vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.02.05 11:50:07 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = kainite_222_450_D2 PREC = Accurate ENCUT = 450 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE K_sv 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE K_sv 06Sep2000 : energy of atom 1 EATOM= -775.0067 kinetic energy error for atom= 0.0026 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0001 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0033 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0057 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0389 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0045 (will be added to EATOM!!) POSCAR: kainite_222_450_D2 positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.691 0.000 0.419- 45 2.78 48 2.78 57 2.93 60 2.93 29 3.22 32 3.22 26 3.34 28 3.38 17 3.47 20 3.47 9 3.91 4 4.26 2 0.309 0.000 0.581- 47 2.78 46 2.78 58 2.93 59 2.93 30 3.22 31 3.22 25 3.34 27 3.38 19 3.47 18 3.47 9 3.91 3 4.26 3 0.193 0.000 0.939- 52 2.79 49 2.79 61 2.83 64 2.83 27 3.09 25 3.16 30 3.22 31 3.22 22 3.39 23 3.39 10 3.88 7 4.25 6 4.25 2 4.26 4 0.807 0.000 0.061- 50 2.79 51 2.79 62 2.83 63 2.83 28 3.09 26 3.16 32 3.22 29 3.22 21 3.39 24 3.39 10 3.88 8 4.25 5 4.25 1 4.26 5 0.888 0.613 0.848- 33 2.82 61 2.83 63 2.84 41 2.84 69 2.88 83 2.92 57 3.08 29 3.09 85 3.27 22 3.41 17 3.56 11 3.68 7 3.92 14 3.97 4 4.25 6 0.499 0.613 0.152- 34 2.82 62 2.83 64 2.84 42 2.84 70 2.88 84 2.92 58 3.08 30 3.09 86 3.27 21 3.41 18 3.56 12 3.68 8 3.92 13 3.97 3 4.25 7 0.112 0.387 0.152- 35 2.82 63 2.83 61 2.84 43 2.84 71 2.88 81 2.92 59 3.08 31 3.09 86 3.27 24 3.41 19 3.56 11 3.68 5 3.92 16 3.97 3 4.25 8 0.501 0.387 0.848- 36 2.82 64 2.83 62 2.84 44 2.84 72 2.88 82 2.92 60 3.08 32 3.09 85 3.27 23 3.41 20 3.56 12 3.68 6 3.92 15 3.97 4 4.25 9 0.500 0.000 0.500- 46 2.04 48 2.04 47 2.04 45 2.04 67 2.09 68 2.09 1 3.91 2 3.91 10 0.000 0.000 0.000- 49 2.04 51 2.04 50 2.04 52 2.04 65 2.16 66 2.16 3 3.88 4 3.88 11 0.000 0.500 0.500- 81 2.04 83 2.04 57 2.06 59 2.06 69 2.08 71 2.08 5 3.68 7 3.68 12 0.500 0.500 0.500- 82 2.04 84 2.04 58 2.06 60 2.06 70 2.08 72 2.08 6 3.68 8 3.68 13 0.752 0.497 0.248- 34 2.02 37 2.04 42 2.07 53 2.08 73 2.11 78 2.13 6 3.97 14 0.751 0.497 0.752- 33 2.02 38 2.04 41 2.07 54 2.08 74 2.11 77 2.13 5 3.97 15 0.248 0.503 0.752- 36 2.02 39 2.04 44 2.07 55 2.08 75 2.11 80 2.13 8 3.97 16 0.249 0.503 0.248- 35 2.02 40 2.04 43 2.07 56 2.08 76 2.11 79 2.13 7 3.97 17 0.766 0.662 0.517- 37 1.47 41 1.47 45 1.47 57 1.48 1 3.47 5 3.56 18 0.572 0.662 0.483- 38 1.47 42 1.47 46 1.47 58 1.48 2 3.47 6 3.56 19 0.234 0.338 0.483- 39 1.47 43 1.47 47 1.47 59 1.48 2 3.47 7 3.56 20 0.428 0.338 0.517- 40 1.47 44 1.47 48 1.47 60 1.48 1 3.47 8 3.56 21 0.734 0.335 0.986- 62 1.46 34 1.48 50 1.48 54 1.48 4 3.39 6 3.41 22 0.931 0.335 0.014- 61 1.46 33 1.48 49 1.48 53 1.48 3 3.39 5 3.41 23 0.266 0.665 0.014- 64 1.46 36 1.48 52 1.48 56 1.48 3 3.39 8 3.41 24 0.069 0.665 0.986- 63 1.46 35 1.48 51 1.48 55 1.48 4 3.39 7 3.41 25 0.212 0.000 0.274- 3 3.16 2 3.34 26 0.788 0.000 0.726- 4 3.16 1 3.34 27 0.140 0.000 0.623- 3 3.09 2 3.38 28 0.860 0.000 0.377- 4 3.09 1 3.38 29 0.789 0.780 0.136- 5 3.09 4 3.22 1 3.22 30 0.431 0.780 0.864- 6 3.09 3 3.22 2 3.22 31 0.211 0.220 0.864- 7 3.09 3 3.22 2 3.22 32 0.569 0.220 0.136- 8 3.09 4 3.22 1 3.22 33 0.839 0.465 0.915- 22 1.48 14 2.02 5 2.82 34 0.696 0.465 0.085- 21 1.48 13 2.02 6 2.82 35 0.161 0.535 0.085- 24 1.48 16 2.02 7 2.82 36 0.304 0.535 0.915- 23 1.48 15 2.02 8 2.82 37 0.803 0.537 0.414- 17 1.47 13 2.04 38 0.660 0.537 0.586- 18 1.47 14 2.04 39 0.197 0.463 0.586- 19 1.47 15 2.04 40 0.340 0.463 0.414- 20 1.47 16 2.04 41 0.763 0.624 0.657- 17 1.47 14 2.07 5 2.84 42 0.613 0.624 0.343- 18 1.47 13 2.07 6 2.84 43 0.237 0.376 0.343- 19 1.47 16 2.07 7 2.84 44 0.387 0.376 0.657- 20 1.47 15 2.07 8 2.84 45 0.659 0.828 0.471- 17 1.47 9 2.04 1 2.78 46 0.512 0.828 0.529- 18 1.47 9 2.04 2 2.78 47 0.341 0.172 0.529- 19 1.47 9 2.04 2 2.78 48 0.488 0.172 0.471- 20 1.47 9 2.04 1 2.78 49 0.985 0.173 0.963- 22 1.48 10 2.04 3 2.79 50 0.842 0.173 0.037- 21 1.48 10 2.04 4 2.79 51 0.015 0.827 0.037- 24 1.48 10 2.04 4 2.79 52 0.158 0.827 0.963- 23 1.48 10 2.04 3 2.79 53 0.892 0.369 0.156- 22 1.48 13 2.08 54 0.739 0.369 0.844- 21 1.48 14 2.08 55 0.108 0.631 0.844- 24 1.48 15 2.08 56 0.261 0.631 0.156- 23 1.48 16 2.08 57 0.840 0.665 0.526- 17 1.48 11 2.06 1 2.93 5 3.08 58 0.495 0.665 0.474- 18 1.48 12 2.06 2 2.93 6 3.08 59 0.160 0.335 0.474- 19 1.48 11 2.06 2 2.93 7 3.08 60 0.505 0.335 0.526- 20 1.48 12 2.06 1 2.93 8 3.08 61 0.006 0.333 0.018- 22 1.46 5 2.83 3 2.83 7 2.84 62 0.660 0.333 0.982- 21 1.46 6 2.83 4 2.83 8 2.84 63 0.994 0.667 0.982- 24 1.46 7 2.83 4 2.83 5 2.84 64 0.340 0.667 0.018- 23 1.46 8 2.83 3 2.83 6 2.84 65 0.040 0.000 0.219- 87 1.00 89 1.00 10 2.16 66 0.960 0.000 0.781- 88 1.00 90 1.00 10 2.16 67 0.521 0.000 0.720- 93 1.00 91 1.00 9 2.09 68 0.479 0.000 0.280- 94 1.00 92 1.00 9 2.09 69 0.039 0.348 0.652- 99 1.00 95 1.00 11 2.08 5 2.88 70 0.614 0.348 0.348- 100 1.00 96 1.00 12 2.08 6 2.88 71 0.961 0.652 0.348- 101 1.00 97 1.00 11 2.08 7 2.88 72 0.386 0.652 0.652- 102 1.00 98 1.00 12 2.08 8 2.88 73 0.667 0.717 0.147- 103 1.00 107 1.00 13 2.11 74 0.616 0.717 0.853- 104 1.00 108 1.00 14 2.11 75 0.333 0.283 0.853- 105 1.00 109 1.00 15 2.11 76 0.384 0.283 0.147- 106 1.00 110 1.00 16 2.11 77 0.884 0.271 0.648- 111 1.00 115 1.00 14 2.13 78 0.845 0.271 0.352- 112 1.00 116 1.00 13 2.13 79 0.116 0.729 0.352- 113 1.00 117 1.00 16 2.13 80 0.155 0.729 0.648- 114 1.00 118 1.00 15 2.13 81 0.011 0.372 0.343- 123 1.00 119 1.00 11 2.04 7 2.92 82 0.617 0.372 0.657- 124 1.00 120 1.00 12 2.04 8 2.92 83 0.989 0.628 0.657- 125 1.00 121 1.00 11 2.04 5 2.92 84 0.383 0.628 0.343- 126 1.00 122 1.00 12 2.04 6 2.92 85 0.647 0.000 0.842- 129 1.00 127 1.00 5 3.27 8 3.27 86 0.353 0.000 0.158- 130 1.00 128 1.00 6 3.27 7 3.27 87 0.091 0.000 0.231- 65 1.00 88 0.909 0.000 0.769- 66 1.00 89 0.014 0.000 0.305- 65 1.00 90 0.986 0.000 0.695- 66 1.00 91 0.571 0.000 0.753- 67 1.00 92 0.429 0.000 0.247- 68 1.00 93 0.500 0.000 0.812- 67 1.00 94 0.500 0.000 0.188- 68 1.00 95 0.097 0.300 0.724- 69 1.00 96 0.603 0.300 0.276- 70 1.00 97 0.903 0.700 0.276- 71 1.00 98 0.397 0.700 0.724- 72 1.00 99 0.057 0.250 0.634- 69 1.00 100 0.693 0.250 0.366- 70 1.00 101 0.943 0.750 0.366- 71 1.00 102 0.307 0.750 0.634- 72 1.00 103 0.711 0.730 0.140- 73 1.00 104 0.559 0.730 0.860- 74 1.00 105 0.289 0.270 0.860- 75 1.00 106 0.441 0.270 0.140- 76 1.00 107 0.600 0.808 0.198- 73 1.00 108 0.592 0.808 0.802- 74 1.00 109 0.400 0.192 0.802- 75 1.00 110 0.408 0.192 0.198- 76 1.00 111 0.958 0.214 0.651- 77 1.00 112 0.829 0.214 0.349- 78 1.00 113 0.042 0.786 0.349- 79 1.00 114 0.171 0.786 0.651- 80 1.00 115 0.898 0.188 0.695- 77 1.00 116 0.914 0.188 0.305- 78 1.00 117 0.102 0.812 0.305- 79 1.00 118 0.086 0.812 0.695- 80 1.00 119 0.075 0.251 0.327- 81 1.00 120 0.674 0.251 0.673- 82 1.00 121 0.925 0.749 0.673- 83 1.00 122 0.326 0.749 0.327- 84 1.00 123 0.948 0.410 0.293- 81 1.00 124 0.642 0.410 0.707- 82 1.00 125 0.052 0.590 0.707- 83 1.00 126 0.358 0.590 0.293- 84 1.00 127 0.692 0.000 0.801- 85 1.00 128 0.308 0.000 0.199- 86 1.00 129 0.649 0.000 0.947- 85 1.00 130 0.351 0.000 0.053- 86 1.00 LATTYP: Found a base centered monoclinic cell. ALAT = 19.6742000000 B/A-ratio = 0.8225188318 C/A-ratio = 0.4824287643 COS(beta) = -0.0850691279 Lattice vectors: A1 = ( 9.8371000000, -8.0912000000, 0.0000000000) A2 = ( 9.8371000000, 8.0912000000, 0.0000000000) A3 = ( -0.8074251200, 0.0000000000, 9.4569941600) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 4 operations were pure point group operations) out of a pool of 4 trial point group operations. The static configuration has the point symmetry C_2h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 4 operations were pure point group operations) out of a pool of 4 trial point group operations. The dynamic configuration has the point symmetry C_2h. Subroutine INISYM returns: Found 4 space group operations (whereof 4 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1505.4389 direct lattice vectors reciprocal lattice vectors 19.674200000 0.000000000 0.000000000 0.050827988 -0.061795531 0.004339624 9.837100000 8.091200000 0.000000000 0.000000000 0.123591062 0.000000000 -0.807425120 0.000000000 9.456994160 0.000000000 0.000000000 0.105741844 length of vectors 19.674200000 12.737191757 9.491399995 0.080131170 0.123591062 0.105741844 position of ions in fractional coordinates (direct lattice) 0.691460000 0.000000000 0.419400000 0.308540000 0.000000000 0.580600000 0.192740000 0.000000000 0.939440000 0.807260000 0.000000000 0.060560000 0.888260000 0.612660000 0.847730000 0.499080000 0.612660000 0.152270000 0.111740000 0.387340000 0.152270000 0.500920000 0.387340000 0.847730000 0.500000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 1.000000000 0.500000000 0.500000000 0.500000000 0.500000000 0.500000000 0.751640000 0.497000000 0.248220000 0.751360000 0.497000000 0.751780000 0.248360000 0.503000000 0.751780000 0.248640000 0.503000000 0.248220000 0.765900000 0.662460000 0.516960000 0.571640000 0.662460000 0.483040000 0.234100000 0.337540000 0.483040000 0.428360000 0.337540000 0.516960000 0.733990000 0.335000000 0.986470000 0.931010000 0.335000000 0.013530000 0.266010000 0.665000000 0.013530000 0.068990000 0.665000000 0.986470000 0.212370000 0.000000000 0.273540000 0.787630000 0.000000000 0.726460000 0.139660000 0.000000000 0.623040000 0.860340000 0.000000000 0.376960000 0.789240000 0.779560000 0.135600000 0.431200000 0.779560000 0.864400000 0.210760000 0.220440000 0.864400000 0.568800000 0.220440000 0.135600000 0.838750000 0.465340000 0.915390000 0.695910000 0.465340000 0.084610000 0.161250000 0.534660000 0.084610000 0.304090000 0.534660000 0.915390000 0.802800000 0.536940000 0.414190000 0.660260000 0.536940000 0.585810000 0.197200000 0.463060000 0.585810000 0.339740000 0.463060000 0.414190000 0.763030000 0.624260000 0.657470000 0.612710000 0.624260000 0.342530000 0.236970000 0.375740000 0.342530000 0.387290000 0.375740000 0.657470000 0.659410000 0.828200000 0.471410000 0.512390000 0.828200000 0.528590000 0.340590000 0.171800000 0.528590000 0.487610000 0.171800000 0.471410000 0.985270000 0.172720000 0.963080000 0.842010000 0.172720000 0.036920000 0.014730000 0.827280000 0.036920000 0.157990000 0.827280000 0.963080000 0.892230000 0.368580000 0.156360000 0.739190000 0.368580000 0.843640000 0.107770000 0.631420000 0.843640000 0.260810000 0.631420000 0.156360000 0.839970000 0.665220000 0.526210000 0.494810000 0.665220000 0.473790000 0.160030000 0.334780000 0.473790000 0.505190000 0.334780000 0.526210000 0.006410000 0.333200000 0.017790000 0.660390000 0.333200000 0.982210000 0.993590000 0.666800000 0.982210000 0.339610000 0.666800000 0.017790000 0.040070000 0.000000000 0.219130000 0.959930000 0.000000000 0.780870000 0.520950000 0.000000000 0.719990000 0.479050000 0.000000000 0.280010000 0.038650000 0.347820000 0.651940000 0.613530000 0.347820000 0.348060000 0.961350000 0.652180000 0.348060000 0.386470000 0.652180000 0.651940000 0.667320000 0.716940000 0.146570000 0.615740000 0.716940000 0.853430000 0.332680000 0.283060000 0.853430000 0.384260000 0.283060000 0.146570000 0.884290000 0.270980000 0.648430000 0.844730000 0.270980000 0.351570000 0.115710000 0.729020000 0.351570000 0.155270000 0.729020000 0.648430000 0.010660000 0.371980000 0.342530000 0.617360000 0.371980000 0.657470000 0.989340000 0.628020000 0.657470000 0.382640000 0.628020000 0.342530000 0.646900000 0.000000000 0.842000000 0.353100000 0.000000000 0.158000000 0.091000000 0.000000000 0.231000000 0.909000000 0.000000000 0.769000000 0.014000000 0.000000000 0.305000000 0.986000000 0.000000000 0.695000000 0.570600000 0.000000000 0.753000000 0.429400000 0.000000000 0.247000000 0.500000000 0.000000000 0.812000000 0.500000000 0.000000000 0.188000000 0.096900000 0.300000000 0.724000000 0.603100000 0.300000000 0.276000000 0.903100000 0.700000000 0.276000000 0.396900000 0.700000000 0.724000000 0.057400000 0.249800000 0.634000000 0.692800000 0.249800000 0.366000000 0.942600000 0.750200000 0.366000000 0.307200000 0.750200000 0.634000000 0.710800000 0.730000000 0.140000000 0.559200000 0.730000000 0.860000000 0.289200000 0.270000000 0.860000000 0.440800000 0.270000000 0.140000000 0.600100000 0.807800000 0.198000000 0.592100000 0.807800000 0.802000000 0.399900000 0.192200000 0.802000000 0.407900000 0.192200000 0.198000000 0.957800000 0.213600000 0.651000000 0.828600000 0.213600000 0.349000000 0.042200000 0.786400000 0.349000000 0.171400000 0.786400000 0.651000000 0.897700000 0.187800000 0.695000000 0.914500000 0.187800000 0.305000000 0.102300000 0.812200000 0.305000000 0.085500000 0.812200000 0.695000000 0.075200000 0.250800000 0.327000000 0.674000000 0.250800000 0.673000000 0.924800000 0.749200000 0.673000000 0.326000000 0.749200000 0.327000000 0.947800000 0.410000000 0.293000000 0.642200000 0.410000000 0.707000000 0.052200000 0.590000000 0.707000000 0.357800000 0.590000000 0.293000000 0.692100000 0.000000000 0.801000000 0.307900000 0.000000000 0.199000000 0.649000000 0.000000000 0.947300000 0.351000000 0.000000000 0.052700000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.025413994 -0.030897765 0.002169812 0.500000000 -0.000000000 0.000000000 0.000000000 0.061795531 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.052870922 0.000000000 0.000000000 0.500000000 Length of vectors 0.040065585 0.061795531 0.052870922 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 6 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 2.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.025414 -0.030898 0.002170 2.000000 0.000000 0.061796 0.000000 1.000000 0.000000 0.000000 0.052871 1.000000 0.025414 -0.030898 0.055041 2.000000 0.000000 0.061796 0.052871 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 352 number of dos NEDOS = 301 number of ions NIONS = 130 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = 882000 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 27466 dimension x,y,z NGX = 140 NGY = 90 NGZ = 70 dimension x,y,z NGXF= 280 NGYF= 180 NGZF= 140 support grid NGXF= 280 NGYF= 180 NGZF= 140 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 11.83, 11.75, 12.26 a.u. NGXF,Y,Z is equivalent to a cutoff of 23.66, 23.49, 24.52 a.u. SYSTEM = kainite_222_450_D2 POSCAR = kainite_222_450_D2 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 450.0 eV 33.07 Ry 5.75 a.u. 34.03 22.03 16.42*2*pi/ulx,y,z ENINI = 450.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 600 number of steps for IOM NBLOCK = 1; KBLOCK = 600 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.885E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 39.10 24.30 32.07 35.45 16.00 1.00 Ionic Valenz ZVAL = 9.00 2.00 6.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 560.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.71E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.58 78.15 Fermi-wavevector in a.u.,A,eV,Ry = 1.177379 2.224925 18.860701 1.386222 Thomas-Fermi vector in A = 2.313727 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 72 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1505.44 direct lattice vectors reciprocal lattice vectors 19.674200000 0.000000000 0.000000000 0.050827988 -0.061795531 0.004339624 9.837100000 8.091200000 0.000000000 0.000000000 0.123591062 0.000000000 -0.807425120 0.000000000 9.456994160 0.000000000 0.000000000 0.105741844 length of vectors 19.674200000 12.737191757 9.491399995 0.080131170 0.123591062 0.105741844 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02541399 -0.03089777 0.00216981 0.250 0.00000000 0.06179553 0.00000000 0.125 0.00000000 0.00000000 0.05287092 0.125 0.02541399 -0.03089777 0.05504073 0.250 0.00000000 0.06179553 0.05287092 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.69146000 0.00000000 0.41940000 0.30854000 0.00000000 0.58060000 0.19274000 0.00000000 0.93944000 0.80726000 0.00000000 0.06056000 0.88826000 0.61266000 0.84773000 0.49908000 0.61266000 0.15227000 0.11174000 0.38734000 0.15227000 0.50092000 0.38734000 0.84773000 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75164000 0.49700000 0.24822000 0.75136000 0.49700000 0.75178000 0.24836000 0.50300000 0.75178000 0.24864000 0.50300000 0.24822000 0.76590000 0.66246000 0.51696000 0.57164000 0.66246000 0.48304000 0.23410000 0.33754000 0.48304000 0.42836000 0.33754000 0.51696000 0.73399000 0.33500000 0.98647000 0.93101000 0.33500000 0.01353000 0.26601000 0.66500000 0.01353000 0.06899000 0.66500000 0.98647000 0.21237000 0.00000000 0.27354000 0.78763000 0.00000000 0.72646000 0.13966000 0.00000000 0.62304000 0.86034000 0.00000000 0.37696000 0.78924000 0.77956000 0.13560000 0.43120000 0.77956000 0.86440000 0.21076000 0.22044000 0.86440000 0.56880000 0.22044000 0.13560000 0.83875000 0.46534000 0.91539000 0.69591000 0.46534000 0.08461000 0.16125000 0.53466000 0.08461000 0.30409000 0.53466000 0.91539000 0.80280000 0.53694000 0.41419000 0.66026000 0.53694000 0.58581000 0.19720000 0.46306000 0.58581000 0.33974000 0.46306000 0.41419000 0.76303000 0.62426000 0.65747000 0.61271000 0.62426000 0.34253000 0.23697000 0.37574000 0.34253000 0.38729000 0.37574000 0.65747000 0.65941000 0.82820000 0.47141000 0.51239000 0.82820000 0.52859000 0.34059000 0.17180000 0.52859000 0.48761000 0.17180000 0.47141000 0.98527000 0.17272000 0.96308000 0.84201000 0.17272000 0.03692000 0.01473000 0.82728000 0.03692000 0.15799000 0.82728000 0.96308000 0.89223000 0.36858000 0.15636000 0.73919000 0.36858000 0.84364000 0.10777000 0.63142000 0.84364000 0.26081000 0.63142000 0.15636000 0.83997000 0.66522000 0.52621000 0.49481000 0.66522000 0.47379000 0.16003000 0.33478000 0.47379000 0.50519000 0.33478000 0.52621000 0.00641000 0.33320000 0.01779000 0.66039000 0.33320000 0.98221000 0.99359000 0.66680000 0.98221000 0.33961000 0.66680000 0.01779000 0.04007000 0.00000000 0.21913000 0.95993000 0.00000000 0.78087000 0.52095000 0.00000000 0.71999000 0.47905000 0.00000000 0.28001000 0.03865000 0.34782000 0.65194000 0.61353000 0.34782000 0.34806000 0.96135000 0.65218000 0.34806000 0.38647000 0.65218000 0.65194000 0.66732000 0.71694000 0.14657000 0.61574000 0.71694000 0.85343000 0.33268000 0.28306000 0.85343000 0.38426000 0.28306000 0.14657000 0.88429000 0.27098000 0.64843000 0.84473000 0.27098000 0.35157000 0.11571000 0.72902000 0.35157000 0.15527000 0.72902000 0.64843000 0.01066000 0.37198000 0.34253000 0.61736000 0.37198000 0.65747000 0.98934000 0.62802000 0.65747000 0.38264000 0.62802000 0.34253000 0.64690000 0.00000000 0.84200000 0.35310000 0.00000000 0.15800000 0.09100000 0.00000000 0.23100000 0.90900000 0.00000000 0.76900000 0.01400000 0.00000000 0.30500000 0.98600000 0.00000000 0.69500000 0.57060000 0.00000000 0.75300000 0.42940000 0.00000000 0.24700000 0.50000000 0.00000000 0.81200000 0.50000000 0.00000000 0.18800000 0.09690000 0.30000000 0.72400000 0.60310000 0.30000000 0.27600000 0.90310000 0.70000000 0.27600000 0.39690000 0.70000000 0.72400000 0.05740000 0.24980000 0.63400000 0.69280000 0.24980000 0.36600000 0.94260000 0.75020000 0.36600000 0.30720000 0.75020000 0.63400000 0.71080000 0.73000000 0.14000000 0.55920000 0.73000000 0.86000000 0.28920000 0.27000000 0.86000000 0.44080000 0.27000000 0.14000000 0.60010000 0.80780000 0.19800000 0.59210000 0.80780000 0.80200000 0.39990000 0.19220000 0.80200000 0.40790000 0.19220000 0.19800000 0.95780000 0.21360000 0.65100000 0.82860000 0.21360000 0.34900000 0.04220000 0.78640000 0.34900000 0.17140000 0.78640000 0.65100000 0.89770000 0.18780000 0.69500000 0.91450000 0.18780000 0.30500000 0.10230000 0.81220000 0.30500000 0.08550000 0.81220000 0.69500000 0.07520000 0.25080000 0.32700000 0.67400000 0.25080000 0.67300000 0.92480000 0.74920000 0.67300000 0.32600000 0.74920000 0.32700000 0.94780000 0.41000000 0.29300000 0.64220000 0.41000000 0.70700000 0.05220000 0.59000000 0.70700000 0.35780000 0.59000000 0.29300000 0.69210000 0.00000000 0.80100000 0.30790000 0.00000000 0.19900000 0.64900000 0.00000000 0.94730000 0.35100000 0.00000000 0.05270000 position of ions in cartesian coordinates (Angst): 13.26528824 0.00000000 3.96626335 5.60148664 0.00000000 5.49073081 3.03347785 0.00000000 8.88427859 15.83329703 0.00000000 0.57271557 22.81812408 4.95715459 8.01697766 15.72285080 4.95715459 1.44001650 5.88575080 3.13404541 1.44001650 12.98102408 3.13404541 8.01697766 9.43338744 0.00000000 4.72849708 0.00000000 0.00000000 0.00000000 4.51483744 4.04560000 4.72849708 14.35193744 4.04560000 4.72849708 19.47653532 4.02132640 2.34741509 19.06443956 4.02132640 7.10957907 9.22733956 4.06987360 7.10957907 9.63943532 4.06987360 2.34741509 21.16774856 5.36009635 4.88888770 17.37322632 5.36009635 4.56810646 7.53612632 2.73110365 4.56810646 11.33064856 2.73110365 4.88888770 16.93959390 2.71055200 9.32904103 21.60138098 2.71055200 0.12795313 11.76428098 5.38064800 0.12795313 7.10249390 5.38064800 9.32904103 3.95734679 0.00000000 2.58686618 14.90942809 0.00000000 6.87012798 2.24464063 0.00000000 5.89208564 16.62213425 0.00000000 3.56490852 23.08678844 6.30757587 1.28236841 15.45418644 6.30757587 8.17462575 5.61708644 1.78362413 8.17462575 13.24968844 1.78362413 1.28236841 20.34022248 3.76515901 8.65683788 18.20075240 3.76515901 0.80015628 8.36365240 4.32604099 0.80015628 10.50312248 4.32604099 8.65683788 20.74195282 4.34448893 3.91699241 17.79902206 4.34448893 5.54000175 7.96192206 3.74671107 5.54000175 10.90485282 3.74671107 3.91699241 20.62205508 5.05101251 6.21768995 17.91891980 5.05101251 3.23930421 8.08181980 3.04018749 3.23930421 10.78495508 3.04018749 6.21768995 20.73982217 6.70113184 4.45812162 17.80115271 6.70113184 4.99887254 7.96405271 1.39006816 4.99887254 10.90272217 1.39006816 4.45812162 20.30584796 1.39751206 9.10784194 18.23512692 1.39751206 0.34915222 8.39802692 6.69368794 0.34915222 10.46874796 6.69368794 9.10784194 21.05342079 2.98225450 1.47869561 17.48755409 2.98225450 7.97829855 7.65045409 5.10894550 7.97829855 11.21632079 5.10894550 1.47869561 22.64469826 5.38242806 4.97636490 15.89627662 5.38242806 4.48062926 6.05917662 2.70877194 4.48062926 12.80759826 2.70877194 4.97636490 3.38946925 2.69598784 0.16823993 15.47730563 2.69598784 9.28875423 25.31440563 5.39521216 9.28875423 13.22656925 5.39521216 0.16823993 0.61141413 0.00000000 2.07231113 18.25536075 0.00000000 7.38468303 9.66793648 0.00000000 6.80894123 9.19883840 0.00000000 2.64805293 3.65555522 2.81428118 6.16539277 15.21121966 2.81428118 3.29160139 25.04831966 5.27691882 3.29160139 13.49265522 5.27691882 6.16539277 20.06325332 5.80090493 1.38611163 18.47772156 5.80090493 8.07088253 8.64062156 2.29029507 8.07088253 10.22615332 2.29029507 1.38611163 19.53979701 2.19255338 6.13219872 19.00117787 2.19255338 3.32479544 9.16407787 5.89864662 3.32479544 9.70269701 5.89864662 6.13219872 3.59236410 3.00976458 3.23930421 15.27441078 3.00976458 6.21768995 25.11151078 5.08143542 6.21768995 13.42946410 5.08143542 3.23930421 12.04738803 0.00000000 7.96278908 6.81938685 0.00000000 1.49420508 1.60383700 0.00000000 2.18456565 17.26293788 0.00000000 7.27242851 0.02917414 0.00000000 2.88438322 18.83760074 0.00000000 6.57261094 10.61810740 0.00000000 7.12111660 8.24866748 0.00000000 2.33587756 9.18147080 0.00000000 7.67907926 9.68530408 0.00000000 1.77791490 4.27298419 2.42736000 6.84686377 14.59379069 2.42736000 2.61013039 24.43089069 5.66384000 2.61013039 14.11008419 5.66384000 6.84686377 3.07469913 2.02118176 5.99573430 15.79207575 2.02118176 3.46125986 25.62917575 6.07001824 3.46125986 12.91179913 6.07001824 5.99573430 21.05246484 5.90657600 1.32397918 17.48851004 5.90657600 8.13301498 7.65141004 2.18462400 8.13301498 11.21536484 2.18462400 1.32397918 19.59302663 6.53607136 1.87248484 18.94794825 6.53607136 7.58450932 9.11084825 1.55512864 7.58450932 9.75592663 1.55512864 1.87248484 20.41951957 1.72828032 6.15650320 18.12145531 1.72828032 3.30049096 8.28435531 6.36291968 3.30049096 10.58241957 6.36291968 6.15650320 18.94777626 1.51952736 6.57261094 19.59319862 1.51952736 2.88438322 9.75609862 6.57167264 2.88438322 9.11067626 6.57167264 6.57261094 3.68261651 2.02927296 3.09243709 15.18415837 2.02927296 6.36455707 25.02125837 6.06192704 6.36455707 13.51971651 6.06192704 3.09243709 22.44384220 3.31739200 2.77089929 16.09713268 3.31739200 6.68609487 6.26003268 4.77380800 6.68609487 12.60674220 4.77380800 2.77089929 12.96976630 0.00000000 7.57505232 5.89700858 0.00000000 1.88194184 12.00368198 0.00000000 8.95861057 6.86309290 0.00000000 0.49838359 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 32623 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 32620 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 32668 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 32534 k-point 5 : 0.5000 0.0000 0.5000 plane waves: 32626 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 32638 maximum and minimum number of plane-waves per node : 32668 32534 maximum number of plane-waves: 32668 maximum index in each direction: IXMAX= 34 IYMAX= 22 IZMAX= 16 IXMIN= -34 IYMIN= -22 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults NGX is ok and might be reduce to 140 NGY is ok and might be reduce to 90 NGZ is ok and might be reduce to 70 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 323875. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 190281. kBytes fftplans : 11318. kBytes grid : 55673. kBytes one-center: 1054. kBytes wavefun : 35549. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 69 NGY = 45 NGZ = 33 (NGX =280 NGY =180 NGZ =140) gives a total of 102465 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 896 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.155 Maximum number of real-space cells 3x 4x 3 Maximum number of reciprocal cells 4x 3x 2 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.3827076E+04 (-0.2658029E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889058 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02525883 eigenvalues EBANDS = -1310.38059615 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3827.07563960 eV energy without entropy = 3827.10089843 energy(sigma->0) = 3827.08826902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4253720E+04 (-0.4167166E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889058 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5564.12623540 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.64474082 eV energy without entropy = -426.64474082 energy(sigma->0) = -426.64474082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.3176703E+03 (-0.3164101E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889058 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5881.79652161 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -744.31502702 eV energy without entropy = -744.31502702 energy(sigma->0) = -744.31502702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6016 total energy-change (2. order) :-0.6567990E+01 (-0.6552725E+01) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889058 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5888.36451150 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -750.88301692 eV energy without entropy = -750.88301692 energy(sigma->0) = -750.88301692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.3725570E+00 (-0.3724528E+00) number of electron 559.9999943 magnetization augmentation part 42.6318893 magnetization Broyden mixing: rms(total) = 0.13275E+02 rms(broyden)= 0.13273E+02 rms(prec ) = 0.13775E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889058 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5888.73706852 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.25557394 eV energy without entropy = -751.25557394 energy(sigma->0) = -751.25557394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.7773925E+02 (-0.3218930E+02) number of electron 559.9999951 magnetization augmentation part 35.4254696 magnetization Broyden mixing: rms(total) = 0.76527E+01 rms(broyden)= 0.76521E+01 rms(prec ) = 0.76974E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7297 1.7297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13879.91285101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1844.95490126 PAW double counting = 42062.94633947 -41703.24430109 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5001.42527250 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.51631939 eV energy without entropy = -673.51631939 energy(sigma->0) = -673.51631939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1753179E+00 (-0.2173219E+01) number of electron 559.9999950 magnetization augmentation part 35.0115367 magnetization Broyden mixing: rms(total) = 0.12505E+01 rms(broyden)= 0.12503E+01 rms(prec ) = 0.13042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4115 1.1430 1.6801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14055.40302302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1857.59205496 PAW double counting = 62100.44415520 -61743.47955699 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4836.01013188 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.69163725 eV energy without entropy = -673.69163725 energy(sigma->0) = -673.69163725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.1554414E+00 (-0.1306468E+00) number of electron 559.9999950 magnetization augmentation part 35.2746740 magnetization Broyden mixing: rms(total) = 0.39991E+00 rms(broyden)= 0.39989E+00 rms(prec ) = 0.44477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5437 1.0748 2.0584 1.4978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14065.35206511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1858.33273636 PAW double counting = 65177.82386071 -64821.67977286 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4825.82581944 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.53619587 eV energy without entropy = -673.53619587 energy(sigma->0) = -673.53619587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1423641E-02 (-0.2407988E-01) number of electron 559.9999950 magnetization augmentation part 35.2218942 magnetization Broyden mixing: rms(total) = 0.10639E+00 rms(broyden)= 0.10639E+00 rms(prec ) = 0.12959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5558 2.3770 1.6500 1.0981 1.0981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14107.64056215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.27504298 PAW double counting = 66725.32662435 -66370.27669185 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4785.38689732 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.53761951 eV energy without entropy = -673.53761951 energy(sigma->0) = -673.53761951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) :-0.7490132E-02 (-0.5740815E-02) number of electron 559.9999950 magnetization augmentation part 35.1947025 magnetization Broyden mixing: rms(total) = 0.53714E-01 rms(broyden)= 0.53709E-01 rms(prec ) = 0.64464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5255 2.2940 2.0371 1.2009 1.2009 0.8945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14119.04586464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.00738932 PAW double counting = 67042.68400703 -66687.71297709 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4774.64252874 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.54510965 eV energy without entropy = -673.54510965 energy(sigma->0) = -673.54510965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2594208E-02 (-0.1191670E-02) number of electron 559.9999950 magnetization augmentation part 35.2040550 magnetization Broyden mixing: rms(total) = 0.25286E-01 rms(broyden)= 0.25283E-01 rms(prec ) = 0.33470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5682 2.5538 2.2383 1.4340 1.0477 1.0676 1.0676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14121.26440273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.07914206 PAW double counting = 66985.01958636 -66629.91378886 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4772.63310517 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.54770385 eV energy without entropy = -673.54770385 energy(sigma->0) = -673.54770385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2681185E-03 (-0.4123757E-03) number of electron 559.9999950 magnetization augmentation part 35.2012140 magnetization Broyden mixing: rms(total) = 0.83207E-02 rms(broyden)= 0.83166E-02 rms(prec ) = 0.13431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5697 2.7656 2.4643 1.5609 1.1371 0.9957 1.0321 1.0321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14124.60678599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.23230636 PAW double counting = 66974.55395542 -66619.40350498 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4769.48880726 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.54797197 eV energy without entropy = -673.54797197 energy(sigma->0) = -673.54797197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2651168E-04 (-0.1469760E-03) number of electron 559.9999950 magnetization augmentation part 35.2035816 magnetization Broyden mixing: rms(total) = 0.56327E-02 rms(broyden)= 0.56308E-02 rms(prec ) = 0.73153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6251 3.1500 2.3507 1.9407 1.2380 1.2380 0.9784 1.0524 1.0524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14125.50691865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.24405212 PAW double counting = 66960.28511340 -66605.10092828 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4768.63418155 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.54799848 eV energy without entropy = -673.54799848 energy(sigma->0) = -673.54799848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1308686E-04 (-0.5406495E-04) number of electron 559.9999950 magnetization augmentation part 35.2028934 magnetization Broyden mixing: rms(total) = 0.32104E-02 rms(broyden)= 0.32090E-02 rms(prec ) = 0.38106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6154 3.4337 2.4261 1.9103 1.4662 1.1325 1.1325 0.9495 1.0439 1.0439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14126.10335627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.25985631 PAW double counting = 66968.16965563 -66612.99721607 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4768.04181564 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.54801157 eV energy without entropy = -673.54801157 energy(sigma->0) = -673.54801157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.4722569E-05 (-0.8773208E-05) number of electron 559.9999950 magnetization augmentation part 35.2028934 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14126.12592233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.25513720 PAW double counting = 66962.28985319 -66607.12090183 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4768.01103755 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.54800685 eV energy without entropy = -673.54800685 energy(sigma->0) = -673.54800685 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2609 2 -35.2609 3 -34.9176 4 -34.9176 5 -34.8511 6 -34.8511 7 -34.8511 8 -34.8511 9 -39.3461 10 -39.2598 11 -38.7620 12 -38.7619 13 -38.6753 14 -38.6753 15 -38.6753 16 -38.6753 17 -94.7986 18 -94.7986 19 -94.7986 20 -94.7986 21 -94.5528 22 -94.5528 23 -94.5528 24 -94.5528 25 -93.9005 26 -93.9005 27 -93.6537 28 -93.6537 29 -93.2064 30 -93.2063 31 -93.2064 32 -93.2063 33 -74.0537 34 -74.0537 35 -74.0537 36 -74.0537 37 -74.2081 38 -74.2081 39 -74.2081 40 -74.2081 41 -74.3630 42 -74.3630 43 -74.3630 44 -74.3630 45 -74.5088 46 -74.5088 47 -74.5088 48 -74.5088 49 -74.3332 50 -74.3332 51 -74.3332 52 -74.3332 53 -74.2773 54 -74.2773 55 -74.2773 56 -74.2773 57 -74.4235 58 -74.4235 59 -74.4235 60 -74.4235 61 -73.9287 62 -73.9287 63 -73.9287 64 -73.9287 65 -76.4529 66 -76.4529 67 -76.2689 68 -76.2689 69 -75.1102 70 -75.1102 71 -75.1102 72 -75.1102 73 -74.5748 74 -74.5748 75 -74.5748 76 -74.5748 77 -75.0009 78 -75.0009 79 -75.0009 80 -75.0009 81 -74.9649 82 -74.9649 83 -74.9649 84 -74.9649 85 -75.1575 86 -75.1575 87 -39.5891 88 -39.5891 89 -40.5024 90 -40.5024 91 -38.9868 92 -38.9868 93 -40.3549 94 -40.3549 95 -38.3319 96 -38.3319 97 -38.3319 98 -38.3319 99 -38.5825 100 -38.5825 101 -38.5825 102 -38.5825 103 -37.9368 104 -37.9367 105 -37.9368 106 -37.9367 107 -38.5680 108 -38.5679 109 -38.5680 110 -38.5679 111 -38.5232 112 -38.5232 113 -38.5232 114 -38.5232 115 -38.8477 116 -38.8477 117 -38.8477 118 -38.8477 119 -38.4126 120 -38.4126 121 -38.4126 122 -38.4126 123 -38.2169 124 -38.2170 125 -38.2169 126 -38.2170 127 -38.5943 128 -38.5943 129 -38.6553 130 -38.6553 E-fermi : -0.0592 XC(G=0): -8.6051 alpha+bet : -7.8258 Fermi energy: -0.0591886151 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9859 2.00000 2 -27.9859 2.00000 3 -27.6615 2.00000 4 -27.6614 2.00000 5 -27.5880 2.00000 6 -27.5880 2.00000 7 -27.5801 2.00000 8 -27.5800 2.00000 9 -23.4682 2.00000 10 -23.4574 2.00000 11 -23.4068 2.00000 12 -23.4030 2.00000 13 -23.2036 2.00000 14 -23.1956 2.00000 15 -23.1453 2.00000 16 -23.1389 2.00000 17 -21.0776 2.00000 18 -21.0618 2.00000 19 -21.0263 2.00000 20 -21.0121 2.00000 21 -19.8296 2.00000 22 -19.8248 2.00000 23 -19.7628 2.00000 24 -19.7620 2.00000 25 -19.7008 2.00000 26 -19.6316 2.00000 27 -19.6264 2.00000 28 -19.5680 2.00000 29 -19.5674 2.00000 30 -19.5663 2.00000 31 -19.5369 2.00000 32 -19.5243 2.00000 33 -19.5194 2.00000 34 -19.5096 2.00000 35 -19.2832 2.00000 36 -19.2343 2.00000 37 -19.2305 2.00000 38 -19.2251 2.00000 39 -19.2002 2.00000 40 -19.1676 2.00000 41 -19.1229 2.00000 42 -19.1062 2.00000 43 -19.1001 2.00000 44 -19.0854 2.00000 45 -19.0598 2.00000 46 -19.0589 2.00000 47 -19.0236 2.00000 48 -19.0123 2.00000 49 -19.0102 2.00000 50 -19.0058 2.00000 51 -18.9861 2.00000 52 -18.9525 2.00000 53 -18.9508 2.00000 54 -18.9122 2.00000 55 -18.8675 2.00000 56 -18.8498 2.00000 57 -18.8482 2.00000 58 -18.8475 2.00000 59 -18.7539 2.00000 60 -18.7538 2.00000 61 -18.7317 2.00000 62 -18.7258 2.00000 63 -13.5202 2.00000 64 -13.5191 2.00000 65 -13.2219 2.00000 66 -13.2212 2.00000 67 -12.9512 2.00000 68 -12.9482 2.00000 69 -12.8159 2.00000 70 -12.8150 2.00000 71 -11.5136 2.00000 72 -11.5132 2.00000 73 -11.4862 2.00000 74 -11.4838 2.00000 75 -11.4676 2.00000 76 -11.4676 2.00000 77 -11.1986 2.00000 78 -11.1943 2.00000 79 -11.1930 2.00000 80 -11.1912 2.00000 81 -11.1764 2.00000 82 -11.1715 2.00000 83 -11.1712 2.00000 84 -11.1613 2.00000 85 -11.1313 2.00000 86 -11.1309 2.00000 87 -11.0937 2.00000 88 -11.0917 2.00000 89 -11.0825 2.00000 90 -11.0819 2.00000 91 -11.0776 2.00000 92 -11.0726 2.00000 93 -11.0565 2.00000 94 -11.0561 2.00000 95 -9.6340 2.00000 96 -9.6328 2.00000 97 -9.3483 2.00000 98 -9.1272 2.00000 99 -9.1060 2.00000 100 -8.9048 2.00000 101 -8.9043 2.00000 102 -8.8190 2.00000 103 -8.8074 2.00000 104 -8.5790 2.00000 105 -8.5752 2.00000 106 -8.4667 2.00000 107 -7.9969 2.00000 108 -7.9907 2.00000 109 -7.7492 2.00000 110 -7.6986 2.00000 111 -7.6716 2.00000 112 -7.5769 2.00000 113 -7.5761 2.00000 114 -7.5599 2.00000 115 -7.4789 2.00000 116 -7.4698 2.00000 117 -7.4358 2.00000 118 -7.3533 2.00000 119 -7.2496 2.00000 120 -7.2213 2.00000 121 -7.2043 2.00000 122 -7.1977 2.00000 123 -7.1928 2.00000 124 -7.1755 2.00000 125 -7.0753 2.00000 126 -6.9606 2.00000 127 -6.8682 2.00000 128 -6.8337 2.00000 129 -6.7731 2.00000 130 -6.7252 2.00000 131 -6.6285 2.00000 132 -6.6261 2.00000 133 -6.5488 2.00000 134 -6.5436 2.00000 135 -6.5138 2.00000 136 -6.3798 2.00000 137 -6.3307 2.00000 138 -6.2992 2.00000 139 -6.2453 2.00000 140 -6.2083 2.00000 141 -6.1584 2.00000 142 -6.1254 2.00000 143 -6.0855 2.00000 144 -6.0666 2.00000 145 -6.0607 2.00000 146 -6.0393 2.00000 147 -5.8938 2.00000 148 -5.8740 2.00000 149 -5.7059 2.00000 150 -5.6396 2.00000 151 -5.3815 2.00000 152 -5.3660 2.00000 153 -5.3622 2.00000 154 -5.3295 2.00000 155 -5.1610 2.00000 156 -5.0760 2.00000 157 -4.9542 2.00000 158 -4.7167 2.00000 159 -4.6936 2.00000 160 -4.6337 2.00000 161 -4.6021 2.00000 162 -4.4853 2.00000 163 -4.4194 2.00000 164 -4.3174 2.00000 165 -4.2104 2.00000 166 -4.0791 2.00000 167 -3.9531 2.00000 168 -3.9101 2.00000 169 -3.8735 2.00000 170 -3.7515 2.00000 171 -3.6968 2.00000 172 -3.5763 2.00000 173 -3.5655 2.00000 174 -3.5466 2.00000 175 -3.5427 2.00000 176 -3.4682 2.00000 177 -3.4094 2.00000 178 -3.3435 2.00000 179 -3.3228 2.00000 180 -3.3226 2.00000 181 -3.2614 2.00000 182 -3.2280 2.00000 183 -3.2223 2.00000 184 -3.1710 2.00000 185 -3.1562 2.00000 186 -3.1103 2.00000 187 -3.1076 2.00000 188 -3.0866 2.00000 189 -3.0823 2.00000 190 -3.0595 2.00000 191 -2.9616 2.00000 192 -2.9532 2.00000 193 -2.9529 2.00000 194 -2.9528 2.00000 195 -2.8739 2.00000 196 -2.8514 2.00000 197 -2.8241 2.00000 198 -2.8090 2.00000 199 -2.7697 2.00000 200 -2.7097 2.00000 201 -2.6997 2.00000 202 -2.6853 2.00000 203 -2.6340 2.00000 204 -2.6227 2.00000 205 -2.5858 2.00000 206 -2.5299 2.00000 207 -2.5173 2.00000 208 -2.4867 2.00000 209 -2.4866 2.00000 210 -2.4573 2.00000 211 -2.3808 2.00000 212 -2.3639 2.00000 213 -2.3230 2.00000 214 -2.3063 2.00000 215 -2.3037 2.00000 216 -2.2614 2.00000 217 -2.2420 2.00000 218 -2.2186 2.00000 219 -2.1813 2.00000 220 -2.1695 2.00000 221 -2.1343 2.00000 222 -2.1185 2.00000 223 -2.0485 2.00000 224 -1.9746 2.00000 225 -1.8356 2.00000 226 -1.8137 2.00000 227 -1.7836 2.00000 228 -1.7475 2.00000 229 -1.7249 2.00000 230 -1.6821 2.00000 231 -1.6532 2.00000 232 -1.6517 2.00000 233 -1.6129 2.00000 234 -1.5823 2.00000 235 -1.4976 2.00000 236 -1.4975 2.00000 237 -1.4586 2.00000 238 -1.4314 2.00000 239 -1.3438 2.00000 240 -1.3426 2.00000 241 -1.3374 2.00000 242 -1.2816 2.00000 243 -1.2663 2.00000 244 -1.2413 2.00000 245 -1.1746 2.00000 246 -1.1444 2.00000 247 -1.1254 2.00000 248 -1.1101 2.00000 249 -1.0479 2.00000 250 -1.0199 2.00000 251 -1.0163 2.00000 252 -0.9780 2.00000 253 -0.9670 2.00000 254 -0.9655 2.00000 255 -0.9572 2.00000 256 -0.9042 2.00000 257 -0.9015 2.00000 258 -0.8936 2.00000 259 -0.8311 2.00000 260 -0.8298 2.00000 261 -0.8173 2.00000 262 -0.7872 2.00000 263 -0.7521 2.00000 264 -0.7500 2.00000 265 -0.7306 2.00000 266 -0.6630 2.00000 267 -0.6617 2.00000 268 -0.6420 2.00000 269 -0.6279 2.00000 270 -0.6264 2.00000 271 -0.6067 2.00000 272 -0.5703 2.00000 273 -0.5407 2.00000 274 -0.5387 2.00000 275 -0.4862 2.00000 276 -0.4845 2.00000 277 -0.4596 2.00000 278 -0.3939 2.00000 279 -0.3901 2.00000 280 -0.3744 2.00000 281 4.1656 0.00000 282 4.7192 0.00000 283 5.3513 0.00000 284 5.7496 0.00000 285 5.7820 0.00000 286 6.0063 0.00000 287 6.4154 0.00000 288 6.4493 0.00000 289 6.5197 0.00000 290 6.5697 0.00000 291 6.8604 0.00000 292 7.0357 0.00000 293 7.1507 0.00000 294 7.1867 0.00000 295 7.2510 0.00000 296 7.3384 0.00000 297 7.3462 0.00000 298 7.3576 0.00000 299 7.4141 0.00000 300 7.5935 0.00000 301 7.6496 0.00000 302 7.6633 0.00000 303 7.6800 0.00000 304 7.7165 0.00000 305 7.7262 0.00000 306 7.7409 0.00000 307 7.8364 0.00000 308 7.8783 0.00000 309 7.8947 0.00000 310 7.9071 0.00000 311 8.0072 0.00000 312 8.0413 0.00000 313 8.0865 0.00000 314 8.0868 0.00000 315 8.1180 0.00000 316 8.2193 0.00000 317 8.2317 0.00000 318 8.2416 0.00000 319 8.3014 0.00000 320 8.3255 0.00000 321 8.3304 0.00000 322 8.4050 0.00000 323 8.4097 0.00000 324 8.4197 0.00000 325 8.4831 0.00000 326 8.5053 0.00000 327 8.5073 0.00000 328 8.5354 0.00000 329 8.5960 0.00000 330 8.6429 0.00000 331 8.7104 0.00000 332 8.7636 0.00000 333 8.7735 0.00000 334 8.8218 0.00000 335 8.8352 0.00000 336 8.8805 0.00000 337 8.8893 0.00000 338 8.9170 0.00000 339 8.9437 0.00000 340 8.9754 0.00000 341 9.0176 0.00000 342 9.0463 0.00000 343 9.1134 0.00000 344 9.1180 0.00000 345 9.1697 0.00000 346 9.2040 0.00000 347 9.2262 0.00000 348 9.2341 0.00000 349 9.3219 0.00000 350 9.3438 0.00000 351 9.3779 0.00000 352 9.4335 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9859 2.00000 2 -27.9859 2.00000 3 -27.6615 2.00000 4 -27.6615 2.00000 5 -27.5880 2.00000 6 -27.5880 2.00000 7 -27.5800 2.00000 8 -27.5800 2.00000 9 -23.4673 2.00000 10 -23.4583 2.00000 11 -23.4076 2.00000 12 -23.4021 2.00000 13 -23.2041 2.00000 14 -23.1951 2.00000 15 -23.1446 2.00000 16 -23.1395 2.00000 17 -21.0776 2.00000 18 -21.0618 2.00000 19 -21.0263 2.00000 20 -21.0121 2.00000 21 -19.8273 2.00000 22 -19.8271 2.00000 23 -19.7623 2.00000 24 -19.7618 2.00000 25 -19.7021 2.00000 26 -19.6311 2.00000 27 -19.6252 2.00000 28 -19.5699 2.00000 29 -19.5674 2.00000 30 -19.5638 2.00000 31 -19.5374 2.00000 32 -19.5323 2.00000 33 -19.5136 2.00000 34 -19.5082 2.00000 35 -19.2848 2.00000 36 -19.2346 2.00000 37 -19.2333 2.00000 38 -19.2249 2.00000 39 -19.1994 2.00000 40 -19.1635 2.00000 41 -19.1195 2.00000 42 -19.1069 2.00000 43 -19.0908 2.00000 44 -19.0895 2.00000 45 -19.0652 2.00000 46 -19.0633 2.00000 47 -19.0271 2.00000 48 -19.0125 2.00000 49 -19.0119 2.00000 50 -19.0025 2.00000 51 -18.9828 2.00000 52 -18.9569 2.00000 53 -18.9476 2.00000 54 -18.9107 2.00000 55 -18.8675 2.00000 56 -18.8505 2.00000 57 -18.8481 2.00000 58 -18.8472 2.00000 59 -18.7544 2.00000 60 -18.7534 2.00000 61 -18.7302 2.00000 62 -18.7273 2.00000 63 -13.5197 2.00000 64 -13.5196 2.00000 65 -13.2218 2.00000 66 -13.2213 2.00000 67 -12.9503 2.00000 68 -12.9491 2.00000 69 -12.8159 2.00000 70 -12.8148 2.00000 71 -11.5139 2.00000 72 -11.5131 2.00000 73 -11.4854 2.00000 74 -11.4845 2.00000 75 -11.4676 2.00000 76 -11.4675 2.00000 77 -11.1968 2.00000 78 -11.1968 2.00000 79 -11.1925 2.00000 80 -11.1924 2.00000 81 -11.1746 2.00000 82 -11.1735 2.00000 83 -11.1666 2.00000 84 -11.1654 2.00000 85 -11.1308 2.00000 86 -11.1307 2.00000 87 -11.0929 2.00000 88 -11.0929 2.00000 89 -11.0824 2.00000 90 -11.0820 2.00000 91 -11.0753 2.00000 92 -11.0751 2.00000 93 -11.0563 2.00000 94 -11.0562 2.00000 95 -9.6334 2.00000 96 -9.6326 2.00000 97 -9.3311 2.00000 98 -9.1787 2.00000 99 -9.0898 2.00000 100 -8.9491 2.00000 101 -8.8194 2.00000 102 -8.7995 2.00000 103 -8.7882 2.00000 104 -8.6653 2.00000 105 -8.5635 2.00000 106 -8.4572 2.00000 107 -7.9950 2.00000 108 -7.9936 2.00000 109 -7.7540 2.00000 110 -7.6985 2.00000 111 -7.6433 2.00000 112 -7.6366 2.00000 113 -7.5705 2.00000 114 -7.5008 2.00000 115 -7.4930 2.00000 116 -7.4619 2.00000 117 -7.4113 2.00000 118 -7.3562 2.00000 119 -7.2679 2.00000 120 -7.2647 2.00000 121 -7.2146 2.00000 122 -7.1945 2.00000 123 -7.1770 2.00000 124 -7.1521 2.00000 125 -7.0867 2.00000 126 -6.9362 2.00000 127 -6.8963 2.00000 128 -6.8837 2.00000 129 -6.7619 2.00000 130 -6.7078 2.00000 131 -6.6276 2.00000 132 -6.6104 2.00000 133 -6.5306 2.00000 134 -6.5219 2.00000 135 -6.4892 2.00000 136 -6.3897 2.00000 137 -6.3783 2.00000 138 -6.3202 2.00000 139 -6.2348 2.00000 140 -6.2034 2.00000 141 -6.1714 2.00000 142 -6.1266 2.00000 143 -6.0767 2.00000 144 -6.0587 2.00000 145 -6.0575 2.00000 146 -6.0330 2.00000 147 -5.9122 2.00000 148 -5.8593 2.00000 149 -5.6921 2.00000 150 -5.6520 2.00000 151 -5.3897 2.00000 152 -5.3773 2.00000 153 -5.3520 2.00000 154 -5.3316 2.00000 155 -5.1173 2.00000 156 -5.1126 2.00000 157 -4.9390 2.00000 158 -4.6990 2.00000 159 -4.6730 2.00000 160 -4.6557 2.00000 161 -4.6220 2.00000 162 -4.4604 2.00000 163 -4.4531 2.00000 164 -4.3283 2.00000 165 -4.1935 2.00000 166 -4.0716 2.00000 167 -3.9652 2.00000 168 -3.9189 2.00000 169 -3.8898 2.00000 170 -3.7117 2.00000 171 -3.6847 2.00000 172 -3.6094 2.00000 173 -3.6049 2.00000 174 -3.5370 2.00000 175 -3.5064 2.00000 176 -3.4579 2.00000 177 -3.3974 2.00000 178 -3.3908 2.00000 179 -3.3757 2.00000 180 -3.3268 2.00000 181 -3.2239 2.00000 182 -3.2091 2.00000 183 -3.2002 2.00000 184 -3.1630 2.00000 185 -3.1477 2.00000 186 -3.1385 2.00000 187 -3.1055 2.00000 188 -3.0924 2.00000 189 -3.0801 2.00000 190 -3.0782 2.00000 191 -2.9834 2.00000 192 -2.9478 2.00000 193 -2.9283 2.00000 194 -2.9227 2.00000 195 -2.8969 2.00000 196 -2.8729 2.00000 197 -2.8311 2.00000 198 -2.7893 2.00000 199 -2.7767 2.00000 200 -2.7444 2.00000 201 -2.6886 2.00000 202 -2.6610 2.00000 203 -2.6530 2.00000 204 -2.6030 2.00000 205 -2.5204 2.00000 206 -2.5174 2.00000 207 -2.5057 2.00000 208 -2.4853 2.00000 209 -2.4400 2.00000 210 -2.4116 2.00000 211 -2.4004 2.00000 212 -2.3778 2.00000 213 -2.3470 2.00000 214 -2.3298 2.00000 215 -2.2903 2.00000 216 -2.2879 2.00000 217 -2.2527 2.00000 218 -2.2377 2.00000 219 -2.2031 2.00000 220 -2.1588 2.00000 221 -2.1355 2.00000 222 -2.1212 2.00000 223 -2.0428 2.00000 224 -1.9751 2.00000 225 -1.8457 2.00000 226 -1.8180 2.00000 227 -1.7630 2.00000 228 -1.7583 2.00000 229 -1.6947 2.00000 230 -1.6903 2.00000 231 -1.6832 2.00000 232 -1.6822 2.00000 233 -1.5935 2.00000 234 -1.5901 2.00000 235 -1.5005 2.00000 236 -1.4883 2.00000 237 -1.4364 2.00000 238 -1.4324 2.00000 239 -1.3611 2.00000 240 -1.3431 2.00000 241 -1.3112 2.00000 242 -1.2869 2.00000 243 -1.2639 2.00000 244 -1.2551 2.00000 245 -1.2100 2.00000 246 -1.1572 2.00000 247 -1.1039 2.00000 248 -1.0784 2.00000 249 -1.0295 2.00000 250 -1.0285 2.00000 251 -0.9929 2.00000 252 -0.9924 2.00000 253 -0.9853 2.00000 254 -0.9716 2.00000 255 -0.9429 2.00000 256 -0.9336 2.00000 257 -0.8956 2.00000 258 -0.8835 2.00000 259 -0.8391 2.00000 260 -0.8255 2.00000 261 -0.8101 2.00000 262 -0.7978 2.00000 263 -0.7620 2.00000 264 -0.7242 2.00000 265 -0.7091 2.00000 266 -0.6812 2.00000 267 -0.6706 2.00000 268 -0.6507 2.00000 269 -0.6280 2.00000 270 -0.6184 2.00000 271 -0.5996 2.00000 272 -0.5777 2.00000 273 -0.5538 2.00000 274 -0.5323 2.00000 275 -0.5193 2.00000 276 -0.4625 2.00000 277 -0.4418 2.00000 278 -0.4137 2.00000 279 -0.3820 2.00000 280 -0.3775 2.00000 281 4.4471 0.00000 282 4.4526 0.00000 283 5.4016 0.00000 284 5.6595 0.00000 285 5.6904 0.00000 286 5.9631 0.00000 287 6.3487 0.00000 288 6.4378 0.00000 289 6.6588 0.00000 290 6.7124 0.00000 291 6.8898 0.00000 292 7.0127 0.00000 293 7.1575 0.00000 294 7.1610 0.00000 295 7.2756 0.00000 296 7.3091 0.00000 297 7.3692 0.00000 298 7.4156 0.00000 299 7.4993 0.00000 300 7.5279 0.00000 301 7.5749 0.00000 302 7.6226 0.00000 303 7.6474 0.00000 304 7.6910 0.00000 305 7.7292 0.00000 306 7.7698 0.00000 307 7.8283 0.00000 308 7.9091 0.00000 309 7.9364 0.00000 310 7.9811 0.00000 311 8.0185 0.00000 312 8.0645 0.00000 313 8.0676 0.00000 314 8.1045 0.00000 315 8.1469 0.00000 316 8.1932 0.00000 317 8.2253 0.00000 318 8.2330 0.00000 319 8.2441 0.00000 320 8.2870 0.00000 321 8.3223 0.00000 322 8.3553 0.00000 323 8.3823 0.00000 324 8.4277 0.00000 325 8.4291 0.00000 326 8.5419 0.00000 327 8.5696 0.00000 328 8.6246 0.00000 329 8.6694 0.00000 330 8.6838 0.00000 331 8.7054 0.00000 332 8.7386 0.00000 333 8.7658 0.00000 334 8.7815 0.00000 335 8.8038 0.00000 336 8.8272 0.00000 337 8.8743 0.00000 338 8.8995 0.00000 339 8.9495 0.00000 340 8.9559 0.00000 341 8.9637 0.00000 342 9.0241 0.00000 343 9.0874 0.00000 344 9.1010 0.00000 345 9.1528 0.00000 346 9.1903 0.00000 347 9.2227 0.00000 348 9.2882 0.00000 349 9.2966 0.00000 350 9.3375 0.00000 351 9.3664 0.00000 352 9.3906 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9859 2.00000 2 -27.9859 2.00000 3 -27.6615 2.00000 4 -27.6614 2.00000 5 -27.5880 2.00000 6 -27.5880 2.00000 7 -27.5801 2.00000 8 -27.5800 2.00000 9 -23.4664 2.00000 10 -23.4591 2.00000 11 -23.4086 2.00000 12 -23.4012 2.00000 13 -23.2047 2.00000 14 -23.1945 2.00000 15 -23.1441 2.00000 16 -23.1401 2.00000 17 -21.0775 2.00000 18 -21.0618 2.00000 19 -21.0263 2.00000 20 -21.0122 2.00000 21 -19.8279 2.00000 22 -19.8266 2.00000 23 -19.7634 2.00000 24 -19.7604 2.00000 25 -19.7027 2.00000 26 -19.6295 2.00000 27 -19.6264 2.00000 28 -19.5706 2.00000 29 -19.5680 2.00000 30 -19.5618 2.00000 31 -19.5400 2.00000 32 -19.5334 2.00000 33 -19.5150 2.00000 34 -19.5046 2.00000 35 -19.2854 2.00000 36 -19.2345 2.00000 37 -19.2331 2.00000 38 -19.2254 2.00000 39 -19.1981 2.00000 40 -19.1664 2.00000 41 -19.1115 2.00000 42 -19.1064 2.00000 43 -19.0975 2.00000 44 -19.0888 2.00000 45 -19.0686 2.00000 46 -19.0654 2.00000 47 -19.0259 2.00000 48 -19.0149 2.00000 49 -19.0053 2.00000 50 -19.0001 2.00000 51 -18.9858 2.00000 52 -18.9520 2.00000 53 -18.9501 2.00000 54 -18.9149 2.00000 55 -18.8645 2.00000 56 -18.8512 2.00000 57 -18.8496 2.00000 58 -18.8469 2.00000 59 -18.7564 2.00000 60 -18.7511 2.00000 61 -18.7289 2.00000 62 -18.7288 2.00000 63 -13.5203 2.00000 64 -13.5190 2.00000 65 -13.2216 2.00000 66 -13.2214 2.00000 67 -12.9500 2.00000 68 -12.9494 2.00000 69 -12.8168 2.00000 70 -12.8138 2.00000 71 -11.5142 2.00000 72 -11.5129 2.00000 73 -11.4852 2.00000 74 -11.4847 2.00000 75 -11.4677 2.00000 76 -11.4675 2.00000 77 -11.1984 2.00000 78 -11.1943 2.00000 79 -11.1933 2.00000 80 -11.1909 2.00000 81 -11.1776 2.00000 82 -11.1711 2.00000 83 -11.1707 2.00000 84 -11.1624 2.00000 85 -11.1318 2.00000 86 -11.1309 2.00000 87 -11.0939 2.00000 88 -11.0914 2.00000 89 -11.0838 2.00000 90 -11.0809 2.00000 91 -11.0782 2.00000 92 -11.0720 2.00000 93 -11.0566 2.00000 94 -11.0562 2.00000 95 -9.6350 2.00000 96 -9.6326 2.00000 97 -9.3465 2.00000 98 -9.1195 2.00000 99 -9.0945 2.00000 100 -8.9267 2.00000 101 -8.8714 2.00000 102 -8.8173 2.00000 103 -8.8087 2.00000 104 -8.6283 2.00000 105 -8.6189 2.00000 106 -8.4028 2.00000 107 -7.9967 2.00000 108 -7.9927 2.00000 109 -7.7650 2.00000 110 -7.6962 2.00000 111 -7.6743 2.00000 112 -7.5618 2.00000 113 -7.5384 2.00000 114 -7.5358 2.00000 115 -7.4975 2.00000 116 -7.4684 2.00000 117 -7.4018 2.00000 118 -7.3728 2.00000 119 -7.3096 2.00000 120 -7.2928 2.00000 121 -7.2456 2.00000 122 -7.2138 2.00000 123 -7.1318 2.00000 124 -7.1145 2.00000 125 -7.0517 2.00000 126 -6.9360 2.00000 127 -6.8900 2.00000 128 -6.8427 2.00000 129 -6.7994 2.00000 130 -6.7780 2.00000 131 -6.6369 2.00000 132 -6.5499 2.00000 133 -6.5481 2.00000 134 -6.4898 2.00000 135 -6.4747 2.00000 136 -6.4202 2.00000 137 -6.4062 2.00000 138 -6.3095 2.00000 139 -6.2299 2.00000 140 -6.2061 2.00000 141 -6.1669 2.00000 142 -6.1197 2.00000 143 -6.0727 2.00000 144 -6.0702 2.00000 145 -6.0504 2.00000 146 -6.0359 2.00000 147 -5.9222 2.00000 148 -5.8448 2.00000 149 -5.6795 2.00000 150 -5.6665 2.00000 151 -5.4386 2.00000 152 -5.3703 2.00000 153 -5.3315 2.00000 154 -5.3075 2.00000 155 -5.1421 2.00000 156 -5.0831 2.00000 157 -4.9330 2.00000 158 -4.7209 2.00000 159 -4.6702 2.00000 160 -4.6631 2.00000 161 -4.5823 2.00000 162 -4.5412 2.00000 163 -4.4022 2.00000 164 -4.3227 2.00000 165 -4.1891 2.00000 166 -4.0769 2.00000 167 -3.9727 2.00000 168 -3.9170 2.00000 169 -3.8764 2.00000 170 -3.7519 2.00000 171 -3.6978 2.00000 172 -3.6203 2.00000 173 -3.5816 2.00000 174 -3.5437 2.00000 175 -3.5253 2.00000 176 -3.4809 2.00000 177 -3.4125 2.00000 178 -3.3523 2.00000 179 -3.3435 2.00000 180 -3.3415 2.00000 181 -3.2137 2.00000 182 -3.2026 2.00000 183 -3.1948 2.00000 184 -3.1774 2.00000 185 -3.1722 2.00000 186 -3.1111 2.00000 187 -3.1104 2.00000 188 -3.0890 2.00000 189 -3.0881 2.00000 190 -3.0300 2.00000 191 -2.9553 2.00000 192 -2.9462 2.00000 193 -2.9325 2.00000 194 -2.9287 2.00000 195 -2.8749 2.00000 196 -2.8580 2.00000 197 -2.8551 2.00000 198 -2.8010 2.00000 199 -2.7811 2.00000 200 -2.6859 2.00000 201 -2.6843 2.00000 202 -2.6706 2.00000 203 -2.6059 2.00000 204 -2.6012 2.00000 205 -2.5889 2.00000 206 -2.5292 2.00000 207 -2.5127 2.00000 208 -2.5023 2.00000 209 -2.4843 2.00000 210 -2.4499 2.00000 211 -2.3784 2.00000 212 -2.3733 2.00000 213 -2.3518 2.00000 214 -2.3345 2.00000 215 -2.2735 2.00000 216 -2.2540 2.00000 217 -2.2528 2.00000 218 -2.2387 2.00000 219 -2.2071 2.00000 220 -2.1510 2.00000 221 -2.1298 2.00000 222 -2.1244 2.00000 223 -2.0461 2.00000 224 -1.9687 2.00000 225 -1.8553 2.00000 226 -1.8450 2.00000 227 -1.7825 2.00000 228 -1.7450 2.00000 229 -1.7142 2.00000 230 -1.6884 2.00000 231 -1.6539 2.00000 232 -1.6506 2.00000 233 -1.6053 2.00000 234 -1.5800 2.00000 235 -1.5115 2.00000 236 -1.4872 2.00000 237 -1.4426 2.00000 238 -1.4096 2.00000 239 -1.3933 2.00000 240 -1.3374 2.00000 241 -1.3124 2.00000 242 -1.2925 2.00000 243 -1.2585 2.00000 244 -1.2534 2.00000 245 -1.2525 2.00000 246 -1.1532 2.00000 247 -1.0909 2.00000 248 -1.0441 2.00000 249 -1.0230 2.00000 250 -1.0201 2.00000 251 -1.0188 2.00000 252 -1.0048 2.00000 253 -0.9992 2.00000 254 -0.9876 2.00000 255 -0.9358 2.00000 256 -0.9027 2.00000 257 -0.8975 2.00000 258 -0.8624 2.00000 259 -0.8410 2.00000 260 -0.8273 2.00000 261 -0.7925 2.00000 262 -0.7720 2.00000 263 -0.7524 2.00000 264 -0.7464 2.00000 265 -0.7114 2.00000 266 -0.6977 2.00000 267 -0.6729 2.00000 268 -0.6701 2.00000 269 -0.6651 2.00000 270 -0.6038 2.00000 271 -0.6013 2.00000 272 -0.5629 2.00000 273 -0.5450 2.00000 274 -0.5256 2.00000 275 -0.5114 2.00000 276 -0.4842 2.00000 277 -0.4795 2.00000 278 -0.3799 2.00000 279 -0.3788 2.00000 280 -0.3754 2.00000 281 4.4982 0.00000 282 4.5410 0.00000 283 5.1827 0.00000 284 5.4608 0.00000 285 5.9923 0.00000 286 6.1206 0.00000 287 6.2216 0.00000 288 6.2456 0.00000 289 6.5528 0.00000 290 6.7182 0.00000 291 7.0782 0.00000 292 7.1152 0.00000 293 7.1375 0.00000 294 7.1828 0.00000 295 7.2861 0.00000 296 7.3619 0.00000 297 7.3837 0.00000 298 7.4152 0.00000 299 7.4388 0.00000 300 7.4820 0.00000 301 7.5568 0.00000 302 7.6313 0.00000 303 7.6874 0.00000 304 7.7713 0.00000 305 7.8104 0.00000 306 7.8167 0.00000 307 7.8569 0.00000 308 7.8625 0.00000 309 7.9322 0.00000 310 7.9717 0.00000 311 7.9731 0.00000 312 8.0339 0.00000 313 8.0623 0.00000 314 8.0728 0.00000 315 8.1015 0.00000 316 8.2016 0.00000 317 8.2402 0.00000 318 8.2602 0.00000 319 8.2641 0.00000 320 8.3040 0.00000 321 8.3547 0.00000 322 8.3738 0.00000 323 8.3926 0.00000 324 8.4537 0.00000 325 8.4979 0.00000 326 8.5374 0.00000 327 8.5501 0.00000 328 8.5770 0.00000 329 8.6030 0.00000 330 8.6236 0.00000 331 8.6345 0.00000 332 8.7346 0.00000 333 8.7470 0.00000 334 8.7611 0.00000 335 8.7629 0.00000 336 8.8473 0.00000 337 8.8633 0.00000 338 8.9162 0.00000 339 8.9223 0.00000 340 8.9330 0.00000 341 8.9447 0.00000 342 9.0008 0.00000 343 9.0719 0.00000 344 9.1058 0.00000 345 9.1161 0.00000 346 9.1434 0.00000 347 9.1611 0.00000 348 9.1977 0.00000 349 9.2838 0.00000 350 9.3670 0.00000 351 9.3792 0.00000 352 9.4431 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9859 2.00000 2 -27.9859 2.00000 3 -27.6615 2.00000 4 -27.6614 2.00000 5 -27.5880 2.00000 6 -27.5879 2.00000 7 -27.5801 2.00000 8 -27.5800 2.00000 9 -23.4678 2.00000 10 -23.4570 2.00000 11 -23.4065 2.00000 12 -23.4028 2.00000 13 -23.2038 2.00000 14 -23.1959 2.00000 15 -23.1453 2.00000 16 -23.1389 2.00000 17 -21.0740 2.00000 18 -21.0653 2.00000 19 -21.0207 2.00000 20 -21.0176 2.00000 21 -19.8304 2.00000 22 -19.8252 2.00000 23 -19.7627 2.00000 24 -19.7623 2.00000 25 -19.7103 2.00000 26 -19.6325 2.00000 27 -19.6169 2.00000 28 -19.5683 2.00000 29 -19.5670 2.00000 30 -19.5499 2.00000 31 -19.5358 2.00000 32 -19.5335 2.00000 33 -19.5168 2.00000 34 -19.5110 2.00000 35 -19.2798 2.00000 36 -19.2692 2.00000 37 -19.2484 2.00000 38 -19.2078 2.00000 39 -19.1582 2.00000 40 -19.1548 2.00000 41 -19.1327 2.00000 42 -19.1323 2.00000 43 -19.0777 2.00000 44 -19.0760 2.00000 45 -19.0613 2.00000 46 -19.0427 2.00000 47 -19.0266 2.00000 48 -19.0232 2.00000 49 -19.0077 2.00000 50 -19.0048 2.00000 51 -19.0041 2.00000 52 -18.9557 2.00000 53 -18.9494 2.00000 54 -18.9154 2.00000 55 -18.8685 2.00000 56 -18.8506 2.00000 57 -18.8505 2.00000 58 -18.8489 2.00000 59 -18.7549 2.00000 60 -18.7539 2.00000 61 -18.7305 2.00000 62 -18.7250 2.00000 63 -13.5263 2.00000 64 -13.5257 2.00000 65 -13.2121 2.00000 66 -13.2117 2.00000 67 -12.9520 2.00000 68 -12.9490 2.00000 69 -12.8166 2.00000 70 -12.8141 2.00000 71 -11.5150 2.00000 72 -11.5137 2.00000 73 -11.4858 2.00000 74 -11.4844 2.00000 75 -11.4703 2.00000 76 -11.4697 2.00000 77 -11.1992 2.00000 78 -11.1944 2.00000 79 -11.1935 2.00000 80 -11.1913 2.00000 81 -11.1762 2.00000 82 -11.1713 2.00000 83 -11.1712 2.00000 84 -11.1618 2.00000 85 -11.1312 2.00000 86 -11.1309 2.00000 87 -11.0935 2.00000 88 -11.0911 2.00000 89 -11.0841 2.00000 90 -11.0818 2.00000 91 -11.0770 2.00000 92 -11.0728 2.00000 93 -11.0565 2.00000 94 -11.0551 2.00000 95 -9.6391 2.00000 96 -9.6259 2.00000 97 -9.2803 2.00000 98 -9.0585 2.00000 99 -9.0326 2.00000 100 -8.9896 2.00000 101 -8.8271 2.00000 102 -8.8165 2.00000 103 -8.7680 2.00000 104 -8.7263 2.00000 105 -8.6945 2.00000 106 -8.5620 2.00000 107 -7.9937 2.00000 108 -7.9911 2.00000 109 -7.7190 2.00000 110 -7.7147 2.00000 111 -7.6912 2.00000 112 -7.5707 2.00000 113 -7.5660 2.00000 114 -7.5261 2.00000 115 -7.4836 2.00000 116 -7.4711 2.00000 117 -7.4416 2.00000 118 -7.3484 2.00000 119 -7.2815 2.00000 120 -7.2102 2.00000 121 -7.2039 2.00000 122 -7.1990 2.00000 123 -7.1887 2.00000 124 -7.1676 2.00000 125 -7.0867 2.00000 126 -6.9128 2.00000 127 -6.8538 2.00000 128 -6.8093 2.00000 129 -6.7812 2.00000 130 -6.7345 2.00000 131 -6.6359 2.00000 132 -6.5987 2.00000 133 -6.5316 2.00000 134 -6.4632 2.00000 135 -6.4470 2.00000 136 -6.3736 2.00000 137 -6.3234 2.00000 138 -6.2799 2.00000 139 -6.2789 2.00000 140 -6.2417 2.00000 141 -6.2417 2.00000 142 -6.1271 2.00000 143 -6.1117 2.00000 144 -6.0929 2.00000 145 -6.0878 2.00000 146 -6.0232 2.00000 147 -5.8876 2.00000 148 -5.8788 2.00000 149 -5.7052 2.00000 150 -5.6334 2.00000 151 -5.3924 2.00000 152 -5.3373 2.00000 153 -5.3349 2.00000 154 -5.2970 2.00000 155 -5.1681 2.00000 156 -5.0917 2.00000 157 -4.9460 2.00000 158 -4.7199 2.00000 159 -4.7047 2.00000 160 -4.6478 2.00000 161 -4.6222 2.00000 162 -4.4966 2.00000 163 -4.4168 2.00000 164 -4.3016 2.00000 165 -4.2136 2.00000 166 -4.0620 2.00000 167 -3.9740 2.00000 168 -3.8949 2.00000 169 -3.8672 2.00000 170 -3.7291 2.00000 171 -3.7089 2.00000 172 -3.6608 2.00000 173 -3.6166 2.00000 174 -3.5190 2.00000 175 -3.5062 2.00000 176 -3.4624 2.00000 177 -3.4122 2.00000 178 -3.3646 2.00000 179 -3.3446 2.00000 180 -3.3181 2.00000 181 -3.2329 2.00000 182 -3.2204 2.00000 183 -3.2086 2.00000 184 -3.1361 2.00000 185 -3.1213 2.00000 186 -3.0886 2.00000 187 -3.0618 2.00000 188 -3.0517 2.00000 189 -3.0332 2.00000 190 -3.0061 2.00000 191 -2.9967 2.00000 192 -2.9682 2.00000 193 -2.9613 2.00000 194 -2.9512 2.00000 195 -2.8548 2.00000 196 -2.8380 2.00000 197 -2.8178 2.00000 198 -2.8116 2.00000 199 -2.7913 2.00000 200 -2.7521 2.00000 201 -2.7346 2.00000 202 -2.7066 2.00000 203 -2.6307 2.00000 204 -2.6063 2.00000 205 -2.5951 2.00000 206 -2.5646 2.00000 207 -2.5589 2.00000 208 -2.5527 2.00000 209 -2.5187 2.00000 210 -2.4740 2.00000 211 -2.4181 2.00000 212 -2.3283 2.00000 213 -2.3234 2.00000 214 -2.2888 2.00000 215 -2.2791 2.00000 216 -2.2537 2.00000 217 -2.2492 2.00000 218 -2.1737 2.00000 219 -2.1653 2.00000 220 -2.1372 2.00000 221 -2.1098 2.00000 222 -2.0662 2.00000 223 -1.9886 2.00000 224 -1.8950 2.00000 225 -1.8330 2.00000 226 -1.8138 2.00000 227 -1.7981 2.00000 228 -1.7643 2.00000 229 -1.7216 2.00000 230 -1.7158 2.00000 231 -1.6435 2.00000 232 -1.6373 2.00000 233 -1.6233 2.00000 234 -1.5809 2.00000 235 -1.5216 2.00000 236 -1.4794 2.00000 237 -1.4547 2.00000 238 -1.4052 2.00000 239 -1.3871 2.00000 240 -1.3850 2.00000 241 -1.3835 2.00000 242 -1.3211 2.00000 243 -1.2823 2.00000 244 -1.2748 2.00000 245 -1.1618 2.00000 246 -1.1465 2.00000 247 -1.1273 2.00000 248 -1.0840 2.00000 249 -1.0797 2.00000 250 -1.0687 2.00000 251 -1.0433 2.00000 252 -0.9855 2.00000 253 -0.9839 2.00000 254 -0.9422 2.00000 255 -0.9386 2.00000 256 -0.9111 2.00000 257 -0.8930 2.00000 258 -0.8581 2.00000 259 -0.8448 2.00000 260 -0.8271 2.00000 261 -0.8163 2.00000 262 -0.7503 2.00000 263 -0.7464 2.00000 264 -0.7428 2.00000 265 -0.7190 2.00000 266 -0.7104 2.00000 267 -0.6802 2.00000 268 -0.6686 2.00000 269 -0.6512 2.00000 270 -0.6318 2.00000 271 -0.6316 2.00000 272 -0.5919 2.00000 273 -0.5631 2.00000 274 -0.5090 2.00000 275 -0.4823 2.00000 276 -0.4733 2.00000 277 -0.4676 2.00000 278 -0.4018 2.00000 279 -0.3815 2.00000 280 -0.3675 2.00000 281 4.5669 0.00000 282 4.6151 0.00000 283 5.2059 0.00000 284 5.5971 0.00000 285 5.9272 0.00000 286 6.0517 0.00000 287 6.2834 0.00000 288 6.2986 0.00000 289 6.7478 0.00000 290 6.8359 0.00000 291 6.8404 0.00000 292 6.9008 0.00000 293 7.0432 0.00000 294 7.0480 0.00000 295 7.2532 0.00000 296 7.2979 0.00000 297 7.3254 0.00000 298 7.3754 0.00000 299 7.4077 0.00000 300 7.4635 0.00000 301 7.5225 0.00000 302 7.6490 0.00000 303 7.6648 0.00000 304 7.7101 0.00000 305 7.7352 0.00000 306 7.7620 0.00000 307 7.7832 0.00000 308 7.9014 0.00000 309 8.0085 0.00000 310 8.0341 0.00000 311 8.0482 0.00000 312 8.0517 0.00000 313 8.0726 0.00000 314 8.1118 0.00000 315 8.1220 0.00000 316 8.1656 0.00000 317 8.1672 0.00000 318 8.1819 0.00000 319 8.2619 0.00000 320 8.3003 0.00000 321 8.3260 0.00000 322 8.4207 0.00000 323 8.4538 0.00000 324 8.4748 0.00000 325 8.4933 0.00000 326 8.5607 0.00000 327 8.5748 0.00000 328 8.6177 0.00000 329 8.6451 0.00000 330 8.6582 0.00000 331 8.6862 0.00000 332 8.7463 0.00000 333 8.7951 0.00000 334 8.8269 0.00000 335 8.8888 0.00000 336 8.8957 0.00000 337 8.9367 0.00000 338 8.9581 0.00000 339 8.9591 0.00000 340 9.0009 0.00000 341 9.0135 0.00000 342 9.0718 0.00000 343 9.1256 0.00000 344 9.1269 0.00000 345 9.1642 0.00000 346 9.2424 0.00000 347 9.2635 0.00000 348 9.2913 0.00000 349 9.3001 0.00000 350 9.3270 0.00000 351 9.3762 0.00000 352 9.4039 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9859 2.00000 2 -27.9859 2.00000 3 -27.6615 2.00000 4 -27.6615 2.00000 5 -27.5880 2.00000 6 -27.5880 2.00000 7 -27.5800 2.00000 8 -27.5800 2.00000 9 -23.4670 2.00000 10 -23.4579 2.00000 11 -23.4075 2.00000 12 -23.4020 2.00000 13 -23.2044 2.00000 14 -23.1953 2.00000 15 -23.1448 2.00000 16 -23.1396 2.00000 17 -21.0741 2.00000 18 -21.0654 2.00000 19 -21.0210 2.00000 20 -21.0177 2.00000 21 -19.8284 2.00000 22 -19.8279 2.00000 23 -19.7626 2.00000 24 -19.7615 2.00000 25 -19.7108 2.00000 26 -19.6337 2.00000 27 -19.6160 2.00000 28 -19.5686 2.00000 29 -19.5670 2.00000 30 -19.5490 2.00000 31 -19.5373 2.00000 32 -19.5352 2.00000 33 -19.5138 2.00000 34 -19.5119 2.00000 35 -19.2816 2.00000 36 -19.2697 2.00000 37 -19.2483 2.00000 38 -19.2084 2.00000 39 -19.1607 2.00000 40 -19.1478 2.00000 41 -19.1366 2.00000 42 -19.1289 2.00000 43 -19.0778 2.00000 44 -19.0692 2.00000 45 -19.0676 2.00000 46 -19.0442 2.00000 47 -19.0268 2.00000 48 -19.0188 2.00000 49 -19.0150 2.00000 50 -19.0073 2.00000 51 -19.0022 2.00000 52 -18.9577 2.00000 53 -18.9477 2.00000 54 -18.9121 2.00000 55 -18.8696 2.00000 56 -18.8517 2.00000 57 -18.8498 2.00000 58 -18.8488 2.00000 59 -18.7552 2.00000 60 -18.7541 2.00000 61 -18.7292 2.00000 62 -18.7263 2.00000 63 -13.5262 2.00000 64 -13.5258 2.00000 65 -13.2119 2.00000 66 -13.2118 2.00000 67 -12.9510 2.00000 68 -12.9500 2.00000 69 -12.8156 2.00000 70 -12.8149 2.00000 71 -11.5149 2.00000 72 -11.5140 2.00000 73 -11.4856 2.00000 74 -11.4846 2.00000 75 -11.4701 2.00000 76 -11.4698 2.00000 77 -11.1975 2.00000 78 -11.1974 2.00000 79 -11.1923 2.00000 80 -11.1922 2.00000 81 -11.1746 2.00000 82 -11.1735 2.00000 83 -11.1669 2.00000 84 -11.1657 2.00000 85 -11.1308 2.00000 86 -11.1307 2.00000 87 -11.0926 2.00000 88 -11.0924 2.00000 89 -11.0829 2.00000 90 -11.0826 2.00000 91 -11.0751 2.00000 92 -11.0751 2.00000 93 -11.0557 2.00000 94 -11.0556 2.00000 95 -9.6389 2.00000 96 -9.6260 2.00000 97 -9.2825 2.00000 98 -9.0565 2.00000 99 -9.0274 2.00000 100 -8.9781 2.00000 101 -8.8284 2.00000 102 -8.8106 2.00000 103 -8.7970 2.00000 104 -8.7215 2.00000 105 -8.7056 2.00000 106 -8.5450 2.00000 107 -7.9939 2.00000 108 -7.9925 2.00000 109 -7.7312 2.00000 110 -7.7196 2.00000 111 -7.6453 2.00000 112 -7.6440 2.00000 113 -7.5265 2.00000 114 -7.5166 2.00000 115 -7.4962 2.00000 116 -7.4694 2.00000 117 -7.4051 2.00000 118 -7.3442 2.00000 119 -7.3206 2.00000 120 -7.2254 2.00000 121 -7.2148 2.00000 122 -7.1982 2.00000 123 -7.1734 2.00000 124 -7.1320 2.00000 125 -7.1228 2.00000 126 -6.9287 2.00000 127 -6.8477 2.00000 128 -6.8221 2.00000 129 -6.7381 2.00000 130 -6.7360 2.00000 131 -6.6042 2.00000 132 -6.5940 2.00000 133 -6.5323 2.00000 134 -6.5065 2.00000 135 -6.4529 2.00000 136 -6.3967 2.00000 137 -6.3017 2.00000 138 -6.2779 2.00000 139 -6.2756 2.00000 140 -6.2518 2.00000 141 -6.2319 2.00000 142 -6.1191 2.00000 143 -6.1130 2.00000 144 -6.0997 2.00000 145 -6.0958 2.00000 146 -6.0073 2.00000 147 -5.9069 2.00000 148 -5.8624 2.00000 149 -5.6872 2.00000 150 -5.6503 2.00000 151 -5.3917 2.00000 152 -5.3470 2.00000 153 -5.3454 2.00000 154 -5.2932 2.00000 155 -5.1322 2.00000 156 -5.1279 2.00000 157 -4.9351 2.00000 158 -4.7067 2.00000 159 -4.6693 2.00000 160 -4.6654 2.00000 161 -4.6434 2.00000 162 -4.4733 2.00000 163 -4.4433 2.00000 164 -4.3082 2.00000 165 -4.2083 2.00000 166 -4.0541 2.00000 167 -3.9916 2.00000 168 -3.9007 2.00000 169 -3.8702 2.00000 170 -3.7723 2.00000 171 -3.7246 2.00000 172 -3.6351 2.00000 173 -3.5803 2.00000 174 -3.5216 2.00000 175 -3.4782 2.00000 176 -3.4448 2.00000 177 -3.4278 2.00000 178 -3.4046 2.00000 179 -3.3342 2.00000 180 -3.3232 2.00000 181 -3.2299 2.00000 182 -3.2200 2.00000 183 -3.1557 2.00000 184 -3.1444 2.00000 185 -3.1199 2.00000 186 -3.0880 2.00000 187 -3.0551 2.00000 188 -3.0527 2.00000 189 -3.0479 2.00000 190 -3.0238 2.00000 191 -3.0165 2.00000 192 -3.0151 2.00000 193 -2.9750 2.00000 194 -2.9011 2.00000 195 -2.8558 2.00000 196 -2.8189 2.00000 197 -2.8142 2.00000 198 -2.7994 2.00000 199 -2.7745 2.00000 200 -2.7600 2.00000 201 -2.7003 2.00000 202 -2.6936 2.00000 203 -2.6526 2.00000 204 -2.6428 2.00000 205 -2.6124 2.00000 206 -2.5785 2.00000 207 -2.5627 2.00000 208 -2.5578 2.00000 209 -2.4874 2.00000 210 -2.4185 2.00000 211 -2.4065 2.00000 212 -2.3497 2.00000 213 -2.3316 2.00000 214 -2.2896 2.00000 215 -2.2845 2.00000 216 -2.2743 2.00000 217 -2.2133 2.00000 218 -2.2005 2.00000 219 -2.1647 2.00000 220 -2.1369 2.00000 221 -2.1214 2.00000 222 -2.0781 2.00000 223 -1.9832 2.00000 224 -1.8982 2.00000 225 -1.8391 2.00000 226 -1.8311 2.00000 227 -1.7763 2.00000 228 -1.7639 2.00000 229 -1.7333 2.00000 230 -1.7047 2.00000 231 -1.6567 2.00000 232 -1.6563 2.00000 233 -1.5947 2.00000 234 -1.5905 2.00000 235 -1.4977 2.00000 236 -1.4972 2.00000 237 -1.4588 2.00000 238 -1.4095 2.00000 239 -1.4053 2.00000 240 -1.3712 2.00000 241 -1.3576 2.00000 242 -1.3156 2.00000 243 -1.2904 2.00000 244 -1.2822 2.00000 245 -1.1619 2.00000 246 -1.1550 2.00000 247 -1.1168 2.00000 248 -1.1013 2.00000 249 -1.0839 2.00000 250 -1.0274 2.00000 251 -1.0179 2.00000 252 -1.0067 2.00000 253 -0.9849 2.00000 254 -0.9637 2.00000 255 -0.9591 2.00000 256 -0.9264 2.00000 257 -0.8819 2.00000 258 -0.8401 2.00000 259 -0.8382 2.00000 260 -0.8203 2.00000 261 -0.7977 2.00000 262 -0.7587 2.00000 263 -0.7533 2.00000 264 -0.7367 2.00000 265 -0.7233 2.00000 266 -0.7159 2.00000 267 -0.6736 2.00000 268 -0.6570 2.00000 269 -0.6514 2.00000 270 -0.6408 2.00000 271 -0.6269 2.00000 272 -0.6011 2.00000 273 -0.5620 2.00000 274 -0.5350 2.00000 275 -0.5032 2.00000 276 -0.4537 2.00000 277 -0.4464 2.00000 278 -0.4042 2.00000 279 -0.3839 2.00000 280 -0.3747 2.00000 281 4.6180 0.00000 282 4.6778 0.00000 283 5.1286 0.00000 284 5.5369 0.00000 285 6.0005 0.00000 286 6.0734 0.00000 287 6.1671 0.00000 288 6.1875 0.00000 289 6.6890 0.00000 290 6.8322 0.00000 291 6.8936 0.00000 292 6.9252 0.00000 293 7.1196 0.00000 294 7.1630 0.00000 295 7.2169 0.00000 296 7.2741 0.00000 297 7.3246 0.00000 298 7.3588 0.00000 299 7.4990 0.00000 300 7.5082 0.00000 301 7.5211 0.00000 302 7.5692 0.00000 303 7.6170 0.00000 304 7.7188 0.00000 305 7.7984 0.00000 306 7.8463 0.00000 307 7.8915 0.00000 308 7.9341 0.00000 309 7.9685 0.00000 310 7.9693 0.00000 311 7.9752 0.00000 312 8.0526 0.00000 313 8.0834 0.00000 314 8.0964 0.00000 315 8.1249 0.00000 316 8.1431 0.00000 317 8.1893 0.00000 318 8.2415 0.00000 319 8.2839 0.00000 320 8.3207 0.00000 321 8.3365 0.00000 322 8.4173 0.00000 323 8.4219 0.00000 324 8.4401 0.00000 325 8.4578 0.00000 326 8.5285 0.00000 327 8.5720 0.00000 328 8.5845 0.00000 329 8.6300 0.00000 330 8.6602 0.00000 331 8.6943 0.00000 332 8.6969 0.00000 333 8.7534 0.00000 334 8.8311 0.00000 335 8.8595 0.00000 336 8.8785 0.00000 337 8.9149 0.00000 338 8.9786 0.00000 339 8.9949 0.00000 340 9.0036 0.00000 341 9.0498 0.00000 342 9.0689 0.00000 343 9.1178 0.00000 344 9.1206 0.00000 345 9.1598 0.00000 346 9.2319 0.00000 347 9.2354 0.00000 348 9.2635 0.00000 349 9.3090 0.00000 350 9.3623 0.00000 351 9.4084 0.00000 352 9.4396 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9859 2.00000 2 -27.9859 2.00000 3 -27.6615 2.00000 4 -27.6614 2.00000 5 -27.5880 2.00000 6 -27.5879 2.00000 7 -27.5801 2.00000 8 -27.5800 2.00000 9 -23.4662 2.00000 10 -23.4588 2.00000 11 -23.4084 2.00000 12 -23.4010 2.00000 13 -23.2050 2.00000 14 -23.1947 2.00000 15 -23.1443 2.00000 16 -23.1402 2.00000 17 -21.0741 2.00000 18 -21.0654 2.00000 19 -21.0209 2.00000 20 -21.0177 2.00000 21 -19.8285 2.00000 22 -19.8280 2.00000 23 -19.7631 2.00000 24 -19.7599 2.00000 25 -19.7106 2.00000 26 -19.6359 2.00000 27 -19.6153 2.00000 28 -19.5686 2.00000 29 -19.5675 2.00000 30 -19.5478 2.00000 31 -19.5373 2.00000 32 -19.5369 2.00000 33 -19.5128 2.00000 34 -19.5111 2.00000 35 -19.2828 2.00000 36 -19.2696 2.00000 37 -19.2485 2.00000 38 -19.2099 2.00000 39 -19.1586 2.00000 40 -19.1499 2.00000 41 -19.1327 2.00000 42 -19.1312 2.00000 43 -19.0738 2.00000 44 -19.0723 2.00000 45 -19.0659 2.00000 46 -19.0509 2.00000 47 -19.0223 2.00000 48 -19.0141 2.00000 49 -19.0134 2.00000 50 -19.0125 2.00000 51 -19.0008 2.00000 52 -18.9559 2.00000 53 -18.9508 2.00000 54 -18.9147 2.00000 55 -18.8670 2.00000 56 -18.8518 2.00000 57 -18.8508 2.00000 58 -18.8489 2.00000 59 -18.7576 2.00000 60 -18.7513 2.00000 61 -18.7280 2.00000 62 -18.7277 2.00000 63 -13.5268 2.00000 64 -13.5253 2.00000 65 -13.2119 2.00000 66 -13.2117 2.00000 67 -12.9510 2.00000 68 -12.9499 2.00000 69 -12.8170 2.00000 70 -12.8134 2.00000 71 -11.5148 2.00000 72 -11.5143 2.00000 73 -11.4867 2.00000 74 -11.4834 2.00000 75 -11.4700 2.00000 76 -11.4700 2.00000 77 -11.1989 2.00000 78 -11.1944 2.00000 79 -11.1940 2.00000 80 -11.1910 2.00000 81 -11.1773 2.00000 82 -11.1710 2.00000 83 -11.1707 2.00000 84 -11.1630 2.00000 85 -11.1317 2.00000 86 -11.1308 2.00000 87 -11.0936 2.00000 88 -11.0908 2.00000 89 -11.0852 2.00000 90 -11.0809 2.00000 91 -11.0774 2.00000 92 -11.0723 2.00000 93 -11.0568 2.00000 94 -11.0547 2.00000 95 -9.6396 2.00000 96 -9.6261 2.00000 97 -9.2800 2.00000 98 -9.0514 2.00000 99 -9.0271 2.00000 100 -8.9710 2.00000 101 -8.8503 2.00000 102 -8.8160 2.00000 103 -8.7657 2.00000 104 -8.7339 2.00000 105 -8.7112 2.00000 106 -8.5463 2.00000 107 -7.9973 2.00000 108 -7.9908 2.00000 109 -7.7376 2.00000 110 -7.7245 2.00000 111 -7.6541 2.00000 112 -7.5728 2.00000 113 -7.5626 2.00000 114 -7.5057 2.00000 115 -7.4871 2.00000 116 -7.4794 2.00000 117 -7.4068 2.00000 118 -7.3481 2.00000 119 -7.3330 2.00000 120 -7.2827 2.00000 121 -7.2378 2.00000 122 -7.2209 2.00000 123 -7.1187 2.00000 124 -7.1048 2.00000 125 -7.0746 2.00000 126 -6.9349 2.00000 127 -6.8866 2.00000 128 -6.7867 2.00000 129 -6.7807 2.00000 130 -6.6909 2.00000 131 -6.6216 2.00000 132 -6.5899 2.00000 133 -6.5400 2.00000 134 -6.5026 2.00000 135 -6.4879 2.00000 136 -6.3852 2.00000 137 -6.3011 2.00000 138 -6.2727 2.00000 139 -6.2592 2.00000 140 -6.2552 2.00000 141 -6.2266 2.00000 142 -6.1403 2.00000 143 -6.1224 2.00000 144 -6.0921 2.00000 145 -6.0779 2.00000 146 -6.0029 2.00000 147 -5.9234 2.00000 148 -5.8403 2.00000 149 -5.6759 2.00000 150 -5.6728 2.00000 151 -5.3955 2.00000 152 -5.3925 2.00000 153 -5.3104 2.00000 154 -5.2765 2.00000 155 -5.1599 2.00000 156 -5.1036 2.00000 157 -4.9312 2.00000 158 -4.7428 2.00000 159 -4.6641 2.00000 160 -4.6561 2.00000 161 -4.6060 2.00000 162 -4.5126 2.00000 163 -4.4163 2.00000 164 -4.3095 2.00000 165 -4.2203 2.00000 166 -4.0732 2.00000 167 -3.9889 2.00000 168 -3.8968 2.00000 169 -3.8567 2.00000 170 -3.7446 2.00000 171 -3.7334 2.00000 172 -3.6240 2.00000 173 -3.5914 2.00000 174 -3.5301 2.00000 175 -3.5187 2.00000 176 -3.5035 2.00000 177 -3.4058 2.00000 178 -3.3506 2.00000 179 -3.3501 2.00000 180 -3.3297 2.00000 181 -3.2015 2.00000 182 -3.1586 2.00000 183 -3.1498 2.00000 184 -3.1457 2.00000 185 -3.1353 2.00000 186 -3.1182 2.00000 187 -3.0464 2.00000 188 -3.0384 2.00000 189 -3.0380 2.00000 190 -3.0312 2.00000 191 -3.0166 2.00000 192 -2.9985 2.00000 193 -2.9476 2.00000 194 -2.9258 2.00000 195 -2.9056 2.00000 196 -2.8212 2.00000 197 -2.8209 2.00000 198 -2.7886 2.00000 199 -2.7588 2.00000 200 -2.7404 2.00000 201 -2.7045 2.00000 202 -2.6902 2.00000 203 -2.6734 2.00000 204 -2.6424 2.00000 205 -2.6205 2.00000 206 -2.5869 2.00000 207 -2.5715 2.00000 208 -2.5208 2.00000 209 -2.4740 2.00000 210 -2.4729 2.00000 211 -2.4015 2.00000 212 -2.3793 2.00000 213 -2.3185 2.00000 214 -2.2821 2.00000 215 -2.2777 2.00000 216 -2.2422 2.00000 217 -2.2168 2.00000 218 -2.1890 2.00000 219 -2.1845 2.00000 220 -2.1336 2.00000 221 -2.1329 2.00000 222 -2.0715 2.00000 223 -1.9880 2.00000 224 -1.8941 2.00000 225 -1.8643 2.00000 226 -1.8181 2.00000 227 -1.8052 2.00000 228 -1.7644 2.00000 229 -1.7328 2.00000 230 -1.6880 2.00000 231 -1.6496 2.00000 232 -1.6244 2.00000 233 -1.6111 2.00000 234 -1.5778 2.00000 235 -1.5059 2.00000 236 -1.4860 2.00000 237 -1.4855 2.00000 238 -1.4407 2.00000 239 -1.3941 2.00000 240 -1.3767 2.00000 241 -1.3343 2.00000 242 -1.3074 2.00000 243 -1.3027 2.00000 244 -1.2925 2.00000 245 -1.1744 2.00000 246 -1.1479 2.00000 247 -1.1047 2.00000 248 -1.0829 2.00000 249 -1.0480 2.00000 250 -1.0471 2.00000 251 -1.0335 2.00000 252 -1.0256 2.00000 253 -1.0037 2.00000 254 -0.9887 2.00000 255 -0.9334 2.00000 256 -0.9165 2.00000 257 -0.8516 2.00000 258 -0.8341 2.00000 259 -0.8315 2.00000 260 -0.8240 2.00000 261 -0.7958 2.00000 262 -0.7710 2.00000 263 -0.7388 2.00000 264 -0.7339 2.00000 265 -0.7257 2.00000 266 -0.7030 2.00000 267 -0.7001 2.00000 268 -0.6942 2.00000 269 -0.6483 2.00000 270 -0.6256 2.00000 271 -0.6073 2.00000 272 -0.6012 2.00000 273 -0.5605 2.00000 274 -0.5447 2.00000 275 -0.5012 2.00000 276 -0.4744 2.00000 277 -0.4641 2.00000 278 -0.3848 2.00000 279 -0.3782 2.00000 280 -0.3696 2.00000 281 4.6424 0.00000 282 4.7003 0.00000 283 5.1924 0.00000 284 5.5504 0.00000 285 5.7209 0.00000 286 5.8718 0.00000 287 6.3744 0.00000 288 6.5322 0.00000 289 6.5380 0.00000 290 6.6639 0.00000 291 6.8748 0.00000 292 7.0151 0.00000 293 7.0596 0.00000 294 7.1640 0.00000 295 7.1912 0.00000 296 7.2510 0.00000 297 7.3110 0.00000 298 7.4182 0.00000 299 7.4230 0.00000 300 7.5929 0.00000 301 7.6343 0.00000 302 7.6595 0.00000 303 7.7130 0.00000 304 7.7665 0.00000 305 7.8078 0.00000 306 7.8389 0.00000 307 7.8983 0.00000 308 7.9049 0.00000 309 7.9110 0.00000 310 7.9580 0.00000 311 8.0192 0.00000 312 8.0251 0.00000 313 8.0853 0.00000 314 8.1361 0.00000 315 8.1371 0.00000 316 8.1529 0.00000 317 8.2142 0.00000 318 8.2176 0.00000 319 8.2764 0.00000 320 8.2838 0.00000 321 8.3411 0.00000 322 8.3907 0.00000 323 8.4369 0.00000 324 8.4544 0.00000 325 8.4639 0.00000 326 8.4847 0.00000 327 8.5600 0.00000 328 8.5641 0.00000 329 8.6439 0.00000 330 8.6498 0.00000 331 8.6802 0.00000 332 8.7033 0.00000 333 8.7372 0.00000 334 8.7492 0.00000 335 8.7690 0.00000 336 8.8309 0.00000 337 8.9011 0.00000 338 8.9116 0.00000 339 8.9451 0.00000 340 8.9887 0.00000 341 9.0119 0.00000 342 9.1227 0.00000 343 9.1336 0.00000 344 9.2583 0.00000 345 9.2610 0.00000 346 9.2668 0.00000 347 9.2755 0.00000 348 9.2923 0.00000 349 9.3583 0.00000 350 9.3818 0.00000 351 9.3861 0.00000 352 9.4350 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.151 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.151 -2.161 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.725 0.000 -0.000 -16.479 0.000 -0.000 -0.001 -0.001 0.000 -16.728 0.001 0.000 -16.483 0.001 -0.002 -0.003 -0.000 0.001 -16.727 -0.000 0.001 -16.481 0.000 0.000 -16.479 0.000 -0.000 -16.230 0.000 -0.000 -0.001 -0.001 0.000 -16.483 0.001 0.000 -16.233 0.000 -0.002 -0.003 -0.000 0.001 -16.481 -0.000 0.000 -16.231 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.000 0.000 -0.000 -0.003 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.012 -0.052 0.000 0.013 0.052 0.000 0.000 0.001 -0.000 0.000 -0.006 0.220 0.000 0.069 0.123 0.000 -0.061 -0.092 0.000 0.000 -0.000 -0.003 -0.000 0.000 0.000 3.398 0.000 0.000 -1.367 -0.000 0.000 0.046 0.007 0.000 0.000 0.000 -0.012 0.069 0.000 3.193 -0.085 0.000 -1.206 0.085 0.000 0.000 0.036 -0.005 -0.011 -0.052 0.123 0.000 -0.085 3.340 0.000 0.085 -1.326 0.000 0.000 -0.035 -0.021 0.016 0.000 0.000 -1.367 0.000 0.000 1.347 0.000 0.000 -0.036 -0.007 0.000 0.000 0.000 0.013 -0.061 -0.000 -1.206 0.085 0.000 1.228 -0.086 0.000 0.000 -0.030 0.009 0.010 0.052 -0.092 0.000 0.085 -1.326 0.000 -0.086 1.323 0.000 0.000 0.028 0.019 -0.010 0.000 0.000 0.046 0.000 0.000 -0.036 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.036 -0.035 0.000 -0.030 0.028 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.003 0.000 -0.005 -0.021 0.000 0.009 0.019 0.000 0.000 0.002 0.003 -0.001 0.000 -0.000 0.000 -0.011 0.016 0.000 0.010 -0.010 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- DFT-D2 method for vdW energy calculation ------------------------------------------------------------------- Parameters of vdW forcefield: C6(Jnm^6/mol) R0(A) ----------------------------- K 10.800 1.485 Mg 5.710 1.364 S 5.570 1.683 Cl 5.070 1.639 O 0.700 1.342 H 0.140 1.001 vdW correction parametrized for the method IVDW = 1 VDW_RADIUS = 50.000 A VDW_S6 = 0.750 VDW_SR = 1.000 VDW_D = 20.000 LVDW_EWALD = F Number of pair interactions contributing to vdW energy: 2961989 Edisp (eV): -12.14352 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1146.99628 1146.99628 1146.99628 Ewald -5272.54292 -7640.24158 -8003.54049 0.00000 0.00000 102.73255 Hartree 5713.86619 4155.02844 4257.19897 -0.00001 0.00000 122.29869 E(xc) -2509.07337 -2512.81973 -2515.55799 0.00016 0.00001 0.13239 Local -8620.81048 -4904.73288 -4738.17706 0.00178 0.00001 -231.73945 n-local -683.71906 -694.76599 -695.06706 -0.01223 -0.00083 -0.79929 augment 152.11406 165.42059 169.91136 -0.00120 -0.00001 1.11129 Kinetic 10083.18460 10305.72277 10395.41808 0.06459 0.00658 13.68874 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.43900 -14.08630 -14.18219 -0.00000 0.00000 0.07661 ------------------------------------------------------------------------------------- Total -3.42370 6.52159 2.99988 0.00000 0.00000 7.50152 in kB -3.64370 6.94066 3.19266 0.00000 0.00000 7.98356 external pressure = 2.16 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1505.44 direct lattice vectors reciprocal lattice vectors 19.674200000 0.000000000 0.000000000 0.050827988 -0.061795531 0.004339624 9.837100000 8.091200000 0.000000000 0.000000000 0.123591062 0.000000000 -0.807425120 0.000000000 9.456994160 0.000000000 0.000000000 0.105741844 length of vectors 19.674200000 12.737191757 9.491399995 0.080131170 0.123591062 0.105741844 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.148E+03 0.808E-05 0.535E+02 0.147E+03 0.224E-10 -.539E+02 0.132E+01 0.136E-19 0.359E+00 -.135E-02 -.734E-06 0.326E-02 0.148E+03 -.808E-05 -.535E+02 -.147E+03 -.224E-10 0.539E+02 -.132E+01 -.136E-19 -.359E+00 0.135E-02 0.734E-06 -.326E-02 -.155E+03 -.519E-05 0.564E+02 0.154E+03 -.760E-11 -.564E+02 0.105E+01 0.000E+00 0.171E-01 -.593E-02 0.650E-06 -.647E-02 0.155E+03 0.519E-05 -.564E+02 -.154E+03 0.759E-11 0.564E+02 -.105E+01 0.000E+00 -.171E-01 0.593E-02 -.650E-06 0.647E-02 -.431E+02 -.886E+02 -.523E+02 0.425E+02 0.876E+02 0.527E+02 0.619E+00 0.954E+00 -.410E+00 -.561E-02 0.202E-02 -.678E-02 0.431E+02 -.886E+02 0.523E+02 -.425E+02 0.876E+02 -.527E+02 -.619E+00 0.954E+00 0.410E+00 0.561E-02 0.202E-02 0.678E-02 0.431E+02 0.886E+02 0.523E+02 -.425E+02 -.876E+02 -.527E+02 -.619E+00 -.954E+00 0.410E+00 0.561E-02 -.202E-02 0.678E-02 -.431E+02 0.886E+02 -.523E+02 0.425E+02 -.876E+02 0.527E+02 0.619E+00 -.954E+00 -.410E+00 -.561E-02 -.202E-02 -.678E-02 -.338E-13 -.226E-13 -.301E-11 -.180E-13 0.615E-14 0.705E-14 -.414E-24 0.000E+00 0.000E+00 -.556E-13 0.163E-13 0.912E-14 0.577E-13 -.712E-13 -.221E-13 0.158E-13 -.530E-14 -.694E-14 0.786E-23 0.000E+00 0.000E+00 0.105E-12 0.752E-13 -.497E-13 -.759E-13 0.185E-13 -.152E-13 -.145E-13 -.245E-13 -.770E-14 -.331E-23 0.000E+00 0.000E+00 -.378E-13 -.104E-12 0.804E-13 -.774E-12 -.374E-13 0.220E-11 0.441E-14 0.142E-13 -.117E-14 0.496E-23 0.000E+00 0.000E+00 -.959E-15 0.571E-13 -.203E-13 0.394E+00 0.241E+01 -.305E+01 -.426E+00 -.209E+01 0.268E+01 0.267E-01 -.264E+00 0.323E+00 -.290E-03 -.588E-03 0.235E-02 -.394E+00 0.241E+01 0.305E+01 0.426E+00 -.209E+01 -.268E+01 -.267E-01 -.264E+00 -.323E+00 0.290E-03 -.588E-03 -.235E-02 -.394E+00 -.241E+01 0.305E+01 0.426E+00 0.209E+01 -.268E+01 -.267E-01 0.264E+00 -.323E+00 0.290E-03 0.588E-03 -.235E-02 0.394E+00 -.241E+01 -.305E+01 -.426E+00 0.209E+01 0.268E+01 0.267E-01 0.264E+00 0.323E+00 -.290E-03 0.588E-03 0.235E-02 -.488E+02 0.286E+00 -.231E+00 0.476E+02 -.168E+01 -.238E+00 0.107E+01 0.704E+00 0.127E+00 -.506E-02 -.661E-03 -.349E-03 0.488E+02 0.286E+00 0.231E+00 -.476E+02 -.168E+01 0.238E+00 -.107E+01 0.704E+00 -.127E+00 0.506E-02 -.661E-03 0.349E-03 0.488E+02 -.286E+00 0.231E+00 -.476E+02 0.168E+01 0.238E+00 -.107E+01 -.704E+00 -.127E+00 0.506E-02 0.661E-03 0.349E-03 -.488E+02 -.286E+00 -.231E+00 0.476E+02 0.168E+01 -.238E+00 0.107E+01 -.704E+00 0.127E+00 -.506E-02 0.661E-03 -.349E-03 0.558E+02 0.281E+01 0.806E+01 -.577E+02 -.173E+01 -.724E+01 0.196E+01 -.507E+00 -.567E+00 0.305E-02 -.229E-02 0.172E-02 -.558E+02 0.281E+01 -.806E+01 0.577E+02 -.173E+01 0.724E+01 -.196E+01 -.507E+00 0.567E+00 -.305E-02 -.229E-02 -.172E-02 -.558E+02 -.281E+01 -.806E+01 0.577E+02 0.173E+01 0.724E+01 -.196E+01 0.507E+00 0.567E+00 -.305E-02 0.229E-02 -.172E-02 0.558E+02 -.281E+01 0.806E+01 -.577E+02 0.173E+01 -.724E+01 0.196E+01 0.507E+00 -.567E+00 0.305E-02 0.229E-02 0.172E-02 0.975E+01 -.727E-05 -.578E+02 -.998E+01 -.797E-11 0.580E+02 0.150E+00 0.000E+00 -.174E+00 -.514E-02 0.592E-06 0.653E-02 -.975E+01 0.727E-05 0.578E+02 0.998E+01 0.793E-11 -.580E+02 -.150E+00 0.000E+00 0.174E+00 0.514E-02 -.592E-06 -.653E-02 -.214E+01 0.314E-06 0.827E+02 0.220E+01 -.720E-11 -.833E+02 -.173E+00 0.000E+00 0.542E+00 -.100E-01 0.458E-06 -.624E-02 0.214E+01 -.314E-06 -.827E+02 -.220E+01 0.729E-11 0.833E+02 0.173E+00 0.000E+00 -.542E+00 0.100E-01 -.458E-06 0.624E-02 0.706E+01 -.798E+02 0.234E+02 -.712E+01 0.799E+02 -.238E+02 0.544E-01 -.239E-01 0.425E+00 -.385E-02 0.339E-02 0.319E-02 -.706E+01 -.798E+02 -.234E+02 0.712E+01 0.799E+02 0.238E+02 -.544E-01 -.239E-01 -.425E+00 0.385E-02 0.340E-02 -.319E-02 -.706E+01 0.798E+02 -.234E+02 0.712E+01 -.799E+02 0.238E+02 -.544E-01 0.239E-01 -.425E+00 0.385E-02 -.339E-02 -.319E-02 0.706E+01 0.798E+02 0.234E+02 -.712E+01 -.799E+02 -.238E+02 0.544E-01 0.239E-01 0.425E+00 -.385E-02 -.340E-02 0.319E-02 0.149E+02 -.188E+03 0.126E+03 -.254E+02 0.222E+03 -.149E+03 0.105E+02 -.338E+02 0.227E+02 -.384E-02 -.362E-02 -.266E-02 -.149E+02 -.188E+03 -.126E+03 0.254E+02 0.222E+03 0.149E+03 -.105E+02 -.338E+02 -.227E+02 0.384E-02 -.362E-02 0.266E-02 -.149E+02 0.188E+03 -.126E+03 0.254E+02 -.222E+03 0.149E+03 -.105E+02 0.338E+02 -.227E+02 0.384E-02 0.362E-02 0.266E-02 0.149E+02 0.188E+03 0.126E+03 -.254E+02 -.222E+03 -.149E+03 0.105E+02 0.338E+02 0.227E+02 -.384E-02 0.362E-02 -.266E-02 0.116E+02 0.194E+03 0.133E+03 -.211E+02 -.227E+03 -.158E+03 0.962E+01 0.334E+02 0.252E+02 -.670E-02 -.293E-02 0.480E-02 -.116E+02 0.194E+03 -.133E+03 0.211E+02 -.227E+03 0.158E+03 -.962E+01 0.334E+02 -.252E+02 0.670E-02 -.293E-02 -.480E-02 -.116E+02 -.194E+03 -.133E+03 0.211E+02 0.227E+03 0.158E+03 -.962E+01 -.334E+02 -.252E+02 0.670E-02 0.293E-02 -.480E-02 0.116E+02 -.194E+03 0.133E+03 -.211E+02 0.227E+03 -.158E+03 0.962E+01 -.334E+02 0.252E+02 -.670E-02 0.293E-02 0.480E-02 0.344E+02 0.331E+02 -.221E+03 -.470E+02 -.400E+02 0.261E+03 0.124E+02 0.687E+01 -.398E+02 -.518E-02 -.641E-03 -.696E-02 -.344E+02 0.331E+02 0.221E+03 0.470E+02 -.400E+02 -.261E+03 -.124E+02 0.687E+01 0.398E+02 0.518E-02 -.641E-03 0.696E-02 -.344E+02 -.331E+02 0.221E+03 0.470E+02 0.400E+02 -.261E+03 -.124E+02 -.687E+01 0.398E+02 0.518E-02 0.641E-03 0.696E-02 0.344E+02 -.331E+02 -.221E+03 -.470E+02 0.400E+02 0.261E+03 0.124E+02 -.687E+01 -.398E+02 -.518E-02 0.641E-03 -.696E-02 -.154E+01 -.209E+03 0.852E+02 -.708E+01 0.247E+03 -.101E+03 0.839E+01 -.367E+02 0.159E+02 -.416E-02 -.107E-03 0.883E-03 0.154E+01 -.209E+03 -.852E+02 0.708E+01 0.247E+03 0.101E+03 -.839E+01 -.367E+02 -.159E+02 0.416E-02 -.107E-03 -.883E-03 0.154E+01 0.209E+03 -.852E+02 0.708E+01 -.247E+03 0.101E+03 -.839E+01 0.367E+02 -.159E+02 0.416E-02 0.107E-03 -.883E-03 -.154E+01 0.209E+03 0.852E+02 -.708E+01 -.247E+03 -.101E+03 0.839E+01 0.367E+02 0.159E+02 -.416E-02 0.107E-03 0.883E-03 0.918E+01 0.202E+03 0.102E+03 -.192E+02 -.237E+03 -.120E+03 0.982E+01 0.346E+02 0.171E+02 -.275E-02 -.337E-03 -.364E-02 -.918E+01 0.202E+03 -.102E+03 0.192E+02 -.237E+03 0.120E+03 -.982E+01 0.346E+02 -.171E+02 0.275E-02 -.337E-03 0.364E-02 -.918E+01 -.202E+03 -.102E+03 0.192E+02 0.237E+03 0.120E+03 -.982E+01 -.346E+02 -.171E+02 0.275E-02 0.337E-03 0.364E-02 0.918E+01 -.202E+03 0.102E+03 -.192E+02 0.237E+03 -.120E+03 0.982E+01 -.346E+02 0.171E+02 -.275E-02 0.337E-03 -.364E-02 0.224E+02 -.207E+02 -.224E+03 -.350E+02 0.255E+02 0.263E+03 0.126E+02 -.481E+01 -.379E+02 -.552E-02 -.383E-02 0.402E-02 -.224E+02 -.207E+02 0.224E+03 0.350E+02 0.255E+02 -.263E+03 -.126E+02 -.481E+01 0.379E+02 0.552E-02 -.383E-02 -.402E-02 -.224E+02 0.207E+02 0.224E+03 0.350E+02 -.255E+02 -.263E+03 -.126E+02 0.481E+01 0.379E+02 0.552E-02 0.383E-02 -.402E-02 0.224E+02 0.207E+02 -.224E+03 -.350E+02 -.255E+02 0.263E+03 0.126E+02 0.481E+01 -.379E+02 -.552E-02 0.383E-02 0.402E-02 -.252E+03 -.452E+02 -.103E+02 0.294E+03 0.505E+02 0.138E+02 -.408E+02 -.505E+01 -.346E+01 -.616E-02 0.808E-03 -.134E-02 0.252E+03 -.452E+02 0.103E+02 -.294E+03 0.505E+02 -.138E+02 0.408E+02 -.505E+01 0.346E+01 0.616E-02 0.808E-03 0.134E-02 0.252E+03 0.452E+02 0.103E+02 -.294E+03 -.505E+02 -.138E+02 0.408E+02 0.505E+01 0.346E+01 0.616E-02 -.808E-03 0.134E-02 -.252E+03 0.452E+02 -.103E+02 0.294E+03 -.505E+02 0.138E+02 -.408E+02 0.505E+01 -.346E+01 -.616E-02 -.808E-03 -.134E-02 -.283E+03 0.176E+02 -.705E+01 0.331E+03 -.179E+02 0.868E+01 -.470E+02 0.187E+00 -.159E+01 -.518E-02 -.371E-02 -.617E-03 0.283E+03 0.176E+02 0.705E+01 -.331E+03 -.179E+02 -.868E+01 0.470E+02 0.187E+00 0.159E+01 0.518E-02 -.371E-02 0.617E-03 0.283E+03 -.176E+02 0.705E+01 -.331E+03 0.179E+02 -.868E+01 0.470E+02 -.187E+00 0.159E+01 0.518E-02 0.371E-02 0.617E-03 -.283E+03 -.176E+02 -.705E+01 0.331E+03 0.179E+02 0.868E+01 -.470E+02 -.187E+00 -.159E+01 -.518E-02 0.371E-02 -.617E-03 -.292E+02 0.180E-05 -.109E+03 0.175E+02 -.253E-11 0.768E+02 0.112E+02 0.000E+00 0.318E+02 -.400E-02 0.146E-06 0.118E-01 0.292E+02 -.180E-05 0.109E+03 -.175E+02 0.256E-11 -.768E+02 -.112E+02 0.000E+00 -.318E+02 0.400E-02 -.146E-06 -.118E-01 0.207E+02 -.629E-05 -.772E+02 -.317E+02 0.189E-11 0.421E+02 0.109E+02 0.000E+00 0.365E+02 -.124E-02 -.650E-07 -.347E-02 -.207E+02 0.629E-05 0.772E+02 0.317E+02 -.193E-11 -.421E+02 -.109E+02 0.000E+00 -.365E+02 0.124E-02 0.650E-07 0.347E-02 0.226E+02 0.547E+02 0.557E+01 -.262E+02 -.204E+02 -.167E+02 0.315E+01 -.351E+02 0.113E+02 -.428E-02 -.330E-02 -.568E-02 -.226E+02 0.547E+02 -.557E+01 0.262E+02 -.204E+02 0.167E+02 -.315E+01 -.351E+02 -.113E+02 0.428E-02 -.330E-02 0.568E-02 -.226E+02 -.547E+02 -.557E+01 0.262E+02 0.204E+02 0.167E+02 -.315E+01 0.351E+02 -.113E+02 0.428E-02 0.330E-02 0.568E-02 0.226E+02 -.547E+02 0.557E+01 -.262E+02 0.204E+02 -.167E+02 0.315E+01 0.351E+02 0.113E+02 -.428E-02 0.330E-02 -.568E-02 -.130E+02 -.903E+02 0.910E+02 -.388E+01 0.646E+02 -.112E+03 0.162E+02 0.257E+02 0.213E+02 -.278E-02 0.404E-02 0.134E-02 0.130E+02 -.903E+02 -.910E+02 0.388E+01 0.646E+02 0.112E+03 -.162E+02 0.257E+02 -.213E+02 0.278E-02 0.404E-02 -.134E-02 0.130E+02 0.903E+02 -.910E+02 0.388E+01 -.646E+02 0.112E+03 -.162E+02 -.257E+02 -.213E+02 0.278E-02 -.404E-02 -.134E-02 -.130E+02 0.903E+02 0.910E+02 -.388E+01 -.646E+02 -.112E+03 0.162E+02 -.257E+02 0.213E+02 -.278E-02 -.404E-02 0.134E-02 -.199E+02 0.644E+02 0.104E+03 0.102E+02 -.306E+02 -.125E+03 0.968E+01 -.347E+02 0.222E+02 -.198E-02 -.557E-02 -.119E-01 0.199E+02 0.644E+02 -.104E+03 -.102E+02 -.306E+02 0.125E+03 -.968E+01 -.347E+02 -.222E+02 0.198E-02 -.557E-02 0.119E-01 0.199E+02 -.644E+02 -.104E+03 -.102E+02 0.306E+02 0.125E+03 -.968E+01 0.347E+02 -.222E+02 0.198E-02 0.557E-02 0.119E-01 -.199E+02 -.644E+02 0.104E+03 0.102E+02 0.306E+02 -.125E+03 0.968E+01 0.347E+02 0.222E+02 -.198E-02 0.557E-02 -.119E-01 -.163E+02 0.499E+02 -.314E+02 0.366E+02 -.312E+02 0.466E+02 -.205E+02 -.187E+02 -.154E+02 -.450E-02 -.230E-02 0.677E-02 0.163E+02 0.499E+02 0.314E+02 -.366E+02 -.312E+02 -.466E+02 0.205E+02 -.187E+02 0.154E+02 0.450E-02 -.230E-02 -.677E-02 0.163E+02 -.499E+02 0.314E+02 -.366E+02 0.312E+02 -.466E+02 0.205E+02 0.187E+02 0.154E+02 0.450E-02 0.230E-02 -.677E-02 -.163E+02 -.499E+02 -.314E+02 0.366E+02 0.312E+02 0.466E+02 -.205E+02 0.187E+02 -.154E+02 -.450E-02 0.230E-02 0.677E-02 0.847E+01 0.146E-05 -.501E+02 -.352E+02 0.387E-12 0.304E+02 0.262E+02 0.000E+00 0.196E+02 -.728E-02 -.386E-06 -.416E-02 -.847E+01 -.146E-05 0.501E+02 0.352E+02 -.400E-12 -.304E+02 -.262E+02 0.000E+00 -.196E+02 0.728E-02 0.386E-06 0.416E-02 -.773E+02 0.628E-05 -.307E+02 0.844E+02 0.932E-12 0.320E+02 -.761E+01 0.000E+00 -.511E+00 -.116E-02 0.364E-07 0.177E-02 0.773E+02 -.628E-05 0.307E+02 -.844E+02 -.915E-12 -.320E+02 0.761E+01 0.000E+00 0.511E+00 0.116E-02 -.364E-07 -.177E-02 0.375E+02 -.815E-06 -.795E+02 -.408E+02 0.263E-11 0.850E+02 0.468E+01 0.000E+00 -.600E+01 -.609E-03 0.299E-07 0.244E-02 -.375E+02 0.815E-06 0.795E+02 0.408E+02 -.263E-11 -.850E+02 -.468E+01 0.000E+00 0.600E+01 0.609E-03 -.299E-07 -.244E-02 -.584E+02 -.638E-05 -.309E+02 0.662E+02 -.517E-12 0.332E+02 -.708E+01 -.847E-21 -.215E+01 -.352E-03 -.496E-07 -.389E-03 0.584E+02 0.638E-05 0.309E+02 -.662E+02 0.494E-12 -.332E+02 0.708E+01 0.847E-21 0.215E+01 0.352E-03 0.496E-07 0.389E-03 0.411E+02 0.232E-06 -.853E+02 -.448E+02 -.381E-12 0.910E+02 0.381E+01 0.339E-20 -.666E+01 -.168E-03 0.126E-07 0.177E-03 -.411E+02 -.232E-06 0.853E+02 0.448E+02 0.375E-12 -.910E+02 -.381E+01 -.339E-20 0.666E+01 0.168E-03 -.126E-07 -.177E-03 -.372E+02 0.353E+02 -.463E+02 0.422E+02 -.377E+02 0.516E+02 -.457E+01 0.275E+01 -.505E+01 -.611E-03 -.575E-03 -.127E-02 0.372E+02 0.353E+02 0.463E+02 -.422E+02 -.377E+02 -.516E+02 0.457E+01 0.275E+01 0.505E+01 0.611E-03 -.575E-03 0.127E-02 0.372E+02 -.353E+02 0.463E+02 -.422E+02 0.377E+02 -.516E+02 0.457E+01 -.275E+01 0.505E+01 0.611E-03 0.575E-03 0.127E-02 -.372E+02 -.353E+02 -.463E+02 0.422E+02 0.377E+02 0.516E+02 -.457E+01 -.275E+01 -.505E+01 -.611E-03 0.575E-03 -.127E-02 0.435E+02 0.651E+02 0.161E+02 -.479E+02 -.706E+02 -.177E+02 0.445E+01 0.593E+01 0.132E+01 -.116E-02 -.759E-03 -.837E-03 -.435E+02 0.651E+02 -.161E+02 0.479E+02 -.706E+02 0.177E+02 -.445E+01 0.593E+01 -.132E+01 0.116E-02 -.759E-03 0.837E-03 -.435E+02 -.651E+02 -.161E+02 0.479E+02 0.706E+02 0.177E+02 -.445E+01 -.593E+01 -.132E+01 0.116E-02 0.759E-03 0.837E-03 0.435E+02 -.651E+02 0.161E+02 -.479E+02 0.706E+02 -.177E+02 0.445E+01 -.593E+01 0.132E+01 -.116E-02 0.759E-03 -.837E-03 -.712E+02 -.251E+02 0.149E+02 0.783E+02 0.261E+02 -.153E+02 -.743E+01 -.520E+00 0.671E+00 -.153E-02 0.556E-03 0.327E-03 0.712E+02 -.251E+02 -.149E+02 -.783E+02 0.261E+02 0.153E+02 0.743E+01 -.520E+00 -.671E+00 0.153E-02 0.556E-03 -.327E-03 0.712E+02 0.251E+02 -.149E+02 -.783E+02 -.261E+02 0.153E+02 0.743E+01 0.520E+00 -.671E+00 0.153E-02 -.556E-03 -.327E-03 -.712E+02 0.251E+02 0.149E+02 0.783E+02 -.261E+02 -.153E+02 -.743E+01 0.520E+00 0.671E+00 -.153E-02 -.556E-03 0.327E-03 0.268E+02 -.533E+02 -.758E+01 -.296E+02 0.574E+02 0.111E+02 0.381E+01 -.523E+01 -.363E+01 0.192E-04 0.179E-03 0.252E-03 -.268E+02 -.533E+02 0.758E+01 0.296E+02 0.574E+02 -.111E+02 -.381E+01 -.523E+01 0.363E+01 -.192E-04 0.179E-03 -.252E-03 -.268E+02 0.533E+02 0.758E+01 0.296E+02 -.574E+02 -.111E+02 -.381E+01 0.523E+01 0.363E+01 -.192E-04 -.179E-03 -.252E-03 0.268E+02 0.533E+02 -.758E+01 -.296E+02 -.574E+02 0.111E+02 0.381E+01 0.523E+01 -.363E+01 0.192E-04 -.179E-03 0.252E-03 -.694E+02 0.430E+02 0.134E+02 0.759E+02 -.461E+02 -.135E+02 -.683E+01 0.348E+01 -.528E-01 -.969E-03 -.961E-03 -.168E-02 0.694E+02 0.430E+02 -.134E+02 -.759E+02 -.461E+02 0.135E+02 0.683E+01 0.348E+01 0.528E-01 0.969E-03 -.961E-03 0.168E-02 0.694E+02 -.430E+02 -.134E+02 -.759E+02 0.461E+02 0.135E+02 0.683E+01 -.348E+01 0.528E-01 0.969E-03 0.961E-03 0.168E-02 -.694E+02 -.430E+02 0.134E+02 0.759E+02 0.461E+02 -.135E+02 -.683E+01 -.348E+01 -.528E-01 -.969E-03 0.961E-03 -.168E-02 0.391E+02 0.497E+02 -.341E+01 -.435E+02 -.532E+02 0.661E+01 0.464E+01 0.481E+01 -.333E+01 0.233E-03 -.790E-03 -.200E-02 -.391E+02 0.497E+02 0.341E+01 0.435E+02 -.532E+02 -.661E+01 -.464E+01 0.481E+01 0.333E+01 -.233E-03 -.790E-03 0.200E-02 -.391E+02 -.497E+02 0.341E+01 0.435E+02 0.532E+02 -.661E+01 -.464E+01 -.481E+01 0.333E+01 -.233E-03 0.790E-03 0.200E-02 0.391E+02 -.497E+02 -.341E+01 -.435E+02 0.532E+02 0.661E+01 0.464E+01 -.481E+01 -.333E+01 0.233E-03 0.790E-03 -.200E-02 -.343E+01 0.800E+02 0.854E+00 0.400E+01 -.871E+02 -.190E+01 -.787E+00 0.744E+01 0.104E+01 -.925E-03 -.308E-03 0.115E-02 0.343E+01 0.800E+02 -.854E+00 -.400E+01 -.871E+02 0.190E+01 0.787E+00 0.744E+01 -.104E+01 0.925E-03 -.308E-03 -.115E-02 0.343E+01 -.800E+02 -.854E+00 -.400E+01 0.871E+02 0.190E+01 0.787E+00 -.744E+01 -.104E+01 0.925E-03 0.308E-03 -.115E-02 -.343E+01 -.800E+02 0.854E+00 0.400E+01 0.871E+02 -.190E+01 -.787E+00 -.744E+01 0.104E+01 -.925E-03 0.308E-03 0.115E-02 0.431E+02 -.168E+02 0.222E+02 -.492E+02 0.189E+02 -.257E+02 0.639E+01 -.254E+01 0.360E+01 -.958E-03 -.524E-03 0.135E-02 -.431E+02 -.168E+02 -.222E+02 0.492E+02 0.189E+02 0.257E+02 -.639E+01 -.254E+01 -.360E+01 0.958E-03 -.524E-03 -.135E-02 -.431E+02 0.168E+02 -.222E+02 0.492E+02 -.189E+02 0.257E+02 -.639E+01 0.254E+01 -.360E+01 0.958E-03 0.524E-03 -.135E-02 0.431E+02 0.168E+02 0.222E+02 -.492E+02 -.189E+02 -.257E+02 0.639E+01 0.254E+01 0.360E+01 -.958E-03 0.524E-03 0.135E-02 -.592E+02 0.247E-06 0.222E+02 0.656E+02 0.885E-12 -.247E+02 -.661E+01 0.000E+00 0.310E+01 -.609E-03 -.780E-07 -.711E-03 0.592E+02 -.247E-06 -.222E+02 -.656E+02 -.895E-12 0.247E+02 0.661E+01 0.000E+00 -.310E+01 0.609E-03 0.780E-07 0.711E-03 0.104E+02 -.731E-06 -.772E+02 -.104E+02 0.675E-13 0.842E+02 0.598E+00 0.169E-20 -.766E+01 -.112E-02 -.765E-07 -.374E-03 -.104E+02 0.731E-06 0.772E+02 0.104E+02 -.665E-13 -.842E+02 -.598E+00 -.169E-20 0.766E+01 0.112E-02 0.765E-07 0.374E-03 ----------------------------------------------------------------------------------------------- -.956E-10 -.141E-09 0.194E-09 -.236E-12 0.157E-12 0.156E-12 -.266E-14 0.124E-13 -.711E-14 -.126E-11 -.591E-12 -.163E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26529 0.00000 3.96626 0.108345 -0.000000 -0.004583 5.60149 0.00000 5.49073 -0.108345 -0.000000 0.004583 3.03348 0.00000 8.88428 0.116095 -0.000000 0.002538 15.83330 0.00000 0.57272 -0.116095 -0.000000 -0.002538 22.81812 4.95715 8.01698 0.031168 0.017621 -0.114715 15.72285 4.95715 1.44002 -0.031168 0.017621 0.114715 5.88575 3.13405 1.44002 -0.031168 -0.017621 0.114715 12.98102 3.13405 8.01698 0.031168 -0.017621 -0.114715 9.43339 0.00000 4.72850 -0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.51484 4.04560 4.72850 -0.000000 -0.000000 -0.000000 14.35194 4.04560 4.72850 -0.000000 -0.000000 -0.000000 19.47654 4.02133 2.34742 0.004608 0.052465 -0.055456 19.06444 4.02133 7.10958 -0.004608 0.052465 0.055456 9.22734 4.06987 7.10958 -0.004608 -0.052465 0.055456 9.63944 4.06987 2.34742 0.004608 -0.052465 -0.055456 21.16775 5.36010 4.88889 -0.121734 -0.694317 -0.344810 17.37323 5.36010 4.56811 0.121734 -0.694317 0.344810 7.53613 2.73110 4.56811 0.121734 0.694317 0.344810 11.33065 2.73110 4.88889 -0.121734 0.694317 -0.344810 16.93959 2.71055 9.32904 0.071022 0.570372 0.242393 21.60138 2.71055 0.12795 -0.071022 0.570372 -0.242393 11.76428 5.38065 0.12795 -0.071022 -0.570372 -0.242393 7.10249 5.38065 9.32904 0.071022 -0.570372 0.242393 3.95735 0.00000 2.58687 -0.081805 -0.000000 0.047419 14.90943 0.00000 6.87013 0.081805 -0.000000 -0.047419 2.24464 0.00000 5.89209 -0.125393 -0.000000 -0.069736 16.62213 0.00000 3.56491 0.125393 -0.000000 0.069736 23.08679 6.30758 1.28237 -0.037570 0.039873 0.057641 15.45419 6.30758 8.17463 0.037570 0.039873 -0.057641 5.61709 1.78362 8.17463 0.037570 -0.039873 -0.057641 13.24969 1.78362 1.28237 -0.037570 -0.039873 0.057641 20.34022 3.76516 8.65684 -0.032557 0.163337 -0.199244 18.20075 3.76516 0.80016 0.032557 0.163337 0.199244 8.36365 4.32604 0.80016 0.032557 -0.163337 0.199244 10.50312 4.32604 8.65684 -0.032557 -0.163337 -0.199244 20.74195 4.34449 3.91699 0.017837 -0.125613 -0.185976 17.79902 4.34449 5.54000 -0.017837 -0.125613 0.185976 7.96192 3.74671 5.54000 -0.017837 0.125613 0.185976 10.90485 3.74671 3.91699 0.017837 0.125613 -0.185976 20.62206 5.05101 6.21769 -0.269479 0.010362 0.716555 17.91892 5.05101 3.23930 0.269479 0.010362 -0.716555 8.08182 3.04019 3.23930 0.269479 -0.010362 -0.716555 10.78496 3.04019 6.21769 -0.269479 -0.010362 0.716555 20.73982 6.70113 4.45812 -0.303490 0.924785 -0.118006 17.80115 6.70113 4.99887 0.303490 0.924785 0.118006 7.96405 1.39007 4.99887 0.303490 -0.924785 0.118006 10.90272 1.39007 4.45812 -0.303490 -0.924785 -0.118006 20.30585 1.39751 9.10784 -0.300180 -0.862332 -0.168583 18.23513 1.39751 0.34915 0.300180 -0.862332 0.168583 8.39803 6.69369 0.34915 0.300180 0.862332 0.168583 10.46875 6.69369 9.10784 -0.300180 0.862332 -0.168583 21.05342 2.98225 1.47870 -0.155212 0.040773 0.721400 17.48755 2.98225 7.97830 0.155212 0.040773 -0.721400 7.65045 5.10895 7.97830 0.155212 -0.040773 -0.721400 11.21632 5.10895 1.47870 -0.155212 -0.040773 0.721400 22.64470 5.38243 4.97636 0.658849 0.171521 0.063311 15.89628 5.38243 4.48063 -0.658849 0.171521 -0.063311 6.05918 2.70877 4.48063 -0.658849 -0.171521 -0.063311 12.80760 2.70877 4.97636 0.658849 -0.171521 0.063311 3.38947 2.69599 0.16824 0.658607 -0.121195 0.076994 15.47731 2.69599 9.28875 -0.658607 -0.121195 -0.076994 25.31441 5.39521 9.28875 -0.658607 0.121195 -0.076994 13.22657 5.39521 0.16824 0.658607 0.121195 0.076994 0.61141 0.00000 2.07231 -0.489411 -0.000000 -0.029179 18.25536 0.00000 7.38468 0.489411 -0.000000 0.029179 9.66794 0.00000 6.80894 -0.199365 -0.000000 1.301790 9.19884 0.00000 2.64805 0.199365 -0.000000 -1.301790 3.65556 2.81428 6.16539 -0.449223 -0.783704 0.097854 15.21122 2.81428 3.29160 0.449223 -0.783704 -0.097854 25.04832 5.27692 3.29160 0.449223 0.783704 -0.097854 13.49266 5.27692 6.16539 -0.449223 0.783704 0.097854 20.06325 5.80090 1.38611 -0.650679 -0.006064 0.370628 18.47772 5.80090 8.07088 0.650679 -0.006064 -0.370628 8.64062 2.29030 8.07088 0.650679 0.006064 -0.370628 10.22615 2.29030 1.38611 -0.650679 0.006064 0.370628 19.53980 2.19255 6.13220 0.090669 -0.889226 0.641863 19.00118 2.19255 3.32480 -0.090669 -0.889226 -0.641863 9.16408 5.89865 3.32480 -0.090669 0.889226 -0.641863 9.70270 5.89865 6.13220 0.090669 0.889226 0.641863 3.59236 3.00976 3.23930 -0.202531 0.033850 -0.223183 15.27441 3.00976 6.21769 0.202531 0.033850 0.223183 25.11151 5.08144 6.21769 0.202531 -0.033850 0.223183 13.42946 5.08144 3.23930 -0.202531 -0.033850 -0.223183 12.04739 0.00000 7.96279 -0.505479 -0.000000 -0.065572 6.81939 0.00000 1.49421 0.505479 -0.000000 0.065572 1.60384 0.00000 2.18457 -0.542637 -0.000000 0.769997 17.26294 0.00000 7.27243 0.542637 -0.000000 -0.769997 0.02917 0.00000 2.88438 1.320555 -0.000000 -0.498332 18.83760 0.00000 6.57261 -1.320555 -0.000000 0.498332 10.61811 0.00000 7.12112 0.734789 -0.000000 0.167334 8.24867 0.00000 2.33588 -0.734789 -0.000000 -0.167334 9.18147 0.00000 7.67908 0.071873 -0.000000 -0.968782 9.68530 0.00000 1.77791 -0.071873 -0.000000 0.968782 4.27298 2.42736 6.84686 0.411024 0.307112 0.221436 14.59379 2.42736 2.61013 -0.411024 0.307112 -0.221436 24.43089 5.66384 2.61013 -0.411024 -0.307112 -0.221436 14.11008 5.66384 6.84686 0.411024 -0.307112 0.221436 3.07470 2.02118 5.99573 0.057797 0.451356 -0.280879 15.79208 2.02118 3.46126 -0.057797 0.451356 0.280879 25.62918 6.07002 3.46126 -0.057797 -0.451356 0.280879 12.91180 6.07002 5.99573 0.057797 -0.451356 -0.280879 21.05246 5.90658 1.32398 -0.273963 0.434874 0.289145 17.48851 5.90658 8.13301 0.273963 0.434874 -0.289145 7.65141 2.18462 8.13301 0.273963 -0.434874 -0.289145 11.21536 2.18462 1.32398 -0.273963 -0.434874 0.289145 19.59303 6.53607 1.87248 1.011918 -1.065024 -0.085601 18.94795 6.53607 7.58451 -1.011918 -1.065024 0.085601 9.11085 1.55513 7.58451 -1.011918 1.065024 0.085601 9.75593 1.55513 1.87248 1.011918 1.065024 -0.085601 20.41952 1.72828 6.15650 -0.321861 0.396803 -0.109390 18.12146 1.72828 3.30049 0.321861 0.396803 0.109390 8.28436 6.36292 3.30049 0.321861 -0.396803 0.109390 10.58242 6.36292 6.15650 -0.321861 -0.396803 -0.109390 18.94778 1.51953 6.57261 0.283286 1.269044 -0.105227 19.59320 1.51953 2.88438 -0.283286 1.269044 0.105227 9.75610 6.57167 2.88438 -0.283286 -1.269044 0.105227 9.11068 6.57167 6.57261 0.283286 -1.269044 -0.105227 3.68262 2.02927 3.09244 -0.190012 0.356645 -0.007246 15.18416 2.02927 6.36456 0.190012 0.356645 0.007246 25.02126 6.06193 6.36456 0.190012 -0.356645 0.007246 13.51972 6.06193 3.09244 -0.190012 -0.356645 -0.007246 22.44384 3.31739 2.77090 0.299896 -0.419701 0.155230 16.09713 3.31739 6.68609 -0.299896 -0.419701 -0.155230 6.26003 4.77381 6.68609 -0.299896 0.419701 -0.155230 12.60674 4.77381 2.77090 0.299896 0.419701 0.155230 12.96977 0.00000 7.57505 -0.173913 -0.000000 0.629768 5.89701 0.00000 1.88194 0.173913 -0.000000 -0.629768 12.00368 0.00000 8.95861 0.614936 -0.000000 -0.698259 6.86309 0.00000 0.49838 -0.614936 -0.000000 0.698259 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -685.6915233132 eV energy without entropy= -685.6915233132 energy(sigma->0) = -685.69152331 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.2180946E+01 (-0.4684822E+02) number of electron 559.9999995 magnetization augmentation part 35.3895545 magnetization free energy = -0.671367065914E+03 energy without entropy= -0.671367065914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.8557733E+00 (-0.1517803E+01) number of electron 559.9999995 magnetization augmentation part 35.4548241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8295 0.8295 free energy = -0.672222839213E+03 energy without entropy= -0.672222839213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2337428E+00 (-0.7907762E-01) number of electron 559.9999995 magnetization augmentation part 35.2851012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4803 1.1554 1.8052 free energy = -0.671989096420E+03 energy without entropy= -0.671989096420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8323875E-01 (-0.3042174E-01) number of electron 559.9999995 magnetization augmentation part 35.2330671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 2.4527 0.9736 0.9736 free energy = -0.671905857665E+03 energy without entropy= -0.671905857665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.5376179E-02 (-0.8768498E-02) number of electron 559.9999995 magnetization augmentation part 35.2358433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4336 2.7106 1.1110 1.1110 0.8018 free energy = -0.671900481486E+03 energy without entropy= -0.671900481486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.3731412E-03 (-0.2203712E-02) number of electron 559.9999995 magnetization augmentation part 35.2418928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 2.6180 0.9981 0.9981 1.1601 1.1601 free energy = -0.671900108345E+03 energy without entropy= -0.671900108345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1017424E-02 (-0.3211580E-03) number of electron 559.9999995 magnetization augmentation part 35.2491694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3988 2.2476 2.1415 1.0673 0.9221 1.0073 1.0073 free energy = -0.671899090921E+03 energy without entropy= -0.671899090921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1342746E-03 (-0.8616588E-04) number of electron 559.9999995 magnetization augmentation part 35.2495824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 2.6188 1.9680 1.2637 0.9155 0.9155 0.9877 0.9877 free energy = -0.671898956646E+03 energy without entropy= -0.671898956646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.3513867E-04 (-0.1642982E-04) number of electron 559.9999995 magnetization augmentation part 35.2499527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3584 2.3963 2.1192 1.3274 1.0241 1.0241 1.1510 0.9125 0.9125 free energy = -0.671898921508E+03 energy without entropy= -0.671898921508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5536422E-06 (-0.6253249E-05) number of electron 559.9999995 magnetization augmentation part 35.2499527 magnetization free energy = -0.671898922061E+03 energy without entropy= -0.671898922061E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1346 2 -35.1346 3 -34.7966 4 -34.7966 5 -34.9367 6 -34.9367 7 -34.9367 8 -34.9367 9 -38.8964 10 -38.7614 11 -38.9090 12 -38.9090 13 -38.8550 14 -38.8550 15 -38.8550 16 -38.8550 17 -95.0355 18 -95.0355 19 -95.0355 20 -95.0355 21 -94.7274 22 -94.7274 23 -94.7274 24 -94.7274 25 -93.7759 26 -93.7759 27 -93.3718 28 -93.3718 29 -93.2784 30 -93.2784 31 -93.2784 32 -93.2784 33 -74.5815 34 -74.5815 35 -74.5815 36 -74.5815 37 -74.8875 38 -74.8875 39 -74.8875 40 -74.8875 41 -74.4705 42 -74.4705 43 -74.4705 44 -74.4705 45 -74.2301 46 -74.2301 47 -74.2301 48 -74.2301 49 -74.0330 50 -74.0330 51 -74.0330 52 -74.0330 53 -74.3532 54 -74.3532 55 -74.3532 56 -74.3532 57 -74.5316 58 -74.5316 59 -74.5316 60 -74.5316 61 -74.0022 62 -74.0023 63 -74.0022 64 -74.0023 65 -76.1757 66 -76.1757 67 -75.7801 68 -75.7801 69 -75.1454 70 -75.1454 71 -75.1454 72 -75.1454 73 -74.7449 74 -74.7449 75 -74.7449 76 -74.7449 77 -75.1577 78 -75.1577 79 -75.1577 80 -75.1577 81 -75.1382 82 -75.1382 83 -75.1382 84 -75.1382 85 -75.2775 86 -75.2775 87 -39.2801 88 -39.2801 89 -41.0259 90 -41.0259 91 -38.3486 92 -38.3486 93 -41.4855 94 -41.4855 95 -38.1989 96 -38.1989 97 -38.1989 98 -38.1989 99 -39.3055 100 -39.3055 101 -39.3055 102 -39.3055 103 -37.8489 104 -37.8490 105 -37.8489 106 -37.8490 107 -39.7279 108 -39.7279 109 -39.7279 110 -39.7279 111 -39.1712 112 -39.1710 113 -39.1712 114 -39.1710 115 -40.1807 116 -40.1806 117 -40.1807 118 -40.1806 119 -38.6713 120 -38.6712 121 -38.6713 122 -38.6712 123 -38.7656 124 -38.7655 125 -38.7656 126 -38.7655 127 -38.6112 128 -38.6112 129 -39.0761 130 -39.0761 E-fermi : -0.0540 XC(G=0): -8.5938 alpha+bet : -7.8082 Fermi energy: -0.0540489563 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8607 2.00000 2 -27.8607 2.00000 3 -27.6739 2.00000 4 -27.6738 2.00000 5 -27.6662 2.00000 6 -27.6661 2.00000 7 -27.5404 2.00000 8 -27.5404 2.00000 9 -23.2156 2.00000 10 -23.2069 2.00000 11 -23.1466 2.00000 12 -23.1449 2.00000 13 -22.8802 2.00000 14 -22.8742 2.00000 15 -22.8168 2.00000 16 -22.8113 2.00000 17 -21.1856 2.00000 18 -21.1688 2.00000 19 -21.0471 2.00000 20 -21.0336 2.00000 21 -20.4106 2.00000 22 -20.3488 2.00000 23 -20.2621 2.00000 24 -20.2061 2.00000 25 -20.0338 2.00000 26 -20.0313 2.00000 27 -19.9393 2.00000 28 -19.9365 2.00000 29 -19.9063 2.00000 30 -19.9016 2.00000 31 -19.8642 2.00000 32 -19.8626 2.00000 33 -19.8373 2.00000 34 -19.8365 2.00000 35 -19.7336 2.00000 36 -19.6896 2.00000 37 -19.6139 2.00000 38 -19.5896 2.00000 39 -19.5057 2.00000 40 -19.5013 2.00000 41 -19.4918 2.00000 42 -19.4734 2.00000 43 -19.1282 2.00000 44 -19.1233 2.00000 45 -19.1080 2.00000 46 -19.1031 2.00000 47 -18.8993 2.00000 48 -18.8979 2.00000 49 -18.8880 2.00000 50 -18.8851 2.00000 51 -18.6492 2.00000 52 -18.6258 2.00000 53 -18.6241 2.00000 54 -18.6062 2.00000 55 -18.6050 2.00000 56 -18.5550 2.00000 57 -18.5315 2.00000 58 -18.4615 2.00000 59 -18.4178 2.00000 60 -18.3191 2.00000 61 -18.3057 2.00000 62 -18.2318 2.00000 63 -13.3903 2.00000 64 -13.3890 2.00000 65 -13.0215 2.00000 66 -13.0154 2.00000 67 -12.9555 2.00000 68 -12.9548 2.00000 69 -12.8887 2.00000 70 -12.8865 2.00000 71 -11.3790 2.00000 72 -11.3784 2.00000 73 -11.3743 2.00000 74 -11.3706 2.00000 75 -11.3515 2.00000 76 -11.3503 2.00000 77 -11.2661 2.00000 78 -11.2620 2.00000 79 -11.2252 2.00000 80 -11.2202 2.00000 81 -11.1928 2.00000 82 -11.1920 2.00000 83 -11.1812 2.00000 84 -11.1768 2.00000 85 -11.1764 2.00000 86 -11.1728 2.00000 87 -11.1501 2.00000 88 -11.1430 2.00000 89 -11.0672 2.00000 90 -11.0653 2.00000 91 -11.0437 2.00000 92 -11.0434 2.00000 93 -11.0417 2.00000 94 -11.0410 2.00000 95 -9.6731 2.00000 96 -9.4809 2.00000 97 -9.4365 2.00000 98 -9.3612 2.00000 99 -9.3547 2.00000 100 -9.2737 2.00000 101 -9.1415 2.00000 102 -8.9334 2.00000 103 -8.8990 2.00000 104 -8.8744 2.00000 105 -8.8211 2.00000 106 -8.7761 2.00000 107 -8.4116 2.00000 108 -8.3415 2.00000 109 -8.1117 2.00000 110 -8.0765 2.00000 111 -7.9834 2.00000 112 -7.9826 2.00000 113 -7.9435 2.00000 114 -7.8989 2.00000 115 -7.8927 2.00000 116 -7.8598 2.00000 117 -7.8417 2.00000 118 -7.7824 2.00000 119 -7.7119 2.00000 120 -7.6962 2.00000 121 -7.6805 2.00000 122 -7.6785 2.00000 123 -7.5616 2.00000 124 -7.5294 2.00000 125 -7.2246 2.00000 126 -7.1708 2.00000 127 -7.1465 2.00000 128 -6.9342 2.00000 129 -6.8211 2.00000 130 -6.7933 2.00000 131 -6.7627 2.00000 132 -6.7137 2.00000 133 -6.7004 2.00000 134 -6.6499 2.00000 135 -6.5919 2.00000 136 -6.4396 2.00000 137 -6.3936 2.00000 138 -6.2803 2.00000 139 -6.2535 2.00000 140 -6.2497 2.00000 141 -6.2255 2.00000 142 -6.1561 2.00000 143 -6.1536 2.00000 144 -6.1176 2.00000 145 -5.9315 2.00000 146 -5.9239 2.00000 147 -5.7557 2.00000 148 -5.7030 2.00000 149 -5.6944 2.00000 150 -5.6694 2.00000 151 -5.3503 2.00000 152 -5.3335 2.00000 153 -5.3305 2.00000 154 -5.2832 2.00000 155 -4.9725 2.00000 156 -4.9292 2.00000 157 -4.9113 2.00000 158 -4.7414 2.00000 159 -4.7090 2.00000 160 -4.6106 2.00000 161 -4.5885 2.00000 162 -4.4501 2.00000 163 -4.4480 2.00000 164 -4.3389 2.00000 165 -4.2663 2.00000 166 -4.1918 2.00000 167 -4.0992 2.00000 168 -3.9645 2.00000 169 -3.9558 2.00000 170 -3.8462 2.00000 171 -3.6617 2.00000 172 -3.6569 2.00000 173 -3.6181 2.00000 174 -3.5844 2.00000 175 -3.5704 2.00000 176 -3.4209 2.00000 177 -3.4015 2.00000 178 -3.3566 2.00000 179 -3.3533 2.00000 180 -3.3113 2.00000 181 -3.3046 2.00000 182 -3.2979 2.00000 183 -3.2026 2.00000 184 -3.1992 2.00000 185 -3.1173 2.00000 186 -3.1053 2.00000 187 -3.1009 2.00000 188 -3.0925 2.00000 189 -3.0544 2.00000 190 -3.0297 2.00000 191 -2.9872 2.00000 192 -2.9374 2.00000 193 -2.9093 2.00000 194 -2.8875 2.00000 195 -2.8318 2.00000 196 -2.8183 2.00000 197 -2.8083 2.00000 198 -2.7684 2.00000 199 -2.7616 2.00000 200 -2.7414 2.00000 201 -2.6625 2.00000 202 -2.6232 2.00000 203 -2.5816 2.00000 204 -2.5706 2.00000 205 -2.5530 2.00000 206 -2.5107 2.00000 207 -2.4650 2.00000 208 -2.4392 2.00000 209 -2.3886 2.00000 210 -2.3884 2.00000 211 -2.3750 2.00000 212 -2.3709 2.00000 213 -2.3377 2.00000 214 -2.2903 2.00000 215 -2.2795 2.00000 216 -2.2718 2.00000 217 -2.2648 2.00000 218 -2.2568 2.00000 219 -2.2308 2.00000 220 -2.1754 2.00000 221 -2.1710 2.00000 222 -2.1380 2.00000 223 -2.1184 2.00000 224 -2.0935 2.00000 225 -1.8801 2.00000 226 -1.8721 2.00000 227 -1.8674 2.00000 228 -1.8285 2.00000 229 -1.6589 2.00000 230 -1.6302 2.00000 231 -1.5869 2.00000 232 -1.5544 2.00000 233 -1.5539 2.00000 234 -1.5224 2.00000 235 -1.5122 2.00000 236 -1.5060 2.00000 237 -1.4568 2.00000 238 -1.3845 2.00000 239 -1.3733 2.00000 240 -1.3455 2.00000 241 -1.3192 2.00000 242 -1.3099 2.00000 243 -1.3081 2.00000 244 -1.2485 2.00000 245 -1.2476 2.00000 246 -1.2195 2.00000 247 -1.2064 2.00000 248 -1.1637 2.00000 249 -1.1342 2.00000 250 -1.1036 2.00000 251 -1.1023 2.00000 252 -1.0960 2.00000 253 -1.0729 2.00000 254 -1.0302 2.00000 255 -1.0274 2.00000 256 -0.9996 2.00000 257 -0.9427 2.00000 258 -0.9227 2.00000 259 -0.9144 2.00000 260 -0.8997 2.00000 261 -0.8974 2.00000 262 -0.8907 2.00000 263 -0.8654 2.00000 264 -0.8639 2.00000 265 -0.8164 2.00000 266 -0.8128 2.00000 267 -0.7701 2.00000 268 -0.7522 2.00000 269 -0.7229 2.00000 270 -0.7071 2.00000 271 -0.6941 2.00000 272 -0.6757 2.00000 273 -0.6464 2.00000 274 -0.6360 2.00000 275 -0.5903 2.00000 276 -0.5577 2.00000 277 -0.5454 2.00000 278 -0.5084 2.00000 279 -0.4875 2.00000 280 -0.3748 2.00000 281 4.4259 0.00000 282 5.3031 0.00000 283 5.7019 0.00000 284 6.1818 0.00000 285 6.1853 0.00000 286 6.3627 0.00000 287 6.4069 0.00000 288 6.4495 0.00000 289 6.6000 0.00000 290 6.6638 0.00000 291 6.8203 0.00000 292 6.9748 0.00000 293 6.9806 0.00000 294 7.0248 0.00000 295 7.0326 0.00000 296 7.2692 0.00000 297 7.3084 0.00000 298 7.3802 0.00000 299 7.4474 0.00000 300 7.4615 0.00000 301 7.4846 0.00000 302 7.5251 0.00000 303 7.5607 0.00000 304 7.5773 0.00000 305 7.6196 0.00000 306 7.7210 0.00000 307 7.7313 0.00000 308 7.7426 0.00000 309 7.7801 0.00000 310 7.8022 0.00000 311 7.8636 0.00000 312 7.8640 0.00000 313 7.8897 0.00000 314 7.9171 0.00000 315 7.9402 0.00000 316 7.9982 0.00000 317 8.0260 0.00000 318 8.0706 0.00000 319 8.0768 0.00000 320 8.1485 0.00000 321 8.1538 0.00000 322 8.1691 0.00000 323 8.1714 0.00000 324 8.1930 0.00000 325 8.2760 0.00000 326 8.2854 0.00000 327 8.3056 0.00000 328 8.3390 0.00000 329 8.3608 0.00000 330 8.3709 0.00000 331 8.4335 0.00000 332 8.4551 0.00000 333 8.4757 0.00000 334 8.5169 0.00000 335 8.5570 0.00000 336 8.6361 0.00000 337 8.6477 0.00000 338 8.6531 0.00000 339 8.7074 0.00000 340 8.7379 0.00000 341 8.7775 0.00000 342 8.8107 0.00000 343 8.8290 0.00000 344 8.8708 0.00000 345 8.9014 0.00000 346 8.9397 0.00000 347 8.9856 0.00000 348 9.0197 0.00000 349 9.0338 0.00000 350 9.0373 0.00000 351 9.1224 0.00000 352 9.1855 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.8607 2.00000 2 -27.8607 2.00000 3 -27.6738 2.00000 4 -27.6738 2.00000 5 -27.6662 2.00000 6 -27.6662 2.00000 7 -27.5404 2.00000 8 -27.5404 2.00000 9 -23.2145 2.00000 10 -23.2079 2.00000 11 -23.1477 2.00000 12 -23.1438 2.00000 13 -22.8809 2.00000 14 -22.8736 2.00000 15 -22.8160 2.00000 16 -22.8121 2.00000 17 -21.1856 2.00000 18 -21.1688 2.00000 19 -21.0471 2.00000 20 -21.0337 2.00000 21 -20.4107 2.00000 22 -20.3488 2.00000 23 -20.2621 2.00000 24 -20.2062 2.00000 25 -20.0326 2.00000 26 -20.0325 2.00000 27 -19.9379 2.00000 28 -19.9378 2.00000 29 -19.9046 2.00000 30 -19.9041 2.00000 31 -19.8639 2.00000 32 -19.8632 2.00000 33 -19.8366 2.00000 34 -19.8362 2.00000 35 -19.7335 2.00000 36 -19.6883 2.00000 37 -19.6136 2.00000 38 -19.5932 2.00000 39 -19.5037 2.00000 40 -19.4980 2.00000 41 -19.4933 2.00000 42 -19.4755 2.00000 43 -19.1278 2.00000 44 -19.1238 2.00000 45 -19.1089 2.00000 46 -19.1021 2.00000 47 -18.8995 2.00000 48 -18.8978 2.00000 49 -18.8871 2.00000 50 -18.8860 2.00000 51 -18.6501 2.00000 52 -18.6254 2.00000 53 -18.6243 2.00000 54 -18.6056 2.00000 55 -18.6054 2.00000 56 -18.5545 2.00000 57 -18.5311 2.00000 58 -18.4619 2.00000 59 -18.4180 2.00000 60 -18.3187 2.00000 61 -18.3055 2.00000 62 -18.2321 2.00000 63 -13.3897 2.00000 64 -13.3896 2.00000 65 -13.0191 2.00000 66 -13.0179 2.00000 67 -12.9556 2.00000 68 -12.9548 2.00000 69 -12.8880 2.00000 70 -12.8869 2.00000 71 -11.3793 2.00000 72 -11.3784 2.00000 73 -11.3729 2.00000 74 -11.3717 2.00000 75 -11.3511 2.00000 76 -11.3508 2.00000 77 -11.2645 2.00000 78 -11.2643 2.00000 79 -11.2226 2.00000 80 -11.2225 2.00000 81 -11.1924 2.00000 82 -11.1924 2.00000 83 -11.1788 2.00000 84 -11.1785 2.00000 85 -11.1752 2.00000 86 -11.1752 2.00000 87 -11.1466 2.00000 88 -11.1461 2.00000 89 -11.0663 2.00000 90 -11.0662 2.00000 91 -11.0448 2.00000 92 -11.0444 2.00000 93 -11.0408 2.00000 94 -11.0406 2.00000 95 -9.6487 2.00000 96 -9.5282 2.00000 97 -9.4169 2.00000 98 -9.3679 2.00000 99 -9.3502 2.00000 100 -9.3035 2.00000 101 -9.0528 2.00000 102 -8.9531 2.00000 103 -8.8988 2.00000 104 -8.8952 2.00000 105 -8.8497 2.00000 106 -8.7608 2.00000 107 -8.4094 2.00000 108 -8.3448 2.00000 109 -8.1136 2.00000 110 -8.0760 2.00000 111 -7.9847 2.00000 112 -7.9837 2.00000 113 -7.9250 2.00000 114 -7.9186 2.00000 115 -7.9045 2.00000 116 -7.8614 2.00000 117 -7.8097 2.00000 118 -7.7791 2.00000 119 -7.7127 2.00000 120 -7.7028 2.00000 121 -7.6911 2.00000 122 -7.6832 2.00000 123 -7.5570 2.00000 124 -7.5252 2.00000 125 -7.1819 2.00000 126 -7.1681 2.00000 127 -7.1500 2.00000 128 -7.0333 2.00000 129 -6.7934 2.00000 130 -6.7890 2.00000 131 -6.7602 2.00000 132 -6.7200 2.00000 133 -6.6728 2.00000 134 -6.6614 2.00000 135 -6.5512 2.00000 136 -6.4299 2.00000 137 -6.4298 2.00000 138 -6.2890 2.00000 139 -6.2632 2.00000 140 -6.2441 2.00000 141 -6.2255 2.00000 142 -6.1561 2.00000 143 -6.1512 2.00000 144 -6.1147 2.00000 145 -5.9496 2.00000 146 -5.9076 2.00000 147 -5.7365 2.00000 148 -5.7027 2.00000 149 -5.6873 2.00000 150 -5.6854 2.00000 151 -5.3541 2.00000 152 -5.3430 2.00000 153 -5.3180 2.00000 154 -5.2889 2.00000 155 -4.9506 2.00000 156 -4.9420 2.00000 157 -4.8695 2.00000 158 -4.7978 2.00000 159 -4.7171 2.00000 160 -4.6093 2.00000 161 -4.5350 2.00000 162 -4.4857 2.00000 163 -4.4551 2.00000 164 -4.3166 2.00000 165 -4.2715 2.00000 166 -4.2025 2.00000 167 -4.0959 2.00000 168 -3.9756 2.00000 169 -3.9697 2.00000 170 -3.8506 2.00000 171 -3.6714 2.00000 172 -3.6366 2.00000 173 -3.6182 2.00000 174 -3.5713 2.00000 175 -3.5401 2.00000 176 -3.4389 2.00000 177 -3.4352 2.00000 178 -3.3626 2.00000 179 -3.3570 2.00000 180 -3.3364 2.00000 181 -3.3006 2.00000 182 -3.2411 2.00000 183 -3.2010 2.00000 184 -3.1878 2.00000 185 -3.1670 2.00000 186 -3.1242 2.00000 187 -3.0933 2.00000 188 -3.0750 2.00000 189 -3.0315 2.00000 190 -3.0297 2.00000 191 -2.9762 2.00000 192 -2.9524 2.00000 193 -2.9366 2.00000 194 -2.8910 2.00000 195 -2.8385 2.00000 196 -2.8308 2.00000 197 -2.8095 2.00000 198 -2.7806 2.00000 199 -2.7620 2.00000 200 -2.6747 2.00000 201 -2.6564 2.00000 202 -2.6383 2.00000 203 -2.5892 2.00000 204 -2.5786 2.00000 205 -2.5109 2.00000 206 -2.4887 2.00000 207 -2.4360 2.00000 208 -2.4139 2.00000 209 -2.4059 2.00000 210 -2.3831 2.00000 211 -2.3820 2.00000 212 -2.3557 2.00000 213 -2.3332 2.00000 214 -2.3277 2.00000 215 -2.2979 2.00000 216 -2.2674 2.00000 217 -2.2598 2.00000 218 -2.2577 2.00000 219 -2.2258 2.00000 220 -2.1792 2.00000 221 -2.1637 2.00000 222 -2.1530 2.00000 223 -2.1408 2.00000 224 -2.1019 2.00000 225 -1.8876 2.00000 226 -1.8744 2.00000 227 -1.8463 2.00000 228 -1.8446 2.00000 229 -1.6442 2.00000 230 -1.6352 2.00000 231 -1.5782 2.00000 232 -1.5625 2.00000 233 -1.5465 2.00000 234 -1.5446 2.00000 235 -1.5158 2.00000 236 -1.5061 2.00000 237 -1.4390 2.00000 238 -1.3861 2.00000 239 -1.3759 2.00000 240 -1.3441 2.00000 241 -1.3432 2.00000 242 -1.3141 2.00000 243 -1.2800 2.00000 244 -1.2645 2.00000 245 -1.2440 2.00000 246 -1.2055 2.00000 247 -1.1988 2.00000 248 -1.1542 2.00000 249 -1.1327 2.00000 250 -1.1146 2.00000 251 -1.0989 2.00000 252 -1.0950 2.00000 253 -1.0759 2.00000 254 -1.0416 2.00000 255 -1.0293 2.00000 256 -0.9838 2.00000 257 -0.9516 2.00000 258 -0.9371 2.00000 259 -0.9226 2.00000 260 -0.9023 2.00000 261 -0.8926 2.00000 262 -0.8925 2.00000 263 -0.8796 2.00000 264 -0.8448 2.00000 265 -0.8128 2.00000 266 -0.7755 2.00000 267 -0.7724 2.00000 268 -0.7617 2.00000 269 -0.7233 2.00000 270 -0.7088 2.00000 271 -0.7015 2.00000 272 -0.6788 2.00000 273 -0.6470 2.00000 274 -0.6457 2.00000 275 -0.5881 2.00000 276 -0.5778 2.00000 277 -0.5323 2.00000 278 -0.5309 2.00000 279 -0.4598 2.00000 280 -0.3838 2.00000 281 4.8067 0.00000 282 4.8140 0.00000 283 5.8431 0.00000 284 5.9255 0.00000 285 6.1029 0.00000 286 6.3073 0.00000 287 6.3676 0.00000 288 6.5819 0.00000 289 6.7521 0.00000 290 6.8584 0.00000 291 6.8822 0.00000 292 6.9074 0.00000 293 7.0399 0.00000 294 7.0997 0.00000 295 7.1901 0.00000 296 7.2787 0.00000 297 7.2822 0.00000 298 7.3616 0.00000 299 7.3621 0.00000 300 7.4138 0.00000 301 7.4878 0.00000 302 7.5290 0.00000 303 7.5707 0.00000 304 7.5947 0.00000 305 7.6235 0.00000 306 7.6271 0.00000 307 7.6680 0.00000 308 7.7188 0.00000 309 7.7643 0.00000 310 7.7906 0.00000 311 7.7906 0.00000 312 7.8485 0.00000 313 7.8579 0.00000 314 7.9525 0.00000 315 7.9702 0.00000 316 7.9714 0.00000 317 7.9753 0.00000 318 8.0461 0.00000 319 8.0645 0.00000 320 8.0889 0.00000 321 8.1612 0.00000 322 8.1778 0.00000 323 8.2224 0.00000 324 8.2330 0.00000 325 8.2624 0.00000 326 8.2956 0.00000 327 8.3306 0.00000 328 8.3826 0.00000 329 8.3852 0.00000 330 8.4157 0.00000 331 8.4255 0.00000 332 8.4568 0.00000 333 8.4807 0.00000 334 8.5306 0.00000 335 8.5888 0.00000 336 8.6137 0.00000 337 8.6227 0.00000 338 8.6351 0.00000 339 8.6988 0.00000 340 8.7361 0.00000 341 8.7469 0.00000 342 8.7991 0.00000 343 8.8298 0.00000 344 8.8680 0.00000 345 8.8830 0.00000 346 8.9530 0.00000 347 8.9651 0.00000 348 9.0340 0.00000 349 9.0876 0.00000 350 9.1173 0.00000 351 9.1475 0.00000 352 9.2214 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.8607 2.00000 2 -27.8607 2.00000 3 -27.6739 2.00000 4 -27.6738 2.00000 5 -27.6662 2.00000 6 -27.6661 2.00000 7 -27.5404 2.00000 8 -27.5404 2.00000 9 -23.2134 2.00000 10 -23.2090 2.00000 11 -23.1489 2.00000 12 -23.1427 2.00000 13 -22.8816 2.00000 14 -22.8729 2.00000 15 -22.8153 2.00000 16 -22.8128 2.00000 17 -21.1856 2.00000 18 -21.1689 2.00000 19 -21.0470 2.00000 20 -21.0337 2.00000 21 -20.4106 2.00000 22 -20.3489 2.00000 23 -20.2621 2.00000 24 -20.2061 2.00000 25 -20.0337 2.00000 26 -20.0314 2.00000 27 -19.9390 2.00000 28 -19.9368 2.00000 29 -19.9050 2.00000 30 -19.9043 2.00000 31 -19.8638 2.00000 32 -19.8635 2.00000 33 -19.8373 2.00000 34 -19.8350 2.00000 35 -19.7334 2.00000 36 -19.6871 2.00000 37 -19.6136 2.00000 38 -19.5965 2.00000 39 -19.5030 2.00000 40 -19.4949 2.00000 41 -19.4924 2.00000 42 -19.4786 2.00000 43 -19.1265 2.00000 44 -19.1253 2.00000 45 -19.1090 2.00000 46 -19.1019 2.00000 47 -18.8995 2.00000 48 -18.8979 2.00000 49 -18.8868 2.00000 50 -18.8864 2.00000 51 -18.6512 2.00000 52 -18.6247 2.00000 53 -18.6246 2.00000 54 -18.6055 2.00000 55 -18.6055 2.00000 56 -18.5541 2.00000 57 -18.5307 2.00000 58 -18.4623 2.00000 59 -18.4182 2.00000 60 -18.3185 2.00000 61 -18.3053 2.00000 62 -18.2323 2.00000 63 -13.3903 2.00000 64 -13.3890 2.00000 65 -13.0204 2.00000 66 -13.0166 2.00000 67 -12.9563 2.00000 68 -12.9538 2.00000 69 -12.8897 2.00000 70 -12.8852 2.00000 71 -11.3801 2.00000 72 -11.3777 2.00000 73 -11.3730 2.00000 74 -11.3718 2.00000 75 -11.3511 2.00000 76 -11.3508 2.00000 77 -11.2663 2.00000 78 -11.2615 2.00000 79 -11.2247 2.00000 80 -11.2216 2.00000 81 -11.1926 2.00000 82 -11.1921 2.00000 83 -11.1803 2.00000 84 -11.1777 2.00000 85 -11.1760 2.00000 86 -11.1731 2.00000 87 -11.1508 2.00000 88 -11.1431 2.00000 89 -11.0675 2.00000 90 -11.0653 2.00000 91 -11.0448 2.00000 92 -11.0430 2.00000 93 -11.0427 2.00000 94 -11.0402 2.00000 95 -9.6700 2.00000 96 -9.4776 2.00000 97 -9.4262 2.00000 98 -9.3617 2.00000 99 -9.3534 2.00000 100 -9.2917 2.00000 101 -9.1050 2.00000 102 -8.9607 2.00000 103 -8.9181 2.00000 104 -8.8985 2.00000 105 -8.8408 2.00000 106 -8.7165 2.00000 107 -8.4088 2.00000 108 -8.3479 2.00000 109 -8.1124 2.00000 110 -8.0763 2.00000 111 -7.9945 2.00000 112 -7.9787 2.00000 113 -7.9483 2.00000 114 -7.9242 2.00000 115 -7.8608 2.00000 116 -7.8323 2.00000 117 -7.8314 2.00000 118 -7.7789 2.00000 119 -7.7139 2.00000 120 -7.7060 2.00000 121 -7.7013 2.00000 122 -7.6941 2.00000 123 -7.5490 2.00000 124 -7.5271 2.00000 125 -7.2177 2.00000 126 -7.1612 2.00000 127 -7.1601 2.00000 128 -6.9349 2.00000 129 -6.8727 2.00000 130 -6.8305 2.00000 131 -6.7433 2.00000 132 -6.7232 2.00000 133 -6.6519 2.00000 134 -6.6042 2.00000 135 -6.5705 2.00000 136 -6.4465 2.00000 137 -6.4263 2.00000 138 -6.2895 2.00000 139 -6.2748 2.00000 140 -6.2427 2.00000 141 -6.2202 2.00000 142 -6.1601 2.00000 143 -6.1478 2.00000 144 -6.1124 2.00000 145 -5.9679 2.00000 146 -5.8855 2.00000 147 -5.7208 2.00000 148 -5.7044 2.00000 149 -5.7020 2.00000 150 -5.6809 2.00000 151 -5.3881 2.00000 152 -5.3412 2.00000 153 -5.2900 2.00000 154 -5.2818 2.00000 155 -4.9685 2.00000 156 -4.9250 2.00000 157 -4.8347 2.00000 158 -4.7982 2.00000 159 -4.7663 2.00000 160 -4.5830 2.00000 161 -4.5580 2.00000 162 -4.5046 2.00000 163 -4.4312 2.00000 164 -4.3090 2.00000 165 -4.2715 2.00000 166 -4.2086 2.00000 167 -4.0996 2.00000 168 -3.9791 2.00000 169 -3.9778 2.00000 170 -3.8464 2.00000 171 -3.6854 2.00000 172 -3.6519 2.00000 173 -3.6053 2.00000 174 -3.5719 2.00000 175 -3.5548 2.00000 176 -3.4644 2.00000 177 -3.3837 2.00000 178 -3.3780 2.00000 179 -3.3757 2.00000 180 -3.3410 2.00000 181 -3.3000 2.00000 182 -3.2428 2.00000 183 -3.2114 2.00000 184 -3.1357 2.00000 185 -3.1290 2.00000 186 -3.1000 2.00000 187 -3.0916 2.00000 188 -3.0851 2.00000 189 -3.0515 2.00000 190 -2.9988 2.00000 191 -2.9900 2.00000 192 -2.9552 2.00000 193 -2.9196 2.00000 194 -2.8805 2.00000 195 -2.8777 2.00000 196 -2.8654 2.00000 197 -2.8241 2.00000 198 -2.7470 2.00000 199 -2.7179 2.00000 200 -2.7021 2.00000 201 -2.6153 2.00000 202 -2.6029 2.00000 203 -2.5834 2.00000 204 -2.5800 2.00000 205 -2.5627 2.00000 206 -2.5083 2.00000 207 -2.4706 2.00000 208 -2.4156 2.00000 209 -2.4055 2.00000 210 -2.3946 2.00000 211 -2.3768 2.00000 212 -2.3564 2.00000 213 -2.3503 2.00000 214 -2.3185 2.00000 215 -2.3148 2.00000 216 -2.2846 2.00000 217 -2.2519 2.00000 218 -2.2274 2.00000 219 -2.2169 2.00000 220 -2.1843 2.00000 221 -2.1705 2.00000 222 -2.1411 2.00000 223 -2.1226 2.00000 224 -2.0985 2.00000 225 -1.9022 2.00000 226 -1.8870 2.00000 227 -1.8529 2.00000 228 -1.8224 2.00000 229 -1.6454 2.00000 230 -1.6262 2.00000 231 -1.5736 2.00000 232 -1.5581 2.00000 233 -1.5477 2.00000 234 -1.5361 2.00000 235 -1.5218 2.00000 236 -1.5062 2.00000 237 -1.4467 2.00000 238 -1.3958 2.00000 239 -1.3786 2.00000 240 -1.3508 2.00000 241 -1.3433 2.00000 242 -1.3373 2.00000 243 -1.3122 2.00000 244 -1.2727 2.00000 245 -1.2248 2.00000 246 -1.2100 2.00000 247 -1.1514 2.00000 248 -1.1504 2.00000 249 -1.1355 2.00000 250 -1.1106 2.00000 251 -1.1042 2.00000 252 -1.0963 2.00000 253 -1.0751 2.00000 254 -1.0673 2.00000 255 -1.0352 2.00000 256 -0.9620 2.00000 257 -0.9590 2.00000 258 -0.9258 2.00000 259 -0.9056 2.00000 260 -0.8954 2.00000 261 -0.8798 2.00000 262 -0.8659 2.00000 263 -0.8600 2.00000 264 -0.8513 2.00000 265 -0.8419 2.00000 266 -0.8230 2.00000 267 -0.7619 2.00000 268 -0.7515 2.00000 269 -0.7261 2.00000 270 -0.7105 2.00000 271 -0.7103 2.00000 272 -0.7005 2.00000 273 -0.6369 2.00000 274 -0.6299 2.00000 275 -0.5899 2.00000 276 -0.5740 2.00000 277 -0.5501 2.00000 278 -0.5068 2.00000 279 -0.4967 2.00000 280 -0.3635 2.00000 281 4.9305 0.00000 282 5.0058 0.00000 283 5.2315 0.00000 284 5.9333 0.00000 285 6.1030 0.00000 286 6.3836 0.00000 287 6.5684 0.00000 288 6.5776 0.00000 289 6.7137 0.00000 290 6.8063 0.00000 291 6.9478 0.00000 292 7.0577 0.00000 293 7.0638 0.00000 294 7.1844 0.00000 295 7.1863 0.00000 296 7.2937 0.00000 297 7.3082 0.00000 298 7.3334 0.00000 299 7.3695 0.00000 300 7.3871 0.00000 301 7.4411 0.00000 302 7.4704 0.00000 303 7.5733 0.00000 304 7.5911 0.00000 305 7.6131 0.00000 306 7.6346 0.00000 307 7.6372 0.00000 308 7.7178 0.00000 309 7.7504 0.00000 310 7.7766 0.00000 311 7.8113 0.00000 312 7.8547 0.00000 313 7.8654 0.00000 314 7.9152 0.00000 315 7.9420 0.00000 316 8.0262 0.00000 317 8.0304 0.00000 318 8.0329 0.00000 319 8.0826 0.00000 320 8.1130 0.00000 321 8.1317 0.00000 322 8.1662 0.00000 323 8.1831 0.00000 324 8.2094 0.00000 325 8.2231 0.00000 326 8.3080 0.00000 327 8.3089 0.00000 328 8.3529 0.00000 329 8.3804 0.00000 330 8.4297 0.00000 331 8.4353 0.00000 332 8.5101 0.00000 333 8.5421 0.00000 334 8.5894 0.00000 335 8.5978 0.00000 336 8.6016 0.00000 337 8.6451 0.00000 338 8.6586 0.00000 339 8.6594 0.00000 340 8.6775 0.00000 341 8.7025 0.00000 342 8.7740 0.00000 343 8.7742 0.00000 344 8.8692 0.00000 345 8.8873 0.00000 346 8.9397 0.00000 347 8.9519 0.00000 348 9.0411 0.00000 349 9.0611 0.00000 350 9.0972 0.00000 351 9.1638 0.00000 352 9.1972 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.8607 2.00000 2 -27.8607 2.00000 3 -27.6739 2.00000 4 -27.6738 2.00000 5 -27.6662 2.00000 6 -27.6661 2.00000 7 -27.5404 2.00000 8 -27.5404 2.00000 9 -23.2150 2.00000 10 -23.2063 2.00000 11 -23.1463 2.00000 12 -23.1446 2.00000 13 -22.8808 2.00000 14 -22.8748 2.00000 15 -22.8170 2.00000 16 -22.8116 2.00000 17 -21.1801 2.00000 18 -21.1743 2.00000 19 -21.0411 2.00000 20 -21.0396 2.00000 21 -20.4158 2.00000 22 -20.3431 2.00000 23 -20.2627 2.00000 24 -20.2045 2.00000 25 -20.0334 2.00000 26 -20.0306 2.00000 27 -19.9390 2.00000 28 -19.9364 2.00000 29 -19.9049 2.00000 30 -19.9023 2.00000 31 -19.8641 2.00000 32 -19.8629 2.00000 33 -19.8361 2.00000 34 -19.8331 2.00000 35 -19.7532 2.00000 36 -19.6619 2.00000 37 -19.6358 2.00000 38 -19.5556 2.00000 39 -19.5083 2.00000 40 -19.4972 2.00000 41 -19.4929 2.00000 42 -19.4917 2.00000 43 -19.1329 2.00000 44 -19.1289 2.00000 45 -19.1097 2.00000 46 -19.1047 2.00000 47 -18.9001 2.00000 48 -18.8939 2.00000 49 -18.8866 2.00000 50 -18.8846 2.00000 51 -18.6494 2.00000 52 -18.6250 2.00000 53 -18.6243 2.00000 54 -18.6053 2.00000 55 -18.6047 2.00000 56 -18.5555 2.00000 57 -18.5314 2.00000 58 -18.4618 2.00000 59 -18.4178 2.00000 60 -18.3190 2.00000 61 -18.3055 2.00000 62 -18.2318 2.00000 63 -13.3936 2.00000 64 -13.3932 2.00000 65 -13.0224 2.00000 66 -13.0173 2.00000 67 -12.9481 2.00000 68 -12.9464 2.00000 69 -12.8893 2.00000 70 -12.8856 2.00000 71 -11.3823 2.00000 72 -11.3809 2.00000 73 -11.3738 2.00000 74 -11.3709 2.00000 75 -11.3529 2.00000 76 -11.3522 2.00000 77 -11.2676 2.00000 78 -11.2625 2.00000 79 -11.2253 2.00000 80 -11.2193 2.00000 81 -11.1914 2.00000 82 -11.1912 2.00000 83 -11.1795 2.00000 84 -11.1785 2.00000 85 -11.1745 2.00000 86 -11.1729 2.00000 87 -11.1457 2.00000 88 -11.1434 2.00000 89 -11.0682 2.00000 90 -11.0667 2.00000 91 -11.0445 2.00000 92 -11.0432 2.00000 93 -11.0432 2.00000 94 -11.0413 2.00000 95 -9.5835 2.00000 96 -9.3814 2.00000 97 -9.3765 2.00000 98 -9.3642 2.00000 99 -9.3496 2.00000 100 -9.2467 2.00000 101 -9.1882 2.00000 102 -9.0405 2.00000 103 -9.0032 2.00000 104 -8.8920 2.00000 105 -8.8844 2.00000 106 -8.8766 2.00000 107 -8.3988 2.00000 108 -8.3514 2.00000 109 -8.1202 2.00000 110 -8.0571 2.00000 111 -7.9881 2.00000 112 -7.9567 2.00000 113 -7.9446 2.00000 114 -7.8925 2.00000 115 -7.8824 2.00000 116 -7.8819 2.00000 117 -7.8521 2.00000 118 -7.7469 2.00000 119 -7.6978 2.00000 120 -7.6920 2.00000 121 -7.6906 2.00000 122 -7.6855 2.00000 123 -7.5661 2.00000 124 -7.5258 2.00000 125 -7.2595 2.00000 126 -7.1300 2.00000 127 -6.9544 2.00000 128 -6.9527 2.00000 129 -6.8607 2.00000 130 -6.8112 2.00000 131 -6.7351 2.00000 132 -6.7176 2.00000 133 -6.6118 2.00000 134 -6.5919 2.00000 135 -6.5621 2.00000 136 -6.4402 2.00000 137 -6.3885 2.00000 138 -6.3668 2.00000 139 -6.3201 2.00000 140 -6.2890 2.00000 141 -6.2401 2.00000 142 -6.1834 2.00000 143 -6.1821 2.00000 144 -6.0928 2.00000 145 -5.9271 2.00000 146 -5.9193 2.00000 147 -5.7575 2.00000 148 -5.7218 2.00000 149 -5.6797 2.00000 150 -5.6658 2.00000 151 -5.3566 2.00000 152 -5.3019 2.00000 153 -5.3012 2.00000 154 -5.2672 2.00000 155 -4.9971 2.00000 156 -4.9316 2.00000 157 -4.8991 2.00000 158 -4.7531 2.00000 159 -4.7274 2.00000 160 -4.6136 2.00000 161 -4.6126 2.00000 162 -4.4509 2.00000 163 -4.4356 2.00000 164 -4.3133 2.00000 165 -4.2500 2.00000 166 -4.2118 2.00000 167 -4.1039 2.00000 168 -3.9750 2.00000 169 -3.9622 2.00000 170 -3.8605 2.00000 171 -3.7001 2.00000 172 -3.6928 2.00000 173 -3.5745 2.00000 174 -3.5518 2.00000 175 -3.4543 2.00000 176 -3.4504 2.00000 177 -3.4111 2.00000 178 -3.3979 2.00000 179 -3.3399 2.00000 180 -3.3362 2.00000 181 -3.3239 2.00000 182 -3.2298 2.00000 183 -3.1925 2.00000 184 -3.1812 2.00000 185 -3.1703 2.00000 186 -3.1328 2.00000 187 -3.0877 2.00000 188 -3.0326 2.00000 189 -3.0232 2.00000 190 -2.9965 2.00000 191 -2.9838 2.00000 192 -2.9681 2.00000 193 -2.9402 2.00000 194 -2.9017 2.00000 195 -2.8487 2.00000 196 -2.8124 2.00000 197 -2.7957 2.00000 198 -2.7777 2.00000 199 -2.7216 2.00000 200 -2.7049 2.00000 201 -2.7006 2.00000 202 -2.6444 2.00000 203 -2.6149 2.00000 204 -2.6146 2.00000 205 -2.5930 2.00000 206 -2.5371 2.00000 207 -2.4969 2.00000 208 -2.4710 2.00000 209 -2.4171 2.00000 210 -2.3877 2.00000 211 -2.3592 2.00000 212 -2.3506 2.00000 213 -2.2975 2.00000 214 -2.2794 2.00000 215 -2.2786 2.00000 216 -2.2717 2.00000 217 -2.2183 2.00000 218 -2.2019 2.00000 219 -2.1661 2.00000 220 -2.1329 2.00000 221 -2.1260 2.00000 222 -2.0901 2.00000 223 -2.0536 2.00000 224 -1.9880 2.00000 225 -1.9102 2.00000 226 -1.8916 2.00000 227 -1.8725 2.00000 228 -1.8723 2.00000 229 -1.7039 2.00000 230 -1.6480 2.00000 231 -1.6263 2.00000 232 -1.6076 2.00000 233 -1.5391 2.00000 234 -1.5384 2.00000 235 -1.5331 2.00000 236 -1.5280 2.00000 237 -1.5201 2.00000 238 -1.4699 2.00000 239 -1.3945 2.00000 240 -1.3526 2.00000 241 -1.3200 2.00000 242 -1.3154 2.00000 243 -1.2965 2.00000 244 -1.2430 2.00000 245 -1.2339 2.00000 246 -1.2152 2.00000 247 -1.1942 2.00000 248 -1.1466 2.00000 249 -1.1130 2.00000 250 -1.1097 2.00000 251 -1.0802 2.00000 252 -1.0750 2.00000 253 -1.0408 2.00000 254 -1.0303 2.00000 255 -1.0017 2.00000 256 -0.9677 2.00000 257 -0.9648 2.00000 258 -0.9547 2.00000 259 -0.9474 2.00000 260 -0.9179 2.00000 261 -0.8920 2.00000 262 -0.8851 2.00000 263 -0.8742 2.00000 264 -0.8444 2.00000 265 -0.8325 2.00000 266 -0.8134 2.00000 267 -0.7954 2.00000 268 -0.7718 2.00000 269 -0.7558 2.00000 270 -0.7309 2.00000 271 -0.7029 2.00000 272 -0.6876 2.00000 273 -0.6681 2.00000 274 -0.6446 2.00000 275 -0.5753 2.00000 276 -0.5557 2.00000 277 -0.5399 2.00000 278 -0.4992 2.00000 279 -0.4867 2.00000 280 -0.3727 2.00000 281 4.9967 0.00000 282 5.0312 0.00000 283 5.7393 0.00000 284 5.9540 0.00000 285 6.0873 0.00000 286 6.2182 0.00000 287 6.6281 0.00000 288 6.6483 0.00000 289 6.6670 0.00000 290 6.7361 0.00000 291 6.8521 0.00000 292 6.9449 0.00000 293 6.9490 0.00000 294 6.9731 0.00000 295 7.0513 0.00000 296 7.1319 0.00000 297 7.1975 0.00000 298 7.3006 0.00000 299 7.3027 0.00000 300 7.3777 0.00000 301 7.4423 0.00000 302 7.5610 0.00000 303 7.5770 0.00000 304 7.5776 0.00000 305 7.5874 0.00000 306 7.6546 0.00000 307 7.6734 0.00000 308 7.6905 0.00000 309 7.6942 0.00000 310 7.7266 0.00000 311 7.8606 0.00000 312 7.8838 0.00000 313 7.8881 0.00000 314 7.9324 0.00000 315 7.9826 0.00000 316 7.9921 0.00000 317 8.0346 0.00000 318 8.0562 0.00000 319 8.0675 0.00000 320 8.1654 0.00000 321 8.1732 0.00000 322 8.1911 0.00000 323 8.2198 0.00000 324 8.2494 0.00000 325 8.2870 0.00000 326 8.2915 0.00000 327 8.4020 0.00000 328 8.4561 0.00000 329 8.4597 0.00000 330 8.4602 0.00000 331 8.4827 0.00000 332 8.5186 0.00000 333 8.5324 0.00000 334 8.5390 0.00000 335 8.5531 0.00000 336 8.6080 0.00000 337 8.6601 0.00000 338 8.6823 0.00000 339 8.6860 0.00000 340 8.7673 0.00000 341 8.7674 0.00000 342 8.7971 0.00000 343 8.8143 0.00000 344 8.8314 0.00000 345 8.9352 0.00000 346 8.9832 0.00000 347 8.9901 0.00000 348 9.0013 0.00000 349 9.0327 0.00000 350 9.0727 0.00000 351 9.1182 0.00000 352 9.2251 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.8607 2.00000 2 -27.8607 2.00000 3 -27.6738 2.00000 4 -27.6738 2.00000 5 -27.6662 2.00000 6 -27.6662 2.00000 7 -27.5404 2.00000 8 -27.5404 2.00000 9 -23.2141 2.00000 10 -23.2074 2.00000 11 -23.1475 2.00000 12 -23.1436 2.00000 13 -22.8816 2.00000 14 -22.8741 2.00000 15 -22.8163 2.00000 16 -22.8124 2.00000 17 -21.1802 2.00000 18 -21.1746 2.00000 19 -21.0413 2.00000 20 -21.0397 2.00000 21 -20.4157 2.00000 22 -20.3431 2.00000 23 -20.2628 2.00000 24 -20.2048 2.00000 25 -20.0322 2.00000 26 -20.0320 2.00000 27 -19.9378 2.00000 28 -19.9378 2.00000 29 -19.9041 2.00000 30 -19.9037 2.00000 31 -19.8648 2.00000 32 -19.8623 2.00000 33 -19.8346 2.00000 34 -19.8343 2.00000 35 -19.7527 2.00000 36 -19.6624 2.00000 37 -19.6371 2.00000 38 -19.5541 2.00000 39 -19.5051 2.00000 40 -19.5011 2.00000 41 -19.4924 2.00000 42 -19.4923 2.00000 43 -19.1331 2.00000 44 -19.1289 2.00000 45 -19.1106 2.00000 46 -19.1038 2.00000 47 -18.8982 2.00000 48 -18.8966 2.00000 49 -18.8861 2.00000 50 -18.8848 2.00000 51 -18.6498 2.00000 52 -18.6247 2.00000 53 -18.6246 2.00000 54 -18.6053 2.00000 55 -18.6049 2.00000 56 -18.5551 2.00000 57 -18.5313 2.00000 58 -18.4621 2.00000 59 -18.4180 2.00000 60 -18.3188 2.00000 61 -18.3055 2.00000 62 -18.2321 2.00000 63 -13.3935 2.00000 64 -13.3933 2.00000 65 -13.0204 2.00000 66 -13.0195 2.00000 67 -12.9475 2.00000 68 -12.9470 2.00000 69 -12.8876 2.00000 70 -12.8870 2.00000 71 -11.3824 2.00000 72 -11.3816 2.00000 73 -11.3727 2.00000 74 -11.3716 2.00000 75 -11.3528 2.00000 76 -11.3522 2.00000 77 -11.2654 2.00000 78 -11.2651 2.00000 79 -11.2224 2.00000 80 -11.2224 2.00000 81 -11.1912 2.00000 82 -11.1912 2.00000 83 -11.1791 2.00000 84 -11.1790 2.00000 85 -11.1739 2.00000 86 -11.1738 2.00000 87 -11.1445 2.00000 88 -11.1445 2.00000 89 -11.0674 2.00000 90 -11.0674 2.00000 91 -11.0455 2.00000 92 -11.0447 2.00000 93 -11.0415 2.00000 94 -11.0411 2.00000 95 -9.5850 2.00000 96 -9.3844 2.00000 97 -9.3624 2.00000 98 -9.3621 2.00000 99 -9.3537 2.00000 100 -9.2538 2.00000 101 -9.1714 2.00000 102 -9.0621 2.00000 103 -9.0093 2.00000 104 -8.9027 2.00000 105 -8.8717 2.00000 106 -8.8664 2.00000 107 -8.3987 2.00000 108 -8.3502 2.00000 109 -8.1202 2.00000 110 -8.0571 2.00000 111 -7.9624 2.00000 112 -7.9567 2.00000 113 -7.9533 2.00000 114 -7.9433 2.00000 115 -7.8858 2.00000 116 -7.8805 2.00000 117 -7.7827 2.00000 118 -7.7719 2.00000 119 -7.7103 2.00000 120 -7.7043 2.00000 121 -7.6860 2.00000 122 -7.6837 2.00000 123 -7.5623 2.00000 124 -7.5193 2.00000 125 -7.2623 2.00000 126 -7.1358 2.00000 127 -6.9919 2.00000 128 -6.9606 2.00000 129 -6.8177 2.00000 130 -6.7622 2.00000 131 -6.7523 2.00000 132 -6.7254 2.00000 133 -6.6072 2.00000 134 -6.6016 2.00000 135 -6.5890 2.00000 136 -6.4407 2.00000 137 -6.3786 2.00000 138 -6.3660 2.00000 139 -6.3260 2.00000 140 -6.2541 2.00000 141 -6.2522 2.00000 142 -6.1983 2.00000 143 -6.1847 2.00000 144 -6.0938 2.00000 145 -5.9426 2.00000 146 -5.9082 2.00000 147 -5.7314 2.00000 148 -5.7177 2.00000 149 -5.6924 2.00000 150 -5.6628 2.00000 151 -5.3535 2.00000 152 -5.3180 2.00000 153 -5.3105 2.00000 154 -5.2599 2.00000 155 -4.9721 2.00000 156 -4.9691 2.00000 157 -4.8557 2.00000 158 -4.7947 2.00000 159 -4.7345 2.00000 160 -4.6107 2.00000 161 -4.5462 2.00000 162 -4.5008 2.00000 163 -4.4373 2.00000 164 -4.3166 2.00000 165 -4.2487 2.00000 166 -4.2142 2.00000 167 -4.1012 2.00000 168 -3.9739 2.00000 169 -3.9628 2.00000 170 -3.8755 2.00000 171 -3.7007 2.00000 172 -3.6870 2.00000 173 -3.6065 2.00000 174 -3.5098 2.00000 175 -3.4591 2.00000 176 -3.4534 2.00000 177 -3.3928 2.00000 178 -3.3810 2.00000 179 -3.3739 2.00000 180 -3.3267 2.00000 181 -3.3057 2.00000 182 -3.2560 2.00000 183 -3.2050 2.00000 184 -3.1599 2.00000 185 -3.1536 2.00000 186 -3.1434 2.00000 187 -3.0767 2.00000 188 -3.0543 2.00000 189 -3.0287 2.00000 190 -3.0251 2.00000 191 -3.0139 2.00000 192 -2.9515 2.00000 193 -2.8936 2.00000 194 -2.8630 2.00000 195 -2.8627 2.00000 196 -2.8221 2.00000 197 -2.8142 2.00000 198 -2.7557 2.00000 199 -2.7495 2.00000 200 -2.6848 2.00000 201 -2.6712 2.00000 202 -2.6470 2.00000 203 -2.6242 2.00000 204 -2.6176 2.00000 205 -2.6064 2.00000 206 -2.5572 2.00000 207 -2.4593 2.00000 208 -2.4308 2.00000 209 -2.4130 2.00000 210 -2.4129 2.00000 211 -2.3744 2.00000 212 -2.3497 2.00000 213 -2.3034 2.00000 214 -2.2960 2.00000 215 -2.2780 2.00000 216 -2.2468 2.00000 217 -2.2026 2.00000 218 -2.1978 2.00000 219 -2.1902 2.00000 220 -2.1514 2.00000 221 -2.1443 2.00000 222 -2.0832 2.00000 223 -2.0593 2.00000 224 -1.9862 2.00000 225 -1.9032 2.00000 226 -1.8925 2.00000 227 -1.8837 2.00000 228 -1.8751 2.00000 229 -1.7095 2.00000 230 -1.6304 2.00000 231 -1.6226 2.00000 232 -1.6164 2.00000 233 -1.5627 2.00000 234 -1.5340 2.00000 235 -1.5301 2.00000 236 -1.5272 2.00000 237 -1.5008 2.00000 238 -1.4742 2.00000 239 -1.3705 2.00000 240 -1.3701 2.00000 241 -1.3325 2.00000 242 -1.3160 2.00000 243 -1.2851 2.00000 244 -1.2553 2.00000 245 -1.2487 2.00000 246 -1.1993 2.00000 247 -1.1948 2.00000 248 -1.1258 2.00000 249 -1.1069 2.00000 250 -1.0945 2.00000 251 -1.0870 2.00000 252 -1.0758 2.00000 253 -1.0622 2.00000 254 -1.0541 2.00000 255 -0.9967 2.00000 256 -0.9714 2.00000 257 -0.9542 2.00000 258 -0.9419 2.00000 259 -0.9361 2.00000 260 -0.9195 2.00000 261 -0.8855 2.00000 262 -0.8779 2.00000 263 -0.8632 2.00000 264 -0.8499 2.00000 265 -0.8497 2.00000 266 -0.8236 2.00000 267 -0.7778 2.00000 268 -0.7658 2.00000 269 -0.7633 2.00000 270 -0.7283 2.00000 271 -0.7190 2.00000 272 -0.7032 2.00000 273 -0.6565 2.00000 274 -0.6483 2.00000 275 -0.5766 2.00000 276 -0.5601 2.00000 277 -0.5336 2.00000 278 -0.5266 2.00000 279 -0.4602 2.00000 280 -0.3798 2.00000 281 5.1193 0.00000 282 5.1729 0.00000 283 5.4786 0.00000 284 5.7447 0.00000 285 6.2334 0.00000 286 6.2957 0.00000 287 6.3651 0.00000 288 6.4539 0.00000 289 6.7121 0.00000 290 6.7224 0.00000 291 6.9226 0.00000 292 6.9939 0.00000 293 6.9985 0.00000 294 7.1130 0.00000 295 7.2393 0.00000 296 7.2429 0.00000 297 7.2495 0.00000 298 7.3389 0.00000 299 7.3771 0.00000 300 7.3772 0.00000 301 7.4266 0.00000 302 7.5060 0.00000 303 7.5201 0.00000 304 7.5451 0.00000 305 7.5963 0.00000 306 7.6197 0.00000 307 7.6811 0.00000 308 7.7184 0.00000 309 7.7375 0.00000 310 7.7534 0.00000 311 7.7842 0.00000 312 7.8213 0.00000 313 7.8862 0.00000 314 7.9095 0.00000 315 7.9510 0.00000 316 7.9522 0.00000 317 8.0110 0.00000 318 8.0555 0.00000 319 8.0779 0.00000 320 8.1073 0.00000 321 8.1534 0.00000 322 8.1963 0.00000 323 8.2448 0.00000 324 8.2568 0.00000 325 8.2740 0.00000 326 8.3401 0.00000 327 8.3723 0.00000 328 8.3882 0.00000 329 8.4105 0.00000 330 8.4435 0.00000 331 8.4644 0.00000 332 8.5118 0.00000 333 8.5153 0.00000 334 8.5695 0.00000 335 8.5798 0.00000 336 8.6177 0.00000 337 8.6481 0.00000 338 8.6674 0.00000 339 8.6980 0.00000 340 8.7225 0.00000 341 8.7872 0.00000 342 8.8213 0.00000 343 8.8623 0.00000 344 8.9040 0.00000 345 8.9217 0.00000 346 8.9476 0.00000 347 8.9567 0.00000 348 9.0143 0.00000 349 9.0760 0.00000 350 9.0830 0.00000 351 9.1076 0.00000 352 9.2145 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.8607 2.00000 2 -27.8607 2.00000 3 -27.6739 2.00000 4 -27.6738 2.00000 5 -27.6662 2.00000 6 -27.6661 2.00000 7 -27.5404 2.00000 8 -27.5404 2.00000 9 -23.2130 2.00000 10 -23.2085 2.00000 11 -23.1487 2.00000 12 -23.1424 2.00000 13 -22.8823 2.00000 14 -22.8734 2.00000 15 -22.8157 2.00000 16 -22.8131 2.00000 17 -21.1801 2.00000 18 -21.1746 2.00000 19 -21.0413 2.00000 20 -21.0396 2.00000 21 -20.4157 2.00000 22 -20.3431 2.00000 23 -20.2630 2.00000 24 -20.2048 2.00000 25 -20.0331 2.00000 26 -20.0311 2.00000 27 -19.9389 2.00000 28 -19.9367 2.00000 29 -19.9060 2.00000 30 -19.9023 2.00000 31 -19.8652 2.00000 32 -19.8617 2.00000 33 -19.8348 2.00000 34 -19.8337 2.00000 35 -19.7524 2.00000 36 -19.6628 2.00000 37 -19.6383 2.00000 38 -19.5525 2.00000 39 -19.5015 2.00000 40 -19.5008 2.00000 41 -19.4994 2.00000 42 -19.4901 2.00000 43 -19.1317 2.00000 44 -19.1303 2.00000 45 -19.1107 2.00000 46 -19.1038 2.00000 47 -18.8985 2.00000 48 -18.8954 2.00000 49 -18.8878 2.00000 50 -18.8840 2.00000 51 -18.6500 2.00000 52 -18.6250 2.00000 53 -18.6243 2.00000 54 -18.6052 2.00000 55 -18.6052 2.00000 56 -18.5548 2.00000 57 -18.5311 2.00000 58 -18.4624 2.00000 59 -18.4181 2.00000 60 -18.3187 2.00000 61 -18.3053 2.00000 62 -18.2323 2.00000 63 -13.3939 2.00000 64 -13.3929 2.00000 65 -13.0217 2.00000 66 -13.0182 2.00000 67 -12.9476 2.00000 68 -12.9467 2.00000 69 -12.8897 2.00000 70 -12.8849 2.00000 71 -11.3822 2.00000 72 -11.3816 2.00000 73 -11.3749 2.00000 74 -11.3697 2.00000 75 -11.3527 2.00000 76 -11.3524 2.00000 77 -11.2681 2.00000 78 -11.2617 2.00000 79 -11.2248 2.00000 80 -11.2206 2.00000 81 -11.1922 2.00000 82 -11.1906 2.00000 83 -11.1794 2.00000 84 -11.1789 2.00000 85 -11.1742 2.00000 86 -11.1731 2.00000 87 -11.1455 2.00000 88 -11.1439 2.00000 89 -11.0683 2.00000 90 -11.0667 2.00000 91 -11.0447 2.00000 92 -11.0444 2.00000 93 -11.0435 2.00000 94 -11.0404 2.00000 95 -9.5868 2.00000 96 -9.3771 2.00000 97 -9.3690 2.00000 98 -9.3637 2.00000 99 -9.3405 2.00000 100 -9.2281 2.00000 101 -9.2111 2.00000 102 -9.0517 2.00000 103 -9.0217 2.00000 104 -8.8852 2.00000 105 -8.8752 2.00000 106 -8.8743 2.00000 107 -8.3973 2.00000 108 -8.3472 2.00000 109 -8.1214 2.00000 110 -8.0608 2.00000 111 -7.9937 2.00000 112 -7.9540 2.00000 113 -7.9497 2.00000 114 -7.9040 2.00000 115 -7.8847 2.00000 116 -7.8684 2.00000 117 -7.8264 2.00000 118 -7.7348 2.00000 119 -7.7084 2.00000 120 -7.7051 2.00000 121 -7.7028 2.00000 122 -7.6999 2.00000 123 -7.5609 2.00000 124 -7.5149 2.00000 125 -7.2517 2.00000 126 -7.1422 2.00000 127 -6.9914 2.00000 128 -6.9207 2.00000 129 -6.8764 2.00000 130 -6.8011 2.00000 131 -6.7149 2.00000 132 -6.6569 2.00000 133 -6.6500 2.00000 134 -6.6173 2.00000 135 -6.5851 2.00000 136 -6.4488 2.00000 137 -6.3798 2.00000 138 -6.3422 2.00000 139 -6.3268 2.00000 140 -6.2569 2.00000 141 -6.2399 2.00000 142 -6.2362 2.00000 143 -6.1654 2.00000 144 -6.0921 2.00000 145 -5.9639 2.00000 146 -5.8816 2.00000 147 -5.7179 2.00000 148 -5.7155 2.00000 149 -5.7058 2.00000 150 -5.6593 2.00000 151 -5.3595 2.00000 152 -5.3539 2.00000 153 -5.2857 2.00000 154 -5.2462 2.00000 155 -4.9887 2.00000 156 -4.9572 2.00000 157 -4.8518 2.00000 158 -4.7966 2.00000 159 -4.7496 2.00000 160 -4.6022 2.00000 161 -4.5144 2.00000 162 -4.4990 2.00000 163 -4.4660 2.00000 164 -4.3366 2.00000 165 -4.2541 2.00000 166 -4.2024 2.00000 167 -4.1099 2.00000 168 -3.9672 2.00000 169 -3.9556 2.00000 170 -3.8650 2.00000 171 -3.7344 2.00000 172 -3.7015 2.00000 173 -3.5444 2.00000 174 -3.5387 2.00000 175 -3.4635 2.00000 176 -3.4512 2.00000 177 -3.4176 2.00000 178 -3.3996 2.00000 179 -3.3593 2.00000 180 -3.3278 2.00000 181 -3.2967 2.00000 182 -3.2129 2.00000 183 -3.2072 2.00000 184 -3.1761 2.00000 185 -3.1263 2.00000 186 -3.1081 2.00000 187 -3.0565 2.00000 188 -3.0308 2.00000 189 -3.0147 2.00000 190 -3.0136 2.00000 191 -3.0049 2.00000 192 -2.9862 2.00000 193 -2.9746 2.00000 194 -2.9204 2.00000 195 -2.8641 2.00000 196 -2.8109 2.00000 197 -2.8014 2.00000 198 -2.7224 2.00000 199 -2.7201 2.00000 200 -2.6982 2.00000 201 -2.6559 2.00000 202 -2.6518 2.00000 203 -2.6310 2.00000 204 -2.6265 2.00000 205 -2.6077 2.00000 206 -2.5668 2.00000 207 -2.4645 2.00000 208 -2.4593 2.00000 209 -2.4073 2.00000 210 -2.3996 2.00000 211 -2.3700 2.00000 212 -2.3537 2.00000 213 -2.3462 2.00000 214 -2.2669 2.00000 215 -2.2578 2.00000 216 -2.2522 2.00000 217 -2.2097 2.00000 218 -2.2076 2.00000 219 -2.1818 2.00000 220 -2.1413 2.00000 221 -2.1368 2.00000 222 -2.0885 2.00000 223 -2.0540 2.00000 224 -1.9773 2.00000 225 -1.9141 2.00000 226 -1.9033 2.00000 227 -1.8780 2.00000 228 -1.8702 2.00000 229 -1.7149 2.00000 230 -1.6336 2.00000 231 -1.6192 2.00000 232 -1.6076 2.00000 233 -1.5509 2.00000 234 -1.5477 2.00000 235 -1.5278 2.00000 236 -1.5235 2.00000 237 -1.5163 2.00000 238 -1.4616 2.00000 239 -1.4017 2.00000 240 -1.3676 2.00000 241 -1.3320 2.00000 242 -1.3192 2.00000 243 -1.3190 2.00000 244 -1.2727 2.00000 245 -1.2075 2.00000 246 -1.1937 2.00000 247 -1.1569 2.00000 248 -1.1233 2.00000 249 -1.1119 2.00000 250 -1.1025 2.00000 251 -1.0892 2.00000 252 -1.0794 2.00000 253 -1.0772 2.00000 254 -1.0730 2.00000 255 -0.9845 2.00000 256 -0.9740 2.00000 257 -0.9507 2.00000 258 -0.9318 2.00000 259 -0.9231 2.00000 260 -0.9210 2.00000 261 -0.8847 2.00000 262 -0.8756 2.00000 263 -0.8569 2.00000 264 -0.8456 2.00000 265 -0.8340 2.00000 266 -0.8328 2.00000 267 -0.7659 2.00000 268 -0.7627 2.00000 269 -0.7593 2.00000 270 -0.7516 2.00000 271 -0.7303 2.00000 272 -0.7074 2.00000 273 -0.6612 2.00000 274 -0.6422 2.00000 275 -0.5700 2.00000 276 -0.5547 2.00000 277 -0.5490 2.00000 278 -0.5165 2.00000 279 -0.4933 2.00000 280 -0.3585 2.00000 281 5.1680 0.00000 282 5.2366 0.00000 283 5.6192 0.00000 284 5.7143 0.00000 285 5.8804 0.00000 286 6.0617 0.00000 287 6.3668 0.00000 288 6.5384 0.00000 289 6.6779 0.00000 290 6.7927 0.00000 291 6.9933 0.00000 292 7.0031 0.00000 293 7.1627 0.00000 294 7.1661 0.00000 295 7.2456 0.00000 296 7.3017 0.00000 297 7.3092 0.00000 298 7.3150 0.00000 299 7.3821 0.00000 300 7.3921 0.00000 301 7.4700 0.00000 302 7.5449 0.00000 303 7.5482 0.00000 304 7.5509 0.00000 305 7.5668 0.00000 306 7.5853 0.00000 307 7.6195 0.00000 308 7.6744 0.00000 309 7.7377 0.00000 310 7.7955 0.00000 311 7.8228 0.00000 312 7.8484 0.00000 313 7.8989 0.00000 314 7.9443 0.00000 315 7.9656 0.00000 316 7.9732 0.00000 317 7.9963 0.00000 318 8.0213 0.00000 319 8.0463 0.00000 320 8.0866 0.00000 321 8.0888 0.00000 322 8.0938 0.00000 323 8.1486 0.00000 324 8.2120 0.00000 325 8.3117 0.00000 326 8.3300 0.00000 327 8.3303 0.00000 328 8.3781 0.00000 329 8.4452 0.00000 330 8.4508 0.00000 331 8.5141 0.00000 332 8.5300 0.00000 333 8.5545 0.00000 334 8.6035 0.00000 335 8.6103 0.00000 336 8.6227 0.00000 337 8.6417 0.00000 338 8.6455 0.00000 339 8.6997 0.00000 340 8.7130 0.00000 341 8.7456 0.00000 342 8.7519 0.00000 343 8.8407 0.00000 344 8.9287 0.00000 345 8.9518 0.00000 346 8.9635 0.00000 347 8.9887 0.00000 348 9.0600 0.00000 349 9.0701 0.00000 350 9.0756 0.00000 351 9.1676 0.00000 352 9.1833 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.728 0.179 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.179 -2.179 -0.000 -0.001 -0.004 -0.000 -0.001 -0.004 -0.000 -0.000 -16.693 0.000 -0.000 -16.448 0.000 -0.000 -0.000 -0.001 0.000 -16.696 0.000 0.000 -16.452 0.000 -0.002 -0.004 -0.000 0.000 -16.692 -0.000 0.000 -16.448 -0.000 -0.000 -16.448 0.000 -0.000 -16.200 0.000 -0.000 -0.000 -0.001 0.000 -16.452 0.000 0.000 -16.203 0.000 -0.002 -0.004 -0.000 0.000 -16.448 -0.000 0.000 -16.199 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.002 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.000 0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 0.000 0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.006 -0.058 0.000 0.006 0.059 0.000 0.000 0.001 -0.000 -0.000 -0.006 0.225 0.000 0.057 0.145 0.000 -0.052 -0.109 0.000 0.000 -0.002 -0.003 0.002 0.000 0.000 3.390 0.000 0.000 -1.367 0.000 0.000 0.050 0.004 0.000 0.000 0.000 -0.006 0.057 0.000 3.153 -0.098 0.000 -1.175 0.095 0.000 0.000 0.034 -0.003 -0.011 -0.058 0.145 0.000 -0.098 3.455 0.000 0.095 -1.426 0.000 0.000 -0.038 -0.023 0.019 0.000 0.000 -1.367 0.000 0.000 1.355 0.000 0.000 -0.039 -0.005 0.000 0.000 0.000 0.006 -0.052 0.000 -1.175 0.095 0.000 1.206 -0.093 0.000 0.000 -0.029 0.007 0.010 0.059 -0.109 0.000 0.095 -1.426 0.000 -0.093 1.408 0.000 0.000 0.030 0.020 -0.013 0.000 0.000 0.050 0.000 0.000 -0.039 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.004 0.000 0.000 -0.005 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.002 0.000 0.034 -0.038 0.000 -0.029 0.030 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.003 0.000 -0.003 -0.023 0.000 0.007 0.020 0.000 0.000 0.002 0.003 -0.001 -0.000 0.002 0.000 -0.011 0.019 0.000 0.010 -0.013 0.000 0.000 -0.002 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2954929 Edisp (eV): -12.14720 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1144.41756 1144.41756 1144.41756 Ewald -5330.63346 -7722.56913 -8000.07663 0.00000 -0.00000 120.50012 Hartree 5608.44043 4137.75600 4209.75765 -0.00001 -0.00002 116.22950 E(xc) -2508.91152 -2513.46187 -2515.29219 0.00019 0.00000 0.46610 Local -8428.77313 -4800.14801 -4665.60832 0.00177 0.00003 -251.81924 n-local -696.11339 -707.13115 -705.07926 -0.01264 -0.00015 3.54315 augment 150.50435 165.22646 169.03474 -0.00121 -0.00003 1.45532 Kinetic 10072.78561 10319.98394 10385.12196 0.06640 0.00551 2.38698 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.14766 -13.60510 -14.01624 -0.00000 0.00000 0.06783 ------------------------------------------------------------------------------------- Total -1.43119 10.46868 8.25928 0.00000 0.00000 -7.17024 in kB -1.51974 11.11634 8.77026 0.00000 0.00000 -7.61383 external pressure = 6.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1508.83 direct lattice vectors reciprocal lattice vectors 19.649203428 0.000000000 0.054768907 0.050880960 -0.061646338 0.004193313 9.824601714 8.110781880 0.027384454 0.000000000 0.123292676 0.000000000 -0.780072946 0.000000000 9.465274448 -0.000294412 0.000000000 0.105625076 length of vectors 19.649279758 12.740028707 9.497364591 0.080042032 0.123292676 0.105625487 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.146E+03 -.212E-05 0.501E+02 0.144E+03 0.186E-10 -.503E+02 0.148E+01 -.678E-20 0.197E+00 -.103E-01 0.180E-05 -.989E-03 0.146E+03 0.212E-05 -.501E+02 -.144E+03 -.114E-10 0.503E+02 -.148E+01 0.678E-20 -.197E+00 0.103E-01 -.180E-05 0.989E-03 -.155E+03 0.238E-05 0.524E+02 0.154E+03 0.325E-11 -.525E+02 0.146E+01 0.000E+00 0.466E-01 0.953E-02 -.166E-05 0.245E-02 0.155E+03 -.238E-05 -.524E+02 -.154E+03 -.492E-11 0.525E+02 -.146E+01 0.000E+00 -.466E-01 -.953E-02 0.166E-05 -.245E-02 -.422E+02 -.885E+02 -.498E+02 0.417E+02 0.876E+02 0.502E+02 0.486E+00 0.860E+00 -.399E+00 -.545E-03 -.578E-02 -.427E-02 0.422E+02 -.885E+02 0.498E+02 -.417E+02 0.876E+02 -.502E+02 -.486E+00 0.860E+00 0.399E+00 0.544E-03 -.578E-02 0.427E-02 0.422E+02 0.885E+02 0.498E+02 -.417E+02 -.876E+02 -.502E+02 -.486E+00 -.860E+00 0.399E+00 0.545E-03 0.578E-02 0.427E-02 -.422E+02 0.885E+02 -.498E+02 0.417E+02 -.876E+02 0.502E+02 0.486E+00 -.860E+00 -.399E+00 -.544E-03 0.578E-02 -.427E-02 0.156E-12 0.189E-13 -.297E-11 0.292E-12 0.314E-12 -.149E-13 -.827E-24 0.000E+00 0.000E+00 0.111E-12 0.463E-13 -.804E-13 0.607E-14 0.427E-13 -.583E-14 0.244E-12 -.289E-12 -.914E-13 0.124E-23 0.000E+00 0.000E+00 -.271E-12 -.125E-12 0.263E-13 -.463E-13 -.160E-13 -.250E-13 0.431E-13 0.356E-13 0.167E-15 -.496E-23 0.000E+00 -.662E-23 0.895E-13 0.205E-12 0.810E-13 -.727E-12 -.879E-13 0.219E-11 -.238E-11 -.383E-11 -.435E-11 0.569E-23 0.000E+00 0.000E+00 -.101E-12 -.126E-12 0.151E-12 0.282E+00 0.363E+01 -.458E+01 -.328E+00 -.318E+01 0.407E+01 0.113E-01 -.531E+00 0.479E+00 -.131E-03 0.208E-02 0.110E-02 -.282E+00 0.363E+01 0.458E+01 0.328E+00 -.318E+01 -.407E+01 -.113E-01 -.531E+00 -.479E+00 0.131E-03 0.208E-02 -.110E-02 -.282E+00 -.363E+01 0.458E+01 0.328E+00 0.318E+01 -.407E+01 -.113E-01 0.531E+00 -.479E+00 0.131E-03 -.208E-02 -.110E-02 0.282E+00 -.363E+01 -.458E+01 -.328E+00 0.318E+01 0.407E+01 0.113E-01 0.531E+00 0.479E+00 -.131E-03 -.208E-02 0.110E-02 -.490E+02 -.104E+02 -.506E+01 0.478E+02 0.940E+01 0.447E+01 0.159E+01 0.394E+01 0.202E+01 0.120E-02 -.147E-02 0.196E-02 0.490E+02 -.104E+02 0.506E+01 -.478E+02 0.940E+01 -.447E+01 -.159E+01 0.394E+01 -.202E+01 -.120E-02 -.147E-02 -.196E-02 0.490E+02 0.104E+02 0.506E+01 -.478E+02 -.940E+01 -.447E+01 -.159E+01 -.394E+01 -.202E+01 -.120E-02 0.147E-02 -.196E-02 -.490E+02 0.104E+02 -.506E+01 0.478E+02 -.940E+01 0.447E+01 0.159E+01 -.394E+01 0.202E+01 0.120E-02 0.147E-02 0.196E-02 0.557E+02 0.104E+02 0.108E+02 -.577E+02 -.990E+01 -.995E+01 0.152E+01 -.290E+01 -.174E+01 -.393E-02 0.102E-01 -.204E-02 -.557E+02 0.104E+02 -.108E+02 0.577E+02 -.990E+01 0.995E+01 -.152E+01 -.290E+01 0.174E+01 0.393E-02 0.102E-01 0.204E-02 -.557E+02 -.104E+02 -.108E+02 0.577E+02 0.990E+01 0.995E+01 -.152E+01 0.290E+01 0.174E+01 0.393E-02 -.102E-01 0.204E-02 0.557E+02 -.104E+02 0.108E+02 -.577E+02 0.990E+01 -.995E+01 0.152E+01 0.290E+01 -.174E+01 -.393E-02 -.102E-01 -.204E-02 0.833E+01 -.294E-06 -.568E+02 -.864E+01 0.465E-12 0.570E+02 0.274E+00 -.136E-19 -.219E+00 0.638E-02 -.133E-05 0.599E-03 -.833E+01 0.294E-06 0.568E+02 0.864E+01 -.110E-11 -.570E+02 -.274E+00 0.136E-19 0.219E+00 -.638E-02 0.133E-05 -.599E-03 -.426E+01 0.462E-05 0.837E+02 0.428E+01 -.224E-11 -.841E+02 -.105E+00 0.000E+00 0.358E+00 0.668E-02 -.926E-06 0.236E-04 0.426E+01 -.462E-05 -.837E+02 -.428E+01 0.225E-11 0.841E+02 0.105E+00 0.000E+00 -.358E+00 -.668E-02 0.926E-06 -.236E-04 0.882E+01 -.780E+02 0.240E+02 -.884E+01 0.783E+02 -.244E+02 -.691E-01 -.199E+00 0.452E+00 -.204E-02 -.736E-02 0.164E-02 -.882E+01 -.780E+02 -.240E+02 0.884E+01 0.783E+02 0.244E+02 0.691E-01 -.199E+00 -.452E+00 0.203E-02 -.736E-02 -.164E-02 -.882E+01 0.780E+02 -.240E+02 0.884E+01 -.783E+02 0.244E+02 0.691E-01 0.199E+00 -.452E+00 0.204E-02 0.736E-02 -.164E-02 0.882E+01 0.780E+02 0.240E+02 -.884E+01 -.783E+02 -.244E+02 -.691E-01 0.199E+00 0.452E+00 -.203E-02 0.736E-02 0.164E-02 0.131E+02 -.181E+03 0.120E+03 -.240E+02 0.216E+03 -.144E+03 0.110E+02 -.343E+02 0.242E+02 0.231E-02 0.657E-02 -.952E-03 -.131E+02 -.181E+03 -.120E+03 0.240E+02 0.216E+03 0.144E+03 -.110E+02 -.343E+02 -.242E+02 -.231E-02 0.657E-02 0.952E-03 -.131E+02 0.181E+03 -.120E+03 0.240E+02 -.216E+03 0.144E+03 -.110E+02 0.343E+02 -.242E+02 -.231E-02 -.657E-02 0.952E-03 0.131E+02 0.181E+03 0.120E+03 -.240E+02 -.216E+03 -.144E+03 0.110E+02 0.343E+02 0.242E+02 0.231E-02 -.657E-02 -.952E-03 0.122E+02 0.189E+03 0.127E+03 -.226E+02 -.224E+03 -.155E+03 0.103E+02 0.342E+02 0.274E+02 0.126E-02 0.379E-02 0.304E-02 -.122E+02 0.189E+03 -.127E+03 0.226E+02 -.224E+03 0.155E+03 -.103E+02 0.342E+02 -.274E+02 -.126E-02 0.380E-02 -.304E-02 -.122E+02 -.189E+03 -.127E+03 0.226E+02 0.224E+03 0.155E+03 -.103E+02 -.342E+02 -.274E+02 -.126E-02 -.379E-02 -.304E-02 0.122E+02 -.189E+03 0.127E+03 -.226E+02 0.224E+03 -.155E+03 0.103E+02 -.342E+02 0.274E+02 0.126E-02 -.380E-02 0.304E-02 0.246E+02 0.239E+02 -.200E+03 -.348E+02 -.275E+02 0.237E+03 0.107E+02 0.367E+01 -.385E+02 0.190E-02 -.269E-02 -.439E-02 -.246E+02 0.239E+02 0.200E+03 0.348E+02 -.275E+02 -.237E+03 -.107E+02 0.367E+01 0.385E+02 -.190E-02 -.269E-02 0.439E-02 -.246E+02 -.239E+02 0.200E+03 0.348E+02 0.275E+02 -.237E+03 -.107E+02 -.367E+01 0.385E+02 -.190E-02 0.269E-02 0.439E-02 0.246E+02 -.239E+02 -.200E+03 -.348E+02 0.275E+02 0.237E+03 0.107E+02 -.367E+01 -.385E+02 0.190E-02 0.269E-02 -.439E-02 -.106E+02 -.182E+03 0.737E+02 0.491E+01 0.214E+03 -.865E+02 0.655E+01 -.340E+02 0.133E+02 -.397E-03 -.846E-02 0.543E-03 0.106E+02 -.182E+03 -.737E+02 -.491E+01 0.214E+03 0.865E+02 -.655E+01 -.340E+02 -.133E+02 0.397E-03 -.846E-02 -.543E-03 0.106E+02 0.182E+03 -.737E+02 -.491E+01 -.214E+03 0.865E+02 -.655E+01 0.340E+02 -.133E+02 0.397E-03 0.846E-02 -.543E-03 -.106E+02 0.182E+03 0.737E+02 0.491E+01 -.214E+03 -.865E+02 0.655E+01 0.340E+02 0.133E+02 -.397E-03 0.846E-02 0.543E-03 -.317E+01 0.174E+03 0.909E+02 -.402E+01 -.204E+03 -.106E+03 0.806E+01 0.324E+02 0.151E+02 0.310E-02 0.132E-01 0.214E-02 0.317E+01 0.174E+03 -.909E+02 0.402E+01 -.204E+03 0.106E+03 -.806E+01 0.324E+02 -.151E+02 -.311E-02 0.132E-01 -.214E-02 0.317E+01 -.174E+03 -.909E+02 0.402E+01 0.204E+03 0.106E+03 -.806E+01 -.324E+02 -.151E+02 -.310E-02 -.132E-01 -.214E-02 -.317E+01 -.174E+03 0.909E+02 -.402E+01 0.204E+03 -.106E+03 0.806E+01 -.324E+02 0.151E+02 0.311E-02 -.132E-01 0.214E-02 0.135E+02 -.146E+02 -.207E+03 -.237E+02 0.170E+02 0.242E+03 0.106E+02 -.241E+01 -.365E+02 0.374E-02 0.116E-01 0.105E-02 -.135E+02 -.146E+02 0.207E+03 0.237E+02 0.170E+02 -.242E+03 -.106E+02 -.241E+01 0.365E+02 -.374E-02 0.116E-01 -.105E-02 -.135E+02 0.146E+02 0.207E+03 0.237E+02 -.170E+02 -.242E+03 -.106E+02 0.241E+01 0.365E+02 -.374E-02 -.116E-01 -.105E-02 0.135E+02 0.146E+02 -.207E+03 -.237E+02 -.170E+02 0.242E+03 0.106E+02 0.241E+01 -.365E+02 0.374E-02 -.116E-01 0.105E-02 -.233E+03 -.494E+02 -.118E+02 0.271E+03 0.568E+02 0.160E+02 -.386E+02 -.741E+01 -.437E+01 -.271E-02 -.740E-02 -.229E-03 0.233E+03 -.494E+02 0.118E+02 -.271E+03 0.568E+02 -.160E+02 0.386E+02 -.741E+01 0.437E+01 0.271E-02 -.740E-02 0.229E-03 0.233E+03 0.494E+02 0.118E+02 -.271E+03 -.568E+02 -.160E+02 0.386E+02 0.741E+01 0.437E+01 0.271E-02 0.740E-02 0.229E-03 -.233E+03 0.494E+02 -.118E+02 0.271E+03 -.568E+02 0.160E+02 -.386E+02 0.741E+01 -.437E+01 -.271E-02 0.740E-02 -.229E-03 -.265E+03 0.207E+02 -.808E+01 0.309E+03 -.225E+02 0.103E+02 -.451E+02 0.194E+01 -.236E+01 0.285E-02 0.111E-01 0.147E-02 0.265E+03 0.207E+02 0.808E+01 -.309E+03 -.225E+02 -.103E+02 0.451E+02 0.194E+01 0.236E+01 -.285E-02 0.111E-01 -.147E-02 0.265E+03 -.207E+02 0.808E+01 -.309E+03 0.225E+02 -.103E+02 0.451E+02 -.194E+01 0.236E+01 -.285E-02 -.111E-01 -.147E-02 -.265E+03 -.207E+02 -.808E+01 0.309E+03 0.225E+02 0.103E+02 -.451E+02 -.194E+01 -.236E+01 0.285E-02 -.111E-01 0.147E-02 -.352E+02 -.861E-05 -.981E+02 0.255E+02 0.520E-11 0.598E+02 0.116E+02 0.271E-19 0.361E+02 0.364E-02 -.105E-06 -.467E-02 0.352E+02 0.861E-05 0.981E+02 -.255E+02 -.511E-11 -.598E+02 -.116E+02 -.271E-19 -.361E+02 -.364E-02 0.105E-06 0.467E-02 0.113E+02 -.136E-05 -.685E+02 -.147E+02 -.257E-11 0.263E+02 0.712E+01 0.271E-19 0.379E+02 -.401E-03 0.518E-07 -.119E-01 -.113E+02 0.136E-05 0.685E+02 0.147E+02 0.430E-11 -.263E+02 -.712E+01 -.271E-19 -.379E+02 0.401E-03 -.518E-07 0.119E-01 0.183E+02 0.489E+02 0.422E+01 -.188E+02 -.127E+02 -.132E+02 0.220E+01 -.344E+02 0.976E+01 0.492E-02 0.150E-01 -.204E-02 -.183E+02 0.489E+02 -.422E+01 0.188E+02 -.127E+02 0.132E+02 -.220E+01 -.344E+02 -.976E+01 -.492E-02 0.150E-01 0.204E-02 -.183E+02 -.489E+02 -.422E+01 0.188E+02 0.127E+02 0.132E+02 -.220E+01 0.344E+02 -.976E+01 -.492E-02 -.150E-01 0.204E-02 0.183E+02 -.489E+02 0.422E+01 -.188E+02 0.127E+02 -.132E+02 0.220E+01 0.344E+02 0.976E+01 0.492E-02 -.150E-01 -.204E-02 -.196E+02 -.783E+02 0.100E+03 0.634E+01 0.474E+02 -.125E+03 0.157E+02 0.278E+02 0.232E+02 0.247E-02 -.744E-02 0.228E-02 0.196E+02 -.783E+02 -.100E+03 -.634E+01 0.474E+02 0.125E+03 -.157E+02 0.278E+02 -.232E+02 -.247E-02 -.744E-02 -.228E-02 0.196E+02 0.783E+02 -.100E+03 -.634E+01 -.474E+02 0.125E+03 -.157E+02 -.278E+02 -.232E+02 -.247E-02 0.744E-02 -.228E-02 -.196E+02 0.783E+02 0.100E+03 0.634E+01 -.474E+02 -.125E+03 0.157E+02 -.278E+02 0.232E+02 0.247E-02 0.744E-02 0.228E-02 -.240E+02 0.514E+02 0.115E+03 0.170E+02 -.128E+02 -.138E+03 0.820E+01 -.349E+02 0.219E+02 0.416E-03 0.220E-01 -.342E-02 0.240E+02 0.514E+02 -.115E+03 -.170E+02 -.128E+02 0.138E+03 -.820E+01 -.349E+02 -.219E+02 -.418E-03 0.220E-01 0.342E-02 0.240E+02 -.514E+02 -.115E+03 -.170E+02 0.128E+02 0.138E+03 -.820E+01 0.349E+02 -.219E+02 -.416E-03 -.220E-01 0.342E-02 -.240E+02 -.514E+02 0.115E+03 0.170E+02 0.128E+02 -.138E+03 0.820E+01 0.349E+02 0.219E+02 0.418E-03 -.220E-01 -.342E-02 -.220E+02 0.463E+02 -.346E+02 0.447E+02 -.270E+02 0.510E+02 -.216E+02 -.192E+02 -.157E+02 0.371E-02 0.922E-02 0.288E-02 0.220E+02 0.463E+02 0.346E+02 -.447E+02 -.270E+02 -.510E+02 0.216E+02 -.192E+02 0.157E+02 -.371E-02 0.922E-02 -.288E-02 0.220E+02 -.463E+02 0.346E+02 -.447E+02 0.270E+02 -.510E+02 0.216E+02 0.192E+02 0.157E+02 -.371E-02 -.922E-02 -.288E-02 -.220E+02 -.463E+02 -.346E+02 0.447E+02 0.270E+02 0.510E+02 -.216E+02 0.192E+02 -.157E+02 0.371E-02 -.922E-02 0.288E-02 0.708E+01 -.337E-05 -.453E+02 -.350E+02 0.350E-11 0.228E+02 0.280E+02 0.000E+00 0.214E+02 0.109E-02 0.981E-06 -.754E-04 -.708E+01 0.337E-05 0.453E+02 0.350E+02 -.222E-11 -.228E+02 -.280E+02 0.000E+00 -.214E+02 -.109E-02 -.981E-06 0.754E-04 -.781E+02 -.658E-05 -.334E+02 0.851E+02 0.320E-12 0.346E+02 -.755E+01 0.000E+00 -.875E+00 0.432E-03 -.782E-07 -.326E-03 0.781E+02 0.658E-05 0.334E+02 -.851E+02 -.631E-12 -.346E+02 0.755E+01 0.000E+00 0.875E+00 -.432E-03 0.782E-07 0.326E-03 0.371E+02 -.233E-05 -.896E+02 -.434E+02 0.111E-11 0.100E+03 0.541E+01 0.000E+00 -.816E+01 0.366E-03 0.272E-07 -.399E-03 -.371E+02 0.233E-05 0.896E+02 0.434E+02 -.153E-11 -.100E+03 -.541E+01 0.000E+00 0.816E+01 -.366E-03 -.272E-07 0.399E-03 -.555E+02 -.554E-05 -.237E+02 0.613E+02 0.160E-12 0.254E+02 -.640E+01 0.000E+00 -.140E+01 -.192E-02 0.812E-07 -.165E-02 0.555E+02 0.554E-05 0.237E+02 -.613E+02 0.100E-12 -.254E+02 0.640E+01 0.000E+00 0.140E+01 0.192E-02 -.812E-07 0.165E-02 0.507E+02 0.710E-06 -.936E+02 -.594E+02 -.316E-12 0.107E+03 0.596E+01 0.000E+00 -.932E+01 0.373E-03 -.100E-07 -.209E-02 -.507E+02 -.710E-06 0.936E+02 0.594E+02 0.589E-12 -.107E+03 -.596E+01 0.000E+00 0.932E+01 -.373E-03 0.100E-07 0.209E-02 -.386E+02 0.301E+02 -.450E+02 0.430E+02 -.321E+02 0.496E+02 -.457E+01 0.214E+01 -.475E+01 0.328E-03 0.216E-02 -.731E-03 0.386E+02 0.301E+02 0.450E+02 -.430E+02 -.321E+02 -.496E+02 0.457E+01 0.214E+01 0.475E+01 -.328E-03 0.216E-02 0.731E-03 0.386E+02 -.301E+02 0.450E+02 -.430E+02 0.321E+02 -.496E+02 0.457E+01 -.214E+01 0.475E+01 -.328E-03 -.216E-02 0.731E-03 -.386E+02 -.301E+02 -.450E+02 0.430E+02 0.321E+02 0.496E+02 -.457E+01 -.214E+01 -.475E+01 0.328E-03 -.216E-02 -.731E-03 0.481E+02 0.692E+02 0.197E+02 -.551E+02 -.782E+02 -.222E+02 0.559E+01 0.719E+01 0.195E+01 0.127E-02 0.340E-02 -.193E-03 -.481E+02 0.692E+02 -.197E+02 0.551E+02 -.782E+02 0.222E+02 -.559E+01 0.719E+01 -.195E+01 -.127E-02 0.340E-02 0.194E-03 -.481E+02 -.692E+02 -.197E+02 0.551E+02 0.782E+02 0.222E+02 -.559E+01 -.719E+01 -.195E+01 -.127E-02 -.340E-02 0.193E-03 0.481E+02 -.692E+02 0.197E+02 -.551E+02 0.782E+02 -.222E+02 0.559E+01 -.719E+01 0.195E+01 0.127E-02 -.340E-02 -.194E-03 -.699E+02 -.258E+02 0.152E+02 0.759E+02 0.266E+02 -.156E+02 -.691E+01 -.656E+00 0.612E+00 0.305E-03 -.965E-03 0.532E-03 0.699E+02 -.258E+02 -.152E+02 -.759E+02 0.266E+02 0.156E+02 0.691E+01 -.656E+00 -.612E+00 -.305E-03 -.965E-03 -.532E-03 0.699E+02 0.258E+02 -.152E+02 -.759E+02 -.266E+02 0.156E+02 0.691E+01 0.656E+00 -.612E+00 -.305E-03 0.965E-03 -.532E-03 -.699E+02 0.258E+02 0.152E+02 0.759E+02 -.266E+02 -.156E+02 -.691E+01 0.656E+00 0.612E+00 0.305E-03 0.965E-03 0.532E-03 0.277E+02 -.633E+02 -.157E+02 -.336E+02 0.733E+02 0.230E+02 0.465E+01 -.750E+01 -.520E+01 0.899E-05 -.953E-03 0.105E-02 -.277E+02 -.633E+02 0.157E+02 0.336E+02 0.733E+02 -.230E+02 -.465E+01 -.750E+01 0.520E+01 -.911E-05 -.953E-03 -.105E-02 -.277E+02 0.633E+02 0.157E+02 0.336E+02 -.733E+02 -.230E+02 -.465E+01 0.750E+01 0.520E+01 -.899E-05 0.953E-03 -.105E-02 0.277E+02 0.633E+02 -.157E+02 -.336E+02 -.733E+02 0.230E+02 0.465E+01 0.750E+01 -.520E+01 0.911E-05 0.953E-03 0.105E-02 -.766E+02 0.419E+02 0.164E+02 0.863E+02 -.465E+02 -.167E+02 -.833E+01 0.372E+01 0.258E+00 0.238E-03 0.329E-02 -.263E-03 0.766E+02 0.419E+02 -.164E+02 -.863E+02 -.465E+02 0.167E+02 0.833E+01 0.372E+01 -.258E+00 -.238E-03 0.329E-02 0.263E-03 0.766E+02 -.419E+02 -.164E+02 -.863E+02 0.465E+02 0.167E+02 0.833E+01 -.372E+01 -.258E+00 -.238E-03 -.329E-02 0.263E-03 -.766E+02 -.419E+02 0.164E+02 0.863E+02 0.465E+02 -.167E+02 -.833E+01 -.372E+01 0.258E+00 0.238E-03 -.329E-02 -.263E-03 0.502E+02 0.545E+02 -.898E+01 -.597E+02 -.630E+02 0.157E+02 0.698E+01 0.633E+01 -.467E+01 -.128E-03 0.310E-02 -.203E-03 -.502E+02 0.545E+02 0.898E+01 0.597E+02 -.630E+02 -.157E+02 -.698E+01 0.633E+01 0.467E+01 0.128E-03 0.310E-02 0.203E-03 -.502E+02 -.545E+02 0.898E+01 0.597E+02 0.630E+02 -.157E+02 -.698E+01 -.633E+01 0.467E+01 0.128E-03 -.310E-02 0.203E-03 0.502E+02 -.545E+02 -.898E+01 -.597E+02 0.630E+02 0.157E+02 0.698E+01 -.633E+01 -.467E+01 -.128E-03 -.310E-02 -.203E-03 -.407E+01 0.823E+02 0.707E+00 0.480E+01 -.905E+02 -.182E+01 -.841E+00 0.789E+01 0.104E+01 0.860E-03 0.240E-02 0.195E-03 0.407E+01 0.823E+02 -.707E+00 -.480E+01 -.905E+02 0.182E+01 0.841E+00 0.789E+01 -.104E+01 -.860E-03 0.240E-02 -.195E-03 0.407E+01 -.823E+02 -.707E+00 -.480E+01 0.905E+02 0.182E+01 0.841E+00 -.789E+01 -.104E+01 -.860E-03 -.240E-02 -.195E-03 -.407E+01 -.823E+02 0.707E+00 0.480E+01 0.905E+02 -.182E+01 -.841E+00 -.789E+01 0.104E+01 0.860E-03 -.240E-02 0.195E-03 0.467E+02 -.172E+02 0.242E+02 -.549E+02 0.200E+02 -.289E+02 0.726E+01 -.275E+01 0.410E+01 0.315E-03 0.150E-02 0.458E-03 -.467E+02 -.172E+02 -.242E+02 0.549E+02 0.200E+02 0.289E+02 -.726E+01 -.275E+01 -.410E+01 -.316E-03 0.150E-02 -.459E-03 -.467E+02 0.172E+02 -.242E+02 0.549E+02 -.200E+02 0.289E+02 -.726E+01 0.275E+01 -.410E+01 -.315E-03 -.150E-02 -.458E-03 0.467E+02 0.172E+02 0.242E+02 -.549E+02 -.200E+02 -.289E+02 0.726E+01 0.275E+01 0.410E+01 0.316E-03 -.150E-02 0.459E-03 -.609E+02 -.495E-05 0.201E+02 0.675E+02 0.523E-12 -.227E+02 -.679E+01 0.000E+00 0.280E+01 -.354E-04 0.193E-06 -.277E-03 0.609E+02 0.495E-05 -.201E+02 -.675E+02 -.366E-12 0.227E+02 0.679E+01 0.000E+00 -.280E+01 0.354E-04 -.193E-06 0.277E-03 0.570E+01 -.192E-06 -.814E+02 -.564E+01 0.765E-13 0.907E+02 0.922E-01 -.169E-20 -.859E+01 0.268E-04 0.174E-06 0.117E-02 -.570E+01 0.192E-06 0.814E+02 0.564E+01 0.119E-12 -.907E+02 -.922E-01 0.169E-20 0.859E+01 -.268E-04 -.174E-06 -.117E-02 ----------------------------------------------------------------------------------------------- 0.342E-10 -.105E-09 -.204E-09 0.191E-12 -.138E-12 0.156E-12 -.355E-14 0.138E-13 -.355E-14 -.316E-11 0.561E-12 -.107E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26470 -0.00000 4.00740 0.094138 -0.000000 0.035554 5.60444 -0.00000 5.51264 -0.094138 -0.000000 -0.035554 3.05995 -0.00000 8.90275 -0.009156 -0.000000 -0.021438 15.80918 -0.00000 0.61729 0.009156 -0.000000 0.021438 22.81294 4.97000 8.08389 0.056789 0.047935 -0.128768 15.70540 4.97000 1.49092 -0.056789 0.047935 0.128768 5.88080 3.14078 1.46354 -0.056789 -0.047935 0.128768 12.98834 3.14078 8.05650 0.056789 -0.047935 -0.128768 9.43457 -0.00000 4.76002 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.52226 4.05539 4.74633 -0.000000 -0.000000 -0.000000 14.34687 4.05539 4.77371 -0.000000 -0.000000 -0.000000 19.45854 4.03360 2.40157 -0.026375 -0.072769 -0.037184 19.05979 4.03360 7.17324 0.026375 -0.072769 0.037184 9.23519 4.07719 7.14586 0.026375 0.072769 0.037184 9.63394 4.07719 2.37418 -0.026375 0.072769 -0.037184 21.14855 5.33949 4.93659 0.312622 2.916257 1.427543 17.36978 5.33949 4.63822 -0.312622 2.916257 -1.427543 7.54518 2.77129 4.61084 -0.312622 -2.916257 -1.427543 11.32395 2.77129 4.90920 0.312622 -2.916257 1.427543 16.94750 2.74469 9.39830 -0.365708 -2.426691 -0.864920 21.57084 2.74469 0.17651 0.365708 -2.426691 0.864920 11.74624 5.36609 0.14913 0.365708 2.426691 0.864920 7.12289 5.36609 9.37091 -0.365708 2.426691 -0.864920 3.95559 -0.00000 2.60304 -0.011552 -0.000000 0.026544 14.91355 -0.00000 6.91700 0.011552 -0.000000 -0.026544 2.25214 -0.00000 5.90151 -0.089844 -0.000000 -0.108615 16.61699 -0.00000 3.61853 0.089844 -0.000000 0.108615 23.05922 6.32477 1.35084 -0.111845 -0.034108 0.063786 15.45911 6.32477 8.22397 0.111845 -0.034108 -0.063786 5.63451 1.78601 8.19658 0.111845 0.034108 -0.063786 13.23462 1.78601 1.32346 -0.111845 0.034108 0.063786 20.33688 3.78217 8.71347 -0.011745 0.275451 -0.087507 18.18145 3.78217 0.86134 0.011745 0.275451 0.087507 8.35685 4.32861 0.83396 0.011745 -0.275451 0.087507 10.51228 4.32861 8.68609 -0.011745 -0.275451 -0.087507 20.72734 4.34893 3.97011 -0.136678 -0.608553 -0.421035 17.79100 4.34893 5.60470 0.136678 -0.608553 0.421035 7.96639 3.76185 5.57731 0.136678 0.608553 0.421035 10.90274 3.76185 3.94273 -0.136678 0.608553 -0.421035 20.60028 5.06374 6.31659 0.427805 0.068447 -1.131529 17.91806 5.06374 3.25822 -0.427805 0.068447 1.131529 8.09346 3.04704 3.23084 -0.427805 -0.068447 1.131529 10.77567 3.04704 6.28921 0.427805 -0.068447 -1.131529 20.71124 6.76207 4.51508 0.766550 -2.155811 0.441973 17.80709 6.76207 5.05973 -0.766550 -2.155811 -0.441973 7.98249 1.34871 5.03235 -0.766550 2.155811 -0.441973 10.88664 1.34871 4.48770 0.766550 2.155811 0.441973 20.29092 1.35919 9.16633 0.786382 1.933117 0.454507 18.22742 1.35919 0.40849 -0.786382 1.933117 -0.454507 8.40281 6.75159 0.38110 -0.786382 -1.933117 -0.454507 10.46632 6.75159 9.13894 0.786382 -1.933117 0.454507 21.02341 2.99144 1.57377 0.351583 0.000427 -0.856036 17.49493 2.99144 8.00104 -0.351583 0.000427 0.856036 7.67033 5.11934 7.97366 -0.351583 -0.000427 0.856036 11.19881 5.11934 1.54639 0.351583 -0.000427 -0.856036 22.66153 5.40375 5.04809 -1.092797 -0.100575 -0.165187 15.85680 5.40375 4.52672 1.092797 -0.100575 0.165187 6.03220 2.70703 4.49934 1.092797 0.100575 0.165187 12.83693 2.70703 5.02070 -1.092797 0.100575 -0.165187 3.41737 2.69665 0.18167 -1.085274 0.180900 -0.143272 15.45176 2.69665 9.33837 1.085274 0.180900 0.143272 25.27636 5.41413 9.36576 1.085274 -0.180900 0.143272 13.24198 5.41413 0.20905 -1.085274 -0.180900 -0.143272 0.59282 -0.00000 2.07485 1.981758 -0.000000 -2.283289 18.27631 -0.00000 7.44520 -1.981758 -0.000000 2.283289 9.66518 -0.00000 6.90628 3.703694 -0.000000 -4.342991 9.20395 -0.00000 2.61376 -3.703694 -0.000000 4.342991 3.64644 2.78319 6.18710 1.609162 1.751140 0.713560 15.22269 2.78319 3.33294 -1.609162 1.751140 -0.713560 25.04729 5.32759 3.36033 -1.609162 -1.751140 -0.713560 13.47104 5.32759 6.21448 1.609162 -1.751140 0.713560 20.01032 5.81465 1.46132 2.398966 -3.107298 -1.884519 18.50801 5.81465 8.11349 -2.398966 -3.107298 1.884519 8.68341 2.29613 8.08611 -2.398966 3.107298 1.884519 10.18572 2.29613 1.43393 2.398966 3.107298 -1.884519 19.53650 2.15486 6.22443 1.159910 3.821095 -1.677232 18.98184 2.15486 3.35038 -1.159910 3.821095 1.677232 9.15724 5.95592 3.32300 -1.159910 -3.821095 1.677232 9.71190 5.95592 6.19705 1.159910 -3.821095 -1.677232 3.58703 3.01869 3.24210 0.991758 0.193309 0.649297 15.28210 3.01869 6.27794 -0.991758 0.193309 -0.649297 25.10670 5.09210 6.30532 -0.991758 -0.193309 -0.649297 13.41163 5.09210 3.26949 0.991758 -0.193309 0.649297 12.02988 -0.00000 8.00196 0.167878 -0.000000 -1.073704 6.83925 -0.00000 1.51809 -0.167878 -0.000000 1.073704 1.58184 -0.00000 2.22858 -0.666346 -0.000000 0.261810 17.28729 -0.00000 7.29147 0.666346 -0.000000 -0.261810 0.10073 -0.00000 2.86379 -0.883831 -0.000000 2.236636 18.76840 -0.00000 6.65626 0.883831 -0.000000 -2.236636 10.65987 -0.00000 7.16678 -0.565952 -0.000000 0.271078 8.20926 -0.00000 2.35326 0.565952 -0.000000 -0.271078 9.19452 -0.00000 7.66641 -2.727260 -0.000000 4.271809 9.67462 -0.00000 1.85364 2.727260 -0.000000 -4.271809 4.30645 2.44809 6.87713 -0.165780 0.138112 -0.177314 14.56268 2.44809 2.64291 0.165780 0.138112 0.177314 24.38728 5.66270 2.67030 0.165780 -0.138112 0.177314 14.13105 5.66270 6.90452 -0.165780 -0.138112 -0.177314 3.09023 2.04790 5.99741 -1.312759 -1.777969 -0.553114 15.77890 2.04790 3.52263 1.312759 -1.777969 0.553114 25.60350 6.06288 3.55002 1.312759 1.777969 0.553114 12.91483 6.06288 6.02480 -1.312759 1.777969 -0.553114 21.01624 5.94190 1.39799 -0.893667 0.100844 0.178081 17.50209 5.94190 8.17683 0.893667 0.100844 -0.178081 7.67749 2.16888 8.14944 0.893667 -0.100844 -0.178081 11.19164 2.16888 1.37060 -0.893667 -0.100844 0.178081 19.62209 6.50039 1.92511 -1.280313 2.470255 2.173224 18.89624 6.50039 7.64970 1.280313 2.470255 -2.173224 9.07164 1.61040 7.62231 1.280313 -2.470255 -2.173224 9.79749 1.61040 1.89773 -1.280313 -2.470255 2.173224 20.39519 1.75165 6.21487 1.382542 -0.795181 0.009899 18.12314 1.75165 3.35994 -1.382542 -0.795181 -0.009899 8.29854 6.35913 3.33255 -1.382542 0.795181 -0.009899 10.57059 6.35913 6.18749 1.382542 0.795181 0.009899 18.95563 1.58458 6.62763 -2.497372 -2.223961 2.053765 19.56270 1.58458 2.94718 2.497372 -2.223961 -2.053765 9.73810 6.52621 2.91980 2.497372 2.223961 -2.053765 9.13103 6.52621 6.60025 -2.497372 2.223961 2.053765 3.67739 2.05143 3.10576 -0.077765 -0.288778 -0.072813 15.19174 2.05143 6.41429 0.077765 -0.288778 0.072813 25.01634 6.05935 6.44167 0.077765 0.288778 0.072813 13.50199 6.05935 3.13314 -0.077765 0.288778 -0.072813 22.43751 3.30512 2.84400 -0.918953 0.089447 -0.593253 16.08082 3.30512 6.73081 0.918953 0.089447 0.593253 6.25622 4.80566 6.70343 0.918953 -0.089447 0.593253 12.61291 4.80566 2.81662 -0.918953 -0.089447 -0.593253 12.96608 -0.00000 7.64998 -0.221878 -0.000000 0.214000 5.90305 -0.00000 1.87006 0.221878 -0.000000 -0.214000 12.04290 -0.00000 8.96836 0.152554 -0.000000 0.688541 6.82623 -0.00000 0.55168 -0.152554 -0.000000 -0.688541 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -684.0461195222 eV energy without entropy= -684.0461195222 energy(sigma->0) = -684.04611952 d Force =-0.1885555E+01[-0.710E+01, 0.333E+01] d Energy =-0.1645404E+01-0.240E+00 d Force = 0.1570223E+03[ 0.130E+03, 0.184E+03] d Ewald = 0.1369539E+03 0.201E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 1.645404 1 .order 1.854418 -3.392639 7.101476 (g-gl).g = 0.339E+01 g.g = 0.339E+01 gl.gl = 0.000E+00 g(Force) = 0.333E+01 g(Stress)= 0.652E-01 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.35049 (harmonic = 0.32329) maximal distance =0.02232897 next E = -686.295074 (d E = -0.60355) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2094305E+01 (-0.1980177E+02) number of electron 559.9999940 magnetization augmentation part 35.1637822 magnetization free energy = -0.673993226501E+03 energy without entropy= -0.673993226501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2675147E+00 (-0.6064614E+00) number of electron 559.9999940 magnetization augmentation part 35.1719290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3293 1.3293 free energy = -0.674260741196E+03 energy without entropy= -0.674260741196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1002097E+00 (-0.4792298E-01) number of electron 559.9999940 magnetization augmentation part 35.2366704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4846 1.0308 1.9383 free energy = -0.674160531483E+03 energy without entropy= -0.674160531483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1153981E-01 (-0.1071990E-01) number of electron 559.9999940 magnetization augmentation part 35.2284388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3775 2.0243 1.0541 1.0541 free energy = -0.674148991673E+03 energy without entropy= -0.674148991673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1135240E-02 (-0.1038286E-02) number of electron 559.9999940 magnetization augmentation part 35.2173520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4143 2.2108 1.2897 1.2897 0.8669 free energy = -0.674147856433E+03 energy without entropy= -0.674147856433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.4245744E-03 (-0.2132007E-03) number of electron 559.9999940 magnetization augmentation part 35.2141944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3842 1.9218 1.9218 1.0608 1.0083 1.0083 free energy = -0.674147431858E+03 energy without entropy= -0.674147431858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1671618E-03 (-0.4191864E-04) number of electron 559.9999940 magnetization augmentation part 35.2132288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4440 2.2625 2.2625 1.1546 1.1546 0.9148 0.9148 free energy = -0.674147264697E+03 energy without entropy= -0.674147264697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4118874E-04 (-0.1850520E-04) number of electron 559.9999940 magnetization augmentation part 35.2133653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4607 2.4431 2.1784 1.4726 1.0749 1.0749 1.1082 0.8728 free energy = -0.674147223508E+03 energy without entropy= -0.674147223508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1174079E-04 (-0.7380399E-05) number of electron 559.9999940 magnetization augmentation part 35.2132361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4507 2.8630 2.1113 1.4068 1.4068 1.0467 1.0467 0.8619 0.8619 free energy = -0.674147211767E+03 energy without entropy= -0.674147211767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1729059E-06 (-0.1337769E-05) number of electron 559.9999940 magnetization augmentation part 35.2132361 magnetization free energy = -0.674147211594E+03 energy without entropy= -0.674147211594E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2146 2 -35.2146 3 -34.8712 4 -34.8712 5 -34.8808 6 -34.8808 7 -34.8808 8 -34.8808 9 -39.1878 10 -39.0791 11 -38.8157 12 -38.8157 13 -38.7417 14 -38.7417 15 -38.7417 16 -38.7417 17 -94.8841 18 -94.8841 19 -94.8841 20 -94.8841 21 -94.6148 22 -94.6148 23 -94.6148 24 -94.6148 25 -93.8541 26 -93.8541 27 -93.5513 28 -93.5513 29 -93.2294 30 -93.2294 31 -93.2294 32 -93.2294 33 -74.2411 34 -74.2411 35 -74.2411 36 -74.2411 37 -74.4500 38 -74.4500 39 -74.4500 40 -74.4500 41 -74.4020 42 -74.4020 43 -74.4020 44 -74.4020 45 -74.4062 46 -74.4062 47 -74.4062 48 -74.4062 49 -74.2220 50 -74.2220 51 -74.2220 52 -74.2220 53 -74.3036 54 -74.3036 55 -74.3036 56 -74.3036 57 -74.4625 58 -74.4625 59 -74.4625 60 -74.4625 61 -73.9540 62 -73.9540 63 -73.9540 64 -73.9540 65 -76.3509 66 -76.3509 67 -76.0938 68 -76.0938 69 -75.1237 70 -75.1237 71 -75.1237 72 -75.1237 73 -74.6300 74 -74.6300 75 -74.6300 76 -74.6300 77 -75.0507 78 -75.0506 79 -75.0507 80 -75.0506 81 -75.0254 82 -75.0253 83 -75.0254 84 -75.0253 85 -75.1966 86 -75.1966 87 -39.4767 88 -39.4767 89 -40.6321 90 -40.6321 91 -38.7570 92 -38.7570 93 -40.6250 94 -40.6250 95 -38.2873 96 -38.2873 97 -38.2873 98 -38.2873 99 -38.8053 100 -38.8053 101 -38.8053 102 -38.8053 103 -37.9023 104 -37.9023 105 -37.9023 106 -37.9023 107 -38.8925 108 -38.8924 109 -38.8925 110 -38.8924 111 -38.7356 112 -38.7356 113 -38.7356 114 -38.7356 115 -39.2286 116 -39.2286 117 -39.2286 118 -39.2286 119 -38.5014 120 -38.5013 121 -38.5014 122 -38.5013 123 -38.3996 124 -38.3996 125 -38.3996 126 -38.3996 127 -38.5966 128 -38.5966 129 -38.7918 130 -38.7918 E-fermi : -0.1371 XC(G=0): -8.6013 alpha+bet : -7.8196 Fermi energy: -0.1371155937 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9399 2.00000 2 -27.9399 2.00000 3 -27.6199 2.00000 4 -27.6178 2.00000 5 -27.6154 2.00000 6 -27.6129 2.00000 7 -27.6099 2.00000 8 -27.6095 2.00000 9 -23.3530 2.00000 10 -23.3429 2.00000 11 -23.2889 2.00000 12 -23.2859 2.00000 13 -23.0698 2.00000 14 -23.0625 2.00000 15 -23.0097 2.00000 16 -23.0036 2.00000 17 -21.0637 2.00000 18 -21.0490 2.00000 19 -21.0455 2.00000 20 -21.0307 2.00000 21 -19.9486 2.00000 22 -19.8965 2.00000 23 -19.8919 2.00000 24 -19.8748 2.00000 25 -19.8477 2.00000 26 -19.8276 2.00000 27 -19.8185 2.00000 28 -19.7774 2.00000 29 -19.6681 2.00000 30 -19.6651 2.00000 31 -19.6624 2.00000 32 -19.6621 2.00000 33 -19.6303 2.00000 34 -19.6271 2.00000 35 -19.3815 2.00000 36 -19.3467 2.00000 37 -19.3135 2.00000 38 -19.2886 2.00000 39 -19.2231 2.00000 40 -19.2130 2.00000 41 -19.1949 2.00000 42 -19.1686 2.00000 43 -19.0542 2.00000 44 -19.0472 2.00000 45 -19.0397 2.00000 46 -19.0314 2.00000 47 -19.0133 2.00000 48 -18.9537 2.00000 49 -18.9522 2.00000 50 -18.9340 2.00000 51 -18.9318 2.00000 52 -18.9273 2.00000 53 -18.9033 2.00000 54 -18.8831 2.00000 55 -18.8153 2.00000 56 -18.7900 2.00000 57 -18.7889 2.00000 58 -18.7614 2.00000 59 -18.7262 2.00000 60 -18.6837 2.00000 61 -18.6624 2.00000 62 -18.6227 2.00000 63 -13.4718 2.00000 64 -13.4706 2.00000 65 -13.1269 2.00000 66 -13.1259 2.00000 67 -12.9719 2.00000 68 -12.9688 2.00000 69 -12.8394 2.00000 70 -12.8381 2.00000 71 -11.4635 2.00000 72 -11.4632 2.00000 73 -11.4447 2.00000 74 -11.4419 2.00000 75 -11.4249 2.00000 76 -11.4248 2.00000 77 -11.2170 2.00000 78 -11.2134 2.00000 79 -11.1718 2.00000 80 -11.1659 2.00000 81 -11.1588 2.00000 82 -11.1469 2.00000 83 -11.1443 2.00000 84 -11.1403 2.00000 85 -11.1360 2.00000 86 -11.1335 2.00000 87 -11.1158 2.00000 88 -11.1129 2.00000 89 -11.1098 2.00000 90 -11.1023 2.00000 91 -11.0999 2.00000 92 -11.0924 2.00000 93 -11.0810 2.00000 94 -11.0785 2.00000 95 -9.5420 2.00000 96 -9.5345 2.00000 97 -9.4486 2.00000 98 -9.2499 2.00000 99 -9.2158 2.00000 100 -9.0317 2.00000 101 -8.9817 2.00000 102 -8.8461 2.00000 103 -8.8450 2.00000 104 -8.6756 2.00000 105 -8.6629 2.00000 106 -8.5685 2.00000 107 -7.9853 2.00000 108 -7.9773 2.00000 109 -7.8592 2.00000 110 -7.8094 2.00000 111 -7.7689 2.00000 112 -7.7579 2.00000 113 -7.7448 2.00000 114 -7.6796 2.00000 115 -7.6604 2.00000 116 -7.5933 2.00000 117 -7.5240 2.00000 118 -7.5129 2.00000 119 -7.4567 2.00000 120 -7.4289 2.00000 121 -7.4008 2.00000 122 -7.3821 2.00000 123 -7.3416 2.00000 124 -7.3223 2.00000 125 -7.1646 2.00000 126 -7.0318 2.00000 127 -6.9707 2.00000 128 -6.8941 2.00000 129 -6.7903 2.00000 130 -6.7354 2.00000 131 -6.6580 2.00000 132 -6.6501 2.00000 133 -6.6021 2.00000 134 -6.5776 2.00000 135 -6.5660 2.00000 136 -6.3983 2.00000 137 -6.3508 2.00000 138 -6.2909 2.00000 139 -6.2408 2.00000 140 -6.2061 2.00000 141 -6.1784 2.00000 142 -6.1212 2.00000 143 -6.0855 2.00000 144 -6.0846 2.00000 145 -5.9513 2.00000 146 -5.9301 2.00000 147 -5.8844 2.00000 148 -5.8837 2.00000 149 -5.7169 2.00000 150 -5.6442 2.00000 151 -5.3638 2.00000 152 -5.3466 2.00000 153 -5.3455 2.00000 154 -5.3066 2.00000 155 -5.0877 2.00000 156 -5.0148 2.00000 157 -4.9331 2.00000 158 -4.7207 2.00000 159 -4.6680 2.00000 160 -4.6567 2.00000 161 -4.6310 2.00000 162 -4.4852 2.00000 163 -4.4343 2.00000 164 -4.3049 2.00000 165 -4.2397 2.00000 166 -4.0587 2.00000 167 -4.0307 2.00000 168 -3.9401 2.00000 169 -3.9173 2.00000 170 -3.7045 2.00000 171 -3.6691 2.00000 172 -3.6415 2.00000 173 -3.5734 2.00000 174 -3.5596 2.00000 175 -3.5284 2.00000 176 -3.4351 2.00000 177 -3.4182 2.00000 178 -3.3405 2.00000 179 -3.3213 2.00000 180 -3.2853 2.00000 181 -3.2851 2.00000 182 -3.2372 2.00000 183 -3.2350 2.00000 184 -3.1823 2.00000 185 -3.1286 2.00000 186 -3.1045 2.00000 187 -3.0919 2.00000 188 -3.0861 2.00000 189 -3.0620 2.00000 190 -3.0564 2.00000 191 -2.9858 2.00000 192 -2.9484 2.00000 193 -2.9387 2.00000 194 -2.9302 2.00000 195 -2.8680 2.00000 196 -2.8248 2.00000 197 -2.7938 2.00000 198 -2.7867 2.00000 199 -2.7771 2.00000 200 -2.7482 2.00000 201 -2.7121 2.00000 202 -2.6404 2.00000 203 -2.6152 2.00000 204 -2.6014 2.00000 205 -2.5689 2.00000 206 -2.5125 2.00000 207 -2.4899 2.00000 208 -2.4741 2.00000 209 -2.4675 2.00000 210 -2.4557 2.00000 211 -2.3775 2.00000 212 -2.3595 2.00000 213 -2.3245 2.00000 214 -2.3199 2.00000 215 -2.3199 2.00000 216 -2.2627 2.00000 217 -2.2407 2.00000 218 -2.2384 2.00000 219 -2.2039 2.00000 220 -2.1873 2.00000 221 -2.1447 2.00000 222 -2.1376 2.00000 223 -2.0898 2.00000 224 -2.0175 2.00000 225 -1.8336 2.00000 226 -1.8234 2.00000 227 -1.8085 2.00000 228 -1.7747 2.00000 229 -1.7033 2.00000 230 -1.6559 2.00000 231 -1.6355 2.00000 232 -1.6268 2.00000 233 -1.5914 2.00000 234 -1.5588 2.00000 235 -1.4634 2.00000 236 -1.4405 2.00000 237 -1.4378 2.00000 238 -1.3992 2.00000 239 -1.3896 2.00000 240 -1.3854 2.00000 241 -1.3126 2.00000 242 -1.2879 2.00000 243 -1.2844 2.00000 244 -1.2757 2.00000 245 -1.2018 2.00000 246 -1.1586 2.00000 247 -1.1490 2.00000 248 -1.1304 2.00000 249 -1.0617 2.00000 250 -1.0556 2.00000 251 -1.0403 2.00000 252 -1.0296 2.00000 253 -1.0038 2.00000 254 -0.9831 2.00000 255 -0.9733 2.00000 256 -0.9323 2.00000 257 -0.9283 2.00000 258 -0.9248 2.00000 259 -0.8603 2.00000 260 -0.8556 2.00000 261 -0.8443 2.00000 262 -0.8436 2.00000 263 -0.8164 2.00000 264 -0.7908 2.00000 265 -0.7814 2.00000 266 -0.7269 2.00000 267 -0.7125 2.00000 268 -0.7106 2.00000 269 -0.7008 2.00000 270 -0.6643 2.00000 271 -0.6565 2.00000 272 -0.6428 2.00000 273 -0.6065 2.00000 274 -0.5911 2.00000 275 -0.5110 2.00000 276 -0.5064 2.00000 277 -0.4925 2.00000 278 -0.4735 2.00000 279 -0.4411 2.00000 280 -0.3953 2.00000 281 4.2918 0.00000 282 4.9570 0.00000 283 5.5466 0.00000 284 5.8937 0.00000 285 5.9374 0.00000 286 6.2499 0.00000 287 6.4990 0.00000 288 6.5018 0.00000 289 6.5334 0.00000 290 6.5359 0.00000 291 6.9298 0.00000 292 7.0532 0.00000 293 7.1105 0.00000 294 7.1963 0.00000 295 7.2412 0.00000 296 7.2772 0.00000 297 7.3760 0.00000 298 7.4032 0.00000 299 7.4421 0.00000 300 7.5994 0.00000 301 7.6235 0.00000 302 7.6422 0.00000 303 7.6726 0.00000 304 7.7036 0.00000 305 7.7327 0.00000 306 7.7546 0.00000 307 7.8549 0.00000 308 7.8668 0.00000 309 7.8770 0.00000 310 7.8975 0.00000 311 7.9748 0.00000 312 7.9905 0.00000 313 8.0117 0.00000 314 8.0689 0.00000 315 8.1428 0.00000 316 8.1808 0.00000 317 8.2082 0.00000 318 8.2083 0.00000 319 8.2276 0.00000 320 8.2300 0.00000 321 8.2992 0.00000 322 8.3048 0.00000 323 8.3069 0.00000 324 8.3965 0.00000 325 8.4155 0.00000 326 8.4178 0.00000 327 8.4491 0.00000 328 8.4857 0.00000 329 8.5499 0.00000 330 8.5640 0.00000 331 8.5873 0.00000 332 8.6089 0.00000 333 8.6919 0.00000 334 8.7373 0.00000 335 8.7441 0.00000 336 8.7953 0.00000 337 8.8063 0.00000 338 8.8825 0.00000 339 8.8846 0.00000 340 8.9098 0.00000 341 8.9127 0.00000 342 8.9665 0.00000 343 9.0156 0.00000 344 9.0326 0.00000 345 9.0705 0.00000 346 9.1199 0.00000 347 9.1425 0.00000 348 9.1468 0.00000 349 9.1480 0.00000 350 9.2366 0.00000 351 9.2450 0.00000 352 9.2825 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9399 2.00000 2 -27.9399 2.00000 3 -27.6191 2.00000 4 -27.6191 2.00000 5 -27.6139 2.00000 6 -27.6139 2.00000 7 -27.6097 2.00000 8 -27.6097 2.00000 9 -23.3521 2.00000 10 -23.3439 2.00000 11 -23.2898 2.00000 12 -23.2849 2.00000 13 -23.0704 2.00000 14 -23.0619 2.00000 15 -23.0090 2.00000 16 -23.0043 2.00000 17 -21.0637 2.00000 18 -21.0490 2.00000 19 -21.0454 2.00000 20 -21.0308 2.00000 21 -19.9490 2.00000 22 -19.8941 2.00000 23 -19.8913 2.00000 24 -19.8773 2.00000 25 -19.8519 2.00000 26 -19.8232 2.00000 27 -19.8165 2.00000 28 -19.7799 2.00000 29 -19.6681 2.00000 30 -19.6669 2.00000 31 -19.6626 2.00000 32 -19.6610 2.00000 33 -19.6284 2.00000 34 -19.6281 2.00000 35 -19.3819 2.00000 36 -19.3451 2.00000 37 -19.3119 2.00000 38 -19.2921 2.00000 39 -19.2191 2.00000 40 -19.2188 2.00000 41 -19.1908 2.00000 42 -19.1704 2.00000 43 -19.0542 2.00000 44 -19.0449 2.00000 45 -19.0369 2.00000 46 -19.0351 2.00000 47 -19.0178 2.00000 48 -18.9557 2.00000 49 -18.9478 2.00000 50 -18.9346 2.00000 51 -18.9298 2.00000 52 -18.9226 2.00000 53 -18.9057 2.00000 54 -18.8864 2.00000 55 -18.8160 2.00000 56 -18.7892 2.00000 57 -18.7887 2.00000 58 -18.7612 2.00000 59 -18.7260 2.00000 60 -18.6836 2.00000 61 -18.6624 2.00000 62 -18.6229 2.00000 63 -13.4712 2.00000 64 -13.4712 2.00000 65 -13.1267 2.00000 66 -13.1261 2.00000 67 -12.9710 2.00000 68 -12.9698 2.00000 69 -12.8392 2.00000 70 -12.8381 2.00000 71 -11.4639 2.00000 72 -11.4629 2.00000 73 -11.4438 2.00000 74 -11.4428 2.00000 75 -11.4249 2.00000 76 -11.4247 2.00000 77 -11.2156 2.00000 78 -11.2154 2.00000 79 -11.1686 2.00000 80 -11.1685 2.00000 81 -11.1549 2.00000 82 -11.1548 2.00000 83 -11.1423 2.00000 84 -11.1417 2.00000 85 -11.1325 2.00000 86 -11.1320 2.00000 87 -11.1172 2.00000 88 -11.1170 2.00000 89 -11.1016 2.00000 90 -11.1015 2.00000 91 -11.1001 2.00000 92 -11.1000 2.00000 93 -11.0791 2.00000 94 -11.0788 2.00000 95 -9.5360 2.00000 96 -9.5344 2.00000 97 -9.4388 2.00000 98 -9.2926 2.00000 99 -9.1988 2.00000 100 -9.0718 2.00000 101 -8.8833 2.00000 102 -8.8466 2.00000 103 -8.8258 2.00000 104 -8.7598 2.00000 105 -8.6585 2.00000 106 -8.5584 2.00000 107 -7.9826 2.00000 108 -7.9815 2.00000 109 -7.8530 2.00000 110 -7.8180 2.00000 111 -7.7556 2.00000 112 -7.7535 2.00000 113 -7.7389 2.00000 114 -7.7321 2.00000 115 -7.6029 2.00000 116 -7.5854 2.00000 117 -7.5380 2.00000 118 -7.4938 2.00000 119 -7.4720 2.00000 120 -7.4607 2.00000 121 -7.4009 2.00000 122 -7.3931 2.00000 123 -7.3268 2.00000 124 -7.3064 2.00000 125 -7.1387 2.00000 126 -7.0153 2.00000 127 -6.9885 2.00000 128 -6.9846 2.00000 129 -6.7646 2.00000 130 -6.7311 2.00000 131 -6.6537 2.00000 132 -6.6406 2.00000 133 -6.5887 2.00000 134 -6.5869 2.00000 135 -6.5087 2.00000 136 -6.4026 2.00000 137 -6.3950 2.00000 138 -6.3056 2.00000 139 -6.2364 2.00000 140 -6.1964 2.00000 141 -6.1885 2.00000 142 -6.1209 2.00000 143 -6.0853 2.00000 144 -6.0815 2.00000 145 -5.9478 2.00000 146 -5.9172 2.00000 147 -5.9104 2.00000 148 -5.8648 2.00000 149 -5.7014 2.00000 150 -5.6578 2.00000 151 -5.3696 2.00000 152 -5.3581 2.00000 153 -5.3341 2.00000 154 -5.3099 2.00000 155 -5.0535 2.00000 156 -5.0479 2.00000 157 -4.9042 2.00000 158 -4.7279 2.00000 159 -4.6962 2.00000 160 -4.6419 2.00000 161 -4.6154 2.00000 162 -4.4750 2.00000 163 -4.4633 2.00000 164 -4.3124 2.00000 165 -4.2236 2.00000 166 -4.0542 2.00000 167 -4.0415 2.00000 168 -3.9492 2.00000 169 -3.9306 2.00000 170 -3.6922 2.00000 171 -3.6610 2.00000 172 -3.6148 2.00000 173 -3.6065 2.00000 174 -3.5516 2.00000 175 -3.4857 2.00000 176 -3.4738 2.00000 177 -3.4270 2.00000 178 -3.3809 2.00000 179 -3.3640 2.00000 180 -3.2923 2.00000 181 -3.2403 2.00000 182 -3.2363 2.00000 183 -3.1745 2.00000 184 -3.1643 2.00000 185 -3.1301 2.00000 186 -3.1285 2.00000 187 -3.1128 2.00000 188 -3.0912 2.00000 189 -3.0784 2.00000 190 -3.0554 2.00000 191 -2.9857 2.00000 192 -2.9390 2.00000 193 -2.9341 2.00000 194 -2.9210 2.00000 195 -2.8667 2.00000 196 -2.8531 2.00000 197 -2.8158 2.00000 198 -2.7912 2.00000 199 -2.7613 2.00000 200 -2.7520 2.00000 201 -2.6720 2.00000 202 -2.6618 2.00000 203 -2.6280 2.00000 204 -2.5776 2.00000 205 -2.5260 2.00000 206 -2.5045 2.00000 207 -2.4728 2.00000 208 -2.4512 2.00000 209 -2.4342 2.00000 210 -2.4100 2.00000 211 -2.3902 2.00000 212 -2.3838 2.00000 213 -2.3410 2.00000 214 -2.3380 2.00000 215 -2.3007 2.00000 216 -2.2962 2.00000 217 -2.2658 2.00000 218 -2.2474 2.00000 219 -2.2122 2.00000 220 -2.1886 2.00000 221 -2.1508 2.00000 222 -2.1392 2.00000 223 -2.0819 2.00000 224 -2.0207 2.00000 225 -1.8478 2.00000 226 -1.8226 2.00000 227 -1.7906 2.00000 228 -1.7887 2.00000 229 -1.6788 2.00000 230 -1.6781 2.00000 231 -1.6409 2.00000 232 -1.6342 2.00000 233 -1.5769 2.00000 234 -1.5737 2.00000 235 -1.4493 2.00000 236 -1.4458 2.00000 237 -1.4395 2.00000 238 -1.4111 2.00000 239 -1.3849 2.00000 240 -1.3606 2.00000 241 -1.3051 2.00000 242 -1.2971 2.00000 243 -1.2879 2.00000 244 -1.2820 2.00000 245 -1.2312 2.00000 246 -1.1665 2.00000 247 -1.1341 2.00000 248 -1.1018 2.00000 249 -1.0612 2.00000 250 -1.0365 2.00000 251 -1.0335 2.00000 252 -1.0295 2.00000 253 -1.0210 2.00000 254 -0.9888 2.00000 255 -0.9692 2.00000 256 -0.9577 2.00000 257 -0.9385 2.00000 258 -0.9120 2.00000 259 -0.8705 2.00000 260 -0.8610 2.00000 261 -0.8431 2.00000 262 -0.8171 2.00000 263 -0.8142 2.00000 264 -0.7926 2.00000 265 -0.7577 2.00000 266 -0.7415 2.00000 267 -0.7406 2.00000 268 -0.6979 2.00000 269 -0.6781 2.00000 270 -0.6699 2.00000 271 -0.6616 2.00000 272 -0.6229 2.00000 273 -0.6174 2.00000 274 -0.6106 2.00000 275 -0.5583 2.00000 276 -0.4889 2.00000 277 -0.4800 2.00000 278 -0.4589 2.00000 279 -0.4320 2.00000 280 -0.4140 2.00000 281 4.6105 0.00000 282 4.6242 0.00000 283 5.6348 0.00000 284 5.7903 0.00000 285 5.7951 0.00000 286 6.1662 0.00000 287 6.4482 0.00000 288 6.4987 0.00000 289 6.6726 0.00000 290 6.7857 0.00000 291 6.9070 0.00000 292 7.0291 0.00000 293 7.1522 0.00000 294 7.1980 0.00000 295 7.3110 0.00000 296 7.3289 0.00000 297 7.3678 0.00000 298 7.4253 0.00000 299 7.5020 0.00000 300 7.5526 0.00000 301 7.5726 0.00000 302 7.5907 0.00000 303 7.6250 0.00000 304 7.6856 0.00000 305 7.7320 0.00000 306 7.7660 0.00000 307 7.8199 0.00000 308 7.8561 0.00000 309 7.8743 0.00000 310 7.9256 0.00000 311 7.9451 0.00000 312 8.0171 0.00000 313 8.0247 0.00000 314 8.0829 0.00000 315 8.1050 0.00000 316 8.1071 0.00000 317 8.1944 0.00000 318 8.2037 0.00000 319 8.2066 0.00000 320 8.2558 0.00000 321 8.2718 0.00000 322 8.2825 0.00000 323 8.3742 0.00000 324 8.3750 0.00000 325 8.4074 0.00000 326 8.4713 0.00000 327 8.4947 0.00000 328 8.5226 0.00000 329 8.5730 0.00000 330 8.6128 0.00000 331 8.6163 0.00000 332 8.6572 0.00000 333 8.6889 0.00000 334 8.6964 0.00000 335 8.7434 0.00000 336 8.7521 0.00000 337 8.7805 0.00000 338 8.7886 0.00000 339 8.8590 0.00000 340 8.8609 0.00000 341 8.9124 0.00000 342 8.9275 0.00000 343 8.9973 0.00000 344 9.0599 0.00000 345 9.0927 0.00000 346 9.0963 0.00000 347 9.1700 0.00000 348 9.1944 0.00000 349 9.2191 0.00000 350 9.2242 0.00000 351 9.2610 0.00000 352 9.2662 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9399 2.00000 2 -27.9399 2.00000 3 -27.6199 2.00000 4 -27.6178 2.00000 5 -27.6154 2.00000 6 -27.6129 2.00000 7 -27.6099 2.00000 8 -27.6095 2.00000 9 -23.3512 2.00000 10 -23.3448 2.00000 11 -23.2909 2.00000 12 -23.2839 2.00000 13 -23.0710 2.00000 14 -23.0613 2.00000 15 -23.0085 2.00000 16 -23.0049 2.00000 17 -21.0637 2.00000 18 -21.0491 2.00000 19 -21.0454 2.00000 20 -21.0308 2.00000 21 -19.9490 2.00000 22 -19.8936 2.00000 23 -19.8892 2.00000 24 -19.8790 2.00000 25 -19.8569 2.00000 26 -19.8169 2.00000 27 -19.8163 2.00000 28 -19.7826 2.00000 29 -19.6703 2.00000 30 -19.6653 2.00000 31 -19.6633 2.00000 32 -19.6603 2.00000 33 -19.6286 2.00000 34 -19.6274 2.00000 35 -19.3818 2.00000 36 -19.3436 2.00000 37 -19.3110 2.00000 38 -19.2950 2.00000 39 -19.2247 2.00000 40 -19.2144 2.00000 41 -19.1879 2.00000 42 -19.1726 2.00000 43 -19.0550 2.00000 44 -19.0396 2.00000 45 -19.0369 2.00000 46 -19.0367 2.00000 47 -19.0235 2.00000 48 -18.9521 2.00000 49 -18.9470 2.00000 50 -18.9321 2.00000 51 -18.9301 2.00000 52 -18.9264 2.00000 53 -18.9023 2.00000 54 -18.8898 2.00000 55 -18.8166 2.00000 56 -18.7890 2.00000 57 -18.7887 2.00000 58 -18.7610 2.00000 59 -18.7259 2.00000 60 -18.6836 2.00000 61 -18.6625 2.00000 62 -18.6231 2.00000 63 -13.4718 2.00000 64 -13.4706 2.00000 65 -13.1264 2.00000 66 -13.1263 2.00000 67 -12.9707 2.00000 68 -12.9699 2.00000 69 -12.8404 2.00000 70 -12.8369 2.00000 71 -11.4643 2.00000 72 -11.4627 2.00000 73 -11.4436 2.00000 74 -11.4429 2.00000 75 -11.4249 2.00000 76 -11.4247 2.00000 77 -11.2172 2.00000 78 -11.2129 2.00000 79 -11.1714 2.00000 80 -11.1667 2.00000 81 -11.1585 2.00000 82 -11.1471 2.00000 83 -11.1439 2.00000 84 -11.1412 2.00000 85 -11.1369 2.00000 86 -11.1330 2.00000 87 -11.1160 2.00000 88 -11.1127 2.00000 89 -11.1116 2.00000 90 -11.1016 2.00000 91 -11.1008 2.00000 92 -11.0917 2.00000 93 -11.0808 2.00000 94 -11.0786 2.00000 95 -9.5447 2.00000 96 -9.5344 2.00000 97 -9.4442 2.00000 98 -9.2434 2.00000 99 -9.2043 2.00000 100 -9.0528 2.00000 101 -8.9463 2.00000 102 -8.8507 2.00000 103 -8.8452 2.00000 104 -8.7242 2.00000 105 -8.7036 2.00000 106 -8.5050 2.00000 107 -7.9859 2.00000 108 -7.9784 2.00000 109 -7.8758 2.00000 110 -7.8045 2.00000 111 -7.7678 2.00000 112 -7.7565 2.00000 113 -7.7266 2.00000 114 -7.6533 2.00000 115 -7.6481 2.00000 116 -7.5855 2.00000 117 -7.5432 2.00000 118 -7.5116 2.00000 119 -7.4772 2.00000 120 -7.4709 2.00000 121 -7.4202 2.00000 122 -7.4003 2.00000 123 -7.3124 2.00000 124 -7.2948 2.00000 125 -7.1456 2.00000 126 -7.0141 2.00000 127 -6.9941 2.00000 128 -6.9002 2.00000 129 -6.8175 2.00000 130 -6.7911 2.00000 131 -6.6442 2.00000 132 -6.6070 2.00000 133 -6.6064 2.00000 134 -6.5356 2.00000 135 -6.5053 2.00000 136 -6.4298 2.00000 137 -6.4079 2.00000 138 -6.3016 2.00000 139 -6.2375 2.00000 140 -6.1990 2.00000 141 -6.1832 2.00000 142 -6.1154 2.00000 143 -6.0918 2.00000 144 -6.0767 2.00000 145 -5.9456 2.00000 146 -5.9410 2.00000 147 -5.8941 2.00000 148 -5.8517 2.00000 149 -5.6878 2.00000 150 -5.6738 2.00000 151 -5.4130 2.00000 152 -5.3545 2.00000 153 -5.3101 2.00000 154 -5.2925 2.00000 155 -5.0738 2.00000 156 -5.0219 2.00000 157 -4.8879 2.00000 158 -4.7680 2.00000 159 -4.6971 2.00000 160 -4.6147 2.00000 161 -4.5978 2.00000 162 -4.5510 2.00000 163 -4.4182 2.00000 164 -4.3107 2.00000 165 -4.2189 2.00000 166 -4.0570 2.00000 167 -4.0460 2.00000 168 -3.9491 2.00000 169 -3.9300 2.00000 170 -3.7004 2.00000 171 -3.6705 2.00000 172 -3.6491 2.00000 173 -3.6209 2.00000 174 -3.5406 2.00000 175 -3.4822 2.00000 176 -3.4580 2.00000 177 -3.4535 2.00000 178 -3.3639 2.00000 179 -3.3530 2.00000 180 -3.2930 2.00000 181 -3.2495 2.00000 182 -3.2390 2.00000 183 -3.2013 2.00000 184 -3.1281 2.00000 185 -3.1277 2.00000 186 -3.1124 2.00000 187 -3.0929 2.00000 188 -3.0771 2.00000 189 -3.0696 2.00000 190 -3.0293 2.00000 191 -2.9864 2.00000 192 -2.9494 2.00000 193 -2.9480 2.00000 194 -2.9077 2.00000 195 -2.8770 2.00000 196 -2.8644 2.00000 197 -2.8013 2.00000 198 -2.7980 2.00000 199 -2.7666 2.00000 200 -2.7137 2.00000 201 -2.6525 2.00000 202 -2.6495 2.00000 203 -2.5945 2.00000 204 -2.5541 2.00000 205 -2.5496 2.00000 206 -2.5430 2.00000 207 -2.5375 2.00000 208 -2.4837 2.00000 209 -2.4668 2.00000 210 -2.4040 2.00000 211 -2.3827 2.00000 212 -2.3722 2.00000 213 -2.3665 2.00000 214 -2.3409 2.00000 215 -2.2826 2.00000 216 -2.2793 2.00000 217 -2.2629 2.00000 218 -2.2350 2.00000 219 -2.2118 2.00000 220 -2.1794 2.00000 221 -2.1408 2.00000 222 -2.1388 2.00000 223 -2.0890 2.00000 224 -2.0147 2.00000 225 -1.8549 2.00000 226 -1.8535 2.00000 227 -1.8022 2.00000 228 -1.7686 2.00000 229 -1.6878 2.00000 230 -1.6572 2.00000 231 -1.6380 2.00000 232 -1.6229 2.00000 233 -1.5895 2.00000 234 -1.5577 2.00000 235 -1.4534 2.00000 236 -1.4453 2.00000 237 -1.4394 2.00000 238 -1.4142 2.00000 239 -1.3891 2.00000 240 -1.3726 2.00000 241 -1.3221 2.00000 242 -1.2929 2.00000 243 -1.2892 2.00000 244 -1.2832 2.00000 245 -1.2581 2.00000 246 -1.1594 2.00000 247 -1.1164 2.00000 248 -1.0732 2.00000 249 -1.0702 2.00000 250 -1.0502 2.00000 251 -1.0394 2.00000 252 -1.0337 2.00000 253 -1.0263 2.00000 254 -0.9883 2.00000 255 -0.9860 2.00000 256 -0.9450 2.00000 257 -0.8983 2.00000 258 -0.8943 2.00000 259 -0.8746 2.00000 260 -0.8470 2.00000 261 -0.8307 2.00000 262 -0.8222 2.00000 263 -0.8213 2.00000 264 -0.7825 2.00000 265 -0.7817 2.00000 266 -0.7330 2.00000 267 -0.7323 2.00000 268 -0.7111 2.00000 269 -0.7082 2.00000 270 -0.6981 2.00000 271 -0.6590 2.00000 272 -0.6250 2.00000 273 -0.6040 2.00000 274 -0.5929 2.00000 275 -0.5329 2.00000 276 -0.5224 2.00000 277 -0.5053 2.00000 278 -0.4579 2.00000 279 -0.4352 2.00000 280 -0.3841 2.00000 281 4.6844 0.00000 282 4.7449 0.00000 283 5.2189 0.00000 284 5.7256 0.00000 285 6.0752 0.00000 286 6.2681 0.00000 287 6.3097 0.00000 288 6.3718 0.00000 289 6.6629 0.00000 290 6.7383 0.00000 291 7.1396 0.00000 292 7.1467 0.00000 293 7.1574 0.00000 294 7.1798 0.00000 295 7.3228 0.00000 296 7.3733 0.00000 297 7.4091 0.00000 298 7.4135 0.00000 299 7.4215 0.00000 300 7.4885 0.00000 301 7.5784 0.00000 302 7.6062 0.00000 303 7.6726 0.00000 304 7.7507 0.00000 305 7.7760 0.00000 306 7.7768 0.00000 307 7.7868 0.00000 308 7.8426 0.00000 309 7.8792 0.00000 310 7.9215 0.00000 311 7.9272 0.00000 312 7.9682 0.00000 313 8.0105 0.00000 314 8.0298 0.00000 315 8.0898 0.00000 316 8.1533 0.00000 317 8.2027 0.00000 318 8.2138 0.00000 319 8.2548 0.00000 320 8.2617 0.00000 321 8.2874 0.00000 322 8.2902 0.00000 323 8.2982 0.00000 324 8.4072 0.00000 325 8.4205 0.00000 326 8.5023 0.00000 327 8.5149 0.00000 328 8.5447 0.00000 329 8.5571 0.00000 330 8.5744 0.00000 331 8.5876 0.00000 332 8.5978 0.00000 333 8.6094 0.00000 334 8.7138 0.00000 335 8.7246 0.00000 336 8.7469 0.00000 337 8.7763 0.00000 338 8.8514 0.00000 339 8.8535 0.00000 340 8.8551 0.00000 341 8.8669 0.00000 342 8.9586 0.00000 343 8.9844 0.00000 344 9.0166 0.00000 345 9.0190 0.00000 346 9.0727 0.00000 347 9.0793 0.00000 348 9.1207 0.00000 349 9.1509 0.00000 350 9.2444 0.00000 351 9.2739 0.00000 352 9.2773 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9399 2.00000 2 -27.9399 2.00000 3 -27.6199 2.00000 4 -27.6178 2.00000 5 -27.6154 2.00000 6 -27.6129 2.00000 7 -27.6099 2.00000 8 -27.6095 2.00000 9 -23.3527 2.00000 10 -23.3425 2.00000 11 -23.2887 2.00000 12 -23.2856 2.00000 13 -23.0702 2.00000 14 -23.0629 2.00000 15 -23.0098 2.00000 16 -23.0037 2.00000 17 -21.0567 2.00000 18 -21.0560 2.00000 19 -21.0412 2.00000 20 -21.0350 2.00000 21 -19.9559 2.00000 22 -19.8989 2.00000 23 -19.8935 2.00000 24 -19.8644 2.00000 25 -19.8489 2.00000 26 -19.8266 2.00000 27 -19.8182 2.00000 28 -19.7717 2.00000 29 -19.6694 2.00000 30 -19.6656 2.00000 31 -19.6629 2.00000 32 -19.6612 2.00000 33 -19.6287 2.00000 34 -19.6246 2.00000 35 -19.4091 2.00000 36 -19.3353 2.00000 37 -19.3041 2.00000 38 -19.2694 2.00000 39 -19.2110 2.00000 40 -19.2094 2.00000 41 -19.1966 2.00000 42 -19.1888 2.00000 43 -19.0533 2.00000 44 -19.0458 2.00000 45 -19.0431 2.00000 46 -19.0387 2.00000 47 -19.0165 2.00000 48 -18.9583 2.00000 49 -18.9519 2.00000 50 -18.9299 2.00000 51 -18.9298 2.00000 52 -18.9253 2.00000 53 -18.9058 2.00000 54 -18.8848 2.00000 55 -18.8166 2.00000 56 -18.7893 2.00000 57 -18.7886 2.00000 58 -18.7612 2.00000 59 -18.7257 2.00000 60 -18.6834 2.00000 61 -18.6623 2.00000 62 -18.6227 2.00000 63 -13.4767 2.00000 64 -13.4762 2.00000 65 -13.1179 2.00000 66 -13.1177 2.00000 67 -12.9726 2.00000 68 -12.9695 2.00000 69 -12.8400 2.00000 70 -12.8372 2.00000 71 -11.4653 2.00000 72 -11.4639 2.00000 73 -11.4442 2.00000 74 -11.4425 2.00000 75 -11.4275 2.00000 76 -11.4269 2.00000 77 -11.2179 2.00000 78 -11.2141 2.00000 79 -11.1717 2.00000 80 -11.1647 2.00000 81 -11.1571 2.00000 82 -11.1464 2.00000 83 -11.1439 2.00000 84 -11.1403 2.00000 85 -11.1366 2.00000 86 -11.1329 2.00000 87 -11.1159 2.00000 88 -11.1133 2.00000 89 -11.1106 2.00000 90 -11.1022 2.00000 91 -11.0991 2.00000 92 -11.0935 2.00000 93 -11.0814 2.00000 94 -11.0789 2.00000 95 -9.5403 2.00000 96 -9.5280 2.00000 97 -9.3812 2.00000 98 -9.1599 2.00000 99 -9.1515 2.00000 100 -9.0752 2.00000 101 -8.9515 2.00000 102 -8.8510 2.00000 103 -8.8316 2.00000 104 -8.8097 2.00000 105 -8.7849 2.00000 106 -8.6710 2.00000 107 -7.9808 2.00000 108 -7.9774 2.00000 109 -7.8498 2.00000 110 -7.7825 2.00000 111 -7.7797 2.00000 112 -7.7723 2.00000 113 -7.7501 2.00000 114 -7.6797 2.00000 115 -7.6414 2.00000 116 -7.5780 2.00000 117 -7.5310 2.00000 118 -7.5182 2.00000 119 -7.4458 2.00000 120 -7.4191 2.00000 121 -7.3943 2.00000 122 -7.3886 2.00000 123 -7.3485 2.00000 124 -7.3093 2.00000 125 -7.1949 2.00000 126 -7.0254 2.00000 127 -6.8839 2.00000 128 -6.8537 2.00000 129 -6.8020 2.00000 130 -6.7608 2.00000 131 -6.6609 2.00000 132 -6.6518 2.00000 133 -6.5608 2.00000 134 -6.4959 2.00000 135 -6.4888 2.00000 136 -6.3954 2.00000 137 -6.3347 2.00000 138 -6.3150 2.00000 139 -6.2756 2.00000 140 -6.2639 2.00000 141 -6.2393 2.00000 142 -6.1343 2.00000 143 -6.1148 2.00000 144 -6.0914 2.00000 145 -5.9762 2.00000 146 -5.9002 2.00000 147 -5.8894 2.00000 148 -5.8887 2.00000 149 -5.7122 2.00000 150 -5.6389 2.00000 151 -5.3734 2.00000 152 -5.3175 2.00000 153 -5.3142 2.00000 154 -5.2801 2.00000 155 -5.0969 2.00000 156 -5.0311 2.00000 157 -4.9203 2.00000 158 -4.7363 2.00000 159 -4.6753 2.00000 160 -4.6749 2.00000 161 -4.6414 2.00000 162 -4.4940 2.00000 163 -4.4302 2.00000 164 -4.2900 2.00000 165 -4.2334 2.00000 166 -4.0495 2.00000 167 -4.0460 2.00000 168 -3.9287 2.00000 169 -3.9253 2.00000 170 -3.7145 2.00000 171 -3.6918 2.00000 172 -3.6912 2.00000 173 -3.5875 2.00000 174 -3.4761 2.00000 175 -3.4753 2.00000 176 -3.4699 2.00000 177 -3.4205 2.00000 178 -3.4020 2.00000 179 -3.3635 2.00000 180 -3.2672 2.00000 181 -3.2288 2.00000 182 -3.2278 2.00000 183 -3.1972 2.00000 184 -3.1689 2.00000 185 -3.1212 2.00000 186 -3.0938 2.00000 187 -3.0615 2.00000 188 -3.0456 2.00000 189 -3.0290 2.00000 190 -3.0031 2.00000 191 -2.9995 2.00000 192 -2.9812 2.00000 193 -2.9729 2.00000 194 -2.9352 2.00000 195 -2.8452 2.00000 196 -2.8207 2.00000 197 -2.8113 2.00000 198 -2.7849 2.00000 199 -2.7509 2.00000 200 -2.7241 2.00000 201 -2.7158 2.00000 202 -2.7137 2.00000 203 -2.6278 2.00000 204 -2.6254 2.00000 205 -2.5890 2.00000 206 -2.5802 2.00000 207 -2.5334 2.00000 208 -2.5182 2.00000 209 -2.5041 2.00000 210 -2.4360 2.00000 211 -2.3958 2.00000 212 -2.3322 2.00000 213 -2.3179 2.00000 214 -2.2829 2.00000 215 -2.2807 2.00000 216 -2.2639 2.00000 217 -2.2637 2.00000 218 -2.1884 2.00000 219 -2.1651 2.00000 220 -2.1552 2.00000 221 -2.1253 2.00000 222 -2.0756 2.00000 223 -2.0242 2.00000 224 -1.9310 2.00000 225 -1.8480 2.00000 226 -1.8292 2.00000 227 -1.8223 2.00000 228 -1.8002 2.00000 229 -1.7077 2.00000 230 -1.6986 2.00000 231 -1.6061 2.00000 232 -1.5968 2.00000 233 -1.5932 2.00000 234 -1.5586 2.00000 235 -1.5174 2.00000 236 -1.5135 2.00000 237 -1.4400 2.00000 238 -1.4253 2.00000 239 -1.4078 2.00000 240 -1.3739 2.00000 241 -1.3617 2.00000 242 -1.3389 2.00000 243 -1.2820 2.00000 244 -1.2687 2.00000 245 -1.1691 2.00000 246 -1.1590 2.00000 247 -1.1444 2.00000 248 -1.1011 2.00000 249 -1.0816 2.00000 250 -1.0510 2.00000 251 -1.0397 2.00000 252 -1.0313 2.00000 253 -1.0104 2.00000 254 -1.0015 2.00000 255 -0.9673 2.00000 256 -0.9665 2.00000 257 -0.9230 2.00000 258 -0.9204 2.00000 259 -0.8800 2.00000 260 -0.8712 2.00000 261 -0.8591 2.00000 262 -0.8206 2.00000 263 -0.7910 2.00000 264 -0.7822 2.00000 265 -0.7649 2.00000 266 -0.7562 2.00000 267 -0.7449 2.00000 268 -0.7288 2.00000 269 -0.7231 2.00000 270 -0.6762 2.00000 271 -0.6602 2.00000 272 -0.6497 2.00000 273 -0.6252 2.00000 274 -0.5898 2.00000 275 -0.5048 2.00000 276 -0.5000 2.00000 277 -0.4966 2.00000 278 -0.4766 2.00000 279 -0.4301 2.00000 280 -0.3900 2.00000 281 4.7595 0.00000 282 4.8020 0.00000 283 5.4383 0.00000 284 5.7666 0.00000 285 6.0046 0.00000 286 6.1201 0.00000 287 6.4323 0.00000 288 6.4519 0.00000 289 6.7381 0.00000 290 6.8459 0.00000 291 6.9052 0.00000 292 6.9062 0.00000 293 7.0338 0.00000 294 7.0529 0.00000 295 7.2790 0.00000 296 7.3211 0.00000 297 7.3375 0.00000 298 7.3602 0.00000 299 7.4301 0.00000 300 7.4896 0.00000 301 7.4940 0.00000 302 7.5945 0.00000 303 7.6370 0.00000 304 7.7270 0.00000 305 7.7294 0.00000 306 7.7415 0.00000 307 7.7431 0.00000 308 7.8583 0.00000 309 7.9172 0.00000 310 7.9329 0.00000 311 8.0199 0.00000 312 8.0452 0.00000 313 8.0567 0.00000 314 8.0980 0.00000 315 8.1065 0.00000 316 8.1429 0.00000 317 8.1691 0.00000 318 8.1898 0.00000 319 8.2030 0.00000 320 8.2329 0.00000 321 8.2736 0.00000 322 8.3925 0.00000 323 8.4136 0.00000 324 8.4236 0.00000 325 8.4450 0.00000 326 8.5011 0.00000 327 8.5013 0.00000 328 8.5500 0.00000 329 8.5697 0.00000 330 8.5980 0.00000 331 8.6140 0.00000 332 8.6524 0.00000 333 8.7179 0.00000 334 8.7539 0.00000 335 8.7568 0.00000 336 8.7904 0.00000 337 8.8228 0.00000 338 8.8369 0.00000 339 8.9158 0.00000 340 8.9222 0.00000 341 8.9568 0.00000 342 9.0356 0.00000 343 9.0417 0.00000 344 9.0525 0.00000 345 9.0784 0.00000 346 9.0939 0.00000 347 9.1030 0.00000 348 9.1997 0.00000 349 9.2157 0.00000 350 9.2451 0.00000 351 9.2506 0.00000 352 9.2807 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9399 2.00000 2 -27.9399 2.00000 3 -27.6191 2.00000 4 -27.6191 2.00000 5 -27.6139 2.00000 6 -27.6139 2.00000 7 -27.6097 2.00000 8 -27.6097 2.00000 9 -23.3518 2.00000 10 -23.3435 2.00000 11 -23.2897 2.00000 12 -23.2847 2.00000 13 -23.0708 2.00000 14 -23.0623 2.00000 15 -23.0093 2.00000 16 -23.0044 2.00000 17 -21.0570 2.00000 18 -21.0560 2.00000 19 -21.0413 2.00000 20 -21.0351 2.00000 21 -19.9566 2.00000 22 -19.8963 2.00000 23 -19.8912 2.00000 24 -19.8688 2.00000 25 -19.8536 2.00000 26 -19.8225 2.00000 27 -19.8163 2.00000 28 -19.7737 2.00000 29 -19.6693 2.00000 30 -19.6676 2.00000 31 -19.6617 2.00000 32 -19.6607 2.00000 33 -19.6266 2.00000 34 -19.6266 2.00000 35 -19.4087 2.00000 36 -19.3364 2.00000 37 -19.3058 2.00000 38 -19.2651 2.00000 39 -19.2150 2.00000 40 -19.2066 2.00000 41 -19.1990 2.00000 42 -19.1879 2.00000 43 -19.0530 2.00000 44 -19.0457 2.00000 45 -19.0439 2.00000 46 -19.0384 2.00000 47 -19.0194 2.00000 48 -18.9560 2.00000 49 -18.9466 2.00000 50 -18.9316 2.00000 51 -18.9284 2.00000 52 -18.9281 2.00000 53 -18.9065 2.00000 54 -18.8868 2.00000 55 -18.8163 2.00000 56 -18.7891 2.00000 57 -18.7888 2.00000 58 -18.7608 2.00000 59 -18.7258 2.00000 60 -18.6835 2.00000 61 -18.6623 2.00000 62 -18.6229 2.00000 63 -13.4767 2.00000 64 -13.4763 2.00000 65 -13.1179 2.00000 66 -13.1177 2.00000 67 -12.9716 2.00000 68 -12.9706 2.00000 69 -12.8388 2.00000 70 -12.8382 2.00000 71 -11.4652 2.00000 72 -11.4643 2.00000 73 -11.4439 2.00000 74 -11.4429 2.00000 75 -11.4274 2.00000 76 -11.4270 2.00000 77 -11.2164 2.00000 78 -11.2161 2.00000 79 -11.1682 2.00000 80 -11.1681 2.00000 81 -11.1538 2.00000 82 -11.1537 2.00000 83 -11.1418 2.00000 84 -11.1412 2.00000 85 -11.1331 2.00000 86 -11.1326 2.00000 87 -11.1174 2.00000 88 -11.1170 2.00000 89 -11.1014 2.00000 90 -11.1010 2.00000 91 -11.1005 2.00000 92 -11.1004 2.00000 93 -11.0796 2.00000 94 -11.0792 2.00000 95 -9.5396 2.00000 96 -9.5280 2.00000 97 -9.3846 2.00000 98 -9.1577 2.00000 99 -9.1448 2.00000 100 -9.0672 2.00000 101 -8.9501 2.00000 102 -8.8695 2.00000 103 -8.8383 2.00000 104 -8.8137 2.00000 105 -8.7854 2.00000 106 -8.6546 2.00000 107 -7.9804 2.00000 108 -7.9792 2.00000 109 -7.8417 2.00000 110 -7.8037 2.00000 111 -7.7705 2.00000 112 -7.7603 2.00000 113 -7.7353 2.00000 114 -7.7322 2.00000 115 -7.5879 2.00000 116 -7.5783 2.00000 117 -7.5505 2.00000 118 -7.4854 2.00000 119 -7.4819 2.00000 120 -7.4343 2.00000 121 -7.3985 2.00000 122 -7.3892 2.00000 123 -7.3409 2.00000 124 -7.2931 2.00000 125 -7.2005 2.00000 126 -7.0445 2.00000 127 -6.8958 2.00000 128 -6.8683 2.00000 129 -6.7622 2.00000 130 -6.7390 2.00000 131 -6.6545 2.00000 132 -6.6446 2.00000 133 -6.5561 2.00000 134 -6.5341 2.00000 135 -6.4998 2.00000 136 -6.4070 2.00000 137 -6.3158 2.00000 138 -6.3115 2.00000 139 -6.2790 2.00000 140 -6.2576 2.00000 141 -6.2330 2.00000 142 -6.1369 2.00000 143 -6.1252 2.00000 144 -6.0947 2.00000 145 -5.9710 2.00000 146 -5.9159 2.00000 147 -5.8820 2.00000 148 -5.8706 2.00000 149 -5.6955 2.00000 150 -5.6551 2.00000 151 -5.3722 2.00000 152 -5.3285 2.00000 153 -5.3239 2.00000 154 -5.2750 2.00000 155 -5.0692 2.00000 156 -5.0661 2.00000 157 -4.8982 2.00000 158 -4.7327 2.00000 159 -4.7119 2.00000 160 -4.6446 2.00000 161 -4.6257 2.00000 162 -4.4876 2.00000 163 -4.4541 2.00000 164 -4.2930 2.00000 165 -4.2311 2.00000 166 -4.0610 2.00000 167 -4.0430 2.00000 168 -3.9327 2.00000 169 -3.9229 2.00000 170 -3.7707 2.00000 171 -3.7117 2.00000 172 -3.6072 2.00000 173 -3.6008 2.00000 174 -3.4807 2.00000 175 -3.4490 2.00000 176 -3.4475 2.00000 177 -3.4336 2.00000 178 -3.4274 2.00000 179 -3.3654 2.00000 180 -3.2782 2.00000 181 -3.2286 2.00000 182 -3.2268 2.00000 183 -3.1542 2.00000 184 -3.1464 2.00000 185 -3.1257 2.00000 186 -3.1062 2.00000 187 -3.0707 2.00000 188 -3.0497 2.00000 189 -3.0489 2.00000 190 -3.0268 2.00000 191 -3.0116 2.00000 192 -2.9950 2.00000 193 -2.9685 2.00000 194 -2.8740 2.00000 195 -2.8720 2.00000 196 -2.8234 2.00000 197 -2.8060 2.00000 198 -2.7636 2.00000 199 -2.7449 2.00000 200 -2.7338 2.00000 201 -2.7046 2.00000 202 -2.6749 2.00000 203 -2.6457 2.00000 204 -2.6439 2.00000 205 -2.6265 2.00000 206 -2.5764 2.00000 207 -2.5324 2.00000 208 -2.5047 2.00000 209 -2.4690 2.00000 210 -2.4153 2.00000 211 -2.3984 2.00000 212 -2.3421 2.00000 213 -2.3271 2.00000 214 -2.2945 2.00000 215 -2.2903 2.00000 216 -2.2740 2.00000 217 -2.2180 2.00000 218 -2.2112 2.00000 219 -2.1807 2.00000 220 -2.1502 2.00000 221 -2.1371 2.00000 222 -2.0862 2.00000 223 -2.0182 2.00000 224 -1.9328 2.00000 225 -1.8505 2.00000 226 -1.8438 2.00000 227 -1.8135 2.00000 228 -1.8026 2.00000 229 -1.7183 2.00000 230 -1.6803 2.00000 231 -1.6098 2.00000 232 -1.6097 2.00000 233 -1.5743 2.00000 234 -1.5679 2.00000 235 -1.5265 2.00000 236 -1.5044 2.00000 237 -1.4456 2.00000 238 -1.4199 2.00000 239 -1.4095 2.00000 240 -1.3716 2.00000 241 -1.3424 2.00000 242 -1.3406 2.00000 243 -1.2856 2.00000 244 -1.2793 2.00000 245 -1.1868 2.00000 246 -1.1624 2.00000 247 -1.1378 2.00000 248 -1.0717 2.00000 249 -1.0558 2.00000 250 -1.0553 2.00000 251 -1.0377 2.00000 252 -1.0368 2.00000 253 -1.0138 2.00000 254 -1.0137 2.00000 255 -1.0007 2.00000 256 -0.9764 2.00000 257 -0.9291 2.00000 258 -0.8850 2.00000 259 -0.8825 2.00000 260 -0.8531 2.00000 261 -0.8412 2.00000 262 -0.8397 2.00000 263 -0.8012 2.00000 264 -0.7802 2.00000 265 -0.7565 2.00000 266 -0.7541 2.00000 267 -0.7394 2.00000 268 -0.7366 2.00000 269 -0.7071 2.00000 270 -0.6763 2.00000 271 -0.6759 2.00000 272 -0.6339 2.00000 273 -0.6262 2.00000 274 -0.6211 2.00000 275 -0.5445 2.00000 276 -0.4846 2.00000 277 -0.4794 2.00000 278 -0.4615 2.00000 279 -0.4267 2.00000 280 -0.4059 2.00000 281 4.8317 0.00000 282 4.8872 0.00000 283 5.3099 0.00000 284 5.6593 0.00000 285 6.1067 0.00000 286 6.1965 0.00000 287 6.2268 0.00000 288 6.3220 0.00000 289 6.7102 0.00000 290 6.8227 0.00000 291 6.9447 0.00000 292 6.9551 0.00000 293 7.1424 0.00000 294 7.2214 0.00000 295 7.2246 0.00000 296 7.3385 0.00000 297 7.3583 0.00000 298 7.3773 0.00000 299 7.4560 0.00000 300 7.5158 0.00000 301 7.5403 0.00000 302 7.5742 0.00000 303 7.5893 0.00000 304 7.7177 0.00000 305 7.7780 0.00000 306 7.7962 0.00000 307 7.8036 0.00000 308 7.8685 0.00000 309 7.9166 0.00000 310 7.9530 0.00000 311 7.9669 0.00000 312 7.9968 0.00000 313 8.0428 0.00000 314 8.0587 0.00000 315 8.0602 0.00000 316 8.1386 0.00000 317 8.1518 0.00000 318 8.1852 0.00000 319 8.2377 0.00000 320 8.2700 0.00000 321 8.2724 0.00000 322 8.3340 0.00000 323 8.3682 0.00000 324 8.4078 0.00000 325 8.4343 0.00000 326 8.4554 0.00000 327 8.4950 0.00000 328 8.5159 0.00000 329 8.5461 0.00000 330 8.6031 0.00000 331 8.6202 0.00000 332 8.6507 0.00000 333 8.7132 0.00000 334 8.7613 0.00000 335 8.7805 0.00000 336 8.7973 0.00000 337 8.8268 0.00000 338 8.8902 0.00000 339 8.9044 0.00000 340 8.9307 0.00000 341 8.9334 0.00000 342 8.9726 0.00000 343 9.0215 0.00000 344 9.0627 0.00000 345 9.0879 0.00000 346 9.0921 0.00000 347 9.1214 0.00000 348 9.1887 0.00000 349 9.2171 0.00000 350 9.2691 0.00000 351 9.2824 0.00000 352 9.3001 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9399 2.00000 2 -27.9399 2.00000 3 -27.6199 2.00000 4 -27.6178 2.00000 5 -27.6154 2.00000 6 -27.6129 2.00000 7 -27.6099 2.00000 8 -27.6095 2.00000 9 -23.3508 2.00000 10 -23.3444 2.00000 11 -23.2908 2.00000 12 -23.2837 2.00000 13 -23.0715 2.00000 14 -23.0616 2.00000 15 -23.0087 2.00000 16 -23.0051 2.00000 17 -21.0569 2.00000 18 -21.0560 2.00000 19 -21.0413 2.00000 20 -21.0351 2.00000 21 -19.9570 2.00000 22 -19.8944 2.00000 23 -19.8880 2.00000 24 -19.8705 2.00000 25 -19.8608 2.00000 26 -19.8165 2.00000 27 -19.8165 2.00000 28 -19.7757 2.00000 29 -19.6714 2.00000 30 -19.6651 2.00000 31 -19.6631 2.00000 32 -19.6597 2.00000 33 -19.6272 2.00000 34 -19.6257 2.00000 35 -19.4083 2.00000 36 -19.3375 2.00000 37 -19.3078 2.00000 38 -19.2597 2.00000 39 -19.2185 2.00000 40 -19.2040 2.00000 41 -19.2026 2.00000 42 -19.1872 2.00000 43 -19.0537 2.00000 44 -19.0447 2.00000 45 -19.0445 2.00000 46 -19.0374 2.00000 47 -19.0228 2.00000 48 -18.9477 2.00000 49 -18.9465 2.00000 50 -18.9340 2.00000 51 -18.9274 2.00000 52 -18.9264 2.00000 53 -18.9109 2.00000 54 -18.8886 2.00000 55 -18.8156 2.00000 56 -18.7891 2.00000 57 -18.7891 2.00000 58 -18.7608 2.00000 59 -18.7255 2.00000 60 -18.6835 2.00000 61 -18.6623 2.00000 62 -18.6231 2.00000 63 -13.4771 2.00000 64 -13.4759 2.00000 65 -13.1179 2.00000 66 -13.1176 2.00000 67 -12.9717 2.00000 68 -12.9704 2.00000 69 -12.8405 2.00000 70 -12.8365 2.00000 71 -11.4650 2.00000 72 -11.4646 2.00000 73 -11.4452 2.00000 74 -11.4415 2.00000 75 -11.4272 2.00000 76 -11.4272 2.00000 77 -11.2184 2.00000 78 -11.2134 2.00000 79 -11.1713 2.00000 80 -11.1655 2.00000 81 -11.1569 2.00000 82 -11.1466 2.00000 83 -11.1435 2.00000 84 -11.1414 2.00000 85 -11.1373 2.00000 86 -11.1326 2.00000 87 -11.1160 2.00000 88 -11.1131 2.00000 89 -11.1121 2.00000 90 -11.1017 2.00000 91 -11.0998 2.00000 92 -11.0928 2.00000 93 -11.0812 2.00000 94 -11.0785 2.00000 95 -9.5416 2.00000 96 -9.5281 2.00000 97 -9.3811 2.00000 98 -9.1502 2.00000 99 -9.1451 2.00000 100 -9.0568 2.00000 101 -8.9746 2.00000 102 -8.8537 2.00000 103 -8.8409 2.00000 104 -8.8076 2.00000 105 -8.7997 2.00000 106 -8.6545 2.00000 107 -7.9844 2.00000 108 -7.9766 2.00000 109 -7.8329 2.00000 110 -7.8326 2.00000 111 -7.7576 2.00000 112 -7.7523 2.00000 113 -7.7289 2.00000 114 -7.6802 2.00000 115 -7.6437 2.00000 116 -7.5604 2.00000 117 -7.5562 2.00000 118 -7.4992 2.00000 119 -7.4787 2.00000 120 -7.4612 2.00000 121 -7.4165 2.00000 122 -7.4040 2.00000 123 -7.3157 2.00000 124 -7.2763 2.00000 125 -7.1717 2.00000 126 -7.0454 2.00000 127 -6.9216 2.00000 128 -6.8233 2.00000 129 -6.8092 2.00000 130 -6.7262 2.00000 131 -6.6400 2.00000 132 -6.6344 2.00000 133 -6.5779 2.00000 134 -6.5291 2.00000 135 -6.5214 2.00000 136 -6.4076 2.00000 137 -6.3186 2.00000 138 -6.2933 2.00000 139 -6.2801 2.00000 140 -6.2543 2.00000 141 -6.2280 2.00000 142 -6.1665 2.00000 143 -6.1032 2.00000 144 -6.0907 2.00000 145 -5.9796 2.00000 146 -5.9230 2.00000 147 -5.8770 2.00000 148 -5.8474 2.00000 149 -5.6811 2.00000 150 -5.6801 2.00000 151 -5.3740 2.00000 152 -5.3729 2.00000 153 -5.2945 2.00000 154 -5.2594 2.00000 155 -5.0918 2.00000 156 -5.0456 2.00000 157 -4.8866 2.00000 158 -4.7887 2.00000 159 -4.6821 2.00000 160 -4.6262 2.00000 161 -4.6087 2.00000 162 -4.5199 2.00000 163 -4.4384 2.00000 164 -4.2962 2.00000 165 -4.2435 2.00000 166 -4.0598 2.00000 167 -4.0570 2.00000 168 -3.9284 2.00000 169 -3.9126 2.00000 170 -3.7274 2.00000 171 -3.7187 2.00000 172 -3.6765 2.00000 173 -3.5720 2.00000 174 -3.4872 2.00000 175 -3.4704 2.00000 176 -3.4682 2.00000 177 -3.4343 2.00000 178 -3.3900 2.00000 179 -3.3814 2.00000 180 -3.2788 2.00000 181 -3.2040 2.00000 182 -3.1787 2.00000 183 -3.1459 2.00000 184 -3.1444 2.00000 185 -3.1372 2.00000 186 -3.1088 2.00000 187 -3.0479 2.00000 188 -3.0385 2.00000 189 -3.0297 2.00000 190 -3.0288 2.00000 191 -3.0037 2.00000 192 -2.9989 2.00000 193 -2.9672 2.00000 194 -2.9614 2.00000 195 -2.8687 2.00000 196 -2.8330 2.00000 197 -2.8032 2.00000 198 -2.7374 2.00000 199 -2.7252 2.00000 200 -2.7190 2.00000 201 -2.7102 2.00000 202 -2.6678 2.00000 203 -2.6580 2.00000 204 -2.6569 2.00000 205 -2.6495 2.00000 206 -2.5565 2.00000 207 -2.5474 2.00000 208 -2.5094 2.00000 209 -2.4540 2.00000 210 -2.4510 2.00000 211 -2.3798 2.00000 212 -2.3769 2.00000 213 -2.3367 2.00000 214 -2.2780 2.00000 215 -2.2673 2.00000 216 -2.2479 2.00000 217 -2.2267 2.00000 218 -2.1986 2.00000 219 -2.1984 2.00000 220 -2.1470 2.00000 221 -2.1454 2.00000 222 -2.0804 2.00000 223 -2.0226 2.00000 224 -1.9276 2.00000 225 -1.8732 2.00000 226 -1.8350 2.00000 227 -1.8274 2.00000 228 -1.7986 2.00000 229 -1.7200 2.00000 230 -1.6692 2.00000 231 -1.6062 2.00000 232 -1.5931 2.00000 233 -1.5883 2.00000 234 -1.5537 2.00000 235 -1.5320 2.00000 236 -1.4939 2.00000 237 -1.4639 2.00000 238 -1.4432 2.00000 239 -1.4097 2.00000 240 -1.3648 2.00000 241 -1.3555 2.00000 242 -1.3289 2.00000 243 -1.3113 2.00000 244 -1.2669 2.00000 245 -1.1773 2.00000 246 -1.1697 2.00000 247 -1.0963 2.00000 248 -1.0886 2.00000 249 -1.0634 2.00000 250 -1.0576 2.00000 251 -1.0489 2.00000 252 -1.0311 2.00000 253 -1.0200 2.00000 254 -1.0158 2.00000 255 -0.9982 2.00000 256 -0.9851 2.00000 257 -0.8974 2.00000 258 -0.8835 2.00000 259 -0.8755 2.00000 260 -0.8648 2.00000 261 -0.8467 2.00000 262 -0.8086 2.00000 263 -0.8005 2.00000 264 -0.7884 2.00000 265 -0.7607 2.00000 266 -0.7551 2.00000 267 -0.7318 2.00000 268 -0.7313 2.00000 269 -0.7272 2.00000 270 -0.6942 2.00000 271 -0.6582 2.00000 272 -0.6355 2.00000 273 -0.6287 2.00000 274 -0.6143 2.00000 275 -0.5387 2.00000 276 -0.5042 2.00000 277 -0.5026 2.00000 278 -0.4536 2.00000 279 -0.4388 2.00000 280 -0.3763 2.00000 281 4.8635 0.00000 282 4.9208 0.00000 283 5.4089 0.00000 284 5.6513 0.00000 285 5.7733 0.00000 286 5.9897 0.00000 287 6.4994 0.00000 288 6.5029 0.00000 289 6.6432 0.00000 290 6.6467 0.00000 291 6.9311 0.00000 292 7.0550 0.00000 293 7.1644 0.00000 294 7.2270 0.00000 295 7.2629 0.00000 296 7.2752 0.00000 297 7.3539 0.00000 298 7.3901 0.00000 299 7.4390 0.00000 300 7.5252 0.00000 301 7.6345 0.00000 302 7.6794 0.00000 303 7.7379 0.00000 304 7.7608 0.00000 305 7.7666 0.00000 306 7.7781 0.00000 307 7.8277 0.00000 308 7.8561 0.00000 309 7.9097 0.00000 310 7.9337 0.00000 311 7.9890 0.00000 312 8.0219 0.00000 313 8.0416 0.00000 314 8.0438 0.00000 315 8.0469 0.00000 316 8.0696 0.00000 317 8.1363 0.00000 318 8.1848 0.00000 319 8.2099 0.00000 320 8.2384 0.00000 321 8.2499 0.00000 322 8.3013 0.00000 323 8.3329 0.00000 324 8.3587 0.00000 325 8.4078 0.00000 326 8.4590 0.00000 327 8.5654 0.00000 328 8.5811 0.00000 329 8.5926 0.00000 330 8.6032 0.00000 331 8.6188 0.00000 332 8.6487 0.00000 333 8.6803 0.00000 334 8.6973 0.00000 335 8.7107 0.00000 336 8.7784 0.00000 337 8.7790 0.00000 338 8.8029 0.00000 339 8.8727 0.00000 340 8.8756 0.00000 341 8.9536 0.00000 342 9.0429 0.00000 343 9.0889 0.00000 344 9.0923 0.00000 345 9.1293 0.00000 346 9.1501 0.00000 347 9.1992 0.00000 348 9.2098 0.00000 349 9.2200 0.00000 350 9.2214 0.00000 351 9.2371 0.00000 352 9.2917 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.161 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.161 -2.167 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.713 0.000 -0.000 -16.468 0.000 -0.000 -0.000 -0.001 0.000 -16.717 0.000 0.000 -16.471 0.000 -0.002 -0.003 -0.000 0.000 -16.714 -0.000 0.000 -16.469 -0.000 -0.000 -16.468 0.000 -0.000 -16.219 0.000 -0.000 -0.000 -0.001 0.000 -16.471 0.000 0.000 -16.222 0.000 -0.002 -0.003 -0.000 0.000 -16.469 -0.000 0.000 -16.220 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.002 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.000 0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.010 -0.054 0.000 0.010 0.055 0.000 0.000 0.001 -0.000 0.000 -0.006 0.222 0.000 0.065 0.131 0.000 -0.058 -0.098 0.000 0.000 -0.001 -0.003 0.000 0.000 0.000 3.395 0.000 0.000 -1.366 -0.000 0.000 0.048 0.006 0.000 0.000 0.000 -0.010 0.065 0.000 3.180 -0.089 0.000 -1.196 0.089 0.000 0.000 0.036 -0.005 -0.011 -0.054 0.131 0.000 -0.089 3.381 0.000 0.089 -1.361 0.000 0.000 -0.036 -0.022 0.017 0.000 0.000 -1.366 0.000 0.000 1.349 0.000 0.000 -0.037 -0.006 0.000 0.000 0.000 0.010 -0.058 -0.000 -1.196 0.089 0.000 1.220 -0.088 0.000 0.000 -0.030 0.008 0.010 0.055 -0.098 0.000 0.089 -1.361 0.000 -0.088 1.352 0.000 0.000 0.029 0.020 -0.011 0.000 0.000 0.048 0.000 0.000 -0.037 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.036 -0.036 0.000 -0.030 0.029 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.003 0.000 -0.005 -0.022 0.000 0.008 0.020 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.011 0.017 0.000 0.010 -0.011 0.000 0.000 -0.002 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2959086 Edisp (eV): -12.14484 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1146.08863 1146.08863 1146.08863 Ewald -5295.70889 -7670.93714 -8003.87876 -0.00000 -0.00000 109.41007 Hartree 5674.96864 4147.61841 4239.59138 -0.00003 -0.00001 120.15998 E(xc) -2508.84950 -2512.86948 -2515.30025 0.00018 0.00001 0.24305 Local -8549.67525 -4865.66864 -4711.13602 0.00184 0.00003 -238.56385 n-local -688.09341 -699.50379 -698.54092 -0.01236 -0.00076 0.72507 augment 151.59857 165.41011 169.65142 -0.00136 -0.00002 1.17986 Kinetic 10078.19876 10309.62677 10390.52398 0.06479 0.00625 10.02725 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.34840 -13.93355 -14.12894 -0.00000 0.00000 0.07858 ------------------------------------------------------------------------------------- Total -4.82085 5.83133 2.87052 0.00000 0.00000 3.26001 in kB -5.12657 6.20113 3.05256 0.00000 0.00000 3.46675 external pressure = 1.38 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1506.63 direct lattice vectors reciprocal lattice vectors 19.665438839 0.000000000 0.019196201 0.050846446 -0.061743157 0.004288339 9.832719419 8.098063342 0.009598101 0.000000000 0.123486315 0.000000000 -0.797838333 0.000000000 9.459896355 -0.000103179 0.000000000 0.105700701 length of vectors 19.665448208 12.738174641 9.493481188 0.080099741 0.123486315 0.105700752 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.147E+03 0.504E-05 0.523E+02 0.146E+03 0.163E-10 -.526E+02 0.137E+01 -.136E-19 0.301E+00 0.467E-02 -.109E-05 0.172E-03 0.147E+03 -.504E-05 -.523E+02 -.146E+03 -.715E-11 0.526E+02 -.137E+01 0.136E-19 -.301E+00 -.467E-02 0.109E-05 -.172E-03 -.155E+03 -.531E-05 0.550E+02 0.154E+03 -.696E-11 -.550E+02 0.119E+01 0.000E+00 0.265E-01 -.495E-02 0.117E-05 -.118E-02 0.155E+03 0.531E-05 -.550E+02 -.154E+03 0.665E-11 0.550E+02 -.119E+01 0.000E+00 -.265E-01 0.495E-02 -.117E-05 0.118E-02 -.428E+02 -.886E+02 -.514E+02 0.422E+02 0.876E+02 0.518E+02 0.571E+00 0.920E+00 -.409E+00 -.365E-03 0.197E-02 0.196E-02 0.428E+02 -.886E+02 0.514E+02 -.422E+02 0.876E+02 -.518E+02 -.571E+00 0.920E+00 0.409E+00 0.365E-03 0.197E-02 -.196E-02 0.428E+02 0.886E+02 0.514E+02 -.422E+02 -.876E+02 -.518E+02 -.571E+00 -.920E+00 0.409E+00 0.365E-03 -.197E-02 -.196E-02 -.428E+02 0.886E+02 -.514E+02 0.422E+02 -.876E+02 0.518E+02 0.571E+00 -.920E+00 -.409E+00 -.365E-03 -.197E-02 0.196E-02 0.569E-13 0.899E-15 -.300E-11 0.792E-12 -.957E-12 0.307E-12 -.124E-23 0.000E+00 0.331E-23 0.213E-13 -.873E-13 -.267E-12 0.226E-13 0.367E-13 0.203E-13 0.817E-12 -.198E-12 0.612E-12 0.132E-22 0.000E+00 0.827E-24 0.177E-12 0.166E-12 0.518E-12 -.637E-13 -.472E-15 -.286E-13 -.151E-11 0.705E-12 -.224E-12 0.414E-24 0.000E+00 0.000E+00 -.106E-12 -.392E-13 -.505E-12 -.777E-12 -.330E-13 0.220E-11 -.174E-11 -.153E-13 -.272E-12 -.103E-22 0.000E+00 0.000E+00 -.617E-13 0.180E-12 -.278E-12 0.360E+00 0.283E+01 -.360E+01 -.397E+00 -.247E+01 0.318E+01 0.200E-01 -.359E+00 0.381E+00 0.755E-04 -.114E-02 -.346E-03 -.360E+00 0.283E+01 0.360E+01 0.397E+00 -.247E+01 -.318E+01 -.200E-01 -.359E+00 -.381E+00 -.751E-04 -.114E-02 0.346E-03 -.360E+00 -.283E+01 0.360E+01 0.397E+00 0.247E+01 -.318E+01 -.200E-01 0.359E+00 -.381E+00 -.755E-04 0.114E-02 0.346E-03 0.360E+00 -.283E+01 -.360E+01 -.397E+00 0.247E+01 0.318E+01 0.200E-01 0.359E+00 0.381E+00 0.751E-04 0.114E-02 -.346E-03 -.487E+02 -.350E+01 -.154E+01 0.475E+02 0.222E+01 0.105E+01 0.120E+01 0.196E+01 0.747E+00 -.722E-03 -.597E-03 -.102E-02 0.487E+02 -.350E+01 0.154E+01 -.475E+02 0.222E+01 -.105E+01 -.120E+01 0.196E+01 -.747E+00 0.723E-03 -.596E-03 0.102E-02 0.487E+02 0.350E+01 0.154E+01 -.475E+02 -.222E+01 -.105E+01 -.120E+01 -.196E+01 -.747E+00 0.722E-03 0.597E-03 0.102E-02 -.487E+02 0.350E+01 -.154E+01 0.475E+02 -.222E+01 0.105E+01 0.120E+01 -.196E+01 0.747E+00 -.723E-03 0.596E-03 -.102E-02 0.556E+02 0.552E+01 0.878E+01 -.575E+02 -.464E+01 -.794E+01 0.184E+01 -.145E+01 -.951E+00 0.230E-02 -.430E-02 0.909E-03 -.556E+02 0.552E+01 -.878E+01 0.575E+02 -.464E+01 0.794E+01 -.184E+01 -.145E+01 0.951E+00 -.230E-02 -.430E-02 -.909E-03 -.556E+02 -.552E+01 -.878E+01 0.575E+02 0.464E+01 0.794E+01 -.184E+01 0.145E+01 0.951E+00 -.230E-02 0.430E-02 -.909E-03 0.556E+02 -.552E+01 0.878E+01 -.575E+02 0.464E+01 -.794E+01 0.184E+01 0.145E+01 -.951E+00 0.230E-02 0.430E-02 0.909E-03 0.925E+01 -.517E-05 -.574E+02 -.951E+01 0.334E-12 0.576E+02 0.193E+00 0.000E+00 -.188E+00 -.333E-02 0.857E-06 -.206E-03 -.925E+01 0.517E-05 0.574E+02 0.951E+01 0.123E-11 -.576E+02 -.193E+00 0.000E+00 0.188E+00 0.333E-02 -.857E-06 0.206E-03 -.288E+01 0.729E-06 0.830E+02 0.292E+01 -.439E-11 -.836E+02 -.152E+00 -.542E-19 0.477E+00 -.398E-02 0.757E-06 -.455E-03 0.288E+01 -.729E-06 -.830E+02 -.292E+01 0.264E-11 0.836E+02 0.152E+00 0.542E-19 -.477E+00 0.398E-02 -.757E-06 0.455E-03 0.768E+01 -.792E+02 0.236E+02 -.773E+01 0.793E+02 -.241E+02 0.913E-02 -.861E-01 0.433E+00 0.745E-03 0.277E-02 -.718E-03 -.768E+01 -.792E+02 -.236E+02 0.773E+01 0.793E+02 0.241E+02 -.913E-02 -.861E-01 -.433E+00 -.745E-03 0.278E-02 0.718E-03 -.768E+01 0.792E+02 -.236E+02 0.773E+01 -.793E+02 0.241E+02 -.913E-02 0.861E-01 -.433E+00 -.745E-03 -.277E-02 0.718E-03 0.768E+01 0.792E+02 0.236E+02 -.773E+01 -.793E+02 -.241E+02 0.913E-02 0.861E-01 0.433E+00 0.745E-03 -.278E-02 -.718E-03 0.143E+02 -.185E+03 0.124E+03 -.249E+02 0.220E+03 -.147E+03 0.106E+02 -.340E+02 0.232E+02 -.167E-02 -.280E-02 0.174E-03 -.143E+02 -.185E+03 -.124E+03 0.249E+02 0.220E+03 0.147E+03 -.106E+02 -.340E+02 -.232E+02 0.167E-02 -.280E-02 -.174E-03 -.143E+02 0.185E+03 -.124E+03 0.249E+02 -.220E+03 0.147E+03 -.106E+02 0.340E+02 -.232E+02 0.167E-02 0.280E-02 -.174E-03 0.143E+02 0.185E+03 0.124E+03 -.249E+02 -.220E+03 -.147E+03 0.106E+02 0.340E+02 0.232E+02 -.167E-02 0.280E-02 0.174E-03 0.118E+02 0.192E+03 0.131E+03 -.216E+02 -.226E+03 -.157E+03 0.985E+01 0.337E+02 0.260E+02 -.112E-02 -.289E-02 -.113E-02 -.118E+02 0.192E+03 -.131E+03 0.216E+02 -.226E+03 0.157E+03 -.985E+01 0.337E+02 -.260E+02 0.112E-02 -.289E-02 0.113E-02 -.118E+02 -.192E+03 -.131E+03 0.216E+02 0.226E+03 0.157E+03 -.985E+01 -.337E+02 -.260E+02 0.112E-02 0.289E-02 0.113E-02 0.118E+02 -.192E+03 0.131E+03 -.216E+02 0.226E+03 -.157E+03 0.985E+01 -.337E+02 0.260E+02 -.112E-02 0.289E-02 -.113E-02 0.310E+02 0.298E+02 -.213E+03 -.427E+02 -.355E+02 0.253E+03 0.118E+02 0.572E+01 -.394E+02 -.968E-03 -.517E-03 0.121E-02 -.310E+02 0.298E+02 0.213E+03 0.427E+02 -.355E+02 -.253E+03 -.118E+02 0.572E+01 0.394E+02 0.970E-03 -.517E-03 -.121E-02 -.310E+02 -.298E+02 0.213E+03 0.427E+02 0.355E+02 -.253E+03 -.118E+02 -.572E+01 0.394E+02 0.968E-03 0.517E-03 -.121E-02 0.310E+02 -.298E+02 -.213E+03 -.427E+02 0.355E+02 0.253E+03 0.118E+02 -.572E+01 -.394E+02 -.970E-03 0.517E-03 0.121E-02 -.484E+01 -.200E+03 0.810E+02 -.270E+01 0.235E+03 -.957E+02 0.772E+01 -.358E+02 0.149E+02 0.692E-03 0.170E-02 -.624E-03 0.484E+01 -.200E+03 -.810E+02 0.270E+01 0.235E+03 0.957E+02 -.772E+01 -.358E+02 -.149E+02 -.691E-03 0.170E-02 0.624E-03 0.484E+01 0.200E+03 -.810E+02 0.270E+01 -.235E+03 0.957E+02 -.772E+01 0.358E+02 -.149E+02 -.692E-03 -.170E-02 0.624E-03 -.484E+01 0.200E+03 0.810E+02 -.270E+01 -.235E+03 -.957E+02 0.772E+01 0.358E+02 0.149E+02 0.691E-03 -.170E-02 -.624E-03 0.475E+01 0.192E+03 0.982E+02 -.137E+02 -.225E+03 -.114E+03 0.919E+01 0.338E+02 0.164E+02 -.162E-02 -.524E-02 -.123E-02 -.475E+01 0.192E+03 -.982E+02 0.137E+02 -.225E+03 0.114E+03 -.919E+01 0.338E+02 -.164E+02 0.162E-02 -.524E-02 0.123E-02 -.475E+01 -.192E+03 -.982E+02 0.137E+02 0.225E+03 0.114E+03 -.919E+01 -.338E+02 -.164E+02 0.162E-02 0.524E-02 0.123E-02 0.475E+01 -.192E+03 0.982E+02 -.137E+02 0.225E+03 -.114E+03 0.919E+01 -.338E+02 0.164E+02 -.162E-02 0.524E-02 -.123E-02 0.192E+02 -.185E+02 -.218E+03 -.310E+02 0.225E+02 0.256E+03 0.119E+02 -.395E+01 -.374E+02 -.207E-02 -.466E-02 -.658E-04 -.192E+02 -.185E+02 0.218E+03 0.310E+02 0.225E+02 -.256E+03 -.119E+02 -.395E+01 0.374E+02 0.208E-02 -.466E-02 0.657E-04 -.192E+02 0.185E+02 0.218E+03 0.310E+02 -.225E+02 -.256E+03 -.119E+02 0.395E+01 0.374E+02 0.207E-02 0.466E-02 0.658E-04 0.192E+02 0.185E+02 -.218E+03 -.310E+02 -.225E+02 0.256E+03 0.119E+02 0.395E+01 -.374E+02 -.208E-02 0.466E-02 -.657E-04 -.246E+03 -.468E+02 -.108E+02 0.286E+03 0.528E+02 0.146E+02 -.400E+02 -.591E+01 -.380E+01 0.437E-03 0.211E-02 0.502E-04 0.246E+03 -.468E+02 0.108E+02 -.286E+03 0.528E+02 -.146E+02 0.400E+02 -.591E+01 0.380E+01 -.436E-03 0.212E-02 -.501E-04 0.246E+03 0.468E+02 0.108E+02 -.286E+03 -.528E+02 -.146E+02 0.400E+02 0.591E+01 0.380E+01 -.437E-03 -.211E-02 -.502E-04 -.246E+03 0.468E+02 -.108E+02 0.286E+03 -.528E+02 0.146E+02 -.400E+02 0.591E+01 -.380E+01 0.436E-03 -.212E-02 0.501E-04 -.277E+03 0.187E+02 -.745E+01 0.323E+03 -.196E+02 0.929E+01 -.463E+02 0.831E+00 -.188E+01 -.193E-02 -.446E-02 -.514E-03 0.277E+03 0.187E+02 0.745E+01 -.323E+03 -.196E+02 -.929E+01 0.463E+02 0.831E+00 0.188E+01 0.193E-02 -.446E-02 0.514E-03 0.277E+03 -.187E+02 0.745E+01 -.323E+03 0.196E+02 -.929E+01 0.463E+02 -.831E+00 0.188E+01 0.193E-02 0.446E-02 0.514E-03 -.277E+03 -.187E+02 -.745E+01 0.323E+03 0.196E+02 0.929E+01 -.463E+02 -.831E+00 -.188E+01 -.193E-02 0.446E-02 -.514E-03 -.313E+02 -.126E-05 -.105E+03 0.203E+02 -.115E-10 0.712E+02 0.113E+02 0.000E+00 0.333E+02 -.184E-02 0.111E-06 0.242E-02 0.313E+02 0.126E-05 0.105E+03 -.203E+02 0.911E-11 -.712E+02 -.113E+02 0.000E+00 -.333E+02 0.184E-02 -.111E-06 -.242E-02 0.177E+02 0.479E-05 -.743E+02 -.264E+02 -.627E-11 0.370E+02 0.964E+01 -.271E-19 0.371E+02 -.361E-03 -.537E-08 0.463E-02 -.177E+02 -.479E-05 0.743E+02 0.264E+02 0.300E-11 -.370E+02 -.964E+01 0.271E-19 -.371E+02 0.361E-03 0.537E-08 -.463E-02 0.212E+02 0.527E+02 0.523E+01 -.239E+02 -.178E+02 -.157E+02 0.284E+01 -.349E+02 0.108E+02 -.216E-02 -.556E-02 0.616E-03 -.212E+02 0.527E+02 -.523E+01 0.239E+02 -.178E+02 0.157E+02 -.284E+01 -.349E+02 -.108E+02 0.216E-02 -.556E-02 -.616E-03 -.212E+02 -.527E+02 -.523E+01 0.239E+02 0.178E+02 0.157E+02 -.284E+01 0.349E+02 -.108E+02 0.216E-02 0.556E-02 -.616E-03 0.212E+02 -.527E+02 0.523E+01 -.239E+02 0.178E+02 -.157E+02 0.284E+01 0.349E+02 0.108E+02 -.216E-02 0.556E-02 0.616E-03 -.154E+02 -.862E+02 0.941E+02 -.226E+00 0.590E+02 -.116E+03 0.160E+02 0.264E+02 0.219E+02 -.109E-02 0.201E-02 -.123E-02 0.154E+02 -.862E+02 -.941E+02 0.226E+00 0.590E+02 0.116E+03 -.160E+02 0.264E+02 -.219E+02 0.109E-02 0.201E-02 0.123E-02 0.154E+02 0.862E+02 -.941E+02 0.226E+00 -.590E+02 0.116E+03 -.160E+02 -.264E+02 -.219E+02 0.109E-02 -.201E-02 0.123E-02 -.154E+02 0.862E+02 0.941E+02 -.226E+00 -.590E+02 -.116E+03 0.160E+02 -.264E+02 0.219E+02 -.109E-02 -.201E-02 -.123E-02 -.211E+02 0.597E+02 0.108E+03 0.121E+02 -.242E+02 -.130E+03 0.922E+01 -.349E+02 0.221E+02 -.736E-03 -.845E-02 0.384E-03 0.211E+02 0.597E+02 -.108E+03 -.121E+02 -.242E+02 0.130E+03 -.922E+01 -.349E+02 -.221E+02 0.737E-03 -.845E-02 -.384E-03 0.211E+02 -.597E+02 -.108E+03 -.121E+02 0.242E+02 0.130E+03 -.922E+01 0.349E+02 -.221E+02 0.736E-03 0.845E-02 -.384E-03 -.211E+02 -.597E+02 0.108E+03 0.121E+02 0.242E+02 -.130E+03 0.922E+01 0.349E+02 0.221E+02 -.737E-03 0.845E-02 0.384E-03 -.183E+02 0.486E+02 -.325E+02 0.394E+02 -.297E+02 0.481E+02 -.209E+02 -.189E+02 -.155E+02 -.247E-02 -.384E-02 -.933E-03 0.183E+02 0.486E+02 0.325E+02 -.394E+02 -.297E+02 -.481E+02 0.209E+02 -.189E+02 0.155E+02 0.247E-02 -.384E-02 0.933E-03 0.183E+02 -.486E+02 0.325E+02 -.394E+02 0.297E+02 -.481E+02 0.209E+02 0.189E+02 0.155E+02 0.247E-02 0.384E-02 0.933E-03 -.183E+02 -.486E+02 -.325E+02 0.394E+02 0.297E+02 0.481E+02 -.209E+02 0.189E+02 -.155E+02 -.247E-02 0.384E-02 -.933E-03 0.794E+01 -.229E-05 -.484E+02 -.350E+02 0.706E-12 0.277E+02 0.268E+02 0.000E+00 0.202E+02 0.506E-03 -.705E-06 0.887E-03 -.794E+01 0.229E-05 0.484E+02 0.350E+02 -.155E-11 -.277E+02 -.268E+02 0.000E+00 -.202E+02 -.506E-03 0.705E-06 -.887E-03 -.776E+02 0.269E-05 -.317E+02 0.846E+02 -.127E-11 0.330E+02 -.760E+01 0.000E+00 -.638E+00 -.631E-03 0.484E-07 0.228E-03 0.776E+02 -.269E-05 0.317E+02 -.846E+02 0.885E-12 -.330E+02 0.760E+01 0.000E+00 0.638E+00 0.631E-03 -.484E-07 -.228E-03 0.375E+02 -.518E-06 -.829E+02 -.418E+02 -.138E-11 0.899E+02 0.495E+01 -.847E-21 -.669E+01 0.271E-04 0.687E-08 0.565E-04 -.375E+02 0.518E-06 0.829E+02 0.418E+02 0.852E-12 -.899E+02 -.495E+01 0.847E-21 0.669E+01 -.271E-04 -.687E-08 -.565E-04 -.575E+02 -.571E-05 -.283E+02 0.646E+02 -.408E-12 0.304E+02 -.686E+01 -.847E-21 -.188E+01 0.493E-03 -.586E-07 0.669E-03 0.575E+02 0.571E-05 0.283E+02 -.646E+02 0.655E-13 -.304E+02 0.686E+01 0.847E-21 0.188E+01 -.493E-03 0.586E-07 -.669E-03 0.443E+02 0.713E-06 -.882E+02 -.493E+02 -.746E-12 0.962E+02 0.446E+01 -.339E-20 -.751E+01 -.123E-03 -.122E-07 0.659E-03 -.443E+02 -.713E-06 0.882E+02 0.493E+02 0.372E-12 -.962E+02 -.446E+01 0.339E-20 0.751E+01 0.123E-03 0.122E-07 -.659E-03 -.378E+02 0.334E+02 -.459E+02 0.426E+02 -.357E+02 0.510E+02 -.459E+01 0.254E+01 -.496E+01 -.230E-03 -.796E-03 0.211E-03 0.378E+02 0.334E+02 0.459E+02 -.426E+02 -.357E+02 -.510E+02 0.459E+01 0.254E+01 0.496E+01 0.230E-03 -.796E-03 -.211E-03 0.378E+02 -.334E+02 0.459E+02 -.426E+02 0.357E+02 -.510E+02 0.459E+01 -.254E+01 0.496E+01 0.230E-03 0.796E-03 -.211E-03 -.378E+02 -.334E+02 -.459E+02 0.426E+02 0.357E+02 0.510E+02 -.459E+01 -.254E+01 -.496E+01 -.230E-03 0.796E-03 0.211E-03 0.451E+02 0.666E+02 0.173E+02 -.503E+02 -.732E+02 -.191E+02 0.482E+01 0.635E+01 0.151E+01 -.614E-03 -.123E-02 0.157E-04 -.451E+02 0.666E+02 -.173E+02 0.503E+02 -.732E+02 0.191E+02 -.482E+01 0.635E+01 -.151E+01 0.615E-03 -.123E-02 -.157E-04 -.451E+02 -.666E+02 -.173E+02 0.503E+02 0.732E+02 0.191E+02 -.482E+01 -.635E+01 -.151E+01 0.614E-03 0.123E-02 -.157E-04 0.451E+02 -.666E+02 0.173E+02 -.503E+02 0.732E+02 -.191E+02 0.482E+01 -.635E+01 0.151E+01 -.615E-03 0.123E-02 0.157E-04 -.707E+02 -.253E+02 0.150E+02 0.775E+02 0.263E+02 -.154E+02 -.725E+01 -.570E+00 0.650E+00 -.851E-04 0.263E-03 -.228E-03 0.707E+02 -.253E+02 -.150E+02 -.775E+02 0.263E+02 0.154E+02 0.725E+01 -.570E+00 -.650E+00 0.852E-04 0.263E-03 0.228E-03 0.707E+02 0.253E+02 -.150E+02 -.775E+02 -.263E+02 0.154E+02 0.725E+01 0.570E+00 -.650E+00 0.851E-04 -.263E-03 0.228E-03 -.707E+02 0.253E+02 0.150E+02 0.775E+02 -.263E+02 -.154E+02 -.725E+01 0.570E+00 0.650E+00 -.852E-04 -.263E-03 -.228E-03 0.273E+02 -.567E+02 -.103E+02 -.310E+02 0.626E+02 0.150E+02 0.410E+01 -.595E+01 -.412E+01 0.564E-04 0.274E-03 -.466E-03 -.273E+02 -.567E+02 0.103E+02 0.310E+02 0.626E+02 -.150E+02 -.410E+01 -.595E+01 0.412E+01 -.562E-04 0.274E-03 0.466E-03 -.273E+02 0.567E+02 0.103E+02 0.310E+02 -.626E+02 -.150E+02 -.410E+01 0.595E+01 0.412E+01 -.564E-04 -.274E-03 0.466E-03 0.273E+02 0.567E+02 -.103E+02 -.310E+02 -.626E+02 0.150E+02 0.410E+01 0.595E+01 -.412E+01 0.562E-04 -.274E-03 -.466E-03 -.719E+02 0.427E+02 0.144E+02 0.795E+02 -.463E+02 -.145E+02 -.734E+01 0.358E+01 0.408E-01 -.300E-03 -.122E-02 -.164E-04 0.719E+02 0.427E+02 -.144E+02 -.795E+02 -.463E+02 0.145E+02 0.734E+01 0.358E+01 -.408E-01 0.301E-03 -.122E-02 0.164E-04 0.719E+02 -.427E+02 -.144E+02 -.795E+02 0.463E+02 0.145E+02 0.734E+01 -.358E+01 -.408E-01 0.300E-03 0.122E-02 0.164E-04 -.719E+02 -.427E+02 0.144E+02 0.795E+02 0.463E+02 -.145E+02 -.734E+01 -.358E+01 0.408E-01 -.301E-03 0.122E-02 -.164E-04 0.428E+02 0.516E+02 -.536E+01 -.486E+02 -.567E+02 0.959E+01 0.536E+01 0.533E+01 -.376E+01 0.288E-04 -.119E-02 -.733E-04 -.428E+02 0.516E+02 0.536E+01 0.486E+02 -.567E+02 -.959E+01 -.536E+01 0.533E+01 0.376E+01 -.286E-04 -.119E-02 0.733E-04 -.428E+02 -.516E+02 0.536E+01 0.486E+02 0.567E+02 -.959E+01 -.536E+01 -.533E+01 0.376E+01 -.288E-04 0.119E-02 0.733E-04 0.428E+02 -.516E+02 -.536E+01 -.486E+02 0.567E+02 0.959E+01 0.536E+01 -.533E+01 -.376E+01 0.286E-04 0.119E-02 -.733E-04 -.365E+01 0.808E+02 0.809E+00 0.428E+01 -.883E+02 -.188E+01 -.806E+00 0.760E+01 0.104E+01 -.508E-03 -.932E-03 -.537E-04 0.365E+01 0.808E+02 -.809E+00 -.428E+01 -.883E+02 0.188E+01 0.806E+00 0.760E+01 -.104E+01 0.508E-03 -.932E-03 0.537E-04 0.365E+01 -.808E+02 -.809E+00 -.428E+01 0.883E+02 0.188E+01 0.806E+00 -.760E+01 -.104E+01 0.508E-03 0.932E-03 0.537E-04 -.365E+01 -.808E+02 0.809E+00 0.428E+01 0.883E+02 -.188E+01 -.806E+00 -.760E+01 0.104E+01 -.508E-03 0.932E-03 -.537E-04 0.443E+02 -.170E+02 0.229E+02 -.512E+02 0.193E+02 -.268E+02 0.669E+01 -.261E+01 0.377E+01 -.311E-03 -.622E-03 -.134E-03 -.443E+02 -.170E+02 -.229E+02 0.512E+02 0.193E+02 0.268E+02 -.669E+01 -.261E+01 -.377E+01 0.311E-03 -.622E-03 0.134E-03 -.443E+02 0.170E+02 -.229E+02 0.512E+02 -.193E+02 0.268E+02 -.669E+01 0.261E+01 -.377E+01 0.311E-03 0.622E-03 0.134E-03 0.443E+02 0.170E+02 0.229E+02 -.512E+02 -.193E+02 -.268E+02 0.669E+01 0.261E+01 0.377E+01 -.311E-03 0.622E-03 -.134E-03 -.598E+02 -.334E-05 0.215E+02 0.663E+02 0.150E-12 -.240E+02 -.668E+01 0.000E+00 0.300E+01 0.203E-03 -.132E-06 0.186E-03 0.598E+02 0.334E-05 -.215E+02 -.663E+02 -.289E-12 0.240E+02 0.668E+01 0.000E+00 -.300E+01 -.203E-03 0.132E-06 -.186E-03 0.883E+01 -.797E-06 -.788E+02 -.881E+01 -.204E-12 0.865E+02 0.439E+00 -.424E-21 -.799E+01 0.827E-04 -.115E-06 -.242E-03 -.883E+01 0.797E-06 0.788E+02 0.881E+01 0.877E-13 -.865E+02 -.439E+00 0.424E-21 0.799E+01 -.827E-04 0.115E-06 0.242E-03 ----------------------------------------------------------------------------------------------- -.333E-10 -.174E-09 -.847E-10 -.417E-12 0.378E-12 0.171E-12 0.833E-15 -.142E-13 0.977E-14 0.195E-12 0.367E-11 0.401E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26508 -0.00000 3.98069 0.102919 -0.000000 0.009811 5.60252 -0.00000 5.49841 -0.102919 -0.000000 -0.009811 3.04275 -0.00000 8.89076 0.072242 -0.000000 -0.005468 15.82485 -0.00000 0.58833 -0.072242 -0.000000 0.005468 22.81630 4.96166 8.04043 0.040761 0.028590 -0.119174 15.71674 4.96166 1.45786 -0.040761 0.028590 0.119174 5.88402 3.13640 1.44826 -0.040761 -0.028590 0.119174 12.98358 3.13640 8.03083 0.040761 -0.028590 -0.119174 9.43380 -0.00000 4.73955 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.51744 4.04903 4.73475 0.000000 -0.000000 -0.000000 14.35016 4.04903 4.74435 0.000000 -0.000000 -0.000000 19.47022 4.02563 2.36639 -0.007424 0.006595 -0.048045 19.06281 4.02563 7.13189 0.007424 0.006595 0.048045 9.23010 4.07243 7.12230 0.007424 -0.006595 0.048045 9.63751 4.07243 2.35680 -0.007424 -0.006595 -0.048045 21.16100 5.35284 4.90559 -0.001790 0.683234 0.250663 17.37204 5.35284 4.59270 0.001790 0.683234 -0.250663 7.53932 2.74522 4.58310 0.001790 -0.683234 -0.250663 11.32828 2.74522 4.89599 -0.001790 -0.683234 0.250663 16.94238 2.72255 9.35333 -0.058617 -0.576648 -0.128857 21.59066 2.72255 0.14496 0.058617 -0.576648 0.128857 11.75794 5.37552 0.13537 0.058617 0.576648 0.128857 7.10966 5.37552 9.34373 -0.058617 0.576648 -0.128857 3.95673 -0.00000 2.59253 -0.057134 -0.000000 0.041017 14.91087 -0.00000 6.88656 0.057134 -0.000000 -0.041017 2.24727 -0.00000 5.89538 -0.113361 -0.000000 -0.082996 16.62033 -0.00000 3.58371 0.113361 -0.000000 0.082996 23.07713 6.31360 1.30637 -0.064550 0.013249 0.059173 15.45591 6.31360 8.19192 0.064550 0.013249 -0.059173 5.62319 1.78446 8.18232 0.064550 -0.013249 -0.059173 13.24441 1.78446 1.29677 -0.064550 -0.013249 0.059173 20.33904 3.77113 8.67668 -0.020762 0.191329 -0.149206 18.19400 3.77113 0.82161 0.020762 0.191329 0.149206 8.36128 4.32693 0.81201 0.020762 -0.191329 0.149206 10.50632 4.32693 8.66708 -0.020762 -0.191329 -0.149206 20.73682 4.34604 3.93561 -0.027972 -0.275444 -0.245778 17.79622 4.34604 5.56268 0.027972 -0.275444 0.245778 7.96350 3.75202 5.55308 0.027972 0.275444 0.245778 10.90410 3.75202 3.92601 -0.027972 0.275444 -0.245778 20.61447 5.05547 6.25235 -0.007913 0.043298 0.024505 17.91857 5.05547 3.24593 0.007913 0.043298 -0.024505 8.08585 3.04259 3.23634 0.007913 -0.043298 -0.024505 10.78175 3.04259 6.24276 -0.007913 -0.043298 0.024505 20.72981 6.72254 4.47807 0.115310 -0.298635 0.132206 17.80323 6.72254 5.02022 -0.115310 -0.298635 -0.132206 7.97051 1.37553 5.01063 -0.115310 0.298635 -0.132206 10.89709 1.37553 4.46847 0.115310 0.298635 0.132206 20.30061 1.38404 9.12832 0.120783 0.232737 0.097313 18.23243 1.38404 0.36997 -0.120783 0.232737 -0.097313 8.39971 6.71402 0.36037 -0.120783 -0.232737 -0.097313 10.46789 6.71402 9.11872 0.120783 -0.232737 0.097313 21.04295 2.98548 1.51203 0.036538 0.018118 0.130816 17.49009 2.98548 7.98626 -0.036538 0.018118 -0.130816 7.65737 5.11259 7.97666 -0.036538 -0.018118 -0.130816 11.21023 5.11259 1.50243 0.036538 -0.018118 0.130816 22.65059 5.38991 5.00154 -0.002487 0.077942 -0.018686 15.88245 5.38991 4.49675 0.002487 0.077942 0.018686 6.04973 2.70815 4.48715 0.002487 -0.077942 0.018686 12.81787 2.70815 4.99194 -0.002487 -0.077942 -0.018686 3.39924 2.69621 0.17299 0.005612 -0.017721 -0.000664 15.46836 2.69621 9.30611 -0.005612 -0.017721 0.000664 25.30108 5.40185 9.31570 -0.005612 0.017721 0.000664 13.23196 5.40185 0.18258 0.005612 0.017721 -0.000664 0.60491 -0.00000 2.07317 0.295928 -0.000000 -0.640160 18.26269 -0.00000 7.40592 -0.295928 -0.000000 0.640160 9.66705 -0.00000 6.84308 0.864674 -0.000000 -0.254875 9.20055 -0.00000 2.63602 -0.864674 -0.000000 0.254875 3.65238 2.80335 6.17298 0.189017 0.010602 0.265266 15.21522 2.80335 3.30612 -0.189017 0.010602 -0.265266 25.04794 5.29472 3.31571 -0.189017 -0.010602 -0.265266 13.48510 5.29472 6.18258 0.189017 -0.010602 0.265266 20.04474 5.80572 1.41244 0.330609 -0.858364 -0.246705 18.48830 5.80572 8.08585 -0.330609 -0.858364 0.246705 8.65558 2.29234 8.07625 -0.330609 0.858364 0.246705 10.21202 2.29234 1.40284 0.330609 0.858364 -0.246705 19.53867 2.17930 6.16455 0.270511 0.566902 -0.023361 18.99437 2.17930 3.33374 -0.270511 0.566902 0.023361 9.16165 5.91877 3.32415 -0.270511 -0.566902 0.023361 9.70595 5.91877 6.15495 0.270511 -0.566902 -0.023361 3.59049 3.01289 3.24027 0.182092 0.095510 0.065382 15.27711 3.01289 6.23882 -0.182092 0.095510 -0.065382 25.10983 5.08517 6.24842 -0.182092 -0.095510 -0.065382 13.42321 5.08517 3.24987 0.182092 -0.095510 0.065382 12.04126 -0.00000 7.97649 -0.265833 -0.000000 -0.394633 6.82634 -0.00000 1.50261 0.265833 -0.000000 0.394633 1.59618 -0.00000 2.19998 -0.595180 -0.000000 0.602571 17.27142 -0.00000 7.27911 0.595180 -0.000000 -0.602571 0.05419 -0.00000 2.87723 0.640290 -0.000000 0.269434 18.81341 -0.00000 6.60187 -0.640290 -0.000000 -0.269434 10.63273 -0.00000 7.13717 0.276166 -0.000000 0.188564 8.23487 -0.00000 2.34192 -0.276166 -0.000000 -0.188564 9.18599 -0.00000 7.67462 -0.602001 -0.000000 0.450365 9.68161 -0.00000 1.80447 0.602001 -0.000000 -0.450365 4.28472 2.43464 6.85750 0.216130 0.252440 0.086734 14.58289 2.43464 2.62159 -0.216130 0.252440 -0.086734 24.41560 5.66342 2.63119 -0.216130 -0.252440 -0.086734 14.11743 5.66342 6.86710 0.216130 -0.252440 0.086734 3.08013 2.03057 5.99632 -0.345317 -0.236778 -0.336736 15.78748 2.03057 3.48277 0.345317 -0.236778 0.336736 25.62019 6.06749 3.49237 0.345317 0.236778 0.336736 12.91284 6.06749 6.00592 -0.345317 0.236778 -0.336736 21.03979 5.91898 1.34991 -0.507716 0.322428 0.254470 17.49325 5.91898 8.14838 0.507716 0.322428 -0.254470 7.66053 2.17908 8.13878 0.507716 -0.322428 -0.254470 11.20707 2.17908 1.34031 -0.507716 -0.322428 0.254470 19.60318 6.52351 1.89099 0.311411 -0.069313 0.530587 18.92986 6.52351 7.60730 -0.311411 -0.069313 -0.530587 9.09714 1.57455 7.59770 -0.311411 0.069313 -0.530587 9.77046 1.57455 1.88139 0.311411 0.069313 0.530587 20.41100 1.73649 6.17694 0.214290 -0.005898 -0.056250 18.12204 1.73649 3.32135 -0.214290 -0.005898 0.056250 8.28932 6.36157 3.31175 -0.214290 0.005898 0.056250 10.57828 6.36157 6.16734 0.214290 0.005898 -0.056250 18.95052 1.54239 6.59191 -0.435244 0.229911 0.495340 19.58252 1.54239 2.90638 0.435244 0.229911 -0.495340 9.74980 6.55567 2.89678 0.435244 -0.229911 -0.495340 9.11780 6.55567 6.58231 -0.435244 -0.229911 0.495340 3.68079 2.03706 3.09709 -0.152374 0.135963 -0.031287 15.18681 2.03706 6.38200 0.152374 0.135963 0.031287 25.01953 6.06101 6.39160 0.152374 -0.135963 0.031287 13.51351 6.06101 3.10669 -0.152374 -0.135963 -0.031287 22.44162 3.31307 2.79654 -0.090342 -0.252236 -0.088754 16.09142 3.31307 6.70175 0.090342 -0.252236 0.088754 6.25870 4.78499 6.69215 0.090342 0.252236 0.088754 12.60890 4.78499 2.78694 -0.090342 0.252236 -0.088754 12.96851 -0.00000 7.60132 -0.189756 -0.000000 0.490798 5.89909 -0.00000 1.87777 0.189756 -0.000000 -0.490798 12.01737 -0.00000 8.96205 0.445144 -0.000000 -0.242623 6.85023 -0.00000 0.51705 -0.445144 -0.000000 0.242623 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.2920554266 eV energy without entropy= -686.2920554266 energy(sigma->0) = -686.29205543 d Force = 0.2321681E+01[ 0.343E-01, 0.461E+01] d Energy = 0.2245936E+01 0.757E-01 d Force =-0.9568941E+02[-0.107E+03,-0.843E+02] d Ewald =-0.8275405E+02-0.129E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2370088E+00 (-0.1170469E+02) number of electron 559.9999996 magnetization augmentation part 35.1751838 magnetization free energy = -0.674384220561E+03 energy without entropy= -0.674384220561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2175935E+00 (-0.3060313E+00) number of electron 559.9999996 magnetization augmentation part 35.1644374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9544 0.9544 free energy = -0.674601814025E+03 energy without entropy= -0.674601814025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.4650845E-01 (-0.9447283E-02) number of electron 559.9999996 magnetization augmentation part 35.1017371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6138 1.0844 2.1432 free energy = -0.674555305575E+03 energy without entropy= -0.674555305575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9699214E-02 (-0.7232975E-02) number of electron 559.9999996 magnetization augmentation part 35.0854020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5307 2.4941 1.0489 1.0489 free energy = -0.674545606362E+03 energy without entropy= -0.674545606362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2775268E-03 (-0.1276645E-02) number of electron 559.9999996 magnetization augmentation part 35.0986587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 2.6021 0.8243 1.1481 1.1481 free energy = -0.674545328835E+03 energy without entropy= -0.674545328835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1483814E-04 (-0.2258821E-03) number of electron 559.9999996 magnetization augmentation part 35.1008478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 2.5515 1.0305 1.0305 1.1711 1.1711 free energy = -0.674545313997E+03 energy without entropy= -0.674545313997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.8920007E-04 (-0.3487989E-04) number of electron 559.9999996 magnetization augmentation part 35.1030421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4670 2.7041 1.8281 1.3106 0.9304 1.0143 1.0143 free energy = -0.674545224797E+03 energy without entropy= -0.674545224797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1822983E-04 (-0.1068735E-04) number of electron 559.9999996 magnetization augmentation part 35.1028395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4182 2.6389 1.9452 1.3763 0.9584 0.9584 1.0250 1.0250 free energy = -0.674545206567E+03 energy without entropy= -0.674545206567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.4552712E-06 (-0.3185132E-05) number of electron 559.9999996 magnetization augmentation part 35.1028395 magnetization free energy = -0.674545206112E+03 energy without entropy= -0.674545206112E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2526 2 -35.2526 3 -34.9026 4 -34.9026 5 -34.8684 6 -34.8684 7 -34.8684 8 -34.8684 9 -39.3660 10 -39.2036 11 -38.8419 12 -38.8419 13 -38.6235 14 -38.6234 15 -38.6235 16 -38.6234 17 -94.9621 18 -94.9621 19 -94.9621 20 -94.9621 21 -94.6691 22 -94.6691 23 -94.6691 24 -94.6691 25 -93.7874 26 -93.7874 27 -93.5362 28 -93.5362 29 -93.1982 30 -93.1981 31 -93.1982 32 -93.1981 33 -74.1192 34 -74.1192 35 -74.1192 36 -74.1192 37 -74.2874 38 -74.2874 39 -74.2874 40 -74.2874 41 -74.4422 42 -74.4422 43 -74.4422 44 -74.4422 45 -74.6786 46 -74.6786 47 -74.6786 48 -74.6786 49 -74.4125 50 -74.4125 51 -74.4125 52 -74.4125 53 -74.2893 54 -74.2893 55 -74.2893 56 -74.2893 57 -74.5004 58 -74.5004 59 -74.5004 60 -74.5004 61 -73.9969 62 -73.9969 63 -73.9969 64 -73.9969 65 -76.4842 66 -76.4842 67 -76.0773 68 -76.0773 69 -75.0617 70 -75.0617 71 -75.0617 72 -75.0617 73 -74.7276 74 -74.7276 75 -74.7276 76 -74.7276 77 -75.0309 78 -75.0309 79 -75.0309 80 -75.0309 81 -75.0440 82 -75.0440 83 -75.0440 84 -75.0440 85 -75.3248 86 -75.3248 87 -39.8516 88 -39.8516 89 -40.6139 90 -40.6139 91 -38.8353 92 -38.8353 93 -40.3433 94 -40.3433 95 -38.2516 96 -38.2516 97 -38.2516 98 -38.2516 99 -38.6648 100 -38.6649 101 -38.6648 102 -38.6649 103 -38.2035 104 -38.2036 105 -38.2035 106 -38.2036 107 -38.7641 108 -38.7641 109 -38.7641 110 -38.7641 111 -38.8136 112 -38.8136 113 -38.8136 114 -38.8136 115 -39.1330 116 -39.1329 117 -39.1330 118 -39.1329 119 -38.5701 120 -38.5701 121 -38.5701 122 -38.5701 123 -38.4106 124 -38.4106 125 -38.4106 126 -38.4106 127 -38.7840 128 -38.7840 129 -38.8911 130 -38.8911 E-fermi : -0.0836 XC(G=0): -8.5966 alpha+bet : -7.8039 Fermi energy: -0.0836219296 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9779 2.00000 2 -27.9779 2.00000 3 -27.6462 2.00000 4 -27.6461 2.00000 5 -27.6052 2.00000 6 -27.6050 2.00000 7 -27.5977 2.00000 8 -27.5977 2.00000 9 -23.2277 2.00000 10 -23.2143 2.00000 11 -23.1609 2.00000 12 -23.1558 2.00000 13 -22.9114 2.00000 14 -22.9008 2.00000 15 -22.8486 2.00000 16 -22.8407 2.00000 17 -21.3081 2.00000 18 -21.2967 2.00000 19 -20.9362 2.00000 20 -20.9219 2.00000 21 -19.9116 2.00000 22 -19.8808 2.00000 23 -19.8794 2.00000 24 -19.8572 2.00000 25 -19.8456 2.00000 26 -19.8336 2.00000 27 -19.8306 2.00000 28 -19.7881 2.00000 29 -19.7254 2.00000 30 -19.7243 2.00000 31 -19.6925 2.00000 32 -19.6922 2.00000 33 -19.6242 2.00000 34 -19.6195 2.00000 35 -19.5505 2.00000 36 -19.4861 2.00000 37 -19.4726 2.00000 38 -19.4062 2.00000 39 -19.2640 2.00000 40 -19.1887 2.00000 41 -19.1858 2.00000 42 -19.1228 2.00000 43 -18.9999 2.00000 44 -18.9993 2.00000 45 -18.9853 2.00000 46 -18.9710 2.00000 47 -18.9482 2.00000 48 -18.9053 2.00000 49 -18.8920 2.00000 50 -18.8842 2.00000 51 -18.8796 2.00000 52 -18.8640 2.00000 53 -18.8610 2.00000 54 -18.7928 2.00000 55 -18.6968 2.00000 56 -18.6929 2.00000 57 -18.6742 2.00000 58 -18.6701 2.00000 59 -18.6266 2.00000 60 -18.6262 2.00000 61 -18.6079 2.00000 62 -18.6007 2.00000 63 -13.3996 2.00000 64 -13.3984 2.00000 65 -13.1126 2.00000 66 -13.1115 2.00000 67 -12.9396 2.00000 68 -12.9367 2.00000 69 -12.8077 2.00000 70 -12.8064 2.00000 71 -11.5082 2.00000 72 -11.5075 2.00000 73 -11.4802 2.00000 74 -11.4775 2.00000 75 -11.4580 2.00000 76 -11.4579 2.00000 77 -11.2070 2.00000 78 -11.2058 2.00000 79 -11.1792 2.00000 80 -11.1775 2.00000 81 -11.1678 2.00000 82 -11.1668 2.00000 83 -11.1658 2.00000 84 -11.1498 2.00000 85 -11.1467 2.00000 86 -11.1423 2.00000 87 -11.1111 2.00000 88 -11.1080 2.00000 89 -11.1026 2.00000 90 -11.0983 2.00000 91 -11.0967 2.00000 92 -11.0899 2.00000 93 -11.0767 2.00000 94 -11.0748 2.00000 95 -9.5869 2.00000 96 -9.4075 2.00000 97 -9.3867 2.00000 98 -9.3495 2.00000 99 -9.3382 2.00000 100 -9.1445 2.00000 101 -9.1090 2.00000 102 -8.9352 2.00000 103 -8.9338 2.00000 104 -8.7783 2.00000 105 -8.7747 2.00000 106 -8.6720 2.00000 107 -7.9292 2.00000 108 -7.8837 2.00000 109 -7.8728 2.00000 110 -7.8399 2.00000 111 -7.7385 2.00000 112 -7.6800 2.00000 113 -7.6601 2.00000 114 -7.6533 2.00000 115 -7.6321 2.00000 116 -7.5951 2.00000 117 -7.5513 2.00000 118 -7.5330 2.00000 119 -7.5105 2.00000 120 -7.4609 2.00000 121 -7.4603 2.00000 122 -7.4463 2.00000 123 -7.3617 2.00000 124 -7.3248 2.00000 125 -7.1362 2.00000 126 -7.0135 2.00000 127 -6.9483 2.00000 128 -6.9391 2.00000 129 -6.8214 2.00000 130 -6.7748 2.00000 131 -6.6745 2.00000 132 -6.6547 2.00000 133 -6.6016 2.00000 134 -6.5926 2.00000 135 -6.5809 2.00000 136 -6.4301 2.00000 137 -6.3600 2.00000 138 -6.3096 2.00000 139 -6.3007 2.00000 140 -6.2123 2.00000 141 -6.1643 2.00000 142 -6.1354 2.00000 143 -6.0760 2.00000 144 -6.0726 2.00000 145 -5.9782 2.00000 146 -5.9535 2.00000 147 -5.8920 2.00000 148 -5.8683 2.00000 149 -5.7750 2.00000 150 -5.6990 2.00000 151 -5.6710 2.00000 152 -5.6358 2.00000 153 -5.2918 2.00000 154 -5.2687 2.00000 155 -4.9513 2.00000 156 -4.9213 2.00000 157 -4.8766 2.00000 158 -4.6907 2.00000 159 -4.6775 2.00000 160 -4.6197 2.00000 161 -4.5702 2.00000 162 -4.4532 2.00000 163 -4.4455 2.00000 164 -4.4096 2.00000 165 -4.2504 2.00000 166 -4.2393 2.00000 167 -4.2375 2.00000 168 -4.1216 2.00000 169 -4.1026 2.00000 170 -3.8910 2.00000 171 -3.7324 2.00000 172 -3.7114 2.00000 173 -3.5872 2.00000 174 -3.5737 2.00000 175 -3.5736 2.00000 176 -3.4802 2.00000 177 -3.3772 2.00000 178 -3.3413 2.00000 179 -3.3135 2.00000 180 -3.2959 2.00000 181 -3.2373 2.00000 182 -3.2109 2.00000 183 -3.2104 2.00000 184 -3.1837 2.00000 185 -3.1609 2.00000 186 -3.0957 2.00000 187 -3.0951 2.00000 188 -3.0806 2.00000 189 -3.0311 2.00000 190 -3.0259 2.00000 191 -2.9447 2.00000 192 -2.9432 2.00000 193 -2.9210 2.00000 194 -2.9181 2.00000 195 -2.8412 2.00000 196 -2.8408 2.00000 197 -2.8009 2.00000 198 -2.7923 2.00000 199 -2.7001 2.00000 200 -2.6945 2.00000 201 -2.6800 2.00000 202 -2.6781 2.00000 203 -2.6373 2.00000 204 -2.5752 2.00000 205 -2.5733 2.00000 206 -2.5048 2.00000 207 -2.4873 2.00000 208 -2.4798 2.00000 209 -2.4553 2.00000 210 -2.4276 2.00000 211 -2.3550 2.00000 212 -2.3526 2.00000 213 -2.3154 2.00000 214 -2.2901 2.00000 215 -2.2851 2.00000 216 -2.2635 2.00000 217 -2.2245 2.00000 218 -2.2112 2.00000 219 -2.1992 2.00000 220 -2.1901 2.00000 221 -2.1628 2.00000 222 -2.1620 2.00000 223 -2.1346 2.00000 224 -2.0986 2.00000 225 -1.8111 2.00000 226 -1.8067 2.00000 227 -1.8056 2.00000 228 -1.7642 2.00000 229 -1.6762 2.00000 230 -1.6452 2.00000 231 -1.5827 2.00000 232 -1.5774 2.00000 233 -1.5687 2.00000 234 -1.5144 2.00000 235 -1.4828 2.00000 236 -1.4270 2.00000 237 -1.4231 2.00000 238 -1.4194 2.00000 239 -1.4040 2.00000 240 -1.3779 2.00000 241 -1.3753 2.00000 242 -1.3246 2.00000 243 -1.2717 2.00000 244 -1.2608 2.00000 245 -1.2375 2.00000 246 -1.1779 2.00000 247 -1.1372 2.00000 248 -1.1313 2.00000 249 -1.0644 2.00000 250 -1.0611 2.00000 251 -1.0470 2.00000 252 -1.0194 2.00000 253 -1.0185 2.00000 254 -0.9875 2.00000 255 -0.9733 2.00000 256 -0.9245 2.00000 257 -0.9165 2.00000 258 -0.9157 2.00000 259 -0.9004 2.00000 260 -0.8924 2.00000 261 -0.8866 2.00000 262 -0.8841 2.00000 263 -0.8431 2.00000 264 -0.8414 2.00000 265 -0.7911 2.00000 266 -0.7633 2.00000 267 -0.7354 2.00000 268 -0.7105 2.00000 269 -0.6967 2.00000 270 -0.6953 2.00000 271 -0.6774 2.00000 272 -0.6306 2.00000 273 -0.6159 2.00000 274 -0.5985 2.00000 275 -0.5472 2.00000 276 -0.5240 2.00000 277 -0.4761 2.00000 278 -0.4580 2.00000 279 -0.4296 2.00000 280 -0.4287 2.00000 281 4.2407 0.00000 282 4.8763 0.00000 283 5.5851 0.00000 284 5.8889 0.00000 285 5.9150 0.00000 286 6.0521 0.00000 287 6.4196 0.00000 288 6.4393 0.00000 289 6.4931 0.00000 290 6.5413 0.00000 291 6.9109 0.00000 292 6.9225 0.00000 293 7.0836 0.00000 294 7.0851 0.00000 295 7.1153 0.00000 296 7.2662 0.00000 297 7.3657 0.00000 298 7.3814 0.00000 299 7.3932 0.00000 300 7.4620 0.00000 301 7.5469 0.00000 302 7.5970 0.00000 303 7.6250 0.00000 304 7.6333 0.00000 305 7.6788 0.00000 306 7.7378 0.00000 307 7.7901 0.00000 308 7.8011 0.00000 309 7.8318 0.00000 310 7.8470 0.00000 311 7.9192 0.00000 312 7.9430 0.00000 313 7.9568 0.00000 314 7.9835 0.00000 315 8.0596 0.00000 316 8.0789 0.00000 317 8.1282 0.00000 318 8.1434 0.00000 319 8.1504 0.00000 320 8.1589 0.00000 321 8.1831 0.00000 322 8.1915 0.00000 323 8.1957 0.00000 324 8.3178 0.00000 325 8.3205 0.00000 326 8.3421 0.00000 327 8.3540 0.00000 328 8.3680 0.00000 329 8.3910 0.00000 330 8.4186 0.00000 331 8.4423 0.00000 332 8.5193 0.00000 333 8.5770 0.00000 334 8.5838 0.00000 335 8.6253 0.00000 336 8.6351 0.00000 337 8.7464 0.00000 338 8.7469 0.00000 339 8.7536 0.00000 340 8.7911 0.00000 341 8.8215 0.00000 342 8.8651 0.00000 343 8.8788 0.00000 344 8.9131 0.00000 345 8.9911 0.00000 346 8.9981 0.00000 347 9.0295 0.00000 348 9.0478 0.00000 349 9.0599 0.00000 350 9.1281 0.00000 351 9.1292 0.00000 352 9.1426 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9779 2.00000 2 -27.9779 2.00000 3 -27.6462 2.00000 4 -27.6461 2.00000 5 -27.6051 2.00000 6 -27.6051 2.00000 7 -27.5977 2.00000 8 -27.5977 2.00000 9 -23.2268 2.00000 10 -23.2153 2.00000 11 -23.1618 2.00000 12 -23.1548 2.00000 13 -22.9120 2.00000 14 -22.9003 2.00000 15 -22.8479 2.00000 16 -22.8414 2.00000 17 -21.3081 2.00000 18 -21.2967 2.00000 19 -20.9362 2.00000 20 -20.9219 2.00000 21 -19.9121 2.00000 22 -19.8805 2.00000 23 -19.8798 2.00000 24 -19.8541 2.00000 25 -19.8452 2.00000 26 -19.8354 2.00000 27 -19.8324 2.00000 28 -19.7869 2.00000 29 -19.7255 2.00000 30 -19.7248 2.00000 31 -19.6929 2.00000 32 -19.6924 2.00000 33 -19.6217 2.00000 34 -19.6212 2.00000 35 -19.5508 2.00000 36 -19.4859 2.00000 37 -19.4722 2.00000 38 -19.4066 2.00000 39 -19.2663 2.00000 40 -19.1876 2.00000 41 -19.1837 2.00000 42 -19.1236 2.00000 43 -19.0001 2.00000 44 -18.9983 2.00000 45 -18.9800 2.00000 46 -18.9763 2.00000 47 -18.9511 2.00000 48 -18.9010 2.00000 49 -18.8989 2.00000 50 -18.8809 2.00000 51 -18.8808 2.00000 52 -18.8628 2.00000 53 -18.8592 2.00000 54 -18.7937 2.00000 55 -18.6958 2.00000 56 -18.6941 2.00000 57 -18.6737 2.00000 58 -18.6704 2.00000 59 -18.6269 2.00000 60 -18.6262 2.00000 61 -18.6062 2.00000 62 -18.6022 2.00000 63 -13.3991 2.00000 64 -13.3989 2.00000 65 -13.1123 2.00000 66 -13.1118 2.00000 67 -12.9387 2.00000 68 -12.9376 2.00000 69 -12.8074 2.00000 70 -12.8064 2.00000 71 -11.5085 2.00000 72 -11.5074 2.00000 73 -11.4793 2.00000 74 -11.4783 2.00000 75 -11.4580 2.00000 76 -11.4579 2.00000 77 -11.2068 2.00000 78 -11.2066 2.00000 79 -11.1786 2.00000 80 -11.1785 2.00000 81 -11.1675 2.00000 82 -11.1670 2.00000 83 -11.1597 2.00000 84 -11.1596 2.00000 85 -11.1427 2.00000 86 -11.1422 2.00000 87 -11.1102 2.00000 88 -11.1101 2.00000 89 -11.0998 2.00000 90 -11.0994 2.00000 91 -11.0943 2.00000 92 -11.0942 2.00000 93 -11.0754 2.00000 94 -11.0754 2.00000 95 -9.5615 2.00000 96 -9.4262 2.00000 97 -9.4049 2.00000 98 -9.3678 2.00000 99 -9.3299 2.00000 100 -9.1779 2.00000 101 -9.0052 2.00000 102 -8.9382 2.00000 103 -8.9104 2.00000 104 -8.8602 2.00000 105 -8.7734 2.00000 106 -8.6646 2.00000 107 -7.9250 2.00000 108 -7.8814 2.00000 109 -7.8784 2.00000 110 -7.8414 2.00000 111 -7.7117 2.00000 112 -7.7057 2.00000 113 -7.6846 2.00000 114 -7.6272 2.00000 115 -7.6087 2.00000 116 -7.5827 2.00000 117 -7.5635 2.00000 118 -7.5471 2.00000 119 -7.5019 2.00000 120 -7.4751 2.00000 121 -7.4660 2.00000 122 -7.4475 2.00000 123 -7.3433 2.00000 124 -7.3246 2.00000 125 -7.1097 2.00000 126 -7.0395 2.00000 127 -6.9865 2.00000 128 -6.9740 2.00000 129 -6.8020 2.00000 130 -6.7493 2.00000 131 -6.6711 2.00000 132 -6.6619 2.00000 133 -6.5950 2.00000 134 -6.5813 2.00000 135 -6.5316 2.00000 136 -6.4308 2.00000 137 -6.4139 2.00000 138 -6.3294 2.00000 139 -6.2861 2.00000 140 -6.1928 2.00000 141 -6.1899 2.00000 142 -6.1355 2.00000 143 -6.0760 2.00000 144 -6.0702 2.00000 145 -5.9690 2.00000 146 -5.9364 2.00000 147 -5.9168 2.00000 148 -5.8519 2.00000 149 -5.7755 2.00000 150 -5.6870 2.00000 151 -5.6720 2.00000 152 -5.6480 2.00000 153 -5.2837 2.00000 154 -5.2835 2.00000 155 -4.9242 2.00000 156 -4.9159 2.00000 157 -4.8656 2.00000 158 -4.7469 2.00000 159 -4.6813 2.00000 160 -4.5880 2.00000 161 -4.5692 2.00000 162 -4.4714 2.00000 163 -4.4477 2.00000 164 -4.3759 2.00000 165 -4.2887 2.00000 166 -4.2502 2.00000 167 -4.1987 2.00000 168 -4.1426 2.00000 169 -4.1123 2.00000 170 -3.9019 2.00000 171 -3.7023 2.00000 172 -3.6550 2.00000 173 -3.6148 2.00000 174 -3.6125 2.00000 175 -3.5695 2.00000 176 -3.4835 2.00000 177 -3.3630 2.00000 178 -3.3627 2.00000 179 -3.3517 2.00000 180 -3.3186 2.00000 181 -3.2104 2.00000 182 -3.1946 2.00000 183 -3.1784 2.00000 184 -3.1776 2.00000 185 -3.1326 2.00000 186 -3.1291 2.00000 187 -3.0805 2.00000 188 -3.0742 2.00000 189 -3.0706 2.00000 190 -3.0581 2.00000 191 -2.9493 2.00000 192 -2.9264 2.00000 193 -2.8927 2.00000 194 -2.8916 2.00000 195 -2.8803 2.00000 196 -2.8549 2.00000 197 -2.7923 2.00000 198 -2.7777 2.00000 199 -2.7374 2.00000 200 -2.7331 2.00000 201 -2.6683 2.00000 202 -2.6421 2.00000 203 -2.6390 2.00000 204 -2.5504 2.00000 205 -2.5016 2.00000 206 -2.4907 2.00000 207 -2.4874 2.00000 208 -2.4681 2.00000 209 -2.4246 2.00000 210 -2.4214 2.00000 211 -2.3752 2.00000 212 -2.3591 2.00000 213 -2.3294 2.00000 214 -2.3276 2.00000 215 -2.2762 2.00000 216 -2.2685 2.00000 217 -2.2247 2.00000 218 -2.2110 2.00000 219 -2.2085 2.00000 220 -2.1951 2.00000 221 -2.1700 2.00000 222 -2.1656 2.00000 223 -2.1321 2.00000 224 -2.1049 2.00000 225 -1.8298 2.00000 226 -1.8105 2.00000 227 -1.7795 2.00000 228 -1.7791 2.00000 229 -1.6604 2.00000 230 -1.6597 2.00000 231 -1.5874 2.00000 232 -1.5808 2.00000 233 -1.5448 2.00000 234 -1.5415 2.00000 235 -1.4607 2.00000 236 -1.4519 2.00000 237 -1.4280 2.00000 238 -1.4157 2.00000 239 -1.3977 2.00000 240 -1.3878 2.00000 241 -1.3413 2.00000 242 -1.3234 2.00000 243 -1.2843 2.00000 244 -1.2816 2.00000 245 -1.2470 2.00000 246 -1.1746 2.00000 247 -1.1223 2.00000 248 -1.1164 2.00000 249 -1.0624 2.00000 250 -1.0423 2.00000 251 -1.0361 2.00000 252 -1.0313 2.00000 253 -1.0172 2.00000 254 -1.0042 2.00000 255 -0.9768 2.00000 256 -0.9640 2.00000 257 -0.9227 2.00000 258 -0.9194 2.00000 259 -0.8918 2.00000 260 -0.8879 2.00000 261 -0.8742 2.00000 262 -0.8558 2.00000 263 -0.8464 2.00000 264 -0.8241 2.00000 265 -0.7963 2.00000 266 -0.7500 2.00000 267 -0.7486 2.00000 268 -0.7205 2.00000 269 -0.7118 2.00000 270 -0.6908 2.00000 271 -0.6734 2.00000 272 -0.6382 2.00000 273 -0.6199 2.00000 274 -0.5979 2.00000 275 -0.5697 2.00000 276 -0.4797 2.00000 277 -0.4788 2.00000 278 -0.4709 2.00000 279 -0.4441 2.00000 280 -0.4253 2.00000 281 4.5114 0.00000 282 4.6115 0.00000 283 5.6158 0.00000 284 5.7729 0.00000 285 5.8209 0.00000 286 6.0115 0.00000 287 6.3636 0.00000 288 6.3979 0.00000 289 6.6583 0.00000 290 6.7405 0.00000 291 6.8534 0.00000 292 6.9725 0.00000 293 7.1027 0.00000 294 7.1538 0.00000 295 7.2660 0.00000 296 7.2806 0.00000 297 7.3108 0.00000 298 7.3737 0.00000 299 7.3833 0.00000 300 7.4838 0.00000 301 7.5093 0.00000 302 7.5800 0.00000 303 7.6040 0.00000 304 7.6124 0.00000 305 7.6732 0.00000 306 7.6897 0.00000 307 7.7476 0.00000 308 7.7485 0.00000 309 7.7752 0.00000 310 7.8357 0.00000 311 7.8934 0.00000 312 7.9294 0.00000 313 7.9551 0.00000 314 8.0001 0.00000 315 8.0329 0.00000 316 8.0710 0.00000 317 8.1051 0.00000 318 8.1394 0.00000 319 8.1447 0.00000 320 8.1585 0.00000 321 8.1682 0.00000 322 8.2371 0.00000 323 8.2934 0.00000 324 8.3100 0.00000 325 8.3387 0.00000 326 8.3515 0.00000 327 8.3604 0.00000 328 8.3851 0.00000 329 8.4226 0.00000 330 8.4801 0.00000 331 8.4887 0.00000 332 8.5386 0.00000 333 8.5708 0.00000 334 8.5966 0.00000 335 8.6328 0.00000 336 8.6725 0.00000 337 8.6969 0.00000 338 8.7033 0.00000 339 8.7182 0.00000 340 8.7819 0.00000 341 8.8180 0.00000 342 8.8342 0.00000 343 8.8661 0.00000 344 8.8802 0.00000 345 8.9619 0.00000 346 8.9750 0.00000 347 9.0195 0.00000 348 9.0595 0.00000 349 9.1014 0.00000 350 9.1049 0.00000 351 9.1334 0.00000 352 9.1649 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9779 2.00000 2 -27.9779 2.00000 3 -27.6462 2.00000 4 -27.6461 2.00000 5 -27.6052 2.00000 6 -27.6050 2.00000 7 -27.5977 2.00000 8 -27.5977 2.00000 9 -23.2258 2.00000 10 -23.2163 2.00000 11 -23.1630 2.00000 12 -23.1537 2.00000 13 -22.9126 2.00000 14 -22.8996 2.00000 15 -22.8474 2.00000 16 -22.8420 2.00000 17 -21.3081 2.00000 18 -21.2968 2.00000 19 -20.9362 2.00000 20 -20.9220 2.00000 21 -19.9121 2.00000 22 -19.8803 2.00000 23 -19.8798 2.00000 24 -19.8514 2.00000 25 -19.8461 2.00000 26 -19.8375 2.00000 27 -19.8336 2.00000 28 -19.7849 2.00000 29 -19.7276 2.00000 30 -19.7235 2.00000 31 -19.6942 2.00000 32 -19.6916 2.00000 33 -19.6213 2.00000 34 -19.6213 2.00000 35 -19.5507 2.00000 36 -19.4860 2.00000 37 -19.4724 2.00000 38 -19.4068 2.00000 39 -19.2684 2.00000 40 -19.1853 2.00000 41 -19.1831 2.00000 42 -19.1244 2.00000 43 -18.9997 2.00000 44 -18.9961 2.00000 45 -18.9818 2.00000 46 -18.9760 2.00000 47 -18.9530 2.00000 48 -18.9063 2.00000 49 -18.8927 2.00000 50 -18.8844 2.00000 51 -18.8795 2.00000 52 -18.8603 2.00000 53 -18.8591 2.00000 54 -18.7947 2.00000 55 -18.6956 2.00000 56 -18.6942 2.00000 57 -18.6735 2.00000 58 -18.6709 2.00000 59 -18.6276 2.00000 60 -18.6251 2.00000 61 -18.6047 2.00000 62 -18.6040 2.00000 63 -13.3997 2.00000 64 -13.3983 2.00000 65 -13.1121 2.00000 66 -13.1120 2.00000 67 -12.9385 2.00000 68 -12.9377 2.00000 69 -12.8085 2.00000 70 -12.8052 2.00000 71 -11.5088 2.00000 72 -11.5074 2.00000 73 -11.4790 2.00000 74 -11.4785 2.00000 75 -11.4581 2.00000 76 -11.4578 2.00000 77 -11.2073 2.00000 78 -11.2052 2.00000 79 -11.1789 2.00000 80 -11.1775 2.00000 81 -11.1683 2.00000 82 -11.1674 2.00000 83 -11.1653 2.00000 84 -11.1512 2.00000 85 -11.1477 2.00000 86 -11.1419 2.00000 87 -11.1112 2.00000 88 -11.1077 2.00000 89 -11.1042 2.00000 90 -11.0973 2.00000 91 -11.0972 2.00000 92 -11.0892 2.00000 93 -11.0766 2.00000 94 -11.0750 2.00000 95 -9.5820 2.00000 96 -9.4072 2.00000 97 -9.3853 2.00000 98 -9.3486 2.00000 99 -9.3330 2.00000 100 -9.1578 2.00000 101 -9.0774 2.00000 102 -8.9433 2.00000 103 -8.9337 2.00000 104 -8.8231 2.00000 105 -8.8068 2.00000 106 -8.6153 2.00000 107 -7.9261 2.00000 108 -7.8851 2.00000 109 -7.8739 2.00000 110 -7.8453 2.00000 111 -7.7347 2.00000 112 -7.6807 2.00000 113 -7.6260 2.00000 114 -7.6201 2.00000 115 -7.6131 2.00000 116 -7.6102 2.00000 117 -7.5868 2.00000 118 -7.5679 2.00000 119 -7.5029 2.00000 120 -7.4751 2.00000 121 -7.4603 2.00000 122 -7.4591 2.00000 123 -7.3692 2.00000 124 -7.3086 2.00000 125 -7.1132 2.00000 126 -6.9951 2.00000 127 -6.9698 2.00000 128 -6.9465 2.00000 129 -6.8395 2.00000 130 -6.8234 2.00000 131 -6.6734 2.00000 132 -6.6086 2.00000 133 -6.6057 2.00000 134 -6.5504 2.00000 135 -6.5171 2.00000 136 -6.4612 2.00000 137 -6.4432 2.00000 138 -6.3182 2.00000 139 -6.2781 2.00000 140 -6.2066 2.00000 141 -6.1750 2.00000 142 -6.1299 2.00000 143 -6.0810 2.00000 144 -6.0655 2.00000 145 -5.9697 2.00000 146 -5.9549 2.00000 147 -5.9101 2.00000 148 -5.8388 2.00000 149 -5.7727 2.00000 150 -5.6760 2.00000 151 -5.6710 2.00000 152 -5.6620 2.00000 153 -5.3428 2.00000 154 -5.2205 2.00000 155 -4.9454 2.00000 156 -4.8983 2.00000 157 -4.8225 2.00000 158 -4.7796 2.00000 159 -4.6976 2.00000 160 -4.5697 2.00000 161 -4.5628 2.00000 162 -4.5472 2.00000 163 -4.3842 2.00000 164 -4.3768 2.00000 165 -4.2646 2.00000 166 -4.2589 2.00000 167 -4.2438 2.00000 168 -4.1236 2.00000 169 -4.1162 2.00000 170 -3.8922 2.00000 171 -3.7280 2.00000 172 -3.7128 2.00000 173 -3.6242 2.00000 174 -3.5689 2.00000 175 -3.5565 2.00000 176 -3.4932 2.00000 177 -3.3814 2.00000 178 -3.3629 2.00000 179 -3.3329 2.00000 180 -3.3134 2.00000 181 -3.1919 2.00000 182 -3.1867 2.00000 183 -3.1766 2.00000 184 -3.1645 2.00000 185 -3.1600 2.00000 186 -3.1122 2.00000 187 -3.0964 2.00000 188 -3.0857 2.00000 189 -3.0631 2.00000 190 -3.0075 2.00000 191 -2.9330 2.00000 192 -2.9246 2.00000 193 -2.9018 2.00000 194 -2.8988 2.00000 195 -2.8571 2.00000 196 -2.8571 2.00000 197 -2.8154 2.00000 198 -2.7784 2.00000 199 -2.7122 2.00000 200 -2.6783 2.00000 201 -2.6765 2.00000 202 -2.6754 2.00000 203 -2.5924 2.00000 204 -2.5809 2.00000 205 -2.5446 2.00000 206 -2.5055 2.00000 207 -2.4952 2.00000 208 -2.4859 2.00000 209 -2.4586 2.00000 210 -2.4201 2.00000 211 -2.3535 2.00000 212 -2.3438 2.00000 213 -2.3422 2.00000 214 -2.3262 2.00000 215 -2.3020 2.00000 216 -2.2387 2.00000 217 -2.2337 2.00000 218 -2.2116 2.00000 219 -2.1862 2.00000 220 -2.1857 2.00000 221 -2.1706 2.00000 222 -2.1658 2.00000 223 -2.1417 2.00000 224 -2.0931 2.00000 225 -1.8425 2.00000 226 -1.8285 2.00000 227 -1.7967 2.00000 228 -1.7559 2.00000 229 -1.6650 2.00000 230 -1.6395 2.00000 231 -1.5811 2.00000 232 -1.5801 2.00000 233 -1.5633 2.00000 234 -1.5163 2.00000 235 -1.4744 2.00000 236 -1.4401 2.00000 237 -1.4357 2.00000 238 -1.4293 2.00000 239 -1.3877 2.00000 240 -1.3826 2.00000 241 -1.3517 2.00000 242 -1.3385 2.00000 243 -1.3147 2.00000 244 -1.2689 2.00000 245 -1.2570 2.00000 246 -1.1476 2.00000 247 -1.1349 2.00000 248 -1.1108 2.00000 249 -1.0662 2.00000 250 -1.0524 2.00000 251 -1.0337 2.00000 252 -1.0303 2.00000 253 -1.0105 2.00000 254 -0.9987 2.00000 255 -0.9829 2.00000 256 -0.9285 2.00000 257 -0.9212 2.00000 258 -0.9074 2.00000 259 -0.8910 2.00000 260 -0.8855 2.00000 261 -0.8607 2.00000 262 -0.8520 2.00000 263 -0.8484 2.00000 264 -0.8361 2.00000 265 -0.7823 2.00000 266 -0.7680 2.00000 267 -0.7540 2.00000 268 -0.7488 2.00000 269 -0.7408 2.00000 270 -0.6772 2.00000 271 -0.6750 2.00000 272 -0.6208 2.00000 273 -0.6202 2.00000 274 -0.5956 2.00000 275 -0.5733 2.00000 276 -0.5046 2.00000 277 -0.5024 2.00000 278 -0.4411 2.00000 279 -0.4275 2.00000 280 -0.4246 2.00000 281 4.5856 0.00000 282 4.7186 0.00000 283 5.2086 0.00000 284 5.7830 0.00000 285 6.0156 0.00000 286 6.0585 0.00000 287 6.2619 0.00000 288 6.3633 0.00000 289 6.6016 0.00000 290 6.6615 0.00000 291 7.0332 0.00000 292 7.0988 0.00000 293 7.1354 0.00000 294 7.1675 0.00000 295 7.2912 0.00000 296 7.2933 0.00000 297 7.3597 0.00000 298 7.3792 0.00000 299 7.3942 0.00000 300 7.4152 0.00000 301 7.4970 0.00000 302 7.5011 0.00000 303 7.6235 0.00000 304 7.6391 0.00000 305 7.6864 0.00000 306 7.6922 0.00000 307 7.7268 0.00000 308 7.7898 0.00000 309 7.8204 0.00000 310 7.8651 0.00000 311 7.8658 0.00000 312 7.9170 0.00000 313 7.9377 0.00000 314 7.9725 0.00000 315 8.0567 0.00000 316 8.0753 0.00000 317 8.1136 0.00000 318 8.1282 0.00000 319 8.1451 0.00000 320 8.1491 0.00000 321 8.1846 0.00000 322 8.2234 0.00000 323 8.2238 0.00000 324 8.2790 0.00000 325 8.2884 0.00000 326 8.3798 0.00000 327 8.3954 0.00000 328 8.4343 0.00000 329 8.4479 0.00000 330 8.4618 0.00000 331 8.5241 0.00000 332 8.5616 0.00000 333 8.5847 0.00000 334 8.5981 0.00000 335 8.6134 0.00000 336 8.6342 0.00000 337 8.6675 0.00000 338 8.6814 0.00000 339 8.6990 0.00000 340 8.7092 0.00000 341 8.8112 0.00000 342 8.8460 0.00000 343 8.8547 0.00000 344 8.8919 0.00000 345 8.9132 0.00000 346 8.9541 0.00000 347 8.9665 0.00000 348 9.0614 0.00000 349 9.0744 0.00000 350 9.1015 0.00000 351 9.1212 0.00000 352 9.1457 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9779 2.00000 2 -27.9779 2.00000 3 -27.6462 2.00000 4 -27.6461 2.00000 5 -27.6052 2.00000 6 -27.6050 2.00000 7 -27.5977 2.00000 8 -27.5977 2.00000 9 -23.2274 2.00000 10 -23.2139 2.00000 11 -23.1607 2.00000 12 -23.1556 2.00000 13 -22.9117 2.00000 14 -22.9011 2.00000 15 -22.8487 2.00000 16 -22.8408 2.00000 17 -21.3042 2.00000 18 -21.3005 2.00000 19 -20.9315 2.00000 20 -20.9266 2.00000 21 -19.9193 2.00000 22 -19.8804 2.00000 23 -19.8794 2.00000 24 -19.8659 2.00000 25 -19.8396 2.00000 26 -19.8309 2.00000 27 -19.8265 2.00000 28 -19.7800 2.00000 29 -19.7282 2.00000 30 -19.7240 2.00000 31 -19.6924 2.00000 32 -19.6918 2.00000 33 -19.6234 2.00000 34 -19.6190 2.00000 35 -19.5620 2.00000 36 -19.4780 2.00000 37 -19.4724 2.00000 38 -19.3994 2.00000 39 -19.2619 2.00000 40 -19.1906 2.00000 41 -19.1859 2.00000 42 -19.1237 2.00000 43 -18.9987 2.00000 44 -18.9969 2.00000 45 -18.9891 2.00000 46 -18.9720 2.00000 47 -18.9489 2.00000 48 -18.9076 2.00000 49 -18.8903 2.00000 50 -18.8899 2.00000 51 -18.8787 2.00000 52 -18.8553 2.00000 53 -18.8543 2.00000 54 -18.7926 2.00000 55 -18.7017 2.00000 56 -18.6998 2.00000 57 -18.6730 2.00000 58 -18.6691 2.00000 59 -18.6308 2.00000 60 -18.6285 2.00000 61 -18.6060 2.00000 62 -18.5994 2.00000 63 -13.4061 2.00000 64 -13.4055 2.00000 65 -13.1020 2.00000 66 -13.1017 2.00000 67 -12.9403 2.00000 68 -12.9374 2.00000 69 -12.8083 2.00000 70 -12.8055 2.00000 71 -11.5095 2.00000 72 -11.5081 2.00000 73 -11.4796 2.00000 74 -11.4782 2.00000 75 -11.4608 2.00000 76 -11.4602 2.00000 77 -11.2079 2.00000 78 -11.2067 2.00000 79 -11.1782 2.00000 80 -11.1770 2.00000 81 -11.1675 2.00000 82 -11.1663 2.00000 83 -11.1660 2.00000 84 -11.1503 2.00000 85 -11.1470 2.00000 86 -11.1420 2.00000 87 -11.1110 2.00000 88 -11.1077 2.00000 89 -11.1041 2.00000 90 -11.0982 2.00000 91 -11.0957 2.00000 92 -11.0904 2.00000 93 -11.0766 2.00000 94 -11.0741 2.00000 95 -9.5146 2.00000 96 -9.4053 2.00000 97 -9.3898 2.00000 98 -9.2916 2.00000 99 -9.2574 2.00000 100 -9.1922 2.00000 101 -9.0686 2.00000 102 -8.9384 2.00000 103 -8.9231 2.00000 104 -8.8953 2.00000 105 -8.8891 2.00000 106 -8.7673 2.00000 107 -7.9085 2.00000 108 -7.8770 2.00000 109 -7.8744 2.00000 110 -7.8597 2.00000 111 -7.7272 2.00000 112 -7.6763 2.00000 113 -7.6528 2.00000 114 -7.6488 2.00000 115 -7.6421 2.00000 116 -7.6015 2.00000 117 -7.5450 2.00000 118 -7.5179 2.00000 119 -7.4900 2.00000 120 -7.4622 2.00000 121 -7.4620 2.00000 122 -7.4477 2.00000 123 -7.3932 2.00000 124 -7.2905 2.00000 125 -7.1683 2.00000 126 -7.0556 2.00000 127 -6.9084 2.00000 128 -6.8530 2.00000 129 -6.8208 2.00000 130 -6.7794 2.00000 131 -6.6690 2.00000 132 -6.6658 2.00000 133 -6.5790 2.00000 134 -6.5044 2.00000 135 -6.5010 2.00000 136 -6.4230 2.00000 137 -6.3336 2.00000 138 -6.3225 2.00000 139 -6.3212 2.00000 140 -6.2604 2.00000 141 -6.2570 2.00000 142 -6.1251 2.00000 143 -6.1045 2.00000 144 -6.1019 2.00000 145 -6.0082 2.00000 146 -5.9228 2.00000 147 -5.8928 2.00000 148 -5.8714 2.00000 149 -5.7974 2.00000 150 -5.6956 2.00000 151 -5.6477 2.00000 152 -5.6301 2.00000 153 -5.2527 2.00000 154 -5.2391 2.00000 155 -4.9770 2.00000 156 -4.9040 2.00000 157 -4.8849 2.00000 158 -4.6995 2.00000 159 -4.6918 2.00000 160 -4.6463 2.00000 161 -4.5646 2.00000 162 -4.5151 2.00000 163 -4.3849 2.00000 164 -4.3658 2.00000 165 -4.2836 2.00000 166 -4.2444 2.00000 167 -4.2314 2.00000 168 -4.1138 2.00000 169 -4.0990 2.00000 170 -3.9166 2.00000 171 -3.7205 2.00000 172 -3.7040 2.00000 173 -3.6607 2.00000 174 -3.5563 2.00000 175 -3.5235 2.00000 176 -3.5105 2.00000 177 -3.4123 2.00000 178 -3.3412 2.00000 179 -3.3258 2.00000 180 -3.3053 2.00000 181 -3.2170 2.00000 182 -3.2160 2.00000 183 -3.1862 2.00000 184 -3.1023 2.00000 185 -3.1003 2.00000 186 -3.0789 2.00000 187 -3.0774 2.00000 188 -3.0664 2.00000 189 -3.0153 2.00000 190 -2.9961 2.00000 191 -2.9784 2.00000 192 -2.9469 2.00000 193 -2.9403 2.00000 194 -2.9295 2.00000 195 -2.8216 2.00000 196 -2.7979 2.00000 197 -2.7865 2.00000 198 -2.7853 2.00000 199 -2.7351 2.00000 200 -2.7198 2.00000 201 -2.7085 2.00000 202 -2.6836 2.00000 203 -2.6174 2.00000 204 -2.6093 2.00000 205 -2.5661 2.00000 206 -2.5489 2.00000 207 -2.5374 2.00000 208 -2.5354 2.00000 209 -2.5112 2.00000 210 -2.4758 2.00000 211 -2.3918 2.00000 212 -2.2906 2.00000 213 -2.2838 2.00000 214 -2.2799 2.00000 215 -2.2521 2.00000 216 -2.2313 2.00000 217 -2.2166 2.00000 218 -2.2139 2.00000 219 -2.1880 2.00000 220 -2.1505 2.00000 221 -2.1251 2.00000 222 -2.1041 2.00000 223 -2.0492 2.00000 224 -2.0130 2.00000 225 -1.8395 2.00000 226 -1.8237 2.00000 227 -1.8175 2.00000 228 -1.8042 2.00000 229 -1.6765 2.00000 230 -1.6646 2.00000 231 -1.5700 2.00000 232 -1.5630 2.00000 233 -1.5586 2.00000 234 -1.5290 2.00000 235 -1.5237 2.00000 236 -1.5080 2.00000 237 -1.4953 2.00000 238 -1.4511 2.00000 239 -1.3994 2.00000 240 -1.3876 2.00000 241 -1.3626 2.00000 242 -1.3116 2.00000 243 -1.2655 2.00000 244 -1.2504 2.00000 245 -1.1735 2.00000 246 -1.1375 2.00000 247 -1.1347 2.00000 248 -1.1256 2.00000 249 -1.0875 2.00000 250 -1.0627 2.00000 251 -1.0441 2.00000 252 -1.0153 2.00000 253 -1.0077 2.00000 254 -1.0002 2.00000 255 -0.9947 2.00000 256 -0.9787 2.00000 257 -0.9407 2.00000 258 -0.9281 2.00000 259 -0.9183 2.00000 260 -0.9002 2.00000 261 -0.8815 2.00000 262 -0.8454 2.00000 263 -0.8249 2.00000 264 -0.8068 2.00000 265 -0.8030 2.00000 266 -0.7838 2.00000 267 -0.7740 2.00000 268 -0.7331 2.00000 269 -0.7298 2.00000 270 -0.7157 2.00000 271 -0.6924 2.00000 272 -0.6655 2.00000 273 -0.6242 2.00000 274 -0.5767 2.00000 275 -0.5373 2.00000 276 -0.5189 2.00000 277 -0.4817 2.00000 278 -0.4651 2.00000 279 -0.4213 2.00000 280 -0.4208 2.00000 281 4.6549 0.00000 282 4.7956 0.00000 283 5.4417 0.00000 284 5.6351 0.00000 285 6.0367 0.00000 286 6.1235 0.00000 287 6.3108 0.00000 288 6.3894 0.00000 289 6.7051 0.00000 290 6.7803 0.00000 291 6.8742 0.00000 292 6.9519 0.00000 293 7.0080 0.00000 294 7.0282 0.00000 295 7.1495 0.00000 296 7.2156 0.00000 297 7.3000 0.00000 298 7.3545 0.00000 299 7.3685 0.00000 300 7.3853 0.00000 301 7.4787 0.00000 302 7.5173 0.00000 303 7.5672 0.00000 304 7.6502 0.00000 305 7.6507 0.00000 306 7.6638 0.00000 307 7.6980 0.00000 308 7.7300 0.00000 309 7.7749 0.00000 310 7.8837 0.00000 311 7.8991 0.00000 312 7.9289 0.00000 313 8.0082 0.00000 314 8.0209 0.00000 315 8.0320 0.00000 316 8.0946 0.00000 317 8.1153 0.00000 318 8.1178 0.00000 319 8.1314 0.00000 320 8.1583 0.00000 321 8.1850 0.00000 322 8.2604 0.00000 323 8.2807 0.00000 324 8.3078 0.00000 325 8.3383 0.00000 326 8.3643 0.00000 327 8.4278 0.00000 328 8.4440 0.00000 329 8.4822 0.00000 330 8.4910 0.00000 331 8.5172 0.00000 332 8.5598 0.00000 333 8.5864 0.00000 334 8.5908 0.00000 335 8.6610 0.00000 336 8.6717 0.00000 337 8.6860 0.00000 338 8.7253 0.00000 339 8.7439 0.00000 340 8.7603 0.00000 341 8.7777 0.00000 342 8.8876 0.00000 343 8.9449 0.00000 344 8.9599 0.00000 345 8.9651 0.00000 346 8.9994 0.00000 347 9.0271 0.00000 348 9.0607 0.00000 349 9.0883 0.00000 350 9.1224 0.00000 351 9.1329 0.00000 352 9.1644 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9779 2.00000 2 -27.9779 2.00000 3 -27.6462 2.00000 4 -27.6461 2.00000 5 -27.6051 2.00000 6 -27.6051 2.00000 7 -27.5977 2.00000 8 -27.5977 2.00000 9 -23.2265 2.00000 10 -23.2150 2.00000 11 -23.1617 2.00000 12 -23.1547 2.00000 13 -22.9123 2.00000 14 -22.9005 2.00000 15 -22.8481 2.00000 16 -22.8415 2.00000 17 -21.3045 2.00000 18 -21.3005 2.00000 19 -20.9317 2.00000 20 -20.9267 2.00000 21 -19.9202 2.00000 22 -19.8803 2.00000 23 -19.8798 2.00000 24 -19.8617 2.00000 25 -19.8376 2.00000 26 -19.8349 2.00000 27 -19.8292 2.00000 28 -19.7793 2.00000 29 -19.7260 2.00000 30 -19.7258 2.00000 31 -19.6927 2.00000 32 -19.6922 2.00000 33 -19.6212 2.00000 34 -19.6211 2.00000 35 -19.5619 2.00000 36 -19.4781 2.00000 37 -19.4727 2.00000 38 -19.3994 2.00000 39 -19.2642 2.00000 40 -19.1894 2.00000 41 -19.1838 2.00000 42 -19.1247 2.00000 43 -18.9989 2.00000 44 -18.9986 2.00000 45 -18.9803 2.00000 46 -18.9792 2.00000 47 -18.9520 2.00000 48 -18.9019 2.00000 49 -18.8956 2.00000 50 -18.8861 2.00000 51 -18.8797 2.00000 52 -18.8561 2.00000 53 -18.8546 2.00000 54 -18.7922 2.00000 55 -18.7019 2.00000 56 -18.7001 2.00000 57 -18.6727 2.00000 58 -18.6696 2.00000 59 -18.6303 2.00000 60 -18.6294 2.00000 61 -18.6046 2.00000 62 -18.6006 2.00000 63 -13.4060 2.00000 64 -13.4056 2.00000 65 -13.1019 2.00000 66 -13.1018 2.00000 67 -12.9394 2.00000 68 -12.9385 2.00000 69 -12.8070 2.00000 70 -12.8065 2.00000 71 -11.5094 2.00000 72 -11.5084 2.00000 73 -11.4794 2.00000 74 -11.4784 2.00000 75 -11.4606 2.00000 76 -11.4603 2.00000 77 -11.2077 2.00000 78 -11.2073 2.00000 79 -11.1779 2.00000 80 -11.1778 2.00000 81 -11.1673 2.00000 82 -11.1669 2.00000 83 -11.1600 2.00000 84 -11.1598 2.00000 85 -11.1428 2.00000 86 -11.1423 2.00000 87 -11.1103 2.00000 88 -11.1099 2.00000 89 -11.1002 2.00000 90 -11.1000 2.00000 91 -11.0939 2.00000 92 -11.0939 2.00000 93 -11.0752 2.00000 94 -11.0749 2.00000 95 -9.5133 2.00000 96 -9.4085 2.00000 97 -9.3883 2.00000 98 -9.2923 2.00000 99 -9.2538 2.00000 100 -9.1820 2.00000 101 -9.0669 2.00000 102 -8.9546 2.00000 103 -8.9272 2.00000 104 -8.9143 2.00000 105 -8.8774 2.00000 106 -8.7520 2.00000 107 -7.8993 2.00000 108 -7.8779 2.00000 109 -7.8751 2.00000 110 -7.8659 2.00000 111 -7.7168 2.00000 112 -7.7125 2.00000 113 -7.6635 2.00000 114 -7.6312 2.00000 115 -7.6303 2.00000 116 -7.5588 2.00000 117 -7.5519 2.00000 118 -7.5464 2.00000 119 -7.4922 2.00000 120 -7.4779 2.00000 121 -7.4528 2.00000 122 -7.4475 2.00000 123 -7.4011 2.00000 124 -7.2730 2.00000 125 -7.1648 2.00000 126 -7.0831 2.00000 127 -6.9121 2.00000 128 -6.8705 2.00000 129 -6.7759 2.00000 130 -6.7732 2.00000 131 -6.6642 2.00000 132 -6.6477 2.00000 133 -6.5703 2.00000 134 -6.5498 2.00000 135 -6.5033 2.00000 136 -6.4484 2.00000 137 -6.3271 2.00000 138 -6.3138 2.00000 139 -6.2800 2.00000 140 -6.2737 2.00000 141 -6.2711 2.00000 142 -6.1265 2.00000 143 -6.1141 2.00000 144 -6.1053 2.00000 145 -5.9996 2.00000 146 -5.9184 2.00000 147 -5.9016 2.00000 148 -5.8553 2.00000 149 -5.7970 2.00000 150 -5.6806 2.00000 151 -5.6496 2.00000 152 -5.6447 2.00000 153 -5.2571 2.00000 154 -5.2474 2.00000 155 -4.9503 2.00000 156 -4.9443 2.00000 157 -4.8528 2.00000 158 -4.7296 2.00000 159 -4.7020 2.00000 160 -4.5923 2.00000 161 -4.5584 2.00000 162 -4.5150 2.00000 163 -4.4179 2.00000 164 -4.3749 2.00000 165 -4.2799 2.00000 166 -4.2398 2.00000 167 -4.2311 2.00000 168 -4.1173 2.00000 169 -4.1015 2.00000 170 -3.9340 2.00000 171 -3.7196 2.00000 172 -3.6901 2.00000 173 -3.6646 2.00000 174 -3.5495 2.00000 175 -3.5276 2.00000 176 -3.4934 2.00000 177 -3.4156 2.00000 178 -3.3778 2.00000 179 -3.3090 2.00000 180 -3.3058 2.00000 181 -3.2185 2.00000 182 -3.2082 2.00000 183 -3.1429 2.00000 184 -3.1269 2.00000 185 -3.0937 2.00000 186 -3.0771 2.00000 187 -3.0692 2.00000 188 -3.0430 2.00000 189 -3.0210 2.00000 190 -3.0066 2.00000 191 -3.0003 2.00000 192 -2.9826 2.00000 193 -2.9665 2.00000 194 -2.9119 2.00000 195 -2.8186 2.00000 196 -2.7832 2.00000 197 -2.7804 2.00000 198 -2.7570 2.00000 199 -2.7367 2.00000 200 -2.7345 2.00000 201 -2.6771 2.00000 202 -2.6534 2.00000 203 -2.6436 2.00000 204 -2.6259 2.00000 205 -2.5931 2.00000 206 -2.5512 2.00000 207 -2.5447 2.00000 208 -2.5294 2.00000 209 -2.4987 2.00000 210 -2.4262 2.00000 211 -2.3906 2.00000 212 -2.3256 2.00000 213 -2.3002 2.00000 214 -2.2627 2.00000 215 -2.2595 2.00000 216 -2.2390 2.00000 217 -2.2070 2.00000 218 -2.2048 2.00000 219 -2.1761 2.00000 220 -2.1655 2.00000 221 -2.1448 2.00000 222 -2.0889 2.00000 223 -2.0619 2.00000 224 -2.0162 2.00000 225 -1.8426 2.00000 226 -1.8354 2.00000 227 -1.8135 2.00000 228 -1.8037 2.00000 229 -1.6858 2.00000 230 -1.6504 2.00000 231 -1.5781 2.00000 232 -1.5697 2.00000 233 -1.5543 2.00000 234 -1.5305 2.00000 235 -1.5164 2.00000 236 -1.4949 2.00000 237 -1.4931 2.00000 238 -1.4623 2.00000 239 -1.4062 2.00000 240 -1.3886 2.00000 241 -1.3349 2.00000 242 -1.3243 2.00000 243 -1.2666 2.00000 244 -1.2610 2.00000 245 -1.1996 2.00000 246 -1.1438 2.00000 247 -1.1178 2.00000 248 -1.0931 2.00000 249 -1.0789 2.00000 250 -1.0549 2.00000 251 -1.0379 2.00000 252 -1.0335 2.00000 253 -1.0216 2.00000 254 -1.0176 2.00000 255 -1.0032 2.00000 256 -0.9810 2.00000 257 -0.9474 2.00000 258 -0.9200 2.00000 259 -0.8887 2.00000 260 -0.8856 2.00000 261 -0.8639 2.00000 262 -0.8518 2.00000 263 -0.8449 2.00000 264 -0.8210 2.00000 265 -0.7893 2.00000 266 -0.7888 2.00000 267 -0.7532 2.00000 268 -0.7416 2.00000 269 -0.7228 2.00000 270 -0.7059 2.00000 271 -0.7041 2.00000 272 -0.6751 2.00000 273 -0.6191 2.00000 274 -0.6008 2.00000 275 -0.5626 2.00000 276 -0.4825 2.00000 277 -0.4706 2.00000 278 -0.4621 2.00000 279 -0.4450 2.00000 280 -0.4219 2.00000 281 4.7098 0.00000 282 4.8848 0.00000 283 5.3428 0.00000 284 5.5526 0.00000 285 6.0767 0.00000 286 6.1874 0.00000 287 6.1952 0.00000 288 6.2231 0.00000 289 6.6934 0.00000 290 6.7821 0.00000 291 6.8766 0.00000 292 6.9083 0.00000 293 7.0798 0.00000 294 7.1699 0.00000 295 7.2529 0.00000 296 7.2975 0.00000 297 7.3243 0.00000 298 7.3557 0.00000 299 7.3867 0.00000 300 7.4446 0.00000 301 7.4875 0.00000 302 7.4884 0.00000 303 7.5507 0.00000 304 7.6173 0.00000 305 7.6436 0.00000 306 7.7151 0.00000 307 7.7290 0.00000 308 7.7517 0.00000 309 7.8123 0.00000 310 7.8472 0.00000 311 7.8891 0.00000 312 7.9121 0.00000 313 7.9592 0.00000 314 7.9780 0.00000 315 8.0075 0.00000 316 8.0353 0.00000 317 8.0760 0.00000 318 8.1293 0.00000 319 8.1465 0.00000 320 8.1594 0.00000 321 8.1643 0.00000 322 8.2546 0.00000 323 8.2591 0.00000 324 8.2823 0.00000 325 8.3151 0.00000 326 8.3633 0.00000 327 8.3844 0.00000 328 8.3949 0.00000 329 8.4777 0.00000 330 8.5073 0.00000 331 8.5159 0.00000 332 8.5388 0.00000 333 8.6113 0.00000 334 8.6251 0.00000 335 8.6443 0.00000 336 8.6895 0.00000 337 8.7155 0.00000 338 8.7317 0.00000 339 8.7459 0.00000 340 8.7940 0.00000 341 8.8707 0.00000 342 8.8748 0.00000 343 8.8956 0.00000 344 8.9094 0.00000 345 8.9664 0.00000 346 9.0235 0.00000 347 9.0266 0.00000 348 9.0276 0.00000 349 9.0934 0.00000 350 9.0957 0.00000 351 9.1524 0.00000 352 9.2248 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9779 2.00000 2 -27.9779 2.00000 3 -27.6462 2.00000 4 -27.6461 2.00000 5 -27.6052 2.00000 6 -27.6050 2.00000 7 -27.5977 2.00000 8 -27.5977 2.00000 9 -23.2255 2.00000 10 -23.2160 2.00000 11 -23.1629 2.00000 12 -23.1536 2.00000 13 -22.9129 2.00000 14 -22.8999 2.00000 15 -22.8475 2.00000 16 -22.8421 2.00000 17 -21.3044 2.00000 18 -21.3005 2.00000 19 -20.9316 2.00000 20 -20.9267 2.00000 21 -19.9206 2.00000 22 -19.8803 2.00000 23 -19.8797 2.00000 24 -19.8574 2.00000 25 -19.8384 2.00000 26 -19.8371 2.00000 27 -19.8316 2.00000 28 -19.7777 2.00000 29 -19.7266 2.00000 30 -19.7251 2.00000 31 -19.6939 2.00000 32 -19.6914 2.00000 33 -19.6215 2.00000 34 -19.6205 2.00000 35 -19.5619 2.00000 36 -19.4784 2.00000 37 -19.4731 2.00000 38 -19.3992 2.00000 39 -19.2666 2.00000 40 -19.1871 2.00000 41 -19.1828 2.00000 42 -19.1257 2.00000 43 -18.9987 2.00000 44 -18.9967 2.00000 45 -18.9817 2.00000 46 -18.9786 2.00000 47 -18.9548 2.00000 48 -18.8982 2.00000 49 -18.8944 2.00000 50 -18.8848 2.00000 51 -18.8831 2.00000 52 -18.8565 2.00000 53 -18.8557 2.00000 54 -18.7919 2.00000 55 -18.7017 2.00000 56 -18.7005 2.00000 57 -18.6725 2.00000 58 -18.6698 2.00000 59 -18.6319 2.00000 60 -18.6274 2.00000 61 -18.6034 2.00000 62 -18.6021 2.00000 63 -13.4065 2.00000 64 -13.4050 2.00000 65 -13.1018 2.00000 66 -13.1018 2.00000 67 -12.9395 2.00000 68 -12.9383 2.00000 69 -12.8086 2.00000 70 -12.8048 2.00000 71 -11.5094 2.00000 72 -11.5087 2.00000 73 -11.4806 2.00000 74 -11.4771 2.00000 75 -11.4606 2.00000 76 -11.4604 2.00000 77 -11.2084 2.00000 78 -11.2060 2.00000 79 -11.1781 2.00000 80 -11.1771 2.00000 81 -11.1676 2.00000 82 -11.1672 2.00000 83 -11.1655 2.00000 84 -11.1517 2.00000 85 -11.1479 2.00000 86 -11.1417 2.00000 87 -11.1112 2.00000 88 -11.1074 2.00000 89 -11.1055 2.00000 90 -11.0973 2.00000 91 -11.0962 2.00000 92 -11.0898 2.00000 93 -11.0768 2.00000 94 -11.0736 2.00000 95 -9.5150 2.00000 96 -9.4040 2.00000 97 -9.3897 2.00000 98 -9.2866 2.00000 99 -9.2552 2.00000 100 -9.1708 2.00000 101 -9.0821 2.00000 102 -8.9467 2.00000 103 -8.9386 2.00000 104 -8.8999 2.00000 105 -8.8939 2.00000 106 -8.7478 2.00000 107 -7.8897 2.00000 108 -7.8835 2.00000 109 -7.8707 2.00000 110 -7.8679 2.00000 111 -7.7341 2.00000 112 -7.6708 2.00000 113 -7.6592 2.00000 114 -7.6480 2.00000 115 -7.6115 2.00000 116 -7.5879 2.00000 117 -7.5798 2.00000 118 -7.5388 2.00000 119 -7.4845 2.00000 120 -7.4767 2.00000 121 -7.4706 2.00000 122 -7.4638 2.00000 123 -7.3805 2.00000 124 -7.2708 2.00000 125 -7.1410 2.00000 126 -7.0763 2.00000 127 -6.9356 2.00000 128 -6.8278 2.00000 129 -6.8268 2.00000 130 -6.7350 2.00000 131 -6.6614 2.00000 132 -6.6599 2.00000 133 -6.5821 2.00000 134 -6.5460 2.00000 135 -6.5394 2.00000 136 -6.4393 2.00000 137 -6.3208 2.00000 138 -6.2902 2.00000 139 -6.2855 2.00000 140 -6.2784 2.00000 141 -6.2631 2.00000 142 -6.1514 2.00000 143 -6.1011 2.00000 144 -6.0912 2.00000 145 -6.0101 2.00000 146 -5.9246 2.00000 147 -5.9022 2.00000 148 -5.8340 2.00000 149 -5.7955 2.00000 150 -5.6678 2.00000 151 -5.6672 2.00000 152 -5.6491 2.00000 153 -5.3065 2.00000 154 -5.1962 2.00000 155 -4.9716 2.00000 156 -4.9283 2.00000 157 -4.8198 2.00000 158 -4.8037 2.00000 159 -4.6737 2.00000 160 -4.5585 2.00000 161 -4.5578 2.00000 162 -4.4687 2.00000 163 -4.4524 2.00000 164 -4.4310 2.00000 165 -4.2779 2.00000 166 -4.2510 2.00000 167 -4.2377 2.00000 168 -4.1132 2.00000 169 -4.0741 2.00000 170 -3.9138 2.00000 171 -3.7312 2.00000 172 -3.7255 2.00000 173 -3.6441 2.00000 174 -3.5555 2.00000 175 -3.5312 2.00000 176 -3.5080 2.00000 177 -3.3995 2.00000 178 -3.3771 2.00000 179 -3.3129 2.00000 180 -3.3117 2.00000 181 -3.2021 2.00000 182 -3.1705 2.00000 183 -3.1243 2.00000 184 -3.1182 2.00000 185 -3.1128 2.00000 186 -3.0912 2.00000 187 -3.0433 2.00000 188 -3.0353 2.00000 189 -3.0252 2.00000 190 -3.0192 2.00000 191 -3.0108 2.00000 192 -2.9849 2.00000 193 -2.9229 2.00000 194 -2.9082 2.00000 195 -2.8717 2.00000 196 -2.7962 2.00000 197 -2.7590 2.00000 198 -2.7416 2.00000 199 -2.7387 2.00000 200 -2.7123 2.00000 201 -2.7016 2.00000 202 -2.6988 2.00000 203 -2.6400 2.00000 204 -2.6134 2.00000 205 -2.5971 2.00000 206 -2.5721 2.00000 207 -2.5370 2.00000 208 -2.5072 2.00000 209 -2.4784 2.00000 210 -2.4605 2.00000 211 -2.3789 2.00000 212 -2.3425 2.00000 213 -2.2924 2.00000 214 -2.2822 2.00000 215 -2.2372 2.00000 216 -2.2177 2.00000 217 -2.2094 2.00000 218 -2.2013 2.00000 219 -2.1875 2.00000 220 -2.1658 2.00000 221 -2.1547 2.00000 222 -2.0918 2.00000 223 -2.0542 2.00000 224 -2.0133 2.00000 225 -1.8578 2.00000 226 -1.8309 2.00000 227 -1.8249 2.00000 228 -1.8017 2.00000 229 -1.6835 2.00000 230 -1.6388 2.00000 231 -1.5690 2.00000 232 -1.5626 2.00000 233 -1.5530 2.00000 234 -1.5400 2.00000 235 -1.5213 2.00000 236 -1.5125 2.00000 237 -1.4824 2.00000 238 -1.4533 2.00000 239 -1.4148 2.00000 240 -1.3925 2.00000 241 -1.3378 2.00000 242 -1.3289 2.00000 243 -1.2925 2.00000 244 -1.2518 2.00000 245 -1.1779 2.00000 246 -1.1486 2.00000 247 -1.1130 2.00000 248 -1.1083 2.00000 249 -1.0937 2.00000 250 -1.0550 2.00000 251 -1.0306 2.00000 252 -1.0255 2.00000 253 -1.0158 2.00000 254 -1.0020 2.00000 255 -0.9983 2.00000 256 -0.9976 2.00000 257 -0.9332 2.00000 258 -0.9156 2.00000 259 -0.8793 2.00000 260 -0.8759 2.00000 261 -0.8699 2.00000 262 -0.8681 2.00000 263 -0.8373 2.00000 264 -0.8145 2.00000 265 -0.7890 2.00000 266 -0.7874 2.00000 267 -0.7727 2.00000 268 -0.7551 2.00000 269 -0.7242 2.00000 270 -0.7073 2.00000 271 -0.6810 2.00000 272 -0.6707 2.00000 273 -0.6201 2.00000 274 -0.6097 2.00000 275 -0.5719 2.00000 276 -0.4956 2.00000 277 -0.4939 2.00000 278 -0.4390 2.00000 279 -0.4275 2.00000 280 -0.4224 2.00000 281 4.7323 0.00000 282 4.9263 0.00000 283 5.4489 0.00000 284 5.5868 0.00000 285 5.7654 0.00000 286 5.8568 0.00000 287 6.4449 0.00000 288 6.4847 0.00000 289 6.5721 0.00000 290 6.6266 0.00000 291 6.9298 0.00000 292 6.9909 0.00000 293 7.0817 0.00000 294 7.2477 0.00000 295 7.2485 0.00000 296 7.2714 0.00000 297 7.2717 0.00000 298 7.3332 0.00000 299 7.4368 0.00000 300 7.4456 0.00000 301 7.5630 0.00000 302 7.5763 0.00000 303 7.6177 0.00000 304 7.6247 0.00000 305 7.6764 0.00000 306 7.6794 0.00000 307 7.7113 0.00000 308 7.8085 0.00000 309 7.8325 0.00000 310 7.8605 0.00000 311 7.8784 0.00000 312 7.9212 0.00000 313 7.9560 0.00000 314 7.9567 0.00000 315 8.0057 0.00000 316 8.0115 0.00000 317 8.0164 0.00000 318 8.0892 0.00000 319 8.1040 0.00000 320 8.1586 0.00000 321 8.1850 0.00000 322 8.1934 0.00000 323 8.2086 0.00000 324 8.2193 0.00000 325 8.3556 0.00000 326 8.3882 0.00000 327 8.4154 0.00000 328 8.4341 0.00000 329 8.5299 0.00000 330 8.5589 0.00000 331 8.5610 0.00000 332 8.5664 0.00000 333 8.5902 0.00000 334 8.5967 0.00000 335 8.6303 0.00000 336 8.6396 0.00000 337 8.6768 0.00000 338 8.6896 0.00000 339 8.7290 0.00000 340 8.7496 0.00000 341 8.7931 0.00000 342 8.8908 0.00000 343 8.9541 0.00000 344 8.9675 0.00000 345 8.9733 0.00000 346 9.0244 0.00000 347 9.0489 0.00000 348 9.0604 0.00000 349 9.0903 0.00000 350 9.1303 0.00000 351 9.1319 0.00000 352 9.1335 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.153 -0.000 -0.001 -0.001 -0.000 -0.000 -0.001 0.153 -2.162 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.723 0.000 -0.000 -16.477 0.000 -0.000 -0.001 -0.001 0.000 -16.726 0.001 0.000 -16.481 0.001 -0.001 -0.003 -0.000 0.001 -16.724 -0.000 0.001 -16.479 -0.000 -0.000 -16.477 0.000 -0.000 -16.228 0.000 -0.000 -0.000 -0.001 0.000 -16.481 0.001 0.000 -16.231 0.001 -0.001 -0.003 -0.000 0.001 -16.479 -0.000 0.001 -16.229 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.043 0.000 0.011 0.044 0.000 0.000 0.001 -0.000 0.000 -0.006 0.221 0.000 0.066 0.118 0.000 -0.059 -0.090 0.000 0.000 -0.001 -0.003 0.000 0.000 0.000 3.402 0.000 0.000 -1.371 0.000 0.000 0.045 0.006 0.000 0.000 0.000 -0.011 0.066 0.000 3.190 -0.076 0.000 -1.203 0.077 0.000 0.000 0.036 -0.006 -0.011 -0.043 0.118 0.000 -0.076 3.354 0.000 0.077 -1.340 0.000 0.000 -0.033 -0.021 0.014 0.000 0.000 -1.371 0.000 0.000 1.352 0.000 0.000 -0.036 -0.006 0.000 0.000 0.000 0.011 -0.059 0.000 -1.203 0.077 0.000 1.224 -0.079 0.000 0.000 -0.030 0.008 0.010 0.044 -0.090 0.000 0.077 -1.340 0.000 -0.079 1.336 0.000 0.000 0.027 0.019 -0.009 0.000 0.000 0.045 0.000 0.000 -0.036 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.036 -0.033 0.000 -0.030 0.027 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.003 0.000 -0.006 -0.021 0.000 0.008 0.019 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.011 0.014 0.000 0.010 -0.009 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2953191 Edisp (eV): -12.13651 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1143.78360 1143.78360 1143.78360 Ewald -5247.77991 -7705.63485 -8059.68058 -0.00000 0.00000 160.32710 Hartree 5688.91873 4106.81480 4218.77298 -0.00002 -0.00006 130.84634 E(xc) -2507.03789 -2511.20490 -2513.46546 0.00018 0.00001 0.48912 Local -8599.27210 -4789.65242 -4634.70454 0.00176 0.00011 -288.69456 n-local -688.36553 -696.68026 -699.33677 -0.01207 -0.00047 -0.74083 augment 150.50452 164.71704 168.47015 -0.00085 -0.00008 0.53186 Kinetic 10071.77564 10299.30750 10377.20244 0.06715 0.00648 -0.98186 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.19859 -13.82996 -14.09112 -0.00000 0.00000 0.05170 ------------------------------------------------------------------------------------- Total -0.67153 -2.37944 -13.04930 0.00000 0.00000 1.82888 in kB -0.71268 -2.52525 -13.84894 0.00000 0.00000 1.94095 external pressure = -5.70 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1509.67 direct lattice vectors reciprocal lattice vectors 19.626357251 0.000000000 0.058564404 0.050939414 -0.061576467 0.004180968 9.813178625 8.119985144 0.029282202 0.000000000 0.123152935 0.000000000 -0.777325525 0.000000000 9.470654537 -0.000314998 0.000000000 0.105563469 length of vectors 19.626444628 12.737091148 9.502501372 0.080024782 0.123152935 0.105563939 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.146E+03 0.127E-05 0.525E+02 0.145E+03 0.145E-10 -.529E+02 0.113E+01 -.136E-19 0.326E+00 -.141E-01 0.643E-06 0.451E-02 0.146E+03 -.127E-05 -.525E+02 -.145E+03 -.142E-10 0.529E+02 -.113E+01 0.136E-19 -.326E+00 0.141E-01 -.643E-06 -.451E-02 -.155E+03 -.237E-05 0.546E+02 0.154E+03 -.226E-11 -.547E+02 0.106E+01 -.212E-21 0.553E-01 0.464E-03 -.726E-06 0.325E-02 0.155E+03 0.237E-05 -.546E+02 -.154E+03 0.390E-11 0.547E+02 -.106E+01 0.424E-21 -.553E-01 -.464E-03 0.726E-06 -.325E-02 -.416E+02 -.886E+02 -.528E+02 0.410E+02 0.876E+02 0.532E+02 0.603E+00 0.981E+00 -.393E+00 -.472E-02 0.548E-02 -.291E-02 0.416E+02 -.886E+02 0.528E+02 -.410E+02 0.876E+02 -.532E+02 -.603E+00 0.981E+00 0.393E+00 0.472E-02 0.548E-02 0.291E-02 0.416E+02 0.886E+02 0.528E+02 -.410E+02 -.876E+02 -.532E+02 -.603E+00 -.981E+00 0.393E+00 0.472E-02 -.548E-02 0.291E-02 -.416E+02 0.886E+02 -.528E+02 0.410E+02 -.876E+02 0.532E+02 0.603E+00 -.981E+00 -.393E+00 -.472E-02 -.548E-02 -.291E-02 0.171E-13 0.152E-13 -.288E-11 0.264E-12 -.115E-12 -.273E-12 -.186E-23 0.000E+00 0.000E+00 0.339E-12 0.161E-12 0.281E-12 0.106E-12 -.110E-13 -.182E-13 0.307E-12 0.140E-12 -.219E-13 -.517E-24 0.000E+00 0.000E+00 -.369E-12 -.690E-12 -.696E-12 -.627E-13 -.830E-14 -.270E-13 -.417E-12 -.116E-12 -.169E-12 0.124E-23 0.000E+00 0.000E+00 0.267E-12 0.531E-12 0.329E-12 -.764E-12 -.625E-13 0.217E-11 -.388E-13 0.343E-12 0.529E-12 0.207E-24 0.000E+00 -.165E-23 -.910E-13 -.563E-12 0.520E-13 0.759E+00 0.328E+01 -.448E+01 -.740E+00 -.291E+01 0.403E+01 -.472E-01 -.468E+00 0.471E+00 -.319E-04 0.197E-02 0.890E-03 -.759E+00 0.328E+01 0.448E+01 0.740E+00 -.291E+01 -.403E+01 0.472E-01 -.468E+00 -.471E+00 0.317E-04 0.197E-02 -.890E-03 -.759E+00 -.328E+01 0.448E+01 0.740E+00 0.291E+01 -.403E+01 0.472E-01 0.468E+00 -.471E+00 0.319E-04 -.197E-02 -.890E-03 0.759E+00 -.328E+01 -.448E+01 -.740E+00 0.291E+01 0.403E+01 -.472E-01 0.468E+00 0.471E+00 -.317E-04 -.197E-02 0.890E-03 -.457E+02 0.348E+01 0.252E+01 0.447E+02 -.485E+01 -.279E+01 0.943E+00 0.259E+00 0.323E-01 -.483E-02 0.656E-02 -.429E-03 0.457E+02 0.348E+01 -.252E+01 -.447E+02 -.485E+01 0.279E+01 -.943E+00 0.259E+00 -.323E-01 0.483E-02 0.656E-02 0.429E-03 0.457E+02 -.348E+01 -.252E+01 -.447E+02 0.485E+01 0.279E+01 -.943E+00 -.259E+00 -.323E-01 0.483E-02 -.656E-02 0.429E-03 -.457E+02 -.348E+01 0.252E+01 0.447E+02 0.485E+01 -.279E+01 0.943E+00 -.259E+00 0.323E-01 -.483E-02 -.656E-02 -.429E-03 0.527E+02 0.795E+00 0.727E+01 -.549E+02 0.117E+00 -.651E+01 0.226E+01 -.144E+00 -.765E+00 0.150E-02 0.102E-02 -.595E-03 -.527E+02 0.795E+00 -.727E+01 0.549E+02 0.117E+00 0.651E+01 -.226E+01 -.144E+00 0.765E+00 -.150E-02 0.102E-02 0.595E-03 -.527E+02 -.795E+00 -.727E+01 0.549E+02 -.117E+00 0.651E+01 -.226E+01 0.144E+00 0.765E+00 -.150E-02 -.102E-02 0.595E-03 0.527E+02 -.795E+00 0.727E+01 -.549E+02 -.117E+00 -.651E+01 0.226E+01 0.144E+00 -.765E+00 0.150E-02 -.102E-02 -.595E-03 0.921E+01 -.375E-05 -.573E+02 -.947E+01 -.847E-11 0.576E+02 0.214E+00 0.000E+00 -.227E+00 0.381E-02 -.383E-06 0.588E-03 -.921E+01 0.375E-05 0.573E+02 0.947E+01 0.908E-11 -.576E+02 -.214E+00 0.000E+00 0.227E+00 -.381E-02 0.383E-06 -.588E-03 -.129E+01 0.238E-05 0.832E+02 0.133E+01 -.438E-11 -.837E+02 -.142E+00 0.000E+00 0.400E+00 0.910E-03 -.469E-06 -.138E-02 0.129E+01 -.238E-05 -.832E+02 -.133E+01 0.428E-11 0.837E+02 0.142E+00 0.000E+00 -.400E+00 -.910E-03 0.469E-06 0.138E-02 0.928E+01 -.799E+02 0.253E+02 -.936E+01 0.800E+02 -.257E+02 0.562E-01 0.140E-01 0.390E+00 -.538E-02 0.270E-02 -.486E-04 -.928E+01 -.799E+02 -.253E+02 0.936E+01 0.800E+02 0.257E+02 -.562E-01 0.140E-01 -.390E+00 0.538E-02 0.270E-02 0.487E-04 -.928E+01 0.799E+02 -.253E+02 0.936E+01 -.800E+02 0.257E+02 -.562E-01 -.140E-01 -.390E+00 0.538E-02 -.270E-02 0.486E-04 0.928E+01 0.799E+02 0.253E+02 -.936E+01 -.800E+02 -.257E+02 0.562E-01 -.140E-01 0.390E+00 -.538E-02 -.270E-02 -.487E-04 0.914E+01 -.177E+03 0.115E+03 -.185E+02 0.210E+03 -.136E+03 0.983E+01 -.332E+02 0.218E+02 -.170E-02 0.120E-02 0.719E-03 -.914E+01 -.177E+03 -.115E+03 0.185E+02 0.210E+03 0.136E+03 -.983E+01 -.332E+02 -.218E+02 0.170E-02 0.120E-02 -.718E-03 -.914E+01 0.177E+03 -.115E+03 0.185E+02 -.210E+03 0.136E+03 -.983E+01 0.332E+02 -.218E+02 0.170E-02 -.120E-02 -.719E-03 0.914E+01 0.177E+03 0.115E+03 -.185E+02 -.210E+03 -.136E+03 0.983E+01 0.332E+02 0.218E+02 -.170E-02 -.120E-02 0.718E-03 0.712E+01 0.183E+03 0.119E+03 -.153E+02 -.215E+03 -.142E+03 0.864E+01 0.328E+02 0.243E+02 -.188E-02 0.992E-02 0.483E-02 -.712E+01 0.183E+03 -.119E+03 0.153E+02 -.215E+03 0.142E+03 -.864E+01 0.328E+02 -.243E+02 0.188E-02 0.992E-02 -.483E-02 -.712E+01 -.183E+03 -.119E+03 0.153E+02 0.215E+03 0.142E+03 -.864E+01 -.328E+02 -.243E+02 0.188E-02 -.992E-02 -.483E-02 0.712E+01 -.183E+03 0.119E+03 -.153E+02 0.215E+03 -.142E+03 0.864E+01 -.328E+02 0.243E+02 -.188E-02 -.992E-02 0.483E-02 0.281E+02 0.288E+02 -.206E+03 -.392E+02 -.349E+02 0.244E+03 0.114E+02 0.637E+01 -.390E+02 -.287E-02 0.767E-02 -.408E-02 -.281E+02 0.288E+02 0.206E+03 0.392E+02 -.349E+02 -.244E+03 -.114E+02 0.637E+01 0.390E+02 0.287E-02 0.767E-02 0.408E-02 -.281E+02 -.288E+02 0.206E+03 0.392E+02 0.349E+02 -.244E+03 -.114E+02 -.637E+01 0.390E+02 0.287E-02 -.767E-02 0.408E-02 0.281E+02 -.288E+02 -.206E+03 -.392E+02 0.349E+02 0.244E+03 0.114E+02 -.637E+01 -.390E+02 -.287E-02 -.767E-02 -.408E-02 -.329E+01 -.200E+03 0.836E+02 -.448E+01 0.236E+03 -.987E+02 0.785E+01 -.362E+02 0.152E+02 -.531E-02 0.555E-02 -.236E-03 0.329E+01 -.200E+03 -.836E+02 0.448E+01 0.236E+03 0.987E+02 -.785E+01 -.362E+02 -.152E+02 0.531E-02 0.555E-02 0.235E-03 0.329E+01 0.200E+03 -.836E+02 0.448E+01 -.236E+03 0.987E+02 -.785E+01 0.362E+02 -.152E+02 0.531E-02 -.555E-02 0.236E-03 -.329E+01 0.200E+03 0.836E+02 -.448E+01 -.236E+03 -.987E+02 0.785E+01 0.362E+02 0.152E+02 -.531E-02 -.555E-02 -.235E-03 0.373E+01 0.189E+03 0.989E+02 -.129E+02 -.223E+03 -.116E+03 0.937E+01 0.341E+02 0.167E+02 -.159E-02 0.681E-04 0.516E-03 -.373E+01 0.189E+03 -.989E+02 0.129E+02 -.223E+03 0.116E+03 -.937E+01 0.341E+02 -.167E+02 0.159E-02 0.684E-04 -.516E-03 -.373E+01 -.189E+03 -.989E+02 0.129E+02 0.223E+03 0.116E+03 -.937E+01 -.341E+02 -.167E+02 0.159E-02 -.681E-04 -.516E-03 0.373E+01 -.189E+03 0.989E+02 -.129E+02 0.223E+03 -.116E+03 0.937E+01 -.341E+02 0.167E+02 -.159E-02 -.684E-04 0.516E-03 0.149E+02 -.166E+02 -.210E+03 -.257E+02 0.210E+02 0.246E+03 0.111E+02 -.465E+01 -.366E+02 -.117E-02 0.860E-03 -.451E-03 -.149E+02 -.166E+02 0.210E+03 0.257E+02 0.210E+02 -.246E+03 -.111E+02 -.465E+01 0.366E+02 0.117E-02 0.860E-03 0.452E-03 -.149E+02 0.166E+02 0.210E+03 0.257E+02 -.210E+02 -.246E+03 -.111E+02 0.465E+01 0.366E+02 0.117E-02 -.860E-03 0.451E-03 0.149E+02 0.166E+02 -.210E+03 -.257E+02 -.210E+02 0.246E+03 0.111E+02 0.465E+01 -.366E+02 -.117E-02 -.860E-03 -.452E-03 -.240E+03 -.452E+02 -.998E+01 0.279E+03 0.508E+02 0.136E+02 -.397E+02 -.545E+01 -.364E+01 -.627E-02 0.416E-02 0.241E-03 0.240E+03 -.452E+02 0.998E+01 -.279E+03 0.508E+02 -.136E+02 0.397E+02 -.545E+01 0.364E+01 0.627E-02 0.415E-02 -.241E-03 0.240E+03 0.452E+02 0.998E+01 -.279E+03 -.508E+02 -.136E+02 0.397E+02 0.545E+01 0.364E+01 0.627E-02 -.416E-02 -.241E-03 -.240E+03 0.452E+02 -.998E+01 0.279E+03 -.508E+02 0.136E+02 -.397E+02 0.545E+01 -.364E+01 -.627E-02 -.415E-02 0.241E-03 -.272E+03 0.173E+02 -.693E+01 0.318E+03 -.176E+02 0.879E+01 -.461E+02 0.189E+00 -.194E+01 -.107E-02 -.279E-03 0.108E-02 0.272E+03 0.173E+02 0.693E+01 -.318E+03 -.176E+02 -.879E+01 0.461E+02 0.189E+00 0.194E+01 0.106E-02 -.279E-03 -.108E-02 0.272E+03 -.173E+02 0.693E+01 -.318E+03 0.176E+02 -.879E+01 0.461E+02 -.189E+00 0.194E+01 0.107E-02 0.279E-03 -.108E-02 -.272E+03 -.173E+02 -.693E+01 0.318E+03 0.176E+02 0.879E+01 -.461E+02 -.189E+00 -.194E+01 -.106E-02 0.279E-03 0.108E-02 -.236E+02 0.180E-05 -.102E+03 0.975E+01 0.161E-11 0.664E+02 0.132E+02 0.000E+00 0.358E+02 -.518E-03 0.182E-06 0.214E-02 0.236E+02 -.180E-05 0.102E+03 -.975E+01 -.670E-12 -.664E+02 -.132E+02 0.000E+00 -.358E+02 0.518E-03 -.182E-06 -.214E-02 0.233E+02 -.991E-08 -.778E+02 -.317E+02 -.444E-11 0.425E+02 0.793E+01 0.000E+00 0.355E+02 -.503E-02 0.254E-06 -.391E-02 -.233E+02 0.991E-08 0.778E+02 0.317E+02 0.387E-11 -.425E+02 -.793E+01 0.000E+00 -.355E+02 0.503E-02 -.254E-06 0.391E-02 0.230E+02 0.540E+02 0.544E+01 -.262E+02 -.203E+02 -.154E+02 0.320E+01 -.336E+02 0.988E+01 0.646E-03 0.218E-02 -.381E-02 -.230E+02 0.540E+02 -.544E+01 0.262E+02 -.203E+02 0.154E+02 -.320E+01 -.336E+02 -.988E+01 -.646E-03 0.218E-02 0.381E-02 -.230E+02 -.540E+02 -.544E+01 0.262E+02 0.203E+02 0.154E+02 -.320E+01 0.336E+02 -.988E+01 -.646E-03 -.218E-02 0.381E-02 0.230E+02 -.540E+02 0.544E+01 -.262E+02 0.203E+02 -.154E+02 0.320E+01 0.336E+02 0.988E+01 0.646E-03 -.218E-02 -.381E-02 -.115E+02 -.894E+02 0.936E+02 -.687E+01 0.614E+02 -.116E+03 0.177E+02 0.281E+02 0.230E+02 -.430E-02 0.106E-01 0.350E-02 0.115E+02 -.894E+02 -.936E+02 0.687E+01 0.614E+02 0.116E+03 -.177E+02 0.281E+02 -.230E+02 0.430E-02 0.106E-01 -.350E-02 0.115E+02 0.894E+02 -.936E+02 0.687E+01 -.614E+02 0.116E+03 -.177E+02 -.281E+02 -.230E+02 0.430E-02 -.106E-01 -.350E-02 -.115E+02 0.894E+02 0.936E+02 -.687E+01 -.614E+02 -.116E+03 0.177E+02 -.281E+02 0.230E+02 -.430E-02 -.106E-01 0.350E-02 -.220E+02 0.635E+02 0.109E+03 0.129E+02 -.282E+02 -.131E+03 0.869E+01 -.347E+02 0.218E+02 -.369E-02 0.168E-02 -.155E-02 0.220E+02 0.635E+02 -.109E+03 -.129E+02 -.282E+02 0.131E+03 -.869E+01 -.347E+02 -.218E+02 0.369E-02 0.168E-02 0.155E-02 0.220E+02 -.635E+02 -.109E+03 -.129E+02 0.282E+02 0.131E+03 -.869E+01 0.347E+02 -.218E+02 0.369E-02 -.168E-02 0.155E-02 -.220E+02 -.635E+02 0.109E+03 0.129E+02 0.282E+02 -.131E+03 0.869E+01 0.347E+02 0.218E+02 -.369E-02 -.168E-02 -.155E-02 -.191E+02 0.466E+02 -.342E+02 0.407E+02 -.267E+02 0.499E+02 -.214E+02 -.198E+02 -.156E+02 -.355E-03 -.915E-03 0.189E-02 0.191E+02 0.466E+02 0.342E+02 -.407E+02 -.267E+02 -.499E+02 0.214E+02 -.198E+02 0.156E+02 0.354E-03 -.915E-03 -.189E-02 0.191E+02 -.466E+02 0.342E+02 -.407E+02 0.267E+02 -.499E+02 0.214E+02 0.198E+02 0.156E+02 0.355E-03 0.915E-03 -.189E-02 -.191E+02 -.466E+02 -.342E+02 0.407E+02 0.267E+02 0.499E+02 -.214E+02 0.198E+02 -.156E+02 -.354E-03 0.915E-03 0.189E-02 0.866E+01 -.504E-05 -.505E+02 -.376E+02 0.593E-11 0.294E+02 0.289E+02 0.000E+00 0.212E+02 -.660E-02 0.559E-06 -.448E-02 -.866E+01 0.504E-05 0.505E+02 0.376E+02 -.563E-11 -.294E+02 -.289E+02 0.000E+00 -.212E+02 0.660E-02 -.559E-06 0.448E-02 -.804E+02 0.397E-05 -.378E+02 0.895E+02 -.597E-12 0.396E+02 -.837E+01 -.169E-20 -.145E+01 0.616E-04 -.809E-08 0.225E-03 0.804E+02 -.397E-05 0.378E+02 -.895E+02 0.645E-12 -.396E+02 0.837E+01 0.169E-20 0.145E+01 -.616E-04 0.809E-08 -.225E-03 0.341E+02 -.117E-06 -.863E+02 -.383E+02 0.289E-12 0.934E+02 0.448E+01 -.339E-20 -.703E+01 0.445E-03 0.195E-07 -.170E-03 -.341E+02 0.117E-06 0.863E+02 0.383E+02 -.180E-12 -.934E+02 -.448E+01 0.339E-20 0.703E+01 -.445E-03 -.195E-07 0.170E-03 -.558E+02 0.582E-05 -.279E+02 0.633E+02 0.127E-12 0.304E+02 -.704E+01 0.000E+00 -.194E+01 -.784E-03 0.323E-07 -.780E-03 0.558E+02 -.582E-05 0.279E+02 -.633E+02 -.193E-12 -.304E+02 0.704E+01 0.000E+00 0.194E+01 0.784E-03 -.323E-07 0.780E-03 0.469E+02 -.442E-06 -.841E+02 -.512E+02 -.871E-12 0.904E+02 0.449E+01 -.169E-20 -.670E+01 0.181E-03 0.441E-07 -.943E-03 -.469E+02 0.442E-06 0.841E+02 0.512E+02 0.770E-12 -.904E+02 -.449E+01 0.169E-20 0.670E+01 -.181E-03 -.441E-07 0.943E-03 -.389E+02 0.314E+02 -.458E+02 0.437E+02 -.338E+02 0.509E+02 -.476E+01 0.232E+01 -.498E+01 0.514E-03 -.551E-04 -.319E-03 0.389E+02 0.314E+02 0.458E+02 -.437E+02 -.338E+02 -.509E+02 0.476E+01 0.232E+01 0.498E+01 -.514E-03 -.550E-04 0.319E-03 0.389E+02 -.314E+02 0.458E+02 -.437E+02 0.338E+02 -.509E+02 0.476E+01 -.232E+01 0.498E+01 -.514E-03 0.551E-04 0.319E-03 -.389E+02 -.314E+02 -.458E+02 0.437E+02 0.338E+02 0.509E+02 -.476E+01 -.232E+01 -.498E+01 0.514E-03 0.550E-04 -.319E-03 0.452E+02 0.646E+02 0.195E+02 -.499E+02 -.707E+02 -.213E+02 0.477E+01 0.602E+01 0.175E+01 0.121E-03 0.281E-03 -.385E-03 -.452E+02 0.646E+02 -.195E+02 0.499E+02 -.707E+02 0.213E+02 -.477E+01 0.602E+01 -.175E+01 -.121E-03 0.282E-03 0.385E-03 -.452E+02 -.646E+02 -.195E+02 0.499E+02 0.707E+02 0.213E+02 -.477E+01 -.602E+01 -.175E+01 -.121E-03 -.281E-03 0.385E-03 0.452E+02 -.646E+02 0.195E+02 -.499E+02 0.707E+02 -.213E+02 0.477E+01 -.602E+01 0.175E+01 0.121E-03 -.282E-03 -.385E-03 -.734E+02 -.306E+02 0.141E+02 0.818E+02 0.319E+02 -.147E+02 -.790E+01 -.120E+01 0.510E+00 -.111E-02 0.122E-02 0.492E-03 0.734E+02 -.306E+02 -.141E+02 -.818E+02 0.319E+02 0.147E+02 0.790E+01 -.120E+01 -.510E+00 0.111E-02 0.122E-02 -.492E-03 0.734E+02 0.306E+02 -.141E+02 -.818E+02 -.319E+02 0.147E+02 0.790E+01 0.120E+01 -.510E+00 0.111E-02 -.122E-02 -.492E-03 -.734E+02 0.306E+02 0.141E+02 0.818E+02 -.319E+02 -.147E+02 -.790E+01 0.120E+01 0.510E+00 -.111E-02 -.122E-02 0.492E-03 0.235E+02 -.578E+02 -.117E+02 -.269E+02 0.631E+02 0.160E+02 0.359E+01 -.578E+01 -.409E+01 -.212E-03 0.146E-02 0.769E-03 -.235E+02 -.578E+02 0.117E+02 0.269E+02 0.631E+02 -.160E+02 -.359E+01 -.578E+01 0.409E+01 0.212E-03 0.146E-02 -.769E-03 -.235E+02 0.578E+02 0.117E+02 0.269E+02 -.631E+02 -.160E+02 -.359E+01 0.578E+01 0.409E+01 0.212E-03 -.146E-02 -.769E-03 0.235E+02 0.578E+02 -.117E+02 -.269E+02 -.631E+02 0.160E+02 0.359E+01 0.578E+01 -.409E+01 -.212E-03 -.146E-02 0.769E-03 -.721E+02 0.440E+02 0.155E+02 0.801E+02 -.480E+02 -.157E+02 -.752E+01 0.374E+01 0.153E+00 -.411E-03 0.387E-03 -.214E-03 0.721E+02 0.440E+02 -.155E+02 -.801E+02 -.480E+02 0.157E+02 0.752E+01 0.374E+01 -.153E+00 0.411E-03 0.387E-03 0.214E-03 0.721E+02 -.440E+02 -.155E+02 -.801E+02 0.480E+02 0.157E+02 0.752E+01 -.374E+01 -.153E+00 0.411E-03 -.387E-03 0.214E-03 -.721E+02 -.440E+02 0.155E+02 0.801E+02 0.480E+02 -.157E+02 -.752E+01 -.374E+01 0.153E+00 -.411E-03 -.387E-03 -.214E-03 0.439E+02 0.506E+02 -.530E+01 -.494E+02 -.553E+02 0.934E+01 0.543E+01 0.500E+01 -.373E+01 -.295E-03 0.139E-03 -.918E-04 -.439E+02 0.506E+02 0.530E+01 0.494E+02 -.553E+02 -.934E+01 -.543E+01 0.500E+01 0.373E+01 0.295E-03 0.139E-03 0.918E-04 -.439E+02 -.506E+02 0.530E+01 0.494E+02 0.553E+02 -.934E+01 -.543E+01 -.500E+01 0.373E+01 0.295E-03 -.139E-03 0.918E-04 0.439E+02 -.506E+02 -.530E+01 -.494E+02 0.553E+02 0.934E+01 0.543E+01 -.500E+01 -.373E+01 -.295E-03 -.139E-03 -.918E-04 -.276E+01 0.819E+02 0.962E+00 0.342E+01 -.899E+02 -.205E+01 -.692E+00 0.778E+01 0.109E+01 0.200E-03 -.249E-03 0.136E-03 0.276E+01 0.819E+02 -.962E+00 -.342E+01 -.899E+02 0.205E+01 0.692E+00 0.778E+01 -.109E+01 -.200E-03 -.249E-03 -.136E-03 0.276E+01 -.819E+02 -.962E+00 -.342E+01 0.899E+02 0.205E+01 0.692E+00 -.778E+01 -.109E+01 -.200E-03 0.249E-03 -.136E-03 -.276E+01 -.819E+02 0.962E+00 0.342E+01 0.899E+02 -.205E+01 -.692E+00 -.778E+01 0.109E+01 0.200E-03 0.249E-03 0.136E-03 0.448E+02 -.154E+02 0.230E+02 -.519E+02 0.178E+02 -.270E+02 0.681E+01 -.246E+01 0.385E+01 -.301E-03 0.124E-03 0.384E-03 -.448E+02 -.154E+02 -.230E+02 0.519E+02 0.178E+02 0.270E+02 -.681E+01 -.246E+01 -.385E+01 0.301E-03 0.124E-03 -.384E-03 -.448E+02 0.154E+02 -.230E+02 0.519E+02 -.178E+02 0.270E+02 -.681E+01 0.246E+01 -.385E+01 0.301E-03 -.124E-03 -.384E-03 0.448E+02 0.154E+02 0.230E+02 -.519E+02 -.178E+02 -.270E+02 0.681E+01 0.246E+01 0.385E+01 -.301E-03 -.124E-03 0.384E-03 -.630E+02 -.439E-05 0.186E+02 0.704E+02 0.119E-11 -.214E+02 -.720E+01 0.000E+00 0.272E+01 -.115E-02 0.117E-06 -.571E-03 0.630E+02 0.439E-05 -.186E+02 -.704E+02 -.118E-11 0.214E+02 0.720E+01 0.000E+00 -.272E+01 0.115E-02 -.117E-06 0.571E-03 0.506E+01 0.308E-06 -.797E+02 -.500E+01 0.124E-11 0.878E+02 -.361E-01 0.000E+00 -.808E+01 -.104E-02 0.738E-07 -.907E-03 -.506E+01 -.308E-06 0.797E+02 0.500E+01 -.533E-12 -.878E+02 0.361E-01 0.000E+00 0.808E+01 0.104E-02 -.738E-07 0.907E-03 ----------------------------------------------------------------------------------------------- -.488E-10 -.553E-10 -.154E-09 -.664E-12 -.301E-12 -.114E-12 -.444E-14 0.173E-13 0.000E+00 -.219E-11 -.649E-11 -.836E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25274 -0.00000 4.01277 0.177025 -0.000000 -0.001377 5.59629 -0.00000 5.51645 -0.177025 -0.000000 0.001377 3.05942 -0.00000 8.90828 0.092401 -0.000000 -0.033947 15.78961 -0.00000 0.62094 -0.092401 -0.000000 0.033947 22.78920 4.97658 8.08968 0.009393 0.007604 -0.084579 15.68619 4.97658 1.49810 -0.009393 0.007604 0.084579 5.87301 3.14340 1.46882 -0.009393 -0.007604 0.084579 12.97602 3.14340 8.06040 0.009393 -0.007604 -0.084579 9.42452 -0.00000 4.76461 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51793 4.05999 4.74997 -0.000000 -0.000000 0.000000 14.33111 4.05999 4.77925 -0.000000 -0.000000 0.000000 19.43599 4.03767 2.40551 -0.018188 -0.088829 0.012486 19.03940 4.03767 7.18228 0.018188 -0.088829 -0.012486 9.22622 4.08232 7.15300 0.018188 0.088829 -0.012486 9.62281 4.08232 2.37622 -0.018188 0.088829 0.012486 21.12666 5.38465 4.95919 -0.014748 -1.107676 -0.242172 17.34873 5.38465 4.62859 0.014748 -1.107676 0.242172 7.53555 2.73533 4.59931 0.014748 1.107676 0.242172 11.31348 2.73533 4.92991 -0.014748 1.107676 -0.242172 16.92609 2.71504 9.39800 0.073335 0.766733 -0.018063 21.54930 2.71504 0.18978 -0.073335 0.766733 0.018063 11.73612 5.40494 0.16050 -0.073335 -0.766733 0.018063 7.11291 5.40494 9.36872 0.073335 -0.766733 -0.018063 3.95032 -0.00000 2.60633 -0.036996 -0.000000 0.020011 14.89871 -0.00000 6.92289 0.036996 -0.000000 -0.020011 2.24778 -0.00000 5.90293 -0.106547 -0.000000 -0.094835 16.60125 -0.00000 3.62629 0.106547 -0.000000 0.094835 23.03052 6.33191 1.35767 -0.053534 0.056124 0.029139 15.44486 6.33191 8.23011 0.053534 0.056124 -0.029139 5.63169 1.78808 8.20083 0.053534 -0.056124 -0.029139 13.21735 1.78808 1.32839 -0.053534 -0.056124 0.029139 20.31452 3.79208 8.71915 0.393756 -0.807824 0.716056 18.16087 3.79208 0.86863 -0.393756 -0.807824 -0.716056 8.34769 4.32790 0.83935 -0.393756 0.807824 -0.716056 10.50134 4.32790 8.68987 0.393756 0.807824 0.716056 20.70254 4.34414 3.96884 0.418277 0.936606 0.892809 17.77285 4.34414 5.61894 -0.418277 0.936606 -0.892809 7.95967 3.77584 5.58966 -0.418277 -0.936606 -0.892809 10.88936 3.77584 3.93956 0.418277 -0.936606 0.892809 20.58125 5.07115 6.31457 0.228104 0.308752 -0.556273 17.89414 5.07115 3.27321 -0.228104 0.308752 0.556273 8.08096 3.04883 3.24393 -0.228104 -0.308752 0.556273 10.76807 3.04883 6.28529 0.228104 -0.308752 -0.556273 20.69739 6.74340 4.52900 0.007699 -0.035277 0.034277 17.77800 6.74340 5.05878 -0.007699 -0.035277 -0.034277 7.96482 1.37659 5.02950 -0.007699 0.035277 -0.034277 10.88421 1.37659 4.49972 0.007699 0.035277 0.034277 20.27863 1.38338 9.18217 0.108353 0.223438 0.093672 18.19676 1.38338 0.40561 -0.108353 0.223438 -0.093672 8.38358 6.73661 0.37633 -0.108353 -0.223438 -0.093672 10.46545 6.73661 9.15289 0.108353 -0.223438 0.093672 21.00313 2.99499 1.57346 0.303712 -0.281045 -0.591591 17.47226 2.99499 8.01432 -0.303712 -0.281045 0.591591 7.65908 5.12499 7.98504 -0.303712 0.281045 0.591591 11.18995 5.12499 1.54418 0.303712 0.281045 -0.591591 22.62623 5.41061 5.05367 -0.501685 0.174757 -0.030285 15.84916 5.41061 4.53412 0.501685 0.174757 0.030285 6.03598 2.70938 4.50483 0.501685 -0.174757 0.030285 12.81305 2.70938 5.02439 -0.501685 -0.174757 -0.030285 3.40386 2.70077 0.18127 -0.399365 -0.101651 -0.045708 15.44517 2.70077 9.34795 0.399365 -0.101651 0.045708 25.25835 5.41921 9.37723 0.399365 0.101651 0.045708 13.21704 5.41921 0.21056 -0.399365 0.101651 -0.045708 0.61217 -0.00000 2.04971 -0.621693 -0.000000 -0.058291 18.23686 -0.00000 7.47951 0.621693 -0.000000 0.058291 9.69448 -0.00000 6.88212 -0.507085 -0.000000 0.167673 9.15455 -0.00000 2.64710 0.507085 -0.000000 -0.167673 3.65804 2.79847 6.20111 -0.074137 0.111155 -0.088845 15.19099 2.79847 3.32811 0.074137 0.111155 0.088845 25.00417 5.32151 3.35740 0.074137 -0.111155 0.088845 13.47122 5.32151 6.23039 -0.074137 -0.111155 -0.088845 20.01086 5.78521 1.45012 -0.622150 0.111681 0.258569 18.46453 5.78521 8.13766 0.622150 0.111681 -0.258569 8.65135 2.33477 8.10838 0.622150 -0.111681 -0.258569 10.19768 2.33477 1.42084 -0.622150 -0.111681 0.258569 19.52498 2.19441 6.22129 -0.326812 0.572393 0.059898 18.95041 2.19441 3.36650 0.326812 0.572393 -0.059898 9.13723 5.92558 3.33721 0.326812 -0.572393 -0.059898 9.71180 5.92558 6.19201 -0.326812 -0.572393 0.059898 3.59413 3.02563 3.25077 0.186075 0.132987 0.085104 15.25490 3.02563 6.27845 -0.186075 0.132987 -0.085104 25.06808 5.09436 6.30773 -0.186075 -0.132987 -0.085104 13.40731 5.09436 3.28005 0.186075 -0.132987 0.085104 12.01381 -0.00000 7.99329 -0.045180 -0.000000 0.045965 6.83522 -0.00000 1.53593 0.045180 -0.000000 -0.045965 1.56366 -0.00000 2.24397 0.752065 -0.000000 0.292135 17.28538 -0.00000 7.28525 -0.752065 -0.000000 -0.292135 0.10832 -0.00000 2.88432 0.196281 -0.000000 0.100035 18.74071 -0.00000 6.64490 -0.196281 -0.000000 -0.100035 10.64950 -0.00000 7.17849 0.491159 -0.000000 0.465121 8.19953 -0.00000 2.35073 -0.491159 -0.000000 -0.465121 9.15903 -0.00000 7.70597 0.183074 -0.000000 -0.398506 9.69000 -0.00000 1.82325 -0.183074 -0.000000 0.398506 4.30572 2.45691 6.88235 0.085870 -0.014264 0.087995 14.54331 2.45691 2.64687 -0.085870 -0.014264 -0.087995 24.35649 5.66307 2.67615 -0.085870 0.014264 -0.087995 14.11890 5.66307 6.91163 0.085870 0.014264 0.087995 3.07244 2.03353 5.99151 0.055740 -0.027723 -0.053257 15.77659 2.03353 3.53771 -0.055740 -0.027723 0.053257 25.58977 6.08645 3.56699 -0.055740 0.027723 0.053257 12.88562 6.08645 6.02079 0.055740 0.027723 -0.053257 20.97491 5.95574 1.40917 0.531763 0.074733 0.023743 17.50048 5.95574 8.17862 -0.531763 0.074733 -0.023743 7.68730 2.16425 8.14934 -0.531763 -0.074733 -0.023743 11.16173 2.16425 1.37988 0.531763 -0.074733 0.023743 19.59765 6.52071 1.95363 0.184289 -0.549746 0.187247 18.87774 6.52071 7.63416 -0.184289 -0.549746 -0.187247 9.06456 1.59928 7.60487 -0.184289 0.549746 -0.187247 9.78447 1.59928 1.92434 0.184289 0.549746 0.187247 20.38644 1.74748 6.22169 0.451506 -0.247040 -0.003018 18.08895 1.74748 3.36610 -0.451506 -0.247040 0.003018 8.27577 6.37250 3.33681 -0.451506 0.247040 0.003018 10.57326 6.37250 6.19240 0.451506 0.247040 -0.003018 18.91246 1.57715 6.65749 -0.091103 0.318544 0.332386 19.56293 1.57715 2.93029 0.091103 0.318544 -0.332386 9.74975 6.54284 2.90101 0.091103 -0.318544 -0.332386 9.09928 6.54284 6.62821 -0.091103 -0.318544 0.332386 3.67016 2.05417 3.10705 -0.003478 -0.118573 0.008948 15.17887 2.05417 6.42217 0.003478 -0.118573 -0.008948 24.99205 6.06582 6.45145 0.003478 0.118573 -0.008948 13.48334 6.06582 3.13633 -0.003478 0.118573 0.008948 22.40371 3.30451 2.84392 -0.247853 -0.034234 -0.130324 16.07168 3.30451 6.74387 0.247853 -0.034234 0.130324 6.25850 4.81548 6.71459 0.247853 0.034234 0.130324 12.59053 4.81548 2.81463 -0.247853 0.034234 -0.130324 12.94719 -0.00000 7.66816 0.176227 -0.000000 -0.089298 5.90185 -0.00000 1.86106 -0.176227 -0.000000 0.089298 12.04008 -0.00000 8.97617 0.020423 -0.000000 -0.024475 6.80895 -0.00000 0.55305 -0.020423 -0.000000 0.024475 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.6817146287 eV energy without entropy= -686.6817146287 energy(sigma->0) = -686.68171463 d Force = 0.3814822E+00[-0.337E+00, 0.110E+01] d Energy = 0.3896592E+00-0.818E-02 d Force = 0.6283931E+02[ 0.611E+02, 0.646E+02] d Ewald = 0.4257019E+02 0.203E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.389659 1 .order -0.394856 -1.141779 0.352066 (g-gl).g = 0.133E+01 g.g = 0.132E+01 gl.gl = 0.339E+01 g(Force) = 0.128E+01 g(Stress)= 0.322E-01 ortho =-0.112E-01 gamma = 0.39138 trial = 0.87010 opt step = 0.66173 (harmonic = 0.66504) maximal distance =0.03693966 next E = -686.723942 (d E = -0.43189) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3189126E-01 (-0.6707509E+00) number of electron 559.9999992 magnetization augmentation part 35.1157559 magnetization free energy = -0.674577097831E+03 energy without entropy= -0.674577097831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1136989E-01 (-0.1637714E-01) number of electron 559.9999992 magnetization augmentation part 35.1211525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 1.1883 free energy = -0.674588467721E+03 energy without entropy= -0.674588467721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2671650E-02 (-0.6155936E-03) number of electron 559.9999992 magnetization augmentation part 35.1342881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5581 1.0453 2.0710 free energy = -0.674585796071E+03 energy without entropy= -0.674585796071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2607941E-03 (-0.3009236E-03) number of electron 559.9999992 magnetization augmentation part 35.1338704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5187 2.4380 1.0591 1.0591 free energy = -0.674585535277E+03 energy without entropy= -0.674585535277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1773312E-04 (-0.4754846E-04) number of electron 559.9999992 magnetization augmentation part 35.1309428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 2.4503 1.1515 1.1515 0.8488 free energy = -0.674585517544E+03 energy without entropy= -0.674585517544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1294327E-05 (-0.6636384E-05) number of electron 559.9999992 magnetization augmentation part 35.1309428 magnetization free energy = -0.674585518838E+03 energy without entropy= -0.674585518838E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2447 2 -35.2447 3 -34.8943 4 -34.8943 5 -34.8701 6 -34.8701 7 -34.8701 8 -34.8701 9 -39.3289 10 -39.1748 11 -38.8345 12 -38.8345 13 -38.6513 14 -38.6513 15 -38.6513 16 -38.6513 17 -94.9444 18 -94.9444 19 -94.9444 20 -94.9444 21 -94.6549 22 -94.6549 23 -94.6549 24 -94.6549 25 -93.8027 26 -93.8027 27 -93.5389 28 -93.5389 29 -93.2046 30 -93.2046 31 -93.2046 32 -93.2046 33 -74.1464 34 -74.1464 35 -74.1464 36 -74.1464 37 -74.3257 38 -74.3257 39 -74.3257 40 -74.3257 41 -74.4340 42 -74.4340 43 -74.4340 44 -74.4340 45 -74.6152 46 -74.6152 47 -74.6152 48 -74.6152 49 -74.3658 50 -74.3658 51 -74.3658 52 -74.3658 53 -74.2915 54 -74.2915 55 -74.2915 56 -74.2915 57 -74.4925 58 -74.4925 59 -74.4925 60 -74.4925 61 -73.9859 62 -73.9859 63 -73.9859 64 -73.9859 65 -76.4547 66 -76.4547 67 -76.0873 68 -76.0873 69 -75.0764 70 -75.0764 71 -75.0764 72 -75.0764 73 -74.7062 74 -74.7062 75 -74.7062 76 -74.7062 77 -75.0364 78 -75.0364 79 -75.0364 80 -75.0364 81 -75.0384 82 -75.0384 83 -75.0384 84 -75.0384 85 -75.2958 86 -75.2958 87 -39.7598 88 -39.7598 89 -40.6200 90 -40.6200 91 -38.8212 92 -38.8212 93 -40.4147 94 -40.4147 95 -38.2587 96 -38.2587 97 -38.2587 98 -38.2587 99 -38.6966 100 -38.6966 101 -38.6966 102 -38.6966 103 -38.1309 104 -38.1311 105 -38.1309 106 -38.1311 107 -38.7953 108 -38.7953 109 -38.7953 110 -38.7953 111 -38.7946 112 -38.7946 113 -38.7946 114 -38.7946 115 -39.1567 116 -39.1566 117 -39.1567 118 -39.1566 119 -38.5520 120 -38.5519 121 -38.5520 122 -38.5519 123 -38.4067 124 -38.4067 125 -38.4067 126 -38.4067 127 -38.7400 128 -38.7400 129 -38.8688 130 -38.8688 E-fermi : -0.0754 XC(G=0): -8.5976 alpha+bet : -7.8076 Fermi energy: -0.0754366456 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9699 2.00000 2 -27.9699 2.00000 3 -27.6380 2.00000 4 -27.6377 2.00000 5 -27.6068 2.00000 6 -27.6065 2.00000 7 -27.5992 2.00000 8 -27.5992 2.00000 9 -23.2541 2.00000 10 -23.2414 2.00000 11 -23.1879 2.00000 12 -23.1833 2.00000 13 -22.9451 2.00000 14 -22.9354 2.00000 15 -22.8830 2.00000 16 -22.8756 2.00000 17 -21.2503 2.00000 18 -21.2382 2.00000 19 -20.9662 2.00000 20 -20.9518 2.00000 21 -19.9211 2.00000 22 -19.8607 2.00000 23 -19.8531 2.00000 24 -19.8396 2.00000 25 -19.8390 2.00000 26 -19.8322 2.00000 27 -19.8286 2.00000 28 -19.7900 2.00000 29 -19.7231 2.00000 30 -19.7219 2.00000 31 -19.7079 2.00000 32 -19.7077 2.00000 33 -19.6318 2.00000 34 -19.6271 2.00000 35 -19.5116 2.00000 36 -19.4484 2.00000 37 -19.4343 2.00000 38 -19.3691 2.00000 39 -19.2239 2.00000 40 -19.1450 2.00000 41 -19.1449 2.00000 42 -19.0818 2.00000 43 -19.0142 2.00000 44 -19.0119 2.00000 45 -19.0094 2.00000 46 -18.9961 2.00000 47 -18.9599 2.00000 48 -18.9519 2.00000 49 -18.9511 2.00000 50 -18.9497 2.00000 51 -18.9261 2.00000 52 -18.8389 2.00000 53 -18.8385 2.00000 54 -18.7695 2.00000 55 -18.7467 2.00000 56 -18.7435 2.00000 57 -18.6964 2.00000 58 -18.6919 2.00000 59 -18.6807 2.00000 60 -18.6775 2.00000 61 -18.6334 2.00000 62 -18.6289 2.00000 63 -13.4163 2.00000 64 -13.4151 2.00000 65 -13.1149 2.00000 66 -13.1138 2.00000 67 -12.9461 2.00000 68 -12.9431 2.00000 69 -12.8140 2.00000 70 -12.8127 2.00000 71 -11.4986 2.00000 72 -11.4980 2.00000 73 -11.4726 2.00000 74 -11.4699 2.00000 75 -11.4511 2.00000 76 -11.4510 2.00000 77 -11.2079 2.00000 78 -11.2057 2.00000 79 -11.1727 2.00000 80 -11.1710 2.00000 81 -11.1660 2.00000 82 -11.1590 2.00000 83 -11.1590 2.00000 84 -11.1468 2.00000 85 -11.1444 2.00000 86 -11.1391 2.00000 87 -11.1113 2.00000 88 -11.1087 2.00000 89 -11.1035 2.00000 90 -11.0987 2.00000 91 -11.0975 2.00000 92 -11.0901 2.00000 93 -11.0767 2.00000 94 -11.0746 2.00000 95 -9.5597 2.00000 96 -9.4450 2.00000 97 -9.4283 2.00000 98 -9.3258 2.00000 99 -9.3117 2.00000 100 -9.1178 2.00000 101 -9.0776 2.00000 102 -8.9187 2.00000 103 -8.9160 2.00000 104 -8.7528 2.00000 105 -8.7489 2.00000 106 -8.6463 2.00000 107 -7.9131 2.00000 108 -7.9121 2.00000 109 -7.9032 2.00000 110 -7.8218 2.00000 111 -7.7484 2.00000 112 -7.6851 2.00000 113 -7.6827 2.00000 114 -7.6747 2.00000 115 -7.6186 2.00000 116 -7.6101 2.00000 117 -7.5444 2.00000 118 -7.5316 2.00000 119 -7.4986 2.00000 120 -7.4554 2.00000 121 -7.4507 2.00000 122 -7.4350 2.00000 123 -7.3547 2.00000 124 -7.3416 2.00000 125 -7.1508 2.00000 126 -7.0178 2.00000 127 -6.9544 2.00000 128 -6.9267 2.00000 129 -6.8151 2.00000 130 -6.7648 2.00000 131 -6.6691 2.00000 132 -6.6534 2.00000 133 -6.6017 2.00000 134 -6.5853 2.00000 135 -6.5812 2.00000 136 -6.4228 2.00000 137 -6.3573 2.00000 138 -6.3037 2.00000 139 -6.2864 2.00000 140 -6.2081 2.00000 141 -6.1667 2.00000 142 -6.1304 2.00000 143 -6.0772 2.00000 144 -6.0743 2.00000 145 -5.9732 2.00000 146 -5.9482 2.00000 147 -5.8877 2.00000 148 -5.8700 2.00000 149 -5.7168 2.00000 150 -5.6592 2.00000 151 -5.6357 2.00000 152 -5.5859 2.00000 153 -5.3027 2.00000 154 -5.2821 2.00000 155 -4.9671 2.00000 156 -4.9298 2.00000 157 -4.8958 2.00000 158 -4.7044 2.00000 159 -4.6837 2.00000 160 -4.6316 2.00000 161 -4.5861 2.00000 162 -4.4551 2.00000 163 -4.4142 2.00000 164 -4.4033 2.00000 165 -4.2602 2.00000 166 -4.1965 2.00000 167 -4.1920 2.00000 168 -4.0871 2.00000 169 -4.0626 2.00000 170 -3.8299 2.00000 171 -3.7257 2.00000 172 -3.7014 2.00000 173 -3.5811 2.00000 174 -3.5708 2.00000 175 -3.5570 2.00000 176 -3.4716 2.00000 177 -3.3907 2.00000 178 -3.3396 2.00000 179 -3.3053 2.00000 180 -3.3033 2.00000 181 -3.2385 2.00000 182 -3.2251 2.00000 183 -3.2083 2.00000 184 -3.1721 2.00000 185 -3.1660 2.00000 186 -3.1045 2.00000 187 -3.0929 2.00000 188 -3.0845 2.00000 189 -3.0372 2.00000 190 -3.0310 2.00000 191 -2.9556 2.00000 192 -2.9459 2.00000 193 -2.9231 2.00000 194 -2.9213 2.00000 195 -2.8493 2.00000 196 -2.8393 2.00000 197 -2.7944 2.00000 198 -2.7936 2.00000 199 -2.7204 2.00000 200 -2.7095 2.00000 201 -2.6880 2.00000 202 -2.6716 2.00000 203 -2.6294 2.00000 204 -2.5795 2.00000 205 -2.5698 2.00000 206 -2.4979 2.00000 207 -2.4930 2.00000 208 -2.4793 2.00000 209 -2.4678 2.00000 210 -2.4375 2.00000 211 -2.3583 2.00000 212 -2.3578 2.00000 213 -2.3144 2.00000 214 -2.2990 2.00000 215 -2.2940 2.00000 216 -2.2590 2.00000 217 -2.2334 2.00000 218 -2.2052 2.00000 219 -2.1981 2.00000 220 -2.1826 2.00000 221 -2.1727 2.00000 222 -2.1500 2.00000 223 -2.1450 2.00000 224 -2.0812 2.00000 225 -1.8134 2.00000 226 -1.8126 2.00000 227 -1.8052 2.00000 228 -1.7666 2.00000 229 -1.6811 2.00000 230 -1.6466 2.00000 231 -1.5944 2.00000 232 -1.5908 2.00000 233 -1.5733 2.00000 234 -1.5245 2.00000 235 -1.4729 2.00000 236 -1.4263 2.00000 237 -1.4209 2.00000 238 -1.4175 2.00000 239 -1.4009 2.00000 240 -1.3786 2.00000 241 -1.3583 2.00000 242 -1.3256 2.00000 243 -1.2744 2.00000 244 -1.2643 2.00000 245 -1.2315 2.00000 246 -1.1657 2.00000 247 -1.1418 2.00000 248 -1.1360 2.00000 249 -1.0635 2.00000 250 -1.0603 2.00000 251 -1.0442 2.00000 252 -1.0243 2.00000 253 -1.0180 2.00000 254 -0.9840 2.00000 255 -0.9734 2.00000 256 -0.9240 2.00000 257 -0.9190 2.00000 258 -0.9169 2.00000 259 -0.8947 2.00000 260 -0.8840 2.00000 261 -0.8815 2.00000 262 -0.8792 2.00000 263 -0.8391 2.00000 264 -0.8303 2.00000 265 -0.7911 2.00000 266 -0.7567 2.00000 267 -0.7363 2.00000 268 -0.7112 2.00000 269 -0.7004 2.00000 270 -0.6867 2.00000 271 -0.6752 2.00000 272 -0.6308 2.00000 273 -0.6128 2.00000 274 -0.6026 2.00000 275 -0.5405 2.00000 276 -0.5175 2.00000 277 -0.4793 2.00000 278 -0.4612 2.00000 279 -0.4312 2.00000 280 -0.4243 2.00000 281 4.2564 0.00000 282 4.8975 0.00000 283 5.5828 0.00000 284 5.9034 0.00000 285 5.9145 0.00000 286 6.1085 0.00000 287 6.4428 0.00000 288 6.4588 0.00000 289 6.5075 0.00000 290 6.5364 0.00000 291 6.9220 0.00000 292 6.9755 0.00000 293 7.0819 0.00000 294 7.1150 0.00000 295 7.1509 0.00000 296 7.2677 0.00000 297 7.3715 0.00000 298 7.3897 0.00000 299 7.4083 0.00000 300 7.4930 0.00000 301 7.5775 0.00000 302 7.6095 0.00000 303 7.6472 0.00000 304 7.6551 0.00000 305 7.6902 0.00000 306 7.7440 0.00000 307 7.8115 0.00000 308 7.8250 0.00000 309 7.8326 0.00000 310 7.8709 0.00000 311 7.9284 0.00000 312 7.9612 0.00000 313 7.9875 0.00000 314 7.9926 0.00000 315 8.0860 0.00000 316 8.1109 0.00000 317 8.1410 0.00000 318 8.1613 0.00000 319 8.1772 0.00000 320 8.1827 0.00000 321 8.2009 0.00000 322 8.2066 0.00000 323 8.2261 0.00000 324 8.3391 0.00000 325 8.3460 0.00000 326 8.3707 0.00000 327 8.3918 0.00000 328 8.3947 0.00000 329 8.4248 0.00000 330 8.4363 0.00000 331 8.4798 0.00000 332 8.5430 0.00000 333 8.6059 0.00000 334 8.6407 0.00000 335 8.6564 0.00000 336 8.6609 0.00000 337 8.7707 0.00000 338 8.7834 0.00000 339 8.7935 0.00000 340 8.8133 0.00000 341 8.8461 0.00000 342 8.8933 0.00000 343 8.9148 0.00000 344 8.9283 0.00000 345 9.0053 0.00000 346 9.0348 0.00000 347 9.0569 0.00000 348 9.0707 0.00000 349 9.0767 0.00000 350 9.1535 0.00000 351 9.1549 0.00000 352 9.1644 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9699 2.00000 2 -27.9699 2.00000 3 -27.6379 2.00000 4 -27.6379 2.00000 5 -27.6067 2.00000 6 -27.6067 2.00000 7 -27.5992 2.00000 8 -27.5992 2.00000 9 -23.2531 2.00000 10 -23.2424 2.00000 11 -23.1888 2.00000 12 -23.1823 2.00000 13 -22.9457 2.00000 14 -22.9348 2.00000 15 -22.8823 2.00000 16 -22.8762 2.00000 17 -21.2503 2.00000 18 -21.2383 2.00000 19 -20.9662 2.00000 20 -20.9518 2.00000 21 -19.9215 2.00000 22 -19.8574 2.00000 23 -19.8538 2.00000 24 -19.8423 2.00000 25 -19.8381 2.00000 26 -19.8311 2.00000 27 -19.8310 2.00000 28 -19.7887 2.00000 29 -19.7226 2.00000 30 -19.7222 2.00000 31 -19.7089 2.00000 32 -19.7080 2.00000 33 -19.6293 2.00000 34 -19.6288 2.00000 35 -19.5119 2.00000 36 -19.4482 2.00000 37 -19.4339 2.00000 38 -19.3695 2.00000 39 -19.2256 2.00000 40 -19.1450 2.00000 41 -19.1431 2.00000 42 -19.0820 2.00000 43 -19.0149 2.00000 44 -19.0144 2.00000 45 -19.0024 2.00000 46 -18.9970 2.00000 47 -18.9600 2.00000 48 -18.9586 2.00000 49 -18.9490 2.00000 50 -18.9478 2.00000 51 -18.9273 2.00000 52 -18.8386 2.00000 53 -18.8372 2.00000 54 -18.7701 2.00000 55 -18.7463 2.00000 56 -18.7440 2.00000 57 -18.6951 2.00000 58 -18.6932 2.00000 59 -18.6792 2.00000 60 -18.6789 2.00000 61 -18.6323 2.00000 62 -18.6301 2.00000 63 -13.4157 2.00000 64 -13.4156 2.00000 65 -13.1146 2.00000 66 -13.1141 2.00000 67 -12.9452 2.00000 68 -12.9441 2.00000 69 -12.8137 2.00000 70 -12.8127 2.00000 71 -11.4989 2.00000 72 -11.4979 2.00000 73 -11.4718 2.00000 74 -11.4707 2.00000 75 -11.4511 2.00000 76 -11.4509 2.00000 77 -11.2072 2.00000 78 -11.2071 2.00000 79 -11.1720 2.00000 80 -11.1719 2.00000 81 -11.1620 2.00000 82 -11.1619 2.00000 83 -11.1558 2.00000 84 -11.1551 2.00000 85 -11.1398 2.00000 86 -11.1390 2.00000 87 -11.1111 2.00000 88 -11.1109 2.00000 89 -11.1000 2.00000 90 -11.0996 2.00000 91 -11.0952 2.00000 92 -11.0950 2.00000 93 -11.0753 2.00000 94 -11.0752 2.00000 95 -9.5326 2.00000 96 -9.4463 2.00000 97 -9.4443 2.00000 98 -9.3656 2.00000 99 -9.2996 2.00000 100 -9.1534 2.00000 101 -8.9755 2.00000 102 -8.9207 2.00000 103 -8.8942 2.00000 104 -8.8355 2.00000 105 -8.7459 2.00000 106 -8.6385 2.00000 107 -7.9112 2.00000 108 -7.9103 2.00000 109 -7.9045 2.00000 110 -7.8258 2.00000 111 -7.7176 2.00000 112 -7.7146 2.00000 113 -7.7088 2.00000 114 -7.6508 2.00000 115 -7.5959 2.00000 116 -7.5836 2.00000 117 -7.5560 2.00000 118 -7.5543 2.00000 119 -7.4925 2.00000 120 -7.4679 2.00000 121 -7.4559 2.00000 122 -7.4405 2.00000 123 -7.3387 2.00000 124 -7.3380 2.00000 125 -7.1236 2.00000 126 -7.0249 2.00000 127 -6.9939 2.00000 128 -6.9776 2.00000 129 -6.7940 2.00000 130 -6.7445 2.00000 131 -6.6650 2.00000 132 -6.6559 2.00000 133 -6.5937 2.00000 134 -6.5832 2.00000 135 -6.5262 2.00000 136 -6.4228 2.00000 137 -6.4102 2.00000 138 -6.3223 2.00000 139 -6.2741 2.00000 140 -6.1925 2.00000 141 -6.1868 2.00000 142 -6.1304 2.00000 143 -6.0772 2.00000 144 -6.0715 2.00000 145 -5.9666 2.00000 146 -5.9313 2.00000 147 -5.9140 2.00000 148 -5.8530 2.00000 149 -5.7056 2.00000 150 -5.6574 2.00000 151 -5.6482 2.00000 152 -5.5858 2.00000 153 -5.2962 2.00000 154 -5.2960 2.00000 155 -4.9424 2.00000 156 -4.9324 2.00000 157 -4.8771 2.00000 158 -4.7483 2.00000 159 -4.6944 2.00000 160 -4.6019 2.00000 161 -4.5788 2.00000 162 -4.4580 2.00000 163 -4.4538 2.00000 164 -4.3587 2.00000 165 -4.2790 2.00000 166 -4.2036 2.00000 167 -4.1782 2.00000 168 -4.1014 2.00000 169 -4.0724 2.00000 170 -3.8446 2.00000 171 -3.6934 2.00000 172 -3.6468 2.00000 173 -3.6072 2.00000 174 -3.6042 2.00000 175 -3.5501 2.00000 176 -3.4780 2.00000 177 -3.3812 2.00000 178 -3.3656 2.00000 179 -3.3574 2.00000 180 -3.3108 2.00000 181 -3.2096 2.00000 182 -3.1970 2.00000 183 -3.1802 2.00000 184 -3.1722 2.00000 185 -3.1392 2.00000 186 -3.1281 2.00000 187 -3.0893 2.00000 188 -3.0779 2.00000 189 -3.0728 2.00000 190 -3.0630 2.00000 191 -2.9556 2.00000 192 -2.9318 2.00000 193 -2.9038 2.00000 194 -2.8982 2.00000 195 -2.8749 2.00000 196 -2.8568 2.00000 197 -2.7914 2.00000 198 -2.7770 2.00000 199 -2.7483 2.00000 200 -2.7422 2.00000 201 -2.6635 2.00000 202 -2.6481 2.00000 203 -2.6428 2.00000 204 -2.5525 2.00000 205 -2.5059 2.00000 206 -2.4924 2.00000 207 -2.4898 2.00000 208 -2.4658 2.00000 209 -2.4271 2.00000 210 -2.4259 2.00000 211 -2.3791 2.00000 212 -2.3658 2.00000 213 -2.3318 2.00000 214 -2.3301 2.00000 215 -2.2812 2.00000 216 -2.2768 2.00000 217 -2.2349 2.00000 218 -2.2166 2.00000 219 -2.1979 2.00000 220 -2.1894 2.00000 221 -2.1757 2.00000 222 -2.1614 2.00000 223 -2.1331 2.00000 224 -2.0869 2.00000 225 -1.8333 2.00000 226 -1.8123 2.00000 227 -1.7822 2.00000 228 -1.7811 2.00000 229 -1.6634 2.00000 230 -1.6627 2.00000 231 -1.6010 2.00000 232 -1.5938 2.00000 233 -1.5501 2.00000 234 -1.5495 2.00000 235 -1.4492 2.00000 236 -1.4475 2.00000 237 -1.4318 2.00000 238 -1.4159 2.00000 239 -1.3882 2.00000 240 -1.3790 2.00000 241 -1.3393 2.00000 242 -1.3236 2.00000 243 -1.2826 2.00000 244 -1.2825 2.00000 245 -1.2473 2.00000 246 -1.1680 2.00000 247 -1.1261 2.00000 248 -1.1167 2.00000 249 -1.0626 2.00000 250 -1.0420 2.00000 251 -1.0351 2.00000 252 -1.0300 2.00000 253 -1.0179 2.00000 254 -0.9998 2.00000 255 -0.9783 2.00000 256 -0.9622 2.00000 257 -0.9238 2.00000 258 -0.9189 2.00000 259 -0.8878 2.00000 260 -0.8856 2.00000 261 -0.8710 2.00000 262 -0.8419 2.00000 263 -0.8417 2.00000 264 -0.8250 2.00000 265 -0.7871 2.00000 266 -0.7512 2.00000 267 -0.7480 2.00000 268 -0.7138 2.00000 269 -0.7100 2.00000 270 -0.6869 2.00000 271 -0.6746 2.00000 272 -0.6338 2.00000 273 -0.6178 2.00000 274 -0.6041 2.00000 275 -0.5689 2.00000 276 -0.4801 2.00000 277 -0.4748 2.00000 278 -0.4641 2.00000 279 -0.4471 2.00000 280 -0.4269 2.00000 281 4.5403 0.00000 282 4.6152 0.00000 283 5.6279 0.00000 284 5.7796 0.00000 285 5.8169 0.00000 286 6.0633 0.00000 287 6.3877 0.00000 288 6.4168 0.00000 289 6.6673 0.00000 290 6.7548 0.00000 291 6.8737 0.00000 292 6.9953 0.00000 293 7.1172 0.00000 294 7.1718 0.00000 295 7.2815 0.00000 296 7.2970 0.00000 297 7.3202 0.00000 298 7.4028 0.00000 299 7.4082 0.00000 300 7.4999 0.00000 301 7.5294 0.00000 302 7.5932 0.00000 303 7.6160 0.00000 304 7.6224 0.00000 305 7.7064 0.00000 306 7.7094 0.00000 307 7.7627 0.00000 308 7.7767 0.00000 309 7.7939 0.00000 310 7.8504 0.00000 311 7.9047 0.00000 312 7.9528 0.00000 313 7.9747 0.00000 314 8.0264 0.00000 315 8.0539 0.00000 316 8.0806 0.00000 317 8.1332 0.00000 318 8.1570 0.00000 319 8.1721 0.00000 320 8.1722 0.00000 321 8.1947 0.00000 322 8.2445 0.00000 323 8.3187 0.00000 324 8.3290 0.00000 325 8.3691 0.00000 326 8.3787 0.00000 327 8.3915 0.00000 328 8.4196 0.00000 329 8.4601 0.00000 330 8.5086 0.00000 331 8.5237 0.00000 332 8.5708 0.00000 333 8.5974 0.00000 334 8.6214 0.00000 335 8.6686 0.00000 336 8.6914 0.00000 337 8.7123 0.00000 338 8.7243 0.00000 339 8.7534 0.00000 340 8.8166 0.00000 341 8.8308 0.00000 342 8.8515 0.00000 343 8.9011 0.00000 344 8.9291 0.00000 345 8.9909 0.00000 346 9.0002 0.00000 347 9.0669 0.00000 348 9.0832 0.00000 349 9.1229 0.00000 350 9.1295 0.00000 351 9.1580 0.00000 352 9.1857 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9699 2.00000 2 -27.9699 2.00000 3 -27.6380 2.00000 4 -27.6378 2.00000 5 -27.6068 2.00000 6 -27.6065 2.00000 7 -27.5992 2.00000 8 -27.5992 2.00000 9 -23.2521 2.00000 10 -23.2434 2.00000 11 -23.1900 2.00000 12 -23.1813 2.00000 13 -22.9463 2.00000 14 -22.9342 2.00000 15 -22.8818 2.00000 16 -22.8769 2.00000 17 -21.2503 2.00000 18 -21.2384 2.00000 19 -20.9662 2.00000 20 -20.9519 2.00000 21 -19.9215 2.00000 22 -19.8543 2.00000 23 -19.8543 2.00000 24 -19.8439 2.00000 25 -19.8388 2.00000 26 -19.8326 2.00000 27 -19.8313 2.00000 28 -19.7866 2.00000 29 -19.7237 2.00000 30 -19.7219 2.00000 31 -19.7110 2.00000 32 -19.7066 2.00000 33 -19.6290 2.00000 34 -19.6287 2.00000 35 -19.5118 2.00000 36 -19.4482 2.00000 37 -19.4340 2.00000 38 -19.3697 2.00000 39 -19.2272 2.00000 40 -19.1439 2.00000 41 -19.1427 2.00000 42 -19.0820 2.00000 43 -19.0136 2.00000 44 -19.0104 2.00000 45 -19.0029 2.00000 46 -19.0027 2.00000 47 -18.9601 2.00000 48 -18.9531 2.00000 49 -18.9508 2.00000 50 -18.9507 2.00000 51 -18.9282 2.00000 52 -18.8376 2.00000 53 -18.8372 2.00000 54 -18.7707 2.00000 55 -18.7452 2.00000 56 -18.7450 2.00000 57 -18.6946 2.00000 58 -18.6939 2.00000 59 -18.6806 2.00000 60 -18.6773 2.00000 61 -18.6313 2.00000 62 -18.6313 2.00000 63 -13.4163 2.00000 64 -13.4150 2.00000 65 -13.1143 2.00000 66 -13.1143 2.00000 67 -12.9450 2.00000 68 -12.9442 2.00000 69 -12.8148 2.00000 70 -12.8115 2.00000 71 -11.4992 2.00000 72 -11.4978 2.00000 73 -11.4714 2.00000 74 -11.4709 2.00000 75 -11.4511 2.00000 76 -11.4509 2.00000 77 -11.2082 2.00000 78 -11.2052 2.00000 79 -11.1725 2.00000 80 -11.1710 2.00000 81 -11.1656 2.00000 82 -11.1603 2.00000 83 -11.1585 2.00000 84 -11.1478 2.00000 85 -11.1457 2.00000 86 -11.1387 2.00000 87 -11.1115 2.00000 88 -11.1084 2.00000 89 -11.1052 2.00000 90 -11.0982 2.00000 91 -11.0977 2.00000 92 -11.0894 2.00000 93 -11.0767 2.00000 94 -11.0748 2.00000 95 -9.5567 2.00000 96 -9.4449 2.00000 97 -9.4261 2.00000 98 -9.3237 2.00000 99 -9.3048 2.00000 100 -9.1328 2.00000 101 -9.0452 2.00000 102 -8.9241 2.00000 103 -8.9173 2.00000 104 -8.7985 2.00000 105 -8.7835 2.00000 106 -8.5882 2.00000 107 -7.9141 2.00000 108 -7.9108 2.00000 109 -7.9045 2.00000 110 -7.8297 2.00000 111 -7.7407 2.00000 112 -7.7040 2.00000 113 -7.6436 2.00000 114 -7.6266 2.00000 115 -7.6068 2.00000 116 -7.6058 2.00000 117 -7.5934 2.00000 118 -7.5632 2.00000 119 -7.4864 2.00000 120 -7.4755 2.00000 121 -7.4618 2.00000 122 -7.4510 2.00000 123 -7.3604 2.00000 124 -7.3157 2.00000 125 -7.1270 2.00000 126 -6.9996 2.00000 127 -6.9763 2.00000 128 -6.9340 2.00000 129 -6.8338 2.00000 130 -6.8161 2.00000 131 -6.6665 2.00000 132 -6.6081 2.00000 133 -6.6049 2.00000 134 -6.5474 2.00000 135 -6.5142 2.00000 136 -6.4488 2.00000 137 -6.4389 2.00000 138 -6.3128 2.00000 139 -6.2677 2.00000 140 -6.2019 2.00000 141 -6.1766 2.00000 142 -6.1249 2.00000 143 -6.0824 2.00000 144 -6.0670 2.00000 145 -5.9658 2.00000 146 -5.9501 2.00000 147 -5.9063 2.00000 148 -5.8397 2.00000 149 -5.6955 2.00000 150 -5.6626 2.00000 151 -5.6540 2.00000 152 -5.5850 2.00000 153 -5.3547 2.00000 154 -5.2345 2.00000 155 -4.9623 2.00000 156 -4.9133 2.00000 157 -4.8380 2.00000 158 -4.7868 2.00000 159 -4.7067 2.00000 160 -4.5755 2.00000 161 -4.5631 2.00000 162 -4.5537 2.00000 163 -4.3944 2.00000 164 -4.3523 2.00000 165 -4.2675 2.00000 166 -4.2133 2.00000 167 -4.1983 2.00000 168 -4.0915 2.00000 169 -4.0751 2.00000 170 -3.8320 2.00000 171 -3.7217 2.00000 172 -3.7028 2.00000 173 -3.6200 2.00000 174 -3.5535 2.00000 175 -3.5487 2.00000 176 -3.4854 2.00000 177 -3.3981 2.00000 178 -3.3600 2.00000 179 -3.3279 2.00000 180 -3.3230 2.00000 181 -3.1924 2.00000 182 -3.1806 2.00000 183 -3.1805 2.00000 184 -3.1723 2.00000 185 -3.1654 2.00000 186 -3.1060 2.00000 187 -3.0980 2.00000 188 -3.0866 2.00000 189 -3.0615 2.00000 190 -3.0158 2.00000 191 -2.9469 2.00000 192 -2.9295 2.00000 193 -2.9108 2.00000 194 -2.9026 2.00000 195 -2.8638 2.00000 196 -2.8592 2.00000 197 -2.8093 2.00000 198 -2.7784 2.00000 199 -2.7318 2.00000 200 -2.6895 2.00000 201 -2.6705 2.00000 202 -2.6692 2.00000 203 -2.5944 2.00000 204 -2.5757 2.00000 205 -2.5380 2.00000 206 -2.5158 2.00000 207 -2.4988 2.00000 208 -2.4972 2.00000 209 -2.4655 2.00000 210 -2.4173 2.00000 211 -2.3596 2.00000 212 -2.3484 2.00000 213 -2.3416 2.00000 214 -2.3407 2.00000 215 -2.2941 2.00000 216 -2.2488 2.00000 217 -2.2435 2.00000 218 -2.2117 2.00000 219 -2.1832 2.00000 220 -2.1785 2.00000 221 -2.1761 2.00000 222 -2.1525 2.00000 223 -2.1481 2.00000 224 -2.0785 2.00000 225 -1.8443 2.00000 226 -1.8345 2.00000 227 -1.7971 2.00000 228 -1.7585 2.00000 229 -1.6690 2.00000 230 -1.6417 2.00000 231 -1.5953 2.00000 232 -1.5917 2.00000 233 -1.5692 2.00000 234 -1.5252 2.00000 235 -1.4602 2.00000 236 -1.4359 2.00000 237 -1.4343 2.00000 238 -1.4337 2.00000 239 -1.3849 2.00000 240 -1.3672 2.00000 241 -1.3453 2.00000 242 -1.3436 2.00000 243 -1.3125 2.00000 244 -1.2727 2.00000 245 -1.2579 2.00000 246 -1.1399 2.00000 247 -1.1319 2.00000 248 -1.1134 2.00000 249 -1.0680 2.00000 250 -1.0498 2.00000 251 -1.0351 2.00000 252 -1.0343 2.00000 253 -1.0135 2.00000 254 -0.9967 2.00000 255 -0.9818 2.00000 256 -0.9291 2.00000 257 -0.9107 2.00000 258 -0.9043 2.00000 259 -0.8933 2.00000 260 -0.8836 2.00000 261 -0.8547 2.00000 262 -0.8449 2.00000 263 -0.8408 2.00000 264 -0.8349 2.00000 265 -0.7818 2.00000 266 -0.7592 2.00000 267 -0.7489 2.00000 268 -0.7417 2.00000 269 -0.7414 2.00000 270 -0.6848 2.00000 271 -0.6709 2.00000 272 -0.6174 2.00000 273 -0.6159 2.00000 274 -0.6002 2.00000 275 -0.5688 2.00000 276 -0.5083 2.00000 277 -0.5002 2.00000 278 -0.4445 2.00000 279 -0.4266 2.00000 280 -0.4196 2.00000 281 4.6164 0.00000 282 4.7232 0.00000 283 5.2140 0.00000 284 5.7780 0.00000 285 6.0334 0.00000 286 6.1157 0.00000 287 6.2769 0.00000 288 6.3705 0.00000 289 6.6139 0.00000 290 6.6835 0.00000 291 7.0739 0.00000 292 7.1237 0.00000 293 7.1448 0.00000 294 7.1689 0.00000 295 7.3003 0.00000 296 7.3149 0.00000 297 7.3747 0.00000 298 7.4008 0.00000 299 7.4147 0.00000 300 7.4232 0.00000 301 7.5158 0.00000 302 7.5305 0.00000 303 7.6337 0.00000 304 7.6737 0.00000 305 7.7064 0.00000 306 7.7249 0.00000 307 7.7515 0.00000 308 7.8004 0.00000 309 7.8192 0.00000 310 7.8801 0.00000 311 7.8834 0.00000 312 7.9314 0.00000 313 7.9554 0.00000 314 7.9892 0.00000 315 8.0721 0.00000 316 8.0949 0.00000 317 8.1421 0.00000 318 8.1441 0.00000 319 8.1768 0.00000 320 8.1832 0.00000 321 8.2177 0.00000 322 8.2319 0.00000 323 8.2376 0.00000 324 8.3139 0.00000 325 8.3223 0.00000 326 8.4188 0.00000 327 8.4250 0.00000 328 8.4553 0.00000 329 8.4742 0.00000 330 8.4930 0.00000 331 8.5529 0.00000 332 8.5732 0.00000 333 8.6122 0.00000 334 8.6163 0.00000 335 8.6261 0.00000 336 8.6579 0.00000 337 8.6893 0.00000 338 8.7361 0.00000 339 8.7413 0.00000 340 8.7417 0.00000 341 8.8605 0.00000 342 8.8650 0.00000 343 8.8693 0.00000 344 8.9019 0.00000 345 8.9369 0.00000 346 8.9945 0.00000 347 9.0000 0.00000 348 9.0736 0.00000 349 9.1003 0.00000 350 9.1114 0.00000 351 9.1432 0.00000 352 9.1792 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9699 2.00000 2 -27.9699 2.00000 3 -27.6380 2.00000 4 -27.6377 2.00000 5 -27.6068 2.00000 6 -27.6065 2.00000 7 -27.5992 2.00000 8 -27.5992 2.00000 9 -23.2537 2.00000 10 -23.2411 2.00000 11 -23.1876 2.00000 12 -23.1831 2.00000 13 -22.9454 2.00000 14 -22.9357 2.00000 15 -22.8831 2.00000 16 -22.8757 2.00000 17 -21.2459 2.00000 18 -21.2426 2.00000 19 -20.9617 2.00000 20 -20.9564 2.00000 21 -19.9286 2.00000 22 -19.8686 2.00000 23 -19.8482 2.00000 24 -19.8358 2.00000 25 -19.8354 2.00000 26 -19.8320 2.00000 27 -19.8287 2.00000 28 -19.7829 2.00000 29 -19.7222 2.00000 30 -19.7215 2.00000 31 -19.7105 2.00000 32 -19.7076 2.00000 33 -19.6308 2.00000 34 -19.6263 2.00000 35 -19.5244 2.00000 36 -19.4413 2.00000 37 -19.4328 2.00000 38 -19.3606 2.00000 39 -19.2215 2.00000 40 -19.1468 2.00000 41 -19.1450 2.00000 42 -19.0830 2.00000 43 -19.0138 2.00000 44 -19.0112 2.00000 45 -19.0107 2.00000 46 -18.9962 2.00000 47 -18.9613 2.00000 48 -18.9518 2.00000 49 -18.9493 2.00000 50 -18.9478 2.00000 51 -18.9265 2.00000 52 -18.8370 2.00000 53 -18.8369 2.00000 54 -18.7704 2.00000 55 -18.7504 2.00000 56 -18.7483 2.00000 57 -18.6973 2.00000 58 -18.6951 2.00000 59 -18.6806 2.00000 60 -18.6776 2.00000 61 -18.6319 2.00000 62 -18.6278 2.00000 63 -13.4223 2.00000 64 -13.4217 2.00000 65 -13.1048 2.00000 66 -13.1045 2.00000 67 -12.9468 2.00000 68 -12.9439 2.00000 69 -12.8146 2.00000 70 -12.8118 2.00000 71 -11.5000 2.00000 72 -11.4986 2.00000 73 -11.4720 2.00000 74 -11.4706 2.00000 75 -11.4538 2.00000 76 -11.4532 2.00000 77 -11.2088 2.00000 78 -11.2066 2.00000 79 -11.1717 2.00000 80 -11.1701 2.00000 81 -11.1658 2.00000 82 -11.1590 2.00000 83 -11.1586 2.00000 84 -11.1471 2.00000 85 -11.1448 2.00000 86 -11.1388 2.00000 87 -11.1113 2.00000 88 -11.1084 2.00000 89 -11.1050 2.00000 90 -11.0986 2.00000 91 -11.0966 2.00000 92 -11.0907 2.00000 93 -11.0768 2.00000 94 -11.0741 2.00000 95 -9.4873 2.00000 96 -9.4426 2.00000 97 -9.4320 2.00000 98 -9.2619 2.00000 99 -9.2326 2.00000 100 -9.1631 2.00000 101 -9.0412 2.00000 102 -8.9209 2.00000 103 -8.8999 2.00000 104 -8.8791 2.00000 105 -8.8653 2.00000 106 -8.7429 2.00000 107 -7.9073 2.00000 108 -7.9043 2.00000 109 -7.8929 2.00000 110 -7.8413 2.00000 111 -7.7333 2.00000 112 -7.6818 2.00000 113 -7.6751 2.00000 114 -7.6739 2.00000 115 -7.6325 2.00000 116 -7.6094 2.00000 117 -7.5375 2.00000 118 -7.5214 2.00000 119 -7.4773 2.00000 120 -7.4529 2.00000 121 -7.4526 2.00000 122 -7.4390 2.00000 123 -7.3873 2.00000 124 -7.3042 2.00000 125 -7.1826 2.00000 126 -7.0483 2.00000 127 -6.9021 2.00000 128 -6.8528 2.00000 129 -6.8175 2.00000 130 -6.7749 2.00000 131 -6.6649 2.00000 132 -6.6639 2.00000 133 -6.5740 2.00000 134 -6.5001 2.00000 135 -6.4997 2.00000 136 -6.4169 2.00000 137 -6.3327 2.00000 138 -6.3182 2.00000 139 -6.3099 2.00000 140 -6.2576 2.00000 141 -6.2552 2.00000 142 -6.1264 2.00000 143 -6.1058 2.00000 144 -6.0980 2.00000 145 -6.0030 2.00000 146 -5.9170 2.00000 147 -5.8886 2.00000 148 -5.8734 2.00000 149 -5.7244 2.00000 150 -5.6701 2.00000 151 -5.6300 2.00000 152 -5.5619 2.00000 153 -5.2635 2.00000 154 -5.2519 2.00000 155 -4.9895 2.00000 156 -4.9198 2.00000 157 -4.8997 2.00000 158 -4.7153 2.00000 159 -4.6993 2.00000 160 -4.6500 2.00000 161 -4.5844 2.00000 162 -4.4975 2.00000 163 -4.3984 2.00000 164 -4.3514 2.00000 165 -4.2577 2.00000 166 -4.2125 2.00000 167 -4.1964 2.00000 168 -4.0751 2.00000 169 -4.0632 2.00000 170 -3.8584 2.00000 171 -3.7195 2.00000 172 -3.7001 2.00000 173 -3.6453 2.00000 174 -3.5346 2.00000 175 -3.5120 2.00000 176 -3.5025 2.00000 177 -3.4180 2.00000 178 -3.3476 2.00000 179 -3.3435 2.00000 180 -3.2944 2.00000 181 -3.2132 2.00000 182 -3.2104 2.00000 183 -3.1921 2.00000 184 -3.1183 2.00000 185 -3.1082 2.00000 186 -3.0779 2.00000 187 -3.0744 2.00000 188 -3.0666 2.00000 189 -3.0190 2.00000 190 -2.9947 2.00000 191 -2.9790 2.00000 192 -2.9573 2.00000 193 -2.9481 2.00000 194 -2.9402 2.00000 195 -2.8280 2.00000 196 -2.7995 2.00000 197 -2.7834 2.00000 198 -2.7773 2.00000 199 -2.7512 2.00000 200 -2.7196 2.00000 201 -2.7167 2.00000 202 -2.6924 2.00000 203 -2.6150 2.00000 204 -2.6086 2.00000 205 -2.5799 2.00000 206 -2.5495 2.00000 207 -2.5466 2.00000 208 -2.5314 2.00000 209 -2.5161 2.00000 210 -2.4675 2.00000 211 -2.3933 2.00000 212 -2.2970 2.00000 213 -2.2945 2.00000 214 -2.2815 2.00000 215 -2.2595 2.00000 216 -2.2383 2.00000 217 -2.2274 2.00000 218 -2.2019 2.00000 219 -2.1760 2.00000 220 -2.1598 2.00000 221 -2.1347 2.00000 222 -2.0876 2.00000 223 -2.0556 2.00000 224 -1.9958 2.00000 225 -1.8406 2.00000 226 -1.8242 2.00000 227 -1.8181 2.00000 228 -1.8024 2.00000 229 -1.6828 2.00000 230 -1.6717 2.00000 231 -1.5747 2.00000 232 -1.5740 2.00000 233 -1.5677 2.00000 234 -1.5330 2.00000 235 -1.5101 2.00000 236 -1.5035 2.00000 237 -1.4997 2.00000 238 -1.4368 2.00000 239 -1.4004 2.00000 240 -1.3921 2.00000 241 -1.3655 2.00000 242 -1.3165 2.00000 243 -1.2685 2.00000 244 -1.2541 2.00000 245 -1.1716 2.00000 246 -1.1420 2.00000 247 -1.1393 2.00000 248 -1.1149 2.00000 249 -1.0903 2.00000 250 -1.0580 2.00000 251 -1.0407 2.00000 252 -1.0184 2.00000 253 -1.0089 2.00000 254 -0.9954 2.00000 255 -0.9948 2.00000 256 -0.9785 2.00000 257 -0.9386 2.00000 258 -0.9183 2.00000 259 -0.9179 2.00000 260 -0.8940 2.00000 261 -0.8795 2.00000 262 -0.8356 2.00000 263 -0.8291 2.00000 264 -0.8015 2.00000 265 -0.7977 2.00000 266 -0.7783 2.00000 267 -0.7720 2.00000 268 -0.7303 2.00000 269 -0.7268 2.00000 270 -0.7176 2.00000 271 -0.6861 2.00000 272 -0.6565 2.00000 273 -0.6293 2.00000 274 -0.5810 2.00000 275 -0.5297 2.00000 276 -0.5124 2.00000 277 -0.4854 2.00000 278 -0.4674 2.00000 279 -0.4226 2.00000 280 -0.4165 2.00000 281 4.6829 0.00000 282 4.8011 0.00000 283 5.4462 0.00000 284 5.6724 0.00000 285 6.0332 0.00000 286 6.1252 0.00000 287 6.3438 0.00000 288 6.4030 0.00000 289 6.7177 0.00000 290 6.7997 0.00000 291 6.8873 0.00000 292 6.9465 0.00000 293 7.0229 0.00000 294 7.0340 0.00000 295 7.1856 0.00000 296 7.2640 0.00000 297 7.3194 0.00000 298 7.3611 0.00000 299 7.3657 0.00000 300 7.4195 0.00000 301 7.5044 0.00000 302 7.5211 0.00000 303 7.5887 0.00000 304 7.6707 0.00000 305 7.6723 0.00000 306 7.6860 0.00000 307 7.7070 0.00000 308 7.7616 0.00000 309 7.8174 0.00000 310 7.8900 0.00000 311 7.9200 0.00000 312 7.9621 0.00000 313 8.0341 0.00000 314 8.0349 0.00000 315 8.0429 0.00000 316 8.1118 0.00000 317 8.1390 0.00000 318 8.1423 0.00000 319 8.1455 0.00000 320 8.1705 0.00000 321 8.2091 0.00000 322 8.3118 0.00000 323 8.3219 0.00000 324 8.3546 0.00000 325 8.3606 0.00000 326 8.3735 0.00000 327 8.4560 0.00000 328 8.4562 0.00000 329 8.5029 0.00000 330 8.5191 0.00000 331 8.5502 0.00000 332 8.5808 0.00000 333 8.6204 0.00000 334 8.6419 0.00000 335 8.6937 0.00000 336 8.6961 0.00000 337 8.6968 0.00000 338 8.7735 0.00000 339 8.7760 0.00000 340 8.7981 0.00000 341 8.8140 0.00000 342 8.9270 0.00000 343 8.9652 0.00000 344 8.9868 0.00000 345 8.9965 0.00000 346 9.0146 0.00000 347 9.0442 0.00000 348 9.0997 0.00000 349 9.1139 0.00000 350 9.1463 0.00000 351 9.1547 0.00000 352 9.1793 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9699 2.00000 2 -27.9699 2.00000 3 -27.6379 2.00000 4 -27.6379 2.00000 5 -27.6066 2.00000 6 -27.6066 2.00000 7 -27.5992 2.00000 8 -27.5992 2.00000 9 -23.2528 2.00000 10 -23.2421 2.00000 11 -23.1887 2.00000 12 -23.1822 2.00000 13 -22.9461 2.00000 14 -22.9351 2.00000 15 -22.8825 2.00000 16 -22.8764 2.00000 17 -21.2461 2.00000 18 -21.2427 2.00000 19 -20.9618 2.00000 20 -20.9565 2.00000 21 -19.9293 2.00000 22 -19.8644 2.00000 23 -19.8463 2.00000 24 -19.8412 2.00000 25 -19.8347 2.00000 26 -19.8320 2.00000 27 -19.8312 2.00000 28 -19.7814 2.00000 29 -19.7224 2.00000 30 -19.7218 2.00000 31 -19.7093 2.00000 32 -19.7092 2.00000 33 -19.6286 2.00000 34 -19.6284 2.00000 35 -19.5244 2.00000 36 -19.4413 2.00000 37 -19.4332 2.00000 38 -19.3605 2.00000 39 -19.2233 2.00000 40 -19.1461 2.00000 41 -19.1439 2.00000 42 -19.0833 2.00000 43 -19.0152 2.00000 44 -19.0138 2.00000 45 -19.0034 2.00000 46 -18.9982 2.00000 47 -18.9598 2.00000 48 -18.9588 2.00000 49 -18.9472 2.00000 50 -18.9465 2.00000 51 -18.9268 2.00000 52 -18.8370 2.00000 53 -18.8366 2.00000 54 -18.7699 2.00000 55 -18.7511 2.00000 56 -18.7483 2.00000 57 -18.6970 2.00000 58 -18.6955 2.00000 59 -18.6793 2.00000 60 -18.6792 2.00000 61 -18.6311 2.00000 62 -18.6287 2.00000 63 -13.4222 2.00000 64 -13.4218 2.00000 65 -13.1047 2.00000 66 -13.1045 2.00000 67 -12.9458 2.00000 68 -12.9449 2.00000 69 -12.8133 2.00000 70 -12.8128 2.00000 71 -11.5000 2.00000 72 -11.4990 2.00000 73 -11.4718 2.00000 74 -11.4708 2.00000 75 -11.4537 2.00000 76 -11.4533 2.00000 77 -11.2081 2.00000 78 -11.2078 2.00000 79 -11.1712 2.00000 80 -11.1711 2.00000 81 -11.1619 2.00000 82 -11.1616 2.00000 83 -11.1560 2.00000 84 -11.1552 2.00000 85 -11.1398 2.00000 86 -11.1391 2.00000 87 -11.1111 2.00000 88 -11.1107 2.00000 89 -11.1003 2.00000 90 -11.1002 2.00000 91 -11.0948 2.00000 92 -11.0948 2.00000 93 -11.0752 2.00000 94 -11.0749 2.00000 95 -9.4833 2.00000 96 -9.4485 2.00000 97 -9.4314 2.00000 98 -9.2613 2.00000 99 -9.2287 2.00000 100 -9.1532 2.00000 101 -9.0398 2.00000 102 -8.9342 2.00000 103 -8.9106 2.00000 104 -8.8903 2.00000 105 -8.8580 2.00000 106 -8.7275 2.00000 107 -7.9076 2.00000 108 -7.9055 2.00000 109 -7.8835 2.00000 110 -7.8481 2.00000 111 -7.7240 2.00000 112 -7.7190 2.00000 113 -7.6774 2.00000 114 -7.6625 2.00000 115 -7.6248 2.00000 116 -7.5599 2.00000 117 -7.5588 2.00000 118 -7.5325 2.00000 119 -7.4863 2.00000 120 -7.4670 2.00000 121 -7.4470 2.00000 122 -7.4390 2.00000 123 -7.3921 2.00000 124 -7.2881 2.00000 125 -7.1801 2.00000 126 -7.0729 2.00000 127 -6.9075 2.00000 128 -6.8704 2.00000 129 -6.7723 2.00000 130 -6.7665 2.00000 131 -6.6585 2.00000 132 -6.6491 2.00000 133 -6.5668 2.00000 134 -6.5451 2.00000 135 -6.5025 2.00000 136 -6.4388 2.00000 137 -6.3220 2.00000 138 -6.3123 2.00000 139 -6.2774 2.00000 140 -6.2670 2.00000 141 -6.2652 2.00000 142 -6.1279 2.00000 143 -6.1153 2.00000 144 -6.1014 2.00000 145 -5.9954 2.00000 146 -5.9156 2.00000 147 -5.8971 2.00000 148 -5.8568 2.00000 149 -5.7132 2.00000 150 -5.6644 2.00000 151 -5.6454 2.00000 152 -5.5627 2.00000 153 -5.2689 2.00000 154 -5.2594 2.00000 155 -4.9659 2.00000 156 -4.9591 2.00000 157 -4.8654 2.00000 158 -4.7389 2.00000 159 -4.7122 2.00000 160 -4.6040 2.00000 161 -4.5775 2.00000 162 -4.4943 2.00000 163 -4.4264 2.00000 164 -4.3586 2.00000 165 -4.2465 2.00000 166 -4.2303 2.00000 167 -4.1920 2.00000 168 -4.0785 2.00000 169 -4.0610 2.00000 170 -3.8821 2.00000 171 -3.7186 2.00000 172 -3.6784 2.00000 173 -3.6512 2.00000 174 -3.5268 2.00000 175 -3.5162 2.00000 176 -3.4844 2.00000 177 -3.4181 2.00000 178 -3.3902 2.00000 179 -3.3216 2.00000 180 -3.2994 2.00000 181 -3.2117 2.00000 182 -3.2080 2.00000 183 -3.1403 2.00000 184 -3.1352 2.00000 185 -3.1054 2.00000 186 -3.0855 2.00000 187 -3.0681 2.00000 188 -3.0483 2.00000 189 -3.0292 2.00000 190 -3.0053 2.00000 191 -3.0053 2.00000 192 -2.9851 2.00000 193 -2.9732 2.00000 194 -2.9037 2.00000 195 -2.8305 2.00000 196 -2.7878 2.00000 197 -2.7785 2.00000 198 -2.7639 2.00000 199 -2.7438 2.00000 200 -2.7354 2.00000 201 -2.6756 2.00000 202 -2.6645 2.00000 203 -2.6455 2.00000 204 -2.6311 2.00000 205 -2.6012 2.00000 206 -2.5590 2.00000 207 -2.5440 2.00000 208 -2.5225 2.00000 209 -2.4963 2.00000 210 -2.4281 2.00000 211 -2.3932 2.00000 212 -2.3274 2.00000 213 -2.3090 2.00000 214 -2.2681 2.00000 215 -2.2667 2.00000 216 -2.2479 2.00000 217 -2.1967 2.00000 218 -2.1962 2.00000 219 -2.1815 2.00000 220 -2.1760 2.00000 221 -2.1518 2.00000 222 -2.0760 2.00000 223 -2.0677 2.00000 224 -1.9986 2.00000 225 -1.8437 2.00000 226 -1.8367 2.00000 227 -1.8126 2.00000 228 -1.8027 2.00000 229 -1.6925 2.00000 230 -1.6566 2.00000 231 -1.5828 2.00000 232 -1.5793 2.00000 233 -1.5565 2.00000 234 -1.5386 2.00000 235 -1.5189 2.00000 236 -1.4967 2.00000 237 -1.4846 2.00000 238 -1.4417 2.00000 239 -1.4100 2.00000 240 -1.3924 2.00000 241 -1.3365 2.00000 242 -1.3277 2.00000 243 -1.2706 2.00000 244 -1.2648 2.00000 245 -1.1969 2.00000 246 -1.1468 2.00000 247 -1.1228 2.00000 248 -1.0843 2.00000 249 -1.0776 2.00000 250 -1.0520 2.00000 251 -1.0377 2.00000 252 -1.0327 2.00000 253 -1.0196 2.00000 254 -1.0153 2.00000 255 -1.0050 2.00000 256 -0.9825 2.00000 257 -0.9452 2.00000 258 -0.9111 2.00000 259 -0.8848 2.00000 260 -0.8843 2.00000 261 -0.8599 2.00000 262 -0.8543 2.00000 263 -0.8365 2.00000 264 -0.8164 2.00000 265 -0.7843 2.00000 266 -0.7819 2.00000 267 -0.7502 2.00000 268 -0.7360 2.00000 269 -0.7276 2.00000 270 -0.7034 2.00000 271 -0.6994 2.00000 272 -0.6666 2.00000 273 -0.6192 2.00000 274 -0.6062 2.00000 275 -0.5598 2.00000 276 -0.4838 2.00000 277 -0.4660 2.00000 278 -0.4593 2.00000 279 -0.4443 2.00000 280 -0.4230 2.00000 281 4.7417 0.00000 282 4.8886 0.00000 283 5.3423 0.00000 284 5.5832 0.00000 285 6.0886 0.00000 286 6.1962 0.00000 287 6.2028 0.00000 288 6.2448 0.00000 289 6.7056 0.00000 290 6.7983 0.00000 291 6.8970 0.00000 292 6.9202 0.00000 293 7.1047 0.00000 294 7.1855 0.00000 295 7.2513 0.00000 296 7.3150 0.00000 297 7.3451 0.00000 298 7.3582 0.00000 299 7.4036 0.00000 300 7.4722 0.00000 301 7.5024 0.00000 302 7.5177 0.00000 303 7.5613 0.00000 304 7.6547 0.00000 305 7.6851 0.00000 306 7.7370 0.00000 307 7.7387 0.00000 308 7.7660 0.00000 309 7.8426 0.00000 310 7.8796 0.00000 311 7.9065 0.00000 312 7.9302 0.00000 313 7.9855 0.00000 314 7.9921 0.00000 315 8.0288 0.00000 316 8.0626 0.00000 317 8.0947 0.00000 318 8.1461 0.00000 319 8.1730 0.00000 320 8.1899 0.00000 321 8.1947 0.00000 322 8.2735 0.00000 323 8.2756 0.00000 324 8.3141 0.00000 325 8.3487 0.00000 326 8.3875 0.00000 327 8.4129 0.00000 328 8.4157 0.00000 329 8.5000 0.00000 330 8.5351 0.00000 331 8.5361 0.00000 332 8.5657 0.00000 333 8.6421 0.00000 334 8.6693 0.00000 335 8.6849 0.00000 336 8.7149 0.00000 337 8.7471 0.00000 338 8.7695 0.00000 339 8.7752 0.00000 340 8.8260 0.00000 341 8.8923 0.00000 342 8.9031 0.00000 343 8.9355 0.00000 344 8.9372 0.00000 345 9.0066 0.00000 346 9.0418 0.00000 347 9.0490 0.00000 348 9.0563 0.00000 349 9.1234 0.00000 350 9.1343 0.00000 351 9.1844 0.00000 352 9.2331 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9699 2.00000 2 -27.9699 2.00000 3 -27.6380 2.00000 4 -27.6378 2.00000 5 -27.6068 2.00000 6 -27.6065 2.00000 7 -27.5992 2.00000 8 -27.5992 2.00000 9 -23.2518 2.00000 10 -23.2431 2.00000 11 -23.1898 2.00000 12 -23.1811 2.00000 13 -22.9467 2.00000 14 -22.9345 2.00000 15 -22.8819 2.00000 16 -22.8770 2.00000 17 -21.2461 2.00000 18 -21.2426 2.00000 19 -20.9618 2.00000 20 -20.9565 2.00000 21 -19.9296 2.00000 22 -19.8599 2.00000 23 -19.8455 2.00000 24 -19.8440 2.00000 25 -19.8372 2.00000 26 -19.8327 2.00000 27 -19.8321 2.00000 28 -19.7792 2.00000 29 -19.7234 2.00000 30 -19.7217 2.00000 31 -19.7103 2.00000 32 -19.7078 2.00000 33 -19.6290 2.00000 34 -19.6277 2.00000 35 -19.5243 2.00000 36 -19.4417 2.00000 37 -19.4336 2.00000 38 -19.3601 2.00000 39 -19.2252 2.00000 40 -19.1444 2.00000 41 -19.1439 2.00000 42 -19.0836 2.00000 43 -19.0129 2.00000 44 -19.0110 2.00000 45 -19.0044 2.00000 46 -19.0025 2.00000 47 -18.9618 2.00000 48 -18.9536 2.00000 49 -18.9487 2.00000 50 -18.9480 2.00000 51 -18.9262 2.00000 52 -18.8371 2.00000 53 -18.8369 2.00000 54 -18.7696 2.00000 55 -18.7514 2.00000 56 -18.7484 2.00000 57 -18.6964 2.00000 58 -18.6958 2.00000 59 -18.6813 2.00000 60 -18.6771 2.00000 61 -18.6302 2.00000 62 -18.6297 2.00000 63 -13.4227 2.00000 64 -13.4213 2.00000 65 -13.1046 2.00000 66 -13.1045 2.00000 67 -12.9459 2.00000 68 -12.9447 2.00000 69 -12.8149 2.00000 70 -12.8111 2.00000 71 -11.4999 2.00000 72 -11.4992 2.00000 73 -11.4730 2.00000 74 -11.4695 2.00000 75 -11.4536 2.00000 76 -11.4535 2.00000 77 -11.2093 2.00000 78 -11.2059 2.00000 79 -11.1716 2.00000 80 -11.1703 2.00000 81 -11.1655 2.00000 82 -11.1597 2.00000 83 -11.1585 2.00000 84 -11.1480 2.00000 85 -11.1462 2.00000 86 -11.1385 2.00000 87 -11.1114 2.00000 88 -11.1081 2.00000 89 -11.1064 2.00000 90 -11.0977 2.00000 91 -11.0971 2.00000 92 -11.0901 2.00000 93 -11.0769 2.00000 94 -11.0737 2.00000 95 -9.4904 2.00000 96 -9.4390 2.00000 97 -9.4320 2.00000 98 -9.2560 2.00000 99 -9.2295 2.00000 100 -9.1422 2.00000 101 -9.0566 2.00000 102 -8.9269 2.00000 103 -8.9143 2.00000 104 -8.8781 2.00000 105 -8.8775 2.00000 106 -8.7241 2.00000 107 -7.9127 2.00000 108 -7.9018 2.00000 109 -7.8740 2.00000 110 -7.8530 2.00000 111 -7.7394 2.00000 112 -7.6822 2.00000 113 -7.6674 2.00000 114 -7.6481 2.00000 115 -7.6306 2.00000 116 -7.6052 2.00000 117 -7.5632 2.00000 118 -7.5365 2.00000 119 -7.4736 2.00000 120 -7.4719 2.00000 121 -7.4646 2.00000 122 -7.4618 2.00000 123 -7.3711 2.00000 124 -7.2802 2.00000 125 -7.1552 2.00000 126 -7.0685 2.00000 127 -6.9320 2.00000 128 -6.8266 2.00000 129 -6.8231 2.00000 130 -6.7321 2.00000 131 -6.6555 2.00000 132 -6.6545 2.00000 133 -6.5813 2.00000 134 -6.5388 2.00000 135 -6.5364 2.00000 136 -6.4324 2.00000 137 -6.3199 2.00000 138 -6.2866 2.00000 139 -6.2855 2.00000 140 -6.2690 2.00000 141 -6.2571 2.00000 142 -6.1536 2.00000 143 -6.0973 2.00000 144 -6.0929 2.00000 145 -6.0049 2.00000 146 -5.9215 2.00000 147 -5.8967 2.00000 148 -5.8350 2.00000 149 -5.7084 2.00000 150 -5.6680 2.00000 151 -5.6555 2.00000 152 -5.5625 2.00000 153 -5.3179 2.00000 154 -5.2096 2.00000 155 -4.9856 2.00000 156 -4.9436 2.00000 157 -4.8359 2.00000 158 -4.8099 2.00000 159 -4.6842 2.00000 160 -4.5774 2.00000 161 -4.5694 2.00000 162 -4.4824 2.00000 163 -4.4294 2.00000 164 -4.4045 2.00000 165 -4.2627 2.00000 166 -4.2180 2.00000 167 -4.2045 2.00000 168 -4.0746 2.00000 169 -4.0409 2.00000 170 -3.8541 2.00000 171 -3.7287 2.00000 172 -3.7241 2.00000 173 -3.6294 2.00000 174 -3.5341 2.00000 175 -3.5207 2.00000 176 -3.5004 2.00000 177 -3.3966 2.00000 178 -3.3918 2.00000 179 -3.3310 2.00000 180 -3.3012 2.00000 181 -3.1906 2.00000 182 -3.1560 2.00000 183 -3.1344 2.00000 184 -3.1257 2.00000 185 -3.1209 2.00000 186 -3.1066 2.00000 187 -3.0422 2.00000 188 -3.0398 2.00000 189 -3.0255 2.00000 190 -3.0214 2.00000 191 -3.0148 2.00000 192 -2.9809 2.00000 193 -2.9416 2.00000 194 -2.9217 2.00000 195 -2.8698 2.00000 196 -2.7943 2.00000 197 -2.7546 2.00000 198 -2.7499 2.00000 199 -2.7475 2.00000 200 -2.7160 2.00000 201 -2.7066 2.00000 202 -2.6901 2.00000 203 -2.6415 2.00000 204 -2.6230 2.00000 205 -2.6109 2.00000 206 -2.5745 2.00000 207 -2.5290 2.00000 208 -2.5178 2.00000 209 -2.4756 2.00000 210 -2.4611 2.00000 211 -2.3800 2.00000 212 -2.3504 2.00000 213 -2.3026 2.00000 214 -2.2781 2.00000 215 -2.2464 2.00000 216 -2.2254 2.00000 217 -2.1978 2.00000 218 -2.1944 2.00000 219 -2.1916 2.00000 220 -2.1737 2.00000 221 -2.1645 2.00000 222 -2.0794 2.00000 223 -2.0606 2.00000 224 -1.9951 2.00000 225 -1.8607 2.00000 226 -1.8310 2.00000 227 -1.8248 2.00000 228 -1.8001 2.00000 229 -1.6913 2.00000 230 -1.6445 2.00000 231 -1.5780 2.00000 232 -1.5677 2.00000 233 -1.5630 2.00000 234 -1.5237 2.00000 235 -1.5215 2.00000 236 -1.5208 2.00000 237 -1.4860 2.00000 238 -1.4350 2.00000 239 -1.4168 2.00000 240 -1.3959 2.00000 241 -1.3427 2.00000 242 -1.3286 2.00000 243 -1.2967 2.00000 244 -1.2551 2.00000 245 -1.1778 2.00000 246 -1.1521 2.00000 247 -1.1043 2.00000 248 -1.1017 2.00000 249 -1.0955 2.00000 250 -1.0549 2.00000 251 -1.0333 2.00000 252 -1.0255 2.00000 253 -1.0181 2.00000 254 -1.0041 2.00000 255 -0.9983 2.00000 256 -0.9957 2.00000 257 -0.9222 2.00000 258 -0.9141 2.00000 259 -0.8746 2.00000 260 -0.8746 2.00000 261 -0.8707 2.00000 262 -0.8594 2.00000 263 -0.8299 2.00000 264 -0.8143 2.00000 265 -0.7804 2.00000 266 -0.7791 2.00000 267 -0.7718 2.00000 268 -0.7511 2.00000 269 -0.7197 2.00000 270 -0.7144 2.00000 271 -0.6767 2.00000 272 -0.6633 2.00000 273 -0.6158 2.00000 274 -0.6131 2.00000 275 -0.5709 2.00000 276 -0.4975 2.00000 277 -0.4941 2.00000 278 -0.4419 2.00000 279 -0.4296 2.00000 280 -0.4132 2.00000 281 4.7655 0.00000 282 4.9294 0.00000 283 5.4466 0.00000 284 5.6122 0.00000 285 5.7690 0.00000 286 5.8852 0.00000 287 6.4618 0.00000 288 6.4912 0.00000 289 6.5921 0.00000 290 6.6352 0.00000 291 6.9389 0.00000 292 7.0151 0.00000 293 7.1055 0.00000 294 7.2550 0.00000 295 7.2580 0.00000 296 7.2743 0.00000 297 7.2975 0.00000 298 7.3570 0.00000 299 7.4464 0.00000 300 7.4473 0.00000 301 7.5990 0.00000 302 7.6166 0.00000 303 7.6329 0.00000 304 7.6590 0.00000 305 7.6975 0.00000 306 7.7124 0.00000 307 7.7446 0.00000 308 7.8121 0.00000 309 7.8687 0.00000 310 7.8815 0.00000 311 7.9109 0.00000 312 7.9343 0.00000 313 7.9731 0.00000 314 7.9745 0.00000 315 8.0230 0.00000 316 8.0272 0.00000 317 8.0397 0.00000 318 8.1206 0.00000 319 8.1212 0.00000 320 8.1988 0.00000 321 8.2033 0.00000 322 8.2034 0.00000 323 8.2405 0.00000 324 8.2452 0.00000 325 8.3722 0.00000 326 8.4071 0.00000 327 8.4617 0.00000 328 8.4784 0.00000 329 8.5645 0.00000 330 8.5656 0.00000 331 8.5877 0.00000 332 8.5894 0.00000 333 8.5994 0.00000 334 8.6184 0.00000 335 8.6588 0.00000 336 8.6673 0.00000 337 8.6976 0.00000 338 8.7141 0.00000 339 8.7632 0.00000 340 8.7773 0.00000 341 8.8328 0.00000 342 8.9461 0.00000 343 8.9701 0.00000 344 9.0049 0.00000 345 9.0123 0.00000 346 9.0691 0.00000 347 9.0726 0.00000 348 9.0994 0.00000 349 9.1176 0.00000 350 9.1491 0.00000 351 9.1493 0.00000 352 9.1590 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.155 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 0.155 -2.163 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.721 0.000 -0.000 -16.475 0.000 -0.000 -0.000 -0.001 0.000 -16.724 0.001 0.000 -16.479 0.001 -0.002 -0.003 -0.000 0.001 -16.722 -0.000 0.001 -16.477 -0.000 -0.000 -16.475 0.000 -0.000 -16.226 0.000 -0.000 -0.000 -0.001 0.000 -16.479 0.001 0.000 -16.229 0.001 -0.001 -0.003 -0.000 0.001 -16.477 -0.000 0.001 -16.227 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.000 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.046 0.000 0.011 0.047 0.000 0.000 0.001 -0.000 0.000 -0.006 0.221 0.000 0.066 0.120 0.000 -0.059 -0.091 0.000 0.000 -0.001 -0.003 0.000 0.000 0.000 3.402 0.000 0.000 -1.371 0.000 0.000 0.046 0.006 0.000 0.000 0.000 -0.011 0.066 0.000 3.189 -0.079 0.000 -1.202 0.080 0.000 0.000 0.036 -0.005 -0.011 -0.046 0.120 0.000 -0.079 3.360 0.000 0.080 -1.344 0.000 0.000 -0.034 -0.021 0.014 0.000 0.000 -1.371 0.000 0.000 1.352 0.000 0.000 -0.036 -0.006 0.000 0.000 0.000 0.011 -0.059 0.000 -1.202 0.080 0.000 1.223 -0.081 0.000 0.000 -0.030 0.008 0.010 0.047 -0.091 0.000 0.080 -1.344 0.000 -0.081 1.340 0.000 0.000 0.027 0.019 -0.009 0.000 0.000 0.046 0.000 0.000 -0.036 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.036 -0.034 0.000 -0.030 0.027 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.003 0.000 -0.005 -0.021 0.000 0.008 0.019 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.011 0.014 0.000 0.010 -0.009 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2954619 Edisp (eV): -12.13851 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1144.33300 1144.33300 1144.33300 Ewald -5258.87768 -7697.65060 -8046.69186 0.00000 0.00000 147.50665 Hartree 5685.51336 4116.52129 4223.59555 -0.00003 -0.00006 128.23656 E(xc) -2507.47136 -2511.60981 -2513.91010 0.00018 0.00001 0.42521 Local -8587.53852 -4807.53887 -4652.51433 0.00181 0.00011 -276.21111 n-local -688.39378 -697.44656 -699.26515 -0.01213 -0.00079 -0.38557 augment 150.77340 164.90565 168.77144 -0.00093 0.00001 0.69408 Kinetic 10073.17819 10301.82810 10380.41077 0.06653 0.00641 1.76989 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.23700 -13.85760 -14.10175 -0.00000 0.00000 0.05937 ------------------------------------------------------------------------------------- Total -1.72039 -0.51538 -9.37244 0.00000 0.00000 2.09508 in kB -1.82669 -0.54723 -9.95155 0.00000 0.00000 2.22453 external pressure = -4.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1508.94 direct lattice vectors reciprocal lattice vectors 19.635716492 0.000000000 0.049136524 0.050917077 -0.061616304 0.004206690 9.817858246 8.114735320 0.024568262 0.000000000 0.123232608 0.000000000 -0.782237923 0.000000000 9.468078173 -0.000264245 0.000000000 0.105596223 length of vectors 19.635777972 12.737341695 9.500336860 0.080042576 0.123232608 0.105596554 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.146E+03 0.172E-05 0.525E+02 0.145E+03 -.132E-10 -.528E+02 0.118E+01 0.000E+00 0.322E+00 0.104E-01 0.828E-07 -.384E-02 0.146E+03 -.172E-05 -.525E+02 -.145E+03 0.131E-10 0.528E+02 -.118E+01 0.000E+00 -.322E+00 -.104E-01 -.828E-07 0.384E-02 -.155E+03 -.290E-05 0.547E+02 0.154E+03 0.107E-10 -.548E+02 0.109E+01 0.000E+00 0.495E-01 -.261E-04 -.909E-07 -.335E-02 0.155E+03 0.290E-05 -.547E+02 -.154E+03 -.106E-10 0.548E+02 -.109E+01 0.000E+00 -.495E-01 0.261E-04 0.909E-07 0.335E-02 -.419E+02 -.886E+02 -.525E+02 0.413E+02 0.876E+02 0.529E+02 0.594E+00 0.968E+00 -.398E+00 0.798E-03 -.503E-02 0.333E-02 0.419E+02 -.886E+02 0.525E+02 -.413E+02 0.876E+02 -.529E+02 -.594E+00 0.968E+00 0.398E+00 -.798E-03 -.503E-02 -.333E-02 0.419E+02 0.886E+02 0.525E+02 -.413E+02 -.876E+02 -.529E+02 -.594E+00 -.968E+00 0.398E+00 -.798E-03 0.503E-02 -.333E-02 -.419E+02 0.886E+02 -.525E+02 0.413E+02 -.876E+02 0.529E+02 0.594E+00 -.968E+00 -.398E+00 0.798E-03 0.503E-02 0.333E-02 0.677E-13 -.304E-13 -.292E-11 -.190E-13 -.177E-13 0.677E-14 0.486E-23 0.000E+00 0.000E+00 -.340E-12 -.865E-13 0.573E-12 0.446E-13 -.228E-15 -.958E-14 0.137E-13 0.151E-13 -.541E-14 -.103E-24 0.000E+00 0.000E+00 0.162E-12 0.264E-12 -.797E-12 -.506E-13 -.197E-13 -.270E-13 -.952E-14 -.298E-13 0.110E-13 0.000E+00 0.000E+00 0.000E+00 0.344E-13 0.114E-12 0.819E-12 -.803E-12 -.667E-14 0.219E-11 0.641E-14 0.175E-13 0.873E-14 0.176E-23 0.000E+00 0.165E-23 0.406E-12 0.115E-12 -.176E-12 0.662E+00 0.317E+01 -.427E+01 -.656E+00 -.280E+01 0.382E+01 -.305E-01 -.440E+00 0.449E+00 -.899E-04 -.984E-03 -.561E-03 -.662E+00 0.317E+01 0.427E+01 0.656E+00 -.280E+01 -.382E+01 0.305E-01 -.440E+00 -.449E+00 0.899E-04 -.984E-03 0.561E-03 -.662E+00 -.317E+01 0.427E+01 0.656E+00 0.280E+01 -.382E+01 0.305E-01 0.440E+00 -.449E+00 0.899E-04 0.984E-03 0.561E-03 0.662E+00 -.317E+01 -.427E+01 -.656E+00 0.280E+01 0.382E+01 -.305E-01 0.440E+00 0.449E+00 -.899E-04 0.984E-03 -.561E-03 -.463E+02 0.184E+01 0.162E+01 0.454E+02 -.317E+01 -.193E+01 0.990E+00 0.644E+00 0.178E+00 0.163E-02 -.102E-01 -.114E-02 0.463E+02 0.184E+01 -.162E+01 -.454E+02 -.317E+01 0.193E+01 -.990E+00 0.644E+00 -.178E+00 -.163E-02 -.102E-01 0.114E-02 0.463E+02 -.184E+01 -.162E+01 -.454E+02 0.317E+01 0.193E+01 -.990E+00 -.644E+00 -.178E+00 -.163E-02 0.102E-01 0.114E-02 -.463E+02 -.184E+01 0.162E+01 0.454E+02 0.317E+01 -.193E+01 0.990E+00 -.644E+00 0.178E+00 0.163E-02 0.102E-01 -.114E-02 0.533E+02 0.192E+01 0.759E+01 -.555E+02 -.102E+01 -.682E+01 0.217E+01 -.440E+00 -.799E+00 0.100E-02 0.383E-02 0.142E-02 -.533E+02 0.192E+01 -.759E+01 0.555E+02 -.102E+01 0.682E+01 -.217E+01 -.440E+00 0.799E+00 -.100E-02 0.383E-02 -.141E-02 -.533E+02 -.192E+01 -.759E+01 0.555E+02 0.102E+01 0.682E+01 -.217E+01 0.440E+00 0.799E+00 -.100E-02 -.383E-02 -.142E-02 0.533E+02 -.192E+01 0.759E+01 -.555E+02 0.102E+01 -.682E+01 0.217E+01 0.440E+00 -.799E+00 0.100E-02 -.383E-02 0.141E-02 0.922E+01 -.394E-05 -.574E+02 -.948E+01 0.848E-11 0.576E+02 0.211E+00 0.136E-19 -.218E+00 -.533E-04 -.107E-06 -.754E-03 -.922E+01 0.394E-05 0.574E+02 0.948E+01 -.846E-11 -.576E+02 -.211E+00 -.136E-19 0.218E+00 0.533E-04 0.107E-06 0.754E-03 -.167E+01 0.274E-05 0.832E+02 0.171E+01 0.247E-11 -.836E+02 -.144E+00 0.000E+00 0.418E+00 0.154E-02 -.110E-06 0.286E-02 0.167E+01 -.274E-05 -.832E+02 -.171E+01 -.247E-11 0.836E+02 0.144E+00 0.000E+00 -.418E+00 -.154E-02 0.110E-06 -.286E-02 0.888E+01 -.797E+02 0.249E+02 -.897E+01 0.798E+02 -.253E+02 0.453E-01 -.790E-02 0.400E+00 0.411E-02 -.274E-02 -.233E-02 -.888E+01 -.797E+02 -.249E+02 0.897E+01 0.798E+02 0.253E+02 -.453E-01 -.790E-02 -.400E+00 -.410E-02 -.274E-02 0.233E-02 -.888E+01 0.797E+02 -.249E+02 0.897E+01 -.798E+02 0.253E+02 -.453E-01 0.790E-02 -.400E+00 -.411E-02 0.274E-02 0.233E-02 0.888E+01 0.797E+02 0.249E+02 -.897E+01 -.798E+02 -.253E+02 0.453E-01 0.790E-02 0.400E+00 0.410E-02 0.274E-02 -.233E-02 0.103E+02 -.179E+03 0.117E+03 -.200E+02 0.212E+03 -.138E+03 0.100E+02 -.334E+02 0.222E+02 0.383E-02 -.892E-02 0.763E-02 -.103E+02 -.179E+03 -.117E+03 0.200E+02 0.212E+03 0.138E+03 -.100E+02 -.334E+02 -.222E+02 -.383E-02 -.892E-02 -.763E-02 -.103E+02 0.179E+03 -.117E+03 0.200E+02 -.212E+03 0.138E+03 -.100E+02 0.334E+02 -.222E+02 -.383E-02 0.892E-02 -.763E-02 0.103E+02 0.179E+03 0.117E+03 -.200E+02 -.212E+03 -.138E+03 0.100E+02 0.334E+02 0.222E+02 0.383E-02 0.892E-02 0.763E-02 0.820E+01 0.185E+03 0.122E+03 -.168E+02 -.218E+03 -.146E+03 0.892E+01 0.330E+02 0.247E+02 0.394E-02 0.505E-02 0.936E-02 -.820E+01 0.185E+03 -.122E+03 0.168E+02 -.218E+03 0.146E+03 -.892E+01 0.330E+02 -.247E+02 -.394E-02 0.505E-02 -.936E-02 -.820E+01 -.185E+03 -.122E+03 0.168E+02 0.218E+03 0.146E+03 -.892E+01 -.330E+02 -.247E+02 -.394E-02 -.505E-02 -.936E-02 0.820E+01 -.185E+03 0.122E+03 -.168E+02 0.218E+03 -.146E+03 0.892E+01 -.330E+02 0.247E+02 0.394E-02 -.505E-02 0.936E-02 0.288E+02 0.290E+02 -.207E+03 -.400E+02 -.350E+02 0.246E+03 0.115E+02 0.622E+01 -.391E+02 0.563E-02 -.712E-02 -.386E-02 -.288E+02 0.290E+02 0.207E+03 0.400E+02 -.350E+02 -.246E+03 -.115E+02 0.622E+01 0.391E+02 -.563E-02 -.712E-02 0.386E-02 -.288E+02 -.290E+02 0.207E+03 0.400E+02 0.350E+02 -.246E+03 -.115E+02 -.622E+01 0.391E+02 -.563E-02 0.712E-02 0.386E-02 0.288E+02 -.290E+02 -.207E+03 -.400E+02 0.350E+02 0.246E+03 0.115E+02 -.622E+01 -.391E+02 0.563E-02 0.712E-02 -.386E-02 -.367E+01 -.200E+03 0.830E+02 -.405E+01 0.236E+03 -.980E+02 0.782E+01 -.361E+02 0.151E+02 0.500E-02 -.963E-02 -.217E-02 0.367E+01 -.200E+03 -.830E+02 0.405E+01 0.236E+03 0.980E+02 -.782E+01 -.361E+02 -.151E+02 -.500E-02 -.963E-02 0.217E-02 0.367E+01 0.200E+03 -.830E+02 0.405E+01 -.236E+03 0.980E+02 -.782E+01 0.361E+02 -.151E+02 -.500E-02 0.963E-02 0.217E-02 -.367E+01 0.200E+03 0.830E+02 -.405E+01 -.236E+03 -.980E+02 0.782E+01 0.361E+02 0.151E+02 0.500E-02 0.963E-02 -.217E-02 0.397E+01 0.190E+03 0.987E+02 -.131E+02 -.223E+03 -.115E+03 0.932E+01 0.341E+02 0.166E+02 0.260E-02 0.569E-02 -.184E-02 -.397E+01 0.190E+03 -.987E+02 0.131E+02 -.223E+03 0.115E+03 -.932E+01 0.341E+02 -.166E+02 -.260E-02 0.569E-02 0.184E-02 -.397E+01 -.190E+03 -.987E+02 0.131E+02 0.223E+03 0.115E+03 -.932E+01 -.341E+02 -.166E+02 -.260E-02 -.569E-02 0.184E-02 0.397E+01 -.190E+03 0.987E+02 -.131E+02 0.223E+03 -.115E+03 0.932E+01 -.341E+02 0.166E+02 0.260E-02 -.569E-02 -.184E-02 0.159E+02 -.171E+02 -.212E+03 -.269E+02 0.214E+02 0.248E+03 0.113E+02 -.448E+01 -.368E+02 0.280E-02 0.237E-03 -.877E-02 -.159E+02 -.171E+02 0.212E+03 0.269E+02 0.214E+02 -.248E+03 -.113E+02 -.448E+01 0.368E+02 -.280E-02 0.238E-03 0.877E-02 -.159E+02 0.171E+02 0.212E+03 0.269E+02 -.214E+02 -.248E+03 -.113E+02 0.448E+01 0.368E+02 -.280E-02 -.237E-03 0.877E-02 0.159E+02 0.171E+02 -.212E+03 -.269E+02 -.214E+02 0.248E+03 0.113E+02 0.448E+01 -.368E+02 0.280E-02 -.238E-03 -.877E-02 -.241E+03 -.456E+02 -.102E+02 0.281E+03 0.513E+02 0.138E+02 -.398E+02 -.555E+01 -.368E+01 -.122E-02 -.677E-02 0.167E-03 0.241E+03 -.456E+02 0.102E+02 -.281E+03 0.513E+02 -.138E+02 0.398E+02 -.555E+01 0.368E+01 0.122E-02 -.677E-02 -.167E-03 0.241E+03 0.456E+02 0.102E+02 -.281E+03 -.513E+02 -.138E+02 0.398E+02 0.555E+01 0.368E+01 0.122E-02 0.677E-02 -.167E-03 -.241E+03 0.456E+02 -.102E+02 0.281E+03 -.513E+02 0.138E+02 -.398E+02 0.555E+01 -.368E+01 -.122E-02 0.677E-02 0.167E-03 -.273E+03 0.177E+02 -.705E+01 0.319E+03 -.181E+02 0.891E+01 -.462E+02 0.340E+00 -.192E+01 -.366E-02 0.276E-02 -.144E-02 0.273E+03 0.177E+02 0.705E+01 -.319E+03 -.181E+02 -.891E+01 0.462E+02 0.340E+00 0.192E+01 0.366E-02 0.276E-02 0.144E-02 0.273E+03 -.177E+02 0.705E+01 -.319E+03 0.181E+02 -.891E+01 0.462E+02 -.340E+00 0.192E+01 0.366E-02 -.276E-02 0.144E-02 -.273E+03 -.177E+02 -.705E+01 0.319E+03 0.181E+02 0.891E+01 -.462E+02 -.340E+00 -.192E+01 -.366E-02 -.276E-02 -.144E-02 -.254E+02 0.305E-05 -.103E+03 0.122E+02 -.115E-11 0.676E+02 0.128E+02 -.136E-19 0.352E+02 -.115E-01 0.357E-06 0.603E-02 0.254E+02 -.305E-05 0.103E+03 -.122E+02 0.124E-11 -.676E+02 -.128E+02 0.136E-19 -.352E+02 0.115E-01 -.357E-06 -.603E-02 0.219E+02 0.489E-05 -.770E+02 -.303E+02 -.554E-12 0.412E+02 0.832E+01 -.136E-19 0.359E+02 -.160E-01 0.347E-06 0.884E-02 -.219E+02 -.489E-05 0.770E+02 0.303E+02 0.491E-12 -.412E+02 -.832E+01 0.136E-19 -.359E+02 0.160E-01 -.347E-06 -.884E-02 0.226E+02 0.537E+02 0.539E+01 -.257E+02 -.197E+02 -.155E+02 0.311E+01 -.339E+02 0.101E+02 -.263E-02 0.180E-02 -.313E-02 -.226E+02 0.537E+02 -.539E+01 0.257E+02 -.197E+02 0.155E+02 -.311E+01 -.339E+02 -.101E+02 0.263E-02 0.180E-02 0.313E-02 -.226E+02 -.537E+02 -.539E+01 0.257E+02 0.197E+02 0.155E+02 -.311E+01 0.339E+02 -.101E+02 0.263E-02 -.180E-02 0.313E-02 0.226E+02 -.537E+02 0.539E+01 -.257E+02 0.197E+02 -.155E+02 0.311E+01 0.339E+02 0.101E+02 -.263E-02 -.180E-02 -.313E-02 -.123E+02 -.886E+02 0.937E+02 -.538E+01 0.609E+02 -.116E+03 0.173E+02 0.277E+02 0.228E+02 -.896E-02 0.626E-02 -.156E-02 0.123E+02 -.886E+02 -.937E+02 0.538E+01 0.609E+02 0.116E+03 -.173E+02 0.277E+02 -.228E+02 0.896E-02 0.626E-02 0.156E-02 0.123E+02 0.886E+02 -.937E+02 0.538E+01 -.609E+02 0.116E+03 -.173E+02 -.277E+02 -.228E+02 0.896E-02 -.626E-02 0.156E-02 -.123E+02 0.886E+02 0.937E+02 -.538E+01 -.609E+02 -.116E+03 0.173E+02 -.277E+02 0.228E+02 -.896E-02 -.626E-02 -.156E-02 -.218E+02 0.626E+02 0.109E+03 0.128E+02 -.273E+02 -.131E+03 0.881E+01 -.348E+02 0.219E+02 -.614E-02 -.461E-02 -.198E-02 0.218E+02 0.626E+02 -.109E+03 -.128E+02 -.273E+02 0.131E+03 -.881E+01 -.348E+02 -.219E+02 0.614E-02 -.461E-02 0.198E-02 0.218E+02 -.626E+02 -.109E+03 -.128E+02 0.273E+02 0.131E+03 -.881E+01 0.348E+02 -.219E+02 0.614E-02 0.461E-02 0.198E-02 -.218E+02 -.626E+02 0.109E+03 0.128E+02 0.273E+02 -.131E+03 0.881E+01 0.348E+02 0.219E+02 -.614E-02 0.461E-02 -.198E-02 -.189E+02 0.471E+02 -.338E+02 0.404E+02 -.274E+02 0.495E+02 -.213E+02 -.196E+02 -.156E+02 0.459E-03 0.119E-02 0.175E-02 0.189E+02 0.471E+02 0.338E+02 -.404E+02 -.274E+02 -.495E+02 0.213E+02 -.196E+02 0.156E+02 -.459E-03 0.119E-02 -.175E-02 0.189E+02 -.471E+02 0.338E+02 -.404E+02 0.274E+02 -.495E+02 0.213E+02 0.196E+02 0.156E+02 -.459E-03 -.119E-02 -.175E-02 -.189E+02 -.471E+02 -.338E+02 0.404E+02 0.274E+02 0.495E+02 -.213E+02 0.196E+02 -.156E+02 0.459E-03 -.119E-02 0.175E-02 0.853E+01 -.499E-05 -.500E+02 -.370E+02 -.521E-11 0.290E+02 0.284E+02 0.000E+00 0.209E+02 0.643E-02 -.270E-07 0.118E-01 -.853E+01 0.499E-05 0.500E+02 0.370E+02 0.521E-11 -.290E+02 -.284E+02 0.000E+00 -.209E+02 -.643E-02 0.270E-07 -.118E-01 -.798E+02 0.383E-05 -.363E+02 0.885E+02 -.343E-13 0.379E+02 -.820E+01 0.000E+00 -.124E+01 0.320E-03 0.589E-07 0.359E-03 0.798E+02 -.383E-05 0.363E+02 -.885E+02 0.319E-13 -.379E+02 0.820E+01 0.000E+00 0.124E+01 -.320E-03 -.589E-07 -.359E-03 0.349E+02 -.111E-05 -.855E+02 -.392E+02 -.592E-12 0.926E+02 0.460E+01 0.000E+00 -.696E+01 -.889E-03 0.492E-07 0.309E-03 -.349E+02 0.111E-05 0.855E+02 0.392E+02 0.602E-12 -.926E+02 -.460E+01 0.000E+00 0.696E+01 0.889E-03 -.492E-07 -.309E-03 -.562E+02 0.600E-05 -.280E+02 0.636E+02 -.552E-12 0.304E+02 -.699E+01 0.000E+00 -.193E+01 0.192E-02 0.107E-06 0.205E-02 0.562E+02 -.600E-05 0.280E+02 -.636E+02 0.539E-12 -.304E+02 0.699E+01 0.000E+00 0.193E+01 -.192E-02 -.107E-06 -.205E-02 0.464E+02 0.212E-06 -.851E+02 -.509E+02 -.338E-12 0.918E+02 0.449E+01 -.169E-20 -.689E+01 -.987E-03 -.691E-08 0.194E-02 -.464E+02 -.212E-06 0.851E+02 0.509E+02 0.327E-12 -.918E+02 -.449E+01 0.169E-20 0.689E+01 0.987E-03 0.691E-08 -.194E-02 -.386E+02 0.319E+02 -.458E+02 0.435E+02 -.343E+02 0.509E+02 -.472E+01 0.237E+01 -.498E+01 -.423E-05 -.649E-04 0.501E-03 0.386E+02 0.319E+02 0.458E+02 -.435E+02 -.343E+02 -.509E+02 0.472E+01 0.237E+01 0.498E+01 0.422E-05 -.649E-04 -.501E-03 0.386E+02 -.319E+02 0.458E+02 -.435E+02 0.343E+02 -.509E+02 0.472E+01 -.237E+01 0.498E+01 0.423E-05 0.649E-04 -.501E-03 -.386E+02 -.319E+02 -.458E+02 0.435E+02 0.343E+02 0.509E+02 -.472E+01 -.237E+01 -.498E+01 -.422E-05 0.649E-04 0.501E-03 0.452E+02 0.651E+02 0.190E+02 -.500E+02 -.713E+02 -.208E+02 0.479E+01 0.610E+01 0.170E+01 -.380E-03 -.264E-03 0.571E-04 -.452E+02 0.651E+02 -.190E+02 0.500E+02 -.713E+02 0.208E+02 -.479E+01 0.610E+01 -.170E+01 0.380E-03 -.264E-03 -.571E-04 -.452E+02 -.651E+02 -.190E+02 0.500E+02 0.713E+02 0.208E+02 -.479E+01 -.610E+01 -.170E+01 0.380E-03 0.264E-03 -.571E-04 0.452E+02 -.651E+02 0.190E+02 -.500E+02 0.713E+02 -.208E+02 0.479E+01 -.610E+01 0.170E+01 -.380E-03 0.264E-03 0.571E-04 -.728E+02 -.293E+02 0.144E+02 0.809E+02 0.305E+02 -.149E+02 -.776E+01 -.104E+01 0.548E+00 0.347E-03 -.557E-03 -.562E-03 0.728E+02 -.293E+02 -.144E+02 -.809E+02 0.305E+02 0.149E+02 0.776E+01 -.104E+01 -.548E+00 -.347E-03 -.557E-03 0.562E-03 0.728E+02 0.293E+02 -.144E+02 -.809E+02 -.305E+02 0.149E+02 0.776E+01 0.104E+01 -.548E+00 -.347E-03 0.557E-03 0.562E-03 -.728E+02 0.293E+02 0.144E+02 0.809E+02 -.305E+02 -.149E+02 -.776E+01 0.104E+01 0.548E+00 0.347E-03 0.557E-03 -.562E-03 0.244E+02 -.576E+02 -.114E+02 -.279E+02 0.630E+02 0.158E+02 0.371E+01 -.582E+01 -.410E+01 0.347E-03 -.195E-02 -.177E-02 -.244E+02 -.576E+02 0.114E+02 0.279E+02 0.630E+02 -.158E+02 -.371E+01 -.582E+01 0.410E+01 -.347E-03 -.195E-02 0.177E-02 -.244E+02 0.576E+02 0.114E+02 0.279E+02 -.630E+02 -.158E+02 -.371E+01 0.582E+01 0.410E+01 -.347E-03 0.195E-02 0.177E-02 0.244E+02 0.576E+02 -.114E+02 -.279E+02 -.630E+02 0.158E+02 0.371E+01 0.582E+01 -.410E+01 0.347E-03 0.195E-02 -.177E-02 -.721E+02 0.437E+02 0.152E+02 0.800E+02 -.476E+02 -.154E+02 -.748E+01 0.370E+01 0.126E+00 0.529E-03 -.539E-03 0.258E-04 0.721E+02 0.437E+02 -.152E+02 -.800E+02 -.476E+02 0.154E+02 0.748E+01 0.370E+01 -.126E+00 -.528E-03 -.538E-03 -.258E-04 0.721E+02 -.437E+02 -.152E+02 -.800E+02 0.476E+02 0.154E+02 0.748E+01 -.370E+01 -.126E+00 -.529E-03 0.539E-03 -.258E-04 -.721E+02 -.437E+02 0.152E+02 0.800E+02 0.476E+02 -.154E+02 -.748E+01 -.370E+01 0.126E+00 0.528E-03 0.538E-03 0.258E-04 0.437E+02 0.508E+02 -.533E+01 -.493E+02 -.556E+02 0.942E+01 0.542E+01 0.508E+01 -.374E+01 0.393E-03 0.170E-03 -.383E-03 -.437E+02 0.508E+02 0.533E+01 0.493E+02 -.556E+02 -.942E+01 -.542E+01 0.508E+01 0.374E+01 -.393E-03 0.170E-03 0.383E-03 -.437E+02 -.508E+02 0.533E+01 0.493E+02 0.556E+02 -.942E+01 -.542E+01 -.508E+01 0.374E+01 -.393E-03 -.170E-03 0.383E-03 0.437E+02 -.508E+02 -.533E+01 -.493E+02 0.556E+02 0.942E+01 0.542E+01 -.508E+01 -.374E+01 0.393E-03 -.170E-03 -.383E-03 -.297E+01 0.817E+02 0.927E+00 0.363E+01 -.895E+02 -.201E+01 -.720E+00 0.774E+01 0.108E+01 0.195E-04 0.730E-03 0.153E-03 0.297E+01 0.817E+02 -.927E+00 -.363E+01 -.895E+02 0.201E+01 0.720E+00 0.774E+01 -.108E+01 -.195E-04 0.730E-03 -.153E-03 0.297E+01 -.817E+02 -.927E+00 -.363E+01 0.895E+02 0.201E+01 0.720E+00 -.774E+01 -.108E+01 -.195E-04 -.730E-03 -.153E-03 -.297E+01 -.817E+02 0.927E+00 0.363E+01 0.895E+02 -.201E+01 -.720E+00 -.774E+01 0.108E+01 0.195E-04 -.730E-03 0.153E-03 0.447E+02 -.158E+02 0.230E+02 -.517E+02 0.182E+02 -.269E+02 0.678E+01 -.250E+01 0.383E+01 0.213E-03 0.220E-03 -.212E-05 -.447E+02 -.158E+02 -.230E+02 0.517E+02 0.182E+02 0.269E+02 -.678E+01 -.250E+01 -.383E+01 -.213E-03 0.220E-03 0.210E-05 -.447E+02 0.158E+02 -.230E+02 0.517E+02 -.182E+02 0.269E+02 -.678E+01 0.250E+01 -.383E+01 -.213E-03 -.220E-03 0.212E-05 0.447E+02 0.158E+02 0.230E+02 -.517E+02 -.182E+02 -.269E+02 0.678E+01 0.250E+01 0.383E+01 0.213E-03 -.220E-03 -.210E-05 -.623E+02 -.536E-05 0.193E+02 0.694E+02 -.132E-11 -.220E+02 -.708E+01 0.000E+00 0.279E+01 0.596E-03 0.115E-07 0.836E-03 0.623E+02 0.536E-05 -.193E+02 -.694E+02 0.131E-11 0.220E+02 0.708E+01 0.000E+00 -.279E+01 -.596E-03 -.115E-07 -.836E-03 0.596E+01 0.225E-06 -.795E+02 -.592E+01 -.128E-12 0.876E+02 0.791E-01 0.169E-20 -.807E+01 0.539E-03 0.392E-07 0.493E-03 -.596E+01 -.225E-06 0.795E+02 0.592E+01 0.117E-12 -.876E+02 -.791E-01 -.169E-20 0.807E+01 -.539E-03 -.392E-07 -.493E-03 ----------------------------------------------------------------------------------------------- -.176E-09 -.895E-10 0.347E-09 -.160E-13 0.110E-12 -.412E-12 -.266E-14 0.222E-14 0.107E-13 0.424E-11 0.294E-11 -.153E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25570 -0.00000 4.00509 0.158958 0.000000 0.001437 5.59778 -0.00000 5.51212 -0.158958 0.000000 -0.001437 3.05543 -0.00000 8.90409 0.086887 0.000000 -0.026839 15.79805 -0.00000 0.61313 -0.086887 0.000000 0.026839 22.79569 4.97301 8.07789 0.017283 0.012638 -0.092401 15.69351 4.97301 1.48846 -0.017283 0.012638 0.092401 5.87565 3.14173 1.46389 -0.017283 -0.012638 0.092401 12.97783 3.14173 8.05332 0.017283 -0.012638 -0.092401 9.42674 -0.00000 4.75861 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.51781 4.05737 4.74632 0.000000 0.000000 0.000000 14.33567 4.05737 4.77089 0.000000 0.000000 0.000000 19.44418 4.03479 2.39614 -0.015045 -0.066322 -0.003656 19.04501 4.03479 7.17021 0.015045 -0.066322 0.003656 9.22715 4.07995 7.14564 0.015045 0.066322 0.003656 9.62633 4.07995 2.37157 -0.015045 0.066322 -0.003656 21.13489 5.37704 4.94636 -0.019872 -0.703738 -0.145097 17.35431 5.37704 4.61999 0.019872 -0.703738 0.145097 7.53645 2.73770 4.59543 0.019872 0.703738 0.145097 11.31703 2.73770 4.92179 -0.019872 0.703738 -0.145097 16.92999 2.71684 9.38730 0.049348 0.460657 -0.036694 21.55920 2.71684 0.17905 -0.049348 0.460657 0.036694 11.74135 5.39790 0.15448 -0.049348 -0.460657 0.036694 7.11213 5.39790 9.36274 0.049348 -0.460657 -0.036694 3.95186 -0.00000 2.60303 -0.041409 0.000000 0.025283 14.90162 -0.00000 6.91419 0.041409 0.000000 -0.025283 2.24766 -0.00000 5.90112 -0.108753 0.000000 -0.092177 16.60582 -0.00000 3.61610 0.108753 0.000000 0.092177 23.04169 6.32753 1.34538 -0.056012 0.046756 0.036222 15.44751 6.32753 8.22097 0.056012 0.046756 -0.036222 5.62965 1.78721 8.19640 0.056012 -0.046756 -0.036222 13.22383 1.78721 1.32082 -0.056012 -0.046756 0.036222 20.32039 3.78707 8.70898 0.301078 -0.584155 0.523184 18.16881 3.78707 0.85737 -0.301078 -0.584155 -0.523184 8.35095 4.32767 0.83280 -0.301078 0.584155 -0.523184 10.50253 4.32767 8.68441 0.301078 0.584155 0.523184 20.71074 4.34459 3.96088 0.322538 0.671646 0.644847 17.77845 4.34459 5.60547 -0.322538 0.671646 -0.644847 7.96059 3.77014 5.58090 -0.322538 -0.671646 -0.644847 10.89289 3.77014 3.93631 0.322538 -0.671646 0.644847 20.58920 5.06740 6.29967 0.172113 0.246163 -0.420124 17.89999 5.06740 3.26668 -0.172113 0.246163 0.420124 8.08213 3.04734 3.24211 -0.172113 -0.246163 0.420124 10.77135 3.04734 6.27510 0.172113 -0.246163 -0.420124 20.70515 6.73840 4.51680 0.032750 -0.098052 0.057840 17.78404 6.73840 5.04955 -0.032750 -0.098052 -0.057840 7.96618 1.37633 5.02498 -0.032750 0.098052 -0.057840 10.88730 1.37633 4.49224 0.032750 0.098052 0.057840 20.28390 1.38353 9.16928 0.110719 0.225555 0.094728 18.20530 1.38353 0.39708 -0.110719 0.225555 -0.094728 8.38744 6.73120 0.37251 -0.110719 -0.225555 -0.094728 10.46604 6.73120 9.14471 0.110719 -0.225555 0.094728 21.01267 2.99271 1.55875 0.241680 -0.210025 -0.424884 17.47653 2.99271 8.00760 -0.241680 -0.210025 0.424884 7.65867 5.12202 7.98303 -0.241680 0.210025 0.424884 11.19481 5.12202 1.53418 0.241680 0.210025 -0.424884 22.63206 5.40565 5.04119 -0.385496 0.152179 -0.027575 15.85713 5.40565 4.52517 0.385496 0.152179 0.027575 6.03927 2.70908 4.50060 0.385496 -0.152179 0.027575 12.81420 2.70908 5.01662 -0.385496 -0.152179 -0.027575 3.40275 2.69968 0.17929 -0.304244 -0.081696 -0.035001 15.45073 2.69968 9.33792 0.304244 -0.081696 0.035001 25.26859 5.41506 9.36249 0.304244 0.081696 0.035001 13.22061 5.41506 0.20386 -0.304244 0.081696 -0.035001 0.61043 -0.00000 2.05533 -0.394787 0.000000 -0.197990 18.24305 -0.00000 7.46189 0.394787 0.000000 0.197990 9.68791 -0.00000 6.87277 -0.167932 0.000000 0.078035 9.16557 -0.00000 2.64444 0.167932 0.000000 -0.078035 3.65669 2.79964 6.19437 -0.009710 0.088868 -0.004174 15.19679 2.79964 3.32284 0.009710 0.088868 0.004174 25.01465 5.31510 3.34741 0.009710 -0.088868 0.004174 13.47454 5.31510 6.21894 -0.009710 -0.088868 -0.004174 20.01897 5.79012 1.44110 -0.398129 -0.112777 0.139053 18.47022 5.79012 8.12525 0.398129 -0.112777 -0.139053 8.65236 2.32462 8.10068 0.398129 0.112777 -0.139053 10.20112 2.32462 1.41653 -0.398129 0.112777 0.139053 19.52826 2.19079 6.20770 -0.180678 0.569609 0.037560 18.96094 2.19079 3.35865 0.180678 0.569609 -0.037560 9.14308 5.92394 3.33408 0.180678 -0.569609 -0.037560 9.71040 5.92394 6.18313 -0.180678 -0.569609 0.037560 3.59326 3.02258 3.24826 0.185765 0.122604 0.080818 15.26022 3.02258 6.26896 -0.185765 0.122604 -0.080818 25.07808 5.09216 6.29353 -0.185765 -0.122604 -0.080818 13.41112 5.09216 3.27282 0.185765 -0.122604 0.080818 12.02038 -0.00000 7.98926 -0.105015 0.000000 -0.067399 6.83310 -0.00000 1.52795 0.105015 0.000000 0.067399 1.57145 -0.00000 2.23343 0.416496 0.000000 0.358737 17.28202 -0.00000 7.28378 -0.416496 0.000000 -0.358737 0.09535 -0.00000 2.88263 0.308326 0.000000 0.149184 18.75813 -0.00000 6.63459 -0.308326 0.000000 -0.149184 10.64548 -0.00000 7.16859 0.437753 0.000000 0.399929 8.20800 -0.00000 2.34862 -0.437753 0.000000 -0.399929 9.16549 -0.00000 7.69846 -0.009000 0.000000 -0.204842 9.68799 -0.00000 1.81876 0.009000 0.000000 0.204842 4.30069 2.45158 6.87640 0.115795 0.048691 0.088158 14.55279 2.45158 2.64081 -0.115795 0.048691 -0.088158 24.37065 5.66315 2.66538 -0.115795 -0.048691 -0.088158 14.11855 5.66315 6.90097 0.115795 -0.048691 0.088158 3.07428 2.03282 5.99266 -0.040308 -0.077472 -0.122305 15.77920 2.03282 3.52456 0.040308 -0.077472 0.122305 25.59706 6.08191 3.54912 0.040308 0.077472 0.122305 12.89214 6.08191 6.01723 -0.040308 0.077472 -0.122305 20.99045 5.94694 1.39497 0.277430 0.126131 0.079016 17.49874 5.94694 8.17138 -0.277430 0.126131 -0.079016 7.68089 2.16780 8.14681 -0.277430 -0.126131 -0.079016 11.17259 2.16780 1.37040 0.277430 -0.126131 0.079016 19.59897 6.52138 1.93863 0.222838 -0.434781 0.269416 18.89022 6.52138 7.62772 -0.222838 -0.434781 -0.269416 9.07236 1.59336 7.60315 -0.222838 0.434781 -0.269416 9.78111 1.59336 1.91406 0.222838 0.434781 0.269416 20.39232 1.74485 6.21097 0.393779 -0.188380 -0.015172 18.09687 1.74485 3.35538 -0.393779 -0.188380 0.015172 8.27902 6.36989 3.33081 -0.393779 0.188380 0.015172 10.57446 6.36989 6.18640 0.393779 0.188380 -0.015172 18.92158 1.56883 6.64179 -0.175487 0.297017 0.373190 19.56762 1.56883 2.92457 0.175487 0.297017 -0.373190 9.74976 6.54591 2.90000 0.175487 -0.297017 -0.373190 9.10372 6.54591 6.61722 -0.175487 -0.297017 0.373190 3.67271 2.05007 3.10466 -0.039221 -0.056455 -0.000718 15.18077 2.05007 6.41255 0.039221 -0.056455 0.000718 24.99863 6.06466 6.43712 0.039221 0.056455 0.000718 13.49057 6.06466 3.12923 -0.039221 0.056455 -0.000718 22.41279 3.30656 2.83257 -0.210561 -0.086296 -0.120758 16.07641 3.30656 6.73378 0.210561 -0.086296 0.120758 6.25855 4.80818 6.70921 0.210561 0.086296 0.120758 12.59493 4.80818 2.80800 -0.210561 0.086296 -0.120758 12.95230 -0.00000 7.65215 0.088058 0.000000 0.050247 5.90118 -0.00000 1.86506 -0.088058 0.000000 -0.050247 12.03464 -0.00000 8.97279 0.125233 0.000000 -0.072004 6.81884 -0.00000 0.54443 -0.125233 0.000000 0.072004 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.7240261167 eV energy without entropy= -686.7240261167 energy(sigma->0) = -686.72402612 d Force = 0.4023345E-01[-0.307E-03, 0.808E-01] d Energy = 0.4231149E-01-0.208E-02 d Force =-0.1470494E+02[-0.148E+02,-0.146E+02] d Ewald =-0.9875017E+01-0.483E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1368622E+00 (-0.8163372E+01) number of electron 559.9999966 magnetization augmentation part 35.0940395 magnetization free energy = -0.674722379762E+03 energy without entropy= -0.674722379762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1247282E+00 (-0.1976454E+00) number of electron 559.9999966 magnetization augmentation part 35.1346755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1875 1.1875 free energy = -0.674847107966E+03 energy without entropy= -0.674847107966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2536361E-01 (-0.7271720E-02) number of electron 559.9999966 magnetization augmentation part 35.1542657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5929 1.0445 2.1414 free energy = -0.674821744360E+03 energy without entropy= -0.674821744360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3944070E-02 (-0.3138698E-02) number of electron 559.9999966 magnetization augmentation part 35.1504168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 2.3309 1.0397 1.0397 free energy = -0.674817800290E+03 energy without entropy= -0.674817800290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2969027E-03 (-0.5423353E-03) number of electron 559.9999966 magnetization augmentation part 35.1444971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3623 2.3748 1.1332 1.1332 0.8079 free energy = -0.674817503387E+03 energy without entropy= -0.674817503387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.5193077E-05 (-0.9077807E-04) number of electron 559.9999966 magnetization augmentation part 35.1430675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4112 2.3536 1.5497 1.0166 1.0680 1.0680 free energy = -0.674817498194E+03 energy without entropy= -0.674817498194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.4661171E-04 (-0.1985918E-04) number of electron 559.9999966 magnetization augmentation part 35.1425489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 2.2295 2.2295 1.1446 0.9625 0.9784 0.9784 free energy = -0.674817451583E+03 energy without entropy= -0.674817451583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.7456525E-05 (-0.4140180E-05) number of electron 559.9999966 magnetization augmentation part 35.1425489 magnetization free energy = -0.674817444126E+03 energy without entropy= -0.674817444126E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1790 2 -35.1790 3 -34.8758 4 -34.8758 5 -34.8639 6 -34.8639 7 -34.8639 8 -34.8639 9 -39.1166 10 -39.1141 11 -38.8181 12 -38.8181 13 -38.6951 14 -38.6951 15 -38.6951 16 -38.6951 17 -94.8627 18 -94.8627 19 -94.8627 20 -94.8627 21 -94.6160 22 -94.6160 23 -94.6160 24 -94.6160 25 -93.7957 26 -93.7957 27 -93.5999 28 -93.5999 29 -93.2211 30 -93.2211 31 -93.2211 32 -93.2211 33 -74.2137 34 -74.2137 35 -74.2137 36 -74.2137 37 -74.4485 38 -74.4485 39 -74.4485 40 -74.4485 41 -74.4126 42 -74.4126 43 -74.4126 44 -74.4126 45 -74.3831 46 -74.3831 47 -74.3831 48 -74.3831 49 -74.2576 50 -74.2576 51 -74.2576 52 -74.2576 53 -74.3440 54 -74.3440 55 -74.3440 56 -74.3440 57 -74.3970 58 -74.3970 59 -74.3970 60 -74.3970 61 -73.9077 62 -73.9077 63 -73.9077 64 -73.9077 65 -76.4989 66 -76.4989 67 -75.8429 68 -75.8429 69 -75.0385 70 -75.0385 71 -75.0385 72 -75.0385 73 -74.7478 74 -74.7478 75 -74.7478 76 -74.7478 77 -75.0429 78 -75.0429 79 -75.0429 80 -75.0429 81 -75.0673 82 -75.0673 83 -75.0673 84 -75.0673 85 -75.3932 86 -75.3932 87 -39.6291 88 -39.6291 89 -40.6185 90 -40.6185 91 -38.4860 92 -38.4860 93 -40.1814 94 -40.1814 95 -38.2007 96 -38.2007 97 -38.2007 98 -38.2007 99 -38.5766 100 -38.5767 101 -38.5766 102 -38.5767 103 -38.0628 104 -38.0629 105 -38.0628 106 -38.0629 107 -38.8215 108 -38.8215 109 -38.8215 110 -38.8215 111 -38.5623 112 -38.5623 113 -38.5623 114 -38.5623 115 -38.9974 116 -38.9974 117 -38.9974 118 -38.9974 119 -38.5575 120 -38.5575 121 -38.5575 122 -38.5575 123 -38.3369 124 -38.3370 125 -38.3369 126 -38.3370 127 -38.8314 128 -38.8314 129 -38.9655 130 -38.9655 E-fermi : -0.1293 XC(G=0): -8.6024 alpha+bet : -7.8192 Fermi energy: -0.1292992167 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9045 2.00000 2 -27.9045 2.00000 3 -27.6195 2.00000 4 -27.6191 2.00000 5 -27.6007 2.00000 6 -27.6003 2.00000 7 -27.5934 2.00000 8 -27.5933 2.00000 9 -23.3330 2.00000 10 -23.3233 2.00000 11 -23.2674 2.00000 12 -23.2645 2.00000 13 -23.0543 2.00000 14 -23.0464 2.00000 15 -22.9930 2.00000 16 -22.9867 2.00000 17 -21.2891 2.00000 18 -21.2769 2.00000 19 -20.7084 2.00000 20 -20.6933 2.00000 21 -19.9560 2.00000 22 -19.9534 2.00000 23 -19.8040 2.00000 24 -19.8016 2.00000 25 -19.7765 2.00000 26 -19.7282 2.00000 27 -19.7193 2.00000 28 -19.7150 2.00000 29 -19.7137 2.00000 30 -19.6555 2.00000 31 -19.6081 2.00000 32 -19.6055 2.00000 33 -19.5827 2.00000 34 -19.5660 2.00000 35 -19.5603 2.00000 36 -19.5238 2.00000 37 -19.4834 2.00000 38 -19.4280 2.00000 39 -19.2200 2.00000 40 -19.2189 2.00000 41 -19.2127 2.00000 42 -19.2035 2.00000 43 -19.0685 2.00000 44 -19.0504 2.00000 45 -19.0424 2.00000 46 -19.0239 2.00000 47 -18.9496 2.00000 48 -18.9208 2.00000 49 -18.9165 2.00000 50 -18.9156 2.00000 51 -18.8999 2.00000 52 -18.8854 2.00000 53 -18.8818 2.00000 54 -18.8478 2.00000 55 -18.8303 2.00000 56 -18.8200 2.00000 57 -18.8180 2.00000 58 -18.7719 2.00000 59 -18.6842 2.00000 60 -18.6656 2.00000 61 -18.6267 2.00000 62 -18.6098 2.00000 63 -13.4040 2.00000 64 -13.4028 2.00000 65 -13.1709 2.00000 66 -13.1700 2.00000 67 -12.9610 2.00000 68 -12.9582 2.00000 69 -12.8295 2.00000 70 -12.8284 2.00000 71 -11.4303 2.00000 72 -11.4300 2.00000 73 -11.4072 2.00000 74 -11.4042 2.00000 75 -11.3903 2.00000 76 -11.3903 2.00000 77 -11.1986 2.00000 78 -11.1960 2.00000 79 -11.1606 2.00000 80 -11.1593 2.00000 81 -11.1566 2.00000 82 -11.1459 2.00000 83 -11.1420 2.00000 84 -11.1347 2.00000 85 -11.1277 2.00000 86 -11.1258 2.00000 87 -11.1040 2.00000 88 -11.1027 2.00000 89 -11.0984 2.00000 90 -11.0909 2.00000 91 -11.0909 2.00000 92 -11.0833 2.00000 93 -11.0685 2.00000 94 -11.0664 2.00000 95 -9.4378 2.00000 96 -9.2336 2.00000 97 -9.2056 2.00000 98 -9.0897 2.00000 99 -9.0762 2.00000 100 -9.0178 2.00000 101 -8.9886 2.00000 102 -8.7724 2.00000 103 -8.7530 2.00000 104 -8.6796 2.00000 105 -8.6319 2.00000 106 -8.5721 2.00000 107 -7.8393 2.00000 108 -7.8006 2.00000 109 -7.7891 2.00000 110 -7.7561 2.00000 111 -7.6533 2.00000 112 -7.6192 2.00000 113 -7.5619 2.00000 114 -7.5483 2.00000 115 -7.5170 2.00000 116 -7.5068 2.00000 117 -7.4739 2.00000 118 -7.4593 2.00000 119 -7.4432 2.00000 120 -7.3940 2.00000 121 -7.3735 2.00000 122 -7.3505 2.00000 123 -7.2711 2.00000 124 -7.2014 2.00000 125 -7.0185 2.00000 126 -7.0111 2.00000 127 -6.9287 2.00000 128 -6.9101 2.00000 129 -6.7356 2.00000 130 -6.7120 2.00000 131 -6.6314 2.00000 132 -6.6115 2.00000 133 -6.5748 2.00000 134 -6.5457 2.00000 135 -6.5447 2.00000 136 -6.3832 2.00000 137 -6.3198 2.00000 138 -6.2963 2.00000 139 -6.2189 2.00000 140 -6.2100 2.00000 141 -6.1653 2.00000 142 -6.1205 2.00000 143 -6.0812 2.00000 144 -6.0777 2.00000 145 -5.9722 2.00000 146 -5.9195 2.00000 147 -5.8854 2.00000 148 -5.8848 2.00000 149 -5.8797 2.00000 150 -5.8083 2.00000 151 -5.6965 2.00000 152 -5.6320 2.00000 153 -5.3032 2.00000 154 -5.2753 2.00000 155 -5.0123 2.00000 156 -4.9188 2.00000 157 -4.9000 2.00000 158 -4.6978 2.00000 159 -4.6598 2.00000 160 -4.6504 2.00000 161 -4.6290 2.00000 162 -4.5354 2.00000 163 -4.4493 2.00000 164 -4.4485 2.00000 165 -4.3113 2.00000 166 -4.3000 2.00000 167 -4.2835 2.00000 168 -4.1326 2.00000 169 -4.1040 2.00000 170 -4.0084 2.00000 171 -3.7002 2.00000 172 -3.6846 2.00000 173 -3.5756 2.00000 174 -3.5476 2.00000 175 -3.4970 2.00000 176 -3.4354 2.00000 177 -3.3952 2.00000 178 -3.3689 2.00000 179 -3.3129 2.00000 180 -3.2916 2.00000 181 -3.2573 2.00000 182 -3.2251 2.00000 183 -3.2046 2.00000 184 -3.1797 2.00000 185 -3.1181 2.00000 186 -3.0987 2.00000 187 -3.0925 2.00000 188 -3.0917 2.00000 189 -3.0612 2.00000 190 -3.0213 2.00000 191 -2.9834 2.00000 192 -2.9622 2.00000 193 -2.9493 2.00000 194 -2.9276 2.00000 195 -2.8669 2.00000 196 -2.8117 2.00000 197 -2.7922 2.00000 198 -2.7888 2.00000 199 -2.7721 2.00000 200 -2.7606 2.00000 201 -2.6837 2.00000 202 -2.6705 2.00000 203 -2.6112 2.00000 204 -2.5870 2.00000 205 -2.5398 2.00000 206 -2.5140 2.00000 207 -2.5059 2.00000 208 -2.4805 2.00000 209 -2.4552 2.00000 210 -2.4489 2.00000 211 -2.3826 2.00000 212 -2.3606 2.00000 213 -2.3306 2.00000 214 -2.3151 2.00000 215 -2.2944 2.00000 216 -2.2754 2.00000 217 -2.2418 2.00000 218 -2.2107 2.00000 219 -2.1987 2.00000 220 -2.1759 2.00000 221 -2.1685 2.00000 222 -2.1629 2.00000 223 -2.1333 2.00000 224 -2.1102 2.00000 225 -1.8240 2.00000 226 -1.8184 2.00000 227 -1.8147 2.00000 228 -1.7744 2.00000 229 -1.7006 2.00000 230 -1.6693 2.00000 231 -1.5903 2.00000 232 -1.5901 2.00000 233 -1.5801 2.00000 234 -1.5305 2.00000 235 -1.4734 2.00000 236 -1.4675 2.00000 237 -1.4479 2.00000 238 -1.4292 2.00000 239 -1.4069 2.00000 240 -1.3903 2.00000 241 -1.3778 2.00000 242 -1.3437 2.00000 243 -1.2969 2.00000 244 -1.2870 2.00000 245 -1.1739 2.00000 246 -1.1530 2.00000 247 -1.1419 2.00000 248 -1.1188 2.00000 249 -1.0698 2.00000 250 -1.0421 2.00000 251 -1.0309 2.00000 252 -1.0245 2.00000 253 -0.9871 2.00000 254 -0.9853 2.00000 255 -0.9716 2.00000 256 -0.9391 2.00000 257 -0.9331 2.00000 258 -0.9275 2.00000 259 -0.8797 2.00000 260 -0.8476 2.00000 261 -0.8418 2.00000 262 -0.8388 2.00000 263 -0.7972 2.00000 264 -0.7872 2.00000 265 -0.7725 2.00000 266 -0.7276 2.00000 267 -0.7112 2.00000 268 -0.6923 2.00000 269 -0.6915 2.00000 270 -0.6551 2.00000 271 -0.6532 2.00000 272 -0.6288 2.00000 273 -0.6149 2.00000 274 -0.6048 2.00000 275 -0.5090 2.00000 276 -0.4961 2.00000 277 -0.4910 2.00000 278 -0.4656 2.00000 279 -0.4352 2.00000 280 -0.3889 2.00000 281 4.2566 0.00000 282 4.8891 0.00000 283 5.5424 0.00000 284 5.8690 0.00000 285 5.8882 0.00000 286 6.1205 0.00000 287 6.4244 0.00000 288 6.4274 0.00000 289 6.4763 0.00000 290 6.5223 0.00000 291 6.9297 0.00000 292 7.0406 0.00000 293 7.0983 0.00000 294 7.1895 0.00000 295 7.2111 0.00000 296 7.3112 0.00000 297 7.3469 0.00000 298 7.3490 0.00000 299 7.3967 0.00000 300 7.5897 0.00000 301 7.6212 0.00000 302 7.6332 0.00000 303 7.6838 0.00000 304 7.6998 0.00000 305 7.7376 0.00000 306 7.8272 0.00000 307 7.8571 0.00000 308 7.8613 0.00000 309 7.8814 0.00000 310 7.8939 0.00000 311 7.9672 0.00000 312 8.0196 0.00000 313 8.0229 0.00000 314 8.0566 0.00000 315 8.1491 0.00000 316 8.1823 0.00000 317 8.2126 0.00000 318 8.2216 0.00000 319 8.2244 0.00000 320 8.2288 0.00000 321 8.2435 0.00000 322 8.2783 0.00000 323 8.3123 0.00000 324 8.3942 0.00000 325 8.4111 0.00000 326 8.4141 0.00000 327 8.4514 0.00000 328 8.4865 0.00000 329 8.5121 0.00000 330 8.5568 0.00000 331 8.6252 0.00000 332 8.6286 0.00000 333 8.7384 0.00000 334 8.7626 0.00000 335 8.7651 0.00000 336 8.7789 0.00000 337 8.8398 0.00000 338 8.8955 0.00000 339 8.9127 0.00000 340 8.9484 0.00000 341 8.9734 0.00000 342 8.9740 0.00000 343 9.0303 0.00000 344 9.0643 0.00000 345 9.0663 0.00000 346 9.1081 0.00000 347 9.1455 0.00000 348 9.1504 0.00000 349 9.1635 0.00000 350 9.2177 0.00000 351 9.2597 0.00000 352 9.2703 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9045 2.00000 2 -27.9045 2.00000 3 -27.6193 2.00000 4 -27.6193 2.00000 5 -27.6005 2.00000 6 -27.6005 2.00000 7 -27.5934 2.00000 8 -27.5934 2.00000 9 -23.3321 2.00000 10 -23.3242 2.00000 11 -23.2683 2.00000 12 -23.2635 2.00000 13 -23.0549 2.00000 14 -23.0458 2.00000 15 -22.9923 2.00000 16 -22.9873 2.00000 17 -21.2891 2.00000 18 -21.2770 2.00000 19 -20.7084 2.00000 20 -20.6933 2.00000 21 -19.9559 2.00000 22 -19.9536 2.00000 23 -19.8035 2.00000 24 -19.8025 2.00000 25 -19.7738 2.00000 26 -19.7345 2.00000 27 -19.7224 2.00000 28 -19.7195 2.00000 29 -19.6984 2.00000 30 -19.6602 2.00000 31 -19.6085 2.00000 32 -19.6070 2.00000 33 -19.5827 2.00000 34 -19.5621 2.00000 35 -19.5611 2.00000 36 -19.5233 2.00000 37 -19.4833 2.00000 38 -19.4289 2.00000 39 -19.2195 2.00000 40 -19.2165 2.00000 41 -19.2131 2.00000 42 -19.2064 2.00000 43 -19.0690 2.00000 44 -19.0491 2.00000 45 -19.0420 2.00000 46 -19.0247 2.00000 47 -18.9530 2.00000 48 -18.9221 2.00000 49 -18.9153 2.00000 50 -18.9150 2.00000 51 -18.8949 2.00000 52 -18.8843 2.00000 53 -18.8832 2.00000 54 -18.8476 2.00000 55 -18.8347 2.00000 56 -18.8196 2.00000 57 -18.8161 2.00000 58 -18.7717 2.00000 59 -18.6837 2.00000 60 -18.6658 2.00000 61 -18.6271 2.00000 62 -18.6097 2.00000 63 -13.4035 2.00000 64 -13.4033 2.00000 65 -13.1706 2.00000 66 -13.1702 2.00000 67 -12.9602 2.00000 68 -12.9591 2.00000 69 -12.8294 2.00000 70 -12.8283 2.00000 71 -11.4307 2.00000 72 -11.4298 2.00000 73 -11.4062 2.00000 74 -11.4051 2.00000 75 -11.3903 2.00000 76 -11.3902 2.00000 77 -11.1976 2.00000 78 -11.1975 2.00000 79 -11.1603 2.00000 80 -11.1602 2.00000 81 -11.1513 2.00000 82 -11.1511 2.00000 83 -11.1397 2.00000 84 -11.1387 2.00000 85 -11.1256 2.00000 86 -11.1247 2.00000 87 -11.1054 2.00000 88 -11.1052 2.00000 89 -11.0914 2.00000 90 -11.0911 2.00000 91 -11.0899 2.00000 92 -11.0897 2.00000 93 -11.0671 2.00000 94 -11.0669 2.00000 95 -9.4089 2.00000 96 -9.2987 2.00000 97 -9.1777 2.00000 98 -9.1239 2.00000 99 -9.0689 2.00000 100 -9.0315 2.00000 101 -8.8825 2.00000 102 -8.7788 2.00000 103 -8.7432 2.00000 104 -8.7424 2.00000 105 -8.6465 2.00000 106 -8.5590 2.00000 107 -7.8318 2.00000 108 -7.7993 2.00000 109 -7.7948 2.00000 110 -7.7591 2.00000 111 -7.6379 2.00000 112 -7.6258 2.00000 113 -7.5651 2.00000 114 -7.5445 2.00000 115 -7.5171 2.00000 116 -7.5022 2.00000 117 -7.4625 2.00000 118 -7.4619 2.00000 119 -7.4279 2.00000 120 -7.4189 2.00000 121 -7.3758 2.00000 122 -7.3507 2.00000 123 -7.2522 2.00000 124 -7.2117 2.00000 125 -7.0039 2.00000 126 -7.0024 2.00000 127 -6.9758 2.00000 128 -6.9571 2.00000 129 -6.7034 2.00000 130 -6.6948 2.00000 131 -6.6384 2.00000 132 -6.6223 2.00000 133 -6.5623 2.00000 134 -6.5511 2.00000 135 -6.4731 2.00000 136 -6.3844 2.00000 137 -6.3792 2.00000 138 -6.3089 2.00000 139 -6.2171 2.00000 140 -6.1919 2.00000 141 -6.1816 2.00000 142 -6.1215 2.00000 143 -6.0797 2.00000 144 -6.0761 2.00000 145 -5.9597 2.00000 146 -5.9298 2.00000 147 -5.8931 2.00000 148 -5.8790 2.00000 149 -5.8523 2.00000 150 -5.8228 2.00000 151 -5.6819 2.00000 152 -5.6459 2.00000 153 -5.2921 2.00000 154 -5.2916 2.00000 155 -4.9588 2.00000 156 -4.9489 2.00000 157 -4.8902 2.00000 158 -4.7554 2.00000 159 -4.6663 2.00000 160 -4.6293 2.00000 161 -4.6128 2.00000 162 -4.5267 2.00000 163 -4.4756 2.00000 164 -4.3868 2.00000 165 -4.3566 2.00000 166 -4.3197 2.00000 167 -4.2511 2.00000 168 -4.1500 2.00000 169 -4.1187 2.00000 170 -4.0133 2.00000 171 -3.6415 2.00000 172 -3.6397 2.00000 173 -3.6167 2.00000 174 -3.5953 2.00000 175 -3.4644 2.00000 176 -3.4520 2.00000 177 -3.4147 2.00000 178 -3.3831 2.00000 179 -3.3653 2.00000 180 -3.2952 2.00000 181 -3.2218 2.00000 182 -3.2185 2.00000 183 -3.1561 2.00000 184 -3.1555 2.00000 185 -3.1208 2.00000 186 -3.1141 2.00000 187 -3.1074 2.00000 188 -3.0845 2.00000 189 -3.0766 2.00000 190 -3.0438 2.00000 191 -2.9846 2.00000 192 -2.9605 2.00000 193 -2.9364 2.00000 194 -2.9211 2.00000 195 -2.8738 2.00000 196 -2.8442 2.00000 197 -2.8164 2.00000 198 -2.7921 2.00000 199 -2.7485 2.00000 200 -2.7484 2.00000 201 -2.6688 2.00000 202 -2.6572 2.00000 203 -2.6204 2.00000 204 -2.5710 2.00000 205 -2.5236 2.00000 206 -2.5014 2.00000 207 -2.4732 2.00000 208 -2.4609 2.00000 209 -2.4339 2.00000 210 -2.4212 2.00000 211 -2.4035 2.00000 212 -2.3767 2.00000 213 -2.3564 2.00000 214 -2.3276 2.00000 215 -2.2905 2.00000 216 -2.2842 2.00000 217 -2.2384 2.00000 218 -2.2149 2.00000 219 -2.1985 2.00000 220 -2.1877 2.00000 221 -2.1686 2.00000 222 -2.1629 2.00000 223 -2.1342 2.00000 224 -2.1249 2.00000 225 -1.8428 2.00000 226 -1.8214 2.00000 227 -1.7887 2.00000 228 -1.7860 2.00000 229 -1.6903 2.00000 230 -1.6879 2.00000 231 -1.5909 2.00000 232 -1.5827 2.00000 233 -1.5627 2.00000 234 -1.5619 2.00000 235 -1.4650 2.00000 236 -1.4561 2.00000 237 -1.4492 2.00000 238 -1.4472 2.00000 239 -1.3991 2.00000 240 -1.3947 2.00000 241 -1.3570 2.00000 242 -1.3473 2.00000 243 -1.2977 2.00000 244 -1.2897 2.00000 245 -1.2147 2.00000 246 -1.1580 2.00000 247 -1.1280 2.00000 248 -1.0921 2.00000 249 -1.0493 2.00000 250 -1.0430 2.00000 251 -1.0328 2.00000 252 -1.0159 2.00000 253 -0.9992 2.00000 254 -0.9893 2.00000 255 -0.9690 2.00000 256 -0.9620 2.00000 257 -0.9393 2.00000 258 -0.9161 2.00000 259 -0.8908 2.00000 260 -0.8584 2.00000 261 -0.8334 2.00000 262 -0.8167 2.00000 263 -0.8000 2.00000 264 -0.7979 2.00000 265 -0.7377 2.00000 266 -0.7232 2.00000 267 -0.7193 2.00000 268 -0.6874 2.00000 269 -0.6796 2.00000 270 -0.6776 2.00000 271 -0.6584 2.00000 272 -0.6244 2.00000 273 -0.6196 2.00000 274 -0.6104 2.00000 275 -0.5575 2.00000 276 -0.4881 2.00000 277 -0.4713 2.00000 278 -0.4515 2.00000 279 -0.4272 2.00000 280 -0.4066 2.00000 281 4.5645 0.00000 282 4.5814 0.00000 283 5.5858 0.00000 284 5.7790 0.00000 285 5.7808 0.00000 286 6.0682 0.00000 287 6.3610 0.00000 288 6.3847 0.00000 289 6.6786 0.00000 290 6.7086 0.00000 291 6.8700 0.00000 292 7.0358 0.00000 293 7.1650 0.00000 294 7.1809 0.00000 295 7.2577 0.00000 296 7.2973 0.00000 297 7.3773 0.00000 298 7.3799 0.00000 299 7.4668 0.00000 300 7.5462 0.00000 301 7.5837 0.00000 302 7.6251 0.00000 303 7.6287 0.00000 304 7.6861 0.00000 305 7.7808 0.00000 306 7.7863 0.00000 307 7.8295 0.00000 308 7.8353 0.00000 309 7.8742 0.00000 310 7.9092 0.00000 311 7.9423 0.00000 312 7.9869 0.00000 313 8.0229 0.00000 314 8.0953 0.00000 315 8.1042 0.00000 316 8.1407 0.00000 317 8.1808 0.00000 318 8.1850 0.00000 319 8.2365 0.00000 320 8.2576 0.00000 321 8.2730 0.00000 322 8.2979 0.00000 323 8.3527 0.00000 324 8.3670 0.00000 325 8.4258 0.00000 326 8.4343 0.00000 327 8.5166 0.00000 328 8.5174 0.00000 329 8.5529 0.00000 330 8.6121 0.00000 331 8.6274 0.00000 332 8.6721 0.00000 333 8.7187 0.00000 334 8.7319 0.00000 335 8.7712 0.00000 336 8.7901 0.00000 337 8.8104 0.00000 338 8.8260 0.00000 339 8.8737 0.00000 340 8.8836 0.00000 341 8.9258 0.00000 342 8.9347 0.00000 343 9.0346 0.00000 344 9.0396 0.00000 345 9.0768 0.00000 346 9.1321 0.00000 347 9.1693 0.00000 348 9.1908 0.00000 349 9.2190 0.00000 350 9.2398 0.00000 351 9.2476 0.00000 352 9.2692 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9045 2.00000 2 -27.9045 2.00000 3 -27.6195 2.00000 4 -27.6191 2.00000 5 -27.6007 2.00000 6 -27.6003 2.00000 7 -27.5934 2.00000 8 -27.5934 2.00000 9 -23.3312 2.00000 10 -23.3251 2.00000 11 -23.2694 2.00000 12 -23.2626 2.00000 13 -23.0555 2.00000 14 -23.0452 2.00000 15 -22.9917 2.00000 16 -22.9880 2.00000 17 -21.2891 2.00000 18 -21.2771 2.00000 19 -20.7084 2.00000 20 -20.6934 2.00000 21 -19.9558 2.00000 22 -19.9538 2.00000 23 -19.8034 2.00000 24 -19.8030 2.00000 25 -19.7708 2.00000 26 -19.7395 2.00000 27 -19.7315 2.00000 28 -19.7110 2.00000 29 -19.6922 2.00000 30 -19.6631 2.00000 31 -19.6095 2.00000 32 -19.6067 2.00000 33 -19.5833 2.00000 34 -19.5630 2.00000 35 -19.5587 2.00000 36 -19.5245 2.00000 37 -19.4832 2.00000 38 -19.4290 2.00000 39 -19.2178 2.00000 40 -19.2137 2.00000 41 -19.2126 2.00000 42 -19.2117 2.00000 43 -19.0701 2.00000 44 -19.0464 2.00000 45 -19.0427 2.00000 46 -19.0249 2.00000 47 -18.9561 2.00000 48 -18.9209 2.00000 49 -18.9165 2.00000 50 -18.9142 2.00000 51 -18.8994 2.00000 52 -18.8801 2.00000 53 -18.8779 2.00000 54 -18.8496 2.00000 55 -18.8364 2.00000 56 -18.8192 2.00000 57 -18.8168 2.00000 58 -18.7714 2.00000 59 -18.6833 2.00000 60 -18.6660 2.00000 61 -18.6276 2.00000 62 -18.6095 2.00000 63 -13.4042 2.00000 64 -13.4026 2.00000 65 -13.1705 2.00000 66 -13.1702 2.00000 67 -12.9599 2.00000 68 -12.9592 2.00000 69 -12.8303 2.00000 70 -12.8272 2.00000 71 -11.4311 2.00000 72 -11.4296 2.00000 73 -11.4061 2.00000 74 -11.4052 2.00000 75 -11.3904 2.00000 76 -11.3902 2.00000 77 -11.1988 2.00000 78 -11.1955 2.00000 79 -11.1603 2.00000 80 -11.1594 2.00000 81 -11.1563 2.00000 82 -11.1469 2.00000 83 -11.1415 2.00000 84 -11.1357 2.00000 85 -11.1288 2.00000 86 -11.1254 2.00000 87 -11.1041 2.00000 88 -11.1024 2.00000 89 -11.1001 2.00000 90 -11.0917 2.00000 91 -11.0900 2.00000 92 -11.0826 2.00000 93 -11.0684 2.00000 94 -11.0665 2.00000 95 -9.4367 2.00000 96 -9.2279 2.00000 97 -9.1938 2.00000 98 -9.0902 2.00000 99 -9.0734 2.00000 100 -9.0378 2.00000 101 -8.9574 2.00000 102 -8.7927 2.00000 103 -8.7515 2.00000 104 -8.7259 2.00000 105 -8.6561 2.00000 106 -8.5118 2.00000 107 -7.8301 2.00000 108 -7.8040 2.00000 109 -7.7887 2.00000 110 -7.7707 2.00000 111 -7.6334 2.00000 112 -7.5738 2.00000 113 -7.5699 2.00000 114 -7.5515 2.00000 115 -7.5294 2.00000 116 -7.4984 2.00000 117 -7.4959 2.00000 118 -7.4763 2.00000 119 -7.4251 2.00000 120 -7.3930 2.00000 121 -7.3906 2.00000 122 -7.3680 2.00000 123 -7.2704 2.00000 124 -7.1974 2.00000 125 -7.0125 2.00000 126 -6.9908 2.00000 127 -6.9536 2.00000 128 -6.9137 2.00000 129 -6.7820 2.00000 130 -6.7405 2.00000 131 -6.5978 2.00000 132 -6.5817 2.00000 133 -6.5801 2.00000 134 -6.5073 2.00000 135 -6.4687 2.00000 136 -6.4143 2.00000 137 -6.3965 2.00000 138 -6.3064 2.00000 139 -6.2151 2.00000 140 -6.2036 2.00000 141 -6.1672 2.00000 142 -6.1164 2.00000 143 -6.0859 2.00000 144 -6.0709 2.00000 145 -5.9598 2.00000 146 -5.9452 2.00000 147 -5.8892 2.00000 148 -5.8684 2.00000 149 -5.8474 2.00000 150 -5.8202 2.00000 151 -5.6685 2.00000 152 -5.6610 2.00000 153 -5.3481 2.00000 154 -5.2305 2.00000 155 -4.9750 2.00000 156 -4.9288 2.00000 157 -4.8751 2.00000 158 -4.7643 2.00000 159 -4.6822 2.00000 160 -4.6338 2.00000 161 -4.5944 2.00000 162 -4.5911 2.00000 163 -4.4037 2.00000 164 -4.3807 2.00000 165 -4.3749 2.00000 166 -4.3107 2.00000 167 -4.2870 2.00000 168 -4.1396 2.00000 169 -4.1253 2.00000 170 -4.0050 2.00000 171 -3.6958 2.00000 172 -3.6862 2.00000 173 -3.5900 2.00000 174 -3.5598 2.00000 175 -3.4480 2.00000 176 -3.4463 2.00000 177 -3.4286 2.00000 178 -3.3861 2.00000 179 -3.3503 2.00000 180 -3.3059 2.00000 181 -3.2289 2.00000 182 -3.2148 2.00000 183 -3.1813 2.00000 184 -3.1207 2.00000 185 -3.1115 2.00000 186 -3.0928 2.00000 187 -3.0921 2.00000 188 -3.0837 2.00000 189 -3.0577 2.00000 190 -3.0351 2.00000 191 -2.9850 2.00000 192 -2.9796 2.00000 193 -2.9381 2.00000 194 -2.8983 2.00000 195 -2.8899 2.00000 196 -2.8546 2.00000 197 -2.8021 2.00000 198 -2.7886 2.00000 199 -2.7581 2.00000 200 -2.7340 2.00000 201 -2.6782 2.00000 202 -2.6284 2.00000 203 -2.5791 2.00000 204 -2.5553 2.00000 205 -2.5444 2.00000 206 -2.5435 2.00000 207 -2.5350 2.00000 208 -2.4807 2.00000 209 -2.4641 2.00000 210 -2.4032 2.00000 211 -2.3815 2.00000 212 -2.3649 2.00000 213 -2.3402 2.00000 214 -2.3369 2.00000 215 -2.3336 2.00000 216 -2.2449 2.00000 217 -2.2428 2.00000 218 -2.2339 2.00000 219 -2.1817 2.00000 220 -2.1750 2.00000 221 -2.1661 2.00000 222 -2.1656 2.00000 223 -2.1430 2.00000 224 -2.1109 2.00000 225 -1.8529 2.00000 226 -1.8386 2.00000 227 -1.8119 2.00000 228 -1.7605 2.00000 229 -1.6897 2.00000 230 -1.6661 2.00000 231 -1.5886 2.00000 232 -1.5850 2.00000 233 -1.5826 2.00000 234 -1.5317 2.00000 235 -1.4659 2.00000 236 -1.4624 2.00000 237 -1.4580 2.00000 238 -1.4475 2.00000 239 -1.3983 2.00000 240 -1.3872 2.00000 241 -1.3669 2.00000 242 -1.3353 2.00000 243 -1.3213 2.00000 244 -1.2945 2.00000 245 -1.2538 2.00000 246 -1.1503 2.00000 247 -1.1127 2.00000 248 -1.0519 2.00000 249 -1.0446 2.00000 250 -1.0390 2.00000 251 -1.0383 2.00000 252 -1.0357 2.00000 253 -1.0239 2.00000 254 -1.0143 2.00000 255 -0.9568 2.00000 256 -0.9520 2.00000 257 -0.9022 2.00000 258 -0.9010 2.00000 259 -0.8986 2.00000 260 -0.8408 2.00000 261 -0.8209 2.00000 262 -0.8158 2.00000 263 -0.8101 2.00000 264 -0.7815 2.00000 265 -0.7609 2.00000 266 -0.7326 2.00000 267 -0.7256 2.00000 268 -0.7036 2.00000 269 -0.6971 2.00000 270 -0.6927 2.00000 271 -0.6482 2.00000 272 -0.6133 2.00000 273 -0.6118 2.00000 274 -0.6085 2.00000 275 -0.5237 2.00000 276 -0.5188 2.00000 277 -0.5030 2.00000 278 -0.4491 2.00000 279 -0.4304 2.00000 280 -0.3786 2.00000 281 4.6397 0.00000 282 4.6890 0.00000 283 5.1936 0.00000 284 5.7304 0.00000 285 6.0481 0.00000 286 6.1317 0.00000 287 6.2747 0.00000 288 6.3025 0.00000 289 6.5518 0.00000 290 6.7203 0.00000 291 7.0959 0.00000 292 7.1281 0.00000 293 7.1322 0.00000 294 7.1379 0.00000 295 7.3067 0.00000 296 7.3626 0.00000 297 7.3754 0.00000 298 7.3785 0.00000 299 7.4601 0.00000 300 7.4752 0.00000 301 7.5930 0.00000 302 7.6071 0.00000 303 7.6457 0.00000 304 7.7304 0.00000 305 7.7515 0.00000 306 7.8185 0.00000 307 7.8435 0.00000 308 7.8603 0.00000 309 7.8610 0.00000 310 7.9197 0.00000 311 7.9629 0.00000 312 7.9878 0.00000 313 7.9928 0.00000 314 8.0656 0.00000 315 8.1345 0.00000 316 8.1589 0.00000 317 8.1590 0.00000 318 8.1892 0.00000 319 8.2614 0.00000 320 8.2648 0.00000 321 8.2847 0.00000 322 8.2931 0.00000 323 8.3044 0.00000 324 8.3697 0.00000 325 8.4061 0.00000 326 8.4980 0.00000 327 8.5044 0.00000 328 8.5173 0.00000 329 8.5658 0.00000 330 8.5984 0.00000 331 8.6169 0.00000 332 8.6288 0.00000 333 8.6556 0.00000 334 8.7149 0.00000 335 8.7176 0.00000 336 8.7377 0.00000 337 8.7996 0.00000 338 8.8503 0.00000 339 8.9072 0.00000 340 8.9080 0.00000 341 8.9258 0.00000 342 8.9857 0.00000 343 8.9979 0.00000 344 9.0024 0.00000 345 9.0065 0.00000 346 9.0644 0.00000 347 9.1072 0.00000 348 9.1478 0.00000 349 9.1774 0.00000 350 9.2468 0.00000 351 9.2598 0.00000 352 9.2987 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9045 2.00000 2 -27.9045 2.00000 3 -27.6195 2.00000 4 -27.6191 2.00000 5 -27.6007 2.00000 6 -27.6002 2.00000 7 -27.5934 2.00000 8 -27.5934 2.00000 9 -23.3326 2.00000 10 -23.3228 2.00000 11 -23.2672 2.00000 12 -23.2642 2.00000 13 -23.0547 2.00000 14 -23.0468 2.00000 15 -22.9931 2.00000 16 -22.9868 2.00000 17 -21.2859 2.00000 18 -21.2801 2.00000 19 -20.7023 2.00000 20 -20.6994 2.00000 21 -19.9547 2.00000 22 -19.9547 2.00000 23 -19.8074 2.00000 24 -19.7990 2.00000 25 -19.7912 2.00000 26 -19.7229 2.00000 27 -19.7220 2.00000 28 -19.7108 2.00000 29 -19.7022 2.00000 30 -19.6528 2.00000 31 -19.6074 2.00000 32 -19.6050 2.00000 33 -19.5978 2.00000 34 -19.5653 2.00000 35 -19.5589 2.00000 36 -19.5061 2.00000 37 -19.4926 2.00000 38 -19.4141 2.00000 39 -19.2222 2.00000 40 -19.2180 2.00000 41 -19.2171 2.00000 42 -19.2028 2.00000 43 -19.0694 2.00000 44 -19.0501 2.00000 45 -19.0433 2.00000 46 -19.0294 2.00000 47 -18.9549 2.00000 48 -18.9225 2.00000 49 -18.9182 2.00000 50 -18.9097 2.00000 51 -18.8964 2.00000 52 -18.8863 2.00000 53 -18.8829 2.00000 54 -18.8504 2.00000 55 -18.8326 2.00000 56 -18.8198 2.00000 57 -18.8151 2.00000 58 -18.7720 2.00000 59 -18.6835 2.00000 60 -18.6651 2.00000 61 -18.6265 2.00000 62 -18.6095 2.00000 63 -13.4125 2.00000 64 -13.4117 2.00000 65 -13.1586 2.00000 66 -13.1582 2.00000 67 -12.9617 2.00000 68 -12.9590 2.00000 69 -12.8301 2.00000 70 -12.8275 2.00000 71 -11.4320 2.00000 72 -11.4306 2.00000 73 -11.4067 2.00000 74 -11.4048 2.00000 75 -11.3938 2.00000 76 -11.3932 2.00000 77 -11.1994 2.00000 78 -11.1967 2.00000 79 -11.1584 2.00000 80 -11.1572 2.00000 81 -11.1565 2.00000 82 -11.1460 2.00000 83 -11.1418 2.00000 84 -11.1345 2.00000 85 -11.1280 2.00000 86 -11.1253 2.00000 87 -11.1042 2.00000 88 -11.1026 2.00000 89 -11.1000 2.00000 90 -11.0908 2.00000 91 -11.0899 2.00000 92 -11.0843 2.00000 93 -11.0688 2.00000 94 -11.0663 2.00000 95 -9.3475 2.00000 96 -9.1372 2.00000 97 -9.1246 2.00000 98 -9.1193 2.00000 99 -9.1063 2.00000 100 -9.0457 2.00000 101 -8.9284 2.00000 102 -8.8460 2.00000 103 -8.8022 2.00000 104 -8.7357 2.00000 105 -8.7170 2.00000 106 -8.6881 2.00000 107 -7.8255 2.00000 108 -7.7936 2.00000 109 -7.7908 2.00000 110 -7.7714 2.00000 111 -7.6315 2.00000 112 -7.6221 2.00000 113 -7.5688 2.00000 114 -7.5309 2.00000 115 -7.5176 2.00000 116 -7.4998 2.00000 117 -7.4799 2.00000 118 -7.4352 2.00000 119 -7.4146 2.00000 120 -7.4028 2.00000 121 -7.3679 2.00000 122 -7.3637 2.00000 123 -7.2855 2.00000 124 -7.1850 2.00000 125 -7.0507 2.00000 126 -7.0092 2.00000 127 -6.8641 2.00000 128 -6.8349 2.00000 129 -6.7436 2.00000 130 -6.7161 2.00000 131 -6.6405 2.00000 132 -6.6149 2.00000 133 -6.5536 2.00000 134 -6.4689 2.00000 135 -6.4582 2.00000 136 -6.3801 2.00000 137 -6.3298 2.00000 138 -6.3024 2.00000 139 -6.2747 2.00000 140 -6.2531 2.00000 141 -6.2288 2.00000 142 -6.1237 2.00000 143 -6.1058 2.00000 144 -6.0925 2.00000 145 -5.9917 2.00000 146 -5.9275 2.00000 147 -5.9113 2.00000 148 -5.8834 2.00000 149 -5.8511 2.00000 150 -5.7907 2.00000 151 -5.6928 2.00000 152 -5.6262 2.00000 153 -5.2606 2.00000 154 -5.2455 2.00000 155 -5.0188 2.00000 156 -4.9321 2.00000 157 -4.8996 2.00000 158 -4.6992 2.00000 159 -4.6909 2.00000 160 -4.6688 2.00000 161 -4.6117 2.00000 162 -4.5790 2.00000 163 -4.3945 2.00000 164 -4.3819 2.00000 165 -4.3718 2.00000 166 -4.3166 2.00000 167 -4.2732 2.00000 168 -4.1258 2.00000 169 -4.1103 2.00000 170 -4.0272 2.00000 171 -3.7346 2.00000 172 -3.6754 2.00000 173 -3.5507 2.00000 174 -3.5169 2.00000 175 -3.5117 2.00000 176 -3.4661 2.00000 177 -3.3998 2.00000 178 -3.3883 2.00000 179 -3.3654 2.00000 180 -3.2802 2.00000 181 -3.2020 2.00000 182 -3.2009 2.00000 183 -3.1654 2.00000 184 -3.1526 2.00000 185 -3.1098 2.00000 186 -3.0992 2.00000 187 -3.0567 2.00000 188 -3.0521 2.00000 189 -3.0284 2.00000 190 -3.0171 2.00000 191 -3.0066 2.00000 192 -2.9936 2.00000 193 -2.9521 2.00000 194 -2.9309 2.00000 195 -2.8478 2.00000 196 -2.8010 2.00000 197 -2.7996 2.00000 198 -2.7873 2.00000 199 -2.7451 2.00000 200 -2.7306 2.00000 201 -2.7172 2.00000 202 -2.7113 2.00000 203 -2.6211 2.00000 204 -2.6002 2.00000 205 -2.5973 2.00000 206 -2.5900 2.00000 207 -2.5510 2.00000 208 -2.5328 2.00000 209 -2.4993 2.00000 210 -2.4462 2.00000 211 -2.4016 2.00000 212 -2.3179 2.00000 213 -2.3037 2.00000 214 -2.2916 2.00000 215 -2.2543 2.00000 216 -2.2340 2.00000 217 -2.2149 2.00000 218 -2.2095 2.00000 219 -2.1896 2.00000 220 -2.1600 2.00000 221 -2.1222 2.00000 222 -2.1079 2.00000 223 -2.0475 2.00000 224 -2.0047 2.00000 225 -1.8390 2.00000 226 -1.8317 2.00000 227 -1.8196 2.00000 228 -1.8151 2.00000 229 -1.7019 2.00000 230 -1.6829 2.00000 231 -1.6031 2.00000 232 -1.5709 2.00000 233 -1.5688 2.00000 234 -1.5402 2.00000 235 -1.5169 2.00000 236 -1.5139 2.00000 237 -1.5111 2.00000 238 -1.4547 2.00000 239 -1.4443 2.00000 240 -1.4111 2.00000 241 -1.3773 2.00000 242 -1.3386 2.00000 243 -1.2915 2.00000 244 -1.2783 2.00000 245 -1.1602 2.00000 246 -1.1509 2.00000 247 -1.1337 2.00000 248 -1.0898 2.00000 249 -1.0893 2.00000 250 -1.0387 2.00000 251 -1.0382 2.00000 252 -1.0237 2.00000 253 -1.0133 2.00000 254 -0.9965 2.00000 255 -0.9888 2.00000 256 -0.9503 2.00000 257 -0.9297 2.00000 258 -0.9212 2.00000 259 -0.8899 2.00000 260 -0.8700 2.00000 261 -0.8366 2.00000 262 -0.8023 2.00000 263 -0.7874 2.00000 264 -0.7845 2.00000 265 -0.7645 2.00000 266 -0.7623 2.00000 267 -0.7298 2.00000 268 -0.7189 2.00000 269 -0.7173 2.00000 270 -0.6897 2.00000 271 -0.6646 2.00000 272 -0.6322 2.00000 273 -0.6212 2.00000 274 -0.5853 2.00000 275 -0.5047 2.00000 276 -0.4977 2.00000 277 -0.4878 2.00000 278 -0.4670 2.00000 279 -0.4236 2.00000 280 -0.3848 2.00000 281 4.7197 0.00000 282 4.7401 0.00000 283 5.4286 0.00000 284 5.7028 0.00000 285 6.0108 0.00000 286 6.0465 0.00000 287 6.2995 0.00000 288 6.3875 0.00000 289 6.7025 0.00000 290 6.7333 0.00000 291 6.9294 0.00000 292 6.9533 0.00000 293 7.0300 0.00000 294 7.0638 0.00000 295 7.2437 0.00000 296 7.2803 0.00000 297 7.3487 0.00000 298 7.4068 0.00000 299 7.4122 0.00000 300 7.4639 0.00000 301 7.5029 0.00000 302 7.6084 0.00000 303 7.6137 0.00000 304 7.7183 0.00000 305 7.7190 0.00000 306 7.7299 0.00000 307 7.7343 0.00000 308 7.8553 0.00000 309 7.8667 0.00000 310 7.9360 0.00000 311 8.0222 0.00000 312 8.0384 0.00000 313 8.0632 0.00000 314 8.0963 0.00000 315 8.1128 0.00000 316 8.1465 0.00000 317 8.1849 0.00000 318 8.1912 0.00000 319 8.2219 0.00000 320 8.2404 0.00000 321 8.2494 0.00000 322 8.4108 0.00000 323 8.4135 0.00000 324 8.4211 0.00000 325 8.4238 0.00000 326 8.4610 0.00000 327 8.4919 0.00000 328 8.5099 0.00000 329 8.5349 0.00000 330 8.5776 0.00000 331 8.6382 0.00000 332 8.6683 0.00000 333 8.7241 0.00000 334 8.7403 0.00000 335 8.7968 0.00000 336 8.7993 0.00000 337 8.8332 0.00000 338 8.8882 0.00000 339 8.9141 0.00000 340 8.9274 0.00000 341 8.9620 0.00000 342 9.0477 0.00000 343 9.0677 0.00000 344 9.0874 0.00000 345 9.0900 0.00000 346 9.0903 0.00000 347 9.1222 0.00000 348 9.1995 0.00000 349 9.2080 0.00000 350 9.2457 0.00000 351 9.2645 0.00000 352 9.3088 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9045 2.00000 2 -27.9045 2.00000 3 -27.6193 2.00000 4 -27.6193 2.00000 5 -27.6005 2.00000 6 -27.6005 2.00000 7 -27.5934 2.00000 8 -27.5934 2.00000 9 -23.3318 2.00000 10 -23.3238 2.00000 11 -23.2682 2.00000 12 -23.2634 2.00000 13 -23.0554 2.00000 14 -23.0462 2.00000 15 -22.9925 2.00000 16 -22.9875 2.00000 17 -21.2861 2.00000 18 -21.2802 2.00000 19 -20.7024 2.00000 20 -20.6995 2.00000 21 -19.9550 2.00000 22 -19.9548 2.00000 23 -19.8094 2.00000 24 -19.8033 2.00000 25 -19.7793 2.00000 26 -19.7385 2.00000 27 -19.7163 2.00000 28 -19.7106 2.00000 29 -19.6971 2.00000 30 -19.6560 2.00000 31 -19.6080 2.00000 32 -19.6069 2.00000 33 -19.5936 2.00000 34 -19.5625 2.00000 35 -19.5614 2.00000 36 -19.5061 2.00000 37 -19.4935 2.00000 38 -19.4140 2.00000 39 -19.2214 2.00000 40 -19.2208 2.00000 41 -19.2128 2.00000 42 -19.2057 2.00000 43 -19.0692 2.00000 44 -19.0509 2.00000 45 -19.0447 2.00000 46 -19.0277 2.00000 47 -18.9547 2.00000 48 -18.9221 2.00000 49 -18.9167 2.00000 50 -18.9139 2.00000 51 -18.8972 2.00000 52 -18.8897 2.00000 53 -18.8762 2.00000 54 -18.8490 2.00000 55 -18.8332 2.00000 56 -18.8199 2.00000 57 -18.8168 2.00000 58 -18.7716 2.00000 59 -18.6834 2.00000 60 -18.6654 2.00000 61 -18.6269 2.00000 62 -18.6095 2.00000 63 -13.4124 2.00000 64 -13.4118 2.00000 65 -13.1584 2.00000 66 -13.1583 2.00000 67 -12.9608 2.00000 68 -12.9599 2.00000 69 -12.8290 2.00000 70 -12.8284 2.00000 71 -11.4319 2.00000 72 -11.4310 2.00000 73 -11.4063 2.00000 74 -11.4053 2.00000 75 -11.3937 2.00000 76 -11.3933 2.00000 77 -11.1984 2.00000 78 -11.1981 2.00000 79 -11.1583 2.00000 80 -11.1581 2.00000 81 -11.1514 2.00000 82 -11.1511 2.00000 83 -11.1395 2.00000 84 -11.1385 2.00000 85 -11.1258 2.00000 86 -11.1249 2.00000 87 -11.1056 2.00000 88 -11.1051 2.00000 89 -11.0921 2.00000 90 -11.0919 2.00000 91 -11.0893 2.00000 92 -11.0892 2.00000 93 -11.0672 2.00000 94 -11.0669 2.00000 95 -9.3487 2.00000 96 -9.1363 2.00000 97 -9.1254 2.00000 98 -9.1112 2.00000 99 -9.0946 2.00000 100 -9.0544 2.00000 101 -8.9214 2.00000 102 -8.8694 2.00000 103 -8.8048 2.00000 104 -8.7481 2.00000 105 -8.7101 2.00000 106 -8.6715 2.00000 107 -7.8086 2.00000 108 -7.7939 2.00000 109 -7.7917 2.00000 110 -7.7820 2.00000 111 -7.6346 2.00000 112 -7.6333 2.00000 113 -7.5692 2.00000 114 -7.5349 2.00000 115 -7.5284 2.00000 116 -7.4763 2.00000 117 -7.4522 2.00000 118 -7.4448 2.00000 119 -7.4318 2.00000 120 -7.4029 2.00000 121 -7.3635 2.00000 122 -7.3546 2.00000 123 -7.3087 2.00000 124 -7.1626 2.00000 125 -7.0638 2.00000 126 -7.0393 2.00000 127 -6.8626 2.00000 128 -6.8426 2.00000 129 -6.7210 2.00000 130 -6.6718 2.00000 131 -6.6371 2.00000 132 -6.6326 2.00000 133 -6.5262 2.00000 134 -6.5118 2.00000 135 -6.4786 2.00000 136 -6.3925 2.00000 137 -6.3056 2.00000 138 -6.2974 2.00000 139 -6.2776 2.00000 140 -6.2614 2.00000 141 -6.2105 2.00000 142 -6.1288 2.00000 143 -6.1183 2.00000 144 -6.0941 2.00000 145 -5.9857 2.00000 146 -5.9299 2.00000 147 -5.9183 2.00000 148 -5.8659 2.00000 149 -5.8449 2.00000 150 -5.7960 2.00000 151 -5.6748 2.00000 152 -5.6423 2.00000 153 -5.2649 2.00000 154 -5.2531 2.00000 155 -4.9792 2.00000 156 -4.9760 2.00000 157 -4.8857 2.00000 158 -4.7156 2.00000 159 -4.7016 2.00000 160 -4.6337 2.00000 161 -4.5999 2.00000 162 -4.5738 2.00000 163 -4.4514 2.00000 164 -4.3855 2.00000 165 -4.3567 2.00000 166 -4.3089 2.00000 167 -4.2665 2.00000 168 -4.1291 2.00000 169 -4.1127 2.00000 170 -4.0356 2.00000 171 -3.7333 2.00000 172 -3.6742 2.00000 173 -3.5697 2.00000 174 -3.5080 2.00000 175 -3.4612 2.00000 176 -3.4481 2.00000 177 -3.4383 2.00000 178 -3.4067 2.00000 179 -3.3614 2.00000 180 -3.2915 2.00000 181 -3.2033 2.00000 182 -3.1986 2.00000 183 -3.1325 2.00000 184 -3.1318 2.00000 185 -3.1261 2.00000 186 -3.1010 2.00000 187 -3.0689 2.00000 188 -3.0496 2.00000 189 -3.0484 2.00000 190 -3.0168 2.00000 191 -3.0149 2.00000 192 -2.9937 2.00000 193 -2.9713 2.00000 194 -2.8759 2.00000 195 -2.8715 2.00000 196 -2.8307 2.00000 197 -2.7935 2.00000 198 -2.7654 2.00000 199 -2.7326 2.00000 200 -2.7265 2.00000 201 -2.6971 2.00000 202 -2.6787 2.00000 203 -2.6479 2.00000 204 -2.6404 2.00000 205 -2.6144 2.00000 206 -2.5696 2.00000 207 -2.5455 2.00000 208 -2.5254 2.00000 209 -2.4615 2.00000 210 -2.4400 2.00000 211 -2.4048 2.00000 212 -2.3377 2.00000 213 -2.3296 2.00000 214 -2.2785 2.00000 215 -2.2544 2.00000 216 -2.2473 2.00000 217 -2.2095 2.00000 218 -2.2088 2.00000 219 -2.1760 2.00000 220 -2.1641 2.00000 221 -2.1412 2.00000 222 -2.0947 2.00000 223 -2.0616 2.00000 224 -2.0045 2.00000 225 -1.8486 2.00000 226 -1.8350 2.00000 227 -1.8244 2.00000 228 -1.8104 2.00000 229 -1.7079 2.00000 230 -1.6764 2.00000 231 -1.5907 2.00000 232 -1.5829 2.00000 233 -1.5598 2.00000 234 -1.5522 2.00000 235 -1.5234 2.00000 236 -1.5103 2.00000 237 -1.4944 2.00000 238 -1.4635 2.00000 239 -1.4457 2.00000 240 -1.4173 2.00000 241 -1.3487 2.00000 242 -1.3483 2.00000 243 -1.2928 2.00000 244 -1.2874 2.00000 245 -1.1736 2.00000 246 -1.1618 2.00000 247 -1.1344 2.00000 248 -1.0649 2.00000 249 -1.0499 2.00000 250 -1.0492 2.00000 251 -1.0333 2.00000 252 -1.0332 2.00000 253 -1.0147 2.00000 254 -1.0125 2.00000 255 -0.9887 2.00000 256 -0.9824 2.00000 257 -0.9265 2.00000 258 -0.9035 2.00000 259 -0.8879 2.00000 260 -0.8547 2.00000 261 -0.8313 2.00000 262 -0.8078 2.00000 263 -0.7903 2.00000 264 -0.7825 2.00000 265 -0.7620 2.00000 266 -0.7616 2.00000 267 -0.7319 2.00000 268 -0.7203 2.00000 269 -0.6924 2.00000 270 -0.6851 2.00000 271 -0.6736 2.00000 272 -0.6363 2.00000 273 -0.6191 2.00000 274 -0.6123 2.00000 275 -0.5423 2.00000 276 -0.4788 2.00000 277 -0.4767 2.00000 278 -0.4521 2.00000 279 -0.4222 2.00000 280 -0.3994 2.00000 281 4.7821 0.00000 282 4.8183 0.00000 283 5.3299 0.00000 284 5.5991 0.00000 285 6.0459 0.00000 286 6.1491 0.00000 287 6.1988 0.00000 288 6.2173 0.00000 289 6.6670 0.00000 290 6.8224 0.00000 291 6.8766 0.00000 292 6.9128 0.00000 293 7.1294 0.00000 294 7.1934 0.00000 295 7.2622 0.00000 296 7.3203 0.00000 297 7.3793 0.00000 298 7.3900 0.00000 299 7.4428 0.00000 300 7.4835 0.00000 301 7.5268 0.00000 302 7.5623 0.00000 303 7.6142 0.00000 304 7.7221 0.00000 305 7.7791 0.00000 306 7.7860 0.00000 307 7.7957 0.00000 308 7.8556 0.00000 309 7.8903 0.00000 310 7.9517 0.00000 311 7.9660 0.00000 312 8.0011 0.00000 313 8.0155 0.00000 314 8.0862 0.00000 315 8.0902 0.00000 316 8.1444 0.00000 317 8.1613 0.00000 318 8.1686 0.00000 319 8.2120 0.00000 320 8.2489 0.00000 321 8.3031 0.00000 322 8.3269 0.00000 323 8.3565 0.00000 324 8.3830 0.00000 325 8.4028 0.00000 326 8.4329 0.00000 327 8.4949 0.00000 328 8.5081 0.00000 329 8.5773 0.00000 330 8.5793 0.00000 331 8.6361 0.00000 332 8.6496 0.00000 333 8.6868 0.00000 334 8.7575 0.00000 335 8.7726 0.00000 336 8.7847 0.00000 337 8.8577 0.00000 338 8.8910 0.00000 339 8.9041 0.00000 340 8.9190 0.00000 341 8.9992 0.00000 342 9.0024 0.00000 343 9.0655 0.00000 344 9.0769 0.00000 345 9.1058 0.00000 346 9.1149 0.00000 347 9.1505 0.00000 348 9.1777 0.00000 349 9.2556 0.00000 350 9.2645 0.00000 351 9.3141 0.00000 352 9.3214 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9045 2.00000 2 -27.9045 2.00000 3 -27.6195 2.00000 4 -27.6191 2.00000 5 -27.6007 2.00000 6 -27.6002 2.00000 7 -27.5934 2.00000 8 -27.5934 2.00000 9 -23.3309 2.00000 10 -23.3247 2.00000 11 -23.2692 2.00000 12 -23.2624 2.00000 13 -23.0559 2.00000 14 -23.0456 2.00000 15 -22.9920 2.00000 16 -22.9881 2.00000 17 -21.2861 2.00000 18 -21.2801 2.00000 19 -20.7024 2.00000 20 -20.6995 2.00000 21 -19.9550 2.00000 22 -19.9547 2.00000 23 -19.8125 2.00000 24 -19.8022 2.00000 25 -19.7704 2.00000 26 -19.7474 2.00000 27 -19.7229 2.00000 28 -19.7032 2.00000 29 -19.6974 2.00000 30 -19.6515 2.00000 31 -19.6091 2.00000 32 -19.6066 2.00000 33 -19.5972 2.00000 34 -19.5629 2.00000 35 -19.5603 2.00000 36 -19.5065 2.00000 37 -19.4933 2.00000 38 -19.4134 2.00000 39 -19.2230 2.00000 40 -19.2174 2.00000 41 -19.2105 2.00000 42 -19.2103 2.00000 43 -19.0695 2.00000 44 -19.0506 2.00000 45 -19.0466 2.00000 46 -19.0255 2.00000 47 -18.9558 2.00000 48 -18.9224 2.00000 49 -18.9171 2.00000 50 -18.9142 2.00000 51 -18.8919 2.00000 52 -18.8850 2.00000 53 -18.8848 2.00000 54 -18.8447 2.00000 55 -18.8372 2.00000 56 -18.8203 2.00000 57 -18.8168 2.00000 58 -18.7713 2.00000 59 -18.6828 2.00000 60 -18.6656 2.00000 61 -18.6272 2.00000 62 -18.6093 2.00000 63 -13.4131 2.00000 64 -13.4112 2.00000 65 -13.1585 2.00000 66 -13.1581 2.00000 67 -12.9609 2.00000 68 -12.9597 2.00000 69 -12.8304 2.00000 70 -12.8269 2.00000 71 -11.4318 2.00000 72 -11.4313 2.00000 73 -11.4077 2.00000 74 -11.4038 2.00000 75 -11.3935 2.00000 76 -11.3935 2.00000 77 -11.1999 2.00000 78 -11.1961 2.00000 79 -11.1582 2.00000 80 -11.1574 2.00000 81 -11.1562 2.00000 82 -11.1469 2.00000 83 -11.1414 2.00000 84 -11.1355 2.00000 85 -11.1293 2.00000 86 -11.1250 2.00000 87 -11.1042 2.00000 88 -11.1023 2.00000 89 -11.1014 2.00000 90 -11.0905 2.00000 91 -11.0900 2.00000 92 -11.0837 2.00000 93 -11.0688 2.00000 94 -11.0658 2.00000 95 -9.3508 2.00000 96 -9.1273 2.00000 97 -9.1175 2.00000 98 -9.1063 2.00000 99 -9.1032 2.00000 100 -9.0423 2.00000 101 -8.9548 2.00000 102 -8.8524 2.00000 103 -8.8190 2.00000 104 -8.7350 2.00000 105 -8.7152 2.00000 106 -8.6715 2.00000 107 -7.8002 2.00000 108 -7.7915 2.00000 109 -7.7897 2.00000 110 -7.7858 2.00000 111 -7.6328 2.00000 112 -7.6113 2.00000 113 -7.5734 2.00000 114 -7.5663 2.00000 115 -7.5189 2.00000 116 -7.4844 2.00000 117 -7.4581 2.00000 118 -7.4529 2.00000 119 -7.4051 2.00000 120 -7.4015 2.00000 121 -7.3973 2.00000 122 -7.3806 2.00000 123 -7.2735 2.00000 124 -7.1680 2.00000 125 -7.0334 2.00000 126 -7.0330 2.00000 127 -6.8844 2.00000 128 -6.8075 2.00000 129 -6.7553 2.00000 130 -6.7006 2.00000 131 -6.6266 2.00000 132 -6.5967 2.00000 133 -6.5403 2.00000 134 -6.5080 2.00000 135 -6.5023 2.00000 136 -6.3926 2.00000 137 -6.3020 2.00000 138 -6.2806 2.00000 139 -6.2798 2.00000 140 -6.2598 2.00000 141 -6.2029 2.00000 142 -6.1626 2.00000 143 -6.0929 2.00000 144 -6.0915 2.00000 145 -5.9855 2.00000 146 -5.9503 2.00000 147 -5.9179 2.00000 148 -5.8420 2.00000 149 -5.8344 2.00000 150 -5.8002 2.00000 151 -5.6670 2.00000 152 -5.6604 2.00000 153 -5.3076 2.00000 154 -5.2057 2.00000 155 -5.0055 2.00000 156 -4.9548 2.00000 157 -4.8688 2.00000 158 -4.7884 2.00000 159 -4.6491 2.00000 160 -4.6137 2.00000 161 -4.6035 2.00000 162 -4.5206 2.00000 163 -4.4908 2.00000 164 -4.4671 2.00000 165 -4.3202 2.00000 166 -4.3161 2.00000 167 -4.2821 2.00000 168 -4.1166 2.00000 169 -4.0890 2.00000 170 -4.0304 2.00000 171 -3.7553 2.00000 172 -3.6788 2.00000 173 -3.5605 2.00000 174 -3.5261 2.00000 175 -3.4628 2.00000 176 -3.4496 2.00000 177 -3.4237 2.00000 178 -3.4077 2.00000 179 -3.3714 2.00000 180 -3.2858 2.00000 181 -3.1823 2.00000 182 -3.1513 2.00000 183 -3.1233 2.00000 184 -3.1217 2.00000 185 -3.1166 2.00000 186 -3.0975 2.00000 187 -3.0672 2.00000 188 -3.0444 2.00000 189 -3.0281 2.00000 190 -3.0226 2.00000 191 -3.0207 2.00000 192 -2.9944 2.00000 193 -2.9793 2.00000 194 -2.9686 2.00000 195 -2.8766 2.00000 196 -2.8121 2.00000 197 -2.7911 2.00000 198 -2.7369 2.00000 199 -2.7315 2.00000 200 -2.7245 2.00000 201 -2.7077 2.00000 202 -2.6720 2.00000 203 -2.6519 2.00000 204 -2.6493 2.00000 205 -2.6300 2.00000 206 -2.5612 2.00000 207 -2.5489 2.00000 208 -2.5296 2.00000 209 -2.4527 2.00000 210 -2.4461 2.00000 211 -2.3954 2.00000 212 -2.3709 2.00000 213 -2.3069 2.00000 214 -2.2947 2.00000 215 -2.2646 2.00000 216 -2.2241 2.00000 217 -2.2002 2.00000 218 -2.1932 2.00000 219 -2.1879 2.00000 220 -2.1698 2.00000 221 -2.1548 2.00000 222 -2.0944 2.00000 223 -2.0534 2.00000 224 -2.0002 2.00000 225 -1.8608 2.00000 226 -1.8411 2.00000 227 -1.8262 2.00000 228 -1.8124 2.00000 229 -1.7016 2.00000 230 -1.6621 2.00000 231 -1.5880 2.00000 232 -1.5835 2.00000 233 -1.5621 2.00000 234 -1.5360 2.00000 235 -1.5263 2.00000 236 -1.5206 2.00000 237 -1.5037 2.00000 238 -1.4538 2.00000 239 -1.4500 2.00000 240 -1.4258 2.00000 241 -1.3627 2.00000 242 -1.3365 2.00000 243 -1.3150 2.00000 244 -1.2831 2.00000 245 -1.1769 2.00000 246 -1.1706 2.00000 247 -1.0902 2.00000 248 -1.0799 2.00000 249 -1.0522 2.00000 250 -1.0486 2.00000 251 -1.0415 2.00000 252 -1.0390 2.00000 253 -1.0202 2.00000 254 -1.0084 2.00000 255 -1.0008 2.00000 256 -0.9698 2.00000 257 -0.8947 2.00000 258 -0.8936 2.00000 259 -0.8872 2.00000 260 -0.8769 2.00000 261 -0.8292 2.00000 262 -0.7977 2.00000 263 -0.7874 2.00000 264 -0.7846 2.00000 265 -0.7665 2.00000 266 -0.7522 2.00000 267 -0.7311 2.00000 268 -0.7196 2.00000 269 -0.7147 2.00000 270 -0.6861 2.00000 271 -0.6555 2.00000 272 -0.6436 2.00000 273 -0.6291 2.00000 274 -0.6031 2.00000 275 -0.5295 2.00000 276 -0.5014 2.00000 277 -0.4982 2.00000 278 -0.4440 2.00000 279 -0.4350 2.00000 280 -0.3718 2.00000 281 4.8073 0.00000 282 4.8569 0.00000 283 5.4193 0.00000 284 5.6638 0.00000 285 5.7167 0.00000 286 5.8706 0.00000 287 6.4193 0.00000 288 6.4452 0.00000 289 6.5637 0.00000 290 6.6633 0.00000 291 6.9574 0.00000 292 7.0115 0.00000 293 7.1499 0.00000 294 7.1907 0.00000 295 7.2072 0.00000 296 7.2849 0.00000 297 7.3721 0.00000 298 7.3900 0.00000 299 7.4528 0.00000 300 7.4603 0.00000 301 7.6600 0.00000 302 7.6743 0.00000 303 7.7078 0.00000 304 7.7292 0.00000 305 7.7345 0.00000 306 7.8089 0.00000 307 7.8194 0.00000 308 7.8353 0.00000 309 7.9263 0.00000 310 7.9343 0.00000 311 7.9719 0.00000 312 8.0276 0.00000 313 8.0494 0.00000 314 8.0668 0.00000 315 8.0797 0.00000 316 8.0797 0.00000 317 8.1063 0.00000 318 8.1996 0.00000 319 8.2078 0.00000 320 8.2238 0.00000 321 8.2346 0.00000 322 8.2961 0.00000 323 8.3199 0.00000 324 8.3341 0.00000 325 8.3895 0.00000 326 8.4493 0.00000 327 8.5722 0.00000 328 8.5910 0.00000 329 8.6151 0.00000 330 8.6172 0.00000 331 8.6403 0.00000 332 8.6638 0.00000 333 8.6749 0.00000 334 8.6964 0.00000 335 8.7089 0.00000 336 8.7535 0.00000 337 8.7863 0.00000 338 8.8250 0.00000 339 8.8796 0.00000 340 8.9108 0.00000 341 8.9604 0.00000 342 9.0937 0.00000 343 9.1018 0.00000 344 9.1040 0.00000 345 9.1099 0.00000 346 9.1857 0.00000 347 9.1890 0.00000 348 9.1963 0.00000 349 9.2314 0.00000 350 9.2647 0.00000 351 9.2755 0.00000 352 9.2775 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.169 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.169 -2.172 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.703 0.000 -0.000 -16.458 0.000 -0.000 -0.000 -0.001 0.000 -16.707 0.000 0.000 -16.462 0.000 -0.002 -0.003 -0.000 0.000 -16.705 -0.000 0.000 -16.460 0.000 0.000 -16.458 0.000 -0.000 -16.210 0.000 -0.000 -0.000 -0.001 0.000 -16.462 0.000 0.000 -16.214 0.000 -0.002 -0.003 -0.000 0.000 -16.460 -0.000 0.000 -16.211 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.002 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.000 0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.007 -0.052 0.000 0.008 0.053 0.000 0.000 0.001 -0.000 0.000 -0.006 0.222 0.000 0.065 0.126 0.000 -0.059 -0.094 0.000 0.000 -0.001 -0.002 0.000 0.000 0.000 3.404 0.000 0.000 -1.373 0.000 0.000 0.047 0.006 0.000 0.000 0.000 -0.007 0.065 0.000 3.187 -0.074 -0.000 -1.202 0.074 0.000 0.000 0.035 -0.004 -0.011 -0.052 0.126 0.000 -0.074 3.370 0.000 0.074 -1.354 0.000 0.000 -0.035 -0.022 0.016 0.000 0.000 -1.373 -0.000 0.000 1.353 0.000 0.000 -0.037 -0.006 0.000 0.000 0.000 0.008 -0.059 0.000 -1.202 0.074 0.000 1.227 -0.074 0.000 0.000 -0.030 0.008 0.010 0.053 -0.094 0.000 0.074 -1.354 0.000 -0.074 1.348 0.000 0.000 0.028 0.019 -0.010 0.000 0.000 0.047 0.000 0.000 -0.037 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.035 -0.035 0.000 -0.030 0.028 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.004 -0.022 0.000 0.008 0.019 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.011 0.016 0.000 0.010 -0.010 0.000 0.000 -0.002 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2958757 Edisp (eV): -12.15855 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1146.02711 1146.02711 1146.02711 Ewald -5238.14240 -7729.36153 -7973.56341 0.00000 -0.00000 184.35498 Hartree 5745.94810 4107.12782 4243.68504 -0.00002 0.00000 138.46119 E(xc) -2508.21690 -2512.53647 -2514.54060 0.00017 0.00001 0.68890 Local -8685.33220 -4773.39112 -4736.94886 0.00174 0.00004 -316.52611 n-local -686.73829 -695.58159 -696.23137 -0.01194 -0.00066 -0.79666 augment 151.36988 165.12279 168.60122 -0.00040 -0.00012 0.26433 Kinetic 10084.68657 10307.69229 10377.43601 0.06586 0.00647 -7.89889 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.27688 -13.87139 -14.12860 -0.00000 0.00000 0.02322 ------------------------------------------------------------------------------------- Total -3.67502 1.22791 0.33656 0.00000 0.00000 -1.42904 in kB -3.90787 1.30571 0.35788 0.00000 0.00000 -1.51958 external pressure = -0.75 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1506.71 direct lattice vectors reciprocal lattice vectors 19.604008206 0.000000000 0.082715464 0.050992572 -0.061521799 0.004125044 9.802004103 8.127200591 0.041357732 0.000000000 0.123043598 0.000000000 -0.764747144 0.000000000 9.453577599 -0.000446167 0.000000000 0.105743967 length of vectors 19.604182706 12.733121548 9.484459269 0.080013687 0.123043598 0.105744908 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.145E+03 0.206E-05 0.523E+02 0.144E+03 0.751E-11 -.525E+02 0.133E+01 0.000E+00 0.248E+00 0.254E-01 -.274E-06 -.396E-02 0.145E+03 -.206E-05 -.523E+02 -.144E+03 -.698E-11 0.525E+02 -.133E+01 0.000E+00 -.248E+00 -.254E-01 0.274E-06 0.396E-02 -.155E+03 -.572E-05 0.544E+02 0.153E+03 0.127E-12 -.544E+02 0.118E+01 0.000E+00 0.362E-02 -.119E-01 0.716E-06 -.339E-02 0.155E+03 0.572E-05 -.544E+02 -.153E+03 0.151E-11 0.544E+02 -.118E+01 0.000E+00 -.362E-02 0.119E-01 -.716E-06 0.339E-02 -.414E+02 -.896E+02 -.551E+02 0.409E+02 0.886E+02 0.555E+02 0.528E+00 0.990E+00 -.348E+00 0.668E-02 -.724E-02 0.589E-02 0.414E+02 -.896E+02 0.551E+02 -.409E+02 0.886E+02 -.555E+02 -.528E+00 0.990E+00 0.348E+00 -.668E-02 -.724E-02 -.589E-02 0.414E+02 0.896E+02 0.551E+02 -.409E+02 -.886E+02 -.555E+02 -.528E+00 -.990E+00 0.348E+00 -.668E-02 0.724E-02 -.589E-02 -.414E+02 0.896E+02 -.551E+02 0.409E+02 -.886E+02 0.555E+02 0.528E+00 -.990E+00 -.348E+00 0.668E-02 0.724E-02 0.589E-02 -.392E-13 0.175E-13 -.285E-11 0.287E-12 -.131E-12 -.296E-12 -.931E-24 0.000E+00 0.165E-23 0.748E-13 0.570E-12 0.393E-13 0.758E-13 0.123E-13 -.356E-14 0.338E-12 0.170E-12 -.197E-13 0.207E-23 0.000E+00 0.165E-23 -.403E-12 -.124E-12 0.119E-12 -.532E-13 -.316E-13 -.413E-13 -.460E-12 -.117E-12 -.213E-12 0.103E-23 0.000E+00 -.662E-23 0.373E-12 -.254E-13 -.272E-12 -.810E-12 -.122E-12 0.216E-11 -.529E-13 0.332E-12 0.528E-12 -.103E-23 0.000E+00 0.000E+00 -.341E-12 -.150E-12 0.443E-12 0.565E+00 0.339E+01 -.464E+01 -.615E+00 -.299E+01 0.416E+01 -.289E-01 -.470E+00 0.503E+00 0.402E-03 -.616E-02 -.469E-03 -.565E+00 0.339E+01 0.464E+01 0.615E+00 -.299E+01 -.416E+01 0.289E-01 -.470E+00 -.503E+00 -.401E-03 -.616E-02 0.469E-03 -.565E+00 -.339E+01 0.464E+01 0.615E+00 0.299E+01 -.416E+01 0.289E-01 0.470E+00 -.503E+00 -.402E-03 0.616E-02 0.469E-03 0.565E+00 -.339E+01 -.464E+01 -.615E+00 0.299E+01 0.416E+01 -.289E-01 0.470E+00 0.503E+00 0.401E-03 0.616E-02 -.469E-03 -.468E+02 -.248E+01 0.219E+01 0.459E+02 0.132E+01 -.248E+01 0.122E+01 0.199E+01 0.417E+00 0.400E-02 -.194E-01 -.131E-02 0.468E+02 -.248E+01 -.219E+01 -.459E+02 0.132E+01 0.248E+01 -.122E+01 0.199E+01 -.417E+00 -.400E-02 -.194E-01 0.131E-02 0.468E+02 0.248E+01 -.219E+01 -.459E+02 -.132E+01 0.248E+01 -.122E+01 -.199E+01 -.417E+00 -.400E-02 0.194E-01 0.131E-02 -.468E+02 0.248E+01 0.219E+01 0.459E+02 -.132E+01 -.248E+01 0.122E+01 -.199E+01 0.417E+00 0.400E-02 0.194E-01 -.131E-02 0.542E+02 0.505E+01 0.750E+01 -.565E+02 -.422E+01 -.655E+01 0.198E+01 -.116E+01 -.926E+00 0.336E-02 -.692E-02 -.155E-02 -.542E+02 0.505E+01 -.750E+01 0.565E+02 -.422E+01 0.655E+01 -.198E+01 -.116E+01 0.926E+00 -.336E-02 -.692E-02 0.155E-02 -.542E+02 -.505E+01 -.750E+01 0.565E+02 0.422E+01 0.655E+01 -.198E+01 0.116E+01 0.926E+00 -.336E-02 0.692E-02 0.155E-02 0.542E+02 -.505E+01 0.750E+01 -.565E+02 0.422E+01 -.655E+01 0.198E+01 0.116E+01 -.926E+00 0.336E-02 0.692E-02 -.155E-02 0.982E+01 -.450E-05 -.573E+02 -.100E+02 -.297E-11 0.575E+02 0.137E+00 0.000E+00 -.241E+00 -.144E-01 0.302E-06 -.102E-02 -.982E+01 0.450E-05 0.573E+02 0.100E+02 0.352E-11 -.575E+02 -.137E+00 0.000E+00 0.241E+00 0.144E-01 -.302E-06 0.102E-02 0.668E+00 -.128E-05 0.836E+02 -.564E+00 -.188E-10 -.840E+02 -.238E+00 0.000E+00 0.339E+00 -.107E-01 0.600E-06 -.382E-02 -.668E+00 0.128E-05 -.836E+02 0.564E+00 0.191E-10 0.840E+02 0.238E+00 0.000E+00 -.339E+00 0.107E-01 -.600E-06 0.382E-02 0.980E+01 -.805E+02 0.268E+02 -.986E+01 0.806E+02 -.272E+02 -.848E-02 -.333E-02 0.367E+00 0.102E-01 -.535E-02 -.308E-02 -.980E+01 -.805E+02 -.268E+02 0.986E+01 0.806E+02 0.272E+02 0.848E-02 -.333E-02 -.367E+00 -.102E-01 -.535E-02 0.308E-02 -.980E+01 0.805E+02 -.268E+02 0.986E+01 -.806E+02 0.272E+02 0.848E-02 0.333E-02 -.367E+00 -.102E-01 0.535E-02 0.308E-02 0.980E+01 0.805E+02 0.268E+02 -.986E+01 -.806E+02 -.272E+02 -.848E-02 0.333E-02 0.367E+00 0.102E-01 0.535E-02 -.308E-02 0.114E+02 -.184E+03 0.122E+03 -.215E+02 0.218E+03 -.145E+03 0.102E+02 -.340E+02 0.232E+02 -.316E-02 -.910E-02 -.113E-02 -.114E+02 -.184E+03 -.122E+03 0.215E+02 0.218E+03 0.145E+03 -.102E+02 -.340E+02 -.232E+02 0.316E-02 -.910E-02 0.113E-02 -.114E+02 0.184E+03 -.122E+03 0.215E+02 -.218E+03 0.145E+03 -.102E+02 0.340E+02 -.232E+02 0.316E-02 0.910E-02 0.113E-02 0.114E+02 0.184E+03 0.122E+03 -.215E+02 -.218E+03 -.145E+03 0.102E+02 0.340E+02 0.232E+02 -.316E-02 0.910E-02 -.113E-02 0.102E+02 0.192E+03 0.129E+03 -.197E+02 -.225E+03 -.156E+03 0.940E+01 0.338E+02 0.262E+02 -.188E-02 -.255E-01 -.492E-02 -.102E+02 0.192E+03 -.129E+03 0.197E+02 -.225E+03 0.156E+03 -.940E+01 0.338E+02 -.262E+02 0.188E-02 -.255E-01 0.492E-02 -.102E+02 -.192E+03 -.129E+03 0.197E+02 0.225E+03 0.156E+03 -.940E+01 -.338E+02 -.262E+02 0.188E-02 0.255E-01 0.492E-02 0.102E+02 -.192E+03 0.129E+03 -.197E+02 0.225E+03 -.156E+03 0.940E+01 -.338E+02 0.262E+02 -.188E-02 0.255E-01 -.492E-02 0.306E+02 0.283E+02 -.214E+03 -.423E+02 -.337E+02 0.254E+03 0.116E+02 0.534E+01 -.399E+02 0.116E-02 -.213E-01 0.612E-02 -.306E+02 0.283E+02 0.214E+03 0.423E+02 -.337E+02 -.254E+03 -.116E+02 0.534E+01 0.399E+02 -.116E-02 -.213E-01 -.612E-02 -.306E+02 -.283E+02 0.214E+03 0.423E+02 0.337E+02 -.254E+03 -.116E+02 -.534E+01 0.399E+02 -.116E-02 0.213E-01 -.612E-02 0.306E+02 -.283E+02 -.214E+03 -.423E+02 0.337E+02 0.254E+03 0.116E+02 -.534E+01 -.399E+02 0.116E-02 0.213E-01 0.612E-02 -.350E+01 -.202E+03 0.838E+02 -.377E+01 0.238E+03 -.981E+02 0.739E+01 -.358E+02 0.143E+02 0.622E-02 -.116E-01 -.313E-02 0.350E+01 -.202E+03 -.838E+02 0.377E+01 0.238E+03 0.981E+02 -.739E+01 -.358E+02 -.143E+02 -.622E-02 -.116E-01 0.313E-02 0.350E+01 0.202E+03 -.838E+02 0.377E+01 -.238E+03 0.981E+02 -.739E+01 0.358E+02 -.143E+02 -.622E-02 0.116E-01 0.313E-02 -.350E+01 0.202E+03 0.838E+02 -.377E+01 -.238E+03 -.981E+02 0.739E+01 0.358E+02 0.143E+02 0.622E-02 0.116E-01 -.313E-02 0.343E+01 0.193E+03 0.998E+02 -.124E+02 -.227E+03 -.116E+03 0.905E+01 0.341E+02 0.164E+02 -.470E-02 -.312E-02 -.195E-02 -.343E+01 0.193E+03 -.998E+02 0.124E+02 -.227E+03 0.116E+03 -.905E+01 0.341E+02 -.164E+02 0.470E-02 -.312E-02 0.195E-02 -.343E+01 -.193E+03 -.998E+02 0.124E+02 0.227E+03 0.116E+03 -.905E+01 -.341E+02 -.164E+02 0.470E-02 0.312E-02 0.195E-02 0.343E+01 -.193E+03 0.998E+02 -.124E+02 0.227E+03 -.116E+03 0.905E+01 -.341E+02 0.164E+02 -.470E-02 0.312E-02 -.195E-02 0.167E+02 -.166E+02 -.218E+03 -.280E+02 0.209E+02 0.255E+03 0.113E+02 -.429E+01 -.373E+02 -.392E-02 -.101E-01 0.361E-02 -.167E+02 -.166E+02 0.218E+03 0.280E+02 0.209E+02 -.255E+03 -.113E+02 -.429E+01 0.373E+02 0.392E-02 -.101E-01 -.361E-02 -.167E+02 0.166E+02 0.218E+03 0.280E+02 -.209E+02 -.255E+03 -.113E+02 0.429E+01 0.373E+02 0.392E-02 0.101E-01 -.361E-02 0.167E+02 0.166E+02 -.218E+03 -.280E+02 -.209E+02 0.255E+03 0.113E+02 0.429E+01 -.373E+02 -.392E-02 0.101E-01 0.361E-02 -.246E+03 -.476E+02 -.105E+02 0.285E+03 0.541E+02 0.142E+02 -.398E+02 -.651E+01 -.378E+01 0.110E-01 -.120E-01 0.866E-03 0.246E+03 -.476E+02 0.105E+02 -.285E+03 0.541E+02 -.142E+02 0.398E+02 -.651E+01 0.378E+01 -.110E-01 -.120E-01 -.865E-03 0.246E+03 0.476E+02 0.105E+02 -.285E+03 -.541E+02 -.142E+02 0.398E+02 0.651E+01 0.378E+01 -.110E-01 0.120E-01 -.866E-03 -.246E+03 0.476E+02 -.105E+02 0.285E+03 -.541E+02 0.142E+02 -.398E+02 0.651E+01 -.378E+01 0.110E-01 0.120E-01 0.865E-03 -.277E+03 0.190E+02 -.695E+01 0.324E+03 -.198E+02 0.877E+01 -.463E+02 0.775E+00 -.187E+01 -.334E-02 -.254E-02 0.119E-02 0.277E+03 0.190E+02 0.695E+01 -.324E+03 -.198E+02 -.877E+01 0.463E+02 0.775E+00 0.187E+01 0.334E-02 -.254E-02 -.119E-02 0.277E+03 -.190E+02 0.695E+01 -.324E+03 0.198E+02 -.877E+01 0.463E+02 -.775E+00 0.187E+01 0.334E-02 0.254E-02 -.119E-02 -.277E+03 -.190E+02 -.695E+01 0.324E+03 0.198E+02 0.877E+01 -.463E+02 -.775E+00 -.187E+01 -.334E-02 0.254E-02 0.119E-02 -.217E+02 0.132E-06 -.102E+03 0.876E+01 -.570E-11 0.651E+02 0.134E+02 0.000E+00 0.374E+02 -.164E-02 -.568E-06 0.103E-01 0.217E+02 -.132E-06 0.102E+03 -.876E+01 0.648E-11 -.651E+02 -.134E+02 0.000E+00 -.374E+02 0.164E-02 0.568E-06 -.103E-01 0.233E+02 -.123E-05 -.797E+02 -.297E+02 0.530E-11 0.445E+02 0.623E+01 0.000E+00 0.353E+02 -.156E-02 -.395E-06 0.863E-02 -.233E+02 0.123E-05 0.797E+02 0.297E+02 -.621E-11 -.445E+02 -.623E+01 0.000E+00 -.353E+02 0.156E-02 0.395E-06 -.863E-02 0.237E+02 0.564E+02 0.497E+01 -.274E+02 -.235E+02 -.144E+02 0.340E+01 -.330E+02 0.935E+01 -.806E-02 -.573E-02 -.149E-02 -.237E+02 0.564E+02 -.497E+01 0.274E+02 -.235E+02 0.144E+02 -.340E+01 -.330E+02 -.935E+01 0.806E-02 -.573E-02 0.149E-02 -.237E+02 -.564E+02 -.497E+01 0.274E+02 0.235E+02 0.144E+02 -.340E+01 0.330E+02 -.935E+01 0.806E-02 0.573E-02 0.149E-02 0.237E+02 -.564E+02 0.497E+01 -.274E+02 0.235E+02 -.144E+02 0.340E+01 0.330E+02 0.935E+01 -.806E-02 0.573E-02 -.149E-02 -.117E+02 -.888E+02 0.960E+02 -.583E+01 0.606E+02 -.120E+03 0.177E+02 0.284E+02 0.240E+02 0.417E-02 -.114E-01 -.632E-02 0.117E+02 -.888E+02 -.960E+02 0.583E+01 0.606E+02 0.120E+03 -.177E+02 0.284E+02 -.240E+02 -.417E-02 -.114E-01 0.632E-02 0.117E+02 0.888E+02 -.960E+02 0.583E+01 -.606E+02 0.120E+03 -.177E+02 -.284E+02 -.240E+02 -.417E-02 0.114E-01 0.632E-02 -.117E+02 0.888E+02 0.960E+02 -.583E+01 -.606E+02 -.120E+03 0.177E+02 -.284E+02 0.240E+02 0.417E-02 0.114E-01 -.632E-02 -.232E+02 0.685E+02 0.110E+03 0.156E+02 -.348E+02 -.131E+03 0.780E+01 -.340E+02 0.217E+02 -.307E-02 -.174E-01 -.747E-02 0.232E+02 0.685E+02 -.110E+03 -.156E+02 -.348E+02 0.131E+03 -.780E+01 -.340E+02 -.217E+02 0.307E-02 -.174E-01 0.747E-02 0.232E+02 -.685E+02 -.110E+03 -.156E+02 0.348E+02 0.131E+03 -.780E+01 0.340E+02 -.217E+02 0.307E-02 0.174E-01 0.747E-02 -.232E+02 -.685E+02 0.110E+03 0.156E+02 0.348E+02 -.131E+03 0.780E+01 0.340E+02 0.217E+02 -.307E-02 0.174E-01 -.747E-02 -.180E+02 0.465E+02 -.337E+02 0.394E+02 -.262E+02 0.489E+02 -.217E+02 -.203E+02 -.154E+02 -.882E-02 -.685E-02 -.142E-02 0.180E+02 0.465E+02 0.337E+02 -.394E+02 -.262E+02 -.489E+02 0.217E+02 -.203E+02 0.154E+02 0.882E-02 -.685E-02 0.142E-02 0.180E+02 -.465E+02 0.337E+02 -.394E+02 0.262E+02 -.489E+02 0.217E+02 0.203E+02 0.154E+02 0.882E-02 0.685E-02 0.142E-02 -.180E+02 -.465E+02 -.337E+02 0.394E+02 0.262E+02 0.489E+02 -.217E+02 0.203E+02 -.154E+02 -.882E-02 0.685E-02 -.142E-02 0.809E+01 -.269E-05 -.517E+02 -.373E+02 0.361E-11 0.302E+02 0.295E+02 0.000E+00 0.216E+02 0.152E-01 -.384E-06 0.918E-02 -.809E+01 0.269E-05 0.517E+02 0.373E+02 -.353E-11 -.302E+02 -.295E+02 0.000E+00 -.216E+02 -.152E-01 0.384E-06 -.918E-02 -.774E+02 -.345E-05 -.405E+02 0.853E+02 -.925E-12 0.420E+02 -.775E+01 0.000E+00 -.171E+01 -.217E-02 -.386E-07 0.124E-02 0.774E+02 0.345E-05 0.405E+02 -.853E+02 0.106E-11 -.420E+02 0.775E+01 0.000E+00 0.171E+01 0.217E-02 0.386E-07 -.124E-02 0.314E+02 0.150E-05 -.888E+02 -.357E+02 -.146E-11 0.963E+02 0.413E+01 0.000E+00 -.732E+01 0.360E-03 -.114E-06 0.869E-03 -.314E+02 -.150E-05 0.888E+02 0.357E+02 0.157E-11 -.963E+02 -.413E+01 0.000E+00 0.732E+01 -.360E-03 0.114E-06 -.869E-03 -.518E+02 0.206E-05 -.270E+02 0.582E+02 0.881E-12 0.291E+02 -.650E+01 0.424E-21 -.179E+01 0.318E-02 -.959E-07 0.223E-02 0.518E+02 -.206E-05 0.270E+02 -.582E+02 -.100E-11 -.291E+02 0.650E+01 -.424E-21 0.179E+01 -.318E-02 0.959E-07 -.223E-02 0.487E+02 0.575E-06 -.837E+02 -.531E+02 0.174E-12 0.901E+02 0.468E+01 0.169E-20 -.667E+01 -.154E-02 -.326E-07 0.271E-02 -.487E+02 -.575E-06 0.837E+02 0.531E+02 -.330E-12 -.901E+02 -.468E+01 -.169E-20 0.667E+01 0.154E-02 0.326E-07 -.271E-02 -.389E+02 0.306E+02 -.454E+02 0.436E+02 -.328E+02 0.503E+02 -.474E+01 0.219E+01 -.489E+01 -.968E-03 -.161E-03 0.635E-03 0.389E+02 0.306E+02 0.454E+02 -.436E+02 -.328E+02 -.503E+02 0.474E+01 0.219E+01 0.489E+01 0.968E-03 -.161E-03 -.635E-03 0.389E+02 -.306E+02 0.454E+02 -.436E+02 0.328E+02 -.503E+02 0.474E+01 -.219E+01 0.489E+01 0.968E-03 0.161E-03 -.635E-03 -.389E+02 -.306E+02 -.454E+02 0.436E+02 0.328E+02 0.503E+02 -.474E+01 -.219E+01 -.489E+01 -.968E-03 0.161E-03 0.635E-03 0.446E+02 0.636E+02 0.204E+02 -.489E+02 -.692E+02 -.221E+02 0.463E+01 0.578E+01 0.182E+01 -.242E-02 -.189E-02 -.649E-03 -.446E+02 0.636E+02 -.204E+02 0.489E+02 -.692E+02 0.221E+02 -.463E+01 0.578E+01 -.182E+01 0.242E-02 -.189E-02 0.649E-03 -.446E+02 -.636E+02 -.204E+02 0.489E+02 0.692E+02 0.221E+02 -.463E+01 -.578E+01 -.182E+01 0.242E-02 0.189E-02 0.649E-03 0.446E+02 -.636E+02 0.204E+02 -.489E+02 0.692E+02 -.221E+02 0.463E+01 -.578E+01 0.182E+01 -.242E-02 0.189E-02 -.649E-03 -.714E+02 -.323E+02 0.139E+02 0.790E+02 0.335E+02 -.144E+02 -.747E+01 -.137E+01 0.415E+00 0.126E-03 -.200E-02 -.749E-03 0.714E+02 -.323E+02 -.139E+02 -.790E+02 0.335E+02 0.144E+02 0.747E+01 -.137E+01 -.415E+00 -.126E-03 -.200E-02 0.749E-03 0.714E+02 0.323E+02 -.139E+02 -.790E+02 -.335E+02 0.144E+02 0.747E+01 0.137E+01 -.415E+00 -.126E-03 0.200E-02 0.749E-03 -.714E+02 0.323E+02 0.139E+02 0.790E+02 -.335E+02 -.144E+02 -.747E+01 0.137E+01 0.415E+00 0.126E-03 0.200E-02 -.749E-03 0.218E+02 -.596E+02 -.136E+02 -.255E+02 0.654E+02 0.184E+02 0.344E+01 -.603E+01 -.437E+01 0.115E-02 -.309E-02 -.205E-02 -.218E+02 -.596E+02 0.136E+02 0.255E+02 0.654E+02 -.184E+02 -.344E+01 -.603E+01 0.437E+01 -.115E-02 -.309E-02 0.205E-02 -.218E+02 0.596E+02 0.136E+02 0.255E+02 -.654E+02 -.184E+02 -.344E+01 0.603E+01 0.437E+01 -.115E-02 0.309E-02 0.205E-02 0.218E+02 0.596E+02 -.136E+02 -.255E+02 -.654E+02 0.184E+02 0.344E+01 0.603E+01 -.437E+01 0.115E-02 0.309E-02 -.205E-02 -.687E+02 0.440E+02 0.161E+02 0.751E+02 -.474E+02 -.162E+02 -.685E+01 0.354E+01 0.188E+00 -.168E-02 -.129E-02 -.117E-02 0.687E+02 0.440E+02 -.161E+02 -.751E+02 -.474E+02 0.162E+02 0.685E+01 0.354E+01 -.188E+00 0.168E-02 -.129E-02 0.117E-02 0.687E+02 -.440E+02 -.161E+02 -.751E+02 0.474E+02 0.162E+02 0.685E+01 -.354E+01 -.188E+00 0.168E-02 0.129E-02 0.117E-02 -.687E+02 -.440E+02 0.161E+02 0.751E+02 0.474E+02 -.162E+02 -.685E+01 -.354E+01 0.188E+00 -.168E-02 0.129E-02 -.117E-02 0.431E+02 0.499E+02 -.483E+01 -.480E+02 -.541E+02 0.857E+01 0.521E+01 0.475E+01 -.364E+01 0.296E-03 -.108E-02 -.157E-02 -.431E+02 0.499E+02 0.483E+01 0.480E+02 -.541E+02 -.857E+01 -.521E+01 0.475E+01 0.364E+01 -.296E-03 -.108E-02 0.157E-02 -.431E+02 -.499E+02 0.483E+01 0.480E+02 0.541E+02 -.857E+01 -.521E+01 -.475E+01 0.364E+01 -.296E-03 0.108E-02 0.157E-02 0.431E+02 -.499E+02 -.483E+01 -.480E+02 0.541E+02 0.857E+01 0.521E+01 -.475E+01 -.364E+01 0.296E-03 0.108E-02 -.157E-02 -.174E+01 0.818E+02 0.989E+00 0.237E+01 -.896E+02 -.203E+01 -.571E+00 0.769E+01 0.110E+01 -.220E-02 0.133E-03 0.490E-04 0.174E+01 0.818E+02 -.989E+00 -.237E+01 -.896E+02 0.203E+01 0.571E+00 0.769E+01 -.110E+01 0.220E-02 0.133E-03 -.490E-04 0.174E+01 -.818E+02 -.989E+00 -.237E+01 0.896E+02 0.203E+01 0.571E+00 -.769E+01 -.110E+01 0.220E-02 -.133E-03 -.490E-04 -.174E+01 -.818E+02 0.989E+00 0.237E+01 0.896E+02 -.203E+01 -.571E+00 -.769E+01 0.110E+01 -.220E-02 -.133E-03 0.490E-04 0.442E+02 -.136E+02 0.221E+02 -.508E+02 0.158E+02 -.258E+02 0.660E+01 -.222E+01 0.373E+01 -.108E-03 -.206E-02 0.199E-03 -.442E+02 -.136E+02 -.221E+02 0.508E+02 0.158E+02 0.258E+02 -.660E+01 -.222E+01 -.373E+01 0.109E-03 -.206E-02 -.199E-03 -.442E+02 0.136E+02 -.221E+02 0.508E+02 -.158E+02 0.258E+02 -.660E+01 0.222E+01 -.373E+01 0.108E-03 0.206E-02 -.199E-03 0.442E+02 0.136E+02 0.221E+02 -.508E+02 -.158E+02 -.258E+02 0.660E+01 0.222E+01 0.373E+01 -.109E-03 0.206E-02 0.199E-03 -.638E+02 -.756E-06 0.168E+02 0.713E+02 0.453E-12 -.196E+02 -.729E+01 -.169E-20 0.251E+01 0.199E-02 -.714E-07 0.134E-02 0.638E+02 0.756E-06 -.168E+02 -.713E+02 -.441E-12 0.196E+02 0.729E+01 0.169E-20 -.251E+01 -.199E-02 0.714E-07 -.134E-02 0.304E+01 0.256E-06 -.802E+02 -.296E+01 0.921E-12 0.885E+02 -.292E+00 -.169E-20 -.814E+01 0.200E-02 -.545E-07 0.169E-03 -.304E+01 -.256E-06 0.802E+02 0.296E+01 -.227E-12 -.885E+02 0.292E+00 0.169E-20 0.814E+01 -.200E-02 0.545E-07 -.169E-03 ----------------------------------------------------------------------------------------------- -.117E-09 -.110E-09 0.259E-09 -.130E-12 -.342E-13 -.696E-12 0.311E-13 0.133E-13 -.888E-14 -.835E-11 0.254E-11 0.374E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24964 -0.00000 4.02250 0.096405 0.000000 0.035952 5.58962 -0.00000 5.51379 -0.096405 0.000000 -0.035952 3.07139 -0.00000 8.89603 0.030428 0.000000 -0.025717 15.76787 -0.00000 0.64027 -0.030428 0.000000 0.025717 22.77449 4.98195 8.09872 0.009403 0.009163 -0.068793 15.66878 4.98195 1.52029 -0.009403 0.009163 0.068793 5.86677 3.14525 1.47894 -0.009403 -0.009163 0.068793 12.97249 3.14525 8.05736 0.009403 -0.009163 -0.068793 9.41963 -0.00000 4.76815 -0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51863 4.06360 4.74747 -0.000000 0.000000 -0.000000 14.32063 4.06360 4.78883 -0.000000 0.000000 -0.000000 19.41621 4.03966 2.42423 -0.070102 -0.070781 0.023916 19.02706 4.03966 7.19478 0.070102 -0.070781 -0.023916 9.22506 4.08754 7.15342 0.070102 0.070781 -0.023916 9.61420 4.08754 2.38287 -0.070102 0.070781 0.023916 21.10727 5.37448 4.97426 0.277120 0.805869 0.123431 17.33600 5.37448 4.64475 -0.277120 0.805869 -0.123431 7.53399 2.75272 4.60339 -0.277120 -0.805869 -0.123431 11.30527 2.75272 4.93290 0.277120 -0.805869 0.123431 16.91937 2.72593 9.40128 -0.314098 -0.330465 0.010528 21.52390 2.72593 0.21772 0.314098 -0.330465 -0.010528 11.72190 5.40127 0.17637 0.314098 0.330465 -0.010528 7.11736 5.40127 9.35993 -0.314098 0.330465 0.010528 3.94638 -0.00000 2.60847 -0.068147 0.000000 0.015279 14.89288 -0.00000 6.92782 0.068147 0.000000 -0.015279 2.24666 -0.00000 5.89113 -0.149446 0.000000 -0.113914 16.59260 -0.00000 3.64516 0.149446 0.000000 0.113914 23.00296 6.33941 1.38619 -0.090578 0.049187 0.007824 15.44031 6.33941 8.23282 0.090578 0.049187 -0.007824 5.63830 1.78779 8.19146 0.090578 -0.049187 -0.007824 13.20096 1.78779 1.34483 -0.090578 -0.049187 0.007824 20.31070 3.78169 8.74175 -0.031137 -0.005383 0.019839 18.13257 3.78169 0.87726 0.031137 -0.005383 -0.019839 8.33057 4.34552 0.83590 0.031137 0.005383 -0.019839 10.50869 4.34552 8.70039 -0.031137 0.005383 0.019839 20.69326 4.36334 4.00226 -0.094130 -0.190004 -0.179163 17.75001 4.36334 5.61674 0.094130 -0.190004 0.179163 7.94801 3.76386 5.57539 0.094130 0.190004 0.179163 10.89125 3.76386 3.96091 -0.094130 0.190004 -0.179163 20.56896 5.08389 6.32128 -0.126310 -0.050053 0.113502 17.87431 5.08389 3.29773 0.126310 -0.050053 -0.113502 8.07230 3.04332 3.25637 0.126310 0.050053 -0.113502 10.76696 3.04332 6.27993 -0.126310 0.050053 0.113502 20.68028 6.74740 4.54997 0.047076 -0.340641 0.004332 17.76299 6.74740 5.06904 -0.047076 -0.340641 -0.004332 7.96098 1.37980 5.02768 -0.047076 0.340641 -0.004332 10.87828 1.37980 4.50861 0.047076 0.340641 0.004332 20.27021 1.38982 9.19497 0.032781 0.193452 0.060931 18.17305 1.38982 0.42404 -0.032781 0.193452 -0.060931 8.37105 6.73738 0.38268 -0.032781 -0.193452 -0.060931 10.46821 6.73738 9.15361 0.032781 -0.193452 0.060931 20.98802 2.99180 1.59032 -0.033318 -0.037081 0.116960 17.45525 2.99180 8.02869 0.033318 -0.037081 -0.116960 7.65325 5.13540 7.98733 0.033318 0.037081 -0.116960 11.18601 5.13540 1.54896 -0.033318 0.037081 0.116960 22.59892 5.42231 5.07227 -0.015990 -0.032163 -0.033012 15.84435 5.42231 4.54674 0.015990 -0.032163 0.033012 6.04235 2.70489 4.50538 0.015990 0.032163 0.033012 12.79691 2.70489 5.03091 -0.015990 0.032163 -0.033012 3.39508 2.69967 0.18456 -0.030743 -0.021867 -0.022697 15.44418 2.69967 9.35173 0.030743 -0.021867 0.022697 25.24619 5.42753 9.39309 0.030743 0.021867 0.022697 13.19708 5.42753 0.22592 -0.030743 0.021867 -0.022697 0.60363 -0.00000 2.03078 0.431652 0.000000 0.534949 18.23563 -0.00000 7.50551 -0.431652 0.000000 -0.534949 9.69910 -0.00000 6.88875 -0.095052 0.000000 0.144013 9.14016 -0.00000 2.64755 0.095052 0.000000 -0.144013 3.66144 2.79902 6.19969 -0.227846 -0.077921 -0.164670 15.17782 2.79902 3.33661 0.227846 -0.077921 0.164670 24.97983 5.32818 3.37796 0.227846 0.077921 0.164670 13.46344 5.32818 6.24104 -0.227846 0.077921 -0.164670 19.97891 5.77344 1.47499 0.246986 0.156255 0.098520 18.46436 5.77344 8.14402 -0.246986 0.156255 -0.098520 8.66235 2.35376 8.10266 -0.246986 -0.156255 -0.098520 10.17691 2.35376 1.43363 0.246986 -0.156255 0.098520 19.50966 2.21711 6.23952 0.218217 -0.237309 0.236392 18.93361 2.21711 3.37948 -0.218217 -0.237309 -0.236392 9.13161 5.91009 3.33813 -0.218217 0.237309 -0.236392 9.70765 5.91009 6.19817 0.218217 0.237309 0.236392 3.60128 3.03375 3.25180 -0.292977 0.015283 -0.224374 15.23798 3.03375 6.28449 0.292977 0.015283 0.224374 25.03999 5.09345 6.32585 0.292977 -0.015283 0.224374 13.40328 5.09345 3.29316 -0.292977 -0.015283 -0.224374 11.99951 -0.00000 7.98591 0.276497 0.000000 0.156564 6.83975 -0.00000 1.55039 -0.276497 0.000000 -0.156564 1.56471 -0.00000 2.26707 0.119537 0.000000 -0.216091 17.27455 -0.00000 7.26922 -0.119537 0.000000 0.216091 0.13917 -0.00000 2.88528 -0.184592 0.000000 0.142145 18.70009 -0.00000 6.65101 0.184592 0.000000 -0.142145 10.66829 -0.00000 7.19556 -0.091439 0.000000 0.326585 8.17097 -0.00000 2.34073 0.091439 0.000000 -0.326585 9.14884 -0.00000 7.69905 0.200417 0.000000 -0.274973 9.69042 -0.00000 1.83724 -0.200417 0.000000 0.274973 4.31870 2.46642 6.88136 -0.056890 -0.073721 -0.011907 14.52056 2.46642 2.65494 0.056890 -0.073721 0.011907 24.32257 5.66079 2.69630 0.056890 0.073721 0.011907 14.12070 5.66079 6.92271 -0.056890 0.073721 -0.011907 3.07005 2.03204 5.97442 0.346025 0.213804 0.117431 15.76921 2.03204 3.56188 -0.346025 0.213804 -0.117431 25.57122 6.09516 3.60323 -0.346025 -0.213804 -0.117431 12.87205 6.09516 6.01577 0.346025 -0.213804 0.117431 20.95152 5.97258 1.44082 0.083703 -0.203497 -0.055313 17.49175 5.97258 8.17819 -0.083703 -0.203497 0.055313 7.68975 2.15462 8.13683 -0.083703 0.203497 0.055313 11.14951 2.15462 1.39946 0.083703 0.203497 -0.055313 19.59549 6.50567 1.99048 -0.203957 -0.206850 0.406601 18.84777 6.50567 7.62853 0.203957 -0.206850 -0.406601 9.04577 1.62153 7.58717 0.203957 0.206850 -0.406601 9.79349 1.62153 1.94912 -0.203957 0.206850 0.406601 20.38414 1.74564 6.23431 -0.441533 0.195192 0.026334 18.05913 1.74564 3.38470 0.441533 0.195192 -0.026334 8.25712 6.38156 3.34335 0.441533 -0.195192 -0.026334 10.58214 6.38156 6.19295 -0.441533 -0.195192 0.026334 18.88872 1.59896 6.68792 0.258046 0.545081 0.120057 19.55455 1.59896 2.93109 -0.258046 0.545081 -0.120057 9.75254 6.52824 2.88973 -0.258046 -0.545081 -0.120057 9.08672 6.52824 6.64656 0.258046 -0.545081 0.120057 3.66508 2.05859 3.10573 0.084216 -0.028897 0.072761 15.17418 2.05859 6.43056 -0.084216 -0.028897 -0.072761 24.97619 6.06861 6.47192 -0.084216 0.028897 -0.072761 13.46708 6.06861 3.14709 0.084216 0.028897 0.072761 22.37565 3.29830 2.86265 0.112045 -0.046519 0.060639 16.06762 3.29830 6.75636 -0.112045 -0.046519 -0.060639 6.26561 4.82890 6.71500 -0.112045 0.046519 -0.060639 12.57365 4.82890 2.82129 0.112045 0.046519 0.060639 12.94053 -0.00000 7.68414 0.159417 0.000000 -0.337998 5.89873 -0.00000 1.85215 -0.159417 0.000000 0.337998 12.05189 -0.00000 8.96556 -0.213326 0.000000 0.146706 6.78737 -0.00000 0.57074 0.213326 0.000000 -0.146706 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.9759956697 eV energy without entropy= -686.9759956697 energy(sigma->0) = -686.97599567 d Force = 0.2370335E+00[-0.195E+00, 0.669E+00] d Energy = 0.2519696E+00-0.149E-01 d Force =-0.7056495E+02[-0.713E+02,-0.698E+02] d Ewald =-0.6215259E+02-0.841E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.251970 1 .order -0.249130 -0.691141 0.192881 (g-gl).g = 0.111E+01 g.g = 0.110E+01 gl.gl = 0.132E+01 g(Force) = 0.106E+01 g(Stress)= 0.371E-01 ortho =-0.564E-03 gamma = 0.84594 trial = 0.62940 opt step = 0.49412 (harmonic = 0.49207) maximal distance =0.03068359 next E = -686.996696 (d E = -0.27267) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) :-0.2076063E-01 (-0.3781880E+00) number of electron 559.9999967 magnetization augmentation part 35.1514701 magnetization free energy = -0.674838212208E+03 energy without entropy= -0.674838212208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5735579E-02 (-0.8838442E-02) number of electron 559.9999967 magnetization augmentation part 35.1454583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0661 1.0661 free energy = -0.674843947787E+03 energy without entropy= -0.674843947787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1131900E-02 (-0.3066262E-03) number of electron 559.9999967 magnetization augmentation part 35.1383110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6523 1.0734 2.2312 free energy = -0.674842815887E+03 energy without entropy= -0.674842815887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2482085E-03 (-0.1628228E-03) number of electron 559.9999967 magnetization augmentation part 35.1385663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4946 2.4331 1.0254 1.0254 free energy = -0.674842567678E+03 energy without entropy= -0.674842567678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.1316884E-04 (-0.2958880E-04) number of electron 559.9999967 magnetization augmentation part 35.1397610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4049 2.5264 1.1464 1.1464 0.8003 free energy = -0.674842554510E+03 energy without entropy= -0.674842554510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.3128298E-05 (-0.5428882E-05) number of electron 559.9999967 magnetization augmentation part 35.1397610 magnetization free energy = -0.674842551381E+03 energy without entropy= -0.674842551381E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1896 2 -35.1896 3 -34.8804 4 -34.8804 5 -34.8650 6 -34.8650 7 -34.8650 8 -34.8650 9 -39.1551 10 -39.1290 11 -38.8213 12 -38.8213 13 -38.6865 14 -38.6865 15 -38.6865 16 -38.6865 17 -94.8782 18 -94.8782 19 -94.8782 20 -94.8782 21 -94.6259 22 -94.6259 23 -94.6259 24 -94.6259 25 -93.7972 26 -93.7972 27 -93.5887 28 -93.5887 29 -93.2165 30 -93.2165 31 -93.2165 32 -93.2165 33 -74.2000 34 -74.2000 35 -74.2000 36 -74.2000 37 -74.4200 38 -74.4200 39 -74.4200 40 -74.4200 41 -74.4154 42 -74.4154 43 -74.4154 44 -74.4154 45 -74.4295 46 -74.4295 47 -74.4295 48 -74.4295 49 -74.2824 50 -74.2824 51 -74.2824 52 -74.2824 53 -74.3339 54 -74.3339 55 -74.3339 56 -74.3339 57 -74.4156 58 -74.4156 59 -74.4156 60 -74.4156 61 -73.9257 62 -73.9257 63 -73.9257 64 -73.9257 65 -76.4937 66 -76.4937 67 -75.8913 68 -75.8913 69 -75.0469 70 -75.0469 71 -75.0469 72 -75.0469 73 -74.7374 74 -74.7374 75 -74.7374 76 -74.7374 77 -75.0442 78 -75.0442 79 -75.0442 80 -75.0442 81 -75.0617 82 -75.0617 83 -75.0617 84 -75.0617 85 -75.3702 86 -75.3702 87 -39.6602 88 -39.6602 89 -40.6239 90 -40.6239 91 -38.5508 92 -38.5508 93 -40.2265 94 -40.2265 95 -38.2137 96 -38.2137 97 -38.2137 98 -38.2137 99 -38.6033 100 -38.6033 101 -38.6033 102 -38.6033 103 -38.0757 104 -38.0758 105 -38.0757 106 -38.0758 107 -38.8133 108 -38.8133 109 -38.8133 110 -38.8133 111 -38.6136 112 -38.6137 113 -38.6136 114 -38.6137 115 -39.0349 116 -39.0349 117 -39.0349 118 -39.0349 119 -38.5574 120 -38.5574 121 -38.5574 122 -38.5574 123 -38.3526 124 -38.3526 125 -38.3526 126 -38.3526 127 -38.8098 128 -38.8098 129 -38.9423 130 -38.9423 E-fermi : -0.1398 XC(G=0): -8.6013 alpha+bet : -7.8167 Fermi energy: -0.1398234324 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9150 2.00000 2 -27.9150 2.00000 3 -27.6242 2.00000 4 -27.6239 2.00000 5 -27.6019 2.00000 6 -27.6015 2.00000 7 -27.5945 2.00000 8 -27.5945 2.00000 9 -23.3110 2.00000 10 -23.3007 2.00000 11 -23.2453 2.00000 12 -23.2421 2.00000 13 -23.0313 2.00000 14 -23.0230 2.00000 15 -22.9698 2.00000 16 -22.9633 2.00000 17 -21.2865 2.00000 18 -21.2743 2.00000 19 -20.7550 2.00000 20 -20.7398 2.00000 21 -19.9308 2.00000 22 -19.9288 2.00000 23 -19.8116 2.00000 24 -19.8100 2.00000 25 -19.8081 2.00000 26 -19.7503 2.00000 27 -19.7455 2.00000 28 -19.7297 2.00000 29 -19.7148 2.00000 30 -19.6823 2.00000 31 -19.6330 2.00000 32 -19.6313 2.00000 33 -19.5830 2.00000 34 -19.5774 2.00000 35 -19.5667 2.00000 36 -19.5071 2.00000 37 -19.4727 2.00000 38 -19.4142 2.00000 39 -19.1814 2.00000 40 -19.1695 2.00000 41 -19.1651 2.00000 42 -19.1564 2.00000 43 -19.0700 2.00000 44 -19.0490 2.00000 45 -19.0472 2.00000 46 -19.0243 2.00000 47 -18.9712 2.00000 48 -18.9339 2.00000 49 -18.9170 2.00000 50 -18.9159 2.00000 51 -18.8825 2.00000 52 -18.8791 2.00000 53 -18.8647 2.00000 54 -18.8562 2.00000 55 -18.8225 2.00000 56 -18.8201 2.00000 57 -18.8067 2.00000 58 -18.7689 2.00000 59 -18.6887 2.00000 60 -18.6750 2.00000 61 -18.6328 2.00000 62 -18.6210 2.00000 63 -13.4070 2.00000 64 -13.4058 2.00000 65 -13.1615 2.00000 66 -13.1605 2.00000 67 -12.9570 2.00000 68 -12.9542 2.00000 69 -12.8254 2.00000 70 -12.8243 2.00000 71 -11.4416 2.00000 72 -11.4412 2.00000 73 -11.4178 2.00000 74 -11.4149 2.00000 75 -11.4001 2.00000 76 -11.4001 2.00000 77 -11.2004 2.00000 78 -11.1980 2.00000 79 -11.1639 2.00000 80 -11.1624 2.00000 81 -11.1585 2.00000 82 -11.1486 2.00000 83 -11.1460 2.00000 84 -11.1381 2.00000 85 -11.1314 2.00000 86 -11.1289 2.00000 87 -11.1056 2.00000 88 -11.1040 2.00000 89 -11.0995 2.00000 90 -11.0929 2.00000 91 -11.0929 2.00000 92 -11.0850 2.00000 93 -11.0702 2.00000 94 -11.0681 2.00000 95 -9.4612 2.00000 96 -9.2515 2.00000 97 -9.2324 2.00000 98 -9.1647 2.00000 99 -9.1577 2.00000 100 -9.0372 2.00000 101 -9.0095 2.00000 102 -8.7992 2.00000 103 -8.7814 2.00000 104 -8.6956 2.00000 105 -8.6562 2.00000 106 -8.5884 2.00000 107 -7.8554 2.00000 108 -7.8245 2.00000 109 -7.8134 2.00000 110 -7.7697 2.00000 111 -7.6731 2.00000 112 -7.6303 2.00000 113 -7.5752 2.00000 114 -7.5719 2.00000 115 -7.5487 2.00000 116 -7.5248 2.00000 117 -7.4803 2.00000 118 -7.4723 2.00000 119 -7.4647 2.00000 120 -7.4141 2.00000 121 -7.3955 2.00000 122 -7.3843 2.00000 123 -7.2904 2.00000 124 -7.2320 2.00000 125 -7.0459 2.00000 126 -7.0125 2.00000 127 -6.9346 2.00000 128 -6.9124 2.00000 129 -6.7494 2.00000 130 -6.7212 2.00000 131 -6.6386 2.00000 132 -6.6188 2.00000 133 -6.5801 2.00000 134 -6.5537 2.00000 135 -6.5524 2.00000 136 -6.3877 2.00000 137 -6.3263 2.00000 138 -6.2983 2.00000 139 -6.2293 2.00000 140 -6.2071 2.00000 141 -6.1654 2.00000 142 -6.1235 2.00000 143 -6.0801 2.00000 144 -6.0766 2.00000 145 -5.9322 2.00000 146 -5.9155 2.00000 147 -5.8784 2.00000 148 -5.8782 2.00000 149 -5.8780 2.00000 150 -5.7747 2.00000 151 -5.6980 2.00000 152 -5.6332 2.00000 153 -5.3010 2.00000 154 -5.2749 2.00000 155 -4.9962 2.00000 156 -4.9245 2.00000 157 -4.8911 2.00000 158 -4.7019 2.00000 159 -4.6667 2.00000 160 -4.6570 2.00000 161 -4.6215 2.00000 162 -4.5083 2.00000 163 -4.4511 2.00000 164 -4.4330 2.00000 165 -4.2956 2.00000 166 -4.2814 2.00000 167 -4.2743 2.00000 168 -4.1227 2.00000 169 -4.0984 2.00000 170 -3.9716 2.00000 171 -3.7004 2.00000 172 -3.6872 2.00000 173 -3.5748 2.00000 174 -3.5569 2.00000 175 -3.5018 2.00000 176 -3.4389 2.00000 177 -3.3966 2.00000 178 -3.3643 2.00000 179 -3.3104 2.00000 180 -3.2954 2.00000 181 -3.2482 2.00000 182 -3.2256 2.00000 183 -3.1991 2.00000 184 -3.1758 2.00000 185 -3.1266 2.00000 186 -3.0956 2.00000 187 -3.0914 2.00000 188 -3.0907 2.00000 189 -3.0561 2.00000 190 -3.0205 2.00000 191 -2.9753 2.00000 192 -2.9545 2.00000 193 -2.9486 2.00000 194 -2.9254 2.00000 195 -2.8641 2.00000 196 -2.8172 2.00000 197 -2.7903 2.00000 198 -2.7781 2.00000 199 -2.7770 2.00000 200 -2.7518 2.00000 201 -2.6846 2.00000 202 -2.6730 2.00000 203 -2.6097 2.00000 204 -2.5886 2.00000 205 -2.5431 2.00000 206 -2.5065 2.00000 207 -2.5046 2.00000 208 -2.4828 2.00000 209 -2.4536 2.00000 210 -2.4513 2.00000 211 -2.3779 2.00000 212 -2.3605 2.00000 213 -2.3247 2.00000 214 -2.3143 2.00000 215 -2.2954 2.00000 216 -2.2746 2.00000 217 -2.2416 2.00000 218 -2.2108 2.00000 219 -2.1994 2.00000 220 -2.1774 2.00000 221 -2.1684 2.00000 222 -2.1644 2.00000 223 -2.1354 2.00000 224 -2.1035 2.00000 225 -1.8227 2.00000 226 -1.8166 2.00000 227 -1.8145 2.00000 228 -1.7735 2.00000 229 -1.6967 2.00000 230 -1.6653 2.00000 231 -1.5920 2.00000 232 -1.5871 2.00000 233 -1.5831 2.00000 234 -1.5295 2.00000 235 -1.4734 2.00000 236 -1.4611 2.00000 237 -1.4439 2.00000 238 -1.4269 2.00000 239 -1.4086 2.00000 240 -1.3878 2.00000 241 -1.3718 2.00000 242 -1.3404 2.00000 243 -1.2919 2.00000 244 -1.2827 2.00000 245 -1.1835 2.00000 246 -1.1505 2.00000 247 -1.1433 2.00000 248 -1.1252 2.00000 249 -1.0678 2.00000 250 -1.0417 2.00000 251 -1.0315 2.00000 252 -1.0261 2.00000 253 -0.9949 2.00000 254 -0.9848 2.00000 255 -0.9713 2.00000 256 -0.9348 2.00000 257 -0.9292 2.00000 258 -0.9285 2.00000 259 -0.8776 2.00000 260 -0.8555 2.00000 261 -0.8504 2.00000 262 -0.8436 2.00000 263 -0.8176 2.00000 264 -0.7934 2.00000 265 -0.7768 2.00000 266 -0.7310 2.00000 267 -0.7102 2.00000 268 -0.7100 2.00000 269 -0.6949 2.00000 270 -0.6612 2.00000 271 -0.6611 2.00000 272 -0.6303 2.00000 273 -0.6139 2.00000 274 -0.6088 2.00000 275 -0.5097 2.00000 276 -0.5085 2.00000 277 -0.4886 2.00000 278 -0.4663 2.00000 279 -0.4358 2.00000 280 -0.3993 2.00000 281 4.2587 0.00000 282 4.8924 0.00000 283 5.5539 0.00000 284 5.8802 0.00000 285 5.8927 0.00000 286 6.1224 0.00000 287 6.4336 0.00000 288 6.4340 0.00000 289 6.4914 0.00000 290 6.5209 0.00000 291 6.9283 0.00000 292 7.0318 0.00000 293 7.0959 0.00000 294 7.1827 0.00000 295 7.2026 0.00000 296 7.2962 0.00000 297 7.3555 0.00000 298 7.3582 0.00000 299 7.3980 0.00000 300 7.5687 0.00000 301 7.6140 0.00000 302 7.6293 0.00000 303 7.6784 0.00000 304 7.6937 0.00000 305 7.7281 0.00000 306 7.8096 0.00000 307 7.8492 0.00000 308 7.8550 0.00000 309 7.8751 0.00000 310 7.8966 0.00000 311 7.9585 0.00000 312 8.0091 0.00000 313 8.0109 0.00000 314 8.0494 0.00000 315 8.1390 0.00000 316 8.1743 0.00000 317 8.2004 0.00000 318 8.2036 0.00000 319 8.2133 0.00000 320 8.2150 0.00000 321 8.2340 0.00000 322 8.2620 0.00000 323 8.2983 0.00000 324 8.3863 0.00000 325 8.4015 0.00000 326 8.4067 0.00000 327 8.4476 0.00000 328 8.4656 0.00000 329 8.4888 0.00000 330 8.5257 0.00000 331 8.5967 0.00000 332 8.6122 0.00000 333 8.7247 0.00000 334 8.7304 0.00000 335 8.7389 0.00000 336 8.7564 0.00000 337 8.8276 0.00000 338 8.8804 0.00000 339 8.8984 0.00000 340 8.9157 0.00000 341 8.9496 0.00000 342 8.9621 0.00000 343 9.0069 0.00000 344 9.0228 0.00000 345 9.0526 0.00000 346 9.0949 0.00000 347 9.1282 0.00000 348 9.1294 0.00000 349 9.1417 0.00000 350 9.2049 0.00000 351 9.2376 0.00000 352 9.2407 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9150 2.00000 2 -27.9150 2.00000 3 -27.6240 2.00000 4 -27.6240 2.00000 5 -27.6017 2.00000 6 -27.6017 2.00000 7 -27.5945 2.00000 8 -27.5945 2.00000 9 -23.3101 2.00000 10 -23.3016 2.00000 11 -23.2462 2.00000 12 -23.2411 2.00000 13 -23.0319 2.00000 14 -23.0224 2.00000 15 -22.9691 2.00000 16 -22.9639 2.00000 17 -21.2864 2.00000 18 -21.2744 2.00000 19 -20.7550 2.00000 20 -20.7399 2.00000 21 -19.9308 2.00000 22 -19.9290 2.00000 23 -19.8159 2.00000 24 -19.8096 2.00000 25 -19.8018 2.00000 26 -19.7549 2.00000 27 -19.7491 2.00000 28 -19.7239 2.00000 29 -19.7108 2.00000 30 -19.6864 2.00000 31 -19.6335 2.00000 32 -19.6323 2.00000 33 -19.5799 2.00000 34 -19.5788 2.00000 35 -19.5666 2.00000 36 -19.5066 2.00000 37 -19.4725 2.00000 38 -19.4149 2.00000 39 -19.1790 2.00000 40 -19.1688 2.00000 41 -19.1663 2.00000 42 -19.1593 2.00000 43 -19.0698 2.00000 44 -19.0492 2.00000 45 -19.0462 2.00000 46 -19.0242 2.00000 47 -18.9743 2.00000 48 -18.9320 2.00000 49 -18.9175 2.00000 50 -18.9117 2.00000 51 -18.8806 2.00000 52 -18.8786 2.00000 53 -18.8709 2.00000 54 -18.8564 2.00000 55 -18.8220 2.00000 56 -18.8203 2.00000 57 -18.8055 2.00000 58 -18.7688 2.00000 59 -18.6882 2.00000 60 -18.6753 2.00000 61 -18.6333 2.00000 62 -18.6208 2.00000 63 -13.4065 2.00000 64 -13.4063 2.00000 65 -13.1612 2.00000 66 -13.1608 2.00000 67 -12.9562 2.00000 68 -12.9551 2.00000 69 -12.8252 2.00000 70 -12.8242 2.00000 71 -11.4420 2.00000 72 -11.4410 2.00000 73 -11.4168 2.00000 74 -11.4158 2.00000 75 -11.4001 2.00000 76 -11.4000 2.00000 77 -11.1995 2.00000 78 -11.1994 2.00000 79 -11.1634 2.00000 80 -11.1633 2.00000 81 -11.1535 2.00000 82 -11.1533 2.00000 83 -11.1437 2.00000 84 -11.1427 2.00000 85 -11.1290 2.00000 86 -11.1280 2.00000 87 -11.1066 2.00000 88 -11.1064 2.00000 89 -11.0937 2.00000 90 -11.0934 2.00000 91 -11.0912 2.00000 92 -11.0909 2.00000 93 -11.0688 2.00000 94 -11.0686 2.00000 95 -9.4327 2.00000 96 -9.3178 2.00000 97 -9.2009 2.00000 98 -9.1886 2.00000 99 -9.1510 2.00000 100 -9.0663 2.00000 101 -8.9021 2.00000 102 -8.7982 2.00000 103 -8.7684 2.00000 104 -8.7676 2.00000 105 -8.6686 2.00000 106 -8.5764 2.00000 107 -7.8488 2.00000 108 -7.8225 2.00000 109 -7.8188 2.00000 110 -7.7730 2.00000 111 -7.6540 2.00000 112 -7.6439 2.00000 113 -7.5896 2.00000 114 -7.5552 2.00000 115 -7.5351 2.00000 116 -7.5233 2.00000 117 -7.4787 2.00000 118 -7.4735 2.00000 119 -7.4555 2.00000 120 -7.4382 2.00000 121 -7.4006 2.00000 122 -7.3794 2.00000 123 -7.2716 2.00000 124 -7.2396 2.00000 125 -7.0270 2.00000 126 -7.0074 2.00000 127 -6.9802 2.00000 128 -6.9627 2.00000 129 -6.7190 2.00000 130 -6.7041 2.00000 131 -6.6426 2.00000 132 -6.6288 2.00000 133 -6.5685 2.00000 134 -6.5575 2.00000 135 -6.4825 2.00000 136 -6.3891 2.00000 137 -6.3848 2.00000 138 -6.3119 2.00000 139 -6.2236 2.00000 140 -6.1905 2.00000 141 -6.1828 2.00000 142 -6.1243 2.00000 143 -6.0789 2.00000 144 -6.0747 2.00000 145 -5.9225 2.00000 146 -5.9068 2.00000 147 -5.9008 2.00000 148 -5.8798 2.00000 149 -5.8529 2.00000 150 -5.7815 2.00000 151 -5.6837 2.00000 152 -5.6468 2.00000 153 -5.2911 2.00000 154 -5.2906 2.00000 155 -4.9452 2.00000 156 -4.9403 2.00000 157 -4.8919 2.00000 158 -4.7559 2.00000 159 -4.6787 2.00000 160 -4.6217 2.00000 161 -4.6128 2.00000 162 -4.5106 2.00000 163 -4.4649 2.00000 164 -4.3888 2.00000 165 -4.3324 2.00000 166 -4.3025 2.00000 167 -4.2403 2.00000 168 -4.1393 2.00000 169 -4.1120 2.00000 170 -3.9776 2.00000 171 -3.6390 2.00000 172 -3.6345 2.00000 173 -3.6204 2.00000 174 -3.6087 2.00000 175 -3.4784 2.00000 176 -3.4507 2.00000 177 -3.4089 2.00000 178 -3.3785 2.00000 179 -3.3653 2.00000 180 -3.2990 2.00000 181 -3.2156 2.00000 182 -3.2112 2.00000 183 -3.1554 2.00000 184 -3.1519 2.00000 185 -3.1283 2.00000 186 -3.1162 2.00000 187 -3.1041 2.00000 188 -3.0821 2.00000 189 -3.0734 2.00000 190 -3.0463 2.00000 191 -2.9757 2.00000 192 -2.9524 2.00000 193 -2.9290 2.00000 194 -2.9207 2.00000 195 -2.8670 2.00000 196 -2.8516 2.00000 197 -2.8113 2.00000 198 -2.7851 2.00000 199 -2.7551 2.00000 200 -2.7473 2.00000 201 -2.6689 2.00000 202 -2.6544 2.00000 203 -2.6246 2.00000 204 -2.5674 2.00000 205 -2.5194 2.00000 206 -2.4984 2.00000 207 -2.4754 2.00000 208 -2.4611 2.00000 209 -2.4319 2.00000 210 -2.4210 2.00000 211 -2.3998 2.00000 212 -2.3750 2.00000 213 -2.3531 2.00000 214 -2.3294 2.00000 215 -2.2898 2.00000 216 -2.2841 2.00000 217 -2.2402 2.00000 218 -2.2165 2.00000 219 -2.1983 2.00000 220 -2.1917 2.00000 221 -2.1659 2.00000 222 -2.1653 2.00000 223 -2.1359 2.00000 224 -2.1155 2.00000 225 -1.8416 2.00000 226 -1.8203 2.00000 227 -1.7878 2.00000 228 -1.7857 2.00000 229 -1.6853 2.00000 230 -1.6833 2.00000 231 -1.5936 2.00000 232 -1.5857 2.00000 233 -1.5602 2.00000 234 -1.5598 2.00000 235 -1.4605 2.00000 236 -1.4531 2.00000 237 -1.4513 2.00000 238 -1.4421 2.00000 239 -1.3999 2.00000 240 -1.3895 2.00000 241 -1.3529 2.00000 242 -1.3428 2.00000 243 -1.2941 2.00000 244 -1.2858 2.00000 245 -1.2228 2.00000 246 -1.1576 2.00000 247 -1.1288 2.00000 248 -1.0960 2.00000 249 -1.0454 2.00000 250 -1.0425 2.00000 251 -1.0378 2.00000 252 -1.0156 2.00000 253 -1.0032 2.00000 254 -0.9907 2.00000 255 -0.9706 2.00000 256 -0.9634 2.00000 257 -0.9388 2.00000 258 -0.9140 2.00000 259 -0.8888 2.00000 260 -0.8635 2.00000 261 -0.8336 2.00000 262 -0.8285 2.00000 263 -0.8126 2.00000 264 -0.8066 2.00000 265 -0.7403 2.00000 266 -0.7360 2.00000 267 -0.7244 2.00000 268 -0.6979 2.00000 269 -0.6853 2.00000 270 -0.6822 2.00000 271 -0.6647 2.00000 272 -0.6286 2.00000 273 -0.6181 2.00000 274 -0.6131 2.00000 275 -0.5606 2.00000 276 -0.4850 2.00000 277 -0.4758 2.00000 278 -0.4521 2.00000 279 -0.4286 2.00000 280 -0.4207 2.00000 281 4.5754 0.00000 282 4.5763 0.00000 283 5.5971 0.00000 284 5.7811 0.00000 285 5.7898 0.00000 286 6.0717 0.00000 287 6.3688 0.00000 288 6.3958 0.00000 289 6.6764 0.00000 290 6.7210 0.00000 291 6.8727 0.00000 292 7.0310 0.00000 293 7.1582 0.00000 294 7.1814 0.00000 295 7.2645 0.00000 296 7.2999 0.00000 297 7.3673 0.00000 298 7.3843 0.00000 299 7.4560 0.00000 300 7.5506 0.00000 301 7.5692 0.00000 302 7.6184 0.00000 303 7.6201 0.00000 304 7.6731 0.00000 305 7.7679 0.00000 306 7.7709 0.00000 307 7.8153 0.00000 308 7.8252 0.00000 309 7.8588 0.00000 310 7.8964 0.00000 311 7.9357 0.00000 312 7.9820 0.00000 313 8.0135 0.00000 314 8.0813 0.00000 315 8.0975 0.00000 316 8.1307 0.00000 317 8.1724 0.00000 318 8.1831 0.00000 319 8.2198 0.00000 320 8.2509 0.00000 321 8.2540 0.00000 322 8.2796 0.00000 323 8.3501 0.00000 324 8.3590 0.00000 325 8.4122 0.00000 326 8.4269 0.00000 327 8.4936 0.00000 328 8.4986 0.00000 329 8.5315 0.00000 330 8.5885 0.00000 331 8.6120 0.00000 332 8.6512 0.00000 333 8.7015 0.00000 334 8.7040 0.00000 335 8.7550 0.00000 336 8.7746 0.00000 337 8.7844 0.00000 338 8.8011 0.00000 339 8.8619 0.00000 340 8.8654 0.00000 341 8.9022 0.00000 342 8.9157 0.00000 343 9.0077 0.00000 344 9.0308 0.00000 345 9.0610 0.00000 346 9.0947 0.00000 347 9.1509 0.00000 348 9.1651 0.00000 349 9.1973 0.00000 350 9.2183 0.00000 351 9.2240 0.00000 352 9.2438 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9150 2.00000 2 -27.9150 2.00000 3 -27.6242 2.00000 4 -27.6239 2.00000 5 -27.6019 2.00000 6 -27.6015 2.00000 7 -27.5945 2.00000 8 -27.5945 2.00000 9 -23.3091 2.00000 10 -23.3026 2.00000 11 -23.2473 2.00000 12 -23.2401 2.00000 13 -23.0325 2.00000 14 -23.0218 2.00000 15 -22.9686 2.00000 16 -22.9645 2.00000 17 -21.2864 2.00000 18 -21.2745 2.00000 19 -20.7549 2.00000 20 -20.7399 2.00000 21 -19.9306 2.00000 22 -19.9292 2.00000 23 -19.8172 2.00000 24 -19.8100 2.00000 25 -19.7978 2.00000 26 -19.7565 2.00000 27 -19.7563 2.00000 28 -19.7167 2.00000 29 -19.7060 2.00000 30 -19.6920 2.00000 31 -19.6347 2.00000 32 -19.6320 2.00000 33 -19.5806 2.00000 34 -19.5773 2.00000 35 -19.5666 2.00000 36 -19.5071 2.00000 37 -19.4724 2.00000 38 -19.4151 2.00000 39 -19.1748 2.00000 40 -19.1698 2.00000 41 -19.1650 2.00000 42 -19.1648 2.00000 43 -19.0702 2.00000 44 -19.0501 2.00000 45 -19.0441 2.00000 46 -19.0236 2.00000 47 -18.9782 2.00000 48 -18.9281 2.00000 49 -18.9170 2.00000 50 -18.9106 2.00000 51 -18.8818 2.00000 52 -18.8798 2.00000 53 -18.8713 2.00000 54 -18.8567 2.00000 55 -18.8214 2.00000 56 -18.8213 2.00000 57 -18.8051 2.00000 58 -18.7687 2.00000 59 -18.6876 2.00000 60 -18.6757 2.00000 61 -18.6339 2.00000 62 -18.6204 2.00000 63 -13.4072 2.00000 64 -13.4056 2.00000 65 -13.1611 2.00000 66 -13.1608 2.00000 67 -12.9560 2.00000 68 -12.9553 2.00000 69 -12.8262 2.00000 70 -12.8231 2.00000 71 -11.4423 2.00000 72 -11.4409 2.00000 73 -11.4167 2.00000 74 -11.4159 2.00000 75 -11.4002 2.00000 76 -11.3999 2.00000 77 -11.2006 2.00000 78 -11.1974 2.00000 79 -11.1636 2.00000 80 -11.1624 2.00000 81 -11.1582 2.00000 82 -11.1497 2.00000 83 -11.1456 2.00000 84 -11.1391 2.00000 85 -11.1325 2.00000 86 -11.1285 2.00000 87 -11.1057 2.00000 88 -11.1038 2.00000 89 -11.1012 2.00000 90 -11.0936 2.00000 91 -11.0919 2.00000 92 -11.0843 2.00000 93 -11.0701 2.00000 94 -11.0682 2.00000 95 -9.4595 2.00000 96 -9.2465 2.00000 97 -9.2230 2.00000 98 -9.1635 2.00000 99 -9.1560 2.00000 100 -9.0563 2.00000 101 -8.9772 2.00000 102 -8.8179 2.00000 103 -8.7800 2.00000 104 -8.7418 2.00000 105 -8.6819 2.00000 106 -8.5285 2.00000 107 -7.8479 2.00000 108 -7.8273 2.00000 109 -7.8135 2.00000 110 -7.7827 2.00000 111 -7.6582 2.00000 112 -7.5961 2.00000 113 -7.5789 2.00000 114 -7.5563 2.00000 115 -7.5488 2.00000 116 -7.5185 2.00000 117 -7.5140 2.00000 118 -7.4923 2.00000 119 -7.4596 2.00000 120 -7.4114 2.00000 121 -7.4096 2.00000 122 -7.3981 2.00000 123 -7.2910 2.00000 124 -7.2250 2.00000 125 -7.0351 2.00000 126 -6.9927 2.00000 127 -6.9589 2.00000 128 -6.9187 2.00000 129 -6.7915 2.00000 130 -6.7532 2.00000 131 -6.6117 2.00000 132 -6.5866 2.00000 133 -6.5846 2.00000 134 -6.5141 2.00000 135 -6.4764 2.00000 136 -6.4194 2.00000 137 -6.4042 2.00000 138 -6.3082 2.00000 139 -6.2215 2.00000 140 -6.2003 2.00000 141 -6.1696 2.00000 142 -6.1191 2.00000 143 -6.0848 2.00000 144 -6.0697 2.00000 145 -5.9409 2.00000 146 -5.9132 2.00000 147 -5.8888 2.00000 148 -5.8681 2.00000 149 -5.8462 2.00000 150 -5.7804 2.00000 151 -5.6707 2.00000 152 -5.6618 2.00000 153 -5.3477 2.00000 154 -5.2294 2.00000 155 -4.9652 2.00000 156 -4.9183 2.00000 157 -4.8699 2.00000 158 -4.7753 2.00000 159 -4.6922 2.00000 160 -4.6094 2.00000 161 -4.5930 2.00000 162 -4.5911 2.00000 163 -4.3996 2.00000 164 -4.3857 2.00000 165 -4.3410 2.00000 166 -4.2863 2.00000 167 -4.2811 2.00000 168 -4.1290 2.00000 169 -4.1182 2.00000 170 -3.9695 2.00000 171 -3.6944 2.00000 172 -3.6886 2.00000 173 -3.6001 2.00000 174 -3.5589 2.00000 175 -3.4659 2.00000 176 -3.4507 2.00000 177 -3.4197 2.00000 178 -3.3813 2.00000 179 -3.3455 2.00000 180 -3.3108 2.00000 181 -3.2190 2.00000 182 -3.2057 2.00000 183 -3.1780 2.00000 184 -3.1265 2.00000 185 -3.1100 2.00000 186 -3.1061 2.00000 187 -3.0865 2.00000 188 -3.0848 2.00000 189 -3.0561 2.00000 190 -3.0341 2.00000 191 -2.9752 2.00000 192 -2.9699 2.00000 193 -2.9330 2.00000 194 -2.8973 2.00000 195 -2.8835 2.00000 196 -2.8547 2.00000 197 -2.7939 2.00000 198 -2.7880 2.00000 199 -2.7629 2.00000 200 -2.7276 2.00000 201 -2.6777 2.00000 202 -2.6341 2.00000 203 -2.5808 2.00000 204 -2.5479 2.00000 205 -2.5433 2.00000 206 -2.5429 2.00000 207 -2.5350 2.00000 208 -2.4786 2.00000 209 -2.4682 2.00000 210 -2.4066 2.00000 211 -2.3758 2.00000 212 -2.3610 2.00000 213 -2.3427 2.00000 214 -2.3397 2.00000 215 -2.3250 2.00000 216 -2.2485 2.00000 217 -2.2437 2.00000 218 -2.2313 2.00000 219 -2.1843 2.00000 220 -2.1682 2.00000 221 -2.1680 2.00000 222 -2.1673 2.00000 223 -2.1460 2.00000 224 -2.1048 2.00000 225 -1.8521 2.00000 226 -1.8384 2.00000 227 -1.8097 2.00000 228 -1.7605 2.00000 229 -1.6854 2.00000 230 -1.6617 2.00000 231 -1.5877 2.00000 232 -1.5857 2.00000 233 -1.5848 2.00000 234 -1.5309 2.00000 235 -1.4603 2.00000 236 -1.4588 2.00000 237 -1.4582 2.00000 238 -1.4465 2.00000 239 -1.3991 2.00000 240 -1.3811 2.00000 241 -1.3626 2.00000 242 -1.3305 2.00000 243 -1.3219 2.00000 244 -1.2899 2.00000 245 -1.2575 2.00000 246 -1.1479 2.00000 247 -1.1130 2.00000 248 -1.0660 2.00000 249 -1.0447 2.00000 250 -1.0425 2.00000 251 -1.0409 2.00000 252 -1.0353 2.00000 253 -1.0209 2.00000 254 -1.0098 2.00000 255 -0.9589 2.00000 256 -0.9486 2.00000 257 -0.9016 2.00000 258 -0.9013 2.00000 259 -0.8953 2.00000 260 -0.8400 2.00000 261 -0.8308 2.00000 262 -0.8262 2.00000 263 -0.8258 2.00000 264 -0.7910 2.00000 265 -0.7649 2.00000 266 -0.7364 2.00000 267 -0.7317 2.00000 268 -0.7130 2.00000 269 -0.7106 2.00000 270 -0.6945 2.00000 271 -0.6551 2.00000 272 -0.6137 2.00000 273 -0.6122 2.00000 274 -0.6121 2.00000 275 -0.5367 2.00000 276 -0.5169 2.00000 277 -0.5012 2.00000 278 -0.4498 2.00000 279 -0.4307 2.00000 280 -0.3900 2.00000 281 4.6433 0.00000 282 4.6913 0.00000 283 5.1997 0.00000 284 5.7423 0.00000 285 6.0470 0.00000 286 6.1334 0.00000 287 6.2785 0.00000 288 6.3183 0.00000 289 6.5668 0.00000 290 6.7138 0.00000 291 7.1132 0.00000 292 7.1206 0.00000 293 7.1364 0.00000 294 7.1382 0.00000 295 7.3058 0.00000 296 7.3655 0.00000 297 7.3656 0.00000 298 7.3851 0.00000 299 7.4537 0.00000 300 7.4655 0.00000 301 7.5839 0.00000 302 7.5945 0.00000 303 7.6442 0.00000 304 7.7203 0.00000 305 7.7364 0.00000 306 7.8015 0.00000 307 7.8223 0.00000 308 7.8499 0.00000 309 7.8503 0.00000 310 7.9125 0.00000 311 7.9483 0.00000 312 7.9792 0.00000 313 7.9843 0.00000 314 8.0515 0.00000 315 8.1229 0.00000 316 8.1459 0.00000 317 8.1567 0.00000 318 8.1846 0.00000 319 8.2554 0.00000 320 8.2583 0.00000 321 8.2650 0.00000 322 8.2790 0.00000 323 8.2800 0.00000 324 8.3566 0.00000 325 8.3945 0.00000 326 8.4874 0.00000 327 8.4889 0.00000 328 8.5109 0.00000 329 8.5370 0.00000 330 8.5773 0.00000 331 8.6039 0.00000 332 8.6182 0.00000 333 8.6481 0.00000 334 8.6959 0.00000 335 8.7011 0.00000 336 8.7149 0.00000 337 8.7768 0.00000 338 8.8287 0.00000 339 8.8747 0.00000 340 8.8849 0.00000 341 8.9122 0.00000 342 8.9669 0.00000 343 8.9758 0.00000 344 8.9768 0.00000 345 8.9876 0.00000 346 9.0477 0.00000 347 9.0808 0.00000 348 9.1311 0.00000 349 9.1623 0.00000 350 9.2099 0.00000 351 9.2330 0.00000 352 9.2723 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9150 2.00000 2 -27.9150 2.00000 3 -27.6242 2.00000 4 -27.6239 2.00000 5 -27.6019 2.00000 6 -27.6015 2.00000 7 -27.5945 2.00000 8 -27.5945 2.00000 9 -23.3106 2.00000 10 -23.3003 2.00000 11 -23.2450 2.00000 12 -23.2418 2.00000 13 -23.0317 2.00000 14 -23.0234 2.00000 15 -22.9699 2.00000 16 -22.9634 2.00000 17 -21.2830 2.00000 18 -21.2778 2.00000 19 -20.7492 2.00000 20 -20.7456 2.00000 21 -19.9299 2.00000 22 -19.9297 2.00000 23 -19.8219 2.00000 24 -19.8159 2.00000 25 -19.8060 2.00000 26 -19.7522 2.00000 27 -19.7348 2.00000 28 -19.7212 2.00000 29 -19.7125 2.00000 30 -19.6827 2.00000 31 -19.6325 2.00000 32 -19.6309 2.00000 33 -19.5828 2.00000 34 -19.5822 2.00000 35 -19.5751 2.00000 36 -19.4895 2.00000 37 -19.4813 2.00000 38 -19.4021 2.00000 39 -19.1790 2.00000 40 -19.1718 2.00000 41 -19.1687 2.00000 42 -19.1556 2.00000 43 -19.0689 2.00000 44 -19.0500 2.00000 45 -19.0467 2.00000 46 -19.0284 2.00000 47 -18.9742 2.00000 48 -18.9338 2.00000 49 -18.9226 2.00000 50 -18.9105 2.00000 51 -18.8812 2.00000 52 -18.8787 2.00000 53 -18.8701 2.00000 54 -18.8558 2.00000 55 -18.8231 2.00000 56 -18.8221 2.00000 57 -18.8049 2.00000 58 -18.7688 2.00000 59 -18.6878 2.00000 60 -18.6745 2.00000 61 -18.6325 2.00000 62 -18.6206 2.00000 63 -13.4149 2.00000 64 -13.4142 2.00000 65 -13.1496 2.00000 66 -13.1493 2.00000 67 -12.9578 2.00000 68 -12.9549 2.00000 69 -12.8260 2.00000 70 -12.8234 2.00000 71 -11.4432 2.00000 72 -11.4418 2.00000 73 -11.4173 2.00000 74 -11.4155 2.00000 75 -11.4035 2.00000 76 -11.4029 2.00000 77 -11.2013 2.00000 78 -11.1987 2.00000 79 -11.1619 2.00000 80 -11.1606 2.00000 81 -11.1583 2.00000 82 -11.1485 2.00000 83 -11.1460 2.00000 84 -11.1381 2.00000 85 -11.1317 2.00000 86 -11.1285 2.00000 87 -11.1057 2.00000 88 -11.1039 2.00000 89 -11.1011 2.00000 90 -11.0928 2.00000 91 -11.0918 2.00000 92 -11.0859 2.00000 93 -11.0704 2.00000 94 -11.0678 2.00000 95 -9.3738 2.00000 96 -9.1834 2.00000 97 -9.1752 2.00000 98 -9.1565 2.00000 99 -9.1452 2.00000 100 -9.0944 2.00000 101 -8.9496 2.00000 102 -8.8589 2.00000 103 -8.8252 2.00000 104 -8.7625 2.00000 105 -8.7451 2.00000 106 -8.7008 2.00000 107 -7.8400 2.00000 108 -7.8178 2.00000 109 -7.8148 2.00000 110 -7.7864 2.00000 111 -7.6546 2.00000 112 -7.6319 2.00000 113 -7.5821 2.00000 114 -7.5543 2.00000 115 -7.5450 2.00000 116 -7.5255 2.00000 117 -7.4829 2.00000 118 -7.4578 2.00000 119 -7.4275 2.00000 120 -7.4233 2.00000 121 -7.3978 2.00000 122 -7.3894 2.00000 123 -7.3100 2.00000 124 -7.2101 2.00000 125 -7.0780 2.00000 126 -7.0197 2.00000 127 -6.8707 2.00000 128 -6.8379 2.00000 129 -6.7548 2.00000 130 -6.7266 2.00000 131 -6.6460 2.00000 132 -6.6243 2.00000 133 -6.5575 2.00000 134 -6.4738 2.00000 135 -6.4653 2.00000 136 -6.3843 2.00000 137 -6.3306 2.00000 138 -6.3042 2.00000 139 -6.2779 2.00000 140 -6.2537 2.00000 141 -6.2353 2.00000 142 -6.1246 2.00000 143 -6.1058 2.00000 144 -6.0943 2.00000 145 -5.9363 2.00000 146 -5.9337 2.00000 147 -5.9022 2.00000 148 -5.8817 2.00000 149 -5.8541 2.00000 150 -5.7529 2.00000 151 -5.6938 2.00000 152 -5.6274 2.00000 153 -5.2590 2.00000 154 -5.2448 2.00000 155 -5.0057 2.00000 156 -4.9222 2.00000 157 -4.9043 2.00000 158 -4.7024 2.00000 159 -4.6876 2.00000 160 -4.6821 2.00000 161 -4.6088 2.00000 162 -4.5587 2.00000 163 -4.3820 2.00000 164 -4.3799 2.00000 165 -4.3571 2.00000 166 -4.2859 2.00000 167 -4.2709 2.00000 168 -4.1149 2.00000 169 -4.1041 2.00000 170 -3.9906 2.00000 171 -3.7286 2.00000 172 -3.6812 2.00000 173 -3.5683 2.00000 174 -3.5173 2.00000 175 -3.5099 2.00000 176 -3.4702 2.00000 177 -3.4085 2.00000 178 -3.3774 2.00000 179 -3.3599 2.00000 180 -3.2840 2.00000 181 -3.1977 2.00000 182 -3.1957 2.00000 183 -3.1725 2.00000 184 -3.1441 2.00000 185 -3.1085 2.00000 186 -3.0928 2.00000 187 -3.0596 2.00000 188 -3.0520 2.00000 189 -3.0259 2.00000 190 -3.0134 2.00000 191 -2.9969 2.00000 192 -2.9841 2.00000 193 -2.9551 2.00000 194 -2.9297 2.00000 195 -2.8440 2.00000 196 -2.8009 2.00000 197 -2.7901 2.00000 198 -2.7849 2.00000 199 -2.7525 2.00000 200 -2.7280 2.00000 201 -2.7186 2.00000 202 -2.7087 2.00000 203 -2.6134 2.00000 204 -2.6018 2.00000 205 -2.6004 2.00000 206 -2.5830 2.00000 207 -2.5497 2.00000 208 -2.5327 2.00000 209 -2.5018 2.00000 210 -2.4479 2.00000 211 -2.4016 2.00000 212 -2.3144 2.00000 213 -2.2985 2.00000 214 -2.2951 2.00000 215 -2.2572 2.00000 216 -2.2350 2.00000 217 -2.2180 2.00000 218 -2.2090 2.00000 219 -2.1888 2.00000 220 -2.1621 2.00000 221 -2.1244 2.00000 222 -2.1016 2.00000 223 -2.0518 2.00000 224 -2.0023 2.00000 225 -1.8397 2.00000 226 -1.8311 2.00000 227 -1.8202 2.00000 228 -1.8133 2.00000 229 -1.6984 2.00000 230 -1.6805 2.00000 231 -1.5979 2.00000 232 -1.5725 2.00000 233 -1.5695 2.00000 234 -1.5388 2.00000 235 -1.5182 2.00000 236 -1.5109 2.00000 237 -1.5083 2.00000 238 -1.4484 2.00000 239 -1.4367 2.00000 240 -1.4099 2.00000 241 -1.3747 2.00000 242 -1.3344 2.00000 243 -1.2868 2.00000 244 -1.2737 2.00000 245 -1.1570 2.00000 246 -1.1488 2.00000 247 -1.1417 2.00000 248 -1.0931 2.00000 249 -1.0886 2.00000 250 -1.0364 2.00000 251 -1.0363 2.00000 252 -1.0286 2.00000 253 -1.0097 2.00000 254 -0.9936 2.00000 255 -0.9930 2.00000 256 -0.9573 2.00000 257 -0.9268 2.00000 258 -0.9260 2.00000 259 -0.8860 2.00000 260 -0.8774 2.00000 261 -0.8475 2.00000 262 -0.8132 2.00000 263 -0.7932 2.00000 264 -0.7911 2.00000 265 -0.7702 2.00000 266 -0.7697 2.00000 267 -0.7315 2.00000 268 -0.7291 2.00000 269 -0.7202 2.00000 270 -0.6975 2.00000 271 -0.6735 2.00000 272 -0.6334 2.00000 273 -0.6306 2.00000 274 -0.5859 2.00000 275 -0.5050 2.00000 276 -0.4992 2.00000 277 -0.4952 2.00000 278 -0.4689 2.00000 279 -0.4248 2.00000 280 -0.3945 2.00000 281 4.7154 0.00000 282 4.7534 0.00000 283 5.4341 0.00000 284 5.7001 0.00000 285 6.0178 0.00000 286 6.0646 0.00000 287 6.3110 0.00000 288 6.3926 0.00000 289 6.7075 0.00000 290 6.7505 0.00000 291 6.9227 0.00000 292 6.9542 0.00000 293 7.0304 0.00000 294 7.0585 0.00000 295 7.2350 0.00000 296 7.2809 0.00000 297 7.3458 0.00000 298 7.3989 0.00000 299 7.4050 0.00000 300 7.4574 0.00000 301 7.5039 0.00000 302 7.5901 0.00000 303 7.6070 0.00000 304 7.7096 0.00000 305 7.7144 0.00000 306 7.7219 0.00000 307 7.7257 0.00000 308 7.8354 0.00000 309 7.8566 0.00000 310 7.9263 0.00000 311 8.0210 0.00000 312 8.0349 0.00000 313 8.0393 0.00000 314 8.0799 0.00000 315 8.0967 0.00000 316 8.1408 0.00000 317 8.1811 0.00000 318 8.1840 0.00000 319 8.2052 0.00000 320 8.2226 0.00000 321 8.2417 0.00000 322 8.3968 0.00000 323 8.3984 0.00000 324 8.4010 0.00000 325 8.4144 0.00000 326 8.4383 0.00000 327 8.4861 0.00000 328 8.4989 0.00000 329 8.5272 0.00000 330 8.5660 0.00000 331 8.6274 0.00000 332 8.6471 0.00000 333 8.7060 0.00000 334 8.7274 0.00000 335 8.7739 0.00000 336 8.7776 0.00000 337 8.8099 0.00000 338 8.8670 0.00000 339 8.8876 0.00000 340 8.8987 0.00000 341 8.9304 0.00000 342 9.0282 0.00000 343 9.0375 0.00000 344 9.0670 0.00000 345 9.0702 0.00000 346 9.0728 0.00000 347 9.1050 0.00000 348 9.1810 0.00000 349 9.1939 0.00000 350 9.2137 0.00000 351 9.2385 0.00000 352 9.2779 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9150 2.00000 2 -27.9150 2.00000 3 -27.6240 2.00000 4 -27.6240 2.00000 5 -27.6017 2.00000 6 -27.6017 2.00000 7 -27.5945 2.00000 8 -27.5945 2.00000 9 -23.3097 2.00000 10 -23.3012 2.00000 11 -23.2461 2.00000 12 -23.2409 2.00000 13 -23.0323 2.00000 14 -23.0228 2.00000 15 -22.9694 2.00000 16 -22.9641 2.00000 17 -21.2832 2.00000 18 -21.2778 2.00000 19 -20.7493 2.00000 20 -20.7458 2.00000 21 -19.9300 2.00000 22 -19.9299 2.00000 23 -19.8282 2.00000 24 -19.8113 2.00000 25 -19.7994 2.00000 26 -19.7605 2.00000 27 -19.7357 2.00000 28 -19.7171 2.00000 29 -19.7122 2.00000 30 -19.6835 2.00000 31 -19.6332 2.00000 32 -19.6320 2.00000 33 -19.5808 2.00000 34 -19.5796 2.00000 35 -19.5779 2.00000 36 -19.4898 2.00000 37 -19.4818 2.00000 38 -19.4019 2.00000 39 -19.1771 2.00000 40 -19.1720 2.00000 41 -19.1685 2.00000 42 -19.1588 2.00000 43 -19.0688 2.00000 44 -19.0514 2.00000 45 -19.0467 2.00000 46 -19.0266 2.00000 47 -18.9759 2.00000 48 -18.9310 2.00000 49 -18.9179 2.00000 50 -18.9152 2.00000 51 -18.8833 2.00000 52 -18.8804 2.00000 53 -18.8679 2.00000 54 -18.8567 2.00000 55 -18.8222 2.00000 56 -18.8215 2.00000 57 -18.8060 2.00000 58 -18.7685 2.00000 59 -18.6877 2.00000 60 -18.6749 2.00000 61 -18.6329 2.00000 62 -18.6204 2.00000 63 -13.4148 2.00000 64 -13.4143 2.00000 65 -13.1494 2.00000 66 -13.1494 2.00000 67 -12.9568 2.00000 68 -12.9560 2.00000 69 -12.8248 2.00000 70 -12.8243 2.00000 71 -11.4431 2.00000 72 -11.4422 2.00000 73 -11.4169 2.00000 74 -11.4159 2.00000 75 -11.4033 2.00000 76 -11.4030 2.00000 77 -11.2003 2.00000 78 -11.2000 2.00000 79 -11.1616 2.00000 80 -11.1615 2.00000 81 -11.1536 2.00000 82 -11.1533 2.00000 83 -11.1436 2.00000 84 -11.1426 2.00000 85 -11.1291 2.00000 86 -11.1282 2.00000 87 -11.1067 2.00000 88 -11.1063 2.00000 89 -11.0942 2.00000 90 -11.0941 2.00000 91 -11.0907 2.00000 92 -11.0907 2.00000 93 -11.0689 2.00000 94 -11.0686 2.00000 95 -9.3745 2.00000 96 -9.1914 2.00000 97 -9.1676 2.00000 98 -9.1540 2.00000 99 -9.1343 2.00000 100 -9.0952 2.00000 101 -8.9451 2.00000 102 -8.8824 2.00000 103 -8.8264 2.00000 104 -8.7757 2.00000 105 -8.7375 2.00000 106 -8.6845 2.00000 107 -7.8248 2.00000 108 -7.8181 2.00000 109 -7.8159 2.00000 110 -7.7959 2.00000 111 -7.6520 2.00000 112 -7.6514 2.00000 113 -7.5861 2.00000 114 -7.5493 2.00000 115 -7.5480 2.00000 116 -7.4883 2.00000 117 -7.4778 2.00000 118 -7.4661 2.00000 119 -7.4567 2.00000 120 -7.4233 2.00000 121 -7.3878 2.00000 122 -7.3803 2.00000 123 -7.3297 2.00000 124 -7.1899 2.00000 125 -7.0842 2.00000 126 -7.0517 2.00000 127 -6.8707 2.00000 128 -6.8465 2.00000 129 -6.7301 2.00000 130 -6.6905 2.00000 131 -6.6383 2.00000 132 -6.6372 2.00000 133 -6.5295 2.00000 134 -6.5218 2.00000 135 -6.4825 2.00000 136 -6.3989 2.00000 137 -6.3078 2.00000 138 -6.2987 2.00000 139 -6.2772 2.00000 140 -6.2625 2.00000 141 -6.2192 2.00000 142 -6.1287 2.00000 143 -6.1176 2.00000 144 -6.0962 2.00000 145 -5.9364 2.00000 146 -5.9220 2.00000 147 -5.9188 2.00000 148 -5.8644 2.00000 149 -5.8479 2.00000 150 -5.7565 2.00000 151 -5.6766 2.00000 152 -5.6433 2.00000 153 -5.2637 2.00000 154 -5.2523 2.00000 155 -4.9677 2.00000 156 -4.9675 2.00000 157 -4.8859 2.00000 158 -4.7254 2.00000 159 -4.7056 2.00000 160 -4.6306 2.00000 161 -4.5985 2.00000 162 -4.5540 2.00000 163 -4.4377 2.00000 164 -4.3867 2.00000 165 -4.3390 2.00000 166 -4.2801 2.00000 167 -4.2656 2.00000 168 -4.1179 2.00000 169 -4.1054 2.00000 170 -4.0014 2.00000 171 -3.7246 2.00000 172 -3.6801 2.00000 173 -3.5837 2.00000 174 -3.5091 2.00000 175 -3.4649 2.00000 176 -3.4542 2.00000 177 -3.4427 2.00000 178 -3.4013 2.00000 179 -3.3519 2.00000 180 -3.2932 2.00000 181 -3.2000 2.00000 182 -3.1938 2.00000 183 -3.1331 2.00000 184 -3.1243 2.00000 185 -3.1187 2.00000 186 -3.1071 2.00000 187 -3.0652 2.00000 188 -3.0486 2.00000 189 -3.0428 2.00000 190 -3.0145 2.00000 191 -3.0093 2.00000 192 -2.9906 2.00000 193 -2.9766 2.00000 194 -2.8795 2.00000 195 -2.8628 2.00000 196 -2.8219 2.00000 197 -2.7872 2.00000 198 -2.7680 2.00000 199 -2.7364 2.00000 200 -2.7249 2.00000 201 -2.6909 2.00000 202 -2.6772 2.00000 203 -2.6485 2.00000 204 -2.6392 2.00000 205 -2.6125 2.00000 206 -2.5681 2.00000 207 -2.5464 2.00000 208 -2.5252 2.00000 209 -2.4663 2.00000 210 -2.4357 2.00000 211 -2.4042 2.00000 212 -2.3372 2.00000 213 -2.3270 2.00000 214 -2.2778 2.00000 215 -2.2579 2.00000 216 -2.2482 2.00000 217 -2.2083 2.00000 218 -2.2067 2.00000 219 -2.1771 2.00000 220 -2.1662 2.00000 221 -2.1457 2.00000 222 -2.0893 2.00000 223 -2.0656 2.00000 224 -2.0027 2.00000 225 -1.8481 2.00000 226 -1.8360 2.00000 227 -1.8229 2.00000 228 -1.8098 2.00000 229 -1.7050 2.00000 230 -1.6724 2.00000 231 -1.5894 2.00000 232 -1.5825 2.00000 233 -1.5593 2.00000 234 -1.5506 2.00000 235 -1.5249 2.00000 236 -1.5095 2.00000 237 -1.4895 2.00000 238 -1.4557 2.00000 239 -1.4406 2.00000 240 -1.4148 2.00000 241 -1.3456 2.00000 242 -1.3443 2.00000 243 -1.2889 2.00000 244 -1.2832 2.00000 245 -1.1781 2.00000 246 -1.1590 2.00000 247 -1.1330 2.00000 248 -1.0659 2.00000 249 -1.0501 2.00000 250 -1.0493 2.00000 251 -1.0360 2.00000 252 -1.0301 2.00000 253 -1.0153 2.00000 254 -1.0146 2.00000 255 -0.9900 2.00000 256 -0.9884 2.00000 257 -0.9298 2.00000 258 -0.9008 2.00000 259 -0.8870 2.00000 260 -0.8553 2.00000 261 -0.8386 2.00000 262 -0.8269 2.00000 263 -0.7975 2.00000 264 -0.7887 2.00000 265 -0.7682 2.00000 266 -0.7681 2.00000 267 -0.7326 2.00000 268 -0.7225 2.00000 269 -0.7076 2.00000 270 -0.6890 2.00000 271 -0.6829 2.00000 272 -0.6456 2.00000 273 -0.6182 2.00000 274 -0.6150 2.00000 275 -0.5461 2.00000 276 -0.4810 2.00000 277 -0.4756 2.00000 278 -0.4540 2.00000 279 -0.4238 2.00000 280 -0.4124 2.00000 281 4.7775 0.00000 282 4.8327 0.00000 283 5.3348 0.00000 284 5.5995 0.00000 285 6.0566 0.00000 286 6.1610 0.00000 287 6.2014 0.00000 288 6.2252 0.00000 289 6.6789 0.00000 290 6.8204 0.00000 291 6.8816 0.00000 292 6.9154 0.00000 293 7.1273 0.00000 294 7.1957 0.00000 295 7.2627 0.00000 296 7.3244 0.00000 297 7.3732 0.00000 298 7.3864 0.00000 299 7.4319 0.00000 300 7.4822 0.00000 301 7.5219 0.00000 302 7.5564 0.00000 303 7.6035 0.00000 304 7.7093 0.00000 305 7.7671 0.00000 306 7.7732 0.00000 307 7.7855 0.00000 308 7.8358 0.00000 309 7.8844 0.00000 310 7.9398 0.00000 311 7.9525 0.00000 312 7.9851 0.00000 313 8.0095 0.00000 314 8.0663 0.00000 315 8.0798 0.00000 316 8.1339 0.00000 317 8.1471 0.00000 318 8.1615 0.00000 319 8.2056 0.00000 320 8.2363 0.00000 321 8.2828 0.00000 322 8.3149 0.00000 323 8.3378 0.00000 324 8.3859 0.00000 325 8.3866 0.00000 326 8.4187 0.00000 327 8.4785 0.00000 328 8.4886 0.00000 329 8.5640 0.00000 330 8.5693 0.00000 331 8.6144 0.00000 332 8.6329 0.00000 333 8.6795 0.00000 334 8.7517 0.00000 335 8.7590 0.00000 336 8.7700 0.00000 337 8.8257 0.00000 338 8.8697 0.00000 339 8.8784 0.00000 340 8.8970 0.00000 341 8.9780 0.00000 342 8.9796 0.00000 343 9.0360 0.00000 344 9.0554 0.00000 345 9.0868 0.00000 346 9.0990 0.00000 347 9.1303 0.00000 348 9.1530 0.00000 349 9.2258 0.00000 350 9.2543 0.00000 351 9.2748 0.00000 352 9.2881 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9150 2.00000 2 -27.9150 2.00000 3 -27.6242 2.00000 4 -27.6239 2.00000 5 -27.6019 2.00000 6 -27.6015 2.00000 7 -27.5945 2.00000 8 -27.5945 2.00000 9 -23.3088 2.00000 10 -23.3022 2.00000 11 -23.2471 2.00000 12 -23.2399 2.00000 13 -23.0329 2.00000 14 -23.0222 2.00000 15 -22.9688 2.00000 16 -22.9647 2.00000 17 -21.2832 2.00000 18 -21.2778 2.00000 19 -20.7493 2.00000 20 -20.7458 2.00000 21 -19.9300 2.00000 22 -19.9299 2.00000 23 -19.8311 2.00000 24 -19.8093 2.00000 25 -19.7923 2.00000 26 -19.7687 2.00000 27 -19.7385 2.00000 28 -19.7135 2.00000 29 -19.7116 2.00000 30 -19.6817 2.00000 31 -19.6344 2.00000 32 -19.6318 2.00000 33 -19.5809 2.00000 34 -19.5796 2.00000 35 -19.5783 2.00000 36 -19.4902 2.00000 37 -19.4819 2.00000 38 -19.4013 2.00000 39 -19.1733 2.00000 40 -19.1728 2.00000 41 -19.1674 2.00000 42 -19.1638 2.00000 43 -19.0693 2.00000 44 -19.0528 2.00000 45 -19.0460 2.00000 46 -19.0244 2.00000 47 -18.9778 2.00000 48 -18.9284 2.00000 49 -18.9190 2.00000 50 -18.9115 2.00000 51 -18.8827 2.00000 52 -18.8785 2.00000 53 -18.8737 2.00000 54 -18.8584 2.00000 55 -18.8225 2.00000 56 -18.8195 2.00000 57 -18.8066 2.00000 58 -18.7683 2.00000 59 -18.6870 2.00000 60 -18.6752 2.00000 61 -18.6333 2.00000 62 -18.6202 2.00000 63 -13.4155 2.00000 64 -13.4137 2.00000 65 -13.1496 2.00000 66 -13.1492 2.00000 67 -12.9569 2.00000 68 -12.9557 2.00000 69 -12.8264 2.00000 70 -12.8227 2.00000 71 -11.4430 2.00000 72 -11.4425 2.00000 73 -11.4183 2.00000 74 -11.4144 2.00000 75 -11.4032 2.00000 76 -11.4032 2.00000 77 -11.2017 2.00000 78 -11.1981 2.00000 79 -11.1617 2.00000 80 -11.1608 2.00000 81 -11.1580 2.00000 82 -11.1494 2.00000 83 -11.1455 2.00000 84 -11.1391 2.00000 85 -11.1330 2.00000 86 -11.1282 2.00000 87 -11.1058 2.00000 88 -11.1036 2.00000 89 -11.1026 2.00000 90 -11.0924 2.00000 91 -11.0920 2.00000 92 -11.0853 2.00000 93 -11.0705 2.00000 94 -11.0674 2.00000 95 -9.3767 2.00000 96 -9.1829 2.00000 97 -9.1729 2.00000 98 -9.1423 2.00000 99 -9.1390 2.00000 100 -9.0819 2.00000 101 -8.9737 2.00000 102 -8.8670 2.00000 103 -8.8420 2.00000 104 -8.7626 2.00000 105 -8.7434 2.00000 106 -8.6837 2.00000 107 -7.8240 2.00000 108 -7.8107 2.00000 109 -7.8095 2.00000 110 -7.8025 2.00000 111 -7.6572 2.00000 112 -7.6203 2.00000 113 -7.5883 2.00000 114 -7.5854 2.00000 115 -7.5227 2.00000 116 -7.5073 2.00000 117 -7.4867 2.00000 118 -7.4730 2.00000 119 -7.4353 2.00000 120 -7.4247 2.00000 121 -7.4167 2.00000 122 -7.4037 2.00000 123 -7.2974 2.00000 124 -7.1918 2.00000 125 -7.0589 2.00000 126 -7.0430 2.00000 127 -6.8934 2.00000 128 -6.8108 2.00000 129 -6.7647 2.00000 130 -6.7048 2.00000 131 -6.6334 2.00000 132 -6.6081 2.00000 133 -6.5476 2.00000 134 -6.5123 2.00000 135 -6.5092 2.00000 136 -6.3984 2.00000 137 -6.3046 2.00000 138 -6.2817 2.00000 139 -6.2796 2.00000 140 -6.2606 2.00000 141 -6.2120 2.00000 142 -6.1611 2.00000 143 -6.0933 2.00000 144 -6.0928 2.00000 145 -5.9492 2.00000 146 -5.9287 2.00000 147 -5.9195 2.00000 148 -5.8411 2.00000 149 -5.8389 2.00000 150 -5.7582 2.00000 151 -5.6675 2.00000 152 -5.6625 2.00000 153 -5.3081 2.00000 154 -5.2043 2.00000 155 -4.9945 2.00000 156 -4.9461 2.00000 157 -4.8649 2.00000 158 -4.7978 2.00000 159 -4.6636 2.00000 160 -4.6027 2.00000 161 -4.6010 2.00000 162 -4.5001 2.00000 163 -4.4710 2.00000 164 -4.4682 2.00000 165 -4.3103 2.00000 166 -4.2888 2.00000 167 -4.2791 2.00000 168 -4.1082 2.00000 169 -4.0826 2.00000 170 -3.9919 2.00000 171 -3.7494 2.00000 172 -3.6848 2.00000 173 -3.5740 2.00000 174 -3.5266 2.00000 175 -3.4672 2.00000 176 -3.4601 2.00000 177 -3.4217 2.00000 178 -3.4044 2.00000 179 -3.3615 2.00000 180 -3.2891 2.00000 181 -3.1737 2.00000 182 -3.1405 2.00000 183 -3.1255 2.00000 184 -3.1207 2.00000 185 -3.1175 2.00000 186 -3.1066 2.00000 187 -3.0605 2.00000 188 -3.0419 2.00000 189 -3.0248 2.00000 190 -3.0230 2.00000 191 -3.0210 2.00000 192 -2.9818 2.00000 193 -2.9709 2.00000 194 -2.9679 2.00000 195 -2.8751 2.00000 196 -2.8057 2.00000 197 -2.7823 2.00000 198 -2.7401 2.00000 199 -2.7311 2.00000 200 -2.7276 2.00000 201 -2.7103 2.00000 202 -2.6684 2.00000 203 -2.6545 2.00000 204 -2.6419 2.00000 205 -2.6282 2.00000 206 -2.5667 2.00000 207 -2.5432 2.00000 208 -2.5296 2.00000 209 -2.4529 2.00000 210 -2.4490 2.00000 211 -2.3943 2.00000 212 -2.3685 2.00000 213 -2.3013 2.00000 214 -2.2974 2.00000 215 -2.2626 2.00000 216 -2.2243 2.00000 217 -2.2022 2.00000 218 -2.1933 2.00000 219 -2.1877 2.00000 220 -2.1731 2.00000 221 -2.1574 2.00000 222 -2.0897 2.00000 223 -2.0576 2.00000 224 -1.9988 2.00000 225 -1.8617 2.00000 226 -1.8400 2.00000 227 -1.8265 2.00000 228 -1.8107 2.00000 229 -1.6996 2.00000 230 -1.6584 2.00000 231 -1.5840 2.00000 232 -1.5835 2.00000 233 -1.5632 2.00000 234 -1.5334 2.00000 235 -1.5282 2.00000 236 -1.5171 2.00000 237 -1.5020 2.00000 238 -1.4486 2.00000 239 -1.4435 2.00000 240 -1.4226 2.00000 241 -1.3585 2.00000 242 -1.3342 2.00000 243 -1.3116 2.00000 244 -1.2786 2.00000 245 -1.1771 2.00000 246 -1.1668 2.00000 247 -1.0923 2.00000 248 -1.0820 2.00000 249 -1.0577 2.00000 250 -1.0501 2.00000 251 -1.0387 2.00000 252 -1.0365 2.00000 253 -1.0196 2.00000 254 -1.0140 2.00000 255 -0.9996 2.00000 256 -0.9728 2.00000 257 -0.8995 2.00000 258 -0.8883 2.00000 259 -0.8835 2.00000 260 -0.8808 2.00000 261 -0.8409 2.00000 262 -0.8095 2.00000 263 -0.7947 2.00000 264 -0.7944 2.00000 265 -0.7708 2.00000 266 -0.7578 2.00000 267 -0.7388 2.00000 268 -0.7307 2.00000 269 -0.7148 2.00000 270 -0.6973 2.00000 271 -0.6610 2.00000 272 -0.6505 2.00000 273 -0.6285 2.00000 274 -0.6047 2.00000 275 -0.5424 2.00000 276 -0.4991 2.00000 277 -0.4989 2.00000 278 -0.4454 2.00000 279 -0.4349 2.00000 280 -0.3830 2.00000 281 4.8023 0.00000 282 4.8719 0.00000 283 5.4269 0.00000 284 5.6573 0.00000 285 5.7290 0.00000 286 5.8762 0.00000 287 6.4350 0.00000 288 6.4515 0.00000 289 6.5723 0.00000 290 6.6586 0.00000 291 6.9555 0.00000 292 7.0144 0.00000 293 7.1449 0.00000 294 7.2088 0.00000 295 7.2190 0.00000 296 7.2805 0.00000 297 7.3719 0.00000 298 7.3727 0.00000 299 7.4515 0.00000 300 7.4584 0.00000 301 7.6564 0.00000 302 7.6716 0.00000 303 7.6914 0.00000 304 7.7168 0.00000 305 7.7287 0.00000 306 7.7872 0.00000 307 7.8093 0.00000 308 7.8222 0.00000 309 7.9176 0.00000 310 7.9251 0.00000 311 7.9628 0.00000 312 8.0077 0.00000 313 8.0274 0.00000 314 8.0459 0.00000 315 8.0683 0.00000 316 8.0726 0.00000 317 8.0940 0.00000 318 8.1822 0.00000 319 8.1956 0.00000 320 8.2194 0.00000 321 8.2254 0.00000 322 8.2785 0.00000 323 8.3017 0.00000 324 8.3139 0.00000 325 8.3878 0.00000 326 8.4429 0.00000 327 8.5643 0.00000 328 8.5811 0.00000 329 8.6085 0.00000 330 8.6156 0.00000 331 8.6158 0.00000 332 8.6349 0.00000 333 8.6609 0.00000 334 8.6858 0.00000 335 8.7027 0.00000 336 8.7201 0.00000 337 8.7719 0.00000 338 8.7982 0.00000 339 8.8582 0.00000 340 8.8800 0.00000 341 8.9364 0.00000 342 9.0664 0.00000 343 9.0761 0.00000 344 9.0872 0.00000 345 9.0913 0.00000 346 9.1682 0.00000 347 9.1749 0.00000 348 9.1832 0.00000 349 9.2044 0.00000 350 9.2225 0.00000 351 9.2404 0.00000 352 9.2490 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.167 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.167 -2.171 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.706 0.000 -0.000 -16.461 0.000 -0.000 -0.000 -0.001 0.000 -16.710 0.000 0.000 -16.465 0.000 -0.002 -0.003 -0.000 0.000 -16.708 -0.000 0.000 -16.463 0.000 0.000 -16.461 0.000 -0.000 -16.212 0.000 -0.000 -0.000 -0.001 0.000 -16.465 0.000 0.000 -16.216 0.000 -0.002 -0.003 -0.000 0.000 -16.463 -0.000 0.000 -16.214 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.000 0.000 -0.000 -0.003 -0.000 -0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.008 -0.052 0.000 0.008 0.052 0.000 0.000 0.001 -0.000 0.000 -0.006 0.221 0.000 0.065 0.125 0.000 -0.059 -0.094 0.000 0.000 -0.001 -0.003 0.000 0.000 0.000 3.402 0.000 0.000 -1.371 0.000 0.000 0.047 0.006 0.000 0.000 0.000 -0.008 0.065 0.000 3.186 -0.075 0.000 -1.201 0.075 0.000 0.000 0.035 -0.004 -0.011 -0.052 0.125 0.000 -0.075 3.367 0.000 0.075 -1.351 0.000 0.000 -0.035 -0.022 0.015 0.000 0.000 -1.371 0.000 0.000 1.352 0.000 0.000 -0.037 -0.006 0.000 0.000 0.000 0.008 -0.059 0.000 -1.201 0.075 0.000 1.225 -0.076 0.000 0.000 -0.030 0.008 0.010 0.052 -0.094 0.000 0.075 -1.351 0.000 -0.076 1.346 0.000 0.000 0.028 0.019 -0.010 0.000 0.000 0.047 0.000 0.000 -0.037 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.035 -0.035 0.000 -0.030 0.028 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.003 0.000 -0.004 -0.022 0.000 0.008 0.019 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.011 0.015 0.000 0.010 -0.010 0.000 0.000 -0.002 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2957807 Edisp (eV): -12.15429 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1145.66154 1145.66154 1145.66154 Ewald -5242.46335 -7722.63056 -7989.45562 -0.00000 0.00000 176.27697 Hartree 5732.87520 4109.00529 4239.37565 -0.00002 -0.00001 136.26701 E(xc) -2508.06441 -2512.34708 -2514.41260 0.00017 0.00001 0.62990 Local -8664.31924 -4780.56402 -4718.67546 0.00174 0.00004 -307.76403 n-local -687.11397 -696.01900 -696.94168 -0.01193 -0.00064 -0.71128 augment 151.23891 165.07829 168.63731 -0.00043 -0.00012 0.36047 Kinetic 10082.14050 10306.44808 10378.06332 0.06597 0.00643 -5.76879 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.26999 -13.87078 -14.12378 -0.00000 0.00000 0.03133 ------------------------------------------------------------------------------------- Total -3.31482 0.76174 -1.87134 0.00000 0.00000 -0.67842 in kB -3.52372 0.80975 -1.98927 0.00000 0.00000 -0.72118 external pressure = -1.57 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1507.19 direct lattice vectors reciprocal lattice vectors 19.610823391 0.000000000 0.075498212 0.050976301 -0.061542087 0.004142634 9.805411695 8.124521382 0.037749106 0.000000000 0.123084174 0.000000000 -0.768506505 0.000000000 9.456694264 -0.000406973 0.000000000 0.105712124 length of vectors 19.610968718 12.734024156 9.487869553 0.080019830 0.123084174 0.105712908 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.145E+03 0.209E-05 0.523E+02 0.144E+03 -.581E-11 -.526E+02 0.131E+01 0.000E+00 0.262E+00 -.113E-01 -.881E-07 0.181E-02 0.145E+03 -.209E-05 -.523E+02 -.144E+03 0.580E-11 0.526E+02 -.131E+01 0.000E+00 -.262E+00 0.113E-01 0.881E-07 -.181E-02 -.155E+03 -.536E-05 0.545E+02 0.154E+03 -.110E-10 -.545E+02 0.116E+01 0.000E+00 0.116E-01 0.690E-03 0.121E-06 0.111E-02 0.155E+03 0.536E-05 -.545E+02 -.154E+03 0.110E-10 0.545E+02 -.116E+01 0.000E+00 -.116E-01 -.690E-03 -.121E-06 -.111E-02 -.415E+02 -.894E+02 -.545E+02 0.409E+02 0.884E+02 0.549E+02 0.544E+00 0.984E+00 -.358E+00 -.214E-02 0.172E-02 -.160E-03 0.415E+02 -.894E+02 0.545E+02 -.409E+02 0.884E+02 -.549E+02 -.544E+00 0.984E+00 0.358E+00 0.214E-02 0.172E-02 0.160E-03 0.415E+02 0.894E+02 0.545E+02 -.409E+02 -.884E+02 -.549E+02 -.544E+00 -.984E+00 0.358E+00 0.214E-02 -.172E-02 0.160E-03 -.415E+02 0.894E+02 -.545E+02 0.409E+02 -.884E+02 0.549E+02 0.544E+00 -.984E+00 -.358E+00 -.214E-02 -.172E-02 -.160E-03 -.101E-13 -.687E-14 -.287E-11 0.157E-13 -.139E-13 0.118E-13 -.414E-24 0.000E+00 0.000E+00 -.960E-12 -.701E-12 -.926E-12 -.901E-14 0.372E-13 0.166E-13 0.379E-13 0.145E-13 -.177E-13 -.207E-24 0.000E+00 -.165E-23 0.545E-12 0.141E-11 0.558E-12 -.557E-13 -.306E-13 -.313E-13 -.167E-13 -.155E-13 0.448E-14 -.414E-24 0.000E+00 0.165E-23 -.299E-12 -.116E-11 -.657E-12 -.801E-12 -.655E-13 0.217E-11 -.805E-14 0.533E-14 -.610E-14 0.103E-24 0.000E+00 0.414E-24 0.813E-12 0.602E-12 -.659E-12 0.586E+00 0.334E+01 -.456E+01 -.624E+00 -.295E+01 0.409E+01 -.290E-01 -.463E+00 0.491E+00 0.685E-04 0.198E-02 0.197E-03 -.586E+00 0.334E+01 0.456E+01 0.624E+00 -.295E+01 -.409E+01 0.290E-01 -.463E+00 -.491E+00 -.684E-04 0.198E-02 -.197E-03 -.586E+00 -.334E+01 0.456E+01 0.624E+00 0.295E+01 -.409E+01 0.290E-01 0.463E+00 -.491E+00 -.685E-04 -.198E-02 -.197E-03 0.586E+00 -.334E+01 -.456E+01 -.624E+00 0.295E+01 0.409E+01 -.290E-01 0.463E+00 0.491E+00 0.684E-04 -.198E-02 0.197E-03 -.467E+02 -.156E+01 0.210E+01 0.458E+02 0.349E+00 -.239E+01 0.116E+01 0.168E+01 0.354E+00 -.193E-02 0.831E-02 -.141E-02 0.467E+02 -.156E+01 -.210E+01 -.458E+02 0.349E+00 0.239E+01 -.116E+01 0.168E+01 -.354E+00 0.193E-02 0.831E-02 0.141E-02 0.467E+02 0.156E+01 -.210E+01 -.458E+02 -.349E+00 0.239E+01 -.116E+01 -.168E+01 -.354E+00 0.193E-02 -.831E-02 0.141E-02 -.467E+02 0.156E+01 0.210E+01 0.458E+02 -.349E+00 -.239E+01 0.116E+01 -.168E+01 0.354E+00 -.193E-02 -.831E-02 -.141E-02 0.540E+02 0.437E+01 0.751E+01 -.563E+02 -.352E+01 -.660E+01 0.203E+01 -.998E+00 -.896E+00 -.894E-03 -.466E-03 0.718E-03 -.540E+02 0.437E+01 -.751E+01 0.563E+02 -.352E+01 0.660E+01 -.203E+01 -.998E+00 0.896E+00 0.894E-03 -.466E-03 -.718E-03 -.540E+02 -.437E+01 -.751E+01 0.563E+02 0.352E+01 0.660E+01 -.203E+01 0.998E+00 0.896E+00 0.894E-03 0.466E-03 -.718E-03 0.540E+02 -.437E+01 0.751E+01 -.563E+02 0.352E+01 -.660E+01 0.203E+01 0.998E+00 -.896E+00 -.894E-03 0.466E-03 0.718E-03 0.968E+01 -.458E-05 -.573E+02 -.991E+01 0.742E-12 0.575E+02 0.149E+00 0.000E+00 -.236E+00 0.584E-02 0.867E-07 -.512E-03 -.968E+01 0.458E-05 0.573E+02 0.991E+01 -.689E-12 -.575E+02 -.149E+00 0.000E+00 0.236E+00 -.584E-02 -.867E-07 0.512E-03 0.152E+00 -.543E-06 0.835E+02 -.749E-01 -.179E-11 -.839E+02 -.220E+00 -.542E-19 0.355E+00 0.522E-02 -.140E-06 0.377E-02 -.152E+00 0.543E-06 -.835E+02 0.749E-01 0.181E-11 0.839E+02 0.220E+00 0.542E-19 -.355E+00 -.522E-02 0.140E-06 -.377E-02 0.961E+01 -.803E+02 0.264E+02 -.967E+01 0.804E+02 -.268E+02 0.626E-02 -.564E-02 0.373E+00 -.230E-02 0.162E-02 0.574E-05 -.961E+01 -.803E+02 -.264E+02 0.967E+01 0.804E+02 0.268E+02 -.626E-02 -.564E-02 -.373E+00 0.230E-02 0.163E-02 -.582E-05 -.961E+01 0.803E+02 -.264E+02 0.967E+01 -.804E+02 0.268E+02 -.626E-02 0.564E-02 -.373E+00 0.230E-02 -.162E-02 -.574E-05 0.961E+01 0.803E+02 0.264E+02 -.967E+01 -.804E+02 -.268E+02 0.626E-02 0.564E-02 0.373E+00 -.230E-02 -.163E-02 0.582E-05 0.111E+02 -.183E+03 0.121E+03 -.212E+02 0.217E+03 -.144E+03 0.102E+02 -.339E+02 0.230E+02 -.302E-02 0.759E-02 -.442E-02 -.111E+02 -.183E+03 -.121E+03 0.212E+02 0.217E+03 0.144E+03 -.102E+02 -.339E+02 -.230E+02 0.302E-02 0.759E-02 0.442E-02 -.111E+02 0.183E+03 -.121E+03 0.212E+02 -.217E+03 0.144E+03 -.102E+02 0.339E+02 -.230E+02 0.302E-02 -.759E-02 0.442E-02 0.111E+02 0.183E+03 0.121E+03 -.212E+02 -.217E+03 -.144E+03 0.102E+02 0.339E+02 0.230E+02 -.302E-02 -.759E-02 -.442E-02 0.977E+01 0.190E+03 0.128E+03 -.190E+02 -.224E+03 -.154E+03 0.930E+01 0.336E+02 0.259E+02 -.543E-02 0.531E-03 -.639E-02 -.977E+01 0.190E+03 -.128E+03 0.190E+02 -.224E+03 0.154E+03 -.930E+01 0.336E+02 -.259E+02 0.543E-02 0.531E-03 0.639E-02 -.977E+01 -.190E+03 -.128E+03 0.190E+02 0.224E+03 0.154E+03 -.930E+01 -.336E+02 -.259E+02 0.543E-02 -.531E-03 0.639E-02 0.977E+01 -.190E+03 0.128E+03 -.190E+02 0.224E+03 -.154E+03 0.930E+01 -.336E+02 0.259E+02 -.543E-02 -.531E-03 -.639E-02 0.302E+02 0.285E+02 -.212E+03 -.418E+02 -.340E+02 0.252E+03 0.115E+02 0.552E+01 -.397E+02 -.261E-02 0.244E-02 0.312E-02 -.302E+02 0.285E+02 0.212E+03 0.418E+02 -.340E+02 -.252E+03 -.115E+02 0.552E+01 0.397E+02 0.261E-02 0.244E-02 -.312E-02 -.302E+02 -.285E+02 0.212E+03 0.418E+02 0.340E+02 -.252E+03 -.115E+02 -.552E+01 0.397E+02 0.261E-02 -.244E-02 -.312E-02 0.302E+02 -.285E+02 -.212E+03 -.418E+02 0.340E+02 0.252E+03 0.115E+02 -.552E+01 -.397E+02 -.261E-02 -.244E-02 0.312E-02 -.353E+01 -.202E+03 0.836E+02 -.383E+01 0.237E+03 -.980E+02 0.748E+01 -.359E+02 0.145E+02 -.267E-02 0.446E-02 -.121E-02 0.353E+01 -.202E+03 -.836E+02 0.383E+01 0.237E+03 0.980E+02 -.748E+01 -.359E+02 -.145E+02 0.267E-02 0.446E-02 0.121E-02 0.353E+01 0.202E+03 -.836E+02 0.383E+01 -.237E+03 0.980E+02 -.748E+01 0.359E+02 -.145E+02 0.267E-02 -.446E-02 0.121E-02 -.353E+01 0.202E+03 0.836E+02 -.383E+01 -.237E+03 -.980E+02 0.748E+01 0.359E+02 0.145E+02 -.267E-02 -.446E-02 -.121E-02 0.354E+01 0.192E+03 0.996E+02 -.125E+02 -.226E+03 -.116E+03 0.911E+01 0.341E+02 0.165E+02 0.360E-03 -.679E-03 -.875E-03 -.354E+01 0.192E+03 -.996E+02 0.125E+02 -.226E+03 0.116E+03 -.911E+01 0.341E+02 -.165E+02 -.359E-03 -.679E-03 0.875E-03 -.354E+01 -.192E+03 -.996E+02 0.125E+02 0.226E+03 0.116E+03 -.911E+01 -.341E+02 -.165E+02 -.360E-03 0.679E-03 0.875E-03 0.354E+01 -.192E+03 0.996E+02 -.125E+02 0.226E+03 -.116E+03 0.911E+01 -.341E+02 0.165E+02 0.359E-03 0.679E-03 -.875E-03 0.166E+02 -.167E+02 -.217E+03 -.278E+02 0.210E+02 0.254E+03 0.113E+02 -.433E+01 -.372E+02 -.186E-02 0.539E-02 0.155E-02 -.166E+02 -.167E+02 0.217E+03 0.278E+02 0.210E+02 -.254E+03 -.113E+02 -.433E+01 0.372E+02 0.186E-02 0.539E-02 -.155E-02 -.166E+02 0.167E+02 0.217E+03 0.278E+02 -.210E+02 -.254E+03 -.113E+02 0.433E+01 0.372E+02 0.186E-02 -.539E-02 -.155E-02 0.166E+02 0.167E+02 -.217E+03 -.278E+02 -.210E+02 0.254E+03 0.113E+02 0.433E+01 -.372E+02 -.186E-02 -.539E-02 0.155E-02 -.245E+03 -.472E+02 -.104E+02 0.284E+03 0.535E+02 0.141E+02 -.398E+02 -.631E+01 -.376E+01 0.850E-03 0.149E-02 0.230E-03 0.245E+03 -.472E+02 0.104E+02 -.284E+03 0.535E+02 -.141E+02 0.398E+02 -.631E+01 0.376E+01 -.849E-03 0.149E-02 -.230E-03 0.245E+03 0.472E+02 0.104E+02 -.284E+03 -.535E+02 -.141E+02 0.398E+02 0.631E+01 0.376E+01 -.850E-03 -.149E-02 -.230E-03 -.245E+03 0.472E+02 -.104E+02 0.284E+03 -.535E+02 0.141E+02 -.398E+02 0.631E+01 -.376E+01 0.849E-03 -.149E-02 0.230E-03 -.277E+03 0.187E+02 -.697E+01 0.323E+03 -.194E+02 0.880E+01 -.462E+02 0.681E+00 -.188E+01 0.341E-02 0.158E-02 -.368E-03 0.277E+03 0.187E+02 0.697E+01 -.323E+03 -.194E+02 -.880E+01 0.462E+02 0.681E+00 0.188E+01 -.341E-02 0.158E-02 0.368E-03 0.277E+03 -.187E+02 0.697E+01 -.323E+03 0.194E+02 -.880E+01 0.462E+02 -.681E+00 0.188E+01 -.341E-02 -.158E-02 0.368E-03 -.277E+03 -.187E+02 -.697E+01 0.323E+03 0.194E+02 0.880E+01 -.462E+02 -.681E+00 -.188E+01 0.341E-02 -.158E-02 -.368E-03 -.225E+02 0.302E-05 -.102E+03 0.948E+01 -.485E-11 0.656E+02 0.132E+02 0.000E+00 0.369E+02 0.214E-02 0.106E-07 0.118E-02 0.225E+02 -.302E-05 0.102E+03 -.948E+01 0.490E-11 -.656E+02 -.132E+02 0.000E+00 -.369E+02 -.214E-02 -.106E-07 -.118E-02 0.230E+02 -.292E-06 -.791E+02 -.298E+02 -.995E-11 0.438E+02 0.667E+01 0.000E+00 0.354E+02 -.811E-02 0.164E-06 -.448E-02 -.230E+02 0.292E-06 0.791E+02 0.298E+02 0.980E-11 -.438E+02 -.667E+01 0.000E+00 -.354E+02 0.811E-02 -.164E-06 0.448E-02 0.235E+02 0.558E+02 0.506E+01 -.270E+02 -.227E+02 -.147E+02 0.333E+01 -.332E+02 0.951E+01 0.118E-02 -.771E-04 -.168E-02 -.235E+02 0.558E+02 -.506E+01 0.270E+02 -.227E+02 0.147E+02 -.333E+01 -.332E+02 -.951E+01 -.118E-02 -.773E-04 0.168E-02 -.235E+02 -.558E+02 -.506E+01 0.270E+02 0.227E+02 0.147E+02 -.333E+01 0.332E+02 -.951E+01 -.118E-02 0.771E-04 0.168E-02 0.235E+02 -.558E+02 0.506E+01 -.270E+02 0.227E+02 -.147E+02 0.333E+01 0.332E+02 0.951E+01 0.118E-02 0.773E-04 -.168E-02 -.118E+02 -.888E+02 0.955E+02 -.575E+01 0.606E+02 -.119E+03 0.177E+02 0.283E+02 0.237E+02 0.272E-02 0.128E-01 -.221E-03 0.118E+02 -.888E+02 -.955E+02 0.575E+01 0.606E+02 0.119E+03 -.177E+02 0.283E+02 -.237E+02 -.272E-02 0.128E-01 0.220E-03 0.118E+02 0.888E+02 -.955E+02 0.575E+01 -.606E+02 0.119E+03 -.177E+02 -.283E+02 -.237E+02 -.272E-02 -.128E-01 0.221E-03 -.118E+02 0.888E+02 0.955E+02 -.575E+01 -.606E+02 -.119E+03 0.177E+02 -.283E+02 0.237E+02 0.272E-02 -.128E-01 -.220E-03 -.229E+02 0.673E+02 0.110E+03 0.150E+02 -.332E+02 -.131E+03 0.801E+01 -.341E+02 0.217E+02 0.936E-03 -.690E-02 0.948E-03 0.229E+02 0.673E+02 -.110E+03 -.150E+02 -.332E+02 0.131E+03 -.801E+01 -.341E+02 -.217E+02 -.935E-03 -.690E-02 -.948E-03 0.229E+02 -.673E+02 -.110E+03 -.150E+02 0.332E+02 0.131E+03 -.801E+01 0.341E+02 -.217E+02 -.936E-03 0.690E-02 -.948E-03 -.229E+02 -.673E+02 0.110E+03 0.150E+02 0.332E+02 -.131E+03 0.801E+01 0.341E+02 0.217E+02 0.935E-03 0.690E-02 0.948E-03 -.182E+02 0.466E+02 -.337E+02 0.396E+02 -.264E+02 0.490E+02 -.216E+02 -.201E+02 -.155E+02 -.508E-03 0.119E-03 -.768E-04 0.182E+02 0.466E+02 0.337E+02 -.396E+02 -.264E+02 -.490E+02 0.216E+02 -.201E+02 0.155E+02 0.508E-03 0.118E-03 0.767E-04 0.182E+02 -.466E+02 0.337E+02 -.396E+02 0.264E+02 -.490E+02 0.216E+02 0.201E+02 0.155E+02 0.508E-03 -.119E-03 0.768E-04 -.182E+02 -.466E+02 -.337E+02 0.396E+02 0.264E+02 0.490E+02 -.216E+02 0.201E+02 -.155E+02 -.508E-03 -.118E-03 -.767E-04 0.822E+01 -.401E-05 -.513E+02 -.373E+02 -.617E-11 0.299E+02 0.293E+02 0.000E+00 0.215E+02 -.249E-02 -.126E-06 0.411E-03 -.822E+01 0.401E-05 0.513E+02 0.373E+02 0.613E-11 -.299E+02 -.293E+02 0.000E+00 -.215E+02 0.249E-02 0.126E-06 -.411E-03 -.780E+02 -.177E-05 -.396E+02 0.861E+02 -.700E-12 0.412E+02 -.786E+01 0.000E+00 -.162E+01 -.334E-03 -.971E-08 -.663E-03 0.780E+02 0.177E-05 0.396E+02 -.861E+02 0.713E-12 -.412E+02 0.786E+01 0.000E+00 0.162E+01 0.334E-03 0.971E-08 0.663E-03 0.322E+02 0.153E-05 -.882E+02 -.365E+02 -.515E-12 0.956E+02 0.424E+01 0.000E+00 -.726E+01 0.130E-03 0.485E-07 -.986E-03 -.322E+02 -.153E-05 0.882E+02 0.365E+02 0.529E-12 -.956E+02 -.424E+01 0.000E+00 0.726E+01 -.130E-03 -.485E-07 0.986E-03 -.528E+02 0.364E-05 -.272E+02 0.594E+02 -.175E-11 0.294E+02 -.661E+01 0.000E+00 -.182E+01 0.316E-03 0.328E-07 -.218E-03 0.528E+02 -.364E-05 0.272E+02 -.594E+02 0.175E-11 -.294E+02 0.661E+01 0.000E+00 0.182E+01 -.316E-03 -.328E-07 0.218E-03 0.482E+02 0.428E-06 -.840E+02 -.527E+02 -.133E-11 0.905E+02 0.464E+01 0.000E+00 -.672E+01 -.452E-03 -.199E-07 -.133E-05 -.482E+02 -.428E-06 0.840E+02 0.527E+02 0.131E-11 -.905E+02 -.464E+01 0.000E+00 0.672E+01 0.452E-03 0.199E-07 0.133E-05 -.389E+02 0.308E+02 -.455E+02 0.436E+02 -.332E+02 0.504E+02 -.474E+01 0.223E+01 -.491E+01 0.501E-03 -.257E-03 0.641E-04 0.389E+02 0.308E+02 0.455E+02 -.436E+02 -.332E+02 -.504E+02 0.474E+01 0.223E+01 0.491E+01 -.501E-03 -.257E-03 -.641E-04 0.389E+02 -.308E+02 0.455E+02 -.436E+02 0.332E+02 -.504E+02 0.474E+01 -.223E+01 0.491E+01 -.501E-03 0.257E-03 -.641E-04 -.389E+02 -.308E+02 -.455E+02 0.436E+02 0.332E+02 0.504E+02 -.474E+01 -.223E+01 -.491E+01 0.501E-03 0.257E-03 0.641E-04 0.447E+02 0.639E+02 0.201E+02 -.492E+02 -.697E+02 -.218E+02 0.467E+01 0.585E+01 0.179E+01 0.675E-03 0.253E-03 0.244E-03 -.447E+02 0.639E+02 -.201E+02 0.492E+02 -.697E+02 0.218E+02 -.467E+01 0.585E+01 -.179E+01 -.675E-03 0.253E-03 -.244E-03 -.447E+02 -.639E+02 -.201E+02 0.492E+02 0.697E+02 0.218E+02 -.467E+01 -.585E+01 -.179E+01 -.675E-03 -.253E-03 -.244E-03 0.447E+02 -.639E+02 0.201E+02 -.492E+02 0.697E+02 -.218E+02 0.467E+01 -.585E+01 0.179E+01 0.675E-03 -.253E-03 0.244E-03 -.718E+02 -.317E+02 0.140E+02 0.794E+02 0.329E+02 -.145E+02 -.754E+01 -.130E+01 0.444E+00 -.125E-02 0.799E-03 0.271E-03 0.718E+02 -.317E+02 -.140E+02 -.794E+02 0.329E+02 0.145E+02 0.754E+01 -.130E+01 -.444E+00 0.125E-02 0.799E-03 -.271E-03 0.718E+02 0.317E+02 -.140E+02 -.794E+02 -.329E+02 0.145E+02 0.754E+01 0.130E+01 -.444E+00 0.125E-02 -.799E-03 -.271E-03 -.718E+02 0.317E+02 0.140E+02 0.794E+02 -.329E+02 -.145E+02 -.754E+01 0.130E+01 0.444E+00 -.125E-02 -.799E-03 0.271E-03 0.224E+02 -.592E+02 -.132E+02 -.260E+02 0.649E+02 0.178E+02 0.351E+01 -.599E+01 -.432E+01 0.307E-03 0.599E-03 0.428E-05 -.224E+02 -.592E+02 0.132E+02 0.260E+02 0.649E+02 -.178E+02 -.351E+01 -.599E+01 0.432E+01 -.307E-03 0.599E-03 -.430E-05 -.224E+02 0.592E+02 0.132E+02 0.260E+02 -.649E+02 -.178E+02 -.351E+01 0.599E+01 0.432E+01 -.307E-03 -.599E-03 -.428E-05 0.224E+02 0.592E+02 -.132E+02 -.260E+02 -.649E+02 0.178E+02 0.351E+01 0.599E+01 -.432E+01 0.307E-03 -.599E-03 0.430E-05 -.694E+02 0.439E+02 0.159E+02 0.761E+02 -.474E+02 -.161E+02 -.698E+01 0.358E+01 0.175E+00 -.629E-03 0.437E-03 0.561E-03 0.694E+02 0.439E+02 -.159E+02 -.761E+02 -.474E+02 0.161E+02 0.698E+01 0.358E+01 -.175E+00 0.629E-03 0.437E-03 -.561E-03 0.694E+02 -.439E+02 -.159E+02 -.761E+02 0.474E+02 0.161E+02 0.698E+01 -.358E+01 -.175E+00 0.629E-03 -.437E-03 -.561E-03 -.694E+02 -.439E+02 0.159E+02 0.761E+02 0.474E+02 -.161E+02 -.698E+01 -.358E+01 0.175E+00 -.629E-03 -.437E-03 0.561E-03 0.432E+02 0.501E+02 -.494E+01 -.483E+02 -.544E+02 0.876E+01 0.526E+01 0.482E+01 -.366E+01 0.867E-03 0.467E-03 0.299E-05 -.432E+02 0.501E+02 0.494E+01 0.483E+02 -.544E+02 -.876E+01 -.526E+01 0.482E+01 0.366E+01 -.867E-03 0.467E-03 -.296E-05 -.432E+02 -.501E+02 0.494E+01 0.483E+02 0.544E+02 -.876E+01 -.526E+01 -.482E+01 0.366E+01 -.867E-03 -.467E-03 -.299E-05 0.432E+02 -.501E+02 -.494E+01 -.483E+02 0.544E+02 0.876E+01 0.526E+01 -.482E+01 -.366E+01 0.867E-03 -.467E-03 0.296E-05 -.200E+01 0.818E+02 0.977E+00 0.264E+01 -.896E+02 -.202E+01 -.603E+00 0.770E+01 0.110E+01 0.640E-03 0.905E-03 0.913E-04 0.200E+01 0.818E+02 -.977E+00 -.264E+01 -.896E+02 0.202E+01 0.603E+00 0.770E+01 -.110E+01 -.640E-03 0.905E-03 -.913E-04 0.200E+01 -.818E+02 -.977E+00 -.264E+01 0.896E+02 0.202E+01 0.603E+00 -.770E+01 -.110E+01 -.640E-03 -.905E-03 -.913E-04 -.200E+01 -.818E+02 0.977E+00 0.264E+01 0.896E+02 -.202E+01 -.603E+00 -.770E+01 0.110E+01 0.640E-03 -.905E-03 0.913E-04 0.443E+02 -.141E+02 0.223E+02 -.510E+02 0.163E+02 -.260E+02 0.664E+01 -.228E+01 0.376E+01 0.860E-03 0.335E-03 0.370E-03 -.443E+02 -.141E+02 -.223E+02 0.510E+02 0.163E+02 0.260E+02 -.664E+01 -.228E+01 -.376E+01 -.860E-03 0.335E-03 -.370E-03 -.443E+02 0.141E+02 -.223E+02 0.510E+02 -.163E+02 0.260E+02 -.664E+01 0.228E+01 -.376E+01 -.860E-03 -.335E-03 -.370E-03 0.443E+02 0.141E+02 0.223E+02 -.510E+02 -.163E+02 -.260E+02 0.664E+01 0.228E+01 0.376E+01 0.860E-03 -.335E-03 0.370E-03 -.635E+02 -.198E-05 0.173E+02 0.709E+02 -.598E-12 -.201E+02 -.725E+01 0.000E+00 0.257E+01 -.136E-02 -.339E-07 -.964E-04 0.635E+02 0.198E-05 -.173E+02 -.709E+02 0.603E-12 0.201E+02 0.725E+01 0.000E+00 -.257E+01 0.136E-02 0.339E-07 0.964E-04 0.367E+01 0.296E-06 -.801E+02 -.360E+01 -.118E-11 0.883E+02 -.212E+00 0.000E+00 -.813E+01 -.606E-03 -.167E-07 -.855E-03 -.367E+01 -.296E-06 0.801E+02 0.360E+01 0.117E-11 -.883E+02 0.212E+00 0.000E+00 0.813E+01 0.606E-03 0.167E-07 0.855E-03 ----------------------------------------------------------------------------------------------- -.298E-10 -.972E-10 0.577E-10 -.165E-12 0.219E-12 0.426E-12 0.977E-14 0.311E-14 -.888E-14 -.260E-11 -.791E-11 0.284E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25094 -0.00000 4.01876 0.109950 0.000000 0.028357 5.59137 -0.00000 5.51343 -0.109950 0.000000 -0.028357 3.06796 -0.00000 8.89776 0.043628 0.000000 -0.026002 15.77436 -0.00000 0.63443 -0.043628 0.000000 0.026002 22.77905 4.98003 8.09424 0.010785 0.010312 -0.073850 15.67409 4.98003 1.51345 -0.010785 0.010312 0.073850 5.86868 3.14450 1.47570 -0.010785 -0.010312 0.073850 12.97364 3.14450 8.05649 0.010785 -0.010312 -0.073850 9.42116 -0.00000 4.76610 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.51845 4.06226 4.74722 0.000000 0.000000 0.000000 14.32386 4.06226 4.78497 0.000000 0.000000 0.000000 19.42222 4.03862 2.41819 -0.057694 -0.066412 0.018623 19.03092 4.03862 7.18950 0.057694 -0.066412 -0.018623 9.22551 4.08591 7.15175 0.057694 0.066412 -0.018623 9.61681 4.08591 2.38044 -0.057694 0.066412 0.018623 21.11321 5.37503 4.96826 0.205697 0.477324 0.055974 17.33993 5.37503 4.63943 -0.205697 0.477324 -0.055974 7.53452 2.74949 4.60168 -0.205697 -0.477324 -0.055974 11.30779 2.74949 4.93052 0.205697 -0.477324 0.055974 16.92165 2.72397 9.39828 -0.233794 -0.154254 0.002678 21.53149 2.72397 0.20941 0.233794 -0.154254 -0.002678 11.72608 5.40055 0.17166 0.233794 0.154254 -0.002678 7.11624 5.40055 9.36053 -0.233794 0.154254 0.002678 3.94756 -0.00000 2.60730 -0.064367 0.000000 0.017468 14.89476 -0.00000 6.92489 0.064367 0.000000 -0.017468 2.24687 -0.00000 5.89328 -0.142095 0.000000 -0.110170 16.59544 -0.00000 3.63892 0.142095 0.000000 0.110170 23.01128 6.33686 1.37742 -0.082011 0.048312 0.013689 15.44186 6.33686 8.23027 0.082011 0.048312 -0.013689 5.63644 1.78767 8.19252 0.082011 -0.048312 -0.013689 13.20587 1.78767 1.33967 -0.082011 -0.048312 0.013689 20.31278 3.78284 8.73470 0.042078 -0.136006 0.132709 18.14036 3.78284 0.87299 -0.042078 -0.136006 -0.132709 8.33495 4.34168 0.83524 -0.042078 0.136006 -0.132709 10.50737 4.34168 8.69695 0.042078 0.136006 0.132709 20.69702 4.35931 3.99337 -0.000839 0.004087 0.007999 17.75612 4.35931 5.61432 0.000839 0.004087 -0.007999 7.95071 3.76521 5.57657 0.000839 -0.004087 -0.007999 10.89160 3.76521 3.95562 -0.000839 -0.004087 0.007999 20.57331 5.08034 6.31664 -0.061417 0.011377 -0.003001 17.87983 5.08034 3.29105 0.061417 0.011377 0.003001 8.07441 3.04418 3.25330 0.061417 -0.011377 0.003001 10.76790 3.04418 6.27889 -0.061417 -0.011377 -0.003001 20.68563 6.74547 4.54284 0.045965 -0.292944 0.016704 17.76751 6.74547 5.06485 -0.045965 -0.292944 -0.016704 7.96210 1.37905 5.02710 -0.045965 0.292944 -0.016704 10.88021 1.37905 4.50509 0.045965 0.292944 0.016704 20.27316 1.38847 9.18945 0.049420 0.200873 0.068540 18.17999 1.38847 0.41824 -0.049420 0.200873 -0.068540 8.37457 6.73605 0.38049 -0.049420 -0.200873 -0.068540 10.46774 6.73605 9.15170 0.049420 -0.200873 0.068540 20.99332 2.99200 1.58353 0.026415 -0.074990 -0.002836 17.45982 2.99200 8.02416 -0.026415 -0.074990 0.002836 7.65441 5.13252 7.98641 -0.026415 0.074990 0.002836 11.18790 5.13252 1.54578 0.026415 0.074990 -0.002836 22.60604 5.41873 5.06559 -0.094011 0.005264 -0.031711 15.84710 5.41873 4.54210 0.094011 0.005264 0.031711 6.04169 2.70579 4.50435 0.094011 -0.005264 0.031711 12.80063 2.70579 5.02784 -0.094011 -0.005264 -0.031711 3.39673 2.69967 0.18343 -0.091309 -0.034521 -0.025185 15.44559 2.69967 9.34876 0.091309 -0.034521 0.025185 25.25100 5.42485 9.38651 0.091309 0.034521 0.025185 13.20214 5.42485 0.22118 -0.091309 0.034521 -0.025185 0.60509 -0.00000 2.03606 0.256867 0.000000 0.364728 18.23723 -0.00000 7.49613 -0.256867 0.000000 -0.364728 9.69669 -0.00000 6.88531 -0.102253 0.000000 0.128760 9.14562 -0.00000 2.64688 0.102253 0.000000 -0.128760 3.66042 2.79915 6.19854 -0.183210 -0.043384 -0.130656 15.18190 2.79915 3.33365 0.183210 -0.043384 0.130656 24.98731 5.32537 3.37140 0.183210 0.043384 0.130656 13.46583 5.32537 6.23629 -0.183210 0.043384 -0.130656 19.98752 5.77702 1.46771 0.109465 0.090983 0.105071 18.46562 5.77702 8.13998 -0.109465 0.090983 -0.105071 8.66020 2.34750 8.10223 -0.109465 -0.090983 -0.105071 10.18211 2.34750 1.42996 0.109465 -0.090983 0.105071 19.51366 2.21145 6.23268 0.140705 -0.071569 0.195221 18.93948 2.21145 3.37501 -0.140705 -0.071569 -0.195221 9.13407 5.91307 3.33726 -0.140705 0.071569 -0.195221 9.70824 5.91307 6.19493 0.140705 0.071569 0.195221 3.59955 3.03135 3.25104 -0.191260 0.039524 -0.159555 15.24276 3.03135 6.28115 0.191260 0.039524 0.159555 25.04817 5.09317 6.31890 0.191260 -0.039524 0.159555 13.40497 5.09317 3.28879 -0.191260 -0.039524 -0.159555 12.00400 -0.00000 7.98663 0.191412 0.000000 0.105058 6.83832 -0.00000 1.54557 -0.191412 0.000000 -0.105058 1.56616 -0.00000 2.25984 0.183826 0.000000 -0.085950 17.27615 -0.00000 7.27235 -0.183826 0.000000 0.085950 0.12975 -0.00000 2.88471 -0.081081 0.000000 0.151582 18.71257 -0.00000 6.64748 0.081081 0.000000 -0.151582 10.66339 -0.00000 7.18977 0.016202 0.000000 0.341780 8.17893 -0.00000 2.34242 -0.016202 0.000000 -0.341780 9.15242 -0.00000 7.69892 0.153695 0.000000 -0.257494 9.68989 -0.00000 1.83327 -0.153695 0.000000 0.257494 4.31483 2.46323 6.88029 -0.019445 -0.048105 0.010171 14.52749 2.46323 2.65190 0.019445 -0.048105 -0.010171 24.33290 5.66129 2.68965 0.019445 0.048105 -0.010171 14.12024 5.66129 6.91804 -0.019445 0.048105 0.010171 3.07096 2.03221 5.97834 0.264724 0.153272 0.065501 15.77136 2.03221 3.55385 -0.264724 0.153272 -0.065501 25.57677 6.09231 3.59160 -0.264724 -0.153272 -0.065501 12.87637 6.09231 6.01609 0.264724 -0.153272 0.065501 20.95989 5.96707 1.43096 0.125500 -0.130016 -0.024482 17.49325 5.96707 8.17673 -0.125500 -0.130016 0.024482 7.68784 2.15745 8.13898 -0.125500 0.130016 0.024482 11.15448 2.15745 1.39321 0.125500 0.130016 -0.024482 19.59624 6.50904 1.97934 -0.114712 -0.251446 0.378451 18.85690 6.50904 7.62835 0.114712 -0.251446 -0.378451 9.05149 1.61548 7.59060 0.114712 0.251446 -0.378451 9.79083 1.61548 1.94159 -0.114712 0.251446 0.378451 20.38590 1.74547 6.22929 -0.272665 0.115392 0.016393 18.06724 1.74547 3.37840 0.272665 0.115392 -0.016393 8.26183 6.37905 3.34065 0.272665 -0.115392 -0.016393 10.58049 6.37905 6.19154 -0.272665 -0.115392 0.016393 18.89579 1.59249 6.67800 0.166991 0.495127 0.174028 19.55735 1.59249 2.92969 -0.166991 0.495127 -0.174028 9.75194 6.53204 2.89194 -0.166991 -0.495127 -0.174028 9.09037 6.53204 6.64025 0.166991 -0.495127 0.174028 3.66672 2.05676 3.10550 0.057838 -0.035412 0.056888 15.17560 2.05676 6.42669 -0.057838 -0.035412 -0.056888 24.98101 6.06776 6.46444 -0.057838 0.035412 -0.056888 13.47213 6.06776 3.14325 0.057838 0.035412 0.056888 22.38364 3.30007 2.85618 0.043136 -0.056152 0.022505 16.06951 3.30007 6.75151 -0.043136 -0.056152 -0.022505 6.26409 4.82445 6.71376 -0.043136 0.056152 -0.022505 12.57822 4.82445 2.81844 0.043136 0.056152 0.022505 12.94306 -0.00000 7.67726 0.144034 0.000000 -0.253376 5.89925 -0.00000 1.85493 -0.144034 0.000000 0.253376 12.04818 -0.00000 8.96711 -0.139469 0.000000 0.101469 6.79414 -0.00000 0.56508 0.139469 0.000000 -0.101469 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.9968416869 eV energy without entropy= -686.9968416869 energy(sigma->0) = -686.99684169 d Force = 0.2179095E-01[ 0.158E-02, 0.420E-01] d Energy = 0.2084602E-01 0.945E-03 d Force = 0.1528926E+02[ 0.153E+02, 0.153E+02] d Ewald = 0.1348202E+02 0.181E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5590962E-01 (-0.1956662E+01) number of electron 559.9999985 magnetization augmentation part 35.1944137 magnetization free energy = -0.674898464134E+03 energy without entropy= -0.674898464134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.4010306E-01 (-0.5676866E-01) number of electron 559.9999985 magnetization augmentation part 35.2191998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3285 1.3285 free energy = -0.674938567196E+03 energy without entropy= -0.674938567196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.8852801E-02 (-0.2555571E-02) number of electron 559.9999985 magnetization augmentation part 35.2463830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5920 1.0209 2.1630 free energy = -0.674929714395E+03 energy without entropy= -0.674929714395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.9133602E-03 (-0.8034912E-03) number of electron 559.9999985 magnetization augmentation part 35.2411377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5447 2.3917 1.1212 1.1212 free energy = -0.674928801035E+03 energy without entropy= -0.674928801035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.1251370E-03 (-0.1601732E-03) number of electron 559.9999985 magnetization augmentation part 35.2319465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 2.3098 0.8865 1.2223 1.2223 free energy = -0.674928675898E+03 energy without entropy= -0.674928675898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2066025E-04 (-0.2269229E-04) number of electron 559.9999985 magnetization augmentation part 35.2317657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 2.1622 2.1622 0.9739 1.0390 1.0390 free energy = -0.674928655237E+03 energy without entropy= -0.674928655237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1783363E-04 (-0.9132247E-05) number of electron 559.9999985 magnetization augmentation part 35.2312937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4477 2.2644 2.2644 1.1334 1.0382 0.9930 0.9930 free energy = -0.674928637404E+03 energy without entropy= -0.674928637404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.5983195E-05 (-0.1645249E-05) number of electron 559.9999985 magnetization augmentation part 35.2312937 magnetization free energy = -0.674928631421E+03 energy without entropy= -0.674928631421E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2326 2 -35.2326 3 -34.8935 4 -34.8935 5 -34.8777 6 -34.8777 7 -34.8777 8 -34.8777 9 -39.2473 10 -39.1395 11 -38.8648 12 -38.8648 13 -38.6390 14 -38.6390 15 -38.6390 16 -38.6390 17 -94.8441 18 -94.8441 19 -94.8441 20 -94.8441 21 -94.5727 22 -94.5727 23 -94.5727 24 -94.5727 25 -93.8177 26 -93.8177 27 -93.5545 28 -93.5545 29 -93.2419 30 -93.2419 31 -93.2419 32 -93.2419 33 -74.1467 34 -74.1467 35 -74.1467 36 -74.1467 37 -74.2892 38 -74.2892 39 -74.2892 40 -74.2892 41 -74.3453 42 -74.3453 43 -74.3453 44 -74.3453 45 -74.5109 46 -74.5109 47 -74.5109 48 -74.5109 49 -74.2502 50 -74.2502 51 -74.2502 52 -74.2502 53 -74.2586 54 -74.2586 55 -74.2586 56 -74.2586 57 -74.4625 58 -74.4625 59 -74.4625 60 -74.4625 61 -73.9431 62 -73.9431 63 -73.9431 64 -73.9431 65 -76.4369 66 -76.4369 67 -75.8492 68 -75.8492 69 -75.0616 70 -75.0616 71 -75.0616 72 -75.0616 73 -74.7128 74 -74.7128 75 -74.7128 76 -74.7128 77 -75.0337 78 -75.0337 79 -75.0337 80 -75.0337 81 -75.0718 82 -75.0718 83 -75.0718 84 -75.0718 85 -75.4237 86 -75.4237 87 -39.6333 88 -39.6333 89 -40.5560 90 -40.5560 91 -38.4374 92 -38.4374 93 -40.3266 94 -40.3266 95 -38.1631 96 -38.1631 97 -38.1631 98 -38.1631 99 -38.7281 100 -38.7281 101 -38.7281 102 -38.7281 103 -38.0415 104 -38.0416 105 -38.0415 106 -38.0416 107 -38.8041 108 -38.8041 109 -38.8041 110 -38.8041 111 -38.6776 112 -38.6776 113 -38.6776 114 -38.6776 115 -39.0879 116 -39.0879 117 -39.0879 118 -39.0879 119 -38.5433 120 -38.5433 121 -38.5433 122 -38.5433 123 -38.4160 124 -38.4161 125 -38.4160 126 -38.4161 127 -38.8440 128 -38.8440 129 -39.0039 130 -39.0039 E-fermi : -0.1091 XC(G=0): -8.6033 alpha+bet : -7.8280 Fermi energy: -0.1091244075 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9579 2.00000 2 -27.9579 2.00000 3 -27.6371 2.00000 4 -27.6367 2.00000 5 -27.6145 2.00000 6 -27.6141 2.00000 7 -27.6072 2.00000 8 -27.6072 2.00000 9 -23.3846 2.00000 10 -23.3738 2.00000 11 -23.3212 2.00000 12 -23.3177 2.00000 13 -23.1004 2.00000 14 -23.0929 2.00000 15 -23.0417 2.00000 16 -23.0356 2.00000 17 -21.2432 2.00000 18 -21.2309 2.00000 19 -20.7523 2.00000 20 -20.7377 2.00000 21 -19.9799 2.00000 22 -19.9777 2.00000 23 -19.8571 2.00000 24 -19.8419 2.00000 25 -19.8368 2.00000 26 -19.7958 2.00000 27 -19.7937 2.00000 28 -19.7594 2.00000 29 -19.7414 2.00000 30 -19.7255 2.00000 31 -19.6639 2.00000 32 -19.6633 2.00000 33 -19.6123 2.00000 34 -19.6069 2.00000 35 -19.5540 2.00000 36 -19.4929 2.00000 37 -19.4629 2.00000 38 -19.4006 2.00000 39 -19.2172 2.00000 40 -19.1494 2.00000 41 -19.1373 2.00000 42 -19.0950 2.00000 43 -19.0875 2.00000 44 -19.0815 2.00000 45 -19.0582 2.00000 46 -19.0538 2.00000 47 -19.0370 2.00000 48 -19.0243 2.00000 49 -19.0003 2.00000 50 -18.9987 2.00000 51 -18.9267 2.00000 52 -18.8667 2.00000 53 -18.8642 2.00000 54 -18.8557 2.00000 55 -18.8152 2.00000 56 -18.7971 2.00000 57 -18.7736 2.00000 58 -18.7715 2.00000 59 -18.7648 2.00000 60 -18.7627 2.00000 61 -18.7199 2.00000 62 -18.7096 2.00000 63 -13.4284 2.00000 64 -13.4273 2.00000 65 -13.1295 2.00000 66 -13.1284 2.00000 67 -12.9835 2.00000 68 -12.9807 2.00000 69 -12.8516 2.00000 70 -12.8504 2.00000 71 -11.4847 2.00000 72 -11.4843 2.00000 73 -11.4608 2.00000 74 -11.4582 2.00000 75 -11.4400 2.00000 76 -11.4400 2.00000 77 -11.2140 2.00000 78 -11.2112 2.00000 79 -11.1759 2.00000 80 -11.1746 2.00000 81 -11.1716 2.00000 82 -11.1609 2.00000 83 -11.1580 2.00000 84 -11.1510 2.00000 85 -11.1437 2.00000 86 -11.1422 2.00000 87 -11.1193 2.00000 88 -11.1149 2.00000 89 -11.1111 2.00000 90 -11.1067 2.00000 91 -11.1055 2.00000 92 -11.0994 2.00000 93 -11.0823 2.00000 94 -11.0814 2.00000 95 -9.4060 2.00000 96 -9.1922 2.00000 97 -9.1745 2.00000 98 -9.0841 2.00000 99 -9.0702 2.00000 100 -8.9757 2.00000 101 -8.9481 2.00000 102 -8.7668 2.00000 103 -8.7644 2.00000 104 -8.6372 2.00000 105 -8.6043 2.00000 106 -8.5295 2.00000 107 -7.9067 2.00000 108 -7.8648 2.00000 109 -7.8549 2.00000 110 -7.8193 2.00000 111 -7.6911 2.00000 112 -7.6584 2.00000 113 -7.6179 2.00000 114 -7.5818 2.00000 115 -7.5613 2.00000 116 -7.5427 2.00000 117 -7.5254 2.00000 118 -7.5226 2.00000 119 -7.5051 2.00000 120 -7.4329 2.00000 121 -7.3998 2.00000 122 -7.3621 2.00000 123 -7.2922 2.00000 124 -7.2176 2.00000 125 -7.0346 2.00000 126 -6.9693 2.00000 127 -6.9023 2.00000 128 -6.8989 2.00000 129 -6.7341 2.00000 130 -6.7230 2.00000 131 -6.6311 2.00000 132 -6.6123 2.00000 133 -6.5511 2.00000 134 -6.5433 2.00000 135 -6.5295 2.00000 136 -6.3941 2.00000 137 -6.3235 2.00000 138 -6.2882 2.00000 139 -6.2474 2.00000 140 -6.1936 2.00000 141 -6.1488 2.00000 142 -6.1118 2.00000 143 -6.0642 2.00000 144 -6.0605 2.00000 145 -5.9351 2.00000 146 -5.9064 2.00000 147 -5.8742 2.00000 148 -5.8691 2.00000 149 -5.8581 2.00000 150 -5.7554 2.00000 151 -5.6874 2.00000 152 -5.6231 2.00000 153 -5.3081 2.00000 154 -5.2817 2.00000 155 -4.9980 2.00000 156 -4.9044 2.00000 157 -4.8976 2.00000 158 -4.6922 2.00000 159 -4.6764 2.00000 160 -4.6264 2.00000 161 -4.5910 2.00000 162 -4.4969 2.00000 163 -4.4534 2.00000 164 -4.4348 2.00000 165 -4.2972 2.00000 166 -4.2674 2.00000 167 -4.2651 2.00000 168 -4.1289 2.00000 169 -4.1047 2.00000 170 -3.9644 2.00000 171 -3.6877 2.00000 172 -3.6791 2.00000 173 -3.5624 2.00000 174 -3.5623 2.00000 175 -3.5340 2.00000 176 -3.4538 2.00000 177 -3.4034 2.00000 178 -3.3528 2.00000 179 -3.3030 2.00000 180 -3.2998 2.00000 181 -3.2446 2.00000 182 -3.2405 2.00000 183 -3.2286 2.00000 184 -3.1784 2.00000 185 -3.1508 2.00000 186 -3.1139 2.00000 187 -3.1034 2.00000 188 -3.0990 2.00000 189 -3.0412 2.00000 190 -3.0342 2.00000 191 -2.9430 2.00000 192 -2.9408 2.00000 193 -2.9405 2.00000 194 -2.9334 2.00000 195 -2.8574 2.00000 196 -2.8404 2.00000 197 -2.8029 2.00000 198 -2.7952 2.00000 199 -2.7469 2.00000 200 -2.7324 2.00000 201 -2.6959 2.00000 202 -2.6605 2.00000 203 -2.6217 2.00000 204 -2.5946 2.00000 205 -2.5447 2.00000 206 -2.5194 2.00000 207 -2.5116 2.00000 208 -2.5016 2.00000 209 -2.4586 2.00000 210 -2.4481 2.00000 211 -2.3758 2.00000 212 -2.3731 2.00000 213 -2.3450 2.00000 214 -2.3171 2.00000 215 -2.2936 2.00000 216 -2.2808 2.00000 217 -2.2461 2.00000 218 -2.2307 2.00000 219 -2.1903 2.00000 220 -2.1799 2.00000 221 -2.1574 2.00000 222 -2.1559 2.00000 223 -2.1437 2.00000 224 -2.0912 2.00000 225 -1.8313 2.00000 226 -1.8252 2.00000 227 -1.8225 2.00000 228 -1.7828 2.00000 229 -1.7120 2.00000 230 -1.6773 2.00000 231 -1.6023 2.00000 232 -1.5944 2.00000 233 -1.5928 2.00000 234 -1.5408 2.00000 235 -1.4810 2.00000 236 -1.4407 2.00000 237 -1.4353 2.00000 238 -1.4293 2.00000 239 -1.4072 2.00000 240 -1.3866 2.00000 241 -1.3747 2.00000 242 -1.3447 2.00000 243 -1.2991 2.00000 244 -1.2802 2.00000 245 -1.1941 2.00000 246 -1.1634 2.00000 247 -1.1442 2.00000 248 -1.1391 2.00000 249 -1.0599 2.00000 250 -1.0572 2.00000 251 -1.0329 2.00000 252 -1.0022 2.00000 253 -0.9980 2.00000 254 -0.9612 2.00000 255 -0.9577 2.00000 256 -0.9404 2.00000 257 -0.9212 2.00000 258 -0.9003 2.00000 259 -0.8929 2.00000 260 -0.8376 2.00000 261 -0.8319 2.00000 262 -0.8174 2.00000 263 -0.7849 2.00000 264 -0.7740 2.00000 265 -0.7426 2.00000 266 -0.7026 2.00000 267 -0.6842 2.00000 268 -0.6616 2.00000 269 -0.6512 2.00000 270 -0.6452 2.00000 271 -0.6318 2.00000 272 -0.6020 2.00000 273 -0.5767 2.00000 274 -0.5613 2.00000 275 -0.5127 2.00000 276 -0.5045 2.00000 277 -0.4868 2.00000 278 -0.4390 2.00000 279 -0.4177 2.00000 280 -0.3915 2.00000 281 4.3092 0.00000 282 4.9705 0.00000 283 5.5818 0.00000 284 5.9351 0.00000 285 5.9454 0.00000 286 6.1928 0.00000 287 6.4671 0.00000 288 6.5089 0.00000 289 6.5306 0.00000 290 6.5452 0.00000 291 6.9616 0.00000 292 7.0997 0.00000 293 7.1074 0.00000 294 7.2172 0.00000 295 7.2250 0.00000 296 7.3414 0.00000 297 7.3972 0.00000 298 7.4031 0.00000 299 7.4286 0.00000 300 7.6412 0.00000 301 7.6516 0.00000 302 7.6619 0.00000 303 7.7081 0.00000 304 7.7285 0.00000 305 7.7744 0.00000 306 7.8551 0.00000 307 7.8645 0.00000 308 7.9036 0.00000 309 7.9333 0.00000 310 7.9509 0.00000 311 8.0347 0.00000 312 8.0469 0.00000 313 8.0656 0.00000 314 8.1003 0.00000 315 8.1990 0.00000 316 8.2344 0.00000 317 8.2406 0.00000 318 8.2607 0.00000 319 8.2667 0.00000 320 8.2964 0.00000 321 8.3205 0.00000 322 8.3304 0.00000 323 8.3513 0.00000 324 8.4241 0.00000 325 8.4521 0.00000 326 8.4528 0.00000 327 8.4949 0.00000 328 8.5192 0.00000 329 8.5393 0.00000 330 8.5925 0.00000 331 8.6522 0.00000 332 8.6933 0.00000 333 8.7659 0.00000 334 8.7999 0.00000 335 8.8251 0.00000 336 8.8810 0.00000 337 8.8830 0.00000 338 8.9154 0.00000 339 8.9351 0.00000 340 8.9938 0.00000 341 8.9984 0.00000 342 9.0062 0.00000 343 9.0492 0.00000 344 9.0889 0.00000 345 9.1097 0.00000 346 9.1685 0.00000 347 9.1883 0.00000 348 9.1947 0.00000 349 9.2430 0.00000 350 9.2955 0.00000 351 9.3333 0.00000 352 9.3338 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9579 2.00000 2 -27.9579 2.00000 3 -27.6369 2.00000 4 -27.6369 2.00000 5 -27.6143 2.00000 6 -27.6143 2.00000 7 -27.6072 2.00000 8 -27.6072 2.00000 9 -23.3837 2.00000 10 -23.3748 2.00000 11 -23.3221 2.00000 12 -23.3168 2.00000 13 -23.1010 2.00000 14 -23.0923 2.00000 15 -23.0409 2.00000 16 -23.0362 2.00000 17 -21.2431 2.00000 18 -21.2310 2.00000 19 -20.7523 2.00000 20 -20.7378 2.00000 21 -19.9798 2.00000 22 -19.9778 2.00000 23 -19.8591 2.00000 24 -19.8392 2.00000 25 -19.8349 2.00000 26 -19.7996 2.00000 27 -19.7955 2.00000 28 -19.7540 2.00000 29 -19.7404 2.00000 30 -19.7292 2.00000 31 -19.6645 2.00000 32 -19.6637 2.00000 33 -19.6094 2.00000 34 -19.6086 2.00000 35 -19.5540 2.00000 36 -19.4925 2.00000 37 -19.4626 2.00000 38 -19.4011 2.00000 39 -19.2187 2.00000 40 -19.1504 2.00000 41 -19.1363 2.00000 42 -19.0952 2.00000 43 -19.0866 2.00000 44 -19.0780 2.00000 45 -19.0569 2.00000 46 -19.0558 2.00000 47 -19.0335 2.00000 48 -19.0306 2.00000 49 -18.9999 2.00000 50 -18.9983 2.00000 51 -18.9275 2.00000 52 -18.8667 2.00000 53 -18.8645 2.00000 54 -18.8554 2.00000 55 -18.8149 2.00000 56 -18.7962 2.00000 57 -18.7734 2.00000 58 -18.7715 2.00000 59 -18.7645 2.00000 60 -18.7636 2.00000 61 -18.7203 2.00000 62 -18.7095 2.00000 63 -13.4279 2.00000 64 -13.4278 2.00000 65 -13.1291 2.00000 66 -13.1287 2.00000 67 -12.9826 2.00000 68 -12.9816 2.00000 69 -12.8514 2.00000 70 -12.8503 2.00000 71 -11.4851 2.00000 72 -11.4842 2.00000 73 -11.4600 2.00000 74 -11.4590 2.00000 75 -11.4400 2.00000 76 -11.4399 2.00000 77 -11.2130 2.00000 78 -11.2128 2.00000 79 -11.1757 2.00000 80 -11.1756 2.00000 81 -11.1660 2.00000 82 -11.1658 2.00000 83 -11.1561 2.00000 84 -11.1551 2.00000 85 -11.1421 2.00000 86 -11.1412 2.00000 87 -11.1183 2.00000 88 -11.1181 2.00000 89 -11.1065 2.00000 90 -11.1061 2.00000 91 -11.1049 2.00000 92 -11.1046 2.00000 93 -11.0816 2.00000 94 -11.0815 2.00000 95 -9.3839 2.00000 96 -9.2483 2.00000 97 -9.1514 2.00000 98 -9.1008 2.00000 99 -9.0647 2.00000 100 -9.0027 2.00000 101 -8.8459 2.00000 102 -8.7712 2.00000 103 -8.7445 2.00000 104 -8.7201 2.00000 105 -8.6053 2.00000 106 -8.5178 2.00000 107 -7.9004 2.00000 108 -7.8632 2.00000 109 -7.8593 2.00000 110 -7.8211 2.00000 111 -7.6755 2.00000 112 -7.6682 2.00000 113 -7.6202 2.00000 114 -7.5943 2.00000 115 -7.5703 2.00000 116 -7.5480 2.00000 117 -7.5083 2.00000 118 -7.5027 2.00000 119 -7.4728 2.00000 120 -7.4630 2.00000 121 -7.4087 2.00000 122 -7.3687 2.00000 123 -7.2690 2.00000 124 -7.2230 2.00000 125 -7.0090 2.00000 126 -7.0012 2.00000 127 -6.9381 2.00000 128 -6.9279 2.00000 129 -6.7112 2.00000 130 -6.6990 2.00000 131 -6.6357 2.00000 132 -6.6116 2.00000 133 -6.5438 2.00000 134 -6.5304 2.00000 135 -6.4911 2.00000 136 -6.3927 2.00000 137 -6.3769 2.00000 138 -6.3017 2.00000 139 -6.2381 2.00000 140 -6.1775 2.00000 141 -6.1697 2.00000 142 -6.1121 2.00000 143 -6.0629 2.00000 144 -6.0590 2.00000 145 -5.9140 2.00000 146 -5.9000 2.00000 147 -5.8958 2.00000 148 -5.8767 2.00000 149 -5.8390 2.00000 150 -5.7600 2.00000 151 -5.6732 2.00000 152 -5.6365 2.00000 153 -5.2977 2.00000 154 -5.2971 2.00000 155 -4.9489 2.00000 156 -4.9444 2.00000 157 -4.8638 2.00000 158 -4.7565 2.00000 159 -4.6787 2.00000 160 -4.5997 2.00000 161 -4.5839 2.00000 162 -4.4974 2.00000 163 -4.4693 2.00000 164 -4.3934 2.00000 165 -4.3251 2.00000 166 -4.2936 2.00000 167 -4.2261 2.00000 168 -4.1503 2.00000 169 -4.1178 2.00000 170 -3.9709 2.00000 171 -3.6478 2.00000 172 -3.6194 2.00000 173 -3.6070 2.00000 174 -3.5972 2.00000 175 -3.5268 2.00000 176 -3.4610 2.00000 177 -3.3885 2.00000 178 -3.3709 2.00000 179 -3.3687 2.00000 180 -3.3044 2.00000 181 -3.2236 2.00000 182 -3.2170 2.00000 183 -3.1813 2.00000 184 -3.1584 2.00000 185 -3.1504 2.00000 186 -3.1255 2.00000 187 -3.1137 2.00000 188 -3.0849 2.00000 189 -3.0818 2.00000 190 -3.0684 2.00000 191 -2.9470 2.00000 192 -2.9342 2.00000 193 -2.9161 2.00000 194 -2.9039 2.00000 195 -2.8692 2.00000 196 -2.8669 2.00000 197 -2.8177 2.00000 198 -2.7811 2.00000 199 -2.7615 2.00000 200 -2.7439 2.00000 201 -2.6665 2.00000 202 -2.6615 2.00000 203 -2.6354 2.00000 204 -2.5715 2.00000 205 -2.5254 2.00000 206 -2.5092 2.00000 207 -2.4899 2.00000 208 -2.4698 2.00000 209 -2.4441 2.00000 210 -2.4194 2.00000 211 -2.3890 2.00000 212 -2.3837 2.00000 213 -2.3477 2.00000 214 -2.3427 2.00000 215 -2.2961 2.00000 216 -2.2878 2.00000 217 -2.2304 2.00000 218 -2.2239 2.00000 219 -2.2055 2.00000 220 -2.2045 2.00000 221 -2.1692 2.00000 222 -2.1528 2.00000 223 -2.1348 2.00000 224 -2.1055 2.00000 225 -1.8496 2.00000 226 -1.8297 2.00000 227 -1.7985 2.00000 228 -1.7955 2.00000 229 -1.6935 2.00000 230 -1.6930 2.00000 231 -1.6054 2.00000 232 -1.5984 2.00000 233 -1.5693 2.00000 234 -1.5679 2.00000 235 -1.4581 2.00000 236 -1.4532 2.00000 237 -1.4452 2.00000 238 -1.4319 2.00000 239 -1.3977 2.00000 240 -1.3923 2.00000 241 -1.3622 2.00000 242 -1.3401 2.00000 243 -1.3014 2.00000 244 -1.2862 2.00000 245 -1.2297 2.00000 246 -1.1691 2.00000 247 -1.1322 2.00000 248 -1.1049 2.00000 249 -1.0581 2.00000 250 -1.0449 2.00000 251 -1.0295 2.00000 252 -1.0288 2.00000 253 -0.9780 2.00000 254 -0.9729 2.00000 255 -0.9494 2.00000 256 -0.9396 2.00000 257 -0.9265 2.00000 258 -0.9166 2.00000 259 -0.8975 2.00000 260 -0.8474 2.00000 261 -0.8256 2.00000 262 -0.8010 2.00000 263 -0.7788 2.00000 264 -0.7736 2.00000 265 -0.7278 2.00000 266 -0.7026 2.00000 267 -0.6965 2.00000 268 -0.6676 2.00000 269 -0.6603 2.00000 270 -0.6419 2.00000 271 -0.6221 2.00000 272 -0.5903 2.00000 273 -0.5766 2.00000 274 -0.5757 2.00000 275 -0.5521 2.00000 276 -0.5054 2.00000 277 -0.4650 2.00000 278 -0.4279 2.00000 279 -0.4184 2.00000 280 -0.4009 2.00000 281 4.6286 0.00000 282 4.6388 0.00000 283 5.6459 0.00000 284 5.7978 0.00000 285 5.8640 0.00000 286 6.1322 0.00000 287 6.4399 0.00000 288 6.4533 0.00000 289 6.7311 0.00000 290 6.7472 0.00000 291 6.9106 0.00000 292 7.0701 0.00000 293 7.1779 0.00000 294 7.1945 0.00000 295 7.2809 0.00000 296 7.3037 0.00000 297 7.4103 0.00000 298 7.4359 0.00000 299 7.5153 0.00000 300 7.5928 0.00000 301 7.6360 0.00000 302 7.6361 0.00000 303 7.6599 0.00000 304 7.7225 0.00000 305 7.8114 0.00000 306 7.8309 0.00000 307 7.8664 0.00000 308 7.9030 0.00000 309 7.9088 0.00000 310 7.9565 0.00000 311 7.9896 0.00000 312 8.0278 0.00000 313 8.0667 0.00000 314 8.1307 0.00000 315 8.1384 0.00000 316 8.1901 0.00000 317 8.2372 0.00000 318 8.2425 0.00000 319 8.2716 0.00000 320 8.3051 0.00000 321 8.3180 0.00000 322 8.3303 0.00000 323 8.3926 0.00000 324 8.4090 0.00000 325 8.4733 0.00000 326 8.5013 0.00000 327 8.5542 0.00000 328 8.5545 0.00000 329 8.6030 0.00000 330 8.6713 0.00000 331 8.6744 0.00000 332 8.7162 0.00000 333 8.7434 0.00000 334 8.7693 0.00000 335 8.8127 0.00000 336 8.8176 0.00000 337 8.8510 0.00000 338 8.8750 0.00000 339 8.9166 0.00000 340 8.9202 0.00000 341 8.9676 0.00000 342 8.9681 0.00000 343 9.0574 0.00000 344 9.0781 0.00000 345 9.1203 0.00000 346 9.1271 0.00000 347 9.2210 0.00000 348 9.2415 0.00000 349 9.2678 0.00000 350 9.2873 0.00000 351 9.3042 0.00000 352 9.3170 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9579 2.00000 2 -27.9579 2.00000 3 -27.6371 2.00000 4 -27.6367 2.00000 5 -27.6145 2.00000 6 -27.6141 2.00000 7 -27.6072 2.00000 8 -27.6072 2.00000 9 -23.3827 2.00000 10 -23.3757 2.00000 11 -23.3232 2.00000 12 -23.3158 2.00000 13 -23.1016 2.00000 14 -23.0917 2.00000 15 -23.0404 2.00000 16 -23.0369 2.00000 17 -21.2431 2.00000 18 -21.2311 2.00000 19 -20.7523 2.00000 20 -20.7378 2.00000 21 -19.9797 2.00000 22 -19.9779 2.00000 23 -19.8600 2.00000 24 -19.8388 2.00000 25 -19.8318 2.00000 26 -19.8015 2.00000 27 -19.7999 2.00000 28 -19.7440 2.00000 29 -19.7390 2.00000 30 -19.7371 2.00000 31 -19.6657 2.00000 32 -19.6631 2.00000 33 -19.6097 2.00000 34 -19.6078 2.00000 35 -19.5540 2.00000 36 -19.4927 2.00000 37 -19.4626 2.00000 38 -19.4013 2.00000 39 -19.2200 2.00000 40 -19.1517 2.00000 41 -19.1352 2.00000 42 -19.0926 2.00000 43 -19.0852 2.00000 44 -19.0775 2.00000 45 -19.0617 2.00000 46 -19.0538 2.00000 47 -19.0346 2.00000 48 -19.0292 2.00000 49 -19.0017 2.00000 50 -18.9975 2.00000 51 -18.9274 2.00000 52 -18.8674 2.00000 53 -18.8646 2.00000 54 -18.8555 2.00000 55 -18.8143 2.00000 56 -18.7953 2.00000 57 -18.7733 2.00000 58 -18.7718 2.00000 59 -18.7644 2.00000 60 -18.7643 2.00000 61 -18.7207 2.00000 62 -18.7093 2.00000 63 -13.4286 2.00000 64 -13.4271 2.00000 65 -13.1291 2.00000 66 -13.1287 2.00000 67 -12.9824 2.00000 68 -12.9817 2.00000 69 -12.8524 2.00000 70 -12.8492 2.00000 71 -11.4854 2.00000 72 -11.4840 2.00000 73 -11.4598 2.00000 74 -11.4592 2.00000 75 -11.4401 2.00000 76 -11.4399 2.00000 77 -11.2142 2.00000 78 -11.2108 2.00000 79 -11.1757 2.00000 80 -11.1747 2.00000 81 -11.1713 2.00000 82 -11.1619 2.00000 83 -11.1575 2.00000 84 -11.1520 2.00000 85 -11.1448 2.00000 86 -11.1418 2.00000 87 -11.1194 2.00000 88 -11.1147 2.00000 89 -11.1128 2.00000 90 -11.1063 2.00000 91 -11.1059 2.00000 92 -11.0986 2.00000 93 -11.0821 2.00000 94 -11.0815 2.00000 95 -9.4065 2.00000 96 -9.1845 2.00000 97 -9.1613 2.00000 98 -9.0844 2.00000 99 -9.0684 2.00000 100 -8.9990 2.00000 101 -8.9145 2.00000 102 -8.7766 2.00000 103 -8.7651 2.00000 104 -8.6861 2.00000 105 -8.6393 2.00000 106 -8.4636 2.00000 107 -7.8979 2.00000 108 -7.8676 2.00000 109 -7.8547 2.00000 110 -7.8274 2.00000 111 -7.6896 2.00000 112 -7.6202 2.00000 113 -7.6173 2.00000 114 -7.6064 2.00000 115 -7.5879 2.00000 116 -7.5443 2.00000 117 -7.5275 2.00000 118 -7.5151 2.00000 119 -7.4426 2.00000 120 -7.4421 2.00000 121 -7.4333 2.00000 122 -7.3837 2.00000 123 -7.2945 2.00000 124 -7.2167 2.00000 125 -7.0221 2.00000 126 -6.9500 2.00000 127 -6.9217 2.00000 128 -6.9054 2.00000 129 -6.7879 2.00000 130 -6.7358 2.00000 131 -6.6194 2.00000 132 -6.5643 2.00000 133 -6.5585 2.00000 134 -6.5034 2.00000 135 -6.4704 2.00000 136 -6.4160 2.00000 137 -6.4013 2.00000 138 -6.2980 2.00000 139 -6.2356 2.00000 140 -6.1875 2.00000 141 -6.1580 2.00000 142 -6.1074 2.00000 143 -6.0690 2.00000 144 -6.0533 2.00000 145 -5.9235 2.00000 146 -5.9176 2.00000 147 -5.8780 2.00000 148 -5.8751 2.00000 149 -5.8263 2.00000 150 -5.7595 2.00000 151 -5.6603 2.00000 152 -5.6513 2.00000 153 -5.3540 2.00000 154 -5.2354 2.00000 155 -4.9718 2.00000 156 -4.9222 2.00000 157 -4.8319 2.00000 158 -4.7752 2.00000 159 -4.6987 2.00000 160 -4.6045 2.00000 161 -4.5652 2.00000 162 -4.5643 2.00000 163 -4.3984 2.00000 164 -4.3959 2.00000 165 -4.3351 2.00000 166 -4.2743 2.00000 167 -4.2708 2.00000 168 -4.1338 2.00000 169 -4.1257 2.00000 170 -3.9622 2.00000 171 -3.6805 2.00000 172 -3.6779 2.00000 173 -3.6027 2.00000 174 -3.5439 2.00000 175 -3.5236 2.00000 176 -3.4684 2.00000 177 -3.4059 2.00000 178 -3.3719 2.00000 179 -3.3373 2.00000 180 -3.3182 2.00000 181 -3.2129 2.00000 182 -3.2021 2.00000 183 -3.1906 2.00000 184 -3.1653 2.00000 185 -3.1482 2.00000 186 -3.1157 2.00000 187 -3.1012 2.00000 188 -3.1004 2.00000 189 -3.0625 2.00000 190 -3.0314 2.00000 191 -2.9523 2.00000 192 -2.9359 2.00000 193 -2.9161 2.00000 194 -2.8968 2.00000 195 -2.8777 2.00000 196 -2.8631 2.00000 197 -2.8182 2.00000 198 -2.7823 2.00000 199 -2.7566 2.00000 200 -2.7142 2.00000 201 -2.6679 2.00000 202 -2.6626 2.00000 203 -2.5884 2.00000 204 -2.5493 2.00000 205 -2.5492 2.00000 206 -2.5490 2.00000 207 -2.5413 2.00000 208 -2.4805 2.00000 209 -2.4744 2.00000 210 -2.4150 2.00000 211 -2.3730 2.00000 212 -2.3679 2.00000 213 -2.3527 2.00000 214 -2.3519 2.00000 215 -2.3407 2.00000 216 -2.2469 2.00000 217 -2.2349 2.00000 218 -2.2302 2.00000 219 -2.2024 2.00000 220 -2.1747 2.00000 221 -2.1733 2.00000 222 -2.1552 2.00000 223 -2.1346 2.00000 224 -2.0957 2.00000 225 -1.8609 2.00000 226 -1.8497 2.00000 227 -1.8154 2.00000 228 -1.7690 2.00000 229 -1.6996 2.00000 230 -1.6733 2.00000 231 -1.6000 2.00000 232 -1.5981 2.00000 233 -1.5911 2.00000 234 -1.5431 2.00000 235 -1.4648 2.00000 236 -1.4469 2.00000 237 -1.4465 2.00000 238 -1.4456 2.00000 239 -1.3933 2.00000 240 -1.3841 2.00000 241 -1.3748 2.00000 242 -1.3313 2.00000 243 -1.3263 2.00000 244 -1.2960 2.00000 245 -1.2534 2.00000 246 -1.1609 2.00000 247 -1.1185 2.00000 248 -1.0693 2.00000 249 -1.0568 2.00000 250 -1.0523 2.00000 251 -1.0390 2.00000 252 -1.0293 2.00000 253 -1.0042 2.00000 254 -0.9947 2.00000 255 -0.9339 2.00000 256 -0.9329 2.00000 257 -0.9149 2.00000 258 -0.9015 2.00000 259 -0.8762 2.00000 260 -0.8452 2.00000 261 -0.8071 2.00000 262 -0.8001 2.00000 263 -0.7865 2.00000 264 -0.7712 2.00000 265 -0.7322 2.00000 266 -0.7021 2.00000 267 -0.7013 2.00000 268 -0.6882 2.00000 269 -0.6877 2.00000 270 -0.6366 2.00000 271 -0.6332 2.00000 272 -0.5889 2.00000 273 -0.5672 2.00000 274 -0.5633 2.00000 275 -0.5261 2.00000 276 -0.5133 2.00000 277 -0.5117 2.00000 278 -0.4250 2.00000 279 -0.4168 2.00000 280 -0.3793 2.00000 281 4.7010 0.00000 282 4.7663 0.00000 283 5.2099 0.00000 284 5.8186 0.00000 285 6.0976 0.00000 286 6.2064 0.00000 287 6.2965 0.00000 288 6.3818 0.00000 289 6.6020 0.00000 290 6.7826 0.00000 291 7.1453 0.00000 292 7.1502 0.00000 293 7.1544 0.00000 294 7.1787 0.00000 295 7.2896 0.00000 296 7.3932 0.00000 297 7.4154 0.00000 298 7.4250 0.00000 299 7.4694 0.00000 300 7.5281 0.00000 301 7.6363 0.00000 302 7.6366 0.00000 303 7.6969 0.00000 304 7.7787 0.00000 305 7.8175 0.00000 306 7.8386 0.00000 307 7.8829 0.00000 308 7.9097 0.00000 309 7.9110 0.00000 310 7.9639 0.00000 311 7.9875 0.00000 312 8.0365 0.00000 313 8.0548 0.00000 314 8.1055 0.00000 315 8.1473 0.00000 316 8.1960 0.00000 317 8.2103 0.00000 318 8.2282 0.00000 319 8.3072 0.00000 320 8.3110 0.00000 321 8.3227 0.00000 322 8.3401 0.00000 323 8.3464 0.00000 324 8.4516 0.00000 325 8.4561 0.00000 326 8.5362 0.00000 327 8.5757 0.00000 328 8.5779 0.00000 329 8.5812 0.00000 330 8.6409 0.00000 331 8.6593 0.00000 332 8.6665 0.00000 333 8.6820 0.00000 334 8.7375 0.00000 335 8.7949 0.00000 336 8.8110 0.00000 337 8.8234 0.00000 338 8.8778 0.00000 339 8.9157 0.00000 340 8.9354 0.00000 341 8.9370 0.00000 342 9.0157 0.00000 343 9.0387 0.00000 344 9.0601 0.00000 345 9.0670 0.00000 346 9.0953 0.00000 347 9.1220 0.00000 348 9.1731 0.00000 349 9.2171 0.00000 350 9.3207 0.00000 351 9.3208 0.00000 352 9.3414 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9579 2.00000 2 -27.9579 2.00000 3 -27.6371 2.00000 4 -27.6367 2.00000 5 -27.6144 2.00000 6 -27.6141 2.00000 7 -27.6072 2.00000 8 -27.6072 2.00000 9 -23.3843 2.00000 10 -23.3735 2.00000 11 -23.3210 2.00000 12 -23.3175 2.00000 13 -23.1007 2.00000 14 -23.0932 2.00000 15 -23.0417 2.00000 16 -23.0356 2.00000 17 -21.2396 2.00000 18 -21.2344 2.00000 19 -20.7468 2.00000 20 -20.7433 2.00000 21 -19.9792 2.00000 22 -19.9783 2.00000 23 -19.8675 2.00000 24 -19.8475 2.00000 25 -19.8350 2.00000 26 -19.7958 2.00000 27 -19.7844 2.00000 28 -19.7480 2.00000 29 -19.7399 2.00000 30 -19.7300 2.00000 31 -19.6635 2.00000 32 -19.6631 2.00000 33 -19.6116 2.00000 34 -19.6066 2.00000 35 -19.5661 2.00000 36 -19.4785 2.00000 37 -19.4684 2.00000 38 -19.3938 2.00000 39 -19.2153 2.00000 40 -19.1494 2.00000 41 -19.1378 2.00000 42 -19.0945 2.00000 43 -19.0866 2.00000 44 -19.0824 2.00000 45 -19.0579 2.00000 46 -19.0555 2.00000 47 -19.0369 2.00000 48 -19.0266 2.00000 49 -18.9980 2.00000 50 -18.9961 2.00000 51 -18.9282 2.00000 52 -18.8679 2.00000 53 -18.8654 2.00000 54 -18.8592 2.00000 55 -18.8154 2.00000 56 -18.8002 2.00000 57 -18.7744 2.00000 58 -18.7712 2.00000 59 -18.7641 2.00000 60 -18.7627 2.00000 61 -18.7192 2.00000 62 -18.7090 2.00000 63 -13.4347 2.00000 64 -13.4341 2.00000 65 -13.1190 2.00000 66 -13.1189 2.00000 67 -12.9841 2.00000 68 -12.9814 2.00000 69 -12.8522 2.00000 70 -12.8495 2.00000 71 -11.4862 2.00000 72 -11.4849 2.00000 73 -11.4605 2.00000 74 -11.4588 2.00000 75 -11.4432 2.00000 76 -11.4426 2.00000 77 -11.2148 2.00000 78 -11.2120 2.00000 79 -11.1743 2.00000 80 -11.1733 2.00000 81 -11.1714 2.00000 82 -11.1611 2.00000 83 -11.1579 2.00000 84 -11.1509 2.00000 85 -11.1440 2.00000 86 -11.1418 2.00000 87 -11.1196 2.00000 88 -11.1150 2.00000 89 -11.1128 2.00000 90 -11.1067 2.00000 91 -11.1043 2.00000 92 -11.1001 2.00000 93 -11.0824 2.00000 94 -11.0811 2.00000 95 -9.3317 2.00000 96 -9.1193 2.00000 97 -9.0952 2.00000 98 -9.0949 2.00000 99 -9.0788 2.00000 100 -9.0202 2.00000 101 -8.8966 2.00000 102 -8.7908 2.00000 103 -8.7685 2.00000 104 -8.7294 2.00000 105 -8.7257 2.00000 106 -8.6274 2.00000 107 -7.8887 2.00000 108 -7.8591 2.00000 109 -7.8560 2.00000 110 -7.8387 2.00000 111 -7.6767 2.00000 112 -7.6589 2.00000 113 -7.6306 2.00000 114 -7.5757 2.00000 115 -7.5526 2.00000 116 -7.5347 2.00000 117 -7.5280 2.00000 118 -7.5106 2.00000 119 -7.4589 2.00000 120 -7.4476 2.00000 121 -7.3847 2.00000 122 -7.3839 2.00000 123 -7.3120 2.00000 124 -7.1977 2.00000 125 -7.0635 2.00000 126 -7.0063 2.00000 127 -6.8648 2.00000 128 -6.8039 2.00000 129 -6.7335 2.00000 130 -6.7285 2.00000 131 -6.6175 2.00000 132 -6.6154 2.00000 133 -6.5437 2.00000 134 -6.4638 2.00000 135 -6.4527 2.00000 136 -6.3878 2.00000 137 -6.3085 2.00000 138 -6.2869 2.00000 139 -6.2780 2.00000 140 -6.2390 2.00000 141 -6.2358 2.00000 142 -6.1118 2.00000 143 -6.0914 2.00000 144 -6.0814 2.00000 145 -5.9486 2.00000 146 -5.9194 2.00000 147 -5.8785 2.00000 148 -5.8615 2.00000 149 -5.8608 2.00000 150 -5.7344 2.00000 151 -5.6847 2.00000 152 -5.6173 2.00000 153 -5.2649 2.00000 154 -5.2514 2.00000 155 -5.0126 2.00000 156 -4.9299 2.00000 157 -4.8757 2.00000 158 -4.6965 2.00000 159 -4.6909 2.00000 160 -4.6685 2.00000 161 -4.5758 2.00000 162 -4.5399 2.00000 163 -4.3900 2.00000 164 -4.3824 2.00000 165 -4.3522 2.00000 166 -4.2751 2.00000 167 -4.2585 2.00000 168 -4.1243 2.00000 169 -4.1039 2.00000 170 -3.9888 2.00000 171 -3.6930 2.00000 172 -3.6766 2.00000 173 -3.6065 2.00000 174 -3.5280 2.00000 175 -3.4970 2.00000 176 -3.4844 2.00000 177 -3.4257 2.00000 178 -3.3591 2.00000 179 -3.3546 2.00000 180 -3.2869 2.00000 181 -3.2289 2.00000 182 -3.2030 2.00000 183 -3.1854 2.00000 184 -3.1454 2.00000 185 -3.1144 2.00000 186 -3.0948 2.00000 187 -3.0610 2.00000 188 -3.0593 2.00000 189 -3.0103 2.00000 190 -3.0067 2.00000 191 -2.9917 2.00000 192 -2.9831 2.00000 193 -2.9566 2.00000 194 -2.9497 2.00000 195 -2.8356 2.00000 196 -2.8053 2.00000 197 -2.7891 2.00000 198 -2.7869 2.00000 199 -2.7653 2.00000 200 -2.7356 2.00000 201 -2.7331 2.00000 202 -2.7021 2.00000 203 -2.6089 2.00000 204 -2.6085 2.00000 205 -2.6077 2.00000 206 -2.5920 2.00000 207 -2.5474 2.00000 208 -2.5432 2.00000 209 -2.4896 2.00000 210 -2.4581 2.00000 211 -2.4060 2.00000 212 -2.3155 2.00000 213 -2.3037 2.00000 214 -2.2941 2.00000 215 -2.2701 2.00000 216 -2.2467 2.00000 217 -2.2290 2.00000 218 -2.2233 2.00000 219 -2.2083 2.00000 220 -2.1490 2.00000 221 -2.1274 2.00000 222 -2.0870 2.00000 223 -2.0341 2.00000 224 -1.9859 2.00000 225 -1.8515 2.00000 226 -1.8415 2.00000 227 -1.8294 2.00000 228 -1.8261 2.00000 229 -1.7117 2.00000 230 -1.6963 2.00000 231 -1.5959 2.00000 232 -1.5836 2.00000 233 -1.5796 2.00000 234 -1.5490 2.00000 235 -1.5222 2.00000 236 -1.5203 2.00000 237 -1.5184 2.00000 238 -1.4562 2.00000 239 -1.4174 2.00000 240 -1.4000 2.00000 241 -1.3854 2.00000 242 -1.3424 2.00000 243 -1.2825 2.00000 244 -1.2713 2.00000 245 -1.1736 2.00000 246 -1.1618 2.00000 247 -1.1360 2.00000 248 -1.0984 2.00000 249 -1.0966 2.00000 250 -1.0299 2.00000 251 -1.0155 2.00000 252 -1.0153 2.00000 253 -1.0142 2.00000 254 -0.9923 2.00000 255 -0.9701 2.00000 256 -0.9681 2.00000 257 -0.9399 2.00000 258 -0.8950 2.00000 259 -0.8882 2.00000 260 -0.8565 2.00000 261 -0.8400 2.00000 262 -0.7686 2.00000 263 -0.7683 2.00000 264 -0.7482 2.00000 265 -0.7470 2.00000 266 -0.7234 2.00000 267 -0.7192 2.00000 268 -0.6838 2.00000 269 -0.6770 2.00000 270 -0.6587 2.00000 271 -0.6428 2.00000 272 -0.6054 2.00000 273 -0.6012 2.00000 274 -0.5561 2.00000 275 -0.5115 2.00000 276 -0.5108 2.00000 277 -0.4747 2.00000 278 -0.4444 2.00000 279 -0.4089 2.00000 280 -0.3855 2.00000 281 4.7822 0.00000 282 4.8078 0.00000 283 5.5117 0.00000 284 5.7557 0.00000 285 6.0281 0.00000 286 6.1002 0.00000 287 6.3619 0.00000 288 6.4225 0.00000 289 6.7358 0.00000 290 6.8201 0.00000 291 6.9458 0.00000 292 6.9872 0.00000 293 7.0737 0.00000 294 7.0851 0.00000 295 7.2606 0.00000 296 7.3171 0.00000 297 7.3884 0.00000 298 7.4336 0.00000 299 7.4341 0.00000 300 7.5154 0.00000 301 7.5358 0.00000 302 7.6467 0.00000 303 7.6717 0.00000 304 7.7427 0.00000 305 7.7438 0.00000 306 7.7678 0.00000 307 7.7787 0.00000 308 7.9451 0.00000 309 7.9536 0.00000 310 7.9716 0.00000 311 8.0370 0.00000 312 8.0941 0.00000 313 8.1042 0.00000 314 8.1391 0.00000 315 8.1594 0.00000 316 8.1671 0.00000 317 8.2412 0.00000 318 8.2477 0.00000 319 8.2678 0.00000 320 8.2819 0.00000 321 8.3032 0.00000 322 8.4250 0.00000 323 8.4394 0.00000 324 8.4430 0.00000 325 8.4723 0.00000 326 8.5166 0.00000 327 8.5266 0.00000 328 8.5617 0.00000 329 8.6149 0.00000 330 8.6260 0.00000 331 8.6522 0.00000 332 8.7125 0.00000 333 8.8026 0.00000 334 8.8209 0.00000 335 8.8229 0.00000 336 8.8410 0.00000 337 8.8486 0.00000 338 8.9333 0.00000 339 8.9533 0.00000 340 8.9788 0.00000 341 9.0114 0.00000 342 9.0866 0.00000 343 9.1070 0.00000 344 9.1113 0.00000 345 9.1185 0.00000 346 9.1823 0.00000 347 9.1964 0.00000 348 9.2367 0.00000 349 9.2427 0.00000 350 9.2847 0.00000 351 9.3234 0.00000 352 9.3543 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9579 2.00000 2 -27.9579 2.00000 3 -27.6369 2.00000 4 -27.6369 2.00000 5 -27.6143 2.00000 6 -27.6143 2.00000 7 -27.6072 2.00000 8 -27.6072 2.00000 9 -23.3834 2.00000 10 -23.3745 2.00000 11 -23.3220 2.00000 12 -23.3166 2.00000 13 -23.1013 2.00000 14 -23.0926 2.00000 15 -23.0412 2.00000 16 -23.0364 2.00000 17 -21.2398 2.00000 18 -21.2345 2.00000 19 -20.7469 2.00000 20 -20.7434 2.00000 21 -19.9793 2.00000 22 -19.9785 2.00000 23 -19.8709 2.00000 24 -19.8420 2.00000 25 -19.8320 2.00000 26 -19.8030 2.00000 27 -19.7848 2.00000 28 -19.7445 2.00000 29 -19.7411 2.00000 30 -19.7301 2.00000 31 -19.6643 2.00000 32 -19.6635 2.00000 33 -19.6092 2.00000 34 -19.6087 2.00000 35 -19.5657 2.00000 36 -19.4788 2.00000 37 -19.4686 2.00000 38 -19.3937 2.00000 39 -19.2169 2.00000 40 -19.1505 2.00000 41 -19.1368 2.00000 42 -19.0948 2.00000 43 -19.0857 2.00000 44 -19.0783 2.00000 45 -19.0581 2.00000 46 -19.0565 2.00000 47 -19.0348 2.00000 48 -19.0311 2.00000 49 -18.9973 2.00000 50 -18.9966 2.00000 51 -18.9290 2.00000 52 -18.8680 2.00000 53 -18.8659 2.00000 54 -18.8584 2.00000 55 -18.8161 2.00000 56 -18.7985 2.00000 57 -18.7754 2.00000 58 -18.7709 2.00000 59 -18.7639 2.00000 60 -18.7635 2.00000 61 -18.7194 2.00000 62 -18.7091 2.00000 63 -13.4346 2.00000 64 -13.4342 2.00000 65 -13.1190 2.00000 66 -13.1189 2.00000 67 -12.9832 2.00000 68 -12.9824 2.00000 69 -12.8510 2.00000 70 -12.8505 2.00000 71 -11.4861 2.00000 72 -11.4852 2.00000 73 -11.4601 2.00000 74 -11.4591 2.00000 75 -11.4430 2.00000 76 -11.4427 2.00000 77 -11.2137 2.00000 78 -11.2134 2.00000 79 -11.1743 2.00000 80 -11.1742 2.00000 81 -11.1662 2.00000 82 -11.1658 2.00000 83 -11.1560 2.00000 84 -11.1549 2.00000 85 -11.1422 2.00000 86 -11.1413 2.00000 87 -11.1187 2.00000 88 -11.1183 2.00000 89 -11.1071 2.00000 90 -11.1070 2.00000 91 -11.1042 2.00000 92 -11.1041 2.00000 93 -11.0816 2.00000 94 -11.0813 2.00000 95 -9.3328 2.00000 96 -9.1143 2.00000 97 -9.1055 2.00000 98 -9.0790 2.00000 99 -9.0774 2.00000 100 -9.0208 2.00000 101 -8.8929 2.00000 102 -8.8155 2.00000 103 -8.7590 2.00000 104 -8.7505 2.00000 105 -8.7137 2.00000 106 -8.6150 2.00000 107 -7.8750 2.00000 108 -7.8588 2.00000 109 -7.8574 2.00000 110 -7.8445 2.00000 111 -7.6775 2.00000 112 -7.6737 2.00000 113 -7.6316 2.00000 114 -7.5818 2.00000 115 -7.5751 2.00000 116 -7.5250 2.00000 117 -7.4904 2.00000 118 -7.4852 2.00000 119 -7.4707 2.00000 120 -7.4637 2.00000 121 -7.3914 2.00000 122 -7.3856 2.00000 123 -7.3226 2.00000 124 -7.1768 2.00000 125 -7.0661 2.00000 126 -7.0364 2.00000 127 -6.8650 2.00000 128 -6.8118 2.00000 129 -6.7292 2.00000 130 -6.6845 2.00000 131 -6.6151 2.00000 132 -6.6095 2.00000 133 -6.5257 2.00000 134 -6.5136 2.00000 135 -6.4546 2.00000 136 -6.4075 2.00000 137 -6.2946 2.00000 138 -6.2803 2.00000 139 -6.2612 2.00000 140 -6.2511 2.00000 141 -6.2328 2.00000 142 -6.1128 2.00000 143 -6.1022 2.00000 144 -6.0836 2.00000 145 -5.9442 2.00000 146 -5.9038 2.00000 147 -5.8993 2.00000 148 -5.8593 2.00000 149 -5.8443 2.00000 150 -5.7376 2.00000 151 -5.6666 2.00000 152 -5.6336 2.00000 153 -5.2697 2.00000 154 -5.2584 2.00000 155 -4.9745 2.00000 156 -4.9730 2.00000 157 -4.8540 2.00000 158 -4.7296 2.00000 159 -4.7043 2.00000 160 -4.6051 2.00000 161 -4.5683 2.00000 162 -4.5480 2.00000 163 -4.4383 2.00000 164 -4.3897 2.00000 165 -4.3387 2.00000 166 -4.2709 2.00000 167 -4.2492 2.00000 168 -4.1259 2.00000 169 -4.1087 2.00000 170 -3.9985 2.00000 171 -3.6899 2.00000 172 -3.6753 2.00000 173 -3.6149 2.00000 174 -3.5087 2.00000 175 -3.4947 2.00000 176 -3.4740 2.00000 177 -3.4261 2.00000 178 -3.3983 2.00000 179 -3.3373 2.00000 180 -3.2932 2.00000 181 -3.2247 2.00000 182 -3.2018 2.00000 183 -3.1453 2.00000 184 -3.1305 2.00000 185 -3.1195 2.00000 186 -3.1034 2.00000 187 -3.0637 2.00000 188 -3.0528 2.00000 189 -3.0448 2.00000 190 -3.0184 2.00000 191 -3.0137 2.00000 192 -2.9820 2.00000 193 -2.9788 2.00000 194 -2.8973 2.00000 195 -2.8386 2.00000 196 -2.8184 2.00000 197 -2.7890 2.00000 198 -2.7876 2.00000 199 -2.7492 2.00000 200 -2.7295 2.00000 201 -2.6930 2.00000 202 -2.6796 2.00000 203 -2.6656 2.00000 204 -2.6368 2.00000 205 -2.6121 2.00000 206 -2.5745 2.00000 207 -2.5477 2.00000 208 -2.5289 2.00000 209 -2.4773 2.00000 210 -2.4314 2.00000 211 -2.4018 2.00000 212 -2.3324 2.00000 213 -2.3278 2.00000 214 -2.2852 2.00000 215 -2.2676 2.00000 216 -2.2565 2.00000 217 -2.2296 2.00000 218 -2.2259 2.00000 219 -2.1842 2.00000 220 -2.1726 2.00000 221 -2.1316 2.00000 222 -2.0777 2.00000 223 -2.0473 2.00000 224 -1.9859 2.00000 225 -1.8594 2.00000 226 -1.8473 2.00000 227 -1.8356 2.00000 228 -1.8202 2.00000 229 -1.7167 2.00000 230 -1.6847 2.00000 231 -1.5965 2.00000 232 -1.5899 2.00000 233 -1.5701 2.00000 234 -1.5587 2.00000 235 -1.5292 2.00000 236 -1.5171 2.00000 237 -1.4998 2.00000 238 -1.4626 2.00000 239 -1.4248 2.00000 240 -1.4024 2.00000 241 -1.3586 2.00000 242 -1.3579 2.00000 243 -1.2830 2.00000 244 -1.2767 2.00000 245 -1.1819 2.00000 246 -1.1677 2.00000 247 -1.1390 2.00000 248 -1.0748 2.00000 249 -1.0564 2.00000 250 -1.0530 2.00000 251 -1.0209 2.00000 252 -1.0184 2.00000 253 -1.0135 2.00000 254 -1.0000 2.00000 255 -0.9916 2.00000 256 -0.9762 2.00000 257 -0.9242 2.00000 258 -0.9048 2.00000 259 -0.8738 2.00000 260 -0.8441 2.00000 261 -0.8155 2.00000 262 -0.7955 2.00000 263 -0.7731 2.00000 264 -0.7572 2.00000 265 -0.7278 2.00000 266 -0.7270 2.00000 267 -0.6962 2.00000 268 -0.6848 2.00000 269 -0.6801 2.00000 270 -0.6568 2.00000 271 -0.6538 2.00000 272 -0.6092 2.00000 273 -0.5916 2.00000 274 -0.5799 2.00000 275 -0.5355 2.00000 276 -0.4967 2.00000 277 -0.4722 2.00000 278 -0.4300 2.00000 279 -0.4140 2.00000 280 -0.3912 2.00000 281 4.8490 0.00000 282 4.8916 0.00000 283 5.3875 0.00000 284 5.6511 0.00000 285 6.0975 0.00000 286 6.2086 0.00000 287 6.2254 0.00000 288 6.2573 0.00000 289 6.7253 0.00000 290 6.8683 0.00000 291 6.9352 0.00000 292 6.9413 0.00000 293 7.1582 0.00000 294 7.2230 0.00000 295 7.2747 0.00000 296 7.3721 0.00000 297 7.3908 0.00000 298 7.4270 0.00000 299 7.4920 0.00000 300 7.4995 0.00000 301 7.5630 0.00000 302 7.6009 0.00000 303 7.6273 0.00000 304 7.7878 0.00000 305 7.7994 0.00000 306 7.8179 0.00000 307 7.8911 0.00000 308 7.8963 0.00000 309 7.9611 0.00000 310 7.9786 0.00000 311 8.0401 0.00000 312 8.0655 0.00000 313 8.0694 0.00000 314 8.1106 0.00000 315 8.1234 0.00000 316 8.2056 0.00000 317 8.2117 0.00000 318 8.2162 0.00000 319 8.2476 0.00000 320 8.2819 0.00000 321 8.3246 0.00000 322 8.3776 0.00000 323 8.4017 0.00000 324 8.4262 0.00000 325 8.4346 0.00000 326 8.4775 0.00000 327 8.5237 0.00000 328 8.5617 0.00000 329 8.6097 0.00000 330 8.6332 0.00000 331 8.6659 0.00000 332 8.6993 0.00000 333 8.7409 0.00000 334 8.8244 0.00000 335 8.8321 0.00000 336 8.8477 0.00000 337 8.8824 0.00000 338 8.9239 0.00000 339 8.9553 0.00000 340 8.9635 0.00000 341 9.0377 0.00000 342 9.0479 0.00000 343 9.0837 0.00000 344 9.1081 0.00000 345 9.1567 0.00000 346 9.1670 0.00000 347 9.1969 0.00000 348 9.2810 0.00000 349 9.2916 0.00000 350 9.3083 0.00000 351 9.3594 0.00000 352 9.3667 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9579 2.00000 2 -27.9579 2.00000 3 -27.6371 2.00000 4 -27.6367 2.00000 5 -27.6145 2.00000 6 -27.6141 2.00000 7 -27.6072 2.00000 8 -27.6072 2.00000 9 -23.3825 2.00000 10 -23.3754 2.00000 11 -23.3231 2.00000 12 -23.3156 2.00000 13 -23.1019 2.00000 14 -23.0919 2.00000 15 -23.0406 2.00000 16 -23.0370 2.00000 17 -21.2398 2.00000 18 -21.2345 2.00000 19 -20.7469 2.00000 20 -20.7434 2.00000 21 -19.9792 2.00000 22 -19.9785 2.00000 23 -19.8729 2.00000 24 -19.8385 2.00000 25 -19.8264 2.00000 26 -19.8115 2.00000 27 -19.7860 2.00000 28 -19.7419 2.00000 29 -19.7407 2.00000 30 -19.7301 2.00000 31 -19.6654 2.00000 32 -19.6630 2.00000 33 -19.6089 2.00000 34 -19.6085 2.00000 35 -19.5661 2.00000 36 -19.4793 2.00000 37 -19.4688 2.00000 38 -19.3931 2.00000 39 -19.2186 2.00000 40 -19.1519 2.00000 41 -19.1357 2.00000 42 -19.0916 2.00000 43 -19.0844 2.00000 44 -19.0779 2.00000 45 -19.0624 2.00000 46 -19.0549 2.00000 47 -19.0340 2.00000 48 -19.0321 2.00000 49 -18.9986 2.00000 50 -18.9959 2.00000 51 -18.9287 2.00000 52 -18.8689 2.00000 53 -18.8666 2.00000 54 -18.8578 2.00000 55 -18.8164 2.00000 56 -18.7966 2.00000 57 -18.7762 2.00000 58 -18.7709 2.00000 59 -18.7638 2.00000 60 -18.7636 2.00000 61 -18.7196 2.00000 62 -18.7091 2.00000 63 -13.4352 2.00000 64 -13.4336 2.00000 65 -13.1189 2.00000 66 -13.1189 2.00000 67 -12.9832 2.00000 68 -12.9822 2.00000 69 -12.8525 2.00000 70 -12.8488 2.00000 71 -11.4860 2.00000 72 -11.4855 2.00000 73 -11.4614 2.00000 74 -11.4578 2.00000 75 -11.4429 2.00000 76 -11.4429 2.00000 77 -11.2152 2.00000 78 -11.2114 2.00000 79 -11.1742 2.00000 80 -11.1734 2.00000 81 -11.1711 2.00000 82 -11.1619 2.00000 83 -11.1574 2.00000 84 -11.1519 2.00000 85 -11.1452 2.00000 86 -11.1415 2.00000 87 -11.1196 2.00000 88 -11.1147 2.00000 89 -11.1142 2.00000 90 -11.1060 2.00000 91 -11.1049 2.00000 92 -11.0994 2.00000 93 -11.0824 2.00000 94 -11.0807 2.00000 95 -9.3341 2.00000 96 -9.1116 2.00000 97 -9.0946 2.00000 98 -9.0887 2.00000 99 -9.0701 2.00000 100 -9.0090 2.00000 101 -8.9215 2.00000 102 -8.7969 2.00000 103 -8.7784 2.00000 104 -8.7347 2.00000 105 -8.7238 2.00000 106 -8.6125 2.00000 107 -7.8650 2.00000 108 -7.8607 2.00000 109 -7.8520 2.00000 110 -7.8458 2.00000 111 -7.6899 2.00000 112 -7.6513 2.00000 113 -7.6333 2.00000 114 -7.6096 2.00000 115 -7.5732 2.00000 116 -7.5191 2.00000 117 -7.5071 2.00000 118 -7.4989 2.00000 119 -7.4503 2.00000 120 -7.4363 2.00000 121 -7.4152 2.00000 122 -7.4100 2.00000 123 -7.3012 2.00000 124 -7.1851 2.00000 125 -7.0424 2.00000 126 -7.0267 2.00000 127 -6.8871 2.00000 128 -6.7770 2.00000 129 -6.7418 2.00000 130 -6.6989 2.00000 131 -6.6137 2.00000 132 -6.6049 2.00000 133 -6.5375 2.00000 134 -6.4973 2.00000 135 -6.4972 2.00000 136 -6.3948 2.00000 137 -6.2823 2.00000 138 -6.2691 2.00000 139 -6.2670 2.00000 140 -6.2480 2.00000 141 -6.2298 2.00000 142 -6.1405 2.00000 143 -6.0805 2.00000 144 -6.0789 2.00000 145 -5.9530 2.00000 146 -5.9076 2.00000 147 -5.9075 2.00000 148 -5.8511 2.00000 149 -5.8208 2.00000 150 -5.7389 2.00000 151 -5.6583 2.00000 152 -5.6525 2.00000 153 -5.3134 2.00000 154 -5.2104 2.00000 155 -5.0034 2.00000 156 -4.9505 2.00000 157 -4.8265 2.00000 158 -4.7980 2.00000 159 -4.6736 2.00000 160 -4.5756 2.00000 161 -4.5692 2.00000 162 -4.4866 2.00000 163 -4.4756 2.00000 164 -4.4710 2.00000 165 -4.3161 2.00000 166 -4.2803 2.00000 167 -4.2666 2.00000 168 -4.1166 2.00000 169 -4.0811 2.00000 170 -3.9898 2.00000 171 -3.7159 2.00000 172 -3.6802 2.00000 173 -3.6021 2.00000 174 -3.5133 2.00000 175 -3.5043 2.00000 176 -3.4819 2.00000 177 -3.4085 2.00000 178 -3.4014 2.00000 179 -3.3465 2.00000 180 -3.2910 2.00000 181 -3.1972 2.00000 182 -3.1477 2.00000 183 -3.1436 2.00000 184 -3.1389 2.00000 185 -3.1267 2.00000 186 -3.1034 2.00000 187 -3.0591 2.00000 188 -3.0385 2.00000 189 -3.0368 2.00000 190 -3.0343 2.00000 191 -3.0046 2.00000 192 -2.9902 2.00000 193 -2.9593 2.00000 194 -2.9510 2.00000 195 -2.8727 2.00000 196 -2.8018 2.00000 197 -2.7805 2.00000 198 -2.7484 2.00000 199 -2.7416 2.00000 200 -2.7217 2.00000 201 -2.7214 2.00000 202 -2.6865 2.00000 203 -2.6604 2.00000 204 -2.6398 2.00000 205 -2.6308 2.00000 206 -2.5741 2.00000 207 -2.5447 2.00000 208 -2.5357 2.00000 209 -2.4621 2.00000 210 -2.4513 2.00000 211 -2.3916 2.00000 212 -2.3709 2.00000 213 -2.3113 2.00000 214 -2.3028 2.00000 215 -2.2661 2.00000 216 -2.2316 2.00000 217 -2.2183 2.00000 218 -2.2052 2.00000 219 -2.1925 2.00000 220 -2.1674 2.00000 221 -2.1589 2.00000 222 -2.0785 2.00000 223 -2.0398 2.00000 224 -1.9828 2.00000 225 -1.8721 2.00000 226 -1.8529 2.00000 227 -1.8382 2.00000 228 -1.8196 2.00000 229 -1.7136 2.00000 230 -1.6722 2.00000 231 -1.5936 2.00000 232 -1.5893 2.00000 233 -1.5749 2.00000 234 -1.5412 2.00000 235 -1.5332 2.00000 236 -1.5280 2.00000 237 -1.5068 2.00000 238 -1.4543 2.00000 239 -1.4313 2.00000 240 -1.4050 2.00000 241 -1.3736 2.00000 242 -1.3519 2.00000 243 -1.3052 2.00000 244 -1.2656 2.00000 245 -1.1770 2.00000 246 -1.1747 2.00000 247 -1.0956 2.00000 248 -1.0900 2.00000 249 -1.0646 2.00000 250 -1.0542 2.00000 251 -1.0343 2.00000 252 -1.0280 2.00000 253 -1.0226 2.00000 254 -1.0023 2.00000 255 -0.9979 2.00000 256 -0.9462 2.00000 257 -0.9048 2.00000 258 -0.8971 2.00000 259 -0.8670 2.00000 260 -0.8589 2.00000 261 -0.8160 2.00000 262 -0.7885 2.00000 263 -0.7616 2.00000 264 -0.7576 2.00000 265 -0.7261 2.00000 266 -0.7215 2.00000 267 -0.7186 2.00000 268 -0.7065 2.00000 269 -0.6735 2.00000 270 -0.6722 2.00000 271 -0.6254 2.00000 272 -0.6089 2.00000 273 -0.5895 2.00000 274 -0.5788 2.00000 275 -0.5148 2.00000 276 -0.5138 2.00000 277 -0.5053 2.00000 278 -0.4265 2.00000 279 -0.4215 2.00000 280 -0.3687 2.00000 281 4.8773 0.00000 282 4.9317 0.00000 283 5.4917 0.00000 284 5.6829 0.00000 285 5.7665 0.00000 286 5.9179 0.00000 287 6.4901 0.00000 288 6.4969 0.00000 289 6.5889 0.00000 290 6.7053 0.00000 291 6.9765 0.00000 292 7.0653 0.00000 293 7.1940 0.00000 294 7.2390 0.00000 295 7.2563 0.00000 296 7.2726 0.00000 297 7.4090 0.00000 298 7.4209 0.00000 299 7.4639 0.00000 300 7.4977 0.00000 301 7.6718 0.00000 302 7.7188 0.00000 303 7.7742 0.00000 304 7.7770 0.00000 305 7.8203 0.00000 306 7.8620 0.00000 307 7.8784 0.00000 308 7.8962 0.00000 309 7.9350 0.00000 310 7.9477 0.00000 311 8.0043 0.00000 312 8.0957 0.00000 313 8.1046 0.00000 314 8.1120 0.00000 315 8.1175 0.00000 316 8.1270 0.00000 317 8.1889 0.00000 318 8.2235 0.00000 319 8.2326 0.00000 320 8.2720 0.00000 321 8.2885 0.00000 322 8.3500 0.00000 323 8.3817 0.00000 324 8.4020 0.00000 325 8.4515 0.00000 326 8.4826 0.00000 327 8.6112 0.00000 328 8.6177 0.00000 329 8.6197 0.00000 330 8.6750 0.00000 331 8.6790 0.00000 332 8.6820 0.00000 333 8.7003 0.00000 334 8.7348 0.00000 335 8.7881 0.00000 336 8.7967 0.00000 337 8.8312 0.00000 338 8.8458 0.00000 339 8.9159 0.00000 340 8.9351 0.00000 341 9.0136 0.00000 342 9.1225 0.00000 343 9.1326 0.00000 344 9.1793 0.00000 345 9.2202 0.00000 346 9.2209 0.00000 347 9.2248 0.00000 348 9.2774 0.00000 349 9.2865 0.00000 350 9.2958 0.00000 351 9.3128 0.00000 352 9.3144 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.158 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.158 -2.165 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.717 0.000 -0.000 -16.472 0.000 -0.000 -0.000 -0.001 0.000 -16.721 0.001 0.000 -16.476 0.001 -0.002 -0.003 -0.000 0.001 -16.719 -0.000 0.001 -16.473 0.000 0.000 -16.472 0.000 -0.000 -16.223 0.000 -0.000 -0.000 -0.001 0.000 -16.476 0.001 0.000 -16.226 0.001 -0.002 -0.003 -0.000 0.001 -16.473 -0.000 0.001 -16.224 -0.000 -0.000 -0.003 -0.000 0.000 -0.003 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.009 -0.048 0.000 0.010 0.048 0.000 0.000 0.001 -0.000 0.000 -0.006 0.221 0.000 0.068 0.115 0.000 -0.061 -0.085 0.000 0.000 -0.000 -0.002 0.000 0.000 0.000 3.397 0.000 0.000 -1.367 0.000 0.000 0.046 0.007 0.000 0.000 0.000 -0.009 0.068 0.000 3.200 -0.063 0.000 -1.213 0.065 0.000 0.000 0.035 -0.005 -0.011 -0.048 0.115 0.000 -0.063 3.356 0.000 0.065 -1.341 0.000 0.000 -0.033 -0.021 0.013 0.000 0.000 -1.367 0.000 0.000 1.348 0.000 0.000 -0.036 -0.007 0.000 0.000 0.000 0.010 -0.061 0.000 -1.213 0.065 0.000 1.236 -0.068 0.000 0.000 -0.029 0.008 0.010 0.048 -0.085 0.000 0.065 -1.341 0.000 -0.068 1.337 0.000 0.000 0.026 0.019 -0.008 0.000 0.000 0.046 0.000 0.000 -0.036 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.035 -0.033 0.000 -0.029 0.026 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.002 0.000 -0.005 -0.021 0.000 0.008 0.019 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.011 0.013 0.000 0.010 -0.008 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2962029 Edisp (eV): -12.17695 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1147.32221 1147.32221 1147.32221 Ewald -5177.99381 -7724.89503 -8004.51360 0.00000 0.00000 181.36587 Hartree 5771.66266 4107.25091 4249.94831 -0.00003 -0.00000 141.07548 E(xc) -2509.60807 -2514.08730 -2516.03838 0.00016 0.00001 0.64467 Local -8765.28268 -4779.54520 -4717.39352 0.00179 0.00005 -319.46556 n-local -688.07978 -697.38796 -700.42394 -0.01175 -0.00099 -0.35545 augment 151.89096 165.87460 169.14030 -0.00103 -0.00026 0.51100 Kinetic 10088.81797 10317.38038 10387.29653 0.06423 0.00671 -5.09952 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.30368 -13.82263 -14.18194 -0.00000 0.00000 0.00357 ------------------------------------------------------------------------------------- Total 5.42576 8.08997 1.15596 0.00000 0.00000 -1.31996 in kB 5.77606 8.61227 1.23059 0.00000 0.00000 -1.40517 external pressure = 5.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1505.01 direct lattice vectors reciprocal lattice vectors 19.586448089 0.000000000 0.082909465 0.051038241 -0.061502238 0.004126688 9.793224045 8.129785514 0.041454733 0.000000000 0.123004475 0.000000000 -0.763945356 0.000000000 9.448358371 -0.000447861 0.000000000 0.105802280 length of vectors 19.586623566 12.728015092 9.479192392 0.080027850 0.123004475 0.105803228 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.145E+03 0.150E-05 0.522E+02 0.143E+03 0.108E-10 -.525E+02 0.121E+01 0.000E+00 0.295E+00 -.236E-02 0.197E-06 0.186E-02 0.145E+03 -.150E-05 -.522E+02 -.143E+03 -.106E-10 0.525E+02 -.121E+01 0.000E+00 -.295E+00 0.236E-02 -.197E-06 -.186E-02 -.154E+03 -.439E-05 0.550E+02 0.153E+03 0.370E-10 -.551E+02 0.118E+01 0.000E+00 0.311E-01 0.166E-01 -.277E-06 0.372E-02 0.154E+03 0.439E-05 -.550E+02 -.153E+03 -.352E-10 0.551E+02 -.118E+01 0.000E+00 -.311E-01 -.166E-01 0.277E-06 -.372E-02 -.412E+02 -.894E+02 -.558E+02 0.406E+02 0.884E+02 0.562E+02 0.573E+00 0.987E+00 -.337E+00 0.635E-02 0.601E-02 -.326E-04 0.412E+02 -.894E+02 0.558E+02 -.406E+02 0.884E+02 -.562E+02 -.573E+00 0.987E+00 0.337E+00 -.635E-02 0.601E-02 0.326E-04 0.412E+02 0.894E+02 0.558E+02 -.406E+02 -.884E+02 -.562E+02 -.573E+00 -.987E+00 0.337E+00 -.635E-02 -.601E-02 0.326E-04 -.412E+02 0.894E+02 -.558E+02 0.406E+02 -.884E+02 0.562E+02 0.573E+00 -.987E+00 -.337E+00 0.635E-02 -.601E-02 -.326E-04 0.184E-13 0.824E-14 -.288E-11 0.256E-12 -.164E-12 -.251E-12 -.248E-23 0.000E+00 -.165E-23 0.201E-12 0.111E-12 0.136E-12 -.490E-14 0.854E-13 0.131E-13 0.329E-12 0.203E-12 -.684E-13 -.331E-23 0.000E+00 0.331E-23 -.368E-12 -.362E-12 0.420E-13 -.548E-13 -.249E-13 -.305E-13 -.436E-12 -.137E-12 -.175E-12 0.765E-23 0.000E+00 0.000E+00 0.347E-12 0.728E-12 0.454E-12 -.827E-12 -.899E-13 0.217E-11 -.135E-12 0.553E-12 -.560E-14 -.527E-23 0.000E+00 -.827E-24 0.111E-12 -.328E-12 -.139E-12 0.594E+00 0.327E+01 -.444E+01 -.615E+00 -.287E+01 0.402E+01 -.288E-01 -.459E+00 0.455E+00 0.962E-04 0.231E-02 0.465E-03 -.594E+00 0.327E+01 0.444E+01 0.615E+00 -.287E+01 -.402E+01 0.288E-01 -.459E+00 -.455E+00 -.964E-04 0.231E-02 -.465E-03 -.594E+00 -.327E+01 0.444E+01 0.615E+00 0.287E+01 -.402E+01 0.288E-01 0.459E+00 -.455E+00 -.962E-04 -.231E-02 -.465E-03 0.594E+00 -.327E+01 -.444E+01 -.615E+00 0.287E+01 0.402E+01 -.288E-01 0.459E+00 0.455E+00 0.964E-04 -.231E-02 0.465E-03 -.458E+02 0.492E+00 0.127E+01 0.448E+02 -.183E+01 -.166E+01 0.810E+00 0.915E+00 0.433E+00 0.784E-02 0.869E-02 0.825E-03 0.458E+02 0.492E+00 -.127E+01 -.448E+02 -.183E+01 0.166E+01 -.810E+00 0.915E+00 -.433E+00 -.784E-02 0.869E-02 -.825E-03 0.458E+02 -.492E+00 -.127E+01 -.448E+02 0.183E+01 0.166E+01 -.810E+00 -.915E+00 -.433E+00 -.784E-02 -.869E-02 -.825E-03 -.458E+02 -.492E+00 0.127E+01 0.448E+02 0.183E+01 -.166E+01 0.810E+00 -.915E+00 0.433E+00 0.784E-02 -.869E-02 0.825E-03 0.533E+02 0.420E+01 0.867E+01 -.555E+02 -.333E+01 -.767E+01 0.237E+01 -.930E+00 -.115E+01 -.109E-01 0.237E-02 -.226E-02 -.533E+02 0.420E+01 -.867E+01 0.555E+02 -.333E+01 0.767E+01 -.237E+01 -.930E+00 0.115E+01 0.109E-01 0.237E-02 0.226E-02 -.533E+02 -.420E+01 -.867E+01 0.555E+02 0.333E+01 0.767E+01 -.237E+01 0.930E+00 0.115E+01 0.109E-01 -.237E-02 0.226E-02 0.533E+02 -.420E+01 0.867E+01 -.555E+02 0.333E+01 -.767E+01 0.237E+01 0.930E+00 -.115E+01 -.109E-01 -.237E-02 -.226E-02 0.942E+01 -.243E-05 -.575E+02 -.968E+01 0.103E-10 0.577E+02 0.198E+00 0.000E+00 -.231E+00 0.118E-01 -.378E-06 0.108E-02 -.942E+01 0.243E-05 0.575E+02 0.968E+01 -.978E-11 -.577E+02 -.198E+00 0.000E+00 0.231E+00 -.118E-01 0.378E-06 -.108E-02 0.761E+00 -.185E-05 0.832E+02 -.714E+00 0.636E-11 -.836E+02 -.184E+00 0.000E+00 0.355E+00 0.161E-01 -.769E-07 0.112E-02 -.761E+00 0.185E-05 -.832E+02 0.714E+00 -.582E-11 0.836E+02 0.184E+00 0.000E+00 -.355E+00 -.161E-01 0.769E-07 -.112E-02 0.945E+01 -.803E+02 0.271E+02 -.953E+01 0.804E+02 -.276E+02 0.487E-01 -.142E-01 0.394E+00 0.422E-02 0.315E-02 0.656E-03 -.945E+01 -.803E+02 -.271E+02 0.953E+01 0.804E+02 0.276E+02 -.487E-01 -.142E-01 -.394E+00 -.422E-02 0.315E-02 -.656E-03 -.945E+01 0.803E+02 -.271E+02 0.953E+01 -.804E+02 0.276E+02 -.487E-01 0.142E-01 -.394E+00 -.422E-02 -.315E-02 -.656E-03 0.945E+01 0.803E+02 0.271E+02 -.953E+01 -.804E+02 -.276E+02 0.487E-01 0.142E-01 0.394E+00 0.422E-02 -.315E-02 0.656E-03 0.127E+02 -.186E+03 0.123E+03 -.232E+02 0.220E+03 -.146E+03 0.106E+02 -.341E+02 0.231E+02 0.685E-02 0.756E-02 -.168E-02 -.127E+02 -.186E+03 -.123E+03 0.232E+02 0.220E+03 0.146E+03 -.106E+02 -.341E+02 -.231E+02 -.685E-02 0.756E-02 0.168E-02 -.127E+02 0.186E+03 -.123E+03 0.232E+02 -.220E+03 0.146E+03 -.106E+02 0.341E+02 -.231E+02 -.685E-02 -.756E-02 0.168E-02 0.127E+02 0.186E+03 0.123E+03 -.232E+02 -.220E+03 -.146E+03 0.106E+02 0.341E+02 0.231E+02 0.685E-02 -.756E-02 -.168E-02 0.104E+02 0.192E+03 0.128E+03 -.197E+02 -.225E+03 -.153E+03 0.935E+01 0.336E+02 0.255E+02 0.700E-02 0.744E-02 0.221E-03 -.104E+02 0.192E+03 -.128E+03 0.197E+02 -.225E+03 0.153E+03 -.935E+01 0.336E+02 -.255E+02 -.700E-02 0.744E-02 -.220E-03 -.104E+02 -.192E+03 -.128E+03 0.197E+02 0.225E+03 0.153E+03 -.935E+01 -.336E+02 -.255E+02 -.700E-02 -.744E-02 -.221E-03 0.104E+02 -.192E+03 0.128E+03 -.197E+02 0.225E+03 -.153E+03 0.935E+01 -.336E+02 0.255E+02 0.700E-02 -.744E-02 0.220E-03 0.313E+02 0.294E+02 -.214E+03 -.432E+02 -.353E+02 0.253E+03 0.119E+02 0.594E+01 -.394E+02 0.717E-02 0.794E-02 -.533E-04 -.313E+02 0.294E+02 0.214E+03 0.432E+02 -.353E+02 -.253E+03 -.119E+02 0.594E+01 0.394E+02 -.717E-02 0.794E-02 0.534E-04 -.313E+02 -.294E+02 0.214E+03 0.432E+02 0.353E+02 -.253E+03 -.119E+02 -.594E+01 0.394E+02 -.717E-02 -.794E-02 0.533E-04 0.313E+02 -.294E+02 -.214E+03 -.432E+02 0.353E+02 0.253E+03 0.119E+02 -.594E+01 -.394E+02 0.717E-02 -.794E-02 -.534E-04 -.660E+00 -.208E+03 0.856E+02 -.760E+01 0.245E+03 -.101E+03 0.818E+01 -.365E+02 0.149E+02 0.522E-02 0.929E-02 0.280E-03 0.660E+00 -.208E+03 -.856E+02 0.760E+01 0.245E+03 0.101E+03 -.818E+01 -.365E+02 -.149E+02 -.522E-02 0.929E-02 -.280E-03 0.660E+00 0.208E+03 -.856E+02 0.760E+01 -.245E+03 0.101E+03 -.818E+01 0.365E+02 -.149E+02 -.522E-02 -.929E-02 -.280E-03 -.660E+00 0.208E+03 0.856E+02 -.760E+01 -.245E+03 -.101E+03 0.818E+01 0.365E+02 0.149E+02 0.522E-02 -.929E-02 0.280E-03 0.583E+01 0.197E+03 0.101E+03 -.154E+02 -.231E+03 -.117E+03 0.958E+01 0.343E+02 0.165E+02 0.793E-02 -.162E-02 0.762E-03 -.583E+01 0.197E+03 -.101E+03 0.154E+02 -.231E+03 0.117E+03 -.958E+01 0.343E+02 -.165E+02 -.793E-02 -.162E-02 -.762E-03 -.583E+01 -.197E+03 -.101E+03 0.154E+02 0.231E+03 0.117E+03 -.958E+01 -.343E+02 -.165E+02 -.793E-02 0.162E-02 -.762E-03 0.583E+01 -.197E+03 0.101E+03 -.154E+02 0.231E+03 -.117E+03 0.958E+01 -.343E+02 0.165E+02 0.793E-02 0.162E-02 0.762E-03 0.179E+02 -.171E+02 -.219E+03 -.294E+02 0.215E+02 0.256E+03 0.114E+02 -.440E+01 -.371E+02 0.837E-02 0.466E-02 0.269E-02 -.179E+02 -.171E+02 0.219E+03 0.294E+02 0.215E+02 -.256E+03 -.114E+02 -.440E+01 0.371E+02 -.837E-02 0.466E-02 -.269E-02 -.179E+02 0.171E+02 0.219E+03 0.294E+02 -.215E+02 -.256E+03 -.114E+02 0.440E+01 0.371E+02 -.837E-02 -.466E-02 -.269E-02 0.179E+02 0.171E+02 -.219E+03 -.294E+02 -.215E+02 0.256E+03 0.114E+02 0.440E+01 -.371E+02 0.837E-02 -.466E-02 0.269E-02 -.250E+03 -.464E+02 -.107E+02 0.291E+03 0.524E+02 0.143E+02 -.405E+02 -.590E+01 -.366E+01 0.760E-02 0.552E-02 0.865E-03 0.250E+03 -.464E+02 0.107E+02 -.291E+03 0.524E+02 -.143E+02 0.405E+02 -.590E+01 0.366E+01 -.760E-02 0.552E-02 -.865E-03 0.250E+03 0.464E+02 0.107E+02 -.291E+03 -.524E+02 -.143E+02 0.405E+02 0.590E+01 0.366E+01 -.760E-02 -.552E-02 -.865E-03 -.250E+03 0.464E+02 -.107E+02 0.291E+03 -.524E+02 0.143E+02 -.405E+02 0.590E+01 -.366E+01 0.760E-02 -.552E-02 0.865E-03 -.282E+03 0.186E+02 -.668E+01 0.329E+03 -.193E+02 0.852E+01 -.469E+02 0.647E+00 -.187E+01 0.137E-01 0.148E-02 0.191E-02 0.282E+03 0.186E+02 0.668E+01 -.329E+03 -.193E+02 -.852E+01 0.469E+02 0.647E+00 0.187E+01 -.137E-01 0.148E-02 -.191E-02 0.282E+03 -.186E+02 0.668E+01 -.329E+03 0.193E+02 -.852E+01 0.469E+02 -.647E+00 0.187E+01 -.137E-01 -.148E-02 -.191E-02 -.282E+03 -.186E+02 -.668E+01 0.329E+03 0.193E+02 0.852E+01 -.469E+02 -.647E+00 -.187E+01 0.137E-01 -.148E-02 0.191E-02 -.206E+02 0.889E-05 -.102E+03 0.745E+01 0.577E-12 0.651E+02 0.134E+02 0.000E+00 0.371E+02 0.525E-02 -.411E-06 -.129E-02 0.206E+02 -.889E-05 0.102E+03 -.745E+01 0.254E-12 -.651E+02 -.134E+02 0.000E+00 -.371E+02 -.525E-02 0.411E-06 0.129E-02 0.221E+02 0.784E-06 -.782E+02 -.272E+02 -.692E-11 0.424E+02 0.553E+01 0.000E+00 0.354E+02 0.352E-02 0.110E-07 -.615E-02 -.221E+02 -.784E-06 0.782E+02 0.272E+02 0.602E-11 -.424E+02 -.553E+01 0.000E+00 -.354E+02 -.352E-02 -.110E-07 0.615E-02 0.226E+02 0.554E+02 0.448E+01 -.256E+02 -.219E+02 -.134E+02 0.331E+01 -.333E+02 0.909E+01 0.102E-01 0.227E-02 0.838E-03 -.226E+02 0.554E+02 -.448E+01 0.256E+02 -.219E+02 0.134E+02 -.331E+01 -.333E+02 -.909E+01 -.102E-01 0.228E-02 -.838E-03 -.226E+02 -.554E+02 -.448E+01 0.256E+02 0.219E+02 0.134E+02 -.331E+01 0.333E+02 -.909E+01 -.102E-01 -.227E-02 -.838E-03 0.226E+02 -.554E+02 0.448E+01 -.256E+02 0.219E+02 -.134E+02 0.331E+01 0.333E+02 0.909E+01 0.102E-01 -.228E-02 0.838E-03 -.114E+02 -.890E+02 0.974E+02 -.602E+01 0.610E+02 -.122E+03 0.177E+02 0.282E+02 0.243E+02 0.332E-02 0.731E-02 0.233E-02 0.114E+02 -.890E+02 -.974E+02 0.602E+01 0.610E+02 0.122E+03 -.177E+02 0.282E+02 -.243E+02 -.332E-02 0.731E-02 -.233E-02 0.114E+02 0.890E+02 -.974E+02 0.602E+01 -.610E+02 0.122E+03 -.177E+02 -.282E+02 -.243E+02 -.332E-02 -.731E-02 -.233E-02 -.114E+02 0.890E+02 0.974E+02 -.602E+01 -.610E+02 -.122E+03 0.177E+02 -.282E+02 0.243E+02 0.332E-02 -.731E-02 0.233E-02 -.232E+02 0.674E+02 0.111E+03 0.156E+02 -.329E+02 -.133E+03 0.766E+01 -.342E+02 0.218E+02 0.784E-03 0.318E-02 -.123E-02 0.232E+02 0.674E+02 -.111E+03 -.156E+02 -.329E+02 0.133E+03 -.766E+01 -.342E+02 -.218E+02 -.784E-03 0.318E-02 0.123E-02 0.232E+02 -.674E+02 -.111E+03 -.156E+02 0.329E+02 0.133E+03 -.766E+01 0.342E+02 -.218E+02 -.784E-03 -.318E-02 0.123E-02 -.232E+02 -.674E+02 0.111E+03 0.156E+02 0.329E+02 -.133E+03 0.766E+01 0.342E+02 0.218E+02 0.784E-03 -.318E-02 -.123E-02 -.196E+02 0.463E+02 -.347E+02 0.414E+02 -.262E+02 0.499E+02 -.217E+02 -.203E+02 -.153E+02 0.983E-02 -.973E-03 0.245E-02 0.196E+02 0.463E+02 0.347E+02 -.414E+02 -.262E+02 -.499E+02 0.217E+02 -.203E+02 0.153E+02 -.983E-02 -.973E-03 -.245E-02 0.196E+02 -.463E+02 0.347E+02 -.414E+02 0.262E+02 -.499E+02 0.217E+02 0.203E+02 0.153E+02 -.983E-02 0.973E-03 -.245E-02 -.196E+02 -.463E+02 -.347E+02 0.414E+02 0.262E+02 0.499E+02 -.217E+02 0.203E+02 -.153E+02 0.983E-02 0.973E-03 0.245E-02 0.808E+01 -.554E-05 -.517E+02 -.369E+02 -.915E-11 0.303E+02 0.291E+02 0.000E+00 0.215E+02 0.600E-02 0.140E-06 -.148E-02 -.808E+01 0.554E-05 0.517E+02 0.369E+02 0.912E-11 -.303E+02 -.291E+02 0.000E+00 -.215E+02 -.600E-02 -.140E-06 0.148E-02 -.778E+02 0.263E-05 -.400E+02 0.860E+02 0.763E-12 0.416E+02 -.789E+01 0.000E+00 -.168E+01 0.273E-02 -.835E-07 0.201E-03 0.778E+02 -.263E-05 0.400E+02 -.860E+02 -.625E-12 -.416E+02 0.789E+01 0.000E+00 0.168E+01 -.273E-02 0.835E-07 -.201E-03 0.320E+02 0.213E-05 -.887E+02 -.363E+02 -.101E-12 0.963E+02 0.420E+01 0.000E+00 -.733E+01 0.406E-03 -.463E-07 0.110E-03 -.320E+02 -.213E-05 0.887E+02 0.363E+02 0.207E-12 -.963E+02 -.420E+01 0.000E+00 0.733E+01 -.406E-03 0.463E-07 -.110E-03 -.507E+02 0.192E-05 -.271E+02 0.568E+02 -.146E-11 0.292E+02 -.632E+01 0.000E+00 -.177E+01 0.161E-02 -.424E-08 -.380E-03 0.507E+02 -.192E-05 0.271E+02 -.568E+02 0.127E-11 -.292E+02 0.632E+01 0.000E+00 0.177E+01 -.161E-02 0.424E-08 0.380E-03 0.498E+02 0.595E-06 -.849E+02 -.549E+02 -.135E-11 0.922E+02 0.493E+01 0.000E+00 -.699E+01 -.146E-03 -.495E-08 -.521E-03 -.498E+02 -.595E-06 0.849E+02 0.549E+02 0.115E-11 -.922E+02 -.493E+01 0.000E+00 0.699E+01 0.146E-03 0.495E-08 0.521E-03 -.386E+02 0.301E+02 -.450E+02 0.431E+02 -.322E+02 0.496E+02 -.465E+01 0.212E+01 -.478E+01 0.818E-03 -.553E-04 -.889E-04 0.386E+02 0.301E+02 0.450E+02 -.431E+02 -.322E+02 -.496E+02 0.465E+01 0.212E+01 0.478E+01 -.818E-03 -.552E-04 0.889E-04 0.386E+02 -.301E+02 0.450E+02 -.431E+02 0.322E+02 -.496E+02 0.465E+01 -.212E+01 0.478E+01 -.818E-03 0.553E-04 0.889E-04 -.386E+02 -.301E+02 -.450E+02 0.431E+02 0.322E+02 0.496E+02 -.465E+01 -.212E+01 -.478E+01 0.818E-03 0.552E-04 -.889E-04 0.452E+02 0.652E+02 0.206E+02 -.500E+02 -.715E+02 -.225E+02 0.482E+01 0.610E+01 0.189E+01 0.216E-02 0.299E-03 0.878E-06 -.452E+02 0.652E+02 -.206E+02 0.500E+02 -.715E+02 0.225E+02 -.482E+01 0.610E+01 -.189E+01 -.216E-02 0.299E-03 -.843E-06 -.452E+02 -.652E+02 -.206E+02 0.500E+02 0.715E+02 0.225E+02 -.482E+01 -.610E+01 -.189E+01 -.216E-02 -.299E-03 -.878E-06 0.452E+02 -.652E+02 0.206E+02 -.500E+02 0.715E+02 -.225E+02 0.482E+01 -.610E+01 0.189E+01 0.216E-02 -.299E-03 0.843E-06 -.713E+02 -.322E+02 0.142E+02 0.789E+02 0.334E+02 -.147E+02 -.748E+01 -.135E+01 0.443E+00 0.152E-02 0.111E-02 0.418E-03 0.713E+02 -.322E+02 -.142E+02 -.789E+02 0.334E+02 0.147E+02 0.748E+01 -.135E+01 -.443E+00 -.152E-02 0.111E-02 -.418E-03 0.713E+02 0.322E+02 -.142E+02 -.789E+02 -.334E+02 0.147E+02 0.748E+01 0.135E+01 -.443E+00 -.152E-02 -.111E-02 -.418E-03 -.713E+02 0.322E+02 0.142E+02 0.789E+02 -.334E+02 -.147E+02 -.748E+01 0.135E+01 0.443E+00 0.152E-02 -.111E-02 0.418E-03 0.222E+02 -.591E+02 -.144E+02 -.258E+02 0.650E+02 0.193E+02 0.349E+01 -.598E+01 -.447E+01 0.129E-03 0.100E-02 0.657E-03 -.222E+02 -.591E+02 0.144E+02 0.258E+02 0.650E+02 -.193E+02 -.349E+01 -.598E+01 0.447E+01 -.129E-03 0.100E-02 -.657E-03 -.222E+02 0.591E+02 0.144E+02 0.258E+02 -.650E+02 -.193E+02 -.349E+01 0.598E+01 0.447E+01 -.129E-03 -.100E-02 -.657E-03 0.222E+02 0.591E+02 -.144E+02 -.258E+02 -.650E+02 0.193E+02 0.349E+01 0.598E+01 -.447E+01 0.129E-03 -.100E-02 0.657E-03 -.698E+02 0.449E+02 0.166E+02 0.769E+02 -.487E+02 -.169E+02 -.714E+01 0.372E+01 0.248E+00 0.144E-02 0.373E-03 -.218E-05 0.698E+02 0.449E+02 -.166E+02 -.769E+02 -.487E+02 0.169E+02 0.714E+01 0.372E+01 -.248E+00 -.144E-02 0.373E-03 0.222E-05 0.698E+02 -.449E+02 -.166E+02 -.769E+02 0.487E+02 0.169E+02 0.714E+01 -.372E+01 -.248E+00 -.144E-02 -.373E-03 0.218E-05 -.698E+02 -.449E+02 0.166E+02 0.769E+02 0.487E+02 -.169E+02 -.714E+01 -.372E+01 0.248E+00 0.144E-02 -.373E-03 -.222E-05 0.443E+02 0.503E+02 -.597E+01 -.498E+02 -.549E+02 0.101E+02 0.547E+01 0.485E+01 -.382E+01 -.266E-03 0.579E-03 -.147E-03 -.443E+02 0.503E+02 0.597E+01 0.498E+02 -.549E+02 -.101E+02 -.547E+01 0.485E+01 0.382E+01 0.266E-03 0.579E-03 0.147E-03 -.443E+02 -.503E+02 0.597E+01 0.498E+02 0.549E+02 -.101E+02 -.547E+01 -.485E+01 0.382E+01 0.266E-03 -.579E-03 0.147E-03 0.443E+02 -.503E+02 -.597E+01 -.498E+02 0.549E+02 0.101E+02 0.547E+01 -.485E+01 -.382E+01 -.266E-03 -.579E-03 -.147E-03 -.219E+01 0.816E+02 0.428E+00 0.283E+01 -.893E+02 -.140E+01 -.612E+00 0.764E+01 0.104E+01 0.174E-02 -.308E-03 0.205E-03 0.219E+01 0.816E+02 -.428E+00 -.283E+01 -.893E+02 0.140E+01 0.612E+00 0.764E+01 -.104E+01 -.174E-02 -.308E-03 -.205E-03 0.219E+01 -.816E+02 -.428E+00 -.283E+01 0.893E+02 0.140E+01 0.612E+00 -.764E+01 -.104E+01 -.174E-02 0.308E-03 -.205E-03 -.219E+01 -.816E+02 0.428E+00 0.283E+01 0.893E+02 -.140E+01 -.612E+00 -.764E+01 0.104E+01 0.174E-02 0.308E-03 0.205E-03 0.451E+02 -.138E+02 0.224E+02 -.522E+02 0.161E+02 -.263E+02 0.683E+01 -.227E+01 0.385E+01 0.193E-02 0.460E-03 0.326E-03 -.451E+02 -.138E+02 -.224E+02 0.522E+02 0.161E+02 0.263E+02 -.683E+01 -.227E+01 -.385E+01 -.193E-02 0.460E-03 -.326E-03 -.451E+02 0.138E+02 -.224E+02 0.522E+02 -.161E+02 0.263E+02 -.683E+01 0.227E+01 -.385E+01 -.193E-02 -.460E-03 -.326E-03 0.451E+02 0.138E+02 0.224E+02 -.522E+02 -.161E+02 -.263E+02 0.683E+01 0.227E+01 0.385E+01 0.193E-02 -.460E-03 0.326E-03 -.634E+02 -.269E-05 0.172E+02 0.708E+02 -.148E-11 -.200E+02 -.723E+01 0.000E+00 0.255E+01 -.439E-04 0.290E-07 -.177E-03 0.634E+02 0.269E-05 -.172E+02 -.708E+02 0.144E-11 0.200E+02 0.723E+01 0.000E+00 -.255E+01 0.439E-04 -.290E-07 0.177E-03 0.355E+01 0.174E-06 -.803E+02 -.348E+01 -.153E-11 0.887E+02 -.235E+00 0.000E+00 -.818E+01 0.101E-02 0.165E-07 -.354E-03 -.355E+01 -.174E-06 0.803E+02 0.348E+01 0.220E-11 -.887E+02 0.235E+00 0.000E+00 0.818E+01 -.101E-02 -.165E-07 0.354E-03 ----------------------------------------------------------------------------------------------- -.132E-09 -.137E-09 -.798E-10 -.187E-12 -.664E-12 -.256E-12 0.538E-14 -.444E-14 -.178E-14 -.108E-11 0.208E-11 0.163E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24183 0.00000 4.02130 0.118861 0.000000 0.022988 5.58067 0.00000 5.50997 -0.118861 0.000000 -0.022988 3.07055 0.00000 8.89032 0.022593 0.000000 -0.036834 15.75195 0.00000 0.64095 -0.022593 0.000000 0.036834 22.75468 4.98396 8.09171 -0.006597 0.003507 -0.055990 15.65427 4.98396 1.52246 0.006597 0.003507 0.055990 5.86104 3.14583 1.48101 0.006597 -0.003507 0.055990 12.96146 3.14583 8.05026 -0.006597 -0.003507 -0.055990 9.41125 0.00000 4.76563 0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51464 4.06489 4.74491 0.000000 0.000000 -0.000000 14.30786 4.06489 4.78636 0.000000 0.000000 -0.000000 19.39711 4.03889 2.42349 -0.041403 -0.043961 0.026641 19.01184 4.03889 7.19069 0.041403 -0.043961 -0.026641 9.21862 4.09089 7.14924 0.041403 0.043961 -0.026641 9.60389 4.09089 2.38203 -0.041403 0.043961 0.026641 21.09421 5.38903 4.97327 -0.235761 -0.414717 0.042648 17.31474 5.38903 4.64091 0.235761 -0.414717 -0.042648 7.52151 2.74076 4.59945 0.235761 0.414717 -0.042648 11.30099 2.74076 4.93181 -0.235761 0.414717 0.042648 16.89761 2.72278 9.39619 0.195548 -0.065085 -0.158648 21.51134 2.72278 0.21798 -0.195548 -0.065085 0.158648 11.71812 5.40700 0.17653 -0.195548 0.065085 0.158648 7.10439 5.40700 9.35474 0.195548 0.065085 -0.158648 3.94067 0.00000 2.60781 -0.044044 0.000000 0.019233 14.88183 0.00000 6.92346 0.044044 0.000000 -0.019233 2.23988 0.00000 5.88417 -0.126223 0.000000 -0.105051 16.58263 0.00000 3.64710 0.126223 0.000000 0.105051 22.97963 6.34304 1.38641 -0.054572 0.041869 0.021861 15.42932 6.34304 8.22777 0.054572 0.041869 -0.021861 5.63609 1.78675 8.18632 0.054572 -0.041869 -0.021861 13.18641 1.78675 1.34495 -0.054572 -0.041869 0.021861 20.29463 3.77786 8.74199 -0.051741 0.126218 -0.116635 18.11432 3.77786 0.87218 0.051741 0.126218 0.116635 8.32110 4.35193 0.83073 0.051741 -0.126218 0.116635 10.50140 4.35193 8.70054 -0.051741 -0.126218 -0.116635 20.67563 4.36601 4.00164 0.030956 0.081913 0.015547 17.73332 4.36601 5.61254 -0.030956 0.081913 -0.015547 7.94009 3.76378 5.57108 -0.030956 -0.081913 -0.015547 10.88241 3.76378 3.96018 0.030956 -0.081913 0.015547 20.54906 5.08667 6.31749 -0.032465 0.066303 0.101426 17.85990 5.08667 3.29669 0.032465 0.066303 -0.101426 8.06667 3.04312 3.25523 0.032465 -0.066303 -0.101426 10.75583 3.04312 6.27604 -0.032465 -0.066303 0.101426 20.66323 6.74090 4.54858 -0.149495 0.420615 -0.155766 17.74572 6.74090 5.06560 0.149495 0.420615 0.155766 7.95249 1.38889 5.02414 0.149495 -0.420615 0.155766 10.87001 1.38889 4.50712 -0.149495 -0.420615 -0.155766 20.25394 1.39651 9.19249 -0.058370 -0.181423 -0.042879 18.15502 1.39651 0.42168 0.058370 -0.181423 0.042879 8.36179 6.73328 0.38023 0.058370 0.181423 0.042879 10.46071 6.73328 9.15104 -0.058370 0.181423 -0.042879 20.97065 2.99004 1.58940 -0.002884 -0.048822 0.146522 17.43830 2.99004 8.02478 0.002884 -0.048822 -0.146522 7.64508 5.13974 7.98333 0.002884 0.048822 -0.146522 11.17742 5.13974 1.54794 -0.002884 0.048822 0.146522 22.57552 5.42499 5.06877 0.449834 0.057971 0.025600 15.83343 5.42499 4.54541 -0.449834 0.057971 -0.025600 6.04021 2.70479 4.50396 -0.449834 -0.057971 -0.025600 12.78229 2.70479 5.02731 0.449834 -0.057971 0.025600 3.38915 2.69912 0.18374 0.502596 -0.048952 0.005198 15.43335 2.69912 9.34753 -0.502596 -0.048952 -0.005198 25.22658 5.43066 9.38898 -0.502596 0.048952 -0.005198 13.18238 5.43066 0.22519 0.502596 0.048952 0.005198 0.60968 0.00000 2.03808 0.216974 0.000000 0.342733 18.21282 0.00000 7.49319 -0.216974 0.000000 -0.342733 9.68898 0.00000 6.88966 0.436376 0.000000 -0.371370 9.13352 0.00000 2.64161 -0.436376 0.000000 0.371370 3.65292 2.79818 6.19325 0.248138 0.257176 0.100288 15.16958 2.79818 3.33801 -0.248138 0.257176 -0.100288 24.96281 5.33161 3.37947 -0.248138 -0.257176 -0.100288 13.44615 5.33161 6.23471 0.248138 -0.257176 0.100288 19.96324 5.77547 1.47763 0.206085 0.084867 0.055683 18.44571 5.77547 8.13655 -0.206085 0.084867 -0.055683 8.65249 2.35432 8.09509 -0.206085 -0.084867 -0.055683 10.17002 2.35432 1.43617 0.206085 -0.084867 0.055683 19.49657 2.21794 6.24266 0.058696 0.270756 0.029478 18.91238 2.21794 3.37151 -0.058696 0.270756 -0.029478 9.11915 5.91185 3.33006 -0.058696 -0.270756 -0.029478 9.70335 5.91185 6.20121 0.058696 -0.270756 0.029478 3.59333 3.03649 3.24560 0.102437 -0.163371 -0.011804 15.22917 3.03649 6.28567 -0.102437 -0.163371 0.011804 25.02239 5.09330 6.32712 -0.102437 0.163371 0.011804 13.38656 5.09330 3.28705 0.102437 0.163371 -0.011804 11.99297 0.00000 7.98347 0.230077 0.000000 0.047837 6.82953 0.00000 1.54780 -0.230077 0.000000 -0.047837 1.56790 0.00000 2.26662 0.261247 0.000000 -0.123639 17.25460 0.00000 7.26465 -0.261247 0.000000 0.123639 0.14047 0.00000 2.88871 -0.154189 0.000000 0.191658 18.68203 0.00000 6.64255 0.154189 0.000000 -0.191658 10.66196 0.00000 7.20344 -0.216621 0.000000 0.254035 8.16054 0.00000 2.32782 0.216621 0.000000 -0.254035 9.14376 0.00000 7.68702 -0.190390 0.000000 0.260730 9.67874 0.00000 1.84424 0.190390 0.000000 -0.260730 4.31562 2.46686 6.87860 -0.172118 -0.003508 -0.133599 14.50689 2.46686 2.65267 0.172118 -0.003508 0.133599 24.30011 5.66292 2.69413 0.172118 0.003508 0.133599 14.10884 5.66292 6.92005 -0.172118 0.003508 -0.133599 3.07414 2.03677 5.97161 0.006035 -0.178770 -0.016518 15.74836 2.03677 3.55966 -0.006035 -0.178770 0.016518 25.54159 6.09301 3.60111 -0.006035 0.178770 0.016518 12.86736 6.09301 6.01306 0.006035 0.178770 -0.016518 20.93570 5.97228 1.44070 0.072855 -0.180285 -0.037274 17.47325 5.97228 8.17347 -0.072855 -0.180285 0.037274 7.68002 2.15750 8.13202 -0.072855 0.180285 0.037274 11.14248 2.15750 1.39925 0.072855 0.180285 -0.037274 19.57703 6.49795 2.00262 -0.184039 -0.145289 0.411174 18.83192 6.49795 7.61155 0.184039 -0.145289 -0.411174 9.03869 1.63183 7.57010 0.184039 0.145289 -0.411174 9.78381 1.63183 1.96117 -0.184039 0.145289 0.411174 20.35941 1.74937 6.23131 -0.028918 -0.028717 0.027315 18.04954 1.74937 3.38287 0.028918 -0.028717 -0.027315 8.25632 6.38041 3.34142 0.028918 0.028717 -0.027315 10.56619 6.38041 6.18985 -0.028918 0.028717 0.027315 18.87543 1.61653 6.69172 -0.013302 0.207865 0.307321 19.53353 1.61653 2.92246 0.013302 0.207865 -0.307321 9.74030 6.51326 2.88100 0.013302 -0.207865 -0.307321 9.08220 6.51326 6.65027 -0.013302 -0.207865 0.307321 3.66284 2.05873 3.10563 0.052536 0.067678 0.073348 15.15966 2.05873 6.42564 -0.052536 0.067678 -0.073348 24.95289 6.07105 6.46709 -0.052536 -0.067678 -0.073348 13.45606 6.07105 3.14709 0.052536 -0.067678 0.073348 22.35635 3.29643 2.86158 -0.227624 0.049340 -0.116820 16.05260 3.29643 6.75260 0.227624 0.049340 0.116820 6.25938 4.83335 6.71114 0.227624 -0.049340 0.116820 12.56313 4.83335 2.82012 -0.227624 -0.049340 -0.116820 12.93284 0.00000 7.67467 0.132433 0.000000 -0.275179 5.88967 0.00000 1.85660 -0.132433 0.000000 0.275179 12.03921 0.00000 8.96223 -0.163326 0.000000 0.183353 6.78330 0.00000 0.56904 0.163326 0.000000 -0.183353 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.1055823167 eV energy without entropy= -687.1055823167 energy(sigma->0) = -687.10558232 d Force = 0.1071006E+00[-0.511E-02, 0.219E+00] d Energy = 0.1087406E+00-0.164E-02 d Force =-0.5557912E+02[-0.563E+02,-0.549E+02] d Ewald =-0.4714734E+02-0.843E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.108741 1 .order -0.108210 -0.225023 0.008604 (g-gl).g = 0.357E+00 g.g = 0.374E+00 gl.gl = 0.110E+01 g(Force) = 0.368E+00 g(Stress)= 0.593E-02 ortho =-0.756E-03 gamma = 0.32492 trial = 0.60234 opt step = 0.58045 (harmonic = 0.58016) maximal distance =0.02215955 next E = -687.105739 (d E = -0.10890) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.9271104E-03 (-0.2603109E-02) number of electron 559.9999984 magnetization augmentation part 35.2297267 magnetization free energy = -0.674929564514E+03 energy without entropy= -0.674929564514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.5390563E-04 (-0.7727993E-04) number of electron 559.9999984 magnetization augmentation part 35.2287448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2853 1.2853 free energy = -0.674929618420E+03 energy without entropy= -0.674929618420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1012092E-04 (-0.3392741E-05) number of electron 559.9999984 magnetization augmentation part 35.2276155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6252 1.0358 2.2146 free energy = -0.674929608299E+03 energy without entropy= -0.674929608299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3500754E-06 (-0.1065619E-05) number of electron 559.9999984 magnetization augmentation part 35.2276155 magnetization free energy = -0.674929607949E+03 energy without entropy= -0.674929607949E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2335 2 -35.2335 3 -34.8936 4 -34.8936 5 -34.8783 6 -34.8783 7 -34.8783 8 -34.8783 9 -39.2452 10 -39.1371 11 -38.8646 12 -38.8646 13 -38.6390 14 -38.6390 15 -38.6390 16 -38.6390 17 -94.8456 18 -94.8456 19 -94.8456 20 -94.8456 21 -94.5737 22 -94.5737 23 -94.5737 24 -94.5737 25 -93.8179 26 -93.8179 27 -93.5552 28 -93.5552 29 -93.2419 30 -93.2419 31 -93.2419 32 -93.2419 33 -74.1470 34 -74.1470 35 -74.1470 36 -74.1470 37 -74.2936 38 -74.2936 39 -74.2936 40 -74.2936 41 -74.3478 42 -74.3478 43 -74.3478 44 -74.3478 45 -74.5082 46 -74.5082 47 -74.5082 48 -74.5082 49 -74.2498 50 -74.2498 51 -74.2498 52 -74.2498 53 -74.2604 54 -74.2604 55 -74.2604 56 -74.2604 57 -74.4614 58 -74.4614 59 -74.4614 60 -74.4614 61 -73.9421 62 -73.9421 63 -73.9421 64 -73.9421 65 -76.4368 66 -76.4368 67 -75.8504 68 -75.8504 69 -75.0616 70 -75.0616 71 -75.0616 72 -75.0616 73 -74.7134 74 -74.7134 75 -74.7134 76 -74.7134 77 -75.0326 78 -75.0326 79 -75.0326 80 -75.0326 81 -75.0719 82 -75.0719 83 -75.0719 84 -75.0719 85 -75.4234 86 -75.4234 87 -39.6324 88 -39.6324 89 -40.5558 90 -40.5558 91 -38.4423 92 -38.4423 93 -40.3228 94 -40.3228 95 -38.1661 96 -38.1661 97 -38.1661 98 -38.1661 99 -38.7242 100 -38.7242 101 -38.7242 102 -38.7242 103 -38.0423 104 -38.0424 105 -38.0423 106 -38.0424 107 -38.8038 108 -38.8038 109 -38.8038 110 -38.8038 111 -38.6728 112 -38.6729 113 -38.6728 114 -38.6729 115 -39.0833 116 -39.0833 117 -39.0833 118 -39.0833 119 -38.5449 120 -38.5449 121 -38.5449 122 -38.5449 123 -38.4141 124 -38.4141 125 -38.4141 126 -38.4141 127 -38.8445 128 -38.8445 129 -39.0037 130 -39.0037 E-fermi : -0.1124 XC(G=0): -8.6032 alpha+bet : -7.8276 Fermi energy: -0.1124303210 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9589 2.00000 2 -27.9589 2.00000 3 -27.6372 2.00000 4 -27.6369 2.00000 5 -27.6151 2.00000 6 -27.6148 2.00000 7 -27.6079 2.00000 8 -27.6078 2.00000 9 -23.3819 2.00000 10 -23.3711 2.00000 11 -23.3185 2.00000 12 -23.3150 2.00000 13 -23.0967 2.00000 14 -23.0891 2.00000 15 -23.0378 2.00000 16 -23.0318 2.00000 17 -21.2424 2.00000 18 -21.2301 2.00000 19 -20.7525 2.00000 20 -20.7380 2.00000 21 -19.9797 2.00000 22 -19.9775 2.00000 23 -19.8534 2.00000 24 -19.8413 2.00000 25 -19.8363 2.00000 26 -19.7922 2.00000 27 -19.7900 2.00000 28 -19.7579 2.00000 29 -19.7410 2.00000 30 -19.7230 2.00000 31 -19.6635 2.00000 32 -19.6627 2.00000 33 -19.6119 2.00000 34 -19.6064 2.00000 35 -19.5539 2.00000 36 -19.4929 2.00000 37 -19.4628 2.00000 38 -19.4006 2.00000 39 -19.2139 2.00000 40 -19.1470 2.00000 41 -19.1336 2.00000 42 -19.0931 2.00000 43 -19.0840 2.00000 44 -19.0813 2.00000 45 -19.0586 2.00000 46 -19.0569 2.00000 47 -19.0348 2.00000 48 -19.0211 2.00000 49 -19.0031 2.00000 50 -19.0012 2.00000 51 -18.9250 2.00000 52 -18.8648 2.00000 53 -18.8630 2.00000 54 -18.8550 2.00000 55 -18.8144 2.00000 56 -18.7952 2.00000 57 -18.7734 2.00000 58 -18.7703 2.00000 59 -18.7610 2.00000 60 -18.7608 2.00000 61 -18.7161 2.00000 62 -18.7056 2.00000 63 -13.4288 2.00000 64 -13.4277 2.00000 65 -13.1301 2.00000 66 -13.1290 2.00000 67 -12.9837 2.00000 68 -12.9810 2.00000 69 -12.8518 2.00000 70 -12.8506 2.00000 71 -11.4855 2.00000 72 -11.4851 2.00000 73 -11.4617 2.00000 74 -11.4591 2.00000 75 -11.4410 2.00000 76 -11.4410 2.00000 77 -11.2146 2.00000 78 -11.2118 2.00000 79 -11.1761 2.00000 80 -11.1749 2.00000 81 -11.1721 2.00000 82 -11.1613 2.00000 83 -11.1582 2.00000 84 -11.1513 2.00000 85 -11.1439 2.00000 86 -11.1425 2.00000 87 -11.1199 2.00000 88 -11.1155 2.00000 89 -11.1117 2.00000 90 -11.1072 2.00000 91 -11.1060 2.00000 92 -11.0999 2.00000 93 -11.0828 2.00000 94 -11.0820 2.00000 95 -9.4079 2.00000 96 -9.1942 2.00000 97 -9.1763 2.00000 98 -9.0851 2.00000 99 -9.0712 2.00000 100 -8.9777 2.00000 101 -8.9494 2.00000 102 -8.7675 2.00000 103 -8.7653 2.00000 104 -8.6384 2.00000 105 -8.6056 2.00000 106 -8.5308 2.00000 107 -7.9036 2.00000 108 -7.8650 2.00000 109 -7.8551 2.00000 110 -7.8164 2.00000 111 -7.6904 2.00000 112 -7.6572 2.00000 113 -7.6153 2.00000 114 -7.5818 2.00000 115 -7.5597 2.00000 116 -7.5427 2.00000 117 -7.5230 2.00000 118 -7.5194 2.00000 119 -7.5046 2.00000 120 -7.4327 2.00000 121 -7.3999 2.00000 122 -7.3629 2.00000 123 -7.2921 2.00000 124 -7.2179 2.00000 125 -7.0347 2.00000 126 -6.9701 2.00000 127 -6.9019 2.00000 128 -6.8995 2.00000 129 -6.7346 2.00000 130 -6.7228 2.00000 131 -6.6314 2.00000 132 -6.6127 2.00000 133 -6.5515 2.00000 134 -6.5430 2.00000 135 -6.5298 2.00000 136 -6.3942 2.00000 137 -6.3234 2.00000 138 -6.2875 2.00000 139 -6.2471 2.00000 140 -6.1932 2.00000 141 -6.1485 2.00000 142 -6.1110 2.00000 143 -6.0639 2.00000 144 -6.0602 2.00000 145 -5.9347 2.00000 146 -5.9064 2.00000 147 -5.8741 2.00000 148 -5.8682 2.00000 149 -5.8581 2.00000 150 -5.7542 2.00000 151 -5.6871 2.00000 152 -5.6228 2.00000 153 -5.3085 2.00000 154 -5.2820 2.00000 155 -4.9981 2.00000 156 -4.9047 2.00000 157 -4.8979 2.00000 158 -4.6921 2.00000 159 -4.6768 2.00000 160 -4.6261 2.00000 161 -4.5905 2.00000 162 -4.4969 2.00000 163 -4.4534 2.00000 164 -4.4347 2.00000 165 -4.2971 2.00000 166 -4.2664 2.00000 167 -4.2650 2.00000 168 -4.1292 2.00000 169 -4.1054 2.00000 170 -3.9643 2.00000 171 -3.6872 2.00000 172 -3.6784 2.00000 173 -3.5620 2.00000 174 -3.5620 2.00000 175 -3.5329 2.00000 176 -3.4532 2.00000 177 -3.4034 2.00000 178 -3.3518 2.00000 179 -3.3027 2.00000 180 -3.2986 2.00000 181 -3.2438 2.00000 182 -3.2408 2.00000 183 -3.2277 2.00000 184 -3.1779 2.00000 185 -3.1499 2.00000 186 -3.1135 2.00000 187 -3.1027 2.00000 188 -3.0982 2.00000 189 -3.0408 2.00000 190 -3.0333 2.00000 191 -2.9440 2.00000 192 -2.9405 2.00000 193 -2.9395 2.00000 194 -2.9322 2.00000 195 -2.8571 2.00000 196 -2.8399 2.00000 197 -2.8025 2.00000 198 -2.7938 2.00000 199 -2.7468 2.00000 200 -2.7321 2.00000 201 -2.6955 2.00000 202 -2.6596 2.00000 203 -2.6210 2.00000 204 -2.5939 2.00000 205 -2.5445 2.00000 206 -2.5185 2.00000 207 -2.5108 2.00000 208 -2.5002 2.00000 209 -2.4581 2.00000 210 -2.4483 2.00000 211 -2.3752 2.00000 212 -2.3725 2.00000 213 -2.3448 2.00000 214 -2.3165 2.00000 215 -2.2932 2.00000 216 -2.2806 2.00000 217 -2.2456 2.00000 218 -2.2308 2.00000 219 -2.1897 2.00000 220 -2.1797 2.00000 221 -2.1564 2.00000 222 -2.1558 2.00000 223 -2.1435 2.00000 224 -2.0912 2.00000 225 -1.8315 2.00000 226 -1.8254 2.00000 227 -1.8227 2.00000 228 -1.7829 2.00000 229 -1.7122 2.00000 230 -1.6774 2.00000 231 -1.6027 2.00000 232 -1.5947 2.00000 233 -1.5930 2.00000 234 -1.5413 2.00000 235 -1.4804 2.00000 236 -1.4412 2.00000 237 -1.4353 2.00000 238 -1.4281 2.00000 239 -1.4061 2.00000 240 -1.3870 2.00000 241 -1.3740 2.00000 242 -1.3448 2.00000 243 -1.2995 2.00000 244 -1.2805 2.00000 245 -1.1943 2.00000 246 -1.1638 2.00000 247 -1.1447 2.00000 248 -1.1393 2.00000 249 -1.0605 2.00000 250 -1.0574 2.00000 251 -1.0332 2.00000 252 -1.0025 2.00000 253 -0.9992 2.00000 254 -0.9619 2.00000 255 -0.9587 2.00000 256 -0.9409 2.00000 257 -0.9218 2.00000 258 -0.9013 2.00000 259 -0.8933 2.00000 260 -0.8377 2.00000 261 -0.8317 2.00000 262 -0.8185 2.00000 263 -0.7863 2.00000 264 -0.7744 2.00000 265 -0.7437 2.00000 266 -0.7034 2.00000 267 -0.6851 2.00000 268 -0.6628 2.00000 269 -0.6526 2.00000 270 -0.6455 2.00000 271 -0.6322 2.00000 272 -0.6021 2.00000 273 -0.5774 2.00000 274 -0.5620 2.00000 275 -0.5129 2.00000 276 -0.5048 2.00000 277 -0.4867 2.00000 278 -0.4392 2.00000 279 -0.4178 2.00000 280 -0.3913 2.00000 281 4.3077 0.00000 282 4.9684 0.00000 283 5.5812 0.00000 284 5.9337 0.00000 285 5.9439 0.00000 286 6.1904 0.00000 287 6.4657 0.00000 288 6.5070 0.00000 289 6.5291 0.00000 290 6.5441 0.00000 291 6.9604 0.00000 292 7.0974 0.00000 293 7.1067 0.00000 294 7.2162 0.00000 295 7.2237 0.00000 296 7.3396 0.00000 297 7.3961 0.00000 298 7.4016 0.00000 299 7.4271 0.00000 300 7.6404 0.00000 301 7.6487 0.00000 302 7.6603 0.00000 303 7.7067 0.00000 304 7.7271 0.00000 305 7.7725 0.00000 306 7.8535 0.00000 307 7.8640 0.00000 308 7.9017 0.00000 309 7.9310 0.00000 310 7.9493 0.00000 311 8.0334 0.00000 312 8.0438 0.00000 313 8.0635 0.00000 314 8.0986 0.00000 315 8.1972 0.00000 316 8.2324 0.00000 317 8.2393 0.00000 318 8.2589 0.00000 319 8.2642 0.00000 320 8.2945 0.00000 321 8.3168 0.00000 322 8.3279 0.00000 323 8.3494 0.00000 324 8.4230 0.00000 325 8.4502 0.00000 326 8.4502 0.00000 327 8.4935 0.00000 328 8.5176 0.00000 329 8.5374 0.00000 330 8.5903 0.00000 331 8.6501 0.00000 332 8.6901 0.00000 333 8.7641 0.00000 334 8.7971 0.00000 335 8.8221 0.00000 336 8.8768 0.00000 337 8.8811 0.00000 338 8.9137 0.00000 339 8.9329 0.00000 340 8.9909 0.00000 341 8.9964 0.00000 342 9.0041 0.00000 343 9.0476 0.00000 344 9.0873 0.00000 345 9.1066 0.00000 346 9.1660 0.00000 347 9.1856 0.00000 348 9.1919 0.00000 349 9.2392 0.00000 350 9.2934 0.00000 351 9.3286 0.00000 352 9.3307 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9589 2.00000 2 -27.9589 2.00000 3 -27.6370 2.00000 4 -27.6370 2.00000 5 -27.6149 2.00000 6 -27.6149 2.00000 7 -27.6078 2.00000 8 -27.6078 2.00000 9 -23.3810 2.00000 10 -23.3721 2.00000 11 -23.3194 2.00000 12 -23.3140 2.00000 13 -23.0973 2.00000 14 -23.0885 2.00000 15 -23.0371 2.00000 16 -23.0324 2.00000 17 -21.2423 2.00000 18 -21.2302 2.00000 19 -20.7525 2.00000 20 -20.7380 2.00000 21 -19.9796 2.00000 22 -19.9776 2.00000 23 -19.8557 2.00000 24 -19.8386 2.00000 25 -19.8341 2.00000 26 -19.7961 2.00000 27 -19.7919 2.00000 28 -19.7524 2.00000 29 -19.7397 2.00000 30 -19.7268 2.00000 31 -19.6640 2.00000 32 -19.6632 2.00000 33 -19.6090 2.00000 34 -19.6082 2.00000 35 -19.5540 2.00000 36 -19.4925 2.00000 37 -19.4625 2.00000 38 -19.4011 2.00000 39 -19.2152 2.00000 40 -19.1483 2.00000 41 -19.1328 2.00000 42 -19.0935 2.00000 43 -19.0831 2.00000 44 -19.0769 2.00000 45 -19.0593 2.00000 46 -19.0571 2.00000 47 -19.0318 2.00000 48 -19.0273 2.00000 49 -19.0024 2.00000 50 -19.0009 2.00000 51 -18.9257 2.00000 52 -18.8649 2.00000 53 -18.8632 2.00000 54 -18.8546 2.00000 55 -18.8142 2.00000 56 -18.7945 2.00000 57 -18.7730 2.00000 58 -18.7704 2.00000 59 -18.7616 2.00000 60 -18.7609 2.00000 61 -18.7165 2.00000 62 -18.7055 2.00000 63 -13.4283 2.00000 64 -13.4282 2.00000 65 -13.1297 2.00000 66 -13.1293 2.00000 67 -12.9829 2.00000 68 -12.9818 2.00000 69 -12.8516 2.00000 70 -12.8506 2.00000 71 -11.4859 2.00000 72 -11.4850 2.00000 73 -11.4609 2.00000 74 -11.4599 2.00000 75 -11.4410 2.00000 76 -11.4409 2.00000 77 -11.2136 2.00000 78 -11.2135 2.00000 79 -11.1759 2.00000 80 -11.1758 2.00000 81 -11.1664 2.00000 82 -11.1663 2.00000 83 -11.1563 2.00000 84 -11.1553 2.00000 85 -11.1424 2.00000 86 -11.1415 2.00000 87 -11.1189 2.00000 88 -11.1187 2.00000 89 -11.1069 2.00000 90 -11.1066 2.00000 91 -11.1054 2.00000 92 -11.1051 2.00000 93 -11.0822 2.00000 94 -11.0820 2.00000 95 -9.3857 2.00000 96 -9.2502 2.00000 97 -9.1532 2.00000 98 -9.1020 2.00000 99 -9.0656 2.00000 100 -9.0044 2.00000 101 -8.8473 2.00000 102 -8.7719 2.00000 103 -8.7453 2.00000 104 -8.7212 2.00000 105 -8.6068 2.00000 106 -8.5191 2.00000 107 -7.8972 2.00000 108 -7.8634 2.00000 109 -7.8594 2.00000 110 -7.8184 2.00000 111 -7.6749 2.00000 112 -7.6677 2.00000 113 -7.6177 2.00000 114 -7.5924 2.00000 115 -7.5685 2.00000 116 -7.5462 2.00000 117 -7.5072 2.00000 118 -7.5022 2.00000 119 -7.4716 2.00000 120 -7.4630 2.00000 121 -7.4087 2.00000 122 -7.3694 2.00000 123 -7.2692 2.00000 124 -7.2233 2.00000 125 -7.0095 2.00000 126 -7.0003 2.00000 127 -6.9389 2.00000 128 -6.9284 2.00000 129 -6.7116 2.00000 130 -6.6993 2.00000 131 -6.6359 2.00000 132 -6.6115 2.00000 133 -6.5441 2.00000 134 -6.5309 2.00000 135 -6.4910 2.00000 136 -6.3928 2.00000 137 -6.3768 2.00000 138 -6.3010 2.00000 139 -6.2379 2.00000 140 -6.1771 2.00000 141 -6.1694 2.00000 142 -6.1113 2.00000 143 -6.0625 2.00000 144 -6.0586 2.00000 145 -5.9140 2.00000 146 -5.8999 2.00000 147 -5.8953 2.00000 148 -5.8759 2.00000 149 -5.8390 2.00000 150 -5.7588 2.00000 151 -5.6729 2.00000 152 -5.6363 2.00000 153 -5.2980 2.00000 154 -5.2975 2.00000 155 -4.9491 2.00000 156 -4.9447 2.00000 157 -4.8638 2.00000 158 -4.7568 2.00000 159 -4.6788 2.00000 160 -4.5995 2.00000 161 -4.5833 2.00000 162 -4.4971 2.00000 163 -4.4694 2.00000 164 -4.3935 2.00000 165 -4.3248 2.00000 166 -4.2933 2.00000 167 -4.2252 2.00000 168 -4.1507 2.00000 169 -4.1184 2.00000 170 -3.9707 2.00000 171 -3.6469 2.00000 172 -3.6192 2.00000 173 -3.6062 2.00000 174 -3.5972 2.00000 175 -3.5253 2.00000 176 -3.4606 2.00000 177 -3.3889 2.00000 178 -3.3705 2.00000 179 -3.3680 2.00000 180 -3.3033 2.00000 181 -3.2231 2.00000 182 -3.2168 2.00000 183 -3.1804 2.00000 184 -3.1576 2.00000 185 -3.1498 2.00000 186 -3.1253 2.00000 187 -3.1128 2.00000 188 -3.0840 2.00000 189 -3.0811 2.00000 190 -3.0675 2.00000 191 -2.9471 2.00000 192 -2.9340 2.00000 193 -2.9155 2.00000 194 -2.9043 2.00000 195 -2.8687 2.00000 196 -2.8659 2.00000 197 -2.8168 2.00000 198 -2.7797 2.00000 199 -2.7612 2.00000 200 -2.7437 2.00000 201 -2.6657 2.00000 202 -2.6612 2.00000 203 -2.6348 2.00000 204 -2.5705 2.00000 205 -2.5246 2.00000 206 -2.5083 2.00000 207 -2.4892 2.00000 208 -2.4689 2.00000 209 -2.4439 2.00000 210 -2.4197 2.00000 211 -2.3883 2.00000 212 -2.3833 2.00000 213 -2.3469 2.00000 214 -2.3425 2.00000 215 -2.2961 2.00000 216 -2.2872 2.00000 217 -2.2294 2.00000 218 -2.2238 2.00000 219 -2.2051 2.00000 220 -2.2048 2.00000 221 -2.1689 2.00000 222 -2.1527 2.00000 223 -2.1339 2.00000 224 -2.1055 2.00000 225 -1.8499 2.00000 226 -1.8299 2.00000 227 -1.7986 2.00000 228 -1.7956 2.00000 229 -1.6937 2.00000 230 -1.6932 2.00000 231 -1.6058 2.00000 232 -1.5988 2.00000 233 -1.5695 2.00000 234 -1.5683 2.00000 235 -1.4578 2.00000 236 -1.4518 2.00000 237 -1.4455 2.00000 238 -1.4320 2.00000 239 -1.3963 2.00000 240 -1.3920 2.00000 241 -1.3622 2.00000 242 -1.3402 2.00000 243 -1.3016 2.00000 244 -1.2865 2.00000 245 -1.2300 2.00000 246 -1.1694 2.00000 247 -1.1326 2.00000 248 -1.1052 2.00000 249 -1.0585 2.00000 250 -1.0453 2.00000 251 -1.0298 2.00000 252 -1.0294 2.00000 253 -0.9789 2.00000 254 -0.9740 2.00000 255 -0.9500 2.00000 256 -0.9405 2.00000 257 -0.9269 2.00000 258 -0.9174 2.00000 259 -0.8982 2.00000 260 -0.8477 2.00000 261 -0.8257 2.00000 262 -0.8015 2.00000 263 -0.7793 2.00000 264 -0.7754 2.00000 265 -0.7281 2.00000 266 -0.7040 2.00000 267 -0.6976 2.00000 268 -0.6681 2.00000 269 -0.6610 2.00000 270 -0.6424 2.00000 271 -0.6233 2.00000 272 -0.5904 2.00000 273 -0.5772 2.00000 274 -0.5763 2.00000 275 -0.5525 2.00000 276 -0.5057 2.00000 277 -0.4651 2.00000 278 -0.4281 2.00000 279 -0.4185 2.00000 280 -0.4006 2.00000 281 4.6277 0.00000 282 4.6364 0.00000 283 5.6445 0.00000 284 5.7972 0.00000 285 5.8622 0.00000 286 6.1300 0.00000 287 6.4380 0.00000 288 6.4513 0.00000 289 6.7293 0.00000 290 6.7461 0.00000 291 6.9094 0.00000 292 7.0686 0.00000 293 7.1767 0.00000 294 7.1935 0.00000 295 7.2801 0.00000 296 7.3031 0.00000 297 7.4086 0.00000 298 7.4347 0.00000 299 7.5132 0.00000 300 7.5915 0.00000 301 7.6342 0.00000 302 7.6352 0.00000 303 7.6579 0.00000 304 7.7208 0.00000 305 7.8097 0.00000 306 7.8289 0.00000 307 7.8644 0.00000 308 7.9006 0.00000 309 7.9070 0.00000 310 7.9539 0.00000 311 7.9875 0.00000 312 8.0258 0.00000 313 8.0648 0.00000 314 8.1287 0.00000 315 8.1369 0.00000 316 8.1878 0.00000 317 8.2352 0.00000 318 8.2405 0.00000 319 8.2699 0.00000 320 8.3033 0.00000 321 8.3159 0.00000 322 8.3285 0.00000 323 8.3908 0.00000 324 8.4075 0.00000 325 8.4714 0.00000 326 8.4987 0.00000 327 8.5518 0.00000 328 8.5519 0.00000 329 8.6007 0.00000 330 8.6690 0.00000 331 8.6719 0.00000 332 8.7144 0.00000 333 8.7411 0.00000 334 8.7664 0.00000 335 8.8103 0.00000 336 8.8159 0.00000 337 8.8485 0.00000 338 8.8725 0.00000 339 8.9146 0.00000 340 8.9179 0.00000 341 8.9649 0.00000 342 8.9657 0.00000 343 9.0556 0.00000 344 9.0765 0.00000 345 9.1188 0.00000 346 9.1242 0.00000 347 9.2180 0.00000 348 9.2375 0.00000 349 9.2645 0.00000 350 9.2834 0.00000 351 9.3017 0.00000 352 9.3131 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9589 2.00000 2 -27.9589 2.00000 3 -27.6372 2.00000 4 -27.6369 2.00000 5 -27.6151 2.00000 6 -27.6148 2.00000 7 -27.6079 2.00000 8 -27.6078 2.00000 9 -23.3801 2.00000 10 -23.3730 2.00000 11 -23.3205 2.00000 12 -23.3130 2.00000 13 -23.0979 2.00000 14 -23.0879 2.00000 15 -23.0366 2.00000 16 -23.0330 2.00000 17 -21.2423 2.00000 18 -21.2303 2.00000 19 -20.7525 2.00000 20 -20.7380 2.00000 21 -19.9795 2.00000 22 -19.9777 2.00000 23 -19.8567 2.00000 24 -19.8384 2.00000 25 -19.8308 2.00000 26 -19.7979 2.00000 27 -19.7966 2.00000 28 -19.7435 2.00000 29 -19.7364 2.00000 30 -19.7354 2.00000 31 -19.6653 2.00000 32 -19.6626 2.00000 33 -19.6093 2.00000 34 -19.6073 2.00000 35 -19.5540 2.00000 36 -19.4927 2.00000 37 -19.4625 2.00000 38 -19.4013 2.00000 39 -19.2164 2.00000 40 -19.1499 2.00000 41 -19.1320 2.00000 42 -19.0907 2.00000 43 -19.0815 2.00000 44 -19.0759 2.00000 45 -19.0638 2.00000 46 -19.0559 2.00000 47 -19.0309 2.00000 48 -19.0275 2.00000 49 -19.0045 2.00000 50 -19.0001 2.00000 51 -18.9257 2.00000 52 -18.8655 2.00000 53 -18.8634 2.00000 54 -18.8548 2.00000 55 -18.8135 2.00000 56 -18.7937 2.00000 57 -18.7727 2.00000 58 -18.7706 2.00000 59 -18.7622 2.00000 60 -18.7609 2.00000 61 -18.7169 2.00000 62 -18.7053 2.00000 63 -13.4290 2.00000 64 -13.4275 2.00000 65 -13.1297 2.00000 66 -13.1293 2.00000 67 -12.9826 2.00000 68 -12.9820 2.00000 69 -12.8527 2.00000 70 -12.8495 2.00000 71 -11.4862 2.00000 72 -11.4848 2.00000 73 -11.4607 2.00000 74 -11.4600 2.00000 75 -11.4411 2.00000 76 -11.4409 2.00000 77 -11.2149 2.00000 78 -11.2114 2.00000 79 -11.1759 2.00000 80 -11.1750 2.00000 81 -11.1718 2.00000 82 -11.1623 2.00000 83 -11.1577 2.00000 84 -11.1523 2.00000 85 -11.1450 2.00000 86 -11.1422 2.00000 87 -11.1200 2.00000 88 -11.1153 2.00000 89 -11.1133 2.00000 90 -11.1067 2.00000 91 -11.1063 2.00000 92 -11.0991 2.00000 93 -11.0827 2.00000 94 -11.0820 2.00000 95 -9.4083 2.00000 96 -9.1865 2.00000 97 -9.1632 2.00000 98 -9.0854 2.00000 99 -9.0694 2.00000 100 -9.0009 2.00000 101 -8.9158 2.00000 102 -8.7775 2.00000 103 -8.7658 2.00000 104 -8.6873 2.00000 105 -8.6405 2.00000 106 -8.4650 2.00000 107 -7.8947 2.00000 108 -7.8678 2.00000 109 -7.8549 2.00000 110 -7.8248 2.00000 111 -7.6884 2.00000 112 -7.6184 2.00000 113 -7.6165 2.00000 114 -7.6038 2.00000 115 -7.5858 2.00000 116 -7.5428 2.00000 117 -7.5269 2.00000 118 -7.5147 2.00000 119 -7.4416 2.00000 120 -7.4412 2.00000 121 -7.4343 2.00000 122 -7.3843 2.00000 123 -7.2944 2.00000 124 -7.2168 2.00000 125 -7.0220 2.00000 126 -6.9508 2.00000 127 -6.9223 2.00000 128 -6.9051 2.00000 129 -6.7880 2.00000 130 -6.7362 2.00000 131 -6.6193 2.00000 132 -6.5647 2.00000 133 -6.5589 2.00000 134 -6.5037 2.00000 135 -6.4705 2.00000 136 -6.4159 2.00000 137 -6.4012 2.00000 138 -6.2972 2.00000 139 -6.2355 2.00000 140 -6.1871 2.00000 141 -6.1577 2.00000 142 -6.1067 2.00000 143 -6.0686 2.00000 144 -6.0530 2.00000 145 -5.9235 2.00000 146 -5.9173 2.00000 147 -5.8768 2.00000 148 -5.8751 2.00000 149 -5.8262 2.00000 150 -5.7583 2.00000 151 -5.6600 2.00000 152 -5.6511 2.00000 153 -5.3543 2.00000 154 -5.2358 2.00000 155 -4.9720 2.00000 156 -4.9226 2.00000 157 -4.8315 2.00000 158 -4.7757 2.00000 159 -4.6989 2.00000 160 -4.6045 2.00000 161 -4.5645 2.00000 162 -4.5637 2.00000 163 -4.3987 2.00000 164 -4.3961 2.00000 165 -4.3348 2.00000 166 -4.2734 2.00000 167 -4.2707 2.00000 168 -4.1339 2.00000 169 -4.1263 2.00000 170 -3.9621 2.00000 171 -3.6798 2.00000 172 -3.6775 2.00000 173 -3.6024 2.00000 174 -3.5435 2.00000 175 -3.5220 2.00000 176 -3.4678 2.00000 177 -3.4063 2.00000 178 -3.3710 2.00000 179 -3.3372 2.00000 180 -3.3169 2.00000 181 -3.2130 2.00000 182 -3.2022 2.00000 183 -3.1898 2.00000 184 -3.1637 2.00000 185 -3.1473 2.00000 186 -3.1144 2.00000 187 -3.1006 2.00000 188 -3.0998 2.00000 189 -3.0619 2.00000 190 -3.0307 2.00000 191 -2.9516 2.00000 192 -2.9371 2.00000 193 -2.9159 2.00000 194 -2.8962 2.00000 195 -2.8776 2.00000 196 -2.8627 2.00000 197 -2.8166 2.00000 198 -2.7816 2.00000 199 -2.7565 2.00000 200 -2.7137 2.00000 201 -2.6670 2.00000 202 -2.6619 2.00000 203 -2.5883 2.00000 204 -2.5486 2.00000 205 -2.5486 2.00000 206 -2.5477 2.00000 207 -2.5406 2.00000 208 -2.4799 2.00000 209 -2.4740 2.00000 210 -2.4143 2.00000 211 -2.3726 2.00000 212 -2.3670 2.00000 213 -2.3528 2.00000 214 -2.3518 2.00000 215 -2.3403 2.00000 216 -2.2467 2.00000 217 -2.2345 2.00000 218 -2.2291 2.00000 219 -2.2021 2.00000 220 -2.1746 2.00000 221 -2.1732 2.00000 222 -2.1552 2.00000 223 -2.1340 2.00000 224 -2.0956 2.00000 225 -1.8612 2.00000 226 -1.8499 2.00000 227 -1.8156 2.00000 228 -1.7691 2.00000 229 -1.6998 2.00000 230 -1.6735 2.00000 231 -1.6004 2.00000 232 -1.5984 2.00000 233 -1.5914 2.00000 234 -1.5434 2.00000 235 -1.4640 2.00000 236 -1.4471 2.00000 237 -1.4456 2.00000 238 -1.4453 2.00000 239 -1.3922 2.00000 240 -1.3836 2.00000 241 -1.3751 2.00000 242 -1.3313 2.00000 243 -1.3265 2.00000 244 -1.2963 2.00000 245 -1.2537 2.00000 246 -1.1612 2.00000 247 -1.1189 2.00000 248 -1.0695 2.00000 249 -1.0571 2.00000 250 -1.0527 2.00000 251 -1.0393 2.00000 252 -1.0300 2.00000 253 -1.0051 2.00000 254 -0.9959 2.00000 255 -0.9347 2.00000 256 -0.9335 2.00000 257 -0.9154 2.00000 258 -0.9023 2.00000 259 -0.8771 2.00000 260 -0.8452 2.00000 261 -0.8069 2.00000 262 -0.8010 2.00000 263 -0.7879 2.00000 264 -0.7717 2.00000 265 -0.7335 2.00000 266 -0.7029 2.00000 267 -0.7020 2.00000 268 -0.6887 2.00000 269 -0.6884 2.00000 270 -0.6383 2.00000 271 -0.6333 2.00000 272 -0.5890 2.00000 273 -0.5678 2.00000 274 -0.5640 2.00000 275 -0.5265 2.00000 276 -0.5137 2.00000 277 -0.5117 2.00000 278 -0.4251 2.00000 279 -0.4170 2.00000 280 -0.3790 2.00000 281 4.6994 0.00000 282 4.7643 0.00000 283 5.2092 0.00000 284 5.8172 0.00000 285 6.0960 0.00000 286 6.2038 0.00000 287 6.2954 0.00000 288 6.3802 0.00000 289 6.6005 0.00000 290 6.7803 0.00000 291 7.1443 0.00000 292 7.1495 0.00000 293 7.1534 0.00000 294 7.1767 0.00000 295 7.2893 0.00000 296 7.3921 0.00000 297 7.4137 0.00000 298 7.4240 0.00000 299 7.4686 0.00000 300 7.5261 0.00000 301 7.6345 0.00000 302 7.6350 0.00000 303 7.6951 0.00000 304 7.7765 0.00000 305 7.8145 0.00000 306 7.8377 0.00000 307 7.8808 0.00000 308 7.9071 0.00000 309 7.9086 0.00000 310 7.9619 0.00000 311 7.9860 0.00000 312 8.0341 0.00000 313 8.0526 0.00000 314 8.1037 0.00000 315 8.1456 0.00000 316 8.1946 0.00000 317 8.2087 0.00000 318 8.2266 0.00000 319 8.3053 0.00000 320 8.3090 0.00000 321 8.3205 0.00000 322 8.3373 0.00000 323 8.3443 0.00000 324 8.4485 0.00000 325 8.4545 0.00000 326 8.5342 0.00000 327 8.5727 0.00000 328 8.5756 0.00000 329 8.5795 0.00000 330 8.6382 0.00000 331 8.6577 0.00000 332 8.6639 0.00000 333 8.6807 0.00000 334 8.7360 0.00000 335 8.7919 0.00000 336 8.8077 0.00000 337 8.8212 0.00000 338 8.8760 0.00000 339 8.9146 0.00000 340 8.9329 0.00000 341 8.9356 0.00000 342 9.0140 0.00000 343 9.0362 0.00000 344 9.0578 0.00000 345 9.0637 0.00000 346 9.0932 0.00000 347 9.1202 0.00000 348 9.1724 0.00000 349 9.2139 0.00000 350 9.3164 0.00000 351 9.3168 0.00000 352 9.3354 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9589 2.00000 2 -27.9589 2.00000 3 -27.6372 2.00000 4 -27.6369 2.00000 5 -27.6151 2.00000 6 -27.6147 2.00000 7 -27.6079 2.00000 8 -27.6078 2.00000 9 -23.3816 2.00000 10 -23.3708 2.00000 11 -23.3183 2.00000 12 -23.3148 2.00000 13 -23.0970 2.00000 14 -23.0894 2.00000 15 -23.0379 2.00000 16 -23.0318 2.00000 17 -21.2388 2.00000 18 -21.2337 2.00000 19 -20.7470 2.00000 20 -20.7435 2.00000 21 -19.9790 2.00000 22 -19.9781 2.00000 23 -19.8639 2.00000 24 -19.8466 2.00000 25 -19.8346 2.00000 26 -19.7926 2.00000 27 -19.7805 2.00000 28 -19.7473 2.00000 29 -19.7394 2.00000 30 -19.7266 2.00000 31 -19.6631 2.00000 32 -19.6625 2.00000 33 -19.6112 2.00000 34 -19.6062 2.00000 35 -19.5661 2.00000 36 -19.4784 2.00000 37 -19.4684 2.00000 38 -19.3937 2.00000 39 -19.2120 2.00000 40 -19.1470 2.00000 41 -19.1341 2.00000 42 -19.0926 2.00000 43 -19.0831 2.00000 44 -19.0821 2.00000 45 -19.0586 2.00000 46 -19.0586 2.00000 47 -19.0347 2.00000 48 -19.0233 2.00000 49 -19.0009 2.00000 50 -18.9989 2.00000 51 -18.9263 2.00000 52 -18.8660 2.00000 53 -18.8642 2.00000 54 -18.8585 2.00000 55 -18.8146 2.00000 56 -18.7986 2.00000 57 -18.7742 2.00000 58 -18.7700 2.00000 59 -18.7605 2.00000 60 -18.7603 2.00000 61 -18.7154 2.00000 62 -18.7051 2.00000 63 -13.4351 2.00000 64 -13.4345 2.00000 65 -13.1196 2.00000 66 -13.1196 2.00000 67 -12.9843 2.00000 68 -12.9817 2.00000 69 -12.8525 2.00000 70 -12.8497 2.00000 71 -11.4870 2.00000 72 -11.4857 2.00000 73 -11.4613 2.00000 74 -11.4597 2.00000 75 -11.4442 2.00000 76 -11.4436 2.00000 77 -11.2154 2.00000 78 -11.2126 2.00000 79 -11.1746 2.00000 80 -11.1735 2.00000 81 -11.1719 2.00000 82 -11.1615 2.00000 83 -11.1581 2.00000 84 -11.1512 2.00000 85 -11.1442 2.00000 86 -11.1422 2.00000 87 -11.1201 2.00000 88 -11.1156 2.00000 89 -11.1133 2.00000 90 -11.1072 2.00000 91 -11.1048 2.00000 92 -11.1005 2.00000 93 -11.0830 2.00000 94 -11.0817 2.00000 95 -9.3334 2.00000 96 -9.1209 2.00000 97 -9.0968 2.00000 98 -9.0962 2.00000 99 -9.0801 2.00000 100 -9.0214 2.00000 101 -8.8986 2.00000 102 -8.7921 2.00000 103 -8.7695 2.00000 104 -8.7305 2.00000 105 -8.7265 2.00000 106 -8.6288 2.00000 107 -7.8860 2.00000 108 -7.8593 2.00000 109 -7.8562 2.00000 110 -7.8356 2.00000 111 -7.6758 2.00000 112 -7.6582 2.00000 113 -7.6273 2.00000 114 -7.5744 2.00000 115 -7.5520 2.00000 116 -7.5349 2.00000 117 -7.5266 2.00000 118 -7.5072 2.00000 119 -7.4581 2.00000 120 -7.4474 2.00000 121 -7.3850 2.00000 122 -7.3845 2.00000 123 -7.3118 2.00000 124 -7.1978 2.00000 125 -7.0639 2.00000 126 -7.0057 2.00000 127 -6.8647 2.00000 128 -6.8046 2.00000 129 -6.7343 2.00000 130 -6.7287 2.00000 131 -6.6177 2.00000 132 -6.6154 2.00000 133 -6.5438 2.00000 134 -6.4637 2.00000 135 -6.4530 2.00000 136 -6.3880 2.00000 137 -6.3082 2.00000 138 -6.2870 2.00000 139 -6.2776 2.00000 140 -6.2388 2.00000 141 -6.2353 2.00000 142 -6.1114 2.00000 143 -6.0912 2.00000 144 -6.0808 2.00000 145 -5.9486 2.00000 146 -5.9182 2.00000 147 -5.8784 2.00000 148 -5.8615 2.00000 149 -5.8607 2.00000 150 -5.7333 2.00000 151 -5.6844 2.00000 152 -5.6170 2.00000 153 -5.2652 2.00000 154 -5.2516 2.00000 155 -5.0128 2.00000 156 -4.9302 2.00000 157 -4.8758 2.00000 158 -4.6966 2.00000 159 -4.6913 2.00000 160 -4.6683 2.00000 161 -4.5753 2.00000 162 -4.5394 2.00000 163 -4.3903 2.00000 164 -4.3825 2.00000 165 -4.3519 2.00000 166 -4.2750 2.00000 167 -4.2574 2.00000 168 -4.1248 2.00000 169 -4.1044 2.00000 170 -3.9884 2.00000 171 -3.6926 2.00000 172 -3.6766 2.00000 173 -3.6053 2.00000 174 -3.5269 2.00000 175 -3.4962 2.00000 176 -3.4839 2.00000 177 -3.4251 2.00000 178 -3.3592 2.00000 179 -3.3541 2.00000 180 -3.2856 2.00000 181 -3.2280 2.00000 182 -3.2021 2.00000 183 -3.1858 2.00000 184 -3.1451 2.00000 185 -3.1138 2.00000 186 -3.0942 2.00000 187 -3.0609 2.00000 188 -3.0589 2.00000 189 -3.0091 2.00000 190 -3.0071 2.00000 191 -2.9908 2.00000 192 -2.9819 2.00000 193 -2.9573 2.00000 194 -2.9488 2.00000 195 -2.8353 2.00000 196 -2.8047 2.00000 197 -2.7877 2.00000 198 -2.7863 2.00000 199 -2.7645 2.00000 200 -2.7343 2.00000 201 -2.7324 2.00000 202 -2.7016 2.00000 203 -2.6083 2.00000 204 -2.6080 2.00000 205 -2.6078 2.00000 206 -2.5912 2.00000 207 -2.5465 2.00000 208 -2.5426 2.00000 209 -2.4899 2.00000 210 -2.4576 2.00000 211 -2.4051 2.00000 212 -2.3145 2.00000 213 -2.3032 2.00000 214 -2.2935 2.00000 215 -2.2697 2.00000 216 -2.2465 2.00000 217 -2.2290 2.00000 218 -2.2232 2.00000 219 -2.2085 2.00000 220 -2.1480 2.00000 221 -2.1274 2.00000 222 -2.0870 2.00000 223 -2.0330 2.00000 224 -1.9861 2.00000 225 -1.8516 2.00000 226 -1.8417 2.00000 227 -1.8295 2.00000 228 -1.8262 2.00000 229 -1.7118 2.00000 230 -1.6965 2.00000 231 -1.5960 2.00000 232 -1.5840 2.00000 233 -1.5800 2.00000 234 -1.5493 2.00000 235 -1.5205 2.00000 236 -1.5192 2.00000 237 -1.5180 2.00000 238 -1.4558 2.00000 239 -1.4178 2.00000 240 -1.3998 2.00000 241 -1.3857 2.00000 242 -1.3427 2.00000 243 -1.2829 2.00000 244 -1.2716 2.00000 245 -1.1738 2.00000 246 -1.1620 2.00000 247 -1.1365 2.00000 248 -1.0987 2.00000 249 -1.0969 2.00000 250 -1.0303 2.00000 251 -1.0160 2.00000 252 -1.0158 2.00000 253 -1.0151 2.00000 254 -0.9928 2.00000 255 -0.9711 2.00000 256 -0.9684 2.00000 257 -0.9405 2.00000 258 -0.8955 2.00000 259 -0.8897 2.00000 260 -0.8566 2.00000 261 -0.8403 2.00000 262 -0.7702 2.00000 263 -0.7691 2.00000 264 -0.7490 2.00000 265 -0.7480 2.00000 266 -0.7242 2.00000 267 -0.7201 2.00000 268 -0.6853 2.00000 269 -0.6782 2.00000 270 -0.6590 2.00000 271 -0.6432 2.00000 272 -0.6055 2.00000 273 -0.6013 2.00000 274 -0.5567 2.00000 275 -0.5118 2.00000 276 -0.5111 2.00000 277 -0.4749 2.00000 278 -0.4444 2.00000 279 -0.4089 2.00000 280 -0.3853 2.00000 281 4.7797 0.00000 282 4.8070 0.00000 283 5.5100 0.00000 284 5.7539 0.00000 285 6.0272 0.00000 286 6.0990 0.00000 287 6.3601 0.00000 288 6.4213 0.00000 289 6.7346 0.00000 290 6.8185 0.00000 291 6.9446 0.00000 292 6.9860 0.00000 293 7.0729 0.00000 294 7.0838 0.00000 295 7.2592 0.00000 296 7.3160 0.00000 297 7.3867 0.00000 298 7.4320 0.00000 299 7.4330 0.00000 300 7.5135 0.00000 301 7.5345 0.00000 302 7.6448 0.00000 303 7.6699 0.00000 304 7.7415 0.00000 305 7.7426 0.00000 306 7.7659 0.00000 307 7.7765 0.00000 308 7.9440 0.00000 309 7.9507 0.00000 310 7.9667 0.00000 311 8.0362 0.00000 312 8.0923 0.00000 313 8.1017 0.00000 314 8.1373 0.00000 315 8.1584 0.00000 316 8.1647 0.00000 317 8.2392 0.00000 318 8.2459 0.00000 319 8.2661 0.00000 320 8.2793 0.00000 321 8.3008 0.00000 322 8.4242 0.00000 323 8.4374 0.00000 324 8.4412 0.00000 325 8.4706 0.00000 326 8.5139 0.00000 327 8.5247 0.00000 328 8.5591 0.00000 329 8.6117 0.00000 330 8.6234 0.00000 331 8.6508 0.00000 332 8.7104 0.00000 333 8.7990 0.00000 334 8.8188 0.00000 335 8.8208 0.00000 336 8.8395 0.00000 337 8.8447 0.00000 338 8.9319 0.00000 339 8.9502 0.00000 340 8.9757 0.00000 341 9.0087 0.00000 342 9.0848 0.00000 343 9.1042 0.00000 344 9.1098 0.00000 345 9.1171 0.00000 346 9.1791 0.00000 347 9.1926 0.00000 348 9.2347 0.00000 349 9.2395 0.00000 350 9.2813 0.00000 351 9.3177 0.00000 352 9.3494 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9589 2.00000 2 -27.9589 2.00000 3 -27.6370 2.00000 4 -27.6370 2.00000 5 -27.6149 2.00000 6 -27.6149 2.00000 7 -27.6079 2.00000 8 -27.6079 2.00000 9 -23.3807 2.00000 10 -23.3718 2.00000 11 -23.3193 2.00000 12 -23.3139 2.00000 13 -23.0976 2.00000 14 -23.0888 2.00000 15 -23.0374 2.00000 16 -23.0325 2.00000 17 -21.2390 2.00000 18 -21.2337 2.00000 19 -20.7471 2.00000 20 -20.7436 2.00000 21 -19.9791 2.00000 22 -19.9783 2.00000 23 -19.8677 2.00000 24 -19.8412 2.00000 25 -19.8310 2.00000 26 -19.7999 2.00000 27 -19.7810 2.00000 28 -19.7438 2.00000 29 -19.7405 2.00000 30 -19.7267 2.00000 31 -19.6638 2.00000 32 -19.6630 2.00000 33 -19.6088 2.00000 34 -19.6083 2.00000 35 -19.5657 2.00000 36 -19.4787 2.00000 37 -19.4687 2.00000 38 -19.3935 2.00000 39 -19.2135 2.00000 40 -19.1485 2.00000 41 -19.1333 2.00000 42 -19.0931 2.00000 43 -19.0821 2.00000 44 -19.0771 2.00000 45 -19.0607 2.00000 46 -19.0580 2.00000 47 -19.0330 2.00000 48 -19.0277 2.00000 49 -19.0002 2.00000 50 -18.9994 2.00000 51 -18.9271 2.00000 52 -18.8661 2.00000 53 -18.8647 2.00000 54 -18.8576 2.00000 55 -18.8152 2.00000 56 -18.7969 2.00000 57 -18.7750 2.00000 58 -18.7697 2.00000 59 -18.7613 2.00000 60 -18.7602 2.00000 61 -18.7157 2.00000 62 -18.7051 2.00000 63 -13.4350 2.00000 64 -13.4346 2.00000 65 -13.1196 2.00000 66 -13.1196 2.00000 67 -12.9834 2.00000 68 -12.9826 2.00000 69 -12.8512 2.00000 70 -12.8507 2.00000 71 -11.4869 2.00000 72 -11.4860 2.00000 73 -11.4610 2.00000 74 -11.4600 2.00000 75 -11.4440 2.00000 76 -11.4437 2.00000 77 -11.2143 2.00000 78 -11.2141 2.00000 79 -11.1745 2.00000 80 -11.1744 2.00000 81 -11.1666 2.00000 82 -11.1663 2.00000 83 -11.1562 2.00000 84 -11.1552 2.00000 85 -11.1426 2.00000 86 -11.1416 2.00000 87 -11.1193 2.00000 88 -11.1189 2.00000 89 -11.1076 2.00000 90 -11.1074 2.00000 91 -11.1047 2.00000 92 -11.1046 2.00000 93 -11.0822 2.00000 94 -11.0819 2.00000 95 -9.3345 2.00000 96 -9.1160 2.00000 97 -9.1071 2.00000 98 -9.0801 2.00000 99 -9.0789 2.00000 100 -9.0221 2.00000 101 -8.8948 2.00000 102 -8.8167 2.00000 103 -8.7598 2.00000 104 -8.7519 2.00000 105 -8.7146 2.00000 106 -8.6163 2.00000 107 -7.8720 2.00000 108 -7.8591 2.00000 109 -7.8576 2.00000 110 -7.8416 2.00000 111 -7.6769 2.00000 112 -7.6731 2.00000 113 -7.6282 2.00000 114 -7.5804 2.00000 115 -7.5739 2.00000 116 -7.5234 2.00000 117 -7.4900 2.00000 118 -7.4827 2.00000 119 -7.4703 2.00000 120 -7.4635 2.00000 121 -7.3916 2.00000 122 -7.3859 2.00000 123 -7.3228 2.00000 124 -7.1770 2.00000 125 -7.0663 2.00000 126 -7.0360 2.00000 127 -6.8649 2.00000 128 -6.8126 2.00000 129 -6.7295 2.00000 130 -6.6847 2.00000 131 -6.6155 2.00000 132 -6.6096 2.00000 133 -6.5256 2.00000 134 -6.5137 2.00000 135 -6.4550 2.00000 136 -6.4074 2.00000 137 -6.2944 2.00000 138 -6.2803 2.00000 139 -6.2609 2.00000 140 -6.2505 2.00000 141 -6.2326 2.00000 142 -6.1125 2.00000 143 -6.1019 2.00000 144 -6.0829 2.00000 145 -5.9441 2.00000 146 -5.9025 2.00000 147 -5.8992 2.00000 148 -5.8593 2.00000 149 -5.8442 2.00000 150 -5.7364 2.00000 151 -5.6663 2.00000 152 -5.6334 2.00000 153 -5.2700 2.00000 154 -5.2587 2.00000 155 -4.9748 2.00000 156 -4.9733 2.00000 157 -4.8539 2.00000 158 -4.7300 2.00000 159 -4.7044 2.00000 160 -4.6045 2.00000 161 -4.5677 2.00000 162 -4.5480 2.00000 163 -4.4382 2.00000 164 -4.3900 2.00000 165 -4.3386 2.00000 166 -4.2708 2.00000 167 -4.2479 2.00000 168 -4.1264 2.00000 169 -4.1093 2.00000 170 -3.9982 2.00000 171 -3.6896 2.00000 172 -3.6753 2.00000 173 -3.6138 2.00000 174 -3.5071 2.00000 175 -3.4940 2.00000 176 -3.4733 2.00000 177 -3.4255 2.00000 178 -3.3983 2.00000 179 -3.3374 2.00000 180 -3.2921 2.00000 181 -3.2237 2.00000 182 -3.2016 2.00000 183 -3.1451 2.00000 184 -3.1302 2.00000 185 -3.1192 2.00000 186 -3.1030 2.00000 187 -3.0637 2.00000 188 -3.0524 2.00000 189 -3.0443 2.00000 190 -3.0177 2.00000 191 -3.0127 2.00000 192 -2.9824 2.00000 193 -2.9778 2.00000 194 -2.8966 2.00000 195 -2.8387 2.00000 196 -2.8175 2.00000 197 -2.7879 2.00000 198 -2.7866 2.00000 199 -2.7482 2.00000 200 -2.7287 2.00000 201 -2.6923 2.00000 202 -2.6787 2.00000 203 -2.6651 2.00000 204 -2.6365 2.00000 205 -2.6119 2.00000 206 -2.5739 2.00000 207 -2.5470 2.00000 208 -2.5276 2.00000 209 -2.4771 2.00000 210 -2.4316 2.00000 211 -2.4010 2.00000 212 -2.3315 2.00000 213 -2.3270 2.00000 214 -2.2845 2.00000 215 -2.2675 2.00000 216 -2.2563 2.00000 217 -2.2296 2.00000 218 -2.2259 2.00000 219 -2.1841 2.00000 220 -2.1727 2.00000 221 -2.1308 2.00000 222 -2.0778 2.00000 223 -2.0462 2.00000 224 -1.9861 2.00000 225 -1.8595 2.00000 226 -1.8474 2.00000 227 -1.8357 2.00000 228 -1.8203 2.00000 229 -1.7168 2.00000 230 -1.6850 2.00000 231 -1.5968 2.00000 232 -1.5902 2.00000 233 -1.5703 2.00000 234 -1.5590 2.00000 235 -1.5276 2.00000 236 -1.5159 2.00000 237 -1.4995 2.00000 238 -1.4620 2.00000 239 -1.4252 2.00000 240 -1.4024 2.00000 241 -1.3588 2.00000 242 -1.3581 2.00000 243 -1.2834 2.00000 244 -1.2770 2.00000 245 -1.1824 2.00000 246 -1.1679 2.00000 247 -1.1393 2.00000 248 -1.0752 2.00000 249 -1.0567 2.00000 250 -1.0534 2.00000 251 -1.0214 2.00000 252 -1.0190 2.00000 253 -1.0140 2.00000 254 -1.0006 2.00000 255 -0.9922 2.00000 256 -0.9769 2.00000 257 -0.9248 2.00000 258 -0.9053 2.00000 259 -0.8751 2.00000 260 -0.8442 2.00000 261 -0.8154 2.00000 262 -0.7975 2.00000 263 -0.7738 2.00000 264 -0.7583 2.00000 265 -0.7286 2.00000 266 -0.7275 2.00000 267 -0.6973 2.00000 268 -0.6860 2.00000 269 -0.6815 2.00000 270 -0.6571 2.00000 271 -0.6541 2.00000 272 -0.6093 2.00000 273 -0.5917 2.00000 274 -0.5805 2.00000 275 -0.5360 2.00000 276 -0.4970 2.00000 277 -0.4722 2.00000 278 -0.4300 2.00000 279 -0.4141 2.00000 280 -0.3911 2.00000 281 4.8464 0.00000 282 4.8908 0.00000 283 5.3864 0.00000 284 5.6492 0.00000 285 6.0962 0.00000 286 6.2079 0.00000 287 6.2236 0.00000 288 6.2558 0.00000 289 6.7239 0.00000 290 6.8669 0.00000 291 6.9336 0.00000 292 6.9400 0.00000 293 7.1574 0.00000 294 7.2217 0.00000 295 7.2740 0.00000 296 7.3705 0.00000 297 7.3897 0.00000 298 7.4256 0.00000 299 7.4899 0.00000 300 7.4986 0.00000 301 7.5618 0.00000 302 7.5995 0.00000 303 7.6261 0.00000 304 7.7851 0.00000 305 7.7983 0.00000 306 7.8164 0.00000 307 7.8870 0.00000 308 7.8943 0.00000 309 7.9588 0.00000 310 7.9771 0.00000 311 8.0370 0.00000 312 8.0627 0.00000 313 8.0673 0.00000 314 8.1091 0.00000 315 8.1212 0.00000 316 8.2041 0.00000 317 8.2093 0.00000 318 8.2141 0.00000 319 8.2460 0.00000 320 8.2801 0.00000 321 8.3230 0.00000 322 8.3751 0.00000 323 8.3992 0.00000 324 8.4244 0.00000 325 8.4330 0.00000 326 8.4751 0.00000 327 8.5218 0.00000 328 8.5589 0.00000 329 8.6080 0.00000 330 8.6313 0.00000 331 8.6636 0.00000 332 8.6970 0.00000 333 8.7386 0.00000 334 8.8219 0.00000 335 8.8294 0.00000 336 8.8448 0.00000 337 8.8804 0.00000 338 8.9222 0.00000 339 8.9535 0.00000 340 8.9603 0.00000 341 9.0350 0.00000 342 9.0456 0.00000 343 9.0815 0.00000 344 9.1060 0.00000 345 9.1542 0.00000 346 9.1637 0.00000 347 9.1942 0.00000 348 9.2754 0.00000 349 9.2881 0.00000 350 9.3055 0.00000 351 9.3561 0.00000 352 9.3626 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9589 2.00000 2 -27.9589 2.00000 3 -27.6372 2.00000 4 -27.6369 2.00000 5 -27.6151 2.00000 6 -27.6147 2.00000 7 -27.6079 2.00000 8 -27.6078 2.00000 9 -23.3798 2.00000 10 -23.3727 2.00000 11 -23.3204 2.00000 12 -23.3129 2.00000 13 -23.0982 2.00000 14 -23.0882 2.00000 15 -23.0368 2.00000 16 -23.0332 2.00000 17 -21.2390 2.00000 18 -21.2337 2.00000 19 -20.7471 2.00000 20 -20.7436 2.00000 21 -19.9790 2.00000 22 -19.9783 2.00000 23 -19.8698 2.00000 24 -19.8381 2.00000 25 -19.8253 2.00000 26 -19.8082 2.00000 27 -19.7822 2.00000 28 -19.7414 2.00000 29 -19.7400 2.00000 30 -19.7263 2.00000 31 -19.6650 2.00000 32 -19.6625 2.00000 33 -19.6085 2.00000 34 -19.6081 2.00000 35 -19.5661 2.00000 36 -19.4792 2.00000 37 -19.4688 2.00000 38 -19.3930 2.00000 39 -19.2149 2.00000 40 -19.1502 2.00000 41 -19.1324 2.00000 42 -19.0897 2.00000 43 -19.0805 2.00000 44 -19.0762 2.00000 45 -19.0646 2.00000 46 -19.0571 2.00000 47 -19.0304 2.00000 48 -19.0304 2.00000 49 -19.0015 2.00000 50 -18.9987 2.00000 51 -18.9268 2.00000 52 -18.8670 2.00000 53 -18.8654 2.00000 54 -18.8570 2.00000 55 -18.8156 2.00000 56 -18.7951 2.00000 57 -18.7757 2.00000 58 -18.7697 2.00000 59 -18.7615 2.00000 60 -18.7601 2.00000 61 -18.7159 2.00000 62 -18.7051 2.00000 63 -13.4356 2.00000 64 -13.4340 2.00000 65 -13.1195 2.00000 66 -13.1195 2.00000 67 -12.9835 2.00000 68 -12.9824 2.00000 69 -12.8528 2.00000 70 -12.8491 2.00000 71 -11.4868 2.00000 72 -11.4863 2.00000 73 -11.4623 2.00000 74 -11.4587 2.00000 75 -11.4439 2.00000 76 -11.4439 2.00000 77 -11.2158 2.00000 78 -11.2120 2.00000 79 -11.1744 2.00000 80 -11.1737 2.00000 81 -11.1717 2.00000 82 -11.1623 2.00000 83 -11.1576 2.00000 84 -11.1522 2.00000 85 -11.1455 2.00000 86 -11.1419 2.00000 87 -11.1202 2.00000 88 -11.1153 2.00000 89 -11.1148 2.00000 90 -11.1065 2.00000 91 -11.1054 2.00000 92 -11.0998 2.00000 93 -11.0829 2.00000 94 -11.0812 2.00000 95 -9.3358 2.00000 96 -9.1133 2.00000 97 -9.0957 2.00000 98 -9.0906 2.00000 99 -9.0714 2.00000 100 -9.0103 2.00000 101 -8.9233 2.00000 102 -8.7983 2.00000 103 -8.7795 2.00000 104 -8.7358 2.00000 105 -8.7247 2.00000 106 -8.6139 2.00000 107 -7.8652 2.00000 108 -7.8575 2.00000 109 -7.8522 2.00000 110 -7.8432 2.00000 111 -7.6886 2.00000 112 -7.6500 2.00000 113 -7.6307 2.00000 114 -7.6088 2.00000 115 -7.5709 2.00000 116 -7.5183 2.00000 117 -7.5053 2.00000 118 -7.4986 2.00000 119 -7.4492 2.00000 120 -7.4355 2.00000 121 -7.4161 2.00000 122 -7.4107 2.00000 123 -7.3010 2.00000 124 -7.1850 2.00000 125 -7.0428 2.00000 126 -7.0263 2.00000 127 -6.8873 2.00000 128 -6.7776 2.00000 129 -6.7425 2.00000 130 -6.6990 2.00000 131 -6.6138 2.00000 132 -6.6049 2.00000 133 -6.5376 2.00000 134 -6.4975 2.00000 135 -6.4974 2.00000 136 -6.3950 2.00000 137 -6.2825 2.00000 138 -6.2688 2.00000 139 -6.2667 2.00000 140 -6.2475 2.00000 141 -6.2295 2.00000 142 -6.1402 2.00000 143 -6.0799 2.00000 144 -6.0786 2.00000 145 -5.9529 2.00000 146 -5.9076 2.00000 147 -5.9062 2.00000 148 -5.8511 2.00000 149 -5.8207 2.00000 150 -5.7377 2.00000 151 -5.6581 2.00000 152 -5.6522 2.00000 153 -5.3137 2.00000 154 -5.2107 2.00000 155 -5.0036 2.00000 156 -4.9509 2.00000 157 -4.8261 2.00000 158 -4.7985 2.00000 159 -4.6740 2.00000 160 -4.5749 2.00000 161 -4.5686 2.00000 162 -4.4865 2.00000 163 -4.4759 2.00000 164 -4.4709 2.00000 165 -4.3161 2.00000 166 -4.2802 2.00000 167 -4.2655 2.00000 168 -4.1172 2.00000 169 -4.0815 2.00000 170 -3.9894 2.00000 171 -3.7156 2.00000 172 -3.6801 2.00000 173 -3.6012 2.00000 174 -3.5116 2.00000 175 -3.5036 2.00000 176 -3.4814 2.00000 177 -3.4075 2.00000 178 -3.4017 2.00000 179 -3.3467 2.00000 180 -3.2898 2.00000 181 -3.1962 2.00000 182 -3.1474 2.00000 183 -3.1435 2.00000 184 -3.1382 2.00000 185 -3.1259 2.00000 186 -3.1034 2.00000 187 -3.0585 2.00000 188 -3.0375 2.00000 189 -3.0364 2.00000 190 -3.0341 2.00000 191 -3.0046 2.00000 192 -2.9889 2.00000 193 -2.9587 2.00000 194 -2.9519 2.00000 195 -2.8720 2.00000 196 -2.8014 2.00000 197 -2.7793 2.00000 198 -2.7474 2.00000 199 -2.7409 2.00000 200 -2.7211 2.00000 201 -2.7205 2.00000 202 -2.6859 2.00000 203 -2.6596 2.00000 204 -2.6393 2.00000 205 -2.6304 2.00000 206 -2.5732 2.00000 207 -2.5445 2.00000 208 -2.5344 2.00000 209 -2.4617 2.00000 210 -2.4513 2.00000 211 -2.3910 2.00000 212 -2.3699 2.00000 213 -2.3108 2.00000 214 -2.3028 2.00000 215 -2.2650 2.00000 216 -2.2315 2.00000 217 -2.2186 2.00000 218 -2.2052 2.00000 219 -2.1924 2.00000 220 -2.1673 2.00000 221 -2.1579 2.00000 222 -2.0786 2.00000 223 -2.0388 2.00000 224 -1.9829 2.00000 225 -1.8723 2.00000 226 -1.8530 2.00000 227 -1.8382 2.00000 228 -1.8198 2.00000 229 -1.7136 2.00000 230 -1.6724 2.00000 231 -1.5938 2.00000 232 -1.5896 2.00000 233 -1.5753 2.00000 234 -1.5415 2.00000 235 -1.5318 2.00000 236 -1.5276 2.00000 237 -1.5055 2.00000 238 -1.4539 2.00000 239 -1.4317 2.00000 240 -1.4051 2.00000 241 -1.3737 2.00000 242 -1.3521 2.00000 243 -1.3057 2.00000 244 -1.2659 2.00000 245 -1.1775 2.00000 246 -1.1749 2.00000 247 -1.0960 2.00000 248 -1.0904 2.00000 249 -1.0649 2.00000 250 -1.0544 2.00000 251 -1.0352 2.00000 252 -1.0283 2.00000 253 -1.0231 2.00000 254 -1.0028 2.00000 255 -0.9984 2.00000 256 -0.9472 2.00000 257 -0.9051 2.00000 258 -0.8976 2.00000 259 -0.8684 2.00000 260 -0.8594 2.00000 261 -0.8166 2.00000 262 -0.7892 2.00000 263 -0.7627 2.00000 264 -0.7587 2.00000 265 -0.7265 2.00000 266 -0.7227 2.00000 267 -0.7192 2.00000 268 -0.7071 2.00000 269 -0.6740 2.00000 270 -0.6736 2.00000 271 -0.6259 2.00000 272 -0.6092 2.00000 273 -0.5900 2.00000 274 -0.5791 2.00000 275 -0.5150 2.00000 276 -0.5142 2.00000 277 -0.5056 2.00000 278 -0.4265 2.00000 279 -0.4215 2.00000 280 -0.3686 2.00000 281 4.8745 0.00000 282 4.9310 0.00000 283 5.4905 0.00000 284 5.6815 0.00000 285 5.7651 0.00000 286 5.9160 0.00000 287 6.4887 0.00000 288 6.4954 0.00000 289 6.5878 0.00000 290 6.7039 0.00000 291 6.9753 0.00000 292 7.0637 0.00000 293 7.1921 0.00000 294 7.2382 0.00000 295 7.2552 0.00000 296 7.2722 0.00000 297 7.4081 0.00000 298 7.4192 0.00000 299 7.4634 0.00000 300 7.4960 0.00000 301 7.6711 0.00000 302 7.7172 0.00000 303 7.7712 0.00000 304 7.7749 0.00000 305 7.8177 0.00000 306 7.8594 0.00000 307 7.8761 0.00000 308 7.8938 0.00000 309 7.9341 0.00000 310 7.9467 0.00000 311 8.0027 0.00000 312 8.0925 0.00000 313 8.1033 0.00000 314 8.1097 0.00000 315 8.1141 0.00000 316 8.1247 0.00000 317 8.1854 0.00000 318 8.2214 0.00000 319 8.2315 0.00000 320 8.2701 0.00000 321 8.2857 0.00000 322 8.3479 0.00000 323 8.3789 0.00000 324 8.3985 0.00000 325 8.4496 0.00000 326 8.4812 0.00000 327 8.6090 0.00000 328 8.6165 0.00000 329 8.6190 0.00000 330 8.6719 0.00000 331 8.6771 0.00000 332 8.6809 0.00000 333 8.6984 0.00000 334 8.7328 0.00000 335 8.7858 0.00000 336 8.7936 0.00000 337 8.8291 0.00000 338 8.8439 0.00000 339 8.9135 0.00000 340 8.9331 0.00000 341 9.0108 0.00000 342 9.1207 0.00000 343 9.1310 0.00000 344 9.1756 0.00000 345 9.2160 0.00000 346 9.2183 0.00000 347 9.2227 0.00000 348 9.2736 0.00000 349 9.2836 0.00000 350 9.2924 0.00000 351 9.3102 0.00000 352 9.3112 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.157 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.157 -2.165 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.718 0.000 -0.000 -16.472 0.000 -0.000 -0.000 -0.001 0.000 -16.721 0.001 0.000 -16.476 0.001 -0.002 -0.003 -0.000 0.001 -16.719 -0.000 0.001 -16.474 0.000 0.000 -16.472 0.000 -0.000 -16.223 0.000 -0.000 -0.000 -0.001 0.000 -16.476 0.001 0.000 -16.227 0.001 -0.002 -0.003 -0.000 0.001 -16.474 -0.000 0.001 -16.225 -0.000 -0.000 -0.003 -0.000 0.000 -0.003 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.009 -0.048 0.000 0.010 0.048 0.000 0.000 0.001 -0.000 0.000 -0.006 0.221 0.000 0.068 0.115 0.000 -0.061 -0.086 0.000 0.000 -0.000 -0.002 0.000 0.000 0.000 3.397 0.000 0.000 -1.367 0.000 0.000 0.046 0.007 0.000 0.000 0.000 -0.009 0.068 0.000 3.199 -0.063 0.000 -1.213 0.066 0.000 0.000 0.035 -0.005 -0.011 -0.048 0.115 0.000 -0.063 3.357 0.000 0.066 -1.342 0.000 0.000 -0.033 -0.021 0.013 0.000 0.000 -1.367 0.000 0.000 1.349 0.000 0.000 -0.036 -0.007 0.000 0.000 0.000 0.010 -0.061 0.000 -1.213 0.066 0.000 1.235 -0.068 0.000 0.000 -0.029 0.008 0.010 0.048 -0.086 0.000 0.066 -1.342 0.000 -0.068 1.337 0.000 0.000 0.026 0.019 -0.008 0.000 0.000 0.046 0.000 0.000 -0.036 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.035 -0.033 0.000 -0.029 0.026 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.002 0.000 -0.005 -0.021 0.000 0.008 0.019 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.011 0.013 0.000 0.010 -0.008 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2961873 Edisp (eV): -12.17614 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1147.26174 1147.26174 1147.26174 Ewald -5180.35571 -7724.80243 -8003.98312 -0.00000 0.00000 181.17669 Hartree 5770.27897 4107.29857 4249.46867 -0.00003 -0.00000 140.91213 E(xc) -2509.54989 -2514.02509 -2515.97847 0.00016 0.00001 0.64360 Local -8761.61240 -4779.58327 -4717.32244 0.00179 0.00005 -319.04906 n-local -688.05498 -697.34077 -700.29742 -0.01170 -0.00094 -0.36831 augment 151.86408 165.84134 169.11860 -0.00101 -0.00026 0.50534 Kinetic 10088.56971 10316.98401 10386.96206 0.06427 0.00673 -5.12346 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.30251 -13.82461 -14.17988 -0.00000 0.00000 0.00455 ------------------------------------------------------------------------------------- Total 5.09902 7.80950 1.04975 0.00000 0.00000 -1.29851 in kB 5.42793 8.31325 1.11746 0.00000 0.00000 -1.38227 external pressure = 4.95 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1505.09 direct lattice vectors reciprocal lattice vectors 19.587334112 0.000000000 0.082640072 0.051035987 -0.061503685 0.004127269 9.793667056 8.129594167 0.041320036 0.000000000 0.123007370 0.000000000 -0.764111150 0.000000000 9.448661374 -0.000446372 0.000000000 0.105799000 length of vectors 19.587508442 12.728233305 9.479507772 0.080027555 0.123007370 0.105799941 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.145E+03 0.153E-05 0.522E+02 0.143E+03 -.170E-10 -.525E+02 0.121E+01 0.136E-19 0.294E+00 -.884E-03 0.106E-06 -.120E-03 0.145E+03 -.153E-05 -.522E+02 -.143E+03 0.177E-10 0.525E+02 -.121E+01 -.136E-19 -.294E+00 0.884E-03 -.106E-06 0.120E-03 -.154E+03 -.445E-05 0.550E+02 0.153E+03 -.919E-11 -.551E+02 0.118E+01 0.000E+00 0.316E-01 -.347E-03 -.122E-06 0.108E-03 0.154E+03 0.445E-05 -.550E+02 -.153E+03 0.497E-11 0.551E+02 -.118E+01 0.000E+00 -.316E-01 0.347E-03 0.122E-06 -.108E-03 -.412E+02 -.894E+02 -.557E+02 0.406E+02 0.884E+02 0.561E+02 0.573E+00 0.989E+00 -.337E+00 -.650E-03 -.161E-03 0.597E-03 0.412E+02 -.894E+02 0.557E+02 -.406E+02 0.884E+02 -.561E+02 -.573E+00 0.989E+00 0.337E+00 0.649E-03 -.161E-03 -.597E-03 0.412E+02 0.894E+02 0.557E+02 -.406E+02 -.884E+02 -.561E+02 -.573E+00 -.989E+00 0.337E+00 0.650E-03 0.161E-03 -.597E-03 -.412E+02 0.894E+02 -.557E+02 0.406E+02 -.884E+02 0.561E+02 0.573E+00 -.989E+00 -.337E+00 -.649E-03 0.161E-03 0.597E-03 0.263E-13 -.809E-14 -.287E-11 0.328E-12 -.233E-12 -.272E-12 -.558E-23 0.000E+00 0.000E+00 -.113E-11 -.320E-13 -.121E-11 -.341E-13 0.240E-13 0.292E-13 0.234E-12 0.199E-11 -.637E-13 -.121E-23 0.000E+00 0.000E+00 0.474E-12 0.286E-12 -.630E-12 -.731E-13 -.150E-13 -.278E-13 -.567E-12 0.661E-13 0.133E-12 -.103E-24 0.000E+00 -.165E-23 -.115E-12 -.110E-11 -.847E-13 -.881E-12 -.876E-13 0.217E-11 -.335E-12 0.542E-12 0.340E-12 -.517E-24 0.000E+00 -.827E-24 0.194E-12 0.284E-12 -.900E-12 0.593E+00 0.328E+01 -.444E+01 -.615E+00 -.287E+01 0.402E+01 -.289E-01 -.459E+00 0.456E+00 -.103E-05 0.203E-03 0.630E-04 -.593E+00 0.328E+01 0.444E+01 0.615E+00 -.287E+01 -.402E+01 0.289E-01 -.459E+00 -.456E+00 0.986E-06 0.203E-03 -.630E-04 -.593E+00 -.328E+01 0.444E+01 0.615E+00 0.287E+01 -.402E+01 0.289E-01 0.459E+00 -.456E+00 0.103E-05 -.203E-03 -.630E-04 0.593E+00 -.328E+01 -.444E+01 -.615E+00 0.287E+01 0.402E+01 -.289E-01 0.459E+00 0.456E+00 -.986E-06 -.203E-03 0.630E-04 -.459E+02 0.424E+00 0.131E+01 0.448E+02 -.175E+01 -.169E+01 0.824E+00 0.945E+00 0.430E+00 -.133E-02 -.230E-02 -.170E-03 0.459E+02 0.424E+00 -.131E+01 -.448E+02 -.175E+01 0.169E+01 -.824E+00 0.945E+00 -.430E+00 0.133E-02 -.230E-02 0.170E-03 0.459E+02 -.424E+00 -.131E+01 -.448E+02 0.175E+01 0.169E+01 -.824E+00 -.945E+00 -.430E+00 0.133E-02 0.230E-02 0.170E-03 -.459E+02 -.424E+00 0.131E+01 0.448E+02 0.175E+01 -.169E+01 0.824E+00 -.945E+00 0.430E+00 -.133E-02 0.230E-02 -.170E-03 0.533E+02 0.421E+01 0.863E+01 -.556E+02 -.334E+01 -.763E+01 0.236E+01 -.932E+00 -.114E+01 0.127E-02 0.984E-03 0.260E-03 -.533E+02 0.421E+01 -.863E+01 0.556E+02 -.334E+01 0.763E+01 -.236E+01 -.932E+00 0.114E+01 -.127E-02 0.984E-03 -.260E-03 -.533E+02 -.421E+01 -.863E+01 0.556E+02 0.334E+01 0.763E+01 -.236E+01 0.932E+00 0.114E+01 -.127E-02 -.984E-03 -.260E-03 0.533E+02 -.421E+01 0.863E+01 -.556E+02 0.334E+01 -.763E+01 0.236E+01 0.932E+00 -.114E+01 0.127E-02 -.984E-03 0.260E-03 0.944E+01 -.252E-05 -.575E+02 -.969E+01 0.447E-11 0.577E+02 0.198E+00 0.000E+00 -.231E+00 0.588E-03 -.140E-06 -.437E-04 -.944E+01 0.252E-05 0.575E+02 0.969E+01 -.761E-12 -.577E+02 -.198E+00 0.000E+00 0.231E+00 -.588E-03 0.140E-06 0.437E-04 0.753E+00 -.183E-05 0.832E+02 -.691E+00 -.444E-11 -.836E+02 -.183E+00 0.000E+00 0.355E+00 0.718E-03 -.890E-07 0.694E-03 -.753E+00 0.183E-05 -.832E+02 0.691E+00 0.497E-11 0.836E+02 0.183E+00 0.000E+00 -.355E+00 -.718E-03 0.890E-07 -.694E-03 0.946E+01 -.803E+02 0.271E+02 -.954E+01 0.804E+02 -.275E+02 0.474E-01 -.126E-01 0.394E+00 0.101E-03 -.648E-03 -.325E-03 -.946E+01 -.803E+02 -.271E+02 0.954E+01 0.804E+02 0.275E+02 -.474E-01 -.126E-01 -.394E+00 -.101E-03 -.648E-03 0.325E-03 -.946E+01 0.803E+02 -.271E+02 0.954E+01 -.804E+02 0.275E+02 -.474E-01 0.126E-01 -.394E+00 -.101E-03 0.648E-03 0.325E-03 0.946E+01 0.803E+02 0.271E+02 -.954E+01 -.804E+02 -.275E+02 0.474E-01 0.126E-01 0.394E+00 0.101E-03 0.648E-03 -.325E-03 0.126E+02 -.186E+03 0.123E+03 -.232E+02 0.220E+03 -.146E+03 0.106E+02 -.341E+02 0.231E+02 -.163E-02 0.338E-02 -.251E-02 -.126E+02 -.186E+03 -.123E+03 0.232E+02 0.220E+03 0.146E+03 -.106E+02 -.341E+02 -.231E+02 0.163E-02 0.338E-02 0.251E-02 -.126E+02 0.186E+03 -.123E+03 0.232E+02 -.220E+03 0.146E+03 -.106E+02 0.341E+02 -.231E+02 0.163E-02 -.338E-02 0.251E-02 0.126E+02 0.186E+03 0.123E+03 -.232E+02 -.220E+03 -.146E+03 0.106E+02 0.341E+02 0.231E+02 -.163E-02 -.338E-02 -.251E-02 0.104E+02 0.192E+03 0.128E+03 -.197E+02 -.225E+03 -.153E+03 0.935E+01 0.336E+02 0.255E+02 -.121E-02 -.135E-02 -.118E-02 -.104E+02 0.192E+03 -.128E+03 0.197E+02 -.225E+03 0.153E+03 -.935E+01 0.336E+02 -.255E+02 0.121E-02 -.135E-02 0.118E-02 -.104E+02 -.192E+03 -.128E+03 0.197E+02 0.225E+03 0.153E+03 -.935E+01 -.336E+02 -.255E+02 0.121E-02 0.135E-02 0.118E-02 0.104E+02 -.192E+03 0.128E+03 -.197E+02 0.225E+03 -.153E+03 0.935E+01 -.336E+02 0.255E+02 -.121E-02 0.135E-02 -.118E-02 0.313E+02 0.294E+02 -.214E+03 -.431E+02 -.353E+02 0.253E+03 0.119E+02 0.593E+01 -.394E+02 -.108E-02 -.107E-02 0.143E-02 -.313E+02 0.294E+02 0.214E+03 0.431E+02 -.353E+02 -.253E+03 -.119E+02 0.593E+01 0.394E+02 0.108E-02 -.107E-02 -.143E-02 -.313E+02 -.294E+02 0.214E+03 0.431E+02 0.353E+02 -.253E+03 -.119E+02 -.593E+01 0.394E+02 0.108E-02 0.107E-02 -.143E-02 0.313E+02 -.294E+02 -.214E+03 -.431E+02 0.353E+02 0.253E+03 0.119E+02 -.593E+01 -.394E+02 -.108E-02 0.107E-02 0.143E-02 -.761E+00 -.208E+03 0.855E+02 -.746E+01 0.245E+03 -.100E+03 0.816E+01 -.365E+02 0.149E+02 -.100E-02 0.132E-02 -.493E-03 0.761E+00 -.208E+03 -.855E+02 0.746E+01 0.245E+03 0.100E+03 -.816E+01 -.365E+02 -.149E+02 0.100E-02 0.132E-02 0.493E-03 0.761E+00 0.208E+03 -.855E+02 0.746E+01 -.245E+03 0.100E+03 -.816E+01 0.365E+02 -.149E+02 0.100E-02 -.132E-02 0.493E-03 -.761E+00 0.208E+03 0.855E+02 -.746E+01 -.245E+03 -.100E+03 0.816E+01 0.365E+02 0.149E+02 -.100E-02 -.132E-02 -.493E-03 0.575E+01 0.197E+03 0.101E+03 -.153E+02 -.231E+03 -.117E+03 0.957E+01 0.343E+02 0.165E+02 -.116E-02 -.238E-02 -.871E-03 -.575E+01 0.197E+03 -.101E+03 0.153E+02 -.231E+03 0.117E+03 -.957E+01 0.343E+02 -.165E+02 0.116E-02 -.238E-02 0.871E-03 -.575E+01 -.197E+03 -.101E+03 0.153E+02 0.231E+03 0.117E+03 -.957E+01 -.343E+02 -.165E+02 0.116E-02 0.238E-02 0.871E-03 0.575E+01 -.197E+03 0.101E+03 -.153E+02 0.231E+03 -.117E+03 0.957E+01 -.343E+02 0.165E+02 -.116E-02 0.238E-02 -.871E-03 0.179E+02 -.171E+02 -.218E+03 -.293E+02 0.215E+02 0.256E+03 0.114E+02 -.440E+01 -.371E+02 -.136E-02 0.150E-02 0.212E-02 -.179E+02 -.171E+02 0.218E+03 0.293E+02 0.215E+02 -.256E+03 -.114E+02 -.440E+01 0.371E+02 0.136E-02 0.150E-02 -.212E-02 -.179E+02 0.171E+02 0.218E+03 0.293E+02 -.215E+02 -.256E+03 -.114E+02 0.440E+01 0.371E+02 0.136E-02 -.150E-02 -.212E-02 0.179E+02 0.171E+02 -.218E+03 -.293E+02 -.215E+02 0.256E+03 0.114E+02 0.440E+01 -.371E+02 -.136E-02 -.150E-02 0.212E-02 -.250E+03 -.464E+02 -.107E+02 0.290E+03 0.524E+02 0.143E+02 -.404E+02 -.591E+01 -.366E+01 0.149E-02 -.852E-03 0.238E-03 0.250E+03 -.464E+02 0.107E+02 -.290E+03 0.524E+02 -.143E+02 0.404E+02 -.591E+01 0.366E+01 -.149E-02 -.853E-03 -.238E-03 0.250E+03 0.464E+02 0.107E+02 -.290E+03 -.524E+02 -.143E+02 0.404E+02 0.591E+01 0.366E+01 -.149E-02 0.852E-03 -.238E-03 -.250E+03 0.464E+02 -.107E+02 0.290E+03 -.524E+02 0.143E+02 -.404E+02 0.591E+01 -.366E+01 0.149E-02 0.853E-03 0.238E-03 -.282E+03 0.186E+02 -.669E+01 0.329E+03 -.193E+02 0.853E+01 -.469E+02 0.649E+00 -.187E+01 0.247E-02 0.557E-03 0.182E-03 0.282E+03 0.186E+02 0.669E+01 -.329E+03 -.193E+02 -.853E+01 0.469E+02 0.649E+00 0.187E+01 -.247E-02 0.557E-03 -.182E-03 0.282E+03 -.186E+02 0.669E+01 -.329E+03 0.193E+02 -.853E+01 0.469E+02 -.649E+00 0.187E+01 -.247E-02 -.557E-03 -.182E-03 -.282E+03 -.186E+02 -.669E+01 0.329E+03 0.193E+02 0.853E+01 -.469E+02 -.649E+00 -.187E+01 0.247E-02 -.557E-03 0.182E-03 -.207E+02 0.872E-05 -.102E+03 0.752E+01 0.869E-11 0.651E+02 0.134E+02 0.000E+00 0.371E+02 -.101E-02 -.932E-07 -.821E-03 0.207E+02 -.872E-05 0.102E+03 -.752E+01 -.292E-11 -.651E+02 -.134E+02 0.000E+00 -.371E+02 0.101E-02 0.932E-07 0.821E-03 0.222E+02 0.765E-06 -.782E+02 -.273E+02 0.429E-11 0.425E+02 0.557E+01 0.000E+00 0.354E+02 0.350E-03 -.466E-07 -.130E-02 -.222E+02 -.765E-06 0.782E+02 0.273E+02 -.612E-11 -.425E+02 -.557E+01 0.000E+00 -.354E+02 -.350E-03 0.466E-07 0.130E-02 0.226E+02 0.554E+02 0.451E+01 -.257E+02 -.219E+02 -.135E+02 0.331E+01 -.333E+02 0.911E+01 0.105E-02 0.861E-03 0.507E-03 -.226E+02 0.554E+02 -.451E+01 0.257E+02 -.219E+02 0.135E+02 -.331E+01 -.333E+02 -.911E+01 -.105E-02 0.861E-03 -.507E-03 -.226E+02 -.554E+02 -.451E+01 0.257E+02 0.219E+02 0.135E+02 -.331E+01 0.333E+02 -.911E+01 -.105E-02 -.861E-03 -.507E-03 0.226E+02 -.554E+02 0.451E+01 -.257E+02 0.219E+02 -.135E+02 0.331E+01 0.333E+02 0.911E+01 0.105E-02 -.861E-03 0.507E-03 -.114E+02 -.890E+02 0.974E+02 -.601E+01 0.610E+02 -.122E+03 0.177E+02 0.282E+02 0.242E+02 -.520E-03 -.262E-03 -.436E-03 0.114E+02 -.890E+02 -.974E+02 0.601E+01 0.610E+02 0.122E+03 -.177E+02 0.282E+02 -.242E+02 0.520E-03 -.262E-03 0.436E-03 0.114E+02 0.890E+02 -.974E+02 0.601E+01 -.610E+02 0.122E+03 -.177E+02 -.282E+02 -.242E+02 0.520E-03 0.262E-03 0.436E-03 -.114E+02 0.890E+02 0.974E+02 -.601E+01 -.610E+02 -.122E+03 0.177E+02 -.282E+02 0.242E+02 -.520E-03 0.262E-03 -.436E-03 -.232E+02 0.674E+02 0.111E+03 0.156E+02 -.330E+02 -.133E+03 0.767E+01 -.342E+02 0.218E+02 -.473E-03 0.112E-02 -.253E-03 0.232E+02 0.674E+02 -.111E+03 -.156E+02 -.330E+02 0.133E+03 -.767E+01 -.342E+02 -.218E+02 0.473E-03 0.112E-02 0.253E-03 0.232E+02 -.674E+02 -.111E+03 -.156E+02 0.330E+02 0.133E+03 -.767E+01 0.342E+02 -.218E+02 0.473E-03 -.112E-02 0.253E-03 -.232E+02 -.674E+02 0.111E+03 0.156E+02 0.330E+02 -.133E+03 0.767E+01 0.342E+02 0.218E+02 -.473E-03 -.112E-02 -.253E-03 -.196E+02 0.463E+02 -.346E+02 0.414E+02 -.262E+02 0.499E+02 -.217E+02 -.203E+02 -.153E+02 0.373E-03 -.344E-03 0.665E-03 0.196E+02 0.463E+02 0.346E+02 -.414E+02 -.262E+02 -.499E+02 0.217E+02 -.203E+02 0.153E+02 -.374E-03 -.344E-03 -.665E-03 0.196E+02 -.463E+02 0.346E+02 -.414E+02 0.262E+02 -.499E+02 0.217E+02 0.203E+02 0.153E+02 -.373E-03 0.344E-03 -.665E-03 -.196E+02 -.463E+02 -.346E+02 0.414E+02 0.262E+02 0.499E+02 -.217E+02 0.203E+02 -.153E+02 0.374E-03 0.344E-03 0.665E-03 0.809E+01 -.548E-05 -.517E+02 -.370E+02 -.339E-11 0.302E+02 0.291E+02 0.000E+00 0.215E+02 -.174E-03 0.825E-08 0.345E-03 -.809E+01 0.548E-05 0.517E+02 0.370E+02 0.272E-11 -.302E+02 -.291E+02 0.000E+00 -.215E+02 0.174E-03 -.825E-08 -.345E-03 -.778E+02 0.248E-05 -.400E+02 0.860E+02 0.643E-12 0.416E+02 -.789E+01 0.169E-20 -.168E+01 -.911E-04 -.146E-07 -.469E-04 0.778E+02 -.248E-05 0.400E+02 -.860E+02 -.690E-13 -.416E+02 0.789E+01 -.169E-20 0.168E+01 0.911E-04 0.147E-07 0.469E-04 0.320E+02 0.213E-05 -.887E+02 -.363E+02 0.112E-11 0.962E+02 0.420E+01 0.000E+00 -.733E+01 0.838E-05 -.129E-07 -.170E-03 -.320E+02 -.213E-05 0.887E+02 0.363E+02 -.515E-12 -.962E+02 -.420E+01 0.000E+00 0.733E+01 -.838E-05 0.129E-07 0.170E-03 -.508E+02 0.198E-05 -.271E+02 0.569E+02 0.106E-12 0.292E+02 -.633E+01 0.000E+00 -.178E+01 -.309E-03 0.422E-08 -.974E-04 0.508E+02 -.198E-05 0.271E+02 -.569E+02 -.390E-12 -.292E+02 0.633E+01 0.000E+00 0.178E+01 0.309E-03 -.422E-08 0.974E-04 0.497E+02 0.595E-06 -.849E+02 -.548E+02 0.664E-12 0.922E+02 0.491E+01 0.000E+00 -.698E+01 0.854E-04 0.149E-08 -.879E-04 -.497E+02 -.595E-06 0.849E+02 0.548E+02 -.103E-11 -.922E+02 -.491E+01 0.000E+00 0.698E+01 -.854E-04 -.149E-08 0.879E-04 -.387E+02 0.301E+02 -.450E+02 0.431E+02 -.323E+02 0.497E+02 -.465E+01 0.212E+01 -.479E+01 -.898E-05 0.123E-03 -.406E-04 0.387E+02 0.301E+02 0.450E+02 -.431E+02 -.323E+02 -.497E+02 0.465E+01 0.212E+01 0.479E+01 0.898E-05 0.123E-03 0.406E-04 0.387E+02 -.301E+02 0.450E+02 -.431E+02 0.323E+02 -.497E+02 0.465E+01 -.212E+01 0.479E+01 0.898E-05 -.123E-03 0.406E-04 -.387E+02 -.301E+02 -.450E+02 0.431E+02 0.323E+02 0.497E+02 -.465E+01 -.212E+01 -.479E+01 -.898E-05 -.123E-03 -.406E-04 0.452E+02 0.652E+02 0.206E+02 -.500E+02 -.714E+02 -.225E+02 0.481E+01 0.609E+01 0.189E+01 0.329E-04 0.105E-03 0.136E-04 -.452E+02 0.652E+02 -.206E+02 0.500E+02 -.714E+02 0.225E+02 -.481E+01 0.609E+01 -.189E+01 -.330E-04 0.105E-03 -.137E-04 -.452E+02 -.652E+02 -.206E+02 0.500E+02 0.714E+02 0.225E+02 -.481E+01 -.609E+01 -.189E+01 -.329E-04 -.105E-03 -.136E-04 0.452E+02 -.652E+02 0.206E+02 -.500E+02 0.714E+02 -.225E+02 0.481E+01 -.609E+01 0.189E+01 0.330E-04 -.105E-03 0.137E-04 -.713E+02 -.322E+02 0.142E+02 0.789E+02 0.334E+02 -.147E+02 -.748E+01 -.135E+01 0.443E+00 -.111E-03 -.769E-04 -.526E-04 0.713E+02 -.322E+02 -.142E+02 -.789E+02 0.334E+02 0.147E+02 0.748E+01 -.135E+01 -.443E+00 0.111E-03 -.769E-04 0.526E-04 0.713E+02 0.322E+02 -.142E+02 -.789E+02 -.334E+02 0.147E+02 0.748E+01 0.135E+01 -.443E+00 0.111E-03 0.769E-04 0.526E-04 -.713E+02 0.322E+02 0.142E+02 0.789E+02 -.334E+02 -.147E+02 -.748E+01 0.135E+01 0.443E+00 -.111E-03 0.769E-04 -.526E-04 0.222E+02 -.591E+02 -.144E+02 -.258E+02 0.650E+02 0.192E+02 0.349E+01 -.598E+01 -.446E+01 -.712E-04 -.131E-03 -.439E-04 -.222E+02 -.591E+02 0.144E+02 0.258E+02 0.650E+02 -.192E+02 -.349E+01 -.598E+01 0.446E+01 0.712E-04 -.131E-03 0.439E-04 -.222E+02 0.591E+02 0.144E+02 0.258E+02 -.650E+02 -.192E+02 -.349E+01 0.598E+01 0.446E+01 0.712E-04 0.131E-03 0.439E-04 0.222E+02 0.591E+02 -.144E+02 -.258E+02 -.650E+02 0.192E+02 0.349E+01 0.598E+01 -.446E+01 -.712E-04 0.131E-03 -.439E-04 -.698E+02 0.449E+02 0.166E+02 0.769E+02 -.486E+02 -.168E+02 -.713E+01 0.371E+01 0.245E+00 0.130E-03 0.496E-04 0.631E-05 0.698E+02 0.449E+02 -.166E+02 -.769E+02 -.486E+02 0.168E+02 0.713E+01 0.371E+01 -.245E+00 -.130E-03 0.496E-04 -.631E-05 0.698E+02 -.449E+02 -.166E+02 -.769E+02 0.486E+02 0.168E+02 0.713E+01 -.371E+01 -.245E+00 -.130E-03 -.496E-04 -.631E-05 -.698E+02 -.449E+02 0.166E+02 0.769E+02 0.486E+02 -.168E+02 -.713E+01 -.371E+01 0.245E+00 0.130E-03 -.496E-04 0.631E-05 0.443E+02 0.503E+02 -.593E+01 -.497E+02 -.549E+02 0.100E+02 0.546E+01 0.485E+01 -.382E+01 -.118E-03 0.573E-04 0.114E-03 -.443E+02 0.503E+02 0.593E+01 0.497E+02 -.549E+02 -.100E+02 -.546E+01 0.485E+01 0.382E+01 0.119E-03 0.572E-04 -.114E-03 -.443E+02 -.503E+02 0.593E+01 0.497E+02 0.549E+02 -.100E+02 -.546E+01 -.485E+01 0.382E+01 0.118E-03 -.573E-04 -.114E-03 0.443E+02 -.503E+02 -.593E+01 -.497E+02 0.549E+02 0.100E+02 0.546E+01 -.485E+01 -.382E+01 -.119E-03 -.572E-04 0.114E-03 -.219E+01 0.817E+02 0.448E+00 0.282E+01 -.893E+02 -.143E+01 -.611E+00 0.764E+01 0.104E+01 0.267E-04 0.139E-03 0.585E-04 0.219E+01 0.817E+02 -.448E+00 -.282E+01 -.893E+02 0.143E+01 0.611E+00 0.764E+01 -.104E+01 -.267E-04 0.139E-03 -.585E-04 0.219E+01 -.817E+02 -.448E+00 -.282E+01 0.893E+02 0.143E+01 0.611E+00 -.764E+01 -.104E+01 -.267E-04 -.139E-03 -.585E-04 -.219E+01 -.817E+02 0.448E+00 0.282E+01 0.893E+02 -.143E+01 -.611E+00 -.764E+01 0.104E+01 0.267E-04 -.139E-03 0.585E-04 0.451E+02 -.138E+02 0.224E+02 -.522E+02 0.161E+02 -.263E+02 0.682E+01 -.227E+01 0.385E+01 -.112E-03 0.673E-04 0.105E-03 -.451E+02 -.138E+02 -.224E+02 0.522E+02 0.161E+02 0.263E+02 -.682E+01 -.227E+01 -.385E+01 0.112E-03 0.673E-04 -.105E-03 -.451E+02 0.138E+02 -.224E+02 0.522E+02 -.161E+02 0.263E+02 -.682E+01 0.227E+01 -.385E+01 0.112E-03 -.673E-04 -.105E-03 0.451E+02 0.138E+02 0.224E+02 -.522E+02 -.161E+02 -.263E+02 0.682E+01 0.227E+01 0.385E+01 -.112E-03 -.673E-04 0.105E-03 -.634E+02 -.267E-05 0.172E+02 0.708E+02 -.589E-12 -.200E+02 -.723E+01 -.169E-20 0.255E+01 0.170E-03 0.828E-08 -.391E-04 0.634E+02 0.267E-05 -.172E+02 -.708E+02 0.483E-12 0.200E+02 0.723E+01 0.169E-20 -.255E+01 -.170E-03 -.828E-08 0.391E-04 0.356E+01 0.180E-06 -.803E+02 -.348E+01 -.401E-12 0.887E+02 -.234E+00 0.000E+00 -.818E+01 -.588E-04 0.128E-07 0.156E-03 -.356E+01 -.180E-06 0.803E+02 0.348E+01 0.959E-12 -.887E+02 0.234E+00 0.000E+00 0.818E+01 0.588E-04 -.128E-07 -.156E-03 ----------------------------------------------------------------------------------------------- -.206E-09 -.857E-10 -.772E-10 0.225E-12 -.177E-12 -.142E-12 0.231E-13 0.711E-14 -.124E-13 0.479E-11 -.861E-11 -.197E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24217 0.00000 4.02120 0.117914 -0.000000 0.023316 5.58106 0.00000 5.51010 -0.117914 -0.000000 -0.023316 3.07046 0.00000 8.89059 0.023131 -0.000000 -0.036245 15.75276 0.00000 0.64071 -0.023131 -0.000000 0.036245 22.75557 4.98381 8.09181 -0.005779 0.003803 -0.056080 15.65499 4.98381 1.52214 0.005779 0.003803 0.056080 5.86132 3.14578 1.48082 0.005779 -0.003803 0.056080 12.96190 3.14578 8.05049 -0.005779 -0.003803 -0.056080 9.41161 0.00000 4.76565 -0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51478 4.06480 4.74499 -0.000000 -0.000000 0.000000 14.30845 4.06480 4.78631 -0.000000 -0.000000 0.000000 19.39802 4.03888 2.42329 -0.042033 -0.045755 0.026145 19.01253 4.03888 7.19065 0.042033 -0.045755 -0.026145 9.21887 4.09071 7.14933 0.042033 0.045755 -0.026145 9.60436 4.09071 2.38197 -0.042033 0.045755 0.026145 21.09491 5.38852 4.97309 -0.221639 -0.383808 0.042717 17.31565 5.38852 4.64085 0.221639 -0.383808 -0.042717 7.52198 2.74107 4.59953 0.221639 0.383808 -0.042717 11.30124 2.74107 4.93177 -0.221639 0.383808 0.042717 16.89848 2.72282 9.39627 0.181871 -0.068804 -0.152316 21.51207 2.72282 0.21767 -0.181871 -0.068804 0.152316 11.71841 5.40677 0.17635 -0.181871 0.068804 0.152316 7.10482 5.40677 9.35495 0.181871 0.068804 -0.152316 3.94092 0.00000 2.60779 -0.043447 -0.000000 0.019290 14.88230 0.00000 6.92351 0.043447 -0.000000 -0.019290 2.24013 0.00000 5.88450 -0.125287 -0.000000 -0.105107 16.58309 0.00000 3.64680 0.125287 -0.000000 0.105107 22.98078 6.34281 1.38608 -0.055149 0.042485 0.021677 15.42977 6.34281 8.22786 0.055149 0.042485 -0.021677 5.63611 1.78678 8.18654 0.055149 -0.042485 -0.021677 13.18712 1.78678 1.34476 -0.055149 -0.042485 0.021677 20.29529 3.77804 8.74173 -0.047501 0.117382 -0.107666 18.11527 3.77804 0.87221 0.047501 0.117382 0.107666 8.32160 4.35155 0.83089 0.047501 -0.117382 0.107666 10.50162 4.35155 8.70041 -0.047501 -0.117382 -0.107666 20.67641 4.36576 4.00134 0.030709 0.079488 0.015358 17.73415 4.36576 5.61260 -0.030709 0.079488 -0.015358 7.94048 3.76383 5.57128 -0.030709 -0.079488 -0.015358 10.88274 3.76383 3.96002 0.030709 -0.079488 0.015358 20.54994 5.08644 6.31746 -0.032770 0.065329 0.097564 17.86062 5.08644 3.29648 0.032770 0.065329 -0.097564 8.06695 3.04316 3.25516 0.032770 -0.065329 -0.097564 10.75627 3.04316 6.27614 -0.032770 -0.065329 0.097564 20.66405 6.74107 4.54837 -0.141521 0.394148 -0.148873 17.74651 6.74107 5.06557 0.141521 0.394148 0.148873 7.95284 1.38853 5.02425 0.141521 -0.394148 0.148873 10.87038 1.38853 4.50705 -0.141521 -0.394148 -0.148873 20.25463 1.39621 9.19238 -0.053532 -0.167296 -0.038636 18.15592 1.39621 0.42156 0.053532 -0.167296 0.038636 8.36226 6.73338 0.38024 0.053532 0.167296 0.038636 10.46097 6.73338 9.15106 -0.053532 0.167296 -0.038636 20.97147 2.99011 1.58918 -0.000932 -0.049661 0.141806 17.43909 2.99011 8.02476 0.000932 -0.049661 -0.141806 7.64542 5.13948 7.98344 0.000932 0.049661 -0.141806 11.17780 5.13948 1.54786 -0.000932 0.049661 0.141806 22.57663 5.42477 5.06865 0.430051 0.056730 0.023430 15.83393 5.42477 4.54529 -0.430051 0.056730 -0.023430 6.04026 2.70483 4.50397 -0.430051 -0.056730 -0.023430 12.78296 2.70483 5.02733 0.430051 -0.056730 0.023430 3.38943 2.69914 0.18373 0.481677 -0.048477 0.004136 15.43380 2.69914 9.34757 -0.481677 -0.048477 -0.004136 25.22746 5.43045 9.38889 -0.481677 0.048477 -0.004136 13.18309 5.43045 0.22505 0.481677 0.048477 0.004136 0.60951 0.00000 2.03801 0.219053 -0.000000 0.342657 18.21371 0.00000 7.49329 -0.219053 -0.000000 -0.342657 9.68926 0.00000 6.88950 0.417275 -0.000000 -0.352594 9.13396 0.00000 2.64180 -0.417275 -0.000000 0.352594 3.65319 2.79821 6.19345 0.232745 0.245192 0.092027 15.17003 2.79821 3.33785 -0.232745 0.245192 -0.092027 24.96370 5.33138 3.37917 -0.232745 -0.245192 -0.092027 13.44686 5.33138 6.23477 0.232745 -0.245192 0.092027 19.96412 5.77552 1.47727 0.203022 0.085050 0.057658 18.44643 5.77552 8.13667 -0.203022 0.085050 -0.057658 8.65277 2.35407 8.09535 -0.203022 -0.085050 -0.057658 10.17046 2.35407 1.43595 0.203022 -0.085050 0.057658 19.49719 2.21770 6.24230 0.061954 0.258539 0.036041 18.91336 2.21770 3.37164 -0.061954 0.258539 -0.036041 9.11970 5.91189 3.33032 -0.061954 -0.258539 -0.036041 9.70353 5.91189 6.20098 0.061954 -0.258539 0.036041 3.59356 3.03630 3.24580 0.092456 -0.156227 -0.017223 15.22966 3.03630 6.28551 -0.092456 -0.156227 0.017223 25.02333 5.09329 6.32683 -0.092456 0.156227 0.017223 13.38723 5.09329 3.28712 0.092456 0.156227 -0.017223 11.99337 0.00000 7.98358 0.230038 -0.000000 0.050444 6.82985 0.00000 1.54772 -0.230038 -0.000000 -0.050444 1.56784 0.00000 2.26637 0.257593 -0.000000 -0.122320 17.25539 0.00000 7.26493 -0.257593 -0.000000 0.122320 0.14008 0.00000 2.88857 -0.151551 -0.000000 0.190486 18.68314 0.00000 6.64273 0.151551 -0.000000 -0.190486 10.66201 0.00000 7.20295 -0.209421 -0.000000 0.256940 8.16121 0.00000 2.32835 0.209421 -0.000000 -0.256940 9.14408 0.00000 7.68746 -0.177210 -0.000000 0.241341 9.67915 0.00000 1.84385 0.177210 -0.000000 -0.241341 4.31559 2.46673 6.87866 -0.166949 -0.004973 -0.128646 14.50764 2.46673 2.65264 0.166949 -0.004973 0.128646 24.30130 5.66286 2.69396 0.166949 0.004973 0.128646 14.10925 5.66286 6.91998 -0.166949 0.004973 -0.128646 3.07402 2.03661 5.97185 0.015324 -0.166340 -0.013291 15.74920 2.03661 3.55945 -0.015324 -0.166340 0.013291 25.54287 6.09299 3.60077 -0.015324 0.166340 0.013291 12.86769 6.09299 6.01317 0.015324 0.166340 -0.013291 20.93658 5.97210 1.44035 0.074204 -0.178655 -0.036806 17.47397 5.97210 8.17359 -0.074204 -0.178655 0.036806 7.68031 2.15750 8.13227 -0.074204 0.178655 0.036806 11.14292 2.15750 1.39903 0.074204 0.178655 -0.036806 19.57773 6.49836 2.00178 -0.181586 -0.149073 0.410111 18.83283 6.49836 7.61216 0.181586 -0.149073 -0.410111 9.03916 1.63124 7.57084 0.181586 0.149073 -0.410111 9.78406 1.63124 1.96046 -0.181586 0.149073 0.410111 20.36037 1.74923 6.23123 -0.038431 -0.023080 0.027003 18.05018 1.74923 3.38271 0.038431 -0.023080 -0.027003 8.25652 6.38036 3.34139 0.038431 0.023080 -0.027003 10.56671 6.38036 6.18991 -0.038431 0.023080 0.027003 18.87617 1.61565 6.69122 -0.006540 0.218282 0.302470 19.53439 1.61565 2.92272 0.006540 0.218282 -0.302470 9.74072 6.51394 2.88140 0.006540 -0.218282 -0.302470 9.08250 6.51394 6.64990 -0.006540 -0.218282 0.302470 3.66298 2.05866 3.10563 0.052530 0.064235 0.072773 15.16024 2.05866 6.42567 -0.052530 0.064235 -0.072773 24.95391 6.07093 6.46699 -0.052530 -0.064235 -0.072773 13.45665 6.07093 3.14695 0.052530 -0.064235 0.072773 22.35734 3.29657 2.86138 -0.218263 0.045442 -0.111946 16.05321 3.29657 6.75256 0.218263 0.045442 0.111946 6.25955 4.83303 6.71124 0.218263 -0.045442 0.111946 12.56368 4.83303 2.82006 -0.218263 -0.045442 -0.111946 12.93321 0.00000 7.67476 0.132897 -0.000000 -0.274334 5.89001 0.00000 1.85654 -0.132897 -0.000000 0.274334 12.03953 0.00000 8.96241 -0.162558 -0.000000 0.180060 6.78369 0.00000 0.56889 0.162558 -0.000000 -0.180060 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.1057504746 eV energy without entropy= -687.1057504746 energy(sigma->0) = -687.10575047 d Force = 0.3915082E-04[-0.107E-03, 0.186E-03] d Energy = 0.1681579E-03-0.129E-03 d Force = 0.2044336E+01[ 0.204E+01, 0.205E+01] d Ewald = 0.1738842E+01 0.305E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1007120E+00 (-0.6560218E+00) number of electron 560.0000002 magnetization augmentation part 35.2468970 magnetization free energy = -0.675030320272E+03 energy without entropy= -0.675030320272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1087753E-01 (-0.1524374E-01) number of electron 560.0000002 magnetization augmentation part 35.2298094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0216 1.0216 free energy = -0.675041197800E+03 energy without entropy= -0.675041197800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1499059E-02 (-0.3671001E-03) number of electron 560.0000002 magnetization augmentation part 35.2266054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 1.0156 1.8273 free energy = -0.675039698740E+03 energy without entropy= -0.675039698740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2571615E-03 (-0.2324310E-03) number of electron 560.0000002 magnetization augmentation part 35.2286320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 2.0993 1.0410 1.0410 free energy = -0.675039441579E+03 energy without entropy= -0.675039441579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1750564E-04 (-0.3951350E-04) number of electron 560.0000002 magnetization augmentation part 35.2295459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3447 2.3001 1.1078 1.1078 0.8634 free energy = -0.675039424073E+03 energy without entropy= -0.675039424073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.8848729E-06 (-0.6291613E-05) number of electron 560.0000002 magnetization augmentation part 35.2295459 magnetization free energy = -0.675039423188E+03 energy without entropy= -0.675039423188E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2347 2 -35.2347 3 -34.9021 4 -34.9021 5 -34.8772 6 -34.8772 7 -34.8772 8 -34.8772 9 -39.2299 10 -39.1771 11 -38.8712 12 -38.8712 13 -38.6578 14 -38.6578 15 -38.6578 16 -38.6578 17 -94.8473 18 -94.8473 19 -94.8473 20 -94.8473 21 -94.5814 22 -94.5813 23 -94.5814 24 -94.5813 25 -93.8197 26 -93.8197 27 -93.5616 28 -93.5616 29 -93.2387 30 -93.2387 31 -93.2387 32 -93.2387 33 -74.1436 34 -74.1436 35 -74.1436 36 -74.1436 37 -74.3041 38 -74.3041 39 -74.3041 40 -74.3041 41 -74.3636 42 -74.3636 43 -74.3636 44 -74.3636 45 -74.4966 46 -74.4966 47 -74.4966 48 -74.4966 49 -74.2728 50 -74.2728 51 -74.2728 52 -74.2728 53 -74.2839 54 -74.2839 55 -74.2839 56 -74.2839 57 -74.4553 58 -74.4553 59 -74.4553 60 -74.4553 61 -73.9349 62 -73.9349 63 -73.9349 64 -73.9349 65 -76.4237 66 -76.4237 67 -75.8177 68 -75.8177 69 -75.0723 70 -75.0723 71 -75.0723 72 -75.0723 73 -74.7051 74 -74.7051 75 -74.7051 76 -74.7051 77 -75.0581 78 -75.0581 79 -75.0581 80 -75.0581 81 -75.0730 82 -75.0730 83 -75.0730 84 -75.0730 85 -75.4197 86 -75.4197 87 -39.6342 88 -39.6342 89 -40.5258 90 -40.5258 91 -38.4069 92 -38.4069 93 -40.2363 94 -40.2363 95 -38.1759 96 -38.1760 97 -38.1759 98 -38.1760 99 -38.7276 100 -38.7276 101 -38.7276 102 -38.7276 103 -38.0419 104 -38.0420 105 -38.0419 106 -38.0420 107 -38.7680 108 -38.7681 109 -38.7680 110 -38.7681 111 -38.7229 112 -38.7229 113 -38.7229 114 -38.7229 115 -39.1038 116 -39.1038 117 -39.1038 118 -39.1038 119 -38.5571 120 -38.5571 121 -38.5571 122 -38.5571 123 -38.4047 124 -38.4048 125 -38.4047 126 -38.4048 127 -38.8317 128 -38.8317 129 -38.9932 130 -38.9932 E-fermi : -0.1177 XC(G=0): -8.6010 alpha+bet : -7.8238 Fermi energy: -0.1176778039 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9600 2.00000 2 -27.9600 2.00000 3 -27.6452 2.00000 4 -27.6450 2.00000 5 -27.6141 2.00000 6 -27.6138 2.00000 7 -27.6069 2.00000 8 -27.6069 2.00000 9 -23.3822 2.00000 10 -23.3716 2.00000 11 -23.3183 2.00000 12 -23.3149 2.00000 13 -23.1080 2.00000 14 -23.1004 2.00000 15 -23.0489 2.00000 16 -23.0428 2.00000 17 -21.2249 2.00000 18 -21.2129 2.00000 19 -20.7075 2.00000 20 -20.6930 2.00000 21 -19.9608 2.00000 22 -19.9582 2.00000 23 -19.8908 2.00000 24 -19.8491 2.00000 25 -19.8424 2.00000 26 -19.8265 2.00000 27 -19.8251 2.00000 28 -19.7820 2.00000 29 -19.7423 2.00000 30 -19.7388 2.00000 31 -19.6732 2.00000 32 -19.6727 2.00000 33 -19.6185 2.00000 34 -19.6136 2.00000 35 -19.5387 2.00000 36 -19.4812 2.00000 37 -19.4485 2.00000 38 -19.3895 2.00000 39 -19.2075 2.00000 40 -19.1465 2.00000 41 -19.1271 2.00000 42 -19.0887 2.00000 43 -19.0837 2.00000 44 -19.0733 2.00000 45 -19.0680 2.00000 46 -19.0673 2.00000 47 -19.0264 2.00000 48 -19.0242 2.00000 49 -19.0210 2.00000 50 -19.0080 2.00000 51 -18.9457 2.00000 52 -18.8779 2.00000 53 -18.8708 2.00000 54 -18.8626 2.00000 55 -18.8455 2.00000 56 -18.8053 2.00000 57 -18.7991 2.00000 58 -18.7979 2.00000 59 -18.7583 2.00000 60 -18.7526 2.00000 61 -18.7061 2.00000 62 -18.7008 2.00000 63 -13.4314 2.00000 64 -13.4303 2.00000 65 -13.1339 2.00000 66 -13.1330 2.00000 67 -12.9806 2.00000 68 -12.9778 2.00000 69 -12.8485 2.00000 70 -12.8474 2.00000 71 -11.4864 2.00000 72 -11.4860 2.00000 73 -11.4622 2.00000 74 -11.4595 2.00000 75 -11.4414 2.00000 76 -11.4414 2.00000 77 -11.2132 2.00000 78 -11.2110 2.00000 79 -11.1828 2.00000 80 -11.1815 2.00000 81 -11.1722 2.00000 82 -11.1655 2.00000 83 -11.1643 2.00000 84 -11.1541 2.00000 85 -11.1481 2.00000 86 -11.1458 2.00000 87 -11.1201 2.00000 88 -11.1158 2.00000 89 -11.1117 2.00000 90 -11.1081 2.00000 91 -11.1069 2.00000 92 -11.1012 2.00000 93 -11.0835 2.00000 94 -11.0829 2.00000 95 -9.4079 2.00000 96 -9.1993 2.00000 97 -9.1753 2.00000 98 -9.0793 2.00000 99 -9.0650 2.00000 100 -8.9820 2.00000 101 -8.9576 2.00000 102 -8.7322 2.00000 103 -8.7113 2.00000 104 -8.6501 2.00000 105 -8.5937 2.00000 106 -8.5414 2.00000 107 -7.9320 2.00000 108 -7.8764 2.00000 109 -7.8672 2.00000 110 -7.8428 2.00000 111 -7.6983 2.00000 112 -7.6730 2.00000 113 -7.6474 2.00000 114 -7.5859 2.00000 115 -7.5701 2.00000 116 -7.5520 2.00000 117 -7.5444 2.00000 118 -7.5395 2.00000 119 -7.5091 2.00000 120 -7.4374 2.00000 121 -7.4008 2.00000 122 -7.3597 2.00000 123 -7.2966 2.00000 124 -7.2225 2.00000 125 -7.0335 2.00000 126 -6.9693 2.00000 127 -6.9044 2.00000 128 -6.8992 2.00000 129 -6.7293 2.00000 130 -6.7239 2.00000 131 -6.6291 2.00000 132 -6.6123 2.00000 133 -6.5523 2.00000 134 -6.5466 2.00000 135 -6.5334 2.00000 136 -6.3971 2.00000 137 -6.3275 2.00000 138 -6.2974 2.00000 139 -6.2464 2.00000 140 -6.1969 2.00000 141 -6.1542 2.00000 142 -6.1217 2.00000 143 -6.0686 2.00000 144 -6.0652 2.00000 145 -5.9170 2.00000 146 -5.9054 2.00000 147 -5.8691 2.00000 148 -5.8673 2.00000 149 -5.8502 2.00000 150 -5.7394 2.00000 151 -5.6958 2.00000 152 -5.6335 2.00000 153 -5.3122 2.00000 154 -5.2854 2.00000 155 -4.9991 2.00000 156 -4.9157 2.00000 157 -4.9005 2.00000 158 -4.7022 2.00000 159 -4.6828 2.00000 160 -4.6393 2.00000 161 -4.6101 2.00000 162 -4.4829 2.00000 163 -4.4598 2.00000 164 -4.4367 2.00000 165 -4.2896 2.00000 166 -4.2859 2.00000 167 -4.2473 2.00000 168 -4.1188 2.00000 169 -4.0890 2.00000 170 -3.9425 2.00000 171 -3.6865 2.00000 172 -3.6804 2.00000 173 -3.5632 2.00000 174 -3.5617 2.00000 175 -3.5284 2.00000 176 -3.4520 2.00000 177 -3.4086 2.00000 178 -3.3663 2.00000 179 -3.3109 2.00000 180 -3.3081 2.00000 181 -3.2440 2.00000 182 -3.2413 2.00000 183 -3.2248 2.00000 184 -3.1841 2.00000 185 -3.1494 2.00000 186 -3.1134 2.00000 187 -3.1041 2.00000 188 -3.1028 2.00000 189 -3.0573 2.00000 190 -3.0285 2.00000 191 -2.9523 2.00000 192 -2.9502 2.00000 193 -2.9463 2.00000 194 -2.9405 2.00000 195 -2.8651 2.00000 196 -2.8421 2.00000 197 -2.8063 2.00000 198 -2.8008 2.00000 199 -2.7623 2.00000 200 -2.7380 2.00000 201 -2.7001 2.00000 202 -2.6670 2.00000 203 -2.6241 2.00000 204 -2.5997 2.00000 205 -2.5395 2.00000 206 -2.5259 2.00000 207 -2.5133 2.00000 208 -2.5066 2.00000 209 -2.4601 2.00000 210 -2.4438 2.00000 211 -2.3797 2.00000 212 -2.3790 2.00000 213 -2.3473 2.00000 214 -2.3228 2.00000 215 -2.3012 2.00000 216 -2.2859 2.00000 217 -2.2528 2.00000 218 -2.2221 2.00000 219 -2.1968 2.00000 220 -2.1809 2.00000 221 -2.1625 2.00000 222 -2.1488 2.00000 223 -2.1485 2.00000 224 -2.0814 2.00000 225 -1.8359 2.00000 226 -1.8291 2.00000 227 -1.8271 2.00000 228 -1.7858 2.00000 229 -1.7155 2.00000 230 -1.6812 2.00000 231 -1.6077 2.00000 232 -1.6020 2.00000 233 -1.5986 2.00000 234 -1.5435 2.00000 235 -1.4942 2.00000 236 -1.4495 2.00000 237 -1.4483 2.00000 238 -1.4423 2.00000 239 -1.4251 2.00000 240 -1.3892 2.00000 241 -1.3769 2.00000 242 -1.3466 2.00000 243 -1.3015 2.00000 244 -1.2862 2.00000 245 -1.1953 2.00000 246 -1.1637 2.00000 247 -1.1457 2.00000 248 -1.1390 2.00000 249 -1.0604 2.00000 250 -1.0561 2.00000 251 -1.0305 2.00000 252 -1.0016 2.00000 253 -1.0014 2.00000 254 -0.9624 2.00000 255 -0.9616 2.00000 256 -0.9386 2.00000 257 -0.9242 2.00000 258 -0.9050 2.00000 259 -0.8898 2.00000 260 -0.8376 2.00000 261 -0.8332 2.00000 262 -0.8224 2.00000 263 -0.7925 2.00000 264 -0.7769 2.00000 265 -0.7517 2.00000 266 -0.7052 2.00000 267 -0.6915 2.00000 268 -0.6688 2.00000 269 -0.6631 2.00000 270 -0.6505 2.00000 271 -0.6356 2.00000 272 -0.6045 2.00000 273 -0.5846 2.00000 274 -0.5718 2.00000 275 -0.5134 2.00000 276 -0.5035 2.00000 277 -0.4917 2.00000 278 -0.4435 2.00000 279 -0.4219 2.00000 280 -0.3965 2.00000 281 4.3113 0.00000 282 4.9784 0.00000 283 5.5893 0.00000 284 5.9347 0.00000 285 5.9477 0.00000 286 6.2020 0.00000 287 6.4659 0.00000 288 6.5040 0.00000 289 6.5307 0.00000 290 6.5338 0.00000 291 6.9609 0.00000 292 7.0956 0.00000 293 7.0981 0.00000 294 7.2160 0.00000 295 7.2176 0.00000 296 7.3377 0.00000 297 7.3948 0.00000 298 7.4004 0.00000 299 7.4338 0.00000 300 7.6418 0.00000 301 7.6445 0.00000 302 7.6562 0.00000 303 7.7097 0.00000 304 7.7162 0.00000 305 7.7743 0.00000 306 7.8528 0.00000 307 7.8636 0.00000 308 7.8990 0.00000 309 7.9383 0.00000 310 7.9475 0.00000 311 8.0259 0.00000 312 8.0315 0.00000 313 8.0569 0.00000 314 8.0959 0.00000 315 8.2002 0.00000 316 8.2302 0.00000 317 8.2424 0.00000 318 8.2602 0.00000 319 8.2692 0.00000 320 8.2979 0.00000 321 8.3188 0.00000 322 8.3250 0.00000 323 8.3490 0.00000 324 8.4223 0.00000 325 8.4486 0.00000 326 8.4513 0.00000 327 8.4922 0.00000 328 8.5063 0.00000 329 8.5415 0.00000 330 8.5909 0.00000 331 8.6368 0.00000 332 8.6892 0.00000 333 8.7621 0.00000 334 8.7868 0.00000 335 8.8193 0.00000 336 8.8727 0.00000 337 8.8816 0.00000 338 8.9163 0.00000 339 8.9332 0.00000 340 8.9735 0.00000 341 8.9887 0.00000 342 8.9959 0.00000 343 9.0499 0.00000 344 9.0842 0.00000 345 9.0977 0.00000 346 9.1629 0.00000 347 9.1824 0.00000 348 9.1845 0.00000 349 9.2394 0.00000 350 9.2872 0.00000 351 9.3239 0.00000 352 9.3374 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9600 2.00000 2 -27.9600 2.00000 3 -27.6451 2.00000 4 -27.6451 2.00000 5 -27.6139 2.00000 6 -27.6139 2.00000 7 -27.6069 2.00000 8 -27.6069 2.00000 9 -23.3812 2.00000 10 -23.3725 2.00000 11 -23.3192 2.00000 12 -23.3140 2.00000 13 -23.1086 2.00000 14 -23.0998 2.00000 15 -23.0482 2.00000 16 -23.0434 2.00000 17 -21.2249 2.00000 18 -21.2130 2.00000 19 -20.7076 2.00000 20 -20.6931 2.00000 21 -19.9607 2.00000 22 -19.9584 2.00000 23 -19.8914 2.00000 24 -19.8458 2.00000 25 -19.8390 2.00000 26 -19.8327 2.00000 27 -19.8266 2.00000 28 -19.7790 2.00000 29 -19.7426 2.00000 30 -19.7402 2.00000 31 -19.6734 2.00000 32 -19.6730 2.00000 33 -19.6159 2.00000 34 -19.6154 2.00000 35 -19.5389 2.00000 36 -19.4809 2.00000 37 -19.4481 2.00000 38 -19.3900 2.00000 39 -19.2081 2.00000 40 -19.1487 2.00000 41 -19.1272 2.00000 42 -19.0893 2.00000 43 -19.0779 2.00000 44 -19.0757 2.00000 45 -19.0678 2.00000 46 -19.0648 2.00000 47 -19.0286 2.00000 48 -19.0243 2.00000 49 -19.0194 2.00000 50 -19.0100 2.00000 51 -18.9467 2.00000 52 -18.8776 2.00000 53 -18.8708 2.00000 54 -18.8626 2.00000 55 -18.8452 2.00000 56 -18.8055 2.00000 57 -18.7984 2.00000 58 -18.7979 2.00000 59 -18.7581 2.00000 60 -18.7530 2.00000 61 -18.7067 2.00000 62 -18.7004 2.00000 63 -13.4309 2.00000 64 -13.4308 2.00000 65 -13.1336 2.00000 66 -13.1333 2.00000 67 -12.9798 2.00000 68 -12.9787 2.00000 69 -12.8484 2.00000 70 -12.8473 2.00000 71 -11.4867 2.00000 72 -11.4859 2.00000 73 -11.4613 2.00000 74 -11.4603 2.00000 75 -11.4415 2.00000 76 -11.4413 2.00000 77 -11.2125 2.00000 78 -11.2124 2.00000 79 -11.1824 2.00000 80 -11.1823 2.00000 81 -11.1680 2.00000 82 -11.1679 2.00000 83 -11.1616 2.00000 84 -11.1608 2.00000 85 -11.1460 2.00000 86 -11.1451 2.00000 87 -11.1189 2.00000 88 -11.1186 2.00000 89 -11.1082 2.00000 90 -11.1079 2.00000 91 -11.1058 2.00000 92 -11.1056 2.00000 93 -11.0831 2.00000 94 -11.0829 2.00000 95 -9.3856 2.00000 96 -9.2548 2.00000 97 -9.1512 2.00000 98 -9.0978 2.00000 99 -9.0605 2.00000 100 -9.0079 2.00000 101 -8.8548 2.00000 102 -8.7447 2.00000 103 -8.7039 2.00000 104 -8.7003 2.00000 105 -8.6143 2.00000 106 -8.5225 2.00000 107 -7.9267 2.00000 108 -7.8753 2.00000 109 -7.8712 2.00000 110 -7.8437 2.00000 111 -7.6842 2.00000 112 -7.6739 2.00000 113 -7.6502 2.00000 114 -7.6112 2.00000 115 -7.5839 2.00000 116 -7.5655 2.00000 117 -7.5147 2.00000 118 -7.5069 2.00000 119 -7.4826 2.00000 120 -7.4665 2.00000 121 -7.4116 2.00000 122 -7.3678 2.00000 123 -7.2724 2.00000 124 -7.2278 2.00000 125 -7.0059 2.00000 126 -7.0048 2.00000 127 -6.9370 2.00000 128 -6.9292 2.00000 129 -6.7055 2.00000 130 -6.6988 2.00000 131 -6.6352 2.00000 132 -6.6145 2.00000 133 -6.5460 2.00000 134 -6.5327 2.00000 135 -6.4916 2.00000 136 -6.3956 2.00000 137 -6.3820 2.00000 138 -6.3101 2.00000 139 -6.2380 2.00000 140 -6.1810 2.00000 141 -6.1735 2.00000 142 -6.1225 2.00000 143 -6.0674 2.00000 144 -6.0636 2.00000 145 -5.9090 2.00000 146 -5.8979 2.00000 147 -5.8818 2.00000 148 -5.8593 2.00000 149 -5.8456 2.00000 150 -5.7429 2.00000 151 -5.6820 2.00000 152 -5.6467 2.00000 153 -5.3015 2.00000 154 -5.3010 2.00000 155 -4.9507 2.00000 156 -4.9470 2.00000 157 -4.8782 2.00000 158 -4.7596 2.00000 159 -4.6877 2.00000 160 -4.6135 2.00000 161 -4.5982 2.00000 162 -4.4964 2.00000 163 -4.4712 2.00000 164 -4.3959 2.00000 165 -4.3174 2.00000 166 -4.2921 2.00000 167 -4.2284 2.00000 168 -4.1359 2.00000 169 -4.1022 2.00000 170 -3.9503 2.00000 171 -3.6431 2.00000 172 -3.6153 2.00000 173 -3.6105 2.00000 174 -3.6014 2.00000 175 -3.5186 2.00000 176 -3.4594 2.00000 177 -3.3978 2.00000 178 -3.3821 2.00000 179 -3.3745 2.00000 180 -3.3125 2.00000 181 -3.2222 2.00000 182 -3.2170 2.00000 183 -3.1801 2.00000 184 -3.1628 2.00000 185 -3.1501 2.00000 186 -3.1259 2.00000 187 -3.1172 2.00000 188 -3.0940 2.00000 189 -3.0836 2.00000 190 -3.0655 2.00000 191 -2.9575 2.00000 192 -2.9450 2.00000 193 -2.9272 2.00000 194 -2.9144 2.00000 195 -2.8740 2.00000 196 -2.8681 2.00000 197 -2.8225 2.00000 198 -2.7842 2.00000 199 -2.7728 2.00000 200 -2.7480 2.00000 201 -2.6698 2.00000 202 -2.6672 2.00000 203 -2.6422 2.00000 204 -2.5750 2.00000 205 -2.5288 2.00000 206 -2.5123 2.00000 207 -2.4895 2.00000 208 -2.4752 2.00000 209 -2.4402 2.00000 210 -2.4184 2.00000 211 -2.3966 2.00000 212 -2.3889 2.00000 213 -2.3527 2.00000 214 -2.3469 2.00000 215 -2.2975 2.00000 216 -2.2944 2.00000 217 -2.2401 2.00000 218 -2.2236 2.00000 219 -2.2082 2.00000 220 -2.1954 2.00000 221 -2.1724 2.00000 222 -2.1517 2.00000 223 -2.1374 2.00000 224 -2.0969 2.00000 225 -1.8541 2.00000 226 -1.8341 2.00000 227 -1.8022 2.00000 228 -1.7991 2.00000 229 -1.6973 2.00000 230 -1.6970 2.00000 231 -1.6108 2.00000 232 -1.6045 2.00000 233 -1.5745 2.00000 234 -1.5719 2.00000 235 -1.4783 2.00000 236 -1.4649 2.00000 237 -1.4521 2.00000 238 -1.4406 2.00000 239 -1.4184 2.00000 240 -1.3930 2.00000 241 -1.3643 2.00000 242 -1.3417 2.00000 243 -1.3052 2.00000 244 -1.2911 2.00000 245 -1.2311 2.00000 246 -1.1698 2.00000 247 -1.1327 2.00000 248 -1.1055 2.00000 249 -1.0553 2.00000 250 -1.0444 2.00000 251 -1.0287 2.00000 252 -1.0285 2.00000 253 -0.9809 2.00000 254 -0.9767 2.00000 255 -0.9516 2.00000 256 -0.9442 2.00000 257 -0.9246 2.00000 258 -0.9201 2.00000 259 -0.8960 2.00000 260 -0.8481 2.00000 261 -0.8263 2.00000 262 -0.8046 2.00000 263 -0.7836 2.00000 264 -0.7807 2.00000 265 -0.7301 2.00000 266 -0.7113 2.00000 267 -0.7040 2.00000 268 -0.6716 2.00000 269 -0.6659 2.00000 270 -0.6491 2.00000 271 -0.6325 2.00000 272 -0.5952 2.00000 273 -0.5856 2.00000 274 -0.5816 2.00000 275 -0.5549 2.00000 276 -0.5043 2.00000 277 -0.4682 2.00000 278 -0.4321 2.00000 279 -0.4221 2.00000 280 -0.4072 2.00000 281 4.6279 0.00000 282 4.6474 0.00000 283 5.6518 0.00000 284 5.8007 0.00000 285 5.8668 0.00000 286 6.1379 0.00000 287 6.4352 0.00000 288 6.4517 0.00000 289 6.7257 0.00000 290 6.7502 0.00000 291 6.9047 0.00000 292 7.0632 0.00000 293 7.1744 0.00000 294 7.1897 0.00000 295 7.2747 0.00000 296 7.2997 0.00000 297 7.4049 0.00000 298 7.4346 0.00000 299 7.5164 0.00000 300 7.5952 0.00000 301 7.6305 0.00000 302 7.6352 0.00000 303 7.6524 0.00000 304 7.7170 0.00000 305 7.8072 0.00000 306 7.8285 0.00000 307 7.8603 0.00000 308 7.9035 0.00000 309 7.9046 0.00000 310 7.9559 0.00000 311 7.9905 0.00000 312 8.0278 0.00000 313 8.0599 0.00000 314 8.1317 0.00000 315 8.1349 0.00000 316 8.1818 0.00000 317 8.2319 0.00000 318 8.2359 0.00000 319 8.2672 0.00000 320 8.3038 0.00000 321 8.3130 0.00000 322 8.3275 0.00000 323 8.3901 0.00000 324 8.4077 0.00000 325 8.4737 0.00000 326 8.4966 0.00000 327 8.5532 0.00000 328 8.5578 0.00000 329 8.6008 0.00000 330 8.6676 0.00000 331 8.6692 0.00000 332 8.7036 0.00000 333 8.7345 0.00000 334 8.7584 0.00000 335 8.8085 0.00000 336 8.8122 0.00000 337 8.8455 0.00000 338 8.8679 0.00000 339 8.9091 0.00000 340 8.9125 0.00000 341 8.9600 0.00000 342 8.9622 0.00000 343 9.0444 0.00000 344 9.0721 0.00000 345 9.1130 0.00000 346 9.1239 0.00000 347 9.2118 0.00000 348 9.2350 0.00000 349 9.2633 0.00000 350 9.2790 0.00000 351 9.2992 0.00000 352 9.3158 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9600 2.00000 2 -27.9600 2.00000 3 -27.6452 2.00000 4 -27.6450 2.00000 5 -27.6141 2.00000 6 -27.6138 2.00000 7 -27.6069 2.00000 8 -27.6069 2.00000 9 -23.3803 2.00000 10 -23.3735 2.00000 11 -23.3203 2.00000 12 -23.3130 2.00000 13 -23.1091 2.00000 14 -23.0992 2.00000 15 -23.0477 2.00000 16 -23.0440 2.00000 17 -21.2248 2.00000 18 -21.2131 2.00000 19 -20.7075 2.00000 20 -20.6931 2.00000 21 -19.9605 2.00000 22 -19.9585 2.00000 23 -19.8916 2.00000 24 -19.8415 2.00000 25 -19.8367 2.00000 26 -19.8348 2.00000 27 -19.8334 2.00000 28 -19.7744 2.00000 29 -19.7452 2.00000 30 -19.7401 2.00000 31 -19.6747 2.00000 32 -19.6721 2.00000 33 -19.6159 2.00000 34 -19.6149 2.00000 35 -19.5389 2.00000 36 -19.4810 2.00000 37 -19.4481 2.00000 38 -19.3902 2.00000 39 -19.2086 2.00000 40 -19.1508 2.00000 41 -19.1275 2.00000 42 -19.0819 2.00000 43 -19.0809 2.00000 44 -19.0761 2.00000 45 -19.0679 2.00000 46 -19.0657 2.00000 47 -19.0254 2.00000 48 -19.0220 2.00000 49 -19.0201 2.00000 50 -19.0152 2.00000 51 -18.9467 2.00000 52 -18.8782 2.00000 53 -18.8708 2.00000 54 -18.8631 2.00000 55 -18.8443 2.00000 56 -18.8059 2.00000 57 -18.7982 2.00000 58 -18.7978 2.00000 59 -18.7576 2.00000 60 -18.7535 2.00000 61 -18.7074 2.00000 62 -18.7000 2.00000 63 -13.4316 2.00000 64 -13.4302 2.00000 65 -13.1336 2.00000 66 -13.1332 2.00000 67 -12.9795 2.00000 68 -12.9789 2.00000 69 -12.8493 2.00000 70 -12.8462 2.00000 71 -11.4871 2.00000 72 -11.4857 2.00000 73 -11.4611 2.00000 74 -11.4605 2.00000 75 -11.4415 2.00000 76 -11.4413 2.00000 77 -11.2135 2.00000 78 -11.2106 2.00000 79 -11.1826 2.00000 80 -11.1815 2.00000 81 -11.1719 2.00000 82 -11.1667 2.00000 83 -11.1638 2.00000 84 -11.1550 2.00000 85 -11.1493 2.00000 86 -11.1454 2.00000 87 -11.1202 2.00000 88 -11.1156 2.00000 89 -11.1133 2.00000 90 -11.1076 2.00000 91 -11.1072 2.00000 92 -11.1004 2.00000 93 -11.0834 2.00000 94 -11.0830 2.00000 95 -9.4086 2.00000 96 -9.1913 2.00000 97 -9.1613 2.00000 98 -9.0798 2.00000 99 -9.0632 2.00000 100 -9.0058 2.00000 101 -8.9238 2.00000 102 -8.7542 2.00000 103 -8.7098 2.00000 104 -8.6986 2.00000 105 -8.6192 2.00000 106 -8.4755 2.00000 107 -7.9249 2.00000 108 -7.8790 2.00000 109 -7.8669 2.00000 110 -7.8479 2.00000 111 -7.7006 2.00000 112 -7.6465 2.00000 113 -7.6325 2.00000 114 -7.6225 2.00000 115 -7.6042 2.00000 116 -7.5528 2.00000 117 -7.5327 2.00000 118 -7.5197 2.00000 119 -7.4533 2.00000 120 -7.4485 2.00000 121 -7.4314 2.00000 122 -7.3822 2.00000 123 -7.2997 2.00000 124 -7.2228 2.00000 125 -7.0224 2.00000 126 -6.9497 2.00000 127 -6.9222 2.00000 128 -6.9073 2.00000 129 -6.7867 2.00000 130 -6.7316 2.00000 131 -6.6175 2.00000 132 -6.5637 2.00000 133 -6.5601 2.00000 134 -6.5078 2.00000 135 -6.4716 2.00000 136 -6.4178 2.00000 137 -6.4067 2.00000 138 -6.3072 2.00000 139 -6.2364 2.00000 140 -6.1902 2.00000 141 -6.1622 2.00000 142 -6.1178 2.00000 143 -6.0735 2.00000 144 -6.0579 2.00000 145 -5.9293 2.00000 146 -5.9005 2.00000 147 -5.8620 2.00000 148 -5.8585 2.00000 149 -5.8378 2.00000 150 -5.7425 2.00000 151 -5.6695 2.00000 152 -5.6612 2.00000 153 -5.3575 2.00000 154 -5.2402 2.00000 155 -4.9730 2.00000 156 -4.9251 2.00000 157 -4.8490 2.00000 158 -4.7808 2.00000 159 -4.7046 2.00000 160 -4.5961 2.00000 161 -4.5841 2.00000 162 -4.5810 2.00000 163 -4.4030 2.00000 164 -4.3966 2.00000 165 -4.3225 2.00000 166 -4.2919 2.00000 167 -4.2510 2.00000 168 -4.1248 2.00000 169 -4.1095 2.00000 170 -3.9402 2.00000 171 -3.6819 2.00000 172 -3.6764 2.00000 173 -3.6030 2.00000 174 -3.5446 2.00000 175 -3.5144 2.00000 176 -3.4655 2.00000 177 -3.4128 2.00000 178 -3.3853 2.00000 179 -3.3431 2.00000 180 -3.3272 2.00000 181 -3.2157 2.00000 182 -3.2020 2.00000 183 -3.1913 2.00000 184 -3.1581 2.00000 185 -3.1473 2.00000 186 -3.1258 2.00000 187 -3.1009 2.00000 188 -3.1004 2.00000 189 -3.0643 2.00000 190 -3.0446 2.00000 191 -2.9621 2.00000 192 -2.9472 2.00000 193 -2.9265 2.00000 194 -2.9013 2.00000 195 -2.8828 2.00000 196 -2.8677 2.00000 197 -2.8202 2.00000 198 -2.7833 2.00000 199 -2.7716 2.00000 200 -2.7193 2.00000 201 -2.6726 2.00000 202 -2.6665 2.00000 203 -2.5936 2.00000 204 -2.5535 2.00000 205 -2.5515 2.00000 206 -2.5514 2.00000 207 -2.5435 2.00000 208 -2.4803 2.00000 209 -2.4720 2.00000 210 -2.4189 2.00000 211 -2.3786 2.00000 212 -2.3735 2.00000 213 -2.3579 2.00000 214 -2.3528 2.00000 215 -2.3428 2.00000 216 -2.2536 2.00000 217 -2.2416 2.00000 218 -2.2370 2.00000 219 -2.1994 2.00000 220 -2.1783 2.00000 221 -2.1715 2.00000 222 -2.1461 2.00000 223 -2.1409 2.00000 224 -2.0875 2.00000 225 -1.8659 2.00000 226 -1.8528 2.00000 227 -1.8188 2.00000 228 -1.7730 2.00000 229 -1.7035 2.00000 230 -1.6772 2.00000 231 -1.6054 2.00000 232 -1.6040 2.00000 233 -1.5955 2.00000 234 -1.5473 2.00000 235 -1.4827 2.00000 236 -1.4610 2.00000 237 -1.4576 2.00000 238 -1.4525 2.00000 239 -1.4133 2.00000 240 -1.3852 2.00000 241 -1.3746 2.00000 242 -1.3320 2.00000 243 -1.3295 2.00000 244 -1.3000 2.00000 245 -1.2581 2.00000 246 -1.1621 2.00000 247 -1.1179 2.00000 248 -1.0705 2.00000 249 -1.0557 2.00000 250 -1.0501 2.00000 251 -1.0376 2.00000 252 -1.0290 2.00000 253 -1.0055 2.00000 254 -1.0001 2.00000 255 -0.9368 2.00000 256 -0.9357 2.00000 257 -0.9128 2.00000 258 -0.9006 2.00000 259 -0.8813 2.00000 260 -0.8455 2.00000 261 -0.8075 2.00000 262 -0.8026 2.00000 263 -0.7935 2.00000 264 -0.7743 2.00000 265 -0.7402 2.00000 266 -0.7105 2.00000 267 -0.7053 2.00000 268 -0.6950 2.00000 269 -0.6933 2.00000 270 -0.6478 2.00000 271 -0.6376 2.00000 272 -0.5911 2.00000 273 -0.5743 2.00000 274 -0.5740 2.00000 275 -0.5269 2.00000 276 -0.5181 2.00000 277 -0.5124 2.00000 278 -0.4289 2.00000 279 -0.4205 2.00000 280 -0.3845 2.00000 281 4.7052 0.00000 282 4.7734 0.00000 283 5.2080 0.00000 284 5.8279 0.00000 285 6.0892 0.00000 286 6.2151 0.00000 287 6.3033 0.00000 288 6.3780 0.00000 289 6.6001 0.00000 290 6.7787 0.00000 291 7.1392 0.00000 292 7.1427 0.00000 293 7.1447 0.00000 294 7.1771 0.00000 295 7.2882 0.00000 296 7.3859 0.00000 297 7.4127 0.00000 298 7.4225 0.00000 299 7.4691 0.00000 300 7.5307 0.00000 301 7.6291 0.00000 302 7.6320 0.00000 303 7.6951 0.00000 304 7.7765 0.00000 305 7.8192 0.00000 306 7.8367 0.00000 307 7.8761 0.00000 308 7.9061 0.00000 309 7.9113 0.00000 310 7.9614 0.00000 311 7.9831 0.00000 312 8.0336 0.00000 313 8.0449 0.00000 314 8.1033 0.00000 315 8.1445 0.00000 316 8.1864 0.00000 317 8.2108 0.00000 318 8.2265 0.00000 319 8.3068 0.00000 320 8.3078 0.00000 321 8.3209 0.00000 322 8.3322 0.00000 323 8.3450 0.00000 324 8.4469 0.00000 325 8.4499 0.00000 326 8.5380 0.00000 327 8.5655 0.00000 328 8.5692 0.00000 329 8.5780 0.00000 330 8.6368 0.00000 331 8.6569 0.00000 332 8.6576 0.00000 333 8.6874 0.00000 334 8.7379 0.00000 335 8.7898 0.00000 336 8.8065 0.00000 337 8.8158 0.00000 338 8.8714 0.00000 339 8.9055 0.00000 340 8.9199 0.00000 341 8.9337 0.00000 342 9.0080 0.00000 343 9.0334 0.00000 344 9.0486 0.00000 345 9.0676 0.00000 346 9.0967 0.00000 347 9.1171 0.00000 348 9.1692 0.00000 349 9.2065 0.00000 350 9.3132 0.00000 351 9.3136 0.00000 352 9.3275 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9600 2.00000 2 -27.9600 2.00000 3 -27.6452 2.00000 4 -27.6450 2.00000 5 -27.6140 2.00000 6 -27.6138 2.00000 7 -27.6069 2.00000 8 -27.6069 2.00000 9 -23.3818 2.00000 10 -23.3712 2.00000 11 -23.3181 2.00000 12 -23.3147 2.00000 13 -23.1083 2.00000 14 -23.1007 2.00000 15 -23.0489 2.00000 16 -23.0428 2.00000 17 -21.2213 2.00000 18 -21.2165 2.00000 19 -20.7020 2.00000 20 -20.6985 2.00000 21 -19.9599 2.00000 22 -19.9590 2.00000 23 -19.9009 2.00000 24 -19.8592 2.00000 25 -19.8380 2.00000 26 -19.8208 2.00000 27 -19.8197 2.00000 28 -19.7683 2.00000 29 -19.7453 2.00000 30 -19.7413 2.00000 31 -19.6730 2.00000 32 -19.6723 2.00000 33 -19.6177 2.00000 34 -19.6131 2.00000 35 -19.5526 2.00000 36 -19.4646 2.00000 37 -19.4551 2.00000 38 -19.3812 2.00000 39 -19.2052 2.00000 40 -19.1464 2.00000 41 -19.1275 2.00000 42 -19.0893 2.00000 43 -19.0827 2.00000 44 -19.0758 2.00000 45 -19.0691 2.00000 46 -19.0671 2.00000 47 -19.0267 2.00000 48 -19.0222 2.00000 49 -19.0195 2.00000 50 -19.0093 2.00000 51 -18.9466 2.00000 52 -18.8785 2.00000 53 -18.8716 2.00000 54 -18.8665 2.00000 55 -18.8457 2.00000 56 -18.8097 2.00000 57 -18.7999 2.00000 58 -18.7975 2.00000 59 -18.7571 2.00000 60 -18.7519 2.00000 61 -18.7055 2.00000 62 -18.7000 2.00000 63 -13.4377 2.00000 64 -13.4372 2.00000 65 -13.1234 2.00000 66 -13.1234 2.00000 67 -12.9812 2.00000 68 -12.9786 2.00000 69 -12.8491 2.00000 70 -12.8465 2.00000 71 -11.4878 2.00000 72 -11.4866 2.00000 73 -11.4618 2.00000 74 -11.4602 2.00000 75 -11.4447 2.00000 76 -11.4441 2.00000 77 -11.2140 2.00000 78 -11.2118 2.00000 79 -11.1812 2.00000 80 -11.1803 2.00000 81 -11.1720 2.00000 82 -11.1652 2.00000 83 -11.1643 2.00000 84 -11.1543 2.00000 85 -11.1485 2.00000 86 -11.1455 2.00000 87 -11.1204 2.00000 88 -11.1159 2.00000 89 -11.1134 2.00000 90 -11.1081 2.00000 91 -11.1057 2.00000 92 -11.1016 2.00000 93 -11.0836 2.00000 94 -11.0824 2.00000 95 -9.3323 2.00000 96 -9.1173 2.00000 97 -9.1009 2.00000 98 -9.0908 2.00000 99 -9.0772 2.00000 100 -9.0261 2.00000 101 -8.9018 2.00000 102 -8.8043 2.00000 103 -8.7594 2.00000 104 -8.6948 2.00000 105 -8.6754 2.00000 106 -8.6409 2.00000 107 -7.9099 2.00000 108 -7.8711 2.00000 109 -7.8682 2.00000 110 -7.8648 2.00000 111 -7.6856 2.00000 112 -7.6657 2.00000 113 -7.6641 2.00000 114 -7.5826 2.00000 115 -7.5565 2.00000 116 -7.5470 2.00000 117 -7.5375 2.00000 118 -7.5348 2.00000 119 -7.4633 2.00000 120 -7.4536 2.00000 121 -7.3845 2.00000 122 -7.3821 2.00000 123 -7.3181 2.00000 124 -7.2024 2.00000 125 -7.0591 2.00000 126 -7.0102 2.00000 127 -6.8639 2.00000 128 -6.8060 2.00000 129 -6.7281 2.00000 130 -6.7279 2.00000 131 -6.6181 2.00000 132 -6.6180 2.00000 133 -6.5439 2.00000 134 -6.4677 2.00000 135 -6.4547 2.00000 136 -6.3908 2.00000 137 -6.3145 2.00000 138 -6.2903 2.00000 139 -6.2812 2.00000 140 -6.2434 2.00000 141 -6.2418 2.00000 142 -6.1164 2.00000 143 -6.0965 2.00000 144 -6.0912 2.00000 145 -5.9321 2.00000 146 -5.8983 2.00000 147 -5.8857 2.00000 148 -5.8726 2.00000 149 -5.8458 2.00000 150 -5.7191 2.00000 151 -5.6926 2.00000 152 -5.6273 2.00000 153 -5.2684 2.00000 154 -5.2551 2.00000 155 -5.0134 2.00000 156 -4.9327 2.00000 157 -4.8881 2.00000 158 -4.7072 2.00000 159 -4.6968 2.00000 160 -4.6740 2.00000 161 -4.5963 2.00000 162 -4.5387 2.00000 163 -4.3980 2.00000 164 -4.3843 2.00000 165 -4.3394 2.00000 166 -4.2768 2.00000 167 -4.2555 2.00000 168 -4.1100 2.00000 169 -4.0906 2.00000 170 -3.9684 2.00000 171 -3.6972 2.00000 172 -3.6725 2.00000 173 -3.5991 2.00000 174 -3.5247 2.00000 175 -3.5012 2.00000 176 -3.4812 2.00000 177 -3.4313 2.00000 178 -3.3708 2.00000 179 -3.3630 2.00000 180 -3.2970 2.00000 181 -3.2250 2.00000 182 -3.2004 2.00000 183 -3.1864 2.00000 184 -3.1489 2.00000 185 -3.1149 2.00000 186 -3.0996 2.00000 187 -3.0629 2.00000 188 -3.0601 2.00000 189 -3.0211 2.00000 190 -3.0184 2.00000 191 -3.0000 2.00000 192 -2.9801 2.00000 193 -2.9674 2.00000 194 -2.9505 2.00000 195 -2.8484 2.00000 196 -2.8096 2.00000 197 -2.7968 2.00000 198 -2.7933 2.00000 199 -2.7706 2.00000 200 -2.7350 2.00000 201 -2.7311 2.00000 202 -2.7063 2.00000 203 -2.6136 2.00000 204 -2.6129 2.00000 205 -2.6102 2.00000 206 -2.5913 2.00000 207 -2.5542 2.00000 208 -2.5499 2.00000 209 -2.4921 2.00000 210 -2.4563 2.00000 211 -2.4128 2.00000 212 -2.3231 2.00000 213 -2.3060 2.00000 214 -2.2972 2.00000 215 -2.2727 2.00000 216 -2.2480 2.00000 217 -2.2290 2.00000 218 -2.2233 2.00000 219 -2.2014 2.00000 220 -2.1630 2.00000 221 -2.1304 2.00000 222 -2.0802 2.00000 223 -2.0477 2.00000 224 -1.9729 2.00000 225 -1.8557 2.00000 226 -1.8466 2.00000 227 -1.8341 2.00000 228 -1.8301 2.00000 229 -1.7171 2.00000 230 -1.7007 2.00000 231 -1.6040 2.00000 232 -1.5897 2.00000 233 -1.5863 2.00000 234 -1.5519 2.00000 235 -1.5441 2.00000 236 -1.5382 2.00000 237 -1.5188 2.00000 238 -1.4579 2.00000 239 -1.4251 2.00000 240 -1.4119 2.00000 241 -1.3849 2.00000 242 -1.3429 2.00000 243 -1.2864 2.00000 244 -1.2767 2.00000 245 -1.1736 2.00000 246 -1.1628 2.00000 247 -1.1386 2.00000 248 -1.0983 2.00000 249 -1.0963 2.00000 250 -1.0276 2.00000 251 -1.0193 2.00000 252 -1.0192 2.00000 253 -1.0174 2.00000 254 -0.9919 2.00000 255 -0.9730 2.00000 256 -0.9673 2.00000 257 -0.9374 2.00000 258 -0.8936 2.00000 259 -0.8925 2.00000 260 -0.8578 2.00000 261 -0.8413 2.00000 262 -0.7747 2.00000 263 -0.7712 2.00000 264 -0.7581 2.00000 265 -0.7492 2.00000 266 -0.7363 2.00000 267 -0.7216 2.00000 268 -0.6896 2.00000 269 -0.6844 2.00000 270 -0.6698 2.00000 271 -0.6528 2.00000 272 -0.6071 2.00000 273 -0.6059 2.00000 274 -0.5608 2.00000 275 -0.5114 2.00000 276 -0.5105 2.00000 277 -0.4811 2.00000 278 -0.4486 2.00000 279 -0.4131 2.00000 280 -0.3909 2.00000 281 4.7928 0.00000 282 4.8083 0.00000 283 5.5199 0.00000 284 5.7591 0.00000 285 6.0294 0.00000 286 6.0921 0.00000 287 6.3622 0.00000 288 6.4307 0.00000 289 6.7237 0.00000 290 6.8178 0.00000 291 6.9436 0.00000 292 6.9890 0.00000 293 7.0633 0.00000 294 7.0780 0.00000 295 7.2621 0.00000 296 7.3118 0.00000 297 7.3746 0.00000 298 7.4331 0.00000 299 7.4350 0.00000 300 7.5157 0.00000 301 7.5323 0.00000 302 7.6403 0.00000 303 7.6673 0.00000 304 7.7372 0.00000 305 7.7404 0.00000 306 7.7657 0.00000 307 7.7786 0.00000 308 7.9450 0.00000 309 7.9548 0.00000 310 7.9683 0.00000 311 8.0351 0.00000 312 8.0885 0.00000 313 8.1005 0.00000 314 8.1290 0.00000 315 8.1524 0.00000 316 8.1566 0.00000 317 8.2339 0.00000 318 8.2575 0.00000 319 8.2681 0.00000 320 8.2736 0.00000 321 8.2981 0.00000 322 8.4227 0.00000 323 8.4366 0.00000 324 8.4393 0.00000 325 8.4688 0.00000 326 8.5136 0.00000 327 8.5246 0.00000 328 8.5549 0.00000 329 8.6059 0.00000 330 8.6294 0.00000 331 8.6544 0.00000 332 8.7028 0.00000 333 8.7950 0.00000 334 8.8114 0.00000 335 8.8138 0.00000 336 8.8289 0.00000 337 8.8511 0.00000 338 8.9296 0.00000 339 8.9531 0.00000 340 8.9765 0.00000 341 9.0153 0.00000 342 9.0858 0.00000 343 9.0984 0.00000 344 9.1069 0.00000 345 9.1158 0.00000 346 9.1760 0.00000 347 9.1849 0.00000 348 9.2305 0.00000 349 9.2403 0.00000 350 9.2844 0.00000 351 9.3111 0.00000 352 9.3363 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9600 2.00000 2 -27.9600 2.00000 3 -27.6451 2.00000 4 -27.6451 2.00000 5 -27.6139 2.00000 6 -27.6139 2.00000 7 -27.6069 2.00000 8 -27.6069 2.00000 9 -23.3809 2.00000 10 -23.3722 2.00000 11 -23.3191 2.00000 12 -23.3138 2.00000 13 -23.1089 2.00000 14 -23.1001 2.00000 15 -23.0484 2.00000 16 -23.0435 2.00000 17 -21.2215 2.00000 18 -21.2166 2.00000 19 -20.7022 2.00000 20 -20.6986 2.00000 21 -19.9600 2.00000 22 -19.9593 2.00000 23 -19.9022 2.00000 24 -19.8535 2.00000 25 -19.8370 2.00000 26 -19.8275 2.00000 27 -19.8199 2.00000 28 -19.7677 2.00000 29 -19.7431 2.00000 30 -19.7431 2.00000 31 -19.6732 2.00000 32 -19.6728 2.00000 33 -19.6155 2.00000 34 -19.6152 2.00000 35 -19.5524 2.00000 36 -19.4650 2.00000 37 -19.4553 2.00000 38 -19.3809 2.00000 39 -19.2059 2.00000 40 -19.1488 2.00000 41 -19.1276 2.00000 42 -19.0894 2.00000 43 -19.0777 2.00000 44 -19.0774 2.00000 45 -19.0695 2.00000 46 -19.0646 2.00000 47 -19.0276 2.00000 48 -19.0220 2.00000 49 -19.0197 2.00000 50 -19.0115 2.00000 51 -18.9476 2.00000 52 -18.8781 2.00000 53 -18.8720 2.00000 54 -18.8657 2.00000 55 -18.8465 2.00000 56 -18.8085 2.00000 57 -18.8007 2.00000 58 -18.7973 2.00000 59 -18.7572 2.00000 60 -18.7523 2.00000 61 -18.7059 2.00000 62 -18.6998 2.00000 63 -13.4377 2.00000 64 -13.4372 2.00000 65 -13.1234 2.00000 66 -13.1234 2.00000 67 -12.9803 2.00000 68 -12.9795 2.00000 69 -12.8479 2.00000 70 -12.8474 2.00000 71 -11.4877 2.00000 72 -11.4869 2.00000 73 -11.4615 2.00000 74 -11.4605 2.00000 75 -11.4445 2.00000 76 -11.4442 2.00000 77 -11.2132 2.00000 78 -11.2129 2.00000 79 -11.1811 2.00000 80 -11.1810 2.00000 81 -11.1680 2.00000 82 -11.1678 2.00000 83 -11.1617 2.00000 84 -11.1609 2.00000 85 -11.1461 2.00000 86 -11.1452 2.00000 87 -11.1193 2.00000 88 -11.1189 2.00000 89 -11.1088 2.00000 90 -11.1087 2.00000 91 -11.1051 2.00000 92 -11.1050 2.00000 93 -11.0829 2.00000 94 -11.0826 2.00000 95 -9.3335 2.00000 96 -9.1138 2.00000 97 -9.1037 2.00000 98 -9.0786 2.00000 99 -9.0747 2.00000 100 -9.0312 2.00000 101 -8.8971 2.00000 102 -8.8233 2.00000 103 -8.7612 2.00000 104 -8.7069 2.00000 105 -8.6694 2.00000 106 -8.6258 2.00000 107 -7.8986 2.00000 108 -7.8707 2.00000 109 -7.8696 2.00000 110 -7.8689 2.00000 111 -7.6833 2.00000 112 -7.6808 2.00000 113 -7.6657 2.00000 114 -7.5921 2.00000 115 -7.5823 2.00000 116 -7.5455 2.00000 117 -7.5025 2.00000 118 -7.4937 2.00000 119 -7.4758 2.00000 120 -7.4679 2.00000 121 -7.3930 2.00000 122 -7.3859 2.00000 123 -7.3260 2.00000 124 -7.1808 2.00000 125 -7.0640 2.00000 126 -7.0383 2.00000 127 -6.8638 2.00000 128 -6.8122 2.00000 129 -6.7291 2.00000 130 -6.6805 2.00000 131 -6.6148 2.00000 132 -6.6124 2.00000 133 -6.5273 2.00000 134 -6.5174 2.00000 135 -6.4564 2.00000 136 -6.4097 2.00000 137 -6.2981 2.00000 138 -6.2838 2.00000 139 -6.2681 2.00000 140 -6.2590 2.00000 141 -6.2334 2.00000 142 -6.1176 2.00000 143 -6.1071 2.00000 144 -6.0931 2.00000 145 -5.9282 2.00000 146 -5.9071 2.00000 147 -5.8826 2.00000 148 -5.8551 2.00000 149 -5.8445 2.00000 150 -5.7217 2.00000 151 -5.6752 2.00000 152 -5.6436 2.00000 153 -5.2735 2.00000 154 -5.2619 2.00000 155 -4.9765 2.00000 156 -4.9757 2.00000 157 -4.8675 2.00000 158 -4.7348 2.00000 159 -4.7112 2.00000 160 -4.6194 2.00000 161 -4.5885 2.00000 162 -4.5394 2.00000 163 -4.4423 2.00000 164 -4.3911 2.00000 165 -4.3300 2.00000 166 -4.2723 2.00000 167 -4.2509 2.00000 168 -4.1122 2.00000 169 -4.0919 2.00000 170 -3.9795 2.00000 171 -3.6923 2.00000 172 -3.6712 2.00000 173 -3.6092 2.00000 174 -3.4998 2.00000 175 -3.4954 2.00000 176 -3.4746 2.00000 177 -3.4387 2.00000 178 -3.4046 2.00000 179 -3.3474 2.00000 180 -3.3032 2.00000 181 -3.2208 2.00000 182 -3.2017 2.00000 183 -3.1473 2.00000 184 -3.1324 2.00000 185 -3.1193 2.00000 186 -3.1140 2.00000 187 -3.0656 2.00000 188 -3.0542 2.00000 189 -3.0460 2.00000 190 -3.0229 2.00000 191 -3.0167 2.00000 192 -2.9953 2.00000 193 -2.9887 2.00000 194 -2.8975 2.00000 195 -2.8488 2.00000 196 -2.8252 2.00000 197 -2.7954 2.00000 198 -2.7906 2.00000 199 -2.7529 2.00000 200 -2.7302 2.00000 201 -2.6947 2.00000 202 -2.6846 2.00000 203 -2.6699 2.00000 204 -2.6413 2.00000 205 -2.6164 2.00000 206 -2.5766 2.00000 207 -2.5548 2.00000 208 -2.5380 2.00000 209 -2.4719 2.00000 210 -2.4327 2.00000 211 -2.4080 2.00000 212 -2.3380 2.00000 213 -2.3319 2.00000 214 -2.2906 2.00000 215 -2.2676 2.00000 216 -2.2607 2.00000 217 -2.2240 2.00000 218 -2.2215 2.00000 219 -2.1878 2.00000 220 -2.1756 2.00000 221 -2.1399 2.00000 222 -2.0728 2.00000 223 -2.0621 2.00000 224 -1.9725 2.00000 225 -1.8633 2.00000 226 -1.8519 2.00000 227 -1.8406 2.00000 228 -1.8249 2.00000 229 -1.7223 2.00000 230 -1.6887 2.00000 231 -1.6028 2.00000 232 -1.5969 2.00000 233 -1.5737 2.00000 234 -1.5648 2.00000 235 -1.5501 2.00000 236 -1.5356 2.00000 237 -1.5011 2.00000 238 -1.4646 2.00000 239 -1.4323 2.00000 240 -1.4132 2.00000 241 -1.3587 2.00000 242 -1.3582 2.00000 243 -1.2885 2.00000 244 -1.2821 2.00000 245 -1.1816 2.00000 246 -1.1704 2.00000 247 -1.1400 2.00000 248 -1.0742 2.00000 249 -1.0564 2.00000 250 -1.0508 2.00000 251 -1.0228 2.00000 252 -1.0218 2.00000 253 -1.0141 2.00000 254 -1.0035 2.00000 255 -0.9929 2.00000 256 -0.9787 2.00000 257 -0.9223 2.00000 258 -0.9037 2.00000 259 -0.8772 2.00000 260 -0.8442 2.00000 261 -0.8163 2.00000 262 -0.8022 2.00000 263 -0.7760 2.00000 264 -0.7603 2.00000 265 -0.7368 2.00000 266 -0.7364 2.00000 267 -0.7025 2.00000 268 -0.6934 2.00000 269 -0.6869 2.00000 270 -0.6652 2.00000 271 -0.6599 2.00000 272 -0.6173 2.00000 273 -0.5935 2.00000 274 -0.5851 2.00000 275 -0.5384 2.00000 276 -0.4954 2.00000 277 -0.4758 2.00000 278 -0.4341 2.00000 279 -0.4179 2.00000 280 -0.3981 2.00000 281 4.8607 0.00000 282 4.8930 0.00000 283 5.3936 0.00000 284 5.6489 0.00000 285 6.0985 0.00000 286 6.2062 0.00000 287 6.2275 0.00000 288 6.2600 0.00000 289 6.7215 0.00000 290 6.8636 0.00000 291 6.9332 0.00000 292 6.9336 0.00000 293 7.1531 0.00000 294 7.2232 0.00000 295 7.2672 0.00000 296 7.3682 0.00000 297 7.3847 0.00000 298 7.4207 0.00000 299 7.4862 0.00000 300 7.5018 0.00000 301 7.5585 0.00000 302 7.6012 0.00000 303 7.6218 0.00000 304 7.7864 0.00000 305 7.7958 0.00000 306 7.8167 0.00000 307 7.8886 0.00000 308 7.8916 0.00000 309 7.9579 0.00000 310 7.9741 0.00000 311 8.0321 0.00000 312 8.0623 0.00000 313 8.0673 0.00000 314 8.1061 0.00000 315 8.1215 0.00000 316 8.2014 0.00000 317 8.2059 0.00000 318 8.2135 0.00000 319 8.2455 0.00000 320 8.2770 0.00000 321 8.3205 0.00000 322 8.3744 0.00000 323 8.3970 0.00000 324 8.4264 0.00000 325 8.4330 0.00000 326 8.4802 0.00000 327 8.5190 0.00000 328 8.5521 0.00000 329 8.6122 0.00000 330 8.6315 0.00000 331 8.6589 0.00000 332 8.6947 0.00000 333 8.7348 0.00000 334 8.8177 0.00000 335 8.8230 0.00000 336 8.8483 0.00000 337 8.8817 0.00000 338 8.9156 0.00000 339 8.9528 0.00000 340 8.9618 0.00000 341 9.0279 0.00000 342 9.0431 0.00000 343 9.0847 0.00000 344 9.1024 0.00000 345 9.1489 0.00000 346 9.1538 0.00000 347 9.1885 0.00000 348 9.2733 0.00000 349 9.2834 0.00000 350 9.3036 0.00000 351 9.3507 0.00000 352 9.3559 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9600 2.00000 2 -27.9600 2.00000 3 -27.6452 2.00000 4 -27.6450 2.00000 5 -27.6141 2.00000 6 -27.6138 2.00000 7 -27.6069 2.00000 8 -27.6069 2.00000 9 -23.3800 2.00000 10 -23.3731 2.00000 11 -23.3202 2.00000 12 -23.3128 2.00000 13 -23.1095 2.00000 14 -23.0995 2.00000 15 -23.0478 2.00000 16 -23.0442 2.00000 17 -21.2215 2.00000 18 -21.2165 2.00000 19 -20.7022 2.00000 20 -20.6987 2.00000 21 -19.9599 2.00000 22 -19.9593 2.00000 23 -19.9030 2.00000 24 -19.8437 2.00000 25 -19.8412 2.00000 26 -19.8331 2.00000 27 -19.8209 2.00000 28 -19.7657 2.00000 29 -19.7432 2.00000 30 -19.7432 2.00000 31 -19.6744 2.00000 32 -19.6720 2.00000 33 -19.6152 2.00000 34 -19.6151 2.00000 35 -19.5526 2.00000 36 -19.4655 2.00000 37 -19.4556 2.00000 38 -19.3804 2.00000 39 -19.2067 2.00000 40 -19.1511 2.00000 41 -19.1279 2.00000 42 -19.0824 2.00000 43 -19.0799 2.00000 44 -19.0781 2.00000 45 -19.0694 2.00000 46 -19.0642 2.00000 47 -19.0246 2.00000 48 -19.0228 2.00000 49 -19.0194 2.00000 50 -19.0151 2.00000 51 -18.9473 2.00000 52 -18.8789 2.00000 53 -18.8724 2.00000 54 -18.8653 2.00000 55 -18.8469 2.00000 56 -18.8073 2.00000 57 -18.8013 2.00000 58 -18.7972 2.00000 59 -18.7566 2.00000 60 -18.7527 2.00000 61 -18.7064 2.00000 62 -18.6996 2.00000 63 -13.4383 2.00000 64 -13.4367 2.00000 65 -13.1234 2.00000 66 -13.1233 2.00000 67 -12.9804 2.00000 68 -12.9794 2.00000 69 -12.8494 2.00000 70 -12.8459 2.00000 71 -11.4876 2.00000 72 -11.4872 2.00000 73 -11.4628 2.00000 74 -11.4592 2.00000 75 -11.4444 2.00000 76 -11.4444 2.00000 77 -11.2144 2.00000 78 -11.2112 2.00000 79 -11.1811 2.00000 80 -11.1804 2.00000 81 -11.1718 2.00000 82 -11.1662 2.00000 83 -11.1638 2.00000 84 -11.1552 2.00000 85 -11.1497 2.00000 86 -11.1452 2.00000 87 -11.1205 2.00000 88 -11.1157 2.00000 89 -11.1148 2.00000 90 -11.1074 2.00000 91 -11.1062 2.00000 92 -11.1009 2.00000 93 -11.0836 2.00000 94 -11.0820 2.00000 95 -9.3349 2.00000 96 -9.1084 2.00000 97 -9.0943 2.00000 98 -9.0902 2.00000 99 -9.0665 2.00000 100 -9.0177 2.00000 101 -8.9284 2.00000 102 -8.8086 2.00000 103 -8.7753 2.00000 104 -8.6937 2.00000 105 -8.6739 2.00000 106 -8.6267 2.00000 107 -7.8864 2.00000 108 -7.8766 2.00000 109 -7.8671 2.00000 110 -7.8642 2.00000 111 -7.7011 2.00000 112 -7.6744 2.00000 113 -7.6478 2.00000 114 -7.6140 2.00000 115 -7.5984 2.00000 116 -7.5233 2.00000 117 -7.5200 2.00000 118 -7.5037 2.00000 119 -7.4586 2.00000 120 -7.4438 2.00000 121 -7.4128 2.00000 122 -7.4090 2.00000 123 -7.3093 2.00000 124 -7.1911 2.00000 125 -7.0381 2.00000 126 -7.0302 2.00000 127 -6.8843 2.00000 128 -6.7801 2.00000 129 -6.7367 2.00000 130 -6.7019 2.00000 131 -6.6103 2.00000 132 -6.6083 2.00000 133 -6.5387 2.00000 134 -6.5009 2.00000 135 -6.4975 2.00000 136 -6.3984 2.00000 137 -6.2854 2.00000 138 -6.2735 2.00000 139 -6.2713 2.00000 140 -6.2573 2.00000 141 -6.2305 2.00000 142 -6.1459 2.00000 143 -6.0904 2.00000 144 -6.0839 2.00000 145 -5.9438 2.00000 146 -5.9084 2.00000 147 -5.8858 2.00000 148 -5.8358 2.00000 149 -5.8321 2.00000 150 -5.7228 2.00000 151 -5.6681 2.00000 152 -5.6613 2.00000 153 -5.3163 2.00000 154 -5.2152 2.00000 155 -5.0051 2.00000 156 -4.9535 2.00000 157 -4.8427 2.00000 158 -4.8019 2.00000 159 -4.6796 2.00000 160 -4.5901 2.00000 161 -4.5883 2.00000 162 -4.4818 2.00000 163 -4.4759 2.00000 164 -4.4686 2.00000 165 -4.3122 2.00000 166 -4.2836 2.00000 167 -4.2613 2.00000 168 -4.1028 2.00000 169 -4.0696 2.00000 170 -3.9688 2.00000 171 -3.7205 2.00000 172 -3.6756 2.00000 173 -3.5961 2.00000 174 -3.5096 2.00000 175 -3.5048 2.00000 176 -3.4784 2.00000 177 -3.4207 2.00000 178 -3.4074 2.00000 179 -3.3568 2.00000 180 -3.3004 2.00000 181 -3.1933 2.00000 182 -3.1489 2.00000 183 -3.1464 2.00000 184 -3.1397 2.00000 185 -3.1251 2.00000 186 -3.1050 2.00000 187 -3.0627 2.00000 188 -3.0432 2.00000 189 -3.0389 2.00000 190 -3.0364 2.00000 191 -3.0192 2.00000 192 -2.9965 2.00000 193 -2.9628 2.00000 194 -2.9616 2.00000 195 -2.8826 2.00000 196 -2.8074 2.00000 197 -2.7895 2.00000 198 -2.7526 2.00000 199 -2.7363 2.00000 200 -2.7276 2.00000 201 -2.7252 2.00000 202 -2.6882 2.00000 203 -2.6625 2.00000 204 -2.6427 2.00000 205 -2.6347 2.00000 206 -2.5814 2.00000 207 -2.5459 2.00000 208 -2.5442 2.00000 209 -2.4567 2.00000 210 -2.4546 2.00000 211 -2.3977 2.00000 212 -2.3789 2.00000 213 -2.3146 2.00000 214 -2.3078 2.00000 215 -2.2744 2.00000 216 -2.2330 2.00000 217 -2.2081 2.00000 218 -2.1998 2.00000 219 -2.1929 2.00000 220 -2.1734 2.00000 221 -2.1708 2.00000 222 -2.0733 2.00000 223 -2.0540 2.00000 224 -1.9691 2.00000 225 -1.8764 2.00000 226 -1.8572 2.00000 227 -1.8437 2.00000 228 -1.8239 2.00000 229 -1.7194 2.00000 230 -1.6757 2.00000 231 -1.6013 2.00000 232 -1.5937 2.00000 233 -1.5814 2.00000 234 -1.5527 2.00000 235 -1.5475 2.00000 236 -1.5283 2.00000 237 -1.5264 2.00000 238 -1.4557 2.00000 239 -1.4382 2.00000 240 -1.4162 2.00000 241 -1.3743 2.00000 242 -1.3510 2.00000 243 -1.3092 2.00000 244 -1.2733 2.00000 245 -1.1779 2.00000 246 -1.1773 2.00000 247 -1.0955 2.00000 248 -1.0887 2.00000 249 -1.0635 2.00000 250 -1.0537 2.00000 251 -1.0366 2.00000 252 -1.0277 2.00000 253 -1.0253 2.00000 254 -1.0063 2.00000 255 -0.9992 2.00000 256 -0.9501 2.00000 257 -0.9012 2.00000 258 -0.8956 2.00000 259 -0.8708 2.00000 260 -0.8602 2.00000 261 -0.8188 2.00000 262 -0.7919 2.00000 263 -0.7647 2.00000 264 -0.7626 2.00000 265 -0.7351 2.00000 266 -0.7316 2.00000 267 -0.7209 2.00000 268 -0.7175 2.00000 269 -0.6803 2.00000 270 -0.6781 2.00000 271 -0.6319 2.00000 272 -0.6183 2.00000 273 -0.5941 2.00000 274 -0.5822 2.00000 275 -0.5216 2.00000 276 -0.5127 2.00000 277 -0.5064 2.00000 278 -0.4296 2.00000 279 -0.4256 2.00000 280 -0.3748 2.00000 281 4.8897 0.00000 282 4.9334 0.00000 283 5.4992 0.00000 284 5.6877 0.00000 285 5.7581 0.00000 286 5.9195 0.00000 287 6.4864 0.00000 288 6.4877 0.00000 289 6.5960 0.00000 290 6.6991 0.00000 291 6.9749 0.00000 292 7.0653 0.00000 293 7.1957 0.00000 294 7.2274 0.00000 295 7.2472 0.00000 296 7.2669 0.00000 297 7.4073 0.00000 298 7.4189 0.00000 299 7.4615 0.00000 300 7.4978 0.00000 301 7.6623 0.00000 302 7.7158 0.00000 303 7.7691 0.00000 304 7.7732 0.00000 305 7.8209 0.00000 306 7.8543 0.00000 307 7.8759 0.00000 308 7.8995 0.00000 309 7.9332 0.00000 310 7.9477 0.00000 311 8.0024 0.00000 312 8.0903 0.00000 313 8.1008 0.00000 314 8.1129 0.00000 315 8.1146 0.00000 316 8.1170 0.00000 317 8.1823 0.00000 318 8.2198 0.00000 319 8.2336 0.00000 320 8.2656 0.00000 321 8.2800 0.00000 322 8.3461 0.00000 323 8.3784 0.00000 324 8.3863 0.00000 325 8.4537 0.00000 326 8.4733 0.00000 327 8.6127 0.00000 328 8.6148 0.00000 329 8.6213 0.00000 330 8.6752 0.00000 331 8.6790 0.00000 332 8.6832 0.00000 333 8.6930 0.00000 334 8.7306 0.00000 335 8.7817 0.00000 336 8.7951 0.00000 337 8.8214 0.00000 338 8.8484 0.00000 339 8.9109 0.00000 340 8.9244 0.00000 341 9.0061 0.00000 342 9.1146 0.00000 343 9.1283 0.00000 344 9.1755 0.00000 345 9.2156 0.00000 346 9.2192 0.00000 347 9.2225 0.00000 348 9.2658 0.00000 349 9.2766 0.00000 350 9.2825 0.00000 351 9.2958 0.00000 352 9.3080 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.157 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.157 -2.165 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.718 0.000 -0.000 -16.473 0.000 -0.000 -0.000 -0.001 0.000 -16.722 0.001 0.000 -16.476 0.001 -0.002 -0.003 -0.000 0.001 -16.720 -0.000 0.001 -16.474 0.000 0.000 -16.473 0.000 -0.000 -16.223 0.000 -0.000 -0.000 -0.001 0.000 -16.476 0.001 0.000 -16.227 0.001 -0.002 -0.003 -0.000 0.001 -16.474 -0.000 0.001 -16.225 -0.000 -0.000 -0.003 -0.000 0.000 -0.003 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.009 -0.048 0.000 0.010 0.049 0.000 0.000 0.001 -0.000 0.000 -0.006 0.221 0.000 0.069 0.113 0.000 -0.062 -0.083 0.000 0.000 -0.000 -0.002 0.000 0.000 0.000 3.395 0.000 0.000 -1.365 0.000 0.000 0.045 0.007 0.000 0.000 0.000 -0.009 0.069 0.000 3.204 -0.057 0.000 -1.217 0.060 0.000 0.000 0.035 -0.005 -0.011 -0.048 0.113 0.000 -0.057 3.348 0.000 0.060 -1.334 0.000 0.000 -0.033 -0.021 0.013 0.000 0.000 -1.365 0.000 0.000 1.346 0.000 0.000 -0.035 -0.007 0.000 0.000 0.000 0.010 -0.062 0.000 -1.217 0.060 0.000 1.239 -0.063 0.000 0.000 -0.029 0.009 0.010 0.049 -0.083 0.000 0.060 -1.334 0.000 -0.063 1.330 0.000 0.000 0.026 0.018 -0.007 0.000 0.000 0.045 0.000 0.000 -0.035 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.035 -0.033 0.000 -0.029 0.026 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.002 0.000 -0.005 -0.021 0.000 0.009 0.018 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.011 0.013 0.000 0.010 -0.007 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2960459 Edisp (eV): -12.17409 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1146.69808 1146.69808 1146.69808 Ewald -5167.26820 -7738.97149 -7994.80485 0.00000 -0.00000 180.40309 Hartree 5784.12233 4096.63943 4252.08065 -0.00002 -0.00000 146.04465 E(xc) -2509.46846 -2514.03440 -2515.90435 0.00016 0.00001 0.62448 Local -8788.26660 -4755.49986 -4727.20125 0.00179 0.00006 -325.40038 n-local -688.60919 -697.24003 -700.18538 -0.01188 -0.00088 -0.55205 augment 151.85018 165.95407 169.09541 -0.00110 -0.00023 0.63488 Kinetic 10088.19509 10317.86849 10385.49077 0.06387 0.00667 -2.96581 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.28688 -13.78201 -14.17974 -0.00000 0.00000 0.00131 ------------------------------------------------------------------------------------- Total 3.96635 7.63228 1.08934 0.00000 0.00000 -1.20983 in kB 4.22012 8.12061 1.15904 0.00000 0.00000 -1.28724 external pressure = 4.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1505.83 direct lattice vectors reciprocal lattice vectors 19.583541037 0.000000000 0.084236299 0.051045547 -0.061440015 0.004124478 9.791770519 8.138018865 0.042118149 0.000000000 0.122880030 0.000000000 -0.763178952 0.000000000 9.445288647 -0.000455242 0.000000000 0.105836106 length of vectors 19.583722203 12.732159867 9.476070902 0.079984590 0.122880030 0.105837085 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.144E+03 0.772E-06 0.521E+02 0.143E+03 0.143E-10 -.524E+02 0.122E+01 0.000E+00 0.295E+00 0.139E-01 0.327E-06 0.211E-02 0.144E+03 -.772E-06 -.521E+02 -.143E+03 -.139E-10 0.524E+02 -.122E+01 0.000E+00 -.295E+00 -.139E-01 -.327E-06 -.211E-02 -.154E+03 -.400E-05 0.555E+02 0.152E+03 -.242E-11 -.556E+02 0.115E+01 -.847E-21 0.183E-01 -.144E-01 -.341E-06 -.423E-02 0.154E+03 0.400E-05 -.555E+02 -.152E+03 0.396E-11 0.556E+02 -.115E+01 0.847E-21 -.183E-01 0.144E-01 0.341E-06 0.423E-02 -.404E+02 -.891E+02 -.567E+02 0.398E+02 0.881E+02 0.571E+02 0.554E+00 0.984E+00 -.334E+00 0.678E-03 -.665E-02 -.400E-02 0.404E+02 -.891E+02 0.567E+02 -.398E+02 0.881E+02 -.571E+02 -.554E+00 0.984E+00 0.334E+00 -.678E-03 -.665E-02 0.400E-02 0.404E+02 0.891E+02 0.567E+02 -.398E+02 -.881E+02 -.571E+02 -.554E+00 -.984E+00 0.334E+00 -.678E-03 0.665E-02 0.400E-02 -.404E+02 0.891E+02 -.567E+02 0.398E+02 -.881E+02 0.571E+02 0.554E+00 -.984E+00 -.334E+00 0.678E-03 0.665E-02 -.400E-02 -.410E-15 0.572E-14 -.286E-11 -.396E-12 0.883E-12 0.406E-12 -.310E-24 0.000E+00 0.000E+00 0.434E-12 0.131E-12 -.294E-12 -.401E-13 0.104E-12 0.153E-13 0.497E-13 0.286E-12 -.423E-13 0.827E-24 0.000E+00 0.000E+00 -.380E-12 -.193E-12 -.725E-12 -.700E-13 -.229E-13 -.270E-13 0.523E-13 -.456E-12 -.320E-12 -.155E-24 0.000E+00 0.000E+00 -.113E-12 0.120E-12 -.890E-12 -.815E-12 -.100E-12 0.218E-11 0.102E-11 0.191E-12 -.381E-12 -.305E-23 0.000E+00 -.827E-24 -.411E-12 -.288E-14 0.197E-11 0.484E+00 0.316E+01 -.428E+01 -.529E+00 -.275E+01 0.385E+01 0.372E-02 -.425E+00 0.441E+00 -.154E-03 -.417E-02 0.617E-03 -.484E+00 0.316E+01 0.428E+01 0.529E+00 -.275E+01 -.385E+01 -.372E-02 -.425E+00 -.441E+00 0.153E-03 -.417E-02 -.617E-03 -.484E+00 -.316E+01 0.428E+01 0.529E+00 0.275E+01 -.385E+01 -.372E-02 0.425E+00 -.441E+00 0.154E-03 0.417E-02 -.617E-03 0.484E+00 -.316E+01 -.428E+01 -.529E+00 0.275E+01 0.385E+01 0.372E-02 0.425E+00 0.441E+00 -.153E-03 0.417E-02 0.617E-03 -.469E+02 -.546E+00 0.808E+00 0.458E+02 -.791E+00 -.126E+01 0.986E+00 0.109E+01 0.469E+00 -.386E-02 -.128E-01 -.188E-02 0.469E+02 -.546E+00 -.808E+00 -.458E+02 -.791E+00 0.126E+01 -.986E+00 0.109E+01 -.469E+00 0.386E-02 -.128E-01 0.188E-02 0.469E+02 0.546E+00 -.808E+00 -.458E+02 0.791E+00 0.126E+01 -.986E+00 -.109E+01 -.469E+00 0.386E-02 0.128E-01 0.188E-02 -.469E+02 0.546E+00 0.808E+00 0.458E+02 0.791E+00 -.126E+01 0.986E+00 -.109E+01 0.469E+00 -.386E-02 0.128E-01 -.188E-02 0.543E+02 0.417E+01 0.865E+01 -.565E+02 -.328E+01 -.760E+01 0.218E+01 -.863E+00 -.114E+01 0.997E-02 -.621E-02 0.234E-02 -.543E+02 0.417E+01 -.865E+01 0.565E+02 -.328E+01 0.760E+01 -.218E+01 -.863E+00 0.114E+01 -.997E-02 -.621E-02 -.234E-02 -.543E+02 -.417E+01 -.865E+01 0.565E+02 0.328E+01 0.760E+01 -.218E+01 0.863E+00 0.114E+01 -.997E-02 0.621E-02 -.234E-02 0.543E+02 -.417E+01 0.865E+01 -.565E+02 0.328E+01 -.760E+01 0.218E+01 0.863E+00 -.114E+01 0.997E-02 0.621E-02 0.234E-02 0.944E+01 -.135E-05 -.574E+02 -.968E+01 -.433E-12 0.577E+02 0.204E+00 0.000E+00 -.229E+00 -.125E-01 -.381E-06 0.862E-03 -.944E+01 0.135E-05 0.574E+02 0.968E+01 0.145E-11 -.577E+02 -.204E+00 0.000E+00 0.229E+00 0.125E-01 0.381E-06 -.862E-03 0.124E+01 -.168E-05 0.827E+02 -.116E+01 0.796E-11 -.831E+02 -.177E+00 0.000E+00 0.362E+00 -.133E-01 -.103E-06 -.358E-02 -.124E+01 0.168E-05 -.827E+02 0.116E+01 -.555E-11 0.831E+02 0.177E+00 0.000E+00 -.362E+00 0.133E-01 0.103E-06 0.358E-02 0.941E+01 -.802E+02 0.275E+02 -.949E+01 0.804E+02 -.279E+02 0.603E-01 -.141E-01 0.393E+00 0.273E-02 -.346E-02 0.292E-02 -.941E+01 -.802E+02 -.275E+02 0.949E+01 0.804E+02 0.279E+02 -.603E-01 -.141E-01 -.393E+00 -.273E-02 -.346E-02 -.292E-02 -.941E+01 0.802E+02 -.275E+02 0.949E+01 -.804E+02 0.279E+02 -.603E-01 0.141E-01 -.393E+00 -.273E-02 0.346E-02 -.292E-02 0.941E+01 0.802E+02 0.275E+02 -.949E+01 -.804E+02 -.279E+02 0.603E-01 0.141E-01 0.393E+00 0.273E-02 0.346E-02 0.292E-02 0.128E+02 -.186E+03 0.123E+03 -.233E+02 0.221E+03 -.146E+03 0.105E+02 -.341E+02 0.230E+02 -.187E-02 -.146E-01 0.151E-02 -.128E+02 -.186E+03 -.123E+03 0.233E+02 0.221E+03 0.146E+03 -.105E+02 -.341E+02 -.230E+02 0.187E-02 -.146E-01 -.151E-02 -.128E+02 0.186E+03 -.123E+03 0.233E+02 -.221E+03 0.146E+03 -.105E+02 0.341E+02 -.230E+02 0.187E-02 0.146E-01 -.151E-02 0.128E+02 0.186E+03 0.123E+03 -.233E+02 -.221E+03 -.146E+03 0.105E+02 0.341E+02 0.230E+02 -.187E-02 0.146E-01 0.151E-02 0.106E+02 0.192E+03 0.128E+03 -.199E+02 -.226E+03 -.154E+03 0.935E+01 0.336E+02 0.256E+02 -.204E-03 -.572E-02 0.553E-02 -.106E+02 0.192E+03 -.128E+03 0.199E+02 -.226E+03 0.154E+03 -.935E+01 0.336E+02 -.256E+02 0.204E-03 -.572E-02 -.553E-02 -.106E+02 -.192E+03 -.128E+03 0.199E+02 0.226E+03 0.154E+03 -.935E+01 -.336E+02 -.256E+02 0.204E-03 0.572E-02 -.553E-02 0.106E+02 -.192E+03 0.128E+03 -.199E+02 0.226E+03 -.154E+03 0.935E+01 -.336E+02 0.256E+02 -.204E-03 0.572E-02 0.553E-02 0.315E+02 0.292E+02 -.214E+03 -.435E+02 -.350E+02 0.254E+03 0.120E+02 0.589E+01 -.394E+02 -.150E-02 -.828E-02 -.469E-02 -.315E+02 0.292E+02 0.214E+03 0.435E+02 -.350E+02 -.254E+03 -.120E+02 0.589E+01 0.394E+02 0.150E-02 -.828E-02 0.469E-02 -.315E+02 -.292E+02 0.214E+03 0.435E+02 0.350E+02 -.254E+03 -.120E+02 -.589E+01 0.394E+02 0.150E-02 0.828E-02 0.469E-02 0.315E+02 -.292E+02 -.214E+03 -.435E+02 0.350E+02 0.254E+03 0.120E+02 -.589E+01 -.394E+02 -.150E-02 0.828E-02 -.469E-02 -.102E+01 -.208E+03 0.858E+02 -.720E+01 0.245E+03 -.101E+03 0.818E+01 -.364E+02 0.149E+02 -.530E-03 -.776E-02 -.236E-03 0.102E+01 -.208E+03 -.858E+02 0.720E+01 0.245E+03 0.101E+03 -.818E+01 -.364E+02 -.149E+02 0.530E-03 -.776E-02 0.236E-03 0.102E+01 0.208E+03 -.858E+02 0.720E+01 -.245E+03 0.101E+03 -.818E+01 0.364E+02 -.149E+02 0.530E-03 0.776E-02 0.236E-03 -.102E+01 0.208E+03 0.858E+02 -.720E+01 -.245E+03 -.101E+03 0.818E+01 0.364E+02 0.149E+02 -.530E-03 0.776E-02 -.236E-03 0.650E+01 0.198E+03 0.101E+03 -.162E+02 -.233E+03 -.118E+03 0.965E+01 0.343E+02 0.166E+02 -.527E-02 0.650E-03 0.319E-03 -.650E+01 0.198E+03 -.101E+03 0.162E+02 -.233E+03 0.118E+03 -.965E+01 0.343E+02 -.166E+02 0.527E-02 0.649E-03 -.319E-03 -.650E+01 -.198E+03 -.101E+03 0.162E+02 0.233E+03 0.118E+03 -.965E+01 -.343E+02 -.166E+02 0.527E-02 -.650E-03 -.319E-03 0.650E+01 -.198E+03 0.101E+03 -.162E+02 0.233E+03 -.118E+03 0.965E+01 -.343E+02 0.166E+02 -.527E-02 -.649E-03 0.319E-03 0.184E+02 -.171E+02 -.219E+03 -.299E+02 0.216E+02 0.256E+03 0.115E+02 -.446E+01 -.371E+02 -.285E-02 -.117E-01 -.555E-03 -.184E+02 -.171E+02 0.219E+03 0.299E+02 0.216E+02 -.256E+03 -.115E+02 -.446E+01 0.371E+02 0.285E-02 -.117E-01 0.554E-03 -.184E+02 0.171E+02 0.219E+03 0.299E+02 -.216E+02 -.256E+03 -.115E+02 0.446E+01 0.371E+02 0.285E-02 0.117E-01 0.555E-03 0.184E+02 0.171E+02 -.219E+03 -.299E+02 -.216E+02 0.256E+03 0.115E+02 0.446E+01 -.371E+02 -.285E-02 0.117E-01 -.554E-03 -.249E+03 -.468E+02 -.103E+02 0.289E+03 0.528E+02 0.139E+02 -.403E+02 -.598E+01 -.354E+01 0.303E-02 -.364E-02 -.795E-03 0.249E+03 -.468E+02 0.103E+02 -.289E+03 0.528E+02 -.139E+02 0.403E+02 -.598E+01 0.354E+01 -.303E-02 -.364E-02 0.795E-03 0.249E+03 0.468E+02 0.103E+02 -.289E+03 -.528E+02 -.139E+02 0.403E+02 0.598E+01 0.354E+01 -.303E-02 0.364E-02 0.795E-03 -.249E+03 0.468E+02 -.103E+02 0.289E+03 -.528E+02 0.139E+02 -.403E+02 0.598E+01 -.354E+01 0.303E-02 0.364E-02 -.795E-03 -.281E+03 0.186E+02 -.589E+01 0.328E+03 -.192E+02 0.761E+01 -.468E+02 0.603E+00 -.174E+01 -.497E-02 -.496E-02 -.525E-03 0.281E+03 0.186E+02 0.589E+01 -.328E+03 -.192E+02 -.761E+01 0.468E+02 0.603E+00 0.174E+01 0.497E-02 -.496E-02 0.525E-03 0.281E+03 -.186E+02 0.589E+01 -.328E+03 0.192E+02 -.761E+01 0.468E+02 -.603E+00 0.174E+01 0.497E-02 0.496E-02 0.525E-03 -.281E+03 -.186E+02 -.589E+01 0.328E+03 0.192E+02 0.761E+01 -.468E+02 -.603E+00 -.174E+01 -.497E-02 0.496E-02 -.525E-03 -.196E+02 0.103E-04 -.102E+03 0.631E+01 0.129E-10 0.654E+02 0.134E+02 0.678E-20 0.369E+02 0.543E-02 -.268E-06 0.671E-02 0.196E+02 -.103E-04 0.102E+03 -.631E+01 -.111E-10 -.654E+02 -.134E+02 -.678E-20 -.369E+02 -.543E-02 0.268E-06 -.671E-02 0.222E+02 -.369E-05 -.790E+02 -.271E+02 0.898E-11 0.434E+02 0.518E+01 0.000E+00 0.354E+02 0.129E-01 0.189E-06 -.818E-02 -.222E+02 0.369E-05 0.790E+02 0.271E+02 -.399E-11 -.434E+02 -.518E+01 0.000E+00 -.354E+02 -.129E-01 -.189E-06 0.818E-02 0.231E+02 0.555E+02 0.434E+01 -.263E+02 -.220E+02 -.133E+02 0.345E+01 -.334E+02 0.903E+01 -.508E-02 0.694E-03 -.982E-03 -.231E+02 0.555E+02 -.434E+01 0.263E+02 -.220E+02 0.133E+02 -.345E+01 -.334E+02 -.903E+01 0.508E-02 0.694E-03 0.982E-03 -.231E+02 -.555E+02 -.434E+01 0.263E+02 0.220E+02 0.133E+02 -.345E+01 0.334E+02 -.903E+01 0.508E-02 -.694E-03 0.982E-03 0.231E+02 -.555E+02 0.434E+01 -.263E+02 0.220E+02 -.133E+02 0.345E+01 0.334E+02 0.903E+01 -.508E-02 -.694E-03 -.982E-03 -.111E+02 -.895E+02 0.985E+02 -.643E+01 0.618E+02 -.123E+03 0.176E+02 0.278E+02 0.245E+02 0.596E-02 -.178E-01 0.488E-02 0.111E+02 -.895E+02 -.985E+02 0.643E+01 0.618E+02 0.123E+03 -.176E+02 0.278E+02 -.245E+02 -.596E-02 -.178E-01 -.488E-02 0.111E+02 0.895E+02 -.985E+02 0.643E+01 -.618E+02 0.123E+03 -.176E+02 -.278E+02 -.245E+02 -.596E-02 0.178E-01 -.488E-02 -.111E+02 0.895E+02 0.985E+02 -.643E+01 -.618E+02 -.123E+03 0.176E+02 -.278E+02 0.245E+02 0.596E-02 0.178E-01 0.488E-02 -.235E+02 0.679E+02 0.112E+03 0.159E+02 -.334E+02 -.134E+03 0.746E+01 -.341E+02 0.219E+02 0.460E-02 0.245E-02 0.324E-02 0.235E+02 0.679E+02 -.112E+03 -.159E+02 -.334E+02 0.134E+03 -.746E+01 -.341E+02 -.219E+02 -.460E-02 0.245E-02 -.324E-02 0.235E+02 -.679E+02 -.112E+03 -.159E+02 0.334E+02 0.134E+03 -.746E+01 0.341E+02 -.219E+02 -.460E-02 -.245E-02 -.324E-02 -.235E+02 -.679E+02 0.112E+03 0.159E+02 0.334E+02 -.134E+03 0.746E+01 0.341E+02 0.219E+02 0.460E-02 -.245E-02 0.324E-02 -.193E+02 0.458E+02 -.348E+02 0.411E+02 -.255E+02 0.499E+02 -.217E+02 -.204E+02 -.151E+02 -.644E-02 -.150E-02 -.256E-02 0.193E+02 0.458E+02 0.348E+02 -.411E+02 -.255E+02 -.499E+02 0.217E+02 -.204E+02 0.151E+02 0.644E-02 -.150E-02 0.256E-02 0.193E+02 -.458E+02 0.348E+02 -.411E+02 0.255E+02 -.499E+02 0.217E+02 0.204E+02 0.151E+02 0.644E-02 0.150E-02 0.256E-02 -.193E+02 -.458E+02 -.348E+02 0.411E+02 0.255E+02 0.499E+02 -.217E+02 0.204E+02 -.151E+02 -.644E-02 0.150E-02 -.256E-02 0.792E+01 -.700E-05 -.520E+02 -.366E+02 0.966E-11 0.307E+02 0.288E+02 0.271E-19 0.214E+02 0.870E-02 0.399E-06 -.313E-02 -.792E+01 0.700E-05 0.520E+02 0.366E+02 -.717E-11 -.307E+02 -.288E+02 -.271E-19 -.214E+02 -.870E-02 -.399E-06 0.313E-02 -.777E+02 0.574E-05 -.398E+02 0.860E+02 0.132E-11 0.414E+02 -.793E+01 0.847E-21 -.166E+01 -.244E-02 -.668E-07 -.356E-03 0.777E+02 -.574E-05 0.398E+02 -.860E+02 -.104E-11 -.414E+02 0.793E+01 -.847E-21 0.166E+01 0.244E-02 0.668E-07 0.356E-03 0.322E+02 0.204E-05 -.887E+02 -.366E+02 0.255E-11 0.962E+02 0.421E+01 0.000E+00 -.732E+01 0.296E-03 -.104E-07 -.540E-03 -.322E+02 -.204E-05 0.887E+02 0.366E+02 -.213E-11 -.962E+02 -.421E+01 0.000E+00 0.732E+01 -.296E-03 0.104E-07 0.540E-03 -.500E+02 -.831E-06 -.280E+02 0.561E+02 0.196E-11 0.301E+02 -.628E+01 0.000E+00 -.185E+01 0.357E-03 0.232E-08 -.114E-02 0.500E+02 0.831E-06 0.280E+02 -.561E+02 -.934E-12 -.301E+02 0.628E+01 0.000E+00 0.185E+01 -.357E-03 -.232E-08 0.114E-02 0.500E+02 0.239E-06 -.844E+02 -.550E+02 0.759E-12 0.914E+02 0.491E+01 0.169E-20 -.687E+01 0.112E-03 0.412E-07 -.538E-03 -.500E+02 -.239E-06 0.844E+02 0.550E+02 -.361E-12 -.914E+02 -.491E+01 -.169E-20 0.687E+01 -.112E-03 -.412E-07 0.538E-03 -.387E+02 0.302E+02 -.450E+02 0.432E+02 -.324E+02 0.497E+02 -.466E+01 0.213E+01 -.479E+01 -.106E-02 0.213E-03 -.547E-03 0.387E+02 0.302E+02 0.450E+02 -.432E+02 -.324E+02 -.497E+02 0.466E+01 0.213E+01 0.479E+01 0.106E-02 0.213E-03 0.547E-03 0.387E+02 -.302E+02 0.450E+02 -.432E+02 0.324E+02 -.497E+02 0.466E+01 -.213E+01 0.479E+01 0.106E-02 -.213E-03 0.547E-03 -.387E+02 -.302E+02 -.450E+02 0.432E+02 0.324E+02 0.497E+02 -.466E+01 -.213E+01 -.479E+01 -.106E-02 -.213E-03 -.547E-03 0.450E+02 0.653E+02 0.206E+02 -.497E+02 -.716E+02 -.225E+02 0.477E+01 0.609E+01 0.190E+01 -.152E-02 -.563E-03 -.273E-03 -.450E+02 0.653E+02 -.206E+02 0.497E+02 -.716E+02 0.225E+02 -.477E+01 0.609E+01 -.190E+01 0.152E-02 -.563E-03 0.273E-03 -.450E+02 -.653E+02 -.206E+02 0.497E+02 0.716E+02 0.225E+02 -.477E+01 -.609E+01 -.190E+01 0.152E-02 0.563E-03 0.273E-03 0.450E+02 -.653E+02 0.206E+02 -.497E+02 0.716E+02 -.225E+02 0.477E+01 -.609E+01 0.190E+01 -.152E-02 0.563E-03 -.273E-03 -.712E+02 -.322E+02 0.144E+02 0.789E+02 0.334E+02 -.149E+02 -.750E+01 -.136E+01 0.458E+00 0.246E-03 -.224E-02 0.399E-03 0.712E+02 -.322E+02 -.144E+02 -.789E+02 0.334E+02 0.149E+02 0.750E+01 -.136E+01 -.458E+00 -.246E-03 -.224E-02 -.399E-03 0.712E+02 0.322E+02 -.144E+02 -.789E+02 -.334E+02 0.149E+02 0.750E+01 0.136E+01 -.458E+00 -.246E-03 0.224E-02 -.399E-03 -.712E+02 0.322E+02 0.144E+02 0.789E+02 -.334E+02 -.149E+02 -.750E+01 0.136E+01 0.458E+00 0.246E-03 0.224E-02 0.399E-03 0.222E+02 -.586E+02 -.150E+02 -.258E+02 0.643E+02 0.199E+02 0.349E+01 -.588E+01 -.453E+01 0.178E-03 -.220E-02 0.756E-03 -.222E+02 -.586E+02 0.150E+02 0.258E+02 0.643E+02 -.199E+02 -.349E+01 -.588E+01 0.453E+01 -.178E-03 -.220E-02 -.756E-03 -.222E+02 0.586E+02 0.150E+02 0.258E+02 -.643E+02 -.199E+02 -.349E+01 0.588E+01 0.453E+01 -.178E-03 0.220E-02 -.756E-03 0.222E+02 0.586E+02 -.150E+02 -.258E+02 -.643E+02 0.199E+02 0.349E+01 0.588E+01 -.453E+01 0.178E-03 0.220E-02 0.756E-03 -.698E+02 0.456E+02 0.170E+02 0.770E+02 -.495E+02 -.173E+02 -.717E+01 0.380E+01 0.285E+00 -.963E-03 -.174E-03 -.132E-03 0.698E+02 0.456E+02 -.170E+02 -.770E+02 -.495E+02 0.173E+02 0.717E+01 0.380E+01 -.285E+00 0.962E-03 -.174E-03 0.132E-03 0.698E+02 -.456E+02 -.170E+02 -.770E+02 0.495E+02 0.173E+02 0.717E+01 -.380E+01 -.285E+00 0.963E-03 0.174E-03 0.132E-03 -.698E+02 -.456E+02 0.170E+02 0.770E+02 0.495E+02 -.173E+02 -.717E+01 -.380E+01 0.285E+00 -.962E-03 0.174E-03 -.132E-03 0.445E+02 0.501E+02 -.652E+01 -.500E+02 -.548E+02 0.107E+02 0.551E+01 0.481E+01 -.388E+01 0.215E-03 -.462E-03 0.166E-03 -.445E+02 0.501E+02 0.652E+01 0.500E+02 -.548E+02 -.107E+02 -.551E+01 0.481E+01 0.388E+01 -.215E-03 -.462E-03 -.166E-03 -.445E+02 -.501E+02 0.652E+01 0.500E+02 0.548E+02 -.107E+02 -.551E+01 -.481E+01 0.388E+01 -.215E-03 0.462E-03 -.166E-03 0.445E+02 -.501E+02 -.652E+01 -.500E+02 0.548E+02 0.107E+02 0.551E+01 -.481E+01 -.388E+01 0.215E-03 0.462E-03 0.166E-03 -.223E+01 0.818E+02 0.173E+00 0.287E+01 -.895E+02 -.113E+01 -.621E+00 0.767E+01 0.102E+01 -.147E-02 0.150E-03 0.860E-04 0.223E+01 0.818E+02 -.173E+00 -.287E+01 -.895E+02 0.113E+01 0.621E+00 0.767E+01 -.102E+01 0.147E-02 0.150E-03 -.860E-04 0.223E+01 -.818E+02 -.173E+00 -.287E+01 0.895E+02 0.113E+01 0.621E+00 -.767E+01 -.102E+01 0.147E-02 -.150E-03 -.860E-04 -.223E+01 -.818E+02 0.173E+00 0.287E+01 0.895E+02 -.113E+01 -.621E+00 -.767E+01 0.102E+01 -.147E-02 -.150E-03 0.860E-04 0.451E+02 -.136E+02 0.220E+02 -.521E+02 0.159E+02 -.260E+02 0.681E+01 -.225E+01 0.382E+01 -.877E-03 -.873E-03 0.157E-03 -.451E+02 -.136E+02 -.220E+02 0.521E+02 0.159E+02 0.260E+02 -.681E+01 -.225E+01 -.382E+01 0.877E-03 -.873E-03 -.157E-03 -.451E+02 0.136E+02 -.220E+02 0.521E+02 -.159E+02 0.260E+02 -.681E+01 0.225E+01 -.382E+01 0.877E-03 0.873E-03 -.157E-03 0.451E+02 0.136E+02 0.220E+02 -.521E+02 -.159E+02 -.260E+02 0.681E+01 0.225E+01 0.382E+01 -.877E-03 0.873E-03 0.157E-03 -.631E+02 -.381E-05 0.174E+02 0.704E+02 0.956E-12 -.202E+02 -.719E+01 0.000E+00 0.257E+01 0.125E-02 0.714E-07 -.313E-03 0.631E+02 0.381E-05 -.174E+02 -.704E+02 -.687E-12 0.202E+02 0.719E+01 0.000E+00 -.257E+01 -.125E-02 -.714E-07 0.313E-03 0.390E+01 0.121E-06 -.802E+02 -.383E+01 0.103E-11 0.886E+02 -.198E+00 -.169E-20 -.817E+01 0.122E-02 -.239E-08 0.255E-03 -.390E+01 -.121E-06 0.802E+02 0.383E+01 -.894E-12 -.886E+02 0.198E+00 0.169E-20 0.817E+01 -.122E-02 0.239E-08 -.255E-03 ----------------------------------------------------------------------------------------------- -.275E-10 -.359E-10 0.171E-09 0.258E-12 0.605E-12 0.256E-12 0.860E-15 -.178E-13 0.355E-14 -.789E-11 0.154E-11 -.236E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24436 0.00000 4.02164 0.102163 -0.000000 0.025520 5.57601 0.00000 5.50789 -0.102163 -0.000000 -0.025520 3.07245 0.00000 8.88676 0.024626 -0.000000 -0.036539 15.74791 0.00000 0.64276 -0.024626 -0.000000 0.036539 22.75223 4.98939 8.08795 -0.010995 0.003171 -0.040610 15.65167 4.98939 1.52581 0.010995 0.003171 0.040610 5.85990 3.14863 1.48369 0.010995 -0.003171 0.040610 12.96046 3.14863 8.04583 -0.010995 -0.003171 -0.040610 9.41018 0.00000 4.76476 -0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51430 4.06901 4.74370 -0.000000 -0.000000 0.000000 14.30607 4.06901 4.78582 -0.000000 -0.000000 0.000000 19.39300 4.04131 2.42433 -0.033047 -0.008210 0.007187 19.01090 4.04131 7.18943 0.033047 -0.008210 -0.007187 9.21913 4.09671 7.14731 0.033047 0.008210 -0.007187 9.60123 4.09671 2.38221 -0.033047 0.008210 0.007187 21.09147 5.39514 4.97421 -0.132872 -0.261907 0.012749 17.31244 5.39514 4.63955 0.132872 -0.261907 -0.012749 7.52067 2.74288 4.59744 0.132872 0.261907 -0.012749 11.29970 2.74288 4.93209 -0.132872 0.261907 0.012749 16.89467 2.72330 9.39233 0.046422 0.016509 -0.087639 21.50924 2.72330 0.22143 -0.046422 0.016509 0.087639 11.71747 5.41472 0.17931 -0.046422 -0.016509 0.087639 7.10289 5.41472 9.35021 0.046422 -0.016509 -0.087639 3.93832 0.00000 2.60806 -0.041126 -0.000000 0.020267 14.88205 0.00000 6.92146 0.041126 -0.000000 -0.020267 2.23536 0.00000 5.87882 -0.119226 -0.000000 -0.098537 16.58500 0.00000 3.65071 0.119226 -0.000000 0.098537 22.97395 6.35097 1.38848 -0.041222 0.040664 0.020409 15.42995 6.35097 8.22528 0.041222 0.040664 -0.020409 5.63818 1.78705 8.18316 0.041222 -0.040664 -0.020409 13.18218 1.78705 1.34636 -0.041222 -0.040664 0.020409 20.29351 3.77944 8.74275 -0.057734 0.126450 -0.114428 18.11040 3.77944 0.87102 0.057734 0.126450 0.114428 8.31863 4.35858 0.82890 0.057734 -0.126450 0.114428 10.50174 4.35858 8.70063 -0.057734 -0.126450 -0.114428 20.67458 4.37323 4.00380 -0.008119 0.001155 -0.055835 17.72932 4.37323 5.60996 0.008119 0.001155 0.055835 7.93755 3.76478 5.56784 0.008119 -0.001155 0.055835 10.88281 3.76478 3.96168 -0.008119 -0.001155 -0.055835 20.54554 5.09406 6.31724 -0.033287 0.056083 0.145433 17.85837 5.09406 3.29652 0.033287 0.056083 -0.145433 8.06659 3.04396 3.25440 0.033287 -0.056083 -0.145433 10.75377 3.04396 6.27512 -0.033287 -0.056083 0.145433 20.65962 6.74797 4.54766 -0.112643 0.352252 -0.134909 17.74429 6.74797 5.06610 0.112643 0.352252 0.134909 7.95252 1.39005 5.02398 0.112643 -0.352252 0.134909 10.86784 1.39005 4.50554 -0.112643 -0.352252 -0.134909 20.25215 1.39944 9.19203 -0.088486 -0.268526 -0.057320 18.15175 1.39944 0.42173 0.088486 -0.268526 0.057320 8.35998 6.73858 0.37961 0.088486 0.268526 0.057320 10.46038 6.73858 9.14992 -0.088486 0.268526 -0.057320 20.96902 2.99060 1.59160 -0.022379 -0.039680 0.207839 17.43489 2.99060 8.02216 0.022379 -0.039680 -0.207839 7.64312 5.14742 7.98004 0.022379 0.039680 -0.207839 11.17724 5.14742 1.54948 -0.022379 0.039680 0.207839 22.57540 5.43248 5.06843 0.339471 0.053825 0.040111 15.82850 5.43248 4.54533 -0.339471 0.053825 -0.040111 6.03673 2.70553 4.50321 -0.339471 -0.053825 -0.040111 12.78363 2.70553 5.02631 0.339471 -0.053825 0.040111 3.39259 2.70018 0.18356 0.373743 -0.054518 0.013766 15.42777 2.70018 9.34596 -0.373743 -0.054518 -0.013766 25.21954 5.43784 9.38808 -0.373743 0.054518 -0.013766 13.18436 5.43784 0.22568 0.373743 0.054518 0.013766 0.61450 0.00000 2.04317 0.115681 -0.000000 0.290009 18.20587 0.00000 7.48636 -0.115681 -0.000000 -0.290009 9.69370 0.00000 6.88720 0.292291 -0.000000 -0.188058 9.12666 0.00000 2.64233 -0.292291 -0.000000 0.188058 3.65293 2.80251 6.19191 0.203870 0.207496 0.082349 15.16743 2.80251 3.33761 -0.203870 0.207496 -0.082349 24.95920 5.33551 3.37973 -0.203870 -0.207496 -0.082349 13.44470 5.33551 6.23403 0.203870 -0.207496 0.082349 19.96275 5.77973 1.48093 0.104984 0.105332 0.097701 18.44116 5.77973 8.13283 -0.104984 0.105332 -0.097701 8.64939 2.35829 8.09071 -0.104984 -0.105332 -0.097701 10.17098 2.35829 1.43881 0.104984 -0.105332 0.097701 19.49717 2.22564 6.24625 -0.026479 0.322464 0.006480 18.90673 2.22564 3.36751 0.026479 0.322464 -0.006480 9.11496 5.91237 3.32540 0.026479 -0.322464 -0.006480 9.70540 5.91237 6.20413 -0.026479 -0.322464 0.006480 3.59265 3.03929 3.24264 0.065736 -0.114027 -0.009157 15.22771 3.03929 6.28688 -0.065736 -0.114027 0.009157 25.01948 5.09873 6.32900 -0.065736 0.114027 0.009157 13.38442 5.09873 3.28476 0.065736 0.114027 -0.009157 11.99483 0.00000 7.98188 0.231287 -0.000000 0.062224 6.82553 0.00000 1.54765 -0.231287 -0.000000 -0.062224 1.57219 0.00000 2.26852 0.306900 -0.000000 -0.091026 17.24817 0.00000 7.26101 -0.306900 -0.000000 0.091026 0.14365 0.00000 2.89313 -0.128111 -0.000000 0.189728 18.67671 0.00000 6.63640 0.128111 -0.000000 -0.189728 10.66286 0.00000 7.21251 -0.183983 -0.000000 0.206487 8.15750 0.00000 2.31702 0.183983 -0.000000 -0.206487 9.14078 0.00000 7.68371 -0.105726 -0.000000 0.108667 9.67958 0.00000 1.84582 0.105726 -0.000000 -0.108667 4.31523 2.47030 6.87642 -0.152853 -0.001769 -0.119384 14.50513 2.47030 2.65310 0.152853 -0.001769 0.119384 24.29690 5.66772 2.69522 0.152853 0.001769 0.119384 14.10700 5.66772 6.91854 -0.152853 0.001769 -0.119384 3.07657 2.03848 5.96839 0.023450 -0.138412 -0.009726 15.74379 2.03848 3.56113 -0.023450 -0.138412 0.009726 25.53556 6.09954 3.60325 -0.023450 0.138412 0.009726 12.86834 6.09954 6.01051 0.023450 0.138412 -0.009726 20.93421 5.97691 1.44270 0.101589 -0.159973 -0.027541 17.46969 5.97691 8.17106 -0.101589 -0.159973 0.027541 7.67792 2.16111 8.12894 -0.101589 0.159973 0.027541 11.14244 2.16111 1.40059 0.101589 0.159973 -0.027541 19.57430 6.49536 2.01660 -0.135255 -0.164085 0.360711 18.82960 6.49536 7.59716 0.135255 -0.164085 -0.360711 9.03783 1.64266 7.55504 0.135255 0.164085 -0.360711 9.78253 1.64266 1.97449 -0.135255 0.164085 0.360711 20.35467 1.75222 6.23081 0.061895 -0.073796 0.029973 18.04924 1.75222 3.38295 -0.061895 -0.073796 -0.029973 8.25747 6.38580 3.34083 -0.061895 0.073796 -0.029973 10.56290 6.38580 6.18869 0.061895 0.073796 0.029973 18.87330 1.63189 6.70033 -0.033025 0.138541 0.312806 19.53060 1.63189 2.91343 0.033025 0.138541 -0.312806 9.73883 6.50613 2.87131 0.033025 -0.138541 -0.312806 9.08153 6.50613 6.65821 -0.033025 -0.138541 0.312806 3.66288 2.06188 3.10641 0.050551 0.040096 0.063780 15.15749 2.06188 6.42312 -0.050551 0.040096 -0.063780 24.94926 6.07614 6.46524 -0.050551 -0.040096 -0.063780 13.45465 6.07614 3.14852 0.050551 -0.040096 0.063780 22.35044 3.29749 2.86056 -0.181320 0.032677 -0.095074 16.05347 3.29749 6.75320 0.181320 0.032677 0.095074 6.26170 4.84053 6.71108 0.181320 -0.032677 0.095074 12.55867 4.84053 2.81845 -0.181320 -0.032677 -0.095074 12.93442 0.00000 7.66944 0.102886 -0.000000 -0.235431 5.88594 0.00000 1.86008 -0.102886 -0.000000 0.235431 12.03741 0.00000 8.96139 -0.131076 -0.000000 0.146996 6.78295 0.00000 0.56813 0.131076 -0.000000 -0.146996 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.2135177055 eV energy without entropy= -687.2135177055 energy(sigma->0) = -687.21351771 d Force = 0.1011748E+00[ 0.913E-01, 0.111E+00] d Energy = 0.1077672E+00-0.659E-02 d Force =-0.3932537E+01[-0.394E+01,-0.392E+01] d Ewald =-0.8096404E+01 0.416E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.107767 1 .order -0.107714 -0.117601 -0.097826 (g-gl).g = 0.488E+00 g.g = 0.489E+00 gl.gl = 0.374E+00 g(Force) = 0.455E+00 g(Stress)= 0.339E-01 ortho =-0.362E-03 gamma = 1.30579 trial = 0.24085 opt step = 0.96339 (harmonic = 1.43231) maximal distance =0.05817085 next E = -687.455434 (d E = -0.34968) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1288883E+00 (-0.5912862E+01) number of electron 560.0000043 magnetization augmentation part 35.2881280 magnetization free energy = -0.675168312384E+03 energy without entropy= -0.675168312384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1004455E+00 (-0.1377273E+00) number of electron 560.0000043 magnetization augmentation part 35.2391813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0228 1.0228 free energy = -0.675268757873E+03 energy without entropy= -0.675268757873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1369403E-01 (-0.3407037E-02) number of electron 560.0000043 magnetization augmentation part 35.2244264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4123 1.0129 1.8118 free energy = -0.675255063838E+03 energy without entropy= -0.675255063838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2271198E-02 (-0.2063745E-02) number of electron 560.0000043 magnetization augmentation part 35.2286721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3923 2.0872 1.0449 1.0449 free energy = -0.675252792641E+03 energy without entropy= -0.675252792641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1351900E-03 (-0.3570747E-03) number of electron 560.0000043 magnetization augmentation part 35.2317939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 2.3000 1.1060 1.1060 0.8618 free energy = -0.675252657451E+03 energy without entropy= -0.675252657451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.7981012E-05 (-0.5537874E-04) number of electron 560.0000043 magnetization augmentation part 35.2318187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3613 2.4579 1.2052 1.2052 0.9691 0.9691 free energy = -0.675252665432E+03 energy without entropy= -0.675252665432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3801368E-04 (-0.7421349E-05) number of electron 560.0000043 magnetization augmentation part 35.2326655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4314 2.5798 1.7667 1.3368 0.9106 0.9972 0.9972 free energy = -0.675252627418E+03 energy without entropy= -0.675252627418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1594023E-04 (-0.3503280E-05) number of electron 560.0000043 magnetization augmentation part 35.2329427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4270 2.6662 1.6974 1.6974 1.0259 1.0259 0.9381 0.9381 free energy = -0.675252611478E+03 energy without entropy= -0.675252611478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.3923589E-05 (-0.1263672E-05) number of electron 560.0000043 magnetization augmentation part 35.2329427 magnetization free energy = -0.675252607554E+03 energy without entropy= -0.675252607554E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2373 2 -35.2373 3 -34.9301 4 -34.9301 5 -34.8727 6 -34.8727 7 -34.8727 8 -34.8727 9 -39.1791 10 -39.3065 11 -38.8907 12 -38.8907 13 -38.7182 14 -38.7182 15 -38.7182 16 -38.7182 17 -94.8536 18 -94.8536 19 -94.8536 20 -94.8536 21 -94.6102 22 -94.6102 23 -94.6102 24 -94.6102 25 -93.8253 26 -93.8253 27 -93.5861 28 -93.5861 29 -93.2260 30 -93.2260 31 -93.2260 32 -93.2260 33 -74.1392 34 -74.1392 35 -74.1392 36 -74.1392 37 -74.3388 38 -74.3389 39 -74.3388 40 -74.3389 41 -74.4108 42 -74.4108 43 -74.4108 44 -74.4108 45 -74.4591 46 -74.4591 47 -74.4591 48 -74.4591 49 -74.3475 50 -74.3475 51 -74.3475 52 -74.3475 53 -74.3595 54 -74.3595 55 -74.3595 56 -74.3595 57 -74.4352 58 -74.4352 59 -74.4352 60 -74.4352 61 -73.9158 62 -73.9159 63 -73.9158 64 -73.9159 65 -76.3909 66 -76.3909 67 -75.7068 68 -75.7068 69 -75.1043 70 -75.1043 71 -75.1043 72 -75.1043 73 -74.6748 74 -74.6748 75 -74.6748 76 -74.6748 77 -75.1422 78 -75.1422 79 -75.1422 80 -75.1422 81 -75.0777 82 -75.0777 83 -75.0777 84 -75.0777 85 -75.4020 86 -75.4020 87 -39.6470 88 -39.6470 89 -40.4449 90 -40.4449 91 -38.2852 92 -38.2852 93 -39.9643 94 -39.9643 95 -38.2045 96 -38.2046 97 -38.2045 98 -38.2046 99 -38.7381 100 -38.7382 101 -38.7381 102 -38.7382 103 -38.0359 104 -38.0360 105 -38.0359 106 -38.0360 107 -38.6449 108 -38.6449 109 -38.6449 110 -38.6449 111 -38.8804 112 -38.8804 113 -38.8804 114 -38.8804 115 -39.1721 116 -39.1722 117 -39.1721 118 -39.1722 119 -38.5924 120 -38.5924 121 -38.5924 122 -38.5924 123 -38.3783 124 -38.3784 125 -38.3783 126 -38.3784 127 -38.7880 128 -38.7880 129 -38.9536 130 -38.9536 E-fermi : -0.1184 XC(G=0): -8.5947 alpha+bet : -7.8123 Fermi energy: -0.1184473692 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9617 2.00000 2 -27.9617 2.00000 3 -27.6720 2.00000 4 -27.6718 2.00000 5 -27.6093 2.00000 6 -27.6092 2.00000 7 -27.6024 2.00000 8 -27.6024 2.00000 9 -23.3853 2.00000 10 -23.3754 2.00000 11 -23.3203 2.00000 12 -23.3172 2.00000 13 -23.1501 2.00000 14 -23.1423 2.00000 15 -23.0902 2.00000 16 -23.0841 2.00000 17 -21.1797 2.00000 18 -21.1684 2.00000 19 -20.5622 2.00000 20 -20.5479 2.00000 21 -20.0079 2.00000 22 -19.9539 2.00000 23 -19.9518 2.00000 24 -19.9007 2.00000 25 -19.8930 2.00000 26 -19.8865 2.00000 27 -19.8494 2.00000 28 -19.8485 2.00000 29 -19.7492 2.00000 30 -19.7469 2.00000 31 -19.7013 2.00000 32 -19.6998 2.00000 33 -19.6380 2.00000 34 -19.6340 2.00000 35 -19.4831 2.00000 36 -19.4395 2.00000 37 -19.3960 2.00000 38 -19.3508 2.00000 39 -19.1949 2.00000 40 -19.1511 2.00000 41 -19.1344 2.00000 42 -19.1337 2.00000 43 -19.1070 2.00000 44 -19.0921 2.00000 45 -19.0868 2.00000 46 -19.0797 2.00000 47 -19.0408 2.00000 48 -19.0156 2.00000 49 -19.0123 2.00000 50 -18.9825 2.00000 51 -18.9549 2.00000 52 -18.9511 2.00000 53 -18.9475 2.00000 54 -18.9152 2.00000 55 -18.9017 2.00000 56 -18.8738 2.00000 57 -18.8634 2.00000 58 -18.8607 2.00000 59 -18.7216 2.00000 60 -18.7177 2.00000 61 -18.6725 2.00000 62 -18.6713 2.00000 63 -13.4391 2.00000 64 -13.4380 2.00000 65 -13.1507 2.00000 66 -13.1500 2.00000 67 -12.9675 2.00000 68 -12.9648 2.00000 69 -12.8348 2.00000 70 -12.8340 2.00000 71 -11.4878 2.00000 72 -11.4876 2.00000 73 -11.4621 2.00000 74 -11.4594 2.00000 75 -11.4409 2.00000 76 -11.4409 2.00000 77 -11.2140 2.00000 78 -11.2081 2.00000 79 -11.2065 2.00000 80 -11.2017 2.00000 81 -11.1873 2.00000 82 -11.1837 2.00000 83 -11.1784 2.00000 84 -11.1655 2.00000 85 -11.1526 2.00000 86 -11.1525 2.00000 87 -11.1186 2.00000 88 -11.1146 2.00000 89 -11.1093 2.00000 90 -11.1079 2.00000 91 -11.1060 2.00000 92 -11.1017 2.00000 93 -11.0834 2.00000 94 -11.0833 2.00000 95 -9.4106 2.00000 96 -9.2167 2.00000 97 -9.1762 2.00000 98 -9.0696 2.00000 99 -9.0544 2.00000 100 -8.9965 2.00000 101 -8.9866 2.00000 102 -8.7044 2.00000 103 -8.6907 2.00000 104 -8.5779 2.00000 105 -8.5303 2.00000 106 -8.4788 2.00000 107 -8.0334 2.00000 108 -7.9406 2.00000 109 -7.9031 2.00000 110 -7.8964 2.00000 111 -7.7803 2.00000 112 -7.7702 2.00000 113 -7.7150 2.00000 114 -7.6161 2.00000 115 -7.5993 2.00000 116 -7.5876 2.00000 117 -7.5578 2.00000 118 -7.5471 2.00000 119 -7.5186 2.00000 120 -7.4516 2.00000 121 -7.3967 2.00000 122 -7.3428 2.00000 123 -7.3045 2.00000 124 -7.2283 2.00000 125 -7.0245 2.00000 126 -6.9677 2.00000 127 -6.9124 2.00000 128 -6.8982 2.00000 129 -6.7288 2.00000 130 -6.7145 2.00000 131 -6.6240 2.00000 132 -6.6112 2.00000 133 -6.5615 2.00000 134 -6.5564 2.00000 135 -6.5441 2.00000 136 -6.4049 2.00000 137 -6.3410 2.00000 138 -6.3310 2.00000 139 -6.2447 2.00000 140 -6.2115 2.00000 141 -6.1786 2.00000 142 -6.1544 2.00000 143 -6.0864 2.00000 144 -6.0835 2.00000 145 -5.9323 2.00000 146 -5.9068 2.00000 147 -5.8540 2.00000 148 -5.8137 2.00000 149 -5.7976 2.00000 150 -5.7226 2.00000 151 -5.6936 2.00000 152 -5.6698 2.00000 153 -5.3243 2.00000 154 -5.2966 2.00000 155 -5.0071 2.00000 156 -4.9523 2.00000 157 -4.9109 2.00000 158 -4.7324 2.00000 159 -4.6995 2.00000 160 -4.6857 2.00000 161 -4.6779 2.00000 162 -4.4820 2.00000 163 -4.4469 2.00000 164 -4.4338 2.00000 165 -4.3581 2.00000 166 -4.2565 2.00000 167 -4.1847 2.00000 168 -4.0729 2.00000 169 -4.0315 2.00000 170 -3.8725 2.00000 171 -3.6956 2.00000 172 -3.6894 2.00000 173 -3.5635 2.00000 174 -3.5599 2.00000 175 -3.5180 2.00000 176 -3.4514 2.00000 177 -3.4226 2.00000 178 -3.4094 2.00000 179 -3.3409 2.00000 180 -3.3380 2.00000 181 -3.2463 2.00000 182 -3.2440 2.00000 183 -3.2165 2.00000 184 -3.2119 2.00000 185 -3.1507 2.00000 186 -3.1137 2.00000 187 -3.1135 2.00000 188 -3.1114 2.00000 189 -3.1089 2.00000 190 -3.0155 2.00000 191 -2.9869 2.00000 192 -2.9777 2.00000 193 -2.9680 2.00000 194 -2.9662 2.00000 195 -2.8873 2.00000 196 -2.8452 2.00000 197 -2.8341 2.00000 198 -2.8159 2.00000 199 -2.8060 2.00000 200 -2.7583 2.00000 201 -2.7128 2.00000 202 -2.6930 2.00000 203 -2.6362 2.00000 204 -2.6201 2.00000 205 -2.5505 2.00000 206 -2.5316 2.00000 207 -2.5235 2.00000 208 -2.5226 2.00000 209 -2.4681 2.00000 210 -2.4312 2.00000 211 -2.3940 2.00000 212 -2.3902 2.00000 213 -2.3533 2.00000 214 -2.3467 2.00000 215 -2.3308 2.00000 216 -2.3028 2.00000 217 -2.2752 2.00000 218 -2.2251 2.00000 219 -2.2233 2.00000 220 -2.1815 2.00000 221 -2.1628 2.00000 222 -2.1420 2.00000 223 -2.1159 2.00000 224 -2.0343 2.00000 225 -1.8494 2.00000 226 -1.8413 2.00000 227 -1.8407 2.00000 228 -1.7952 2.00000 229 -1.7254 2.00000 230 -1.6936 2.00000 231 -1.6346 2.00000 232 -1.6237 2.00000 233 -1.6217 2.00000 234 -1.5582 2.00000 235 -1.5511 2.00000 236 -1.5307 2.00000 237 -1.4719 2.00000 238 -1.4563 2.00000 239 -1.4519 2.00000 240 -1.4012 2.00000 241 -1.3727 2.00000 242 -1.3557 2.00000 243 -1.3031 2.00000 244 -1.2964 2.00000 245 -1.1965 2.00000 246 -1.1600 2.00000 247 -1.1463 2.00000 248 -1.1357 2.00000 249 -1.0614 2.00000 250 -1.0491 2.00000 251 -1.0217 2.00000 252 -1.0071 2.00000 253 -0.9977 2.00000 254 -0.9702 2.00000 255 -0.9607 2.00000 256 -0.9315 2.00000 257 -0.9289 2.00000 258 -0.9169 2.00000 259 -0.8762 2.00000 260 -0.8405 2.00000 261 -0.8355 2.00000 262 -0.8347 2.00000 263 -0.8118 2.00000 264 -0.7851 2.00000 265 -0.7758 2.00000 266 -0.7140 2.00000 267 -0.7085 2.00000 268 -0.6960 2.00000 269 -0.6862 2.00000 270 -0.6660 2.00000 271 -0.6554 2.00000 272 -0.6137 2.00000 273 -0.6027 2.00000 274 -0.5980 2.00000 275 -0.5153 2.00000 276 -0.5067 2.00000 277 -0.4968 2.00000 278 -0.4581 2.00000 279 -0.4348 2.00000 280 -0.4113 2.00000 281 4.3183 0.00000 282 5.0066 0.00000 283 5.6089 0.00000 284 5.9311 0.00000 285 5.9554 0.00000 286 6.2381 0.00000 287 6.4675 0.00000 288 6.4885 0.00000 289 6.5012 0.00000 290 6.5331 0.00000 291 6.9601 0.00000 292 7.0589 0.00000 293 7.0975 0.00000 294 7.1894 0.00000 295 7.2147 0.00000 296 7.3304 0.00000 297 7.3862 0.00000 298 7.3951 0.00000 299 7.4544 0.00000 300 7.6275 0.00000 301 7.6392 0.00000 302 7.6440 0.00000 303 7.6805 0.00000 304 7.7204 0.00000 305 7.7785 0.00000 306 7.8474 0.00000 307 7.8613 0.00000 308 7.8888 0.00000 309 7.9375 0.00000 310 7.9535 0.00000 311 7.9942 0.00000 312 8.0021 0.00000 313 8.0329 0.00000 314 8.0831 0.00000 315 8.1978 0.00000 316 8.2182 0.00000 317 8.2493 0.00000 318 8.2646 0.00000 319 8.2813 0.00000 320 8.3053 0.00000 321 8.3150 0.00000 322 8.3269 0.00000 323 8.3414 0.00000 324 8.4204 0.00000 325 8.4427 0.00000 326 8.4523 0.00000 327 8.4699 0.00000 328 8.4922 0.00000 329 8.5530 0.00000 330 8.5912 0.00000 331 8.5969 0.00000 332 8.6852 0.00000 333 8.7543 0.00000 334 8.7584 0.00000 335 8.8121 0.00000 336 8.8586 0.00000 337 8.8772 0.00000 338 8.9161 0.00000 339 8.9217 0.00000 340 8.9335 0.00000 341 8.9674 0.00000 342 8.9731 0.00000 343 9.0574 0.00000 344 9.0691 0.00000 345 9.0740 0.00000 346 9.1510 0.00000 347 9.1630 0.00000 348 9.1697 0.00000 349 9.2370 0.00000 350 9.2622 0.00000 351 9.3092 0.00000 352 9.3555 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9617 2.00000 2 -27.9617 2.00000 3 -27.6719 2.00000 4 -27.6719 2.00000 5 -27.6092 2.00000 6 -27.6092 2.00000 7 -27.6024 2.00000 8 -27.6024 2.00000 9 -23.3845 2.00000 10 -23.3763 2.00000 11 -23.3212 2.00000 12 -23.3163 2.00000 13 -23.1507 2.00000 14 -23.1418 2.00000 15 -23.0896 2.00000 16 -23.0847 2.00000 17 -21.1796 2.00000 18 -21.1684 2.00000 19 -20.5622 2.00000 20 -20.5479 2.00000 21 -20.0080 2.00000 22 -19.9542 2.00000 23 -19.9516 2.00000 24 -19.8988 2.00000 25 -19.8924 2.00000 26 -19.8884 2.00000 27 -19.8492 2.00000 28 -19.8492 2.00000 29 -19.7483 2.00000 30 -19.7481 2.00000 31 -19.7007 2.00000 32 -19.7006 2.00000 33 -19.6358 2.00000 34 -19.6356 2.00000 35 -19.4837 2.00000 36 -19.4393 2.00000 37 -19.3950 2.00000 38 -19.3512 2.00000 39 -19.1938 2.00000 40 -19.1551 2.00000 41 -19.1349 2.00000 42 -19.1334 2.00000 43 -19.1068 2.00000 44 -19.0914 2.00000 45 -19.0863 2.00000 46 -19.0781 2.00000 47 -19.0359 2.00000 48 -19.0251 2.00000 49 -19.0101 2.00000 50 -18.9801 2.00000 51 -18.9583 2.00000 52 -18.9495 2.00000 53 -18.9440 2.00000 54 -18.9178 2.00000 55 -18.9016 2.00000 56 -18.8739 2.00000 57 -18.8620 2.00000 58 -18.8616 2.00000 59 -18.7206 2.00000 60 -18.7186 2.00000 61 -18.6724 2.00000 62 -18.6716 2.00000 63 -13.4387 2.00000 64 -13.4385 2.00000 65 -13.1504 2.00000 66 -13.1503 2.00000 67 -12.9667 2.00000 68 -12.9657 2.00000 69 -12.8349 2.00000 70 -12.8338 2.00000 71 -11.4882 2.00000 72 -11.4874 2.00000 73 -11.4612 2.00000 74 -11.4602 2.00000 75 -11.4410 2.00000 76 -11.4408 2.00000 77 -11.2120 2.00000 78 -11.2119 2.00000 79 -11.2038 2.00000 80 -11.2038 2.00000 81 -11.1860 2.00000 82 -11.1850 2.00000 83 -11.1727 2.00000 84 -11.1717 2.00000 85 -11.1520 2.00000 86 -11.1519 2.00000 87 -11.1169 2.00000 88 -11.1168 2.00000 89 -11.1083 2.00000 90 -11.1080 2.00000 91 -11.1044 2.00000 92 -11.1042 2.00000 93 -11.0833 2.00000 94 -11.0832 2.00000 95 -9.3870 2.00000 96 -9.2723 2.00000 97 -9.1488 2.00000 98 -9.0938 2.00000 99 -9.0525 2.00000 100 -9.0199 2.00000 101 -8.8805 2.00000 102 -8.7791 2.00000 103 -8.6423 2.00000 104 -8.6238 2.00000 105 -8.5283 2.00000 106 -8.4669 2.00000 107 -8.0301 2.00000 108 -7.9423 2.00000 109 -7.9022 2.00000 110 -7.8975 2.00000 111 -7.7847 2.00000 112 -7.7652 2.00000 113 -7.6869 2.00000 114 -7.6716 2.00000 115 -7.6061 2.00000 116 -7.5879 2.00000 117 -7.5265 2.00000 118 -7.5211 2.00000 119 -7.4969 2.00000 120 -7.4781 2.00000 121 -7.4072 2.00000 122 -7.3550 2.00000 123 -7.2777 2.00000 124 -7.2341 2.00000 125 -7.0200 2.00000 126 -6.9892 2.00000 127 -6.9317 2.00000 128 -6.9309 2.00000 129 -6.6988 2.00000 130 -6.6863 2.00000 131 -6.6353 2.00000 132 -6.6286 2.00000 133 -6.5516 2.00000 134 -6.5395 2.00000 135 -6.4941 2.00000 136 -6.4033 2.00000 137 -6.4014 2.00000 138 -6.3407 2.00000 139 -6.2380 2.00000 140 -6.1957 2.00000 141 -6.1910 2.00000 142 -6.1598 2.00000 143 -6.0851 2.00000 144 -6.0817 2.00000 145 -5.9428 2.00000 146 -5.8957 2.00000 147 -5.8357 2.00000 148 -5.8162 2.00000 149 -5.8016 2.00000 150 -5.7112 2.00000 151 -5.6954 2.00000 152 -5.6824 2.00000 153 -5.3130 2.00000 154 -5.3129 2.00000 155 -4.9605 2.00000 156 -4.9565 2.00000 157 -4.9253 2.00000 158 -4.7705 2.00000 159 -4.7129 2.00000 160 -4.6707 2.00000 161 -4.6512 2.00000 162 -4.4893 2.00000 163 -4.4814 2.00000 164 -4.3877 2.00000 165 -4.3613 2.00000 166 -4.2703 2.00000 167 -4.1808 2.00000 168 -4.0839 2.00000 169 -4.0463 2.00000 170 -3.8873 2.00000 171 -3.6442 2.00000 172 -3.6185 2.00000 173 -3.6125 2.00000 174 -3.6049 2.00000 175 -3.4971 2.00000 176 -3.4581 2.00000 177 -3.4282 2.00000 178 -3.4232 2.00000 179 -3.3893 2.00000 180 -3.3442 2.00000 181 -3.2228 2.00000 182 -3.2176 2.00000 183 -3.1952 2.00000 184 -3.1824 2.00000 185 -3.1470 2.00000 186 -3.1403 2.00000 187 -3.1263 2.00000 188 -3.1179 2.00000 189 -3.0896 2.00000 190 -3.0598 2.00000 191 -2.9929 2.00000 192 -2.9761 2.00000 193 -2.9623 2.00000 194 -2.9465 2.00000 195 -2.8914 2.00000 196 -2.8769 2.00000 197 -2.8505 2.00000 198 -2.8077 2.00000 199 -2.7943 2.00000 200 -2.7609 2.00000 201 -2.6875 2.00000 202 -2.6845 2.00000 203 -2.6632 2.00000 204 -2.5940 2.00000 205 -2.5459 2.00000 206 -2.5294 2.00000 207 -2.4946 2.00000 208 -2.4927 2.00000 209 -2.4279 2.00000 210 -2.4155 2.00000 211 -2.4133 2.00000 212 -2.4011 2.00000 213 -2.3718 2.00000 214 -2.3627 2.00000 215 -2.3193 2.00000 216 -2.3085 2.00000 217 -2.2767 2.00000 218 -2.2531 2.00000 219 -2.1984 2.00000 220 -2.1883 2.00000 221 -2.1694 2.00000 222 -2.1499 2.00000 223 -2.1050 2.00000 224 -2.0532 2.00000 225 -1.8671 2.00000 226 -1.8473 2.00000 227 -1.8139 2.00000 228 -1.8097 2.00000 229 -1.7092 2.00000 230 -1.7088 2.00000 231 -1.6302 2.00000 232 -1.6276 2.00000 233 -1.5976 2.00000 234 -1.5869 2.00000 235 -1.5589 2.00000 236 -1.5278 2.00000 237 -1.4718 2.00000 238 -1.4533 2.00000 239 -1.4518 2.00000 240 -1.3923 2.00000 241 -1.3689 2.00000 242 -1.3562 2.00000 243 -1.3047 2.00000 244 -1.3015 2.00000 245 -1.2319 2.00000 246 -1.1678 2.00000 247 -1.1299 2.00000 248 -1.1054 2.00000 249 -1.0438 2.00000 250 -1.0420 2.00000 251 -1.0238 2.00000 252 -1.0227 2.00000 253 -0.9861 2.00000 254 -0.9844 2.00000 255 -0.9573 2.00000 256 -0.9572 2.00000 257 -0.9286 2.00000 258 -0.9137 2.00000 259 -0.8851 2.00000 260 -0.8503 2.00000 261 -0.8292 2.00000 262 -0.8144 2.00000 263 -0.7998 2.00000 264 -0.7950 2.00000 265 -0.7360 2.00000 266 -0.7326 2.00000 267 -0.7217 2.00000 268 -0.6871 2.00000 269 -0.6780 2.00000 270 -0.6737 2.00000 271 -0.6642 2.00000 272 -0.6235 2.00000 273 -0.6013 2.00000 274 -0.5938 2.00000 275 -0.5601 2.00000 276 -0.4970 2.00000 277 -0.4766 2.00000 278 -0.4451 2.00000 279 -0.4318 2.00000 280 -0.4286 2.00000 281 4.6207 0.00000 282 4.6828 0.00000 283 5.6684 0.00000 284 5.8084 0.00000 285 5.8747 0.00000 286 6.1620 0.00000 287 6.4211 0.00000 288 6.4523 0.00000 289 6.7105 0.00000 290 6.7608 0.00000 291 6.8865 0.00000 292 7.0417 0.00000 293 7.1667 0.00000 294 7.1758 0.00000 295 7.2569 0.00000 296 7.2887 0.00000 297 7.3932 0.00000 298 7.4272 0.00000 299 7.5247 0.00000 300 7.5960 0.00000 301 7.6184 0.00000 302 7.6335 0.00000 303 7.6368 0.00000 304 7.7015 0.00000 305 7.7946 0.00000 306 7.8271 0.00000 307 7.8443 0.00000 308 7.8949 0.00000 309 7.9099 0.00000 310 7.9575 0.00000 311 7.9965 0.00000 312 8.0329 0.00000 313 8.0426 0.00000 314 8.1267 0.00000 315 8.1382 0.00000 316 8.1605 0.00000 317 8.2039 0.00000 318 8.2327 0.00000 319 8.2537 0.00000 320 8.2962 0.00000 321 8.3014 0.00000 322 8.3259 0.00000 323 8.3887 0.00000 324 8.4025 0.00000 325 8.4801 0.00000 326 8.4895 0.00000 327 8.5562 0.00000 328 8.5730 0.00000 329 8.5988 0.00000 330 8.6624 0.00000 331 8.6624 0.00000 332 8.6704 0.00000 333 8.7149 0.00000 334 8.7331 0.00000 335 8.7962 0.00000 336 8.7997 0.00000 337 8.8386 0.00000 338 8.8544 0.00000 339 8.8830 0.00000 340 8.9042 0.00000 341 8.9432 0.00000 342 8.9495 0.00000 343 9.0137 0.00000 344 9.0585 0.00000 345 9.0990 0.00000 346 9.1217 0.00000 347 9.1910 0.00000 348 9.2252 0.00000 349 9.2453 0.00000 350 9.2664 0.00000 351 9.3031 0.00000 352 9.3194 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9617 2.00000 2 -27.9617 2.00000 3 -27.6719 2.00000 4 -27.6719 2.00000 5 -27.6093 2.00000 6 -27.6092 2.00000 7 -27.6024 2.00000 8 -27.6024 2.00000 9 -23.3836 2.00000 10 -23.3772 2.00000 11 -23.3222 2.00000 12 -23.3154 2.00000 13 -23.1512 2.00000 14 -23.1413 2.00000 15 -23.0891 2.00000 16 -23.0853 2.00000 17 -21.1796 2.00000 18 -21.1685 2.00000 19 -20.5622 2.00000 20 -20.5480 2.00000 21 -20.0079 2.00000 22 -19.9544 2.00000 23 -19.9517 2.00000 24 -19.9004 2.00000 25 -19.8918 2.00000 26 -19.8868 2.00000 27 -19.8506 2.00000 28 -19.8483 2.00000 29 -19.7501 2.00000 30 -19.7468 2.00000 31 -19.7019 2.00000 32 -19.6995 2.00000 33 -19.6358 2.00000 34 -19.6354 2.00000 35 -19.4834 2.00000 36 -19.4394 2.00000 37 -19.3952 2.00000 38 -19.3515 2.00000 39 -19.1926 2.00000 40 -19.1581 2.00000 41 -19.1371 2.00000 42 -19.1324 2.00000 43 -19.1074 2.00000 44 -19.0911 2.00000 45 -19.0845 2.00000 46 -19.0761 2.00000 47 -19.0378 2.00000 48 -19.0244 2.00000 49 -19.0078 2.00000 50 -18.9832 2.00000 51 -18.9579 2.00000 52 -18.9501 2.00000 53 -18.9420 2.00000 54 -18.9195 2.00000 55 -18.9007 2.00000 56 -18.8741 2.00000 57 -18.8630 2.00000 58 -18.8610 2.00000 59 -18.7197 2.00000 60 -18.7193 2.00000 61 -18.6735 2.00000 62 -18.6706 2.00000 63 -13.4393 2.00000 64 -13.4378 2.00000 65 -13.1505 2.00000 66 -13.1501 2.00000 67 -12.9664 2.00000 68 -12.9659 2.00000 69 -12.8357 2.00000 70 -12.8328 2.00000 71 -11.4885 2.00000 72 -11.4873 2.00000 73 -11.4610 2.00000 74 -11.4604 2.00000 75 -11.4410 2.00000 76 -11.4408 2.00000 77 -11.2136 2.00000 78 -11.2084 2.00000 79 -11.2065 2.00000 80 -11.2015 2.00000 81 -11.1886 2.00000 82 -11.1832 2.00000 83 -11.1781 2.00000 84 -11.1666 2.00000 85 -11.1534 2.00000 86 -11.1522 2.00000 87 -11.1187 2.00000 88 -11.1145 2.00000 89 -11.1108 2.00000 90 -11.1069 2.00000 91 -11.1066 2.00000 92 -11.1009 2.00000 93 -11.0835 2.00000 94 -11.0833 2.00000 95 -9.4119 2.00000 96 -9.2077 2.00000 97 -9.1595 2.00000 98 -9.0706 2.00000 99 -9.0531 2.00000 100 -9.0223 2.00000 101 -8.9526 2.00000 102 -8.7473 2.00000 103 -8.7375 2.00000 104 -8.5292 2.00000 105 -8.5121 2.00000 106 -8.4841 2.00000 107 -8.0290 2.00000 108 -7.9429 2.00000 109 -7.9055 2.00000 110 -7.8947 2.00000 111 -7.7840 2.00000 112 -7.7615 2.00000 113 -7.7243 2.00000 114 -7.6344 2.00000 115 -7.6191 2.00000 116 -7.5632 2.00000 117 -7.5449 2.00000 118 -7.5328 2.00000 119 -7.4784 2.00000 120 -7.4637 2.00000 121 -7.4166 2.00000 122 -7.3679 2.00000 123 -7.3083 2.00000 124 -7.2327 2.00000 125 -7.0225 2.00000 126 -6.9476 2.00000 127 -6.9216 2.00000 128 -6.9108 2.00000 129 -6.7831 2.00000 130 -6.7202 2.00000 131 -6.6117 2.00000 132 -6.5657 2.00000 133 -6.5628 2.00000 134 -6.5200 2.00000 135 -6.4760 2.00000 136 -6.4273 2.00000 137 -6.4233 2.00000 138 -6.3408 2.00000 139 -6.2390 2.00000 140 -6.2031 2.00000 141 -6.1799 2.00000 142 -6.1550 2.00000 143 -6.0914 2.00000 144 -6.0759 2.00000 145 -5.9591 2.00000 146 -5.8772 2.00000 147 -5.8373 2.00000 148 -5.8055 2.00000 149 -5.8048 2.00000 150 -5.7006 2.00000 151 -5.6962 2.00000 152 -5.6952 2.00000 153 -5.3682 2.00000 154 -5.2542 2.00000 155 -4.9790 2.00000 156 -4.9351 2.00000 157 -4.9073 2.00000 158 -4.7959 2.00000 159 -4.7253 2.00000 160 -4.6474 2.00000 161 -4.6361 2.00000 162 -4.5775 2.00000 163 -4.4248 2.00000 164 -4.3783 2.00000 165 -4.3619 2.00000 166 -4.2802 2.00000 167 -4.1848 2.00000 168 -4.0816 2.00000 169 -4.0519 2.00000 170 -3.8692 2.00000 171 -3.6967 2.00000 172 -3.6802 2.00000 173 -3.6026 2.00000 174 -3.5450 2.00000 175 -3.4892 2.00000 176 -3.4569 2.00000 177 -3.4347 2.00000 178 -3.4335 2.00000 179 -3.3642 2.00000 180 -3.3622 2.00000 181 -3.2250 2.00000 182 -3.2023 2.00000 183 -3.1988 2.00000 184 -3.1671 2.00000 185 -3.1541 2.00000 186 -3.1390 2.00000 187 -3.1067 2.00000 188 -3.1058 2.00000 189 -3.0973 2.00000 190 -3.0533 2.00000 191 -3.0000 2.00000 192 -2.9775 2.00000 193 -2.9567 2.00000 194 -2.9183 2.00000 195 -2.8993 2.00000 196 -2.8819 2.00000 197 -2.8464 2.00000 198 -2.8114 2.00000 199 -2.7876 2.00000 200 -2.7395 2.00000 201 -2.6925 2.00000 202 -2.6796 2.00000 203 -2.6086 2.00000 204 -2.5795 2.00000 205 -2.5711 2.00000 206 -2.5625 2.00000 207 -2.5536 2.00000 208 -2.4714 2.00000 209 -2.4713 2.00000 210 -2.4279 2.00000 211 -2.3949 2.00000 212 -2.3935 2.00000 213 -2.3736 2.00000 214 -2.3553 2.00000 215 -2.3502 2.00000 216 -2.2860 2.00000 217 -2.2806 2.00000 218 -2.2559 2.00000 219 -2.1936 2.00000 220 -2.1873 2.00000 221 -2.1668 2.00000 222 -2.1368 2.00000 223 -2.1111 2.00000 224 -2.0409 2.00000 225 -1.8807 2.00000 226 -1.8620 2.00000 227 -1.8294 2.00000 228 -1.7854 2.00000 229 -1.7152 2.00000 230 -1.6886 2.00000 231 -1.6280 2.00000 232 -1.6213 2.00000 233 -1.6097 2.00000 234 -1.5745 2.00000 235 -1.5678 2.00000 236 -1.5243 2.00000 237 -1.4701 2.00000 238 -1.4612 2.00000 239 -1.4544 2.00000 240 -1.3820 2.00000 241 -1.3783 2.00000 242 -1.3441 2.00000 243 -1.3356 2.00000 244 -1.2989 2.00000 245 -1.2676 2.00000 246 -1.1611 2.00000 247 -1.1130 2.00000 248 -1.0723 2.00000 249 -1.0487 2.00000 250 -1.0398 2.00000 251 -1.0289 2.00000 252 -1.0276 2.00000 253 -1.0140 2.00000 254 -1.0038 2.00000 255 -0.9479 2.00000 256 -0.9407 2.00000 257 -0.9039 2.00000 258 -0.8953 2.00000 259 -0.8905 2.00000 260 -0.8449 2.00000 261 -0.8117 2.00000 262 -0.8096 2.00000 263 -0.8057 2.00000 264 -0.7834 2.00000 265 -0.7588 2.00000 266 -0.7376 2.00000 267 -0.7174 2.00000 268 -0.7115 2.00000 269 -0.7105 2.00000 270 -0.6758 2.00000 271 -0.6543 2.00000 272 -0.6074 2.00000 273 -0.6001 2.00000 274 -0.5898 2.00000 275 -0.5370 2.00000 276 -0.5263 2.00000 277 -0.5060 2.00000 278 -0.4421 2.00000 279 -0.4301 2.00000 280 -0.4015 2.00000 281 4.7110 0.00000 282 4.8064 0.00000 283 5.2030 0.00000 284 5.8511 0.00000 285 6.0654 0.00000 286 6.2507 0.00000 287 6.3266 0.00000 288 6.3652 0.00000 289 6.5981 0.00000 290 6.7697 0.00000 291 7.1045 0.00000 292 7.1094 0.00000 293 7.1379 0.00000 294 7.1768 0.00000 295 7.2834 0.00000 296 7.3677 0.00000 297 7.4072 0.00000 298 7.4135 0.00000 299 7.4679 0.00000 300 7.5376 0.00000 301 7.6104 0.00000 302 7.6238 0.00000 303 7.6916 0.00000 304 7.7736 0.00000 305 7.8275 0.00000 306 7.8301 0.00000 307 7.8579 0.00000 308 7.8965 0.00000 309 7.9161 0.00000 310 7.9579 0.00000 311 7.9588 0.00000 312 8.0241 0.00000 313 8.0482 0.00000 314 8.0926 0.00000 315 8.1442 0.00000 316 8.1579 0.00000 317 8.2154 0.00000 318 8.2237 0.00000 319 8.2935 0.00000 320 8.3129 0.00000 321 8.3140 0.00000 322 8.3236 0.00000 323 8.3434 0.00000 324 8.4173 0.00000 325 8.4525 0.00000 326 8.5254 0.00000 327 8.5488 0.00000 328 8.5568 0.00000 329 8.5778 0.00000 330 8.6303 0.00000 331 8.6317 0.00000 332 8.6534 0.00000 333 8.7059 0.00000 334 8.7447 0.00000 335 8.7821 0.00000 336 8.8029 0.00000 337 8.8033 0.00000 338 8.8559 0.00000 339 8.8810 0.00000 340 8.8818 0.00000 341 8.9263 0.00000 342 8.9911 0.00000 343 9.0176 0.00000 344 9.0222 0.00000 345 9.0780 0.00000 346 9.1077 0.00000 347 9.1078 0.00000 348 9.1572 0.00000 349 9.1844 0.00000 350 9.2981 0.00000 351 9.3007 0.00000 352 9.3051 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9617 2.00000 2 -27.9617 2.00000 3 -27.6720 2.00000 4 -27.6718 2.00000 5 -27.6093 2.00000 6 -27.6092 2.00000 7 -27.6024 2.00000 8 -27.6024 2.00000 9 -23.3849 2.00000 10 -23.3750 2.00000 11 -23.3201 2.00000 12 -23.3170 2.00000 13 -23.1505 2.00000 14 -23.1427 2.00000 15 -23.0903 2.00000 16 -23.0842 2.00000 17 -21.1758 2.00000 18 -21.1721 2.00000 19 -20.5568 2.00000 20 -20.5533 2.00000 21 -20.0177 2.00000 22 -19.9603 2.00000 23 -19.9429 2.00000 24 -19.8939 2.00000 25 -19.8912 2.00000 26 -19.8854 2.00000 27 -19.8483 2.00000 28 -19.8478 2.00000 29 -19.7510 2.00000 30 -19.7467 2.00000 31 -19.7011 2.00000 32 -19.6994 2.00000 33 -19.6368 2.00000 34 -19.6327 2.00000 35 -19.5044 2.00000 36 -19.4129 2.00000 37 -19.4080 2.00000 38 -19.3351 2.00000 39 -19.1900 2.00000 40 -19.1505 2.00000 41 -19.1384 2.00000 42 -19.1379 2.00000 43 -19.1104 2.00000 44 -19.0901 2.00000 45 -19.0854 2.00000 46 -19.0825 2.00000 47 -19.0352 2.00000 48 -19.0251 2.00000 49 -19.0116 2.00000 50 -18.9817 2.00000 51 -18.9567 2.00000 52 -18.9481 2.00000 53 -18.9461 2.00000 54 -18.9215 2.00000 55 -18.9019 2.00000 56 -18.8735 2.00000 57 -18.8644 2.00000 58 -18.8627 2.00000 59 -18.7208 2.00000 60 -18.7171 2.00000 61 -18.6717 2.00000 62 -18.6709 2.00000 63 -13.4457 2.00000 64 -13.4452 2.00000 65 -13.1400 2.00000 66 -13.1399 2.00000 67 -12.9683 2.00000 68 -12.9657 2.00000 69 -12.8354 2.00000 70 -12.8330 2.00000 71 -11.4892 2.00000 72 -11.4880 2.00000 73 -11.4618 2.00000 74 -11.4602 2.00000 75 -11.4445 2.00000 76 -11.4440 2.00000 77 -11.2142 2.00000 78 -11.2086 2.00000 79 -11.2053 2.00000 80 -11.2007 2.00000 81 -11.1871 2.00000 82 -11.1840 2.00000 83 -11.1782 2.00000 84 -11.1660 2.00000 85 -11.1527 2.00000 86 -11.1524 2.00000 87 -11.1189 2.00000 88 -11.1148 2.00000 89 -11.1111 2.00000 90 -11.1079 2.00000 91 -11.1046 2.00000 92 -11.1016 2.00000 93 -11.0832 2.00000 94 -11.0825 2.00000 95 -9.3296 2.00000 96 -9.1166 2.00000 97 -9.1130 2.00000 98 -9.0821 2.00000 99 -9.0821 2.00000 100 -9.0355 2.00000 101 -8.9144 2.00000 102 -8.8451 2.00000 103 -8.7918 2.00000 104 -8.6839 2.00000 105 -8.5193 2.00000 106 -8.5067 2.00000 107 -7.9994 2.00000 108 -7.9696 2.00000 109 -7.8989 2.00000 110 -7.8968 2.00000 111 -7.7980 2.00000 112 -7.7364 2.00000 113 -7.7089 2.00000 114 -7.6346 2.00000 115 -7.5980 2.00000 116 -7.5646 2.00000 117 -7.5462 2.00000 118 -7.5449 2.00000 119 -7.4734 2.00000 120 -7.4718 2.00000 121 -7.3758 2.00000 122 -7.3668 2.00000 123 -7.3272 2.00000 124 -7.2096 2.00000 125 -7.0376 2.00000 126 -7.0232 2.00000 127 -6.8624 2.00000 128 -6.8124 2.00000 129 -6.7257 2.00000 130 -6.7094 2.00000 131 -6.6324 2.00000 132 -6.6180 2.00000 133 -6.5459 2.00000 134 -6.4797 2.00000 135 -6.4616 2.00000 136 -6.3990 2.00000 137 -6.3363 2.00000 138 -6.3046 2.00000 139 -6.3023 2.00000 140 -6.2603 2.00000 141 -6.2537 2.00000 142 -6.1345 2.00000 143 -6.1271 2.00000 144 -6.1158 2.00000 145 -5.9193 2.00000 146 -5.9108 2.00000 147 -5.8653 2.00000 148 -5.8392 2.00000 149 -5.7966 2.00000 150 -5.7159 2.00000 151 -5.6754 2.00000 152 -5.6626 2.00000 153 -5.2788 2.00000 154 -5.2669 2.00000 155 -5.0171 2.00000 156 -4.9427 2.00000 157 -4.9310 2.00000 158 -4.7379 2.00000 159 -4.7130 2.00000 160 -4.7080 2.00000 161 -4.6653 2.00000 162 -4.5337 2.00000 163 -4.4210 2.00000 164 -4.3767 2.00000 165 -4.3554 2.00000 166 -4.2902 2.00000 167 -4.1909 2.00000 168 -4.0581 2.00000 169 -4.0346 2.00000 170 -3.9051 2.00000 171 -3.7158 2.00000 172 -3.6625 2.00000 173 -3.5794 2.00000 174 -3.5294 2.00000 175 -3.5194 2.00000 176 -3.4711 2.00000 177 -3.4412 2.00000 178 -3.4085 2.00000 179 -3.3906 2.00000 180 -3.3369 2.00000 181 -3.2170 2.00000 182 -3.1941 2.00000 183 -3.1887 2.00000 184 -3.1619 2.00000 185 -3.1250 2.00000 186 -3.1215 2.00000 187 -3.0693 2.00000 188 -3.0685 2.00000 189 -3.0626 2.00000 190 -3.0612 2.00000 191 -3.0205 2.00000 192 -2.9973 2.00000 193 -2.9703 2.00000 194 -2.9566 2.00000 195 -2.8883 2.00000 196 -2.8330 2.00000 197 -2.8230 2.00000 198 -2.8164 2.00000 199 -2.7896 2.00000 200 -2.7409 2.00000 201 -2.7307 2.00000 202 -2.7214 2.00000 203 -2.6316 2.00000 204 -2.6249 2.00000 205 -2.6168 2.00000 206 -2.5924 2.00000 207 -2.5863 2.00000 208 -2.5727 2.00000 209 -2.4931 2.00000 210 -2.4507 2.00000 211 -2.4340 2.00000 212 -2.3524 2.00000 213 -2.3159 2.00000 214 -2.3143 2.00000 215 -2.2827 2.00000 216 -2.2564 2.00000 217 -2.2524 2.00000 218 -2.2050 2.00000 219 -2.1998 2.00000 220 -2.1681 2.00000 221 -2.1400 2.00000 222 -2.0882 2.00000 223 -2.0531 2.00000 224 -1.9220 2.00000 225 -1.8694 2.00000 226 -1.8611 2.00000 227 -1.8484 2.00000 228 -1.8431 2.00000 229 -1.7376 2.00000 230 -1.7130 2.00000 231 -1.6518 2.00000 232 -1.6224 2.00000 233 -1.6066 2.00000 234 -1.6008 2.00000 235 -1.5848 2.00000 236 -1.5603 2.00000 237 -1.5159 2.00000 238 -1.4601 2.00000 239 -1.4473 2.00000 240 -1.4419 2.00000 241 -1.3837 2.00000 242 -1.3464 2.00000 243 -1.2966 2.00000 244 -1.2895 2.00000 245 -1.1706 2.00000 246 -1.1624 2.00000 247 -1.1425 2.00000 248 -1.0946 2.00000 249 -1.0919 2.00000 250 -1.0371 2.00000 251 -1.0326 2.00000 252 -1.0234 2.00000 253 -1.0106 2.00000 254 -0.9869 2.00000 255 -0.9783 2.00000 256 -0.9622 2.00000 257 -0.9252 2.00000 258 -0.8981 2.00000 259 -0.8846 2.00000 260 -0.8627 2.00000 261 -0.8429 2.00000 262 -0.7883 2.00000 263 -0.7875 2.00000 264 -0.7775 2.00000 265 -0.7754 2.00000 266 -0.7512 2.00000 267 -0.7266 2.00000 268 -0.7080 2.00000 269 -0.7050 2.00000 270 -0.7030 2.00000 271 -0.6840 2.00000 272 -0.6238 2.00000 273 -0.6093 2.00000 274 -0.5706 2.00000 275 -0.5125 2.00000 276 -0.5038 2.00000 277 -0.5003 2.00000 278 -0.4628 2.00000 279 -0.4260 2.00000 280 -0.4067 2.00000 281 4.8039 0.00000 282 4.8340 0.00000 283 5.5428 0.00000 284 5.7722 0.00000 285 6.0367 0.00000 286 6.0670 0.00000 287 6.3683 0.00000 288 6.4565 0.00000 289 6.6882 0.00000 290 6.8088 0.00000 291 6.9385 0.00000 292 6.9947 0.00000 293 7.0314 0.00000 294 7.0539 0.00000 295 7.2710 0.00000 296 7.2938 0.00000 297 7.3374 0.00000 298 7.4333 0.00000 299 7.4461 0.00000 300 7.5189 0.00000 301 7.5233 0.00000 302 7.6224 0.00000 303 7.6554 0.00000 304 7.7213 0.00000 305 7.7318 0.00000 306 7.7599 0.00000 307 7.7833 0.00000 308 7.9387 0.00000 309 7.9591 0.00000 310 7.9750 0.00000 311 8.0304 0.00000 312 8.0718 0.00000 313 8.0942 0.00000 314 8.0980 0.00000 315 8.1324 0.00000 316 8.1347 0.00000 317 8.2077 0.00000 318 8.2461 0.00000 319 8.2723 0.00000 320 8.2925 0.00000 321 8.2979 0.00000 322 8.4214 0.00000 323 8.4317 0.00000 324 8.4340 0.00000 325 8.4552 0.00000 326 8.5110 0.00000 327 8.5225 0.00000 328 8.5418 0.00000 329 8.5859 0.00000 330 8.6475 0.00000 331 8.6641 0.00000 332 8.6750 0.00000 333 8.7785 0.00000 334 8.7903 0.00000 335 8.7944 0.00000 336 8.7983 0.00000 337 8.8700 0.00000 338 8.9223 0.00000 339 8.9566 0.00000 340 8.9828 0.00000 341 9.0324 0.00000 342 9.0788 0.00000 343 9.0863 0.00000 344 9.0944 0.00000 345 9.1107 0.00000 346 9.1583 0.00000 347 9.1596 0.00000 348 9.2178 0.00000 349 9.2469 0.00000 350 9.2941 0.00000 351 9.2986 0.00000 352 9.2992 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9617 2.00000 2 -27.9617 2.00000 3 -27.6719 2.00000 4 -27.6719 2.00000 5 -27.6092 2.00000 6 -27.6092 2.00000 7 -27.6024 2.00000 8 -27.6024 2.00000 9 -23.3841 2.00000 10 -23.3759 2.00000 11 -23.3211 2.00000 12 -23.3161 2.00000 13 -23.1511 2.00000 14 -23.1422 2.00000 15 -23.0899 2.00000 16 -23.0849 2.00000 17 -21.1761 2.00000 18 -21.1722 2.00000 19 -20.5569 2.00000 20 -20.5534 2.00000 21 -20.0179 2.00000 22 -19.9597 2.00000 23 -19.9432 2.00000 24 -19.8911 2.00000 25 -19.8899 2.00000 26 -19.8898 2.00000 27 -19.8487 2.00000 28 -19.8484 2.00000 29 -19.7488 2.00000 30 -19.7487 2.00000 31 -19.7005 2.00000 32 -19.7004 2.00000 33 -19.6348 2.00000 34 -19.6348 2.00000 35 -19.5046 2.00000 36 -19.4136 2.00000 37 -19.4077 2.00000 38 -19.3344 2.00000 39 -19.1891 2.00000 40 -19.1546 2.00000 41 -19.1388 2.00000 42 -19.1377 2.00000 43 -19.1111 2.00000 44 -19.0896 2.00000 45 -19.0850 2.00000 46 -19.0796 2.00000 47 -19.0375 2.00000 48 -19.0236 2.00000 49 -19.0097 2.00000 50 -18.9835 2.00000 51 -18.9571 2.00000 52 -18.9500 2.00000 53 -18.9464 2.00000 54 -18.9187 2.00000 55 -18.9026 2.00000 56 -18.8737 2.00000 57 -18.8639 2.00000 58 -18.8635 2.00000 59 -18.7201 2.00000 60 -18.7181 2.00000 61 -18.6718 2.00000 62 -18.6710 2.00000 63 -13.4457 2.00000 64 -13.4452 2.00000 65 -13.1400 2.00000 66 -13.1397 2.00000 67 -12.9674 2.00000 68 -12.9666 2.00000 69 -12.8344 2.00000 70 -12.8339 2.00000 71 -11.4891 2.00000 72 -11.4884 2.00000 73 -11.4615 2.00000 74 -11.4605 2.00000 75 -11.4444 2.00000 76 -11.4441 2.00000 77 -11.2123 2.00000 78 -11.2121 2.00000 79 -11.2027 2.00000 80 -11.2026 2.00000 81 -11.1863 2.00000 82 -11.1853 2.00000 83 -11.1729 2.00000 84 -11.1719 2.00000 85 -11.1521 2.00000 86 -11.1520 2.00000 87 -11.1174 2.00000 88 -11.1170 2.00000 89 -11.1089 2.00000 90 -11.1089 2.00000 91 -11.1036 2.00000 92 -11.1035 2.00000 93 -11.0829 2.00000 94 -11.0826 2.00000 95 -9.3315 2.00000 96 -9.1166 2.00000 97 -9.0969 2.00000 98 -9.0792 2.00000 99 -9.0766 2.00000 100 -9.0523 2.00000 101 -8.9034 2.00000 102 -8.8624 2.00000 103 -8.7971 2.00000 104 -8.6802 2.00000 105 -8.5173 2.00000 106 -8.5050 2.00000 107 -7.9942 2.00000 108 -7.9705 2.00000 109 -7.8978 2.00000 110 -7.8972 2.00000 111 -7.8005 2.00000 112 -7.7305 2.00000 113 -7.6968 2.00000 114 -7.6787 2.00000 115 -7.5958 2.00000 116 -7.5823 2.00000 117 -7.5171 2.00000 118 -7.5035 2.00000 119 -7.4893 2.00000 120 -7.4762 2.00000 121 -7.3874 2.00000 122 -7.3756 2.00000 123 -7.3310 2.00000 124 -7.1847 2.00000 125 -7.0684 2.00000 126 -7.0280 2.00000 127 -6.8601 2.00000 128 -6.8139 2.00000 129 -6.7286 2.00000 130 -6.6659 2.00000 131 -6.6274 2.00000 132 -6.6139 2.00000 133 -6.5318 2.00000 134 -6.5300 2.00000 135 -6.4633 2.00000 136 -6.4163 2.00000 137 -6.3124 2.00000 138 -6.3004 2.00000 139 -6.2943 2.00000 140 -6.2827 2.00000 141 -6.2348 2.00000 142 -6.1364 2.00000 143 -6.1285 2.00000 144 -6.1269 2.00000 145 -5.9390 2.00000 146 -5.8969 2.00000 147 -5.8620 2.00000 148 -5.8257 2.00000 149 -5.7875 2.00000 150 -5.7050 2.00000 151 -5.6790 2.00000 152 -5.6763 2.00000 153 -5.2852 2.00000 154 -5.2726 2.00000 155 -4.9853 2.00000 156 -4.9835 2.00000 157 -4.9148 2.00000 158 -4.7491 2.00000 159 -4.7318 2.00000 160 -4.6742 2.00000 161 -4.6546 2.00000 162 -4.5185 2.00000 163 -4.4591 2.00000 164 -4.3818 2.00000 165 -4.3522 2.00000 166 -4.2948 2.00000 167 -4.1837 2.00000 168 -4.0627 2.00000 169 -4.0318 2.00000 170 -3.9236 2.00000 171 -3.7003 2.00000 172 -3.6592 2.00000 173 -3.5973 2.00000 174 -3.5143 2.00000 175 -3.4813 2.00000 176 -3.4757 2.00000 177 -3.4667 2.00000 178 -3.4267 2.00000 179 -3.3787 2.00000 180 -3.3413 2.00000 181 -3.2139 2.00000 182 -3.2013 2.00000 183 -3.1560 2.00000 184 -3.1492 2.00000 185 -3.1426 2.00000 186 -3.1181 2.00000 187 -3.0737 2.00000 188 -3.0680 2.00000 189 -3.0626 2.00000 190 -3.0572 2.00000 191 -3.0437 2.00000 192 -3.0087 2.00000 193 -3.0059 2.00000 194 -2.9063 2.00000 195 -2.8809 2.00000 196 -2.8502 2.00000 197 -2.8190 2.00000 198 -2.8034 2.00000 199 -2.7696 2.00000 200 -2.7384 2.00000 201 -2.7062 2.00000 202 -2.7062 2.00000 203 -2.6791 2.00000 204 -2.6582 2.00000 205 -2.6288 2.00000 206 -2.5920 2.00000 207 -2.5764 2.00000 208 -2.5663 2.00000 209 -2.4535 2.00000 210 -2.4326 2.00000 211 -2.4281 2.00000 212 -2.3632 2.00000 213 -2.3476 2.00000 214 -2.3161 2.00000 215 -2.2744 2.00000 216 -2.2737 2.00000 217 -2.2308 2.00000 218 -2.2013 2.00000 219 -2.1969 2.00000 220 -2.1821 2.00000 221 -2.1324 2.00000 222 -2.1136 2.00000 223 -2.0494 2.00000 224 -1.9215 2.00000 225 -1.8756 2.00000 226 -1.8669 2.00000 227 -1.8560 2.00000 228 -1.8391 2.00000 229 -1.7429 2.00000 230 -1.7005 2.00000 231 -1.6385 2.00000 232 -1.6339 2.00000 233 -1.6046 2.00000 234 -1.6038 2.00000 235 -1.5838 2.00000 236 -1.5690 2.00000 237 -1.5011 2.00000 238 -1.4655 2.00000 239 -1.4548 2.00000 240 -1.4423 2.00000 241 -1.3580 2.00000 242 -1.3576 2.00000 243 -1.3038 2.00000 244 -1.2978 2.00000 245 -1.1766 2.00000 246 -1.1745 2.00000 247 -1.1394 2.00000 248 -1.0693 2.00000 249 -1.0562 2.00000 250 -1.0448 2.00000 251 -1.0313 2.00000 252 -1.0278 2.00000 253 -1.0099 2.00000 254 -1.0097 2.00000 255 -0.9930 2.00000 256 -0.9830 2.00000 257 -0.9141 2.00000 258 -0.8966 2.00000 259 -0.8783 2.00000 260 -0.8420 2.00000 261 -0.8211 2.00000 262 -0.8149 2.00000 263 -0.7879 2.00000 264 -0.7725 2.00000 265 -0.7632 2.00000 266 -0.7601 2.00000 267 -0.7232 2.00000 268 -0.7084 2.00000 269 -0.7060 2.00000 270 -0.6912 2.00000 271 -0.6812 2.00000 272 -0.6405 2.00000 273 -0.6008 2.00000 274 -0.5958 2.00000 275 -0.5453 2.00000 276 -0.4874 2.00000 277 -0.4847 2.00000 278 -0.4481 2.00000 279 -0.4282 2.00000 280 -0.4206 2.00000 281 4.8851 0.00000 282 4.9129 0.00000 283 5.4089 0.00000 284 5.6442 0.00000 285 6.1037 0.00000 286 6.1933 0.00000 287 6.2421 0.00000 288 6.2732 0.00000 289 6.7097 0.00000 290 6.8499 0.00000 291 6.9087 0.00000 292 6.9296 0.00000 293 7.1348 0.00000 294 7.2269 0.00000 295 7.2403 0.00000 296 7.3552 0.00000 297 7.3737 0.00000 298 7.4043 0.00000 299 7.4732 0.00000 300 7.5109 0.00000 301 7.5475 0.00000 302 7.5944 0.00000 303 7.6159 0.00000 304 7.7848 0.00000 305 7.7868 0.00000 306 7.8146 0.00000 307 7.8695 0.00000 308 7.8997 0.00000 309 7.9501 0.00000 310 7.9615 0.00000 311 8.0096 0.00000 312 8.0600 0.00000 313 8.0618 0.00000 314 8.0993 0.00000 315 8.1171 0.00000 316 8.1759 0.00000 317 8.1953 0.00000 318 8.2200 0.00000 319 8.2398 0.00000 320 8.2639 0.00000 321 8.3121 0.00000 322 8.3689 0.00000 323 8.3803 0.00000 324 8.4355 0.00000 325 8.4456 0.00000 326 8.4914 0.00000 327 8.5088 0.00000 328 8.5287 0.00000 329 8.6238 0.00000 330 8.6318 0.00000 331 8.6461 0.00000 332 8.6864 0.00000 333 8.7213 0.00000 334 8.8008 0.00000 335 8.8027 0.00000 336 8.8555 0.00000 337 8.8796 0.00000 338 8.8988 0.00000 339 8.9481 0.00000 340 8.9674 0.00000 341 9.0019 0.00000 342 9.0339 0.00000 343 9.0866 0.00000 344 9.0897 0.00000 345 9.1319 0.00000 346 9.1352 0.00000 347 9.1676 0.00000 348 9.2606 0.00000 349 9.2758 0.00000 350 9.2961 0.00000 351 9.3334 0.00000 352 9.3385 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9617 2.00000 2 -27.9617 2.00000 3 -27.6719 2.00000 4 -27.6719 2.00000 5 -27.6093 2.00000 6 -27.6092 2.00000 7 -27.6024 2.00000 8 -27.6024 2.00000 9 -23.3832 2.00000 10 -23.3768 2.00000 11 -23.3221 2.00000 12 -23.3151 2.00000 13 -23.1516 2.00000 14 -23.1416 2.00000 15 -23.0893 2.00000 16 -23.0854 2.00000 17 -21.1760 2.00000 18 -21.1722 2.00000 19 -20.5569 2.00000 20 -20.5535 2.00000 21 -20.0179 2.00000 22 -19.9595 2.00000 23 -19.9432 2.00000 24 -19.8937 2.00000 25 -19.8906 2.00000 26 -19.8864 2.00000 27 -19.8506 2.00000 28 -19.8469 2.00000 29 -19.7494 2.00000 30 -19.7480 2.00000 31 -19.7016 2.00000 32 -19.6993 2.00000 33 -19.6352 2.00000 34 -19.6342 2.00000 35 -19.5045 2.00000 36 -19.4141 2.00000 37 -19.4085 2.00000 38 -19.3334 2.00000 39 -19.1882 2.00000 40 -19.1577 2.00000 41 -19.1409 2.00000 42 -19.1367 2.00000 43 -19.1118 2.00000 44 -19.0895 2.00000 45 -19.0836 2.00000 46 -19.0771 2.00000 47 -19.0372 2.00000 48 -19.0247 2.00000 49 -19.0078 2.00000 50 -18.9817 2.00000 51 -18.9594 2.00000 52 -18.9492 2.00000 53 -18.9479 2.00000 54 -18.9192 2.00000 55 -18.9029 2.00000 56 -18.8739 2.00000 57 -18.8648 2.00000 58 -18.8623 2.00000 59 -18.7192 2.00000 60 -18.7187 2.00000 61 -18.6727 2.00000 62 -18.6702 2.00000 63 -13.4463 2.00000 64 -13.4447 2.00000 65 -13.1401 2.00000 66 -13.1396 2.00000 67 -12.9674 2.00000 68 -12.9665 2.00000 69 -12.8357 2.00000 70 -12.8324 2.00000 71 -11.4890 2.00000 72 -11.4887 2.00000 73 -11.4628 2.00000 74 -11.4592 2.00000 75 -11.4442 2.00000 76 -11.4442 2.00000 77 -11.2136 2.00000 78 -11.2091 2.00000 79 -11.2054 2.00000 80 -11.2005 2.00000 81 -11.1883 2.00000 82 -11.1836 2.00000 83 -11.1780 2.00000 84 -11.1672 2.00000 85 -11.1535 2.00000 86 -11.1520 2.00000 87 -11.1191 2.00000 88 -11.1146 2.00000 89 -11.1124 2.00000 90 -11.1071 2.00000 91 -11.1052 2.00000 92 -11.1009 2.00000 93 -11.0833 2.00000 94 -11.0821 2.00000 95 -9.3331 2.00000 96 -9.1052 2.00000 97 -9.0998 2.00000 98 -9.0816 2.00000 99 -9.0706 2.00000 100 -9.0351 2.00000 101 -8.9478 2.00000 102 -8.8421 2.00000 103 -8.8061 2.00000 104 -8.6722 2.00000 105 -8.5185 2.00000 106 -8.5057 2.00000 107 -7.9875 2.00000 108 -7.9634 2.00000 109 -7.9034 2.00000 110 -7.8918 2.00000 111 -7.8058 2.00000 112 -7.7314 2.00000 113 -7.7255 2.00000 114 -7.6595 2.00000 115 -7.6234 2.00000 116 -7.5353 2.00000 117 -7.5336 2.00000 118 -7.5178 2.00000 119 -7.4787 2.00000 120 -7.4585 2.00000 121 -7.3966 2.00000 122 -7.3953 2.00000 123 -7.3235 2.00000 124 -7.2035 2.00000 125 -7.0409 2.00000 126 -7.0174 2.00000 127 -6.8753 2.00000 128 -6.7894 2.00000 129 -6.7194 2.00000 130 -6.7112 2.00000 131 -6.6253 2.00000 132 -6.5997 2.00000 133 -6.5427 2.00000 134 -6.5117 2.00000 135 -6.4991 2.00000 136 -6.4098 2.00000 137 -6.2968 2.00000 138 -6.2922 2.00000 139 -6.2902 2.00000 140 -6.2873 2.00000 141 -6.2312 2.00000 142 -6.1674 2.00000 143 -6.1265 2.00000 144 -6.1032 2.00000 145 -5.9599 2.00000 146 -5.8708 2.00000 147 -5.8600 2.00000 148 -5.8284 2.00000 149 -5.7777 2.00000 150 -5.7024 2.00000 151 -5.6917 2.00000 152 -5.6779 2.00000 153 -5.3257 2.00000 154 -5.2299 2.00000 155 -5.0122 2.00000 156 -4.9633 2.00000 157 -4.8978 2.00000 158 -4.8123 2.00000 159 -4.6961 2.00000 160 -4.6603 2.00000 161 -4.6419 2.00000 162 -4.5010 2.00000 163 -4.4686 2.00000 164 -4.4298 2.00000 165 -4.3627 2.00000 166 -4.2781 2.00000 167 -4.1973 2.00000 168 -4.0525 2.00000 169 -4.0195 2.00000 170 -3.9025 2.00000 171 -3.7405 2.00000 172 -3.6630 2.00000 173 -3.5795 2.00000 174 -3.5322 2.00000 175 -3.4919 2.00000 176 -3.4675 2.00000 177 -3.4549 2.00000 178 -3.4263 2.00000 179 -3.3905 2.00000 180 -3.3375 2.00000 181 -3.1898 2.00000 182 -3.1560 2.00000 183 -3.1557 2.00000 184 -3.1481 2.00000 185 -3.1233 2.00000 186 -3.1105 2.00000 187 -3.0902 2.00000 188 -3.0692 2.00000 189 -3.0623 2.00000 190 -3.0478 2.00000 191 -3.0348 2.00000 192 -3.0128 2.00000 193 -2.9889 2.00000 194 -2.9800 2.00000 195 -2.9151 2.00000 196 -2.8278 2.00000 197 -2.8263 2.00000 198 -2.7679 2.00000 199 -2.7500 2.00000 200 -2.7417 2.00000 201 -2.7254 2.00000 202 -2.7006 2.00000 203 -2.6682 2.00000 204 -2.6515 2.00000 205 -2.6470 2.00000 206 -2.6044 2.00000 207 -2.5791 2.00000 208 -2.5499 2.00000 209 -2.4599 2.00000 210 -2.4383 2.00000 211 -2.4173 2.00000 212 -2.4095 2.00000 213 -2.3282 2.00000 214 -2.3264 2.00000 215 -2.3068 2.00000 216 -2.2370 2.00000 217 -2.2233 2.00000 218 -2.1959 2.00000 219 -2.1938 2.00000 220 -2.1766 2.00000 221 -2.1588 2.00000 222 -2.0967 2.00000 223 -2.0498 2.00000 224 -1.9169 2.00000 225 -1.8889 2.00000 226 -1.8703 2.00000 227 -1.8627 2.00000 228 -1.8367 2.00000 229 -1.7419 2.00000 230 -1.6856 2.00000 231 -1.6403 2.00000 232 -1.6151 2.00000 233 -1.6075 2.00000 234 -1.6028 2.00000 235 -1.6009 2.00000 236 -1.5490 2.00000 237 -1.5255 2.00000 238 -1.4606 2.00000 239 -1.4534 2.00000 240 -1.4463 2.00000 241 -1.3742 2.00000 242 -1.3462 2.00000 243 -1.3198 2.00000 244 -1.2983 2.00000 245 -1.1821 2.00000 246 -1.1757 2.00000 247 -1.0924 2.00000 248 -1.0833 2.00000 249 -1.0574 2.00000 250 -1.0486 2.00000 251 -1.0405 2.00000 252 -1.0343 2.00000 253 -1.0232 2.00000 254 -1.0163 2.00000 255 -0.9988 2.00000 256 -0.9582 2.00000 257 -0.8869 2.00000 258 -0.8864 2.00000 259 -0.8748 2.00000 260 -0.8618 2.00000 261 -0.8272 2.00000 262 -0.7992 2.00000 263 -0.7771 2.00000 264 -0.7700 2.00000 265 -0.7664 2.00000 266 -0.7584 2.00000 267 -0.7469 2.00000 268 -0.7301 2.00000 269 -0.6973 2.00000 270 -0.6925 2.00000 271 -0.6586 2.00000 272 -0.6457 2.00000 273 -0.6013 2.00000 274 -0.5933 2.00000 275 -0.5410 2.00000 276 -0.5075 2.00000 277 -0.5052 2.00000 278 -0.4395 2.00000 279 -0.4371 2.00000 280 -0.3945 2.00000 281 4.9309 0.00000 282 4.9390 0.00000 283 5.5168 0.00000 284 5.7066 0.00000 285 5.7328 0.00000 286 5.9318 0.00000 287 6.4603 0.00000 288 6.4739 0.00000 289 6.6203 0.00000 290 6.6810 0.00000 291 6.9728 0.00000 292 7.0661 0.00000 293 7.1910 0.00000 294 7.2037 0.00000 295 7.2156 0.00000 296 7.2508 0.00000 297 7.4023 0.00000 298 7.4172 0.00000 299 7.4547 0.00000 300 7.5014 0.00000 301 7.6344 0.00000 302 7.7064 0.00000 303 7.7482 0.00000 304 7.7766 0.00000 305 7.8199 0.00000 306 7.8361 0.00000 307 7.8720 0.00000 308 7.9135 0.00000 309 7.9302 0.00000 310 7.9441 0.00000 311 7.9953 0.00000 312 8.0790 0.00000 313 8.0915 0.00000 314 8.0933 0.00000 315 8.1113 0.00000 316 8.1178 0.00000 317 8.1695 0.00000 318 8.2212 0.00000 319 8.2344 0.00000 320 8.2519 0.00000 321 8.2652 0.00000 322 8.3288 0.00000 323 8.3611 0.00000 324 8.3723 0.00000 325 8.4480 0.00000 326 8.4658 0.00000 327 8.5994 0.00000 328 8.6279 0.00000 329 8.6307 0.00000 330 8.6755 0.00000 331 8.6820 0.00000 332 8.6830 0.00000 333 8.6882 0.00000 334 8.7255 0.00000 335 8.7660 0.00000 336 8.7943 0.00000 337 8.8008 0.00000 338 8.8572 0.00000 339 8.8963 0.00000 340 8.9007 0.00000 341 8.9912 0.00000 342 9.0985 0.00000 343 9.1142 0.00000 344 9.1674 0.00000 345 9.2049 0.00000 346 9.2194 0.00000 347 9.2222 0.00000 348 9.2344 0.00000 349 9.2580 0.00000 350 9.2589 0.00000 351 9.2661 0.00000 352 9.3016 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.157 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.157 -2.164 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.719 0.000 -0.000 -16.473 0.000 -0.000 -0.000 -0.001 0.000 -16.722 0.001 0.000 -16.477 0.001 -0.002 -0.003 -0.000 0.001 -16.720 -0.000 0.001 -16.475 0.000 0.000 -16.473 0.000 -0.000 -16.224 0.000 -0.000 -0.000 -0.001 0.000 -16.477 0.001 0.000 -16.227 0.001 -0.002 -0.003 -0.000 0.001 -16.475 -0.000 0.001 -16.226 -0.000 -0.000 -0.003 -0.000 0.000 -0.003 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.001 -0.000 0.000 0.000 -0.003 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.009 -0.050 0.000 0.010 0.051 0.000 0.000 0.001 -0.000 0.000 -0.006 0.221 0.000 0.070 0.106 0.000 -0.063 -0.076 0.000 0.000 0.000 -0.002 -0.000 0.000 0.000 3.391 0.000 0.000 -1.360 0.000 0.000 0.045 0.008 0.000 0.000 0.000 -0.009 0.070 0.000 3.219 -0.036 0.000 -1.230 0.042 0.000 0.000 0.035 -0.005 -0.011 -0.050 0.106 0.000 -0.036 3.322 0.000 0.042 -1.309 0.000 0.000 -0.032 -0.020 0.011 0.000 0.000 -1.360 0.000 0.000 1.340 0.000 0.000 -0.035 -0.008 0.000 0.000 0.000 0.010 -0.063 0.000 -1.230 0.042 0.000 1.249 -0.048 0.000 0.000 -0.029 0.009 0.010 0.051 -0.076 0.000 0.042 -1.309 0.000 -0.048 1.308 0.000 0.000 0.025 0.018 -0.006 0.000 0.000 0.045 0.000 0.000 -0.035 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.035 -0.032 0.000 -0.029 0.025 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.002 0.000 -0.005 -0.020 0.000 0.009 0.018 0.000 0.000 0.002 0.003 -0.001 0.000 -0.000 0.000 -0.011 0.011 0.000 0.010 -0.006 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2956224 Edisp (eV): -12.16554 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1145.01730 1145.01730 1145.01730 Ewald -5129.05854 -7781.94927 -7965.51795 0.00000 0.00000 178.51295 Hartree 5825.48680 4064.58329 4260.87090 -0.00002 0.00000 161.54153 E(xc) -2509.17957 -2514.04490 -2515.62633 0.00016 0.00001 0.56297 Local -8867.36070 -4682.69259 -4759.34717 0.00183 0.00004 -344.87151 n-local -690.07489 -696.78731 -699.69533 -0.01204 -0.00072 -1.09452 augment 151.81528 166.27954 169.01188 -0.00211 -0.00020 1.01733 Kinetic 10087.28215 10320.56371 10380.88951 0.06247 0.00659 3.45314 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.23458 -13.63439 -14.17424 -0.00000 0.00000 -0.00516 ------------------------------------------------------------------------------------- Total 0.69324 7.33537 1.42857 0.00000 0.00000 -0.88327 in kB 0.73651 7.79327 1.51775 0.00000 0.00000 -0.93841 external pressure = 3.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1508.04 direct lattice vectors reciprocal lattice vectors 19.572161815 0.000000000 0.089024979 0.051074254 -0.061249793 0.004116085 9.786080907 8.163292957 0.044512490 0.000000000 0.122499585 0.000000000 -0.760382357 0.000000000 9.435170468 -0.000481908 0.000000000 0.105947589 length of vectors 19.572364281 12.743967702 9.465760566 0.079856488 0.122499585 0.105948685 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.142E+03 -.767E-06 0.519E+02 0.140E+03 0.356E-11 -.522E+02 0.125E+01 0.136E-19 0.298E+00 0.837E-02 0.561E-06 0.140E-02 0.142E+03 0.767E-06 -.519E+02 -.140E+03 -.247E-11 0.522E+02 -.125E+01 -.136E-19 -.298E+00 -.837E-02 -.561E-06 -.140E-02 -.151E+03 -.221E-05 0.572E+02 0.150E+03 -.446E-11 -.572E+02 0.106E+01 -.424E-21 -.262E-01 -.122E-01 -.545E-06 -.205E-02 0.151E+03 0.221E-05 -.572E+02 -.150E+03 0.598E-11 0.572E+02 -.106E+01 0.424E-21 0.262E-01 0.122E-01 0.545E-06 0.205E-02 -.379E+02 -.883E+02 -.596E+02 0.374E+02 0.873E+02 0.600E+02 0.498E+00 0.966E+00 -.329E+00 0.221E-02 -.542E-02 0.457E-04 0.379E+02 -.883E+02 0.596E+02 -.374E+02 0.873E+02 -.600E+02 -.498E+00 0.966E+00 0.329E+00 -.221E-02 -.542E-02 -.456E-04 0.379E+02 0.883E+02 0.596E+02 -.374E+02 -.873E+02 -.600E+02 -.498E+00 -.966E+00 0.329E+00 -.221E-02 0.542E-02 -.457E-04 -.379E+02 0.883E+02 -.596E+02 0.374E+02 -.873E+02 0.600E+02 0.498E+00 -.966E+00 -.329E+00 0.221E-02 0.542E-02 0.456E-04 -.263E-13 0.250E-13 -.281E-11 0.258E-12 -.109E-12 -.297E-12 0.724E-24 0.000E+00 0.000E+00 0.356E-13 0.630E-13 0.503E-12 -.739E-13 0.915E-13 0.229E-13 0.114E-12 0.151E-12 -.447E-13 0.290E-23 0.000E+00 0.165E-23 -.864E-13 -.231E-12 -.185E-12 -.620E-13 -.215E-13 -.266E-13 -.399E-12 -.915E-13 -.189E-12 -.165E-23 0.000E+00 0.000E+00 0.624E-13 0.123E-12 0.471E-12 -.834E-12 -.127E-12 0.217E-11 0.197E-13 0.274E-12 0.573E-12 0.569E-24 0.000E+00 0.827E-24 0.106E-12 -.109E-12 -.118E-12 0.148E+00 0.276E+01 -.379E+01 -.262E+00 -.234E+01 0.335E+01 0.102E+00 -.317E+00 0.393E+00 -.115E-03 -.325E-02 0.381E-03 -.148E+00 0.276E+01 0.379E+01 0.262E+00 -.234E+01 -.335E+01 -.102E+00 -.317E+00 -.393E+00 0.115E-03 -.325E-02 -.381E-03 -.148E+00 -.276E+01 0.379E+01 0.262E+00 0.234E+01 -.335E+01 -.102E+00 0.317E+00 -.393E+00 0.115E-03 0.325E-02 -.381E-03 0.148E+00 -.276E+01 -.379E+01 -.262E+00 0.234E+01 0.335E+01 0.102E+00 0.317E+00 0.393E+00 -.115E-03 0.325E-02 0.381E-03 -.501E+02 -.349E+01 -.686E+00 0.488E+02 0.208E+01 0.345E-01 0.147E+01 0.153E+01 0.586E+00 0.733E-05 -.676E-02 -.419E-03 0.501E+02 -.349E+01 0.686E+00 -.488E+02 0.208E+01 -.345E-01 -.147E+01 0.153E+01 -.586E+00 -.779E-05 -.676E-02 0.419E-03 0.501E+02 0.349E+01 0.686E+00 -.488E+02 -.208E+01 -.345E-01 -.147E+01 -.153E+01 -.586E+00 -.733E-05 0.676E-02 0.419E-03 -.501E+02 0.349E+01 -.686E+00 0.488E+02 -.208E+01 0.345E-01 0.147E+01 -.153E+01 0.586E+00 0.779E-05 0.676E-02 -.419E-03 0.574E+02 0.403E+01 0.872E+01 -.595E+02 -.309E+01 -.749E+01 0.164E+01 -.647E+00 -.111E+01 0.323E-02 -.525E-02 0.795E-03 -.574E+02 0.403E+01 -.872E+01 0.595E+02 -.309E+01 0.749E+01 -.164E+01 -.647E+00 0.111E+01 -.323E-02 -.525E-02 -.795E-03 -.574E+02 -.403E+01 -.872E+01 0.595E+02 0.309E+01 0.749E+01 -.164E+01 0.647E+00 0.111E+01 -.323E-02 0.525E-02 -.795E-03 0.574E+02 -.403E+01 0.872E+01 -.595E+02 0.309E+01 -.749E+01 0.164E+01 0.647E+00 -.111E+01 0.323E-02 0.525E-02 0.795E-03 0.937E+01 0.176E-05 -.573E+02 -.963E+01 -.244E-11 0.575E+02 0.222E+00 -.136E-19 -.227E+00 -.805E-02 -.510E-06 0.318E-03 -.937E+01 -.176E-05 0.573E+02 0.963E+01 0.392E-11 -.575E+02 -.222E+00 0.136E-19 0.227E+00 0.805E-02 0.510E-06 -.318E-03 0.265E+01 0.153E-05 0.811E+02 -.260E+01 -.477E-11 -.816E+02 -.149E+00 0.000E+00 0.402E+00 -.744E-02 -.414E-06 -.708E-03 -.265E+01 -.153E-05 -.811E+02 0.260E+01 0.443E-11 0.816E+02 0.149E+00 0.000E+00 -.402E+00 0.744E-02 0.414E-06 0.708E-03 0.925E+01 -.800E+02 0.287E+02 -.934E+01 0.801E+02 -.291E+02 0.117E+00 -.294E-01 0.387E+00 0.518E-02 -.357E-02 0.119E-02 -.925E+01 -.800E+02 -.287E+02 0.934E+01 0.801E+02 0.291E+02 -.117E+00 -.294E-01 -.387E+00 -.518E-02 -.357E-02 -.119E-02 -.925E+01 0.800E+02 -.287E+02 0.934E+01 -.801E+02 0.291E+02 -.117E+00 0.294E-01 -.387E+00 -.518E-02 0.357E-02 -.119E-02 0.925E+01 0.800E+02 0.287E+02 -.934E+01 -.801E+02 -.291E+02 0.117E+00 0.294E-01 0.387E+00 0.518E-02 0.357E-02 0.119E-02 0.133E+02 -.188E+03 0.122E+03 -.237E+02 0.222E+03 -.145E+03 0.104E+02 -.341E+02 0.229E+02 -.125E-02 -.836E-02 -.106E-02 -.133E+02 -.188E+03 -.122E+03 0.237E+02 0.222E+03 0.145E+03 -.104E+02 -.341E+02 -.229E+02 0.125E-02 -.836E-02 0.106E-02 -.133E+02 0.188E+03 -.122E+03 0.237E+02 -.222E+03 0.145E+03 -.104E+02 0.341E+02 -.229E+02 0.125E-02 0.836E-02 0.106E-02 0.133E+02 0.188E+03 0.122E+03 -.237E+02 -.222E+03 -.145E+03 0.104E+02 0.341E+02 0.229E+02 -.125E-02 0.836E-02 -.106E-02 0.110E+02 0.194E+03 0.130E+03 -.204E+02 -.228E+03 -.156E+03 0.934E+01 0.337E+02 0.260E+02 -.191E-02 -.961E-02 -.849E-04 -.110E+02 0.194E+03 -.130E+03 0.204E+02 -.228E+03 0.156E+03 -.934E+01 0.337E+02 -.260E+02 0.191E-02 -.961E-02 0.849E-04 -.110E+02 -.194E+03 -.130E+03 0.204E+02 0.228E+03 0.156E+03 -.934E+01 -.337E+02 -.260E+02 0.191E-02 0.961E-02 0.849E-04 0.110E+02 -.194E+03 0.130E+03 -.204E+02 0.228E+03 -.156E+03 0.934E+01 -.337E+02 0.260E+02 -.191E-02 0.961E-02 -.849E-04 0.323E+02 0.285E+02 -.216E+03 -.445E+02 -.343E+02 0.256E+03 0.123E+02 0.576E+01 -.395E+02 0.119E-03 -.872E-02 -.933E-03 -.323E+02 0.285E+02 0.216E+03 0.445E+02 -.343E+02 -.256E+03 -.123E+02 0.576E+01 0.395E+02 -.120E-03 -.872E-02 0.933E-03 -.323E+02 -.285E+02 0.216E+03 0.445E+02 0.343E+02 -.256E+03 -.123E+02 -.576E+01 0.395E+02 -.119E-03 0.872E-02 0.933E-03 0.323E+02 -.285E+02 -.216E+03 -.445E+02 0.343E+02 0.256E+03 0.123E+02 -.576E+01 -.395E+02 0.120E-03 0.872E-02 -.933E-03 -.179E+01 -.209E+03 0.867E+02 -.643E+01 0.246E+03 -.102E+03 0.826E+01 -.362E+02 0.149E+02 0.197E-02 -.491E-02 0.927E-03 0.179E+01 -.209E+03 -.867E+02 0.643E+01 0.246E+03 0.102E+03 -.826E+01 -.362E+02 -.149E+02 -.197E-02 -.491E-02 -.927E-03 0.179E+01 0.209E+03 -.867E+02 0.643E+01 -.246E+03 0.102E+03 -.826E+01 0.362E+02 -.149E+02 -.197E-02 0.491E-02 -.927E-03 -.179E+01 0.209E+03 0.867E+02 -.643E+01 -.246E+03 -.102E+03 0.826E+01 0.362E+02 0.149E+02 0.197E-02 0.491E-02 0.927E-03 0.872E+01 0.203E+03 0.102E+03 -.187E+02 -.238E+03 -.119E+03 0.989E+01 0.344E+02 0.169E+02 -.401E-02 -.367E-02 -.133E-02 -.872E+01 0.203E+03 -.102E+03 0.187E+02 -.238E+03 0.119E+03 -.989E+01 0.344E+02 -.169E+02 0.401E-02 -.367E-02 0.133E-02 -.872E+01 -.203E+03 -.102E+03 0.187E+02 0.238E+03 0.119E+03 -.989E+01 -.344E+02 -.169E+02 0.401E-02 0.367E-02 0.133E-02 0.872E+01 -.203E+03 0.102E+03 -.187E+02 0.238E+03 -.119E+03 0.989E+01 -.344E+02 0.169E+02 -.401E-02 0.367E-02 -.133E-02 0.199E+02 -.172E+02 -.219E+03 -.316E+02 0.219E+02 0.257E+03 0.117E+02 -.468E+01 -.372E+02 -.329E-02 -.659E-02 0.297E-03 -.199E+02 -.172E+02 0.219E+03 0.316E+02 0.219E+02 -.257E+03 -.117E+02 -.468E+01 0.372E+02 0.329E-02 -.659E-02 -.298E-03 -.199E+02 0.172E+02 0.219E+03 0.316E+02 -.219E+02 -.257E+03 -.117E+02 0.468E+01 0.372E+02 0.329E-02 0.659E-02 -.297E-03 0.199E+02 0.172E+02 -.219E+03 -.316E+02 -.219E+02 0.257E+03 0.117E+02 0.468E+01 -.372E+02 -.329E-02 0.659E-02 0.298E-03 -.246E+03 -.478E+02 -.937E+01 0.286E+03 0.541E+02 0.126E+02 -.400E+02 -.617E+01 -.318E+01 0.938E-03 -.376E-02 0.138E-03 0.246E+03 -.478E+02 0.937E+01 -.286E+03 0.541E+02 -.126E+02 0.400E+02 -.617E+01 0.318E+01 -.938E-03 -.376E-02 -.138E-03 0.246E+03 0.478E+02 0.937E+01 -.286E+03 -.541E+02 -.126E+02 0.400E+02 0.617E+01 0.318E+01 -.938E-03 0.376E-02 -.138E-03 -.246E+03 0.478E+02 -.937E+01 0.286E+03 -.541E+02 0.126E+02 -.400E+02 0.617E+01 -.318E+01 0.938E-03 0.376E-02 0.138E-03 -.279E+03 0.185E+02 -.350E+01 0.325E+03 -.191E+02 0.487E+01 -.465E+02 0.461E+00 -.135E+01 -.548E-02 -.249E-02 -.436E-03 0.279E+03 0.185E+02 0.350E+01 -.325E+03 -.191E+02 -.487E+01 0.465E+02 0.461E+00 0.135E+01 0.548E-02 -.249E-02 0.436E-03 0.279E+03 -.185E+02 0.350E+01 -.325E+03 0.191E+02 -.487E+01 0.465E+02 -.461E+00 0.135E+01 0.548E-02 0.249E-02 0.436E-03 -.279E+03 -.185E+02 -.350E+01 0.325E+03 0.191E+02 0.487E+01 -.465E+02 -.461E+00 -.135E+01 -.548E-02 0.249E-02 -.436E-03 -.161E+02 0.701E-05 -.102E+03 0.260E+01 0.332E-11 0.661E+02 0.133E+02 0.000E+00 0.365E+02 -.382E-02 -.230E-06 0.604E-03 0.161E+02 -.701E-05 0.102E+03 -.260E+01 0.300E-12 -.661E+02 -.133E+02 0.000E+00 -.365E+02 0.382E-02 0.230E-06 -.604E-03 0.225E+02 -.755E-05 -.812E+02 -.266E+02 -.173E-11 0.463E+02 0.402E+01 0.271E-19 0.352E+02 -.123E-02 -.685E-07 -.265E-02 -.225E+02 0.755E-05 0.812E+02 0.266E+02 0.104E-11 -.463E+02 -.402E+01 -.271E-19 -.352E+02 0.123E-02 0.685E-07 0.265E-02 0.244E+02 0.560E+02 0.386E+01 -.282E+02 -.223E+02 -.126E+02 0.384E+01 -.336E+02 0.879E+01 -.475E-02 -.224E-02 -.104E-02 -.244E+02 0.560E+02 -.386E+01 0.282E+02 -.223E+02 0.126E+02 -.384E+01 -.336E+02 -.879E+01 0.475E-02 -.224E-02 0.104E-02 -.244E+02 -.560E+02 -.386E+01 0.282E+02 0.223E+02 0.126E+02 -.384E+01 0.336E+02 -.879E+01 0.475E-02 0.224E-02 0.104E-02 0.244E+02 -.560E+02 0.386E+01 -.282E+02 0.223E+02 -.126E+02 0.384E+01 0.336E+02 0.879E+01 -.475E-02 0.224E-02 -.104E-02 -.100E+02 -.911E+02 0.102E+03 -.780E+01 0.646E+02 -.127E+03 0.176E+02 0.267E+02 0.254E+02 -.265E-03 -.882E-02 0.167E-02 0.100E+02 -.911E+02 -.102E+03 0.780E+01 0.646E+02 0.127E+03 -.176E+02 0.267E+02 -.254E+02 0.265E-03 -.882E-02 -.167E-02 0.100E+02 0.911E+02 -.102E+03 0.780E+01 -.646E+02 0.127E+03 -.176E+02 -.267E+02 -.254E+02 0.265E-03 0.882E-02 -.167E-02 -.100E+02 0.911E+02 0.102E+03 -.780E+01 -.646E+02 -.127E+03 0.176E+02 -.267E+02 0.254E+02 -.265E-03 0.882E-02 0.167E-02 -.242E+02 0.694E+02 0.114E+03 0.171E+02 -.351E+02 -.136E+03 0.682E+01 -.339E+02 0.220E+02 -.191E-02 -.690E-02 -.192E-02 0.242E+02 0.694E+02 -.114E+03 -.171E+02 -.351E+02 0.136E+03 -.682E+01 -.339E+02 -.220E+02 0.191E-02 -.690E-02 0.192E-02 0.242E+02 -.694E+02 -.114E+03 -.171E+02 0.351E+02 0.136E+03 -.682E+01 0.339E+02 -.220E+02 0.191E-02 0.690E-02 0.192E-02 -.242E+02 -.694E+02 0.114E+03 0.171E+02 0.351E+02 -.136E+03 0.682E+01 0.339E+02 0.220E+02 -.191E-02 0.690E-02 -.192E-02 -.186E+02 0.442E+02 -.355E+02 0.403E+02 -.233E+02 0.499E+02 -.217E+02 -.209E+02 -.145E+02 -.365E-02 -.247E-02 0.363E-03 0.186E+02 0.442E+02 0.355E+02 -.403E+02 -.233E+02 -.499E+02 0.217E+02 -.209E+02 0.145E+02 0.365E-02 -.247E-02 -.363E-03 0.186E+02 -.442E+02 0.355E+02 -.403E+02 0.233E+02 -.499E+02 0.217E+02 0.209E+02 0.145E+02 0.365E-02 0.247E-02 -.363E-03 -.186E+02 -.442E+02 -.355E+02 0.403E+02 0.233E+02 0.499E+02 -.217E+02 0.209E+02 -.145E+02 -.365E-02 0.247E-02 0.363E-03 0.742E+01 -.654E-05 -.531E+02 -.353E+02 0.210E-11 0.320E+02 0.281E+02 0.271E-19 0.211E+02 0.557E-02 0.229E-06 -.517E-03 -.742E+01 0.654E-05 0.531E+02 0.353E+02 -.205E-11 -.320E+02 -.281E+02 -.271E-19 -.211E+02 -.557E-02 -.229E-06 0.517E-03 -.774E+02 0.578E-05 -.390E+02 0.859E+02 0.117E-12 0.407E+02 -.805E+01 0.000E+00 -.162E+01 -.121E-02 -.513E-07 0.449E-04 0.774E+02 -.578E-05 0.390E+02 -.859E+02 -.188E-12 -.407E+02 0.805E+01 0.000E+00 0.162E+01 0.121E-02 0.513E-07 -.449E-04 0.330E+02 0.748E-06 -.886E+02 -.373E+02 0.326E-12 0.961E+02 0.425E+01 0.000E+00 -.729E+01 -.254E-03 -.143E-07 0.109E-03 -.330E+02 -.748E-06 0.886E+02 0.373E+02 -.312E-12 -.961E+02 -.425E+01 0.000E+00 0.729E+01 0.254E-03 0.143E-07 -.109E-03 -.476E+02 -.550E-05 -.306E+02 0.536E+02 -.196E-13 0.328E+02 -.610E+01 0.169E-20 -.206E+01 0.432E-03 0.123E-07 -.395E-03 0.476E+02 0.550E-05 0.306E+02 -.536E+02 -.101E-12 -.328E+02 0.610E+01 -.169E-20 0.206E+01 -.432E-03 -.123E-07 0.395E-03 0.508E+02 -.833E-06 -.829E+02 -.556E+02 -.482E-12 0.892E+02 0.487E+01 0.000E+00 -.653E+01 -.326E-04 -.163E-07 -.572E-03 -.508E+02 0.833E-06 0.829E+02 0.556E+02 0.334E-12 -.892E+02 -.487E+01 0.000E+00 0.653E+01 0.326E-04 0.163E-07 0.572E-03 -.387E+02 0.305E+02 -.453E+02 0.433E+02 -.327E+02 0.500E+02 -.468E+01 0.217E+01 -.481E+01 -.907E-03 0.547E-04 -.287E-03 0.387E+02 0.305E+02 0.453E+02 -.433E+02 -.327E+02 -.500E+02 0.468E+01 0.217E+01 0.481E+01 0.907E-03 0.548E-04 0.287E-03 0.387E+02 -.305E+02 0.453E+02 -.433E+02 0.327E+02 -.500E+02 0.468E+01 -.217E+01 0.481E+01 0.907E-03 -.547E-04 0.287E-03 -.387E+02 -.305E+02 -.453E+02 0.433E+02 0.327E+02 0.500E+02 -.468E+01 -.217E+01 -.481E+01 -.907E-03 -.548E-04 -.287E-03 0.444E+02 0.659E+02 0.208E+02 -.490E+02 -.720E+02 -.227E+02 0.466E+01 0.610E+01 0.192E+01 -.113E-02 -.536E-03 -.140E-03 -.444E+02 0.659E+02 -.208E+02 0.490E+02 -.720E+02 0.227E+02 -.466E+01 0.610E+01 -.192E+01 0.113E-02 -.536E-03 0.140E-03 -.444E+02 -.659E+02 -.208E+02 0.490E+02 0.720E+02 0.227E+02 -.466E+01 -.610E+01 -.192E+01 0.113E-02 0.536E-03 0.140E-03 0.444E+02 -.659E+02 0.208E+02 -.490E+02 0.720E+02 -.227E+02 0.466E+01 -.610E+01 0.192E+01 -.113E-02 0.536E-03 -.140E-03 -.709E+02 -.324E+02 0.151E+02 0.787E+02 0.337E+02 -.156E+02 -.755E+01 -.139E+01 0.503E+00 0.375E-03 -.130E-02 0.240E-03 0.709E+02 -.324E+02 -.151E+02 -.787E+02 0.337E+02 0.156E+02 0.755E+01 -.139E+01 -.503E+00 -.375E-03 -.130E-02 -.240E-03 0.709E+02 0.324E+02 -.151E+02 -.787E+02 -.337E+02 0.156E+02 0.755E+01 0.139E+01 -.503E+00 -.375E-03 0.130E-02 -.240E-03 -.709E+02 0.324E+02 0.151E+02 0.787E+02 -.337E+02 -.156E+02 -.755E+01 0.139E+01 0.503E+00 0.375E-03 0.130E-02 0.240E-03 0.223E+02 -.569E+02 -.168E+02 -.258E+02 0.623E+02 0.216E+02 0.346E+01 -.556E+01 -.468E+01 0.476E-04 -.130E-02 0.433E-03 -.223E+02 -.569E+02 0.168E+02 0.258E+02 0.623E+02 -.216E+02 -.346E+01 -.556E+01 0.468E+01 -.476E-04 -.130E-02 -.433E-03 -.223E+02 0.569E+02 0.168E+02 0.258E+02 -.623E+02 -.216E+02 -.346E+01 0.556E+01 0.468E+01 -.476E-04 0.130E-02 -.433E-03 0.223E+02 0.569E+02 -.168E+02 -.258E+02 -.623E+02 0.216E+02 0.346E+01 0.556E+01 -.468E+01 0.476E-04 0.130E-02 0.433E-03 -.696E+02 0.477E+02 0.181E+02 0.772E+02 -.520E+02 -.185E+02 -.728E+01 0.407E+01 0.409E+00 -.722E-03 -.696E-03 -.164E-03 0.696E+02 0.477E+02 -.181E+02 -.772E+02 -.520E+02 0.185E+02 0.728E+01 0.407E+01 -.409E+00 0.722E-03 -.696E-03 0.164E-03 0.696E+02 -.477E+02 -.181E+02 -.772E+02 0.520E+02 0.185E+02 0.728E+01 -.407E+01 -.409E+00 0.722E-03 0.696E-03 0.164E-03 -.696E+02 -.477E+02 0.181E+02 0.772E+02 0.520E+02 -.185E+02 -.728E+01 -.407E+01 0.409E+00 -.722E-03 0.696E-03 -.164E-03 0.451E+02 0.497E+02 -.821E+01 -.508E+02 -.544E+02 0.126E+02 0.564E+01 0.467E+01 -.405E+01 0.202E-03 -.704E-03 -.218E-03 -.451E+02 0.497E+02 0.821E+01 0.508E+02 -.544E+02 -.126E+02 -.564E+01 0.467E+01 0.405E+01 -.202E-03 -.704E-03 0.218E-03 -.451E+02 -.497E+02 0.821E+01 0.508E+02 0.544E+02 -.126E+02 -.564E+01 -.467E+01 0.405E+01 -.202E-03 0.704E-03 0.218E-03 0.451E+02 -.497E+02 -.821E+01 -.508E+02 0.544E+02 0.126E+02 0.564E+01 -.467E+01 -.405E+01 0.202E-03 0.704E-03 -.218E-03 -.235E+01 0.823E+02 -.657E+00 0.302E+01 -.901E+02 -.248E+00 -.650E+00 0.774E+01 0.936E+00 -.968E-03 -.176E-03 0.356E-04 0.235E+01 0.823E+02 0.657E+00 -.302E+01 -.901E+02 0.248E+00 0.650E+00 0.774E+01 -.936E+00 0.968E-03 -.176E-03 -.356E-04 0.235E+01 -.823E+02 0.657E+00 -.302E+01 0.901E+02 0.248E+00 0.650E+00 -.774E+01 -.936E+00 0.968E-03 0.176E-03 -.356E-04 -.235E+01 -.823E+02 -.657E+00 0.302E+01 0.901E+02 -.248E+00 -.650E+00 -.774E+01 0.936E+00 -.968E-03 0.176E-03 0.356E-04 0.450E+02 -.132E+02 0.211E+02 -.519E+02 0.153E+02 -.249E+02 0.676E+01 -.217E+01 0.375E+01 -.638E-03 -.823E-03 -.162E-04 -.450E+02 -.132E+02 -.211E+02 0.519E+02 0.153E+02 0.249E+02 -.676E+01 -.217E+01 -.375E+01 0.638E-03 -.823E-03 0.162E-04 -.450E+02 0.132E+02 -.211E+02 0.519E+02 -.153E+02 0.249E+02 -.676E+01 0.217E+01 -.375E+01 0.638E-03 0.823E-03 0.162E-04 0.450E+02 0.132E+02 0.211E+02 -.519E+02 -.153E+02 -.249E+02 0.676E+01 0.217E+01 0.375E+01 -.638E-03 0.823E-03 -.162E-04 -.623E+02 -.504E-05 0.179E+02 0.694E+02 0.361E-12 -.206E+02 -.708E+01 0.000E+00 0.263E+01 0.133E-02 0.470E-07 -.216E-03 0.623E+02 0.504E-05 -.179E+02 -.694E+02 -.347E-12 0.206E+02 0.708E+01 0.000E+00 -.263E+01 -.133E-02 -.470E-07 0.216E-03 0.491E+01 0.158E-06 -.801E+02 -.485E+01 0.775E-12 0.883E+02 -.904E-01 0.000E+00 -.812E+01 0.101E-02 0.519E-07 0.102E-03 -.491E+01 -.158E-06 0.801E+02 0.485E+01 -.624E-13 -.883E+02 0.904E-01 0.000E+00 0.812E+01 -.101E-02 -.519E-07 -.102E-03 ----------------------------------------------------------------------------------------------- -.535E-10 -.118E-09 -.864E-10 0.305E-12 -.254E-12 -.711E-13 -.293E-13 0.888E-15 0.213E-13 -.263E-11 -.251E-11 0.478E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25092 0.00000 4.02293 0.052782 -0.000000 0.031089 5.56085 0.00000 5.50126 -0.052782 -0.000000 -0.031089 3.07842 0.00000 8.87529 0.029353 -0.000000 -0.037105 15.73336 0.00000 0.64890 -0.029353 -0.000000 0.037105 22.74220 5.00612 8.07639 -0.027255 0.002062 0.006480 15.64174 5.00612 1.53683 0.027255 0.002062 -0.006480 5.85566 3.15717 1.49232 0.027255 -0.002062 -0.006480 12.95612 3.15717 8.03188 -0.027255 -0.002062 0.006480 9.40589 0.00000 4.76210 0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.51285 4.08165 4.73984 0.000000 -0.000000 0.000000 14.29893 4.08165 4.78435 0.000000 -0.000000 0.000000 19.37793 4.04859 2.42744 -0.006914 0.119566 -0.053752 19.00601 4.04859 7.18578 0.006914 0.119566 0.053752 9.21993 4.11471 7.14126 0.006914 -0.119566 0.053752 9.59185 4.11471 2.38293 -0.006914 -0.119566 -0.053752 21.08115 5.41499 4.97757 0.130249 0.113759 -0.074567 17.30279 5.41499 4.63565 -0.130249 0.113759 0.074567 7.51671 2.74830 4.59114 -0.130249 -0.113759 0.074567 11.29507 2.74830 4.93305 0.130249 -0.113759 -0.074567 16.88321 2.72471 9.38052 -0.361833 0.284492 0.110363 21.50073 2.72471 0.23271 0.361833 0.284492 -0.110363 11.71465 5.43858 0.18819 0.361833 -0.284492 -0.110363 7.09713 5.43858 9.33600 -0.361833 -0.284492 0.110363 3.93051 0.00000 2.60888 -0.036666 -0.000000 0.023286 14.88127 0.00000 6.91531 0.036666 -0.000000 -0.023286 2.22105 0.00000 5.86178 -0.105766 -0.000000 -0.078422 16.59073 0.00000 3.66241 0.105766 -0.000000 0.078422 22.95345 6.37544 1.39567 0.003599 0.034877 0.017554 15.43049 6.37544 8.21755 -0.003599 0.034877 -0.017554 5.64441 1.78786 8.17303 -0.003599 -0.034877 -0.017554 13.16737 1.78786 1.35116 0.003599 -0.034877 0.017554 20.28816 3.78361 8.74579 -0.086761 0.146813 -0.130628 18.09578 3.78361 0.86743 0.086761 0.146813 0.130628 8.30970 4.37969 0.82292 0.086761 -0.146813 0.130628 10.50208 4.37969 8.70127 -0.086761 -0.146813 -0.130628 20.66908 4.39567 4.01119 -0.123314 -0.238203 -0.270078 17.71486 4.39567 5.60203 0.123314 -0.238203 0.270078 7.92878 3.76762 5.55752 0.123314 0.238203 0.270078 10.88300 3.76762 3.96667 -0.123314 0.238203 -0.270078 20.53234 5.11693 6.31658 -0.038063 0.026043 0.291082 17.85160 5.11693 3.29664 0.038063 0.026043 -0.291082 8.06552 3.04637 3.25213 0.038063 -0.026043 -0.291082 10.74626 3.04637 6.27207 -0.038063 -0.026043 0.291082 20.64632 6.76867 4.54553 -0.026790 0.222827 -0.093014 17.73762 6.76867 5.06769 0.026790 0.222827 0.093014 7.95154 1.39462 5.02318 0.026790 -0.222827 0.093014 10.86024 1.39462 4.50102 -0.026790 -0.222827 -0.093014 20.24472 1.40914 9.19098 -0.197295 -0.576745 -0.116035 18.13922 1.40914 0.42224 0.197295 -0.576745 0.116035 8.35314 6.75415 0.37773 0.197295 0.576745 0.116035 10.45864 6.75415 9.14647 -0.197295 0.576745 -0.116035 20.96164 2.99204 1.59885 -0.090588 -0.013045 0.409372 17.42230 2.99204 8.01437 0.090588 -0.013045 -0.409372 7.63622 5.17125 7.96986 0.090588 0.013045 -0.409372 11.17556 5.17125 1.55433 -0.090588 0.013045 0.409372 22.57172 5.45566 5.06777 0.077287 0.044455 0.089899 15.81222 5.45566 4.54545 -0.077287 0.044455 -0.089899 6.02614 2.70763 4.50094 -0.077287 -0.044455 -0.089899 12.78564 2.70763 5.02326 0.077287 -0.044455 0.089899 3.40209 2.70326 0.18307 0.053701 -0.074750 0.043743 15.40969 2.70326 9.34113 -0.053701 -0.074750 -0.043743 25.19577 5.46003 9.38564 -0.053701 0.074750 -0.043743 13.18817 5.46003 0.22758 0.053701 0.074750 0.043743 0.62944 0.00000 2.05862 -0.189691 -0.000000 0.135197 18.18234 0.00000 7.46557 0.189691 -0.000000 -0.135197 9.70701 0.00000 6.88029 -0.060827 -0.000000 0.295198 9.10477 0.00000 2.64391 0.060827 -0.000000 -0.295198 3.65214 2.81541 6.18731 0.113696 0.090188 0.050457 15.15964 2.81541 3.33689 -0.113696 0.090188 -0.050457 24.94572 5.34789 3.38140 -0.113696 -0.090188 -0.050457 13.43822 5.34789 6.23182 0.113696 -0.090188 0.050457 19.95861 5.79233 1.49192 -0.205139 0.180869 0.250135 18.42533 5.79233 8.12130 0.205139 0.180869 -0.250135 8.63925 2.37096 8.07679 0.205139 -0.180869 -0.250135 10.17253 2.37096 1.44741 -0.205139 -0.180869 0.250135 19.49709 2.24953 6.25807 -0.290101 0.499593 -0.069349 18.88685 2.24953 3.35515 0.290101 0.499593 0.069349 9.10077 5.91377 3.31063 0.290101 -0.499593 0.069349 9.71101 5.91377 6.21356 -0.290101 -0.499593 -0.069349 3.58992 3.04825 3.23320 -0.017008 0.009204 0.011630 15.22186 3.04825 6.29100 0.017008 0.009204 -0.011630 25.00794 5.11504 6.33551 0.017008 -0.009204 -0.011630 13.37600 5.11504 3.27771 -0.017008 -0.009204 0.011630 11.99921 0.00000 7.97676 0.236229 -0.000000 0.099892 6.81257 0.00000 1.54743 -0.236229 -0.000000 -0.099892 1.58524 0.00000 2.27496 0.456659 -0.000000 0.001612 17.22654 0.00000 7.24924 -0.456659 -0.000000 -0.001612 0.15435 0.00000 2.90678 -0.057125 -0.000000 0.182387 18.65743 0.00000 6.61741 0.057125 -0.000000 -0.182387 10.66542 0.00000 7.24115 -0.134482 -0.000000 0.044508 8.14636 0.00000 2.28304 0.134482 -0.000000 -0.044508 9.13088 0.00000 7.67246 0.117702 -0.000000 -0.277460 9.68090 0.00000 1.85173 -0.117702 -0.000000 0.277460 4.31415 2.48100 6.86972 -0.108998 0.007391 -0.089769 14.49763 2.48100 2.65447 0.108998 0.007391 0.089769 24.28371 5.68230 2.69899 0.108998 -0.007391 0.089769 14.10024 5.68230 6.91424 -0.108998 -0.007391 -0.089769 3.08421 2.04409 5.95801 0.050249 -0.048811 0.002357 15.72757 2.04409 3.56618 -0.050249 -0.048811 -0.002357 25.51365 6.11921 3.61070 -0.050249 0.048811 -0.002357 12.87029 6.11921 6.00252 0.050249 0.048811 0.002357 20.92709 5.99134 1.44977 0.183106 -0.103518 0.002138 17.45685 5.99134 8.16345 -0.183106 -0.103518 -0.002138 7.67077 2.17195 8.11894 -0.183106 0.103518 -0.002138 11.14101 2.17195 1.40526 0.183106 0.103518 0.002138 19.56401 6.48629 2.06104 0.022118 -0.231803 0.179524 18.81993 6.48629 7.55218 -0.022118 -0.231803 -0.179524 9.03385 1.67700 7.50767 -0.022118 0.231803 -0.179524 9.77793 1.67700 2.01653 0.022118 0.231803 0.179524 20.33755 1.76121 6.22955 0.349234 -0.232562 0.034513 18.04639 1.76121 3.38367 -0.349234 -0.232562 -0.034513 8.26031 6.40209 3.33915 -0.349234 0.232562 -0.034513 10.55147 6.40209 6.18504 0.349234 0.232562 0.034513 18.86471 1.68072 6.72762 -0.096407 -0.079637 0.331956 19.51923 1.68072 2.88560 0.096407 -0.079637 -0.331956 9.73315 6.48257 2.84109 0.096407 0.079637 -0.331956 9.07863 6.48257 6.68311 -0.096407 0.079637 0.331956 3.66256 2.07153 3.10874 0.045406 -0.030288 0.038258 15.14922 2.07153 6.41546 -0.045406 -0.030288 -0.038258 24.93530 6.09176 6.45997 -0.045406 0.030288 -0.038258 13.44865 6.09176 3.15325 0.045406 0.030288 0.038258 22.32972 3.30025 2.85811 -0.068047 -0.004338 -0.043794 16.05422 3.30025 6.75511 0.068047 -0.004338 0.043794 6.26814 4.86304 6.71059 0.068047 0.004338 0.043794 12.54364 4.86304 2.81360 -0.068047 0.004338 -0.043794 12.93806 0.00000 7.65349 0.011836 -0.000000 -0.118543 5.87372 0.00000 1.87071 -0.011836 -0.000000 0.118543 12.03106 0.00000 8.95834 -0.035633 -0.000000 0.048459 6.78072 0.00000 0.56585 0.035633 -0.000000 -0.048459 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.4181524529 eV energy without entropy= -687.4181524529 energy(sigma->0) = -687.41815245 d Force = 0.1843079E+00[ 0.948E-01, 0.274E+00] d Energy = 0.2046347E+00-0.203E-01 d Force =-0.1201329E+02[-0.121E+02,-0.119E+02] d Ewald =-0.2451828E+02 0.125E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4638441E+00 (-0.2366581E+02) number of electron 560.0000031 magnetization augmentation part 35.3493389 magnetization free energy = -0.674788767412E+03 energy without entropy= -0.674788767412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4257494E+00 (-0.5634049E+00) number of electron 560.0000031 magnetization augmentation part 35.2596138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0164 1.0164 free energy = -0.675214516818E+03 energy without entropy= -0.675214516818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5690466E-01 (-0.1435160E-01) number of electron 560.0000031 magnetization augmentation part 35.2153050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 1.0150 1.7716 free energy = -0.675157612161E+03 energy without entropy= -0.675157612161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9409528E-02 (-0.8178069E-02) number of electron 560.0000031 magnetization augmentation part 35.2192058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3927 2.0653 1.0564 1.0564 free energy = -0.675148202633E+03 energy without entropy= -0.675148202633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.5603348E-03 (-0.1428965E-02) number of electron 560.0000031 magnetization augmentation part 35.2262915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 2.2967 1.1080 1.1080 0.8594 free energy = -0.675147642298E+03 energy without entropy= -0.675147642298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5993959E-04 (-0.2202263E-03) number of electron 560.0000031 magnetization augmentation part 35.2265875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 2.4702 1.2072 1.2072 0.9742 0.9742 free energy = -0.675147702238E+03 energy without entropy= -0.675147702238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6016 total energy-change (2. order) : 0.1317745E-03 (-0.3336526E-04) number of electron 560.0000031 magnetization augmentation part 35.2285166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4332 2.6000 1.7669 1.3418 0.9146 0.9879 0.9879 free energy = -0.675147570463E+03 energy without entropy= -0.675147570463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5578896E-04 (-0.1301338E-04) number of electron 560.0000031 magnetization augmentation part 35.2288546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4132 2.6557 1.7630 1.5674 1.0177 1.0177 0.9354 0.9354 free energy = -0.675147514675E+03 energy without entropy= -0.675147514675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1236617E-04 (-0.5695384E-05) number of electron 560.0000031 magnetization augmentation part 35.2290439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3850 2.6259 2.1412 1.0006 1.0006 1.3273 1.2666 0.8591 0.8591 free energy = -0.675147502308E+03 energy without entropy= -0.675147502308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.7039242E-05 (-0.4990142E-06) number of electron 560.0000031 magnetization augmentation part 35.2290439 magnetization free energy = -0.675147495269E+03 energy without entropy= -0.675147495269E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2438 2 -35.2438 3 -34.9853 4 -34.9853 5 -34.8642 6 -34.8642 7 -34.8642 8 -34.8642 9 -39.0842 10 -39.5630 11 -38.9305 12 -38.9305 13 -38.8443 14 -38.8443 15 -38.8443 16 -38.8443 17 -94.8673 18 -94.8673 19 -94.8673 20 -94.8673 21 -94.6692 22 -94.6691 23 -94.6692 24 -94.6691 25 -93.8376 26 -93.8376 27 -93.6337 28 -93.6337 29 -93.1999 30 -93.2000 31 -93.1999 32 -93.2000 33 -74.1289 34 -74.1289 35 -74.1289 36 -74.1289 37 -74.4105 38 -74.4106 39 -74.4105 40 -74.4106 41 -74.5068 42 -74.5068 43 -74.5068 44 -74.5068 45 -74.3879 46 -74.3879 47 -74.3879 48 -74.3879 49 -74.4972 50 -74.4972 51 -74.4972 52 -74.4972 53 -74.5161 54 -74.5161 55 -74.5161 56 -74.5161 57 -74.3979 58 -74.3979 59 -74.3979 60 -74.3979 61 -73.8805 62 -73.8805 63 -73.8805 64 -73.8805 65 -76.3103 66 -76.3103 67 -75.4705 68 -75.4705 69 -75.1678 70 -75.1678 71 -75.1678 72 -75.1678 73 -74.6094 74 -74.6094 75 -74.6094 76 -74.6094 77 -75.3044 78 -75.3044 79 -75.3044 80 -75.3044 81 -75.0855 82 -75.0855 83 -75.0855 84 -75.0855 85 -75.3656 86 -75.3656 87 -39.6640 88 -39.6640 89 -40.2906 90 -40.2906 91 -38.0129 92 -38.0129 93 -39.4333 94 -39.4333 95 -38.2616 96 -38.2616 97 -38.2616 98 -38.2616 99 -38.7557 100 -38.7557 101 -38.7557 102 -38.7557 103 -38.0220 104 -38.0220 105 -38.0220 106 -38.0220 107 -38.3691 108 -38.3690 109 -38.3691 110 -38.3690 111 -39.1760 112 -39.1759 113 -39.1760 114 -39.1759 115 -39.2948 116 -39.2947 117 -39.2948 118 -39.2947 119 -38.6595 120 -38.6595 121 -38.6595 122 -38.6595 123 -38.3265 124 -38.3266 125 -38.3265 126 -38.3266 127 -38.7030 128 -38.7030 129 -38.8753 130 -38.8753 E-fermi : -0.0976 XC(G=0): -8.5826 alpha+bet : -7.7897 Fermi energy: -0.0976260827 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9671 2.00000 2 -27.9671 2.00000 3 -27.7249 2.00000 4 -27.7249 2.00000 5 -27.6006 2.00000 6 -27.6006 2.00000 7 -27.5942 2.00000 8 -27.5942 2.00000 9 -23.4058 2.00000 10 -23.3971 2.00000 11 -23.3386 2.00000 12 -23.3360 2.00000 13 -23.2486 2.00000 14 -23.2406 2.00000 15 -23.1875 2.00000 16 -23.1814 2.00000 17 -21.0808 2.00000 18 -21.0707 2.00000 19 -20.2834 2.00000 20 -20.2714 2.00000 21 -20.2185 2.00000 22 -20.1751 2.00000 23 -20.1615 2.00000 24 -20.1192 2.00000 25 -19.8752 2.00000 26 -19.8729 2.00000 27 -19.7619 2.00000 28 -19.7576 2.00000 29 -19.7517 2.00000 30 -19.7503 2.00000 31 -19.7197 2.00000 32 -19.7128 2.00000 33 -19.6734 2.00000 34 -19.6701 2.00000 35 -19.3909 2.00000 36 -19.3555 2.00000 37 -19.3383 2.00000 38 -19.2972 2.00000 39 -19.2380 2.00000 40 -19.2360 2.00000 41 -19.1923 2.00000 42 -19.1882 2.00000 43 -19.1671 2.00000 44 -19.1488 2.00000 45 -19.1430 2.00000 46 -19.1383 2.00000 47 -19.1346 2.00000 48 -19.1254 2.00000 49 -19.0912 2.00000 50 -19.0717 2.00000 51 -18.9704 2.00000 52 -18.9577 2.00000 53 -18.9520 2.00000 54 -18.9495 2.00000 55 -18.9250 2.00000 56 -18.8975 2.00000 57 -18.8715 2.00000 58 -18.8361 2.00000 59 -18.6333 2.00000 60 -18.6317 2.00000 61 -18.5933 2.00000 62 -18.5885 2.00000 63 -13.4567 2.00000 64 -13.4558 2.00000 65 -13.1837 2.00000 66 -13.1837 2.00000 67 -12.9410 2.00000 68 -12.9386 2.00000 69 -12.8074 2.00000 70 -12.8071 2.00000 71 -11.4930 2.00000 72 -11.4930 2.00000 73 -11.4640 2.00000 74 -11.4613 2.00000 75 -11.4418 2.00000 76 -11.4418 2.00000 77 -11.2604 2.00000 78 -11.2585 2.00000 79 -11.2411 2.00000 80 -11.2374 2.00000 81 -11.2160 2.00000 82 -11.2147 2.00000 83 -11.1887 2.00000 84 -11.1875 2.00000 85 -11.1486 2.00000 86 -11.1444 2.00000 87 -11.1149 2.00000 88 -11.1116 2.00000 89 -11.1038 2.00000 90 -11.1037 2.00000 91 -11.1002 2.00000 92 -11.0979 2.00000 93 -11.0826 2.00000 94 -11.0820 2.00000 95 -9.4283 2.00000 96 -9.2606 2.00000 97 -9.1921 2.00000 98 -9.0516 2.00000 99 -9.0485 2.00000 100 -9.0364 2.00000 101 -9.0293 2.00000 102 -8.7851 2.00000 103 -8.7545 2.00000 104 -8.6615 2.00000 105 -8.2450 2.00000 106 -8.1776 2.00000 107 -8.1631 2.00000 108 -8.1523 2.00000 109 -8.0764 2.00000 110 -8.0517 2.00000 111 -7.9337 2.00000 112 -7.9141 2.00000 113 -7.7306 2.00000 114 -7.6586 2.00000 115 -7.6129 2.00000 116 -7.6029 2.00000 117 -7.5640 2.00000 118 -7.5491 2.00000 119 -7.5319 2.00000 120 -7.4786 2.00000 121 -7.3749 2.00000 122 -7.3113 2.00000 123 -7.2956 2.00000 124 -7.2236 2.00000 125 -7.0076 2.00000 126 -6.9602 2.00000 127 -6.9135 2.00000 128 -6.8902 2.00000 129 -6.7447 2.00000 130 -6.7009 2.00000 131 -6.6215 2.00000 132 -6.6107 2.00000 133 -6.5906 2.00000 134 -6.5680 2.00000 135 -6.5595 2.00000 136 -6.4239 2.00000 137 -6.3957 2.00000 138 -6.3695 2.00000 139 -6.2730 2.00000 140 -6.2453 2.00000 141 -6.2312 2.00000 142 -6.1985 2.00000 143 -6.1264 2.00000 144 -6.1242 2.00000 145 -6.0098 2.00000 146 -5.9875 2.00000 147 -5.8104 2.00000 148 -5.7491 2.00000 149 -5.6985 2.00000 150 -5.6748 2.00000 151 -5.6495 2.00000 152 -5.5806 2.00000 153 -5.3501 2.00000 154 -5.3231 2.00000 155 -5.0559 2.00000 156 -5.0033 2.00000 157 -4.9426 2.00000 158 -4.8090 2.00000 159 -4.7765 2.00000 160 -4.7715 2.00000 161 -4.7249 2.00000 162 -4.5259 2.00000 163 -4.4996 2.00000 164 -4.4797 2.00000 165 -4.3253 2.00000 166 -4.1713 2.00000 167 -4.0520 2.00000 168 -3.9694 2.00000 169 -3.9127 2.00000 170 -3.7482 2.00000 171 -3.7452 2.00000 172 -3.7124 2.00000 173 -3.5541 2.00000 174 -3.5504 2.00000 175 -3.5367 2.00000 176 -3.5034 2.00000 177 -3.4488 2.00000 178 -3.4221 2.00000 179 -3.3917 2.00000 180 -3.3783 2.00000 181 -3.2973 2.00000 182 -3.2939 2.00000 183 -3.2594 2.00000 184 -3.2091 2.00000 185 -3.2062 2.00000 186 -3.1460 2.00000 187 -3.1304 2.00000 188 -3.1254 2.00000 189 -3.1186 2.00000 190 -3.0505 2.00000 191 -3.0282 2.00000 192 -3.0251 2.00000 193 -3.0014 2.00000 194 -2.9932 2.00000 195 -2.9334 2.00000 196 -2.9239 2.00000 197 -2.8616 2.00000 198 -2.8405 2.00000 199 -2.8257 2.00000 200 -2.7941 2.00000 201 -2.7324 2.00000 202 -2.7314 2.00000 203 -2.6768 2.00000 204 -2.6554 2.00000 205 -2.6026 2.00000 206 -2.5823 2.00000 207 -2.5404 2.00000 208 -2.5007 2.00000 209 -2.4910 2.00000 210 -2.4372 2.00000 211 -2.4207 2.00000 212 -2.4042 2.00000 213 -2.3962 2.00000 214 -2.3620 2.00000 215 -2.3572 2.00000 216 -2.3304 2.00000 217 -2.3091 2.00000 218 -2.3079 2.00000 219 -2.2647 2.00000 220 -2.1890 2.00000 221 -2.0802 2.00000 222 -2.0643 2.00000 223 -2.0390 2.00000 224 -1.9043 2.00000 225 -1.8756 2.00000 226 -1.8709 2.00000 227 -1.8648 2.00000 228 -1.8095 2.00000 229 -1.7815 2.00000 230 -1.7450 2.00000 231 -1.7387 2.00000 232 -1.7160 2.00000 233 -1.6569 2.00000 234 -1.6272 2.00000 235 -1.6243 2.00000 236 -1.5748 2.00000 237 -1.5072 2.00000 238 -1.4826 2.00000 239 -1.4579 2.00000 240 -1.4412 2.00000 241 -1.3965 2.00000 242 -1.3484 2.00000 243 -1.2922 2.00000 244 -1.2851 2.00000 245 -1.2013 2.00000 246 -1.1478 2.00000 247 -1.1410 2.00000 248 -1.1297 2.00000 249 -1.0735 2.00000 250 -1.0402 2.00000 251 -1.0154 2.00000 252 -1.0128 2.00000 253 -0.9928 2.00000 254 -0.9878 2.00000 255 -0.9537 2.00000 256 -0.9364 2.00000 257 -0.9288 2.00000 258 -0.9127 2.00000 259 -0.8652 2.00000 260 -0.8574 2.00000 261 -0.8517 2.00000 262 -0.8517 2.00000 263 -0.8257 2.00000 264 -0.8196 2.00000 265 -0.8041 2.00000 266 -0.7552 2.00000 267 -0.7526 2.00000 268 -0.7229 2.00000 269 -0.7176 2.00000 270 -0.6930 2.00000 271 -0.6882 2.00000 272 -0.6471 2.00000 273 -0.6305 2.00000 274 -0.5996 2.00000 275 -0.5257 2.00000 276 -0.5207 2.00000 277 -0.4857 2.00000 278 -0.4815 2.00000 279 -0.4494 2.00000 280 -0.4227 2.00000 281 4.3169 0.00000 282 5.0496 0.00000 283 5.6342 0.00000 284 5.9124 0.00000 285 5.9584 0.00000 286 6.2925 0.00000 287 6.4286 0.00000 288 6.4420 0.00000 289 6.4699 0.00000 290 6.5306 0.00000 291 6.9516 0.00000 292 6.9677 0.00000 293 7.0752 0.00000 294 7.1120 0.00000 295 7.2045 0.00000 296 7.3013 0.00000 297 7.3597 0.00000 298 7.3753 0.00000 299 7.4912 0.00000 300 7.5813 0.00000 301 7.5925 0.00000 302 7.5969 0.00000 303 7.6352 0.00000 304 7.7348 0.00000 305 7.7779 0.00000 306 7.8188 0.00000 307 7.8429 0.00000 308 7.8589 0.00000 309 7.8989 0.00000 310 7.9332 0.00000 311 7.9499 0.00000 312 7.9508 0.00000 313 7.9705 0.00000 314 8.0474 0.00000 315 8.1703 0.00000 316 8.1799 0.00000 317 8.2357 0.00000 318 8.2687 0.00000 319 8.2780 0.00000 320 8.2820 0.00000 321 8.3046 0.00000 322 8.3080 0.00000 323 8.3468 0.00000 324 8.3945 0.00000 325 8.4106 0.00000 326 8.4339 0.00000 327 8.4441 0.00000 328 8.5143 0.00000 329 8.5216 0.00000 330 8.5643 0.00000 331 8.5889 0.00000 332 8.6690 0.00000 333 8.7124 0.00000 334 8.7240 0.00000 335 8.7951 0.00000 336 8.7996 0.00000 337 8.8285 0.00000 338 8.8363 0.00000 339 8.9040 0.00000 340 8.9299 0.00000 341 8.9392 0.00000 342 8.9524 0.00000 343 9.0119 0.00000 344 9.0478 0.00000 345 9.0598 0.00000 346 9.1135 0.00000 347 9.1255 0.00000 348 9.1292 0.00000 349 9.2038 0.00000 350 9.2181 0.00000 351 9.2848 0.00000 352 9.3852 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9671 2.00000 2 -27.9671 2.00000 3 -27.7249 2.00000 4 -27.7249 2.00000 5 -27.6006 2.00000 6 -27.6006 2.00000 7 -27.5942 2.00000 8 -27.5942 2.00000 9 -23.4050 2.00000 10 -23.3980 2.00000 11 -23.3393 2.00000 12 -23.3351 2.00000 13 -23.2491 2.00000 14 -23.2402 2.00000 15 -23.1870 2.00000 16 -23.1819 2.00000 17 -21.0808 2.00000 18 -21.0707 2.00000 19 -20.2835 2.00000 20 -20.2716 2.00000 21 -20.2184 2.00000 22 -20.1750 2.00000 23 -20.1615 2.00000 24 -20.1193 2.00000 25 -19.8741 2.00000 26 -19.8739 2.00000 27 -19.7600 2.00000 28 -19.7600 2.00000 29 -19.7512 2.00000 30 -19.7508 2.00000 31 -19.7198 2.00000 32 -19.7137 2.00000 33 -19.6713 2.00000 34 -19.6709 2.00000 35 -19.3911 2.00000 36 -19.3598 2.00000 37 -19.3384 2.00000 38 -19.2878 2.00000 39 -19.2392 2.00000 40 -19.2330 2.00000 41 -19.1984 2.00000 42 -19.1943 2.00000 43 -19.1563 2.00000 44 -19.1557 2.00000 45 -19.1489 2.00000 46 -19.1368 2.00000 47 -19.1337 2.00000 48 -19.1239 2.00000 49 -19.0833 2.00000 50 -19.0759 2.00000 51 -18.9703 2.00000 52 -18.9566 2.00000 53 -18.9524 2.00000 54 -18.9491 2.00000 55 -18.9293 2.00000 56 -18.8949 2.00000 57 -18.8694 2.00000 58 -18.8380 2.00000 59 -18.6329 2.00000 60 -18.6320 2.00000 61 -18.5919 2.00000 62 -18.5899 2.00000 63 -13.4564 2.00000 64 -13.4561 2.00000 65 -13.1839 2.00000 66 -13.1835 2.00000 67 -12.9403 2.00000 68 -12.9393 2.00000 69 -12.8077 2.00000 70 -12.8065 2.00000 71 -11.4934 2.00000 72 -11.4928 2.00000 73 -11.4631 2.00000 74 -11.4621 2.00000 75 -11.4418 2.00000 76 -11.4417 2.00000 77 -11.2594 2.00000 78 -11.2593 2.00000 79 -11.2402 2.00000 80 -11.2395 2.00000 81 -11.2153 2.00000 82 -11.2148 2.00000 83 -11.1884 2.00000 84 -11.1882 2.00000 85 -11.1464 2.00000 86 -11.1463 2.00000 87 -11.1133 2.00000 88 -11.1132 2.00000 89 -11.1040 2.00000 90 -11.1036 2.00000 91 -11.0991 2.00000 92 -11.0990 2.00000 93 -11.0823 2.00000 94 -11.0823 2.00000 95 -9.4005 2.00000 96 -9.3195 2.00000 97 -9.1595 2.00000 98 -9.1047 2.00000 99 -9.0337 2.00000 100 -9.0324 2.00000 101 -8.9344 2.00000 102 -8.8742 2.00000 103 -8.7010 2.00000 104 -8.6905 2.00000 105 -8.2449 2.00000 106 -8.1799 2.00000 107 -8.1603 2.00000 108 -8.1534 2.00000 109 -8.0747 2.00000 110 -8.0494 2.00000 111 -7.9289 2.00000 112 -7.9233 2.00000 113 -7.7047 2.00000 114 -7.6974 2.00000 115 -7.6159 2.00000 116 -7.5944 2.00000 117 -7.5492 2.00000 118 -7.5388 2.00000 119 -7.5072 2.00000 120 -7.4999 2.00000 121 -7.3791 2.00000 122 -7.3162 2.00000 123 -7.2817 2.00000 124 -7.2326 2.00000 125 -7.0461 2.00000 126 -6.9512 2.00000 127 -6.9189 2.00000 128 -6.9168 2.00000 129 -6.7055 2.00000 130 -6.6685 2.00000 131 -6.6540 2.00000 132 -6.6386 2.00000 133 -6.5595 2.00000 134 -6.5570 2.00000 135 -6.5042 2.00000 136 -6.4452 2.00000 137 -6.4213 2.00000 138 -6.3964 2.00000 139 -6.2574 2.00000 140 -6.2504 2.00000 141 -6.2210 2.00000 142 -6.2137 2.00000 143 -6.1248 2.00000 144 -6.1222 2.00000 145 -6.0203 2.00000 146 -5.9762 2.00000 147 -5.7989 2.00000 148 -5.7604 2.00000 149 -5.6813 2.00000 150 -5.6769 2.00000 151 -5.6582 2.00000 152 -5.5803 2.00000 153 -5.3404 2.00000 154 -5.3386 2.00000 155 -5.0288 2.00000 156 -4.9847 2.00000 157 -4.9748 2.00000 158 -4.8222 2.00000 159 -4.7667 2.00000 160 -4.7496 2.00000 161 -4.7425 2.00000 162 -4.5143 2.00000 163 -4.5084 2.00000 164 -4.5003 2.00000 165 -4.3055 2.00000 166 -4.1856 2.00000 167 -4.0471 2.00000 168 -3.9781 2.00000 169 -3.9363 2.00000 170 -3.8120 2.00000 171 -3.6528 2.00000 172 -3.6272 2.00000 173 -3.6105 2.00000 174 -3.5944 2.00000 175 -3.5078 2.00000 176 -3.5041 2.00000 177 -3.4701 2.00000 178 -3.4282 2.00000 179 -3.4062 2.00000 180 -3.4036 2.00000 181 -3.2902 2.00000 182 -3.2838 2.00000 183 -3.2273 2.00000 184 -3.2235 2.00000 185 -3.1604 2.00000 186 -3.1473 2.00000 187 -3.1336 2.00000 188 -3.1195 2.00000 189 -3.1020 2.00000 190 -3.0737 2.00000 191 -3.0567 2.00000 192 -3.0278 2.00000 193 -3.0042 2.00000 194 -3.0042 2.00000 195 -2.9496 2.00000 196 -2.9191 2.00000 197 -2.8973 2.00000 198 -2.8312 2.00000 199 -2.8182 2.00000 200 -2.7789 2.00000 201 -2.7258 2.00000 202 -2.7141 2.00000 203 -2.6908 2.00000 204 -2.6390 2.00000 205 -2.5825 2.00000 206 -2.5725 2.00000 207 -2.5256 2.00000 208 -2.5177 2.00000 209 -2.4501 2.00000 210 -2.4421 2.00000 211 -2.4108 2.00000 212 -2.4053 2.00000 213 -2.3806 2.00000 214 -2.3728 2.00000 215 -2.3667 2.00000 216 -2.3368 2.00000 217 -2.3301 2.00000 218 -2.3259 2.00000 219 -2.2272 2.00000 220 -2.2162 2.00000 221 -2.0817 2.00000 222 -2.0620 2.00000 223 -2.0263 2.00000 224 -1.9250 2.00000 225 -1.8928 2.00000 226 -1.8692 2.00000 227 -1.8393 2.00000 228 -1.8285 2.00000 229 -1.7726 2.00000 230 -1.7472 2.00000 231 -1.7339 2.00000 232 -1.7236 2.00000 233 -1.6552 2.00000 234 -1.6350 2.00000 235 -1.6083 2.00000 236 -1.5977 2.00000 237 -1.5022 2.00000 238 -1.4890 2.00000 239 -1.4590 2.00000 240 -1.4175 2.00000 241 -1.3973 2.00000 242 -1.3585 2.00000 243 -1.2986 2.00000 244 -1.2824 2.00000 245 -1.2307 2.00000 246 -1.1597 2.00000 247 -1.1200 2.00000 248 -1.1107 2.00000 249 -1.0425 2.00000 250 -1.0306 2.00000 251 -1.0209 2.00000 252 -1.0122 2.00000 253 -0.9993 2.00000 254 -0.9945 2.00000 255 -0.9808 2.00000 256 -0.9585 2.00000 257 -0.9369 2.00000 258 -0.8976 2.00000 259 -0.8686 2.00000 260 -0.8663 2.00000 261 -0.8417 2.00000 262 -0.8343 2.00000 263 -0.8242 2.00000 264 -0.8100 2.00000 265 -0.7732 2.00000 266 -0.7528 2.00000 267 -0.7491 2.00000 268 -0.7247 2.00000 269 -0.7230 2.00000 270 -0.7151 2.00000 271 -0.6852 2.00000 272 -0.6693 2.00000 273 -0.6239 2.00000 274 -0.6022 2.00000 275 -0.5616 2.00000 276 -0.4880 2.00000 277 -0.4862 2.00000 278 -0.4633 2.00000 279 -0.4576 2.00000 280 -0.4367 2.00000 281 4.5960 0.00000 282 4.7347 0.00000 283 5.6804 0.00000 284 5.8129 0.00000 285 5.8897 0.00000 286 6.1917 0.00000 287 6.3785 0.00000 288 6.4476 0.00000 289 6.6612 0.00000 290 6.7743 0.00000 291 6.8376 0.00000 292 6.9732 0.00000 293 7.1392 0.00000 294 7.1400 0.00000 295 7.2197 0.00000 296 7.2597 0.00000 297 7.3603 0.00000 298 7.3963 0.00000 299 7.5279 0.00000 300 7.5541 0.00000 301 7.5802 0.00000 302 7.6204 0.00000 303 7.6312 0.00000 304 7.6565 0.00000 305 7.7548 0.00000 306 7.7919 0.00000 307 7.8216 0.00000 308 7.8614 0.00000 309 7.9084 0.00000 310 7.9448 0.00000 311 7.9876 0.00000 312 8.0031 0.00000 313 8.0410 0.00000 314 8.0922 0.00000 315 8.1152 0.00000 316 8.1182 0.00000 317 8.1648 0.00000 318 8.2109 0.00000 319 8.2128 0.00000 320 8.2512 0.00000 321 8.2795 0.00000 322 8.3141 0.00000 323 8.3748 0.00000 324 8.3810 0.00000 325 8.4641 0.00000 326 8.4777 0.00000 327 8.5542 0.00000 328 8.5718 0.00000 329 8.5911 0.00000 330 8.6030 0.00000 331 8.6424 0.00000 332 8.6538 0.00000 333 8.6812 0.00000 334 8.6876 0.00000 335 8.7518 0.00000 336 8.7673 0.00000 337 8.8225 0.00000 338 8.8371 0.00000 339 8.8394 0.00000 340 8.8677 0.00000 341 8.9132 0.00000 342 8.9205 0.00000 343 8.9732 0.00000 344 9.0285 0.00000 345 9.0852 0.00000 346 9.1013 0.00000 347 9.1359 0.00000 348 9.1745 0.00000 349 9.2075 0.00000 350 9.2274 0.00000 351 9.2864 0.00000 352 9.3379 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9671 2.00000 2 -27.9671 2.00000 3 -27.7249 2.00000 4 -27.7249 2.00000 5 -27.6006 2.00000 6 -27.6006 2.00000 7 -27.5942 2.00000 8 -27.5942 2.00000 9 -23.4042 2.00000 10 -23.3987 2.00000 11 -23.3403 2.00000 12 -23.3343 2.00000 13 -23.2495 2.00000 14 -23.2397 2.00000 15 -23.1866 2.00000 16 -23.1824 2.00000 17 -21.0807 2.00000 18 -21.0708 2.00000 19 -20.2834 2.00000 20 -20.2715 2.00000 21 -20.2184 2.00000 22 -20.1754 2.00000 23 -20.1616 2.00000 24 -20.1190 2.00000 25 -19.8756 2.00000 26 -19.8724 2.00000 27 -19.7615 2.00000 28 -19.7591 2.00000 29 -19.7524 2.00000 30 -19.7495 2.00000 31 -19.7198 2.00000 32 -19.7145 2.00000 33 -19.6707 2.00000 34 -19.6707 2.00000 35 -19.3913 2.00000 36 -19.3569 2.00000 37 -19.3388 2.00000 38 -19.2915 2.00000 39 -19.2403 2.00000 40 -19.2360 2.00000 41 -19.1926 2.00000 42 -19.1922 2.00000 43 -19.1673 2.00000 44 -19.1490 2.00000 45 -19.1464 2.00000 46 -19.1461 2.00000 47 -19.1289 2.00000 48 -19.1164 2.00000 49 -19.0880 2.00000 50 -19.0761 2.00000 51 -18.9682 2.00000 52 -18.9568 2.00000 53 -18.9535 2.00000 54 -18.9497 2.00000 55 -18.9324 2.00000 56 -18.8916 2.00000 57 -18.8679 2.00000 58 -18.8401 2.00000 59 -18.6344 2.00000 60 -18.6304 2.00000 61 -18.5914 2.00000 62 -18.5905 2.00000 63 -13.4570 2.00000 64 -13.4555 2.00000 65 -13.1841 2.00000 66 -13.1832 2.00000 67 -12.9399 2.00000 68 -12.9396 2.00000 69 -12.8083 2.00000 70 -12.8058 2.00000 71 -11.4938 2.00000 72 -11.4926 2.00000 73 -11.4629 2.00000 74 -11.4623 2.00000 75 -11.4418 2.00000 76 -11.4417 2.00000 77 -11.2602 2.00000 78 -11.2585 2.00000 79 -11.2406 2.00000 80 -11.2387 2.00000 81 -11.2170 2.00000 82 -11.2144 2.00000 83 -11.1890 2.00000 84 -11.1870 2.00000 85 -11.1482 2.00000 86 -11.1451 2.00000 87 -11.1150 2.00000 88 -11.1114 2.00000 89 -11.1052 2.00000 90 -11.1027 2.00000 91 -11.1009 2.00000 92 -11.0970 2.00000 93 -11.0829 2.00000 94 -11.0819 2.00000 95 -9.4303 2.00000 96 -9.2507 2.00000 97 -9.1710 2.00000 98 -9.0651 2.00000 99 -9.0503 2.00000 100 -9.0393 2.00000 101 -9.0082 2.00000 102 -8.8261 2.00000 103 -8.8023 2.00000 104 -8.5998 2.00000 105 -8.2392 2.00000 106 -8.1772 2.00000 107 -8.1664 2.00000 108 -8.1593 2.00000 109 -8.0731 2.00000 110 -8.0511 2.00000 111 -7.9266 2.00000 112 -7.9262 2.00000 113 -7.7442 2.00000 114 -7.6408 2.00000 115 -7.6361 2.00000 116 -7.5659 2.00000 117 -7.5561 2.00000 118 -7.5522 2.00000 119 -7.5136 2.00000 120 -7.4811 2.00000 121 -7.3791 2.00000 122 -7.3264 2.00000 123 -7.3141 2.00000 124 -7.2373 2.00000 125 -7.0323 2.00000 126 -6.9394 2.00000 127 -6.9135 2.00000 128 -6.8919 2.00000 129 -6.7772 2.00000 130 -6.7149 2.00000 131 -6.5977 2.00000 132 -6.5836 2.00000 133 -6.5707 2.00000 134 -6.5406 2.00000 135 -6.4916 2.00000 136 -6.4689 2.00000 137 -6.4427 2.00000 138 -6.4000 2.00000 139 -6.2548 2.00000 140 -6.2427 2.00000 141 -6.2351 2.00000 142 -6.2020 2.00000 143 -6.1312 2.00000 144 -6.1163 2.00000 145 -6.0334 2.00000 146 -5.9616 2.00000 147 -5.7877 2.00000 148 -5.7720 2.00000 149 -5.6816 2.00000 150 -5.6649 2.00000 151 -5.6643 2.00000 152 -5.5803 2.00000 153 -5.3927 2.00000 154 -5.2861 2.00000 155 -5.0115 2.00000 156 -5.0008 2.00000 157 -4.9648 2.00000 158 -4.8198 2.00000 159 -4.8114 2.00000 160 -4.7340 2.00000 161 -4.7154 2.00000 162 -4.5778 2.00000 163 -4.5088 2.00000 164 -4.4611 2.00000 165 -4.2973 2.00000 166 -4.1911 2.00000 167 -4.0497 2.00000 168 -3.9815 2.00000 169 -3.9359 2.00000 170 -3.7450 2.00000 171 -3.7356 2.00000 172 -3.7078 2.00000 173 -3.5958 2.00000 174 -3.5321 2.00000 175 -3.5199 2.00000 176 -3.4924 2.00000 177 -3.4387 2.00000 178 -3.4367 2.00000 179 -3.4271 2.00000 180 -3.4115 2.00000 181 -3.2755 2.00000 182 -3.2643 2.00000 183 -3.2500 2.00000 184 -3.2102 2.00000 185 -3.2041 2.00000 186 -3.1344 2.00000 187 -3.1297 2.00000 188 -3.1017 2.00000 189 -3.0947 2.00000 190 -3.0744 2.00000 191 -3.0472 2.00000 192 -3.0340 2.00000 193 -3.0044 2.00000 194 -2.9503 2.00000 195 -2.9472 2.00000 196 -2.9301 2.00000 197 -2.9069 2.00000 198 -2.8482 2.00000 199 -2.7899 2.00000 200 -2.7774 2.00000 201 -2.7188 2.00000 202 -2.7030 2.00000 203 -2.6370 2.00000 204 -2.6370 2.00000 205 -2.6299 2.00000 206 -2.5878 2.00000 207 -2.5723 2.00000 208 -2.5073 2.00000 209 -2.4421 2.00000 210 -2.4334 2.00000 211 -2.4331 2.00000 212 -2.4031 2.00000 213 -2.4008 2.00000 214 -2.3663 2.00000 215 -2.3661 2.00000 216 -2.3590 2.00000 217 -2.3347 2.00000 218 -2.2850 2.00000 219 -2.2378 2.00000 220 -2.2193 2.00000 221 -2.0786 2.00000 222 -2.0574 2.00000 223 -2.0315 2.00000 224 -1.9104 2.00000 225 -1.9100 2.00000 226 -1.8809 2.00000 227 -1.8464 2.00000 228 -1.8111 2.00000 229 -1.7763 2.00000 230 -1.7362 2.00000 231 -1.7333 2.00000 232 -1.7115 2.00000 233 -1.6543 2.00000 234 -1.6421 2.00000 235 -1.6356 2.00000 236 -1.5649 2.00000 237 -1.4995 2.00000 238 -1.4967 2.00000 239 -1.4640 2.00000 240 -1.4203 2.00000 241 -1.3835 2.00000 242 -1.3607 2.00000 243 -1.3246 2.00000 244 -1.2735 2.00000 245 -1.2725 2.00000 246 -1.1533 2.00000 247 -1.1047 2.00000 248 -1.0786 2.00000 249 -1.0382 2.00000 250 -1.0353 2.00000 251 -1.0349 2.00000 252 -1.0208 2.00000 253 -1.0103 2.00000 254 -1.0083 2.00000 255 -0.9557 2.00000 256 -0.9531 2.00000 257 -0.9208 2.00000 258 -0.9008 2.00000 259 -0.8750 2.00000 260 -0.8562 2.00000 261 -0.8245 2.00000 262 -0.8210 2.00000 263 -0.8122 2.00000 264 -0.8017 2.00000 265 -0.7878 2.00000 266 -0.7824 2.00000 267 -0.7592 2.00000 268 -0.7440 2.00000 269 -0.7238 2.00000 270 -0.7232 2.00000 271 -0.6741 2.00000 272 -0.6613 2.00000 273 -0.6212 2.00000 274 -0.6043 2.00000 275 -0.5541 2.00000 276 -0.5282 2.00000 277 -0.4941 2.00000 278 -0.4628 2.00000 279 -0.4368 2.00000 280 -0.4214 2.00000 281 4.6953 0.00000 282 4.8698 0.00000 283 5.1847 0.00000 284 5.8847 0.00000 285 6.0067 0.00000 286 6.3022 0.00000 287 6.3302 0.00000 288 6.3637 0.00000 289 6.5893 0.00000 290 6.7329 0.00000 291 7.0145 0.00000 292 7.0209 0.00000 293 7.1198 0.00000 294 7.1664 0.00000 295 7.2645 0.00000 296 7.3311 0.00000 297 7.3787 0.00000 298 7.3877 0.00000 299 7.4547 0.00000 300 7.5233 0.00000 301 7.5673 0.00000 302 7.6128 0.00000 303 7.6766 0.00000 304 7.7550 0.00000 305 7.7810 0.00000 306 7.8115 0.00000 307 7.8271 0.00000 308 7.8581 0.00000 309 7.8756 0.00000 310 7.9078 0.00000 311 7.9503 0.00000 312 8.0009 0.00000 313 8.0513 0.00000 314 8.0763 0.00000 315 8.1068 0.00000 316 8.1337 0.00000 317 8.2005 0.00000 318 8.2184 0.00000 319 8.2547 0.00000 320 8.2620 0.00000 321 8.3147 0.00000 322 8.3193 0.00000 323 8.3332 0.00000 324 8.3340 0.00000 325 8.4536 0.00000 326 8.4634 0.00000 327 8.5259 0.00000 328 8.5528 0.00000 329 8.5532 0.00000 330 8.5615 0.00000 331 8.6020 0.00000 332 8.6240 0.00000 333 8.7095 0.00000 334 8.7626 0.00000 335 8.7629 0.00000 336 8.7959 0.00000 337 8.7987 0.00000 338 8.8161 0.00000 339 8.8328 0.00000 340 8.8454 0.00000 341 8.9078 0.00000 342 8.9481 0.00000 343 8.9684 0.00000 344 8.9865 0.00000 345 9.0874 0.00000 346 9.0882 0.00000 347 9.1250 0.00000 348 9.1359 0.00000 349 9.1386 0.00000 350 9.2287 0.00000 351 9.2463 0.00000 352 9.2779 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9671 2.00000 2 -27.9670 2.00000 3 -27.7249 2.00000 4 -27.7249 2.00000 5 -27.6006 2.00000 6 -27.6005 2.00000 7 -27.5942 2.00000 8 -27.5942 2.00000 9 -23.4052 2.00000 10 -23.3965 2.00000 11 -23.3382 2.00000 12 -23.3356 2.00000 13 -23.2491 2.00000 14 -23.2412 2.00000 15 -23.1877 2.00000 16 -23.1816 2.00000 17 -21.0763 2.00000 18 -21.0751 2.00000 19 -20.2788 2.00000 20 -20.2761 2.00000 21 -20.2294 2.00000 22 -20.1697 2.00000 23 -20.1631 2.00000 24 -20.1098 2.00000 25 -19.8742 2.00000 26 -19.8728 2.00000 27 -19.7634 2.00000 28 -19.7583 2.00000 29 -19.7508 2.00000 30 -19.7493 2.00000 31 -19.7178 2.00000 32 -19.7164 2.00000 33 -19.6711 2.00000 34 -19.6680 2.00000 35 -19.4264 2.00000 36 -19.3554 2.00000 37 -19.2927 2.00000 38 -19.2636 2.00000 39 -19.2374 2.00000 40 -19.2207 2.00000 41 -19.2201 2.00000 42 -19.2173 2.00000 43 -19.1702 2.00000 44 -19.1548 2.00000 45 -19.1476 2.00000 46 -19.1339 2.00000 47 -19.1209 2.00000 48 -19.1136 2.00000 49 -19.1040 2.00000 50 -19.0836 2.00000 51 -18.9726 2.00000 52 -18.9556 2.00000 53 -18.9517 2.00000 54 -18.9495 2.00000 55 -18.9248 2.00000 56 -18.8966 2.00000 57 -18.8721 2.00000 58 -18.8356 2.00000 59 -18.6329 2.00000 60 -18.6313 2.00000 61 -18.5928 2.00000 62 -18.5882 2.00000 63 -13.4638 2.00000 64 -13.4636 2.00000 65 -13.1728 2.00000 66 -13.1723 2.00000 67 -12.9419 2.00000 68 -12.9396 2.00000 69 -12.8080 2.00000 70 -12.8060 2.00000 71 -11.4945 2.00000 72 -11.4933 2.00000 73 -11.4639 2.00000 74 -11.4623 2.00000 75 -11.4463 2.00000 76 -11.4459 2.00000 77 -11.2580 2.00000 78 -11.2562 2.00000 79 -11.2420 2.00000 80 -11.2379 2.00000 81 -11.2156 2.00000 82 -11.2146 2.00000 83 -11.1901 2.00000 84 -11.1880 2.00000 85 -11.1483 2.00000 86 -11.1444 2.00000 87 -11.1153 2.00000 88 -11.1120 2.00000 89 -11.1055 2.00000 90 -11.1038 2.00000 91 -11.0988 2.00000 92 -11.0971 2.00000 93 -11.0817 2.00000 94 -11.0815 2.00000 95 -9.3319 2.00000 96 -9.1776 2.00000 97 -9.1422 2.00000 98 -9.0852 2.00000 99 -9.0638 2.00000 100 -9.0221 2.00000 101 -8.9873 2.00000 102 -8.9001 2.00000 103 -8.8747 2.00000 104 -8.7848 2.00000 105 -8.1960 2.00000 106 -8.1927 2.00000 107 -8.1739 2.00000 108 -8.1725 2.00000 109 -8.0800 2.00000 110 -8.0320 2.00000 111 -7.9286 2.00000 112 -7.9148 2.00000 113 -7.7339 2.00000 114 -7.6655 2.00000 115 -7.6041 2.00000 116 -7.5700 2.00000 117 -7.5586 2.00000 118 -7.5520 2.00000 119 -7.5076 2.00000 120 -7.4864 2.00000 121 -7.3462 2.00000 122 -7.3323 2.00000 123 -7.3209 2.00000 124 -7.2099 2.00000 125 -7.0388 2.00000 126 -6.9798 2.00000 127 -6.8598 2.00000 128 -6.8275 2.00000 129 -6.7252 2.00000 130 -6.6790 2.00000 131 -6.6711 2.00000 132 -6.6160 2.00000 133 -6.5535 2.00000 134 -6.5042 2.00000 135 -6.4831 2.00000 136 -6.4196 2.00000 137 -6.3803 2.00000 138 -6.3746 2.00000 139 -6.3290 2.00000 140 -6.2981 2.00000 141 -6.2663 2.00000 142 -6.1985 2.00000 143 -6.1705 2.00000 144 -6.1581 2.00000 145 -5.9940 2.00000 146 -5.9924 2.00000 147 -5.8117 2.00000 148 -5.7395 2.00000 149 -5.7085 2.00000 150 -5.6966 2.00000 151 -5.6458 2.00000 152 -5.5653 2.00000 153 -5.3007 2.00000 154 -5.2951 2.00000 155 -5.0326 2.00000 156 -5.0118 2.00000 157 -4.9724 2.00000 158 -4.7932 2.00000 159 -4.7919 2.00000 160 -4.7843 2.00000 161 -4.7415 2.00000 162 -4.5441 2.00000 163 -4.4975 2.00000 164 -4.4657 2.00000 165 -4.3076 2.00000 166 -4.2032 2.00000 167 -4.0657 2.00000 168 -3.9522 2.00000 169 -3.9088 2.00000 170 -3.8035 2.00000 171 -3.7453 2.00000 172 -3.6662 2.00000 173 -3.5615 2.00000 174 -3.5474 2.00000 175 -3.5404 2.00000 176 -3.4860 2.00000 177 -3.4549 2.00000 178 -3.4509 2.00000 179 -3.4173 2.00000 180 -3.4083 2.00000 181 -3.2285 2.00000 182 -3.2167 2.00000 183 -3.1973 2.00000 184 -3.1853 2.00000 185 -3.1846 2.00000 186 -3.1759 2.00000 187 -3.1724 2.00000 188 -3.0977 2.00000 189 -3.0970 2.00000 190 -3.0705 2.00000 191 -3.0624 2.00000 192 -3.0417 2.00000 193 -2.9770 2.00000 194 -2.9497 2.00000 195 -2.9495 2.00000 196 -2.9059 2.00000 197 -2.8598 2.00000 198 -2.8337 2.00000 199 -2.8272 2.00000 200 -2.7559 2.00000 201 -2.7464 2.00000 202 -2.7380 2.00000 203 -2.6698 2.00000 204 -2.6543 2.00000 205 -2.6361 2.00000 206 -2.6248 2.00000 207 -2.6168 2.00000 208 -2.5909 2.00000 209 -2.4810 2.00000 210 -2.4781 2.00000 211 -2.4487 2.00000 212 -2.4072 2.00000 213 -2.3489 2.00000 214 -2.3334 2.00000 215 -2.3309 2.00000 216 -2.3021 2.00000 217 -2.2598 2.00000 218 -2.2443 2.00000 219 -2.2025 2.00000 220 -2.1803 2.00000 221 -2.1209 2.00000 222 -2.0052 2.00000 223 -1.9929 2.00000 224 -1.9128 2.00000 225 -1.8884 2.00000 226 -1.8830 2.00000 227 -1.8757 2.00000 228 -1.8124 2.00000 229 -1.8097 2.00000 230 -1.7730 2.00000 231 -1.7371 2.00000 232 -1.7070 2.00000 233 -1.6496 2.00000 234 -1.6383 2.00000 235 -1.6257 2.00000 236 -1.5839 2.00000 237 -1.5051 2.00000 238 -1.4882 2.00000 239 -1.4778 2.00000 240 -1.4474 2.00000 241 -1.4018 2.00000 242 -1.3784 2.00000 243 -1.3030 2.00000 244 -1.2891 2.00000 245 -1.1613 2.00000 246 -1.1591 2.00000 247 -1.1434 2.00000 248 -1.0876 2.00000 249 -1.0852 2.00000 250 -1.0639 2.00000 251 -1.0552 2.00000 252 -1.0340 2.00000 253 -0.9967 2.00000 254 -0.9833 2.00000 255 -0.9797 2.00000 256 -0.9544 2.00000 257 -0.9052 2.00000 258 -0.8989 2.00000 259 -0.8698 2.00000 260 -0.8680 2.00000 261 -0.8476 2.00000 262 -0.8475 2.00000 263 -0.8355 2.00000 264 -0.8060 2.00000 265 -0.7962 2.00000 266 -0.7833 2.00000 267 -0.7663 2.00000 268 -0.7528 2.00000 269 -0.7437 2.00000 270 -0.7282 2.00000 271 -0.7024 2.00000 272 -0.6430 2.00000 273 -0.6171 2.00000 274 -0.5793 2.00000 275 -0.5224 2.00000 276 -0.5211 2.00000 277 -0.4929 2.00000 278 -0.4855 2.00000 279 -0.4401 2.00000 280 -0.4194 2.00000 281 4.7835 0.00000 282 4.8974 0.00000 283 5.5746 0.00000 284 5.7800 0.00000 285 6.0105 0.00000 286 6.0451 0.00000 287 6.3728 0.00000 288 6.4962 0.00000 289 6.6074 0.00000 290 6.7764 0.00000 291 6.9177 0.00000 292 6.9514 0.00000 293 6.9917 0.00000 294 6.9955 0.00000 295 7.2414 0.00000 296 7.2632 0.00000 297 7.2840 0.00000 298 7.4211 0.00000 299 7.4583 0.00000 300 7.4911 0.00000 301 7.5160 0.00000 302 7.5775 0.00000 303 7.6128 0.00000 304 7.6753 0.00000 305 7.7052 0.00000 306 7.7334 0.00000 307 7.7858 0.00000 308 7.9040 0.00000 309 7.9430 0.00000 310 7.9725 0.00000 311 7.9786 0.00000 312 8.0193 0.00000 313 8.0497 0.00000 314 8.0816 0.00000 315 8.0879 0.00000 316 8.0988 0.00000 317 8.1224 0.00000 318 8.1900 0.00000 319 8.2728 0.00000 320 8.2985 0.00000 321 8.3370 0.00000 322 8.3979 0.00000 323 8.4063 0.00000 324 8.4254 0.00000 325 8.4258 0.00000 326 8.4991 0.00000 327 8.5109 0.00000 328 8.5130 0.00000 329 8.5453 0.00000 330 8.6040 0.00000 331 8.6649 0.00000 332 8.6828 0.00000 333 8.7309 0.00000 334 8.7379 0.00000 335 8.7480 0.00000 336 8.7696 0.00000 337 8.9057 0.00000 338 8.9066 0.00000 339 8.9330 0.00000 340 9.0109 0.00000 341 9.0392 0.00000 342 9.0429 0.00000 343 9.0583 0.00000 344 9.0689 0.00000 345 9.1028 0.00000 346 9.1050 0.00000 347 9.1182 0.00000 348 9.1863 0.00000 349 9.2399 0.00000 350 9.2662 0.00000 351 9.2725 0.00000 352 9.3129 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9671 2.00000 2 -27.9671 2.00000 3 -27.7249 2.00000 4 -27.7249 2.00000 5 -27.6006 2.00000 6 -27.6006 2.00000 7 -27.5942 2.00000 8 -27.5942 2.00000 9 -23.4045 2.00000 10 -23.3974 2.00000 11 -23.3391 2.00000 12 -23.3349 2.00000 13 -23.2497 2.00000 14 -23.2407 2.00000 15 -23.1873 2.00000 16 -23.1822 2.00000 17 -21.0765 2.00000 18 -21.0752 2.00000 19 -20.2788 2.00000 20 -20.2763 2.00000 21 -20.2294 2.00000 22 -20.1697 2.00000 23 -20.1631 2.00000 24 -20.1100 2.00000 25 -19.8739 2.00000 26 -19.8736 2.00000 27 -19.7611 2.00000 28 -19.7606 2.00000 29 -19.7502 2.00000 30 -19.7502 2.00000 31 -19.7186 2.00000 32 -19.7163 2.00000 33 -19.6698 2.00000 34 -19.6691 2.00000 35 -19.4279 2.00000 36 -19.3538 2.00000 37 -19.2950 2.00000 38 -19.2593 2.00000 39 -19.2386 2.00000 40 -19.2261 2.00000 41 -19.2203 2.00000 42 -19.1959 2.00000 43 -19.1934 2.00000 44 -19.1476 2.00000 45 -19.1445 2.00000 46 -19.1406 2.00000 47 -19.1314 2.00000 48 -19.1048 2.00000 49 -19.1019 2.00000 50 -19.0821 2.00000 51 -18.9692 2.00000 52 -18.9581 2.00000 53 -18.9527 2.00000 54 -18.9506 2.00000 55 -18.9273 2.00000 56 -18.8944 2.00000 57 -18.8690 2.00000 58 -18.8381 2.00000 59 -18.6327 2.00000 60 -18.6318 2.00000 61 -18.5915 2.00000 62 -18.5896 2.00000 63 -13.4641 2.00000 64 -13.4633 2.00000 65 -13.1730 2.00000 66 -13.1720 2.00000 67 -12.9411 2.00000 68 -12.9404 2.00000 69 -12.8071 2.00000 70 -12.8066 2.00000 71 -11.4943 2.00000 72 -11.4937 2.00000 73 -11.4636 2.00000 74 -11.4626 2.00000 75 -11.4463 2.00000 76 -11.4459 2.00000 77 -11.2570 2.00000 78 -11.2570 2.00000 79 -11.2409 2.00000 80 -11.2401 2.00000 81 -11.2151 2.00000 82 -11.2146 2.00000 83 -11.1894 2.00000 84 -11.1893 2.00000 85 -11.1464 2.00000 86 -11.1463 2.00000 87 -11.1138 2.00000 88 -11.1135 2.00000 89 -11.1047 2.00000 90 -11.1046 2.00000 91 -11.0980 2.00000 92 -11.0980 2.00000 93 -11.0817 2.00000 94 -11.0814 2.00000 95 -9.3352 2.00000 96 -9.1589 2.00000 97 -9.1403 2.00000 98 -9.0991 2.00000 99 -9.0619 2.00000 100 -9.0339 2.00000 101 -8.9609 2.00000 102 -8.9180 2.00000 103 -8.8779 2.00000 104 -8.7836 2.00000 105 -8.1974 2.00000 106 -8.1930 2.00000 107 -8.1728 2.00000 108 -8.1711 2.00000 109 -8.0788 2.00000 110 -8.0271 2.00000 111 -7.9232 2.00000 112 -7.9228 2.00000 113 -7.7145 2.00000 114 -7.7109 2.00000 115 -7.6006 2.00000 116 -7.5878 2.00000 117 -7.5275 2.00000 118 -7.5264 2.00000 119 -7.5034 2.00000 120 -7.4957 2.00000 121 -7.3607 2.00000 122 -7.3344 2.00000 123 -7.3344 2.00000 124 -7.1771 2.00000 125 -7.0885 2.00000 126 -6.9719 2.00000 127 -6.8507 2.00000 128 -6.8224 2.00000 129 -6.7331 2.00000 130 -6.6721 2.00000 131 -6.6344 2.00000 132 -6.6157 2.00000 133 -6.5567 2.00000 134 -6.5397 2.00000 135 -6.4860 2.00000 136 -6.4344 2.00000 137 -6.3695 2.00000 138 -6.3479 2.00000 139 -6.3244 2.00000 140 -6.3211 2.00000 141 -6.2420 2.00000 142 -6.1997 2.00000 143 -6.1760 2.00000 144 -6.1709 2.00000 145 -6.0138 2.00000 146 -5.9762 2.00000 147 -5.7920 2.00000 148 -5.7560 2.00000 149 -5.7081 2.00000 150 -5.6778 2.00000 151 -5.6496 2.00000 152 -5.5663 2.00000 153 -5.3132 2.00000 154 -5.2965 2.00000 155 -5.0126 2.00000 156 -5.0086 2.00000 157 -4.9997 2.00000 158 -4.7937 2.00000 159 -4.7733 2.00000 160 -4.7661 2.00000 161 -4.7612 2.00000 162 -4.5247 2.00000 163 -4.4991 2.00000 164 -4.4975 2.00000 165 -4.3054 2.00000 166 -4.2144 2.00000 167 -4.0451 2.00000 168 -3.9701 2.00000 169 -3.9088 2.00000 170 -3.8565 2.00000 171 -3.6638 2.00000 172 -3.6481 2.00000 173 -3.6164 2.00000 174 -3.5614 2.00000 175 -3.5234 2.00000 176 -3.4863 2.00000 177 -3.4532 2.00000 178 -3.4357 2.00000 179 -3.4287 2.00000 180 -3.4060 2.00000 181 -3.2224 2.00000 182 -3.2108 2.00000 183 -3.2062 2.00000 184 -3.2018 2.00000 185 -3.2014 2.00000 186 -3.1585 2.00000 187 -3.1334 2.00000 188 -3.1155 2.00000 189 -3.0961 2.00000 190 -3.0795 2.00000 191 -3.0664 2.00000 192 -3.0310 2.00000 193 -3.0002 2.00000 194 -2.9543 2.00000 195 -2.9361 2.00000 196 -2.8931 2.00000 197 -2.8350 2.00000 198 -2.8268 2.00000 199 -2.8032 2.00000 200 -2.7662 2.00000 201 -2.7449 2.00000 202 -2.7258 2.00000 203 -2.6941 2.00000 204 -2.6891 2.00000 205 -2.6560 2.00000 206 -2.6518 2.00000 207 -2.6027 2.00000 208 -2.5792 2.00000 209 -2.4612 2.00000 210 -2.4361 2.00000 211 -2.4149 2.00000 212 -2.4109 2.00000 213 -2.3751 2.00000 214 -2.3749 2.00000 215 -2.3076 2.00000 216 -2.3000 2.00000 217 -2.2778 2.00000 218 -2.2228 2.00000 219 -2.2156 2.00000 220 -2.1928 2.00000 221 -2.1251 2.00000 222 -2.0068 2.00000 223 -1.9902 2.00000 224 -1.9151 2.00000 225 -1.9092 2.00000 226 -1.8827 2.00000 227 -1.8682 2.00000 228 -1.8325 2.00000 229 -1.7863 2.00000 230 -1.7690 2.00000 231 -1.7236 2.00000 232 -1.7186 2.00000 233 -1.6498 2.00000 234 -1.6464 2.00000 235 -1.6069 2.00000 236 -1.6002 2.00000 237 -1.4976 2.00000 238 -1.4883 2.00000 239 -1.4806 2.00000 240 -1.4562 2.00000 241 -1.3808 2.00000 242 -1.3791 2.00000 243 -1.3111 2.00000 244 -1.3064 2.00000 245 -1.1738 2.00000 246 -1.1663 2.00000 247 -1.1321 2.00000 248 -1.0723 2.00000 249 -1.0713 2.00000 250 -1.0523 2.00000 251 -1.0348 2.00000 252 -1.0276 2.00000 253 -1.0219 2.00000 254 -0.9907 2.00000 255 -0.9877 2.00000 256 -0.9875 2.00000 257 -0.9114 2.00000 258 -0.8890 2.00000 259 -0.8649 2.00000 260 -0.8475 2.00000 261 -0.8400 2.00000 262 -0.8359 2.00000 263 -0.8263 2.00000 264 -0.8217 2.00000 265 -0.7856 2.00000 266 -0.7836 2.00000 267 -0.7788 2.00000 268 -0.7557 2.00000 269 -0.7252 2.00000 270 -0.7240 2.00000 271 -0.6979 2.00000 272 -0.6675 2.00000 273 -0.6167 2.00000 274 -0.6032 2.00000 275 -0.5526 2.00000 276 -0.4937 2.00000 277 -0.4730 2.00000 278 -0.4698 2.00000 279 -0.4522 2.00000 280 -0.4351 2.00000 281 4.8675 0.00000 282 4.9887 0.00000 283 5.4268 0.00000 284 5.6145 0.00000 285 6.1048 0.00000 286 6.1569 0.00000 287 6.2651 0.00000 288 6.2926 0.00000 289 6.6725 0.00000 290 6.8098 0.00000 291 6.8435 0.00000 292 6.9085 0.00000 293 7.0830 0.00000 294 7.1641 0.00000 295 7.2267 0.00000 296 7.3150 0.00000 297 7.3563 0.00000 298 7.3664 0.00000 299 7.4340 0.00000 300 7.5099 0.00000 301 7.5327 0.00000 302 7.5433 0.00000 303 7.6166 0.00000 304 7.7496 0.00000 305 7.7678 0.00000 306 7.7979 0.00000 307 7.8199 0.00000 308 7.8929 0.00000 309 7.9016 0.00000 310 7.9384 0.00000 311 7.9504 0.00000 312 8.0292 0.00000 313 8.0472 0.00000 314 8.0848 0.00000 315 8.0886 0.00000 316 8.1301 0.00000 317 8.1573 0.00000 318 8.1949 0.00000 319 8.2219 0.00000 320 8.2391 0.00000 321 8.2912 0.00000 322 8.3299 0.00000 323 8.3421 0.00000 324 8.4368 0.00000 325 8.4716 0.00000 326 8.4751 0.00000 327 8.4987 0.00000 328 8.5013 0.00000 329 8.6245 0.00000 330 8.6310 0.00000 331 8.6456 0.00000 332 8.6703 0.00000 333 8.6877 0.00000 334 8.7453 0.00000 335 8.7793 0.00000 336 8.8333 0.00000 337 8.8569 0.00000 338 8.8867 0.00000 339 8.9198 0.00000 340 8.9477 0.00000 341 8.9632 0.00000 342 9.0129 0.00000 343 9.0486 0.00000 344 9.0696 0.00000 345 9.1109 0.00000 346 9.1215 0.00000 347 9.1236 0.00000 348 9.2167 0.00000 349 9.2600 0.00000 350 9.2662 0.00000 351 9.2939 0.00000 352 9.3069 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9671 2.00000 2 -27.9671 2.00000 3 -27.7249 2.00000 4 -27.7249 2.00000 5 -27.6006 2.00000 6 -27.6005 2.00000 7 -27.5942 2.00000 8 -27.5942 2.00000 9 -23.4036 2.00000 10 -23.3982 2.00000 11 -23.3401 2.00000 12 -23.3340 2.00000 13 -23.2502 2.00000 14 -23.2402 2.00000 15 -23.1868 2.00000 16 -23.1827 2.00000 17 -21.0765 2.00000 18 -21.0752 2.00000 19 -20.2789 2.00000 20 -20.2763 2.00000 21 -20.2293 2.00000 22 -20.1698 2.00000 23 -20.1632 2.00000 24 -20.1097 2.00000 25 -19.8757 2.00000 26 -19.8719 2.00000 27 -19.7614 2.00000 28 -19.7603 2.00000 29 -19.7517 2.00000 30 -19.7487 2.00000 31 -19.7191 2.00000 32 -19.7160 2.00000 33 -19.6697 2.00000 34 -19.6687 2.00000 35 -19.4270 2.00000 36 -19.3557 2.00000 37 -19.2963 2.00000 38 -19.2560 2.00000 39 -19.2391 2.00000 40 -19.2204 2.00000 41 -19.2204 2.00000 42 -19.2169 2.00000 43 -19.1739 2.00000 44 -19.1602 2.00000 45 -19.1438 2.00000 46 -19.1366 2.00000 47 -19.1175 2.00000 48 -19.1125 2.00000 49 -19.1073 2.00000 50 -19.0800 2.00000 51 -18.9684 2.00000 52 -18.9592 2.00000 53 -18.9529 2.00000 54 -18.9484 2.00000 55 -18.9320 2.00000 56 -18.8919 2.00000 57 -18.8664 2.00000 58 -18.8404 2.00000 59 -18.6343 2.00000 60 -18.6300 2.00000 61 -18.5909 2.00000 62 -18.5903 2.00000 63 -13.4646 2.00000 64 -13.4628 2.00000 65 -13.1731 2.00000 66 -13.1718 2.00000 67 -12.9411 2.00000 68 -12.9403 2.00000 69 -12.8082 2.00000 70 -12.8054 2.00000 71 -11.4942 2.00000 72 -11.4940 2.00000 73 -11.4649 2.00000 74 -11.4613 2.00000 75 -11.4461 2.00000 76 -11.4461 2.00000 77 -11.2578 2.00000 78 -11.2562 2.00000 79 -11.2415 2.00000 80 -11.2391 2.00000 81 -11.2166 2.00000 82 -11.2144 2.00000 83 -11.1907 2.00000 84 -11.1875 2.00000 85 -11.1480 2.00000 86 -11.1451 2.00000 87 -11.1155 2.00000 88 -11.1117 2.00000 89 -11.1068 2.00000 90 -11.1030 2.00000 91 -11.0993 2.00000 92 -11.0964 2.00000 93 -11.0818 2.00000 94 -11.0812 2.00000 95 -9.3375 2.00000 96 -9.1533 2.00000 97 -9.1315 2.00000 98 -9.0821 2.00000 99 -9.0636 2.00000 100 -9.0211 2.00000 101 -9.0204 2.00000 102 -8.8945 2.00000 103 -8.8850 2.00000 104 -8.7793 2.00000 105 -8.1959 2.00000 106 -8.1823 2.00000 107 -8.1731 2.00000 108 -8.1722 2.00000 109 -8.0823 2.00000 110 -8.0339 2.00000 111 -7.9245 2.00000 112 -7.9230 2.00000 113 -7.7441 2.00000 114 -7.6804 2.00000 115 -7.6251 2.00000 116 -7.5423 2.00000 117 -7.5410 2.00000 118 -7.5385 2.00000 119 -7.5009 2.00000 120 -7.4796 2.00000 121 -7.3614 2.00000 122 -7.3485 2.00000 123 -7.3337 2.00000 124 -7.2171 2.00000 125 -7.0485 2.00000 126 -6.9612 2.00000 127 -6.8558 2.00000 128 -6.8081 2.00000 129 -6.7339 2.00000 130 -6.6933 2.00000 131 -6.6701 2.00000 132 -6.5799 2.00000 133 -6.5545 2.00000 134 -6.5335 2.00000 135 -6.5094 2.00000 136 -6.4386 2.00000 137 -6.3648 2.00000 138 -6.3266 2.00000 139 -6.3262 2.00000 140 -6.3169 2.00000 141 -6.2358 2.00000 142 -6.2148 2.00000 143 -6.1990 2.00000 144 -6.1453 2.00000 145 -6.0326 2.00000 146 -5.9535 2.00000 147 -5.7792 2.00000 148 -5.7767 2.00000 149 -5.7053 2.00000 150 -5.6791 2.00000 151 -5.6375 2.00000 152 -5.5672 2.00000 153 -5.3486 2.00000 154 -5.2639 2.00000 155 -5.0358 2.00000 156 -4.9941 2.00000 157 -4.9906 2.00000 158 -4.8306 2.00000 159 -4.7905 2.00000 160 -4.7454 2.00000 161 -4.7221 2.00000 162 -4.5403 2.00000 163 -4.5156 2.00000 164 -4.4824 2.00000 165 -4.3217 2.00000 166 -4.2033 2.00000 167 -4.0707 2.00000 168 -3.9540 2.00000 169 -3.9039 2.00000 170 -3.7795 2.00000 171 -3.7756 2.00000 172 -3.6558 2.00000 173 -3.5686 2.00000 174 -3.5520 2.00000 175 -3.5500 2.00000 176 -3.4733 2.00000 177 -3.4639 2.00000 178 -3.4513 2.00000 179 -3.4184 2.00000 180 -3.4047 2.00000 181 -3.2302 2.00000 182 -3.2075 2.00000 183 -3.1912 2.00000 184 -3.1848 2.00000 185 -3.1752 2.00000 186 -3.1388 2.00000 187 -3.1233 2.00000 188 -3.1081 2.00000 189 -3.0908 2.00000 190 -3.0640 2.00000 191 -3.0343 2.00000 192 -3.0292 2.00000 193 -3.0265 2.00000 194 -3.0257 2.00000 195 -2.9628 2.00000 196 -2.9073 2.00000 197 -2.8566 2.00000 198 -2.7934 2.00000 199 -2.7851 2.00000 200 -2.7760 2.00000 201 -2.7327 2.00000 202 -2.7189 2.00000 203 -2.6774 2.00000 204 -2.6650 2.00000 205 -2.6593 2.00000 206 -2.6427 2.00000 207 -2.6370 2.00000 208 -2.5552 2.00000 209 -2.4706 2.00000 210 -2.4572 2.00000 211 -2.4526 2.00000 212 -2.3933 2.00000 213 -2.3824 2.00000 214 -2.3688 2.00000 215 -2.3550 2.00000 216 -2.2948 2.00000 217 -2.2408 2.00000 218 -2.2249 2.00000 219 -2.2068 2.00000 220 -2.2033 2.00000 221 -2.1189 2.00000 222 -2.0051 2.00000 223 -1.9912 2.00000 224 -1.9178 2.00000 225 -1.9125 2.00000 226 -1.9027 2.00000 227 -1.8602 2.00000 228 -1.8291 2.00000 229 -1.7984 2.00000 230 -1.7435 2.00000 231 -1.7198 2.00000 232 -1.7061 2.00000 233 -1.6467 2.00000 234 -1.6422 2.00000 235 -1.6391 2.00000 236 -1.5741 2.00000 237 -1.5158 2.00000 238 -1.4915 2.00000 239 -1.4869 2.00000 240 -1.4435 2.00000 241 -1.3912 2.00000 242 -1.3655 2.00000 243 -1.3251 2.00000 244 -1.3189 2.00000 245 -1.1831 2.00000 246 -1.1660 2.00000 247 -1.0921 2.00000 248 -1.0867 2.00000 249 -1.0517 2.00000 250 -1.0496 2.00000 251 -1.0469 2.00000 252 -1.0407 2.00000 253 -1.0135 2.00000 254 -1.0108 2.00000 255 -0.9973 2.00000 256 -0.9747 2.00000 257 -0.8798 2.00000 258 -0.8743 2.00000 259 -0.8670 2.00000 260 -0.8661 2.00000 261 -0.8584 2.00000 262 -0.8286 2.00000 263 -0.8130 2.00000 264 -0.8118 2.00000 265 -0.8070 2.00000 266 -0.7731 2.00000 267 -0.7728 2.00000 268 -0.7688 2.00000 269 -0.7230 2.00000 270 -0.7093 2.00000 271 -0.7007 2.00000 272 -0.6807 2.00000 273 -0.6181 2.00000 274 -0.6031 2.00000 275 -0.5581 2.00000 276 -0.5132 2.00000 277 -0.4907 2.00000 278 -0.4613 2.00000 279 -0.4382 2.00000 280 -0.4207 2.00000 281 4.9140 0.00000 282 5.0186 0.00000 283 5.5391 0.00000 284 5.6729 0.00000 285 5.7320 0.00000 286 5.9444 0.00000 287 6.3931 0.00000 288 6.4415 0.00000 289 6.6321 0.00000 290 6.6584 0.00000 291 6.9586 0.00000 292 7.0551 0.00000 293 7.1062 0.00000 294 7.1352 0.00000 295 7.1958 0.00000 296 7.2143 0.00000 297 7.3900 0.00000 298 7.4058 0.00000 299 7.4396 0.00000 300 7.5014 0.00000 301 7.5706 0.00000 302 7.6714 0.00000 303 7.6855 0.00000 304 7.7544 0.00000 305 7.7884 0.00000 306 7.8016 0.00000 307 7.8543 0.00000 308 7.9045 0.00000 309 7.9158 0.00000 310 7.9300 0.00000 311 7.9581 0.00000 312 8.0347 0.00000 313 8.0395 0.00000 314 8.0698 0.00000 315 8.0932 0.00000 316 8.1105 0.00000 317 8.1296 0.00000 318 8.2027 0.00000 319 8.2214 0.00000 320 8.2337 0.00000 321 8.2559 0.00000 322 8.2577 0.00000 323 8.3413 0.00000 324 8.3473 0.00000 325 8.3988 0.00000 326 8.4761 0.00000 327 8.5709 0.00000 328 8.6212 0.00000 329 8.6366 0.00000 330 8.6641 0.00000 331 8.6739 0.00000 332 8.6811 0.00000 333 8.6819 0.00000 334 8.7252 0.00000 335 8.7319 0.00000 336 8.7769 0.00000 337 8.7776 0.00000 338 8.8344 0.00000 339 8.8509 0.00000 340 8.8729 0.00000 341 8.9618 0.00000 342 9.0534 0.00000 343 9.0815 0.00000 344 9.1190 0.00000 345 9.1411 0.00000 346 9.1801 0.00000 347 9.1827 0.00000 348 9.2212 0.00000 349 9.2370 0.00000 350 9.2417 0.00000 351 9.2743 0.00000 352 9.2809 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.155 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 0.155 -2.163 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.720 -0.000 -0.000 -16.475 -0.000 -0.000 -0.000 -0.001 -0.000 -16.724 0.001 -0.000 -16.478 0.001 -0.003 -0.003 -0.000 0.001 -16.722 -0.000 0.001 -16.477 -0.000 -0.000 -16.475 -0.000 -0.000 -16.225 -0.000 -0.000 -0.000 -0.001 -0.000 -16.478 0.001 -0.000 -16.229 0.001 -0.003 -0.003 -0.000 0.001 -16.477 -0.000 0.001 -16.228 -0.000 -0.000 -0.004 0.000 -0.000 -0.003 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.009 -0.054 0.000 0.010 0.055 0.000 0.000 0.001 -0.001 0.001 -0.006 0.220 0.000 0.073 0.093 0.000 -0.065 -0.062 0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 3.383 0.000 0.000 -1.350 0.000 0.000 0.044 0.009 0.000 0.000 0.000 -0.009 0.073 0.000 3.250 0.006 0.000 -1.256 0.006 0.000 0.000 0.034 -0.005 -0.011 -0.054 0.093 0.000 0.006 3.273 0.000 0.006 -1.264 0.000 0.000 -0.030 -0.019 0.009 0.000 0.000 -1.350 0.000 0.000 1.328 0.000 0.000 -0.033 -0.009 0.000 0.000 0.000 0.010 -0.065 0.000 -1.256 0.006 0.000 1.271 -0.018 0.000 0.000 -0.028 0.010 0.010 0.055 -0.062 0.000 0.006 -1.264 0.000 -0.018 1.267 0.000 0.000 0.023 0.017 -0.003 0.000 0.000 0.044 0.000 0.000 -0.033 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.034 -0.030 0.000 -0.028 0.023 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.005 -0.019 0.000 0.010 0.017 0.000 0.000 0.002 0.003 -0.001 0.001 -0.001 0.000 -0.011 0.009 0.000 0.010 -0.003 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2946853 Edisp (eV): -12.13912 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1141.70126 1141.70126 1141.70126 Ewald -5057.15680 -7869.07207 -7900.12149 0.00000 -0.00000 176.78733 Hartree 5907.03930 3999.73045 4281.74678 -0.00004 0.00001 192.94876 E(xc) -2508.51880 -2513.96182 -2514.95649 0.00015 0.00001 0.43610 Local -9021.66997 -4534.68068 -4833.32569 0.00196 0.00002 -385.62930 n-local -692.31520 -695.39738 -698.13234 -0.01280 -0.00097 -2.15763 augment 151.73007 166.83105 168.71409 -0.00305 0.00017 1.75810 Kinetic 10085.95908 10325.42557 10370.60759 0.06008 0.00660 16.00774 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.11373 -13.33702 -14.14648 -0.00000 0.00000 0.00520 ------------------------------------------------------------------------------------- Total -6.34479 7.23936 2.08723 0.00000 0.00000 0.15629 in kB -6.72133 7.66899 2.21110 0.00000 0.00000 0.16557 external pressure = 1.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1512.42 direct lattice vectors reciprocal lattice vectors 19.549403370 0.000000000 0.098602339 0.051131781 -0.060872860 0.004099202 9.774701685 8.213841143 0.049301170 0.000000000 0.121745720 0.000000000 -0.754789169 0.000000000 9.414934110 -0.000535502 0.000000000 0.106171302 length of vectors 19.549652031 12.767709660 9.445141131 0.079603816 0.121745720 0.106172652 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.137E+03 0.186E-05 0.517E+02 0.136E+03 0.105E-10 -.519E+02 0.132E+01 0.000E+00 0.303E+00 0.122E-01 -.129E-06 0.225E-02 0.137E+03 -.186E-05 -.517E+02 -.136E+03 -.101E-10 0.519E+02 -.132E+01 0.000E+00 -.303E+00 -.122E-01 0.129E-06 -.225E-02 -.145E+03 -.469E-06 0.603E+02 0.144E+03 0.388E-12 -.603E+02 0.883E+00 0.847E-21 -.113E+00 -.171E-01 -.108E-06 -.297E-02 0.145E+03 0.469E-06 -.603E+02 -.144E+03 0.129E-11 0.603E+02 -.883E+00 -.847E-21 0.113E+00 0.171E-01 0.108E-06 0.297E-02 -.330E+02 -.865E+02 -.653E+02 0.325E+02 0.856E+02 0.658E+02 0.384E+00 0.925E+00 -.319E+00 0.329E-02 -.736E-02 -.288E-03 0.330E+02 -.865E+02 0.653E+02 -.325E+02 0.856E+02 -.658E+02 -.384E+00 0.925E+00 0.319E+00 -.329E-02 -.736E-02 0.288E-03 0.330E+02 0.865E+02 0.653E+02 -.325E+02 -.856E+02 -.658E+02 -.384E+00 -.925E+00 0.319E+00 -.329E-02 0.736E-02 0.288E-03 -.330E+02 0.865E+02 -.653E+02 0.325E+02 -.856E+02 0.658E+02 0.384E+00 -.925E+00 -.319E+00 0.329E-02 0.736E-02 -.288E-03 -.113E-12 0.186E-13 -.271E-11 0.284E-12 -.107E-12 -.297E-12 0.207E-24 0.000E+00 0.000E+00 -.138E-12 -.330E-12 -.244E-12 -.545E-15 0.694E-13 -.434E-14 0.342E-12 0.133E-12 -.403E-13 -.124E-23 0.000E+00 0.000E+00 0.414E-12 0.456E-12 0.142E-12 -.272E-13 -.404E-13 -.105E-13 -.401E-12 -.132E-12 -.183E-12 0.827E-24 0.000E+00 0.000E+00 -.465E-12 -.350E-12 -.237E-12 -.817E-12 -.154E-12 0.217E-11 0.661E-14 0.362E-12 0.528E-12 -.110E-23 0.000E+00 0.160E-23 -.220E-13 0.475E-12 -.745E-14 -.571E+00 0.184E+01 -.282E+01 0.307E+00 -.139E+01 0.236E+01 0.304E+00 -.691E-01 0.282E+00 -.166E-03 -.447E-02 0.422E-03 0.571E+00 0.184E+01 0.282E+01 -.307E+00 -.139E+01 -.236E+01 -.304E+00 -.691E-01 -.282E+00 0.166E-03 -.447E-02 -.422E-03 0.571E+00 -.184E+01 0.282E+01 -.307E+00 0.139E+01 -.236E+01 -.304E+00 0.691E-01 -.282E+00 0.166E-03 0.447E-02 -.422E-03 -.571E+00 -.184E+01 -.282E+01 0.307E+00 0.139E+01 0.236E+01 0.304E+00 0.691E-01 0.282E+00 -.166E-03 0.447E-02 0.422E-03 -.564E+02 -.940E+01 -.366E+01 0.547E+02 0.786E+01 0.261E+01 0.240E+01 0.243E+01 0.828E+00 0.771E-03 -.894E-02 -.433E-03 0.564E+02 -.940E+01 0.366E+01 -.547E+02 0.786E+01 -.261E+01 -.240E+01 0.243E+01 -.828E+00 -.771E-03 -.894E-02 0.433E-03 0.564E+02 0.940E+01 0.366E+01 -.547E+02 -.786E+01 -.261E+01 -.240E+01 -.243E+01 -.828E+00 -.771E-03 0.894E-02 0.433E-03 -.564E+02 0.940E+01 -.366E+01 0.547E+02 -.786E+01 0.261E+01 0.240E+01 -.243E+01 0.828E+00 0.771E-03 0.894E-02 -.433E-03 0.636E+02 0.374E+01 0.883E+01 -.654E+02 -.271E+01 -.723E+01 0.581E+00 -.179E+00 -.107E+01 0.465E-02 -.784E-02 0.125E-02 -.636E+02 0.374E+01 -.883E+01 0.654E+02 -.271E+01 0.723E+01 -.581E+00 -.179E+00 0.107E+01 -.465E-02 -.784E-02 -.125E-02 -.636E+02 -.374E+01 -.883E+01 0.654E+02 0.271E+01 0.723E+01 -.581E+00 0.179E+00 0.107E+01 -.465E-02 0.784E-02 -.125E-02 0.636E+02 -.374E+01 0.883E+01 -.654E+02 0.271E+01 -.723E+01 0.581E+00 0.179E+00 -.107E+01 0.465E-02 0.784E-02 0.125E-02 0.919E+01 0.162E-06 -.570E+02 -.946E+01 0.464E-11 0.573E+02 0.266E+00 -.136E-19 -.223E+00 -.110E-01 0.144E-06 0.658E-03 -.919E+01 -.162E-06 0.570E+02 0.946E+01 -.414E-11 -.573E+02 -.266E+00 0.136E-19 0.223E+00 0.110E-01 -.144E-06 -.658E-03 0.558E+01 0.173E-05 0.778E+02 -.553E+01 0.304E-12 -.783E+02 -.115E+00 0.542E-19 0.473E+00 -.103E-01 -.435E-07 -.100E-02 -.558E+01 -.173E-05 -.778E+02 0.553E+01 -.554E-13 0.783E+02 0.115E+00 -.542E-19 -.473E+00 0.103E-01 0.435E-07 0.100E-02 0.890E+01 -.796E+02 0.311E+02 -.902E+01 0.797E+02 -.315E+02 0.229E+00 -.528E-01 0.377E+00 0.745E-02 -.494E-02 0.161E-02 -.890E+01 -.796E+02 -.311E+02 0.902E+01 0.797E+02 0.315E+02 -.229E+00 -.528E-01 -.377E+00 -.745E-02 -.494E-02 -.161E-02 -.890E+01 0.796E+02 -.311E+02 0.902E+01 -.797E+02 0.315E+02 -.229E+00 0.528E-01 -.377E+00 -.745E-02 0.494E-02 -.161E-02 0.890E+01 0.796E+02 0.311E+02 -.902E+01 -.797E+02 -.315E+02 0.229E+00 0.528E-01 0.377E+00 0.745E-02 0.494E-02 0.161E-02 0.141E+02 -.191E+03 0.122E+03 -.244E+02 0.225E+03 -.144E+03 0.103E+02 -.341E+02 0.227E+02 -.199E-02 -.112E-01 -.178E-02 -.141E+02 -.191E+03 -.122E+03 0.244E+02 0.225E+03 0.144E+03 -.103E+02 -.341E+02 -.227E+02 0.199E-02 -.112E-01 0.178E-02 -.141E+02 0.191E+03 -.122E+03 0.244E+02 -.225E+03 0.144E+03 -.103E+02 0.341E+02 -.227E+02 0.199E-02 0.112E-01 0.178E-02 0.141E+02 0.191E+03 0.122E+03 -.244E+02 -.225E+03 -.144E+03 0.103E+02 0.341E+02 0.227E+02 -.199E-02 0.112E-01 -.178E-02 0.118E+02 0.199E+03 0.134E+03 -.214E+02 -.233E+03 -.161E+03 0.933E+01 0.340E+02 0.267E+02 -.247E-02 -.135E-01 0.261E-03 -.118E+02 0.199E+03 -.134E+03 0.214E+02 -.233E+03 0.161E+03 -.933E+01 0.340E+02 -.267E+02 0.247E-02 -.135E-01 -.261E-03 -.118E+02 -.199E+03 -.134E+03 0.214E+02 0.233E+03 0.161E+03 -.933E+01 -.340E+02 -.267E+02 0.247E-02 0.135E-01 -.261E-03 0.118E+02 -.199E+03 0.134E+03 -.214E+02 0.233E+03 -.161E+03 0.933E+01 -.340E+02 0.267E+02 -.247E-02 0.135E-01 0.261E-03 0.337E+02 0.273E+02 -.220E+03 -.466E+02 -.328E+02 0.260E+03 0.129E+02 0.550E+01 -.397E+02 0.690E-03 -.127E-01 -.141E-02 -.337E+02 0.273E+02 0.220E+03 0.466E+02 -.328E+02 -.260E+03 -.129E+02 0.550E+01 0.397E+02 -.690E-03 -.127E-01 0.141E-02 -.337E+02 -.273E+02 0.220E+03 0.466E+02 0.328E+02 -.260E+03 -.129E+02 -.550E+01 0.397E+02 -.690E-03 0.127E-01 0.141E-02 0.337E+02 -.273E+02 -.220E+03 -.466E+02 0.328E+02 0.260E+03 0.129E+02 -.550E+01 -.397E+02 0.690E-03 0.127E-01 -.141E-02 -.330E+01 -.211E+03 0.885E+02 -.491E+01 0.247E+03 -.104E+03 0.841E+01 -.358E+02 0.151E+02 0.319E-02 -.664E-02 0.135E-02 0.330E+01 -.211E+03 -.885E+02 0.491E+01 0.247E+03 0.104E+03 -.841E+01 -.358E+02 -.151E+02 -.319E-02 -.664E-02 -.135E-02 0.330E+01 0.211E+03 -.885E+02 0.491E+01 -.247E+03 0.104E+03 -.841E+01 0.358E+02 -.151E+02 -.319E-02 0.664E-02 -.135E-02 -.330E+01 0.211E+03 0.885E+02 -.491E+01 -.247E+03 -.104E+03 0.841E+01 0.358E+02 0.151E+02 0.319E-02 0.664E-02 0.135E-02 0.132E+02 0.211E+03 0.105E+03 -.239E+02 -.247E+03 -.122E+03 0.104E+02 0.347E+02 0.174E+02 -.587E-02 -.602E-02 -.204E-02 -.132E+02 0.211E+03 -.105E+03 0.239E+02 -.247E+03 0.122E+03 -.104E+02 0.347E+02 -.174E+02 0.587E-02 -.602E-02 0.204E-02 -.132E+02 -.211E+03 -.105E+03 0.239E+02 0.247E+03 0.122E+03 -.104E+02 -.347E+02 -.174E+02 0.587E-02 0.602E-02 0.204E-02 0.132E+02 -.211E+03 0.105E+03 -.239E+02 0.247E+03 -.122E+03 0.104E+02 -.347E+02 0.174E+02 -.587E-02 0.602E-02 -.204E-02 0.229E+02 -.173E+02 -.220E+03 -.350E+02 0.224E+02 0.259E+03 0.119E+02 -.510E+01 -.373E+02 -.495E-02 -.909E-02 0.386E-03 -.229E+02 -.173E+02 0.220E+03 0.350E+02 0.224E+02 -.259E+03 -.119E+02 -.510E+01 0.373E+02 0.495E-02 -.909E-02 -.386E-03 -.229E+02 0.173E+02 0.220E+03 0.350E+02 -.224E+02 -.259E+03 -.119E+02 0.510E+01 0.373E+02 0.495E-02 0.909E-02 -.386E-03 0.229E+02 0.173E+02 -.220E+03 -.350E+02 -.224E+02 0.259E+03 0.119E+02 0.510E+01 -.373E+02 -.495E-02 0.909E-02 0.386E-03 -.241E+03 -.499E+02 -.746E+01 0.280E+03 0.565E+02 0.101E+02 -.393E+02 -.655E+01 -.247E+01 0.157E-02 -.543E-02 0.359E-03 0.241E+03 -.499E+02 0.746E+01 -.280E+03 0.565E+02 -.101E+02 0.393E+02 -.655E+01 0.247E+01 -.157E-02 -.543E-02 -.359E-03 0.241E+03 0.499E+02 0.746E+01 -.280E+03 -.565E+02 -.101E+02 0.393E+02 0.655E+01 0.247E+01 -.157E-02 0.543E-02 -.359E-03 -.241E+03 0.499E+02 -.746E+01 0.280E+03 -.565E+02 0.101E+02 -.393E+02 0.655E+01 -.247E+01 0.157E-02 0.543E-02 0.359E-03 -.274E+03 0.186E+02 0.119E+01 0.319E+03 -.189E+02 -.487E+00 -.458E+02 0.185E+00 -.609E+00 -.805E-02 -.332E-02 -.595E-03 0.274E+03 0.186E+02 -.119E+01 -.319E+03 -.189E+02 0.487E+00 0.458E+02 0.185E+00 0.609E+00 0.805E-02 -.332E-02 0.595E-03 0.274E+03 -.186E+02 -.119E+01 -.319E+03 0.189E+02 0.487E+00 0.458E+02 -.185E+00 0.609E+00 0.805E-02 0.332E-02 0.595E-03 -.274E+03 -.186E+02 0.119E+01 0.319E+03 0.189E+02 -.487E+00 -.458E+02 -.185E+00 -.609E+00 -.805E-02 0.332E-02 -.595E-03 -.903E+01 -.790E-05 -.103E+03 -.507E+01 0.401E-11 0.675E+02 0.133E+02 0.271E-19 0.355E+02 -.699E-02 0.224E-06 -.911E-03 0.903E+01 0.790E-05 0.103E+03 0.507E+01 -.325E-11 -.675E+02 -.133E+02 -.271E-19 -.355E+02 0.699E-02 -.224E-06 0.911E-03 0.228E+02 0.931E-05 -.857E+02 -.252E+02 0.441E-12 0.521E+02 0.165E+01 0.000E+00 0.348E+02 -.213E-02 -.575E-07 -.362E-02 -.228E+02 -.931E-05 0.857E+02 0.252E+02 -.130E-11 -.521E+02 -.165E+01 0.000E+00 -.348E+02 0.213E-02 0.574E-07 0.362E-02 0.271E+02 0.568E+02 0.293E+01 -.318E+02 -.229E+02 -.112E+02 0.465E+01 -.340E+02 0.832E+01 -.674E-02 -.336E-02 -.163E-02 -.271E+02 0.568E+02 -.293E+01 0.318E+02 -.229E+02 0.112E+02 -.465E+01 -.340E+02 -.832E+01 0.674E-02 -.336E-02 0.163E-02 -.271E+02 -.568E+02 -.293E+01 0.318E+02 0.229E+02 0.112E+02 -.465E+01 0.340E+02 -.832E+01 0.674E-02 0.336E-02 0.163E-02 0.271E+02 -.568E+02 0.293E+01 -.318E+02 0.229E+02 -.112E+02 0.465E+01 0.340E+02 0.832E+01 -.674E-02 0.336E-02 -.163E-02 -.754E+01 -.945E+02 0.107E+03 -.110E+02 0.706E+02 -.133E+03 0.177E+02 0.242E+02 0.267E+02 -.513E-03 -.123E-01 0.191E-02 0.754E+01 -.945E+02 -.107E+03 0.110E+02 0.706E+02 0.133E+03 -.177E+02 0.242E+02 -.267E+02 0.513E-03 -.123E-01 -.191E-02 0.754E+01 0.945E+02 -.107E+03 0.110E+02 -.706E+02 0.133E+03 -.177E+02 -.242E+02 -.267E+02 0.513E-03 0.123E-01 -.191E-02 -.754E+01 0.945E+02 0.107E+03 -.110E+02 -.706E+02 -.133E+03 0.177E+02 -.242E+02 0.267E+02 -.513E-03 0.123E-01 0.191E-02 -.257E+02 0.729E+02 0.117E+03 0.194E+02 -.388E+02 -.140E+03 0.547E+01 -.333E+02 0.221E+02 -.298E-02 -.111E-01 -.345E-02 0.257E+02 0.729E+02 -.117E+03 -.194E+02 -.388E+02 0.140E+03 -.547E+01 -.333E+02 -.221E+02 0.298E-02 -.111E-01 0.345E-02 0.257E+02 -.729E+02 -.117E+03 -.194E+02 0.388E+02 0.140E+03 -.547E+01 0.333E+02 -.221E+02 0.298E-02 0.111E-01 0.345E-02 -.257E+02 -.729E+02 0.117E+03 0.194E+02 0.388E+02 -.140E+03 0.547E+01 0.333E+02 0.221E+02 -.298E-02 0.111E-01 -.345E-02 -.171E+02 0.412E+02 -.367E+02 0.386E+02 -.192E+02 0.500E+02 -.216E+02 -.218E+02 -.133E+02 -.487E-02 -.361E-02 0.111E-02 0.171E+02 0.412E+02 0.367E+02 -.386E+02 -.192E+02 -.500E+02 0.216E+02 -.218E+02 0.133E+02 0.487E-02 -.361E-02 -.111E-02 0.171E+02 -.412E+02 0.367E+02 -.386E+02 0.192E+02 -.500E+02 0.216E+02 0.218E+02 0.133E+02 0.487E-02 0.361E-02 -.111E-02 -.171E+02 -.412E+02 -.367E+02 0.386E+02 0.192E+02 0.500E+02 -.216E+02 0.218E+02 -.133E+02 -.487E-02 0.361E-02 0.111E-02 0.636E+01 0.738E-05 -.550E+02 -.329E+02 0.380E-11 0.345E+02 0.267E+02 0.000E+00 0.207E+02 0.817E-02 -.877E-07 -.678E-03 -.636E+01 -.738E-05 0.550E+02 0.329E+02 -.380E-11 -.345E+02 -.267E+02 0.000E+00 -.207E+02 -.817E-02 0.877E-07 0.678E-03 -.768E+02 -.801E-05 -.374E+02 0.859E+02 0.671E-12 0.391E+02 -.828E+01 0.847E-21 -.151E+01 -.161E-02 0.389E-07 0.812E-05 0.768E+02 0.801E-05 0.374E+02 -.859E+02 -.551E-12 -.391E+02 0.828E+01 -.847E-21 0.151E+01 0.161E-02 -.389E-07 -.812E-05 0.345E+02 -.152E-05 -.883E+02 -.387E+02 0.444E-12 0.957E+02 0.432E+01 0.000E+00 -.722E+01 -.491E-03 0.148E-07 0.990E-04 -.345E+02 0.152E-05 0.883E+02 0.387E+02 -.329E-12 -.957E+02 -.432E+01 0.000E+00 0.722E+01 0.491E-03 -.148E-07 -.990E-04 -.421E+02 0.486E-05 -.356E+02 0.476E+02 0.292E-12 0.377E+02 -.563E+01 0.000E+00 -.242E+01 0.846E-03 -.837E-08 -.394E-03 0.421E+02 -.486E-05 0.356E+02 -.476E+02 -.418E-12 -.377E+02 0.563E+01 0.000E+00 0.242E+01 -.846E-03 0.837E-08 0.394E-03 0.520E+02 0.255E-05 -.798E+02 -.562E+02 0.143E-12 0.847E+02 0.476E+01 0.000E+00 -.588E+01 -.259E-03 -.227E-07 -.510E-03 -.520E+02 -.255E-05 0.798E+02 0.562E+02 -.304E-12 -.847E+02 -.476E+01 0.000E+00 0.588E+01 0.259E-03 0.227E-07 0.510E-03 -.389E+02 0.311E+02 -.456E+02 0.436E+02 -.333E+02 0.505E+02 -.472E+01 0.223E+01 -.483E+01 -.119E-02 0.204E-04 -.326E-03 0.389E+02 0.311E+02 0.456E+02 -.436E+02 -.333E+02 -.505E+02 0.472E+01 0.223E+01 0.483E+01 0.119E-02 0.203E-04 0.326E-03 0.389E+02 -.311E+02 0.456E+02 -.436E+02 0.333E+02 -.505E+02 0.472E+01 -.223E+01 0.483E+01 0.119E-02 -.204E-04 0.326E-03 -.389E+02 -.311E+02 -.456E+02 0.436E+02 0.333E+02 0.505E+02 -.472E+01 -.223E+01 -.483E+01 -.119E-02 -.203E-04 -.326E-03 0.432E+02 0.668E+02 0.212E+02 -.476E+02 -.728E+02 -.231E+02 0.444E+01 0.609E+01 0.196E+01 -.158E-02 -.816E-03 -.220E-03 -.432E+02 0.668E+02 -.212E+02 0.476E+02 -.728E+02 0.231E+02 -.444E+01 0.609E+01 -.196E+01 0.158E-02 -.816E-03 0.220E-03 -.432E+02 -.668E+02 -.212E+02 0.476E+02 0.728E+02 0.231E+02 -.444E+01 -.609E+01 -.196E+01 0.158E-02 0.816E-03 0.220E-03 0.432E+02 -.668E+02 0.212E+02 -.476E+02 0.728E+02 -.231E+02 0.444E+01 -.609E+01 0.196E+01 -.158E-02 0.816E-03 -.220E-03 -.703E+02 -.327E+02 0.164E+02 0.784E+02 0.342E+02 -.170E+02 -.765E+01 -.146E+01 0.596E+00 0.599E-03 -.173E-02 0.280E-03 0.703E+02 -.327E+02 -.164E+02 -.784E+02 0.342E+02 0.170E+02 0.765E+01 -.146E+01 -.596E+00 -.599E-03 -.173E-02 -.280E-03 0.703E+02 0.327E+02 -.164E+02 -.784E+02 -.342E+02 0.170E+02 0.765E+01 0.146E+01 -.596E+00 -.599E-03 0.173E-02 -.280E-03 -.703E+02 0.327E+02 0.164E+02 0.784E+02 -.342E+02 -.170E+02 -.765E+01 0.146E+01 0.596E+00 0.599E-03 0.173E-02 0.280E-03 0.221E+02 -.533E+02 -.194E+02 -.251E+02 0.577E+02 0.239E+02 0.334E+01 -.486E+01 -.485E+01 0.596E-04 -.171E-02 0.545E-03 -.221E+02 -.533E+02 0.194E+02 0.251E+02 0.577E+02 -.239E+02 -.334E+01 -.486E+01 0.485E+01 -.596E-04 -.171E-02 -.545E-03 -.221E+02 0.533E+02 0.194E+02 0.251E+02 -.577E+02 -.239E+02 -.334E+01 0.486E+01 0.485E+01 -.596E-04 0.171E-02 -.545E-03 0.221E+02 0.533E+02 -.194E+02 -.251E+02 -.577E+02 0.239E+02 0.334E+01 0.486E+01 -.485E+01 0.596E-04 0.171E-02 0.545E-03 -.688E+02 0.519E+02 0.205E+02 0.770E+02 -.571E+02 -.212E+02 -.740E+01 0.459E+01 0.674E+00 -.940E-03 -.111E-02 -.263E-03 0.688E+02 0.519E+02 -.205E+02 -.770E+02 -.571E+02 0.212E+02 0.740E+01 0.459E+01 -.674E+00 0.940E-03 -.111E-02 0.262E-03 0.688E+02 -.519E+02 -.205E+02 -.770E+02 0.571E+02 0.212E+02 0.740E+01 -.459E+01 -.674E+00 0.940E-03 0.111E-02 0.263E-03 -.688E+02 -.519E+02 0.205E+02 0.770E+02 0.571E+02 -.212E+02 -.740E+01 -.459E+01 0.674E+00 -.940E-03 0.111E-02 -.262E-03 0.459E+02 0.485E+02 -.111E+02 -.519E+02 -.532E+02 0.158E+02 0.584E+01 0.431E+01 -.435E+01 0.271E-03 -.118E-02 -.335E-03 -.459E+02 0.485E+02 0.111E+02 0.519E+02 -.532E+02 -.158E+02 -.584E+01 0.431E+01 0.435E+01 -.271E-03 -.118E-02 0.335E-03 -.459E+02 -.485E+02 0.111E+02 0.519E+02 0.532E+02 -.158E+02 -.584E+01 -.431E+01 0.435E+01 -.271E-03 0.118E-02 0.335E-03 0.459E+02 -.485E+02 -.111E+02 -.519E+02 0.532E+02 0.158E+02 0.584E+01 -.431E+01 -.435E+01 0.271E-03 0.118E-02 -.335E-03 -.258E+01 0.832E+02 -.235E+01 0.330E+01 -.912E+02 0.157E+01 -.709E+00 0.787E+01 0.766E+00 -.130E-02 -.292E-03 0.883E-04 0.258E+01 0.832E+02 0.235E+01 -.330E+01 -.912E+02 -.157E+01 0.709E+00 0.787E+01 -.766E+00 0.130E-02 -.292E-03 -.883E-04 0.258E+01 -.832E+02 0.235E+01 -.330E+01 0.912E+02 -.157E+01 0.709E+00 -.787E+01 -.766E+00 0.130E-02 0.292E-03 -.883E-04 -.258E+01 -.832E+02 -.235E+01 0.330E+01 0.912E+02 0.157E+01 -.709E+00 -.787E+01 0.766E+00 -.130E-02 0.292E-03 0.883E-04 0.448E+02 -.123E+02 0.190E+02 -.513E+02 0.143E+02 -.226E+02 0.666E+01 -.202E+01 0.360E+01 -.782E-03 -.116E-02 0.296E-04 -.448E+02 -.123E+02 -.190E+02 0.513E+02 0.143E+02 0.226E+02 -.666E+01 -.202E+01 -.360E+01 0.782E-03 -.116E-02 -.296E-04 -.448E+02 0.123E+02 -.190E+02 0.513E+02 -.143E+02 0.226E+02 -.666E+01 0.202E+01 -.360E+01 0.782E-03 0.116E-02 -.296E-04 0.448E+02 0.123E+02 0.190E+02 -.513E+02 -.143E+02 -.226E+02 0.666E+01 0.202E+01 0.360E+01 -.782E-03 0.116E-02 0.296E-04 -.605E+02 0.159E-05 0.188E+02 0.672E+02 0.133E-12 -.215E+02 -.683E+01 -.169E-20 0.273E+01 0.193E-02 -.160E-07 -.312E-03 0.605E+02 -.159E-05 -.188E+02 -.672E+02 -.119E-12 0.215E+02 0.683E+01 0.169E-20 -.273E+01 -.193E-02 0.160E-07 0.312E-03 0.690E+01 0.994E-06 -.797E+02 -.686E+01 0.461E-12 0.876E+02 0.121E+00 0.000E+00 -.802E+01 0.142E-02 0.141E-08 0.233E-03 -.690E+01 -.994E-06 0.797E+02 0.686E+01 0.249E-12 -.876E+02 -.121E+00 0.000E+00 0.802E+01 -.142E-02 -.141E-08 -.233E-03 ----------------------------------------------------------------------------------------------- -.100E-09 -.153E-09 0.224E-09 -.119E-12 -.418E-12 -.114E-12 0.711E-14 -.471E-13 0.533E-14 0.250E-12 0.538E-11 -.270E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26403 0.00000 4.02553 -0.044023 0.000000 0.039298 5.53058 0.00000 5.48800 0.044023 0.000000 -0.039298 3.09034 0.00000 8.85237 0.039651 0.000000 -0.037029 15.70427 0.00000 0.66117 -0.039651 0.000000 0.037029 22.72214 5.03960 8.05330 -0.059053 0.000555 0.100648 15.62188 5.03960 1.55883 0.059053 0.000555 -0.100648 5.84718 3.17424 1.50953 0.059053 -0.000555 -0.100648 12.94744 3.17424 8.00400 -0.059053 -0.000555 0.100648 9.39731 0.00000 4.75677 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.50996 4.10692 4.73212 0.000000 0.000000 -0.000000 14.28466 4.10692 4.78142 0.000000 0.000000 -0.000000 19.34781 4.06307 2.43366 0.041875 0.409857 -0.190087 18.99621 4.06307 7.17848 -0.041875 0.409857 0.190087 9.22151 4.15077 7.12918 -0.041875 -0.409857 0.190087 9.57311 4.15077 2.38436 0.041875 -0.409857 -0.190087 21.06053 5.45473 4.98427 0.640962 0.879330 -0.238175 17.28349 5.45473 4.62787 -0.640962 0.879330 0.238175 7.50879 2.75911 4.57856 -0.640962 -0.879330 0.238175 11.28582 2.75911 4.93497 0.640962 -0.879330 -0.238175 16.86031 2.72744 9.35691 -1.163532 0.841189 0.522325 21.48371 2.72744 0.25523 1.163532 0.841189 -0.522325 11.70901 5.48640 0.20593 1.163532 -0.841189 -0.522325 7.08561 5.48640 9.30761 -1.163532 -0.841189 0.522325 3.91490 0.00000 2.61051 -0.019740 0.000000 0.027693 14.87971 0.00000 6.90303 0.019740 0.000000 -0.027693 2.19246 0.00000 5.82775 -0.084687 0.000000 -0.037155 16.60215 0.00000 3.68579 0.084687 0.000000 0.037155 22.91248 6.42444 1.41004 0.097522 0.025729 0.011796 15.43154 6.42444 8.20210 -0.097522 0.025729 -0.011796 5.65684 1.78940 8.15280 -0.097522 -0.025729 -0.011796 13.13777 1.78940 1.36074 0.097522 -0.025729 0.011796 20.27747 3.79185 8.75184 -0.139176 0.189410 -0.159646 18.06654 3.79185 0.86030 0.139176 0.189410 0.159646 8.29184 4.42199 0.81100 0.139176 -0.189410 0.159646 10.50277 4.42199 8.70254 -0.139176 -0.189410 -0.159646 20.65807 4.44066 4.02594 -0.351910 -0.739926 -0.712960 17.68595 4.44066 5.58620 0.351910 -0.739926 0.712960 7.91124 3.77318 5.53690 0.351910 0.739926 0.712960 10.88337 3.77318 3.97664 -0.351910 0.739926 -0.712960 20.50596 5.16275 6.31526 -0.056520 -0.037779 0.591560 17.83806 5.16275 3.29688 0.056520 -0.037779 -0.591560 8.06336 3.05109 3.24758 0.056520 0.037779 -0.591560 10.73126 3.05109 6.26596 -0.056520 0.037779 0.591560 20.61974 6.81007 4.54128 0.138480 -0.025034 -0.009838 17.72428 6.81007 5.07086 -0.138480 -0.025034 0.009838 7.94958 1.40377 5.02156 -0.138480 0.025034 0.009838 10.84504 1.40377 4.49197 0.138480 0.025034 -0.009838 20.22984 1.42861 9.18885 -0.423662 -1.214964 -0.245907 18.11418 1.42861 0.42328 0.423662 -1.214964 0.245907 8.33948 6.78524 0.37398 0.423662 1.214964 0.245907 10.45514 6.78524 9.13955 -0.423662 1.214964 -0.245907 20.94690 2.99482 1.61333 -0.239874 0.041691 0.832069 17.39712 2.99482 7.99881 0.239874 0.041691 -0.832069 7.62242 5.21902 7.94951 0.239874 -0.041691 -0.832069 11.17219 5.21902 1.56402 -0.239874 -0.041691 0.832069 22.56434 5.50208 5.06646 -0.415222 0.022127 0.190378 15.77968 5.50208 4.54568 0.415222 0.022127 -0.190378 6.00497 2.71176 4.49638 0.415222 -0.022127 -0.190378 12.78964 2.71176 5.01716 -0.415222 -0.022127 0.190378 3.42105 2.70936 0.18209 -0.554269 -0.116542 0.110519 15.37357 2.70936 9.33144 0.554269 -0.116542 -0.110519 25.14827 5.50448 9.38074 0.554269 0.116542 -0.110519 13.19575 5.50448 0.23139 -0.554269 0.116542 0.110519 0.65930 0.00000 2.08948 -0.788810 0.000000 -0.166200 18.13531 0.00000 7.42406 0.788810 0.000000 0.166200 9.73359 0.00000 6.86650 -0.690440 0.000000 1.222687 9.06102 0.00000 2.64704 0.690440 0.000000 -1.222687 3.65057 2.84126 6.17810 -0.068101 -0.158903 -0.020852 15.14405 2.84126 3.33544 0.068101 -0.158903 0.020852 24.91875 5.37258 3.38474 0.068101 0.158903 0.020852 13.42527 5.37258 6.22740 -0.068101 0.158903 -0.020852 19.95034 5.81747 1.51387 -0.893181 0.380167 0.681538 18.39368 5.81747 8.09827 0.893181 0.380167 -0.681538 8.61898 2.39637 8.04897 0.893181 -0.380167 -0.681538 10.17564 2.39637 1.46456 -0.893181 -0.380167 0.681538 19.49693 2.29750 6.28168 -0.810690 0.781649 -0.163256 18.84709 2.29750 3.33046 0.810690 0.781649 0.163256 9.07239 5.91634 3.28116 0.810690 -0.781649 0.163256 9.72223 5.91634 6.23238 -0.810690 -0.781649 -0.163256 3.58444 3.06618 3.21432 -0.185842 0.239474 0.049781 15.21017 3.06618 6.29921 0.185842 0.239474 -0.049781 24.98487 5.14766 6.34851 0.185842 -0.239474 -0.049781 13.35915 5.14766 3.26363 -0.185842 -0.239474 0.049781 12.00794 0.00000 7.96654 0.239115 0.000000 0.195913 6.78667 0.00000 1.54700 -0.239115 0.000000 -0.195913 1.61131 0.00000 2.28782 0.763015 0.000000 0.179558 17.18331 0.00000 7.22572 -0.763015 0.000000 -0.179558 0.17574 0.00000 2.93403 0.082636 0.000000 0.152934 18.61888 0.00000 6.57950 -0.082636 0.000000 -0.152934 10.67055 0.00000 7.29831 -0.134280 0.000000 -0.335171 8.12406 0.00000 2.21522 0.134280 0.000000 0.335171 9.11109 0.00000 7.65000 0.595573 0.000000 -0.989198 9.68353 0.00000 1.86354 -0.595573 0.000000 0.989198 4.31200 2.50243 6.85632 -0.022492 0.026199 -0.029704 14.48261 2.50243 2.65721 0.022492 0.026199 0.029704 24.25731 5.71141 2.70651 0.022492 -0.026199 0.029704 14.08671 5.71141 6.90562 -0.022492 -0.026199 -0.029704 3.09947 2.05529 5.93728 0.108347 0.148668 0.033123 15.69514 2.05529 3.57625 -0.108347 0.148668 -0.033123 25.46985 6.15855 3.62555 -0.108347 -0.148668 -0.033123 12.87417 6.15855 5.98658 0.108347 -0.148668 0.033123 20.91284 6.02016 1.46389 0.351858 0.007529 0.068998 17.43118 6.02016 8.14825 -0.351858 0.007529 -0.068998 7.65648 2.19368 8.09895 -0.351858 -0.007529 -0.068998 11.13814 2.19368 1.41459 0.351858 -0.007529 0.068998 19.54348 6.46779 2.14974 0.406691 -0.434570 -0.325945 18.80054 6.46779 7.46240 -0.406691 -0.434570 0.325945 9.02584 1.74605 7.41310 -0.406691 0.434570 0.325945 9.76878 1.74605 2.10044 0.406691 0.434570 -0.325945 20.30334 1.77922 6.22703 0.846368 -0.570604 0.026016 18.04068 1.77922 3.38511 -0.846368 -0.570604 -0.026016 8.26598 6.43462 3.33581 -0.846368 0.570604 -0.026016 10.52864 6.43462 6.17773 0.846368 0.570604 0.026016 18.84755 1.77892 6.78208 -0.142678 -0.423224 0.312920 19.49646 1.77892 2.83006 0.142678 -0.423224 -0.312920 9.72176 6.43492 2.78075 0.142678 0.423224 -0.312920 9.07285 6.43492 6.73278 -0.142678 0.423224 0.312920 3.66194 2.09088 3.11338 0.035709 -0.161370 -0.005508 15.13267 2.09088 6.40016 -0.035709 -0.161370 0.005508 24.90737 6.12296 6.44946 -0.035709 0.161370 0.005508 13.43665 6.12296 3.16268 0.035709 0.161370 -0.005508 22.28830 3.30568 2.85322 0.161555 -0.073105 0.057565 16.05571 3.30568 6.75892 -0.161555 -0.073105 -0.057565 6.28101 4.90816 6.70961 -0.161555 0.073105 -0.057565 12.51360 4.90816 2.80392 0.161555 0.073105 0.057565 12.94530 0.00000 7.62163 -0.163142 0.000000 0.110623 5.84931 0.00000 1.89190 0.163142 0.000000 -0.110623 12.01835 0.00000 8.95223 0.162534 0.000000 -0.144205 6.77626 0.00000 0.56131 -0.162534 0.000000 0.144205 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.2866144987 eV energy without entropy= -687.2866144987 energy(sigma->0) = -687.28661450 d Force =-0.1772391E+00[-0.544E+00, 0.190E+00] d Energy =-0.1315380E+00-0.457E-01 d Force =-0.2504003E+02[-0.256E+02,-0.245E+02] d Ewald =-0.5017567E+02 0.251E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1003820E-01 (-0.1103783E+02) number of electron 560.0000040 magnetization augmentation part 35.1867176 magnetization free energy = -0.675137464107E+03 energy without entropy= -0.675137464107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1887591E+00 (-0.2672602E+00) number of electron 560.0000040 magnetization augmentation part 35.2594061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9912 0.9912 free energy = -0.675326223184E+03 energy without entropy= -0.675326223184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2473356E-01 (-0.5864546E-02) number of electron 560.0000040 magnetization augmentation part 35.2523992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 1.0200 1.8534 free energy = -0.675301489627E+03 energy without entropy= -0.675301489627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4580225E-02 (-0.4638454E-02) number of electron 560.0000040 magnetization augmentation part 35.2376454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3872 2.0627 1.0495 1.0495 free energy = -0.675296909402E+03 energy without entropy= -0.675296909402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3235671E-03 (-0.8049906E-03) number of electron 560.0000040 magnetization augmentation part 35.2352616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 2.3209 1.1224 1.1224 0.8766 free energy = -0.675296585835E+03 energy without entropy= -0.675296585835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.7693942E-04 (-0.1379457E-03) number of electron 560.0000040 magnetization augmentation part 35.2353127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4015 2.5253 1.3744 1.1390 0.9844 0.9844 free energy = -0.675296662774E+03 energy without entropy= -0.675296662774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6016 total energy-change (2. order) : 0.5036793E-04 (-0.1507527E-04) number of electron 560.0000040 magnetization augmentation part 35.2340455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 2.7039 1.9294 1.1680 0.8990 1.0214 1.0214 free energy = -0.675296612406E+03 energy without entropy= -0.675296612406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1131205E-04 (-0.7658797E-05) number of electron 560.0000040 magnetization augmentation part 35.2336382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4518 2.7250 1.7188 1.7188 1.0452 1.0452 0.9547 0.9547 free energy = -0.675296601094E+03 energy without entropy= -0.675296601094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.5678048E-05 (-0.2035470E-05) number of electron 560.0000040 magnetization augmentation part 35.2336382 magnetization free energy = -0.675296595416E+03 energy without entropy= -0.675296595416E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2374 2 -35.2374 3 -34.9488 4 -34.9488 5 -34.8692 6 -34.8692 7 -34.8692 8 -34.8692 9 -39.1440 10 -39.3927 11 -38.9029 12 -38.9029 13 -38.7583 14 -38.7583 15 -38.7583 16 -38.7583 17 -94.8565 18 -94.8565 19 -94.8565 20 -94.8565 21 -94.6304 22 -94.6304 23 -94.6304 24 -94.6304 25 -93.8296 26 -93.8296 27 -93.6040 28 -93.6040 29 -93.2164 30 -93.2164 31 -93.2164 32 -93.2164 33 -74.1372 34 -74.1372 35 -74.1372 36 -74.1372 37 -74.3613 38 -74.3613 39 -74.3613 40 -74.3613 41 -74.4396 42 -74.4396 43 -74.4396 44 -74.4396 45 -74.4338 46 -74.4338 47 -74.4338 48 -74.4338 49 -74.3978 50 -74.3978 51 -74.3978 52 -74.3978 53 -74.4097 54 -74.4097 55 -74.4097 56 -74.4097 57 -74.4214 58 -74.4214 59 -74.4214 60 -74.4214 61 -73.9055 62 -73.9055 63 -73.9055 64 -73.9055 65 -76.3709 66 -76.3709 67 -75.6290 68 -75.6290 69 -75.1246 70 -75.1246 71 -75.1246 72 -75.1246 73 -74.6523 74 -74.6523 75 -74.6523 76 -74.6523 77 -75.1987 78 -75.1987 79 -75.1987 80 -75.1987 81 -75.0811 82 -75.0811 83 -75.0811 84 -75.0811 85 -75.3873 86 -75.3873 87 -39.6575 88 -39.6575 89 -40.3997 90 -40.3997 91 -38.1969 92 -38.1969 93 -39.7879 94 -39.7879 95 -38.2220 96 -38.2220 97 -38.2220 98 -38.2220 99 -38.7448 100 -38.7448 101 -38.7448 102 -38.7448 103 -38.0286 104 -38.0287 105 -38.0286 106 -38.0287 107 -38.5595 108 -38.5596 109 -38.5595 110 -38.5596 111 -38.9816 112 -38.9815 113 -38.9816 114 -38.9815 115 -39.2203 116 -39.2203 117 -39.2203 118 -39.2203 119 -38.6151 120 -38.6151 121 -38.6151 122 -38.6151 123 -38.3628 124 -38.3628 125 -38.3628 126 -38.3628 127 -38.7578 128 -38.7578 129 -38.9249 130 -38.9249 E-fermi : -0.1119 XC(G=0): -8.5908 alpha+bet : -7.8051 Fermi energy: -0.1118708581 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9615 2.00000 2 -27.9615 2.00000 3 -27.6899 2.00000 4 -27.6898 2.00000 5 -27.6057 2.00000 6 -27.6056 2.00000 7 -27.5990 2.00000 8 -27.5989 2.00000 9 -23.3887 2.00000 10 -23.3792 2.00000 11 -23.3230 2.00000 12 -23.3201 2.00000 13 -23.1817 2.00000 14 -23.1738 2.00000 15 -23.1214 2.00000 16 -23.1152 2.00000 17 -21.1533 2.00000 18 -21.1424 2.00000 19 -20.4657 2.00000 20 -20.4518 2.00000 21 -20.0836 2.00000 22 -20.0329 2.00000 23 -20.0272 2.00000 24 -19.9777 2.00000 25 -19.8613 2.00000 26 -19.8564 2.00000 27 -19.8366 2.00000 28 -19.8349 2.00000 29 -19.7538 2.00000 30 -19.7507 2.00000 31 -19.7180 2.00000 32 -19.7166 2.00000 33 -19.6501 2.00000 34 -19.6464 2.00000 35 -19.4424 2.00000 36 -19.4128 2.00000 37 -19.3585 2.00000 38 -19.3294 2.00000 39 -19.1905 2.00000 40 -19.1626 2.00000 41 -19.1622 2.00000 42 -19.1538 2.00000 43 -19.1271 2.00000 44 -19.1172 2.00000 45 -19.1062 2.00000 46 -19.0826 2.00000 47 -19.0822 2.00000 48 -19.0133 2.00000 49 -19.0131 2.00000 50 -18.9994 2.00000 51 -18.9801 2.00000 52 -18.9738 2.00000 53 -18.9483 2.00000 54 -18.9246 2.00000 55 -18.9119 2.00000 56 -18.9039 2.00000 57 -18.8954 2.00000 58 -18.8943 2.00000 59 -18.6960 2.00000 60 -18.6932 2.00000 61 -18.6508 2.00000 62 -18.6478 2.00000 63 -13.4447 2.00000 64 -13.4437 2.00000 65 -13.1644 2.00000 66 -13.1640 2.00000 67 -12.9573 2.00000 68 -12.9547 2.00000 69 -12.8243 2.00000 70 -12.8236 2.00000 71 -11.4876 2.00000 72 -11.4874 2.00000 73 -11.4607 2.00000 74 -11.4580 2.00000 75 -11.4393 2.00000 76 -11.4393 2.00000 77 -11.2277 2.00000 78 -11.2241 2.00000 79 -11.2112 2.00000 80 -11.2055 2.00000 81 -11.2038 2.00000 82 -11.1897 2.00000 83 -11.1888 2.00000 84 -11.1776 2.00000 85 -11.1519 2.00000 86 -11.1493 2.00000 87 -11.1167 2.00000 88 -11.1130 2.00000 89 -11.1069 2.00000 90 -11.1062 2.00000 91 -11.1038 2.00000 92 -11.1003 2.00000 93 -11.0825 2.00000 94 -11.0822 2.00000 95 -9.4138 2.00000 96 -9.2287 2.00000 97 -9.1788 2.00000 98 -9.0666 2.00000 99 -9.0511 2.00000 100 -9.0070 2.00000 101 -9.0070 2.00000 102 -8.7199 2.00000 103 -8.7164 2.00000 104 -8.6038 2.00000 105 -8.4097 2.00000 106 -8.3732 2.00000 107 -8.1052 2.00000 108 -8.0118 2.00000 109 -7.9189 2.00000 110 -7.9155 2.00000 111 -7.8655 2.00000 112 -7.8599 2.00000 113 -7.7220 2.00000 114 -7.6343 2.00000 115 -7.6057 2.00000 116 -7.5940 2.00000 117 -7.5616 2.00000 118 -7.5480 2.00000 119 -7.5236 2.00000 120 -7.4608 2.00000 121 -7.3899 2.00000 122 -7.3277 2.00000 123 -7.3063 2.00000 124 -7.2273 2.00000 125 -7.0174 2.00000 126 -6.9663 2.00000 127 -6.9160 2.00000 128 -6.8967 2.00000 129 -6.7327 2.00000 130 -6.7067 2.00000 131 -6.6217 2.00000 132 -6.6103 2.00000 133 -6.5721 2.00000 134 -6.5596 2.00000 135 -6.5500 2.00000 136 -6.4089 2.00000 137 -6.3536 2.00000 138 -6.3496 2.00000 139 -6.2451 2.00000 140 -6.2223 2.00000 141 -6.2002 2.00000 142 -6.1711 2.00000 143 -6.0993 2.00000 144 -6.0966 2.00000 145 -5.9569 2.00000 146 -5.9333 2.00000 147 -5.8110 2.00000 148 -5.7723 2.00000 149 -5.7685 2.00000 150 -5.7283 2.00000 151 -5.6956 2.00000 152 -5.6639 2.00000 153 -5.3325 2.00000 154 -5.3047 2.00000 155 -5.0190 2.00000 156 -4.9742 2.00000 157 -4.9199 2.00000 158 -4.7496 2.00000 159 -4.7242 2.00000 160 -4.7176 2.00000 161 -4.7092 2.00000 162 -4.4969 2.00000 163 -4.4563 2.00000 164 -4.4082 2.00000 165 -4.3982 2.00000 166 -4.2293 2.00000 167 -4.1398 2.00000 168 -4.0373 2.00000 169 -3.9908 2.00000 170 -3.8268 2.00000 171 -3.7115 2.00000 172 -3.6953 2.00000 173 -3.5600 2.00000 174 -3.5569 2.00000 175 -3.5167 2.00000 176 -3.4640 2.00000 177 -3.4291 2.00000 178 -3.4228 2.00000 179 -3.3610 2.00000 180 -3.3559 2.00000 181 -3.2515 2.00000 182 -3.2468 2.00000 183 -3.2372 2.00000 184 -3.2116 2.00000 185 -3.1660 2.00000 186 -3.1265 2.00000 187 -3.1187 2.00000 188 -3.1175 2.00000 189 -3.1138 2.00000 190 -3.0108 2.00000 191 -3.0086 2.00000 192 -2.9929 2.00000 193 -2.9853 2.00000 194 -2.9784 2.00000 195 -2.9003 2.00000 196 -2.8656 2.00000 197 -2.8442 2.00000 198 -2.8270 2.00000 199 -2.8199 2.00000 200 -2.7714 2.00000 201 -2.7199 2.00000 202 -2.7102 2.00000 203 -2.6485 2.00000 204 -2.6319 2.00000 205 -2.5677 2.00000 206 -2.5497 2.00000 207 -2.5295 2.00000 208 -2.5138 2.00000 209 -2.4745 2.00000 210 -2.4316 2.00000 211 -2.4036 2.00000 212 -2.3851 2.00000 213 -2.3627 2.00000 214 -2.3555 2.00000 215 -2.3537 2.00000 216 -2.3130 2.00000 217 -2.2885 2.00000 218 -2.2582 2.00000 219 -2.2393 2.00000 220 -2.1730 2.00000 221 -2.1437 2.00000 222 -2.1208 2.00000 223 -2.0900 2.00000 224 -1.9942 2.00000 225 -1.8584 2.00000 226 -1.8510 2.00000 227 -1.8484 2.00000 228 -1.8013 2.00000 229 -1.7322 2.00000 230 -1.7038 2.00000 231 -1.6733 2.00000 232 -1.6488 2.00000 233 -1.6350 2.00000 234 -1.5905 2.00000 235 -1.5788 2.00000 236 -1.5581 2.00000 237 -1.4872 2.00000 238 -1.4649 2.00000 239 -1.4560 2.00000 240 -1.4139 2.00000 241 -1.3687 2.00000 242 -1.3646 2.00000 243 -1.3002 2.00000 244 -1.2948 2.00000 245 -1.1962 2.00000 246 -1.1553 2.00000 247 -1.1445 2.00000 248 -1.1322 2.00000 249 -1.0641 2.00000 250 -1.0436 2.00000 251 -1.0171 2.00000 252 -1.0092 2.00000 253 -0.9945 2.00000 254 -0.9756 2.00000 255 -0.9575 2.00000 256 -0.9350 2.00000 257 -0.9233 2.00000 258 -0.9216 2.00000 259 -0.8667 2.00000 260 -0.8460 2.00000 261 -0.8444 2.00000 262 -0.8307 2.00000 263 -0.8242 2.00000 264 -0.7908 2.00000 265 -0.7906 2.00000 266 -0.7281 2.00000 267 -0.7161 2.00000 268 -0.7098 2.00000 269 -0.6958 2.00000 270 -0.6752 2.00000 271 -0.6704 2.00000 272 -0.6209 2.00000 273 -0.6206 2.00000 274 -0.6009 2.00000 275 -0.5177 2.00000 276 -0.5149 2.00000 277 -0.4914 2.00000 278 -0.4675 2.00000 279 -0.4420 2.00000 280 -0.4180 2.00000 281 4.3197 0.00000 282 5.0231 0.00000 283 5.6182 0.00000 284 5.9243 0.00000 285 5.9573 0.00000 286 6.2609 0.00000 287 6.4692 0.00000 288 6.4745 0.00000 289 6.4791 0.00000 290 6.5327 0.00000 291 6.9579 0.00000 292 7.0326 0.00000 293 7.0949 0.00000 294 7.1659 0.00000 295 7.2132 0.00000 296 7.3242 0.00000 297 7.3778 0.00000 298 7.3904 0.00000 299 7.4673 0.00000 300 7.6143 0.00000 301 7.6250 0.00000 302 7.6436 0.00000 303 7.6556 0.00000 304 7.7273 0.00000 305 7.7802 0.00000 306 7.8410 0.00000 307 7.8581 0.00000 308 7.8807 0.00000 309 7.9273 0.00000 310 7.9581 0.00000 311 7.9727 0.00000 312 7.9859 0.00000 313 8.0141 0.00000 314 8.0721 0.00000 315 8.1914 0.00000 316 8.2068 0.00000 317 8.2501 0.00000 318 8.2664 0.00000 319 8.2866 0.00000 320 8.3051 0.00000 321 8.3094 0.00000 322 8.3324 0.00000 323 8.3338 0.00000 324 8.4188 0.00000 325 8.4316 0.00000 326 8.4509 0.00000 327 8.4534 0.00000 328 8.4960 0.00000 329 8.5594 0.00000 330 8.5726 0.00000 331 8.5913 0.00000 332 8.6822 0.00000 333 8.7434 0.00000 334 8.7478 0.00000 335 8.8084 0.00000 336 8.8497 0.00000 337 8.8695 0.00000 338 8.8779 0.00000 339 8.9216 0.00000 340 8.9330 0.00000 341 8.9563 0.00000 342 8.9623 0.00000 343 9.0508 0.00000 344 9.0617 0.00000 345 9.0669 0.00000 346 9.1411 0.00000 347 9.1506 0.00000 348 9.1591 0.00000 349 9.2328 0.00000 350 9.2434 0.00000 351 9.2990 0.00000 352 9.3642 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9615 2.00000 2 -27.9615 2.00000 3 -27.6899 2.00000 4 -27.6899 2.00000 5 -27.6057 2.00000 6 -27.6057 2.00000 7 -27.5990 2.00000 8 -27.5990 2.00000 9 -23.3879 2.00000 10 -23.3801 2.00000 11 -23.3238 2.00000 12 -23.3192 2.00000 13 -23.1822 2.00000 14 -23.1733 2.00000 15 -23.1207 2.00000 16 -23.1158 2.00000 17 -21.1533 2.00000 18 -21.1424 2.00000 19 -20.4658 2.00000 20 -20.4519 2.00000 21 -20.0836 2.00000 22 -20.0330 2.00000 23 -20.0271 2.00000 24 -19.9776 2.00000 25 -19.8592 2.00000 26 -19.8582 2.00000 27 -19.8379 2.00000 28 -19.8343 2.00000 29 -19.7525 2.00000 30 -19.7523 2.00000 31 -19.7174 2.00000 32 -19.7173 2.00000 33 -19.6480 2.00000 34 -19.6479 2.00000 35 -19.4433 2.00000 36 -19.4128 2.00000 37 -19.3567 2.00000 38 -19.3298 2.00000 39 -19.1887 2.00000 40 -19.1665 2.00000 41 -19.1620 2.00000 42 -19.1543 2.00000 43 -19.1275 2.00000 44 -19.1172 2.00000 45 -19.1069 2.00000 46 -19.0811 2.00000 47 -19.0803 2.00000 48 -19.0181 2.00000 49 -19.0127 2.00000 50 -18.9966 2.00000 51 -18.9848 2.00000 52 -18.9676 2.00000 53 -18.9447 2.00000 54 -18.9253 2.00000 55 -18.9167 2.00000 56 -18.9044 2.00000 57 -18.8951 2.00000 58 -18.8929 2.00000 59 -18.6949 2.00000 60 -18.6943 2.00000 61 -18.6497 2.00000 62 -18.6490 2.00000 63 -13.4443 2.00000 64 -13.4441 2.00000 65 -13.1642 2.00000 66 -13.1641 2.00000 67 -12.9566 2.00000 68 -12.9555 2.00000 69 -12.8244 2.00000 70 -12.8233 2.00000 71 -11.4880 2.00000 72 -11.4872 2.00000 73 -11.4598 2.00000 74 -11.4588 2.00000 75 -11.4393 2.00000 76 -11.4392 2.00000 77 -11.2259 2.00000 78 -11.2258 2.00000 79 -11.2108 2.00000 80 -11.2106 2.00000 81 -11.1964 2.00000 82 -11.1956 2.00000 83 -11.1827 2.00000 84 -11.1816 2.00000 85 -11.1505 2.00000 86 -11.1504 2.00000 87 -11.1150 2.00000 88 -11.1148 2.00000 89 -11.1066 2.00000 90 -11.1062 2.00000 91 -11.1024 2.00000 92 -11.1022 2.00000 93 -11.0824 2.00000 94 -11.0824 2.00000 95 -9.3887 2.00000 96 -9.2857 2.00000 97 -9.1492 2.00000 98 -9.0957 2.00000 99 -9.0506 2.00000 100 -9.0279 2.00000 101 -8.8977 2.00000 102 -8.8083 2.00000 103 -8.6607 2.00000 104 -8.6350 2.00000 105 -8.4085 2.00000 106 -8.3701 2.00000 107 -8.1021 2.00000 108 -8.0137 2.00000 109 -7.9213 2.00000 110 -7.9089 2.00000 111 -7.8736 2.00000 112 -7.8566 2.00000 113 -7.6940 2.00000 114 -7.6840 2.00000 115 -7.6117 2.00000 116 -7.5923 2.00000 117 -7.5310 2.00000 118 -7.5302 2.00000 119 -7.5015 2.00000 120 -7.4857 2.00000 121 -7.3983 2.00000 122 -7.3425 2.00000 123 -7.2780 2.00000 124 -7.2339 2.00000 125 -7.0306 2.00000 126 -6.9755 2.00000 127 -6.9302 2.00000 128 -6.9278 2.00000 129 -6.6998 2.00000 130 -6.6734 2.00000 131 -6.6407 2.00000 132 -6.6358 2.00000 133 -6.5546 2.00000 134 -6.5444 2.00000 135 -6.4958 2.00000 136 -6.4154 2.00000 137 -6.4071 2.00000 138 -6.3607 2.00000 139 -6.2383 2.00000 140 -6.2083 2.00000 141 -6.2052 2.00000 142 -6.1819 2.00000 143 -6.0979 2.00000 144 -6.0948 2.00000 145 -5.9679 2.00000 146 -5.9215 2.00000 147 -5.7863 2.00000 148 -5.7862 2.00000 149 -5.7626 2.00000 150 -5.7240 2.00000 151 -5.7079 2.00000 152 -5.6650 2.00000 153 -5.3214 2.00000 154 -5.3211 2.00000 155 -4.9767 2.00000 156 -4.9648 2.00000 157 -4.9499 2.00000 158 -4.7809 2.00000 159 -4.7271 2.00000 160 -4.7110 2.00000 161 -4.6861 2.00000 162 -4.4910 2.00000 163 -4.4909 2.00000 164 -4.4102 2.00000 165 -4.3671 2.00000 166 -4.2427 2.00000 167 -4.1365 2.00000 168 -4.0467 2.00000 169 -4.0075 2.00000 170 -3.8510 2.00000 171 -3.6500 2.00000 172 -3.6308 2.00000 173 -3.6048 2.00000 174 -3.6009 2.00000 175 -3.4841 2.00000 176 -3.4661 2.00000 177 -3.4576 2.00000 178 -3.4304 2.00000 179 -3.3980 2.00000 180 -3.3656 2.00000 181 -3.2273 2.00000 182 -3.2247 2.00000 183 -3.2180 2.00000 184 -3.1968 2.00000 185 -3.1552 2.00000 186 -3.1437 2.00000 187 -3.1291 2.00000 188 -3.1183 2.00000 189 -3.0927 2.00000 190 -3.0576 2.00000 191 -3.0180 2.00000 192 -2.9925 2.00000 193 -2.9812 2.00000 194 -2.9663 2.00000 195 -2.9033 2.00000 196 -2.8836 2.00000 197 -2.8783 2.00000 198 -2.8168 2.00000 199 -2.8051 2.00000 200 -2.7678 2.00000 201 -2.7027 2.00000 202 -2.6947 2.00000 203 -2.6731 2.00000 204 -2.6095 2.00000 205 -2.5585 2.00000 206 -2.5438 2.00000 207 -2.5059 2.00000 208 -2.4983 2.00000 209 -2.4361 2.00000 210 -2.4224 2.00000 211 -2.4063 2.00000 212 -2.3949 2.00000 213 -2.3803 2.00000 214 -2.3747 2.00000 215 -2.3371 2.00000 216 -2.3186 2.00000 217 -2.2994 2.00000 218 -2.2800 2.00000 219 -2.2086 2.00000 220 -2.1980 2.00000 221 -2.1393 2.00000 222 -2.1250 2.00000 223 -2.0787 2.00000 224 -2.0135 2.00000 225 -1.8759 2.00000 226 -1.8560 2.00000 227 -1.8221 2.00000 228 -1.8167 2.00000 229 -1.7179 2.00000 230 -1.7172 2.00000 231 -1.6671 2.00000 232 -1.6453 2.00000 233 -1.6257 2.00000 234 -1.6063 2.00000 235 -1.5858 2.00000 236 -1.5641 2.00000 237 -1.4845 2.00000 238 -1.4685 2.00000 239 -1.4524 2.00000 240 -1.3956 2.00000 241 -1.3715 2.00000 242 -1.3689 2.00000 243 -1.3028 2.00000 244 -1.2973 2.00000 245 -1.2305 2.00000 246 -1.1644 2.00000 247 -1.1260 2.00000 248 -1.1050 2.00000 249 -1.0412 2.00000 250 -1.0365 2.00000 251 -1.0203 2.00000 252 -1.0178 2.00000 253 -0.9885 2.00000 254 -0.9884 2.00000 255 -0.9664 2.00000 256 -0.9594 2.00000 257 -0.9325 2.00000 258 -0.9058 2.00000 259 -0.8768 2.00000 260 -0.8542 2.00000 261 -0.8301 2.00000 262 -0.8195 2.00000 263 -0.8124 2.00000 264 -0.8016 2.00000 265 -0.7457 2.00000 266 -0.7389 2.00000 267 -0.7313 2.00000 268 -0.6990 2.00000 269 -0.6898 2.00000 270 -0.6845 2.00000 271 -0.6814 2.00000 272 -0.6428 2.00000 273 -0.6100 2.00000 274 -0.5988 2.00000 275 -0.5622 2.00000 276 -0.4912 2.00000 277 -0.4812 2.00000 278 -0.4530 2.00000 279 -0.4420 2.00000 280 -0.4354 2.00000 281 4.6115 0.00000 282 4.7051 0.00000 283 5.6753 0.00000 284 5.8110 0.00000 285 5.8765 0.00000 286 6.1765 0.00000 287 6.4085 0.00000 288 6.4525 0.00000 289 6.6974 0.00000 290 6.7660 0.00000 291 6.8720 0.00000 292 7.0236 0.00000 293 7.1606 0.00000 294 7.1653 0.00000 295 7.2451 0.00000 296 7.2808 0.00000 297 7.3849 0.00000 298 7.4180 0.00000 299 7.5285 0.00000 300 7.5864 0.00000 301 7.6094 0.00000 302 7.6308 0.00000 303 7.6314 0.00000 304 7.6890 0.00000 305 7.7837 0.00000 306 7.8242 0.00000 307 7.8331 0.00000 308 7.8866 0.00000 309 7.9124 0.00000 310 7.9560 0.00000 311 7.9975 0.00000 312 8.0301 0.00000 313 8.0359 0.00000 314 8.1189 0.00000 315 8.1387 0.00000 316 8.1460 0.00000 317 8.1866 0.00000 318 8.2274 0.00000 319 8.2420 0.00000 320 8.2841 0.00000 321 8.2944 0.00000 322 8.3252 0.00000 323 8.3868 0.00000 324 8.3960 0.00000 325 8.4824 0.00000 326 8.4841 0.00000 327 8.5572 0.00000 328 8.5794 0.00000 329 8.5970 0.00000 330 8.6492 0.00000 331 8.6581 0.00000 332 8.6597 0.00000 333 8.7046 0.00000 334 8.7167 0.00000 335 8.7840 0.00000 336 8.7909 0.00000 337 8.8372 0.00000 338 8.8468 0.00000 339 8.8671 0.00000 340 8.8962 0.00000 341 8.9322 0.00000 342 8.9407 0.00000 343 8.9977 0.00000 344 9.0493 0.00000 345 9.0938 0.00000 346 9.1187 0.00000 347 9.1762 0.00000 348 9.2138 0.00000 349 9.2314 0.00000 350 9.2550 0.00000 351 9.2934 0.00000 352 9.3195 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9615 2.00000 2 -27.9615 2.00000 3 -27.6899 2.00000 4 -27.6898 2.00000 5 -27.6057 2.00000 6 -27.6056 2.00000 7 -27.5990 2.00000 8 -27.5989 2.00000 9 -23.3870 2.00000 10 -23.3810 2.00000 11 -23.3249 2.00000 12 -23.3183 2.00000 13 -23.1827 2.00000 14 -23.1728 2.00000 15 -23.1203 2.00000 16 -23.1163 2.00000 17 -21.1532 2.00000 18 -21.1425 2.00000 19 -20.4657 2.00000 20 -20.4519 2.00000 21 -20.0835 2.00000 22 -20.0332 2.00000 23 -20.0272 2.00000 24 -19.9773 2.00000 25 -19.8605 2.00000 26 -19.8561 2.00000 27 -19.8395 2.00000 28 -19.8337 2.00000 29 -19.7540 2.00000 30 -19.7511 2.00000 31 -19.7186 2.00000 32 -19.7163 2.00000 33 -19.6482 2.00000 34 -19.6474 2.00000 35 -19.4428 2.00000 36 -19.4128 2.00000 37 -19.3572 2.00000 38 -19.3301 2.00000 39 -19.1868 2.00000 40 -19.1696 2.00000 41 -19.1614 2.00000 42 -19.1556 2.00000 43 -19.1285 2.00000 44 -19.1145 2.00000 45 -19.1095 2.00000 46 -19.0808 2.00000 47 -19.0771 2.00000 48 -19.0144 2.00000 49 -19.0131 2.00000 50 -19.0049 2.00000 51 -18.9812 2.00000 52 -18.9694 2.00000 53 -18.9412 2.00000 54 -18.9236 2.00000 55 -18.9183 2.00000 56 -18.9047 2.00000 57 -18.8973 2.00000 58 -18.8923 2.00000 59 -18.6956 2.00000 60 -18.6934 2.00000 61 -18.6504 2.00000 62 -18.6485 2.00000 63 -13.4450 2.00000 64 -13.4435 2.00000 65 -13.1644 2.00000 66 -13.1638 2.00000 67 -12.9563 2.00000 68 -12.9558 2.00000 69 -12.8252 2.00000 70 -12.8224 2.00000 71 -11.4883 2.00000 72 -11.4871 2.00000 73 -11.4596 2.00000 74 -11.4590 2.00000 75 -11.4393 2.00000 76 -11.4392 2.00000 77 -11.2274 2.00000 78 -11.2241 2.00000 79 -11.2108 2.00000 80 -11.2059 2.00000 81 -11.2051 2.00000 82 -11.1892 2.00000 83 -11.1886 2.00000 84 -11.1785 2.00000 85 -11.1515 2.00000 86 -11.1501 2.00000 87 -11.1168 2.00000 88 -11.1128 2.00000 89 -11.1084 2.00000 90 -11.1052 2.00000 91 -11.1045 2.00000 92 -11.0995 2.00000 93 -11.0827 2.00000 94 -11.0822 2.00000 95 -9.4153 2.00000 96 -9.2193 2.00000 97 -9.1606 2.00000 98 -9.0678 2.00000 99 -9.0505 2.00000 100 -9.0339 2.00000 101 -8.9727 2.00000 102 -8.7650 2.00000 103 -8.7624 2.00000 104 -8.5386 2.00000 105 -8.4089 2.00000 106 -8.3758 2.00000 107 -8.1012 2.00000 108 -8.0153 2.00000 109 -7.9219 2.00000 110 -7.9078 2.00000 111 -7.8750 2.00000 112 -7.8563 2.00000 113 -7.7331 2.00000 114 -7.6382 2.00000 115 -7.6252 2.00000 116 -7.5650 2.00000 117 -7.5499 2.00000 118 -7.5401 2.00000 119 -7.4910 2.00000 120 -7.4707 2.00000 121 -7.4038 2.00000 122 -7.3544 2.00000 123 -7.3097 2.00000 124 -7.2346 2.00000 125 -7.0245 2.00000 126 -6.9460 2.00000 127 -6.9201 2.00000 128 -6.9082 2.00000 129 -6.7808 2.00000 130 -6.7155 2.00000 131 -6.6070 2.00000 132 -6.5704 2.00000 133 -6.5633 2.00000 134 -6.5271 2.00000 135 -6.4794 2.00000 136 -6.4417 2.00000 137 -6.4268 2.00000 138 -6.3626 2.00000 139 -6.2406 2.00000 140 -6.2131 2.00000 141 -6.1965 2.00000 142 -6.1760 2.00000 143 -6.1043 2.00000 144 -6.0888 2.00000 145 -5.9829 2.00000 146 -5.9048 2.00000 147 -5.7900 2.00000 148 -5.7752 2.00000 149 -5.7590 2.00000 150 -5.7209 2.00000 151 -5.7179 2.00000 152 -5.6651 2.00000 153 -5.3759 2.00000 154 -5.2641 2.00000 155 -4.9851 2.00000 156 -4.9457 2.00000 157 -4.9437 2.00000 158 -4.8050 2.00000 159 -4.7463 2.00000 160 -4.6814 2.00000 161 -4.6724 2.00000 162 -4.5727 2.00000 163 -4.4413 2.00000 164 -4.4091 2.00000 165 -4.3563 2.00000 166 -4.2503 2.00000 167 -4.1386 2.00000 168 -4.0471 2.00000 169 -4.0116 2.00000 170 -3.8218 2.00000 171 -3.7120 2.00000 172 -3.6877 2.00000 173 -3.5994 2.00000 174 -3.5418 2.00000 175 -3.4714 2.00000 176 -3.4667 2.00000 177 -3.4502 2.00000 178 -3.4491 2.00000 179 -3.3857 2.00000 180 -3.3793 2.00000 181 -3.2315 2.00000 182 -3.2122 2.00000 183 -3.2030 2.00000 184 -3.1901 2.00000 185 -3.1790 2.00000 186 -3.1255 2.00000 187 -3.1244 2.00000 188 -3.1101 2.00000 189 -3.0941 2.00000 190 -3.0513 2.00000 191 -3.0266 2.00000 192 -2.9954 2.00000 193 -2.9737 2.00000 194 -2.9291 2.00000 195 -2.9098 2.00000 196 -2.8897 2.00000 197 -2.8773 2.00000 198 -2.8270 2.00000 199 -2.7890 2.00000 200 -2.7532 2.00000 201 -2.7053 2.00000 202 -2.6869 2.00000 203 -2.6170 2.00000 204 -2.6003 2.00000 205 -2.5895 2.00000 206 -2.5712 2.00000 207 -2.5606 2.00000 208 -2.4800 2.00000 209 -2.4610 2.00000 210 -2.4295 2.00000 211 -2.4091 2.00000 212 -2.3966 2.00000 213 -2.3835 2.00000 214 -2.3569 2.00000 215 -2.3537 2.00000 216 -2.3165 2.00000 217 -2.3021 2.00000 218 -2.2689 2.00000 219 -2.2067 2.00000 220 -2.2027 2.00000 221 -2.1334 2.00000 222 -2.1176 2.00000 223 -2.0845 2.00000 224 -2.0004 2.00000 225 -1.8906 2.00000 226 -1.8684 2.00000 227 -1.8366 2.00000 228 -1.7939 2.00000 229 -1.7236 2.00000 230 -1.6966 2.00000 231 -1.6643 2.00000 232 -1.6323 2.00000 233 -1.6226 2.00000 234 -1.6209 2.00000 235 -1.6055 2.00000 236 -1.5449 2.00000 237 -1.4814 2.00000 238 -1.4737 2.00000 239 -1.4606 2.00000 240 -1.3899 2.00000 241 -1.3750 2.00000 242 -1.3582 2.00000 243 -1.3335 2.00000 244 -1.2905 2.00000 245 -1.2698 2.00000 246 -1.1581 2.00000 247 -1.1091 2.00000 248 -1.0726 2.00000 249 -1.0427 2.00000 250 -1.0321 2.00000 251 -1.0280 2.00000 252 -1.0226 2.00000 253 -1.0214 2.00000 254 -1.0028 2.00000 255 -0.9534 2.00000 256 -0.9443 2.00000 257 -0.9047 2.00000 258 -0.8992 2.00000 259 -0.8826 2.00000 260 -0.8444 2.00000 261 -0.8174 2.00000 262 -0.8150 2.00000 263 -0.8054 2.00000 264 -0.7905 2.00000 265 -0.7684 2.00000 266 -0.7547 2.00000 267 -0.7320 2.00000 268 -0.7222 2.00000 269 -0.7148 2.00000 270 -0.6917 2.00000 271 -0.6636 2.00000 272 -0.6276 2.00000 273 -0.6076 2.00000 274 -0.5972 2.00000 275 -0.5470 2.00000 276 -0.5257 2.00000 277 -0.5009 2.00000 278 -0.4507 2.00000 279 -0.4342 2.00000 280 -0.4109 2.00000 281 4.7062 0.00000 282 4.8311 0.00000 283 5.1983 0.00000 284 5.8606 0.00000 285 6.0480 0.00000 286 6.2733 0.00000 287 6.3397 0.00000 288 6.3537 0.00000 289 6.5961 0.00000 290 6.7610 0.00000 291 7.0794 0.00000 292 7.0807 0.00000 293 7.1344 0.00000 294 7.1753 0.00000 295 7.2791 0.00000 296 7.3559 0.00000 297 7.4013 0.00000 298 7.4050 0.00000 299 7.4653 0.00000 300 7.5368 0.00000 301 7.5970 0.00000 302 7.6197 0.00000 303 7.6876 0.00000 304 7.7695 0.00000 305 7.8213 0.00000 306 7.8298 0.00000 307 7.8441 0.00000 308 7.8864 0.00000 309 7.9167 0.00000 310 7.9357 0.00000 311 7.9562 0.00000 312 8.0138 0.00000 313 8.0620 0.00000 314 8.0813 0.00000 315 8.1382 0.00000 316 8.1438 0.00000 317 8.2173 0.00000 318 8.2196 0.00000 319 8.2827 0.00000 320 8.2984 0.00000 321 8.3176 0.00000 322 8.3240 0.00000 323 8.3394 0.00000 324 8.3930 0.00000 325 8.4534 0.00000 326 8.5035 0.00000 327 8.5479 0.00000 328 8.5542 0.00000 329 8.5732 0.00000 330 8.6123 0.00000 331 8.6245 0.00000 332 8.6471 0.00000 333 8.7119 0.00000 334 8.7520 0.00000 335 8.7781 0.00000 336 8.7977 0.00000 337 8.8020 0.00000 338 8.8450 0.00000 339 8.8608 0.00000 340 8.8681 0.00000 341 8.9209 0.00000 342 8.9819 0.00000 343 8.9964 0.00000 344 9.0132 0.00000 345 9.0838 0.00000 346 9.1024 0.00000 347 9.1160 0.00000 348 9.1475 0.00000 349 9.1709 0.00000 350 9.2795 0.00000 351 9.2887 0.00000 352 9.2928 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9615 2.00000 2 -27.9615 2.00000 3 -27.6899 2.00000 4 -27.6898 2.00000 5 -27.6057 2.00000 6 -27.6056 2.00000 7 -27.5990 2.00000 8 -27.5990 2.00000 9 -23.3883 2.00000 10 -23.3788 2.00000 11 -23.3227 2.00000 12 -23.3198 2.00000 13 -23.1821 2.00000 14 -23.1742 2.00000 15 -23.1215 2.00000 16 -23.1153 2.00000 17 -21.1493 2.00000 18 -21.1463 2.00000 19 -20.4605 2.00000 20 -20.4572 2.00000 21 -20.0935 2.00000 22 -20.0351 2.00000 23 -20.0218 2.00000 24 -19.9687 2.00000 25 -19.8588 2.00000 26 -19.8561 2.00000 27 -19.8370 2.00000 28 -19.8361 2.00000 29 -19.7552 2.00000 30 -19.7508 2.00000 31 -19.7178 2.00000 32 -19.7161 2.00000 33 -19.6486 2.00000 34 -19.6448 2.00000 35 -19.4719 2.00000 36 -19.3775 2.00000 37 -19.3745 2.00000 38 -19.3031 2.00000 39 -19.1820 2.00000 40 -19.1708 2.00000 41 -19.1658 2.00000 42 -19.1612 2.00000 43 -19.1263 2.00000 44 -19.1162 2.00000 45 -19.1085 2.00000 46 -19.0852 2.00000 47 -19.0812 2.00000 48 -19.0214 2.00000 49 -19.0122 2.00000 50 -18.9951 2.00000 51 -18.9839 2.00000 52 -18.9714 2.00000 53 -18.9472 2.00000 54 -18.9240 2.00000 55 -18.9196 2.00000 56 -18.9043 2.00000 57 -18.8977 2.00000 58 -18.8897 2.00000 59 -18.6954 2.00000 60 -18.6927 2.00000 61 -18.6501 2.00000 62 -18.6475 2.00000 63 -13.4516 2.00000 64 -13.4512 2.00000 65 -13.1535 2.00000 66 -13.1533 2.00000 67 -12.9582 2.00000 68 -12.9557 2.00000 69 -12.8249 2.00000 70 -12.8226 2.00000 71 -11.4890 2.00000 72 -11.4878 2.00000 73 -11.4605 2.00000 74 -11.4588 2.00000 75 -11.4432 2.00000 76 -11.4427 2.00000 77 -11.2265 2.00000 78 -11.2226 2.00000 79 -11.2114 2.00000 80 -11.2058 2.00000 81 -11.2039 2.00000 82 -11.1900 2.00000 83 -11.1886 2.00000 84 -11.1783 2.00000 85 -11.1517 2.00000 86 -11.1494 2.00000 87 -11.1170 2.00000 88 -11.1132 2.00000 89 -11.1086 2.00000 90 -11.1062 2.00000 91 -11.1024 2.00000 92 -11.0999 2.00000 93 -11.0821 2.00000 94 -11.0815 2.00000 95 -9.3278 2.00000 96 -9.1292 2.00000 97 -9.1203 2.00000 98 -9.0858 2.00000 99 -9.0799 2.00000 100 -9.0366 2.00000 101 -8.9284 2.00000 102 -8.8692 2.00000 103 -8.8185 2.00000 104 -8.7155 2.00000 105 -8.4000 2.00000 106 -8.3927 2.00000 107 -8.0653 2.00000 108 -8.0446 2.00000 109 -7.9171 2.00000 110 -7.9125 2.00000 111 -7.8857 2.00000 112 -7.8231 2.00000 113 -7.7196 2.00000 114 -7.6507 2.00000 115 -7.6024 2.00000 116 -7.5672 2.00000 117 -7.5498 2.00000 118 -7.5492 2.00000 119 -7.4837 2.00000 120 -7.4784 2.00000 121 -7.3662 2.00000 122 -7.3523 2.00000 123 -7.3284 2.00000 124 -7.2105 2.00000 125 -7.0307 2.00000 126 -7.0195 2.00000 127 -6.8612 2.00000 128 -6.8174 2.00000 129 -6.7244 2.00000 130 -6.6974 2.00000 131 -6.6450 2.00000 132 -6.6170 2.00000 133 -6.5477 2.00000 134 -6.4870 2.00000 135 -6.4672 2.00000 136 -6.4036 2.00000 137 -6.3515 2.00000 138 -6.3267 2.00000 139 -6.3104 2.00000 140 -6.2723 2.00000 141 -6.2567 2.00000 142 -6.1516 2.00000 143 -6.1466 2.00000 144 -6.1295 2.00000 145 -5.9430 2.00000 146 -5.9375 2.00000 147 -5.8151 2.00000 148 -5.8062 2.00000 149 -5.7716 2.00000 150 -5.7158 2.00000 151 -5.6876 2.00000 152 -5.6468 2.00000 153 -5.2860 2.00000 154 -5.2755 2.00000 155 -5.0213 2.00000 156 -4.9607 2.00000 157 -4.9512 2.00000 158 -4.7555 2.00000 159 -4.7374 2.00000 160 -4.7231 2.00000 161 -4.7109 2.00000 162 -4.5335 2.00000 163 -4.4358 2.00000 164 -4.4051 2.00000 165 -4.3597 2.00000 166 -4.2610 2.00000 167 -4.1469 2.00000 168 -4.0210 2.00000 169 -3.9925 2.00000 170 -3.8651 2.00000 171 -3.7291 2.00000 172 -3.6591 2.00000 173 -3.5662 2.00000 174 -3.5416 2.00000 175 -3.5305 2.00000 176 -3.4628 2.00000 177 -3.4384 2.00000 178 -3.4335 2.00000 179 -3.4063 2.00000 180 -3.3650 2.00000 181 -3.2134 2.00000 182 -3.1921 2.00000 183 -3.1894 2.00000 184 -3.1698 2.00000 185 -3.1432 2.00000 186 -3.1385 2.00000 187 -3.1033 2.00000 188 -3.0819 2.00000 189 -3.0744 2.00000 190 -3.0634 2.00000 191 -3.0325 2.00000 192 -3.0143 2.00000 193 -2.9632 2.00000 194 -2.9613 2.00000 195 -2.9113 2.00000 196 -2.8585 2.00000 197 -2.8311 2.00000 198 -2.8286 2.00000 199 -2.8029 2.00000 200 -2.7476 2.00000 201 -2.7329 2.00000 202 -2.7307 2.00000 203 -2.6430 2.00000 204 -2.6298 2.00000 205 -2.6207 2.00000 206 -2.6107 2.00000 207 -2.5931 2.00000 208 -2.5873 2.00000 209 -2.4888 2.00000 210 -2.4563 2.00000 211 -2.4391 2.00000 212 -2.3721 2.00000 213 -2.3240 2.00000 214 -2.3221 2.00000 215 -2.2900 2.00000 216 -2.2857 2.00000 217 -2.2552 2.00000 218 -2.2226 2.00000 219 -2.1838 2.00000 220 -2.1632 2.00000 221 -2.1422 2.00000 222 -2.0856 2.00000 223 -2.0320 2.00000 224 -1.8834 2.00000 225 -1.8806 2.00000 226 -1.8705 2.00000 227 -1.8578 2.00000 228 -1.8526 2.00000 229 -1.7579 2.00000 230 -1.7212 2.00000 231 -1.6995 2.00000 232 -1.6600 2.00000 233 -1.6210 2.00000 234 -1.6150 2.00000 235 -1.6025 2.00000 236 -1.5675 2.00000 237 -1.5110 2.00000 238 -1.4677 2.00000 239 -1.4577 2.00000 240 -1.4518 2.00000 241 -1.3867 2.00000 242 -1.3550 2.00000 243 -1.3010 2.00000 244 -1.2923 2.00000 245 -1.1670 2.00000 246 -1.1603 2.00000 247 -1.1425 2.00000 248 -1.0907 2.00000 249 -1.0880 2.00000 250 -1.0479 2.00000 251 -1.0424 2.00000 252 -1.0262 2.00000 253 -1.0014 2.00000 254 -0.9831 2.00000 255 -0.9805 2.00000 256 -0.9577 2.00000 257 -0.9164 2.00000 258 -0.8986 2.00000 259 -0.8775 2.00000 260 -0.8662 2.00000 261 -0.8415 2.00000 262 -0.8085 2.00000 263 -0.8000 2.00000 264 -0.7942 2.00000 265 -0.7813 2.00000 266 -0.7505 2.00000 267 -0.7346 2.00000 268 -0.7339 2.00000 269 -0.7179 2.00000 270 -0.7114 2.00000 271 -0.6972 2.00000 272 -0.6328 2.00000 273 -0.6126 2.00000 274 -0.5749 2.00000 275 -0.5142 2.00000 276 -0.5112 2.00000 277 -0.4986 2.00000 278 -0.4721 2.00000 279 -0.4330 2.00000 280 -0.4139 2.00000 281 4.7962 0.00000 282 4.8599 0.00000 283 5.5535 0.00000 284 5.7781 0.00000 285 6.0412 0.00000 286 6.0483 0.00000 287 6.3718 0.00000 288 6.4708 0.00000 289 6.6637 0.00000 290 6.7987 0.00000 291 6.9339 0.00000 292 6.9960 0.00000 293 7.0083 0.00000 294 7.0345 0.00000 295 7.2769 0.00000 296 7.2792 0.00000 297 7.3134 0.00000 298 7.4324 0.00000 299 7.4534 0.00000 300 7.5155 0.00000 301 7.5184 0.00000 302 7.6085 0.00000 303 7.6446 0.00000 304 7.7085 0.00000 305 7.7246 0.00000 306 7.7528 0.00000 307 7.7853 0.00000 308 7.9293 0.00000 309 7.9569 0.00000 310 7.9800 0.00000 311 8.0231 0.00000 312 8.0572 0.00000 313 8.0725 0.00000 314 8.0965 0.00000 315 8.1177 0.00000 316 8.1236 0.00000 317 8.1830 0.00000 318 8.2299 0.00000 319 8.2739 0.00000 320 8.2927 0.00000 321 8.3155 0.00000 322 8.4225 0.00000 323 8.4257 0.00000 324 8.4324 0.00000 325 8.4406 0.00000 326 8.5086 0.00000 327 8.5202 0.00000 328 8.5333 0.00000 329 8.5724 0.00000 330 8.6544 0.00000 331 8.6583 0.00000 332 8.6693 0.00000 333 8.7658 0.00000 334 8.7751 0.00000 335 8.7809 0.00000 336 8.7868 0.00000 337 8.8819 0.00000 338 8.9180 0.00000 339 8.9540 0.00000 340 8.9912 0.00000 341 9.0419 0.00000 342 9.0659 0.00000 343 9.0819 0.00000 344 9.0845 0.00000 345 9.1072 0.00000 346 9.1423 0.00000 347 9.1452 0.00000 348 9.2095 0.00000 349 9.2539 0.00000 350 9.2783 0.00000 351 9.2897 0.00000 352 9.3004 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9615 2.00000 2 -27.9615 2.00000 3 -27.6899 2.00000 4 -27.6899 2.00000 5 -27.6057 2.00000 6 -27.6057 2.00000 7 -27.5990 2.00000 8 -27.5990 2.00000 9 -23.3875 2.00000 10 -23.3797 2.00000 11 -23.3237 2.00000 12 -23.3190 2.00000 13 -23.1827 2.00000 14 -23.1737 2.00000 15 -23.1210 2.00000 16 -23.1159 2.00000 17 -21.1495 2.00000 18 -21.1464 2.00000 19 -20.4606 2.00000 20 -20.4573 2.00000 21 -20.0936 2.00000 22 -20.0350 2.00000 23 -20.0219 2.00000 24 -19.9688 2.00000 25 -19.8580 2.00000 26 -19.8572 2.00000 27 -19.8370 2.00000 28 -19.8370 2.00000 29 -19.7529 2.00000 30 -19.7528 2.00000 31 -19.7171 2.00000 32 -19.7170 2.00000 33 -19.6468 2.00000 34 -19.6467 2.00000 35 -19.4724 2.00000 36 -19.3770 2.00000 37 -19.3751 2.00000 38 -19.3018 2.00000 39 -19.1809 2.00000 40 -19.1702 2.00000 41 -19.1679 2.00000 42 -19.1635 2.00000 43 -19.1263 2.00000 44 -19.1160 2.00000 45 -19.1105 2.00000 46 -19.0848 2.00000 47 -19.0794 2.00000 48 -19.0154 2.00000 49 -19.0124 2.00000 50 -19.0049 2.00000 51 -18.9797 2.00000 52 -18.9709 2.00000 53 -18.9479 2.00000 54 -18.9246 2.00000 55 -18.9175 2.00000 56 -18.9042 2.00000 57 -18.8952 2.00000 58 -18.8938 2.00000 59 -18.6945 2.00000 60 -18.6939 2.00000 61 -18.6492 2.00000 62 -18.6486 2.00000 63 -13.4517 2.00000 64 -13.4511 2.00000 65 -13.1536 2.00000 66 -13.1531 2.00000 67 -12.9573 2.00000 68 -12.9565 2.00000 69 -12.8239 2.00000 70 -12.8234 2.00000 71 -11.4889 2.00000 72 -11.4882 2.00000 73 -11.4602 2.00000 74 -11.4592 2.00000 75 -11.4431 2.00000 76 -11.4427 2.00000 77 -11.2246 2.00000 78 -11.2245 2.00000 79 -11.2108 2.00000 80 -11.2104 2.00000 81 -11.1967 2.00000 82 -11.1958 2.00000 83 -11.1833 2.00000 84 -11.1821 2.00000 85 -11.1505 2.00000 86 -11.1504 2.00000 87 -11.1154 2.00000 88 -11.1151 2.00000 89 -11.1072 2.00000 90 -11.1071 2.00000 91 -11.1014 2.00000 92 -11.1014 2.00000 93 -11.0818 2.00000 94 -11.0816 2.00000 95 -9.3302 2.00000 96 -9.1215 2.00000 97 -9.1024 2.00000 98 -9.0937 2.00000 99 -9.0759 2.00000 100 -9.0526 2.00000 101 -8.9067 2.00000 102 -8.8936 2.00000 103 -8.8236 2.00000 104 -8.7116 2.00000 105 -8.3992 2.00000 106 -8.3916 2.00000 107 -8.0630 2.00000 108 -8.0444 2.00000 109 -7.9125 2.00000 110 -7.9119 2.00000 111 -7.8901 2.00000 112 -7.8197 2.00000 113 -7.7039 2.00000 114 -7.6961 2.00000 115 -7.5992 2.00000 116 -7.5865 2.00000 117 -7.5213 2.00000 118 -7.5102 2.00000 119 -7.4958 2.00000 120 -7.4823 2.00000 121 -7.3788 2.00000 122 -7.3631 2.00000 123 -7.3312 2.00000 124 -7.1827 2.00000 125 -7.0769 2.00000 126 -7.0116 2.00000 127 -6.8571 2.00000 128 -6.8163 2.00000 129 -6.7287 2.00000 130 -6.6556 2.00000 131 -6.6404 2.00000 132 -6.6139 2.00000 133 -6.5382 2.00000 134 -6.5338 2.00000 135 -6.4694 2.00000 136 -6.4199 2.00000 137 -6.3233 2.00000 138 -6.3229 2.00000 139 -6.3032 2.00000 140 -6.2967 2.00000 141 -6.2350 2.00000 142 -6.1531 2.00000 143 -6.1492 2.00000 144 -6.1412 2.00000 145 -5.9631 2.00000 146 -5.9219 2.00000 147 -5.8162 2.00000 148 -5.7927 2.00000 149 -5.7441 2.00000 150 -5.7224 2.00000 151 -5.7019 2.00000 152 -5.6481 2.00000 153 -5.2937 2.00000 154 -5.2801 2.00000 155 -4.9934 2.00000 156 -4.9899 2.00000 157 -4.9472 2.00000 158 -4.7580 2.00000 159 -4.7443 2.00000 160 -4.7151 2.00000 161 -4.6951 2.00000 162 -4.5139 2.00000 163 -4.4715 2.00000 164 -4.4053 2.00000 165 -4.3627 2.00000 166 -4.2677 2.00000 167 -4.1368 2.00000 168 -4.0283 2.00000 169 -3.9896 2.00000 170 -3.8927 2.00000 171 -3.6995 2.00000 172 -3.6523 2.00000 173 -3.5942 2.00000 174 -3.5316 2.00000 175 -3.5048 2.00000 176 -3.4598 2.00000 177 -3.4579 2.00000 178 -3.4423 2.00000 179 -3.3979 2.00000 180 -3.3672 2.00000 181 -3.2117 2.00000 182 -3.2004 2.00000 183 -3.1707 2.00000 184 -3.1651 2.00000 185 -3.1526 2.00000 186 -3.1172 2.00000 187 -3.0982 2.00000 188 -3.0939 2.00000 189 -3.0769 2.00000 190 -3.0663 2.00000 191 -3.0499 2.00000 192 -3.0149 2.00000 193 -3.0056 2.00000 194 -2.9183 2.00000 195 -2.9005 2.00000 196 -2.8657 2.00000 197 -2.8295 2.00000 198 -2.8112 2.00000 199 -2.7813 2.00000 200 -2.7464 2.00000 201 -2.7215 2.00000 202 -2.7143 2.00000 203 -2.6820 2.00000 204 -2.6697 2.00000 205 -2.6367 2.00000 206 -2.6129 2.00000 207 -2.5876 2.00000 208 -2.5742 2.00000 209 -2.4430 2.00000 210 -2.4419 2.00000 211 -2.4252 2.00000 212 -2.3807 2.00000 213 -2.3583 2.00000 214 -2.3358 2.00000 215 -2.2830 2.00000 216 -2.2816 2.00000 217 -2.2530 2.00000 218 -2.2025 2.00000 219 -2.1997 2.00000 220 -2.1720 2.00000 221 -2.1436 2.00000 222 -2.0975 2.00000 223 -2.0294 2.00000 224 -1.8847 2.00000 225 -1.8831 2.00000 226 -1.8793 2.00000 227 -1.8658 2.00000 228 -1.8478 2.00000 229 -1.7631 2.00000 230 -1.7104 2.00000 231 -1.6784 2.00000 232 -1.6761 2.00000 233 -1.6218 2.00000 234 -1.6212 2.00000 235 -1.5912 2.00000 236 -1.5800 2.00000 237 -1.4985 2.00000 238 -1.4692 2.00000 239 -1.4625 2.00000 240 -1.4579 2.00000 241 -1.3617 2.00000 242 -1.3615 2.00000 243 -1.3100 2.00000 244 -1.3046 2.00000 245 -1.1743 2.00000 246 -1.1718 2.00000 247 -1.1368 2.00000 248 -1.0664 2.00000 249 -1.0597 2.00000 250 -1.0480 2.00000 251 -1.0325 2.00000 252 -1.0290 2.00000 253 -1.0125 2.00000 254 -1.0031 2.00000 255 -0.9911 2.00000 256 -0.9841 2.00000 257 -0.9100 2.00000 258 -0.8917 2.00000 259 -0.8740 2.00000 260 -0.8390 2.00000 261 -0.8254 2.00000 262 -0.8206 2.00000 263 -0.8029 2.00000 264 -0.7921 2.00000 265 -0.7727 2.00000 266 -0.7643 2.00000 267 -0.7420 2.00000 268 -0.7268 2.00000 269 -0.7076 2.00000 270 -0.7040 2.00000 271 -0.6925 2.00000 272 -0.6529 2.00000 273 -0.6067 2.00000 274 -0.6004 2.00000 275 -0.5493 2.00000 276 -0.4886 2.00000 277 -0.4807 2.00000 278 -0.4572 2.00000 279 -0.4346 2.00000 280 -0.4325 2.00000 281 4.8784 0.00000 282 4.9428 0.00000 283 5.4148 0.00000 284 5.6379 0.00000 285 6.1059 0.00000 286 6.1812 0.00000 287 6.2512 0.00000 288 6.2816 0.00000 289 6.6993 0.00000 290 6.8386 0.00000 291 6.8898 0.00000 292 6.9242 0.00000 293 7.1197 0.00000 294 7.2182 0.00000 295 7.2287 0.00000 296 7.3442 0.00000 297 7.3678 0.00000 298 7.3927 0.00000 299 7.4633 0.00000 300 7.5152 0.00000 301 7.5400 0.00000 302 7.5811 0.00000 303 7.6167 0.00000 304 7.7754 0.00000 305 7.7841 0.00000 306 7.8110 0.00000 307 7.8554 0.00000 308 7.9014 0.00000 309 7.9393 0.00000 310 7.9533 0.00000 311 7.9925 0.00000 312 8.0544 0.00000 313 8.0577 0.00000 314 8.0965 0.00000 315 8.1115 0.00000 316 8.1597 0.00000 317 8.1847 0.00000 318 8.2226 0.00000 319 8.2306 0.00000 320 8.2555 0.00000 321 8.3060 0.00000 322 8.3630 0.00000 323 8.3664 0.00000 324 8.4380 0.00000 325 8.4614 0.00000 326 8.4959 0.00000 327 8.5011 0.00000 328 8.5123 0.00000 329 8.6307 0.00000 330 8.6313 0.00000 331 8.6402 0.00000 332 8.6810 0.00000 333 8.7114 0.00000 334 8.7850 0.00000 335 8.7937 0.00000 336 8.8587 0.00000 337 8.8692 0.00000 338 8.8946 0.00000 339 8.9442 0.00000 340 8.9704 0.00000 341 8.9827 0.00000 342 9.0277 0.00000 343 9.0789 0.00000 344 9.0820 0.00000 345 9.1277 0.00000 346 9.1283 0.00000 347 9.1526 0.00000 348 9.2469 0.00000 349 9.2710 0.00000 350 9.2891 0.00000 351 9.3110 0.00000 352 9.3265 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9615 2.00000 2 -27.9615 2.00000 3 -27.6899 2.00000 4 -27.6898 2.00000 5 -27.6057 2.00000 6 -27.6056 2.00000 7 -27.5990 2.00000 8 -27.5990 2.00000 9 -23.3866 2.00000 10 -23.3805 2.00000 11 -23.3247 2.00000 12 -23.3180 2.00000 13 -23.1832 2.00000 14 -23.1731 2.00000 15 -23.1205 2.00000 16 -23.1165 2.00000 17 -21.1495 2.00000 18 -21.1464 2.00000 19 -20.4606 2.00000 20 -20.4573 2.00000 21 -20.0935 2.00000 22 -20.0349 2.00000 23 -20.0220 2.00000 24 -19.9686 2.00000 25 -19.8598 2.00000 26 -19.8552 2.00000 27 -19.8379 2.00000 28 -19.8365 2.00000 29 -19.7535 2.00000 30 -19.7520 2.00000 31 -19.7182 2.00000 32 -19.7159 2.00000 33 -19.6473 2.00000 34 -19.6460 2.00000 35 -19.4720 2.00000 36 -19.3780 2.00000 37 -19.3761 2.00000 38 -19.3003 2.00000 39 -19.1794 2.00000 40 -19.1698 2.00000 41 -19.1681 2.00000 42 -19.1673 2.00000 43 -19.1275 2.00000 44 -19.1147 2.00000 45 -19.1132 2.00000 46 -19.0803 2.00000 47 -19.0781 2.00000 48 -19.0154 2.00000 49 -19.0132 2.00000 50 -19.0031 2.00000 51 -18.9883 2.00000 52 -18.9613 2.00000 53 -18.9498 2.00000 54 -18.9257 2.00000 55 -18.9182 2.00000 56 -18.9048 2.00000 57 -18.8959 2.00000 58 -18.8927 2.00000 59 -18.6952 2.00000 60 -18.6929 2.00000 61 -18.6497 2.00000 62 -18.6481 2.00000 63 -13.4523 2.00000 64 -13.4506 2.00000 65 -13.1537 2.00000 66 -13.1529 2.00000 67 -12.9573 2.00000 68 -12.9564 2.00000 69 -12.8252 2.00000 70 -12.8220 2.00000 71 -11.4888 2.00000 72 -11.4885 2.00000 73 -11.4615 2.00000 74 -11.4578 2.00000 75 -11.4430 2.00000 76 -11.4429 2.00000 77 -11.2262 2.00000 78 -11.2226 2.00000 79 -11.2110 2.00000 80 -11.2063 2.00000 81 -11.2051 2.00000 82 -11.1896 2.00000 83 -11.1885 2.00000 84 -11.1794 2.00000 85 -11.1513 2.00000 86 -11.1501 2.00000 87 -11.1172 2.00000 88 -11.1130 2.00000 89 -11.1100 2.00000 90 -11.1054 2.00000 91 -11.1030 2.00000 92 -11.0992 2.00000 93 -11.0822 2.00000 94 -11.0811 2.00000 95 -9.3320 2.00000 96 -9.1115 2.00000 97 -9.1040 2.00000 98 -9.0824 2.00000 99 -9.0794 2.00000 100 -9.0362 2.00000 101 -8.9655 2.00000 102 -8.8620 2.00000 103 -8.8316 2.00000 104 -8.7056 2.00000 105 -8.3995 2.00000 106 -8.3919 2.00000 107 -8.0584 2.00000 108 -8.0364 2.00000 109 -7.9167 2.00000 110 -7.9072 2.00000 111 -7.8949 2.00000 112 -7.8278 2.00000 113 -7.7342 2.00000 114 -7.6663 2.00000 115 -7.6256 2.00000 116 -7.5378 2.00000 117 -7.5377 2.00000 118 -7.5261 2.00000 119 -7.4876 2.00000 120 -7.4659 2.00000 121 -7.3848 2.00000 122 -7.3799 2.00000 123 -7.3269 2.00000 124 -7.2084 2.00000 125 -7.0461 2.00000 126 -7.0002 2.00000 127 -6.8691 2.00000 128 -6.7958 2.00000 129 -6.7172 2.00000 130 -6.7088 2.00000 131 -6.6398 2.00000 132 -6.5925 2.00000 133 -6.5455 2.00000 134 -6.5184 2.00000 135 -6.5011 2.00000 136 -6.4173 2.00000 137 -6.3166 2.00000 138 -6.3054 2.00000 139 -6.3018 2.00000 140 -6.2976 2.00000 141 -6.2304 2.00000 142 -6.1831 2.00000 143 -6.1512 2.00000 144 -6.1169 2.00000 145 -5.9827 2.00000 146 -5.8979 2.00000 147 -5.8108 2.00000 148 -5.7961 2.00000 149 -5.7323 2.00000 150 -5.7265 2.00000 151 -5.7105 2.00000 152 -5.6491 2.00000 153 -5.3327 2.00000 154 -5.2403 2.00000 155 -5.0191 2.00000 156 -4.9713 2.00000 157 -4.9339 2.00000 158 -4.8190 2.00000 159 -4.7107 2.00000 160 -4.7019 2.00000 161 -4.6795 2.00000 162 -4.5139 2.00000 163 -4.4739 2.00000 164 -4.4127 2.00000 165 -4.3944 2.00000 166 -4.2543 2.00000 167 -4.1532 2.00000 168 -4.0170 2.00000 169 -3.9808 2.00000 170 -3.8587 2.00000 171 -3.7548 2.00000 172 -3.6564 2.00000 173 -3.5682 2.00000 174 -3.5477 2.00000 175 -3.5092 2.00000 176 -3.4592 2.00000 177 -3.4505 2.00000 178 -3.4384 2.00000 179 -3.4133 2.00000 180 -3.3630 2.00000 181 -3.1921 2.00000 182 -3.1692 2.00000 183 -3.1613 2.00000 184 -3.1571 2.00000 185 -3.1234 2.00000 186 -3.1183 2.00000 187 -3.1137 2.00000 188 -3.0842 2.00000 189 -3.0814 2.00000 190 -3.0535 2.00000 191 -3.0331 2.00000 192 -3.0182 2.00000 193 -3.0035 2.00000 194 -2.9934 2.00000 195 -2.9341 2.00000 196 -2.8550 2.00000 197 -2.8374 2.00000 198 -2.7757 2.00000 199 -2.7650 2.00000 200 -2.7534 2.00000 201 -2.7214 2.00000 202 -2.7127 2.00000 203 -2.6696 2.00000 204 -2.6559 2.00000 205 -2.6536 2.00000 206 -2.6169 2.00000 207 -2.6030 2.00000 208 -2.5520 2.00000 209 -2.4588 2.00000 210 -2.4374 2.00000 211 -2.4306 2.00000 212 -2.4157 2.00000 213 -2.3426 2.00000 214 -2.3377 2.00000 215 -2.3289 2.00000 216 -2.2536 2.00000 217 -2.2390 2.00000 218 -2.2023 2.00000 219 -2.1988 2.00000 220 -2.1595 2.00000 221 -2.1567 2.00000 222 -2.0894 2.00000 223 -2.0301 2.00000 224 -1.8970 2.00000 225 -1.8798 2.00000 226 -1.8796 2.00000 227 -1.8748 2.00000 228 -1.8451 2.00000 229 -1.7648 2.00000 230 -1.6924 2.00000 231 -1.6755 2.00000 232 -1.6670 2.00000 233 -1.6202 2.00000 234 -1.6183 2.00000 235 -1.6147 2.00000 236 -1.5573 2.00000 237 -1.5209 2.00000 238 -1.4730 2.00000 239 -1.4636 2.00000 240 -1.4499 2.00000 241 -1.3768 2.00000 242 -1.3459 2.00000 243 -1.3244 2.00000 244 -1.3126 2.00000 245 -1.1828 2.00000 246 -1.1718 2.00000 247 -1.0903 2.00000 248 -1.0814 2.00000 249 -1.0527 2.00000 250 -1.0446 2.00000 251 -1.0441 2.00000 252 -1.0411 2.00000 253 -1.0184 2.00000 254 -1.0182 2.00000 255 -0.9967 2.00000 256 -0.9626 2.00000 257 -0.8811 2.00000 258 -0.8764 2.00000 259 -0.8742 2.00000 260 -0.8620 2.00000 261 -0.8344 2.00000 262 -0.8026 2.00000 263 -0.7884 2.00000 264 -0.7883 2.00000 265 -0.7795 2.00000 266 -0.7676 2.00000 267 -0.7594 2.00000 268 -0.7432 2.00000 269 -0.7014 2.00000 270 -0.7005 2.00000 271 -0.6769 2.00000 272 -0.6611 2.00000 273 -0.6037 2.00000 274 -0.6020 2.00000 275 -0.5509 2.00000 276 -0.5084 2.00000 277 -0.4992 2.00000 278 -0.4486 2.00000 279 -0.4393 2.00000 280 -0.4060 2.00000 281 4.9236 0.00000 282 4.9710 0.00000 283 5.5232 0.00000 284 5.7136 0.00000 285 5.7181 0.00000 286 5.9400 0.00000 287 6.4402 0.00000 288 6.4624 0.00000 289 6.6349 0.00000 290 6.6670 0.00000 291 6.9705 0.00000 292 7.0639 0.00000 293 7.1649 0.00000 294 7.1902 0.00000 295 7.2059 0.00000 296 7.2402 0.00000 297 7.3975 0.00000 298 7.4154 0.00000 299 7.4492 0.00000 300 7.5026 0.00000 301 7.6149 0.00000 302 7.6973 0.00000 303 7.7322 0.00000 304 7.7757 0.00000 305 7.8125 0.00000 306 7.8239 0.00000 307 7.8673 0.00000 308 7.9209 0.00000 309 7.9276 0.00000 310 7.9364 0.00000 311 7.9862 0.00000 312 8.0685 0.00000 313 8.0747 0.00000 314 8.0882 0.00000 315 8.1074 0.00000 316 8.1178 0.00000 317 8.1592 0.00000 318 8.2258 0.00000 319 8.2281 0.00000 320 8.2427 0.00000 321 8.2603 0.00000 322 8.3076 0.00000 323 8.3562 0.00000 324 8.3656 0.00000 325 8.4317 0.00000 326 8.4715 0.00000 327 8.5903 0.00000 328 8.6314 0.00000 329 8.6358 0.00000 330 8.6698 0.00000 331 8.6822 0.00000 332 8.6846 0.00000 333 8.6895 0.00000 334 8.7236 0.00000 335 8.7544 0.00000 336 8.7908 0.00000 337 8.7911 0.00000 338 8.8591 0.00000 339 8.8771 0.00000 340 8.8935 0.00000 341 8.9823 0.00000 342 9.0915 0.00000 343 9.0991 0.00000 344 9.1561 0.00000 345 9.1959 0.00000 346 9.2030 0.00000 347 9.2150 0.00000 348 9.2223 0.00000 349 9.2492 0.00000 350 9.2503 0.00000 351 9.2640 0.00000 352 9.2957 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.156 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.156 -2.164 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.719 0.000 -0.000 -16.473 0.000 -0.000 -0.000 -0.001 0.000 -16.722 0.001 0.000 -16.477 0.001 -0.002 -0.003 -0.000 0.001 -16.721 -0.000 0.001 -16.475 0.000 0.000 -16.473 0.000 -0.000 -16.224 0.000 -0.000 -0.000 -0.001 0.000 -16.477 0.001 0.000 -16.227 0.001 -0.002 -0.003 -0.000 0.001 -16.475 -0.000 0.001 -16.226 -0.000 -0.000 -0.003 -0.000 0.000 -0.003 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.001 -0.000 0.000 0.000 -0.003 0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.009 -0.052 0.000 0.010 0.053 0.000 0.000 0.001 -0.001 0.001 -0.006 0.221 0.000 0.071 0.102 0.000 -0.064 -0.072 0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 3.389 0.000 0.000 -1.357 0.000 0.000 0.045 0.008 0.000 -0.000 0.000 -0.009 0.071 0.000 3.229 -0.022 0.000 -1.238 0.030 0.000 0.000 0.034 -0.005 -0.011 -0.052 0.102 0.000 -0.022 3.305 0.000 0.030 -1.294 0.000 0.000 -0.031 -0.020 0.010 0.000 0.000 -1.357 0.000 0.000 1.336 0.000 0.000 -0.034 -0.008 0.000 0.000 0.000 0.010 -0.064 0.000 -1.238 0.030 0.000 1.256 -0.038 0.000 0.000 -0.029 0.009 0.010 0.053 -0.072 0.000 0.030 -1.294 0.000 -0.038 1.294 0.000 0.000 0.024 0.017 -0.005 0.000 0.000 0.045 0.000 0.000 -0.034 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.034 -0.031 0.000 -0.029 0.024 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.001 -0.000 -0.005 -0.020 0.000 0.009 0.017 0.000 0.000 0.002 0.003 -0.001 0.001 -0.000 0.000 -0.011 0.010 0.000 0.010 -0.005 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2953022 Edisp (eV): -12.15827 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1143.95766 1143.95766 1143.95766 Ewald -5105.46710 -7809.37871 -7945.56158 -0.00000 0.00000 177.72757 Hartree 5851.70099 4044.21239 4267.11102 -0.00003 0.00001 171.51855 E(xc) -2508.99086 -2514.04131 -2515.43896 0.00016 0.00001 0.52346 Local -8917.18020 -4636.23667 -4781.66612 0.00189 0.00003 -357.69964 n-local -690.89924 -696.42699 -699.30073 -0.01237 -0.00072 -1.42837 augment 151.78788 166.47419 168.93369 -0.00267 -0.00019 1.25775 Kinetic 10086.81580 10322.27717 10377.79576 0.06164 0.00659 7.48929 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.19808 -13.53190 -14.16753 -0.00000 0.00000 -0.00585 ------------------------------------------------------------------------------------- Total -1.47316 7.30582 1.66322 0.00000 0.00000 -0.61726 in kB -1.56367 7.75469 1.76541 0.00000 0.00000 -0.65518 external pressure = 2.65 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1509.44 direct lattice vectors reciprocal lattice vectors 19.564934307 0.000000000 0.092066507 0.051092507 -0.061129583 0.004110737 9.782467153 8.179345786 0.046033254 0.000000000 0.122259167 0.000000000 -0.758606102 0.000000000 9.428743911 -0.000498890 0.000000000 0.106018527 length of vectors 19.565150924 12.751489331 9.459212175 0.079775738 0.122259167 0.106019701 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.140E+03 -.558E-06 0.518E+02 0.139E+03 0.177E-10 -.521E+02 0.128E+01 0.000E+00 0.301E+00 -.120E-01 0.477E-06 -.189E-02 0.140E+03 0.558E-06 -.518E+02 -.139E+03 -.197E-10 0.521E+02 -.128E+01 0.000E+00 -.301E+00 0.120E-01 -.477E-06 0.189E-02 -.149E+03 -.107E-05 0.582E+02 0.148E+03 0.120E-10 -.582E+02 0.100E+01 0.000E+00 -.557E-01 0.162E-01 -.118E-06 0.295E-02 0.149E+03 0.107E-05 -.582E+02 -.148E+03 -.114E-10 0.582E+02 -.100E+01 0.000E+00 0.557E-01 -.162E-01 0.118E-06 -.295E-02 -.364E+02 -.877E+02 -.614E+02 0.358E+02 0.867E+02 0.619E+02 0.463E+00 0.950E+00 -.325E+00 -.295E-02 0.732E-02 0.744E-03 0.364E+02 -.877E+02 0.614E+02 -.358E+02 0.867E+02 -.619E+02 -.463E+00 0.950E+00 0.325E+00 0.295E-02 0.732E-02 -.743E-03 0.364E+02 0.877E+02 0.614E+02 -.358E+02 -.867E+02 -.619E+02 -.463E+00 -.950E+00 0.325E+00 0.295E-02 -.732E-02 -.744E-03 -.364E+02 0.877E+02 -.614E+02 0.358E+02 -.867E+02 0.619E+02 0.463E+00 -.950E+00 -.325E+00 -.295E-02 -.732E-02 0.743E-03 -.696E-13 0.123E-13 -.278E-11 0.916E-12 0.783E-12 -.212E-12 -.258E-25 0.000E+00 0.000E+00 0.240E-12 0.354E-12 0.246E-12 0.700E-13 0.135E-13 -.942E-15 0.451E-12 -.642E-13 0.305E-13 -.165E-23 0.000E+00 -.331E-23 -.187E-14 -.369E-12 -.473E-13 -.546E-13 -.366E-13 -.296E-13 -.337E-12 -.219E-12 -.174E-12 -.258E-24 0.000E+00 0.000E+00 0.361E-12 0.385E-12 0.326E-12 -.813E-12 -.158E-12 0.218E-11 0.347E-11 0.850E-11 -.896E-12 0.685E-24 0.000E+00 0.000E+00 -.189E-12 -.385E-12 -.373E-14 -.744E-01 0.248E+01 -.348E+01 -.864E-01 -.205E+01 0.304E+01 0.165E+00 -.243E+00 0.360E+00 0.105E-03 0.426E-02 -.621E-03 0.744E-01 0.248E+01 0.348E+01 0.864E-01 -.205E+01 -.304E+01 -.165E+00 -.243E+00 -.360E+00 -.105E-03 0.426E-02 0.621E-03 0.744E-01 -.248E+01 0.348E+01 0.864E-01 0.205E+01 -.304E+01 -.165E+00 0.243E+00 -.360E+00 -.105E-03 -.426E-02 0.621E-03 -.744E-01 -.248E+01 -.348E+01 -.864E-01 0.205E+01 0.304E+01 0.165E+00 0.243E+00 0.360E+00 0.105E-03 -.426E-02 -.621E-03 -.521E+02 -.536E+01 -.164E+01 0.507E+02 0.390E+01 0.859E+00 0.176E+01 0.181E+01 0.661E+00 0.512E-03 0.104E-01 0.765E-03 0.521E+02 -.536E+01 0.164E+01 -.507E+02 0.390E+01 -.859E+00 -.176E+01 0.181E+01 -.661E+00 -.513E-03 0.104E-01 -.765E-03 0.521E+02 0.536E+01 0.164E+01 -.507E+02 -.390E+01 -.859E+00 -.176E+01 -.181E+01 -.661E+00 -.512E-03 -.104E-01 -.765E-03 -.521E+02 0.536E+01 -.164E+01 0.507E+02 -.390E+01 0.859E+00 0.176E+01 -.181E+01 0.661E+00 0.513E-03 -.104E-01 0.765E-03 0.594E+02 0.390E+01 0.877E+01 -.614E+02 -.294E+01 -.743E+01 0.130E+01 -.501E+00 -.110E+01 -.484E-02 0.714E-02 -.102E-02 -.594E+02 0.390E+01 -.877E+01 0.614E+02 -.294E+01 0.743E+01 -.130E+01 -.501E+00 0.110E+01 0.484E-02 0.714E-02 0.102E-02 -.594E+02 -.390E+01 -.877E+01 0.614E+02 0.294E+01 0.743E+01 -.130E+01 0.501E+00 0.110E+01 0.484E-02 -.714E-02 0.102E-02 0.594E+02 -.390E+01 0.877E+01 -.614E+02 0.294E+01 -.743E+01 0.130E+01 0.501E+00 -.110E+01 -.484E-02 -.714E-02 -.102E-02 0.931E+01 0.260E-05 -.572E+02 -.959E+01 -.437E-11 0.575E+02 0.229E+00 0.000E+00 -.225E+00 0.110E-01 -.409E-06 -.563E-03 -.931E+01 -.260E-05 0.572E+02 0.959E+01 0.172E-11 -.575E+02 -.229E+00 0.000E+00 0.225E+00 -.110E-01 0.409E-06 0.563E-03 0.356E+01 0.272E-05 0.801E+02 -.353E+01 -.113E-10 -.806E+02 -.143E+00 0.000E+00 0.423E+00 0.100E-01 -.192E-06 0.141E-02 -.356E+01 -.272E-05 -.801E+02 0.353E+01 0.954E-11 0.806E+02 0.143E+00 0.000E+00 -.423E+00 -.100E-01 0.192E-06 -.141E-02 0.915E+01 -.799E+02 0.295E+02 -.924E+01 0.800E+02 -.299E+02 0.154E+00 -.387E-01 0.385E+00 -.606E-02 0.453E-02 -.186E-02 -.915E+01 -.799E+02 -.295E+02 0.924E+01 0.800E+02 0.299E+02 -.154E+00 -.387E-01 -.385E+00 0.606E-02 0.453E-02 0.186E-02 -.915E+01 0.799E+02 -.295E+02 0.924E+01 -.800E+02 0.299E+02 -.154E+00 0.387E-01 -.385E+00 0.606E-02 -.453E-02 0.186E-02 0.915E+01 0.799E+02 0.295E+02 -.924E+01 -.800E+02 -.299E+02 0.154E+00 0.387E-01 0.385E+00 -.606E-02 -.453E-02 -.186E-02 0.135E+02 -.189E+03 0.122E+03 -.239E+02 0.223E+03 -.145E+03 0.104E+02 -.341E+02 0.229E+02 0.146E-02 0.117E-01 0.111E-02 -.135E+02 -.189E+03 -.122E+03 0.239E+02 0.223E+03 0.145E+03 -.104E+02 -.341E+02 -.229E+02 -.146E-02 0.117E-01 -.111E-02 -.135E+02 0.189E+03 -.122E+03 0.239E+02 -.223E+03 0.145E+03 -.104E+02 0.341E+02 -.229E+02 -.146E-02 -.117E-01 -.111E-02 0.135E+02 0.189E+03 0.122E+03 -.239E+02 -.223E+03 -.145E+03 0.104E+02 0.341E+02 0.229E+02 0.146E-02 -.117E-01 0.111E-02 0.112E+02 0.196E+03 0.131E+03 -.208E+02 -.230E+03 -.158E+03 0.934E+01 0.338E+02 0.262E+02 0.204E-02 0.118E-01 -.929E-03 -.112E+02 0.196E+03 -.131E+03 0.208E+02 -.230E+03 0.158E+03 -.934E+01 0.338E+02 -.262E+02 -.204E-02 0.118E-01 0.929E-03 -.112E+02 -.196E+03 -.131E+03 0.208E+02 0.230E+03 0.158E+03 -.934E+01 -.338E+02 -.262E+02 -.204E-02 -.118E-01 0.929E-03 0.112E+02 -.196E+03 0.131E+03 -.208E+02 0.230E+03 -.158E+03 0.934E+01 -.338E+02 0.262E+02 0.204E-02 -.118E-01 -.929E-03 0.327E+02 0.281E+02 -.217E+03 -.452E+02 -.338E+02 0.257E+03 0.125E+02 0.567E+01 -.396E+02 -.238E-03 0.113E-01 0.228E-02 -.327E+02 0.281E+02 0.217E+03 0.452E+02 -.338E+02 -.257E+03 -.125E+02 0.567E+01 0.396E+02 0.238E-03 0.113E-01 -.228E-02 -.327E+02 -.281E+02 0.217E+03 0.452E+02 0.338E+02 -.257E+03 -.125E+02 -.567E+01 0.396E+02 0.238E-03 -.113E-01 -.228E-02 0.327E+02 -.281E+02 -.217E+03 -.452E+02 0.338E+02 0.257E+03 0.125E+02 -.567E+01 -.396E+02 -.238E-03 -.113E-01 0.228E-02 -.226E+01 -.210E+03 0.873E+02 -.595E+01 0.246E+03 -.102E+03 0.831E+01 -.361E+02 0.150E+02 -.245E-02 0.779E-02 -.123E-02 0.226E+01 -.210E+03 -.873E+02 0.595E+01 0.246E+03 0.102E+03 -.831E+01 -.361E+02 -.150E+02 0.245E-02 0.779E-02 0.123E-02 0.226E+01 0.210E+03 -.873E+02 0.595E+01 -.246E+03 0.102E+03 -.831E+01 0.361E+02 -.150E+02 0.245E-02 -.779E-02 0.123E-02 -.226E+01 0.210E+03 0.873E+02 -.595E+01 -.246E+03 -.102E+03 0.831E+01 0.361E+02 0.150E+02 -.245E-02 -.779E-02 -.123E-02 0.101E+02 0.205E+03 0.103E+03 -.204E+02 -.241E+03 -.120E+03 0.100E+02 0.345E+02 0.170E+02 0.519E-02 0.423E-02 0.159E-02 -.101E+02 0.205E+03 -.103E+03 0.204E+02 -.241E+03 0.120E+03 -.100E+02 0.345E+02 -.170E+02 -.519E-02 0.423E-02 -.159E-02 -.101E+02 -.205E+03 -.103E+03 0.204E+02 0.241E+03 0.120E+03 -.100E+02 -.345E+02 -.170E+02 -.519E-02 -.423E-02 -.159E-02 0.101E+02 -.205E+03 0.103E+03 -.204E+02 0.241E+03 -.120E+03 0.100E+02 -.345E+02 0.170E+02 0.519E-02 -.423E-02 0.159E-02 0.209E+02 -.173E+02 -.220E+03 -.327E+02 0.221E+02 0.257E+03 0.117E+02 -.482E+01 -.372E+02 0.396E-02 0.904E-02 -.457E-03 -.209E+02 -.173E+02 0.220E+03 0.327E+02 0.221E+02 -.257E+03 -.117E+02 -.482E+01 0.372E+02 -.396E-02 0.904E-02 0.456E-03 -.209E+02 0.173E+02 0.220E+03 0.327E+02 -.221E+02 -.257E+03 -.117E+02 0.482E+01 0.372E+02 -.396E-02 -.904E-02 0.457E-03 0.209E+02 0.173E+02 -.220E+03 -.327E+02 -.221E+02 0.257E+03 0.117E+02 0.482E+01 -.372E+02 0.396E-02 -.904E-02 -.456E-03 -.245E+03 -.485E+02 -.876E+01 0.284E+03 0.548E+02 0.118E+02 -.397E+02 -.630E+01 -.295E+01 -.123E-02 0.505E-02 -.245E-04 0.245E+03 -.485E+02 0.876E+01 -.284E+03 0.548E+02 -.118E+02 0.397E+02 -.630E+01 0.295E+01 0.123E-02 0.505E-02 0.244E-04 0.245E+03 0.485E+02 0.876E+01 -.284E+03 -.548E+02 -.118E+02 0.397E+02 0.630E+01 0.295E+01 0.123E-02 -.505E-02 0.245E-04 -.245E+03 0.485E+02 -.876E+01 0.284E+03 -.548E+02 0.118E+02 -.397E+02 0.630E+01 -.295E+01 -.123E-02 -.505E-02 -.244E-04 -.277E+03 0.185E+02 -.201E+01 0.323E+03 -.190E+02 0.316E+01 -.463E+02 0.370E+00 -.111E+01 0.685E-02 0.339E-02 0.528E-03 0.277E+03 0.185E+02 0.201E+01 -.323E+03 -.190E+02 -.316E+01 0.463E+02 0.370E+00 0.111E+01 -.685E-02 0.339E-02 -.528E-03 0.277E+03 -.185E+02 0.201E+01 -.323E+03 0.190E+02 -.316E+01 0.463E+02 -.370E+00 0.111E+01 -.685E-02 -.339E-02 -.528E-03 -.277E+03 -.185E+02 -.201E+01 0.323E+03 0.190E+02 0.316E+01 -.463E+02 -.370E+00 -.111E+01 0.685E-02 -.339E-02 0.528E-03 -.139E+02 0.135E-05 -.103E+03 0.187E+00 -.971E-11 0.666E+02 0.133E+02 0.000E+00 0.362E+02 0.357E-02 -.952E-07 -.150E-02 0.139E+02 -.135E-05 0.103E+03 -.187E+00 0.906E-11 -.666E+02 -.133E+02 0.000E+00 -.362E+02 -.357E-02 0.952E-07 0.150E-02 0.226E+02 -.375E-06 -.827E+02 -.262E+02 0.378E-11 0.482E+02 0.327E+01 0.000E+00 0.351E+02 -.668E-03 0.397E-06 0.418E-02 -.226E+02 0.375E-06 0.827E+02 0.262E+02 -.119E-11 -.482E+02 -.327E+01 0.000E+00 -.351E+02 0.668E-03 -.397E-06 -.418E-02 0.253E+02 0.562E+02 0.356E+01 -.293E+02 -.225E+02 -.121E+02 0.409E+01 -.337E+02 0.864E+01 0.604E-02 0.226E-02 0.137E-02 -.253E+02 0.562E+02 -.356E+01 0.293E+02 -.225E+02 0.121E+02 -.409E+01 -.337E+02 -.864E+01 -.604E-02 0.226E-02 -.137E-02 -.253E+02 -.562E+02 -.356E+01 0.293E+02 0.225E+02 0.121E+02 -.409E+01 0.337E+02 -.864E+01 -.604E-02 -.226E-02 -.137E-02 0.253E+02 -.562E+02 0.356E+01 -.293E+02 0.225E+02 -.121E+02 0.409E+01 0.337E+02 0.864E+01 0.604E-02 -.226E-02 0.137E-02 -.929E+01 -.921E+02 0.104E+03 -.874E+01 0.665E+02 -.129E+03 0.176E+02 0.259E+02 0.258E+02 -.755E-03 0.125E-01 -.266E-02 0.929E+01 -.921E+02 -.104E+03 0.874E+01 0.665E+02 0.129E+03 -.176E+02 0.259E+02 -.258E+02 0.755E-03 0.125E-01 0.266E-02 0.929E+01 0.921E+02 -.104E+03 0.874E+01 -.665E+02 0.129E+03 -.176E+02 -.259E+02 -.258E+02 0.755E-03 -.125E-01 0.266E-02 -.929E+01 0.921E+02 0.104E+03 -.874E+01 -.665E+02 -.129E+03 0.176E+02 -.259E+02 0.258E+02 -.755E-03 -.125E-01 -.266E-02 -.247E+02 0.705E+02 0.115E+03 0.178E+02 -.362E+02 -.137E+03 0.639E+01 -.337E+02 0.220E+02 0.145E-02 0.705E-02 0.158E-02 0.247E+02 0.705E+02 -.115E+03 -.178E+02 -.362E+02 0.137E+03 -.639E+01 -.337E+02 -.220E+02 -.145E-02 0.705E-02 -.158E-02 0.247E+02 -.705E+02 -.115E+03 -.178E+02 0.362E+02 0.137E+03 -.639E+01 0.337E+02 -.220E+02 -.145E-02 -.705E-02 -.158E-02 -.247E+02 -.705E+02 0.115E+03 0.178E+02 0.362E+02 -.137E+03 0.639E+01 0.337E+02 0.220E+02 0.145E-02 -.705E-02 0.158E-02 -.181E+02 0.433E+02 -.358E+02 0.397E+02 -.220E+02 0.500E+02 -.217E+02 -.212E+02 -.141E+02 0.497E-02 0.288E-02 -.689E-04 0.181E+02 0.433E+02 0.358E+02 -.397E+02 -.220E+02 -.500E+02 0.217E+02 -.212E+02 0.141E+02 -.497E-02 0.288E-02 0.686E-04 0.181E+02 -.433E+02 0.358E+02 -.397E+02 0.220E+02 -.500E+02 0.217E+02 0.212E+02 0.141E+02 -.497E-02 -.288E-02 0.689E-04 -.181E+02 -.433E+02 -.358E+02 0.397E+02 0.220E+02 0.500E+02 -.217E+02 0.212E+02 -.141E+02 0.497E-02 -.288E-02 -.686E-04 0.711E+01 -.306E-05 -.537E+02 -.346E+02 0.130E-11 0.328E+02 0.277E+02 0.000E+00 0.210E+02 -.864E-02 0.438E-06 0.101E-02 -.711E+01 0.306E-05 0.537E+02 0.346E+02 0.226E-12 -.328E+02 -.277E+02 0.000E+00 -.210E+02 0.864E-02 -.438E-06 -.101E-02 -.772E+02 -.143E-06 -.385E+02 0.859E+02 -.125E-11 0.402E+02 -.812E+01 0.000E+00 -.158E+01 0.152E-02 0.654E-08 -.359E-04 0.772E+02 0.143E-06 0.385E+02 -.859E+02 0.741E-12 -.402E+02 0.812E+01 0.000E+00 0.158E+01 -.152E-02 -.654E-08 0.359E-04 0.335E+02 -.379E-06 -.885E+02 -.378E+02 -.191E-11 0.960E+02 0.427E+01 -.339E-20 -.727E+01 0.292E-03 -.556E-07 -.161E-03 -.335E+02 0.379E-06 0.885E+02 0.378E+02 0.175E-11 -.960E+02 -.427E+01 0.339E-20 0.727E+01 -.292E-03 0.556E-07 0.161E-03 -.459E+02 -.311E-05 -.323E+02 0.518E+02 0.500E-12 0.344E+02 -.597E+01 -.169E-20 -.218E+01 -.593E-03 0.762E-07 0.605E-03 0.459E+02 0.311E-05 0.323E+02 -.518E+02 -.111E-12 -.344E+02 0.597E+01 0.169E-20 0.218E+01 0.593E-03 -.762E-07 -.605E-03 0.512E+02 -.594E-06 -.819E+02 -.558E+02 0.233E-12 0.878E+02 0.485E+01 0.000E+00 -.632E+01 0.114E-03 0.284E-07 0.619E-03 -.512E+02 0.594E-06 0.819E+02 0.558E+02 0.156E-13 -.878E+02 -.485E+01 0.000E+00 0.632E+01 -.114E-03 -.284E-07 -.619E-03 -.388E+02 0.307E+02 -.454E+02 0.434E+02 -.329E+02 0.501E+02 -.469E+01 0.219E+01 -.481E+01 0.112E-02 -.974E-04 0.355E-03 0.388E+02 0.307E+02 0.454E+02 -.434E+02 -.329E+02 -.501E+02 0.469E+01 0.219E+01 0.481E+01 -.112E-02 -.974E-04 -.355E-03 0.388E+02 -.307E+02 0.454E+02 -.434E+02 0.329E+02 -.501E+02 0.469E+01 -.219E+01 0.481E+01 -.112E-02 0.974E-04 -.355E-03 -.388E+02 -.307E+02 -.454E+02 0.434E+02 0.329E+02 0.501E+02 -.469E+01 -.219E+01 -.481E+01 0.112E-02 0.974E-04 0.355E-03 0.440E+02 0.662E+02 0.209E+02 -.486E+02 -.723E+02 -.229E+02 0.459E+01 0.609E+01 0.194E+01 0.154E-02 0.708E-03 0.229E-03 -.440E+02 0.662E+02 -.209E+02 0.486E+02 -.723E+02 0.229E+02 -.459E+01 0.609E+01 -.194E+01 -.154E-02 0.708E-03 -.229E-03 -.440E+02 -.662E+02 -.209E+02 0.486E+02 0.723E+02 0.229E+02 -.459E+01 -.609E+01 -.194E+01 -.154E-02 -.708E-03 -.229E-03 0.440E+02 -.662E+02 0.209E+02 -.486E+02 0.723E+02 -.229E+02 0.459E+01 -.609E+01 0.194E+01 0.154E-02 -.708E-03 0.229E-03 -.708E+02 -.325E+02 0.155E+02 0.786E+02 0.339E+02 -.160E+02 -.759E+01 -.141E+01 0.532E+00 -.552E-03 0.180E-02 -.352E-03 0.708E+02 -.325E+02 -.155E+02 -.786E+02 0.339E+02 0.160E+02 0.759E+01 -.141E+01 -.532E+00 0.552E-03 0.180E-02 0.352E-03 0.708E+02 0.325E+02 -.155E+02 -.786E+02 -.339E+02 0.160E+02 0.759E+01 0.141E+01 -.532E+00 0.552E-03 -.180E-02 0.352E-03 -.708E+02 0.325E+02 0.155E+02 0.786E+02 -.339E+02 -.160E+02 -.759E+01 0.141E+01 0.532E+00 -.552E-03 -.180E-02 -.352E-03 0.223E+02 -.558E+02 -.178E+02 -.256E+02 0.609E+02 0.225E+02 0.344E+01 -.535E+01 -.476E+01 -.994E-04 0.185E-02 -.616E-03 -.223E+02 -.558E+02 0.178E+02 0.256E+02 0.609E+02 -.225E+02 -.344E+01 -.535E+01 0.476E+01 0.993E-04 0.185E-02 0.616E-03 -.223E+02 0.558E+02 0.178E+02 0.256E+02 -.609E+02 -.225E+02 -.344E+01 0.535E+01 0.476E+01 0.994E-04 -.185E-02 0.616E-03 0.223E+02 0.558E+02 -.178E+02 -.256E+02 -.609E+02 0.225E+02 0.344E+01 0.535E+01 -.476E+01 -.993E-04 -.185E-02 -.616E-03 -.694E+02 0.491E+02 0.189E+02 0.772E+02 -.537E+02 -.194E+02 -.733E+01 0.423E+01 0.490E+00 0.837E-03 0.795E-03 0.182E-03 0.694E+02 0.491E+02 -.189E+02 -.772E+02 -.537E+02 0.194E+02 0.733E+01 0.423E+01 -.490E+00 -.837E-03 0.795E-03 -.182E-03 0.694E+02 -.491E+02 -.189E+02 -.772E+02 0.537E+02 0.194E+02 0.733E+01 -.423E+01 -.490E+00 -.837E-03 -.795E-03 -.182E-03 -.694E+02 -.491E+02 0.189E+02 0.772E+02 0.537E+02 -.194E+02 -.733E+01 -.423E+01 0.490E+00 0.837E-03 -.795E-03 0.182E-03 0.454E+02 0.493E+02 -.922E+01 -.513E+02 -.541E+02 0.137E+02 0.572E+01 0.456E+01 -.416E+01 -.209E-03 0.839E-03 0.160E-03 -.454E+02 0.493E+02 0.922E+01 0.513E+02 -.541E+02 -.137E+02 -.572E+01 0.456E+01 0.416E+01 0.209E-03 0.839E-03 -.160E-03 -.454E+02 -.493E+02 0.922E+01 0.513E+02 0.541E+02 -.137E+02 -.572E+01 -.456E+01 0.416E+01 0.209E-03 -.839E-03 -.160E-03 0.454E+02 -.493E+02 -.922E+01 -.513E+02 0.541E+02 0.137E+02 0.572E+01 -.456E+01 -.416E+01 -.209E-03 -.839E-03 0.160E-03 -.243E+01 0.826E+02 -.119E+01 0.311E+01 -.905E+02 0.321E+00 -.669E+00 0.779E+01 0.883E+00 0.129E-02 0.149E-03 -.476E-04 0.243E+01 0.826E+02 0.119E+01 -.311E+01 -.905E+02 -.321E+00 0.669E+00 0.779E+01 -.883E+00 -.129E-02 0.149E-03 0.475E-04 0.243E+01 -.826E+02 0.119E+01 -.311E+01 0.905E+02 -.321E+00 0.669E+00 -.779E+01 -.883E+00 -.129E-02 -.149E-03 0.476E-04 -.243E+01 -.826E+02 -.119E+01 0.311E+01 0.905E+02 0.321E+00 -.669E+00 -.779E+01 0.883E+00 0.129E-02 -.149E-03 -.475E-04 0.450E+02 -.129E+02 0.204E+02 -.517E+02 0.150E+02 -.241E+02 0.673E+01 -.212E+01 0.370E+01 0.845E-03 0.105E-02 -.230E-04 -.450E+02 -.129E+02 -.204E+02 0.517E+02 0.150E+02 0.241E+02 -.673E+01 -.212E+01 -.370E+01 -.845E-03 0.105E-02 0.229E-04 -.450E+02 0.129E+02 -.204E+02 0.517E+02 -.150E+02 0.241E+02 -.673E+01 0.212E+01 -.370E+01 -.845E-03 -.105E-02 0.230E-04 0.450E+02 0.129E+02 0.204E+02 -.517E+02 -.150E+02 -.241E+02 0.673E+01 0.212E+01 0.370E+01 0.845E-03 -.105E-02 -.229E-04 -.617E+02 -.370E-05 0.182E+02 0.687E+02 0.170E-12 -.209E+02 -.700E+01 0.847E-21 0.266E+01 -.183E-02 0.765E-07 0.308E-03 0.617E+02 0.370E-05 -.182E+02 -.687E+02 -.118E-12 0.209E+02 0.700E+01 -.847E-21 -.266E+01 0.183E-02 -.765E-07 -.308E-03 0.554E+01 0.314E-06 -.800E+02 -.549E+01 0.456E-12 0.881E+02 -.226E-01 0.169E-20 -.809E+01 -.142E-02 0.302E-07 -.275E-03 -.554E+01 -.314E-06 0.800E+02 0.549E+01 0.403E-12 -.881E+02 0.226E-01 -.169E-20 0.809E+01 0.142E-02 -.302E-07 0.275E-03 ----------------------------------------------------------------------------------------------- -.883E-10 -.859E-10 -.245E-09 -.417E-13 -.235E-12 -.441E-12 0.151E-13 -.266E-14 -.160E-13 0.111E-11 -.507E-11 0.197E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25507 0.00000 4.02376 0.021459 0.000000 0.034185 5.55125 0.00000 5.49705 -0.021459 0.000000 -0.034185 3.08220 0.00000 8.86802 0.032769 0.000000 -0.037283 15.72413 0.00000 0.65279 -0.032769 0.000000 0.037283 22.73583 5.01676 8.06907 -0.037736 0.001303 0.036393 15.63544 5.01676 1.54380 0.037736 0.001303 -0.036393 5.85297 3.16259 1.49777 0.037736 -0.001303 -0.036393 12.95336 3.16259 8.02304 -0.037736 -0.001303 0.036393 9.40316 0.00000 4.76041 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.51193 4.08967 4.73739 0.000000 0.000000 -0.000000 14.29440 4.08967 4.78342 0.000000 0.000000 -0.000000 19.36837 4.05316 2.42941 0.009225 0.211408 -0.095178 19.00289 4.05316 7.18346 -0.009225 0.211408 0.095178 9.22042 4.12619 7.13743 -0.009225 -0.211408 0.095178 9.58590 4.12619 2.38338 0.009225 -0.211408 -0.095178 21.07460 5.42763 4.97969 0.294188 0.359197 -0.126759 17.29666 5.42763 4.63319 -0.294188 0.359197 0.126759 7.51419 2.75172 4.58715 -0.294188 -0.359197 0.126759 11.29214 2.75172 4.93366 0.294188 -0.359197 -0.126759 16.87594 2.72553 9.37303 -0.620688 0.464120 0.237468 21.49532 2.72553 0.23985 0.620688 0.464120 -0.237468 11.71285 5.45381 0.19382 0.620688 -0.464120 -0.237468 7.09347 5.45381 9.32700 -0.620688 -0.464120 0.237468 3.92556 0.00000 2.60939 -0.035166 0.000000 0.025219 14.88077 0.00000 6.91142 0.035166 0.000000 -0.025219 2.21198 0.00000 5.85099 -0.101139 0.000000 -0.066261 16.59435 0.00000 3.66982 0.101139 0.000000 0.066261 22.94045 6.39103 1.40023 0.033741 0.031130 0.016497 15.43081 6.39103 8.21265 -0.033741 0.031130 -0.016497 5.64835 1.78832 8.16662 -0.033741 -0.031130 -0.016497 13.15798 1.78832 1.35419 0.033741 -0.031130 0.016497 20.28477 3.78618 8.74770 -0.103921 0.158530 -0.139685 18.08650 3.78618 0.86518 0.103921 0.158530 0.139685 8.30403 4.39316 0.81915 0.103921 -0.158530 0.139685 10.50230 4.39316 8.70166 -0.103921 -0.158530 -0.139685 20.66558 4.41001 4.01586 -0.196495 -0.396871 -0.410160 17.70568 4.41001 5.59702 0.196495 -0.396871 0.410160 7.92322 3.76934 5.55098 0.196495 0.396871 0.410160 10.88311 3.76934 3.96983 -0.196495 0.396871 -0.410160 20.52397 5.13152 6.31616 -0.043199 0.005000 0.385562 17.84730 5.13152 3.29672 0.043199 0.005000 -0.385562 8.06483 3.04783 3.25068 0.043199 -0.005000 -0.385562 10.74150 3.04783 6.27013 -0.043199 -0.005000 0.385562 20.63788 6.78182 4.54418 0.026581 0.141624 -0.066817 17.73338 6.78182 5.06870 -0.026581 0.141624 0.066817 7.95091 1.39753 5.02266 -0.026581 -0.141624 0.066817 10.85541 1.39753 4.49815 0.026581 -0.141624 -0.066817 20.23999 1.41535 9.19030 -0.270114 -0.781289 -0.156979 18.13127 1.41535 0.42258 0.270114 -0.781289 0.156979 8.34880 6.76399 0.37655 0.270114 0.781289 0.156979 10.45752 6.76399 9.14426 -0.270114 0.781289 -0.156979 20.95696 2.99288 1.60344 -0.135803 0.002929 0.540039 17.41430 2.99288 8.00944 0.135803 0.002929 -0.540039 7.63184 5.18647 7.96340 0.135803 -0.002929 -0.540039 11.17449 5.18647 1.55741 -0.135803 -0.002929 0.540039 22.56937 5.47044 5.06736 -0.082267 0.036884 0.121392 15.80189 5.47044 4.54552 0.082267 0.036884 -0.121392 6.01943 2.70891 4.49949 0.082267 -0.036884 -0.121392 12.78690 2.70891 5.02132 -0.082267 -0.036884 0.121392 3.40810 2.70517 0.18277 -0.144546 -0.088416 0.063938 15.39823 2.70517 9.33804 0.144546 -0.088416 -0.063938 25.18070 5.47418 9.38408 0.144546 0.088416 -0.063938 13.19056 5.47418 0.22880 -0.144546 0.088416 0.063938 0.63891 0.00000 2.06839 -0.381400 0.000000 0.039480 18.16741 0.00000 7.45242 0.381400 0.000000 -0.039480 9.71543 0.00000 6.87592 -0.270186 0.000000 0.592955 9.09090 0.00000 2.64489 0.270186 0.000000 -0.592955 3.65164 2.82364 6.18438 0.054140 0.011541 0.028374 15.15469 2.82364 3.33643 -0.054140 0.011541 -0.028374 24.93715 5.35571 3.38246 -0.054140 -0.011541 -0.028374 13.43411 5.35571 6.23042 0.054140 -0.011541 0.028374 19.95598 5.80029 1.49888 -0.410989 0.232290 0.364955 18.41528 5.80029 8.11400 0.410989 0.232290 -0.364955 8.63281 2.37906 8.06797 0.410989 -0.232290 -0.364955 10.17351 2.37906 1.45284 -0.410989 -0.232290 0.364955 19.49704 2.26486 6.26555 -0.449046 0.601304 -0.111132 18.87423 2.26486 3.34733 0.449046 0.601304 0.111132 9.09176 5.91449 3.30130 0.449046 -0.601304 0.111132 9.71457 5.91449 6.21952 -0.449046 -0.601304 -0.111132 3.58818 3.05394 3.22722 -0.070327 0.085282 0.023893 15.21815 3.05394 6.29360 0.070327 0.085282 -0.023893 25.00062 5.12540 6.33963 0.070327 -0.085282 -0.023893 13.37064 5.12540 3.27325 -0.070327 -0.085282 0.023893 12.00197 0.00000 7.97352 0.240165 0.000000 0.126605 6.80435 0.00000 1.54729 -0.240165 0.000000 -0.126605 1.59350 0.00000 2.27903 0.554201 0.000000 0.059118 17.21282 0.00000 7.24178 -0.554201 0.000000 -0.059118 0.16114 0.00000 2.91541 -0.012716 0.000000 0.174585 18.64519 0.00000 6.60540 0.012716 0.000000 -0.174585 10.66706 0.00000 7.25924 -0.122334 0.000000 -0.067196 8.13927 0.00000 2.26157 0.122334 0.000000 0.067196 9.12460 0.00000 7.66534 0.265808 0.000000 -0.512593 9.68173 0.00000 1.85547 -0.265808 0.000000 0.512593 4.31347 2.48782 6.86547 -0.080427 0.012999 -0.070135 14.49286 2.48782 2.65534 0.080427 0.012999 0.070135 24.27532 5.69152 2.70138 0.080427 -0.012999 0.070135 14.09594 5.69152 6.91150 -0.080427 -0.012999 -0.070135 3.08905 2.04764 5.95144 0.069646 0.013216 0.011483 15.71728 2.04764 3.56937 -0.069646 0.013216 -0.011483 25.49975 6.13170 3.61540 -0.069646 -0.013216 -0.011483 12.87151 6.13170 5.99748 0.069646 -0.013216 0.011483 20.92256 6.00047 1.45425 0.235165 -0.067603 0.022217 17.44870 6.00047 8.15863 -0.235165 -0.067603 -0.022217 7.66623 2.17888 8.11259 -0.235165 0.067603 -0.022217 11.14009 2.17888 1.40822 0.235165 0.067603 0.022217 19.55751 6.48025 2.08913 0.131945 -0.282466 0.042949 18.81375 6.48025 7.52375 -0.131945 -0.282466 -0.042949 9.03129 1.69910 7.47772 -0.131945 0.282466 -0.042949 9.77504 1.69910 2.04309 0.131945 0.282466 0.042949 20.32669 1.76695 6.22875 0.516972 -0.336237 0.034431 18.04457 1.76695 3.38413 -0.516972 -0.336237 -0.034431 8.26210 6.41240 3.33809 -0.516972 0.336237 -0.034431 10.54423 6.41240 6.18272 0.516972 0.336237 0.034431 18.85927 1.71216 6.74486 -0.127749 -0.206832 0.337450 19.51199 1.71216 2.86802 0.127749 -0.206832 -0.337450 9.72952 6.46719 2.82198 0.127749 0.206832 -0.337450 9.07681 6.46719 6.69883 -0.127749 0.206832 0.337450 3.66237 2.07769 3.11020 0.042907 -0.074561 0.023306 15.14396 2.07769 6.41061 -0.042907 -0.074561 -0.023306 24.92643 6.10165 6.45664 -0.042907 0.074561 -0.023306 13.44484 6.10165 3.15624 0.042907 0.074561 0.023306 22.31658 3.30193 2.85657 0.004196 -0.025970 -0.011478 16.05469 3.30193 6.75631 -0.004196 -0.025970 0.011478 6.27222 4.87741 6.71028 -0.004196 0.025970 0.011478 12.53411 4.87741 2.81053 0.004196 0.025970 -0.011478 12.94035 0.00000 7.64340 -0.045906 0.000000 -0.044767 5.86598 0.00000 1.87741 0.045906 0.000000 0.044767 12.02703 0.00000 8.95639 0.025776 0.000000 -0.013065 6.77930 0.00000 0.56442 -0.025776 0.000000 0.013065 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.4548667472 eV energy without entropy= -687.4548667472 energy(sigma->0) = -687.45486675 d Force = 0.1994286E+00[ 0.278E-01, 0.371E+00] d Energy = 0.1682522E+00 0.312E-01 d Force = 0.1650171E+02[ 0.162E+02, 0.168E+02] d Ewald = 0.3405675E+02-0.176E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8586754E-01 (-0.5709954E+00) number of electron 560.0000035 magnetization augmentation part 35.2361722 magnetization free energy = -0.675382468630E+03 energy without entropy= -0.675382468630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.9450973E-02 (-0.1421830E-01) number of electron 560.0000035 magnetization augmentation part 35.2178646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0901 1.0901 free energy = -0.675391919603E+03 energy without entropy= -0.675391919603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1598578E-02 (-0.4210299E-03) number of electron 560.0000035 magnetization augmentation part 35.2085544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5404 1.0639 2.0169 free energy = -0.675390321025E+03 energy without entropy= -0.675390321025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3864703E-03 (-0.2091681E-03) number of electron 560.0000035 magnetization augmentation part 35.2104227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5057 2.4464 1.0354 1.0354 free energy = -0.675389934554E+03 energy without entropy= -0.675389934554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2277150E-04 (-0.3435905E-04) number of electron 560.0000035 magnetization augmentation part 35.2122729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4061 2.4818 1.1380 1.1380 0.8666 free energy = -0.675389911783E+03 energy without entropy= -0.675389911783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7944211E-05 (-0.7367031E-05) number of electron 560.0000035 magnetization augmentation part 35.2122729 magnetization free energy = -0.675389903839E+03 energy without entropy= -0.675389903839E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2543 2 -35.2543 3 -34.9584 4 -34.9584 5 -34.8840 6 -34.8840 7 -34.8840 8 -34.8840 9 -39.1549 10 -39.3656 11 -38.9256 12 -38.9256 13 -38.7526 14 -38.7526 15 -38.7526 16 -38.7526 17 -94.8672 18 -94.8672 19 -94.8672 20 -94.8672 21 -94.6402 22 -94.6402 23 -94.6402 24 -94.6402 25 -93.8390 26 -93.8390 27 -93.6128 28 -93.6128 29 -93.2269 30 -93.2269 31 -93.2269 32 -93.2269 33 -74.1537 34 -74.1537 35 -74.1537 36 -74.1537 37 -74.3480 38 -74.3480 39 -74.3480 40 -74.3480 41 -74.4381 42 -74.4381 43 -74.4381 44 -74.4381 45 -74.4504 46 -74.4504 47 -74.4504 48 -74.4504 49 -74.3649 50 -74.3649 51 -74.3649 52 -74.3649 53 -74.4036 54 -74.4036 55 -74.4036 56 -74.4036 57 -74.4482 58 -74.4482 59 -74.4482 60 -74.4482 61 -73.9492 62 -73.9492 63 -73.9492 64 -73.9492 65 -76.3237 66 -76.3237 67 -75.6026 68 -75.6026 69 -75.1462 70 -75.1462 71 -75.1462 72 -75.1462 73 -74.6440 74 -74.6440 75 -74.6440 76 -74.6440 77 -75.1839 78 -75.1839 79 -75.1839 80 -75.1839 81 -75.0840 82 -75.0840 83 -75.0840 84 -75.0840 85 -75.3912 86 -75.3912 87 -39.5775 88 -39.5775 89 -40.3494 90 -40.3494 91 -38.1743 92 -38.1743 93 -39.7838 94 -39.7838 95 -38.2504 96 -38.2504 97 -38.2504 98 -38.2504 99 -38.7548 100 -38.7548 101 -38.7548 102 -38.7548 103 -37.9988 104 -37.9988 105 -37.9988 106 -37.9988 107 -38.5641 108 -38.5641 109 -38.5641 110 -38.5641 111 -38.9130 112 -38.9129 113 -38.9130 114 -38.9129 115 -39.1687 116 -39.1687 117 -39.1687 118 -39.1687 119 -38.6166 120 -38.6166 121 -38.6166 122 -38.6166 123 -38.3538 124 -38.3539 125 -38.3538 126 -38.3539 127 -38.7668 128 -38.7668 129 -38.9321 130 -38.9321 E-fermi : -0.1379 XC(G=0): -8.5888 alpha+bet : -7.7996 Fermi energy: -0.1378544180 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9783 2.00000 2 -27.9783 2.00000 3 -27.6993 2.00000 4 -27.6992 2.00000 5 -27.6206 2.00000 6 -27.6205 2.00000 7 -27.6139 2.00000 8 -27.6139 2.00000 9 -23.3728 2.00000 10 -23.3631 2.00000 11 -23.3073 2.00000 12 -23.3043 2.00000 13 -23.1574 2.00000 14 -23.1499 2.00000 15 -23.0982 2.00000 16 -23.0923 2.00000 17 -21.0874 2.00000 18 -21.0765 2.00000 19 -20.4539 2.00000 20 -20.4404 2.00000 21 -20.0415 2.00000 22 -19.9922 2.00000 23 -19.9859 2.00000 24 -19.9380 2.00000 25 -19.8686 2.00000 26 -19.8649 2.00000 27 -19.8343 2.00000 28 -19.8316 2.00000 29 -19.7522 2.00000 30 -19.7488 2.00000 31 -19.7382 2.00000 32 -19.7379 2.00000 33 -19.6609 2.00000 34 -19.6569 2.00000 35 -19.4300 2.00000 36 -19.4004 2.00000 37 -19.3473 2.00000 38 -19.3168 2.00000 39 -19.1796 2.00000 40 -19.1444 2.00000 41 -19.1352 2.00000 42 -19.1293 2.00000 43 -19.1049 2.00000 44 -19.1024 2.00000 45 -19.0999 2.00000 46 -19.0779 2.00000 47 -19.0365 2.00000 48 -19.0126 2.00000 49 -18.9933 2.00000 50 -18.9674 2.00000 51 -18.9598 2.00000 52 -18.9589 2.00000 53 -18.9475 2.00000 54 -18.9247 2.00000 55 -18.9138 2.00000 56 -18.8859 2.00000 57 -18.8836 2.00000 58 -18.8787 2.00000 59 -18.7365 2.00000 60 -18.7323 2.00000 61 -18.6895 2.00000 62 -18.6882 2.00000 63 -13.4545 2.00000 64 -13.4536 2.00000 65 -13.1699 2.00000 66 -13.1696 2.00000 67 -12.9674 2.00000 68 -12.9649 2.00000 69 -12.8347 2.00000 70 -12.8341 2.00000 71 -11.5042 2.00000 72 -11.5040 2.00000 73 -11.4777 2.00000 74 -11.4751 2.00000 75 -11.4550 2.00000 76 -11.4550 2.00000 77 -11.2373 2.00000 78 -11.2338 2.00000 79 -11.2215 2.00000 80 -11.2198 2.00000 81 -11.2113 2.00000 82 -11.2020 2.00000 83 -11.2002 2.00000 84 -11.1890 2.00000 85 -11.1666 2.00000 86 -11.1645 2.00000 87 -11.1317 2.00000 88 -11.1279 2.00000 89 -11.1216 2.00000 90 -11.1209 2.00000 91 -11.1185 2.00000 92 -11.1149 2.00000 93 -11.0980 2.00000 94 -11.0976 2.00000 95 -9.4265 2.00000 96 -9.2415 2.00000 97 -9.1906 2.00000 98 -9.0201 2.00000 99 -9.0170 2.00000 100 -9.0127 2.00000 101 -8.9915 2.00000 102 -8.7312 2.00000 103 -8.7209 2.00000 104 -8.6165 2.00000 105 -8.3913 2.00000 106 -8.3579 2.00000 107 -8.0675 2.00000 108 -7.9732 2.00000 109 -7.9419 2.00000 110 -7.9364 2.00000 111 -7.8429 2.00000 112 -7.8265 2.00000 113 -7.7244 2.00000 114 -7.6384 2.00000 115 -7.6073 2.00000 116 -7.5983 2.00000 117 -7.5700 2.00000 118 -7.5525 2.00000 119 -7.5302 2.00000 120 -7.4654 2.00000 121 -7.3904 2.00000 122 -7.3288 2.00000 123 -7.3091 2.00000 124 -7.2337 2.00000 125 -7.0149 2.00000 126 -6.9596 2.00000 127 -6.9124 2.00000 128 -6.8906 2.00000 129 -6.7326 2.00000 130 -6.7041 2.00000 131 -6.6248 2.00000 132 -6.6131 2.00000 133 -6.5700 2.00000 134 -6.5572 2.00000 135 -6.5483 2.00000 136 -6.4134 2.00000 137 -6.3532 2.00000 138 -6.3499 2.00000 139 -6.2497 2.00000 140 -6.2191 2.00000 141 -6.1955 2.00000 142 -6.1715 2.00000 143 -6.1003 2.00000 144 -6.0974 2.00000 145 -5.9522 2.00000 146 -5.9309 2.00000 147 -5.7848 2.00000 148 -5.7643 2.00000 149 -5.7479 2.00000 150 -5.7008 2.00000 151 -5.6948 2.00000 152 -5.6169 2.00000 153 -5.3408 2.00000 154 -5.3146 2.00000 155 -5.0166 2.00000 156 -4.9832 2.00000 157 -4.9318 2.00000 158 -4.7562 2.00000 159 -4.7207 2.00000 160 -4.7201 2.00000 161 -4.7121 2.00000 162 -4.5078 2.00000 163 -4.4679 2.00000 164 -4.4068 2.00000 165 -4.3791 2.00000 166 -4.2165 2.00000 167 -4.1203 2.00000 168 -4.0270 2.00000 169 -3.9796 2.00000 170 -3.8079 2.00000 171 -3.6851 2.00000 172 -3.6778 2.00000 173 -3.5552 2.00000 174 -3.5473 2.00000 175 -3.5193 2.00000 176 -3.4504 2.00000 177 -3.4289 2.00000 178 -3.4106 2.00000 179 -3.3544 2.00000 180 -3.3463 2.00000 181 -3.2546 2.00000 182 -3.2502 2.00000 183 -3.2311 2.00000 184 -3.2175 2.00000 185 -3.1631 2.00000 186 -3.1215 2.00000 187 -3.1202 2.00000 188 -3.1178 2.00000 189 -3.1140 2.00000 190 -3.0127 2.00000 191 -2.9979 2.00000 192 -2.9831 2.00000 193 -2.9791 2.00000 194 -2.9719 2.00000 195 -2.8973 2.00000 196 -2.8521 2.00000 197 -2.8501 2.00000 198 -2.8269 2.00000 199 -2.8212 2.00000 200 -2.7672 2.00000 201 -2.7286 2.00000 202 -2.6874 2.00000 203 -2.6435 2.00000 204 -2.6328 2.00000 205 -2.5703 2.00000 206 -2.5448 2.00000 207 -2.5415 2.00000 208 -2.5121 2.00000 209 -2.4796 2.00000 210 -2.4313 2.00000 211 -2.4137 2.00000 212 -2.3883 2.00000 213 -2.3617 2.00000 214 -2.3606 2.00000 215 -2.3450 2.00000 216 -2.3134 2.00000 217 -2.2959 2.00000 218 -2.2426 2.00000 219 -2.2393 2.00000 220 -2.1805 2.00000 221 -2.1366 2.00000 222 -2.1198 2.00000 223 -2.0816 2.00000 224 -1.9772 2.00000 225 -1.8661 2.00000 226 -1.8572 2.00000 227 -1.8571 2.00000 228 -1.8087 2.00000 229 -1.7396 2.00000 230 -1.7094 2.00000 231 -1.6701 2.00000 232 -1.6494 2.00000 233 -1.6444 2.00000 234 -1.5916 2.00000 235 -1.5730 2.00000 236 -1.5664 2.00000 237 -1.4953 2.00000 238 -1.4729 2.00000 239 -1.4624 2.00000 240 -1.4221 2.00000 241 -1.3759 2.00000 242 -1.3675 2.00000 243 -1.3099 2.00000 244 -1.3032 2.00000 245 -1.2088 2.00000 246 -1.1644 2.00000 247 -1.1540 2.00000 248 -1.1436 2.00000 249 -1.0697 2.00000 250 -1.0540 2.00000 251 -1.0234 2.00000 252 -1.0165 2.00000 253 -1.0061 2.00000 254 -0.9824 2.00000 255 -0.9649 2.00000 256 -0.9403 2.00000 257 -0.9289 2.00000 258 -0.9248 2.00000 259 -0.8748 2.00000 260 -0.8627 2.00000 261 -0.8448 2.00000 262 -0.8446 2.00000 263 -0.8220 2.00000 264 -0.7974 2.00000 265 -0.7940 2.00000 266 -0.7287 2.00000 267 -0.7174 2.00000 268 -0.7142 2.00000 269 -0.7037 2.00000 270 -0.6829 2.00000 271 -0.6729 2.00000 272 -0.6395 2.00000 273 -0.6201 2.00000 274 -0.6155 2.00000 275 -0.5275 2.00000 276 -0.5265 2.00000 277 -0.5061 2.00000 278 -0.4891 2.00000 279 -0.4627 2.00000 280 -0.4294 2.00000 281 4.3221 0.00000 282 5.0472 0.00000 283 5.6205 0.00000 284 5.9196 0.00000 285 5.9654 0.00000 286 6.2890 0.00000 287 6.4568 0.00000 288 6.4630 0.00000 289 6.4677 0.00000 290 6.5221 0.00000 291 6.9478 0.00000 292 7.0099 0.00000 293 7.0806 0.00000 294 7.1491 0.00000 295 7.1994 0.00000 296 7.3022 0.00000 297 7.3612 0.00000 298 7.3773 0.00000 299 7.4646 0.00000 300 7.5838 0.00000 301 7.6033 0.00000 302 7.6307 0.00000 303 7.6366 0.00000 304 7.7205 0.00000 305 7.7705 0.00000 306 7.8194 0.00000 307 7.8464 0.00000 308 7.8631 0.00000 309 7.9089 0.00000 310 7.9531 0.00000 311 7.9594 0.00000 312 7.9662 0.00000 313 7.9942 0.00000 314 8.0589 0.00000 315 8.1742 0.00000 316 8.1888 0.00000 317 8.2302 0.00000 318 8.2542 0.00000 319 8.2692 0.00000 320 8.2855 0.00000 321 8.2904 0.00000 322 8.3062 0.00000 323 8.3169 0.00000 324 8.4016 0.00000 325 8.4086 0.00000 326 8.4402 0.00000 327 8.4454 0.00000 328 8.4861 0.00000 329 8.5417 0.00000 330 8.5462 0.00000 331 8.5718 0.00000 332 8.6571 0.00000 333 8.7184 0.00000 334 8.7257 0.00000 335 8.7905 0.00000 336 8.8295 0.00000 337 8.8447 0.00000 338 8.8584 0.00000 339 8.9062 0.00000 340 8.9197 0.00000 341 8.9423 0.00000 342 8.9492 0.00000 343 9.0203 0.00000 344 9.0389 0.00000 345 9.0518 0.00000 346 9.1201 0.00000 347 9.1330 0.00000 348 9.1457 0.00000 349 9.1968 0.00000 350 9.2205 0.00000 351 9.2781 0.00000 352 9.3351 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9783 2.00000 2 -27.9783 2.00000 3 -27.6993 2.00000 4 -27.6992 2.00000 5 -27.6205 2.00000 6 -27.6205 2.00000 7 -27.6139 2.00000 8 -27.6139 2.00000 9 -23.3719 2.00000 10 -23.3641 2.00000 11 -23.3081 2.00000 12 -23.3034 2.00000 13 -23.1579 2.00000 14 -23.1494 2.00000 15 -23.0976 2.00000 16 -23.0929 2.00000 17 -21.0874 2.00000 18 -21.0765 2.00000 19 -20.4540 2.00000 20 -20.4405 2.00000 21 -20.0416 2.00000 22 -19.9924 2.00000 23 -19.9857 2.00000 24 -19.9376 2.00000 25 -19.8670 2.00000 26 -19.8662 2.00000 27 -19.8354 2.00000 28 -19.8313 2.00000 29 -19.7506 2.00000 30 -19.7504 2.00000 31 -19.7383 2.00000 32 -19.7381 2.00000 33 -19.6586 2.00000 34 -19.6585 2.00000 35 -19.4308 2.00000 36 -19.4003 2.00000 37 -19.3459 2.00000 38 -19.3171 2.00000 39 -19.1781 2.00000 40 -19.1488 2.00000 41 -19.1349 2.00000 42 -19.1301 2.00000 43 -19.1053 2.00000 44 -19.1015 2.00000 45 -19.0998 2.00000 46 -19.0756 2.00000 47 -19.0303 2.00000 48 -19.0226 2.00000 49 -18.9921 2.00000 50 -18.9647 2.00000 51 -18.9602 2.00000 52 -18.9590 2.00000 53 -18.9389 2.00000 54 -18.9336 2.00000 55 -18.9137 2.00000 56 -18.8847 2.00000 57 -18.8841 2.00000 58 -18.8788 2.00000 59 -18.7353 2.00000 60 -18.7333 2.00000 61 -18.6894 2.00000 62 -18.6884 2.00000 63 -13.4542 2.00000 64 -13.4539 2.00000 65 -13.1698 2.00000 66 -13.1697 2.00000 67 -12.9667 2.00000 68 -12.9656 2.00000 69 -12.8348 2.00000 70 -12.8337 2.00000 71 -11.5046 2.00000 72 -11.5038 2.00000 73 -11.4769 2.00000 74 -11.4759 2.00000 75 -11.4550 2.00000 76 -11.4549 2.00000 77 -11.2356 2.00000 78 -11.2355 2.00000 79 -11.2219 2.00000 80 -11.2218 2.00000 81 -11.2071 2.00000 82 -11.2061 2.00000 83 -11.1946 2.00000 84 -11.1934 2.00000 85 -11.1654 2.00000 86 -11.1653 2.00000 87 -11.1300 2.00000 88 -11.1298 2.00000 89 -11.1213 2.00000 90 -11.1209 2.00000 91 -11.1171 2.00000 92 -11.1169 2.00000 93 -11.0978 2.00000 94 -11.0978 2.00000 95 -9.4026 2.00000 96 -9.2962 2.00000 97 -9.1627 2.00000 98 -9.0852 2.00000 99 -8.9940 2.00000 100 -8.9916 2.00000 101 -8.9093 2.00000 102 -8.8187 2.00000 103 -8.6706 2.00000 104 -8.6437 2.00000 105 -8.3901 2.00000 106 -8.3554 2.00000 107 -8.0644 2.00000 108 -7.9747 2.00000 109 -7.9421 2.00000 110 -7.9352 2.00000 111 -7.8475 2.00000 112 -7.8227 2.00000 113 -7.6982 2.00000 114 -7.6871 2.00000 115 -7.6144 2.00000 116 -7.5974 2.00000 117 -7.5400 2.00000 118 -7.5324 2.00000 119 -7.5097 2.00000 120 -7.4890 2.00000 121 -7.3991 2.00000 122 -7.3443 2.00000 123 -7.2839 2.00000 124 -7.2399 2.00000 125 -7.0177 2.00000 126 -6.9772 2.00000 127 -6.9241 2.00000 128 -6.9222 2.00000 129 -6.7005 2.00000 130 -6.6740 2.00000 131 -6.6383 2.00000 132 -6.6359 2.00000 133 -6.5523 2.00000 134 -6.5433 2.00000 135 -6.5013 2.00000 136 -6.4146 2.00000 137 -6.4119 2.00000 138 -6.3574 2.00000 139 -6.2426 2.00000 140 -6.2041 2.00000 141 -6.2033 2.00000 142 -6.1806 2.00000 143 -6.0985 2.00000 144 -6.0959 2.00000 145 -5.9637 2.00000 146 -5.9189 2.00000 147 -5.7658 2.00000 148 -5.7642 2.00000 149 -5.7446 2.00000 150 -5.7132 2.00000 151 -5.6974 2.00000 152 -5.6170 2.00000 153 -5.3307 2.00000 154 -5.3301 2.00000 155 -4.9748 2.00000 156 -4.9747 2.00000 157 -4.9569 2.00000 158 -4.7877 2.00000 159 -4.7370 2.00000 160 -4.7092 2.00000 161 -4.6819 2.00000 162 -4.5027 2.00000 163 -4.4984 2.00000 164 -4.4087 2.00000 165 -4.3537 2.00000 166 -4.2290 2.00000 167 -4.1173 2.00000 168 -4.0362 2.00000 169 -3.9953 2.00000 170 -3.8294 2.00000 171 -3.6298 2.00000 172 -3.6104 2.00000 173 -3.6016 2.00000 174 -3.5897 2.00000 175 -3.4879 2.00000 176 -3.4609 2.00000 177 -3.4381 2.00000 178 -3.4255 2.00000 179 -3.3933 2.00000 180 -3.3586 2.00000 181 -3.2296 2.00000 182 -3.2225 2.00000 183 -3.2179 2.00000 184 -3.1911 2.00000 185 -3.1545 2.00000 186 -3.1456 2.00000 187 -3.1325 2.00000 188 -3.1223 2.00000 189 -3.0923 2.00000 190 -3.0587 2.00000 191 -3.0059 2.00000 192 -2.9820 2.00000 193 -2.9757 2.00000 194 -2.9552 2.00000 195 -2.9014 2.00000 196 -2.8824 2.00000 197 -2.8675 2.00000 198 -2.8186 2.00000 199 -2.8060 2.00000 200 -2.7668 2.00000 201 -2.7007 2.00000 202 -2.6866 2.00000 203 -2.6769 2.00000 204 -2.6012 2.00000 205 -2.5638 2.00000 206 -2.5461 2.00000 207 -2.5092 2.00000 208 -2.5014 2.00000 209 -2.4357 2.00000 210 -2.4309 2.00000 211 -2.4072 2.00000 212 -2.3934 2.00000 213 -2.3788 2.00000 214 -2.3784 2.00000 215 -2.3334 2.00000 216 -2.3227 2.00000 217 -2.2950 2.00000 218 -2.2715 2.00000 219 -2.2148 2.00000 220 -2.1992 2.00000 221 -2.1334 2.00000 222 -2.1241 2.00000 223 -2.0694 2.00000 224 -1.9972 2.00000 225 -1.8836 2.00000 226 -1.8632 2.00000 227 -1.8297 2.00000 228 -1.8238 2.00000 229 -1.7246 2.00000 230 -1.7240 2.00000 231 -1.6630 2.00000 232 -1.6502 2.00000 233 -1.6267 2.00000 234 -1.6101 2.00000 235 -1.5907 2.00000 236 -1.5630 2.00000 237 -1.4927 2.00000 238 -1.4760 2.00000 239 -1.4593 2.00000 240 -1.4028 2.00000 241 -1.3793 2.00000 242 -1.3731 2.00000 243 -1.3127 2.00000 244 -1.3059 2.00000 245 -1.2424 2.00000 246 -1.1739 2.00000 247 -1.1351 2.00000 248 -1.1148 2.00000 249 -1.0499 2.00000 250 -1.0430 2.00000 251 -1.0286 2.00000 252 -1.0277 2.00000 253 -0.9978 2.00000 254 -0.9963 2.00000 255 -0.9706 2.00000 256 -0.9652 2.00000 257 -0.9360 2.00000 258 -0.9139 2.00000 259 -0.8840 2.00000 260 -0.8585 2.00000 261 -0.8415 2.00000 262 -0.8319 2.00000 263 -0.8134 2.00000 264 -0.7999 2.00000 265 -0.7527 2.00000 266 -0.7477 2.00000 267 -0.7404 2.00000 268 -0.7084 2.00000 269 -0.6915 2.00000 270 -0.6859 2.00000 271 -0.6822 2.00000 272 -0.6419 2.00000 273 -0.6252 2.00000 274 -0.6141 2.00000 275 -0.5735 2.00000 276 -0.5054 2.00000 277 -0.4985 2.00000 278 -0.4740 2.00000 279 -0.4528 2.00000 280 -0.4505 2.00000 281 4.6139 0.00000 282 4.7211 0.00000 283 5.6823 0.00000 284 5.8109 0.00000 285 5.8822 0.00000 286 6.1897 0.00000 287 6.3973 0.00000 288 6.4556 0.00000 289 6.6787 0.00000 290 6.7661 0.00000 291 6.8607 0.00000 292 6.9994 0.00000 293 7.1457 0.00000 294 7.1508 0.00000 295 7.2319 0.00000 296 7.2679 0.00000 297 7.3619 0.00000 298 7.4057 0.00000 299 7.5127 0.00000 300 7.5712 0.00000 301 7.5868 0.00000 302 7.6172 0.00000 303 7.6186 0.00000 304 7.6734 0.00000 305 7.7674 0.00000 306 7.8072 0.00000 307 7.8130 0.00000 308 7.8761 0.00000 309 7.8994 0.00000 310 7.9346 0.00000 311 7.9794 0.00000 312 8.0116 0.00000 313 8.0230 0.00000 314 8.1019 0.00000 315 8.1239 0.00000 316 8.1298 0.00000 317 8.1700 0.00000 318 8.2102 0.00000 319 8.2252 0.00000 320 8.2586 0.00000 321 8.2745 0.00000 322 8.3073 0.00000 323 8.3756 0.00000 324 8.3856 0.00000 325 8.4711 0.00000 326 8.4716 0.00000 327 8.5373 0.00000 328 8.5601 0.00000 329 8.5722 0.00000 330 8.6247 0.00000 331 8.6386 0.00000 332 8.6441 0.00000 333 8.6871 0.00000 334 8.6993 0.00000 335 8.7584 0.00000 336 8.7712 0.00000 337 8.8164 0.00000 338 8.8313 0.00000 339 8.8489 0.00000 340 8.8712 0.00000 341 8.9151 0.00000 342 8.9223 0.00000 343 8.9762 0.00000 344 9.0343 0.00000 345 9.0637 0.00000 346 9.1037 0.00000 347 9.1537 0.00000 348 9.1912 0.00000 349 9.2073 0.00000 350 9.2378 0.00000 351 9.2720 0.00000 352 9.2964 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9783 2.00000 2 -27.9783 2.00000 3 -27.6993 2.00000 4 -27.6992 2.00000 5 -27.6206 2.00000 6 -27.6205 2.00000 7 -27.6139 2.00000 8 -27.6139 2.00000 9 -23.3710 2.00000 10 -23.3649 2.00000 11 -23.3092 2.00000 12 -23.3025 2.00000 13 -23.1584 2.00000 14 -23.1488 2.00000 15 -23.0971 2.00000 16 -23.0935 2.00000 17 -21.0873 2.00000 18 -21.0766 2.00000 19 -20.4539 2.00000 20 -20.4405 2.00000 21 -20.0415 2.00000 22 -19.9927 2.00000 23 -19.9858 2.00000 24 -19.9373 2.00000 25 -19.8683 2.00000 26 -19.8646 2.00000 27 -19.8364 2.00000 28 -19.8309 2.00000 29 -19.7518 2.00000 30 -19.7495 2.00000 31 -19.7398 2.00000 32 -19.7368 2.00000 33 -19.6586 2.00000 34 -19.6583 2.00000 35 -19.4304 2.00000 36 -19.4004 2.00000 37 -19.3461 2.00000 38 -19.3174 2.00000 39 -19.1766 2.00000 40 -19.1521 2.00000 41 -19.1344 2.00000 42 -19.1318 2.00000 43 -19.1062 2.00000 44 -19.1018 2.00000 45 -19.0987 2.00000 46 -19.0726 2.00000 47 -19.0298 2.00000 48 -19.0227 2.00000 49 -18.9906 2.00000 50 -18.9746 2.00000 51 -18.9577 2.00000 52 -18.9474 2.00000 53 -18.9457 2.00000 54 -18.9338 2.00000 55 -18.9129 2.00000 56 -18.8866 2.00000 57 -18.8829 2.00000 58 -18.8791 2.00000 59 -18.7345 2.00000 60 -18.7338 2.00000 61 -18.6906 2.00000 62 -18.6873 2.00000 63 -13.4548 2.00000 64 -13.4533 2.00000 65 -13.1700 2.00000 66 -13.1694 2.00000 67 -12.9663 2.00000 68 -12.9659 2.00000 69 -12.8356 2.00000 70 -12.8328 2.00000 71 -11.5049 2.00000 72 -11.5037 2.00000 73 -11.4767 2.00000 74 -11.4760 2.00000 75 -11.4550 2.00000 76 -11.4549 2.00000 77 -11.2371 2.00000 78 -11.2337 2.00000 79 -11.2211 2.00000 80 -11.2202 2.00000 81 -11.2126 2.00000 82 -11.2015 2.00000 83 -11.2000 2.00000 84 -11.1900 2.00000 85 -11.1663 2.00000 86 -11.1653 2.00000 87 -11.1318 2.00000 88 -11.1277 2.00000 89 -11.1230 2.00000 90 -11.1200 2.00000 91 -11.1192 2.00000 92 -11.1141 2.00000 93 -11.0982 2.00000 94 -11.0976 2.00000 95 -9.4279 2.00000 96 -9.2322 2.00000 97 -9.1723 2.00000 98 -9.0467 2.00000 99 -9.0154 2.00000 100 -8.9916 2.00000 101 -8.9816 2.00000 102 -8.7773 2.00000 103 -8.7666 2.00000 104 -8.5509 2.00000 105 -8.3904 2.00000 106 -8.3601 2.00000 107 -8.0634 2.00000 108 -7.9755 2.00000 109 -7.9429 2.00000 110 -7.9348 2.00000 111 -7.8476 2.00000 112 -7.8219 2.00000 113 -7.7352 2.00000 114 -7.6408 2.00000 115 -7.6334 2.00000 116 -7.5733 2.00000 117 -7.5537 2.00000 118 -7.5447 2.00000 119 -7.4952 2.00000 120 -7.4768 2.00000 121 -7.4049 2.00000 122 -7.3562 2.00000 123 -7.3131 2.00000 124 -7.2404 2.00000 125 -7.0162 2.00000 126 -6.9385 2.00000 127 -6.9145 2.00000 128 -6.9077 2.00000 129 -6.7808 2.00000 130 -6.7124 2.00000 131 -6.6106 2.00000 132 -6.5681 2.00000 133 -6.5663 2.00000 134 -6.5260 2.00000 135 -6.4815 2.00000 136 -6.4394 2.00000 137 -6.4305 2.00000 138 -6.3594 2.00000 139 -6.2462 2.00000 140 -6.2096 2.00000 141 -6.1936 2.00000 142 -6.1750 2.00000 143 -6.1052 2.00000 144 -6.0898 2.00000 145 -5.9789 2.00000 146 -5.9019 2.00000 147 -5.7659 2.00000 148 -5.7527 2.00000 149 -5.7392 2.00000 150 -5.7265 2.00000 151 -5.6970 2.00000 152 -5.6169 2.00000 153 -5.3844 2.00000 154 -5.2743 2.00000 155 -4.9944 2.00000 156 -4.9530 2.00000 157 -4.9382 2.00000 158 -4.8154 2.00000 159 -4.7540 2.00000 160 -4.6824 2.00000 161 -4.6676 2.00000 162 -4.5788 2.00000 163 -4.4523 2.00000 164 -4.4102 2.00000 165 -4.3434 2.00000 166 -4.2366 2.00000 167 -4.1190 2.00000 168 -4.0364 2.00000 169 -3.9999 2.00000 170 -3.8033 2.00000 171 -3.6863 2.00000 172 -3.6669 2.00000 173 -3.6014 2.00000 174 -3.5272 2.00000 175 -3.4773 2.00000 176 -3.4495 2.00000 177 -3.4472 2.00000 178 -3.4437 2.00000 179 -3.3779 2.00000 180 -3.3719 2.00000 181 -3.2339 2.00000 182 -3.2098 2.00000 183 -3.2060 2.00000 184 -3.1925 2.00000 185 -3.1683 2.00000 186 -3.1351 2.00000 187 -3.1158 2.00000 188 -3.1078 2.00000 189 -3.0929 2.00000 190 -3.0597 2.00000 191 -3.0123 2.00000 192 -2.9846 2.00000 193 -2.9685 2.00000 194 -2.9235 2.00000 195 -2.9084 2.00000 196 -2.8923 2.00000 197 -2.8666 2.00000 198 -2.8264 2.00000 199 -2.7888 2.00000 200 -2.7493 2.00000 201 -2.6965 2.00000 202 -2.6882 2.00000 203 -2.6191 2.00000 204 -2.5840 2.00000 205 -2.5839 2.00000 206 -2.5786 2.00000 207 -2.5723 2.00000 208 -2.4792 2.00000 209 -2.4621 2.00000 210 -2.4304 2.00000 211 -2.4175 2.00000 212 -2.3998 2.00000 213 -2.3939 2.00000 214 -2.3573 2.00000 215 -2.3524 2.00000 216 -2.2987 2.00000 217 -2.2977 2.00000 218 -2.2743 2.00000 219 -2.2101 2.00000 220 -2.2049 2.00000 221 -2.1276 2.00000 222 -2.1172 2.00000 223 -2.0756 2.00000 224 -1.9832 2.00000 225 -1.8993 2.00000 226 -1.8763 2.00000 227 -1.8420 2.00000 228 -1.8014 2.00000 229 -1.7309 2.00000 230 -1.7033 2.00000 231 -1.6596 2.00000 232 -1.6425 2.00000 233 -1.6303 2.00000 234 -1.6131 2.00000 235 -1.6057 2.00000 236 -1.5484 2.00000 237 -1.4896 2.00000 238 -1.4808 2.00000 239 -1.4680 2.00000 240 -1.3989 2.00000 241 -1.3780 2.00000 242 -1.3654 2.00000 243 -1.3435 2.00000 244 -1.2995 2.00000 245 -1.2806 2.00000 246 -1.1681 2.00000 247 -1.1187 2.00000 248 -1.0843 2.00000 249 -1.0512 2.00000 250 -1.0414 2.00000 251 -1.0362 2.00000 252 -1.0306 2.00000 253 -1.0244 2.00000 254 -1.0088 2.00000 255 -0.9595 2.00000 256 -0.9524 2.00000 257 -0.9075 2.00000 258 -0.9073 2.00000 259 -0.8882 2.00000 260 -0.8571 2.00000 261 -0.8291 2.00000 262 -0.8170 2.00000 263 -0.8084 2.00000 264 -0.7941 2.00000 265 -0.7785 2.00000 266 -0.7599 2.00000 267 -0.7319 2.00000 268 -0.7301 2.00000 269 -0.7216 2.00000 270 -0.6933 2.00000 271 -0.6712 2.00000 272 -0.6254 2.00000 273 -0.6251 2.00000 274 -0.6099 2.00000 275 -0.5585 2.00000 276 -0.5410 2.00000 277 -0.5100 2.00000 278 -0.4738 2.00000 279 -0.4520 2.00000 280 -0.4226 2.00000 281 4.7129 0.00000 282 4.8544 0.00000 283 5.1876 0.00000 284 5.8722 0.00000 285 6.0309 0.00000 286 6.3028 0.00000 287 6.3410 0.00000 288 6.3473 0.00000 289 6.5896 0.00000 290 6.7496 0.00000 291 7.0554 0.00000 292 7.0604 0.00000 293 7.1244 0.00000 294 7.1581 0.00000 295 7.2676 0.00000 296 7.3453 0.00000 297 7.3865 0.00000 298 7.3940 0.00000 299 7.4507 0.00000 300 7.5272 0.00000 301 7.5747 0.00000 302 7.5963 0.00000 303 7.6705 0.00000 304 7.7466 0.00000 305 7.8016 0.00000 306 7.8186 0.00000 307 7.8214 0.00000 308 7.8688 0.00000 309 7.8941 0.00000 310 7.9211 0.00000 311 7.9357 0.00000 312 7.9984 0.00000 313 8.0473 0.00000 314 8.0626 0.00000 315 8.1130 0.00000 316 8.1356 0.00000 317 8.2038 0.00000 318 8.2081 0.00000 319 8.2717 0.00000 320 8.2856 0.00000 321 8.3054 0.00000 322 8.3067 0.00000 323 8.3294 0.00000 324 8.3719 0.00000 325 8.4378 0.00000 326 8.4755 0.00000 327 8.5333 0.00000 328 8.5363 0.00000 329 8.5592 0.00000 330 8.5876 0.00000 331 8.6012 0.00000 332 8.6295 0.00000 333 8.6964 0.00000 334 8.7444 0.00000 335 8.7575 0.00000 336 8.7835 0.00000 337 8.7867 0.00000 338 8.8184 0.00000 339 8.8360 0.00000 340 8.8442 0.00000 341 8.9086 0.00000 342 8.9683 0.00000 343 8.9714 0.00000 344 8.9814 0.00000 345 9.0643 0.00000 346 9.0780 0.00000 347 9.1031 0.00000 348 9.1372 0.00000 349 9.1442 0.00000 350 9.2541 0.00000 351 9.2646 0.00000 352 9.2713 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9783 2.00000 2 -27.9783 2.00000 3 -27.6993 2.00000 4 -27.6992 2.00000 5 -27.6205 2.00000 6 -27.6205 2.00000 7 -27.6139 2.00000 8 -27.6139 2.00000 9 -23.3723 2.00000 10 -23.3627 2.00000 11 -23.3070 2.00000 12 -23.3040 2.00000 13 -23.1577 2.00000 14 -23.1503 2.00000 15 -23.0983 2.00000 16 -23.0924 2.00000 17 -21.0834 2.00000 18 -21.0804 2.00000 19 -20.4488 2.00000 20 -20.4455 2.00000 21 -20.0521 2.00000 22 -19.9947 2.00000 23 -19.9805 2.00000 24 -19.9282 2.00000 25 -19.8660 2.00000 26 -19.8647 2.00000 27 -19.8336 2.00000 28 -19.8335 2.00000 29 -19.7538 2.00000 30 -19.7489 2.00000 31 -19.7381 2.00000 32 -19.7372 2.00000 33 -19.6593 2.00000 34 -19.6554 2.00000 35 -19.4587 2.00000 36 -19.3650 2.00000 37 -19.3639 2.00000 38 -19.2937 2.00000 39 -19.1711 2.00000 40 -19.1434 2.00000 41 -19.1425 2.00000 42 -19.1388 2.00000 43 -19.1036 2.00000 44 -19.1033 2.00000 45 -19.1009 2.00000 46 -19.0810 2.00000 47 -19.0302 2.00000 48 -19.0231 2.00000 49 -18.9925 2.00000 50 -18.9656 2.00000 51 -18.9599 2.00000 52 -18.9583 2.00000 53 -18.9432 2.00000 54 -18.9341 2.00000 55 -18.9136 2.00000 56 -18.8874 2.00000 57 -18.8838 2.00000 58 -18.8785 2.00000 59 -18.7358 2.00000 60 -18.7317 2.00000 61 -18.6888 2.00000 62 -18.6878 2.00000 63 -13.4612 2.00000 64 -13.4609 2.00000 65 -13.1593 2.00000 66 -13.1590 2.00000 67 -12.9682 2.00000 68 -12.9658 2.00000 69 -12.8353 2.00000 70 -12.8331 2.00000 71 -11.5056 2.00000 72 -11.5045 2.00000 73 -11.4775 2.00000 74 -11.4759 2.00000 75 -11.4588 2.00000 76 -11.4583 2.00000 77 -11.2364 2.00000 78 -11.2324 2.00000 79 -11.2215 2.00000 80 -11.2202 2.00000 81 -11.2113 2.00000 82 -11.2023 2.00000 83 -11.2000 2.00000 84 -11.1897 2.00000 85 -11.1664 2.00000 86 -11.1646 2.00000 87 -11.1321 2.00000 88 -11.1282 2.00000 89 -11.1233 2.00000 90 -11.1210 2.00000 91 -11.1171 2.00000 92 -11.1145 2.00000 93 -11.0975 2.00000 94 -11.0970 2.00000 95 -9.3428 2.00000 96 -9.1382 2.00000 97 -9.1351 2.00000 98 -9.0905 2.00000 99 -9.0299 2.00000 100 -8.9847 2.00000 101 -8.9399 2.00000 102 -8.8820 2.00000 103 -8.8176 2.00000 104 -8.7251 2.00000 105 -8.3823 2.00000 106 -8.3756 2.00000 107 -8.0272 2.00000 108 -8.0069 2.00000 109 -7.9387 2.00000 110 -7.9362 2.00000 111 -7.8551 2.00000 112 -7.7970 2.00000 113 -7.7199 2.00000 114 -7.6547 2.00000 115 -7.6074 2.00000 116 -7.5715 2.00000 117 -7.5600 2.00000 118 -7.5514 2.00000 119 -7.4855 2.00000 120 -7.4846 2.00000 121 -7.3682 2.00000 122 -7.3526 2.00000 123 -7.3320 2.00000 124 -7.2159 2.00000 125 -7.0219 2.00000 126 -7.0195 2.00000 127 -6.8618 2.00000 128 -6.8106 2.00000 129 -6.7279 2.00000 130 -6.6964 2.00000 131 -6.6362 2.00000 132 -6.6204 2.00000 133 -6.5486 2.00000 134 -6.4921 2.00000 135 -6.4651 2.00000 136 -6.4069 2.00000 137 -6.3461 2.00000 138 -6.3224 2.00000 139 -6.3118 2.00000 140 -6.2722 2.00000 141 -6.2618 2.00000 142 -6.1494 2.00000 143 -6.1477 2.00000 144 -6.1314 2.00000 145 -5.9376 2.00000 146 -5.9351 2.00000 147 -5.7935 2.00000 148 -5.7805 2.00000 149 -5.7521 2.00000 150 -5.6940 2.00000 151 -5.6926 2.00000 152 -5.6002 2.00000 153 -5.2933 2.00000 154 -5.2843 2.00000 155 -5.0298 2.00000 156 -4.9627 2.00000 157 -4.9585 2.00000 158 -4.7642 2.00000 159 -4.7350 2.00000 160 -4.7331 2.00000 161 -4.7067 2.00000 162 -4.5349 2.00000 163 -4.4503 2.00000 164 -4.4041 2.00000 165 -4.3489 2.00000 166 -4.2466 2.00000 167 -4.1254 2.00000 168 -4.0102 2.00000 169 -3.9790 2.00000 170 -3.8495 2.00000 171 -3.6992 2.00000 172 -3.6487 2.00000 173 -3.5704 2.00000 174 -3.5307 2.00000 175 -3.5076 2.00000 176 -3.4593 2.00000 177 -3.4377 2.00000 178 -3.4241 2.00000 179 -3.4006 2.00000 180 -3.3573 2.00000 181 -3.2180 2.00000 182 -3.1937 2.00000 183 -3.1933 2.00000 184 -3.1693 2.00000 185 -3.1367 2.00000 186 -3.1308 2.00000 187 -3.0917 2.00000 188 -3.0733 2.00000 189 -3.0731 2.00000 190 -3.0635 2.00000 191 -3.0319 2.00000 192 -3.0089 2.00000 193 -2.9738 2.00000 194 -2.9603 2.00000 195 -2.9044 2.00000 196 -2.8486 2.00000 197 -2.8303 2.00000 198 -2.8261 2.00000 199 -2.8010 2.00000 200 -2.7409 2.00000 201 -2.7339 2.00000 202 -2.7292 2.00000 203 -2.6481 2.00000 204 -2.6271 2.00000 205 -2.6229 2.00000 206 -2.6033 2.00000 207 -2.5982 2.00000 208 -2.5886 2.00000 209 -2.4832 2.00000 210 -2.4568 2.00000 211 -2.4400 2.00000 212 -2.3794 2.00000 213 -2.3230 2.00000 214 -2.3208 2.00000 215 -2.2979 2.00000 216 -2.2752 2.00000 217 -2.2635 2.00000 218 -2.2241 2.00000 219 -2.1881 2.00000 220 -2.1461 2.00000 221 -2.1441 2.00000 222 -2.0722 2.00000 223 -2.0241 2.00000 224 -1.8877 2.00000 225 -1.8792 2.00000 226 -1.8712 2.00000 227 -1.8662 2.00000 228 -1.8564 2.00000 229 -1.7596 2.00000 230 -1.7296 2.00000 231 -1.6963 2.00000 232 -1.6585 2.00000 233 -1.6304 2.00000 234 -1.6239 2.00000 235 -1.6080 2.00000 236 -1.5756 2.00000 237 -1.5187 2.00000 238 -1.4756 2.00000 239 -1.4641 2.00000 240 -1.4588 2.00000 241 -1.3947 2.00000 242 -1.3632 2.00000 243 -1.3090 2.00000 244 -1.3023 2.00000 245 -1.1768 2.00000 246 -1.1697 2.00000 247 -1.1532 2.00000 248 -1.0998 2.00000 249 -1.0979 2.00000 250 -1.0526 2.00000 251 -1.0472 2.00000 252 -1.0355 2.00000 253 -1.0092 2.00000 254 -0.9889 2.00000 255 -0.9886 2.00000 256 -0.9686 2.00000 257 -0.9233 2.00000 258 -0.9004 2.00000 259 -0.8854 2.00000 260 -0.8795 2.00000 261 -0.8532 2.00000 262 -0.8087 2.00000 263 -0.7980 2.00000 264 -0.7971 2.00000 265 -0.7852 2.00000 266 -0.7576 2.00000 267 -0.7390 2.00000 268 -0.7304 2.00000 269 -0.7208 2.00000 270 -0.7165 2.00000 271 -0.7017 2.00000 272 -0.6388 2.00000 273 -0.6329 2.00000 274 -0.5895 2.00000 275 -0.5227 2.00000 276 -0.5225 2.00000 277 -0.5136 2.00000 278 -0.4943 2.00000 279 -0.4532 2.00000 280 -0.4251 2.00000 281 4.8008 0.00000 282 4.8801 0.00000 283 5.5687 0.00000 284 5.7872 0.00000 285 6.0293 0.00000 286 6.0344 0.00000 287 6.3810 0.00000 288 6.4798 0.00000 289 6.6428 0.00000 290 6.7921 0.00000 291 6.9179 0.00000 292 6.9824 0.00000 293 6.9864 0.00000 294 7.0168 0.00000 295 7.2657 0.00000 296 7.2674 0.00000 297 7.2917 0.00000 298 7.4205 0.00000 299 7.4420 0.00000 300 7.5006 0.00000 301 7.5025 0.00000 302 7.5850 0.00000 303 7.6249 0.00000 304 7.6917 0.00000 305 7.7067 0.00000 306 7.7422 0.00000 307 7.7710 0.00000 308 7.9123 0.00000 309 7.9488 0.00000 310 7.9711 0.00000 311 8.0099 0.00000 312 8.0341 0.00000 313 8.0485 0.00000 314 8.0749 0.00000 315 8.0991 0.00000 316 8.1083 0.00000 317 8.1583 0.00000 318 8.2141 0.00000 319 8.2512 0.00000 320 8.2788 0.00000 321 8.3170 0.00000 322 8.4057 0.00000 323 8.4115 0.00000 324 8.4165 0.00000 325 8.4202 0.00000 326 8.4815 0.00000 327 8.5099 0.00000 328 8.5246 0.00000 329 8.5622 0.00000 330 8.6370 0.00000 331 8.6423 0.00000 332 8.6581 0.00000 333 8.7432 0.00000 334 8.7505 0.00000 335 8.7629 0.00000 336 8.7719 0.00000 337 8.8701 0.00000 338 8.8897 0.00000 339 8.9243 0.00000 340 8.9656 0.00000 341 9.0218 0.00000 342 9.0410 0.00000 343 9.0555 0.00000 344 9.0605 0.00000 345 9.1026 0.00000 346 9.1154 0.00000 347 9.1284 0.00000 348 9.1947 0.00000 349 9.2310 0.00000 350 9.2566 0.00000 351 9.2691 0.00000 352 9.2723 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9783 2.00000 2 -27.9783 2.00000 3 -27.6993 2.00000 4 -27.6992 2.00000 5 -27.6205 2.00000 6 -27.6205 2.00000 7 -27.6139 2.00000 8 -27.6139 2.00000 9 -23.3715 2.00000 10 -23.3636 2.00000 11 -23.3080 2.00000 12 -23.3032 2.00000 13 -23.1584 2.00000 14 -23.1498 2.00000 15 -23.0979 2.00000 16 -23.0930 2.00000 17 -21.0836 2.00000 18 -21.0805 2.00000 19 -20.4490 2.00000 20 -20.4457 2.00000 21 -20.0522 2.00000 22 -19.9943 2.00000 23 -19.9807 2.00000 24 -19.9283 2.00000 25 -19.8659 2.00000 26 -19.8651 2.00000 27 -19.8342 2.00000 28 -19.8338 2.00000 29 -19.7512 2.00000 30 -19.7510 2.00000 31 -19.7380 2.00000 32 -19.7378 2.00000 33 -19.6574 2.00000 34 -19.6574 2.00000 35 -19.4591 2.00000 36 -19.3652 2.00000 37 -19.3640 2.00000 38 -19.2925 2.00000 39 -19.1702 2.00000 40 -19.1480 2.00000 41 -19.1422 2.00000 42 -19.1389 2.00000 43 -19.1052 2.00000 44 -19.1038 2.00000 45 -19.1000 2.00000 46 -19.0774 2.00000 47 -19.0330 2.00000 48 -19.0194 2.00000 49 -18.9912 2.00000 50 -18.9727 2.00000 51 -18.9582 2.00000 52 -18.9548 2.00000 53 -18.9477 2.00000 54 -18.9298 2.00000 55 -18.9139 2.00000 56 -18.8862 2.00000 57 -18.8856 2.00000 58 -18.8787 2.00000 59 -18.7350 2.00000 60 -18.7329 2.00000 61 -18.6888 2.00000 62 -18.6879 2.00000 63 -13.4614 2.00000 64 -13.4607 2.00000 65 -13.1594 2.00000 66 -13.1588 2.00000 67 -12.9674 2.00000 68 -12.9666 2.00000 69 -12.8343 2.00000 70 -12.8338 2.00000 71 -11.5055 2.00000 72 -11.5048 2.00000 73 -11.4772 2.00000 74 -11.4762 2.00000 75 -11.4587 2.00000 76 -11.4583 2.00000 77 -11.2346 2.00000 78 -11.2345 2.00000 79 -11.2218 2.00000 80 -11.2214 2.00000 81 -11.2074 2.00000 82 -11.2065 2.00000 83 -11.1951 2.00000 84 -11.1938 2.00000 85 -11.1654 2.00000 86 -11.1654 2.00000 87 -11.1305 2.00000 88 -11.1301 2.00000 89 -11.1219 2.00000 90 -11.1218 2.00000 91 -11.1161 2.00000 92 -11.1160 2.00000 93 -11.0973 2.00000 94 -11.0970 2.00000 95 -9.3451 2.00000 96 -9.1337 2.00000 97 -9.1090 2.00000 98 -9.1081 2.00000 99 -9.0287 2.00000 100 -8.9970 2.00000 101 -8.9188 2.00000 102 -8.9025 2.00000 103 -8.8228 2.00000 104 -8.7206 2.00000 105 -8.3816 2.00000 106 -8.3747 2.00000 107 -8.0234 2.00000 108 -8.0073 2.00000 109 -7.9378 2.00000 110 -7.9354 2.00000 111 -7.8573 2.00000 112 -7.7913 2.00000 113 -7.7078 2.00000 114 -7.6970 2.00000 115 -7.6045 2.00000 116 -7.5918 2.00000 117 -7.5298 2.00000 118 -7.5154 2.00000 119 -7.5009 2.00000 120 -7.4847 2.00000 121 -7.3806 2.00000 122 -7.3638 2.00000 123 -7.3347 2.00000 124 -7.1915 2.00000 125 -7.0627 2.00000 126 -7.0128 2.00000 127 -6.8576 2.00000 128 -6.8095 2.00000 129 -6.7319 2.00000 130 -6.6564 2.00000 131 -6.6316 2.00000 132 -6.6152 2.00000 133 -6.5396 2.00000 134 -6.5376 2.00000 135 -6.4660 2.00000 136 -6.4243 2.00000 137 -6.3227 2.00000 138 -6.3183 2.00000 139 -6.3043 2.00000 140 -6.2937 2.00000 141 -6.2407 2.00000 142 -6.1511 2.00000 143 -6.1488 2.00000 144 -6.1436 2.00000 145 -5.9580 2.00000 146 -5.9191 2.00000 147 -5.7931 2.00000 148 -5.7623 2.00000 149 -5.7273 2.00000 150 -5.7066 2.00000 151 -5.7049 2.00000 152 -5.6013 2.00000 153 -5.3021 2.00000 154 -5.2882 2.00000 155 -5.0038 2.00000 156 -5.0001 2.00000 157 -4.9419 2.00000 158 -4.7688 2.00000 159 -4.7539 2.00000 160 -4.7104 2.00000 161 -4.6920 2.00000 162 -4.5201 2.00000 163 -4.4827 2.00000 164 -4.4044 2.00000 165 -4.3509 2.00000 166 -4.2544 2.00000 167 -4.1165 2.00000 168 -4.0164 2.00000 169 -3.9759 2.00000 170 -3.8735 2.00000 171 -3.6750 2.00000 172 -3.6440 2.00000 173 -3.5937 2.00000 174 -3.5082 2.00000 175 -3.4884 2.00000 176 -3.4644 2.00000 177 -3.4541 2.00000 178 -3.4384 2.00000 179 -3.3905 2.00000 180 -3.3578 2.00000 181 -3.2165 2.00000 182 -3.2015 2.00000 183 -3.1662 2.00000 184 -3.1623 2.00000 185 -3.1514 2.00000 186 -3.1141 2.00000 187 -3.0851 2.00000 188 -3.0799 2.00000 189 -3.0768 2.00000 190 -3.0671 2.00000 191 -3.0531 2.00000 192 -3.0134 2.00000 193 -3.0126 2.00000 194 -2.9136 2.00000 195 -2.8901 2.00000 196 -2.8602 2.00000 197 -2.8294 2.00000 198 -2.8134 2.00000 199 -2.7799 2.00000 200 -2.7452 2.00000 201 -2.7145 2.00000 202 -2.7132 2.00000 203 -2.6906 2.00000 204 -2.6669 2.00000 205 -2.6431 2.00000 206 -2.6027 2.00000 207 -2.5874 2.00000 208 -2.5773 2.00000 209 -2.4425 2.00000 210 -2.4378 2.00000 211 -2.4262 2.00000 212 -2.3848 2.00000 213 -2.3512 2.00000 214 -2.3387 2.00000 215 -2.2918 2.00000 216 -2.2853 2.00000 217 -2.2455 2.00000 218 -2.2097 2.00000 219 -2.2056 2.00000 220 -2.1692 2.00000 221 -2.1251 2.00000 222 -2.0874 2.00000 223 -2.0217 2.00000 224 -1.8926 2.00000 225 -1.8868 2.00000 226 -1.8746 2.00000 227 -1.8694 2.00000 228 -1.8540 2.00000 229 -1.7656 2.00000 230 -1.7169 2.00000 231 -1.6752 2.00000 232 -1.6743 2.00000 233 -1.6303 2.00000 234 -1.6293 2.00000 235 -1.5994 2.00000 236 -1.5881 2.00000 237 -1.5066 2.00000 238 -1.4773 2.00000 239 -1.4694 2.00000 240 -1.4643 2.00000 241 -1.3703 2.00000 242 -1.3696 2.00000 243 -1.3197 2.00000 244 -1.3134 2.00000 245 -1.1838 2.00000 246 -1.1805 2.00000 247 -1.1461 2.00000 248 -1.0754 2.00000 249 -1.0663 2.00000 250 -1.0544 2.00000 251 -1.0406 2.00000 252 -1.0364 2.00000 253 -1.0212 2.00000 254 -1.0105 2.00000 255 -1.0018 2.00000 256 -0.9916 2.00000 257 -0.9148 2.00000 258 -0.8985 2.00000 259 -0.8798 2.00000 260 -0.8518 2.00000 261 -0.8352 2.00000 262 -0.8209 2.00000 263 -0.8049 2.00000 264 -0.7907 2.00000 265 -0.7780 2.00000 266 -0.7689 2.00000 267 -0.7419 2.00000 268 -0.7308 2.00000 269 -0.7137 2.00000 270 -0.7071 2.00000 271 -0.6980 2.00000 272 -0.6573 2.00000 273 -0.6244 2.00000 274 -0.6166 2.00000 275 -0.5593 2.00000 276 -0.5064 2.00000 277 -0.4936 2.00000 278 -0.4791 2.00000 279 -0.4502 2.00000 280 -0.4430 2.00000 281 4.8864 0.00000 282 4.9688 0.00000 283 5.4193 0.00000 284 5.6298 0.00000 285 6.1096 0.00000 286 6.1736 0.00000 287 6.2505 0.00000 288 6.2860 0.00000 289 6.6898 0.00000 290 6.8207 0.00000 291 6.8734 0.00000 292 6.9179 0.00000 293 7.1032 0.00000 294 7.1956 0.00000 295 7.2209 0.00000 296 7.3238 0.00000 297 7.3566 0.00000 298 7.3739 0.00000 299 7.4447 0.00000 300 7.5070 0.00000 301 7.5257 0.00000 302 7.5610 0.00000 303 7.6047 0.00000 304 7.7547 0.00000 305 7.7641 0.00000 306 7.7989 0.00000 307 7.8383 0.00000 308 7.8896 0.00000 309 7.9206 0.00000 310 7.9378 0.00000 311 7.9769 0.00000 312 8.0396 0.00000 313 8.0461 0.00000 314 8.0837 0.00000 315 8.0896 0.00000 316 8.1434 0.00000 317 8.1604 0.00000 318 8.2101 0.00000 319 8.2107 0.00000 320 8.2369 0.00000 321 8.2921 0.00000 322 8.3449 0.00000 323 8.3460 0.00000 324 8.4208 0.00000 325 8.4591 0.00000 326 8.4819 0.00000 327 8.4846 0.00000 328 8.4893 0.00000 329 8.6100 0.00000 330 8.6196 0.00000 331 8.6320 0.00000 332 8.6609 0.00000 333 8.6944 0.00000 334 8.7679 0.00000 335 8.7801 0.00000 336 8.8351 0.00000 337 8.8501 0.00000 338 8.8706 0.00000 339 8.9184 0.00000 340 8.9476 0.00000 341 8.9584 0.00000 342 9.0125 0.00000 343 9.0568 0.00000 344 9.0605 0.00000 345 9.1100 0.00000 346 9.1125 0.00000 347 9.1258 0.00000 348 9.2268 0.00000 349 9.2478 0.00000 350 9.2654 0.00000 351 9.2880 0.00000 352 9.2962 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9783 2.00000 2 -27.9783 2.00000 3 -27.6993 2.00000 4 -27.6992 2.00000 5 -27.6205 2.00000 6 -27.6205 2.00000 7 -27.6139 2.00000 8 -27.6139 2.00000 9 -23.3706 2.00000 10 -23.3645 2.00000 11 -23.3090 2.00000 12 -23.3022 2.00000 13 -23.1589 2.00000 14 -23.1492 2.00000 15 -23.0973 2.00000 16 -23.0936 2.00000 17 -21.0835 2.00000 18 -21.0805 2.00000 19 -20.4490 2.00000 20 -20.4457 2.00000 21 -20.0522 2.00000 22 -19.9941 2.00000 23 -19.9808 2.00000 24 -19.9282 2.00000 25 -19.8677 2.00000 26 -19.8634 2.00000 27 -19.8348 2.00000 28 -19.8334 2.00000 29 -19.7513 2.00000 30 -19.7508 2.00000 31 -19.7393 2.00000 32 -19.7365 2.00000 33 -19.6579 2.00000 34 -19.6568 2.00000 35 -19.4589 2.00000 36 -19.3655 2.00000 37 -19.3654 2.00000 38 -19.2910 2.00000 39 -19.1692 2.00000 40 -19.1510 2.00000 41 -19.1419 2.00000 42 -19.1403 2.00000 43 -19.1071 2.00000 44 -19.1047 2.00000 45 -19.0984 2.00000 46 -19.0736 2.00000 47 -19.0298 2.00000 48 -19.0222 2.00000 49 -18.9903 2.00000 50 -18.9667 2.00000 51 -18.9618 2.00000 52 -18.9603 2.00000 53 -18.9399 2.00000 54 -18.9363 2.00000 55 -18.9140 2.00000 56 -18.8868 2.00000 57 -18.8843 2.00000 58 -18.8788 2.00000 59 -18.7342 2.00000 60 -18.7333 2.00000 61 -18.6899 2.00000 62 -18.6870 2.00000 63 -13.4619 2.00000 64 -13.4602 2.00000 65 -13.1595 2.00000 66 -13.1586 2.00000 67 -12.9674 2.00000 68 -12.9666 2.00000 69 -12.8355 2.00000 70 -12.8325 2.00000 71 -11.5054 2.00000 72 -11.5051 2.00000 73 -11.4785 2.00000 74 -11.4749 2.00000 75 -11.4586 2.00000 76 -11.4585 2.00000 77 -11.2361 2.00000 78 -11.2324 2.00000 79 -11.2210 2.00000 80 -11.2207 2.00000 81 -11.2124 2.00000 82 -11.2019 2.00000 83 -11.1998 2.00000 84 -11.1908 2.00000 85 -11.1661 2.00000 86 -11.1653 2.00000 87 -11.1323 2.00000 88 -11.1279 2.00000 89 -11.1247 2.00000 90 -11.1202 2.00000 91 -11.1176 2.00000 92 -11.1138 2.00000 93 -11.0975 2.00000 94 -11.0967 2.00000 95 -9.3466 2.00000 96 -9.1268 2.00000 97 -9.1128 2.00000 98 -9.0869 2.00000 99 -9.0303 2.00000 100 -8.9848 2.00000 101 -8.9764 2.00000 102 -8.8754 2.00000 103 -8.8304 2.00000 104 -8.7146 2.00000 105 -8.3817 2.00000 106 -8.3748 2.00000 107 -8.0177 2.00000 108 -7.9989 2.00000 109 -7.9413 2.00000 110 -7.9319 2.00000 111 -7.8619 2.00000 112 -7.7983 2.00000 113 -7.7365 2.00000 114 -7.6722 2.00000 115 -7.6301 2.00000 116 -7.5487 2.00000 117 -7.5422 2.00000 118 -7.5283 2.00000 119 -7.4939 2.00000 120 -7.4694 2.00000 121 -7.3875 2.00000 122 -7.3807 2.00000 123 -7.3301 2.00000 124 -7.2113 2.00000 125 -7.0362 2.00000 126 -7.0017 2.00000 127 -6.8689 2.00000 128 -6.7885 2.00000 129 -6.7207 2.00000 130 -6.7080 2.00000 131 -6.6302 2.00000 132 -6.5972 2.00000 133 -6.5488 2.00000 134 -6.5195 2.00000 135 -6.5010 2.00000 136 -6.4186 2.00000 137 -6.3119 2.00000 138 -6.3030 2.00000 139 -6.3022 2.00000 140 -6.2960 2.00000 141 -6.2370 2.00000 142 -6.1845 2.00000 143 -6.1474 2.00000 144 -6.1195 2.00000 145 -5.9780 2.00000 146 -5.8945 2.00000 147 -5.7895 2.00000 148 -5.7580 2.00000 149 -5.7321 2.00000 150 -5.7129 2.00000 151 -5.7002 2.00000 152 -5.6019 2.00000 153 -5.3408 2.00000 154 -5.2496 2.00000 155 -5.0282 2.00000 156 -4.9822 2.00000 157 -4.9266 2.00000 158 -4.8300 2.00000 159 -4.7194 2.00000 160 -4.7015 2.00000 161 -4.6740 2.00000 162 -4.5270 2.00000 163 -4.4840 2.00000 164 -4.4117 2.00000 165 -4.3749 2.00000 166 -4.2438 2.00000 167 -4.1325 2.00000 168 -4.0062 2.00000 169 -3.9674 2.00000 170 -3.8430 2.00000 171 -3.7288 2.00000 172 -3.6479 2.00000 173 -3.5680 2.00000 174 -3.5242 2.00000 175 -3.4933 2.00000 176 -3.4552 2.00000 177 -3.4511 2.00000 178 -3.4367 2.00000 179 -3.4046 2.00000 180 -3.3536 2.00000 181 -3.1955 2.00000 182 -3.1659 2.00000 183 -3.1635 2.00000 184 -3.1577 2.00000 185 -3.1201 2.00000 186 -3.1182 2.00000 187 -3.1031 2.00000 188 -3.0798 2.00000 189 -3.0734 2.00000 190 -3.0579 2.00000 191 -3.0320 2.00000 192 -3.0186 2.00000 193 -2.9980 2.00000 194 -2.9932 2.00000 195 -2.9287 2.00000 196 -2.8447 2.00000 197 -2.8357 2.00000 198 -2.7721 2.00000 199 -2.7633 2.00000 200 -2.7523 2.00000 201 -2.7176 2.00000 202 -2.7012 2.00000 203 -2.6767 2.00000 204 -2.6672 2.00000 205 -2.6598 2.00000 206 -2.6154 2.00000 207 -2.5925 2.00000 208 -2.5573 2.00000 209 -2.4554 2.00000 210 -2.4371 2.00000 211 -2.4357 2.00000 212 -2.4116 2.00000 213 -2.3432 2.00000 214 -2.3357 2.00000 215 -2.3344 2.00000 216 -2.2460 2.00000 217 -2.2430 2.00000 218 -2.2094 2.00000 219 -2.2066 2.00000 220 -2.1557 2.00000 221 -2.1407 2.00000 222 -2.0781 2.00000 223 -2.0225 2.00000 224 -1.9059 2.00000 225 -1.8883 2.00000 226 -1.8863 2.00000 227 -1.8592 2.00000 228 -1.8528 2.00000 229 -1.7664 2.00000 230 -1.6995 2.00000 231 -1.6752 2.00000 232 -1.6610 2.00000 233 -1.6282 2.00000 234 -1.6267 2.00000 235 -1.6244 2.00000 236 -1.5655 2.00000 237 -1.5301 2.00000 238 -1.4811 2.00000 239 -1.4704 2.00000 240 -1.4560 2.00000 241 -1.3851 2.00000 242 -1.3554 2.00000 243 -1.3322 2.00000 244 -1.3226 2.00000 245 -1.1925 2.00000 246 -1.1791 2.00000 247 -1.0991 2.00000 248 -1.0908 2.00000 249 -1.0623 2.00000 250 -1.0530 2.00000 251 -1.0497 2.00000 252 -1.0460 2.00000 253 -1.0294 2.00000 254 -1.0246 2.00000 255 -1.0046 2.00000 256 -0.9716 2.00000 257 -0.8866 2.00000 258 -0.8853 2.00000 259 -0.8769 2.00000 260 -0.8719 2.00000 261 -0.8360 2.00000 262 -0.8093 2.00000 263 -0.7915 2.00000 264 -0.7862 2.00000 265 -0.7817 2.00000 266 -0.7732 2.00000 267 -0.7703 2.00000 268 -0.7493 2.00000 269 -0.7086 2.00000 270 -0.7074 2.00000 271 -0.6753 2.00000 272 -0.6613 2.00000 273 -0.6211 2.00000 274 -0.6181 2.00000 275 -0.5628 2.00000 276 -0.5251 2.00000 277 -0.5094 2.00000 278 -0.4712 2.00000 279 -0.4565 2.00000 280 -0.4168 2.00000 281 4.9335 0.00000 282 4.9986 0.00000 283 5.5319 0.00000 284 5.6960 0.00000 285 5.7161 0.00000 286 5.9471 0.00000 287 6.4243 0.00000 288 6.4561 0.00000 289 6.6418 0.00000 290 6.6490 0.00000 291 6.9625 0.00000 292 7.0536 0.00000 293 7.1467 0.00000 294 7.1676 0.00000 295 7.2019 0.00000 296 7.2233 0.00000 297 7.3831 0.00000 298 7.3968 0.00000 299 7.4393 0.00000 300 7.4844 0.00000 301 7.5961 0.00000 302 7.6762 0.00000 303 7.7121 0.00000 304 7.7602 0.00000 305 7.7963 0.00000 306 7.8117 0.00000 307 7.8523 0.00000 308 7.9060 0.00000 309 7.9111 0.00000 310 7.9258 0.00000 311 7.9741 0.00000 312 8.0438 0.00000 313 8.0576 0.00000 314 8.0695 0.00000 315 8.0873 0.00000 316 8.0984 0.00000 317 8.1451 0.00000 318 8.2054 0.00000 319 8.2173 0.00000 320 8.2305 0.00000 321 8.2516 0.00000 322 8.2870 0.00000 323 8.3382 0.00000 324 8.3394 0.00000 325 8.4121 0.00000 326 8.4607 0.00000 327 8.5768 0.00000 328 8.6154 0.00000 329 8.6185 0.00000 330 8.6574 0.00000 331 8.6603 0.00000 332 8.6651 0.00000 333 8.6770 0.00000 334 8.7176 0.00000 335 8.7287 0.00000 336 8.7686 0.00000 337 8.7729 0.00000 338 8.8499 0.00000 339 8.8575 0.00000 340 8.8714 0.00000 341 8.9654 0.00000 342 9.0780 0.00000 343 9.0859 0.00000 344 9.1171 0.00000 345 9.1757 0.00000 346 9.1786 0.00000 347 9.1797 0.00000 348 9.2031 0.00000 349 9.2213 0.00000 350 9.2257 0.00000 351 9.2440 0.00000 352 9.2737 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.153 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.153 -2.162 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.723 0.000 -0.000 -16.478 0.000 -0.000 -0.000 -0.001 0.000 -16.727 0.001 0.000 -16.481 0.001 -0.002 -0.003 -0.000 0.001 -16.725 -0.000 0.001 -16.479 -0.000 -0.000 -16.478 0.000 -0.000 -16.228 0.000 -0.000 -0.000 -0.001 0.000 -16.481 0.001 0.000 -16.231 0.001 -0.002 -0.003 -0.000 0.001 -16.479 -0.000 0.001 -16.230 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.010 -0.051 0.000 0.010 0.052 0.000 0.000 0.001 -0.001 0.001 -0.006 0.220 0.000 0.072 0.100 0.000 -0.064 -0.070 0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 3.382 0.000 0.000 -1.351 0.000 0.000 0.044 0.009 0.000 0.000 0.000 -0.010 0.072 0.000 3.232 -0.017 0.000 -1.241 0.025 0.000 0.000 0.034 -0.006 -0.011 -0.051 0.100 0.000 -0.017 3.300 0.000 0.025 -1.290 0.000 0.000 -0.031 -0.019 0.010 0.000 0.000 -1.351 0.000 0.000 1.332 0.000 0.000 -0.034 -0.008 0.000 0.000 0.000 0.010 -0.064 0.000 -1.241 0.025 0.000 1.259 -0.034 0.000 0.000 -0.028 0.009 0.010 0.052 -0.070 0.000 0.025 -1.290 0.000 -0.034 1.290 -0.000 0.000 0.024 0.017 -0.005 0.000 0.000 0.044 0.000 0.000 -0.034 0.000 -0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.034 -0.031 0.000 -0.028 0.024 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.001 0.000 -0.006 -0.019 0.000 0.009 0.017 0.000 0.000 0.002 0.003 -0.001 0.001 -0.000 0.000 -0.011 0.010 0.000 0.010 -0.005 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2950454 Edisp (eV): -12.15072 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1143.15861 1143.15861 1143.15861 Ewald -5089.85789 -7829.10872 -7946.60683 -0.00000 0.00000 180.67112 Hartree 5858.47915 4031.82012 4266.59973 -0.00003 0.00001 176.40007 E(xc) -2508.50796 -2513.64178 -2514.96829 0.00015 0.00001 0.50810 Local -8939.50099 -4604.56107 -4778.03427 0.00191 0.00003 -366.92828 n-local -689.73709 -696.15435 -699.41386 -0.01246 -0.00088 -1.31996 augment 151.76954 166.33740 168.67001 -0.00270 -0.00009 1.35407 Kinetic 10084.15174 10320.25312 10374.79234 0.06176 0.00657 8.78293 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.16989 -13.47558 -14.15032 -0.00000 0.00000 -0.00813 ------------------------------------------------------------------------------------- Total -3.21479 4.62775 0.04712 0.00000 0.00000 -0.54008 in kB -3.40992 4.90865 0.04998 0.00000 0.00000 -0.57286 external pressure = 0.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1510.49 direct lattice vectors reciprocal lattice vectors 19.560633203 0.000000000 0.092969050 0.051103559 -0.061059101 0.004109288 9.780316602 8.188787455 0.046484525 0.000000000 0.122118202 0.000000000 -0.757993790 0.000000000 9.426494057 -0.000504010 0.000000000 0.106043451 length of vectors 19.560854137 12.755900345 9.456920471 0.079728751 0.122118202 0.106044649 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.140E+03 -.484E-06 0.518E+02 0.138E+03 0.112E-10 -.521E+02 0.127E+01 -.136E-19 0.305E+00 0.788E-02 0.269E-06 -.870E-03 0.140E+03 0.484E-06 -.518E+02 -.138E+03 -.108E-10 0.521E+02 -.127E+01 0.136E-19 -.305E+00 -.788E-02 -.269E-06 0.870E-03 -.148E+03 -.133E-05 0.586E+02 0.147E+03 -.369E-11 -.586E+02 0.103E+01 0.000E+00 -.616E-01 0.175E-01 -.343E-07 -.128E-02 0.148E+03 0.133E-05 -.586E+02 -.147E+03 0.525E-11 0.586E+02 -.103E+01 0.000E+00 0.616E-01 -.175E-01 0.343E-07 0.128E-02 -.359E+02 -.874E+02 -.623E+02 0.353E+02 0.864E+02 0.627E+02 0.465E+00 0.932E+00 -.302E+00 0.740E-02 -.717E-03 -.187E-02 0.359E+02 -.874E+02 0.623E+02 -.353E+02 0.864E+02 -.627E+02 -.465E+00 0.932E+00 0.302E+00 -.740E-02 -.717E-03 0.187E-02 0.359E+02 0.874E+02 0.623E+02 -.353E+02 -.864E+02 -.627E+02 -.465E+00 -.932E+00 0.302E+00 -.740E-02 0.717E-03 0.187E-02 -.359E+02 0.874E+02 -.623E+02 0.353E+02 -.864E+02 0.627E+02 0.465E+00 -.932E+00 -.302E+00 0.740E-02 0.717E-03 -.187E-02 -.253E-13 -.169E-13 -.277E-11 0.279E-12 -.132E-12 -.235E-12 0.181E-24 0.000E+00 0.000E+00 -.980E-13 0.193E-12 -.708E-12 0.260E-13 -.728E-15 0.148E-13 0.596E-12 0.147E-12 -.109E-11 -.207E-23 0.000E+00 0.000E+00 -.942E-12 -.280E-12 -.235E-12 -.199E-13 -.378E-13 -.115E-13 -.363E-12 -.758E-13 -.981E-13 0.258E-24 0.000E+00 0.000E+00 0.362E-12 0.197E-12 -.117E-12 -.840E-12 -.105E-12 0.217E-11 0.515E-13 0.311E-12 0.628E-12 -.207E-24 0.000E+00 0.000E+00 0.988E-13 -.462E-12 0.425E-12 -.123E+00 0.234E+01 -.317E+01 -.410E-01 -.192E+01 0.275E+01 0.183E+00 -.207E+00 0.327E+00 -.199E-03 0.181E-02 0.140E-03 0.123E+00 0.234E+01 0.317E+01 0.410E-01 -.192E+01 -.275E+01 -.183E+00 -.207E+00 -.327E+00 0.199E-03 0.181E-02 -.140E-03 0.123E+00 -.234E+01 0.317E+01 0.410E-01 0.192E+01 -.275E+01 -.183E+00 0.207E+00 -.327E+00 0.199E-03 -.181E-02 -.140E-03 -.123E+00 -.234E+01 -.317E+01 -.410E-01 0.192E+01 0.275E+01 0.183E+00 0.207E+00 0.327E+00 -.199E-03 -.181E-02 0.140E-03 -.519E+02 -.542E+01 -.173E+01 0.505E+02 0.394E+01 0.919E+00 0.168E+01 0.173E+01 0.676E+00 0.829E-02 -.109E-02 0.101E-02 0.519E+02 -.542E+01 0.173E+01 -.505E+02 0.394E+01 -.919E+00 -.168E+01 0.173E+01 -.676E+00 -.829E-02 -.109E-02 -.101E-02 0.519E+02 0.542E+01 0.173E+01 -.505E+02 -.394E+01 -.919E+00 -.168E+01 -.173E+01 -.676E+00 -.829E-02 0.109E-02 -.101E-02 -.519E+02 0.542E+01 -.173E+01 0.505E+02 -.394E+01 0.919E+00 0.168E+01 -.173E+01 0.676E+00 0.829E-02 0.109E-02 0.101E-02 0.585E+02 0.477E+01 0.873E+01 -.604E+02 -.383E+01 -.736E+01 0.154E+01 -.691E+00 -.116E+01 -.112E-01 0.820E-02 0.532E-03 -.585E+02 0.477E+01 -.873E+01 0.604E+02 -.383E+01 0.736E+01 -.154E+01 -.691E+00 0.116E+01 0.112E-01 0.820E-02 -.532E-03 -.585E+02 -.477E+01 -.873E+01 0.604E+02 0.383E+01 0.736E+01 -.154E+01 0.691E+00 0.116E+01 0.112E-01 -.820E-02 -.532E-03 0.585E+02 -.477E+01 0.873E+01 -.604E+02 0.383E+01 -.736E+01 0.154E+01 0.691E+00 -.116E+01 -.112E-01 -.820E-02 0.532E-03 0.938E+01 0.253E-05 -.572E+02 -.966E+01 -.420E-11 0.574E+02 0.234E+00 0.136E-19 -.219E+00 0.754E-02 -.176E-06 0.170E-02 -.938E+01 -.253E-05 0.572E+02 0.966E+01 0.475E-11 -.574E+02 -.234E+00 -.136E-19 0.219E+00 -.754E-02 0.176E-06 -.170E-02 0.405E+01 0.322E-05 0.796E+02 -.401E+01 -.162E-11 -.801E+02 -.136E+00 0.000E+00 0.434E+00 0.119E-01 -.389E-06 -.131E-02 -.405E+01 -.322E-05 -.796E+02 0.401E+01 0.182E-11 0.801E+02 0.136E+00 0.000E+00 -.434E+00 -.119E-01 0.389E-06 0.131E-02 0.909E+01 -.797E+02 0.298E+02 -.918E+01 0.799E+02 -.302E+02 0.155E+00 -.446E-01 0.381E+00 0.435E-02 0.815E-03 0.239E-02 -.909E+01 -.797E+02 -.298E+02 0.918E+01 0.799E+02 0.302E+02 -.155E+00 -.446E-01 -.381E+00 -.435E-02 0.815E-03 -.239E-02 -.909E+01 0.797E+02 -.298E+02 0.918E+01 -.799E+02 0.302E+02 -.155E+00 0.446E-01 -.381E+00 -.435E-02 -.815E-03 -.239E-02 0.909E+01 0.797E+02 0.298E+02 -.918E+01 -.799E+02 -.302E+02 0.155E+00 0.446E-01 0.381E+00 0.435E-02 -.815E-03 0.239E-02 0.140E+02 -.189E+03 0.121E+03 -.245E+02 0.223E+03 -.144E+03 0.106E+02 -.341E+02 0.229E+02 0.853E-02 0.306E-02 0.757E-03 -.140E+02 -.189E+03 -.121E+03 0.245E+02 0.223E+03 0.144E+03 -.106E+02 -.341E+02 -.229E+02 -.853E-02 0.306E-02 -.756E-03 -.140E+02 0.189E+03 -.121E+03 0.245E+02 -.223E+03 0.144E+03 -.106E+02 0.341E+02 -.229E+02 -.853E-02 -.306E-02 -.757E-03 0.140E+02 0.189E+03 0.121E+03 -.245E+02 -.223E+03 -.144E+03 0.106E+02 0.341E+02 0.229E+02 0.853E-02 -.306E-02 0.756E-03 0.109E+02 0.195E+03 0.130E+03 -.204E+02 -.229E+03 -.156E+03 0.933E+01 0.338E+02 0.260E+02 0.811E-02 0.439E-02 -.114E-02 -.109E+02 0.195E+03 -.130E+03 0.204E+02 -.229E+03 0.156E+03 -.933E+01 0.338E+02 -.260E+02 -.811E-02 0.439E-02 0.114E-02 -.109E+02 -.195E+03 -.130E+03 0.204E+02 0.229E+03 0.156E+03 -.933E+01 -.338E+02 -.260E+02 -.811E-02 -.439E-02 0.114E-02 0.109E+02 -.195E+03 0.130E+03 -.204E+02 0.229E+03 -.156E+03 0.933E+01 -.338E+02 0.260E+02 0.811E-02 -.439E-02 -.114E-02 0.324E+02 0.277E+02 -.217E+03 -.449E+02 -.333E+02 0.256E+03 0.125E+02 0.567E+01 -.394E+02 0.617E-02 0.470E-02 0.363E-02 -.324E+02 0.277E+02 0.217E+03 0.449E+02 -.333E+02 -.256E+03 -.125E+02 0.567E+01 0.394E+02 -.617E-02 0.470E-02 -.363E-02 -.324E+02 -.277E+02 0.217E+03 0.449E+02 0.333E+02 -.256E+03 -.125E+02 -.567E+01 0.394E+02 -.617E-02 -.470E-02 -.363E-02 0.324E+02 -.277E+02 -.217E+03 -.449E+02 0.333E+02 0.256E+03 0.125E+02 -.567E+01 -.394E+02 0.617E-02 -.470E-02 0.363E-02 -.228E+01 -.210E+03 0.873E+02 -.601E+01 0.246E+03 -.102E+03 0.841E+01 -.360E+02 0.150E+02 0.565E-02 0.122E-03 -.117E-02 0.228E+01 -.210E+03 -.873E+02 0.601E+01 0.246E+03 0.102E+03 -.841E+01 -.360E+02 -.150E+02 -.565E-02 0.121E-03 0.117E-02 0.228E+01 0.210E+03 -.873E+02 0.601E+01 -.246E+03 0.102E+03 -.841E+01 0.360E+02 -.150E+02 -.565E-02 -.122E-03 0.117E-02 -.228E+01 0.210E+03 0.873E+02 -.601E+01 -.246E+03 -.102E+03 0.841E+01 0.360E+02 0.150E+02 0.565E-02 -.121E-03 -.117E-02 0.102E+02 0.204E+03 0.102E+03 -.203E+02 -.239E+03 -.119E+03 0.101E+02 0.342E+02 0.169E+02 0.627E-02 -.267E-02 -.658E-03 -.102E+02 0.204E+03 -.102E+03 0.203E+02 -.239E+03 0.119E+03 -.101E+02 0.342E+02 -.169E+02 -.627E-02 -.267E-02 0.659E-03 -.102E+02 -.204E+03 -.102E+03 0.203E+02 0.239E+03 0.119E+03 -.101E+02 -.342E+02 -.169E+02 -.627E-02 0.267E-02 0.658E-03 0.102E+02 -.204E+03 0.102E+03 -.203E+02 0.239E+03 -.119E+03 0.101E+02 -.342E+02 0.169E+02 0.627E-02 0.267E-02 -.659E-03 0.210E+02 -.165E+02 -.218E+03 -.328E+02 0.211E+02 0.255E+03 0.118E+02 -.464E+01 -.370E+02 0.100E-01 0.292E-02 0.688E-02 -.210E+02 -.165E+02 0.218E+03 0.328E+02 0.211E+02 -.255E+03 -.118E+02 -.464E+01 0.370E+02 -.100E-01 0.292E-02 -.688E-02 -.210E+02 0.165E+02 0.218E+03 0.328E+02 -.211E+02 -.255E+03 -.118E+02 0.464E+01 0.370E+02 -.100E-01 -.292E-02 -.688E-02 0.210E+02 0.165E+02 -.218E+03 -.328E+02 -.211E+02 0.255E+03 0.118E+02 0.464E+01 -.370E+02 0.100E-01 -.292E-02 0.688E-02 -.244E+03 -.486E+02 -.860E+01 0.284E+03 0.549E+02 0.117E+02 -.398E+02 -.627E+01 -.293E+01 0.791E-02 0.239E-02 0.690E-03 0.244E+03 -.486E+02 0.860E+01 -.284E+03 0.549E+02 -.117E+02 0.398E+02 -.627E+01 0.293E+01 -.791E-02 0.239E-02 -.690E-03 0.244E+03 0.486E+02 0.860E+01 -.284E+03 -.549E+02 -.117E+02 0.398E+02 0.627E+01 0.293E+01 -.791E-02 -.239E-02 -.690E-03 -.244E+03 0.486E+02 -.860E+01 0.284E+03 -.549E+02 0.117E+02 -.398E+02 0.627E+01 -.293E+01 0.791E-02 -.239E-02 0.690E-03 -.277E+03 0.189E+02 -.144E+01 0.323E+03 -.194E+02 0.258E+01 -.464E+02 0.485E+00 -.110E+01 0.129E-01 0.165E-02 0.109E-02 0.277E+03 0.189E+02 0.144E+01 -.323E+03 -.194E+02 -.258E+01 0.464E+02 0.485E+00 0.110E+01 -.129E-01 0.165E-02 -.109E-02 0.277E+03 -.189E+02 0.144E+01 -.323E+03 0.194E+02 -.258E+01 0.464E+02 -.485E+00 0.110E+01 -.129E-01 -.165E-02 -.109E-02 -.277E+03 -.189E+02 -.144E+01 0.323E+03 0.194E+02 0.258E+01 -.464E+02 -.485E+00 -.110E+01 0.129E-01 -.165E-02 0.109E-02 -.134E+02 -.585E-06 -.103E+03 -.148E+00 -.366E-11 0.670E+02 0.133E+02 0.000E+00 0.361E+02 0.920E-02 0.200E-06 0.714E-02 0.134E+02 0.585E-06 0.103E+03 0.148E+00 0.450E-11 -.670E+02 -.133E+02 0.000E+00 -.361E+02 -.920E-02 -.200E-06 -.714E-02 0.223E+02 0.235E-05 -.827E+02 -.254E+02 -.145E-11 0.481E+02 0.288E+01 0.000E+00 0.352E+02 0.809E-02 -.275E-06 0.918E-03 -.223E+02 -.235E-05 0.827E+02 0.254E+02 0.579E-12 -.481E+02 -.288E+01 0.000E+00 -.352E+02 -.809E-02 0.275E-06 -.918E-03 0.258E+02 0.563E+02 0.350E+01 -.300E+02 -.225E+02 -.121E+02 0.425E+01 -.338E+02 0.859E+01 0.806E-02 0.523E-02 0.228E-02 -.258E+02 0.563E+02 -.350E+01 0.300E+02 -.225E+02 0.121E+02 -.425E+01 -.338E+02 -.859E+01 -.806E-02 0.523E-02 -.228E-02 -.258E+02 -.563E+02 -.350E+01 0.300E+02 0.225E+02 0.121E+02 -.425E+01 0.338E+02 -.859E+01 -.806E-02 -.523E-02 -.228E-02 0.258E+02 -.563E+02 0.350E+01 -.300E+02 0.225E+02 -.121E+02 0.425E+01 0.338E+02 0.859E+01 0.806E-02 -.523E-02 0.228E-02 -.950E+01 -.923E+02 0.105E+03 -.836E+01 0.669E+02 -.131E+03 0.175E+02 0.256E+02 0.261E+02 0.180E-02 -.998E-03 0.905E-02 0.950E+01 -.923E+02 -.105E+03 0.836E+01 0.669E+02 0.131E+03 -.175E+02 0.256E+02 -.261E+02 -.180E-02 -.998E-03 -.905E-02 0.950E+01 0.923E+02 -.105E+03 0.836E+01 -.669E+02 0.131E+03 -.175E+02 -.256E+02 -.261E+02 -.180E-02 0.998E-03 -.905E-02 -.950E+01 0.923E+02 0.105E+03 -.836E+01 -.669E+02 -.131E+03 0.175E+02 -.256E+02 0.261E+02 0.180E-02 0.998E-03 0.905E-02 -.254E+02 0.716E+02 0.115E+03 0.189E+02 -.377E+02 -.138E+03 0.619E+01 -.336E+02 0.221E+02 0.241E-02 0.224E-01 0.683E-02 0.254E+02 0.716E+02 -.115E+03 -.189E+02 -.377E+02 0.138E+03 -.619E+01 -.336E+02 -.221E+02 -.242E-02 0.224E-01 -.683E-02 0.254E+02 -.716E+02 -.115E+03 -.189E+02 0.377E+02 0.138E+03 -.619E+01 0.336E+02 -.221E+02 -.241E-02 -.224E-01 -.683E-02 -.254E+02 -.716E+02 0.115E+03 0.189E+02 0.377E+02 -.138E+03 0.619E+01 0.336E+02 0.221E+02 0.242E-02 -.224E-01 0.683E-02 -.181E+02 0.429E+02 -.361E+02 0.397E+02 -.216E+02 0.500E+02 -.216E+02 -.213E+02 -.139E+02 0.613E-02 0.564E-02 -.248E-02 0.181E+02 0.429E+02 0.361E+02 -.397E+02 -.216E+02 -.500E+02 0.216E+02 -.213E+02 0.139E+02 -.613E-02 0.564E-02 0.248E-02 0.181E+02 -.429E+02 0.361E+02 -.397E+02 0.216E+02 -.500E+02 0.216E+02 0.213E+02 0.139E+02 -.613E-02 -.564E-02 0.248E-02 -.181E+02 -.429E+02 -.361E+02 0.397E+02 0.216E+02 0.500E+02 -.216E+02 0.213E+02 -.139E+02 0.613E-02 -.564E-02 -.248E-02 0.704E+01 -.448E-06 -.538E+02 -.344E+02 -.566E-11 0.330E+02 0.275E+02 0.000E+00 0.209E+02 0.127E-01 -.408E-07 0.377E-03 -.704E+01 0.448E-06 0.538E+02 0.344E+02 0.565E-11 -.330E+02 -.275E+02 0.000E+00 -.209E+02 -.127E-01 0.408E-07 -.377E-03 -.766E+02 -.206E-05 -.381E+02 0.851E+02 -.853E-12 0.397E+02 -.802E+01 0.847E-21 -.153E+01 0.197E-02 -.441E-08 0.259E-03 0.766E+02 0.206E-05 0.381E+02 -.851E+02 0.993E-12 -.397E+02 0.802E+01 -.847E-21 0.153E+01 -.197E-02 0.441E-08 -.259E-03 0.336E+02 -.986E-06 -.886E+02 -.378E+02 -.309E-12 0.961E+02 0.427E+01 -.339E-20 -.727E+01 0.947E-03 0.811E-07 -.294E-03 -.336E+02 0.986E-06 0.886E+02 0.378E+02 0.421E-12 -.961E+02 -.427E+01 0.339E-20 0.727E+01 -.947E-03 -.811E-07 0.294E-03 -.454E+02 -.158E-05 -.328E+02 0.513E+02 -.588E-12 0.350E+02 -.593E+01 -.169E-20 -.222E+01 0.513E-03 -.559E-07 -.733E-03 0.454E+02 0.158E-05 0.328E+02 -.513E+02 0.460E-12 -.350E+02 0.593E+01 0.169E-20 0.222E+01 -.513E-03 0.559E-07 0.733E-03 0.519E+02 -.258E-06 -.819E+02 -.567E+02 -.555E-12 0.879E+02 0.494E+01 -.212E-21 -.636E+01 0.436E-03 0.363E-08 -.114E-02 -.519E+02 0.258E-06 0.819E+02 0.567E+02 0.396E-12 -.879E+02 -.494E+01 0.212E-21 0.636E+01 -.436E-03 -.363E-08 0.114E-02 -.389E+02 0.308E+02 -.455E+02 0.435E+02 -.330E+02 0.503E+02 -.471E+01 0.220E+01 -.483E+01 0.370E-03 0.420E-03 -.695E-04 0.389E+02 0.308E+02 0.455E+02 -.435E+02 -.330E+02 -.503E+02 0.471E+01 0.220E+01 0.483E+01 -.370E-03 0.420E-03 0.695E-04 0.389E+02 -.308E+02 0.455E+02 -.435E+02 0.330E+02 -.503E+02 0.471E+01 -.220E+01 0.483E+01 -.370E-03 -.420E-03 0.695E-04 -.389E+02 -.308E+02 -.455E+02 0.435E+02 0.330E+02 0.503E+02 -.471E+01 -.220E+01 -.483E+01 0.370E-03 -.420E-03 -.695E-04 0.438E+02 0.663E+02 0.210E+02 -.483E+02 -.724E+02 -.229E+02 0.456E+01 0.609E+01 0.194E+01 0.196E-02 0.687E-03 0.180E-03 -.438E+02 0.663E+02 -.210E+02 0.483E+02 -.724E+02 0.229E+02 -.456E+01 0.609E+01 -.194E+01 -.196E-02 0.687E-03 -.180E-03 -.438E+02 -.663E+02 -.210E+02 0.483E+02 0.724E+02 0.229E+02 -.456E+01 -.609E+01 -.194E+01 -.196E-02 -.687E-03 -.180E-03 0.438E+02 -.663E+02 0.210E+02 -.483E+02 0.724E+02 -.229E+02 0.456E+01 -.609E+01 0.194E+01 0.196E-02 -.687E-03 0.180E-03 -.704E+02 -.323E+02 0.158E+02 0.781E+02 0.336E+02 -.164E+02 -.752E+01 -.139E+01 0.553E+00 0.174E-02 -.588E-04 0.525E-03 0.704E+02 -.323E+02 -.158E+02 -.781E+02 0.336E+02 0.164E+02 0.752E+01 -.139E+01 -.553E+00 -.174E-02 -.588E-04 -.525E-03 0.704E+02 0.323E+02 -.158E+02 -.781E+02 -.336E+02 0.164E+02 0.752E+01 0.139E+01 -.553E+00 -.174E-02 0.588E-04 -.525E-03 -.704E+02 0.323E+02 0.158E+02 0.781E+02 -.336E+02 -.164E+02 -.752E+01 0.139E+01 0.553E+00 0.174E-02 0.588E-04 0.525E-03 0.224E+02 -.556E+02 -.185E+02 -.257E+02 0.607E+02 0.234E+02 0.346E+01 -.532E+01 -.485E+01 0.358E-03 -.693E-03 0.445E-03 -.224E+02 -.556E+02 0.185E+02 0.257E+02 0.607E+02 -.234E+02 -.346E+01 -.532E+01 0.485E+01 -.358E-03 -.693E-03 -.445E-03 -.224E+02 0.556E+02 0.185E+02 0.257E+02 -.607E+02 -.234E+02 -.346E+01 0.532E+01 0.485E+01 -.358E-03 0.693E-03 -.445E-03 0.224E+02 0.556E+02 -.185E+02 -.257E+02 -.607E+02 0.234E+02 0.346E+01 0.532E+01 -.485E+01 0.358E-03 0.693E-03 0.445E-03 -.685E+02 0.493E+02 0.191E+02 0.760E+02 -.538E+02 -.196E+02 -.716E+01 0.422E+01 0.507E+00 0.273E-02 0.797E-03 0.189E-03 0.685E+02 0.493E+02 -.191E+02 -.760E+02 -.538E+02 0.196E+02 0.716E+01 0.422E+01 -.507E+00 -.273E-02 0.798E-03 -.189E-03 0.685E+02 -.493E+02 -.191E+02 -.760E+02 0.538E+02 0.196E+02 0.716E+01 -.422E+01 -.507E+00 -.273E-02 -.797E-03 -.189E-03 -.685E+02 -.493E+02 0.191E+02 0.760E+02 0.538E+02 -.196E+02 -.716E+01 -.422E+01 0.507E+00 0.273E-02 -.798E-03 0.189E-03 0.451E+02 0.492E+02 -.955E+01 -.508E+02 -.539E+02 0.140E+02 0.567E+01 0.450E+01 -.417E+01 -.647E-03 0.146E-02 0.480E-03 -.451E+02 0.492E+02 0.955E+01 0.508E+02 -.539E+02 -.140E+02 -.567E+01 0.450E+01 0.417E+01 0.647E-03 0.146E-02 -.480E-03 -.451E+02 -.492E+02 0.955E+01 0.508E+02 0.539E+02 -.140E+02 -.567E+01 -.450E+01 0.417E+01 0.647E-03 -.146E-02 -.480E-03 0.451E+02 -.492E+02 -.955E+01 -.508E+02 0.539E+02 0.140E+02 0.567E+01 -.450E+01 -.417E+01 -.647E-03 -.146E-02 0.480E-03 -.249E+01 0.826E+02 -.144E+01 0.317E+01 -.904E+02 0.605E+00 -.677E+00 0.777E+01 0.855E+00 0.138E-02 0.929E-03 0.139E-03 0.249E+01 0.826E+02 0.144E+01 -.317E+01 -.904E+02 -.605E+00 0.677E+00 0.777E+01 -.855E+00 -.138E-02 0.929E-03 -.139E-03 0.249E+01 -.826E+02 0.144E+01 -.317E+01 0.904E+02 -.605E+00 0.677E+00 -.777E+01 -.855E+00 -.138E-02 -.929E-03 -.139E-03 -.249E+01 -.826E+02 -.144E+01 0.317E+01 0.904E+02 0.605E+00 -.677E+00 -.777E+01 0.855E+00 0.138E-02 -.929E-03 0.139E-03 0.449E+02 -.128E+02 0.202E+02 -.516E+02 0.148E+02 -.239E+02 0.672E+01 -.210E+01 0.369E+01 0.245E-02 0.679E-03 0.426E-03 -.449E+02 -.128E+02 -.202E+02 0.516E+02 0.148E+02 0.239E+02 -.672E+01 -.210E+01 -.369E+01 -.245E-02 0.679E-03 -.426E-03 -.449E+02 0.128E+02 -.202E+02 0.516E+02 -.148E+02 0.239E+02 -.672E+01 0.210E+01 -.369E+01 -.245E-02 -.679E-03 -.426E-03 0.449E+02 0.128E+02 0.202E+02 -.516E+02 -.148E+02 -.239E+02 0.672E+01 0.210E+01 0.369E+01 0.245E-02 -.679E-03 0.426E-03 -.616E+02 -.238E-05 0.185E+02 0.686E+02 -.388E-12 -.212E+02 -.699E+01 0.000E+00 0.270E+01 0.318E-03 0.318E-08 0.120E-03 0.616E+02 0.238E-05 -.185E+02 -.686E+02 0.381E-12 0.212E+02 0.699E+01 0.000E+00 -.270E+01 -.318E-03 -.318E-08 -.120E-03 0.589E+01 0.429E-06 -.800E+02 -.585E+01 -.507E-12 0.881E+02 0.179E-01 0.000E+00 -.810E+01 0.156E-02 -.927E-08 0.394E-03 -.589E+01 -.429E-06 0.800E+02 0.585E+01 0.121E-11 -.881E+02 -.179E-01 0.000E+00 0.810E+01 -.156E-02 0.927E-08 -.394E-03 ----------------------------------------------------------------------------------------------- -.457E-10 -.193E-09 0.174E-10 0.485E-12 -.653E-12 -.256E-12 -.142E-13 -.329E-13 -.266E-13 -.470E-11 0.665E-11 -.169E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25621 0.00000 4.02424 0.012750 0.000000 0.033214 5.54643 0.00000 5.49522 -0.012750 0.000000 -0.033214 3.08367 0.00000 8.86508 0.021107 0.000000 -0.037072 15.71897 0.00000 0.65438 -0.021107 0.000000 0.037072 22.73136 5.02291 8.06596 -0.043682 0.004968 0.043987 15.63191 5.02291 1.54647 0.043682 0.004968 -0.043987 5.85160 3.16588 1.49999 0.043682 -0.004968 -0.043987 12.95104 3.16588 8.01948 -0.043682 -0.004968 0.043987 9.40132 0.00000 4.75973 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.51116 4.09439 4.73649 0.000000 0.000000 -0.000000 14.29148 4.09439 4.78297 0.000000 0.000000 -0.000000 19.36303 4.05738 2.42953 0.023396 0.232737 -0.100931 19.00024 4.05738 7.18290 -0.023396 0.232737 0.100931 9.21993 4.13141 7.13642 -0.023396 -0.232737 0.100931 9.58271 4.13141 2.38304 0.023396 -0.232737 -0.100931 21.07184 5.43653 4.97984 0.167563 0.240735 -0.142969 17.29143 5.43653 4.63259 -0.167563 0.240735 0.142969 7.51111 2.75226 4.58611 -0.167563 -0.240735 0.142969 11.29153 2.75226 4.93336 0.167563 -0.240735 -0.142969 16.86852 2.72896 9.37104 -0.349686 0.258421 0.204804 21.49475 2.72896 0.24139 0.349686 0.258421 -0.204804 11.71444 5.45983 0.19490 0.349686 -0.258421 -0.204804 7.08820 5.45983 9.32456 -0.349686 -0.258421 0.204804 3.92290 0.00000 2.60982 -0.033021 0.000000 0.027668 14.87974 0.00000 6.90964 0.033021 0.000000 -0.027668 2.20718 0.00000 5.84617 -0.094512 0.000000 -0.058633 16.59546 0.00000 3.67330 0.094512 0.000000 0.058633 22.93352 6.39990 1.40189 0.040890 0.028183 0.013750 15.42976 6.39990 8.21054 -0.040890 0.028183 -0.013750 5.64944 1.78889 8.16405 -0.040890 -0.028183 -0.013750 13.15320 1.78889 1.35541 0.040890 -0.028183 0.013750 20.28142 3.78919 8.74795 -0.070743 0.152520 -0.116215 18.08185 3.78919 0.86448 0.070743 0.152520 0.116215 8.30153 4.39960 0.81800 0.070743 -0.152520 0.116215 10.50111 4.39960 8.70147 -0.070743 -0.152520 -0.116215 20.66183 4.41566 4.01572 -0.145633 -0.292900 -0.316249 17.70144 4.41566 5.59672 0.145633 -0.292900 0.316249 7.92113 3.77313 5.55023 0.145633 0.292900 0.316249 10.88151 3.77313 3.96923 -0.145633 0.292900 -0.316249 20.51874 5.13946 6.31777 0.022797 0.043929 0.286726 17.84453 5.13946 3.29466 -0.022797 0.043929 -0.286726 8.06421 3.04933 3.24817 -0.022797 -0.043929 -0.286726 10.73843 3.04933 6.27129 0.022797 -0.043929 0.286726 20.63301 6.79027 4.54306 0.057230 0.111539 -0.056141 17.73027 6.79027 5.06938 -0.057230 0.111539 0.056141 7.94995 1.39852 5.02289 -0.057230 -0.111539 0.056141 10.85269 1.39852 4.49657 0.057230 -0.111539 -0.056141 20.23524 1.41468 9.18934 -0.155313 -0.565728 -0.098184 18.12804 1.41468 0.42309 0.155313 -0.565728 0.098184 8.34772 6.77411 0.37661 0.155313 0.565728 0.098184 10.45492 6.77411 9.14285 -0.155313 0.565728 -0.098184 20.95301 2.99413 1.60774 -0.062289 -0.001103 0.418147 17.41026 2.99413 8.00470 0.062289 -0.001103 -0.418147 7.62994 5.19465 7.95821 0.062289 0.001103 -0.418147 11.17270 5.19465 1.56125 -0.062289 0.001103 0.418147 22.56656 5.47871 5.06756 -0.094219 0.044003 0.127310 15.79671 5.47871 4.54488 0.094219 0.044003 -0.127310 6.01640 2.71007 4.49839 0.094219 -0.044003 -0.127310 12.78624 2.71007 5.02107 -0.094219 -0.044003 0.127310 3.40988 2.70636 0.18287 -0.092209 -0.073840 0.063550 15.39276 2.70636 9.33659 0.092209 -0.073840 -0.063550 25.17307 5.48243 9.38308 0.092209 0.073840 -0.063550 13.19020 5.48243 0.22935 -0.092209 0.073840 0.063550 0.64119 0.00000 2.07307 -0.257301 0.000000 0.037159 18.16145 0.00000 7.44639 0.257301 0.000000 -0.037159 9.71718 0.00000 6.87707 -0.211819 0.000000 0.489410 9.08546 0.00000 2.64239 0.211819 0.000000 -0.489410 3.65134 2.82814 6.18352 0.012090 -0.020869 0.001453 15.15130 2.82814 3.33594 -0.012090 -0.020869 -0.001453 24.93162 5.36065 3.38242 -0.012090 0.020869 -0.001453 13.43165 5.36065 6.23001 0.012090 0.020869 0.001453 19.95167 5.80661 1.50339 -0.323112 0.181440 0.313350 18.41161 5.80661 8.10904 0.323112 0.181440 -0.313350 8.63129 2.38218 8.06255 0.323112 -0.181440 -0.313350 10.17135 2.38218 1.45691 -0.323112 -0.181440 0.313350 19.49360 2.27521 6.26829 -0.315631 0.394574 -0.086544 18.86967 2.27521 3.34414 0.315631 0.394574 0.086544 9.08936 5.91358 3.29766 0.315631 -0.394574 0.086544 9.71328 5.91358 6.22180 -0.315631 -0.394574 -0.086544 3.58679 3.05775 3.22478 -0.057582 0.066775 0.036382 15.21585 3.05775 6.29468 0.057582 0.066775 -0.036382 24.99617 5.13103 6.34117 0.057582 -0.066775 -0.036382 13.36710 5.13103 3.27126 -0.057582 -0.066775 0.036382 12.00354 0.00000 7.97291 0.190724 0.000000 0.115854 6.79910 0.00000 1.54655 -0.190724 0.000000 -0.115854 1.59976 0.00000 2.28125 0.397770 0.000000 0.041259 17.20288 0.00000 7.23821 -0.397770 0.000000 -0.041259 0.16403 0.00000 2.92030 0.000348 0.000000 0.184694 18.63861 0.00000 6.59916 -0.000348 0.000000 -0.184694 10.66643 0.00000 7.26722 -0.120698 0.000000 -0.102465 8.13621 0.00000 2.25224 0.120698 0.000000 0.102465 9.12241 0.00000 7.65992 0.189184 0.000000 -0.410514 9.68023 0.00000 1.85954 -0.189184 0.000000 0.410514 4.31238 2.49161 6.86356 -0.051663 0.010882 -0.046897 14.49026 2.49161 2.65590 0.051663 0.010882 0.046897 24.27058 5.69718 2.70239 0.051663 -0.010882 0.046897 14.09269 5.69718 6.91005 -0.051663 -0.010882 -0.046897 3.09124 2.04987 5.94887 0.075651 0.045468 0.014312 15.71140 2.04987 3.57060 -0.075651 0.045468 -0.014312 25.49172 6.13892 3.61708 -0.075651 -0.045468 -0.014312 12.87155 6.13892 5.99535 0.075651 -0.045468 0.014312 20.92051 6.00590 1.45596 0.143047 -0.071440 0.038963 17.44277 6.00590 8.15647 -0.143047 -0.071440 -0.038963 7.66245 2.18289 8.10999 -0.143047 0.071440 -0.038963 11.14019 2.18289 1.40948 0.143047 0.071440 0.038963 19.55412 6.47809 2.10157 0.126643 -0.206794 0.064530 18.80916 6.47809 7.51086 -0.126643 -0.206794 -0.064530 9.02884 1.71070 7.46437 -0.126643 0.206794 -0.064530 9.77380 1.71070 2.05509 0.126643 0.206794 0.064530 20.32311 1.76834 6.22848 0.330662 -0.218680 0.041400 18.04016 1.76834 3.38395 -0.330662 -0.218680 -0.041400 8.25985 6.42044 3.33747 -0.330662 0.218680 -0.041400 10.54279 6.42044 6.18199 0.330662 0.218680 0.041400 18.85502 1.72548 6.75421 -0.075393 -0.185425 0.288962 19.50825 1.72548 2.85822 0.075393 -0.185425 -0.288962 9.72793 6.46331 2.81174 0.075393 0.185425 -0.288962 9.07470 6.46331 6.70772 -0.075393 0.185425 0.288962 3.66222 2.08064 3.11109 0.034074 -0.047290 0.022824 15.14042 2.08064 6.40838 -0.034074 -0.047290 -0.022824 24.92074 6.10814 6.45486 -0.034074 0.047290 -0.022824 13.44253 6.10814 3.15757 0.034074 0.047290 0.022824 22.30944 3.30350 2.85547 0.006109 -0.032566 -0.008651 16.05384 3.30350 6.75696 -0.006109 -0.032566 0.008651 6.27352 4.88528 6.71047 -0.006109 0.032566 0.008651 12.52912 4.88528 2.80899 0.006109 0.032566 -0.008651 12.94026 0.00000 7.63885 -0.032117 0.000000 -0.015227 5.86238 0.00000 1.88062 0.032117 0.000000 0.015227 12.02448 0.00000 8.95575 0.061254 0.000000 -0.016880 6.77816 0.00000 0.56371 -0.061254 0.000000 0.016880 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.5406249191 eV energy without entropy= -687.5406249191 energy(sigma->0) = -687.54062492 d Force = 0.7871016E-01[ 0.657E-01, 0.917E-01] d Energy = 0.8575817E-01-0.705E-02 d Force = 0.1117715E+02[ 0.111E+02, 0.112E+02] d Ewald = 0.5166050E+01 0.601E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.085758 1 .order -0.085840 -0.099984 -0.071697 (g-gl).g = 0.987E+00 g.g = 0.984E+00 gl.gl = 0.489E+00 g(Force) = 0.962E+00 g(Stress)= 0.219E-01 ortho = 0.143E-02 gamma = 2.01874 trial = 0.10128 opt step = 0.35800 (harmonic = 0.35800) maximal distance =0.04247522 next E = -687.631570 (d E = -0.17670) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6265298E-01 (-0.3664575E+01) number of electron 560.0000036 magnetization augmentation part 35.2210409 magnetization free energy = -0.675452564761E+03 energy without entropy= -0.675452564761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.6220908E-01 (-0.9237219E-01) number of electron 560.0000037 magnetization augmentation part 35.1751278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0650 1.0650 free energy = -0.675514773846E+03 energy without entropy= -0.675514773846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1019181E-01 (-0.2714391E-02) number of electron 560.0000036 magnetization augmentation part 35.1489888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5244 1.0688 1.9801 free energy = -0.675504582039E+03 energy without entropy= -0.675504582039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2592024E-02 (-0.1378315E-02) number of electron 560.0000036 magnetization augmentation part 35.1524796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5023 2.4495 1.0286 1.0286 free energy = -0.675501990015E+03 energy without entropy= -0.675501990015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1435902E-03 (-0.2259251E-03) number of electron 560.0000036 magnetization augmentation part 35.1571135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 2.4984 1.1356 1.1356 0.8689 free energy = -0.675501846424E+03 energy without entropy= -0.675501846424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3795749E-04 (-0.5122699E-04) number of electron 560.0000036 magnetization augmentation part 35.1577203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4104 2.3932 1.4471 1.0969 1.0574 1.0574 free energy = -0.675501808467E+03 energy without entropy= -0.675501808467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.4102386E-04 (-0.8808501E-05) number of electron 560.0000036 magnetization augmentation part 35.1585789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 2.5532 2.0135 1.1950 0.9565 1.0148 1.0148 free energy = -0.675501767443E+03 energy without entropy= -0.675501767443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1507959E-04 (-0.2830997E-05) number of electron 560.0000036 magnetization augmentation part 35.1584768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4303 2.5268 1.9673 1.4277 0.9167 1.0624 1.0557 1.0557 free energy = -0.675501752363E+03 energy without entropy= -0.675501752363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1408822E-05 (-0.1217106E-05) number of electron 560.0000036 magnetization augmentation part 35.1584768 magnetization free energy = -0.675501750955E+03 energy without entropy= -0.675501750955E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3028 2 -35.3028 3 -34.9878 4 -34.9878 5 -34.9275 6 -34.9275 7 -34.9275 8 -34.9275 9 -39.1767 10 -39.2937 11 -38.9881 12 -38.9881 13 -38.7361 14 -38.7361 15 -38.7361 16 -38.7361 17 -94.8939 18 -94.8939 19 -94.8939 20 -94.8939 21 -94.6657 22 -94.6657 23 -94.6657 24 -94.6657 25 -93.8655 26 -93.8655 27 -93.6373 28 -93.6373 29 -93.2554 30 -93.2554 31 -93.2554 32 -93.2554 33 -74.1978 34 -74.1977 35 -74.1978 36 -74.1977 37 -74.3168 38 -74.3168 39 -74.3168 40 -74.3168 41 -74.4348 42 -74.4348 43 -74.4348 44 -74.4348 45 -74.4867 46 -74.4867 47 -74.4867 48 -74.4867 49 -74.2818 50 -74.2818 51 -74.2818 52 -74.2818 53 -74.3890 54 -74.3890 55 -74.3890 56 -74.3890 57 -74.5159 58 -74.5158 59 -74.5159 60 -74.5158 61 -74.0612 62 -74.0612 63 -74.0612 64 -74.0612 65 -76.2030 66 -76.2030 67 -75.5294 68 -75.5294 69 -75.2046 70 -75.2046 71 -75.2046 72 -75.2046 73 -74.6172 74 -74.6172 75 -74.6172 76 -74.6172 77 -75.1437 78 -75.1437 79 -75.1437 80 -75.1437 81 -75.0964 82 -75.0964 83 -75.0964 84 -75.0964 85 -75.3968 86 -75.3968 87 -39.3766 88 -39.3766 89 -40.2195 90 -40.2195 91 -38.1071 92 -38.1071 93 -39.7618 94 -39.7618 95 -38.3275 96 -38.3276 97 -38.3275 98 -38.3276 99 -38.7844 100 -38.7844 101 -38.7844 102 -38.7844 103 -37.9180 104 -37.9180 105 -37.9180 106 -37.9180 107 -38.5633 108 -38.5633 109 -38.5633 110 -38.5633 111 -38.7415 112 -38.7415 113 -38.7415 114 -38.7415 115 -39.0370 116 -39.0370 117 -39.0370 118 -39.0370 119 -38.6230 120 -38.6230 121 -38.6230 122 -38.6230 123 -38.3352 124 -38.3353 125 -38.3352 126 -38.3353 127 -38.7864 128 -38.7864 129 -38.9457 130 -38.9457 E-fermi : -0.2050 XC(G=0): -8.5837 alpha+bet : -7.7859 Fermi energy: -0.2049602637 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0262 2.00000 2 -28.0262 2.00000 3 -27.7277 2.00000 4 -27.7276 2.00000 5 -27.6638 2.00000 6 -27.6638 2.00000 7 -27.6574 2.00000 8 -27.6573 2.00000 9 -23.3329 2.00000 10 -23.3229 2.00000 11 -23.2679 2.00000 12 -23.2650 2.00000 13 -23.1028 2.00000 14 -23.0965 2.00000 15 -23.0468 2.00000 16 -23.0414 2.00000 17 -20.9186 2.00000 18 -20.9076 2.00000 19 -20.4160 2.00000 20 -20.4034 2.00000 21 -19.9323 2.00000 22 -19.9056 2.00000 23 -19.8976 2.00000 24 -19.8857 2.00000 25 -19.8708 2.00000 26 -19.8411 2.00000 27 -19.8202 2.00000 28 -19.8143 2.00000 29 -19.7969 2.00000 30 -19.7955 2.00000 31 -19.7473 2.00000 32 -19.7453 2.00000 33 -19.6871 2.00000 34 -19.6813 2.00000 35 -19.3910 2.00000 36 -19.3620 2.00000 37 -19.3127 2.00000 38 -19.2804 2.00000 39 -19.1580 2.00000 40 -19.1189 2.00000 41 -19.0867 2.00000 42 -19.0677 2.00000 43 -19.0641 2.00000 44 -19.0639 2.00000 45 -19.0629 2.00000 46 -19.0547 2.00000 47 -19.0406 2.00000 48 -19.0262 2.00000 49 -19.0077 2.00000 50 -18.9755 2.00000 51 -18.9127 2.00000 52 -18.8965 2.00000 53 -18.8935 2.00000 54 -18.8715 2.00000 55 -18.8560 2.00000 56 -18.8511 2.00000 57 -18.8291 2.00000 58 -18.8272 2.00000 59 -18.8190 2.00000 60 -18.7862 2.00000 61 -18.7741 2.00000 62 -18.7276 2.00000 63 -13.4817 2.00000 64 -13.4809 2.00000 65 -13.1869 2.00000 66 -13.1867 2.00000 67 -12.9946 2.00000 68 -12.9922 2.00000 69 -12.8626 2.00000 70 -12.8622 2.00000 71 -11.5512 2.00000 72 -11.5511 2.00000 73 -11.5256 2.00000 74 -11.5230 2.00000 75 -11.4997 2.00000 76 -11.4996 2.00000 77 -11.2677 2.00000 78 -11.2633 2.00000 79 -11.2618 2.00000 80 -11.2573 2.00000 81 -11.2348 2.00000 82 -11.2344 2.00000 83 -11.2322 2.00000 84 -11.2219 2.00000 85 -11.2082 2.00000 86 -11.2079 2.00000 87 -11.1752 2.00000 88 -11.1707 2.00000 89 -11.1639 2.00000 90 -11.1638 2.00000 91 -11.1609 2.00000 92 -11.1568 2.00000 93 -11.1423 2.00000 94 -11.1417 2.00000 95 -9.4589 2.00000 96 -9.2748 2.00000 97 -9.2231 2.00000 98 -9.0545 2.00000 99 -9.0418 2.00000 100 -8.8905 2.00000 101 -8.8409 2.00000 102 -8.7625 2.00000 103 -8.7170 2.00000 104 -8.6516 2.00000 105 -8.3388 2.00000 106 -8.3140 2.00000 107 -8.0032 2.00000 108 -7.9932 2.00000 109 -7.9785 2.00000 110 -7.8849 2.00000 111 -7.7682 2.00000 112 -7.7520 2.00000 113 -7.7294 2.00000 114 -7.6429 2.00000 115 -7.6098 2.00000 116 -7.6068 2.00000 117 -7.5928 2.00000 118 -7.5641 2.00000 119 -7.5480 2.00000 120 -7.4787 2.00000 121 -7.3849 2.00000 122 -7.3250 2.00000 123 -7.3140 2.00000 124 -7.2431 2.00000 125 -7.0059 2.00000 126 -6.9409 2.00000 127 -6.9002 2.00000 128 -6.8741 2.00000 129 -6.7332 2.00000 130 -6.6971 2.00000 131 -6.6335 2.00000 132 -6.6215 2.00000 133 -6.5650 2.00000 134 -6.5501 2.00000 135 -6.5427 2.00000 136 -6.4239 2.00000 137 -6.3620 2.00000 138 -6.3411 2.00000 139 -6.2616 2.00000 140 -6.2137 2.00000 141 -6.1864 2.00000 142 -6.1708 2.00000 143 -6.1044 2.00000 144 -6.1004 2.00000 145 -5.9471 2.00000 146 -5.9300 2.00000 147 -5.7855 2.00000 148 -5.7182 2.00000 149 -5.7076 2.00000 150 -5.6883 2.00000 151 -5.5685 2.00000 152 -5.4928 2.00000 153 -5.3649 2.00000 154 -5.3445 2.00000 155 -5.0325 2.00000 156 -4.9928 2.00000 157 -4.9706 2.00000 158 -4.7712 2.00000 159 -4.7500 2.00000 160 -4.7075 2.00000 161 -4.6990 2.00000 162 -4.5362 2.00000 163 -4.5021 2.00000 164 -4.4009 2.00000 165 -4.3244 2.00000 166 -4.1767 2.00000 167 -4.0646 2.00000 168 -3.9956 2.00000 169 -3.9476 2.00000 170 -3.7546 2.00000 171 -3.6455 2.00000 172 -3.6229 2.00000 173 -3.5400 2.00000 174 -3.5258 2.00000 175 -3.5100 2.00000 176 -3.4301 2.00000 177 -3.4280 2.00000 178 -3.3683 2.00000 179 -3.3396 2.00000 180 -3.3227 2.00000 181 -3.2685 2.00000 182 -3.2605 2.00000 183 -3.2333 2.00000 184 -3.2164 2.00000 185 -3.1585 2.00000 186 -3.1368 2.00000 187 -3.1353 2.00000 188 -3.1072 2.00000 189 -3.0868 2.00000 190 -3.0214 2.00000 191 -2.9658 2.00000 192 -2.9622 2.00000 193 -2.9590 2.00000 194 -2.9557 2.00000 195 -2.8889 2.00000 196 -2.8608 2.00000 197 -2.8346 2.00000 198 -2.8211 2.00000 199 -2.8165 2.00000 200 -2.7550 2.00000 201 -2.7505 2.00000 202 -2.6488 2.00000 203 -2.6428 2.00000 204 -2.6336 2.00000 205 -2.5810 2.00000 206 -2.5741 2.00000 207 -2.5398 2.00000 208 -2.5001 2.00000 209 -2.4943 2.00000 210 -2.4380 2.00000 211 -2.4181 2.00000 212 -2.3929 2.00000 213 -2.3789 2.00000 214 -2.3496 2.00000 215 -2.3419 2.00000 216 -2.3149 2.00000 217 -2.3073 2.00000 218 -2.2224 2.00000 219 -2.2035 2.00000 220 -2.1988 2.00000 221 -2.1104 2.00000 222 -2.1076 2.00000 223 -2.0551 2.00000 224 -1.9287 2.00000 225 -1.8881 2.00000 226 -1.8812 2.00000 227 -1.8757 2.00000 228 -1.8283 2.00000 229 -1.7599 2.00000 230 -1.7291 2.00000 231 -1.6738 2.00000 232 -1.6706 2.00000 233 -1.6630 2.00000 234 -1.5892 2.00000 235 -1.5830 2.00000 236 -1.5464 2.00000 237 -1.5180 2.00000 238 -1.4947 2.00000 239 -1.4743 2.00000 240 -1.4443 2.00000 241 -1.3945 2.00000 242 -1.3684 2.00000 243 -1.3360 2.00000 244 -1.3241 2.00000 245 -1.2410 2.00000 246 -1.1884 2.00000 247 -1.1780 2.00000 248 -1.1720 2.00000 249 -1.0844 2.00000 250 -1.0804 2.00000 251 -1.0392 2.00000 252 -1.0357 2.00000 253 -1.0346 2.00000 254 -1.0002 2.00000 255 -0.9859 2.00000 256 -0.9552 2.00000 257 -0.9489 2.00000 258 -0.9270 2.00000 259 -0.9008 2.00000 260 -0.8961 2.00000 261 -0.8777 2.00000 262 -0.8440 2.00000 263 -0.8149 2.00000 264 -0.8139 2.00000 265 -0.8056 2.00000 266 -0.7384 2.00000 267 -0.7295 2.00000 268 -0.7217 2.00000 269 -0.7070 2.00000 270 -0.7013 2.00000 271 -0.6950 2.00000 272 -0.6769 2.00000 273 -0.6311 2.00000 274 -0.6136 2.00000 275 -0.5535 2.00000 276 -0.5480 2.00000 277 -0.5475 2.00000 278 -0.5420 2.00000 279 -0.5095 2.00000 280 -0.4538 2.00000 281 4.3246 0.00000 282 5.1085 0.00000 283 5.6187 0.00000 284 5.9063 0.00000 285 5.9857 0.00000 286 6.3561 0.00000 287 6.3963 0.00000 288 6.4298 0.00000 289 6.4686 0.00000 290 6.4945 0.00000 291 6.9191 0.00000 292 6.9488 0.00000 293 7.0366 0.00000 294 7.1052 0.00000 295 7.1614 0.00000 296 7.2444 0.00000 297 7.3139 0.00000 298 7.3420 0.00000 299 7.4592 0.00000 300 7.5020 0.00000 301 7.5433 0.00000 302 7.5850 0.00000 303 7.5970 0.00000 304 7.7036 0.00000 305 7.7427 0.00000 306 7.7601 0.00000 307 7.8143 0.00000 308 7.8155 0.00000 309 7.8535 0.00000 310 7.9138 0.00000 311 7.9182 0.00000 312 7.9348 0.00000 313 7.9488 0.00000 314 8.0216 0.00000 315 8.1256 0.00000 316 8.1408 0.00000 317 8.1758 0.00000 318 8.2148 0.00000 319 8.2207 0.00000 320 8.2230 0.00000 321 8.2412 0.00000 322 8.2518 0.00000 323 8.2709 0.00000 324 8.3524 0.00000 325 8.3571 0.00000 326 8.4100 0.00000 327 8.4195 0.00000 328 8.4599 0.00000 329 8.4623 0.00000 330 8.5142 0.00000 331 8.5263 0.00000 332 8.5899 0.00000 333 8.6525 0.00000 334 8.6664 0.00000 335 8.7457 0.00000 336 8.7621 0.00000 337 8.7750 0.00000 338 8.8270 0.00000 339 8.8645 0.00000 340 8.8725 0.00000 341 8.9072 0.00000 342 8.9136 0.00000 343 8.9453 0.00000 344 8.9804 0.00000 345 9.0152 0.00000 346 9.0534 0.00000 347 9.0866 0.00000 348 9.1019 0.00000 349 9.1103 0.00000 350 9.1612 0.00000 351 9.2293 0.00000 352 9.2614 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0262 2.00000 2 -28.0262 2.00000 3 -27.7277 2.00000 4 -27.7277 2.00000 5 -27.6638 2.00000 6 -27.6638 2.00000 7 -27.6573 2.00000 8 -27.6573 2.00000 9 -23.3319 2.00000 10 -23.3239 2.00000 11 -23.2689 2.00000 12 -23.2640 2.00000 13 -23.1034 2.00000 14 -23.0959 2.00000 15 -23.0461 2.00000 16 -23.0420 2.00000 17 -20.9185 2.00000 18 -20.9076 2.00000 19 -20.4161 2.00000 20 -20.4035 2.00000 21 -19.9334 2.00000 22 -19.9018 2.00000 23 -19.8967 2.00000 24 -19.8874 2.00000 25 -19.8744 2.00000 26 -19.8369 2.00000 27 -19.8209 2.00000 28 -19.8156 2.00000 29 -19.7967 2.00000 30 -19.7958 2.00000 31 -19.7475 2.00000 32 -19.7464 2.00000 33 -19.6839 2.00000 34 -19.6834 2.00000 35 -19.3914 2.00000 36 -19.3620 2.00000 37 -19.3118 2.00000 38 -19.2807 2.00000 39 -19.1577 2.00000 40 -19.1220 2.00000 41 -19.0889 2.00000 42 -19.0719 2.00000 43 -19.0664 2.00000 44 -19.0615 2.00000 45 -19.0577 2.00000 46 -19.0478 2.00000 47 -19.0386 2.00000 48 -19.0299 2.00000 49 -19.0077 2.00000 50 -18.9770 2.00000 51 -18.9132 2.00000 52 -18.8961 2.00000 53 -18.8946 2.00000 54 -18.8718 2.00000 55 -18.8547 2.00000 56 -18.8523 2.00000 57 -18.8294 2.00000 58 -18.8265 2.00000 59 -18.8179 2.00000 60 -18.7862 2.00000 61 -18.7745 2.00000 62 -18.7278 2.00000 63 -13.4814 2.00000 64 -13.4811 2.00000 65 -13.1870 2.00000 66 -13.1866 2.00000 67 -12.9940 2.00000 68 -12.9929 2.00000 69 -12.8629 2.00000 70 -12.8617 2.00000 71 -11.5516 2.00000 72 -11.5509 2.00000 73 -11.5248 2.00000 74 -11.5238 2.00000 75 -11.4997 2.00000 76 -11.4995 2.00000 77 -11.2661 2.00000 78 -11.2660 2.00000 79 -11.2596 2.00000 80 -11.2596 2.00000 81 -11.2340 2.00000 82 -11.2331 2.00000 83 -11.2287 2.00000 84 -11.2278 2.00000 85 -11.2076 2.00000 86 -11.2075 2.00000 87 -11.1733 2.00000 88 -11.1731 2.00000 89 -11.1636 2.00000 90 -11.1633 2.00000 91 -11.1594 2.00000 92 -11.1592 2.00000 93 -11.1419 2.00000 94 -11.1418 2.00000 95 -9.4374 2.00000 96 -9.3243 2.00000 97 -9.1973 2.00000 98 -9.1067 2.00000 99 -8.9395 2.00000 100 -8.8753 2.00000 101 -8.8430 2.00000 102 -8.8408 2.00000 103 -8.6859 2.00000 104 -8.6701 2.00000 105 -8.3377 2.00000 106 -8.3124 2.00000 107 -8.0020 2.00000 108 -7.9949 2.00000 109 -7.9739 2.00000 110 -7.8859 2.00000 111 -7.7714 2.00000 112 -7.7491 2.00000 113 -7.7085 2.00000 114 -7.6861 2.00000 115 -7.6170 2.00000 116 -7.6099 2.00000 117 -7.5631 2.00000 118 -7.5418 2.00000 119 -7.5297 2.00000 120 -7.4994 2.00000 121 -7.3936 2.00000 122 -7.3422 2.00000 123 -7.2948 2.00000 124 -7.2483 2.00000 125 -6.9853 2.00000 126 -6.9776 2.00000 127 -6.9067 2.00000 128 -6.9060 2.00000 129 -6.7046 2.00000 130 -6.6744 2.00000 131 -6.6446 2.00000 132 -6.6247 2.00000 133 -6.5460 2.00000 134 -6.5390 2.00000 135 -6.5156 2.00000 136 -6.4232 2.00000 137 -6.4138 2.00000 138 -6.3486 2.00000 139 -6.2540 2.00000 140 -6.1997 2.00000 141 -6.1991 2.00000 142 -6.1741 2.00000 143 -6.1015 2.00000 144 -6.1000 2.00000 145 -5.9595 2.00000 146 -5.9174 2.00000 147 -5.7719 2.00000 148 -5.7311 2.00000 149 -5.7038 2.00000 150 -5.6845 2.00000 151 -5.5710 2.00000 152 -5.4906 2.00000 153 -5.3590 2.00000 154 -5.3574 2.00000 155 -5.0086 2.00000 156 -5.0023 2.00000 157 -4.9499 2.00000 158 -4.8101 2.00000 159 -4.7610 2.00000 160 -4.7015 2.00000 161 -4.6673 2.00000 162 -4.5373 2.00000 163 -4.5249 2.00000 164 -4.4025 2.00000 165 -4.3075 2.00000 166 -4.1881 2.00000 167 -4.0620 2.00000 168 -4.0041 2.00000 169 -3.9607 2.00000 170 -3.7712 2.00000 171 -3.6202 2.00000 172 -3.5668 2.00000 173 -3.5584 2.00000 174 -3.5504 2.00000 175 -3.4951 2.00000 176 -3.4490 2.00000 177 -3.4122 2.00000 178 -3.3926 2.00000 179 -3.3784 2.00000 180 -3.3431 2.00000 181 -3.2406 2.00000 182 -3.2344 2.00000 183 -3.2024 2.00000 184 -3.1975 2.00000 185 -3.1581 2.00000 186 -3.1407 2.00000 187 -3.1328 2.00000 188 -3.1276 2.00000 189 -3.0920 2.00000 190 -3.0591 2.00000 191 -2.9803 2.00000 192 -2.9547 2.00000 193 -2.9540 2.00000 194 -2.9257 2.00000 195 -2.8966 2.00000 196 -2.8806 2.00000 197 -2.8499 2.00000 198 -2.8151 2.00000 199 -2.8088 2.00000 200 -2.7608 2.00000 201 -2.7216 2.00000 202 -2.7060 2.00000 203 -2.6422 2.00000 204 -2.6045 2.00000 205 -2.5744 2.00000 206 -2.5516 2.00000 207 -2.5158 2.00000 208 -2.5115 2.00000 209 -2.4522 2.00000 210 -2.4284 2.00000 211 -2.4066 2.00000 212 -2.3918 2.00000 213 -2.3819 2.00000 214 -2.3672 2.00000 215 -2.3368 2.00000 216 -2.3318 2.00000 217 -2.2780 2.00000 218 -2.2632 2.00000 219 -2.2182 2.00000 220 -2.1862 2.00000 221 -2.1147 2.00000 222 -2.1075 2.00000 223 -2.0401 2.00000 224 -1.9515 2.00000 225 -1.9053 2.00000 226 -1.8812 2.00000 227 -1.8523 2.00000 228 -1.8438 2.00000 229 -1.7442 2.00000 230 -1.7437 2.00000 231 -1.6738 2.00000 232 -1.6708 2.00000 233 -1.6352 2.00000 234 -1.6263 2.00000 235 -1.5814 2.00000 236 -1.5457 2.00000 237 -1.5154 2.00000 238 -1.4966 2.00000 239 -1.4743 2.00000 240 -1.4227 2.00000 241 -1.3992 2.00000 242 -1.3769 2.00000 243 -1.3389 2.00000 244 -1.3270 2.00000 245 -1.2718 2.00000 246 -1.1988 2.00000 247 -1.1582 2.00000 248 -1.1408 2.00000 249 -1.0729 2.00000 250 -1.0606 2.00000 251 -1.0535 2.00000 252 -1.0484 2.00000 253 -1.0211 2.00000 254 -1.0170 2.00000 255 -0.9838 2.00000 256 -0.9808 2.00000 257 -0.9435 2.00000 258 -0.9355 2.00000 259 -0.9007 2.00000 260 -0.8850 2.00000 261 -0.8707 2.00000 262 -0.8418 2.00000 263 -0.8179 2.00000 264 -0.7913 2.00000 265 -0.7704 2.00000 266 -0.7675 2.00000 267 -0.7629 2.00000 268 -0.7313 2.00000 269 -0.7095 2.00000 270 -0.7009 2.00000 271 -0.6755 2.00000 272 -0.6592 2.00000 273 -0.6340 2.00000 274 -0.6299 2.00000 275 -0.5982 2.00000 276 -0.5456 2.00000 277 -0.5408 2.00000 278 -0.5222 2.00000 279 -0.4929 2.00000 280 -0.4666 2.00000 281 4.6161 0.00000 282 4.7585 0.00000 283 5.6943 0.00000 284 5.8102 0.00000 285 5.8983 0.00000 286 6.2084 0.00000 287 6.3662 0.00000 288 6.4736 0.00000 289 6.6286 0.00000 290 6.7645 0.00000 291 6.8286 0.00000 292 6.9350 0.00000 293 7.1063 0.00000 294 7.1088 0.00000 295 7.1980 0.00000 296 7.2318 0.00000 297 7.3007 0.00000 298 7.3705 0.00000 299 7.4684 0.00000 300 7.5219 0.00000 301 7.5283 0.00000 302 7.5790 0.00000 303 7.5860 0.00000 304 7.6340 0.00000 305 7.7232 0.00000 306 7.7508 0.00000 307 7.7702 0.00000 308 7.8464 0.00000 309 7.8637 0.00000 310 7.8783 0.00000 311 7.9269 0.00000 312 7.9610 0.00000 313 7.9821 0.00000 314 8.0576 0.00000 315 8.0886 0.00000 316 8.0888 0.00000 317 8.1262 0.00000 318 8.1620 0.00000 319 8.1796 0.00000 320 8.1937 0.00000 321 8.2220 0.00000 322 8.2602 0.00000 323 8.3414 0.00000 324 8.3494 0.00000 325 8.4350 0.00000 326 8.4385 0.00000 327 8.4788 0.00000 328 8.5067 0.00000 329 8.5146 0.00000 330 8.5613 0.00000 331 8.5933 0.00000 332 8.6035 0.00000 333 8.6374 0.00000 334 8.6539 0.00000 335 8.6901 0.00000 336 8.7214 0.00000 337 8.7632 0.00000 338 8.7808 0.00000 339 8.8050 0.00000 340 8.8149 0.00000 341 8.8648 0.00000 342 8.8692 0.00000 343 8.9282 0.00000 344 8.9902 0.00000 345 8.9954 0.00000 346 9.0662 0.00000 347 9.0943 0.00000 348 9.1336 0.00000 349 9.1439 0.00000 350 9.1899 0.00000 351 9.2214 0.00000 352 9.2395 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0262 2.00000 2 -28.0262 2.00000 3 -27.7277 2.00000 4 -27.7276 2.00000 5 -27.6638 2.00000 6 -27.6638 2.00000 7 -27.6574 2.00000 8 -27.6573 2.00000 9 -23.3310 2.00000 10 -23.3248 2.00000 11 -23.2700 2.00000 12 -23.2630 2.00000 13 -23.1040 2.00000 14 -23.0953 2.00000 15 -23.0456 2.00000 16 -23.0426 2.00000 17 -20.9185 2.00000 18 -20.9077 2.00000 19 -20.4160 2.00000 20 -20.4035 2.00000 21 -19.9342 2.00000 22 -19.8995 2.00000 23 -19.8936 2.00000 24 -19.8886 2.00000 25 -19.8794 2.00000 26 -19.8356 2.00000 27 -19.8213 2.00000 28 -19.8138 2.00000 29 -19.7972 2.00000 30 -19.7967 2.00000 31 -19.7501 2.00000 32 -19.7446 2.00000 33 -19.6847 2.00000 34 -19.6823 2.00000 35 -19.3913 2.00000 36 -19.3621 2.00000 37 -19.3116 2.00000 38 -19.2809 2.00000 39 -19.1574 2.00000 40 -19.1247 2.00000 41 -19.0917 2.00000 42 -19.0716 2.00000 43 -19.0701 2.00000 44 -19.0583 2.00000 45 -19.0547 2.00000 46 -19.0426 2.00000 47 -19.0364 2.00000 48 -19.0326 2.00000 49 -19.0087 2.00000 50 -18.9792 2.00000 51 -18.9127 2.00000 52 -18.8962 2.00000 53 -18.8944 2.00000 54 -18.8731 2.00000 55 -18.8537 2.00000 56 -18.8535 2.00000 57 -18.8298 2.00000 58 -18.8255 2.00000 59 -18.8170 2.00000 60 -18.7864 2.00000 61 -18.7748 2.00000 62 -18.7279 2.00000 63 -13.4820 2.00000 64 -13.4806 2.00000 65 -13.1872 2.00000 66 -13.1863 2.00000 67 -12.9935 2.00000 68 -12.9933 2.00000 69 -12.8635 2.00000 70 -12.8609 2.00000 71 -11.5520 2.00000 72 -11.5508 2.00000 73 -11.5246 2.00000 74 -11.5240 2.00000 75 -11.4996 2.00000 76 -11.4996 2.00000 77 -11.2674 2.00000 78 -11.2632 2.00000 79 -11.2621 2.00000 80 -11.2570 2.00000 81 -11.2361 2.00000 82 -11.2342 2.00000 83 -11.2317 2.00000 84 -11.2229 2.00000 85 -11.2086 2.00000 86 -11.2078 2.00000 87 -11.1753 2.00000 88 -11.1706 2.00000 89 -11.1653 2.00000 90 -11.1629 2.00000 91 -11.1616 2.00000 92 -11.1559 2.00000 93 -11.1424 2.00000 94 -11.1415 2.00000 95 -9.4602 2.00000 96 -9.2656 2.00000 97 -9.2052 2.00000 98 -9.0805 2.00000 99 -9.0055 2.00000 100 -8.9055 2.00000 101 -8.8407 2.00000 102 -8.8106 2.00000 103 -8.7528 2.00000 104 -8.5851 2.00000 105 -8.3380 2.00000 106 -8.3150 2.00000 107 -7.9999 2.00000 108 -7.9975 2.00000 109 -7.9725 2.00000 110 -7.8866 2.00000 111 -7.7693 2.00000 112 -7.7377 2.00000 113 -7.7365 2.00000 114 -7.6567 2.00000 115 -7.6459 2.00000 116 -7.5960 2.00000 117 -7.5625 2.00000 118 -7.5585 2.00000 119 -7.5068 2.00000 120 -7.4936 2.00000 121 -7.4007 2.00000 122 -7.3536 2.00000 123 -7.3185 2.00000 124 -7.2482 2.00000 125 -6.9948 2.00000 126 -6.9182 2.00000 127 -6.9009 2.00000 128 -6.8988 2.00000 129 -6.7820 2.00000 130 -6.7041 2.00000 131 -6.6211 2.00000 132 -6.5762 2.00000 133 -6.5617 2.00000 134 -6.5210 2.00000 135 -6.4877 2.00000 136 -6.4402 2.00000 137 -6.4328 2.00000 138 -6.3504 2.00000 139 -6.2605 2.00000 140 -6.2039 2.00000 141 -6.1919 2.00000 142 -6.1679 2.00000 143 -6.1086 2.00000 144 -6.0935 2.00000 145 -5.9751 2.00000 146 -5.8997 2.00000 147 -5.7595 2.00000 148 -5.7449 2.00000 149 -5.7031 2.00000 150 -5.6799 2.00000 151 -5.5714 2.00000 152 -5.4901 2.00000 153 -5.4109 2.00000 154 -5.3048 2.00000 155 -5.0264 2.00000 156 -4.9854 2.00000 157 -4.9167 2.00000 158 -4.8446 2.00000 159 -4.7767 2.00000 160 -4.6795 2.00000 161 -4.6512 2.00000 162 -4.6031 2.00000 163 -4.4880 2.00000 164 -4.4065 2.00000 165 -4.2992 2.00000 166 -4.1963 2.00000 167 -4.0628 2.00000 168 -4.0041 2.00000 169 -3.9660 2.00000 170 -3.7504 2.00000 171 -3.6325 2.00000 172 -3.6258 2.00000 173 -3.5895 2.00000 174 -3.4904 2.00000 175 -3.4838 2.00000 176 -3.4406 2.00000 177 -3.4381 2.00000 178 -3.4021 2.00000 179 -3.3587 2.00000 180 -3.3581 2.00000 181 -3.2405 2.00000 182 -3.2176 2.00000 183 -3.2156 2.00000 184 -3.1836 2.00000 185 -3.1613 2.00000 186 -3.1566 2.00000 187 -3.1065 2.00000 188 -3.0891 2.00000 189 -3.0884 2.00000 190 -3.0682 2.00000 191 -2.9773 2.00000 192 -2.9575 2.00000 193 -2.9561 2.00000 194 -2.9062 2.00000 195 -2.9018 2.00000 196 -2.8964 2.00000 197 -2.8562 2.00000 198 -2.8160 2.00000 199 -2.7914 2.00000 200 -2.7402 2.00000 201 -2.7222 2.00000 202 -2.6573 2.00000 203 -2.6240 2.00000 204 -2.6041 2.00000 205 -2.5997 2.00000 206 -2.5702 2.00000 207 -2.5610 2.00000 208 -2.4815 2.00000 209 -2.4543 2.00000 210 -2.4367 2.00000 211 -2.4327 2.00000 212 -2.4234 2.00000 213 -2.3912 2.00000 214 -2.3545 2.00000 215 -2.3427 2.00000 216 -2.3042 2.00000 217 -2.2882 2.00000 218 -2.2512 2.00000 219 -2.2315 2.00000 220 -2.1832 2.00000 221 -2.1089 2.00000 222 -2.1029 2.00000 223 -2.0471 2.00000 224 -1.9344 2.00000 225 -1.9238 2.00000 226 -1.8990 2.00000 227 -1.8567 2.00000 228 -1.8234 2.00000 229 -1.7511 2.00000 230 -1.7228 2.00000 231 -1.6706 2.00000 232 -1.6680 2.00000 233 -1.6558 2.00000 234 -1.6051 2.00000 235 -1.5867 2.00000 236 -1.5439 2.00000 237 -1.5125 2.00000 238 -1.4986 2.00000 239 -1.4853 2.00000 240 -1.4236 2.00000 241 -1.3834 2.00000 242 -1.3788 2.00000 243 -1.3698 2.00000 244 -1.3218 2.00000 245 -1.3075 2.00000 246 -1.1945 2.00000 247 -1.1430 2.00000 248 -1.1136 2.00000 249 -1.0733 2.00000 250 -1.0651 2.00000 251 -1.0566 2.00000 252 -1.0544 2.00000 253 -1.0305 2.00000 254 -1.0254 2.00000 255 -0.9766 2.00000 256 -0.9740 2.00000 257 -0.9288 2.00000 258 -0.9132 2.00000 259 -0.9023 2.00000 260 -0.8892 2.00000 261 -0.8648 2.00000 262 -0.8170 2.00000 263 -0.8113 2.00000 264 -0.8057 2.00000 265 -0.8031 2.00000 266 -0.7705 2.00000 267 -0.7439 2.00000 268 -0.7356 2.00000 269 -0.7349 2.00000 270 -0.7026 2.00000 271 -0.6931 2.00000 272 -0.6653 2.00000 273 -0.6227 2.00000 274 -0.6182 2.00000 275 -0.5803 2.00000 276 -0.5775 2.00000 277 -0.5338 2.00000 278 -0.5314 2.00000 279 -0.4951 2.00000 280 -0.4466 2.00000 281 4.7263 0.00000 282 4.9138 0.00000 283 5.1573 0.00000 284 5.8969 0.00000 285 5.9843 0.00000 286 6.3138 0.00000 287 6.3588 0.00000 288 6.3756 0.00000 289 6.5742 0.00000 290 6.7184 0.00000 291 6.9851 0.00000 292 7.0056 0.00000 293 7.0980 0.00000 294 7.1109 0.00000 295 7.2353 0.00000 296 7.3185 0.00000 297 7.3460 0.00000 298 7.3628 0.00000 299 7.4120 0.00000 300 7.4964 0.00000 301 7.5151 0.00000 302 7.5368 0.00000 303 7.6245 0.00000 304 7.6836 0.00000 305 7.7450 0.00000 306 7.7624 0.00000 307 7.7876 0.00000 308 7.8243 0.00000 309 7.8332 0.00000 310 7.8797 0.00000 311 7.8829 0.00000 312 7.9573 0.00000 313 8.0023 0.00000 314 8.0122 0.00000 315 8.0497 0.00000 316 8.1116 0.00000 317 8.1621 0.00000 318 8.1743 0.00000 319 8.2382 0.00000 320 8.2556 0.00000 321 8.2618 0.00000 322 8.2637 0.00000 323 8.3105 0.00000 324 8.3133 0.00000 325 8.3920 0.00000 326 8.4074 0.00000 327 8.4858 0.00000 328 8.4948 0.00000 329 8.5218 0.00000 330 8.5274 0.00000 331 8.5406 0.00000 332 8.5856 0.00000 333 8.6458 0.00000 334 8.6971 0.00000 335 8.7124 0.00000 336 8.7372 0.00000 337 8.7478 0.00000 338 8.7518 0.00000 339 8.7622 0.00000 340 8.8203 0.00000 341 8.8763 0.00000 342 8.8945 0.00000 343 8.9042 0.00000 344 8.9319 0.00000 345 9.0080 0.00000 346 9.0161 0.00000 347 9.0764 0.00000 348 9.0788 0.00000 349 9.1125 0.00000 350 9.1868 0.00000 351 9.1980 0.00000 352 9.2282 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0262 2.00000 2 -28.0262 2.00000 3 -27.7277 2.00000 4 -27.7276 2.00000 5 -27.6638 2.00000 6 -27.6637 2.00000 7 -27.6574 2.00000 8 -27.6573 2.00000 9 -23.3324 2.00000 10 -23.3225 2.00000 11 -23.2677 2.00000 12 -23.2647 2.00000 13 -23.1032 2.00000 14 -23.0968 2.00000 15 -23.0469 2.00000 16 -23.0415 2.00000 17 -20.9145 2.00000 18 -20.9115 2.00000 19 -20.4114 2.00000 20 -20.4081 2.00000 21 -19.9448 2.00000 22 -19.9137 2.00000 23 -19.8981 2.00000 24 -19.8712 2.00000 25 -19.8708 2.00000 26 -19.8304 2.00000 27 -19.8191 2.00000 28 -19.8158 2.00000 29 -19.7964 2.00000 30 -19.7927 2.00000 31 -19.7501 2.00000 32 -19.7462 2.00000 33 -19.6851 2.00000 34 -19.6809 2.00000 35 -19.4181 2.00000 36 -19.3290 2.00000 37 -19.3278 2.00000 38 -19.2640 2.00000 39 -19.1493 2.00000 40 -19.1174 2.00000 41 -19.0879 2.00000 42 -19.0741 2.00000 43 -19.0707 2.00000 44 -19.0666 2.00000 45 -19.0633 2.00000 46 -19.0526 2.00000 47 -19.0375 2.00000 48 -19.0254 2.00000 49 -19.0095 2.00000 50 -18.9756 2.00000 51 -18.9138 2.00000 52 -18.8981 2.00000 53 -18.8977 2.00000 54 -18.8732 2.00000 55 -18.8552 2.00000 56 -18.8526 2.00000 57 -18.8289 2.00000 58 -18.8275 2.00000 59 -18.8172 2.00000 60 -18.7856 2.00000 61 -18.7739 2.00000 62 -18.7279 2.00000 63 -13.4880 2.00000 64 -13.4878 2.00000 65 -13.1768 2.00000 66 -13.1762 2.00000 67 -12.9955 2.00000 68 -12.9932 2.00000 69 -12.8632 2.00000 70 -12.8612 2.00000 71 -11.5527 2.00000 72 -11.5516 2.00000 73 -11.5255 2.00000 74 -11.5239 2.00000 75 -11.5032 2.00000 76 -11.5027 2.00000 77 -11.2677 2.00000 78 -11.2624 2.00000 79 -11.2621 2.00000 80 -11.2564 2.00000 81 -11.2346 2.00000 82 -11.2341 2.00000 83 -11.2324 2.00000 84 -11.2224 2.00000 85 -11.2080 2.00000 86 -11.2080 2.00000 87 -11.1756 2.00000 88 -11.1713 2.00000 89 -11.1657 2.00000 90 -11.1639 2.00000 91 -11.1594 2.00000 92 -11.1564 2.00000 93 -11.1415 2.00000 94 -11.1415 2.00000 95 -9.3803 2.00000 96 -9.1727 2.00000 97 -9.1653 2.00000 98 -9.1161 2.00000 99 -8.9732 2.00000 100 -8.9421 2.00000 101 -8.9136 2.00000 102 -8.8357 2.00000 103 -8.7775 2.00000 104 -8.7529 2.00000 105 -8.3322 2.00000 106 -8.3266 2.00000 107 -7.9999 2.00000 108 -7.9948 2.00000 109 -7.9426 2.00000 110 -7.9184 2.00000 111 -7.7666 2.00000 112 -7.7407 2.00000 113 -7.7157 2.00000 114 -7.6533 2.00000 115 -7.6178 2.00000 116 -7.5888 2.00000 117 -7.5807 2.00000 118 -7.5571 2.00000 119 -7.5056 2.00000 120 -7.4900 2.00000 121 -7.3669 2.00000 122 -7.3462 2.00000 123 -7.3360 2.00000 124 -7.2262 2.00000 125 -7.0221 2.00000 126 -6.9864 2.00000 127 -6.8621 2.00000 128 -6.7933 2.00000 129 -6.7381 2.00000 130 -6.6928 2.00000 131 -6.6293 2.00000 132 -6.6152 2.00000 133 -6.5531 2.00000 134 -6.5030 2.00000 135 -6.4623 2.00000 136 -6.4127 2.00000 137 -6.3352 2.00000 138 -6.3144 2.00000 139 -6.3142 2.00000 140 -6.2733 2.00000 141 -6.2726 2.00000 142 -6.1572 2.00000 143 -6.1385 2.00000 144 -6.1375 2.00000 145 -5.9340 2.00000 146 -5.9306 2.00000 147 -5.7864 2.00000 148 -5.7290 2.00000 149 -5.7095 2.00000 150 -5.6803 2.00000 151 -5.5820 2.00000 152 -5.4763 2.00000 153 -5.3150 2.00000 154 -5.3115 2.00000 155 -5.0619 2.00000 156 -4.9999 2.00000 157 -4.9515 2.00000 158 -4.7835 2.00000 159 -4.7654 2.00000 160 -4.7236 2.00000 161 -4.6938 2.00000 162 -4.5458 2.00000 163 -4.4902 2.00000 164 -4.3995 2.00000 165 -4.3084 2.00000 166 -4.2048 2.00000 167 -4.0645 2.00000 168 -3.9780 2.00000 169 -3.9397 2.00000 170 -3.8062 2.00000 171 -3.6244 2.00000 172 -3.6228 2.00000 173 -3.5795 2.00000 174 -3.5125 2.00000 175 -3.4504 2.00000 176 -3.4489 2.00000 177 -3.4353 2.00000 178 -3.4013 2.00000 179 -3.3768 2.00000 180 -3.3399 2.00000 181 -3.2310 2.00000 182 -3.2056 2.00000 183 -3.1994 2.00000 184 -3.1704 2.00000 185 -3.1345 2.00000 186 -3.1131 2.00000 187 -3.0678 2.00000 188 -3.0633 2.00000 189 -3.0619 2.00000 190 -3.0396 2.00000 191 -3.0332 2.00000 192 -2.9977 2.00000 193 -2.9944 2.00000 194 -2.9638 2.00000 195 -2.8818 2.00000 196 -2.8316 2.00000 197 -2.8304 2.00000 198 -2.8139 2.00000 199 -2.7987 2.00000 200 -2.7467 2.00000 201 -2.7431 2.00000 202 -2.7259 2.00000 203 -2.6665 2.00000 204 -2.6408 2.00000 205 -2.6244 2.00000 206 -2.6095 2.00000 207 -2.5735 2.00000 208 -2.5678 2.00000 209 -2.4655 2.00000 210 -2.4528 2.00000 211 -2.4410 2.00000 212 -2.3968 2.00000 213 -2.3218 2.00000 214 -2.3185 2.00000 215 -2.3119 2.00000 216 -2.2871 2.00000 217 -2.2801 2.00000 218 -2.2019 2.00000 219 -2.1985 2.00000 220 -2.1417 2.00000 221 -2.0987 2.00000 222 -2.0290 2.00000 223 -1.9979 2.00000 224 -1.9095 2.00000 225 -1.9044 2.00000 226 -1.8897 2.00000 227 -1.8858 2.00000 228 -1.8172 2.00000 229 -1.7686 2.00000 230 -1.7522 2.00000 231 -1.6934 2.00000 232 -1.6602 2.00000 233 -1.6564 2.00000 234 -1.6371 2.00000 235 -1.6175 2.00000 236 -1.5980 2.00000 237 -1.5348 2.00000 238 -1.4981 2.00000 239 -1.4801 2.00000 240 -1.4717 2.00000 241 -1.4162 2.00000 242 -1.3863 2.00000 243 -1.3310 2.00000 244 -1.3292 2.00000 245 -1.2032 2.00000 246 -1.1949 2.00000 247 -1.1775 2.00000 248 -1.1229 2.00000 249 -1.1205 2.00000 250 -1.0667 2.00000 251 -1.0613 2.00000 252 -1.0587 2.00000 253 -1.0296 2.00000 254 -1.0097 2.00000 255 -1.0022 2.00000 256 -0.9958 2.00000 257 -0.9417 2.00000 258 -0.9148 2.00000 259 -0.9069 2.00000 260 -0.9045 2.00000 261 -0.8840 2.00000 262 -0.8109 2.00000 263 -0.7985 2.00000 264 -0.7970 2.00000 265 -0.7871 2.00000 266 -0.7817 2.00000 267 -0.7511 2.00000 268 -0.7274 2.00000 269 -0.7259 2.00000 270 -0.7184 2.00000 271 -0.7086 2.00000 272 -0.6812 2.00000 273 -0.6439 2.00000 274 -0.6183 2.00000 275 -0.5538 2.00000 276 -0.5496 2.00000 277 -0.5453 2.00000 278 -0.5441 2.00000 279 -0.5010 2.00000 280 -0.4493 2.00000 281 4.8083 0.00000 282 4.9286 0.00000 283 5.6070 0.00000 284 5.8073 0.00000 285 5.9784 0.00000 286 6.0171 0.00000 287 6.4034 0.00000 288 6.5010 0.00000 289 6.5853 0.00000 290 6.7718 0.00000 291 6.8746 0.00000 292 6.9127 0.00000 293 6.9592 0.00000 294 6.9670 0.00000 295 7.2273 0.00000 296 7.2337 0.00000 297 7.2400 0.00000 298 7.3887 0.00000 299 7.4063 0.00000 300 7.4576 0.00000 301 7.4652 0.00000 302 7.5215 0.00000 303 7.5718 0.00000 304 7.6457 0.00000 305 7.6604 0.00000 306 7.7106 0.00000 307 7.7329 0.00000 308 7.8656 0.00000 309 7.9162 0.00000 310 7.9488 0.00000 311 7.9668 0.00000 312 7.9690 0.00000 313 7.9967 0.00000 314 8.0218 0.00000 315 8.0502 0.00000 316 8.0685 0.00000 317 8.0925 0.00000 318 8.1781 0.00000 319 8.1895 0.00000 320 8.2434 0.00000 321 8.3076 0.00000 322 8.3500 0.00000 323 8.3536 0.00000 324 8.3840 0.00000 325 8.3954 0.00000 326 8.4087 0.00000 327 8.4822 0.00000 328 8.4980 0.00000 329 8.5294 0.00000 330 8.5940 0.00000 331 8.6016 0.00000 332 8.6276 0.00000 333 8.6817 0.00000 334 8.6882 0.00000 335 8.7216 0.00000 336 8.7310 0.00000 337 8.8183 0.00000 338 8.8351 0.00000 339 8.8474 0.00000 340 8.8955 0.00000 341 8.9576 0.00000 342 8.9658 0.00000 343 8.9800 0.00000 344 9.0052 0.00000 345 9.0611 0.00000 346 9.0784 0.00000 347 9.0979 0.00000 348 9.1625 0.00000 349 9.1678 0.00000 350 9.1881 0.00000 351 9.2098 0.00000 352 9.2180 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0262 2.00000 2 -28.0262 2.00000 3 -27.7277 2.00000 4 -27.7277 2.00000 5 -27.6638 2.00000 6 -27.6638 2.00000 7 -27.6574 2.00000 8 -27.6574 2.00000 9 -23.3316 2.00000 10 -23.3235 2.00000 11 -23.2687 2.00000 12 -23.2638 2.00000 13 -23.1039 2.00000 14 -23.0963 2.00000 15 -23.0464 2.00000 16 -23.0422 2.00000 17 -20.9147 2.00000 18 -20.9117 2.00000 19 -20.4115 2.00000 20 -20.4082 2.00000 21 -19.9471 2.00000 22 -19.9080 2.00000 23 -19.8952 2.00000 24 -19.8792 2.00000 25 -19.8721 2.00000 26 -19.8249 2.00000 27 -19.8195 2.00000 28 -19.8178 2.00000 29 -19.7965 2.00000 30 -19.7944 2.00000 31 -19.7481 2.00000 32 -19.7481 2.00000 33 -19.6831 2.00000 34 -19.6829 2.00000 35 -19.4183 2.00000 36 -19.3300 2.00000 37 -19.3276 2.00000 38 -19.2627 2.00000 39 -19.1496 2.00000 40 -19.1211 2.00000 41 -19.0902 2.00000 42 -19.0759 2.00000 43 -19.0696 2.00000 44 -19.0677 2.00000 45 -19.0585 2.00000 46 -19.0476 2.00000 47 -19.0359 2.00000 48 -19.0269 2.00000 49 -19.0104 2.00000 50 -18.9780 2.00000 51 -18.9147 2.00000 52 -18.8986 2.00000 53 -18.8973 2.00000 54 -18.8736 2.00000 55 -18.8551 2.00000 56 -18.8529 2.00000 57 -18.8281 2.00000 58 -18.8274 2.00000 59 -18.8163 2.00000 60 -18.7865 2.00000 61 -18.7743 2.00000 62 -18.7279 2.00000 63 -13.4883 2.00000 64 -13.4875 2.00000 65 -13.1769 2.00000 66 -13.1761 2.00000 67 -12.9948 2.00000 68 -12.9940 2.00000 69 -12.8623 2.00000 70 -12.8618 2.00000 71 -11.5525 2.00000 72 -11.5519 2.00000 73 -11.5252 2.00000 74 -11.5242 2.00000 75 -11.5031 2.00000 76 -11.5028 2.00000 77 -11.2662 2.00000 78 -11.2660 2.00000 79 -11.2587 2.00000 80 -11.2586 2.00000 81 -11.2341 2.00000 82 -11.2332 2.00000 83 -11.2290 2.00000 84 -11.2280 2.00000 85 -11.2076 2.00000 86 -11.2076 2.00000 87 -11.1738 2.00000 88 -11.1735 2.00000 89 -11.1642 2.00000 90 -11.1642 2.00000 91 -11.1583 2.00000 92 -11.1583 2.00000 93 -11.1415 2.00000 94 -11.1412 2.00000 95 -9.3823 2.00000 96 -9.1703 2.00000 97 -9.1444 2.00000 98 -9.1277 2.00000 99 -8.9708 2.00000 100 -8.9458 2.00000 101 -8.9263 2.00000 102 -8.8336 2.00000 103 -8.7810 2.00000 104 -8.7472 2.00000 105 -8.3317 2.00000 106 -8.3260 2.00000 107 -7.9990 2.00000 108 -7.9955 2.00000 109 -7.9327 2.00000 110 -7.9213 2.00000 111 -7.7689 2.00000 112 -7.7337 2.00000 113 -7.7178 2.00000 114 -7.6820 2.00000 115 -7.6165 2.00000 116 -7.6031 2.00000 117 -7.5525 2.00000 118 -7.5347 2.00000 119 -7.5111 2.00000 120 -7.4927 2.00000 121 -7.3788 2.00000 122 -7.3584 2.00000 123 -7.3387 2.00000 124 -7.2073 2.00000 125 -7.0306 2.00000 126 -7.0050 2.00000 127 -6.8583 2.00000 128 -6.7918 2.00000 129 -6.7412 2.00000 130 -6.6577 2.00000 131 -6.6195 2.00000 132 -6.6104 2.00000 133 -6.5538 2.00000 134 -6.5362 2.00000 135 -6.4581 2.00000 136 -6.4350 2.00000 137 -6.3227 2.00000 138 -6.3108 2.00000 139 -6.3048 2.00000 140 -6.2864 2.00000 141 -6.2540 2.00000 142 -6.1557 2.00000 143 -6.1514 2.00000 144 -6.1395 2.00000 145 -5.9520 2.00000 146 -5.9173 2.00000 147 -5.7639 2.00000 148 -5.7277 2.00000 149 -5.7269 2.00000 150 -5.6651 2.00000 151 -5.5847 2.00000 152 -5.4774 2.00000 153 -5.3282 2.00000 154 -5.3122 2.00000 155 -5.0376 2.00000 156 -5.0352 2.00000 157 -4.9266 2.00000 158 -4.8001 2.00000 159 -4.7779 2.00000 160 -4.6967 2.00000 161 -4.6806 2.00000 162 -4.5462 2.00000 163 -4.5139 2.00000 164 -4.3998 2.00000 165 -4.3076 2.00000 166 -4.2146 2.00000 167 -4.0583 2.00000 168 -3.9824 2.00000 169 -3.9359 2.00000 170 -3.8233 2.00000 171 -3.6218 2.00000 172 -3.6109 2.00000 173 -3.5971 2.00000 174 -3.4745 2.00000 175 -3.4539 2.00000 176 -3.4437 2.00000 177 -3.4427 2.00000 178 -3.4285 2.00000 179 -3.3704 2.00000 180 -3.3361 2.00000 181 -3.2296 2.00000 182 -3.2064 2.00000 183 -3.1743 2.00000 184 -3.1533 2.00000 185 -3.1395 2.00000 186 -3.1068 2.00000 187 -3.0797 2.00000 188 -3.0706 2.00000 189 -3.0626 2.00000 190 -3.0575 2.00000 191 -3.0378 2.00000 192 -3.0250 2.00000 193 -3.0052 2.00000 194 -2.9077 2.00000 195 -2.8644 2.00000 196 -2.8439 2.00000 197 -2.8286 2.00000 198 -2.8191 2.00000 199 -2.7790 2.00000 200 -2.7478 2.00000 201 -2.7230 2.00000 202 -2.7132 2.00000 203 -2.7066 2.00000 204 -2.6763 2.00000 205 -2.6435 2.00000 206 -2.6050 2.00000 207 -2.5718 2.00000 208 -2.5636 2.00000 209 -2.4313 2.00000 210 -2.4287 2.00000 211 -2.4246 2.00000 212 -2.3948 2.00000 213 -2.3456 2.00000 214 -2.3277 2.00000 215 -2.3169 2.00000 216 -2.3045 2.00000 217 -2.2379 2.00000 218 -2.2257 2.00000 219 -2.2059 2.00000 220 -2.1604 2.00000 221 -2.0688 2.00000 222 -2.0530 2.00000 223 -1.9959 2.00000 224 -1.9155 2.00000 225 -1.9095 2.00000 226 -1.8984 2.00000 227 -1.8830 2.00000 228 -1.8167 2.00000 229 -1.7776 2.00000 230 -1.7361 2.00000 231 -1.6749 2.00000 232 -1.6732 2.00000 233 -1.6482 2.00000 234 -1.6407 2.00000 235 -1.6207 2.00000 236 -1.6083 2.00000 237 -1.5244 2.00000 238 -1.4997 2.00000 239 -1.4845 2.00000 240 -1.4776 2.00000 241 -1.3939 2.00000 242 -1.3919 2.00000 243 -1.3456 2.00000 244 -1.3367 2.00000 245 -1.2089 2.00000 246 -1.2015 2.00000 247 -1.1696 2.00000 248 -1.0989 2.00000 249 -1.0863 2.00000 250 -1.0723 2.00000 251 -1.0588 2.00000 252 -1.0569 2.00000 253 -1.0408 2.00000 254 -1.0297 2.00000 255 -1.0281 2.00000 256 -1.0105 2.00000 257 -0.9295 2.00000 258 -0.9163 2.00000 259 -0.8932 2.00000 260 -0.8842 2.00000 261 -0.8669 2.00000 262 -0.8201 2.00000 263 -0.8062 2.00000 264 -0.7893 2.00000 265 -0.7855 2.00000 266 -0.7820 2.00000 267 -0.7431 2.00000 268 -0.7403 2.00000 269 -0.7243 2.00000 270 -0.7161 2.00000 271 -0.7150 2.00000 272 -0.6674 2.00000 273 -0.6547 2.00000 274 -0.6428 2.00000 275 -0.5794 2.00000 276 -0.5521 2.00000 277 -0.5343 2.00000 278 -0.5259 2.00000 279 -0.4915 2.00000 280 -0.4588 2.00000 281 4.9025 0.00000 282 5.0352 0.00000 283 5.4267 0.00000 284 5.6012 0.00000 285 6.1198 0.00000 286 6.1532 0.00000 287 6.2478 0.00000 288 6.2956 0.00000 289 6.6608 0.00000 290 6.7713 0.00000 291 6.8286 0.00000 292 6.9019 0.00000 293 7.0561 0.00000 294 7.1332 0.00000 295 7.1992 0.00000 296 7.2701 0.00000 297 7.3207 0.00000 298 7.3244 0.00000 299 7.3975 0.00000 300 7.4823 0.00000 301 7.4878 0.00000 302 7.5072 0.00000 303 7.5731 0.00000 304 7.6997 0.00000 305 7.7090 0.00000 306 7.7553 0.00000 307 7.7988 0.00000 308 7.8576 0.00000 309 7.8664 0.00000 310 7.8980 0.00000 311 7.9348 0.00000 312 7.9988 0.00000 313 8.0060 0.00000 314 8.0408 0.00000 315 8.0496 0.00000 316 8.0960 0.00000 317 8.0967 0.00000 318 8.1533 0.00000 319 8.1737 0.00000 320 8.1925 0.00000 321 8.2560 0.00000 322 8.2939 0.00000 323 8.2944 0.00000 324 8.3759 0.00000 325 8.4270 0.00000 326 8.4282 0.00000 327 8.4493 0.00000 328 8.4651 0.00000 329 8.5573 0.00000 330 8.5923 0.00000 331 8.6064 0.00000 332 8.6104 0.00000 333 8.6476 0.00000 334 8.7202 0.00000 335 8.7277 0.00000 336 8.7809 0.00000 337 8.7978 0.00000 338 8.8129 0.00000 339 8.8509 0.00000 340 8.8904 0.00000 341 8.8976 0.00000 342 8.9670 0.00000 343 8.9993 0.00000 344 9.0050 0.00000 345 9.0494 0.00000 346 9.0641 0.00000 347 9.0784 0.00000 348 9.1555 0.00000 349 9.1885 0.00000 350 9.2028 0.00000 351 9.2328 0.00000 352 9.2393 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0262 2.00000 2 -28.0262 2.00000 3 -27.7277 2.00000 4 -27.7276 2.00000 5 -27.6638 2.00000 6 -27.6637 2.00000 7 -27.6574 2.00000 8 -27.6574 2.00000 9 -23.3306 2.00000 10 -23.3244 2.00000 11 -23.2698 2.00000 12 -23.2628 2.00000 13 -23.1044 2.00000 14 -23.0957 2.00000 15 -23.0458 2.00000 16 -23.0428 2.00000 17 -20.9146 2.00000 18 -20.9117 2.00000 19 -20.4115 2.00000 20 -20.4083 2.00000 21 -19.9487 2.00000 22 -19.9003 2.00000 23 -19.8901 2.00000 24 -19.8899 2.00000 25 -19.8743 2.00000 26 -19.8252 2.00000 27 -19.8198 2.00000 28 -19.8134 2.00000 29 -19.7970 2.00000 30 -19.7963 2.00000 31 -19.7481 2.00000 32 -19.7477 2.00000 33 -19.6831 2.00000 34 -19.6827 2.00000 35 -19.4184 2.00000 36 -19.3309 2.00000 37 -19.3281 2.00000 38 -19.2610 2.00000 39 -19.1499 2.00000 40 -19.1240 2.00000 41 -19.0933 2.00000 42 -19.0770 2.00000 43 -19.0677 2.00000 44 -19.0675 2.00000 45 -19.0557 2.00000 46 -19.0431 2.00000 47 -19.0344 2.00000 48 -19.0280 2.00000 49 -19.0112 2.00000 50 -18.9800 2.00000 51 -18.9140 2.00000 52 -18.8989 2.00000 53 -18.8976 2.00000 54 -18.8754 2.00000 55 -18.8550 2.00000 56 -18.8527 2.00000 57 -18.8287 2.00000 58 -18.8252 2.00000 59 -18.8156 2.00000 60 -18.7872 2.00000 61 -18.7747 2.00000 62 -18.7279 2.00000 63 -13.4888 2.00000 64 -13.4871 2.00000 65 -13.1770 2.00000 66 -13.1759 2.00000 67 -12.9947 2.00000 68 -12.9940 2.00000 69 -12.8634 2.00000 70 -12.8606 2.00000 71 -11.5524 2.00000 72 -11.5522 2.00000 73 -11.5264 2.00000 74 -11.5229 2.00000 75 -11.5030 2.00000 76 -11.5029 2.00000 77 -11.2674 2.00000 78 -11.2629 2.00000 79 -11.2621 2.00000 80 -11.2562 2.00000 81 -11.2357 2.00000 82 -11.2340 2.00000 83 -11.2319 2.00000 84 -11.2235 2.00000 85 -11.2087 2.00000 86 -11.2077 2.00000 87 -11.1757 2.00000 88 -11.1711 2.00000 89 -11.1670 2.00000 90 -11.1631 2.00000 91 -11.1600 2.00000 92 -11.1556 2.00000 93 -11.1414 2.00000 94 -11.1412 2.00000 95 -9.3833 2.00000 96 -9.1654 2.00000 97 -9.1429 2.00000 98 -9.1097 2.00000 99 -9.0068 2.00000 100 -8.9488 2.00000 101 -8.9097 2.00000 102 -8.8360 2.00000 103 -8.7851 2.00000 104 -8.7410 2.00000 105 -8.3316 2.00000 106 -8.3260 2.00000 107 -8.0000 2.00000 108 -7.9949 2.00000 109 -7.9214 2.00000 110 -7.9144 2.00000 111 -7.7734 2.00000 112 -7.7373 2.00000 113 -7.7231 2.00000 114 -7.6908 2.00000 115 -7.6395 2.00000 116 -7.5771 2.00000 117 -7.5545 2.00000 118 -7.5351 2.00000 119 -7.5105 2.00000 120 -7.4804 2.00000 121 -7.3874 2.00000 122 -7.3748 2.00000 123 -7.3329 2.00000 124 -7.2169 2.00000 125 -7.0049 2.00000 126 -7.0000 2.00000 127 -6.8678 2.00000 128 -6.7697 2.00000 129 -6.7306 2.00000 130 -6.7051 2.00000 131 -6.6110 2.00000 132 -6.6066 2.00000 133 -6.5571 2.00000 134 -6.5216 2.00000 135 -6.5030 2.00000 136 -6.4207 2.00000 137 -6.3048 2.00000 138 -6.3036 2.00000 139 -6.3010 2.00000 140 -6.2863 2.00000 141 -6.2526 2.00000 142 -6.1896 2.00000 143 -6.1381 2.00000 144 -6.1275 2.00000 145 -5.9727 2.00000 146 -5.8911 2.00000 147 -5.7504 2.00000 148 -5.7502 2.00000 149 -5.7258 2.00000 150 -5.6549 2.00000 151 -5.5848 2.00000 152 -5.4773 2.00000 153 -5.3659 2.00000 154 -5.2775 2.00000 155 -5.0592 2.00000 156 -5.0177 2.00000 157 -4.9059 2.00000 158 -4.8604 2.00000 159 -4.7498 2.00000 160 -4.6905 2.00000 161 -4.6572 2.00000 162 -4.5636 2.00000 163 -4.5150 2.00000 164 -4.4070 2.00000 165 -4.3190 2.00000 166 -4.2096 2.00000 167 -4.0735 2.00000 168 -3.9741 2.00000 169 -3.9279 2.00000 170 -3.7984 2.00000 171 -3.6723 2.00000 172 -3.6261 2.00000 173 -3.5591 2.00000 174 -3.4829 2.00000 175 -3.4655 2.00000 176 -3.4453 2.00000 177 -3.4332 2.00000 178 -3.4218 2.00000 179 -3.3824 2.00000 180 -3.3319 2.00000 181 -3.2073 2.00000 182 -3.1713 2.00000 183 -3.1692 2.00000 184 -3.1669 2.00000 185 -3.1255 2.00000 186 -3.1097 2.00000 187 -3.0703 2.00000 188 -3.0702 2.00000 189 -3.0647 2.00000 190 -3.0408 2.00000 191 -3.0285 2.00000 192 -3.0200 2.00000 193 -3.0001 2.00000 194 -2.9828 2.00000 195 -2.9088 2.00000 196 -2.8313 2.00000 197 -2.8291 2.00000 198 -2.7688 2.00000 199 -2.7602 2.00000 200 -2.7532 2.00000 201 -2.7148 2.00000 202 -2.6988 2.00000 203 -2.6903 2.00000 204 -2.6879 2.00000 205 -2.6751 2.00000 206 -2.5909 2.00000 207 -2.5690 2.00000 208 -2.5690 2.00000 209 -2.4471 2.00000 210 -2.4454 2.00000 211 -2.4338 2.00000 212 -2.3969 2.00000 213 -2.3586 2.00000 214 -2.3505 2.00000 215 -2.3191 2.00000 216 -2.2647 2.00000 217 -2.2320 2.00000 218 -2.2305 2.00000 219 -2.2052 2.00000 220 -2.1469 2.00000 221 -2.0902 2.00000 222 -2.0397 2.00000 223 -1.9972 2.00000 224 -1.9307 2.00000 225 -1.9135 2.00000 226 -1.9083 2.00000 227 -1.8749 2.00000 228 -1.8088 2.00000 229 -1.7767 2.00000 230 -1.7190 2.00000 231 -1.6784 2.00000 232 -1.6509 2.00000 233 -1.6496 2.00000 234 -1.6460 2.00000 235 -1.6396 2.00000 236 -1.5874 2.00000 237 -1.5502 2.00000 238 -1.5036 2.00000 239 -1.4882 2.00000 240 -1.4654 2.00000 241 -1.4078 2.00000 242 -1.3811 2.00000 243 -1.3530 2.00000 244 -1.3490 2.00000 245 -1.2182 2.00000 246 -1.1968 2.00000 247 -1.1215 2.00000 248 -1.1143 2.00000 249 -1.0857 2.00000 250 -1.0766 2.00000 251 -1.0643 2.00000 252 -1.0604 2.00000 253 -1.0570 2.00000 254 -1.0404 2.00000 255 -1.0240 2.00000 256 -0.9947 2.00000 257 -0.9086 2.00000 258 -0.9011 2.00000 259 -0.8995 2.00000 260 -0.8827 2.00000 261 -0.8535 2.00000 262 -0.8280 2.00000 263 -0.7935 2.00000 264 -0.7905 2.00000 265 -0.7875 2.00000 266 -0.7825 2.00000 267 -0.7792 2.00000 268 -0.7659 2.00000 269 -0.7279 2.00000 270 -0.7179 2.00000 271 -0.6777 2.00000 272 -0.6540 2.00000 273 -0.6538 2.00000 274 -0.6493 2.00000 275 -0.5853 2.00000 276 -0.5692 2.00000 277 -0.5364 2.00000 278 -0.5276 2.00000 279 -0.4979 2.00000 280 -0.4384 2.00000 281 4.9552 0.00000 282 5.0687 0.00000 283 5.5480 0.00000 284 5.6507 0.00000 285 5.7066 0.00000 286 5.9639 0.00000 287 6.3799 0.00000 288 6.4387 0.00000 289 6.5997 0.00000 290 6.6583 0.00000 291 6.9408 0.00000 292 7.0233 0.00000 293 7.0939 0.00000 294 7.1063 0.00000 295 7.1801 0.00000 296 7.1880 0.00000 297 7.3392 0.00000 298 7.3464 0.00000 299 7.4112 0.00000 300 7.4413 0.00000 301 7.5479 0.00000 302 7.6182 0.00000 303 7.6577 0.00000 304 7.7137 0.00000 305 7.7445 0.00000 306 7.7856 0.00000 307 7.8118 0.00000 308 7.8648 0.00000 309 7.8667 0.00000 310 7.8945 0.00000 311 7.9385 0.00000 312 7.9765 0.00000 313 8.0101 0.00000 314 8.0207 0.00000 315 8.0329 0.00000 316 8.0516 0.00000 317 8.1098 0.00000 318 8.1537 0.00000 319 8.1863 0.00000 320 8.1961 0.00000 321 8.2261 0.00000 322 8.2353 0.00000 323 8.2673 0.00000 324 8.2908 0.00000 325 8.3634 0.00000 326 8.4307 0.00000 327 8.5332 0.00000 328 8.5597 0.00000 329 8.5842 0.00000 330 8.5984 0.00000 331 8.6063 0.00000 332 8.6446 0.00000 333 8.6494 0.00000 334 8.6600 0.00000 335 8.7035 0.00000 336 8.7165 0.00000 337 8.7191 0.00000 338 8.8094 0.00000 339 8.8096 0.00000 340 8.8190 0.00000 341 8.9196 0.00000 342 9.0104 0.00000 343 9.0474 0.00000 344 9.0512 0.00000 345 9.0897 0.00000 346 9.1147 0.00000 347 9.1200 0.00000 348 9.1440 0.00000 349 9.1488 0.00000 350 9.1694 0.00000 351 9.1974 0.00000 352 9.2168 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.142 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.142 -2.155 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.736 -0.000 -0.000 -16.490 -0.000 -0.000 -0.000 -0.001 -0.000 -16.739 0.001 -0.000 -16.493 0.001 -0.002 -0.003 -0.000 0.001 -16.738 -0.000 0.001 -16.492 -0.000 -0.000 -16.490 -0.000 -0.000 -16.240 -0.000 -0.000 -0.000 -0.001 -0.000 -16.493 0.001 -0.000 -16.243 0.001 -0.002 -0.003 -0.000 0.001 -16.492 -0.000 0.001 -16.242 -0.000 -0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.010 -0.052 0.000 0.010 0.052 0.000 0.000 0.001 -0.001 0.000 -0.006 0.220 0.000 0.072 0.094 0.000 -0.064 -0.065 0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 3.371 0.000 0.000 -1.340 0.000 0.000 0.044 0.010 0.000 0.000 0.000 -0.010 0.072 0.000 3.244 -0.001 0.000 -1.250 0.012 0.000 0.000 0.033 -0.006 -0.011 -0.052 0.094 0.000 -0.001 3.291 0.000 0.012 -1.280 0.000 0.000 -0.030 -0.019 0.009 0.000 0.000 -1.340 0.000 0.000 1.321 0.000 0.000 -0.033 -0.009 0.000 0.000 0.000 0.010 -0.064 0.000 -1.250 0.012 0.000 1.265 -0.023 0.000 0.000 -0.028 0.010 0.010 0.052 -0.065 0.000 0.012 -1.280 0.000 -0.023 1.280 0.000 0.000 0.023 0.017 -0.003 0.000 0.000 0.044 0.000 0.000 -0.033 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.033 -0.030 0.000 -0.028 0.023 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.001 0.000 -0.006 -0.019 0.000 0.010 0.017 0.000 0.000 0.002 0.003 -0.001 0.000 -0.000 0.000 -0.011 0.009 0.000 0.010 -0.003 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2945499 Edisp (eV): -12.13081 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1141.14316 1141.14316 1141.14316 Ewald -5050.13376 -7879.43455 -7948.64437 0.00000 0.00000 188.57467 Hartree 5876.23336 4000.22060 4265.49448 -0.00003 -0.00000 188.82902 E(xc) -2507.26348 -2512.62675 -2513.75407 0.00015 0.00001 0.47038 Local -8996.73342 -4523.71263 -4769.52158 0.00191 0.00006 -390.64624 n-local -686.79464 -695.36785 -699.62539 -0.01285 -0.00086 -1.05744 augment 151.72797 166.01255 168.00481 -0.00247 0.00001 1.59087 Kinetic 10077.59684 10315.34415 10367.18492 0.06209 0.00645 11.96067 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.09608 -13.33456 -14.10549 -0.00000 0.00000 -0.01042 ------------------------------------------------------------------------------------- Total -7.32005 -1.75587 -3.82353 0.00000 0.00000 -0.28851 in kB -7.75068 -1.85917 -4.04846 0.00000 0.00000 -0.30548 external pressure = -4.55 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1513.16 direct lattice vectors reciprocal lattice vectors 19.549731442 0.000000000 0.095256674 0.051131593 -0.060881179 0.004105608 9.774865721 8.212718713 0.047628337 0.000000000 0.121762358 0.000000000 -0.756441799 0.000000000 9.420791482 -0.000517008 0.000000000 0.106106681 length of vectors 19.549963512 12.767106837 9.451111910 0.079610388 0.121762358 0.106107940 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.139E+03 0.403E-06 0.516E+02 0.137E+03 0.900E-11 -.519E+02 0.127E+01 0.136E-19 0.315E+00 0.294E-02 -.155E-06 -.599E-03 0.139E+03 -.403E-06 -.516E+02 -.137E+03 -.857E-11 0.519E+02 -.127E+01 -.136E-19 -.315E+00 -.294E-02 0.155E-06 0.599E-03 -.146E+03 -.298E-05 0.597E+02 0.145E+03 0.975E-11 -.596E+02 0.110E+01 0.265E-22 -.801E-01 0.734E-02 0.257E-06 0.687E-03 0.146E+03 0.298E-05 -.597E+02 -.145E+03 -.802E-11 0.596E+02 -.110E+01 -.132E-22 0.801E-01 -.734E-02 -.257E-06 -.687E-03 -.346E+02 -.865E+02 -.644E+02 0.340E+02 0.856E+02 0.648E+02 0.473E+00 0.880E+00 -.243E+00 0.470E-02 -.527E-03 0.663E-03 0.346E+02 -.865E+02 0.644E+02 -.340E+02 0.856E+02 -.648E+02 -.473E+00 0.880E+00 0.243E+00 -.470E-02 -.527E-03 -.662E-03 0.346E+02 0.865E+02 0.644E+02 -.340E+02 -.856E+02 -.648E+02 -.473E+00 -.880E+00 0.243E+00 -.470E-02 0.527E-03 -.663E-03 -.346E+02 0.865E+02 -.644E+02 0.340E+02 -.856E+02 0.648E+02 0.473E+00 -.880E+00 -.243E+00 0.470E-02 0.527E-03 0.662E-03 -.578E-13 -.631E-14 -.274E-11 0.265E-12 -.121E-12 -.277E-12 0.620E-24 0.000E+00 0.000E+00 -.143E-12 -.160E-12 0.848E-13 0.916E-13 -.213E-14 -.936E-15 0.329E-12 0.127E-12 -.243E-13 0.207E-24 0.000E+00 0.000E+00 0.107E-12 0.190E-12 0.499E-12 -.507E-13 -.381E-13 -.189E-13 -.430E-12 -.105E-12 -.193E-12 0.414E-24 0.000E+00 0.165E-23 -.125E-12 -.145E-12 -.231E-12 -.836E-12 -.146E-12 0.217E-11 -.145E-13 0.350E-12 0.533E-12 0.114E-23 0.000E+00 0.827E-24 0.135E-12 0.741E-13 -.493E-12 -.253E+00 0.197E+01 -.236E+01 0.802E-01 -.159E+01 0.201E+01 0.230E+00 -.109E+00 0.240E+00 -.588E-04 0.703E-03 0.721E-04 0.253E+00 0.197E+01 0.236E+01 -.802E-01 -.159E+01 -.201E+01 -.230E+00 -.109E+00 -.240E+00 0.589E-04 0.704E-03 -.721E-04 0.253E+00 -.197E+01 0.236E+01 -.802E-01 0.159E+01 -.201E+01 -.230E+00 0.109E+00 -.240E+00 0.588E-04 -.703E-03 -.721E-04 -.253E+00 -.197E+01 -.236E+01 0.802E-01 0.159E+01 0.201E+01 0.230E+00 0.109E+00 0.240E+00 -.589E-04 -.704E-03 0.721E-04 -.515E+02 -.560E+01 -.196E+01 0.499E+02 0.404E+01 0.107E+01 0.145E+01 0.151E+01 0.714E+00 0.488E-02 -.648E-03 0.434E-03 0.515E+02 -.560E+01 0.196E+01 -.499E+02 0.404E+01 -.107E+01 -.145E+01 0.151E+01 -.714E+00 -.488E-02 -.648E-03 -.434E-03 0.515E+02 0.560E+01 0.196E+01 -.499E+02 -.404E+01 -.107E+01 -.145E+01 -.151E+01 -.714E+00 -.488E-02 0.648E-03 -.434E-03 -.515E+02 0.560E+01 -.196E+01 0.499E+02 -.404E+01 0.107E+01 0.145E+01 -.151E+01 0.714E+00 0.488E-02 0.648E-03 0.434E-03 0.561E+02 0.692E+01 0.863E+01 -.580E+02 -.601E+01 -.721E+01 0.211E+01 -.114E+01 -.129E+01 -.548E-02 0.207E-02 -.376E-04 -.561E+02 0.692E+01 -.863E+01 0.580E+02 -.601E+01 0.721E+01 -.211E+01 -.114E+01 0.129E+01 0.548E-02 0.207E-02 0.378E-04 -.561E+02 -.692E+01 -.863E+01 0.580E+02 0.601E+01 0.721E+01 -.211E+01 0.114E+01 0.129E+01 0.548E-02 -.207E-02 0.376E-04 0.561E+02 -.692E+01 0.863E+01 -.580E+02 0.601E+01 -.721E+01 0.211E+01 0.114E+01 -.129E+01 -.548E-02 -.207E-02 -.378E-04 0.953E+01 0.959E-06 -.570E+02 -.982E+01 -.564E-12 0.572E+02 0.257E+00 0.000E+00 -.205E+00 0.540E-02 0.235E-06 0.467E-03 -.953E+01 -.959E-06 0.570E+02 0.982E+01 0.113E-11 -.572E+02 -.257E+00 0.000E+00 0.205E+00 -.540E-02 -.235E-06 -.467E-03 0.525E+01 0.343E-05 0.783E+02 -.524E+01 -.269E-11 -.788E+02 -.909E-01 0.542E-19 0.480E+00 0.939E-02 0.406E-07 0.153E-02 -.525E+01 -.343E-05 -.783E+02 0.524E+01 0.298E-11 0.788E+02 0.909E-01 -.542E-19 -.480E+00 -.939E-02 -.406E-07 -.153E-02 0.892E+01 -.794E+02 0.306E+02 -.902E+01 0.795E+02 -.310E+02 0.178E+00 -.699E-01 0.370E+00 0.481E-02 -.637E-03 0.722E-03 -.892E+01 -.794E+02 -.306E+02 0.902E+01 0.795E+02 0.310E+02 -.178E+00 -.699E-01 -.370E+00 -.481E-02 -.637E-03 -.722E-03 -.892E+01 0.794E+02 -.306E+02 0.902E+01 -.795E+02 0.310E+02 -.178E+00 0.699E-01 -.370E+00 -.481E-02 0.637E-03 -.722E-03 0.892E+01 0.794E+02 0.306E+02 -.902E+01 -.795E+02 -.310E+02 0.178E+00 0.699E-01 0.370E+00 0.481E-02 0.637E-03 0.722E-03 0.150E+02 -.188E+03 0.119E+03 -.260E+02 0.222E+03 -.142E+03 0.110E+02 -.340E+02 0.229E+02 0.504E-02 0.228E-02 -.102E-03 -.150E+02 -.188E+03 -.119E+03 0.260E+02 0.222E+03 0.142E+03 -.110E+02 -.340E+02 -.229E+02 -.504E-02 0.228E-02 0.102E-03 -.150E+02 0.188E+03 -.119E+03 0.260E+02 -.222E+03 0.142E+03 -.110E+02 0.340E+02 -.229E+02 -.504E-02 -.228E-02 0.102E-03 0.150E+02 0.188E+03 0.119E+03 -.260E+02 -.222E+03 -.142E+03 0.110E+02 0.340E+02 0.229E+02 0.504E-02 -.228E-02 -.102E-03 0.101E+02 0.194E+03 0.127E+03 -.194E+02 -.227E+03 -.153E+03 0.933E+01 0.336E+02 0.257E+02 0.472E-02 0.173E-02 0.645E-03 -.101E+02 0.194E+03 -.127E+03 0.194E+02 -.227E+03 0.153E+03 -.933E+01 0.336E+02 -.257E+02 -.472E-02 0.173E-02 -.646E-03 -.101E+02 -.194E+03 -.127E+03 0.194E+02 0.227E+03 0.153E+03 -.933E+01 -.336E+02 -.257E+02 -.472E-02 -.173E-02 -.645E-03 0.101E+02 -.194E+03 0.127E+03 -.194E+02 0.227E+03 -.153E+03 0.933E+01 -.336E+02 0.257E+02 0.472E-02 -.173E-02 0.646E-03 0.317E+02 0.266E+02 -.214E+03 -.441E+02 -.321E+02 0.253E+03 0.127E+02 0.567E+01 -.390E+02 0.488E-02 0.878E-04 -.205E-03 -.317E+02 0.266E+02 0.214E+03 0.441E+02 -.321E+02 -.253E+03 -.127E+02 0.567E+01 0.390E+02 -.488E-02 0.877E-04 0.205E-03 -.317E+02 -.266E+02 0.214E+03 0.441E+02 0.321E+02 -.253E+03 -.127E+02 -.567E+01 0.390E+02 -.488E-02 -.878E-04 0.205E-03 0.317E+02 -.266E+02 -.214E+03 -.441E+02 0.321E+02 0.253E+03 0.127E+02 -.567E+01 -.390E+02 0.488E-02 -.877E-04 -.205E-03 -.230E+01 -.209E+03 0.875E+02 -.615E+01 0.245E+03 -.103E+03 0.865E+01 -.359E+02 0.151E+02 0.514E-02 -.139E-02 0.910E-03 0.230E+01 -.209E+03 -.875E+02 0.615E+01 0.245E+03 0.103E+03 -.865E+01 -.359E+02 -.151E+02 -.514E-02 -.139E-02 -.910E-03 0.230E+01 0.209E+03 -.875E+02 0.615E+01 -.245E+03 0.103E+03 -.865E+01 0.359E+02 -.151E+02 -.514E-02 0.139E-02 -.910E-03 -.230E+01 0.209E+03 0.875E+02 -.615E+01 -.245E+03 -.103E+03 0.865E+01 0.359E+02 0.151E+02 0.514E-02 0.139E-02 0.910E-03 0.102E+02 0.201E+03 0.101E+03 -.202E+02 -.234E+03 -.117E+03 0.102E+02 0.335E+02 0.164E+02 0.610E-02 0.347E-02 0.910E-03 -.102E+02 0.201E+03 -.101E+03 0.202E+02 -.234E+03 0.117E+03 -.102E+02 0.335E+02 -.164E+02 -.610E-02 0.347E-02 -.910E-03 -.102E+02 -.201E+03 -.101E+03 0.202E+02 0.234E+03 0.117E+03 -.102E+02 -.335E+02 -.164E+02 -.610E-02 -.347E-02 -.910E-03 0.102E+02 -.201E+03 0.101E+03 -.202E+02 0.234E+03 -.117E+03 0.102E+02 -.335E+02 0.164E+02 0.610E-02 -.347E-02 0.910E-03 0.212E+02 -.145E+02 -.213E+03 -.330E+02 0.187E+02 0.250E+03 0.120E+02 -.419E+01 -.365E+02 0.542E-02 0.313E-02 -.885E-03 -.212E+02 -.145E+02 0.213E+03 0.330E+02 0.187E+02 -.250E+03 -.120E+02 -.419E+01 0.365E+02 -.542E-02 0.313E-02 0.885E-03 -.212E+02 0.145E+02 0.213E+03 0.330E+02 -.187E+02 -.250E+03 -.120E+02 0.419E+01 0.365E+02 -.542E-02 -.313E-02 0.885E-03 0.212E+02 0.145E+02 -.213E+03 -.330E+02 -.187E+02 0.250E+03 0.120E+02 0.419E+01 -.365E+02 0.542E-02 -.313E-02 -.885E-03 -.243E+03 -.488E+02 -.819E+01 0.283E+03 0.551E+02 0.112E+02 -.399E+02 -.621E+01 -.286E+01 0.442E-02 -.360E-03 0.774E-04 0.243E+03 -.488E+02 0.819E+01 -.283E+03 0.551E+02 -.112E+02 0.399E+02 -.621E+01 0.286E+01 -.442E-02 -.360E-03 -.773E-04 0.243E+03 0.488E+02 0.819E+01 -.283E+03 -.551E+02 -.112E+02 0.399E+02 0.621E+01 0.286E+01 -.442E-02 0.360E-03 -.774E-04 -.243E+03 0.488E+02 -.819E+01 0.283E+03 -.551E+02 0.112E+02 -.399E+02 0.621E+01 -.286E+01 0.442E-02 0.360E-03 0.773E-04 -.276E+03 0.197E+02 -.188E-01 0.323E+03 -.206E+02 0.111E+01 -.468E+02 0.780E+00 -.105E+01 0.576E-02 0.227E-02 0.181E-03 0.276E+03 0.197E+02 0.188E-01 -.323E+03 -.206E+02 -.111E+01 0.468E+02 0.780E+00 0.105E+01 -.576E-02 0.227E-02 -.181E-03 0.276E+03 -.197E+02 0.188E-01 -.323E+03 0.206E+02 -.111E+01 0.468E+02 -.780E+00 0.105E+01 -.576E-02 -.227E-02 -.181E-03 -.276E+03 -.197E+02 -.188E-01 0.323E+03 0.206E+02 0.111E+01 -.468E+02 -.780E+00 -.105E+01 0.576E-02 -.227E-02 0.181E-03 -.120E+02 -.457E-05 -.104E+03 -.103E+01 -.865E-11 0.680E+02 0.131E+02 0.271E-19 0.358E+02 0.287E-02 0.166E-06 -.238E-02 0.120E+02 0.457E-05 0.104E+03 0.103E+01 0.950E-11 -.680E+02 -.131E+02 -.271E-19 -.358E+02 -.287E-02 -.166E-06 0.238E-02 0.213E+02 0.734E-05 -.828E+02 -.232E+02 0.698E-11 0.479E+02 0.188E+01 0.271E-19 0.352E+02 0.130E-02 -.868E-07 -.269E-02 -.213E+02 -.734E-05 0.828E+02 0.232E+02 -.791E-11 -.479E+02 -.188E+01 -.271E-19 -.352E+02 -.130E-02 0.868E-07 0.269E-02 0.270E+02 0.564E+02 0.334E+01 -.317E+02 -.225E+02 -.119E+02 0.463E+01 -.340E+02 0.849E+01 0.267E-02 0.451E-03 -.346E-03 -.270E+02 0.564E+02 -.334E+01 0.317E+02 -.225E+02 0.119E+02 -.463E+01 -.340E+02 -.849E+01 -.267E-02 0.451E-03 0.346E-03 -.270E+02 -.564E+02 -.334E+01 0.317E+02 0.225E+02 0.119E+02 -.463E+01 0.340E+02 -.849E+01 -.267E-02 -.451E-03 0.346E-03 0.270E+02 -.564E+02 0.334E+01 -.317E+02 0.225E+02 -.119E+02 0.463E+01 0.340E+02 0.849E+01 0.267E-02 -.451E-03 -.346E-03 -.100E+02 -.926E+02 0.109E+03 -.745E+01 0.680E+02 -.135E+03 0.174E+02 0.247E+02 0.266E+02 0.286E-02 -.139E-02 0.575E-03 0.100E+02 -.926E+02 -.109E+03 0.745E+01 0.680E+02 0.135E+03 -.174E+02 0.247E+02 -.266E+02 -.286E-02 -.139E-02 -.576E-03 0.100E+02 0.926E+02 -.109E+03 0.745E+01 -.680E+02 0.135E+03 -.174E+02 -.247E+02 -.266E+02 -.286E-02 0.139E-02 -.575E-03 -.100E+02 0.926E+02 0.109E+03 -.745E+01 -.680E+02 -.135E+03 0.174E+02 -.247E+02 0.266E+02 0.286E-02 0.139E-02 0.576E-03 -.274E+02 0.747E+02 0.116E+03 0.217E+02 -.416E+02 -.138E+03 0.568E+01 -.332E+02 0.222E+02 0.256E-02 0.183E-02 0.508E-03 0.274E+02 0.747E+02 -.116E+03 -.217E+02 -.416E+02 0.138E+03 -.568E+01 -.332E+02 -.222E+02 -.256E-02 0.183E-02 -.508E-03 0.274E+02 -.747E+02 -.116E+03 -.217E+02 0.416E+02 0.138E+03 -.568E+01 0.332E+02 -.222E+02 -.256E-02 -.183E-02 -.508E-03 -.274E+02 -.747E+02 0.116E+03 0.217E+02 0.416E+02 -.138E+03 0.568E+01 0.332E+02 0.222E+02 0.256E-02 -.183E-02 0.508E-03 -.180E+02 0.421E+02 -.366E+02 0.394E+02 -.206E+02 0.502E+02 -.214E+02 -.215E+02 -.135E+02 0.502E-02 0.114E-02 0.124E-02 0.180E+02 0.421E+02 0.366E+02 -.394E+02 -.206E+02 -.502E+02 0.214E+02 -.215E+02 0.135E+02 -.502E-02 0.114E-02 -.124E-02 0.180E+02 -.421E+02 0.366E+02 -.394E+02 0.206E+02 -.502E+02 0.214E+02 0.215E+02 0.135E+02 -.502E-02 -.114E-02 -.124E-02 -.180E+02 -.421E+02 -.366E+02 0.394E+02 0.206E+02 0.502E+02 -.214E+02 0.215E+02 -.135E+02 0.502E-02 -.114E-02 0.124E-02 0.689E+01 0.582E-05 -.541E+02 -.340E+02 0.249E-11 0.335E+02 0.271E+02 0.000E+00 0.207E+02 0.556E-02 -.175E-06 0.833E-03 -.689E+01 -.582E-05 0.541E+02 0.340E+02 -.242E-11 -.335E+02 -.271E+02 0.000E+00 -.207E+02 -.556E-02 0.175E-06 -.833E-03 -.750E+02 -.588E-05 -.371E+02 0.828E+02 -.115E-11 0.385E+02 -.778E+01 0.000E+00 -.141E+01 0.131E-02 0.235E-07 -.722E-04 0.750E+02 0.588E-05 0.371E+02 -.828E+02 0.129E-11 -.385E+02 0.778E+01 0.000E+00 0.141E+01 -.131E-02 -.235E-07 0.722E-04 0.339E+02 -.203E-05 -.888E+02 -.381E+02 -.141E-11 0.963E+02 0.427E+01 0.000E+00 -.728E+01 0.226E-03 0.265E-07 -.137E-03 -.339E+02 0.203E-05 0.888E+02 0.381E+02 0.153E-11 -.963E+02 -.427E+01 0.000E+00 0.728E+01 -.226E-03 -.265E-07 0.137E-03 -.442E+02 0.246E-05 -.342E+02 0.499E+02 0.100E-11 0.364E+02 -.584E+01 0.169E-20 -.232E+01 0.885E-03 -.163E-07 -.199E-03 0.442E+02 -.246E-05 0.342E+02 -.499E+02 -.113E-11 -.364E+02 0.584E+01 -.169E-20 0.232E+01 -.885E-03 0.163E-07 0.199E-03 0.536E+02 0.546E-06 -.820E+02 -.588E+02 0.920E-12 0.883E+02 0.518E+01 0.000E+00 -.643E+01 -.640E-04 -.673E-08 -.431E-03 -.536E+02 -.546E-06 0.820E+02 0.588E+02 -.107E-11 -.883E+02 -.518E+01 0.000E+00 0.643E+01 0.640E-04 0.673E-08 0.431E-03 -.390E+02 0.311E+02 -.458E+02 0.438E+02 -.334E+02 0.507E+02 -.476E+01 0.225E+01 -.488E+01 0.205E-03 0.957E-04 0.187E-04 0.390E+02 0.311E+02 0.458E+02 -.438E+02 -.334E+02 -.507E+02 0.476E+01 0.225E+01 0.488E+01 -.205E-03 0.956E-04 -.187E-04 0.390E+02 -.311E+02 0.458E+02 -.438E+02 0.334E+02 -.507E+02 0.476E+01 -.225E+01 0.488E+01 -.205E-03 -.957E-04 -.187E-04 -.390E+02 -.311E+02 -.458E+02 0.438E+02 0.334E+02 0.507E+02 -.476E+01 -.225E+01 -.488E+01 0.205E-03 -.956E-04 0.187E-04 0.434E+02 0.667E+02 0.211E+02 -.478E+02 -.727E+02 -.230E+02 0.447E+01 0.608E+01 0.196E+01 0.109E-02 0.367E-03 0.750E-04 -.434E+02 0.667E+02 -.211E+02 0.478E+02 -.727E+02 0.230E+02 -.447E+01 0.608E+01 -.196E+01 -.109E-02 0.367E-03 -.750E-04 -.434E+02 -.667E+02 -.211E+02 0.478E+02 0.727E+02 0.230E+02 -.447E+01 -.608E+01 -.196E+01 -.109E-02 -.367E-03 -.750E-04 0.434E+02 -.667E+02 0.211E+02 -.478E+02 0.727E+02 -.230E+02 0.447E+01 -.608E+01 0.196E+01 0.109E-02 -.367E-03 0.750E-04 -.694E+02 -.318E+02 0.166E+02 0.767E+02 0.331E+02 -.171E+02 -.735E+01 -.133E+01 0.604E+00 0.109E-02 -.122E-03 0.197E-03 0.694E+02 -.318E+02 -.166E+02 -.767E+02 0.331E+02 0.171E+02 0.735E+01 -.133E+01 -.604E+00 -.109E-02 -.122E-03 -.197E-03 0.694E+02 0.318E+02 -.166E+02 -.767E+02 -.331E+02 0.171E+02 0.735E+01 0.133E+01 -.604E+00 -.109E-02 0.122E-03 -.197E-03 -.694E+02 0.318E+02 0.166E+02 0.767E+02 -.331E+02 -.171E+02 -.735E+01 0.133E+01 0.604E+00 0.109E-02 0.122E-03 0.197E-03 0.225E+02 -.550E+02 -.202E+02 -.258E+02 0.602E+02 0.254E+02 0.349E+01 -.524E+01 -.508E+01 0.134E-03 -.284E-03 0.311E-03 -.225E+02 -.550E+02 0.202E+02 0.258E+02 0.602E+02 -.254E+02 -.349E+01 -.524E+01 0.508E+01 -.134E-03 -.284E-03 -.311E-03 -.225E+02 0.550E+02 0.202E+02 0.258E+02 -.602E+02 -.254E+02 -.349E+01 0.524E+01 0.508E+01 -.134E-03 0.284E-03 -.311E-03 0.225E+02 0.550E+02 -.202E+02 -.258E+02 -.602E+02 0.254E+02 0.349E+01 0.524E+01 -.508E+01 0.134E-03 0.284E-03 0.311E-03 -.664E+02 0.499E+02 0.196E+02 0.730E+02 -.541E+02 -.201E+02 -.676E+01 0.417E+01 0.546E+00 0.106E-02 0.407E-03 0.149E-03 0.664E+02 0.499E+02 -.196E+02 -.730E+02 -.541E+02 0.201E+02 0.676E+01 0.417E+01 -.546E+00 -.106E-02 0.407E-03 -.149E-03 0.664E+02 -.499E+02 -.196E+02 -.730E+02 0.541E+02 0.201E+02 0.676E+01 -.417E+01 -.546E+00 -.106E-02 -.407E-03 -.149E-03 -.664E+02 -.499E+02 0.196E+02 0.730E+02 0.541E+02 -.201E+02 -.676E+01 -.417E+01 0.546E+00 0.106E-02 -.407E-03 0.149E-03 0.441E+02 0.489E+02 -.104E+02 -.496E+02 -.533E+02 0.147E+02 0.554E+01 0.434E+01 -.421E+01 -.353E-04 0.608E-03 0.102E-03 -.441E+02 0.489E+02 0.104E+02 0.496E+02 -.533E+02 -.147E+02 -.554E+01 0.434E+01 0.421E+01 0.353E-04 0.608E-03 -.102E-03 -.441E+02 -.489E+02 0.104E+02 0.496E+02 0.533E+02 -.147E+02 -.554E+01 -.434E+01 0.421E+01 0.353E-04 -.608E-03 -.102E-03 0.441E+02 -.489E+02 -.104E+02 -.496E+02 0.533E+02 0.147E+02 0.554E+01 -.434E+01 -.421E+01 -.353E-04 -.608E-03 0.102E-03 -.264E+01 0.826E+02 -.209E+01 0.332E+01 -.903E+02 0.132E+01 -.698E+00 0.774E+01 0.783E+00 0.857E-03 0.303E-03 0.139E-03 0.264E+01 0.826E+02 0.209E+01 -.332E+01 -.903E+02 -.132E+01 0.698E+00 0.774E+01 -.783E+00 -.857E-03 0.303E-03 -.139E-03 0.264E+01 -.826E+02 0.209E+01 -.332E+01 0.903E+02 -.132E+01 0.698E+00 -.774E+01 -.783E+00 -.857E-03 -.303E-03 -.139E-03 -.264E+01 -.826E+02 -.209E+01 0.332E+01 0.903E+02 0.132E+01 -.698E+00 -.774E+01 0.783E+00 0.857E-03 -.303E-03 0.139E-03 0.447E+02 -.124E+02 0.195E+02 -.514E+02 0.144E+02 -.232E+02 0.671E+01 -.205E+01 0.365E+01 0.117E-02 0.341E-03 0.179E-03 -.447E+02 -.124E+02 -.195E+02 0.514E+02 0.144E+02 0.232E+02 -.671E+01 -.205E+01 -.365E+01 -.117E-02 0.341E-03 -.179E-03 -.447E+02 0.124E+02 -.195E+02 0.514E+02 -.144E+02 0.232E+02 -.671E+01 0.205E+01 -.365E+01 -.117E-02 -.341E-03 -.179E-03 0.447E+02 0.124E+02 0.195E+02 -.514E+02 -.144E+02 -.232E+02 0.671E+01 0.205E+01 0.365E+01 0.117E-02 -.341E-03 0.179E-03 -.612E+02 0.157E-05 0.192E+02 0.682E+02 0.161E-13 -.219E+02 -.697E+01 0.000E+00 0.279E+01 0.566E-03 -.316E-07 0.483E-05 0.612E+02 -.157E-05 -.192E+02 -.682E+02 -.131E-13 0.219E+02 0.697E+01 0.000E+00 -.279E+01 -.566E-03 0.316E-07 -.483E-05 0.679E+01 0.880E-06 -.801E+02 -.676E+01 0.113E-11 0.882E+02 0.121E+00 0.000E+00 -.810E+01 0.101E-02 -.176E-07 0.291E-03 -.679E+01 -.880E-06 0.801E+02 0.676E+01 -.422E-12 -.882E+02 -.121E+00 0.000E+00 0.810E+01 -.101E-02 0.176E-07 -.291E-03 ----------------------------------------------------------------------------------------------- -.829E-10 -.103E-09 -.614E-09 -.666E-13 0.244E-13 0.853E-13 0.888E-14 0.178E-14 0.178E-14 -.347E-11 -.274E-11 0.101E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25908 0.00000 4.02545 -0.009894 0.000000 0.030933 5.53420 0.00000 5.49060 0.009894 0.000000 -0.030933 3.08740 0.00000 8.85763 -0.009027 0.000000 -0.036342 15.70589 0.00000 0.65842 0.009027 0.000000 0.036342 22.72004 5.03849 8.05807 -0.059625 0.013423 0.063131 15.62298 5.03849 1.55323 0.059625 0.013423 -0.063131 5.84811 3.17423 1.50561 0.059625 -0.013423 -0.063131 12.94518 3.17423 8.01044 -0.059625 -0.013423 0.063131 9.39664 0.00000 4.75802 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.50921 4.10636 4.73421 0.000000 0.000000 -0.000000 14.28408 4.10636 4.78184 0.000000 0.000000 -0.000000 19.34949 4.06808 2.42982 0.060717 0.294575 -0.118005 18.99353 4.06808 7.18149 -0.060717 0.294575 0.118005 9.21867 4.14464 7.13386 -0.060717 -0.294575 0.118005 9.57462 4.14464 2.38219 0.060717 -0.294575 -0.118005 21.06484 5.45910 4.98023 -0.155287 -0.049300 -0.183850 17.27818 5.45910 4.63108 0.155287 -0.049300 0.183850 7.50331 2.75362 4.58345 0.155287 0.049300 0.183850 11.28998 2.75362 4.93260 -0.155287 0.049300 -0.183850 16.84971 2.73764 9.36601 0.334814 -0.236375 0.123115 21.49331 2.73764 0.24529 -0.334814 -0.236375 -0.123115 11.71845 5.47507 0.19767 -0.334814 0.236375 -0.123115 7.07484 5.47507 9.31838 0.334814 0.236375 0.123115 3.91616 0.00000 2.61090 -0.027835 0.000000 0.034411 14.87713 0.00000 6.90515 0.027835 0.000000 -0.034411 2.19502 0.00000 5.83394 -0.077510 0.000000 -0.039570 16.59827 0.00000 3.68211 0.077510 0.000000 0.039570 22.91595 6.42239 1.40612 0.062812 0.019862 0.007914 15.42707 6.42239 8.20519 -0.062812 0.019862 -0.007914 5.65221 1.79033 8.15756 -0.062812 -0.019862 -0.007914 13.14108 1.79033 1.35849 0.062812 -0.019862 0.007914 20.27295 3.79681 8.74859 0.016162 0.134997 -0.054818 18.07007 3.79681 0.86271 -0.016162 0.134997 0.054818 8.29521 4.41591 0.81508 -0.016162 -0.134997 0.054818 10.49808 4.41591 8.70096 0.016162 -0.134997 -0.054818 20.65232 4.42999 4.01535 -0.017179 -0.033584 -0.083416 17.69070 4.42999 5.59596 0.017179 -0.033584 0.083416 7.91583 3.78273 5.54833 0.017179 0.033584 0.083416 10.87746 3.78273 3.96772 -0.017179 0.033584 -0.083416 20.50550 5.15960 6.32186 0.189397 0.139909 0.041415 17.83752 5.15960 3.28944 -0.189397 0.139909 -0.041415 8.06265 3.05312 3.24181 -0.189397 -0.139909 -0.041415 10.73064 3.05312 6.27423 0.189397 -0.139909 0.041415 20.62065 6.81169 4.54021 0.135978 0.034282 -0.029160 17.72237 6.81169 5.07110 -0.135978 0.034282 0.029160 7.94751 1.40103 5.02347 -0.135978 -0.034282 0.029160 10.84578 1.40103 4.49258 0.135978 -0.034282 -0.029160 20.22318 1.41295 9.18690 0.128903 -0.046658 0.039272 18.11984 1.41295 0.42440 -0.128903 -0.046658 -0.039272 8.34497 6.79977 0.37677 -0.128903 0.046658 -0.039272 10.44832 6.79977 9.13927 0.128903 0.046658 0.039272 20.94302 2.99729 1.61863 0.120986 -0.008280 0.120406 17.40000 2.99729 7.99268 -0.120986 -0.008280 -0.120406 7.62513 5.21543 7.94505 -0.120986 0.008280 -0.120406 11.16816 5.21543 1.57100 0.120986 0.008280 0.120406 22.55944 5.49970 5.06806 -0.117712 0.061349 0.141877 15.78358 5.49970 4.54325 0.117712 0.061349 -0.141877 6.00871 2.71302 4.49562 0.117712 -0.061349 -0.141877 12.78458 2.71302 5.02043 -0.117712 -0.061349 0.141877 3.41440 2.70937 0.18314 0.052472 -0.036750 0.062592 15.37888 2.70937 9.33291 -0.052472 -0.036750 -0.062592 25.15375 5.50335 9.38054 -0.052472 0.036750 -0.062592 13.18927 5.50335 0.23077 0.052472 0.036750 0.062592 0.64697 0.00000 2.08492 0.046995 0.000000 0.025625 18.14632 0.00000 7.43112 -0.046995 0.000000 -0.025625 9.72160 0.00000 6.87998 -0.047402 0.000000 0.228768 9.07169 0.00000 2.63606 0.047402 0.000000 -0.228768 3.65056 2.83956 6.18135 -0.094916 -0.103191 -0.068817 15.14273 2.83956 3.33470 0.094916 -0.103191 0.068817 24.91759 5.37316 3.38233 0.094916 0.103191 0.068817 13.42543 5.37316 6.22897 -0.094916 0.103191 -0.068817 19.94074 5.82263 1.51484 -0.111053 0.067147 0.187490 18.40229 5.82263 8.09647 0.111053 0.067147 -0.187490 8.62742 2.39009 8.04884 0.111053 -0.067147 -0.187490 10.16587 2.39009 1.46721 -0.111053 -0.067147 0.187490 19.48488 2.30149 6.27523 0.001864 -0.130756 -0.026341 18.85814 2.30149 3.33608 -0.001864 -0.130756 0.026341 9.08327 5.91123 3.28845 -0.001864 0.130756 0.026341 9.71002 5.91123 6.22760 0.001864 0.130756 -0.026341 3.58326 3.06741 3.21861 -0.024585 0.017746 0.067776 15.21003 3.06741 6.29744 0.024585 0.017746 -0.067776 24.98489 5.14531 6.34507 0.024585 -0.017746 -0.067776 13.35813 5.14531 3.26624 -0.024585 -0.017746 0.067776 12.00749 0.00000 7.97138 0.072343 0.000000 0.091570 6.78580 0.00000 1.54467 -0.072343 0.000000 -0.091570 1.61561 0.00000 2.28686 0.013467 0.000000 0.001774 17.17768 0.00000 7.22918 -0.013467 0.000000 -0.001774 0.17134 0.00000 2.93270 0.033578 0.000000 0.206000 18.62195 0.00000 6.58335 -0.033578 0.000000 -0.206000 10.66483 0.00000 7.28743 -0.128527 0.000000 -0.197206 8.12846 0.00000 2.22862 0.128527 0.000000 0.197206 9.11687 0.00000 7.64621 -0.009349 0.000000 -0.157523 9.67641 0.00000 1.86984 0.009349 0.000000 0.157523 4.30960 2.50123 6.85873 0.023284 0.004365 0.014103 14.48369 2.50123 2.65732 -0.023284 0.004365 -0.014103 24.25856 5.71149 2.70494 -0.023284 -0.004365 -0.014103 14.08446 5.71149 6.90636 0.023284 -0.004365 0.014103 3.09679 2.05550 5.94234 0.090571 0.128923 0.022150 15.69650 2.05550 3.57371 -0.090571 0.128923 -0.022150 25.47137 6.15722 3.62134 -0.090571 -0.128923 -0.022150 12.87165 6.15722 5.98997 0.090571 -0.128923 0.022150 20.91529 6.01965 1.46029 -0.088326 -0.079827 0.084110 17.42773 6.01965 8.15101 0.088326 -0.079827 -0.084110 7.65286 2.19307 8.10339 0.088326 0.079827 -0.084110 11.14043 2.19307 1.41266 -0.088326 0.079827 0.084110 19.54552 6.47254 2.13310 0.123080 -0.034918 0.109637 18.79750 6.47254 7.47820 -0.123080 -0.034918 -0.109637 9.02263 1.74018 7.43057 -0.123080 0.034918 -0.109637 9.77066 1.74018 2.08548 0.123080 0.034918 0.109637 20.31403 1.77187 6.22779 -0.118747 0.079499 0.063889 18.02900 1.77187 3.38351 0.118747 0.079499 -0.063889 8.25413 6.44084 3.33588 0.118747 -0.079499 -0.063889 10.53916 6.44084 6.18016 -0.118747 -0.079499 0.063889 18.84425 1.75934 6.77789 0.058821 -0.131702 0.160102 19.49877 1.75934 2.83342 -0.058821 -0.131702 -0.160102 9.72391 6.45338 2.78579 -0.058821 0.131702 -0.160102 9.06938 6.45338 6.73026 0.058821 0.131702 0.160102 3.66183 2.08813 3.11332 0.011465 0.023462 0.021054 15.13146 2.08813 6.40273 -0.011465 0.023462 -0.021054 24.90633 6.12459 6.45036 -0.011465 -0.023462 -0.021054 13.43669 6.12459 3.16095 0.011465 -0.023462 0.021054 22.29135 3.30747 2.85271 0.010553 -0.048964 -0.001315 16.05167 3.30747 6.75859 -0.010553 -0.048964 0.001315 6.27681 4.90525 6.71097 -0.010553 0.048964 0.001315 12.51648 4.90525 2.80508 0.010553 0.048964 -0.001315 12.94002 0.00000 7.62732 -0.001215 0.000000 0.060095 5.85327 0.00000 1.88873 0.001215 0.000000 -0.060095 12.01803 0.00000 8.95412 0.150268 0.000000 -0.028632 6.77526 0.00000 0.56193 -0.150268 0.000000 0.028632 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.6325635689 eV energy without entropy= -687.6325635689 energy(sigma->0) = -687.63256357 d Force = 0.8428140E-01[ 0.193E-02, 0.167E+00] d Energy = 0.9193865E-01-0.766E-02 d Force = 0.2792240E+02[ 0.277E+02, 0.282E+02] d Ewald = 0.1263988E+02 0.153E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1975993E-01 (-0.9881306E-01) number of electron 560.0000037 magnetization augmentation part 35.1454814 magnetization free energy = -0.675521512294E+03 energy without entropy= -0.675521512294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3382057E-03 (-0.2525658E-02) number of electron 560.0000037 magnetization augmentation part 35.1631110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0259 1.0259 free energy = -0.675521850499E+03 energy without entropy= -0.675521850499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4013048E-03 (-0.1402971E-03) number of electron 560.0000037 magnetization augmentation part 35.1658889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3184 1.3184 1.3184 free energy = -0.675521449195E+03 energy without entropy= -0.675521449195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.9768063E-04 (-0.3629651E-04) number of electron 560.0000037 magnetization augmentation part 35.1624833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3564 2.0662 1.0015 1.0015 free energy = -0.675521351514E+03 energy without entropy= -0.675521351514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.7373848E-05 (-0.6443277E-05) number of electron 560.0000037 magnetization augmentation part 35.1624833 magnetization free energy = -0.675521344140E+03 energy without entropy= -0.675521344140E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2996 2 -35.2996 3 -34.9849 4 -34.9849 5 -34.9199 6 -34.9199 7 -34.9199 8 -34.9199 9 -39.1793 10 -39.3055 11 -38.9839 12 -38.9839 13 -38.7291 14 -38.7291 15 -38.7291 16 -38.7291 17 -94.8927 18 -94.8927 19 -94.8927 20 -94.8927 21 -94.6708 22 -94.6708 23 -94.6708 24 -94.6708 25 -93.8603 26 -93.8603 27 -93.6276 28 -93.6276 29 -93.2532 30 -93.2532 31 -93.2532 32 -93.2532 33 -74.2054 34 -74.2054 35 -74.2054 36 -74.2054 37 -74.3263 38 -74.3263 39 -74.3263 40 -74.3263 41 -74.4270 42 -74.4270 43 -74.4270 44 -74.4270 45 -74.4907 46 -74.4907 47 -74.4907 48 -74.4907 49 -74.3089 50 -74.3089 51 -74.3089 52 -74.3089 53 -74.3860 54 -74.3860 55 -74.3860 56 -74.3860 57 -74.5068 58 -74.5068 59 -74.5068 60 -74.5068 61 -74.0446 62 -74.0446 63 -74.0446 64 -74.0446 65 -76.1935 66 -76.1935 67 -75.5263 68 -75.5263 69 -75.2030 70 -75.2030 71 -75.2030 72 -75.2030 73 -74.6216 74 -74.6216 75 -74.6216 76 -74.6216 77 -75.1333 78 -75.1333 79 -75.1333 80 -75.1333 81 -75.0899 82 -75.0899 83 -75.0899 84 -75.0899 85 -75.3869 86 -75.3869 87 -39.3630 88 -39.3630 89 -40.1941 90 -40.1941 91 -38.1199 92 -38.1199 93 -39.7943 94 -39.7943 95 -38.3240 96 -38.3240 97 -38.3240 98 -38.3240 99 -38.8084 100 -38.8083 101 -38.8084 102 -38.8083 103 -37.9178 104 -37.9178 105 -37.9178 106 -37.9178 107 -38.5883 108 -38.5883 109 -38.5883 110 -38.5883 111 -38.7383 112 -38.7383 113 -38.7383 114 -38.7383 115 -39.0150 116 -39.0150 117 -39.0150 118 -39.0150 119 -38.6173 120 -38.6173 121 -38.6173 122 -38.6173 123 -38.3319 124 -38.3320 125 -38.3319 126 -38.3320 127 -38.7880 128 -38.7880 129 -38.9522 130 -38.9522 E-fermi : -0.2062 XC(G=0): -8.5860 alpha+bet : -7.7901 Fermi energy: -0.2062413761 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0229 2.00000 2 -28.0229 2.00000 3 -27.7248 2.00000 4 -27.7247 2.00000 5 -27.6562 2.00000 6 -27.6562 2.00000 7 -27.6497 2.00000 8 -27.6497 2.00000 9 -23.3343 2.00000 10 -23.3243 2.00000 11 -23.2691 2.00000 12 -23.2661 2.00000 13 -23.0989 2.00000 14 -23.0923 2.00000 15 -23.0421 2.00000 16 -23.0366 2.00000 17 -20.9021 2.00000 18 -20.8911 2.00000 19 -20.4279 2.00000 20 -20.4153 2.00000 21 -19.9216 2.00000 22 -19.9077 2.00000 23 -19.9007 2.00000 24 -19.8760 2.00000 25 -19.8614 2.00000 26 -19.8359 2.00000 27 -19.8243 2.00000 28 -19.8176 2.00000 29 -19.8049 2.00000 30 -19.8004 2.00000 31 -19.7436 2.00000 32 -19.7410 2.00000 33 -19.6879 2.00000 34 -19.6816 2.00000 35 -19.4033 2.00000 36 -19.3738 2.00000 37 -19.3246 2.00000 38 -19.2910 2.00000 39 -19.1658 2.00000 40 -19.1236 2.00000 41 -19.0947 2.00000 42 -19.0748 2.00000 43 -19.0610 2.00000 44 -19.0600 2.00000 45 -19.0597 2.00000 46 -19.0499 2.00000 47 -19.0395 2.00000 48 -19.0281 2.00000 49 -19.0057 2.00000 50 -18.9757 2.00000 51 -18.9366 2.00000 52 -18.8939 2.00000 53 -18.8896 2.00000 54 -18.8834 2.00000 55 -18.8412 2.00000 56 -18.8381 2.00000 57 -18.8367 2.00000 58 -18.8153 2.00000 59 -18.8111 2.00000 60 -18.7907 2.00000 61 -18.7626 2.00000 62 -18.7382 2.00000 63 -13.4775 2.00000 64 -13.4766 2.00000 65 -13.1774 2.00000 66 -13.1773 2.00000 67 -12.9934 2.00000 68 -12.9909 2.00000 69 -12.8612 2.00000 70 -12.8609 2.00000 71 -11.5484 2.00000 72 -11.5483 2.00000 73 -11.5224 2.00000 74 -11.5198 2.00000 75 -11.4964 2.00000 76 -11.4963 2.00000 77 -11.2638 2.00000 78 -11.2601 2.00000 79 -11.2544 2.00000 80 -11.2516 2.00000 81 -11.2327 2.00000 82 -11.2298 2.00000 83 -11.2288 2.00000 84 -11.2178 2.00000 85 -11.2015 2.00000 86 -11.2005 2.00000 87 -11.1682 2.00000 88 -11.1638 2.00000 89 -11.1573 2.00000 90 -11.1571 2.00000 91 -11.1541 2.00000 92 -11.1503 2.00000 93 -11.1352 2.00000 94 -11.1346 2.00000 95 -9.4590 2.00000 96 -9.2743 2.00000 97 -9.2239 2.00000 98 -9.0546 2.00000 99 -9.0483 2.00000 100 -8.8837 2.00000 101 -8.8262 2.00000 102 -8.7653 2.00000 103 -8.7156 2.00000 104 -8.6547 2.00000 105 -8.3575 2.00000 106 -8.3317 2.00000 107 -8.0093 2.00000 108 -7.9995 2.00000 109 -7.9709 2.00000 110 -7.8778 2.00000 111 -7.7610 2.00000 112 -7.7479 2.00000 113 -7.7294 2.00000 114 -7.6409 2.00000 115 -7.6127 2.00000 116 -7.6034 2.00000 117 -7.5975 2.00000 118 -7.5668 2.00000 119 -7.5509 2.00000 120 -7.4765 2.00000 121 -7.3938 2.00000 122 -7.3357 2.00000 123 -7.3205 2.00000 124 -7.2548 2.00000 125 -7.0147 2.00000 126 -6.9408 2.00000 127 -6.9004 2.00000 128 -6.8755 2.00000 129 -6.7343 2.00000 130 -6.6997 2.00000 131 -6.6311 2.00000 132 -6.6184 2.00000 133 -6.5664 2.00000 134 -6.5511 2.00000 135 -6.5442 2.00000 136 -6.4232 2.00000 137 -6.3598 2.00000 138 -6.3451 2.00000 139 -6.2614 2.00000 140 -6.2129 2.00000 141 -6.1854 2.00000 142 -6.1736 2.00000 143 -6.1054 2.00000 144 -6.1014 2.00000 145 -5.9487 2.00000 146 -5.9311 2.00000 147 -5.7823 2.00000 148 -5.7153 2.00000 149 -5.6948 2.00000 150 -5.6759 2.00000 151 -5.5604 2.00000 152 -5.4846 2.00000 153 -5.3628 2.00000 154 -5.3420 2.00000 155 -5.0293 2.00000 156 -4.9870 2.00000 157 -4.9676 2.00000 158 -4.7671 2.00000 159 -4.7484 2.00000 160 -4.6994 2.00000 161 -4.6916 2.00000 162 -4.5330 2.00000 163 -4.5007 2.00000 164 -4.3917 2.00000 165 -4.3251 2.00000 166 -4.1786 2.00000 167 -4.0666 2.00000 168 -3.9931 2.00000 169 -3.9431 2.00000 170 -3.7592 2.00000 171 -3.6450 2.00000 172 -3.6272 2.00000 173 -3.5374 2.00000 174 -3.5229 2.00000 175 -3.5113 2.00000 176 -3.4309 2.00000 177 -3.4299 2.00000 178 -3.3727 2.00000 179 -3.3421 2.00000 180 -3.3226 2.00000 181 -3.2670 2.00000 182 -3.2585 2.00000 183 -3.2333 2.00000 184 -3.2178 2.00000 185 -3.1607 2.00000 186 -3.1350 2.00000 187 -3.1333 2.00000 188 -3.1049 2.00000 189 -3.0904 2.00000 190 -3.0202 2.00000 191 -2.9662 2.00000 192 -2.9624 2.00000 193 -2.9603 2.00000 194 -2.9589 2.00000 195 -2.8878 2.00000 196 -2.8615 2.00000 197 -2.8339 2.00000 198 -2.8204 2.00000 199 -2.8181 2.00000 200 -2.7554 2.00000 201 -2.7504 2.00000 202 -2.6449 2.00000 203 -2.6404 2.00000 204 -2.6286 2.00000 205 -2.5772 2.00000 206 -2.5665 2.00000 207 -2.5389 2.00000 208 -2.4990 2.00000 209 -2.4885 2.00000 210 -2.4359 2.00000 211 -2.4160 2.00000 212 -2.3894 2.00000 213 -2.3755 2.00000 214 -2.3477 2.00000 215 -2.3393 2.00000 216 -2.3115 2.00000 217 -2.3057 2.00000 218 -2.2173 2.00000 219 -2.2021 2.00000 220 -2.1934 2.00000 221 -2.1119 2.00000 222 -2.1065 2.00000 223 -2.0579 2.00000 224 -1.9270 2.00000 225 -1.8836 2.00000 226 -1.8770 2.00000 227 -1.8710 2.00000 228 -1.8234 2.00000 229 -1.7549 2.00000 230 -1.7240 2.00000 231 -1.6694 2.00000 232 -1.6668 2.00000 233 -1.6573 2.00000 234 -1.5839 2.00000 235 -1.5790 2.00000 236 -1.5407 2.00000 237 -1.5103 2.00000 238 -1.4871 2.00000 239 -1.4766 2.00000 240 -1.4386 2.00000 241 -1.3898 2.00000 242 -1.3733 2.00000 243 -1.3330 2.00000 244 -1.3225 2.00000 245 -1.2390 2.00000 246 -1.1863 2.00000 247 -1.1759 2.00000 248 -1.1700 2.00000 249 -1.0833 2.00000 250 -1.0784 2.00000 251 -1.0386 2.00000 252 -1.0343 2.00000 253 -1.0330 2.00000 254 -0.9963 2.00000 255 -0.9814 2.00000 256 -0.9520 2.00000 257 -0.9470 2.00000 258 -0.9290 2.00000 259 -0.8995 2.00000 260 -0.8947 2.00000 261 -0.8757 2.00000 262 -0.8492 2.00000 263 -0.8210 2.00000 264 -0.8134 2.00000 265 -0.8070 2.00000 266 -0.7396 2.00000 267 -0.7345 2.00000 268 -0.7204 2.00000 269 -0.7111 2.00000 270 -0.7024 2.00000 271 -0.6942 2.00000 272 -0.6783 2.00000 273 -0.6367 2.00000 274 -0.6233 2.00000 275 -0.5560 2.00000 276 -0.5492 2.00000 277 -0.5449 2.00000 278 -0.5382 2.00000 279 -0.5067 2.00000 280 -0.4575 2.00000 281 4.3353 0.00000 282 5.1261 0.00000 283 5.6303 0.00000 284 5.9186 0.00000 285 5.9991 0.00000 286 6.3758 0.00000 287 6.4038 0.00000 288 6.4363 0.00000 289 6.4815 0.00000 290 6.5097 0.00000 291 6.9267 0.00000 292 6.9561 0.00000 293 7.0384 0.00000 294 7.1094 0.00000 295 7.1679 0.00000 296 7.2482 0.00000 297 7.3220 0.00000 298 7.3464 0.00000 299 7.4681 0.00000 300 7.5023 0.00000 301 7.5476 0.00000 302 7.5947 0.00000 303 7.6027 0.00000 304 7.7092 0.00000 305 7.7438 0.00000 306 7.7633 0.00000 307 7.8196 0.00000 308 7.8227 0.00000 309 7.8617 0.00000 310 7.9140 0.00000 311 7.9269 0.00000 312 7.9469 0.00000 313 7.9548 0.00000 314 8.0273 0.00000 315 8.1281 0.00000 316 8.1496 0.00000 317 8.1827 0.00000 318 8.2174 0.00000 319 8.2204 0.00000 320 8.2215 0.00000 321 8.2405 0.00000 322 8.2578 0.00000 323 8.2659 0.00000 324 8.3589 0.00000 325 8.3643 0.00000 326 8.4146 0.00000 327 8.4217 0.00000 328 8.4699 0.00000 329 8.4779 0.00000 330 8.5151 0.00000 331 8.5289 0.00000 332 8.5932 0.00000 333 8.6620 0.00000 334 8.6694 0.00000 335 8.7554 0.00000 336 8.7753 0.00000 337 8.7771 0.00000 338 8.8320 0.00000 339 8.8663 0.00000 340 8.8668 0.00000 341 8.9023 0.00000 342 8.9204 0.00000 343 8.9494 0.00000 344 8.9805 0.00000 345 9.0205 0.00000 346 9.0598 0.00000 347 9.0927 0.00000 348 9.0962 0.00000 349 9.1081 0.00000 350 9.1650 0.00000 351 9.2281 0.00000 352 9.2586 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0229 2.00000 2 -28.0229 2.00000 3 -27.7248 2.00000 4 -27.7248 2.00000 5 -27.6562 2.00000 6 -27.6562 2.00000 7 -27.6497 2.00000 8 -27.6497 2.00000 9 -23.3334 2.00000 10 -23.3253 2.00000 11 -23.2700 2.00000 12 -23.2652 2.00000 13 -23.0995 2.00000 14 -23.0917 2.00000 15 -23.0415 2.00000 16 -23.0372 2.00000 17 -20.9021 2.00000 18 -20.8912 2.00000 19 -20.4279 2.00000 20 -20.4154 2.00000 21 -19.9240 2.00000 22 -19.9042 2.00000 23 -19.8989 2.00000 24 -19.8779 2.00000 25 -19.8651 2.00000 26 -19.8293 2.00000 27 -19.8250 2.00000 28 -19.8199 2.00000 29 -19.8042 2.00000 30 -19.8019 2.00000 31 -19.7437 2.00000 32 -19.7424 2.00000 33 -19.6845 2.00000 34 -19.6839 2.00000 35 -19.4037 2.00000 36 -19.3736 2.00000 37 -19.3237 2.00000 38 -19.2914 2.00000 39 -19.1656 2.00000 40 -19.1270 2.00000 41 -19.0966 2.00000 42 -19.0735 2.00000 43 -19.0611 2.00000 44 -19.0598 2.00000 45 -19.0570 2.00000 46 -19.0441 2.00000 47 -19.0405 2.00000 48 -19.0312 2.00000 49 -19.0052 2.00000 50 -18.9772 2.00000 51 -18.9372 2.00000 52 -18.8937 2.00000 53 -18.8904 2.00000 54 -18.8833 2.00000 55 -18.8410 2.00000 56 -18.8380 2.00000 57 -18.8366 2.00000 58 -18.8145 2.00000 59 -18.8103 2.00000 60 -18.7912 2.00000 61 -18.7633 2.00000 62 -18.7381 2.00000 63 -13.4772 2.00000 64 -13.4769 2.00000 65 -13.1775 2.00000 66 -13.1772 2.00000 67 -12.9927 2.00000 68 -12.9916 2.00000 69 -12.8615 2.00000 70 -12.8604 2.00000 71 -11.5487 2.00000 72 -11.5481 2.00000 73 -11.5216 2.00000 74 -11.5206 2.00000 75 -11.4964 2.00000 76 -11.4962 2.00000 77 -11.2621 2.00000 78 -11.2620 2.00000 79 -11.2536 2.00000 80 -11.2536 2.00000 81 -11.2314 2.00000 82 -11.2303 2.00000 83 -11.2243 2.00000 84 -11.2233 2.00000 85 -11.2007 2.00000 86 -11.2007 2.00000 87 -11.1663 2.00000 88 -11.1661 2.00000 89 -11.1570 2.00000 90 -11.1567 2.00000 91 -11.1527 2.00000 92 -11.1525 2.00000 93 -11.1349 2.00000 94 -11.1347 2.00000 95 -9.4362 2.00000 96 -9.3266 2.00000 97 -9.1970 2.00000 98 -9.1090 2.00000 99 -8.9430 2.00000 100 -8.8686 2.00000 101 -8.8434 2.00000 102 -8.8261 2.00000 103 -8.6853 2.00000 104 -8.6753 2.00000 105 -8.3563 2.00000 106 -8.3298 2.00000 107 -8.0081 2.00000 108 -8.0012 2.00000 109 -7.9662 2.00000 110 -7.8790 2.00000 111 -7.7641 2.00000 112 -7.7450 2.00000 113 -7.7076 2.00000 114 -7.6836 2.00000 115 -7.6189 2.00000 116 -7.6124 2.00000 117 -7.5670 2.00000 118 -7.5443 2.00000 119 -7.5293 2.00000 120 -7.4973 2.00000 121 -7.4031 2.00000 122 -7.3529 2.00000 123 -7.3018 2.00000 124 -7.2597 2.00000 125 -6.9881 2.00000 126 -6.9845 2.00000 127 -6.9076 2.00000 128 -6.9072 2.00000 129 -6.7022 2.00000 130 -6.6755 2.00000 131 -6.6426 2.00000 132 -6.6274 2.00000 133 -6.5469 2.00000 134 -6.5403 2.00000 135 -6.5132 2.00000 136 -6.4224 2.00000 137 -6.4134 2.00000 138 -6.3522 2.00000 139 -6.2536 2.00000 140 -6.1989 2.00000 141 -6.1980 2.00000 142 -6.1772 2.00000 143 -6.1024 2.00000 144 -6.1011 2.00000 145 -5.9612 2.00000 146 -5.9184 2.00000 147 -5.7687 2.00000 148 -5.7282 2.00000 149 -5.6909 2.00000 150 -5.6718 2.00000 151 -5.5631 2.00000 152 -5.4824 2.00000 153 -5.3569 2.00000 154 -5.3549 2.00000 155 -5.0052 2.00000 156 -4.9990 2.00000 157 -4.9432 2.00000 158 -4.8082 2.00000 159 -4.7582 2.00000 160 -4.6938 2.00000 161 -4.6595 2.00000 162 -4.5355 2.00000 163 -4.5226 2.00000 164 -4.3932 2.00000 165 -4.3079 2.00000 166 -4.1901 2.00000 167 -4.0640 2.00000 168 -4.0016 2.00000 169 -3.9565 2.00000 170 -3.7761 2.00000 171 -3.6187 2.00000 172 -3.5681 2.00000 173 -3.5596 2.00000 174 -3.5516 2.00000 175 -3.4941 2.00000 176 -3.4487 2.00000 177 -3.4125 2.00000 178 -3.3970 2.00000 179 -3.3791 2.00000 180 -3.3450 2.00000 181 -3.2399 2.00000 182 -3.2326 2.00000 183 -3.2040 2.00000 184 -3.1962 2.00000 185 -3.1567 2.00000 186 -3.1412 2.00000 187 -3.1331 2.00000 188 -3.1284 2.00000 189 -3.0895 2.00000 190 -3.0610 2.00000 191 -2.9803 2.00000 192 -2.9555 2.00000 193 -2.9546 2.00000 194 -2.9279 2.00000 195 -2.8964 2.00000 196 -2.8819 2.00000 197 -2.8495 2.00000 198 -2.8146 2.00000 199 -2.8122 2.00000 200 -2.7613 2.00000 201 -2.7166 2.00000 202 -2.7030 2.00000 203 -2.6394 2.00000 204 -2.5990 2.00000 205 -2.5700 2.00000 206 -2.5490 2.00000 207 -2.5123 2.00000 208 -2.5060 2.00000 209 -2.4494 2.00000 210 -2.4272 2.00000 211 -2.4036 2.00000 212 -2.3881 2.00000 213 -2.3801 2.00000 214 -2.3658 2.00000 215 -2.3343 2.00000 216 -2.3295 2.00000 217 -2.2750 2.00000 218 -2.2617 2.00000 219 -2.2137 2.00000 220 -2.1815 2.00000 221 -2.1154 2.00000 222 -2.1062 2.00000 223 -2.0427 2.00000 224 -1.9499 2.00000 225 -1.9009 2.00000 226 -1.8770 2.00000 227 -1.8474 2.00000 228 -1.8394 2.00000 229 -1.7387 2.00000 230 -1.7380 2.00000 231 -1.6701 2.00000 232 -1.6662 2.00000 233 -1.6301 2.00000 234 -1.6206 2.00000 235 -1.5767 2.00000 236 -1.5405 2.00000 237 -1.5082 2.00000 238 -1.4889 2.00000 239 -1.4751 2.00000 240 -1.4183 2.00000 241 -1.3952 2.00000 242 -1.3809 2.00000 243 -1.3354 2.00000 244 -1.3261 2.00000 245 -1.2696 2.00000 246 -1.1967 2.00000 247 -1.1566 2.00000 248 -1.1395 2.00000 249 -1.0708 2.00000 250 -1.0588 2.00000 251 -1.0520 2.00000 252 -1.0480 2.00000 253 -1.0183 2.00000 254 -1.0149 2.00000 255 -0.9788 2.00000 256 -0.9783 2.00000 257 -0.9442 2.00000 258 -0.9336 2.00000 259 -0.9006 2.00000 260 -0.8834 2.00000 261 -0.8720 2.00000 262 -0.8445 2.00000 263 -0.8206 2.00000 264 -0.7971 2.00000 265 -0.7706 2.00000 266 -0.7681 2.00000 267 -0.7609 2.00000 268 -0.7322 2.00000 269 -0.7090 2.00000 270 -0.7023 2.00000 271 -0.6798 2.00000 272 -0.6617 2.00000 273 -0.6403 2.00000 274 -0.6398 2.00000 275 -0.5991 2.00000 276 -0.5426 2.00000 277 -0.5399 2.00000 278 -0.5191 2.00000 279 -0.4908 2.00000 280 -0.4727 2.00000 281 4.6248 0.00000 282 4.7756 0.00000 283 5.7104 0.00000 284 5.8199 0.00000 285 5.9095 0.00000 286 6.2258 0.00000 287 6.3747 0.00000 288 6.4892 0.00000 289 6.6378 0.00000 290 6.7777 0.00000 291 6.8335 0.00000 292 6.9431 0.00000 293 7.1149 0.00000 294 7.1150 0.00000 295 7.2064 0.00000 296 7.2387 0.00000 297 7.3068 0.00000 298 7.3753 0.00000 299 7.4681 0.00000 300 7.5236 0.00000 301 7.5345 0.00000 302 7.5870 0.00000 303 7.5949 0.00000 304 7.6398 0.00000 305 7.7293 0.00000 306 7.7571 0.00000 307 7.7740 0.00000 308 7.8529 0.00000 309 7.8680 0.00000 310 7.8760 0.00000 311 7.9297 0.00000 312 7.9689 0.00000 313 7.9805 0.00000 314 8.0651 0.00000 315 8.0882 0.00000 316 8.0938 0.00000 317 8.1265 0.00000 318 8.1665 0.00000 319 8.1860 0.00000 320 8.1995 0.00000 321 8.2294 0.00000 322 8.2614 0.00000 323 8.3466 0.00000 324 8.3514 0.00000 325 8.4379 0.00000 326 8.4445 0.00000 327 8.4825 0.00000 328 8.5145 0.00000 329 8.5171 0.00000 330 8.5725 0.00000 331 8.5991 0.00000 332 8.6029 0.00000 333 8.6486 0.00000 334 8.6635 0.00000 335 8.6945 0.00000 336 8.7252 0.00000 337 8.7728 0.00000 338 8.7913 0.00000 339 8.8109 0.00000 340 8.8153 0.00000 341 8.8639 0.00000 342 8.8708 0.00000 343 8.9244 0.00000 344 8.9966 0.00000 345 8.9999 0.00000 346 9.0655 0.00000 347 9.1005 0.00000 348 9.1307 0.00000 349 9.1464 0.00000 350 9.1896 0.00000 351 9.2212 0.00000 352 9.2418 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0229 2.00000 2 -28.0229 2.00000 3 -27.7248 2.00000 4 -27.7247 2.00000 5 -27.6562 2.00000 6 -27.6561 2.00000 7 -27.6497 2.00000 8 -27.6497 2.00000 9 -23.3324 2.00000 10 -23.3262 2.00000 11 -23.2712 2.00000 12 -23.2642 2.00000 13 -23.1001 2.00000 14 -23.0911 2.00000 15 -23.0409 2.00000 16 -23.0378 2.00000 17 -20.9021 2.00000 18 -20.8913 2.00000 19 -20.4278 2.00000 20 -20.4154 2.00000 21 -19.9255 2.00000 22 -19.9031 2.00000 23 -19.8949 2.00000 24 -19.8790 2.00000 25 -19.8697 2.00000 26 -19.8289 2.00000 27 -19.8253 2.00000 28 -19.8151 2.00000 29 -19.8046 2.00000 30 -19.8045 2.00000 31 -19.7464 2.00000 32 -19.7406 2.00000 33 -19.6855 2.00000 34 -19.6825 2.00000 35 -19.4036 2.00000 36 -19.3737 2.00000 37 -19.3235 2.00000 38 -19.2917 2.00000 39 -19.1654 2.00000 40 -19.1299 2.00000 41 -19.0991 2.00000 42 -19.0697 2.00000 43 -19.0612 2.00000 44 -19.0594 2.00000 45 -19.0580 2.00000 46 -19.0400 2.00000 47 -19.0392 2.00000 48 -19.0327 2.00000 49 -19.0056 2.00000 50 -18.9793 2.00000 51 -18.9369 2.00000 52 -18.8928 2.00000 53 -18.8916 2.00000 54 -18.8841 2.00000 55 -18.8404 2.00000 56 -18.8395 2.00000 57 -18.8358 2.00000 58 -18.8129 2.00000 59 -18.8102 2.00000 60 -18.7917 2.00000 61 -18.7642 2.00000 62 -18.7379 2.00000 63 -13.4778 2.00000 64 -13.4763 2.00000 65 -13.1778 2.00000 66 -13.1769 2.00000 67 -12.9923 2.00000 68 -12.9920 2.00000 69 -12.8622 2.00000 70 -12.8596 2.00000 71 -11.5491 2.00000 72 -11.5479 2.00000 73 -11.5213 2.00000 74 -11.5208 2.00000 75 -11.4963 2.00000 76 -11.4963 2.00000 77 -11.2635 2.00000 78 -11.2601 2.00000 79 -11.2548 2.00000 80 -11.2512 2.00000 81 -11.2341 2.00000 82 -11.2296 2.00000 83 -11.2283 2.00000 84 -11.2188 2.00000 85 -11.2013 2.00000 86 -11.2011 2.00000 87 -11.1683 2.00000 88 -11.1637 2.00000 89 -11.1587 2.00000 90 -11.1562 2.00000 91 -11.1548 2.00000 92 -11.1494 2.00000 93 -11.1354 2.00000 94 -11.1344 2.00000 95 -9.4602 2.00000 96 -9.2651 2.00000 97 -9.2059 2.00000 98 -9.0807 2.00000 99 -9.0122 2.00000 100 -8.9015 2.00000 101 -8.8260 2.00000 102 -8.8133 2.00000 103 -8.7485 2.00000 104 -8.5884 2.00000 105 -8.3566 2.00000 106 -8.3325 2.00000 107 -8.0062 2.00000 108 -8.0037 2.00000 109 -7.9649 2.00000 110 -7.8799 2.00000 111 -7.7615 2.00000 112 -7.7332 2.00000 113 -7.7310 2.00000 114 -7.6597 2.00000 115 -7.6476 2.00000 116 -7.6008 2.00000 117 -7.5652 2.00000 118 -7.5574 2.00000 119 -7.5049 2.00000 120 -7.4950 2.00000 121 -7.4105 2.00000 122 -7.3649 2.00000 123 -7.3244 2.00000 124 -7.2594 2.00000 125 -7.0028 2.00000 126 -6.9182 2.00000 127 -6.9029 2.00000 128 -6.9003 2.00000 129 -6.7811 2.00000 130 -6.7075 2.00000 131 -6.6177 2.00000 132 -6.5757 2.00000 133 -6.5627 2.00000 134 -6.5213 2.00000 135 -6.4869 2.00000 136 -6.4395 2.00000 137 -6.4335 2.00000 138 -6.3544 2.00000 139 -6.2594 2.00000 140 -6.2030 2.00000 141 -6.1908 2.00000 142 -6.1707 2.00000 143 -6.1097 2.00000 144 -6.0945 2.00000 145 -5.9765 2.00000 146 -5.9010 2.00000 147 -5.7563 2.00000 148 -5.7420 2.00000 149 -5.6901 2.00000 150 -5.6671 2.00000 151 -5.5635 2.00000 152 -5.4819 2.00000 153 -5.4087 2.00000 154 -5.3025 2.00000 155 -5.0226 2.00000 156 -4.9824 2.00000 157 -4.9088 2.00000 158 -4.8427 2.00000 159 -4.7748 2.00000 160 -4.6719 2.00000 161 -4.6433 2.00000 162 -4.6010 2.00000 163 -4.4863 2.00000 164 -4.3974 2.00000 165 -4.2996 2.00000 166 -4.1982 2.00000 167 -4.0650 2.00000 168 -4.0014 2.00000 169 -3.9619 2.00000 170 -3.7546 2.00000 171 -3.6316 2.00000 172 -3.6301 2.00000 173 -3.5873 2.00000 174 -3.4898 2.00000 175 -3.4848 2.00000 176 -3.4388 2.00000 177 -3.4387 2.00000 178 -3.4075 2.00000 179 -3.3624 2.00000 180 -3.3569 2.00000 181 -3.2395 2.00000 182 -3.2164 2.00000 183 -3.2128 2.00000 184 -3.1853 2.00000 185 -3.1638 2.00000 186 -3.1552 2.00000 187 -3.1038 2.00000 188 -3.0929 2.00000 189 -3.0885 2.00000 190 -3.0691 2.00000 191 -2.9774 2.00000 192 -2.9571 2.00000 193 -2.9562 2.00000 194 -2.9058 2.00000 195 -2.9022 2.00000 196 -2.8967 2.00000 197 -2.8558 2.00000 198 -2.8205 2.00000 199 -2.7906 2.00000 200 -2.7417 2.00000 201 -2.7190 2.00000 202 -2.6517 2.00000 203 -2.6201 2.00000 204 -2.5985 2.00000 205 -2.5943 2.00000 206 -2.5692 2.00000 207 -2.5600 2.00000 208 -2.4771 2.00000 209 -2.4505 2.00000 210 -2.4331 2.00000 211 -2.4307 2.00000 212 -2.4209 2.00000 213 -2.3891 2.00000 214 -2.3528 2.00000 215 -2.3399 2.00000 216 -2.3021 2.00000 217 -2.2852 2.00000 218 -2.2460 2.00000 219 -2.2299 2.00000 220 -2.1782 2.00000 221 -2.1101 2.00000 222 -2.1017 2.00000 223 -2.0500 2.00000 224 -1.9332 2.00000 225 -1.9195 2.00000 226 -1.8938 2.00000 227 -1.8517 2.00000 228 -1.8188 2.00000 229 -1.7460 2.00000 230 -1.7177 2.00000 231 -1.6672 2.00000 232 -1.6636 2.00000 233 -1.6495 2.00000 234 -1.5991 2.00000 235 -1.5822 2.00000 236 -1.5392 2.00000 237 -1.5053 2.00000 238 -1.4902 2.00000 239 -1.4867 2.00000 240 -1.4179 2.00000 241 -1.3840 2.00000 242 -1.3798 2.00000 243 -1.3669 2.00000 244 -1.3207 2.00000 245 -1.3047 2.00000 246 -1.1925 2.00000 247 -1.1411 2.00000 248 -1.1117 2.00000 249 -1.0723 2.00000 250 -1.0629 2.00000 251 -1.0546 2.00000 252 -1.0528 2.00000 253 -1.0302 2.00000 254 -1.0235 2.00000 255 -0.9722 2.00000 256 -0.9714 2.00000 257 -0.9282 2.00000 258 -0.9106 2.00000 259 -0.9024 2.00000 260 -0.8872 2.00000 261 -0.8670 2.00000 262 -0.8181 2.00000 263 -0.8177 2.00000 264 -0.8064 2.00000 265 -0.8007 2.00000 266 -0.7708 2.00000 267 -0.7477 2.00000 268 -0.7392 2.00000 269 -0.7385 2.00000 270 -0.7014 2.00000 271 -0.6950 2.00000 272 -0.6650 2.00000 273 -0.6290 2.00000 274 -0.6273 2.00000 275 -0.5836 2.00000 276 -0.5768 2.00000 277 -0.5340 2.00000 278 -0.5273 2.00000 279 -0.4920 2.00000 280 -0.4506 2.00000 281 4.7356 0.00000 282 4.9335 0.00000 283 5.1675 0.00000 284 5.9084 0.00000 285 5.9907 0.00000 286 6.3270 0.00000 287 6.3711 0.00000 288 6.3979 0.00000 289 6.5887 0.00000 290 6.7234 0.00000 291 6.9937 0.00000 292 7.0118 0.00000 293 7.1084 0.00000 294 7.1176 0.00000 295 7.2413 0.00000 296 7.3277 0.00000 297 7.3462 0.00000 298 7.3691 0.00000 299 7.4151 0.00000 300 7.5053 0.00000 301 7.5231 0.00000 302 7.5398 0.00000 303 7.6343 0.00000 304 7.6888 0.00000 305 7.7513 0.00000 306 7.7686 0.00000 307 7.7800 0.00000 308 7.8310 0.00000 309 7.8338 0.00000 310 7.8846 0.00000 311 7.8897 0.00000 312 7.9597 0.00000 313 8.0067 0.00000 314 8.0225 0.00000 315 8.0517 0.00000 316 8.1158 0.00000 317 8.1669 0.00000 318 8.1761 0.00000 319 8.2400 0.00000 320 8.2534 0.00000 321 8.2626 0.00000 322 8.2691 0.00000 323 8.3201 0.00000 324 8.3222 0.00000 325 8.3866 0.00000 326 8.4167 0.00000 327 8.4912 0.00000 328 8.4929 0.00000 329 8.5288 0.00000 330 8.5334 0.00000 331 8.5469 0.00000 332 8.5943 0.00000 333 8.6502 0.00000 334 8.7069 0.00000 335 8.7248 0.00000 336 8.7279 0.00000 337 8.7502 0.00000 338 8.7544 0.00000 339 8.7621 0.00000 340 8.8351 0.00000 341 8.8804 0.00000 342 8.9051 0.00000 343 8.9077 0.00000 344 8.9347 0.00000 345 9.0024 0.00000 346 9.0132 0.00000 347 9.0789 0.00000 348 9.0865 0.00000 349 9.1204 0.00000 350 9.1913 0.00000 351 9.1948 0.00000 352 9.2331 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0229 2.00000 2 -28.0229 2.00000 3 -27.7248 2.00000 4 -27.7247 2.00000 5 -27.6562 2.00000 6 -27.6561 2.00000 7 -27.6497 2.00000 8 -27.6497 2.00000 9 -23.3339 2.00000 10 -23.3239 2.00000 11 -23.2689 2.00000 12 -23.2659 2.00000 13 -23.0992 2.00000 14 -23.0926 2.00000 15 -23.0422 2.00000 16 -23.0367 2.00000 17 -20.8981 2.00000 18 -20.8951 2.00000 19 -20.4232 2.00000 20 -20.4199 2.00000 21 -19.9346 2.00000 22 -19.9139 2.00000 23 -19.9015 2.00000 24 -19.8636 2.00000 25 -19.8608 2.00000 26 -19.8281 2.00000 27 -19.8232 2.00000 28 -19.8186 2.00000 29 -19.8045 2.00000 30 -19.7943 2.00000 31 -19.7463 2.00000 32 -19.7423 2.00000 33 -19.6858 2.00000 34 -19.6816 2.00000 35 -19.4299 2.00000 36 -19.3415 2.00000 37 -19.3393 2.00000 38 -19.2749 2.00000 39 -19.1581 2.00000 40 -19.1225 2.00000 41 -19.0949 2.00000 42 -19.0773 2.00000 43 -19.0690 2.00000 44 -19.0653 2.00000 45 -19.0581 2.00000 46 -19.0476 2.00000 47 -19.0383 2.00000 48 -19.0273 2.00000 49 -19.0069 2.00000 50 -18.9760 2.00000 51 -18.9377 2.00000 52 -18.8947 2.00000 53 -18.8935 2.00000 54 -18.8851 2.00000 55 -18.8405 2.00000 56 -18.8402 2.00000 57 -18.8370 2.00000 58 -18.8149 2.00000 59 -18.8100 2.00000 60 -18.7902 2.00000 61 -18.7621 2.00000 62 -18.7382 2.00000 63 -13.4836 2.00000 64 -13.4834 2.00000 65 -13.1675 2.00000 66 -13.1669 2.00000 67 -12.9943 2.00000 68 -12.9920 2.00000 69 -12.8618 2.00000 70 -12.8599 2.00000 71 -11.5498 2.00000 72 -11.5487 2.00000 73 -11.5222 2.00000 74 -11.5207 2.00000 75 -11.4999 2.00000 76 -11.4994 2.00000 77 -11.2635 2.00000 78 -11.2589 2.00000 79 -11.2550 2.00000 80 -11.2512 2.00000 81 -11.2325 2.00000 82 -11.2296 2.00000 83 -11.2291 2.00000 84 -11.2184 2.00000 85 -11.2013 2.00000 86 -11.2006 2.00000 87 -11.1686 2.00000 88 -11.1643 2.00000 89 -11.1590 2.00000 90 -11.1572 2.00000 91 -11.1526 2.00000 92 -11.1498 2.00000 93 -11.1344 2.00000 94 -11.1344 2.00000 95 -9.3780 2.00000 96 -9.1701 2.00000 97 -9.1686 2.00000 98 -9.1203 2.00000 99 -8.9722 2.00000 100 -8.9434 2.00000 101 -8.9170 2.00000 102 -8.8210 2.00000 103 -8.7701 2.00000 104 -8.7593 2.00000 105 -8.3509 2.00000 106 -8.3445 2.00000 107 -8.0061 2.00000 108 -8.0010 2.00000 109 -7.9357 2.00000 110 -7.9108 2.00000 111 -7.7589 2.00000 112 -7.7381 2.00000 113 -7.7123 2.00000 114 -7.6497 2.00000 115 -7.6218 2.00000 116 -7.5947 2.00000 117 -7.5844 2.00000 118 -7.5532 2.00000 119 -7.5080 2.00000 120 -7.4877 2.00000 121 -7.3769 2.00000 122 -7.3564 2.00000 123 -7.3419 2.00000 124 -7.2381 2.00000 125 -7.0297 2.00000 126 -6.9908 2.00000 127 -6.8612 2.00000 128 -6.7955 2.00000 129 -6.7342 2.00000 130 -6.6954 2.00000 131 -6.6263 2.00000 132 -6.6199 2.00000 133 -6.5516 2.00000 134 -6.5011 2.00000 135 -6.4635 2.00000 136 -6.4130 2.00000 137 -6.3342 2.00000 138 -6.3156 2.00000 139 -6.3148 2.00000 140 -6.2739 2.00000 141 -6.2730 2.00000 142 -6.1578 2.00000 143 -6.1408 2.00000 144 -6.1373 2.00000 145 -5.9351 2.00000 146 -5.9323 2.00000 147 -5.7834 2.00000 148 -5.7157 2.00000 149 -5.7067 2.00000 150 -5.6687 2.00000 151 -5.5739 2.00000 152 -5.4682 2.00000 153 -5.3130 2.00000 154 -5.3097 2.00000 155 -5.0581 2.00000 156 -4.9964 2.00000 157 -4.9454 2.00000 158 -4.7800 2.00000 159 -4.7641 2.00000 160 -4.7167 2.00000 161 -4.6853 2.00000 162 -4.5418 2.00000 163 -4.4885 2.00000 164 -4.3904 2.00000 165 -4.3086 2.00000 166 -4.2063 2.00000 167 -4.0675 2.00000 168 -3.9735 2.00000 169 -3.9367 2.00000 170 -3.8118 2.00000 171 -3.6251 2.00000 172 -3.6249 2.00000 173 -3.5779 2.00000 174 -3.5122 2.00000 175 -3.4498 2.00000 176 -3.4498 2.00000 177 -3.4363 2.00000 178 -3.4010 2.00000 179 -3.3782 2.00000 180 -3.3441 2.00000 181 -3.2321 2.00000 182 -3.2022 2.00000 183 -3.1981 2.00000 184 -3.1677 2.00000 185 -3.1337 2.00000 186 -3.1131 2.00000 187 -3.0711 2.00000 188 -3.0673 2.00000 189 -3.0651 2.00000 190 -3.0438 2.00000 191 -3.0340 2.00000 192 -2.9956 2.00000 193 -2.9950 2.00000 194 -2.9630 2.00000 195 -2.8837 2.00000 196 -2.8317 2.00000 197 -2.8287 2.00000 198 -2.8135 2.00000 199 -2.7987 2.00000 200 -2.7398 2.00000 201 -2.7390 2.00000 202 -2.7260 2.00000 203 -2.6611 2.00000 204 -2.6373 2.00000 205 -2.6218 2.00000 206 -2.6035 2.00000 207 -2.5749 2.00000 208 -2.5638 2.00000 209 -2.4657 2.00000 210 -2.4527 2.00000 211 -2.4392 2.00000 212 -2.3941 2.00000 213 -2.3180 2.00000 214 -2.3167 2.00000 215 -2.3096 2.00000 216 -2.2837 2.00000 217 -2.2769 2.00000 218 -2.2001 2.00000 219 -2.1935 2.00000 220 -2.1409 2.00000 221 -2.0945 2.00000 222 -2.0258 2.00000 223 -2.0002 2.00000 224 -1.9054 2.00000 225 -1.9000 2.00000 226 -1.8848 2.00000 227 -1.8813 2.00000 228 -1.8169 2.00000 229 -1.7632 2.00000 230 -1.7471 2.00000 231 -1.6855 2.00000 232 -1.6552 2.00000 233 -1.6525 2.00000 234 -1.6312 2.00000 235 -1.6114 2.00000 236 -1.5938 2.00000 237 -1.5390 2.00000 238 -1.4906 2.00000 239 -1.4754 2.00000 240 -1.4728 2.00000 241 -1.4116 2.00000 242 -1.3808 2.00000 243 -1.3272 2.00000 244 -1.3256 2.00000 245 -1.2009 2.00000 246 -1.1933 2.00000 247 -1.1758 2.00000 248 -1.1215 2.00000 249 -1.1200 2.00000 250 -1.0612 2.00000 251 -1.0568 2.00000 252 -1.0551 2.00000 253 -1.0277 2.00000 254 -1.0075 2.00000 255 -1.0034 2.00000 256 -0.9945 2.00000 257 -0.9401 2.00000 258 -0.9137 2.00000 259 -0.9061 2.00000 260 -0.9059 2.00000 261 -0.8833 2.00000 262 -0.8146 2.00000 263 -0.8021 2.00000 264 -0.7981 2.00000 265 -0.7929 2.00000 266 -0.7809 2.00000 267 -0.7534 2.00000 268 -0.7323 2.00000 269 -0.7287 2.00000 270 -0.7231 2.00000 271 -0.7119 2.00000 272 -0.6787 2.00000 273 -0.6555 2.00000 274 -0.6185 2.00000 275 -0.5511 2.00000 276 -0.5479 2.00000 277 -0.5451 2.00000 278 -0.5450 2.00000 279 -0.4975 2.00000 280 -0.4531 2.00000 281 4.8187 0.00000 282 4.9464 0.00000 283 5.6196 0.00000 284 5.8195 0.00000 285 5.9916 0.00000 286 6.0315 0.00000 287 6.4194 0.00000 288 6.5140 0.00000 289 6.5931 0.00000 290 6.7818 0.00000 291 6.8801 0.00000 292 6.9201 0.00000 293 6.9680 0.00000 294 6.9729 0.00000 295 7.2342 0.00000 296 7.2404 0.00000 297 7.2481 0.00000 298 7.3944 0.00000 299 7.4086 0.00000 300 7.4609 0.00000 301 7.4723 0.00000 302 7.5269 0.00000 303 7.5803 0.00000 304 7.6512 0.00000 305 7.6670 0.00000 306 7.7157 0.00000 307 7.7342 0.00000 308 7.8663 0.00000 309 7.9128 0.00000 310 7.9513 0.00000 311 7.9717 0.00000 312 7.9762 0.00000 313 8.0024 0.00000 314 8.0218 0.00000 315 8.0518 0.00000 316 8.0771 0.00000 317 8.0996 0.00000 318 8.1838 0.00000 319 8.1902 0.00000 320 8.2521 0.00000 321 8.3170 0.00000 322 8.3554 0.00000 323 8.3569 0.00000 324 8.3936 0.00000 325 8.4010 0.00000 326 8.4093 0.00000 327 8.4860 0.00000 328 8.5069 0.00000 329 8.5283 0.00000 330 8.5973 0.00000 331 8.6031 0.00000 332 8.6348 0.00000 333 8.6843 0.00000 334 8.7000 0.00000 335 8.7292 0.00000 336 8.7380 0.00000 337 8.8191 0.00000 338 8.8191 0.00000 339 8.8540 0.00000 340 8.8939 0.00000 341 8.9626 0.00000 342 8.9646 0.00000 343 8.9748 0.00000 344 9.0094 0.00000 345 9.0643 0.00000 346 9.0792 0.00000 347 9.0926 0.00000 348 9.1659 0.00000 349 9.1672 0.00000 350 9.1872 0.00000 351 9.2106 0.00000 352 9.2216 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0229 2.00000 2 -28.0229 2.00000 3 -27.7248 2.00000 4 -27.7248 2.00000 5 -27.6562 2.00000 6 -27.6562 2.00000 7 -27.6497 2.00000 8 -27.6497 2.00000 9 -23.3330 2.00000 10 -23.3249 2.00000 11 -23.2699 2.00000 12 -23.2650 2.00000 13 -23.0999 2.00000 14 -23.0921 2.00000 15 -23.0417 2.00000 16 -23.0373 2.00000 17 -20.8983 2.00000 18 -20.8953 2.00000 19 -20.4233 2.00000 20 -20.4201 2.00000 21 -19.9382 2.00000 22 -19.9087 2.00000 23 -19.8973 2.00000 24 -19.8718 2.00000 25 -19.8623 2.00000 26 -19.8239 2.00000 27 -19.8219 2.00000 28 -19.8189 2.00000 29 -19.8040 2.00000 30 -19.7979 2.00000 31 -19.7443 2.00000 32 -19.7442 2.00000 33 -19.6837 2.00000 34 -19.6835 2.00000 35 -19.4301 2.00000 36 -19.3425 2.00000 37 -19.3391 2.00000 38 -19.2738 2.00000 39 -19.1584 2.00000 40 -19.1262 2.00000 41 -19.0970 2.00000 42 -19.0763 2.00000 43 -19.0683 2.00000 44 -19.0644 2.00000 45 -19.0562 2.00000 46 -19.0435 2.00000 47 -19.0384 2.00000 48 -19.0284 2.00000 49 -19.0075 2.00000 50 -18.9782 2.00000 51 -18.9389 2.00000 52 -18.8956 2.00000 53 -18.8926 2.00000 54 -18.8850 2.00000 55 -18.8407 2.00000 56 -18.8399 2.00000 57 -18.8371 2.00000 58 -18.8141 2.00000 59 -18.8092 2.00000 60 -18.7914 2.00000 61 -18.7628 2.00000 62 -18.7380 2.00000 63 -13.4839 2.00000 64 -13.4832 2.00000 65 -13.1676 2.00000 66 -13.1667 2.00000 67 -12.9935 2.00000 68 -12.9927 2.00000 69 -12.8610 2.00000 70 -12.8605 2.00000 71 -11.5497 2.00000 72 -11.5491 2.00000 73 -11.5219 2.00000 74 -11.5209 2.00000 75 -11.4998 2.00000 76 -11.4995 2.00000 77 -11.2617 2.00000 78 -11.2616 2.00000 79 -11.2532 2.00000 80 -11.2530 2.00000 81 -11.2315 2.00000 82 -11.2305 2.00000 83 -11.2246 2.00000 84 -11.2235 2.00000 85 -11.2007 2.00000 86 -11.2007 2.00000 87 -11.1669 2.00000 88 -11.1665 2.00000 89 -11.1576 2.00000 90 -11.1576 2.00000 91 -11.1516 2.00000 92 -11.1516 2.00000 93 -11.1344 2.00000 94 -11.1341 2.00000 95 -9.3801 2.00000 96 -9.1676 2.00000 97 -9.1429 2.00000 98 -9.1364 2.00000 99 -8.9681 2.00000 100 -8.9480 2.00000 101 -8.9310 2.00000 102 -8.8191 2.00000 103 -8.7732 2.00000 104 -8.7535 2.00000 105 -8.3503 2.00000 106 -8.3439 2.00000 107 -8.0052 2.00000 108 -8.0018 2.00000 109 -7.9251 2.00000 110 -7.9145 2.00000 111 -7.7614 2.00000 112 -7.7303 2.00000 113 -7.7170 2.00000 114 -7.6765 2.00000 115 -7.6207 2.00000 116 -7.6056 2.00000 117 -7.5553 2.00000 118 -7.5374 2.00000 119 -7.5093 2.00000 120 -7.4916 2.00000 121 -7.3890 2.00000 122 -7.3683 2.00000 123 -7.3443 2.00000 124 -7.2205 2.00000 125 -7.0362 2.00000 126 -7.0104 2.00000 127 -6.8571 2.00000 128 -6.7948 2.00000 129 -6.7370 2.00000 130 -6.6592 2.00000 131 -6.6197 2.00000 132 -6.6147 2.00000 133 -6.5509 2.00000 134 -6.5339 2.00000 135 -6.4607 2.00000 136 -6.4342 2.00000 137 -6.3221 2.00000 138 -6.3117 2.00000 139 -6.3065 2.00000 140 -6.2863 2.00000 141 -6.2530 2.00000 142 -6.1561 2.00000 143 -6.1520 2.00000 144 -6.1418 2.00000 145 -5.9536 2.00000 146 -5.9183 2.00000 147 -5.7608 2.00000 148 -5.7249 2.00000 149 -5.7138 2.00000 150 -5.6529 2.00000 151 -5.5767 2.00000 152 -5.4693 2.00000 153 -5.3267 2.00000 154 -5.3102 2.00000 155 -5.0337 2.00000 156 -5.0315 2.00000 157 -4.9197 2.00000 158 -4.7988 2.00000 159 -4.7753 2.00000 160 -4.6884 2.00000 161 -4.6729 2.00000 162 -4.5444 2.00000 163 -4.5111 2.00000 164 -4.3905 2.00000 165 -4.3078 2.00000 166 -4.2159 2.00000 167 -4.0609 2.00000 168 -3.9784 2.00000 169 -3.9332 2.00000 170 -3.8281 2.00000 171 -3.6239 2.00000 172 -3.6117 2.00000 173 -3.5959 2.00000 174 -3.4738 2.00000 175 -3.4556 2.00000 176 -3.4452 2.00000 177 -3.4427 2.00000 178 -3.4275 2.00000 179 -3.3697 2.00000 180 -3.3409 2.00000 181 -3.2305 2.00000 182 -3.2044 2.00000 183 -3.1721 2.00000 184 -3.1513 2.00000 185 -3.1410 2.00000 186 -3.1070 2.00000 187 -3.0803 2.00000 188 -3.0709 2.00000 189 -3.0649 2.00000 190 -3.0582 2.00000 191 -3.0414 2.00000 192 -3.0276 2.00000 193 -3.0053 2.00000 194 -2.9091 2.00000 195 -2.8640 2.00000 196 -2.8452 2.00000 197 -2.8277 2.00000 198 -2.8175 2.00000 199 -2.7762 2.00000 200 -2.7452 2.00000 201 -2.7173 2.00000 202 -2.7103 2.00000 203 -2.7052 2.00000 204 -2.6716 2.00000 205 -2.6406 2.00000 206 -2.6014 2.00000 207 -2.5717 2.00000 208 -2.5615 2.00000 209 -2.4320 2.00000 210 -2.4242 2.00000 211 -2.4226 2.00000 212 -2.3922 2.00000 213 -2.3435 2.00000 214 -2.3272 2.00000 215 -2.3133 2.00000 216 -2.3011 2.00000 217 -2.2357 2.00000 218 -2.2239 2.00000 219 -2.2008 2.00000 220 -2.1586 2.00000 221 -2.0633 2.00000 222 -2.0515 2.00000 223 -1.9981 2.00000 224 -1.9109 2.00000 225 -1.9050 2.00000 226 -1.8941 2.00000 227 -1.8785 2.00000 228 -1.8164 2.00000 229 -1.7722 2.00000 230 -1.7304 2.00000 231 -1.6691 2.00000 232 -1.6673 2.00000 233 -1.6430 2.00000 234 -1.6351 2.00000 235 -1.6163 2.00000 236 -1.6026 2.00000 237 -1.5272 2.00000 238 -1.4923 2.00000 239 -1.4857 2.00000 240 -1.4738 2.00000 241 -1.3890 2.00000 242 -1.3875 2.00000 243 -1.3415 2.00000 244 -1.3327 2.00000 245 -1.2071 2.00000 246 -1.2006 2.00000 247 -1.1677 2.00000 248 -1.0972 2.00000 249 -1.0848 2.00000 250 -1.0698 2.00000 251 -1.0546 2.00000 252 -1.0525 2.00000 253 -1.0400 2.00000 254 -1.0279 2.00000 255 -1.0255 2.00000 256 -1.0086 2.00000 257 -0.9287 2.00000 258 -0.9163 2.00000 259 -0.8933 2.00000 260 -0.8827 2.00000 261 -0.8673 2.00000 262 -0.8220 2.00000 263 -0.8083 2.00000 264 -0.7946 2.00000 265 -0.7906 2.00000 266 -0.7843 2.00000 267 -0.7467 2.00000 268 -0.7411 2.00000 269 -0.7275 2.00000 270 -0.7170 2.00000 271 -0.7155 2.00000 272 -0.6692 2.00000 273 -0.6640 2.00000 274 -0.6468 2.00000 275 -0.5810 2.00000 276 -0.5500 2.00000 277 -0.5302 2.00000 278 -0.5235 2.00000 279 -0.4891 2.00000 280 -0.4646 2.00000 281 4.9126 0.00000 282 5.0563 0.00000 283 5.4355 0.00000 284 5.6138 0.00000 285 6.1351 0.00000 286 6.1631 0.00000 287 6.2630 0.00000 288 6.3087 0.00000 289 6.6704 0.00000 290 6.7760 0.00000 291 6.8382 0.00000 292 6.9110 0.00000 293 7.0619 0.00000 294 7.1408 0.00000 295 7.2099 0.00000 296 7.2758 0.00000 297 7.3222 0.00000 298 7.3331 0.00000 299 7.4054 0.00000 300 7.4898 0.00000 301 7.4962 0.00000 302 7.5130 0.00000 303 7.5778 0.00000 304 7.7055 0.00000 305 7.7110 0.00000 306 7.7584 0.00000 307 7.8054 0.00000 308 7.8514 0.00000 309 7.8698 0.00000 310 7.9016 0.00000 311 7.9432 0.00000 312 8.0046 0.00000 313 8.0088 0.00000 314 8.0455 0.00000 315 8.0552 0.00000 316 8.0980 0.00000 317 8.1013 0.00000 318 8.1577 0.00000 319 8.1765 0.00000 320 8.1979 0.00000 321 8.2612 0.00000 322 8.2934 0.00000 323 8.2950 0.00000 324 8.3831 0.00000 325 8.4312 0.00000 326 8.4357 0.00000 327 8.4491 0.00000 328 8.4710 0.00000 329 8.5640 0.00000 330 8.6003 0.00000 331 8.6086 0.00000 332 8.6131 0.00000 333 8.6488 0.00000 334 8.7249 0.00000 335 8.7303 0.00000 336 8.7827 0.00000 337 8.8021 0.00000 338 8.8132 0.00000 339 8.8581 0.00000 340 8.8829 0.00000 341 8.9031 0.00000 342 8.9718 0.00000 343 9.0048 0.00000 344 9.0094 0.00000 345 9.0573 0.00000 346 9.0625 0.00000 347 9.0826 0.00000 348 9.1534 0.00000 349 9.1923 0.00000 350 9.2075 0.00000 351 9.2381 0.00000 352 9.2426 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0229 2.00000 2 -28.0229 2.00000 3 -27.7248 2.00000 4 -27.7247 2.00000 5 -27.6562 2.00000 6 -27.6561 2.00000 7 -27.6497 2.00000 8 -27.6497 2.00000 9 -23.3321 2.00000 10 -23.3258 2.00000 11 -23.2710 2.00000 12 -23.2640 2.00000 13 -23.1005 2.00000 14 -23.0915 2.00000 15 -23.0411 2.00000 16 -23.0380 2.00000 17 -20.8982 2.00000 18 -20.8953 2.00000 19 -20.4233 2.00000 20 -20.4201 2.00000 21 -19.9406 2.00000 22 -19.9038 2.00000 23 -19.8910 2.00000 24 -19.8807 2.00000 25 -19.8643 2.00000 26 -19.8249 2.00000 27 -19.8239 2.00000 28 -19.8076 2.00000 29 -19.8045 2.00000 30 -19.8038 2.00000 31 -19.7441 2.00000 32 -19.7440 2.00000 33 -19.6837 2.00000 34 -19.6833 2.00000 35 -19.4301 2.00000 36 -19.3433 2.00000 37 -19.3397 2.00000 38 -19.2722 2.00000 39 -19.1587 2.00000 40 -19.1291 2.00000 41 -19.0998 2.00000 42 -19.0746 2.00000 43 -19.0670 2.00000 44 -19.0603 2.00000 45 -19.0591 2.00000 46 -19.0393 2.00000 47 -19.0379 2.00000 48 -19.0292 2.00000 49 -19.0080 2.00000 50 -18.9799 2.00000 51 -18.9383 2.00000 52 -18.8961 2.00000 53 -18.8927 2.00000 54 -18.8864 2.00000 55 -18.8410 2.00000 56 -18.8391 2.00000 57 -18.8373 2.00000 58 -18.8124 2.00000 59 -18.8089 2.00000 60 -18.7924 2.00000 61 -18.7634 2.00000 62 -18.7378 2.00000 63 -13.4844 2.00000 64 -13.4827 2.00000 65 -13.1676 2.00000 66 -13.1666 2.00000 67 -12.9934 2.00000 68 -12.9927 2.00000 69 -12.8621 2.00000 70 -12.8593 2.00000 71 -11.5496 2.00000 72 -11.5493 2.00000 73 -11.5232 2.00000 74 -11.5196 2.00000 75 -11.4997 2.00000 76 -11.4997 2.00000 77 -11.2632 2.00000 78 -11.2589 2.00000 79 -11.2555 2.00000 80 -11.2508 2.00000 81 -11.2337 2.00000 82 -11.2295 2.00000 83 -11.2286 2.00000 84 -11.2195 2.00000 85 -11.2014 2.00000 86 -11.2010 2.00000 87 -11.1688 2.00000 88 -11.1641 2.00000 89 -11.1603 2.00000 90 -11.1564 2.00000 91 -11.1532 2.00000 92 -11.1490 2.00000 93 -11.1343 2.00000 94 -11.1340 2.00000 95 -9.3813 2.00000 96 -9.1622 2.00000 97 -9.1438 2.00000 98 -9.1158 2.00000 99 -9.0073 2.00000 100 -8.9511 2.00000 101 -8.9123 2.00000 102 -8.8213 2.00000 103 -8.7769 2.00000 104 -8.7472 2.00000 105 -8.3502 2.00000 106 -8.3439 2.00000 107 -8.0063 2.00000 108 -8.0012 2.00000 109 -7.9131 2.00000 110 -7.9081 2.00000 111 -7.7660 2.00000 112 -7.7343 2.00000 113 -7.7157 2.00000 114 -7.6930 2.00000 115 -7.6417 2.00000 116 -7.5831 2.00000 117 -7.5567 2.00000 118 -7.5319 2.00000 119 -7.5126 2.00000 120 -7.4776 2.00000 121 -7.3990 2.00000 122 -7.3860 2.00000 123 -7.3387 2.00000 124 -7.2282 2.00000 125 -7.0095 2.00000 126 -7.0072 2.00000 127 -6.8655 2.00000 128 -6.7719 2.00000 129 -6.7280 2.00000 130 -6.7083 2.00000 131 -6.6116 2.00000 132 -6.6069 2.00000 133 -6.5564 2.00000 134 -6.5195 2.00000 135 -6.5040 2.00000 136 -6.4209 2.00000 137 -6.3054 2.00000 138 -6.3040 2.00000 139 -6.3029 2.00000 140 -6.2857 2.00000 141 -6.2514 2.00000 142 -6.1903 2.00000 143 -6.1404 2.00000 144 -6.1278 2.00000 145 -5.9742 2.00000 146 -5.8923 2.00000 147 -5.7475 2.00000 148 -5.7472 2.00000 149 -5.7125 2.00000 150 -5.6422 2.00000 151 -5.5768 2.00000 152 -5.4692 2.00000 153 -5.3643 2.00000 154 -5.2760 2.00000 155 -5.0550 2.00000 156 -5.0144 2.00000 157 -4.8980 2.00000 158 -4.8586 2.00000 159 -4.7488 2.00000 160 -4.6820 2.00000 161 -4.6491 2.00000 162 -4.5613 2.00000 163 -4.5133 2.00000 164 -4.3978 2.00000 165 -4.3195 2.00000 166 -4.2105 2.00000 167 -4.0762 2.00000 168 -3.9699 2.00000 169 -3.9253 2.00000 170 -3.8039 2.00000 171 -3.6726 2.00000 172 -3.6280 2.00000 173 -3.5582 2.00000 174 -3.4824 2.00000 175 -3.4657 2.00000 176 -3.4450 2.00000 177 -3.4312 2.00000 178 -3.4256 2.00000 179 -3.3819 2.00000 180 -3.3374 2.00000 181 -3.2077 2.00000 182 -3.1700 2.00000 183 -3.1676 2.00000 184 -3.1645 2.00000 185 -3.1243 2.00000 186 -3.1120 2.00000 187 -3.0731 2.00000 188 -3.0689 2.00000 189 -3.0650 2.00000 190 -3.0448 2.00000 191 -3.0315 2.00000 192 -3.0206 2.00000 193 -2.9987 2.00000 194 -2.9837 2.00000 195 -2.9097 2.00000 196 -2.8300 2.00000 197 -2.8286 2.00000 198 -2.7691 2.00000 199 -2.7614 2.00000 200 -2.7506 2.00000 201 -2.7088 2.00000 202 -2.6937 2.00000 203 -2.6895 2.00000 204 -2.6822 2.00000 205 -2.6705 2.00000 206 -2.5917 2.00000 207 -2.5667 2.00000 208 -2.5662 2.00000 209 -2.4446 2.00000 210 -2.4446 2.00000 211 -2.4331 2.00000 212 -2.3937 2.00000 213 -2.3549 2.00000 214 -2.3477 2.00000 215 -2.3172 2.00000 216 -2.2618 2.00000 217 -2.2299 2.00000 218 -2.2287 2.00000 219 -2.2005 2.00000 220 -2.1457 2.00000 221 -2.0860 2.00000 222 -2.0365 2.00000 223 -1.9995 2.00000 224 -1.9257 2.00000 225 -1.9091 2.00000 226 -1.9037 2.00000 227 -1.8706 2.00000 228 -1.8088 2.00000 229 -1.7715 2.00000 230 -1.7140 2.00000 231 -1.6727 2.00000 232 -1.6473 2.00000 233 -1.6435 2.00000 234 -1.6385 2.00000 235 -1.6342 2.00000 236 -1.5820 2.00000 237 -1.5535 2.00000 238 -1.4963 2.00000 239 -1.4805 2.00000 240 -1.4708 2.00000 241 -1.4035 2.00000 242 -1.3774 2.00000 243 -1.3496 2.00000 244 -1.3436 2.00000 245 -1.2155 2.00000 246 -1.1965 2.00000 247 -1.1200 2.00000 248 -1.1119 2.00000 249 -1.0843 2.00000 250 -1.0757 2.00000 251 -1.0616 2.00000 252 -1.0552 2.00000 253 -1.0544 2.00000 254 -1.0357 2.00000 255 -1.0241 2.00000 256 -0.9925 2.00000 257 -0.9065 2.00000 258 -0.9014 2.00000 259 -0.8995 2.00000 260 -0.8836 2.00000 261 -0.8545 2.00000 262 -0.8271 2.00000 263 -0.7984 2.00000 264 -0.7924 2.00000 265 -0.7894 2.00000 266 -0.7880 2.00000 267 -0.7821 2.00000 268 -0.7673 2.00000 269 -0.7269 2.00000 270 -0.7217 2.00000 271 -0.6788 2.00000 272 -0.6672 2.00000 273 -0.6554 2.00000 274 -0.6520 2.00000 275 -0.5888 2.00000 276 -0.5662 2.00000 277 -0.5354 2.00000 278 -0.5231 2.00000 279 -0.4949 2.00000 280 -0.4428 2.00000 281 4.9651 0.00000 282 5.0903 0.00000 283 5.5562 0.00000 284 5.6634 0.00000 285 5.7199 0.00000 286 5.9787 0.00000 287 6.3895 0.00000 288 6.4492 0.00000 289 6.6045 0.00000 290 6.6739 0.00000 291 6.9489 0.00000 292 7.0311 0.00000 293 7.1002 0.00000 294 7.1167 0.00000 295 7.1866 0.00000 296 7.2012 0.00000 297 7.3407 0.00000 298 7.3509 0.00000 299 7.4175 0.00000 300 7.4488 0.00000 301 7.5553 0.00000 302 7.6257 0.00000 303 7.6638 0.00000 304 7.7188 0.00000 305 7.7427 0.00000 306 7.7876 0.00000 307 7.8228 0.00000 308 7.8660 0.00000 309 7.8720 0.00000 310 7.9012 0.00000 311 7.9436 0.00000 312 7.9766 0.00000 313 8.0177 0.00000 314 8.0275 0.00000 315 8.0330 0.00000 316 8.0540 0.00000 317 8.1118 0.00000 318 8.1543 0.00000 319 8.1814 0.00000 320 8.1992 0.00000 321 8.2320 0.00000 322 8.2363 0.00000 323 8.2755 0.00000 324 8.2925 0.00000 325 8.3717 0.00000 326 8.4432 0.00000 327 8.5334 0.00000 328 8.5580 0.00000 329 8.5919 0.00000 330 8.5981 0.00000 331 8.6080 0.00000 332 8.6495 0.00000 333 8.6603 0.00000 334 8.6665 0.00000 335 8.7085 0.00000 336 8.7144 0.00000 337 8.7152 0.00000 338 8.8149 0.00000 339 8.8156 0.00000 340 8.8188 0.00000 341 8.9245 0.00000 342 9.0163 0.00000 343 9.0497 0.00000 344 9.0606 0.00000 345 9.0943 0.00000 346 9.1193 0.00000 347 9.1227 0.00000 348 9.1452 0.00000 349 9.1499 0.00000 350 9.1703 0.00000 351 9.1998 0.00000 352 9.2187 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.143 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.143 -2.155 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.735 -0.000 -0.000 -16.489 -0.000 -0.000 -0.000 -0.001 -0.000 -16.738 0.001 -0.000 -16.492 0.001 -0.002 -0.003 -0.000 0.001 -16.737 -0.000 0.001 -16.491 -0.000 -0.000 -16.489 -0.000 -0.000 -16.239 -0.000 -0.000 -0.000 -0.001 -0.000 -16.492 0.001 -0.000 -16.242 0.001 -0.002 -0.003 -0.000 0.001 -16.491 -0.000 0.001 -16.241 -0.000 -0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.052 0.000 0.010 0.053 0.000 0.000 0.001 -0.001 0.000 -0.006 0.221 0.000 0.072 0.094 0.000 -0.064 -0.064 0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 3.371 0.000 0.000 -1.341 0.000 0.000 0.044 0.010 0.000 0.000 0.000 -0.010 0.072 0.000 3.247 0.001 0.000 -1.253 0.011 0.000 0.000 0.033 -0.006 -0.011 -0.052 0.094 0.000 0.001 3.294 0.000 0.011 -1.283 0.000 0.000 -0.030 -0.019 0.009 0.000 0.000 -1.341 0.000 0.000 1.322 0.000 0.000 -0.033 -0.009 0.000 0.000 0.000 0.010 -0.064 0.000 -1.253 0.011 0.000 1.268 -0.022 0.000 0.000 -0.028 0.010 0.010 0.053 -0.064 0.000 0.011 -1.283 0.000 -0.022 1.283 0.000 0.000 0.023 0.017 -0.003 0.000 0.000 0.044 0.000 0.000 -0.033 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.033 -0.030 0.000 -0.028 0.023 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.001 0.000 -0.006 -0.019 0.000 0.010 0.017 0.000 0.000 0.002 0.003 -0.001 0.000 -0.000 0.000 -0.011 0.009 0.000 0.010 -0.003 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2947035 Edisp (eV): -12.13912 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1141.75669 1141.75669 1141.75669 Ewald -5056.41828 -7877.89709 -7950.55765 0.00000 0.00000 194.12213 Hartree 5875.08610 3997.67133 4263.82932 -0.00003 -0.00000 191.64343 E(xc) -2507.36674 -2512.72435 -2513.83790 0.00015 0.00001 0.47135 Local -8990.76963 -4522.41534 -4765.78758 0.00191 0.00006 -398.98838 n-local -687.25656 -695.19257 -699.84752 -0.01253 -0.00099 -0.87933 augment 151.80607 166.00530 167.96082 -0.00241 -0.00001 1.60055 Kinetic 10079.64884 10314.92266 10367.00062 0.06209 0.00650 11.76685 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.08128 -13.31175 -14.10182 -0.00000 0.00000 -0.00903 ------------------------------------------------------------------------------------- Total -6.59478 -1.18510 -3.58502 0.00000 0.00000 -0.27242 in kB -6.98650 -1.25549 -3.79797 0.00000 0.00000 -0.28860 external pressure = -4.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1512.35 direct lattice vectors reciprocal lattice vectors 19.540437044 0.000000000 0.095165590 0.051155927 -0.060867817 0.004106932 9.770218522 8.214521664 0.047582795 0.000000000 0.121735634 0.000000000 -0.756113154 0.000000000 9.418142516 -0.000516905 0.000000000 0.106136551 length of vectors 19.540668779 12.764709172 9.448445140 0.079615870 0.121735634 0.106137809 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.139E+03 0.623E-06 0.516E+02 0.137E+03 0.138E-10 -.519E+02 0.126E+01 -.136E-19 0.311E+00 -.509E-02 -.383E-07 -.162E-02 0.139E+03 -.623E-06 -.516E+02 -.137E+03 -.133E-10 0.519E+02 -.126E+01 0.136E-19 -.311E+00 0.509E-02 0.383E-07 0.162E-02 -.146E+03 -.301E-05 0.599E+02 0.145E+03 0.380E-11 -.598E+02 0.109E+01 0.000E+00 -.823E-01 -.806E-02 0.167E-06 -.581E-03 0.146E+03 0.301E-05 -.599E+02 -.145E+03 -.365E-11 0.598E+02 -.109E+01 0.000E+00 0.823E-01 0.806E-02 -.167E-06 0.581E-03 -.346E+02 -.863E+02 -.647E+02 0.340E+02 0.854E+02 0.651E+02 0.472E+00 0.877E+00 -.241E+00 -.534E-02 -.180E-02 0.183E-02 0.346E+02 -.863E+02 0.647E+02 -.340E+02 0.854E+02 -.651E+02 -.472E+00 0.877E+00 0.241E+00 0.534E-02 -.180E-02 -.183E-02 0.346E+02 0.863E+02 0.647E+02 -.340E+02 -.854E+02 -.651E+02 -.472E+00 -.877E+00 0.241E+00 0.534E-02 0.180E-02 -.183E-02 -.346E+02 0.863E+02 -.647E+02 0.340E+02 -.854E+02 0.651E+02 0.472E+00 -.877E+00 -.241E+00 -.534E-02 0.180E-02 0.183E-02 -.204E-13 -.124E-13 -.274E-11 -.382E-13 -.287E-12 -.669E-12 -.106E-23 0.000E+00 0.000E+00 0.644E-12 0.103E-12 -.428E-12 0.571E-15 0.349E-13 0.904E-15 0.594E-12 0.812E-12 0.128E-12 0.136E-22 0.000E+00 -.331E-23 -.596E-12 -.364E-12 -.529E-12 -.695E-13 -.261E-13 -.236E-13 -.582E-12 -.252E-12 -.347E-12 -.476E-23 0.000E+00 0.827E-24 -.111E-12 0.273E-12 -.390E-12 -.872E-12 -.172E-12 0.218E-11 -.180E-12 0.493E-12 0.646E-12 0.383E-23 0.000E+00 0.000E+00 -.409E-12 -.248E-12 0.418E-13 -.218E+00 0.206E+01 -.229E+01 0.447E-01 -.167E+01 0.194E+01 0.223E+00 -.139E+00 0.253E+00 0.342E-03 0.332E-06 -.100E-02 0.218E+00 0.206E+01 0.229E+01 -.447E-01 -.167E+01 -.194E+01 -.223E+00 -.139E+00 -.253E+00 -.342E-03 0.317E-06 0.100E-02 0.218E+00 -.206E+01 0.229E+01 -.447E-01 0.167E+01 -.194E+01 -.223E+00 0.139E+00 -.253E+00 -.342E-03 -.332E-06 0.100E-02 -.218E+00 -.206E+01 -.229E+01 0.447E-01 0.167E+01 0.194E+01 0.223E+00 0.139E+00 0.253E+00 0.342E-03 -.317E-06 -.100E-02 -.508E+02 -.530E+01 -.157E+01 0.493E+02 0.375E+01 0.739E+00 0.141E+01 0.149E+01 0.737E+00 -.679E-02 0.259E-02 -.454E-02 0.508E+02 -.530E+01 0.157E+01 -.493E+02 0.375E+01 -.739E+00 -.141E+01 0.149E+01 -.737E+00 0.679E-02 0.259E-02 0.454E-02 0.508E+02 0.530E+01 0.157E+01 -.493E+02 -.375E+01 -.739E+00 -.141E+01 -.149E+01 -.737E+00 0.679E-02 -.259E-02 0.454E-02 -.508E+02 0.530E+01 -.157E+01 0.493E+02 -.375E+01 0.739E+00 0.141E+01 -.149E+01 0.737E+00 -.679E-02 -.259E-02 -.454E-02 0.557E+02 0.665E+01 0.837E+01 -.576E+02 -.572E+01 -.700E+01 0.206E+01 -.106E+01 -.132E+01 0.922E-02 -.481E-02 0.270E-02 -.557E+02 0.665E+01 -.837E+01 0.576E+02 -.572E+01 0.700E+01 -.206E+01 -.106E+01 0.132E+01 -.922E-02 -.481E-02 -.270E-02 -.557E+02 -.665E+01 -.837E+01 0.576E+02 0.572E+01 0.700E+01 -.206E+01 0.106E+01 0.132E+01 -.922E-02 0.481E-02 -.270E-02 0.557E+02 -.665E+01 0.837E+01 -.576E+02 0.572E+01 -.700E+01 0.206E+01 0.106E+01 -.132E+01 0.922E-02 0.481E-02 0.270E-02 0.952E+01 0.792E-06 -.570E+02 -.980E+01 -.141E-11 0.573E+02 0.249E+00 0.136E-19 -.201E+00 -.392E-02 0.154E-06 -.218E-02 -.952E+01 -.792E-06 0.570E+02 0.980E+01 0.230E-11 -.573E+02 -.249E+00 -.136E-19 0.201E+00 0.392E-02 -.154E-06 0.218E-02 0.532E+01 0.361E-05 0.782E+02 -.529E+01 -.126E-11 -.787E+02 -.927E-01 0.000E+00 0.484E+00 -.461E-02 0.112E-06 0.228E-02 -.532E+01 -.361E-05 -.782E+02 0.529E+01 0.146E-11 0.787E+02 0.927E-01 0.000E+00 -.484E+00 0.461E-02 -.112E-06 -.228E-02 0.901E+01 -.793E+02 0.307E+02 -.909E+01 0.794E+02 -.311E+02 0.172E+00 -.722E-01 0.376E+00 -.292E-02 0.302E-03 0.115E-02 -.901E+01 -.793E+02 -.307E+02 0.909E+01 0.794E+02 0.311E+02 -.172E+00 -.722E-01 -.376E+00 0.292E-02 0.302E-03 -.115E-02 -.901E+01 0.793E+02 -.307E+02 0.909E+01 -.794E+02 0.311E+02 -.172E+00 0.722E-01 -.376E+00 0.292E-02 -.302E-03 -.115E-02 0.901E+01 0.793E+02 0.307E+02 -.909E+01 -.794E+02 -.311E+02 0.172E+00 0.722E-01 0.376E+00 -.292E-02 -.302E-03 0.115E-02 0.149E+02 -.188E+03 0.119E+03 -.257E+02 0.222E+03 -.142E+03 0.109E+02 -.340E+02 0.228E+02 -.728E-02 0.344E-02 -.301E-02 -.149E+02 -.188E+03 -.119E+03 0.257E+02 0.222E+03 0.142E+03 -.109E+02 -.340E+02 -.228E+02 0.728E-02 0.344E-02 0.301E-02 -.149E+02 0.188E+03 -.119E+03 0.257E+02 -.222E+03 0.142E+03 -.109E+02 0.340E+02 -.228E+02 0.728E-02 -.344E-02 0.301E-02 0.149E+02 0.188E+03 0.119E+03 -.257E+02 -.222E+03 -.142E+03 0.109E+02 0.340E+02 0.228E+02 -.728E-02 -.344E-02 -.301E-02 0.101E+02 0.194E+03 0.127E+03 -.194E+02 -.227E+03 -.153E+03 0.928E+01 0.337E+02 0.257E+02 -.374E-02 -.184E-04 -.569E-02 -.101E+02 0.194E+03 -.127E+03 0.194E+02 -.227E+03 0.153E+03 -.928E+01 0.337E+02 -.257E+02 0.374E-02 -.185E-04 0.569E-02 -.101E+02 -.194E+03 -.127E+03 0.194E+02 0.227E+03 0.153E+03 -.928E+01 -.337E+02 -.257E+02 0.374E-02 0.184E-04 0.569E-02 0.101E+02 -.194E+03 0.127E+03 -.194E+02 0.227E+03 -.153E+03 0.928E+01 -.337E+02 0.257E+02 -.374E-02 0.185E-04 -.569E-02 0.315E+02 0.264E+02 -.214E+03 -.438E+02 -.319E+02 0.253E+03 0.125E+02 0.561E+01 -.390E+02 -.550E-02 0.173E-03 0.304E-02 -.315E+02 0.264E+02 0.214E+03 0.438E+02 -.319E+02 -.253E+03 -.125E+02 0.561E+01 0.390E+02 0.550E-02 0.173E-03 -.304E-02 -.315E+02 -.264E+02 0.214E+03 0.438E+02 0.319E+02 -.253E+03 -.125E+02 -.561E+01 0.390E+02 0.550E-02 -.173E-03 -.304E-02 0.315E+02 -.264E+02 -.214E+03 -.438E+02 0.319E+02 0.253E+03 0.125E+02 -.561E+01 -.390E+02 -.550E-02 -.173E-03 0.304E-02 -.226E+01 -.210E+03 0.875E+02 -.613E+01 0.246E+03 -.103E+03 0.856E+01 -.360E+02 0.150E+02 -.413E-02 0.344E-02 -.251E-02 0.226E+01 -.210E+03 -.875E+02 0.613E+01 0.246E+03 0.103E+03 -.856E+01 -.360E+02 -.150E+02 0.413E-02 0.344E-02 0.251E-02 0.226E+01 0.210E+03 -.875E+02 0.613E+01 -.246E+03 0.103E+03 -.856E+01 0.360E+02 -.150E+02 0.413E-02 -.344E-02 0.251E-02 -.226E+01 0.210E+03 0.875E+02 -.613E+01 -.246E+03 -.103E+03 0.856E+01 0.360E+02 0.150E+02 -.413E-02 -.344E-02 -.251E-02 0.103E+02 0.201E+03 0.101E+03 -.203E+02 -.235E+03 -.117E+03 0.101E+02 0.337E+02 0.164E+02 -.675E-02 -.776E-02 0.230E-03 -.103E+02 0.201E+03 -.101E+03 0.203E+02 -.235E+03 0.117E+03 -.101E+02 0.337E+02 -.164E+02 0.675E-02 -.776E-02 -.230E-03 -.103E+02 -.201E+03 -.101E+03 0.203E+02 0.235E+03 0.117E+03 -.101E+02 -.337E+02 -.164E+02 0.675E-02 0.776E-02 -.230E-03 0.103E+02 -.201E+03 0.101E+03 -.203E+02 0.235E+03 -.117E+03 0.101E+02 -.337E+02 0.164E+02 -.675E-02 0.776E-02 0.230E-03 0.210E+02 -.145E+02 -.213E+03 -.326E+02 0.186E+02 0.249E+03 0.118E+02 -.420E+01 -.365E+02 -.628E-02 0.511E-03 0.195E-02 -.210E+02 -.145E+02 0.213E+03 0.326E+02 0.186E+02 -.249E+03 -.118E+02 -.420E+01 0.365E+02 0.628E-02 0.510E-03 -.195E-02 -.210E+02 0.145E+02 0.213E+03 0.326E+02 -.186E+02 -.249E+03 -.118E+02 0.420E+01 0.365E+02 0.628E-02 -.511E-03 -.195E-02 0.210E+02 0.145E+02 -.213E+03 -.326E+02 -.186E+02 0.249E+03 0.118E+02 0.420E+01 -.365E+02 -.628E-02 -.510E-03 0.195E-02 -.243E+03 -.488E+02 -.830E+01 0.283E+03 0.552E+02 0.114E+02 -.399E+02 -.624E+01 -.298E+01 -.440E-02 0.997E-03 -.157E-02 0.243E+03 -.488E+02 0.830E+01 -.283E+03 0.552E+02 -.114E+02 0.399E+02 -.624E+01 0.298E+01 0.440E-02 0.997E-03 0.157E-02 0.243E+03 0.488E+02 0.830E+01 -.283E+03 -.552E+02 -.114E+02 0.399E+02 0.624E+01 0.298E+01 0.440E-02 -.997E-03 0.157E-02 -.243E+03 0.488E+02 -.830E+01 0.283E+03 -.552E+02 0.114E+02 -.399E+02 0.624E+01 -.298E+01 -.440E-02 -.997E-03 -.157E-02 -.276E+03 0.196E+02 0.808E-01 0.322E+03 -.204E+02 0.106E+01 -.467E+02 0.732E+00 -.111E+01 -.196E-02 -.236E-02 -.119E-02 0.276E+03 0.196E+02 -.808E-01 -.322E+03 -.204E+02 -.106E+01 0.467E+02 0.732E+00 0.111E+01 0.196E-02 -.236E-02 0.119E-02 0.276E+03 -.196E+02 -.808E-01 -.322E+03 0.204E+02 -.106E+01 0.467E+02 -.732E+00 0.111E+01 0.196E-02 0.236E-02 0.119E-02 -.276E+03 -.196E+02 0.808E-01 0.322E+03 0.204E+02 0.106E+01 -.467E+02 -.732E+00 -.111E+01 -.196E-02 0.236E-02 -.119E-02 -.117E+02 -.510E-05 -.104E+03 -.139E+01 0.766E-12 0.683E+02 0.131E+02 0.000E+00 0.357E+02 -.173E-02 0.305E-06 -.105E-01 0.117E+02 0.510E-05 0.104E+03 0.139E+01 0.248E-11 -.683E+02 -.131E+02 0.000E+00 -.357E+02 0.173E-02 -.305E-06 0.105E-01 0.212E+02 0.747E-05 -.826E+02 -.230E+02 0.137E-11 0.475E+02 0.179E+01 0.000E+00 0.352E+02 -.391E-02 0.118E-06 0.966E-03 -.212E+02 -.747E-05 0.826E+02 0.230E+02 -.361E-11 -.475E+02 -.179E+01 0.000E+00 -.352E+02 0.391E-02 -.118E-06 -.966E-03 0.270E+02 0.562E+02 0.321E+01 -.316E+02 -.221E+02 -.117E+02 0.463E+01 -.341E+02 0.845E+01 -.218E-02 -.790E-03 0.550E-03 -.270E+02 0.562E+02 -.321E+01 0.316E+02 -.221E+02 0.117E+02 -.463E+01 -.341E+02 -.845E+01 0.218E-02 -.789E-03 -.549E-03 -.270E+02 -.562E+02 -.321E+01 0.316E+02 0.221E+02 0.117E+02 -.463E+01 0.341E+02 -.845E+01 0.218E-02 0.790E-03 -.550E-03 0.270E+02 -.562E+02 0.321E+01 -.316E+02 0.221E+02 -.117E+02 0.463E+01 0.341E+02 0.845E+01 -.218E-02 0.789E-03 0.549E-03 -.101E+02 -.925E+02 0.110E+03 -.729E+01 0.679E+02 -.136E+03 0.174E+02 0.246E+02 0.267E+02 -.412E-02 -.295E-02 0.484E-02 0.101E+02 -.925E+02 -.110E+03 0.729E+01 0.679E+02 0.136E+03 -.174E+02 0.246E+02 -.267E+02 0.412E-02 -.295E-02 -.484E-02 0.101E+02 0.925E+02 -.110E+03 0.729E+01 -.679E+02 0.136E+03 -.174E+02 -.246E+02 -.267E+02 0.412E-02 0.295E-02 -.484E-02 -.101E+02 0.925E+02 0.110E+03 -.729E+01 -.679E+02 -.136E+03 0.174E+02 -.246E+02 0.267E+02 -.412E-02 0.295E-02 0.484E-02 -.273E+02 0.747E+02 0.116E+03 0.215E+02 -.417E+02 -.139E+03 0.575E+01 -.331E+02 0.223E+02 -.529E-03 0.456E-02 0.662E-02 0.273E+02 0.747E+02 -.116E+03 -.215E+02 -.417E+02 0.139E+03 -.575E+01 -.331E+02 -.223E+02 0.530E-03 0.456E-02 -.662E-02 0.273E+02 -.747E+02 -.116E+03 -.215E+02 0.417E+02 0.139E+03 -.575E+01 0.331E+02 -.223E+02 0.529E-03 -.456E-02 -.662E-02 -.273E+02 -.747E+02 0.116E+03 0.215E+02 0.417E+02 -.139E+03 0.575E+01 0.331E+02 0.223E+02 -.530E-03 -.456E-02 0.662E-02 -.182E+02 0.420E+02 -.367E+02 0.396E+02 -.204E+02 0.503E+02 -.214E+02 -.216E+02 -.135E+02 -.440E-02 0.270E-02 -.200E-02 0.182E+02 0.420E+02 0.367E+02 -.396E+02 -.204E+02 -.503E+02 0.214E+02 -.216E+02 0.135E+02 0.440E-02 0.270E-02 0.200E-02 0.182E+02 -.420E+02 0.367E+02 -.396E+02 0.204E+02 -.503E+02 0.214E+02 0.216E+02 0.135E+02 0.440E-02 -.270E-02 0.200E-02 -.182E+02 -.420E+02 -.367E+02 0.396E+02 0.204E+02 0.503E+02 -.214E+02 0.216E+02 -.135E+02 -.440E-02 -.270E-02 -.200E-02 0.708E+01 0.656E-05 -.541E+02 -.342E+02 -.444E-11 0.334E+02 0.271E+02 0.000E+00 0.208E+02 -.191E-02 -.112E-06 0.567E-03 -.708E+01 -.656E-05 0.541E+02 0.342E+02 0.472E-11 -.334E+02 -.271E+02 0.000E+00 -.208E+02 0.191E-02 0.112E-06 -.567E-03 -.749E+02 -.640E-05 -.370E+02 0.827E+02 0.939E-13 0.384E+02 -.777E+01 -.169E-20 -.140E+01 -.108E-02 0.450E-07 -.177E-02 0.749E+02 0.640E-05 0.370E+02 -.827E+02 0.288E-12 -.384E+02 0.777E+01 0.169E-20 0.140E+01 0.108E-02 -.450E-07 0.177E-02 0.338E+02 -.203E-05 -.887E+02 -.380E+02 -.153E-12 0.961E+02 0.425E+01 0.000E+00 -.726E+01 -.106E-03 0.211E-07 -.182E-02 -.338E+02 0.203E-05 0.887E+02 0.380E+02 0.561E-12 -.961E+02 -.425E+01 0.000E+00 0.726E+01 0.106E-03 -.211E-07 0.182E-02 -.444E+02 0.284E-05 -.343E+02 0.502E+02 -.374E-12 0.365E+02 -.589E+01 0.000E+00 -.234E+01 -.472E-03 -.448E-07 -.314E-03 0.444E+02 -.284E-05 0.343E+02 -.502E+02 0.117E-12 -.365E+02 0.589E+01 0.000E+00 0.234E+01 0.472E-03 0.448E-07 0.314E-03 0.541E+02 0.569E-06 -.822E+02 -.594E+02 -.114E-12 0.886E+02 0.527E+01 0.212E-21 -.649E+01 -.637E-03 -.153E-07 0.183E-04 -.541E+02 -.569E-06 0.822E+02 0.594E+02 -.369E-12 -.886E+02 -.527E+01 -.212E-21 0.649E+01 0.637E-03 0.153E-07 -.183E-04 -.390E+02 0.311E+02 -.458E+02 0.438E+02 -.333E+02 0.507E+02 -.476E+01 0.225E+01 -.488E+01 0.948E-04 -.167E-03 0.265E-03 0.390E+02 0.311E+02 0.458E+02 -.438E+02 -.333E+02 -.507E+02 0.476E+01 0.225E+01 0.488E+01 -.947E-04 -.167E-03 -.265E-03 0.390E+02 -.311E+02 0.458E+02 -.438E+02 0.333E+02 -.507E+02 0.476E+01 -.225E+01 0.488E+01 -.948E-04 0.167E-03 -.265E-03 -.390E+02 -.311E+02 -.458E+02 0.438E+02 0.333E+02 0.507E+02 -.476E+01 -.225E+01 -.488E+01 0.947E-04 0.167E-03 0.265E-03 0.435E+02 0.670E+02 0.212E+02 -.480E+02 -.731E+02 -.231E+02 0.450E+01 0.614E+01 0.197E+01 -.116E-03 0.214E-03 0.373E-03 -.435E+02 0.670E+02 -.212E+02 0.480E+02 -.731E+02 0.231E+02 -.450E+01 0.614E+01 -.197E+01 0.116E-03 0.214E-03 -.373E-03 -.435E+02 -.670E+02 -.212E+02 0.480E+02 0.731E+02 0.231E+02 -.450E+01 -.614E+01 -.197E+01 0.116E-03 -.214E-03 -.373E-03 0.435E+02 -.670E+02 0.212E+02 -.480E+02 0.731E+02 -.231E+02 0.450E+01 -.614E+01 0.197E+01 -.116E-03 -.214E-03 0.373E-03 -.694E+02 -.317E+02 0.167E+02 0.767E+02 0.330E+02 -.173E+02 -.735E+01 -.132E+01 0.616E+00 -.621E-03 -.505E-03 0.322E-03 0.694E+02 -.317E+02 -.167E+02 -.767E+02 0.330E+02 0.173E+02 0.735E+01 -.132E+01 -.616E+00 0.621E-03 -.505E-03 -.322E-03 0.694E+02 0.317E+02 -.167E+02 -.767E+02 -.330E+02 0.173E+02 0.735E+01 0.132E+01 -.616E+00 0.621E-03 0.505E-03 -.322E-03 -.694E+02 0.317E+02 0.167E+02 0.767E+02 -.330E+02 -.173E+02 -.735E+01 0.132E+01 0.616E+00 -.621E-03 0.505E-03 0.322E-03 0.225E+02 -.551E+02 -.206E+02 -.259E+02 0.604E+02 0.258E+02 0.351E+01 -.526E+01 -.514E+01 0.299E-03 -.511E-03 0.209E-03 -.225E+02 -.551E+02 0.206E+02 0.259E+02 0.604E+02 -.258E+02 -.351E+01 -.526E+01 0.514E+01 -.299E-03 -.511E-03 -.209E-03 -.225E+02 0.551E+02 0.206E+02 0.259E+02 -.604E+02 -.258E+02 -.351E+01 0.526E+01 0.514E+01 -.299E-03 0.511E-03 -.209E-03 0.225E+02 0.551E+02 -.206E+02 -.259E+02 -.604E+02 0.258E+02 0.351E+01 0.526E+01 -.514E+01 0.299E-03 0.511E-03 0.209E-03 -.664E+02 0.501E+02 0.196E+02 0.731E+02 -.542E+02 -.201E+02 -.677E+01 0.419E+01 0.549E+00 -.537E-03 0.477E-03 0.105E-02 0.664E+02 0.501E+02 -.196E+02 -.731E+02 -.542E+02 0.201E+02 0.677E+01 0.419E+01 -.549E+00 0.537E-03 0.477E-03 -.105E-02 0.664E+02 -.501E+02 -.196E+02 -.731E+02 0.542E+02 0.201E+02 0.677E+01 -.419E+01 -.549E+00 0.537E-03 -.477E-03 -.105E-02 -.664E+02 -.501E+02 0.196E+02 0.731E+02 0.542E+02 -.201E+02 -.677E+01 -.419E+01 0.549E+00 -.537E-03 -.477E-03 0.105E-02 0.439E+02 0.488E+02 -.105E+02 -.493E+02 -.532E+02 0.149E+02 0.552E+01 0.432E+01 -.422E+01 0.165E-03 0.243E-03 0.148E-02 -.439E+02 0.488E+02 0.105E+02 0.493E+02 -.532E+02 -.149E+02 -.552E+01 0.432E+01 0.422E+01 -.165E-03 0.243E-03 -.148E-02 -.439E+02 -.488E+02 0.105E+02 0.493E+02 0.532E+02 -.149E+02 -.552E+01 -.432E+01 0.422E+01 -.165E-03 -.243E-03 -.148E-02 0.439E+02 -.488E+02 -.105E+02 -.493E+02 0.532E+02 0.149E+02 0.552E+01 -.432E+01 -.422E+01 0.165E-03 -.243E-03 0.148E-02 -.269E+01 0.826E+02 -.214E+01 0.337E+01 -.903E+02 0.137E+01 -.702E+00 0.774E+01 0.778E+00 -.511E-03 0.425E-03 -.299E-03 0.269E+01 0.826E+02 0.214E+01 -.337E+01 -.903E+02 -.137E+01 0.702E+00 0.774E+01 -.778E+00 0.511E-03 0.425E-03 0.299E-03 0.269E+01 -.826E+02 0.214E+01 -.337E+01 0.903E+02 -.137E+01 0.702E+00 -.774E+01 -.778E+00 0.511E-03 -.425E-03 0.299E-03 -.269E+01 -.826E+02 -.214E+01 0.337E+01 0.903E+02 0.137E+01 -.702E+00 -.774E+01 0.778E+00 -.511E-03 -.425E-03 -.299E-03 0.446E+02 -.124E+02 0.195E+02 -.514E+02 0.144E+02 -.232E+02 0.672E+01 -.204E+01 0.366E+01 -.905E-03 0.486E-03 -.342E-03 -.446E+02 -.124E+02 -.195E+02 0.514E+02 0.144E+02 0.232E+02 -.672E+01 -.204E+01 -.366E+01 0.905E-03 0.486E-03 0.342E-03 -.446E+02 0.124E+02 -.195E+02 0.514E+02 -.144E+02 0.232E+02 -.672E+01 0.204E+01 -.366E+01 0.905E-03 -.486E-03 0.342E-03 0.446E+02 0.124E+02 0.195E+02 -.514E+02 -.144E+02 -.232E+02 0.672E+01 0.204E+01 0.366E+01 -.905E-03 -.486E-03 -.342E-03 -.612E+02 0.220E-05 0.193E+02 0.682E+02 -.153E-12 -.221E+02 -.698E+01 0.000E+00 0.281E+01 -.513E-03 0.386E-07 0.174E-03 0.612E+02 -.220E-05 -.193E+02 -.682E+02 0.217E-12 0.221E+02 0.698E+01 0.000E+00 -.281E+01 0.513E-03 -.386E-07 -.174E-03 0.686E+01 0.899E-06 -.802E+02 -.683E+01 -.107E-12 0.884E+02 0.128E+00 0.000E+00 -.814E+01 -.295E-03 -.675E-07 0.306E-03 -.686E+01 -.899E-06 0.802E+02 0.683E+01 0.846E-12 -.884E+02 -.128E+00 0.000E+00 0.814E+01 0.295E-03 0.675E-07 -.306E-03 ----------------------------------------------------------------------------------------------- -.151E-09 -.173E-09 -.302E-09 0.418E-12 0.407E-12 -.625E-12 0.471E-13 -.160E-13 -.142E-13 -.203E-12 0.121E-10 -.201E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25376 0.00000 4.02472 -0.007840 0.000000 0.031583 5.53056 0.00000 5.48859 0.007840 0.000000 -0.031583 3.08631 0.00000 8.85458 -0.003259 0.000000 -0.035705 15.69801 0.00000 0.65872 0.003259 0.000000 0.035705 22.70882 5.03979 8.05556 -0.056984 0.012996 0.065250 15.61594 5.03979 1.55292 0.056984 0.012996 -0.065250 5.84572 3.17473 1.50533 0.056984 -0.012996 -0.065250 12.93860 3.17473 8.00798 -0.056984 -0.012996 0.065250 9.39216 0.00000 4.75665 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.50705 4.10726 4.73286 -0.000000 0.000000 0.000000 14.27727 4.10726 4.78045 -0.000000 0.000000 0.000000 19.34040 4.07102 2.42814 0.053418 0.271050 -0.105570 18.98436 4.07102 7.18033 -0.053418 0.271050 0.105570 9.21414 4.14350 7.13275 -0.053418 -0.271050 0.105570 9.57018 4.14350 2.38056 0.053418 -0.271050 -0.105570 21.05412 5.46066 4.97749 -0.117608 -0.047868 -0.110866 17.27064 5.46066 4.63098 0.117608 -0.047868 0.110866 7.50042 2.75386 4.58340 0.117608 0.047868 0.110866 11.28391 2.75386 4.92991 -0.117608 0.047868 -0.110866 16.84299 2.73658 9.36406 0.202376 -0.144340 0.051108 21.48178 2.73658 0.24441 -0.202376 -0.144340 -0.051108 11.71156 5.47794 0.19683 -0.202376 0.144340 -0.051108 7.07277 5.47794 9.31648 0.202376 0.144340 0.051108 3.91356 0.00000 2.61064 -0.031262 -0.000000 0.035482 14.87077 0.00000 6.90266 0.031262 0.000000 -0.035482 2.19212 0.00000 5.83102 -0.075786 -0.000000 -0.036504 16.59220 0.00000 3.68229 0.075786 0.000000 0.036504 22.90497 6.42436 1.40595 0.060412 0.018020 0.009400 15.41979 6.42436 8.20252 -0.060412 0.018020 -0.009400 5.64957 1.79016 8.15494 -0.060412 -0.018020 -0.009400 13.13475 1.79016 1.35837 0.060412 -0.018020 0.009400 20.26360 3.79826 8.74603 0.006911 0.091872 -0.031567 18.06117 3.79826 0.86244 -0.006911 0.091872 0.031567 8.29095 4.41626 0.81486 -0.006911 -0.091872 0.031567 10.49338 4.41626 8.69845 0.006911 -0.091872 -0.031567 20.64253 4.43087 4.01349 -0.026050 -0.028507 -0.081255 17.68223 4.43087 5.59499 0.026050 -0.028507 0.081255 7.91201 3.78366 5.54741 0.026050 0.028507 0.081255 10.87231 3.78366 3.96590 -0.026050 0.028507 -0.081255 20.49685 5.16232 6.32091 0.167714 0.134433 0.009925 17.82791 5.16232 3.28756 -0.167714 0.134433 -0.009925 8.05769 3.05221 3.23998 -0.167714 -0.134433 -0.009925 10.72663 3.05221 6.27333 0.167714 -0.134433 0.009925 20.61168 6.81361 4.53836 0.108563 0.045543 -0.047653 17.71308 6.81361 5.07011 -0.108563 0.045543 0.047653 7.94287 1.40091 5.02253 -0.108563 -0.045543 0.047653 10.84146 1.40091 4.49078 0.108563 -0.045543 -0.047653 20.21428 1.41227 9.18461 0.091076 -0.072254 0.018167 18.11048 1.41227 0.42387 -0.091076 -0.072254 -0.018167 8.34026 6.80225 0.37628 -0.091076 0.072254 -0.018167 10.44406 6.80225 9.13702 0.091076 0.072254 0.018167 20.93411 2.99728 1.62001 0.106676 -0.020850 0.062982 17.39065 2.99728 7.98847 -0.106676 -0.020850 -0.062982 7.62043 5.21724 7.94089 -0.106676 0.020850 -0.062982 11.16390 5.21724 1.57242 0.106676 0.020850 0.062982 22.54836 5.50190 5.06769 -0.096864 0.049015 0.120628 15.77640 5.50190 4.54078 0.096864 0.049015 -0.120628 6.00618 2.71262 4.49320 0.096864 -0.049015 -0.120628 12.77815 2.71262 5.02011 -0.096864 -0.049015 0.120628 3.41387 2.70916 0.18353 -0.023143 -0.041713 0.045910 15.37046 2.70916 9.32978 0.023143 -0.041713 -0.045910 25.14068 5.50536 9.37736 0.023143 0.041713 -0.045910 13.18408 5.50536 0.23111 -0.023143 0.041713 0.045910 0.64764 0.00000 2.08594 0.025560 0.000000 0.052099 18.13668 0.00000 7.42737 -0.025560 -0.000000 -0.052099 9.71759 0.00000 6.88034 -0.007646 0.000000 0.054221 9.06673 0.00000 2.63297 0.007646 0.000000 -0.054221 3.64817 2.83976 6.17920 -0.037365 -0.032911 -0.040731 15.13616 2.83976 3.33410 0.037365 -0.032911 0.040731 24.90638 5.37476 3.38169 0.037365 0.032911 0.040731 13.41839 5.37476 6.22679 -0.037365 0.032911 -0.040731 19.93044 5.82430 1.51681 -0.062758 0.011258 0.119609 18.39433 5.82430 8.09166 0.062758 0.011258 -0.119609 8.62411 2.39022 8.04408 0.062758 -0.011258 -0.119609 10.16022 2.39022 1.46923 -0.062758 -0.011258 0.119609 19.47577 2.30317 6.27411 -0.042671 -0.138777 -0.001455 18.84899 2.30317 3.33436 0.042671 -0.138777 0.001455 9.07877 5.91135 3.28678 0.042671 0.138777 0.001455 9.70555 5.91135 6.22653 -0.042671 0.138777 -0.001455 3.58116 3.06829 3.21768 -0.008049 0.008419 0.077876 15.20317 3.06829 6.29563 0.008049 0.008419 -0.077876 24.97338 5.14623 6.34321 0.008049 -0.008419 -0.077876 13.35138 5.14623 3.26526 -0.008049 -0.008419 0.077876 12.00334 0.00000 7.96996 0.036428 -0.000000 0.050671 6.78098 0.00000 1.54334 -0.036428 0.000000 -0.050671 1.61673 0.00000 2.28697 0.006560 0.000000 0.005052 17.16760 0.00000 7.22634 -0.006560 0.000000 -0.005052 0.17227 0.00000 2.93493 0.057594 -0.000000 0.169168 18.61206 0.00000 6.57838 -0.057594 0.000000 -0.169168 10.65917 0.00000 7.28643 -0.086455 0.000000 -0.170083 8.12516 0.00000 2.22688 0.086455 0.000000 0.170083 9.11230 0.00000 7.64175 -0.098835 0.000000 -0.028482 9.67203 0.00000 1.87156 0.098835 0.000000 0.028482 4.30757 2.50206 6.85675 0.020561 0.006989 0.011967 14.47676 2.50206 2.65655 -0.020561 0.006989 -0.011967 24.24697 5.71246 2.70414 -0.020561 -0.006989 -0.011967 14.07779 5.71246 6.90434 0.020561 -0.006989 0.011967 3.09668 2.05687 5.94046 0.034719 0.058419 -0.002225 15.68765 2.05687 3.57285 -0.034719 0.058419 0.002225 25.45787 6.15766 3.62044 -0.034719 -0.058419 0.002225 12.86690 6.15766 5.98804 0.034719 -0.058419 -0.002225 20.90538 6.01997 1.46072 -0.095043 -0.076362 0.084433 17.41938 6.01997 8.14775 0.095043 -0.076362 -0.084433 7.64916 2.19455 8.10017 0.095043 0.076362 -0.084433 11.13516 2.19455 1.41314 -0.095043 0.076362 0.084433 19.53736 6.47104 2.13657 0.089162 0.034813 0.161022 18.78741 6.47104 7.47191 -0.089162 0.034813 -0.161022 9.01719 1.74348 7.42432 -0.089162 -0.034813 -0.161022 9.76714 1.74348 2.08898 0.089162 -0.034813 0.161022 20.30364 1.77267 6.22651 -0.093388 0.068802 0.058857 18.02112 1.77267 3.38197 0.093388 0.068802 -0.058857 8.25090 6.44185 3.33438 0.093388 -0.068802 -0.058857 10.53342 6.44185 6.17892 -0.093388 -0.068802 0.058857 18.83558 1.76189 6.77987 0.077030 -0.113495 0.139195 19.48918 1.76189 2.82860 -0.077030 -0.113495 -0.139195 9.71896 6.45264 2.78102 -0.077030 0.113495 -0.139195 9.06537 6.45264 6.73229 0.077030 0.113495 0.139195 3.66030 2.08891 3.11299 0.011487 0.027616 0.021189 15.12402 2.08891 6.40032 -0.011487 0.027616 -0.021189 24.89424 6.12561 6.44790 -0.011487 -0.027616 -0.021189 13.43052 6.12561 3.16057 0.011487 -0.027616 0.021189 22.28017 3.30722 2.85142 -0.002160 -0.045278 -0.011635 16.04459 3.30722 6.75706 0.002160 -0.045278 0.011635 6.27438 4.90730 6.70947 0.002160 0.045278 0.011635 12.50995 4.90730 2.80383 -0.002160 0.045278 -0.011635 12.93450 0.00000 7.62464 0.029237 0.000000 0.058607 5.84982 0.00000 1.88867 -0.029237 0.000000 -0.058607 12.01330 0.00000 8.95159 0.157346 0.000000 0.016160 6.77102 0.00000 0.56172 -0.157346 0.000000 -0.016160 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.6604600198 eV energy without entropy= -687.6604600198 energy(sigma->0) = -687.66046002 d Force = 0.2389968E-01[ 0.202E-01, 0.276E-01] d Energy = 0.2789645E-01-0.400E-02 d Force = 0.3749801E+01[ 0.374E+01, 0.376E+01] d Ewald = 0.6660200E+01-0.291E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.027896 1 .order -0.027935 -0.031778 -0.024091 (g-gl).g = 0.180E+00 g.g = 0.206E+00 gl.gl = 0.984E+00 g(Force) = 0.179E+00 g(Stress)= 0.265E-01 ortho = 0.123E-01 gamma = 0.18338 trial = 0.15262 opt step = 0.61050 (harmonic = 0.63099) maximal distance =0.01651170 next E = -687.698252 (d E = -0.06569) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1392206E-01 (-0.8892446E+00) number of electron 560.0000036 magnetization augmentation part 35.1242187 magnetization free energy = -0.675535273577E+03 energy without entropy= -0.675535273577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3131679E-02 (-0.2291936E-01) number of electron 560.0000036 magnetization augmentation part 35.1775275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0086 1.0086 free energy = -0.675538405256E+03 energy without entropy= -0.675538405256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3589160E-02 (-0.1204284E-02) number of electron 560.0000036 magnetization augmentation part 35.1849343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 1.3162 1.3162 free energy = -0.675534816096E+03 energy without entropy= -0.675534816096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.9648030E-03 (-0.3307766E-03) number of electron 560.0000036 magnetization augmentation part 35.1747364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3617 2.0904 0.9973 0.9973 free energy = -0.675533851293E+03 energy without entropy= -0.675533851293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.9783183E-04 (-0.6061141E-04) number of electron 560.0000036 magnetization augmentation part 35.1741947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3673 2.2873 1.1471 1.1471 0.8877 free energy = -0.675533753461E+03 energy without entropy= -0.675533753461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1130459E-04 (-0.2192799E-04) number of electron 560.0000036 magnetization augmentation part 35.1738340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 2.4987 1.2868 1.2868 0.8690 0.8690 free energy = -0.675533764765E+03 energy without entropy= -0.675533764765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.3559275E-05 (-0.2740457E-05) number of electron 560.0000036 magnetization augmentation part 35.1738340 magnetization free energy = -0.675533761206E+03 energy without entropy= -0.675533761206E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2846 2 -35.2846 3 -34.9747 4 -34.9747 5 -34.8904 6 -34.8904 7 -34.8904 8 -34.8904 9 -39.1926 10 -39.3542 11 -38.9667 12 -38.9667 13 -38.7130 14 -38.7130 15 -38.7130 16 -38.7130 17 -94.8890 18 -94.8890 19 -94.8890 20 -94.8890 21 -94.6867 22 -94.6867 23 -94.6867 24 -94.6867 25 -93.8406 26 -93.8406 27 -93.5971 28 -93.5971 29 -93.2436 30 -93.2436 31 -93.2436 32 -93.2436 33 -74.2309 34 -74.2309 35 -74.2309 36 -74.2309 37 -74.3558 38 -74.3558 39 -74.3558 40 -74.3558 41 -74.4040 42 -74.4040 43 -74.4040 44 -74.4040 45 -74.5071 46 -74.5071 47 -74.5071 48 -74.5071 49 -74.3940 50 -74.3940 51 -74.3940 52 -74.3940 53 -74.3802 54 -74.3802 55 -74.3802 56 -74.3802 57 -74.4777 58 -74.4777 59 -74.4777 60 -74.4777 61 -73.9966 62 -73.9966 63 -73.9966 64 -73.9966 65 -76.1686 66 -76.1686 67 -75.5148 68 -75.5148 69 -75.1954 70 -75.1954 71 -75.1954 72 -75.1954 73 -74.6369 74 -74.6369 75 -74.6369 76 -74.6369 77 -75.1059 78 -75.1059 79 -75.1059 80 -75.1059 81 -75.0687 82 -75.0687 83 -75.0687 84 -75.0687 85 -75.3556 86 -75.3556 87 -39.3261 88 -39.3261 89 -40.1240 90 -40.1240 91 -38.1595 92 -38.1595 93 -39.8995 94 -39.8995 95 -38.3088 96 -38.3088 97 -38.3088 98 -38.3088 99 -38.8783 100 -38.8783 101 -38.8783 102 -38.8783 103 -37.9188 104 -37.9188 105 -37.9188 106 -37.9188 107 -38.6704 108 -38.6704 109 -38.6704 110 -38.6704 111 -38.7314 112 -38.7313 113 -38.7314 114 -38.7313 115 -38.9536 116 -38.9535 117 -38.9536 118 -38.9535 119 -38.5964 120 -38.5964 121 -38.5964 122 -38.5964 123 -38.3195 124 -38.3195 125 -38.3195 126 -38.3195 127 -38.7881 128 -38.7881 129 -38.9675 130 -38.9675 E-fermi : -0.2005 XC(G=0): -8.5930 alpha+bet : -7.8027 Fermi energy: -0.2005006496 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0085 2.00000 2 -28.0085 2.00000 3 -27.7152 2.00000 4 -27.7151 2.00000 5 -27.6274 2.00000 6 -27.6274 2.00000 7 -27.6209 2.00000 8 -27.6209 2.00000 9 -23.3393 2.00000 10 -23.3292 2.00000 11 -23.2732 2.00000 12 -23.2701 2.00000 13 -23.0914 2.00000 14 -23.0839 2.00000 15 -23.0323 2.00000 16 -23.0262 2.00000 17 -20.8575 2.00000 18 -20.8465 2.00000 19 -20.4647 2.00000 20 -20.4521 2.00000 21 -19.9156 2.00000 22 -19.9100 2.00000 23 -19.8941 2.00000 24 -19.8495 2.00000 25 -19.8394 2.00000 26 -19.8374 2.00000 27 -19.8305 2.00000 28 -19.8282 2.00000 29 -19.8250 2.00000 30 -19.7929 2.00000 31 -19.7300 2.00000 32 -19.7252 2.00000 33 -19.6858 2.00000 34 -19.6781 2.00000 35 -19.4443 2.00000 36 -19.4134 2.00000 37 -19.3644 2.00000 38 -19.3278 2.00000 39 -19.1950 2.00000 40 -19.1505 2.00000 41 -19.1280 2.00000 42 -19.1088 2.00000 43 -19.0637 2.00000 44 -19.0562 2.00000 45 -19.0415 2.00000 46 -19.0352 2.00000 47 -19.0320 2.00000 48 -19.0235 2.00000 49 -18.9998 2.00000 50 -18.9906 2.00000 51 -18.9701 2.00000 52 -18.9487 2.00000 53 -18.9346 2.00000 54 -18.9000 2.00000 55 -18.8620 2.00000 56 -18.8407 2.00000 57 -18.8233 2.00000 58 -18.8177 2.00000 59 -18.7485 2.00000 60 -18.7458 2.00000 61 -18.7001 2.00000 62 -18.6997 2.00000 63 -13.4608 2.00000 64 -13.4599 2.00000 65 -13.1475 2.00000 66 -13.1474 2.00000 67 -12.9867 2.00000 68 -12.9842 2.00000 69 -12.8543 2.00000 70 -12.8539 2.00000 71 -11.5352 2.00000 72 -11.5351 2.00000 73 -11.5083 2.00000 74 -11.5058 2.00000 75 -11.4816 2.00000 76 -11.4816 2.00000 77 -11.2517 2.00000 78 -11.2491 2.00000 79 -11.2347 2.00000 80 -11.2281 2.00000 81 -11.2258 2.00000 82 -11.2158 2.00000 83 -11.2109 2.00000 84 -11.2034 2.00000 85 -11.1754 2.00000 86 -11.1730 2.00000 87 -11.1414 2.00000 88 -11.1374 2.00000 89 -11.1315 2.00000 90 -11.1312 2.00000 91 -11.1281 2.00000 92 -11.1248 2.00000 93 -11.1080 2.00000 94 -11.1074 2.00000 95 -9.4622 2.00000 96 -9.2751 2.00000 97 -9.2288 2.00000 98 -9.0710 2.00000 99 -9.0573 2.00000 100 -8.8754 2.00000 101 -8.7864 2.00000 102 -8.7768 2.00000 103 -8.7071 2.00000 104 -8.6665 2.00000 105 -8.4149 2.00000 106 -8.3862 2.00000 107 -8.0244 2.00000 108 -8.0152 2.00000 109 -7.9506 2.00000 110 -7.8600 2.00000 111 -7.7438 2.00000 112 -7.7409 2.00000 113 -7.7288 2.00000 114 -7.6338 2.00000 115 -7.6183 2.00000 116 -7.6081 2.00000 117 -7.5921 2.00000 118 -7.5731 2.00000 119 -7.5553 2.00000 120 -7.4675 2.00000 121 -7.4203 2.00000 122 -7.3683 2.00000 123 -7.3437 2.00000 124 -7.2921 2.00000 125 -7.0422 2.00000 126 -6.9427 2.00000 127 -6.9036 2.00000 128 -6.8818 2.00000 129 -6.7395 2.00000 130 -6.7104 2.00000 131 -6.6235 2.00000 132 -6.6093 2.00000 133 -6.5727 2.00000 134 -6.5560 2.00000 135 -6.5499 2.00000 136 -6.4224 2.00000 137 -6.3604 2.00000 138 -6.3528 2.00000 139 -6.2626 2.00000 140 -6.2135 2.00000 141 -6.1895 2.00000 142 -6.1816 2.00000 143 -6.1113 2.00000 144 -6.1069 2.00000 145 -5.9566 2.00000 146 -5.9367 2.00000 147 -5.7743 2.00000 148 -5.7085 2.00000 149 -5.6556 2.00000 150 -5.6376 2.00000 151 -5.5405 2.00000 152 -5.4642 2.00000 153 -5.3537 2.00000 154 -5.3318 2.00000 155 -5.0166 2.00000 156 -4.9712 2.00000 157 -4.9556 2.00000 158 -4.7540 2.00000 159 -4.7408 2.00000 160 -4.6788 2.00000 161 -4.6723 2.00000 162 -4.5218 2.00000 163 -4.4943 2.00000 164 -4.3679 2.00000 165 -4.3305 2.00000 166 -4.1871 2.00000 167 -4.0758 2.00000 168 -3.9864 2.00000 169 -3.9284 2.00000 170 -3.7754 2.00000 171 -3.6464 2.00000 172 -3.6446 2.00000 173 -3.5314 2.00000 174 -3.5178 2.00000 175 -3.5146 2.00000 176 -3.4383 2.00000 177 -3.4356 2.00000 178 -3.3875 2.00000 179 -3.3538 2.00000 180 -3.3253 2.00000 181 -3.2623 2.00000 182 -3.2524 2.00000 183 -3.2335 2.00000 184 -3.2257 2.00000 185 -3.1694 2.00000 186 -3.1377 2.00000 187 -3.1231 2.00000 188 -3.1053 2.00000 189 -3.0990 2.00000 190 -3.0167 2.00000 191 -2.9719 2.00000 192 -2.9698 2.00000 193 -2.9653 2.00000 194 -2.9637 2.00000 195 -2.8860 2.00000 196 -2.8644 2.00000 197 -2.8366 2.00000 198 -2.8287 2.00000 199 -2.8192 2.00000 200 -2.7589 2.00000 201 -2.7473 2.00000 202 -2.6389 2.00000 203 -2.6373 2.00000 204 -2.6127 2.00000 205 -2.5653 2.00000 206 -2.5446 2.00000 207 -2.5385 2.00000 208 -2.4962 2.00000 209 -2.4716 2.00000 210 -2.4293 2.00000 211 -2.4119 2.00000 212 -2.3784 2.00000 213 -2.3635 2.00000 214 -2.3442 2.00000 215 -2.3301 2.00000 216 -2.3032 2.00000 217 -2.3008 2.00000 218 -2.2035 2.00000 219 -2.1969 2.00000 220 -2.1794 2.00000 221 -2.1161 2.00000 222 -2.1024 2.00000 223 -2.0687 2.00000 224 -1.9233 2.00000 225 -1.8675 2.00000 226 -1.8617 2.00000 227 -1.8546 2.00000 228 -1.8064 2.00000 229 -1.7366 2.00000 230 -1.7062 2.00000 231 -1.6553 2.00000 232 -1.6525 2.00000 233 -1.6386 2.00000 234 -1.5697 2.00000 235 -1.5655 2.00000 236 -1.5268 2.00000 237 -1.4862 2.00000 238 -1.4842 2.00000 239 -1.4621 2.00000 240 -1.4204 2.00000 241 -1.3899 2.00000 242 -1.3751 2.00000 243 -1.3211 2.00000 244 -1.3138 2.00000 245 -1.2323 2.00000 246 -1.1773 2.00000 247 -1.1687 2.00000 248 -1.1634 2.00000 249 -1.0801 2.00000 250 -1.0708 2.00000 251 -1.0372 2.00000 252 -1.0296 2.00000 253 -1.0277 2.00000 254 -0.9864 2.00000 255 -0.9699 2.00000 256 -0.9392 2.00000 257 -0.9390 2.00000 258 -0.9341 2.00000 259 -0.8959 2.00000 260 -0.8888 2.00000 261 -0.8693 2.00000 262 -0.8678 2.00000 263 -0.8402 2.00000 264 -0.8153 2.00000 265 -0.8111 2.00000 266 -0.7495 2.00000 267 -0.7485 2.00000 268 -0.7211 2.00000 269 -0.7206 2.00000 270 -0.7027 2.00000 271 -0.6964 2.00000 272 -0.6774 2.00000 273 -0.6513 2.00000 274 -0.6494 2.00000 275 -0.5634 2.00000 276 -0.5523 2.00000 277 -0.5364 2.00000 278 -0.5276 2.00000 279 -0.4962 2.00000 280 -0.4651 2.00000 281 4.3657 0.00000 282 5.1759 0.00000 283 5.6658 0.00000 284 5.9539 0.00000 285 6.0389 0.00000 286 6.4276 0.00000 287 6.4310 0.00000 288 6.4521 0.00000 289 6.5200 0.00000 290 6.5555 0.00000 291 6.9495 0.00000 292 6.9793 0.00000 293 7.0353 0.00000 294 7.1246 0.00000 295 7.1878 0.00000 296 7.2568 0.00000 297 7.3463 0.00000 298 7.3579 0.00000 299 7.4951 0.00000 300 7.4995 0.00000 301 7.5585 0.00000 302 7.6192 0.00000 303 7.6237 0.00000 304 7.7249 0.00000 305 7.7422 0.00000 306 7.7738 0.00000 307 7.8299 0.00000 308 7.8491 0.00000 309 7.8833 0.00000 310 7.9147 0.00000 311 7.9537 0.00000 312 7.9743 0.00000 313 7.9817 0.00000 314 8.0416 0.00000 315 8.1353 0.00000 316 8.1723 0.00000 317 8.1959 0.00000 318 8.2041 0.00000 319 8.2185 0.00000 320 8.2199 0.00000 321 8.2351 0.00000 322 8.2386 0.00000 323 8.3072 0.00000 324 8.3774 0.00000 325 8.3849 0.00000 326 8.4247 0.00000 327 8.4260 0.00000 328 8.4957 0.00000 329 8.5188 0.00000 330 8.5238 0.00000 331 8.5384 0.00000 332 8.6025 0.00000 333 8.6783 0.00000 334 8.6884 0.00000 335 8.7534 0.00000 336 8.7817 0.00000 337 8.8168 0.00000 338 8.8491 0.00000 339 8.8580 0.00000 340 8.8736 0.00000 341 8.8896 0.00000 342 8.9415 0.00000 343 8.9684 0.00000 344 8.9791 0.00000 345 9.0333 0.00000 346 9.0771 0.00000 347 9.0906 0.00000 348 9.1086 0.00000 349 9.1108 0.00000 350 9.1771 0.00000 351 9.2227 0.00000 352 9.2528 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0085 2.00000 2 -28.0085 2.00000 3 -27.7151 2.00000 4 -27.7151 2.00000 5 -27.6274 2.00000 6 -27.6274 2.00000 7 -27.6209 2.00000 8 -27.6209 2.00000 9 -23.3383 2.00000 10 -23.3301 2.00000 11 -23.2741 2.00000 12 -23.2692 2.00000 13 -23.0919 2.00000 14 -23.0834 2.00000 15 -23.0316 2.00000 16 -23.0268 2.00000 17 -20.8575 2.00000 18 -20.8465 2.00000 19 -20.4648 2.00000 20 -20.4522 2.00000 21 -19.9152 2.00000 22 -19.9127 2.00000 23 -19.8888 2.00000 24 -19.8556 2.00000 25 -19.8421 2.00000 26 -19.8344 2.00000 27 -19.8311 2.00000 28 -19.8289 2.00000 29 -19.8181 2.00000 30 -19.7954 2.00000 31 -19.7297 2.00000 32 -19.7279 2.00000 33 -19.6815 2.00000 34 -19.6806 2.00000 35 -19.4448 2.00000 36 -19.4130 2.00000 37 -19.3633 2.00000 38 -19.3285 2.00000 39 -19.1947 2.00000 40 -19.1536 2.00000 41 -19.1295 2.00000 42 -19.1058 2.00000 43 -19.0587 2.00000 44 -19.0558 2.00000 45 -19.0432 2.00000 46 -19.0431 2.00000 47 -19.0241 2.00000 48 -19.0215 2.00000 49 -19.0072 2.00000 50 -18.9870 2.00000 51 -18.9723 2.00000 52 -18.9479 2.00000 53 -18.9342 2.00000 54 -18.8997 2.00000 55 -18.8617 2.00000 56 -18.8417 2.00000 57 -18.8235 2.00000 58 -18.8168 2.00000 59 -18.7481 2.00000 60 -18.7463 2.00000 61 -18.7009 2.00000 62 -18.6990 2.00000 63 -13.4605 2.00000 64 -13.4602 2.00000 65 -13.1477 2.00000 66 -13.1472 2.00000 67 -12.9860 2.00000 68 -12.9849 2.00000 69 -12.8546 2.00000 70 -12.8534 2.00000 71 -11.5356 2.00000 72 -11.5349 2.00000 73 -11.5076 2.00000 74 -11.5065 2.00000 75 -11.4817 2.00000 76 -11.4815 2.00000 77 -11.2504 2.00000 78 -11.2503 2.00000 79 -11.2340 2.00000 80 -11.2338 2.00000 81 -11.2189 2.00000 82 -11.2180 2.00000 83 -11.2081 2.00000 84 -11.2071 2.00000 85 -11.1741 2.00000 86 -11.1740 2.00000 87 -11.1396 2.00000 88 -11.1394 2.00000 89 -11.1314 2.00000 90 -11.1311 2.00000 91 -11.1267 2.00000 92 -11.1266 2.00000 93 -11.1077 2.00000 94 -11.1077 2.00000 95 -9.4348 2.00000 96 -9.3375 2.00000 97 -9.1982 2.00000 98 -9.1198 2.00000 99 -8.9555 2.00000 100 -8.8729 2.00000 101 -8.8319 2.00000 102 -8.7864 2.00000 103 -8.6948 2.00000 104 -8.6817 2.00000 105 -8.4136 2.00000 106 -8.3834 2.00000 107 -8.0232 2.00000 108 -8.0170 2.00000 109 -7.9460 2.00000 110 -7.8625 2.00000 111 -7.7468 2.00000 112 -7.7375 2.00000 113 -7.7026 2.00000 114 -7.6763 2.00000 115 -7.6223 2.00000 116 -7.6165 2.00000 117 -7.5756 2.00000 118 -7.5493 2.00000 119 -7.5248 2.00000 120 -7.4880 2.00000 121 -7.4325 2.00000 122 -7.3854 2.00000 123 -7.3263 2.00000 124 -7.2963 2.00000 125 -7.0062 2.00000 126 -6.9996 2.00000 127 -6.9139 2.00000 128 -6.9109 2.00000 129 -6.6951 2.00000 130 -6.6811 2.00000 131 -6.6390 2.00000 132 -6.6374 2.00000 133 -6.5516 2.00000 134 -6.5464 2.00000 135 -6.5053 2.00000 136 -6.4208 2.00000 137 -6.4143 2.00000 138 -6.3649 2.00000 139 -6.2537 2.00000 140 -6.1991 2.00000 141 -6.1975 2.00000 142 -6.1899 2.00000 143 -6.1077 2.00000 144 -6.1071 2.00000 145 -5.9689 2.00000 146 -5.9242 2.00000 147 -5.7610 2.00000 148 -5.7214 2.00000 149 -5.6509 2.00000 150 -5.6329 2.00000 151 -5.5439 2.00000 152 -5.4622 2.00000 153 -5.3481 2.00000 154 -5.3447 2.00000 155 -4.9924 2.00000 156 -4.9862 2.00000 157 -4.9257 2.00000 158 -4.8003 2.00000 159 -4.7479 2.00000 160 -4.6739 2.00000 161 -4.6399 2.00000 162 -4.5273 2.00000 163 -4.5138 2.00000 164 -4.3697 2.00000 165 -4.3118 2.00000 166 -4.1990 2.00000 167 -4.0729 2.00000 168 -3.9948 2.00000 169 -3.9430 2.00000 170 -3.7935 2.00000 171 -3.6159 2.00000 172 -3.5825 2.00000 173 -3.5595 2.00000 174 -3.5593 2.00000 175 -3.4913 2.00000 176 -3.4495 2.00000 177 -3.4146 2.00000 178 -3.4137 2.00000 179 -3.3831 2.00000 180 -3.3536 2.00000 181 -3.2380 2.00000 182 -3.2279 2.00000 183 -3.2124 2.00000 184 -3.1930 2.00000 185 -3.1570 2.00000 186 -3.1523 2.00000 187 -3.1313 2.00000 188 -3.1286 2.00000 189 -3.0824 2.00000 190 -3.0664 2.00000 191 -2.9822 2.00000 192 -2.9611 2.00000 193 -2.9573 2.00000 194 -2.9370 2.00000 195 -2.8979 2.00000 196 -2.8874 2.00000 197 -2.8525 2.00000 198 -2.8267 2.00000 199 -2.8138 2.00000 200 -2.7647 2.00000 201 -2.7019 2.00000 202 -2.6931 2.00000 203 -2.6370 2.00000 204 -2.5870 2.00000 205 -2.5566 2.00000 206 -2.5434 2.00000 207 -2.5003 2.00000 208 -2.4899 2.00000 209 -2.4406 2.00000 210 -2.4241 2.00000 211 -2.3952 2.00000 212 -2.3763 2.00000 213 -2.3749 2.00000 214 -2.3639 2.00000 215 -2.3274 2.00000 216 -2.3229 2.00000 217 -2.2671 2.00000 218 -2.2564 2.00000 219 -2.2006 2.00000 220 -2.1691 2.00000 221 -2.1176 2.00000 222 -2.1018 2.00000 223 -2.0530 2.00000 224 -1.9459 2.00000 225 -1.8849 2.00000 226 -1.8619 2.00000 227 -1.8303 2.00000 228 -1.8240 2.00000 229 -1.7197 2.00000 230 -1.7180 2.00000 231 -1.6561 2.00000 232 -1.6506 2.00000 233 -1.6142 2.00000 234 -1.6016 2.00000 235 -1.5653 2.00000 236 -1.5278 2.00000 237 -1.4840 2.00000 238 -1.4834 2.00000 239 -1.4614 2.00000 240 -1.4125 2.00000 241 -1.3868 2.00000 242 -1.3809 2.00000 243 -1.3219 2.00000 244 -1.3201 2.00000 245 -1.2616 2.00000 246 -1.1880 2.00000 247 -1.1512 2.00000 248 -1.1353 2.00000 249 -1.0641 2.00000 250 -1.0518 2.00000 251 -1.0467 2.00000 252 -1.0455 2.00000 253 -1.0104 2.00000 254 -1.0094 2.00000 255 -0.9728 2.00000 256 -0.9681 2.00000 257 -0.9415 2.00000 258 -0.9250 2.00000 259 -0.8987 2.00000 260 -0.8826 2.00000 261 -0.8774 2.00000 262 -0.8437 2.00000 263 -0.8330 2.00000 264 -0.8178 2.00000 265 -0.7774 2.00000 266 -0.7622 2.00000 267 -0.7544 2.00000 268 -0.7357 2.00000 269 -0.7141 2.00000 270 -0.7103 2.00000 271 -0.6935 2.00000 272 -0.6775 2.00000 273 -0.6582 2.00000 274 -0.6506 2.00000 275 -0.6022 2.00000 276 -0.5363 2.00000 277 -0.5322 2.00000 278 -0.5090 2.00000 279 -0.4906 2.00000 280 -0.4823 2.00000 281 4.6492 0.00000 282 4.8249 0.00000 283 5.7582 0.00000 284 5.8492 0.00000 285 5.9409 0.00000 286 6.2764 0.00000 287 6.3976 0.00000 288 6.5314 0.00000 289 6.6657 0.00000 290 6.8165 0.00000 291 6.8479 0.00000 292 6.9681 0.00000 293 7.1329 0.00000 294 7.1419 0.00000 295 7.2326 0.00000 296 7.2596 0.00000 297 7.3239 0.00000 298 7.3869 0.00000 299 7.4642 0.00000 300 7.5264 0.00000 301 7.5511 0.00000 302 7.6107 0.00000 303 7.6214 0.00000 304 7.6535 0.00000 305 7.7453 0.00000 306 7.7561 0.00000 307 7.7967 0.00000 308 7.8688 0.00000 309 7.8713 0.00000 310 7.8775 0.00000 311 7.9366 0.00000 312 7.9778 0.00000 313 7.9921 0.00000 314 8.0856 0.00000 315 8.0857 0.00000 316 8.1092 0.00000 317 8.1252 0.00000 318 8.1778 0.00000 319 8.2041 0.00000 320 8.2182 0.00000 321 8.2528 0.00000 322 8.2654 0.00000 323 8.3559 0.00000 324 8.3614 0.00000 325 8.4404 0.00000 326 8.4573 0.00000 327 8.4938 0.00000 328 8.5198 0.00000 329 8.5328 0.00000 330 8.5922 0.00000 331 8.6048 0.00000 332 8.6162 0.00000 333 8.6819 0.00000 334 8.6882 0.00000 335 8.7165 0.00000 336 8.7351 0.00000 337 8.7986 0.00000 338 8.8175 0.00000 339 8.8251 0.00000 340 8.8265 0.00000 341 8.8580 0.00000 342 8.8764 0.00000 343 8.9194 0.00000 344 9.0033 0.00000 345 9.0297 0.00000 346 9.0592 0.00000 347 9.1201 0.00000 348 9.1212 0.00000 349 9.1615 0.00000 350 9.1875 0.00000 351 9.2244 0.00000 352 9.2513 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0085 2.00000 2 -28.0085 2.00000 3 -27.7152 2.00000 4 -27.7151 2.00000 5 -27.6274 2.00000 6 -27.6274 2.00000 7 -27.6209 2.00000 8 -27.6209 2.00000 9 -23.3374 2.00000 10 -23.3310 2.00000 11 -23.2752 2.00000 12 -23.2682 2.00000 13 -23.0925 2.00000 14 -23.0828 2.00000 15 -23.0311 2.00000 16 -23.0275 2.00000 17 -20.8574 2.00000 18 -20.8466 2.00000 19 -20.4647 2.00000 20 -20.4522 2.00000 21 -19.9168 2.00000 22 -19.9124 2.00000 23 -19.8838 2.00000 24 -19.8567 2.00000 25 -19.8507 2.00000 26 -19.8344 2.00000 27 -19.8324 2.00000 28 -19.8218 2.00000 29 -19.8171 2.00000 30 -19.7962 2.00000 31 -19.7328 2.00000 32 -19.7260 2.00000 33 -19.6831 2.00000 34 -19.6784 2.00000 35 -19.4447 2.00000 36 -19.4130 2.00000 37 -19.3633 2.00000 38 -19.3290 2.00000 39 -19.1945 2.00000 40 -19.1564 2.00000 41 -19.1315 2.00000 42 -19.1020 2.00000 43 -19.0567 2.00000 44 -19.0561 2.00000 45 -19.0424 2.00000 46 -19.0404 2.00000 47 -19.0328 2.00000 48 -19.0136 2.00000 49 -19.0082 2.00000 50 -18.9888 2.00000 51 -18.9742 2.00000 52 -18.9482 2.00000 53 -18.9339 2.00000 54 -18.8996 2.00000 55 -18.8602 2.00000 56 -18.8428 2.00000 57 -18.8242 2.00000 58 -18.8163 2.00000 59 -18.7473 2.00000 60 -18.7470 2.00000 61 -18.7017 2.00000 62 -18.6982 2.00000 63 -13.4611 2.00000 64 -13.4596 2.00000 65 -13.1479 2.00000 66 -13.1469 2.00000 67 -12.9855 2.00000 68 -12.9853 2.00000 69 -12.8552 2.00000 70 -12.8526 2.00000 71 -11.5359 2.00000 72 -11.5348 2.00000 73 -11.5073 2.00000 74 -11.5068 2.00000 75 -11.4816 2.00000 76 -11.4815 2.00000 77 -11.2515 2.00000 78 -11.2491 2.00000 79 -11.2341 2.00000 80 -11.2286 2.00000 81 -11.2273 2.00000 82 -11.2155 2.00000 83 -11.2105 2.00000 84 -11.2042 2.00000 85 -11.1751 2.00000 86 -11.1738 2.00000 87 -11.1415 2.00000 88 -11.1372 2.00000 89 -11.1329 2.00000 90 -11.1303 2.00000 91 -11.1288 2.00000 92 -11.1239 2.00000 93 -11.1083 2.00000 94 -11.1072 2.00000 95 -9.4627 2.00000 96 -9.2661 2.00000 97 -9.2107 2.00000 98 -9.0834 2.00000 99 -9.0362 2.00000 100 -8.9012 2.00000 101 -8.8243 2.00000 102 -8.7863 2.00000 103 -8.7315 2.00000 104 -8.6012 2.00000 105 -8.4140 2.00000 106 -8.3865 2.00000 107 -8.0218 2.00000 108 -8.0191 2.00000 109 -7.9456 2.00000 110 -7.8639 2.00000 111 -7.7419 2.00000 112 -7.7201 2.00000 113 -7.7161 2.00000 114 -7.6667 2.00000 115 -7.6511 2.00000 116 -7.6121 2.00000 117 -7.5716 2.00000 118 -7.5524 2.00000 119 -7.4969 2.00000 120 -7.4962 2.00000 121 -7.4404 2.00000 122 -7.4003 2.00000 123 -7.3458 2.00000 124 -7.2951 2.00000 125 -7.0281 2.00000 126 -6.9202 2.00000 127 -6.9111 2.00000 128 -6.9068 2.00000 129 -6.7793 2.00000 130 -6.7208 2.00000 131 -6.6080 2.00000 132 -6.5761 2.00000 133 -6.5677 2.00000 134 -6.5218 2.00000 135 -6.4864 2.00000 136 -6.4385 2.00000 137 -6.4365 2.00000 138 -6.3703 2.00000 139 -6.2568 2.00000 140 -6.2029 2.00000 141 -6.1907 2.00000 142 -6.1820 2.00000 143 -6.1158 2.00000 144 -6.1002 2.00000 145 -5.9837 2.00000 146 -5.9074 2.00000 147 -5.7486 2.00000 148 -5.7349 2.00000 149 -5.6500 2.00000 150 -5.6273 2.00000 151 -5.5445 2.00000 152 -5.4619 2.00000 153 -5.3997 2.00000 154 -5.2933 2.00000 155 -5.0087 2.00000 156 -4.9708 2.00000 157 -4.8889 2.00000 158 -4.8341 2.00000 159 -4.7674 2.00000 160 -4.6516 2.00000 161 -4.6236 2.00000 162 -4.5926 2.00000 163 -4.4783 2.00000 164 -4.3741 2.00000 165 -4.3031 2.00000 166 -4.2073 2.00000 167 -4.0745 2.00000 168 -3.9942 2.00000 169 -3.9486 2.00000 170 -3.7693 2.00000 171 -3.6473 2.00000 172 -3.6319 2.00000 173 -3.5827 2.00000 174 -3.4911 2.00000 175 -3.4896 2.00000 176 -3.4441 2.00000 177 -3.4345 2.00000 178 -3.4245 2.00000 179 -3.3762 2.00000 180 -3.3550 2.00000 181 -3.2365 2.00000 182 -3.2145 2.00000 183 -3.2047 2.00000 184 -3.1945 2.00000 185 -3.1744 2.00000 186 -3.1515 2.00000 187 -3.1056 2.00000 188 -3.1037 2.00000 189 -3.0965 2.00000 190 -3.0612 2.00000 191 -2.9817 2.00000 192 -2.9618 2.00000 193 -2.9547 2.00000 194 -2.9062 2.00000 195 -2.9038 2.00000 196 -2.8991 2.00000 197 -2.8589 2.00000 198 -2.8378 2.00000 199 -2.7896 2.00000 200 -2.7490 2.00000 201 -2.7090 2.00000 202 -2.6408 2.00000 203 -2.6104 2.00000 204 -2.5818 2.00000 205 -2.5769 2.00000 206 -2.5679 2.00000 207 -2.5621 2.00000 208 -2.4646 2.00000 209 -2.4399 2.00000 210 -2.4251 2.00000 211 -2.4232 2.00000 212 -2.4104 2.00000 213 -2.3838 2.00000 214 -2.3480 2.00000 215 -2.3328 2.00000 216 -2.2944 2.00000 217 -2.2765 2.00000 218 -2.2332 2.00000 219 -2.2240 2.00000 220 -2.1648 2.00000 221 -2.1134 2.00000 222 -2.0977 2.00000 223 -2.0614 2.00000 224 -1.9306 2.00000 225 -1.9036 2.00000 226 -1.8754 2.00000 227 -1.8345 2.00000 228 -1.8031 2.00000 229 -1.7278 2.00000 230 -1.6995 2.00000 231 -1.6541 2.00000 232 -1.6484 2.00000 233 -1.6284 2.00000 234 -1.5808 2.00000 235 -1.5722 2.00000 236 -1.5267 2.00000 237 -1.4940 2.00000 238 -1.4810 2.00000 239 -1.4634 2.00000 240 -1.4017 2.00000 241 -1.4001 2.00000 242 -1.3678 2.00000 243 -1.3559 2.00000 244 -1.3137 2.00000 245 -1.2945 2.00000 246 -1.1840 2.00000 247 -1.1346 2.00000 248 -1.1063 2.00000 249 -1.0677 2.00000 250 -1.0546 2.00000 251 -1.0489 2.00000 252 -1.0457 2.00000 253 -1.0336 2.00000 254 -1.0175 2.00000 255 -0.9672 2.00000 256 -0.9538 2.00000 257 -0.9253 2.00000 258 -0.9010 2.00000 259 -0.8998 2.00000 260 -0.8799 2.00000 261 -0.8755 2.00000 262 -0.8388 2.00000 263 -0.8253 2.00000 264 -0.8113 2.00000 265 -0.7907 2.00000 266 -0.7720 2.00000 267 -0.7586 2.00000 268 -0.7556 2.00000 269 -0.7510 2.00000 270 -0.6978 2.00000 271 -0.6970 2.00000 272 -0.6606 2.00000 273 -0.6573 2.00000 274 -0.6462 2.00000 275 -0.5936 2.00000 276 -0.5711 2.00000 277 -0.5336 2.00000 278 -0.5158 2.00000 279 -0.4815 2.00000 280 -0.4600 2.00000 281 4.7614 0.00000 282 4.9901 0.00000 283 5.1992 0.00000 284 5.9404 0.00000 285 6.0085 0.00000 286 6.3648 0.00000 287 6.4079 0.00000 288 6.4613 0.00000 289 6.6325 0.00000 290 6.7366 0.00000 291 7.0192 0.00000 292 7.0317 0.00000 293 7.1352 0.00000 294 7.1415 0.00000 295 7.2612 0.00000 296 7.3443 0.00000 297 7.3553 0.00000 298 7.3868 0.00000 299 7.4226 0.00000 300 7.5274 0.00000 301 7.5453 0.00000 302 7.5492 0.00000 303 7.6620 0.00000 304 7.7042 0.00000 305 7.7548 0.00000 306 7.7664 0.00000 307 7.7846 0.00000 308 7.8382 0.00000 309 7.8467 0.00000 310 7.8980 0.00000 311 7.9102 0.00000 312 7.9653 0.00000 313 8.0192 0.00000 314 8.0521 0.00000 315 8.0555 0.00000 316 8.1287 0.00000 317 8.1731 0.00000 318 8.1794 0.00000 319 8.2390 0.00000 320 8.2570 0.00000 321 8.2573 0.00000 322 8.2911 0.00000 323 8.3388 0.00000 324 8.3549 0.00000 325 8.3632 0.00000 326 8.4435 0.00000 327 8.4792 0.00000 328 8.5155 0.00000 329 8.5495 0.00000 330 8.5506 0.00000 331 8.5593 0.00000 332 8.6180 0.00000 333 8.6619 0.00000 334 8.7037 0.00000 335 8.7051 0.00000 336 8.7509 0.00000 337 8.7617 0.00000 338 8.7729 0.00000 339 8.7947 0.00000 340 8.8792 0.00000 341 8.8937 0.00000 342 8.9205 0.00000 343 8.9345 0.00000 344 8.9442 0.00000 345 8.9828 0.00000 346 9.0050 0.00000 347 9.0840 0.00000 348 9.1116 0.00000 349 9.1447 0.00000 350 9.1894 0.00000 351 9.2066 0.00000 352 9.2500 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0085 2.00000 2 -28.0085 2.00000 3 -27.7152 2.00000 4 -27.7151 2.00000 5 -27.6274 2.00000 6 -27.6274 2.00000 7 -27.6209 2.00000 8 -27.6209 2.00000 9 -23.3389 2.00000 10 -23.3288 2.00000 11 -23.2730 2.00000 12 -23.2699 2.00000 13 -23.0917 2.00000 14 -23.0843 2.00000 15 -23.0324 2.00000 16 -23.0263 2.00000 17 -20.8534 2.00000 18 -20.8505 2.00000 19 -20.4601 2.00000 20 -20.4568 2.00000 21 -19.9190 2.00000 22 -19.9108 2.00000 23 -19.9084 2.00000 24 -19.8412 2.00000 25 -19.8365 2.00000 26 -19.8324 2.00000 27 -19.8319 2.00000 28 -19.8310 2.00000 29 -19.8248 2.00000 30 -19.7774 2.00000 31 -19.7324 2.00000 32 -19.7280 2.00000 33 -19.6832 2.00000 34 -19.6791 2.00000 35 -19.4695 2.00000 36 -19.3834 2.00000 37 -19.3779 2.00000 38 -19.3129 2.00000 39 -19.1892 2.00000 40 -19.1498 2.00000 41 -19.1286 2.00000 42 -19.1109 2.00000 43 -19.0617 2.00000 44 -19.0602 2.00000 45 -19.0450 2.00000 46 -19.0337 2.00000 47 -19.0217 2.00000 48 -19.0208 2.00000 49 -19.0195 2.00000 50 -18.9861 2.00000 51 -18.9721 2.00000 52 -18.9506 2.00000 53 -18.9334 2.00000 54 -18.9001 2.00000 55 -18.8622 2.00000 56 -18.8439 2.00000 57 -18.8275 2.00000 58 -18.8170 2.00000 59 -18.7475 2.00000 60 -18.7451 2.00000 61 -18.6995 2.00000 62 -18.6988 2.00000 63 -13.4666 2.00000 64 -13.4664 2.00000 65 -13.1379 2.00000 66 -13.1371 2.00000 67 -12.9876 2.00000 68 -12.9853 2.00000 69 -12.8549 2.00000 70 -12.8529 2.00000 71 -11.5366 2.00000 72 -11.5355 2.00000 73 -11.5081 2.00000 74 -11.5066 2.00000 75 -11.4853 2.00000 76 -11.4848 2.00000 77 -11.2507 2.00000 78 -11.2479 2.00000 79 -11.2349 2.00000 80 -11.2283 2.00000 81 -11.2258 2.00000 82 -11.2156 2.00000 83 -11.2114 2.00000 84 -11.2043 2.00000 85 -11.1753 2.00000 86 -11.1730 2.00000 87 -11.1418 2.00000 88 -11.1379 2.00000 89 -11.1333 2.00000 90 -11.1314 2.00000 91 -11.1266 2.00000 92 -11.1242 2.00000 93 -11.1071 2.00000 94 -11.1070 2.00000 95 -9.3723 2.00000 96 -9.1882 2.00000 97 -9.1633 2.00000 98 -9.1295 2.00000 99 -8.9751 2.00000 100 -8.9584 2.00000 101 -8.9265 2.00000 102 -8.7822 2.00000 103 -8.7810 2.00000 104 -8.7452 2.00000 105 -8.4084 2.00000 106 -8.3998 2.00000 107 -8.0215 2.00000 108 -8.0166 2.00000 109 -7.9179 2.00000 110 -7.8912 2.00000 111 -7.7409 2.00000 112 -7.7348 2.00000 113 -7.7007 2.00000 114 -7.6363 2.00000 115 -7.6309 2.00000 116 -7.6086 2.00000 117 -7.5942 2.00000 118 -7.5409 2.00000 119 -7.5116 2.00000 120 -7.4789 2.00000 121 -7.4071 2.00000 122 -7.3873 2.00000 123 -7.3639 2.00000 124 -7.2766 2.00000 125 -7.0530 2.00000 126 -7.0060 2.00000 127 -6.8602 2.00000 128 -6.8041 2.00000 129 -6.7240 2.00000 130 -6.7059 2.00000 131 -6.6355 2.00000 132 -6.6181 2.00000 133 -6.5481 2.00000 134 -6.4958 2.00000 135 -6.4697 2.00000 136 -6.4150 2.00000 137 -6.3342 2.00000 138 -6.3230 2.00000 139 -6.3183 2.00000 140 -6.2786 2.00000 141 -6.2747 2.00000 142 -6.1623 2.00000 143 -6.1512 2.00000 144 -6.1387 2.00000 145 -5.9408 2.00000 146 -5.9403 2.00000 147 -5.7758 2.00000 148 -5.7000 2.00000 149 -5.6745 2.00000 150 -5.6336 2.00000 151 -5.5538 2.00000 152 -5.4484 2.00000 153 -5.3043 2.00000 154 -5.3018 2.00000 155 -5.0438 2.00000 156 -4.9827 2.00000 157 -4.9289 2.00000 158 -4.7682 2.00000 159 -4.7575 2.00000 160 -4.6986 2.00000 161 -4.6637 2.00000 162 -4.5294 2.00000 163 -4.4805 2.00000 164 -4.3668 2.00000 165 -4.3111 2.00000 166 -4.2138 2.00000 167 -4.0799 2.00000 168 -3.9605 2.00000 169 -3.9276 2.00000 170 -3.8304 2.00000 171 -3.6344 2.00000 172 -3.6311 2.00000 173 -3.5745 2.00000 174 -3.5147 2.00000 175 -3.4571 2.00000 176 -3.4485 2.00000 177 -3.4407 2.00000 178 -3.4013 2.00000 179 -3.3829 2.00000 180 -3.3612 2.00000 181 -3.2365 2.00000 182 -3.1937 2.00000 183 -3.1915 2.00000 184 -3.1610 2.00000 185 -3.1322 2.00000 186 -3.1168 2.00000 187 -3.0856 2.00000 188 -3.0820 2.00000 189 -3.0749 2.00000 190 -3.0644 2.00000 191 -3.0339 2.00000 192 -2.9986 2.00000 193 -2.9886 2.00000 194 -2.9609 2.00000 195 -2.8913 2.00000 196 -2.8366 2.00000 197 -2.8266 2.00000 198 -2.8149 2.00000 199 -2.8027 2.00000 200 -2.7292 2.00000 201 -2.7287 2.00000 202 -2.7195 2.00000 203 -2.6447 2.00000 204 -2.6267 2.00000 205 -2.6133 2.00000 206 -2.5863 2.00000 207 -2.5807 2.00000 208 -2.5561 2.00000 209 -2.4675 2.00000 210 -2.4546 2.00000 211 -2.4334 2.00000 212 -2.3872 2.00000 213 -2.3132 2.00000 214 -2.3050 2.00000 215 -2.3049 2.00000 216 -2.2720 2.00000 217 -2.2654 2.00000 218 -2.1931 2.00000 219 -2.1812 2.00000 220 -2.1377 2.00000 221 -2.0837 2.00000 222 -2.0182 2.00000 223 -2.0102 2.00000 224 -1.8905 2.00000 225 -1.8840 2.00000 226 -1.8675 2.00000 227 -1.8654 2.00000 228 -1.8181 2.00000 229 -1.7449 2.00000 230 -1.7289 2.00000 231 -1.6628 2.00000 232 -1.6388 2.00000 233 -1.6379 2.00000 234 -1.6138 2.00000 235 -1.5922 2.00000 236 -1.5802 2.00000 237 -1.5537 2.00000 238 -1.4903 2.00000 239 -1.4629 2.00000 240 -1.4491 2.00000 241 -1.3971 2.00000 242 -1.3633 2.00000 243 -1.3134 2.00000 244 -1.3112 2.00000 245 -1.1914 2.00000 246 -1.1862 2.00000 247 -1.1706 2.00000 248 -1.1176 2.00000 249 -1.1154 2.00000 250 -1.0511 2.00000 251 -1.0467 2.00000 252 -1.0360 2.00000 253 -1.0197 2.00000 254 -1.0058 2.00000 255 -1.0009 2.00000 256 -0.9907 2.00000 257 -0.9331 2.00000 258 -0.9126 2.00000 259 -0.9106 2.00000 260 -0.9018 2.00000 261 -0.8793 2.00000 262 -0.8306 2.00000 263 -0.8217 2.00000 264 -0.8054 2.00000 265 -0.7980 2.00000 266 -0.7806 2.00000 267 -0.7629 2.00000 268 -0.7593 2.00000 269 -0.7342 2.00000 270 -0.7300 2.00000 271 -0.7267 2.00000 272 -0.6855 2.00000 273 -0.6697 2.00000 274 -0.6152 2.00000 275 -0.5554 2.00000 276 -0.5477 2.00000 277 -0.5420 2.00000 278 -0.5325 2.00000 279 -0.4855 2.00000 280 -0.4607 2.00000 281 4.8484 0.00000 282 4.9969 0.00000 283 5.6546 0.00000 284 5.8536 0.00000 285 6.0318 0.00000 286 6.0762 0.00000 287 6.4657 0.00000 288 6.5525 0.00000 289 6.6177 0.00000 290 6.8095 0.00000 291 6.8964 0.00000 292 6.9433 0.00000 293 6.9874 0.00000 294 6.9939 0.00000 295 7.2537 0.00000 296 7.2608 0.00000 297 7.2713 0.00000 298 7.4070 0.00000 299 7.4108 0.00000 300 7.4743 0.00000 301 7.4904 0.00000 302 7.5426 0.00000 303 7.6028 0.00000 304 7.6678 0.00000 305 7.6871 0.00000 306 7.7294 0.00000 307 7.7347 0.00000 308 7.8622 0.00000 309 7.8951 0.00000 310 7.9593 0.00000 311 7.9848 0.00000 312 7.9968 0.00000 313 8.0220 0.00000 314 8.0221 0.00000 315 8.0549 0.00000 316 8.1021 0.00000 317 8.1201 0.00000 318 8.1919 0.00000 319 8.2015 0.00000 320 8.2790 0.00000 321 8.3434 0.00000 322 8.3550 0.00000 323 8.3559 0.00000 324 8.4157 0.00000 325 8.4186 0.00000 326 8.4212 0.00000 327 8.4982 0.00000 328 8.5254 0.00000 329 8.5297 0.00000 330 8.6083 0.00000 331 8.6097 0.00000 332 8.6549 0.00000 333 8.6918 0.00000 334 8.7369 0.00000 335 8.7502 0.00000 336 8.7553 0.00000 337 8.7743 0.00000 338 8.8258 0.00000 339 8.8606 0.00000 340 8.8869 0.00000 341 8.9559 0.00000 342 8.9638 0.00000 343 8.9751 0.00000 344 9.0223 0.00000 345 9.0755 0.00000 346 9.0814 0.00000 347 9.0853 0.00000 348 9.1536 0.00000 349 9.1612 0.00000 350 9.2027 0.00000 351 9.2290 0.00000 352 9.2463 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0085 2.00000 2 -28.0085 2.00000 3 -27.7151 2.00000 4 -27.7151 2.00000 5 -27.6274 2.00000 6 -27.6274 2.00000 7 -27.6209 2.00000 8 -27.6209 2.00000 9 -23.3380 2.00000 10 -23.3297 2.00000 11 -23.2740 2.00000 12 -23.2690 2.00000 13 -23.0923 2.00000 14 -23.0837 2.00000 15 -23.0319 2.00000 16 -23.0270 2.00000 17 -20.8536 2.00000 18 -20.8507 2.00000 19 -20.4602 2.00000 20 -20.4570 2.00000 21 -19.9235 2.00000 22 -19.9151 2.00000 23 -19.8945 2.00000 24 -19.8528 2.00000 25 -19.8391 2.00000 26 -19.8335 2.00000 27 -19.8296 2.00000 28 -19.8295 2.00000 29 -19.8173 2.00000 30 -19.7804 2.00000 31 -19.7302 2.00000 32 -19.7300 2.00000 33 -19.6812 2.00000 34 -19.6809 2.00000 35 -19.4695 2.00000 36 -19.3842 2.00000 37 -19.3778 2.00000 38 -19.3120 2.00000 39 -19.1894 2.00000 40 -19.1530 2.00000 41 -19.1303 2.00000 42 -19.1079 2.00000 43 -19.0615 2.00000 44 -19.0565 2.00000 45 -19.0470 2.00000 46 -19.0358 2.00000 47 -19.0216 2.00000 48 -19.0194 2.00000 49 -19.0164 2.00000 50 -18.9911 2.00000 51 -18.9726 2.00000 52 -18.9496 2.00000 53 -18.9333 2.00000 54 -18.8995 2.00000 55 -18.8638 2.00000 56 -18.8430 2.00000 57 -18.8257 2.00000 58 -18.8187 2.00000 59 -18.7474 2.00000 60 -18.7456 2.00000 61 -18.7002 2.00000 62 -18.6983 2.00000 63 -13.4669 2.00000 64 -13.4661 2.00000 65 -13.1379 2.00000 66 -13.1370 2.00000 67 -12.9868 2.00000 68 -12.9860 2.00000 69 -12.8540 2.00000 70 -12.8535 2.00000 71 -11.5365 2.00000 72 -11.5359 2.00000 73 -11.5079 2.00000 74 -11.5069 2.00000 75 -11.4852 2.00000 76 -11.4849 2.00000 77 -11.2493 2.00000 78 -11.2493 2.00000 79 -11.2341 2.00000 80 -11.2335 2.00000 81 -11.2190 2.00000 82 -11.2182 2.00000 83 -11.2089 2.00000 84 -11.2078 2.00000 85 -11.1741 2.00000 86 -11.1740 2.00000 87 -11.1402 2.00000 88 -11.1399 2.00000 89 -11.1321 2.00000 90 -11.1320 2.00000 91 -11.1256 2.00000 92 -11.1256 2.00000 93 -11.1071 2.00000 94 -11.1068 2.00000 95 -9.3751 2.00000 96 -9.1670 2.00000 97 -9.1611 2.00000 98 -9.1397 2.00000 99 -8.9649 2.00000 100 -8.9611 2.00000 101 -8.9497 2.00000 102 -8.7798 2.00000 103 -8.7760 2.00000 104 -8.7476 2.00000 105 -8.4077 2.00000 106 -8.3990 2.00000 107 -8.0206 2.00000 108 -8.0175 2.00000 109 -7.9056 2.00000 110 -7.8975 2.00000 111 -7.7442 2.00000 112 -7.7230 2.00000 113 -7.7126 2.00000 114 -7.6613 2.00000 115 -7.6310 2.00000 116 -7.6089 2.00000 117 -7.5595 2.00000 118 -7.5444 2.00000 119 -7.5004 2.00000 120 -7.4894 2.00000 121 -7.4200 2.00000 122 -7.3966 2.00000 123 -7.3650 2.00000 124 -7.2626 2.00000 125 -7.0564 2.00000 126 -7.0262 2.00000 127 -6.8559 2.00000 128 -6.8059 2.00000 129 -6.7242 2.00000 130 -6.6664 2.00000 131 -6.6306 2.00000 132 -6.6215 2.00000 133 -6.5412 2.00000 134 -6.5282 2.00000 135 -6.4711 2.00000 136 -6.4330 2.00000 137 -6.3227 2.00000 138 -6.3203 2.00000 139 -6.3115 2.00000 140 -6.2884 2.00000 141 -6.2513 2.00000 142 -6.1599 2.00000 143 -6.1564 2.00000 144 -6.1523 2.00000 145 -5.9610 2.00000 146 -5.9238 2.00000 147 -5.7535 2.00000 148 -5.7183 2.00000 149 -5.6730 2.00000 150 -5.6153 2.00000 151 -5.5574 2.00000 152 -5.4496 2.00000 153 -5.3199 2.00000 154 -5.3020 2.00000 155 -5.0192 2.00000 156 -5.0175 2.00000 157 -4.9018 2.00000 158 -4.7918 2.00000 159 -4.7659 2.00000 160 -4.6672 2.00000 161 -4.6529 2.00000 162 -4.5367 2.00000 163 -4.5006 2.00000 164 -4.3666 2.00000 165 -4.3108 2.00000 166 -4.2225 2.00000 167 -4.0722 2.00000 168 -3.9679 2.00000 169 -3.9248 2.00000 170 -3.8442 2.00000 171 -3.6324 2.00000 172 -3.6184 2.00000 173 -3.5944 2.00000 174 -3.4736 2.00000 175 -3.4673 2.00000 176 -3.4520 2.00000 177 -3.4430 2.00000 178 -3.4242 2.00000 179 -3.3684 2.00000 180 -3.3598 2.00000 181 -3.2342 2.00000 182 -3.1985 2.00000 183 -3.1658 2.00000 184 -3.1491 2.00000 185 -3.1459 2.00000 186 -3.1092 2.00000 187 -3.0888 2.00000 188 -3.0744 2.00000 189 -3.0734 2.00000 190 -3.0650 2.00000 191 -3.0587 2.00000 192 -3.0255 2.00000 193 -3.0054 2.00000 194 -2.9162 2.00000 195 -2.8659 2.00000 196 -2.8511 2.00000 197 -2.8292 2.00000 198 -2.8150 2.00000 199 -2.7713 2.00000 200 -2.7436 2.00000 201 -2.7041 2.00000 202 -2.7037 2.00000 203 -2.6950 2.00000 204 -2.6584 2.00000 205 -2.6313 2.00000 206 -2.5907 2.00000 207 -2.5721 2.00000 208 -2.5590 2.00000 209 -2.4360 2.00000 210 -2.4171 2.00000 211 -2.4104 2.00000 212 -2.3852 2.00000 213 -2.3386 2.00000 214 -2.3287 2.00000 215 -2.3013 2.00000 216 -2.2897 2.00000 217 -2.2280 2.00000 218 -2.2172 2.00000 219 -2.1869 2.00000 220 -2.1521 2.00000 221 -2.0505 2.00000 222 -2.0473 2.00000 223 -2.0078 2.00000 224 -1.8943 2.00000 225 -1.8892 2.00000 226 -1.8786 2.00000 227 -1.8621 2.00000 228 -1.8178 2.00000 229 -1.7540 2.00000 230 -1.7104 2.00000 231 -1.6511 2.00000 232 -1.6496 2.00000 233 -1.6261 2.00000 234 -1.6193 2.00000 235 -1.6025 2.00000 236 -1.5835 2.00000 237 -1.5357 2.00000 238 -1.5019 2.00000 239 -1.4673 2.00000 240 -1.4503 2.00000 241 -1.3738 2.00000 242 -1.3733 2.00000 243 -1.3260 2.00000 244 -1.3175 2.00000 245 -1.1994 2.00000 246 -1.1967 2.00000 247 -1.1601 2.00000 248 -1.0921 2.00000 249 -1.0804 2.00000 250 -1.0646 2.00000 251 -1.0407 2.00000 252 -1.0407 2.00000 253 -1.0380 2.00000 254 -1.0201 2.00000 255 -1.0159 2.00000 256 -0.9985 2.00000 257 -0.9268 2.00000 258 -0.9150 2.00000 259 -0.8916 2.00000 260 -0.8775 2.00000 261 -0.8715 2.00000 262 -0.8290 2.00000 263 -0.8216 2.00000 264 -0.8166 2.00000 265 -0.7969 2.00000 266 -0.7909 2.00000 267 -0.7654 2.00000 268 -0.7441 2.00000 269 -0.7397 2.00000 270 -0.7222 2.00000 271 -0.7131 2.00000 272 -0.7063 2.00000 273 -0.6576 2.00000 274 -0.6515 2.00000 275 -0.5865 2.00000 276 -0.5427 2.00000 277 -0.5187 2.00000 278 -0.5141 2.00000 279 -0.4811 2.00000 280 -0.4796 2.00000 281 4.9410 0.00000 282 5.1173 0.00000 283 5.4599 0.00000 284 5.6513 0.00000 285 6.1791 0.00000 286 6.1926 0.00000 287 6.3086 0.00000 288 6.3476 0.00000 289 6.6988 0.00000 290 6.7883 0.00000 291 6.8679 0.00000 292 6.9366 0.00000 293 7.0777 0.00000 294 7.1647 0.00000 295 7.2416 0.00000 296 7.2923 0.00000 297 7.3252 0.00000 298 7.3575 0.00000 299 7.4268 0.00000 300 7.5094 0.00000 301 7.5232 0.00000 302 7.5294 0.00000 303 7.5914 0.00000 304 7.7142 0.00000 305 7.7219 0.00000 306 7.7661 0.00000 307 7.8202 0.00000 308 7.8278 0.00000 309 7.8748 0.00000 310 7.9130 0.00000 311 7.9658 0.00000 312 8.0154 0.00000 313 8.0205 0.00000 314 8.0582 0.00000 315 8.0693 0.00000 316 8.1026 0.00000 317 8.1126 0.00000 318 8.1692 0.00000 319 8.1829 0.00000 320 8.2107 0.00000 321 8.2752 0.00000 322 8.2904 0.00000 323 8.2995 0.00000 324 8.4012 0.00000 325 8.4371 0.00000 326 8.4428 0.00000 327 8.4666 0.00000 328 8.4874 0.00000 329 8.5785 0.00000 330 8.6074 0.00000 331 8.6224 0.00000 332 8.6302 0.00000 333 8.6500 0.00000 334 8.7373 0.00000 335 8.7417 0.00000 336 8.7844 0.00000 337 8.8055 0.00000 338 8.8228 0.00000 339 8.8612 0.00000 340 8.8719 0.00000 341 8.9308 0.00000 342 8.9764 0.00000 343 9.0219 0.00000 344 9.0368 0.00000 345 9.0577 0.00000 346 9.0792 0.00000 347 9.0997 0.00000 348 9.1463 0.00000 349 9.2052 0.00000 350 9.2209 0.00000 351 9.2488 0.00000 352 9.2614 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0085 2.00000 2 -28.0085 2.00000 3 -27.7152 2.00000 4 -27.7151 2.00000 5 -27.6274 2.00000 6 -27.6274 2.00000 7 -27.6209 2.00000 8 -27.6209 2.00000 9 -23.3371 2.00000 10 -23.3307 2.00000 11 -23.2750 2.00000 12 -23.2680 2.00000 13 -23.0929 2.00000 14 -23.0831 2.00000 15 -23.0313 2.00000 16 -23.0276 2.00000 17 -20.8535 2.00000 18 -20.8507 2.00000 19 -20.4602 2.00000 20 -20.4570 2.00000 21 -19.9274 2.00000 22 -19.9133 2.00000 23 -19.8856 2.00000 24 -19.8599 2.00000 25 -19.8444 2.00000 26 -19.8336 2.00000 27 -19.8334 2.00000 28 -19.8199 2.00000 29 -19.8168 2.00000 30 -19.7814 2.00000 31 -19.7304 2.00000 32 -19.7294 2.00000 33 -19.6810 2.00000 34 -19.6807 2.00000 35 -19.4695 2.00000 36 -19.3850 2.00000 37 -19.3785 2.00000 38 -19.3107 2.00000 39 -19.1895 2.00000 40 -19.1557 2.00000 41 -19.1325 2.00000 42 -19.1041 2.00000 43 -19.0621 2.00000 44 -19.0535 2.00000 45 -19.0447 2.00000 46 -19.0361 2.00000 47 -19.0252 2.00000 48 -19.0187 2.00000 49 -19.0157 2.00000 50 -18.9896 2.00000 51 -18.9751 2.00000 52 -18.9498 2.00000 53 -18.9334 2.00000 54 -18.8991 2.00000 55 -18.8649 2.00000 56 -18.8428 2.00000 57 -18.8238 2.00000 58 -18.8200 2.00000 59 -18.7466 2.00000 60 -18.7463 2.00000 61 -18.7008 2.00000 62 -18.6978 2.00000 63 -13.4674 2.00000 64 -13.4657 2.00000 65 -13.1380 2.00000 66 -13.1369 2.00000 67 -12.9867 2.00000 68 -12.9860 2.00000 69 -12.8552 2.00000 70 -12.8523 2.00000 71 -11.5365 2.00000 72 -11.5362 2.00000 73 -11.5091 2.00000 74 -11.5056 2.00000 75 -11.4851 2.00000 76 -11.4851 2.00000 77 -11.2505 2.00000 78 -11.2479 2.00000 79 -11.2344 2.00000 80 -11.2289 2.00000 81 -11.2270 2.00000 82 -11.2154 2.00000 83 -11.2109 2.00000 84 -11.2053 2.00000 85 -11.1749 2.00000 86 -11.1738 2.00000 87 -11.1420 2.00000 88 -11.1376 2.00000 89 -11.1346 2.00000 90 -11.1306 2.00000 91 -11.1272 2.00000 92 -11.1234 2.00000 93 -11.1071 2.00000 94 -11.1067 2.00000 95 -9.3768 2.00000 96 -9.1611 2.00000 97 -9.1538 2.00000 98 -9.1252 2.00000 99 -9.0134 2.00000 100 -8.9687 2.00000 101 -8.9210 2.00000 102 -8.7815 2.00000 103 -8.7695 2.00000 104 -8.7503 2.00000 105 -8.4075 2.00000 106 -8.3989 2.00000 107 -8.0218 2.00000 108 -8.0168 2.00000 109 -7.8927 2.00000 110 -7.8918 2.00000 111 -7.7487 2.00000 112 -7.7225 2.00000 113 -7.6981 2.00000 114 -7.6977 2.00000 115 -7.6457 2.00000 116 -7.5970 2.00000 117 -7.5606 2.00000 118 -7.5196 2.00000 119 -7.5158 2.00000 120 -7.4673 2.00000 121 -7.4354 2.00000 122 -7.4219 2.00000 123 -7.3601 2.00000 124 -7.2648 2.00000 125 -7.0285 2.00000 126 -7.0259 2.00000 127 -6.8594 2.00000 128 -6.7810 2.00000 129 -6.7216 2.00000 130 -6.7204 2.00000 131 -6.6295 2.00000 132 -6.5948 2.00000 133 -6.5561 2.00000 134 -6.5131 2.00000 135 -6.5091 2.00000 136 -6.4225 2.00000 137 -6.3165 2.00000 138 -6.3087 2.00000 139 -6.3036 2.00000 140 -6.2867 2.00000 141 -6.2487 2.00000 142 -6.1956 2.00000 143 -6.1509 2.00000 144 -6.1308 2.00000 145 -5.9812 2.00000 146 -5.8987 2.00000 147 -5.7409 2.00000 148 -5.7397 2.00000 149 -5.6713 2.00000 150 -5.6031 2.00000 151 -5.5577 2.00000 152 -5.4496 2.00000 153 -5.3575 2.00000 154 -5.2693 2.00000 155 -5.0396 2.00000 156 -5.0012 2.00000 157 -4.8780 2.00000 158 -4.8503 2.00000 159 -4.7426 2.00000 160 -4.6601 2.00000 161 -4.6284 2.00000 162 -4.5514 2.00000 163 -4.5063 2.00000 164 -4.3741 2.00000 165 -4.3239 2.00000 166 -4.2153 2.00000 167 -4.0877 2.00000 168 -3.9583 2.00000 169 -3.9174 2.00000 170 -3.8218 2.00000 171 -3.6773 2.00000 172 -3.6361 2.00000 173 -3.5579 2.00000 174 -3.4828 2.00000 175 -3.4708 2.00000 176 -3.4456 2.00000 177 -3.4446 2.00000 178 -3.4212 2.00000 179 -3.3817 2.00000 180 -3.3581 2.00000 181 -3.2111 2.00000 182 -3.1673 2.00000 183 -3.1629 2.00000 184 -3.1580 2.00000 185 -3.1236 2.00000 186 -3.1209 2.00000 187 -3.0859 2.00000 188 -3.0689 2.00000 189 -3.0647 2.00000 190 -3.0607 2.00000 191 -3.0406 2.00000 192 -3.0213 2.00000 193 -2.9962 2.00000 194 -2.9873 2.00000 195 -2.9152 2.00000 196 -2.8326 2.00000 197 -2.8290 2.00000 198 -2.7711 2.00000 199 -2.7669 2.00000 200 -2.7477 2.00000 201 -2.6917 2.00000 202 -2.6841 2.00000 203 -2.6798 2.00000 204 -2.6665 2.00000 205 -2.6579 2.00000 206 -2.5955 2.00000 207 -2.5643 2.00000 208 -2.5568 2.00000 209 -2.4431 2.00000 210 -2.4388 2.00000 211 -2.4337 2.00000 212 -2.3829 2.00000 213 -2.3421 2.00000 214 -2.3401 2.00000 215 -2.3137 2.00000 216 -2.2522 2.00000 217 -2.2223 2.00000 218 -2.2218 2.00000 219 -2.1889 2.00000 220 -2.1412 2.00000 221 -2.0761 2.00000 222 -2.0279 2.00000 223 -2.0090 2.00000 224 -1.9078 2.00000 225 -1.8928 2.00000 226 -1.8876 2.00000 227 -1.8549 2.00000 228 -1.8110 2.00000 229 -1.7538 2.00000 230 -1.6961 2.00000 231 -1.6545 2.00000 232 -1.6335 2.00000 233 -1.6231 2.00000 234 -1.6182 2.00000 235 -1.6181 2.00000 236 -1.5659 2.00000 237 -1.5631 2.00000 238 -1.4891 2.00000 239 -1.4718 2.00000 240 -1.4555 2.00000 241 -1.3893 2.00000 242 -1.3654 2.00000 243 -1.3368 2.00000 244 -1.3245 2.00000 245 -1.2048 2.00000 246 -1.1945 2.00000 247 -1.1154 2.00000 248 -1.1038 2.00000 249 -1.0801 2.00000 250 -1.0712 2.00000 251 -1.0563 2.00000 252 -1.0481 2.00000 253 -1.0381 2.00000 254 -1.0203 2.00000 255 -1.0177 2.00000 256 -0.9854 2.00000 257 -0.9010 2.00000 258 -0.8993 2.00000 259 -0.8979 2.00000 260 -0.8864 2.00000 261 -0.8652 2.00000 262 -0.8251 2.00000 263 -0.8137 2.00000 264 -0.8102 2.00000 265 -0.8030 2.00000 266 -0.7900 2.00000 267 -0.7871 2.00000 268 -0.7723 2.00000 269 -0.7335 2.00000 270 -0.7220 2.00000 271 -0.7082 2.00000 272 -0.6940 2.00000 273 -0.6595 2.00000 274 -0.6459 2.00000 275 -0.5988 2.00000 276 -0.5571 2.00000 277 -0.5309 2.00000 278 -0.5102 2.00000 279 -0.4840 2.00000 280 -0.4539 2.00000 281 4.9929 0.00000 282 5.1528 0.00000 283 5.5785 0.00000 284 5.7015 0.00000 285 5.7603 0.00000 286 6.0204 0.00000 287 6.4181 0.00000 288 6.4800 0.00000 289 6.6172 0.00000 290 6.7208 0.00000 291 6.9736 0.00000 292 7.0539 0.00000 293 7.1197 0.00000 294 7.1469 0.00000 295 7.2061 0.00000 296 7.2400 0.00000 297 7.3423 0.00000 298 7.3621 0.00000 299 7.4368 0.00000 300 7.4707 0.00000 301 7.5780 0.00000 302 7.6481 0.00000 303 7.6776 0.00000 304 7.7289 0.00000 305 7.7312 0.00000 306 7.7933 0.00000 307 7.8545 0.00000 308 7.8679 0.00000 309 7.8891 0.00000 310 7.9183 0.00000 311 7.9567 0.00000 312 7.9734 0.00000 313 8.0324 0.00000 314 8.0391 0.00000 315 8.0465 0.00000 316 8.0571 0.00000 317 8.1062 0.00000 318 8.1634 0.00000 319 8.1685 0.00000 320 8.1994 0.00000 321 8.2367 0.00000 322 8.2539 0.00000 323 8.2923 0.00000 324 8.2972 0.00000 325 8.3965 0.00000 326 8.4807 0.00000 327 8.5337 0.00000 328 8.5540 0.00000 329 8.5982 0.00000 330 8.6081 0.00000 331 8.6160 0.00000 332 8.6648 0.00000 333 8.6799 0.00000 334 8.6881 0.00000 335 8.7083 0.00000 336 8.7095 0.00000 337 8.7271 0.00000 338 8.8154 0.00000 339 8.8181 0.00000 340 8.8358 0.00000 341 8.9540 0.00000 342 9.0282 0.00000 343 9.0553 0.00000 344 9.0886 0.00000 345 9.0940 0.00000 346 9.1190 0.00000 347 9.1525 0.00000 348 9.1574 0.00000 349 9.1598 0.00000 350 9.1726 0.00000 351 9.2110 0.00000 352 9.2297 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.146 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.146 -2.157 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.731 -0.000 -0.000 -16.485 -0.000 -0.000 -0.000 -0.001 -0.000 -16.734 0.001 -0.000 -16.488 0.001 -0.002 -0.003 -0.000 0.001 -16.733 -0.000 0.001 -16.487 -0.000 -0.000 -16.485 -0.000 -0.000 -16.236 -0.000 -0.000 -0.000 -0.001 -0.000 -16.488 0.001 -0.000 -16.239 0.001 -0.002 -0.003 -0.000 0.001 -16.487 -0.000 0.001 -16.238 -0.000 -0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.009 -0.051 0.000 0.010 0.052 0.000 0.000 0.001 -0.001 0.000 -0.006 0.222 0.000 0.071 0.092 0.000 -0.064 -0.063 0.000 0.000 0.001 -0.000 -0.000 0.000 0.000 3.376 0.000 0.000 -1.346 0.000 0.000 0.044 0.010 0.000 0.000 0.000 -0.009 0.071 0.000 3.257 0.006 0.000 -1.262 0.006 0.000 0.000 0.033 -0.006 -0.011 -0.051 0.092 0.000 0.006 3.301 0.000 0.006 -1.291 0.000 0.000 -0.030 -0.019 0.008 0.000 0.000 -1.346 0.000 0.000 1.327 0.000 0.000 -0.034 -0.009 0.000 0.000 0.000 0.010 -0.064 0.000 -1.262 0.006 0.000 1.277 -0.018 0.000 0.000 -0.028 0.010 0.010 0.052 -0.063 0.000 0.006 -1.291 0.000 -0.018 1.291 0.000 0.000 0.023 0.017 -0.003 0.000 0.000 0.044 0.000 0.000 -0.034 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.033 -0.030 0.000 -0.028 0.023 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.006 -0.019 0.000 0.010 0.017 0.000 0.000 0.002 0.003 -0.001 0.000 -0.000 0.000 -0.011 0.008 0.000 0.010 -0.003 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2952402 Edisp (eV): -12.16388 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1143.60168 1143.60168 1143.60168 Ewald -5075.04632 -7873.33010 -7956.43244 -0.00000 0.00000 210.89628 Hartree 5871.50364 3990.40100 4258.77923 -0.00003 -0.00001 200.11738 E(xc) -2507.66996 -2513.04541 -2514.09476 0.00015 0.00001 0.47495 Local -8972.79696 -4518.97587 -4754.28360 0.00190 0.00007 -424.16785 n-local -688.70856 -694.75116 -700.60419 -0.01253 -0.00099 -0.34849 augment 152.03343 165.95822 167.81715 -0.00211 -0.00014 1.62712 Kinetic 10085.83923 10313.59349 10366.47602 0.06205 0.00649 11.12173 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.03702 -13.24310 -14.09028 -0.00000 0.00000 -0.00471 ------------------------------------------------------------------------------------- Total -4.28083 0.20875 -2.83119 0.00000 0.00000 -0.28359 in kB -4.54243 0.22150 -3.00420 0.00000 0.00000 -0.30092 external pressure = -2.44 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1509.91 direct lattice vectors reciprocal lattice vectors 19.512553847 0.000000000 0.094892336 0.051229066 -0.060827765 0.004110909 9.756276923 8.219930517 0.047446168 0.000000000 0.121655530 0.000000000 -0.755127220 0.000000000 9.410195620 -0.000516593 0.000000000 0.106226262 length of vectors 19.512784583 12.757525162 9.440444837 0.079632492 0.121655530 0.106227518 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.139E+03 0.984E-06 0.518E+02 0.138E+03 -.198E-12 -.521E+02 0.125E+01 0.000E+00 0.300E+00 -.789E-02 0.136E-07 -.257E-02 0.139E+03 -.984E-06 -.518E+02 -.138E+03 -.932E-12 0.521E+02 -.125E+01 0.000E+00 -.300E+00 0.789E-02 -.136E-07 0.257E-02 -.146E+03 -.304E-05 0.604E+02 0.145E+03 0.505E-11 -.604E+02 0.104E+01 0.000E+00 -.914E-01 -.119E-01 -.242E-07 0.126E-02 0.146E+03 0.304E-05 -.604E+02 -.145E+03 -.301E-11 0.604E+02 -.104E+01 0.000E+00 0.914E-01 0.119E-01 0.242E-07 -.126E-02 -.346E+02 -.857E+02 -.657E+02 0.341E+02 0.848E+02 0.660E+02 0.464E+00 0.864E+00 -.233E+00 -.563E-02 -.360E-02 0.412E-02 0.346E+02 -.857E+02 0.657E+02 -.341E+02 0.848E+02 -.660E+02 -.464E+00 0.864E+00 0.233E+00 0.563E-02 -.360E-02 -.412E-02 0.346E+02 0.857E+02 0.657E+02 -.341E+02 -.848E+02 -.660E+02 -.464E+00 -.864E+00 0.233E+00 0.563E-02 0.360E-02 -.412E-02 -.346E+02 0.857E+02 -.657E+02 0.341E+02 -.848E+02 0.660E+02 0.464E+00 -.864E+00 -.233E+00 -.563E-02 0.360E-02 0.412E-02 -.292E-13 -.914E-15 -.273E-11 0.338E-11 0.202E-11 -.195E-11 0.672E-24 0.000E+00 0.000E+00 -.103E-12 0.953E-13 -.637E-13 -.911E-14 0.112E-12 0.233E-13 0.414E-12 0.302E-12 -.141E-13 0.000E+00 0.000E+00 0.165E-23 0.421E-12 -.235E-12 -.808E-12 -.628E-13 -.232E-13 -.246E-13 -.263E-12 -.431E-12 -.674E-13 -.985E-24 0.000E+00 0.646E-26 0.797E-13 -.221E-12 0.221E-12 -.785E-12 -.182E-12 0.217E-11 0.119E-11 0.105E-11 0.709E-12 0.181E-23 0.000E+00 -.207E-24 -.212E-13 0.856E-13 0.730E-12 -.114E+00 0.232E+01 -.206E+01 -.595E-01 -.191E+01 0.171E+01 0.201E+00 -.230E+00 0.294E+00 0.262E-03 -.954E-04 -.160E-02 0.114E+00 0.232E+01 0.206E+01 0.595E-01 -.191E+01 -.171E+01 -.201E+00 -.230E+00 -.294E+00 -.262E-03 -.955E-04 0.160E-02 0.114E+00 -.232E+01 0.206E+01 0.595E-01 0.191E+01 -.171E+01 -.201E+00 0.230E+00 -.294E+00 -.262E-03 0.954E-04 0.160E-02 -.114E+00 -.232E+01 -.206E+01 -.595E-01 0.191E+01 0.171E+01 0.201E+00 0.230E+00 0.294E+00 0.262E-03 0.955E-04 -.160E-02 -.488E+02 -.437E+01 -.432E+00 0.475E+02 0.289E+01 -.252E+00 0.129E+01 0.143E+01 0.805E+00 -.461E-02 0.623E-03 -.151E-03 0.488E+02 -.437E+01 0.432E+00 -.475E+02 0.289E+01 0.252E+00 -.129E+01 0.143E+01 -.805E+00 0.461E-02 0.622E-03 0.151E-03 0.488E+02 0.437E+01 0.432E+00 -.475E+02 -.289E+01 0.252E+00 -.129E+01 -.143E+01 -.805E+00 0.461E-02 -.623E-03 0.151E-03 -.488E+02 0.437E+01 -.432E+00 0.475E+02 -.289E+01 -.252E+00 0.129E+01 -.143E+01 0.805E+00 -.461E-02 -.622E-03 -.151E-03 0.544E+02 0.576E+01 0.763E+01 -.566E+02 -.480E+01 -.637E+01 0.191E+01 -.812E+00 -.142E+01 0.719E-02 -.217E-02 0.919E-03 -.544E+02 0.576E+01 -.763E+01 0.566E+02 -.480E+01 0.637E+01 -.191E+01 -.812E+00 0.142E+01 -.719E-02 -.217E-02 -.919E-03 -.544E+02 -.576E+01 -.763E+01 0.566E+02 0.480E+01 0.637E+01 -.191E+01 0.812E+00 0.142E+01 -.719E-02 0.217E-02 -.919E-03 0.544E+02 -.576E+01 0.763E+01 -.566E+02 0.480E+01 -.637E+01 0.191E+01 0.812E+00 -.142E+01 0.719E-02 0.217E-02 0.919E-03 0.945E+01 0.215E-06 -.571E+02 -.972E+01 0.275E-11 0.573E+02 0.227E+00 0.000E+00 -.197E+00 -.418E-02 -.468E-07 -.531E-02 -.945E+01 -.215E-06 0.571E+02 0.972E+01 -.227E-11 -.573E+02 -.227E+00 0.000E+00 0.197E+00 0.418E-02 0.468E-07 0.531E-02 0.546E+01 0.359E-05 0.778E+02 -.543E+01 -.675E-11 -.783E+02 -.900E-01 0.542E-19 0.511E+00 -.444E-02 -.961E-07 0.573E-02 -.546E+01 -.359E-05 -.778E+02 0.543E+01 0.796E-11 0.783E+02 0.900E-01 -.542E-19 -.511E+00 0.444E-02 0.961E-07 -.573E-02 0.925E+01 -.789E+02 0.310E+02 -.932E+01 0.791E+02 -.314E+02 0.152E+00 -.853E-01 0.388E+00 -.414E-02 -.215E-02 -.497E-03 -.925E+01 -.789E+02 -.310E+02 0.932E+01 0.791E+02 0.314E+02 -.152E+00 -.853E-01 -.388E+00 0.414E-02 -.215E-02 0.497E-03 -.925E+01 0.789E+02 -.310E+02 0.932E+01 -.791E+02 0.314E+02 -.152E+00 0.853E-01 -.388E+00 0.414E-02 0.215E-02 0.497E-03 0.925E+01 0.789E+02 0.310E+02 -.932E+01 -.791E+02 -.314E+02 0.152E+00 0.853E-01 0.388E+00 -.414E-02 0.215E-02 -.497E-03 0.145E+02 -.187E+03 0.117E+03 -.249E+02 0.221E+03 -.139E+03 0.105E+02 -.343E+02 0.226E+02 -.651E-02 -.911E-03 0.198E-02 -.145E+02 -.187E+03 -.117E+03 0.249E+02 0.221E+03 0.139E+03 -.105E+02 -.343E+02 -.226E+02 0.651E-02 -.911E-03 -.198E-02 -.145E+02 0.187E+03 -.117E+03 0.249E+02 -.221E+03 0.139E+03 -.105E+02 0.343E+02 -.226E+02 0.651E-02 0.911E-03 -.198E-02 0.145E+02 0.187E+03 0.117E+03 -.249E+02 -.221E+03 -.139E+03 0.105E+02 0.343E+02 0.226E+02 -.651E-02 0.911E-03 0.198E-02 0.999E+01 0.194E+03 0.126E+03 -.192E+02 -.228E+03 -.152E+03 0.915E+01 0.340E+02 0.257E+02 -.493E-02 0.193E-02 -.480E-02 -.999E+01 0.194E+03 -.126E+03 0.192E+02 -.228E+03 0.152E+03 -.915E+01 0.340E+02 -.257E+02 0.493E-02 0.193E-02 0.480E-02 -.999E+01 -.194E+03 -.126E+03 0.192E+02 0.228E+03 0.152E+03 -.915E+01 -.340E+02 -.257E+02 0.493E-02 -.193E-02 0.480E-02 0.999E+01 -.194E+03 0.126E+03 -.192E+02 0.228E+03 -.152E+03 0.915E+01 -.340E+02 0.257E+02 -.493E-02 -.193E-02 -.480E-02 0.311E+02 0.258E+02 -.214E+03 -.429E+02 -.311E+02 0.253E+03 0.120E+02 0.543E+01 -.391E+02 -.429E-02 0.201E-02 0.211E-02 -.311E+02 0.258E+02 0.214E+03 0.429E+02 -.311E+02 -.253E+03 -.120E+02 0.543E+01 0.391E+02 0.429E-02 0.201E-02 -.211E-02 -.311E+02 -.258E+02 0.214E+03 0.429E+02 0.311E+02 -.253E+03 -.120E+02 -.543E+01 0.391E+02 0.429E-02 -.201E-02 -.211E-02 0.311E+02 -.258E+02 -.214E+03 -.429E+02 0.311E+02 0.253E+03 0.120E+02 -.543E+01 -.391E+02 -.429E-02 -.201E-02 0.211E-02 -.214E+01 -.210E+03 0.874E+02 -.605E+01 0.247E+03 -.102E+03 0.828E+01 -.362E+02 0.149E+02 -.443E-02 0.986E-03 -.225E-02 0.214E+01 -.210E+03 -.874E+02 0.605E+01 0.247E+03 0.102E+03 -.828E+01 -.362E+02 -.149E+02 0.443E-02 0.986E-03 0.225E-02 0.214E+01 0.210E+03 -.874E+02 0.605E+01 -.247E+03 0.102E+03 -.828E+01 0.362E+02 -.149E+02 0.443E-02 -.986E-03 0.225E-02 -.214E+01 0.210E+03 0.874E+02 -.605E+01 -.247E+03 -.102E+03 0.828E+01 0.362E+02 0.149E+02 -.443E-02 -.986E-03 -.225E-02 0.106E+02 0.201E+03 0.101E+03 -.204E+02 -.235E+03 -.117E+03 0.991E+01 0.341E+02 0.164E+02 -.546E-02 -.339E-02 0.189E-02 -.106E+02 0.201E+03 -.101E+03 0.204E+02 -.235E+03 0.117E+03 -.991E+01 0.341E+02 -.164E+02 0.546E-02 -.339E-02 -.189E-02 -.106E+02 -.201E+03 -.101E+03 0.204E+02 0.235E+03 0.117E+03 -.991E+01 -.341E+02 -.164E+02 0.546E-02 0.339E-02 -.189E-02 0.106E+02 -.201E+03 0.101E+03 -.204E+02 0.235E+03 -.117E+03 0.991E+01 -.341E+02 0.164E+02 -.546E-02 0.339E-02 0.189E-02 0.203E+02 -.142E+02 -.211E+03 -.315E+02 0.184E+02 0.247E+03 0.113E+02 -.425E+01 -.365E+02 -.453E-02 -.718E-03 -.301E-02 -.203E+02 -.142E+02 0.211E+03 0.315E+02 0.184E+02 -.247E+03 -.113E+02 -.425E+01 0.365E+02 0.453E-02 -.717E-03 0.301E-02 -.203E+02 0.142E+02 0.211E+03 0.315E+02 -.184E+02 -.247E+03 -.113E+02 0.425E+01 0.365E+02 0.453E-02 0.718E-03 0.301E-02 0.203E+02 0.142E+02 -.211E+03 -.315E+02 -.184E+02 0.247E+03 0.113E+02 0.425E+01 -.365E+02 -.453E-02 0.717E-03 -.301E-02 -.244E+03 -.488E+02 -.864E+01 0.284E+03 0.552E+02 0.120E+02 -.399E+02 -.635E+01 -.335E+01 -.804E-02 0.130E-02 0.588E-03 0.244E+03 -.488E+02 0.864E+01 -.284E+03 0.552E+02 -.120E+02 0.399E+02 -.635E+01 0.335E+01 0.804E-02 0.130E-02 -.588E-03 0.244E+03 0.488E+02 0.864E+01 -.284E+03 -.552E+02 -.120E+02 0.399E+02 0.635E+01 0.335E+01 0.804E-02 -.130E-02 -.588E-03 -.244E+03 0.488E+02 -.864E+01 0.284E+03 -.552E+02 0.120E+02 -.399E+02 0.635E+01 -.335E+01 -.804E-02 -.130E-02 0.588E-03 -.274E+03 0.192E+02 0.383E+00 0.320E+03 -.198E+02 0.891E+00 -.464E+02 0.583E+00 -.130E+01 -.671E-02 -.183E-02 -.385E-03 0.274E+03 0.192E+02 -.383E+00 -.320E+03 -.198E+02 -.891E+00 0.464E+02 0.583E+00 0.130E+01 0.671E-02 -.183E-02 0.385E-03 0.274E+03 -.192E+02 -.383E+00 -.320E+03 0.198E+02 -.891E+00 0.464E+02 -.583E+00 0.130E+01 0.671E-02 0.183E-02 0.385E-03 -.274E+03 -.192E+02 0.383E+00 0.320E+03 0.198E+02 0.891E+00 -.464E+02 -.583E+00 -.130E+01 -.671E-02 0.183E-02 -.385E-03 -.107E+02 -.656E-05 -.104E+03 -.244E+01 -.698E-11 0.690E+02 0.131E+02 0.000E+00 0.354E+02 -.186E-02 -.290E-07 -.950E-02 0.107E+02 0.656E-05 0.104E+03 0.244E+01 0.890E-11 -.690E+02 -.131E+02 0.000E+00 -.354E+02 0.186E-02 0.290E-07 0.950E-02 0.208E+02 0.797E-05 -.820E+02 -.222E+02 -.147E-11 0.463E+02 0.152E+01 0.000E+00 0.353E+02 -.381E-02 0.163E-06 0.247E-02 -.208E+02 -.797E-05 0.820E+02 0.222E+02 -.202E-11 -.463E+02 -.152E+01 0.000E+00 -.353E+02 0.381E-02 -.163E-06 -.247E-02 0.268E+02 0.555E+02 0.283E+01 -.312E+02 -.211E+02 -.111E+02 0.461E+01 -.343E+02 0.836E+01 -.333E-02 -.100E-02 0.162E-02 -.268E+02 0.555E+02 -.283E+01 0.312E+02 -.211E+02 0.111E+02 -.461E+01 -.343E+02 -.836E+01 0.333E-02 -.100E-02 -.162E-02 -.268E+02 -.555E+02 -.283E+01 0.312E+02 0.211E+02 0.111E+02 -.461E+01 0.343E+02 -.836E+01 0.333E-02 0.100E-02 -.162E-02 0.268E+02 -.555E+02 0.283E+01 -.312E+02 0.211E+02 -.111E+02 0.461E+01 0.343E+02 0.836E+01 -.333E-02 0.100E-02 0.162E-02 -.105E+02 -.921E+02 0.112E+03 -.681E+01 0.677E+02 -.139E+03 0.174E+02 0.242E+02 0.270E+02 -.405E-02 -.400E-02 0.422E-02 0.105E+02 -.921E+02 -.112E+03 0.681E+01 0.677E+02 0.139E+03 -.174E+02 0.242E+02 -.270E+02 0.405E-02 -.400E-02 -.422E-02 0.105E+02 0.921E+02 -.112E+03 0.681E+01 -.677E+02 0.139E+03 -.174E+02 -.242E+02 -.270E+02 0.405E-02 0.400E-02 -.422E-02 -.105E+02 0.921E+02 0.112E+03 -.681E+01 -.677E+02 -.139E+03 0.174E+02 -.242E+02 0.270E+02 -.405E-02 0.400E-02 0.422E-02 -.273E+02 0.748E+02 0.117E+03 0.211E+02 -.419E+02 -.139E+03 0.594E+01 -.331E+02 0.225E+02 -.102E-02 0.491E-02 0.843E-02 0.273E+02 0.748E+02 -.117E+03 -.211E+02 -.419E+02 0.139E+03 -.594E+01 -.331E+02 -.225E+02 0.102E-02 0.491E-02 -.843E-02 0.273E+02 -.748E+02 -.117E+03 -.211E+02 0.419E+02 0.139E+03 -.594E+01 0.331E+02 -.225E+02 0.102E-02 -.491E-02 -.843E-02 -.273E+02 -.748E+02 0.117E+03 0.211E+02 0.419E+02 -.139E+03 0.594E+01 0.331E+02 0.225E+02 -.102E-02 -.491E-02 0.843E-02 -.185E+02 0.415E+02 -.370E+02 0.399E+02 -.199E+02 0.505E+02 -.213E+02 -.216E+02 -.134E+02 -.578E-02 0.287E-02 -.422E-02 0.185E+02 0.415E+02 0.370E+02 -.399E+02 -.199E+02 -.505E+02 0.213E+02 -.216E+02 0.134E+02 0.578E-02 0.287E-02 0.422E-02 0.185E+02 -.415E+02 0.370E+02 -.399E+02 0.199E+02 -.505E+02 0.213E+02 0.216E+02 0.134E+02 0.578E-02 -.287E-02 0.422E-02 -.185E+02 -.415E+02 -.370E+02 0.399E+02 0.199E+02 0.505E+02 -.213E+02 0.216E+02 -.134E+02 -.578E-02 -.287E-02 -.422E-02 0.763E+01 0.874E-05 -.539E+02 -.350E+02 -.664E-12 0.331E+02 0.272E+02 0.000E+00 0.208E+02 -.245E-02 0.446E-07 0.101E-02 -.763E+01 -.874E-05 0.539E+02 0.350E+02 -.669E-12 -.331E+02 -.272E+02 0.000E+00 -.208E+02 0.245E-02 -.446E-07 -.101E-02 -.746E+02 -.739E-05 -.366E+02 0.823E+02 -.110E-11 0.381E+02 -.775E+01 0.169E-20 -.138E+01 -.128E-02 -.183E-07 -.186E-02 0.746E+02 0.739E-05 0.366E+02 -.823E+02 0.142E-11 -.381E+02 0.775E+01 -.169E-20 0.138E+01 0.128E-02 0.183E-07 0.186E-02 0.335E+02 -.206E-05 -.885E+02 -.376E+02 -.155E-11 0.958E+02 0.419E+01 0.000E+00 -.721E+01 -.873E-04 0.114E-07 -.182E-02 -.335E+02 0.206E-05 0.885E+02 0.376E+02 0.190E-11 -.958E+02 -.419E+01 0.000E+00 0.721E+01 0.873E-04 -.114E-07 0.182E-02 -.452E+02 0.394E-05 -.347E+02 0.514E+02 -.332E-13 0.370E+02 -.606E+01 0.000E+00 -.239E+01 -.193E-02 0.399E-08 -.779E-03 0.452E+02 -.394E-05 0.347E+02 -.514E+02 -.492E-12 -.370E+02 0.606E+01 0.000E+00 0.239E+01 0.193E-02 -.399E-08 0.779E-03 0.555E+02 0.844E-06 -.827E+02 -.614E+02 -.698E-12 0.897E+02 0.555E+01 -.265E-22 -.667E+01 0.213E-03 0.334E-07 -.872E-03 -.555E+02 -.844E-06 0.827E+02 0.614E+02 0.118E-12 -.897E+02 -.555E+01 0.265E-22 0.667E+01 -.213E-03 -.334E-07 0.872E-03 -.390E+02 0.309E+02 -.458E+02 0.438E+02 -.331E+02 0.507E+02 -.475E+01 0.223E+01 -.487E+01 0.281E-03 -.112E-03 0.735E-03 0.390E+02 0.309E+02 0.458E+02 -.438E+02 -.331E+02 -.507E+02 0.475E+01 0.223E+01 0.487E+01 -.281E-03 -.112E-03 -.735E-03 0.390E+02 -.309E+02 0.458E+02 -.438E+02 0.331E+02 -.507E+02 0.475E+01 -.223E+01 0.487E+01 -.281E-03 0.112E-03 -.735E-03 -.390E+02 -.309E+02 -.458E+02 0.438E+02 0.331E+02 0.507E+02 -.475E+01 -.223E+01 -.487E+01 0.281E-03 0.112E-03 0.735E-03 0.438E+02 0.679E+02 0.214E+02 -.486E+02 -.744E+02 -.235E+02 0.459E+01 0.632E+01 0.203E+01 -.569E-03 0.205E-03 0.537E-03 -.438E+02 0.679E+02 -.214E+02 0.486E+02 -.744E+02 0.235E+02 -.459E+01 0.632E+01 -.203E+01 0.569E-03 0.205E-03 -.537E-03 -.438E+02 -.679E+02 -.214E+02 0.486E+02 0.744E+02 0.235E+02 -.459E+01 -.632E+01 -.203E+01 0.569E-03 -.205E-03 -.537E-03 0.438E+02 -.679E+02 0.214E+02 -.486E+02 0.744E+02 -.235E+02 0.459E+01 -.632E+01 0.203E+01 -.569E-03 -.205E-03 0.537E-03 -.694E+02 -.313E+02 0.172E+02 0.766E+02 0.325E+02 -.178E+02 -.733E+01 -.129E+01 0.652E+00 -.885E-03 -.804E-03 0.167E-03 0.694E+02 -.313E+02 -.172E+02 -.766E+02 0.325E+02 0.178E+02 0.733E+01 -.129E+01 -.652E+00 0.885E-03 -.804E-03 -.167E-03 0.694E+02 0.313E+02 -.172E+02 -.766E+02 -.325E+02 0.178E+02 0.733E+01 0.129E+01 -.652E+00 0.885E-03 0.804E-03 -.167E-03 -.694E+02 0.313E+02 0.172E+02 0.766E+02 -.325E+02 -.178E+02 -.733E+01 0.129E+01 0.652E+00 -.885E-03 0.804E-03 0.167E-03 0.224E+02 -.554E+02 -.215E+02 -.260E+02 0.609E+02 0.272E+02 0.355E+01 -.534E+01 -.533E+01 0.197E-03 -.696E-03 0.138E-03 -.224E+02 -.554E+02 0.215E+02 0.260E+02 0.609E+02 -.272E+02 -.355E+01 -.534E+01 0.533E+01 -.197E-03 -.696E-03 -.138E-03 -.224E+02 0.554E+02 0.215E+02 0.260E+02 -.609E+02 -.272E+02 -.355E+01 0.534E+01 0.533E+01 -.197E-03 0.696E-03 -.138E-03 0.224E+02 0.554E+02 -.215E+02 -.260E+02 -.609E+02 0.272E+02 0.355E+01 0.534E+01 -.533E+01 0.197E-03 0.696E-03 0.138E-03 -.663E+02 0.504E+02 0.197E+02 0.731E+02 -.547E+02 -.202E+02 -.679E+01 0.425E+01 0.557E+00 -.597E-03 0.511E-03 0.133E-02 0.663E+02 0.504E+02 -.197E+02 -.731E+02 -.547E+02 0.202E+02 0.679E+01 0.425E+01 -.557E+00 0.597E-03 0.511E-03 -.133E-02 0.663E+02 -.504E+02 -.197E+02 -.731E+02 0.547E+02 0.202E+02 0.679E+01 -.425E+01 -.557E+00 0.597E-03 -.511E-03 -.133E-02 -.663E+02 -.504E+02 0.197E+02 0.731E+02 0.547E+02 -.202E+02 -.679E+01 -.425E+01 0.557E+00 -.597E-03 -.511E-03 0.133E-02 0.433E+02 0.485E+02 -.110E+02 -.486E+02 -.527E+02 0.153E+02 0.544E+01 0.425E+01 -.424E+01 -.127E-03 0.226E-03 0.199E-02 -.433E+02 0.485E+02 0.110E+02 0.486E+02 -.527E+02 -.153E+02 -.544E+01 0.425E+01 0.424E+01 0.127E-03 0.226E-03 -.199E-02 -.433E+02 -.485E+02 0.110E+02 0.486E+02 0.527E+02 -.153E+02 -.544E+01 -.425E+01 0.424E+01 0.127E-03 -.226E-03 -.199E-02 0.433E+02 -.485E+02 -.110E+02 -.486E+02 0.527E+02 0.153E+02 0.544E+01 -.425E+01 -.424E+01 -.127E-03 -.226E-03 0.199E-02 -.282E+01 0.826E+02 -.226E+01 0.352E+01 -.903E+02 0.152E+01 -.714E+00 0.773E+01 0.764E+00 -.626E-03 0.828E-04 -.730E-03 0.282E+01 0.826E+02 0.226E+01 -.352E+01 -.903E+02 -.152E+01 0.714E+00 0.773E+01 -.764E+00 0.626E-03 0.829E-04 0.730E-03 0.282E+01 -.826E+02 0.226E+01 -.352E+01 0.903E+02 -.152E+01 0.714E+00 -.773E+01 -.764E+00 0.626E-03 -.828E-04 0.730E-03 -.282E+01 -.826E+02 -.226E+01 0.352E+01 0.903E+02 0.152E+01 -.714E+00 -.773E+01 0.764E+00 -.626E-03 -.829E-04 -.730E-03 0.445E+02 -.123E+02 0.195E+02 -.513E+02 0.142E+02 -.232E+02 0.674E+01 -.202E+01 0.368E+01 -.164E-02 0.396E-03 -.121E-02 -.445E+02 -.123E+02 -.195E+02 0.513E+02 0.142E+02 0.232E+02 -.674E+01 -.202E+01 -.368E+01 0.164E-02 0.396E-03 0.121E-02 -.445E+02 0.123E+02 -.195E+02 0.513E+02 -.142E+02 0.232E+02 -.674E+01 0.202E+01 -.368E+01 0.164E-02 -.396E-03 0.121E-02 0.445E+02 0.123E+02 0.195E+02 -.513E+02 -.142E+02 -.232E+02 0.674E+01 0.202E+01 0.368E+01 -.164E-02 -.396E-03 -.121E-02 -.613E+02 0.351E-05 0.198E+02 0.685E+02 -.444E-12 -.226E+02 -.703E+01 0.000E+00 0.288E+01 -.143E-03 0.510E-08 0.170E-03 0.613E+02 -.351E-05 -.198E+02 -.685E+02 0.273E-12 0.226E+02 0.703E+01 0.000E+00 -.288E+01 0.143E-03 -.510E-08 -.170E-03 0.707E+01 0.877E-06 -.806E+02 -.704E+01 0.365E-12 0.891E+02 0.149E+00 0.000E+00 -.823E+01 -.404E-03 -.146E-07 0.569E-03 -.707E+01 -.877E-06 0.806E+02 0.704E+01 0.172E-12 -.891E+02 -.149E+00 0.000E+00 0.823E+01 0.404E-03 0.146E-07 -.569E-03 ----------------------------------------------------------------------------------------------- -.799E-10 -.102E-09 -.889E-10 0.106E-11 0.195E-12 0.568E-13 -.133E-13 0.124E-13 0.000E+00 0.294E-11 -.961E-11 -.177E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.23779 0.00000 4.02253 -0.001515 0.000000 0.033569 5.51964 0.00000 5.48255 0.001515 0.000000 -0.033569 3.08305 0.00000 8.84544 0.014575 0.000000 -0.034298 15.67437 0.00000 0.65964 -0.014575 0.000000 0.034298 22.67515 5.04370 8.04802 -0.048835 0.012186 0.071102 15.59483 5.04370 1.55196 0.048835 0.012186 -0.071102 5.83855 3.17623 1.50451 0.048835 -0.012186 -0.071102 12.91888 3.17623 8.00058 -0.048835 -0.012186 0.071102 9.37871 0.00000 4.75254 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.50057 4.10997 4.72882 0.000000 0.000000 0.000000 14.25685 4.10997 4.77627 0.000000 0.000000 0.000000 19.31313 4.07983 2.42310 0.030744 0.199868 -0.066727 18.95685 4.07983 7.17688 -0.030744 0.199868 0.066727 9.20058 4.14010 7.12943 -0.030744 -0.199868 0.066727 9.55685 4.14010 2.37566 0.030744 -0.199868 -0.066727 21.02197 5.46534 4.96929 0.003379 -0.044606 0.110472 17.24801 5.46534 4.63069 -0.003379 -0.044606 -0.110472 7.49174 2.75459 4.58324 -0.003379 0.044606 -0.110472 11.26569 2.75459 4.92185 0.003379 0.044606 0.110472 16.82281 2.73339 9.35823 -0.201280 0.141830 -0.167432 21.44717 2.73339 0.24176 0.201280 0.141830 0.167432 11.69090 5.48654 0.19431 0.201280 -0.141830 0.167432 7.06653 5.48654 9.31078 -0.201280 -0.141830 -0.167432 3.90575 0.00000 2.60987 -0.044275 0.000000 0.038287 14.85168 0.00000 6.89522 0.044275 0.000000 -0.038287 2.18343 0.00000 5.82225 -0.074713 0.000000 -0.026954 16.57400 0.00000 3.68283 0.074713 0.000000 0.026954 22.87205 6.43027 1.40547 0.050455 0.012542 0.013819 15.39793 6.43027 8.19451 -0.050455 0.012542 -0.013819 5.64166 1.78967 8.14706 -0.050455 -0.012542 -0.013819 13.11577 1.78967 1.35802 0.050455 -0.012542 0.013819 20.23554 3.80261 8.73835 -0.022499 -0.038635 0.037822 18.03444 3.80261 0.86163 0.022499 -0.038635 -0.037822 8.27817 4.41732 0.81418 0.022499 0.038635 -0.037822 10.47926 4.41732 8.69091 -0.022499 0.038635 0.037822 20.61316 4.43350 4.00790 -0.053962 -0.010269 -0.074970 17.65682 4.43350 5.59208 0.053962 -0.010269 0.074970 7.90054 3.78643 5.54463 0.053962 0.010269 0.074970 10.85688 3.78643 3.96046 -0.053962 0.010269 -0.074970 20.47088 5.17048 6.31805 0.098548 0.118540 -0.079478 17.79910 5.17048 3.28193 -0.098548 0.118540 0.079478 8.04282 3.04945 3.23449 -0.098548 -0.118540 0.079478 10.71461 3.04945 6.27060 0.098548 -0.118540 -0.079478 20.58477 6.81937 4.53282 0.025711 0.076602 -0.102313 17.68521 6.81937 5.06716 -0.025711 0.076602 0.102313 7.92894 1.40056 5.01971 -0.025711 -0.076602 0.102313 10.82849 1.40056 4.48538 0.025711 -0.076602 -0.102313 20.18758 1.41026 9.17772 -0.022938 -0.148413 -0.042513 18.08240 1.41026 0.42226 0.022938 -0.148413 0.042513 8.32612 6.80967 0.37482 0.022938 0.148413 0.042513 10.43130 6.80967 9.13027 -0.022938 0.148413 -0.042513 20.90739 2.99725 1.62414 0.060550 -0.059592 -0.106692 17.36259 2.99725 7.97584 -0.060550 -0.059592 0.106692 7.60632 5.22268 7.92839 -0.060550 0.059592 0.106692 11.15111 5.22268 1.57669 0.060550 0.059592 -0.106692 22.51513 5.50851 5.06659 -0.033868 0.014381 0.056929 15.75485 5.50851 4.53339 0.033868 0.014381 -0.056929 5.99857 2.71143 4.48595 0.033868 -0.014381 -0.056929 12.75886 2.71143 5.01914 -0.033868 -0.014381 0.056929 3.41224 2.70854 0.18471 -0.242017 -0.058728 -0.004362 15.34518 2.70854 9.32038 0.242017 -0.058728 0.004362 25.10146 5.51140 9.36782 0.242017 0.058728 0.004362 13.16852 5.51140 0.23216 -0.242017 0.058728 -0.004362 0.64966 0.00000 2.08899 -0.037503 0.000000 0.131768 18.10777 0.00000 7.41610 0.037503 0.000000 -0.131768 9.70556 0.00000 6.88139 0.123482 0.000000 -0.480565 9.05187 0.00000 2.62370 -0.123482 0.000000 0.480565 3.64098 2.84038 6.17278 0.137551 0.184801 0.045389 15.11645 2.84038 3.33231 -0.137551 0.184801 -0.045389 24.87273 5.37955 3.37975 -0.137551 -0.184801 -0.045389 13.39725 5.37955 6.22023 0.137551 -0.184801 0.045389 19.89954 5.82931 1.52272 0.079101 -0.155853 -0.085976 18.37044 5.82931 8.07726 -0.079101 -0.155853 0.085976 8.61417 2.39062 8.02981 -0.079101 0.155853 0.085976 10.14326 2.39062 1.47528 0.079101 0.155853 -0.085976 19.44842 2.30821 6.27077 -0.176264 -0.161428 0.075847 18.82156 2.30821 3.32921 0.176264 -0.161428 -0.075847 9.06529 5.91173 3.28177 0.176264 0.161428 -0.075847 9.69214 5.91173 6.22332 -0.176264 0.161428 0.075847 3.57485 3.07094 3.21489 0.039257 -0.018899 0.107544 15.18258 3.07094 6.29020 -0.039257 -0.018899 -0.107544 24.93885 5.14899 6.33764 -0.039257 0.018899 -0.107544 13.33113 5.14899 3.26234 0.039257 0.018899 0.107544 11.99090 0.00000 7.96571 -0.071479 0.000000 -0.072938 6.76653 0.00000 1.53937 0.071479 0.000000 0.072938 1.62008 0.00000 2.28728 -0.010978 0.000000 0.016315 17.13735 0.00000 7.21781 0.010978 0.000000 -0.016315 0.17504 0.00000 2.94161 0.128419 0.000000 0.060606 18.58239 0.00000 6.56348 -0.128419 0.000000 -0.060606 10.64219 0.00000 7.28342 0.048473 0.000000 -0.083620 8.11524 0.00000 2.22166 -0.048473 0.000000 0.083620 9.09857 0.00000 7.62838 -0.386714 0.000000 0.374080 9.65886 0.00000 1.87671 0.386714 0.000000 -0.374080 4.30148 2.50457 6.85082 0.012318 0.015192 0.005373 14.45595 2.50457 2.65427 -0.012318 0.015192 -0.005373 24.21223 5.71536 2.70172 -0.012318 -0.015192 -0.005373 14.05776 5.71536 6.89826 0.012318 -0.015192 0.005373 3.09634 2.06095 5.93480 -0.136230 -0.160973 -0.078336 15.66109 2.06095 3.57029 0.136230 -0.160973 0.078336 25.41736 6.15898 3.61773 0.136230 0.160973 0.078336 12.85262 6.15898 5.98225 -0.136230 0.160973 -0.078336 20.87564 6.02093 1.46202 -0.111929 -0.064663 0.085941 17.39434 6.02093 8.13796 0.111929 -0.064663 -0.085941 7.63806 2.19900 8.09051 0.111929 0.064663 -0.085941 11.11937 2.19900 1.41457 -0.111929 0.064663 0.085941 19.51284 6.46654 2.14694 -0.013183 0.244906 0.321852 18.75714 6.46654 7.45304 0.013183 0.244906 -0.321852 9.00086 1.75339 7.40559 0.013183 -0.244906 -0.321852 9.75657 1.75339 2.09950 -0.013183 -0.244906 0.321852 20.27248 1.77506 6.22265 -0.016093 0.035617 0.042970 17.99750 1.77506 3.37733 0.016093 0.035617 -0.042970 8.24122 6.44487 3.32989 0.016093 -0.035617 -0.042970 10.51620 6.44487 6.17520 -0.016093 -0.035617 0.042970 18.80959 1.76954 6.78581 0.131754 -0.057743 0.073529 19.46039 1.76954 2.81417 -0.131754 -0.057743 -0.073529 9.70411 6.45039 2.76672 -0.131754 0.057743 -0.073529 9.05331 6.45039 6.73836 0.131754 0.057743 0.073529 3.65572 2.09127 3.11198 0.011928 0.040675 0.021803 15.10171 2.09127 6.39311 -0.011928 0.040675 -0.021803 24.85799 6.12867 6.44056 -0.011928 -0.040675 -0.021803 13.41199 6.12867 3.15942 0.011928 -0.040675 0.021803 22.24662 3.30646 2.84754 -0.037652 -0.034803 -0.041447 16.02336 3.30646 6.75244 0.037652 -0.034803 0.041447 6.26708 4.91347 6.70500 0.037652 0.034803 0.041447 12.49035 4.91347 2.80009 -0.037652 0.034803 -0.041447 12.91793 0.00000 7.61661 0.121041 0.000000 0.053679 5.83950 0.00000 1.88848 -0.121041 0.000000 -0.053679 11.99912 0.00000 8.94402 0.178971 0.000000 0.152506 6.75831 0.00000 0.56107 -0.178971 0.000000 -0.152506 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.6976456799 eV energy without entropy= -687.6976456799 energy(sigma->0) = -687.69764568 d Force = 0.2704660E-01[-0.648E-02, 0.606E-01] d Energy = 0.3718566E-01-0.101E-01 d Force = 0.1116556E+02[ 0.111E+02, 0.112E+02] d Ewald = 0.1993545E+02-0.877E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1822513E-01 (-0.1366682E+00) number of electron 560.0000035 magnetization augmentation part 35.1451155 magnetization free energy = -0.675551989895E+03 energy without entropy= -0.675551989895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1153998E-02 (-0.3674353E-02) number of electron 560.0000035 magnetization augmentation part 35.1748311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1031 1.1031 free energy = -0.675550835896E+03 energy without entropy= -0.675550835896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.7448518E-03 (-0.2569895E-03) number of electron 560.0000035 magnetization augmentation part 35.1825224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2719 1.2719 1.2719 free energy = -0.675550091045E+03 energy without entropy= -0.675550091045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1300974E-03 (-0.5259385E-04) number of electron 560.0000035 magnetization augmentation part 35.1756998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 2.0683 1.0036 1.0036 free energy = -0.675549960947E+03 energy without entropy= -0.675549960947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.3988491E-05 (-0.9085138E-05) number of electron 560.0000035 magnetization augmentation part 35.1756998 magnetization free energy = -0.675549956959E+03 energy without entropy= -0.675549956959E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2750 2 -35.2750 3 -34.9665 4 -34.9665 5 -34.8833 6 -34.8833 7 -34.8833 8 -34.8833 9 -39.1805 10 -39.3378 11 -38.9537 12 -38.9537 13 -38.7067 14 -38.7067 15 -38.7067 16 -38.7067 17 -94.8864 18 -94.8864 19 -94.8864 20 -94.8864 21 -94.6859 22 -94.6859 23 -94.6859 24 -94.6859 25 -93.8333 26 -93.8333 27 -93.5870 28 -93.5870 29 -93.2403 30 -93.2403 31 -93.2403 32 -93.2403 33 -74.2318 34 -74.2318 35 -74.2318 36 -74.2318 37 -74.3606 38 -74.3606 39 -74.3606 40 -74.3606 41 -74.4095 42 -74.4095 43 -74.4095 44 -74.4095 45 -74.4986 46 -74.4986 47 -74.4986 48 -74.4986 49 -74.3856 50 -74.3856 51 -74.3856 52 -74.3856 53 -74.3820 54 -74.3820 55 -74.3820 56 -74.3820 57 -74.4677 58 -74.4677 59 -74.4677 60 -74.4677 61 -73.9975 62 -73.9975 63 -73.9975 64 -73.9975 65 -76.1455 66 -76.1455 67 -75.5131 68 -75.5131 69 -75.1877 70 -75.1877 71 -75.1877 72 -75.1877 73 -74.6458 74 -74.6458 75 -74.6458 76 -74.6458 77 -75.0892 78 -75.0892 79 -75.0892 80 -75.0892 81 -75.0603 82 -75.0603 83 -75.0603 84 -75.0603 85 -75.3433 86 -75.3433 87 -39.3053 88 -39.3053 89 -40.1020 90 -40.1020 91 -38.1716 92 -38.1716 93 -39.8537 94 -39.8537 95 -38.3054 96 -38.3054 97 -38.3054 98 -38.3054 99 -38.8617 100 -38.8616 101 -38.8617 102 -38.8616 103 -37.9382 104 -37.9383 105 -37.9382 106 -37.9383 107 -38.6540 108 -38.6540 109 -38.6540 110 -38.6540 111 -38.7229 112 -38.7228 113 -38.7229 114 -38.7228 115 -38.9459 116 -38.9458 117 -38.9459 118 -38.9458 119 -38.5923 120 -38.5923 121 -38.5923 122 -38.5923 123 -38.3077 124 -38.3078 125 -38.3077 126 -38.3078 127 -38.7780 128 -38.7780 129 -38.9538 130 -38.9538 E-fermi : -0.1901 XC(G=0): -8.5972 alpha+bet : -7.8099 Fermi energy: -0.1901398525 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9988 2.00000 2 -27.9988 2.00000 3 -27.7070 2.00000 4 -27.7069 2.00000 5 -27.6203 2.00000 6 -27.6202 2.00000 7 -27.6138 2.00000 8 -27.6137 2.00000 9 -23.3422 2.00000 10 -23.3322 2.00000 11 -23.2759 2.00000 12 -23.2729 2.00000 13 -23.0916 2.00000 14 -23.0843 2.00000 15 -23.0327 2.00000 16 -23.0267 2.00000 17 -20.8364 2.00000 18 -20.8254 2.00000 19 -20.4536 2.00000 20 -20.4409 2.00000 21 -19.9082 2.00000 22 -19.9028 2.00000 23 -19.8851 2.00000 24 -19.8413 2.00000 25 -19.8304 2.00000 26 -19.8269 2.00000 27 -19.8196 2.00000 28 -19.8174 2.00000 29 -19.8167 2.00000 30 -19.7845 2.00000 31 -19.7239 2.00000 32 -19.7183 2.00000 33 -19.6788 2.00000 34 -19.6710 2.00000 35 -19.4516 2.00000 36 -19.4221 2.00000 37 -19.3696 2.00000 38 -19.3350 2.00000 39 -19.1912 2.00000 40 -19.1484 2.00000 41 -19.1257 2.00000 42 -19.1120 2.00000 43 -19.0678 2.00000 44 -19.0642 2.00000 45 -19.0469 2.00000 46 -19.0440 2.00000 47 -19.0283 2.00000 48 -19.0181 2.00000 49 -18.9983 2.00000 50 -18.9849 2.00000 51 -18.9617 2.00000 52 -18.9419 2.00000 53 -18.9277 2.00000 54 -18.8964 2.00000 55 -18.8627 2.00000 56 -18.8382 2.00000 57 -18.8249 2.00000 58 -18.8193 2.00000 59 -18.7574 2.00000 60 -18.7536 2.00000 61 -18.7081 2.00000 62 -18.7066 2.00000 63 -13.4540 2.00000 64 -13.4532 2.00000 65 -13.1372 2.00000 66 -13.1372 2.00000 67 -12.9840 2.00000 68 -12.9816 2.00000 69 -12.8515 2.00000 70 -12.8513 2.00000 71 -11.5261 2.00000 72 -11.5259 2.00000 73 -11.4990 2.00000 74 -11.4964 2.00000 75 -11.4723 2.00000 76 -11.4722 2.00000 77 -11.2439 2.00000 78 -11.2413 2.00000 79 -11.2273 2.00000 80 -11.2211 2.00000 81 -11.2180 2.00000 82 -11.2085 2.00000 83 -11.2038 2.00000 84 -11.1960 2.00000 85 -11.1682 2.00000 86 -11.1659 2.00000 87 -11.1345 2.00000 88 -11.1306 2.00000 89 -11.1250 2.00000 90 -11.1246 2.00000 91 -11.1217 2.00000 92 -11.1182 2.00000 93 -11.1016 2.00000 94 -11.1011 2.00000 95 -9.4586 2.00000 96 -9.2722 2.00000 97 -9.2262 2.00000 98 -9.0680 2.00000 99 -9.0545 2.00000 100 -8.8653 2.00000 101 -8.7728 2.00000 102 -8.7658 2.00000 103 -8.6942 2.00000 104 -8.6632 2.00000 105 -8.4091 2.00000 106 -8.3805 2.00000 107 -8.0118 2.00000 108 -8.0026 2.00000 109 -7.9396 2.00000 110 -7.8489 2.00000 111 -7.7346 2.00000 112 -7.7319 2.00000 113 -7.7204 2.00000 114 -7.6233 2.00000 115 -7.6091 2.00000 116 -7.5964 2.00000 117 -7.5835 2.00000 118 -7.5668 2.00000 119 -7.5480 2.00000 120 -7.4601 2.00000 121 -7.4190 2.00000 122 -7.3688 2.00000 123 -7.3452 2.00000 124 -7.2939 2.00000 125 -7.0392 2.00000 126 -6.9442 2.00000 127 -6.8989 2.00000 128 -6.8832 2.00000 129 -6.7361 2.00000 130 -6.7094 2.00000 131 -6.6194 2.00000 132 -6.6054 2.00000 133 -6.5687 2.00000 134 -6.5565 2.00000 135 -6.5499 2.00000 136 -6.4195 2.00000 137 -6.3584 2.00000 138 -6.3476 2.00000 139 -6.2585 2.00000 140 -6.2130 2.00000 141 -6.1865 2.00000 142 -6.1821 2.00000 143 -6.1123 2.00000 144 -6.1074 2.00000 145 -5.9529 2.00000 146 -5.9332 2.00000 147 -5.7695 2.00000 148 -5.7042 2.00000 149 -5.6482 2.00000 150 -5.6321 2.00000 151 -5.5204 2.00000 152 -5.4450 2.00000 153 -5.3509 2.00000 154 -5.3288 2.00000 155 -5.0133 2.00000 156 -4.9622 2.00000 157 -4.9522 2.00000 158 -4.7456 2.00000 159 -4.7374 2.00000 160 -4.6665 2.00000 161 -4.6588 2.00000 162 -4.5152 2.00000 163 -4.4919 2.00000 164 -4.3514 2.00000 165 -4.3409 2.00000 166 -4.1955 2.00000 167 -4.0872 2.00000 168 -3.9884 2.00000 169 -3.9255 2.00000 170 -3.7814 2.00000 171 -3.6432 2.00000 172 -3.6387 2.00000 173 -3.5255 2.00000 174 -3.5150 2.00000 175 -3.5100 2.00000 176 -3.4383 2.00000 177 -3.4337 2.00000 178 -3.3838 2.00000 179 -3.3498 2.00000 180 -3.3222 2.00000 181 -3.2643 2.00000 182 -3.2520 2.00000 183 -3.2300 2.00000 184 -3.2218 2.00000 185 -3.1706 2.00000 186 -3.1416 2.00000 187 -3.1247 2.00000 188 -3.1025 2.00000 189 -3.0982 2.00000 190 -3.0182 2.00000 191 -2.9694 2.00000 192 -2.9685 2.00000 193 -2.9680 2.00000 194 -2.9615 2.00000 195 -2.8882 2.00000 196 -2.8631 2.00000 197 -2.8359 2.00000 198 -2.8298 2.00000 199 -2.8169 2.00000 200 -2.7596 2.00000 201 -2.7456 2.00000 202 -2.6344 2.00000 203 -2.6330 2.00000 204 -2.6103 2.00000 205 -2.5646 2.00000 206 -2.5466 2.00000 207 -2.5375 2.00000 208 -2.4914 2.00000 209 -2.4716 2.00000 210 -2.4251 2.00000 211 -2.4064 2.00000 212 -2.3736 2.00000 213 -2.3573 2.00000 214 -2.3399 2.00000 215 -2.3237 2.00000 216 -2.2979 2.00000 217 -2.2968 2.00000 218 -2.1920 2.00000 219 -2.1915 2.00000 220 -2.1659 2.00000 221 -2.1157 2.00000 222 -2.0999 2.00000 223 -2.0734 2.00000 224 -1.9227 2.00000 225 -1.8613 2.00000 226 -1.8547 2.00000 227 -1.8483 2.00000 228 -1.8003 2.00000 229 -1.7293 2.00000 230 -1.6989 2.00000 231 -1.6479 2.00000 232 -1.6460 2.00000 233 -1.6302 2.00000 234 -1.5608 2.00000 235 -1.5580 2.00000 236 -1.5143 2.00000 237 -1.4888 2.00000 238 -1.4749 2.00000 239 -1.4535 2.00000 240 -1.4126 2.00000 241 -1.3952 2.00000 242 -1.3685 2.00000 243 -1.3169 2.00000 244 -1.3094 2.00000 245 -1.2278 2.00000 246 -1.1730 2.00000 247 -1.1643 2.00000 248 -1.1596 2.00000 249 -1.0781 2.00000 250 -1.0676 2.00000 251 -1.0351 2.00000 252 -1.0273 2.00000 253 -1.0243 2.00000 254 -0.9835 2.00000 255 -0.9667 2.00000 256 -0.9361 2.00000 257 -0.9327 2.00000 258 -0.9321 2.00000 259 -0.8938 2.00000 260 -0.8868 2.00000 261 -0.8686 2.00000 262 -0.8637 2.00000 263 -0.8408 2.00000 264 -0.8148 2.00000 265 -0.8083 2.00000 266 -0.7511 2.00000 267 -0.7467 2.00000 268 -0.7218 2.00000 269 -0.7196 2.00000 270 -0.7012 2.00000 271 -0.6977 2.00000 272 -0.6773 2.00000 273 -0.6523 2.00000 274 -0.6500 2.00000 275 -0.5614 2.00000 276 -0.5494 2.00000 277 -0.5358 2.00000 278 -0.5286 2.00000 279 -0.4951 2.00000 280 -0.4629 2.00000 281 4.3781 0.00000 282 5.1837 0.00000 283 5.6817 0.00000 284 5.9727 0.00000 285 6.0495 0.00000 286 6.4363 0.00000 287 6.4367 0.00000 288 6.4647 0.00000 289 6.5219 0.00000 290 6.5669 0.00000 291 6.9579 0.00000 292 6.9872 0.00000 293 7.0378 0.00000 294 7.1343 0.00000 295 7.1961 0.00000 296 7.2656 0.00000 297 7.3584 0.00000 298 7.3656 0.00000 299 7.5040 0.00000 300 7.5047 0.00000 301 7.5689 0.00000 302 7.6268 0.00000 303 7.6366 0.00000 304 7.7306 0.00000 305 7.7452 0.00000 306 7.7817 0.00000 307 7.8398 0.00000 308 7.8597 0.00000 309 7.8946 0.00000 310 7.9156 0.00000 311 7.9673 0.00000 312 7.9854 0.00000 313 7.9936 0.00000 314 8.0495 0.00000 315 8.1402 0.00000 316 8.1826 0.00000 317 8.2009 0.00000 318 8.2063 0.00000 319 8.2161 0.00000 320 8.2238 0.00000 321 8.2433 0.00000 322 8.2494 0.00000 323 8.3243 0.00000 324 8.3901 0.00000 325 8.3906 0.00000 326 8.4275 0.00000 327 8.4314 0.00000 328 8.5051 0.00000 329 8.5285 0.00000 330 8.5374 0.00000 331 8.5479 0.00000 332 8.6109 0.00000 333 8.6877 0.00000 334 8.7049 0.00000 335 8.7480 0.00000 336 8.7966 0.00000 337 8.8433 0.00000 338 8.8533 0.00000 339 8.8714 0.00000 340 8.8806 0.00000 341 8.8927 0.00000 342 8.9524 0.00000 343 8.9811 0.00000 344 8.9841 0.00000 345 9.0378 0.00000 346 9.0832 0.00000 347 9.0917 0.00000 348 9.1194 0.00000 349 9.1225 0.00000 350 9.1891 0.00000 351 9.2174 0.00000 352 9.2603 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9988 2.00000 2 -27.9988 2.00000 3 -27.7069 2.00000 4 -27.7069 2.00000 5 -27.6202 2.00000 6 -27.6202 2.00000 7 -27.6137 2.00000 8 -27.6137 2.00000 9 -23.3413 2.00000 10 -23.3331 2.00000 11 -23.2768 2.00000 12 -23.2719 2.00000 13 -23.0922 2.00000 14 -23.0838 2.00000 15 -23.0321 2.00000 16 -23.0273 2.00000 17 -20.8364 2.00000 18 -20.8254 2.00000 19 -20.4537 2.00000 20 -20.4410 2.00000 21 -19.9077 2.00000 22 -19.9053 2.00000 23 -19.8800 2.00000 24 -19.8473 2.00000 25 -19.8329 2.00000 26 -19.8230 2.00000 27 -19.8226 2.00000 28 -19.8174 2.00000 29 -19.8093 2.00000 30 -19.7869 2.00000 31 -19.7235 2.00000 32 -19.7214 2.00000 33 -19.6744 2.00000 34 -19.6733 2.00000 35 -19.4521 2.00000 36 -19.4217 2.00000 37 -19.3686 2.00000 38 -19.3357 2.00000 39 -19.1907 2.00000 40 -19.1520 2.00000 41 -19.1275 2.00000 42 -19.1090 2.00000 43 -19.0636 2.00000 44 -19.0631 2.00000 45 -19.0486 2.00000 46 -19.0480 2.00000 47 -19.0232 2.00000 48 -19.0169 2.00000 49 -19.0048 2.00000 50 -18.9816 2.00000 51 -18.9640 2.00000 52 -18.9412 2.00000 53 -18.9275 2.00000 54 -18.8962 2.00000 55 -18.8623 2.00000 56 -18.8392 2.00000 57 -18.8252 2.00000 58 -18.8183 2.00000 59 -18.7569 2.00000 60 -18.7542 2.00000 61 -18.7089 2.00000 62 -18.7059 2.00000 63 -13.4538 2.00000 64 -13.4534 2.00000 65 -13.1374 2.00000 66 -13.1369 2.00000 67 -12.9834 2.00000 68 -12.9823 2.00000 69 -12.8519 2.00000 70 -12.8507 2.00000 71 -11.5265 2.00000 72 -11.5258 2.00000 73 -11.4982 2.00000 74 -11.4972 2.00000 75 -11.4723 2.00000 76 -11.4722 2.00000 77 -11.2425 2.00000 78 -11.2424 2.00000 79 -11.2268 2.00000 80 -11.2265 2.00000 81 -11.2114 2.00000 82 -11.2105 2.00000 83 -11.2010 2.00000 84 -11.1999 2.00000 85 -11.1669 2.00000 86 -11.1669 2.00000 87 -11.1328 2.00000 88 -11.1326 2.00000 89 -11.1248 2.00000 90 -11.1245 2.00000 91 -11.1202 2.00000 92 -11.1201 2.00000 93 -11.1014 2.00000 94 -11.1013 2.00000 95 -9.4307 2.00000 96 -9.3353 2.00000 97 -9.1949 2.00000 98 -9.1178 2.00000 99 -8.9513 2.00000 100 -8.8691 2.00000 101 -8.8186 2.00000 102 -8.7658 2.00000 103 -8.6925 2.00000 104 -8.6716 2.00000 105 -8.4077 2.00000 106 -8.3776 2.00000 107 -8.0106 2.00000 108 -8.0043 2.00000 109 -7.9353 2.00000 110 -7.8515 2.00000 111 -7.7376 2.00000 112 -7.7281 2.00000 113 -7.6931 2.00000 114 -7.6667 2.00000 115 -7.6123 2.00000 116 -7.6051 2.00000 117 -7.5684 2.00000 118 -7.5412 2.00000 119 -7.5173 2.00000 120 -7.4794 2.00000 121 -7.4330 2.00000 122 -7.3864 2.00000 123 -7.3278 2.00000 124 -7.2985 2.00000 125 -7.0036 2.00000 126 -6.9951 2.00000 127 -6.9153 2.00000 128 -6.9123 2.00000 129 -6.6903 2.00000 130 -6.6791 2.00000 131 -6.6368 2.00000 132 -6.6340 2.00000 133 -6.5521 2.00000 134 -6.5469 2.00000 135 -6.4998 2.00000 136 -6.4173 2.00000 137 -6.4105 2.00000 138 -6.3624 2.00000 139 -6.2502 2.00000 140 -6.1985 2.00000 141 -6.1977 2.00000 142 -6.1869 2.00000 143 -6.1082 2.00000 144 -6.1079 2.00000 145 -5.9652 2.00000 146 -5.9207 2.00000 147 -5.7563 2.00000 148 -5.7171 2.00000 149 -5.6440 2.00000 150 -5.6271 2.00000 151 -5.5234 2.00000 152 -5.4426 2.00000 153 -5.3455 2.00000 154 -5.3418 2.00000 155 -4.9888 2.00000 156 -4.9828 2.00000 157 -4.9145 2.00000 158 -4.7972 2.00000 159 -4.7416 2.00000 160 -4.6622 2.00000 161 -4.6247 2.00000 162 -4.5248 2.00000 163 -4.5100 2.00000 164 -4.3534 2.00000 165 -4.3206 2.00000 166 -4.2079 2.00000 167 -4.0842 2.00000 168 -3.9966 2.00000 169 -3.9401 2.00000 170 -3.7975 2.00000 171 -3.6123 2.00000 172 -3.5827 2.00000 173 -3.5544 2.00000 174 -3.5525 2.00000 175 -3.4868 2.00000 176 -3.4489 2.00000 177 -3.4150 2.00000 178 -3.4089 2.00000 179 -3.3792 2.00000 180 -3.3504 2.00000 181 -3.2367 2.00000 182 -3.2288 2.00000 183 -3.2085 2.00000 184 -3.1916 2.00000 185 -3.1590 2.00000 186 -3.1511 2.00000 187 -3.1306 2.00000 188 -3.1293 2.00000 189 -3.0831 2.00000 190 -3.0680 2.00000 191 -2.9801 2.00000 192 -2.9630 2.00000 193 -2.9556 2.00000 194 -2.9357 2.00000 195 -2.8984 2.00000 196 -2.8865 2.00000 197 -2.8527 2.00000 198 -2.8287 2.00000 199 -2.8126 2.00000 200 -2.7644 2.00000 201 -2.6995 2.00000 202 -2.6909 2.00000 203 -2.6302 2.00000 204 -2.5859 2.00000 205 -2.5567 2.00000 206 -2.5434 2.00000 207 -2.5001 2.00000 208 -2.4890 2.00000 209 -2.4369 2.00000 210 -2.4188 2.00000 211 -2.3910 2.00000 212 -2.3715 2.00000 213 -2.3685 2.00000 214 -2.3590 2.00000 215 -2.3223 2.00000 216 -2.3182 2.00000 217 -2.2600 2.00000 218 -2.2502 2.00000 219 -2.1901 2.00000 220 -2.1575 2.00000 221 -2.1167 2.00000 222 -2.0992 2.00000 223 -2.0568 2.00000 224 -1.9456 2.00000 225 -1.8784 2.00000 226 -1.8560 2.00000 227 -1.8240 2.00000 228 -1.8174 2.00000 229 -1.7124 2.00000 230 -1.7104 2.00000 231 -1.6495 2.00000 232 -1.6431 2.00000 233 -1.6064 2.00000 234 -1.5937 2.00000 235 -1.5543 2.00000 236 -1.5172 2.00000 237 -1.4852 2.00000 238 -1.4753 2.00000 239 -1.4520 2.00000 240 -1.4146 2.00000 241 -1.3836 2.00000 242 -1.3741 2.00000 243 -1.3174 2.00000 244 -1.3161 2.00000 245 -1.2569 2.00000 246 -1.1838 2.00000 247 -1.1471 2.00000 248 -1.1319 2.00000 249 -1.0617 2.00000 250 -1.0489 2.00000 251 -1.0443 2.00000 252 -1.0426 2.00000 253 -1.0075 2.00000 254 -1.0074 2.00000 255 -0.9694 2.00000 256 -0.9653 2.00000 257 -0.9367 2.00000 258 -0.9215 2.00000 259 -0.8974 2.00000 260 -0.8823 2.00000 261 -0.8716 2.00000 262 -0.8393 2.00000 263 -0.8323 2.00000 264 -0.8211 2.00000 265 -0.7743 2.00000 266 -0.7605 2.00000 267 -0.7529 2.00000 268 -0.7352 2.00000 269 -0.7148 2.00000 270 -0.7117 2.00000 271 -0.6947 2.00000 272 -0.6781 2.00000 273 -0.6579 2.00000 274 -0.6512 2.00000 275 -0.6002 2.00000 276 -0.5363 2.00000 277 -0.5312 2.00000 278 -0.5084 2.00000 279 -0.4881 2.00000 280 -0.4806 2.00000 281 4.6682 0.00000 282 4.8274 0.00000 283 5.7640 0.00000 284 5.8652 0.00000 285 5.9659 0.00000 286 6.2831 0.00000 287 6.4077 0.00000 288 6.5297 0.00000 289 6.6725 0.00000 290 6.8308 0.00000 291 6.8552 0.00000 292 6.9758 0.00000 293 7.1401 0.00000 294 7.1526 0.00000 295 7.2433 0.00000 296 7.2664 0.00000 297 7.3337 0.00000 298 7.3975 0.00000 299 7.4666 0.00000 300 7.5331 0.00000 301 7.5623 0.00000 302 7.6206 0.00000 303 7.6350 0.00000 304 7.6618 0.00000 305 7.7539 0.00000 306 7.7596 0.00000 307 7.8082 0.00000 308 7.8718 0.00000 309 7.8816 0.00000 310 7.8822 0.00000 311 7.9421 0.00000 312 7.9821 0.00000 313 8.0036 0.00000 314 8.0874 0.00000 315 8.0982 0.00000 316 8.1173 0.00000 317 8.1299 0.00000 318 8.1873 0.00000 319 8.2149 0.00000 320 8.2291 0.00000 321 8.2620 0.00000 322 8.2736 0.00000 323 8.3651 0.00000 324 8.3679 0.00000 325 8.4420 0.00000 326 8.4656 0.00000 327 8.5027 0.00000 328 8.5247 0.00000 329 8.5400 0.00000 330 8.5963 0.00000 331 8.6136 0.00000 332 8.6279 0.00000 333 8.6962 0.00000 334 8.6984 0.00000 335 8.7329 0.00000 336 8.7437 0.00000 337 8.8140 0.00000 338 8.8261 0.00000 339 8.8291 0.00000 340 8.8409 0.00000 341 8.8678 0.00000 342 8.8870 0.00000 343 8.9317 0.00000 344 9.0130 0.00000 345 9.0449 0.00000 346 9.0599 0.00000 347 9.1262 0.00000 348 9.1318 0.00000 349 9.1680 0.00000 350 9.1922 0.00000 351 9.2309 0.00000 352 9.2596 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9988 2.00000 2 -27.9988 2.00000 3 -27.7070 2.00000 4 -27.7069 2.00000 5 -27.6203 2.00000 6 -27.6202 2.00000 7 -27.6138 2.00000 8 -27.6137 2.00000 9 -23.3404 2.00000 10 -23.3340 2.00000 11 -23.2779 2.00000 12 -23.2709 2.00000 13 -23.0928 2.00000 14 -23.0832 2.00000 15 -23.0315 2.00000 16 -23.0279 2.00000 17 -20.8364 2.00000 18 -20.8255 2.00000 19 -20.4536 2.00000 20 -20.4410 2.00000 21 -19.9092 2.00000 22 -19.9051 2.00000 23 -19.8750 2.00000 24 -19.8485 2.00000 25 -19.8415 2.00000 26 -19.8229 2.00000 27 -19.8211 2.00000 28 -19.8137 2.00000 29 -19.8081 2.00000 30 -19.7871 2.00000 31 -19.7266 2.00000 32 -19.7196 2.00000 33 -19.6761 2.00000 34 -19.6710 2.00000 35 -19.4520 2.00000 36 -19.4216 2.00000 37 -19.3685 2.00000 38 -19.3362 2.00000 39 -19.1902 2.00000 40 -19.1551 2.00000 41 -19.1299 2.00000 42 -19.1054 2.00000 43 -19.0643 2.00000 44 -19.0607 2.00000 45 -19.0473 2.00000 46 -19.0466 2.00000 47 -19.0304 2.00000 48 -19.0100 2.00000 49 -19.0054 2.00000 50 -18.9827 2.00000 51 -18.9661 2.00000 52 -18.9417 2.00000 53 -18.9274 2.00000 54 -18.8960 2.00000 55 -18.8606 2.00000 56 -18.8403 2.00000 57 -18.8260 2.00000 58 -18.8177 2.00000 59 -18.7562 2.00000 60 -18.7549 2.00000 61 -18.7098 2.00000 62 -18.7051 2.00000 63 -13.4544 2.00000 64 -13.4529 2.00000 65 -13.1377 2.00000 66 -13.1367 2.00000 67 -12.9829 2.00000 68 -12.9827 2.00000 69 -12.8525 2.00000 70 -12.8499 2.00000 71 -11.5268 2.00000 72 -11.5257 2.00000 73 -11.4979 2.00000 74 -11.4974 2.00000 75 -11.4723 2.00000 76 -11.4722 2.00000 77 -11.2437 2.00000 78 -11.2412 2.00000 79 -11.2268 2.00000 80 -11.2216 2.00000 81 -11.2195 2.00000 82 -11.2082 2.00000 83 -11.2034 2.00000 84 -11.1969 2.00000 85 -11.1679 2.00000 86 -11.1667 2.00000 87 -11.1346 2.00000 88 -11.1305 2.00000 89 -11.1265 2.00000 90 -11.1236 2.00000 91 -11.1224 2.00000 92 -11.1173 2.00000 93 -11.1019 2.00000 94 -11.1010 2.00000 95 -9.4592 2.00000 96 -9.2629 2.00000 97 -9.2078 2.00000 98 -9.0808 2.00000 99 -9.0331 2.00000 100 -8.8936 2.00000 101 -8.8205 2.00000 102 -8.7657 2.00000 103 -8.7164 2.00000 104 -8.5978 2.00000 105 -8.4082 2.00000 106 -8.3807 2.00000 107 -8.0092 2.00000 108 -8.0063 2.00000 109 -7.9353 2.00000 110 -7.8526 2.00000 111 -7.7322 2.00000 112 -7.7105 2.00000 113 -7.7063 2.00000 114 -7.6571 2.00000 115 -7.6407 2.00000 116 -7.6015 2.00000 117 -7.5637 2.00000 118 -7.5450 2.00000 119 -7.4893 2.00000 120 -7.4877 2.00000 121 -7.4411 2.00000 122 -7.4017 2.00000 123 -7.3477 2.00000 124 -7.2972 2.00000 125 -7.0248 2.00000 126 -6.9215 2.00000 127 -6.9084 2.00000 128 -6.9069 2.00000 129 -6.7752 2.00000 130 -6.7201 2.00000 131 -6.6013 2.00000 132 -6.5758 2.00000 133 -6.5685 2.00000 134 -6.5193 2.00000 135 -6.4834 2.00000 136 -6.4345 2.00000 137 -6.4331 2.00000 138 -6.3683 2.00000 139 -6.2529 2.00000 140 -6.2021 2.00000 141 -6.1908 2.00000 142 -6.1788 2.00000 143 -6.1166 2.00000 144 -6.1010 2.00000 145 -5.9798 2.00000 146 -5.9041 2.00000 147 -5.7439 2.00000 148 -5.7305 2.00000 149 -5.6431 2.00000 150 -5.6216 2.00000 151 -5.5239 2.00000 152 -5.4422 2.00000 153 -5.3971 2.00000 154 -5.2907 2.00000 155 -5.0048 2.00000 156 -4.9675 2.00000 157 -4.8749 2.00000 158 -4.8307 2.00000 159 -4.7640 2.00000 160 -4.6394 2.00000 161 -4.6073 2.00000 162 -4.5914 2.00000 163 -4.4752 2.00000 164 -4.3578 2.00000 165 -4.3115 2.00000 166 -4.2167 2.00000 167 -4.0860 2.00000 168 -3.9958 2.00000 169 -3.9457 2.00000 170 -3.7750 2.00000 171 -3.6419 2.00000 172 -3.6288 2.00000 173 -3.5777 2.00000 174 -3.4875 2.00000 175 -3.4858 2.00000 176 -3.4452 2.00000 177 -3.4316 2.00000 178 -3.4204 2.00000 179 -3.3729 2.00000 180 -3.3518 2.00000 181 -3.2354 2.00000 182 -3.2164 2.00000 183 -3.2056 2.00000 184 -3.1896 2.00000 185 -3.1765 2.00000 186 -3.1471 2.00000 187 -3.1086 2.00000 188 -3.1005 2.00000 189 -3.0965 2.00000 190 -3.0619 2.00000 191 -2.9770 2.00000 192 -2.9653 2.00000 193 -2.9563 2.00000 194 -2.9045 2.00000 195 -2.9042 2.00000 196 -2.8989 2.00000 197 -2.8589 2.00000 198 -2.8398 2.00000 199 -2.7875 2.00000 200 -2.7503 2.00000 201 -2.7049 2.00000 202 -2.6345 2.00000 203 -2.6084 2.00000 204 -2.5844 2.00000 205 -2.5782 2.00000 206 -2.5672 2.00000 207 -2.5593 2.00000 208 -2.4628 2.00000 209 -2.4353 2.00000 210 -2.4204 2.00000 211 -2.4192 2.00000 212 -2.4043 2.00000 213 -2.3774 2.00000 214 -2.3439 2.00000 215 -2.3262 2.00000 216 -2.2890 2.00000 217 -2.2734 2.00000 218 -2.2203 2.00000 219 -2.2184 2.00000 220 -2.1526 2.00000 221 -2.1128 2.00000 222 -2.0953 2.00000 223 -2.0661 2.00000 224 -1.9300 2.00000 225 -1.8972 2.00000 226 -1.8688 2.00000 227 -1.8284 2.00000 228 -1.7962 2.00000 229 -1.7204 2.00000 230 -1.6922 2.00000 231 -1.6477 2.00000 232 -1.6411 2.00000 233 -1.6204 2.00000 234 -1.5711 2.00000 235 -1.5611 2.00000 236 -1.5159 2.00000 237 -1.4972 2.00000 238 -1.4721 2.00000 239 -1.4536 2.00000 240 -1.4075 2.00000 241 -1.3932 2.00000 242 -1.3624 2.00000 243 -1.3510 2.00000 244 -1.3106 2.00000 245 -1.2891 2.00000 246 -1.1798 2.00000 247 -1.1306 2.00000 248 -1.1024 2.00000 249 -1.0645 2.00000 250 -1.0508 2.00000 251 -1.0466 2.00000 252 -1.0422 2.00000 253 -1.0336 2.00000 254 -1.0151 2.00000 255 -0.9651 2.00000 256 -0.9464 2.00000 257 -0.9231 2.00000 258 -0.8996 2.00000 259 -0.8936 2.00000 260 -0.8758 2.00000 261 -0.8736 2.00000 262 -0.8402 2.00000 263 -0.8245 2.00000 264 -0.8111 2.00000 265 -0.7888 2.00000 266 -0.7706 2.00000 267 -0.7581 2.00000 268 -0.7536 2.00000 269 -0.7529 2.00000 270 -0.6984 2.00000 271 -0.6969 2.00000 272 -0.6600 2.00000 273 -0.6587 2.00000 274 -0.6474 2.00000 275 -0.5914 2.00000 276 -0.5705 2.00000 277 -0.5308 2.00000 278 -0.5168 2.00000 279 -0.4804 2.00000 280 -0.4578 2.00000 281 4.7816 0.00000 282 4.9904 0.00000 283 5.2102 0.00000 284 5.9649 0.00000 285 6.0192 0.00000 286 6.3760 0.00000 287 6.4202 0.00000 288 6.4595 0.00000 289 6.6409 0.00000 290 6.7375 0.00000 291 7.0320 0.00000 292 7.0379 0.00000 293 7.1415 0.00000 294 7.1511 0.00000 295 7.2695 0.00000 296 7.3494 0.00000 297 7.3691 0.00000 298 7.3972 0.00000 299 7.4296 0.00000 300 7.5406 0.00000 301 7.5560 0.00000 302 7.5576 0.00000 303 7.6757 0.00000 304 7.7179 0.00000 305 7.7541 0.00000 306 7.7736 0.00000 307 7.7935 0.00000 308 7.8472 0.00000 309 7.8515 0.00000 310 7.9051 0.00000 311 7.9176 0.00000 312 7.9715 0.00000 313 8.0316 0.00000 314 8.0601 0.00000 315 8.0604 0.00000 316 8.1338 0.00000 317 8.1750 0.00000 318 8.1880 0.00000 319 8.2459 0.00000 320 8.2604 0.00000 321 8.2650 0.00000 322 8.3051 0.00000 323 8.3515 0.00000 324 8.3595 0.00000 325 8.3729 0.00000 326 8.4543 0.00000 327 8.4795 0.00000 328 8.5248 0.00000 329 8.5563 0.00000 330 8.5609 0.00000 331 8.5677 0.00000 332 8.6253 0.00000 333 8.6698 0.00000 334 8.7043 0.00000 335 8.7046 0.00000 336 8.7675 0.00000 337 8.7809 0.00000 338 8.7830 0.00000 339 8.8151 0.00000 340 8.8944 0.00000 341 8.9055 0.00000 342 8.9328 0.00000 343 8.9446 0.00000 344 8.9552 0.00000 345 8.9837 0.00000 346 9.0169 0.00000 347 9.0915 0.00000 348 9.1252 0.00000 349 9.1581 0.00000 350 9.1940 0.00000 351 9.2165 0.00000 352 9.2565 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9988 2.00000 2 -27.9988 2.00000 3 -27.7070 2.00000 4 -27.7069 2.00000 5 -27.6202 2.00000 6 -27.6202 2.00000 7 -27.6138 2.00000 8 -27.6137 2.00000 9 -23.3418 2.00000 10 -23.3318 2.00000 11 -23.2756 2.00000 12 -23.2726 2.00000 13 -23.0920 2.00000 14 -23.0847 2.00000 15 -23.0328 2.00000 16 -23.0268 2.00000 17 -20.8322 2.00000 18 -20.8295 2.00000 19 -20.4489 2.00000 20 -20.4457 2.00000 21 -19.9116 2.00000 22 -19.9035 2.00000 23 -19.8998 2.00000 24 -19.8314 2.00000 25 -19.8275 2.00000 26 -19.8238 2.00000 27 -19.8204 2.00000 28 -19.8203 2.00000 29 -19.8165 2.00000 30 -19.7682 2.00000 31 -19.7261 2.00000 32 -19.7217 2.00000 33 -19.6761 2.00000 34 -19.6719 2.00000 35 -19.4777 2.00000 36 -19.3910 2.00000 37 -19.3840 2.00000 38 -19.3182 2.00000 39 -19.1859 2.00000 40 -19.1477 2.00000 41 -19.1267 2.00000 42 -19.1146 2.00000 43 -19.0697 2.00000 44 -19.0642 2.00000 45 -19.0505 2.00000 46 -19.0426 2.00000 47 -19.0215 2.00000 48 -19.0168 2.00000 49 -19.0136 2.00000 50 -18.9806 2.00000 51 -18.9637 2.00000 52 -18.9433 2.00000 53 -18.9270 2.00000 54 -18.8969 2.00000 55 -18.8627 2.00000 56 -18.8410 2.00000 57 -18.8289 2.00000 58 -18.8182 2.00000 59 -18.7564 2.00000 60 -18.7529 2.00000 61 -18.7075 2.00000 62 -18.7057 2.00000 63 -13.4598 2.00000 64 -13.4597 2.00000 65 -13.1277 2.00000 66 -13.1268 2.00000 67 -12.9849 2.00000 68 -12.9827 2.00000 69 -12.8522 2.00000 70 -12.8502 2.00000 71 -11.5275 2.00000 72 -11.5264 2.00000 73 -11.4987 2.00000 74 -11.4973 2.00000 75 -11.4761 2.00000 76 -11.4756 2.00000 77 -11.2429 2.00000 78 -11.2400 2.00000 79 -11.2276 2.00000 80 -11.2213 2.00000 81 -11.2180 2.00000 82 -11.2083 2.00000 83 -11.2043 2.00000 84 -11.1970 2.00000 85 -11.1681 2.00000 86 -11.1659 2.00000 87 -11.1350 2.00000 88 -11.1311 2.00000 89 -11.1268 2.00000 90 -11.1247 2.00000 91 -11.1202 2.00000 92 -11.1176 2.00000 93 -11.1008 2.00000 94 -11.1006 2.00000 95 -9.3671 2.00000 96 -9.1871 2.00000 97 -9.1590 2.00000 98 -9.1255 2.00000 99 -8.9724 2.00000 100 -8.9543 2.00000 101 -8.9225 2.00000 102 -8.7815 2.00000 103 -8.7603 2.00000 104 -8.7284 2.00000 105 -8.4025 2.00000 106 -8.3944 2.00000 107 -8.0088 2.00000 108 -8.0040 2.00000 109 -7.9064 2.00000 110 -7.8805 2.00000 111 -7.7308 2.00000 112 -7.7261 2.00000 113 -7.6908 2.00000 114 -7.6261 2.00000 115 -7.6213 2.00000 116 -7.5972 2.00000 117 -7.5881 2.00000 118 -7.5320 2.00000 119 -7.5029 2.00000 120 -7.4709 2.00000 121 -7.4068 2.00000 122 -7.3873 2.00000 123 -7.3661 2.00000 124 -7.2791 2.00000 125 -7.0504 2.00000 126 -7.0024 2.00000 127 -6.8578 2.00000 128 -6.8049 2.00000 129 -6.7188 2.00000 130 -6.7062 2.00000 131 -6.6346 2.00000 132 -6.6134 2.00000 133 -6.5463 2.00000 134 -6.4908 2.00000 135 -6.4696 2.00000 136 -6.4127 2.00000 137 -6.3337 2.00000 138 -6.3201 2.00000 139 -6.3181 2.00000 140 -6.2760 2.00000 141 -6.2748 2.00000 142 -6.1627 2.00000 143 -6.1492 2.00000 144 -6.1375 2.00000 145 -5.9376 2.00000 146 -5.9366 2.00000 147 -5.7716 2.00000 148 -5.6955 2.00000 149 -5.6677 2.00000 150 -5.6271 2.00000 151 -5.5341 2.00000 152 -5.4290 2.00000 153 -5.3014 2.00000 154 -5.2989 2.00000 155 -5.0406 2.00000 156 -4.9794 2.00000 157 -4.9189 2.00000 158 -4.7602 2.00000 159 -4.7544 2.00000 160 -4.6874 2.00000 161 -4.6502 2.00000 162 -4.5228 2.00000 163 -4.4775 2.00000 164 -4.3507 2.00000 165 -4.3195 2.00000 166 -4.2233 2.00000 167 -4.0910 2.00000 168 -3.9612 2.00000 169 -3.9253 2.00000 170 -3.8360 2.00000 171 -3.6354 2.00000 172 -3.6226 2.00000 173 -3.5699 2.00000 174 -3.5125 2.00000 175 -3.4505 2.00000 176 -3.4498 2.00000 177 -3.4374 2.00000 178 -3.3990 2.00000 179 -3.3769 2.00000 180 -3.3577 2.00000 181 -3.2332 2.00000 182 -3.1933 2.00000 183 -3.1917 2.00000 184 -3.1610 2.00000 185 -3.1335 2.00000 186 -3.1146 2.00000 187 -3.0849 2.00000 188 -3.0821 2.00000 189 -3.0784 2.00000 190 -3.0623 2.00000 191 -3.0370 2.00000 192 -2.9986 2.00000 193 -2.9870 2.00000 194 -2.9611 2.00000 195 -2.8905 2.00000 196 -2.8366 2.00000 197 -2.8255 2.00000 198 -2.8144 2.00000 199 -2.8034 2.00000 200 -2.7287 2.00000 201 -2.7245 2.00000 202 -2.7162 2.00000 203 -2.6423 2.00000 204 -2.6285 2.00000 205 -2.6152 2.00000 206 -2.5822 2.00000 207 -2.5765 2.00000 208 -2.5511 2.00000 209 -2.4683 2.00000 210 -2.4509 2.00000 211 -2.4295 2.00000 212 -2.3849 2.00000 213 -2.3085 2.00000 214 -2.2999 2.00000 215 -2.2991 2.00000 216 -2.2687 2.00000 217 -2.2592 2.00000 218 -2.1873 2.00000 219 -2.1703 2.00000 220 -2.1351 2.00000 221 -2.0747 2.00000 222 -2.0162 2.00000 223 -2.0083 2.00000 224 -1.8828 2.00000 225 -1.8775 2.00000 226 -1.8604 2.00000 227 -1.8591 2.00000 228 -1.8195 2.00000 229 -1.7366 2.00000 230 -1.7213 2.00000 231 -1.6519 2.00000 232 -1.6317 2.00000 233 -1.6309 2.00000 234 -1.6027 2.00000 235 -1.5833 2.00000 236 -1.5747 2.00000 237 -1.5585 2.00000 238 -1.4939 2.00000 239 -1.4536 2.00000 240 -1.4394 2.00000 241 -1.3913 2.00000 242 -1.3569 2.00000 243 -1.3076 2.00000 244 -1.3055 2.00000 245 -1.1869 2.00000 246 -1.1821 2.00000 247 -1.1661 2.00000 248 -1.1165 2.00000 249 -1.1123 2.00000 250 -1.0481 2.00000 251 -1.0409 2.00000 252 -1.0279 2.00000 253 -1.0156 2.00000 254 -1.0072 2.00000 255 -0.9971 2.00000 256 -0.9868 2.00000 257 -0.9296 2.00000 258 -0.9113 2.00000 259 -0.9111 2.00000 260 -0.9001 2.00000 261 -0.8736 2.00000 262 -0.8297 2.00000 263 -0.8213 2.00000 264 -0.8089 2.00000 265 -0.7966 2.00000 266 -0.7799 2.00000 267 -0.7633 2.00000 268 -0.7591 2.00000 269 -0.7334 2.00000 270 -0.7320 2.00000 271 -0.7253 2.00000 272 -0.6850 2.00000 273 -0.6702 2.00000 274 -0.6150 2.00000 275 -0.5539 2.00000 276 -0.5447 2.00000 277 -0.5407 2.00000 278 -0.5327 2.00000 279 -0.4845 2.00000 280 -0.4586 2.00000 281 4.8683 0.00000 282 5.0006 0.00000 283 5.6691 0.00000 284 5.8641 0.00000 285 6.0430 0.00000 286 6.0880 0.00000 287 6.4674 0.00000 288 6.5655 0.00000 289 6.6262 0.00000 290 6.8253 0.00000 291 6.9038 0.00000 292 6.9526 0.00000 293 7.0007 0.00000 294 7.0039 0.00000 295 7.2611 0.00000 296 7.2705 0.00000 297 7.2798 0.00000 298 7.4108 0.00000 299 7.4169 0.00000 300 7.4811 0.00000 301 7.5000 0.00000 302 7.5492 0.00000 303 7.6150 0.00000 304 7.6761 0.00000 305 7.6991 0.00000 306 7.7389 0.00000 307 7.7425 0.00000 308 7.8593 0.00000 309 7.8968 0.00000 310 7.9632 0.00000 311 7.9922 0.00000 312 8.0044 0.00000 313 8.0292 0.00000 314 8.0311 0.00000 315 8.0595 0.00000 316 8.1123 0.00000 317 8.1288 0.00000 318 8.1965 0.00000 319 8.2056 0.00000 320 8.2884 0.00000 321 8.3576 0.00000 322 8.3578 0.00000 323 8.3587 0.00000 324 8.4263 0.00000 325 8.4284 0.00000 326 8.4352 0.00000 327 8.5034 0.00000 328 8.5322 0.00000 329 8.5346 0.00000 330 8.6186 0.00000 331 8.6232 0.00000 332 8.6641 0.00000 333 8.6987 0.00000 334 8.7509 0.00000 335 8.7584 0.00000 336 8.7642 0.00000 337 8.7731 0.00000 338 8.8358 0.00000 339 8.8674 0.00000 340 8.8884 0.00000 341 8.9644 0.00000 342 8.9686 0.00000 343 8.9818 0.00000 344 9.0371 0.00000 345 9.0788 0.00000 346 9.0882 0.00000 347 9.0931 0.00000 348 9.1559 0.00000 349 9.1680 0.00000 350 9.2119 0.00000 351 9.2455 0.00000 352 9.2594 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9988 2.00000 2 -27.9988 2.00000 3 -27.7069 2.00000 4 -27.7069 2.00000 5 -27.6202 2.00000 6 -27.6202 2.00000 7 -27.6138 2.00000 8 -27.6138 2.00000 9 -23.3410 2.00000 10 -23.3327 2.00000 11 -23.2767 2.00000 12 -23.2717 2.00000 13 -23.0926 2.00000 14 -23.0841 2.00000 15 -23.0323 2.00000 16 -23.0275 2.00000 17 -20.8325 2.00000 18 -20.8297 2.00000 19 -20.4490 2.00000 20 -20.4458 2.00000 21 -19.9159 2.00000 22 -19.9078 2.00000 23 -19.8861 2.00000 24 -19.8437 2.00000 25 -19.8298 2.00000 26 -19.8224 2.00000 27 -19.8206 2.00000 28 -19.8188 2.00000 29 -19.8086 2.00000 30 -19.7712 2.00000 31 -19.7239 2.00000 32 -19.7237 2.00000 33 -19.6740 2.00000 34 -19.6737 2.00000 35 -19.4776 2.00000 36 -19.3918 2.00000 37 -19.3840 2.00000 38 -19.3174 2.00000 39 -19.1858 2.00000 40 -19.1513 2.00000 41 -19.1287 2.00000 42 -19.1116 2.00000 43 -19.0695 2.00000 44 -19.0610 2.00000 45 -19.0508 2.00000 46 -19.0439 2.00000 47 -19.0237 2.00000 48 -19.0145 2.00000 49 -19.0104 2.00000 50 -18.9853 2.00000 51 -18.9645 2.00000 52 -18.9424 2.00000 53 -18.9269 2.00000 54 -18.8961 2.00000 55 -18.8643 2.00000 56 -18.8403 2.00000 57 -18.8271 2.00000 58 -18.8199 2.00000 59 -18.7562 2.00000 60 -18.7535 2.00000 61 -18.7082 2.00000 62 -18.7053 2.00000 63 -13.4601 2.00000 64 -13.4594 2.00000 65 -13.1277 2.00000 66 -13.1268 2.00000 67 -12.9842 2.00000 68 -12.9834 2.00000 69 -12.8513 2.00000 70 -12.8508 2.00000 71 -11.5274 2.00000 72 -11.5268 2.00000 73 -11.4985 2.00000 74 -11.4975 2.00000 75 -11.4760 2.00000 76 -11.4756 2.00000 77 -11.2414 2.00000 78 -11.2414 2.00000 79 -11.2268 2.00000 80 -11.2263 2.00000 81 -11.2115 2.00000 82 -11.2107 2.00000 83 -11.2018 2.00000 84 -11.2006 2.00000 85 -11.1669 2.00000 86 -11.1669 2.00000 87 -11.1334 2.00000 88 -11.1330 2.00000 89 -11.1255 2.00000 90 -11.1254 2.00000 91 -11.1191 2.00000 92 -11.1191 2.00000 93 -11.1008 2.00000 94 -11.1005 2.00000 95 -9.3702 2.00000 96 -9.1659 2.00000 97 -9.1569 2.00000 98 -9.1353 2.00000 99 -8.9615 2.00000 100 -8.9562 2.00000 101 -8.9472 2.00000 102 -8.7755 2.00000 103 -8.7591 2.00000 104 -8.7305 2.00000 105 -8.4018 2.00000 106 -8.3934 2.00000 107 -8.0079 2.00000 108 -8.0048 2.00000 109 -7.8943 2.00000 110 -7.8871 2.00000 111 -7.7339 2.00000 112 -7.7133 2.00000 113 -7.7031 2.00000 114 -7.6512 2.00000 115 -7.6216 2.00000 116 -7.5983 2.00000 117 -7.5498 2.00000 118 -7.5361 2.00000 119 -7.4919 2.00000 120 -7.4839 2.00000 121 -7.4206 2.00000 122 -7.3956 2.00000 123 -7.3670 2.00000 124 -7.2652 2.00000 125 -7.0536 2.00000 126 -7.0231 2.00000 127 -6.8533 2.00000 128 -6.8073 2.00000 129 -6.7186 2.00000 130 -6.6635 2.00000 131 -6.6299 2.00000 132 -6.6220 2.00000 133 -6.5350 2.00000 134 -6.5249 2.00000 135 -6.4723 2.00000 136 -6.4294 2.00000 137 -6.3223 2.00000 138 -6.3183 2.00000 139 -6.3116 2.00000 140 -6.2875 2.00000 141 -6.2475 2.00000 142 -6.1598 2.00000 143 -6.1567 2.00000 144 -6.1500 2.00000 145 -5.9574 2.00000 146 -5.9205 2.00000 147 -5.7488 2.00000 148 -5.7140 2.00000 149 -5.6663 2.00000 150 -5.6096 2.00000 151 -5.5368 2.00000 152 -5.4303 2.00000 153 -5.3173 2.00000 154 -5.2989 2.00000 155 -5.0156 2.00000 156 -5.0142 2.00000 157 -4.8902 2.00000 158 -4.7888 2.00000 159 -4.7600 2.00000 160 -4.6537 2.00000 161 -4.6389 2.00000 162 -4.5352 2.00000 163 -4.4956 2.00000 164 -4.3502 2.00000 165 -4.3198 2.00000 166 -4.2313 2.00000 167 -4.0837 2.00000 168 -3.9690 2.00000 169 -3.9226 2.00000 170 -3.8473 2.00000 171 -3.6338 2.00000 172 -3.6135 2.00000 173 -3.5898 2.00000 174 -3.4699 2.00000 175 -3.4621 2.00000 176 -3.4468 2.00000 177 -3.4427 2.00000 178 -3.4204 2.00000 179 -3.3653 2.00000 180 -3.3566 2.00000 181 -3.2306 2.00000 182 -3.1990 2.00000 183 -3.1656 2.00000 184 -3.1471 2.00000 185 -3.1440 2.00000 186 -3.1115 2.00000 187 -3.0920 2.00000 188 -3.0763 2.00000 189 -3.0719 2.00000 190 -3.0621 2.00000 191 -3.0586 2.00000 192 -3.0255 2.00000 193 -3.0081 2.00000 194 -2.9146 2.00000 195 -2.8647 2.00000 196 -2.8502 2.00000 197 -2.8295 2.00000 198 -2.8151 2.00000 199 -2.7715 2.00000 200 -2.7429 2.00000 201 -2.7025 2.00000 202 -2.7010 2.00000 203 -2.6925 2.00000 204 -2.6581 2.00000 205 -2.6283 2.00000 206 -2.5911 2.00000 207 -2.5695 2.00000 208 -2.5556 2.00000 209 -2.4320 2.00000 210 -2.4163 2.00000 211 -2.4043 2.00000 212 -2.3808 2.00000 213 -2.3348 2.00000 214 -2.3228 2.00000 215 -2.2982 2.00000 216 -2.2859 2.00000 217 -2.2228 2.00000 218 -2.2118 2.00000 219 -2.1763 2.00000 220 -2.1486 2.00000 221 -2.0435 2.00000 222 -2.0355 2.00000 223 -2.0137 2.00000 224 -1.8870 2.00000 225 -1.8817 2.00000 226 -1.8720 2.00000 227 -1.8557 2.00000 228 -1.8192 2.00000 229 -1.7458 2.00000 230 -1.7027 2.00000 231 -1.6437 2.00000 232 -1.6410 2.00000 233 -1.6163 2.00000 234 -1.6096 2.00000 235 -1.5967 2.00000 236 -1.5755 2.00000 237 -1.5371 2.00000 238 -1.5075 2.00000 239 -1.4581 2.00000 240 -1.4409 2.00000 241 -1.3682 2.00000 242 -1.3681 2.00000 243 -1.3196 2.00000 244 -1.3111 2.00000 245 -1.1950 2.00000 246 -1.1943 2.00000 247 -1.1554 2.00000 248 -1.0899 2.00000 249 -1.0767 2.00000 250 -1.0615 2.00000 251 -1.0378 2.00000 252 -1.0362 2.00000 253 -1.0345 2.00000 254 -1.0161 2.00000 255 -1.0108 2.00000 256 -0.9930 2.00000 257 -0.9257 2.00000 258 -0.9137 2.00000 259 -0.8900 2.00000 260 -0.8718 2.00000 261 -0.8710 2.00000 262 -0.8317 2.00000 263 -0.8212 2.00000 264 -0.8157 2.00000 265 -0.7960 2.00000 266 -0.7914 2.00000 267 -0.7650 2.00000 268 -0.7438 2.00000 269 -0.7392 2.00000 270 -0.7226 2.00000 271 -0.7129 2.00000 272 -0.7061 2.00000 273 -0.6571 2.00000 274 -0.6518 2.00000 275 -0.5850 2.00000 276 -0.5422 2.00000 277 -0.5186 2.00000 278 -0.5118 2.00000 279 -0.4790 2.00000 280 -0.4781 2.00000 281 4.9632 0.00000 282 5.1163 0.00000 283 5.4792 0.00000 284 5.6592 0.00000 285 6.1881 0.00000 286 6.2067 0.00000 287 6.3159 0.00000 288 6.3556 0.00000 289 6.7093 0.00000 290 6.7981 0.00000 291 6.8775 0.00000 292 6.9465 0.00000 293 7.0903 0.00000 294 7.1758 0.00000 295 7.2521 0.00000 296 7.3000 0.00000 297 7.3312 0.00000 298 7.3671 0.00000 299 7.4327 0.00000 300 7.5172 0.00000 301 7.5331 0.00000 302 7.5370 0.00000 303 7.6023 0.00000 304 7.7190 0.00000 305 7.7303 0.00000 306 7.7744 0.00000 307 7.8155 0.00000 308 7.8387 0.00000 309 7.8820 0.00000 310 7.9199 0.00000 311 7.9757 0.00000 312 8.0215 0.00000 313 8.0264 0.00000 314 8.0633 0.00000 315 8.0741 0.00000 316 8.1054 0.00000 317 8.1217 0.00000 318 8.1736 0.00000 319 8.1925 0.00000 320 8.2158 0.00000 321 8.2834 0.00000 322 8.2931 0.00000 323 8.3088 0.00000 324 8.4121 0.00000 325 8.4433 0.00000 326 8.4482 0.00000 327 8.4781 0.00000 328 8.5004 0.00000 329 8.5855 0.00000 330 8.6168 0.00000 331 8.6334 0.00000 332 8.6413 0.00000 333 8.6567 0.00000 334 8.7484 0.00000 335 8.7515 0.00000 336 8.7882 0.00000 337 8.8093 0.00000 338 8.8320 0.00000 339 8.8644 0.00000 340 8.8784 0.00000 341 8.9488 0.00000 342 8.9801 0.00000 343 9.0330 0.00000 344 9.0512 0.00000 345 9.0622 0.00000 346 9.0915 0.00000 347 9.1122 0.00000 348 9.1428 0.00000 349 9.2157 0.00000 350 9.2303 0.00000 351 9.2598 0.00000 352 9.2720 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9988 2.00000 2 -27.9988 2.00000 3 -27.7070 2.00000 4 -27.7069 2.00000 5 -27.6202 2.00000 6 -27.6202 2.00000 7 -27.6138 2.00000 8 -27.6137 2.00000 9 -23.3400 2.00000 10 -23.3337 2.00000 11 -23.2777 2.00000 12 -23.2707 2.00000 13 -23.0932 2.00000 14 -23.0835 2.00000 15 -23.0317 2.00000 16 -23.0281 2.00000 17 -20.8324 2.00000 18 -20.8297 2.00000 19 -20.4490 2.00000 20 -20.4459 2.00000 21 -19.9198 2.00000 22 -19.9060 2.00000 23 -19.8771 2.00000 24 -19.8509 2.00000 25 -19.8359 2.00000 26 -19.8222 2.00000 27 -19.8220 2.00000 28 -19.8112 2.00000 29 -19.8084 2.00000 30 -19.7720 2.00000 31 -19.7242 2.00000 32 -19.7230 2.00000 33 -19.6738 2.00000 34 -19.6736 2.00000 35 -19.4776 2.00000 36 -19.3926 2.00000 37 -19.3847 2.00000 38 -19.3161 2.00000 39 -19.1856 2.00000 40 -19.1543 2.00000 41 -19.1314 2.00000 42 -19.1081 2.00000 43 -19.0697 2.00000 44 -19.0584 2.00000 45 -19.0493 2.00000 46 -19.0433 2.00000 47 -19.0268 2.00000 48 -19.0118 2.00000 49 -19.0115 2.00000 50 -18.9840 2.00000 51 -18.9669 2.00000 52 -18.9427 2.00000 53 -18.9271 2.00000 54 -18.8957 2.00000 55 -18.8654 2.00000 56 -18.8402 2.00000 57 -18.8251 2.00000 58 -18.8212 2.00000 59 -18.7554 2.00000 60 -18.7542 2.00000 61 -18.7088 2.00000 62 -18.7047 2.00000 63 -13.4606 2.00000 64 -13.4589 2.00000 65 -13.1277 2.00000 66 -13.1267 2.00000 67 -12.9841 2.00000 68 -12.9834 2.00000 69 -12.8524 2.00000 70 -12.8496 2.00000 71 -11.5274 2.00000 72 -11.5271 2.00000 73 -11.4997 2.00000 74 -11.4962 2.00000 75 -11.4758 2.00000 76 -11.4758 2.00000 77 -11.2427 2.00000 78 -11.2400 2.00000 79 -11.2270 2.00000 80 -11.2219 2.00000 81 -11.2192 2.00000 82 -11.2081 2.00000 83 -11.2038 2.00000 84 -11.1980 2.00000 85 -11.1677 2.00000 86 -11.1668 2.00000 87 -11.1352 2.00000 88 -11.1308 2.00000 89 -11.1281 2.00000 90 -11.1239 2.00000 91 -11.1208 2.00000 92 -11.1168 2.00000 93 -11.1008 2.00000 94 -11.1002 2.00000 95 -9.3721 2.00000 96 -9.1598 2.00000 97 -9.1488 2.00000 98 -9.1207 2.00000 99 -9.0112 2.00000 100 -8.9652 2.00000 101 -8.9173 2.00000 102 -8.7687 2.00000 103 -8.7609 2.00000 104 -8.7330 2.00000 105 -8.4016 2.00000 106 -8.3933 2.00000 107 -8.0092 2.00000 108 -8.0040 2.00000 109 -7.8822 2.00000 110 -7.8806 2.00000 111 -7.7381 2.00000 112 -7.7127 2.00000 113 -7.6885 2.00000 114 -7.6885 2.00000 115 -7.6354 2.00000 116 -7.5867 2.00000 117 -7.5511 2.00000 118 -7.5096 2.00000 119 -7.5078 2.00000 120 -7.4586 2.00000 121 -7.4381 2.00000 122 -7.4244 2.00000 123 -7.3619 2.00000 124 -7.2666 2.00000 125 -7.0256 2.00000 126 -7.0227 2.00000 127 -6.8554 2.00000 128 -6.7815 2.00000 129 -6.7212 2.00000 130 -6.7181 2.00000 131 -6.6288 2.00000 132 -6.5896 2.00000 133 -6.5535 2.00000 134 -6.5091 2.00000 135 -6.5084 2.00000 136 -6.4200 2.00000 137 -6.3147 2.00000 138 -6.3089 2.00000 139 -6.3035 2.00000 140 -6.2855 2.00000 141 -6.2444 2.00000 142 -6.1962 2.00000 143 -6.1487 2.00000 144 -6.1306 2.00000 145 -5.9776 2.00000 146 -5.8952 2.00000 147 -5.7370 2.00000 148 -5.7347 2.00000 149 -5.6647 2.00000 150 -5.5971 2.00000 151 -5.5371 2.00000 152 -5.4302 2.00000 153 -5.3548 2.00000 154 -5.2667 2.00000 155 -5.0357 2.00000 156 -4.9982 2.00000 157 -4.8637 2.00000 158 -4.8475 2.00000 159 -4.7394 2.00000 160 -4.6466 2.00000 161 -4.6122 2.00000 162 -4.5478 2.00000 163 -4.5047 2.00000 164 -4.3581 2.00000 165 -4.3343 2.00000 166 -4.2234 2.00000 167 -4.0988 2.00000 168 -3.9588 2.00000 169 -3.9150 2.00000 170 -3.8280 2.00000 171 -3.6704 2.00000 172 -3.6378 2.00000 173 -3.5534 2.00000 174 -3.4784 2.00000 175 -3.4636 2.00000 176 -3.4459 2.00000 177 -3.4402 2.00000 178 -3.4189 2.00000 179 -3.3774 2.00000 180 -3.3549 2.00000 181 -3.2079 2.00000 182 -3.1651 2.00000 183 -3.1612 2.00000 184 -3.1583 2.00000 185 -3.1234 2.00000 186 -3.1232 2.00000 187 -3.0857 2.00000 188 -3.0699 2.00000 189 -3.0657 2.00000 190 -3.0580 2.00000 191 -3.0390 2.00000 192 -3.0201 2.00000 193 -3.0005 2.00000 194 -2.9888 2.00000 195 -2.9160 2.00000 196 -2.8329 2.00000 197 -2.8292 2.00000 198 -2.7683 2.00000 199 -2.7670 2.00000 200 -2.7484 2.00000 201 -2.6880 2.00000 202 -2.6838 2.00000 203 -2.6755 2.00000 204 -2.6645 2.00000 205 -2.6579 2.00000 206 -2.5896 2.00000 207 -2.5609 2.00000 208 -2.5582 2.00000 209 -2.4425 2.00000 210 -2.4359 2.00000 211 -2.4309 2.00000 212 -2.3755 2.00000 213 -2.3372 2.00000 214 -2.3369 2.00000 215 -2.3071 2.00000 216 -2.2492 2.00000 217 -2.2174 2.00000 218 -2.2168 2.00000 219 -2.1778 2.00000 220 -2.1385 2.00000 221 -2.0673 2.00000 222 -2.0179 2.00000 223 -2.0146 2.00000 224 -1.9006 2.00000 225 -1.8862 2.00000 226 -1.8795 2.00000 227 -1.8488 2.00000 228 -1.8124 2.00000 229 -1.7453 2.00000 230 -1.6888 2.00000 231 -1.6470 2.00000 232 -1.6267 2.00000 233 -1.6152 2.00000 234 -1.6075 2.00000 235 -1.6063 2.00000 236 -1.5698 2.00000 237 -1.5553 2.00000 238 -1.4950 2.00000 239 -1.4627 2.00000 240 -1.4461 2.00000 241 -1.3843 2.00000 242 -1.3611 2.00000 243 -1.3313 2.00000 244 -1.3166 2.00000 245 -1.1993 2.00000 246 -1.1929 2.00000 247 -1.1113 2.00000 248 -1.1004 2.00000 249 -1.0766 2.00000 250 -1.0680 2.00000 251 -1.0527 2.00000 252 -1.0448 2.00000 253 -1.0335 2.00000 254 -1.0166 2.00000 255 -1.0096 2.00000 256 -0.9826 2.00000 257 -0.9001 2.00000 258 -0.8964 2.00000 259 -0.8948 2.00000 260 -0.8874 2.00000 261 -0.8640 2.00000 262 -0.8241 2.00000 263 -0.8127 2.00000 264 -0.8108 2.00000 265 -0.8044 2.00000 266 -0.7884 2.00000 267 -0.7873 2.00000 268 -0.7707 2.00000 269 -0.7339 2.00000 270 -0.7225 2.00000 271 -0.7078 2.00000 272 -0.6941 2.00000 273 -0.6603 2.00000 274 -0.6443 2.00000 275 -0.5978 2.00000 276 -0.5564 2.00000 277 -0.5283 2.00000 278 -0.5105 2.00000 279 -0.4822 2.00000 280 -0.4520 2.00000 281 5.0161 0.00000 282 5.1513 0.00000 283 5.5988 0.00000 284 5.7135 0.00000 285 5.7710 0.00000 286 6.0207 0.00000 287 6.4306 0.00000 288 6.4921 0.00000 289 6.6271 0.00000 290 6.7312 0.00000 291 6.9796 0.00000 292 7.0636 0.00000 293 7.1277 0.00000 294 7.1630 0.00000 295 7.2127 0.00000 296 7.2472 0.00000 297 7.3519 0.00000 298 7.3716 0.00000 299 7.4453 0.00000 300 7.4768 0.00000 301 7.5898 0.00000 302 7.6591 0.00000 303 7.6838 0.00000 304 7.7304 0.00000 305 7.7322 0.00000 306 7.8000 0.00000 307 7.8677 0.00000 308 7.8719 0.00000 309 7.8989 0.00000 310 7.9249 0.00000 311 7.9683 0.00000 312 7.9809 0.00000 313 8.0361 0.00000 314 8.0457 0.00000 315 8.0519 0.00000 316 8.0662 0.00000 317 8.1031 0.00000 318 8.1683 0.00000 319 8.1807 0.00000 320 8.2013 0.00000 321 8.2390 0.00000 322 8.2680 0.00000 323 8.3013 0.00000 324 8.3054 0.00000 325 8.4072 0.00000 326 8.4937 0.00000 327 8.5419 0.00000 328 8.5670 0.00000 329 8.6055 0.00000 330 8.6056 0.00000 331 8.6253 0.00000 332 8.6770 0.00000 333 8.6900 0.00000 334 8.6927 0.00000 335 8.7139 0.00000 336 8.7146 0.00000 337 8.7390 0.00000 338 8.8203 0.00000 339 8.8205 0.00000 340 8.8545 0.00000 341 8.9704 0.00000 342 9.0313 0.00000 343 9.0615 0.00000 344 9.0986 0.00000 345 9.1009 0.00000 346 9.1296 0.00000 347 9.1623 0.00000 348 9.1744 0.00000 349 9.1784 0.00000 350 9.1806 0.00000 351 9.2209 0.00000 352 9.2374 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.148 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.148 -2.159 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.729 -0.000 -0.000 -16.483 -0.000 -0.000 -0.000 -0.001 -0.000 -16.732 0.001 -0.000 -16.486 0.001 -0.002 -0.003 -0.000 0.001 -16.730 -0.000 0.001 -16.485 -0.000 -0.000 -16.483 -0.000 -0.000 -16.233 -0.000 -0.000 -0.000 -0.001 -0.000 -16.486 0.001 -0.000 -16.236 0.001 -0.002 -0.003 -0.000 0.001 -16.485 -0.000 0.001 -16.235 -0.000 -0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.009 -0.051 0.000 0.010 0.052 0.000 0.000 0.001 -0.001 0.000 -0.006 0.222 0.000 0.071 0.093 0.000 -0.064 -0.064 0.000 0.000 0.001 -0.000 -0.000 0.000 0.000 3.376 0.000 0.000 -1.346 0.000 0.000 0.044 0.010 0.000 0.000 0.000 -0.009 0.071 0.000 3.259 0.007 0.000 -1.266 0.006 0.000 0.000 0.033 -0.007 -0.011 -0.051 0.093 0.000 0.007 3.307 0.000 0.006 -1.297 0.000 0.000 -0.030 -0.019 0.008 0.000 0.000 -1.346 0.000 0.000 1.328 0.000 0.000 -0.034 -0.009 0.000 0.000 0.000 0.010 -0.064 0.000 -1.266 0.006 0.000 1.281 -0.018 0.000 0.000 -0.027 0.010 0.010 0.052 -0.064 0.000 0.006 -1.297 0.000 -0.018 1.298 0.000 0.000 0.024 0.017 -0.003 0.000 0.000 0.044 0.000 0.000 -0.034 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.033 -0.030 0.000 -0.027 0.024 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.007 -0.019 0.000 0.010 0.017 0.000 0.000 0.002 0.003 -0.001 0.000 -0.000 0.000 -0.011 0.008 0.000 0.010 -0.003 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2955183 Edisp (eV): -12.17703 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1144.65826 1144.65826 1144.65826 Ewald -5077.16092 -7881.37793 -7955.24954 -0.00000 0.00000 216.77772 Hartree 5871.06978 3987.61552 4256.52417 -0.00003 -0.00001 203.85987 E(xc) -2507.78783 -2513.15561 -2514.18032 0.00015 0.00001 0.47922 Local -8972.05500 -4509.57950 -4753.18921 0.00189 0.00007 -433.49147 n-local -688.58752 -694.73447 -700.27592 -0.01235 -0.00116 -0.38147 augment 152.14581 165.92737 167.74239 -0.00196 -0.00019 1.59651 Kinetic 10088.25495 10313.68804 10365.62746 0.06204 0.00649 10.77731 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.02319 -13.22470 -14.08427 -0.00000 0.00000 -0.00487 ------------------------------------------------------------------------------------- Total -2.48567 -0.18303 -2.42699 0.00000 0.00000 -0.38717 in kB -2.64000 -0.19439 -2.57768 0.00000 0.00000 -0.41121 external pressure = -1.80 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1508.51 direct lattice vectors reciprocal lattice vectors 19.498531200 0.000000000 0.094487209 0.051265980 -0.060813363 0.004113679 9.749265600 8.221877110 0.047243605 0.000000000 0.121626727 0.000000000 -0.754759799 0.000000000 9.406056523 -0.000514985 0.000000000 0.106273156 length of vectors 19.498760135 12.753418165 9.436289614 0.079645390 0.121626727 0.106274404 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.139E+03 0.118E-05 0.519E+02 0.138E+03 0.514E-11 -.522E+02 0.125E+01 0.000E+00 0.293E+00 -.103E-01 -.524E-07 -.395E-02 0.139E+03 -.118E-05 -.519E+02 -.138E+03 -.528E-11 0.522E+02 -.125E+01 0.000E+00 -.293E+00 0.103E-01 0.524E-07 0.395E-02 -.146E+03 -.326E-05 0.607E+02 0.145E+03 -.443E-11 -.606E+02 0.104E+01 0.000E+00 -.893E-01 0.654E-02 0.176E-06 0.558E-03 0.146E+03 0.326E-05 -.607E+02 -.145E+03 0.440E-11 0.606E+02 -.104E+01 0.000E+00 0.893E-01 -.654E-02 -.176E-06 -.558E-03 -.347E+02 -.856E+02 -.661E+02 0.342E+02 0.847E+02 0.665E+02 0.466E+00 0.855E+00 -.223E+00 -.684E-02 -.387E-03 0.565E-02 0.347E+02 -.856E+02 0.661E+02 -.342E+02 0.847E+02 -.665E+02 -.466E+00 0.855E+00 0.223E+00 0.684E-02 -.387E-03 -.565E-02 0.347E+02 0.856E+02 0.661E+02 -.342E+02 -.847E+02 -.665E+02 -.466E+00 -.855E+00 0.223E+00 0.684E-02 0.387E-03 -.565E-02 -.347E+02 0.856E+02 -.661E+02 0.342E+02 -.847E+02 0.665E+02 0.466E+00 -.855E+00 -.223E+00 -.684E-02 0.387E-03 0.565E-02 -.453E-14 -.296E-14 -.274E-11 0.466E-14 -.411E-14 -.805E-14 0.103E-24 0.000E+00 0.000E+00 0.241E-12 0.505E-12 0.188E-12 -.719E-13 0.114E-12 0.289E-13 -.241E-13 -.199E-14 -.519E-14 -.186E-23 0.000E+00 0.000E+00 -.904E-13 -.154E-12 0.587E-13 -.615E-13 -.238E-13 -.247E-13 -.910E-14 0.544E-14 0.126E-14 -.351E-23 0.000E+00 -.171E-23 0.115E-12 0.199E-12 0.824E-12 -.809E-12 -.146E-12 0.217E-11 0.583E-14 0.111E-15 -.166E-13 0.403E-23 0.000E+00 0.000E+00 -.357E-12 0.287E-12 -.295E-12 0.901E-02 0.246E+01 -.202E+01 -.174E+00 -.205E+01 0.167E+01 0.180E+00 -.288E+00 0.315E+00 0.485E-03 0.311E-02 -.149E-02 -.901E-02 0.246E+01 0.202E+01 0.174E+00 -.205E+01 -.167E+01 -.180E+00 -.288E+00 -.315E+00 -.485E-03 0.311E-02 0.149E-02 -.901E-02 -.246E+01 0.202E+01 0.174E+00 0.205E+01 -.167E+01 -.180E+00 0.288E+00 -.315E+00 -.485E-03 -.311E-02 0.149E-02 0.901E-02 -.246E+01 -.202E+01 -.174E+00 0.205E+01 0.167E+01 0.180E+00 0.288E+00 0.315E+00 0.485E-03 -.311E-02 -.149E-02 -.479E+02 -.400E+01 0.565E+00 0.467E+02 0.257E+01 -.117E+01 0.122E+01 0.144E+01 0.698E+00 -.645E-02 0.437E-02 -.146E-02 0.479E+02 -.400E+01 -.565E+00 -.467E+02 0.257E+01 0.117E+01 -.122E+01 0.144E+01 -.698E+00 0.645E-02 0.437E-02 0.146E-02 0.479E+02 0.400E+01 -.565E+00 -.467E+02 -.257E+01 0.117E+01 -.122E+01 -.144E+01 -.698E+00 0.645E-02 -.437E-02 0.146E-02 -.479E+02 0.400E+01 0.565E+00 0.467E+02 -.257E+01 -.117E+01 0.122E+01 -.144E+01 0.698E+00 -.645E-02 -.437E-02 -.146E-02 0.532E+02 0.586E+01 0.682E+01 -.554E+02 -.491E+01 -.563E+01 0.205E+01 -.833E+00 -.133E+01 0.344E-03 0.710E-02 -.638E-04 -.532E+02 0.586E+01 -.682E+01 0.554E+02 -.491E+01 0.563E+01 -.205E+01 -.833E+00 0.133E+01 -.343E-03 0.710E-02 0.638E-04 -.532E+02 -.586E+01 -.682E+01 0.554E+02 0.491E+01 0.563E+01 -.205E+01 0.833E+00 0.133E+01 -.344E-03 -.710E-02 0.638E-04 0.532E+02 -.586E+01 0.682E+01 -.554E+02 0.491E+01 -.563E+01 0.205E+01 0.833E+00 -.133E+01 0.343E-03 -.710E-02 -.638E-04 0.937E+01 -.237E-06 -.571E+02 -.964E+01 0.318E-12 0.573E+02 0.225E+00 0.000E+00 -.200E+00 0.327E-02 0.141E-06 -.318E-02 -.937E+01 0.237E-06 0.571E+02 0.964E+01 -.215E-12 -.573E+02 -.225E+00 0.000E+00 0.200E+00 -.327E-02 -.141E-06 0.318E-02 0.536E+01 0.309E-05 0.777E+02 -.535E+01 -.875E-11 -.782E+02 -.774E-01 0.000E+00 0.514E+00 0.185E-02 0.115E-06 0.288E-02 -.536E+01 -.309E-05 -.777E+02 0.535E+01 0.884E-11 0.782E+02 0.774E-01 0.000E+00 -.514E+00 -.185E-02 -.115E-06 -.288E-02 0.940E+01 -.789E+02 0.311E+02 -.948E+01 0.791E+02 -.315E+02 0.149E+00 -.857E-01 0.386E+00 -.517E-02 -.569E-03 -.111E-02 -.940E+01 -.789E+02 -.311E+02 0.948E+01 0.791E+02 0.315E+02 -.149E+00 -.857E-01 -.386E+00 0.517E-02 -.569E-03 0.111E-02 -.940E+01 0.789E+02 -.311E+02 0.948E+01 -.791E+02 0.315E+02 -.149E+00 0.857E-01 -.386E+00 0.517E-02 0.569E-03 0.111E-02 0.940E+01 0.789E+02 0.311E+02 -.948E+01 -.791E+02 -.315E+02 0.149E+00 0.857E-01 0.386E+00 -.517E-02 0.569E-03 -.111E-02 0.145E+02 -.187E+03 0.116E+03 -.249E+02 0.221E+03 -.139E+03 0.104E+02 -.342E+02 0.225E+02 -.394E-02 0.146E-01 -.172E-02 -.145E+02 -.187E+03 -.116E+03 0.249E+02 0.221E+03 0.139E+03 -.104E+02 -.342E+02 -.225E+02 0.394E-02 0.146E-01 0.172E-02 -.145E+02 0.187E+03 -.116E+03 0.249E+02 -.221E+03 0.139E+03 -.104E+02 0.342E+02 -.225E+02 0.394E-02 -.146E-01 0.172E-02 0.145E+02 0.187E+03 0.116E+03 -.249E+02 -.221E+03 -.139E+03 0.104E+02 0.342E+02 0.225E+02 -.394E-02 -.146E-01 -.172E-02 0.995E+01 0.194E+03 0.126E+03 -.191E+02 -.228E+03 -.151E+03 0.909E+01 0.340E+02 0.257E+02 -.350E-02 0.342E-02 -.908E-02 -.995E+01 0.194E+03 -.126E+03 0.191E+02 -.228E+03 0.151E+03 -.909E+01 0.340E+02 -.257E+02 0.350E-02 0.342E-02 0.908E-02 -.995E+01 -.194E+03 -.126E+03 0.191E+02 0.228E+03 0.151E+03 -.909E+01 -.340E+02 -.257E+02 0.350E-02 -.342E-02 0.908E-02 0.995E+01 -.194E+03 0.126E+03 -.191E+02 0.228E+03 -.151E+03 0.909E+01 -.340E+02 0.257E+02 -.350E-02 -.342E-02 -.908E-02 0.312E+02 0.258E+02 -.214E+03 -.430E+02 -.310E+02 0.254E+03 0.119E+02 0.536E+01 -.392E+02 -.371E-02 0.561E-02 0.562E-02 -.312E+02 0.258E+02 0.214E+03 0.430E+02 -.310E+02 -.254E+03 -.119E+02 0.536E+01 0.392E+02 0.371E-02 0.561E-02 -.562E-02 -.312E+02 -.258E+02 0.214E+03 0.430E+02 0.310E+02 -.254E+03 -.119E+02 -.536E+01 0.392E+02 0.371E-02 -.561E-02 -.562E-02 0.312E+02 -.258E+02 -.214E+03 -.430E+02 0.310E+02 0.254E+03 0.119E+02 -.536E+01 -.392E+02 -.371E-02 -.561E-02 0.562E-02 -.233E+01 -.210E+03 0.876E+02 -.572E+01 0.246E+03 -.103E+03 0.814E+01 -.362E+02 0.148E+02 -.641E-02 0.776E-02 -.292E-02 0.233E+01 -.210E+03 -.876E+02 0.572E+01 0.246E+03 0.103E+03 -.814E+01 -.362E+02 -.148E+02 0.641E-02 0.776E-02 0.292E-02 0.233E+01 0.210E+03 -.876E+02 0.572E+01 -.246E+03 0.103E+03 -.814E+01 0.362E+02 -.148E+02 0.641E-02 -.776E-02 0.292E-02 -.233E+01 0.210E+03 0.876E+02 -.572E+01 -.246E+03 -.103E+03 0.814E+01 0.362E+02 0.148E+02 -.641E-02 -.776E-02 -.292E-02 0.105E+02 0.201E+03 0.101E+03 -.202E+02 -.235E+03 -.117E+03 0.979E+01 0.341E+02 0.163E+02 -.373E-03 -.363E-02 0.433E-03 -.105E+02 0.201E+03 -.101E+03 0.202E+02 -.235E+03 0.117E+03 -.979E+01 0.341E+02 -.163E+02 0.372E-03 -.363E-02 -.433E-03 -.105E+02 -.201E+03 -.101E+03 0.202E+02 0.235E+03 0.117E+03 -.979E+01 -.341E+02 -.163E+02 0.373E-03 0.363E-02 -.433E-03 0.105E+02 -.201E+03 0.101E+03 -.202E+02 0.235E+03 -.117E+03 0.979E+01 -.341E+02 0.163E+02 -.372E-03 0.363E-02 0.433E-03 0.204E+02 -.142E+02 -.210E+03 -.316E+02 0.184E+02 0.247E+03 0.112E+02 -.422E+01 -.366E+02 -.223E-03 0.109E-01 0.865E-03 -.204E+02 -.142E+02 0.210E+03 0.316E+02 0.184E+02 -.247E+03 -.112E+02 -.422E+01 0.366E+02 0.224E-03 0.109E-01 -.865E-03 -.204E+02 0.142E+02 0.210E+03 0.316E+02 -.184E+02 -.247E+03 -.112E+02 0.422E+01 0.366E+02 0.223E-03 -.109E-01 -.865E-03 0.204E+02 0.142E+02 -.210E+03 -.316E+02 -.184E+02 0.247E+03 0.112E+02 0.422E+01 -.366E+02 -.224E-03 -.109E-01 0.865E-03 -.244E+03 -.489E+02 -.868E+01 0.284E+03 0.553E+02 0.122E+02 -.399E+02 -.641E+01 -.347E+01 -.569E-02 0.805E-03 0.598E-03 0.244E+03 -.489E+02 0.868E+01 -.284E+03 0.553E+02 -.122E+02 0.399E+02 -.641E+01 0.347E+01 0.569E-02 0.806E-03 -.598E-03 0.244E+03 0.489E+02 0.868E+01 -.284E+03 -.553E+02 -.122E+02 0.399E+02 0.641E+01 0.347E+01 0.569E-02 -.805E-03 -.598E-03 -.244E+03 0.489E+02 -.868E+01 0.284E+03 -.553E+02 0.122E+02 -.399E+02 0.641E+01 -.347E+01 -.569E-02 -.806E-03 0.598E-03 -.275E+03 0.192E+02 0.609E+00 0.321E+03 -.198E+02 0.673E+00 -.465E+02 0.618E+00 -.131E+01 0.987E-03 0.446E-02 0.318E-03 0.275E+03 0.192E+02 -.609E+00 -.321E+03 -.198E+02 -.673E+00 0.465E+02 0.618E+00 0.131E+01 -.988E-03 0.446E-02 -.318E-03 0.275E+03 -.192E+02 -.609E+00 -.321E+03 0.198E+02 -.673E+00 0.465E+02 -.618E+00 0.131E+01 -.987E-03 -.446E-02 -.318E-03 -.275E+03 -.192E+02 0.609E+00 0.321E+03 0.198E+02 0.673E+00 -.465E+02 -.618E+00 -.131E+01 0.988E-03 -.446E-02 0.318E-03 -.105E+02 -.690E-05 -.104E+03 -.272E+01 0.127E-11 0.690E+02 0.132E+02 0.000E+00 0.354E+02 0.838E-03 0.160E-06 -.728E-02 0.105E+02 0.690E-05 0.104E+03 0.272E+01 -.127E-11 -.690E+02 -.132E+02 0.000E+00 -.354E+02 -.838E-03 -.160E-06 0.728E-02 0.211E+02 0.870E-05 -.827E+02 -.226E+02 0.874E-13 0.472E+02 0.153E+01 0.000E+00 0.352E+02 -.562E-03 0.339E-06 -.396E-02 -.211E+02 -.870E-05 0.827E+02 0.226E+02 -.106E-12 -.472E+02 -.153E+01 0.000E+00 -.352E+02 0.562E-03 -.339E-06 0.396E-02 0.270E+02 0.556E+02 0.272E+01 -.315E+02 -.212E+02 -.110E+02 0.465E+01 -.343E+02 0.835E+01 0.414E-02 0.532E-02 0.463E-02 -.270E+02 0.556E+02 -.272E+01 0.315E+02 -.212E+02 0.110E+02 -.465E+01 -.343E+02 -.835E+01 -.414E-02 0.532E-02 -.463E-02 -.270E+02 -.556E+02 -.272E+01 0.315E+02 0.212E+02 0.110E+02 -.465E+01 0.343E+02 -.835E+01 -.414E-02 -.532E-02 -.463E-02 0.270E+02 -.556E+02 0.272E+01 -.315E+02 0.212E+02 -.110E+02 0.465E+01 0.343E+02 0.835E+01 0.414E-02 -.532E-02 0.463E-02 -.102E+02 -.924E+02 0.113E+03 -.734E+01 0.683E+02 -.140E+03 0.175E+02 0.240E+02 0.270E+02 -.130E-02 -.200E-02 0.412E-03 0.102E+02 -.924E+02 -.113E+03 0.734E+01 0.683E+02 0.140E+03 -.175E+02 0.240E+02 -.270E+02 0.130E-02 -.200E-02 -.412E-03 0.102E+02 0.924E+02 -.113E+03 0.734E+01 -.683E+02 0.140E+03 -.175E+02 -.240E+02 -.270E+02 0.130E-02 0.200E-02 -.412E-03 -.102E+02 0.924E+02 0.113E+03 -.734E+01 -.683E+02 -.140E+03 0.175E+02 -.240E+02 0.270E+02 -.130E-02 0.200E-02 0.412E-03 -.274E+02 0.745E+02 0.117E+03 0.211E+02 -.416E+02 -.140E+03 0.605E+01 -.331E+02 0.226E+02 -.166E-02 0.119E-01 0.846E-02 0.274E+02 0.745E+02 -.117E+03 -.211E+02 -.416E+02 0.140E+03 -.605E+01 -.331E+02 -.226E+02 0.166E-02 0.119E-01 -.846E-02 0.274E+02 -.745E+02 -.117E+03 -.211E+02 0.416E+02 0.140E+03 -.605E+01 0.331E+02 -.226E+02 0.166E-02 -.119E-01 -.846E-02 -.274E+02 -.745E+02 0.117E+03 0.211E+02 0.416E+02 -.140E+03 0.605E+01 0.331E+02 0.226E+02 -.166E-02 -.119E-01 0.846E-02 -.185E+02 0.414E+02 -.371E+02 0.398E+02 -.197E+02 0.506E+02 -.212E+02 -.217E+02 -.134E+02 -.545E-03 0.574E-02 -.365E-02 0.185E+02 0.414E+02 0.371E+02 -.398E+02 -.197E+02 -.506E+02 0.212E+02 -.217E+02 0.134E+02 0.546E-03 0.574E-02 0.365E-02 0.185E+02 -.414E+02 0.371E+02 -.398E+02 0.197E+02 -.506E+02 0.212E+02 0.217E+02 0.134E+02 0.545E-03 -.574E-02 0.365E-02 -.185E+02 -.414E+02 -.371E+02 0.398E+02 0.197E+02 0.506E+02 -.212E+02 0.217E+02 -.134E+02 -.546E-03 -.574E-02 -.365E-02 0.790E+01 0.958E-05 -.542E+02 -.353E+02 0.760E-11 0.333E+02 0.273E+02 0.271E-19 0.208E+02 -.630E-02 0.121E-06 0.138E-02 -.790E+01 -.958E-05 0.542E+02 0.353E+02 -.764E-11 -.333E+02 -.273E+02 -.271E-19 -.208E+02 0.630E-02 -.121E-06 -.138E-02 -.745E+02 -.747E-05 -.365E+02 0.823E+02 0.169E-12 0.379E+02 -.775E+01 0.169E-20 -.136E+01 0.519E-03 -.246E-08 -.135E-02 0.745E+02 0.747E-05 0.365E+02 -.823E+02 -.165E-12 -.379E+02 0.775E+01 -.169E-20 0.136E+01 -.519E-03 0.246E-08 0.135E-02 0.335E+02 -.200E-05 -.886E+02 -.375E+02 0.157E-12 0.959E+02 0.418E+01 0.000E+00 -.722E+01 -.749E-04 0.145E-07 -.138E-02 -.335E+02 0.200E-05 0.886E+02 0.375E+02 -.154E-12 -.959E+02 -.418E+01 0.000E+00 0.722E+01 0.749E-04 -.145E-07 0.138E-02 -.453E+02 0.437E-05 -.350E+02 0.515E+02 0.586E-12 0.373E+02 -.610E+01 0.000E+00 -.242E+01 -.169E-02 0.580E-07 -.791E-03 0.453E+02 -.437E-05 0.350E+02 -.515E+02 -.595E-12 -.373E+02 0.610E+01 0.000E+00 0.242E+01 0.169E-02 -.580E-07 0.791E-03 0.554E+02 0.827E-06 -.823E+02 -.612E+02 0.223E-12 0.892E+02 0.550E+01 0.000E+00 -.658E+01 -.103E-04 0.686E-07 -.312E-03 -.554E+02 -.827E-06 0.823E+02 0.612E+02 -.247E-12 -.892E+02 -.550E+01 0.000E+00 0.658E+01 0.103E-04 -.686E-07 0.312E-03 -.390E+02 0.309E+02 -.459E+02 0.438E+02 -.331E+02 0.508E+02 -.476E+01 0.224E+01 -.488E+01 0.714E-03 0.433E-03 0.798E-03 0.390E+02 0.309E+02 0.459E+02 -.438E+02 -.331E+02 -.508E+02 0.476E+01 0.224E+01 0.488E+01 -.714E-03 0.433E-03 -.798E-03 0.390E+02 -.309E+02 0.459E+02 -.438E+02 0.331E+02 -.508E+02 0.476E+01 -.224E+01 0.488E+01 -.714E-03 -.433E-03 -.798E-03 -.390E+02 -.309E+02 -.459E+02 0.438E+02 0.331E+02 0.508E+02 -.476E+01 -.224E+01 -.488E+01 0.714E-03 -.433E-03 0.798E-03 0.437E+02 0.678E+02 0.213E+02 -.484E+02 -.743E+02 -.234E+02 0.457E+01 0.630E+01 0.203E+01 0.915E-03 0.108E-02 0.660E-03 -.437E+02 0.678E+02 -.213E+02 0.484E+02 -.743E+02 0.234E+02 -.457E+01 0.630E+01 -.203E+01 -.915E-03 0.108E-02 -.660E-03 -.437E+02 -.678E+02 -.213E+02 0.484E+02 0.743E+02 0.234E+02 -.457E+01 -.630E+01 -.203E+01 -.915E-03 -.108E-02 -.660E-03 0.437E+02 -.678E+02 0.213E+02 -.484E+02 0.743E+02 -.234E+02 0.457E+01 -.630E+01 0.203E+01 0.915E-03 -.108E-02 0.660E-03 -.695E+02 -.313E+02 0.174E+02 0.768E+02 0.326E+02 -.180E+02 -.737E+01 -.129E+01 0.658E+00 -.970E-03 -.289E-03 -.157E-03 0.695E+02 -.313E+02 -.174E+02 -.768E+02 0.326E+02 0.180E+02 0.737E+01 -.129E+01 -.658E+00 0.971E-03 -.289E-03 0.157E-03 0.695E+02 0.313E+02 -.174E+02 -.768E+02 -.326E+02 0.180E+02 0.737E+01 0.129E+01 -.658E+00 0.970E-03 0.289E-03 0.157E-03 -.695E+02 0.313E+02 0.174E+02 0.768E+02 -.326E+02 -.180E+02 -.737E+01 0.129E+01 0.658E+00 -.971E-03 0.289E-03 -.157E-03 0.221E+02 -.551E+02 -.216E+02 -.256E+02 0.606E+02 0.271E+02 0.351E+01 -.530E+01 -.532E+01 0.146E-03 -.525E-05 -.253E-03 -.221E+02 -.551E+02 0.216E+02 0.256E+02 0.606E+02 -.271E+02 -.351E+01 -.530E+01 0.532E+01 -.146E-03 -.531E-05 0.253E-03 -.221E+02 0.551E+02 0.216E+02 0.256E+02 -.606E+02 -.271E+02 -.351E+01 0.530E+01 0.532E+01 -.146E-03 0.525E-05 0.253E-03 0.221E+02 0.551E+02 -.216E+02 -.256E+02 -.606E+02 0.271E+02 0.351E+01 0.530E+01 -.532E+01 0.146E-03 0.531E-05 -.253E-03 -.664E+02 0.504E+02 0.197E+02 0.732E+02 -.547E+02 -.203E+02 -.680E+01 0.426E+01 0.562E+00 0.443E-03 0.130E-02 0.992E-03 0.664E+02 0.504E+02 -.197E+02 -.732E+02 -.547E+02 0.203E+02 0.680E+01 0.426E+01 -.562E+00 -.444E-03 0.130E-02 -.992E-03 0.664E+02 -.504E+02 -.197E+02 -.732E+02 0.547E+02 0.203E+02 0.680E+01 -.426E+01 -.562E+00 -.443E-03 -.130E-02 -.992E-03 -.664E+02 -.504E+02 0.197E+02 0.732E+02 0.547E+02 -.203E+02 -.680E+01 -.426E+01 0.562E+00 0.444E-03 -.130E-02 0.992E-03 0.431E+02 0.485E+02 -.113E+02 -.485E+02 -.528E+02 0.157E+02 0.545E+01 0.426E+01 -.429E+01 -.165E-03 0.166E-02 0.138E-02 -.431E+02 0.485E+02 0.113E+02 0.485E+02 -.528E+02 -.157E+02 -.545E+01 0.426E+01 0.429E+01 0.165E-03 0.166E-02 -.139E-02 -.431E+02 -.485E+02 0.113E+02 0.485E+02 0.528E+02 -.157E+02 -.545E+01 -.426E+01 0.429E+01 0.165E-03 -.166E-02 -.138E-02 0.431E+02 -.485E+02 -.113E+02 -.485E+02 0.528E+02 0.157E+02 0.545E+01 -.426E+01 -.429E+01 -.165E-03 -.166E-02 0.139E-02 -.286E+01 0.826E+02 -.226E+01 0.356E+01 -.904E+02 0.151E+01 -.717E+00 0.774E+01 0.765E+00 0.371E-03 0.933E-03 -.641E-03 0.286E+01 0.826E+02 0.226E+01 -.356E+01 -.904E+02 -.151E+01 0.717E+00 0.774E+01 -.765E+00 -.371E-03 0.933E-03 0.641E-03 0.286E+01 -.826E+02 0.226E+01 -.356E+01 0.904E+02 -.151E+01 0.717E+00 -.774E+01 -.765E+00 -.371E-03 -.933E-03 0.641E-03 -.286E+01 -.826E+02 -.226E+01 0.356E+01 0.904E+02 0.151E+01 -.717E+00 -.774E+01 0.765E+00 0.371E-03 -.933E-03 -.641E-03 0.444E+02 -.122E+02 0.194E+02 -.511E+02 0.141E+02 -.231E+02 0.673E+01 -.200E+01 0.369E+01 -.373E-03 0.150E-02 -.829E-03 -.444E+02 -.122E+02 -.194E+02 0.511E+02 0.141E+02 0.231E+02 -.673E+01 -.200E+01 -.369E+01 0.373E-03 0.150E-02 0.829E-03 -.444E+02 0.122E+02 -.194E+02 0.511E+02 -.141E+02 0.231E+02 -.673E+01 0.200E+01 -.369E+01 0.373E-03 -.150E-02 0.829E-03 0.444E+02 0.122E+02 0.194E+02 -.511E+02 -.141E+02 -.231E+02 0.673E+01 0.200E+01 0.369E+01 -.373E-03 -.150E-02 -.829E-03 -.613E+02 0.377E-05 0.198E+02 0.684E+02 0.845E-12 -.226E+02 -.704E+01 0.000E+00 0.289E+01 -.120E-02 0.605E-07 0.485E-03 0.613E+02 -.377E-05 -.198E+02 -.684E+02 -.832E-12 0.226E+02 0.704E+01 0.000E+00 -.289E+01 0.120E-02 -.605E-07 -.485E-03 0.705E+01 0.750E-06 -.806E+02 -.701E+01 0.103E-11 0.890E+02 0.140E+00 0.000E+00 -.822E+01 -.915E-03 -.467E-07 0.782E-03 -.705E+01 -.750E-06 0.806E+02 0.701E+01 -.104E-11 -.890E+02 -.140E+00 0.000E+00 0.822E+01 0.915E-03 0.467E-07 -.782E-03 ----------------------------------------------------------------------------------------------- -.101E-09 -.174E-09 -.259E-09 0.333E-12 -.550E-12 -.171E-12 0.441E-14 -.622E-14 -.249E-13 0.297E-11 0.227E-10 -.108E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.22922 0.00000 4.02121 -0.000290 -0.000000 0.034722 5.51456 0.00000 5.47934 0.000290 -0.000000 -0.034722 3.08120 0.00000 8.84068 0.012606 -0.000000 -0.033996 15.66258 0.00000 0.65986 -0.012606 -0.000000 0.033996 22.65796 5.04518 8.04437 -0.044712 0.013250 0.071438 15.58434 5.04518 1.55066 0.044712 0.013250 -0.071438 5.83508 3.17669 1.50341 0.044712 -0.013250 -0.071438 12.90870 3.17669 7.99713 -0.044712 -0.013250 0.071438 9.37189 0.00000 4.75027 -0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.49725 4.11094 4.72665 -0.000000 -0.000000 -0.000000 14.24652 4.11094 4.77389 -0.000000 -0.000000 -0.000000 19.29954 4.08429 2.42025 0.018878 0.149275 -0.049528 18.94276 4.08429 7.17478 -0.018878 0.149275 0.049528 9.19350 4.13758 7.12754 -0.018878 -0.149275 0.049528 9.55027 4.13758 2.37301 0.018878 -0.149275 -0.049528 21.00608 5.46670 4.96618 0.039093 0.006251 0.078706 17.23622 5.46670 4.62885 -0.039093 0.006251 -0.078706 7.48695 2.75518 4.58161 -0.039093 -0.006251 -0.078706 11.25682 2.75518 4.91894 0.039093 -0.006251 0.078706 16.81049 2.73332 9.35338 -0.158987 0.110092 -0.134579 21.43181 2.73332 0.24165 0.158987 0.110092 0.134579 11.68254 5.48856 0.19441 0.158987 -0.110092 0.134579 7.06123 5.48856 9.30614 -0.158987 -0.110092 -0.134579 3.90183 0.00000 2.60941 -0.045487 -0.000000 0.036687 14.84194 0.00000 6.89113 0.045487 -0.000000 -0.036687 2.17934 0.00000 5.81815 -0.068129 -0.000000 -0.025141 16.56443 0.00000 3.68240 0.068129 -0.000000 0.025141 22.85586 6.43245 1.40484 0.046453 0.012426 0.012055 15.38644 6.43245 8.19019 -0.046453 0.012426 -0.012055 5.63718 1.78943 8.14295 -0.046453 -0.012426 -0.012055 13.10659 1.78943 1.35760 0.046453 -0.012426 0.012055 20.22100 3.80388 8.73435 -0.025155 -0.068945 0.059653 18.02130 3.80388 0.86068 0.025155 -0.068945 -0.059653 8.27204 4.41800 0.81343 0.025155 0.068945 -0.059653 10.47173 4.41800 8.68711 -0.025155 0.068945 0.059653 20.59794 4.43439 4.00455 -0.054611 0.009654 -0.046697 17.64436 4.43439 5.59049 0.054611 0.009654 0.046697 7.89510 3.78749 5.54324 0.054611 -0.009654 0.046697 10.84868 3.78749 3.95730 -0.054611 -0.009654 -0.046697 20.45789 5.17416 6.31524 0.038459 0.089864 -0.045225 17.78441 5.17416 3.27979 -0.038459 0.089864 0.045225 8.03515 3.04772 3.23255 -0.038459 -0.089864 0.045225 10.70863 3.04772 6.26800 0.038459 -0.089864 -0.045225 20.57094 6.82195 4.52921 0.006767 0.047690 -0.107799 17.67136 6.82195 5.06582 -0.006767 0.047690 0.107799 7.92209 1.39992 5.01857 -0.006767 -0.047690 0.107799 10.82168 1.39992 4.48197 0.006767 -0.047690 -0.107799 20.17351 1.40855 9.17336 -0.019351 -0.084279 -0.034162 18.06879 1.40855 0.42167 0.019351 -0.084279 0.034162 8.31953 6.81333 0.37443 0.019351 0.084279 0.034162 10.42424 6.81333 9.12612 -0.019351 0.084279 -0.034162 20.89384 2.99685 1.62425 0.029737 -0.049154 -0.101750 17.34846 2.99685 7.97078 -0.029737 -0.049154 0.101750 7.59920 5.22502 7.92354 -0.029737 0.049154 0.101750 11.14457 5.22502 1.57700 0.029737 0.049154 -0.101750 22.49828 5.51093 5.06549 0.008768 -0.004051 0.034649 15.74402 5.51093 4.52954 -0.008768 -0.004051 -0.034649 5.99476 2.71095 4.48229 -0.008768 0.004051 -0.034649 12.74901 2.71095 5.01825 0.008768 0.004051 0.034649 3.40921 2.70794 0.18501 -0.167299 -0.053413 -0.010938 15.33456 2.70794 9.31554 0.167299 -0.053413 0.010938 25.08383 5.51394 9.36278 0.167299 0.053413 0.010938 13.15848 5.51394 0.23225 -0.167299 0.053413 -0.010938 0.64991 0.00000 2.09063 -0.035661 -0.000000 0.112985 18.09387 0.00000 7.40991 0.035661 -0.000000 -0.112985 9.69997 0.00000 6.87720 -0.046047 -0.000000 -0.370387 9.04380 0.00000 2.62334 0.046047 -0.000000 0.370387 3.63855 2.84192 6.16990 0.100800 0.152083 0.030870 15.10522 2.84192 3.33064 -0.100800 0.152083 -0.030870 24.85449 5.37996 3.37788 -0.100800 -0.152083 -0.030870 13.38781 5.37996 6.21715 0.100800 -0.152083 0.030870 19.88492 5.83000 1.52361 0.003353 -0.086268 -0.040390 18.35738 5.83000 8.07142 -0.003353 -0.086268 0.040390 8.60811 2.39188 8.02417 -0.003353 0.086268 0.040390 10.13566 2.39188 1.47637 0.003353 0.086268 -0.040390 19.43327 2.30883 6.26890 -0.161572 -0.112785 0.059179 18.80903 2.30883 3.32613 0.161572 -0.112785 -0.059179 9.05977 5.91305 3.27889 0.161572 0.112785 -0.059179 9.68400 5.91305 6.22166 -0.161572 0.112785 0.059179 3.57210 3.07175 3.21415 0.023056 -0.011014 0.095152 15.17168 3.07175 6.28640 -0.023056 -0.011014 -0.095152 24.92094 5.15013 6.33364 -0.023056 0.011014 -0.095152 13.32136 5.15013 3.26139 0.023056 0.011014 0.095152 11.98327 0.00000 7.96236 -0.071601 -0.000000 -0.050936 6.76050 0.00000 1.53819 0.071601 -0.000000 0.050936 1.62074 0.00000 2.28712 -0.012361 -0.000000 0.019673 17.12303 0.00000 7.21342 0.012361 -0.000000 -0.019673 0.17680 0.00000 2.94387 0.126266 -0.000000 0.069767 18.56697 0.00000 6.55667 -0.126266 -0.000000 -0.069767 10.63416 0.00000 7.28054 0.096971 -0.000000 -0.062363 8.10961 0.00000 2.22000 -0.096971 -0.000000 0.062363 9.08897 0.00000 7.62511 -0.276411 -0.000000 0.246539 9.65481 0.00000 1.87543 0.276411 -0.000000 -0.246539 4.29839 2.50556 6.84772 0.024396 0.014576 0.015804 14.44538 2.50556 2.65283 -0.024396 0.014576 -0.015804 24.19465 5.71632 2.70007 -0.024396 -0.014576 -0.015804 14.04765 5.71632 6.89496 0.024396 -0.014576 0.015804 3.09447 2.06125 5.93137 -0.120797 -0.131359 -0.072891 15.64930 2.06125 3.56918 0.120797 -0.131359 0.072891 25.39856 6.16062 3.61642 0.120797 0.131359 0.072891 12.84374 6.16062 5.97861 -0.120797 0.131359 -0.072891 20.85987 6.02088 1.46252 -0.059748 -0.054242 0.078495 17.38243 6.02088 8.13251 0.059748 -0.054242 -0.078495 7.63317 2.20100 8.08526 0.059748 0.054242 -0.078495 11.11061 2.20100 1.41528 -0.059748 0.054242 0.078495 19.49985 6.46679 2.15212 0.017155 0.197981 0.265433 18.74245 6.46679 7.44291 -0.017155 0.197981 -0.265433 8.99318 1.75509 7.39567 -0.017155 -0.197981 -0.265433 9.75059 1.75509 2.10488 0.017155 -0.197981 0.265433 20.25696 1.77615 6.22037 0.003941 0.025865 0.038546 17.98535 1.77615 3.37466 -0.003941 0.025865 -0.038546 8.23608 6.44573 3.32741 -0.003941 -0.025865 -0.038546 10.50769 6.44573 6.17313 0.003941 -0.025865 0.038546 18.79719 1.77178 6.78704 0.097883 -0.084251 0.096439 19.44511 1.77178 2.80799 -0.097883 -0.084251 -0.096439 9.69584 6.45010 2.76075 -0.097883 0.084251 -0.096439 9.04793 6.45010 6.73980 0.097883 0.084251 0.096439 3.65335 2.09238 3.11126 0.015684 0.029185 0.023480 15.09043 2.09238 6.38929 -0.015684 0.029185 -0.023480 24.83969 6.12950 6.43653 -0.015684 -0.029185 -0.023480 13.40261 6.12950 3.15850 0.015684 -0.029185 0.023480 22.22973 3.30599 2.84515 -0.026181 -0.035266 -0.034637 16.01257 3.30599 6.74988 0.026181 -0.035266 0.034637 6.26330 4.91589 6.70264 0.026181 0.035266 0.034637 12.48047 4.91589 2.79791 -0.026181 0.035266 -0.034637 12.91002 0.00000 7.61288 0.126338 -0.000000 0.049803 5.83375 0.00000 1.88766 -0.126338 -0.000000 -0.049803 11.99263 0.00000 8.94095 0.175192 -0.000000 0.138200 6.75114 0.00000 0.55959 -0.175192 -0.000000 -0.138200 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7269917017 eV energy without entropy= -687.7269917017 energy(sigma->0) = -687.72699170 d Force = 0.2574653E-01[ 0.227E-01, 0.288E-01] d Energy = 0.2934602E-01-0.360E-02 d Force = 0.3691963E+01[ 0.369E+01, 0.370E+01] d Ewald = 0.8979446E+01-0.529E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.029346 1 .order -0.029363 -0.033228 -0.025499 (g-gl).g = 0.223E+00 g.g = 0.224E+00 gl.gl = 0.206E+00 g(Force) = 0.215E+00 g(Stress)= 0.985E-02 ortho = 0.472E-02 gamma = 1.08324 trial = 0.14479 opt step = 0.57916 (harmonic = 0.62240) maximal distance =0.02596055 next E = -687.769065 (d E = -0.07142) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2060710E-01 (-0.1228558E+01) number of electron 560.0000032 magnetization augmentation part 35.0912640 magnetization free energy = -0.675570568047E+03 energy without entropy= -0.675570568047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1044925E-01 (-0.3335571E-01) number of electron 560.0000032 magnetization augmentation part 35.1807322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1022 1.1022 free energy = -0.675560118802E+03 energy without entropy= -0.675560118802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6611755E-02 (-0.2290371E-02) number of electron 560.0000032 magnetization augmentation part 35.2022258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2775 1.2775 1.2775 free energy = -0.675553507047E+03 energy without entropy= -0.675553507047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1236917E-02 (-0.4820066E-03) number of electron 560.0000032 magnetization augmentation part 35.1815276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3538 2.0666 0.9975 0.9975 free energy = -0.675552270130E+03 energy without entropy= -0.675552270130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) : 0.9191831E-04 (-0.8176842E-04) number of electron 560.0000032 magnetization augmentation part 35.1807604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3272 1.9740 1.0587 1.1381 1.1381 free energy = -0.675552178212E+03 energy without entropy= -0.675552178212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.8254647E-05 (-0.2211316E-04) number of electron 560.0000032 magnetization augmentation part 35.1800079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3967 2.2472 1.4524 1.4524 0.9159 0.9159 free energy = -0.675552186466E+03 energy without entropy= -0.675552186466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3085370E-06 (-0.3651049E-05) number of electron 560.0000032 magnetization augmentation part 35.1800079 magnetization free energy = -0.675552186775E+03 energy without entropy= -0.675552186775E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2451 2 -35.2451 3 -34.9387 4 -34.9387 5 -34.8633 6 -34.8633 7 -34.8633 8 -34.8633 9 -39.1445 10 -39.2786 11 -38.9171 12 -38.9171 13 -38.6882 14 -38.6882 15 -38.6882 16 -38.6882 17 -94.8778 18 -94.8778 19 -94.8778 20 -94.8778 21 -94.6782 22 -94.6782 23 -94.6782 24 -94.6782 25 -93.8081 26 -93.8081 27 -93.5523 28 -93.5523 29 -93.2305 30 -93.2305 31 -93.2305 32 -93.2305 33 -74.2332 34 -74.2332 35 -74.2332 36 -74.2332 37 -74.3765 38 -74.3765 39 -74.3765 40 -74.3765 41 -74.4253 42 -74.4253 43 -74.4253 44 -74.4253 45 -74.4769 46 -74.4769 47 -74.4769 48 -74.4769 49 -74.3580 50 -74.3580 51 -74.3580 52 -74.3580 53 -74.3843 54 -74.3843 55 -74.3843 56 -74.3843 57 -74.4365 58 -74.4365 59 -74.4365 60 -74.4365 61 -73.9974 62 -73.9974 63 -73.9974 64 -73.9974 65 -76.0699 66 -76.0699 67 -75.5107 68 -75.5107 69 -75.1672 70 -75.1672 71 -75.1672 72 -75.1672 73 -74.6745 74 -74.6745 75 -74.6745 76 -74.6745 77 -75.0356 78 -75.0356 79 -75.0356 80 -75.0356 81 -75.0377 82 -75.0377 83 -75.0377 84 -75.0377 85 -75.3090 86 -75.3090 87 -39.2324 88 -39.2324 89 -40.0248 90 -40.0248 91 -38.2100 92 -38.2100 93 -39.7229 94 -39.7229 95 -38.2984 96 -38.2984 97 -38.2984 98 -38.2984 99 -38.8136 100 -38.8136 101 -38.8136 102 -38.8136 103 -37.9998 104 -37.9999 105 -37.9998 106 -37.9999 107 -38.6084 108 -38.6084 109 -38.6084 110 -38.6084 111 -38.6923 112 -38.6922 113 -38.6923 114 -38.6922 115 -38.9170 116 -38.9169 117 -38.9170 118 -38.9169 119 -38.5829 120 -38.5829 121 -38.5829 122 -38.5829 123 -38.2728 124 -38.2728 125 -38.2728 126 -38.2728 127 -38.7488 128 -38.7488 129 -38.9153 130 -38.9153 E-fermi : -0.1548 XC(G=0): -8.6099 alpha+bet : -7.8316 Fermi energy: -0.1547587499 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9700 2.00000 2 -27.9699 2.00000 3 -27.6803 2.00000 4 -27.6802 2.00000 5 -27.6014 2.00000 6 -27.6013 2.00000 7 -27.5948 2.00000 8 -27.5948 2.00000 9 -23.3517 2.00000 10 -23.3418 2.00000 11 -23.2846 2.00000 12 -23.2817 2.00000 13 -23.0898 2.00000 14 -23.0827 2.00000 15 -23.0313 2.00000 16 -23.0254 2.00000 17 -20.7652 2.00000 18 -20.7540 2.00000 19 -20.4234 2.00000 20 -20.4103 2.00000 21 -19.8883 2.00000 22 -19.8834 2.00000 23 -19.8541 2.00000 24 -19.8125 2.00000 25 -19.8062 2.00000 26 -19.7948 2.00000 27 -19.7937 2.00000 28 -19.7875 2.00000 29 -19.7862 2.00000 30 -19.7568 2.00000 31 -19.7075 2.00000 32 -19.6976 2.00000 33 -19.6598 2.00000 34 -19.6512 2.00000 35 -19.4757 2.00000 36 -19.4501 2.00000 37 -19.3869 2.00000 38 -19.3577 2.00000 39 -19.1829 2.00000 40 -19.1458 2.00000 41 -19.1290 2.00000 42 -19.1275 2.00000 43 -19.0912 2.00000 44 -19.0833 2.00000 45 -19.0738 2.00000 46 -19.0578 2.00000 47 -19.0142 2.00000 48 -18.9967 2.00000 49 -18.9797 2.00000 50 -18.9658 2.00000 51 -18.9361 2.00000 52 -18.9181 2.00000 53 -18.9053 2.00000 54 -18.8867 2.00000 55 -18.8594 2.00000 56 -18.8268 2.00000 57 -18.8252 2.00000 58 -18.8221 2.00000 59 -18.7808 2.00000 60 -18.7712 2.00000 61 -18.7281 2.00000 62 -18.7207 2.00000 63 -13.4326 2.00000 64 -13.4318 2.00000 65 -13.1031 2.00000 66 -13.1030 2.00000 67 -12.9777 2.00000 68 -12.9754 2.00000 69 -12.8451 2.00000 70 -12.8449 2.00000 71 -11.4982 2.00000 72 -11.4980 2.00000 73 -11.4716 2.00000 74 -11.4689 2.00000 75 -11.4441 2.00000 76 -11.4440 2.00000 77 -11.2185 2.00000 78 -11.2154 2.00000 79 -11.2048 2.00000 80 -11.2021 2.00000 81 -11.1923 2.00000 82 -11.1856 2.00000 83 -11.1829 2.00000 84 -11.1730 2.00000 85 -11.1488 2.00000 86 -11.1474 2.00000 87 -11.1163 2.00000 88 -11.1126 2.00000 89 -11.1074 2.00000 90 -11.1063 2.00000 91 -11.1041 2.00000 92 -11.0996 2.00000 93 -11.0841 2.00000 94 -11.0841 2.00000 95 -9.4484 2.00000 96 -9.2635 2.00000 97 -9.2188 2.00000 98 -9.0572 2.00000 99 -9.0465 2.00000 100 -8.8369 2.00000 101 -8.7590 2.00000 102 -8.6957 2.00000 103 -8.6520 2.00000 104 -8.6436 2.00000 105 -8.3931 2.00000 106 -8.3650 2.00000 107 -7.9759 2.00000 108 -7.9667 2.00000 109 -7.9040 2.00000 110 -7.8131 2.00000 111 -7.7042 2.00000 112 -7.7036 2.00000 113 -7.6974 2.00000 114 -7.5909 2.00000 115 -7.5881 2.00000 116 -7.5626 2.00000 117 -7.5550 2.00000 118 -7.5531 2.00000 119 -7.5284 2.00000 120 -7.4401 2.00000 121 -7.4118 2.00000 122 -7.3699 2.00000 123 -7.3498 2.00000 124 -7.2996 2.00000 125 -7.0303 2.00000 126 -6.9478 2.00000 127 -6.8868 2.00000 128 -6.8838 2.00000 129 -6.7255 2.00000 130 -6.7068 2.00000 131 -6.6087 2.00000 132 -6.5942 2.00000 133 -6.5577 2.00000 134 -6.5552 2.00000 135 -6.5474 2.00000 136 -6.4120 2.00000 137 -6.3490 2.00000 138 -6.3308 2.00000 139 -6.2469 2.00000 140 -6.2101 2.00000 141 -6.1825 2.00000 142 -6.1744 2.00000 143 -6.1140 2.00000 144 -6.1075 2.00000 145 -5.9391 2.00000 146 -5.9201 2.00000 147 -5.7529 2.00000 148 -5.6889 2.00000 149 -5.6290 2.00000 150 -5.6183 2.00000 151 -5.4517 2.00000 152 -5.3829 2.00000 153 -5.3411 2.00000 154 -5.3211 2.00000 155 -5.0053 2.00000 156 -4.9440 2.00000 157 -4.9368 2.00000 158 -4.7289 2.00000 159 -4.7174 2.00000 160 -4.6276 2.00000 161 -4.6196 2.00000 162 -4.4920 2.00000 163 -4.4867 2.00000 164 -4.3736 2.00000 165 -4.2983 2.00000 166 -4.2217 2.00000 167 -4.1235 2.00000 168 -3.9992 2.00000 169 -3.9179 2.00000 170 -3.7984 2.00000 171 -3.6334 2.00000 172 -3.6237 2.00000 173 -3.5076 2.00000 174 -3.5020 2.00000 175 -3.4968 2.00000 176 -3.4404 2.00000 177 -3.4277 2.00000 178 -3.3682 2.00000 179 -3.3349 2.00000 180 -3.3111 2.00000 181 -3.2711 2.00000 182 -3.2513 2.00000 183 -3.2208 2.00000 184 -3.2089 2.00000 185 -3.1745 2.00000 186 -3.1538 2.00000 187 -3.1290 2.00000 188 -3.0971 2.00000 189 -3.0921 2.00000 190 -3.0225 2.00000 191 -2.9794 2.00000 192 -2.9674 2.00000 193 -2.9543 2.00000 194 -2.9522 2.00000 195 -2.8926 2.00000 196 -2.8591 2.00000 197 -2.8347 2.00000 198 -2.8280 2.00000 199 -2.8102 2.00000 200 -2.7604 2.00000 201 -2.7394 2.00000 202 -2.6274 2.00000 203 -2.6188 2.00000 204 -2.6007 2.00000 205 -2.5588 2.00000 206 -2.5513 2.00000 207 -2.5331 2.00000 208 -2.4745 2.00000 209 -2.4709 2.00000 210 -2.4116 2.00000 211 -2.3860 2.00000 212 -2.3613 2.00000 213 -2.3403 2.00000 214 -2.3223 2.00000 215 -2.3057 2.00000 216 -2.2836 2.00000 217 -2.2795 2.00000 218 -2.1761 2.00000 219 -2.1536 2.00000 220 -2.1215 2.00000 221 -2.1148 2.00000 222 -2.0932 2.00000 223 -2.0887 2.00000 224 -1.9211 2.00000 225 -1.8432 2.00000 226 -1.8337 2.00000 227 -1.8305 2.00000 228 -1.7824 2.00000 229 -1.7059 2.00000 230 -1.6766 2.00000 231 -1.6251 2.00000 232 -1.6246 2.00000 233 -1.6048 2.00000 234 -1.5410 2.00000 235 -1.5351 2.00000 236 -1.4886 2.00000 237 -1.4731 2.00000 238 -1.4449 2.00000 239 -1.4337 2.00000 240 -1.4035 2.00000 241 -1.3893 2.00000 242 -1.3499 2.00000 243 -1.3038 2.00000 244 -1.2929 2.00000 245 -1.2151 2.00000 246 -1.1609 2.00000 247 -1.1510 2.00000 248 -1.1492 2.00000 249 -1.0732 2.00000 250 -1.0589 2.00000 251 -1.0291 2.00000 252 -1.0208 2.00000 253 -1.0150 2.00000 254 -0.9764 2.00000 255 -0.9598 2.00000 256 -0.9289 2.00000 257 -0.9231 2.00000 258 -0.9116 2.00000 259 -0.8852 2.00000 260 -0.8820 2.00000 261 -0.8698 2.00000 262 -0.8534 2.00000 263 -0.8350 2.00000 264 -0.8150 2.00000 265 -0.7961 2.00000 266 -0.7554 2.00000 267 -0.7363 2.00000 268 -0.7211 2.00000 269 -0.7153 2.00000 270 -0.6998 2.00000 271 -0.6961 2.00000 272 -0.6748 2.00000 273 -0.6528 2.00000 274 -0.6504 2.00000 275 -0.5523 2.00000 276 -0.5399 2.00000 277 -0.5344 2.00000 278 -0.5293 2.00000 279 -0.4911 2.00000 280 -0.4554 2.00000 281 4.4140 0.00000 282 5.2062 0.00000 283 5.7281 0.00000 284 6.0303 0.00000 285 6.0840 0.00000 286 6.4391 0.00000 287 6.4609 0.00000 288 6.5010 0.00000 289 6.5401 0.00000 290 6.6012 0.00000 291 6.9831 0.00000 292 7.0093 0.00000 293 7.0405 0.00000 294 7.1628 0.00000 295 7.2193 0.00000 296 7.2885 0.00000 297 7.3878 0.00000 298 7.3939 0.00000 299 7.5174 0.00000 300 7.5294 0.00000 301 7.5981 0.00000 302 7.6507 0.00000 303 7.6731 0.00000 304 7.7451 0.00000 305 7.7534 0.00000 306 7.8055 0.00000 307 7.8681 0.00000 308 7.8915 0.00000 309 7.9163 0.00000 310 7.9257 0.00000 311 8.0069 0.00000 312 8.0208 0.00000 313 8.0261 0.00000 314 8.0688 0.00000 315 8.1547 0.00000 316 8.1723 0.00000 317 8.2090 0.00000 318 8.2152 0.00000 319 8.2408 0.00000 320 8.2462 0.00000 321 8.2713 0.00000 322 8.2818 0.00000 323 8.3693 0.00000 324 8.4030 0.00000 325 8.4166 0.00000 326 8.4461 0.00000 327 8.4514 0.00000 328 8.5170 0.00000 329 8.5725 0.00000 330 8.5753 0.00000 331 8.5805 0.00000 332 8.6352 0.00000 333 8.7150 0.00000 334 8.7278 0.00000 335 8.7479 0.00000 336 8.8330 0.00000 337 8.8661 0.00000 338 8.9042 0.00000 339 8.9116 0.00000 340 8.9169 0.00000 341 8.9244 0.00000 342 8.9861 0.00000 343 8.9971 0.00000 344 9.0217 0.00000 345 9.0518 0.00000 346 9.0987 0.00000 347 9.0990 0.00000 348 9.1534 0.00000 349 9.1584 0.00000 350 9.1999 0.00000 351 9.2268 0.00000 352 9.2864 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9700 2.00000 2 -27.9699 2.00000 3 -27.6802 2.00000 4 -27.6802 2.00000 5 -27.6014 2.00000 6 -27.6014 2.00000 7 -27.5948 2.00000 8 -27.5948 2.00000 9 -23.3507 2.00000 10 -23.3428 2.00000 11 -23.2855 2.00000 12 -23.2807 2.00000 13 -23.0904 2.00000 14 -23.0821 2.00000 15 -23.0306 2.00000 16 -23.0260 2.00000 17 -20.7652 2.00000 18 -20.7540 2.00000 19 -20.4235 2.00000 20 -20.4105 2.00000 21 -19.8872 2.00000 22 -19.8857 2.00000 23 -19.8497 2.00000 24 -19.8200 2.00000 25 -19.8038 2.00000 26 -19.7994 2.00000 27 -19.7916 2.00000 28 -19.7855 2.00000 29 -19.7811 2.00000 30 -19.7586 2.00000 31 -19.7063 2.00000 32 -19.7030 2.00000 33 -19.6548 2.00000 34 -19.6533 2.00000 35 -19.4760 2.00000 36 -19.4495 2.00000 37 -19.3861 2.00000 38 -19.3585 2.00000 39 -19.1814 2.00000 40 -19.1507 2.00000 41 -19.1295 2.00000 42 -19.1266 2.00000 43 -19.0887 2.00000 44 -19.0830 2.00000 45 -19.0742 2.00000 46 -19.0570 2.00000 47 -19.0148 2.00000 48 -18.9942 2.00000 49 -18.9836 2.00000 50 -18.9623 2.00000 51 -18.9383 2.00000 52 -18.9177 2.00000 53 -18.9058 2.00000 54 -18.8868 2.00000 55 -18.8587 2.00000 56 -18.8280 2.00000 57 -18.8253 2.00000 58 -18.8206 2.00000 59 -18.7802 2.00000 60 -18.7720 2.00000 61 -18.7290 2.00000 62 -18.7201 2.00000 63 -13.4324 2.00000 64 -13.4320 2.00000 65 -13.1033 2.00000 66 -13.1027 2.00000 67 -12.9771 2.00000 68 -12.9760 2.00000 69 -12.8455 2.00000 70 -12.8443 2.00000 71 -11.4986 2.00000 72 -11.4979 2.00000 73 -11.4707 2.00000 74 -11.4697 2.00000 75 -11.4442 2.00000 76 -11.4440 2.00000 77 -11.2168 2.00000 78 -11.2167 2.00000 79 -11.2051 2.00000 80 -11.2050 2.00000 81 -11.1881 2.00000 82 -11.1869 2.00000 83 -11.1792 2.00000 84 -11.1780 2.00000 85 -11.1478 2.00000 86 -11.1478 2.00000 87 -11.1147 2.00000 88 -11.1146 2.00000 89 -11.1069 2.00000 90 -11.1065 2.00000 91 -11.1023 2.00000 92 -11.1021 2.00000 93 -11.0841 2.00000 94 -11.0840 2.00000 95 -9.4193 2.00000 96 -9.3280 2.00000 97 -9.1859 2.00000 98 -9.1115 2.00000 99 -8.9380 2.00000 100 -8.8571 2.00000 101 -8.7795 2.00000 102 -8.6960 2.00000 103 -8.6836 2.00000 104 -8.6303 2.00000 105 -8.3914 2.00000 106 -8.3617 2.00000 107 -7.9747 2.00000 108 -7.9685 2.00000 109 -7.9002 2.00000 110 -7.8165 2.00000 111 -7.7080 2.00000 112 -7.6997 2.00000 113 -7.6659 2.00000 114 -7.6376 2.00000 115 -7.5853 2.00000 116 -7.5716 2.00000 117 -7.5489 2.00000 118 -7.5231 2.00000 119 -7.4937 2.00000 120 -7.4552 2.00000 121 -7.4333 2.00000 122 -7.3891 2.00000 123 -7.3320 2.00000 124 -7.3050 2.00000 125 -6.9970 2.00000 126 -6.9792 2.00000 127 -6.9190 2.00000 128 -6.9158 2.00000 129 -6.6760 2.00000 130 -6.6745 2.00000 131 -6.6282 2.00000 132 -6.6249 2.00000 133 -6.5518 2.00000 134 -6.5476 2.00000 135 -6.4827 2.00000 136 -6.4076 2.00000 137 -6.3971 2.00000 138 -6.3522 2.00000 139 -6.2406 2.00000 140 -6.1977 2.00000 141 -6.1950 2.00000 142 -6.1740 2.00000 143 -6.1090 2.00000 144 -6.1086 2.00000 145 -5.9512 2.00000 146 -5.9077 2.00000 147 -5.7399 2.00000 148 -5.7018 2.00000 149 -5.6259 2.00000 150 -5.6127 2.00000 151 -5.4541 2.00000 152 -5.3765 2.00000 153 -5.3389 2.00000 154 -5.3344 2.00000 155 -4.9798 2.00000 156 -4.9744 2.00000 157 -4.8812 2.00000 158 -4.7902 2.00000 159 -4.7209 2.00000 160 -4.6266 2.00000 161 -4.5774 2.00000 162 -4.5193 2.00000 163 -4.4971 2.00000 164 -4.3465 2.00000 165 -4.3017 2.00000 166 -4.2355 2.00000 167 -4.1197 2.00000 168 -4.0073 2.00000 169 -3.9323 2.00000 170 -3.8098 2.00000 171 -3.6023 2.00000 172 -3.5850 2.00000 173 -3.5385 2.00000 174 -3.5281 2.00000 175 -3.4742 2.00000 176 -3.4473 2.00000 177 -3.4150 2.00000 178 -3.3916 2.00000 179 -3.3661 2.00000 180 -3.3381 2.00000 181 -3.2345 2.00000 182 -3.2324 2.00000 183 -3.1960 2.00000 184 -3.1891 2.00000 185 -3.1652 2.00000 186 -3.1474 2.00000 187 -3.1284 2.00000 188 -3.1283 2.00000 189 -3.0852 2.00000 190 -3.0722 2.00000 191 -2.9793 2.00000 192 -2.9666 2.00000 193 -2.9436 2.00000 194 -2.9305 2.00000 195 -2.8993 2.00000 196 -2.8820 2.00000 197 -2.8510 2.00000 198 -2.8331 2.00000 199 -2.8077 2.00000 200 -2.7632 2.00000 201 -2.6922 2.00000 202 -2.6852 2.00000 203 -2.6100 2.00000 204 -2.5828 2.00000 205 -2.5551 2.00000 206 -2.5415 2.00000 207 -2.4986 2.00000 208 -2.4851 2.00000 209 -2.4251 2.00000 210 -2.4009 2.00000 211 -2.3808 2.00000 212 -2.3604 2.00000 213 -2.3448 2.00000 214 -2.3396 2.00000 215 -2.3061 2.00000 216 -2.3010 2.00000 217 -2.2395 2.00000 218 -2.2328 2.00000 219 -2.1532 2.00000 220 -2.1216 2.00000 221 -2.1156 2.00000 222 -2.0926 2.00000 223 -2.0657 2.00000 224 -1.9455 2.00000 225 -1.8590 2.00000 226 -1.8387 2.00000 227 -1.8055 2.00000 228 -1.7981 2.00000 229 -1.6895 2.00000 230 -1.6867 2.00000 231 -1.6279 2.00000 232 -1.6192 2.00000 233 -1.5852 2.00000 234 -1.5694 2.00000 235 -1.5176 2.00000 236 -1.5049 2.00000 237 -1.4688 2.00000 238 -1.4498 2.00000 239 -1.4265 2.00000 240 -1.4209 2.00000 241 -1.3680 2.00000 242 -1.3524 2.00000 243 -1.3083 2.00000 244 -1.2973 2.00000 245 -1.2427 2.00000 246 -1.1717 2.00000 247 -1.1357 2.00000 248 -1.1225 2.00000 249 -1.0546 2.00000 250 -1.0420 2.00000 251 -1.0376 2.00000 252 -1.0349 2.00000 253 -1.0016 2.00000 254 -0.9990 2.00000 255 -0.9612 2.00000 256 -0.9598 2.00000 257 -0.9166 2.00000 258 -0.9120 2.00000 259 -0.8938 2.00000 260 -0.8798 2.00000 261 -0.8534 2.00000 262 -0.8359 2.00000 263 -0.8279 2.00000 264 -0.8186 2.00000 265 -0.7658 2.00000 266 -0.7539 2.00000 267 -0.7475 2.00000 268 -0.7319 2.00000 269 -0.7148 2.00000 270 -0.7133 2.00000 271 -0.6963 2.00000 272 -0.6777 2.00000 273 -0.6549 2.00000 274 -0.6514 2.00000 275 -0.5926 2.00000 276 -0.5345 2.00000 277 -0.5289 2.00000 278 -0.5053 2.00000 279 -0.4779 2.00000 280 -0.4756 2.00000 281 4.7273 0.00000 282 4.8316 0.00000 283 5.7795 0.00000 284 5.9140 0.00000 285 6.0450 0.00000 286 6.2973 0.00000 287 6.4365 0.00000 288 6.5255 0.00000 289 6.6917 0.00000 290 6.8747 0.00000 291 6.8764 0.00000 292 6.9964 0.00000 293 7.1608 0.00000 294 7.1830 0.00000 295 7.2753 0.00000 296 7.2848 0.00000 297 7.3595 0.00000 298 7.4269 0.00000 299 7.4704 0.00000 300 7.5515 0.00000 301 7.5946 0.00000 302 7.6484 0.00000 303 7.6753 0.00000 304 7.6838 0.00000 305 7.7670 0.00000 306 7.7767 0.00000 307 7.8404 0.00000 308 7.8811 0.00000 309 7.8908 0.00000 310 7.9139 0.00000 311 7.9583 0.00000 312 7.9983 0.00000 313 8.0364 0.00000 314 8.0918 0.00000 315 8.1322 0.00000 316 8.1412 0.00000 317 8.1462 0.00000 318 8.2167 0.00000 319 8.2461 0.00000 320 8.2592 0.00000 321 8.2902 0.00000 322 8.2979 0.00000 323 8.3858 0.00000 324 8.3895 0.00000 325 8.4393 0.00000 326 8.4877 0.00000 327 8.5272 0.00000 328 8.5395 0.00000 329 8.5612 0.00000 330 8.6144 0.00000 331 8.6376 0.00000 332 8.6625 0.00000 333 8.7262 0.00000 334 8.7378 0.00000 335 8.7664 0.00000 336 8.7788 0.00000 337 8.8333 0.00000 338 8.8558 0.00000 339 8.8588 0.00000 340 8.8866 0.00000 341 8.9125 0.00000 342 8.9197 0.00000 343 8.9677 0.00000 344 9.0441 0.00000 345 9.0636 0.00000 346 9.0917 0.00000 347 9.1402 0.00000 348 9.1692 0.00000 349 9.1858 0.00000 350 9.2057 0.00000 351 9.2535 0.00000 352 9.2887 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9700 2.00000 2 -27.9700 2.00000 3 -27.6803 2.00000 4 -27.6802 2.00000 5 -27.6014 2.00000 6 -27.6013 2.00000 7 -27.5948 2.00000 8 -27.5948 2.00000 9 -23.3498 2.00000 10 -23.3437 2.00000 11 -23.2866 2.00000 12 -23.2797 2.00000 13 -23.0910 2.00000 14 -23.0815 2.00000 15 -23.0300 2.00000 16 -23.0267 2.00000 17 -20.7652 2.00000 18 -20.7541 2.00000 19 -20.4234 2.00000 20 -20.4105 2.00000 21 -19.8882 2.00000 22 -19.8856 2.00000 23 -19.8447 2.00000 24 -19.8216 2.00000 25 -19.8134 2.00000 26 -19.7917 2.00000 27 -19.7906 2.00000 28 -19.7904 2.00000 29 -19.7795 2.00000 30 -19.7556 2.00000 31 -19.7099 2.00000 32 -19.7017 2.00000 33 -19.6572 2.00000 34 -19.6501 2.00000 35 -19.4761 2.00000 36 -19.4496 2.00000 37 -19.3858 2.00000 38 -19.3590 2.00000 39 -19.1798 2.00000 40 -19.1545 2.00000 41 -19.1327 2.00000 42 -19.1239 2.00000 43 -19.0873 2.00000 44 -19.0835 2.00000 45 -19.0730 2.00000 46 -19.0556 2.00000 47 -19.0184 2.00000 48 -18.9901 2.00000 49 -18.9831 2.00000 50 -18.9623 2.00000 51 -18.9412 2.00000 52 -18.9183 2.00000 53 -18.9060 2.00000 54 -18.8867 2.00000 55 -18.8566 2.00000 56 -18.8284 2.00000 57 -18.8268 2.00000 58 -18.8197 2.00000 59 -18.7793 2.00000 60 -18.7728 2.00000 61 -18.7299 2.00000 62 -18.7194 2.00000 63 -13.4330 2.00000 64 -13.4315 2.00000 65 -13.1036 2.00000 66 -13.1024 2.00000 67 -12.9766 2.00000 68 -12.9765 2.00000 69 -12.8461 2.00000 70 -12.8435 2.00000 71 -11.4990 2.00000 72 -11.4978 2.00000 73 -11.4704 2.00000 74 -11.4699 2.00000 75 -11.4441 2.00000 76 -11.4440 2.00000 77 -11.2182 2.00000 78 -11.2153 2.00000 79 -11.2043 2.00000 80 -11.2025 2.00000 81 -11.1939 2.00000 82 -11.1854 2.00000 83 -11.1825 2.00000 84 -11.1739 2.00000 85 -11.1485 2.00000 86 -11.1482 2.00000 87 -11.1164 2.00000 88 -11.1124 2.00000 89 -11.1090 2.00000 90 -11.1053 2.00000 91 -11.1050 2.00000 92 -11.0987 2.00000 93 -11.0843 2.00000 94 -11.0840 2.00000 95 -9.4492 2.00000 96 -9.2535 2.00000 97 -9.1996 2.00000 98 -9.0735 2.00000 99 -9.0220 2.00000 100 -8.8722 2.00000 101 -8.8077 2.00000 102 -8.6957 2.00000 103 -8.6598 2.00000 104 -8.5859 2.00000 105 -8.3921 2.00000 106 -8.3646 2.00000 107 -7.9736 2.00000 108 -7.9702 2.00000 109 -7.9017 2.00000 110 -7.8171 2.00000 111 -7.7000 2.00000 112 -7.6819 2.00000 113 -7.6735 2.00000 114 -7.6303 2.00000 115 -7.6126 2.00000 116 -7.5714 2.00000 117 -7.5440 2.00000 118 -7.5254 2.00000 119 -7.4686 2.00000 120 -7.4644 2.00000 121 -7.4414 2.00000 122 -7.4047 2.00000 123 -7.3531 2.00000 124 -7.3030 2.00000 125 -7.0140 2.00000 126 -6.9247 2.00000 127 -6.9128 2.00000 128 -6.8934 2.00000 129 -6.7633 2.00000 130 -6.7180 2.00000 131 -6.5817 2.00000 132 -6.5762 2.00000 133 -6.5702 2.00000 134 -6.5094 2.00000 135 -6.4742 2.00000 136 -6.4235 2.00000 137 -6.4206 2.00000 138 -6.3590 2.00000 139 -6.2422 2.00000 140 -6.1982 2.00000 141 -6.1903 2.00000 142 -6.1657 2.00000 143 -6.1177 2.00000 144 -6.1020 2.00000 145 -5.9657 2.00000 146 -5.8915 2.00000 147 -5.7274 2.00000 148 -5.7149 2.00000 149 -5.6251 2.00000 150 -5.6072 2.00000 151 -5.4539 2.00000 152 -5.3906 2.00000 153 -5.3755 2.00000 154 -5.2844 2.00000 155 -4.9949 2.00000 156 -4.9595 2.00000 157 -4.8297 2.00000 158 -4.8222 2.00000 159 -4.7558 2.00000 160 -4.5998 2.00000 161 -4.5912 2.00000 162 -4.5542 2.00000 163 -4.4678 2.00000 164 -4.3368 2.00000 165 -4.3057 2.00000 166 -4.2462 2.00000 167 -4.1228 2.00000 168 -4.0053 2.00000 169 -3.9380 2.00000 170 -3.7908 2.00000 171 -3.6278 2.00000 172 -3.6198 2.00000 173 -3.5617 2.00000 174 -3.4763 2.00000 175 -3.4723 2.00000 176 -3.4507 2.00000 177 -3.4218 2.00000 178 -3.4039 2.00000 179 -3.3603 2.00000 180 -3.3407 2.00000 181 -3.2323 2.00000 182 -3.2221 2.00000 183 -3.2092 2.00000 184 -3.1838 2.00000 185 -3.1727 2.00000 186 -3.1346 2.00000 187 -3.1180 2.00000 188 -3.0968 2.00000 189 -3.0903 2.00000 190 -3.0620 2.00000 191 -2.9770 2.00000 192 -2.9608 2.00000 193 -2.9586 2.00000 194 -2.9056 2.00000 195 -2.8982 2.00000 196 -2.8966 2.00000 197 -2.8574 2.00000 198 -2.8425 2.00000 199 -2.7814 2.00000 200 -2.7525 2.00000 201 -2.6933 2.00000 202 -2.6171 2.00000 203 -2.6042 2.00000 204 -2.5912 2.00000 205 -2.5785 2.00000 206 -2.5629 2.00000 207 -2.5506 2.00000 208 -2.4564 2.00000 209 -2.4189 2.00000 210 -2.4095 2.00000 211 -2.4009 2.00000 212 -2.3875 2.00000 213 -2.3529 2.00000 214 -2.3326 2.00000 215 -2.3044 2.00000 216 -2.2746 2.00000 217 -2.2625 2.00000 218 -2.2022 2.00000 219 -2.1787 2.00000 220 -2.1140 2.00000 221 -2.1097 2.00000 222 -2.0893 2.00000 223 -2.0807 2.00000 224 -1.9288 2.00000 225 -1.8786 2.00000 226 -1.8490 2.00000 227 -1.8107 2.00000 228 -1.7761 2.00000 229 -1.6973 2.00000 230 -1.6693 2.00000 231 -1.6269 2.00000 232 -1.6185 2.00000 233 -1.5955 2.00000 234 -1.5425 2.00000 235 -1.5317 2.00000 236 -1.5022 2.00000 237 -1.4812 2.00000 238 -1.4438 2.00000 239 -1.4276 2.00000 240 -1.4184 2.00000 241 -1.3750 2.00000 242 -1.3458 2.00000 243 -1.3356 2.00000 244 -1.2995 2.00000 245 -1.2709 2.00000 246 -1.1677 2.00000 247 -1.1189 2.00000 248 -1.0913 2.00000 249 -1.0563 2.00000 250 -1.0419 2.00000 251 -1.0392 2.00000 252 -1.0336 2.00000 253 -1.0333 2.00000 254 -1.0093 2.00000 255 -0.9587 2.00000 256 -0.9226 2.00000 257 -0.9171 2.00000 258 -0.8959 2.00000 259 -0.8770 2.00000 260 -0.8707 2.00000 261 -0.8562 2.00000 262 -0.8419 2.00000 263 -0.8226 2.00000 264 -0.8121 2.00000 265 -0.7818 2.00000 266 -0.7629 2.00000 267 -0.7582 2.00000 268 -0.7544 2.00000 269 -0.7429 2.00000 270 -0.6978 2.00000 271 -0.6951 2.00000 272 -0.6611 2.00000 273 -0.6560 2.00000 274 -0.6492 2.00000 275 -0.5814 2.00000 276 -0.5686 2.00000 277 -0.5235 2.00000 278 -0.5175 2.00000 279 -0.4769 2.00000 280 -0.4493 2.00000 281 4.8429 0.00000 282 4.9901 0.00000 283 5.2422 0.00000 284 6.0401 0.00000 285 6.0494 0.00000 286 6.4096 0.00000 287 6.4476 0.00000 288 6.4588 0.00000 289 6.6707 0.00000 290 6.7379 0.00000 291 7.0557 0.00000 292 7.0689 0.00000 293 7.1580 0.00000 294 7.1783 0.00000 295 7.2938 0.00000 296 7.3604 0.00000 297 7.4108 0.00000 298 7.4268 0.00000 299 7.4481 0.00000 300 7.5710 0.00000 301 7.5810 0.00000 302 7.5928 0.00000 303 7.7097 0.00000 304 7.7569 0.00000 305 7.7629 0.00000 306 7.7874 0.00000 307 7.8155 0.00000 308 7.8629 0.00000 309 7.8800 0.00000 310 7.9258 0.00000 311 7.9359 0.00000 312 7.9902 0.00000 313 8.0617 0.00000 314 8.0803 0.00000 315 8.0804 0.00000 316 8.1468 0.00000 317 8.1840 0.00000 318 8.2122 0.00000 319 8.2659 0.00000 320 8.2727 0.00000 321 8.2870 0.00000 322 8.3399 0.00000 323 8.3466 0.00000 324 8.3910 0.00000 325 8.4195 0.00000 326 8.4799 0.00000 327 8.4895 0.00000 328 8.5541 0.00000 329 8.5752 0.00000 330 8.5881 0.00000 331 8.5893 0.00000 332 8.6445 0.00000 333 8.6964 0.00000 334 8.7109 0.00000 335 8.7154 0.00000 336 8.8069 0.00000 337 8.8155 0.00000 338 8.8376 0.00000 339 8.8744 0.00000 340 8.9399 0.00000 341 8.9405 0.00000 342 8.9721 0.00000 343 8.9753 0.00000 344 8.9864 0.00000 345 8.9900 0.00000 346 9.0583 0.00000 347 9.1118 0.00000 348 9.1677 0.00000 349 9.1975 0.00000 350 9.2102 0.00000 351 9.2478 0.00000 352 9.2770 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9700 2.00000 2 -27.9699 2.00000 3 -27.6803 2.00000 4 -27.6802 2.00000 5 -27.6014 2.00000 6 -27.6013 2.00000 7 -27.5948 2.00000 8 -27.5948 2.00000 9 -23.3513 2.00000 10 -23.3414 2.00000 11 -23.2843 2.00000 12 -23.2814 2.00000 13 -23.0901 2.00000 14 -23.0831 2.00000 15 -23.0314 2.00000 16 -23.0254 2.00000 17 -20.7608 2.00000 18 -20.7584 2.00000 19 -20.4185 2.00000 20 -20.4154 2.00000 21 -19.8915 2.00000 22 -19.8839 2.00000 23 -19.8702 2.00000 24 -19.8038 2.00000 25 -19.7988 2.00000 26 -19.7937 2.00000 27 -19.7937 2.00000 28 -19.7907 2.00000 29 -19.7879 2.00000 30 -19.7374 2.00000 31 -19.7078 2.00000 32 -19.7046 2.00000 33 -19.6567 2.00000 34 -19.6525 2.00000 35 -19.5043 2.00000 36 -19.4161 2.00000 37 -19.4038 2.00000 38 -19.3363 2.00000 39 -19.1786 2.00000 40 -19.1451 2.00000 41 -19.1332 2.00000 42 -19.1315 2.00000 43 -19.0888 2.00000 44 -19.0871 2.00000 45 -19.0730 2.00000 46 -19.0611 2.00000 47 -19.0141 2.00000 48 -18.9957 2.00000 49 -18.9877 2.00000 50 -18.9613 2.00000 51 -18.9383 2.00000 52 -18.9183 2.00000 53 -18.9049 2.00000 54 -18.8885 2.00000 55 -18.8591 2.00000 56 -18.8302 2.00000 57 -18.8271 2.00000 58 -18.8199 2.00000 59 -18.7798 2.00000 60 -18.7706 2.00000 61 -18.7277 2.00000 62 -18.7201 2.00000 63 -13.4381 2.00000 64 -13.4380 2.00000 65 -13.0939 2.00000 66 -13.0928 2.00000 67 -12.9786 2.00000 68 -12.9765 2.00000 69 -12.8457 2.00000 70 -12.8439 2.00000 71 -11.4998 2.00000 72 -11.4986 2.00000 73 -11.4712 2.00000 74 -11.4697 2.00000 75 -11.4480 2.00000 76 -11.4475 2.00000 77 -11.2176 2.00000 78 -11.2139 2.00000 79 -11.2047 2.00000 80 -11.2026 2.00000 81 -11.1921 2.00000 82 -11.1854 2.00000 83 -11.1834 2.00000 84 -11.1738 2.00000 85 -11.1487 2.00000 86 -11.1474 2.00000 87 -11.1167 2.00000 88 -11.1129 2.00000 89 -11.1093 2.00000 90 -11.1064 2.00000 91 -11.1026 2.00000 92 -11.0993 2.00000 93 -11.0838 2.00000 94 -11.0832 2.00000 95 -9.3528 2.00000 96 -9.1816 2.00000 97 -9.1474 2.00000 98 -9.1139 2.00000 99 -8.9640 2.00000 100 -8.9415 2.00000 101 -8.9095 2.00000 102 -8.7769 2.00000 103 -8.6900 2.00000 104 -8.6675 2.00000 105 -8.3864 2.00000 106 -8.3796 2.00000 107 -7.9727 2.00000 108 -7.9681 2.00000 109 -7.8702 2.00000 110 -7.8452 2.00000 111 -7.7001 2.00000 112 -7.6971 2.00000 113 -7.6611 2.00000 114 -7.5959 2.00000 115 -7.5938 2.00000 116 -7.5749 2.00000 117 -7.5647 2.00000 118 -7.5069 2.00000 119 -7.4784 2.00000 120 -7.4481 2.00000 121 -7.4036 2.00000 122 -7.3864 2.00000 123 -7.3732 2.00000 124 -7.2874 2.00000 125 -7.0435 2.00000 126 -6.9890 2.00000 127 -6.8503 2.00000 128 -6.8071 2.00000 129 -6.7089 2.00000 130 -6.7041 2.00000 131 -6.6294 2.00000 132 -6.5997 2.00000 133 -6.5404 2.00000 134 -6.4752 2.00000 135 -6.4695 2.00000 136 -6.4066 2.00000 137 -6.3309 2.00000 138 -6.3152 2.00000 139 -6.3088 2.00000 140 -6.2737 2.00000 141 -6.2682 2.00000 142 -6.1626 2.00000 143 -6.1401 2.00000 144 -6.1320 2.00000 145 -5.9254 2.00000 146 -5.9224 2.00000 147 -5.7569 2.00000 148 -5.6794 2.00000 149 -5.6500 2.00000 150 -5.6111 2.00000 151 -5.4663 2.00000 152 -5.3635 2.00000 153 -5.2939 2.00000 154 -5.2916 2.00000 155 -5.0328 2.00000 156 -4.9714 2.00000 157 -4.8905 2.00000 158 -4.7472 2.00000 159 -4.7325 2.00000 160 -4.6577 2.00000 161 -4.6067 2.00000 162 -4.4989 2.00000 163 -4.4705 2.00000 164 -4.3447 2.00000 165 -4.2995 2.00000 166 -4.2531 2.00000 167 -4.1268 2.00000 168 -3.9694 2.00000 169 -3.9191 2.00000 170 -3.8509 2.00000 171 -3.6396 2.00000 172 -3.5946 2.00000 173 -3.5565 2.00000 174 -3.5043 2.00000 175 -3.4578 2.00000 176 -3.4289 2.00000 177 -3.4253 2.00000 178 -3.3907 2.00000 179 -3.3560 2.00000 180 -3.3436 2.00000 181 -3.2246 2.00000 182 -3.1950 2.00000 183 -3.1929 2.00000 184 -3.1603 2.00000 185 -3.1364 2.00000 186 -3.1108 2.00000 187 -3.0944 2.00000 188 -3.0874 2.00000 189 -3.0690 2.00000 190 -3.0553 2.00000 191 -3.0461 2.00000 192 -2.9982 2.00000 193 -2.9813 2.00000 194 -2.9604 2.00000 195 -2.8855 2.00000 196 -2.8345 2.00000 197 -2.8219 2.00000 198 -2.8118 2.00000 199 -2.8036 2.00000 200 -2.7263 2.00000 201 -2.7116 2.00000 202 -2.7058 2.00000 203 -2.6358 2.00000 204 -2.6319 2.00000 205 -2.6191 2.00000 206 -2.5779 2.00000 207 -2.5533 2.00000 208 -2.5344 2.00000 209 -2.4716 2.00000 210 -2.4346 2.00000 211 -2.4173 2.00000 212 -2.3753 2.00000 213 -2.2937 2.00000 214 -2.2853 2.00000 215 -2.2771 2.00000 216 -2.2588 2.00000 217 -2.2421 2.00000 218 -2.1713 2.00000 219 -2.1324 2.00000 220 -2.1274 2.00000 221 -2.0536 2.00000 222 -2.0357 2.00000 223 -1.9692 2.00000 224 -1.8608 2.00000 225 -1.8590 2.00000 226 -1.8432 2.00000 227 -1.8401 2.00000 228 -1.8232 2.00000 229 -1.7103 2.00000 230 -1.6972 2.00000 231 -1.6166 2.00000 232 -1.6090 2.00000 233 -1.6083 2.00000 234 -1.5756 2.00000 235 -1.5652 2.00000 236 -1.5632 2.00000 237 -1.5546 2.00000 238 -1.5017 2.00000 239 -1.4234 2.00000 240 -1.4081 2.00000 241 -1.3763 2.00000 242 -1.3406 2.00000 243 -1.2888 2.00000 244 -1.2855 2.00000 245 -1.1743 2.00000 246 -1.1701 2.00000 247 -1.1515 2.00000 248 -1.1136 2.00000 249 -1.1040 2.00000 250 -1.0390 2.00000 251 -1.0260 2.00000 252 -1.0130 2.00000 253 -1.0045 2.00000 254 -1.0012 2.00000 255 -0.9818 2.00000 256 -0.9763 2.00000 257 -0.9200 2.00000 258 -0.9133 2.00000 259 -0.9049 2.00000 260 -0.8963 2.00000 261 -0.8557 2.00000 262 -0.8235 2.00000 263 -0.8235 2.00000 264 -0.8123 2.00000 265 -0.7971 2.00000 266 -0.7786 2.00000 267 -0.7617 2.00000 268 -0.7558 2.00000 269 -0.7368 2.00000 270 -0.7290 2.00000 271 -0.7181 2.00000 272 -0.6807 2.00000 273 -0.6695 2.00000 274 -0.6128 2.00000 275 -0.5465 2.00000 276 -0.5374 2.00000 277 -0.5353 2.00000 278 -0.5311 2.00000 279 -0.4805 2.00000 280 -0.4515 2.00000 281 4.9299 0.00000 282 5.0078 0.00000 283 5.7138 0.00000 284 5.8938 0.00000 285 6.0777 0.00000 286 6.1223 0.00000 287 6.4726 0.00000 288 6.6064 0.00000 289 6.6505 0.00000 290 6.8703 0.00000 291 6.9245 0.00000 292 6.9801 0.00000 293 7.0335 0.00000 294 7.0396 0.00000 295 7.2821 0.00000 296 7.2983 0.00000 297 7.3024 0.00000 298 7.4149 0.00000 299 7.4327 0.00000 300 7.5013 0.00000 301 7.5275 0.00000 302 7.5644 0.00000 303 7.6481 0.00000 304 7.7006 0.00000 305 7.7350 0.00000 306 7.7502 0.00000 307 7.7775 0.00000 308 7.8484 0.00000 309 7.9028 0.00000 310 7.9796 0.00000 311 8.0107 0.00000 312 8.0240 0.00000 313 8.0512 0.00000 314 8.0601 0.00000 315 8.0706 0.00000 316 8.1428 0.00000 317 8.1560 0.00000 318 8.2103 0.00000 319 8.2194 0.00000 320 8.3158 0.00000 321 8.3603 0.00000 322 8.3622 0.00000 323 8.3898 0.00000 324 8.4548 0.00000 325 8.4641 0.00000 326 8.4769 0.00000 327 8.5190 0.00000 328 8.5488 0.00000 329 8.5501 0.00000 330 8.6565 0.00000 331 8.6636 0.00000 332 8.6904 0.00000 333 8.7165 0.00000 334 8.7725 0.00000 335 8.7775 0.00000 336 8.7836 0.00000 337 8.7982 0.00000 338 8.8708 0.00000 339 8.8830 0.00000 340 8.8983 0.00000 341 8.9836 0.00000 342 8.9863 0.00000 343 9.0018 0.00000 344 9.0790 0.00000 345 9.0905 0.00000 346 9.1103 0.00000 347 9.1209 0.00000 348 9.1705 0.00000 349 9.1883 0.00000 350 9.2416 0.00000 351 9.2886 0.00000 352 9.3015 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9700 2.00000 2 -27.9699 2.00000 3 -27.6802 2.00000 4 -27.6802 2.00000 5 -27.6013 2.00000 6 -27.6013 2.00000 7 -27.5948 2.00000 8 -27.5948 2.00000 9 -23.3504 2.00000 10 -23.3424 2.00000 11 -23.2854 2.00000 12 -23.2805 2.00000 13 -23.0908 2.00000 14 -23.0825 2.00000 15 -23.0309 2.00000 16 -23.0261 2.00000 17 -20.7610 2.00000 18 -20.7586 2.00000 19 -20.4186 2.00000 20 -20.4155 2.00000 21 -19.8937 2.00000 22 -19.8879 2.00000 23 -19.8587 2.00000 24 -19.8153 2.00000 25 -19.8001 2.00000 26 -19.7984 2.00000 27 -19.7895 2.00000 28 -19.7888 2.00000 29 -19.7808 2.00000 30 -19.7400 2.00000 31 -19.7064 2.00000 32 -19.7063 2.00000 33 -19.6545 2.00000 34 -19.6541 2.00000 35 -19.5039 2.00000 36 -19.4169 2.00000 37 -19.4041 2.00000 38 -19.3356 2.00000 39 -19.1775 2.00000 40 -19.1501 2.00000 41 -19.1333 2.00000 42 -19.1308 2.00000 43 -19.0876 2.00000 44 -19.0874 2.00000 45 -19.0731 2.00000 46 -19.0590 2.00000 47 -19.0155 2.00000 48 -18.9934 2.00000 49 -18.9851 2.00000 50 -18.9659 2.00000 51 -18.9392 2.00000 52 -18.9181 2.00000 53 -18.9054 2.00000 54 -18.8869 2.00000 55 -18.8602 2.00000 56 -18.8286 2.00000 57 -18.8263 2.00000 58 -18.8214 2.00000 59 -18.7795 2.00000 60 -18.7714 2.00000 61 -18.7284 2.00000 62 -18.7197 2.00000 63 -13.4384 2.00000 64 -13.4377 2.00000 65 -13.0938 2.00000 66 -13.0928 2.00000 67 -12.9780 2.00000 68 -12.9772 2.00000 69 -12.8449 2.00000 70 -12.8444 2.00000 71 -11.4997 2.00000 72 -11.4990 2.00000 73 -11.4710 2.00000 74 -11.4699 2.00000 75 -11.4480 2.00000 76 -11.4476 2.00000 77 -11.2157 2.00000 78 -11.2157 2.00000 79 -11.2049 2.00000 80 -11.2046 2.00000 81 -11.1883 2.00000 82 -11.1872 2.00000 83 -11.1798 2.00000 84 -11.1785 2.00000 85 -11.1478 2.00000 86 -11.1478 2.00000 87 -11.1153 2.00000 88 -11.1149 2.00000 89 -11.1074 2.00000 90 -11.1074 2.00000 91 -11.1013 2.00000 92 -11.1012 2.00000 93 -11.0835 2.00000 94 -11.0832 2.00000 95 -9.3567 2.00000 96 -9.1599 2.00000 97 -9.1453 2.00000 98 -9.1235 2.00000 99 -8.9506 2.00000 100 -8.9428 2.00000 101 -8.9374 2.00000 102 -8.7707 2.00000 103 -8.6894 2.00000 104 -8.6691 2.00000 105 -8.3857 2.00000 106 -8.3785 2.00000 107 -7.9719 2.00000 108 -7.9687 2.00000 109 -7.8582 2.00000 110 -7.8535 2.00000 111 -7.7002 2.00000 112 -7.6841 2.00000 113 -7.6757 2.00000 114 -7.6190 2.00000 115 -7.5965 2.00000 116 -7.5676 2.00000 117 -7.5225 2.00000 118 -7.5147 2.00000 119 -7.4724 2.00000 120 -7.4679 2.00000 121 -7.4193 2.00000 122 -7.3896 2.00000 123 -7.3732 2.00000 124 -7.2737 2.00000 125 -7.0455 2.00000 126 -7.0119 2.00000 127 -6.8452 2.00000 128 -6.8119 2.00000 129 -6.7022 2.00000 130 -6.6554 2.00000 131 -6.6260 2.00000 132 -6.6241 2.00000 133 -6.5164 2.00000 134 -6.5138 2.00000 135 -6.4751 2.00000 136 -6.4199 2.00000 137 -6.3199 2.00000 138 -6.3144 2.00000 139 -6.3063 2.00000 140 -6.2827 2.00000 141 -6.2366 2.00000 142 -6.1580 2.00000 143 -6.1558 2.00000 144 -6.1404 2.00000 145 -5.9439 2.00000 146 -5.9078 2.00000 147 -5.7323 2.00000 148 -5.6990 2.00000 149 -5.6488 2.00000 150 -5.5949 2.00000 151 -5.4669 2.00000 152 -5.3652 2.00000 153 -5.3110 2.00000 154 -5.2905 2.00000 155 -5.0068 2.00000 156 -5.0061 2.00000 157 -4.8564 2.00000 158 -4.7815 2.00000 159 -4.7396 2.00000 160 -4.6110 2.00000 161 -4.5960 2.00000 162 -4.5338 2.00000 163 -4.4785 2.00000 164 -4.3473 2.00000 165 -4.2972 2.00000 166 -4.2596 2.00000 167 -4.1203 2.00000 168 -3.9784 2.00000 169 -3.9167 2.00000 170 -3.8564 2.00000 171 -3.6390 2.00000 172 -3.5947 2.00000 173 -3.5764 2.00000 174 -3.4600 2.00000 175 -3.4534 2.00000 176 -3.4427 2.00000 177 -3.4208 2.00000 178 -3.4076 2.00000 179 -3.3535 2.00000 180 -3.3436 2.00000 181 -3.2206 2.00000 182 -3.2022 2.00000 183 -3.1655 2.00000 184 -3.1446 2.00000 185 -3.1357 2.00000 186 -3.1173 2.00000 187 -3.1041 2.00000 188 -3.0836 2.00000 189 -3.0705 2.00000 190 -3.0526 2.00000 191 -3.0509 2.00000 192 -3.0226 2.00000 193 -3.0161 2.00000 194 -2.9095 2.00000 195 -2.8601 2.00000 196 -2.8446 2.00000 197 -2.8288 2.00000 198 -2.8147 2.00000 199 -2.7707 2.00000 200 -2.7404 2.00000 201 -2.6981 2.00000 202 -2.6919 2.00000 203 -2.6853 2.00000 204 -2.6562 2.00000 205 -2.6206 2.00000 206 -2.5912 2.00000 207 -2.5570 2.00000 208 -2.5431 2.00000 209 -2.4192 2.00000 210 -2.4120 2.00000 211 -2.3879 2.00000 212 -2.3656 2.00000 213 -2.3210 2.00000 214 -2.2989 2.00000 215 -2.2887 2.00000 216 -2.2745 2.00000 217 -2.2088 2.00000 218 -2.1970 2.00000 219 -2.1401 2.00000 220 -2.1390 2.00000 221 -2.0346 2.00000 222 -2.0310 2.00000 223 -1.9851 2.00000 224 -1.8663 2.00000 225 -1.8602 2.00000 226 -1.8527 2.00000 227 -1.8384 2.00000 228 -1.8238 2.00000 229 -1.7199 2.00000 230 -1.6782 2.00000 231 -1.6217 2.00000 232 -1.6150 2.00000 233 -1.5932 2.00000 234 -1.5833 2.00000 235 -1.5686 2.00000 236 -1.5509 2.00000 237 -1.5350 2.00000 238 -1.5253 2.00000 239 -1.4288 2.00000 240 -1.4103 2.00000 241 -1.3554 2.00000 242 -1.3537 2.00000 243 -1.2978 2.00000 244 -1.2897 2.00000 245 -1.1875 2.00000 246 -1.1810 2.00000 247 -1.1412 2.00000 248 -1.0843 2.00000 249 -1.0668 2.00000 250 -1.0526 2.00000 251 -1.0359 2.00000 252 -1.0268 2.00000 253 -1.0198 2.00000 254 -1.0046 2.00000 255 -0.9906 2.00000 256 -0.9717 2.00000 257 -0.9245 2.00000 258 -0.9102 2.00000 259 -0.8846 2.00000 260 -0.8676 2.00000 261 -0.8576 2.00000 262 -0.8386 2.00000 263 -0.8182 2.00000 264 -0.8095 2.00000 265 -0.7948 2.00000 266 -0.7933 2.00000 267 -0.7616 2.00000 268 -0.7404 2.00000 269 -0.7354 2.00000 270 -0.7220 2.00000 271 -0.7102 2.00000 272 -0.7029 2.00000 273 -0.6536 2.00000 274 -0.6506 2.00000 275 -0.5783 2.00000 276 -0.5397 2.00000 277 -0.5168 2.00000 278 -0.5057 2.00000 279 -0.4733 2.00000 280 -0.4697 2.00000 281 5.0326 0.00000 282 5.1099 0.00000 283 5.5379 0.00000 284 5.6811 0.00000 285 6.2097 0.00000 286 6.2507 0.00000 287 6.3372 0.00000 288 6.3827 0.00000 289 6.7401 0.00000 290 6.8261 0.00000 291 6.9057 0.00000 292 6.9736 0.00000 293 7.1268 0.00000 294 7.2093 0.00000 295 7.2820 0.00000 296 7.3209 0.00000 297 7.3480 0.00000 298 7.3964 0.00000 299 7.4450 0.00000 300 7.5375 0.00000 301 7.5577 0.00000 302 7.5613 0.00000 303 7.6346 0.00000 304 7.7269 0.00000 305 7.7541 0.00000 306 7.7871 0.00000 307 7.8030 0.00000 308 7.8797 0.00000 309 7.8988 0.00000 310 7.9411 0.00000 311 8.0028 0.00000 312 8.0409 0.00000 313 8.0420 0.00000 314 8.0779 0.00000 315 8.0867 0.00000 316 8.1119 0.00000 317 8.1498 0.00000 318 8.1887 0.00000 319 8.2194 0.00000 320 8.2279 0.00000 321 8.3004 0.00000 322 8.3059 0.00000 323 8.3390 0.00000 324 8.4407 0.00000 325 8.4594 0.00000 326 8.4624 0.00000 327 8.5140 0.00000 328 8.5375 0.00000 329 8.6003 0.00000 330 8.6434 0.00000 331 8.6559 0.00000 332 8.6852 0.00000 333 8.6871 0.00000 334 8.7803 0.00000 335 8.7839 0.00000 336 8.8019 0.00000 337 8.8183 0.00000 338 8.8610 0.00000 339 8.8771 0.00000 340 8.8970 0.00000 341 8.9917 0.00000 342 8.9990 0.00000 343 9.0611 0.00000 344 9.0817 0.00000 345 9.0914 0.00000 346 9.1252 0.00000 347 9.1372 0.00000 348 9.1517 0.00000 349 9.2437 0.00000 350 9.2564 0.00000 351 9.2944 0.00000 352 9.3096 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9700 2.00000 2 -27.9699 2.00000 3 -27.6803 2.00000 4 -27.6802 2.00000 5 -27.6014 2.00000 6 -27.6013 2.00000 7 -27.5948 2.00000 8 -27.5948 2.00000 9 -23.3495 2.00000 10 -23.3433 2.00000 11 -23.2864 2.00000 12 -23.2796 2.00000 13 -23.0914 2.00000 14 -23.0818 2.00000 15 -23.0302 2.00000 16 -23.0268 2.00000 17 -20.7609 2.00000 18 -20.7586 2.00000 19 -20.4186 2.00000 20 -20.4156 2.00000 21 -19.8975 2.00000 22 -19.8864 2.00000 23 -19.8492 2.00000 24 -19.8220 2.00000 25 -19.8095 2.00000 26 -19.7920 2.00000 27 -19.7912 2.00000 28 -19.7843 2.00000 29 -19.7823 2.00000 30 -19.7392 2.00000 31 -19.7076 2.00000 32 -19.7049 2.00000 33 -19.6542 2.00000 34 -19.6538 2.00000 35 -19.5043 2.00000 36 -19.4177 2.00000 37 -19.4045 2.00000 38 -19.3343 2.00000 39 -19.1762 2.00000 40 -19.1536 2.00000 41 -19.1367 2.00000 42 -19.1286 2.00000 43 -19.0880 2.00000 44 -19.0863 2.00000 45 -19.0721 2.00000 46 -19.0567 2.00000 47 -19.0171 2.00000 48 -18.9912 2.00000 49 -18.9853 2.00000 50 -18.9644 2.00000 51 -18.9415 2.00000 52 -18.9186 2.00000 53 -18.9059 2.00000 54 -18.8865 2.00000 55 -18.8613 2.00000 56 -18.8265 2.00000 57 -18.8262 2.00000 58 -18.8225 2.00000 59 -18.7786 2.00000 60 -18.7723 2.00000 61 -18.7291 2.00000 62 -18.7191 2.00000 63 -13.4389 2.00000 64 -13.4372 2.00000 65 -13.0938 2.00000 66 -13.0928 2.00000 67 -12.9778 2.00000 68 -12.9773 2.00000 69 -12.8460 2.00000 70 -12.8433 2.00000 71 -11.4996 2.00000 72 -11.4993 2.00000 73 -11.4722 2.00000 74 -11.4686 2.00000 75 -11.4478 2.00000 76 -11.4477 2.00000 77 -11.2172 2.00000 78 -11.2139 2.00000 79 -11.2042 2.00000 80 -11.2031 2.00000 81 -11.1935 2.00000 82 -11.1852 2.00000 83 -11.1829 2.00000 84 -11.1749 2.00000 85 -11.1483 2.00000 86 -11.1482 2.00000 87 -11.1169 2.00000 88 -11.1126 2.00000 89 -11.1107 2.00000 90 -11.1055 2.00000 91 -11.1033 2.00000 92 -11.0984 2.00000 93 -11.0839 2.00000 94 -11.0827 2.00000 95 -9.3594 2.00000 96 -9.1535 2.00000 97 -9.1352 2.00000 98 -9.1075 2.00000 99 -9.0041 2.00000 100 -8.9539 2.00000 101 -8.9053 2.00000 102 -8.7638 2.00000 103 -8.6908 2.00000 104 -8.6712 2.00000 105 -8.3854 2.00000 106 -8.3781 2.00000 107 -7.9733 2.00000 108 -7.9678 2.00000 109 -7.8486 2.00000 110 -7.8442 2.00000 111 -7.7030 2.00000 112 -7.6837 2.00000 113 -7.6625 2.00000 114 -7.6569 2.00000 115 -7.6074 2.00000 116 -7.5584 2.00000 117 -7.5245 2.00000 118 -7.4858 2.00000 119 -7.4807 2.00000 120 -7.4459 2.00000 121 -7.4343 2.00000 122 -7.4324 2.00000 123 -7.3672 2.00000 124 -7.2717 2.00000 125 -7.0179 2.00000 126 -7.0108 2.00000 127 -6.8435 2.00000 128 -6.7826 2.00000 129 -6.7250 2.00000 130 -6.7075 2.00000 131 -6.6243 2.00000 132 -6.5753 2.00000 133 -6.5453 2.00000 134 -6.5095 2.00000 135 -6.4926 2.00000 136 -6.4127 2.00000 137 -6.3093 2.00000 138 -6.3065 2.00000 139 -6.3018 2.00000 140 -6.2800 2.00000 141 -6.2331 2.00000 142 -6.1959 2.00000 143 -6.1391 2.00000 144 -6.1278 2.00000 145 -5.9644 2.00000 146 -5.8819 2.00000 147 -5.7234 2.00000 148 -5.7174 2.00000 149 -5.6474 2.00000 150 -5.5819 2.00000 151 -5.4671 2.00000 152 -5.3644 2.00000 153 -5.3475 2.00000 154 -5.2601 2.00000 155 -5.0256 2.00000 156 -4.9910 2.00000 157 -4.8410 2.00000 158 -4.8177 2.00000 159 -4.7316 2.00000 160 -4.6030 2.00000 161 -4.5600 2.00000 162 -4.5388 2.00000 163 -4.5027 2.00000 164 -4.3665 2.00000 165 -4.3071 2.00000 166 -4.2480 2.00000 167 -4.1345 2.00000 168 -3.9664 2.00000 169 -3.9083 2.00000 170 -3.8447 2.00000 171 -3.6481 2.00000 172 -3.6440 2.00000 173 -3.5405 2.00000 174 -3.4670 2.00000 175 -3.4510 2.00000 176 -3.4391 2.00000 177 -3.4205 2.00000 178 -3.4117 2.00000 179 -3.3628 2.00000 180 -3.3419 2.00000 181 -3.1997 2.00000 182 -3.1597 2.00000 183 -3.1596 2.00000 184 -3.1562 2.00000 185 -3.1305 2.00000 186 -3.1251 2.00000 187 -3.0823 2.00000 188 -3.0785 2.00000 189 -3.0690 2.00000 190 -3.0505 2.00000 191 -3.0284 2.00000 192 -3.0137 2.00000 193 -3.0110 2.00000 194 -2.9927 2.00000 195 -2.9156 2.00000 196 -2.8315 2.00000 197 -2.8292 2.00000 198 -2.7655 2.00000 199 -2.7594 2.00000 200 -2.7497 2.00000 201 -2.6813 2.00000 202 -2.6770 2.00000 203 -2.6703 2.00000 204 -2.6570 2.00000 205 -2.6523 2.00000 206 -2.5680 2.00000 207 -2.5614 2.00000 208 -2.5480 2.00000 209 -2.4419 2.00000 210 -2.4247 2.00000 211 -2.4187 2.00000 212 -2.3539 2.00000 213 -2.3246 2.00000 214 -2.3231 2.00000 215 -2.2835 2.00000 216 -2.2396 2.00000 217 -2.2031 2.00000 218 -2.2030 2.00000 219 -2.1393 2.00000 220 -2.1306 2.00000 221 -2.0493 2.00000 222 -2.0331 2.00000 223 -1.9766 2.00000 224 -1.8794 2.00000 225 -1.8674 2.00000 226 -1.8569 2.00000 227 -1.8315 2.00000 228 -1.8176 2.00000 229 -1.7183 2.00000 230 -1.6664 2.00000 231 -1.6233 2.00000 232 -1.6047 2.00000 233 -1.5917 2.00000 234 -1.5839 2.00000 235 -1.5714 2.00000 236 -1.5674 2.00000 237 -1.5314 2.00000 238 -1.5136 2.00000 239 -1.4338 2.00000 240 -1.4158 2.00000 241 -1.3713 2.00000 242 -1.3501 2.00000 243 -1.3136 2.00000 244 -1.2906 2.00000 245 -1.1877 2.00000 246 -1.1822 2.00000 247 -1.0995 2.00000 248 -1.0898 2.00000 249 -1.0668 2.00000 250 -1.0595 2.00000 251 -1.0432 2.00000 252 -1.0360 2.00000 253 -1.0294 2.00000 254 -0.9943 2.00000 255 -0.9830 2.00000 256 -0.9740 2.00000 257 -0.8976 2.00000 258 -0.8914 2.00000 259 -0.8909 2.00000 260 -0.8864 2.00000 261 -0.8566 2.00000 262 -0.8228 2.00000 263 -0.8139 2.00000 264 -0.8087 2.00000 265 -0.8054 2.00000 266 -0.7826 2.00000 267 -0.7818 2.00000 268 -0.7649 2.00000 269 -0.7335 2.00000 270 -0.7222 2.00000 271 -0.7034 2.00000 272 -0.6921 2.00000 273 -0.6612 2.00000 274 -0.6381 2.00000 275 -0.5915 2.00000 276 -0.5533 2.00000 277 -0.5218 2.00000 278 -0.5091 2.00000 279 -0.4772 2.00000 280 -0.4439 2.00000 281 5.0896 0.00000 282 5.1426 0.00000 283 5.6597 0.00000 284 5.7525 0.00000 285 5.8008 0.00000 286 6.0180 0.00000 287 6.4659 0.00000 288 6.5306 0.00000 289 6.6554 0.00000 290 6.7611 0.00000 291 6.9951 0.00000 292 7.0931 0.00000 293 7.1508 0.00000 294 7.2102 0.00000 295 7.2314 0.00000 296 7.2679 0.00000 297 7.3813 0.00000 298 7.3962 0.00000 299 7.4708 0.00000 300 7.4892 0.00000 301 7.6247 0.00000 302 7.6900 0.00000 303 7.6981 0.00000 304 7.7221 0.00000 305 7.7318 0.00000 306 7.8305 0.00000 307 7.8826 0.00000 308 7.9056 0.00000 309 7.9271 0.00000 310 7.9379 0.00000 311 7.9992 0.00000 312 8.0022 0.00000 313 8.0450 0.00000 314 8.0653 0.00000 315 8.0665 0.00000 316 8.0988 0.00000 317 8.0988 0.00000 318 8.1820 0.00000 319 8.2022 0.00000 320 8.2169 0.00000 321 8.2426 0.00000 322 8.3110 0.00000 323 8.3187 0.00000 324 8.3327 0.00000 325 8.4385 0.00000 326 8.5324 0.00000 327 8.5737 0.00000 328 8.5961 0.00000 329 8.6051 0.00000 330 8.6279 0.00000 331 8.6511 0.00000 332 8.7051 0.00000 333 8.7094 0.00000 334 8.7159 0.00000 335 8.7309 0.00000 336 8.7407 0.00000 337 8.7772 0.00000 338 8.8248 0.00000 339 8.8327 0.00000 340 8.9148 0.00000 341 9.0204 0.00000 342 9.0372 0.00000 343 9.0770 0.00000 344 9.1136 0.00000 345 9.1383 0.00000 346 9.1671 0.00000 347 9.1925 0.00000 348 9.1947 0.00000 349 9.2290 0.00000 350 9.2427 0.00000 351 9.2516 0.00000 352 9.2624 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.155 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.155 -2.163 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.721 -0.000 -0.000 -16.475 -0.000 -0.000 -0.000 -0.001 -0.000 -16.724 0.002 -0.000 -16.478 0.001 -0.002 -0.003 -0.000 0.002 -16.723 -0.000 0.001 -16.477 0.000 0.000 -16.475 -0.000 -0.000 -16.226 -0.000 -0.000 -0.000 -0.001 -0.000 -16.478 0.001 -0.000 -16.229 0.001 -0.002 -0.003 -0.000 0.001 -16.477 -0.000 0.001 -16.228 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.001 -0.000 0.000 0.000 -0.003 0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.008 -0.051 0.000 0.009 0.052 0.000 0.000 0.001 -0.001 0.000 -0.006 0.224 0.000 0.069 0.094 0.000 -0.063 -0.064 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 3.380 0.000 0.000 -1.351 0.000 0.000 0.045 0.010 0.000 0.000 0.000 -0.008 0.069 0.000 3.271 0.011 0.000 -1.277 0.002 0.000 0.000 0.032 -0.007 -0.012 -0.051 0.094 0.000 0.011 3.330 0.000 0.002 -1.318 0.000 0.000 -0.031 -0.020 0.008 0.000 0.000 -1.351 0.000 0.000 1.333 -0.000 0.000 -0.034 -0.009 0.000 0.000 0.000 0.009 -0.063 0.000 -1.277 0.002 -0.000 1.293 -0.014 0.000 0.000 -0.027 0.011 0.010 0.052 -0.064 0.000 0.002 -1.318 0.000 -0.014 1.317 0.000 0.000 0.024 0.017 -0.003 0.000 0.000 0.045 0.000 0.000 -0.034 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.032 -0.031 0.000 -0.027 0.024 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.007 -0.020 0.000 0.011 0.017 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.012 0.008 0.000 0.010 -0.003 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2963272 Edisp (eV): -12.21639 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1147.83914 1147.83914 1147.83914 Ewald -5083.46057 -7905.56707 -7951.63884 -0.00000 0.00000 234.68614 Hartree 5869.68267 3979.35102 4249.76541 -0.00003 -0.00001 215.15191 E(xc) -2508.13519 -2513.52311 -2514.44398 0.00014 0.00001 0.49511 Local -8969.48619 -4481.59134 -4749.83609 0.00186 0.00006 -461.76107 n-local -688.36607 -694.81219 -699.43568 -0.01185 -0.00099 -0.47618 augment 152.49349 165.81129 167.51839 -0.00148 -0.00023 1.50198 Kinetic 10095.62448 10313.90936 10363.11783 0.06231 0.00652 9.64884 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.98206 -13.17017 -14.06451 -0.00000 0.00000 -0.00499 ------------------------------------------------------------------------------------- Total 3.20970 -1.75307 -1.17833 0.00000 0.00000 -0.75826 in kB 3.41846 -1.86709 -1.25497 0.00000 0.00000 -0.80757 external pressure = 0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1504.33 direct lattice vectors reciprocal lattice vectors 19.456463259 0.000000000 0.093271829 0.051377042 -0.060770200 0.004122012 9.728231630 8.227716886 0.046635914 0.000000000 0.121540400 0.000000000 -0.753657535 0.000000000 9.393639234 -0.000510136 0.000000000 0.106414086 length of vectors 19.456686825 12.741114186 9.423823945 0.079684432 0.121540400 0.106415309 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.140E+03 0.118E-05 0.524E+02 0.139E+03 -.211E-11 -.527E+02 0.126E+01 0.000E+00 0.273E+00 -.183E-01 -.102E-06 -.718E-02 0.140E+03 -.118E-05 -.524E+02 -.139E+03 0.502E-12 0.527E+02 -.126E+01 0.000E+00 -.273E+00 0.183E-01 0.102E-06 0.718E-02 -.146E+03 -.311E-05 0.614E+02 0.145E+03 -.969E-12 -.613E+02 0.107E+01 0.000E+00 -.847E-01 0.109E-01 0.147E-06 0.426E-02 0.146E+03 0.311E-05 -.614E+02 -.145E+03 -.239E-11 0.613E+02 -.107E+01 0.000E+00 0.847E-01 -.109E-01 -.147E-06 -.426E-02 -.350E+02 -.851E+02 -.674E+02 0.345E+02 0.843E+02 0.677E+02 0.471E+00 0.831E+00 -.193E+00 -.626E-02 0.566E-03 0.614E-02 0.350E+02 -.851E+02 0.674E+02 -.345E+02 0.843E+02 -.677E+02 -.471E+00 0.831E+00 0.193E+00 0.626E-02 0.566E-03 -.614E-02 0.350E+02 0.851E+02 0.674E+02 -.345E+02 -.843E+02 -.677E+02 -.471E+00 -.831E+00 0.193E+00 0.626E-02 -.566E-03 -.614E-02 -.350E+02 0.851E+02 -.674E+02 0.345E+02 -.843E+02 0.677E+02 0.471E+00 -.831E+00 -.193E+00 -.626E-02 -.566E-03 0.614E-02 -.411E-13 0.745E-14 -.273E-11 0.303E-12 -.599E-12 0.461E-12 0.517E-25 0.000E+00 0.827E-24 -.261E-12 -.138E-12 0.223E-12 0.723E-13 0.564E-13 -.193E-13 0.282E-11 -.962E-12 -.416E-12 -.985E-23 0.000E+00 0.000E+00 -.388E-13 -.111E-12 0.151E-12 -.624E-13 -.124E-13 -.326E-13 -.468E-12 0.239E-12 0.225E-13 -.734E-23 0.000E+00 0.000E+00 0.158E-12 -.900E-13 -.131E-12 -.817E-12 -.167E-12 0.215E-11 -.252E-12 -.777E-14 0.368E-13 0.827E-23 0.000E+00 0.165E-23 0.230E-12 0.116E-12 0.141E-12 0.377E+00 0.290E+01 -.188E+01 -.515E+00 -.246E+01 0.151E+01 0.115E+00 -.465E+00 0.381E+00 0.637E-03 0.479E-02 -.186E-02 -.377E+00 0.290E+01 0.188E+01 0.515E+00 -.246E+01 -.151E+01 -.115E+00 -.465E+00 -.381E+00 -.637E-03 0.479E-02 0.186E-02 -.377E+00 -.290E+01 0.188E+01 0.515E+00 0.246E+01 -.151E+01 -.115E+00 0.465E+00 -.381E+00 -.637E-03 -.479E-02 0.186E-02 0.377E+00 -.290E+01 -.188E+01 -.515E+00 0.246E+01 0.151E+01 0.115E+00 0.465E+00 0.381E+00 0.637E-03 -.479E-02 -.186E-02 -.451E+02 -.290E+01 0.355E+01 0.442E+02 0.159E+01 -.393E+01 0.100E+01 0.146E+01 0.372E+00 -.456E-02 0.586E-02 0.528E-03 0.451E+02 -.290E+01 -.355E+01 -.442E+02 0.159E+01 0.393E+01 -.100E+01 0.146E+01 -.372E+00 0.456E-02 0.586E-02 -.528E-03 0.451E+02 0.290E+01 -.355E+01 -.442E+02 -.159E+01 0.393E+01 -.100E+01 -.146E+01 -.372E+00 0.456E-02 -.586E-02 -.528E-03 -.451E+02 0.290E+01 0.355E+01 0.442E+02 -.159E+01 -.393E+01 0.100E+01 -.146E+01 0.372E+00 -.456E-02 -.586E-02 0.528E-03 0.493E+02 0.614E+01 0.442E+01 -.519E+02 -.525E+01 -.339E+01 0.250E+01 -.892E+00 -.106E+01 -.279E-02 0.115E-01 -.157E-02 -.493E+02 0.614E+01 -.442E+01 0.519E+02 -.525E+01 0.339E+01 -.250E+01 -.892E+00 0.106E+01 0.279E-02 0.115E-01 0.157E-02 -.493E+02 -.614E+01 -.442E+01 0.519E+02 0.525E+01 0.339E+01 -.250E+01 0.892E+00 0.106E+01 0.279E-02 -.115E-01 0.157E-02 0.493E+02 -.614E+01 0.442E+01 -.519E+02 0.525E+01 -.339E+01 0.250E+01 0.892E+00 -.106E+01 -.279E-02 -.115E-01 -.157E-02 0.912E+01 -.121E-05 -.571E+02 -.940E+01 0.908E-12 0.573E+02 0.229E+00 0.000E+00 -.212E+00 0.895E-02 0.710E-07 -.611E-02 -.912E+01 0.121E-05 0.571E+02 0.940E+01 -.196E-11 -.573E+02 -.229E+00 0.000E+00 0.212E+00 -.895E-02 -.710E-07 0.611E-02 0.508E+01 0.110E-05 0.772E+02 -.510E+01 -.394E-11 -.777E+02 -.241E-01 0.000E+00 0.530E+00 0.891E-02 0.225E-07 0.653E-02 -.508E+01 -.110E-05 -.772E+02 0.510E+01 0.269E-11 0.777E+02 0.241E-01 0.000E+00 -.530E+00 -.891E-02 -.225E-07 -.653E-02 0.987E+01 -.788E+02 0.315E+02 -.994E+01 0.790E+02 -.319E+02 0.135E+00 -.910E-01 0.379E+00 -.884E-02 -.732E-03 -.256E-02 -.987E+01 -.788E+02 -.315E+02 0.994E+01 0.790E+02 0.319E+02 -.135E+00 -.910E-01 -.379E+00 0.884E-02 -.732E-03 0.256E-02 -.987E+01 0.788E+02 -.315E+02 0.994E+01 -.790E+02 0.319E+02 -.135E+00 0.910E-01 -.379E+00 0.884E-02 0.732E-03 0.256E-02 0.987E+01 0.788E+02 0.315E+02 -.994E+01 -.790E+02 -.319E+02 0.135E+00 0.910E-01 0.379E+00 -.884E-02 0.732E-03 -.256E-02 0.146E+02 -.186E+03 0.115E+03 -.247E+02 0.220E+03 -.138E+03 0.102E+02 -.342E+02 0.224E+02 -.220E-02 0.139E-01 0.295E-02 -.146E+02 -.186E+03 -.115E+03 0.247E+02 0.220E+03 0.138E+03 -.102E+02 -.342E+02 -.224E+02 0.220E-02 0.139E-01 -.295E-02 -.146E+02 0.186E+03 -.115E+03 0.247E+02 -.220E+03 0.138E+03 -.102E+02 0.342E+02 -.224E+02 0.220E-02 -.139E-01 -.295E-02 0.146E+02 0.186E+03 0.115E+03 -.247E+02 -.220E+03 -.138E+03 0.102E+02 0.342E+02 0.224E+02 -.220E-02 -.139E-01 0.295E-02 0.986E+01 0.193E+03 0.124E+03 -.188E+02 -.227E+03 -.150E+03 0.890E+01 0.341E+02 0.256E+02 -.233E-02 0.106E-01 -.855E-02 -.986E+01 0.193E+03 -.124E+03 0.188E+02 -.227E+03 0.150E+03 -.890E+01 0.341E+02 -.256E+02 0.233E-02 0.106E-01 0.855E-02 -.986E+01 -.193E+03 -.124E+03 0.188E+02 0.227E+03 0.150E+03 -.890E+01 -.341E+02 -.256E+02 0.233E-02 -.106E-01 0.855E-02 0.986E+01 -.193E+03 0.124E+03 -.188E+02 0.227E+03 -.150E+03 0.890E+01 -.341E+02 0.256E+02 -.233E-02 -.106E-01 -.855E-02 0.317E+02 0.256E+02 -.216E+03 -.433E+02 -.307E+02 0.255E+03 0.115E+02 0.516E+01 -.396E+02 -.208E-02 0.109E-01 0.348E-02 -.317E+02 0.256E+02 0.216E+03 0.433E+02 -.307E+02 -.255E+03 -.115E+02 0.516E+01 0.396E+02 0.208E-02 0.109E-01 -.348E-02 -.317E+02 -.256E+02 0.216E+03 0.433E+02 0.307E+02 -.255E+03 -.115E+02 -.516E+01 0.396E+02 0.208E-02 -.109E-01 -.348E-02 0.317E+02 -.256E+02 -.216E+03 -.433E+02 0.307E+02 0.255E+03 0.115E+02 -.516E+01 -.396E+02 -.208E-02 -.109E-01 0.348E-02 -.291E+01 -.210E+03 0.881E+02 -.476E+01 0.246E+03 -.103E+03 0.770E+01 -.362E+02 0.147E+02 -.668E-02 0.695E-02 -.399E-02 0.291E+01 -.210E+03 -.881E+02 0.476E+01 0.246E+03 0.103E+03 -.770E+01 -.362E+02 -.147E+02 0.668E-02 0.695E-02 0.399E-02 0.291E+01 0.210E+03 -.881E+02 0.476E+01 -.246E+03 0.103E+03 -.770E+01 0.362E+02 -.147E+02 0.668E-02 -.695E-02 0.399E-02 -.291E+01 0.210E+03 0.881E+02 -.476E+01 -.246E+03 -.103E+03 0.770E+01 0.362E+02 0.147E+02 -.668E-02 -.695E-02 -.399E-02 0.103E+02 0.199E+03 0.101E+03 -.197E+02 -.233E+03 -.117E+03 0.946E+01 0.341E+02 0.162E+02 0.219E-02 0.274E-02 0.229E-02 -.103E+02 0.199E+03 -.101E+03 0.197E+02 -.233E+03 0.117E+03 -.946E+01 0.341E+02 -.162E+02 -.219E-02 0.274E-02 -.229E-02 -.103E+02 -.199E+03 -.101E+03 0.197E+02 0.233E+03 0.117E+03 -.946E+01 -.341E+02 -.162E+02 -.219E-02 -.274E-02 -.229E-02 0.103E+02 -.199E+03 0.101E+03 -.197E+02 0.233E+03 -.117E+03 0.946E+01 -.341E+02 0.162E+02 0.219E-02 -.274E-02 0.229E-02 0.209E+02 -.140E+02 -.210E+03 -.321E+02 0.181E+02 0.247E+03 0.111E+02 -.412E+01 -.368E+02 0.289E-02 0.141E-01 -.383E-02 -.209E+02 -.140E+02 0.210E+03 0.321E+02 0.181E+02 -.247E+03 -.111E+02 -.412E+01 0.368E+02 -.289E-02 0.141E-01 0.383E-02 -.209E+02 0.140E+02 0.210E+03 0.321E+02 -.181E+02 -.247E+03 -.111E+02 0.412E+01 0.368E+02 -.289E-02 -.141E-01 0.383E-02 0.209E+02 0.140E+02 -.210E+03 -.321E+02 -.181E+02 0.247E+03 0.111E+02 0.412E+01 -.368E+02 0.289E-02 -.141E-01 -.383E-02 -.245E+03 -.490E+02 -.878E+01 0.286E+03 0.556E+02 0.126E+02 -.400E+02 -.659E+01 -.382E+01 -.977E-02 0.191E-02 0.105E-02 0.245E+03 -.490E+02 0.878E+01 -.286E+03 0.556E+02 -.126E+02 0.400E+02 -.659E+01 0.382E+01 0.977E-02 0.191E-02 -.105E-02 0.245E+03 0.490E+02 0.878E+01 -.286E+03 -.556E+02 -.126E+02 0.400E+02 0.659E+01 0.382E+01 0.977E-02 -.191E-02 -.105E-02 -.245E+03 0.490E+02 -.878E+01 0.286E+03 -.556E+02 0.126E+02 -.400E+02 0.659E+01 -.382E+01 -.977E-02 -.191E-02 0.105E-02 -.276E+03 0.192E+02 0.129E+01 0.323E+03 -.200E+02 0.137E-01 -.468E+02 0.726E+00 -.135E+01 -.710E-03 0.654E-02 0.500E-03 0.276E+03 0.192E+02 -.129E+01 -.323E+03 -.200E+02 -.137E-01 0.468E+02 0.726E+00 0.135E+01 0.709E-03 0.654E-02 -.500E-03 0.276E+03 -.192E+02 -.129E+01 -.323E+03 0.200E+02 -.137E-01 0.468E+02 -.726E+00 0.135E+01 0.710E-03 -.654E-02 -.500E-03 -.276E+03 -.192E+02 0.129E+01 0.323E+03 0.200E+02 0.137E-01 -.468E+02 -.726E+00 -.135E+01 -.709E-03 -.654E-02 0.500E-03 -.983E+01 -.593E-05 -.104E+03 -.357E+01 -.110E-11 0.691E+02 0.134E+02 0.000E+00 0.352E+02 0.318E-02 -.373E-07 -.895E-02 0.983E+01 0.593E-05 0.104E+03 0.357E+01 -.162E-11 -.691E+02 -.134E+02 0.000E+00 -.352E+02 -.318E-02 0.373E-07 0.895E-02 0.219E+02 0.955E-05 -.848E+02 -.240E+02 -.210E-11 0.498E+02 0.158E+01 0.000E+00 0.350E+02 -.132E-02 0.154E-06 -.206E-02 -.219E+02 -.955E-05 0.848E+02 0.240E+02 -.293E-11 -.498E+02 -.158E+01 0.000E+00 -.350E+02 0.132E-02 -.154E-06 0.206E-02 0.277E+02 0.558E+02 0.237E+01 -.324E+02 -.215E+02 -.107E+02 0.478E+01 -.343E+02 0.835E+01 0.672E-02 0.752E-02 0.552E-02 -.277E+02 0.558E+02 -.237E+01 0.324E+02 -.215E+02 0.107E+02 -.478E+01 -.343E+02 -.835E+01 -.672E-02 0.752E-02 -.552E-02 -.277E+02 -.558E+02 -.237E+01 0.324E+02 0.215E+02 0.107E+02 -.478E+01 0.343E+02 -.835E+01 -.672E-02 -.752E-02 -.552E-02 0.277E+02 -.558E+02 0.237E+01 -.324E+02 0.215E+02 -.107E+02 0.478E+01 0.343E+02 0.835E+01 0.672E-02 -.752E-02 0.552E-02 -.926E+01 -.935E+02 0.115E+03 -.893E+01 0.701E+02 -.142E+03 0.180E+02 0.235E+02 0.271E+02 -.395E-03 0.238E-02 -.406E-03 0.926E+01 -.935E+02 -.115E+03 0.893E+01 0.701E+02 0.142E+03 -.180E+02 0.235E+02 -.271E+02 0.395E-03 0.238E-02 0.406E-03 0.926E+01 0.935E+02 -.115E+03 0.893E+01 -.701E+02 0.142E+03 -.180E+02 -.235E+02 -.271E+02 0.395E-03 -.238E-02 0.406E-03 -.926E+01 0.935E+02 0.115E+03 -.893E+01 -.701E+02 -.142E+03 0.180E+02 -.235E+02 0.271E+02 -.395E-03 -.238E-02 -.406E-03 -.276E+02 0.735E+02 0.118E+03 0.211E+02 -.405E+02 -.141E+03 0.637E+01 -.330E+02 0.229E+02 -.120E-02 0.162E-01 0.107E-01 0.276E+02 0.735E+02 -.118E+03 -.211E+02 -.405E+02 0.141E+03 -.637E+01 -.330E+02 -.229E+02 0.120E-02 0.162E-01 -.107E-01 0.276E+02 -.735E+02 -.118E+03 -.211E+02 0.405E+02 0.141E+03 -.637E+01 0.330E+02 -.229E+02 0.120E-02 -.162E-01 -.107E-01 -.276E+02 -.735E+02 0.118E+03 0.211E+02 0.405E+02 -.141E+03 0.637E+01 0.330E+02 0.229E+02 -.120E-02 -.162E-01 0.107E-01 -.184E+02 0.409E+02 -.373E+02 0.395E+02 -.191E+02 0.509E+02 -.211E+02 -.218E+02 -.135E+02 0.144E-02 0.813E-02 -.418E-02 0.184E+02 0.409E+02 0.373E+02 -.395E+02 -.191E+02 -.509E+02 0.211E+02 -.218E+02 0.135E+02 -.144E-02 0.813E-02 0.418E-02 0.184E+02 -.409E+02 0.373E+02 -.395E+02 0.191E+02 -.509E+02 0.211E+02 0.218E+02 0.135E+02 -.144E-02 -.813E-02 0.418E-02 -.184E+02 -.409E+02 -.373E+02 0.395E+02 0.191E+02 0.509E+02 -.211E+02 0.218E+02 -.135E+02 0.144E-02 -.813E-02 -.418E-02 0.869E+01 0.113E-04 -.549E+02 -.362E+02 0.462E-14 0.341E+02 0.274E+02 0.271E-19 0.207E+02 -.884E-02 0.486E-07 0.289E-02 -.869E+01 -.113E-04 0.549E+02 0.362E+02 -.197E-11 -.341E+02 -.274E+02 -.271E-19 -.207E+02 0.884E-02 -.486E-07 -.289E-02 -.743E+02 -.650E-05 -.360E+02 0.820E+02 -.235E-12 0.374E+02 -.774E+01 0.000E+00 -.132E+01 0.188E-02 -.132E-07 -.151E-02 0.743E+02 0.650E-05 0.360E+02 -.820E+02 -.727E-13 -.374E+02 0.774E+01 0.000E+00 0.132E+01 -.188E-02 0.132E-07 0.151E-02 0.332E+02 -.140E-05 -.888E+02 -.372E+02 -.964E-13 0.962E+02 0.415E+01 0.000E+00 -.726E+01 -.144E-03 0.106E-07 -.101E-02 -.332E+02 0.140E-05 0.888E+02 0.372E+02 -.209E-12 -.962E+02 -.415E+01 0.000E+00 0.726E+01 0.144E-03 -.106E-07 0.101E-02 -.455E+02 0.474E-05 -.358E+02 0.520E+02 0.388E-13 0.384E+02 -.621E+01 0.000E+00 -.252E+01 -.133E-02 -.218E-08 -.123E-03 0.455E+02 -.474E-05 0.358E+02 -.520E+02 -.610E-12 -.384E+02 0.621E+01 0.000E+00 0.252E+01 0.133E-02 0.218E-08 0.123E-03 0.552E+02 0.481E-06 -.814E+02 -.605E+02 -.494E-12 0.876E+02 0.537E+01 -.212E-21 -.632E+01 -.690E-03 0.440E-07 0.629E-03 -.552E+02 -.481E-06 0.814E+02 0.605E+02 -.181E-12 -.876E+02 -.537E+01 0.212E-21 0.632E+01 0.690E-03 -.440E-07 -.629E-03 -.389E+02 0.310E+02 -.460E+02 0.437E+02 -.333E+02 0.509E+02 -.477E+01 0.226E+01 -.490E+01 0.171E-02 0.395E-03 0.153E-02 0.389E+02 0.310E+02 0.460E+02 -.437E+02 -.333E+02 -.509E+02 0.477E+01 0.226E+01 0.490E+01 -.171E-02 0.395E-03 -.153E-02 0.389E+02 -.310E+02 0.460E+02 -.437E+02 0.333E+02 -.509E+02 0.477E+01 -.226E+01 0.490E+01 -.171E-02 -.395E-03 -.153E-02 -.389E+02 -.310E+02 -.460E+02 0.437E+02 0.333E+02 0.509E+02 -.477E+01 -.226E+01 -.490E+01 0.171E-02 -.395E-03 0.153E-02 0.434E+02 0.678E+02 0.213E+02 -.480E+02 -.741E+02 -.233E+02 0.450E+01 0.626E+01 0.202E+01 0.118E-02 0.128E-02 0.717E-03 -.434E+02 0.678E+02 -.213E+02 0.480E+02 -.741E+02 0.233E+02 -.450E+01 0.626E+01 -.202E+01 -.118E-02 0.128E-02 -.717E-03 -.434E+02 -.678E+02 -.213E+02 0.480E+02 0.741E+02 0.233E+02 -.450E+01 -.626E+01 -.202E+01 -.118E-02 -.128E-02 -.717E-03 0.434E+02 -.678E+02 0.213E+02 -.480E+02 0.741E+02 -.233E+02 0.450E+01 -.626E+01 0.202E+01 0.118E-02 -.128E-02 0.717E-03 -.699E+02 -.313E+02 0.177E+02 0.775E+02 0.326E+02 -.184E+02 -.747E+01 -.130E+01 0.676E+00 -.721E-03 0.307E-03 -.213E-03 0.699E+02 -.313E+02 -.177E+02 -.775E+02 0.326E+02 0.184E+02 0.747E+01 -.130E+01 -.676E+00 0.721E-03 0.307E-03 0.213E-03 0.699E+02 0.313E+02 -.177E+02 -.775E+02 -.326E+02 0.184E+02 0.747E+01 0.130E+01 -.676E+00 0.721E-03 -.307E-03 0.213E-03 -.699E+02 0.313E+02 0.177E+02 0.775E+02 -.326E+02 -.184E+02 -.747E+01 0.130E+01 0.676E+00 -.721E-03 -.307E-03 -.213E-03 0.213E+02 -.545E+02 -.215E+02 -.246E+02 0.597E+02 0.269E+02 0.338E+01 -.516E+01 -.529E+01 0.161E-03 0.432E-03 -.232E-03 -.213E+02 -.545E+02 0.215E+02 0.246E+02 0.597E+02 -.269E+02 -.338E+01 -.516E+01 0.529E+01 -.161E-03 0.432E-03 0.232E-03 -.213E+02 0.545E+02 0.215E+02 0.246E+02 -.597E+02 -.269E+02 -.338E+01 0.516E+01 0.529E+01 -.161E-03 -.432E-03 0.232E-03 0.213E+02 0.545E+02 -.215E+02 -.246E+02 -.597E+02 0.269E+02 0.338E+01 0.516E+01 -.529E+01 0.161E-03 -.432E-03 -.232E-03 -.666E+02 0.504E+02 0.199E+02 0.735E+02 -.547E+02 -.205E+02 -.684E+01 0.429E+01 0.577E+00 0.104E-02 0.195E-02 0.134E-02 0.666E+02 0.504E+02 -.199E+02 -.735E+02 -.547E+02 0.205E+02 0.684E+01 0.429E+01 -.577E+00 -.104E-02 0.195E-02 -.134E-02 0.666E+02 -.504E+02 -.199E+02 -.735E+02 0.547E+02 0.205E+02 0.684E+01 -.429E+01 -.577E+00 -.104E-02 -.195E-02 -.134E-02 -.666E+02 -.504E+02 0.199E+02 0.735E+02 0.547E+02 -.205E+02 -.684E+01 -.429E+01 0.577E+00 0.104E-02 -.195E-02 0.134E-02 0.426E+02 0.484E+02 -.123E+02 -.481E+02 -.528E+02 0.169E+02 0.545E+01 0.429E+01 -.443E+01 -.444E-03 0.240E-02 0.196E-02 -.426E+02 0.484E+02 0.123E+02 0.481E+02 -.528E+02 -.169E+02 -.545E+01 0.429E+01 0.443E+01 0.444E-03 0.240E-02 -.196E-02 -.426E+02 -.484E+02 0.123E+02 0.481E+02 0.528E+02 -.169E+02 -.545E+01 -.429E+01 0.443E+01 0.444E-03 -.240E-02 -.196E-02 0.426E+02 -.484E+02 -.123E+02 -.481E+02 0.528E+02 0.169E+02 0.545E+01 -.429E+01 -.443E+01 -.444E-03 -.240E-02 0.196E-02 -.298E+01 0.828E+02 -.225E+01 0.370E+01 -.906E+02 0.150E+01 -.726E+00 0.776E+01 0.769E+00 0.965E-03 0.966E-03 -.869E-03 0.298E+01 0.828E+02 0.225E+01 -.370E+01 -.906E+02 -.150E+01 0.726E+00 0.776E+01 -.769E+00 -.965E-03 0.966E-03 0.869E-03 0.298E+01 -.828E+02 0.225E+01 -.370E+01 0.906E+02 -.150E+01 0.726E+00 -.776E+01 -.769E+00 -.965E-03 -.966E-03 0.869E-03 -.298E+01 -.828E+02 -.225E+01 0.370E+01 0.906E+02 0.150E+01 -.726E+00 -.776E+01 0.769E+00 0.965E-03 -.966E-03 -.869E-03 0.439E+02 -.120E+02 0.192E+02 -.506E+02 0.139E+02 -.229E+02 0.669E+01 -.196E+01 0.369E+01 -.485E-03 0.206E-02 -.127E-02 -.439E+02 -.120E+02 -.192E+02 0.506E+02 0.139E+02 0.229E+02 -.669E+01 -.196E+01 -.369E+01 0.485E-03 0.206E-02 0.127E-02 -.439E+02 0.120E+02 -.192E+02 0.506E+02 -.139E+02 0.229E+02 -.669E+01 0.196E+01 -.369E+01 0.485E-03 -.206E-02 0.127E-02 0.439E+02 0.120E+02 0.192E+02 -.506E+02 -.139E+02 -.229E+02 0.669E+01 0.196E+01 0.369E+01 -.485E-03 -.206E-02 -.127E-02 -.611E+02 0.406E-05 0.198E+02 0.683E+02 -.714E-13 -.227E+02 -.704E+01 0.000E+00 0.290E+01 -.149E-02 0.134E-07 0.671E-03 0.611E+02 -.406E-05 -.198E+02 -.683E+02 -.165E-12 0.227E+02 0.704E+01 0.000E+00 -.290E+01 0.149E-02 -.134E-07 -.671E-03 0.697E+01 0.148E-06 -.804E+02 -.692E+01 -.951E-13 0.887E+02 0.112E+00 0.000E+00 -.820E+01 -.133E-02 -.994E-08 0.113E-02 -.697E+01 -.148E-06 0.804E+02 0.692E+01 -.158E-12 -.887E+02 -.112E+00 0.000E+00 0.820E+01 0.133E-02 0.994E-08 -.113E-02 ----------------------------------------------------------------------------------------------- 0.441E-10 -.101E-09 -.116E-09 -.950E-13 -.164E-12 0.000E+00 -.888E-15 0.622E-14 0.178E-13 -.109E-10 -.327E-11 0.643E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.20348 0.00000 4.01722 0.004006 0.000000 0.037907 5.49933 0.00000 5.46969 -0.004006 0.000000 -0.037907 3.07563 0.00000 8.82641 0.006661 0.000000 -0.032931 15.62718 0.00000 0.66051 -0.006661 -0.000000 0.032931 22.60640 5.04963 8.03342 -0.031630 0.016157 0.072582 15.55287 5.04963 1.54677 0.031630 0.016157 -0.072582 5.82464 3.17809 1.50013 0.031630 -0.016157 -0.072582 12.87816 3.17809 7.98678 -0.031630 -0.016157 0.072582 9.35140 0.00000 4.74346 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.48729 4.11386 4.72014 0.000000 0.000000 0.000000 14.21552 4.11386 4.76677 0.000000 0.000000 0.000000 19.25877 4.09769 2.41170 -0.018520 -0.008991 0.002017 18.90050 4.09769 7.16848 0.018520 -0.008991 -0.002017 9.17226 4.13003 7.12185 0.018520 0.008991 -0.002017 9.53054 4.13003 2.36506 -0.018520 0.008991 0.002017 20.95844 5.47077 4.95685 0.145008 0.158133 -0.019311 17.20083 5.47077 4.62333 -0.145008 0.158133 0.019311 7.47260 2.75695 4.57670 -0.145008 -0.158133 0.019311 11.23021 2.75695 4.91021 0.145008 -0.158133 -0.019311 16.77355 2.73310 9.33884 -0.021786 0.008435 -0.035769 21.38572 2.73310 0.24134 0.021786 0.008435 0.035769 11.65749 5.49461 0.19471 0.021786 -0.008435 0.035769 7.04532 5.49461 9.29221 -0.021786 -0.008435 -0.035769 3.89008 0.00000 2.60805 -0.047044 0.000000 0.032520 14.81273 0.00000 6.87886 0.047044 0.000000 -0.032520 2.16709 0.00000 5.80583 -0.046519 0.000000 -0.020559 16.53571 0.00000 3.68108 0.046519 0.000000 0.020559 22.80730 6.43900 1.40294 0.034059 0.011927 0.006513 15.35197 6.43900 8.17724 -0.034059 0.011927 -0.006513 5.62374 1.78871 8.13060 -0.034059 -0.011927 -0.006513 13.07906 1.78871 1.35631 0.034059 -0.011927 0.006513 20.17739 3.80768 8.72235 -0.033165 -0.155925 0.122623 17.98188 3.80768 0.85783 0.033165 -0.155925 -0.122623 8.25365 4.42004 0.81120 0.033165 0.155925 -0.122623 10.44915 4.42004 8.67571 -0.033165 0.155925 0.122623 20.55228 4.43704 3.99448 -0.055633 0.075542 0.040027 17.60699 4.43704 5.58571 0.055633 0.075542 -0.040027 7.87876 3.79068 5.53907 0.055633 -0.075542 -0.040027 10.82405 3.79068 3.94784 -0.055633 -0.075542 0.040027 20.41890 5.18522 6.30682 -0.141683 0.008903 0.064603 17.74037 5.18522 3.27337 0.141683 0.008903 -0.064603 8.01214 3.04250 3.22673 0.141683 -0.008903 -0.064603 10.69067 3.04250 6.26018 -0.141683 -0.008903 0.064603 20.52946 6.82971 4.51838 -0.048183 -0.043809 -0.123704 17.62981 6.82971 5.06180 0.048183 -0.043809 0.123704 7.90157 1.39801 5.01517 0.048183 0.043809 0.123704 10.80123 1.39801 4.47175 -0.048183 0.043809 -0.123704 20.13129 1.40341 9.16029 -0.005112 0.112129 -0.006778 18.02798 1.40341 0.41990 0.005112 0.112129 0.006778 8.29974 6.82431 0.37326 0.005112 -0.112129 0.006778 10.40306 6.82431 9.11365 -0.005112 -0.112129 -0.006778 20.85319 2.99567 1.62456 -0.059724 -0.018651 -0.083296 17.30608 2.99567 7.95562 0.059724 -0.018651 0.083296 7.57785 5.23205 7.90899 0.059724 0.018651 0.083296 11.12495 5.23205 1.57792 -0.059724 0.018651 -0.083296 22.44772 5.51821 5.06221 0.145792 -0.056546 -0.030576 15.71155 5.51821 4.51798 -0.145792 -0.056546 0.030576 5.98332 2.70951 4.47134 -0.145792 0.056546 0.030576 12.71949 2.70951 5.01557 0.145792 0.056546 -0.030576 3.40012 2.70616 0.18589 0.071863 -0.038288 -0.029936 15.30268 2.70616 9.30102 -0.071863 -0.038288 0.029936 25.03091 5.52156 9.34766 -0.071863 0.038288 0.029936 13.12836 5.52156 0.23252 0.071863 0.038288 -0.029936 0.65064 0.00000 2.09553 -0.027786 0.000000 0.063580 18.05216 0.00000 7.39138 0.027786 0.000000 -0.063580 9.68320 0.00000 6.86464 -0.542091 0.000000 -0.065172 9.01961 0.00000 2.62227 0.542091 0.000000 0.065172 3.63126 2.84652 6.16127 -0.006643 0.054784 -0.012015 15.07155 2.84652 3.32564 0.006643 0.054784 0.012015 24.79978 5.38119 3.37227 0.006643 -0.054784 0.012015 13.35949 5.38119 6.20791 -0.006643 -0.054784 -0.012015 19.84109 5.83208 1.52628 -0.221294 0.120587 0.101031 18.31818 5.83208 8.05391 0.221294 0.120587 -0.101031 8.58995 2.39564 8.00727 0.221294 -0.120587 -0.101031 10.11286 2.39564 1.47964 -0.221294 -0.120587 0.101031 19.38782 2.31070 6.26330 -0.122067 0.030632 0.008757 18.77144 2.31070 3.31688 0.122067 0.030632 -0.008757 9.04321 5.91702 3.27025 0.122067 -0.030632 -0.008757 9.65959 5.91702 6.21666 -0.122067 -0.030632 0.008757 3.56383 3.07418 3.21190 -0.024461 0.011274 0.059676 15.13897 3.07418 6.27501 0.024461 0.011274 -0.059676 24.86720 5.15354 6.32164 0.024461 -0.011274 -0.059676 13.29207 5.15354 3.25854 -0.024461 -0.011274 0.059676 11.96037 0.00000 7.95228 -0.072303 0.000000 0.016152 6.74243 0.00000 1.53463 0.072303 0.000000 -0.016152 1.62272 0.00000 2.28666 -0.019133 0.000000 0.029984 17.08009 0.00000 7.20025 0.019133 -0.000000 -0.029984 0.18207 0.00000 2.95064 0.120773 0.000000 0.096762 18.52074 0.00000 6.53627 -0.120773 0.000000 -0.096762 10.61008 0.00000 7.27189 0.245725 0.000000 0.003732 8.09272 0.00000 2.21502 -0.245725 0.000000 -0.003732 9.06018 0.00000 7.61532 0.042827 0.000000 -0.114949 9.64263 0.00000 1.87159 -0.042827 0.000000 0.114949 4.28912 2.50854 6.83842 0.060024 0.012818 0.046520 14.41369 2.50854 2.64850 -0.060024 0.012818 -0.046520 24.14192 5.71918 2.69513 -0.060024 -0.012818 -0.046520 14.01735 5.71918 6.88505 0.060024 -0.012818 0.046520 3.08887 2.06215 5.92107 -0.076165 -0.043328 -0.056510 15.61393 2.06215 3.56584 0.076165 -0.043328 0.056510 25.34216 6.16556 3.61247 0.076165 0.043328 0.056510 12.81710 6.16556 5.96771 -0.076165 0.043328 -0.056510 20.81256 6.02071 1.46403 0.100004 -0.022194 0.056245 17.34671 6.02071 8.11615 -0.100004 -0.022194 -0.056245 7.61848 2.20701 8.06952 -0.100004 0.022194 -0.056245 11.08433 2.20701 1.41739 0.100004 0.022194 0.056245 19.46087 6.46751 2.16762 0.105193 0.059900 0.095653 18.69840 6.46751 7.41256 -0.105193 0.059900 -0.095653 8.97017 1.76020 7.36592 -0.105193 -0.059900 -0.095653 9.73264 1.76020 2.12099 0.105193 -0.059900 0.095653 20.21039 1.77941 6.21355 0.064136 -0.004307 0.025320 17.94888 1.77941 3.36664 -0.064136 -0.004307 -0.025320 8.22065 6.44830 3.32000 -0.064136 0.004307 -0.025320 10.48216 6.44830 6.16691 0.064136 0.004307 0.025320 18.75999 1.77850 6.79071 -0.000617 -0.162076 0.165744 19.39928 1.77850 2.78947 0.000617 -0.162076 -0.165744 9.67104 6.44922 2.74284 0.000617 0.162076 -0.165744 9.03176 6.44922 6.74408 -0.000617 0.162076 0.165744 3.64623 2.09572 3.10909 0.026745 -0.004633 0.028737 15.05658 2.09572 6.37782 -0.026745 -0.004633 -0.028737 24.78481 6.13199 6.42446 -0.026745 0.004633 -0.028737 13.37446 6.13199 3.15573 0.026745 0.004633 0.028737 22.17906 3.30459 2.83799 0.006948 -0.037339 -0.014862 15.98021 3.30459 6.74220 -0.006948 -0.037339 0.014862 6.25198 4.92313 6.69556 -0.006948 0.037339 0.014862 12.45083 4.92313 2.79135 0.006948 0.037339 -0.014862 12.88628 0.00000 7.60170 0.144331 0.000000 0.037334 5.81652 0.00000 1.88522 -0.144331 -0.000000 -0.037334 11.97313 0.00000 8.93174 0.164029 0.000000 0.095376 6.72968 0.00000 0.55517 -0.164029 -0.000000 -0.095376 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7685770504 eV energy without entropy= -687.7685770504 energy(sigma->0) = -687.76857705 d Force = 0.4048545E-01[ 0.130E-01, 0.679E-01] d Energy = 0.4158535E-01-0.110E-02 d Force = 0.1099464E+02[ 0.109E+02, 0.111E+02] d Ewald = 0.2687761E+02-0.159E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1543019E-01 (-0.1953806E+00) number of electron 560.0000036 magnetization augmentation part 35.1463253 magnetization free energy = -0.675567616656E+03 energy without entropy= -0.675567616656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.8388929E-03 (-0.4990064E-02) number of electron 560.0000036 magnetization augmentation part 35.1728821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1120 1.1120 free energy = -0.675568455549E+03 energy without entropy= -0.675568455549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.6632463E-03 (-0.2241967E-03) number of electron 560.0000036 magnetization augmentation part 35.1800268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 1.1660 1.5248 free energy = -0.675567792302E+03 energy without entropy= -0.675567792302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.8892444E-04 (-0.6273024E-04) number of electron 560.0000036 magnetization augmentation part 35.1751842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 2.0798 1.0310 1.0310 free energy = -0.675567703378E+03 energy without entropy= -0.675567703378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.9077245E-05 (-0.9526512E-05) number of electron 560.0000036 magnetization augmentation part 35.1751842 magnetization free energy = -0.675567712455E+03 energy without entropy= -0.675567712455E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2435 2 -35.2435 3 -34.9329 4 -34.9329 5 -34.8593 6 -34.8593 7 -34.8593 8 -34.8593 9 -39.1395 10 -39.2672 11 -38.9033 12 -38.9033 13 -38.6760 14 -38.6760 15 -38.6760 16 -38.6760 17 -94.8766 18 -94.8766 19 -94.8766 20 -94.8766 21 -94.6716 22 -94.6716 23 -94.6716 24 -94.6716 25 -93.8086 26 -93.8086 27 -93.5464 28 -93.5464 29 -93.2367 30 -93.2367 31 -93.2367 32 -93.2367 33 -74.2327 34 -74.2327 35 -74.2327 36 -74.2327 37 -74.3661 38 -74.3661 39 -74.3661 40 -74.3661 41 -74.4134 42 -74.4134 43 -74.4134 44 -74.4134 45 -74.4839 46 -74.4839 47 -74.4839 48 -74.4839 49 -74.3444 50 -74.3444 51 -74.3444 52 -74.3444 53 -74.3839 54 -74.3839 55 -74.3839 56 -74.3839 57 -74.4409 58 -74.4409 59 -74.4409 60 -74.4409 61 -73.9915 62 -73.9915 63 -73.9915 64 -73.9915 65 -76.0514 66 -76.0514 67 -75.4911 68 -75.4911 69 -75.1557 70 -75.1557 71 -75.1557 72 -75.1557 73 -74.6724 74 -74.6724 75 -74.6724 76 -74.6724 77 -75.0108 78 -75.0108 79 -75.0108 80 -75.0108 81 -75.0305 82 -75.0305 83 -75.0305 84 -75.0305 85 -75.3160 86 -75.3160 87 -39.2124 88 -39.2124 89 -40.0099 90 -40.0099 91 -38.1325 92 -38.1325 93 -39.7260 94 -39.7260 95 -38.2833 96 -38.2833 97 -38.2833 98 -38.2833 99 -38.7803 100 -38.7803 101 -38.7803 102 -38.7803 103 -37.9750 104 -37.9751 105 -37.9750 106 -37.9751 107 -38.6061 108 -38.6061 109 -38.6061 110 -38.6061 111 -38.6532 112 -38.6531 113 -38.6532 114 -38.6531 115 -38.8860 116 -38.8859 117 -38.8860 118 -38.8859 119 -38.5795 120 -38.5795 121 -38.5795 122 -38.5795 123 -38.2613 124 -38.2614 125 -38.2613 126 -38.2614 127 -38.7253 128 -38.7253 129 -38.9055 130 -38.9055 E-fermi : -0.1489 XC(G=0): -8.6140 alpha+bet : -7.8378 Fermi energy: -0.1489280208 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9684 2.00000 2 -27.9683 2.00000 3 -27.6746 2.00000 4 -27.6745 2.00000 5 -27.5974 2.00000 6 -27.5973 2.00000 7 -27.5908 2.00000 8 -27.5907 2.00000 9 -23.3456 2.00000 10 -23.3356 2.00000 11 -23.2784 2.00000 12 -23.2755 2.00000 13 -23.0974 2.00000 14 -23.0904 2.00000 15 -23.0389 2.00000 16 -23.0330 2.00000 17 -20.7485 2.00000 18 -20.7374 2.00000 19 -20.3968 2.00000 20 -20.3836 2.00000 21 -19.8725 2.00000 22 -19.8678 2.00000 23 -19.8238 2.00000 24 -19.7864 2.00000 25 -19.7833 2.00000 26 -19.7831 2.00000 27 -19.7753 2.00000 28 -19.7711 2.00000 29 -19.7581 2.00000 30 -19.7364 2.00000 31 -19.7012 2.00000 32 -19.6827 2.00000 33 -19.6484 2.00000 34 -19.6383 2.00000 35 -19.4694 2.00000 36 -19.4436 2.00000 37 -19.3767 2.00000 38 -19.3465 2.00000 39 -19.1787 2.00000 40 -19.1394 2.00000 41 -19.1172 2.00000 42 -19.1150 2.00000 43 -19.0818 2.00000 44 -19.0751 2.00000 45 -19.0606 2.00000 46 -19.0504 2.00000 47 -19.0137 2.00000 48 -19.0043 2.00000 49 -18.9754 2.00000 50 -18.9727 2.00000 51 -18.9452 2.00000 52 -18.9171 2.00000 53 -18.9065 2.00000 54 -18.8930 2.00000 55 -18.8617 2.00000 56 -18.8342 2.00000 57 -18.8292 2.00000 58 -18.8256 2.00000 59 -18.7822 2.00000 60 -18.7695 2.00000 61 -18.7285 2.00000 62 -18.7178 2.00000 63 -13.4331 2.00000 64 -13.4323 2.00000 65 -13.0964 2.00000 66 -13.0963 2.00000 67 -12.9841 2.00000 68 -12.9819 2.00000 69 -12.8512 2.00000 70 -12.8511 2.00000 71 -11.4971 2.00000 72 -11.4969 2.00000 73 -11.4704 2.00000 74 -11.4677 2.00000 75 -11.4426 2.00000 76 -11.4424 2.00000 77 -11.2135 2.00000 78 -11.2103 2.00000 79 -11.2003 2.00000 80 -11.1982 2.00000 81 -11.1871 2.00000 82 -11.1804 2.00000 83 -11.1785 2.00000 84 -11.1677 2.00000 85 -11.1446 2.00000 86 -11.1434 2.00000 87 -11.1123 2.00000 88 -11.1085 2.00000 89 -11.1037 2.00000 90 -11.1026 2.00000 91 -11.1004 2.00000 92 -11.0958 2.00000 93 -11.0802 2.00000 94 -11.0801 2.00000 95 -9.4455 2.00000 96 -9.2600 2.00000 97 -9.2160 2.00000 98 -9.0509 2.00000 99 -9.0422 2.00000 100 -8.8263 2.00000 101 -8.7523 2.00000 102 -8.6758 2.00000 103 -8.6461 2.00000 104 -8.6257 2.00000 105 -8.3607 2.00000 106 -8.3333 2.00000 107 -7.9546 2.00000 108 -7.9451 2.00000 109 -7.8743 2.00000 110 -7.7836 2.00000 111 -7.6822 2.00000 112 -7.6804 2.00000 113 -7.6759 2.00000 114 -7.5735 2.00000 115 -7.5651 2.00000 116 -7.5412 2.00000 117 -7.5393 2.00000 118 -7.5343 2.00000 119 -7.5168 2.00000 120 -7.4295 2.00000 121 -7.3935 2.00000 122 -7.3567 2.00000 123 -7.3387 2.00000 124 -7.2875 2.00000 125 -7.0225 2.00000 126 -6.9427 2.00000 127 -6.8810 2.00000 128 -6.8774 2.00000 129 -6.7227 2.00000 130 -6.7022 2.00000 131 -6.6056 2.00000 132 -6.5906 2.00000 133 -6.5525 2.00000 134 -6.5507 2.00000 135 -6.5407 2.00000 136 -6.4088 2.00000 137 -6.3443 2.00000 138 -6.3272 2.00000 139 -6.2444 2.00000 140 -6.2062 2.00000 141 -6.1797 2.00000 142 -6.1675 2.00000 143 -6.1112 2.00000 144 -6.1043 2.00000 145 -5.9371 2.00000 146 -5.9187 2.00000 147 -5.7506 2.00000 148 -5.6871 2.00000 149 -5.6340 2.00000 150 -5.6232 2.00000 151 -5.4363 2.00000 152 -5.3705 2.00000 153 -5.3354 2.00000 154 -5.3174 2.00000 155 -5.0011 2.00000 156 -4.9387 2.00000 157 -4.9276 2.00000 158 -4.7259 2.00000 159 -4.7051 2.00000 160 -4.6102 2.00000 161 -4.6080 2.00000 162 -4.4824 2.00000 163 -4.4819 2.00000 164 -4.3756 2.00000 165 -4.2784 2.00000 166 -4.2244 2.00000 167 -4.1275 2.00000 168 -4.0032 2.00000 169 -3.9186 2.00000 170 -3.7989 2.00000 171 -3.6309 2.00000 172 -3.6197 2.00000 173 -3.5023 2.00000 174 -3.4947 2.00000 175 -3.4935 2.00000 176 -3.4390 2.00000 177 -3.4245 2.00000 178 -3.3639 2.00000 179 -3.3300 2.00000 180 -3.3039 2.00000 181 -3.2703 2.00000 182 -3.2474 2.00000 183 -3.2182 2.00000 184 -3.2040 2.00000 185 -3.1755 2.00000 186 -3.1535 2.00000 187 -3.1271 2.00000 188 -3.0910 2.00000 189 -3.0865 2.00000 190 -3.0215 2.00000 191 -2.9715 2.00000 192 -2.9622 2.00000 193 -2.9530 2.00000 194 -2.9516 2.00000 195 -2.8891 2.00000 196 -2.8561 2.00000 197 -2.8328 2.00000 198 -2.8274 2.00000 199 -2.8074 2.00000 200 -2.7601 2.00000 201 -2.7359 2.00000 202 -2.6252 2.00000 203 -2.6131 2.00000 204 -2.5968 2.00000 205 -2.5530 2.00000 206 -2.5504 2.00000 207 -2.5282 2.00000 208 -2.4671 2.00000 209 -2.4663 2.00000 210 -2.4092 2.00000 211 -2.3806 2.00000 212 -2.3569 2.00000 213 -2.3368 2.00000 214 -2.3165 2.00000 215 -2.2970 2.00000 216 -2.2808 2.00000 217 -2.2735 2.00000 218 -2.1704 2.00000 219 -2.1382 2.00000 220 -2.1168 2.00000 221 -2.1023 2.00000 222 -2.0894 2.00000 223 -2.0872 2.00000 224 -1.9120 2.00000 225 -1.8371 2.00000 226 -1.8293 2.00000 227 -1.8245 2.00000 228 -1.7756 2.00000 229 -1.7050 2.00000 230 -1.6736 2.00000 231 -1.6227 2.00000 232 -1.6214 2.00000 233 -1.6008 2.00000 234 -1.5394 2.00000 235 -1.5323 2.00000 236 -1.4782 2.00000 237 -1.4565 2.00000 238 -1.4386 2.00000 239 -1.4315 2.00000 240 -1.3994 2.00000 241 -1.3878 2.00000 242 -1.3492 2.00000 243 -1.3042 2.00000 244 -1.2907 2.00000 245 -1.2166 2.00000 246 -1.1625 2.00000 247 -1.1512 2.00000 248 -1.1505 2.00000 249 -1.0727 2.00000 250 -1.0608 2.00000 251 -1.0305 2.00000 252 -1.0186 2.00000 253 -1.0147 2.00000 254 -0.9749 2.00000 255 -0.9605 2.00000 256 -0.9312 2.00000 257 -0.9176 2.00000 258 -0.9079 2.00000 259 -0.8852 2.00000 260 -0.8803 2.00000 261 -0.8661 2.00000 262 -0.8522 2.00000 263 -0.8329 2.00000 264 -0.8127 2.00000 265 -0.7909 2.00000 266 -0.7503 2.00000 267 -0.7360 2.00000 268 -0.7155 2.00000 269 -0.7107 2.00000 270 -0.6953 2.00000 271 -0.6931 2.00000 272 -0.6709 2.00000 273 -0.6490 2.00000 274 -0.6472 2.00000 275 -0.5464 2.00000 276 -0.5392 2.00000 277 -0.5358 2.00000 278 -0.5268 2.00000 279 -0.4921 2.00000 280 -0.4528 2.00000 281 4.4246 0.00000 282 5.2251 0.00000 283 5.7318 0.00000 284 6.0424 0.00000 285 6.0993 0.00000 286 6.4563 0.00000 287 6.4653 0.00000 288 6.5142 0.00000 289 6.5474 0.00000 290 6.6008 0.00000 291 6.9925 0.00000 292 7.0103 0.00000 293 7.0473 0.00000 294 7.1672 0.00000 295 7.2198 0.00000 296 7.2945 0.00000 297 7.3927 0.00000 298 7.3994 0.00000 299 7.5248 0.00000 300 7.5327 0.00000 301 7.6077 0.00000 302 7.6568 0.00000 303 7.6794 0.00000 304 7.7511 0.00000 305 7.7600 0.00000 306 7.8086 0.00000 307 7.8776 0.00000 308 7.8984 0.00000 309 7.9224 0.00000 310 7.9306 0.00000 311 8.0108 0.00000 312 8.0314 0.00000 313 8.0378 0.00000 314 8.0742 0.00000 315 8.1582 0.00000 316 8.1782 0.00000 317 8.2084 0.00000 318 8.2265 0.00000 319 8.2459 0.00000 320 8.2551 0.00000 321 8.2813 0.00000 322 8.2898 0.00000 323 8.3756 0.00000 324 8.4057 0.00000 325 8.4245 0.00000 326 8.4497 0.00000 327 8.4642 0.00000 328 8.5187 0.00000 329 8.5759 0.00000 330 8.5838 0.00000 331 8.5887 0.00000 332 8.6390 0.00000 333 8.7224 0.00000 334 8.7412 0.00000 335 8.7506 0.00000 336 8.8382 0.00000 337 8.8711 0.00000 338 8.9057 0.00000 339 8.9207 0.00000 340 8.9212 0.00000 341 8.9263 0.00000 342 8.9908 0.00000 343 8.9953 0.00000 344 9.0259 0.00000 345 9.0591 0.00000 346 9.1052 0.00000 347 9.1076 0.00000 348 9.1595 0.00000 349 9.1687 0.00000 350 9.2056 0.00000 351 9.2309 0.00000 352 9.2965 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9684 2.00000 2 -27.9683 2.00000 3 -27.6745 2.00000 4 -27.6745 2.00000 5 -27.5974 2.00000 6 -27.5974 2.00000 7 -27.5908 2.00000 8 -27.5908 2.00000 9 -23.3447 2.00000 10 -23.3366 2.00000 11 -23.2793 2.00000 12 -23.2745 2.00000 13 -23.0980 2.00000 14 -23.0898 2.00000 15 -23.0382 2.00000 16 -23.0337 2.00000 17 -20.7485 2.00000 18 -20.7374 2.00000 19 -20.3969 2.00000 20 -20.3837 2.00000 21 -19.8709 2.00000 22 -19.8700 2.00000 23 -19.8198 2.00000 24 -19.7951 2.00000 25 -19.7824 2.00000 26 -19.7803 2.00000 27 -19.7767 2.00000 28 -19.7718 2.00000 29 -19.7530 2.00000 30 -19.7351 2.00000 31 -19.6986 2.00000 32 -19.6923 2.00000 33 -19.6426 2.00000 34 -19.6401 2.00000 35 -19.4696 2.00000 36 -19.4429 2.00000 37 -19.3760 2.00000 38 -19.3474 2.00000 39 -19.1778 2.00000 40 -19.1438 2.00000 41 -19.1194 2.00000 42 -19.1122 2.00000 43 -19.0778 2.00000 44 -19.0747 2.00000 45 -19.0622 2.00000 46 -19.0501 2.00000 47 -19.0154 2.00000 48 -19.0010 2.00000 49 -18.9798 2.00000 50 -18.9680 2.00000 51 -18.9478 2.00000 52 -18.9169 2.00000 53 -18.9072 2.00000 54 -18.8930 2.00000 55 -18.8608 2.00000 56 -18.8350 2.00000 57 -18.8276 2.00000 58 -18.8262 2.00000 59 -18.7815 2.00000 60 -18.7702 2.00000 61 -18.7293 2.00000 62 -18.7172 2.00000 63 -13.4328 2.00000 64 -13.4325 2.00000 65 -13.0967 2.00000 66 -13.0960 2.00000 67 -12.9835 2.00000 68 -12.9824 2.00000 69 -12.8517 2.00000 70 -12.8504 2.00000 71 -11.4975 2.00000 72 -11.4968 2.00000 73 -11.4695 2.00000 74 -11.4685 2.00000 75 -11.4426 2.00000 76 -11.4424 2.00000 77 -11.2118 2.00000 78 -11.2117 2.00000 79 -11.2007 2.00000 80 -11.2007 2.00000 81 -11.1832 2.00000 82 -11.1820 2.00000 83 -11.1742 2.00000 84 -11.1730 2.00000 85 -11.1437 2.00000 86 -11.1437 2.00000 87 -11.1107 2.00000 88 -11.1105 2.00000 89 -11.1031 2.00000 90 -11.1027 2.00000 91 -11.0986 2.00000 92 -11.0983 2.00000 93 -11.0801 2.00000 94 -11.0800 2.00000 95 -9.4179 2.00000 96 -9.3222 2.00000 97 -9.1838 2.00000 98 -9.1058 2.00000 99 -8.9338 2.00000 100 -8.8495 2.00000 101 -8.7693 2.00000 102 -8.6769 2.00000 103 -8.6737 2.00000 104 -8.6150 2.00000 105 -8.3591 2.00000 106 -8.3304 2.00000 107 -7.9533 2.00000 108 -7.9470 2.00000 109 -7.8701 2.00000 110 -7.7878 2.00000 111 -7.6799 2.00000 112 -7.6798 2.00000 113 -7.6497 2.00000 114 -7.6130 2.00000 115 -7.5640 2.00000 116 -7.5487 2.00000 117 -7.5318 2.00000 118 -7.5102 2.00000 119 -7.4789 2.00000 120 -7.4456 2.00000 121 -7.4173 2.00000 122 -7.3765 2.00000 123 -7.3209 2.00000 124 -7.2921 2.00000 125 -6.9913 2.00000 126 -6.9707 2.00000 127 -6.9135 2.00000 128 -6.9103 2.00000 129 -6.6717 2.00000 130 -6.6710 2.00000 131 -6.6227 2.00000 132 -6.6223 2.00000 133 -6.5455 2.00000 134 -6.5422 2.00000 135 -6.4806 2.00000 136 -6.4043 2.00000 137 -6.3922 2.00000 138 -6.3475 2.00000 139 -6.2380 2.00000 140 -6.1950 2.00000 141 -6.1911 2.00000 142 -6.1672 2.00000 143 -6.1061 2.00000 144 -6.1055 2.00000 145 -5.9492 2.00000 146 -5.9063 2.00000 147 -5.7376 2.00000 148 -5.7001 2.00000 149 -5.6312 2.00000 150 -5.6179 2.00000 151 -5.4386 2.00000 152 -5.3616 2.00000 153 -5.3347 2.00000 154 -5.3310 2.00000 155 -4.9746 2.00000 156 -4.9697 2.00000 157 -4.8693 2.00000 158 -4.7871 2.00000 159 -4.7114 2.00000 160 -4.6113 2.00000 161 -4.5620 2.00000 162 -4.5158 2.00000 163 -4.4892 2.00000 164 -4.3469 2.00000 165 -4.2826 2.00000 166 -4.2383 2.00000 167 -4.1230 2.00000 168 -4.0117 2.00000 169 -3.9327 2.00000 170 -3.8096 2.00000 171 -3.6027 2.00000 172 -3.5827 2.00000 173 -3.5308 2.00000 174 -3.5208 2.00000 175 -3.4735 2.00000 176 -3.4433 2.00000 177 -3.4106 2.00000 178 -3.3871 2.00000 179 -3.3602 2.00000 180 -3.3326 2.00000 181 -3.2317 2.00000 182 -3.2308 2.00000 183 -3.1910 2.00000 184 -3.1869 2.00000 185 -3.1641 2.00000 186 -3.1453 2.00000 187 -3.1257 2.00000 188 -3.1254 2.00000 189 -3.0795 2.00000 190 -3.0710 2.00000 191 -2.9727 2.00000 192 -2.9629 2.00000 193 -2.9423 2.00000 194 -2.9242 2.00000 195 -2.8969 2.00000 196 -2.8791 2.00000 197 -2.8523 2.00000 198 -2.8324 2.00000 199 -2.8054 2.00000 200 -2.7601 2.00000 201 -2.6881 2.00000 202 -2.6825 2.00000 203 -2.6027 2.00000 204 -2.5807 2.00000 205 -2.5518 2.00000 206 -2.5376 2.00000 207 -2.4946 2.00000 208 -2.4815 2.00000 209 -2.4212 2.00000 210 -2.3944 2.00000 211 -2.3785 2.00000 212 -2.3566 2.00000 213 -2.3379 2.00000 214 -2.3343 2.00000 215 -2.3026 2.00000 216 -2.2946 2.00000 217 -2.2324 2.00000 218 -2.2253 2.00000 219 -2.1373 2.00000 220 -2.1168 2.00000 221 -2.1098 2.00000 222 -2.0886 2.00000 223 -2.0594 2.00000 224 -1.9368 2.00000 225 -1.8542 2.00000 226 -1.8327 2.00000 227 -1.7994 2.00000 228 -1.7923 2.00000 229 -1.6867 2.00000 230 -1.6843 2.00000 231 -1.6261 2.00000 232 -1.6162 2.00000 233 -1.5825 2.00000 234 -1.5661 2.00000 235 -1.5064 2.00000 236 -1.5023 2.00000 237 -1.4533 2.00000 238 -1.4453 2.00000 239 -1.4259 2.00000 240 -1.4126 2.00000 241 -1.3685 2.00000 242 -1.3497 2.00000 243 -1.3094 2.00000 244 -1.2953 2.00000 245 -1.2431 2.00000 246 -1.1730 2.00000 247 -1.1362 2.00000 248 -1.1239 2.00000 249 -1.0550 2.00000 250 -1.0449 2.00000 251 -1.0378 2.00000 252 -1.0366 2.00000 253 -0.9983 2.00000 254 -0.9979 2.00000 255 -0.9581 2.00000 256 -0.9580 2.00000 257 -0.9133 2.00000 258 -0.9122 2.00000 259 -0.8961 2.00000 260 -0.8770 2.00000 261 -0.8539 2.00000 262 -0.8312 2.00000 263 -0.8235 2.00000 264 -0.8145 2.00000 265 -0.7644 2.00000 266 -0.7503 2.00000 267 -0.7436 2.00000 268 -0.7274 2.00000 269 -0.7107 2.00000 270 -0.7103 2.00000 271 -0.6909 2.00000 272 -0.6723 2.00000 273 -0.6510 2.00000 274 -0.6484 2.00000 275 -0.5911 2.00000 276 -0.5315 2.00000 277 -0.5295 2.00000 278 -0.5068 2.00000 279 -0.4769 2.00000 280 -0.4710 2.00000 281 4.7425 0.00000 282 4.8409 0.00000 283 5.7896 0.00000 284 5.9238 0.00000 285 6.0637 0.00000 286 6.3021 0.00000 287 6.4476 0.00000 288 6.5374 0.00000 289 6.6950 0.00000 290 6.8801 0.00000 291 6.8852 0.00000 292 6.9990 0.00000 293 7.1662 0.00000 294 7.1848 0.00000 295 7.2774 0.00000 296 7.2884 0.00000 297 7.3654 0.00000 298 7.4377 0.00000 299 7.4794 0.00000 300 7.5592 0.00000 301 7.6026 0.00000 302 7.6503 0.00000 303 7.6800 0.00000 304 7.6935 0.00000 305 7.7744 0.00000 306 7.7819 0.00000 307 7.8443 0.00000 308 7.8886 0.00000 309 7.8983 0.00000 310 7.9230 0.00000 311 7.9639 0.00000 312 8.0041 0.00000 313 8.0430 0.00000 314 8.0981 0.00000 315 8.1385 0.00000 316 8.1459 0.00000 317 8.1550 0.00000 318 8.2254 0.00000 319 8.2525 0.00000 320 8.2657 0.00000 321 8.2990 0.00000 322 8.3004 0.00000 323 8.3914 0.00000 324 8.3985 0.00000 325 8.4438 0.00000 326 8.4955 0.00000 327 8.5311 0.00000 328 8.5462 0.00000 329 8.5671 0.00000 330 8.6218 0.00000 331 8.6422 0.00000 332 8.6676 0.00000 333 8.7316 0.00000 334 8.7430 0.00000 335 8.7739 0.00000 336 8.7817 0.00000 337 8.8392 0.00000 338 8.8640 0.00000 339 8.8650 0.00000 340 8.8896 0.00000 341 8.9173 0.00000 342 8.9274 0.00000 343 8.9735 0.00000 344 9.0498 0.00000 345 9.0669 0.00000 346 9.0901 0.00000 347 9.1466 0.00000 348 9.1720 0.00000 349 9.1892 0.00000 350 9.2133 0.00000 351 9.2611 0.00000 352 9.2977 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9684 2.00000 2 -27.9683 2.00000 3 -27.6746 2.00000 4 -27.6745 2.00000 5 -27.5974 2.00000 6 -27.5973 2.00000 7 -27.5908 2.00000 8 -27.5907 2.00000 9 -23.3437 2.00000 10 -23.3375 2.00000 11 -23.2804 2.00000 12 -23.2735 2.00000 13 -23.0986 2.00000 14 -23.0892 2.00000 15 -23.0376 2.00000 16 -23.0343 2.00000 17 -20.7485 2.00000 18 -20.7375 2.00000 19 -20.3968 2.00000 20 -20.3837 2.00000 21 -19.8714 2.00000 22 -19.8700 2.00000 23 -19.8145 2.00000 24 -19.7951 2.00000 25 -19.7897 2.00000 26 -19.7819 2.00000 27 -19.7805 2.00000 28 -19.7678 2.00000 29 -19.7521 2.00000 30 -19.7287 2.00000 31 -19.7031 2.00000 32 -19.6925 2.00000 33 -19.6458 2.00000 34 -19.6359 2.00000 35 -19.4697 2.00000 36 -19.4431 2.00000 37 -19.3757 2.00000 38 -19.3479 2.00000 39 -19.1767 2.00000 40 -19.1476 2.00000 41 -19.1227 2.00000 42 -19.1088 2.00000 43 -19.0752 2.00000 44 -19.0751 2.00000 45 -19.0619 2.00000 46 -19.0491 2.00000 47 -19.0203 2.00000 48 -18.9956 2.00000 49 -18.9785 2.00000 50 -18.9684 2.00000 51 -18.9513 2.00000 52 -18.9176 2.00000 53 -18.9077 2.00000 54 -18.8927 2.00000 55 -18.8587 2.00000 56 -18.8359 2.00000 57 -18.8271 2.00000 58 -18.8268 2.00000 59 -18.7806 2.00000 60 -18.7710 2.00000 61 -18.7302 2.00000 62 -18.7166 2.00000 63 -13.4334 2.00000 64 -13.4319 2.00000 65 -13.0970 2.00000 66 -13.0957 2.00000 67 -12.9829 2.00000 68 -12.9829 2.00000 69 -12.8522 2.00000 70 -12.8498 2.00000 71 -11.4978 2.00000 72 -11.4966 2.00000 73 -11.4692 2.00000 74 -11.4687 2.00000 75 -11.4425 2.00000 76 -11.4425 2.00000 77 -11.2132 2.00000 78 -11.2102 2.00000 79 -11.1998 2.00000 80 -11.1986 2.00000 81 -11.1887 2.00000 82 -11.1803 2.00000 83 -11.1781 2.00000 84 -11.1687 2.00000 85 -11.1443 2.00000 86 -11.1443 2.00000 87 -11.1124 2.00000 88 -11.1083 2.00000 89 -11.1052 2.00000 90 -11.1015 2.00000 91 -11.1012 2.00000 92 -11.0948 2.00000 93 -11.0804 2.00000 94 -11.0800 2.00000 95 -9.4467 2.00000 96 -9.2495 2.00000 97 -9.1964 2.00000 98 -9.0697 2.00000 99 -9.0150 2.00000 100 -8.8636 2.00000 101 -8.8020 2.00000 102 -8.6758 2.00000 103 -8.6408 2.00000 104 -8.5788 2.00000 105 -8.3597 2.00000 106 -8.3329 2.00000 107 -7.9522 2.00000 108 -7.9487 2.00000 109 -7.8719 2.00000 110 -7.7896 2.00000 111 -7.6703 2.00000 112 -7.6641 2.00000 113 -7.6448 2.00000 114 -7.6136 2.00000 115 -7.5917 2.00000 116 -7.5507 2.00000 117 -7.5270 2.00000 118 -7.5113 2.00000 119 -7.4586 2.00000 120 -7.4510 2.00000 121 -7.4295 2.00000 122 -7.3903 2.00000 123 -7.3422 2.00000 124 -7.2884 2.00000 125 -7.0048 2.00000 126 -6.9190 2.00000 127 -6.9074 2.00000 128 -6.8875 2.00000 129 -6.7596 2.00000 130 -6.7132 2.00000 131 -6.5786 2.00000 132 -6.5735 2.00000 133 -6.5649 2.00000 134 -6.5034 2.00000 135 -6.4703 2.00000 136 -6.4203 2.00000 137 -6.4151 2.00000 138 -6.3539 2.00000 139 -6.2403 2.00000 140 -6.1943 2.00000 141 -6.1874 2.00000 142 -6.1591 2.00000 143 -6.1148 2.00000 144 -6.0990 2.00000 145 -5.9637 2.00000 146 -5.8900 2.00000 147 -5.7250 2.00000 148 -5.7132 2.00000 149 -5.6303 2.00000 150 -5.6128 2.00000 151 -5.4383 2.00000 152 -5.3870 2.00000 153 -5.3603 2.00000 154 -5.2805 2.00000 155 -4.9898 2.00000 156 -4.9547 2.00000 157 -4.8191 2.00000 158 -4.8119 2.00000 159 -4.7519 2.00000 160 -4.5887 2.00000 161 -4.5821 2.00000 162 -4.5367 2.00000 163 -4.4638 2.00000 164 -4.3372 2.00000 165 -4.2864 2.00000 166 -4.2497 2.00000 167 -4.1269 2.00000 168 -4.0085 2.00000 169 -3.9388 2.00000 170 -3.7910 2.00000 171 -3.6235 2.00000 172 -3.6185 2.00000 173 -3.5553 2.00000 174 -3.4760 2.00000 175 -3.4644 2.00000 176 -3.4498 2.00000 177 -3.4157 2.00000 178 -3.4000 2.00000 179 -3.3553 2.00000 180 -3.3346 2.00000 181 -3.2286 2.00000 182 -3.2217 2.00000 183 -3.2059 2.00000 184 -3.1853 2.00000 185 -3.1676 2.00000 186 -3.1335 2.00000 187 -3.1171 2.00000 188 -3.0911 2.00000 189 -3.0844 2.00000 190 -3.0598 2.00000 191 -2.9682 2.00000 192 -2.9586 2.00000 193 -2.9556 2.00000 194 -2.9003 2.00000 195 -2.8951 2.00000 196 -2.8938 2.00000 197 -2.8544 2.00000 198 -2.8447 2.00000 199 -2.7801 2.00000 200 -2.7523 2.00000 201 -2.6902 2.00000 202 -2.6119 2.00000 203 -2.5999 2.00000 204 -2.5899 2.00000 205 -2.5758 2.00000 206 -2.5568 2.00000 207 -2.5463 2.00000 208 -2.4525 2.00000 209 -2.4124 2.00000 210 -2.4071 2.00000 211 -2.3969 2.00000 212 -2.3807 2.00000 213 -2.3464 2.00000 214 -2.3266 2.00000 215 -2.2996 2.00000 216 -2.2663 2.00000 217 -2.2598 2.00000 218 -2.1971 2.00000 219 -2.1629 2.00000 220 -2.1139 2.00000 221 -2.0939 2.00000 222 -2.0854 2.00000 223 -2.0783 2.00000 224 -1.9196 2.00000 225 -1.8736 2.00000 226 -1.8446 2.00000 227 -1.8038 2.00000 228 -1.7695 2.00000 229 -1.6957 2.00000 230 -1.6666 2.00000 231 -1.6252 2.00000 232 -1.6159 2.00000 233 -1.5919 2.00000 234 -1.5378 2.00000 235 -1.5280 2.00000 236 -1.4917 2.00000 237 -1.4693 2.00000 238 -1.4387 2.00000 239 -1.4244 2.00000 240 -1.4102 2.00000 241 -1.3768 2.00000 242 -1.3443 2.00000 243 -1.3352 2.00000 244 -1.2999 2.00000 245 -1.2686 2.00000 246 -1.1694 2.00000 247 -1.1191 2.00000 248 -1.0916 2.00000 249 -1.0585 2.00000 250 -1.0440 2.00000 251 -1.0371 2.00000 252 -1.0365 2.00000 253 -1.0296 2.00000 254 -1.0116 2.00000 255 -0.9560 2.00000 256 -0.9180 2.00000 257 -0.9177 2.00000 258 -0.8988 2.00000 259 -0.8727 2.00000 260 -0.8654 2.00000 261 -0.8564 2.00000 262 -0.8385 2.00000 263 -0.8218 2.00000 264 -0.8089 2.00000 265 -0.7780 2.00000 266 -0.7584 2.00000 267 -0.7526 2.00000 268 -0.7481 2.00000 269 -0.7426 2.00000 270 -0.6951 2.00000 271 -0.6895 2.00000 272 -0.6563 2.00000 273 -0.6529 2.00000 274 -0.6457 2.00000 275 -0.5750 2.00000 276 -0.5696 2.00000 277 -0.5261 2.00000 278 -0.5153 2.00000 279 -0.4780 2.00000 280 -0.4446 2.00000 281 4.8592 0.00000 282 5.0046 0.00000 283 5.2454 0.00000 284 6.0573 0.00000 285 6.0576 0.00000 286 6.4130 0.00000 287 6.4637 0.00000 288 6.4689 0.00000 289 6.6750 0.00000 290 6.7459 0.00000 291 7.0589 0.00000 292 7.0743 0.00000 293 7.1640 0.00000 294 7.1768 0.00000 295 7.2947 0.00000 296 7.3701 0.00000 297 7.4214 0.00000 298 7.4358 0.00000 299 7.4553 0.00000 300 7.5849 0.00000 301 7.5859 0.00000 302 7.5979 0.00000 303 7.7156 0.00000 304 7.7644 0.00000 305 7.7672 0.00000 306 7.7922 0.00000 307 7.8223 0.00000 308 7.8658 0.00000 309 7.8846 0.00000 310 7.9297 0.00000 311 7.9424 0.00000 312 7.9972 0.00000 313 8.0680 0.00000 314 8.0863 0.00000 315 8.0915 0.00000 316 8.1510 0.00000 317 8.1921 0.00000 318 8.2197 0.00000 319 8.2712 0.00000 320 8.2771 0.00000 321 8.2935 0.00000 322 8.3523 0.00000 323 8.3533 0.00000 324 8.4026 0.00000 325 8.4284 0.00000 326 8.4874 0.00000 327 8.4929 0.00000 328 8.5541 0.00000 329 8.5777 0.00000 330 8.5881 0.00000 331 8.5930 0.00000 332 8.6489 0.00000 333 8.7074 0.00000 334 8.7222 0.00000 335 8.7250 0.00000 336 8.8105 0.00000 337 8.8136 0.00000 338 8.8422 0.00000 339 8.8785 0.00000 340 8.9486 0.00000 341 8.9487 0.00000 342 8.9743 0.00000 343 8.9868 0.00000 344 8.9878 0.00000 345 8.9958 0.00000 346 9.0610 0.00000 347 9.1126 0.00000 348 9.1774 0.00000 349 9.2022 0.00000 350 9.2200 0.00000 351 9.2508 0.00000 352 9.2827 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9684 2.00000 2 -27.9683 2.00000 3 -27.6746 2.00000 4 -27.6745 2.00000 5 -27.5974 2.00000 6 -27.5973 2.00000 7 -27.5908 2.00000 8 -27.5908 2.00000 9 -23.3452 2.00000 10 -23.3352 2.00000 11 -23.2782 2.00000 12 -23.2752 2.00000 13 -23.0977 2.00000 14 -23.0908 2.00000 15 -23.0390 2.00000 16 -23.0331 2.00000 17 -20.7442 2.00000 18 -20.7417 2.00000 19 -20.3918 2.00000 20 -20.3888 2.00000 21 -19.8756 2.00000 22 -19.8681 2.00000 23 -19.8414 2.00000 24 -19.7844 2.00000 25 -19.7817 2.00000 26 -19.7787 2.00000 27 -19.7713 2.00000 28 -19.7660 2.00000 29 -19.7630 2.00000 30 -19.7155 2.00000 31 -19.6973 2.00000 32 -19.6932 2.00000 33 -19.6450 2.00000 34 -19.6405 2.00000 35 -19.4976 2.00000 36 -19.4101 2.00000 37 -19.3921 2.00000 38 -19.3274 2.00000 39 -19.1742 2.00000 40 -19.1387 2.00000 41 -19.1196 2.00000 42 -19.1186 2.00000 43 -19.0801 2.00000 44 -19.0785 2.00000 45 -19.0598 2.00000 46 -19.0540 2.00000 47 -19.0144 2.00000 48 -19.0030 2.00000 49 -18.9862 2.00000 50 -18.9653 2.00000 51 -18.9479 2.00000 52 -18.9175 2.00000 53 -18.9058 2.00000 54 -18.8950 2.00000 55 -18.8614 2.00000 56 -18.8379 2.00000 57 -18.8272 2.00000 58 -18.8269 2.00000 59 -18.7812 2.00000 60 -18.7689 2.00000 61 -18.7281 2.00000 62 -18.7172 2.00000 63 -13.4384 2.00000 64 -13.4383 2.00000 65 -13.0874 2.00000 66 -13.0863 2.00000 67 -12.9849 2.00000 68 -12.9829 2.00000 69 -12.8519 2.00000 70 -12.8501 2.00000 71 -11.4987 2.00000 72 -11.4975 2.00000 73 -11.4700 2.00000 74 -11.4685 2.00000 75 -11.4464 2.00000 76 -11.4459 2.00000 77 -11.2127 2.00000 78 -11.2088 2.00000 79 -11.2001 2.00000 80 -11.1987 2.00000 81 -11.1869 2.00000 82 -11.1802 2.00000 83 -11.1789 2.00000 84 -11.1686 2.00000 85 -11.1445 2.00000 86 -11.1434 2.00000 87 -11.1127 2.00000 88 -11.1088 2.00000 89 -11.1055 2.00000 90 -11.1027 2.00000 91 -11.0989 2.00000 92 -11.0954 2.00000 93 -11.0799 2.00000 94 -11.0792 2.00000 95 -9.3531 2.00000 96 -9.1744 2.00000 97 -9.1467 2.00000 98 -9.1109 2.00000 99 -8.9584 2.00000 100 -8.9307 2.00000 101 -8.9044 2.00000 102 -8.7669 2.00000 103 -8.6699 2.00000 104 -8.6482 2.00000 105 -8.3538 2.00000 106 -8.3475 2.00000 107 -7.9512 2.00000 108 -7.9466 2.00000 109 -7.8426 2.00000 110 -7.8154 2.00000 111 -7.6807 2.00000 112 -7.6675 2.00000 113 -7.6439 2.00000 114 -7.5747 2.00000 115 -7.5673 2.00000 116 -7.5597 2.00000 117 -7.5422 2.00000 118 -7.4943 2.00000 119 -7.4657 2.00000 120 -7.4383 2.00000 121 -7.3876 2.00000 122 -7.3714 2.00000 123 -7.3613 2.00000 124 -7.2758 2.00000 125 -7.0376 2.00000 126 -6.9786 2.00000 127 -6.8483 2.00000 128 -6.8017 2.00000 129 -6.7050 2.00000 130 -6.7007 2.00000 131 -6.6226 2.00000 132 -6.5955 2.00000 133 -6.5369 2.00000 134 -6.4719 2.00000 135 -6.4644 2.00000 136 -6.4031 2.00000 137 -6.3272 2.00000 138 -6.3099 2.00000 139 -6.3034 2.00000 140 -6.2713 2.00000 141 -6.2664 2.00000 142 -6.1596 2.00000 143 -6.1340 2.00000 144 -6.1288 2.00000 145 -5.9241 2.00000 146 -5.9200 2.00000 147 -5.7548 2.00000 148 -5.6774 2.00000 149 -5.6553 2.00000 150 -5.6154 2.00000 151 -5.4508 2.00000 152 -5.3487 2.00000 153 -5.2908 2.00000 154 -5.2879 2.00000 155 -5.0288 2.00000 156 -4.9664 2.00000 157 -4.8812 2.00000 158 -4.7441 2.00000 159 -4.7198 2.00000 160 -4.6489 2.00000 161 -4.5873 2.00000 162 -4.4878 2.00000 163 -4.4665 2.00000 164 -4.3448 2.00000 165 -4.2822 2.00000 166 -4.2547 2.00000 167 -4.1311 2.00000 168 -3.9739 2.00000 169 -3.9178 2.00000 170 -3.8530 2.00000 171 -3.6379 2.00000 172 -3.5852 2.00000 173 -3.5568 2.00000 174 -3.5012 2.00000 175 -3.4572 2.00000 176 -3.4267 2.00000 177 -3.4174 2.00000 178 -3.3830 2.00000 179 -3.3493 2.00000 180 -3.3392 2.00000 181 -3.2216 2.00000 182 -3.1918 2.00000 183 -3.1902 2.00000 184 -3.1553 2.00000 185 -3.1336 2.00000 186 -3.1091 2.00000 187 -3.0918 2.00000 188 -3.0837 2.00000 189 -3.0644 2.00000 190 -3.0513 2.00000 191 -3.0452 2.00000 192 -2.9918 2.00000 193 -2.9823 2.00000 194 -2.9589 2.00000 195 -2.8806 2.00000 196 -2.8336 2.00000 197 -2.8204 2.00000 198 -2.8104 2.00000 199 -2.8003 2.00000 200 -2.7260 2.00000 201 -2.7099 2.00000 202 -2.7015 2.00000 203 -2.6315 2.00000 204 -2.6305 2.00000 205 -2.6165 2.00000 206 -2.5721 2.00000 207 -2.5466 2.00000 208 -2.5282 2.00000 209 -2.4648 2.00000 210 -2.4292 2.00000 211 -2.4132 2.00000 212 -2.3737 2.00000 213 -2.2893 2.00000 214 -2.2801 2.00000 215 -2.2713 2.00000 216 -2.2553 2.00000 217 -2.2345 2.00000 218 -2.1689 2.00000 219 -2.1248 2.00000 220 -2.1161 2.00000 221 -2.0464 2.00000 222 -2.0346 2.00000 223 -1.9514 2.00000 224 -1.8542 2.00000 225 -1.8528 2.00000 226 -1.8366 2.00000 227 -1.8335 2.00000 228 -1.8156 2.00000 229 -1.7076 2.00000 230 -1.6967 2.00000 231 -1.6070 2.00000 232 -1.6060 2.00000 233 -1.6060 2.00000 234 -1.5799 2.00000 235 -1.5636 2.00000 236 -1.5488 2.00000 237 -1.5457 2.00000 238 -1.5020 2.00000 239 -1.4168 2.00000 240 -1.4003 2.00000 241 -1.3785 2.00000 242 -1.3428 2.00000 243 -1.2860 2.00000 244 -1.2823 2.00000 245 -1.1764 2.00000 246 -1.1715 2.00000 247 -1.1496 2.00000 248 -1.1148 2.00000 249 -1.1055 2.00000 250 -1.0380 2.00000 251 -1.0247 2.00000 252 -1.0160 2.00000 253 -1.0059 2.00000 254 -0.9954 2.00000 255 -0.9778 2.00000 256 -0.9774 2.00000 257 -0.9227 2.00000 258 -0.9105 2.00000 259 -0.8995 2.00000 260 -0.8986 2.00000 261 -0.8565 2.00000 262 -0.8185 2.00000 263 -0.8183 2.00000 264 -0.8078 2.00000 265 -0.7941 2.00000 266 -0.7771 2.00000 267 -0.7596 2.00000 268 -0.7505 2.00000 269 -0.7324 2.00000 270 -0.7234 2.00000 271 -0.7155 2.00000 272 -0.6757 2.00000 273 -0.6663 2.00000 274 -0.6100 2.00000 275 -0.5404 2.00000 276 -0.5397 2.00000 277 -0.5346 2.00000 278 -0.5283 2.00000 279 -0.4805 2.00000 280 -0.4491 2.00000 281 4.9454 0.00000 282 5.0196 0.00000 283 5.7338 0.00000 284 5.9086 0.00000 285 6.0797 0.00000 286 6.1186 0.00000 287 6.4848 0.00000 288 6.6175 0.00000 289 6.6542 0.00000 290 6.8834 0.00000 291 6.9256 0.00000 292 6.9837 0.00000 293 7.0384 0.00000 294 7.0506 0.00000 295 7.2852 0.00000 296 7.3035 0.00000 297 7.3041 0.00000 298 7.4236 0.00000 299 7.4353 0.00000 300 7.5104 0.00000 301 7.5330 0.00000 302 7.5739 0.00000 303 7.6554 0.00000 304 7.7049 0.00000 305 7.7405 0.00000 306 7.7580 0.00000 307 7.7910 0.00000 308 7.8574 0.00000 309 7.9123 0.00000 310 7.9858 0.00000 311 8.0187 0.00000 312 8.0262 0.00000 313 8.0532 0.00000 314 8.0661 0.00000 315 8.0767 0.00000 316 8.1472 0.00000 317 8.1636 0.00000 318 8.2150 0.00000 319 8.2289 0.00000 320 8.3199 0.00000 321 8.3672 0.00000 322 8.3738 0.00000 323 8.3946 0.00000 324 8.4598 0.00000 325 8.4709 0.00000 326 8.4830 0.00000 327 8.5239 0.00000 328 8.5553 0.00000 329 8.5566 0.00000 330 8.6656 0.00000 331 8.6718 0.00000 332 8.6902 0.00000 333 8.7212 0.00000 334 8.7835 0.00000 335 8.7869 0.00000 336 8.7945 0.00000 337 8.7991 0.00000 338 8.8697 0.00000 339 8.8933 0.00000 340 8.9069 0.00000 341 8.9862 0.00000 342 8.9937 0.00000 343 9.0084 0.00000 344 9.0829 0.00000 345 9.0926 0.00000 346 9.1156 0.00000 347 9.1249 0.00000 348 9.1757 0.00000 349 9.1979 0.00000 350 9.2427 0.00000 351 9.2842 0.00000 352 9.3083 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9684 2.00000 2 -27.9683 2.00000 3 -27.6745 2.00000 4 -27.6745 2.00000 5 -27.5973 2.00000 6 -27.5973 2.00000 7 -27.5908 2.00000 8 -27.5908 2.00000 9 -23.3444 2.00000 10 -23.3362 2.00000 11 -23.2792 2.00000 12 -23.2743 2.00000 13 -23.0984 2.00000 14 -23.0902 2.00000 15 -23.0385 2.00000 16 -23.0338 2.00000 17 -20.7444 2.00000 18 -20.7419 2.00000 19 -20.3919 2.00000 20 -20.3889 2.00000 21 -19.8759 2.00000 22 -19.8719 2.00000 23 -19.8314 2.00000 24 -19.7907 2.00000 25 -19.7834 2.00000 26 -19.7806 2.00000 27 -19.7755 2.00000 28 -19.7670 2.00000 29 -19.7540 2.00000 30 -19.7138 2.00000 31 -19.6986 2.00000 32 -19.6959 2.00000 33 -19.6427 2.00000 34 -19.6419 2.00000 35 -19.4971 2.00000 36 -19.4109 2.00000 37 -19.3924 2.00000 38 -19.3266 2.00000 39 -19.1736 2.00000 40 -19.1432 2.00000 41 -19.1219 2.00000 42 -19.1158 2.00000 43 -19.0803 2.00000 44 -19.0761 2.00000 45 -19.0603 2.00000 46 -19.0524 2.00000 47 -19.0161 2.00000 48 -19.0003 2.00000 49 -18.9816 2.00000 50 -18.9726 2.00000 51 -18.9486 2.00000 52 -18.9174 2.00000 53 -18.9067 2.00000 54 -18.8930 2.00000 55 -18.8623 2.00000 56 -18.8361 2.00000 57 -18.8284 2.00000 58 -18.8267 2.00000 59 -18.7809 2.00000 60 -18.7697 2.00000 61 -18.7287 2.00000 62 -18.7169 2.00000 63 -13.4387 2.00000 64 -13.4380 2.00000 65 -13.0874 2.00000 66 -13.0863 2.00000 67 -12.9843 2.00000 68 -12.9835 2.00000 69 -12.8511 2.00000 70 -12.8506 2.00000 71 -11.4986 2.00000 72 -11.4979 2.00000 73 -11.4698 2.00000 74 -11.4687 2.00000 75 -11.4463 2.00000 76 -11.4459 2.00000 77 -11.2108 2.00000 78 -11.2107 2.00000 79 -11.2005 2.00000 80 -11.2002 2.00000 81 -11.1835 2.00000 82 -11.1823 2.00000 83 -11.1748 2.00000 84 -11.1735 2.00000 85 -11.1437 2.00000 86 -11.1437 2.00000 87 -11.1113 2.00000 88 -11.1109 2.00000 89 -11.1036 2.00000 90 -11.1036 2.00000 91 -11.0975 2.00000 92 -11.0975 2.00000 93 -11.0796 2.00000 94 -11.0792 2.00000 95 -9.3569 2.00000 96 -9.1503 2.00000 97 -9.1445 2.00000 98 -9.1229 2.00000 99 -8.9416 2.00000 100 -8.9404 2.00000 101 -8.9274 2.00000 102 -8.7606 2.00000 103 -8.6694 2.00000 104 -8.6497 2.00000 105 -8.3531 2.00000 106 -8.3464 2.00000 107 -7.9503 2.00000 108 -7.9473 2.00000 109 -7.8294 2.00000 110 -7.8251 2.00000 111 -7.6715 2.00000 112 -7.6645 2.00000 113 -7.6594 2.00000 114 -7.5924 2.00000 115 -7.5758 2.00000 116 -7.5430 2.00000 117 -7.5067 2.00000 118 -7.4990 2.00000 119 -7.4617 2.00000 120 -7.4587 2.00000 121 -7.4040 2.00000 122 -7.3756 2.00000 123 -7.3615 2.00000 124 -7.2620 2.00000 125 -7.0387 2.00000 126 -7.0025 2.00000 127 -6.8428 2.00000 128 -6.8066 2.00000 129 -6.6989 2.00000 130 -6.6509 2.00000 131 -6.6211 2.00000 132 -6.6189 2.00000 133 -6.5138 2.00000 134 -6.5085 2.00000 135 -6.4699 2.00000 136 -6.4169 2.00000 137 -6.3169 2.00000 138 -6.3107 2.00000 139 -6.3011 2.00000 140 -6.2779 2.00000 141 -6.2346 2.00000 142 -6.1545 2.00000 143 -6.1532 2.00000 144 -6.1343 2.00000 145 -5.9417 2.00000 146 -5.9063 2.00000 147 -5.7299 2.00000 148 -5.6972 2.00000 149 -5.6540 2.00000 150 -5.5999 2.00000 151 -5.4511 2.00000 152 -5.3507 2.00000 153 -5.3073 2.00000 154 -5.2869 2.00000 155 -5.0019 2.00000 156 -5.0016 2.00000 157 -4.8452 2.00000 158 -4.7782 2.00000 159 -4.7295 2.00000 160 -4.5948 2.00000 161 -4.5802 2.00000 162 -4.5309 2.00000 163 -4.4703 2.00000 164 -4.3477 2.00000 165 -4.2773 2.00000 166 -4.2631 2.00000 167 -4.1250 2.00000 168 -3.9823 2.00000 169 -3.9156 2.00000 170 -3.8577 2.00000 171 -3.6373 2.00000 172 -3.5868 2.00000 173 -3.5763 2.00000 174 -3.4601 2.00000 175 -3.4519 2.00000 176 -3.4380 2.00000 177 -3.4125 2.00000 178 -3.4005 2.00000 179 -3.3457 2.00000 180 -3.3394 2.00000 181 -3.2176 2.00000 182 -3.1990 2.00000 183 -3.1634 2.00000 184 -3.1417 2.00000 185 -3.1316 2.00000 186 -3.1127 2.00000 187 -3.1015 2.00000 188 -3.0806 2.00000 189 -3.0655 2.00000 190 -3.0511 2.00000 191 -3.0486 2.00000 192 -3.0213 2.00000 193 -3.0112 2.00000 194 -2.9090 2.00000 195 -2.8563 2.00000 196 -2.8430 2.00000 197 -2.8271 2.00000 198 -2.8125 2.00000 199 -2.7677 2.00000 200 -2.7394 2.00000 201 -2.6963 2.00000 202 -2.6880 2.00000 203 -2.6825 2.00000 204 -2.6544 2.00000 205 -2.6159 2.00000 206 -2.5877 2.00000 207 -2.5503 2.00000 208 -2.5369 2.00000 209 -2.4145 2.00000 210 -2.4056 2.00000 211 -2.3845 2.00000 212 -2.3615 2.00000 213 -2.3176 2.00000 214 -2.2918 2.00000 215 -2.2838 2.00000 216 -2.2692 2.00000 217 -2.2025 2.00000 218 -2.1917 2.00000 219 -2.1395 2.00000 220 -2.1265 2.00000 221 -2.0321 2.00000 222 -2.0248 2.00000 223 -1.9659 2.00000 224 -1.8605 2.00000 225 -1.8540 2.00000 226 -1.8460 2.00000 227 -1.8314 2.00000 228 -1.8163 2.00000 229 -1.7174 2.00000 230 -1.6768 2.00000 231 -1.6193 2.00000 232 -1.6115 2.00000 233 -1.5943 2.00000 234 -1.5721 2.00000 235 -1.5534 2.00000 236 -1.5468 2.00000 237 -1.5343 2.00000 238 -1.5262 2.00000 239 -1.4228 2.00000 240 -1.4025 2.00000 241 -1.3586 2.00000 242 -1.3563 2.00000 243 -1.2939 2.00000 244 -1.2860 2.00000 245 -1.1886 2.00000 246 -1.1813 2.00000 247 -1.1415 2.00000 248 -1.0858 2.00000 249 -1.0686 2.00000 250 -1.0522 2.00000 251 -1.0374 2.00000 252 -1.0243 2.00000 253 -1.0206 2.00000 254 -1.0047 2.00000 255 -0.9869 2.00000 256 -0.9675 2.00000 257 -0.9224 2.00000 258 -0.9119 2.00000 259 -0.8866 2.00000 260 -0.8637 2.00000 261 -0.8574 2.00000 262 -0.8351 2.00000 263 -0.8149 2.00000 264 -0.8047 2.00000 265 -0.7914 2.00000 266 -0.7901 2.00000 267 -0.7567 2.00000 268 -0.7365 2.00000 269 -0.7336 2.00000 270 -0.7173 2.00000 271 -0.7062 2.00000 272 -0.6969 2.00000 273 -0.6503 2.00000 274 -0.6477 2.00000 275 -0.5748 2.00000 276 -0.5386 2.00000 277 -0.5145 2.00000 278 -0.5093 2.00000 279 -0.4739 2.00000 280 -0.4631 2.00000 281 5.0511 0.00000 282 5.1227 0.00000 283 5.5504 0.00000 284 5.6866 0.00000 285 6.2184 0.00000 286 6.2609 0.00000 287 6.3426 0.00000 288 6.3906 0.00000 289 6.7458 0.00000 290 6.8327 0.00000 291 6.9073 0.00000 292 6.9878 0.00000 293 7.1350 0.00000 294 7.2133 0.00000 295 7.2826 0.00000 296 7.3249 0.00000 297 7.3559 0.00000 298 7.4017 0.00000 299 7.4485 0.00000 300 7.5440 0.00000 301 7.5636 0.00000 302 7.5654 0.00000 303 7.6408 0.00000 304 7.7347 0.00000 305 7.7609 0.00000 306 7.7954 0.00000 307 7.8132 0.00000 308 7.8905 0.00000 309 7.9087 0.00000 310 7.9486 0.00000 311 8.0101 0.00000 312 8.0490 0.00000 313 8.0501 0.00000 314 8.0809 0.00000 315 8.0894 0.00000 316 8.1192 0.00000 317 8.1575 0.00000 318 8.1945 0.00000 319 8.2257 0.00000 320 8.2305 0.00000 321 8.3052 0.00000 322 8.3133 0.00000 323 8.3450 0.00000 324 8.4497 0.00000 325 8.4665 0.00000 326 8.4681 0.00000 327 8.5186 0.00000 328 8.5475 0.00000 329 8.6098 0.00000 330 8.6494 0.00000 331 8.6607 0.00000 332 8.6905 0.00000 333 8.6957 0.00000 334 8.7829 0.00000 335 8.7962 0.00000 336 8.8009 0.00000 337 8.8264 0.00000 338 8.8634 0.00000 339 8.8838 0.00000 340 8.9047 0.00000 341 8.9972 0.00000 342 9.0028 0.00000 343 9.0612 0.00000 344 9.0861 0.00000 345 9.0933 0.00000 346 9.1302 0.00000 347 9.1456 0.00000 348 9.1560 0.00000 349 9.2446 0.00000 350 9.2606 0.00000 351 9.2984 0.00000 352 9.3169 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9684 2.00000 2 -27.9683 2.00000 3 -27.6746 2.00000 4 -27.6745 2.00000 5 -27.5974 2.00000 6 -27.5973 2.00000 7 -27.5908 2.00000 8 -27.5908 2.00000 9 -23.3434 2.00000 10 -23.3371 2.00000 11 -23.2803 2.00000 12 -23.2733 2.00000 13 -23.0990 2.00000 14 -23.0895 2.00000 15 -23.0378 2.00000 16 -23.0345 2.00000 17 -20.7443 2.00000 18 -20.7419 2.00000 19 -20.3919 2.00000 20 -20.3890 2.00000 21 -19.8791 2.00000 22 -19.8706 2.00000 23 -19.8213 2.00000 24 -19.7974 2.00000 25 -19.7844 2.00000 26 -19.7828 2.00000 27 -19.7808 2.00000 28 -19.7609 2.00000 29 -19.7554 2.00000 30 -19.7096 2.00000 31 -19.7006 2.00000 32 -19.6961 2.00000 33 -19.6427 2.00000 34 -19.6411 2.00000 35 -19.4976 2.00000 36 -19.4118 2.00000 37 -19.3928 2.00000 38 -19.3253 2.00000 39 -19.1729 2.00000 40 -19.1467 2.00000 41 -19.1254 2.00000 42 -19.1129 2.00000 43 -19.0803 2.00000 44 -19.0741 2.00000 45 -19.0599 2.00000 46 -19.0505 2.00000 47 -19.0185 2.00000 48 -18.9978 2.00000 49 -18.9825 2.00000 50 -18.9699 2.00000 51 -18.9510 2.00000 52 -18.9184 2.00000 53 -18.9076 2.00000 54 -18.8925 2.00000 55 -18.8631 2.00000 56 -18.8337 2.00000 57 -18.8295 2.00000 58 -18.8267 2.00000 59 -18.7799 2.00000 60 -18.7706 2.00000 61 -18.7293 2.00000 62 -18.7164 2.00000 63 -13.4392 2.00000 64 -13.4375 2.00000 65 -13.0873 2.00000 66 -13.0863 2.00000 67 -12.9841 2.00000 68 -12.9837 2.00000 69 -12.8521 2.00000 70 -12.8495 2.00000 71 -11.4985 2.00000 72 -11.4982 2.00000 73 -11.4710 2.00000 74 -11.4674 2.00000 75 -11.4462 2.00000 76 -11.4461 2.00000 77 -11.2124 2.00000 78 -11.2088 2.00000 79 -11.1996 2.00000 80 -11.1993 2.00000 81 -11.1882 2.00000 82 -11.1801 2.00000 83 -11.1785 2.00000 84 -11.1696 2.00000 85 -11.1443 2.00000 86 -11.1441 2.00000 87 -11.1128 2.00000 88 -11.1086 2.00000 89 -11.1069 2.00000 90 -11.1018 2.00000 91 -11.0996 2.00000 92 -11.0946 2.00000 93 -11.0799 2.00000 94 -11.0788 2.00000 95 -9.3596 2.00000 96 -9.1456 2.00000 97 -9.1345 2.00000 98 -9.1052 2.00000 99 -8.9990 2.00000 100 -8.9432 2.00000 101 -8.8997 2.00000 102 -8.7538 2.00000 103 -8.6707 2.00000 104 -8.6517 2.00000 105 -8.3528 2.00000 106 -8.3461 2.00000 107 -7.9519 2.00000 108 -7.9462 2.00000 109 -7.8216 2.00000 110 -7.8138 2.00000 111 -7.6730 2.00000 112 -7.6650 2.00000 113 -7.6478 2.00000 114 -7.6283 2.00000 115 -7.5862 2.00000 116 -7.5375 2.00000 117 -7.5084 2.00000 118 -7.4711 2.00000 119 -7.4685 2.00000 120 -7.4328 2.00000 121 -7.4252 2.00000 122 -7.4179 2.00000 123 -7.3541 2.00000 124 -7.2582 2.00000 125 -7.0110 2.00000 126 -7.0012 2.00000 127 -6.8399 2.00000 128 -6.7766 2.00000 129 -6.7214 2.00000 130 -6.7055 2.00000 131 -6.6170 2.00000 132 -6.5729 2.00000 133 -6.5421 2.00000 134 -6.5059 2.00000 135 -6.4871 2.00000 136 -6.4083 2.00000 137 -6.3055 2.00000 138 -6.3012 2.00000 139 -6.2989 2.00000 140 -6.2753 2.00000 141 -6.2308 2.00000 142 -6.1928 2.00000 143 -6.1329 2.00000 144 -6.1251 2.00000 145 -5.9623 2.00000 146 -5.8802 2.00000 147 -5.7218 2.00000 148 -5.7148 2.00000 149 -5.6526 2.00000 150 -5.5875 2.00000 151 -5.4513 2.00000 152 -5.3497 2.00000 153 -5.3438 2.00000 154 -5.2562 2.00000 155 -5.0209 2.00000 156 -4.9865 2.00000 157 -4.8379 2.00000 158 -4.8001 2.00000 159 -4.7281 2.00000 160 -4.5836 2.00000 161 -4.5429 2.00000 162 -4.5341 2.00000 163 -4.5001 2.00000 164 -4.3678 2.00000 165 -4.2896 2.00000 166 -4.2494 2.00000 167 -4.1391 2.00000 168 -3.9704 2.00000 169 -3.9062 2.00000 170 -3.8472 2.00000 171 -3.6426 2.00000 172 -3.6423 2.00000 173 -3.5372 2.00000 174 -3.4663 2.00000 175 -3.4496 2.00000 176 -3.4306 2.00000 177 -3.4166 2.00000 178 -3.4047 2.00000 179 -3.3546 2.00000 180 -3.3376 2.00000 181 -3.1959 2.00000 182 -3.1578 2.00000 183 -3.1559 2.00000 184 -3.1538 2.00000 185 -3.1292 2.00000 186 -3.1230 2.00000 187 -3.0762 2.00000 188 -3.0754 2.00000 189 -3.0668 2.00000 190 -3.0450 2.00000 191 -3.0263 2.00000 192 -3.0120 2.00000 193 -3.0112 2.00000 194 -2.9859 2.00000 195 -2.9115 2.00000 196 -2.8321 2.00000 197 -2.8273 2.00000 198 -2.7643 2.00000 199 -2.7587 2.00000 200 -2.7457 2.00000 201 -2.6790 2.00000 202 -2.6733 2.00000 203 -2.6671 2.00000 204 -2.6563 2.00000 205 -2.6484 2.00000 206 -2.5609 2.00000 207 -2.5572 2.00000 208 -2.5416 2.00000 209 -2.4342 2.00000 210 -2.4227 2.00000 211 -2.4129 2.00000 212 -2.3501 2.00000 213 -2.3219 2.00000 214 -2.3166 2.00000 215 -2.2778 2.00000 216 -2.2361 2.00000 217 -2.1979 2.00000 218 -2.1959 2.00000 219 -2.1312 2.00000 220 -2.1230 2.00000 221 -2.0427 2.00000 222 -2.0317 2.00000 223 -1.9582 2.00000 224 -1.8741 2.00000 225 -1.8613 2.00000 226 -1.8497 2.00000 227 -1.8249 2.00000 228 -1.8095 2.00000 229 -1.7154 2.00000 230 -1.6650 2.00000 231 -1.6200 2.00000 232 -1.6029 2.00000 233 -1.5890 2.00000 234 -1.5880 2.00000 235 -1.5568 2.00000 236 -1.5512 2.00000 237 -1.5279 2.00000 238 -1.5160 2.00000 239 -1.4283 2.00000 240 -1.4077 2.00000 241 -1.3743 2.00000 242 -1.3535 2.00000 243 -1.3113 2.00000 244 -1.2851 2.00000 245 -1.1885 2.00000 246 -1.1819 2.00000 247 -1.0996 2.00000 248 -1.0893 2.00000 249 -1.0669 2.00000 250 -1.0627 2.00000 251 -1.0441 2.00000 252 -1.0382 2.00000 253 -1.0312 2.00000 254 -0.9890 2.00000 255 -0.9778 2.00000 256 -0.9714 2.00000 257 -0.9010 2.00000 258 -0.8897 2.00000 259 -0.8894 2.00000 260 -0.8881 2.00000 261 -0.8536 2.00000 262 -0.8205 2.00000 263 -0.8096 2.00000 264 -0.8042 2.00000 265 -0.8002 2.00000 266 -0.7793 2.00000 267 -0.7785 2.00000 268 -0.7626 2.00000 269 -0.7301 2.00000 270 -0.7179 2.00000 271 -0.6986 2.00000 272 -0.6866 2.00000 273 -0.6585 2.00000 274 -0.6336 2.00000 275 -0.5853 2.00000 276 -0.5531 2.00000 277 -0.5256 2.00000 278 -0.5064 2.00000 279 -0.4792 2.00000 280 -0.4385 2.00000 281 5.1098 0.00000 282 5.1559 0.00000 283 5.6737 0.00000 284 5.7611 0.00000 285 5.8003 0.00000 286 6.0292 0.00000 287 6.4726 0.00000 288 6.5391 0.00000 289 6.6634 0.00000 290 6.7641 0.00000 291 7.0003 0.00000 292 7.0970 0.00000 293 7.1563 0.00000 294 7.2189 0.00000 295 7.2334 0.00000 296 7.2736 0.00000 297 7.3931 0.00000 298 7.4042 0.00000 299 7.4761 0.00000 300 7.4915 0.00000 301 7.6300 0.00000 302 7.6932 0.00000 303 7.7057 0.00000 304 7.7288 0.00000 305 7.7431 0.00000 306 7.8392 0.00000 307 7.8890 0.00000 308 7.9106 0.00000 309 7.9299 0.00000 310 7.9433 0.00000 311 8.0115 0.00000 312 8.0132 0.00000 313 8.0523 0.00000 314 8.0703 0.00000 315 8.0726 0.00000 316 8.1090 0.00000 317 8.1091 0.00000 318 8.1903 0.00000 319 8.2097 0.00000 320 8.2195 0.00000 321 8.2475 0.00000 322 8.3180 0.00000 323 8.3226 0.00000 324 8.3395 0.00000 325 8.4389 0.00000 326 8.5440 0.00000 327 8.5798 0.00000 328 8.6011 0.00000 329 8.6068 0.00000 330 8.6373 0.00000 331 8.6539 0.00000 332 8.7122 0.00000 333 8.7183 0.00000 334 8.7228 0.00000 335 8.7394 0.00000 336 8.7455 0.00000 337 8.7820 0.00000 338 8.8231 0.00000 339 8.8455 0.00000 340 8.9218 0.00000 341 9.0238 0.00000 342 9.0408 0.00000 343 9.0783 0.00000 344 9.1211 0.00000 345 9.1444 0.00000 346 9.1776 0.00000 347 9.1982 0.00000 348 9.2008 0.00000 349 9.2272 0.00000 350 9.2464 0.00000 351 9.2651 0.00000 352 9.2665 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.155 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.155 -2.163 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.721 -0.000 -0.000 -16.475 -0.000 -0.000 -0.000 -0.001 -0.000 -16.724 0.002 -0.000 -16.478 0.001 -0.002 -0.003 -0.000 0.002 -16.722 -0.000 0.001 -16.477 0.000 0.000 -16.475 -0.000 -0.000 -16.226 -0.000 -0.000 -0.000 -0.001 -0.000 -16.478 0.001 -0.000 -16.229 0.001 -0.002 -0.003 -0.000 0.001 -16.477 -0.000 0.001 -16.227 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.001 -0.000 0.000 0.000 -0.003 0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.008 -0.051 0.000 0.009 0.052 -0.000 0.000 0.001 -0.001 0.000 -0.006 0.224 0.000 0.069 0.094 0.000 -0.062 -0.065 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 3.380 0.000 0.000 -1.352 0.000 0.000 0.045 0.010 0.000 0.000 0.000 -0.008 0.069 0.000 3.273 0.014 0.000 -1.280 -0.001 0.000 0.000 0.032 -0.007 -0.012 -0.051 0.094 0.000 0.014 3.333 0.000 -0.001 -1.322 0.000 0.000 -0.031 -0.020 0.008 0.000 0.000 -1.352 0.000 0.000 1.335 0.000 0.000 -0.034 -0.009 0.000 0.000 0.000 0.009 -0.062 0.000 -1.280 -0.001 0.000 1.297 -0.012 0.000 0.000 -0.027 0.011 0.011 0.052 -0.065 0.000 -0.001 -1.322 0.000 -0.012 1.321 0.000 0.000 0.024 0.018 -0.003 -0.000 0.000 0.045 0.000 0.000 -0.034 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.032 -0.031 0.000 -0.027 0.024 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.007 -0.020 0.000 0.011 0.018 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.012 0.008 0.000 0.011 -0.003 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2965475 Edisp (eV): -12.22852 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1148.75558 1148.75558 1148.75558 Ewald -5092.01836 -7906.78862 -7951.94825 0.00000 -0.00000 240.03233 Hartree 5866.54485 3979.26628 4246.89294 -0.00003 -0.00000 217.98263 E(xc) -2508.11911 -2513.51953 -2514.40772 0.00014 0.00001 0.50871 Local -8960.86665 -4481.54600 -4746.21645 0.00186 0.00005 -469.83664 n-local -687.70248 -694.32886 -699.05598 -0.01184 -0.00128 -0.35098 augment 152.54226 165.78353 167.37300 -0.00145 -0.00023 1.47797 Kinetic 10096.24348 10313.93051 10361.82098 0.06237 0.00651 9.05507 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.97809 -13.15662 -14.05987 -0.00000 0.00000 -0.00272 ------------------------------------------------------------------------------------- Total 2.40147 -1.60372 -0.84577 0.00000 0.00000 -1.13363 in kB 2.55970 -1.70939 -0.90150 0.00000 0.00000 -1.20832 external pressure = -0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1503.13 direct lattice vectors reciprocal lattice vectors 19.449377583 0.000000000 0.091634957 0.051396077 -0.060766546 0.004128255 9.724688791 8.228211562 0.045817478 0.000000000 0.121533093 0.000000000 -0.754151393 0.000000000 9.389058256 -0.000501613 0.000000000 0.106466664 length of vectors 19.449593449 12.738725872 9.419297175 0.079694243 0.121533093 0.106467845 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.140E+03 0.137E-05 0.524E+02 0.139E+03 0.112E-11 -.526E+02 0.125E+01 0.000E+00 0.271E+00 -.449E-02 -.206E-06 -.102E-02 0.140E+03 -.137E-05 -.524E+02 -.139E+03 -.378E-11 0.526E+02 -.125E+01 0.000E+00 -.271E+00 0.449E-02 0.206E-06 0.102E-02 -.146E+03 -.337E-05 0.616E+02 0.145E+03 0.128E-10 -.615E+02 0.109E+01 0.000E+00 -.814E-01 0.147E-01 0.258E-06 0.205E-02 0.146E+03 0.337E-05 -.616E+02 -.145E+03 -.139E-10 0.615E+02 -.109E+01 0.132E-22 0.814E-01 -.147E-01 -.258E-06 -.205E-02 -.350E+02 -.850E+02 -.675E+02 0.345E+02 0.842E+02 0.679E+02 0.475E+00 0.831E+00 -.187E+00 0.324E-03 0.389E-02 0.705E-02 0.350E+02 -.850E+02 0.675E+02 -.345E+02 0.842E+02 -.679E+02 -.475E+00 0.831E+00 0.187E+00 -.324E-03 0.389E-02 -.705E-02 0.350E+02 0.850E+02 0.675E+02 -.345E+02 -.842E+02 -.679E+02 -.475E+00 -.831E+00 0.187E+00 -.324E-03 -.389E-02 -.705E-02 -.350E+02 0.850E+02 -.675E+02 0.345E+02 -.842E+02 0.679E+02 0.475E+00 -.831E+00 -.187E+00 0.324E-03 -.389E-02 0.705E-02 -.886E-13 0.214E-13 -.274E-11 -.602E-12 0.919E-12 -.722E-13 0.124E-23 0.000E+00 0.165E-23 -.118E-11 -.642E-12 -.333E-12 0.106E-13 0.249E-13 0.528E-14 -.110E-12 -.157E-12 -.325E-13 0.414E-23 0.000E+00 -.331E-23 0.592E-12 0.118E-11 0.109E-11 -.670E-13 -.172E-13 -.372E-13 -.322E-11 0.797E-11 0.144E-11 -.129E-23 0.000E+00 0.000E+00 -.654E-12 -.799E-12 -.419E-12 -.798E-12 -.246E-12 0.214E-11 -.106E-12 -.574E-13 -.258E-13 0.310E-23 0.000E+00 0.000E+00 0.716E-12 0.756E-12 -.156E-11 0.459E+00 0.307E+01 -.179E+01 -.594E+00 -.261E+01 0.144E+01 0.102E+00 -.523E+00 0.384E+00 0.458E-03 0.260E-02 -.151E-02 -.459E+00 0.307E+01 0.179E+01 0.594E+00 -.261E+01 -.144E+01 -.102E+00 -.523E+00 -.384E+00 -.458E-03 0.260E-02 0.151E-02 -.459E+00 -.307E+01 0.179E+01 0.594E+00 0.261E+01 -.144E+01 -.102E+00 0.523E+00 -.384E+00 -.458E-03 -.260E-02 0.151E-02 0.459E+00 -.307E+01 -.179E+01 -.594E+00 0.261E+01 0.144E+01 0.102E+00 0.523E+00 0.384E+00 0.458E-03 -.260E-02 -.151E-02 -.452E+02 -.255E+01 0.334E+01 0.444E+02 0.123E+01 -.372E+01 0.963E+00 0.138E+01 0.403E+00 0.324E-02 0.967E-02 -.222E-02 0.452E+02 -.255E+01 -.334E+01 -.444E+02 0.123E+01 0.372E+01 -.963E+00 0.138E+01 -.403E+00 -.324E-02 0.967E-02 0.222E-02 0.452E+02 0.255E+01 -.334E+01 -.444E+02 -.123E+01 0.372E+01 -.963E+00 -.138E+01 -.403E+00 -.324E-02 -.967E-02 0.222E-02 -.452E+02 0.255E+01 0.334E+01 0.444E+02 -.123E+01 -.372E+01 0.963E+00 -.138E+01 0.403E+00 0.324E-02 -.967E-02 -.222E-02 0.495E+02 0.637E+01 0.427E+01 -.520E+02 -.547E+01 -.325E+01 0.248E+01 -.953E+00 -.103E+01 -.498E-02 0.444E-02 -.891E-03 -.495E+02 0.637E+01 -.427E+01 0.520E+02 -.547E+01 0.325E+01 -.248E+01 -.953E+00 0.103E+01 0.498E-02 0.444E-02 0.890E-03 -.495E+02 -.637E+01 -.427E+01 0.520E+02 0.547E+01 0.325E+01 -.248E+01 0.953E+00 0.103E+01 0.498E-02 -.444E-02 0.891E-03 0.495E+02 -.637E+01 0.427E+01 -.520E+02 0.547E+01 -.325E+01 0.248E+01 0.953E+00 -.103E+01 -.498E-02 -.444E-02 -.890E-03 0.894E+01 -.198E-05 -.570E+02 -.923E+01 0.738E-12 0.573E+02 0.247E+00 0.271E-19 -.223E+00 0.750E-02 0.364E-06 -.118E-02 -.894E+01 0.198E-05 0.570E+02 0.923E+01 -.709E-12 -.573E+02 -.247E+00 -.271E-19 0.223E+00 -.750E-02 -.364E-06 0.118E-02 0.496E+01 0.280E-06 0.770E+02 -.499E+01 -.542E-12 -.775E+02 -.929E-02 -.542E-19 0.533E+00 0.969E-02 0.127E-06 0.159E-02 -.496E+01 -.280E-06 -.770E+02 0.499E+01 -.191E-11 0.775E+02 0.929E-02 0.542E-19 -.533E+00 -.969E-02 -.127E-06 -.159E-02 0.101E+02 -.787E+02 0.316E+02 -.101E+02 0.788E+02 -.320E+02 0.119E+00 -.953E-01 0.379E+00 0.212E-02 0.232E-02 -.541E-03 -.101E+02 -.787E+02 -.316E+02 0.101E+02 0.788E+02 0.320E+02 -.119E+00 -.953E-01 -.379E+00 -.212E-02 0.232E-02 0.541E-03 -.101E+02 0.787E+02 -.316E+02 0.101E+02 -.788E+02 0.320E+02 -.119E+00 0.953E-01 -.379E+00 -.212E-02 -.232E-02 0.541E-03 0.101E+02 0.787E+02 0.316E+02 -.101E+02 -.788E+02 -.320E+02 0.119E+00 0.953E-01 0.379E+00 0.212E-02 -.232E-02 -.541E-03 0.147E+02 -.187E+03 0.116E+03 -.249E+02 0.221E+03 -.138E+03 0.102E+02 -.342E+02 0.224E+02 0.218E-02 0.685E-02 0.315E-02 -.147E+02 -.187E+03 -.116E+03 0.249E+02 0.221E+03 0.138E+03 -.102E+02 -.342E+02 -.224E+02 -.218E-02 0.685E-02 -.315E-02 -.147E+02 0.187E+03 -.116E+03 0.249E+02 -.221E+03 0.138E+03 -.102E+02 0.342E+02 -.224E+02 -.218E-02 -.685E-02 -.315E-02 0.147E+02 0.187E+03 0.116E+03 -.249E+02 -.221E+03 -.138E+03 0.102E+02 0.342E+02 0.224E+02 0.218E-02 -.685E-02 0.315E-02 0.979E+01 0.193E+03 0.124E+03 -.188E+02 -.227E+03 -.149E+03 0.896E+01 0.341E+02 0.255E+02 0.237E-02 0.631E-02 -.847E-02 -.979E+01 0.193E+03 -.124E+03 0.188E+02 -.227E+03 0.149E+03 -.896E+01 0.341E+02 -.255E+02 -.237E-02 0.631E-02 0.847E-02 -.979E+01 -.193E+03 -.124E+03 0.188E+02 0.227E+03 0.149E+03 -.896E+01 -.341E+02 -.255E+02 -.237E-02 -.631E-02 0.847E-02 0.979E+01 -.193E+03 0.124E+03 -.188E+02 0.227E+03 -.149E+03 0.896E+01 -.341E+02 0.255E+02 0.237E-02 -.631E-02 -.847E-02 0.313E+02 0.255E+02 -.215E+03 -.429E+02 -.306E+02 0.255E+03 0.115E+02 0.514E+01 -.395E+02 -.129E-03 0.694E-02 0.798E-02 -.313E+02 0.255E+02 0.215E+03 0.429E+02 -.306E+02 -.255E+03 -.115E+02 0.514E+01 0.395E+02 0.129E-03 0.694E-02 -.798E-02 -.313E+02 -.255E+02 0.215E+03 0.429E+02 0.306E+02 -.255E+03 -.115E+02 -.514E+01 0.395E+02 0.129E-03 -.694E-02 -.798E-02 0.313E+02 -.255E+02 -.215E+03 -.429E+02 0.306E+02 0.255E+03 0.115E+02 -.514E+01 -.395E+02 -.129E-03 -.694E-02 0.798E-02 -.319E+01 -.209E+03 0.881E+02 -.456E+01 0.246E+03 -.103E+03 0.777E+01 -.362E+02 0.148E+02 0.899E-03 0.872E-02 -.382E-02 0.319E+01 -.209E+03 -.881E+02 0.456E+01 0.246E+03 0.103E+03 -.777E+01 -.362E+02 -.148E+02 -.899E-03 0.872E-02 0.382E-02 0.319E+01 0.209E+03 -.881E+02 0.456E+01 -.246E+03 0.103E+03 -.777E+01 0.362E+02 -.148E+02 -.899E-03 -.872E-02 0.382E-02 -.319E+01 0.209E+03 0.881E+02 -.456E+01 -.246E+03 -.103E+03 0.777E+01 0.362E+02 0.148E+02 0.899E-03 -.872E-02 -.382E-02 0.103E+02 0.199E+03 0.101E+03 -.197E+02 -.233E+03 -.117E+03 0.943E+01 0.341E+02 0.162E+02 0.444E-02 -.126E-03 0.198E-02 -.103E+02 0.199E+03 -.101E+03 0.197E+02 -.233E+03 0.117E+03 -.943E+01 0.341E+02 -.162E+02 -.444E-02 -.126E-03 -.198E-02 -.103E+02 -.199E+03 -.101E+03 0.197E+02 0.233E+03 0.117E+03 -.943E+01 -.341E+02 -.162E+02 -.444E-02 0.126E-03 -.198E-02 0.103E+02 -.199E+03 0.101E+03 -.197E+02 0.233E+03 -.117E+03 0.943E+01 -.341E+02 0.162E+02 0.444E-02 0.126E-03 0.198E-02 0.210E+02 -.142E+02 -.210E+03 -.323E+02 0.183E+02 0.247E+03 0.112E+02 -.410E+01 -.369E+02 0.543E-02 0.668E-02 -.296E-02 -.210E+02 -.142E+02 0.210E+03 0.323E+02 0.183E+02 -.247E+03 -.112E+02 -.410E+01 0.369E+02 -.543E-02 0.668E-02 0.296E-02 -.210E+02 0.142E+02 0.210E+03 0.323E+02 -.183E+02 -.247E+03 -.112E+02 0.410E+01 0.369E+02 -.543E-02 -.668E-02 0.296E-02 0.210E+02 0.142E+02 -.210E+03 -.323E+02 -.183E+02 0.247E+03 0.112E+02 0.410E+01 -.369E+02 0.543E-02 -.668E-02 -.296E-02 -.245E+03 -.489E+02 -.896E+01 0.285E+03 0.554E+02 0.128E+02 -.401E+02 -.652E+01 -.390E+01 0.644E-02 0.490E-02 -.129E-03 0.245E+03 -.489E+02 0.896E+01 -.285E+03 0.554E+02 -.128E+02 0.401E+02 -.652E+01 0.390E+01 -.644E-02 0.490E-02 0.129E-03 0.245E+03 0.489E+02 0.896E+01 -.285E+03 -.554E+02 -.128E+02 0.401E+02 0.652E+01 0.390E+01 -.644E-02 -.490E-02 0.129E-03 -.245E+03 0.489E+02 -.896E+01 0.285E+03 -.554E+02 0.128E+02 -.401E+02 0.652E+01 -.390E+01 0.644E-02 -.490E-02 -.129E-03 -.277E+03 0.192E+02 0.148E+01 0.323E+03 -.201E+02 -.208E+00 -.468E+02 0.781E+00 -.132E+01 0.776E-02 0.200E-02 0.634E-03 0.277E+03 0.192E+02 -.148E+01 -.323E+03 -.201E+02 0.208E+00 0.468E+02 0.781E+00 0.132E+01 -.776E-02 0.200E-02 -.634E-03 0.277E+03 -.192E+02 -.148E+01 -.323E+03 0.201E+02 0.208E+00 0.468E+02 -.781E+00 0.132E+01 -.776E-02 -.200E-02 -.634E-03 -.277E+03 -.192E+02 0.148E+01 0.323E+03 0.201E+02 -.208E+00 -.468E+02 -.781E+00 -.132E+01 0.776E-02 -.200E-02 0.634E-03 -.967E+01 -.496E-05 -.104E+03 -.379E+01 0.114E-11 0.689E+02 0.134E+02 -.271E-19 0.352E+02 0.414E-02 -.158E-06 -.443E-02 0.967E+01 0.496E-05 0.104E+03 0.379E+01 -.256E-11 -.689E+02 -.134E+02 0.271E-19 -.352E+02 -.414E-02 0.158E-06 0.443E-02 0.207E+02 0.876E-05 -.855E+02 -.224E+02 0.648E-12 0.506E+02 0.140E+01 -.271E-19 0.348E+02 -.978E-02 -.352E-06 -.284E-02 -.207E+02 -.876E-05 0.855E+02 0.224E+02 0.289E-11 -.506E+02 -.140E+01 0.271E-19 -.348E+02 0.978E-02 0.352E-06 0.284E-02 0.280E+02 0.561E+02 0.211E+01 -.328E+02 -.219E+02 -.104E+02 0.483E+01 -.343E+02 0.832E+01 0.899E-02 0.444E-02 0.355E-02 -.280E+02 0.561E+02 -.211E+01 0.328E+02 -.219E+02 0.104E+02 -.483E+01 -.343E+02 -.832E+01 -.899E-02 0.444E-02 -.355E-02 -.280E+02 -.561E+02 -.211E+01 0.328E+02 0.219E+02 0.104E+02 -.483E+01 0.343E+02 -.832E+01 -.899E-02 -.444E-02 -.355E-02 0.280E+02 -.561E+02 0.211E+01 -.328E+02 0.219E+02 -.104E+02 0.483E+01 0.343E+02 0.832E+01 0.899E-02 -.444E-02 0.355E-02 -.936E+01 -.934E+02 0.116E+03 -.882E+01 0.704E+02 -.143E+03 0.181E+02 0.232E+02 0.272E+02 -.324E-02 0.235E-02 0.563E-02 0.936E+01 -.934E+02 -.116E+03 0.882E+01 0.704E+02 0.143E+03 -.181E+02 0.232E+02 -.272E+02 0.324E-02 0.235E-02 -.563E-02 0.936E+01 0.934E+02 -.116E+03 0.882E+01 -.704E+02 0.143E+03 -.181E+02 -.232E+02 -.272E+02 0.324E-02 -.235E-02 -.563E-02 -.936E+01 0.934E+02 0.116E+03 -.882E+01 -.704E+02 -.143E+03 0.181E+02 -.232E+02 0.272E+02 -.324E-02 -.235E-02 0.563E-02 -.278E+02 0.734E+02 0.118E+03 0.211E+02 -.405E+02 -.142E+03 0.654E+01 -.329E+02 0.231E+02 -.295E-02 0.901E-02 0.953E-02 0.278E+02 0.734E+02 -.118E+03 -.211E+02 -.405E+02 0.142E+03 -.654E+01 -.329E+02 -.231E+02 0.295E-02 0.902E-02 -.953E-02 0.278E+02 -.734E+02 -.118E+03 -.211E+02 0.405E+02 0.142E+03 -.654E+01 0.329E+02 -.231E+02 0.295E-02 -.901E-02 -.953E-02 -.278E+02 -.734E+02 0.118E+03 0.211E+02 0.405E+02 -.142E+03 0.654E+01 0.329E+02 0.231E+02 -.295E-02 -.902E-02 0.953E-02 -.183E+02 0.408E+02 -.372E+02 0.393E+02 -.189E+02 0.508E+02 -.210E+02 -.219E+02 -.136E+02 0.506E-02 0.363E-02 -.184E-02 0.183E+02 0.408E+02 0.372E+02 -.393E+02 -.189E+02 -.508E+02 0.210E+02 -.219E+02 0.136E+02 -.506E-02 0.363E-02 0.184E-02 0.183E+02 -.408E+02 0.372E+02 -.393E+02 0.189E+02 -.508E+02 0.210E+02 0.219E+02 0.136E+02 -.506E-02 -.363E-02 0.184E-02 -.183E+02 -.408E+02 -.372E+02 0.393E+02 0.189E+02 0.508E+02 -.210E+02 0.219E+02 -.136E+02 0.506E-02 -.363E-02 -.184E-02 0.896E+01 0.114E-04 -.548E+02 -.363E+02 0.635E-12 0.341E+02 0.273E+02 0.000E+00 0.207E+02 0.493E-02 -.257E-06 0.359E-02 -.896E+01 -.114E-04 0.548E+02 0.363E+02 0.734E-12 -.341E+02 -.273E+02 0.000E+00 -.207E+02 -.493E-02 0.257E-06 -.359E-02 -.742E+02 -.602E-05 -.358E+02 0.819E+02 0.224E-12 0.371E+02 -.773E+01 -.169E-20 -.130E+01 0.176E-02 -.635E-07 -.911E-03 0.742E+02 0.602E-05 0.358E+02 -.819E+02 -.477E-12 -.371E+02 0.773E+01 0.169E-20 0.130E+01 -.176E-02 0.635E-07 0.911E-03 0.331E+02 -.977E-06 -.890E+02 -.371E+02 0.112E-14 0.964E+02 0.413E+01 0.000E+00 -.729E+01 0.485E-03 -.127E-07 -.165E-02 -.331E+02 0.977E-06 0.890E+02 0.371E+02 -.283E-12 -.964E+02 -.413E+01 0.000E+00 0.729E+01 -.485E-03 0.127E-07 0.165E-02 -.447E+02 0.442E-05 -.354E+02 0.508E+02 0.222E-12 0.378E+02 -.603E+01 -.169E-20 -.243E+01 0.827E-03 -.959E-07 -.674E-04 0.447E+02 -.442E-05 0.354E+02 -.508E+02 0.295E-12 -.378E+02 0.603E+01 0.169E-20 0.243E+01 -.827E-03 0.959E-07 0.674E-04 0.551E+02 0.187E-06 -.817E+02 -.605E+02 -.832E-13 0.881E+02 0.538E+01 0.106E-21 -.637E+01 -.344E-03 -.344E-07 -.993E-03 -.551E+02 -.187E-06 0.817E+02 0.605E+02 0.487E-12 -.881E+02 -.538E+01 -.106E-21 0.637E+01 0.344E-03 0.344E-07 0.993E-03 -.388E+02 0.310E+02 -.459E+02 0.436E+02 -.333E+02 0.508E+02 -.475E+01 0.226E+01 -.489E+01 0.956E-03 0.135E-03 0.441E-03 0.388E+02 0.310E+02 0.459E+02 -.436E+02 -.333E+02 -.508E+02 0.475E+01 0.226E+01 0.489E+01 -.956E-03 0.135E-03 -.441E-03 0.388E+02 -.310E+02 0.459E+02 -.436E+02 0.333E+02 -.508E+02 0.475E+01 -.226E+01 0.489E+01 -.956E-03 -.135E-03 -.441E-03 -.388E+02 -.310E+02 -.459E+02 0.436E+02 0.333E+02 0.508E+02 -.475E+01 -.226E+01 -.489E+01 0.956E-03 -.135E-03 0.441E-03 0.433E+02 0.676E+02 0.212E+02 -.478E+02 -.739E+02 -.232E+02 0.446E+01 0.622E+01 0.200E+01 0.219E-02 0.870E-03 0.621E-03 -.433E+02 0.676E+02 -.212E+02 0.478E+02 -.739E+02 0.232E+02 -.446E+01 0.622E+01 -.200E+01 -.219E-02 0.871E-03 -.621E-03 -.433E+02 -.676E+02 -.212E+02 0.478E+02 0.739E+02 0.232E+02 -.446E+01 -.622E+01 -.200E+01 -.219E-02 -.870E-03 -.621E-03 0.433E+02 -.676E+02 0.212E+02 -.478E+02 0.739E+02 -.232E+02 0.446E+01 -.622E+01 0.200E+01 0.219E-02 -.871E-03 0.621E-03 -.697E+02 -.310E+02 0.179E+02 0.771E+02 0.323E+02 -.185E+02 -.741E+01 -.127E+01 0.676E+00 0.821E-03 0.318E-03 0.308E-03 0.697E+02 -.310E+02 -.179E+02 -.771E+02 0.323E+02 0.185E+02 0.741E+01 -.127E+01 -.676E+00 -.820E-03 0.319E-03 -.308E-03 0.697E+02 0.310E+02 -.179E+02 -.771E+02 -.323E+02 0.185E+02 0.741E+01 0.127E+01 -.676E+00 -.821E-03 -.318E-03 -.308E-03 -.697E+02 0.310E+02 0.179E+02 0.771E+02 -.323E+02 -.185E+02 -.741E+01 0.127E+01 0.676E+00 0.820E-03 -.319E-03 0.308E-03 0.209E+02 -.544E+02 -.217E+02 -.242E+02 0.596E+02 0.271E+02 0.335E+01 -.516E+01 -.533E+01 0.389E-03 0.106E-03 -.820E-04 -.209E+02 -.544E+02 0.217E+02 0.242E+02 0.596E+02 -.271E+02 -.335E+01 -.516E+01 0.533E+01 -.389E-03 0.106E-03 0.821E-04 -.209E+02 0.544E+02 0.217E+02 0.242E+02 -.596E+02 -.271E+02 -.335E+01 0.516E+01 0.533E+01 -.389E-03 -.106E-03 0.820E-04 0.209E+02 0.544E+02 -.217E+02 -.242E+02 -.596E+02 0.271E+02 0.335E+01 0.516E+01 -.533E+01 0.389E-03 -.106E-03 -.821E-04 -.665E+02 0.502E+02 0.199E+02 0.733E+02 -.544E+02 -.205E+02 -.680E+01 0.425E+01 0.575E+00 0.111E-02 0.806E-03 0.102E-02 0.665E+02 0.502E+02 -.199E+02 -.733E+02 -.544E+02 0.205E+02 0.680E+01 0.425E+01 -.575E+00 -.111E-02 0.806E-03 -.102E-02 0.665E+02 -.502E+02 -.199E+02 -.733E+02 0.544E+02 0.205E+02 0.680E+01 -.425E+01 -.575E+00 -.111E-02 -.806E-03 -.102E-02 -.665E+02 -.502E+02 0.199E+02 0.733E+02 0.544E+02 -.205E+02 -.680E+01 -.425E+01 0.575E+00 0.111E-02 -.806E-03 0.102E-02 0.422E+02 0.483E+02 -.126E+02 -.476E+02 -.527E+02 0.172E+02 0.541E+01 0.428E+01 -.446E+01 -.244E-03 0.138E-02 0.115E-02 -.422E+02 0.483E+02 0.126E+02 0.476E+02 -.527E+02 -.172E+02 -.541E+01 0.428E+01 0.446E+01 0.245E-03 0.138E-02 -.115E-02 -.422E+02 -.483E+02 0.126E+02 0.476E+02 0.527E+02 -.172E+02 -.541E+01 -.428E+01 0.446E+01 0.244E-03 -.138E-02 -.115E-02 0.422E+02 -.483E+02 -.126E+02 -.476E+02 0.527E+02 0.172E+02 0.541E+01 -.428E+01 -.446E+01 -.245E-03 -.138E-02 0.115E-02 -.305E+01 0.828E+02 -.220E+01 0.379E+01 -.906E+02 0.145E+01 -.732E+00 0.777E+01 0.772E+00 0.129E-02 0.266E-03 -.462E-03 0.305E+01 0.828E+02 0.220E+01 -.379E+01 -.906E+02 -.145E+01 0.732E+00 0.777E+01 -.772E+00 -.129E-02 0.266E-03 0.462E-03 0.305E+01 -.828E+02 0.220E+01 -.379E+01 0.906E+02 -.145E+01 0.732E+00 -.777E+01 -.772E+00 -.129E-02 -.266E-03 0.462E-03 -.305E+01 -.828E+02 -.220E+01 0.379E+01 0.906E+02 0.145E+01 -.732E+00 -.777E+01 0.772E+00 0.129E-02 -.266E-03 -.462E-03 0.438E+02 -.119E+02 0.192E+02 -.505E+02 0.137E+02 -.229E+02 0.667E+01 -.194E+01 0.370E+01 0.120E-02 0.113E-02 -.560E-03 -.438E+02 -.119E+02 -.192E+02 0.505E+02 0.137E+02 0.229E+02 -.667E+01 -.194E+01 -.370E+01 -.120E-02 0.113E-02 0.560E-03 -.438E+02 0.119E+02 -.192E+02 0.505E+02 -.137E+02 0.229E+02 -.667E+01 0.194E+01 -.370E+01 -.120E-02 -.113E-02 0.560E-03 0.438E+02 0.119E+02 0.192E+02 -.505E+02 -.137E+02 -.229E+02 0.667E+01 0.194E+01 0.370E+01 0.120E-02 -.113E-02 -.560E-03 -.608E+02 0.420E-05 0.196E+02 0.678E+02 0.117E-14 -.225E+02 -.698E+01 0.169E-20 0.286E+01 -.927E-03 0.230E-07 0.794E-03 0.608E+02 -.420E-05 -.196E+02 -.678E+02 0.380E-13 0.225E+02 0.698E+01 -.169E-20 -.286E+01 0.927E-03 -.230E-07 -.794E-03 0.675E+01 -.247E-06 -.802E+02 -.670E+01 -.141E-12 0.884E+02 0.781E-01 0.000E+00 -.816E+01 0.761E-03 -.624E-07 -.607E-04 -.675E+01 0.247E-06 0.802E+02 0.670E+01 0.279E-12 -.884E+02 -.781E-01 0.000E+00 0.816E+01 -.761E-03 0.624E-07 0.607E-04 ----------------------------------------------------------------------------------------------- -.659E-10 -.702E-10 -.138E-09 0.389E-12 -.126E-12 -.242E-12 0.248E-13 -.111E-14 0.888E-14 0.471E-12 -.102E-10 0.119E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.19929 0.00000 4.01520 0.007623 -0.000000 0.035880 5.49593 0.00000 5.46550 -0.007623 -0.000000 -0.035880 3.07433 0.00000 8.82071 -0.000990 -0.000000 -0.032574 15.62090 0.00000 0.65998 0.000990 -0.000000 0.032574 22.59650 5.05037 8.02870 -0.028946 0.013636 0.069597 15.54811 5.05037 1.54363 0.028946 0.013636 -0.069597 5.82342 3.17784 1.49781 0.028946 -0.013636 -0.069597 12.87181 3.17784 7.98288 -0.028946 -0.013636 0.069597 9.34761 0.00000 4.74035 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.48527 4.11411 4.71744 -0.000000 -0.000000 0.000000 14.20996 4.11411 4.76326 -0.000000 -0.000000 0.000000 19.25166 4.10095 2.40769 -0.029237 -0.052450 0.019613 18.89294 4.10095 7.16464 0.029237 -0.052450 -0.019613 9.16825 4.12726 7.11882 0.029237 0.052450 -0.019613 9.52697 4.12726 2.36187 -0.029237 0.052450 0.019613 20.95142 5.47292 4.95200 0.094051 0.074368 0.012183 17.19318 5.47292 4.62033 -0.094051 0.074368 -0.012183 7.46849 2.75529 4.57451 -0.094051 -0.074368 -0.012183 11.22673 2.75529 4.90618 0.094051 -0.074368 0.012183 16.76640 2.73272 9.33210 -0.028832 -0.051351 -0.015553 21.37821 2.73272 0.24023 0.028832 -0.051351 0.015553 11.65352 5.49549 0.19441 0.028832 0.051351 0.015553 7.04171 5.49549 9.28628 -0.028832 0.051351 -0.015553 3.88698 0.00000 2.60749 -0.037424 -0.000000 0.026749 14.80825 0.00000 6.87320 0.037424 -0.000000 -0.026749 2.16316 0.00000 5.80122 -0.038413 -0.000000 -0.018794 16.53206 0.00000 3.67947 0.038413 -0.000000 0.018794 22.79951 6.44011 1.40083 0.021881 0.010224 0.005796 15.34510 6.44011 8.17150 -0.021881 0.010224 -0.005796 5.62041 1.78810 8.12568 -0.021881 -0.010224 -0.005796 13.07482 1.78810 1.35501 0.021881 -0.010224 0.005796 20.16911 3.80649 8.71797 -0.048511 -0.109278 0.085644 17.97549 3.80649 0.85436 0.048511 -0.109278 -0.085644 8.25081 4.42172 0.80854 0.048511 0.109278 -0.085644 10.44442 4.42172 8.67215 -0.048511 0.109278 0.085644 20.54356 4.43800 3.99020 -0.024889 0.108967 0.075976 17.60104 4.43800 5.58213 0.024889 0.108967 -0.075976 7.87636 3.79021 5.53631 0.024889 -0.108967 -0.075976 10.81887 3.79021 3.94438 -0.024889 -0.108967 0.075976 20.41101 5.18782 6.30307 -0.116935 0.025108 0.012998 17.73360 5.18782 3.26925 0.116935 0.025108 -0.012998 8.00891 3.04040 3.22344 0.116935 -0.025108 -0.012998 10.68632 3.04040 6.25726 -0.116935 -0.025108 0.012998 20.52202 6.83050 4.51199 -0.044016 -0.018260 -0.121284 17.62258 6.83050 5.06033 0.044016 -0.018260 0.121284 7.89789 1.39771 5.01452 0.044016 0.018260 0.121284 10.79734 1.39771 4.46618 -0.044016 0.018260 -0.121284 20.12370 1.40293 9.15410 -0.011295 0.110193 -0.006167 18.02090 1.40293 0.41823 0.011295 0.110193 0.006167 8.29621 6.82529 0.37241 0.011295 -0.110193 0.006167 10.39901 6.82529 9.10828 -0.011295 -0.110193 -0.006167 20.84614 2.99466 1.62220 -0.077340 -0.002289 -0.033699 17.29846 2.99466 7.95013 0.077340 -0.002289 0.033699 7.57377 5.23355 7.90431 0.077340 0.002289 0.033699 11.12145 5.23355 1.57638 -0.077340 0.002289 -0.033699 22.44025 5.51891 5.05892 0.142737 -0.044269 -0.040962 15.70435 5.51891 4.51341 -0.142737 -0.044269 0.040962 5.97967 2.70930 4.46759 -0.142737 0.044269 0.040962 12.71556 2.70930 5.01310 0.142737 0.044269 -0.040962 3.39916 2.70479 0.18557 0.103234 -0.029303 -0.026456 15.29606 2.70479 9.29512 -0.103234 -0.029303 0.026456 25.02075 5.52342 9.34094 -0.103234 0.029303 0.026456 13.12385 5.52342 0.23139 0.103234 0.029303 -0.026456 0.65059 0.00000 2.09744 -0.001031 -0.000000 0.029864 18.04463 0.00000 7.38325 0.001031 -0.000000 -0.029864 9.67441 0.00000 6.85886 -0.259493 -0.000000 -0.028332 9.02082 0.00000 2.62183 0.259493 -0.000000 0.028332 3.62962 2.84807 6.15772 -0.045384 -0.031634 -0.012396 15.06560 2.84807 3.32297 0.045384 -0.031634 0.012396 24.79029 5.38014 3.36879 0.045384 0.031634 0.012396 13.35431 5.38014 6.20354 -0.045384 0.031634 -0.012396 19.83102 5.83317 1.52675 -0.098740 0.147645 0.069185 18.31359 5.83317 8.04558 0.098740 0.147645 -0.069185 8.58890 2.39504 7.99976 0.098740 -0.147645 -0.069185 10.10633 2.39504 1.48093 -0.098740 -0.147645 0.069185 19.37795 2.31125 6.25984 -0.066299 -0.017456 0.020094 18.76665 2.31125 3.31248 0.066299 -0.017456 -0.020094 9.04196 5.91696 3.26667 0.066299 0.017456 -0.020094 9.65326 5.91696 6.21403 -0.066299 0.017456 0.020094 3.56189 3.07456 3.21135 -0.043046 0.010428 0.038501 15.13334 3.07456 6.26934 0.043046 0.010428 -0.038501 24.85803 5.15365 6.31516 0.043046 -0.010428 -0.038501 13.28658 5.15365 3.25717 -0.043046 -0.010428 0.038501 11.95557 0.00000 7.94790 0.006374 -0.000000 0.027355 6.73965 0.00000 1.53280 -0.006374 -0.000000 -0.027355 1.62339 0.00000 2.28652 -0.031096 -0.000000 0.027373 17.07184 0.00000 7.19417 0.031096 -0.000000 -0.027373 0.18484 0.00000 2.95342 0.105379 -0.000000 0.124507 18.51039 0.00000 6.52727 -0.105379 -0.000000 -0.124507 10.60816 0.00000 7.26795 0.053941 -0.000000 -0.070711 8.08707 0.00000 2.21275 -0.053941 -0.000000 0.070711 9.05413 0.00000 7.60977 -0.005791 -0.000000 -0.056711 9.64109 0.00000 1.87092 0.005791 -0.000000 0.056711 4.28778 2.50919 6.83521 0.042492 0.022223 0.029118 14.40744 2.50919 2.64549 -0.042492 0.022223 -0.029118 24.13213 5.71902 2.69130 -0.042492 -0.022223 -0.029118 14.01247 5.71902 6.88102 0.042492 -0.022223 0.029118 3.08683 2.06162 5.91659 -0.028528 0.027931 -0.034683 15.60839 2.06162 3.56410 0.028528 0.027931 0.034683 25.33308 6.16659 3.60992 0.028528 -0.027931 0.034683 12.81152 6.16659 5.96241 -0.028528 -0.027931 -0.034683 20.80532 6.01950 1.46360 0.010115 -0.036977 0.055892 17.33928 6.01950 8.10873 -0.010115 -0.036977 -0.055892 7.61459 2.20871 8.06291 -0.010115 0.036977 -0.055892 11.08063 2.20871 1.41778 0.010115 0.036977 0.055892 19.45574 6.46742 2.17180 0.094387 0.074835 0.103819 18.68886 6.46742 7.40052 -0.094387 0.074835 -0.103819 8.96418 1.76079 7.35471 -0.094387 -0.074835 -0.103819 9.73105 1.76079 2.12599 0.094387 -0.074835 0.103819 20.20250 1.78007 6.20986 0.005242 0.037065 0.024276 17.94211 1.78007 3.36247 -0.005242 0.037065 -0.024276 8.21742 6.44814 3.31665 -0.005242 -0.037065 -0.024276 10.47781 6.44814 6.16404 0.005242 -0.037065 0.024276 18.75371 1.77841 6.79175 0.007571 -0.147683 0.155419 19.39089 1.77841 2.78058 -0.007571 -0.147683 -0.155419 9.66620 6.44980 2.73476 -0.007571 0.147683 -0.155419 9.02903 6.44980 6.74593 0.007571 0.147683 0.155419 3.64523 2.09635 3.10822 0.029900 -0.009197 0.031170 15.05000 2.09635 6.37247 -0.029900 -0.009197 -0.031170 24.77469 6.13186 6.41829 -0.029900 0.009197 -0.031170 13.36992 6.13186 3.15404 0.029900 0.009197 0.031170 22.17008 3.30326 2.83396 0.017834 -0.036114 -0.004495 15.97452 3.30326 6.73836 -0.017834 -0.036114 0.004495 6.24984 4.92495 6.69255 -0.017834 0.036114 0.004495 12.44539 4.92495 2.78815 0.017834 0.036114 -0.004495 12.88394 0.00000 7.59719 0.064159 -0.000000 0.047104 5.81129 0.00000 1.88350 -0.064159 -0.000000 -0.047104 11.97192 0.00000 8.92839 0.139912 -0.000000 0.053578 6.72331 0.00000 0.55230 -0.139912 -0.000000 -0.053578 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7962290866 eV energy without entropy= -687.7962290866 energy(sigma->0) = -687.79622909 d Force = 0.2812782E-01[ 0.229E-01, 0.333E-01] d Energy = 0.2765204E-01 0.476E-03 d Force = 0.4818951E+01[ 0.480E+01, 0.484E+01] d Ewald = 0.1008853E+02-0.527E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.027652 1 .order -0.027673 -0.032757 -0.022588 (g-gl).g = 0.125E+00 g.g = 0.133E+00 gl.gl = 0.224E+00 g(Force) = 0.127E+00 g(Stress)= 0.591E-02 ortho = 0.151E-01 gamma = 0.55643 trial = 0.23166 opt step = 0.74629 (harmonic = 0.74629) maximal distance =0.02205762 next E = -687.821339 (d E = -0.05276) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1977452E-02 (-0.9624590E+00) number of electron 560.0000044 magnetization augmentation part 35.1012733 magnetization free energy = -0.675565725926E+03 energy without entropy= -0.675565725926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.4201059E-02 (-0.2481707E-01) number of electron 560.0000044 magnetization augmentation part 35.1608569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1083 1.1083 free energy = -0.675569926985E+03 energy without entropy= -0.675569926985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3207733E-02 (-0.1071363E-02) number of electron 560.0000044 magnetization augmentation part 35.1757436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 1.1477 1.5536 free energy = -0.675566719252E+03 energy without entropy= -0.675566719252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.4655071E-03 (-0.3183830E-03) number of electron 560.0000044 magnetization augmentation part 35.1649108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3769 2.0783 1.0263 1.0263 free energy = -0.675566253745E+03 energy without entropy= -0.675566253745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) :-0.2275137E-04 (-0.4730731E-04) number of electron 560.0000044 magnetization augmentation part 35.1621735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3789 2.2192 1.1617 1.1617 0.9730 free energy = -0.675566276496E+03 energy without entropy= -0.675566276496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.1158675E-04 (-0.9962381E-05) number of electron 560.0000044 magnetization augmentation part 35.1622671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 2.3050 1.4366 1.0183 1.0183 1.1621 free energy = -0.675566288083E+03 energy without entropy= -0.675566288083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) :-0.6500486E-06 (-0.1524494E-05) number of electron 560.0000044 magnetization augmentation part 35.1622671 magnetization free energy = -0.675566288733E+03 energy without entropy= -0.675566288733E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2433 2 -35.2433 3 -34.9217 4 -34.9217 5 -34.8498 6 -34.8498 7 -34.8498 8 -34.8498 9 -39.1256 10 -39.2421 11 -38.8739 12 -38.8739 13 -38.6458 14 -38.6458 15 -38.6458 16 -38.6458 17 -94.8701 18 -94.8701 19 -94.8701 20 -94.8701 21 -94.6557 22 -94.6557 23 -94.6557 24 -94.6557 25 -93.8116 26 -93.8116 27 -93.5346 28 -93.5346 29 -93.2492 30 -93.2492 31 -93.2492 32 -93.2492 33 -74.2315 34 -74.2315 35 -74.2315 36 -74.2315 37 -74.3417 38 -74.3417 39 -74.3417 40 -74.3417 41 -74.3853 42 -74.3853 43 -74.3853 44 -74.3853 45 -74.4974 46 -74.4974 47 -74.4974 48 -74.4974 49 -74.3159 50 -74.3160 51 -74.3159 52 -74.3160 53 -74.3820 54 -74.3820 55 -74.3820 56 -74.3820 57 -74.4495 58 -74.4495 59 -74.4495 60 -74.4495 61 -73.9787 62 -73.9787 63 -73.9787 64 -73.9787 65 -76.0140 66 -76.0140 67 -75.4470 68 -75.4470 69 -75.1338 70 -75.1338 71 -75.1338 72 -75.1338 73 -74.6654 74 -74.6654 75 -74.6654 76 -74.6654 77 -74.9587 78 -74.9587 79 -74.9587 80 -74.9587 81 -75.0171 82 -75.0171 83 -75.0171 84 -75.0171 85 -75.3344 86 -75.3344 87 -39.1703 88 -39.1703 89 -39.9783 90 -39.9783 91 -37.9672 92 -37.9672 93 -39.7290 94 -39.7290 95 -38.2513 96 -38.2513 97 -38.2513 98 -38.2513 99 -38.7103 100 -38.7103 101 -38.7103 102 -38.7103 103 -37.9158 104 -37.9158 105 -37.9158 106 -37.9158 107 -38.5953 108 -38.5953 109 -38.5953 110 -38.5953 111 -38.5671 112 -38.5670 113 -38.5671 114 -38.5670 115 -38.8160 116 -38.8159 117 -38.8160 118 -38.8159 119 -38.5747 120 -38.5747 121 -38.5747 122 -38.5747 123 -38.2366 124 -38.2367 125 -38.2366 126 -38.2367 127 -38.6782 128 -38.6782 129 -38.8870 130 -38.8870 E-fermi : -0.1364 XC(G=0): -8.6228 alpha+bet : -7.8517 Fermi energy: -0.1364198500 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9690 2.00000 2 -27.9690 2.00000 3 -27.6642 2.00000 4 -27.6641 2.00000 5 -27.5886 2.00000 6 -27.5885 2.00000 7 -27.5819 2.00000 8 -27.5818 2.00000 9 -23.3301 2.00000 10 -23.3198 2.00000 11 -23.2627 2.00000 12 -23.2597 2.00000 13 -23.1139 2.00000 14 -23.1072 2.00000 15 -23.0555 2.00000 16 -23.0498 2.00000 17 -20.7141 2.00000 18 -20.7031 2.00000 19 -20.3390 2.00000 20 -20.3254 2.00000 21 -19.8422 2.00000 22 -19.8376 2.00000 23 -19.7633 2.00000 24 -19.7610 2.00000 25 -19.7600 2.00000 26 -19.7341 2.00000 27 -19.7220 2.00000 28 -19.7207 2.00000 29 -19.7088 2.00000 30 -19.6913 2.00000 31 -19.6882 2.00000 32 -19.6339 2.00000 33 -19.6232 2.00000 34 -19.6085 2.00000 35 -19.4509 2.00000 36 -19.4251 2.00000 37 -19.3504 2.00000 38 -19.3177 2.00000 39 -19.1700 2.00000 40 -19.1259 2.00000 41 -19.1021 2.00000 42 -19.0850 2.00000 43 -19.0694 2.00000 44 -19.0488 2.00000 45 -19.0414 2.00000 46 -19.0310 2.00000 47 -19.0046 2.00000 48 -19.0003 2.00000 49 -18.9819 2.00000 50 -18.9640 2.00000 51 -18.9607 2.00000 52 -18.9168 2.00000 53 -18.9126 2.00000 54 -18.9068 2.00000 55 -18.8631 2.00000 56 -18.8497 2.00000 57 -18.8431 2.00000 58 -18.8280 2.00000 59 -18.7831 2.00000 60 -18.7629 2.00000 61 -18.7267 2.00000 62 -18.7081 2.00000 63 -13.4376 2.00000 64 -13.4368 2.00000 65 -13.0844 2.00000 66 -13.0842 2.00000 67 -12.9982 2.00000 68 -12.9963 2.00000 69 -12.8650 2.00000 70 -12.8650 2.00000 71 -11.4984 2.00000 72 -11.4982 2.00000 73 -11.4718 2.00000 74 -11.4691 2.00000 75 -11.4428 2.00000 76 -11.4426 2.00000 77 -11.2045 2.00000 78 -11.2010 2.00000 79 -11.1912 2.00000 80 -11.1900 2.00000 81 -11.1773 2.00000 82 -11.1708 2.00000 83 -11.1695 2.00000 84 -11.1578 2.00000 85 -11.1358 2.00000 86 -11.1350 2.00000 87 -11.1032 2.00000 88 -11.0996 2.00000 89 -11.0953 2.00000 90 -11.0943 2.00000 91 -11.0921 2.00000 92 -11.0873 2.00000 93 -11.0711 2.00000 94 -11.0710 2.00000 95 -9.4382 2.00000 96 -9.2512 2.00000 97 -9.2088 2.00000 98 -9.0361 2.00000 99 -9.0319 2.00000 100 -8.8035 2.00000 101 -8.7364 2.00000 102 -8.6339 2.00000 103 -8.6322 2.00000 104 -8.5871 2.00000 105 -8.2871 2.00000 106 -8.2609 2.00000 107 -7.9103 2.00000 108 -7.8999 2.00000 109 -7.8108 2.00000 110 -7.7206 2.00000 111 -7.6445 2.00000 112 -7.6413 2.00000 113 -7.6157 2.00000 114 -7.5477 2.00000 115 -7.5128 2.00000 116 -7.5073 2.00000 117 -7.4907 2.00000 118 -7.4886 2.00000 119 -7.4826 2.00000 120 -7.4064 2.00000 121 -7.3509 2.00000 122 -7.3243 2.00000 123 -7.3112 2.00000 124 -7.2576 2.00000 125 -7.0022 2.00000 126 -6.9294 2.00000 127 -6.8665 2.00000 128 -6.8623 2.00000 129 -6.7152 2.00000 130 -6.6900 2.00000 131 -6.5980 2.00000 132 -6.5819 2.00000 133 -6.5395 2.00000 134 -6.5392 2.00000 135 -6.5234 2.00000 136 -6.4000 2.00000 137 -6.3331 2.00000 138 -6.3176 2.00000 139 -6.2374 2.00000 140 -6.1958 2.00000 141 -6.1721 2.00000 142 -6.1512 2.00000 143 -6.1033 2.00000 144 -6.0958 2.00000 145 -5.9324 2.00000 146 -5.9157 2.00000 147 -5.7457 2.00000 148 -5.6831 2.00000 149 -5.6443 2.00000 150 -5.6331 2.00000 151 -5.4045 2.00000 152 -5.3514 2.00000 153 -5.3176 2.00000 154 -5.3103 2.00000 155 -4.9937 2.00000 156 -4.9289 2.00000 157 -4.9102 2.00000 158 -4.7207 2.00000 159 -4.6772 2.00000 160 -4.5865 2.00000 161 -4.5732 2.00000 162 -4.4728 2.00000 163 -4.4584 2.00000 164 -4.3769 2.00000 165 -4.2357 2.00000 166 -4.2276 2.00000 167 -4.1329 2.00000 168 -4.0094 2.00000 169 -3.9183 2.00000 170 -3.7966 2.00000 171 -3.6250 2.00000 172 -3.6098 2.00000 173 -3.4891 2.00000 174 -3.4858 2.00000 175 -3.4774 2.00000 176 -3.4344 2.00000 177 -3.4156 2.00000 178 -3.3539 2.00000 179 -3.3190 2.00000 180 -3.2875 2.00000 181 -3.2684 2.00000 182 -3.2381 2.00000 183 -3.2115 2.00000 184 -3.1935 2.00000 185 -3.1759 2.00000 186 -3.1511 2.00000 187 -3.1219 2.00000 188 -3.0770 2.00000 189 -3.0733 2.00000 190 -3.0180 2.00000 191 -2.9523 2.00000 192 -2.9502 2.00000 193 -2.9501 2.00000 194 -2.9491 2.00000 195 -2.8804 2.00000 196 -2.8477 2.00000 197 -2.8362 2.00000 198 -2.8178 2.00000 199 -2.8000 2.00000 200 -2.7574 2.00000 201 -2.7273 2.00000 202 -2.6201 2.00000 203 -2.6028 2.00000 204 -2.5880 2.00000 205 -2.5482 2.00000 206 -2.5395 2.00000 207 -2.5173 2.00000 208 -2.4579 2.00000 209 -2.4486 2.00000 210 -2.4039 2.00000 211 -2.3693 2.00000 212 -2.3478 2.00000 213 -2.3311 2.00000 214 -2.3033 2.00000 215 -2.2791 2.00000 216 -2.2750 2.00000 217 -2.2593 2.00000 218 -2.1587 2.00000 219 -2.1180 2.00000 220 -2.1080 2.00000 221 -2.0780 2.00000 222 -2.0764 2.00000 223 -2.0612 2.00000 224 -1.8882 2.00000 225 -1.8253 2.00000 226 -1.8221 2.00000 227 -1.8125 2.00000 228 -1.7611 2.00000 229 -1.7055 2.00000 230 -1.6688 2.00000 231 -1.6212 2.00000 232 -1.6175 2.00000 233 -1.5952 2.00000 234 -1.5403 2.00000 235 -1.5290 2.00000 236 -1.4488 2.00000 237 -1.4318 2.00000 238 -1.4267 2.00000 239 -1.4211 2.00000 240 -1.3889 2.00000 241 -1.3829 2.00000 242 -1.3507 2.00000 243 -1.3032 2.00000 244 -1.2841 2.00000 245 -1.2194 2.00000 246 -1.1659 2.00000 247 -1.1549 2.00000 248 -1.1484 2.00000 249 -1.0728 2.00000 250 -1.0653 2.00000 251 -1.0343 2.00000 252 -1.0134 2.00000 253 -1.0118 2.00000 254 -0.9699 2.00000 255 -0.9608 2.00000 256 -0.9369 2.00000 257 -0.9051 2.00000 258 -0.9010 2.00000 259 -0.8929 2.00000 260 -0.8692 2.00000 261 -0.8561 2.00000 262 -0.8506 2.00000 263 -0.8240 2.00000 264 -0.8057 2.00000 265 -0.7791 2.00000 266 -0.7380 2.00000 267 -0.7334 2.00000 268 -0.7018 2.00000 269 -0.6991 2.00000 270 -0.6853 2.00000 271 -0.6847 2.00000 272 -0.6617 2.00000 273 -0.6445 2.00000 274 -0.6336 2.00000 275 -0.5406 2.00000 276 -0.5397 2.00000 277 -0.5332 2.00000 278 -0.5207 2.00000 279 -0.4921 2.00000 280 -0.4446 2.00000 281 4.4471 0.00000 282 5.2678 0.00000 283 5.7366 0.00000 284 6.0662 0.00000 285 6.1328 0.00000 286 6.4736 0.00000 287 6.4951 0.00000 288 6.5430 0.00000 289 6.5646 0.00000 290 6.5980 0.00000 291 7.0107 0.00000 292 7.0118 0.00000 293 7.0601 0.00000 294 7.1763 0.00000 295 7.2196 0.00000 296 7.3080 0.00000 297 7.4029 0.00000 298 7.4095 0.00000 299 7.5389 0.00000 300 7.5399 0.00000 301 7.6271 0.00000 302 7.6684 0.00000 303 7.6924 0.00000 304 7.7645 0.00000 305 7.7749 0.00000 306 7.8145 0.00000 307 7.8969 0.00000 308 7.9112 0.00000 309 7.9375 0.00000 310 7.9404 0.00000 311 8.0185 0.00000 312 8.0543 0.00000 313 8.0638 0.00000 314 8.0857 0.00000 315 8.1650 0.00000 316 8.1913 0.00000 317 8.2071 0.00000 318 8.2500 0.00000 319 8.2574 0.00000 320 8.2737 0.00000 321 8.3032 0.00000 322 8.3061 0.00000 323 8.3889 0.00000 324 8.4108 0.00000 325 8.4411 0.00000 326 8.4569 0.00000 327 8.4894 0.00000 328 8.5217 0.00000 329 8.5774 0.00000 330 8.6090 0.00000 331 8.6091 0.00000 332 8.6478 0.00000 333 8.7390 0.00000 334 8.7577 0.00000 335 8.7719 0.00000 336 8.8505 0.00000 337 8.8808 0.00000 338 8.9090 0.00000 339 8.9296 0.00000 340 8.9307 0.00000 341 8.9401 0.00000 342 8.9919 0.00000 343 8.9996 0.00000 344 9.0345 0.00000 345 9.0745 0.00000 346 9.1193 0.00000 347 9.1289 0.00000 348 9.1735 0.00000 349 9.1911 0.00000 350 9.2197 0.00000 351 9.2405 0.00000 352 9.3151 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9690 2.00000 2 -27.9690 2.00000 3 -27.6642 2.00000 4 -27.6642 2.00000 5 -27.5885 2.00000 6 -27.5885 2.00000 7 -27.5818 2.00000 8 -27.5818 2.00000 9 -23.3292 2.00000 10 -23.3208 2.00000 11 -23.2637 2.00000 12 -23.2587 2.00000 13 -23.1145 2.00000 14 -23.1066 2.00000 15 -23.0548 2.00000 16 -23.0504 2.00000 17 -20.7141 2.00000 18 -20.7032 2.00000 19 -20.3390 2.00000 20 -20.3255 2.00000 21 -19.8401 2.00000 22 -19.8396 2.00000 23 -19.7652 2.00000 24 -19.7621 2.00000 25 -19.7532 2.00000 26 -19.7368 2.00000 27 -19.7280 2.00000 28 -19.7251 2.00000 29 -19.7022 2.00000 30 -19.6896 2.00000 31 -19.6765 2.00000 32 -19.6552 2.00000 33 -19.6145 2.00000 34 -19.6072 2.00000 35 -19.4510 2.00000 36 -19.4241 2.00000 37 -19.3498 2.00000 38 -19.3188 2.00000 39 -19.1703 2.00000 40 -19.1290 2.00000 41 -19.1036 2.00000 42 -19.0823 2.00000 43 -19.0619 2.00000 44 -19.0510 2.00000 45 -19.0446 2.00000 46 -19.0316 2.00000 47 -19.0020 2.00000 48 -19.0009 2.00000 49 -18.9782 2.00000 50 -18.9658 2.00000 51 -18.9645 2.00000 52 -18.9168 2.00000 53 -18.9140 2.00000 54 -18.9062 2.00000 55 -18.8621 2.00000 56 -18.8502 2.00000 57 -18.8417 2.00000 58 -18.8285 2.00000 59 -18.7825 2.00000 60 -18.7634 2.00000 61 -18.7273 2.00000 62 -18.7078 2.00000 63 -13.4374 2.00000 64 -13.4370 2.00000 65 -13.0846 2.00000 66 -13.0839 2.00000 67 -12.9978 2.00000 68 -12.9967 2.00000 69 -12.8655 2.00000 70 -12.8643 2.00000 71 -11.4988 2.00000 72 -11.4981 2.00000 73 -11.4709 2.00000 74 -11.4699 2.00000 75 -11.4428 2.00000 76 -11.4426 2.00000 77 -11.2027 2.00000 78 -11.2026 2.00000 79 -11.1920 2.00000 80 -11.1919 2.00000 81 -11.1739 2.00000 82 -11.1726 2.00000 83 -11.1646 2.00000 84 -11.1634 2.00000 85 -11.1350 2.00000 86 -11.1350 2.00000 87 -11.1018 2.00000 88 -11.1016 2.00000 89 -11.0947 2.00000 90 -11.0943 2.00000 91 -11.0902 2.00000 92 -11.0899 2.00000 93 -11.0710 2.00000 94 -11.0709 2.00000 95 -9.4134 2.00000 96 -9.3087 2.00000 97 -9.1781 2.00000 98 -9.0925 2.00000 99 -8.9233 2.00000 100 -8.8321 2.00000 101 -8.7485 2.00000 102 -8.6545 2.00000 103 -8.6338 2.00000 104 -8.5804 2.00000 105 -8.2857 2.00000 106 -8.2587 2.00000 107 -7.9086 2.00000 108 -7.9023 2.00000 109 -7.8053 2.00000 110 -7.7274 2.00000 111 -7.6428 2.00000 112 -7.6239 2.00000 113 -7.6135 2.00000 114 -7.5585 2.00000 115 -7.5197 2.00000 116 -7.5047 2.00000 117 -7.4887 2.00000 118 -7.4758 2.00000 119 -7.4451 2.00000 120 -7.4255 2.00000 121 -7.3784 2.00000 122 -7.3451 2.00000 123 -7.2937 2.00000 124 -7.2602 2.00000 125 -6.9753 2.00000 126 -6.9511 2.00000 127 -6.8993 2.00000 128 -6.8961 2.00000 129 -6.6616 2.00000 130 -6.6611 2.00000 131 -6.6154 2.00000 132 -6.6094 2.00000 133 -6.5292 2.00000 134 -6.5281 2.00000 135 -6.4747 2.00000 136 -6.3955 2.00000 137 -6.3803 2.00000 138 -6.3364 2.00000 139 -6.2306 2.00000 140 -6.1876 2.00000 141 -6.1809 2.00000 142 -6.1512 2.00000 143 -6.0981 2.00000 144 -6.0970 2.00000 145 -5.9446 2.00000 146 -5.9033 2.00000 147 -5.7325 2.00000 148 -5.6964 2.00000 149 -5.6416 2.00000 150 -5.6285 2.00000 151 -5.4065 2.00000 152 -5.3347 2.00000 153 -5.3244 2.00000 154 -5.3233 2.00000 155 -4.9652 2.00000 156 -4.9611 2.00000 157 -4.8467 2.00000 158 -4.7819 2.00000 159 -4.6892 2.00000 160 -4.5811 2.00000 161 -4.5298 2.00000 162 -4.5095 2.00000 163 -4.4690 2.00000 164 -4.3450 2.00000 165 -4.2491 2.00000 166 -4.2351 2.00000 167 -4.1257 2.00000 168 -4.0192 2.00000 169 -3.9318 2.00000 170 -3.8063 2.00000 171 -3.6019 2.00000 172 -3.5756 2.00000 173 -3.5135 2.00000 174 -3.5048 2.00000 175 -3.4710 2.00000 176 -3.4337 2.00000 177 -3.3991 2.00000 178 -3.3768 2.00000 179 -3.3466 2.00000 180 -3.3202 2.00000 181 -3.2270 2.00000 182 -3.2254 2.00000 183 -3.1820 2.00000 184 -3.1810 2.00000 185 -3.1585 2.00000 186 -3.1390 2.00000 187 -3.1189 2.00000 188 -3.1175 2.00000 189 -3.0671 2.00000 190 -3.0660 2.00000 191 -2.9645 2.00000 192 -2.9473 2.00000 193 -2.9380 2.00000 194 -2.9102 2.00000 195 -2.8895 2.00000 196 -2.8723 2.00000 197 -2.8551 2.00000 198 -2.8295 2.00000 199 -2.7991 2.00000 200 -2.7520 2.00000 201 -2.6787 2.00000 202 -2.6762 2.00000 203 -2.5893 2.00000 204 -2.5759 2.00000 205 -2.5430 2.00000 206 -2.5287 2.00000 207 -2.4849 2.00000 208 -2.4729 2.00000 209 -2.4134 2.00000 210 -2.3808 2.00000 211 -2.3741 2.00000 212 -2.3497 2.00000 213 -2.3235 2.00000 214 -2.3223 2.00000 215 -2.2946 2.00000 216 -2.2801 2.00000 217 -2.2178 2.00000 218 -2.2096 2.00000 219 -2.1187 2.00000 220 -2.1006 2.00000 221 -2.0912 2.00000 222 -2.0772 2.00000 223 -2.0339 2.00000 224 -1.9140 2.00000 225 -1.8456 2.00000 226 -1.8206 2.00000 227 -1.7873 2.00000 228 -1.7812 2.00000 229 -1.6824 2.00000 230 -1.6811 2.00000 231 -1.6253 2.00000 232 -1.6135 2.00000 233 -1.5796 2.00000 234 -1.5621 2.00000 235 -1.5089 2.00000 236 -1.4719 2.00000 237 -1.4348 2.00000 238 -1.4241 2.00000 239 -1.4211 2.00000 240 -1.3902 2.00000 241 -1.3717 2.00000 242 -1.3496 2.00000 243 -1.3077 2.00000 244 -1.2905 2.00000 245 -1.2426 2.00000 246 -1.1757 2.00000 247 -1.1365 2.00000 248 -1.1267 2.00000 249 -1.0564 2.00000 250 -1.0519 2.00000 251 -1.0403 2.00000 252 -1.0378 2.00000 253 -0.9940 2.00000 254 -0.9896 2.00000 255 -0.9540 2.00000 256 -0.9502 2.00000 257 -0.9175 2.00000 258 -0.9033 2.00000 259 -0.9008 2.00000 260 -0.8691 2.00000 261 -0.8544 2.00000 262 -0.8183 2.00000 263 -0.8131 2.00000 264 -0.8045 2.00000 265 -0.7612 2.00000 266 -0.7406 2.00000 267 -0.7336 2.00000 268 -0.7166 2.00000 269 -0.7008 2.00000 270 -0.7008 2.00000 271 -0.6776 2.00000 272 -0.6597 2.00000 273 -0.6415 2.00000 274 -0.6408 2.00000 275 -0.5898 2.00000 276 -0.5342 2.00000 277 -0.5234 2.00000 278 -0.5067 2.00000 279 -0.4783 2.00000 280 -0.4552 2.00000 281 4.7740 0.00000 282 4.8624 0.00000 283 5.8111 0.00000 284 5.9440 0.00000 285 6.1022 0.00000 286 6.3110 0.00000 287 6.4717 0.00000 288 6.5656 0.00000 289 6.7013 0.00000 290 6.8904 0.00000 291 6.9035 0.00000 292 7.0031 0.00000 293 7.1762 0.00000 294 7.1870 0.00000 295 7.2806 0.00000 296 7.2950 0.00000 297 7.3778 0.00000 298 7.4602 0.00000 299 7.4990 0.00000 300 7.5752 0.00000 301 7.6197 0.00000 302 7.6526 0.00000 303 7.6883 0.00000 304 7.7141 0.00000 305 7.7900 0.00000 306 7.7930 0.00000 307 7.8527 0.00000 308 7.9043 0.00000 309 7.9149 0.00000 310 7.9421 0.00000 311 7.9767 0.00000 312 8.0163 0.00000 313 8.0562 0.00000 314 8.1114 0.00000 315 8.1499 0.00000 316 8.1574 0.00000 317 8.1749 0.00000 318 8.2431 0.00000 319 8.2658 0.00000 320 8.2797 0.00000 321 8.3061 0.00000 322 8.3178 0.00000 323 8.4030 0.00000 324 8.4169 0.00000 325 8.4518 0.00000 326 8.5100 0.00000 327 8.5386 0.00000 328 8.5631 0.00000 329 8.5812 0.00000 330 8.6397 0.00000 331 8.6510 0.00000 332 8.6802 0.00000 333 8.7441 0.00000 334 8.7559 0.00000 335 8.7886 0.00000 336 8.7898 0.00000 337 8.8522 0.00000 338 8.8730 0.00000 339 8.8820 0.00000 340 8.8969 0.00000 341 8.9293 0.00000 342 8.9424 0.00000 343 8.9889 0.00000 344 9.0589 0.00000 345 9.0726 0.00000 346 9.0905 0.00000 347 9.1600 0.00000 348 9.1787 0.00000 349 9.1982 0.00000 350 9.2320 0.00000 351 9.2779 0.00000 352 9.3197 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9690 2.00000 2 -27.9690 2.00000 3 -27.6642 2.00000 4 -27.6641 2.00000 5 -27.5886 2.00000 6 -27.5885 2.00000 7 -27.5819 2.00000 8 -27.5818 2.00000 9 -23.3282 2.00000 10 -23.3218 2.00000 11 -23.2648 2.00000 12 -23.2577 2.00000 13 -23.1151 2.00000 14 -23.1060 2.00000 15 -23.0542 2.00000 16 -23.0511 2.00000 17 -20.7141 2.00000 18 -20.7032 2.00000 19 -20.3389 2.00000 20 -20.3255 2.00000 21 -19.8399 2.00000 22 -19.8397 2.00000 23 -19.7646 2.00000 24 -19.7601 2.00000 25 -19.7469 2.00000 26 -19.7423 2.00000 27 -19.7391 2.00000 28 -19.7246 2.00000 29 -19.7006 2.00000 30 -19.6787 2.00000 31 -19.6730 2.00000 32 -19.6647 2.00000 33 -19.6207 2.00000 34 -19.6006 2.00000 35 -19.4512 2.00000 36 -19.4244 2.00000 37 -19.3493 2.00000 38 -19.3194 2.00000 39 -19.1706 2.00000 40 -19.1321 2.00000 41 -19.1055 2.00000 42 -19.0763 2.00000 43 -19.0585 2.00000 44 -19.0517 2.00000 45 -19.0485 2.00000 46 -19.0309 2.00000 47 -19.0087 2.00000 48 -18.9908 2.00000 49 -18.9747 2.00000 50 -18.9701 2.00000 51 -18.9681 2.00000 52 -18.9176 2.00000 53 -18.9151 2.00000 54 -18.9054 2.00000 55 -18.8601 2.00000 56 -18.8512 2.00000 57 -18.8410 2.00000 58 -18.8292 2.00000 59 -18.7816 2.00000 60 -18.7641 2.00000 61 -18.7281 2.00000 62 -18.7073 2.00000 63 -13.4380 2.00000 64 -13.4365 2.00000 65 -13.0850 2.00000 66 -13.0835 2.00000 67 -12.9974 2.00000 68 -12.9971 2.00000 69 -12.8660 2.00000 70 -12.8636 2.00000 71 -11.4992 2.00000 72 -11.4980 2.00000 73 -11.4706 2.00000 74 -11.4701 2.00000 75 -11.4427 2.00000 76 -11.4427 2.00000 77 -11.2042 2.00000 78 -11.2010 2.00000 79 -11.1908 2.00000 80 -11.1903 2.00000 81 -11.1789 2.00000 82 -11.1706 2.00000 83 -11.1691 2.00000 84 -11.1588 2.00000 85 -11.1358 2.00000 86 -11.1355 2.00000 87 -11.1033 2.00000 88 -11.0994 2.00000 89 -11.0968 2.00000 90 -11.0933 2.00000 91 -11.0929 2.00000 92 -11.0863 2.00000 93 -11.0714 2.00000 94 -11.0708 2.00000 95 -9.4403 2.00000 96 -9.2396 2.00000 97 -9.1884 2.00000 98 -9.0605 2.00000 99 -8.9985 2.00000 100 -8.8445 2.00000 101 -8.7886 2.00000 102 -8.6339 2.00000 103 -8.6003 2.00000 104 -8.5622 2.00000 105 -8.2861 2.00000 106 -8.2606 2.00000 107 -7.9076 2.00000 108 -7.9038 2.00000 109 -7.8073 2.00000 110 -7.7340 2.00000 111 -7.6254 2.00000 112 -7.6067 2.00000 113 -7.5844 2.00000 114 -7.5801 2.00000 115 -7.5485 2.00000 116 -7.5084 2.00000 117 -7.4868 2.00000 118 -7.4785 2.00000 119 -7.4353 2.00000 120 -7.4202 2.00000 121 -7.4002 2.00000 122 -7.3548 2.00000 123 -7.3147 2.00000 124 -7.2529 2.00000 125 -6.9817 2.00000 126 -6.9043 2.00000 127 -6.8937 2.00000 128 -6.8729 2.00000 129 -6.7506 2.00000 130 -6.7005 2.00000 131 -6.5710 2.00000 132 -6.5665 2.00000 133 -6.5515 2.00000 134 -6.4881 2.00000 135 -6.4602 2.00000 136 -6.4120 2.00000 137 -6.4016 2.00000 138 -6.3418 2.00000 139 -6.2349 2.00000 140 -6.1839 2.00000 141 -6.1793 2.00000 142 -6.1433 2.00000 143 -6.1067 2.00000 144 -6.0907 2.00000 145 -5.9594 2.00000 146 -5.8868 2.00000 147 -5.7199 2.00000 148 -5.7094 2.00000 149 -5.6406 2.00000 150 -5.6240 2.00000 151 -5.4060 2.00000 152 -5.3802 2.00000 153 -5.3289 2.00000 154 -5.2730 2.00000 155 -4.9806 2.00000 156 -4.9458 2.00000 157 -4.8139 2.00000 158 -4.7732 2.00000 159 -4.7451 2.00000 160 -4.5842 2.00000 161 -4.5428 2.00000 162 -4.4989 2.00000 163 -4.4569 2.00000 164 -4.3356 2.00000 165 -4.2544 2.00000 166 -4.2456 2.00000 167 -4.1325 2.00000 168 -4.0128 2.00000 169 -3.9385 2.00000 170 -3.7881 2.00000 171 -3.6154 2.00000 172 -3.6131 2.00000 173 -3.5395 2.00000 174 -3.4745 2.00000 175 -3.4463 2.00000 176 -3.4459 2.00000 177 -3.4011 2.00000 178 -3.3909 2.00000 179 -3.3436 2.00000 180 -3.3213 2.00000 181 -3.2203 2.00000 182 -3.2198 2.00000 183 -3.1980 2.00000 184 -3.1871 2.00000 185 -3.1556 2.00000 186 -3.1299 2.00000 187 -3.1133 2.00000 188 -3.0777 2.00000 189 -3.0714 2.00000 190 -3.0535 2.00000 191 -2.9544 2.00000 192 -2.9493 2.00000 193 -2.9471 2.00000 194 -2.8869 2.00000 195 -2.8862 2.00000 196 -2.8859 2.00000 197 -2.8513 2.00000 198 -2.8450 2.00000 199 -2.7758 2.00000 200 -2.7506 2.00000 201 -2.6826 2.00000 202 -2.6025 2.00000 203 -2.5909 2.00000 204 -2.5869 2.00000 205 -2.5676 2.00000 206 -2.5424 2.00000 207 -2.5372 2.00000 208 -2.4440 2.00000 209 -2.4014 2.00000 210 -2.3993 2.00000 211 -2.3886 2.00000 212 -2.3674 2.00000 213 -2.3331 2.00000 214 -2.3131 2.00000 215 -2.2883 2.00000 216 -2.2535 2.00000 217 -2.2489 2.00000 218 -2.1864 2.00000 219 -2.1313 2.00000 220 -2.1149 2.00000 221 -2.0745 2.00000 222 -2.0662 2.00000 223 -2.0558 2.00000 224 -1.8957 2.00000 225 -1.8648 2.00000 226 -1.8369 2.00000 227 -1.7894 2.00000 228 -1.7561 2.00000 229 -1.6946 2.00000 230 -1.6632 2.00000 231 -1.6245 2.00000 232 -1.6140 2.00000 233 -1.5869 2.00000 234 -1.5324 2.00000 235 -1.5287 2.00000 236 -1.4577 2.00000 237 -1.4513 2.00000 238 -1.4295 2.00000 239 -1.4132 2.00000 240 -1.3850 2.00000 241 -1.3848 2.00000 242 -1.3456 2.00000 243 -1.3338 2.00000 244 -1.2981 2.00000 245 -1.2621 2.00000 246 -1.1727 2.00000 247 -1.1195 2.00000 248 -1.0920 2.00000 249 -1.0621 2.00000 250 -1.0497 2.00000 251 -1.0427 2.00000 252 -1.0325 2.00000 253 -1.0199 2.00000 254 -1.0158 2.00000 255 -0.9488 2.00000 256 -0.9200 2.00000 257 -0.9090 2.00000 258 -0.9056 2.00000 259 -0.8627 2.00000 260 -0.8571 2.00000 261 -0.8543 2.00000 262 -0.8275 2.00000 263 -0.8178 2.00000 264 -0.8005 2.00000 265 -0.7678 2.00000 266 -0.7482 2.00000 267 -0.7399 2.00000 268 -0.7393 2.00000 269 -0.7334 2.00000 270 -0.6878 2.00000 271 -0.6752 2.00000 272 -0.6455 2.00000 273 -0.6446 2.00000 274 -0.6368 2.00000 275 -0.5725 2.00000 276 -0.5605 2.00000 277 -0.5334 2.00000 278 -0.5101 2.00000 279 -0.4789 2.00000 280 -0.4328 2.00000 281 4.8929 0.00000 282 5.0388 0.00000 283 5.2506 0.00000 284 6.0749 0.00000 285 6.0910 0.00000 286 6.4183 0.00000 287 6.4910 0.00000 288 6.5001 0.00000 289 6.6853 0.00000 290 6.7635 0.00000 291 7.0634 0.00000 292 7.0838 0.00000 293 7.1717 0.00000 294 7.1758 0.00000 295 7.2951 0.00000 296 7.3907 0.00000 297 7.4440 0.00000 298 7.4540 0.00000 299 7.4705 0.00000 300 7.5930 0.00000 301 7.6076 0.00000 302 7.6174 0.00000 303 7.7262 0.00000 304 7.7773 0.00000 305 7.7803 0.00000 306 7.8019 0.00000 307 7.8368 0.00000 308 7.8722 0.00000 309 7.8933 0.00000 310 7.9378 0.00000 311 7.9569 0.00000 312 8.0125 0.00000 313 8.0814 0.00000 314 8.0981 0.00000 315 8.1160 0.00000 316 8.1604 0.00000 317 8.2094 0.00000 318 8.2355 0.00000 319 8.2825 0.00000 320 8.2852 0.00000 321 8.3077 0.00000 322 8.3677 0.00000 323 8.3797 0.00000 324 8.4281 0.00000 325 8.4465 0.00000 326 8.5003 0.00000 327 8.5042 0.00000 328 8.5535 0.00000 329 8.5841 0.00000 330 8.5853 0.00000 331 8.6010 0.00000 332 8.6564 0.00000 333 8.7335 0.00000 334 8.7460 0.00000 335 8.7471 0.00000 336 8.8102 0.00000 337 8.8187 0.00000 338 8.8515 0.00000 339 8.8849 0.00000 340 8.9670 0.00000 341 8.9674 0.00000 342 8.9786 0.00000 343 8.9932 0.00000 344 9.0074 0.00000 345 9.0117 0.00000 346 9.0705 0.00000 347 9.1155 0.00000 348 9.1965 0.00000 349 9.2150 0.00000 350 9.2435 0.00000 351 9.2571 0.00000 352 9.2970 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9690 2.00000 2 -27.9690 2.00000 3 -27.6642 2.00000 4 -27.6641 2.00000 5 -27.5885 2.00000 6 -27.5885 2.00000 7 -27.5819 2.00000 8 -27.5818 2.00000 9 -23.3297 2.00000 10 -23.3194 2.00000 11 -23.2625 2.00000 12 -23.2594 2.00000 13 -23.1143 2.00000 14 -23.1076 2.00000 15 -23.0556 2.00000 16 -23.0499 2.00000 17 -20.7099 2.00000 18 -20.7073 2.00000 19 -20.3336 2.00000 20 -20.3309 2.00000 21 -19.8448 2.00000 22 -19.8373 2.00000 23 -19.7817 2.00000 24 -19.7633 2.00000 25 -19.7612 2.00000 26 -19.7346 2.00000 27 -19.7240 2.00000 28 -19.7022 2.00000 29 -19.6969 2.00000 30 -19.6963 2.00000 31 -19.6800 2.00000 32 -19.6330 2.00000 33 -19.6192 2.00000 34 -19.6134 2.00000 35 -19.4786 2.00000 36 -19.3926 2.00000 37 -19.3620 2.00000 38 -19.3038 2.00000 39 -19.1649 2.00000 40 -19.1252 2.00000 41 -19.1023 2.00000 42 -19.0874 2.00000 43 -19.0647 2.00000 44 -19.0557 2.00000 45 -19.0411 2.00000 46 -19.0345 2.00000 47 -19.0014 2.00000 48 -18.9993 2.00000 49 -18.9874 2.00000 50 -18.9660 2.00000 51 -18.9644 2.00000 52 -18.9177 2.00000 53 -18.9111 2.00000 54 -18.9090 2.00000 55 -18.8629 2.00000 56 -18.8540 2.00000 57 -18.8410 2.00000 58 -18.8287 2.00000 59 -18.7822 2.00000 60 -18.7622 2.00000 61 -18.7262 2.00000 62 -18.7077 2.00000 63 -13.4426 2.00000 64 -13.4425 2.00000 65 -13.0760 2.00000 66 -13.0746 2.00000 67 -12.9989 2.00000 68 -12.9972 2.00000 69 -12.8656 2.00000 70 -12.8639 2.00000 71 -11.5000 2.00000 72 -11.4989 2.00000 73 -11.4714 2.00000 74 -11.4699 2.00000 75 -11.4465 2.00000 76 -11.4460 2.00000 77 -11.2039 2.00000 78 -11.1997 2.00000 79 -11.1910 2.00000 80 -11.1905 2.00000 81 -11.1771 2.00000 82 -11.1705 2.00000 83 -11.1699 2.00000 84 -11.1586 2.00000 85 -11.1357 2.00000 86 -11.1350 2.00000 87 -11.1036 2.00000 88 -11.0998 2.00000 89 -11.0972 2.00000 90 -11.0944 2.00000 91 -11.0906 2.00000 92 -11.0870 2.00000 93 -11.0707 2.00000 94 -11.0702 2.00000 95 -9.3519 2.00000 96 -9.1598 2.00000 97 -9.1435 2.00000 98 -9.1010 2.00000 99 -8.9477 2.00000 100 -8.9069 2.00000 101 -8.8898 2.00000 102 -8.7443 2.00000 103 -8.6277 2.00000 104 -8.6072 2.00000 105 -8.2799 2.00000 106 -8.2745 2.00000 107 -7.9063 2.00000 108 -7.9016 2.00000 109 -7.7854 2.00000 110 -7.7516 2.00000 111 -7.6428 2.00000 112 -7.6090 2.00000 113 -7.6048 2.00000 114 -7.5300 2.00000 115 -7.5215 2.00000 116 -7.5100 2.00000 117 -7.4943 2.00000 118 -7.4656 2.00000 119 -7.4370 2.00000 120 -7.4168 2.00000 121 -7.3491 2.00000 122 -7.3349 2.00000 123 -7.3316 2.00000 124 -7.2473 2.00000 125 -7.0207 2.00000 126 -6.9540 2.00000 127 -6.8422 2.00000 128 -6.7883 2.00000 129 -6.6941 2.00000 130 -6.6927 2.00000 131 -6.6068 2.00000 132 -6.5853 2.00000 133 -6.5283 2.00000 134 -6.4625 2.00000 135 -6.4516 2.00000 136 -6.3939 2.00000 137 -6.3173 2.00000 138 -6.2962 2.00000 139 -6.2905 2.00000 140 -6.2646 2.00000 141 -6.2611 2.00000 142 -6.1512 2.00000 143 -6.1203 2.00000 144 -6.1195 2.00000 145 -5.9211 2.00000 146 -5.9145 2.00000 147 -5.7502 2.00000 148 -5.6729 2.00000 149 -5.6657 2.00000 150 -5.6244 2.00000 151 -5.4188 2.00000 152 -5.3182 2.00000 153 -5.2848 2.00000 154 -5.2810 2.00000 155 -5.0218 2.00000 156 -4.9571 2.00000 157 -4.8639 2.00000 158 -4.7387 2.00000 159 -4.6905 2.00000 160 -4.6329 2.00000 161 -4.5446 2.00000 162 -4.4620 2.00000 163 -4.4594 2.00000 164 -4.3423 2.00000 165 -4.2682 2.00000 166 -4.2322 2.00000 167 -4.1377 2.00000 168 -3.9824 2.00000 169 -3.9123 2.00000 170 -3.8545 2.00000 171 -3.6319 2.00000 172 -3.5648 2.00000 173 -3.5552 2.00000 174 -3.4941 2.00000 175 -3.4542 2.00000 176 -3.4201 2.00000 177 -3.4004 2.00000 178 -3.3652 2.00000 179 -3.3342 2.00000 180 -3.3295 2.00000 181 -3.2140 2.00000 182 -3.1884 2.00000 183 -3.1789 2.00000 184 -3.1438 2.00000 185 -3.1267 2.00000 186 -3.1040 2.00000 187 -3.0840 2.00000 188 -3.0744 2.00000 189 -3.0539 2.00000 190 -3.0526 2.00000 191 -3.0316 2.00000 192 -2.9832 2.00000 193 -2.9776 2.00000 194 -2.9548 2.00000 195 -2.8678 2.00000 196 -2.8306 2.00000 197 -2.8162 2.00000 198 -2.8059 2.00000 199 -2.7920 2.00000 200 -2.7242 2.00000 201 -2.7065 2.00000 202 -2.6923 2.00000 203 -2.6277 2.00000 204 -2.6267 2.00000 205 -2.6036 2.00000 206 -2.5590 2.00000 207 -2.5320 2.00000 208 -2.5151 2.00000 209 -2.4480 2.00000 210 -2.4170 2.00000 211 -2.4046 2.00000 212 -2.3701 2.00000 213 -2.2815 2.00000 214 -2.2686 2.00000 215 -2.2583 2.00000 216 -2.2482 2.00000 217 -2.2192 2.00000 218 -2.1666 2.00000 219 -2.1161 2.00000 220 -2.0800 2.00000 221 -2.0289 2.00000 222 -2.0282 2.00000 223 -1.9107 2.00000 224 -1.8416 2.00000 225 -1.8408 2.00000 226 -1.8224 2.00000 227 -1.8203 2.00000 228 -1.7955 2.00000 229 -1.7051 2.00000 230 -1.6981 2.00000 231 -1.6062 2.00000 232 -1.6039 2.00000 233 -1.5895 2.00000 234 -1.5863 2.00000 235 -1.5651 2.00000 236 -1.5245 2.00000 237 -1.5119 2.00000 238 -1.5013 2.00000 239 -1.4042 2.00000 240 -1.3855 2.00000 241 -1.3835 2.00000 242 -1.3508 2.00000 243 -1.2803 2.00000 244 -1.2756 2.00000 245 -1.1806 2.00000 246 -1.1740 2.00000 247 -1.1446 2.00000 248 -1.1164 2.00000 249 -1.1090 2.00000 250 -1.0338 2.00000 251 -1.0265 2.00000 252 -1.0226 2.00000 253 -1.0049 2.00000 254 -0.9837 2.00000 255 -0.9789 2.00000 256 -0.9691 2.00000 257 -0.9289 2.00000 258 -0.9044 2.00000 259 -0.9019 2.00000 260 -0.8869 2.00000 261 -0.8572 2.00000 262 -0.8071 2.00000 263 -0.8052 2.00000 264 -0.7963 2.00000 265 -0.7867 2.00000 266 -0.7720 2.00000 267 -0.7527 2.00000 268 -0.7380 2.00000 269 -0.7210 2.00000 270 -0.7097 2.00000 271 -0.7082 2.00000 272 -0.6637 2.00000 273 -0.6586 2.00000 274 -0.6024 2.00000 275 -0.5462 2.00000 276 -0.5354 2.00000 277 -0.5265 2.00000 278 -0.5216 2.00000 279 -0.4787 2.00000 280 -0.4412 2.00000 281 4.9775 0.00000 282 5.0467 0.00000 283 5.7772 0.00000 284 5.9418 0.00000 285 6.0821 0.00000 286 6.1089 0.00000 287 6.5117 0.00000 288 6.6408 0.00000 289 6.6605 0.00000 290 6.9106 0.00000 291 6.9264 0.00000 292 6.9908 0.00000 293 7.0474 0.00000 294 7.0739 0.00000 295 7.2905 0.00000 296 7.3052 0.00000 297 7.3157 0.00000 298 7.4407 0.00000 299 7.4413 0.00000 300 7.5303 0.00000 301 7.5409 0.00000 302 7.5968 0.00000 303 7.6712 0.00000 304 7.7131 0.00000 305 7.7517 0.00000 306 7.7742 0.00000 307 7.8204 0.00000 308 7.8769 0.00000 309 7.9327 0.00000 310 7.9990 0.00000 311 8.0290 0.00000 312 8.0361 0.00000 313 8.0592 0.00000 314 8.0799 0.00000 315 8.0899 0.00000 316 8.1561 0.00000 317 8.1802 0.00000 318 8.2240 0.00000 319 8.2501 0.00000 320 8.3282 0.00000 321 8.3828 0.00000 322 8.3975 0.00000 323 8.4030 0.00000 324 8.4708 0.00000 325 8.4827 0.00000 326 8.4939 0.00000 327 8.5343 0.00000 328 8.5710 0.00000 329 8.5714 0.00000 330 8.6861 0.00000 331 8.6900 0.00000 332 8.6900 0.00000 333 8.7322 0.00000 334 8.7975 0.00000 335 8.8082 0.00000 336 8.8099 0.00000 337 8.8164 0.00000 338 8.8680 0.00000 339 8.9128 0.00000 340 8.9253 0.00000 341 8.9932 0.00000 342 9.0114 0.00000 343 9.0248 0.00000 344 9.0933 0.00000 345 9.0953 0.00000 346 9.1252 0.00000 347 9.1366 0.00000 348 9.1876 0.00000 349 9.2200 0.00000 350 9.2442 0.00000 351 9.2782 0.00000 352 9.3229 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9690 2.00000 2 -27.9690 2.00000 3 -27.6642 2.00000 4 -27.6642 2.00000 5 -27.5885 2.00000 6 -27.5885 2.00000 7 -27.5819 2.00000 8 -27.5819 2.00000 9 -23.3288 2.00000 10 -23.3204 2.00000 11 -23.2636 2.00000 12 -23.2585 2.00000 13 -23.1150 2.00000 14 -23.1070 2.00000 15 -23.0551 2.00000 16 -23.0506 2.00000 17 -20.7101 2.00000 18 -20.7075 2.00000 19 -20.3337 2.00000 20 -20.3310 2.00000 21 -19.8433 2.00000 22 -19.8410 2.00000 23 -19.7736 2.00000 24 -19.7638 2.00000 25 -19.7589 2.00000 26 -19.7405 2.00000 27 -19.7281 2.00000 28 -19.7152 2.00000 29 -19.6913 2.00000 30 -19.6887 2.00000 31 -19.6736 2.00000 32 -19.6435 2.00000 33 -19.6163 2.00000 34 -19.6122 2.00000 35 -19.4776 2.00000 36 -19.3933 2.00000 37 -19.3625 2.00000 38 -19.3031 2.00000 39 -19.1656 2.00000 40 -19.1285 2.00000 41 -19.1041 2.00000 42 -19.0842 2.00000 43 -19.0599 2.00000 44 -19.0568 2.00000 45 -19.0421 2.00000 46 -19.0343 2.00000 47 -19.0006 2.00000 48 -18.9993 2.00000 49 -18.9810 2.00000 50 -18.9784 2.00000 51 -18.9620 2.00000 52 -18.9186 2.00000 53 -18.9128 2.00000 54 -18.9060 2.00000 55 -18.8632 2.00000 56 -18.8518 2.00000 57 -18.8426 2.00000 58 -18.8284 2.00000 59 -18.7818 2.00000 60 -18.7630 2.00000 61 -18.7268 2.00000 62 -18.7075 2.00000 63 -13.4429 2.00000 64 -13.4421 2.00000 65 -13.0758 2.00000 66 -13.0747 2.00000 67 -12.9984 2.00000 68 -12.9976 2.00000 69 -12.8649 2.00000 70 -12.8644 2.00000 71 -11.4999 2.00000 72 -11.4993 2.00000 73 -11.4712 2.00000 74 -11.4701 2.00000 75 -11.4464 2.00000 76 -11.4460 2.00000 77 -11.2019 2.00000 78 -11.2018 2.00000 79 -11.1917 2.00000 80 -11.1914 2.00000 81 -11.1741 2.00000 82 -11.1730 2.00000 83 -11.1651 2.00000 84 -11.1638 2.00000 85 -11.1350 2.00000 86 -11.1350 2.00000 87 -11.1024 2.00000 88 -11.1019 2.00000 89 -11.0952 2.00000 90 -11.0951 2.00000 91 -11.0892 2.00000 92 -11.0891 2.00000 93 -11.0705 2.00000 94 -11.0701 2.00000 95 -9.3557 2.00000 96 -9.1412 2.00000 97 -9.1288 2.00000 98 -9.1202 2.00000 99 -8.9377 2.00000 100 -8.9176 2.00000 101 -8.9047 2.00000 102 -8.7378 2.00000 103 -8.6273 2.00000 104 -8.6087 2.00000 105 -8.2792 2.00000 106 -8.2735 2.00000 107 -7.9054 2.00000 108 -7.9026 2.00000 109 -7.7694 2.00000 110 -7.7650 2.00000 111 -7.6304 2.00000 112 -7.6254 2.00000 113 -7.6070 2.00000 114 -7.5349 2.00000 115 -7.5298 2.00000 116 -7.4879 2.00000 117 -7.4700 2.00000 118 -7.4638 2.00000 119 -7.4387 2.00000 120 -7.4381 2.00000 121 -7.3672 2.00000 122 -7.3414 2.00000 123 -7.3324 2.00000 124 -7.2330 2.00000 125 -7.0207 2.00000 126 -6.9796 2.00000 127 -6.8359 2.00000 128 -6.7931 2.00000 129 -6.6910 2.00000 130 -6.6385 2.00000 131 -6.6130 2.00000 132 -6.6021 2.00000 133 -6.5071 2.00000 134 -6.4954 2.00000 135 -6.4569 2.00000 136 -6.4088 2.00000 137 -6.3086 2.00000 138 -6.3013 2.00000 139 -6.2884 2.00000 140 -6.2655 2.00000 141 -6.2286 2.00000 142 -6.1462 2.00000 143 -6.1453 2.00000 144 -6.1196 2.00000 145 -5.9366 2.00000 146 -5.9030 2.00000 147 -5.7246 2.00000 148 -5.6935 2.00000 149 -5.6643 2.00000 150 -5.6100 2.00000 151 -5.4186 2.00000 152 -5.3214 2.00000 153 -5.3003 2.00000 154 -5.2795 2.00000 155 -4.9936 2.00000 156 -4.9931 2.00000 157 -4.8250 2.00000 158 -4.7726 2.00000 159 -4.7049 2.00000 160 -4.5671 2.00000 161 -4.5413 2.00000 162 -4.5254 2.00000 163 -4.4506 2.00000 164 -4.3462 2.00000 165 -4.2678 2.00000 166 -4.2341 2.00000 167 -4.1324 2.00000 168 -3.9895 2.00000 169 -3.9108 2.00000 170 -3.8583 2.00000 171 -3.6313 2.00000 172 -3.5747 2.00000 173 -3.5686 2.00000 174 -3.4590 2.00000 175 -3.4477 2.00000 176 -3.4264 2.00000 177 -3.3945 2.00000 178 -3.3838 2.00000 179 -3.3303 2.00000 180 -3.3278 2.00000 181 -3.2100 2.00000 182 -3.1914 2.00000 183 -3.1583 2.00000 184 -3.1345 2.00000 185 -3.1219 2.00000 186 -3.1014 2.00000 187 -3.0945 2.00000 188 -3.0729 2.00000 189 -3.0540 2.00000 190 -3.0471 2.00000 191 -3.0430 2.00000 192 -3.0166 2.00000 193 -2.9984 2.00000 194 -2.9076 2.00000 195 -2.8474 2.00000 196 -2.8376 2.00000 197 -2.8225 2.00000 198 -2.8068 2.00000 199 -2.7603 2.00000 200 -2.7361 2.00000 201 -2.6919 2.00000 202 -2.6793 2.00000 203 -2.6760 2.00000 204 -2.6504 2.00000 205 -2.6054 2.00000 206 -2.5791 2.00000 207 -2.5351 2.00000 208 -2.5235 2.00000 209 -2.4031 2.00000 210 -2.3909 2.00000 211 -2.3784 2.00000 212 -2.3531 2.00000 213 -2.3103 2.00000 214 -2.2766 2.00000 215 -2.2736 2.00000 216 -2.2574 2.00000 217 -2.1896 2.00000 218 -2.1819 2.00000 219 -2.1389 2.00000 220 -2.0963 2.00000 221 -2.0250 2.00000 222 -2.0050 2.00000 223 -1.9235 2.00000 224 -1.8494 2.00000 225 -1.8423 2.00000 226 -1.8322 2.00000 227 -1.8169 2.00000 228 -1.7957 2.00000 229 -1.7152 2.00000 230 -1.6764 2.00000 231 -1.6179 2.00000 232 -1.6083 2.00000 233 -1.5972 2.00000 234 -1.5569 2.00000 235 -1.5414 2.00000 236 -1.5331 2.00000 237 -1.5184 2.00000 238 -1.5142 2.00000 239 -1.4114 2.00000 240 -1.3866 2.00000 241 -1.3672 2.00000 242 -1.3635 2.00000 243 -1.2864 2.00000 244 -1.2789 2.00000 245 -1.1903 2.00000 246 -1.1814 2.00000 247 -1.1414 2.00000 248 -1.0888 2.00000 249 -1.0726 2.00000 250 -1.0516 2.00000 251 -1.0414 2.00000 252 -1.0235 2.00000 253 -1.0177 2.00000 254 -1.0034 2.00000 255 -0.9782 2.00000 256 -0.9588 2.00000 257 -0.9188 2.00000 258 -0.9165 2.00000 259 -0.8882 2.00000 260 -0.8573 2.00000 261 -0.8539 2.00000 262 -0.8231 2.00000 263 -0.8072 2.00000 264 -0.7937 2.00000 265 -0.7829 2.00000 266 -0.7812 2.00000 267 -0.7450 2.00000 268 -0.7272 2.00000 269 -0.7269 2.00000 270 -0.7051 2.00000 271 -0.6955 2.00000 272 -0.6833 2.00000 273 -0.6423 2.00000 274 -0.6400 2.00000 275 -0.5697 2.00000 276 -0.5341 2.00000 277 -0.5197 2.00000 278 -0.5067 2.00000 279 -0.4735 2.00000 280 -0.4480 2.00000 281 5.0896 0.00000 282 5.1527 0.00000 283 5.5746 0.00000 284 5.6980 0.00000 285 6.2375 0.00000 286 6.2825 0.00000 287 6.3537 0.00000 288 6.4073 0.00000 289 6.7564 0.00000 290 6.8451 0.00000 291 6.9098 0.00000 292 7.0185 0.00000 293 7.1512 0.00000 294 7.2202 0.00000 295 7.2833 0.00000 296 7.3322 0.00000 297 7.3721 0.00000 298 7.4118 0.00000 299 7.4562 0.00000 300 7.5567 0.00000 301 7.5735 0.00000 302 7.5760 0.00000 303 7.6534 0.00000 304 7.7518 0.00000 305 7.7742 0.00000 306 7.8133 0.00000 307 7.8358 0.00000 308 7.9134 0.00000 309 7.9288 0.00000 310 7.9657 0.00000 311 8.0266 0.00000 312 8.0643 0.00000 313 8.0668 0.00000 314 8.0893 0.00000 315 8.0946 0.00000 316 8.1354 0.00000 317 8.1741 0.00000 318 8.2064 0.00000 319 8.2363 0.00000 320 8.2396 0.00000 321 8.3154 0.00000 322 8.3296 0.00000 323 8.3577 0.00000 324 8.4666 0.00000 325 8.4804 0.00000 326 8.4833 0.00000 327 8.5287 0.00000 328 8.5679 0.00000 329 8.6289 0.00000 330 8.6633 0.00000 331 8.6672 0.00000 332 8.7016 0.00000 333 8.7133 0.00000 334 8.7913 0.00000 335 8.7988 0.00000 336 8.8238 0.00000 337 8.8439 0.00000 338 8.8687 0.00000 339 8.8981 0.00000 340 8.9228 0.00000 341 9.0100 0.00000 342 9.0121 0.00000 343 9.0626 0.00000 344 9.0954 0.00000 345 9.0968 0.00000 346 9.1408 0.00000 347 9.1647 0.00000 348 9.1660 0.00000 349 9.2485 0.00000 350 9.2702 0.00000 351 9.3079 0.00000 352 9.3338 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9690 2.00000 2 -27.9690 2.00000 3 -27.6642 2.00000 4 -27.6641 2.00000 5 -27.5885 2.00000 6 -27.5885 2.00000 7 -27.5819 2.00000 8 -27.5819 2.00000 9 -23.3278 2.00000 10 -23.3213 2.00000 11 -23.2646 2.00000 12 -23.2575 2.00000 13 -23.1156 2.00000 14 -23.1064 2.00000 15 -23.0544 2.00000 16 -23.0513 2.00000 17 -20.7100 2.00000 18 -20.7075 2.00000 19 -20.3337 2.00000 20 -20.3311 2.00000 21 -19.8454 2.00000 22 -19.8400 2.00000 23 -19.7634 2.00000 24 -19.7629 2.00000 25 -19.7578 2.00000 26 -19.7471 2.00000 27 -19.7349 2.00000 28 -19.7143 2.00000 29 -19.7041 2.00000 30 -19.6757 2.00000 31 -19.6685 2.00000 32 -19.6486 2.00000 33 -19.6172 2.00000 34 -19.6090 2.00000 35 -19.4785 2.00000 36 -19.3944 2.00000 37 -19.3628 2.00000 38 -19.3016 2.00000 39 -19.1661 2.00000 40 -19.1315 2.00000 41 -19.1063 2.00000 42 -19.0788 2.00000 43 -19.0575 2.00000 44 -19.0572 2.00000 45 -19.0432 2.00000 46 -19.0336 2.00000 47 -19.0040 2.00000 48 -18.9959 2.00000 49 -18.9850 2.00000 50 -18.9687 2.00000 51 -18.9680 2.00000 52 -18.9200 2.00000 53 -18.9154 2.00000 54 -18.9049 2.00000 55 -18.8635 2.00000 56 -18.8491 2.00000 57 -18.8438 2.00000 58 -18.8286 2.00000 59 -18.7809 2.00000 60 -18.7637 2.00000 61 -18.7273 2.00000 62 -18.7071 2.00000 63 -13.4434 2.00000 64 -13.4417 2.00000 65 -13.0756 2.00000 66 -13.0748 2.00000 67 -12.9980 2.00000 68 -12.9979 2.00000 69 -12.8659 2.00000 70 -12.8633 2.00000 71 -11.4998 2.00000 72 -11.4995 2.00000 73 -11.4724 2.00000 74 -11.4688 2.00000 75 -11.4463 2.00000 76 -11.4462 2.00000 77 -11.2035 2.00000 78 -11.1996 2.00000 79 -11.1911 2.00000 80 -11.1905 2.00000 81 -11.1784 2.00000 82 -11.1704 2.00000 83 -11.1695 2.00000 84 -11.1597 2.00000 85 -11.1359 2.00000 86 -11.1353 2.00000 87 -11.1038 2.00000 88 -11.0996 2.00000 89 -11.0985 2.00000 90 -11.0935 2.00000 91 -11.0912 2.00000 92 -11.0862 2.00000 93 -11.0707 2.00000 94 -11.0697 2.00000 95 -9.3585 2.00000 96 -9.1314 2.00000 97 -9.1304 2.00000 98 -9.0961 2.00000 99 -8.9883 2.00000 100 -8.9196 2.00000 101 -8.8848 2.00000 102 -8.7313 2.00000 103 -8.6283 2.00000 104 -8.6104 2.00000 105 -8.2789 2.00000 106 -8.2732 2.00000 107 -7.9072 2.00000 108 -7.9012 2.00000 109 -7.7661 2.00000 110 -7.7488 2.00000 111 -7.6243 2.00000 112 -7.6190 2.00000 113 -7.6093 2.00000 114 -7.5680 2.00000 115 -7.5418 2.00000 116 -7.4938 2.00000 117 -7.4714 2.00000 118 -7.4413 2.00000 119 -7.4370 2.00000 120 -7.4052 2.00000 121 -7.3993 2.00000 122 -7.3818 2.00000 123 -7.3216 2.00000 124 -7.2253 2.00000 125 -6.9925 2.00000 126 -6.9783 2.00000 127 -6.8306 2.00000 128 -6.7616 2.00000 129 -6.7110 2.00000 130 -6.7001 2.00000 131 -6.5995 2.00000 132 -6.5668 2.00000 133 -6.5332 2.00000 134 -6.4970 2.00000 135 -6.4735 2.00000 136 -6.3969 2.00000 137 -6.2956 2.00000 138 -6.2910 2.00000 139 -6.2887 2.00000 140 -6.2632 2.00000 141 -6.2240 2.00000 142 -6.1845 2.00000 143 -6.1181 2.00000 144 -6.1179 2.00000 145 -5.9578 2.00000 146 -5.8764 2.00000 147 -5.7182 2.00000 148 -5.7089 2.00000 149 -5.6630 2.00000 150 -5.5990 2.00000 151 -5.4187 2.00000 152 -5.3367 2.00000 153 -5.3193 2.00000 154 -5.2486 2.00000 155 -5.0122 2.00000 156 -4.9785 2.00000 157 -4.8325 2.00000 158 -4.7619 2.00000 159 -4.7221 2.00000 160 -4.5407 2.00000 161 -4.5254 2.00000 162 -4.5064 2.00000 163 -4.4955 2.00000 164 -4.3670 2.00000 165 -4.2654 2.00000 166 -4.2364 2.00000 167 -4.1465 2.00000 168 -3.9776 2.00000 169 -3.8989 2.00000 170 -3.8493 2.00000 171 -3.6373 2.00000 172 -3.6304 2.00000 173 -3.5272 2.00000 174 -3.4643 2.00000 175 -3.4450 2.00000 176 -3.4120 2.00000 177 -3.4074 2.00000 178 -3.3876 2.00000 179 -3.3361 2.00000 180 -3.3282 2.00000 181 -3.1867 2.00000 182 -3.1532 2.00000 183 -3.1479 2.00000 184 -3.1470 2.00000 185 -3.1245 2.00000 186 -3.1192 2.00000 187 -3.0663 2.00000 188 -3.0610 2.00000 189 -3.0607 2.00000 190 -3.0335 2.00000 191 -3.0214 2.00000 192 -3.0093 2.00000 193 -3.0070 2.00000 194 -2.9701 2.00000 195 -2.9012 2.00000 196 -2.8323 2.00000 197 -2.8223 2.00000 198 -2.7606 2.00000 199 -2.7560 2.00000 200 -2.7364 2.00000 201 -2.6736 2.00000 202 -2.6653 2.00000 203 -2.6608 2.00000 204 -2.6538 2.00000 205 -2.6393 2.00000 206 -2.5464 2.00000 207 -2.5451 2.00000 208 -2.5280 2.00000 209 -2.4182 2.00000 210 -2.4159 2.00000 211 -2.4007 2.00000 212 -2.3432 2.00000 213 -2.3157 2.00000 214 -2.3037 2.00000 215 -2.2654 2.00000 216 -2.2287 2.00000 217 -2.1873 2.00000 218 -2.1807 2.00000 219 -2.1316 2.00000 220 -2.0869 2.00000 221 -2.0262 2.00000 222 -2.0248 2.00000 223 -1.9170 2.00000 224 -1.8642 2.00000 225 -1.8496 2.00000 226 -1.8351 2.00000 227 -1.8116 2.00000 228 -1.7876 2.00000 229 -1.7128 2.00000 230 -1.6641 2.00000 231 -1.6173 2.00000 232 -1.6022 2.00000 233 -1.5939 2.00000 234 -1.5854 2.00000 235 -1.5304 2.00000 236 -1.5239 2.00000 237 -1.5181 2.00000 238 -1.5099 2.00000 239 -1.4182 2.00000 240 -1.3911 2.00000 241 -1.3820 2.00000 242 -1.3617 2.00000 243 -1.3070 2.00000 244 -1.2755 2.00000 245 -1.1889 2.00000 246 -1.1812 2.00000 247 -1.0988 2.00000 248 -1.0887 2.00000 249 -1.0694 2.00000 250 -1.0670 2.00000 251 -1.0454 2.00000 252 -1.0416 2.00000 253 -1.0357 2.00000 254 -0.9784 2.00000 255 -0.9675 2.00000 256 -0.9643 2.00000 257 -0.9087 2.00000 258 -0.8970 2.00000 259 -0.8832 2.00000 260 -0.8819 2.00000 261 -0.8455 2.00000 262 -0.8141 2.00000 263 -0.7984 2.00000 264 -0.7926 2.00000 265 -0.7888 2.00000 266 -0.7700 2.00000 267 -0.7696 2.00000 268 -0.7564 2.00000 269 -0.7208 2.00000 270 -0.7071 2.00000 271 -0.6866 2.00000 272 -0.6732 2.00000 273 -0.6517 2.00000 274 -0.6228 2.00000 275 -0.5710 2.00000 276 -0.5533 2.00000 277 -0.5347 2.00000 278 -0.5000 2.00000 279 -0.4822 2.00000 280 -0.4254 2.00000 281 5.1522 0.00000 282 5.1870 0.00000 283 5.6965 0.00000 284 5.7840 0.00000 285 5.7976 0.00000 286 6.0551 0.00000 287 6.4862 0.00000 288 6.5566 0.00000 289 6.6800 0.00000 290 6.7696 0.00000 291 7.0104 0.00000 292 7.1034 0.00000 293 7.1661 0.00000 294 7.2358 0.00000 295 7.2365 0.00000 296 7.2844 0.00000 297 7.4176 0.00000 298 7.4219 0.00000 299 7.4862 0.00000 300 7.4963 0.00000 301 7.6396 0.00000 302 7.6998 0.00000 303 7.7227 0.00000 304 7.7438 0.00000 305 7.7674 0.00000 306 7.8584 0.00000 307 7.9023 0.00000 308 7.9211 0.00000 309 7.9337 0.00000 310 7.9552 0.00000 311 8.0345 0.00000 312 8.0388 0.00000 313 8.0691 0.00000 314 8.0778 0.00000 315 8.0873 0.00000 316 8.1287 0.00000 317 8.1329 0.00000 318 8.2114 0.00000 319 8.2258 0.00000 320 8.2263 0.00000 321 8.2574 0.00000 322 8.3310 0.00000 323 8.3325 0.00000 324 8.3560 0.00000 325 8.4377 0.00000 326 8.5672 0.00000 327 8.5908 0.00000 328 8.6112 0.00000 329 8.6118 0.00000 330 8.6585 0.00000 331 8.6591 0.00000 332 8.7280 0.00000 333 8.7371 0.00000 334 8.7373 0.00000 335 8.7565 0.00000 336 8.7592 0.00000 337 8.7912 0.00000 338 8.8200 0.00000 339 8.8739 0.00000 340 8.9367 0.00000 341 9.0319 0.00000 342 9.0483 0.00000 343 9.0819 0.00000 344 9.1392 0.00000 345 9.1522 0.00000 346 9.1930 0.00000 347 9.2163 0.00000 348 9.2206 0.00000 349 9.2273 0.00000 350 9.2546 0.00000 351 9.2786 0.00000 352 9.2956 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.156 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.156 -2.164 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.721 -0.000 -0.000 -16.475 -0.000 -0.000 -0.000 -0.001 -0.000 -16.724 0.002 -0.000 -16.478 0.002 -0.002 -0.003 -0.000 0.002 -16.722 -0.000 0.002 -16.477 0.000 0.000 -16.475 -0.000 -0.000 -16.226 -0.000 -0.000 -0.000 -0.001 -0.000 -16.478 0.002 -0.000 -16.229 0.002 -0.002 -0.003 -0.000 0.002 -16.477 -0.000 0.002 -16.228 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.001 -0.000 0.000 0.000 -0.003 0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.008 -0.050 0.000 0.009 0.051 0.000 0.000 0.001 -0.001 0.000 -0.006 0.225 0.000 0.068 0.094 0.000 -0.061 -0.065 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 3.385 0.000 0.000 -1.357 0.000 0.000 0.045 0.010 0.000 0.000 0.000 -0.008 0.068 0.000 3.283 0.021 0.000 -1.290 -0.006 0.000 0.000 0.032 -0.008 -0.012 -0.050 0.094 0.000 0.021 3.341 0.000 -0.006 -1.330 0.000 0.000 -0.031 -0.020 0.008 0.000 0.000 -1.357 0.000 0.000 1.341 0.000 0.000 -0.035 -0.010 0.000 0.000 0.000 0.009 -0.061 0.000 -1.290 -0.006 0.000 1.307 -0.008 0.000 0.000 -0.027 0.011 0.011 0.051 -0.065 0.000 -0.006 -1.330 0.000 -0.008 1.328 0.000 0.000 0.025 0.018 -0.003 0.000 0.000 0.045 0.000 0.000 -0.035 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.010 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.032 -0.031 0.000 -0.027 0.025 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.008 -0.020 0.000 0.011 0.018 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.012 0.008 0.000 0.011 -0.003 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2970611 Edisp (eV): -12.25538 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1150.79565 1150.79565 1150.79565 Ewald -5110.91477 -7909.48230 -7952.62959 0.00000 0.00000 252.20150 Hartree 5859.69802 3979.35834 4240.40144 -0.00003 0.00001 224.38226 E(xc) -2508.07746 -2513.50608 -2514.31274 0.00015 0.00001 0.54312 Local -8941.73778 -4481.72227 -4737.89388 0.00185 0.00002 -488.09218 n-local -686.33288 -693.35140 -698.30035 -0.01171 -0.00130 -0.08495 augment 152.67615 165.74479 167.08582 -0.00134 -0.00019 1.42303 Kinetic 10097.76690 10314.07039 10359.07913 0.06254 0.00642 7.68391 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.96859 -13.12690 -14.04757 -0.00000 0.00000 0.00322 ------------------------------------------------------------------------------------- Total 0.90523 -1.21977 0.17791 0.00000 0.00000 -1.94011 in kB 0.96659 -1.30245 0.18997 0.00000 0.00000 -2.07162 external pressure = -0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1500.47 direct lattice vectors reciprocal lattice vectors 19.433637217 0.000000000 0.087998753 0.051438415 -0.060758432 0.004142155 9.716818609 8.229310453 0.043999376 0.000000000 0.121516864 0.000000000 -0.755248469 0.000000000 9.378881914 -0.000482629 0.000000000 0.106583653 length of vectors 19.433836453 12.733422570 9.409241532 0.079716090 0.121516864 0.106584746 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.141E+03 0.174E-05 0.523E+02 0.140E+03 -.649E-11 -.526E+02 0.124E+01 0.000E+00 0.272E+00 -.512E-02 -.403E-06 -.201E-02 0.141E+03 -.174E-05 -.523E+02 -.140E+03 0.646E-11 0.526E+02 -.124E+01 0.000E+00 -.272E+00 0.512E-02 0.403E-06 0.201E-02 -.146E+03 -.403E-05 0.620E+02 0.145E+03 0.117E-10 -.620E+02 0.113E+01 0.529E-22 -.766E-01 0.134E-01 0.452E-06 0.467E-02 0.146E+03 0.403E-05 -.620E+02 -.145E+03 -.117E-10 0.620E+02 -.113E+01 -.529E-22 0.766E-01 -.134E-01 -.452E-06 -.467E-02 -.351E+02 -.848E+02 -.679E+02 0.345E+02 0.840E+02 0.682E+02 0.485E+00 0.832E+00 -.171E+00 0.401E-02 0.334E-02 0.465E-02 0.351E+02 -.848E+02 0.679E+02 -.345E+02 0.840E+02 -.682E+02 -.485E+00 0.832E+00 0.171E+00 -.401E-02 0.334E-02 -.465E-02 0.351E+02 0.848E+02 0.679E+02 -.345E+02 -.840E+02 -.682E+02 -.485E+00 -.832E+00 0.171E+00 -.401E-02 -.334E-02 -.465E-02 -.351E+02 0.848E+02 -.679E+02 0.345E+02 -.840E+02 0.682E+02 0.485E+00 -.832E+00 -.171E+00 0.401E-02 -.334E-02 0.465E-02 -.406E-14 -.121E-13 -.280E-11 0.855E-14 0.205E-14 0.184E-13 -.884E-24 0.000E+00 0.129E-25 0.258E-12 0.107E-11 -.579E-13 -.102E-15 0.438E-13 0.115E-13 0.264E-13 0.121E-13 0.556E-14 0.672E-24 0.000E+00 0.000E+00 -.860E-12 -.437E-12 -.128E-11 -.548E-13 -.217E-13 -.322E-13 0.162E-13 -.123E-13 -.607E-14 0.137E-23 0.000E+00 -.165E-23 0.109E-11 0.443E-12 0.539E-12 -.832E-12 -.150E-12 0.216E-11 0.391E-14 0.799E-14 0.126E-13 -.217E-23 0.000E+00 0.000E+00 -.499E-12 -.611E-12 0.828E-12 0.640E+00 0.346E+01 -.158E+01 -.771E+00 -.296E+01 0.126E+01 0.734E-01 -.655E+00 0.391E+00 0.382E-03 0.238E-02 -.131E-02 -.640E+00 0.346E+01 0.158E+01 0.771E+00 -.296E+01 -.126E+01 -.734E-01 -.655E+00 -.391E+00 -.382E-03 0.238E-02 0.131E-02 -.640E+00 -.346E+01 0.158E+01 0.771E+00 0.296E+01 -.126E+01 -.734E-01 0.655E+00 -.391E+00 -.382E-03 -.238E-02 0.131E-02 0.640E+00 -.346E+01 -.158E+01 -.771E+00 0.296E+01 0.126E+01 0.734E-01 0.655E+00 0.391E+00 0.382E-03 -.238E-02 -.131E-02 -.455E+02 -.176E+01 0.286E+01 0.446E+02 0.434E+00 -.324E+01 0.878E+00 0.121E+01 0.474E+00 0.500E-02 0.795E-02 -.700E-03 0.455E+02 -.176E+01 -.286E+01 -.446E+02 0.434E+00 0.324E+01 -.878E+00 0.121E+01 -.474E+00 -.500E-02 0.795E-02 0.700E-03 0.455E+02 0.176E+01 -.286E+01 -.446E+02 -.434E+00 0.324E+01 -.878E+00 -.121E+01 -.474E+00 -.500E-02 -.795E-02 0.700E-03 -.455E+02 0.176E+01 0.286E+01 0.446E+02 -.434E+00 -.324E+01 0.878E+00 -.121E+01 0.474E+00 0.500E-02 -.795E-02 -.700E-03 0.499E+02 0.686E+01 0.394E+01 -.524E+02 -.595E+01 -.294E+01 0.243E+01 -.109E+01 -.968E+00 -.675E-02 0.422E-02 -.125E-02 -.499E+02 0.686E+01 -.394E+01 0.524E+02 -.595E+01 0.294E+01 -.243E+01 -.109E+01 0.968E+00 0.675E-02 0.422E-02 0.125E-02 -.499E+02 -.686E+01 -.394E+01 0.524E+02 0.595E+01 0.294E+01 -.243E+01 0.109E+01 0.968E+00 0.675E-02 -.422E-02 0.125E-02 0.499E+02 -.686E+01 0.394E+01 -.524E+02 0.595E+01 -.294E+01 0.243E+01 0.109E+01 -.968E+00 -.675E-02 -.422E-02 -.125E-02 0.853E+01 -.361E-05 -.568E+02 -.884E+01 0.347E-11 0.571E+02 0.292E+00 0.000E+00 -.250E+00 0.952E-02 0.313E-06 -.295E-02 -.853E+01 0.361E-05 0.568E+02 0.884E+01 -.342E-11 -.571E+02 -.292E+00 0.000E+00 0.250E+00 -.952E-02 -.313E-06 0.295E-02 0.468E+01 -.145E-05 0.765E+02 -.474E+01 0.215E-11 -.770E+02 0.350E-01 0.000E+00 0.545E+00 0.137E-01 0.323E-06 0.396E-02 -.468E+01 0.145E-05 -.765E+02 0.474E+01 -.207E-11 0.770E+02 -.350E-01 0.000E+00 -.545E+00 -.137E-01 -.323E-06 -.396E-02 0.105E+02 -.784E+02 0.319E+02 -.106E+02 0.785E+02 -.323E+02 0.863E-01 -.105E+00 0.379E+00 0.147E-02 0.147E-02 -.790E-03 -.105E+02 -.784E+02 -.319E+02 0.106E+02 0.785E+02 0.323E+02 -.863E-01 -.105E+00 -.379E+00 -.147E-02 0.147E-02 0.790E-03 -.105E+02 0.784E+02 -.319E+02 0.106E+02 -.785E+02 0.323E+02 -.863E-01 0.105E+00 -.379E+00 -.147E-02 -.147E-02 0.790E-03 0.105E+02 0.784E+02 0.319E+02 -.106E+02 -.785E+02 -.323E+02 0.863E-01 0.105E+00 0.379E+00 0.147E-02 -.147E-02 -.790E-03 0.150E+02 -.188E+03 0.116E+03 -.254E+02 0.222E+03 -.139E+03 0.104E+02 -.343E+02 0.225E+02 0.461E-02 0.370E-02 0.475E-02 -.150E+02 -.188E+03 -.116E+03 0.254E+02 0.222E+03 0.139E+03 -.104E+02 -.343E+02 -.225E+02 -.461E-02 0.370E-02 -.475E-02 -.150E+02 0.188E+03 -.116E+03 0.254E+02 -.222E+03 0.139E+03 -.104E+02 0.343E+02 -.225E+02 -.461E-02 -.370E-02 -.475E-02 0.150E+02 0.188E+03 0.116E+03 -.254E+02 -.222E+03 -.139E+03 0.104E+02 0.343E+02 0.225E+02 0.461E-02 -.370E-02 0.475E-02 0.965E+01 0.193E+03 0.122E+03 -.187E+02 -.227E+03 -.148E+03 0.910E+01 0.341E+02 0.253E+02 0.587E-02 0.102E-01 -.194E-02 -.965E+01 0.193E+03 -.122E+03 0.187E+02 -.227E+03 0.148E+03 -.910E+01 0.341E+02 -.253E+02 -.587E-02 0.102E-01 0.194E-02 -.965E+01 -.193E+03 -.122E+03 0.187E+02 0.227E+03 0.148E+03 -.910E+01 -.341E+02 -.253E+02 -.587E-02 -.102E-01 0.194E-02 0.965E+01 -.193E+03 0.122E+03 -.187E+02 0.227E+03 -.148E+03 0.910E+01 -.341E+02 0.253E+02 0.587E-02 -.102E-01 -.194E-02 0.305E+02 0.253E+02 -.215E+03 -.421E+02 -.303E+02 0.254E+03 0.115E+02 0.508E+01 -.393E+02 0.457E-02 0.787E-02 0.806E-03 -.305E+02 0.253E+02 0.215E+03 0.421E+02 -.303E+02 -.254E+03 -.115E+02 0.508E+01 0.393E+02 -.457E-02 0.787E-02 -.806E-03 -.305E+02 -.253E+02 0.215E+03 0.421E+02 0.303E+02 -.254E+03 -.115E+02 -.508E+01 0.393E+02 -.457E-02 -.787E-02 -.806E-03 0.305E+02 -.253E+02 -.215E+03 -.421E+02 0.303E+02 0.254E+03 0.115E+02 -.508E+01 -.393E+02 0.457E-02 -.787E-02 0.806E-03 -.379E+01 -.209E+03 0.881E+02 -.410E+01 0.245E+03 -.103E+03 0.793E+01 -.362E+02 0.150E+02 0.335E-02 0.449E-02 -.179E-02 0.379E+01 -.209E+03 -.881E+02 0.410E+01 0.245E+03 0.103E+03 -.793E+01 -.362E+02 -.150E+02 -.335E-02 0.449E-02 0.179E-02 0.379E+01 0.209E+03 -.881E+02 0.410E+01 -.245E+03 0.103E+03 -.793E+01 0.362E+02 -.150E+02 -.335E-02 -.449E-02 0.179E-02 -.379E+01 0.209E+03 0.881E+02 -.410E+01 -.245E+03 -.103E+03 0.793E+01 0.362E+02 0.150E+02 0.335E-02 -.449E-02 -.179E-02 0.104E+02 0.199E+03 0.101E+03 -.197E+02 -.233E+03 -.117E+03 0.935E+01 0.341E+02 0.163E+02 0.596E-02 0.181E-02 0.274E-02 -.104E+02 0.199E+03 -.101E+03 0.197E+02 -.233E+03 0.117E+03 -.935E+01 0.341E+02 -.163E+02 -.596E-02 0.181E-02 -.274E-02 -.104E+02 -.199E+03 -.101E+03 0.197E+02 0.233E+03 0.117E+03 -.935E+01 -.341E+02 -.163E+02 -.596E-02 -.181E-02 -.274E-02 0.104E+02 -.199E+03 0.101E+03 -.197E+02 0.233E+03 -.117E+03 0.935E+01 -.341E+02 0.163E+02 0.596E-02 -.181E-02 0.274E-02 0.213E+02 -.145E+02 -.211E+03 -.328E+02 0.186E+02 0.248E+03 0.114E+02 -.406E+01 -.371E+02 0.730E-02 0.525E-02 -.414E-02 -.213E+02 -.145E+02 0.211E+03 0.328E+02 0.186E+02 -.248E+03 -.114E+02 -.406E+01 0.371E+02 -.730E-02 0.525E-02 0.414E-02 -.213E+02 0.145E+02 0.211E+03 0.328E+02 -.186E+02 -.248E+03 -.114E+02 0.406E+01 0.371E+02 -.730E-02 -.525E-02 0.414E-02 0.213E+02 0.145E+02 -.211E+03 -.328E+02 -.186E+02 0.248E+03 0.114E+02 0.406E+01 -.371E+02 0.730E-02 -.525E-02 -.414E-02 -.245E+03 -.487E+02 -.936E+01 0.285E+03 0.550E+02 0.134E+02 -.401E+02 -.636E+01 -.407E+01 0.238E-02 0.412E-02 0.826E-04 0.245E+03 -.487E+02 0.936E+01 -.285E+03 0.550E+02 -.134E+02 0.401E+02 -.636E+01 0.407E+01 -.238E-02 0.412E-02 -.825E-04 0.245E+03 0.487E+02 0.936E+01 -.285E+03 -.550E+02 -.134E+02 0.401E+02 0.636E+01 0.407E+01 -.238E-02 -.412E-02 -.826E-04 -.245E+03 0.487E+02 -.936E+01 0.285E+03 -.550E+02 0.134E+02 -.401E+02 0.636E+01 -.407E+01 0.238E-02 -.412E-02 0.825E-04 -.277E+03 0.193E+02 0.190E+01 0.324E+03 -.203E+02 -.703E+00 -.468E+02 0.898E+00 -.123E+01 0.705E-02 0.178E-02 0.101E-02 0.277E+03 0.193E+02 -.190E+01 -.324E+03 -.203E+02 0.703E+00 0.468E+02 0.898E+00 0.123E+01 -.705E-02 0.178E-02 -.101E-02 0.277E+03 -.193E+02 -.190E+01 -.324E+03 0.203E+02 0.703E+00 0.468E+02 -.898E+00 0.123E+01 -.705E-02 -.178E-02 -.101E-02 -.277E+03 -.193E+02 0.190E+01 0.324E+03 0.203E+02 -.703E+00 -.468E+02 -.898E+00 -.123E+01 0.705E-02 -.178E-02 0.101E-02 -.931E+01 -.327E-05 -.104E+03 -.427E+01 0.416E-12 0.685E+02 0.136E+02 0.271E-19 0.351E+02 0.577E-02 -.150E-06 -.574E-02 0.931E+01 0.327E-05 0.104E+03 0.427E+01 -.373E-12 -.685E+02 -.136E+02 -.271E-19 -.351E+02 -.577E-02 0.150E-06 0.574E-02 0.181E+02 0.289E-05 -.870E+02 -.188E+02 0.134E-11 0.525E+02 0.994E+00 0.271E-19 0.346E+02 -.278E-02 0.245E-06 -.328E-02 -.181E+02 -.289E-05 0.870E+02 0.188E+02 -.140E-11 -.525E+02 -.994E+00 -.271E-19 -.346E+02 0.278E-02 -.245E-06 0.328E-02 0.286E+02 0.566E+02 0.152E+01 -.337E+02 -.227E+02 -.976E+01 0.494E+01 -.342E+02 0.826E+01 0.803E-02 0.369E-02 0.272E-02 -.286E+02 0.566E+02 -.152E+01 0.337E+02 -.227E+02 0.976E+01 -.494E+01 -.342E+02 -.826E+01 -.803E-02 0.369E-02 -.272E-02 -.286E+02 -.566E+02 -.152E+01 0.337E+02 0.227E+02 0.976E+01 -.494E+01 0.342E+02 -.826E+01 -.803E-02 -.369E-02 -.272E-02 0.286E+02 -.566E+02 0.152E+01 -.337E+02 0.227E+02 -.976E+01 0.494E+01 0.342E+02 0.826E+01 0.803E-02 -.369E-02 0.272E-02 -.958E+01 -.933E+02 0.118E+03 -.858E+01 0.708E+02 -.146E+03 0.183E+02 0.227E+02 0.274E+02 0.153E-02 0.227E-02 0.238E-02 0.958E+01 -.933E+02 -.118E+03 0.858E+01 0.708E+02 0.146E+03 -.183E+02 0.227E+02 -.274E+02 -.153E-02 0.227E-02 -.238E-02 0.958E+01 0.933E+02 -.118E+03 0.858E+01 -.708E+02 0.146E+03 -.183E+02 -.227E+02 -.274E+02 -.153E-02 -.227E-02 -.238E-02 -.958E+01 0.933E+02 0.118E+03 -.858E+01 -.708E+02 -.146E+03 0.183E+02 -.227E+02 0.274E+02 0.153E-02 -.227E-02 0.238E-02 -.280E+02 0.730E+02 0.119E+03 0.211E+02 -.405E+02 -.143E+03 0.692E+01 -.327E+02 0.233E+02 0.548E-03 0.684E-02 0.814E-02 0.280E+02 0.730E+02 -.119E+03 -.211E+02 -.405E+02 0.143E+03 -.692E+01 -.327E+02 -.233E+02 -.548E-03 0.684E-02 -.814E-02 0.280E+02 -.730E+02 -.119E+03 -.211E+02 0.405E+02 0.143E+03 -.692E+01 0.327E+02 -.233E+02 -.548E-03 -.684E-02 -.814E-02 -.280E+02 -.730E+02 0.119E+03 0.211E+02 0.405E+02 -.143E+03 0.692E+01 0.327E+02 0.233E+02 0.548E-03 -.684E-02 0.814E-02 -.180E+02 0.405E+02 -.370E+02 0.388E+02 -.185E+02 0.507E+02 -.208E+02 -.220E+02 -.137E+02 0.628E-02 0.285E-02 -.214E-02 0.180E+02 0.405E+02 0.370E+02 -.388E+02 -.185E+02 -.507E+02 0.208E+02 -.220E+02 0.137E+02 -.628E-02 0.285E-02 0.214E-02 0.180E+02 -.405E+02 0.370E+02 -.388E+02 0.185E+02 -.507E+02 0.208E+02 0.220E+02 0.137E+02 -.628E-02 -.285E-02 0.214E-02 -.180E+02 -.405E+02 -.370E+02 0.388E+02 0.185E+02 0.507E+02 -.208E+02 0.220E+02 -.137E+02 0.628E-02 -.285E-02 -.214E-02 0.958E+01 0.114E-04 -.546E+02 -.366E+02 -.286E-11 0.342E+02 0.271E+02 0.000E+00 0.205E+02 0.461E-02 -.171E-06 0.162E-02 -.958E+01 -.114E-04 0.546E+02 0.366E+02 0.281E-11 -.342E+02 -.271E+02 0.000E+00 -.205E+02 -.461E-02 0.171E-06 -.162E-02 -.740E+02 -.487E-05 -.353E+02 0.817E+02 0.143E-12 0.367E+02 -.771E+01 0.847E-21 -.126E+01 0.214E-02 -.179E-07 -.863E-03 0.740E+02 0.487E-05 0.353E+02 -.817E+02 -.132E-12 -.367E+02 0.771E+01 -.847E-21 0.126E+01 -.214E-02 0.178E-07 0.863E-03 0.327E+02 0.830E-08 -.893E+02 -.367E+02 0.562E-13 0.969E+02 0.410E+01 0.169E-20 -.735E+01 0.541E-03 -.877E-08 -.112E-02 -.327E+02 -.830E-08 0.893E+02 0.367E+02 -.513E-13 -.969E+02 -.410E+01 -.169E-20 0.735E+01 -.541E-03 0.877E-08 0.112E-02 -.430E+02 0.175E-05 -.345E+02 0.483E+02 -.718E-13 0.366E+02 -.563E+01 0.000E+00 -.225E+01 0.119E-02 0.161E-07 -.749E-04 0.430E+02 -.175E-05 0.345E+02 -.483E+02 0.791E-13 -.366E+02 0.563E+01 0.000E+00 0.225E+01 -.119E-02 -.161E-07 0.749E-04 0.550E+02 -.486E-06 -.825E+02 -.605E+02 -.180E-12 0.891E+02 0.541E+01 0.212E-21 -.648E+01 -.403E-03 0.208E-07 -.432E-03 -.550E+02 0.486E-06 0.825E+02 0.605E+02 0.173E-12 -.891E+02 -.541E+01 -.212E-21 0.648E+01 0.403E-03 -.208E-07 0.432E-03 -.385E+02 0.310E+02 -.457E+02 0.432E+02 -.332E+02 0.505E+02 -.471E+01 0.226E+01 -.485E+01 0.108E-02 0.272E-04 0.651E-03 0.385E+02 0.310E+02 0.457E+02 -.432E+02 -.332E+02 -.505E+02 0.471E+01 0.226E+01 0.485E+01 -.108E-02 0.271E-04 -.651E-03 0.385E+02 -.310E+02 0.457E+02 -.432E+02 0.332E+02 -.505E+02 0.471E+01 -.226E+01 0.485E+01 -.108E-02 -.272E-04 -.651E-03 -.385E+02 -.310E+02 -.457E+02 0.432E+02 0.332E+02 0.505E+02 -.471E+01 -.226E+01 -.485E+01 0.108E-02 -.271E-04 0.651E-03 0.429E+02 0.673E+02 0.210E+02 -.472E+02 -.732E+02 -.230E+02 0.437E+01 0.612E+01 0.198E+01 0.191E-02 0.541E-03 0.449E-03 -.429E+02 0.673E+02 -.210E+02 0.472E+02 -.732E+02 0.230E+02 -.437E+01 0.612E+01 -.198E+01 -.191E-02 0.541E-03 -.449E-03 -.429E+02 -.673E+02 -.210E+02 0.472E+02 0.732E+02 0.230E+02 -.437E+01 -.612E+01 -.198E+01 -.191E-02 -.541E-03 -.449E-03 0.429E+02 -.673E+02 0.210E+02 -.472E+02 0.732E+02 -.230E+02 0.437E+01 -.612E+01 0.198E+01 0.191E-02 -.541E-03 0.449E-03 -.692E+02 -.304E+02 0.182E+02 0.763E+02 0.315E+02 -.188E+02 -.726E+01 -.121E+01 0.676E+00 0.131E-02 0.400E-03 0.201E-03 0.692E+02 -.304E+02 -.182E+02 -.763E+02 0.315E+02 0.188E+02 0.726E+01 -.121E+01 -.676E+00 -.131E-02 0.400E-03 -.201E-03 0.692E+02 0.304E+02 -.182E+02 -.763E+02 -.315E+02 0.188E+02 0.726E+01 0.121E+01 -.676E+00 -.131E-02 -.400E-03 -.201E-03 -.692E+02 0.304E+02 0.182E+02 0.763E+02 -.315E+02 -.188E+02 -.726E+01 0.121E+01 0.676E+00 0.131E-02 -.400E-03 0.201E-03 0.201E+02 -.542E+02 -.220E+02 -.233E+02 0.594E+02 0.275E+02 0.326E+01 -.515E+01 -.541E+01 0.406E-03 0.362E-03 0.224E-03 -.201E+02 -.542E+02 0.220E+02 0.233E+02 0.594E+02 -.275E+02 -.326E+01 -.515E+01 0.541E+01 -.406E-03 0.362E-03 -.224E-03 -.201E+02 0.542E+02 0.220E+02 0.233E+02 -.594E+02 -.275E+02 -.326E+01 0.515E+01 0.541E+01 -.406E-03 -.362E-03 -.224E-03 0.201E+02 0.542E+02 -.220E+02 -.233E+02 -.594E+02 0.275E+02 0.326E+01 0.515E+01 -.541E+01 0.406E-03 -.362E-03 0.224E-03 -.663E+02 0.497E+02 0.199E+02 0.729E+02 -.537E+02 -.205E+02 -.672E+01 0.418E+01 0.571E+00 0.159E-02 0.522E-03 0.994E-03 0.663E+02 0.497E+02 -.199E+02 -.729E+02 -.537E+02 0.205E+02 0.672E+01 0.418E+01 -.571E+00 -.159E-02 0.522E-03 -.994E-03 0.663E+02 -.497E+02 -.199E+02 -.729E+02 0.537E+02 0.205E+02 0.672E+01 -.418E+01 -.571E+00 -.159E-02 -.522E-03 -.994E-03 -.663E+02 -.497E+02 0.199E+02 0.729E+02 0.537E+02 -.205E+02 -.672E+01 -.418E+01 0.571E+00 0.159E-02 -.522E-03 0.994E-03 0.412E+02 0.482E+02 -.132E+02 -.465E+02 -.525E+02 0.178E+02 0.532E+01 0.428E+01 -.452E+01 -.520E-03 0.802E-03 0.147E-02 -.412E+02 0.482E+02 0.132E+02 0.465E+02 -.525E+02 -.178E+02 -.532E+01 0.428E+01 0.452E+01 0.521E-03 0.802E-03 -.147E-02 -.412E+02 -.482E+02 0.132E+02 0.465E+02 0.525E+02 -.178E+02 -.532E+01 -.428E+01 0.452E+01 0.520E-03 -.802E-03 -.147E-02 0.412E+02 -.482E+02 -.132E+02 -.465E+02 0.525E+02 0.178E+02 0.532E+01 -.428E+01 -.452E+01 -.521E-03 -.802E-03 0.147E-02 -.322E+01 0.828E+02 -.208E+01 0.398E+01 -.906E+02 0.133E+01 -.747E+00 0.777E+01 0.779E+00 0.140E-02 0.154E-03 -.477E-03 0.322E+01 0.828E+02 0.208E+01 -.398E+01 -.906E+02 -.133E+01 0.747E+00 0.777E+01 -.779E+00 -.140E-02 0.154E-03 0.477E-03 0.322E+01 -.828E+02 0.208E+01 -.398E+01 0.906E+02 -.133E+01 0.747E+00 -.777E+01 -.779E+00 -.140E-02 -.154E-03 0.477E-03 -.322E+01 -.828E+02 -.208E+01 0.398E+01 0.906E+02 0.133E+01 -.747E+00 -.777E+01 0.779E+00 0.140E-02 -.154E-03 -.477E-03 0.435E+02 -.116E+02 0.192E+02 -.502E+02 0.135E+02 -.229E+02 0.664E+01 -.190E+01 0.371E+01 0.139E-02 0.855E-03 -.610E-03 -.435E+02 -.116E+02 -.192E+02 0.502E+02 0.135E+02 0.229E+02 -.664E+01 -.190E+01 -.371E+01 -.139E-02 0.855E-03 0.610E-03 -.435E+02 0.116E+02 -.192E+02 0.502E+02 -.135E+02 0.229E+02 -.664E+01 0.190E+01 -.371E+01 -.139E-02 -.855E-03 0.610E-03 0.435E+02 0.116E+02 0.192E+02 -.502E+02 -.135E+02 -.229E+02 0.664E+01 0.190E+01 0.371E+01 0.139E-02 -.855E-03 -.610E-03 -.601E+02 0.421E-05 0.193E+02 0.668E+02 -.782E-12 -.220E+02 -.684E+01 -.169E-20 0.278E+01 -.191E-03 -.339E-07 0.395E-03 0.601E+02 -.421E-05 -.193E+02 -.668E+02 0.773E-12 0.220E+02 0.684E+01 0.169E-20 -.278E+01 0.191E-03 0.339E-07 -.395E-03 0.628E+01 -.801E-06 -.797E+02 -.621E+01 -.449E-13 0.878E+02 0.515E-02 -.847E-21 -.809E+01 0.865E-03 -.416E-07 0.201E-03 -.628E+01 0.801E-06 0.797E+02 0.621E+01 0.560E-13 -.878E+02 -.515E-02 0.847E-21 0.809E+01 -.865E-03 0.416E-07 -.201E-03 ----------------------------------------------------------------------------------------------- -.188E-10 -.604E-10 0.240E-09 -.186E-12 0.513E-12 -.995E-13 0.533E-14 -.155E-14 0.711E-14 -.756E-11 0.795E-11 -.269E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18999 0.00000 4.01070 0.014930 -0.000000 0.032028 5.48840 0.00000 5.45618 -0.014930 -0.000000 -0.032028 3.07144 0.00000 8.80807 -0.017864 -0.000000 -0.032496 15.60695 0.00000 0.65881 0.017864 -0.000000 0.032496 22.57451 5.05202 8.01821 -0.023544 0.008254 0.062783 15.53752 5.05202 1.53667 0.023544 0.008254 -0.062783 5.82070 3.17730 1.49267 0.023544 -0.008254 -0.062783 12.85769 3.17730 7.97421 -0.023544 -0.008254 0.062783 9.33919 0.00000 4.73344 -0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.48079 4.11466 4.71144 -0.000000 -0.000000 -0.000000 14.19760 4.11466 4.75544 -0.000000 -0.000000 -0.000000 19.23586 4.10819 2.39878 -0.054054 -0.148851 0.059431 18.87616 4.10819 7.15610 0.054054 -0.148851 -0.059431 9.15935 4.12112 7.11210 0.054054 0.148851 -0.059431 9.51904 4.12112 2.35478 -0.054054 0.148851 0.059431 20.93583 5.47770 4.94123 -0.024281 -0.112646 0.081720 17.17620 5.47770 4.61365 0.024281 -0.112646 -0.081720 7.45938 2.75161 4.56965 0.024281 0.112646 -0.081720 11.21901 2.75161 4.89723 -0.024281 0.112646 0.081720 16.75050 2.73187 9.31711 -0.043107 -0.183668 0.030122 21.36152 2.73187 0.23777 0.043107 -0.183668 -0.030122 11.64470 5.49744 0.19377 0.043107 0.183668 -0.030122 7.03368 5.49744 9.27312 -0.043107 0.183668 0.030122 3.88009 0.00000 2.60625 -0.015737 -0.000000 0.014240 14.79830 0.00000 6.86063 0.015737 -0.000000 -0.014240 2.15444 0.00000 5.79099 -0.021584 -0.000000 -0.016714 16.52395 0.00000 3.67589 0.021584 -0.000000 0.016714 22.78221 6.44258 1.39613 -0.004096 0.006324 0.004367 15.32982 6.44258 8.15875 0.004096 0.006324 -0.004367 5.61300 1.78673 8.11475 0.004096 -0.006324 -0.004367 13.06539 1.78673 1.35213 -0.004096 -0.006324 0.004367 20.15072 3.80385 8.70823 -0.084217 -0.003029 0.000387 17.96130 3.80385 0.84665 0.084217 -0.003029 -0.000387 8.24448 4.42546 0.80265 0.084217 0.003029 -0.000387 10.43391 4.42546 8.66423 -0.084217 0.003029 0.000387 20.52419 4.44014 3.98069 0.042907 0.181207 0.153424 17.58784 4.44014 5.57419 -0.042907 0.181207 -0.153424 7.87102 3.78917 5.53019 -0.042907 -0.181207 -0.153424 10.80737 3.78917 3.93669 0.042907 -0.181207 0.153424 20.39347 5.19359 6.29476 -0.063886 0.061098 -0.094678 17.71855 5.19359 3.26012 0.063886 0.061098 0.094678 8.00173 3.03572 3.21612 0.063886 -0.061098 0.094678 10.67665 3.03572 6.25076 -0.063886 -0.061098 -0.094678 20.50550 6.83224 4.49781 -0.031819 0.029657 -0.114079 17.60653 6.83224 5.05707 0.031819 0.029657 0.114079 7.88971 1.39707 5.01307 0.031819 -0.029657 0.114079 10.78868 1.39707 4.45381 -0.031819 -0.029657 -0.114079 20.10684 1.40185 9.14035 -0.023878 0.108974 -0.003700 18.00519 1.40185 0.41453 0.023878 0.108974 0.003700 8.28837 6.82746 0.37053 0.023878 -0.108974 0.003700 10.39002 6.82746 9.09635 -0.023878 -0.108974 -0.003700 20.83049 2.99241 1.61696 -0.115149 0.030647 0.077404 17.28154 2.99241 7.93792 0.115149 0.030647 -0.077404 7.56472 5.23690 7.89392 0.115149 -0.030647 -0.077404 11.11367 5.23690 1.57296 -0.115149 -0.030647 0.077404 22.42365 5.52046 5.05161 0.140237 -0.016745 -0.064053 15.68837 5.52046 4.50327 -0.140237 -0.016745 0.064053 5.97155 2.70885 4.45927 -0.140237 0.016745 0.064053 12.70684 2.70885 5.00761 0.140237 0.016745 -0.064053 3.39703 2.70176 0.18488 0.176138 -0.011046 -0.018895 15.28136 2.70176 9.28200 -0.176138 -0.011046 0.018895 24.99818 5.52755 9.32600 -0.176138 0.011046 0.018895 13.11384 5.52755 0.22888 0.176138 0.011046 -0.018895 0.65048 0.00000 2.10168 0.059446 -0.000000 -0.035518 18.02791 0.00000 7.36520 -0.059446 -0.000000 0.035518 9.65489 0.00000 6.84604 0.325262 -0.000000 0.032252 9.02350 0.00000 2.62084 -0.325262 -0.000000 -0.032252 3.62600 2.85152 6.14984 -0.128517 -0.221989 -0.012757 15.05239 2.85152 3.31705 0.128517 -0.221989 0.012757 24.76921 5.37779 3.36104 0.128517 0.221989 0.012757 13.34282 5.37779 6.19383 -0.128517 0.221989 -0.012757 19.80865 5.83558 1.52779 0.164489 0.210336 0.002251 18.30337 5.83558 8.02709 -0.164489 0.210336 -0.002251 8.58655 2.39373 7.98309 -0.164489 -0.210336 -0.002251 10.09183 2.39373 1.48379 0.164489 -0.210336 0.002251 19.35603 2.31247 6.25216 0.050511 -0.129326 0.048280 18.75600 2.31247 3.30272 -0.050511 -0.129326 -0.048280 9.03918 5.91684 3.25872 -0.050511 0.129326 -0.048280 9.63921 5.91684 6.20816 0.050511 0.129326 0.048280 3.55757 3.07542 3.21011 -0.086001 0.006052 -0.007457 15.12082 3.07542 6.25677 0.086001 0.006052 0.007457 24.83764 5.15390 6.30077 0.086001 -0.006052 0.007457 13.27439 5.15390 3.25411 -0.086001 -0.006052 -0.007457 11.94491 0.00000 7.93815 0.182232 -0.000000 0.057782 6.73348 0.00000 1.52873 -0.182232 -0.000000 -0.057782 1.62489 0.00000 2.28621 -0.060172 -0.000000 0.021597 17.05350 0.00000 7.18067 0.060172 -0.000000 -0.021597 0.19098 0.00000 2.95958 0.073169 -0.000000 0.184512 18.48741 0.00000 6.50730 -0.073169 -0.000000 -0.184512 10.60387 0.00000 7.25918 -0.335767 -0.000000 -0.218070 8.07452 0.00000 2.20771 0.335767 -0.000000 0.218070 9.04071 0.00000 7.59746 -0.113185 -0.000000 0.073050 9.63768 0.00000 1.86942 0.113185 -0.000000 -0.073050 4.28482 2.51063 6.82808 0.003626 0.043467 -0.009214 14.39357 2.51063 2.63880 -0.003626 0.043467 0.009214 24.11039 5.71868 2.68280 -0.003626 -0.043467 0.009214 14.00164 5.71868 6.87208 0.003626 -0.043467 -0.009214 3.08230 2.06045 5.90664 0.074505 0.184497 0.013178 15.59609 2.06045 3.56024 -0.074505 0.184497 -0.013178 25.31291 6.16886 3.60424 -0.074505 -0.184497 -0.013178 12.79912 6.16886 5.95064 0.074505 -0.184497 0.013178 20.78924 6.01683 1.46265 -0.186226 -0.066828 0.055208 17.32278 6.01683 8.09223 0.186226 -0.066828 -0.055208 7.60597 2.21248 8.04823 0.186226 0.066828 -0.055208 11.07242 2.21248 1.41865 -0.186226 0.066828 0.055208 19.44434 6.46723 2.18107 0.072754 0.103274 0.117594 18.66769 6.46723 7.37381 -0.072754 0.103274 -0.117594 8.95087 1.76208 7.32981 -0.072754 -0.103274 -0.117594 9.72752 1.76208 2.13707 0.072754 -0.103274 0.117594 20.18496 1.78152 6.20167 -0.124729 0.127816 0.021820 17.92706 1.78152 3.35321 0.124729 0.127816 -0.021820 8.21025 6.44779 3.30921 0.124729 -0.127816 -0.021820 10.46814 6.44779 6.15767 -0.124729 -0.127816 0.021820 18.73976 1.77822 6.79403 0.029015 -0.111811 0.127981 19.37226 1.77822 2.76085 -0.029015 -0.111811 -0.127981 9.65544 6.45109 2.71685 -0.029015 0.111811 -0.127981 9.02294 6.45109 6.75003 0.029015 0.111811 0.127981 3.64300 2.09774 3.10628 0.036735 -0.017402 0.036851 15.03539 2.09774 6.36060 -0.036735 -0.017402 -0.036851 24.75221 6.13158 6.40460 -0.036735 0.017402 -0.036851 13.35982 6.13158 3.15028 0.036735 0.017402 0.036851 22.15013 3.30030 2.82503 0.041765 -0.033452 0.019090 15.96190 3.30030 6.72985 -0.041765 -0.033452 -0.019090 6.24508 4.92901 6.68585 -0.041765 0.033452 -0.019090 12.43331 4.92901 2.78103 0.041765 0.033452 0.019090 12.87872 0.00000 7.58718 -0.109829 -0.000000 0.067118 5.79967 0.00000 1.87970 0.109829 -0.000000 -0.067118 11.96922 0.00000 8.92095 0.084682 -0.000000 -0.040620 6.70917 0.00000 0.54594 -0.084682 -0.000000 0.040620 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8216653444 eV energy without entropy= -687.8216653444 energy(sigma->0) = -687.82166534 d Force = 0.2626015E-01[ 0.157E-02, 0.509E-01] d Energy = 0.2543626E-01 0.824E-03 d Force = 0.1054272E+02[ 0.104E+02, 0.106E+02] d Ewald = 0.2227080E+02-0.117E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1097207E-01 (-0.1739381E+00) number of electron 560.0000046 magnetization augmentation part 35.1383601 magnetization free energy = -0.675577260154E+03 energy without entropy= -0.675577260154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1295494E-02 (-0.4157376E-02) number of electron 560.0000046 magnetization augmentation part 35.1627118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0502 1.0502 free energy = -0.675578555647E+03 energy without entropy= -0.675578555647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4949571E-03 (-0.1698659E-03) number of electron 560.0000046 magnetization augmentation part 35.1686524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3129 1.0479 1.5780 free energy = -0.675578060690E+03 energy without entropy= -0.675578060690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.7930485E-04 (-0.5748498E-04) number of electron 560.0000046 magnetization augmentation part 35.1648955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3285 1.9843 1.0005 1.0005 free energy = -0.675577981385E+03 energy without entropy= -0.675577981385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.6870796E-05 (-0.7469348E-05) number of electron 560.0000046 magnetization augmentation part 35.1648955 magnetization free energy = -0.675577988256E+03 energy without entropy= -0.675577988256E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2365 2 -35.2365 3 -34.9195 4 -34.9195 5 -34.8465 6 -34.8465 7 -34.8465 8 -34.8465 9 -39.1121 10 -39.2534 11 -38.8611 12 -38.8610 13 -38.6410 14 -38.6410 15 -38.6410 16 -38.6410 17 -94.8682 18 -94.8682 19 -94.8682 20 -94.8682 21 -94.6563 22 -94.6563 23 -94.6563 24 -94.6563 25 -93.8081 26 -93.8081 27 -93.5212 28 -93.5212 29 -93.2469 30 -93.2469 31 -93.2469 32 -93.2469 33 -74.2259 34 -74.2259 35 -74.2259 36 -74.2259 37 -74.3433 38 -74.3434 39 -74.3433 40 -74.3434 41 -74.3862 42 -74.3862 43 -74.3862 44 -74.3862 45 -74.4883 46 -74.4883 47 -74.4883 48 -74.4883 49 -74.3302 50 -74.3302 51 -74.3302 52 -74.3302 53 -74.3769 54 -74.3769 55 -74.3769 56 -74.3769 57 -74.4460 58 -74.4460 59 -74.4460 60 -74.4460 61 -73.9785 62 -73.9785 63 -73.9785 64 -73.9785 65 -76.0078 66 -76.0078 67 -75.4408 68 -75.4408 69 -75.1253 70 -75.1253 71 -75.1253 72 -75.1253 73 -74.6651 74 -74.6651 75 -74.6651 76 -74.6651 77 -74.9463 78 -74.9463 79 -74.9463 80 -74.9463 81 -75.0113 82 -75.0113 83 -75.0113 84 -75.0113 85 -75.3283 86 -75.3283 87 -39.1681 88 -39.1681 89 -39.9531 90 -39.9531 91 -37.9578 92 -37.9578 93 -39.7063 94 -39.7063 95 -38.2378 96 -38.2379 97 -38.2378 98 -38.2379 99 -38.7208 100 -38.7208 101 -38.7208 102 -38.7208 103 -37.9250 104 -37.9251 105 -37.9250 106 -37.9251 107 -38.5882 108 -38.5882 109 -38.5882 110 -38.5882 111 -38.5634 112 -38.5632 113 -38.5634 114 -38.5632 115 -38.7895 116 -38.7894 117 -38.7895 118 -38.7894 119 -38.5694 120 -38.5694 121 -38.5694 122 -38.5694 123 -38.2381 124 -38.2381 125 -38.2381 126 -38.2381 127 -38.6723 128 -38.6723 129 -38.8783 130 -38.8783 E-fermi : -0.1320 XC(G=0): -8.6262 alpha+bet : -7.8574 Fermi energy: -0.1319666044 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9622 2.00000 2 -27.9622 2.00000 3 -27.6620 2.00000 4 -27.6619 2.00000 5 -27.5852 2.00000 6 -27.5851 2.00000 7 -27.5785 2.00000 8 -27.5784 2.00000 9 -23.3276 2.00000 10 -23.3174 2.00000 11 -23.2599 2.00000 12 -23.2569 2.00000 13 -23.1189 2.00000 14 -23.1121 2.00000 15 -23.0602 2.00000 16 -23.0543 2.00000 17 -20.7054 2.00000 18 -20.6945 2.00000 19 -20.3264 2.00000 20 -20.3127 2.00000 21 -19.8394 2.00000 22 -19.8349 2.00000 23 -19.7582 2.00000 24 -19.7559 2.00000 25 -19.7500 2.00000 26 -19.7300 2.00000 27 -19.7158 2.00000 28 -19.7099 2.00000 29 -19.7058 2.00000 30 -19.6858 2.00000 31 -19.6782 2.00000 32 -19.6229 2.00000 33 -19.6204 2.00000 34 -19.6041 2.00000 35 -19.4531 2.00000 36 -19.4285 2.00000 37 -19.3493 2.00000 38 -19.3179 2.00000 39 -19.1639 2.00000 40 -19.1234 2.00000 41 -19.0994 2.00000 42 -19.0899 2.00000 43 -19.0705 2.00000 44 -19.0499 2.00000 45 -19.0403 2.00000 46 -19.0271 2.00000 47 -19.0042 2.00000 48 -19.0014 2.00000 49 -18.9765 2.00000 50 -18.9725 2.00000 51 -18.9527 2.00000 52 -18.9257 2.00000 53 -18.9135 2.00000 54 -18.9020 2.00000 55 -18.8692 2.00000 56 -18.8444 2.00000 57 -18.8397 2.00000 58 -18.8358 2.00000 59 -18.7829 2.00000 60 -18.7670 2.00000 61 -18.7282 2.00000 62 -18.7145 2.00000 63 -13.4348 2.00000 64 -13.4340 2.00000 65 -13.0717 2.00000 66 -13.0714 2.00000 67 -12.9970 2.00000 68 -12.9952 2.00000 69 -12.8636 2.00000 70 -12.8636 2.00000 71 -11.4917 2.00000 72 -11.4916 2.00000 73 -11.4653 2.00000 74 -11.4626 2.00000 75 -11.4364 2.00000 76 -11.4362 2.00000 77 -11.2022 2.00000 78 -11.1987 2.00000 79 -11.1889 2.00000 80 -11.1871 2.00000 81 -11.1758 2.00000 82 -11.1684 2.00000 83 -11.1673 2.00000 84 -11.1555 2.00000 85 -11.1326 2.00000 86 -11.1316 2.00000 87 -11.1000 2.00000 88 -11.0965 2.00000 89 -11.0919 2.00000 90 -11.0910 2.00000 91 -11.0888 2.00000 92 -11.0840 2.00000 93 -11.0680 2.00000 94 -11.0679 2.00000 95 -9.4361 2.00000 96 -9.2496 2.00000 97 -9.2061 2.00000 98 -9.0372 2.00000 99 -9.0289 2.00000 100 -8.8004 2.00000 101 -8.7366 2.00000 102 -8.6315 2.00000 103 -8.6203 2.00000 104 -8.5758 2.00000 105 -8.2774 2.00000 106 -8.2514 2.00000 107 -7.8982 2.00000 108 -7.8877 2.00000 109 -7.8028 2.00000 110 -7.7135 2.00000 111 -7.6418 2.00000 112 -7.6386 2.00000 113 -7.6073 2.00000 114 -7.5472 2.00000 115 -7.5149 2.00000 116 -7.5005 2.00000 117 -7.4900 2.00000 118 -7.4872 2.00000 119 -7.4784 2.00000 120 -7.4040 2.00000 121 -7.3517 2.00000 122 -7.3258 2.00000 123 -7.3110 2.00000 124 -7.2576 2.00000 125 -7.0002 2.00000 126 -6.9265 2.00000 127 -6.8637 2.00000 128 -6.8613 2.00000 129 -6.7140 2.00000 130 -6.6870 2.00000 131 -6.5939 2.00000 132 -6.5787 2.00000 133 -6.5387 2.00000 134 -6.5357 2.00000 135 -6.5204 2.00000 136 -6.3977 2.00000 137 -6.3347 2.00000 138 -6.3166 2.00000 139 -6.2340 2.00000 140 -6.1945 2.00000 141 -6.1715 2.00000 142 -6.1503 2.00000 143 -6.1018 2.00000 144 -6.0944 2.00000 145 -5.9359 2.00000 146 -5.9184 2.00000 147 -5.7484 2.00000 148 -5.6860 2.00000 149 -5.6378 2.00000 150 -5.6277 2.00000 151 -5.4039 2.00000 152 -5.3478 2.00000 153 -5.3149 2.00000 154 -5.3055 2.00000 155 -4.9868 2.00000 156 -4.9200 2.00000 157 -4.9024 2.00000 158 -4.7167 2.00000 159 -4.6695 2.00000 160 -4.5781 2.00000 161 -4.5634 2.00000 162 -4.4660 2.00000 163 -4.4507 2.00000 164 -4.3725 2.00000 165 -4.2236 2.00000 166 -4.2235 2.00000 167 -4.1307 2.00000 168 -4.0092 2.00000 169 -3.9175 2.00000 170 -3.7937 2.00000 171 -3.6228 2.00000 172 -3.6099 2.00000 173 -3.4902 2.00000 174 -3.4833 2.00000 175 -3.4758 2.00000 176 -3.4350 2.00000 177 -3.4148 2.00000 178 -3.3557 2.00000 179 -3.3225 2.00000 180 -3.2877 2.00000 181 -3.2675 2.00000 182 -3.2356 2.00000 183 -3.2063 2.00000 184 -3.1941 2.00000 185 -3.1759 2.00000 186 -3.1513 2.00000 187 -3.1188 2.00000 188 -3.0739 2.00000 189 -3.0733 2.00000 190 -3.0156 2.00000 191 -2.9514 2.00000 192 -2.9502 2.00000 193 -2.9499 2.00000 194 -2.9499 2.00000 195 -2.8815 2.00000 196 -2.8426 2.00000 197 -2.8369 2.00000 198 -2.8212 2.00000 199 -2.7968 2.00000 200 -2.7557 2.00000 201 -2.7258 2.00000 202 -2.6187 2.00000 203 -2.5998 2.00000 204 -2.5847 2.00000 205 -2.5437 2.00000 206 -2.5391 2.00000 207 -2.5177 2.00000 208 -2.4540 2.00000 209 -2.4440 2.00000 210 -2.4025 2.00000 211 -2.3710 2.00000 212 -2.3423 2.00000 213 -2.3265 2.00000 214 -2.3005 2.00000 215 -2.2739 2.00000 216 -2.2726 2.00000 217 -2.2566 2.00000 218 -2.1555 2.00000 219 -2.1170 2.00000 220 -2.1037 2.00000 221 -2.0753 2.00000 222 -2.0715 2.00000 223 -2.0528 2.00000 224 -1.8809 2.00000 225 -1.8194 2.00000 226 -1.8170 2.00000 227 -1.8069 2.00000 228 -1.7543 2.00000 229 -1.7013 2.00000 230 -1.6639 2.00000 231 -1.6173 2.00000 232 -1.6141 2.00000 233 -1.5900 2.00000 234 -1.5406 2.00000 235 -1.5243 2.00000 236 -1.4436 2.00000 237 -1.4299 2.00000 238 -1.4154 2.00000 239 -1.4128 2.00000 240 -1.3850 2.00000 241 -1.3752 2.00000 242 -1.3486 2.00000 243 -1.2966 2.00000 244 -1.2749 2.00000 245 -1.2165 2.00000 246 -1.1613 2.00000 247 -1.1516 2.00000 248 -1.1434 2.00000 249 -1.0706 2.00000 250 -1.0625 2.00000 251 -1.0328 2.00000 252 -1.0108 2.00000 253 -1.0105 2.00000 254 -0.9695 2.00000 255 -0.9582 2.00000 256 -0.9348 2.00000 257 -0.9036 2.00000 258 -0.8942 2.00000 259 -0.8911 2.00000 260 -0.8662 2.00000 261 -0.8538 2.00000 262 -0.8490 2.00000 263 -0.8218 2.00000 264 -0.8047 2.00000 265 -0.7765 2.00000 266 -0.7382 2.00000 267 -0.7311 2.00000 268 -0.7011 2.00000 269 -0.6999 2.00000 270 -0.6849 2.00000 271 -0.6840 2.00000 272 -0.6595 2.00000 273 -0.6422 2.00000 274 -0.6340 2.00000 275 -0.5389 2.00000 276 -0.5388 2.00000 277 -0.5348 2.00000 278 -0.5189 2.00000 279 -0.4909 2.00000 280 -0.4471 2.00000 281 4.4574 0.00000 282 5.2802 0.00000 283 5.7464 0.00000 284 6.0817 0.00000 285 6.1431 0.00000 286 6.4827 0.00000 287 6.5046 0.00000 288 6.5545 0.00000 289 6.5750 0.00000 290 6.6085 0.00000 291 7.0203 0.00000 292 7.0214 0.00000 293 7.0709 0.00000 294 7.1817 0.00000 295 7.2265 0.00000 296 7.3169 0.00000 297 7.4131 0.00000 298 7.4169 0.00000 299 7.5449 0.00000 300 7.5501 0.00000 301 7.6383 0.00000 302 7.6760 0.00000 303 7.6984 0.00000 304 7.7724 0.00000 305 7.7814 0.00000 306 7.8203 0.00000 307 7.9061 0.00000 308 7.9172 0.00000 309 7.9431 0.00000 310 7.9530 0.00000 311 8.0195 0.00000 312 8.0637 0.00000 313 8.0712 0.00000 314 8.0927 0.00000 315 8.1674 0.00000 316 8.2038 0.00000 317 8.2137 0.00000 318 8.2553 0.00000 319 8.2686 0.00000 320 8.2791 0.00000 321 8.3054 0.00000 322 8.3130 0.00000 323 8.3916 0.00000 324 8.4164 0.00000 325 8.4446 0.00000 326 8.4650 0.00000 327 8.4954 0.00000 328 8.5280 0.00000 329 8.5727 0.00000 330 8.6201 0.00000 331 8.6213 0.00000 332 8.6507 0.00000 333 8.7455 0.00000 334 8.7564 0.00000 335 8.7840 0.00000 336 8.8539 0.00000 337 8.8874 0.00000 338 8.9147 0.00000 339 8.9225 0.00000 340 8.9321 0.00000 341 8.9447 0.00000 342 8.9976 0.00000 343 9.0021 0.00000 344 9.0322 0.00000 345 9.0823 0.00000 346 9.1267 0.00000 347 9.1352 0.00000 348 9.1792 0.00000 349 9.1951 0.00000 350 9.2296 0.00000 351 9.2437 0.00000 352 9.3194 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9622 2.00000 2 -27.9622 2.00000 3 -27.6620 2.00000 4 -27.6620 2.00000 5 -27.5852 2.00000 6 -27.5852 2.00000 7 -27.5784 2.00000 8 -27.5784 2.00000 9 -23.3267 2.00000 10 -23.3184 2.00000 11 -23.2609 2.00000 12 -23.2559 2.00000 13 -23.1195 2.00000 14 -23.1115 2.00000 15 -23.0595 2.00000 16 -23.0550 2.00000 17 -20.7054 2.00000 18 -20.6945 2.00000 19 -20.3264 2.00000 20 -20.3128 2.00000 21 -19.8373 2.00000 22 -19.8368 2.00000 23 -19.7596 2.00000 24 -19.7569 2.00000 25 -19.7435 2.00000 26 -19.7319 2.00000 27 -19.7217 2.00000 28 -19.7180 2.00000 29 -19.6986 2.00000 30 -19.6785 2.00000 31 -19.6696 2.00000 32 -19.6478 2.00000 33 -19.6106 2.00000 34 -19.6010 2.00000 35 -19.4532 2.00000 36 -19.4275 2.00000 37 -19.3486 2.00000 38 -19.3191 2.00000 39 -19.1639 2.00000 40 -19.1273 2.00000 41 -19.1014 2.00000 42 -19.0868 2.00000 43 -19.0639 2.00000 44 -19.0507 2.00000 45 -19.0442 2.00000 46 -19.0278 2.00000 47 -19.0009 2.00000 48 -18.9994 2.00000 49 -18.9817 2.00000 50 -18.9682 2.00000 51 -18.9568 2.00000 52 -18.9251 2.00000 53 -18.9148 2.00000 54 -18.9012 2.00000 55 -18.8683 2.00000 56 -18.8450 2.00000 57 -18.8383 2.00000 58 -18.8365 2.00000 59 -18.7823 2.00000 60 -18.7676 2.00000 61 -18.7290 2.00000 62 -18.7140 2.00000 63 -13.4346 2.00000 64 -13.4342 2.00000 65 -13.0719 2.00000 66 -13.0712 2.00000 67 -12.9966 2.00000 68 -12.9956 2.00000 69 -12.8641 2.00000 70 -12.8629 2.00000 71 -11.4921 2.00000 72 -11.4914 2.00000 73 -11.4645 2.00000 74 -11.4634 2.00000 75 -11.4364 2.00000 76 -11.4362 2.00000 77 -11.2004 2.00000 78 -11.2003 2.00000 79 -11.1895 2.00000 80 -11.1894 2.00000 81 -11.1719 2.00000 82 -11.1707 2.00000 83 -11.1622 2.00000 84 -11.1610 2.00000 85 -11.1317 2.00000 86 -11.1317 2.00000 87 -11.0986 2.00000 88 -11.0984 2.00000 89 -11.0914 2.00000 90 -11.0910 2.00000 91 -11.0869 2.00000 92 -11.0866 2.00000 93 -11.0679 2.00000 94 -11.0678 2.00000 95 -9.4111 2.00000 96 -9.3076 2.00000 97 -9.1752 2.00000 98 -9.0900 2.00000 99 -8.9247 2.00000 100 -8.8318 2.00000 101 -8.7449 2.00000 102 -8.6529 2.00000 103 -8.6203 2.00000 104 -8.5702 2.00000 105 -8.2760 2.00000 106 -8.2492 2.00000 107 -7.8964 2.00000 108 -7.8904 2.00000 109 -7.7969 2.00000 110 -7.7216 2.00000 111 -7.6401 2.00000 112 -7.6206 2.00000 113 -7.6057 2.00000 114 -7.5530 2.00000 115 -7.5181 2.00000 116 -7.5040 2.00000 117 -7.4875 2.00000 118 -7.4719 2.00000 119 -7.4450 2.00000 120 -7.4236 2.00000 121 -7.3788 2.00000 122 -7.3470 2.00000 123 -7.2942 2.00000 124 -7.2604 2.00000 125 -6.9729 2.00000 126 -6.9502 2.00000 127 -6.8963 2.00000 128 -6.8933 2.00000 129 -6.6583 2.00000 130 -6.6580 2.00000 131 -6.6124 2.00000 132 -6.6084 2.00000 133 -6.5256 2.00000 134 -6.5252 2.00000 135 -6.4722 2.00000 136 -6.3932 2.00000 137 -6.3801 2.00000 138 -6.3375 2.00000 139 -6.2273 2.00000 140 -6.1869 2.00000 141 -6.1795 2.00000 142 -6.1507 2.00000 143 -6.0966 2.00000 144 -6.0956 2.00000 145 -5.9480 2.00000 146 -5.9060 2.00000 147 -5.7354 2.00000 148 -5.6992 2.00000 149 -5.6352 2.00000 150 -5.6230 2.00000 151 -5.4059 2.00000 152 -5.3319 2.00000 153 -5.3200 2.00000 154 -5.3196 2.00000 155 -4.9566 2.00000 156 -4.9530 2.00000 157 -4.8395 2.00000 158 -4.7774 2.00000 159 -4.6821 2.00000 160 -4.5722 2.00000 161 -4.5207 2.00000 162 -4.5029 2.00000 163 -4.4613 2.00000 164 -4.3400 2.00000 165 -4.2432 2.00000 166 -4.2258 2.00000 167 -4.1224 2.00000 168 -4.0195 2.00000 169 -3.9311 2.00000 170 -3.8035 2.00000 171 -3.5989 2.00000 172 -3.5752 2.00000 173 -3.5155 2.00000 174 -3.5051 2.00000 175 -3.4661 2.00000 176 -3.4327 2.00000 177 -3.4008 2.00000 178 -3.3794 2.00000 179 -3.3454 2.00000 180 -3.3231 2.00000 181 -3.2263 2.00000 182 -3.2230 2.00000 183 -3.1815 2.00000 184 -3.1787 2.00000 185 -3.1565 2.00000 186 -3.1387 2.00000 187 -3.1173 2.00000 188 -3.1160 2.00000 189 -3.0651 2.00000 190 -3.0627 2.00000 191 -2.9653 2.00000 192 -2.9468 2.00000 193 -2.9386 2.00000 194 -2.9115 2.00000 195 -2.8882 2.00000 196 -2.8719 2.00000 197 -2.8557 2.00000 198 -2.8292 2.00000 199 -2.7986 2.00000 200 -2.7489 2.00000 201 -2.6756 2.00000 202 -2.6733 2.00000 203 -2.5865 2.00000 204 -2.5728 2.00000 205 -2.5420 2.00000 206 -2.5293 2.00000 207 -2.4819 2.00000 208 -2.4693 2.00000 209 -2.4117 2.00000 210 -2.3798 2.00000 211 -2.3697 2.00000 212 -2.3446 2.00000 213 -2.3200 2.00000 214 -2.3198 2.00000 215 -2.2923 2.00000 216 -2.2775 2.00000 217 -2.2145 2.00000 218 -2.2060 2.00000 219 -2.1174 2.00000 220 -2.0933 2.00000 221 -2.0887 2.00000 222 -2.0745 2.00000 223 -2.0262 2.00000 224 -1.9068 2.00000 225 -1.8402 2.00000 226 -1.8147 2.00000 227 -1.7814 2.00000 228 -1.7756 2.00000 229 -1.6770 2.00000 230 -1.6759 2.00000 231 -1.6215 2.00000 232 -1.6096 2.00000 233 -1.5767 2.00000 234 -1.5570 2.00000 235 -1.5080 2.00000 236 -1.4680 2.00000 237 -1.4282 2.00000 238 -1.4159 2.00000 239 -1.4150 2.00000 240 -1.3809 2.00000 241 -1.3692 2.00000 242 -1.3467 2.00000 243 -1.3001 2.00000 244 -1.2830 2.00000 245 -1.2376 2.00000 246 -1.1712 2.00000 247 -1.1323 2.00000 248 -1.1237 2.00000 249 -1.0548 2.00000 250 -1.0503 2.00000 251 -1.0376 2.00000 252 -1.0352 2.00000 253 -0.9928 2.00000 254 -0.9887 2.00000 255 -0.9495 2.00000 256 -0.9487 2.00000 257 -0.9152 2.00000 258 -0.8991 2.00000 259 -0.8960 2.00000 260 -0.8693 2.00000 261 -0.8523 2.00000 262 -0.8177 2.00000 263 -0.8108 2.00000 264 -0.7987 2.00000 265 -0.7599 2.00000 266 -0.7404 2.00000 267 -0.7327 2.00000 268 -0.7172 2.00000 269 -0.7014 2.00000 270 -0.6989 2.00000 271 -0.6771 2.00000 272 -0.6603 2.00000 273 -0.6398 2.00000 274 -0.6379 2.00000 275 -0.5893 2.00000 276 -0.5326 2.00000 277 -0.5235 2.00000 278 -0.5049 2.00000 279 -0.4774 2.00000 280 -0.4586 2.00000 281 4.7860 0.00000 282 4.8720 0.00000 283 5.8228 0.00000 284 5.9528 0.00000 285 6.1178 0.00000 286 6.3200 0.00000 287 6.4837 0.00000 288 6.5751 0.00000 289 6.7130 0.00000 290 6.8989 0.00000 291 6.9135 0.00000 292 7.0134 0.00000 293 7.1846 0.00000 294 7.1928 0.00000 295 7.2884 0.00000 296 7.3033 0.00000 297 7.3847 0.00000 298 7.4720 0.00000 299 7.5096 0.00000 300 7.5850 0.00000 301 7.6257 0.00000 302 7.6585 0.00000 303 7.6954 0.00000 304 7.7261 0.00000 305 7.7977 0.00000 306 7.7991 0.00000 307 7.8571 0.00000 308 7.9113 0.00000 309 7.9237 0.00000 310 7.9491 0.00000 311 7.9871 0.00000 312 8.0250 0.00000 313 8.0625 0.00000 314 8.1191 0.00000 315 8.1547 0.00000 316 8.1634 0.00000 317 8.1836 0.00000 318 8.2485 0.00000 319 8.2700 0.00000 320 8.2801 0.00000 321 8.3111 0.00000 322 8.3256 0.00000 323 8.4097 0.00000 324 8.4244 0.00000 325 8.4578 0.00000 326 8.5162 0.00000 327 8.5417 0.00000 328 8.5747 0.00000 329 8.5866 0.00000 330 8.6467 0.00000 331 8.6544 0.00000 332 8.6817 0.00000 333 8.7476 0.00000 334 8.7583 0.00000 335 8.7903 0.00000 336 8.7953 0.00000 337 8.8606 0.00000 338 8.8758 0.00000 339 8.8894 0.00000 340 8.8977 0.00000 341 8.9303 0.00000 342 8.9441 0.00000 343 8.9909 0.00000 344 9.0639 0.00000 345 9.0802 0.00000 346 9.0920 0.00000 347 9.1624 0.00000 348 9.1799 0.00000 349 9.2054 0.00000 350 9.2404 0.00000 351 9.2842 0.00000 352 9.3239 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9622 2.00000 2 -27.9622 2.00000 3 -27.6620 2.00000 4 -27.6619 2.00000 5 -27.5852 2.00000 6 -27.5851 2.00000 7 -27.5785 2.00000 8 -27.5784 2.00000 9 -23.3257 2.00000 10 -23.3193 2.00000 11 -23.2620 2.00000 12 -23.2549 2.00000 13 -23.1201 2.00000 14 -23.1109 2.00000 15 -23.0589 2.00000 16 -23.0557 2.00000 17 -20.7054 2.00000 18 -20.6946 2.00000 19 -20.3264 2.00000 20 -20.3128 2.00000 21 -19.8372 2.00000 22 -19.8368 2.00000 23 -19.7595 2.00000 24 -19.7550 2.00000 25 -19.7356 2.00000 26 -19.7345 2.00000 27 -19.7340 2.00000 28 -19.7205 2.00000 29 -19.6964 2.00000 30 -19.6689 2.00000 31 -19.6642 2.00000 32 -19.6575 2.00000 33 -19.6179 2.00000 34 -19.5940 2.00000 35 -19.4534 2.00000 36 -19.4278 2.00000 37 -19.3482 2.00000 38 -19.3196 2.00000 39 -19.1637 2.00000 40 -19.1309 2.00000 41 -19.1041 2.00000 42 -19.0812 2.00000 43 -19.0606 2.00000 44 -19.0516 2.00000 45 -19.0461 2.00000 46 -19.0268 2.00000 47 -19.0088 2.00000 48 -18.9880 2.00000 49 -18.9805 2.00000 50 -18.9698 2.00000 51 -18.9619 2.00000 52 -18.9259 2.00000 53 -18.9157 2.00000 54 -18.9003 2.00000 55 -18.8658 2.00000 56 -18.8458 2.00000 57 -18.8377 2.00000 58 -18.8376 2.00000 59 -18.7814 2.00000 60 -18.7683 2.00000 61 -18.7298 2.00000 62 -18.7135 2.00000 63 -13.4352 2.00000 64 -13.4337 2.00000 65 -13.0723 2.00000 66 -13.0707 2.00000 67 -12.9962 2.00000 68 -12.9958 2.00000 69 -12.8646 2.00000 70 -12.8623 2.00000 71 -11.4925 2.00000 72 -11.4913 2.00000 73 -11.4642 2.00000 74 -11.4637 2.00000 75 -11.4363 2.00000 76 -11.4362 2.00000 77 -11.2019 2.00000 78 -11.1986 2.00000 79 -11.1884 2.00000 80 -11.1875 2.00000 81 -11.1774 2.00000 82 -11.1682 2.00000 83 -11.1668 2.00000 84 -11.1565 2.00000 85 -11.1325 2.00000 86 -11.1322 2.00000 87 -11.1001 2.00000 88 -11.0962 2.00000 89 -11.0935 2.00000 90 -11.0899 2.00000 91 -11.0897 2.00000 92 -11.0830 2.00000 93 -11.0682 2.00000 94 -11.0678 2.00000 95 -9.4382 2.00000 96 -9.2380 2.00000 97 -9.1855 2.00000 98 -9.0578 2.00000 99 -8.9994 2.00000 100 -8.8426 2.00000 101 -8.7892 2.00000 102 -8.6203 2.00000 103 -8.5882 2.00000 104 -8.5609 2.00000 105 -8.2765 2.00000 106 -8.2511 2.00000 107 -7.8959 2.00000 108 -7.8914 2.00000 109 -7.7993 2.00000 110 -7.7295 2.00000 111 -7.6196 2.00000 112 -7.5961 2.00000 113 -7.5796 2.00000 114 -7.5775 2.00000 115 -7.5460 2.00000 116 -7.5075 2.00000 117 -7.4856 2.00000 118 -7.4784 2.00000 119 -7.4328 2.00000 120 -7.4208 2.00000 121 -7.4020 2.00000 122 -7.3575 2.00000 123 -7.3133 2.00000 124 -7.2522 2.00000 125 -6.9802 2.00000 126 -6.9013 2.00000 127 -6.8907 2.00000 128 -6.8720 2.00000 129 -6.7477 2.00000 130 -6.6980 2.00000 131 -6.5676 2.00000 132 -6.5640 2.00000 133 -6.5480 2.00000 134 -6.4855 2.00000 135 -6.4584 2.00000 136 -6.4087 2.00000 137 -6.4003 2.00000 138 -6.3436 2.00000 139 -6.2330 2.00000 140 -6.1824 2.00000 141 -6.1780 2.00000 142 -6.1426 2.00000 143 -6.1053 2.00000 144 -6.0894 2.00000 145 -5.9627 2.00000 146 -5.8896 2.00000 147 -5.7229 2.00000 148 -5.7122 2.00000 149 -5.6342 2.00000 150 -5.6184 2.00000 151 -5.4054 2.00000 152 -5.3754 2.00000 153 -5.3276 2.00000 154 -5.2681 2.00000 155 -4.9726 2.00000 156 -4.9373 2.00000 157 -4.8087 2.00000 158 -4.7641 2.00000 159 -4.7405 2.00000 160 -4.5775 2.00000 161 -4.5326 2.00000 162 -4.4899 2.00000 163 -4.4505 2.00000 164 -4.3306 2.00000 165 -4.2509 2.00000 166 -4.2340 2.00000 167 -4.1303 2.00000 168 -4.0119 2.00000 169 -3.9378 2.00000 170 -3.7849 2.00000 171 -3.6133 2.00000 172 -3.6129 2.00000 173 -3.5413 2.00000 174 -3.4689 2.00000 175 -3.4460 2.00000 176 -3.4440 2.00000 177 -3.4029 2.00000 178 -3.3937 2.00000 179 -3.3469 2.00000 180 -3.3215 2.00000 181 -3.2194 2.00000 182 -3.2179 2.00000 183 -3.1954 2.00000 184 -3.1882 2.00000 185 -3.1576 2.00000 186 -3.1232 2.00000 187 -3.1114 2.00000 188 -3.0740 2.00000 189 -3.0720 2.00000 190 -3.0523 2.00000 191 -2.9534 2.00000 192 -2.9502 2.00000 193 -2.9468 2.00000 194 -2.8875 2.00000 195 -2.8856 2.00000 196 -2.8827 2.00000 197 -2.8545 2.00000 198 -2.8458 2.00000 199 -2.7716 2.00000 200 -2.7498 2.00000 201 -2.6801 2.00000 202 -2.5983 2.00000 203 -2.5886 2.00000 204 -2.5822 2.00000 205 -2.5633 2.00000 206 -2.5437 2.00000 207 -2.5385 2.00000 208 -2.4414 2.00000 209 -2.4017 2.00000 210 -2.3946 2.00000 211 -2.3859 2.00000 212 -2.3625 2.00000 213 -2.3310 2.00000 214 -2.3097 2.00000 215 -2.2852 2.00000 216 -2.2514 2.00000 217 -2.2438 2.00000 218 -2.1835 2.00000 219 -2.1262 2.00000 220 -2.1135 2.00000 221 -2.0717 2.00000 222 -2.0617 2.00000 223 -2.0481 2.00000 224 -1.8885 2.00000 225 -1.8593 2.00000 226 -1.8315 2.00000 227 -1.7830 2.00000 228 -1.7501 2.00000 229 -1.6901 2.00000 230 -1.6584 2.00000 231 -1.6205 2.00000 232 -1.6106 2.00000 233 -1.5805 2.00000 234 -1.5297 2.00000 235 -1.5277 2.00000 236 -1.4517 2.00000 237 -1.4487 2.00000 238 -1.4196 2.00000 239 -1.4069 2.00000 240 -1.3829 2.00000 241 -1.3754 2.00000 242 -1.3433 2.00000 243 -1.3284 2.00000 244 -1.2905 2.00000 245 -1.2540 2.00000 246 -1.1683 2.00000 247 -1.1160 2.00000 248 -1.0894 2.00000 249 -1.0586 2.00000 250 -1.0478 2.00000 251 -1.0396 2.00000 252 -1.0301 2.00000 253 -1.0175 2.00000 254 -1.0151 2.00000 255 -0.9477 2.00000 256 -0.9176 2.00000 257 -0.9049 2.00000 258 -0.9015 2.00000 259 -0.8627 2.00000 260 -0.8553 2.00000 261 -0.8484 2.00000 262 -0.8259 2.00000 263 -0.8154 2.00000 264 -0.7994 2.00000 265 -0.7675 2.00000 266 -0.7459 2.00000 267 -0.7396 2.00000 268 -0.7379 2.00000 269 -0.7344 2.00000 270 -0.6876 2.00000 271 -0.6750 2.00000 272 -0.6443 2.00000 273 -0.6436 2.00000 274 -0.6339 2.00000 275 -0.5716 2.00000 276 -0.5623 2.00000 277 -0.5323 2.00000 278 -0.5084 2.00000 279 -0.4774 2.00000 280 -0.4355 2.00000 281 4.9051 0.00000 282 5.0498 0.00000 283 5.2599 0.00000 284 6.0833 0.00000 285 6.1060 0.00000 286 6.4300 0.00000 287 6.4991 0.00000 288 6.5086 0.00000 289 6.6971 0.00000 290 6.7746 0.00000 291 7.0739 0.00000 292 7.0962 0.00000 293 7.1752 0.00000 294 7.1873 0.00000 295 7.3011 0.00000 296 7.4004 0.00000 297 7.4561 0.00000 298 7.4667 0.00000 299 7.4791 0.00000 300 7.6001 0.00000 301 7.6129 0.00000 302 7.6275 0.00000 303 7.7358 0.00000 304 7.7833 0.00000 305 7.7891 0.00000 306 7.8101 0.00000 307 7.8416 0.00000 308 7.8797 0.00000 309 7.9007 0.00000 310 7.9467 0.00000 311 7.9601 0.00000 312 8.0170 0.00000 313 8.0888 0.00000 314 8.1009 0.00000 315 8.1229 0.00000 316 8.1681 0.00000 317 8.2197 0.00000 318 8.2440 0.00000 319 8.2882 0.00000 320 8.2886 0.00000 321 8.3117 0.00000 322 8.3751 0.00000 323 8.3935 0.00000 324 8.4354 0.00000 325 8.4506 0.00000 326 8.4975 0.00000 327 8.5114 0.00000 328 8.5590 0.00000 329 8.5875 0.00000 330 8.5901 0.00000 331 8.6058 0.00000 332 8.6621 0.00000 333 8.7398 0.00000 334 8.7529 0.00000 335 8.7542 0.00000 336 8.8108 0.00000 337 8.8211 0.00000 338 8.8556 0.00000 339 8.8837 0.00000 340 8.9702 0.00000 341 8.9718 0.00000 342 8.9800 0.00000 343 8.9999 0.00000 344 9.0131 0.00000 345 9.0171 0.00000 346 9.0717 0.00000 347 9.1177 0.00000 348 9.2056 0.00000 349 9.2219 0.00000 350 9.2446 0.00000 351 9.2576 0.00000 352 9.3007 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9622 2.00000 2 -27.9622 2.00000 3 -27.6620 2.00000 4 -27.6619 2.00000 5 -27.5852 2.00000 6 -27.5851 2.00000 7 -27.5785 2.00000 8 -27.5784 2.00000 9 -23.3272 2.00000 10 -23.3169 2.00000 11 -23.2596 2.00000 12 -23.2566 2.00000 13 -23.1193 2.00000 14 -23.1125 2.00000 15 -23.0603 2.00000 16 -23.0545 2.00000 17 -20.7012 2.00000 18 -20.6987 2.00000 19 -20.3209 2.00000 20 -20.3183 2.00000 21 -19.8419 2.00000 22 -19.8345 2.00000 23 -19.7719 2.00000 24 -19.7584 2.00000 25 -19.7559 2.00000 26 -19.7307 2.00000 27 -19.7193 2.00000 28 -19.6948 2.00000 29 -19.6899 2.00000 30 -19.6843 2.00000 31 -19.6762 2.00000 32 -19.6205 2.00000 33 -19.6161 2.00000 34 -19.6100 2.00000 35 -19.4816 2.00000 36 -19.3952 2.00000 37 -19.3614 2.00000 38 -19.3030 2.00000 39 -19.1589 2.00000 40 -19.1226 2.00000 41 -19.1001 2.00000 42 -19.0927 2.00000 43 -19.0661 2.00000 44 -19.0564 2.00000 45 -19.0399 2.00000 46 -19.0306 2.00000 47 -18.9986 2.00000 48 -18.9980 2.00000 49 -18.9939 2.00000 50 -18.9664 2.00000 51 -18.9577 2.00000 52 -18.9262 2.00000 53 -18.9120 2.00000 54 -18.9035 2.00000 55 -18.8692 2.00000 56 -18.8486 2.00000 57 -18.8374 2.00000 58 -18.8374 2.00000 59 -18.7819 2.00000 60 -18.7663 2.00000 61 -18.7278 2.00000 62 -18.7140 2.00000 63 -13.4396 2.00000 64 -13.4395 2.00000 65 -13.0636 2.00000 66 -13.0621 2.00000 67 -12.9976 2.00000 68 -12.9959 2.00000 69 -12.8643 2.00000 70 -12.8625 2.00000 71 -11.4934 2.00000 72 -11.4922 2.00000 73 -11.4649 2.00000 74 -11.4635 2.00000 75 -11.4401 2.00000 76 -11.4396 2.00000 77 -11.2015 2.00000 78 -11.1972 2.00000 79 -11.1886 2.00000 80 -11.1877 2.00000 81 -11.1755 2.00000 82 -11.1681 2.00000 83 -11.1677 2.00000 84 -11.1563 2.00000 85 -11.1324 2.00000 86 -11.1316 2.00000 87 -11.1004 2.00000 88 -11.0967 2.00000 89 -11.0938 2.00000 90 -11.0911 2.00000 91 -11.0874 2.00000 92 -11.0838 2.00000 93 -11.0677 2.00000 94 -11.0670 2.00000 95 -9.3498 2.00000 96 -9.1592 2.00000 97 -9.1425 2.00000 98 -9.0998 2.00000 99 -8.9455 2.00000 100 -8.9048 2.00000 101 -8.8889 2.00000 102 -8.7424 2.00000 103 -8.6140 2.00000 104 -8.5948 2.00000 105 -8.2700 2.00000 106 -8.2651 2.00000 107 -7.8940 2.00000 108 -7.8895 2.00000 109 -7.7796 2.00000 110 -7.7438 2.00000 111 -7.6407 2.00000 112 -7.6044 2.00000 113 -7.5965 2.00000 114 -7.5303 2.00000 115 -7.5228 2.00000 116 -7.5007 2.00000 117 -7.4945 2.00000 118 -7.4625 2.00000 119 -7.4384 2.00000 120 -7.4139 2.00000 121 -7.3505 2.00000 122 -7.3360 2.00000 123 -7.3306 2.00000 124 -7.2474 2.00000 125 -7.0178 2.00000 126 -6.9528 2.00000 127 -6.8393 2.00000 128 -6.7871 2.00000 129 -6.6910 2.00000 130 -6.6906 2.00000 131 -6.6035 2.00000 132 -6.5825 2.00000 133 -6.5264 2.00000 134 -6.4612 2.00000 135 -6.4486 2.00000 136 -6.3915 2.00000 137 -6.3165 2.00000 138 -6.2941 2.00000 139 -6.2901 2.00000 140 -6.2639 2.00000 141 -6.2594 2.00000 142 -6.1495 2.00000 143 -6.1191 2.00000 144 -6.1186 2.00000 145 -5.9237 2.00000 146 -5.9178 2.00000 147 -5.7522 2.00000 148 -5.6757 2.00000 149 -5.6591 2.00000 150 -5.6195 2.00000 151 -5.4181 2.00000 152 -5.3171 2.00000 153 -5.2803 2.00000 154 -5.2767 2.00000 155 -5.0142 2.00000 156 -4.9482 2.00000 157 -4.8568 2.00000 158 -4.7344 2.00000 159 -4.6827 2.00000 160 -4.6250 2.00000 161 -4.5336 2.00000 162 -4.4541 2.00000 163 -4.4525 2.00000 164 -4.3370 2.00000 165 -4.2649 2.00000 166 -4.2203 2.00000 167 -4.1363 2.00000 168 -3.9827 2.00000 169 -3.9103 2.00000 170 -3.8525 2.00000 171 -3.6308 2.00000 172 -3.5641 2.00000 173 -3.5524 2.00000 174 -3.4945 2.00000 175 -3.4534 2.00000 176 -3.4163 2.00000 177 -3.4020 2.00000 178 -3.3656 2.00000 179 -3.3361 2.00000 180 -3.3339 2.00000 181 -3.2096 2.00000 182 -3.1854 2.00000 183 -3.1763 2.00000 184 -3.1426 2.00000 185 -3.1266 2.00000 186 -3.1037 2.00000 187 -3.0813 2.00000 188 -3.0721 2.00000 189 -3.0565 2.00000 190 -3.0539 2.00000 191 -3.0318 2.00000 192 -2.9798 2.00000 193 -2.9768 2.00000 194 -2.9513 2.00000 195 -2.8707 2.00000 196 -2.8322 2.00000 197 -2.8154 2.00000 198 -2.8051 2.00000 199 -2.7935 2.00000 200 -2.7242 2.00000 201 -2.7024 2.00000 202 -2.6868 2.00000 203 -2.6222 2.00000 204 -2.6220 2.00000 205 -2.6007 2.00000 206 -2.5558 2.00000 207 -2.5321 2.00000 208 -2.5148 2.00000 209 -2.4463 2.00000 210 -2.4180 2.00000 211 -2.4006 2.00000 212 -2.3707 2.00000 213 -2.2796 2.00000 214 -2.2628 2.00000 215 -2.2548 2.00000 216 -2.2435 2.00000 217 -2.2141 2.00000 218 -2.1633 2.00000 219 -2.1138 2.00000 220 -2.0734 2.00000 221 -2.0270 2.00000 222 -2.0238 2.00000 223 -1.9029 2.00000 224 -1.8365 2.00000 225 -1.8353 2.00000 226 -1.8170 2.00000 227 -1.8147 2.00000 228 -1.7891 2.00000 229 -1.7004 2.00000 230 -1.6938 2.00000 231 -1.6023 2.00000 232 -1.6004 2.00000 233 -1.5870 2.00000 234 -1.5814 2.00000 235 -1.5630 2.00000 236 -1.5187 2.00000 237 -1.5052 2.00000 238 -1.4994 2.00000 239 -1.3927 2.00000 240 -1.3837 2.00000 241 -1.3740 2.00000 242 -1.3489 2.00000 243 -1.2731 2.00000 244 -1.2665 2.00000 245 -1.1765 2.00000 246 -1.1689 2.00000 247 -1.1396 2.00000 248 -1.1147 2.00000 249 -1.1059 2.00000 250 -1.0328 2.00000 251 -1.0244 2.00000 252 -1.0231 2.00000 253 -1.0022 2.00000 254 -0.9767 2.00000 255 -0.9749 2.00000 256 -0.9633 2.00000 257 -0.9266 2.00000 258 -0.9024 2.00000 259 -0.9003 2.00000 260 -0.8861 2.00000 261 -0.8552 2.00000 262 -0.8063 2.00000 263 -0.8033 2.00000 264 -0.7960 2.00000 265 -0.7855 2.00000 266 -0.7704 2.00000 267 -0.7499 2.00000 268 -0.7392 2.00000 269 -0.7201 2.00000 270 -0.7097 2.00000 271 -0.7071 2.00000 272 -0.6648 2.00000 273 -0.6557 2.00000 274 -0.6007 2.00000 275 -0.5447 2.00000 276 -0.5346 2.00000 277 -0.5290 2.00000 278 -0.5194 2.00000 279 -0.4771 2.00000 280 -0.4437 2.00000 281 4.9910 0.00000 282 5.0577 0.00000 283 5.7895 0.00000 284 5.9504 0.00000 285 6.0957 0.00000 286 6.1175 0.00000 287 6.5211 0.00000 288 6.6488 0.00000 289 6.6713 0.00000 290 6.9236 0.00000 291 6.9332 0.00000 292 7.0004 0.00000 293 7.0558 0.00000 294 7.0811 0.00000 295 7.2971 0.00000 296 7.3131 0.00000 297 7.3233 0.00000 298 7.4503 0.00000 299 7.4535 0.00000 300 7.5378 0.00000 301 7.5482 0.00000 302 7.6075 0.00000 303 7.6799 0.00000 304 7.7194 0.00000 305 7.7569 0.00000 306 7.7808 0.00000 307 7.8307 0.00000 308 7.8845 0.00000 309 7.9442 0.00000 310 8.0082 0.00000 311 8.0388 0.00000 312 8.0394 0.00000 313 8.0630 0.00000 314 8.0838 0.00000 315 8.0945 0.00000 316 8.1609 0.00000 317 8.1840 0.00000 318 8.2285 0.00000 319 8.2548 0.00000 320 8.3376 0.00000 321 8.3912 0.00000 322 8.4032 0.00000 323 8.4096 0.00000 324 8.4793 0.00000 325 8.4898 0.00000 326 8.4998 0.00000 327 8.5418 0.00000 328 8.5724 0.00000 329 8.5770 0.00000 330 8.6906 0.00000 331 8.6941 0.00000 332 8.6971 0.00000 333 8.7372 0.00000 334 8.7953 0.00000 335 8.8154 0.00000 336 8.8218 0.00000 337 8.8218 0.00000 338 8.8705 0.00000 339 8.9237 0.00000 340 8.9290 0.00000 341 8.9963 0.00000 342 9.0138 0.00000 343 9.0323 0.00000 344 9.1022 0.00000 345 9.1041 0.00000 346 9.1317 0.00000 347 9.1355 0.00000 348 9.1920 0.00000 349 9.2258 0.00000 350 9.2500 0.00000 351 9.2806 0.00000 352 9.3205 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9622 2.00000 2 -27.9622 2.00000 3 -27.6620 2.00000 4 -27.6620 2.00000 5 -27.5852 2.00000 6 -27.5852 2.00000 7 -27.5785 2.00000 8 -27.5785 2.00000 9 -23.3263 2.00000 10 -23.3179 2.00000 11 -23.2607 2.00000 12 -23.2557 2.00000 13 -23.1200 2.00000 14 -23.1119 2.00000 15 -23.0598 2.00000 16 -23.0552 2.00000 17 -20.7014 2.00000 18 -20.6989 2.00000 19 -20.3210 2.00000 20 -20.3184 2.00000 21 -19.8401 2.00000 22 -19.8382 2.00000 23 -19.7646 2.00000 24 -19.7589 2.00000 25 -19.7526 2.00000 26 -19.7356 2.00000 27 -19.7231 2.00000 28 -19.7086 2.00000 29 -19.6855 2.00000 30 -19.6799 2.00000 31 -19.6658 2.00000 32 -19.6340 2.00000 33 -19.6130 2.00000 34 -19.6066 2.00000 35 -19.4803 2.00000 36 -19.3959 2.00000 37 -19.3619 2.00000 38 -19.3023 2.00000 39 -19.1592 2.00000 40 -19.1267 2.00000 41 -19.1024 2.00000 42 -19.0892 2.00000 43 -19.0619 2.00000 44 -19.0569 2.00000 45 -19.0410 2.00000 46 -19.0304 2.00000 47 -18.9996 2.00000 48 -18.9963 2.00000 49 -18.9885 2.00000 50 -18.9756 2.00000 51 -18.9569 2.00000 52 -18.9262 2.00000 53 -18.9135 2.00000 54 -18.9007 2.00000 55 -18.8700 2.00000 56 -18.8463 2.00000 57 -18.8393 2.00000 58 -18.8370 2.00000 59 -18.7816 2.00000 60 -18.7671 2.00000 61 -18.7284 2.00000 62 -18.7137 2.00000 63 -13.4399 2.00000 64 -13.4392 2.00000 65 -13.0634 2.00000 66 -13.0623 2.00000 67 -12.9971 2.00000 68 -12.9963 2.00000 69 -12.8635 2.00000 70 -12.8631 2.00000 71 -11.4933 2.00000 72 -11.4926 2.00000 73 -11.4647 2.00000 74 -11.4637 2.00000 75 -11.4401 2.00000 76 -11.4396 2.00000 77 -11.1995 2.00000 78 -11.1994 2.00000 79 -11.1892 2.00000 80 -11.1888 2.00000 81 -11.1722 2.00000 82 -11.1711 2.00000 83 -11.1627 2.00000 84 -11.1614 2.00000 85 -11.1317 2.00000 86 -11.1317 2.00000 87 -11.0992 2.00000 88 -11.0987 2.00000 89 -11.0919 2.00000 90 -11.0918 2.00000 91 -11.0859 2.00000 92 -11.0859 2.00000 93 -11.0674 2.00000 94 -11.0670 2.00000 95 -9.3536 2.00000 96 -9.1400 2.00000 97 -9.1294 2.00000 98 -9.1179 2.00000 99 -8.9356 2.00000 100 -8.9163 2.00000 101 -8.9033 2.00000 102 -8.7358 2.00000 103 -8.6137 2.00000 104 -8.5961 2.00000 105 -8.2694 2.00000 106 -8.2641 2.00000 107 -7.8930 2.00000 108 -7.8904 2.00000 109 -7.7630 2.00000 110 -7.7585 2.00000 111 -7.6286 2.00000 112 -7.6218 2.00000 113 -7.5985 2.00000 114 -7.5290 2.00000 115 -7.5288 2.00000 116 -7.4816 2.00000 117 -7.4705 2.00000 118 -7.4655 2.00000 119 -7.4379 2.00000 120 -7.4362 2.00000 121 -7.3682 2.00000 122 -7.3418 2.00000 123 -7.3318 2.00000 124 -7.2340 2.00000 125 -7.0183 2.00000 126 -6.9778 2.00000 127 -6.8331 2.00000 128 -6.7910 2.00000 129 -6.6881 2.00000 130 -6.6365 2.00000 131 -6.6105 2.00000 132 -6.5997 2.00000 133 -6.5047 2.00000 134 -6.4936 2.00000 135 -6.4544 2.00000 136 -6.4060 2.00000 137 -6.3074 2.00000 138 -6.3004 2.00000 139 -6.2890 2.00000 140 -6.2635 2.00000 141 -6.2258 2.00000 142 -6.1453 2.00000 143 -6.1440 2.00000 144 -6.1188 2.00000 145 -5.9396 2.00000 146 -5.9055 2.00000 147 -5.7272 2.00000 148 -5.6959 2.00000 149 -5.6578 2.00000 150 -5.6048 2.00000 151 -5.4179 2.00000 152 -5.3200 2.00000 153 -5.2961 2.00000 154 -5.2754 2.00000 155 -4.9853 2.00000 156 -4.9845 2.00000 157 -4.8185 2.00000 158 -4.7677 2.00000 159 -4.6974 2.00000 160 -4.5585 2.00000 161 -4.5306 2.00000 162 -4.5188 2.00000 163 -4.4428 2.00000 164 -4.3413 2.00000 165 -4.2648 2.00000 166 -4.2216 2.00000 167 -4.1307 2.00000 168 -3.9900 2.00000 169 -3.9088 2.00000 170 -3.8565 2.00000 171 -3.6301 2.00000 172 -3.5724 2.00000 173 -3.5689 2.00000 174 -3.4535 2.00000 175 -3.4466 2.00000 176 -3.4286 2.00000 177 -3.3960 2.00000 178 -3.3829 2.00000 179 -3.3366 2.00000 180 -3.3273 2.00000 181 -3.2058 2.00000 182 -3.1885 2.00000 183 -3.1563 2.00000 184 -3.1334 2.00000 185 -3.1211 2.00000 186 -3.0992 2.00000 187 -3.0935 2.00000 188 -3.0718 2.00000 189 -3.0541 2.00000 190 -3.0477 2.00000 191 -3.0452 2.00000 192 -3.0149 2.00000 193 -2.9977 2.00000 194 -2.9045 2.00000 195 -2.8478 2.00000 196 -2.8393 2.00000 197 -2.8232 2.00000 198 -2.8053 2.00000 199 -2.7602 2.00000 200 -2.7348 2.00000 201 -2.6882 2.00000 202 -2.6769 2.00000 203 -2.6715 2.00000 204 -2.6455 2.00000 205 -2.6015 2.00000 206 -2.5756 2.00000 207 -2.5362 2.00000 208 -2.5251 2.00000 209 -2.4011 2.00000 210 -2.3898 2.00000 211 -2.3758 2.00000 212 -2.3495 2.00000 213 -2.3103 2.00000 214 -2.2738 2.00000 215 -2.2686 2.00000 216 -2.2525 2.00000 217 -2.1849 2.00000 218 -2.1780 2.00000 219 -2.1363 2.00000 220 -2.0898 2.00000 221 -2.0238 2.00000 222 -2.0002 2.00000 223 -1.9152 2.00000 224 -1.8442 2.00000 225 -1.8368 2.00000 226 -1.8269 2.00000 227 -1.8113 2.00000 228 -1.7892 2.00000 229 -1.7104 2.00000 230 -1.6716 2.00000 231 -1.6148 2.00000 232 -1.6039 2.00000 233 -1.5953 2.00000 234 -1.5508 2.00000 235 -1.5407 2.00000 236 -1.5297 2.00000 237 -1.5119 2.00000 238 -1.5092 2.00000 239 -1.4008 2.00000 240 -1.3771 2.00000 241 -1.3653 2.00000 242 -1.3616 2.00000 243 -1.2777 2.00000 244 -1.2709 2.00000 245 -1.1880 2.00000 246 -1.1754 2.00000 247 -1.1361 2.00000 248 -1.0867 2.00000 249 -1.0690 2.00000 250 -1.0497 2.00000 251 -1.0415 2.00000 252 -1.0212 2.00000 253 -1.0160 2.00000 254 -1.0003 2.00000 255 -0.9708 2.00000 256 -0.9520 2.00000 257 -0.9172 2.00000 258 -0.9149 2.00000 259 -0.8869 2.00000 260 -0.8553 2.00000 261 -0.8531 2.00000 262 -0.8218 2.00000 263 -0.8062 2.00000 264 -0.7924 2.00000 265 -0.7811 2.00000 266 -0.7787 2.00000 267 -0.7462 2.00000 268 -0.7273 2.00000 269 -0.7239 2.00000 270 -0.7047 2.00000 271 -0.6953 2.00000 272 -0.6850 2.00000 273 -0.6401 2.00000 274 -0.6376 2.00000 275 -0.5700 2.00000 276 -0.5341 2.00000 277 -0.5180 2.00000 278 -0.5048 2.00000 279 -0.4725 2.00000 280 -0.4513 2.00000 281 5.1039 0.00000 282 5.1642 0.00000 283 5.5844 0.00000 284 5.7091 0.00000 285 6.2481 0.00000 286 6.2927 0.00000 287 6.3626 0.00000 288 6.4165 0.00000 289 6.7661 0.00000 290 6.8525 0.00000 291 6.9194 0.00000 292 7.0309 0.00000 293 7.1584 0.00000 294 7.2315 0.00000 295 7.2891 0.00000 296 7.3409 0.00000 297 7.3792 0.00000 298 7.4201 0.00000 299 7.4653 0.00000 300 7.5659 0.00000 301 7.5798 0.00000 302 7.5836 0.00000 303 7.6600 0.00000 304 7.7635 0.00000 305 7.7808 0.00000 306 7.8236 0.00000 307 7.8456 0.00000 308 7.9201 0.00000 309 7.9381 0.00000 310 7.9714 0.00000 311 8.0300 0.00000 312 8.0708 0.00000 313 8.0722 0.00000 314 8.0961 0.00000 315 8.1031 0.00000 316 8.1436 0.00000 317 8.1804 0.00000 318 8.2127 0.00000 319 8.2432 0.00000 320 8.2444 0.00000 321 8.3221 0.00000 322 8.3343 0.00000 323 8.3616 0.00000 324 8.4758 0.00000 325 8.4849 0.00000 326 8.4882 0.00000 327 8.5321 0.00000 328 8.5729 0.00000 329 8.6369 0.00000 330 8.6695 0.00000 331 8.6729 0.00000 332 8.7085 0.00000 333 8.7202 0.00000 334 8.7956 0.00000 335 8.8034 0.00000 336 8.8332 0.00000 337 8.8495 0.00000 338 8.8736 0.00000 339 8.9027 0.00000 340 8.9275 0.00000 341 9.0129 0.00000 342 9.0167 0.00000 343 9.0664 0.00000 344 9.0977 0.00000 345 9.0989 0.00000 346 9.1440 0.00000 347 9.1714 0.00000 348 9.1741 0.00000 349 9.2518 0.00000 350 9.2737 0.00000 351 9.3085 0.00000 352 9.3375 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9622 2.00000 2 -27.9622 2.00000 3 -27.6620 2.00000 4 -27.6619 2.00000 5 -27.5852 2.00000 6 -27.5851 2.00000 7 -27.5785 2.00000 8 -27.5784 2.00000 9 -23.3253 2.00000 10 -23.3189 2.00000 11 -23.2618 2.00000 12 -23.2547 2.00000 13 -23.1206 2.00000 14 -23.1113 2.00000 15 -23.0591 2.00000 16 -23.0559 2.00000 17 -20.7013 2.00000 18 -20.6988 2.00000 19 -20.3210 2.00000 20 -20.3185 2.00000 21 -19.8421 2.00000 22 -19.8373 2.00000 23 -19.7585 2.00000 24 -19.7576 2.00000 25 -19.7459 2.00000 26 -19.7416 2.00000 27 -19.7304 2.00000 28 -19.7090 2.00000 29 -19.6992 2.00000 30 -19.6669 2.00000 31 -19.6607 2.00000 32 -19.6395 2.00000 33 -19.6142 2.00000 34 -19.6026 2.00000 35 -19.4814 2.00000 36 -19.3969 2.00000 37 -19.3623 2.00000 38 -19.3008 2.00000 39 -19.1594 2.00000 40 -19.1301 2.00000 41 -19.1056 2.00000 42 -19.0843 2.00000 43 -19.0592 2.00000 44 -19.0572 2.00000 45 -19.0414 2.00000 46 -19.0290 2.00000 47 -19.0030 2.00000 48 -18.9925 2.00000 49 -18.9904 2.00000 50 -18.9707 2.00000 51 -18.9613 2.00000 52 -18.9274 2.00000 53 -18.9151 2.00000 54 -18.8996 2.00000 55 -18.8707 2.00000 56 -18.8435 2.00000 57 -18.8407 2.00000 58 -18.8373 2.00000 59 -18.7806 2.00000 60 -18.7679 2.00000 61 -18.7289 2.00000 62 -18.7132 2.00000 63 -13.4403 2.00000 64 -13.4387 2.00000 65 -13.0631 2.00000 66 -13.0625 2.00000 67 -12.9966 2.00000 68 -12.9966 2.00000 69 -12.8645 2.00000 70 -12.8620 2.00000 71 -11.4932 2.00000 72 -11.4929 2.00000 73 -11.4660 2.00000 74 -11.4624 2.00000 75 -11.4399 2.00000 76 -11.4398 2.00000 77 -11.2012 2.00000 78 -11.1972 2.00000 79 -11.1882 2.00000 80 -11.1881 2.00000 81 -11.1769 2.00000 82 -11.1680 2.00000 83 -11.1673 2.00000 84 -11.1574 2.00000 85 -11.1325 2.00000 86 -11.1320 2.00000 87 -11.1006 2.00000 88 -11.0964 2.00000 89 -11.0952 2.00000 90 -11.0902 2.00000 91 -11.0880 2.00000 92 -11.0830 2.00000 93 -11.0677 2.00000 94 -11.0666 2.00000 95 -9.3563 2.00000 96 -9.1305 2.00000 97 -9.1294 2.00000 98 -9.0952 2.00000 99 -8.9865 2.00000 100 -8.9178 2.00000 101 -8.8837 2.00000 102 -8.7293 2.00000 103 -8.6146 2.00000 104 -8.5978 2.00000 105 -8.2690 2.00000 106 -8.2638 2.00000 107 -7.8952 2.00000 108 -7.8887 2.00000 109 -7.7613 2.00000 110 -7.7409 2.00000 111 -7.6196 2.00000 112 -7.6187 2.00000 113 -7.6004 2.00000 114 -7.5592 2.00000 115 -7.5398 2.00000 116 -7.4935 2.00000 117 -7.4714 2.00000 118 -7.4384 2.00000 119 -7.4368 2.00000 120 -7.4028 2.00000 121 -7.4024 2.00000 122 -7.3843 2.00000 123 -7.3206 2.00000 124 -7.2248 2.00000 125 -6.9896 2.00000 126 -6.9772 2.00000 127 -6.8264 2.00000 128 -6.7608 2.00000 129 -6.7081 2.00000 130 -6.6993 2.00000 131 -6.5976 2.00000 132 -6.5632 2.00000 133 -6.5314 2.00000 134 -6.4937 2.00000 135 -6.4712 2.00000 136 -6.3945 2.00000 137 -6.2943 2.00000 138 -6.2900 2.00000 139 -6.2897 2.00000 140 -6.2610 2.00000 141 -6.2209 2.00000 142 -6.1836 2.00000 143 -6.1175 2.00000 144 -6.1168 2.00000 145 -5.9607 2.00000 146 -5.8791 2.00000 147 -5.7203 2.00000 148 -5.7117 2.00000 149 -5.6563 2.00000 150 -5.5935 2.00000 151 -5.4180 2.00000 152 -5.3327 2.00000 153 -5.3181 2.00000 154 -5.2443 2.00000 155 -5.0044 2.00000 156 -4.9698 2.00000 157 -4.8270 2.00000 158 -4.7528 2.00000 159 -4.7179 2.00000 160 -4.5297 2.00000 161 -4.5178 2.00000 162 -4.4972 2.00000 163 -4.4893 2.00000 164 -4.3625 2.00000 165 -4.2611 2.00000 166 -4.2255 2.00000 167 -4.1452 2.00000 168 -3.9778 2.00000 169 -3.8963 2.00000 170 -3.8473 2.00000 171 -3.6362 2.00000 172 -3.6309 2.00000 173 -3.5236 2.00000 174 -3.4585 2.00000 175 -3.4439 2.00000 176 -3.4136 2.00000 177 -3.4106 2.00000 178 -3.3866 2.00000 179 -3.3360 2.00000 180 -3.3350 2.00000 181 -3.1830 2.00000 182 -3.1514 2.00000 183 -3.1458 2.00000 184 -3.1457 2.00000 185 -3.1226 2.00000 186 -3.1187 2.00000 187 -3.0642 2.00000 188 -3.0610 2.00000 189 -3.0591 2.00000 190 -3.0349 2.00000 191 -3.0177 2.00000 192 -3.0097 2.00000 193 -3.0059 2.00000 194 -2.9693 2.00000 195 -2.9029 2.00000 196 -2.8339 2.00000 197 -2.8217 2.00000 198 -2.7606 2.00000 199 -2.7545 2.00000 200 -2.7363 2.00000 201 -2.6691 2.00000 202 -2.6592 2.00000 203 -2.6559 2.00000 204 -2.6514 2.00000 205 -2.6358 2.00000 206 -2.5462 2.00000 207 -2.5424 2.00000 208 -2.5303 2.00000 209 -2.4191 2.00000 210 -2.4134 2.00000 211 -2.3979 2.00000 212 -2.3388 2.00000 213 -2.3154 2.00000 214 -2.2984 2.00000 215 -2.2629 2.00000 216 -2.2245 2.00000 217 -2.1826 2.00000 218 -2.1765 2.00000 219 -2.1294 2.00000 220 -2.0802 2.00000 221 -2.0236 2.00000 222 -2.0213 2.00000 223 -1.9088 2.00000 224 -1.8592 2.00000 225 -1.8443 2.00000 226 -1.8290 2.00000 227 -1.8061 2.00000 228 -1.7810 2.00000 229 -1.7082 2.00000 230 -1.6599 2.00000 231 -1.6129 2.00000 232 -1.6003 2.00000 233 -1.5924 2.00000 234 -1.5801 2.00000 235 -1.5249 2.00000 236 -1.5184 2.00000 237 -1.5177 2.00000 238 -1.5032 2.00000 239 -1.4080 2.00000 240 -1.3805 2.00000 241 -1.3804 2.00000 242 -1.3600 2.00000 243 -1.3005 2.00000 244 -1.2669 2.00000 245 -1.1854 2.00000 246 -1.1744 2.00000 247 -1.0946 2.00000 248 -1.0870 2.00000 249 -1.0660 2.00000 250 -1.0636 2.00000 251 -1.0432 2.00000 252 -1.0388 2.00000 253 -1.0350 2.00000 254 -0.9709 2.00000 255 -0.9630 2.00000 256 -0.9602 2.00000 257 -0.9082 2.00000 258 -0.8951 2.00000 259 -0.8824 2.00000 260 -0.8802 2.00000 261 -0.8443 2.00000 262 -0.8127 2.00000 263 -0.7969 2.00000 264 -0.7909 2.00000 265 -0.7871 2.00000 266 -0.7701 2.00000 267 -0.7688 2.00000 268 -0.7551 2.00000 269 -0.7189 2.00000 270 -0.7061 2.00000 271 -0.6877 2.00000 272 -0.6737 2.00000 273 -0.6487 2.00000 274 -0.6220 2.00000 275 -0.5735 2.00000 276 -0.5517 2.00000 277 -0.5334 2.00000 278 -0.4980 2.00000 279 -0.4806 2.00000 280 -0.4283 2.00000 281 5.1668 0.00000 282 5.1987 0.00000 283 5.7080 0.00000 284 5.7974 0.00000 285 5.8047 0.00000 286 6.0634 0.00000 287 6.4955 0.00000 288 6.5674 0.00000 289 6.6869 0.00000 290 6.7753 0.00000 291 7.0188 0.00000 292 7.1101 0.00000 293 7.1790 0.00000 294 7.2448 0.00000 295 7.2531 0.00000 296 7.2912 0.00000 297 7.4267 0.00000 298 7.4300 0.00000 299 7.4928 0.00000 300 7.5043 0.00000 301 7.6448 0.00000 302 7.7065 0.00000 303 7.7331 0.00000 304 7.7548 0.00000 305 7.7812 0.00000 306 7.8615 0.00000 307 7.9116 0.00000 308 7.9283 0.00000 309 7.9398 0.00000 310 7.9611 0.00000 311 8.0426 0.00000 312 8.0449 0.00000 313 8.0776 0.00000 314 8.0860 0.00000 315 8.0922 0.00000 316 8.1351 0.00000 317 8.1430 0.00000 318 8.2161 0.00000 319 8.2283 0.00000 320 8.2363 0.00000 321 8.2634 0.00000 322 8.3372 0.00000 323 8.3375 0.00000 324 8.3563 0.00000 325 8.4406 0.00000 326 8.5771 0.00000 327 8.5940 0.00000 328 8.6160 0.00000 329 8.6204 0.00000 330 8.6650 0.00000 331 8.6666 0.00000 332 8.7345 0.00000 333 8.7428 0.00000 334 8.7439 0.00000 335 8.7572 0.00000 336 8.7712 0.00000 337 8.7959 0.00000 338 8.8252 0.00000 339 8.8752 0.00000 340 8.9387 0.00000 341 9.0324 0.00000 342 9.0573 0.00000 343 9.0856 0.00000 344 9.1407 0.00000 345 9.1579 0.00000 346 9.1988 0.00000 347 9.2213 0.00000 348 9.2250 0.00000 349 9.2281 0.00000 350 9.2523 0.00000 351 9.2875 0.00000 352 9.3041 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.157 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.157 -2.164 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.719 -0.000 -0.000 -16.474 -0.000 -0.000 -0.000 -0.001 -0.000 -16.722 0.002 -0.000 -16.477 0.002 -0.002 -0.003 -0.000 0.002 -16.721 -0.000 0.002 -16.475 0.000 0.000 -16.474 -0.000 -0.000 -16.224 -0.000 -0.000 -0.000 -0.001 -0.000 -16.477 0.002 -0.000 -16.227 0.002 -0.002 -0.003 -0.000 0.002 -16.475 -0.000 0.002 -16.226 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.001 -0.000 0.000 0.000 -0.003 0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.008 -0.051 0.000 0.009 0.051 0.000 0.000 0.001 -0.001 0.000 -0.006 0.226 0.000 0.067 0.094 0.000 -0.061 -0.065 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 3.387 -0.000 0.000 -1.360 0.000 0.000 0.045 0.010 0.000 0.000 0.000 -0.008 0.067 -0.000 3.286 0.024 0.000 -1.294 -0.009 0.000 0.000 0.032 -0.008 -0.012 -0.051 0.094 0.000 0.024 3.346 0.000 -0.009 -1.334 0.000 0.000 -0.032 -0.020 0.009 0.000 0.000 -1.360 0.000 0.000 1.344 0.000 0.000 -0.035 -0.010 0.000 0.000 0.000 0.009 -0.061 0.000 -1.294 -0.009 0.000 1.311 -0.005 0.000 0.000 -0.027 0.012 0.011 0.051 -0.065 0.000 -0.009 -1.334 0.000 -0.005 1.333 0.000 0.000 0.025 0.018 -0.003 0.000 0.000 0.045 0.000 0.000 -0.035 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.010 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.032 -0.032 0.000 -0.027 0.025 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.008 -0.020 0.000 0.012 0.018 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.012 0.009 0.000 0.011 -0.003 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2973707 Edisp (eV): -12.26793 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1151.62338 1151.62338 1151.62338 Ewald -5116.97697 -7909.64107 -7955.50018 -0.00000 0.00000 257.46323 Hartree 5856.36265 3980.58068 4235.82386 -0.00002 0.00001 226.77507 E(xc) -2508.15737 -2513.60121 -2514.36831 0.00014 0.00001 0.54861 Local -8933.41290 -4484.27109 -4730.28616 0.00184 0.00001 -495.29829 n-local -686.43061 -693.23349 -698.19228 -0.01149 -0.00118 -0.09372 augment 152.66969 165.84438 167.03995 -0.00128 -0.00022 1.41190 Kinetic 10098.18014 10315.51650 10358.39285 0.06246 0.00640 7.54313 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.96536 -13.12072 -14.04969 -0.00000 0.00000 0.00831 ------------------------------------------------------------------------------------- Total 0.89266 -0.30264 0.48341 0.00000 0.00000 -1.64177 in kB 0.95386 -0.32339 0.51655 0.00000 0.00000 -1.75432 external pressure = 0.38 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1499.39 direct lattice vectors reciprocal lattice vectors 19.428372872 0.000000000 0.084296673 0.051453092 -0.060759599 0.004153641 9.714186436 8.229152391 0.042148336 0.000000000 0.121519198 0.000000000 -0.756812944 0.000000000 9.374995124 -0.000462648 0.000000000 0.106629374 length of vectors 19.428555746 12.731305654 9.405493044 0.079727049 0.121519198 0.106630378 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.141E+03 0.212E-05 0.523E+02 0.140E+03 0.210E-10 -.525E+02 0.124E+01 0.000E+00 0.270E+00 -.126E-02 -.503E-06 0.390E-03 0.141E+03 -.212E-05 -.523E+02 -.140E+03 -.217E-10 0.525E+02 -.124E+01 0.000E+00 -.270E+00 0.126E-02 0.503E-06 -.390E-03 -.146E+03 -.476E-05 0.622E+02 0.145E+03 -.133E-10 -.622E+02 0.112E+01 -.265E-22 -.683E-01 -.318E-02 0.628E-06 0.253E-02 0.146E+03 0.476E-05 -.622E+02 -.145E+03 0.123E-10 0.622E+02 -.112E+01 0.000E+00 0.683E-01 0.318E-02 -.628E-06 -.253E-02 -.349E+02 -.846E+02 -.677E+02 0.344E+02 0.838E+02 0.681E+02 0.488E+00 0.825E+00 -.176E+00 -.842E-03 -.272E-02 0.741E-02 0.349E+02 -.846E+02 0.677E+02 -.344E+02 0.838E+02 -.681E+02 -.488E+00 0.825E+00 0.176E+00 0.843E-03 -.272E-02 -.741E-02 0.349E+02 0.846E+02 0.677E+02 -.344E+02 -.838E+02 -.681E+02 -.488E+00 -.825E+00 0.176E+00 0.842E-03 0.272E-02 -.741E-02 -.349E+02 0.846E+02 -.677E+02 0.344E+02 -.838E+02 0.681E+02 0.488E+00 -.825E+00 -.176E+00 -.843E-03 0.272E-02 0.741E-02 -.303E-13 -.140E-13 -.280E-11 0.120E-12 -.327E-12 -.314E-12 0.491E-24 0.000E+00 0.000E+00 -.298E-12 -.167E-11 0.476E-12 0.410E-13 0.353E-13 -.397E-14 -.332E-12 0.105E-11 -.868E-13 -.176E-23 0.000E+00 0.165E-23 0.433E-12 -.141E-12 -.346E-12 -.538E-13 -.288E-13 -.298E-13 -.479E-12 -.175E-12 -.191E-12 -.209E-23 0.000E+00 0.000E+00 -.129E-11 -.916E-12 -.393E-12 -.811E-12 -.180E-12 0.216E-11 0.363E-12 0.556E-12 0.554E-12 -.103E-24 0.000E+00 0.000E+00 0.112E-11 0.975E-12 -.178E-12 0.689E+00 0.350E+01 -.153E+01 -.820E+00 -.300E+01 0.120E+01 0.738E-01 -.670E+00 0.400E+00 0.199E-04 -.177E-03 -.146E-02 -.689E+00 0.350E+01 0.153E+01 0.820E+00 -.300E+01 -.120E+01 -.738E-01 -.670E+00 -.400E+00 -.197E-04 -.177E-03 0.146E-02 -.689E+00 -.350E+01 0.153E+01 0.820E+00 0.300E+01 -.120E+01 -.738E-01 0.670E+00 -.400E+00 -.199E-04 0.177E-03 0.146E-02 0.689E+00 -.350E+01 -.153E+01 -.820E+00 0.300E+01 0.120E+01 0.738E-01 0.670E+00 0.400E+00 0.197E-04 0.177E-03 -.146E-02 -.464E+02 -.211E+01 0.212E+01 0.455E+02 0.758E+00 -.255E+01 0.959E+00 0.130E+01 0.531E+00 -.715E-03 0.603E-03 -.332E-03 0.464E+02 -.211E+01 -.212E+01 -.455E+02 0.758E+00 0.255E+01 -.959E+00 0.130E+01 -.531E+00 0.715E-03 0.603E-03 0.332E-03 0.464E+02 0.211E+01 -.212E+01 -.455E+02 -.758E+00 0.255E+01 -.959E+00 -.130E+01 -.531E+00 0.715E-03 -.603E-03 0.332E-03 -.464E+02 0.211E+01 0.212E+01 0.455E+02 -.758E+00 -.255E+01 0.959E+00 -.130E+01 0.531E+00 -.715E-03 -.603E-03 -.332E-03 0.507E+02 0.654E+01 0.434E+01 -.532E+02 -.561E+01 -.332E+01 0.235E+01 -.102E+01 -.102E+01 0.182E-02 -.318E-02 0.127E-02 -.507E+02 0.654E+01 -.434E+01 0.532E+02 -.561E+01 0.332E+01 -.235E+01 -.102E+01 0.102E+01 -.181E-02 -.318E-02 -.127E-02 -.507E+02 -.654E+01 -.434E+01 0.532E+02 0.561E+01 0.332E+01 -.235E+01 0.102E+01 0.102E+01 -.182E-02 0.318E-02 -.127E-02 0.507E+02 -.654E+01 0.434E+01 -.532E+02 0.561E+01 -.332E+01 0.235E+01 0.102E+01 -.102E+01 0.181E-02 0.318E-02 0.127E-02 0.835E+01 -.445E-05 -.567E+02 -.865E+01 -.985E-11 0.570E+02 0.295E+00 0.000E+00 -.254E+00 -.140E-02 0.732E-06 -.448E-02 -.835E+01 0.445E-05 0.567E+02 0.865E+01 0.101E-10 -.570E+02 -.295E+00 0.000E+00 0.254E+00 0.140E-02 -.732E-06 0.448E-02 0.461E+01 -.190E-05 0.763E+02 -.466E+01 -.108E-10 -.769E+02 0.393E-01 0.542E-19 0.546E+00 0.133E-03 0.693E-06 0.388E-02 -.461E+01 0.190E-05 -.763E+02 0.466E+01 0.122E-10 0.769E+02 -.393E-01 -.542E-19 -.546E+00 -.133E-03 -.693E-06 -.388E-02 0.108E+02 -.781E+02 0.320E+02 -.108E+02 0.783E+02 -.324E+02 0.894E-01 -.111E+00 0.380E+00 0.375E-02 -.211E-02 -.119E-02 -.108E+02 -.781E+02 -.320E+02 0.108E+02 0.783E+02 0.324E+02 -.894E-01 -.111E+00 -.380E+00 -.375E-02 -.211E-02 0.119E-02 -.108E+02 0.781E+02 -.320E+02 0.108E+02 -.783E+02 0.324E+02 -.894E-01 0.111E+00 -.380E+00 -.375E-02 0.211E-02 0.119E-02 0.108E+02 0.781E+02 0.320E+02 -.108E+02 -.783E+02 -.324E+02 0.894E-01 0.111E+00 0.380E+00 0.375E-02 0.211E-02 -.119E-02 0.151E+02 -.188E+03 0.116E+03 -.255E+02 0.222E+03 -.139E+03 0.104E+02 -.343E+02 0.224E+02 -.168E-02 -.637E-03 -.104E-03 -.151E+02 -.188E+03 -.116E+03 0.255E+02 0.222E+03 0.139E+03 -.104E+02 -.343E+02 -.224E+02 0.168E-02 -.637E-03 0.103E-03 -.151E+02 0.188E+03 -.116E+03 0.255E+02 -.222E+03 0.139E+03 -.104E+02 0.343E+02 -.224E+02 0.168E-02 0.637E-03 0.104E-03 0.151E+02 0.188E+03 0.116E+03 -.255E+02 -.222E+03 -.139E+03 0.104E+02 0.343E+02 0.224E+02 -.168E-02 0.637E-03 -.103E-03 0.982E+01 0.194E+03 0.123E+03 -.189E+02 -.228E+03 -.148E+03 0.919E+01 0.342E+02 0.254E+02 -.158E-02 0.137E-02 -.467E-02 -.982E+01 0.194E+03 -.123E+03 0.189E+02 -.228E+03 0.148E+03 -.919E+01 0.342E+02 -.254E+02 0.158E-02 0.137E-02 0.467E-02 -.982E+01 -.194E+03 -.123E+03 0.189E+02 0.228E+03 0.148E+03 -.919E+01 -.342E+02 -.254E+02 0.158E-02 -.137E-02 0.467E-02 0.982E+01 -.194E+03 0.123E+03 -.189E+02 0.228E+03 -.148E+03 0.919E+01 -.342E+02 0.254E+02 -.158E-02 -.137E-02 -.467E-02 0.304E+02 0.252E+02 -.215E+03 -.419E+02 -.302E+02 0.254E+03 0.116E+02 0.502E+01 -.393E+02 -.366E-02 -.316E-02 0.569E-02 -.304E+02 0.252E+02 0.215E+03 0.419E+02 -.302E+02 -.254E+03 -.116E+02 0.502E+01 0.393E+02 0.366E-02 -.316E-02 -.569E-02 -.304E+02 -.252E+02 0.215E+03 0.419E+02 0.302E+02 -.254E+03 -.116E+02 -.502E+01 0.393E+02 0.366E-02 0.316E-02 -.569E-02 0.304E+02 -.252E+02 -.215E+03 -.419E+02 0.302E+02 0.254E+03 0.116E+02 -.502E+01 -.393E+02 -.366E-02 0.316E-02 0.569E-02 -.426E+01 -.209E+03 0.881E+02 -.363E+01 0.245E+03 -.103E+03 0.795E+01 -.361E+02 0.151E+02 -.312E-02 0.286E-02 -.239E-02 0.426E+01 -.209E+03 -.881E+02 0.363E+01 0.245E+03 0.103E+03 -.795E+01 -.361E+02 -.151E+02 0.312E-02 0.286E-02 0.239E-02 0.426E+01 0.209E+03 -.881E+02 0.363E+01 -.245E+03 0.103E+03 -.795E+01 0.361E+02 -.151E+02 0.312E-02 -.286E-02 0.239E-02 -.426E+01 0.209E+03 0.881E+02 -.363E+01 -.245E+03 -.103E+03 0.795E+01 0.361E+02 0.151E+02 -.312E-02 -.286E-02 -.239E-02 0.105E+02 0.200E+03 0.101E+03 -.199E+02 -.234E+03 -.117E+03 0.942E+01 0.342E+02 0.163E+02 -.325E-02 -.248E-02 0.217E-02 -.105E+02 0.200E+03 -.101E+03 0.199E+02 -.234E+03 0.117E+03 -.942E+01 0.342E+02 -.163E+02 0.325E-02 -.248E-02 -.217E-02 -.105E+02 -.200E+03 -.101E+03 0.199E+02 0.234E+03 0.117E+03 -.942E+01 -.342E+02 -.163E+02 0.325E-02 0.248E-02 -.217E-02 0.105E+02 -.200E+03 0.101E+03 -.199E+02 0.234E+03 -.117E+03 0.942E+01 -.342E+02 0.163E+02 -.325E-02 0.248E-02 0.217E-02 0.213E+02 -.148E+02 -.211E+03 -.328E+02 0.189E+02 0.248E+03 0.115E+02 -.410E+01 -.371E+02 -.307E-02 0.118E-02 -.324E-02 -.213E+02 -.148E+02 0.211E+03 0.328E+02 0.189E+02 -.248E+03 -.115E+02 -.410E+01 0.371E+02 0.307E-02 0.118E-02 0.324E-02 -.213E+02 0.148E+02 0.211E+03 0.328E+02 -.189E+02 -.248E+03 -.115E+02 0.410E+01 0.371E+02 0.307E-02 -.118E-02 0.324E-02 0.213E+02 0.148E+02 -.211E+03 -.328E+02 -.189E+02 0.248E+03 0.115E+02 0.410E+01 -.371E+02 -.307E-02 -.118E-02 -.324E-02 -.244E+03 -.486E+02 -.949E+01 0.284E+03 0.549E+02 0.135E+02 -.401E+02 -.634E+01 -.406E+01 0.476E-02 -.814E-03 -.153E-03 0.244E+03 -.486E+02 0.949E+01 -.284E+03 0.549E+02 -.135E+02 0.401E+02 -.634E+01 0.406E+01 -.476E-02 -.816E-03 0.153E-03 0.244E+03 0.486E+02 0.949E+01 -.284E+03 -.549E+02 -.135E+02 0.401E+02 0.634E+01 0.406E+01 -.476E-02 0.814E-03 0.153E-03 -.244E+03 0.486E+02 -.949E+01 0.284E+03 -.549E+02 0.135E+02 -.401E+02 0.634E+01 -.406E+01 0.476E-02 0.816E-03 -.153E-03 -.277E+03 0.192E+02 0.203E+01 0.324E+03 -.201E+02 -.873E+00 -.468E+02 0.877E+00 -.119E+01 0.206E-02 -.472E-04 -.163E-02 0.277E+03 0.192E+02 -.203E+01 -.324E+03 -.201E+02 0.873E+00 0.468E+02 0.877E+00 0.119E+01 -.206E-02 -.492E-04 0.163E-02 0.277E+03 -.192E+02 -.203E+01 -.324E+03 0.201E+02 0.873E+00 0.468E+02 -.877E+00 0.119E+01 -.206E-02 0.472E-04 0.163E-02 -.277E+03 -.192E+02 0.203E+01 0.324E+03 0.201E+02 -.873E+00 -.468E+02 -.877E+00 -.119E+01 0.206E-02 0.492E-04 -.163E-02 -.902E+01 -.300E-05 -.103E+03 -.472E+01 0.610E-11 0.684E+02 0.138E+02 0.000E+00 0.350E+02 -.680E-03 0.286E-07 -.127E-01 0.902E+01 0.300E-05 0.103E+03 0.472E+01 -.177E-11 -.684E+02 -.138E+02 0.000E+00 -.350E+02 0.680E-03 -.286E-07 0.127E-01 0.174E+02 0.128E-05 -.877E+02 -.181E+02 0.267E-11 0.533E+02 0.104E+01 0.000E+00 0.345E+02 -.232E-02 -.216E-06 -.483E-02 -.174E+02 -.128E-05 0.877E+02 0.181E+02 -.501E-11 -.533E+02 -.104E+01 0.000E+00 -.345E+02 0.232E-02 0.216E-06 0.483E-02 0.287E+02 0.564E+02 0.118E+01 -.337E+02 -.224E+02 -.934E+01 0.492E+01 -.342E+02 0.820E+01 0.698E-03 0.235E-02 0.354E-02 -.287E+02 0.564E+02 -.118E+01 0.337E+02 -.224E+02 0.934E+01 -.492E+01 -.342E+02 -.820E+01 -.698E-03 0.236E-02 -.354E-02 -.287E+02 -.564E+02 -.118E+01 0.337E+02 0.224E+02 0.934E+01 -.492E+01 0.342E+02 -.820E+01 -.698E-03 -.235E-02 -.354E-02 0.287E+02 -.564E+02 0.118E+01 -.337E+02 0.224E+02 -.934E+01 0.492E+01 0.342E+02 0.820E+01 0.698E-03 -.236E-02 0.354E-02 -.931E+01 -.931E+02 0.119E+03 -.910E+01 0.709E+02 -.147E+03 0.185E+02 0.224E+02 0.275E+02 -.880E-03 -.717E-02 0.406E-02 0.931E+01 -.931E+02 -.119E+03 0.910E+01 0.709E+02 0.147E+03 -.185E+02 0.224E+02 -.275E+02 0.883E-03 -.716E-02 -.406E-02 0.931E+01 0.931E+02 -.119E+03 0.910E+01 -.709E+02 0.147E+03 -.185E+02 -.224E+02 -.275E+02 0.880E-03 0.717E-02 -.406E-02 -.931E+01 0.931E+02 0.119E+03 -.910E+01 -.709E+02 -.147E+03 0.185E+02 -.224E+02 0.275E+02 -.883E-03 0.716E-02 0.406E-02 -.278E+02 0.727E+02 0.120E+03 0.206E+02 -.402E+02 -.143E+03 0.716E+01 -.326E+02 0.234E+02 -.118E-02 0.583E-02 0.105E-01 0.278E+02 0.727E+02 -.120E+03 -.206E+02 -.402E+02 0.143E+03 -.716E+01 -.326E+02 -.234E+02 0.118E-02 0.583E-02 -.105E-01 0.278E+02 -.727E+02 -.120E+03 -.206E+02 0.402E+02 0.143E+03 -.716E+01 0.326E+02 -.234E+02 0.118E-02 -.583E-02 -.105E-01 -.278E+02 -.727E+02 0.120E+03 0.206E+02 0.402E+02 -.143E+03 0.716E+01 0.326E+02 0.234E+02 -.118E-02 -.583E-02 0.105E-01 -.181E+02 0.403E+02 -.369E+02 0.388E+02 -.183E+02 0.506E+02 -.207E+02 -.220E+02 -.138E+02 -.130E-03 0.255E-02 -.514E-02 0.181E+02 0.403E+02 0.369E+02 -.388E+02 -.183E+02 -.506E+02 0.207E+02 -.220E+02 0.138E+02 0.132E-03 0.255E-02 0.514E-02 0.181E+02 -.403E+02 0.369E+02 -.388E+02 0.183E+02 -.506E+02 0.207E+02 0.220E+02 0.138E+02 0.130E-03 -.255E-02 0.514E-02 -.181E+02 -.403E+02 -.369E+02 0.388E+02 0.183E+02 0.506E+02 -.207E+02 0.220E+02 -.138E+02 -.132E-03 -.255E-02 -.514E-02 0.101E+02 0.115E-04 -.544E+02 -.371E+02 0.350E-11 0.340E+02 0.272E+02 0.271E-19 0.204E+02 0.507E-02 -.563E-06 0.143E-02 -.101E+02 -.115E-04 0.544E+02 0.371E+02 -.589E-11 -.340E+02 -.272E+02 -.271E-19 -.204E+02 -.507E-02 0.563E-06 -.143E-02 -.741E+02 -.435E-05 -.352E+02 0.818E+02 0.953E-13 0.365E+02 -.773E+01 0.000E+00 -.126E+01 -.158E-03 -.132E-07 -.212E-02 0.741E+02 0.435E-05 0.352E+02 -.818E+02 0.610E-12 -.365E+02 0.773E+01 0.000E+00 0.126E+01 0.158E-03 0.132E-07 0.212E-02 0.324E+02 0.358E-06 -.894E+02 -.364E+02 0.859E-12 0.968E+02 0.406E+01 0.000E+00 -.734E+01 0.311E-04 0.332E-07 -.267E-02 -.324E+02 -.358E-06 0.894E+02 0.364E+02 -.341E-12 -.968E+02 -.406E+01 0.000E+00 0.734E+01 -.311E-04 -.332E-07 0.267E-02 -.431E+02 0.123E-05 -.345E+02 0.483E+02 0.415E-12 0.366E+02 -.563E+01 0.169E-20 -.224E+01 -.191E-03 -.847E-07 -.939E-03 0.431E+02 -.123E-05 0.345E+02 -.483E+02 -.830E-12 -.366E+02 0.563E+01 -.169E-20 0.224E+01 0.191E-03 0.847E-07 0.939E-03 0.548E+02 -.830E-06 -.825E+02 -.603E+02 0.149E-12 0.890E+02 0.539E+01 0.000E+00 -.645E+01 0.596E-04 -.868E-08 -.127E-02 -.548E+02 0.830E-06 0.825E+02 0.603E+02 -.587E-12 -.890E+02 -.539E+01 0.000E+00 0.645E+01 -.596E-04 0.868E-08 0.127E-02 -.385E+02 0.308E+02 -.456E+02 0.432E+02 -.330E+02 0.505E+02 -.471E+01 0.224E+01 -.484E+01 0.983E-04 0.376E-03 0.635E-03 0.385E+02 0.308E+02 0.456E+02 -.432E+02 -.330E+02 -.505E+02 0.471E+01 0.224E+01 0.484E+01 -.983E-04 0.376E-03 -.635E-03 0.385E+02 -.308E+02 0.456E+02 -.432E+02 0.330E+02 -.505E+02 0.471E+01 -.224E+01 0.484E+01 -.983E-04 -.376E-03 -.635E-03 -.385E+02 -.308E+02 -.456E+02 0.432E+02 0.330E+02 0.505E+02 -.471E+01 -.224E+01 -.484E+01 0.983E-04 -.376E-03 0.635E-03 0.430E+02 0.674E+02 0.211E+02 -.474E+02 -.735E+02 -.231E+02 0.440E+01 0.615E+01 0.200E+01 0.495E-03 0.752E-03 0.755E-03 -.430E+02 0.674E+02 -.211E+02 0.474E+02 -.735E+02 0.231E+02 -.440E+01 0.615E+01 -.200E+01 -.495E-03 0.751E-03 -.754E-03 -.430E+02 -.674E+02 -.211E+02 0.474E+02 0.735E+02 0.231E+02 -.440E+01 -.615E+01 -.200E+01 -.495E-03 -.752E-03 -.755E-03 0.430E+02 -.674E+02 0.211E+02 -.474E+02 0.735E+02 -.231E+02 0.440E+01 -.615E+01 0.200E+01 0.495E-03 -.751E-03 0.754E-03 -.694E+02 -.300E+02 0.183E+02 0.766E+02 0.312E+02 -.190E+02 -.729E+01 -.118E+01 0.683E+00 0.488E-03 -.105E-02 0.193E-03 0.694E+02 -.300E+02 -.183E+02 -.766E+02 0.312E+02 0.190E+02 0.729E+01 -.118E+01 -.683E+00 -.487E-03 -.105E-02 -.193E-03 0.694E+02 0.300E+02 -.183E+02 -.766E+02 -.312E+02 0.190E+02 0.729E+01 0.118E+01 -.683E+00 -.488E-03 0.105E-02 -.193E-03 -.694E+02 0.300E+02 0.183E+02 0.766E+02 -.312E+02 -.190E+02 -.729E+01 0.118E+01 0.683E+00 0.487E-03 0.105E-02 0.193E-03 0.199E+02 -.539E+02 -.221E+02 -.230E+02 0.591E+02 0.277E+02 0.323E+01 -.513E+01 -.544E+01 0.559E-05 -.911E-03 0.296E-03 -.199E+02 -.539E+02 0.221E+02 0.230E+02 0.591E+02 -.277E+02 -.323E+01 -.513E+01 0.544E+01 -.558E-05 -.911E-03 -.295E-03 -.199E+02 0.539E+02 0.221E+02 0.230E+02 -.591E+02 -.277E+02 -.323E+01 0.513E+01 0.544E+01 -.559E-05 0.911E-03 -.296E-03 0.199E+02 0.539E+02 -.221E+02 -.230E+02 -.591E+02 0.277E+02 0.323E+01 0.513E+01 -.544E+01 0.558E-05 0.911E-03 0.295E-03 -.665E+02 0.495E+02 0.200E+02 0.731E+02 -.536E+02 -.206E+02 -.675E+01 0.418E+01 0.577E+00 0.189E-03 0.755E-03 0.145E-02 0.665E+02 0.495E+02 -.200E+02 -.731E+02 -.536E+02 0.206E+02 0.675E+01 0.418E+01 -.577E+00 -.189E-03 0.755E-03 -.145E-02 0.665E+02 -.495E+02 -.200E+02 -.731E+02 0.536E+02 0.206E+02 0.675E+01 -.418E+01 -.577E+00 -.189E-03 -.755E-03 -.145E-02 -.665E+02 -.495E+02 0.200E+02 0.731E+02 0.536E+02 -.206E+02 -.675E+01 -.418E+01 0.577E+00 0.189E-03 -.755E-03 0.145E-02 0.408E+02 0.480E+02 -.134E+02 -.460E+02 -.523E+02 0.180E+02 0.527E+01 0.426E+01 -.453E+01 -.449E-04 0.622E-03 0.193E-02 -.408E+02 0.480E+02 0.134E+02 0.460E+02 -.523E+02 -.180E+02 -.527E+01 0.426E+01 0.453E+01 0.452E-04 0.622E-03 -.193E-02 -.408E+02 -.480E+02 0.134E+02 0.460E+02 0.523E+02 -.180E+02 -.527E+01 -.426E+01 0.453E+01 0.449E-04 -.622E-03 -.193E-02 0.408E+02 -.480E+02 -.134E+02 -.460E+02 0.523E+02 0.180E+02 0.527E+01 -.426E+01 -.453E+01 -.452E-04 -.622E-03 0.193E-02 -.336E+01 0.827E+02 -.205E+01 0.413E+01 -.906E+02 0.130E+01 -.761E+00 0.777E+01 0.778E+00 0.182E-03 0.593E-03 -.919E-03 0.336E+01 0.827E+02 0.205E+01 -.413E+01 -.906E+02 -.130E+01 0.761E+00 0.777E+01 -.778E+00 -.181E-03 0.593E-03 0.919E-03 0.336E+01 -.827E+02 0.205E+01 -.413E+01 0.906E+02 -.130E+01 0.761E+00 -.777E+01 -.778E+00 -.182E-03 -.593E-03 0.919E-03 -.336E+01 -.827E+02 -.205E+01 0.413E+01 0.906E+02 0.130E+01 -.761E+00 -.777E+01 0.778E+00 0.181E-03 -.593E-03 -.919E-03 0.435E+02 -.116E+02 0.193E+02 -.502E+02 0.134E+02 -.230E+02 0.665E+01 -.189E+01 0.373E+01 0.126E-03 0.567E-03 -.829E-03 -.435E+02 -.116E+02 -.193E+02 0.502E+02 0.134E+02 0.230E+02 -.665E+01 -.189E+01 -.373E+01 -.126E-03 0.567E-03 0.829E-03 -.435E+02 0.116E+02 -.193E+02 0.502E+02 -.134E+02 0.230E+02 -.665E+01 0.189E+01 -.373E+01 -.126E-03 -.567E-03 0.829E-03 0.435E+02 0.116E+02 0.193E+02 -.502E+02 -.134E+02 -.230E+02 0.665E+01 0.189E+01 0.373E+01 0.126E-03 -.567E-03 -.829E-03 -.600E+02 0.405E-05 0.193E+02 0.668E+02 0.106E-11 -.220E+02 -.684E+01 0.000E+00 0.278E+01 0.491E-03 -.156E-07 0.395E-03 0.600E+02 -.405E-05 -.193E+02 -.668E+02 -.151E-11 0.220E+02 0.684E+01 0.000E+00 -.278E+01 -.491E-03 0.156E-07 -.395E-03 0.617E+01 -.761E-06 -.796E+02 -.609E+01 0.427E-12 0.876E+02 -.143E-01 0.000E+00 -.808E+01 0.854E-03 -.179E-06 0.558E-03 -.617E+01 0.761E-06 0.796E+02 0.609E+01 -.178E-12 -.876E+02 0.143E-01 0.000E+00 0.808E+01 -.854E-03 0.179E-06 -.558E-03 ----------------------------------------------------------------------------------------------- -.859E-11 -.771E-10 0.702E-10 -.460E-12 -.509E-12 0.398E-12 -.293E-13 -.169E-13 0.338E-13 -.348E-11 -.116E-10 0.158E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18663 0.00000 4.00767 0.015824 0.000000 0.029850 5.48493 0.00000 5.45163 -0.015824 0.000000 -0.029850 3.06930 0.00000 8.80249 -0.015756 0.000000 -0.033643 15.60226 0.00000 0.65680 0.015756 0.000000 0.033643 22.56581 5.05237 8.01197 -0.021391 0.007117 0.058553 15.53412 5.05237 1.53162 0.021391 0.007117 -0.058553 5.81994 3.17678 1.48947 0.021391 -0.007117 -0.058553 12.85162 3.17678 7.96982 -0.021391 -0.007117 0.058553 9.33578 0.00000 4.72965 -0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.47869 4.11458 4.70857 -0.000000 0.000000 -0.000000 14.19287 4.11458 4.75072 -0.000000 0.000000 -0.000000 19.22988 4.10964 2.39347 -0.054809 -0.168137 0.064920 18.87006 4.10964 7.15011 0.054809 -0.168137 -0.064920 9.15587 4.11952 7.10797 0.054809 0.168137 -0.064920 9.51569 4.11952 2.35133 -0.054809 0.168137 0.064920 20.92995 5.47835 4.93519 -0.004006 -0.051892 0.085919 17.16998 5.47835 4.60840 0.004006 -0.051892 -0.085919 7.45579 2.75081 4.56625 0.004006 0.051892 -0.085919 11.21577 2.75081 4.89304 -0.004006 0.051892 0.085919 16.74363 2.72991 9.30951 -0.065329 -0.101794 0.002552 21.35630 2.72991 0.23408 0.065329 -0.101794 -0.002552 11.64212 5.49924 0.19193 0.065329 0.101794 -0.002552 7.02944 5.49924 9.26736 -0.065329 0.101794 0.002552 3.87711 0.00000 2.60544 -0.013542 0.000000 0.010205 14.79445 0.00000 6.85385 0.013542 0.000000 -0.010205 2.15022 0.00000 5.78658 -0.018115 0.000000 -0.015668 16.52134 0.00000 3.67272 0.018115 0.000000 0.015668 22.77632 6.44315 1.39166 -0.007363 0.003736 0.005365 15.32362 6.44315 8.15193 0.007363 0.003736 -0.005365 5.60943 1.78601 8.10978 0.007363 -0.003736 -0.005365 13.06213 1.78601 1.34951 -0.007363 -0.003736 0.005365 20.14279 3.80249 8.70209 -0.073636 0.005384 -0.009754 17.95714 3.80249 0.84150 0.073636 0.005384 0.009754 8.24296 4.42666 0.79935 0.073636 -0.005384 0.009754 10.42860 4.42666 8.65994 -0.073636 -0.005384 -0.009754 20.51741 4.44208 3.97574 0.037872 0.130635 0.122022 17.58253 4.44208 5.56785 -0.037872 0.130635 -0.122022 7.86834 3.78708 5.52570 -0.037872 -0.130635 -0.122022 10.80322 3.78708 3.93359 0.037872 -0.130635 0.122022 20.38633 5.19600 6.28841 -0.050471 0.061833 -0.090815 17.71360 5.19600 3.25518 0.050471 0.061833 0.090815 7.99942 3.03315 3.21303 0.050471 -0.061833 0.090815 10.67214 3.03315 6.24626 -0.050471 -0.061833 -0.090815 20.49922 6.83267 4.48892 -0.009540 0.009594 -0.089649 17.60071 6.83267 5.05466 0.009540 0.009594 0.089649 7.88652 1.39648 5.01252 0.009540 -0.009594 0.089649 10.78504 1.39648 4.44678 -0.009540 -0.009594 -0.089649 20.09993 1.40217 9.13259 -0.046913 0.034747 -0.019242 18.00000 1.40217 0.41099 0.046913 0.034747 0.019242 8.28581 6.82699 0.36885 0.046913 -0.034747 0.019242 10.38575 6.82699 9.09045 -0.046913 -0.034747 -0.019242 20.82427 2.99153 1.61307 -0.094626 0.020345 0.069973 17.27567 2.99153 7.93052 0.094626 0.020345 -0.069973 7.56148 5.23762 7.88837 0.094626 -0.020345 -0.069973 11.11008 5.23762 1.57092 -0.094626 -0.020345 0.069973 22.41872 5.52055 5.04565 0.085351 -0.007493 -0.060650 15.68121 5.52055 4.49794 -0.085351 -0.007493 0.060650 5.96702 2.70861 4.45579 -0.085351 0.007493 0.060650 12.70454 2.70861 5.00350 0.085351 0.007493 -0.060650 3.39770 2.70026 0.18406 0.143534 -0.011767 -0.013400 15.27386 2.70026 9.27523 -0.143534 -0.011767 0.013400 24.98805 5.52889 9.31738 -0.143534 0.011767 0.013400 13.11188 5.52889 0.22621 0.143534 0.011767 -0.013400 0.65069 0.00000 2.10305 0.013497 0.000000 -0.003068 18.02087 0.00000 7.35624 -0.013497 0.000000 0.003068 9.64932 0.00000 6.84011 0.333145 0.000000 0.082313 9.02224 0.00000 2.61918 -0.333145 0.000000 -0.082313 3.62304 2.85097 6.14622 -0.080550 -0.164188 0.013864 15.04852 2.85097 3.31307 0.080550 -0.164188 -0.013864 24.76271 5.37818 3.35522 0.080550 0.164188 -0.013864 13.33723 5.37818 6.18837 -0.080550 0.164188 0.013864 19.80186 5.83776 1.52596 0.138713 0.206285 0.002622 18.29807 5.83776 8.01763 -0.138713 0.206285 -0.002622 8.58388 2.39140 7.97548 -0.138713 -0.206285 -0.002622 10.08768 2.39140 1.48381 0.138713 -0.206285 0.002622 19.34796 2.31179 6.24729 0.002928 -0.129332 0.075671 18.75197 2.31179 3.29630 -0.002928 -0.129332 -0.075671 9.03779 5.91736 3.25415 -0.002928 0.129332 -0.075671 9.63377 5.91736 6.20514 0.002928 0.129332 0.075671 3.55499 3.07558 3.20919 -0.061661 -0.008388 -0.003965 15.11657 3.07558 6.25010 0.061661 -0.008388 0.003965 24.83075 5.15357 6.29225 0.061661 0.008388 0.003965 13.26918 5.15357 3.25134 -0.061661 0.008388 -0.003965 11.94178 0.00000 7.93340 0.188153 0.000000 0.062318 6.72978 0.00000 1.52590 -0.188153 0.000000 -0.062318 1.62484 0.00000 2.28609 -0.032895 0.000000 0.023116 17.04672 0.00000 7.17320 0.032895 0.000000 -0.023116 0.19368 0.00000 2.96349 0.091149 0.000000 0.142352 18.47788 0.00000 6.49580 -0.091149 0.000000 -0.142352 10.59929 0.00000 7.25283 -0.366088 0.000000 -0.215603 8.07227 0.00000 2.20647 0.366088 0.000000 0.215603 9.03407 0.00000 7.59213 -0.069970 0.000000 0.034920 9.63749 0.00000 1.86717 0.069970 0.000000 -0.034920 4.28310 2.51137 6.82473 -0.014292 0.040703 -0.022261 14.38846 2.51137 2.63456 0.014292 0.040703 0.022261 24.10265 5.71778 2.67671 0.014292 -0.040703 0.022261 13.99729 5.71778 6.86688 -0.014292 -0.040703 -0.022261 3.08054 2.06126 5.90246 0.042081 0.131128 0.002061 15.59102 2.06126 3.55683 -0.042081 0.131128 -0.002061 25.30520 6.16789 3.59898 -0.042081 -0.131128 -0.002061 12.79473 6.16789 5.94461 0.042081 -0.131128 0.002061 20.78231 6.01480 1.46030 -0.158469 -0.053287 0.050654 17.31762 6.01480 8.08328 0.158469 -0.053287 -0.050654 7.60343 2.21435 8.04114 0.158469 0.053287 -0.050654 11.06813 2.21435 1.41816 -0.158469 0.053287 0.050654 19.44113 6.46748 2.18348 0.078524 0.099512 0.109150 18.65880 6.46748 7.36011 -0.078524 0.099512 -0.109150 8.94461 1.76167 7.31796 -0.078524 -0.099512 -0.109150 9.72695 1.76167 2.14133 0.078524 -0.099512 0.109150 20.17735 1.78296 6.19630 -0.097760 0.110835 0.015603 17.92259 1.78296 3.34729 0.097760 0.110835 -0.015603 8.20840 6.44619 3.30514 0.097760 -0.110835 -0.015603 10.46316 6.44619 6.15415 -0.097760 -0.110835 0.015603 18.73463 1.77715 6.79385 0.052365 -0.085948 0.103757 19.36531 1.77715 2.74974 -0.052365 -0.085948 -0.103757 9.65112 6.45200 2.70759 -0.052365 0.085948 -0.103757 9.02044 6.45200 6.75170 0.052365 0.085948 0.103757 3.64223 2.09800 3.10540 0.036915 -0.014746 0.037929 15.02933 2.09800 6.35389 -0.036915 -0.014746 -0.037929 24.74352 6.13115 6.39604 -0.036915 0.014746 -0.037929 13.35641 6.13115 3.14755 0.036915 0.014746 0.037929 22.14333 3.29862 2.81907 0.015396 -0.024889 0.006854 15.95660 3.29862 6.72451 -0.015396 -0.024889 -0.006854 6.24242 4.93054 6.68237 -0.015396 0.024889 -0.006854 12.42914 4.93054 2.77693 0.015396 0.024889 0.006854 12.87560 0.00000 7.58228 -0.113854 0.000000 0.060009 5.79596 0.00000 1.87701 0.113854 0.000000 -0.060009 11.96842 0.00000 8.91636 0.070267 0.000000 -0.048719 6.70314 0.00000 0.54293 -0.070267 0.000000 0.048719 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8459157682 eV energy without entropy= -687.8459157682 energy(sigma->0) = -687.84591577 d Force = 0.2402230E-01[ 0.219E-01, 0.262E-01] d Energy = 0.2425042E-01-0.228E-03 d Force = 0.4235136E+01[ 0.423E+01, 0.424E+01] d Ewald = 0.9091423E+01-0.486E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024250 1 .order -0.024335 -0.026598 -0.022072 (g-gl).g = 0.171E+00 g.g = 0.162E+00 gl.gl = 0.133E+00 g(Force) = 0.159E+00 g(Stress)= 0.366E-02 ortho = 0.233E-02 gamma = 1.28372 trial = 0.16074 opt step = 0.64296 (harmonic = 0.94468) maximal distance =0.02804290 next E = -687.899823 (d E = -0.07816) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9341175E-03 (-0.1561969E+01) number of electron 560.0000037 magnetization augmentation part 35.0954224 magnetization free energy = -0.675578915503E+03 energy without entropy= -0.675578915503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1152250E-01 (-0.3758283E-01) number of electron 560.0000038 magnetization augmentation part 35.1688786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0488 1.0488 free energy = -0.675590438008E+03 energy without entropy= -0.675590438008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4357783E-02 (-0.1480811E-02) number of electron 560.0000038 magnetization augmentation part 35.1850716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3271 1.0423 1.6118 free energy = -0.675586080225E+03 energy without entropy= -0.675586080225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.7432596E-03 (-0.5329059E-03) number of electron 560.0000038 magnetization augmentation part 35.1732175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3239 1.9837 0.9941 0.9941 free energy = -0.675585336965E+03 energy without entropy= -0.675585336965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.1858461E-04 (-0.6892534E-04) number of electron 560.0000038 magnetization augmentation part 35.1727835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 2.2567 0.9114 1.1572 1.1572 free energy = -0.675585355550E+03 energy without entropy= -0.675585355550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.2231813E-04 (-0.2087951E-04) number of electron 560.0000038 magnetization augmentation part 35.1713985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3349 2.3701 1.2516 1.2516 0.9005 0.9005 free energy = -0.675585377868E+03 energy without entropy= -0.675585377868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.5431793E-06 (-0.2367932E-05) number of electron 560.0000038 magnetization augmentation part 35.1713985 magnetization free energy = -0.675585377325E+03 energy without entropy= -0.675585377325E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2098 2 -35.2098 3 -34.9125 4 -34.9125 5 -34.8344 6 -34.8344 7 -34.8344 8 -34.8344 9 -39.0700 10 -39.2992 11 -38.8199 12 -38.8199 13 -38.6319 14 -38.6319 15 -38.6319 16 -38.6319 17 -94.8600 18 -94.8600 19 -94.8600 20 -94.8600 21 -94.6600 22 -94.6600 23 -94.6600 24 -94.6600 25 -93.7943 26 -93.7943 27 -93.4814 28 -93.4814 29 -93.2358 30 -93.2358 31 -93.2358 32 -93.2358 33 -74.2131 34 -74.2131 35 -74.2131 36 -74.2131 37 -74.3484 38 -74.3484 39 -74.3484 40 -74.3484 41 -74.3892 42 -74.3892 43 -74.3892 44 -74.3892 45 -74.4599 46 -74.4599 47 -74.4599 48 -74.4599 49 -74.3764 50 -74.3764 51 -74.3764 52 -74.3764 53 -74.3648 54 -74.3648 55 -74.3648 56 -74.3648 57 -74.4349 58 -74.4349 59 -74.4349 60 -74.4349 61 -73.9793 62 -73.9793 63 -73.9793 64 -73.9793 65 -75.9935 66 -75.9935 67 -75.4214 68 -75.4214 69 -75.0983 70 -75.0983 71 -75.0983 72 -75.0983 73 -74.6626 74 -74.6626 75 -74.6626 76 -74.6626 77 -74.9140 78 -74.9140 79 -74.9140 80 -74.9140 81 -74.9936 82 -74.9936 83 -74.9936 84 -74.9936 85 -75.3043 86 -75.3043 87 -39.1654 88 -39.1654 89 -39.8828 90 -39.8828 91 -37.9266 92 -37.9266 93 -39.6369 94 -39.6369 95 -38.1942 96 -38.1942 97 -38.1942 98 -38.1942 99 -38.7521 100 -38.7520 101 -38.7521 102 -38.7520 103 -37.9509 104 -37.9510 105 -37.9509 106 -37.9510 107 -38.5643 108 -38.5643 109 -38.5643 110 -38.5643 111 -38.5567 112 -38.5565 113 -38.5567 114 -38.5565 115 -38.7149 116 -38.7149 117 -38.7149 118 -38.7149 119 -38.5520 120 -38.5520 121 -38.5520 122 -38.5520 123 -38.2412 124 -38.2412 125 -38.2412 126 -38.2412 127 -38.6501 128 -38.6501 129 -38.8463 130 -38.8463 E-fermi : -0.1150 XC(G=0): -8.6364 alpha+bet : -7.8744 Fermi energy: -0.1150002269 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9363 2.00000 2 -27.9363 2.00000 3 -27.6558 2.00000 4 -27.6558 2.00000 5 -27.5736 2.00000 6 -27.5735 2.00000 7 -27.5666 2.00000 8 -27.5666 2.00000 9 -23.3199 2.00000 10 -23.3097 2.00000 11 -23.2510 2.00000 12 -23.2481 2.00000 13 -23.1379 2.00000 14 -23.1307 2.00000 15 -23.0781 2.00000 16 -23.0720 2.00000 17 -20.6840 2.00000 18 -20.6732 2.00000 19 -20.2864 2.00000 20 -20.2722 2.00000 21 -19.8297 2.00000 22 -19.8255 2.00000 23 -19.7387 2.00000 24 -19.7373 2.00000 25 -19.7276 2.00000 26 -19.7166 2.00000 27 -19.6972 2.00000 28 -19.6948 2.00000 29 -19.6826 2.00000 30 -19.6753 2.00000 31 -19.6434 2.00000 32 -19.6110 2.00000 33 -19.5922 2.00000 34 -19.5893 2.00000 35 -19.4577 2.00000 36 -19.4372 2.00000 37 -19.3437 2.00000 38 -19.3166 2.00000 39 -19.1498 2.00000 40 -19.1223 2.00000 41 -19.1063 2.00000 42 -19.1013 2.00000 43 -19.0725 2.00000 44 -19.0436 2.00000 45 -19.0405 2.00000 46 -19.0383 2.00000 47 -19.0154 2.00000 48 -18.9829 2.00000 49 -18.9759 2.00000 50 -18.9656 2.00000 51 -18.9617 2.00000 52 -18.9427 2.00000 53 -18.9257 2.00000 54 -18.9056 2.00000 55 -18.8661 2.00000 56 -18.8542 2.00000 57 -18.8293 2.00000 58 -18.8273 2.00000 59 -18.7819 2.00000 60 -18.7746 2.00000 61 -18.7308 2.00000 62 -18.7268 2.00000 63 -13.4234 2.00000 64 -13.4225 2.00000 65 -13.0343 2.00000 66 -13.0335 2.00000 67 -12.9889 2.00000 68 -12.9876 2.00000 69 -12.8557 2.00000 70 -12.8556 2.00000 71 -11.4661 2.00000 72 -11.4660 2.00000 73 -11.4405 2.00000 74 -11.4377 2.00000 75 -11.4109 2.00000 76 -11.4107 2.00000 77 -11.1951 2.00000 78 -11.1913 2.00000 79 -11.1814 2.00000 80 -11.1771 2.00000 81 -11.1713 2.00000 82 -11.1613 2.00000 83 -11.1593 2.00000 84 -11.1485 2.00000 85 -11.1213 2.00000 86 -11.1200 2.00000 87 -11.0885 2.00000 88 -11.0853 2.00000 89 -11.0801 2.00000 90 -11.0794 2.00000 91 -11.0774 2.00000 92 -11.0722 2.00000 93 -11.0566 2.00000 94 -11.0563 2.00000 95 -9.4310 2.00000 96 -9.2460 2.00000 97 -9.1988 2.00000 98 -9.0434 2.00000 99 -9.0212 2.00000 100 -8.7954 2.00000 101 -8.7402 2.00000 102 -8.6318 2.00000 103 -8.5841 2.00000 104 -8.5447 2.00000 105 -8.2462 2.00000 106 -8.2209 2.00000 107 -7.8572 2.00000 108 -7.8463 2.00000 109 -7.7826 2.00000 110 -7.6960 2.00000 111 -7.6329 2.00000 112 -7.6325 2.00000 113 -7.5873 2.00000 114 -7.5446 2.00000 115 -7.5197 2.00000 116 -7.4991 2.00000 117 -7.4807 2.00000 118 -7.4695 2.00000 119 -7.4646 2.00000 120 -7.3949 2.00000 121 -7.3522 2.00000 122 -7.3279 2.00000 123 -7.3087 2.00000 124 -7.2557 2.00000 125 -6.9933 2.00000 126 -6.9196 2.00000 127 -6.8605 2.00000 128 -6.8572 2.00000 129 -6.7119 2.00000 130 -6.6783 2.00000 131 -6.5809 2.00000 132 -6.5687 2.00000 133 -6.5375 2.00000 134 -6.5264 2.00000 135 -6.5123 2.00000 136 -6.3901 2.00000 137 -6.3425 2.00000 138 -6.3136 2.00000 139 -6.2244 2.00000 140 -6.1932 2.00000 141 -6.1715 2.00000 142 -6.1504 2.00000 143 -6.0997 2.00000 144 -6.0924 2.00000 145 -5.9492 2.00000 146 -5.9290 2.00000 147 -5.7589 2.00000 148 -5.6970 2.00000 149 -5.6156 2.00000 150 -5.6088 2.00000 151 -5.4069 2.00000 152 -5.3408 2.00000 153 -5.3072 2.00000 154 -5.2907 2.00000 155 -4.9681 2.00000 156 -4.8931 2.00000 157 -4.8770 2.00000 158 -4.7022 2.00000 159 -4.6483 2.00000 160 -4.5537 2.00000 161 -4.5374 2.00000 162 -4.4446 2.00000 163 -4.4297 2.00000 164 -4.3592 2.00000 165 -4.2116 2.00000 166 -4.1915 2.00000 167 -4.1237 2.00000 168 -4.0066 2.00000 169 -3.9119 2.00000 170 -3.7836 2.00000 171 -3.6179 2.00000 172 -3.6123 2.00000 173 -3.4943 2.00000 174 -3.4766 2.00000 175 -3.4734 2.00000 176 -3.4382 2.00000 177 -3.4155 2.00000 178 -3.3624 2.00000 179 -3.3320 2.00000 180 -3.2909 2.00000 181 -3.2653 2.00000 182 -3.2286 2.00000 183 -3.1997 2.00000 184 -3.1904 2.00000 185 -3.1767 2.00000 186 -3.1510 2.00000 187 -3.1096 2.00000 188 -3.0779 2.00000 189 -3.0624 2.00000 190 -3.0093 2.00000 191 -2.9543 2.00000 192 -2.9527 2.00000 193 -2.9510 2.00000 194 -2.9488 2.00000 195 -2.8854 2.00000 196 -2.8445 2.00000 197 -2.8319 2.00000 198 -2.8263 2.00000 199 -2.7866 2.00000 200 -2.7522 2.00000 201 -2.7212 2.00000 202 -2.6153 2.00000 203 -2.5945 2.00000 204 -2.5776 2.00000 205 -2.5385 2.00000 206 -2.5315 2.00000 207 -2.5191 2.00000 208 -2.4438 2.00000 209 -2.4301 2.00000 210 -2.3995 2.00000 211 -2.3787 2.00000 212 -2.3229 2.00000 213 -2.3106 2.00000 214 -2.2948 2.00000 215 -2.2646 2.00000 216 -2.2576 2.00000 217 -2.2504 2.00000 218 -2.1447 2.00000 219 -2.1110 2.00000 220 -2.0940 2.00000 221 -2.0651 2.00000 222 -2.0558 2.00000 223 -2.0307 2.00000 224 -1.8577 2.00000 225 -1.8005 2.00000 226 -1.8003 2.00000 227 -1.7893 2.00000 228 -1.7329 2.00000 229 -1.6865 2.00000 230 -1.6475 2.00000 231 -1.6034 2.00000 232 -1.6028 2.00000 233 -1.5742 2.00000 234 -1.5399 2.00000 235 -1.5088 2.00000 236 -1.4313 2.00000 237 -1.4245 2.00000 238 -1.3914 2.00000 239 -1.3807 2.00000 240 -1.3731 2.00000 241 -1.3499 2.00000 242 -1.3415 2.00000 243 -1.2742 2.00000 244 -1.2462 2.00000 245 -1.2057 2.00000 246 -1.1435 2.00000 247 -1.1396 2.00000 248 -1.1267 2.00000 249 -1.0628 2.00000 250 -1.0516 2.00000 251 -1.0267 2.00000 252 -1.0068 2.00000 253 -1.0008 2.00000 254 -0.9673 2.00000 255 -0.9498 2.00000 256 -0.9253 2.00000 257 -0.9027 2.00000 258 -0.8824 2.00000 259 -0.8753 2.00000 260 -0.8568 2.00000 261 -0.8478 2.00000 262 -0.8441 2.00000 263 -0.8128 2.00000 264 -0.8021 2.00000 265 -0.7676 2.00000 266 -0.7397 2.00000 267 -0.7255 2.00000 268 -0.7035 2.00000 269 -0.6994 2.00000 270 -0.6845 2.00000 271 -0.6801 2.00000 272 -0.6554 2.00000 273 -0.6365 2.00000 274 -0.6361 2.00000 275 -0.5409 2.00000 276 -0.5359 2.00000 277 -0.5325 2.00000 278 -0.5150 2.00000 279 -0.4867 2.00000 280 -0.4546 2.00000 281 4.4879 0.00000 282 5.3175 0.00000 283 5.7763 0.00000 284 6.1263 0.00000 285 6.1733 0.00000 286 6.5103 0.00000 287 6.5339 0.00000 288 6.5858 0.00000 289 6.6066 0.00000 290 6.6404 0.00000 291 7.0498 0.00000 292 7.0498 0.00000 293 7.1006 0.00000 294 7.1976 0.00000 295 7.2481 0.00000 296 7.3429 0.00000 297 7.4383 0.00000 298 7.4424 0.00000 299 7.5637 0.00000 300 7.5792 0.00000 301 7.6695 0.00000 302 7.6985 0.00000 303 7.7156 0.00000 304 7.7972 0.00000 305 7.8012 0.00000 306 7.8363 0.00000 307 7.9337 0.00000 308 7.9352 0.00000 309 7.9612 0.00000 310 7.9872 0.00000 311 8.0239 0.00000 312 8.0911 0.00000 313 8.0917 0.00000 314 8.1120 0.00000 315 8.1741 0.00000 316 8.2339 0.00000 317 8.2366 0.00000 318 8.2686 0.00000 319 8.2955 0.00000 320 8.3036 0.00000 321 8.3099 0.00000 322 8.3319 0.00000 323 8.3988 0.00000 324 8.4347 0.00000 325 8.4556 0.00000 326 8.4884 0.00000 327 8.5136 0.00000 328 8.5476 0.00000 329 8.5587 0.00000 330 8.6529 0.00000 331 8.6573 0.00000 332 8.6601 0.00000 333 8.7515 0.00000 334 8.7654 0.00000 335 8.8190 0.00000 336 8.8637 0.00000 337 8.8987 0.00000 338 8.9076 0.00000 339 8.9329 0.00000 340 8.9400 0.00000 341 8.9587 0.00000 342 9.0108 0.00000 343 9.0155 0.00000 344 9.0232 0.00000 345 9.1073 0.00000 346 9.1456 0.00000 347 9.1557 0.00000 348 9.1969 0.00000 349 9.2076 0.00000 350 9.2525 0.00000 351 9.2597 0.00000 352 9.3313 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9363 2.00000 2 -27.9363 2.00000 3 -27.6558 2.00000 4 -27.6558 2.00000 5 -27.5735 2.00000 6 -27.5735 2.00000 7 -27.5666 2.00000 8 -27.5666 2.00000 9 -23.3189 2.00000 10 -23.3107 2.00000 11 -23.2520 2.00000 12 -23.2471 2.00000 13 -23.1385 2.00000 14 -23.1301 2.00000 15 -23.0774 2.00000 16 -23.0727 2.00000 17 -20.6840 2.00000 18 -20.6733 2.00000 19 -20.2864 2.00000 20 -20.2724 2.00000 21 -19.8276 2.00000 22 -19.8273 2.00000 23 -19.7400 2.00000 24 -19.7380 2.00000 25 -19.7223 2.00000 26 -19.7180 2.00000 27 -19.7017 2.00000 28 -19.7001 2.00000 29 -19.6855 2.00000 30 -19.6549 2.00000 31 -19.6405 2.00000 32 -19.6294 2.00000 33 -19.5971 2.00000 34 -19.5797 2.00000 35 -19.4577 2.00000 36 -19.4357 2.00000 37 -19.3428 2.00000 38 -19.3180 2.00000 39 -19.1482 2.00000 40 -19.1281 2.00000 41 -19.1040 2.00000 42 -19.1026 2.00000 43 -19.0683 2.00000 44 -19.0528 2.00000 45 -19.0425 2.00000 46 -19.0226 2.00000 47 -19.0171 2.00000 48 -18.9928 2.00000 49 -18.9769 2.00000 50 -18.9629 2.00000 51 -18.9515 2.00000 52 -18.9487 2.00000 53 -18.9259 2.00000 54 -18.9047 2.00000 55 -18.8663 2.00000 56 -18.8562 2.00000 57 -18.8294 2.00000 58 -18.8260 2.00000 59 -18.7814 2.00000 60 -18.7753 2.00000 61 -18.7316 2.00000 62 -18.7260 2.00000 63 -13.4231 2.00000 64 -13.4228 2.00000 65 -13.0343 2.00000 66 -13.0335 2.00000 67 -12.9888 2.00000 68 -12.9878 2.00000 69 -12.8561 2.00000 70 -12.8549 2.00000 71 -11.4665 2.00000 72 -11.4658 2.00000 73 -11.4396 2.00000 74 -11.4385 2.00000 75 -11.4109 2.00000 76 -11.4107 2.00000 77 -11.1931 2.00000 78 -11.1930 2.00000 79 -11.1815 2.00000 80 -11.1813 2.00000 81 -11.1654 2.00000 82 -11.1643 2.00000 83 -11.1546 2.00000 84 -11.1534 2.00000 85 -11.1204 2.00000 86 -11.1203 2.00000 87 -11.0873 2.00000 88 -11.0871 2.00000 89 -11.0799 2.00000 90 -11.0794 2.00000 91 -11.0752 2.00000 92 -11.0748 2.00000 93 -11.0564 2.00000 94 -11.0563 2.00000 95 -9.4046 2.00000 96 -9.3065 2.00000 97 -9.1668 2.00000 98 -9.0842 2.00000 99 -8.9310 2.00000 100 -8.8339 2.00000 101 -8.7385 2.00000 102 -8.6510 2.00000 103 -8.5841 2.00000 104 -8.5415 2.00000 105 -8.2447 2.00000 106 -8.2189 2.00000 107 -7.8551 2.00000 108 -7.8496 2.00000 109 -7.7755 2.00000 110 -7.7078 2.00000 111 -7.6324 2.00000 112 -7.6131 2.00000 113 -7.5835 2.00000 114 -7.5416 2.00000 115 -7.5153 2.00000 116 -7.5024 2.00000 117 -7.4786 2.00000 118 -7.4572 2.00000 119 -7.4418 2.00000 120 -7.4168 2.00000 121 -7.3769 2.00000 122 -7.3501 2.00000 123 -7.2939 2.00000 124 -7.2588 2.00000 125 -6.9645 2.00000 126 -6.9498 2.00000 127 -6.8888 2.00000 128 -6.8870 2.00000 129 -6.6486 2.00000 130 -6.6484 2.00000 131 -6.6076 2.00000 132 -6.6036 2.00000 133 -6.5177 2.00000 134 -6.5162 2.00000 135 -6.4644 2.00000 136 -6.3852 2.00000 137 -6.3816 2.00000 138 -6.3425 2.00000 139 -6.2173 2.00000 140 -6.1875 2.00000 141 -6.1773 2.00000 142 -6.1520 2.00000 143 -6.0943 2.00000 144 -6.0934 2.00000 145 -5.9609 2.00000 146 -5.9168 2.00000 147 -5.7462 2.00000 148 -5.7098 2.00000 149 -5.6129 2.00000 150 -5.6038 2.00000 151 -5.4090 2.00000 152 -5.3301 2.00000 153 -5.3078 2.00000 154 -5.3043 2.00000 155 -4.9312 2.00000 156 -4.9295 2.00000 157 -4.8179 2.00000 158 -4.7611 2.00000 159 -4.6619 2.00000 160 -4.5478 2.00000 161 -4.4966 2.00000 162 -4.4813 2.00000 163 -4.4400 2.00000 164 -4.3247 2.00000 165 -4.2303 2.00000 166 -4.1990 2.00000 167 -4.1107 2.00000 168 -4.0186 2.00000 169 -3.9259 2.00000 170 -3.7939 2.00000 171 -3.5898 2.00000 172 -3.5752 2.00000 173 -3.5240 2.00000 174 -3.5090 2.00000 175 -3.4506 2.00000 176 -3.4327 2.00000 177 -3.4057 2.00000 178 -3.3896 2.00000 179 -3.3434 2.00000 180 -3.3333 2.00000 181 -3.2260 2.00000 182 -3.2172 2.00000 183 -3.1848 2.00000 184 -3.1702 2.00000 185 -3.1509 2.00000 186 -3.1396 2.00000 187 -3.1123 2.00000 188 -3.1103 2.00000 189 -3.0597 2.00000 190 -3.0525 2.00000 191 -2.9696 2.00000 192 -2.9462 2.00000 193 -2.9426 2.00000 194 -2.9172 2.00000 195 -2.8872 2.00000 196 -2.8715 2.00000 197 -2.8609 2.00000 198 -2.8327 2.00000 199 -2.7932 2.00000 200 -2.7398 2.00000 201 -2.6663 2.00000 202 -2.6644 2.00000 203 -2.5824 2.00000 204 -2.5674 2.00000 205 -2.5391 2.00000 206 -2.5328 2.00000 207 -2.4721 2.00000 208 -2.4584 2.00000 209 -2.4084 2.00000 210 -2.3815 2.00000 211 -2.3526 2.00000 212 -2.3271 2.00000 213 -2.3129 2.00000 214 -2.3104 2.00000 215 -2.2860 2.00000 216 -2.2707 2.00000 217 -2.2035 2.00000 218 -2.1941 2.00000 219 -2.1106 2.00000 220 -2.0819 2.00000 221 -2.0744 2.00000 222 -2.0641 2.00000 223 -2.0045 2.00000 224 -1.8836 2.00000 225 -1.8228 2.00000 226 -1.7960 2.00000 227 -1.7630 2.00000 228 -1.7578 2.00000 229 -1.6593 2.00000 230 -1.6586 2.00000 231 -1.6080 2.00000 232 -1.5959 2.00000 233 -1.5688 2.00000 234 -1.5411 2.00000 235 -1.5024 2.00000 236 -1.4599 2.00000 237 -1.4156 2.00000 238 -1.3956 2.00000 239 -1.3877 2.00000 240 -1.3601 2.00000 241 -1.3525 2.00000 242 -1.3385 2.00000 243 -1.2742 2.00000 244 -1.2604 2.00000 245 -1.2188 2.00000 246 -1.1540 2.00000 247 -1.1174 2.00000 248 -1.1131 2.00000 249 -1.0486 2.00000 250 -1.0428 2.00000 251 -1.0266 2.00000 252 -1.0264 2.00000 253 -0.9875 2.00000 254 -0.9856 2.00000 255 -0.9440 2.00000 256 -0.9363 2.00000 257 -0.9062 2.00000 258 -0.8913 2.00000 259 -0.8758 2.00000 260 -0.8715 2.00000 261 -0.8449 2.00000 262 -0.8168 2.00000 263 -0.8032 2.00000 264 -0.7793 2.00000 265 -0.7566 2.00000 266 -0.7402 2.00000 267 -0.7313 2.00000 268 -0.7207 2.00000 269 -0.7039 2.00000 270 -0.6921 2.00000 271 -0.6758 2.00000 272 -0.6645 2.00000 273 -0.6369 2.00000 274 -0.6310 2.00000 275 -0.5870 2.00000 276 -0.5255 2.00000 277 -0.5248 2.00000 278 -0.4998 2.00000 279 -0.4734 2.00000 280 -0.4712 2.00000 281 4.8198 0.00000 282 4.9028 0.00000 283 5.8584 0.00000 284 5.9792 0.00000 285 6.1621 0.00000 286 6.3475 0.00000 287 6.5179 0.00000 288 6.6046 0.00000 289 6.7475 0.00000 290 6.9235 0.00000 291 6.9427 0.00000 292 7.0446 0.00000 293 7.2093 0.00000 294 7.2110 0.00000 295 7.3118 0.00000 296 7.3287 0.00000 297 7.4047 0.00000 298 7.5041 0.00000 299 7.5410 0.00000 300 7.6142 0.00000 301 7.6412 0.00000 302 7.6765 0.00000 303 7.7164 0.00000 304 7.7615 0.00000 305 7.8164 0.00000 306 7.8199 0.00000 307 7.8694 0.00000 308 7.9289 0.00000 309 7.9526 0.00000 310 7.9691 0.00000 311 8.0176 0.00000 312 8.0518 0.00000 313 8.0818 0.00000 314 8.1424 0.00000 315 8.1678 0.00000 316 8.1804 0.00000 317 8.2079 0.00000 318 8.2622 0.00000 319 8.2795 0.00000 320 8.2829 0.00000 321 8.3270 0.00000 322 8.3479 0.00000 323 8.4283 0.00000 324 8.4446 0.00000 325 8.4760 0.00000 326 8.5338 0.00000 327 8.5520 0.00000 328 8.6000 0.00000 329 8.6089 0.00000 330 8.6611 0.00000 331 8.6690 0.00000 332 8.6909 0.00000 333 8.7581 0.00000 334 8.7659 0.00000 335 8.7953 0.00000 336 8.8115 0.00000 337 8.8828 0.00000 338 8.8851 0.00000 339 8.8948 0.00000 340 8.9147 0.00000 341 8.9318 0.00000 342 8.9490 0.00000 343 9.0001 0.00000 344 9.0778 0.00000 345 9.0997 0.00000 346 9.1043 0.00000 347 9.1687 0.00000 348 9.1859 0.00000 349 9.2283 0.00000 350 9.2650 0.00000 351 9.3022 0.00000 352 9.3402 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9363 2.00000 2 -27.9363 2.00000 3 -27.6558 2.00000 4 -27.6558 2.00000 5 -27.5736 2.00000 6 -27.5735 2.00000 7 -27.5666 2.00000 8 -27.5666 2.00000 9 -23.3179 2.00000 10 -23.3116 2.00000 11 -23.2531 2.00000 12 -23.2460 2.00000 13 -23.1391 2.00000 14 -23.1295 2.00000 15 -23.0769 2.00000 16 -23.0734 2.00000 17 -20.6840 2.00000 18 -20.6733 2.00000 19 -20.2864 2.00000 20 -20.2724 2.00000 21 -19.8278 2.00000 22 -19.8270 2.00000 23 -19.7403 2.00000 24 -19.7359 2.00000 25 -19.7207 2.00000 26 -19.7184 2.00000 27 -19.7097 2.00000 28 -19.6994 2.00000 29 -19.6874 2.00000 30 -19.6430 2.00000 31 -19.6375 2.00000 32 -19.6340 2.00000 33 -19.6084 2.00000 34 -19.5723 2.00000 35 -19.4581 2.00000 36 -19.4364 2.00000 37 -19.3423 2.00000 38 -19.3185 2.00000 39 -19.1463 2.00000 40 -19.1327 2.00000 41 -19.1081 2.00000 42 -19.0983 2.00000 43 -19.0686 2.00000 44 -19.0438 2.00000 45 -19.0397 2.00000 46 -19.0349 2.00000 47 -19.0140 2.00000 48 -18.9913 2.00000 49 -18.9773 2.00000 50 -18.9626 2.00000 51 -18.9595 2.00000 52 -18.9352 2.00000 53 -18.9338 2.00000 54 -18.9042 2.00000 55 -18.8642 2.00000 56 -18.8575 2.00000 57 -18.8303 2.00000 58 -18.8255 2.00000 59 -18.7805 2.00000 60 -18.7761 2.00000 61 -18.7325 2.00000 62 -18.7253 2.00000 63 -13.4237 2.00000 64 -13.4222 2.00000 65 -13.0351 2.00000 66 -13.0328 2.00000 67 -12.9887 2.00000 68 -12.9877 2.00000 69 -12.8567 2.00000 70 -12.8542 2.00000 71 -11.4669 2.00000 72 -11.4657 2.00000 73 -11.4393 2.00000 74 -11.4388 2.00000 75 -11.4108 2.00000 76 -11.4108 2.00000 77 -11.1947 2.00000 78 -11.1913 2.00000 79 -11.1809 2.00000 80 -11.1776 2.00000 81 -11.1729 2.00000 82 -11.1611 2.00000 83 -11.1589 2.00000 84 -11.1495 2.00000 85 -11.1210 2.00000 86 -11.1209 2.00000 87 -11.0886 2.00000 88 -11.0850 2.00000 89 -11.0817 2.00000 90 -11.0783 2.00000 91 -11.0783 2.00000 92 -11.0713 2.00000 93 -11.0565 2.00000 94 -11.0565 2.00000 95 -9.4328 2.00000 96 -9.2343 2.00000 97 -9.1778 2.00000 98 -9.0507 2.00000 99 -9.0054 2.00000 100 -8.8407 2.00000 101 -8.7935 2.00000 102 -8.5841 2.00000 103 -8.5597 2.00000 104 -8.5552 2.00000 105 -8.2453 2.00000 106 -8.2205 2.00000 107 -7.8561 2.00000 108 -7.8488 2.00000 109 -7.7789 2.00000 110 -7.7192 2.00000 111 -7.6026 2.00000 112 -7.5771 2.00000 113 -7.5685 2.00000 114 -7.5639 2.00000 115 -7.5374 2.00000 116 -7.5016 2.00000 117 -7.4800 2.00000 118 -7.4778 2.00000 119 -7.4241 2.00000 120 -7.4202 2.00000 121 -7.4044 2.00000 122 -7.3634 2.00000 123 -7.3074 2.00000 124 -7.2481 2.00000 125 -6.9759 2.00000 126 -6.8942 2.00000 127 -6.8838 2.00000 128 -6.8703 2.00000 129 -6.7393 2.00000 130 -6.6911 2.00000 131 -6.5574 2.00000 132 -6.5566 2.00000 133 -6.5392 2.00000 134 -6.4782 2.00000 135 -6.4538 2.00000 136 -6.3984 2.00000 137 -6.3977 2.00000 138 -6.3517 2.00000 139 -6.2279 2.00000 140 -6.1805 2.00000 141 -6.1750 2.00000 142 -6.1432 2.00000 143 -6.1033 2.00000 144 -6.0874 2.00000 145 -5.9751 2.00000 146 -5.9006 2.00000 147 -5.7343 2.00000 148 -5.7228 2.00000 149 -5.6119 2.00000 150 -5.5988 2.00000 151 -5.4087 2.00000 152 -5.3602 2.00000 153 -5.3285 2.00000 154 -5.2524 2.00000 155 -4.9498 2.00000 156 -4.9117 2.00000 157 -4.7894 2.00000 158 -4.7411 2.00000 159 -4.7242 2.00000 160 -4.5562 2.00000 161 -4.5061 2.00000 162 -4.4676 2.00000 163 -4.4295 2.00000 164 -4.3149 2.00000 165 -4.2407 2.00000 166 -4.2038 2.00000 167 -4.1231 2.00000 168 -4.0072 2.00000 169 -3.9325 2.00000 170 -3.7742 2.00000 171 -3.6160 2.00000 172 -3.6058 2.00000 173 -3.5486 2.00000 174 -3.4514 2.00000 175 -3.4463 2.00000 176 -3.4409 2.00000 177 -3.4118 2.00000 178 -3.4027 2.00000 179 -3.3570 2.00000 180 -3.3241 2.00000 181 -3.2177 2.00000 182 -3.2125 2.00000 183 -3.1925 2.00000 184 -3.1876 2.00000 185 -3.1668 2.00000 186 -3.1055 2.00000 187 -3.1014 2.00000 188 -3.0778 2.00000 189 -3.0628 2.00000 190 -3.0482 2.00000 191 -2.9551 2.00000 192 -2.9536 2.00000 193 -2.9464 2.00000 194 -2.8906 2.00000 195 -2.8851 2.00000 196 -2.8713 2.00000 197 -2.8689 2.00000 198 -2.8497 2.00000 199 -2.7588 2.00000 200 -2.7496 2.00000 201 -2.6715 2.00000 202 -2.5891 2.00000 203 -2.5822 2.00000 204 -2.5691 2.00000 205 -2.5512 2.00000 206 -2.5483 2.00000 207 -2.5465 2.00000 208 -2.4332 2.00000 209 -2.4043 2.00000 210 -2.3812 2.00000 211 -2.3801 2.00000 212 -2.3467 2.00000 213 -2.3236 2.00000 214 -2.2995 2.00000 215 -2.2770 2.00000 216 -2.2445 2.00000 217 -2.2277 2.00000 218 -2.1738 2.00000 219 -2.1143 2.00000 220 -2.1062 2.00000 221 -2.0609 2.00000 222 -2.0474 2.00000 223 -2.0279 2.00000 224 -1.8653 2.00000 225 -1.8414 2.00000 226 -1.8140 2.00000 227 -1.7632 2.00000 228 -1.7314 2.00000 229 -1.6749 2.00000 230 -1.6423 2.00000 231 -1.6064 2.00000 232 -1.5986 2.00000 233 -1.5606 2.00000 234 -1.5313 2.00000 235 -1.5126 2.00000 236 -1.4438 2.00000 237 -1.4377 2.00000 238 -1.3886 2.00000 239 -1.3884 2.00000 240 -1.3753 2.00000 241 -1.3461 2.00000 242 -1.3361 2.00000 243 -1.3118 2.00000 244 -1.2649 2.00000 245 -1.2276 2.00000 246 -1.1516 2.00000 247 -1.1032 2.00000 248 -1.0805 2.00000 249 -1.0454 2.00000 250 -1.0389 2.00000 251 -1.0265 2.00000 252 -1.0227 2.00000 253 -1.0120 2.00000 254 -1.0096 2.00000 255 -0.9442 2.00000 256 -0.9081 2.00000 257 -0.9000 2.00000 258 -0.8815 2.00000 259 -0.8662 2.00000 260 -0.8488 2.00000 261 -0.8297 2.00000 262 -0.8195 2.00000 263 -0.8079 2.00000 264 -0.7964 2.00000 265 -0.7664 2.00000 266 -0.7413 2.00000 267 -0.7389 2.00000 268 -0.7383 2.00000 269 -0.7332 2.00000 270 -0.6863 2.00000 271 -0.6746 2.00000 272 -0.6454 2.00000 273 -0.6409 2.00000 274 -0.6266 2.00000 275 -0.5683 2.00000 276 -0.5674 2.00000 277 -0.5266 2.00000 278 -0.5049 2.00000 279 -0.4724 2.00000 280 -0.4447 2.00000 281 4.9399 0.00000 282 5.0840 0.00000 283 5.2883 0.00000 284 6.1071 0.00000 285 6.1486 0.00000 286 6.4639 0.00000 287 6.5236 0.00000 288 6.5353 0.00000 289 6.7325 0.00000 290 6.8071 0.00000 291 7.1059 0.00000 292 7.1314 0.00000 293 7.1874 0.00000 294 7.2207 0.00000 295 7.3210 0.00000 296 7.4286 0.00000 297 7.4921 0.00000 298 7.5036 0.00000 299 7.5041 0.00000 300 7.6184 0.00000 301 7.6269 0.00000 302 7.6580 0.00000 303 7.7616 0.00000 304 7.8038 0.00000 305 7.8144 0.00000 306 7.8301 0.00000 307 7.8553 0.00000 308 7.9017 0.00000 309 7.9211 0.00000 310 7.9693 0.00000 311 7.9731 0.00000 312 8.0322 0.00000 313 8.1091 0.00000 314 8.1105 0.00000 315 8.1416 0.00000 316 8.1914 0.00000 317 8.2498 0.00000 318 8.2668 0.00000 319 8.2990 0.00000 320 8.3044 0.00000 321 8.3234 0.00000 322 8.3980 0.00000 323 8.4328 0.00000 324 8.4561 0.00000 325 8.4575 0.00000 326 8.4888 0.00000 327 8.5317 0.00000 328 8.5768 0.00000 329 8.6002 0.00000 330 8.6042 0.00000 331 8.6206 0.00000 332 8.6786 0.00000 333 8.7576 0.00000 334 8.7732 0.00000 335 8.7748 0.00000 336 8.8140 0.00000 337 8.8291 0.00000 338 8.8659 0.00000 339 8.8794 0.00000 340 8.9777 0.00000 341 8.9836 0.00000 342 8.9863 0.00000 343 9.0215 0.00000 344 9.0302 0.00000 345 9.0335 0.00000 346 9.0754 0.00000 347 9.1269 0.00000 348 9.2324 0.00000 349 9.2438 0.00000 350 9.2486 0.00000 351 9.2628 0.00000 352 9.3141 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9363 2.00000 2 -27.9363 2.00000 3 -27.6558 2.00000 4 -27.6558 2.00000 5 -27.5735 2.00000 6 -27.5735 2.00000 7 -27.5667 2.00000 8 -27.5666 2.00000 9 -23.3193 2.00000 10 -23.3091 2.00000 11 -23.2507 2.00000 12 -23.2478 2.00000 13 -23.1384 2.00000 14 -23.1312 2.00000 15 -23.0783 2.00000 16 -23.0722 2.00000 17 -20.6798 2.00000 18 -20.6774 2.00000 19 -20.2806 2.00000 20 -20.2783 2.00000 21 -19.8320 2.00000 22 -19.8251 2.00000 23 -19.7484 2.00000 24 -19.7400 2.00000 25 -19.7358 2.00000 26 -19.7180 2.00000 27 -19.7036 2.00000 28 -19.6880 2.00000 29 -19.6623 2.00000 30 -19.6579 2.00000 31 -19.6539 2.00000 32 -19.6051 2.00000 33 -19.5976 2.00000 34 -19.5869 2.00000 35 -19.4886 2.00000 36 -19.4008 2.00000 37 -19.3572 2.00000 38 -19.2985 2.00000 39 -19.1444 2.00000 40 -19.1217 2.00000 41 -19.1103 2.00000 42 -19.1052 2.00000 43 -19.0696 2.00000 44 -19.0477 2.00000 45 -19.0381 2.00000 46 -19.0368 2.00000 47 -19.0183 2.00000 48 -18.9897 2.00000 49 -18.9815 2.00000 50 -18.9692 2.00000 51 -18.9512 2.00000 52 -18.9458 2.00000 53 -18.9266 2.00000 54 -18.9048 2.00000 55 -18.8658 2.00000 56 -18.8598 2.00000 57 -18.8329 2.00000 58 -18.8243 2.00000 59 -18.7809 2.00000 60 -18.7738 2.00000 61 -18.7303 2.00000 62 -18.7260 2.00000 63 -13.4277 2.00000 64 -13.4276 2.00000 65 -13.0278 2.00000 66 -13.0255 2.00000 67 -12.9884 2.00000 68 -12.9873 2.00000 69 -12.8563 2.00000 70 -12.8545 2.00000 71 -11.4679 2.00000 72 -11.4668 2.00000 73 -11.4401 2.00000 74 -11.4386 2.00000 75 -11.4150 2.00000 76 -11.4145 2.00000 77 -11.1939 2.00000 78 -11.1894 2.00000 79 -11.1812 2.00000 80 -11.1776 2.00000 81 -11.1712 2.00000 82 -11.1611 2.00000 83 -11.1599 2.00000 84 -11.1495 2.00000 85 -11.1211 2.00000 86 -11.1200 2.00000 87 -11.0887 2.00000 88 -11.0854 2.00000 89 -11.0820 2.00000 90 -11.0794 2.00000 91 -11.0761 2.00000 92 -11.0722 2.00000 93 -11.0564 2.00000 94 -11.0554 2.00000 95 -9.3434 2.00000 96 -9.1606 2.00000 97 -9.1397 2.00000 98 -9.0969 2.00000 99 -8.9403 2.00000 100 -8.9029 2.00000 101 -8.8885 2.00000 102 -8.7404 2.00000 103 -8.5775 2.00000 104 -8.5612 2.00000 105 -8.2382 2.00000 106 -8.2350 2.00000 107 -7.8518 2.00000 108 -7.8481 2.00000 109 -7.7650 2.00000 110 -7.7243 2.00000 111 -7.6351 2.00000 112 -7.5919 2.00000 113 -7.5783 2.00000 114 -7.5291 2.00000 115 -7.5242 2.00000 116 -7.4928 2.00000 117 -7.4747 2.00000 118 -7.4529 2.00000 119 -7.4412 2.00000 120 -7.4035 2.00000 121 -7.3522 2.00000 122 -7.3367 2.00000 123 -7.3263 2.00000 124 -7.2459 2.00000 125 -7.0077 2.00000 126 -6.9514 2.00000 127 -6.8317 2.00000 128 -6.7855 2.00000 129 -6.6862 2.00000 130 -6.6817 2.00000 131 -6.5942 2.00000 132 -6.5740 2.00000 133 -6.5209 2.00000 134 -6.4582 2.00000 135 -6.4411 2.00000 136 -6.3840 2.00000 137 -6.3162 2.00000 138 -6.2932 2.00000 139 -6.2896 2.00000 140 -6.2639 2.00000 141 -6.2539 2.00000 142 -6.1457 2.00000 143 -6.1189 2.00000 144 -6.1172 2.00000 145 -5.9340 2.00000 146 -5.9302 2.00000 147 -5.7603 2.00000 148 -5.6864 2.00000 149 -5.6363 2.00000 150 -5.6021 2.00000 151 -5.4208 2.00000 152 -5.3185 2.00000 153 -5.2660 2.00000 154 -5.2631 2.00000 155 -4.9923 2.00000 156 -4.9214 2.00000 157 -4.8340 2.00000 158 -4.7189 2.00000 159 -4.6614 2.00000 160 -4.6018 2.00000 161 -4.5051 2.00000 162 -4.4335 2.00000 163 -4.4299 2.00000 164 -4.3201 2.00000 165 -4.2557 2.00000 166 -4.1879 2.00000 167 -4.1318 2.00000 168 -3.9818 2.00000 169 -3.9017 2.00000 170 -3.8456 2.00000 171 -3.6277 2.00000 172 -3.5683 2.00000 173 -3.5409 2.00000 174 -3.4987 2.00000 175 -3.4501 2.00000 176 -3.4110 2.00000 177 -3.4033 2.00000 178 -3.3687 2.00000 179 -3.3599 2.00000 180 -3.3347 2.00000 181 -3.1967 2.00000 182 -3.1757 2.00000 183 -3.1687 2.00000 184 -3.1400 2.00000 185 -3.1275 2.00000 186 -3.1036 2.00000 187 -3.0726 2.00000 188 -3.0675 2.00000 189 -3.0653 2.00000 190 -3.0623 2.00000 191 -3.0309 2.00000 192 -2.9759 2.00000 193 -2.9705 2.00000 194 -2.9418 2.00000 195 -2.8807 2.00000 196 -2.8406 2.00000 197 -2.8137 2.00000 198 -2.8033 2.00000 199 -2.7988 2.00000 200 -2.7255 2.00000 201 -2.6906 2.00000 202 -2.6708 2.00000 203 -2.6095 2.00000 204 -2.6071 2.00000 205 -2.5913 2.00000 206 -2.5527 2.00000 207 -2.5284 2.00000 208 -2.5176 2.00000 209 -2.4402 2.00000 210 -2.4241 2.00000 211 -2.3883 2.00000 212 -2.3749 2.00000 213 -2.2728 2.00000 214 -2.2467 2.00000 215 -2.2440 2.00000 216 -2.2284 2.00000 217 -2.1979 2.00000 218 -2.1506 2.00000 219 -2.1051 2.00000 220 -2.0571 2.00000 221 -2.0220 2.00000 222 -2.0067 2.00000 223 -1.8829 2.00000 224 -1.8196 2.00000 225 -1.8178 2.00000 226 -1.8000 2.00000 227 -1.7968 2.00000 228 -1.7686 2.00000 229 -1.6846 2.00000 230 -1.6789 2.00000 231 -1.5952 2.00000 232 -1.5885 2.00000 233 -1.5809 2.00000 234 -1.5579 2.00000 235 -1.5564 2.00000 236 -1.5024 2.00000 237 -1.4909 2.00000 238 -1.4891 2.00000 239 -1.3761 2.00000 240 -1.3576 2.00000 241 -1.3455 2.00000 242 -1.3409 2.00000 243 -1.2508 2.00000 244 -1.2384 2.00000 245 -1.1616 2.00000 246 -1.1500 2.00000 247 -1.1217 2.00000 248 -1.1076 2.00000 249 -1.0942 2.00000 250 -1.0289 2.00000 251 -1.0222 2.00000 252 -1.0161 2.00000 253 -0.9947 2.00000 254 -0.9609 2.00000 255 -0.9588 2.00000 256 -0.9464 2.00000 257 -0.9168 2.00000 258 -0.8937 2.00000 259 -0.8931 2.00000 260 -0.8852 2.00000 261 -0.8482 2.00000 262 -0.8040 2.00000 263 -0.7992 2.00000 264 -0.7939 2.00000 265 -0.7818 2.00000 266 -0.7672 2.00000 267 -0.7432 2.00000 268 -0.7432 2.00000 269 -0.7176 2.00000 270 -0.7105 2.00000 271 -0.7046 2.00000 272 -0.6692 2.00000 273 -0.6490 2.00000 274 -0.5961 2.00000 275 -0.5383 2.00000 276 -0.5379 2.00000 277 -0.5319 2.00000 278 -0.5147 2.00000 279 -0.4726 2.00000 280 -0.4509 2.00000 281 5.0296 0.00000 282 5.0922 0.00000 283 5.8243 0.00000 284 5.9760 0.00000 285 6.1362 0.00000 286 6.1450 0.00000 287 6.5498 0.00000 288 6.6729 0.00000 289 6.7040 0.00000 290 6.9538 0.00000 291 6.9596 0.00000 292 7.0291 0.00000 293 7.0806 0.00000 294 7.0995 0.00000 295 7.3175 0.00000 296 7.3376 0.00000 297 7.3464 0.00000 298 7.4791 0.00000 299 7.4875 0.00000 300 7.5596 0.00000 301 7.5701 0.00000 302 7.6375 0.00000 303 7.7020 0.00000 304 7.7405 0.00000 305 7.7719 0.00000 306 7.8002 0.00000 307 7.8593 0.00000 308 7.9060 0.00000 309 7.9769 0.00000 310 8.0366 0.00000 311 8.0452 0.00000 312 8.0685 0.00000 313 8.0747 0.00000 314 8.0958 0.00000 315 8.1064 0.00000 316 8.1750 0.00000 317 8.1943 0.00000 318 8.2433 0.00000 319 8.2680 0.00000 320 8.3679 0.00000 321 8.4145 0.00000 322 8.4183 0.00000 323 8.4287 0.00000 324 8.5006 0.00000 325 8.5110 0.00000 326 8.5172 0.00000 327 8.5654 0.00000 328 8.5782 0.00000 329 8.5931 0.00000 330 8.6896 0.00000 331 8.7099 0.00000 332 8.7244 0.00000 333 8.7500 0.00000 334 8.7861 0.00000 335 8.8373 0.00000 336 8.8404 0.00000 337 8.8615 0.00000 338 8.8818 0.00000 339 8.9379 0.00000 340 8.9570 0.00000 341 9.0056 0.00000 342 9.0216 0.00000 343 9.0553 0.00000 344 9.1235 0.00000 345 9.1341 0.00000 346 9.1354 0.00000 347 9.1500 0.00000 348 9.2058 0.00000 349 9.2401 0.00000 350 9.2722 0.00000 351 9.2940 0.00000 352 9.3139 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9363 2.00000 2 -27.9363 2.00000 3 -27.6558 2.00000 4 -27.6558 2.00000 5 -27.5735 2.00000 6 -27.5735 2.00000 7 -27.5667 2.00000 8 -27.5666 2.00000 9 -23.3185 2.00000 10 -23.3102 2.00000 11 -23.2518 2.00000 12 -23.2468 2.00000 13 -23.1391 2.00000 14 -23.1306 2.00000 15 -23.0777 2.00000 16 -23.0729 2.00000 17 -20.6800 2.00000 18 -20.6776 2.00000 19 -20.2807 2.00000 20 -20.2784 2.00000 21 -19.8301 2.00000 22 -19.8285 2.00000 23 -19.7424 2.00000 24 -19.7405 2.00000 25 -19.7312 2.00000 26 -19.7220 2.00000 27 -19.7059 2.00000 28 -19.6943 2.00000 29 -19.6740 2.00000 30 -19.6502 2.00000 31 -19.6387 2.00000 32 -19.6147 2.00000 33 -19.6012 2.00000 34 -19.5840 2.00000 35 -19.4862 2.00000 36 -19.4014 2.00000 37 -19.3580 2.00000 38 -19.2977 2.00000 39 -19.1434 2.00000 40 -19.1274 2.00000 41 -19.1079 2.00000 42 -19.1064 2.00000 43 -19.0670 2.00000 44 -19.0469 2.00000 45 -19.0415 2.00000 46 -19.0383 2.00000 47 -19.0135 2.00000 48 -18.9897 2.00000 49 -18.9806 2.00000 50 -18.9715 2.00000 51 -18.9499 2.00000 52 -18.9449 2.00000 53 -18.9297 2.00000 54 -18.9039 2.00000 55 -18.8679 2.00000 56 -18.8580 2.00000 57 -18.8304 2.00000 58 -18.8268 2.00000 59 -18.7807 2.00000 60 -18.7746 2.00000 61 -18.7310 2.00000 62 -18.7255 2.00000 63 -13.4280 2.00000 64 -13.4273 2.00000 65 -13.0272 2.00000 66 -13.0262 2.00000 67 -12.9881 2.00000 68 -12.9875 2.00000 69 -12.8555 2.00000 70 -12.8551 2.00000 71 -11.4678 2.00000 72 -11.4672 2.00000 73 -11.4399 2.00000 74 -11.4388 2.00000 75 -11.4149 2.00000 76 -11.4145 2.00000 77 -11.1917 2.00000 78 -11.1916 2.00000 79 -11.1812 2.00000 80 -11.1807 2.00000 81 -11.1658 2.00000 82 -11.1647 2.00000 83 -11.1554 2.00000 84 -11.1540 2.00000 85 -11.1203 2.00000 86 -11.1203 2.00000 87 -11.0876 2.00000 88 -11.0872 2.00000 89 -11.0803 2.00000 90 -11.0802 2.00000 91 -11.0745 2.00000 92 -11.0744 2.00000 93 -11.0559 2.00000 94 -11.0556 2.00000 95 -9.3472 2.00000 96 -9.1367 2.00000 97 -9.1352 2.00000 98 -9.1107 2.00000 99 -8.9294 2.00000 100 -8.9164 2.00000 101 -8.9029 2.00000 102 -8.7333 2.00000 103 -8.5772 2.00000 104 -8.5624 2.00000 105 -8.2377 2.00000 106 -8.2340 2.00000 107 -7.8509 2.00000 108 -7.8489 2.00000 109 -7.7469 2.00000 110 -7.7426 2.00000 111 -7.6225 2.00000 112 -7.6120 2.00000 113 -7.5791 2.00000 114 -7.5241 2.00000 115 -7.5173 2.00000 116 -7.4696 2.00000 117 -7.4690 2.00000 118 -7.4585 2.00000 119 -7.4363 2.00000 120 -7.4269 2.00000 121 -7.3686 2.00000 122 -7.3408 2.00000 123 -7.3288 2.00000 124 -7.2346 2.00000 125 -7.0109 2.00000 126 -6.9736 2.00000 127 -6.8262 2.00000 128 -6.7862 2.00000 129 -6.6796 2.00000 130 -6.6307 2.00000 131 -6.6036 2.00000 132 -6.5946 2.00000 133 -6.4974 2.00000 134 -6.4894 2.00000 135 -6.4485 2.00000 136 -6.3970 2.00000 137 -6.3060 2.00000 138 -6.2992 2.00000 139 -6.2937 2.00000 140 -6.2599 2.00000 141 -6.2171 2.00000 142 -6.1448 2.00000 143 -6.1418 2.00000 144 -6.1192 2.00000 145 -5.9513 2.00000 146 -5.9155 2.00000 147 -5.7372 2.00000 148 -5.7057 2.00000 149 -5.6351 2.00000 150 -5.5863 2.00000 151 -5.4208 2.00000 152 -5.3206 2.00000 153 -5.2830 2.00000 154 -5.2624 2.00000 155 -4.9607 2.00000 156 -4.9589 2.00000 157 -4.7987 2.00000 158 -4.7503 2.00000 159 -4.6768 2.00000 160 -4.5348 2.00000 161 -4.5025 2.00000 162 -4.4977 2.00000 163 -4.4208 2.00000 164 -4.3258 2.00000 165 -4.2554 2.00000 166 -4.1885 2.00000 167 -4.1254 2.00000 168 -3.9898 2.00000 169 -3.8998 2.00000 170 -3.8500 2.00000 171 -3.6268 2.00000 172 -3.5731 2.00000 173 -3.5664 2.00000 174 -3.4433 2.00000 175 -3.4372 2.00000 176 -3.4364 2.00000 177 -3.4041 2.00000 178 -3.3816 2.00000 179 -3.3589 2.00000 180 -3.3270 2.00000 181 -3.1938 2.00000 182 -3.1793 2.00000 183 -3.1504 2.00000 184 -3.1312 2.00000 185 -3.1201 2.00000 186 -3.0929 2.00000 187 -3.0911 2.00000 188 -3.0710 2.00000 189 -3.0570 2.00000 190 -3.0556 2.00000 191 -3.0492 2.00000 192 -3.0081 2.00000 193 -2.9955 2.00000 194 -2.8986 2.00000 195 -2.8510 2.00000 196 -2.8461 2.00000 197 -2.8262 2.00000 198 -2.8005 2.00000 199 -2.7604 2.00000 200 -2.7327 2.00000 201 -2.6774 2.00000 202 -2.6704 2.00000 203 -2.6575 2.00000 204 -2.6317 2.00000 205 -2.5903 2.00000 206 -2.5657 2.00000 207 -2.5411 2.00000 208 -2.5327 2.00000 209 -2.3983 2.00000 210 -2.3860 2.00000 211 -2.3739 2.00000 212 -2.3317 2.00000 213 -2.3119 2.00000 214 -2.2682 2.00000 215 -2.2525 2.00000 216 -2.2374 2.00000 217 -2.1698 2.00000 218 -2.1648 2.00000 219 -2.1249 2.00000 220 -2.0721 2.00000 221 -2.0188 2.00000 222 -1.9854 2.00000 223 -1.8941 2.00000 224 -1.8274 2.00000 225 -1.8190 2.00000 226 -1.8102 2.00000 227 -1.7934 2.00000 228 -1.7685 2.00000 229 -1.6945 2.00000 230 -1.6555 2.00000 231 -1.6075 2.00000 232 -1.5892 2.00000 233 -1.5860 2.00000 234 -1.5402 2.00000 235 -1.5310 2.00000 236 -1.5172 2.00000 237 -1.4961 2.00000 238 -1.4938 2.00000 239 -1.3683 2.00000 240 -1.3600 2.00000 241 -1.3536 2.00000 242 -1.3453 2.00000 243 -1.2511 2.00000 244 -1.2467 2.00000 245 -1.1786 2.00000 246 -1.1539 2.00000 247 -1.1170 2.00000 248 -1.0782 2.00000 249 -1.0563 2.00000 250 -1.0430 2.00000 251 -1.0392 2.00000 252 -1.0125 2.00000 253 -1.0114 2.00000 254 -0.9893 2.00000 255 -0.9494 2.00000 256 -0.9323 2.00000 257 -0.9113 2.00000 258 -0.9072 2.00000 259 -0.8810 2.00000 260 -0.8511 2.00000 261 -0.8483 2.00000 262 -0.8180 2.00000 263 -0.8040 2.00000 264 -0.7885 2.00000 265 -0.7762 2.00000 266 -0.7713 2.00000 267 -0.7514 2.00000 268 -0.7301 2.00000 269 -0.7134 2.00000 270 -0.7042 2.00000 271 -0.6944 2.00000 272 -0.6927 2.00000 273 -0.6351 2.00000 274 -0.6315 2.00000 275 -0.5722 2.00000 276 -0.5336 2.00000 277 -0.5097 2.00000 278 -0.5007 2.00000 279 -0.4687 2.00000 280 -0.4635 2.00000 281 5.1446 0.00000 282 5.2010 0.00000 283 5.6120 0.00000 284 5.7424 0.00000 285 6.2795 0.00000 286 6.3216 0.00000 287 6.3907 0.00000 288 6.4448 0.00000 289 6.7947 0.00000 290 6.8731 0.00000 291 6.9492 0.00000 292 7.0666 0.00000 293 7.1783 0.00000 294 7.2656 0.00000 295 7.3070 0.00000 296 7.3670 0.00000 297 7.3988 0.00000 298 7.4446 0.00000 299 7.4916 0.00000 300 7.5922 0.00000 301 7.5991 0.00000 302 7.6040 0.00000 303 7.6807 0.00000 304 7.7974 0.00000 305 7.7995 0.00000 306 7.8466 0.00000 307 7.8781 0.00000 308 7.9402 0.00000 309 7.9622 0.00000 310 7.9886 0.00000 311 8.0406 0.00000 312 8.0876 0.00000 313 8.0889 0.00000 314 8.1163 0.00000 315 8.1297 0.00000 316 8.1673 0.00000 317 8.1979 0.00000 318 8.2278 0.00000 319 8.2572 0.00000 320 8.2682 0.00000 321 8.3419 0.00000 322 8.3430 0.00000 323 8.3761 0.00000 324 8.4989 0.00000 325 8.4991 0.00000 326 8.5049 0.00000 327 8.5430 0.00000 328 8.5864 0.00000 329 8.6604 0.00000 330 8.6891 0.00000 331 8.6893 0.00000 332 8.7277 0.00000 333 8.7381 0.00000 334 8.8081 0.00000 335 8.8166 0.00000 336 8.8602 0.00000 337 8.8641 0.00000 338 8.8906 0.00000 339 8.9184 0.00000 340 8.9433 0.00000 341 9.0124 0.00000 342 9.0369 0.00000 343 9.0783 0.00000 344 9.0992 0.00000 345 9.1149 0.00000 346 9.1517 0.00000 347 9.1897 0.00000 348 9.2028 0.00000 349 9.2605 0.00000 350 9.2858 0.00000 351 9.3170 0.00000 352 9.3514 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9363 2.00000 2 -27.9363 2.00000 3 -27.6558 2.00000 4 -27.6558 2.00000 5 -27.5735 2.00000 6 -27.5735 2.00000 7 -27.5667 2.00000 8 -27.5666 2.00000 9 -23.3175 2.00000 10 -23.3111 2.00000 11 -23.2529 2.00000 12 -23.2458 2.00000 13 -23.1397 2.00000 14 -23.1299 2.00000 15 -23.0771 2.00000 16 -23.0736 2.00000 17 -20.6799 2.00000 18 -20.6775 2.00000 19 -20.2806 2.00000 20 -20.2784 2.00000 21 -19.8316 2.00000 22 -19.8278 2.00000 23 -19.7402 2.00000 24 -19.7386 2.00000 25 -19.7266 2.00000 26 -19.7169 2.00000 27 -19.7137 2.00000 28 -19.6952 2.00000 29 -19.6893 2.00000 30 -19.6379 2.00000 31 -19.6353 2.00000 32 -19.6201 2.00000 33 -19.6041 2.00000 34 -19.5783 2.00000 35 -19.4883 2.00000 36 -19.4024 2.00000 37 -19.3584 2.00000 38 -19.2961 2.00000 39 -19.1419 2.00000 40 -19.1313 2.00000 41 -19.1126 2.00000 42 -19.1025 2.00000 43 -19.0654 2.00000 44 -19.0480 2.00000 45 -19.0367 2.00000 46 -19.0366 2.00000 47 -19.0155 2.00000 48 -18.9965 2.00000 49 -18.9744 2.00000 50 -18.9703 2.00000 51 -18.9524 2.00000 52 -18.9446 2.00000 53 -18.9296 2.00000 54 -18.9036 2.00000 55 -18.8698 2.00000 56 -18.8581 2.00000 57 -18.8287 2.00000 58 -18.8274 2.00000 59 -18.7798 2.00000 60 -18.7754 2.00000 61 -18.7316 2.00000 62 -18.7249 2.00000 63 -13.4284 2.00000 64 -13.4269 2.00000 65 -13.0268 2.00000 66 -13.0266 2.00000 67 -12.9881 2.00000 68 -12.9873 2.00000 69 -12.8566 2.00000 70 -12.8539 2.00000 71 -11.4677 2.00000 72 -11.4674 2.00000 73 -11.4412 2.00000 74 -11.4374 2.00000 75 -11.4148 2.00000 76 -11.4146 2.00000 77 -11.1935 2.00000 78 -11.1894 2.00000 79 -11.1807 2.00000 80 -11.1782 2.00000 81 -11.1726 2.00000 82 -11.1609 2.00000 83 -11.1594 2.00000 84 -11.1505 2.00000 85 -11.1209 2.00000 86 -11.1207 2.00000 87 -11.0890 2.00000 88 -11.0851 2.00000 89 -11.0835 2.00000 90 -11.0785 2.00000 91 -11.0767 2.00000 92 -11.0714 2.00000 93 -11.0565 2.00000 94 -11.0550 2.00000 95 -9.3499 2.00000 96 -9.1302 2.00000 97 -9.1279 2.00000 98 -9.0924 2.00000 99 -8.9827 2.00000 100 -8.9167 2.00000 101 -8.8823 2.00000 102 -8.7266 2.00000 103 -8.5781 2.00000 104 -8.5639 2.00000 105 -8.2374 2.00000 106 -8.2336 2.00000 107 -7.8542 2.00000 108 -7.8459 2.00000 109 -7.7495 2.00000 110 -7.7216 2.00000 111 -7.6206 2.00000 112 -7.6017 2.00000 113 -7.5795 2.00000 114 -7.5397 2.00000 115 -7.5320 2.00000 116 -7.4874 2.00000 117 -7.4704 2.00000 118 -7.4337 2.00000 119 -7.4292 2.00000 120 -7.4108 2.00000 121 -7.3930 2.00000 122 -7.3896 2.00000 123 -7.3164 2.00000 124 -7.2212 2.00000 125 -6.9800 2.00000 126 -6.9761 2.00000 127 -6.8145 2.00000 128 -6.7601 2.00000 129 -6.6996 2.00000 130 -6.6978 2.00000 131 -6.5941 2.00000 132 -6.5518 2.00000 133 -6.5270 2.00000 134 -6.4848 2.00000 135 -6.4645 2.00000 136 -6.3870 2.00000 137 -6.2961 2.00000 138 -6.2914 2.00000 139 -6.2892 2.00000 140 -6.2564 2.00000 141 -6.2106 2.00000 142 -6.1841 2.00000 143 -6.1184 2.00000 144 -6.1157 2.00000 145 -5.9721 2.00000 146 -5.8899 2.00000 147 -5.7286 2.00000 148 -5.7222 2.00000 149 -5.6334 2.00000 150 -5.5741 2.00000 151 -5.4210 2.00000 152 -5.3203 2.00000 153 -5.3194 2.00000 154 -5.2308 2.00000 155 -4.9816 2.00000 156 -4.9435 2.00000 157 -4.8070 2.00000 158 -4.7296 2.00000 159 -4.7029 2.00000 160 -4.5011 2.00000 161 -4.4934 2.00000 162 -4.4741 2.00000 163 -4.4693 2.00000 164 -4.3488 2.00000 165 -4.2503 2.00000 166 -4.1942 2.00000 167 -4.1410 2.00000 168 -3.9767 2.00000 169 -3.8858 2.00000 170 -3.8398 2.00000 171 -3.6349 2.00000 172 -3.6332 2.00000 173 -3.5132 2.00000 174 -3.4421 2.00000 175 -3.4395 2.00000 176 -3.4226 2.00000 177 -3.4221 2.00000 178 -3.3841 2.00000 179 -3.3588 2.00000 180 -3.3376 2.00000 181 -3.1733 2.00000 182 -3.1471 2.00000 183 -3.1436 2.00000 184 -3.1401 2.00000 185 -3.1177 2.00000 186 -3.1165 2.00000 187 -3.0649 2.00000 188 -3.0573 2.00000 189 -3.0533 2.00000 190 -3.0392 2.00000 191 -3.0127 2.00000 192 -3.0083 2.00000 193 -3.0026 2.00000 194 -2.9679 2.00000 195 -2.9095 2.00000 196 -2.8421 2.00000 197 -2.8209 2.00000 198 -2.7629 2.00000 199 -2.7490 2.00000 200 -2.7371 2.00000 201 -2.6569 2.00000 202 -2.6450 2.00000 203 -2.6423 2.00000 204 -2.6413 2.00000 205 -2.6248 2.00000 206 -2.5517 2.00000 207 -2.5405 2.00000 208 -2.5299 2.00000 209 -2.4237 2.00000 210 -2.4055 2.00000 211 -2.3945 2.00000 212 -2.3230 2.00000 213 -2.3147 2.00000 214 -2.2818 2.00000 215 -2.2568 2.00000 216 -2.2112 2.00000 217 -2.1676 2.00000 218 -2.1625 2.00000 219 -2.1194 2.00000 220 -2.0634 2.00000 221 -2.0188 2.00000 222 -2.0049 2.00000 223 -1.8881 2.00000 224 -1.8426 2.00000 225 -1.8271 2.00000 226 -1.8098 2.00000 227 -1.7890 2.00000 228 -1.7600 2.00000 229 -1.6928 2.00000 230 -1.6455 2.00000 231 -1.5986 2.00000 232 -1.5981 2.00000 233 -1.5809 2.00000 234 -1.5643 2.00000 235 -1.5167 2.00000 236 -1.5082 2.00000 237 -1.5024 2.00000 238 -1.4852 2.00000 239 -1.3759 2.00000 240 -1.3736 2.00000 241 -1.3518 2.00000 242 -1.3484 2.00000 243 -1.2800 2.00000 244 -1.2434 2.00000 245 -1.1701 2.00000 246 -1.1513 2.00000 247 -1.0803 2.00000 248 -1.0799 2.00000 249 -1.0525 2.00000 250 -1.0518 2.00000 251 -1.0354 2.00000 252 -1.0305 2.00000 253 -1.0282 2.00000 254 -0.9590 2.00000 255 -0.9496 2.00000 256 -0.9398 2.00000 257 -0.9037 2.00000 258 -0.8864 2.00000 259 -0.8794 2.00000 260 -0.8751 2.00000 261 -0.8408 2.00000 262 -0.8084 2.00000 263 -0.7926 2.00000 264 -0.7890 2.00000 265 -0.7827 2.00000 266 -0.7673 2.00000 267 -0.7665 2.00000 268 -0.7539 2.00000 269 -0.7126 2.00000 270 -0.7040 2.00000 271 -0.6923 2.00000 272 -0.6768 2.00000 273 -0.6409 2.00000 274 -0.6224 2.00000 275 -0.5817 2.00000 276 -0.5462 2.00000 277 -0.5265 2.00000 278 -0.4939 2.00000 279 -0.4744 2.00000 280 -0.4388 2.00000 281 5.2078 0.00000 282 5.2365 0.00000 283 5.7414 0.00000 284 5.8272 0.00000 285 5.8349 0.00000 286 6.0895 0.00000 287 6.5230 0.00000 288 6.5988 0.00000 289 6.7059 0.00000 290 6.7936 0.00000 291 7.0447 0.00000 292 7.1301 0.00000 293 7.2178 0.00000 294 7.2702 0.00000 295 7.3030 0.00000 296 7.3117 0.00000 297 7.4513 0.00000 298 7.4532 0.00000 299 7.5122 0.00000 300 7.5281 0.00000 301 7.6598 0.00000 302 7.7255 0.00000 303 7.7624 0.00000 304 7.7857 0.00000 305 7.8193 0.00000 306 7.8724 0.00000 307 7.9369 0.00000 308 7.9484 0.00000 309 7.9587 0.00000 310 7.9794 0.00000 311 8.0599 0.00000 312 8.0653 0.00000 313 8.1032 0.00000 314 8.1075 0.00000 315 8.1091 0.00000 316 8.1543 0.00000 317 8.1741 0.00000 318 8.2288 0.00000 319 8.2364 0.00000 320 8.2655 0.00000 321 8.2789 0.00000 322 8.3523 0.00000 323 8.3535 0.00000 324 8.3600 0.00000 325 8.4483 0.00000 326 8.6035 0.00000 327 8.6043 0.00000 328 8.6290 0.00000 329 8.6453 0.00000 330 8.6811 0.00000 331 8.6907 0.00000 332 8.7565 0.00000 333 8.7577 0.00000 334 8.7610 0.00000 335 8.7636 0.00000 336 8.8024 0.00000 337 8.8103 0.00000 338 8.8443 0.00000 339 8.8775 0.00000 340 8.9463 0.00000 341 9.0347 0.00000 342 9.0808 0.00000 343 9.0967 0.00000 344 9.1445 0.00000 345 9.1756 0.00000 346 9.2166 0.00000 347 9.2170 0.00000 348 9.2368 0.00000 349 9.2461 0.00000 350 9.2515 0.00000 351 9.3155 0.00000 352 9.3293 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.163 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.163 -2.168 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.712 0.000 -0.000 -16.467 0.000 -0.000 -0.000 -0.001 0.000 -16.715 0.002 0.000 -16.470 0.002 -0.002 -0.003 -0.000 0.002 -16.714 -0.000 0.002 -16.468 0.000 0.000 -16.467 0.000 -0.000 -16.218 0.000 -0.000 -0.000 -0.001 0.000 -16.470 0.002 0.000 -16.221 0.002 -0.002 -0.003 -0.000 0.002 -16.468 -0.000 0.002 -16.219 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.001 -0.000 0.000 0.000 -0.003 0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.008 -0.051 0.000 0.009 0.051 0.000 0.000 0.001 -0.001 0.000 -0.006 0.227 0.000 0.065 0.095 0.000 -0.059 -0.066 0.000 0.000 0.001 0.000 0.000 0.000 0.000 3.395 0.000 0.000 -1.368 0.000 0.000 0.046 0.010 0.000 0.000 0.000 -0.008 0.065 0.000 3.298 0.032 0.000 -1.306 -0.016 0.000 0.000 0.031 -0.009 -0.012 -0.051 0.095 0.000 0.032 3.358 0.000 -0.016 -1.346 0.000 0.000 -0.033 -0.020 0.009 0.000 0.000 -1.368 0.000 0.000 1.353 0.000 0.000 -0.035 -0.009 0.000 0.000 0.000 0.009 -0.059 0.000 -1.306 -0.016 0.000 1.323 0.001 0.000 0.000 -0.026 0.012 0.011 0.051 -0.066 0.000 -0.016 -1.346 0.000 0.001 1.344 0.000 0.000 0.026 0.018 -0.004 0.000 0.000 0.046 0.000 0.000 -0.035 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.031 -0.033 0.000 -0.026 0.026 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.009 -0.020 0.000 0.012 0.018 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.012 0.009 0.000 0.011 -0.004 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2980213 Edisp (eV): -12.30552 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1154.11242 1154.11242 1154.11242 Ewald -5134.96780 -7910.20407 -7964.11992 0.00000 0.00000 273.66930 Hartree 5846.46984 3984.37471 4222.17900 -0.00002 0.00002 234.01519 E(xc) -2508.39837 -2513.89763 -2514.53216 0.00015 0.00001 0.57597 Local -8908.70750 -4491.96341 -4707.42310 0.00180 -0.00000 -517.23334 n-local -686.82151 -692.97755 -697.98020 -0.01179 -0.00083 -0.12274 augment 152.63255 166.12045 166.89485 -0.00082 -0.00012 1.38151 Kinetic 10099.38060 10319.84382 10356.38868 0.06217 0.00629 7.06086 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.95444 -13.10205 -14.05189 -0.00000 0.00000 0.02614 ------------------------------------------------------------------------------------- Total 0.74579 2.30668 1.46769 0.00000 0.00000 -0.62710 in kB 0.79864 2.47014 1.57169 0.00000 0.00000 -0.67154 external pressure = 1.61 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1496.16 direct lattice vectors reciprocal lattice vectors 19.412579836 0.000000000 0.073190433 0.051497198 -0.060763100 0.004188192 9.706289918 8.228678204 0.036595216 0.000000000 0.121526201 0.000000000 -0.761506371 0.000000000 9.363334753 -0.000402538 0.000000000 0.106766819 length of vectors 19.412717809 12.724957689 9.394249818 0.079759994 0.121526201 0.106767578 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.142E+03 0.242E-05 0.521E+02 0.140E+03 0.824E-11 -.523E+02 0.125E+01 0.000E+00 0.268E+00 -.249E-02 -.687E-06 -.140E-02 0.142E+03 -.242E-05 -.521E+02 -.140E+03 -.726E-11 0.523E+02 -.125E+01 0.000E+00 -.268E+00 0.249E-02 0.687E-06 0.140E-02 -.145E+03 -.630E-05 0.627E+02 0.144E+03 0.679E-11 -.627E+02 0.108E+01 -.662E-23 -.467E-01 -.849E-02 0.804E-06 0.605E-02 0.145E+03 0.630E-05 -.627E+02 -.144E+03 0.665E-11 0.627E+02 -.108E+01 0.000E+00 0.467E-01 0.849E-02 -.804E-06 -.605E-02 -.345E+02 -.840E+02 -.674E+02 0.340E+02 0.831E+02 0.677E+02 0.494E+00 0.801E+00 -.189E+00 0.134E-02 -.531E-02 0.783E-02 0.345E+02 -.840E+02 0.674E+02 -.340E+02 0.831E+02 -.677E+02 -.494E+00 0.801E+00 0.189E+00 -.134E-02 -.531E-02 -.783E-02 0.345E+02 0.840E+02 0.674E+02 -.340E+02 -.831E+02 -.677E+02 -.494E+00 -.801E+00 0.189E+00 -.134E-02 0.531E-02 -.783E-02 -.345E+02 0.840E+02 -.674E+02 0.340E+02 -.831E+02 0.677E+02 0.494E+00 -.801E+00 -.189E+00 0.134E-02 0.531E-02 0.783E-02 -.566E-13 -.805E-14 -.281E-11 0.324E-12 -.850E-13 -.248E-12 -.439E-24 0.000E+00 0.000E+00 0.561E-12 0.425E-12 -.110E-11 0.168E-13 0.634E-13 0.537E-14 0.325E-11 -.818E-11 -.199E-11 0.000E+00 0.000E+00 0.000E+00 -.335E-12 -.136E-12 0.103E-11 -.518E-13 -.356E-13 -.285E-13 -.314E-12 0.735E-13 -.153E-12 -.191E-23 0.000E+00 0.000E+00 0.274E-12 0.912E-12 -.109E-11 -.802E-12 -.217E-12 0.217E-11 0.875E-13 0.117E-12 0.524E-12 0.165E-23 0.000E+00 0.165E-23 -.270E-12 -.990E-12 -.597E-12 0.833E+00 0.362E+01 -.137E+01 -.967E+00 -.313E+01 0.104E+01 0.750E-01 -.717E+00 0.428E+00 0.556E-04 -.805E-03 -.200E-02 -.833E+00 0.362E+01 0.137E+01 0.967E+00 -.313E+01 -.104E+01 -.750E-01 -.717E+00 -.428E+00 -.553E-04 -.805E-03 0.200E-02 -.833E+00 -.362E+01 0.137E+01 0.967E+00 0.313E+01 -.104E+01 -.750E-01 0.717E+00 -.428E+00 -.556E-04 0.805E-03 0.200E-02 0.833E+00 -.362E+01 -.137E+01 -.967E+00 0.313E+01 0.104E+01 0.750E-01 0.717E+00 0.428E+00 0.553E-04 0.805E-03 -.200E-02 -.491E+02 -.317E+01 -.107E+00 0.480E+02 0.173E+01 -.482E+00 0.120E+01 0.158E+01 0.703E+00 -.183E-02 -.288E-02 -.357E-03 0.491E+02 -.317E+01 0.107E+00 -.480E+02 0.173E+01 0.482E+00 -.120E+01 0.158E+01 -.703E+00 0.183E-02 -.288E-02 0.357E-03 0.491E+02 0.317E+01 0.107E+00 -.480E+02 -.173E+01 0.482E+00 -.120E+01 -.158E+01 -.703E+00 0.183E-02 0.288E-02 0.357E-03 -.491E+02 0.317E+01 -.107E+00 0.480E+02 -.173E+01 -.482E+00 0.120E+01 -.158E+01 0.703E+00 -.183E-02 0.288E-02 -.357E-03 0.531E+02 0.553E+01 0.555E+01 -.554E+02 -.456E+01 -.448E+01 0.212E+01 -.810E+00 -.116E+01 0.270E-02 -.193E-02 0.203E-02 -.531E+02 0.553E+01 -.555E+01 0.554E+02 -.456E+01 0.448E+01 -.212E+01 -.810E+00 0.116E+01 -.270E-02 -.193E-02 -.203E-02 -.531E+02 -.553E+01 -.555E+01 0.554E+02 0.456E+01 0.448E+01 -.212E+01 0.810E+00 0.116E+01 -.270E-02 0.193E-02 -.203E-02 0.531E+02 -.553E+01 0.555E+01 -.554E+02 0.456E+01 -.448E+01 0.212E+01 0.810E+00 -.116E+01 0.270E-02 0.193E-02 0.203E-02 0.779E+01 -.632E-05 -.564E+02 -.809E+01 0.380E-12 0.567E+02 0.302E+00 0.000E+00 -.276E+00 -.148E-02 0.686E-06 -.853E-02 -.779E+01 0.632E-05 0.564E+02 0.809E+01 0.115E-11 -.567E+02 -.302E+00 0.000E+00 0.276E+00 0.148E-02 -.686E-06 0.853E-02 0.433E+01 -.167E-05 0.758E+02 -.439E+01 -.404E-11 -.763E+02 0.559E-01 0.000E+00 0.558E+00 0.102E-02 0.531E-06 0.717E-02 -.433E+01 0.167E-05 -.758E+02 0.439E+01 0.492E-11 0.763E+02 -.559E-01 0.000E+00 -.558E+00 -.102E-02 -.531E-06 -.717E-02 0.115E+02 -.775E+02 0.323E+02 -.116E+02 0.777E+02 -.327E+02 0.922E-01 -.135E+00 0.381E+00 0.285E-02 -.492E-02 -.253E-02 -.115E+02 -.775E+02 -.323E+02 0.116E+02 0.777E+02 0.327E+02 -.922E-01 -.135E+00 -.381E+00 -.285E-02 -.492E-02 0.253E-02 -.115E+02 0.775E+02 -.323E+02 0.116E+02 -.777E+02 0.327E+02 -.922E-01 0.135E+00 -.381E+00 -.285E-02 0.492E-02 0.253E-02 0.115E+02 0.775E+02 0.323E+02 -.116E+02 -.777E+02 -.327E+02 0.922E-01 0.135E+00 0.381E+00 0.285E-02 0.492E-02 -.253E-02 0.152E+02 -.189E+03 0.116E+03 -.258E+02 0.224E+03 -.138E+03 0.106E+02 -.343E+02 0.222E+02 -.133E-02 -.634E-02 0.487E-02 -.152E+02 -.189E+03 -.116E+03 0.258E+02 0.224E+03 0.138E+03 -.106E+02 -.343E+02 -.222E+02 0.133E-02 -.634E-02 -.487E-02 -.152E+02 0.189E+03 -.116E+03 0.258E+02 -.224E+03 0.138E+03 -.106E+02 0.343E+02 -.222E+02 0.133E-02 0.634E-02 -.487E-02 0.152E+02 0.189E+03 0.116E+03 -.258E+02 -.224E+03 -.138E+03 0.106E+02 0.343E+02 0.222E+02 -.133E-02 0.634E-02 0.487E-02 0.103E+02 0.195E+03 0.123E+03 -.197E+02 -.230E+03 -.148E+03 0.945E+01 0.343E+02 0.255E+02 -.213E-03 0.476E-02 -.137E-02 -.103E+02 0.195E+03 -.123E+03 0.197E+02 -.230E+03 0.148E+03 -.945E+01 0.343E+02 -.255E+02 0.214E-03 0.476E-02 0.138E-02 -.103E+02 -.195E+03 -.123E+03 0.197E+02 0.230E+03 0.148E+03 -.945E+01 -.343E+02 -.255E+02 0.213E-03 -.476E-02 0.137E-02 0.103E+02 -.195E+03 0.123E+03 -.197E+02 0.230E+03 -.148E+03 0.945E+01 -.343E+02 0.255E+02 -.214E-03 -.476E-02 -.138E-02 0.298E+02 0.250E+02 -.216E+03 -.416E+02 -.297E+02 0.255E+03 0.118E+02 0.483E+01 -.393E+02 -.387E-03 -.502E-03 0.237E-02 -.298E+02 0.250E+02 0.216E+03 0.416E+02 -.297E+02 -.255E+03 -.118E+02 0.483E+01 0.393E+02 0.387E-03 -.501E-03 -.237E-02 -.298E+02 -.250E+02 0.216E+03 0.416E+02 0.297E+02 -.255E+03 -.118E+02 -.483E+01 0.393E+02 0.387E-03 0.502E-03 -.237E-02 0.298E+02 -.250E+02 -.216E+03 -.416E+02 0.297E+02 0.255E+03 0.118E+02 -.483E+01 -.393E+02 -.387E-03 0.501E-03 0.237E-02 -.567E+01 -.207E+03 0.882E+02 -.221E+01 0.243E+03 -.104E+03 0.800E+01 -.359E+02 0.155E+02 -.121E-02 -.126E-02 -.397E-02 0.567E+01 -.207E+03 -.882E+02 0.221E+01 0.243E+03 0.104E+03 -.800E+01 -.359E+02 -.155E+02 0.121E-02 -.126E-02 0.397E-02 0.567E+01 0.207E+03 -.882E+02 0.221E+01 -.243E+03 0.104E+03 -.800E+01 0.359E+02 -.155E+02 0.121E-02 0.126E-02 0.397E-02 -.567E+01 0.207E+03 0.882E+02 -.221E+01 -.243E+03 -.104E+03 0.800E+01 0.359E+02 0.155E+02 -.121E-02 0.126E-02 -.397E-02 0.111E+02 0.201E+03 0.102E+03 -.208E+02 -.236E+03 -.118E+03 0.962E+01 0.344E+02 0.166E+02 -.262E-02 -.230E-03 0.294E-02 -.111E+02 0.201E+03 -.102E+03 0.208E+02 -.236E+03 0.118E+03 -.962E+01 0.344E+02 -.166E+02 0.262E-02 -.230E-03 -.294E-02 -.111E+02 -.201E+03 -.102E+03 0.208E+02 0.236E+03 0.118E+03 -.962E+01 -.344E+02 -.166E+02 0.262E-02 0.230E-03 -.294E-02 0.111E+02 -.201E+03 0.102E+03 -.208E+02 0.236E+03 -.118E+03 0.962E+01 -.344E+02 0.166E+02 -.262E-02 0.230E-03 0.294E-02 0.210E+02 -.157E+02 -.210E+03 -.327E+02 0.199E+02 0.247E+03 0.117E+02 -.422E+01 -.369E+02 -.112E-02 -.176E-02 -.691E-02 -.210E+02 -.157E+02 0.210E+03 0.327E+02 0.199E+02 -.247E+03 -.117E+02 -.422E+01 0.369E+02 0.112E-02 -.176E-02 0.691E-02 -.210E+02 0.157E+02 0.210E+03 0.327E+02 -.199E+02 -.247E+03 -.117E+02 0.422E+01 0.369E+02 0.112E-02 0.176E-02 0.691E-02 0.210E+02 0.157E+02 -.210E+03 -.327E+02 -.199E+02 0.247E+03 0.117E+02 0.422E+01 -.369E+02 -.112E-02 0.176E-02 -.691E-02 -.242E+03 -.484E+02 -.989E+01 0.282E+03 0.547E+02 0.139E+02 -.400E+02 -.628E+01 -.403E+01 0.159E-02 -.171E-02 0.133E-02 0.242E+03 -.484E+02 0.989E+01 -.282E+03 0.547E+02 -.139E+02 0.400E+02 -.628E+01 0.403E+01 -.159E-02 -.171E-02 -.133E-02 0.242E+03 0.484E+02 0.989E+01 -.282E+03 -.547E+02 -.139E+02 0.400E+02 0.628E+01 0.403E+01 -.159E-02 0.171E-02 -.133E-02 -.242E+03 0.484E+02 -.989E+01 0.282E+03 -.547E+02 0.139E+02 -.400E+02 0.628E+01 -.403E+01 0.159E-02 0.171E-02 0.133E-02 -.276E+03 0.186E+02 0.243E+01 0.322E+03 -.194E+02 -.138E+01 -.467E+02 0.812E+00 -.106E+01 0.459E-04 -.106E-02 -.621E-03 0.276E+03 0.186E+02 -.243E+01 -.322E+03 -.194E+02 0.138E+01 0.467E+02 0.812E+00 0.106E+01 -.453E-04 -.106E-02 0.621E-03 0.276E+03 -.186E+02 -.243E+01 -.322E+03 0.194E+02 0.138E+01 0.467E+02 -.812E+00 0.106E+01 -.459E-04 0.106E-02 0.621E-03 -.276E+03 -.186E+02 0.243E+01 0.322E+03 0.194E+02 -.138E+01 -.467E+02 -.812E+00 -.106E+01 0.453E-04 0.106E-02 -.621E-03 -.818E+01 -.253E-05 -.103E+03 -.608E+01 -.246E-11 0.683E+02 0.141E+02 0.000E+00 0.347E+02 0.260E-03 -.613E-07 -.123E-01 0.818E+01 0.253E-05 0.103E+03 0.608E+01 -.356E-11 -.683E+02 -.141E+02 0.000E+00 -.347E+02 -.260E-03 0.613E-07 0.123E-01 0.154E+02 -.311E-05 -.898E+02 -.163E+02 -.536E-11 0.558E+02 0.118E+01 0.000E+00 0.342E+02 -.359E-02 -.454E-08 -.673E-02 -.154E+02 0.311E-05 0.898E+02 0.163E+02 0.485E-11 -.558E+02 -.118E+01 0.000E+00 -.342E+02 0.359E-02 0.454E-08 0.673E-02 0.289E+02 0.559E+02 0.176E+00 -.337E+02 -.217E+02 -.808E+01 0.487E+01 -.341E+02 0.803E+01 -.143E-02 0.254E-02 0.407E-02 -.289E+02 0.559E+02 -.176E+00 0.337E+02 -.217E+02 0.808E+01 -.487E+01 -.341E+02 -.803E+01 0.143E-02 0.254E-02 -.407E-02 -.289E+02 -.559E+02 -.176E+00 0.337E+02 0.217E+02 0.808E+01 -.487E+01 0.341E+02 -.803E+01 0.143E-02 -.254E-02 -.407E-02 0.289E+02 -.559E+02 0.176E+00 -.337E+02 0.217E+02 -.808E+01 0.487E+01 0.341E+02 0.803E+01 -.143E-02 -.254E-02 0.407E-02 -.848E+01 -.925E+02 0.123E+03 -.106E+02 0.711E+02 -.150E+03 0.192E+02 0.216E+02 0.277E+02 -.870E-03 -.671E-02 0.421E-02 0.848E+01 -.925E+02 -.123E+03 0.106E+02 0.711E+02 0.150E+03 -.192E+02 0.216E+02 -.277E+02 0.871E-03 -.671E-02 -.421E-02 0.848E+01 0.925E+02 -.123E+03 0.106E+02 -.711E+02 0.150E+03 -.192E+02 -.216E+02 -.277E+02 0.870E-03 0.671E-02 -.421E-02 -.848E+01 0.925E+02 0.123E+03 -.106E+02 -.711E+02 -.150E+03 0.192E+02 -.216E+02 0.277E+02 -.871E-03 0.671E-02 0.421E-02 -.271E+02 0.715E+02 0.121E+03 0.191E+02 -.395E+02 -.145E+03 0.790E+01 -.322E+02 0.237E+02 -.225E-02 0.353E-02 0.123E-01 0.271E+02 0.715E+02 -.121E+03 -.191E+02 -.395E+02 0.145E+03 -.790E+01 -.322E+02 -.237E+02 0.225E-02 0.353E-02 -.123E-01 0.271E+02 -.715E+02 -.121E+03 -.191E+02 0.395E+02 0.145E+03 -.790E+01 0.322E+02 -.237E+02 0.225E-02 -.353E-02 -.123E-01 -.271E+02 -.715E+02 0.121E+03 0.191E+02 0.395E+02 -.145E+03 0.790E+01 0.322E+02 0.237E+02 -.225E-02 -.353E-02 0.123E-01 -.182E+02 0.397E+02 -.365E+02 0.387E+02 -.176E+02 0.505E+02 -.205E+02 -.221E+02 -.140E+02 -.185E-02 0.271E-02 -.596E-02 0.182E+02 0.397E+02 0.365E+02 -.387E+02 -.176E+02 -.505E+02 0.205E+02 -.221E+02 0.140E+02 0.185E-02 0.271E-02 0.596E-02 0.182E+02 -.397E+02 0.365E+02 -.387E+02 0.176E+02 -.505E+02 0.205E+02 0.221E+02 0.140E+02 0.185E-02 -.271E-02 0.596E-02 -.182E+02 -.397E+02 -.365E+02 0.387E+02 0.176E+02 0.505E+02 -.205E+02 0.221E+02 -.140E+02 -.185E-02 -.271E-02 -.596E-02 0.116E+02 0.113E-04 -.539E+02 -.389E+02 -.234E-11 0.336E+02 0.275E+02 0.000E+00 0.204E+02 0.773E-02 -.527E-06 0.226E-02 -.116E+02 -.113E-04 0.539E+02 0.389E+02 0.285E-11 -.336E+02 -.275E+02 0.000E+00 -.204E+02 -.773E-02 0.527E-06 -.226E-02 -.741E+02 -.270E-05 -.348E+02 0.820E+02 -.604E-13 0.361E+02 -.777E+01 0.000E+00 -.124E+01 -.192E-03 0.640E-08 -.226E-02 0.741E+02 0.270E-05 0.348E+02 -.820E+02 -.613E-13 -.361E+02 0.777E+01 0.000E+00 0.124E+01 0.192E-03 -.640E-08 0.226E-02 0.316E+02 0.608E-06 -.894E+02 -.353E+02 0.121E-12 0.967E+02 0.393E+01 0.000E+00 -.731E+01 0.135E-03 0.887E-08 -.244E-02 -.316E+02 -.608E-06 0.894E+02 0.353E+02 -.544E-12 -.967E+02 -.393E+01 0.000E+00 0.731E+01 -.135E-03 -.887E-08 0.244E-02 -.434E+02 -.188E-06 -.345E+02 0.485E+02 -.101E-11 0.366E+02 -.560E+01 0.847E-21 -.221E+01 0.701E-03 -.429E-07 -.469E-03 0.434E+02 0.188E-06 0.345E+02 -.485E+02 0.932E-12 -.366E+02 0.560E+01 -.847E-21 0.221E+01 -.701E-03 0.429E-07 0.469E-03 0.545E+02 -.167E-05 -.824E+02 -.598E+02 -.104E-11 0.887E+02 0.534E+01 0.424E-21 -.637E+01 -.716E-03 0.289E-08 -.433E-03 -.545E+02 0.167E-05 0.824E+02 0.598E+02 0.954E-12 -.887E+02 -.534E+01 -.424E-21 0.637E+01 0.716E-03 -.289E-08 0.433E-03 -.385E+02 0.303E+02 -.455E+02 0.431E+02 -.324E+02 0.502E+02 -.469E+01 0.218E+01 -.480E+01 0.138E-03 0.478E-03 0.116E-02 0.385E+02 0.303E+02 0.455E+02 -.431E+02 -.324E+02 -.502E+02 0.469E+01 0.218E+01 0.480E+01 -.138E-03 0.478E-03 -.116E-02 0.385E+02 -.303E+02 0.455E+02 -.431E+02 0.324E+02 -.502E+02 0.469E+01 -.218E+01 0.480E+01 -.138E-03 -.478E-03 -.116E-02 -.385E+02 -.303E+02 -.455E+02 0.431E+02 0.324E+02 0.502E+02 -.469E+01 -.218E+01 -.480E+01 0.138E-03 -.478E-03 0.116E-02 0.433E+02 0.679E+02 0.214E+02 -.479E+02 -.742E+02 -.234E+02 0.447E+01 0.626E+01 0.206E+01 0.768E-04 0.695E-03 0.807E-03 -.433E+02 0.679E+02 -.214E+02 0.479E+02 -.742E+02 0.234E+02 -.447E+01 0.626E+01 -.206E+01 -.768E-04 0.695E-03 -.807E-03 -.433E+02 -.679E+02 -.214E+02 0.479E+02 0.742E+02 0.234E+02 -.447E+01 -.626E+01 -.206E+01 -.768E-04 -.695E-03 -.807E-03 0.433E+02 -.679E+02 0.214E+02 -.479E+02 0.742E+02 -.234E+02 0.447E+01 -.626E+01 0.206E+01 0.768E-04 -.695E-03 0.807E-03 -.700E+02 -.291E+02 0.188E+02 0.773E+02 0.302E+02 -.195E+02 -.738E+01 -.111E+01 0.703E+00 0.354E-03 -.131E-02 0.232E-03 0.700E+02 -.291E+02 -.188E+02 -.773E+02 0.302E+02 0.195E+02 0.738E+01 -.111E+01 -.703E+00 -.354E-03 -.131E-02 -.232E-03 0.700E+02 0.291E+02 -.188E+02 -.773E+02 -.302E+02 0.195E+02 0.738E+01 0.111E+01 -.703E+00 -.354E-03 0.131E-02 -.232E-03 -.700E+02 0.291E+02 0.188E+02 0.773E+02 -.302E+02 -.195E+02 -.738E+01 0.111E+01 0.703E+00 0.354E-03 0.131E-02 0.232E-03 0.190E+02 -.531E+02 -.225E+02 -.220E+02 0.583E+02 0.281E+02 0.313E+01 -.507E+01 -.552E+01 0.329E-03 -.140E-02 0.162E-03 -.190E+02 -.531E+02 0.225E+02 0.220E+02 0.583E+02 -.281E+02 -.313E+01 -.507E+01 0.552E+01 -.329E-03 -.140E-02 -.162E-03 -.190E+02 0.531E+02 0.225E+02 0.220E+02 -.583E+02 -.281E+02 -.313E+01 0.507E+01 0.552E+01 -.329E-03 0.140E-02 -.162E-03 0.190E+02 0.531E+02 -.225E+02 -.220E+02 -.583E+02 0.281E+02 0.313E+01 0.507E+01 -.552E+01 0.329E-03 0.140E-02 0.162E-03 -.670E+02 0.492E+02 0.202E+02 0.738E+02 -.533E+02 -.208E+02 -.683E+01 0.418E+01 0.595E+00 -.132E-03 0.742E-03 0.185E-02 0.670E+02 0.492E+02 -.202E+02 -.738E+02 -.533E+02 0.208E+02 0.683E+01 0.418E+01 -.595E+00 0.132E-03 0.741E-03 -.185E-02 0.670E+02 -.492E+02 -.202E+02 -.738E+02 0.533E+02 0.208E+02 0.683E+01 -.418E+01 -.595E+00 0.132E-03 -.742E-03 -.185E-02 -.670E+02 -.492E+02 0.202E+02 0.738E+02 0.533E+02 -.208E+02 -.683E+01 -.418E+01 0.595E+00 -.132E-03 -.741E-03 0.185E-02 0.394E+02 0.475E+02 -.140E+02 -.444E+02 -.517E+02 0.186E+02 0.513E+01 0.421E+01 -.458E+01 -.126E-03 0.439E-03 0.240E-02 -.394E+02 0.475E+02 0.140E+02 0.444E+02 -.517E+02 -.186E+02 -.513E+01 0.421E+01 0.458E+01 0.126E-03 0.439E-03 -.240E-02 -.394E+02 -.475E+02 0.140E+02 0.444E+02 0.517E+02 -.186E+02 -.513E+01 -.421E+01 0.458E+01 0.126E-03 -.439E-03 -.240E-02 0.394E+02 -.475E+02 -.140E+02 -.444E+02 0.517E+02 0.186E+02 0.513E+01 -.421E+01 -.458E+01 -.126E-03 -.439E-03 0.240E-02 -.377E+01 0.826E+02 -.195E+01 0.458E+01 -.904E+02 0.121E+01 -.802E+00 0.776E+01 0.776E+00 0.207E-04 0.298E-03 -.129E-02 0.377E+01 0.826E+02 0.195E+01 -.458E+01 -.904E+02 -.121E+01 0.802E+00 0.776E+01 -.776E+00 -.207E-04 0.298E-03 0.129E-02 0.377E+01 -.826E+02 0.195E+01 -.458E+01 0.904E+02 -.121E+01 0.802E+00 -.776E+01 -.776E+00 -.207E-04 -.298E-03 0.129E-02 -.377E+01 -.826E+02 -.195E+01 0.458E+01 0.904E+02 0.121E+01 -.802E+00 -.776E+01 0.776E+00 0.207E-04 -.298E-03 -.129E-02 0.436E+02 -.114E+02 0.196E+02 -.503E+02 0.132E+02 -.234E+02 0.669E+01 -.186E+01 0.379E+01 -.391E-03 0.330E-03 -.156E-02 -.436E+02 -.114E+02 -.196E+02 0.503E+02 0.132E+02 0.234E+02 -.669E+01 -.186E+01 -.379E+01 0.391E-03 0.330E-03 0.156E-02 -.436E+02 0.114E+02 -.196E+02 0.503E+02 -.132E+02 0.234E+02 -.669E+01 0.186E+01 -.379E+01 0.391E-03 -.330E-03 0.156E-02 0.436E+02 0.114E+02 0.196E+02 -.503E+02 -.132E+02 -.234E+02 0.669E+01 0.186E+01 0.379E+01 -.391E-03 -.330E-03 -.156E-02 -.599E+02 0.297E-05 0.193E+02 0.666E+02 -.354E-13 -.221E+02 -.684E+01 0.000E+00 0.278E+01 0.713E-03 -.820E-07 0.624E-03 0.599E+02 -.297E-05 -.193E+02 -.666E+02 0.131E-12 0.221E+02 0.684E+01 0.000E+00 -.278E+01 -.713E-03 0.820E-07 -.624E-03 0.583E+01 0.222E-06 -.792E+02 -.574E+01 -.226E-12 0.872E+02 -.723E-01 0.000E+00 -.806E+01 0.125E-02 -.118E-06 0.345E-03 -.583E+01 -.222E-06 0.792E+02 0.574E+01 0.108E-11 -.872E+02 0.723E-01 0.000E+00 0.806E+01 -.125E-02 0.118E-06 -.345E-03 ----------------------------------------------------------------------------------------------- -.115E-09 -.124E-09 0.669E-11 0.549E-12 -.154E-12 0.711E-13 -.275E-13 -.195E-13 -.178E-13 0.115E-10 -.610E-11 -.418E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.17655 0.00000 3.99856 0.018631 -0.000000 0.023269 5.47453 0.00000 5.43797 -0.018631 -0.000000 -0.023269 3.06286 0.00000 8.78577 -0.010095 -0.000000 -0.038128 15.58821 0.00000 0.65076 0.010095 -0.000000 0.038128 22.53971 5.05344 7.99326 -0.015247 0.003226 0.044839 15.52394 5.05344 1.51646 0.015247 0.003226 -0.044839 5.81765 3.17524 1.47986 0.015247 -0.003226 -0.044839 12.83342 3.17524 7.95666 -0.015247 -0.003226 0.044839 9.32554 0.00000 4.71826 0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.47239 4.11434 4.69996 0.000000 -0.000000 -0.000000 14.17868 4.11434 4.73656 0.000000 -0.000000 -0.000000 19.21192 4.11398 2.37756 -0.057305 -0.223221 0.081376 18.85173 4.11398 7.13215 0.057305 -0.223221 -0.081376 9.14544 4.11469 7.09556 0.057305 0.223221 -0.081376 9.50563 4.11469 2.34097 -0.057305 0.223221 0.081376 20.91233 5.48028 4.91704 0.061653 0.138635 0.100475 17.15132 5.48028 4.59267 -0.061653 0.138635 -0.100475 7.44503 2.74840 4.55608 -0.061653 -0.138635 -0.100475 11.20604 2.74840 4.88045 0.061653 -0.138635 0.100475 16.72302 2.72402 9.28671 -0.140293 0.153911 -0.085039 21.34064 2.72402 0.22301 0.140293 0.153911 0.085039 11.63435 5.50465 0.18641 0.140293 -0.153911 0.085039 7.01673 5.50465 9.25011 -0.140293 -0.153911 -0.085039 3.86820 0.00000 2.60302 -0.009874 -0.000000 -0.003109 14.78288 0.00000 6.83350 0.009874 -0.000000 0.003109 2.13759 0.00000 5.77334 -0.012004 -0.000000 -0.012445 16.51349 0.00000 3.66318 0.012004 -0.000000 0.012445 22.75864 6.44485 1.37825 -0.018471 -0.005634 0.008151 15.30501 6.44485 8.13146 0.018471 -0.005634 -0.008151 5.59872 1.78383 8.09487 0.018471 0.005634 -0.008151 13.05235 1.78383 1.34166 -0.018471 0.005634 0.008151 20.11898 3.79841 8.68369 -0.045995 0.039551 -0.047728 17.94467 3.79841 0.82603 0.045995 0.039551 0.047728 8.23838 4.43026 0.78943 0.045995 -0.039551 0.047728 10.41269 4.43026 8.64709 -0.045995 -0.039551 -0.047728 20.49707 4.44789 3.96090 0.016963 -0.031589 0.018547 17.56658 4.44789 5.54882 -0.016963 -0.031589 -0.018547 7.86029 3.78079 5.51222 -0.016963 0.031589 -0.018547 10.79078 3.78079 3.92430 0.016963 0.031589 0.018547 20.36490 5.20324 6.26935 -0.012968 0.063889 -0.074624 17.69876 5.20324 3.24037 0.012968 0.063889 0.074624 7.99247 3.02544 3.20377 0.012968 -0.063889 0.074624 10.65861 3.02544 6.23275 -0.012968 -0.063889 -0.074624 20.48040 6.83397 4.46227 0.057488 -0.056835 -0.014606 17.58326 6.83397 5.04744 -0.057488 -0.056835 0.014606 7.87697 1.39471 5.01085 -0.057488 0.056835 0.014606 10.77411 1.39471 4.42568 0.057488 0.056835 -0.014606 20.07921 1.40310 9.10932 -0.118585 -0.189646 -0.066549 17.98445 1.40310 0.40040 0.118585 -0.189646 0.066549 8.27816 6.82557 0.36380 0.118585 0.189646 0.066549 10.37292 6.82557 9.07272 -0.118585 0.189646 -0.066549 20.80560 2.98889 1.60139 -0.034615 -0.012309 0.046909 17.25805 2.98889 7.90832 0.034615 -0.012309 -0.046909 7.55176 5.23979 7.87173 0.034615 0.012309 -0.046909 11.09931 5.23979 1.56480 -0.034615 0.012309 0.046909 22.40392 5.52082 5.02776 -0.082066 0.019234 -0.050551 15.65973 5.52082 4.48195 0.082066 0.019234 0.050551 5.95344 2.70786 4.44536 0.082066 -0.019234 0.050551 12.69763 2.70786 4.99117 -0.082066 -0.019234 -0.050551 3.39971 2.69576 0.18161 0.036568 -0.014274 0.002438 15.25136 2.69576 9.25491 -0.036568 -0.014274 -0.002438 24.95765 5.53292 9.29151 -0.036568 0.014274 -0.002438 13.10600 5.53292 0.21821 0.036568 0.014274 0.002438 0.65131 0.00000 2.10715 -0.123306 -0.000000 0.099528 17.99976 0.00000 7.32937 0.123306 -0.000000 -0.099528 9.63261 0.00000 6.82233 0.355711 -0.000000 0.231925 9.01846 0.00000 2.61420 -0.355711 -0.000000 -0.231925 3.61416 2.84933 6.13539 0.063415 0.012496 0.094996 15.03692 2.84933 3.30113 -0.063415 0.012496 -0.094996 24.74321 5.37935 3.33773 -0.063415 -0.012496 -0.094996 13.32045 5.37935 6.17199 0.063415 -0.012496 0.094996 19.78149 5.84428 1.52044 0.059008 0.199034 0.009194 18.28217 5.84428 7.98928 -0.059008 0.199034 -0.009194 8.57588 2.38440 7.95268 -0.059008 -0.199034 -0.009194 10.07520 2.38440 1.48385 0.059008 -0.199034 0.009194 19.32375 2.30974 6.23267 -0.142293 -0.136711 0.162365 18.73990 2.30974 3.27704 0.142293 -0.136711 -0.162365 9.03361 5.91893 3.24045 0.142293 0.136711 -0.162365 9.61746 5.91893 6.19608 -0.142293 0.136711 0.162365 3.54727 3.07608 3.20640 0.007766 -0.052310 0.006390 15.10381 3.07608 6.23012 -0.007766 -0.052310 -0.006390 24.81010 5.15260 6.26672 -0.007766 0.052310 -0.006390 13.25356 5.15260 3.24300 0.007766 0.052310 0.006390 11.93239 0.00000 7.91914 0.205328 -0.000000 0.074980 6.71869 0.00000 1.51739 -0.205328 -0.000000 -0.074980 1.62471 0.00000 2.28573 0.051018 -0.000000 0.028403 17.02637 0.00000 7.15079 -0.051018 -0.000000 -0.028403 0.20176 0.00000 2.97520 0.144342 -0.000000 0.014595 18.44932 0.00000 6.46133 -0.144342 -0.000000 -0.014595 10.58554 0.00000 7.23378 -0.455806 -0.000000 -0.208028 8.06553 0.00000 2.20275 0.455806 -0.000000 0.208028 9.01414 0.00000 7.57614 0.058539 -0.000000 -0.079507 9.63693 0.00000 1.86038 -0.058539 -0.000000 0.079507 4.27795 2.51357 6.81469 -0.067120 0.031559 -0.060544 14.37313 2.51357 2.62184 0.067120 0.031559 0.060544 24.07942 5.71511 2.65844 0.067120 -0.031559 0.060544 13.98424 5.71511 6.85128 -0.067120 -0.031559 -0.060544 3.07528 2.06369 5.88993 -0.056401 -0.032014 -0.033335 15.57579 2.06369 3.54660 0.056401 -0.032014 0.033335 25.28208 6.16499 3.58319 0.056401 0.032014 0.033335 12.78157 6.16499 5.92652 -0.056401 0.032014 -0.033335 20.76152 6.00871 1.45327 -0.074914 -0.013356 0.037104 17.30213 6.00871 8.05644 0.074914 -0.013356 -0.037104 7.59584 2.21996 8.01985 0.074914 0.013356 -0.037104 11.05523 2.21996 1.41668 -0.074914 0.013356 0.037104 19.43150 6.46823 2.19066 0.098266 0.083294 0.077272 18.63215 6.46823 7.31906 -0.098266 0.083294 -0.077272 8.92586 1.76045 7.28246 -0.098266 -0.083294 -0.077272 9.72521 1.76045 2.15406 0.098266 -0.083294 0.077272 20.15450 1.78729 6.18017 -0.016068 0.059642 -0.003583 17.90916 1.78729 3.32955 0.016068 0.059642 0.003583 8.20287 6.44139 3.29295 0.016068 -0.059642 0.003583 10.44821 6.44139 6.14357 -0.016068 -0.059642 -0.003583 18.71921 1.77393 6.79327 0.124513 -0.004724 0.023311 19.34445 1.77393 2.71645 -0.124513 -0.004724 -0.023311 9.63816 6.45475 2.67985 -0.124513 0.004724 -0.023311 9.01292 6.45475 6.75667 0.124513 0.004724 0.023311 3.63991 2.09881 3.10276 0.037496 -0.005718 0.041729 15.01116 2.09881 6.33377 -0.037496 -0.005718 -0.041729 24.71745 6.12987 6.37036 -0.037496 0.005718 -0.041729 13.34620 6.12987 3.13935 0.037496 0.005718 0.041729 22.12294 3.29356 2.80120 -0.061771 0.000199 -0.028841 15.94072 3.29356 6.70852 0.061771 0.000199 0.028841 6.23443 4.93512 6.67192 0.061771 -0.000199 0.028841 12.41665 4.93512 2.76460 -0.061771 -0.000199 -0.028841 12.86623 0.00000 7.56758 -0.126150 -0.000000 0.038970 5.78484 0.00000 1.86894 0.126150 -0.000000 -0.038970 11.96599 0.00000 8.90260 0.027475 -0.000000 -0.072723 6.68509 0.00000 0.53392 -0.027475 -0.000000 0.072723 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8908988405 eV energy without entropy= -687.8908988405 energy(sigma->0) = -687.89089884 d Force = 0.4580200E-01[ 0.260E-01, 0.656E-01] d Energy = 0.4498307E-01 0.819E-03 d Force = 0.1257766E+02[ 0.125E+02, 0.127E+02] d Ewald = 0.2717370E+02-0.146E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1366313E+00 (-0.6227930E+01) number of electron 559.9999981 magnetization augmentation part 35.0336942 magnetization free energy = -0.675448746597E+03 energy without entropy= -0.675448746597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4354003E-01 (-0.1523775E+00) number of electron 559.9999980 magnetization augmentation part 35.1830509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0432 1.0432 free energy = -0.675492286625E+03 energy without entropy= -0.675492286625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1733011E-01 (-0.5775728E-02) number of electron 559.9999980 magnetization augmentation part 35.2108063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 1.0432 1.6339 free energy = -0.675474956516E+03 energy without entropy= -0.675474956516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.3146697E-02 (-0.2235632E-02) number of electron 559.9999980 magnetization augmentation part 35.1858416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 1.9646 0.9852 0.9852 free energy = -0.675471809819E+03 energy without entropy= -0.675471809819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1409331E-04 (-0.2869932E-03) number of electron 559.9999980 magnetization augmentation part 35.1855062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 2.2392 0.9197 1.1640 1.1640 free energy = -0.675471823913E+03 energy without entropy= -0.675471823913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.5708742E-04 (-0.9261971E-04) number of electron 559.9999980 magnetization augmentation part 35.1829766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 2.3759 0.9307 0.9307 1.2499 1.2499 free energy = -0.675471881000E+03 energy without entropy= -0.675471881000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.1524110E-04 (-0.1150975E-04) number of electron 559.9999980 magnetization augmentation part 35.1816839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 2.5498 1.6668 1.3993 0.9373 0.9921 0.9921 free energy = -0.675471865759E+03 energy without entropy= -0.675471865759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.7672934E-06 (-0.3805686E-05) number of electron 559.9999980 magnetization augmentation part 35.1816839 magnetization free energy = -0.675471866526E+03 energy without entropy= -0.675471866526E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1554 2 -35.1554 3 -34.8985 4 -34.8985 5 -34.8096 6 -34.8096 7 -34.8096 8 -34.8096 9 -38.9858 10 -39.3921 11 -38.7380 12 -38.7380 13 -38.6135 14 -38.6135 15 -38.6135 16 -38.6135 17 -94.8448 18 -94.8448 19 -94.8448 20 -94.8448 21 -94.6686 22 -94.6686 23 -94.6686 24 -94.6686 25 -93.7675 26 -93.7675 27 -93.4032 28 -93.4032 29 -93.2139 30 -93.2139 31 -93.2139 32 -93.2139 33 -74.1880 34 -74.1880 35 -74.1880 36 -74.1880 37 -74.3606 38 -74.3606 39 -74.3606 40 -74.3606 41 -74.3946 42 -74.3946 43 -74.3946 44 -74.3946 45 -74.4029 46 -74.4029 47 -74.4029 48 -74.4029 49 -74.4704 50 -74.4704 51 -74.4704 52 -74.4704 53 -74.3397 54 -74.3397 55 -74.3397 56 -74.3397 57 -74.4128 58 -74.4128 59 -74.4128 60 -74.4128 61 -73.9815 62 -73.9815 63 -73.9815 64 -73.9815 65 -75.9613 66 -75.9613 67 -75.3769 68 -75.3769 69 -75.0435 70 -75.0435 71 -75.0435 72 -75.0435 73 -74.6544 74 -74.6544 75 -74.6544 76 -74.6544 77 -74.8486 78 -74.8486 79 -74.8486 80 -74.8486 81 -74.9568 82 -74.9568 83 -74.9568 84 -74.9568 85 -75.2564 86 -75.2564 87 -39.1586 88 -39.1586 89 -39.7375 90 -39.7375 91 -37.8626 92 -37.8626 93 -39.4969 94 -39.4969 95 -38.1067 96 -38.1067 97 -38.1067 98 -38.1067 99 -38.8193 100 -38.8193 101 -38.8193 102 -38.8193 103 -37.9965 104 -37.9966 105 -37.9965 106 -37.9966 107 -38.5027 108 -38.5027 109 -38.5027 110 -38.5027 111 -38.5425 112 -38.5424 113 -38.5425 114 -38.5424 115 -38.5598 116 -38.5598 117 -38.5598 118 -38.5598 119 -38.5153 120 -38.5153 121 -38.5153 122 -38.5153 123 -38.2464 124 -38.2464 125 -38.2464 126 -38.2464 127 -38.6048 128 -38.6048 129 -38.7812 130 -38.7812 E-fermi : -0.1977 XC(G=0): -8.6570 alpha+bet : -7.9085 Fermi energy: -0.1977264867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8835 2.00000 2 -27.8835 2.00000 3 -27.6434 2.00000 4 -27.6433 2.00000 5 -27.5498 2.00000 6 -27.5497 2.00000 7 -27.5425 2.00000 8 -27.5425 2.00000 9 -23.3078 2.00000 10 -23.2978 2.00000 11 -23.2366 2.00000 12 -23.2339 2.00000 13 -23.1810 2.00000 14 -23.1729 2.00000 15 -23.1192 2.00000 16 -23.1126 2.00000 17 -20.6367 2.00000 18 -20.6262 2.00000 19 -20.2054 2.00000 20 -20.1906 2.00000 21 -19.8105 2.00000 22 -19.8068 2.00000 23 -19.7012 2.00000 24 -19.6992 2.00000 25 -19.6980 2.00000 26 -19.6943 2.00000 27 -19.6758 2.00000 28 -19.6681 2.00000 29 -19.6346 2.00000 30 -19.6194 2.00000 31 -19.5915 2.00000 32 -19.5704 2.00000 33 -19.5499 2.00000 34 -19.5256 2.00000 35 -19.4588 2.00000 36 -19.4472 2.00000 37 -19.3247 2.00000 38 -19.3078 2.00000 39 -19.1564 2.00000 40 -19.1443 2.00000 41 -19.1405 2.00000 42 -19.1393 2.00000 43 -19.1237 2.00000 44 -19.0770 2.00000 45 -19.0602 2.00000 46 -19.0530 2.00000 47 -19.0176 2.00000 48 -19.0151 2.00000 49 -19.0034 2.00000 50 -18.9709 2.00000 51 -18.9453 2.00000 52 -18.9276 2.00000 53 -18.9072 2.00000 54 -18.8631 2.00000 55 -18.8306 2.00000 56 -18.8273 2.00000 57 -18.7958 2.00000 58 -18.7937 2.00000 59 -18.7746 2.00000 60 -18.7737 2.00000 61 -18.7303 2.00000 62 -18.7275 2.00000 63 -13.4009 2.00000 64 -13.4000 2.00000 65 -12.9833 2.00000 66 -12.9787 2.00000 67 -12.9524 2.00000 68 -12.9499 2.00000 69 -12.8397 2.00000 70 -12.8395 2.00000 71 -11.4143 2.00000 72 -11.4143 2.00000 73 -11.3901 2.00000 74 -11.3871 2.00000 75 -11.3596 2.00000 76 -11.3592 2.00000 77 -11.1815 2.00000 78 -11.1769 2.00000 79 -11.1680 2.00000 80 -11.1623 2.00000 81 -11.1578 2.00000 82 -11.1475 2.00000 83 -11.1411 2.00000 84 -11.1337 2.00000 85 -11.0981 2.00000 86 -11.0964 2.00000 87 -11.0657 2.00000 88 -11.0631 2.00000 89 -11.0561 2.00000 90 -11.0558 2.00000 91 -11.0537 2.00000 92 -11.0478 2.00000 93 -11.0338 2.00000 94 -11.0329 2.00000 95 -9.4221 2.00000 96 -9.2397 2.00000 97 -9.1849 2.00000 98 -9.0571 2.00000 99 -9.0065 2.00000 100 -8.7898 2.00000 101 -8.7486 2.00000 102 -8.6332 2.00000 103 -8.5072 2.00000 104 -8.4752 2.00000 105 -8.1815 2.00000 106 -8.1581 2.00000 107 -7.7770 2.00000 108 -7.7637 2.00000 109 -7.7485 2.00000 110 -7.6696 2.00000 111 -7.6208 2.00000 112 -7.6085 2.00000 113 -7.5595 2.00000 114 -7.5349 2.00000 115 -7.5245 2.00000 116 -7.5054 2.00000 117 -7.4595 2.00000 118 -7.4267 2.00000 119 -7.4183 2.00000 120 -7.3675 2.00000 121 -7.3464 2.00000 122 -7.3234 2.00000 123 -7.2964 2.00000 124 -7.2443 2.00000 125 -6.9743 2.00000 126 -6.9063 2.00000 127 -6.8563 2.00000 128 -6.8452 2.00000 129 -6.7107 2.00000 130 -6.6603 2.00000 131 -6.5554 2.00000 132 -6.5488 2.00000 133 -6.5325 2.00000 134 -6.5079 2.00000 135 -6.4944 2.00000 136 -6.3762 2.00000 137 -6.3566 2.00000 138 -6.3076 2.00000 139 -6.2125 2.00000 140 -6.1920 2.00000 141 -6.1669 2.00000 142 -6.1490 2.00000 143 -6.0960 2.00000 144 -6.0894 2.00000 145 -5.9779 2.00000 146 -5.9518 2.00000 147 -5.7813 2.00000 148 -5.7210 2.00000 149 -5.5686 2.00000 150 -5.5685 2.00000 151 -5.4099 2.00000 152 -5.3346 2.00000 153 -5.2830 2.00000 154 -5.2628 2.00000 155 -4.9415 2.00000 156 -4.8458 2.00000 157 -4.8162 2.00000 158 -4.6655 2.00000 159 -4.6029 2.00000 160 -4.5027 2.00000 161 -4.4849 2.00000 162 -4.3996 2.00000 163 -4.3867 2.00000 164 -4.3309 2.00000 165 -4.1873 2.00000 166 -4.1283 2.00000 167 -4.1074 2.00000 168 -3.9987 2.00000 169 -3.8978 2.00000 170 -3.7622 2.00000 171 -3.6194 2.00000 172 -3.6128 2.00000 173 -3.4995 2.00000 174 -3.4745 2.00000 175 -3.4680 2.00000 176 -3.4533 2.00000 177 -3.4315 2.00000 178 -3.3665 2.00000 179 -3.3313 2.00000 180 -3.3010 2.00000 181 -3.2605 2.00000 182 -3.2162 2.00000 183 -3.2160 2.00000 184 -3.1831 2.00000 185 -3.1620 2.00000 186 -3.1484 2.00000 187 -3.0900 2.00000 188 -3.0851 2.00000 189 -3.0429 2.00000 190 -2.9993 2.00000 191 -2.9608 2.00000 192 -2.9590 2.00000 193 -2.9485 2.00000 194 -2.9434 2.00000 195 -2.8901 2.00000 196 -2.8728 2.00000 197 -2.8419 2.00000 198 -2.7907 2.00000 199 -2.7622 2.00000 200 -2.7428 2.00000 201 -2.7097 2.00000 202 -2.6123 2.00000 203 -2.5929 2.00000 204 -2.5696 2.00000 205 -2.5278 2.00000 206 -2.5137 2.00000 207 -2.5068 2.00000 208 -2.4296 2.00000 209 -2.4016 2.00000 210 -2.3916 2.00000 211 -2.3893 2.00000 212 -2.2855 2.00000 213 -2.2784 2.00000 214 -2.2774 2.00000 215 -2.2438 2.00000 216 -2.2365 2.00000 217 -2.2246 2.00000 218 -2.1212 2.00000 219 -2.0954 2.00000 220 -2.0753 2.00000 221 -2.0422 2.00000 222 -2.0194 2.00000 223 -1.9817 2.00000 224 -1.8076 2.00000 225 -1.7665 2.00000 226 -1.7620 2.00000 227 -1.7534 2.00000 228 -1.6887 2.00000 229 -1.6571 2.00000 230 -1.6147 2.00000 231 -1.5834 2.00000 232 -1.5761 2.00000 233 -1.5460 2.00000 234 -1.5350 2.00000 235 -1.4795 2.00000 236 -1.4112 2.00000 237 -1.4071 2.00000 238 -1.3562 2.00000 239 -1.3545 2.00000 240 -1.3287 2.00000 241 -1.3103 2.00000 242 -1.2872 2.00000 243 -1.2295 2.00000 244 -1.1925 2.00000 245 -1.1834 2.00000 246 -1.1155 2.00000 247 -1.1025 2.00000 248 -1.0925 2.00000 249 -1.0457 2.00000 250 -1.0324 2.00000 251 -1.0145 2.00000 252 -0.9958 2.00000 253 -0.9826 2.00000 254 -0.9623 2.00000 255 -0.9332 2.00000 256 -0.9056 2.00000 257 -0.9028 2.00000 258 -0.8649 2.00000 259 -0.8486 2.00000 260 -0.8405 2.00000 261 -0.8338 2.00000 262 -0.8338 2.00000 263 -0.7953 2.00000 264 -0.7859 2.00000 265 -0.7439 2.00000 266 -0.7352 2.00000 267 -0.7214 2.00000 268 -0.7107 2.00000 269 -0.6896 2.00000 270 -0.6721 2.00000 271 -0.6703 2.00000 272 -0.6499 2.00000 273 -0.6390 2.00000 274 -0.6214 2.00000 275 -0.5463 2.00000 276 -0.5367 2.00000 277 -0.5197 2.00000 278 -0.5058 2.00000 279 -0.4759 2.00000 280 -0.4606 2.00000 281 4.5466 0.00000 282 5.3898 0.00000 283 5.8342 0.00000 284 6.2128 0.00000 285 6.2309 0.00000 286 6.5631 0.00000 287 6.5913 0.00000 288 6.6412 0.00000 289 6.6672 0.00000 290 6.7020 0.00000 291 7.1033 0.00000 292 7.1066 0.00000 293 7.1484 0.00000 294 7.2254 0.00000 295 7.2881 0.00000 296 7.3913 0.00000 297 7.4769 0.00000 298 7.4955 0.00000 299 7.6004 0.00000 300 7.6304 0.00000 301 7.7255 0.00000 302 7.7368 0.00000 303 7.7437 0.00000 304 7.8396 0.00000 305 7.8446 0.00000 306 7.8614 0.00000 307 7.9669 0.00000 308 7.9887 0.00000 309 8.0030 0.00000 310 8.0060 0.00000 311 8.0715 0.00000 312 8.1234 0.00000 313 8.1436 0.00000 314 8.1463 0.00000 315 8.1822 0.00000 316 8.2721 0.00000 317 8.2767 0.00000 318 8.2939 0.00000 319 8.3137 0.00000 320 8.3344 0.00000 321 8.3625 0.00000 322 8.3692 0.00000 323 8.4122 0.00000 324 8.4750 0.00000 325 8.4787 0.00000 326 8.5269 0.00000 327 8.5306 0.00000 328 8.5543 0.00000 329 8.5865 0.00000 330 8.6753 0.00000 331 8.7091 0.00000 332 8.7254 0.00000 333 8.7445 0.00000 334 8.7998 0.00000 335 8.8590 0.00000 336 8.8832 0.00000 337 8.8847 0.00000 338 8.9467 0.00000 339 8.9533 0.00000 340 8.9666 0.00000 341 8.9880 0.00000 342 9.0097 0.00000 343 9.0308 0.00000 344 9.0482 0.00000 345 9.1608 0.00000 346 9.1758 0.00000 347 9.2004 0.00000 348 9.2333 0.00000 349 9.2345 0.00000 350 9.2693 0.00000 351 9.3163 0.00000 352 9.3339 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.8835 2.00000 2 -27.8835 2.00000 3 -27.6433 2.00000 4 -27.6433 2.00000 5 -27.5497 2.00000 6 -27.5497 2.00000 7 -27.5425 2.00000 8 -27.5425 2.00000 9 -23.3068 2.00000 10 -23.2989 2.00000 11 -23.2376 2.00000 12 -23.2329 2.00000 13 -23.1816 2.00000 14 -23.1724 2.00000 15 -23.1185 2.00000 16 -23.1132 2.00000 17 -20.6367 2.00000 18 -20.6262 2.00000 19 -20.2054 2.00000 20 -20.1907 2.00000 21 -19.8085 2.00000 22 -19.8085 2.00000 23 -19.7021 2.00000 24 -19.7011 2.00000 25 -19.6951 2.00000 26 -19.6940 2.00000 27 -19.6759 2.00000 28 -19.6754 2.00000 29 -19.6226 2.00000 30 -19.6122 2.00000 31 -19.6012 2.00000 32 -19.5698 2.00000 33 -19.5575 2.00000 34 -19.5250 2.00000 35 -19.4582 2.00000 36 -19.4431 2.00000 37 -19.3227 2.00000 38 -19.3100 2.00000 39 -19.1517 2.00000 40 -19.1502 2.00000 41 -19.1456 2.00000 42 -19.1364 2.00000 43 -19.1249 2.00000 44 -19.0757 2.00000 45 -19.0608 2.00000 46 -19.0484 2.00000 47 -19.0236 2.00000 48 -19.0162 2.00000 49 -18.9878 2.00000 50 -18.9810 2.00000 51 -18.9516 2.00000 52 -18.9246 2.00000 53 -18.9004 2.00000 54 -18.8652 2.00000 55 -18.8315 2.00000 56 -18.8294 2.00000 57 -18.7949 2.00000 58 -18.7927 2.00000 59 -18.7748 2.00000 60 -18.7740 2.00000 61 -18.7295 2.00000 62 -18.7283 2.00000 63 -13.4006 2.00000 64 -13.4003 2.00000 65 -12.9818 2.00000 66 -12.9804 2.00000 67 -12.9514 2.00000 68 -12.9507 2.00000 69 -12.8401 2.00000 70 -12.8388 2.00000 71 -11.4147 2.00000 72 -11.4141 2.00000 73 -11.3891 2.00000 74 -11.3880 2.00000 75 -11.3595 2.00000 76 -11.3593 2.00000 77 -11.1793 2.00000 78 -11.1789 2.00000 79 -11.1678 2.00000 80 -11.1674 2.00000 81 -11.1507 2.00000 82 -11.1501 2.00000 83 -11.1384 2.00000 84 -11.1374 2.00000 85 -11.0971 2.00000 86 -11.0969 2.00000 87 -11.0647 2.00000 88 -11.0646 2.00000 89 -11.0564 2.00000 90 -11.0558 2.00000 91 -11.0510 2.00000 92 -11.0506 2.00000 93 -11.0332 2.00000 94 -11.0332 2.00000 95 -9.3926 2.00000 96 -9.3059 2.00000 97 -9.1510 2.00000 98 -9.0739 2.00000 99 -8.9449 2.00000 100 -8.8394 2.00000 101 -8.7317 2.00000 102 -8.6486 2.00000 103 -8.5073 2.00000 104 -8.4745 2.00000 105 -8.1799 2.00000 106 -8.1563 2.00000 107 -7.7740 2.00000 108 -7.7708 2.00000 109 -7.7366 2.00000 110 -7.6881 2.00000 111 -7.6143 2.00000 112 -7.5990 2.00000 113 -7.5432 2.00000 114 -7.5247 2.00000 115 -7.5137 2.00000 116 -7.5020 2.00000 117 -7.4441 2.00000 118 -7.4371 2.00000 119 -7.4082 2.00000 120 -7.3998 2.00000 121 -7.3585 2.00000 122 -7.3467 2.00000 123 -7.2880 2.00000 124 -7.2477 2.00000 125 -6.9446 2.00000 126 -6.9444 2.00000 127 -6.8756 2.00000 128 -6.8739 2.00000 129 -6.6318 2.00000 130 -6.6289 2.00000 131 -6.6039 2.00000 132 -6.5865 2.00000 133 -6.5020 2.00000 134 -6.4969 2.00000 135 -6.4500 2.00000 136 -6.3875 2.00000 137 -6.3688 2.00000 138 -6.3479 2.00000 139 -6.2018 2.00000 140 -6.1909 2.00000 141 -6.1701 2.00000 142 -6.1531 2.00000 143 -6.0902 2.00000 144 -6.0899 2.00000 145 -5.9883 2.00000 146 -5.9402 2.00000 147 -5.7695 2.00000 148 -5.7330 2.00000 149 -5.5653 2.00000 150 -5.5630 2.00000 151 -5.4125 2.00000 152 -5.3293 2.00000 153 -5.2805 2.00000 154 -5.2752 2.00000 155 -4.8921 2.00000 156 -4.8884 2.00000 157 -4.7665 2.00000 158 -4.7197 2.00000 159 -4.6175 2.00000 160 -4.4980 2.00000 161 -4.4470 2.00000 162 -4.4364 2.00000 163 -4.3955 2.00000 164 -4.2918 2.00000 165 -4.2074 2.00000 166 -4.1516 2.00000 167 -4.0749 2.00000 168 -4.0162 2.00000 169 -3.9126 2.00000 170 -3.7735 2.00000 171 -3.5801 2.00000 172 -3.5729 2.00000 173 -3.5424 2.00000 174 -3.5194 2.00000 175 -3.4505 2.00000 176 -3.4263 2.00000 177 -3.4052 2.00000 178 -3.4034 2.00000 179 -3.3489 2.00000 180 -3.3389 2.00000 181 -3.2312 2.00000 182 -3.2101 2.00000 183 -3.1910 2.00000 184 -3.1676 2.00000 185 -3.1391 2.00000 186 -3.1390 2.00000 187 -3.0998 2.00000 188 -3.0925 2.00000 189 -3.0485 2.00000 190 -3.0331 2.00000 191 -2.9758 2.00000 192 -2.9508 2.00000 193 -2.9418 2.00000 194 -2.9271 2.00000 195 -2.9033 2.00000 196 -2.8689 2.00000 197 -2.8622 2.00000 198 -2.8403 2.00000 199 -2.7695 2.00000 200 -2.7182 2.00000 201 -2.6463 2.00000 202 -2.6459 2.00000 203 -2.5830 2.00000 204 -2.5757 2.00000 205 -2.5255 2.00000 206 -2.5250 2.00000 207 -2.4489 2.00000 208 -2.4351 2.00000 209 -2.4054 2.00000 210 -2.3907 2.00000 211 -2.3177 2.00000 212 -2.3017 2.00000 213 -2.2892 2.00000 214 -2.2859 2.00000 215 -2.2663 2.00000 216 -2.2529 2.00000 217 -2.1781 2.00000 218 -2.1682 2.00000 219 -2.0931 2.00000 220 -2.0663 2.00000 221 -2.0408 2.00000 222 -2.0350 2.00000 223 -1.9568 2.00000 224 -1.8338 2.00000 225 -1.7875 2.00000 226 -1.7577 2.00000 227 -1.7252 2.00000 228 -1.7211 2.00000 229 -1.6242 2.00000 230 -1.6238 2.00000 231 -1.5815 2.00000 232 -1.5690 2.00000 233 -1.5602 2.00000 234 -1.5127 2.00000 235 -1.4847 2.00000 236 -1.4445 2.00000 237 -1.3920 2.00000 238 -1.3621 2.00000 239 -1.3495 2.00000 240 -1.3262 2.00000 241 -1.3193 2.00000 242 -1.2872 2.00000 243 -1.2246 2.00000 244 -1.2231 2.00000 245 -1.1715 2.00000 246 -1.1175 2.00000 247 -1.0920 2.00000 248 -1.0854 2.00000 249 -1.0351 2.00000 250 -1.0277 2.00000 251 -1.0110 2.00000 252 -1.0051 2.00000 253 -0.9786 2.00000 254 -0.9724 2.00000 255 -0.9332 2.00000 256 -0.9116 2.00000 257 -0.8896 2.00000 258 -0.8755 2.00000 259 -0.8730 2.00000 260 -0.8449 2.00000 261 -0.8303 2.00000 262 -0.8125 2.00000 263 -0.7804 2.00000 264 -0.7489 2.00000 265 -0.7378 2.00000 266 -0.7375 2.00000 267 -0.7309 2.00000 268 -0.7262 2.00000 269 -0.7027 2.00000 270 -0.6733 2.00000 271 -0.6708 2.00000 272 -0.6685 2.00000 273 -0.6349 2.00000 274 -0.6155 2.00000 275 -0.5782 2.00000 276 -0.5225 2.00000 277 -0.5119 2.00000 278 -0.4942 2.00000 279 -0.4876 2.00000 280 -0.4629 2.00000 281 4.8846 0.00000 282 4.9627 0.00000 283 5.9278 0.00000 284 6.0296 0.00000 285 6.2480 0.00000 286 6.3994 0.00000 287 6.5810 0.00000 288 6.6611 0.00000 289 6.8139 0.00000 290 6.9680 0.00000 291 6.9962 0.00000 292 7.1039 0.00000 293 7.2440 0.00000 294 7.2549 0.00000 295 7.3547 0.00000 296 7.3772 0.00000 297 7.4388 0.00000 298 7.5577 0.00000 299 7.5997 0.00000 300 7.6627 0.00000 301 7.6704 0.00000 302 7.7106 0.00000 303 7.7569 0.00000 304 7.8257 0.00000 305 7.8476 0.00000 306 7.8567 0.00000 307 7.8924 0.00000 308 7.9637 0.00000 309 7.9998 0.00000 310 8.0022 0.00000 311 8.0706 0.00000 312 8.1087 0.00000 313 8.1194 0.00000 314 8.1832 0.00000 315 8.1892 0.00000 316 8.2091 0.00000 317 8.2473 0.00000 318 8.2749 0.00000 319 8.2875 0.00000 320 8.3119 0.00000 321 8.3560 0.00000 322 8.3898 0.00000 323 8.4627 0.00000 324 8.4772 0.00000 325 8.5074 0.00000 326 8.5633 0.00000 327 8.5740 0.00000 328 8.6057 0.00000 329 8.6720 0.00000 330 8.6746 0.00000 331 8.7156 0.00000 332 8.7206 0.00000 333 8.7798 0.00000 334 8.7798 0.00000 335 8.8042 0.00000 336 8.8378 0.00000 337 8.8877 0.00000 338 8.8912 0.00000 339 8.9311 0.00000 340 8.9398 0.00000 341 8.9513 0.00000 342 8.9638 0.00000 343 9.0319 0.00000 344 9.0966 0.00000 345 9.1316 0.00000 346 9.1520 0.00000 347 9.1797 0.00000 348 9.2031 0.00000 349 9.2735 0.00000 350 9.3035 0.00000 351 9.3331 0.00000 352 9.3749 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.8835 2.00000 2 -27.8835 2.00000 3 -27.6434 2.00000 4 -27.6433 2.00000 5 -27.5498 2.00000 6 -27.5497 2.00000 7 -27.5425 2.00000 8 -27.5425 2.00000 9 -23.3058 2.00000 10 -23.2998 2.00000 11 -23.2388 2.00000 12 -23.2318 2.00000 13 -23.1823 2.00000 14 -23.1717 2.00000 15 -23.1180 2.00000 16 -23.1139 2.00000 17 -20.6367 2.00000 18 -20.6262 2.00000 19 -20.2053 2.00000 20 -20.1907 2.00000 21 -19.8090 2.00000 22 -19.8077 2.00000 23 -19.7039 2.00000 24 -19.6978 2.00000 25 -19.6942 2.00000 26 -19.6933 2.00000 27 -19.6871 2.00000 28 -19.6699 2.00000 29 -19.6265 2.00000 30 -19.6098 2.00000 31 -19.5885 2.00000 32 -19.5756 2.00000 33 -19.5665 2.00000 34 -19.5160 2.00000 35 -19.4593 2.00000 36 -19.4461 2.00000 37 -19.3224 2.00000 38 -19.3106 2.00000 39 -19.1556 2.00000 40 -19.1553 2.00000 41 -19.1336 2.00000 42 -19.1316 2.00000 43 -19.1290 2.00000 44 -19.0786 2.00000 45 -19.0645 2.00000 46 -19.0519 2.00000 47 -19.0117 2.00000 48 -19.0111 2.00000 49 -19.0029 2.00000 50 -18.9753 2.00000 51 -18.9577 2.00000 52 -18.9188 2.00000 53 -18.8975 2.00000 54 -18.8707 2.00000 55 -18.8298 2.00000 56 -18.8289 2.00000 57 -18.7952 2.00000 58 -18.7930 2.00000 59 -18.7750 2.00000 60 -18.7738 2.00000 61 -18.7293 2.00000 62 -18.7286 2.00000 63 -13.4012 2.00000 64 -13.3997 2.00000 65 -12.9828 2.00000 66 -12.9796 2.00000 67 -12.9517 2.00000 68 -12.9501 2.00000 69 -12.8407 2.00000 70 -12.8381 2.00000 71 -11.4152 2.00000 72 -11.4138 2.00000 73 -11.3888 2.00000 74 -11.3882 2.00000 75 -11.3594 2.00000 76 -11.3594 2.00000 77 -11.1810 2.00000 78 -11.1770 2.00000 79 -11.1676 2.00000 80 -11.1639 2.00000 81 -11.1584 2.00000 82 -11.1472 2.00000 83 -11.1406 2.00000 84 -11.1345 2.00000 85 -11.0976 2.00000 86 -11.0976 2.00000 87 -11.0660 2.00000 88 -11.0627 2.00000 89 -11.0576 2.00000 90 -11.0546 2.00000 91 -11.0545 2.00000 92 -11.0470 2.00000 93 -11.0338 2.00000 94 -11.0330 2.00000 95 -9.4232 2.00000 96 -9.2281 2.00000 97 -9.1633 2.00000 98 -9.0370 2.00000 99 -9.0188 2.00000 100 -8.8399 2.00000 101 -8.8033 2.00000 102 -8.5583 2.00000 103 -8.5072 2.00000 104 -8.4830 2.00000 105 -8.1808 2.00000 106 -8.1575 2.00000 107 -7.7788 2.00000 108 -7.7630 2.00000 109 -7.7431 2.00000 110 -7.7052 2.00000 111 -7.5689 2.00000 112 -7.5663 2.00000 113 -7.5538 2.00000 114 -7.5227 2.00000 115 -7.5134 2.00000 116 -7.4798 2.00000 117 -7.4750 2.00000 118 -7.4576 2.00000 119 -7.4099 2.00000 120 -7.4011 2.00000 121 -7.4005 2.00000 122 -7.3654 2.00000 123 -7.2886 2.00000 124 -7.2311 2.00000 125 -6.9621 2.00000 126 -6.8801 2.00000 127 -6.8709 2.00000 128 -6.8625 2.00000 129 -6.7243 2.00000 130 -6.6764 2.00000 131 -6.5460 2.00000 132 -6.5343 2.00000 133 -6.5212 2.00000 134 -6.4622 2.00000 135 -6.4458 2.00000 136 -6.3901 2.00000 137 -6.3865 2.00000 138 -6.3597 2.00000 139 -6.2232 2.00000 140 -6.1781 2.00000 141 -6.1660 2.00000 142 -6.1426 2.00000 143 -6.1001 2.00000 144 -6.0844 2.00000 145 -6.0016 2.00000 146 -5.9244 2.00000 147 -5.7589 2.00000 148 -5.7459 2.00000 149 -5.5643 2.00000 150 -5.5571 2.00000 151 -5.4126 2.00000 152 -5.3318 2.00000 153 -5.3287 2.00000 154 -5.2224 2.00000 155 -4.9142 2.00000 156 -4.8673 2.00000 157 -4.7404 2.00000 158 -4.6935 2.00000 159 -4.6842 2.00000 160 -4.5115 2.00000 161 -4.4516 2.00000 162 -4.4219 2.00000 163 -4.3859 2.00000 164 -4.2817 2.00000 165 -4.2199 2.00000 166 -4.1466 2.00000 167 -4.1066 2.00000 168 -3.9922 2.00000 169 -3.9193 2.00000 170 -3.7515 2.00000 171 -3.6235 2.00000 172 -3.5968 2.00000 173 -3.5598 2.00000 174 -3.4611 2.00000 175 -3.4523 2.00000 176 -3.4349 2.00000 177 -3.4080 2.00000 178 -3.4064 2.00000 179 -3.3686 2.00000 180 -3.3321 2.00000 181 -3.2157 2.00000 182 -3.2040 2.00000 183 -3.2031 2.00000 184 -3.1865 2.00000 185 -3.1735 2.00000 186 -3.0955 2.00000 187 -3.0945 2.00000 188 -3.0566 2.00000 189 -3.0434 2.00000 190 -3.0353 2.00000 191 -2.9602 2.00000 192 -2.9562 2.00000 193 -2.9454 2.00000 194 -2.9009 2.00000 195 -2.8952 2.00000 196 -2.8811 2.00000 197 -2.8564 2.00000 198 -2.8447 2.00000 199 -2.7469 2.00000 200 -2.7310 2.00000 201 -2.6529 2.00000 202 -2.5815 2.00000 203 -2.5703 2.00000 204 -2.5672 2.00000 205 -2.5445 2.00000 206 -2.5425 2.00000 207 -2.5272 2.00000 208 -2.4154 2.00000 209 -2.4070 2.00000 210 -2.3820 2.00000 211 -2.3524 2.00000 212 -2.3145 2.00000 213 -2.3003 2.00000 214 -2.2744 2.00000 215 -2.2581 2.00000 216 -2.2241 2.00000 217 -2.1951 2.00000 218 -2.1526 2.00000 219 -2.0914 2.00000 220 -2.0875 2.00000 221 -2.0373 2.00000 222 -2.0137 2.00000 223 -1.9834 2.00000 224 -1.8150 2.00000 225 -1.8052 2.00000 226 -1.7783 2.00000 227 -1.7219 2.00000 228 -1.6934 2.00000 229 -1.6446 2.00000 230 -1.6104 2.00000 231 -1.5780 2.00000 232 -1.5779 2.00000 233 -1.5309 2.00000 234 -1.5243 2.00000 235 -1.4835 2.00000 236 -1.4349 2.00000 237 -1.4109 2.00000 238 -1.3618 2.00000 239 -1.3545 2.00000 240 -1.3245 2.00000 241 -1.3234 2.00000 242 -1.2819 2.00000 243 -1.2787 2.00000 244 -1.2146 2.00000 245 -1.1751 2.00000 246 -1.1161 2.00000 247 -1.0736 2.00000 248 -1.0633 2.00000 249 -1.0209 2.00000 250 -1.0181 2.00000 251 -1.0105 2.00000 252 -1.0009 2.00000 253 -0.9996 2.00000 254 -0.9929 2.00000 255 -0.9376 2.00000 256 -0.8900 2.00000 257 -0.8892 2.00000 258 -0.8715 2.00000 259 -0.8540 2.00000 260 -0.8349 2.00000 261 -0.7990 2.00000 262 -0.7954 2.00000 263 -0.7936 2.00000 264 -0.7884 2.00000 265 -0.7620 2.00000 266 -0.7466 2.00000 267 -0.7398 2.00000 268 -0.7295 2.00000 269 -0.7120 2.00000 270 -0.6737 2.00000 271 -0.6734 2.00000 272 -0.6448 2.00000 273 -0.6410 2.00000 274 -0.6095 2.00000 275 -0.5697 2.00000 276 -0.5579 2.00000 277 -0.5194 2.00000 278 -0.4965 2.00000 279 -0.4607 2.00000 280 -0.4564 2.00000 281 5.0071 0.00000 282 5.1501 0.00000 283 5.3436 0.00000 284 6.1508 0.00000 285 6.2306 0.00000 286 6.5257 0.00000 287 6.5730 0.00000 288 6.5876 0.00000 289 6.8008 0.00000 290 6.8672 0.00000 291 7.1680 0.00000 292 7.1937 0.00000 293 7.2094 0.00000 294 7.2799 0.00000 295 7.3616 0.00000 296 7.4775 0.00000 297 7.5526 0.00000 298 7.5645 0.00000 299 7.5733 0.00000 300 7.6452 0.00000 301 7.6473 0.00000 302 7.7153 0.00000 303 7.7960 0.00000 304 7.8522 0.00000 305 7.8579 0.00000 306 7.8616 0.00000 307 7.8803 0.00000 308 7.9400 0.00000 309 7.9533 0.00000 310 7.9836 0.00000 311 8.0241 0.00000 312 8.0730 0.00000 313 8.1249 0.00000 314 8.1492 0.00000 315 8.1727 0.00000 316 8.2324 0.00000 317 8.2899 0.00000 318 8.3050 0.00000 319 8.3227 0.00000 320 8.3334 0.00000 321 8.3449 0.00000 322 8.4431 0.00000 323 8.4442 0.00000 324 8.4950 0.00000 325 8.5008 0.00000 326 8.5062 0.00000 327 8.5696 0.00000 328 8.5884 0.00000 329 8.6249 0.00000 330 8.6435 0.00000 331 8.6481 0.00000 332 8.7070 0.00000 333 8.7918 0.00000 334 8.7990 0.00000 335 8.8101 0.00000 336 8.8396 0.00000 337 8.8435 0.00000 338 8.8702 0.00000 339 8.8797 0.00000 340 8.9887 0.00000 341 8.9925 0.00000 342 9.0198 0.00000 343 9.0484 0.00000 344 9.0636 0.00000 345 9.0805 0.00000 346 9.0862 0.00000 347 9.1525 0.00000 348 9.2606 0.00000 349 9.2659 0.00000 350 9.2837 0.00000 351 9.2946 0.00000 352 9.3375 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.8835 2.00000 2 -27.8835 2.00000 3 -27.6434 2.00000 4 -27.6433 2.00000 5 -27.5497 2.00000 6 -27.5497 2.00000 7 -27.5426 2.00000 8 -27.5425 2.00000 9 -23.3071 2.00000 10 -23.2971 2.00000 11 -23.2363 2.00000 12 -23.2336 2.00000 13 -23.1817 2.00000 14 -23.1736 2.00000 15 -23.1195 2.00000 16 -23.1128 2.00000 17 -20.6326 2.00000 18 -20.6302 2.00000 19 -20.1987 2.00000 20 -20.1975 2.00000 21 -19.8126 2.00000 22 -19.8062 2.00000 23 -19.7134 2.00000 24 -19.7036 2.00000 25 -19.6954 2.00000 26 -19.6949 2.00000 27 -19.6739 2.00000 28 -19.6710 2.00000 29 -19.6165 2.00000 30 -19.6049 2.00000 31 -19.6027 2.00000 32 -19.5704 2.00000 33 -19.5592 2.00000 34 -19.5160 2.00000 35 -19.4936 2.00000 36 -19.4037 2.00000 37 -19.3418 2.00000 38 -19.2815 2.00000 39 -19.1465 2.00000 40 -19.1465 2.00000 41 -19.1458 2.00000 42 -19.1442 2.00000 43 -19.1292 2.00000 44 -19.0727 2.00000 45 -19.0721 2.00000 46 -19.0363 2.00000 47 -19.0318 2.00000 48 -19.0117 2.00000 49 -18.9918 2.00000 50 -18.9888 2.00000 51 -18.9509 2.00000 52 -18.9263 2.00000 53 -18.9045 2.00000 54 -18.8640 2.00000 55 -18.8329 2.00000 56 -18.8303 2.00000 57 -18.7983 2.00000 58 -18.7896 2.00000 59 -18.7738 2.00000 60 -18.7730 2.00000 61 -18.7296 2.00000 62 -18.7271 2.00000 63 -13.4043 2.00000 64 -13.4043 2.00000 65 -12.9852 2.00000 66 -12.9815 2.00000 67 -12.9417 2.00000 68 -12.9417 2.00000 69 -12.8404 2.00000 70 -12.8383 2.00000 71 -11.4164 2.00000 72 -11.4153 2.00000 73 -11.3898 2.00000 74 -11.3880 2.00000 75 -11.3644 2.00000 76 -11.3639 2.00000 77 -11.1791 2.00000 78 -11.1737 2.00000 79 -11.1678 2.00000 80 -11.1626 2.00000 81 -11.1579 2.00000 82 -11.1474 2.00000 83 -11.1419 2.00000 84 -11.1351 2.00000 85 -11.0979 2.00000 86 -11.0963 2.00000 87 -11.0657 2.00000 88 -11.0629 2.00000 89 -11.0580 2.00000 90 -11.0556 2.00000 91 -11.0526 2.00000 92 -11.0482 2.00000 93 -11.0337 2.00000 94 -11.0320 2.00000 95 -9.3319 2.00000 96 -9.1686 2.00000 97 -9.1354 2.00000 98 -9.0883 2.00000 99 -8.9321 2.00000 100 -8.9015 2.00000 101 -8.8873 2.00000 102 -8.7369 2.00000 103 -8.5000 2.00000 104 -8.4885 2.00000 105 -8.1730 2.00000 106 -8.1725 2.00000 107 -7.7673 2.00000 108 -7.7663 2.00000 109 -7.7422 2.00000 110 -7.6913 2.00000 111 -7.6248 2.00000 112 -7.5737 2.00000 113 -7.5565 2.00000 114 -7.5181 2.00000 115 -7.5117 2.00000 116 -7.4846 2.00000 117 -7.4449 2.00000 118 -7.4313 2.00000 119 -7.4215 2.00000 120 -7.3725 2.00000 121 -7.3451 2.00000 122 -7.3294 2.00000 123 -7.3097 2.00000 124 -7.2348 2.00000 125 -6.9832 2.00000 126 -6.9426 2.00000 127 -6.8180 2.00000 128 -6.7851 2.00000 129 -6.6811 2.00000 130 -6.6629 2.00000 131 -6.5711 2.00000 132 -6.5560 2.00000 133 -6.5099 2.00000 134 -6.4521 2.00000 135 -6.4274 2.00000 136 -6.3694 2.00000 137 -6.3161 2.00000 138 -6.3022 2.00000 139 -6.2813 2.00000 140 -6.2652 2.00000 141 -6.2432 2.00000 142 -6.1357 2.00000 143 -6.1185 2.00000 144 -6.1141 2.00000 145 -5.9569 2.00000 146 -5.9564 2.00000 147 -5.7787 2.00000 148 -5.7096 2.00000 149 -5.5877 2.00000 150 -5.5651 2.00000 151 -5.4233 2.00000 152 -5.3193 2.00000 153 -5.2384 2.00000 154 -5.2382 2.00000 155 -4.9571 2.00000 156 -4.8741 2.00000 157 -4.7804 2.00000 158 -4.6803 2.00000 159 -4.6162 2.00000 160 -4.5532 2.00000 161 -4.4467 2.00000 162 -4.3913 2.00000 163 -4.3824 2.00000 164 -4.2833 2.00000 165 -4.2384 2.00000 166 -4.1216 2.00000 167 -4.1209 2.00000 168 -3.9792 2.00000 169 -3.8807 2.00000 170 -3.8315 2.00000 171 -3.6222 2.00000 172 -3.5805 2.00000 173 -3.5164 2.00000 174 -3.5149 2.00000 175 -3.4440 2.00000 176 -3.4313 2.00000 177 -3.4088 2.00000 178 -3.3769 2.00000 179 -3.3734 2.00000 180 -3.3358 2.00000 181 -3.1788 2.00000 182 -3.1595 2.00000 183 -3.1567 2.00000 184 -3.1358 2.00000 185 -3.1331 2.00000 186 -3.1025 2.00000 187 -3.0890 2.00000 188 -3.0781 2.00000 189 -3.0531 2.00000 190 -3.0522 2.00000 191 -3.0222 2.00000 192 -2.9788 2.00000 193 -2.9525 2.00000 194 -2.9276 2.00000 195 -2.8970 2.00000 196 -2.8583 2.00000 197 -2.8054 2.00000 198 -2.8043 2.00000 199 -2.7951 2.00000 200 -2.7264 2.00000 201 -2.6661 2.00000 202 -2.6392 2.00000 203 -2.5847 2.00000 204 -2.5799 2.00000 205 -2.5690 2.00000 206 -2.5608 2.00000 207 -2.5290 2.00000 208 -2.5038 2.00000 209 -2.4350 2.00000 210 -2.4259 2.00000 211 -2.3823 2.00000 212 -2.3647 2.00000 213 -2.2504 2.00000 214 -2.2297 2.00000 215 -2.2048 2.00000 216 -2.1977 2.00000 217 -2.1642 2.00000 218 -2.1238 2.00000 219 -2.0832 2.00000 220 -2.0218 2.00000 221 -2.0095 2.00000 222 -1.9706 2.00000 223 -1.8401 2.00000 224 -1.7852 2.00000 225 -1.7819 2.00000 226 -1.7649 2.00000 227 -1.7596 2.00000 228 -1.7243 2.00000 229 -1.6531 2.00000 230 -1.6492 2.00000 231 -1.5984 2.00000 232 -1.5620 2.00000 233 -1.5544 2.00000 234 -1.5448 2.00000 235 -1.5159 2.00000 236 -1.4699 2.00000 237 -1.4682 2.00000 238 -1.4576 2.00000 239 -1.3626 2.00000 240 -1.3260 2.00000 241 -1.2865 2.00000 242 -1.2850 2.00000 243 -1.2110 2.00000 244 -1.1873 2.00000 245 -1.1344 2.00000 246 -1.1069 2.00000 247 -1.0918 2.00000 248 -1.0778 2.00000 249 -1.0728 2.00000 250 -1.0188 2.00000 251 -1.0180 2.00000 252 -1.0011 2.00000 253 -0.9805 2.00000 254 -0.9373 2.00000 255 -0.9336 2.00000 256 -0.9205 2.00000 257 -0.8978 2.00000 258 -0.8791 2.00000 259 -0.8742 2.00000 260 -0.8729 2.00000 261 -0.8349 2.00000 262 -0.7977 2.00000 263 -0.7896 2.00000 264 -0.7738 2.00000 265 -0.7735 2.00000 266 -0.7688 2.00000 267 -0.7345 2.00000 268 -0.7341 2.00000 269 -0.7115 2.00000 270 -0.7099 2.00000 271 -0.7000 2.00000 272 -0.6664 2.00000 273 -0.6345 2.00000 274 -0.5852 2.00000 275 -0.5539 2.00000 276 -0.5335 2.00000 277 -0.5243 2.00000 278 -0.5038 2.00000 279 -0.4619 2.00000 280 -0.4560 2.00000 281 5.1042 0.00000 282 5.1594 0.00000 283 5.8904 0.00000 284 6.0237 0.00000 285 6.1989 0.00000 286 6.2154 0.00000 287 6.6056 0.00000 288 6.7189 0.00000 289 6.7669 0.00000 290 6.9914 0.00000 291 7.0227 0.00000 292 7.0823 0.00000 293 7.1268 0.00000 294 7.1306 0.00000 295 7.3560 0.00000 296 7.3829 0.00000 297 7.3911 0.00000 298 7.5331 0.00000 299 7.5401 0.00000 300 7.6028 0.00000 301 7.6091 0.00000 302 7.6915 0.00000 303 7.7360 0.00000 304 7.7864 0.00000 305 7.7981 0.00000 306 7.8383 0.00000 307 7.9093 0.00000 308 7.9438 0.00000 309 8.0286 0.00000 310 8.0611 0.00000 311 8.0809 0.00000 312 8.1072 0.00000 313 8.1130 0.00000 314 8.1195 0.00000 315 8.1200 0.00000 316 8.2000 0.00000 317 8.2146 0.00000 318 8.2797 0.00000 319 8.2915 0.00000 320 8.4313 0.00000 321 8.4462 0.00000 322 8.4502 0.00000 323 8.4560 0.00000 324 8.5227 0.00000 325 8.5431 0.00000 326 8.5482 0.00000 327 8.5979 0.00000 328 8.6116 0.00000 329 8.6256 0.00000 330 8.6788 0.00000 331 8.7355 0.00000 332 8.7645 0.00000 333 8.7728 0.00000 334 8.7739 0.00000 335 8.8621 0.00000 336 8.9030 0.00000 337 8.9168 0.00000 338 8.9415 0.00000 339 8.9530 0.00000 340 9.0136 0.00000 341 9.0308 0.00000 342 9.0503 0.00000 343 9.1034 0.00000 344 9.1249 0.00000 345 9.1745 0.00000 346 9.1769 0.00000 347 9.1833 0.00000 348 9.2431 0.00000 349 9.2637 0.00000 350 9.3137 0.00000 351 9.3217 0.00000 352 9.3220 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.8835 2.00000 2 -27.8835 2.00000 3 -27.6433 2.00000 4 -27.6433 2.00000 5 -27.5497 2.00000 6 -27.5497 2.00000 7 -27.5425 2.00000 8 -27.5425 2.00000 9 -23.3062 2.00000 10 -23.2981 2.00000 11 -23.2374 2.00000 12 -23.2326 2.00000 13 -23.1824 2.00000 14 -23.1730 2.00000 15 -23.1189 2.00000 16 -23.1135 2.00000 17 -20.6328 2.00000 18 -20.6304 2.00000 19 -20.1988 2.00000 20 -20.1977 2.00000 21 -19.8105 2.00000 22 -19.8094 2.00000 23 -19.7074 2.00000 24 -19.7038 2.00000 25 -19.6991 2.00000 26 -19.6938 2.00000 27 -19.6738 2.00000 28 -19.6716 2.00000 29 -19.6309 2.00000 30 -19.5999 2.00000 31 -19.5885 2.00000 32 -19.5741 2.00000 33 -19.5604 2.00000 34 -19.5310 2.00000 35 -19.4803 2.00000 36 -19.4038 2.00000 37 -19.3431 2.00000 38 -19.2807 2.00000 39 -19.1502 2.00000 40 -19.1478 2.00000 41 -19.1441 2.00000 42 -19.1392 2.00000 43 -19.1347 2.00000 44 -19.0715 2.00000 45 -19.0642 2.00000 46 -19.0575 2.00000 47 -19.0137 2.00000 48 -19.0101 2.00000 49 -18.9987 2.00000 50 -18.9888 2.00000 51 -18.9511 2.00000 52 -18.9231 2.00000 53 -18.9040 2.00000 54 -18.8677 2.00000 55 -18.8323 2.00000 56 -18.8294 2.00000 57 -18.7952 2.00000 58 -18.7931 2.00000 59 -18.7740 2.00000 60 -18.7733 2.00000 61 -18.7289 2.00000 62 -18.7279 2.00000 63 -13.4047 2.00000 64 -13.4040 2.00000 65 -12.9837 2.00000 66 -12.9831 2.00000 67 -12.9422 2.00000 68 -12.9411 2.00000 69 -12.8395 2.00000 70 -12.8390 2.00000 71 -11.4163 2.00000 72 -11.4157 2.00000 73 -11.3895 2.00000 74 -11.3883 2.00000 75 -11.3644 2.00000 76 -11.3638 2.00000 77 -11.1765 2.00000 78 -11.1762 2.00000 79 -11.1675 2.00000 80 -11.1669 2.00000 81 -11.1509 2.00000 82 -11.1503 2.00000 83 -11.1397 2.00000 84 -11.1384 2.00000 85 -11.0970 2.00000 86 -11.0969 2.00000 87 -11.0648 2.00000 88 -11.0644 2.00000 89 -11.0567 2.00000 90 -11.0564 2.00000 91 -11.0507 2.00000 92 -11.0505 2.00000 93 -11.0328 2.00000 94 -11.0325 2.00000 95 -9.3356 2.00000 96 -9.1485 2.00000 97 -9.1318 2.00000 98 -9.0969 2.00000 99 -8.9185 2.00000 100 -8.9178 2.00000 101 -8.9033 2.00000 102 -8.7288 2.00000 103 -8.4998 2.00000 104 -8.4895 2.00000 105 -8.1720 2.00000 106 -8.1720 2.00000 107 -7.7670 2.00000 108 -7.7662 2.00000 109 -7.7223 2.00000 110 -7.7175 2.00000 111 -7.6098 2.00000 112 -7.5941 2.00000 113 -7.5491 2.00000 114 -7.5087 2.00000 115 -7.5036 2.00000 116 -7.4697 2.00000 117 -7.4545 2.00000 118 -7.4286 2.00000 119 -7.4057 2.00000 120 -7.4008 2.00000 121 -7.3570 2.00000 122 -7.3309 2.00000 123 -7.3174 2.00000 124 -7.2274 2.00000 125 -6.9929 2.00000 126 -6.9578 2.00000 127 -6.8154 2.00000 128 -6.7784 2.00000 129 -6.6648 2.00000 130 -6.6180 2.00000 131 -6.5894 2.00000 132 -6.5824 2.00000 133 -6.4825 2.00000 134 -6.4803 2.00000 135 -6.4378 2.00000 136 -6.3793 2.00000 137 -6.3046 2.00000 138 -6.3045 2.00000 139 -6.2952 2.00000 140 -6.2534 2.00000 141 -6.2013 2.00000 142 -6.1445 2.00000 143 -6.1365 2.00000 144 -6.1190 2.00000 145 -5.9763 2.00000 146 -5.9372 2.00000 147 -5.7588 2.00000 148 -5.7273 2.00000 149 -5.5867 2.00000 150 -5.5468 2.00000 151 -5.4238 2.00000 152 -5.3208 2.00000 153 -5.2585 2.00000 154 -5.2369 2.00000 155 -4.9189 2.00000 156 -4.9145 2.00000 157 -4.7523 2.00000 158 -4.7079 2.00000 159 -4.6322 2.00000 160 -4.4855 2.00000 161 -4.4537 2.00000 162 -4.4447 2.00000 163 -4.3754 2.00000 164 -4.2922 2.00000 165 -4.2365 2.00000 166 -4.1206 2.00000 167 -4.1130 2.00000 168 -3.9889 2.00000 169 -3.8780 2.00000 170 -3.8366 2.00000 171 -3.6206 2.00000 172 -3.5827 2.00000 173 -3.5617 2.00000 174 -3.4540 2.00000 175 -3.4411 2.00000 176 -3.4218 2.00000 177 -3.4145 2.00000 178 -3.3869 2.00000 179 -3.3812 2.00000 180 -3.3265 2.00000 181 -3.1783 2.00000 182 -3.1616 2.00000 183 -3.1427 2.00000 184 -3.1285 2.00000 185 -3.1175 2.00000 186 -3.0975 2.00000 187 -3.0880 2.00000 188 -3.0780 2.00000 189 -3.0628 2.00000 190 -3.0557 2.00000 191 -3.0459 2.00000 192 -2.9905 2.00000 193 -2.9900 2.00000 194 -2.9018 2.00000 195 -2.8573 2.00000 196 -2.8560 2.00000 197 -2.8237 2.00000 198 -2.7870 2.00000 199 -2.7554 2.00000 200 -2.7277 2.00000 201 -2.6587 2.00000 202 -2.6540 2.00000 203 -2.6288 2.00000 204 -2.6045 2.00000 205 -2.5697 2.00000 206 -2.5567 2.00000 207 -2.5444 2.00000 208 -2.5392 2.00000 209 -2.4011 2.00000 210 -2.3760 2.00000 211 -2.3705 2.00000 212 -2.3095 2.00000 213 -2.2873 2.00000 214 -2.2554 2.00000 215 -2.2195 2.00000 216 -2.2047 2.00000 217 -2.1377 2.00000 218 -2.1366 2.00000 219 -2.0983 2.00000 220 -2.0336 2.00000 221 -2.0064 2.00000 222 -1.9540 2.00000 223 -1.8494 2.00000 224 -1.7930 2.00000 225 -1.7824 2.00000 226 -1.7758 2.00000 227 -1.7566 2.00000 228 -1.7237 2.00000 229 -1.6627 2.00000 230 -1.6238 2.00000 231 -1.6028 2.00000 232 -1.5616 2.00000 233 -1.5609 2.00000 234 -1.5343 2.00000 235 -1.4978 2.00000 236 -1.4908 2.00000 237 -1.4655 2.00000 238 -1.4593 2.00000 239 -1.3465 2.00000 240 -1.3383 2.00000 241 -1.3019 2.00000 242 -1.2826 2.00000 243 -1.2043 2.00000 244 -1.2035 2.00000 245 -1.1581 2.00000 246 -1.1055 2.00000 247 -1.0747 2.00000 248 -1.0619 2.00000 249 -1.0366 2.00000 250 -1.0306 2.00000 251 -1.0259 2.00000 252 -1.0029 2.00000 253 -0.9958 2.00000 254 -0.9656 2.00000 255 -0.9137 2.00000 256 -0.9032 2.00000 257 -0.9005 2.00000 258 -0.8904 2.00000 259 -0.8676 2.00000 260 -0.8423 2.00000 261 -0.8339 2.00000 262 -0.8089 2.00000 263 -0.7950 2.00000 264 -0.7708 2.00000 265 -0.7669 2.00000 266 -0.7574 2.00000 267 -0.7514 2.00000 268 -0.7317 2.00000 269 -0.7051 2.00000 270 -0.7018 2.00000 271 -0.7003 2.00000 272 -0.6809 2.00000 273 -0.6260 2.00000 274 -0.6173 2.00000 275 -0.5780 2.00000 276 -0.5262 2.00000 277 -0.4960 2.00000 278 -0.4931 2.00000 279 -0.4808 2.00000 280 -0.4585 2.00000 281 5.2234 0.00000 282 5.2734 0.00000 283 5.6637 0.00000 284 5.8062 0.00000 285 6.3391 0.00000 286 6.3737 0.00000 287 6.4478 0.00000 288 6.4998 0.00000 289 6.8491 0.00000 290 6.9078 0.00000 291 7.0074 0.00000 292 7.1316 0.00000 293 7.2133 0.00000 294 7.3316 0.00000 295 7.3384 0.00000 296 7.4156 0.00000 297 7.4328 0.00000 298 7.4899 0.00000 299 7.5383 0.00000 300 7.6324 0.00000 301 7.6360 0.00000 302 7.6449 0.00000 303 7.7226 0.00000 304 7.8310 0.00000 305 7.8488 0.00000 306 7.8766 0.00000 307 7.9427 0.00000 308 7.9862 0.00000 309 7.9932 0.00000 310 8.0240 0.00000 311 8.0616 0.00000 312 8.1132 0.00000 313 8.1182 0.00000 314 8.1565 0.00000 315 8.1821 0.00000 316 8.2126 0.00000 317 8.2304 0.00000 318 8.2513 0.00000 319 8.2743 0.00000 320 8.3230 0.00000 321 8.3502 0.00000 322 8.3773 0.00000 323 8.4021 0.00000 324 8.5206 0.00000 325 8.5248 0.00000 326 8.5492 0.00000 327 8.5686 0.00000 328 8.6110 0.00000 329 8.7055 0.00000 330 8.7171 0.00000 331 8.7283 0.00000 332 8.7614 0.00000 333 8.7629 0.00000 334 8.8323 0.00000 335 8.8403 0.00000 336 8.8883 0.00000 337 8.9070 0.00000 338 8.9214 0.00000 339 8.9543 0.00000 340 8.9867 0.00000 341 9.0033 0.00000 342 9.0766 0.00000 343 9.1001 0.00000 344 9.1094 0.00000 345 9.1572 0.00000 346 9.1610 0.00000 347 9.2330 0.00000 348 9.2546 0.00000 349 9.2717 0.00000 350 9.3129 0.00000 351 9.3421 0.00000 352 9.3828 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.8835 2.00000 2 -27.8835 2.00000 3 -27.6434 2.00000 4 -27.6433 2.00000 5 -27.5498 2.00000 6 -27.5497 2.00000 7 -27.5426 2.00000 8 -27.5425 2.00000 9 -23.3052 2.00000 10 -23.2991 2.00000 11 -23.2385 2.00000 12 -23.2315 2.00000 13 -23.1830 2.00000 14 -23.1723 2.00000 15 -23.1183 2.00000 16 -23.1142 2.00000 17 -20.6327 2.00000 18 -20.6304 2.00000 19 -20.1988 2.00000 20 -20.1977 2.00000 21 -19.8116 2.00000 22 -19.8090 2.00000 23 -19.7078 2.00000 24 -19.7035 2.00000 25 -19.6939 2.00000 26 -19.6934 2.00000 27 -19.6716 2.00000 28 -19.6711 2.00000 29 -19.6470 2.00000 30 -19.5945 2.00000 31 -19.5814 2.00000 32 -19.5723 2.00000 33 -19.5718 2.00000 34 -19.5131 2.00000 35 -19.4930 2.00000 36 -19.4050 2.00000 37 -19.3437 2.00000 38 -19.2787 2.00000 39 -19.1542 2.00000 40 -19.1438 2.00000 41 -19.1399 2.00000 42 -19.1390 2.00000 43 -19.1371 2.00000 44 -19.0744 2.00000 45 -19.0719 2.00000 46 -19.0393 2.00000 47 -19.0294 2.00000 48 -19.0148 2.00000 49 -18.9906 2.00000 50 -18.9858 2.00000 51 -18.9537 2.00000 52 -18.9198 2.00000 53 -18.9027 2.00000 54 -18.8683 2.00000 55 -18.8346 2.00000 56 -18.8299 2.00000 57 -18.7958 2.00000 58 -18.7916 2.00000 59 -18.7743 2.00000 60 -18.7729 2.00000 61 -18.7285 2.00000 62 -18.7283 2.00000 63 -13.4051 2.00000 64 -13.4036 2.00000 65 -12.9846 2.00000 66 -12.9823 2.00000 67 -12.9429 2.00000 68 -12.9401 2.00000 69 -12.8406 2.00000 70 -12.8377 2.00000 71 -11.4162 2.00000 72 -11.4160 2.00000 73 -11.3909 2.00000 74 -11.3869 2.00000 75 -11.3642 2.00000 76 -11.3640 2.00000 77 -11.1785 2.00000 78 -11.1737 2.00000 79 -11.1674 2.00000 80 -11.1639 2.00000 81 -11.1586 2.00000 82 -11.1472 2.00000 83 -11.1414 2.00000 84 -11.1361 2.00000 85 -11.0975 2.00000 86 -11.0974 2.00000 87 -11.0660 2.00000 88 -11.0625 2.00000 89 -11.0594 2.00000 90 -11.0546 2.00000 91 -11.0532 2.00000 92 -11.0475 2.00000 93 -11.0338 2.00000 94 -11.0316 2.00000 95 -9.3382 2.00000 96 -9.1387 2.00000 97 -9.1242 2.00000 98 -9.0825 2.00000 99 -8.9770 2.00000 100 -8.9166 2.00000 101 -8.8797 2.00000 102 -8.7220 2.00000 103 -8.5005 2.00000 104 -8.4908 2.00000 105 -8.1719 2.00000 106 -8.1714 2.00000 107 -7.7729 2.00000 108 -7.7598 2.00000 109 -7.7315 2.00000 110 -7.6920 2.00000 111 -7.6219 2.00000 112 -7.5635 2.00000 113 -7.5499 2.00000 114 -7.5227 2.00000 115 -7.5082 2.00000 116 -7.4620 2.00000 117 -7.4531 2.00000 118 -7.4183 2.00000 119 -7.4175 2.00000 120 -7.4054 2.00000 121 -7.3918 2.00000 122 -7.3722 2.00000 123 -7.2997 2.00000 124 -7.2050 2.00000 125 -6.9679 2.00000 126 -6.9573 2.00000 127 -6.7913 2.00000 128 -6.7602 2.00000 129 -6.6960 2.00000 130 -6.6823 2.00000 131 -6.5853 2.00000 132 -6.5300 2.00000 133 -6.5185 2.00000 134 -6.4689 2.00000 135 -6.4494 2.00000 136 -6.3728 2.00000 137 -6.3092 2.00000 138 -6.2875 2.00000 139 -6.2865 2.00000 140 -6.2471 2.00000 141 -6.1902 2.00000 142 -6.1859 2.00000 143 -6.1200 2.00000 144 -6.1138 2.00000 145 -5.9965 2.00000 146 -5.9131 2.00000 147 -5.7474 2.00000 148 -5.7447 2.00000 149 -5.5845 2.00000 150 -5.5329 2.00000 151 -5.4242 2.00000 152 -5.3201 2.00000 153 -5.2969 2.00000 154 -5.2050 2.00000 155 -4.9454 2.00000 156 -4.8958 2.00000 157 -4.7571 2.00000 158 -4.6815 2.00000 159 -4.6671 2.00000 160 -4.4424 2.00000 161 -4.4423 2.00000 162 -4.4277 2.00000 163 -4.4266 2.00000 164 -4.3191 2.00000 165 -4.2304 2.00000 166 -4.1313 2.00000 167 -4.1283 2.00000 168 -3.9740 2.00000 169 -3.8610 2.00000 170 -3.8237 2.00000 171 -3.6464 2.00000 172 -3.6275 2.00000 173 -3.4898 2.00000 174 -3.4589 2.00000 175 -3.4433 2.00000 176 -3.4355 2.00000 177 -3.4030 2.00000 178 -3.3978 2.00000 179 -3.3803 2.00000 180 -3.3441 2.00000 181 -3.1617 2.00000 182 -3.1486 2.00000 183 -3.1415 2.00000 184 -3.1402 2.00000 185 -3.1132 2.00000 186 -3.1029 2.00000 187 -3.0761 2.00000 188 -3.0425 2.00000 189 -3.0424 2.00000 190 -3.0333 2.00000 191 -3.0172 2.00000 192 -2.9937 2.00000 193 -2.9906 2.00000 194 -2.9665 2.00000 195 -2.9205 2.00000 196 -2.8583 2.00000 197 -2.8162 2.00000 198 -2.7667 2.00000 199 -2.7379 2.00000 200 -2.7315 2.00000 201 -2.6331 2.00000 202 -2.6304 2.00000 203 -2.6173 2.00000 204 -2.6056 2.00000 205 -2.6027 2.00000 206 -2.5628 2.00000 207 -2.5581 2.00000 208 -2.5038 2.00000 209 -2.4300 2.00000 210 -2.3959 2.00000 211 -2.3895 2.00000 212 -2.3134 2.00000 213 -2.2793 2.00000 214 -2.2484 2.00000 215 -2.2432 2.00000 216 -2.1829 2.00000 217 -2.1371 2.00000 218 -2.1315 2.00000 219 -2.0946 2.00000 220 -2.0266 2.00000 221 -2.0067 2.00000 222 -1.9705 2.00000 223 -1.8441 2.00000 224 -1.8083 2.00000 225 -1.7918 2.00000 226 -1.7704 2.00000 227 -1.7536 2.00000 228 -1.7147 2.00000 229 -1.6620 2.00000 230 -1.6188 2.00000 231 -1.5962 2.00000 232 -1.5692 2.00000 233 -1.5548 2.00000 234 -1.5411 2.00000 235 -1.5034 2.00000 236 -1.4785 2.00000 237 -1.4727 2.00000 238 -1.4481 2.00000 239 -1.3608 2.00000 240 -1.3352 2.00000 241 -1.3087 2.00000 242 -1.2814 2.00000 243 -1.2432 2.00000 244 -1.2116 2.00000 245 -1.1262 2.00000 246 -1.1080 2.00000 247 -1.0578 2.00000 248 -1.0510 2.00000 249 -1.0299 2.00000 250 -1.0251 2.00000 251 -1.0200 2.00000 252 -1.0194 2.00000 253 -1.0053 2.00000 254 -0.9513 2.00000 255 -0.9141 2.00000 256 -0.9095 2.00000 257 -0.8949 2.00000 258 -0.8722 2.00000 259 -0.8704 2.00000 260 -0.8637 2.00000 261 -0.8269 2.00000 262 -0.7979 2.00000 263 -0.7907 2.00000 264 -0.7843 2.00000 265 -0.7631 2.00000 266 -0.7548 2.00000 267 -0.7521 2.00000 268 -0.7508 2.00000 269 -0.7120 2.00000 270 -0.6989 2.00000 271 -0.6816 2.00000 272 -0.6801 2.00000 273 -0.6320 2.00000 274 -0.6237 2.00000 275 -0.5857 2.00000 276 -0.5344 2.00000 277 -0.5151 2.00000 278 -0.4842 2.00000 279 -0.4605 2.00000 280 -0.4550 2.00000 281 5.2873 0.00000 282 5.3111 0.00000 283 5.8050 0.00000 284 5.8698 0.00000 285 5.9069 0.00000 286 6.1400 0.00000 287 6.5737 0.00000 288 6.6590 0.00000 289 6.7396 0.00000 290 6.8281 0.00000 291 7.0930 0.00000 292 7.1666 0.00000 293 7.2934 0.00000 294 7.3185 0.00000 295 7.3461 0.00000 296 7.3988 0.00000 297 7.4933 0.00000 298 7.4952 0.00000 299 7.5498 0.00000 300 7.5711 0.00000 301 7.6859 0.00000 302 7.7573 0.00000 303 7.8126 0.00000 304 7.8230 0.00000 305 7.8877 0.00000 306 7.9134 0.00000 307 7.9720 0.00000 308 7.9826 0.00000 309 7.9915 0.00000 310 8.0178 0.00000 311 8.0785 0.00000 312 8.1034 0.00000 313 8.1394 0.00000 314 8.1483 0.00000 315 8.1527 0.00000 316 8.1888 0.00000 317 8.2345 0.00000 318 8.2555 0.00000 319 8.2559 0.00000 320 8.2979 0.00000 321 8.3233 0.00000 322 8.3707 0.00000 323 8.3765 0.00000 324 8.3805 0.00000 325 8.4598 0.00000 326 8.6313 0.00000 327 8.6439 0.00000 328 8.6518 0.00000 329 8.6805 0.00000 330 8.7050 0.00000 331 8.7410 0.00000 332 8.7694 0.00000 333 8.7887 0.00000 334 8.7937 0.00000 335 8.8024 0.00000 336 8.8398 0.00000 337 8.8417 0.00000 338 8.8833 0.00000 339 8.8989 0.00000 340 8.9695 0.00000 341 9.0417 0.00000 342 9.1134 0.00000 343 9.1189 0.00000 344 9.1512 0.00000 345 9.2057 0.00000 346 9.2097 0.00000 347 9.2353 0.00000 348 9.2534 0.00000 349 9.2691 0.00000 350 9.2977 0.00000 351 9.3727 0.00000 352 9.3806 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.729 0.175 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.175 -2.177 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.698 0.000 -0.000 -16.453 0.000 -0.000 -0.000 -0.001 0.000 -16.701 0.002 0.000 -16.457 0.002 -0.002 -0.003 -0.000 0.002 -16.699 -0.000 0.002 -16.455 0.000 0.000 -16.453 0.000 -0.000 -16.205 0.000 -0.000 -0.000 -0.001 0.000 -16.457 0.002 0.000 -16.208 0.002 -0.002 -0.003 -0.000 0.002 -16.455 -0.000 0.002 -16.206 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.002 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.000 -0.000 0.000 -0.000 -0.003 0.000 -0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.008 -0.051 0.000 0.009 0.052 0.000 0.000 0.001 -0.001 0.000 -0.006 0.231 0.000 0.061 0.097 0.000 -0.054 -0.068 0.000 0.000 0.001 0.001 0.000 0.000 0.000 3.410 0.000 0.000 -1.384 0.000 0.000 0.047 0.010 0.000 0.000 0.000 -0.008 0.061 0.000 3.319 0.050 0.000 -1.329 -0.032 0.000 0.000 0.031 -0.010 -0.012 -0.051 0.097 0.000 0.050 3.382 0.000 -0.032 -1.369 0.000 0.000 -0.034 -0.021 0.010 0.000 0.000 -1.384 0.000 0.000 1.370 0.000 0.000 -0.036 -0.009 0.000 0.000 0.000 0.009 -0.054 0.000 -1.329 -0.032 0.000 1.349 0.014 0.000 0.000 -0.025 0.014 0.011 0.052 -0.068 0.000 -0.032 -1.369 0.000 0.014 1.367 0.000 0.000 0.027 0.018 -0.005 0.000 0.000 0.047 0.000 0.000 -0.036 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.031 -0.034 0.000 -0.025 0.027 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.010 -0.021 0.000 0.014 0.018 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.012 0.010 0.000 0.011 -0.005 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2993195 Edisp (eV): -12.38009 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.11702 1159.11702 1159.11702 Ewald -5170.01865 -7911.67840 -7981.47023 0.00000 -0.00000 307.94764 Hartree 5827.23477 3992.08985 4195.05502 -0.00003 0.00001 248.97873 E(xc) -2508.85418 -2514.46723 -2514.83522 0.00015 0.00001 0.63517 Local -8860.69768 -4507.25619 -4662.04977 0.00176 0.00001 -563.05789 n-local -687.40449 -692.25285 -697.34290 -0.01209 -0.00043 -0.16584 augment 152.52103 166.65074 166.57384 0.00059 0.00008 1.29439 Kinetic 10101.65429 10328.50743 10352.29478 0.06162 0.00613 5.75786 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.92675 -13.06438 -14.03692 -0.00000 0.00000 0.07375 ------------------------------------------------------------------------------------- Total 0.62536 7.64598 3.30563 0.00000 0.00000 1.46382 in kB 0.67257 8.22330 3.55522 0.00000 0.00000 1.57435 external pressure = 4.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1489.70 direct lattice vectors reciprocal lattice vectors 19.380993765 0.000000000 0.050977953 0.051585742 -0.060770104 0.004257713 9.690496883 8.227729832 0.025488977 0.000000000 0.121540209 0.000000000 -0.770893224 0.000000000 9.340014011 -0.000281556 0.000000000 0.107042982 length of vectors 19.381060809 12.712274293 9.371773476 0.079826202 0.121540209 0.107043352 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.143E+03 -.351E-06 0.517E+02 0.141E+03 0.129E-11 -.519E+02 0.125E+01 0.000E+00 0.264E+00 -.247E-02 0.517E-06 -.308E-02 0.143E+03 0.351E-06 -.517E+02 -.141E+03 0.287E-11 0.519E+02 -.125E+01 0.000E+00 -.264E+00 0.247E-02 -.517E-06 0.308E-02 -.144E+03 -.271E-05 0.638E+02 0.143E+03 -.625E-12 -.639E+02 0.100E+01 0.000E+00 -.170E-02 -.933E-02 -.699E-06 0.740E-02 0.144E+03 0.271E-05 -.638E+02 -.143E+03 0.343E-11 0.639E+02 -.100E+01 0.000E+00 0.170E-02 0.933E-02 0.699E-06 -.740E-02 -.337E+02 -.826E+02 -.667E+02 0.332E+02 0.818E+02 0.670E+02 0.505E+00 0.751E+00 -.215E+00 0.337E-02 -.623E-02 0.694E-02 0.337E+02 -.826E+02 0.667E+02 -.332E+02 0.818E+02 -.670E+02 -.505E+00 0.751E+00 0.215E+00 -.337E-02 -.623E-02 -.694E-02 0.337E+02 0.826E+02 0.667E+02 -.332E+02 -.818E+02 -.670E+02 -.505E+00 -.751E+00 0.215E+00 -.337E-02 0.623E-02 -.694E-02 -.337E+02 0.826E+02 -.667E+02 0.332E+02 -.818E+02 0.670E+02 0.505E+00 -.751E+00 -.215E+00 0.337E-02 0.623E-02 0.694E-02 -.505E-13 0.343E-13 -.288E-11 0.192E-13 0.832E-12 -.402E-12 -.310E-24 0.000E+00 0.165E-23 0.328E-14 -.360E-12 0.276E-12 -.178E-13 0.701E-13 0.159E-13 0.178E-13 0.340E-12 0.533E-12 0.196E-23 0.000E+00 0.000E+00 0.719E-12 0.415E-12 0.334E-12 -.527E-13 -.277E-13 -.234E-13 0.556E-12 -.797E-12 0.530E-12 0.414E-24 0.000E+00 0.165E-23 -.861E-12 -.646E-12 -.477E-13 -.708E-12 -.256E-12 0.215E-11 0.107E-11 0.602E-12 0.855E-12 -.414E-24 0.000E+00 0.165E-23 -.444E-12 0.762E-12 0.281E-12 0.112E+01 0.386E+01 -.105E+01 -.126E+01 -.338E+01 0.693E+00 0.774E-01 -.810E+00 0.480E+00 0.230E-03 -.124E-02 -.204E-02 -.112E+01 0.386E+01 0.105E+01 0.126E+01 -.338E+01 -.693E+00 -.774E-01 -.810E+00 -.480E+00 -.230E-03 -.124E-02 0.204E-02 -.112E+01 -.386E+01 0.105E+01 0.126E+01 0.338E+01 -.693E+00 -.774E-01 0.810E+00 -.480E+00 -.230E-03 0.124E-02 0.204E-02 0.112E+01 -.386E+01 -.105E+01 -.126E+01 0.338E+01 0.693E+00 0.774E-01 0.810E+00 0.480E+00 0.230E-03 0.124E-02 -.204E-02 -.545E+02 -.529E+01 -.456E+01 0.530E+02 0.367E+01 0.366E+01 0.168E+01 0.214E+01 0.105E+01 -.326E-03 -.168E-02 0.196E-03 0.545E+02 -.529E+01 0.456E+01 -.530E+02 0.367E+01 -.366E+01 -.168E+01 0.214E+01 -.105E+01 0.325E-03 -.168E-02 -.196E-03 0.545E+02 0.529E+01 0.456E+01 -.530E+02 -.367E+01 -.366E+01 -.168E+01 -.214E+01 -.105E+01 0.326E-03 0.168E-02 -.196E-03 -.545E+02 0.529E+01 -.456E+01 0.530E+02 -.367E+01 0.366E+01 0.168E+01 -.214E+01 0.105E+01 -.325E-03 0.168E-02 0.196E-03 0.580E+02 0.345E+01 0.800E+01 -.600E+02 -.239E+01 -.681E+01 0.163E+01 -.355E+00 -.145E+01 0.147E-02 -.366E-02 0.247E-03 -.580E+02 0.345E+01 -.800E+01 0.600E+02 -.239E+01 0.681E+01 -.163E+01 -.355E+00 0.145E+01 -.147E-02 -.366E-02 -.247E-03 -.580E+02 -.345E+01 -.800E+01 0.600E+02 0.239E+01 0.681E+01 -.163E+01 0.355E+00 0.145E+01 -.147E-02 0.366E-02 -.247E-03 0.580E+02 -.345E+01 0.800E+01 -.600E+02 0.239E+01 -.681E+01 0.163E+01 0.355E+00 -.145E+01 0.147E-02 0.366E-02 0.247E-03 0.666E+01 -.531E-05 -.558E+02 -.696E+01 -.589E-12 0.561E+02 0.314E+00 0.000E+00 -.318E+00 -.191E-02 -.462E-06 -.959E-02 -.666E+01 0.531E-05 0.558E+02 0.696E+01 0.700E-11 -.561E+02 -.314E+00 0.000E+00 0.318E+00 0.191E-02 0.462E-06 0.959E-02 0.377E+01 0.612E-05 0.746E+02 -.385E+01 -.134E-11 -.751E+02 0.831E-01 0.542E-19 0.578E+00 0.915E-03 -.490E-06 0.806E-02 -.377E+01 -.612E-05 -.746E+02 0.385E+01 0.422E-11 0.751E+02 -.831E-01 -.542E-19 -.578E+00 -.915E-03 0.490E-06 -.806E-02 0.130E+02 -.761E+02 0.328E+02 -.131E+02 0.763E+02 -.333E+02 0.996E-01 -.182E+00 0.384E+00 0.347E-02 -.559E-02 -.297E-02 -.130E+02 -.761E+02 -.328E+02 0.131E+02 0.763E+02 0.333E+02 -.996E-01 -.182E+00 -.384E+00 -.347E-02 -.559E-02 0.297E-02 -.130E+02 0.761E+02 -.328E+02 0.131E+02 -.763E+02 0.333E+02 -.996E-01 0.182E+00 -.384E+00 -.347E-02 0.559E-02 0.297E-02 0.130E+02 0.761E+02 0.328E+02 -.131E+02 -.763E+02 -.333E+02 0.996E-01 0.182E+00 0.384E+00 0.347E-02 0.559E-02 -.297E-02 0.154E+02 -.192E+03 0.116E+03 -.263E+02 0.226E+03 -.137E+03 0.110E+02 -.343E+02 0.218E+02 -.224E-03 -.669E-02 0.496E-02 -.154E+02 -.192E+03 -.116E+03 0.263E+02 0.226E+03 0.137E+03 -.110E+02 -.343E+02 -.218E+02 0.224E-03 -.669E-02 -.496E-02 -.154E+02 0.192E+03 -.116E+03 0.263E+02 -.226E+03 0.137E+03 -.110E+02 0.343E+02 -.218E+02 0.224E-03 0.669E-02 -.496E-02 0.154E+02 0.192E+03 0.116E+03 -.263E+02 -.226E+03 -.137E+03 0.110E+02 0.343E+02 0.218E+02 -.224E-03 0.669E-02 0.496E-02 0.112E+02 0.199E+03 0.124E+03 -.212E+02 -.234E+03 -.150E+03 0.998E+01 0.345E+02 0.259E+02 0.219E-03 0.796E-03 -.287E-02 -.112E+02 0.199E+03 -.124E+03 0.212E+02 -.234E+03 0.150E+03 -.998E+01 0.345E+02 -.259E+02 -.220E-03 0.796E-03 0.287E-02 -.112E+02 -.199E+03 -.124E+03 0.212E+02 0.234E+03 0.150E+03 -.998E+01 -.345E+02 -.259E+02 -.219E-03 -.796E-03 0.287E-02 0.112E+02 -.199E+03 0.124E+03 -.212E+02 0.234E+03 -.150E+03 0.998E+01 -.345E+02 0.259E+02 0.220E-03 -.796E-03 -.287E-02 0.286E+02 0.245E+02 -.217E+03 -.408E+02 -.289E+02 0.256E+03 0.123E+02 0.445E+01 -.393E+02 0.707E-03 -.269E-02 0.220E-02 -.286E+02 0.245E+02 0.217E+03 0.408E+02 -.289E+02 -.256E+03 -.123E+02 0.445E+01 0.393E+02 -.708E-03 -.269E-02 -.220E-02 -.286E+02 -.245E+02 0.217E+03 0.408E+02 0.289E+02 -.256E+03 -.123E+02 -.445E+01 0.393E+02 -.707E-03 0.269E-02 -.220E-02 0.286E+02 -.245E+02 -.217E+03 -.408E+02 0.289E+02 0.256E+03 0.123E+02 -.445E+01 -.393E+02 0.708E-03 0.269E-02 0.220E-02 -.854E+01 -.205E+03 0.881E+02 0.690E+00 0.240E+03 -.104E+03 0.810E+01 -.354E+02 0.161E+02 0.215E-03 -.369E-02 -.118E-02 0.853E+01 -.205E+03 -.881E+02 -.690E+00 0.240E+03 0.104E+03 -.810E+01 -.354E+02 -.161E+02 -.215E-03 -.369E-02 0.118E-02 0.854E+01 0.205E+03 -.881E+02 -.690E+00 -.240E+03 0.104E+03 -.810E+01 0.354E+02 -.161E+02 -.215E-03 0.369E-02 0.118E-02 -.853E+01 0.205E+03 0.881E+02 0.690E+00 -.240E+03 -.104E+03 0.810E+01 0.354E+02 0.161E+02 0.215E-03 0.369E-02 -.118E-02 0.122E+02 0.204E+03 0.103E+03 -.224E+02 -.240E+03 -.120E+03 0.100E+02 0.348E+02 0.170E+02 -.270E-02 -.891E-03 0.293E-02 -.122E+02 0.204E+03 -.103E+03 0.224E+02 -.240E+03 0.120E+03 -.100E+02 0.348E+02 -.170E+02 0.270E-02 -.890E-03 -.293E-02 -.122E+02 -.204E+03 -.103E+03 0.224E+02 0.240E+03 0.120E+03 -.100E+02 -.348E+02 -.170E+02 0.270E-02 0.891E-03 -.293E-02 0.122E+02 -.204E+03 0.103E+03 -.224E+02 0.240E+03 -.120E+03 0.100E+02 -.348E+02 0.170E+02 -.270E-02 0.890E-03 0.293E-02 0.205E+02 -.175E+02 -.209E+03 -.325E+02 0.219E+02 0.246E+03 0.121E+02 -.445E+01 -.367E+02 -.442E-03 -.183E-02 -.834E-02 -.205E+02 -.175E+02 0.209E+03 0.325E+02 0.219E+02 -.246E+03 -.121E+02 -.445E+01 0.367E+02 0.441E-03 -.183E-02 0.834E-02 -.205E+02 0.175E+02 0.209E+03 0.325E+02 -.219E+02 -.246E+03 -.121E+02 0.445E+01 0.367E+02 0.442E-03 0.183E-02 0.834E-02 0.205E+02 0.175E+02 -.209E+03 -.325E+02 -.219E+02 0.246E+03 0.121E+02 0.445E+01 -.367E+02 -.441E-03 0.183E-02 -.834E-02 -.239E+03 -.480E+02 -.107E+02 0.278E+03 0.542E+02 0.146E+02 -.398E+02 -.617E+01 -.396E+01 -.127E-02 -.232E-02 0.124E-02 0.239E+03 -.480E+02 0.107E+02 -.278E+03 0.542E+02 -.146E+02 0.398E+02 -.617E+01 0.396E+01 0.127E-02 -.232E-02 -.124E-02 0.239E+03 0.480E+02 0.107E+02 -.278E+03 -.542E+02 -.146E+02 0.398E+02 0.617E+01 0.396E+01 0.127E-02 0.232E-02 -.124E-02 -.239E+03 0.480E+02 -.107E+02 0.278E+03 -.542E+02 0.146E+02 -.398E+02 0.617E+01 -.396E+01 -.127E-02 0.232E-02 0.124E-02 -.273E+03 0.175E+02 0.322E+01 0.320E+03 -.182E+02 -.240E+01 -.466E+02 0.684E+00 -.801E+00 -.273E-02 0.544E-04 -.481E-03 0.273E+03 0.175E+02 -.322E+01 -.320E+03 -.182E+02 0.240E+01 0.466E+02 0.684E+00 0.801E+00 0.273E-02 0.549E-04 0.481E-03 0.273E+03 -.175E+02 -.322E+01 -.320E+03 0.182E+02 0.240E+01 0.466E+02 -.684E+00 0.801E+00 0.273E-02 -.544E-04 0.481E-03 -.273E+03 -.175E+02 0.322E+01 0.320E+03 0.182E+02 -.240E+01 -.466E+02 -.684E+00 -.801E+00 -.273E-02 -.549E-04 -.481E-03 -.649E+01 -.142E-05 -.102E+03 -.877E+01 0.793E-11 0.682E+02 0.149E+02 0.000E+00 0.341E+02 -.129E-03 -.198E-07 -.142E-01 0.649E+01 0.142E-05 0.102E+03 0.877E+01 -.468E-11 -.682E+02 -.149E+02 0.000E+00 -.341E+02 0.129E-03 0.198E-07 0.142E-01 0.115E+02 -.659E-05 -.939E+02 -.125E+02 0.239E-11 0.608E+02 0.146E+01 0.000E+00 0.336E+02 -.114E-02 0.177E-06 -.429E-02 -.115E+02 0.659E-05 0.939E+02 0.125E+02 -.123E-12 -.608E+02 -.146E+01 0.000E+00 -.336E+02 0.114E-02 -.177E-06 0.429E-02 0.293E+02 0.547E+02 -.186E+01 -.337E+02 -.202E+02 -.553E+01 0.475E+01 -.341E+02 0.769E+01 -.463E-03 0.321E-02 0.517E-02 -.293E+02 0.547E+02 0.186E+01 0.337E+02 -.202E+02 0.553E+01 -.475E+01 -.341E+02 -.769E+01 0.463E-03 0.321E-02 -.517E-02 -.293E+02 -.547E+02 0.186E+01 0.337E+02 0.202E+02 0.553E+01 -.475E+01 0.341E+02 -.769E+01 0.463E-03 -.321E-02 -.517E-02 0.293E+02 -.547E+02 -.186E+01 -.337E+02 0.202E+02 -.553E+01 0.475E+01 0.341E+02 0.769E+01 -.463E-03 -.321E-02 0.517E-02 -.685E+01 -.912E+02 0.129E+03 -.137E+02 0.716E+02 -.157E+03 0.204E+02 0.199E+02 0.281E+02 0.222E-02 -.954E-02 0.694E-03 0.685E+01 -.912E+02 -.129E+03 0.137E+02 0.716E+02 0.157E+03 -.204E+02 0.199E+02 -.281E+02 -.222E-02 -.954E-02 -.694E-03 0.685E+01 0.912E+02 -.129E+03 0.137E+02 -.716E+02 0.157E+03 -.204E+02 -.199E+02 -.281E+02 -.222E-02 0.954E-02 -.694E-03 -.685E+01 0.912E+02 0.129E+03 -.137E+02 -.716E+02 -.157E+03 0.204E+02 -.199E+02 0.281E+02 0.222E-02 0.954E-02 0.694E-03 -.258E+02 0.694E+02 0.124E+03 0.160E+02 -.381E+02 -.147E+03 0.939E+01 -.315E+02 0.241E+02 -.802E-03 0.337E-02 0.115E-01 0.258E+02 0.694E+02 -.124E+03 -.160E+02 -.381E+02 0.147E+03 -.939E+01 -.315E+02 -.241E+02 0.802E-03 0.337E-02 -.115E-01 0.258E+02 -.694E+02 -.124E+03 -.160E+02 0.381E+02 0.147E+03 -.939E+01 0.315E+02 -.241E+02 0.802E-03 -.337E-02 -.115E-01 -.258E+02 -.694E+02 0.124E+03 0.160E+02 0.381E+02 -.147E+03 0.939E+01 0.315E+02 0.241E+02 -.802E-03 -.337E-02 0.115E-01 -.183E+02 0.385E+02 -.357E+02 0.386E+02 -.163E+02 0.502E+02 -.201E+02 -.223E+02 -.144E+02 -.965E-03 0.193E-02 -.695E-02 0.183E+02 0.385E+02 0.357E+02 -.386E+02 -.163E+02 -.502E+02 0.201E+02 -.223E+02 0.144E+02 0.964E-03 0.193E-02 0.695E-02 0.183E+02 -.385E+02 0.357E+02 -.386E+02 0.163E+02 -.502E+02 0.201E+02 0.223E+02 0.144E+02 0.965E-03 -.193E-02 0.695E-02 -.183E+02 -.385E+02 -.357E+02 0.386E+02 0.163E+02 0.502E+02 -.201E+02 0.223E+02 -.144E+02 -.964E-03 -.193E-02 -.695E-02 0.146E+02 0.498E-05 -.529E+02 -.424E+02 0.295E-11 0.329E+02 0.280E+02 0.000E+00 0.202E+02 0.782E-02 0.339E-06 0.248E-02 -.146E+02 -.498E-05 0.529E+02 0.424E+02 -.193E-11 -.329E+02 -.280E+02 0.000E+00 -.202E+02 -.782E-02 -.339E-06 -.248E-02 -.743E+02 0.173E-05 -.339E+02 0.824E+02 0.121E-11 0.352E+02 -.786E+01 0.000E+00 -.120E+01 -.273E-03 -.317E-07 -.229E-02 0.743E+02 -.173E-05 0.339E+02 -.824E+02 -.624E-12 -.352E+02 0.786E+01 0.000E+00 0.120E+01 0.273E-03 0.317E-07 0.229E-02 0.298E+02 -.702E-06 -.893E+02 -.333E+02 0.129E-11 0.963E+02 0.369E+01 0.000E+00 -.723E+01 0.215E-03 0.157E-07 -.234E-02 -.298E+02 0.702E-06 0.893E+02 0.333E+02 -.626E-12 -.963E+02 -.369E+01 0.000E+00 0.723E+01 -.215E-03 -.157E-07 0.234E-02 -.439E+02 -.247E-05 -.346E+02 0.488E+02 0.355E-12 0.366E+02 -.555E+01 0.000E+00 -.216E+01 0.532E-04 0.430E-07 -.564E-03 0.439E+02 0.247E-05 0.346E+02 -.488E+02 -.157E-12 -.366E+02 0.555E+01 0.000E+00 0.216E+01 -.532E-04 -.430E-07 0.564E-03 0.538E+02 -.125E-05 -.823E+02 -.588E+02 0.272E-12 0.882E+02 0.524E+01 0.000E+00 -.621E+01 -.389E-03 0.810E-08 -.527E-03 -.538E+02 0.125E-05 0.823E+02 0.588E+02 -.213E-13 -.882E+02 -.524E+01 0.000E+00 0.621E+01 0.389E-03 -.810E-08 0.527E-03 -.384E+02 0.292E+02 -.451E+02 0.428E+02 -.313E+02 0.497E+02 -.466E+01 0.208E+01 -.472E+01 0.728E-04 0.555E-03 0.128E-02 0.384E+02 0.292E+02 0.451E+02 -.428E+02 -.313E+02 -.497E+02 0.466E+01 0.208E+01 0.472E+01 -.727E-04 0.555E-03 -.128E-02 0.384E+02 -.292E+02 0.451E+02 -.428E+02 0.313E+02 -.497E+02 0.466E+01 -.208E+01 0.472E+01 -.728E-04 -.555E-03 -.128E-02 -.384E+02 -.292E+02 -.451E+02 0.428E+02 0.313E+02 0.497E+02 -.466E+01 -.208E+01 -.472E+01 0.727E-04 -.555E-03 0.128E-02 0.440E+02 0.688E+02 0.218E+02 -.489E+02 -.757E+02 -.241E+02 0.462E+01 0.648E+01 0.219E+01 -.140E-04 0.685E-03 0.806E-03 -.440E+02 0.688E+02 -.218E+02 0.489E+02 -.757E+02 0.241E+02 -.462E+01 0.648E+01 -.219E+01 0.139E-04 0.685E-03 -.806E-03 -.440E+02 -.688E+02 -.218E+02 0.489E+02 0.757E+02 0.241E+02 -.462E+01 -.648E+01 -.219E+01 0.140E-04 -.685E-03 -.806E-03 0.440E+02 -.688E+02 0.218E+02 -.489E+02 0.757E+02 -.241E+02 0.462E+01 -.648E+01 0.219E+01 -.139E-04 -.685E-03 0.806E-03 -.710E+02 -.270E+02 0.197E+02 0.787E+02 0.281E+02 -.205E+02 -.754E+01 -.947E+00 0.742E+00 0.716E-03 -.142E-02 0.672E-04 0.710E+02 -.270E+02 -.197E+02 -.787E+02 0.281E+02 0.205E+02 0.754E+01 -.947E+00 -.742E+00 -.716E-03 -.142E-02 -.672E-04 0.710E+02 0.270E+02 -.197E+02 -.787E+02 -.281E+02 0.205E+02 0.754E+01 0.947E+00 -.742E+00 -.716E-03 0.142E-02 -.672E-04 -.710E+02 0.270E+02 0.197E+02 0.787E+02 -.281E+02 -.205E+02 -.754E+01 0.947E+00 0.742E+00 0.716E-03 0.142E-02 0.672E-04 0.172E+02 -.515E+02 -.230E+02 -.200E+02 0.565E+02 0.286E+02 0.292E+01 -.492E+01 -.565E+01 0.196E-03 -.101E-02 0.552E-03 -.172E+02 -.515E+02 0.230E+02 0.200E+02 0.565E+02 -.286E+02 -.292E+01 -.492E+01 0.565E+01 -.196E-03 -.101E-02 -.552E-03 -.172E+02 0.515E+02 0.230E+02 0.200E+02 -.565E+02 -.286E+02 -.292E+01 0.492E+01 0.565E+01 -.196E-03 0.101E-02 -.552E-03 0.172E+02 0.515E+02 -.230E+02 -.200E+02 -.565E+02 0.286E+02 0.292E+01 0.492E+01 -.565E+01 0.196E-03 0.101E-02 0.552E-03 -.679E+02 0.484E+02 0.206E+02 0.751E+02 -.526E+02 -.213E+02 -.698E+01 0.417E+01 0.632E+00 -.724E-04 0.653E-03 0.187E-02 0.679E+02 0.484E+02 -.206E+02 -.751E+02 -.526E+02 0.213E+02 0.698E+01 0.417E+01 -.632E+00 0.724E-04 0.653E-03 -.187E-02 0.679E+02 -.484E+02 -.206E+02 -.751E+02 0.526E+02 0.213E+02 0.698E+01 -.417E+01 -.632E+00 0.724E-04 -.653E-03 -.187E-02 -.679E+02 -.484E+02 0.206E+02 0.751E+02 0.526E+02 -.213E+02 -.698E+01 -.417E+01 0.632E+00 -.724E-04 -.653E-03 0.187E-02 0.368E+02 0.465E+02 -.151E+02 -.414E+02 -.504E+02 0.195E+02 0.483E+01 0.410E+01 -.465E+01 -.358E-03 0.213E-03 0.268E-02 -.368E+02 0.465E+02 0.151E+02 0.414E+02 -.504E+02 -.195E+02 -.483E+01 0.410E+01 0.465E+01 0.357E-03 0.213E-03 -.268E-02 -.368E+02 -.465E+02 0.151E+02 0.414E+02 0.504E+02 -.195E+02 -.483E+01 -.410E+01 0.465E+01 0.358E-03 -.213E-03 -.268E-02 0.368E+02 -.465E+02 -.151E+02 -.414E+02 0.504E+02 0.195E+02 0.483E+01 -.410E+01 -.465E+01 -.357E-03 -.213E-03 0.268E-02 -.458E+01 0.823E+02 -.174E+01 0.548E+01 -.901E+02 0.101E+01 -.884E+00 0.774E+01 0.769E+00 -.724E-04 0.577E-03 -.134E-02 0.458E+01 0.823E+02 0.174E+01 -.548E+01 -.901E+02 -.101E+01 0.884E+00 0.774E+01 -.769E+00 0.723E-04 0.577E-03 0.134E-02 0.458E+01 -.823E+02 0.174E+01 -.548E+01 0.901E+02 -.101E+01 0.884E+00 -.774E+01 -.769E+00 0.724E-04 -.577E-03 0.134E-02 -.458E+01 -.823E+02 -.174E+01 0.548E+01 0.901E+02 0.101E+01 -.884E+00 -.774E+01 0.769E+00 -.723E-04 -.577E-03 -.134E-02 0.436E+02 -.110E+02 0.201E+02 -.505E+02 0.128E+02 -.242E+02 0.675E+01 -.180E+01 0.392E+01 -.334E-03 0.857E-04 -.167E-02 -.436E+02 -.110E+02 -.201E+02 0.505E+02 0.128E+02 0.242E+02 -.675E+01 -.180E+01 -.392E+01 0.334E-03 0.856E-04 0.167E-02 -.436E+02 0.110E+02 -.201E+02 0.505E+02 -.128E+02 0.242E+02 -.675E+01 0.180E+01 -.392E+01 0.334E-03 -.857E-04 0.167E-02 0.436E+02 0.110E+02 0.201E+02 -.505E+02 -.128E+02 -.242E+02 0.675E+01 0.180E+01 0.392E+01 -.334E-03 -.856E-04 -.167E-02 -.596E+02 -.838E-06 0.194E+02 0.663E+02 0.885E-12 -.222E+02 -.683E+01 0.000E+00 0.278E+01 0.141E-02 0.532E-07 0.495E-03 0.596E+02 0.838E-06 -.194E+02 -.663E+02 -.694E-12 0.222E+02 0.683E+01 0.000E+00 -.278E+01 -.141E-02 -.532E-07 -.495E-03 0.517E+01 0.127E-05 -.785E+02 -.505E+01 0.506E-12 0.865E+02 -.186E+00 0.000E+00 -.801E+01 0.141E-02 0.770E-07 0.976E-03 -.517E+01 -.127E-05 0.785E+02 0.505E+01 0.414E-12 -.865E+02 0.186E+00 0.000E+00 0.801E+01 -.141E-02 -.770E-07 -.976E-03 ----------------------------------------------------------------------------------------------- -.226E-10 -.199E-09 -.157E-09 0.132E-12 0.351E-12 0.654E-12 0.240E-13 -.711E-14 0.711E-14 -.315E-11 0.990E-11 0.105E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.15636 0.00000 3.98032 0.023885 -0.000000 0.009444 5.45374 0.00000 5.41068 -0.023885 -0.000000 -0.009444 3.04999 0.00000 8.75233 0.000266 -0.000000 -0.047466 15.56011 0.00000 0.63866 -0.000266 -0.000000 0.047466 22.48753 5.05557 7.95582 -0.004062 -0.004987 0.018710 15.50357 5.05557 1.48615 0.004062 -0.004987 -0.018710 5.81307 3.17216 1.46066 0.004062 0.004987 -0.018710 12.79703 3.17216 7.93033 -0.004062 0.004987 0.018710 9.30505 0.00000 4.69550 0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.45980 4.11386 4.68275 0.000000 -0.000000 -0.000000 14.15030 4.11386 4.70824 0.000000 -0.000000 -0.000000 19.17603 4.12268 2.34575 -0.063258 -0.333456 0.113133 18.81507 4.12268 7.09622 0.063258 -0.333456 -0.113133 9.12457 4.10505 7.07073 0.063258 0.333456 -0.113133 9.48553 4.10505 2.32026 -0.063258 0.333456 0.113133 20.87708 5.48415 4.88075 0.194281 0.522861 0.142205 17.11401 5.48415 4.56122 -0.194281 0.522861 -0.142205 7.42351 2.74358 4.53573 -0.194281 -0.522861 -0.142205 11.18659 2.74358 4.85526 0.194281 -0.522861 0.142205 16.68180 2.71225 9.24110 -0.296691 0.692566 -0.268244 21.30930 2.71225 0.20087 0.296691 0.692566 0.268244 11.61880 5.51548 0.17538 0.296691 -0.692566 0.268244 6.99130 5.51548 9.21562 -0.296691 -0.692566 -0.268244 3.85036 0.00000 2.59818 -0.001275 -0.000000 -0.030674 14.75974 0.00000 6.79282 0.001275 -0.000000 0.030674 2.11234 0.00000 5.74692 -0.000088 -0.000000 -0.006479 16.49776 0.00000 3.64408 0.000088 -0.000000 0.006479 22.72328 6.44826 1.35143 -0.041550 -0.024625 0.013735 15.26781 6.44826 8.09054 0.041550 -0.024625 -0.013735 5.57731 1.77947 8.06505 0.041550 0.024625 -0.013735 13.03279 1.77947 1.32594 -0.041550 0.024625 0.013735 20.07137 3.79026 8.64687 0.013389 0.101552 -0.119639 17.91972 3.79026 0.79510 -0.013389 0.101552 0.119639 8.22923 4.43747 0.76961 -0.013389 -0.101552 0.119639 10.38087 4.43747 8.62138 0.013389 -0.101552 -0.119639 20.45640 4.45953 3.93120 -0.028489 -0.364263 -0.193225 17.53470 4.45953 5.51077 0.028489 -0.364263 0.193225 7.84420 3.76820 5.48528 0.028489 0.364263 0.193225 10.76590 3.76820 3.90571 -0.028489 0.364263 -0.193225 20.32204 5.21771 6.23123 0.064976 0.066872 -0.048655 17.66906 5.21771 3.21074 -0.064976 0.066872 0.048655 7.97856 3.01002 3.18525 -0.064976 -0.066872 0.048655 10.63154 3.01002 6.20574 0.064976 -0.066872 -0.048655 20.44277 6.83656 4.40902 0.188935 -0.179565 0.139991 17.54833 6.83656 5.03295 -0.188935 -0.179565 -0.139991 7.85783 1.39117 5.00746 -0.188935 0.179565 -0.139991 10.75227 1.39117 4.38353 0.188935 0.179565 0.139991 20.03775 1.40498 9.06276 -0.272316 -0.664933 -0.172156 17.95334 1.40498 0.37921 0.272316 -0.664933 0.172156 8.26285 6.82275 0.35372 0.272316 0.664933 0.172156 10.34725 6.82275 9.03727 -0.272316 0.664933 -0.172156 20.76826 2.98361 1.57804 0.085191 -0.078684 0.001490 17.22283 2.98361 7.86393 -0.085191 -0.078684 -0.001490 7.53234 5.24412 7.83844 -0.085191 0.078684 -0.001490 11.07776 5.24412 1.55255 0.085191 0.078684 0.001490 22.37430 5.52136 4.99197 -0.407751 0.074760 -0.031047 15.61679 5.52136 4.45000 0.407751 0.074760 0.031047 5.92629 2.70637 4.42451 0.407751 -0.074760 0.031047 12.68381 2.70637 4.96648 -0.407751 -0.074760 -0.031047 3.40372 2.68677 0.17670 -0.170763 -0.019805 0.033514 15.20638 2.68677 9.21429 0.170763 -0.019805 -0.033514 24.89688 5.54096 9.23978 0.170763 0.019805 -0.033514 13.09422 5.54096 0.20219 -0.170763 0.019805 0.033514 0.65253 0.00000 2.11531 -0.389757 -0.000000 0.304843 17.95757 0.00000 7.27568 0.389757 -0.000000 -0.304843 9.59923 0.00000 6.78679 0.408718 -0.000000 0.518004 9.01087 0.00000 2.60420 -0.408718 -0.000000 -0.518004 3.59640 2.84605 6.11375 0.361771 0.386387 0.265760 15.01370 2.84605 3.27725 -0.361771 0.386387 -0.265760 24.70420 5.38168 3.30274 -0.361771 -0.386387 -0.265760 13.28689 5.38168 6.13923 0.361771 -0.386387 0.265760 19.74073 5.85733 1.50938 -0.095358 0.213974 0.051522 18.25036 5.85733 7.93259 0.095358 0.213974 -0.051522 8.55987 2.37040 7.90710 0.095358 -0.213974 -0.051522 10.05023 2.37040 1.48389 -0.095358 -0.213974 0.051522 19.27535 2.30566 6.20343 -0.435675 -0.164193 0.358766 18.71574 2.30566 3.23854 0.435675 -0.164193 -0.358766 9.02525 5.92207 3.21305 0.435675 0.164193 -0.358766 9.58485 5.92207 6.17794 -0.435675 0.164193 0.358766 3.53181 3.07707 3.20082 0.145066 -0.140749 0.026442 15.07829 3.07707 6.19017 -0.145066 -0.140749 -0.026442 24.76878 5.15066 6.21566 -0.145066 0.140749 -0.026442 13.22231 5.15066 3.22631 0.145066 0.140749 0.026442 11.91358 0.00000 7.89059 0.245723 -0.000000 0.107229 6.69652 0.00000 1.50040 -0.245723 -0.000000 -0.107229 1.62442 0.00000 2.28498 0.217055 -0.000000 0.036998 16.98568 0.00000 7.10601 -0.217055 -0.000000 -0.036998 0.21785 0.00000 2.99850 0.242074 -0.000000 -0.246426 18.39225 0.00000 6.39249 -0.242074 -0.000000 0.246426 10.55806 0.00000 7.19571 -0.633618 -0.000000 -0.193352 8.05204 0.00000 2.19528 0.633618 -0.000000 0.193352 8.97432 0.00000 7.54420 0.306045 -0.000000 -0.297415 9.63578 0.00000 1.84679 -0.306045 -0.000000 0.297415 4.26763 2.51797 6.79458 -0.172314 0.011372 -0.136226 14.34247 2.51797 2.59641 0.172314 0.011372 0.136226 24.03297 5.70976 2.62190 0.172314 -0.011372 0.136226 13.95812 5.70976 6.82007 -0.172314 -0.011372 -0.136226 3.06477 2.06855 5.86488 -0.264269 -0.376328 -0.113418 15.54533 2.06855 3.52611 0.264269 -0.376328 0.113418 25.23583 6.15918 3.55160 0.264269 0.376328 0.113418 12.75526 6.15918 5.89037 -0.264269 0.376328 -0.113418 20.71994 5.99655 1.43919 0.081780 0.059161 0.009856 17.27116 5.99655 8.00278 -0.081780 0.059161 -0.009856 7.58066 2.23118 7.97729 -0.081780 -0.059161 -0.009856 11.02944 2.23118 1.41370 0.081780 -0.059161 0.009856 19.41217 6.46974 2.20489 0.146574 0.027036 -0.018232 18.57892 6.46974 7.23708 -0.146574 0.027036 0.018232 8.88843 1.75799 7.21159 -0.146574 -0.027036 0.018232 9.72168 1.75799 2.17941 0.146574 -0.027036 -0.018232 20.10880 1.79595 6.14790 0.147641 -0.040118 -0.043024 17.88229 1.79595 3.29407 -0.147641 -0.040118 0.043024 8.19179 6.43178 3.26858 -0.147641 0.040118 0.043024 10.41831 6.43178 6.12241 0.147641 0.040118 -0.043024 18.68831 1.76750 6.79201 0.272857 0.168433 -0.166031 19.30279 1.76750 2.64996 -0.272857 0.168433 0.166031 9.61229 6.46023 2.62447 -0.272857 -0.168433 0.166031 8.99781 6.46023 6.76652 0.272857 -0.168433 -0.166031 3.63527 2.10043 3.09745 0.038343 0.015187 0.049906 14.97483 2.10043 6.29354 -0.038343 0.015187 -0.049906 24.66533 6.12730 6.31903 -0.038343 -0.015187 -0.049906 13.32577 6.12730 3.12294 0.038343 -0.015187 0.049906 22.08216 3.28345 2.76546 -0.214721 0.048439 -0.101023 15.90894 3.28345 6.67651 0.214721 0.048439 0.101023 6.21844 4.94428 6.65102 0.214721 -0.048439 0.101023 12.39166 4.94428 2.73997 -0.214721 -0.048439 -0.101023 12.84747 0.00000 7.53817 -0.151373 -0.000000 -0.002888 5.76263 0.00000 1.85283 0.151373 -0.000000 0.002888 11.96108 0.00000 8.87503 -0.058753 -0.000000 -0.124833 6.64902 0.00000 0.51596 0.058753 -0.000000 0.124833 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8519523854 eV energy without entropy= -687.8519523854 energy(sigma->0) = -687.85195239 d Force =-0.3047425E-01[-0.113E+00, 0.519E-01] d Energy =-0.3894646E-01 0.847E-02 d Force = 0.2457329E+02[ 0.242E+02, 0.249E+02] d Ewald = 0.5387497E+02-0.293E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8574603E-01 (-0.3265819E+01) number of electron 560.0000023 magnetization augmentation part 35.2906816 magnetization free energy = -0.675557611786E+03 energy without entropy= -0.675557611786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2498753E-01 (-0.7660656E-01) number of electron 560.0000023 magnetization augmentation part 35.1858952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0705 1.0705 free energy = -0.675582599312E+03 energy without entropy= -0.675582599312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.9701541E-02 (-0.3477102E-02) number of electron 560.0000023 magnetization augmentation part 35.1539437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2756 1.0495 1.5016 free energy = -0.675572897771E+03 energy without entropy= -0.675572897771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.1475736E-02 (-0.9718322E-03) number of electron 560.0000023 magnetization augmentation part 35.1686829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3582 2.0161 1.0293 1.0293 free energy = -0.675571422034E+03 energy without entropy= -0.675571422034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6016 total energy-change (2. order) : 0.4326286E-04 (-0.1326855E-03) number of electron 560.0000023 magnetization augmentation part 35.1716995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 2.2823 1.1628 1.1628 0.8947 free energy = -0.675571378771E+03 energy without entropy= -0.675571378771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3534646E-05 (-0.3160989E-04) number of electron 560.0000023 magnetization augmentation part 35.1726556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3371 2.3310 1.2778 1.2778 0.8995 0.8995 free energy = -0.675571375237E+03 energy without entropy= -0.675571375237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.2072618E-04 (-0.4754810E-05) number of electron 560.0000023 magnetization augmentation part 35.1734310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4196 2.4501 1.5601 1.5601 0.9767 0.9854 0.9854 free energy = -0.675571354511E+03 energy without entropy= -0.675571354511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.1013507E-04 (-0.1515161E-05) number of electron 560.0000023 magnetization augmentation part 35.1737254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 2.4419 1.7602 1.4455 1.0755 1.0755 0.9769 0.9769 free energy = -0.675571344376E+03 energy without entropy= -0.675571344376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1637549E-05 (-0.5718159E-06) number of electron 560.0000023 magnetization augmentation part 35.1737254 magnetization free energy = -0.675571342738E+03 energy without entropy= -0.675571342738E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1928 2 -35.1928 3 -34.9099 4 -34.9099 5 -34.8287 6 -34.8287 7 -34.8287 8 -34.8287 9 -39.0455 10 -39.3293 11 -38.7966 12 -38.7966 13 -38.6279 14 -38.6279 15 -38.6279 16 -38.6279 17 -94.8554 18 -94.8554 19 -94.8554 20 -94.8554 21 -94.6648 22 -94.6648 23 -94.6648 24 -94.6648 25 -93.7867 26 -93.7867 27 -93.4587 28 -93.4587 29 -93.2298 30 -93.2298 31 -93.2298 32 -93.2298 33 -74.2087 34 -74.2087 35 -74.2087 36 -74.2087 37 -74.3515 38 -74.3515 39 -74.3515 40 -74.3515 41 -74.3905 42 -74.3905 43 -74.3905 44 -74.3905 45 -74.4433 46 -74.4433 47 -74.4433 48 -74.4433 49 -74.4044 50 -74.4044 51 -74.4044 52 -74.4044 53 -74.3600 54 -74.3600 55 -74.3600 56 -74.3600 57 -74.4281 58 -74.4281 59 -74.4281 60 -74.4281 61 -73.9821 62 -73.9821 63 -73.9821 64 -73.9821 65 -75.9854 66 -75.9854 67 -75.4076 68 -75.4076 69 -75.0826 70 -75.0826 71 -75.0826 72 -75.0826 73 -74.6605 74 -74.6605 75 -74.6605 76 -74.6605 77 -74.8958 78 -74.8958 79 -74.8958 80 -74.8958 81 -74.9836 82 -74.9836 83 -74.9836 84 -74.9836 85 -75.2899 86 -75.2899 87 -39.1642 88 -39.1642 89 -39.8441 90 -39.8441 91 -37.9067 92 -37.9067 93 -39.5960 94 -39.5960 95 -38.1693 96 -38.1694 97 -38.1693 98 -38.1694 99 -38.7687 100 -38.7687 101 -38.7687 102 -38.7687 103 -37.9640 104 -37.9641 105 -37.9640 106 -37.9641 107 -38.5493 108 -38.5493 109 -38.5493 110 -38.5493 111 -38.5517 112 -38.5516 113 -38.5517 114 -38.5516 115 -38.6729 116 -38.6729 117 -38.6729 118 -38.6729 119 -38.5418 120 -38.5418 121 -38.5418 122 -38.5418 123 -38.2435 124 -38.2435 125 -38.2435 126 -38.2435 127 -38.6360 128 -38.6360 129 -38.8272 130 -38.8272 E-fermi : -0.1063 XC(G=0): -8.6422 alpha+bet : -7.8838 Fermi energy: -0.1062757386 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9198 2.00000 2 -27.9198 2.00000 3 -27.6539 2.00000 4 -27.6538 2.00000 5 -27.5683 2.00000 6 -27.5682 2.00000 7 -27.5613 2.00000 8 -27.5613 2.00000 9 -23.3158 2.00000 10 -23.3057 2.00000 11 -23.2464 2.00000 12 -23.2435 2.00000 13 -23.1520 2.00000 14 -23.1445 2.00000 15 -23.0916 2.00000 16 -23.0854 2.00000 17 -20.6720 2.00000 18 -20.6613 2.00000 19 -20.2623 2.00000 20 -20.2479 2.00000 21 -19.8239 2.00000 22 -19.8199 2.00000 23 -19.7266 2.00000 24 -19.7259 2.00000 25 -19.7173 2.00000 26 -19.7090 2.00000 27 -19.6920 2.00000 28 -19.6844 2.00000 29 -19.6679 2.00000 30 -19.6644 2.00000 31 -19.6233 2.00000 32 -19.6054 2.00000 33 -19.5795 2.00000 34 -19.5740 2.00000 35 -19.4589 2.00000 36 -19.4408 2.00000 37 -19.3389 2.00000 38 -19.3143 2.00000 39 -19.1463 2.00000 40 -19.1257 2.00000 41 -19.1157 2.00000 42 -19.1066 2.00000 43 -19.0773 2.00000 44 -19.0633 2.00000 45 -19.0383 2.00000 46 -19.0372 2.00000 47 -19.0098 2.00000 48 -18.9926 2.00000 49 -18.9790 2.00000 50 -18.9696 2.00000 51 -18.9685 2.00000 52 -18.9409 2.00000 53 -18.9286 2.00000 54 -18.9067 2.00000 55 -18.8598 2.00000 56 -18.8536 2.00000 57 -18.8226 2.00000 58 -18.8210 2.00000 59 -18.7831 2.00000 60 -18.7787 2.00000 61 -18.7333 2.00000 62 -18.7322 2.00000 63 -13.4167 2.00000 64 -13.4158 2.00000 65 -13.0136 2.00000 66 -13.0117 2.00000 67 -12.9830 2.00000 68 -12.9828 2.00000 69 -12.8513 2.00000 70 -12.8512 2.00000 71 -11.4499 2.00000 72 -11.4499 2.00000 73 -11.4248 2.00000 74 -11.4220 2.00000 75 -11.3951 2.00000 76 -11.3948 2.00000 77 -11.1925 2.00000 78 -11.1885 2.00000 79 -11.1790 2.00000 80 -11.1730 2.00000 81 -11.1704 2.00000 82 -11.1590 2.00000 83 -11.1559 2.00000 84 -11.1461 2.00000 85 -11.1162 2.00000 86 -11.1148 2.00000 87 -11.0834 2.00000 88 -11.0805 2.00000 89 -11.0747 2.00000 90 -11.0741 2.00000 91 -11.0722 2.00000 92 -11.0668 2.00000 93 -11.0517 2.00000 94 -11.0512 2.00000 95 -9.4286 2.00000 96 -9.2444 2.00000 97 -9.1951 2.00000 98 -9.0487 2.00000 99 -9.0174 2.00000 100 -8.7950 2.00000 101 -8.7440 2.00000 102 -8.6336 2.00000 103 -8.5639 2.00000 104 -8.5271 2.00000 105 -8.2267 2.00000 106 -8.2020 2.00000 107 -7.8333 2.00000 108 -7.8220 2.00000 109 -7.7718 2.00000 110 -7.6870 2.00000 111 -7.6295 2.00000 112 -7.6272 2.00000 113 -7.5777 2.00000 114 -7.5426 2.00000 115 -7.5216 2.00000 116 -7.5005 2.00000 117 -7.4755 2.00000 118 -7.4554 2.00000 119 -7.4553 2.00000 120 -7.3887 2.00000 121 -7.3511 2.00000 122 -7.3276 2.00000 123 -7.3062 2.00000 124 -7.2533 2.00000 125 -6.9887 2.00000 126 -6.9166 2.00000 127 -6.8611 2.00000 128 -6.8546 2.00000 129 -6.7116 2.00000 130 -6.6737 2.00000 131 -6.5737 2.00000 132 -6.5634 2.00000 133 -6.5374 2.00000 134 -6.5221 2.00000 135 -6.5084 2.00000 136 -6.3857 2.00000 137 -6.3485 2.00000 138 -6.3123 2.00000 139 -6.2201 2.00000 140 -6.1940 2.00000 141 -6.1721 2.00000 142 -6.1520 2.00000 143 -6.1000 2.00000 144 -6.0928 2.00000 145 -5.9594 2.00000 146 -5.9376 2.00000 147 -5.7673 2.00000 148 -5.7059 2.00000 149 -5.6011 2.00000 150 -5.5962 2.00000 151 -5.4089 2.00000 152 -5.3391 2.00000 153 -5.3012 2.00000 154 -5.2826 2.00000 155 -4.9597 2.00000 156 -4.8790 2.00000 157 -4.8607 2.00000 158 -4.6927 2.00000 159 -4.6358 2.00000 160 -4.5396 2.00000 161 -4.5227 2.00000 162 -4.4321 2.00000 163 -4.4177 2.00000 164 -4.3515 2.00000 165 -4.2048 2.00000 166 -4.1733 2.00000 167 -4.1190 2.00000 168 -4.0040 2.00000 169 -3.9072 2.00000 170 -3.7774 2.00000 171 -3.6162 2.00000 172 -3.6146 2.00000 173 -3.4964 2.00000 174 -3.4739 2.00000 175 -3.4729 2.00000 176 -3.4415 2.00000 177 -3.4192 2.00000 178 -3.3659 2.00000 179 -3.3353 2.00000 180 -3.2942 2.00000 181 -3.2650 2.00000 182 -3.2253 2.00000 183 -3.2048 2.00000 184 -3.1818 2.00000 185 -3.1782 2.00000 186 -3.1506 2.00000 187 -3.1048 2.00000 188 -3.0811 2.00000 189 -3.0566 2.00000 190 -3.0066 2.00000 191 -2.9581 2.00000 192 -2.9560 2.00000 193 -2.9518 2.00000 194 -2.9471 2.00000 195 -2.8881 2.00000 196 -2.8534 2.00000 197 -2.8379 2.00000 198 -2.8166 2.00000 199 -2.7804 2.00000 200 -2.7513 2.00000 201 -2.7189 2.00000 202 -2.6147 2.00000 203 -2.5946 2.00000 204 -2.5761 2.00000 205 -2.5383 2.00000 206 -2.5266 2.00000 207 -2.5201 2.00000 208 -2.4398 2.00000 209 -2.4221 2.00000 210 -2.3989 2.00000 211 -2.3846 2.00000 212 -2.3113 2.00000 213 -2.3011 2.00000 214 -2.2923 2.00000 215 -2.2599 2.00000 216 -2.2482 2.00000 217 -2.2473 2.00000 218 -2.1383 2.00000 219 -2.1063 2.00000 220 -2.0886 2.00000 221 -2.0578 2.00000 222 -2.0461 2.00000 223 -2.0178 2.00000 224 -1.8437 2.00000 225 -1.7906 2.00000 226 -1.7897 2.00000 227 -1.7796 2.00000 228 -1.7208 2.00000 229 -1.6778 2.00000 230 -1.6380 2.00000 231 -1.5966 2.00000 232 -1.5954 2.00000 233 -1.5655 2.00000 234 -1.5390 2.00000 235 -1.5002 2.00000 236 -1.4243 2.00000 237 -1.4209 2.00000 238 -1.3807 2.00000 239 -1.3672 2.00000 240 -1.3600 2.00000 241 -1.3378 2.00000 242 -1.3326 2.00000 243 -1.2608 2.00000 244 -1.2296 2.00000 245 -1.1996 2.00000 246 -1.1327 2.00000 247 -1.1323 2.00000 248 -1.1167 2.00000 249 -1.0586 2.00000 250 -1.0459 2.00000 251 -1.0236 2.00000 252 -1.0041 2.00000 253 -0.9958 2.00000 254 -0.9658 2.00000 255 -0.9458 2.00000 256 -0.9200 2.00000 257 -0.9048 2.00000 258 -0.8777 2.00000 259 -0.8667 2.00000 260 -0.8518 2.00000 261 -0.8451 2.00000 262 -0.8415 2.00000 263 -0.8054 2.00000 264 -0.8011 2.00000 265 -0.7613 2.00000 266 -0.7407 2.00000 267 -0.7242 2.00000 268 -0.7072 2.00000 269 -0.6982 2.00000 270 -0.6831 2.00000 271 -0.6781 2.00000 272 -0.6557 2.00000 273 -0.6386 2.00000 274 -0.6339 2.00000 275 -0.5456 2.00000 276 -0.5367 2.00000 277 -0.5301 2.00000 278 -0.5148 2.00000 279 -0.4854 2.00000 280 -0.4592 2.00000 281 4.5048 0.00000 282 5.3388 0.00000 283 5.7929 0.00000 284 6.1511 0.00000 285 6.1903 0.00000 286 6.5254 0.00000 287 6.5510 0.00000 288 6.6018 0.00000 289 6.6241 0.00000 290 6.6582 0.00000 291 7.0650 0.00000 292 7.0662 0.00000 293 7.1149 0.00000 294 7.2060 0.00000 295 7.2600 0.00000 296 7.3568 0.00000 297 7.4493 0.00000 298 7.4578 0.00000 299 7.5739 0.00000 300 7.5939 0.00000 301 7.6853 0.00000 302 7.7103 0.00000 303 7.7243 0.00000 304 7.8109 0.00000 305 7.8112 0.00000 306 7.8438 0.00000 307 7.9446 0.00000 308 7.9484 0.00000 309 7.9715 0.00000 310 8.0004 0.00000 311 8.0300 0.00000 312 8.1016 0.00000 313 8.1052 0.00000 314 8.1216 0.00000 315 8.1770 0.00000 316 8.2450 0.00000 317 8.2505 0.00000 318 8.2748 0.00000 319 8.3049 0.00000 320 8.3106 0.00000 321 8.3221 0.00000 322 8.3405 0.00000 323 8.4027 0.00000 324 8.4449 0.00000 325 8.4612 0.00000 326 8.4999 0.00000 327 8.5237 0.00000 328 8.5509 0.00000 329 8.5583 0.00000 330 8.6649 0.00000 331 8.6706 0.00000 332 8.6768 0.00000 333 8.7484 0.00000 334 8.7753 0.00000 335 8.8369 0.00000 336 8.8688 0.00000 337 8.8860 0.00000 338 8.9184 0.00000 339 8.9428 0.00000 340 8.9440 0.00000 341 8.9660 0.00000 342 9.0160 0.00000 343 9.0173 0.00000 344 9.0249 0.00000 345 9.1216 0.00000 346 9.1536 0.00000 347 9.1660 0.00000 348 9.2065 0.00000 349 9.2142 0.00000 350 9.2568 0.00000 351 9.2754 0.00000 352 9.2987 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9198 2.00000 2 -27.9198 2.00000 3 -27.6538 2.00000 4 -27.6538 2.00000 5 -27.5683 2.00000 6 -27.5683 2.00000 7 -27.5613 2.00000 8 -27.5613 2.00000 9 -23.3148 2.00000 10 -23.3067 2.00000 11 -23.2473 2.00000 12 -23.2424 2.00000 13 -23.1525 2.00000 14 -23.1439 2.00000 15 -23.0909 2.00000 16 -23.0860 2.00000 17 -20.6720 2.00000 18 -20.6613 2.00000 19 -20.2623 2.00000 20 -20.2480 2.00000 21 -19.8219 2.00000 22 -19.8217 2.00000 23 -19.7280 2.00000 24 -19.7264 2.00000 25 -19.7128 2.00000 26 -19.7103 2.00000 27 -19.6939 2.00000 28 -19.6912 2.00000 29 -19.6715 2.00000 30 -19.6422 2.00000 31 -19.6212 2.00000 32 -19.6204 2.00000 33 -19.5879 2.00000 34 -19.5654 2.00000 35 -19.4588 2.00000 36 -19.4389 2.00000 37 -19.3378 2.00000 38 -19.3158 2.00000 39 -19.1437 2.00000 40 -19.1320 2.00000 41 -19.1118 2.00000 42 -19.1091 2.00000 43 -19.0767 2.00000 44 -19.0682 2.00000 45 -19.0349 2.00000 46 -19.0256 2.00000 47 -19.0156 2.00000 48 -19.0021 2.00000 49 -18.9762 2.00000 50 -18.9695 2.00000 51 -18.9640 2.00000 52 -18.9439 2.00000 53 -18.9220 2.00000 54 -18.9100 2.00000 55 -18.8603 2.00000 56 -18.8555 2.00000 57 -18.8225 2.00000 58 -18.8198 2.00000 59 -18.7826 2.00000 60 -18.7793 2.00000 61 -18.7342 2.00000 62 -18.7315 2.00000 63 -13.4164 2.00000 64 -13.4161 2.00000 65 -13.0131 2.00000 66 -13.0121 2.00000 67 -12.9834 2.00000 68 -12.9825 2.00000 69 -12.8518 2.00000 70 -12.8505 2.00000 71 -11.4504 2.00000 72 -11.4497 2.00000 73 -11.4239 2.00000 74 -11.4228 2.00000 75 -11.3950 2.00000 76 -11.3948 2.00000 77 -11.1904 2.00000 78 -11.1902 2.00000 79 -11.1789 2.00000 80 -11.1787 2.00000 81 -11.1629 2.00000 82 -11.1620 2.00000 83 -11.1518 2.00000 84 -11.1506 2.00000 85 -11.1153 2.00000 86 -11.1152 2.00000 87 -11.0823 2.00000 88 -11.0821 2.00000 89 -11.0747 2.00000 90 -11.0741 2.00000 91 -11.0698 2.00000 92 -11.0694 2.00000 93 -11.0513 2.00000 94 -11.0513 2.00000 95 -9.4010 2.00000 96 -9.3072 2.00000 97 -9.1623 2.00000 98 -9.0822 2.00000 99 -8.9357 2.00000 100 -8.8371 2.00000 101 -8.7370 2.00000 102 -8.6521 2.00000 103 -8.5639 2.00000 104 -8.5247 2.00000 105 -8.2252 2.00000 106 -8.2001 2.00000 107 -7.8310 2.00000 108 -7.8260 2.00000 109 -7.7638 2.00000 110 -7.7010 2.00000 111 -7.6279 2.00000 112 -7.6090 2.00000 113 -7.5717 2.00000 114 -7.5365 2.00000 115 -7.5146 2.00000 116 -7.5019 2.00000 117 -7.4705 2.00000 118 -7.4487 2.00000 119 -7.4369 2.00000 120 -7.4127 2.00000 121 -7.3735 2.00000 122 -7.3503 2.00000 123 -7.2927 2.00000 124 -7.2565 2.00000 125 -6.9591 2.00000 126 -6.9506 2.00000 127 -6.8853 2.00000 128 -6.8846 2.00000 129 -6.6436 2.00000 130 -6.6429 2.00000 131 -6.6083 2.00000 132 -6.5990 2.00000 133 -6.5143 2.00000 134 -6.5117 2.00000 135 -6.4603 2.00000 136 -6.3843 2.00000 137 -6.3803 2.00000 138 -6.3460 2.00000 139 -6.2122 2.00000 140 -6.1895 2.00000 141 -6.1768 2.00000 142 -6.1546 2.00000 143 -6.0944 2.00000 144 -6.0936 2.00000 145 -5.9707 2.00000 146 -5.9256 2.00000 147 -5.7548 2.00000 148 -5.7184 2.00000 149 -5.5983 2.00000 150 -5.5911 2.00000 151 -5.4112 2.00000 152 -5.3308 2.00000 153 -5.3001 2.00000 154 -5.2958 2.00000 155 -4.9182 2.00000 156 -4.9179 2.00000 157 -4.8043 2.00000 158 -4.7505 2.00000 159 -4.6497 2.00000 160 -4.5338 2.00000 161 -4.4827 2.00000 162 -4.4689 2.00000 163 -4.4277 2.00000 164 -4.3158 2.00000 165 -4.2237 2.00000 166 -4.1840 2.00000 167 -4.1024 2.00000 168 -4.0170 2.00000 169 -3.9215 2.00000 170 -3.7882 2.00000 171 -3.5848 2.00000 172 -3.5759 2.00000 173 -3.5299 2.00000 174 -3.5127 2.00000 175 -3.4421 2.00000 176 -3.4361 2.00000 177 -3.4068 2.00000 178 -3.3963 2.00000 179 -3.3429 2.00000 180 -3.3394 2.00000 181 -3.2275 2.00000 182 -3.2152 2.00000 183 -3.1876 2.00000 184 -3.1677 2.00000 185 -3.1478 2.00000 186 -3.1408 2.00000 187 -3.1094 2.00000 188 -3.1062 2.00000 189 -3.0571 2.00000 190 -3.0468 2.00000 191 -2.9733 2.00000 192 -2.9477 2.00000 193 -2.9440 2.00000 194 -2.9209 2.00000 195 -2.8901 2.00000 196 -2.8724 2.00000 197 -2.8647 2.00000 198 -2.8374 2.00000 199 -2.7883 2.00000 200 -2.7348 2.00000 201 -2.6614 2.00000 202 -2.6597 2.00000 203 -2.5834 2.00000 204 -2.5689 2.00000 205 -2.5381 2.00000 206 -2.5350 2.00000 207 -2.4668 2.00000 208 -2.4528 2.00000 209 -2.4089 2.00000 210 -2.3852 2.00000 211 -2.3421 2.00000 212 -2.3181 2.00000 213 -2.3076 2.00000 214 -2.3053 2.00000 215 -2.2823 2.00000 216 -2.2669 2.00000 217 -2.1967 2.00000 218 -2.1869 2.00000 219 -2.1055 2.00000 220 -2.0776 2.00000 221 -2.0637 2.00000 222 -2.0566 2.00000 223 -1.9918 2.00000 224 -1.8694 2.00000 225 -1.8128 2.00000 226 -1.7854 2.00000 227 -1.7527 2.00000 228 -1.7476 2.00000 229 -1.6491 2.00000 230 -1.6485 2.00000 231 -1.6003 2.00000 232 -1.5881 2.00000 233 -1.5652 2.00000 234 -1.5323 2.00000 235 -1.4979 2.00000 236 -1.4555 2.00000 237 -1.4089 2.00000 238 -1.3855 2.00000 239 -1.3711 2.00000 240 -1.3538 2.00000 241 -1.3358 2.00000 242 -1.3328 2.00000 243 -1.2588 2.00000 244 -1.2488 2.00000 245 -1.2057 2.00000 246 -1.1437 2.00000 247 -1.1085 2.00000 248 -1.1073 2.00000 249 -1.0455 2.00000 250 -1.0387 2.00000 251 -1.0215 2.00000 252 -1.0207 2.00000 253 -0.9839 2.00000 254 -0.9838 2.00000 255 -0.9414 2.00000 256 -0.9297 2.00000 257 -0.9019 2.00000 258 -0.8872 2.00000 259 -0.8744 2.00000 260 -0.8663 2.00000 261 -0.8405 2.00000 262 -0.8163 2.00000 263 -0.7976 2.00000 264 -0.7669 2.00000 265 -0.7554 2.00000 266 -0.7403 2.00000 267 -0.7318 2.00000 268 -0.7245 2.00000 269 -0.7055 2.00000 270 -0.6876 2.00000 271 -0.6749 2.00000 272 -0.6682 2.00000 273 -0.6378 2.00000 274 -0.6289 2.00000 275 -0.5865 2.00000 276 -0.5267 2.00000 277 -0.5227 2.00000 278 -0.4982 2.00000 279 -0.4806 2.00000 280 -0.4719 2.00000 281 4.8382 0.00000 282 4.9206 0.00000 283 5.8785 0.00000 284 5.9939 0.00000 285 6.1864 0.00000 286 6.3631 0.00000 287 6.5360 0.00000 288 6.6214 0.00000 289 6.7664 0.00000 290 6.9367 0.00000 291 6.9582 0.00000 292 7.0619 0.00000 293 7.2209 0.00000 294 7.2225 0.00000 295 7.3246 0.00000 296 7.3425 0.00000 297 7.4146 0.00000 298 7.5200 0.00000 299 7.5576 0.00000 300 7.6296 0.00000 301 7.6483 0.00000 302 7.6861 0.00000 303 7.7278 0.00000 304 7.7802 0.00000 305 7.8250 0.00000 306 7.8305 0.00000 307 7.8757 0.00000 308 7.9381 0.00000 309 7.9674 0.00000 310 7.9788 0.00000 311 8.0330 0.00000 312 8.0666 0.00000 313 8.0918 0.00000 314 8.1549 0.00000 315 8.1733 0.00000 316 8.1886 0.00000 317 8.2194 0.00000 318 8.2683 0.00000 319 8.2783 0.00000 320 8.2900 0.00000 321 8.3356 0.00000 322 8.3593 0.00000 323 8.4372 0.00000 324 8.4539 0.00000 325 8.4854 0.00000 326 8.5424 0.00000 327 8.5579 0.00000 328 8.6047 0.00000 329 8.6270 0.00000 330 8.6634 0.00000 331 8.6816 0.00000 332 8.6982 0.00000 333 8.7635 0.00000 334 8.7698 0.00000 335 8.7976 0.00000 336 8.8193 0.00000 337 8.8858 0.00000 338 8.8937 0.00000 339 8.8977 0.00000 340 8.9256 0.00000 341 8.9323 0.00000 342 8.9516 0.00000 343 9.0065 0.00000 344 9.0838 0.00000 345 9.1063 0.00000 346 9.1175 0.00000 347 9.1709 0.00000 348 9.1900 0.00000 349 9.2409 0.00000 350 9.2747 0.00000 351 9.3108 0.00000 352 9.3326 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9198 2.00000 2 -27.9198 2.00000 3 -27.6538 2.00000 4 -27.6538 2.00000 5 -27.5683 2.00000 6 -27.5682 2.00000 7 -27.5613 2.00000 8 -27.5613 2.00000 9 -23.3139 2.00000 10 -23.3077 2.00000 11 -23.2485 2.00000 12 -23.2414 2.00000 13 -23.1532 2.00000 14 -23.1433 2.00000 15 -23.0903 2.00000 16 -23.0867 2.00000 17 -20.6720 2.00000 18 -20.6614 2.00000 19 -20.2623 2.00000 20 -20.2480 2.00000 21 -19.8222 2.00000 22 -19.8212 2.00000 23 -19.7285 2.00000 24 -19.7241 2.00000 25 -19.7127 2.00000 26 -19.7090 2.00000 27 -19.7043 2.00000 28 -19.6828 2.00000 29 -19.6793 2.00000 30 -19.6325 2.00000 31 -19.6188 2.00000 32 -19.6183 2.00000 33 -19.6027 2.00000 34 -19.5579 2.00000 35 -19.4593 2.00000 36 -19.4399 2.00000 37 -19.3373 2.00000 38 -19.3164 2.00000 39 -19.1408 2.00000 40 -19.1369 2.00000 41 -19.1133 2.00000 42 -19.1081 2.00000 43 -19.0794 2.00000 44 -19.0546 2.00000 45 -19.0385 2.00000 46 -19.0381 2.00000 47 -19.0076 2.00000 48 -18.9942 2.00000 49 -18.9839 2.00000 50 -18.9818 2.00000 51 -18.9557 2.00000 52 -18.9303 2.00000 53 -18.9281 2.00000 54 -18.9151 2.00000 55 -18.8585 2.00000 56 -18.8561 2.00000 57 -18.8233 2.00000 58 -18.8195 2.00000 59 -18.7819 2.00000 60 -18.7801 2.00000 61 -18.7351 2.00000 62 -18.7306 2.00000 63 -13.4170 2.00000 64 -13.4155 2.00000 65 -13.0143 2.00000 66 -13.0111 2.00000 67 -12.9837 2.00000 68 -12.9819 2.00000 69 -12.8523 2.00000 70 -12.8498 2.00000 71 -11.4508 2.00000 72 -11.4495 2.00000 73 -11.4236 2.00000 74 -11.4231 2.00000 75 -11.3949 2.00000 76 -11.3949 2.00000 77 -11.1921 2.00000 78 -11.1885 2.00000 79 -11.1785 2.00000 80 -11.1735 2.00000 81 -11.1720 2.00000 82 -11.1587 2.00000 83 -11.1554 2.00000 84 -11.1470 2.00000 85 -11.1158 2.00000 86 -11.1158 2.00000 87 -11.0836 2.00000 88 -11.0802 2.00000 89 -11.0763 2.00000 90 -11.0731 2.00000 91 -11.0730 2.00000 92 -11.0659 2.00000 93 -11.0516 2.00000 94 -11.0513 2.00000 95 -9.4302 2.00000 96 -9.2329 2.00000 97 -9.1739 2.00000 98 -9.0472 2.00000 99 -9.0107 2.00000 100 -8.8417 2.00000 101 -8.7976 2.00000 102 -8.5639 2.00000 103 -8.5608 2.00000 104 -8.5365 2.00000 105 -8.2259 2.00000 106 -8.2016 2.00000 107 -7.8330 2.00000 108 -7.8237 2.00000 109 -7.7680 2.00000 110 -7.7142 2.00000 111 -7.5927 2.00000 112 -7.5741 2.00000 113 -7.5589 2.00000 114 -7.5550 2.00000 115 -7.5315 2.00000 116 -7.4966 2.00000 117 -7.4771 2.00000 118 -7.4753 2.00000 119 -7.4185 2.00000 120 -7.4185 2.00000 121 -7.4044 2.00000 122 -7.3650 2.00000 123 -7.3028 2.00000 124 -7.2443 2.00000 125 -6.9734 2.00000 126 -6.8909 2.00000 127 -6.8808 2.00000 128 -6.8695 2.00000 129 -6.7351 2.00000 130 -6.6877 2.00000 131 -6.5542 2.00000 132 -6.5506 2.00000 133 -6.5351 2.00000 134 -6.4746 2.00000 135 -6.4519 2.00000 136 -6.3970 2.00000 137 -6.3933 2.00000 138 -6.3574 2.00000 139 -6.2260 2.00000 140 -6.1809 2.00000 141 -6.1736 2.00000 142 -6.1452 2.00000 143 -6.1037 2.00000 144 -6.0878 2.00000 145 -5.9847 2.00000 146 -5.9095 2.00000 147 -5.7433 2.00000 148 -5.7314 2.00000 149 -5.5973 2.00000 150 -5.5858 2.00000 151 -5.4110 2.00000 152 -5.3520 2.00000 153 -5.3297 2.00000 154 -5.2437 2.00000 155 -4.9387 2.00000 156 -4.8983 2.00000 157 -4.7768 2.00000 158 -4.7278 2.00000 159 -4.7138 2.00000 160 -4.5439 2.00000 161 -4.4908 2.00000 162 -4.4549 2.00000 163 -4.4174 2.00000 164 -4.3058 2.00000 165 -4.2349 2.00000 166 -4.1869 2.00000 167 -4.1184 2.00000 168 -4.0031 2.00000 169 -3.9281 2.00000 170 -3.7676 2.00000 171 -3.6185 2.00000 172 -3.6026 2.00000 173 -3.5529 2.00000 174 -3.4486 2.00000 175 -3.4434 2.00000 176 -3.4402 2.00000 177 -3.4178 2.00000 178 -3.4067 2.00000 179 -3.3618 2.00000 180 -3.3269 2.00000 181 -3.2176 2.00000 182 -3.2101 2.00000 183 -3.1961 2.00000 184 -3.1839 2.00000 185 -3.1736 2.00000 186 -3.1022 2.00000 187 -3.0887 2.00000 188 -3.0834 2.00000 189 -3.0568 2.00000 190 -3.0457 2.00000 191 -2.9582 2.00000 192 -2.9561 2.00000 193 -2.9459 2.00000 194 -2.8931 2.00000 195 -2.8848 2.00000 196 -2.8798 2.00000 197 -2.8644 2.00000 198 -2.8540 2.00000 199 -2.7516 2.00000 200 -2.7508 2.00000 201 -2.6664 2.00000 202 -2.5870 2.00000 203 -2.5792 2.00000 204 -2.5632 2.00000 205 -2.5540 2.00000 206 -2.5512 2.00000 207 -2.5459 2.00000 208 -2.4291 2.00000 209 -2.4073 2.00000 210 -2.3819 2.00000 211 -2.3722 2.00000 212 -2.3375 2.00000 213 -2.3181 2.00000 214 -2.2936 2.00000 215 -2.2725 2.00000 216 -2.2401 2.00000 217 -2.2184 2.00000 218 -2.1681 2.00000 219 -2.1079 2.00000 220 -2.1007 2.00000 221 -2.0533 2.00000 222 -2.0384 2.00000 223 -2.0161 2.00000 224 -1.8512 2.00000 225 -1.8312 2.00000 226 -1.8039 2.00000 227 -1.7520 2.00000 228 -1.7209 2.00000 229 -1.6661 2.00000 230 -1.6329 2.00000 231 -1.5983 2.00000 232 -1.5920 2.00000 233 -1.5496 2.00000 234 -1.5316 2.00000 235 -1.5040 2.00000 236 -1.4412 2.00000 237 -1.4300 2.00000 238 -1.3784 2.00000 239 -1.3714 2.00000 240 -1.3696 2.00000 241 -1.3325 2.00000 242 -1.3270 2.00000 243 -1.3027 2.00000 244 -1.2498 2.00000 245 -1.2117 2.00000 246 -1.1416 2.00000 247 -1.0956 2.00000 248 -1.0756 2.00000 249 -1.0378 2.00000 250 -1.0339 2.00000 251 -1.0190 2.00000 252 -1.0188 2.00000 253 -1.0096 2.00000 254 -1.0058 2.00000 255 -0.9422 2.00000 256 -0.9031 2.00000 257 -0.8976 2.00000 258 -0.8727 2.00000 259 -0.8702 2.00000 260 -0.8445 2.00000 261 -0.8195 2.00000 262 -0.8138 2.00000 263 -0.8046 2.00000 264 -0.7946 2.00000 265 -0.7662 2.00000 266 -0.7428 2.00000 267 -0.7427 2.00000 268 -0.7330 2.00000 269 -0.7324 2.00000 270 -0.6848 2.00000 271 -0.6744 2.00000 272 -0.6470 2.00000 273 -0.6424 2.00000 274 -0.6240 2.00000 275 -0.5723 2.00000 276 -0.5659 2.00000 277 -0.5247 2.00000 278 -0.5051 2.00000 279 -0.4706 2.00000 280 -0.4510 2.00000 281 4.9592 0.00000 282 5.1037 0.00000 283 5.3041 0.00000 284 6.1196 0.00000 285 6.1721 0.00000 286 6.4824 0.00000 287 6.5377 0.00000 288 6.5511 0.00000 289 6.7523 0.00000 290 6.8245 0.00000 291 7.1236 0.00000 292 7.1500 0.00000 293 7.1942 0.00000 294 7.2383 0.00000 295 7.3323 0.00000 296 7.4431 0.00000 297 7.5118 0.00000 298 7.5174 0.00000 299 7.5231 0.00000 300 7.6268 0.00000 301 7.6336 0.00000 302 7.6742 0.00000 303 7.7730 0.00000 304 7.8168 0.00000 305 7.8272 0.00000 306 7.8384 0.00000 307 7.8619 0.00000 308 7.9126 0.00000 309 7.9314 0.00000 310 7.9737 0.00000 311 7.9873 0.00000 312 8.0418 0.00000 313 8.1133 0.00000 314 8.1218 0.00000 315 8.1499 0.00000 316 8.2031 0.00000 317 8.2653 0.00000 318 8.2765 0.00000 319 8.3045 0.00000 320 8.3122 0.00000 321 8.3288 0.00000 322 8.4109 0.00000 323 8.4528 0.00000 324 8.4551 0.00000 325 8.4670 0.00000 326 8.4880 0.00000 327 8.5419 0.00000 328 8.5834 0.00000 329 8.6099 0.00000 330 8.6113 0.00000 331 8.6284 0.00000 332 8.6869 0.00000 333 8.7670 0.00000 334 8.7834 0.00000 335 8.7847 0.00000 336 8.8173 0.00000 337 8.8332 0.00000 338 8.8703 0.00000 339 8.8765 0.00000 340 8.9809 0.00000 341 8.9846 0.00000 342 8.9951 0.00000 343 9.0332 0.00000 344 9.0351 0.00000 345 9.0457 0.00000 346 9.0769 0.00000 347 9.1329 0.00000 348 9.2449 0.00000 349 9.2505 0.00000 350 9.2542 0.00000 351 9.2681 0.00000 352 9.3012 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9198 2.00000 2 -27.9198 2.00000 3 -27.6539 2.00000 4 -27.6538 2.00000 5 -27.5683 2.00000 6 -27.5682 2.00000 7 -27.5613 2.00000 8 -27.5613 2.00000 9 -23.3153 2.00000 10 -23.3051 2.00000 11 -23.2460 2.00000 12 -23.2432 2.00000 13 -23.1525 2.00000 14 -23.1450 2.00000 15 -23.0918 2.00000 16 -23.0856 2.00000 17 -20.6679 2.00000 18 -20.6654 2.00000 19 -20.2562 2.00000 20 -20.2542 2.00000 21 -19.8262 2.00000 22 -19.8194 2.00000 23 -19.7369 2.00000 24 -19.7286 2.00000 25 -19.7233 2.00000 26 -19.7106 2.00000 27 -19.6943 2.00000 28 -19.6838 2.00000 29 -19.6521 2.00000 30 -19.6402 2.00000 31 -19.6376 2.00000 32 -19.5978 2.00000 33 -19.5891 2.00000 34 -19.5674 2.00000 35 -19.4911 2.00000 36 -19.4025 2.00000 37 -19.3532 2.00000 38 -19.2943 2.00000 39 -19.1404 2.00000 40 -19.1253 2.00000 41 -19.1204 2.00000 42 -19.1121 2.00000 43 -19.0707 2.00000 44 -19.0695 2.00000 45 -19.0365 2.00000 46 -19.0343 2.00000 47 -19.0131 2.00000 48 -18.9966 2.00000 49 -18.9886 2.00000 50 -18.9687 2.00000 51 -18.9682 2.00000 52 -18.9391 2.00000 53 -18.9258 2.00000 54 -18.9096 2.00000 55 -18.8594 2.00000 56 -18.8594 2.00000 57 -18.8260 2.00000 58 -18.8177 2.00000 59 -18.7821 2.00000 60 -18.7779 2.00000 61 -18.7329 2.00000 62 -18.7314 2.00000 63 -13.4207 2.00000 64 -13.4206 2.00000 65 -13.0092 2.00000 66 -13.0060 2.00000 67 -12.9805 2.00000 68 -12.9803 2.00000 69 -12.8520 2.00000 70 -12.8501 2.00000 71 -11.4519 2.00000 72 -11.4507 2.00000 73 -11.4245 2.00000 74 -11.4229 2.00000 75 -11.3994 2.00000 76 -11.3988 2.00000 77 -11.1909 2.00000 78 -11.1862 2.00000 79 -11.1787 2.00000 80 -11.1734 2.00000 81 -11.1704 2.00000 82 -11.1588 2.00000 83 -11.1565 2.00000 84 -11.1471 2.00000 85 -11.1160 2.00000 86 -11.1148 2.00000 87 -11.0836 2.00000 88 -11.0804 2.00000 89 -11.0767 2.00000 90 -11.0741 2.00000 91 -11.0710 2.00000 92 -11.0669 2.00000 93 -11.0515 2.00000 94 -11.0503 2.00000 95 -9.3396 2.00000 96 -9.1641 2.00000 97 -9.1380 2.00000 98 -9.0950 2.00000 99 -8.9383 2.00000 100 -8.9046 2.00000 101 -8.8895 2.00000 102 -8.7416 2.00000 103 -8.5572 2.00000 104 -8.5424 2.00000 105 -8.2184 2.00000 106 -8.2163 2.00000 107 -7.8271 2.00000 108 -7.8239 2.00000 109 -7.7574 2.00000 110 -7.7139 2.00000 111 -7.6320 2.00000 112 -7.5860 2.00000 113 -7.5705 2.00000 114 -7.5270 2.00000 115 -7.5228 2.00000 116 -7.4909 2.00000 117 -7.4599 2.00000 118 -7.4474 2.00000 119 -7.4422 2.00000 120 -7.3963 2.00000 121 -7.3513 2.00000 122 -7.3356 2.00000 123 -7.3226 2.00000 124 -7.2435 2.00000 125 -7.0012 2.00000 126 -6.9512 2.00000 127 -6.8284 2.00000 128 -6.7856 2.00000 129 -6.6854 2.00000 130 -6.6764 2.00000 131 -6.5892 2.00000 132 -6.5695 2.00000 133 -6.5181 2.00000 134 -6.4571 2.00000 135 -6.4377 2.00000 136 -6.3796 2.00000 137 -6.3172 2.00000 138 -6.2973 2.00000 139 -6.2885 2.00000 140 -6.2654 2.00000 141 -6.2513 2.00000 142 -6.1441 2.00000 143 -6.1208 2.00000 144 -6.1176 2.00000 145 -5.9424 2.00000 146 -5.9398 2.00000 147 -5.7672 2.00000 148 -5.6951 2.00000 149 -5.6214 2.00000 150 -5.5906 2.00000 151 -5.4227 2.00000 152 -5.3199 2.00000 153 -5.2580 2.00000 154 -5.2559 2.00000 155 -4.9815 2.00000 156 -4.9072 2.00000 157 -4.8198 2.00000 158 -4.7089 2.00000 159 -4.6489 2.00000 160 -4.5885 2.00000 161 -4.4887 2.00000 162 -4.4216 2.00000 163 -4.4167 2.00000 164 -4.3102 2.00000 165 -4.2507 2.00000 166 -4.1693 2.00000 167 -4.1288 2.00000 168 -3.9803 2.00000 169 -3.8954 2.00000 170 -3.8413 2.00000 171 -3.6261 2.00000 172 -3.5728 2.00000 173 -3.5338 2.00000 174 -3.5028 2.00000 175 -3.4477 2.00000 176 -3.4182 2.00000 177 -3.3951 2.00000 178 -3.3759 2.00000 179 -3.3711 2.00000 180 -3.3356 2.00000 181 -3.1906 2.00000 182 -3.1702 2.00000 183 -3.1649 2.00000 184 -3.1396 2.00000 185 -3.1295 2.00000 186 -3.1037 2.00000 187 -3.0751 2.00000 188 -3.0692 2.00000 189 -3.0676 2.00000 190 -3.0618 2.00000 191 -3.0293 2.00000 192 -2.9765 2.00000 193 -2.9664 2.00000 194 -2.9374 2.00000 195 -2.8866 2.00000 196 -2.8475 2.00000 197 -2.8133 2.00000 198 -2.8026 2.00000 199 -2.8026 2.00000 200 -2.7273 2.00000 201 -2.6845 2.00000 202 -2.6629 2.00000 203 -2.6044 2.00000 204 -2.6007 2.00000 205 -2.5856 2.00000 206 -2.5559 2.00000 207 -2.5230 2.00000 208 -2.5216 2.00000 209 -2.4360 2.00000 210 -2.4292 2.00000 211 -2.3824 2.00000 212 -2.3795 2.00000 213 -2.2681 2.00000 214 -2.2431 2.00000 215 -2.2331 2.00000 216 -2.2201 2.00000 217 -2.1885 2.00000 218 -2.1426 2.00000 219 -2.0992 2.00000 220 -2.0477 2.00000 221 -2.0185 2.00000 222 -1.9956 2.00000 223 -1.8717 2.00000 224 -1.8099 2.00000 225 -1.8078 2.00000 226 -1.7902 2.00000 227 -1.7866 2.00000 228 -1.7562 2.00000 229 -1.6754 2.00000 230 -1.6702 2.00000 231 -1.5955 2.00000 232 -1.5807 2.00000 233 -1.5735 2.00000 234 -1.5529 2.00000 235 -1.5451 2.00000 236 -1.4930 2.00000 237 -1.4851 2.00000 238 -1.4803 2.00000 239 -1.3721 2.00000 240 -1.3367 2.00000 241 -1.3366 2.00000 242 -1.3281 2.00000 243 -1.2384 2.00000 244 -1.2226 2.00000 245 -1.1535 2.00000 246 -1.1381 2.00000 247 -1.1097 2.00000 248 -1.1032 2.00000 249 -1.0881 2.00000 250 -1.0264 2.00000 251 -1.0214 2.00000 252 -1.0120 2.00000 253 -0.9909 2.00000 254 -0.9530 2.00000 255 -0.9512 2.00000 256 -0.9381 2.00000 257 -0.9116 2.00000 258 -0.8887 2.00000 259 -0.8878 2.00000 260 -0.8858 2.00000 261 -0.8440 2.00000 262 -0.8021 2.00000 263 -0.7993 2.00000 264 -0.7893 2.00000 265 -0.7795 2.00000 266 -0.7691 2.00000 267 -0.7436 2.00000 268 -0.7414 2.00000 269 -0.7165 2.00000 270 -0.7115 2.00000 271 -0.7040 2.00000 272 -0.6718 2.00000 273 -0.6472 2.00000 274 -0.5943 2.00000 275 -0.5452 2.00000 276 -0.5351 2.00000 277 -0.5328 2.00000 278 -0.5140 2.00000 279 -0.4715 2.00000 280 -0.4552 2.00000 281 5.0509 0.00000 282 5.1119 0.00000 283 5.8432 0.00000 284 5.9904 0.00000 285 6.1589 0.00000 286 6.1608 0.00000 287 6.5663 0.00000 288 6.6863 0.00000 289 6.7221 0.00000 290 6.9649 0.00000 291 6.9783 0.00000 292 7.0444 0.00000 293 7.0937 0.00000 294 7.1082 0.00000 295 7.3289 0.00000 296 7.3510 0.00000 297 7.3590 0.00000 298 7.4943 0.00000 299 7.5042 0.00000 300 7.5710 0.00000 301 7.5818 0.00000 302 7.6524 0.00000 303 7.7123 0.00000 304 7.7527 0.00000 305 7.7790 0.00000 306 7.8099 0.00000 307 7.8738 0.00000 308 7.9167 0.00000 309 7.9930 0.00000 310 8.0478 0.00000 311 8.0519 0.00000 312 8.0814 0.00000 313 8.0833 0.00000 314 8.1024 0.00000 315 8.1107 0.00000 316 8.1820 0.00000 317 8.1992 0.00000 318 8.2519 0.00000 319 8.2743 0.00000 320 8.3853 0.00000 321 8.4253 0.00000 322 8.4254 0.00000 323 8.4380 0.00000 324 8.5092 0.00000 325 8.5223 0.00000 326 8.5257 0.00000 327 8.5783 0.00000 328 8.5822 0.00000 329 8.6008 0.00000 330 8.6872 0.00000 331 8.7180 0.00000 332 8.7384 0.00000 333 8.7550 0.00000 334 8.7816 0.00000 335 8.8451 0.00000 336 8.8561 0.00000 337 8.8831 0.00000 338 8.8898 0.00000 339 8.9419 0.00000 340 8.9740 0.00000 341 9.0108 0.00000 342 9.0257 0.00000 343 9.0673 0.00000 344 9.1272 0.00000 345 9.1418 0.00000 346 9.1505 0.00000 347 9.1590 0.00000 348 9.2132 0.00000 349 9.2463 0.00000 350 9.2857 0.00000 351 9.2982 0.00000 352 9.3111 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9198 2.00000 2 -27.9198 2.00000 3 -27.6538 2.00000 4 -27.6538 2.00000 5 -27.5682 2.00000 6 -27.5682 2.00000 7 -27.5613 2.00000 8 -27.5613 2.00000 9 -23.3144 2.00000 10 -23.3062 2.00000 11 -23.2471 2.00000 12 -23.2422 2.00000 13 -23.1532 2.00000 14 -23.1444 2.00000 15 -23.0913 2.00000 16 -23.0863 2.00000 17 -20.6681 2.00000 18 -20.6656 2.00000 19 -20.2563 2.00000 20 -20.2544 2.00000 21 -19.8242 2.00000 22 -19.8228 2.00000 23 -19.7306 2.00000 24 -19.7290 2.00000 25 -19.7194 2.00000 26 -19.7145 2.00000 27 -19.6954 2.00000 28 -19.6877 2.00000 29 -19.6651 2.00000 30 -19.6338 2.00000 31 -19.6212 2.00000 32 -19.6065 2.00000 33 -19.5929 2.00000 34 -19.5683 2.00000 35 -19.4875 2.00000 36 -19.4030 2.00000 37 -19.3541 2.00000 38 -19.2936 2.00000 39 -19.1388 2.00000 40 -19.1314 2.00000 41 -19.1161 2.00000 42 -19.1146 2.00000 43 -19.0724 2.00000 44 -19.0666 2.00000 45 -19.0380 2.00000 46 -19.0374 2.00000 47 -19.0071 2.00000 48 -18.9996 2.00000 49 -18.9825 2.00000 50 -18.9789 2.00000 51 -18.9597 2.00000 52 -18.9391 2.00000 53 -18.9260 2.00000 54 -18.9127 2.00000 55 -18.8615 2.00000 56 -18.8567 2.00000 57 -18.8233 2.00000 58 -18.8205 2.00000 59 -18.7820 2.00000 60 -18.7785 2.00000 61 -18.7335 2.00000 62 -18.7309 2.00000 63 -13.4210 2.00000 64 -13.4203 2.00000 65 -13.0080 2.00000 66 -13.0074 2.00000 67 -12.9804 2.00000 68 -12.9802 2.00000 69 -12.8512 2.00000 70 -12.8507 2.00000 71 -11.4517 2.00000 72 -11.4511 2.00000 73 -11.4242 2.00000 74 -11.4231 2.00000 75 -11.3993 2.00000 76 -11.3988 2.00000 77 -11.1886 2.00000 78 -11.1884 2.00000 79 -11.1785 2.00000 80 -11.1780 2.00000 81 -11.1634 2.00000 82 -11.1624 2.00000 83 -11.1527 2.00000 84 -11.1513 2.00000 85 -11.1152 2.00000 86 -11.1151 2.00000 87 -11.0826 2.00000 88 -11.0822 2.00000 89 -11.0751 2.00000 90 -11.0749 2.00000 91 -11.0692 2.00000 92 -11.0692 2.00000 93 -11.0509 2.00000 94 -11.0506 2.00000 95 -9.3434 2.00000 96 -9.1411 2.00000 97 -9.1348 2.00000 98 -9.1064 2.00000 99 -8.9258 2.00000 100 -8.9190 2.00000 101 -8.9051 2.00000 102 -8.7342 2.00000 103 -8.5569 2.00000 104 -8.5435 2.00000 105 -8.2179 2.00000 106 -8.2153 2.00000 107 -7.8263 2.00000 108 -7.8245 2.00000 109 -7.7387 2.00000 110 -7.7343 2.00000 111 -7.6188 2.00000 112 -7.6067 2.00000 113 -7.5702 2.00000 114 -7.5202 2.00000 115 -7.5123 2.00000 116 -7.4699 2.00000 117 -7.4670 2.00000 118 -7.4436 2.00000 119 -7.4349 2.00000 120 -7.4212 2.00000 121 -7.3668 2.00000 122 -7.3390 2.00000 123 -7.3261 2.00000 124 -7.2334 2.00000 125 -7.0067 2.00000 126 -6.9712 2.00000 127 -6.8237 2.00000 128 -6.7841 2.00000 129 -6.6754 2.00000 130 -6.6275 2.00000 131 -6.6001 2.00000 132 -6.5929 2.00000 133 -6.4935 2.00000 134 -6.4876 2.00000 135 -6.4463 2.00000 136 -6.3917 2.00000 137 -6.3067 2.00000 138 -6.3006 2.00000 139 -6.2967 2.00000 140 -6.2595 2.00000 141 -6.2124 2.00000 142 -6.1462 2.00000 143 -6.1418 2.00000 144 -6.1211 2.00000 145 -5.9603 2.00000 146 -5.9237 2.00000 147 -5.7453 2.00000 148 -5.7137 2.00000 149 -5.6202 2.00000 150 -5.5740 2.00000 151 -5.4228 2.00000 152 -5.3217 2.00000 153 -5.2759 2.00000 154 -5.2551 2.00000 155 -4.9480 2.00000 156 -4.9456 2.00000 157 -4.7864 2.00000 158 -4.7393 2.00000 159 -4.6646 2.00000 160 -4.5211 2.00000 161 -4.4863 2.00000 162 -4.4855 2.00000 163 -4.4081 2.00000 164 -4.3167 2.00000 165 -4.2501 2.00000 166 -4.1695 2.00000 167 -4.1219 2.00000 168 -3.9888 2.00000 169 -3.8934 2.00000 170 -3.8459 2.00000 171 -3.6249 2.00000 172 -3.5768 2.00000 173 -3.5639 2.00000 174 -3.4452 2.00000 175 -3.4396 2.00000 176 -3.4274 2.00000 177 -3.4099 2.00000 178 -3.3817 2.00000 179 -3.3725 2.00000 180 -3.3270 2.00000 181 -3.1882 2.00000 182 -3.1743 2.00000 183 -3.1479 2.00000 184 -3.1306 2.00000 185 -3.1202 2.00000 186 -3.0903 2.00000 187 -3.0897 2.00000 188 -3.0758 2.00000 189 -3.0597 2.00000 190 -3.0595 2.00000 191 -3.0499 2.00000 192 -3.0042 2.00000 193 -2.9943 2.00000 194 -2.8987 2.00000 195 -2.8539 2.00000 196 -2.8506 2.00000 197 -2.8283 2.00000 198 -2.7979 2.00000 199 -2.7610 2.00000 200 -2.7327 2.00000 201 -2.6718 2.00000 202 -2.6678 2.00000 203 -2.6506 2.00000 204 -2.6255 2.00000 205 -2.5850 2.00000 206 -2.5617 2.00000 207 -2.5448 2.00000 208 -2.5385 2.00000 209 -2.4000 2.00000 210 -2.3817 2.00000 211 -2.3764 2.00000 212 -2.3191 2.00000 213 -2.3139 2.00000 214 -2.2662 2.00000 215 -2.2435 2.00000 216 -2.2286 2.00000 217 -2.1609 2.00000 218 -2.1567 2.00000 219 -2.1171 2.00000 220 -2.0615 2.00000 221 -2.0153 2.00000 222 -1.9758 2.00000 223 -1.8824 2.00000 224 -1.8178 2.00000 225 -1.8088 2.00000 226 -1.8007 2.00000 227 -1.7833 2.00000 228 -1.7558 2.00000 229 -1.6851 2.00000 230 -1.6461 2.00000 231 -1.6050 2.00000 232 -1.5810 2.00000 233 -1.5791 2.00000 234 -1.5386 2.00000 235 -1.5210 2.00000 236 -1.5096 2.00000 237 -1.4875 2.00000 238 -1.4844 2.00000 239 -1.3560 2.00000 240 -1.3493 2.00000 241 -1.3487 2.00000 242 -1.3274 2.00000 243 -1.2363 2.00000 244 -1.2336 2.00000 245 -1.1729 2.00000 246 -1.1403 2.00000 247 -1.1051 2.00000 248 -1.0735 2.00000 249 -1.0498 2.00000 250 -1.0396 2.00000 251 -1.0374 2.00000 252 -1.0092 2.00000 253 -1.0078 2.00000 254 -0.9826 2.00000 255 -0.9385 2.00000 256 -0.9223 2.00000 257 -0.9085 2.00000 258 -0.9029 2.00000 259 -0.8779 2.00000 260 -0.8504 2.00000 261 -0.8441 2.00000 262 -0.8155 2.00000 263 -0.8029 2.00000 264 -0.7857 2.00000 265 -0.7738 2.00000 266 -0.7675 2.00000 267 -0.7547 2.00000 268 -0.7326 2.00000 269 -0.7081 2.00000 270 -0.7045 2.00000 271 -0.6989 2.00000 272 -0.6930 2.00000 273 -0.6343 2.00000 274 -0.6296 2.00000 275 -0.5756 2.00000 276 -0.5337 2.00000 277 -0.5055 2.00000 278 -0.5007 2.00000 279 -0.4721 2.00000 280 -0.4675 2.00000 281 5.1670 0.00000 282 5.2225 0.00000 283 5.6267 0.00000 284 5.7610 0.00000 285 6.2971 0.00000 286 6.3371 0.00000 287 6.4070 0.00000 288 6.4607 0.00000 289 6.8104 0.00000 290 6.8833 0.00000 291 6.9660 0.00000 292 7.0856 0.00000 293 7.1883 0.00000 294 7.2846 0.00000 295 7.3167 0.00000 296 7.3810 0.00000 297 7.4084 0.00000 298 7.4578 0.00000 299 7.5054 0.00000 300 7.6051 0.00000 301 7.6100 0.00000 302 7.6134 0.00000 303 7.6922 0.00000 304 7.8086 0.00000 305 7.8143 0.00000 306 7.8550 0.00000 307 7.8962 0.00000 308 7.9516 0.00000 309 7.9726 0.00000 310 7.9982 0.00000 311 8.0465 0.00000 312 8.0949 0.00000 313 8.0978 0.00000 314 8.1271 0.00000 315 8.1443 0.00000 316 8.1791 0.00000 317 8.2065 0.00000 318 8.2344 0.00000 319 8.2628 0.00000 320 8.2832 0.00000 321 8.3446 0.00000 322 8.3517 0.00000 323 8.3845 0.00000 324 8.5056 0.00000 325 8.5065 0.00000 326 8.5177 0.00000 327 8.5494 0.00000 328 8.5928 0.00000 329 8.6728 0.00000 330 8.6972 0.00000 331 8.7001 0.00000 332 8.7374 0.00000 333 8.7464 0.00000 334 8.8146 0.00000 335 8.8230 0.00000 336 8.8705 0.00000 337 8.8734 0.00000 338 8.9000 0.00000 339 8.9273 0.00000 340 8.9534 0.00000 341 9.0099 0.00000 342 9.0475 0.00000 343 9.0859 0.00000 344 9.0992 0.00000 345 9.1253 0.00000 346 9.1539 0.00000 347 9.2007 0.00000 348 9.2179 0.00000 349 9.2636 0.00000 350 9.2921 0.00000 351 9.3194 0.00000 352 9.3575 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9198 2.00000 2 -27.9198 2.00000 3 -27.6538 2.00000 4 -27.6538 2.00000 5 -27.5683 2.00000 6 -27.5682 2.00000 7 -27.5613 2.00000 8 -27.5613 2.00000 9 -23.3134 2.00000 10 -23.3071 2.00000 11 -23.2482 2.00000 12 -23.2412 2.00000 13 -23.1538 2.00000 14 -23.1438 2.00000 15 -23.0906 2.00000 16 -23.0869 2.00000 17 -20.6680 2.00000 18 -20.6656 2.00000 19 -20.2563 2.00000 20 -20.2544 2.00000 21 -19.8256 2.00000 22 -19.8222 2.00000 23 -19.7287 2.00000 24 -19.7276 2.00000 25 -19.7177 2.00000 26 -19.7092 2.00000 27 -19.6950 2.00000 28 -19.6881 2.00000 29 -19.6845 2.00000 30 -19.6198 2.00000 31 -19.6187 2.00000 32 -19.6117 2.00000 33 -19.5980 2.00000 34 -19.5614 2.00000 35 -19.4908 2.00000 36 -19.4041 2.00000 37 -19.3545 2.00000 38 -19.2919 2.00000 39 -19.1361 2.00000 40 -19.1354 2.00000 41 -19.1195 2.00000 42 -19.1127 2.00000 43 -19.0697 2.00000 44 -19.0668 2.00000 45 -19.0375 2.00000 46 -19.0339 2.00000 47 -19.0129 2.00000 48 -18.9976 2.00000 49 -18.9937 2.00000 50 -18.9646 2.00000 51 -18.9607 2.00000 52 -18.9394 2.00000 53 -18.9265 2.00000 54 -18.9133 2.00000 55 -18.8637 2.00000 56 -18.8567 2.00000 57 -18.8226 2.00000 58 -18.8201 2.00000 59 -18.7811 2.00000 60 -18.7794 2.00000 61 -18.7342 2.00000 62 -18.7302 2.00000 63 -13.4215 2.00000 64 -13.4200 2.00000 65 -13.0084 2.00000 66 -13.0071 2.00000 67 -12.9811 2.00000 68 -12.9793 2.00000 69 -12.8522 2.00000 70 -12.8495 2.00000 71 -11.4517 2.00000 72 -11.4514 2.00000 73 -11.4256 2.00000 74 -11.4217 2.00000 75 -11.3992 2.00000 76 -11.3990 2.00000 77 -11.1905 2.00000 78 -11.1862 2.00000 79 -11.1782 2.00000 80 -11.1740 2.00000 81 -11.1717 2.00000 82 -11.1586 2.00000 83 -11.1561 2.00000 84 -11.1482 2.00000 85 -11.1158 2.00000 86 -11.1156 2.00000 87 -11.0838 2.00000 88 -11.0801 2.00000 89 -11.0781 2.00000 90 -11.0731 2.00000 91 -11.0716 2.00000 92 -11.0662 2.00000 93 -11.0516 2.00000 94 -11.0498 2.00000 95 -9.3461 2.00000 96 -9.1338 2.00000 97 -9.1263 2.00000 98 -9.0901 2.00000 99 -8.9817 2.00000 100 -8.9188 2.00000 101 -8.8828 2.00000 102 -8.7276 2.00000 103 -8.5577 2.00000 104 -8.5450 2.00000 105 -8.2176 2.00000 106 -8.2148 2.00000 107 -7.8303 2.00000 108 -7.8208 2.00000 109 -7.7435 2.00000 110 -7.7117 2.00000 111 -7.6209 2.00000 112 -7.5914 2.00000 113 -7.5699 2.00000 114 -7.5319 2.00000 115 -7.5261 2.00000 116 -7.4803 2.00000 117 -7.4690 2.00000 118 -7.4304 2.00000 119 -7.4238 2.00000 120 -7.4135 2.00000 121 -7.3911 2.00000 122 -7.3875 2.00000 123 -7.3128 2.00000 124 -7.2175 2.00000 125 -6.9760 2.00000 126 -6.9741 2.00000 127 -6.8083 2.00000 128 -6.7606 2.00000 129 -6.6978 2.00000 130 -6.6948 2.00000 131 -6.5934 2.00000 132 -6.5455 2.00000 133 -6.5254 2.00000 134 -6.4809 2.00000 135 -6.4609 2.00000 136 -6.3829 2.00000 137 -6.3015 2.00000 138 -6.2904 2.00000 139 -6.2899 2.00000 140 -6.2552 2.00000 141 -6.2045 2.00000 142 -6.1864 2.00000 143 -6.1209 2.00000 144 -6.1165 2.00000 145 -5.9810 2.00000 146 -5.8986 2.00000 147 -5.7357 2.00000 148 -5.7306 2.00000 149 -5.6184 2.00000 150 -5.5612 2.00000 151 -5.4230 2.00000 152 -5.3207 2.00000 153 -5.3137 2.00000 154 -5.2233 2.00000 155 -4.9704 2.00000 156 -4.9294 2.00000 157 -4.7940 2.00000 158 -4.7162 2.00000 159 -4.6935 2.00000 160 -4.4846 2.00000 161 -4.4793 2.00000 162 -4.4609 2.00000 163 -4.4579 2.00000 164 -4.3407 2.00000 165 -4.2444 2.00000 166 -4.1760 2.00000 167 -4.1382 2.00000 168 -3.9751 2.00000 169 -3.8786 2.00000 170 -3.8349 2.00000 171 -3.6387 2.00000 172 -3.6315 2.00000 173 -3.5070 2.00000 174 -3.4415 2.00000 175 -3.4368 2.00000 176 -3.4301 2.00000 177 -3.4215 2.00000 178 -3.3825 2.00000 179 -3.3742 2.00000 180 -3.3395 2.00000 181 -3.1691 2.00000 182 -3.1453 2.00000 183 -3.1445 2.00000 184 -3.1387 2.00000 185 -3.1176 2.00000 186 -3.1132 2.00000 187 -3.0686 2.00000 188 -3.0532 2.00000 189 -3.0505 2.00000 190 -3.0408 2.00000 191 -3.0156 2.00000 192 -3.0039 2.00000 193 -3.0011 2.00000 194 -2.9676 2.00000 195 -2.9142 2.00000 196 -2.8486 2.00000 197 -2.8212 2.00000 198 -2.7656 2.00000 199 -2.7452 2.00000 200 -2.7389 2.00000 201 -2.6518 2.00000 202 -2.6424 2.00000 203 -2.6365 2.00000 204 -2.6319 2.00000 205 -2.6185 2.00000 206 -2.5559 2.00000 207 -2.5486 2.00000 208 -2.5234 2.00000 209 -2.4282 2.00000 210 -2.4006 2.00000 211 -2.3956 2.00000 212 -2.3197 2.00000 213 -2.3081 2.00000 214 -2.2727 2.00000 215 -2.2541 2.00000 216 -2.2037 2.00000 217 -2.1590 2.00000 218 -2.1542 2.00000 219 -2.1123 2.00000 220 -2.0535 2.00000 221 -2.0154 2.00000 222 -1.9943 2.00000 223 -1.8764 2.00000 224 -1.8330 2.00000 225 -1.8172 2.00000 226 -1.7987 2.00000 227 -1.7793 2.00000 228 -1.7473 2.00000 229 -1.6837 2.00000 230 -1.6373 2.00000 231 -1.5981 2.00000 232 -1.5894 2.00000 233 -1.5733 2.00000 234 -1.5562 2.00000 235 -1.5140 2.00000 236 -1.4992 2.00000 237 -1.4940 2.00000 238 -1.4749 2.00000 239 -1.3700 2.00000 240 -1.3563 2.00000 241 -1.3472 2.00000 242 -1.3289 2.00000 243 -1.2688 2.00000 244 -1.2320 2.00000 245 -1.1587 2.00000 246 -1.1377 2.00000 247 -1.0752 2.00000 248 -1.0720 2.00000 249 -1.0452 2.00000 250 -1.0450 2.00000 251 -1.0312 2.00000 252 -1.0277 2.00000 253 -1.0218 2.00000 254 -0.9568 2.00000 255 -0.9389 2.00000 256 -0.9299 2.00000 257 -0.9016 2.00000 258 -0.8821 2.00000 259 -0.8773 2.00000 260 -0.8726 2.00000 261 -0.8384 2.00000 262 -0.8056 2.00000 263 -0.7904 2.00000 264 -0.7902 2.00000 265 -0.7797 2.00000 266 -0.7651 2.00000 267 -0.7638 2.00000 268 -0.7557 2.00000 269 -0.7113 2.00000 270 -0.7033 2.00000 271 -0.6934 2.00000 272 -0.6794 2.00000 273 -0.6384 2.00000 274 -0.6257 2.00000 275 -0.5865 2.00000 276 -0.5443 2.00000 277 -0.5235 2.00000 278 -0.4936 2.00000 279 -0.4717 2.00000 280 -0.4462 2.00000 281 5.2304 0.00000 282 5.2587 0.00000 283 5.7594 0.00000 284 5.8398 0.00000 285 5.8554 0.00000 286 6.1045 0.00000 287 6.5379 0.00000 288 6.6163 0.00000 289 6.7151 0.00000 290 6.8040 0.00000 291 7.0588 0.00000 292 7.1408 0.00000 293 7.2393 0.00000 294 7.2844 0.00000 295 7.3227 0.00000 296 7.3306 0.00000 297 7.4635 0.00000 298 7.4649 0.00000 299 7.5223 0.00000 300 7.5403 0.00000 301 7.6669 0.00000 302 7.7352 0.00000 303 7.7773 0.00000 304 7.7998 0.00000 305 7.8383 0.00000 306 7.8805 0.00000 307 7.9485 0.00000 308 7.9589 0.00000 309 7.9684 0.00000 310 7.9898 0.00000 311 8.0653 0.00000 312 8.0764 0.00000 313 8.1161 0.00000 314 8.1169 0.00000 315 8.1201 0.00000 316 8.1639 0.00000 317 8.1911 0.00000 318 8.2345 0.00000 319 8.2408 0.00000 320 8.2805 0.00000 321 8.2852 0.00000 322 8.3597 0.00000 323 8.3603 0.00000 324 8.3637 0.00000 325 8.4518 0.00000 326 8.6101 0.00000 327 8.6162 0.00000 328 8.6352 0.00000 329 8.6570 0.00000 330 8.6880 0.00000 331 8.7041 0.00000 332 8.7607 0.00000 333 8.7674 0.00000 334 8.7695 0.00000 335 8.7734 0.00000 336 8.8152 0.00000 337 8.8186 0.00000 338 8.8571 0.00000 339 8.8781 0.00000 340 8.9515 0.00000 341 9.0364 0.00000 342 9.0910 0.00000 343 9.1026 0.00000 344 9.1460 0.00000 345 9.1852 0.00000 346 9.2118 0.00000 347 9.2262 0.00000 348 9.2422 0.00000 349 9.2447 0.00000 350 9.2637 0.00000 351 9.3301 0.00000 352 9.3413 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.727 0.167 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.167 -2.171 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.708 0.000 -0.000 -16.463 0.000 -0.000 -0.000 -0.001 0.000 -16.711 0.002 0.000 -16.466 0.002 -0.002 -0.003 -0.000 0.002 -16.709 -0.000 0.002 -16.464 0.000 0.000 -16.463 0.000 -0.000 -16.214 0.000 -0.000 -0.000 -0.001 0.000 -16.466 0.002 0.000 -16.217 0.002 -0.002 -0.003 -0.000 0.002 -16.464 -0.000 0.002 -16.215 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.001 -0.000 0.000 0.000 -0.003 0.000 -0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.008 -0.051 0.000 0.009 0.051 0.000 0.000 0.001 -0.001 0.000 -0.006 0.228 0.000 0.064 0.096 0.000 -0.057 -0.066 0.000 0.000 0.001 0.000 0.000 0.000 0.000 3.398 0.000 0.000 -1.372 0.000 0.000 0.046 0.010 0.000 0.000 0.000 -0.008 0.064 0.000 3.302 0.037 0.000 -1.311 -0.020 0.000 0.000 0.031 -0.009 -0.012 -0.051 0.096 0.000 0.037 3.364 0.000 -0.020 -1.352 0.000 0.000 -0.033 -0.020 0.009 0.000 0.000 -1.372 0.000 0.000 1.357 0.000 0.000 -0.035 -0.009 0.000 0.000 0.000 0.009 -0.057 0.000 -1.311 -0.020 0.000 1.330 0.004 0.000 0.000 -0.026 0.013 0.011 0.051 -0.066 0.000 -0.020 -1.352 0.000 0.004 1.350 0.000 0.000 0.026 0.018 -0.004 0.000 0.000 0.046 0.000 0.000 -0.035 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.031 -0.033 0.000 -0.026 0.026 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.009 -0.020 0.000 0.013 0.018 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.012 0.009 0.000 0.011 -0.004 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2983771 Edisp (eV): -12.32615 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1155.48840 1155.48840 1155.48840 Ewald -5144.71460 -7910.49957 -7968.92932 0.00000 -0.00000 282.82213 Hartree 5841.18956 3986.51548 4214.71077 -0.00002 0.00002 238.06126 E(xc) -2508.52905 -2514.06123 -2514.62018 0.00015 0.00001 0.59279 Local -8895.41998 -4496.30019 -4694.89673 0.00178 -0.00001 -529.55030 n-local -686.99737 -692.79255 -697.82123 -0.01186 -0.00093 -0.13618 augment 152.59550 166.25996 166.80137 -0.00048 -0.00006 1.36034 Kinetic 10100.02640 10322.23276 10355.29555 0.06205 0.00625 6.74850 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.94764 -13.09173 -14.05033 -0.00000 0.00000 0.03761 ------------------------------------------------------------------------------------- Total 0.69120 3.75131 1.97830 0.00000 0.00000 -0.06384 in kB 0.74107 4.02193 2.12101 0.00000 0.00000 -0.06844 external pressure = 2.29 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1494.37 direct lattice vectors reciprocal lattice vectors 19.403873183 0.000000000 0.067067596 0.051521561 -0.060765031 0.004207299 9.701936592 8.228416787 0.033533798 0.000000000 0.121530062 0.000000000 -0.764093843 0.000000000 9.356906426 -0.000369292 0.000000000 0.106842773 length of vectors 19.403989089 12.721459860 9.388052900 0.079778202 0.121530062 0.106843411 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.142E+03 0.206E-05 0.519E+02 0.141E+03 0.898E-11 -.522E+02 0.125E+01 0.000E+00 0.266E+00 0.728E-03 -.506E-06 0.160E-02 0.142E+03 -.206E-05 -.519E+02 -.141E+03 -.786E-11 0.522E+02 -.125E+01 0.000E+00 -.266E+00 -.728E-03 0.506E-06 -.160E-02 -.145E+03 -.626E-05 0.630E+02 0.144E+03 -.162E-10 -.631E+02 0.106E+01 -.106E-21 -.318E-01 0.345E-02 0.631E-06 -.312E-02 0.145E+03 0.626E-05 -.630E+02 -.144E+03 0.179E-10 0.631E+02 -.106E+01 0.212E-21 0.318E-01 -.345E-02 -.631E-06 0.312E-02 -.343E+02 -.836E+02 -.672E+02 0.338E+02 0.828E+02 0.675E+02 0.497E+00 0.785E+00 -.193E+00 -.107E-02 0.291E-02 -.290E-02 0.343E+02 -.836E+02 0.672E+02 -.338E+02 0.828E+02 -.675E+02 -.497E+00 0.785E+00 0.193E+00 0.108E-02 0.291E-02 0.290E-02 0.343E+02 0.836E+02 0.672E+02 -.338E+02 -.828E+02 -.675E+02 -.497E+00 -.785E+00 0.193E+00 0.107E-02 -.291E-02 0.290E-02 -.343E+02 0.836E+02 -.672E+02 0.338E+02 -.828E+02 0.675E+02 0.497E+00 -.785E+00 -.193E+00 -.108E-02 -.291E-02 -.290E-02 -.210E-13 -.275E-15 -.285E-11 0.214E-12 -.101E-12 -.308E-12 0.517E-25 0.000E+00 0.000E+00 -.216E-12 0.201E-12 0.266E-12 -.424E-13 0.706E-13 0.244E-13 0.272E-12 0.642E-13 -.756E-13 -.207E-24 0.000E+00 -.827E-24 -.279E-12 -.154E-12 -.331E-12 -.580E-13 -.995E-14 -.316E-13 -.154E-12 -.404E-12 -.408E-12 0.355E-25 0.000E+00 0.000E+00 0.511E-12 0.134E-12 0.328E-12 -.786E-12 -.208E-12 0.215E-11 -.204E-13 0.393E-12 0.538E-12 0.000E+00 0.000E+00 0.000E+00 0.340E-12 -.180E-12 0.521E-13 0.912E+00 0.368E+01 -.129E+01 -.105E+01 -.319E+01 0.945E+00 0.756E-01 -.742E+00 0.442E+00 -.347E-04 0.506E-03 0.949E-03 -.912E+00 0.368E+01 0.129E+01 0.105E+01 -.319E+01 -.945E+00 -.756E-01 -.742E+00 -.442E+00 0.349E-04 0.506E-03 -.949E-03 -.912E+00 -.368E+01 0.129E+01 0.105E+01 0.319E+01 -.945E+00 -.756E-01 0.742E+00 -.442E+00 0.347E-04 -.506E-03 -.949E-03 0.912E+00 -.368E+01 -.129E+01 -.105E+01 0.319E+01 0.945E+00 0.756E-01 0.742E+00 0.442E+00 -.349E-04 -.506E-03 0.949E-03 -.506E+02 -.375E+01 -.133E+01 0.494E+02 0.226E+01 0.658E+00 0.133E+01 0.173E+01 0.800E+00 0.677E-03 0.204E-02 -.663E-04 0.506E+02 -.375E+01 0.133E+01 -.494E+02 0.226E+01 -.658E+00 -.133E+01 0.173E+01 -.800E+00 -.677E-03 0.204E-02 0.664E-04 0.506E+02 0.375E+01 0.133E+01 -.494E+02 -.226E+01 -.658E+00 -.133E+01 -.173E+01 -.800E+00 -.677E-03 -.204E-02 0.663E-04 -.506E+02 0.375E+01 -.133E+01 0.494E+02 -.226E+01 0.658E+00 0.133E+01 -.173E+01 0.800E+00 0.677E-03 -.204E-02 -.664E-04 0.545E+02 0.496E+01 0.623E+01 -.567E+02 -.397E+01 -.512E+01 0.198E+01 -.688E+00 -.124E+01 -.116E-02 0.344E-03 -.619E-03 -.545E+02 0.496E+01 -.623E+01 0.567E+02 -.397E+01 0.512E+01 -.198E+01 -.688E+00 0.124E+01 0.116E-02 0.344E-03 0.619E-03 -.545E+02 -.496E+01 -.623E+01 0.567E+02 0.397E+01 0.512E+01 -.198E+01 0.688E+00 0.124E+01 0.116E-02 -.344E-03 0.619E-03 0.545E+02 -.496E+01 0.623E+01 -.567E+02 0.397E+01 -.512E+01 0.198E+01 0.688E+00 -.124E+01 -.116E-02 -.344E-03 -.619E-03 0.748E+01 -.669E-05 -.563E+02 -.778E+01 -.370E-11 0.565E+02 0.304E+00 0.000E+00 -.289E+00 0.743E-03 0.428E-06 0.398E-02 -.748E+01 0.669E-05 0.563E+02 0.778E+01 0.507E-11 -.565E+02 -.304E+00 0.000E+00 0.289E+00 -.743E-03 -.428E-06 -.398E-02 0.418E+01 -.192E-06 0.755E+02 -.424E+01 -.948E-11 -.760E+02 0.636E-01 0.000E+00 0.566E+00 -.662E-03 0.410E-06 -.348E-02 -.418E+01 0.192E-06 -.755E+02 0.424E+01 0.925E-11 0.760E+02 -.636E-01 0.000E+00 -.566E+00 0.662E-03 -.410E-06 0.348E-02 0.119E+02 -.771E+02 0.324E+02 -.120E+02 0.773E+02 -.329E+02 0.952E-01 -.149E+00 0.381E+00 -.130E-02 0.259E-02 0.143E-02 -.119E+02 -.771E+02 -.324E+02 0.120E+02 0.773E+02 0.329E+02 -.952E-01 -.149E+00 -.381E+00 0.130E-02 0.259E-02 -.143E-02 -.119E+02 0.771E+02 -.324E+02 0.120E+02 -.773E+02 0.329E+02 -.952E-01 0.149E+00 -.381E+00 0.130E-02 -.259E-02 -.143E-02 0.119E+02 0.771E+02 0.324E+02 -.120E+02 -.773E+02 -.329E+02 0.952E-01 0.149E+00 0.381E+00 -.130E-02 -.259E-02 0.143E-02 0.153E+02 -.190E+03 0.116E+03 -.259E+02 0.224E+03 -.138E+03 0.107E+02 -.343E+02 0.221E+02 0.368E-03 0.142E-02 -.125E-02 -.153E+02 -.190E+03 -.116E+03 0.259E+02 0.224E+03 0.138E+03 -.107E+02 -.343E+02 -.221E+02 -.367E-03 0.142E-02 0.125E-02 -.153E+02 0.190E+03 -.116E+03 0.259E+02 -.224E+03 0.138E+03 -.107E+02 0.343E+02 -.221E+02 -.368E-03 -.142E-02 0.125E-02 0.153E+02 0.190E+03 0.116E+03 -.259E+02 -.224E+03 -.138E+03 0.107E+02 0.343E+02 0.221E+02 0.367E-03 -.142E-02 -.125E-02 0.105E+02 0.196E+03 0.123E+03 -.201E+02 -.231E+03 -.149E+03 0.960E+01 0.343E+02 0.256E+02 0.219E-03 0.944E-03 0.188E-02 -.105E+02 0.196E+03 -.123E+03 0.201E+02 -.231E+03 0.149E+03 -.960E+01 0.343E+02 -.256E+02 -.218E-03 0.943E-03 -.188E-02 -.105E+02 -.196E+03 -.123E+03 0.201E+02 0.231E+03 0.149E+03 -.960E+01 -.343E+02 -.256E+02 -.219E-03 -.944E-03 -.188E-02 0.105E+02 -.196E+03 0.123E+03 -.201E+02 0.231E+03 -.149E+03 0.960E+01 -.343E+02 0.256E+02 0.218E-03 -.943E-03 0.188E-02 0.295E+02 0.248E+02 -.216E+03 -.414E+02 -.295E+02 0.255E+03 0.120E+02 0.473E+01 -.393E+02 -.394E-04 0.223E-02 -.149E-02 -.295E+02 0.248E+02 0.216E+03 0.414E+02 -.295E+02 -.255E+03 -.120E+02 0.473E+01 0.393E+02 0.399E-04 0.223E-02 0.149E-02 -.295E+02 -.248E+02 0.216E+03 0.414E+02 0.295E+02 -.255E+03 -.120E+02 -.473E+01 0.393E+02 0.394E-04 -.223E-02 0.149E-02 0.295E+02 -.248E+02 -.216E+03 -.414E+02 0.295E+02 0.255E+03 0.120E+02 -.473E+01 -.393E+02 -.399E-04 -.223E-02 -.149E-02 -.645E+01 -.207E+03 0.882E+02 -.142E+01 0.242E+03 -.104E+03 0.803E+01 -.358E+02 0.157E+02 -.271E-03 0.241E-02 -.224E-03 0.645E+01 -.207E+03 -.882E+02 0.142E+01 0.242E+03 0.104E+03 -.803E+01 -.358E+02 -.157E+02 0.271E-03 0.241E-02 0.224E-03 0.645E+01 0.207E+03 -.882E+02 0.142E+01 -.242E+03 0.104E+03 -.803E+01 0.358E+02 -.157E+02 0.271E-03 -.241E-02 0.224E-03 -.645E+01 0.207E+03 0.882E+02 -.142E+01 -.242E+03 -.104E+03 0.803E+01 0.358E+02 0.157E+02 -.271E-03 -.241E-02 -.224E-03 0.114E+02 0.202E+03 0.102E+03 -.212E+02 -.237E+03 -.119E+03 0.973E+01 0.345E+02 0.167E+02 0.102E-02 -.131E-03 -.141E-02 -.114E+02 0.202E+03 -.102E+03 0.212E+02 -.237E+03 0.119E+03 -.973E+01 0.345E+02 -.167E+02 -.102E-02 -.131E-03 0.141E-02 -.114E+02 -.202E+03 -.102E+03 0.212E+02 0.237E+03 0.119E+03 -.973E+01 -.345E+02 -.167E+02 -.102E-02 0.131E-03 0.141E-02 0.114E+02 -.202E+03 0.102E+03 -.212E+02 0.237E+03 -.119E+03 0.973E+01 -.345E+02 0.167E+02 0.102E-02 0.131E-03 -.141E-02 0.209E+02 -.162E+02 -.210E+03 -.327E+02 0.205E+02 0.247E+03 0.118E+02 -.428E+01 -.369E+02 0.379E-03 0.129E-03 0.370E-02 -.209E+02 -.162E+02 0.210E+03 0.327E+02 0.205E+02 -.247E+03 -.118E+02 -.428E+01 0.369E+02 -.379E-03 0.129E-03 -.370E-02 -.209E+02 0.162E+02 0.210E+03 0.327E+02 -.205E+02 -.247E+03 -.118E+02 0.428E+01 0.369E+02 -.379E-03 -.129E-03 -.370E-02 0.209E+02 0.162E+02 -.210E+03 -.327E+02 -.205E+02 0.247E+03 0.118E+02 0.428E+01 -.369E+02 0.379E-03 -.129E-03 0.370E-02 -.241E+03 -.483E+02 -.101E+02 0.281E+03 0.546E+02 0.141E+02 -.399E+02 -.625E+01 -.401E+01 0.107E-02 0.130E-02 -.429E-03 0.241E+03 -.483E+02 0.101E+02 -.281E+03 0.546E+02 -.141E+02 0.399E+02 -.625E+01 0.401E+01 -.107E-02 0.130E-02 0.429E-03 0.241E+03 0.483E+02 0.101E+02 -.281E+03 -.546E+02 -.141E+02 0.399E+02 0.625E+01 0.401E+01 -.107E-02 -.130E-02 0.429E-03 -.241E+03 0.483E+02 -.101E+02 0.281E+03 -.546E+02 0.141E+02 -.399E+02 0.625E+01 -.401E+01 0.107E-02 -.130E-02 -.429E-03 -.275E+03 0.183E+02 0.265E+01 0.322E+03 -.191E+02 -.166E+01 -.467E+02 0.777E+00 -.988E+00 0.180E-02 -.580E-03 0.325E-03 0.275E+03 0.183E+02 -.265E+01 -.322E+03 -.191E+02 0.166E+01 0.467E+02 0.777E+00 0.988E+00 -.180E-02 -.580E-03 -.325E-03 0.275E+03 -.183E+02 -.265E+01 -.322E+03 0.191E+02 0.166E+01 0.467E+02 -.777E+00 0.988E+00 -.180E-02 0.580E-03 -.325E-03 -.275E+03 -.183E+02 0.265E+01 0.322E+03 0.191E+02 -.166E+01 -.467E+02 -.777E+00 -.988E+00 0.180E-02 0.580E-03 0.325E-03 -.772E+01 -.233E-05 -.103E+03 -.682E+01 0.313E-11 0.682E+02 0.143E+02 0.271E-19 0.345E+02 0.243E-03 -.831E-08 0.657E-02 0.772E+01 0.233E-05 0.103E+03 0.682E+01 -.302E-11 -.682E+02 -.143E+02 -.271E-19 -.345E+02 -.243E-03 0.831E-08 -.657E-02 0.144E+02 -.508E-05 -.909E+02 -.152E+02 0.366E-11 0.572E+02 0.126E+01 0.000E+00 0.340E+02 -.368E-04 -.899E-07 0.848E-03 -.144E+02 0.508E-05 0.909E+02 0.152E+02 -.423E-11 -.572E+02 -.126E+01 0.000E+00 -.340E+02 0.368E-04 0.899E-07 -.848E-03 0.290E+02 0.556E+02 -.375E+00 -.337E+02 -.213E+02 -.739E+01 0.484E+01 -.341E+02 0.794E+01 -.399E-04 -.163E-02 -.247E-02 -.290E+02 0.556E+02 0.375E+00 0.337E+02 -.213E+02 0.739E+01 -.484E+01 -.341E+02 -.794E+01 0.399E-04 -.163E-02 0.247E-02 -.290E+02 -.556E+02 0.375E+00 0.337E+02 0.213E+02 0.739E+01 -.484E+01 0.341E+02 -.794E+01 0.399E-04 0.163E-02 0.247E-02 0.290E+02 -.556E+02 -.375E+00 -.337E+02 0.213E+02 -.739E+01 0.484E+01 0.341E+02 0.794E+01 -.399E-04 0.163E-02 -.247E-02 -.803E+01 -.921E+02 0.124E+03 -.115E+02 0.712E+02 -.152E+03 0.195E+02 0.212E+02 0.279E+02 -.990E-03 0.533E-02 0.433E-03 0.803E+01 -.921E+02 -.124E+03 0.115E+02 0.712E+02 0.152E+03 -.195E+02 0.212E+02 -.279E+02 0.990E-03 0.533E-02 -.433E-03 0.803E+01 0.921E+02 -.124E+03 0.115E+02 -.712E+02 0.152E+03 -.195E+02 -.212E+02 -.279E+02 0.990E-03 -.533E-02 -.433E-03 -.803E+01 0.921E+02 0.124E+03 -.115E+02 -.712E+02 -.152E+03 0.195E+02 -.212E+02 0.279E+02 -.990E-03 -.533E-02 0.433E-03 -.268E+02 0.709E+02 0.122E+03 0.182E+02 -.391E+02 -.145E+03 0.831E+01 -.320E+02 0.238E+02 -.243E-03 -.225E-02 -.415E-02 0.268E+02 0.709E+02 -.122E+03 -.182E+02 -.391E+02 0.145E+03 -.831E+01 -.320E+02 -.238E+02 0.243E-03 -.225E-02 0.415E-02 0.268E+02 -.709E+02 -.122E+03 -.182E+02 0.391E+02 0.145E+03 -.831E+01 0.320E+02 -.238E+02 0.243E-03 0.225E-02 0.415E-02 -.268E+02 -.709E+02 0.122E+03 0.182E+02 0.391E+02 -.145E+03 0.831E+01 0.320E+02 0.238E+02 -.243E-03 0.225E-02 -.415E-02 -.182E+02 0.394E+02 -.363E+02 0.387E+02 -.173E+02 0.504E+02 -.204E+02 -.222E+02 -.141E+02 0.258E-03 -.747E-03 0.333E-02 0.182E+02 0.394E+02 0.363E+02 -.387E+02 -.173E+02 -.504E+02 0.204E+02 -.222E+02 0.141E+02 -.258E-03 -.747E-03 -.333E-02 0.182E+02 -.394E+02 0.363E+02 -.387E+02 0.173E+02 -.504E+02 0.204E+02 0.222E+02 0.141E+02 -.258E-03 0.747E-03 -.333E-02 -.182E+02 -.394E+02 -.363E+02 0.387E+02 0.173E+02 0.504E+02 -.204E+02 0.222E+02 -.141E+02 0.258E-03 0.747E-03 0.333E-02 0.125E+02 0.105E-04 -.536E+02 -.399E+02 0.358E-11 0.334E+02 0.276E+02 0.000E+00 0.203E+02 -.236E-02 -.306E-06 -.710E-03 -.125E+02 -.105E-04 0.536E+02 0.399E+02 -.306E-11 -.334E+02 -.276E+02 0.000E+00 -.203E+02 0.236E-02 0.306E-06 0.710E-03 -.742E+02 -.167E-05 -.345E+02 0.821E+02 -.569E-13 0.358E+02 -.780E+01 0.424E-21 -.123E+01 0.117E-03 0.246E-07 0.102E-02 0.742E+02 0.167E-05 0.345E+02 -.821E+02 -.257E-13 -.358E+02 0.780E+01 -.424E-21 0.123E+01 -.117E-03 -.246E-07 -.102E-02 0.311E+02 0.242E-06 -.894E+02 -.348E+02 0.323E-12 0.966E+02 0.387E+01 0.339E-20 -.729E+01 -.749E-04 -.143E-07 0.105E-02 -.311E+02 -.242E-06 0.894E+02 0.348E+02 -.315E-12 -.966E+02 -.387E+01 -.339E-20 0.729E+01 0.749E-04 0.143E-07 -.105E-02 -.435E+02 -.893E-06 -.345E+02 0.486E+02 0.494E-12 0.366E+02 -.558E+01 0.000E+00 -.220E+01 -.208E-03 -.313E-07 0.114E-03 0.435E+02 0.893E-06 0.345E+02 -.486E+02 -.574E-12 -.366E+02 0.558E+01 0.000E+00 0.220E+01 0.208E-03 0.313E-07 -.114E-03 0.543E+02 -.191E-05 -.824E+02 -.595E+02 0.403E-12 0.886E+02 0.531E+01 0.000E+00 -.632E+01 0.183E-03 -.457E-08 0.115E-03 -.543E+02 0.191E-05 0.824E+02 0.595E+02 -.519E-12 -.886E+02 -.531E+01 0.000E+00 0.632E+01 -.183E-03 0.457E-08 -.115E-03 -.384E+02 0.300E+02 -.454E+02 0.430E+02 -.321E+02 0.501E+02 -.468E+01 0.215E+01 -.477E+01 0.209E-04 -.289E-03 -.516E-03 0.384E+02 0.300E+02 0.454E+02 -.430E+02 -.321E+02 -.501E+02 0.468E+01 0.215E+01 0.477E+01 -.209E-04 -.289E-03 0.516E-03 0.384E+02 -.300E+02 0.454E+02 -.430E+02 0.321E+02 -.501E+02 0.468E+01 -.215E+01 0.477E+01 -.209E-04 0.289E-03 0.516E-03 -.384E+02 -.300E+02 -.454E+02 0.430E+02 0.321E+02 0.501E+02 -.468E+01 -.215E+01 -.477E+01 0.209E-04 0.289E-03 -.516E-03 0.435E+02 0.682E+02 0.215E+02 -.482E+02 -.746E+02 -.236E+02 0.451E+01 0.632E+01 0.209E+01 -.143E-04 -.358E-03 -.380E-03 -.435E+02 0.682E+02 -.215E+02 0.482E+02 -.746E+02 0.236E+02 -.451E+01 0.632E+01 -.209E+01 0.144E-04 -.358E-03 0.380E-03 -.435E+02 -.682E+02 -.215E+02 0.482E+02 0.746E+02 0.236E+02 -.451E+01 -.632E+01 -.209E+01 0.143E-04 0.358E-03 0.380E-03 0.435E+02 -.682E+02 0.215E+02 -.482E+02 0.746E+02 -.236E+02 0.451E+01 -.632E+01 0.209E+01 -.144E-04 0.358E-03 -.380E-03 -.703E+02 -.285E+02 0.190E+02 0.777E+02 0.296E+02 -.197E+02 -.743E+01 -.106E+01 0.714E+00 -.210E-03 0.740E-03 0.321E-04 0.703E+02 -.285E+02 -.190E+02 -.777E+02 0.296E+02 0.197E+02 0.743E+01 -.106E+01 -.714E+00 0.210E-03 0.740E-03 -.321E-04 0.703E+02 0.285E+02 -.190E+02 -.777E+02 -.296E+02 0.197E+02 0.743E+01 0.106E+01 -.714E+00 0.210E-03 -.740E-03 -.321E-04 -.703E+02 0.285E+02 0.190E+02 0.777E+02 -.296E+02 -.197E+02 -.743E+01 0.106E+01 0.714E+00 -.210E-03 -.740E-03 0.321E-04 0.185E+02 -.527E+02 -.227E+02 -.215E+02 0.578E+02 0.283E+02 0.307E+01 -.503E+01 -.556E+01 -.924E-04 0.639E-03 -.852E-04 -.185E+02 -.527E+02 0.227E+02 0.215E+02 0.578E+02 -.283E+02 -.307E+01 -.503E+01 0.556E+01 0.925E-04 0.639E-03 0.852E-04 -.185E+02 0.527E+02 0.227E+02 0.215E+02 -.578E+02 -.283E+02 -.307E+01 0.503E+01 0.556E+01 0.924E-04 -.639E-03 0.852E-04 0.185E+02 0.527E+02 -.227E+02 -.215E+02 -.578E+02 0.283E+02 0.307E+01 0.503E+01 -.556E+01 -.925E-04 -.639E-03 -.852E-04 -.672E+02 0.489E+02 0.203E+02 0.741E+02 -.531E+02 -.209E+02 -.687E+01 0.418E+01 0.606E+00 0.138E-03 -.448E-03 -.771E-03 0.672E+02 0.489E+02 -.203E+02 -.741E+02 -.531E+02 0.209E+02 0.687E+01 0.418E+01 -.606E+00 -.138E-03 -.448E-03 0.771E-03 0.672E+02 -.489E+02 -.203E+02 -.741E+02 0.531E+02 0.209E+02 0.687E+01 -.418E+01 -.606E+00 -.138E-03 0.448E-03 0.771E-03 -.672E+02 -.489E+02 0.203E+02 0.741E+02 0.531E+02 -.209E+02 -.687E+01 -.418E+01 0.606E+00 0.138E-03 0.448E-03 -.771E-03 0.387E+02 0.472E+02 -.143E+02 -.436E+02 -.514E+02 0.189E+02 0.505E+01 0.418E+01 -.461E+01 0.847E-04 -.234E-03 -.106E-02 -.387E+02 0.472E+02 0.143E+02 0.436E+02 -.514E+02 -.189E+02 -.505E+01 0.418E+01 0.461E+01 -.846E-04 -.235E-03 0.106E-02 -.387E+02 -.472E+02 0.143E+02 0.436E+02 0.514E+02 -.189E+02 -.505E+01 -.418E+01 0.461E+01 -.847E-04 0.234E-03 0.106E-02 0.387E+02 -.472E+02 -.143E+02 -.436E+02 0.514E+02 0.189E+02 0.505E+01 -.418E+01 -.461E+01 0.846E-04 0.235E-03 -.106E-02 -.399E+01 0.825E+02 -.189E+01 0.483E+01 -.903E+02 0.115E+01 -.825E+00 0.775E+01 0.774E+00 0.391E-04 -.318E-03 0.596E-03 0.399E+01 0.825E+02 0.189E+01 -.483E+01 -.903E+02 -.115E+01 0.825E+00 0.775E+01 -.774E+00 -.391E-04 -.318E-03 -.596E-03 0.399E+01 -.825E+02 0.189E+01 -.483E+01 0.903E+02 -.115E+01 0.825E+00 -.775E+01 -.774E+00 -.391E-04 0.318E-03 -.596E-03 -.399E+01 -.825E+02 -.189E+01 0.483E+01 0.903E+02 0.115E+01 -.825E+00 -.775E+01 0.774E+00 0.391E-04 0.318E-03 0.596E-03 0.436E+02 -.113E+02 0.197E+02 -.504E+02 0.131E+02 -.236E+02 0.671E+01 -.184E+01 0.383E+01 0.159E-03 -.816E-04 0.699E-03 -.436E+02 -.113E+02 -.197E+02 0.504E+02 0.131E+02 0.236E+02 -.671E+01 -.184E+01 -.383E+01 -.159E-03 -.816E-04 -.699E-03 -.436E+02 0.113E+02 -.197E+02 0.504E+02 -.131E+02 0.236E+02 -.671E+01 0.184E+01 -.383E+01 -.159E-03 0.816E-04 -.699E-03 0.436E+02 0.113E+02 0.197E+02 -.504E+02 -.131E+02 -.236E+02 0.671E+01 0.184E+01 0.383E+01 0.159E-03 0.816E-04 0.699E-03 -.598E+02 0.206E-05 0.194E+02 0.665E+02 0.794E-12 -.221E+02 -.683E+01 0.000E+00 0.278E+01 -.421E-03 -.544E-07 -.250E-03 0.598E+02 -.206E-05 -.194E+02 -.665E+02 -.648E-12 0.221E+02 0.683E+01 0.000E+00 -.278E+01 0.421E-03 0.544E-07 0.250E-03 0.565E+01 0.967E-06 -.790E+02 -.555E+01 0.691E-12 0.870E+02 -.104E+00 0.000E+00 -.805E+01 -.536E-03 -.530E-07 -.253E-03 -.565E+01 -.967E-06 0.790E+02 0.555E+01 0.129E-12 -.870E+02 0.104E+00 0.000E+00 0.805E+01 0.536E-03 0.530E-07 0.253E-03 ----------------------------------------------------------------------------------------------- -.842E-10 -.180E-09 -.517E-10 0.584E-12 0.133E-12 0.171E-12 -.168E-13 0.266E-13 -.178E-14 -.324E-11 -.275E-11 -.119E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.17097 0.00000 3.99352 0.020034 0.000000 0.019850 5.46881 0.00000 5.43046 -0.020034 0.000000 -0.019850 3.05931 0.00000 8.77656 -0.007435 0.000000 -0.040588 15.58047 0.00000 0.64741 0.007435 0.000000 0.040588 22.52533 5.05403 7.98293 -0.012258 0.000742 0.037912 15.51832 5.05403 1.50811 0.012258 0.000742 -0.037912 5.81639 3.17439 1.47458 0.012258 -0.000742 -0.037912 12.82339 3.17439 7.94940 -0.012258 -0.000742 0.037912 9.31989 0.00000 4.71199 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.46892 4.11421 4.69522 0.000000 0.000000 -0.000000 14.17086 4.11421 4.72875 0.000000 0.000000 0.000000 19.20203 4.11638 2.36880 -0.058873 -0.252864 0.091710 18.84162 4.11638 7.12224 0.058873 -0.252864 -0.091710 9.13968 4.11204 7.08871 0.058873 0.252864 -0.091710 9.50010 4.11204 2.33526 -0.058873 0.252864 0.091710 20.90261 5.48134 4.90704 0.098421 0.244507 0.110169 17.14104 5.48134 4.58400 -0.098421 0.244507 -0.110169 7.43910 2.74707 4.55047 -0.098421 -0.244507 -0.110169 11.20068 2.74707 4.87350 0.098421 -0.244507 0.110169 16.71166 2.72078 9.27414 -0.182358 0.300208 -0.135432 21.33199 2.72078 0.21690 0.182358 0.300208 0.135432 11.63006 5.50764 0.18337 0.182358 -0.300208 0.135432 7.00972 5.50764 9.24061 -0.182358 -0.300208 -0.135432 3.86328 0.00000 2.60168 -0.008213 0.000000 -0.011624 14.77650 0.00000 6.82229 0.008213 0.000000 0.011624 2.13065 0.00000 5.76608 -0.008440 0.000000 -0.009580 16.50913 0.00000 3.65789 0.008440 0.000000 0.009580 22.74889 6.44579 1.37086 -0.024543 -0.011509 0.009202 15.29476 6.44579 8.12019 0.024543 -0.011509 -0.009202 5.59283 1.78263 8.08665 0.024543 0.011509 -0.009202 13.04695 1.78263 1.33732 -0.024543 0.011509 0.009202 20.10586 3.79617 8.67353 -0.028885 0.054887 -0.066222 17.93779 3.79617 0.81751 0.028885 0.054887 0.066222 8.23586 4.43225 0.78398 0.028885 -0.054887 0.066222 10.40392 4.43225 8.64000 -0.028885 -0.054887 -0.066222 20.48586 4.45110 3.95271 0.005304 -0.121412 -0.038254 17.55779 4.45110 5.53833 -0.005304 -0.121412 0.038254 7.85586 3.77732 5.50480 -0.005304 0.121412 0.038254 10.78392 3.77732 3.91917 0.005304 0.121412 -0.038254 20.35309 5.20723 6.25884 0.008045 0.063515 -0.066491 17.69057 5.20723 3.23220 -0.008045 0.063515 0.066491 7.98863 3.02119 3.19867 -0.008045 -0.063515 0.066491 10.65115 3.02119 6.22531 0.008045 -0.063515 -0.066491 20.47004 6.83469 4.44762 0.093291 -0.090527 0.027545 17.57362 6.83469 5.04342 -0.093291 -0.090527 -0.027545 7.87168 1.39373 5.00989 -0.093291 0.090527 -0.027545 10.76810 1.39373 4.41408 0.093291 0.090527 0.027545 20.06778 1.40362 9.09648 -0.159687 -0.317048 -0.093781 17.97587 1.40362 0.39456 0.159687 -0.317048 0.093781 8.27394 6.82480 0.36103 0.159687 0.317048 0.093781 10.36584 6.82480 9.06295 -0.159687 0.317048 -0.093781 20.79531 2.98743 1.59495 -0.001280 -0.030585 0.032365 17.24835 2.98743 7.89609 0.001280 -0.030585 -0.032365 7.54641 5.24098 7.86256 0.001280 0.030585 -0.032365 11.09337 5.24098 1.56142 -0.001280 0.030585 0.032365 22.39575 5.52096 5.01788 -0.171234 0.034089 -0.044907 15.64791 5.52096 4.47316 0.171234 0.034089 0.044907 5.94597 2.70745 4.43962 0.171234 -0.034089 0.044907 12.69381 2.70745 4.98435 -0.171234 -0.034089 -0.044907 3.40081 2.69329 0.18025 -0.021768 -0.015585 0.010837 15.23897 2.69329 9.24372 0.021768 -0.015585 -0.010837 24.94091 5.53513 9.27726 0.021768 0.015585 -0.010837 13.10275 5.53513 0.21379 -0.021768 0.015585 0.010837 0.65164 0.00000 2.10938 -0.197378 0.000000 0.152888 17.98814 0.00000 7.31460 0.197378 0.000000 -0.152888 9.62342 0.00000 6.81255 0.369077 0.000000 0.310727 9.01636 0.00000 2.61143 -0.369077 0.000000 -0.310727 3.60927 2.84843 6.12943 0.144225 0.113924 0.140953 15.03051 2.84843 3.29454 -0.144225 0.113924 -0.140953 24.73245 5.37999 3.32808 -0.144225 -0.113924 -0.140953 13.31120 5.37999 6.16297 0.144225 -0.113924 0.140953 19.77025 5.84788 1.51737 0.016102 0.197408 0.016630 18.27340 5.84788 7.97367 -0.016102 0.197408 -0.016630 8.57147 2.38054 7.94013 -0.016102 -0.197408 -0.016630 10.06831 2.38054 1.48384 0.016102 -0.197408 0.016630 19.31042 2.30862 6.22461 -0.223383 -0.141285 0.213894 18.73324 2.30862 3.26643 0.223383 -0.141285 -0.213894 9.03130 5.91980 3.23290 0.223383 0.141285 -0.213894 9.60848 5.91980 6.19107 -0.223383 0.141285 0.213894 3.54301 3.07635 3.20486 0.046215 -0.076155 0.011012 15.09677 3.07635 6.21912 -0.046215 -0.076155 -0.011012 24.79871 5.15207 6.25265 -0.046215 0.076155 -0.011012 13.24494 5.15207 3.23839 0.046215 0.076155 0.011012 11.92719 0.00000 7.91125 0.216175 0.000000 0.082249 6.71259 0.00000 1.51272 -0.216175 0.000000 -0.082249 1.62462 0.00000 2.28551 0.097060 0.000000 0.031477 17.01516 0.00000 7.13846 -0.097060 0.000000 -0.031477 0.20616 0.00000 2.98157 0.171895 0.000000 -0.055481 18.43362 0.00000 6.44241 -0.171895 0.000000 0.055481 10.57798 0.00000 7.22330 -0.504630 0.000000 -0.203835 8.06180 0.00000 2.20068 0.504630 0.000000 0.203835 9.00318 0.00000 7.56735 0.127581 0.000000 -0.140610 9.63660 0.00000 1.85662 -0.127581 0.000000 0.140610 4.27510 2.51478 6.80914 -0.095767 0.026053 -0.081477 14.36468 2.51478 2.61484 0.095767 0.026053 0.081477 24.06662 5.71364 2.64837 0.095767 -0.026053 0.081477 13.97703 5.71364 6.84267 -0.095767 -0.026053 -0.081477 3.07239 2.06503 5.88303 -0.112394 -0.124911 -0.054367 15.56739 2.06503 3.54094 0.112394 -0.124911 0.054367 25.26933 6.16339 3.57447 0.112394 0.124911 0.054367 12.77432 6.16339 5.91657 -0.112394 0.124911 -0.054367 20.75006 6.00536 1.44938 -0.030629 0.007916 0.029686 17.29360 6.00536 8.04166 0.030629 0.007916 -0.029686 7.59166 2.22306 8.00813 0.030629 -0.007916 -0.029686 11.04812 2.22306 1.41584 -0.030629 -0.007916 0.029686 19.42614 6.46865 2.19452 0.110182 0.071824 0.055784 18.61752 6.46865 7.29652 -0.110182 0.071824 -0.055784 8.91558 1.75977 7.26299 -0.110182 -0.071824 -0.055784 9.72420 1.75977 2.16098 0.110182 -0.071824 0.055784 20.14190 1.78968 6.17127 0.029331 0.031258 -0.014742 17.90175 1.78968 3.31977 -0.029331 0.031258 0.014742 8.19981 6.43874 3.28624 -0.029331 -0.031258 0.014742 10.43997 6.43874 6.13773 0.029331 -0.031258 -0.014742 18.71066 1.77216 6.79287 0.165062 0.041288 -0.025596 19.33299 1.77216 2.69817 -0.165062 0.041288 0.025596 9.63106 6.45626 2.66464 -0.165062 -0.041288 0.025596 9.00872 6.45626 6.75933 0.165062 -0.041288 -0.025596 3.63863 2.09926 3.10128 0.037820 -0.000825 0.044248 15.00115 2.09926 6.32269 -0.037820 -0.000825 -0.044248 24.70309 6.12916 6.35623 -0.037820 0.000825 -0.044248 13.34056 6.12916 3.13482 0.037820 0.000825 0.044248 22.11170 3.29078 2.79135 -0.103977 0.013934 -0.048012 15.93195 3.29078 6.69969 0.103977 0.013934 0.048012 6.23002 4.93764 6.66615 0.103977 -0.013934 0.048012 12.40976 4.93764 2.75782 -0.103977 -0.013934 -0.048012 12.86105 0.00000 7.55946 -0.133386 0.000000 0.027536 5.77873 0.00000 1.86451 0.133386 0.000000 -0.027536 11.96461 0.00000 8.89497 0.003777 0.000000 -0.086300 6.67517 0.00000 0.52900 -0.003777 0.000000 0.086300 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8974963850 eV energy without entropy= -687.8974963850 energy(sigma->0) = -687.89749639 d Force = 0.3824976E-01[-0.533E-02, 0.818E-01] d Energy = 0.4554400E-01-0.729E-02 d Force =-0.1784969E+02[-0.180E+02,-0.177E+02] d Ewald =-0.3902289E+02 0.212E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1608583E-01 (-0.3000682E+00) number of electron 560.0000014 magnetization augmentation part 35.1581226 magnetization free energy = -0.675587430207E+03 energy without entropy= -0.675587430207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4035906E-02 (-0.6817089E-02) number of electron 560.0000014 magnetization augmentation part 35.1765778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9665 0.9665 free energy = -0.675591466113E+03 energy without entropy= -0.675591466113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.7202597E-03 (-0.2040256E-03) number of electron 560.0000014 magnetization augmentation part 35.1803165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 1.1290 1.5223 free energy = -0.675590745853E+03 energy without entropy= -0.675590745853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1872663E-03 (-0.1149773E-03) number of electron 560.0000014 magnetization augmentation part 35.1791002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3660 2.0883 1.0049 1.0049 free energy = -0.675590558587E+03 energy without entropy= -0.675590558587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4298345E-05 (-0.1900374E-04) number of electron 560.0000014 magnetization augmentation part 35.1777730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3594 2.3665 1.0947 1.0947 0.8819 free energy = -0.675590554288E+03 energy without entropy= -0.675590554288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4317779E-05 (-0.5058517E-05) number of electron 560.0000014 magnetization augmentation part 35.1777730 magnetization free energy = -0.675590558606E+03 energy without entropy= -0.675590558606E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1919 2 -35.1919 3 -34.9029 4 -34.9029 5 -34.8306 6 -34.8306 7 -34.8306 8 -34.8306 9 -39.0582 10 -39.3051 11 -38.7919 12 -38.7919 13 -38.6279 14 -38.6279 15 -38.6279 16 -38.6279 17 -94.8564 18 -94.8565 19 -94.8564 20 -94.8565 21 -94.6681 22 -94.6681 23 -94.6681 24 -94.6681 25 -93.7788 26 -93.7788 27 -93.4479 28 -93.4479 29 -93.2250 30 -93.2250 31 -93.2250 32 -93.2250 33 -74.2111 34 -74.2111 35 -74.2111 36 -74.2111 37 -74.3320 38 -74.3320 39 -74.3320 40 -74.3320 41 -74.3966 42 -74.3966 43 -74.3966 44 -74.3966 45 -74.4532 46 -74.4532 47 -74.4532 48 -74.4532 49 -74.3818 50 -74.3818 51 -74.3818 52 -74.3818 53 -74.3652 54 -74.3652 55 -74.3652 56 -74.3652 57 -74.4385 58 -74.4385 59 -74.4385 60 -74.4385 61 -74.0016 62 -74.0016 63 -74.0016 64 -74.0016 65 -75.9610 66 -75.9610 67 -75.4278 68 -75.4278 69 -75.0789 70 -75.0789 71 -75.0789 72 -75.0789 73 -74.6609 74 -74.6609 75 -74.6609 76 -74.6609 77 -74.8855 78 -74.8855 79 -74.8855 80 -74.8855 81 -74.9788 82 -74.9788 83 -74.9788 84 -74.9788 85 -75.2702 86 -75.2702 87 -39.1284 88 -39.1284 89 -39.8271 90 -39.8271 91 -37.9681 92 -37.9681 93 -39.6026 94 -39.6026 95 -38.1755 96 -38.1755 97 -38.1755 98 -38.1755 99 -38.7569 100 -38.7569 101 -38.7569 102 -38.7569 103 -37.9796 104 -37.9797 105 -37.9796 106 -37.9797 107 -38.5474 108 -38.5474 109 -38.5474 110 -38.5474 111 -38.5411 112 -38.5410 113 -38.5411 114 -38.5410 115 -38.6746 116 -38.6746 117 -38.6746 118 -38.6746 119 -38.5406 120 -38.5406 121 -38.5406 122 -38.5406 123 -38.2330 124 -38.2330 125 -38.2330 126 -38.2330 127 -38.6432 128 -38.6432 129 -38.8209 130 -38.8209 E-fermi : -0.1069 XC(G=0): -8.6446 alpha+bet : -7.8879 Fermi energy: -0.1068954628 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9190 2.00000 2 -27.9190 2.00000 3 -27.6469 2.00000 4 -27.6468 2.00000 5 -27.5701 2.00000 6 -27.5700 2.00000 7 -27.5630 2.00000 8 -27.5630 2.00000 9 -23.3203 2.00000 10 -23.3101 2.00000 11 -23.2509 2.00000 12 -23.2480 2.00000 13 -23.1436 2.00000 14 -23.1364 2.00000 15 -23.0835 2.00000 16 -23.0774 2.00000 17 -20.6511 2.00000 18 -20.6403 2.00000 19 -20.2809 2.00000 20 -20.2662 2.00000 21 -19.8208 2.00000 22 -19.8168 2.00000 23 -19.7293 2.00000 24 -19.7285 2.00000 25 -19.7139 2.00000 26 -19.7057 2.00000 27 -19.6880 2.00000 28 -19.6803 2.00000 29 -19.6653 2.00000 30 -19.6605 2.00000 31 -19.6180 2.00000 32 -19.6009 2.00000 33 -19.5754 2.00000 34 -19.5696 2.00000 35 -19.4636 2.00000 36 -19.4458 2.00000 37 -19.3455 2.00000 38 -19.3222 2.00000 39 -19.1388 2.00000 40 -19.1112 2.00000 41 -19.1009 2.00000 42 -19.0917 2.00000 43 -19.0765 2.00000 44 -19.0465 2.00000 45 -19.0459 2.00000 46 -19.0448 2.00000 47 -19.0191 2.00000 48 -18.9837 2.00000 49 -18.9819 2.00000 50 -18.9716 2.00000 51 -18.9636 2.00000 52 -18.9483 2.00000 53 -18.9237 2.00000 54 -18.9067 2.00000 55 -18.8599 2.00000 56 -18.8513 2.00000 57 -18.8226 2.00000 58 -18.8222 2.00000 59 -18.8009 2.00000 60 -18.7925 2.00000 61 -18.7497 2.00000 62 -18.7452 2.00000 63 -13.4099 2.00000 64 -13.4090 2.00000 65 -13.0046 2.00000 66 -13.0021 2.00000 67 -12.9785 2.00000 68 -12.9781 2.00000 69 -12.8476 2.00000 70 -12.8475 2.00000 71 -11.4494 2.00000 72 -11.4494 2.00000 73 -11.4245 2.00000 74 -11.4216 2.00000 75 -11.3938 2.00000 76 -11.3935 2.00000 77 -11.1868 2.00000 78 -11.1819 2.00000 79 -11.1751 2.00000 80 -11.1741 2.00000 81 -11.1633 2.00000 82 -11.1547 2.00000 83 -11.1543 2.00000 84 -11.1417 2.00000 85 -11.1168 2.00000 86 -11.1163 2.00000 87 -11.0849 2.00000 88 -11.0821 2.00000 89 -11.0759 2.00000 90 -11.0751 2.00000 91 -11.0735 2.00000 92 -11.0673 2.00000 93 -11.0536 2.00000 94 -11.0527 2.00000 95 -9.4298 2.00000 96 -9.2455 2.00000 97 -9.1959 2.00000 98 -9.0520 2.00000 99 -9.0176 2.00000 100 -8.7941 2.00000 101 -8.7491 2.00000 102 -8.6380 2.00000 103 -8.5336 2.00000 104 -8.5010 2.00000 105 -8.2610 2.00000 106 -8.2347 2.00000 107 -7.8288 2.00000 108 -7.8178 2.00000 109 -7.7703 2.00000 110 -7.6863 2.00000 111 -7.6270 2.00000 112 -7.6251 2.00000 113 -7.5763 2.00000 114 -7.5434 2.00000 115 -7.5254 2.00000 116 -7.5008 2.00000 117 -7.4747 2.00000 118 -7.4542 2.00000 119 -7.4513 2.00000 120 -7.3865 2.00000 121 -7.3547 2.00000 122 -7.3315 2.00000 123 -7.3100 2.00000 124 -7.2581 2.00000 125 -6.9912 2.00000 126 -6.9168 2.00000 127 -6.8597 2.00000 128 -6.8548 2.00000 129 -6.7120 2.00000 130 -6.6726 2.00000 131 -6.5747 2.00000 132 -6.5636 2.00000 133 -6.5371 2.00000 134 -6.5214 2.00000 135 -6.5080 2.00000 136 -6.3873 2.00000 137 -6.3459 2.00000 138 -6.3149 2.00000 139 -6.2225 2.00000 140 -6.1944 2.00000 141 -6.1743 2.00000 142 -6.1479 2.00000 143 -6.0999 2.00000 144 -6.0924 2.00000 145 -5.9591 2.00000 146 -5.9379 2.00000 147 -5.7710 2.00000 148 -5.7096 2.00000 149 -5.5906 2.00000 150 -5.5866 2.00000 151 -5.3921 2.00000 152 -5.3276 2.00000 153 -5.2927 2.00000 154 -5.2799 2.00000 155 -4.9565 2.00000 156 -4.8742 2.00000 157 -4.8528 2.00000 158 -4.6888 2.00000 159 -4.6268 2.00000 160 -4.5320 2.00000 161 -4.5135 2.00000 162 -4.4263 2.00000 163 -4.4096 2.00000 164 -4.3453 2.00000 165 -4.2006 2.00000 166 -4.1642 2.00000 167 -4.1158 2.00000 168 -4.0061 2.00000 169 -3.9123 2.00000 170 -3.7736 2.00000 171 -3.6171 2.00000 172 -3.6087 2.00000 173 -3.4954 2.00000 174 -3.4779 2.00000 175 -3.4660 2.00000 176 -3.4443 2.00000 177 -3.4189 2.00000 178 -3.3613 2.00000 179 -3.3331 2.00000 180 -3.2927 2.00000 181 -3.2727 2.00000 182 -3.2243 2.00000 183 -3.2030 2.00000 184 -3.1836 2.00000 185 -3.1811 2.00000 186 -3.1552 2.00000 187 -3.1097 2.00000 188 -3.0752 2.00000 189 -3.0591 2.00000 190 -3.0121 2.00000 191 -2.9582 2.00000 192 -2.9528 2.00000 193 -2.9487 2.00000 194 -2.9475 2.00000 195 -2.8882 2.00000 196 -2.8497 2.00000 197 -2.8354 2.00000 198 -2.8172 2.00000 199 -2.7808 2.00000 200 -2.7500 2.00000 201 -2.7218 2.00000 202 -2.6169 2.00000 203 -2.5904 2.00000 204 -2.5756 2.00000 205 -2.5367 2.00000 206 -2.5313 2.00000 207 -2.5188 2.00000 208 -2.4439 2.00000 209 -2.4170 2.00000 210 -2.3994 2.00000 211 -2.3836 2.00000 212 -2.3065 2.00000 213 -2.2977 2.00000 214 -2.2841 2.00000 215 -2.2605 2.00000 216 -2.2459 2.00000 217 -2.2401 2.00000 218 -2.1371 2.00000 219 -2.1050 2.00000 220 -2.0859 2.00000 221 -2.0634 2.00000 222 -2.0398 2.00000 223 -2.0080 2.00000 224 -1.8422 2.00000 225 -1.7860 2.00000 226 -1.7855 2.00000 227 -1.7765 2.00000 228 -1.7178 2.00000 229 -1.6704 2.00000 230 -1.6321 2.00000 231 -1.5925 2.00000 232 -1.5891 2.00000 233 -1.5604 2.00000 234 -1.5399 2.00000 235 -1.4932 2.00000 236 -1.4217 2.00000 237 -1.4208 2.00000 238 -1.3739 2.00000 239 -1.3638 2.00000 240 -1.3516 2.00000 241 -1.3351 2.00000 242 -1.3253 2.00000 243 -1.2539 2.00000 244 -1.2211 2.00000 245 -1.1995 2.00000 246 -1.1323 2.00000 247 -1.1253 2.00000 248 -1.1120 2.00000 249 -1.0555 2.00000 250 -1.0432 2.00000 251 -1.0212 2.00000 252 -1.0019 2.00000 253 -0.9959 2.00000 254 -0.9638 2.00000 255 -0.9435 2.00000 256 -0.9153 2.00000 257 -0.9081 2.00000 258 -0.8750 2.00000 259 -0.8651 2.00000 260 -0.8503 2.00000 261 -0.8426 2.00000 262 -0.8425 2.00000 263 -0.8022 2.00000 264 -0.8018 2.00000 265 -0.7580 2.00000 266 -0.7401 2.00000 267 -0.7260 2.00000 268 -0.7067 2.00000 269 -0.6934 2.00000 270 -0.6832 2.00000 271 -0.6794 2.00000 272 -0.6611 2.00000 273 -0.6355 2.00000 274 -0.6337 2.00000 275 -0.5471 2.00000 276 -0.5352 2.00000 277 -0.5345 2.00000 278 -0.5238 2.00000 279 -0.4885 2.00000 280 -0.4585 2.00000 281 4.5171 0.00000 282 5.3585 0.00000 283 5.8054 0.00000 284 6.1677 0.00000 285 6.2066 0.00000 286 6.5277 0.00000 287 6.5645 0.00000 288 6.6096 0.00000 289 6.6358 0.00000 290 6.6647 0.00000 291 7.0717 0.00000 292 7.0718 0.00000 293 7.1203 0.00000 294 7.2104 0.00000 295 7.2672 0.00000 296 7.3623 0.00000 297 7.4509 0.00000 298 7.4657 0.00000 299 7.5832 0.00000 300 7.5963 0.00000 301 7.6905 0.00000 302 7.7157 0.00000 303 7.7273 0.00000 304 7.8155 0.00000 305 7.8208 0.00000 306 7.8416 0.00000 307 7.9523 0.00000 308 7.9545 0.00000 309 7.9763 0.00000 310 8.0017 0.00000 311 8.0357 0.00000 312 8.1047 0.00000 313 8.1079 0.00000 314 8.1275 0.00000 315 8.1773 0.00000 316 8.2535 0.00000 317 8.2545 0.00000 318 8.2721 0.00000 319 8.3068 0.00000 320 8.3072 0.00000 321 8.3288 0.00000 322 8.3371 0.00000 323 8.4062 0.00000 324 8.4479 0.00000 325 8.4638 0.00000 326 8.5047 0.00000 327 8.5271 0.00000 328 8.5377 0.00000 329 8.5595 0.00000 330 8.6678 0.00000 331 8.6803 0.00000 332 8.6881 0.00000 333 8.7464 0.00000 334 8.7745 0.00000 335 8.8511 0.00000 336 8.8713 0.00000 337 8.8763 0.00000 338 8.9244 0.00000 339 8.9419 0.00000 340 8.9507 0.00000 341 8.9684 0.00000 342 9.0067 0.00000 343 9.0211 0.00000 344 9.0309 0.00000 345 9.1277 0.00000 346 9.1480 0.00000 347 9.1526 0.00000 348 9.2135 0.00000 349 9.2149 0.00000 350 9.2591 0.00000 351 9.2832 0.00000 352 9.2833 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9190 2.00000 2 -27.9190 2.00000 3 -27.6468 2.00000 4 -27.6468 2.00000 5 -27.5701 2.00000 6 -27.5701 2.00000 7 -27.5630 2.00000 8 -27.5630 2.00000 9 -23.3193 2.00000 10 -23.3111 2.00000 11 -23.2519 2.00000 12 -23.2470 2.00000 13 -23.1442 2.00000 14 -23.1358 2.00000 15 -23.0828 2.00000 16 -23.0780 2.00000 17 -20.6511 2.00000 18 -20.6404 2.00000 19 -20.2809 2.00000 20 -20.2663 2.00000 21 -19.8188 2.00000 22 -19.8185 2.00000 23 -19.7305 2.00000 24 -19.7290 2.00000 25 -19.7096 2.00000 26 -19.7069 2.00000 27 -19.6907 2.00000 28 -19.6869 2.00000 29 -19.6681 2.00000 30 -19.6389 2.00000 31 -19.6161 2.00000 32 -19.6160 2.00000 33 -19.5838 2.00000 34 -19.5609 2.00000 35 -19.4633 2.00000 36 -19.4438 2.00000 37 -19.3447 2.00000 38 -19.3237 2.00000 39 -19.1372 2.00000 40 -19.1176 2.00000 41 -19.0975 2.00000 42 -19.0943 2.00000 43 -19.0720 2.00000 44 -19.0587 2.00000 45 -19.0457 2.00000 46 -19.0284 2.00000 47 -19.0200 2.00000 48 -18.9977 2.00000 49 -18.9786 2.00000 50 -18.9691 2.00000 51 -18.9541 2.00000 52 -18.9522 2.00000 53 -18.9249 2.00000 54 -18.9064 2.00000 55 -18.8599 2.00000 56 -18.8532 2.00000 57 -18.8227 2.00000 58 -18.8207 2.00000 59 -18.8004 2.00000 60 -18.7934 2.00000 61 -18.7506 2.00000 62 -18.7445 2.00000 63 -13.4096 2.00000 64 -13.4093 2.00000 65 -13.0039 2.00000 66 -13.0028 2.00000 67 -12.9787 2.00000 68 -12.9779 2.00000 69 -12.8481 2.00000 70 -12.8468 2.00000 71 -11.4499 2.00000 72 -11.4492 2.00000 73 -11.4236 2.00000 74 -11.4224 2.00000 75 -11.3937 2.00000 76 -11.3935 2.00000 77 -11.1844 2.00000 78 -11.1842 2.00000 79 -11.1761 2.00000 80 -11.1760 2.00000 81 -11.1591 2.00000 82 -11.1579 2.00000 83 -11.1485 2.00000 84 -11.1472 2.00000 85 -11.1161 2.00000 86 -11.1161 2.00000 87 -11.0839 2.00000 88 -11.0837 2.00000 89 -11.0758 2.00000 90 -11.0751 2.00000 91 -11.0708 2.00000 92 -11.0704 2.00000 93 -11.0530 2.00000 94 -11.0529 2.00000 95 -9.4023 2.00000 96 -9.3081 2.00000 97 -9.1635 2.00000 98 -9.0821 2.00000 99 -8.9387 2.00000 100 -8.8423 2.00000 101 -8.7349 2.00000 102 -8.6570 2.00000 103 -8.5336 2.00000 104 -8.4998 2.00000 105 -8.2593 2.00000 106 -8.2326 2.00000 107 -7.8266 2.00000 108 -7.8218 2.00000 109 -7.7621 2.00000 110 -7.7011 2.00000 111 -7.6255 2.00000 112 -7.6082 2.00000 113 -7.5684 2.00000 114 -7.5360 2.00000 115 -7.5172 2.00000 116 -7.5012 2.00000 117 -7.4697 2.00000 118 -7.4470 2.00000 119 -7.4364 2.00000 120 -7.4115 2.00000 121 -7.3764 2.00000 122 -7.3543 2.00000 123 -7.2966 2.00000 124 -7.2614 2.00000 125 -6.9613 2.00000 126 -6.9485 2.00000 127 -6.8851 2.00000 128 -6.8847 2.00000 129 -6.6446 2.00000 130 -6.6437 2.00000 131 -6.6053 2.00000 132 -6.6004 2.00000 133 -6.5135 2.00000 134 -6.5108 2.00000 135 -6.4631 2.00000 136 -6.3832 2.00000 137 -6.3824 2.00000 138 -6.3450 2.00000 139 -6.2147 2.00000 140 -6.1917 2.00000 141 -6.1778 2.00000 142 -6.1498 2.00000 143 -6.0943 2.00000 144 -6.0934 2.00000 145 -5.9704 2.00000 146 -5.9259 2.00000 147 -5.7585 2.00000 148 -5.7221 2.00000 149 -5.5880 2.00000 150 -5.5812 2.00000 151 -5.3943 2.00000 152 -5.3157 2.00000 153 -5.2962 2.00000 154 -5.2924 2.00000 155 -4.9138 2.00000 156 -4.9137 2.00000 157 -4.7964 2.00000 158 -4.7459 2.00000 159 -4.6417 2.00000 160 -4.5257 2.00000 161 -4.4733 2.00000 162 -4.4637 2.00000 163 -4.4198 2.00000 164 -4.3097 2.00000 165 -4.2195 2.00000 166 -4.1768 2.00000 167 -4.0968 2.00000 168 -4.0197 2.00000 169 -3.9258 2.00000 170 -3.7832 2.00000 171 -3.5904 2.00000 172 -3.5737 2.00000 173 -3.5247 2.00000 174 -3.5068 2.00000 175 -3.4489 2.00000 176 -3.4337 2.00000 177 -3.4097 2.00000 178 -3.3900 2.00000 179 -3.3397 2.00000 180 -3.3375 2.00000 181 -3.2340 2.00000 182 -3.2186 2.00000 183 -3.1853 2.00000 184 -3.1706 2.00000 185 -3.1495 2.00000 186 -3.1370 2.00000 187 -3.1135 2.00000 188 -3.1075 2.00000 189 -3.0613 2.00000 190 -3.0504 2.00000 191 -2.9732 2.00000 192 -2.9466 2.00000 193 -2.9414 2.00000 194 -2.9173 2.00000 195 -2.8877 2.00000 196 -2.8716 2.00000 197 -2.8635 2.00000 198 -2.8349 2.00000 199 -2.7896 2.00000 200 -2.7343 2.00000 201 -2.6650 2.00000 202 -2.6639 2.00000 203 -2.5766 2.00000 204 -2.5673 2.00000 205 -2.5394 2.00000 206 -2.5346 2.00000 207 -2.4692 2.00000 208 -2.4555 2.00000 209 -2.4099 2.00000 210 -2.3827 2.00000 211 -2.3410 2.00000 212 -2.3145 2.00000 213 -2.3019 2.00000 214 -2.2980 2.00000 215 -2.2794 2.00000 216 -2.2616 2.00000 217 -2.1950 2.00000 218 -2.1849 2.00000 219 -2.1039 2.00000 220 -2.0756 2.00000 221 -2.0624 2.00000 222 -2.0556 2.00000 223 -1.9827 2.00000 224 -1.8690 2.00000 225 -1.8083 2.00000 226 -1.7818 2.00000 227 -1.7491 2.00000 228 -1.7439 2.00000 229 -1.6427 2.00000 230 -1.6418 2.00000 231 -1.5941 2.00000 232 -1.5820 2.00000 233 -1.5653 2.00000 234 -1.5262 2.00000 235 -1.4953 2.00000 236 -1.4535 2.00000 237 -1.4080 2.00000 238 -1.3782 2.00000 239 -1.3640 2.00000 240 -1.3499 2.00000 241 -1.3330 2.00000 242 -1.3257 2.00000 243 -1.2514 2.00000 244 -1.2452 2.00000 245 -1.2004 2.00000 246 -1.1384 2.00000 247 -1.1060 2.00000 248 -1.1029 2.00000 249 -1.0437 2.00000 250 -1.0352 2.00000 251 -1.0194 2.00000 252 -1.0174 2.00000 253 -0.9840 2.00000 254 -0.9831 2.00000 255 -0.9390 2.00000 256 -0.9264 2.00000 257 -0.9004 2.00000 258 -0.8845 2.00000 259 -0.8754 2.00000 260 -0.8613 2.00000 261 -0.8458 2.00000 262 -0.8130 2.00000 263 -0.7957 2.00000 264 -0.7600 2.00000 265 -0.7577 2.00000 266 -0.7418 2.00000 267 -0.7336 2.00000 268 -0.7255 2.00000 269 -0.7051 2.00000 270 -0.6869 2.00000 271 -0.6709 2.00000 272 -0.6648 2.00000 273 -0.6409 2.00000 274 -0.6323 2.00000 275 -0.5864 2.00000 276 -0.5323 2.00000 277 -0.5260 2.00000 278 -0.5023 2.00000 279 -0.4800 2.00000 280 -0.4738 2.00000 281 4.8554 0.00000 282 4.9318 0.00000 283 5.8862 0.00000 284 6.0112 0.00000 285 6.2124 0.00000 286 6.3713 0.00000 287 6.5441 0.00000 288 6.6277 0.00000 289 6.7698 0.00000 290 6.9521 0.00000 291 6.9651 0.00000 292 7.0663 0.00000 293 7.2265 0.00000 294 7.2293 0.00000 295 7.3313 0.00000 296 7.3472 0.00000 297 7.4150 0.00000 298 7.5289 0.00000 299 7.5650 0.00000 300 7.6365 0.00000 301 7.6503 0.00000 302 7.6889 0.00000 303 7.7333 0.00000 304 7.7896 0.00000 305 7.8284 0.00000 306 7.8346 0.00000 307 7.8768 0.00000 308 7.9411 0.00000 309 7.9768 0.00000 310 7.9826 0.00000 311 8.0360 0.00000 312 8.0725 0.00000 313 8.0936 0.00000 314 8.1604 0.00000 315 8.1756 0.00000 316 8.1930 0.00000 317 8.2232 0.00000 318 8.2661 0.00000 319 8.2755 0.00000 320 8.2896 0.00000 321 8.3383 0.00000 322 8.3595 0.00000 323 8.4370 0.00000 324 8.4596 0.00000 325 8.4920 0.00000 326 8.5431 0.00000 327 8.5612 0.00000 328 8.6015 0.00000 329 8.6355 0.00000 330 8.6586 0.00000 331 8.6894 0.00000 332 8.7050 0.00000 333 8.7648 0.00000 334 8.7691 0.00000 335 8.7947 0.00000 336 8.8228 0.00000 337 8.8845 0.00000 338 8.8912 0.00000 339 8.9004 0.00000 340 8.9299 0.00000 341 8.9332 0.00000 342 8.9472 0.00000 343 9.0091 0.00000 344 9.0823 0.00000 345 9.1112 0.00000 346 9.1235 0.00000 347 9.1696 0.00000 348 9.1907 0.00000 349 9.2438 0.00000 350 9.2769 0.00000 351 9.3140 0.00000 352 9.3298 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9190 2.00000 2 -27.9190 2.00000 3 -27.6468 2.00000 4 -27.6468 2.00000 5 -27.5701 2.00000 6 -27.5700 2.00000 7 -27.5630 2.00000 8 -27.5630 2.00000 9 -23.3184 2.00000 10 -23.3121 2.00000 11 -23.2531 2.00000 12 -23.2460 2.00000 13 -23.1449 2.00000 14 -23.1352 2.00000 15 -23.0822 2.00000 16 -23.0787 2.00000 17 -20.6511 2.00000 18 -20.6404 2.00000 19 -20.2808 2.00000 20 -20.2663 2.00000 21 -19.8190 2.00000 22 -19.8181 2.00000 23 -19.7310 2.00000 24 -19.7273 2.00000 25 -19.7093 2.00000 26 -19.7056 2.00000 27 -19.7006 2.00000 28 -19.6779 2.00000 29 -19.6762 2.00000 30 -19.6286 2.00000 31 -19.6154 2.00000 32 -19.6131 2.00000 33 -19.5983 2.00000 34 -19.5534 2.00000 35 -19.4640 2.00000 36 -19.4450 2.00000 37 -19.3441 2.00000 38 -19.3241 2.00000 39 -19.1351 2.00000 40 -19.1225 2.00000 41 -19.0987 2.00000 42 -19.0934 2.00000 43 -19.0727 2.00000 44 -19.0472 2.00000 45 -19.0456 2.00000 46 -19.0398 2.00000 47 -19.0165 2.00000 48 -18.9979 2.00000 49 -18.9788 2.00000 50 -18.9656 2.00000 51 -18.9645 2.00000 52 -18.9388 2.00000 53 -18.9318 2.00000 54 -18.9064 2.00000 55 -18.8578 2.00000 56 -18.8544 2.00000 57 -18.8238 2.00000 58 -18.8199 2.00000 59 -18.7995 2.00000 60 -18.7943 2.00000 61 -18.7515 2.00000 62 -18.7437 2.00000 63 -13.4102 2.00000 64 -13.4087 2.00000 65 -13.0052 2.00000 66 -13.0016 2.00000 67 -12.9792 2.00000 68 -12.9771 2.00000 69 -12.8486 2.00000 70 -12.8461 2.00000 71 -11.4503 2.00000 72 -11.4490 2.00000 73 -11.4233 2.00000 74 -11.4227 2.00000 75 -11.3936 2.00000 76 -11.3936 2.00000 77 -11.1863 2.00000 78 -11.1819 2.00000 79 -11.1747 2.00000 80 -11.1745 2.00000 81 -11.1649 2.00000 82 -11.1544 2.00000 83 -11.1538 2.00000 84 -11.1427 2.00000 85 -11.1173 2.00000 86 -11.1163 2.00000 87 -11.0851 2.00000 88 -11.0817 2.00000 89 -11.0775 2.00000 90 -11.0743 2.00000 91 -11.0739 2.00000 92 -11.0664 2.00000 93 -11.0535 2.00000 94 -11.0528 2.00000 95 -9.4312 2.00000 96 -9.2340 2.00000 97 -9.1748 2.00000 98 -9.0473 2.00000 99 -9.0136 2.00000 100 -8.8425 2.00000 101 -8.8031 2.00000 102 -8.5646 2.00000 103 -8.5336 2.00000 104 -8.5097 2.00000 105 -8.2601 2.00000 106 -8.2341 2.00000 107 -7.8290 2.00000 108 -7.8190 2.00000 109 -7.7667 2.00000 110 -7.7141 2.00000 111 -7.5902 2.00000 112 -7.5744 2.00000 113 -7.5584 2.00000 114 -7.5495 2.00000 115 -7.5318 2.00000 116 -7.4928 2.00000 117 -7.4782 2.00000 118 -7.4757 2.00000 119 -7.4192 2.00000 120 -7.4175 2.00000 121 -7.4080 2.00000 122 -7.3704 2.00000 123 -7.3066 2.00000 124 -7.2483 2.00000 125 -6.9740 2.00000 126 -6.8904 2.00000 127 -6.8815 2.00000 128 -6.8687 2.00000 129 -6.7354 2.00000 130 -6.6862 2.00000 131 -6.5556 2.00000 132 -6.5530 2.00000 133 -6.5344 2.00000 134 -6.4743 2.00000 135 -6.4523 2.00000 136 -6.3964 2.00000 137 -6.3948 2.00000 138 -6.3549 2.00000 139 -6.2297 2.00000 140 -6.1812 2.00000 141 -6.1759 2.00000 142 -6.1407 2.00000 143 -6.1037 2.00000 144 -6.0876 2.00000 145 -5.9845 2.00000 146 -5.9097 2.00000 147 -5.7472 2.00000 148 -5.7351 2.00000 149 -5.5870 2.00000 150 -5.5757 2.00000 151 -5.3939 2.00000 152 -5.3490 2.00000 153 -5.3137 2.00000 154 -5.2407 2.00000 155 -4.9351 2.00000 156 -4.8933 2.00000 157 -4.7715 2.00000 158 -4.7168 2.00000 159 -4.7093 2.00000 160 -4.5384 2.00000 161 -4.4809 2.00000 162 -4.4447 2.00000 163 -4.4125 2.00000 164 -4.2998 2.00000 165 -4.2309 2.00000 166 -4.1791 2.00000 167 -4.1150 2.00000 168 -4.0031 2.00000 169 -3.9324 2.00000 170 -3.7645 2.00000 171 -3.6127 2.00000 172 -3.6058 2.00000 173 -3.5500 2.00000 174 -3.4519 2.00000 175 -3.4477 2.00000 176 -3.4322 2.00000 177 -3.4182 2.00000 178 -3.4030 2.00000 179 -3.3614 2.00000 180 -3.3253 2.00000 181 -3.2246 2.00000 182 -3.2088 2.00000 183 -3.2042 2.00000 184 -3.1848 2.00000 185 -3.1691 2.00000 186 -3.1054 2.00000 187 -3.0929 2.00000 188 -3.0768 2.00000 189 -3.0603 2.00000 190 -3.0509 2.00000 191 -2.9569 2.00000 192 -2.9533 2.00000 193 -2.9458 2.00000 194 -2.8929 2.00000 195 -2.8824 2.00000 196 -2.8764 2.00000 197 -2.8648 2.00000 198 -2.8516 2.00000 199 -2.7527 2.00000 200 -2.7491 2.00000 201 -2.6713 2.00000 202 -2.5828 2.00000 203 -2.5825 2.00000 204 -2.5675 2.00000 205 -2.5490 2.00000 206 -2.5486 2.00000 207 -2.5480 2.00000 208 -2.4312 2.00000 209 -2.4095 2.00000 210 -2.3790 2.00000 211 -2.3688 2.00000 212 -2.3357 2.00000 213 -2.3108 2.00000 214 -2.2874 2.00000 215 -2.2633 2.00000 216 -2.2410 2.00000 217 -2.2166 2.00000 218 -2.1673 2.00000 219 -2.1027 2.00000 220 -2.0991 2.00000 221 -2.0595 2.00000 222 -2.0330 2.00000 223 -2.0072 2.00000 224 -1.8502 2.00000 225 -1.8272 2.00000 226 -1.7993 2.00000 227 -1.7483 2.00000 228 -1.7177 2.00000 229 -1.6597 2.00000 230 -1.6260 2.00000 231 -1.5919 2.00000 232 -1.5878 2.00000 233 -1.5431 2.00000 234 -1.5337 2.00000 235 -1.4974 2.00000 236 -1.4420 2.00000 237 -1.4250 2.00000 238 -1.3726 2.00000 239 -1.3686 2.00000 240 -1.3615 2.00000 241 -1.3312 2.00000 242 -1.3191 2.00000 243 -1.3007 2.00000 244 -1.2418 2.00000 245 -1.2051 2.00000 246 -1.1354 2.00000 247 -1.0912 2.00000 248 -1.0775 2.00000 249 -1.0331 2.00000 250 -1.0315 2.00000 251 -1.0178 2.00000 252 -1.0136 2.00000 253 -1.0077 2.00000 254 -1.0025 2.00000 255 -0.9417 2.00000 256 -0.9002 2.00000 257 -0.8941 2.00000 258 -0.8727 2.00000 259 -0.8676 2.00000 260 -0.8511 2.00000 261 -0.8162 2.00000 262 -0.8086 2.00000 263 -0.8023 2.00000 264 -0.7971 2.00000 265 -0.7688 2.00000 266 -0.7426 2.00000 267 -0.7408 2.00000 268 -0.7332 2.00000 269 -0.7290 2.00000 270 -0.6873 2.00000 271 -0.6718 2.00000 272 -0.6487 2.00000 273 -0.6427 2.00000 274 -0.6256 2.00000 275 -0.5726 2.00000 276 -0.5681 2.00000 277 -0.5212 2.00000 278 -0.5150 2.00000 279 -0.4741 2.00000 280 -0.4516 2.00000 281 4.9787 0.00000 282 5.1182 0.00000 283 5.3109 0.00000 284 6.1232 0.00000 285 6.1954 0.00000 286 6.4888 0.00000 287 6.5532 0.00000 288 6.5626 0.00000 289 6.7633 0.00000 290 6.8309 0.00000 291 7.1283 0.00000 292 7.1547 0.00000 293 7.2027 0.00000 294 7.2465 0.00000 295 7.3380 0.00000 296 7.4488 0.00000 297 7.5236 0.00000 298 7.5240 0.00000 299 7.5329 0.00000 300 7.6294 0.00000 301 7.6345 0.00000 302 7.6796 0.00000 303 7.7738 0.00000 304 7.8280 0.00000 305 7.8310 0.00000 306 7.8408 0.00000 307 7.8638 0.00000 308 7.9174 0.00000 309 7.9336 0.00000 310 7.9773 0.00000 311 7.9905 0.00000 312 8.0466 0.00000 313 8.1098 0.00000 314 8.1230 0.00000 315 8.1486 0.00000 316 8.2071 0.00000 317 8.2724 0.00000 318 8.2808 0.00000 319 8.3045 0.00000 320 8.3179 0.00000 321 8.3327 0.00000 322 8.4171 0.00000 323 8.4435 0.00000 324 8.4597 0.00000 325 8.4780 0.00000 326 8.4834 0.00000 327 8.5470 0.00000 328 8.5797 0.00000 329 8.6128 0.00000 330 8.6161 0.00000 331 8.6342 0.00000 332 8.6906 0.00000 333 8.7701 0.00000 334 8.7861 0.00000 335 8.7863 0.00000 336 8.8206 0.00000 337 8.8320 0.00000 338 8.8654 0.00000 339 8.8655 0.00000 340 8.9772 0.00000 341 8.9813 0.00000 342 9.0026 0.00000 343 9.0321 0.00000 344 9.0432 0.00000 345 9.0549 0.00000 346 9.0725 0.00000 347 9.1367 0.00000 348 9.2474 0.00000 349 9.2523 0.00000 350 9.2626 0.00000 351 9.2733 0.00000 352 9.3014 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9190 2.00000 2 -27.9190 2.00000 3 -27.6469 2.00000 4 -27.6468 2.00000 5 -27.5701 2.00000 6 -27.5700 2.00000 7 -27.5630 2.00000 8 -27.5630 2.00000 9 -23.3198 2.00000 10 -23.3096 2.00000 11 -23.2506 2.00000 12 -23.2477 2.00000 13 -23.1441 2.00000 14 -23.1369 2.00000 15 -23.0837 2.00000 16 -23.0775 2.00000 17 -20.6468 2.00000 18 -20.6446 2.00000 19 -20.2749 2.00000 20 -20.2725 2.00000 21 -19.8231 2.00000 22 -19.8162 2.00000 23 -19.7337 2.00000 24 -19.7312 2.00000 25 -19.7266 2.00000 26 -19.7072 2.00000 27 -19.6907 2.00000 28 -19.6790 2.00000 29 -19.6478 2.00000 30 -19.6353 2.00000 31 -19.6348 2.00000 32 -19.5931 2.00000 33 -19.5850 2.00000 34 -19.5630 2.00000 35 -19.4955 2.00000 36 -19.4082 2.00000 37 -19.3614 2.00000 38 -19.3007 2.00000 39 -19.1345 2.00000 40 -19.1107 2.00000 41 -19.1052 2.00000 42 -19.0964 2.00000 43 -19.0737 2.00000 44 -19.0502 2.00000 45 -19.0435 2.00000 46 -19.0435 2.00000 47 -19.0216 2.00000 48 -18.9934 2.00000 49 -18.9828 2.00000 50 -18.9746 2.00000 51 -18.9547 2.00000 52 -18.9515 2.00000 53 -18.9241 2.00000 54 -18.9063 2.00000 55 -18.8598 2.00000 56 -18.8570 2.00000 57 -18.8261 2.00000 58 -18.8195 2.00000 59 -18.7999 2.00000 60 -18.7916 2.00000 61 -18.7492 2.00000 62 -18.7445 2.00000 63 -13.4138 2.00000 64 -13.4137 2.00000 65 -13.0016 2.00000 66 -12.9980 2.00000 67 -12.9744 2.00000 68 -12.9744 2.00000 69 -12.8483 2.00000 70 -12.8464 2.00000 71 -11.4514 2.00000 72 -11.4502 2.00000 73 -11.4242 2.00000 74 -11.4225 2.00000 75 -11.3980 2.00000 76 -11.3974 2.00000 77 -11.1859 2.00000 78 -11.1797 2.00000 79 -11.1747 2.00000 80 -11.1741 2.00000 81 -11.1631 2.00000 82 -11.1550 2.00000 83 -11.1544 2.00000 84 -11.1426 2.00000 85 -11.1166 2.00000 86 -11.1162 2.00000 87 -11.0850 2.00000 88 -11.0820 2.00000 89 -11.0778 2.00000 90 -11.0750 2.00000 91 -11.0722 2.00000 92 -11.0676 2.00000 93 -11.0534 2.00000 94 -11.0520 2.00000 95 -9.3414 2.00000 96 -9.1659 2.00000 97 -9.1392 2.00000 98 -9.0972 2.00000 99 -8.9394 2.00000 100 -8.9041 2.00000 101 -8.8930 2.00000 102 -8.7453 2.00000 103 -8.5267 2.00000 104 -8.5145 2.00000 105 -8.2528 2.00000 106 -8.2496 2.00000 107 -7.8224 2.00000 108 -7.8196 2.00000 109 -7.7565 2.00000 110 -7.7132 2.00000 111 -7.6321 2.00000 112 -7.5836 2.00000 113 -7.5673 2.00000 114 -7.5299 2.00000 115 -7.5269 2.00000 116 -7.4889 2.00000 117 -7.4572 2.00000 118 -7.4454 2.00000 119 -7.4422 2.00000 120 -7.3933 2.00000 121 -7.3551 2.00000 122 -7.3387 2.00000 123 -7.3256 2.00000 124 -7.2500 2.00000 125 -7.0042 2.00000 126 -6.9489 2.00000 127 -6.8308 2.00000 128 -6.7833 2.00000 129 -6.6856 2.00000 130 -6.6757 2.00000 131 -6.5865 2.00000 132 -6.5705 2.00000 133 -6.5215 2.00000 134 -6.4592 2.00000 135 -6.4359 2.00000 136 -6.3807 2.00000 137 -6.3194 2.00000 138 -6.2939 2.00000 139 -6.2863 2.00000 140 -6.2677 2.00000 141 -6.2545 2.00000 142 -6.1458 2.00000 143 -6.1182 2.00000 144 -6.1164 2.00000 145 -5.9428 2.00000 146 -5.9392 2.00000 147 -5.7705 2.00000 148 -5.6985 2.00000 149 -5.6106 2.00000 150 -5.5813 2.00000 151 -5.4060 2.00000 152 -5.3042 2.00000 153 -5.2536 2.00000 154 -5.2530 2.00000 155 -4.9783 2.00000 156 -4.9027 2.00000 157 -4.8126 2.00000 158 -4.7044 2.00000 159 -4.6394 2.00000 160 -4.5813 2.00000 161 -4.4782 2.00000 162 -4.4137 2.00000 163 -4.4118 2.00000 164 -4.3040 2.00000 165 -4.2472 2.00000 166 -4.1599 2.00000 167 -4.1246 2.00000 168 -3.9820 2.00000 169 -3.8986 2.00000 170 -3.8407 2.00000 171 -3.6270 2.00000 172 -3.5618 2.00000 173 -3.5399 2.00000 174 -3.5034 2.00000 175 -3.4558 2.00000 176 -3.4095 2.00000 177 -3.3985 2.00000 178 -3.3712 2.00000 179 -3.3688 2.00000 180 -3.3315 2.00000 181 -3.1881 2.00000 182 -3.1775 2.00000 183 -3.1636 2.00000 184 -3.1437 2.00000 185 -3.1309 2.00000 186 -3.1056 2.00000 187 -3.0698 2.00000 188 -3.0686 2.00000 189 -3.0666 2.00000 190 -3.0612 2.00000 191 -3.0322 2.00000 192 -2.9729 2.00000 193 -2.9722 2.00000 194 -2.9405 2.00000 195 -2.8840 2.00000 196 -2.8444 2.00000 197 -2.8148 2.00000 198 -2.8031 2.00000 199 -2.8015 2.00000 200 -2.7288 2.00000 201 -2.6862 2.00000 202 -2.6631 2.00000 203 -2.6065 2.00000 204 -2.6044 2.00000 205 -2.5872 2.00000 206 -2.5512 2.00000 207 -2.5211 2.00000 208 -2.5173 2.00000 209 -2.4375 2.00000 210 -2.4251 2.00000 211 -2.3817 2.00000 212 -2.3769 2.00000 213 -2.2635 2.00000 214 -2.2331 2.00000 215 -2.2304 2.00000 216 -2.2202 2.00000 217 -2.1871 2.00000 218 -2.1389 2.00000 219 -2.0983 2.00000 220 -2.0392 2.00000 221 -2.0186 2.00000 222 -2.0013 2.00000 223 -1.8586 2.00000 224 -1.8063 2.00000 225 -1.8043 2.00000 226 -1.7877 2.00000 227 -1.7838 2.00000 228 -1.7554 2.00000 229 -1.6679 2.00000 230 -1.6631 2.00000 231 -1.5990 2.00000 232 -1.5748 2.00000 233 -1.5674 2.00000 234 -1.5540 2.00000 235 -1.5382 2.00000 236 -1.4899 2.00000 237 -1.4805 2.00000 238 -1.4770 2.00000 239 -1.3700 2.00000 240 -1.3338 2.00000 241 -1.3277 2.00000 242 -1.3200 2.00000 243 -1.2313 2.00000 244 -1.2146 2.00000 245 -1.1510 2.00000 246 -1.1312 2.00000 247 -1.1040 2.00000 248 -1.1039 2.00000 249 -1.0843 2.00000 250 -1.0271 2.00000 251 -1.0207 2.00000 252 -1.0094 2.00000 253 -0.9889 2.00000 254 -0.9511 2.00000 255 -0.9470 2.00000 256 -0.9327 2.00000 257 -0.9067 2.00000 258 -0.8897 2.00000 259 -0.8857 2.00000 260 -0.8835 2.00000 261 -0.8504 2.00000 262 -0.7976 2.00000 263 -0.7950 2.00000 264 -0.7844 2.00000 265 -0.7813 2.00000 266 -0.7694 2.00000 267 -0.7412 2.00000 268 -0.7411 2.00000 269 -0.7159 2.00000 270 -0.7105 2.00000 271 -0.7010 2.00000 272 -0.6717 2.00000 273 -0.6544 2.00000 274 -0.5980 2.00000 275 -0.5468 2.00000 276 -0.5373 2.00000 277 -0.5308 2.00000 278 -0.5233 2.00000 279 -0.4762 2.00000 280 -0.4542 2.00000 281 5.0695 0.00000 282 5.1262 0.00000 283 5.8616 0.00000 284 6.0037 0.00000 285 6.1645 0.00000 286 6.1736 0.00000 287 6.5739 0.00000 288 6.7031 0.00000 289 6.7265 0.00000 290 6.9664 0.00000 291 6.9870 0.00000 292 7.0490 0.00000 293 7.1007 0.00000 294 7.1100 0.00000 295 7.3328 0.00000 296 7.3609 0.00000 297 7.3624 0.00000 298 7.5028 0.00000 299 7.5127 0.00000 300 7.5741 0.00000 301 7.5868 0.00000 302 7.6529 0.00000 303 7.7155 0.00000 304 7.7600 0.00000 305 7.7807 0.00000 306 7.8134 0.00000 307 7.8812 0.00000 308 7.9230 0.00000 309 8.0017 0.00000 310 8.0422 0.00000 311 8.0604 0.00000 312 8.0836 0.00000 313 8.0851 0.00000 314 8.1064 0.00000 315 8.1098 0.00000 316 8.1821 0.00000 317 8.1990 0.00000 318 8.2530 0.00000 319 8.2764 0.00000 320 8.3929 0.00000 321 8.4240 0.00000 322 8.4253 0.00000 323 8.4426 0.00000 324 8.5114 0.00000 325 8.5278 0.00000 326 8.5349 0.00000 327 8.5859 0.00000 328 8.5867 0.00000 329 8.6055 0.00000 330 8.6852 0.00000 331 8.7248 0.00000 332 8.7447 0.00000 333 8.7575 0.00000 334 8.7752 0.00000 335 8.8492 0.00000 336 8.8697 0.00000 337 8.8882 0.00000 338 8.8931 0.00000 339 8.9396 0.00000 340 8.9744 0.00000 341 9.0165 0.00000 342 9.0229 0.00000 343 9.0588 0.00000 344 9.1313 0.00000 345 9.1488 0.00000 346 9.1544 0.00000 347 9.1605 0.00000 348 9.2170 0.00000 349 9.2456 0.00000 350 9.2932 0.00000 351 9.2958 0.00000 352 9.3122 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9190 2.00000 2 -27.9190 2.00000 3 -27.6468 2.00000 4 -27.6468 2.00000 5 -27.5701 2.00000 6 -27.5700 2.00000 7 -27.5630 2.00000 8 -27.5630 2.00000 9 -23.3189 2.00000 10 -23.3106 2.00000 11 -23.2517 2.00000 12 -23.2468 2.00000 13 -23.1448 2.00000 14 -23.1363 2.00000 15 -23.0831 2.00000 16 -23.0783 2.00000 17 -20.6470 2.00000 18 -20.6448 2.00000 19 -20.2750 2.00000 20 -20.2726 2.00000 21 -19.8211 2.00000 22 -19.8196 2.00000 23 -19.7316 2.00000 24 -19.7309 2.00000 25 -19.7191 2.00000 26 -19.7110 2.00000 27 -19.6919 2.00000 28 -19.6832 2.00000 29 -19.6608 2.00000 30 -19.6300 2.00000 31 -19.6171 2.00000 32 -19.6020 2.00000 33 -19.5887 2.00000 34 -19.5644 2.00000 35 -19.4913 2.00000 36 -19.4086 2.00000 37 -19.3624 2.00000 38 -19.3001 2.00000 39 -19.1333 2.00000 40 -19.1169 2.00000 41 -19.1016 2.00000 42 -19.0990 2.00000 43 -19.0710 2.00000 44 -19.0493 2.00000 45 -19.0466 2.00000 46 -19.0448 2.00000 47 -19.0171 2.00000 48 -18.9949 2.00000 49 -18.9822 2.00000 50 -18.9743 2.00000 51 -18.9541 2.00000 52 -18.9496 2.00000 53 -18.9276 2.00000 54 -18.9059 2.00000 55 -18.8616 2.00000 56 -18.8552 2.00000 57 -18.8237 2.00000 58 -18.8214 2.00000 59 -18.7997 2.00000 60 -18.7927 2.00000 61 -18.7499 2.00000 62 -18.7439 2.00000 63 -13.4141 2.00000 64 -13.4134 2.00000 65 -13.0001 2.00000 66 -12.9997 2.00000 67 -12.9743 2.00000 68 -12.9743 2.00000 69 -12.8475 2.00000 70 -12.8470 2.00000 71 -11.4512 2.00000 72 -11.4507 2.00000 73 -11.4239 2.00000 74 -11.4228 2.00000 75 -11.3979 2.00000 76 -11.3974 2.00000 77 -11.1833 2.00000 78 -11.1831 2.00000 79 -11.1751 2.00000 80 -11.1748 2.00000 81 -11.1596 2.00000 82 -11.1584 2.00000 83 -11.1491 2.00000 84 -11.1477 2.00000 85 -11.1161 2.00000 86 -11.1160 2.00000 87 -11.0841 2.00000 88 -11.0837 2.00000 89 -11.0760 2.00000 90 -11.0758 2.00000 91 -11.0703 2.00000 92 -11.0702 2.00000 93 -11.0527 2.00000 94 -11.0523 2.00000 95 -9.3450 2.00000 96 -9.1431 2.00000 97 -9.1360 2.00000 98 -9.1082 2.00000 99 -8.9262 2.00000 100 -8.9222 2.00000 101 -8.9062 2.00000 102 -8.7376 2.00000 103 -8.5266 2.00000 104 -8.5156 2.00000 105 -8.2522 2.00000 106 -8.2485 2.00000 107 -7.8217 2.00000 108 -7.8201 2.00000 109 -7.7381 2.00000 110 -7.7342 2.00000 111 -7.6183 2.00000 112 -7.6051 2.00000 113 -7.5656 2.00000 114 -7.5215 2.00000 115 -7.5129 2.00000 116 -7.4723 2.00000 117 -7.4672 2.00000 118 -7.4419 2.00000 119 -7.4343 2.00000 120 -7.4195 2.00000 121 -7.3696 2.00000 122 -7.3408 2.00000 123 -7.3295 2.00000 124 -7.2400 2.00000 125 -7.0077 2.00000 126 -6.9697 2.00000 127 -6.8256 2.00000 128 -6.7813 2.00000 129 -6.6776 2.00000 130 -6.6295 2.00000 131 -6.5997 2.00000 132 -6.5888 2.00000 133 -6.4964 2.00000 134 -6.4890 2.00000 135 -6.4436 2.00000 136 -6.3939 2.00000 137 -6.3088 2.00000 138 -6.3011 2.00000 139 -6.2956 2.00000 140 -6.2576 2.00000 141 -6.2156 2.00000 142 -6.1473 2.00000 143 -6.1425 2.00000 144 -6.1168 2.00000 145 -5.9598 2.00000 146 -5.9239 2.00000 147 -5.7486 2.00000 148 -5.7172 2.00000 149 -5.6095 2.00000 150 -5.5647 2.00000 151 -5.4057 2.00000 152 -5.3066 2.00000 153 -5.2729 2.00000 154 -5.2511 2.00000 155 -4.9440 2.00000 156 -4.9415 2.00000 157 -4.7795 2.00000 158 -4.7344 2.00000 159 -4.6556 2.00000 160 -4.5133 2.00000 161 -4.4800 2.00000 162 -4.4757 2.00000 163 -4.4010 2.00000 164 -4.3108 2.00000 165 -4.2465 2.00000 166 -4.1604 2.00000 167 -4.1183 2.00000 168 -3.9893 2.00000 169 -3.8961 2.00000 170 -3.8458 2.00000 171 -3.6265 2.00000 172 -3.5684 2.00000 173 -3.5676 2.00000 174 -3.4468 2.00000 175 -3.4394 2.00000 176 -3.4326 2.00000 177 -3.4030 2.00000 178 -3.3817 2.00000 179 -3.3677 2.00000 180 -3.3247 2.00000 181 -3.1860 2.00000 182 -3.1774 2.00000 183 -3.1512 2.00000 184 -3.1314 2.00000 185 -3.1196 2.00000 186 -3.0923 2.00000 187 -3.0922 2.00000 188 -3.0722 2.00000 189 -3.0585 2.00000 190 -3.0569 2.00000 191 -3.0529 2.00000 192 -3.0068 2.00000 193 -2.9969 2.00000 194 -2.8971 2.00000 195 -2.8524 2.00000 196 -2.8492 2.00000 197 -2.8264 2.00000 198 -2.8004 2.00000 199 -2.7623 2.00000 200 -2.7337 2.00000 201 -2.6736 2.00000 202 -2.6693 2.00000 203 -2.6526 2.00000 204 -2.6271 2.00000 205 -2.5858 2.00000 206 -2.5640 2.00000 207 -2.5387 2.00000 208 -2.5338 2.00000 209 -2.3961 2.00000 210 -2.3830 2.00000 211 -2.3769 2.00000 212 -2.3127 2.00000 213 -2.3120 2.00000 214 -2.2553 2.00000 215 -2.2434 2.00000 216 -2.2264 2.00000 217 -2.1594 2.00000 218 -2.1542 2.00000 219 -2.1144 2.00000 220 -2.0550 2.00000 221 -2.0154 2.00000 222 -1.9811 2.00000 223 -1.8679 2.00000 224 -1.8140 2.00000 225 -1.8053 2.00000 226 -1.7974 2.00000 227 -1.7804 2.00000 228 -1.7554 2.00000 229 -1.6781 2.00000 230 -1.6389 2.00000 231 -1.6073 2.00000 232 -1.5744 2.00000 233 -1.5743 2.00000 234 -1.5416 2.00000 235 -1.5140 2.00000 236 -1.5037 2.00000 237 -1.4842 2.00000 238 -1.4816 2.00000 239 -1.3531 2.00000 240 -1.3473 2.00000 241 -1.3399 2.00000 242 -1.3192 2.00000 243 -1.2289 2.00000 244 -1.2268 2.00000 245 -1.1718 2.00000 246 -1.1323 2.00000 247 -1.0982 2.00000 248 -1.0725 2.00000 249 -1.0462 2.00000 250 -1.0389 2.00000 251 -1.0366 2.00000 252 -1.0093 2.00000 253 -1.0051 2.00000 254 -0.9817 2.00000 255 -0.9319 2.00000 256 -0.9165 2.00000 257 -0.9069 2.00000 258 -0.8997 2.00000 259 -0.8758 2.00000 260 -0.8525 2.00000 261 -0.8482 2.00000 262 -0.8134 2.00000 263 -0.8005 2.00000 264 -0.7808 2.00000 265 -0.7729 2.00000 266 -0.7674 2.00000 267 -0.7529 2.00000 268 -0.7326 2.00000 269 -0.7070 2.00000 270 -0.7033 2.00000 271 -0.6955 2.00000 272 -0.6938 2.00000 273 -0.6405 2.00000 274 -0.6337 2.00000 275 -0.5765 2.00000 276 -0.5387 2.00000 277 -0.5100 2.00000 278 -0.5030 2.00000 279 -0.4718 2.00000 280 -0.4702 2.00000 281 5.1894 0.00000 282 5.2380 0.00000 283 5.6420 0.00000 284 5.7660 0.00000 285 6.3058 0.00000 286 6.3489 0.00000 287 6.4142 0.00000 288 6.4756 0.00000 289 6.8182 0.00000 290 6.8853 0.00000 291 6.9726 0.00000 292 7.0959 0.00000 293 7.1923 0.00000 294 7.2939 0.00000 295 7.3249 0.00000 296 7.3858 0.00000 297 7.4092 0.00000 298 7.4623 0.00000 299 7.5083 0.00000 300 7.6107 0.00000 301 7.6149 0.00000 302 7.6151 0.00000 303 7.6993 0.00000 304 7.8099 0.00000 305 7.8210 0.00000 306 7.8563 0.00000 307 7.9080 0.00000 308 7.9580 0.00000 309 7.9763 0.00000 310 8.0006 0.00000 311 8.0507 0.00000 312 8.0913 0.00000 313 8.1009 0.00000 314 8.1315 0.00000 315 8.1507 0.00000 316 8.1837 0.00000 317 8.2059 0.00000 318 8.2365 0.00000 319 8.2645 0.00000 320 8.2890 0.00000 321 8.3425 0.00000 322 8.3546 0.00000 323 8.3882 0.00000 324 8.5069 0.00000 325 8.5092 0.00000 326 8.5231 0.00000 327 8.5514 0.00000 328 8.5974 0.00000 329 8.6791 0.00000 330 8.6961 0.00000 331 8.7091 0.00000 332 8.7408 0.00000 333 8.7531 0.00000 334 8.8168 0.00000 335 8.8308 0.00000 336 8.8709 0.00000 337 8.8733 0.00000 338 8.8997 0.00000 339 8.9309 0.00000 340 8.9580 0.00000 341 9.0072 0.00000 342 9.0510 0.00000 343 9.0893 0.00000 344 9.0931 0.00000 345 9.1288 0.00000 346 9.1517 0.00000 347 9.2067 0.00000 348 9.2232 0.00000 349 9.2597 0.00000 350 9.2980 0.00000 351 9.3232 0.00000 352 9.3564 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9190 2.00000 2 -27.9190 2.00000 3 -27.6469 2.00000 4 -27.6468 2.00000 5 -27.5701 2.00000 6 -27.5700 2.00000 7 -27.5631 2.00000 8 -27.5630 2.00000 9 -23.3179 2.00000 10 -23.3116 2.00000 11 -23.2528 2.00000 12 -23.2457 2.00000 13 -23.1454 2.00000 14 -23.1356 2.00000 15 -23.0825 2.00000 16 -23.0790 2.00000 17 -20.6469 2.00000 18 -20.6448 2.00000 19 -20.2750 2.00000 20 -20.2726 2.00000 21 -19.8226 2.00000 22 -19.8190 2.00000 23 -19.7314 2.00000 24 -19.7294 2.00000 25 -19.7154 2.00000 26 -19.7058 2.00000 27 -19.6921 2.00000 28 -19.6838 2.00000 29 -19.6799 2.00000 30 -19.6172 2.00000 31 -19.6135 2.00000 32 -19.6071 2.00000 33 -19.5934 2.00000 34 -19.5571 2.00000 35 -19.4952 2.00000 36 -19.4097 2.00000 37 -19.3625 2.00000 38 -19.2986 2.00000 39 -19.1316 2.00000 40 -19.1211 2.00000 41 -19.1038 2.00000 42 -19.0981 2.00000 43 -19.0692 2.00000 44 -19.0506 2.00000 45 -19.0432 2.00000 46 -19.0427 2.00000 47 -19.0174 2.00000 48 -19.0019 2.00000 49 -18.9753 2.00000 50 -18.9741 2.00000 51 -18.9545 2.00000 52 -18.9498 2.00000 53 -18.9287 2.00000 54 -18.9058 2.00000 55 -18.8634 2.00000 56 -18.8553 2.00000 57 -18.8228 2.00000 58 -18.8210 2.00000 59 -18.7987 2.00000 60 -18.7938 2.00000 61 -18.7506 2.00000 62 -18.7433 2.00000 63 -13.4145 2.00000 64 -13.4130 2.00000 65 -13.0008 2.00000 66 -12.9990 2.00000 67 -12.9753 2.00000 68 -12.9730 2.00000 69 -12.8486 2.00000 70 -12.8458 2.00000 71 -11.4512 2.00000 72 -11.4509 2.00000 73 -11.4252 2.00000 74 -11.4214 2.00000 75 -11.3978 2.00000 76 -11.3976 2.00000 77 -11.1853 2.00000 78 -11.1797 2.00000 79 -11.1753 2.00000 80 -11.1737 2.00000 81 -11.1645 2.00000 82 -11.1545 2.00000 83 -11.1543 2.00000 84 -11.1437 2.00000 85 -11.1173 2.00000 86 -11.1161 2.00000 87 -11.0852 2.00000 88 -11.0816 2.00000 89 -11.0793 2.00000 90 -11.0740 2.00000 91 -11.0729 2.00000 92 -11.0669 2.00000 93 -11.0535 2.00000 94 -11.0515 2.00000 95 -9.3476 2.00000 96 -9.1352 2.00000 97 -9.1278 2.00000 98 -9.0926 2.00000 99 -8.9831 2.00000 100 -8.9189 2.00000 101 -8.8859 2.00000 102 -8.7307 2.00000 103 -8.5275 2.00000 104 -8.5170 2.00000 105 -8.2518 2.00000 106 -8.2479 2.00000 107 -7.8260 2.00000 108 -7.8160 2.00000 109 -7.7437 2.00000 110 -7.7111 2.00000 111 -7.6207 2.00000 112 -7.5892 2.00000 113 -7.5635 2.00000 114 -7.5318 2.00000 115 -7.5270 2.00000 116 -7.4804 2.00000 117 -7.4693 2.00000 118 -7.4306 2.00000 119 -7.4230 2.00000 120 -7.4179 2.00000 121 -7.3971 2.00000 122 -7.3853 2.00000 123 -7.3155 2.00000 124 -7.2228 2.00000 125 -6.9761 2.00000 126 -6.9738 2.00000 127 -6.8097 2.00000 128 -6.7581 2.00000 129 -6.6999 2.00000 130 -6.6944 2.00000 131 -6.5892 2.00000 132 -6.5486 2.00000 133 -6.5271 2.00000 134 -6.4795 2.00000 135 -6.4630 2.00000 136 -6.3840 2.00000 137 -6.2983 2.00000 138 -6.2926 2.00000 139 -6.2923 2.00000 140 -6.2530 2.00000 141 -6.2080 2.00000 142 -6.1868 2.00000 143 -6.1177 2.00000 144 -6.1164 2.00000 145 -5.9807 2.00000 146 -5.8985 2.00000 147 -5.7392 2.00000 148 -5.7339 2.00000 149 -5.6076 2.00000 150 -5.5516 2.00000 151 -5.4059 2.00000 152 -5.3109 2.00000 153 -5.3051 2.00000 154 -5.2199 2.00000 155 -4.9670 2.00000 156 -4.9249 2.00000 157 -4.7886 2.00000 158 -4.7054 2.00000 159 -4.6891 2.00000 160 -4.4738 2.00000 161 -4.4735 2.00000 162 -4.4531 2.00000 163 -4.4509 2.00000 164 -4.3345 2.00000 165 -4.2417 2.00000 166 -4.1669 2.00000 167 -4.1348 2.00000 168 -3.9759 2.00000 169 -3.8805 2.00000 170 -3.8354 2.00000 171 -3.6337 2.00000 172 -3.6335 2.00000 173 -3.5072 2.00000 174 -3.4434 2.00000 175 -3.4391 2.00000 176 -3.4238 2.00000 177 -3.4216 2.00000 178 -3.3846 2.00000 179 -3.3691 2.00000 180 -3.3355 2.00000 181 -3.1654 2.00000 182 -3.1498 2.00000 183 -3.1461 2.00000 184 -3.1402 2.00000 185 -3.1181 2.00000 186 -3.1158 2.00000 187 -3.0647 2.00000 188 -3.0550 2.00000 189 -3.0549 2.00000 190 -3.0402 2.00000 191 -3.0203 2.00000 192 -3.0027 2.00000 193 -3.0018 2.00000 194 -2.9640 2.00000 195 -2.9115 2.00000 196 -2.8470 2.00000 197 -2.8219 2.00000 198 -2.7659 2.00000 199 -2.7469 2.00000 200 -2.7385 2.00000 201 -2.6531 2.00000 202 -2.6465 2.00000 203 -2.6388 2.00000 204 -2.6327 2.00000 205 -2.6225 2.00000 206 -2.5473 2.00000 207 -2.5426 2.00000 208 -2.5249 2.00000 209 -2.4289 2.00000 210 -2.4019 2.00000 211 -2.3915 2.00000 212 -2.3189 2.00000 213 -2.2996 2.00000 214 -2.2713 2.00000 215 -2.2442 2.00000 216 -2.2020 2.00000 217 -2.1580 2.00000 218 -2.1523 2.00000 219 -2.1094 2.00000 220 -2.0447 2.00000 221 -2.0154 2.00000 222 -2.0014 2.00000 223 -1.8629 2.00000 224 -1.8291 2.00000 225 -1.8137 2.00000 226 -1.7957 2.00000 227 -1.7769 2.00000 228 -1.7465 2.00000 229 -1.6766 2.00000 230 -1.6316 2.00000 231 -1.6014 2.00000 232 -1.5837 2.00000 233 -1.5669 2.00000 234 -1.5530 2.00000 235 -1.5134 2.00000 236 -1.4922 2.00000 237 -1.4903 2.00000 238 -1.4716 2.00000 239 -1.3673 2.00000 240 -1.3475 2.00000 241 -1.3454 2.00000 242 -1.3204 2.00000 243 -1.2621 2.00000 244 -1.2281 2.00000 245 -1.1525 2.00000 246 -1.1306 2.00000 247 -1.0738 2.00000 248 -1.0676 2.00000 249 -1.0453 2.00000 250 -1.0394 2.00000 251 -1.0283 2.00000 252 -1.0261 2.00000 253 -1.0195 2.00000 254 -0.9572 2.00000 255 -0.9323 2.00000 256 -0.9242 2.00000 257 -0.8988 2.00000 258 -0.8792 2.00000 259 -0.8772 2.00000 260 -0.8751 2.00000 261 -0.8383 2.00000 262 -0.8091 2.00000 263 -0.7888 2.00000 264 -0.7875 2.00000 265 -0.7745 2.00000 266 -0.7657 2.00000 267 -0.7630 2.00000 268 -0.7574 2.00000 269 -0.7079 2.00000 270 -0.7050 2.00000 271 -0.6896 2.00000 272 -0.6760 2.00000 273 -0.6440 2.00000 274 -0.6295 2.00000 275 -0.5888 2.00000 276 -0.5498 2.00000 277 -0.5208 2.00000 278 -0.5029 2.00000 279 -0.4734 2.00000 280 -0.4465 2.00000 281 5.2554 0.00000 282 5.2743 0.00000 283 5.7704 0.00000 284 5.8488 0.00000 285 5.8692 0.00000 286 6.1090 0.00000 287 6.5425 0.00000 288 6.6270 0.00000 289 6.7161 0.00000 290 6.8159 0.00000 291 7.0673 0.00000 292 7.1488 0.00000 293 7.2466 0.00000 294 7.2892 0.00000 295 7.3284 0.00000 296 7.3436 0.00000 297 7.4672 0.00000 298 7.4672 0.00000 299 7.5282 0.00000 300 7.5439 0.00000 301 7.6689 0.00000 302 7.7398 0.00000 303 7.7826 0.00000 304 7.8036 0.00000 305 7.8420 0.00000 306 7.8884 0.00000 307 7.9519 0.00000 308 7.9612 0.00000 309 7.9717 0.00000 310 7.9962 0.00000 311 8.0606 0.00000 312 8.0845 0.00000 313 8.1205 0.00000 314 8.1212 0.00000 315 8.1229 0.00000 316 8.1693 0.00000 317 8.2013 0.00000 318 8.2398 0.00000 319 8.2425 0.00000 320 8.2875 0.00000 321 8.2887 0.00000 322 8.3587 0.00000 323 8.3597 0.00000 324 8.3648 0.00000 325 8.4521 0.00000 326 8.6064 0.00000 327 8.6198 0.00000 328 8.6337 0.00000 329 8.6607 0.00000 330 8.6901 0.00000 331 8.7118 0.00000 332 8.7588 0.00000 333 8.7683 0.00000 334 8.7749 0.00000 335 8.7788 0.00000 336 8.8159 0.00000 337 8.8286 0.00000 338 8.8651 0.00000 339 8.8770 0.00000 340 8.9634 0.00000 341 9.0342 0.00000 342 9.0855 0.00000 343 9.1083 0.00000 344 9.1449 0.00000 345 9.1911 0.00000 346 9.2015 0.00000 347 9.2333 0.00000 348 9.2359 0.00000 349 9.2423 0.00000 350 9.2690 0.00000 351 9.3363 0.00000 352 9.3428 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.727 0.167 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.167 -2.171 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.708 0.000 -0.000 -16.463 0.000 -0.000 -0.000 -0.001 0.000 -16.711 0.002 0.000 -16.466 0.002 -0.002 -0.003 -0.000 0.002 -16.709 -0.000 0.002 -16.464 0.000 0.000 -16.463 0.000 -0.000 -16.214 0.000 -0.000 -0.000 -0.001 0.000 -16.466 0.002 0.000 -16.217 0.002 -0.002 -0.003 -0.000 0.002 -16.464 -0.000 0.002 -16.215 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.001 -0.000 0.000 0.000 -0.003 0.000 -0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.009 -0.050 0.000 0.009 0.051 0.000 0.000 0.001 -0.001 0.000 -0.006 0.229 0.000 0.063 0.095 0.000 -0.057 -0.066 0.000 0.000 0.001 0.000 0.000 0.000 0.000 3.399 0.000 0.000 -1.373 0.000 0.000 0.046 0.010 0.000 0.000 0.000 -0.009 0.063 0.000 3.308 0.041 0.000 -1.316 -0.024 0.000 0.000 0.031 -0.010 -0.012 -0.050 0.095 0.000 0.041 3.368 0.000 -0.024 -1.356 0.000 0.000 -0.033 -0.020 0.009 0.000 0.000 -1.373 0.000 0.000 1.358 0.000 0.000 -0.035 -0.009 0.000 0.000 0.000 0.009 -0.057 0.000 -1.316 -0.024 0.000 1.335 0.008 0.000 0.000 -0.026 0.013 0.011 0.051 -0.066 0.000 -0.024 -1.356 0.000 0.008 1.354 0.000 0.000 0.026 0.018 -0.004 0.000 0.000 0.046 0.000 0.000 -0.035 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.031 -0.033 0.000 -0.026 0.026 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.010 -0.020 0.000 0.013 0.018 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.012 0.009 0.000 0.011 -0.004 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985349 Edisp (eV): -12.33575 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.10182 1156.10182 1156.10182 Ewald -5144.28730 -7917.01981 -7971.82013 -0.00000 0.00000 285.15571 Hartree 5837.63424 3988.47406 4208.65363 -0.00002 0.00002 240.35879 E(xc) -2508.59818 -2514.16030 -2514.66630 0.00015 0.00001 0.59014 Local -8892.05535 -4494.26953 -4684.79314 0.00177 -0.00000 -534.40187 n-local -687.00957 -693.18659 -698.01060 -0.01177 -0.00079 -0.20958 augment 152.59946 166.38344 166.73041 -0.00021 -0.00004 1.36340 Kinetic 10099.99321 10324.27599 10354.42448 0.06193 0.00620 6.92668 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.94296 -13.08263 -14.04626 -0.00000 0.00000 0.04385 ------------------------------------------------------------------------------------- Total 1.43537 3.51644 2.57391 0.00000 0.00000 -0.17288 in kB 1.53973 3.77212 2.76105 0.00000 0.00000 -0.18545 external pressure = 2.69 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.58 direct lattice vectors reciprocal lattice vectors 19.398323350 0.000000000 0.062645965 0.051537216 -0.060755031 0.004220700 9.699161675 8.229771124 0.031322983 0.000000000 0.121510062 0.000000000 -0.765994833 0.000000000 9.353244014 -0.000345185 0.000000000 0.106886508 length of vectors 19.398424506 12.720214270 9.384557617 0.079781406 0.121510062 0.106887065 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.142E+03 0.170E-05 0.519E+02 0.141E+03 -.172E-11 -.522E+02 0.123E+01 0.000E+00 0.270E+00 -.680E-02 -.169E-06 0.685E-03 0.142E+03 -.170E-05 -.519E+02 -.141E+03 0.174E-11 0.522E+02 -.123E+01 0.000E+00 -.270E+00 0.680E-02 0.169E-06 -.685E-03 -.144E+03 -.650E-05 0.633E+02 0.143E+03 0.431E-11 -.633E+02 0.107E+01 0.212E-21 -.264E-01 0.770E-02 0.307E-06 -.694E-03 0.144E+03 0.650E-05 -.633E+02 -.143E+03 -.433E-11 0.633E+02 -.107E+01 -.212E-21 0.264E-01 -.770E-02 -.307E-06 0.694E-03 -.341E+02 -.833E+02 -.670E+02 0.336E+02 0.825E+02 0.673E+02 0.501E+00 0.769E+00 -.199E+00 -.171E-02 -.138E-02 0.131E-02 0.341E+02 -.833E+02 0.670E+02 -.336E+02 0.825E+02 -.673E+02 -.501E+00 0.769E+00 0.199E+00 0.171E-02 -.138E-02 -.131E-02 0.341E+02 0.833E+02 0.670E+02 -.336E+02 -.825E+02 -.673E+02 -.501E+00 -.769E+00 0.199E+00 0.171E-02 0.138E-02 -.131E-02 -.341E+02 0.833E+02 -.670E+02 0.336E+02 -.825E+02 0.673E+02 0.501E+00 -.769E+00 -.199E+00 -.171E-02 0.138E-02 0.131E-02 0.130E-13 -.142E-13 -.285E-11 -.262E-13 -.175E-13 0.252E-13 0.620E-24 0.000E+00 0.000E+00 0.435E-12 -.664E-12 0.346E-12 -.316E-13 0.510E-13 0.207E-13 0.179E-13 0.765E-14 0.101E-13 0.439E-24 0.000E+00 0.414E-24 0.510E-12 0.630E-12 -.115E-11 -.338E-13 -.119E-13 -.346E-13 -.389E-15 -.113E-13 -.586E-14 0.000E+00 0.000E+00 -.414E-24 -.832E-12 0.568E-12 0.171E-11 -.782E-12 -.159E-12 0.216E-11 0.711E-14 -.133E-13 -.120E-13 -.129E-25 0.000E+00 0.207E-24 -.190E-12 -.115E-12 0.133E-12 0.992E+00 0.360E+01 -.122E+01 -.112E+01 -.312E+01 0.896E+00 0.799E-01 -.719E+00 0.436E+00 -.106E-03 0.211E-02 0.263E-04 -.992E+00 0.360E+01 0.122E+01 0.112E+01 -.312E+01 -.896E+00 -.799E-01 -.719E+00 -.436E+00 0.106E-03 0.211E-02 -.263E-04 -.992E+00 -.360E+01 0.122E+01 0.112E+01 0.312E+01 -.896E+00 -.799E-01 0.719E+00 -.436E+00 0.106E-03 -.211E-02 -.263E-04 0.992E+00 -.360E+01 -.122E+01 -.112E+01 0.312E+01 0.896E+00 0.799E-01 0.719E+00 0.436E+00 -.106E-03 -.211E-02 0.263E-04 -.510E+02 -.356E+01 -.177E+01 0.498E+02 0.202E+01 0.106E+01 0.132E+01 0.169E+01 0.758E+00 -.195E-02 0.574E-03 -.601E-03 0.510E+02 -.356E+01 0.177E+01 -.498E+02 0.202E+01 -.106E+01 -.132E+01 0.169E+01 -.758E+00 0.195E-02 0.575E-03 0.601E-03 0.510E+02 0.356E+01 0.177E+01 -.498E+02 -.202E+01 -.106E+01 -.132E+01 -.169E+01 -.758E+00 0.195E-02 -.574E-03 0.601E-03 -.510E+02 0.356E+01 -.177E+01 0.498E+02 -.202E+01 0.106E+01 0.132E+01 -.169E+01 0.758E+00 -.195E-02 -.575E-03 -.601E-03 0.548E+02 0.518E+01 0.624E+01 -.569E+02 -.421E+01 -.513E+01 0.203E+01 -.787E+00 -.119E+01 -.153E-02 0.851E-02 0.131E-02 -.548E+02 0.518E+01 -.624E+01 0.569E+02 -.421E+01 0.513E+01 -.203E+01 -.787E+00 0.119E+01 0.154E-02 0.851E-02 -.131E-02 -.548E+02 -.518E+01 -.624E+01 0.569E+02 0.421E+01 0.513E+01 -.203E+01 0.787E+00 0.119E+01 0.153E-02 -.851E-02 -.131E-02 0.548E+02 -.518E+01 0.624E+01 -.569E+02 0.421E+01 -.513E+01 0.203E+01 0.787E+00 -.119E+01 -.154E-02 -.851E-02 0.131E-02 0.734E+01 -.689E-05 -.561E+02 -.764E+01 0.129E-11 0.564E+02 0.295E+00 0.000E+00 -.285E+00 0.496E-02 0.200E-06 0.639E-03 -.734E+01 0.689E-05 0.561E+02 0.764E+01 -.132E-11 -.564E+02 -.295E+00 0.000E+00 0.285E+00 -.496E-02 -.200E-06 -.639E-03 0.400E+01 0.882E-06 0.752E+02 -.408E+01 -.114E-11 -.758E+02 0.784E-01 0.000E+00 0.563E+00 0.484E-02 0.131E-06 0.640E-03 -.400E+01 -.882E-06 -.752E+02 0.408E+01 0.127E-11 0.758E+02 -.784E-01 0.000E+00 -.563E+00 -.484E-02 -.131E-06 -.640E-03 0.121E+02 -.768E+02 0.325E+02 -.122E+02 0.770E+02 -.329E+02 0.955E-01 -.157E+00 0.380E+00 0.375E-04 -.109E-02 0.148E-02 -.121E+02 -.768E+02 -.325E+02 0.122E+02 0.770E+02 0.329E+02 -.955E-01 -.157E+00 -.380E+00 -.374E-04 -.109E-02 -.148E-02 -.121E+02 0.768E+02 -.325E+02 0.122E+02 -.770E+02 0.329E+02 -.955E-01 0.157E+00 -.380E+00 -.375E-04 0.109E-02 -.148E-02 0.121E+02 0.768E+02 0.325E+02 -.122E+02 -.770E+02 -.329E+02 0.955E-01 0.157E+00 0.380E+00 0.374E-04 0.109E-02 0.148E-02 0.155E+02 -.190E+03 0.116E+03 -.262E+02 0.225E+03 -.138E+03 0.108E+02 -.342E+02 0.221E+02 -.171E-02 0.516E-02 -.918E-03 -.155E+02 -.190E+03 -.116E+03 0.262E+02 0.225E+03 0.138E+03 -.108E+02 -.342E+02 -.221E+02 0.171E-02 0.516E-02 0.918E-03 -.155E+02 0.190E+03 -.116E+03 0.262E+02 -.225E+03 0.138E+03 -.108E+02 0.342E+02 -.221E+02 0.171E-02 -.516E-02 0.918E-03 0.155E+02 0.190E+03 0.116E+03 -.262E+02 -.225E+03 -.138E+03 0.108E+02 0.342E+02 0.221E+02 -.171E-02 -.516E-02 -.918E-03 0.107E+02 0.197E+03 0.123E+03 -.203E+02 -.231E+03 -.148E+03 0.964E+01 0.343E+02 0.256E+02 -.990E-03 0.770E-02 -.847E-03 -.107E+02 0.197E+03 -.123E+03 0.203E+02 -.231E+03 0.148E+03 -.964E+01 0.343E+02 -.256E+02 0.990E-03 0.770E-02 0.847E-03 -.107E+02 -.197E+03 -.123E+03 0.203E+02 0.231E+03 0.148E+03 -.964E+01 -.343E+02 -.256E+02 0.990E-03 -.770E-02 0.847E-03 0.107E+02 -.197E+03 0.123E+03 -.203E+02 0.231E+03 -.148E+03 0.964E+01 -.343E+02 0.256E+02 -.990E-03 -.770E-02 -.847E-03 0.295E+02 0.250E+02 -.216E+03 -.416E+02 -.297E+02 0.256E+03 0.121E+02 0.472E+01 -.393E+02 -.998E-03 0.709E-02 -.125E-03 -.295E+02 0.250E+02 0.216E+03 0.416E+02 -.297E+02 -.256E+03 -.121E+02 0.472E+01 0.393E+02 0.998E-03 0.709E-02 0.125E-03 -.295E+02 -.250E+02 0.216E+03 0.416E+02 0.297E+02 -.256E+03 -.121E+02 -.472E+01 0.393E+02 0.998E-03 -.709E-02 0.125E-03 0.295E+02 -.250E+02 -.216E+03 -.416E+02 0.297E+02 0.256E+03 0.121E+02 -.472E+01 -.393E+02 -.998E-03 -.709E-02 -.125E-03 -.655E+01 -.207E+03 0.885E+02 -.138E+01 0.242E+03 -.104E+03 0.808E+01 -.357E+02 0.158E+02 -.115E-02 0.503E-03 -.475E-02 0.655E+01 -.207E+03 -.885E+02 0.138E+01 0.242E+03 0.104E+03 -.808E+01 -.357E+02 -.158E+02 0.115E-02 0.503E-03 0.475E-02 0.655E+01 0.207E+03 -.885E+02 0.138E+01 -.242E+03 0.104E+03 -.808E+01 0.357E+02 -.158E+02 0.115E-02 -.503E-03 0.475E-02 -.655E+01 0.207E+03 0.885E+02 -.138E+01 -.242E+03 -.104E+03 0.808E+01 0.357E+02 0.158E+02 -.115E-02 -.503E-03 -.475E-02 0.111E+02 0.201E+03 0.102E+03 -.208E+02 -.236E+03 -.118E+03 0.975E+01 0.343E+02 0.167E+02 -.115E-03 0.364E-03 -.171E-02 -.111E+02 0.201E+03 -.102E+03 0.208E+02 -.236E+03 0.118E+03 -.975E+01 0.343E+02 -.167E+02 0.115E-03 0.364E-03 0.171E-02 -.111E+02 -.201E+03 -.102E+03 0.208E+02 0.236E+03 0.118E+03 -.975E+01 -.343E+02 -.167E+02 0.115E-03 -.364E-03 0.171E-02 0.111E+02 -.201E+03 0.102E+03 -.208E+02 0.236E+03 -.118E+03 0.975E+01 -.343E+02 0.167E+02 -.115E-03 -.364E-03 -.171E-02 0.209E+02 -.164E+02 -.210E+03 -.328E+02 0.206E+02 0.247E+03 0.120E+02 -.422E+01 -.369E+02 0.520E-03 0.552E-02 0.204E-02 -.209E+02 -.164E+02 0.210E+03 0.328E+02 0.206E+02 -.247E+03 -.120E+02 -.422E+01 0.369E+02 -.519E-03 0.552E-02 -.204E-02 -.209E+02 0.164E+02 0.210E+03 0.328E+02 -.206E+02 -.247E+03 -.120E+02 0.422E+01 0.369E+02 -.520E-03 -.552E-02 -.204E-02 0.209E+02 0.164E+02 -.210E+03 -.328E+02 -.206E+02 0.247E+03 0.120E+02 0.422E+01 -.369E+02 0.519E-03 -.552E-02 0.204E-02 -.241E+03 -.479E+02 -.102E+02 0.281E+03 0.541E+02 0.141E+02 -.400E+02 -.616E+01 -.396E+01 0.324E-03 0.650E-03 0.185E-03 0.241E+03 -.479E+02 0.102E+02 -.281E+03 0.541E+02 -.141E+02 0.400E+02 -.616E+01 0.396E+01 -.324E-03 0.650E-03 -.185E-03 0.241E+03 0.479E+02 0.102E+02 -.281E+03 -.541E+02 -.141E+02 0.400E+02 0.616E+01 0.396E+01 -.324E-03 -.650E-03 -.185E-03 -.241E+03 0.479E+02 -.102E+02 0.281E+03 -.541E+02 0.141E+02 -.400E+02 0.616E+01 -.396E+01 0.324E-03 -.650E-03 0.185E-03 -.275E+03 0.184E+02 0.293E+01 0.321E+03 -.192E+02 -.202E+01 -.468E+02 0.868E+00 -.903E+00 0.830E-02 0.282E-02 0.452E-04 0.275E+03 0.184E+02 -.293E+01 -.321E+03 -.192E+02 0.202E+01 0.468E+02 0.868E+00 0.903E+00 -.830E-02 0.282E-02 -.451E-04 0.275E+03 -.184E+02 -.293E+01 -.321E+03 0.192E+02 0.202E+01 0.468E+02 -.868E+00 0.903E+00 -.830E-02 -.282E-02 -.452E-04 -.275E+03 -.184E+02 0.293E+01 0.321E+03 0.192E+02 -.202E+01 -.468E+02 -.868E+00 -.903E+00 0.830E-02 -.282E-02 0.451E-04 -.780E+01 -.340E-05 -.102E+03 -.678E+01 0.251E-11 0.679E+02 0.145E+02 0.000E+00 0.345E+02 -.471E-03 0.221E-06 0.364E-02 0.780E+01 0.340E-05 0.102E+03 0.678E+01 -.241E-11 -.679E+02 -.145E+02 0.000E+00 -.345E+02 0.471E-03 -.221E-06 -.364E-02 0.140E+02 -.587E-05 -.911E+02 -.153E+02 -.113E-11 0.574E+02 0.145E+01 0.000E+00 0.340E+02 0.431E-03 -.166E-07 -.367E-02 -.140E+02 0.587E-05 0.911E+02 0.153E+02 0.111E-11 -.574E+02 -.145E+01 0.000E+00 -.340E+02 -.431E-03 0.166E-07 0.367E-02 0.294E+02 0.554E+02 -.553E+00 -.342E+02 -.212E+02 -.722E+01 0.489E+01 -.341E+02 0.790E+01 0.397E-02 0.508E-02 0.203E-02 -.294E+02 0.554E+02 0.553E+00 0.342E+02 -.212E+02 0.722E+01 -.489E+01 -.341E+02 -.790E+01 -.397E-02 0.508E-02 -.203E-02 -.294E+02 -.554E+02 0.553E+00 0.342E+02 0.212E+02 0.722E+01 -.489E+01 0.341E+02 -.790E+01 -.397E-02 -.508E-02 -.203E-02 0.294E+02 -.554E+02 -.553E+00 -.342E+02 0.212E+02 -.722E+01 0.489E+01 0.341E+02 0.790E+01 0.397E-02 -.508E-02 0.203E-02 -.762E+01 -.916E+02 0.126E+03 -.122E+02 0.710E+02 -.154E+03 0.198E+02 0.208E+02 0.280E+02 -.328E-02 0.545E-02 0.844E-02 0.762E+01 -.916E+02 -.126E+03 0.122E+02 0.710E+02 0.154E+03 -.198E+02 0.208E+02 -.280E+02 0.328E-02 0.545E-02 -.844E-02 0.762E+01 0.916E+02 -.126E+03 0.122E+02 -.710E+02 0.154E+03 -.198E+02 -.208E+02 -.280E+02 0.328E-02 -.545E-02 -.844E-02 -.762E+01 0.916E+02 0.126E+03 -.122E+02 -.710E+02 -.154E+03 0.198E+02 -.208E+02 0.280E+02 -.328E-02 -.545E-02 0.844E-02 -.268E+02 0.702E+02 0.123E+03 0.181E+02 -.384E+02 -.146E+03 0.858E+01 -.319E+02 0.239E+02 -.666E-02 0.637E-02 0.859E-02 0.268E+02 0.702E+02 -.123E+03 -.181E+02 -.384E+02 0.146E+03 -.858E+01 -.319E+02 -.239E+02 0.666E-02 0.637E-02 -.859E-02 0.268E+02 -.702E+02 -.123E+03 -.181E+02 0.384E+02 0.146E+03 -.858E+01 0.319E+02 -.239E+02 0.666E-02 -.637E-02 -.859E-02 -.268E+02 -.702E+02 0.123E+03 0.181E+02 0.384E+02 -.146E+03 0.858E+01 0.319E+02 0.239E+02 -.666E-02 -.637E-02 0.859E-02 -.181E+02 0.391E+02 -.362E+02 0.384E+02 -.169E+02 0.503E+02 -.203E+02 -.223E+02 -.142E+02 0.206E-02 0.444E-02 0.179E-02 0.181E+02 0.391E+02 0.362E+02 -.384E+02 -.169E+02 -.503E+02 0.203E+02 -.223E+02 0.142E+02 -.206E-02 0.444E-02 -.179E-02 0.181E+02 -.391E+02 0.362E+02 -.384E+02 0.169E+02 -.503E+02 0.203E+02 0.223E+02 0.142E+02 -.206E-02 -.444E-02 -.179E-02 -.181E+02 -.391E+02 -.362E+02 0.384E+02 0.169E+02 0.503E+02 -.203E+02 0.223E+02 -.142E+02 0.206E-02 -.444E-02 0.179E-02 0.132E+02 0.897E-05 -.534E+02 -.410E+02 -.166E-11 0.331E+02 0.279E+02 0.000E+00 0.203E+02 0.289E-02 -.176E-06 -.547E-04 -.132E+02 -.897E-05 0.534E+02 0.410E+02 0.169E-11 -.331E+02 -.279E+02 0.000E+00 -.203E+02 -.289E-02 0.176E-06 0.547E-04 -.740E+02 -.166E-05 -.342E+02 0.819E+02 0.307E-12 0.355E+02 -.777E+01 0.000E+00 -.120E+01 0.102E-02 0.292E-07 -.593E-04 0.740E+02 0.166E-05 0.342E+02 -.819E+02 -.307E-12 -.355E+02 0.777E+01 0.000E+00 0.120E+01 -.102E-02 -.292E-07 0.593E-04 0.307E+02 -.194E-06 -.896E+02 -.344E+02 0.531E-12 0.970E+02 0.383E+01 0.000E+00 -.733E+01 0.216E-04 0.379E-07 -.373E-03 -.307E+02 0.194E-06 0.896E+02 0.344E+02 -.503E-12 -.970E+02 -.383E+01 0.000E+00 0.733E+01 -.216E-04 -.379E-07 0.373E-03 -.445E+02 -.119E-05 -.349E+02 0.499E+02 -.220E-12 0.370E+02 -.574E+01 0.000E+00 -.225E+01 0.115E-03 -.178E-07 -.715E-03 0.445E+02 0.119E-05 0.349E+02 -.499E+02 0.222E-12 -.370E+02 0.574E+01 0.000E+00 0.225E+01 -.115E-03 0.178E-07 0.715E-03 0.545E+02 -.193E-05 -.823E+02 -.597E+02 -.156E-12 0.885E+02 0.534E+01 0.000E+00 -.630E+01 -.495E-03 -.966E-08 -.432E-03 -.545E+02 0.193E-05 0.823E+02 0.597E+02 0.134E-12 -.885E+02 -.534E+01 0.000E+00 0.630E+01 0.495E-03 0.966E-08 0.432E-03 -.385E+02 0.299E+02 -.454E+02 0.432E+02 -.321E+02 0.502E+02 -.471E+01 0.216E+01 -.479E+01 0.599E-03 0.463E-03 0.236E-03 0.385E+02 0.299E+02 0.454E+02 -.432E+02 -.321E+02 -.502E+02 0.471E+01 0.216E+01 0.479E+01 -.599E-03 0.463E-03 -.236E-03 0.385E+02 -.299E+02 0.454E+02 -.432E+02 0.321E+02 -.502E+02 0.471E+01 -.216E+01 0.479E+01 -.599E-03 -.463E-03 -.236E-03 -.385E+02 -.299E+02 -.454E+02 0.432E+02 0.321E+02 0.502E+02 -.471E+01 -.216E+01 -.479E+01 0.599E-03 -.463E-03 0.236E-03 0.435E+02 0.680E+02 0.216E+02 -.481E+02 -.745E+02 -.237E+02 0.450E+01 0.630E+01 0.210E+01 0.891E-03 0.892E-03 0.189E-03 -.435E+02 0.680E+02 -.216E+02 0.481E+02 -.745E+02 0.237E+02 -.450E+01 0.630E+01 -.210E+01 -.891E-03 0.892E-03 -.189E-03 -.435E+02 -.680E+02 -.216E+02 0.481E+02 0.745E+02 0.237E+02 -.450E+01 -.630E+01 -.210E+01 -.891E-03 -.892E-03 -.189E-03 0.435E+02 -.680E+02 0.216E+02 -.481E+02 0.745E+02 -.237E+02 0.450E+01 -.630E+01 0.210E+01 0.891E-03 -.892E-03 0.189E-03 -.705E+02 -.280E+02 0.192E+02 0.781E+02 0.291E+02 -.199E+02 -.748E+01 -.102E+01 0.723E+00 -.265E-03 0.671E-04 0.702E-03 0.705E+02 -.280E+02 -.192E+02 -.781E+02 0.291E+02 0.199E+02 0.748E+01 -.102E+01 -.723E+00 0.265E-03 0.672E-04 -.702E-03 0.705E+02 0.280E+02 -.192E+02 -.781E+02 -.291E+02 0.199E+02 0.748E+01 0.102E+01 -.723E+00 0.265E-03 -.671E-04 -.702E-03 -.705E+02 0.280E+02 0.192E+02 0.781E+02 -.291E+02 -.199E+02 -.748E+01 0.102E+01 0.723E+00 -.265E-03 -.672E-04 0.702E-03 0.181E+02 -.524E+02 -.229E+02 -.210E+02 0.574E+02 0.285E+02 0.303E+01 -.501E+01 -.560E+01 0.201E-03 -.346E-03 0.390E-03 -.181E+02 -.524E+02 0.229E+02 0.210E+02 0.574E+02 -.285E+02 -.303E+01 -.501E+01 0.560E+01 -.201E-03 -.346E-03 -.390E-03 -.181E+02 0.524E+02 0.229E+02 0.210E+02 -.574E+02 -.285E+02 -.303E+01 0.501E+01 0.560E+01 -.201E-03 0.346E-03 -.390E-03 0.181E+02 0.524E+02 -.229E+02 -.210E+02 -.574E+02 0.285E+02 0.303E+01 0.501E+01 -.560E+01 0.201E-03 0.346E-03 0.390E-03 -.674E+02 0.486E+02 0.205E+02 0.743E+02 -.527E+02 -.211E+02 -.688E+01 0.415E+01 0.623E+00 0.496E-03 0.106E-02 0.589E-03 0.674E+02 0.486E+02 -.205E+02 -.743E+02 -.527E+02 0.211E+02 0.688E+01 0.415E+01 -.623E+00 -.496E-03 0.106E-02 -.589E-03 0.674E+02 -.486E+02 -.205E+02 -.743E+02 0.527E+02 0.211E+02 0.688E+01 -.415E+01 -.623E+00 -.496E-03 -.106E-02 -.589E-03 -.674E+02 -.486E+02 0.205E+02 0.743E+02 0.527E+02 -.211E+02 -.688E+01 -.415E+01 0.623E+00 0.496E-03 -.106E-02 0.589E-03 0.384E+02 0.472E+02 -.148E+02 -.433E+02 -.514E+02 0.194E+02 0.504E+01 0.422E+01 -.467E+01 0.101E-03 0.175E-02 0.239E-03 -.384E+02 0.472E+02 0.148E+02 0.433E+02 -.514E+02 -.194E+02 -.504E+01 0.422E+01 0.467E+01 -.101E-03 0.175E-02 -.239E-03 -.384E+02 -.472E+02 0.148E+02 0.433E+02 0.514E+02 -.194E+02 -.504E+01 -.422E+01 0.467E+01 -.101E-03 -.175E-02 -.239E-03 0.384E+02 -.472E+02 -.148E+02 -.433E+02 0.514E+02 0.194E+02 0.504E+01 -.422E+01 -.467E+01 0.101E-03 -.175E-02 0.239E-03 -.415E+01 0.825E+02 -.187E+01 0.500E+01 -.903E+02 0.113E+01 -.842E+00 0.776E+01 0.772E+00 0.795E-03 0.858E-03 -.940E-05 0.415E+01 0.825E+02 0.187E+01 -.500E+01 -.903E+02 -.113E+01 0.842E+00 0.776E+01 -.772E+00 -.795E-03 0.858E-03 0.940E-05 0.415E+01 -.825E+02 0.187E+01 -.500E+01 0.903E+02 -.113E+01 0.842E+00 -.776E+01 -.772E+00 -.795E-03 -.858E-03 0.940E-05 -.415E+01 -.825E+02 -.187E+01 0.500E+01 0.903E+02 0.113E+01 -.842E+00 -.776E+01 0.772E+00 0.795E-03 -.858E-03 -.940E-05 0.434E+02 -.112E+02 0.197E+02 -.502E+02 0.130E+02 -.236E+02 0.669E+01 -.183E+01 0.383E+01 0.363E-03 0.101E-02 -.149E-04 -.434E+02 -.112E+02 -.197E+02 0.502E+02 0.130E+02 0.236E+02 -.669E+01 -.183E+01 -.383E+01 -.363E-03 0.101E-02 0.149E-04 -.434E+02 0.112E+02 -.197E+02 0.502E+02 -.130E+02 0.236E+02 -.669E+01 0.183E+01 -.383E+01 -.363E-03 -.101E-02 0.149E-04 0.434E+02 0.112E+02 0.197E+02 -.502E+02 -.130E+02 -.236E+02 0.669E+01 0.183E+01 0.383E+01 0.363E-03 -.101E-02 -.149E-04 -.600E+02 0.107E-05 0.196E+02 0.668E+02 -.198E-12 -.224E+02 -.688E+01 0.000E+00 0.281E+01 -.115E-02 -.165E-07 0.201E-03 0.600E+02 -.107E-05 -.196E+02 -.668E+02 0.192E-12 0.224E+02 0.688E+01 0.000E+00 -.281E+01 0.115E-02 0.165E-07 -.201E-03 0.561E+01 0.140E-05 -.791E+02 -.550E+01 -.504E-12 0.871E+02 -.113E+00 -.169E-20 -.807E+01 0.133E-03 -.415E-07 -.439E-03 -.561E+01 -.140E-05 0.791E+02 0.550E+01 0.507E-12 -.871E+02 0.113E+00 0.169E-20 0.807E+01 -.133E-03 0.415E-07 0.439E-03 ----------------------------------------------------------------------------------------------- -.113E-09 -.108E-09 -.699E-10 0.515E-13 -.453E-12 -.568E-13 -.142E-13 -.533E-14 0.178E-13 0.114E-10 -.963E-11 -.141E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.16757 0.00000 3.99042 0.025256 0.000000 0.014942 5.46475 0.00000 5.42547 -0.025256 0.000000 -0.014942 3.05681 0.00000 8.77057 -0.012630 0.000000 -0.040261 15.57552 0.00000 0.64532 0.012630 0.000000 0.040261 22.51573 5.05540 7.97654 -0.010074 0.002514 0.031580 15.51493 5.05540 1.50200 0.010074 0.002514 -0.031580 5.81576 3.17437 1.47067 0.010074 -0.002514 -0.031580 12.81656 3.17437 7.94522 -0.010074 -0.002514 0.031580 9.31616 0.00000 4.70794 -0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.46658 4.11489 4.69228 -0.000000 0.000000 -0.000000 14.16575 4.11489 4.72361 -0.000000 0.000000 -0.000000 19.19524 4.11723 2.36331 -0.050736 -0.245166 0.100283 18.83541 4.11723 7.11523 0.050736 -0.245166 -0.100283 9.13625 4.11254 7.08391 0.050736 0.245166 -0.100283 9.49608 4.11254 2.33198 -0.050736 0.245166 0.100283 20.89702 5.48472 4.90103 0.047534 0.152952 0.029060 17.13363 5.48472 4.57750 -0.047534 0.152952 -0.029060 7.43447 2.74505 4.54618 -0.047534 -0.152952 -0.029060 11.19786 2.74505 4.86971 0.047534 -0.152952 0.029060 16.70291 2.72091 9.26515 -0.067014 0.188492 -0.078048 21.32774 2.72091 0.21338 0.067014 0.188492 0.078048 11.62858 5.50886 0.18206 0.067014 -0.188492 0.078048 7.00375 5.50886 9.23383 -0.067014 -0.188492 -0.078048 3.85984 0.00000 2.60090 -0.011692 0.000000 -0.013011 14.77249 0.00000 6.81499 0.011692 0.000000 0.013011 2.12567 0.00000 5.76137 -0.001496 0.000000 -0.010765 16.50666 0.00000 3.65452 0.001496 0.000000 0.010765 22.74255 6.44760 1.36571 -0.029416 -0.013916 0.009606 15.28810 6.44760 8.11283 0.029416 -0.013916 -0.009606 5.58894 1.78217 8.08150 0.029416 0.013916 -0.009606 13.04339 1.78217 1.33439 -0.029416 0.013916 0.009606 20.09696 3.79563 8.66666 -0.000061 0.064330 -0.059698 17.93369 3.79563 0.81187 0.000061 0.064330 0.059698 8.23453 4.43415 0.78055 0.000061 -0.064330 0.059698 10.39780 4.43415 8.63534 -0.000061 -0.064330 -0.059698 20.47858 4.45344 3.94695 0.027150 -0.101919 -0.010746 17.55207 4.45344 5.53159 -0.027150 -0.101919 0.010746 7.85291 3.77633 5.50026 -0.027150 0.101919 0.010746 10.77942 3.77633 3.91563 0.027150 0.101919 -0.010746 20.34538 5.21147 6.25147 0.017482 0.068896 -0.038564 17.68527 5.21147 3.22707 -0.017482 0.068896 0.038564 7.98611 3.01830 3.19575 -0.017482 -0.068896 0.038564 10.64622 3.01830 6.22014 0.017482 -0.068896 -0.038564 20.46392 6.83589 4.43768 0.090513 -0.044407 0.043423 17.56673 6.83589 5.04086 -0.090513 -0.044407 -0.043423 7.86757 1.39388 5.00953 -0.090513 0.044407 -0.043423 10.76476 1.39388 4.40636 0.090513 0.044407 0.043423 20.05925 1.40220 9.08755 -0.098619 -0.213265 -0.054519 17.97140 1.40220 0.39098 0.098619 -0.213265 0.054519 8.27224 6.82758 0.35966 0.098619 0.213265 0.054519 10.36009 6.82758 9.05623 -0.098619 0.213265 -0.054519 20.78866 2.98675 1.59067 0.033580 -0.024928 0.025987 17.24199 2.98675 7.88787 -0.033580 -0.024928 -0.025987 7.54283 5.24302 7.85655 -0.033580 0.024928 -0.025987 11.08950 5.24302 1.55934 0.033580 0.024928 0.025987 22.38957 5.52233 5.01098 -0.165043 0.050765 -0.031471 15.64108 5.52233 4.46755 0.165043 0.050765 0.031471 5.94192 2.70744 4.43623 0.165043 -0.050765 0.031471 12.69041 2.70744 4.97966 -0.165043 -0.050765 -0.031471 3.40158 2.69191 0.17936 -0.020209 -0.001529 0.021052 15.23075 2.69191 9.23653 0.020209 -0.001529 -0.021052 24.92991 5.53786 9.26785 0.020209 0.001529 -0.021052 13.10074 5.53786 0.21069 -0.020209 0.001529 0.021052 0.65062 0.00000 2.11220 -0.121272 0.000000 0.125041 17.98171 0.00000 7.30369 0.121272 0.000000 -0.125041 9.61955 0.00000 6.80821 0.246802 0.000000 0.231507 9.01278 0.00000 2.60768 -0.246802 0.000000 -0.231507 3.60681 2.84905 6.12668 0.097740 0.113207 0.100838 15.02552 2.84905 3.28921 -0.097740 0.113207 -0.100838 24.72468 5.38072 3.32053 -0.097740 -0.113207 -0.100838 13.30597 5.38072 6.15800 0.097740 -0.113207 0.100838 19.76300 5.85283 1.51541 -0.033689 0.170523 0.018585 18.26765 5.85283 7.96313 0.033689 0.170523 -0.018585 8.56849 2.37694 7.93180 0.033689 -0.170523 -0.018585 10.06384 2.37694 1.48409 -0.033689 -0.170523 0.018585 19.30008 2.30732 6.22080 -0.159499 -0.096805 0.167857 18.73057 2.30732 3.25773 0.159499 -0.096805 -0.167857 9.03141 5.92245 3.22641 0.159499 0.096805 -0.167857 9.60092 5.92245 6.18948 -0.159499 0.096805 0.167857 3.54038 3.07663 3.20414 0.036012 -0.065652 -0.003864 15.09195 3.07663 6.21175 -0.036012 -0.065652 0.003864 24.79112 5.15314 6.24307 -0.036012 0.065652 0.003864 13.23954 5.15314 3.23546 0.036012 0.065652 -0.003864 11.92529 0.00000 7.90692 0.156074 0.000000 0.065823 6.70704 0.00000 1.50897 -0.156074 0.000000 -0.065823 1.62525 0.00000 2.28579 0.054769 0.000000 0.017000 17.00708 0.00000 7.13010 -0.054769 0.000000 -0.017000 0.21046 0.00000 2.98612 0.145368 0.000000 -0.020160 18.42187 0.00000 6.42977 -0.145368 0.000000 0.020160 10.56963 0.00000 7.21516 -0.402227 0.000000 -0.133367 8.06270 0.00000 2.20073 0.402227 0.000000 0.133367 8.99645 0.00000 7.56087 0.151713 0.000000 -0.135951 9.63588 0.00000 1.85502 -0.151713 0.000000 0.135951 4.27257 2.51629 6.80532 -0.077115 0.005595 -0.057181 14.35975 2.51629 2.61057 0.077115 0.005595 0.057181 24.05892 5.71348 2.64190 0.077115 -0.005595 0.057181 13.97174 5.71348 6.83664 -0.077115 -0.005595 -0.057181 3.06968 2.06557 5.87832 -0.091105 -0.102869 -0.040672 15.56265 2.06557 3.53757 0.091105 -0.102869 0.040672 25.26181 6.16420 3.56889 0.091105 0.102869 0.040672 12.76884 6.16420 5.90964 -0.091105 0.102869 -0.040672 20.74238 6.00414 1.44689 0.017869 0.026132 0.024160 17.28827 6.00414 8.03165 -0.017869 0.026132 -0.024160 7.58911 2.22564 8.00032 -0.017869 -0.026132 -0.024160 11.04322 2.22564 1.41557 0.017869 -0.026132 0.024160 19.42372 6.47062 2.19788 0.115216 0.062148 0.047820 18.60693 6.47062 7.28066 -0.115216 0.062148 -0.047820 8.90777 1.75915 7.24934 -0.115216 -0.062148 -0.047820 9.72456 1.75915 2.16655 0.115216 -0.062148 0.047820 20.13377 1.79193 6.16538 0.018387 0.032218 -0.017078 17.89688 1.79193 3.31316 -0.018387 0.032218 0.017078 8.19772 6.43785 3.28184 -0.018387 -0.032218 0.017078 10.43461 6.43785 6.13405 0.018387 -0.032218 -0.017078 18.70628 1.77149 6.79310 0.121365 -0.002165 0.014087 19.32437 1.77149 2.68543 -0.121365 -0.002165 -0.014087 9.62521 6.45828 2.65411 -0.121365 0.002165 -0.014087 9.00712 6.45828 6.76178 0.121365 0.002165 0.014087 3.63808 2.09996 3.10083 0.036731 -0.011112 0.042954 14.99425 2.09996 6.31506 -0.036731 -0.011112 -0.042954 24.69341 6.12981 6.34639 -0.036731 0.011112 -0.042954 13.33724 6.12981 3.13215 0.036731 0.011112 0.042954 22.10375 3.28949 2.78422 -0.094569 0.010879 -0.035633 15.92690 3.28949 6.69432 0.094569 0.010879 0.035633 6.22774 4.94028 6.66300 0.094569 -0.010879 0.035633 12.40459 4.94028 2.75289 -0.094569 -0.010879 -0.035633 12.85692 0.00000 7.55457 -0.073427 0.000000 0.009630 5.77541 0.00000 1.86132 0.073427 0.000000 -0.009630 11.96407 0.00000 8.88984 -0.000073 0.000000 -0.056510 6.66826 0.00000 0.52605 0.000073 0.000000 0.056510 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.9263047435 eV energy without entropy= -687.9263047435 energy(sigma->0) = -687.92630474 d Force = 0.2939196E-01[ 0.253E-01, 0.335E-01] d Energy = 0.2880836E-01 0.584E-03 d Force = 0.5677653E+01[ 0.567E+01, 0.569E+01] d Ewald = 0.8983756E+01-0.331E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028808 1 .order -0.028816 -0.033120 -0.024513 (g-gl).g = 0.230E+00 g.g = 0.245E+00 gl.gl = 0.162E+00 g(Force) = 0.238E+00 g(Stress)= 0.685E-02 ortho = 0.822E-03 gamma = 1.41439 trial = 0.13457 opt step = 0.51781 (harmonic = 0.51781) maximal distance =0.03333648 next E = -687.961217 (d E = -0.06372) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1700941E-01 (-0.2429971E+01) number of electron 559.9999993 magnetization augmentation part 35.1330447 magnetization free energy = -0.675573544881E+03 energy without entropy= -0.675573544881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3206713E-01 (-0.5512757E-01) number of electron 559.9999993 magnetization augmentation part 35.1865635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9559 0.9559 free energy = -0.675605612013E+03 energy without entropy= -0.675605612013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.5744308E-02 (-0.1615701E-02) number of electron 559.9999993 magnetization augmentation part 35.1948718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 1.1310 1.5177 free energy = -0.675599867705E+03 energy without entropy= -0.675599867705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1613654E-02 (-0.9376230E-03) number of electron 559.9999993 magnetization augmentation part 35.1907193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 2.0730 1.0025 1.0025 free energy = -0.675598254051E+03 energy without entropy= -0.675598254051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.6336975E-04 (-0.1589175E-03) number of electron 559.9999993 magnetization augmentation part 35.1869523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3577 2.3601 1.0906 1.0906 0.8897 free energy = -0.675598190682E+03 energy without entropy= -0.675598190682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1436650E-04 (-0.4083410E-04) number of electron 559.9999993 magnetization augmentation part 35.1870280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 2.4596 1.5696 0.9821 1.0119 1.0119 free energy = -0.675598205048E+03 energy without entropy= -0.675598205048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1497241E-04 (-0.6092914E-05) number of electron 559.9999993 magnetization augmentation part 35.1864702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4318 2.6966 1.9285 1.0459 0.9318 0.9940 0.9940 free energy = -0.675598190076E+03 energy without entropy= -0.675598190076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2057881E-05 (-0.1564919E-05) number of electron 559.9999993 magnetization augmentation part 35.1864702 magnetization free energy = -0.675598188018E+03 energy without entropy= -0.675598188018E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1881 2 -35.1881 3 -34.8816 4 -34.8816 5 -34.8387 6 -34.8387 7 -34.8387 8 -34.8387 9 -39.0980 10 -39.2359 11 -38.7807 12 -38.7807 13 -38.6305 14 -38.6305 15 -38.6305 16 -38.6305 17 -94.8611 18 -94.8611 19 -94.8611 20 -94.8611 21 -94.6773 22 -94.6773 23 -94.6773 24 -94.6773 25 -93.7545 26 -93.7545 27 -93.4130 28 -93.4130 29 -93.2120 30 -93.2120 31 -93.2120 32 -93.2120 33 -74.2230 34 -74.2230 35 -74.2230 36 -74.2230 37 -74.2816 38 -74.2816 39 -74.2816 40 -74.2816 41 -74.4161 42 -74.4161 43 -74.4161 44 -74.4161 45 -74.4794 46 -74.4794 47 -74.4794 48 -74.4794 49 -74.3169 50 -74.3169 51 -74.3169 52 -74.3169 53 -74.3796 54 -74.3796 55 -74.3796 56 -74.3796 57 -74.4682 58 -74.4682 59 -74.4682 60 -74.4682 61 -74.0569 62 -74.0569 63 -74.0569 64 -74.0569 65 -75.8846 66 -75.8846 67 -75.4792 68 -75.4792 69 -75.0675 70 -75.0675 71 -75.0675 72 -75.0675 73 -74.6629 74 -74.6629 75 -74.6629 76 -74.6629 77 -74.8531 78 -74.8531 79 -74.8531 80 -74.8531 81 -74.9654 82 -74.9654 83 -74.9654 84 -74.9654 85 -75.2169 86 -75.2169 87 -39.0195 88 -39.0195 89 -39.7694 90 -39.7694 91 -38.1513 92 -38.1513 93 -39.6180 94 -39.6180 95 -38.1940 96 -38.1940 97 -38.1940 98 -38.1940 99 -38.7221 100 -38.7221 101 -38.7221 102 -38.7221 103 -38.0223 104 -38.0223 105 -38.0223 106 -38.0223 107 -38.5406 108 -38.5406 109 -38.5406 110 -38.5406 111 -38.5027 112 -38.5027 113 -38.5027 114 -38.5027 115 -38.6748 116 -38.6748 117 -38.6748 118 -38.6748 119 -38.5371 120 -38.5371 121 -38.5371 122 -38.5371 123 -38.2042 124 -38.2042 125 -38.2042 126 -38.2042 127 -38.6633 128 -38.6633 129 -38.8028 130 -38.8028 E-fermi : -0.1096 XC(G=0): -8.6517 alpha+bet : -7.8999 Fermi energy: -0.1096356041 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9159 2.00000 2 -27.9159 2.00000 3 -27.6263 2.00000 4 -27.6262 2.00000 5 -27.5787 2.00000 6 -27.5785 2.00000 7 -27.5714 2.00000 8 -27.5714 2.00000 9 -23.3355 2.00000 10 -23.3251 2.00000 11 -23.2664 2.00000 12 -23.2634 2.00000 13 -23.1227 2.00000 14 -23.1161 2.00000 15 -23.0632 2.00000 16 -23.0574 2.00000 17 -20.5840 2.00000 18 -20.5732 2.00000 19 -20.3376 2.00000 20 -20.3224 2.00000 21 -19.8120 2.00000 22 -19.8080 2.00000 23 -19.7333 2.00000 24 -19.7333 2.00000 25 -19.7030 2.00000 26 -19.6959 2.00000 27 -19.6755 2.00000 28 -19.6677 2.00000 29 -19.6546 2.00000 30 -19.6465 2.00000 31 -19.5971 2.00000 32 -19.5884 2.00000 33 -19.5623 2.00000 34 -19.5517 2.00000 35 -19.4762 2.00000 36 -19.4601 2.00000 37 -19.3640 2.00000 38 -19.3452 2.00000 39 -19.1489 2.00000 40 -19.0979 2.00000 41 -19.0783 2.00000 42 -19.0707 2.00000 43 -19.0700 2.00000 44 -19.0523 2.00000 45 -19.0495 2.00000 46 -19.0417 2.00000 47 -19.0220 2.00000 48 -19.0217 2.00000 49 -19.0036 2.00000 50 -18.9721 2.00000 51 -18.9631 2.00000 52 -18.9243 2.00000 53 -18.8973 2.00000 54 -18.8801 2.00000 55 -18.8602 2.00000 56 -18.8508 2.00000 57 -18.8485 2.00000 58 -18.8427 2.00000 59 -18.8217 2.00000 60 -18.7960 2.00000 61 -18.7816 2.00000 62 -18.7455 2.00000 63 -13.3882 2.00000 64 -13.3873 2.00000 65 -12.9824 2.00000 66 -12.9778 2.00000 67 -12.9585 2.00000 68 -12.9559 2.00000 69 -12.8381 2.00000 70 -12.8381 2.00000 71 -11.4473 2.00000 72 -11.4473 2.00000 73 -11.4231 2.00000 74 -11.4201 2.00000 75 -11.3893 2.00000 76 -11.3890 2.00000 77 -11.1824 2.00000 78 -11.1823 2.00000 79 -11.1638 2.00000 80 -11.1631 2.00000 81 -11.1470 2.00000 82 -11.1441 2.00000 83 -11.1423 2.00000 84 -11.1289 2.00000 85 -11.1229 2.00000 86 -11.1184 2.00000 87 -11.0918 2.00000 88 -11.0895 2.00000 89 -11.0823 2.00000 90 -11.0799 2.00000 91 -11.0796 2.00000 92 -11.0702 2.00000 93 -11.0621 2.00000 94 -11.0592 2.00000 95 -9.4352 2.00000 96 -9.2506 2.00000 97 -9.2008 2.00000 98 -9.0635 2.00000 99 -9.0203 2.00000 100 -8.7976 2.00000 101 -8.7655 2.00000 102 -8.6525 2.00000 103 -8.4402 2.00000 104 -8.4156 2.00000 105 -8.3600 2.00000 106 -8.3296 2.00000 107 -7.8153 2.00000 108 -7.8048 2.00000 109 -7.7636 2.00000 110 -7.6827 2.00000 111 -7.6209 2.00000 112 -7.6186 2.00000 113 -7.5722 2.00000 114 -7.5460 2.00000 115 -7.5355 2.00000 116 -7.5007 2.00000 117 -7.4687 2.00000 118 -7.4478 2.00000 119 -7.4357 2.00000 120 -7.3794 2.00000 121 -7.3620 2.00000 122 -7.3402 2.00000 123 -7.3199 2.00000 124 -7.2704 2.00000 125 -6.9980 2.00000 126 -6.9191 2.00000 127 -6.8569 2.00000 128 -6.8565 2.00000 129 -6.7154 2.00000 130 -6.6714 2.00000 131 -6.5792 2.00000 132 -6.5660 2.00000 133 -6.5366 2.00000 134 -6.5213 2.00000 135 -6.5076 2.00000 136 -6.3939 2.00000 137 -6.3397 2.00000 138 -6.3238 2.00000 139 -6.2316 2.00000 140 -6.1974 2.00000 141 -6.1831 2.00000 142 -6.1361 2.00000 143 -6.1018 2.00000 144 -6.0939 2.00000 145 -5.9610 2.00000 146 -5.9413 2.00000 147 -5.7836 2.00000 148 -5.7226 2.00000 149 -5.5593 2.00000 150 -5.5587 2.00000 151 -5.3380 2.00000 152 -5.3045 2.00000 153 -5.2730 2.00000 154 -5.2538 2.00000 155 -4.9486 2.00000 156 -4.8617 2.00000 157 -4.8292 2.00000 158 -4.6772 2.00000 159 -4.5982 2.00000 160 -4.5096 2.00000 161 -4.4858 2.00000 162 -4.4085 2.00000 163 -4.3834 2.00000 164 -4.3281 2.00000 165 -4.1891 2.00000 166 -4.1354 2.00000 167 -4.1071 2.00000 168 -4.0096 2.00000 169 -3.9237 2.00000 170 -3.7617 2.00000 171 -3.6242 2.00000 172 -3.5953 2.00000 173 -3.4928 2.00000 174 -3.4919 2.00000 175 -3.4557 2.00000 176 -3.4461 2.00000 177 -3.4186 2.00000 178 -3.3455 2.00000 179 -3.3272 2.00000 180 -3.2957 2.00000 181 -3.2894 2.00000 182 -3.2235 2.00000 183 -3.2103 2.00000 184 -3.2035 2.00000 185 -3.1820 2.00000 186 -3.1598 2.00000 187 -3.1255 2.00000 188 -3.0695 2.00000 189 -3.0556 2.00000 190 -3.0308 2.00000 191 -2.9565 2.00000 192 -2.9496 2.00000 193 -2.9440 2.00000 194 -2.9410 2.00000 195 -2.8896 2.00000 196 -2.8423 2.00000 197 -2.8290 2.00000 198 -2.8197 2.00000 199 -2.7826 2.00000 200 -2.7467 2.00000 201 -2.7313 2.00000 202 -2.6255 2.00000 203 -2.5897 2.00000 204 -2.5788 2.00000 205 -2.5466 2.00000 206 -2.5254 2.00000 207 -2.5152 2.00000 208 -2.4575 2.00000 209 -2.4041 2.00000 210 -2.4013 2.00000 211 -2.3809 2.00000 212 -2.3028 2.00000 213 -2.2908 2.00000 214 -2.2624 2.00000 215 -2.2528 2.00000 216 -2.2403 2.00000 217 -2.2156 2.00000 218 -2.1350 2.00000 219 -2.0960 2.00000 220 -2.0800 2.00000 221 -2.0702 2.00000 222 -2.0171 2.00000 223 -1.9771 2.00000 224 -1.8350 2.00000 225 -1.7735 2.00000 226 -1.7725 2.00000 227 -1.7682 2.00000 228 -1.7092 2.00000 229 -1.6466 2.00000 230 -1.6145 2.00000 231 -1.5832 2.00000 232 -1.5692 2.00000 233 -1.5452 2.00000 234 -1.5387 2.00000 235 -1.4717 2.00000 236 -1.4247 2.00000 237 -1.4078 2.00000 238 -1.3550 2.00000 239 -1.3510 2.00000 240 -1.3269 2.00000 241 -1.3237 2.00000 242 -1.2989 2.00000 243 -1.2363 2.00000 244 -1.1981 2.00000 245 -1.1951 2.00000 246 -1.1334 2.00000 247 -1.1028 2.00000 248 -1.0972 2.00000 249 -1.0466 2.00000 250 -1.0401 2.00000 251 -1.0148 2.00000 252 -0.9962 2.00000 253 -0.9941 2.00000 254 -0.9616 2.00000 255 -0.9398 2.00000 256 -0.9151 2.00000 257 -0.9026 2.00000 258 -0.8719 2.00000 259 -0.8689 2.00000 260 -0.8476 2.00000 261 -0.8383 2.00000 262 -0.8355 2.00000 263 -0.8060 2.00000 264 -0.7862 2.00000 265 -0.7462 2.00000 266 -0.7433 2.00000 267 -0.7301 2.00000 268 -0.7050 2.00000 269 -0.6882 2.00000 270 -0.6834 2.00000 271 -0.6772 2.00000 272 -0.6718 2.00000 273 -0.6355 2.00000 274 -0.6208 2.00000 275 -0.5554 2.00000 276 -0.5496 2.00000 277 -0.5489 2.00000 278 -0.5302 2.00000 279 -0.4906 2.00000 280 -0.4561 2.00000 281 4.5515 0.00000 282 5.4159 0.00000 283 5.8399 0.00000 284 6.2133 0.00000 285 6.2562 0.00000 286 6.5331 0.00000 287 6.5959 0.00000 288 6.6290 0.00000 289 6.6794 0.00000 290 6.6836 0.00000 291 7.0872 0.00000 292 7.0911 0.00000 293 7.1310 0.00000 294 7.2235 0.00000 295 7.2873 0.00000 296 7.3766 0.00000 297 7.4528 0.00000 298 7.4856 0.00000 299 7.5997 0.00000 300 7.6088 0.00000 301 7.7038 0.00000 302 7.7306 0.00000 303 7.7325 0.00000 304 7.8259 0.00000 305 7.8320 0.00000 306 7.8487 0.00000 307 7.9708 0.00000 308 7.9711 0.00000 309 7.9882 0.00000 310 7.9929 0.00000 311 8.0591 0.00000 312 8.1090 0.00000 313 8.1142 0.00000 314 8.1425 0.00000 315 8.1741 0.00000 316 8.2522 0.00000 317 8.2630 0.00000 318 8.2793 0.00000 319 8.2976 0.00000 320 8.3152 0.00000 321 8.3231 0.00000 322 8.3465 0.00000 323 8.4140 0.00000 324 8.4565 0.00000 325 8.4713 0.00000 326 8.4956 0.00000 327 8.5159 0.00000 328 8.5399 0.00000 329 8.5609 0.00000 330 8.6746 0.00000 331 8.7074 0.00000 332 8.7193 0.00000 333 8.7385 0.00000 334 8.7675 0.00000 335 8.8501 0.00000 336 8.8773 0.00000 337 8.8859 0.00000 338 8.9216 0.00000 339 8.9314 0.00000 340 8.9724 0.00000 341 8.9821 0.00000 342 8.9868 0.00000 343 9.0368 0.00000 344 9.0456 0.00000 345 9.1138 0.00000 346 9.1274 0.00000 347 9.1468 0.00000 348 9.2120 0.00000 349 9.2377 0.00000 350 9.2584 0.00000 351 9.2632 0.00000 352 9.3024 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9159 2.00000 2 -27.9159 2.00000 3 -27.6262 2.00000 4 -27.6262 2.00000 5 -27.5786 2.00000 6 -27.5786 2.00000 7 -27.5714 2.00000 8 -27.5714 2.00000 9 -23.3345 2.00000 10 -23.3261 2.00000 11 -23.2674 2.00000 12 -23.2623 2.00000 13 -23.1234 2.00000 14 -23.1155 2.00000 15 -23.0625 2.00000 16 -23.0581 2.00000 17 -20.5840 2.00000 18 -20.5732 2.00000 19 -20.3377 2.00000 20 -20.3226 2.00000 21 -19.8099 2.00000 22 -19.8097 2.00000 23 -19.7343 2.00000 24 -19.7335 2.00000 25 -19.6993 2.00000 26 -19.6967 2.00000 27 -19.6796 2.00000 28 -19.6739 2.00000 29 -19.6542 2.00000 30 -19.6266 2.00000 31 -19.6027 2.00000 32 -19.5957 2.00000 33 -19.5707 2.00000 34 -19.5448 2.00000 35 -19.4752 2.00000 36 -19.4571 2.00000 37 -19.3638 2.00000 38 -19.3467 2.00000 39 -19.1494 2.00000 40 -19.1003 2.00000 41 -19.0783 2.00000 42 -19.0722 2.00000 43 -19.0632 2.00000 44 -19.0612 2.00000 45 -19.0495 2.00000 46 -19.0353 2.00000 47 -19.0271 2.00000 48 -19.0167 2.00000 49 -18.9979 2.00000 50 -18.9734 2.00000 51 -18.9683 2.00000 52 -18.9245 2.00000 53 -18.8980 2.00000 54 -18.8794 2.00000 55 -18.8589 2.00000 56 -18.8524 2.00000 57 -18.8487 2.00000 58 -18.8409 2.00000 59 -18.8216 2.00000 60 -18.7963 2.00000 61 -18.7823 2.00000 62 -18.7454 2.00000 63 -13.3879 2.00000 64 -13.3876 2.00000 65 -12.9809 2.00000 66 -12.9795 2.00000 67 -12.9574 2.00000 68 -12.9568 2.00000 69 -12.8386 2.00000 70 -12.8373 2.00000 71 -11.4478 2.00000 72 -11.4471 2.00000 73 -11.4221 2.00000 74 -11.4210 2.00000 75 -11.3893 2.00000 76 -11.3890 2.00000 77 -11.1827 2.00000 78 -11.1826 2.00000 79 -11.1637 2.00000 80 -11.1636 2.00000 81 -11.1444 2.00000 82 -11.1441 2.00000 83 -11.1385 2.00000 84 -11.1385 2.00000 85 -11.1189 2.00000 86 -11.1185 2.00000 87 -11.0915 2.00000 88 -11.0913 2.00000 89 -11.0809 2.00000 90 -11.0801 2.00000 91 -11.0761 2.00000 92 -11.0756 2.00000 93 -11.0601 2.00000 94 -11.0599 2.00000 95 -9.4083 2.00000 96 -9.3128 2.00000 97 -9.1694 2.00000 98 -9.0840 2.00000 99 -8.9494 2.00000 100 -8.8592 2.00000 101 -8.7353 2.00000 102 -8.6736 2.00000 103 -8.4402 2.00000 104 -8.4179 2.00000 105 -8.3567 2.00000 106 -8.3261 2.00000 107 -7.8133 2.00000 108 -7.8089 2.00000 109 -7.7548 2.00000 110 -7.7003 2.00000 111 -7.6192 2.00000 112 -7.6065 2.00000 113 -7.5574 2.00000 114 -7.5344 2.00000 115 -7.5244 2.00000 116 -7.4991 2.00000 117 -7.4631 2.00000 118 -7.4434 2.00000 119 -7.4287 2.00000 120 -7.4095 2.00000 121 -7.3800 2.00000 122 -7.3630 2.00000 123 -7.3069 2.00000 124 -7.2742 2.00000 125 -6.9681 2.00000 126 -6.9428 2.00000 127 -6.8866 2.00000 128 -6.8859 2.00000 129 -6.6509 2.00000 130 -6.6457 2.00000 131 -6.6061 2.00000 132 -6.5977 2.00000 133 -6.5129 2.00000 134 -6.5097 2.00000 135 -6.4723 2.00000 136 -6.3901 2.00000 137 -6.3829 2.00000 138 -6.3421 2.00000 139 -6.2237 2.00000 140 -6.2007 2.00000 141 -6.1823 2.00000 142 -6.1367 2.00000 143 -6.0962 2.00000 144 -6.0953 2.00000 145 -5.9723 2.00000 146 -5.9294 2.00000 147 -5.7713 2.00000 148 -5.7349 2.00000 149 -5.5574 2.00000 150 -5.5523 2.00000 151 -5.3405 2.00000 152 -5.2925 2.00000 153 -5.2830 2.00000 154 -5.2610 2.00000 155 -4.9035 2.00000 156 -4.9021 2.00000 157 -4.7728 2.00000 158 -4.7323 2.00000 159 -4.6155 2.00000 160 -4.5016 2.00000 161 -4.4489 2.00000 162 -4.4437 2.00000 163 -4.3941 2.00000 164 -4.2922 2.00000 165 -4.2080 2.00000 166 -4.1558 2.00000 167 -4.0779 2.00000 168 -4.0262 2.00000 169 -3.9349 2.00000 170 -3.7687 2.00000 171 -3.6085 2.00000 172 -3.5692 2.00000 173 -3.5130 2.00000 174 -3.4962 2.00000 175 -3.4686 2.00000 176 -3.4275 2.00000 177 -3.4144 2.00000 178 -3.3733 2.00000 179 -3.3323 2.00000 180 -3.3311 2.00000 181 -3.2562 2.00000 182 -3.2349 2.00000 183 -3.1889 2.00000 184 -3.1777 2.00000 185 -3.1471 2.00000 186 -3.1368 2.00000 187 -3.1232 2.00000 188 -3.1070 2.00000 189 -3.0729 2.00000 190 -3.0628 2.00000 191 -2.9726 2.00000 192 -2.9471 2.00000 193 -2.9307 2.00000 194 -2.9098 2.00000 195 -2.8828 2.00000 196 -2.8692 2.00000 197 -2.8603 2.00000 198 -2.8295 2.00000 199 -2.7940 2.00000 200 -2.7339 2.00000 201 -2.6772 2.00000 202 -2.6768 2.00000 203 -2.5718 2.00000 204 -2.5707 2.00000 205 -2.5354 2.00000 206 -2.5305 2.00000 207 -2.4769 2.00000 208 -2.4644 2.00000 209 -2.4133 2.00000 210 -2.3762 2.00000 211 -2.3430 2.00000 212 -2.3083 2.00000 213 -2.2937 2.00000 214 -2.2868 2.00000 215 -2.2565 2.00000 216 -2.2363 2.00000 217 -2.1909 2.00000 218 -2.1808 2.00000 219 -2.0948 2.00000 220 -2.0724 2.00000 221 -2.0672 2.00000 222 -2.0289 2.00000 223 -1.9522 2.00000 224 -1.8659 2.00000 225 -1.7951 2.00000 226 -1.7715 2.00000 227 -1.7387 2.00000 228 -1.7334 2.00000 229 -1.6224 2.00000 230 -1.6204 2.00000 231 -1.5750 2.00000 232 -1.5690 2.00000 233 -1.5627 2.00000 234 -1.5080 2.00000 235 -1.4831 2.00000 236 -1.4497 2.00000 237 -1.3999 2.00000 238 -1.3551 2.00000 239 -1.3476 2.00000 240 -1.3319 2.00000 241 -1.3266 2.00000 242 -1.2986 2.00000 243 -1.2395 2.00000 244 -1.2288 2.00000 245 -1.1792 2.00000 246 -1.1258 2.00000 247 -1.1017 2.00000 248 -1.0856 2.00000 249 -1.0383 2.00000 250 -1.0263 2.00000 251 -1.0140 2.00000 252 -1.0091 2.00000 253 -0.9861 2.00000 254 -0.9824 2.00000 255 -0.9323 2.00000 256 -0.9187 2.00000 257 -0.8997 2.00000 258 -0.8777 2.00000 259 -0.8773 2.00000 260 -0.8571 2.00000 261 -0.8495 2.00000 262 -0.8043 2.00000 263 -0.7924 2.00000 264 -0.7603 2.00000 265 -0.7461 2.00000 266 -0.7457 2.00000 267 -0.7319 2.00000 268 -0.7275 2.00000 269 -0.7062 2.00000 270 -0.6890 2.00000 271 -0.6598 2.00000 272 -0.6594 2.00000 273 -0.6412 2.00000 274 -0.6383 2.00000 275 -0.5871 2.00000 276 -0.5479 2.00000 277 -0.5467 2.00000 278 -0.5038 2.00000 279 -0.4770 2.00000 280 -0.4762 2.00000 281 4.9042 0.00000 282 4.9633 0.00000 283 5.9087 0.00000 284 6.0615 0.00000 285 6.2859 0.00000 286 6.3950 0.00000 287 6.5663 0.00000 288 6.6457 0.00000 289 6.7789 0.00000 290 6.9845 0.00000 291 6.9967 0.00000 292 7.0788 0.00000 293 7.2360 0.00000 294 7.2527 0.00000 295 7.3494 0.00000 296 7.3590 0.00000 297 7.4148 0.00000 298 7.5530 0.00000 299 7.5836 0.00000 300 7.6468 0.00000 301 7.6605 0.00000 302 7.6949 0.00000 303 7.7465 0.00000 304 7.8134 0.00000 305 7.8383 0.00000 306 7.8414 0.00000 307 7.8799 0.00000 308 7.9464 0.00000 309 7.9903 0.00000 310 8.0010 0.00000 311 8.0379 0.00000 312 8.0862 0.00000 313 8.0987 0.00000 314 8.1749 0.00000 315 8.1752 0.00000 316 8.2024 0.00000 317 8.2294 0.00000 318 8.2590 0.00000 319 8.2683 0.00000 320 8.2904 0.00000 321 8.3444 0.00000 322 8.3616 0.00000 323 8.4344 0.00000 324 8.4710 0.00000 325 8.5095 0.00000 326 8.5421 0.00000 327 8.5684 0.00000 328 8.5829 0.00000 329 8.6486 0.00000 330 8.6541 0.00000 331 8.7110 0.00000 332 8.7224 0.00000 333 8.7644 0.00000 334 8.7651 0.00000 335 8.7910 0.00000 336 8.8292 0.00000 337 8.8762 0.00000 338 8.8806 0.00000 339 8.9051 0.00000 340 8.9270 0.00000 341 8.9287 0.00000 342 8.9601 0.00000 343 9.0159 0.00000 344 9.0725 0.00000 345 9.1331 0.00000 346 9.1407 0.00000 347 9.1639 0.00000 348 9.1897 0.00000 349 9.2497 0.00000 350 9.2754 0.00000 351 9.3300 0.00000 352 9.3402 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9159 2.00000 2 -27.9159 2.00000 3 -27.6263 2.00000 4 -27.6262 2.00000 5 -27.5787 2.00000 6 -27.5785 2.00000 7 -27.5714 2.00000 8 -27.5714 2.00000 9 -23.3335 2.00000 10 -23.3270 2.00000 11 -23.2685 2.00000 12 -23.2613 2.00000 13 -23.1241 2.00000 14 -23.1148 2.00000 15 -23.0619 2.00000 16 -23.0588 2.00000 17 -20.5840 2.00000 18 -20.5732 2.00000 19 -20.3376 2.00000 20 -20.3226 2.00000 21 -19.8101 2.00000 22 -19.8093 2.00000 23 -19.7350 2.00000 24 -19.7326 2.00000 25 -19.6990 2.00000 26 -19.6953 2.00000 27 -19.6896 2.00000 28 -19.6644 2.00000 29 -19.6621 2.00000 30 -19.6152 2.00000 31 -19.6022 2.00000 32 -19.5927 2.00000 33 -19.5859 2.00000 34 -19.5367 2.00000 35 -19.4763 2.00000 36 -19.4595 2.00000 37 -19.3630 2.00000 38 -19.3466 2.00000 39 -19.1496 2.00000 40 -19.1029 2.00000 41 -19.0789 2.00000 42 -19.0701 2.00000 43 -19.0627 2.00000 44 -19.0578 2.00000 45 -19.0567 2.00000 46 -19.0343 2.00000 47 -19.0304 2.00000 48 -19.0055 2.00000 49 -18.9959 2.00000 50 -18.9751 2.00000 51 -18.9737 2.00000 52 -18.9259 2.00000 53 -18.8988 2.00000 54 -18.8786 2.00000 55 -18.8563 2.00000 56 -18.8532 2.00000 57 -18.8494 2.00000 58 -18.8395 2.00000 59 -18.8219 2.00000 60 -18.7968 2.00000 61 -18.7830 2.00000 62 -18.7454 2.00000 63 -13.3885 2.00000 64 -13.3870 2.00000 65 -12.9822 2.00000 66 -12.9784 2.00000 67 -12.9580 2.00000 68 -12.9557 2.00000 69 -12.8391 2.00000 70 -12.8367 2.00000 71 -11.4482 2.00000 72 -11.4469 2.00000 73 -11.4219 2.00000 74 -11.4213 2.00000 75 -11.3892 2.00000 76 -11.3892 2.00000 77 -11.1827 2.00000 78 -11.1816 2.00000 79 -11.1636 2.00000 80 -11.1630 2.00000 81 -11.1467 2.00000 82 -11.1458 2.00000 83 -11.1417 2.00000 84 -11.1301 2.00000 85 -11.1239 2.00000 86 -11.1180 2.00000 87 -11.0920 2.00000 88 -11.0891 2.00000 89 -11.0840 2.00000 90 -11.0804 2.00000 91 -11.0787 2.00000 92 -11.0694 2.00000 93 -11.0620 2.00000 94 -11.0592 2.00000 95 -9.4363 2.00000 96 -9.2396 2.00000 97 -9.1801 2.00000 98 -9.0498 2.00000 99 -9.0238 2.00000 100 -8.8494 2.00000 101 -8.8206 2.00000 102 -8.5774 2.00000 103 -8.4407 2.00000 104 -8.4261 2.00000 105 -8.3584 2.00000 106 -8.3256 2.00000 107 -7.8167 2.00000 108 -7.8047 2.00000 109 -7.7607 2.00000 110 -7.7131 2.00000 111 -7.5812 2.00000 112 -7.5755 2.00000 113 -7.5585 2.00000 114 -7.5322 2.00000 115 -7.5312 2.00000 116 -7.4818 2.00000 117 -7.4779 2.00000 118 -7.4756 2.00000 119 -7.4207 2.00000 120 -7.4151 2.00000 121 -7.4145 2.00000 122 -7.3824 2.00000 123 -7.3155 2.00000 124 -7.2575 2.00000 125 -6.9757 2.00000 126 -6.8902 2.00000 127 -6.8852 2.00000 128 -6.8665 2.00000 129 -6.7381 2.00000 130 -6.6837 2.00000 131 -6.5622 2.00000 132 -6.5602 2.00000 133 -6.5339 2.00000 134 -6.4743 2.00000 135 -6.4554 2.00000 136 -6.4019 2.00000 137 -6.3956 2.00000 138 -6.3483 2.00000 139 -6.2422 2.00000 140 -6.1850 2.00000 141 -6.1843 2.00000 142 -6.1284 2.00000 143 -6.1059 2.00000 144 -6.0893 2.00000 145 -5.9864 2.00000 146 -5.9129 2.00000 147 -5.7604 2.00000 148 -5.7479 2.00000 149 -5.5564 2.00000 150 -5.5463 2.00000 151 -5.3416 2.00000 152 -5.3393 2.00000 153 -5.2626 2.00000 154 -5.2329 2.00000 155 -4.9261 2.00000 156 -4.8801 2.00000 157 -4.7557 2.00000 158 -4.6961 2.00000 159 -4.6818 2.00000 160 -4.5227 2.00000 161 -4.4495 2.00000 162 -4.4116 2.00000 163 -4.3988 2.00000 164 -4.2829 2.00000 165 -4.2201 2.00000 166 -4.1550 2.00000 167 -4.1060 2.00000 168 -3.9999 2.00000 169 -3.9416 2.00000 170 -3.7544 2.00000 171 -3.6207 2.00000 172 -3.5992 2.00000 173 -3.5395 2.00000 174 -3.4660 2.00000 175 -3.4659 2.00000 176 -3.4179 2.00000 177 -3.4085 2.00000 178 -3.3899 2.00000 179 -3.3579 2.00000 180 -3.3234 2.00000 181 -3.2452 2.00000 182 -3.2317 2.00000 183 -3.2071 2.00000 184 -3.1901 2.00000 185 -3.1602 2.00000 186 -3.1127 2.00000 187 -3.1058 2.00000 188 -3.0830 2.00000 189 -3.0728 2.00000 190 -3.0412 2.00000 191 -2.9601 2.00000 192 -2.9462 2.00000 193 -2.9405 2.00000 194 -2.8919 2.00000 195 -2.8771 2.00000 196 -2.8698 2.00000 197 -2.8675 2.00000 198 -2.8462 2.00000 199 -2.7567 2.00000 200 -2.7446 2.00000 201 -2.6869 2.00000 202 -2.5933 2.00000 203 -2.5812 2.00000 204 -2.5812 2.00000 205 -2.5558 2.00000 206 -2.5390 2.00000 207 -2.5368 2.00000 208 -2.4383 2.00000 209 -2.4161 2.00000 210 -2.3723 2.00000 211 -2.3619 2.00000 212 -2.3306 2.00000 213 -2.2977 2.00000 214 -2.2641 2.00000 215 -2.2424 2.00000 216 -2.2340 2.00000 217 -2.2116 2.00000 218 -2.1657 2.00000 219 -2.0902 2.00000 220 -2.0899 2.00000 221 -2.0682 2.00000 222 -2.0128 2.00000 223 -1.9786 2.00000 224 -1.8447 2.00000 225 -1.8156 2.00000 226 -1.7856 2.00000 227 -1.7374 2.00000 228 -1.7087 2.00000 229 -1.6394 2.00000 230 -1.6042 2.00000 231 -1.5804 2.00000 232 -1.5718 2.00000 233 -1.5347 2.00000 234 -1.5224 2.00000 235 -1.4774 2.00000 236 -1.4460 2.00000 237 -1.4072 2.00000 238 -1.3614 2.00000 239 -1.3510 2.00000 240 -1.3342 2.00000 241 -1.3275 2.00000 242 -1.2973 2.00000 243 -1.2914 2.00000 244 -1.2176 2.00000 245 -1.1834 2.00000 246 -1.1165 2.00000 247 -1.0868 2.00000 248 -1.0768 2.00000 249 -1.0253 2.00000 250 -1.0184 2.00000 251 -1.0161 2.00000 252 -1.0025 2.00000 253 -0.9987 2.00000 254 -0.9938 2.00000 255 -0.9432 2.00000 256 -0.8932 2.00000 257 -0.8850 2.00000 258 -0.8797 2.00000 259 -0.8696 2.00000 260 -0.8533 2.00000 261 -0.8096 2.00000 262 -0.8068 2.00000 263 -0.7980 2.00000 264 -0.7910 2.00000 265 -0.7753 2.00000 266 -0.7409 2.00000 267 -0.7379 2.00000 268 -0.7352 2.00000 269 -0.7113 2.00000 270 -0.6967 2.00000 271 -0.6652 2.00000 272 -0.6644 2.00000 273 -0.6328 2.00000 274 -0.6258 2.00000 275 -0.5769 2.00000 276 -0.5702 2.00000 277 -0.5439 2.00000 278 -0.5116 2.00000 279 -0.4811 2.00000 280 -0.4522 2.00000 281 5.0340 0.00000 282 5.1609 0.00000 283 5.3297 0.00000 284 6.1313 0.00000 285 6.2593 0.00000 286 6.5075 0.00000 287 6.5947 0.00000 288 6.6000 0.00000 289 6.7994 0.00000 290 6.8479 0.00000 291 7.1415 0.00000 292 7.1658 0.00000 293 7.2261 0.00000 294 7.2688 0.00000 295 7.3542 0.00000 296 7.4621 0.00000 297 7.5429 0.00000 298 7.5572 0.00000 299 7.5587 0.00000 300 7.6273 0.00000 301 7.6356 0.00000 302 7.6977 0.00000 303 7.7735 0.00000 304 7.8377 0.00000 305 7.8427 0.00000 306 7.8585 0.00000 307 7.8692 0.00000 308 7.9275 0.00000 309 7.9362 0.00000 310 7.9854 0.00000 311 7.9979 0.00000 312 8.0603 0.00000 313 8.0983 0.00000 314 8.1201 0.00000 315 8.1457 0.00000 316 8.2159 0.00000 317 8.2829 0.00000 318 8.2840 0.00000 319 8.3043 0.00000 320 8.3329 0.00000 321 8.3474 0.00000 322 8.4093 0.00000 323 8.4343 0.00000 324 8.4731 0.00000 325 8.4741 0.00000 326 8.5059 0.00000 327 8.5593 0.00000 328 8.5646 0.00000 329 8.6230 0.00000 330 8.6272 0.00000 331 8.6507 0.00000 332 8.6984 0.00000 333 8.7754 0.00000 334 8.7771 0.00000 335 8.7957 0.00000 336 8.8245 0.00000 337 8.8306 0.00000 338 8.8439 0.00000 339 8.8490 0.00000 340 8.9490 0.00000 341 8.9822 0.00000 342 9.0212 0.00000 343 9.0253 0.00000 344 9.0645 0.00000 345 9.0736 0.00000 346 9.0821 0.00000 347 9.1433 0.00000 348 9.2371 0.00000 349 9.2602 0.00000 350 9.2863 0.00000 351 9.2970 0.00000 352 9.3198 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9159 2.00000 2 -27.9159 2.00000 3 -27.6263 2.00000 4 -27.6262 2.00000 5 -27.5787 2.00000 6 -27.5785 2.00000 7 -27.5714 2.00000 8 -27.5714 2.00000 9 -23.3350 2.00000 10 -23.3246 2.00000 11 -23.2661 2.00000 12 -23.2631 2.00000 13 -23.1231 2.00000 14 -23.1165 2.00000 15 -23.0634 2.00000 16 -23.0575 2.00000 17 -20.5792 2.00000 18 -20.5779 2.00000 19 -20.3319 2.00000 20 -20.3284 2.00000 21 -19.8141 2.00000 22 -19.8073 2.00000 23 -19.7352 2.00000 24 -19.7321 2.00000 25 -19.7228 2.00000 26 -19.6973 2.00000 27 -19.6796 2.00000 28 -19.6654 2.00000 29 -19.6333 2.00000 30 -19.6230 2.00000 31 -19.6168 2.00000 32 -19.5786 2.00000 33 -19.5724 2.00000 34 -19.5450 2.00000 35 -19.5075 2.00000 36 -19.4232 2.00000 37 -19.3841 2.00000 38 -19.3195 2.00000 39 -19.1470 2.00000 40 -19.0969 2.00000 41 -19.0838 2.00000 42 -19.0756 2.00000 43 -19.0660 2.00000 44 -19.0526 2.00000 45 -19.0516 2.00000 46 -19.0440 2.00000 47 -19.0227 2.00000 48 -19.0208 2.00000 49 -19.0050 2.00000 50 -18.9727 2.00000 51 -18.9649 2.00000 52 -18.9244 2.00000 53 -18.8963 2.00000 54 -18.8808 2.00000 55 -18.8609 2.00000 56 -18.8533 2.00000 57 -18.8476 2.00000 58 -18.8415 2.00000 59 -18.8253 2.00000 60 -18.7946 2.00000 61 -18.7814 2.00000 62 -18.7457 2.00000 63 -13.3918 2.00000 64 -13.3918 2.00000 65 -12.9839 2.00000 66 -12.9802 2.00000 67 -12.9481 2.00000 68 -12.9480 2.00000 69 -12.8388 2.00000 70 -12.8369 2.00000 71 -11.4493 2.00000 72 -11.4482 2.00000 73 -11.4228 2.00000 74 -11.4210 2.00000 75 -11.3933 2.00000 76 -11.3927 2.00000 77 -11.1834 2.00000 78 -11.1833 2.00000 79 -11.1608 2.00000 80 -11.1607 2.00000 81 -11.1468 2.00000 82 -11.1435 2.00000 83 -11.1426 2.00000 84 -11.1295 2.00000 85 -11.1229 2.00000 86 -11.1182 2.00000 87 -11.0917 2.00000 88 -11.0894 2.00000 89 -11.0840 2.00000 90 -11.0797 2.00000 91 -11.0785 2.00000 92 -11.0712 2.00000 93 -11.0621 2.00000 94 -11.0593 2.00000 95 -9.3488 2.00000 96 -9.1729 2.00000 97 -9.1449 2.00000 98 -9.1061 2.00000 99 -8.9448 2.00000 100 -8.9059 2.00000 101 -8.9043 2.00000 102 -8.7574 2.00000 103 -8.4326 2.00000 104 -8.4263 2.00000 105 -8.3523 2.00000 106 -8.3457 2.00000 107 -7.8083 2.00000 108 -7.8067 2.00000 109 -7.7527 2.00000 110 -7.7087 2.00000 111 -7.6325 2.00000 112 -7.5795 2.00000 113 -7.5610 2.00000 114 -7.5366 2.00000 115 -7.5340 2.00000 116 -7.4772 2.00000 117 -7.4467 2.00000 118 -7.4422 2.00000 119 -7.4402 2.00000 120 -7.3842 2.00000 121 -7.3627 2.00000 122 -7.3447 2.00000 123 -7.3320 2.00000 124 -7.2675 2.00000 125 -7.0130 2.00000 126 -6.9417 2.00000 127 -6.8393 2.00000 128 -6.7786 2.00000 129 -6.6882 2.00000 130 -6.6751 2.00000 131 -6.5793 2.00000 132 -6.5748 2.00000 133 -6.5330 2.00000 134 -6.4665 2.00000 135 -6.4341 2.00000 136 -6.3846 2.00000 137 -6.3283 2.00000 138 -6.2857 2.00000 139 -6.2811 2.00000 140 -6.2769 2.00000 141 -6.2655 2.00000 142 -6.1522 2.00000 143 -6.1220 2.00000 144 -6.1049 2.00000 145 -5.9463 2.00000 146 -5.9402 2.00000 147 -5.7820 2.00000 148 -5.7105 2.00000 149 -5.5787 2.00000 150 -5.5546 2.00000 151 -5.3529 2.00000 152 -5.2541 2.00000 153 -5.2459 2.00000 154 -5.2414 2.00000 155 -4.9703 2.00000 156 -4.8910 2.00000 157 -4.7911 2.00000 158 -4.6912 2.00000 159 -4.6089 2.00000 160 -4.5601 2.00000 161 -4.4448 2.00000 162 -4.3977 2.00000 163 -4.3879 2.00000 164 -4.2865 2.00000 165 -4.2379 2.00000 166 -4.1298 2.00000 167 -4.1135 2.00000 168 -3.9861 2.00000 169 -3.9036 2.00000 170 -3.8387 2.00000 171 -3.6314 2.00000 172 -3.5607 2.00000 173 -3.5310 2.00000 174 -3.5096 2.00000 175 -3.4791 2.00000 176 -3.4058 2.00000 177 -3.3854 2.00000 178 -3.3637 2.00000 179 -3.3591 2.00000 180 -3.3210 2.00000 181 -3.1983 2.00000 182 -3.1851 2.00000 183 -3.1634 2.00000 184 -3.1572 2.00000 185 -3.1370 2.00000 186 -3.1134 2.00000 187 -3.0717 2.00000 188 -3.0688 2.00000 189 -3.0599 2.00000 190 -3.0597 2.00000 191 -3.0342 2.00000 192 -2.9858 2.00000 193 -2.9642 2.00000 194 -2.9503 2.00000 195 -2.8756 2.00000 196 -2.8398 2.00000 197 -2.8214 2.00000 198 -2.8061 2.00000 199 -2.7988 2.00000 200 -2.7338 2.00000 201 -2.6938 2.00000 202 -2.6648 2.00000 203 -2.6165 2.00000 204 -2.6136 2.00000 205 -2.5925 2.00000 206 -2.5468 2.00000 207 -2.5084 2.00000 208 -2.5070 2.00000 209 -2.4452 2.00000 210 -2.4130 2.00000 211 -2.3889 2.00000 212 -2.3607 2.00000 213 -2.2524 2.00000 214 -2.2226 2.00000 215 -2.2207 2.00000 216 -2.2001 2.00000 217 -2.1838 2.00000 218 -2.1267 2.00000 219 -2.0927 2.00000 220 -2.0193 2.00000 221 -2.0130 2.00000 222 -2.0113 2.00000 223 -1.8156 2.00000 224 -1.7961 2.00000 225 -1.7946 2.00000 226 -1.7806 2.00000 227 -1.7756 2.00000 228 -1.7522 2.00000 229 -1.6440 2.00000 230 -1.6433 2.00000 231 -1.6086 2.00000 232 -1.5597 2.00000 233 -1.5562 2.00000 234 -1.5463 2.00000 235 -1.5159 2.00000 236 -1.4788 2.00000 237 -1.4649 2.00000 238 -1.4637 2.00000 239 -1.3646 2.00000 240 -1.3264 2.00000 241 -1.2979 2.00000 242 -1.2924 2.00000 243 -1.2116 2.00000 244 -1.1901 2.00000 245 -1.1473 2.00000 246 -1.1095 2.00000 247 -1.1082 2.00000 248 -1.0817 2.00000 249 -1.0749 2.00000 250 -1.0308 2.00000 251 -1.0188 2.00000 252 -1.0055 2.00000 253 -0.9836 2.00000 254 -0.9457 2.00000 255 -0.9379 2.00000 256 -0.9192 2.00000 257 -0.8988 2.00000 258 -0.8934 2.00000 259 -0.8752 2.00000 260 -0.8722 2.00000 261 -0.8676 2.00000 262 -0.7889 2.00000 263 -0.7825 2.00000 264 -0.7825 2.00000 265 -0.7739 2.00000 266 -0.7656 2.00000 267 -0.7423 2.00000 268 -0.7341 2.00000 269 -0.7144 2.00000 270 -0.7086 2.00000 271 -0.6921 2.00000 272 -0.6740 2.00000 273 -0.6670 2.00000 274 -0.6076 2.00000 275 -0.5503 2.00000 276 -0.5502 2.00000 277 -0.5502 2.00000 278 -0.5246 2.00000 279 -0.4843 2.00000 280 -0.4510 2.00000 281 5.1221 0.00000 282 5.1669 0.00000 283 5.9125 0.00000 284 6.0424 0.00000 285 6.1821 0.00000 286 6.2107 0.00000 287 6.5978 0.00000 288 6.7383 0.00000 289 6.7519 0.00000 290 6.9694 0.00000 291 7.0048 0.00000 292 7.0641 0.00000 293 7.1123 0.00000 294 7.1204 0.00000 295 7.3441 0.00000 296 7.3710 0.00000 297 7.3878 0.00000 298 7.5249 0.00000 299 7.5330 0.00000 300 7.5809 0.00000 301 7.6003 0.00000 302 7.6530 0.00000 303 7.7217 0.00000 304 7.7806 0.00000 305 7.7839 0.00000 306 7.8212 0.00000 307 7.9003 0.00000 308 7.9349 0.00000 309 8.0182 0.00000 310 8.0234 0.00000 311 8.0726 0.00000 312 8.0802 0.00000 313 8.1016 0.00000 314 8.1064 0.00000 315 8.1227 0.00000 316 8.1812 0.00000 317 8.1977 0.00000 318 8.2566 0.00000 319 8.2808 0.00000 320 8.4155 0.00000 321 8.4170 0.00000 322 8.4218 0.00000 323 8.4515 0.00000 324 8.5127 0.00000 325 8.5318 0.00000 326 8.5678 0.00000 327 8.5970 0.00000 328 8.6097 0.00000 329 8.6150 0.00000 330 8.6745 0.00000 331 8.7349 0.00000 332 8.7589 0.00000 333 8.7614 0.00000 334 8.7644 0.00000 335 8.8612 0.00000 336 8.8852 0.00000 337 8.9153 0.00000 338 8.9186 0.00000 339 8.9276 0.00000 340 8.9653 0.00000 341 9.0223 0.00000 342 9.0251 0.00000 343 9.0328 0.00000 344 9.1417 0.00000 345 9.1607 0.00000 346 9.1618 0.00000 347 9.1693 0.00000 348 9.2348 0.00000 349 9.2428 0.00000 350 9.2727 0.00000 351 9.3171 0.00000 352 9.3268 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9159 2.00000 2 -27.9159 2.00000 3 -27.6262 2.00000 4 -27.6262 2.00000 5 -27.5786 2.00000 6 -27.5786 2.00000 7 -27.5714 2.00000 8 -27.5714 2.00000 9 -23.3341 2.00000 10 -23.3257 2.00000 11 -23.2672 2.00000 12 -23.2621 2.00000 13 -23.1239 2.00000 14 -23.1158 2.00000 15 -23.0628 2.00000 16 -23.0583 2.00000 17 -20.5794 2.00000 18 -20.5781 2.00000 19 -20.3320 2.00000 20 -20.3285 2.00000 21 -19.8122 2.00000 22 -19.8107 2.00000 23 -19.7356 2.00000 24 -19.7339 2.00000 25 -19.7105 2.00000 26 -19.7006 2.00000 27 -19.6805 2.00000 28 -19.6701 2.00000 29 -19.6466 2.00000 30 -19.6161 2.00000 31 -19.5999 2.00000 32 -19.5884 2.00000 33 -19.5752 2.00000 34 -19.5508 2.00000 35 -19.4993 2.00000 36 -19.4234 2.00000 37 -19.3856 2.00000 38 -19.3192 2.00000 39 -19.1476 2.00000 40 -19.1000 2.00000 41 -19.0841 2.00000 42 -19.0760 2.00000 43 -19.0623 2.00000 44 -19.0603 2.00000 45 -19.0507 2.00000 46 -19.0357 2.00000 47 -19.0281 2.00000 48 -19.0160 2.00000 49 -18.9998 2.00000 50 -18.9786 2.00000 51 -18.9665 2.00000 52 -18.9246 2.00000 53 -18.8971 2.00000 54 -18.8793 2.00000 55 -18.8613 2.00000 56 -18.8531 2.00000 57 -18.8482 2.00000 58 -18.8414 2.00000 59 -18.8229 2.00000 60 -18.7967 2.00000 61 -18.7819 2.00000 62 -18.7455 2.00000 63 -13.3922 2.00000 64 -13.3915 2.00000 65 -12.9823 2.00000 66 -12.9819 2.00000 67 -12.9484 2.00000 68 -12.9475 2.00000 69 -12.8380 2.00000 70 -12.8375 2.00000 71 -11.4492 2.00000 72 -11.4486 2.00000 73 -11.4225 2.00000 74 -11.4213 2.00000 75 -11.3932 2.00000 76 -11.3927 2.00000 77 -11.1837 2.00000 78 -11.1833 2.00000 79 -11.1610 2.00000 80 -11.1610 2.00000 81 -11.1443 2.00000 82 -11.1441 2.00000 83 -11.1388 2.00000 84 -11.1387 2.00000 85 -11.1189 2.00000 86 -11.1186 2.00000 87 -11.0916 2.00000 88 -11.0912 2.00000 89 -11.0809 2.00000 90 -11.0806 2.00000 91 -11.0759 2.00000 92 -11.0757 2.00000 93 -11.0604 2.00000 94 -11.0600 2.00000 95 -9.3521 2.00000 96 -9.1504 2.00000 97 -9.1419 2.00000 98 -9.1158 2.00000 99 -8.9350 2.00000 100 -8.9299 2.00000 101 -8.9105 2.00000 102 -8.7489 2.00000 103 -8.4335 2.00000 104 -8.4277 2.00000 105 -8.3510 2.00000 106 -8.3437 2.00000 107 -7.8081 2.00000 108 -7.8065 2.00000 109 -7.7348 2.00000 110 -7.7320 2.00000 111 -7.6175 2.00000 112 -7.6004 2.00000 113 -7.5553 2.00000 114 -7.5195 2.00000 115 -7.5134 2.00000 116 -7.4776 2.00000 117 -7.4670 2.00000 118 -7.4402 2.00000 119 -7.4246 2.00000 120 -7.4151 2.00000 121 -7.3729 2.00000 122 -7.3433 2.00000 123 -7.3378 2.00000 124 -7.2578 2.00000 125 -7.0117 2.00000 126 -6.9639 2.00000 127 -6.8327 2.00000 128 -6.7751 2.00000 129 -6.6857 2.00000 130 -6.6368 2.00000 131 -6.6004 2.00000 132 -6.5781 2.00000 133 -6.5060 2.00000 134 -6.4948 2.00000 135 -6.4379 2.00000 136 -6.4020 2.00000 137 -6.3172 2.00000 138 -6.3098 2.00000 139 -6.2890 2.00000 140 -6.2541 2.00000 141 -6.2266 2.00000 142 -6.1523 2.00000 143 -6.1461 2.00000 144 -6.1053 2.00000 145 -5.9612 2.00000 146 -5.9270 2.00000 147 -5.7602 2.00000 148 -5.7293 2.00000 149 -5.5776 2.00000 150 -5.5374 2.00000 151 -5.3511 2.00000 152 -5.2653 2.00000 153 -5.2628 2.00000 154 -5.2354 2.00000 155 -4.9336 2.00000 156 -4.9309 2.00000 157 -4.7590 2.00000 158 -4.7202 2.00000 159 -4.6267 2.00000 160 -4.4900 2.00000 161 -4.4643 2.00000 162 -4.4420 2.00000 163 -4.3781 2.00000 164 -4.2945 2.00000 165 -4.2368 2.00000 166 -4.1307 2.00000 167 -4.1085 2.00000 168 -3.9910 2.00000 169 -3.9002 2.00000 170 -3.8444 2.00000 171 -3.6325 2.00000 172 -3.5817 2.00000 173 -3.5477 2.00000 174 -3.4671 2.00000 175 -3.4494 2.00000 176 -3.4276 2.00000 177 -3.3818 2.00000 178 -3.3808 2.00000 179 -3.3542 2.00000 180 -3.3181 2.00000 181 -3.1896 2.00000 182 -3.1836 2.00000 183 -3.1630 2.00000 184 -3.1382 2.00000 185 -3.1203 2.00000 186 -3.0987 2.00000 187 -3.0965 2.00000 188 -3.0729 2.00000 189 -3.0660 2.00000 190 -3.0557 2.00000 191 -3.0455 2.00000 192 -3.0091 2.00000 193 -3.0042 2.00000 194 -2.8940 2.00000 195 -2.8510 2.00000 196 -2.8436 2.00000 197 -2.8242 2.00000 198 -2.8077 2.00000 199 -2.7665 2.00000 200 -2.7384 2.00000 201 -2.6793 2.00000 202 -2.6759 2.00000 203 -2.6589 2.00000 204 -2.6328 2.00000 205 -2.5919 2.00000 206 -2.5729 2.00000 207 -2.5209 2.00000 208 -2.5189 2.00000 209 -2.4035 2.00000 210 -2.3803 2.00000 211 -2.3721 2.00000 212 -2.3041 2.00000 213 -2.2973 2.00000 214 -2.2432 2.00000 215 -2.2344 2.00000 216 -2.2052 2.00000 217 -2.1557 2.00000 218 -2.1481 2.00000 219 -2.1017 2.00000 220 -2.0397 2.00000 221 -2.0161 2.00000 222 -1.9843 2.00000 223 -1.8231 2.00000 224 -1.8033 2.00000 225 -1.7955 2.00000 226 -1.7881 2.00000 227 -1.7724 2.00000 228 -1.7533 2.00000 229 -1.6568 2.00000 230 -1.6161 2.00000 231 -1.6159 2.00000 232 -1.5569 2.00000 233 -1.5554 2.00000 234 -1.5486 2.00000 235 -1.4921 2.00000 236 -1.4842 2.00000 237 -1.4718 2.00000 238 -1.4705 2.00000 239 -1.3457 2.00000 240 -1.3423 2.00000 241 -1.3108 2.00000 242 -1.2915 2.00000 243 -1.2080 2.00000 244 -1.2070 2.00000 245 -1.1697 2.00000 246 -1.1062 2.00000 247 -1.0768 2.00000 248 -1.0722 2.00000 249 -1.0409 2.00000 250 -1.0383 2.00000 251 -1.0309 2.00000 252 -1.0102 2.00000 253 -0.9977 2.00000 254 -0.9798 2.00000 255 -0.9138 2.00000 256 -0.9070 2.00000 257 -0.8981 2.00000 258 -0.8912 2.00000 259 -0.8722 2.00000 260 -0.8598 2.00000 261 -0.8558 2.00000 262 -0.8073 2.00000 263 -0.7988 2.00000 264 -0.7676 2.00000 265 -0.7642 2.00000 266 -0.7631 2.00000 267 -0.7484 2.00000 268 -0.7337 2.00000 269 -0.7084 2.00000 270 -0.7010 2.00000 271 -0.6929 2.00000 272 -0.6825 2.00000 273 -0.6582 2.00000 274 -0.6422 2.00000 275 -0.5786 2.00000 276 -0.5565 2.00000 277 -0.5353 2.00000 278 -0.4983 2.00000 279 -0.4744 2.00000 280 -0.4692 2.00000 281 5.2522 0.00000 282 5.2843 0.00000 283 5.6828 0.00000 284 5.7812 0.00000 285 6.3276 0.00000 286 6.3837 0.00000 287 6.4366 0.00000 288 6.5206 0.00000 289 6.8402 0.00000 290 6.8887 0.00000 291 6.9915 0.00000 292 7.1233 0.00000 293 7.2009 0.00000 294 7.3205 0.00000 295 7.3472 0.00000 296 7.3982 0.00000 297 7.4097 0.00000 298 7.4754 0.00000 299 7.5140 0.00000 300 7.6175 0.00000 301 7.6251 0.00000 302 7.6278 0.00000 303 7.7192 0.00000 304 7.8117 0.00000 305 7.8328 0.00000 306 7.8590 0.00000 307 7.9382 0.00000 308 7.9770 0.00000 309 7.9847 0.00000 310 8.0024 0.00000 311 8.0584 0.00000 312 8.0783 0.00000 313 8.1076 0.00000 314 8.1435 0.00000 315 8.1664 0.00000 316 8.1953 0.00000 317 8.2040 0.00000 318 8.2412 0.00000 319 8.2648 0.00000 320 8.3033 0.00000 321 8.3331 0.00000 322 8.3597 0.00000 323 8.3942 0.00000 324 8.5087 0.00000 325 8.5148 0.00000 326 8.5254 0.00000 327 8.5677 0.00000 328 8.6077 0.00000 329 8.6919 0.00000 330 8.6973 0.00000 331 8.7292 0.00000 332 8.7547 0.00000 333 8.7627 0.00000 334 8.8248 0.00000 335 8.8460 0.00000 336 8.8612 0.00000 337 8.8781 0.00000 338 8.8975 0.00000 339 8.9402 0.00000 340 8.9655 0.00000 341 9.0133 0.00000 342 9.0591 0.00000 343 9.0728 0.00000 344 9.0996 0.00000 345 9.1380 0.00000 346 9.1432 0.00000 347 9.2219 0.00000 348 9.2370 0.00000 349 9.2454 0.00000 350 9.3141 0.00000 351 9.3401 0.00000 352 9.3517 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9159 2.00000 2 -27.9159 2.00000 3 -27.6263 2.00000 4 -27.6262 2.00000 5 -27.5787 2.00000 6 -27.5785 2.00000 7 -27.5714 2.00000 8 -27.5714 2.00000 9 -23.3331 2.00000 10 -23.3266 2.00000 11 -23.2683 2.00000 12 -23.2611 2.00000 13 -23.1245 2.00000 14 -23.1151 2.00000 15 -23.0621 2.00000 16 -23.0590 2.00000 17 -20.5793 2.00000 18 -20.5781 2.00000 19 -20.3320 2.00000 20 -20.3286 2.00000 21 -19.8138 2.00000 22 -19.8100 2.00000 23 -19.7354 2.00000 24 -19.7337 2.00000 25 -19.7053 2.00000 26 -19.6960 2.00000 27 -19.6791 2.00000 28 -19.6710 2.00000 29 -19.6668 2.00000 30 -19.6052 2.00000 31 -19.5938 2.00000 32 -19.5933 2.00000 33 -19.5804 2.00000 34 -19.5400 2.00000 35 -19.5073 2.00000 36 -19.4247 2.00000 37 -19.3849 2.00000 38 -19.3177 2.00000 39 -19.1482 2.00000 40 -19.1029 2.00000 41 -19.0840 2.00000 42 -19.0756 2.00000 43 -19.0596 2.00000 44 -19.0589 2.00000 45 -19.0563 2.00000 46 -19.0331 2.00000 47 -19.0301 2.00000 48 -19.0079 2.00000 49 -18.9989 2.00000 50 -18.9752 2.00000 51 -18.9748 2.00000 52 -18.9259 2.00000 53 -18.8978 2.00000 54 -18.8784 2.00000 55 -18.8617 2.00000 56 -18.8534 2.00000 57 -18.8484 2.00000 58 -18.8408 2.00000 59 -18.8201 2.00000 60 -18.7982 2.00000 61 -18.7826 2.00000 62 -18.7453 2.00000 63 -13.3926 2.00000 64 -13.3911 2.00000 65 -12.9833 2.00000 66 -12.9810 2.00000 67 -12.9493 2.00000 68 -12.9464 2.00000 69 -12.8391 2.00000 70 -12.8363 2.00000 71 -11.4491 2.00000 72 -11.4489 2.00000 73 -11.4239 2.00000 74 -11.4199 2.00000 75 -11.3931 2.00000 76 -11.3929 2.00000 77 -11.1840 2.00000 78 -11.1825 2.00000 79 -11.1607 2.00000 80 -11.1607 2.00000 81 -11.1465 2.00000 82 -11.1448 2.00000 83 -11.1421 2.00000 84 -11.1308 2.00000 85 -11.1240 2.00000 86 -11.1178 2.00000 87 -11.0919 2.00000 88 -11.0890 2.00000 89 -11.0855 2.00000 90 -11.0791 2.00000 91 -11.0788 2.00000 92 -11.0705 2.00000 93 -11.0621 2.00000 94 -11.0589 2.00000 95 -9.3543 2.00000 96 -9.1412 2.00000 97 -9.1344 2.00000 98 -9.1023 2.00000 99 -8.9896 2.00000 100 -8.9227 2.00000 101 -8.8965 2.00000 102 -8.7412 2.00000 103 -8.4352 2.00000 104 -8.4308 2.00000 105 -8.3489 2.00000 106 -8.3422 2.00000 107 -7.8129 2.00000 108 -7.8017 2.00000 109 -7.7429 2.00000 110 -7.7079 2.00000 111 -7.6213 2.00000 112 -7.5808 2.00000 113 -7.5428 2.00000 114 -7.5323 2.00000 115 -7.5292 2.00000 116 -7.4768 2.00000 117 -7.4692 2.00000 118 -7.4342 2.00000 119 -7.4294 2.00000 120 -7.4127 2.00000 121 -7.4120 2.00000 122 -7.3793 2.00000 123 -7.3209 2.00000 124 -7.2361 2.00000 125 -6.9817 2.00000 126 -6.9668 2.00000 127 -6.8152 2.00000 128 -6.7529 2.00000 129 -6.7081 2.00000 130 -6.6950 2.00000 131 -6.5780 2.00000 132 -6.5583 2.00000 133 -6.5339 2.00000 134 -6.4783 2.00000 135 -6.4707 2.00000 136 -6.3886 2.00000 137 -6.3026 2.00000 138 -6.2998 2.00000 139 -6.2907 2.00000 140 -6.2483 2.00000 141 -6.2194 2.00000 142 -6.1897 2.00000 143 -6.1228 2.00000 144 -6.1047 2.00000 145 -5.9825 2.00000 146 -5.9010 2.00000 147 -5.7514 2.00000 148 -5.7456 2.00000 149 -5.5757 2.00000 150 -5.5231 2.00000 151 -5.3512 2.00000 152 -5.3042 2.00000 153 -5.2561 2.00000 154 -5.2100 2.00000 155 -4.9585 2.00000 156 -4.9129 2.00000 157 -4.7726 2.00000 158 -4.6764 2.00000 159 -4.6709 2.00000 160 -4.4566 2.00000 161 -4.4397 2.00000 162 -4.4395 2.00000 163 -4.4186 2.00000 164 -4.3171 2.00000 165 -4.2342 2.00000 166 -4.1381 2.00000 167 -4.1258 2.00000 168 -3.9779 2.00000 169 -3.8819 2.00000 170 -3.8360 2.00000 171 -3.6415 2.00000 172 -3.6252 2.00000 173 -3.5059 2.00000 174 -3.4636 2.00000 175 -3.4545 2.00000 176 -3.4139 2.00000 177 -3.3984 2.00000 178 -3.3881 2.00000 179 -3.3549 2.00000 180 -3.3250 2.00000 181 -3.1646 2.00000 182 -3.1598 2.00000 183 -3.1565 2.00000 184 -3.1471 2.00000 185 -3.1239 2.00000 186 -3.1214 2.00000 187 -3.0683 2.00000 188 -3.0608 2.00000 189 -3.0556 2.00000 190 -3.0444 2.00000 191 -3.0298 2.00000 192 -3.0061 2.00000 193 -2.9954 2.00000 194 -2.9551 2.00000 195 -2.9039 2.00000 196 -2.8459 2.00000 197 -2.8266 2.00000 198 -2.7664 2.00000 199 -2.7514 2.00000 200 -2.7387 2.00000 201 -2.6590 2.00000 202 -2.6574 2.00000 203 -2.6489 2.00000 204 -2.6366 2.00000 205 -2.6364 2.00000 206 -2.5306 2.00000 207 -2.5265 2.00000 208 -2.5220 2.00000 209 -2.4315 2.00000 210 -2.4092 2.00000 211 -2.3812 2.00000 212 -2.3152 2.00000 213 -2.2760 2.00000 214 -2.2678 2.00000 215 -2.2205 2.00000 216 -2.1880 2.00000 217 -2.1559 2.00000 218 -2.1476 2.00000 219 -2.0960 2.00000 220 -2.0177 2.00000 221 -2.0161 2.00000 222 -2.0159 2.00000 223 -1.8189 2.00000 224 -1.8177 2.00000 225 -1.8038 2.00000 226 -1.7872 2.00000 227 -1.7701 2.00000 228 -1.7432 2.00000 229 -1.6538 2.00000 230 -1.6256 2.00000 231 -1.6005 2.00000 232 -1.5653 2.00000 233 -1.5505 2.00000 234 -1.5456 2.00000 235 -1.5029 2.00000 236 -1.4767 2.00000 237 -1.4714 2.00000 238 -1.4588 2.00000 239 -1.3600 2.00000 240 -1.3413 2.00000 241 -1.3180 2.00000 242 -1.2921 2.00000 243 -1.2425 2.00000 244 -1.2198 2.00000 245 -1.1303 2.00000 246 -1.1123 2.00000 247 -1.0664 2.00000 248 -1.0542 2.00000 249 -1.0526 2.00000 250 -1.0245 2.00000 251 -1.0211 2.00000 252 -1.0210 2.00000 253 -1.0087 2.00000 254 -0.9613 2.00000 255 -0.9136 2.00000 256 -0.9095 2.00000 257 -0.8915 2.00000 258 -0.8818 2.00000 259 -0.8772 2.00000 260 -0.8728 2.00000 261 -0.8429 2.00000 262 -0.8194 2.00000 263 -0.7869 2.00000 264 -0.7783 2.00000 265 -0.7614 2.00000 266 -0.7613 2.00000 267 -0.7586 2.00000 268 -0.7578 2.00000 269 -0.7113 2.00000 270 -0.6990 2.00000 271 -0.6767 2.00000 272 -0.6690 2.00000 273 -0.6571 2.00000 274 -0.6389 2.00000 275 -0.5933 2.00000 276 -0.5703 2.00000 277 -0.5297 2.00000 278 -0.5136 2.00000 279 -0.4750 2.00000 280 -0.4466 2.00000 281 5.3194 0.00000 282 5.3281 0.00000 283 5.7961 0.00000 284 5.8733 0.00000 285 5.9136 0.00000 286 6.1215 0.00000 287 6.5538 0.00000 288 6.6603 0.00000 289 6.7160 0.00000 290 6.8491 0.00000 291 7.0911 0.00000 292 7.1712 0.00000 293 7.2667 0.00000 294 7.3038 0.00000 295 7.3441 0.00000 296 7.3800 0.00000 297 7.4718 0.00000 298 7.4741 0.00000 299 7.5447 0.00000 300 7.5546 0.00000 301 7.6735 0.00000 302 7.7515 0.00000 303 7.7920 0.00000 304 7.8080 0.00000 305 7.8489 0.00000 306 7.9150 0.00000 307 7.9560 0.00000 308 7.9652 0.00000 309 7.9794 0.00000 310 8.0113 0.00000 311 8.0427 0.00000 312 8.1019 0.00000 313 8.1196 0.00000 314 8.1343 0.00000 315 8.1374 0.00000 316 8.1823 0.00000 317 8.2313 0.00000 318 8.2446 0.00000 319 8.2548 0.00000 320 8.2978 0.00000 321 8.3050 0.00000 322 8.3465 0.00000 323 8.3568 0.00000 324 8.3652 0.00000 325 8.4512 0.00000 326 8.5991 0.00000 327 8.6196 0.00000 328 8.6363 0.00000 329 8.6661 0.00000 330 8.6938 0.00000 331 8.7338 0.00000 332 8.7419 0.00000 333 8.7773 0.00000 334 8.7796 0.00000 335 8.8013 0.00000 336 8.8137 0.00000 337 8.8567 0.00000 338 8.8719 0.00000 339 8.8850 0.00000 340 9.0074 0.00000 341 9.0269 0.00000 342 9.0655 0.00000 343 9.1232 0.00000 344 9.1343 0.00000 345 9.1745 0.00000 346 9.2077 0.00000 347 9.2102 0.00000 348 9.2349 0.00000 349 9.2628 0.00000 350 9.2797 0.00000 351 9.3454 0.00000 352 9.3487 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.728 0.168 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.168 -2.172 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.707 0.000 -0.000 -16.462 0.000 -0.000 -0.000 -0.001 0.000 -16.710 0.002 0.000 -16.465 0.002 -0.002 -0.003 -0.000 0.002 -16.708 -0.000 0.002 -16.463 0.000 0.000 -16.462 0.000 -0.000 -16.213 0.000 -0.000 -0.000 -0.001 0.000 -16.465 0.002 0.000 -16.216 0.002 -0.002 -0.003 -0.000 0.002 -16.463 -0.000 0.002 -16.214 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.002 0.000 0.000 -0.003 -0.000 0.000 -0.002 -0.000 -0.000 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.009 -0.049 0.000 0.010 0.049 -0.000 0.000 0.001 -0.001 0.000 -0.006 0.230 0.000 0.061 0.094 0.000 -0.054 -0.065 0.000 0.000 0.001 0.001 0.000 0.000 0.000 3.399 0.000 0.000 -1.375 0.000 0.000 0.046 0.010 0.000 0.000 0.000 -0.009 0.061 0.000 3.323 0.054 0.000 -1.331 -0.035 0.000 0.000 0.030 -0.011 -0.012 -0.049 0.094 0.000 0.054 3.377 0.000 -0.035 -1.365 0.000 0.000 -0.034 -0.021 0.009 0.000 0.000 -1.375 0.000 0.000 1.362 0.000 0.000 -0.036 -0.010 0.000 0.000 0.000 0.010 -0.054 0.000 -1.331 -0.035 0.000 1.349 0.017 0.000 0.000 -0.025 0.014 0.011 0.049 -0.065 0.000 -0.035 -1.365 0.000 0.017 1.363 0.000 0.000 0.027 0.018 -0.004 -0.000 0.000 0.046 0.000 0.000 -0.036 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.010 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.030 -0.034 0.000 -0.025 0.027 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.011 -0.021 0.000 0.014 0.018 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.012 0.009 0.000 0.011 -0.004 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2989923 Edisp (eV): -12.36282 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.85295 1157.85295 1157.85295 Ewald -5142.96550 -7935.74232 -7979.90777 -0.00000 0.00000 292.49373 Hartree 5827.81489 3993.86119 4191.52315 -0.00003 0.00000 247.12671 E(xc) -2508.78964 -2514.44938 -2514.79036 0.00015 0.00001 0.59074 Local -8882.90551 -4488.20610 -4656.33462 0.00176 0.00002 -548.96991 n-local -687.03384 -694.28867 -698.53524 -0.01211 -0.00086 -0.42604 augment 152.57345 166.69918 166.49187 0.00048 0.00011 1.36270 Kinetic 10099.81945 10330.02992 10351.80801 0.06175 0.00601 7.30820 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.92781 -13.05580 -14.02846 -0.00000 0.00000 0.06554 ------------------------------------------------------------------------------------- Total 3.43844 2.70096 4.07952 0.00000 0.00000 -0.44833 in kB 3.69403 2.90173 4.38276 0.00000 0.00000 -0.48165 external pressure = 3.66 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1491.32 direct lattice vectors reciprocal lattice vectors 19.382518243 0.000000000 0.050053813 0.051581885 -0.060726571 0.004258964 9.691259122 8.233628077 0.025026907 0.000000000 0.121453142 0.000000000 -0.771408570 0.000000000 9.342814005 -0.000276348 0.000000000 0.107011316 length of vectors 19.382582873 12.716672561 9.374606376 0.079790639 0.121453142 0.107011673 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.143E+03 0.106E-05 0.518E+02 0.141E+03 0.769E-11 -.521E+02 0.120E+01 0.000E+00 0.281E+00 -.114E-01 0.208E-07 -.111E-02 0.143E+03 -.106E-05 -.518E+02 -.141E+03 -.385E-11 0.521E+02 -.120E+01 0.000E+00 -.281E+00 0.114E-01 -.208E-07 0.111E-02 -.144E+03 -.574E-05 0.639E+02 0.142E+03 0.144E-10 -.639E+02 0.111E+01 -.106E-21 -.929E-02 0.785E-02 -.979E-07 0.324E-02 0.144E+03 0.574E-05 -.639E+02 -.142E+03 -.118E-10 0.639E+02 -.111E+01 0.106E-21 0.929E-02 -.785E-02 0.979E-07 -.324E-02 -.336E+02 -.823E+02 -.665E+02 0.330E+02 0.816E+02 0.668E+02 0.509E+00 0.718E+00 -.211E+00 0.132E-03 -.129E-02 -.129E-02 0.336E+02 -.823E+02 0.665E+02 -.330E+02 0.816E+02 -.668E+02 -.509E+00 0.718E+00 0.211E+00 -.132E-03 -.129E-02 0.128E-02 0.336E+02 0.823E+02 0.665E+02 -.330E+02 -.816E+02 -.668E+02 -.509E+00 -.718E+00 0.211E+00 -.132E-03 0.129E-02 0.129E-02 -.336E+02 0.823E+02 -.665E+02 0.330E+02 -.816E+02 0.668E+02 0.509E+00 -.718E+00 -.211E+00 0.132E-03 0.129E-02 -.128E-02 -.216E-13 -.178E-13 -.285E-11 0.333E-13 0.838E-12 -.429E-12 0.598E-25 0.000E+00 0.000E+00 -.147E-12 0.515E-13 -.509E-13 0.541E-13 -.964E-13 0.653E-14 0.272E-12 0.348E-12 0.153E-15 0.414E-24 0.000E+00 -.827E-24 -.434E-12 -.413E-12 0.548E-13 -.386E-13 -.348E-13 -.256E-13 0.680E-12 -.689E-12 0.118E-12 -.155E-24 0.000E+00 0.414E-24 0.239E-12 -.131E-12 -.780E-13 -.759E-12 -.210E-12 0.215E-11 0.140E-11 0.174E-12 0.908E-12 -.517E-25 0.000E+00 -.827E-24 -.454E-13 0.191E-12 0.362E-12 0.122E+01 0.335E+01 -.105E+01 -.134E+01 -.292E+01 0.763E+00 0.918E-01 -.651E+00 0.419E+00 0.905E-05 0.251E-02 -.155E-04 -.122E+01 0.335E+01 0.105E+01 0.134E+01 -.292E+01 -.763E+00 -.918E-01 -.651E+00 -.419E+00 -.906E-05 0.251E-02 0.155E-04 -.122E+01 -.335E+01 0.105E+01 0.134E+01 0.292E+01 -.763E+00 -.918E-01 0.651E+00 -.419E+00 -.905E-05 -.251E-02 0.155E-04 0.122E+01 -.335E+01 -.105E+01 -.134E+01 0.292E+01 0.763E+00 0.918E-01 0.651E+00 0.419E+00 0.906E-05 -.251E-02 -.155E-04 -.522E+02 -.303E+01 -.303E+01 0.509E+02 0.136E+01 0.221E+01 0.130E+01 0.156E+01 0.642E+00 0.104E-03 0.492E-02 0.128E-03 0.522E+02 -.303E+01 0.303E+01 -.509E+02 0.136E+01 -.221E+01 -.130E+01 0.156E+01 -.642E+00 -.104E-03 0.492E-02 -.128E-03 0.522E+02 0.303E+01 0.303E+01 -.509E+02 -.136E+01 -.221E+01 -.130E+01 -.156E+01 -.642E+00 -.104E-03 -.492E-02 -.128E-03 -.522E+02 0.303E+01 -.303E+01 0.509E+02 -.136E+01 0.221E+01 0.130E+01 -.156E+01 0.642E+00 0.104E-03 -.492E-02 0.128E-03 0.557E+02 0.578E+01 0.628E+01 -.577E+02 -.485E+01 -.514E+01 0.217E+01 -.105E+01 -.106E+01 -.425E-02 0.572E-02 -.378E-03 -.557E+02 0.578E+01 -.628E+01 0.577E+02 -.485E+01 0.514E+01 -.217E+01 -.105E+01 0.106E+01 0.425E-02 0.572E-02 0.379E-03 -.557E+02 -.578E+01 -.628E+01 0.577E+02 0.485E+01 0.514E+01 -.217E+01 0.105E+01 0.106E+01 0.425E-02 -.572E-02 0.378E-03 0.557E+02 -.578E+01 0.628E+01 -.577E+02 0.485E+01 -.514E+01 0.217E+01 0.105E+01 -.106E+01 -.425E-02 -.572E-02 -.379E-03 0.692E+01 -.675E-05 -.557E+02 -.722E+01 -.164E-12 0.560E+02 0.283E+00 0.000E+00 -.282E+00 0.878E-02 -.272E-07 -.180E-02 -.692E+01 0.675E-05 0.557E+02 0.722E+01 0.214E-11 -.560E+02 -.283E+00 0.000E+00 0.282E+00 -.878E-02 0.272E-07 0.180E-02 0.349E+01 0.415E-05 0.746E+02 -.360E+01 0.194E-11 -.751E+02 0.136E+00 -.542E-19 0.565E+00 0.104E-01 -.567E-07 0.409E-02 -.349E+01 -.415E-05 -.746E+02 0.360E+01 0.903E-12 0.751E+02 -.136E+00 0.542E-19 -.565E+00 -.104E-01 0.567E-07 -.409E-02 0.129E+02 -.761E+02 0.327E+02 -.130E+02 0.763E+02 -.331E+02 0.928E-01 -.183E+00 0.376E+00 -.250E-02 -.247E-02 0.689E-03 -.129E+02 -.761E+02 -.327E+02 0.130E+02 0.763E+02 0.331E+02 -.928E-01 -.183E+00 -.376E+00 0.250E-02 -.247E-02 -.689E-03 -.129E+02 0.761E+02 -.327E+02 0.130E+02 -.763E+02 0.331E+02 -.928E-01 0.183E+00 -.376E+00 0.250E-02 0.247E-02 -.689E-03 0.129E+02 0.761E+02 0.327E+02 -.130E+02 -.763E+02 -.331E+02 0.928E-01 0.183E+00 0.376E+00 -.250E-02 0.247E-02 0.689E-03 0.160E+02 -.191E+03 0.115E+03 -.271E+02 0.225E+03 -.137E+03 0.112E+02 -.340E+02 0.219E+02 0.386E-02 0.415E-02 0.183E-02 -.160E+02 -.191E+03 -.115E+03 0.271E+02 0.225E+03 0.137E+03 -.112E+02 -.340E+02 -.219E+02 -.386E-02 0.415E-02 -.183E-02 -.160E+02 0.191E+03 -.115E+03 0.271E+02 -.225E+03 0.137E+03 -.112E+02 0.340E+02 -.219E+02 -.386E-02 -.415E-02 -.183E-02 0.160E+02 0.191E+03 0.115E+03 -.271E+02 -.225E+03 -.137E+03 0.112E+02 0.340E+02 0.219E+02 0.386E-02 -.415E-02 0.183E-02 0.111E+02 0.197E+03 0.122E+03 -.207E+02 -.232E+03 -.147E+03 0.975E+01 0.342E+02 0.253E+02 0.193E-02 0.816E-02 0.871E-03 -.111E+02 0.197E+03 -.122E+03 0.207E+02 -.232E+03 0.147E+03 -.975E+01 0.342E+02 -.253E+02 -.193E-02 0.817E-02 -.872E-03 -.111E+02 -.197E+03 -.122E+03 0.207E+02 0.232E+03 0.147E+03 -.975E+01 -.342E+02 -.253E+02 -.193E-02 -.816E-02 -.871E-03 0.111E+02 -.197E+03 0.122E+03 -.207E+02 0.232E+03 -.147E+03 0.975E+01 -.342E+02 0.253E+02 0.193E-02 -.817E-02 0.872E-03 0.297E+02 0.256E+02 -.217E+03 -.422E+02 -.302E+02 0.257E+03 0.126E+02 0.471E+01 -.393E+02 0.145E-02 0.413E-02 -.208E-02 -.297E+02 0.256E+02 0.217E+03 0.422E+02 -.302E+02 -.257E+03 -.126E+02 0.471E+01 0.393E+02 -.145E-02 0.413E-02 0.208E-02 -.297E+02 -.256E+02 0.217E+03 0.422E+02 0.302E+02 -.257E+03 -.126E+02 -.471E+01 0.393E+02 -.145E-02 -.413E-02 0.208E-02 0.297E+02 -.256E+02 -.217E+03 -.422E+02 0.302E+02 0.257E+03 0.126E+02 -.471E+01 -.393E+02 0.145E-02 -.413E-02 -.208E-02 -.685E+01 -.207E+03 0.894E+02 -.122E+01 0.242E+03 -.106E+03 0.822E+01 -.356E+02 0.164E+02 -.121E-02 0.172E-02 0.125E-02 0.685E+01 -.207E+03 -.894E+02 0.122E+01 0.242E+03 0.106E+03 -.822E+01 -.356E+02 -.164E+02 0.121E-02 0.172E-02 -.125E-02 0.685E+01 0.207E+03 -.894E+02 0.122E+01 -.242E+03 0.106E+03 -.822E+01 0.356E+02 -.164E+02 0.121E-02 -.172E-02 -.125E-02 -.685E+01 0.207E+03 0.894E+02 -.122E+01 -.242E+03 -.106E+03 0.822E+01 0.356E+02 0.164E+02 -.121E-02 -.172E-02 0.125E-02 0.101E+02 0.198E+03 0.101E+03 -.197E+02 -.232E+03 -.117E+03 0.978E+01 0.338E+02 0.167E+02 0.501E-02 0.830E-02 0.265E-02 -.101E+02 0.198E+03 -.101E+03 0.197E+02 -.232E+03 0.117E+03 -.978E+01 0.338E+02 -.167E+02 -.501E-02 0.830E-02 -.265E-02 -.101E+02 -.198E+03 -.101E+03 0.197E+02 0.232E+03 0.117E+03 -.978E+01 -.338E+02 -.167E+02 -.501E-02 -.830E-02 -.265E-02 0.101E+02 -.198E+03 0.101E+03 -.197E+02 0.232E+03 -.117E+03 0.978E+01 -.338E+02 0.167E+02 0.501E-02 -.830E-02 0.265E-02 0.210E+02 -.171E+02 -.208E+03 -.333E+02 0.211E+02 0.245E+03 0.125E+02 -.404E+01 -.368E+02 0.486E-02 0.771E-02 -.407E-02 -.210E+02 -.171E+02 0.208E+03 0.333E+02 0.211E+02 -.245E+03 -.125E+02 -.404E+01 0.368E+02 -.486E-02 0.771E-02 0.407E-02 -.210E+02 0.171E+02 0.208E+03 0.333E+02 -.211E+02 -.245E+03 -.125E+02 0.404E+01 0.368E+02 -.486E-02 -.771E-02 0.407E-02 0.210E+02 0.171E+02 -.208E+03 -.333E+02 -.211E+02 0.245E+03 0.125E+02 0.404E+01 -.368E+02 0.486E-02 -.771E-02 -.407E-02 -.241E+03 -.469E+02 -.105E+02 0.281E+03 0.529E+02 0.143E+02 -.403E+02 -.590E+01 -.382E+01 -.327E-02 0.745E-03 -.943E-04 0.241E+03 -.469E+02 0.105E+02 -.281E+03 0.529E+02 -.143E+02 0.403E+02 -.590E+01 0.382E+01 0.327E-02 0.746E-03 0.942E-04 0.241E+03 0.469E+02 0.105E+02 -.281E+03 -.529E+02 -.143E+02 0.403E+02 0.590E+01 0.382E+01 0.327E-02 -.745E-03 0.943E-04 -.241E+03 0.469E+02 -.105E+02 0.281E+03 -.529E+02 0.143E+02 -.403E+02 0.590E+01 -.382E+01 -.327E-02 -.746E-03 -.942E-04 -.274E+03 0.185E+02 0.374E+01 0.320E+03 -.196E+02 -.305E+01 -.469E+02 0.113E+01 -.662E+00 0.779E-03 0.552E-02 0.107E-03 0.274E+03 0.185E+02 -.374E+01 -.320E+03 -.196E+02 0.305E+01 0.469E+02 0.113E+01 0.662E+00 -.779E-03 0.552E-02 -.106E-03 0.274E+03 -.185E+02 -.374E+01 -.320E+03 0.196E+02 0.305E+01 0.469E+02 -.113E+01 0.662E+00 -.779E-03 -.552E-02 -.107E-03 -.274E+03 -.185E+02 0.374E+01 0.320E+03 0.196E+02 -.305E+01 -.469E+02 -.113E+01 -.662E+00 0.779E-03 -.552E-02 0.106E-03 -.803E+01 -.724E-05 -.101E+03 -.672E+01 0.650E-11 0.669E+02 0.148E+02 0.000E+00 0.345E+02 0.388E-02 0.331E-06 -.585E-02 0.803E+01 0.724E-05 0.101E+03 0.672E+01 -.321E-11 -.669E+02 -.148E+02 0.000E+00 -.345E+02 -.388E-02 -.331E-06 0.585E-02 0.132E+02 -.787E-05 -.919E+02 -.154E+02 0.825E-12 0.581E+02 0.202E+01 0.000E+00 0.338E+02 -.154E-02 0.412E-07 -.722E-02 -.132E+02 0.787E-05 0.919E+02 0.154E+02 0.135E-11 -.581E+02 -.202E+01 0.000E+00 -.338E+02 0.154E-02 -.412E-07 0.722E-02 0.305E+02 0.550E+02 -.104E+01 -.356E+02 -.209E+02 -.673E+01 0.505E+01 -.340E+02 0.780E+01 0.394E-02 0.567E-02 0.697E-03 -.305E+02 0.550E+02 0.104E+01 0.356E+02 -.209E+02 0.673E+01 -.505E+01 -.340E+02 -.780E+01 -.394E-02 0.567E-02 -.697E-03 -.305E+02 -.550E+02 0.104E+01 0.356E+02 0.209E+02 0.673E+01 -.505E+01 0.340E+02 -.780E+01 -.394E-02 -.567E-02 -.697E-03 0.305E+02 -.550E+02 -.104E+01 -.356E+02 0.209E+02 -.673E+01 0.505E+01 0.340E+02 0.780E+01 0.394E-02 -.567E-02 0.697E-03 -.646E+01 -.903E+02 0.129E+03 -.143E+02 0.706E+02 -.157E+03 0.206E+02 0.198E+02 0.283E+02 0.194E-02 -.480E-03 0.217E-02 0.646E+01 -.903E+02 -.129E+03 0.143E+02 0.706E+02 0.157E+03 -.206E+02 0.198E+02 -.283E+02 -.194E-02 -.480E-03 -.217E-02 0.646E+01 0.903E+02 -.129E+03 0.143E+02 -.706E+02 0.157E+03 -.206E+02 -.198E+02 -.283E+02 -.194E-02 0.480E-03 -.217E-02 -.646E+01 0.903E+02 0.129E+03 -.143E+02 -.706E+02 -.157E+03 0.206E+02 -.198E+02 0.283E+02 0.194E-02 0.480E-03 0.217E-02 -.270E+02 0.680E+02 0.125E+03 0.177E+02 -.366E+02 -.149E+03 0.934E+01 -.314E+02 0.242E+02 0.366E-02 0.114E-01 0.192E-02 0.270E+02 0.680E+02 -.125E+03 -.177E+02 -.366E+02 0.149E+03 -.934E+01 -.314E+02 -.242E+02 -.366E-02 0.114E-01 -.192E-02 0.270E+02 -.680E+02 -.125E+03 -.177E+02 0.366E+02 0.149E+03 -.934E+01 0.314E+02 -.242E+02 -.366E-02 -.114E-01 -.192E-02 -.270E+02 -.680E+02 0.125E+03 0.177E+02 0.366E+02 -.149E+03 0.934E+01 0.314E+02 0.242E+02 0.366E-02 -.114E-01 0.192E-02 -.178E+02 0.383E+02 -.360E+02 0.377E+02 -.160E+02 0.502E+02 -.199E+02 -.224E+02 -.143E+02 0.452E-02 0.536E-02 -.408E-03 0.178E+02 0.383E+02 0.360E+02 -.377E+02 -.160E+02 -.502E+02 0.199E+02 -.224E+02 0.143E+02 -.453E-02 0.536E-02 0.408E-03 0.178E+02 -.383E+02 0.360E+02 -.377E+02 0.160E+02 -.502E+02 0.199E+02 0.224E+02 0.143E+02 -.452E-02 -.536E-02 0.408E-03 -.178E+02 -.383E+02 -.360E+02 0.377E+02 0.160E+02 0.502E+02 -.199E+02 0.224E+02 -.143E+02 0.453E-02 -.536E-02 -.408E-03 0.154E+02 0.206E-05 -.525E+02 -.441E+02 0.117E-11 0.322E+02 0.286E+02 0.000E+00 0.203E+02 -.130E-02 0.112E-06 -.236E-02 -.154E+02 -.206E-05 0.525E+02 0.441E+02 -.208E-12 -.322E+02 -.286E+02 0.000E+00 -.203E+02 0.130E-02 -.112E-06 0.236E-02 -.736E+02 -.166E-05 -.334E+02 0.813E+02 0.794E-12 0.346E+02 -.767E+01 0.000E+00 -.113E+01 0.114E-02 0.530E-07 -.737E-03 0.736E+02 0.166E-05 0.334E+02 -.813E+02 -.250E-12 -.346E+02 0.767E+01 0.000E+00 0.113E+01 -.114E-02 -.530E-07 0.737E-03 0.297E+02 -.111E-05 -.904E+02 -.334E+02 0.102E-11 0.980E+02 0.374E+01 0.000E+00 -.746E+01 0.285E-03 0.348E-07 -.547E-03 -.297E+02 0.111E-05 0.904E+02 0.334E+02 -.355E-12 -.980E+02 -.374E+01 0.000E+00 0.746E+01 -.285E-03 -.348E-07 0.547E-03 -.475E+02 -.215E-05 -.359E+02 0.536E+02 0.140E-12 0.384E+02 -.621E+01 0.000E+00 -.241E+01 -.542E-03 0.135E-07 -.115E-02 0.475E+02 0.215E-05 0.359E+02 -.536E+02 0.460E-13 -.384E+02 0.621E+01 0.000E+00 0.241E+01 0.542E-03 -.135E-07 0.115E-02 0.549E+02 -.158E-05 -.820E+02 -.601E+02 0.201E-13 0.881E+02 0.541E+01 0.000E+00 -.624E+01 -.362E-04 0.519E-08 -.120E-02 -.549E+02 0.158E-05 0.820E+02 0.601E+02 0.220E-12 -.881E+02 -.541E+01 0.000E+00 0.624E+01 0.362E-04 -.519E-08 0.120E-02 -.388E+02 0.297E+02 -.456E+02 0.435E+02 -.320E+02 0.504E+02 -.477E+01 0.217E+01 -.484E+01 0.606E-03 0.635E-03 0.763E-04 0.388E+02 0.297E+02 0.456E+02 -.435E+02 -.320E+02 -.504E+02 0.477E+01 0.217E+01 0.484E+01 -.606E-03 0.635E-03 -.763E-04 0.388E+02 -.297E+02 0.456E+02 -.435E+02 0.320E+02 -.504E+02 0.477E+01 -.217E+01 0.484E+01 -.606E-03 -.635E-03 -.763E-04 -.388E+02 -.297E+02 -.456E+02 0.435E+02 0.320E+02 0.504E+02 -.477E+01 -.217E+01 -.484E+01 0.606E-03 -.635E-03 0.763E-04 0.435E+02 0.677E+02 0.218E+02 -.480E+02 -.740E+02 -.239E+02 0.447E+01 0.624E+01 0.213E+01 0.123E-02 0.138E-02 0.260E-03 -.435E+02 0.677E+02 -.218E+02 0.480E+02 -.740E+02 0.239E+02 -.447E+01 0.624E+01 -.213E+01 -.123E-02 0.138E-02 -.260E-03 -.435E+02 -.677E+02 -.218E+02 0.480E+02 0.740E+02 0.239E+02 -.447E+01 -.624E+01 -.213E+01 -.123E-02 -.138E-02 -.260E-03 0.435E+02 -.677E+02 0.218E+02 -.480E+02 0.740E+02 -.239E+02 0.447E+01 -.624E+01 0.213E+01 0.123E-02 -.138E-02 0.260E-03 -.713E+02 -.266E+02 0.197E+02 0.790E+02 0.276E+02 -.205E+02 -.760E+01 -.913E+00 0.748E+00 0.211E-03 -.105E-04 0.456E-03 0.713E+02 -.266E+02 -.197E+02 -.790E+02 0.276E+02 0.205E+02 0.760E+01 -.913E+00 -.748E+00 -.212E-03 -.105E-04 -.456E-03 0.713E+02 0.266E+02 -.197E+02 -.790E+02 -.276E+02 0.205E+02 0.760E+01 0.913E+00 -.748E+00 -.211E-03 0.105E-04 -.456E-03 -.713E+02 0.266E+02 0.197E+02 0.790E+02 -.276E+02 -.205E+02 -.760E+01 0.913E+00 0.748E+00 0.212E-03 0.105E-04 0.456E-03 0.170E+02 -.514E+02 -.235E+02 -.198E+02 0.564E+02 0.292E+02 0.291E+01 -.493E+01 -.571E+01 0.707E-04 0.275E-03 0.999E-03 -.170E+02 -.514E+02 0.235E+02 0.198E+02 0.564E+02 -.292E+02 -.291E+01 -.493E+01 0.571E+01 -.707E-04 0.275E-03 -.999E-03 -.170E+02 0.514E+02 0.235E+02 0.198E+02 -.564E+02 -.292E+02 -.291E+01 0.493E+01 0.571E+01 -.707E-04 -.275E-03 -.999E-03 0.170E+02 0.514E+02 -.235E+02 -.198E+02 -.564E+02 0.292E+02 0.291E+01 0.493E+01 -.571E+01 0.707E-04 -.275E-03 0.999E-03 -.680E+02 0.476E+02 0.210E+02 0.749E+02 -.516E+02 -.217E+02 -.692E+01 0.406E+01 0.672E+00 0.884E-03 0.162E-02 0.515E-03 0.680E+02 0.476E+02 -.210E+02 -.749E+02 -.516E+02 0.217E+02 0.692E+01 0.406E+01 -.672E+00 -.883E-03 0.162E-02 -.515E-03 0.680E+02 -.476E+02 -.210E+02 -.749E+02 0.516E+02 0.217E+02 0.692E+01 -.406E+01 -.672E+00 -.884E-03 -.162E-02 -.515E-03 -.680E+02 -.476E+02 0.210E+02 0.749E+02 0.516E+02 -.217E+02 -.692E+01 -.406E+01 0.672E+00 0.883E-03 -.162E-02 0.515E-03 0.373E+02 0.472E+02 -.160E+02 -.423E+02 -.516E+02 0.210E+02 0.500E+01 0.430E+01 -.487E+01 -.151E-03 0.141E-02 0.866E-03 -.373E+02 0.472E+02 0.160E+02 0.423E+02 -.516E+02 -.210E+02 -.500E+01 0.430E+01 0.487E+01 0.151E-03 0.141E-02 -.866E-03 -.373E+02 -.472E+02 0.160E+02 0.423E+02 0.516E+02 -.210E+02 -.500E+01 -.430E+01 0.487E+01 0.151E-03 -.141E-02 -.866E-03 0.373E+02 -.472E+02 -.160E+02 -.423E+02 0.516E+02 0.210E+02 0.500E+01 -.430E+01 -.487E+01 -.151E-03 -.141E-02 0.866E-03 -.460E+01 0.824E+02 -.179E+01 0.550E+01 -.903E+02 0.106E+01 -.890E+00 0.778E+01 0.768E+00 0.109E-02 0.108E-02 -.128E-03 0.460E+01 0.824E+02 0.179E+01 -.550E+01 -.903E+02 -.106E+01 0.890E+00 0.778E+01 -.768E+00 -.109E-02 0.108E-02 0.128E-03 0.460E+01 -.824E+02 0.179E+01 -.550E+01 0.903E+02 -.106E+01 0.890E+00 -.778E+01 -.768E+00 -.109E-02 -.108E-02 0.128E-03 -.460E+01 -.824E+02 -.179E+01 0.550E+01 0.903E+02 0.106E+01 -.890E+00 -.778E+01 0.768E+00 0.109E-02 -.108E-02 -.128E-03 0.430E+02 -.110E+02 0.197E+02 -.497E+02 0.127E+02 -.236E+02 0.664E+01 -.178E+01 0.385E+01 0.671E-03 0.109E-02 -.160E-03 -.430E+02 -.110E+02 -.197E+02 0.497E+02 0.127E+02 0.236E+02 -.664E+01 -.178E+01 -.385E+01 -.671E-03 0.109E-02 0.160E-03 -.430E+02 0.110E+02 -.197E+02 0.497E+02 -.127E+02 0.236E+02 -.664E+01 0.178E+01 -.385E+01 -.671E-03 -.109E-02 0.160E-03 0.430E+02 0.110E+02 0.197E+02 -.497E+02 -.127E+02 -.236E+02 0.664E+01 0.178E+01 0.385E+01 0.671E-03 -.109E-02 -.160E-03 -.604E+02 -.187E-05 0.201E+02 0.676E+02 0.223E-12 -.231E+02 -.702E+01 0.000E+00 0.290E+01 -.457E-03 -.686E-08 -.263E-03 0.604E+02 0.187E-05 -.201E+02 -.676E+02 -.758E-13 0.231E+02 0.702E+01 0.000E+00 -.290E+01 0.457E-03 0.686E-08 0.263E-03 0.549E+01 0.116E-05 -.791E+02 -.537E+01 0.549E-12 0.873E+02 -.140E+00 0.169E-20 -.813E+01 -.151E-04 0.434E-07 0.273E-03 -.549E+01 -.116E-05 0.791E+02 0.537E+01 0.354E-12 -.873E+02 0.140E+00 -.169E-20 0.813E+01 0.151E-04 -.434E-07 -.273E-03 ----------------------------------------------------------------------------------------------- -.577E-10 -.780E-10 0.275E-09 0.240E-12 0.758E-12 0.242E-12 -.107E-13 -.178E-14 -.888E-14 -.117E-10 0.348E-11 0.794E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.15789 0.00000 3.98159 0.040483 -0.000000 0.000755 5.45322 0.00000 5.41128 -0.040483 -0.000000 -0.000755 3.04969 0.00000 8.75352 -0.028679 -0.000000 -0.039045 15.56142 0.00000 0.63935 0.028679 -0.000000 0.039045 22.48838 5.05931 7.95833 -0.003920 0.006566 0.014371 15.50525 5.05931 1.48459 0.003920 0.006566 -0.014371 5.81399 3.17432 1.45956 0.003920 -0.006566 -0.014371 12.79712 3.17432 7.93330 -0.003920 -0.006566 0.014371 9.30555 0.00000 4.69643 0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.45993 4.11681 4.68392 0.000000 -0.000000 -0.000000 14.15118 4.11681 4.70895 0.000000 -0.000000 -0.000000 19.17589 4.11963 2.34767 -0.027573 -0.225009 0.126479 18.81774 4.11963 7.09525 0.027573 -0.225009 -0.126479 9.12648 4.11399 7.07023 0.027573 0.225009 -0.126479 9.48463 4.11399 2.32264 -0.027573 0.225009 0.126479 20.88109 5.49435 4.88394 -0.096901 -0.108205 -0.199787 17.11254 5.49435 4.55899 0.096901 -0.108205 0.199787 7.42128 2.73928 4.53396 0.096901 0.108205 0.199787 11.18983 2.73928 4.85891 -0.096901 0.108205 -0.199787 16.67799 2.72130 9.23957 0.261648 -0.123871 0.080205 21.31563 2.72130 0.20336 -0.261648 -0.123871 -0.080205 11.62438 5.51233 0.17833 -0.261648 0.123871 -0.080205 6.98673 5.51233 9.21454 0.261648 0.123871 0.080205 3.85004 0.00000 2.59869 -0.019465 -0.000000 -0.018748 14.76107 0.00000 6.79418 0.019465 -0.000000 0.018748 2.11150 0.00000 5.74797 0.020655 -0.000000 -0.011624 16.49961 0.00000 3.64489 -0.020655 -0.000000 0.011624 22.72450 6.45274 1.35105 -0.043510 -0.022233 0.010307 15.26913 6.45274 8.09187 0.043510 -0.022233 -0.010307 5.57787 1.78089 8.06685 0.043510 0.022233 -0.010307 13.03324 1.78089 1.32602 -0.043510 0.022233 0.010307 20.07163 3.79408 8.64709 0.081258 0.090419 -0.040969 17.92200 3.79408 0.79583 -0.081258 0.090419 0.040969 8.23074 4.43955 0.77080 -0.081258 -0.090419 0.040969 10.38037 4.43955 8.62206 0.081258 -0.090419 -0.040969 20.45785 4.46011 3.93055 0.088762 -0.045303 0.067671 17.53578 4.46011 5.51238 -0.088762 -0.045303 -0.067671 7.84452 3.77351 5.48735 -0.088762 0.045303 -0.067671 10.76659 3.77351 3.90552 0.088762 0.045303 0.067671 20.32345 5.22356 6.23047 0.044637 0.085915 0.040080 17.67018 5.22356 3.21245 -0.044637 0.085915 -0.040080 7.97892 3.01007 3.18742 -0.044637 -0.085915 -0.040080 10.63219 3.01007 6.20544 0.044637 -0.085915 0.040080 20.44652 6.83932 4.40939 0.083289 0.086924 0.085755 17.54710 6.83932 5.03353 -0.083289 0.086924 -0.085755 7.85584 1.39431 5.00851 -0.083289 -0.086924 -0.085755 10.75527 1.39431 4.38436 0.083289 -0.086924 0.085755 20.03496 1.39813 9.06212 0.073069 0.075636 0.054561 17.95867 1.39813 0.38080 -0.073069 0.075636 -0.054561 8.26741 6.83549 0.35577 -0.073069 -0.075636 -0.054561 10.34370 6.83549 9.03709 0.073069 -0.075636 0.054561 20.76973 2.98481 1.57846 0.133486 -0.008850 0.006633 17.22390 2.98481 7.86446 -0.133486 -0.008850 -0.006633 7.53264 5.24882 7.83944 -0.133486 0.008850 -0.006633 11.07847 5.24882 1.55343 0.133486 0.008850 0.006633 22.37198 5.52621 4.99132 -0.145013 0.098376 0.007290 15.62165 5.52621 4.45160 0.145013 0.098376 -0.007290 5.93039 2.70742 4.42657 0.145013 -0.098376 -0.007290 12.68072 2.70742 4.96630 -0.145013 -0.098376 0.007290 3.40377 2.68801 0.17683 -0.010162 0.038820 0.049430 15.20734 2.68801 9.21604 0.010162 0.038820 -0.049430 24.89860 5.54562 9.24106 0.010162 -0.038820 -0.049430 13.09503 5.54562 0.20186 -0.010162 -0.038820 0.049430 0.64771 0.00000 2.12021 0.090170 -0.000000 0.045921 17.96340 0.00000 7.27266 -0.090170 -0.000000 -0.045921 9.60852 0.00000 6.79585 -0.141413 -0.000000 -0.009165 9.00259 0.00000 2.59702 0.141413 -0.000000 0.009165 3.59981 2.85083 6.11884 -0.034948 0.113526 -0.014230 15.01130 2.85083 3.27403 0.034948 0.113526 0.014230 24.70256 5.38280 3.29906 0.034948 -0.113526 0.014230 13.29107 5.38280 6.14387 -0.034948 -0.113526 -0.014230 19.74237 5.86694 1.50980 -0.175152 0.108543 0.036055 18.25126 5.86694 7.93312 0.175152 0.108543 -0.036055 8.56000 2.36669 7.90809 0.175152 -0.108543 -0.036055 10.05111 2.36669 1.48478 -0.175152 -0.108543 0.036055 19.27064 2.30364 6.20997 0.017654 0.025880 0.037420 18.72299 2.30364 3.23295 -0.017654 0.025880 -0.037420 9.03173 5.92998 3.20792 -0.017654 -0.025880 -0.037420 9.57938 5.92998 6.18495 0.017654 -0.025880 0.037420 3.53288 3.07742 3.20210 0.005813 -0.036574 -0.046920 15.07823 3.07742 6.19077 -0.005813 -0.036574 0.046920 24.76949 5.15621 6.21579 -0.005813 0.036574 0.046920 13.22414 5.15621 3.22713 0.005813 0.036574 -0.046920 11.91985 0.00000 7.89457 -0.019057 -0.000000 0.023975 6.69126 0.00000 1.49829 0.019057 -0.000000 -0.023975 1.62703 0.00000 2.28659 -0.065928 -0.000000 -0.022265 16.98408 0.00000 7.10627 0.065928 -0.000000 0.022265 0.22267 0.00000 2.99904 0.074275 -0.000000 0.076679 18.38844 0.00000 6.39383 -0.074275 -0.000000 -0.076679 10.54589 0.00000 7.19200 -0.069766 -0.000000 0.083543 8.06522 0.00000 2.20087 0.069766 -0.000000 -0.083543 8.97728 0.00000 7.54242 0.222242 -0.000000 -0.122852 9.63383 0.00000 1.85045 -0.222242 -0.000000 0.122852 4.26539 2.52059 6.79443 -0.022752 -0.053333 0.012576 14.34572 2.52059 2.59844 0.022752 -0.053333 -0.012576 24.03698 5.71304 2.62346 0.022752 0.053333 -0.012576 13.95665 5.71304 6.81946 -0.022752 0.053333 0.012576 3.06196 2.06709 5.86490 -0.032293 -0.042649 -0.001853 15.54915 2.06709 3.52797 0.032293 -0.042649 0.001853 25.24041 6.16654 3.55299 0.032293 0.042649 0.001853 12.75322 6.16654 5.88993 -0.032293 0.042649 -0.001853 20.72051 6.00064 1.43980 0.152014 0.074454 0.008375 17.27311 6.00064 8.00312 -0.152014 0.074454 -0.008375 7.58185 2.23299 7.97809 -0.152014 -0.074454 -0.008375 11.02926 2.23299 1.41477 0.152014 -0.074454 0.008375 19.41683 6.47625 2.20741 0.134052 0.025100 0.012944 18.57680 6.47625 7.23551 -0.134052 0.025100 -0.012944 8.88554 1.75738 7.21048 -0.134052 -0.025100 -0.012944 9.72557 1.75738 2.18239 0.134052 -0.025100 0.012944 20.11061 1.79833 6.14860 -0.016887 0.035579 -0.024053 17.88302 1.79833 3.29432 0.016887 0.035579 0.024053 8.19176 6.43530 3.26929 0.016887 -0.035579 0.024053 10.41935 6.43530 6.12357 -0.016887 -0.035579 -0.024053 18.69380 1.76958 6.79374 0.006066 -0.122861 0.123954 19.29983 1.76958 2.64918 -0.006066 -0.122861 -0.123954 9.60857 6.46405 2.62415 -0.006066 0.122861 -0.123954 9.00254 6.46405 6.76872 0.006066 0.122861 0.123954 3.63651 2.10198 3.09952 0.033328 -0.040695 0.039713 14.97460 2.10198 6.29334 -0.033328 -0.040695 -0.039713 24.66586 6.13165 6.31837 -0.033328 0.040695 -0.039713 13.32777 6.13165 3.12455 0.033328 0.040695 0.039713 22.08111 3.28582 2.76390 -0.067619 0.001741 0.000787 15.91252 3.28582 6.67903 0.067619 0.001741 -0.000787 6.22126 4.94781 6.65400 0.067619 -0.001741 -0.000787 12.38985 4.94781 2.73887 -0.067619 -0.001741 0.000787 12.84515 0.00000 7.54062 0.102692 -0.000000 -0.044901 5.76596 0.00000 1.85225 -0.102692 -0.000000 0.044901 11.96253 0.00000 8.87522 -0.010917 -0.000000 0.026961 6.64858 0.00000 0.51765 0.010917 -0.000000 -0.026961 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.9610095517 eV energy without entropy= -687.9610095517 energy(sigma->0) = -687.96100955 d Force = 0.3879102E-01[ 0.554E-02, 0.720E-01] d Energy = 0.3470481E-01 0.409E-02 d Force = 0.1605649E+02[ 0.160E+02, 0.161E+02] d Ewald = 0.2548766E+02-0.943E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2303547E-01 (-0.2435869E+00) number of electron 559.9999992 magnetization augmentation part 35.1890615 magnetization free energy = -0.675621225543E+03 energy without entropy= -0.675621225543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3749871E-02 (-0.5349382E-02) number of electron 559.9999992 magnetization augmentation part 35.1780648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0715 1.0715 free energy = -0.675624975414E+03 energy without entropy= -0.675624975414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6384577E-03 (-0.1476154E-03) number of electron 559.9999992 magnetization augmentation part 35.1764127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 1.0898 1.8373 free energy = -0.675624336956E+03 energy without entropy= -0.675624336956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1406641E-03 (-0.9204745E-04) number of electron 559.9999992 magnetization augmentation part 35.1782754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4423 2.1880 1.0694 1.0694 free energy = -0.675624196292E+03 energy without entropy= -0.675624196292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1023912E-04 (-0.1606394E-04) number of electron 559.9999992 magnetization augmentation part 35.1786245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3645 2.3107 1.1585 1.1585 0.8305 free energy = -0.675624186053E+03 energy without entropy= -0.675624186053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.3817957E-05 (-0.3047259E-05) number of electron 559.9999992 magnetization augmentation part 35.1786245 magnetization free energy = -0.675624182235E+03 energy without entropy= -0.675624182235E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1880 2 -35.1880 3 -34.8864 4 -34.8864 5 -34.8359 6 -34.8359 7 -34.8359 8 -34.8359 9 -39.1043 10 -39.2666 11 -38.7839 12 -38.7839 13 -38.6443 14 -38.6443 15 -38.6443 16 -38.6443 17 -94.8615 18 -94.8615 19 -94.8615 20 -94.8615 21 -94.6913 22 -94.6913 23 -94.6913 24 -94.6913 25 -93.7518 26 -93.7518 27 -93.4186 28 -93.4186 29 -93.2118 30 -93.2118 31 -93.2118 32 -93.2118 33 -74.2339 34 -74.2339 35 -74.2339 36 -74.2339 37 -74.3004 38 -74.3004 39 -74.3004 40 -74.3004 41 -74.4042 42 -74.4042 43 -74.4042 44 -74.4042 45 -74.4802 46 -74.4802 47 -74.4802 48 -74.4802 49 -74.3486 50 -74.3486 51 -74.3486 52 -74.3486 53 -74.3969 54 -74.3969 55 -74.3969 56 -74.3969 57 -74.4667 58 -74.4667 59 -74.4667 60 -74.4667 61 -74.0478 62 -74.0478 63 -74.0478 64 -74.0478 65 -75.8925 66 -75.8925 67 -75.4827 68 -75.4827 69 -75.0662 70 -75.0662 71 -75.0662 72 -75.0662 73 -74.6519 74 -74.6519 75 -74.6519 76 -74.6519 77 -74.8677 78 -74.8677 79 -74.8677 80 -74.8677 81 -74.9618 82 -74.9618 83 -74.9618 84 -74.9618 85 -75.1956 86 -75.1956 87 -39.0275 88 -39.0275 89 -39.7700 90 -39.7700 91 -38.1838 92 -38.1838 93 -39.6455 94 -39.6455 95 -38.1894 96 -38.1895 97 -38.1894 98 -38.1895 99 -38.7003 100 -38.7003 101 -38.7003 102 -38.7003 103 -37.9860 104 -37.9861 105 -37.9860 106 -37.9861 107 -38.5418 108 -38.5418 109 -38.5418 110 -38.5418 111 -38.5136 112 -38.5135 113 -38.5136 114 -38.5135 115 -38.6768 116 -38.6768 117 -38.6768 118 -38.6768 119 -38.5349 120 -38.5348 121 -38.5349 122 -38.5348 123 -38.1917 124 -38.1918 125 -38.1917 126 -38.1918 127 -38.6464 128 -38.6464 129 -38.7904 130 -38.7904 E-fermi : -0.1129 XC(G=0): -8.6504 alpha+bet : -7.8969 Fermi energy: -0.1128620572 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9159 2.00000 2 -27.9159 2.00000 3 -27.6310 2.00000 4 -27.6309 2.00000 5 -27.5760 2.00000 6 -27.5759 2.00000 7 -27.5687 2.00000 8 -27.5687 2.00000 9 -23.3389 2.00000 10 -23.3285 2.00000 11 -23.2699 2.00000 12 -23.2670 2.00000 13 -23.1257 2.00000 14 -23.1189 2.00000 15 -23.0655 2.00000 16 -23.0596 2.00000 17 -20.5932 2.00000 18 -20.5826 2.00000 19 -20.3507 2.00000 20 -20.3354 2.00000 21 -19.8029 2.00000 22 -19.7990 2.00000 23 -19.7208 2.00000 24 -19.7204 2.00000 25 -19.6989 2.00000 26 -19.6854 2.00000 27 -19.6712 2.00000 28 -19.6645 2.00000 29 -19.6614 2.00000 30 -19.6467 2.00000 31 -19.6069 2.00000 32 -19.5798 2.00000 33 -19.5599 2.00000 34 -19.5579 2.00000 35 -19.4607 2.00000 36 -19.4471 2.00000 37 -19.3539 2.00000 38 -19.3370 2.00000 39 -19.1489 2.00000 40 -19.1027 2.00000 41 -19.0818 2.00000 42 -19.0774 2.00000 43 -19.0727 2.00000 44 -19.0614 2.00000 45 -19.0557 2.00000 46 -19.0397 2.00000 47 -19.0211 2.00000 48 -19.0201 2.00000 49 -19.0025 2.00000 50 -18.9903 2.00000 51 -18.9637 2.00000 52 -18.9383 2.00000 53 -18.9142 2.00000 54 -18.8891 2.00000 55 -18.8724 2.00000 56 -18.8582 2.00000 57 -18.8446 2.00000 58 -18.8403 2.00000 59 -18.8252 2.00000 60 -18.7991 2.00000 61 -18.7711 2.00000 62 -18.7483 2.00000 63 -13.3856 2.00000 64 -13.3847 2.00000 65 -12.9829 2.00000 66 -12.9784 2.00000 67 -12.9611 2.00000 68 -12.9584 2.00000 69 -12.8378 2.00000 70 -12.8377 2.00000 71 -11.4475 2.00000 72 -11.4475 2.00000 73 -11.4232 2.00000 74 -11.4203 2.00000 75 -11.3892 2.00000 76 -11.3889 2.00000 77 -11.1810 2.00000 78 -11.1796 2.00000 79 -11.1671 2.00000 80 -11.1671 2.00000 81 -11.1485 2.00000 82 -11.1479 2.00000 83 -11.1457 2.00000 84 -11.1316 2.00000 85 -11.1207 2.00000 86 -11.1174 2.00000 87 -11.0896 2.00000 88 -11.0874 2.00000 89 -11.0798 2.00000 90 -11.0780 2.00000 91 -11.0773 2.00000 92 -11.0685 2.00000 93 -11.0597 2.00000 94 -11.0572 2.00000 95 -9.4372 2.00000 96 -9.2524 2.00000 97 -9.2040 2.00000 98 -9.0768 2.00000 99 -9.0230 2.00000 100 -8.8110 2.00000 101 -8.7769 2.00000 102 -8.6635 2.00000 103 -8.4436 2.00000 104 -8.4195 2.00000 105 -8.3747 2.00000 106 -8.3430 2.00000 107 -7.7993 2.00000 108 -7.7885 2.00000 109 -7.7624 2.00000 110 -7.6786 2.00000 111 -7.6173 2.00000 112 -7.6158 2.00000 113 -7.5657 2.00000 114 -7.5393 2.00000 115 -7.5252 2.00000 116 -7.4957 2.00000 117 -7.4672 2.00000 118 -7.4492 2.00000 119 -7.4409 2.00000 120 -7.3784 2.00000 121 -7.3540 2.00000 122 -7.3272 2.00000 123 -7.3082 2.00000 124 -7.2571 2.00000 125 -6.9962 2.00000 126 -6.9232 2.00000 127 -6.8635 2.00000 128 -6.8619 2.00000 129 -6.7191 2.00000 130 -6.6736 2.00000 131 -6.5781 2.00000 132 -6.5648 2.00000 133 -6.5429 2.00000 134 -6.5246 2.00000 135 -6.5103 2.00000 136 -6.3946 2.00000 137 -6.3496 2.00000 138 -6.3241 2.00000 139 -6.2330 2.00000 140 -6.2028 2.00000 141 -6.1859 2.00000 142 -6.1456 2.00000 143 -6.1074 2.00000 144 -6.0995 2.00000 145 -5.9713 2.00000 146 -5.9512 2.00000 147 -5.7899 2.00000 148 -5.7296 2.00000 149 -5.5479 2.00000 150 -5.5479 2.00000 151 -5.3492 2.00000 152 -5.3034 2.00000 153 -5.2711 2.00000 154 -5.2619 2.00000 155 -4.9455 2.00000 156 -4.8585 2.00000 157 -4.8311 2.00000 158 -4.6750 2.00000 159 -4.6059 2.00000 160 -4.5149 2.00000 161 -4.4927 2.00000 162 -4.4095 2.00000 163 -4.3925 2.00000 164 -4.3156 2.00000 165 -4.1823 2.00000 166 -4.1481 2.00000 167 -4.0963 2.00000 168 -4.0081 2.00000 169 -3.9204 2.00000 170 -3.7534 2.00000 171 -3.6265 2.00000 172 -3.6006 2.00000 173 -3.4971 2.00000 174 -3.4954 2.00000 175 -3.4608 2.00000 176 -3.4532 2.00000 177 -3.4274 2.00000 178 -3.3561 2.00000 179 -3.3358 2.00000 180 -3.2976 2.00000 181 -3.2974 2.00000 182 -3.2268 2.00000 183 -3.2176 2.00000 184 -3.2036 2.00000 185 -3.1878 2.00000 186 -3.1633 2.00000 187 -3.1249 2.00000 188 -3.0693 2.00000 189 -3.0670 2.00000 190 -3.0298 2.00000 191 -2.9667 2.00000 192 -2.9556 2.00000 193 -2.9528 2.00000 194 -2.9472 2.00000 195 -2.8961 2.00000 196 -2.8555 2.00000 197 -2.8340 2.00000 198 -2.8218 2.00000 199 -2.7858 2.00000 200 -2.7528 2.00000 201 -2.7322 2.00000 202 -2.6287 2.00000 203 -2.5904 2.00000 204 -2.5784 2.00000 205 -2.5453 2.00000 206 -2.5313 2.00000 207 -2.5160 2.00000 208 -2.4576 2.00000 209 -2.4052 2.00000 210 -2.4046 2.00000 211 -2.3876 2.00000 212 -2.2965 2.00000 213 -2.2882 2.00000 214 -2.2641 2.00000 215 -2.2641 2.00000 216 -2.2402 2.00000 217 -2.2242 2.00000 218 -2.1374 2.00000 219 -2.0862 2.00000 220 -2.0764 2.00000 221 -2.0631 2.00000 222 -2.0234 2.00000 223 -1.9859 2.00000 224 -1.8272 2.00000 225 -1.7723 2.00000 226 -1.7717 2.00000 227 -1.7672 2.00000 228 -1.7068 2.00000 229 -1.6437 2.00000 230 -1.6127 2.00000 231 -1.5834 2.00000 232 -1.5691 2.00000 233 -1.5441 2.00000 234 -1.5373 2.00000 235 -1.4698 2.00000 236 -1.4226 2.00000 237 -1.4213 2.00000 238 -1.3671 2.00000 239 -1.3547 2.00000 240 -1.3288 2.00000 241 -1.3274 2.00000 242 -1.3031 2.00000 243 -1.2371 2.00000 244 -1.1983 2.00000 245 -1.1970 2.00000 246 -1.1319 2.00000 247 -1.1039 2.00000 248 -1.0984 2.00000 249 -1.0521 2.00000 250 -1.0397 2.00000 251 -1.0172 2.00000 252 -0.9964 2.00000 253 -0.9954 2.00000 254 -0.9631 2.00000 255 -0.9422 2.00000 256 -0.9222 2.00000 257 -0.9024 2.00000 258 -0.8733 2.00000 259 -0.8679 2.00000 260 -0.8538 2.00000 261 -0.8491 2.00000 262 -0.8466 2.00000 263 -0.8103 2.00000 264 -0.7893 2.00000 265 -0.7485 2.00000 266 -0.7485 2.00000 267 -0.7383 2.00000 268 -0.7123 2.00000 269 -0.6928 2.00000 270 -0.6863 2.00000 271 -0.6849 2.00000 272 -0.6797 2.00000 273 -0.6458 2.00000 274 -0.6315 2.00000 275 -0.5591 2.00000 276 -0.5576 2.00000 277 -0.5539 2.00000 278 -0.5370 2.00000 279 -0.4913 2.00000 280 -0.4615 2.00000 281 4.5522 0.00000 282 5.4306 0.00000 283 5.8397 0.00000 284 6.2093 0.00000 285 6.2593 0.00000 286 6.5248 0.00000 287 6.6158 0.00000 288 6.6186 0.00000 289 6.6796 0.00000 290 6.6815 0.00000 291 7.0805 0.00000 292 7.0870 0.00000 293 7.1176 0.00000 294 7.2198 0.00000 295 7.2873 0.00000 296 7.3730 0.00000 297 7.4461 0.00000 298 7.4777 0.00000 299 7.5875 0.00000 300 7.6099 0.00000 301 7.6937 0.00000 302 7.7289 0.00000 303 7.7299 0.00000 304 7.8206 0.00000 305 7.8269 0.00000 306 7.8502 0.00000 307 7.9651 0.00000 308 7.9705 0.00000 309 7.9819 0.00000 310 7.9889 0.00000 311 8.0511 0.00000 312 8.1080 0.00000 313 8.1097 0.00000 314 8.1353 0.00000 315 8.1755 0.00000 316 8.2428 0.00000 317 8.2590 0.00000 318 8.2736 0.00000 319 8.2881 0.00000 320 8.3044 0.00000 321 8.3160 0.00000 322 8.3384 0.00000 323 8.4154 0.00000 324 8.4548 0.00000 325 8.4658 0.00000 326 8.5000 0.00000 327 8.5108 0.00000 328 8.5358 0.00000 329 8.5579 0.00000 330 8.6721 0.00000 331 8.7096 0.00000 332 8.7172 0.00000 333 8.7353 0.00000 334 8.7631 0.00000 335 8.8465 0.00000 336 8.8705 0.00000 337 8.8714 0.00000 338 8.9220 0.00000 339 8.9289 0.00000 340 8.9720 0.00000 341 8.9762 0.00000 342 8.9762 0.00000 343 9.0362 0.00000 344 9.0426 0.00000 345 9.1032 0.00000 346 9.1181 0.00000 347 9.1423 0.00000 348 9.2058 0.00000 349 9.2319 0.00000 350 9.2503 0.00000 351 9.2587 0.00000 352 9.2974 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9159 2.00000 2 -27.9159 2.00000 3 -27.6310 2.00000 4 -27.6309 2.00000 5 -27.5759 2.00000 6 -27.5759 2.00000 7 -27.5687 2.00000 8 -27.5687 2.00000 9 -23.3379 2.00000 10 -23.3295 2.00000 11 -23.2709 2.00000 12 -23.2659 2.00000 13 -23.1264 2.00000 14 -23.1182 2.00000 15 -23.0648 2.00000 16 -23.0602 2.00000 17 -20.5932 2.00000 18 -20.5826 2.00000 19 -20.3508 2.00000 20 -20.3356 2.00000 21 -19.8009 2.00000 22 -19.8007 2.00000 23 -19.7216 2.00000 24 -19.7213 2.00000 25 -19.6930 2.00000 26 -19.6869 2.00000 27 -19.6791 2.00000 28 -19.6707 2.00000 29 -19.6585 2.00000 30 -19.6279 2.00000 31 -19.6044 2.00000 32 -19.5996 2.00000 33 -19.5659 2.00000 34 -19.5470 2.00000 35 -19.4600 2.00000 36 -19.4449 2.00000 37 -19.3534 2.00000 38 -19.3385 2.00000 39 -19.1492 2.00000 40 -19.1078 2.00000 41 -19.0806 2.00000 42 -19.0757 2.00000 43 -19.0685 2.00000 44 -19.0631 2.00000 45 -19.0586 2.00000 46 -19.0386 2.00000 47 -19.0219 2.00000 48 -19.0154 2.00000 49 -19.0020 2.00000 50 -18.9893 2.00000 51 -18.9688 2.00000 52 -18.9379 2.00000 53 -18.9144 2.00000 54 -18.8885 2.00000 55 -18.8713 2.00000 56 -18.8599 2.00000 57 -18.8427 2.00000 58 -18.8416 2.00000 59 -18.8238 2.00000 60 -18.7997 2.00000 61 -18.7719 2.00000 62 -18.7480 2.00000 63 -13.3853 2.00000 64 -13.3850 2.00000 65 -12.9815 2.00000 66 -12.9801 2.00000 67 -12.9600 2.00000 68 -12.9593 2.00000 69 -12.8382 2.00000 70 -12.8370 2.00000 71 -11.4480 2.00000 72 -11.4473 2.00000 73 -11.4223 2.00000 74 -11.4212 2.00000 75 -11.3892 2.00000 76 -11.3889 2.00000 77 -11.1807 2.00000 78 -11.1805 2.00000 79 -11.1674 2.00000 80 -11.1673 2.00000 81 -11.1478 2.00000 82 -11.1469 2.00000 83 -11.1408 2.00000 84 -11.1401 2.00000 85 -11.1178 2.00000 86 -11.1176 2.00000 87 -11.0892 2.00000 88 -11.0891 2.00000 89 -11.0790 2.00000 90 -11.0782 2.00000 91 -11.0738 2.00000 92 -11.0733 2.00000 93 -11.0580 2.00000 94 -11.0578 2.00000 95 -9.4078 2.00000 96 -9.3199 2.00000 97 -9.1708 2.00000 98 -9.0909 2.00000 99 -8.9572 2.00000 100 -8.8727 2.00000 101 -8.7438 2.00000 102 -8.6879 2.00000 103 -8.4436 2.00000 104 -8.4221 2.00000 105 -8.3711 2.00000 106 -8.3393 2.00000 107 -7.7972 2.00000 108 -7.7930 2.00000 109 -7.7540 2.00000 110 -7.6937 2.00000 111 -7.6164 2.00000 112 -7.5998 2.00000 113 -7.5579 2.00000 114 -7.5299 2.00000 115 -7.5139 2.00000 116 -7.4944 2.00000 117 -7.4652 2.00000 118 -7.4392 2.00000 119 -7.4292 2.00000 120 -7.4060 2.00000 121 -7.3748 2.00000 122 -7.3509 2.00000 123 -7.2954 2.00000 124 -7.2603 2.00000 125 -6.9652 2.00000 126 -6.9521 2.00000 127 -6.8914 2.00000 128 -6.8906 2.00000 129 -6.6501 2.00000 130 -6.6457 2.00000 131 -6.6073 2.00000 132 -6.6055 2.00000 133 -6.5159 2.00000 134 -6.5132 2.00000 135 -6.4715 2.00000 136 -6.3900 2.00000 137 -6.3882 2.00000 138 -6.3501 2.00000 139 -6.2244 2.00000 140 -6.2048 2.00000 141 -6.1859 2.00000 142 -6.1467 2.00000 143 -6.1018 2.00000 144 -6.1007 2.00000 145 -5.9823 2.00000 146 -5.9394 2.00000 147 -5.7777 2.00000 148 -5.7418 2.00000 149 -5.5460 2.00000 150 -5.5411 2.00000 151 -5.3514 2.00000 152 -5.2909 2.00000 153 -5.2808 2.00000 154 -5.2709 2.00000 155 -4.9002 2.00000 156 -4.8992 2.00000 157 -4.7762 2.00000 158 -4.7300 2.00000 159 -4.6220 2.00000 160 -4.5043 2.00000 161 -4.4542 2.00000 162 -4.4467 2.00000 163 -4.4020 2.00000 164 -4.2837 2.00000 165 -4.2010 2.00000 166 -4.1615 2.00000 167 -4.0754 2.00000 168 -4.0224 2.00000 169 -3.9317 2.00000 170 -3.7610 2.00000 171 -3.6083 2.00000 172 -3.5719 2.00000 173 -3.5203 2.00000 174 -3.5061 2.00000 175 -3.4706 2.00000 176 -3.4351 2.00000 177 -3.4191 2.00000 178 -3.3846 2.00000 179 -3.3403 2.00000 180 -3.3400 2.00000 181 -3.2596 2.00000 182 -3.2372 2.00000 183 -3.1912 2.00000 184 -3.1828 2.00000 185 -3.1515 2.00000 186 -3.1399 2.00000 187 -3.1265 2.00000 188 -3.1123 2.00000 189 -3.0752 2.00000 190 -3.0620 2.00000 191 -2.9813 2.00000 192 -2.9535 2.00000 193 -2.9393 2.00000 194 -2.9201 2.00000 195 -2.8890 2.00000 196 -2.8762 2.00000 197 -2.8686 2.00000 198 -2.8366 2.00000 199 -2.7962 2.00000 200 -2.7385 2.00000 201 -2.6770 2.00000 202 -2.6754 2.00000 203 -2.5718 2.00000 204 -2.5716 2.00000 205 -2.5410 2.00000 206 -2.5338 2.00000 207 -2.4768 2.00000 208 -2.4633 2.00000 209 -2.4175 2.00000 210 -2.3827 2.00000 211 -2.3406 2.00000 212 -2.3057 2.00000 213 -2.2928 2.00000 214 -2.2873 2.00000 215 -2.2673 2.00000 216 -2.2451 2.00000 217 -2.1921 2.00000 218 -2.1829 2.00000 219 -2.0851 2.00000 220 -2.0672 2.00000 221 -2.0619 2.00000 222 -2.0392 2.00000 223 -1.9583 2.00000 224 -1.8562 2.00000 225 -1.7940 2.00000 226 -1.7699 2.00000 227 -1.7372 2.00000 228 -1.7318 2.00000 229 -1.6208 2.00000 230 -1.6181 2.00000 231 -1.5743 2.00000 232 -1.5679 2.00000 233 -1.5629 2.00000 234 -1.5067 2.00000 235 -1.4811 2.00000 236 -1.4526 2.00000 237 -1.4090 2.00000 238 -1.3715 2.00000 239 -1.3492 2.00000 240 -1.3342 2.00000 241 -1.3266 2.00000 242 -1.3033 2.00000 243 -1.2389 2.00000 244 -1.2303 2.00000 245 -1.1812 2.00000 246 -1.1271 2.00000 247 -1.1022 2.00000 248 -1.0876 2.00000 249 -1.0400 2.00000 250 -1.0272 2.00000 251 -1.0166 2.00000 252 -1.0090 2.00000 253 -0.9888 2.00000 254 -0.9818 2.00000 255 -0.9368 2.00000 256 -0.9266 2.00000 257 -0.9008 2.00000 258 -0.8829 2.00000 259 -0.8787 2.00000 260 -0.8581 2.00000 261 -0.8580 2.00000 262 -0.8133 2.00000 263 -0.7939 2.00000 264 -0.7669 2.00000 265 -0.7499 2.00000 266 -0.7496 2.00000 267 -0.7356 2.00000 268 -0.7336 2.00000 269 -0.7113 2.00000 270 -0.6943 2.00000 271 -0.6709 2.00000 272 -0.6687 2.00000 273 -0.6511 2.00000 274 -0.6471 2.00000 275 -0.5929 2.00000 276 -0.5547 2.00000 277 -0.5506 2.00000 278 -0.5042 2.00000 279 -0.4882 2.00000 280 -0.4776 2.00000 281 4.8984 0.00000 282 4.9774 0.00000 283 5.9124 0.00000 284 6.0630 0.00000 285 6.2854 0.00000 286 6.4013 0.00000 287 6.5588 0.00000 288 6.6547 0.00000 289 6.7679 0.00000 290 6.9769 0.00000 291 6.9952 0.00000 292 7.0753 0.00000 293 7.2293 0.00000 294 7.2540 0.00000 295 7.3460 0.00000 296 7.3568 0.00000 297 7.4105 0.00000 298 7.5453 0.00000 299 7.5773 0.00000 300 7.6389 0.00000 301 7.6530 0.00000 302 7.6921 0.00000 303 7.7431 0.00000 304 7.8089 0.00000 305 7.8339 0.00000 306 7.8343 0.00000 307 7.8783 0.00000 308 7.9403 0.00000 309 7.9872 0.00000 310 8.0008 0.00000 311 8.0302 0.00000 312 8.0803 0.00000 313 8.0940 0.00000 314 8.1679 0.00000 315 8.1714 0.00000 316 8.1978 0.00000 317 8.2201 0.00000 318 8.2514 0.00000 319 8.2658 0.00000 320 8.2839 0.00000 321 8.3404 0.00000 322 8.3567 0.00000 323 8.4276 0.00000 324 8.4659 0.00000 325 8.5028 0.00000 326 8.5381 0.00000 327 8.5632 0.00000 328 8.5842 0.00000 329 8.6468 0.00000 330 8.6502 0.00000 331 8.7026 0.00000 332 8.7205 0.00000 333 8.7602 0.00000 334 8.7653 0.00000 335 8.7893 0.00000 336 8.8227 0.00000 337 8.8775 0.00000 338 8.8778 0.00000 339 8.9017 0.00000 340 8.9231 0.00000 341 8.9234 0.00000 342 8.9606 0.00000 343 9.0048 0.00000 344 9.0711 0.00000 345 9.1279 0.00000 346 9.1324 0.00000 347 9.1525 0.00000 348 9.1869 0.00000 349 9.2463 0.00000 350 9.2662 0.00000 351 9.3234 0.00000 352 9.3292 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9159 2.00000 2 -27.9159 2.00000 3 -27.6310 2.00000 4 -27.6309 2.00000 5 -27.5760 2.00000 6 -27.5759 2.00000 7 -27.5687 2.00000 8 -27.5687 2.00000 9 -23.3369 2.00000 10 -23.3305 2.00000 11 -23.2721 2.00000 12 -23.2649 2.00000 13 -23.1271 2.00000 14 -23.1176 2.00000 15 -23.0642 2.00000 16 -23.0609 2.00000 17 -20.5932 2.00000 18 -20.5826 2.00000 19 -20.3507 2.00000 20 -20.3356 2.00000 21 -19.8010 2.00000 22 -19.8003 2.00000 23 -19.7221 2.00000 24 -19.7201 2.00000 25 -19.6912 2.00000 26 -19.6895 2.00000 27 -19.6837 2.00000 28 -19.6722 2.00000 29 -19.6575 2.00000 30 -19.6152 2.00000 31 -19.6059 2.00000 32 -19.6014 2.00000 33 -19.5773 2.00000 34 -19.5391 2.00000 35 -19.4608 2.00000 36 -19.4463 2.00000 37 -19.3527 2.00000 38 -19.3387 2.00000 39 -19.1492 2.00000 40 -19.1122 2.00000 41 -19.0794 2.00000 42 -19.0701 2.00000 43 -19.0694 2.00000 44 -19.0634 2.00000 45 -19.0617 2.00000 46 -19.0361 2.00000 47 -19.0298 2.00000 48 -19.0038 2.00000 49 -18.9961 2.00000 50 -18.9939 2.00000 51 -18.9753 2.00000 52 -18.9390 2.00000 53 -18.9147 2.00000 54 -18.8878 2.00000 55 -18.8687 2.00000 56 -18.8609 2.00000 57 -18.8436 2.00000 58 -18.8414 2.00000 59 -18.8224 2.00000 60 -18.8006 2.00000 61 -18.7728 2.00000 62 -18.7476 2.00000 63 -13.3859 2.00000 64 -13.3844 2.00000 65 -12.9829 2.00000 66 -12.9789 2.00000 67 -12.9607 2.00000 68 -12.9582 2.00000 69 -12.8388 2.00000 70 -12.8363 2.00000 71 -11.4484 2.00000 72 -11.4471 2.00000 73 -11.4220 2.00000 74 -11.4214 2.00000 75 -11.3890 2.00000 76 -11.3890 2.00000 77 -11.1803 2.00000 78 -11.1799 2.00000 79 -11.1670 2.00000 80 -11.1669 2.00000 81 -11.1502 2.00000 82 -11.1476 2.00000 83 -11.1452 2.00000 84 -11.1328 2.00000 85 -11.1218 2.00000 86 -11.1170 2.00000 87 -11.0899 2.00000 88 -11.0870 2.00000 89 -11.0814 2.00000 90 -11.0781 2.00000 91 -11.0769 2.00000 92 -11.0677 2.00000 93 -11.0596 2.00000 94 -11.0572 2.00000 95 -9.4383 2.00000 96 -9.2412 2.00000 97 -9.1831 2.00000 98 -9.0526 2.00000 99 -9.0376 2.00000 100 -8.8628 2.00000 101 -8.8316 2.00000 102 -8.5890 2.00000 103 -8.4442 2.00000 104 -8.4303 2.00000 105 -8.3730 2.00000 106 -8.3384 2.00000 107 -7.8009 2.00000 108 -7.7880 2.00000 109 -7.7585 2.00000 110 -7.7073 2.00000 111 -7.5850 2.00000 112 -7.5664 2.00000 113 -7.5503 2.00000 114 -7.5368 2.00000 115 -7.5266 2.00000 116 -7.4817 2.00000 117 -7.4742 2.00000 118 -7.4691 2.00000 119 -7.4138 2.00000 120 -7.4118 2.00000 121 -7.4064 2.00000 122 -7.3703 2.00000 123 -7.3064 2.00000 124 -7.2462 2.00000 125 -6.9768 2.00000 126 -6.8947 2.00000 127 -6.8905 2.00000 128 -6.8712 2.00000 129 -6.7389 2.00000 130 -6.6868 2.00000 131 -6.5647 2.00000 132 -6.5595 2.00000 133 -6.5373 2.00000 134 -6.4759 2.00000 135 -6.4573 2.00000 136 -6.4018 2.00000 137 -6.3996 2.00000 138 -6.3588 2.00000 139 -6.2444 2.00000 140 -6.1889 2.00000 141 -6.1861 2.00000 142 -6.1379 2.00000 143 -6.1118 2.00000 144 -6.0948 2.00000 145 -5.9961 2.00000 146 -5.9231 2.00000 147 -5.7670 2.00000 148 -5.7547 2.00000 149 -5.5450 2.00000 150 -5.5346 2.00000 151 -5.3506 2.00000 152 -5.3394 2.00000 153 -5.2732 2.00000 154 -5.2311 2.00000 155 -4.9229 2.00000 156 -4.8770 2.00000 157 -4.7542 2.00000 158 -4.6936 2.00000 159 -4.6933 2.00000 160 -4.5181 2.00000 161 -4.4593 2.00000 162 -4.4274 2.00000 163 -4.3972 2.00000 164 -4.2732 2.00000 165 -4.2131 2.00000 166 -4.1663 2.00000 167 -4.0949 2.00000 168 -3.9994 2.00000 169 -3.9380 2.00000 170 -3.7462 2.00000 171 -3.6215 2.00000 172 -3.6045 2.00000 173 -3.5473 2.00000 174 -3.4700 2.00000 175 -3.4683 2.00000 176 -3.4262 2.00000 177 -3.4161 2.00000 178 -3.4001 2.00000 179 -3.3663 2.00000 180 -3.3290 2.00000 181 -3.2491 2.00000 182 -3.2345 2.00000 183 -3.2119 2.00000 184 -3.1921 2.00000 185 -3.1683 2.00000 186 -3.1159 2.00000 187 -3.1074 2.00000 188 -3.0834 2.00000 189 -3.0723 2.00000 190 -3.0532 2.00000 191 -2.9651 2.00000 192 -2.9528 2.00000 193 -2.9505 2.00000 194 -2.9007 2.00000 195 -2.8828 2.00000 196 -2.8777 2.00000 197 -2.8694 2.00000 198 -2.8559 2.00000 199 -2.7575 2.00000 200 -2.7516 2.00000 201 -2.6868 2.00000 202 -2.5949 2.00000 203 -2.5812 2.00000 204 -2.5804 2.00000 205 -2.5539 2.00000 206 -2.5439 2.00000 207 -2.5430 2.00000 208 -2.4383 2.00000 209 -2.4200 2.00000 210 -2.3772 2.00000 211 -2.3611 2.00000 212 -2.3298 2.00000 213 -2.2954 2.00000 214 -2.2712 2.00000 215 -2.2468 2.00000 216 -2.2413 2.00000 217 -2.2110 2.00000 218 -2.1682 2.00000 219 -2.0898 2.00000 220 -2.0805 2.00000 221 -2.0615 2.00000 222 -2.0159 2.00000 223 -1.9873 2.00000 224 -1.8363 2.00000 225 -1.8144 2.00000 226 -1.7837 2.00000 227 -1.7358 2.00000 228 -1.7078 2.00000 229 -1.6375 2.00000 230 -1.6026 2.00000 231 -1.5802 2.00000 232 -1.5713 2.00000 233 -1.5327 2.00000 234 -1.5208 2.00000 235 -1.4760 2.00000 236 -1.4427 2.00000 237 -1.4260 2.00000 238 -1.3662 2.00000 239 -1.3610 2.00000 240 -1.3373 2.00000 241 -1.3268 2.00000 242 -1.2967 2.00000 243 -1.2961 2.00000 244 -1.2184 2.00000 245 -1.1868 2.00000 246 -1.1186 2.00000 247 -1.0855 2.00000 248 -1.0786 2.00000 249 -1.0250 2.00000 250 -1.0183 2.00000 251 -1.0171 2.00000 252 -1.0118 2.00000 253 -0.9975 2.00000 254 -0.9944 2.00000 255 -0.9455 2.00000 256 -0.8959 2.00000 257 -0.8873 2.00000 258 -0.8871 2.00000 259 -0.8718 2.00000 260 -0.8626 2.00000 261 -0.8138 2.00000 262 -0.8084 2.00000 263 -0.8028 2.00000 264 -0.7957 2.00000 265 -0.7789 2.00000 266 -0.7479 2.00000 267 -0.7449 2.00000 268 -0.7439 2.00000 269 -0.7158 2.00000 270 -0.7012 2.00000 271 -0.6717 2.00000 272 -0.6691 2.00000 273 -0.6453 2.00000 274 -0.6361 2.00000 275 -0.5815 2.00000 276 -0.5796 2.00000 277 -0.5480 2.00000 278 -0.5159 2.00000 279 -0.4821 2.00000 280 -0.4594 2.00000 281 5.0349 0.00000 282 5.1755 0.00000 283 5.3262 0.00000 284 6.1223 0.00000 285 6.2603 0.00000 286 6.5045 0.00000 287 6.5991 0.00000 288 6.6141 0.00000 289 6.7982 0.00000 290 6.8433 0.00000 291 7.1327 0.00000 292 7.1542 0.00000 293 7.2278 0.00000 294 7.2671 0.00000 295 7.3537 0.00000 296 7.4562 0.00000 297 7.5395 0.00000 298 7.5517 0.00000 299 7.5533 0.00000 300 7.6188 0.00000 301 7.6291 0.00000 302 7.6987 0.00000 303 7.7672 0.00000 304 7.8296 0.00000 305 7.8375 0.00000 306 7.8496 0.00000 307 7.8631 0.00000 308 7.9248 0.00000 309 7.9327 0.00000 310 7.9870 0.00000 311 7.9892 0.00000 312 8.0523 0.00000 313 8.0971 0.00000 314 8.1139 0.00000 315 8.1387 0.00000 316 8.2115 0.00000 317 8.2793 0.00000 318 8.2803 0.00000 319 8.2961 0.00000 320 8.3241 0.00000 321 8.3392 0.00000 322 8.4046 0.00000 323 8.4333 0.00000 324 8.4593 0.00000 325 8.4667 0.00000 326 8.5050 0.00000 327 8.5511 0.00000 328 8.5669 0.00000 329 8.6164 0.00000 330 8.6252 0.00000 331 8.6481 0.00000 332 8.6954 0.00000 333 8.7721 0.00000 334 8.7769 0.00000 335 8.7865 0.00000 336 8.8233 0.00000 337 8.8320 0.00000 338 8.8322 0.00000 339 8.8475 0.00000 340 8.9462 0.00000 341 8.9765 0.00000 342 9.0141 0.00000 343 9.0293 0.00000 344 9.0541 0.00000 345 9.0681 0.00000 346 9.0780 0.00000 347 9.1367 0.00000 348 9.2282 0.00000 349 9.2581 0.00000 350 9.2820 0.00000 351 9.3023 0.00000 352 9.3145 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9159 2.00000 2 -27.9159 2.00000 3 -27.6310 2.00000 4 -27.6309 2.00000 5 -27.5760 2.00000 6 -27.5758 2.00000 7 -27.5687 2.00000 8 -27.5687 2.00000 9 -23.3384 2.00000 10 -23.3280 2.00000 11 -23.2697 2.00000 12 -23.2667 2.00000 13 -23.1261 2.00000 14 -23.1192 2.00000 15 -23.0657 2.00000 16 -23.0597 2.00000 17 -20.5884 2.00000 18 -20.5873 2.00000 19 -20.3453 2.00000 20 -20.3411 2.00000 21 -19.8055 2.00000 22 -19.7982 2.00000 23 -19.7251 2.00000 24 -19.7220 2.00000 25 -19.7196 2.00000 26 -19.6871 2.00000 27 -19.6717 2.00000 28 -19.6589 2.00000 29 -19.6322 2.00000 30 -19.6301 2.00000 31 -19.6246 2.00000 32 -19.5722 2.00000 33 -19.5667 2.00000 34 -19.5546 2.00000 35 -19.4941 2.00000 36 -19.4083 2.00000 37 -19.3759 2.00000 38 -19.3097 2.00000 39 -19.1465 2.00000 40 -19.1017 2.00000 41 -19.0814 2.00000 42 -19.0775 2.00000 43 -19.0727 2.00000 44 -19.0692 2.00000 45 -19.0560 2.00000 46 -19.0431 2.00000 47 -19.0186 2.00000 48 -19.0177 2.00000 49 -19.0104 2.00000 50 -18.9894 2.00000 51 -18.9657 2.00000 52 -18.9390 2.00000 53 -18.9131 2.00000 54 -18.8896 2.00000 55 -18.8730 2.00000 56 -18.8613 2.00000 57 -18.8428 2.00000 58 -18.8427 2.00000 59 -18.8256 2.00000 60 -18.7979 2.00000 61 -18.7707 2.00000 62 -18.7481 2.00000 63 -13.3892 2.00000 64 -13.3892 2.00000 65 -12.9841 2.00000 66 -12.9804 2.00000 67 -12.9510 2.00000 68 -12.9508 2.00000 69 -12.8384 2.00000 70 -12.8365 2.00000 71 -11.4495 2.00000 72 -11.4484 2.00000 73 -11.4229 2.00000 74 -11.4212 2.00000 75 -11.3932 2.00000 76 -11.3926 2.00000 77 -11.1820 2.00000 78 -11.1806 2.00000 79 -11.1648 2.00000 80 -11.1641 2.00000 81 -11.1480 2.00000 82 -11.1476 2.00000 83 -11.1462 2.00000 84 -11.1323 2.00000 85 -11.1208 2.00000 86 -11.1172 2.00000 87 -11.0895 2.00000 88 -11.0872 2.00000 89 -11.0815 2.00000 90 -11.0779 2.00000 91 -11.0762 2.00000 92 -11.0694 2.00000 93 -11.0597 2.00000 94 -11.0571 2.00000 95 -9.3462 2.00000 96 -9.1883 2.00000 97 -9.1425 2.00000 98 -9.1080 2.00000 99 -8.9551 2.00000 100 -8.9227 2.00000 101 -8.9071 2.00000 102 -8.7730 2.00000 103 -8.4358 2.00000 104 -8.4302 2.00000 105 -8.3672 2.00000 106 -8.3590 2.00000 107 -7.7917 2.00000 108 -7.7903 2.00000 109 -7.7481 2.00000 110 -7.7087 2.00000 111 -7.6263 2.00000 112 -7.5778 2.00000 113 -7.5552 2.00000 114 -7.5279 2.00000 115 -7.5260 2.00000 116 -7.4788 2.00000 117 -7.4503 2.00000 118 -7.4389 2.00000 119 -7.4383 2.00000 120 -7.3844 2.00000 121 -7.3556 2.00000 122 -7.3313 2.00000 123 -7.3213 2.00000 124 -7.2537 2.00000 125 -7.0088 2.00000 126 -6.9504 2.00000 127 -6.8421 2.00000 128 -6.7847 2.00000 129 -6.6911 2.00000 130 -6.6775 2.00000 131 -6.5847 2.00000 132 -6.5729 2.00000 133 -6.5330 2.00000 134 -6.4682 2.00000 135 -6.4373 2.00000 136 -6.3867 2.00000 137 -6.3311 2.00000 138 -6.2950 2.00000 139 -6.2880 2.00000 140 -6.2810 2.00000 141 -6.2678 2.00000 142 -6.1546 2.00000 143 -6.1262 2.00000 144 -6.1145 2.00000 145 -5.9562 2.00000 146 -5.9503 2.00000 147 -5.7882 2.00000 148 -5.7175 2.00000 149 -5.5666 2.00000 150 -5.5448 2.00000 151 -5.3635 2.00000 152 -5.2648 2.00000 153 -5.2448 2.00000 154 -5.2389 2.00000 155 -4.9665 2.00000 156 -4.8872 2.00000 157 -4.7934 2.00000 158 -4.6888 2.00000 159 -4.6174 2.00000 160 -4.5614 2.00000 161 -4.4554 2.00000 162 -4.3969 2.00000 163 -4.3962 2.00000 164 -4.2763 2.00000 165 -4.2298 2.00000 166 -4.1427 2.00000 167 -4.1034 2.00000 168 -3.9824 2.00000 169 -3.9009 2.00000 170 -3.8333 2.00000 171 -3.6333 2.00000 172 -3.5591 2.00000 173 -3.5409 2.00000 174 -3.5172 2.00000 175 -3.4798 2.00000 176 -3.4107 2.00000 177 -3.3963 2.00000 178 -3.3731 2.00000 179 -3.3710 2.00000 180 -3.3301 2.00000 181 -3.1956 2.00000 182 -3.1924 2.00000 183 -3.1664 2.00000 184 -3.1595 2.00000 185 -3.1411 2.00000 186 -3.1173 2.00000 187 -3.0761 2.00000 188 -3.0707 2.00000 189 -3.0698 2.00000 190 -3.0637 2.00000 191 -3.0395 2.00000 192 -2.9898 2.00000 193 -2.9727 2.00000 194 -2.9536 2.00000 195 -2.8852 2.00000 196 -2.8466 2.00000 197 -2.8239 2.00000 198 -2.8104 2.00000 199 -2.8042 2.00000 200 -2.7408 2.00000 201 -2.6935 2.00000 202 -2.6637 2.00000 203 -2.6162 2.00000 204 -2.6158 2.00000 205 -2.5905 2.00000 206 -2.5474 2.00000 207 -2.5137 2.00000 208 -2.5121 2.00000 209 -2.4449 2.00000 210 -2.4219 2.00000 211 -2.3948 2.00000 212 -2.3639 2.00000 213 -2.2542 2.00000 214 -2.2214 2.00000 215 -2.2189 2.00000 216 -2.2090 2.00000 217 -2.1837 2.00000 218 -2.1238 2.00000 219 -2.0873 2.00000 220 -2.0245 2.00000 221 -2.0096 2.00000 222 -2.0085 2.00000 223 -1.8269 2.00000 224 -1.7955 2.00000 225 -1.7927 2.00000 226 -1.7777 2.00000 227 -1.7737 2.00000 228 -1.7427 2.00000 229 -1.6421 2.00000 230 -1.6409 2.00000 231 -1.6061 2.00000 232 -1.5565 2.00000 233 -1.5560 2.00000 234 -1.5467 2.00000 235 -1.5190 2.00000 236 -1.4880 2.00000 237 -1.4792 2.00000 238 -1.4617 2.00000 239 -1.3640 2.00000 240 -1.3259 2.00000 241 -1.3016 2.00000 242 -1.2981 2.00000 243 -1.2118 2.00000 244 -1.1915 2.00000 245 -1.1456 2.00000 246 -1.1114 2.00000 247 -1.1064 2.00000 248 -1.0858 2.00000 249 -1.0760 2.00000 250 -1.0316 2.00000 251 -1.0203 2.00000 252 -1.0085 2.00000 253 -0.9839 2.00000 254 -0.9457 2.00000 255 -0.9452 2.00000 256 -0.9282 2.00000 257 -0.9034 2.00000 258 -0.8941 2.00000 259 -0.8799 2.00000 260 -0.8719 2.00000 261 -0.8693 2.00000 262 -0.7914 2.00000 263 -0.7906 2.00000 264 -0.7888 2.00000 265 -0.7800 2.00000 266 -0.7737 2.00000 267 -0.7506 2.00000 268 -0.7460 2.00000 269 -0.7198 2.00000 270 -0.7153 2.00000 271 -0.7022 2.00000 272 -0.6786 2.00000 273 -0.6763 2.00000 274 -0.6113 2.00000 275 -0.5595 2.00000 276 -0.5544 2.00000 277 -0.5541 2.00000 278 -0.5315 2.00000 279 -0.4853 2.00000 280 -0.4561 2.00000 281 5.1179 0.00000 282 5.1832 0.00000 283 5.9180 0.00000 284 6.0494 0.00000 285 6.1731 0.00000 286 6.2123 0.00000 287 6.6038 0.00000 288 6.7291 0.00000 289 6.7559 0.00000 290 6.9645 0.00000 291 6.9953 0.00000 292 7.0577 0.00000 293 7.0989 0.00000 294 7.1151 0.00000 295 7.3396 0.00000 296 7.3655 0.00000 297 7.3902 0.00000 298 7.5238 0.00000 299 7.5343 0.00000 300 7.5721 0.00000 301 7.5963 0.00000 302 7.6448 0.00000 303 7.7167 0.00000 304 7.7744 0.00000 305 7.7803 0.00000 306 7.8140 0.00000 307 7.8954 0.00000 308 7.9289 0.00000 309 8.0078 0.00000 310 8.0187 0.00000 311 8.0672 0.00000 312 8.0746 0.00000 313 8.0938 0.00000 314 8.1081 0.00000 315 8.1208 0.00000 316 8.1758 0.00000 317 8.1932 0.00000 318 8.2490 0.00000 319 8.2796 0.00000 320 8.4074 0.00000 321 8.4142 0.00000 322 8.4171 0.00000 323 8.4502 0.00000 324 8.5080 0.00000 325 8.5313 0.00000 326 8.5704 0.00000 327 8.5924 0.00000 328 8.6018 0.00000 329 8.6063 0.00000 330 8.6741 0.00000 331 8.7329 0.00000 332 8.7556 0.00000 333 8.7588 0.00000 334 8.7626 0.00000 335 8.8576 0.00000 336 8.8851 0.00000 337 8.9025 0.00000 338 8.9167 0.00000 339 8.9210 0.00000 340 8.9578 0.00000 341 9.0159 0.00000 342 9.0189 0.00000 343 9.0244 0.00000 344 9.1333 0.00000 345 9.1502 0.00000 346 9.1573 0.00000 347 9.1665 0.00000 348 9.2244 0.00000 349 9.2381 0.00000 350 9.2628 0.00000 351 9.3180 0.00000 352 9.3238 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9159 2.00000 2 -27.9159 2.00000 3 -27.6310 2.00000 4 -27.6309 2.00000 5 -27.5759 2.00000 6 -27.5759 2.00000 7 -27.5687 2.00000 8 -27.5687 2.00000 9 -23.3375 2.00000 10 -23.3291 2.00000 11 -23.2708 2.00000 12 -23.2657 2.00000 13 -23.1268 2.00000 14 -23.1186 2.00000 15 -23.0651 2.00000 16 -23.0604 2.00000 17 -20.5886 2.00000 18 -20.5875 2.00000 19 -20.3454 2.00000 20 -20.3413 2.00000 21 -19.8038 2.00000 22 -19.8018 2.00000 23 -19.7233 2.00000 24 -19.7224 2.00000 25 -19.7092 2.00000 26 -19.6924 2.00000 27 -19.6747 2.00000 28 -19.6648 2.00000 29 -19.6450 2.00000 30 -19.6233 2.00000 31 -19.6069 2.00000 32 -19.5835 2.00000 33 -19.5694 2.00000 34 -19.5532 2.00000 35 -19.4892 2.00000 36 -19.4087 2.00000 37 -19.3773 2.00000 38 -19.3091 2.00000 39 -19.1469 2.00000 40 -19.1071 2.00000 41 -19.0810 2.00000 42 -19.0760 2.00000 43 -19.0704 2.00000 44 -19.0703 2.00000 45 -19.0569 2.00000 46 -19.0398 2.00000 47 -19.0227 2.00000 48 -19.0142 2.00000 49 -19.0000 2.00000 50 -18.9981 2.00000 51 -18.9689 2.00000 52 -18.9386 2.00000 53 -18.9135 2.00000 54 -18.8881 2.00000 55 -18.8739 2.00000 56 -18.8609 2.00000 57 -18.8435 2.00000 58 -18.8424 2.00000 59 -18.8238 2.00000 60 -18.7996 2.00000 61 -18.7714 2.00000 62 -18.7478 2.00000 63 -13.3896 2.00000 64 -13.3889 2.00000 65 -12.9825 2.00000 66 -12.9822 2.00000 67 -12.9513 2.00000 68 -12.9504 2.00000 69 -12.8376 2.00000 70 -12.8372 2.00000 71 -11.4494 2.00000 72 -11.4488 2.00000 73 -11.4226 2.00000 74 -11.4215 2.00000 75 -11.3931 2.00000 76 -11.3927 2.00000 77 -11.1816 2.00000 78 -11.1812 2.00000 79 -11.1647 2.00000 80 -11.1647 2.00000 81 -11.1479 2.00000 82 -11.1471 2.00000 83 -11.1411 2.00000 84 -11.1403 2.00000 85 -11.1178 2.00000 86 -11.1177 2.00000 87 -11.0893 2.00000 88 -11.0889 2.00000 89 -11.0791 2.00000 90 -11.0787 2.00000 91 -11.0736 2.00000 92 -11.0734 2.00000 93 -11.0581 2.00000 94 -11.0578 2.00000 95 -9.3498 2.00000 96 -9.1680 2.00000 97 -9.1399 2.00000 98 -9.1153 2.00000 99 -8.9499 2.00000 100 -8.9279 2.00000 101 -8.9271 2.00000 102 -8.7646 2.00000 103 -8.4370 2.00000 104 -8.4315 2.00000 105 -8.3658 2.00000 106 -8.3568 2.00000 107 -7.7917 2.00000 108 -7.7900 2.00000 109 -7.7305 2.00000 110 -7.7294 2.00000 111 -7.6131 2.00000 112 -7.5975 2.00000 113 -7.5541 2.00000 114 -7.5177 2.00000 115 -7.5074 2.00000 116 -7.4694 2.00000 117 -7.4612 2.00000 118 -7.4354 2.00000 119 -7.4285 2.00000 120 -7.4127 2.00000 121 -7.3681 2.00000 122 -7.3345 2.00000 123 -7.3253 2.00000 124 -7.2439 2.00000 125 -7.0107 2.00000 126 -6.9704 2.00000 127 -6.8357 2.00000 128 -6.7821 2.00000 129 -6.6851 2.00000 130 -6.6347 2.00000 131 -6.6038 2.00000 132 -6.5871 2.00000 133 -6.5054 2.00000 134 -6.4952 2.00000 135 -6.4440 2.00000 136 -6.4019 2.00000 137 -6.3207 2.00000 138 -6.3122 2.00000 139 -6.2985 2.00000 140 -6.2611 2.00000 141 -6.2267 2.00000 142 -6.1571 2.00000 143 -6.1501 2.00000 144 -6.1148 2.00000 145 -5.9709 2.00000 146 -5.9367 2.00000 147 -5.7667 2.00000 148 -5.7362 2.00000 149 -5.5656 2.00000 150 -5.5269 2.00000 151 -5.3622 2.00000 152 -5.2698 2.00000 153 -5.2641 2.00000 154 -5.2372 2.00000 155 -4.9298 2.00000 156 -4.9273 2.00000 157 -4.7609 2.00000 158 -4.7181 2.00000 159 -4.6345 2.00000 160 -4.4957 2.00000 161 -4.4602 2.00000 162 -4.4523 2.00000 163 -4.3859 2.00000 164 -4.2832 2.00000 165 -4.2279 2.00000 166 -4.1461 2.00000 167 -4.0986 2.00000 168 -3.9873 2.00000 169 -3.8964 2.00000 170 -3.8392 2.00000 171 -3.6343 2.00000 172 -3.5822 2.00000 173 -3.5571 2.00000 174 -3.4679 2.00000 175 -3.4514 2.00000 176 -3.4388 2.00000 177 -3.3919 2.00000 178 -3.3878 2.00000 179 -3.3663 2.00000 180 -3.3274 2.00000 181 -3.1912 2.00000 182 -3.1891 2.00000 183 -3.1647 2.00000 184 -3.1430 2.00000 185 -3.1234 2.00000 186 -3.1020 2.00000 187 -3.1012 2.00000 188 -3.0758 2.00000 189 -3.0679 2.00000 190 -3.0609 2.00000 191 -3.0550 2.00000 192 -3.0154 2.00000 193 -3.0065 2.00000 194 -2.9033 2.00000 195 -2.8580 2.00000 196 -2.8530 2.00000 197 -2.8272 2.00000 198 -2.8097 2.00000 199 -2.7702 2.00000 200 -2.7437 2.00000 201 -2.6819 2.00000 202 -2.6774 2.00000 203 -2.6575 2.00000 204 -2.6329 2.00000 205 -2.5906 2.00000 206 -2.5722 2.00000 207 -2.5268 2.00000 208 -2.5258 2.00000 209 -2.4039 2.00000 210 -2.3846 2.00000 211 -2.3810 2.00000 212 -2.3123 2.00000 213 -2.2898 2.00000 214 -2.2436 2.00000 215 -2.2375 2.00000 216 -2.2123 2.00000 217 -2.1562 2.00000 218 -2.1486 2.00000 219 -2.0910 2.00000 220 -2.0421 2.00000 221 -2.0066 2.00000 222 -1.9903 2.00000 223 -1.8339 2.00000 224 -1.8019 2.00000 225 -1.7939 2.00000 226 -1.7870 2.00000 227 -1.7702 2.00000 228 -1.7432 2.00000 229 -1.6552 2.00000 230 -1.6141 2.00000 231 -1.6134 2.00000 232 -1.5575 2.00000 233 -1.5545 2.00000 234 -1.5462 2.00000 235 -1.4909 2.00000 236 -1.4857 2.00000 237 -1.4829 2.00000 238 -1.4828 2.00000 239 -1.3454 2.00000 240 -1.3420 2.00000 241 -1.3143 2.00000 242 -1.2965 2.00000 243 -1.2083 2.00000 244 -1.2077 2.00000 245 -1.1697 2.00000 246 -1.1094 2.00000 247 -1.0775 2.00000 248 -1.0720 2.00000 249 -1.0440 2.00000 250 -1.0406 2.00000 251 -1.0326 2.00000 252 -1.0123 2.00000 253 -0.9986 2.00000 254 -0.9785 2.00000 255 -0.9194 2.00000 256 -0.9114 2.00000 257 -0.9061 2.00000 258 -0.8937 2.00000 259 -0.8739 2.00000 260 -0.8611 2.00000 261 -0.8571 2.00000 262 -0.8120 2.00000 263 -0.8041 2.00000 264 -0.7748 2.00000 265 -0.7726 2.00000 266 -0.7714 2.00000 267 -0.7587 2.00000 268 -0.7415 2.00000 269 -0.7111 2.00000 270 -0.7057 2.00000 271 -0.6990 2.00000 272 -0.6987 2.00000 273 -0.6614 2.00000 274 -0.6496 2.00000 275 -0.5876 2.00000 276 -0.5601 2.00000 277 -0.5397 2.00000 278 -0.4991 2.00000 279 -0.4798 2.00000 280 -0.4757 2.00000 281 5.2483 0.00000 282 5.3073 0.00000 283 5.6830 0.00000 284 5.7759 0.00000 285 6.3295 0.00000 286 6.3797 0.00000 287 6.4384 0.00000 288 6.5257 0.00000 289 6.8341 0.00000 290 6.8811 0.00000 291 6.9835 0.00000 292 7.1232 0.00000 293 7.1930 0.00000 294 7.3156 0.00000 295 7.3485 0.00000 296 7.3944 0.00000 297 7.3997 0.00000 298 7.4691 0.00000 299 7.5086 0.00000 300 7.6136 0.00000 301 7.6197 0.00000 302 7.6266 0.00000 303 7.7156 0.00000 304 7.8080 0.00000 305 7.8282 0.00000 306 7.8526 0.00000 307 7.9272 0.00000 308 7.9738 0.00000 309 7.9792 0.00000 310 7.9987 0.00000 311 8.0564 0.00000 312 8.0716 0.00000 313 8.1051 0.00000 314 8.1405 0.00000 315 8.1606 0.00000 316 8.1882 0.00000 317 8.1963 0.00000 318 8.2368 0.00000 319 8.2572 0.00000 320 8.2987 0.00000 321 8.3240 0.00000 322 8.3539 0.00000 323 8.3974 0.00000 324 8.5043 0.00000 325 8.5135 0.00000 326 8.5210 0.00000 327 8.5639 0.00000 328 8.6012 0.00000 329 8.6866 0.00000 330 8.6932 0.00000 331 8.7247 0.00000 332 8.7470 0.00000 333 8.7622 0.00000 334 8.8204 0.00000 335 8.8384 0.00000 336 8.8562 0.00000 337 8.8722 0.00000 338 8.8973 0.00000 339 8.9300 0.00000 340 8.9639 0.00000 341 9.0115 0.00000 342 9.0543 0.00000 343 9.0757 0.00000 344 9.0979 0.00000 345 9.1295 0.00000 346 9.1413 0.00000 347 9.2188 0.00000 348 9.2306 0.00000 349 9.2383 0.00000 350 9.3106 0.00000 351 9.3366 0.00000 352 9.3415 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9159 2.00000 2 -27.9159 2.00000 3 -27.6310 2.00000 4 -27.6309 2.00000 5 -27.5760 2.00000 6 -27.5758 2.00000 7 -27.5687 2.00000 8 -27.5687 2.00000 9 -23.3365 2.00000 10 -23.3301 2.00000 11 -23.2719 2.00000 12 -23.2647 2.00000 13 -23.1275 2.00000 14 -23.1179 2.00000 15 -23.0644 2.00000 16 -23.0611 2.00000 17 -20.5885 2.00000 18 -20.5875 2.00000 19 -20.3453 2.00000 20 -20.3413 2.00000 21 -19.8058 2.00000 22 -19.8009 2.00000 23 -19.7222 2.00000 24 -19.7216 2.00000 25 -19.6986 2.00000 26 -19.6886 2.00000 27 -19.6858 2.00000 28 -19.6643 2.00000 29 -19.6623 2.00000 30 -19.6125 2.00000 31 -19.5999 2.00000 32 -19.5890 2.00000 33 -19.5722 2.00000 34 -19.5460 2.00000 35 -19.4938 2.00000 36 -19.4100 2.00000 37 -19.3769 2.00000 38 -19.3074 2.00000 39 -19.1474 2.00000 40 -19.1114 2.00000 41 -19.0807 2.00000 42 -19.0746 2.00000 43 -19.0704 2.00000 44 -19.0686 2.00000 45 -19.0581 2.00000 46 -19.0361 2.00000 47 -19.0276 2.00000 48 -19.0064 2.00000 49 -19.0009 2.00000 50 -18.9946 2.00000 51 -18.9758 2.00000 52 -18.9393 2.00000 53 -18.9139 2.00000 54 -18.8873 2.00000 55 -18.8747 2.00000 56 -18.8613 2.00000 57 -18.8437 2.00000 58 -18.8418 2.00000 59 -18.8212 2.00000 60 -18.8011 2.00000 61 -18.7720 2.00000 62 -18.7474 2.00000 63 -13.3900 2.00000 64 -13.3885 2.00000 65 -12.9835 2.00000 66 -12.9812 2.00000 67 -12.9523 2.00000 68 -12.9492 2.00000 69 -12.8387 2.00000 70 -12.8360 2.00000 71 -11.4493 2.00000 72 -11.4491 2.00000 73 -11.4240 2.00000 74 -11.4200 2.00000 75 -11.3930 2.00000 76 -11.3928 2.00000 77 -11.1811 2.00000 78 -11.1811 2.00000 79 -11.1647 2.00000 80 -11.1640 2.00000 81 -11.1494 2.00000 82 -11.1474 2.00000 83 -11.1457 2.00000 84 -11.1335 2.00000 85 -11.1219 2.00000 86 -11.1168 2.00000 87 -11.0897 2.00000 88 -11.0868 2.00000 89 -11.0830 2.00000 90 -11.0769 2.00000 91 -11.0769 2.00000 92 -11.0687 2.00000 93 -11.0596 2.00000 94 -11.0567 2.00000 95 -9.3523 2.00000 96 -9.1575 2.00000 97 -9.1311 2.00000 98 -9.1028 2.00000 99 -8.9993 2.00000 100 -8.9396 2.00000 101 -8.9006 2.00000 102 -8.7571 2.00000 103 -8.4388 2.00000 104 -8.4350 2.00000 105 -8.3635 2.00000 106 -8.3550 2.00000 107 -7.7966 2.00000 108 -7.7849 2.00000 109 -7.7386 2.00000 110 -7.7040 2.00000 111 -7.6154 2.00000 112 -7.5851 2.00000 113 -7.5474 2.00000 114 -7.5256 2.00000 115 -7.5227 2.00000 116 -7.4743 2.00000 117 -7.4666 2.00000 118 -7.4237 2.00000 119 -7.4217 2.00000 120 -7.4131 2.00000 121 -7.3929 2.00000 122 -7.3787 2.00000 123 -7.3121 2.00000 124 -7.2255 2.00000 125 -6.9778 2.00000 126 -6.9762 2.00000 127 -6.8156 2.00000 128 -6.7590 2.00000 129 -6.7101 2.00000 130 -6.6978 2.00000 131 -6.5879 2.00000 132 -6.5566 2.00000 133 -6.5357 2.00000 134 -6.4818 2.00000 135 -6.4689 2.00000 136 -6.3900 2.00000 137 -6.3061 2.00000 138 -6.3017 2.00000 139 -6.3009 2.00000 140 -6.2551 2.00000 141 -6.2182 2.00000 142 -6.1961 2.00000 143 -6.1271 2.00000 144 -6.1144 2.00000 145 -5.9921 2.00000 146 -5.9111 2.00000 147 -5.7578 2.00000 148 -5.7522 2.00000 149 -5.5635 2.00000 150 -5.5119 2.00000 151 -5.3624 2.00000 152 -5.3030 2.00000 153 -5.2659 2.00000 154 -5.2100 2.00000 155 -4.9547 2.00000 156 -4.9093 2.00000 157 -4.7703 2.00000 158 -4.6826 2.00000 159 -4.6742 2.00000 160 -4.4559 2.00000 161 -4.4500 2.00000 162 -4.4361 2.00000 163 -4.4334 2.00000 164 -4.3044 2.00000 165 -4.2290 2.00000 166 -4.1491 2.00000 167 -4.1158 2.00000 168 -3.9745 2.00000 169 -3.8801 2.00000 170 -3.8299 2.00000 171 -3.6426 2.00000 172 -3.6318 2.00000 173 -3.5075 2.00000 174 -3.4643 2.00000 175 -3.4563 2.00000 176 -3.4277 2.00000 177 -3.4091 2.00000 178 -3.3942 2.00000 179 -3.3673 2.00000 180 -3.3351 2.00000 181 -3.1655 2.00000 182 -3.1653 2.00000 183 -3.1605 2.00000 184 -3.1531 2.00000 185 -3.1269 2.00000 186 -3.1215 2.00000 187 -3.0696 2.00000 188 -3.0636 2.00000 189 -3.0614 2.00000 190 -3.0490 2.00000 191 -3.0350 2.00000 192 -3.0105 2.00000 193 -3.0035 2.00000 194 -2.9629 2.00000 195 -2.9114 2.00000 196 -2.8528 2.00000 197 -2.8301 2.00000 198 -2.7741 2.00000 199 -2.7558 2.00000 200 -2.7437 2.00000 201 -2.6611 2.00000 202 -2.6589 2.00000 203 -2.6465 2.00000 204 -2.6355 2.00000 205 -2.6351 2.00000 206 -2.5325 2.00000 207 -2.5294 2.00000 208 -2.5284 2.00000 209 -2.4370 2.00000 210 -2.4081 2.00000 211 -2.3895 2.00000 212 -2.3216 2.00000 213 -2.2704 2.00000 214 -2.2680 2.00000 215 -2.2267 2.00000 216 -2.1926 2.00000 217 -2.1571 2.00000 218 -2.1474 2.00000 219 -2.0858 2.00000 220 -2.0289 2.00000 221 -2.0143 2.00000 222 -2.0069 2.00000 223 -1.8300 2.00000 224 -1.8156 2.00000 225 -1.8019 2.00000 226 -1.7855 2.00000 227 -1.7684 2.00000 228 -1.7339 2.00000 229 -1.6525 2.00000 230 -1.6231 2.00000 231 -1.5981 2.00000 232 -1.5665 2.00000 233 -1.5461 2.00000 234 -1.5461 2.00000 235 -1.5013 2.00000 236 -1.4894 2.00000 237 -1.4753 2.00000 238 -1.4674 2.00000 239 -1.3611 2.00000 240 -1.3400 2.00000 241 -1.3215 2.00000 242 -1.2967 2.00000 243 -1.2435 2.00000 244 -1.2196 2.00000 245 -1.1340 2.00000 246 -1.1135 2.00000 247 -1.0684 2.00000 248 -1.0565 2.00000 249 -1.0508 2.00000 250 -1.0256 2.00000 251 -1.0236 2.00000 252 -1.0219 2.00000 253 -1.0074 2.00000 254 -0.9620 2.00000 255 -0.9202 2.00000 256 -0.9176 2.00000 257 -0.8933 2.00000 258 -0.8870 2.00000 259 -0.8802 2.00000 260 -0.8736 2.00000 261 -0.8458 2.00000 262 -0.8204 2.00000 263 -0.7939 2.00000 264 -0.7844 2.00000 265 -0.7692 2.00000 266 -0.7684 2.00000 267 -0.7668 2.00000 268 -0.7657 2.00000 269 -0.7136 2.00000 270 -0.7092 2.00000 271 -0.6905 2.00000 272 -0.6761 2.00000 273 -0.6653 2.00000 274 -0.6435 2.00000 275 -0.6024 2.00000 276 -0.5741 2.00000 277 -0.5341 2.00000 278 -0.5158 2.00000 279 -0.4756 2.00000 280 -0.4553 2.00000 281 5.3238 0.00000 282 5.3443 0.00000 283 5.7906 0.00000 284 5.8779 0.00000 285 5.9059 0.00000 286 6.1309 0.00000 287 6.5458 0.00000 288 6.6508 0.00000 289 6.7052 0.00000 290 6.8554 0.00000 291 7.0933 0.00000 292 7.1683 0.00000 293 7.2569 0.00000 294 7.3005 0.00000 295 7.3454 0.00000 296 7.3700 0.00000 297 7.4644 0.00000 298 7.4699 0.00000 299 7.5411 0.00000 300 7.5541 0.00000 301 7.6689 0.00000 302 7.7513 0.00000 303 7.7865 0.00000 304 7.8053 0.00000 305 7.8349 0.00000 306 7.9133 0.00000 307 7.9523 0.00000 308 7.9576 0.00000 309 7.9742 0.00000 310 8.0127 0.00000 311 8.0292 0.00000 312 8.0975 0.00000 313 8.1149 0.00000 314 8.1291 0.00000 315 8.1321 0.00000 316 8.1827 0.00000 317 8.2258 0.00000 318 8.2360 0.00000 319 8.2463 0.00000 320 8.2949 0.00000 321 8.2955 0.00000 322 8.3422 0.00000 323 8.3525 0.00000 324 8.3575 0.00000 325 8.4474 0.00000 326 8.5922 0.00000 327 8.6190 0.00000 328 8.6289 0.00000 329 8.6612 0.00000 330 8.6853 0.00000 331 8.7361 0.00000 332 8.7382 0.00000 333 8.7736 0.00000 334 8.7752 0.00000 335 8.7964 0.00000 336 8.8094 0.00000 337 8.8574 0.00000 338 8.8648 0.00000 339 8.8795 0.00000 340 9.0118 0.00000 341 9.0293 0.00000 342 9.0592 0.00000 343 9.1116 0.00000 344 9.1234 0.00000 345 9.1697 0.00000 346 9.2056 0.00000 347 9.2103 0.00000 348 9.2279 0.00000 349 9.2559 0.00000 350 9.2745 0.00000 351 9.3370 0.00000 352 9.3474 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.728 0.169 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.169 -2.172 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.707 0.000 -0.000 -16.462 0.000 -0.000 -0.000 -0.001 0.000 -16.710 0.002 0.000 -16.465 0.002 -0.002 -0.003 -0.000 0.002 -16.708 -0.000 0.002 -16.463 0.000 0.000 -16.462 0.000 -0.000 -16.213 0.000 -0.000 -0.000 -0.001 0.000 -16.465 0.002 0.000 -16.216 0.002 -0.002 -0.003 -0.000 0.002 -16.463 -0.000 0.002 -16.214 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.002 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.000 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.009 -0.049 0.000 0.009 0.049 0.000 0.000 0.001 -0.001 0.000 -0.006 0.230 0.000 0.060 0.094 0.000 -0.053 -0.066 0.000 0.000 0.001 0.001 0.000 0.000 0.000 3.397 0.000 0.000 -1.374 0.000 0.000 0.046 0.010 0.000 0.000 0.000 -0.009 0.060 0.000 3.323 0.056 0.000 -1.332 -0.037 0.000 0.000 0.030 -0.011 -0.012 -0.049 0.094 0.000 0.056 3.378 0.000 -0.037 -1.365 0.000 0.000 -0.034 -0.021 0.009 0.000 0.000 -1.374 0.000 0.000 1.361 0.000 0.000 -0.036 -0.009 0.000 0.000 0.000 0.009 -0.053 0.000 -1.332 -0.037 0.000 1.350 0.019 0.000 0.000 -0.025 0.014 0.011 0.049 -0.066 0.000 -0.037 -1.365 0.000 0.019 1.364 0.000 0.000 0.027 0.019 -0.004 0.000 0.000 0.046 0.000 0.000 -0.036 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.030 -0.034 0.000 -0.025 0.027 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.011 -0.021 0.000 0.014 0.019 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.012 0.009 0.000 0.011 -0.004 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2988825 Edisp (eV): -12.35888 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.41710 1157.41710 1157.41710 Ewald -5153.62480 -7925.86793 -7979.69885 0.00000 -0.00000 297.79626 Hartree 5824.04721 3999.87797 4187.20741 -0.00003 -0.00000 249.92856 E(xc) -2508.66279 -2514.31146 -2514.62724 0.00015 0.00001 0.59441 Local -8869.87580 -4503.89782 -4650.01919 0.00177 0.00003 -556.90136 n-local -687.15191 -693.94188 -698.48265 -0.01190 -0.00086 -0.30027 augment 152.58387 166.67487 166.33024 0.00064 0.00010 1.35791 Kinetic 10100.59943 10329.21711 10349.86625 0.06172 0.00593 6.99277 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.92682 -13.05414 -14.02675 -0.00000 0.00000 0.07582 ------------------------------------------------------------------------------------- Total 2.40550 2.11382 3.96632 0.00000 0.00000 -0.45589 in kB 2.58333 2.27009 4.25954 0.00000 0.00000 -0.48959 external pressure = 3.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1491.88 direct lattice vectors reciprocal lattice vectors 19.383308990 0.000000000 0.045861289 0.051580675 -0.060705727 0.004270155 9.691654495 8.236455218 0.022930644 0.000000000 0.121411454 0.000000000 -0.773461168 0.000000000 9.342904988 -0.000253193 0.000000000 0.107012130 length of vectors 19.383363244 12.718800542 9.374866175 0.079774592 0.121411454 0.107012430 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.143E+03 0.140E-05 0.519E+02 0.142E+03 0.245E-11 -.522E+02 0.120E+01 0.000E+00 0.275E+00 0.838E-02 -.112E-06 0.704E-03 0.143E+03 -.140E-05 -.519E+02 -.142E+03 -.200E-11 0.522E+02 -.120E+01 0.000E+00 -.275E+00 -.838E-02 0.112E-06 -.704E-03 -.143E+03 -.533E-05 0.641E+02 0.142E+03 0.190E-10 -.642E+02 0.109E+01 0.106E-21 -.137E-01 -.149E-01 -.752E-07 -.458E-02 0.143E+03 0.533E-05 -.641E+02 -.142E+03 -.175E-10 0.642E+02 -.109E+01 -.106E-21 0.137E-01 0.149E-01 0.752E-07 0.458E-02 -.335E+02 -.819E+02 -.663E+02 0.329E+02 0.812E+02 0.666E+02 0.513E+00 0.708E+00 -.216E+00 0.516E-03 -.809E-02 0.117E-02 0.335E+02 -.819E+02 0.663E+02 -.329E+02 0.812E+02 -.666E+02 -.513E+00 0.708E+00 0.216E+00 -.516E-03 -.809E-02 -.117E-02 0.335E+02 0.819E+02 0.663E+02 -.329E+02 -.812E+02 -.666E+02 -.513E+00 -.708E+00 0.216E+00 -.516E-03 0.809E-02 -.117E-02 -.335E+02 0.819E+02 -.663E+02 0.329E+02 -.812E+02 0.666E+02 0.513E+00 -.708E+00 -.216E+00 0.516E-03 0.809E-02 0.117E-02 -.150E-13 -.775E-13 -.286E-11 0.265E-12 -.130E-12 -.238E-12 -.284E-24 0.000E+00 -.414E-24 0.211E-12 0.175E-11 -.804E-13 0.426E-13 0.253E-13 0.170E-13 0.203E-12 0.142E-12 -.154E-12 0.000E+00 0.000E+00 0.000E+00 -.113E-11 -.245E-12 0.179E-12 -.691E-13 -.111E-13 -.258E-13 -.322E-11 -.298E-11 -.172E-11 -.291E-24 0.000E+00 0.414E-24 0.141E-11 0.558E-12 -.853E-12 -.794E-12 -.214E-12 0.217E-11 -.280E-11 0.326E-11 -.990E-12 0.672E-24 0.000E+00 0.000E+00 -.550E-12 -.119E-11 -.112E-11 0.121E+01 0.322E+01 -.998E+00 -.135E+01 -.280E+01 0.722E+00 0.115E+00 -.593E+00 0.402E+00 -.186E-03 -.353E-02 0.283E-03 -.121E+01 0.322E+01 0.998E+00 0.135E+01 -.280E+01 -.722E+00 -.115E+00 -.593E+00 -.402E+00 0.186E-03 -.353E-02 -.283E-03 -.121E+01 -.322E+01 0.998E+00 0.135E+01 0.280E+01 -.722E+00 -.115E+00 0.593E+00 -.402E+00 0.186E-03 0.353E-02 -.283E-03 0.121E+01 -.322E+01 -.998E+00 -.135E+01 0.280E+01 0.722E+00 0.115E+00 0.593E+00 0.402E+00 -.186E-03 0.353E-02 0.283E-03 -.519E+02 -.279E+01 -.340E+01 0.506E+02 0.113E+01 0.260E+01 0.126E+01 0.161E+01 0.735E+00 -.322E-03 -.956E-02 -.424E-03 0.519E+02 -.279E+01 0.340E+01 -.506E+02 0.113E+01 -.260E+01 -.126E+01 0.161E+01 -.735E+00 0.322E-03 -.956E-02 0.424E-03 0.519E+02 0.279E+01 0.340E+01 -.506E+02 -.113E+01 -.260E+01 -.126E+01 -.161E+01 -.735E+00 0.322E-03 0.956E-02 0.424E-03 -.519E+02 0.279E+01 -.340E+01 0.506E+02 -.113E+01 0.260E+01 0.126E+01 -.161E+01 0.735E+00 -.322E-03 0.956E-02 -.424E-03 0.560E+02 0.546E+01 0.608E+01 -.580E+02 -.449E+01 -.495E+01 0.205E+01 -.101E+01 -.105E+01 0.569E-02 -.459E-02 0.162E-02 -.560E+02 0.546E+01 -.608E+01 0.580E+02 -.449E+01 0.495E+01 -.205E+01 -.101E+01 0.105E+01 -.569E-02 -.459E-02 -.162E-02 -.560E+02 -.546E+01 -.608E+01 0.580E+02 0.449E+01 0.495E+01 -.205E+01 0.101E+01 0.105E+01 -.569E-02 0.459E-02 -.162E-02 0.560E+02 -.546E+01 0.608E+01 -.580E+02 0.449E+01 -.495E+01 0.205E+01 0.101E+01 -.105E+01 0.569E-02 0.459E-02 0.162E-02 0.675E+01 -.649E-05 -.556E+02 -.703E+01 0.772E-11 0.558E+02 0.278E+00 -.271E-19 -.279E+00 -.107E-01 0.494E-07 0.225E-03 -.675E+01 0.649E-05 0.556E+02 0.703E+01 -.717E-11 -.558E+02 -.278E+00 0.271E-19 0.279E+00 0.107E-01 -.494E-07 -.225E-03 0.342E+01 0.431E-05 0.743E+02 -.351E+01 -.233E-12 -.748E+02 0.139E+00 0.000E+00 0.567E+00 -.968E-02 0.101E-06 -.928E-06 -.342E+01 -.431E-05 -.743E+02 0.351E+01 0.495E-12 0.748E+02 -.139E+00 0.000E+00 -.567E+00 0.968E-02 -.101E-06 0.928E-06 0.129E+02 -.758E+02 0.327E+02 -.130E+02 0.760E+02 -.332E+02 0.890E-01 -.190E+00 0.385E+00 0.549E-02 -.402E-02 0.286E-02 -.129E+02 -.758E+02 -.327E+02 0.130E+02 0.760E+02 0.332E+02 -.890E-01 -.190E+00 -.385E+00 -.549E-02 -.402E-02 -.286E-02 -.129E+02 0.758E+02 -.327E+02 0.130E+02 -.760E+02 0.332E+02 -.890E-01 0.190E+00 -.385E+00 -.549E-02 0.402E-02 -.286E-02 0.129E+02 0.758E+02 0.327E+02 -.130E+02 -.760E+02 -.332E+02 0.890E-01 0.190E+00 0.385E+00 0.549E-02 0.402E-02 0.286E-02 0.160E+02 -.191E+03 0.115E+03 -.270E+02 0.225E+03 -.137E+03 0.111E+02 -.340E+02 0.219E+02 -.351E-02 -.935E-02 -.148E-02 -.160E+02 -.191E+03 -.115E+03 0.270E+02 0.225E+03 0.137E+03 -.111E+02 -.340E+02 -.219E+02 0.351E-02 -.935E-02 0.148E-02 -.160E+02 0.191E+03 -.115E+03 0.270E+02 -.225E+03 0.137E+03 -.111E+02 0.340E+02 -.219E+02 0.351E-02 0.935E-02 0.148E-02 0.160E+02 0.191E+03 0.115E+03 -.270E+02 -.225E+03 -.137E+03 0.111E+02 0.340E+02 0.219E+02 -.351E-02 0.935E-02 -.148E-02 0.114E+02 0.198E+03 0.122E+03 -.211E+02 -.233E+03 -.147E+03 0.976E+01 0.343E+02 0.253E+02 -.181E-02 -.652E-02 0.242E-02 -.114E+02 0.198E+03 -.122E+03 0.211E+02 -.233E+03 0.147E+03 -.976E+01 0.343E+02 -.253E+02 0.181E-02 -.652E-02 -.242E-02 -.114E+02 -.198E+03 -.122E+03 0.211E+02 0.233E+03 0.147E+03 -.976E+01 -.343E+02 -.253E+02 0.181E-02 0.652E-02 -.242E-02 0.114E+02 -.198E+03 0.122E+03 -.211E+02 0.233E+03 -.147E+03 0.976E+01 -.343E+02 0.253E+02 -.181E-02 0.652E-02 0.242E-02 0.296E+02 0.256E+02 -.217E+03 -.420E+02 -.300E+02 0.257E+03 0.125E+02 0.453E+01 -.393E+02 -.106E-02 -.624E-02 -.215E-02 -.296E+02 0.256E+02 0.217E+03 0.420E+02 -.300E+02 -.257E+03 -.125E+02 0.453E+01 0.393E+02 0.106E-02 -.624E-02 0.215E-02 -.296E+02 -.256E+02 0.217E+03 0.420E+02 0.300E+02 -.257E+03 -.125E+02 -.453E+01 0.393E+02 0.106E-02 0.624E-02 0.215E-02 0.296E+02 -.256E+02 -.217E+03 -.420E+02 0.300E+02 0.257E+03 0.125E+02 -.453E+01 -.393E+02 -.106E-02 0.624E-02 -.215E-02 -.699E+01 -.206E+03 0.893E+02 -.102E+01 0.242E+03 -.106E+03 0.814E+01 -.356E+02 0.164E+02 0.276E-02 -.631E-02 -.149E-02 0.699E+01 -.206E+03 -.893E+02 0.102E+01 0.242E+03 0.106E+03 -.814E+01 -.356E+02 -.164E+02 -.276E-02 -.631E-02 0.149E-02 0.699E+01 0.206E+03 -.893E+02 0.102E+01 -.242E+03 0.106E+03 -.814E+01 0.356E+02 -.164E+02 -.276E-02 0.631E-02 0.149E-02 -.699E+01 0.206E+03 0.893E+02 -.102E+01 -.242E+03 -.106E+03 0.814E+01 0.356E+02 0.164E+02 0.276E-02 0.631E-02 -.149E-02 0.100E+02 0.198E+03 0.101E+03 -.196E+02 -.232E+03 -.117E+03 0.971E+01 0.339E+02 0.167E+02 -.527E-02 -.329E-02 -.145E-02 -.100E+02 0.198E+03 -.101E+03 0.196E+02 -.232E+03 0.117E+03 -.971E+01 0.339E+02 -.167E+02 0.527E-02 -.329E-02 0.145E-02 -.100E+02 -.198E+03 -.101E+03 0.196E+02 0.232E+03 0.117E+03 -.971E+01 -.339E+02 -.167E+02 0.527E-02 0.329E-02 0.145E-02 0.100E+02 -.198E+03 0.101E+03 -.196E+02 0.232E+03 -.117E+03 0.971E+01 -.339E+02 0.167E+02 -.527E-02 0.329E-02 -.145E-02 0.209E+02 -.175E+02 -.208E+03 -.332E+02 0.216E+02 0.245E+03 0.124E+02 -.407E+01 -.369E+02 -.397E-02 -.800E-02 0.797E-03 -.209E+02 -.175E+02 0.208E+03 0.332E+02 0.216E+02 -.245E+03 -.124E+02 -.407E+01 0.369E+02 0.397E-02 -.800E-02 -.797E-03 -.209E+02 0.175E+02 0.208E+03 0.332E+02 -.216E+02 -.245E+03 -.124E+02 0.407E+01 0.369E+02 0.397E-02 0.800E-02 -.797E-03 0.209E+02 0.175E+02 -.208E+03 -.332E+02 -.216E+02 0.245E+03 0.124E+02 0.407E+01 -.369E+02 -.397E-02 0.800E-02 0.797E-03 -.242E+03 -.466E+02 -.107E+02 0.282E+03 0.526E+02 0.146E+02 -.403E+02 -.592E+01 -.389E+01 -.167E-02 -.275E-02 -.715E-03 0.242E+03 -.466E+02 0.107E+02 -.282E+03 0.526E+02 -.146E+02 0.403E+02 -.592E+01 0.389E+01 0.167E-02 -.275E-02 0.715E-03 0.242E+03 0.466E+02 0.107E+02 -.282E+03 -.526E+02 -.146E+02 0.403E+02 0.592E+01 0.389E+01 0.167E-02 0.275E-02 0.715E-03 -.242E+03 0.466E+02 -.107E+02 0.282E+03 -.526E+02 0.146E+02 -.403E+02 0.592E+01 -.389E+01 -.167E-02 0.275E-02 -.715E-03 -.273E+03 0.184E+02 0.394E+01 0.319E+03 -.194E+02 -.325E+01 -.468E+02 0.110E+01 -.662E+00 -.446E-02 -.352E-02 -.574E-03 0.273E+03 0.184E+02 -.394E+01 -.319E+03 -.194E+02 0.325E+01 0.468E+02 0.110E+01 0.662E+00 0.446E-02 -.352E-02 0.574E-03 0.273E+03 -.184E+02 -.394E+01 -.319E+03 0.194E+02 0.325E+01 0.468E+02 -.110E+01 0.662E+00 0.446E-02 0.352E-02 0.574E-03 -.273E+03 -.184E+02 0.394E+01 0.319E+03 0.194E+02 -.325E+01 -.468E+02 -.110E+01 -.662E+00 -.446E-02 0.352E-02 -.574E-03 -.775E+01 -.716E-05 -.101E+03 -.715E+01 -.504E-12 0.666E+02 0.150E+02 0.000E+00 0.344E+02 -.466E-02 0.174E-06 0.373E-02 0.775E+01 0.716E-05 0.101E+03 0.715E+01 0.128E-11 -.666E+02 -.150E+02 0.000E+00 -.344E+02 0.466E-02 -.174E-06 -.373E-02 0.127E+02 -.890E-05 -.917E+02 -.149E+02 -.341E-11 0.578E+02 0.213E+01 0.000E+00 0.338E+02 -.373E-02 0.111E-06 -.369E-02 -.127E+02 0.890E-05 0.917E+02 0.149E+02 0.251E-11 -.578E+02 -.213E+01 0.000E+00 -.338E+02 0.373E-02 -.111E-06 0.369E-02 0.307E+02 0.550E+02 -.117E+01 -.359E+02 -.209E+02 -.657E+01 0.511E+01 -.340E+02 0.774E+01 -.471E-02 0.684E-03 0.296E-03 -.307E+02 0.550E+02 0.117E+01 0.359E+02 -.209E+02 0.657E+01 -.511E+01 -.340E+02 -.774E+01 0.471E-02 0.684E-03 -.296E-03 -.307E+02 -.550E+02 0.117E+01 0.359E+02 0.209E+02 0.657E+01 -.511E+01 0.340E+02 -.774E+01 0.471E-02 -.684E-03 -.296E-03 0.307E+02 -.550E+02 -.117E+01 -.359E+02 0.209E+02 -.657E+01 0.511E+01 0.340E+02 0.774E+01 -.471E-02 -.684E-03 0.296E-03 -.645E+01 -.895E+02 0.130E+03 -.144E+02 0.701E+02 -.159E+03 0.208E+02 0.195E+02 0.284E+02 -.540E-02 -.585E-02 0.890E-02 0.645E+01 -.895E+02 -.130E+03 0.144E+02 0.701E+02 0.159E+03 -.208E+02 0.195E+02 -.284E+02 0.540E-02 -.585E-02 -.890E-02 0.645E+01 0.895E+02 -.130E+03 0.144E+02 -.701E+02 0.159E+03 -.208E+02 -.195E+02 -.284E+02 0.540E-02 0.585E-02 -.890E-02 -.645E+01 0.895E+02 0.130E+03 -.144E+02 -.701E+02 -.159E+03 0.208E+02 -.195E+02 0.284E+02 -.540E-02 0.585E-02 0.890E-02 -.269E+02 0.675E+02 0.126E+03 0.173E+02 -.363E+02 -.150E+03 0.961E+01 -.312E+02 0.242E+02 -.609E-02 -.519E-02 0.452E-02 0.269E+02 0.675E+02 -.126E+03 -.173E+02 -.363E+02 0.150E+03 -.961E+01 -.312E+02 -.242E+02 0.609E-02 -.519E-02 -.452E-02 0.269E+02 -.675E+02 -.126E+03 -.173E+02 0.363E+02 0.150E+03 -.961E+01 0.312E+02 -.242E+02 0.609E-02 0.519E-02 -.452E-02 -.269E+02 -.675E+02 0.126E+03 0.173E+02 0.363E+02 -.150E+03 0.961E+01 0.312E+02 0.242E+02 -.609E-02 0.519E-02 0.452E-02 -.178E+02 0.380E+02 -.359E+02 0.376E+02 -.156E+02 0.501E+02 -.198E+02 -.224E+02 -.143E+02 -.557E-02 -.149E-02 0.531E-03 0.178E+02 0.380E+02 0.359E+02 -.376E+02 -.156E+02 -.501E+02 0.198E+02 -.224E+02 0.143E+02 0.557E-02 -.149E-02 -.531E-03 0.178E+02 -.380E+02 0.359E+02 -.376E+02 0.156E+02 -.501E+02 0.198E+02 0.224E+02 0.143E+02 0.557E-02 0.149E-02 -.531E-03 -.178E+02 -.380E+02 -.359E+02 0.376E+02 0.156E+02 0.501E+02 -.198E+02 0.224E+02 -.143E+02 -.557E-02 0.149E-02 0.531E-03 0.158E+02 -.402E-06 -.523E+02 -.446E+02 -.937E-11 0.319E+02 0.287E+02 0.000E+00 0.204E+02 0.863E-02 -.293E-07 0.112E-02 -.158E+02 0.402E-06 0.523E+02 0.446E+02 0.981E-11 -.319E+02 -.287E+02 0.000E+00 -.204E+02 -.863E-02 0.293E-07 -.112E-02 -.737E+02 -.110E-05 -.332E+02 0.813E+02 0.707E-12 0.343E+02 -.769E+01 -.424E-21 -.111E+01 -.198E-02 0.174E-07 -.262E-03 0.737E+02 0.110E-05 0.332E+02 -.813E+02 -.567E-12 -.343E+02 0.769E+01 0.424E-21 0.111E+01 0.198E-02 -.174E-07 0.262E-03 0.294E+02 -.983E-06 -.906E+02 -.331E+02 -.417E-13 0.981E+02 0.370E+01 0.339E-20 -.748E+01 -.337E-03 0.382E-07 -.644E-03 -.294E+02 0.983E-06 0.906E+02 0.331E+02 0.152E-12 -.981E+02 -.370E+01 -.339E-20 0.748E+01 0.337E-03 -.382E-07 0.644E-03 -.482E+02 -.284E-05 -.362E+02 0.545E+02 -.139E-11 0.388E+02 -.631E+01 0.847E-21 -.244E+01 0.306E-03 -.257E-08 -.715E-03 0.482E+02 0.284E-05 0.362E+02 -.545E+02 0.127E-11 -.388E+02 0.631E+01 -.847E-21 0.244E+01 -.306E-03 0.258E-08 0.715E-03 0.552E+02 -.153E-05 -.823E+02 -.605E+02 -.655E-12 0.886E+02 0.547E+01 0.000E+00 -.630E+01 -.561E-03 0.836E-08 -.770E-03 -.552E+02 0.153E-05 0.823E+02 0.605E+02 0.501E-12 -.886E+02 -.547E+01 0.000E+00 0.630E+01 0.561E-03 -.836E-08 0.770E-03 -.387E+02 0.297E+02 -.455E+02 0.435E+02 -.320E+02 0.504E+02 -.477E+01 0.217E+01 -.483E+01 -.776E-03 0.135E-03 -.147E-03 0.387E+02 0.297E+02 0.455E+02 -.435E+02 -.320E+02 -.504E+02 0.477E+01 0.217E+01 0.483E+01 0.776E-03 0.135E-03 0.147E-03 0.387E+02 -.297E+02 0.455E+02 -.435E+02 0.320E+02 -.504E+02 0.477E+01 -.217E+01 0.483E+01 0.776E-03 -.135E-03 0.147E-03 -.387E+02 -.297E+02 -.455E+02 0.435E+02 0.320E+02 0.504E+02 -.477E+01 -.217E+01 -.483E+01 -.776E-03 -.135E-03 -.147E-03 0.433E+02 0.675E+02 0.218E+02 -.478E+02 -.737E+02 -.238E+02 0.443E+01 0.620E+01 0.212E+01 -.137E-02 -.477E-03 0.604E-05 -.433E+02 0.675E+02 -.218E+02 0.478E+02 -.737E+02 0.238E+02 -.443E+01 0.620E+01 -.212E+01 0.137E-02 -.477E-03 -.607E-05 -.433E+02 -.675E+02 -.218E+02 0.478E+02 0.737E+02 0.238E+02 -.443E+01 -.620E+01 -.212E+01 0.137E-02 0.477E-03 -.604E-05 0.433E+02 -.675E+02 0.218E+02 -.478E+02 0.737E+02 -.238E+02 0.443E+01 -.620E+01 0.212E+01 -.137E-02 0.477E-03 0.607E-05 -.710E+02 -.260E+02 0.198E+02 0.786E+02 0.270E+02 -.206E+02 -.753E+01 -.862E+00 0.747E+00 0.736E-04 -.156E-02 0.769E-03 0.710E+02 -.260E+02 -.198E+02 -.786E+02 0.270E+02 0.206E+02 0.753E+01 -.862E+00 -.747E+00 -.737E-04 -.156E-02 -.769E-03 0.710E+02 0.260E+02 -.198E+02 -.786E+02 -.270E+02 0.206E+02 0.753E+01 0.862E+00 -.747E+00 -.736E-04 0.156E-02 -.769E-03 -.710E+02 0.260E+02 0.198E+02 0.786E+02 -.270E+02 -.206E+02 -.753E+01 0.862E+00 0.747E+00 0.737E-04 0.156E-02 0.769E-03 0.166E+02 -.512E+02 -.239E+02 -.193E+02 0.562E+02 0.297E+02 0.287E+01 -.493E+01 -.578E+01 0.399E-03 -.205E-02 0.222E-03 -.166E+02 -.512E+02 0.239E+02 0.193E+02 0.562E+02 -.297E+02 -.287E+01 -.493E+01 0.578E+01 -.399E-03 -.205E-02 -.222E-03 -.166E+02 0.512E+02 0.239E+02 0.193E+02 -.562E+02 -.297E+02 -.287E+01 0.493E+01 0.578E+01 -.399E-03 0.205E-02 -.222E-03 0.166E+02 0.512E+02 -.239E+02 -.193E+02 -.562E+02 0.297E+02 0.287E+01 0.493E+01 -.578E+01 0.399E-03 0.205E-02 0.222E-03 -.681E+02 0.473E+02 0.212E+02 0.750E+02 -.513E+02 -.219E+02 -.692E+01 0.403E+01 0.691E+00 -.948E-03 -.497E-03 0.325E-03 0.681E+02 0.473E+02 -.212E+02 -.750E+02 -.513E+02 0.219E+02 0.692E+01 0.403E+01 -.691E+00 0.949E-03 -.497E-03 -.325E-03 0.681E+02 -.473E+02 -.212E+02 -.750E+02 0.513E+02 0.219E+02 0.692E+01 -.403E+01 -.691E+00 0.948E-03 0.497E-03 -.325E-03 -.681E+02 -.473E+02 0.212E+02 0.750E+02 0.513E+02 -.219E+02 -.692E+01 -.403E+01 0.691E+00 -.949E-03 0.497E-03 0.325E-03 0.368E+02 0.471E+02 -.163E+02 -.417E+02 -.515E+02 0.213E+02 0.495E+01 0.430E+01 -.489E+01 0.318E-03 -.322E-03 0.919E-04 -.368E+02 0.471E+02 0.163E+02 0.417E+02 -.515E+02 -.213E+02 -.495E+01 0.430E+01 0.489E+01 -.318E-03 -.322E-03 -.920E-04 -.368E+02 -.471E+02 0.163E+02 0.417E+02 0.515E+02 -.213E+02 -.495E+01 -.430E+01 0.489E+01 -.318E-03 0.322E-03 -.919E-04 0.368E+02 -.471E+02 -.163E+02 -.417E+02 0.515E+02 0.213E+02 0.495E+01 -.430E+01 -.489E+01 0.318E-03 0.322E-03 0.920E-04 -.476E+01 0.824E+02 -.185E+01 0.567E+01 -.902E+02 0.111E+01 -.907E+00 0.777E+01 0.759E+00 -.120E-02 0.301E-03 0.511E-04 0.476E+01 0.824E+02 0.185E+01 -.567E+01 -.902E+02 -.111E+01 0.907E+00 0.777E+01 -.759E+00 0.120E-02 0.301E-03 -.511E-04 0.476E+01 -.824E+02 0.185E+01 -.567E+01 0.902E+02 -.111E+01 0.907E+00 -.777E+01 -.759E+00 0.120E-02 -.301E-03 -.511E-04 -.476E+01 -.824E+02 -.185E+01 0.567E+01 0.902E+02 0.111E+01 -.907E+00 -.777E+01 0.759E+00 -.120E-02 -.301E-03 0.511E-04 0.428E+02 -.109E+02 0.196E+02 -.495E+02 0.127E+02 -.235E+02 0.661E+01 -.177E+01 0.384E+01 -.105E-02 -.548E-03 -.102E-03 -.428E+02 -.109E+02 -.196E+02 0.495E+02 0.127E+02 0.235E+02 -.661E+01 -.177E+01 -.384E+01 0.105E-02 -.548E-03 0.102E-03 -.428E+02 0.109E+02 -.196E+02 0.495E+02 -.127E+02 0.235E+02 -.661E+01 0.177E+01 -.384E+01 0.105E-02 0.548E-03 0.102E-03 0.428E+02 0.109E+02 0.196E+02 -.495E+02 -.127E+02 -.235E+02 0.661E+01 0.177E+01 0.384E+01 -.105E-02 0.548E-03 -.102E-03 -.604E+02 -.259E-05 0.202E+02 0.675E+02 -.142E-11 -.232E+02 -.701E+01 0.000E+00 0.291E+01 0.108E-02 0.130E-07 0.542E-04 0.604E+02 0.259E-05 -.202E+02 -.675E+02 0.144E-11 0.232E+02 0.701E+01 0.000E+00 -.291E+01 -.108E-02 -.130E-07 -.542E-04 0.543E+01 0.722E-06 -.791E+02 -.530E+01 -.136E-11 0.873E+02 -.148E+00 0.000E+00 -.813E+01 0.127E-02 -.300E-07 0.188E-03 -.543E+01 -.722E-06 0.791E+02 0.530E+01 0.214E-11 -.873E+02 0.148E+00 0.000E+00 0.813E+01 -.127E-02 0.300E-07 -.188E-03 ----------------------------------------------------------------------------------------------- 0.402E-10 -.155E-09 -.896E-10 -.220E-12 0.330E-12 -.426E-13 -.888E-15 -.178E-14 0.107E-13 -.108E-10 0.532E-12 0.380E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.15900 0.00000 3.97993 0.037989 0.000000 -0.000951 5.45085 0.00000 5.40883 -0.037989 0.000000 0.000951 3.04792 0.00000 8.75103 -0.022873 0.000000 -0.034915 15.56193 0.00000 0.63774 0.022873 0.000000 0.034915 22.48645 5.06155 7.95513 -0.002421 0.007008 0.009840 15.50671 5.06155 1.47949 0.002421 0.007008 -0.009840 5.81505 3.17491 1.45656 0.002421 -0.007008 -0.009840 12.79479 3.17491 7.93220 -0.002421 -0.007008 0.009840 9.30492 0.00000 4.69438 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.45910 4.11823 4.68292 -0.000000 0.000000 0.000000 14.15075 4.11823 4.70585 -0.000000 0.000000 0.000000 19.17527 4.11889 2.34465 -0.024958 -0.171674 0.117339 18.81789 4.11889 7.08997 0.024958 -0.171674 -0.117339 9.12624 4.11756 7.06704 0.024958 0.171674 -0.117339 9.48361 4.11756 2.32172 -0.024958 0.171674 0.117339 20.88110 5.49711 4.87794 -0.093172 -0.049477 -0.081908 17.11206 5.49711 4.55669 0.093172 -0.049477 0.081908 7.42041 2.73935 4.53376 0.093172 0.049477 0.081908 11.18944 2.73935 4.85501 -0.093172 0.049477 -0.081908 16.67784 2.72072 9.23558 0.105684 -0.052697 0.076516 21.31531 2.72072 0.19905 -0.105684 -0.052697 -0.076516 11.62366 5.51574 0.17612 -0.105684 0.052697 -0.076516 6.98619 5.51574 9.21265 0.105684 0.052697 0.076516 3.84804 0.00000 2.59857 -0.020246 0.000000 -0.020836 14.76181 0.00000 6.79020 0.020246 0.000000 0.020836 2.10810 0.00000 5.74586 0.023056 0.000000 -0.009999 16.50174 0.00000 3.64290 -0.023056 0.000000 0.009999 22.72507 6.45533 1.34668 -0.046859 -0.024836 0.014729 15.26808 6.45533 8.08795 0.046859 -0.024836 -0.014729 5.57643 1.78113 8.06502 0.046859 0.024836 -0.014729 13.03342 1.78113 1.32375 -0.046859 0.024836 0.014729 20.07046 3.79537 8.64325 0.076344 0.054981 -0.022202 17.92269 3.79537 0.79137 -0.076344 0.054981 0.022202 8.23104 4.44108 0.76844 -0.076344 -0.054981 0.022202 10.37881 4.44108 8.62032 0.076344 -0.054981 -0.022202 20.45831 4.46247 3.92718 0.060251 -0.092292 0.015152 17.53484 4.46247 5.50745 -0.060251 -0.092292 -0.015152 7.84319 3.77398 5.48452 -0.060251 0.092292 -0.015152 10.76666 3.77398 3.90425 0.060251 0.092292 0.015152 20.32301 5.22894 6.22627 0.048019 0.074111 -0.007227 17.67015 5.22894 3.20835 -0.048019 0.074111 0.007227 7.97849 3.00751 3.18542 -0.048019 -0.074111 0.007227 10.63135 3.00751 6.20334 0.048019 -0.074111 -0.007227 20.44785 6.84262 4.40302 0.066368 0.079845 0.080573 17.54530 6.84262 5.03161 -0.066368 0.079845 -0.080573 7.85365 1.39384 5.00868 -0.066368 -0.079845 -0.080573 10.75620 1.39384 4.38009 0.066368 -0.079845 0.080573 20.03397 1.39806 9.05774 0.044984 0.052826 0.048960 17.95919 1.39806 0.37688 -0.044984 0.052826 -0.048960 8.26753 6.83840 0.35395 -0.044984 -0.052826 -0.048960 10.34232 6.83840 9.03481 0.044984 -0.052826 0.048960 20.77132 2.98480 1.57488 0.115857 -0.011491 -0.006020 17.22184 2.98480 7.85975 -0.115857 -0.011491 0.006020 7.53018 5.25165 7.83682 -0.115857 0.011491 0.006020 11.07966 5.25165 1.55195 0.115857 0.011491 -0.006020 22.37142 5.52947 4.98670 -0.116285 0.084195 -0.000871 15.62173 5.52947 4.44793 0.116285 0.084195 0.000871 5.93008 2.70699 4.42500 0.116285 -0.084195 0.000871 12.67977 2.70699 4.96377 -0.116285 -0.084195 -0.000871 3.40520 2.68787 0.17656 -0.127760 0.034987 0.042402 15.20465 2.68787 9.21220 0.127760 0.034987 -0.042402 24.89631 5.54858 9.23513 0.127760 -0.034987 -0.042402 13.09685 5.54858 0.19949 -0.127760 -0.034987 0.042402 0.64791 0.00000 2.12358 0.068378 0.000000 0.031982 17.96194 0.00000 7.26518 -0.068378 0.000000 -0.031982 9.60634 0.00000 6.79413 -0.117639 0.000000 -0.154645 9.00351 0.00000 2.59464 0.117639 0.000000 0.154645 3.59825 2.85309 6.11833 -0.079268 0.040241 -0.034220 15.01160 2.85309 3.27044 0.079268 0.040241 0.034220 24.70325 5.38336 3.29337 0.079268 -0.040241 0.034220 13.28990 5.38336 6.14126 -0.079268 -0.040241 -0.034220 19.74006 5.87325 1.50840 -0.045647 0.052382 -0.001757 18.25309 5.87325 7.92623 0.045647 0.052382 0.001757 8.56144 2.36320 7.90330 0.045647 -0.052382 0.001757 10.04841 2.36320 1.48547 -0.045647 -0.052382 -0.001757 19.26754 2.30336 6.20863 0.018747 0.008192 0.044327 18.72562 2.30336 3.22599 -0.018747 0.008192 -0.044327 9.03396 5.93309 3.20306 -0.018747 -0.008192 -0.044327 9.57589 5.93309 6.18570 0.018747 -0.008192 0.044327 3.53167 3.07792 3.20195 -0.021702 -0.022028 -0.061164 15.07817 3.07792 6.18681 0.021702 -0.022028 0.061164 24.76983 5.15853 6.20974 0.021702 0.022028 0.061164 13.22333 5.15853 3.22488 -0.021702 0.022028 -0.061164 11.92107 0.00000 7.89347 -0.012725 0.000000 0.001136 6.68877 0.00000 1.49530 0.012725 0.000000 -0.001136 1.62722 0.00000 2.28727 -0.037643 0.000000 -0.020872 16.98263 0.00000 7.10150 0.037643 0.000000 0.020872 0.22682 0.00000 3.00441 0.070425 0.000000 0.075349 18.38303 0.00000 6.38436 -0.070425 0.000000 -0.075349 10.54110 0.00000 7.18829 0.001040 0.000000 0.118349 8.06875 0.00000 2.20048 -0.001040 0.000000 -0.118349 8.97633 0.00000 7.53809 0.143162 0.000000 -0.020006 9.63352 0.00000 1.85067 -0.143162 0.000000 0.020006 4.26406 2.52179 6.79353 -0.026411 -0.049934 0.009616 14.34579 2.52179 2.59523 0.026411 -0.049934 -0.009616 24.03744 5.71467 2.61816 0.026411 0.049934 -0.009616 13.95571 5.71467 6.81646 -0.026411 0.049934 0.009616 3.06009 2.06752 5.86289 0.015377 0.026229 0.020589 15.54976 2.06752 3.52588 -0.015377 0.026229 -0.020589 25.24142 6.16893 3.54881 -0.015377 -0.026229 -0.020589 12.75174 6.16893 5.88582 0.015377 -0.026229 0.020589 20.72146 6.00169 1.43764 0.050963 0.066566 0.009809 17.27169 6.00169 7.99699 -0.050963 0.066566 -0.009809 7.58004 2.23477 7.97406 -0.050963 -0.066566 -0.009809 11.02981 2.23477 1.41471 0.050963 -0.066566 0.009809 19.42142 6.47946 2.21026 0.111721 0.047961 0.047713 18.57174 6.47946 7.22437 -0.111721 0.047961 -0.047713 8.88008 1.75699 7.20144 -0.111721 -0.047961 -0.047713 9.72977 1.75699 2.18733 0.111721 -0.047961 0.047713 20.10915 1.80087 6.14492 -0.021916 0.036252 -0.027854 17.88401 1.80087 3.28971 0.021916 0.036252 0.027854 8.19235 6.43558 3.26678 0.021916 -0.036252 0.027854 10.41750 6.43558 6.12199 -0.021916 -0.036252 -0.027854 18.69516 1.76817 6.79672 0.016939 -0.113299 0.106756 19.29799 1.76817 2.63791 -0.016939 -0.113299 -0.106756 9.60634 6.46829 2.61498 -0.016939 0.113299 -0.106756 9.00351 6.46829 6.77379 0.016939 0.113299 0.106756 3.63728 2.10257 3.10043 0.027591 -0.038705 0.034602 14.97256 2.10257 6.28834 -0.027591 -0.038705 -0.034602 24.66422 6.13388 6.31127 -0.027591 0.038705 -0.034602 13.32894 6.13388 3.12336 0.027591 0.038705 0.034602 22.07993 3.28550 2.75832 -0.026703 -0.014624 0.020146 15.91323 3.28550 6.67631 0.026703 -0.014624 -0.020146 6.22157 4.95096 6.65338 0.026703 0.014624 -0.020146 12.38828 4.95096 2.73539 -0.026703 0.014624 0.020146 12.84610 0.00000 7.53821 0.090133 0.000000 -0.035115 5.76375 0.00000 1.85055 -0.090133 0.000000 0.035115 11.96490 0.00000 8.87381 -0.012232 0.000000 0.033800 6.64495 0.00000 0.51496 0.012232 0.000000 -0.033800 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.9830611180 eV energy without entropy= -687.9830611180 energy(sigma->0) = -687.98306112 d Force = 0.2092142E-01[ 0.165E-01, 0.253E-01] d Energy = 0.2205157E-01-0.113E-02 d Force = 0.3573634E+01[ 0.356E+01, 0.359E+01] d Ewald = 0.5757016E+00 0.300E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022052 1 .order -0.022031 -0.026540 -0.017522 (g-gl).g = 0.125E+00 g.g = 0.126E+00 gl.gl = 0.245E+00 g(Force) = 0.112E+00 g(Stress)= 0.134E-01 ortho =-0.409E-03 gamma = 0.50963 trial = 0.21122 opt step = 0.62159 (harmonic = 0.62159) maximal distance =0.02080831 next E = -688.000062 (d E = -0.03905) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1367185E-01 (-0.9186115E+00) number of electron 559.9999987 magnetization augmentation part 35.1839553 magnetization free energy = -0.675637857902E+03 energy without entropy= -0.675637857902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1398851E-01 (-0.1996813E-01) number of electron 559.9999987 magnetization augmentation part 35.1630967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0738 1.0738 free energy = -0.675651846417E+03 energy without entropy= -0.675651846417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2409725E-02 (-0.5663071E-03) number of electron 559.9999987 magnetization augmentation part 35.1592112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4593 1.0903 1.8283 free energy = -0.675649436691E+03 energy without entropy= -0.675649436691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5583317E-03 (-0.3351298E-03) number of electron 559.9999987 magnetization augmentation part 35.1626662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4408 2.1948 1.0637 1.0637 free energy = -0.675648878360E+03 energy without entropy= -0.675648878360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3491111E-04 (-0.6195404E-04) number of electron 559.9999987 magnetization augmentation part 35.1633836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3613 2.3074 1.1560 1.1560 0.8257 free energy = -0.675648843449E+03 energy without entropy= -0.675648843449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1527856E-04 (-0.1198475E-04) number of electron 559.9999987 magnetization augmentation part 35.1637628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 2.2511 1.1621 1.1621 1.0974 1.0974 free energy = -0.675648828170E+03 energy without entropy= -0.675648828170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.1756167E-04 (-0.2076385E-05) number of electron 559.9999987 magnetization augmentation part 35.1639782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4213 2.2341 2.2341 1.0986 0.9369 1.0121 1.0121 free energy = -0.675648810608E+03 energy without entropy= -0.675648810608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1052609E-04 (-0.1046464E-05) number of electron 559.9999987 magnetization augmentation part 35.1640875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 2.5432 2.0513 1.3726 1.0347 1.0347 1.0011 0.9062 free energy = -0.675648800082E+03 energy without entropy= -0.675648800082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.1631393E-05 (-0.9863712E-06) number of electron 559.9999987 magnetization augmentation part 35.1640875 magnetization free energy = -0.675648798451E+03 energy without entropy= -0.675648798451E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1855 2 -35.1855 3 -34.8990 4 -34.8990 5 -34.8280 6 -34.8280 7 -34.8280 8 -34.8280 9 -39.1112 10 -39.3366 11 -38.7877 12 -38.7877 13 -38.6731 14 -38.6731 15 -38.6731 16 -38.6731 17 -94.8606 18 -94.8606 19 -94.8606 20 -94.8606 21 -94.7206 22 -94.7206 23 -94.7206 24 -94.7206 25 -93.7467 26 -93.7467 27 -93.4339 28 -93.4339 29 -93.2084 30 -93.2084 31 -93.2084 32 -93.2084 33 -74.2591 34 -74.2591 35 -74.2591 36 -74.2591 37 -74.3368 38 -74.3368 39 -74.3368 40 -74.3368 41 -74.3801 42 -74.3801 43 -74.3801 44 -74.3801 45 -74.4766 46 -74.4766 47 -74.4766 48 -74.4766 49 -74.4130 50 -74.4130 51 -74.4130 52 -74.4130 53 -74.4330 54 -74.4330 55 -74.4330 56 -74.4330 57 -74.4622 58 -74.4622 59 -74.4622 60 -74.4622 61 -74.0326 62 -74.0326 63 -74.0326 64 -74.0326 65 -75.9160 66 -75.9160 67 -75.4815 68 -75.4815 69 -75.0629 70 -75.0629 71 -75.0629 72 -75.0629 73 -74.6277 74 -74.6277 75 -74.6277 76 -74.6277 77 -74.9037 78 -74.9037 79 -74.9037 80 -74.9037 81 -74.9550 82 -74.9549 83 -74.9550 84 -74.9549 85 -75.1506 86 -75.1506 87 -39.0508 88 -39.0508 89 -39.7817 90 -39.7817 91 -38.2400 92 -38.2400 93 -39.6923 94 -39.6923 95 -38.1786 96 -38.1786 97 -38.1786 98 -38.1786 99 -38.6590 100 -38.6590 101 -38.6590 102 -38.6590 103 -37.9097 104 -37.9097 105 -37.9097 106 -37.9097 107 -38.5386 108 -38.5386 109 -38.5386 110 -38.5386 111 -38.5423 112 -38.5423 113 -38.5423 114 -38.5423 115 -38.6907 116 -38.6907 117 -38.6907 118 -38.6907 119 -38.5295 120 -38.5295 121 -38.5295 122 -38.5295 123 -38.1676 124 -38.1676 125 -38.1676 126 -38.1676 127 -38.6089 128 -38.6089 129 -38.7601 130 -38.7601 E-fermi : -0.2274 XC(G=0): -8.6478 alpha+bet : -7.8911 Fermi energy: -0.2273945221 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9134 2.00000 2 -27.9134 2.00000 3 -27.6432 2.00000 4 -27.6431 2.00000 5 -27.5677 2.00000 6 -27.5676 2.00000 7 -27.5603 2.00000 8 -27.5603 2.00000 9 -23.3437 2.00000 10 -23.3334 2.00000 11 -23.2752 2.00000 12 -23.2722 2.00000 13 -23.1356 2.00000 14 -23.1283 2.00000 15 -23.0740 2.00000 16 -23.0677 2.00000 17 -20.6198 2.00000 18 -20.6096 2.00000 19 -20.3721 2.00000 20 -20.3566 2.00000 21 -19.7849 2.00000 22 -19.7815 2.00000 23 -19.7111 2.00000 24 -19.6906 2.00000 25 -19.6887 2.00000 26 -19.6843 2.00000 27 -19.6686 2.00000 28 -19.6625 2.00000 29 -19.6547 2.00000 30 -19.6380 2.00000 31 -19.6338 2.00000 32 -19.5790 2.00000 33 -19.5630 2.00000 34 -19.5471 2.00000 35 -19.4263 2.00000 36 -19.4184 2.00000 37 -19.3302 2.00000 38 -19.3167 2.00000 39 -19.1606 2.00000 40 -19.1321 2.00000 41 -19.1099 2.00000 42 -19.1058 2.00000 43 -19.0910 2.00000 44 -19.0555 2.00000 45 -19.0449 2.00000 46 -19.0388 2.00000 47 -19.0131 2.00000 48 -19.0088 2.00000 49 -18.9959 2.00000 50 -18.9892 2.00000 51 -18.9790 2.00000 52 -18.9610 2.00000 53 -18.9575 2.00000 54 -18.9157 2.00000 55 -18.8977 2.00000 56 -18.8893 2.00000 57 -18.8626 2.00000 58 -18.8611 2.00000 59 -18.7964 2.00000 60 -18.7826 2.00000 61 -18.7434 2.00000 62 -18.7345 2.00000 63 -13.3804 2.00000 64 -13.3795 2.00000 65 -12.9866 2.00000 66 -12.9839 2.00000 67 -12.9639 2.00000 68 -12.9629 2.00000 69 -12.8336 2.00000 70 -12.8336 2.00000 71 -11.4455 2.00000 72 -11.4455 2.00000 73 -11.4209 2.00000 74 -11.4180 2.00000 75 -11.3864 2.00000 76 -11.3861 2.00000 77 -11.1833 2.00000 78 -11.1779 2.00000 79 -11.1725 2.00000 80 -11.1719 2.00000 81 -11.1600 2.00000 82 -11.1525 2.00000 83 -11.1511 2.00000 84 -11.1390 2.00000 85 -11.1135 2.00000 86 -11.1125 2.00000 87 -11.0826 2.00000 88 -11.0806 2.00000 89 -11.0718 2.00000 90 -11.0714 2.00000 91 -11.0696 2.00000 92 -11.0621 2.00000 93 -11.0518 2.00000 94 -11.0501 2.00000 95 -9.4421 2.00000 96 -9.2565 2.00000 97 -9.2106 2.00000 98 -9.1033 2.00000 99 -9.0294 2.00000 100 -8.8385 2.00000 101 -8.8000 2.00000 102 -8.6850 2.00000 103 -8.4584 2.00000 104 -8.4349 2.00000 105 -8.3976 2.00000 106 -8.3633 2.00000 107 -7.7670 2.00000 108 -7.7641 2.00000 109 -7.7523 2.00000 110 -7.6773 2.00000 111 -7.6154 2.00000 112 -7.6135 2.00000 113 -7.5610 2.00000 114 -7.5262 2.00000 115 -7.4996 2.00000 116 -7.4823 2.00000 117 -7.4626 2.00000 118 -7.4552 2.00000 119 -7.4520 2.00000 120 -7.3769 2.00000 121 -7.3347 2.00000 122 -7.2963 2.00000 123 -7.2840 2.00000 124 -7.2254 2.00000 125 -6.9901 2.00000 126 -6.9320 2.00000 127 -6.8786 2.00000 128 -6.8732 2.00000 129 -6.7267 2.00000 130 -6.6778 2.00000 131 -6.5746 2.00000 132 -6.5621 2.00000 133 -6.5553 2.00000 134 -6.5317 2.00000 135 -6.5157 2.00000 136 -6.3951 2.00000 137 -6.3691 2.00000 138 -6.3232 2.00000 139 -6.2376 2.00000 140 -6.2143 2.00000 141 -6.1888 2.00000 142 -6.1661 2.00000 143 -6.1194 2.00000 144 -6.1114 2.00000 145 -5.9939 2.00000 146 -5.9731 2.00000 147 -5.8044 2.00000 148 -5.7455 2.00000 149 -5.5215 2.00000 150 -5.5196 2.00000 151 -5.3789 2.00000 152 -5.3123 2.00000 153 -5.2733 2.00000 154 -5.2667 2.00000 155 -4.9397 2.00000 156 -4.8516 2.00000 157 -4.8377 2.00000 158 -4.6701 2.00000 159 -4.6238 2.00000 160 -4.5330 2.00000 161 -4.5142 2.00000 162 -4.4096 2.00000 163 -4.4094 2.00000 164 -4.2885 2.00000 165 -4.1808 2.00000 166 -4.1664 2.00000 167 -4.0718 2.00000 168 -3.9996 2.00000 169 -3.9085 2.00000 170 -3.7340 2.00000 171 -3.6320 2.00000 172 -3.6137 2.00000 173 -3.5062 2.00000 174 -3.4997 2.00000 175 -3.4732 2.00000 176 -3.4663 2.00000 177 -3.4462 2.00000 178 -3.3744 2.00000 179 -3.3537 2.00000 180 -3.3146 2.00000 181 -3.2999 2.00000 182 -3.2370 2.00000 183 -3.2333 2.00000 184 -3.2054 2.00000 185 -3.1975 2.00000 186 -3.1673 2.00000 187 -3.1234 2.00000 188 -3.0887 2.00000 189 -3.0663 2.00000 190 -3.0264 2.00000 191 -2.9873 2.00000 192 -2.9819 2.00000 193 -2.9611 2.00000 194 -2.9565 2.00000 195 -2.9075 2.00000 196 -2.8849 2.00000 197 -2.8461 2.00000 198 -2.8239 2.00000 199 -2.7906 2.00000 200 -2.7647 2.00000 201 -2.7334 2.00000 202 -2.6353 2.00000 203 -2.5958 2.00000 204 -2.5810 2.00000 205 -2.5446 2.00000 206 -2.5441 2.00000 207 -2.5176 2.00000 208 -2.4586 2.00000 209 -2.4121 2.00000 210 -2.4085 2.00000 211 -2.4034 2.00000 212 -2.2928 2.00000 213 -2.2818 2.00000 214 -2.2798 2.00000 215 -2.2667 2.00000 216 -2.2434 2.00000 217 -2.2400 2.00000 218 -2.1413 2.00000 219 -2.0800 2.00000 220 -2.0615 2.00000 221 -2.0420 2.00000 222 -2.0271 2.00000 223 -2.0093 2.00000 224 -1.8074 2.00000 225 -1.7703 2.00000 226 -1.7699 2.00000 227 -1.7651 2.00000 228 -1.7015 2.00000 229 -1.6383 2.00000 230 -1.6096 2.00000 231 -1.5868 2.00000 232 -1.5699 2.00000 233 -1.5437 2.00000 234 -1.5331 2.00000 235 -1.4664 2.00000 236 -1.4567 2.00000 237 -1.4234 2.00000 238 -1.3939 2.00000 239 -1.3521 2.00000 240 -1.3385 2.00000 241 -1.3284 2.00000 242 -1.3135 2.00000 243 -1.2401 2.00000 244 -1.2027 2.00000 245 -1.1974 2.00000 246 -1.1265 2.00000 247 -1.1057 2.00000 248 -1.1010 2.00000 249 -1.0623 2.00000 250 -1.0379 2.00000 251 -1.0217 2.00000 252 -0.9958 2.00000 253 -0.9955 2.00000 254 -0.9653 2.00000 255 -0.9486 2.00000 256 -0.9348 2.00000 257 -0.8994 2.00000 258 -0.8771 2.00000 259 -0.8691 2.00000 260 -0.8670 2.00000 261 -0.8651 2.00000 262 -0.8632 2.00000 263 -0.8220 2.00000 264 -0.7955 2.00000 265 -0.7604 2.00000 266 -0.7544 2.00000 267 -0.7513 2.00000 268 -0.7289 2.00000 269 -0.7007 2.00000 270 -0.6994 2.00000 271 -0.6950 2.00000 272 -0.6909 2.00000 273 -0.6634 2.00000 274 -0.6477 2.00000 275 -0.5762 2.00000 276 -0.5676 2.00000 277 -0.5635 2.00000 278 -0.5531 2.00000 279 -0.4896 2.00000 280 -0.4681 2.00000 281 4.5514 0.00000 282 5.4595 0.00000 283 5.8378 0.00000 284 6.1976 0.00000 285 6.2626 0.00000 286 6.5088 0.00000 287 6.5952 0.00000 288 6.6575 0.00000 289 6.6716 0.00000 290 6.6849 0.00000 291 7.0670 0.00000 292 7.0771 0.00000 293 7.0885 0.00000 294 7.2141 0.00000 295 7.2884 0.00000 296 7.3668 0.00000 297 7.4314 0.00000 298 7.4612 0.00000 299 7.5624 0.00000 300 7.6119 0.00000 301 7.6706 0.00000 302 7.7248 0.00000 303 7.7257 0.00000 304 7.8081 0.00000 305 7.8158 0.00000 306 7.8551 0.00000 307 7.9513 0.00000 308 7.9624 0.00000 309 7.9772 0.00000 310 7.9794 0.00000 311 8.0351 0.00000 312 8.0988 0.00000 313 8.1024 0.00000 314 8.1196 0.00000 315 8.1825 0.00000 316 8.2233 0.00000 317 8.2487 0.00000 318 8.2628 0.00000 319 8.2691 0.00000 320 8.2823 0.00000 321 8.3009 0.00000 322 8.3227 0.00000 323 8.4163 0.00000 324 8.4519 0.00000 325 8.4532 0.00000 326 8.4896 0.00000 327 8.5194 0.00000 328 8.5291 0.00000 329 8.5536 0.00000 330 8.6679 0.00000 331 8.7078 0.00000 332 8.7138 0.00000 333 8.7341 0.00000 334 8.7566 0.00000 335 8.8347 0.00000 336 8.8397 0.00000 337 8.8586 0.00000 338 8.9214 0.00000 339 8.9218 0.00000 340 8.9600 0.00000 341 8.9696 0.00000 342 8.9711 0.00000 343 9.0360 0.00000 344 9.0385 0.00000 345 9.0827 0.00000 346 9.0998 0.00000 347 9.1329 0.00000 348 9.1923 0.00000 349 9.2156 0.00000 350 9.2390 0.00000 351 9.2557 0.00000 352 9.2884 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9134 2.00000 2 -27.9134 2.00000 3 -27.6431 2.00000 4 -27.6431 2.00000 5 -27.5676 2.00000 6 -27.5676 2.00000 7 -27.5603 2.00000 8 -27.5603 2.00000 9 -23.3428 2.00000 10 -23.3345 2.00000 11 -23.2762 2.00000 12 -23.2711 2.00000 13 -23.1362 2.00000 14 -23.1276 2.00000 15 -23.0733 2.00000 16 -23.0684 2.00000 17 -20.6199 2.00000 18 -20.6096 2.00000 19 -20.3721 2.00000 20 -20.3567 2.00000 21 -19.7832 2.00000 22 -19.7830 2.00000 23 -19.7073 2.00000 24 -19.6996 2.00000 25 -19.6879 2.00000 26 -19.6827 2.00000 27 -19.6692 2.00000 28 -19.6597 2.00000 29 -19.6591 2.00000 30 -19.6318 2.00000 31 -19.6229 2.00000 32 -19.6026 2.00000 33 -19.5535 2.00000 34 -19.5461 2.00000 35 -19.4263 2.00000 36 -19.4168 2.00000 37 -19.3289 2.00000 38 -19.3186 2.00000 39 -19.1592 2.00000 40 -19.1390 2.00000 41 -19.1092 2.00000 42 -19.1054 2.00000 43 -19.0860 2.00000 44 -19.0628 2.00000 45 -19.0380 2.00000 46 -19.0348 2.00000 47 -19.0169 2.00000 48 -19.0078 2.00000 49 -19.0021 2.00000 50 -18.9838 2.00000 51 -18.9788 2.00000 52 -18.9653 2.00000 53 -18.9539 2.00000 54 -18.9150 2.00000 55 -18.8978 2.00000 56 -18.8917 2.00000 57 -18.8615 2.00000 58 -18.8612 2.00000 59 -18.7954 2.00000 60 -18.7834 2.00000 61 -18.7443 2.00000 62 -18.7338 2.00000 63 -13.3801 2.00000 64 -13.3798 2.00000 65 -12.9860 2.00000 66 -12.9846 2.00000 67 -12.9638 2.00000 68 -12.9630 2.00000 69 -12.8341 2.00000 70 -12.8328 2.00000 71 -11.4460 2.00000 72 -11.4453 2.00000 73 -11.4200 2.00000 74 -11.4188 2.00000 75 -11.3864 2.00000 76 -11.3861 2.00000 77 -11.1808 2.00000 78 -11.1805 2.00000 79 -11.1737 2.00000 80 -11.1736 2.00000 81 -11.1557 2.00000 82 -11.1545 2.00000 83 -11.1462 2.00000 84 -11.1448 2.00000 85 -11.1125 2.00000 86 -11.1124 2.00000 87 -11.0820 2.00000 88 -11.0819 2.00000 89 -11.0723 2.00000 90 -11.0715 2.00000 91 -11.0662 2.00000 92 -11.0657 2.00000 93 -11.0507 2.00000 94 -11.0506 2.00000 95 -9.4057 2.00000 96 -9.3371 2.00000 97 -9.1726 2.00000 98 -9.1072 2.00000 99 -8.9709 2.00000 100 -8.9012 2.00000 101 -8.7597 2.00000 102 -8.7177 2.00000 103 -8.4583 2.00000 104 -8.4374 2.00000 105 -8.3939 2.00000 106 -8.3598 2.00000 107 -7.7647 2.00000 108 -7.7619 2.00000 109 -7.7529 2.00000 110 -7.6868 2.00000 111 -7.6136 2.00000 112 -7.5905 2.00000 113 -7.5638 2.00000 114 -7.5267 2.00000 115 -7.4944 2.00000 116 -7.4831 2.00000 117 -7.4658 2.00000 118 -7.4397 2.00000 119 -7.4231 2.00000 120 -7.4003 2.00000 121 -7.3584 2.00000 122 -7.3203 2.00000 123 -7.2696 2.00000 124 -7.2280 2.00000 125 -6.9742 2.00000 126 -6.9567 2.00000 127 -6.9011 2.00000 128 -6.9003 2.00000 129 -6.6458 2.00000 130 -6.6455 2.00000 131 -6.6236 2.00000 132 -6.6083 2.00000 133 -6.5223 2.00000 134 -6.5207 2.00000 135 -6.4694 2.00000 136 -6.4022 2.00000 137 -6.3873 2.00000 138 -6.3630 2.00000 139 -6.2267 2.00000 140 -6.2134 2.00000 141 -6.1906 2.00000 142 -6.1692 2.00000 143 -6.1134 2.00000 144 -6.1123 2.00000 145 -6.0043 2.00000 146 -5.9616 2.00000 147 -5.7927 2.00000 148 -5.7576 2.00000 149 -5.5172 2.00000 150 -5.5136 2.00000 151 -5.3811 2.00000 152 -5.3035 2.00000 153 -5.2822 2.00000 154 -5.2753 2.00000 155 -4.8934 2.00000 156 -4.8931 2.00000 157 -4.7875 2.00000 158 -4.7252 2.00000 159 -4.6359 2.00000 160 -4.5179 2.00000 161 -4.4840 2.00000 162 -4.4420 2.00000 163 -4.4140 2.00000 164 -4.2633 2.00000 165 -4.1956 2.00000 166 -4.1756 2.00000 167 -4.0606 2.00000 168 -4.0103 2.00000 169 -3.9205 2.00000 170 -3.7437 2.00000 171 -3.6066 2.00000 172 -3.5784 2.00000 173 -3.5368 2.00000 174 -3.5282 2.00000 175 -3.4713 2.00000 176 -3.4544 2.00000 177 -3.4227 2.00000 178 -3.4080 2.00000 179 -3.3584 2.00000 180 -3.3573 2.00000 181 -3.2669 2.00000 182 -3.2425 2.00000 183 -3.2018 2.00000 184 -3.1929 2.00000 185 -3.1582 2.00000 186 -3.1511 2.00000 187 -3.1285 2.00000 188 -3.1197 2.00000 189 -3.0766 2.00000 190 -3.0575 2.00000 191 -2.9982 2.00000 192 -2.9739 2.00000 193 -2.9488 2.00000 194 -2.9411 2.00000 195 -2.9084 2.00000 196 -2.8911 2.00000 197 -2.8821 2.00000 198 -2.8497 2.00000 199 -2.7996 2.00000 200 -2.7469 2.00000 201 -2.6759 2.00000 202 -2.6723 2.00000 203 -2.5791 2.00000 204 -2.5749 2.00000 205 -2.5524 2.00000 206 -2.5433 2.00000 207 -2.4755 2.00000 208 -2.4605 2.00000 209 -2.4279 2.00000 210 -2.3991 2.00000 211 -2.3331 2.00000 212 -2.3114 2.00000 213 -2.2977 2.00000 214 -2.2827 2.00000 215 -2.2818 2.00000 216 -2.2634 2.00000 217 -2.1942 2.00000 218 -2.1857 2.00000 219 -2.0706 2.00000 220 -2.0607 2.00000 221 -2.0552 2.00000 222 -2.0423 2.00000 223 -1.9705 2.00000 224 -1.8332 2.00000 225 -1.7918 2.00000 226 -1.7659 2.00000 227 -1.7341 2.00000 228 -1.7280 2.00000 229 -1.6186 2.00000 230 -1.6146 2.00000 231 -1.5740 2.00000 232 -1.5661 2.00000 233 -1.5638 2.00000 234 -1.5071 2.00000 235 -1.4768 2.00000 236 -1.4751 2.00000 237 -1.4116 2.00000 238 -1.4112 2.00000 239 -1.3509 2.00000 240 -1.3396 2.00000 241 -1.3231 2.00000 242 -1.3153 2.00000 243 -1.2356 2.00000 244 -1.2352 2.00000 245 -1.1878 2.00000 246 -1.1294 2.00000 247 -1.1026 2.00000 248 -1.0910 2.00000 249 -1.0433 2.00000 250 -1.0261 2.00000 251 -1.0209 2.00000 252 -1.0077 2.00000 253 -0.9943 2.00000 254 -0.9787 2.00000 255 -0.9444 2.00000 256 -0.9430 2.00000 257 -0.9047 2.00000 258 -0.8878 2.00000 259 -0.8830 2.00000 260 -0.8739 2.00000 261 -0.8562 2.00000 262 -0.8311 2.00000 263 -0.7970 2.00000 264 -0.7789 2.00000 265 -0.7586 2.00000 266 -0.7583 2.00000 267 -0.7460 2.00000 268 -0.7451 2.00000 269 -0.7218 2.00000 270 -0.7052 2.00000 271 -0.6912 2.00000 272 -0.6856 2.00000 273 -0.6661 2.00000 274 -0.6606 2.00000 275 -0.6055 2.00000 276 -0.5683 2.00000 277 -0.5596 2.00000 278 -0.5141 2.00000 279 -0.4991 2.00000 280 -0.4776 2.00000 281 4.8825 0.00000 282 5.0066 0.00000 283 5.9196 0.00000 284 6.0642 0.00000 285 6.2802 0.00000 286 6.4101 0.00000 287 6.5426 0.00000 288 6.6755 0.00000 289 6.7466 0.00000 290 6.9608 0.00000 291 6.9879 0.00000 292 7.0705 0.00000 293 7.2151 0.00000 294 7.2572 0.00000 295 7.3390 0.00000 296 7.3532 0.00000 297 7.4032 0.00000 298 7.5280 0.00000 299 7.5643 0.00000 300 7.6214 0.00000 301 7.6372 0.00000 302 7.6871 0.00000 303 7.7355 0.00000 304 7.7975 0.00000 305 7.8156 0.00000 306 7.8256 0.00000 307 7.8756 0.00000 308 7.9301 0.00000 309 7.9791 0.00000 310 8.0009 0.00000 311 8.0153 0.00000 312 8.0674 0.00000 313 8.0845 0.00000 314 8.1527 0.00000 315 8.1666 0.00000 316 8.1877 0.00000 317 8.2006 0.00000 318 8.2354 0.00000 319 8.2600 0.00000 320 8.2703 0.00000 321 8.3339 0.00000 322 8.3458 0.00000 323 8.4130 0.00000 324 8.4538 0.00000 325 8.4891 0.00000 326 8.5288 0.00000 327 8.5535 0.00000 328 8.5841 0.00000 329 8.6392 0.00000 330 8.6464 0.00000 331 8.6906 0.00000 332 8.7171 0.00000 333 8.7517 0.00000 334 8.7658 0.00000 335 8.7869 0.00000 336 8.8093 0.00000 337 8.8668 0.00000 338 8.8803 0.00000 339 8.8981 0.00000 340 8.9126 0.00000 341 8.9199 0.00000 342 8.9624 0.00000 343 8.9832 0.00000 344 9.0686 0.00000 345 9.1149 0.00000 346 9.1173 0.00000 347 9.1323 0.00000 348 9.1811 0.00000 349 9.2400 0.00000 350 9.2491 0.00000 351 9.3059 0.00000 352 9.3110 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9134 2.00000 2 -27.9134 2.00000 3 -27.6432 2.00000 4 -27.6431 2.00000 5 -27.5677 2.00000 6 -27.5676 2.00000 7 -27.5603 2.00000 8 -27.5603 2.00000 9 -23.3418 2.00000 10 -23.3354 2.00000 11 -23.2773 2.00000 12 -23.2701 2.00000 13 -23.1369 2.00000 14 -23.1270 2.00000 15 -23.0727 2.00000 16 -23.0691 2.00000 17 -20.6199 2.00000 18 -20.6097 2.00000 19 -20.3720 2.00000 20 -20.3567 2.00000 21 -19.7830 2.00000 22 -19.7829 2.00000 23 -19.7026 2.00000 24 -19.6997 2.00000 25 -19.6913 2.00000 26 -19.6893 2.00000 27 -19.6744 2.00000 28 -19.6631 2.00000 29 -19.6436 2.00000 30 -19.6271 2.00000 31 -19.6223 2.00000 32 -19.6103 2.00000 33 -19.5603 2.00000 34 -19.5388 2.00000 35 -19.4267 2.00000 36 -19.4170 2.00000 37 -19.3281 2.00000 38 -19.3195 2.00000 39 -19.1576 2.00000 40 -19.1446 2.00000 41 -19.1144 2.00000 42 -19.0983 2.00000 43 -19.0866 2.00000 44 -19.0501 2.00000 45 -19.0464 2.00000 46 -19.0386 2.00000 47 -19.0135 2.00000 48 -19.0066 2.00000 49 -18.9988 2.00000 50 -18.9918 2.00000 51 -18.9737 2.00000 52 -18.9719 2.00000 53 -18.9516 2.00000 54 -18.9144 2.00000 55 -18.8957 2.00000 56 -18.8932 2.00000 57 -18.8629 2.00000 58 -18.8606 2.00000 59 -18.7943 2.00000 60 -18.7843 2.00000 61 -18.7453 2.00000 62 -18.7331 2.00000 63 -13.3807 2.00000 64 -13.3792 2.00000 65 -12.9874 2.00000 66 -12.9833 2.00000 67 -12.9645 2.00000 68 -12.9620 2.00000 69 -12.8346 2.00000 70 -12.8322 2.00000 71 -11.4464 2.00000 72 -11.4451 2.00000 73 -11.4197 2.00000 74 -11.4191 2.00000 75 -11.3862 2.00000 76 -11.3862 2.00000 77 -11.1827 2.00000 78 -11.1779 2.00000 79 -11.1723 2.00000 80 -11.1721 2.00000 81 -11.1618 2.00000 82 -11.1522 2.00000 83 -11.1506 2.00000 84 -11.1400 2.00000 85 -11.1148 2.00000 86 -11.1120 2.00000 87 -11.0829 2.00000 88 -11.0802 2.00000 89 -11.0734 2.00000 90 -11.0703 2.00000 91 -11.0703 2.00000 92 -11.0614 2.00000 93 -11.0518 2.00000 94 -11.0502 2.00000 95 -9.4424 2.00000 96 -9.2455 2.00000 97 -9.1898 2.00000 98 -9.0655 2.00000 99 -9.0590 2.00000 100 -8.8897 2.00000 101 -8.8533 2.00000 102 -8.6124 2.00000 103 -8.4591 2.00000 104 -8.4453 2.00000 105 -8.3959 2.00000 106 -8.3585 2.00000 107 -7.7660 2.00000 108 -7.7618 2.00000 109 -7.7509 2.00000 110 -7.6996 2.00000 111 -7.5960 2.00000 112 -7.5563 2.00000 113 -7.5464 2.00000 114 -7.5460 2.00000 115 -7.5152 2.00000 116 -7.4825 2.00000 117 -7.4615 2.00000 118 -7.4589 2.00000 119 -7.4088 2.00000 120 -7.4004 2.00000 121 -7.3809 2.00000 122 -7.3387 2.00000 123 -7.2848 2.00000 124 -7.2189 2.00000 125 -6.9824 2.00000 126 -6.9048 2.00000 127 -6.9021 2.00000 128 -6.8763 2.00000 129 -6.7402 2.00000 130 -6.6935 2.00000 131 -6.5690 2.00000 132 -6.5569 2.00000 133 -6.5446 2.00000 134 -6.4786 2.00000 135 -6.4613 2.00000 136 -6.4071 2.00000 137 -6.4025 2.00000 138 -6.3784 2.00000 139 -6.2483 2.00000 140 -6.1987 2.00000 141 -6.1867 2.00000 142 -6.1589 2.00000 143 -6.1243 2.00000 144 -6.1063 2.00000 145 -6.0176 2.00000 146 -5.9457 2.00000 147 -5.7823 2.00000 148 -5.7704 2.00000 149 -5.5161 2.00000 150 -5.5056 2.00000 151 -5.3810 2.00000 152 -5.3346 2.00000 153 -5.3020 2.00000 154 -5.2267 2.00000 155 -4.9165 2.00000 156 -4.8705 2.00000 157 -4.7510 2.00000 158 -4.7228 2.00000 159 -4.6884 2.00000 160 -4.5089 2.00000 161 -4.4847 2.00000 162 -4.4654 2.00000 163 -4.3938 2.00000 164 -4.2512 2.00000 165 -4.1964 2.00000 166 -4.1956 2.00000 167 -4.0697 2.00000 168 -3.9936 2.00000 169 -3.9260 2.00000 170 -3.7266 2.00000 171 -3.6228 2.00000 172 -3.6174 2.00000 173 -3.5631 2.00000 174 -3.4816 2.00000 175 -3.4729 2.00000 176 -3.4423 2.00000 177 -3.4307 2.00000 178 -3.4166 2.00000 179 -3.3833 2.00000 180 -3.3429 2.00000 181 -3.2552 2.00000 182 -3.2410 2.00000 183 -3.2211 2.00000 184 -3.1965 2.00000 185 -3.1898 2.00000 186 -3.1172 2.00000 187 -3.1076 2.00000 188 -3.0971 2.00000 189 -3.0683 2.00000 190 -3.0654 2.00000 191 -2.9811 2.00000 192 -2.9741 2.00000 193 -2.9581 2.00000 194 -2.9180 2.00000 195 -2.9014 2.00000 196 -2.8939 2.00000 197 -2.8717 2.00000 198 -2.8715 2.00000 199 -2.7664 2.00000 200 -2.7578 2.00000 201 -2.6853 2.00000 202 -2.5978 2.00000 203 -2.5863 2.00000 204 -2.5800 2.00000 205 -2.5591 2.00000 206 -2.5546 2.00000 207 -2.5508 2.00000 208 -2.4384 2.00000 209 -2.4289 2.00000 210 -2.3911 2.00000 211 -2.3603 2.00000 212 -2.3276 2.00000 213 -2.3048 2.00000 214 -2.2744 2.00000 215 -2.2578 2.00000 216 -2.2515 2.00000 217 -2.2086 2.00000 218 -2.1721 2.00000 219 -2.1000 2.00000 220 -2.0580 2.00000 221 -2.0416 2.00000 222 -2.0141 2.00000 223 -2.0085 2.00000 224 -1.8156 2.00000 225 -1.8120 2.00000 226 -1.7799 2.00000 227 -1.7321 2.00000 228 -1.7060 2.00000 229 -1.6345 2.00000 230 -1.6009 2.00000 231 -1.5808 2.00000 232 -1.5705 2.00000 233 -1.5279 2.00000 234 -1.5188 2.00000 235 -1.4756 2.00000 236 -1.4675 2.00000 237 -1.4411 2.00000 238 -1.3935 2.00000 239 -1.3577 2.00000 240 -1.3464 2.00000 241 -1.3228 2.00000 242 -1.3101 2.00000 243 -1.2917 2.00000 244 -1.2213 2.00000 245 -1.1965 2.00000 246 -1.1223 2.00000 247 -1.0826 2.00000 248 -1.0820 2.00000 249 -1.0335 2.00000 250 -1.0192 2.00000 251 -1.0189 2.00000 252 -1.0159 2.00000 253 -0.9932 2.00000 254 -0.9923 2.00000 255 -0.9497 2.00000 256 -0.9037 2.00000 257 -0.9006 2.00000 258 -0.8907 2.00000 259 -0.8900 2.00000 260 -0.8663 2.00000 261 -0.8211 2.00000 262 -0.8118 2.00000 263 -0.8100 2.00000 264 -0.8053 2.00000 265 -0.7874 2.00000 266 -0.7602 2.00000 267 -0.7597 2.00000 268 -0.7585 2.00000 269 -0.7280 2.00000 270 -0.7080 2.00000 271 -0.6846 2.00000 272 -0.6747 2.00000 273 -0.6685 2.00000 274 -0.6548 2.00000 275 -0.5994 2.00000 276 -0.5896 2.00000 277 -0.5578 2.00000 278 -0.5266 2.00000 279 -0.4816 2.00000 280 -0.4693 2.00000 281 5.0271 0.00000 282 5.2112 0.00000 283 5.3190 0.00000 284 6.1039 0.00000 285 6.2572 0.00000 286 6.4917 0.00000 287 6.5992 0.00000 288 6.6549 0.00000 289 6.7934 0.00000 290 6.8357 0.00000 291 7.1147 0.00000 292 7.1294 0.00000 293 7.2326 0.00000 294 7.2646 0.00000 295 7.3531 0.00000 296 7.4437 0.00000 297 7.5327 0.00000 298 7.5361 0.00000 299 7.5430 0.00000 300 7.6007 0.00000 301 7.6147 0.00000 302 7.7004 0.00000 303 7.7549 0.00000 304 7.8125 0.00000 305 7.8261 0.00000 306 7.8305 0.00000 307 7.8506 0.00000 308 7.9196 0.00000 309 7.9267 0.00000 310 7.9715 0.00000 311 7.9910 0.00000 312 8.0351 0.00000 313 8.0937 0.00000 314 8.1012 0.00000 315 8.1240 0.00000 316 8.2037 0.00000 317 8.2693 0.00000 318 8.2710 0.00000 319 8.2804 0.00000 320 8.3033 0.00000 321 8.3258 0.00000 322 8.3916 0.00000 323 8.4300 0.00000 324 8.4318 0.00000 325 8.4544 0.00000 326 8.5021 0.00000 327 8.5381 0.00000 328 8.5717 0.00000 329 8.6058 0.00000 330 8.6207 0.00000 331 8.6428 0.00000 332 8.6876 0.00000 333 8.7605 0.00000 334 8.7699 0.00000 335 8.7758 0.00000 336 8.8156 0.00000 337 8.8224 0.00000 338 8.8351 0.00000 339 8.8458 0.00000 340 8.9394 0.00000 341 8.9669 0.00000 342 8.9997 0.00000 343 9.0346 0.00000 344 9.0349 0.00000 345 9.0590 0.00000 346 9.0700 0.00000 347 9.1238 0.00000 348 9.2120 0.00000 349 9.2545 0.00000 350 9.2715 0.00000 351 9.3042 0.00000 352 9.3137 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9134 2.00000 2 -27.9134 2.00000 3 -27.6432 2.00000 4 -27.6431 2.00000 5 -27.5676 2.00000 6 -27.5676 2.00000 7 -27.5604 2.00000 8 -27.5603 2.00000 9 -23.3433 2.00000 10 -23.3330 2.00000 11 -23.2749 2.00000 12 -23.2720 2.00000 13 -23.1360 2.00000 14 -23.1286 2.00000 15 -23.0741 2.00000 16 -23.0678 2.00000 17 -20.6151 2.00000 18 -20.6144 2.00000 19 -20.3670 2.00000 20 -20.3619 2.00000 21 -19.7889 2.00000 22 -19.7798 2.00000 23 -19.7425 2.00000 24 -19.6899 2.00000 25 -19.6888 2.00000 26 -19.6671 2.00000 27 -19.6552 2.00000 28 -19.6539 2.00000 29 -19.6490 2.00000 30 -19.6473 2.00000 31 -19.6274 2.00000 32 -19.5798 2.00000 33 -19.5572 2.00000 34 -19.5530 2.00000 35 -19.4639 2.00000 36 -19.3750 2.00000 37 -19.3554 2.00000 38 -19.2877 2.00000 39 -19.1552 2.00000 40 -19.1314 2.00000 41 -19.1139 2.00000 42 -19.1082 2.00000 43 -19.0872 2.00000 44 -19.0548 2.00000 45 -19.0440 2.00000 46 -19.0434 2.00000 47 -19.0169 2.00000 48 -19.0067 2.00000 49 -19.0038 2.00000 50 -18.9875 2.00000 51 -18.9833 2.00000 52 -18.9623 2.00000 53 -18.9570 2.00000 54 -18.9143 2.00000 55 -18.8971 2.00000 56 -18.8951 2.00000 57 -18.8651 2.00000 58 -18.8598 2.00000 59 -18.7956 2.00000 60 -18.7818 2.00000 61 -18.7429 2.00000 62 -18.7338 2.00000 63 -13.3844 2.00000 64 -13.3843 2.00000 65 -12.9850 2.00000 66 -12.9813 2.00000 67 -12.9581 2.00000 68 -12.9580 2.00000 69 -12.8343 2.00000 70 -12.8324 2.00000 71 -11.4475 2.00000 72 -11.4464 2.00000 73 -11.4205 2.00000 74 -11.4188 2.00000 75 -11.3906 2.00000 76 -11.3901 2.00000 77 -11.1826 2.00000 78 -11.1755 2.00000 79 -11.1726 2.00000 80 -11.1710 2.00000 81 -11.1598 2.00000 82 -11.1523 2.00000 83 -11.1519 2.00000 84 -11.1398 2.00000 85 -11.1134 2.00000 86 -11.1124 2.00000 87 -11.0824 2.00000 88 -11.0803 2.00000 89 -11.0737 2.00000 90 -11.0712 2.00000 91 -11.0687 2.00000 92 -11.0629 2.00000 93 -11.0517 2.00000 94 -11.0495 2.00000 95 -9.3388 2.00000 96 -9.2238 2.00000 97 -9.1361 2.00000 98 -9.1079 2.00000 99 -8.9839 2.00000 100 -8.9593 2.00000 101 -8.9051 2.00000 102 -8.8067 2.00000 103 -8.4503 2.00000 104 -8.4455 2.00000 105 -8.3902 2.00000 106 -8.3791 2.00000 107 -7.7550 2.00000 108 -7.7540 2.00000 109 -7.7433 2.00000 110 -7.7166 2.00000 111 -7.6162 2.00000 112 -7.5821 2.00000 113 -7.5556 2.00000 114 -7.5107 2.00000 115 -7.5041 2.00000 116 -7.4755 2.00000 117 -7.4652 2.00000 118 -7.4358 2.00000 119 -7.4285 2.00000 120 -7.3858 2.00000 121 -7.3377 2.00000 122 -7.2992 2.00000 123 -7.2963 2.00000 124 -7.2227 2.00000 125 -6.9958 2.00000 126 -6.9700 2.00000 127 -6.8477 2.00000 128 -6.7972 2.00000 129 -6.7011 2.00000 130 -6.6805 2.00000 131 -6.5933 2.00000 132 -6.5691 2.00000 133 -6.5312 2.00000 134 -6.4718 2.00000 135 -6.4454 2.00000 136 -6.3876 2.00000 137 -6.3383 2.00000 138 -6.3158 2.00000 139 -6.3013 2.00000 140 -6.2892 2.00000 141 -6.2723 2.00000 142 -6.1578 2.00000 143 -6.1357 2.00000 144 -6.1347 2.00000 145 -5.9781 2.00000 146 -5.9725 2.00000 147 -5.8023 2.00000 148 -5.7334 2.00000 149 -5.5365 2.00000 150 -5.5210 2.00000 151 -5.3921 2.00000 152 -5.2937 2.00000 153 -5.2420 2.00000 154 -5.2322 2.00000 155 -4.9587 2.00000 156 -4.8793 2.00000 157 -4.8013 2.00000 158 -4.6836 2.00000 159 -4.6368 2.00000 160 -4.5705 2.00000 161 -4.4826 2.00000 162 -4.4162 2.00000 163 -4.3928 2.00000 164 -4.2522 2.00000 165 -4.2168 2.00000 166 -4.1696 2.00000 167 -4.0811 2.00000 168 -3.9705 2.00000 169 -3.8904 2.00000 170 -3.8202 2.00000 171 -3.6362 2.00000 172 -3.5690 2.00000 173 -3.5486 2.00000 174 -3.5339 2.00000 175 -3.4785 2.00000 176 -3.4208 2.00000 177 -3.4176 2.00000 178 -3.3983 2.00000 179 -3.3914 2.00000 180 -3.3486 2.00000 181 -3.2063 2.00000 182 -3.1871 2.00000 183 -3.1748 2.00000 184 -3.1616 2.00000 185 -3.1521 2.00000 186 -3.1250 2.00000 187 -3.0941 2.00000 188 -3.0940 2.00000 189 -3.0706 2.00000 190 -3.0674 2.00000 191 -3.0461 2.00000 192 -2.9944 2.00000 193 -2.9900 2.00000 194 -2.9597 2.00000 195 -2.9034 2.00000 196 -2.8623 2.00000 197 -2.8288 2.00000 198 -2.8184 2.00000 199 -2.8163 2.00000 200 -2.7544 2.00000 201 -2.6925 2.00000 202 -2.6625 2.00000 203 -2.6211 2.00000 204 -2.6169 2.00000 205 -2.5850 2.00000 206 -2.5582 2.00000 207 -2.5257 2.00000 208 -2.5173 2.00000 209 -2.4434 2.00000 210 -2.4415 2.00000 211 -2.4085 2.00000 212 -2.3757 2.00000 213 -2.2562 2.00000 214 -2.2316 2.00000 215 -2.2223 2.00000 216 -2.2075 2.00000 217 -2.1829 2.00000 218 -2.1233 2.00000 219 -2.0647 2.00000 220 -2.0574 2.00000 221 -1.9930 2.00000 222 -1.9869 2.00000 223 -1.8559 2.00000 224 -1.7946 2.00000 225 -1.7885 2.00000 226 -1.7731 2.00000 227 -1.7694 2.00000 228 -1.7186 2.00000 229 -1.6404 2.00000 230 -1.6359 2.00000 231 -1.5985 2.00000 232 -1.5589 2.00000 233 -1.5488 2.00000 234 -1.5455 2.00000 235 -1.5416 2.00000 236 -1.5114 2.00000 237 -1.4973 2.00000 238 -1.4575 2.00000 239 -1.3603 2.00000 240 -1.3225 2.00000 241 -1.3125 2.00000 242 -1.3123 2.00000 243 -1.2124 2.00000 244 -1.1960 2.00000 245 -1.1396 2.00000 246 -1.1159 2.00000 247 -1.1010 2.00000 248 -1.0966 2.00000 249 -1.0768 2.00000 250 -1.0312 2.00000 251 -1.0208 2.00000 252 -1.0147 2.00000 253 -0.9842 2.00000 254 -0.9614 2.00000 255 -0.9486 2.00000 256 -0.9441 2.00000 257 -0.9118 2.00000 258 -0.8938 2.00000 259 -0.8893 2.00000 260 -0.8686 2.00000 261 -0.8685 2.00000 262 -0.8102 2.00000 263 -0.8046 2.00000 264 -0.7998 2.00000 265 -0.7942 2.00000 266 -0.7871 2.00000 267 -0.7675 2.00000 268 -0.7631 2.00000 269 -0.7281 2.00000 270 -0.7257 2.00000 271 -0.7226 2.00000 272 -0.6952 2.00000 273 -0.6819 2.00000 274 -0.6160 2.00000 275 -0.5783 2.00000 276 -0.5643 2.00000 277 -0.5622 2.00000 278 -0.5480 2.00000 279 -0.4848 2.00000 280 -0.4617 2.00000 281 5.1054 0.00000 282 5.2151 0.00000 283 5.9280 0.00000 284 6.0610 0.00000 285 6.1536 0.00000 286 6.2165 0.00000 287 6.6163 0.00000 288 6.7108 0.00000 289 6.7626 0.00000 290 6.9553 0.00000 291 6.9754 0.00000 292 7.0433 0.00000 293 7.0689 0.00000 294 7.1033 0.00000 295 7.3302 0.00000 296 7.3540 0.00000 297 7.3966 0.00000 298 7.5218 0.00000 299 7.5290 0.00000 300 7.5625 0.00000 301 7.5859 0.00000 302 7.6294 0.00000 303 7.7051 0.00000 304 7.7608 0.00000 305 7.7725 0.00000 306 7.7980 0.00000 307 7.8844 0.00000 308 7.9165 0.00000 309 7.9790 0.00000 310 8.0125 0.00000 311 8.0574 0.00000 312 8.0623 0.00000 313 8.0787 0.00000 314 8.1121 0.00000 315 8.1178 0.00000 316 8.1651 0.00000 317 8.1839 0.00000 318 8.2338 0.00000 319 8.2794 0.00000 320 8.3838 0.00000 321 8.4071 0.00000 322 8.4126 0.00000 323 8.4486 0.00000 324 8.4970 0.00000 325 8.5275 0.00000 326 8.5752 0.00000 327 8.5761 0.00000 328 8.5766 0.00000 329 8.6000 0.00000 330 8.6814 0.00000 331 8.7293 0.00000 332 8.7449 0.00000 333 8.7600 0.00000 334 8.7604 0.00000 335 8.8485 0.00000 336 8.8714 0.00000 337 8.8879 0.00000 338 8.9036 0.00000 339 8.9160 0.00000 340 8.9406 0.00000 341 9.0073 0.00000 342 9.0077 0.00000 343 9.0089 0.00000 344 9.1185 0.00000 345 9.1296 0.00000 346 9.1488 0.00000 347 9.1626 0.00000 348 9.2056 0.00000 349 9.2293 0.00000 350 9.2515 0.00000 351 9.3184 0.00000 352 9.3206 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9134 2.00000 2 -27.9134 2.00000 3 -27.6431 2.00000 4 -27.6431 2.00000 5 -27.5676 2.00000 6 -27.5676 2.00000 7 -27.5603 2.00000 8 -27.5603 2.00000 9 -23.3424 2.00000 10 -23.3340 2.00000 11 -23.2760 2.00000 12 -23.2710 2.00000 13 -23.1367 2.00000 14 -23.1280 2.00000 15 -23.0736 2.00000 16 -23.0686 2.00000 17 -20.6153 2.00000 18 -20.6146 2.00000 19 -20.3671 2.00000 20 -20.3620 2.00000 21 -19.7887 2.00000 22 -19.7845 2.00000 23 -19.7291 2.00000 24 -19.6910 2.00000 25 -19.6877 2.00000 26 -19.6848 2.00000 27 -19.6612 2.00000 28 -19.6588 2.00000 29 -19.6411 2.00000 30 -19.6388 2.00000 31 -19.6189 2.00000 32 -19.5909 2.00000 33 -19.5550 2.00000 34 -19.5518 2.00000 35 -19.4618 2.00000 36 -19.3760 2.00000 37 -19.3564 2.00000 38 -19.2863 2.00000 39 -19.1546 2.00000 40 -19.1380 2.00000 41 -19.1120 2.00000 42 -19.1087 2.00000 43 -19.0846 2.00000 44 -19.0546 2.00000 45 -19.0444 2.00000 46 -19.0433 2.00000 47 -19.0139 2.00000 48 -19.0064 2.00000 49 -19.0046 2.00000 50 -18.9929 2.00000 51 -18.9777 2.00000 52 -18.9667 2.00000 53 -18.9558 2.00000 54 -18.9135 2.00000 55 -18.8992 2.00000 56 -18.8935 2.00000 57 -18.8628 2.00000 58 -18.8623 2.00000 59 -18.7949 2.00000 60 -18.7828 2.00000 61 -18.7436 2.00000 62 -18.7333 2.00000 63 -13.3847 2.00000 64 -13.3840 2.00000 65 -12.9834 2.00000 66 -12.9831 2.00000 67 -12.9582 2.00000 68 -12.9577 2.00000 69 -12.8335 2.00000 70 -12.8330 2.00000 71 -11.4474 2.00000 72 -11.4468 2.00000 73 -11.4202 2.00000 74 -11.4191 2.00000 75 -11.3906 2.00000 76 -11.3901 2.00000 77 -11.1799 2.00000 78 -11.1796 2.00000 79 -11.1722 2.00000 80 -11.1719 2.00000 81 -11.1563 2.00000 82 -11.1552 2.00000 83 -11.1468 2.00000 84 -11.1453 2.00000 85 -11.1125 2.00000 86 -11.1123 2.00000 87 -11.0819 2.00000 88 -11.0816 2.00000 89 -11.0724 2.00000 90 -11.0720 2.00000 91 -11.0662 2.00000 92 -11.0659 2.00000 93 -11.0505 2.00000 94 -11.0502 2.00000 95 -9.3430 2.00000 96 -9.2061 2.00000 97 -9.1354 2.00000 98 -9.1120 2.00000 99 -8.9814 2.00000 100 -8.9629 2.00000 101 -8.9222 2.00000 102 -8.7984 2.00000 103 -8.4515 2.00000 104 -8.4467 2.00000 105 -8.3889 2.00000 106 -8.3767 2.00000 107 -7.7555 2.00000 108 -7.7532 2.00000 109 -7.7316 2.00000 110 -7.7267 2.00000 111 -7.6086 2.00000 112 -7.5966 2.00000 113 -7.5593 2.00000 114 -7.5106 2.00000 115 -7.4997 2.00000 116 -7.4532 2.00000 117 -7.4519 2.00000 118 -7.4443 2.00000 119 -7.4160 2.00000 120 -7.4068 2.00000 121 -7.3537 2.00000 122 -7.3095 2.00000 123 -7.2981 2.00000 124 -7.2119 2.00000 125 -7.0159 2.00000 126 -6.9750 2.00000 127 -6.8426 2.00000 128 -6.7960 2.00000 129 -6.6836 2.00000 130 -6.6298 2.00000 131 -6.6101 2.00000 132 -6.6062 2.00000 133 -6.5036 2.00000 134 -6.4958 2.00000 135 -6.4570 2.00000 136 -6.3996 2.00000 137 -6.3278 2.00000 138 -6.3193 2.00000 139 -6.3157 2.00000 140 -6.2761 2.00000 141 -6.2255 2.00000 142 -6.1674 2.00000 143 -6.1577 2.00000 144 -6.1357 2.00000 145 -5.9923 2.00000 146 -5.9584 2.00000 147 -5.7817 2.00000 148 -5.7518 2.00000 149 -5.5357 2.00000 150 -5.5008 2.00000 151 -5.3920 2.00000 152 -5.2955 2.00000 153 -5.2609 2.00000 154 -5.2358 2.00000 155 -4.9219 2.00000 156 -4.9199 2.00000 157 -4.7695 2.00000 158 -4.7135 2.00000 159 -4.6512 2.00000 160 -4.5160 2.00000 161 -4.4790 2.00000 162 -4.4522 2.00000 163 -4.3989 2.00000 164 -4.2582 2.00000 165 -4.2073 2.00000 166 -4.1829 2.00000 167 -4.0764 2.00000 168 -3.9755 2.00000 169 -3.8845 2.00000 170 -3.8268 2.00000 171 -3.6367 2.00000 172 -3.5836 2.00000 173 -3.5780 2.00000 174 -3.4677 2.00000 175 -3.4622 2.00000 176 -3.4530 2.00000 177 -3.4143 2.00000 178 -3.4030 2.00000 179 -3.3918 2.00000 180 -3.3452 2.00000 181 -3.2066 2.00000 182 -3.1865 2.00000 183 -3.1678 2.00000 184 -3.1520 2.00000 185 -3.1358 2.00000 186 -3.1088 2.00000 187 -3.1058 2.00000 188 -3.0947 2.00000 189 -3.0740 2.00000 190 -3.0691 2.00000 191 -3.0680 2.00000 192 -3.0190 2.00000 193 -3.0089 2.00000 194 -2.9242 2.00000 195 -2.8729 2.00000 196 -2.8710 2.00000 197 -2.8343 2.00000 198 -2.8130 2.00000 199 -2.7776 2.00000 200 -2.7554 2.00000 201 -2.6861 2.00000 202 -2.6805 2.00000 203 -2.6553 2.00000 204 -2.6343 2.00000 205 -2.5884 2.00000 206 -2.5720 2.00000 207 -2.5449 2.00000 208 -2.5377 2.00000 209 -2.4126 2.00000 210 -2.3949 2.00000 211 -2.3916 2.00000 212 -2.3307 2.00000 213 -2.2749 2.00000 214 -2.2545 2.00000 215 -2.2441 2.00000 216 -2.2185 2.00000 217 -2.1563 2.00000 218 -2.1497 2.00000 219 -2.0639 2.00000 220 -2.0593 2.00000 221 -1.9893 2.00000 222 -1.9839 2.00000 223 -1.8629 2.00000 224 -1.7991 2.00000 225 -1.7909 2.00000 226 -1.7848 2.00000 227 -1.7654 2.00000 228 -1.7185 2.00000 229 -1.6531 2.00000 230 -1.6091 2.00000 231 -1.6081 2.00000 232 -1.5610 2.00000 233 -1.5562 2.00000 234 -1.5407 2.00000 235 -1.5165 2.00000 236 -1.5101 2.00000 237 -1.4871 2.00000 238 -1.4804 2.00000 239 -1.3424 2.00000 240 -1.3387 2.00000 241 -1.3245 2.00000 242 -1.3095 2.00000 243 -1.2125 2.00000 244 -1.2073 2.00000 245 -1.1676 2.00000 246 -1.1182 2.00000 247 -1.0791 2.00000 248 -1.0699 2.00000 249 -1.0506 2.00000 250 -1.0441 2.00000 251 -1.0355 2.00000 252 -1.0152 2.00000 253 -0.9981 2.00000 254 -0.9746 2.00000 255 -0.9328 2.00000 256 -0.9257 2.00000 257 -0.9165 2.00000 258 -0.8983 2.00000 259 -0.8782 2.00000 260 -0.8598 2.00000 261 -0.8555 2.00000 262 -0.8186 2.00000 263 -0.8166 2.00000 264 -0.7942 2.00000 265 -0.7921 2.00000 266 -0.7852 2.00000 267 -0.7741 2.00000 268 -0.7604 2.00000 269 -0.7287 2.00000 270 -0.7162 2.00000 271 -0.7127 2.00000 272 -0.7069 2.00000 273 -0.6679 2.00000 274 -0.6610 2.00000 275 -0.6059 2.00000 276 -0.5676 2.00000 277 -0.5501 2.00000 278 -0.5085 2.00000 279 -0.4906 2.00000 280 -0.4756 2.00000 281 5.2336 0.00000 282 5.3572 0.00000 283 5.6798 0.00000 284 5.7649 0.00000 285 6.3331 0.00000 286 6.3673 0.00000 287 6.4440 0.00000 288 6.5361 0.00000 289 6.8214 0.00000 290 6.8650 0.00000 291 6.9675 0.00000 292 7.1220 0.00000 293 7.1755 0.00000 294 7.3042 0.00000 295 7.3523 0.00000 296 7.3775 0.00000 297 7.3861 0.00000 298 7.4556 0.00000 299 7.4983 0.00000 300 7.6057 0.00000 301 7.6058 0.00000 302 7.6253 0.00000 303 7.7074 0.00000 304 7.8002 0.00000 305 7.8188 0.00000 306 7.8392 0.00000 307 7.9036 0.00000 308 7.9666 0.00000 309 7.9675 0.00000 310 7.9901 0.00000 311 8.0489 0.00000 312 8.0612 0.00000 313 8.0988 0.00000 314 8.1334 0.00000 315 8.1459 0.00000 316 8.1779 0.00000 317 8.1808 0.00000 318 8.2277 0.00000 319 8.2419 0.00000 320 8.2861 0.00000 321 8.3082 0.00000 322 8.3438 0.00000 323 8.4046 0.00000 324 8.4928 0.00000 325 8.5121 0.00000 326 8.5127 0.00000 327 8.5585 0.00000 328 8.5877 0.00000 329 8.6737 0.00000 330 8.6822 0.00000 331 8.7170 0.00000 332 8.7324 0.00000 333 8.7624 0.00000 334 8.8085 0.00000 335 8.8236 0.00000 336 8.8482 0.00000 337 8.8620 0.00000 338 8.8967 0.00000 339 8.9101 0.00000 340 8.9616 0.00000 341 9.0078 0.00000 342 9.0441 0.00000 343 9.0850 0.00000 344 9.0942 0.00000 345 9.1161 0.00000 346 9.1379 0.00000 347 9.2133 0.00000 348 9.2175 0.00000 349 9.2243 0.00000 350 9.3035 0.00000 351 9.3245 0.00000 352 9.3310 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9134 2.00000 2 -27.9134 2.00000 3 -27.6432 2.00000 4 -27.6431 2.00000 5 -27.5676 2.00000 6 -27.5676 2.00000 7 -27.5604 2.00000 8 -27.5603 2.00000 9 -23.3414 2.00000 10 -23.3350 2.00000 11 -23.2771 2.00000 12 -23.2699 2.00000 13 -23.1374 2.00000 14 -23.1273 2.00000 15 -23.0729 2.00000 16 -23.0693 2.00000 17 -20.6151 2.00000 18 -20.6145 2.00000 19 -20.3671 2.00000 20 -20.3620 2.00000 21 -19.7925 2.00000 22 -19.7827 2.00000 23 -19.7125 2.00000 24 -19.7007 2.00000 25 -19.6902 2.00000 26 -19.6855 2.00000 27 -19.6686 2.00000 28 -19.6625 2.00000 29 -19.6492 2.00000 30 -19.6232 2.00000 31 -19.6115 2.00000 32 -19.5972 2.00000 33 -19.5557 2.00000 34 -19.5490 2.00000 35 -19.4633 2.00000 36 -19.3773 2.00000 37 -19.3570 2.00000 38 -19.2839 2.00000 39 -19.1537 2.00000 40 -19.1427 2.00000 41 -19.1182 2.00000 42 -19.1020 2.00000 43 -19.0832 2.00000 44 -19.0522 2.00000 45 -19.0433 2.00000 46 -19.0419 2.00000 47 -19.0160 2.00000 48 -19.0127 2.00000 49 -18.9973 2.00000 50 -18.9876 2.00000 51 -18.9867 2.00000 52 -18.9657 2.00000 53 -18.9550 2.00000 54 -18.9128 2.00000 55 -18.9012 2.00000 56 -18.8939 2.00000 57 -18.8641 2.00000 58 -18.8601 2.00000 59 -18.7935 2.00000 60 -18.7838 2.00000 61 -18.7443 2.00000 62 -18.7327 2.00000 63 -13.3852 2.00000 64 -13.3836 2.00000 65 -12.9842 2.00000 66 -12.9823 2.00000 67 -12.9592 2.00000 68 -12.9564 2.00000 69 -12.8345 2.00000 70 -12.8319 2.00000 71 -11.4473 2.00000 72 -11.4470 2.00000 73 -11.4216 2.00000 74 -11.4177 2.00000 75 -11.3905 2.00000 76 -11.3903 2.00000 77 -11.1819 2.00000 78 -11.1755 2.00000 79 -11.1732 2.00000 80 -11.1706 2.00000 81 -11.1612 2.00000 82 -11.1520 2.00000 83 -11.1514 2.00000 84 -11.1411 2.00000 85 -11.1147 2.00000 86 -11.1118 2.00000 87 -11.0827 2.00000 88 -11.0798 2.00000 89 -11.0751 2.00000 90 -11.0702 2.00000 91 -11.0693 2.00000 92 -11.0622 2.00000 93 -11.0517 2.00000 94 -11.0492 2.00000 95 -9.3462 2.00000 96 -9.1943 2.00000 97 -9.1227 2.00000 98 -9.1000 2.00000 99 -9.0240 2.00000 100 -8.9763 2.00000 101 -8.9043 2.00000 102 -8.7914 2.00000 103 -8.4534 2.00000 104 -8.4502 2.00000 105 -8.3866 2.00000 106 -8.3748 2.00000 107 -7.7604 2.00000 108 -7.7477 2.00000 109 -7.7357 2.00000 110 -7.7035 2.00000 111 -7.6080 2.00000 112 -7.5957 2.00000 113 -7.5598 2.00000 114 -7.5255 2.00000 115 -7.5097 2.00000 116 -7.4636 2.00000 117 -7.4605 2.00000 118 -7.4150 2.00000 119 -7.4117 2.00000 120 -7.3910 2.00000 121 -7.3782 2.00000 122 -7.3501 2.00000 123 -7.2904 2.00000 124 -7.2013 2.00000 125 -6.9971 2.00000 126 -6.9665 2.00000 127 -6.8162 2.00000 128 -6.7720 2.00000 129 -6.7147 2.00000 130 -6.7017 2.00000 131 -6.6092 2.00000 132 -6.5513 2.00000 133 -6.5396 2.00000 134 -6.4900 2.00000 135 -6.4645 2.00000 136 -6.3906 2.00000 137 -6.3231 2.00000 138 -6.3130 2.00000 139 -6.3045 2.00000 140 -6.2696 2.00000 141 -6.2131 2.00000 142 -6.2103 2.00000 143 -6.1360 2.00000 144 -6.1360 2.00000 145 -6.0132 2.00000 146 -5.9334 2.00000 147 -5.7726 2.00000 148 -5.7674 2.00000 149 -5.5333 2.00000 150 -5.4839 2.00000 151 -5.3924 2.00000 152 -5.3001 2.00000 153 -5.2941 2.00000 154 -5.2084 2.00000 155 -4.9471 2.00000 156 -4.9014 2.00000 157 -4.7654 2.00000 158 -4.7121 2.00000 159 -4.6692 2.00000 160 -4.4768 2.00000 161 -4.4706 2.00000 162 -4.4541 2.00000 163 -4.4286 2.00000 164 -4.2755 2.00000 165 -4.2249 2.00000 166 -4.1684 2.00000 167 -4.0933 2.00000 168 -3.9634 2.00000 169 -3.8720 2.00000 170 -3.8146 2.00000 171 -3.6481 2.00000 172 -3.6434 2.00000 173 -3.5082 2.00000 174 -3.4630 2.00000 175 -3.4626 2.00000 176 -3.4540 2.00000 177 -3.4339 2.00000 178 -3.4040 2.00000 179 -3.3950 2.00000 180 -3.3557 2.00000 181 -3.1795 2.00000 182 -3.1695 2.00000 183 -3.1665 2.00000 184 -3.1646 2.00000 185 -3.1373 2.00000 186 -3.1143 2.00000 187 -3.0857 2.00000 188 -3.0711 2.00000 189 -3.0602 2.00000 190 -3.0594 2.00000 191 -3.0433 2.00000 192 -3.0208 2.00000 193 -3.0140 2.00000 194 -2.9782 2.00000 195 -2.9258 2.00000 196 -2.8693 2.00000 197 -2.8375 2.00000 198 -2.7907 2.00000 199 -2.7627 2.00000 200 -2.7538 2.00000 201 -2.6649 2.00000 202 -2.6626 2.00000 203 -2.6443 2.00000 204 -2.6329 2.00000 205 -2.6312 2.00000 206 -2.5483 2.00000 207 -2.5467 2.00000 208 -2.5232 2.00000 209 -2.4501 2.00000 210 -2.4105 2.00000 211 -2.4034 2.00000 212 -2.3398 2.00000 213 -2.2682 2.00000 214 -2.2530 2.00000 215 -2.2449 2.00000 216 -2.2007 2.00000 217 -2.1587 2.00000 218 -2.1463 2.00000 219 -2.0617 2.00000 220 -2.0595 2.00000 221 -2.0007 2.00000 222 -1.9849 2.00000 223 -1.8590 2.00000 224 -1.8112 2.00000 225 -1.7982 2.00000 226 -1.7839 2.00000 227 -1.7642 2.00000 228 -1.7100 2.00000 229 -1.6517 2.00000 230 -1.6157 2.00000 231 -1.5925 2.00000 232 -1.5722 2.00000 233 -1.5480 2.00000 234 -1.5350 2.00000 235 -1.5180 2.00000 236 -1.5082 2.00000 237 -1.4976 2.00000 238 -1.4653 2.00000 239 -1.3600 2.00000 240 -1.3349 2.00000 241 -1.3318 2.00000 242 -1.3093 2.00000 243 -1.2458 2.00000 244 -1.2187 2.00000 245 -1.1435 2.00000 246 -1.1155 2.00000 247 -1.0743 2.00000 248 -1.0620 2.00000 249 -1.0458 2.00000 250 -1.0279 2.00000 251 -1.0264 2.00000 252 -1.0201 2.00000 253 -1.0020 2.00000 254 -0.9621 2.00000 255 -0.9381 2.00000 256 -0.9374 2.00000 257 -0.8965 2.00000 258 -0.8946 2.00000 259 -0.8821 2.00000 260 -0.8747 2.00000 261 -0.8505 2.00000 262 -0.8196 2.00000 263 -0.8071 2.00000 264 -0.7960 2.00000 265 -0.7907 2.00000 266 -0.7844 2.00000 267 -0.7808 2.00000 268 -0.7745 2.00000 269 -0.7370 2.00000 270 -0.7183 2.00000 271 -0.7070 2.00000 272 -0.6941 2.00000 273 -0.6737 2.00000 274 -0.6556 2.00000 275 -0.6177 2.00000 276 -0.5820 2.00000 277 -0.5445 2.00000 278 -0.5210 2.00000 279 -0.4741 2.00000 280 -0.4694 2.00000 281 5.3088 0.00000 282 5.3965 0.00000 283 5.7785 0.00000 284 5.8862 0.00000 285 5.8881 0.00000 286 6.1515 0.00000 287 6.5298 0.00000 288 6.6282 0.00000 289 6.6825 0.00000 290 6.8688 0.00000 291 7.0986 0.00000 292 7.1623 0.00000 293 7.2363 0.00000 294 7.2940 0.00000 295 7.3460 0.00000 296 7.3465 0.00000 297 7.4436 0.00000 298 7.4657 0.00000 299 7.5319 0.00000 300 7.5545 0.00000 301 7.6583 0.00000 302 7.7509 0.00000 303 7.7743 0.00000 304 7.7999 0.00000 305 7.8046 0.00000 306 7.9113 0.00000 307 7.9407 0.00000 308 7.9441 0.00000 309 7.9646 0.00000 310 8.0015 0.00000 311 8.0133 0.00000 312 8.0863 0.00000 313 8.1059 0.00000 314 8.1127 0.00000 315 8.1240 0.00000 316 8.1859 0.00000 317 8.2010 0.00000 318 8.2155 0.00000 319 8.2512 0.00000 320 8.2704 0.00000 321 8.2921 0.00000 322 8.3354 0.00000 323 8.3422 0.00000 324 8.3438 0.00000 325 8.4403 0.00000 326 8.5776 0.00000 327 8.6011 0.00000 328 8.6323 0.00000 329 8.6519 0.00000 330 8.6671 0.00000 331 8.7249 0.00000 332 8.7402 0.00000 333 8.7656 0.00000 334 8.7715 0.00000 335 8.7859 0.00000 336 8.8030 0.00000 337 8.8491 0.00000 338 8.8614 0.00000 339 8.8696 0.00000 340 9.0172 0.00000 341 9.0370 0.00000 342 9.0459 0.00000 343 9.0900 0.00000 344 9.1022 0.00000 345 9.1625 0.00000 346 9.2017 0.00000 347 9.2112 0.00000 348 9.2121 0.00000 349 9.2430 0.00000 350 9.2633 0.00000 351 9.3189 0.00000 352 9.3532 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.728 0.169 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.169 -2.172 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.706 0.000 -0.000 -16.461 0.000 -0.000 -0.000 -0.001 0.000 -16.709 0.002 0.000 -16.464 0.002 -0.002 -0.003 -0.000 0.002 -16.707 -0.000 0.002 -16.462 0.000 0.000 -16.461 0.000 -0.000 -16.213 0.000 -0.000 -0.000 -0.001 0.000 -16.464 0.002 0.000 -16.215 0.002 -0.002 -0.003 -0.000 0.002 -16.462 -0.000 0.002 -16.214 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.002 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.000 -0.000 0.000 0.000 -0.003 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.009 -0.049 0.000 0.009 0.050 0.000 0.000 0.001 -0.001 0.000 -0.006 0.230 0.000 0.058 0.095 0.000 -0.052 -0.066 0.000 0.000 0.001 0.001 0.000 0.000 0.000 3.397 0.000 0.000 -1.374 0.000 0.000 0.046 0.010 0.000 0.000 0.000 -0.009 0.058 0.000 3.326 0.062 0.000 -1.334 -0.042 0.000 0.000 0.030 -0.011 -0.012 -0.049 0.095 0.000 0.062 3.378 0.000 -0.042 -1.366 0.000 0.000 -0.034 -0.021 0.009 0.000 0.000 -1.374 0.000 0.000 1.361 0.000 0.000 -0.036 -0.009 0.000 0.000 0.000 0.009 -0.052 0.000 -1.334 -0.042 0.000 1.352 0.023 0.000 0.000 -0.025 0.014 0.011 0.050 -0.066 0.000 -0.042 -1.366 0.000 0.023 1.364 0.000 0.000 0.028 0.019 -0.004 0.000 0.000 0.046 0.000 0.000 -0.036 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.030 -0.034 0.000 -0.025 0.028 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.011 -0.021 0.000 0.014 0.019 0.000 0.000 0.002 0.004 -0.000 0.000 0.000 0.000 -0.012 0.009 0.000 0.011 -0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2986477 Edisp (eV): -12.35117 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.57148 1156.57148 1156.57148 Ewald -5174.16311 -7906.70274 -7979.35939 0.00000 0.00000 308.47296 Hartree 5816.79151 4011.63411 4178.87701 -0.00003 -0.00000 255.45372 E(xc) -2508.40865 -2514.04083 -2514.30437 0.00015 0.00001 0.60659 Local -8844.76818 -4534.43103 -4637.74664 0.00177 0.00003 -572.67172 n-local -687.35355 -693.24537 -698.36510 -0.01227 -0.00090 -0.06061 augment 152.61193 166.63844 166.02946 0.00073 0.00006 1.34777 Kinetic 10102.10675 10327.65237 10346.09597 0.06147 0.00578 6.32525 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.92408 -13.05104 -14.02166 -0.00000 0.00000 0.09671 ------------------------------------------------------------------------------------- Total 0.46412 1.02541 3.77675 0.00000 0.00000 -0.42935 in kB 0.49806 1.10041 4.05299 0.00000 0.00000 -0.46075 external pressure = 1.88 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.98 direct lattice vectors reciprocal lattice vectors 19.384845321 0.000000000 0.037715691 0.051578339 -0.060665270 0.004291896 9.692422661 8.241948031 0.018857846 0.000000000 0.121330539 0.000000000 -0.777449132 0.000000000 9.343081759 -0.000208209 0.000000000 0.107013741 length of vectors 19.384882011 12.722936767 9.375372201 0.079743466 0.121330539 0.107013943 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.144E+03 0.222E-05 0.520E+02 0.143E+03 0.817E-11 -.523E+02 0.122E+01 0.000E+00 0.265E+00 0.477E-02 -.181E-06 0.342E-03 0.144E+03 -.222E-05 -.520E+02 -.143E+03 -.104E-10 0.523E+02 -.122E+01 0.000E+00 -.265E+00 -.477E-02 0.181E-06 -.342E-03 -.143E+03 -.449E-05 0.646E+02 0.142E+03 0.540E-11 -.646E+02 0.105E+01 0.000E+00 -.276E-01 -.630E-02 0.431E-07 -.576E-03 0.143E+03 0.449E-05 -.646E+02 -.142E+03 -.486E-11 0.646E+02 -.105E+01 0.000E+00 0.276E-01 0.630E-02 -.431E-07 0.576E-03 -.334E+02 -.813E+02 -.660E+02 0.328E+02 0.806E+02 0.663E+02 0.521E+00 0.684E+00 -.222E+00 0.148E-02 -.316E-02 -.228E-03 0.334E+02 -.813E+02 0.660E+02 -.328E+02 0.806E+02 -.663E+02 -.521E+00 0.684E+00 0.222E+00 -.148E-02 -.316E-02 0.228E-03 0.334E+02 0.813E+02 0.660E+02 -.328E+02 -.806E+02 -.663E+02 -.521E+00 -.684E+00 0.222E+00 -.148E-02 0.316E-02 0.228E-03 -.334E+02 0.813E+02 -.660E+02 0.328E+02 -.806E+02 0.663E+02 0.521E+00 -.684E+00 -.222E+00 0.148E-02 0.316E-02 -.228E-03 -.660E-13 0.479E-13 -.286E-11 0.883E-12 0.785E-12 -.203E-12 -.724E-24 0.000E+00 -.207E-24 -.114E-12 -.145E-12 -.230E-12 0.862E-13 -.259E-13 0.836E-14 0.502E-12 -.546E-13 -.890E-14 -.207E-24 0.000E+00 0.000E+00 0.122E-12 -.829E-13 -.788E-14 -.477E-13 -.295E-13 -.204E-13 -.334E-12 -.201E-12 -.203E-12 -.181E-24 0.000E+00 -.414E-24 -.719E-13 -.415E-13 -.728E-13 -.695E-12 -.308E-12 0.214E-11 0.302E-11 0.841E-11 -.943E-12 -.116E-24 0.000E+00 0.000E+00 0.187E-12 0.676E-13 -.119E-12 0.118E+01 0.297E+01 -.909E+00 -.136E+01 -.256E+01 0.648E+00 0.158E+00 -.481E+00 0.369E+00 -.116E-03 -.173E-02 0.941E-05 -.118E+01 0.297E+01 0.909E+00 0.136E+01 -.256E+01 -.648E+00 -.158E+00 -.481E+00 -.369E+00 0.116E-03 -.173E-02 -.941E-05 -.118E+01 -.297E+01 0.909E+00 0.136E+01 0.256E+01 -.648E+00 -.158E+00 0.481E+00 -.369E+00 0.116E-03 0.173E-02 -.941E-05 0.118E+01 -.297E+01 -.909E+00 -.136E+01 0.256E+01 0.648E+00 0.158E+00 0.481E+00 0.369E+00 -.116E-03 0.173E-02 0.941E-05 -.512E+02 -.234E+01 -.411E+01 0.500E+02 0.705E+00 0.336E+01 0.118E+01 0.171E+01 0.914E+00 0.582E-03 -.388E-02 0.363E-03 0.512E+02 -.234E+01 0.411E+01 -.500E+02 0.705E+00 -.336E+01 -.118E+01 0.171E+01 -.914E+00 -.582E-03 -.388E-02 -.363E-03 0.512E+02 0.234E+01 0.411E+01 -.500E+02 -.705E+00 -.336E+01 -.118E+01 -.171E+01 -.914E+00 -.582E-03 0.388E-02 -.363E-03 -.512E+02 0.234E+01 -.411E+01 0.500E+02 -.705E+00 0.336E+01 0.118E+01 -.171E+01 0.914E+00 0.582E-03 0.388E-02 0.363E-03 0.564E+02 0.480E+01 0.568E+01 -.585E+02 -.378E+01 -.458E+01 0.183E+01 -.918E+00 -.103E+01 0.142E-02 -.222E-02 0.500E-03 -.564E+02 0.480E+01 -.568E+01 0.585E+02 -.378E+01 0.458E+01 -.183E+01 -.918E+00 0.103E+01 -.142E-02 -.222E-02 -.500E-03 -.564E+02 -.480E+01 -.568E+01 0.585E+02 0.378E+01 0.458E+01 -.183E+01 0.918E+00 0.103E+01 -.142E-02 0.222E-02 -.500E-03 0.564E+02 -.480E+01 0.568E+01 -.585E+02 0.378E+01 -.458E+01 0.183E+01 0.918E+00 -.103E+01 0.142E-02 0.222E-02 0.500E-03 0.639E+01 -.572E-05 -.553E+02 -.666E+01 0.482E-12 0.555E+02 0.264E+00 0.271E-19 -.276E+00 -.414E-02 0.431E-07 -.160E-03 -.639E+01 0.572E-05 0.553E+02 0.666E+01 -.303E-11 -.555E+02 -.264E+00 -.271E-19 0.276E+00 0.414E-02 -.431E-07 0.160E-03 0.324E+01 0.390E-05 0.737E+02 -.334E+01 0.131E-11 -.742E+02 0.144E+00 -.542E-19 0.577E+00 -.330E-02 0.666E-07 0.524E-04 -.324E+01 -.390E-05 -.737E+02 0.334E+01 -.372E-11 0.742E+02 -.144E+00 0.542E-19 -.577E+00 0.330E-02 -.666E-07 -.524E-04 0.130E+02 -.752E+02 0.328E+02 -.131E+02 0.755E+02 -.332E+02 0.848E-01 -.207E+00 0.402E+00 0.255E-02 -.202E-02 0.378E-03 -.130E+02 -.752E+02 -.328E+02 0.131E+02 0.755E+02 0.332E+02 -.848E-01 -.207E+00 -.402E+00 -.255E-02 -.202E-02 -.378E-03 -.130E+02 0.752E+02 -.328E+02 0.131E+02 -.755E+02 0.332E+02 -.848E-01 0.207E+00 -.402E+00 -.255E-02 0.202E-02 -.378E-03 0.130E+02 0.752E+02 0.328E+02 -.131E+02 -.755E+02 -.332E+02 0.848E-01 0.207E+00 0.402E+00 0.255E-02 0.202E-02 0.378E-03 0.160E+02 -.191E+03 0.114E+03 -.268E+02 0.225E+03 -.136E+03 0.109E+02 -.342E+02 0.217E+02 -.225E-03 -.410E-02 -.163E-03 -.160E+02 -.191E+03 -.114E+03 0.268E+02 0.225E+03 0.136E+03 -.109E+02 -.342E+02 -.217E+02 0.225E-03 -.410E-02 0.163E-03 -.160E+02 0.191E+03 -.114E+03 0.268E+02 -.225E+03 0.136E+03 -.109E+02 0.342E+02 -.217E+02 0.225E-03 0.410E-02 0.163E-03 0.160E+02 0.191E+03 0.114E+03 -.268E+02 -.225E+03 -.136E+03 0.109E+02 0.342E+02 0.217E+02 -.225E-03 0.410E-02 -.163E-03 0.121E+02 0.200E+03 0.122E+03 -.218E+02 -.234E+03 -.147E+03 0.978E+01 0.345E+02 0.253E+02 -.874E-03 -.526E-02 -.537E-03 -.121E+02 0.200E+03 -.122E+03 0.218E+02 -.234E+03 0.147E+03 -.978E+01 0.345E+02 -.253E+02 0.874E-03 -.526E-02 0.537E-03 -.121E+02 -.200E+03 -.122E+03 0.218E+02 0.234E+03 0.147E+03 -.978E+01 -.345E+02 -.253E+02 0.874E-03 0.526E-02 0.537E-03 0.121E+02 -.200E+03 0.122E+03 -.218E+02 0.234E+03 -.147E+03 0.978E+01 -.345E+02 0.253E+02 -.874E-03 0.526E-02 -.537E-03 0.294E+02 0.255E+02 -.217E+03 -.418E+02 -.296E+02 0.256E+03 0.125E+02 0.417E+01 -.393E+02 0.213E-03 -.515E-02 0.123E-03 -.294E+02 0.255E+02 0.217E+03 0.418E+02 -.296E+02 -.256E+03 -.125E+02 0.417E+01 0.393E+02 -.213E-03 -.515E-02 -.123E-03 -.294E+02 -.255E+02 0.217E+03 0.418E+02 0.296E+02 -.256E+03 -.125E+02 -.417E+01 0.393E+02 -.213E-03 0.515E-02 -.123E-03 0.294E+02 -.255E+02 -.217E+03 -.418E+02 0.296E+02 0.256E+03 0.125E+02 -.417E+01 -.393E+02 0.213E-03 0.515E-02 0.123E-03 -.726E+01 -.206E+03 0.892E+02 -.617E+00 0.242E+03 -.105E+03 0.797E+01 -.356E+02 0.163E+02 0.119E-02 -.279E-02 0.719E-03 0.726E+01 -.206E+03 -.892E+02 0.617E+00 0.242E+03 0.105E+03 -.797E+01 -.356E+02 -.163E+02 -.119E-02 -.279E-02 -.719E-03 0.726E+01 0.206E+03 -.892E+02 0.617E+00 -.242E+03 0.105E+03 -.797E+01 0.356E+02 -.163E+02 -.119E-02 0.279E-02 -.719E-03 -.726E+01 0.206E+03 0.892E+02 -.617E+00 -.242E+03 -.105E+03 0.797E+01 0.356E+02 0.163E+02 0.119E-02 0.279E-02 0.719E-03 0.996E+01 0.198E+03 0.101E+03 -.195E+02 -.232E+03 -.117E+03 0.957E+01 0.340E+02 0.168E+02 -.136E-02 -.107E-02 -.478E-03 -.996E+01 0.198E+03 -.101E+03 0.195E+02 -.232E+03 0.117E+03 -.957E+01 0.340E+02 -.168E+02 0.136E-02 -.107E-02 0.478E-03 -.996E+01 -.198E+03 -.101E+03 0.195E+02 0.232E+03 0.117E+03 -.957E+01 -.340E+02 -.168E+02 0.136E-02 0.107E-02 0.478E-03 0.996E+01 -.198E+03 0.101E+03 -.195E+02 0.232E+03 -.117E+03 0.957E+01 -.340E+02 0.168E+02 -.136E-02 0.107E-02 -.478E-03 0.208E+02 -.184E+02 -.208E+03 -.329E+02 0.225E+02 0.245E+03 0.122E+02 -.414E+01 -.369E+02 -.146E-02 -.280E-02 -.562E-03 -.208E+02 -.184E+02 0.208E+03 0.329E+02 0.225E+02 -.245E+03 -.122E+02 -.414E+01 0.369E+02 0.146E-02 -.280E-02 0.562E-03 -.208E+02 0.184E+02 0.208E+03 0.329E+02 -.225E+02 -.245E+03 -.122E+02 0.414E+01 0.369E+02 0.146E-02 0.280E-02 0.562E-03 0.208E+02 0.184E+02 -.208E+03 -.329E+02 -.225E+02 0.245E+03 0.122E+02 0.414E+01 -.369E+02 -.146E-02 0.280E-02 -.562E-03 -.242E+03 -.460E+02 -.112E+02 0.282E+03 0.521E+02 0.152E+02 -.403E+02 -.598E+01 -.403E+01 0.187E-02 -.204E-02 0.213E-03 0.242E+03 -.460E+02 0.112E+02 -.282E+03 0.521E+02 -.152E+02 0.403E+02 -.598E+01 0.403E+01 -.187E-02 -.204E-02 -.213E-03 0.242E+03 0.460E+02 0.112E+02 -.282E+03 -.521E+02 -.152E+02 0.403E+02 0.598E+01 0.403E+01 -.187E-02 0.204E-02 -.213E-03 -.242E+03 0.460E+02 -.112E+02 0.282E+03 -.521E+02 0.152E+02 -.403E+02 0.598E+01 -.403E+01 0.187E-02 0.204E-02 0.213E-03 -.271E+03 0.181E+02 0.431E+01 0.317E+03 -.191E+02 -.363E+01 -.465E+02 0.102E+01 -.661E+00 -.318E-02 -.766E-03 -.417E-03 0.271E+03 0.181E+02 -.431E+01 -.317E+03 -.191E+02 0.363E+01 0.465E+02 0.102E+01 0.661E+00 0.318E-02 -.766E-03 0.417E-03 0.271E+03 -.181E+02 -.431E+01 -.317E+03 0.191E+02 0.363E+01 0.465E+02 -.102E+01 0.661E+00 0.318E-02 0.766E-03 0.417E-03 -.271E+03 -.181E+02 0.431E+01 0.317E+03 0.191E+02 -.363E+01 -.465E+02 -.102E+01 -.661E+00 -.318E-02 0.766E-03 -.417E-03 -.722E+01 -.522E-05 -.100E+03 -.800E+01 0.200E-11 0.661E+02 0.152E+02 -.136E-19 0.342E+02 -.119E-02 0.293E-07 -.689E-03 0.722E+01 0.522E-05 0.100E+03 0.800E+01 -.266E-11 -.661E+02 -.152E+02 0.136E-19 -.342E+02 0.119E-02 -.293E-07 0.689E-03 0.116E+02 -.946E-05 -.914E+02 -.141E+02 0.406E-11 0.570E+02 0.234E+01 0.000E+00 0.339E+02 0.975E-03 0.215E-07 -.992E-03 -.116E+02 0.946E-05 0.914E+02 0.141E+02 -.148E-11 -.570E+02 -.234E+01 0.000E+00 -.339E+02 -.975E-03 -.215E-07 0.992E-03 0.311E+02 0.548E+02 -.141E+01 -.365E+02 -.210E+02 -.627E+01 0.522E+01 -.340E+02 0.764E+01 -.240E-02 -.146E-02 -.403E-03 -.311E+02 0.548E+02 0.141E+01 0.365E+02 -.210E+02 0.627E+01 -.522E+01 -.340E+02 -.764E+01 0.240E-02 -.146E-02 0.403E-03 -.311E+02 -.548E+02 0.141E+01 0.365E+02 0.210E+02 0.627E+01 -.522E+01 0.340E+02 -.764E+01 0.240E-02 0.146E-02 0.403E-03 0.311E+02 -.548E+02 -.141E+01 -.365E+02 0.210E+02 -.627E+01 0.522E+01 0.340E+02 0.764E+01 -.240E-02 0.146E-02 -.403E-03 -.645E+01 -.879E+02 0.133E+03 -.145E+02 0.690E+02 -.162E+03 0.212E+02 0.189E+02 0.287E+02 0.200E-02 -.606E-02 -.677E-03 0.645E+01 -.879E+02 -.133E+03 0.145E+02 0.690E+02 0.162E+03 -.212E+02 0.189E+02 -.287E+02 -.200E-02 -.606E-02 0.677E-03 0.645E+01 0.879E+02 -.133E+03 0.145E+02 -.690E+02 0.162E+03 -.212E+02 -.189E+02 -.287E+02 -.200E-02 0.606E-02 0.677E-03 -.645E+01 0.879E+02 0.133E+03 -.145E+02 -.690E+02 -.162E+03 0.212E+02 -.189E+02 0.287E+02 0.200E-02 0.606E-02 -.677E-03 -.267E+02 0.665E+02 0.127E+03 0.166E+02 -.356E+02 -.151E+03 0.101E+02 -.309E+02 0.243E+02 0.185E-02 -.249E-02 -.229E-02 0.267E+02 0.665E+02 -.127E+03 -.166E+02 -.356E+02 0.151E+03 -.101E+02 -.309E+02 -.243E+02 -.185E-02 -.249E-02 0.229E-02 0.267E+02 -.665E+02 -.127E+03 -.166E+02 0.356E+02 0.151E+03 -.101E+02 0.309E+02 -.243E+02 -.185E-02 0.249E-02 0.229E-02 -.267E+02 -.665E+02 0.127E+03 0.166E+02 0.356E+02 -.151E+03 0.101E+02 0.309E+02 0.243E+02 0.185E-02 0.249E-02 -.229E-02 -.178E+02 0.374E+02 -.359E+02 0.373E+02 -.149E+02 0.499E+02 -.196E+02 -.225E+02 -.142E+02 -.152E-02 -.108E-02 -.454E-03 0.178E+02 0.374E+02 0.359E+02 -.373E+02 -.149E+02 -.499E+02 0.196E+02 -.225E+02 0.142E+02 0.152E-02 -.108E-02 0.454E-03 0.178E+02 -.374E+02 0.359E+02 -.373E+02 0.149E+02 -.499E+02 0.196E+02 0.225E+02 0.142E+02 0.152E-02 0.108E-02 0.454E-03 -.178E+02 -.374E+02 -.359E+02 0.373E+02 0.149E+02 0.499E+02 -.196E+02 0.225E+02 -.142E+02 -.152E-02 0.108E-02 -.454E-03 0.166E+02 -.515E-05 -.518E+02 -.456E+02 0.231E-11 0.313E+02 0.290E+02 0.000E+00 0.204E+02 0.263E-02 -.307E-07 -.494E-03 -.166E+02 0.515E-05 0.518E+02 0.456E+02 -.746E-12 -.313E+02 -.290E+02 0.000E+00 -.204E+02 -.263E-02 0.307E-07 0.494E-03 -.737E+02 0.242E-06 -.327E+02 0.815E+02 0.504E-12 0.338E+02 -.771E+01 0.424E-21 -.108E+01 -.572E-03 0.116E-07 -.433E-05 0.737E+02 -.242E-06 0.327E+02 -.815E+02 -.639E-12 -.338E+02 0.771E+01 -.424E-21 0.108E+01 0.572E-03 -.116E-07 0.433E-05 0.289E+02 -.247E-07 -.908E+02 -.324E+02 0.757E-13 0.984E+02 0.363E+01 0.000E+00 -.751E+01 -.199E-03 0.373E-08 0.219E-03 -.289E+02 0.247E-07 0.908E+02 0.324E+02 -.251E-12 -.984E+02 -.363E+01 0.000E+00 0.751E+01 0.199E-03 -.373E-08 -.219E-03 -.496E+02 -.381E-05 -.367E+02 0.563E+02 0.560E-12 0.394E+02 -.650E+01 -.424E-21 -.251E+01 0.184E-03 0.724E-08 -.172E-03 0.496E+02 0.381E-05 0.367E+02 -.563E+02 -.164E-12 -.394E+02 0.650E+01 0.424E-21 0.251E+01 -.184E-03 -.724E-08 0.172E-03 0.556E+02 -.134E-05 -.828E+02 -.612E+02 0.214E-12 0.895E+02 0.559E+01 0.000E+00 -.642E+01 -.736E-04 0.786E-08 -.124E-03 -.556E+02 0.134E-05 0.828E+02 0.612E+02 0.304E-13 -.895E+02 -.559E+01 0.000E+00 0.642E+01 0.736E-04 -.786E-08 0.124E-03 -.386E+02 0.298E+02 -.454E+02 0.434E+02 -.320E+02 0.502E+02 -.476E+01 0.218E+01 -.481E+01 -.504E-03 0.483E-04 -.121E-03 0.386E+02 0.298E+02 0.454E+02 -.434E+02 -.320E+02 -.502E+02 0.476E+01 0.218E+01 0.481E+01 0.504E-03 0.483E-04 0.121E-03 0.386E+02 -.298E+02 0.454E+02 -.434E+02 0.320E+02 -.502E+02 0.476E+01 -.218E+01 0.481E+01 0.504E-03 -.483E-04 0.121E-03 -.386E+02 -.298E+02 -.454E+02 0.434E+02 0.320E+02 0.502E+02 -.476E+01 -.218E+01 -.481E+01 -.504E-03 -.483E-04 -.121E-03 0.430E+02 0.672E+02 0.217E+02 -.473E+02 -.731E+02 -.237E+02 0.435E+01 0.611E+01 0.211E+01 -.631E-03 -.311E-03 -.355E-04 -.430E+02 0.672E+02 -.217E+02 0.473E+02 -.731E+02 0.237E+02 -.435E+01 0.611E+01 -.211E+01 0.631E-03 -.311E-03 0.355E-04 -.430E+02 -.672E+02 -.217E+02 0.473E+02 0.731E+02 0.237E+02 -.435E+01 -.611E+01 -.211E+01 0.631E-03 0.311E-03 0.355E-04 0.430E+02 -.672E+02 0.217E+02 -.473E+02 0.731E+02 -.237E+02 0.435E+01 -.611E+01 0.211E+01 -.631E-03 0.311E-03 -.355E-04 -.705E+02 -.249E+02 0.200E+02 0.778E+02 0.258E+02 -.208E+02 -.740E+01 -.766E+00 0.744E+00 0.181E-03 -.741E-03 0.302E-04 0.705E+02 -.249E+02 -.200E+02 -.778E+02 0.258E+02 0.208E+02 0.740E+01 -.766E+00 -.744E+00 -.181E-03 -.741E-03 -.302E-04 0.705E+02 0.249E+02 -.200E+02 -.778E+02 -.258E+02 0.208E+02 0.740E+01 0.766E+00 -.744E+00 -.181E-03 0.741E-03 -.302E-04 -.705E+02 0.249E+02 0.200E+02 0.778E+02 -.258E+02 -.208E+02 -.740E+01 0.766E+00 0.744E+00 0.181E-03 0.741E-03 0.302E-04 0.157E+02 -.508E+02 -.246E+02 -.184E+02 0.558E+02 0.306E+02 0.279E+01 -.494E+01 -.590E+01 0.598E-04 -.617E-03 0.207E-03 -.157E+02 -.508E+02 0.246E+02 0.184E+02 0.558E+02 -.306E+02 -.279E+01 -.494E+01 0.590E+01 -.598E-04 -.617E-03 -.207E-03 -.157E+02 0.508E+02 0.246E+02 0.184E+02 -.558E+02 -.306E+02 -.279E+01 0.494E+01 0.590E+01 -.598E-04 0.617E-03 -.207E-03 0.157E+02 0.508E+02 -.246E+02 -.184E+02 -.558E+02 0.306E+02 0.279E+01 0.494E+01 -.590E+01 0.598E-04 0.617E-03 0.207E-03 -.684E+02 0.468E+02 0.216E+02 0.753E+02 -.507E+02 -.224E+02 -.694E+01 0.399E+01 0.727E+00 -.301E-03 -.295E-03 -.103E-03 0.684E+02 0.468E+02 -.216E+02 -.753E+02 -.507E+02 0.224E+02 0.694E+01 0.399E+01 -.727E+00 0.301E-03 -.295E-03 0.103E-03 0.684E+02 -.468E+02 -.216E+02 -.753E+02 0.507E+02 0.224E+02 0.694E+01 -.399E+01 -.727E+00 0.301E-03 0.295E-03 0.103E-03 -.684E+02 -.468E+02 0.216E+02 0.753E+02 0.507E+02 -.224E+02 -.694E+01 -.399E+01 0.727E+00 -.301E-03 0.295E-03 -.103E-03 0.358E+02 0.469E+02 -.168E+02 -.406E+02 -.513E+02 0.218E+02 0.485E+01 0.430E+01 -.493E+01 0.394E-04 -.494E-03 -.317E-04 -.358E+02 0.469E+02 0.168E+02 0.406E+02 -.513E+02 -.218E+02 -.485E+01 0.430E+01 0.493E+01 -.394E-04 -.494E-03 0.318E-04 -.358E+02 -.469E+02 0.168E+02 0.406E+02 0.513E+02 -.218E+02 -.485E+01 -.430E+01 0.493E+01 -.394E-04 0.494E-03 0.317E-04 0.358E+02 -.469E+02 -.168E+02 -.406E+02 0.513E+02 0.218E+02 0.485E+01 -.430E+01 -.493E+01 0.394E-04 0.494E-03 -.318E-04 -.506E+01 0.823E+02 -.195E+01 0.599E+01 -.901E+02 0.122E+01 -.940E+00 0.777E+01 0.742E+00 -.486E-03 -.759E-04 -.258E-04 0.506E+01 0.823E+02 0.195E+01 -.599E+01 -.901E+02 -.122E+01 0.940E+00 0.777E+01 -.742E+00 0.486E-03 -.759E-04 0.258E-04 0.506E+01 -.823E+02 0.195E+01 -.599E+01 0.901E+02 -.122E+01 0.940E+00 -.777E+01 -.742E+00 0.486E-03 0.759E-04 0.258E-04 -.506E+01 -.823E+02 -.195E+01 0.599E+01 0.901E+02 0.122E+01 -.940E+00 -.777E+01 0.742E+00 -.486E-03 0.759E-04 -.258E-04 0.425E+02 -.109E+02 0.194E+02 -.490E+02 0.125E+02 -.232E+02 0.655E+01 -.174E+01 0.382E+01 -.322E-03 -.435E-03 -.134E-03 -.425E+02 -.109E+02 -.194E+02 0.490E+02 0.125E+02 0.232E+02 -.655E+01 -.174E+01 -.382E+01 0.322E-03 -.435E-03 0.134E-03 -.425E+02 0.109E+02 -.194E+02 0.490E+02 -.125E+02 0.232E+02 -.655E+01 0.174E+01 -.382E+01 0.322E-03 0.435E-03 0.134E-03 0.425E+02 0.109E+02 0.194E+02 -.490E+02 -.125E+02 -.232E+02 0.655E+01 0.174E+01 0.382E+01 -.322E-03 0.435E-03 -.134E-03 -.602E+02 -.375E-05 0.204E+02 0.673E+02 0.256E-12 -.234E+02 -.699E+01 0.339E-20 0.293E+01 0.820E-03 -.184E-07 -.117E-03 0.602E+02 0.375E-05 -.204E+02 -.673E+02 -.206E-12 0.234E+02 0.699E+01 -.339E-20 -.293E+01 -.820E-03 0.184E-07 0.117E-03 0.532E+01 -.308E-06 -.790E+02 -.518E+01 0.781E-12 0.873E+02 -.162E+00 0.169E-20 -.814E+01 0.552E-03 0.241E-08 0.187E-03 -.532E+01 0.308E-06 0.790E+02 0.518E+01 0.147E-12 -.873E+02 0.162E+00 -.169E-20 0.814E+01 -.552E-03 -.241E-08 -.187E-03 ----------------------------------------------------------------------------------------------- 0.518E-10 -.113E-10 0.266E-09 -.731E-12 0.374E-12 -.313E-12 0.187E-13 -.799E-14 0.266E-13 -.150E-11 -.284E-11 -.524E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.16115 0.00000 3.97672 0.032831 -0.000000 -0.004996 5.44625 0.00000 5.40408 -0.032831 -0.000000 0.004996 3.04448 0.00000 8.74619 -0.010629 -0.000000 -0.026683 15.56291 0.00000 0.63461 0.010629 -0.000000 0.026683 22.48270 5.06589 7.94892 0.000287 0.008547 0.000778 15.50954 5.06589 1.46959 -0.000287 0.008547 -0.000778 5.81712 3.17605 1.45073 -0.000287 -0.008547 -0.000778 12.79028 3.17605 7.93007 0.000287 -0.008547 0.000778 9.30370 0.00000 4.69040 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.45749 4.12097 4.68097 -0.000000 -0.000000 0.000000 14.14991 4.12097 4.69983 -0.000000 -0.000000 0.000000 19.17406 4.11744 2.33880 -0.019815 -0.063075 0.100445 18.81819 4.11744 7.07972 0.019815 -0.063075 -0.100445 9.12576 4.12451 7.06086 0.019815 0.063075 -0.100445 9.48163 4.12451 2.31994 -0.019815 0.063075 0.100445 20.88111 5.50248 4.86629 -0.084415 0.072714 0.148963 17.11113 5.50248 4.55223 0.084415 0.072714 -0.148963 7.41871 2.73947 4.53337 0.084415 -0.072714 -0.148963 11.18869 2.73947 4.84743 -0.084415 -0.072714 0.148963 16.67755 2.71959 9.22783 -0.198685 0.093281 0.068231 21.31469 2.71959 0.19068 0.198685 0.093281 -0.068231 11.62227 5.52235 0.17182 0.198685 -0.093281 -0.068231 6.98513 5.52235 9.20897 -0.198685 -0.093281 0.068231 3.84414 0.00000 2.59835 -0.026334 -0.000000 -0.024463 14.76325 0.00000 6.78245 0.026334 -0.000000 0.024463 2.10150 0.00000 5.74176 0.023970 -0.000000 -0.006831 16.50589 0.00000 3.63904 -0.023970 -0.000000 0.006831 22.72619 6.46035 1.33819 -0.051901 -0.030138 0.023899 15.26605 6.46035 8.08032 0.051901 -0.030138 -0.023899 5.57363 1.78160 8.06146 0.051901 0.030138 -0.023899 13.03377 1.78160 1.31934 -0.051901 0.030138 0.023899 20.06819 3.79788 8.63579 0.065289 -0.017223 0.014205 17.92405 3.79788 0.78272 -0.065289 -0.017223 -0.014205 8.23163 4.44407 0.76386 -0.065289 0.017223 -0.014205 10.37577 4.44407 8.61694 0.065289 0.017223 0.014205 20.45922 4.46705 3.92064 0.002846 -0.188764 -0.089394 17.53302 4.46705 5.49788 -0.002846 -0.188764 0.089394 7.84060 3.77490 5.47902 -0.002846 0.188764 0.089394 10.76680 3.77490 3.90178 0.002846 0.188764 -0.089394 20.32216 5.23940 6.21812 0.053946 0.048281 -0.099620 17.67008 5.23940 3.20039 -0.053946 0.048281 0.099620 7.97766 3.00255 3.18154 -0.053946 -0.048281 0.099620 10.62974 3.00255 6.19926 0.053946 -0.048281 -0.099620 20.45043 6.84903 4.39065 0.034753 0.063756 0.069203 17.54181 6.84903 5.02787 -0.034753 0.063756 -0.069203 7.84938 1.39292 5.00901 -0.034753 -0.063756 -0.069203 10.75801 1.39292 4.37179 0.034753 -0.063756 0.069203 20.03206 1.39792 9.04924 -0.012838 0.002400 0.035892 17.96018 1.39792 0.36927 0.012838 0.002400 -0.035892 8.26776 6.84403 0.35042 0.012838 -0.002400 -0.035892 10.33964 6.84403 9.03038 -0.012838 -0.002400 0.035892 20.77442 2.98479 1.56793 0.079675 -0.019260 -0.030289 17.21783 2.98479 7.85058 -0.079675 -0.019260 0.030289 7.52540 5.25715 7.83172 -0.079675 0.019260 0.030289 11.08199 5.25715 1.54908 0.079675 0.019260 -0.030289 22.37035 5.53581 4.97772 -0.060048 0.055610 -0.016901 15.62190 5.53581 4.44079 0.060048 0.055610 0.016901 5.92947 2.70614 4.42194 0.060048 -0.055610 0.016901 12.67792 2.70614 4.95886 -0.060048 -0.055610 -0.016901 3.40797 2.68761 0.17604 -0.354707 0.025647 0.028733 15.19943 2.68761 9.20476 0.354707 0.025647 -0.028733 24.89185 5.55433 9.22362 0.354707 -0.025647 -0.028733 13.10039 5.55433 0.19490 -0.354707 -0.025647 0.028733 0.64830 0.00000 2.13014 0.023835 -0.000000 0.011303 17.95910 0.00000 7.25066 -0.023835 -0.000000 -0.011303 9.60210 0.00000 6.79079 -0.073823 -0.000000 -0.446247 9.00530 0.00000 2.59001 0.073823 -0.000000 0.446247 3.59521 2.85749 6.11733 -0.165508 -0.100707 -0.073419 15.01218 2.85749 3.26346 0.165508 -0.100707 0.073419 24.70460 5.38446 3.28232 0.165508 0.100707 0.073419 13.28764 5.38446 6.13619 -0.165508 0.100707 -0.073419 19.73558 5.88552 1.50567 0.201405 -0.053647 -0.069898 18.25666 5.88552 7.91285 -0.201405 -0.053647 0.069898 8.56424 2.35642 7.89399 -0.201405 0.053647 0.069898 10.04316 2.35642 1.48681 0.201405 0.053647 -0.069898 19.26151 2.30281 6.20604 0.019892 -0.034644 0.061714 18.73073 2.30281 3.21248 -0.019892 -0.034644 -0.061714 9.03831 5.93914 3.19362 -0.019892 0.034644 -0.061714 9.56909 5.93914 6.18718 0.019892 0.034644 0.061714 3.52933 3.07889 3.20167 -0.076108 0.003834 -0.088457 15.07806 3.07889 6.17913 0.076108 0.003834 0.088457 24.77049 5.16305 6.19799 0.076108 -0.003834 0.088457 13.22176 5.16305 3.22052 -0.076108 -0.003834 -0.088457 11.92345 0.00000 7.89131 0.003958 -0.000000 -0.041764 6.68395 0.00000 1.48948 -0.003958 -0.000000 0.041764 1.62758 0.00000 2.28858 0.019418 -0.000000 -0.018188 16.97982 0.00000 7.09222 -0.019418 -0.000000 0.018188 0.23487 0.00000 3.01483 0.064594 -0.000000 0.069718 18.37253 0.00000 6.36597 -0.064594 -0.000000 -0.069718 10.53181 0.00000 7.18108 0.146252 -0.000000 0.188878 8.07559 0.00000 2.19972 -0.146252 -0.000000 -0.188878 8.97447 0.00000 7.52969 -0.016039 -0.000000 0.185678 9.63293 0.00000 1.85111 0.016039 -0.000000 -0.185678 4.26147 2.52411 6.79179 -0.032087 -0.043820 0.005055 14.34593 2.52411 2.58901 0.032087 -0.043820 -0.005055 24.03835 5.71783 2.60787 0.032087 0.043820 -0.005055 13.95389 5.71783 6.81064 -0.032087 0.043820 0.005055 3.05645 2.06836 5.85897 0.106848 0.158675 0.063618 15.55095 2.06836 3.52183 -0.106848 0.158675 -0.063618 25.24337 6.17359 3.54068 -0.106848 -0.158675 -0.063618 12.74887 6.17359 5.87783 0.106848 -0.158675 0.063618 20.72331 6.00372 1.43344 -0.143544 0.055290 0.012276 17.26893 6.00372 7.98508 0.143544 0.055290 -0.012276 7.57651 2.23822 7.96622 0.143544 -0.055290 -0.012276 11.03089 2.23822 1.41458 -0.143544 -0.055290 0.012276 19.43034 6.48570 2.21578 0.072493 0.086749 0.109693 18.56190 6.48570 7.20274 -0.072493 0.086749 -0.109693 8.86948 1.75625 7.18388 -0.072493 -0.086749 -0.109693 9.73792 1.75625 2.19692 0.072493 -0.086749 0.109693 20.10631 1.80581 6.13776 -0.032634 0.038177 -0.034685 17.88593 1.80581 3.28075 0.032634 0.038177 0.034685 8.19351 6.43613 3.26190 0.032634 -0.038177 0.034685 10.41389 6.43613 6.11890 -0.032634 -0.038177 -0.034685 18.69781 1.76542 6.80249 0.040870 -0.090842 0.068668 19.29443 1.76542 2.61602 -0.040870 -0.090842 -0.068668 9.60201 6.47653 2.59717 -0.040870 0.090842 -0.068668 9.00539 6.47653 6.78363 0.040870 0.090842 0.068668 3.63879 2.10373 3.10219 0.016976 -0.033800 0.024640 14.96861 2.10373 6.27861 -0.016976 -0.033800 -0.024640 24.66103 6.13822 6.29747 -0.016976 0.033800 -0.024640 13.33121 6.13822 3.12105 0.016976 0.033800 0.024640 22.07763 3.28488 2.74748 0.053345 -0.045464 0.058413 15.91461 3.28488 6.67103 -0.053345 -0.045464 -0.058413 6.22219 4.95707 6.65217 -0.053345 0.045464 -0.058413 12.38521 4.95707 2.72862 0.053345 0.045464 0.058413 12.84794 0.00000 7.53354 0.062580 -0.000000 -0.014861 5.75945 0.00000 1.84726 -0.062580 -0.000000 0.014861 11.96952 0.00000 8.87108 -0.014987 -0.000000 0.045866 6.63788 0.00000 0.50972 0.014987 -0.000000 -0.045866 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.9999691215 eV energy without entropy= -687.9999691215 energy(sigma->0) = -687.99996912 d Force = 0.1542623E-01[-0.127E-02, 0.321E-01] d Energy = 0.1690800E-01-0.148E-02 d Force = 0.6851568E+01[ 0.679E+01, 0.691E+01] d Ewald = 0.1033544E+01 0.582E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3066983E-01 (-0.2973303E+00) number of electron 559.9999981 magnetization augmentation part 35.1801168 magnetization free energy = -0.675679469908E+03 energy without entropy= -0.675679469908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3065614E-02 (-0.6734824E-02) number of electron 559.9999981 magnetization augmentation part 35.1550584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0557 1.0557 free energy = -0.675682535522E+03 energy without entropy= -0.675682535522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.7735756E-03 (-0.1997641E-03) number of electron 559.9999981 magnetization augmentation part 35.1523912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 1.0713 1.7337 free energy = -0.675681761946E+03 energy without entropy= -0.675681761946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1301176E-03 (-0.1095484E-03) number of electron 559.9999981 magnetization augmentation part 35.1564868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 2.0424 1.0068 1.0068 free energy = -0.675681631829E+03 energy without entropy= -0.675681631829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.6360991E-05 (-0.1438274E-04) number of electron 559.9999981 magnetization augmentation part 35.1573629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3644 2.2940 0.9328 1.1154 1.1154 free energy = -0.675681625468E+03 energy without entropy= -0.675681625468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.3464767E-05 (-0.3426988E-05) number of electron 559.9999981 magnetization augmentation part 35.1573629 magnetization free energy = -0.675681622003E+03 energy without entropy= -0.675681622003E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1880 2 -35.1880 3 -34.9100 4 -34.9100 5 -34.8387 6 -34.8387 7 -34.8387 8 -34.8387 9 -39.1146 10 -39.3554 11 -38.8013 12 -38.8013 13 -38.6901 14 -38.6901 15 -38.6901 16 -38.6901 17 -94.8649 18 -94.8649 19 -94.8649 20 -94.8649 21 -94.7264 22 -94.7264 23 -94.7264 24 -94.7264 25 -93.7494 26 -93.7494 27 -93.4322 28 -93.4322 29 -93.2121 30 -93.2121 31 -93.2121 32 -93.2121 33 -74.2683 34 -74.2683 35 -74.2683 36 -74.2683 37 -74.3398 38 -74.3398 39 -74.3398 40 -74.3398 41 -74.3923 42 -74.3923 43 -74.3923 44 -74.3923 45 -74.4831 46 -74.4831 47 -74.4831 48 -74.4831 49 -74.4214 50 -74.4214 51 -74.4214 52 -74.4214 53 -74.4272 54 -74.4272 55 -74.4272 56 -74.4272 57 -74.4604 58 -74.4604 59 -74.4604 60 -74.4604 61 -74.0493 62 -74.0493 63 -74.0493 64 -74.0493 65 -75.9175 66 -75.9175 67 -75.4862 68 -75.4862 69 -75.0687 70 -75.0687 71 -75.0687 72 -75.0687 73 -74.6211 74 -74.6211 75 -74.6211 76 -74.6211 77 -74.9173 78 -74.9173 79 -74.9173 80 -74.9173 81 -74.9535 82 -74.9535 83 -74.9535 84 -74.9535 85 -75.1447 86 -75.1447 87 -39.0557 88 -39.0557 89 -39.7704 90 -39.7704 91 -38.2355 92 -38.2355 93 -39.6701 94 -39.6701 95 -38.1665 96 -38.1665 97 -38.1665 98 -38.1665 99 -38.6816 100 -38.6815 101 -38.6816 102 -38.6815 103 -37.9091 104 -37.9092 105 -37.9091 106 -37.9092 107 -38.5107 108 -38.5107 109 -38.5107 110 -38.5107 111 -38.5597 112 -38.5597 113 -38.5597 114 -38.5597 115 -38.6839 116 -38.6839 117 -38.6839 118 -38.6839 119 -38.5248 120 -38.5248 121 -38.5248 122 -38.5248 123 -38.1704 124 -38.1705 125 -38.1704 126 -38.1705 127 -38.5979 128 -38.5979 129 -38.7466 130 -38.7466 E-fermi : -0.2347 XC(G=0): -8.6444 alpha+bet : -7.8850 Fermi energy: -0.2347462761 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9160 2.00000 2 -27.9160 2.00000 3 -27.6540 2.00000 4 -27.6539 2.00000 5 -27.5782 2.00000 6 -27.5782 2.00000 7 -27.5709 2.00000 8 -27.5709 2.00000 9 -23.3456 2.00000 10 -23.3353 2.00000 11 -23.2773 2.00000 12 -23.2742 2.00000 13 -23.1457 2.00000 14 -23.1384 2.00000 15 -23.0848 2.00000 16 -23.0786 2.00000 17 -20.6213 2.00000 18 -20.6112 2.00000 19 -20.3644 2.00000 20 -20.3487 2.00000 21 -19.7863 2.00000 22 -19.7830 2.00000 23 -19.7199 2.00000 24 -19.6935 2.00000 25 -19.6819 2.00000 26 -19.6778 2.00000 27 -19.6699 2.00000 28 -19.6652 2.00000 29 -19.6607 2.00000 30 -19.6423 2.00000 31 -19.6367 2.00000 32 -19.5852 2.00000 33 -19.5647 2.00000 34 -19.5496 2.00000 35 -19.4131 2.00000 36 -19.4089 2.00000 37 -19.3196 2.00000 38 -19.3093 2.00000 39 -19.1605 2.00000 40 -19.1295 2.00000 41 -19.1046 2.00000 42 -19.1037 2.00000 43 -19.0904 2.00000 44 -19.0603 2.00000 45 -19.0501 2.00000 46 -19.0425 2.00000 47 -19.0228 2.00000 48 -19.0136 2.00000 49 -18.9984 2.00000 50 -18.9976 2.00000 51 -18.9855 2.00000 52 -18.9643 2.00000 53 -18.9618 2.00000 54 -18.9243 2.00000 55 -18.8922 2.00000 56 -18.8826 2.00000 57 -18.8580 2.00000 58 -18.8562 2.00000 59 -18.8235 2.00000 60 -18.8090 2.00000 61 -18.7705 2.00000 62 -18.7608 2.00000 63 -13.3829 2.00000 64 -13.3820 2.00000 65 -12.9861 2.00000 66 -12.9827 2.00000 67 -12.9653 2.00000 68 -12.9637 2.00000 69 -12.8366 2.00000 70 -12.8366 2.00000 71 -11.4483 2.00000 72 -11.4483 2.00000 73 -11.4236 2.00000 74 -11.4207 2.00000 75 -11.3891 2.00000 76 -11.3888 2.00000 77 -11.1936 2.00000 78 -11.1883 2.00000 79 -11.1828 2.00000 80 -11.1823 2.00000 81 -11.1702 2.00000 82 -11.1635 2.00000 83 -11.1613 2.00000 84 -11.1500 2.00000 85 -11.1238 2.00000 86 -11.1228 2.00000 87 -11.0930 2.00000 88 -11.0911 2.00000 89 -11.0817 2.00000 90 -11.0813 2.00000 91 -11.0793 2.00000 92 -11.0717 2.00000 93 -11.0622 2.00000 94 -11.0602 2.00000 95 -9.4438 2.00000 96 -9.2579 2.00000 97 -9.2139 2.00000 98 -9.1076 2.00000 99 -9.0314 2.00000 100 -8.8420 2.00000 101 -8.8032 2.00000 102 -8.6890 2.00000 103 -8.4535 2.00000 104 -8.4310 2.00000 105 -8.3692 2.00000 106 -8.3356 2.00000 107 -7.7726 2.00000 108 -7.7548 2.00000 109 -7.7422 2.00000 110 -7.6821 2.00000 111 -7.6184 2.00000 112 -7.6175 2.00000 113 -7.5627 2.00000 114 -7.5276 2.00000 115 -7.4938 2.00000 116 -7.4845 2.00000 117 -7.4661 2.00000 118 -7.4606 2.00000 119 -7.4576 2.00000 120 -7.3833 2.00000 121 -7.3318 2.00000 122 -7.2852 2.00000 123 -7.2787 2.00000 124 -7.2106 2.00000 125 -6.9836 2.00000 126 -6.9355 2.00000 127 -6.8838 2.00000 128 -6.8772 2.00000 129 -6.7297 2.00000 130 -6.6811 2.00000 131 -6.5751 2.00000 132 -6.5612 2.00000 133 -6.5584 2.00000 134 -6.5348 2.00000 135 -6.5171 2.00000 136 -6.3973 2.00000 137 -6.3749 2.00000 138 -6.3232 2.00000 139 -6.2414 2.00000 140 -6.2193 2.00000 141 -6.1915 2.00000 142 -6.1713 2.00000 143 -6.1251 2.00000 144 -6.1169 2.00000 145 -5.9968 2.00000 146 -5.9754 2.00000 147 -5.8082 2.00000 148 -5.7495 2.00000 149 -5.5316 2.00000 150 -5.5300 2.00000 151 -5.3845 2.00000 152 -5.3164 2.00000 153 -5.2745 2.00000 154 -5.2669 2.00000 155 -4.9365 2.00000 156 -4.8491 2.00000 157 -4.8432 2.00000 158 -4.6721 2.00000 159 -4.6331 2.00000 160 -4.5432 2.00000 161 -4.5244 2.00000 162 -4.4171 2.00000 163 -4.4117 2.00000 164 -4.2792 2.00000 165 -4.1957 2.00000 166 -4.1618 2.00000 167 -4.0656 2.00000 168 -4.0022 2.00000 169 -3.9095 2.00000 170 -3.7265 2.00000 171 -3.6346 2.00000 172 -3.6141 2.00000 173 -3.5068 2.00000 174 -3.5016 2.00000 175 -3.4802 2.00000 176 -3.4660 2.00000 177 -3.4530 2.00000 178 -3.3766 2.00000 179 -3.3602 2.00000 180 -3.3227 2.00000 181 -3.3072 2.00000 182 -3.2453 2.00000 183 -3.2358 2.00000 184 -3.2115 2.00000 185 -3.1994 2.00000 186 -3.1721 2.00000 187 -3.1297 2.00000 188 -3.0947 2.00000 189 -3.0715 2.00000 190 -3.0298 2.00000 191 -2.9912 2.00000 192 -2.9859 2.00000 193 -2.9684 2.00000 194 -2.9655 2.00000 195 -2.9151 2.00000 196 -2.8858 2.00000 197 -2.8597 2.00000 198 -2.8276 2.00000 199 -2.7928 2.00000 200 -2.7664 2.00000 201 -2.7394 2.00000 202 -2.6410 2.00000 203 -2.6078 2.00000 204 -2.5922 2.00000 205 -2.5548 2.00000 206 -2.5522 2.00000 207 -2.5257 2.00000 208 -2.4664 2.00000 209 -2.4186 2.00000 210 -2.4114 2.00000 211 -2.4112 2.00000 212 -2.2988 2.00000 213 -2.2838 2.00000 214 -2.2798 2.00000 215 -2.2703 2.00000 216 -2.2490 2.00000 217 -2.2447 2.00000 218 -2.1453 2.00000 219 -2.0857 2.00000 220 -2.0589 2.00000 221 -2.0415 2.00000 222 -2.0242 2.00000 223 -2.0169 2.00000 224 -1.8004 2.00000 225 -1.7724 2.00000 226 -1.7715 2.00000 227 -1.7652 2.00000 228 -1.7015 2.00000 229 -1.6393 2.00000 230 -1.6111 2.00000 231 -1.5920 2.00000 232 -1.5724 2.00000 233 -1.5459 2.00000 234 -1.5357 2.00000 235 -1.4698 2.00000 236 -1.4681 2.00000 237 -1.4346 2.00000 238 -1.3971 2.00000 239 -1.3541 2.00000 240 -1.3381 2.00000 241 -1.3308 2.00000 242 -1.3135 2.00000 243 -1.2410 2.00000 244 -1.2039 2.00000 245 -1.1989 2.00000 246 -1.1287 2.00000 247 -1.1075 2.00000 248 -1.1034 2.00000 249 -1.0670 2.00000 250 -1.0411 2.00000 251 -1.0247 2.00000 252 -0.9996 2.00000 253 -0.9978 2.00000 254 -0.9683 2.00000 255 -0.9547 2.00000 256 -0.9435 2.00000 257 -0.9031 2.00000 258 -0.8823 2.00000 259 -0.8743 2.00000 260 -0.8723 2.00000 261 -0.8709 2.00000 262 -0.8669 2.00000 263 -0.8271 2.00000 264 -0.8000 2.00000 265 -0.7673 2.00000 266 -0.7569 2.00000 267 -0.7569 2.00000 268 -0.7385 2.00000 269 -0.7077 2.00000 270 -0.7035 2.00000 271 -0.7026 2.00000 272 -0.6971 2.00000 273 -0.6701 2.00000 274 -0.6525 2.00000 275 -0.5847 2.00000 276 -0.5753 2.00000 277 -0.5712 2.00000 278 -0.5612 2.00000 279 -0.4948 2.00000 280 -0.4751 2.00000 281 4.5466 0.00000 282 5.4596 0.00000 283 5.8320 0.00000 284 6.1958 0.00000 285 6.2593 0.00000 286 6.4987 0.00000 287 6.5850 0.00000 288 6.6583 0.00000 289 6.6674 0.00000 290 6.6812 0.00000 291 7.0595 0.00000 292 7.0720 0.00000 293 7.0778 0.00000 294 7.2076 0.00000 295 7.2806 0.00000 296 7.3576 0.00000 297 7.4262 0.00000 298 7.4547 0.00000 299 7.5539 0.00000 300 7.6049 0.00000 301 7.6618 0.00000 302 7.7183 0.00000 303 7.7212 0.00000 304 7.8018 0.00000 305 7.8113 0.00000 306 7.8484 0.00000 307 7.9492 0.00000 308 7.9519 0.00000 309 7.9700 0.00000 310 7.9754 0.00000 311 8.0280 0.00000 312 8.0948 0.00000 313 8.0981 0.00000 314 8.1115 0.00000 315 8.1773 0.00000 316 8.2166 0.00000 317 8.2422 0.00000 318 8.2539 0.00000 319 8.2618 0.00000 320 8.2730 0.00000 321 8.2956 0.00000 322 8.3149 0.00000 323 8.4104 0.00000 324 8.4453 0.00000 325 8.4471 0.00000 326 8.4795 0.00000 327 8.5189 0.00000 328 8.5226 0.00000 329 8.5448 0.00000 330 8.6649 0.00000 331 8.7039 0.00000 332 8.7088 0.00000 333 8.7318 0.00000 334 8.7547 0.00000 335 8.8183 0.00000 336 8.8393 0.00000 337 8.8534 0.00000 338 8.9164 0.00000 339 8.9185 0.00000 340 8.9560 0.00000 341 8.9609 0.00000 342 8.9643 0.00000 343 9.0313 0.00000 344 9.0344 0.00000 345 9.0782 0.00000 346 9.0950 0.00000 347 9.1244 0.00000 348 9.1830 0.00000 349 9.2129 0.00000 350 9.2318 0.00000 351 9.2497 0.00000 352 9.2709 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9160 2.00000 2 -27.9160 2.00000 3 -27.6540 2.00000 4 -27.6540 2.00000 5 -27.5782 2.00000 6 -27.5782 2.00000 7 -27.5709 2.00000 8 -27.5709 2.00000 9 -23.3447 2.00000 10 -23.3363 2.00000 11 -23.2782 2.00000 12 -23.2732 2.00000 13 -23.1463 2.00000 14 -23.1378 2.00000 15 -23.0841 2.00000 16 -23.0792 2.00000 17 -20.6214 2.00000 18 -20.6112 2.00000 19 -20.3644 2.00000 20 -20.3488 2.00000 21 -19.7847 2.00000 22 -19.7844 2.00000 23 -19.7156 2.00000 24 -19.7035 2.00000 25 -19.6775 2.00000 26 -19.6768 2.00000 27 -19.6726 2.00000 28 -19.6654 2.00000 29 -19.6607 2.00000 30 -19.6390 2.00000 31 -19.6250 2.00000 32 -19.6068 2.00000 33 -19.5558 2.00000 34 -19.5494 2.00000 35 -19.4133 2.00000 36 -19.4074 2.00000 37 -19.3180 2.00000 38 -19.3111 2.00000 39 -19.1596 2.00000 40 -19.1360 2.00000 41 -19.1068 2.00000 42 -19.1008 2.00000 43 -19.0839 2.00000 44 -19.0690 2.00000 45 -19.0419 2.00000 46 -19.0387 2.00000 47 -19.0261 2.00000 48 -19.0151 2.00000 49 -19.0073 2.00000 50 -18.9878 2.00000 51 -18.9847 2.00000 52 -18.9688 2.00000 53 -18.9596 2.00000 54 -18.9236 2.00000 55 -18.8919 2.00000 56 -18.8849 2.00000 57 -18.8568 2.00000 58 -18.8563 2.00000 59 -18.8226 2.00000 60 -18.8098 2.00000 61 -18.7713 2.00000 62 -18.7601 2.00000 63 -13.3826 2.00000 64 -13.3823 2.00000 65 -12.9851 2.00000 66 -12.9837 2.00000 67 -12.9648 2.00000 68 -12.9641 2.00000 69 -12.8371 2.00000 70 -12.8359 2.00000 71 -11.4487 2.00000 72 -11.4481 2.00000 73 -11.4227 2.00000 74 -11.4216 2.00000 75 -11.3891 2.00000 76 -11.3888 2.00000 77 -11.1911 2.00000 78 -11.1908 2.00000 79 -11.1840 2.00000 80 -11.1839 2.00000 81 -11.1660 2.00000 82 -11.1648 2.00000 83 -11.1571 2.00000 84 -11.1558 2.00000 85 -11.1229 2.00000 86 -11.1227 2.00000 87 -11.0924 2.00000 88 -11.0923 2.00000 89 -11.0821 2.00000 90 -11.0814 2.00000 91 -11.0759 2.00000 92 -11.0754 2.00000 93 -11.0609 2.00000 94 -11.0608 2.00000 95 -9.4075 2.00000 96 -9.3392 2.00000 97 -9.1756 2.00000 98 -9.1099 2.00000 99 -8.9741 2.00000 100 -8.9047 2.00000 101 -8.7632 2.00000 102 -8.7210 2.00000 103 -8.4536 2.00000 104 -8.4323 2.00000 105 -8.3664 2.00000 106 -8.3327 2.00000 107 -7.7680 2.00000 108 -7.7526 2.00000 109 -7.7454 2.00000 110 -7.6902 2.00000 111 -7.6169 2.00000 112 -7.5948 2.00000 113 -7.5662 2.00000 114 -7.5296 2.00000 115 -7.4927 2.00000 116 -7.4858 2.00000 117 -7.4697 2.00000 118 -7.4439 2.00000 119 -7.4270 2.00000 120 -7.4051 2.00000 121 -7.3528 2.00000 122 -7.3089 2.00000 123 -7.2636 2.00000 124 -7.2133 2.00000 125 -6.9811 2.00000 126 -6.9515 2.00000 127 -6.9040 2.00000 128 -6.9039 2.00000 129 -6.6463 2.00000 130 -6.6463 2.00000 131 -6.6289 2.00000 132 -6.6098 2.00000 133 -6.5249 2.00000 134 -6.5235 2.00000 135 -6.4689 2.00000 136 -6.4074 2.00000 137 -6.3877 2.00000 138 -6.3666 2.00000 139 -6.2292 2.00000 140 -6.2189 2.00000 141 -6.1928 2.00000 142 -6.1752 2.00000 143 -6.1188 2.00000 144 -6.1179 2.00000 145 -6.0069 2.00000 146 -5.9640 2.00000 147 -5.7966 2.00000 148 -5.7613 2.00000 149 -5.5277 2.00000 150 -5.5238 2.00000 151 -5.3865 2.00000 152 -5.3088 2.00000 153 -5.2824 2.00000 154 -5.2754 2.00000 155 -4.8904 2.00000 156 -4.8902 2.00000 157 -4.7948 2.00000 158 -4.7269 2.00000 159 -4.6434 2.00000 160 -4.5264 2.00000 161 -4.4977 2.00000 162 -4.4429 2.00000 163 -4.4191 2.00000 164 -4.2562 2.00000 165 -4.2064 2.00000 166 -4.1737 2.00000 167 -4.0561 2.00000 168 -4.0120 2.00000 169 -3.9207 2.00000 170 -3.7363 2.00000 171 -3.6077 2.00000 172 -3.5786 2.00000 173 -3.5398 2.00000 174 -3.5333 2.00000 175 -3.4739 2.00000 176 -3.4592 2.00000 177 -3.4262 2.00000 178 -3.4109 2.00000 179 -3.3646 2.00000 180 -3.3634 2.00000 181 -3.2746 2.00000 182 -3.2496 2.00000 183 -3.2080 2.00000 184 -3.1962 2.00000 185 -3.1628 2.00000 186 -3.1556 2.00000 187 -3.1344 2.00000 188 -3.1230 2.00000 189 -3.0803 2.00000 190 -3.0641 2.00000 191 -3.0028 2.00000 192 -2.9783 2.00000 193 -2.9567 2.00000 194 -2.9460 2.00000 195 -2.9124 2.00000 196 -2.8986 2.00000 197 -2.8846 2.00000 198 -2.8605 2.00000 199 -2.8041 2.00000 200 -2.7514 2.00000 201 -2.6818 2.00000 202 -2.6779 2.00000 203 -2.5896 2.00000 204 -2.5870 2.00000 205 -2.5609 2.00000 206 -2.5538 2.00000 207 -2.4825 2.00000 208 -2.4670 2.00000 209 -2.4347 2.00000 210 -2.4067 2.00000 211 -2.3340 2.00000 212 -2.3166 2.00000 213 -2.3036 2.00000 214 -2.2860 2.00000 215 -2.2823 2.00000 216 -2.2683 2.00000 217 -2.1992 2.00000 218 -2.1897 2.00000 219 -2.0779 2.00000 220 -2.0611 2.00000 221 -2.0538 2.00000 222 -2.0420 2.00000 223 -1.9720 2.00000 224 -1.8262 2.00000 225 -1.7929 2.00000 226 -1.7659 2.00000 227 -1.7357 2.00000 228 -1.7287 2.00000 229 -1.6195 2.00000 230 -1.6154 2.00000 231 -1.5767 2.00000 232 -1.5707 2.00000 233 -1.5667 2.00000 234 -1.5117 2.00000 235 -1.4851 2.00000 236 -1.4782 2.00000 237 -1.4269 2.00000 238 -1.4117 2.00000 239 -1.3524 2.00000 240 -1.3407 2.00000 241 -1.3253 2.00000 242 -1.3151 2.00000 243 -1.2373 2.00000 244 -1.2367 2.00000 245 -1.1878 2.00000 246 -1.1320 2.00000 247 -1.1048 2.00000 248 -1.0928 2.00000 249 -1.0477 2.00000 250 -1.0302 2.00000 251 -1.0231 2.00000 252 -1.0111 2.00000 253 -0.9984 2.00000 254 -0.9818 2.00000 255 -0.9491 2.00000 256 -0.9476 2.00000 257 -0.9130 2.00000 258 -0.8921 2.00000 259 -0.8879 2.00000 260 -0.8786 2.00000 261 -0.8597 2.00000 262 -0.8377 2.00000 263 -0.8014 2.00000 264 -0.7843 2.00000 265 -0.7653 2.00000 266 -0.7636 2.00000 267 -0.7547 2.00000 268 -0.7492 2.00000 269 -0.7273 2.00000 270 -0.7124 2.00000 271 -0.6980 2.00000 272 -0.6913 2.00000 273 -0.6725 2.00000 274 -0.6663 2.00000 275 -0.6116 2.00000 276 -0.5766 2.00000 277 -0.5673 2.00000 278 -0.5244 2.00000 279 -0.5042 2.00000 280 -0.4833 2.00000 281 4.8778 0.00000 282 5.0036 0.00000 283 5.9161 0.00000 284 6.0581 0.00000 285 6.2817 0.00000 286 6.4052 0.00000 287 6.5336 0.00000 288 6.6724 0.00000 289 6.7409 0.00000 290 6.9533 0.00000 291 6.9824 0.00000 292 7.0636 0.00000 293 7.2096 0.00000 294 7.2495 0.00000 295 7.3338 0.00000 296 7.3470 0.00000 297 7.3970 0.00000 298 7.5202 0.00000 299 7.5544 0.00000 300 7.6135 0.00000 301 7.6279 0.00000 302 7.6811 0.00000 303 7.7311 0.00000 304 7.7894 0.00000 305 7.8076 0.00000 306 7.8192 0.00000 307 7.8708 0.00000 308 7.9223 0.00000 309 7.9755 0.00000 310 7.9915 0.00000 311 8.0082 0.00000 312 8.0596 0.00000 313 8.0806 0.00000 314 8.1482 0.00000 315 8.1600 0.00000 316 8.1824 0.00000 317 8.1934 0.00000 318 8.2310 0.00000 319 8.2557 0.00000 320 8.2626 0.00000 321 8.3294 0.00000 322 8.3399 0.00000 323 8.4077 0.00000 324 8.4481 0.00000 325 8.4778 0.00000 326 8.5218 0.00000 327 8.5492 0.00000 328 8.5799 0.00000 329 8.6247 0.00000 330 8.6414 0.00000 331 8.6811 0.00000 332 8.7135 0.00000 333 8.7451 0.00000 334 8.7642 0.00000 335 8.7850 0.00000 336 8.8042 0.00000 337 8.8595 0.00000 338 8.8772 0.00000 339 8.8922 0.00000 340 8.9086 0.00000 341 8.9173 0.00000 342 8.9584 0.00000 343 8.9765 0.00000 344 9.0614 0.00000 345 9.1091 0.00000 346 9.1121 0.00000 347 9.1267 0.00000 348 9.1743 0.00000 349 9.2319 0.00000 350 9.2422 0.00000 351 9.2964 0.00000 352 9.2979 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9160 2.00000 2 -27.9160 2.00000 3 -27.6540 2.00000 4 -27.6539 2.00000 5 -27.5782 2.00000 6 -27.5781 2.00000 7 -27.5709 2.00000 8 -27.5709 2.00000 9 -23.3437 2.00000 10 -23.3373 2.00000 11 -23.2794 2.00000 12 -23.2722 2.00000 13 -23.1470 2.00000 14 -23.1371 2.00000 15 -23.0835 2.00000 16 -23.0799 2.00000 17 -20.6214 2.00000 18 -20.6112 2.00000 19 -20.3643 2.00000 20 -20.3488 2.00000 21 -19.7847 2.00000 22 -19.7844 2.00000 23 -19.7093 2.00000 24 -19.7088 2.00000 25 -19.6848 2.00000 26 -19.6788 2.00000 27 -19.6745 2.00000 28 -19.6680 2.00000 29 -19.6451 2.00000 30 -19.6337 2.00000 31 -19.6282 2.00000 32 -19.6128 2.00000 33 -19.5620 2.00000 34 -19.5425 2.00000 35 -19.4136 2.00000 36 -19.4075 2.00000 37 -19.3172 2.00000 38 -19.3120 2.00000 39 -19.1586 2.00000 40 -19.1413 2.00000 41 -19.1116 2.00000 42 -19.0935 2.00000 43 -19.0855 2.00000 44 -19.0539 2.00000 45 -19.0528 2.00000 46 -19.0428 2.00000 47 -19.0230 2.00000 48 -19.0151 2.00000 49 -19.0026 2.00000 50 -18.9946 2.00000 51 -18.9812 2.00000 52 -18.9722 2.00000 53 -18.9591 2.00000 54 -18.9230 2.00000 55 -18.8895 2.00000 56 -18.8865 2.00000 57 -18.8584 2.00000 58 -18.8553 2.00000 59 -18.8214 2.00000 60 -18.8108 2.00000 61 -18.7723 2.00000 62 -18.7594 2.00000 63 -13.3832 2.00000 64 -13.3817 2.00000 65 -12.9866 2.00000 66 -12.9823 2.00000 67 -12.9656 2.00000 68 -12.9630 2.00000 69 -12.8376 2.00000 70 -12.8352 2.00000 71 -11.4491 2.00000 72 -11.4479 2.00000 73 -11.4224 2.00000 74 -11.4218 2.00000 75 -11.3890 2.00000 76 -11.3890 2.00000 77 -11.1931 2.00000 78 -11.1882 2.00000 79 -11.1826 2.00000 80 -11.1824 2.00000 81 -11.1720 2.00000 82 -11.1631 2.00000 83 -11.1608 2.00000 84 -11.1511 2.00000 85 -11.1251 2.00000 86 -11.1223 2.00000 87 -11.0933 2.00000 88 -11.0906 2.00000 89 -11.0832 2.00000 90 -11.0801 2.00000 91 -11.0800 2.00000 92 -11.0710 2.00000 93 -11.0621 2.00000 94 -11.0604 2.00000 95 -9.4446 2.00000 96 -9.2462 2.00000 97 -9.1926 2.00000 98 -9.0698 2.00000 99 -9.0615 2.00000 100 -8.8936 2.00000 101 -8.8566 2.00000 102 -8.6164 2.00000 103 -8.4539 2.00000 104 -8.4395 2.00000 105 -8.3679 2.00000 106 -8.3323 2.00000 107 -7.7663 2.00000 108 -7.7569 2.00000 109 -7.7403 2.00000 110 -7.7029 2.00000 111 -7.6042 2.00000 112 -7.5613 2.00000 113 -7.5501 2.00000 114 -7.5480 2.00000 115 -7.5160 2.00000 116 -7.4854 2.00000 117 -7.4659 2.00000 118 -7.4601 2.00000 119 -7.4136 2.00000 120 -7.4016 2.00000 121 -7.3719 2.00000 122 -7.3267 2.00000 123 -7.2791 2.00000 124 -7.2068 2.00000 125 -6.9826 2.00000 126 -6.9091 2.00000 127 -6.9058 2.00000 128 -6.8753 2.00000 129 -6.7412 2.00000 130 -6.6968 2.00000 131 -6.5724 2.00000 132 -6.5568 2.00000 133 -6.5477 2.00000 134 -6.4793 2.00000 135 -6.4634 2.00000 136 -6.4084 2.00000 137 -6.4060 2.00000 138 -6.3830 2.00000 139 -6.2514 2.00000 140 -6.2034 2.00000 141 -6.1889 2.00000 142 -6.1643 2.00000 143 -6.1301 2.00000 144 -6.1118 2.00000 145 -6.0202 2.00000 146 -5.9481 2.00000 147 -5.7865 2.00000 148 -5.7741 2.00000 149 -5.5267 2.00000 150 -5.5160 2.00000 151 -5.3864 2.00000 152 -5.3344 2.00000 153 -5.3077 2.00000 154 -5.2269 2.00000 155 -4.9138 2.00000 156 -4.8672 2.00000 157 -4.7533 2.00000 158 -4.7351 2.00000 159 -4.6905 2.00000 160 -4.5083 2.00000 161 -4.4958 2.00000 162 -4.4814 2.00000 163 -4.3954 2.00000 164 -4.2441 2.00000 165 -4.2099 2.00000 166 -4.1919 2.00000 167 -4.0633 2.00000 168 -3.9965 2.00000 169 -3.9259 2.00000 170 -3.7194 2.00000 171 -3.6244 2.00000 172 -3.6180 2.00000 173 -3.5658 2.00000 174 -3.4881 2.00000 175 -3.4777 2.00000 176 -3.4467 2.00000 177 -3.4301 2.00000 178 -3.4195 2.00000 179 -3.3904 2.00000 180 -3.3478 2.00000 181 -3.2637 2.00000 182 -3.2487 2.00000 183 -3.2235 2.00000 184 -3.1998 2.00000 185 -3.1987 2.00000 186 -3.1179 2.00000 187 -3.1108 2.00000 188 -3.1027 2.00000 189 -3.0743 2.00000 190 -3.0728 2.00000 191 -2.9841 2.00000 192 -2.9802 2.00000 193 -2.9669 2.00000 194 -2.9218 2.00000 195 -2.9050 2.00000 196 -2.9013 2.00000 197 -2.8841 2.00000 198 -2.8759 2.00000 199 -2.7703 2.00000 200 -2.7597 2.00000 201 -2.6896 2.00000 202 -2.6046 2.00000 203 -2.5975 2.00000 204 -2.5893 2.00000 205 -2.5692 2.00000 206 -2.5679 2.00000 207 -2.5568 2.00000 208 -2.4451 2.00000 209 -2.4362 2.00000 210 -2.3979 2.00000 211 -2.3620 2.00000 212 -2.3319 2.00000 213 -2.3106 2.00000 214 -2.2754 2.00000 215 -2.2620 2.00000 216 -2.2543 2.00000 217 -2.2134 2.00000 218 -2.1762 2.00000 219 -2.1058 2.00000 220 -2.0565 2.00000 221 -2.0415 2.00000 222 -2.0152 2.00000 223 -2.0102 2.00000 224 -1.8129 2.00000 225 -1.8086 2.00000 226 -1.7819 2.00000 227 -1.7320 2.00000 228 -1.7074 2.00000 229 -1.6362 2.00000 230 -1.6023 2.00000 231 -1.5850 2.00000 232 -1.5732 2.00000 233 -1.5306 2.00000 234 -1.5195 2.00000 235 -1.4824 2.00000 236 -1.4795 2.00000 237 -1.4470 2.00000 238 -1.4000 2.00000 239 -1.3598 2.00000 240 -1.3466 2.00000 241 -1.3252 2.00000 242 -1.3098 2.00000 243 -1.2932 2.00000 244 -1.2223 2.00000 245 -1.1980 2.00000 246 -1.1245 2.00000 247 -1.0850 2.00000 248 -1.0842 2.00000 249 -1.0395 2.00000 250 -1.0215 2.00000 251 -1.0212 2.00000 252 -1.0178 2.00000 253 -0.9970 2.00000 254 -0.9950 2.00000 255 -0.9524 2.00000 256 -0.9146 2.00000 257 -0.9060 2.00000 258 -0.8954 2.00000 259 -0.8947 2.00000 260 -0.8695 2.00000 261 -0.8274 2.00000 262 -0.8169 2.00000 263 -0.8151 2.00000 264 -0.8098 2.00000 265 -0.7954 2.00000 266 -0.7669 2.00000 267 -0.7659 2.00000 268 -0.7649 2.00000 269 -0.7302 2.00000 270 -0.7151 2.00000 271 -0.6934 2.00000 272 -0.6783 2.00000 273 -0.6750 2.00000 274 -0.6620 2.00000 275 -0.6067 2.00000 276 -0.5963 2.00000 277 -0.5660 2.00000 278 -0.5338 2.00000 279 -0.4872 2.00000 280 -0.4772 2.00000 281 5.0238 0.00000 282 5.2098 0.00000 283 5.3125 0.00000 284 6.0936 0.00000 285 6.2571 0.00000 286 6.4869 0.00000 287 6.5934 0.00000 288 6.6553 0.00000 289 6.7905 0.00000 290 6.8278 0.00000 291 7.1049 0.00000 292 7.1236 0.00000 293 7.2247 0.00000 294 7.2573 0.00000 295 7.3488 0.00000 296 7.4355 0.00000 297 7.5252 0.00000 298 7.5295 0.00000 299 7.5399 0.00000 300 7.5942 0.00000 301 7.6073 0.00000 302 7.6926 0.00000 303 7.7530 0.00000 304 7.8103 0.00000 305 7.8172 0.00000 306 7.8201 0.00000 307 7.8416 0.00000 308 7.9129 0.00000 309 7.9215 0.00000 310 7.9621 0.00000 311 7.9859 0.00000 312 8.0247 0.00000 313 8.0874 0.00000 314 8.0980 0.00000 315 8.1132 0.00000 316 8.1981 0.00000 317 8.2625 0.00000 318 8.2690 0.00000 319 8.2700 0.00000 320 8.2974 0.00000 321 8.3204 0.00000 322 8.3886 0.00000 323 8.4133 0.00000 324 8.4322 0.00000 325 8.4484 0.00000 326 8.4963 0.00000 327 8.5269 0.00000 328 8.5666 0.00000 329 8.6028 0.00000 330 8.6187 0.00000 331 8.6354 0.00000 332 8.6835 0.00000 333 8.7541 0.00000 334 8.7594 0.00000 335 8.7672 0.00000 336 8.8121 0.00000 337 8.8208 0.00000 338 8.8343 0.00000 339 8.8415 0.00000 340 8.9383 0.00000 341 8.9583 0.00000 342 8.9947 0.00000 343 9.0274 0.00000 344 9.0295 0.00000 345 9.0500 0.00000 346 9.0637 0.00000 347 9.1173 0.00000 348 9.2072 0.00000 349 9.2515 0.00000 350 9.2644 0.00000 351 9.2951 0.00000 352 9.3101 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9160 2.00000 2 -27.9160 2.00000 3 -27.6540 2.00000 4 -27.6539 2.00000 5 -27.5782 2.00000 6 -27.5781 2.00000 7 -27.5709 2.00000 8 -27.5709 2.00000 9 -23.3452 2.00000 10 -23.3349 2.00000 11 -23.2770 2.00000 12 -23.2740 2.00000 13 -23.1461 2.00000 14 -23.1388 2.00000 15 -23.0849 2.00000 16 -23.0787 2.00000 17 -20.6165 2.00000 18 -20.6160 2.00000 19 -20.3594 2.00000 20 -20.3539 2.00000 21 -19.7905 2.00000 22 -19.7814 2.00000 23 -19.7500 2.00000 24 -19.6792 2.00000 25 -19.6782 2.00000 26 -19.6712 2.00000 27 -19.6654 2.00000 28 -19.6599 2.00000 29 -19.6565 2.00000 30 -19.6470 2.00000 31 -19.6269 2.00000 32 -19.5885 2.00000 33 -19.5590 2.00000 34 -19.5551 2.00000 35 -19.4534 2.00000 36 -19.3624 2.00000 37 -19.3470 2.00000 38 -19.2781 2.00000 39 -19.1546 2.00000 40 -19.1287 2.00000 41 -19.1088 2.00000 42 -19.1056 2.00000 43 -19.0860 2.00000 44 -19.0602 2.00000 45 -19.0491 2.00000 46 -19.0486 2.00000 47 -19.0267 2.00000 48 -19.0120 2.00000 49 -19.0112 2.00000 50 -18.9907 2.00000 51 -18.9900 2.00000 52 -18.9639 2.00000 53 -18.9631 2.00000 54 -18.9229 2.00000 55 -18.8917 2.00000 56 -18.8883 2.00000 57 -18.8601 2.00000 58 -18.8551 2.00000 59 -18.8227 2.00000 60 -18.8081 2.00000 61 -18.7699 2.00000 62 -18.7601 2.00000 63 -13.3867 2.00000 64 -13.3867 2.00000 65 -12.9855 2.00000 66 -12.9817 2.00000 67 -12.9580 2.00000 68 -12.9578 2.00000 69 -12.8373 2.00000 70 -12.8354 2.00000 71 -11.4503 2.00000 72 -11.4492 2.00000 73 -11.4233 2.00000 74 -11.4216 2.00000 75 -11.3935 2.00000 76 -11.3930 2.00000 77 -11.1928 2.00000 78 -11.1856 2.00000 79 -11.1829 2.00000 80 -11.1812 2.00000 81 -11.1700 2.00000 82 -11.1633 2.00000 83 -11.1623 2.00000 84 -11.1509 2.00000 85 -11.1237 2.00000 86 -11.1227 2.00000 87 -11.0927 2.00000 88 -11.0907 2.00000 89 -11.0836 2.00000 90 -11.0810 2.00000 91 -11.0784 2.00000 92 -11.0725 2.00000 93 -11.0621 2.00000 94 -11.0597 2.00000 95 -9.3407 2.00000 96 -9.2280 2.00000 97 -9.1376 2.00000 98 -9.1111 2.00000 99 -8.9870 2.00000 100 -8.9631 2.00000 101 -8.9071 2.00000 102 -8.8103 2.00000 103 -8.4457 2.00000 104 -8.4412 2.00000 105 -8.3616 2.00000 106 -8.3511 2.00000 107 -7.7477 2.00000 108 -7.7445 2.00000 109 -7.7441 2.00000 110 -7.7234 2.00000 111 -7.6185 2.00000 112 -7.5875 2.00000 113 -7.5584 2.00000 114 -7.5106 2.00000 115 -7.4981 2.00000 116 -7.4785 2.00000 117 -7.4719 2.00000 118 -7.4408 2.00000 119 -7.4323 2.00000 120 -7.3921 2.00000 121 -7.3348 2.00000 122 -7.2900 2.00000 123 -7.2881 2.00000 124 -7.2088 2.00000 125 -6.9865 2.00000 126 -6.9754 2.00000 127 -6.8486 2.00000 128 -6.8035 2.00000 129 -6.7053 2.00000 130 -6.6842 2.00000 131 -6.5959 2.00000 132 -6.5678 2.00000 133 -6.5328 2.00000 134 -6.4719 2.00000 135 -6.4509 2.00000 136 -6.3885 2.00000 137 -6.3425 2.00000 138 -6.3228 2.00000 139 -6.3057 2.00000 140 -6.2933 2.00000 141 -6.2746 2.00000 142 -6.1599 2.00000 143 -6.1427 2.00000 144 -6.1381 2.00000 145 -5.9804 2.00000 146 -5.9756 2.00000 147 -5.8063 2.00000 148 -5.7375 2.00000 149 -5.5468 2.00000 150 -5.5310 2.00000 151 -5.3973 2.00000 152 -5.2995 2.00000 153 -5.2426 2.00000 154 -5.2333 2.00000 155 -4.9550 2.00000 156 -4.8757 2.00000 157 -4.8075 2.00000 158 -4.6856 2.00000 159 -4.6463 2.00000 160 -4.5769 2.00000 161 -4.4942 2.00000 162 -4.4249 2.00000 163 -4.3947 2.00000 164 -4.2445 2.00000 165 -4.2209 2.00000 166 -4.1753 2.00000 167 -4.0743 2.00000 168 -3.9732 2.00000 169 -3.8883 2.00000 170 -3.8149 2.00000 171 -3.6361 2.00000 172 -3.5712 2.00000 173 -3.5489 2.00000 174 -3.5378 2.00000 175 -3.4851 2.00000 176 -3.4251 2.00000 177 -3.4219 2.00000 178 -3.4080 2.00000 179 -3.3968 2.00000 180 -3.3516 2.00000 181 -3.2089 2.00000 182 -3.1923 2.00000 183 -3.1763 2.00000 184 -3.1664 2.00000 185 -3.1593 2.00000 186 -3.1281 2.00000 187 -3.1023 2.00000 188 -3.0987 2.00000 189 -3.0743 2.00000 190 -3.0691 2.00000 191 -3.0535 2.00000 192 -2.9995 2.00000 193 -2.9955 2.00000 194 -2.9636 2.00000 195 -2.9101 2.00000 196 -2.8699 2.00000 197 -2.8356 2.00000 198 -2.8260 2.00000 199 -2.8242 2.00000 200 -2.7601 2.00000 201 -2.6992 2.00000 202 -2.6687 2.00000 203 -2.6296 2.00000 204 -2.6258 2.00000 205 -2.5910 2.00000 206 -2.5665 2.00000 207 -2.5369 2.00000 208 -2.5233 2.00000 209 -2.4503 2.00000 210 -2.4429 2.00000 211 -2.4157 2.00000 212 -2.3814 2.00000 213 -2.2615 2.00000 214 -2.2377 2.00000 215 -2.2271 2.00000 216 -2.2066 2.00000 217 -2.1881 2.00000 218 -2.1278 2.00000 219 -2.0668 2.00000 220 -2.0629 2.00000 221 -1.9930 2.00000 222 -1.9810 2.00000 223 -1.8629 2.00000 224 -1.7968 2.00000 225 -1.7898 2.00000 226 -1.7743 2.00000 227 -1.7699 2.00000 228 -1.7109 2.00000 229 -1.6429 2.00000 230 -1.6372 2.00000 231 -1.5989 2.00000 232 -1.5630 2.00000 233 -1.5550 2.00000 234 -1.5513 2.00000 235 -1.5441 2.00000 236 -1.5252 2.00000 237 -1.5003 2.00000 238 -1.4583 2.00000 239 -1.3623 2.00000 240 -1.3249 2.00000 241 -1.3138 2.00000 242 -1.3123 2.00000 243 -1.2127 2.00000 244 -1.1970 2.00000 245 -1.1419 2.00000 246 -1.1181 2.00000 247 -1.1039 2.00000 248 -1.0980 2.00000 249 -1.0800 2.00000 250 -1.0335 2.00000 251 -1.0251 2.00000 252 -1.0184 2.00000 253 -0.9874 2.00000 254 -0.9676 2.00000 255 -0.9546 2.00000 256 -0.9463 2.00000 257 -0.9195 2.00000 258 -0.8970 2.00000 259 -0.8952 2.00000 260 -0.8727 2.00000 261 -0.8726 2.00000 262 -0.8146 2.00000 263 -0.8075 2.00000 264 -0.8068 2.00000 265 -0.7984 2.00000 266 -0.7917 2.00000 267 -0.7730 2.00000 268 -0.7685 2.00000 269 -0.7350 2.00000 270 -0.7321 2.00000 271 -0.7311 2.00000 272 -0.7034 2.00000 273 -0.6892 2.00000 274 -0.6218 2.00000 275 -0.5872 2.00000 276 -0.5719 2.00000 277 -0.5692 2.00000 278 -0.5563 2.00000 279 -0.4905 2.00000 280 -0.4684 2.00000 281 5.1017 0.00000 282 5.2140 0.00000 283 5.9274 0.00000 284 6.0563 0.00000 285 6.1486 0.00000 286 6.2105 0.00000 287 6.6138 0.00000 288 6.7024 0.00000 289 6.7571 0.00000 290 6.9498 0.00000 291 6.9618 0.00000 292 7.0380 0.00000 293 7.0591 0.00000 294 7.0961 0.00000 295 7.3230 0.00000 296 7.3482 0.00000 297 7.3899 0.00000 298 7.5168 0.00000 299 7.5197 0.00000 300 7.5585 0.00000 301 7.5812 0.00000 302 7.6222 0.00000 303 7.6986 0.00000 304 7.7563 0.00000 305 7.7709 0.00000 306 7.7891 0.00000 307 7.8781 0.00000 308 7.9062 0.00000 309 7.9719 0.00000 310 8.0046 0.00000 311 8.0526 0.00000 312 8.0560 0.00000 313 8.0723 0.00000 314 8.1041 0.00000 315 8.1091 0.00000 316 8.1613 0.00000 317 8.1778 0.00000 318 8.2249 0.00000 319 8.2744 0.00000 320 8.3718 0.00000 321 8.3946 0.00000 322 8.4052 0.00000 323 8.4429 0.00000 324 8.4931 0.00000 325 8.5226 0.00000 326 8.5695 0.00000 327 8.5702 0.00000 328 8.5735 0.00000 329 8.5931 0.00000 330 8.6831 0.00000 331 8.7199 0.00000 332 8.7390 0.00000 333 8.7538 0.00000 334 8.7539 0.00000 335 8.8416 0.00000 336 8.8641 0.00000 337 8.8790 0.00000 338 8.8943 0.00000 339 8.9137 0.00000 340 8.9358 0.00000 341 8.9968 0.00000 342 9.0018 0.00000 343 9.0034 0.00000 344 9.1151 0.00000 345 9.1187 0.00000 346 9.1459 0.00000 347 9.1609 0.00000 348 9.1882 0.00000 349 9.2171 0.00000 350 9.2460 0.00000 351 9.3145 0.00000 352 9.3195 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9160 2.00000 2 -27.9160 2.00000 3 -27.6540 2.00000 4 -27.6540 2.00000 5 -27.5782 2.00000 6 -27.5782 2.00000 7 -27.5709 2.00000 8 -27.5709 2.00000 9 -23.3443 2.00000 10 -23.3359 2.00000 11 -23.2781 2.00000 12 -23.2730 2.00000 13 -23.1468 2.00000 14 -23.1382 2.00000 15 -23.0844 2.00000 16 -23.0794 2.00000 17 -20.6167 2.00000 18 -20.6162 2.00000 19 -20.3595 2.00000 20 -20.3540 2.00000 21 -19.7910 2.00000 22 -19.7861 2.00000 23 -19.7360 2.00000 24 -19.6892 2.00000 25 -19.6817 2.00000 26 -19.6771 2.00000 27 -19.6671 2.00000 28 -19.6647 2.00000 29 -19.6485 2.00000 30 -19.6385 2.00000 31 -19.6214 2.00000 32 -19.5982 2.00000 33 -19.5570 2.00000 34 -19.5546 2.00000 35 -19.4517 2.00000 36 -19.3635 2.00000 37 -19.3478 2.00000 38 -19.2764 2.00000 39 -19.1545 2.00000 40 -19.1350 2.00000 41 -19.1090 2.00000 42 -19.1040 2.00000 43 -19.0825 2.00000 44 -19.0603 2.00000 45 -19.0498 2.00000 46 -19.0494 2.00000 47 -19.0240 2.00000 48 -19.0126 2.00000 49 -19.0104 2.00000 50 -18.9970 2.00000 51 -18.9827 2.00000 52 -18.9673 2.00000 53 -18.9632 2.00000 54 -18.9221 2.00000 55 -18.8935 2.00000 56 -18.8867 2.00000 57 -18.8580 2.00000 58 -18.8572 2.00000 59 -18.8220 2.00000 60 -18.8093 2.00000 61 -18.7707 2.00000 62 -18.7596 2.00000 63 -13.3871 2.00000 64 -13.3863 2.00000 65 -12.9837 2.00000 66 -12.9836 2.00000 67 -12.9581 2.00000 68 -12.9575 2.00000 69 -12.8365 2.00000 70 -12.8360 2.00000 71 -11.4502 2.00000 72 -11.4496 2.00000 73 -11.4230 2.00000 74 -11.4219 2.00000 75 -11.3935 2.00000 76 -11.3930 2.00000 77 -11.1901 2.00000 78 -11.1898 2.00000 79 -11.1824 2.00000 80 -11.1822 2.00000 81 -11.1666 2.00000 82 -11.1654 2.00000 83 -11.1577 2.00000 84 -11.1563 2.00000 85 -11.1228 2.00000 86 -11.1227 2.00000 87 -11.0923 2.00000 88 -11.0920 2.00000 89 -11.0823 2.00000 90 -11.0819 2.00000 91 -11.0759 2.00000 92 -11.0756 2.00000 93 -11.0608 2.00000 94 -11.0605 2.00000 95 -9.3453 2.00000 96 -9.2101 2.00000 97 -9.1375 2.00000 98 -9.1146 2.00000 99 -8.9842 2.00000 100 -8.9666 2.00000 101 -8.9245 2.00000 102 -8.8020 2.00000 103 -8.4464 2.00000 104 -8.4422 2.00000 105 -8.3607 2.00000 106 -8.3490 2.00000 107 -7.7459 2.00000 108 -7.7430 2.00000 109 -7.7369 2.00000 110 -7.7304 2.00000 111 -7.6136 2.00000 112 -7.6009 2.00000 113 -7.5616 2.00000 114 -7.5106 2.00000 115 -7.5031 2.00000 116 -7.4573 2.00000 117 -7.4536 2.00000 118 -7.4487 2.00000 119 -7.4167 2.00000 120 -7.4101 2.00000 121 -7.3498 2.00000 122 -7.3004 2.00000 123 -7.2913 2.00000 124 -7.1970 2.00000 125 -7.0196 2.00000 126 -6.9698 2.00000 127 -6.8446 2.00000 128 -6.8029 2.00000 129 -6.6834 2.00000 130 -6.6303 2.00000 131 -6.6141 2.00000 132 -6.6116 2.00000 133 -6.5026 2.00000 134 -6.4965 2.00000 135 -6.4629 2.00000 136 -6.4000 2.00000 137 -6.3315 2.00000 138 -6.3263 2.00000 139 -6.3202 2.00000 140 -6.2806 2.00000 141 -6.2263 2.00000 142 -6.1716 2.00000 143 -6.1609 2.00000 144 -6.1423 2.00000 145 -5.9951 2.00000 146 -5.9607 2.00000 147 -5.7859 2.00000 148 -5.7559 2.00000 149 -5.5460 2.00000 150 -5.5112 2.00000 151 -5.3973 2.00000 152 -5.3010 2.00000 153 -5.2612 2.00000 154 -5.2369 2.00000 155 -4.9182 2.00000 156 -4.9167 2.00000 157 -4.7763 2.00000 158 -4.7157 2.00000 159 -4.6595 2.00000 160 -4.5264 2.00000 161 -4.4907 2.00000 162 -4.4522 2.00000 163 -4.4049 2.00000 164 -4.2514 2.00000 165 -4.2024 2.00000 166 -4.1977 2.00000 167 -4.0700 2.00000 168 -3.9778 2.00000 169 -3.8814 2.00000 170 -3.8220 2.00000 171 -3.6370 2.00000 172 -3.5848 2.00000 173 -3.5801 2.00000 174 -3.4739 2.00000 175 -3.4672 2.00000 176 -3.4570 2.00000 177 -3.4195 2.00000 178 -3.4091 2.00000 179 -3.3977 2.00000 180 -3.3499 2.00000 181 -3.2100 2.00000 182 -3.1901 2.00000 183 -3.1706 2.00000 184 -3.1555 2.00000 185 -3.1384 2.00000 186 -3.1130 2.00000 187 -3.1116 2.00000 188 -3.1017 2.00000 189 -3.0803 2.00000 190 -3.0753 2.00000 191 -3.0731 2.00000 192 -3.0235 2.00000 193 -3.0163 2.00000 194 -2.9261 2.00000 195 -2.8783 2.00000 196 -2.8774 2.00000 197 -2.8447 2.00000 198 -2.8194 2.00000 199 -2.7840 2.00000 200 -2.7617 2.00000 201 -2.6909 2.00000 202 -2.6868 2.00000 203 -2.6629 2.00000 204 -2.6421 2.00000 205 -2.5958 2.00000 206 -2.5808 2.00000 207 -2.5537 2.00000 208 -2.5487 2.00000 209 -2.4195 2.00000 210 -2.4016 2.00000 211 -2.3952 2.00000 212 -2.3372 2.00000 213 -2.2756 2.00000 214 -2.2593 2.00000 215 -2.2498 2.00000 216 -2.2214 2.00000 217 -2.1608 2.00000 218 -2.1543 2.00000 219 -2.0669 2.00000 220 -2.0615 2.00000 221 -1.9909 2.00000 222 -1.9782 2.00000 223 -1.8697 2.00000 224 -1.8007 2.00000 225 -1.7925 2.00000 226 -1.7864 2.00000 227 -1.7661 2.00000 228 -1.7108 2.00000 229 -1.6553 2.00000 230 -1.6102 2.00000 231 -1.6094 2.00000 232 -1.5653 2.00000 233 -1.5599 2.00000 234 -1.5459 2.00000 235 -1.5294 2.00000 236 -1.5170 2.00000 237 -1.4885 2.00000 238 -1.4817 2.00000 239 -1.3448 2.00000 240 -1.3413 2.00000 241 -1.3245 2.00000 242 -1.3104 2.00000 243 -1.2141 2.00000 244 -1.2085 2.00000 245 -1.1689 2.00000 246 -1.1199 2.00000 247 -1.0802 2.00000 248 -1.0730 2.00000 249 -1.0538 2.00000 250 -1.0469 2.00000 251 -1.0395 2.00000 252 -1.0193 2.00000 253 -1.0013 2.00000 254 -0.9770 2.00000 255 -0.9361 2.00000 256 -0.9308 2.00000 257 -0.9242 2.00000 258 -0.9023 2.00000 259 -0.8853 2.00000 260 -0.8637 2.00000 261 -0.8599 2.00000 262 -0.8259 2.00000 263 -0.8200 2.00000 264 -0.7983 2.00000 265 -0.7972 2.00000 266 -0.7922 2.00000 267 -0.7782 2.00000 268 -0.7658 2.00000 269 -0.7387 2.00000 270 -0.7225 2.00000 271 -0.7184 2.00000 272 -0.7126 2.00000 273 -0.6756 2.00000 274 -0.6672 2.00000 275 -0.6144 2.00000 276 -0.5743 2.00000 277 -0.5579 2.00000 278 -0.5183 2.00000 279 -0.4959 2.00000 280 -0.4815 2.00000 281 5.2308 0.00000 282 5.3580 0.00000 283 5.6753 0.00000 284 5.7588 0.00000 285 6.3280 0.00000 286 6.3611 0.00000 287 6.4397 0.00000 288 6.5308 0.00000 289 6.8130 0.00000 290 6.8576 0.00000 291 6.9606 0.00000 292 7.1180 0.00000 293 7.1680 0.00000 294 7.2987 0.00000 295 7.3442 0.00000 296 7.3705 0.00000 297 7.3789 0.00000 298 7.4491 0.00000 299 7.4897 0.00000 300 7.5991 0.00000 301 7.6011 0.00000 302 7.6206 0.00000 303 7.7016 0.00000 304 7.7943 0.00000 305 7.8137 0.00000 306 7.8352 0.00000 307 7.8902 0.00000 308 7.9578 0.00000 309 7.9631 0.00000 310 7.9831 0.00000 311 8.0429 0.00000 312 8.0565 0.00000 313 8.0930 0.00000 314 8.1245 0.00000 315 8.1350 0.00000 316 8.1703 0.00000 317 8.1732 0.00000 318 8.2192 0.00000 319 8.2368 0.00000 320 8.2787 0.00000 321 8.3031 0.00000 322 8.3374 0.00000 323 8.3994 0.00000 324 8.4879 0.00000 325 8.5054 0.00000 326 8.5059 0.00000 327 8.5519 0.00000 328 8.5781 0.00000 329 8.6691 0.00000 330 8.6714 0.00000 331 8.7117 0.00000 332 8.7252 0.00000 333 8.7576 0.00000 334 8.8048 0.00000 335 8.8174 0.00000 336 8.8431 0.00000 337 8.8526 0.00000 338 8.8897 0.00000 339 8.9005 0.00000 340 8.9600 0.00000 341 9.0067 0.00000 342 9.0371 0.00000 343 9.0833 0.00000 344 9.0875 0.00000 345 9.1075 0.00000 346 9.1350 0.00000 347 9.2035 0.00000 348 9.2094 0.00000 349 9.2193 0.00000 350 9.2947 0.00000 351 9.3219 0.00000 352 9.3226 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9160 2.00000 2 -27.9160 2.00000 3 -27.6540 2.00000 4 -27.6539 2.00000 5 -27.5782 2.00000 6 -27.5781 2.00000 7 -27.5709 2.00000 8 -27.5709 2.00000 9 -23.3433 2.00000 10 -23.3368 2.00000 11 -23.2792 2.00000 12 -23.2720 2.00000 13 -23.1475 2.00000 14 -23.1375 2.00000 15 -23.0837 2.00000 16 -23.0801 2.00000 17 -20.6166 2.00000 18 -20.6161 2.00000 19 -20.3594 2.00000 20 -20.3540 2.00000 21 -19.7951 2.00000 22 -19.7841 2.00000 23 -19.7207 2.00000 24 -19.7029 2.00000 25 -19.6791 2.00000 26 -19.6767 2.00000 27 -19.6764 2.00000 28 -19.6656 2.00000 29 -19.6537 2.00000 30 -19.6264 2.00000 31 -19.6144 2.00000 32 -19.6049 2.00000 33 -19.5574 2.00000 34 -19.5524 2.00000 35 -19.4528 2.00000 36 -19.3649 2.00000 37 -19.3485 2.00000 38 -19.2738 2.00000 39 -19.1542 2.00000 40 -19.1395 2.00000 41 -19.1147 2.00000 42 -19.0974 2.00000 43 -19.0806 2.00000 44 -19.0577 2.00000 45 -19.0492 2.00000 46 -19.0485 2.00000 47 -19.0255 2.00000 48 -19.0206 2.00000 49 -19.0015 2.00000 50 -18.9926 2.00000 51 -18.9904 2.00000 52 -18.9674 2.00000 53 -18.9627 2.00000 54 -18.9215 2.00000 55 -18.8951 2.00000 56 -18.8871 2.00000 57 -18.8586 2.00000 58 -18.8554 2.00000 59 -18.8206 2.00000 60 -18.8105 2.00000 61 -18.7713 2.00000 62 -18.7590 2.00000 63 -13.3875 2.00000 64 -13.3860 2.00000 65 -12.9847 2.00000 66 -12.9827 2.00000 67 -12.9592 2.00000 68 -12.9562 2.00000 69 -12.8375 2.00000 70 -12.8349 2.00000 71 -11.4501 2.00000 72 -11.4498 2.00000 73 -11.4243 2.00000 74 -11.4205 2.00000 75 -11.3933 2.00000 76 -11.3931 2.00000 77 -11.1921 2.00000 78 -11.1856 2.00000 79 -11.1835 2.00000 80 -11.1808 2.00000 81 -11.1714 2.00000 82 -11.1630 2.00000 83 -11.1617 2.00000 84 -11.1521 2.00000 85 -11.1250 2.00000 86 -11.1221 2.00000 87 -11.0931 2.00000 88 -11.0902 2.00000 89 -11.0849 2.00000 90 -11.0800 2.00000 91 -11.0790 2.00000 92 -11.0718 2.00000 93 -11.0621 2.00000 94 -11.0594 2.00000 95 -9.3487 2.00000 96 -9.1983 2.00000 97 -9.1234 2.00000 98 -9.1029 2.00000 99 -9.0276 2.00000 100 -8.9802 2.00000 101 -8.9064 2.00000 102 -8.7952 2.00000 103 -8.4480 2.00000 104 -8.4447 2.00000 105 -8.3592 2.00000 106 -8.3475 2.00000 107 -7.7505 2.00000 108 -7.7399 2.00000 109 -7.7369 2.00000 110 -7.7078 2.00000 111 -7.6125 2.00000 112 -7.6034 2.00000 113 -7.5637 2.00000 114 -7.5305 2.00000 115 -7.5095 2.00000 116 -7.4646 2.00000 117 -7.4642 2.00000 118 -7.4215 2.00000 119 -7.4121 2.00000 120 -7.3848 2.00000 121 -7.3814 2.00000 122 -7.3344 2.00000 123 -7.2839 2.00000 124 -7.1906 2.00000 125 -7.0023 2.00000 126 -6.9587 2.00000 127 -6.8160 2.00000 128 -6.7788 2.00000 129 -6.7164 2.00000 130 -6.7054 2.00000 131 -6.6156 2.00000 132 -6.5512 2.00000 133 -6.5404 2.00000 134 -6.4945 2.00000 135 -6.4631 2.00000 136 -6.3925 2.00000 137 -6.3309 2.00000 138 -6.3164 2.00000 139 -6.3081 2.00000 140 -6.2746 2.00000 141 -6.2152 2.00000 142 -6.2125 2.00000 143 -6.1429 2.00000 144 -6.1397 2.00000 145 -6.0159 2.00000 146 -5.9359 2.00000 147 -5.7763 2.00000 148 -5.7718 2.00000 149 -5.5436 2.00000 150 -5.4946 2.00000 151 -5.3977 2.00000 152 -5.3008 2.00000 153 -5.2998 2.00000 154 -5.2089 2.00000 155 -4.9437 2.00000 156 -4.8981 2.00000 157 -4.7676 2.00000 158 -4.7247 2.00000 159 -4.6711 2.00000 160 -4.4883 2.00000 161 -4.4860 2.00000 162 -4.4561 2.00000 163 -4.4285 2.00000 164 -4.2660 2.00000 165 -4.2330 2.00000 166 -4.1717 2.00000 167 -4.0869 2.00000 168 -3.9661 2.00000 169 -3.8698 2.00000 170 -3.8094 2.00000 171 -3.6496 2.00000 172 -3.6437 2.00000 173 -3.5097 2.00000 174 -3.4691 2.00000 175 -3.4679 2.00000 176 -3.4581 2.00000 177 -3.4389 2.00000 178 -3.4075 2.00000 179 -3.4044 2.00000 180 -3.3599 2.00000 181 -3.1819 2.00000 182 -3.1730 2.00000 183 -3.1702 2.00000 184 -3.1678 2.00000 185 -3.1401 2.00000 186 -3.1164 2.00000 187 -3.0929 2.00000 188 -3.0778 2.00000 189 -3.0664 2.00000 190 -3.0639 2.00000 191 -3.0507 2.00000 192 -3.0241 2.00000 193 -3.0207 2.00000 194 -2.9831 2.00000 195 -2.9344 2.00000 196 -2.8758 2.00000 197 -2.8431 2.00000 198 -2.7982 2.00000 199 -2.7666 2.00000 200 -2.7638 2.00000 201 -2.6721 2.00000 202 -2.6706 2.00000 203 -2.6536 2.00000 204 -2.6376 2.00000 205 -2.6348 2.00000 206 -2.5607 2.00000 207 -2.5551 2.00000 208 -2.5293 2.00000 209 -2.4560 2.00000 210 -2.4194 2.00000 211 -2.4057 2.00000 212 -2.3462 2.00000 213 -2.2742 2.00000 214 -2.2506 2.00000 215 -2.2503 2.00000 216 -2.2061 2.00000 217 -2.1626 2.00000 218 -2.1516 2.00000 219 -2.0711 2.00000 220 -2.0572 2.00000 221 -2.0014 2.00000 222 -1.9794 2.00000 223 -1.8658 2.00000 224 -1.8124 2.00000 225 -1.7999 2.00000 226 -1.7858 2.00000 227 -1.7650 2.00000 228 -1.7022 2.00000 229 -1.6548 2.00000 230 -1.6165 2.00000 231 -1.5935 2.00000 232 -1.5777 2.00000 233 -1.5509 2.00000 234 -1.5334 2.00000 235 -1.5300 2.00000 236 -1.5240 2.00000 237 -1.4977 2.00000 238 -1.4668 2.00000 239 -1.3628 2.00000 240 -1.3373 2.00000 241 -1.3318 2.00000 242 -1.3095 2.00000 243 -1.2472 2.00000 244 -1.2207 2.00000 245 -1.1446 2.00000 246 -1.1173 2.00000 247 -1.0763 2.00000 248 -1.0640 2.00000 249 -1.0481 2.00000 250 -1.0318 2.00000 251 -1.0284 2.00000 252 -1.0245 2.00000 253 -1.0047 2.00000 254 -0.9646 2.00000 255 -0.9436 2.00000 256 -0.9412 2.00000 257 -0.9007 2.00000 258 -0.9001 2.00000 259 -0.8892 2.00000 260 -0.8798 2.00000 261 -0.8558 2.00000 262 -0.8247 2.00000 263 -0.8144 2.00000 264 -0.8029 2.00000 265 -0.7947 2.00000 266 -0.7894 2.00000 267 -0.7838 2.00000 268 -0.7803 2.00000 269 -0.7467 2.00000 270 -0.7240 2.00000 271 -0.7131 2.00000 272 -0.6993 2.00000 273 -0.6811 2.00000 274 -0.6640 2.00000 275 -0.6248 2.00000 276 -0.5893 2.00000 277 -0.5523 2.00000 278 -0.5269 2.00000 279 -0.4794 2.00000 280 -0.4783 2.00000 281 5.3066 0.00000 282 5.3976 0.00000 283 5.7734 0.00000 284 5.8807 0.00000 285 5.8827 0.00000 286 6.1477 0.00000 287 6.5197 0.00000 288 6.6226 0.00000 289 6.6737 0.00000 290 6.8627 0.00000 291 7.0945 0.00000 292 7.1550 0.00000 293 7.2301 0.00000 294 7.2890 0.00000 295 7.3375 0.00000 296 7.3395 0.00000 297 7.4380 0.00000 298 7.4632 0.00000 299 7.5239 0.00000 300 7.5488 0.00000 301 7.6561 0.00000 302 7.7432 0.00000 303 7.7707 0.00000 304 7.7910 0.00000 305 7.7941 0.00000 306 7.9036 0.00000 307 7.9315 0.00000 308 7.9368 0.00000 309 7.9577 0.00000 310 7.9982 0.00000 311 8.0010 0.00000 312 8.0809 0.00000 313 8.0977 0.00000 314 8.1028 0.00000 315 8.1222 0.00000 316 8.1781 0.00000 317 8.1937 0.00000 318 8.2050 0.00000 319 8.2493 0.00000 320 8.2651 0.00000 321 8.2801 0.00000 322 8.3289 0.00000 323 8.3380 0.00000 324 8.3419 0.00000 325 8.4354 0.00000 326 8.5687 0.00000 327 8.5943 0.00000 328 8.6306 0.00000 329 8.6412 0.00000 330 8.6597 0.00000 331 8.7164 0.00000 332 8.7321 0.00000 333 8.7622 0.00000 334 8.7650 0.00000 335 8.7770 0.00000 336 8.8024 0.00000 337 8.8388 0.00000 338 8.8537 0.00000 339 8.8609 0.00000 340 9.0184 0.00000 341 9.0340 0.00000 342 9.0394 0.00000 343 9.0793 0.00000 344 9.0963 0.00000 345 9.1600 0.00000 346 9.1950 0.00000 347 9.2101 0.00000 348 9.2129 0.00000 349 9.2333 0.00000 350 9.2543 0.00000 351 9.3186 0.00000 352 9.3443 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.728 0.169 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.169 -2.172 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.707 0.000 -0.000 -16.462 0.000 -0.000 -0.000 -0.001 0.000 -16.710 0.002 0.000 -16.465 0.002 -0.002 -0.003 -0.000 0.002 -16.708 -0.000 0.002 -16.463 0.000 0.000 -16.462 0.000 -0.000 -16.213 0.000 -0.000 -0.000 -0.001 0.000 -16.465 0.002 0.000 -16.216 0.002 -0.002 -0.003 -0.000 0.002 -16.463 -0.000 0.002 -16.214 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.002 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.000 -0.000 0.000 0.000 -0.003 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.009 -0.050 0.000 0.009 0.051 0.000 0.000 0.001 -0.001 0.000 -0.006 0.230 0.000 0.056 0.095 0.000 -0.050 -0.066 0.000 0.000 0.001 0.001 0.000 0.000 0.000 3.395 0.000 0.000 -1.372 0.000 0.000 0.047 0.010 0.000 0.000 0.000 -0.009 0.056 0.000 3.323 0.063 0.000 -1.332 -0.044 0.000 0.000 0.029 -0.011 -0.012 -0.050 0.095 0.000 0.063 3.378 0.000 -0.044 -1.366 0.000 0.000 -0.035 -0.021 0.009 0.000 0.000 -1.372 0.000 0.000 1.359 0.000 0.000 -0.036 -0.009 0.000 0.000 0.000 0.009 -0.050 0.000 -1.332 -0.044 0.000 1.350 0.024 0.000 0.000 -0.024 0.014 0.011 0.051 -0.066 0.000 -0.044 -1.366 0.000 0.024 1.365 0.000 0.000 0.028 0.019 -0.004 0.000 0.000 0.047 0.000 0.000 -0.036 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.029 -0.035 0.000 -0.024 0.028 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.011 -0.021 0.000 0.014 0.019 0.000 0.000 0.002 0.004 -0.000 0.000 0.000 0.000 -0.012 0.009 0.000 0.011 -0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2984267 Edisp (eV): -12.34205 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1155.67271 1155.67271 1155.67271 Ewald -5176.64305 -7896.25289 -7980.37602 -0.00000 -0.00000 312.91790 Hartree 5815.00387 4021.48737 4174.59974 -0.00003 -0.00000 257.95500 E(xc) -2508.29219 -2513.90295 -2514.13743 0.00015 0.00001 0.61080 Local -8840.88790 -4554.45301 -4630.35675 0.00176 0.00002 -579.09134 n-local -687.15143 -693.24541 -698.26200 -0.01219 -0.00076 -0.13354 augment 152.70128 166.58202 165.86575 0.00065 0.00004 1.31802 Kinetic 10103.37788 10326.90821 10343.60432 0.06138 0.00579 5.98237 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.92699 -13.05997 -14.02551 -0.00000 0.00000 0.10725 ------------------------------------------------------------------------------------- Total 0.85419 -0.26392 2.58482 0.00000 0.00000 -0.33354 in kB 0.91596 -0.28300 2.77173 0.00000 0.00000 -0.35766 external pressure = 1.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1494.14 direct lattice vectors reciprocal lattice vectors 19.386329362 0.000000000 0.032740120 0.051575472 -0.060638989 0.004304011 9.693164681 8.245520102 0.016370060 0.000000000 0.121277977 0.000000000 -0.779912015 0.000000000 9.345777651 -0.000180679 0.000000000 0.106985114 length of vectors 19.386357009 12.725812794 9.378263307 0.079722273 0.121277977 0.106985266 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.144E+03 0.274E-05 0.522E+02 0.143E+03 0.292E-11 -.524E+02 0.123E+01 0.000E+00 0.258E+00 0.460E-02 -.217E-06 -.318E-03 0.144E+03 -.274E-05 -.522E+02 -.143E+03 -.257E-11 0.524E+02 -.123E+01 0.000E+00 -.258E+00 -.460E-02 0.217E-06 0.318E-03 -.143E+03 -.490E-05 0.649E+02 0.142E+03 -.114E-10 -.649E+02 0.105E+01 0.000E+00 -.216E-01 -.347E-02 0.263E-06 -.268E-02 0.143E+03 0.490E-05 -.649E+02 -.142E+03 0.117E-10 0.649E+02 -.105E+01 0.000E+00 0.216E-01 0.347E-02 -.263E-06 0.268E-02 -.335E+02 -.809E+02 -.659E+02 0.329E+02 0.803E+02 0.662E+02 0.531E+00 0.668E+00 -.221E+00 0.113E-02 -.420E-02 0.311E-02 0.335E+02 -.809E+02 0.659E+02 -.329E+02 0.803E+02 -.662E+02 -.531E+00 0.668E+00 0.221E+00 -.113E-02 -.420E-02 -.311E-02 0.335E+02 0.809E+02 0.659E+02 -.329E+02 -.803E+02 -.662E+02 -.531E+00 -.668E+00 0.221E+00 -.113E-02 0.420E-02 -.311E-02 -.335E+02 0.809E+02 -.659E+02 0.329E+02 -.803E+02 0.662E+02 0.531E+00 -.668E+00 -.221E+00 0.113E-02 0.420E-02 0.311E-02 -.193E-13 -.870E-14 -.289E-11 -.472E-13 -.134E-12 -.414E-13 -.158E-23 0.000E+00 0.207E-24 0.505E-12 -.620E-12 -.141E-12 -.287E-13 0.111E-12 0.410E-13 0.144E-12 0.731E-12 0.720E-12 0.414E-24 0.000E+00 0.207E-24 0.109E-11 0.999E-12 0.465E-12 -.458E-13 -.108E-13 -.261E-13 -.723E-13 -.115E-12 0.874E-12 -.143E-24 0.000E+00 0.000E+00 -.606E-12 0.455E-12 -.571E-12 -.741E-12 -.236E-12 0.215E-11 -.933E-13 0.205E-12 -.238E-12 -.258E-24 0.000E+00 0.827E-24 -.129E-12 0.247E-12 0.757E-12 0.126E+01 0.274E+01 -.791E+00 -.143E+01 -.235E+01 0.542E+00 0.165E+00 -.402E+00 0.331E+00 -.400E-03 -.142E-02 0.256E-03 -.126E+01 0.274E+01 0.791E+00 0.143E+01 -.235E+01 -.542E+00 -.165E+00 -.402E+00 -.331E+00 0.400E-03 -.142E-02 -.256E-03 -.126E+01 -.274E+01 0.791E+00 0.143E+01 0.235E+01 -.542E+00 -.165E+00 0.402E+00 -.331E+00 0.400E-03 0.142E-02 -.256E-03 0.126E+01 -.274E+01 -.791E+00 -.143E+01 0.235E+01 0.542E+00 0.165E+00 0.402E+00 0.331E+00 -.400E-03 0.142E-02 0.256E-03 -.504E+02 -.146E+01 -.348E+01 0.493E+02 -.131E+00 0.279E+01 0.112E+01 0.165E+01 0.789E+00 0.260E-02 -.392E-02 0.205E-02 0.504E+02 -.146E+01 0.348E+01 -.493E+02 -.131E+00 -.279E+01 -.112E+01 0.165E+01 -.789E+00 -.260E-02 -.392E-02 -.205E-02 0.504E+02 0.146E+01 0.348E+01 -.493E+02 0.131E+00 -.279E+01 -.112E+01 -.165E+01 -.789E+00 -.260E-02 0.392E-02 -.205E-02 -.504E+02 0.146E+01 -.348E+01 0.493E+02 0.131E+00 0.279E+01 0.112E+01 -.165E+01 0.789E+00 0.260E-02 0.392E-02 0.205E-02 0.551E+02 0.448E+01 0.535E+01 -.573E+02 -.345E+01 -.430E+01 0.201E+01 -.922E+00 -.104E+01 -.382E-02 -.546E-03 0.153E-02 -.551E+02 0.448E+01 -.535E+01 0.573E+02 -.345E+01 0.430E+01 -.201E+01 -.922E+00 0.104E+01 0.383E-02 -.546E-03 -.153E-02 -.551E+02 -.448E+01 -.535E+01 0.573E+02 0.345E+01 0.430E+01 -.201E+01 0.922E+00 0.104E+01 0.382E-02 0.546E-03 -.153E-02 0.551E+02 -.448E+01 0.535E+01 -.573E+02 0.345E+01 -.430E+01 0.201E+01 0.922E+00 -.104E+01 -.383E-02 0.546E-03 0.153E-02 0.605E+01 -.524E-05 -.551E+02 -.632E+01 -.679E-12 0.554E+02 0.271E+00 0.000E+00 -.278E+00 -.369E-02 0.133E-06 -.633E-03 -.605E+01 0.524E-05 0.551E+02 0.632E+01 -.332E-11 -.554E+02 -.271E+00 0.000E+00 0.278E+00 0.369E-02 -.133E-06 0.633E-03 0.316E+01 0.344E-05 0.733E+02 -.327E+01 0.563E-11 -.739E+02 0.145E+00 0.000E+00 0.578E+00 -.261E-02 0.209E-06 0.256E-03 -.316E+01 -.344E-05 -.733E+02 0.327E+01 0.967E-12 0.739E+02 -.145E+00 0.000E+00 -.578E+00 0.261E-02 -.209E-06 -.256E-03 0.129E+02 -.750E+02 0.329E+02 -.130E+02 0.752E+02 -.333E+02 0.107E+00 -.212E+00 0.409E+00 0.382E-02 -.223E-02 0.945E-03 -.129E+02 -.750E+02 -.329E+02 0.130E+02 0.752E+02 0.333E+02 -.107E+00 -.212E+00 -.409E+00 -.382E-02 -.223E-02 -.945E-03 -.129E+02 0.750E+02 -.329E+02 0.130E+02 -.752E+02 0.333E+02 -.107E+00 0.212E+00 -.409E+00 -.382E-02 0.223E-02 -.945E-03 0.129E+02 0.750E+02 0.329E+02 -.130E+02 -.752E+02 -.333E+02 0.107E+00 0.212E+00 0.409E+00 0.382E-02 0.223E-02 0.945E-03 0.165E+02 -.192E+03 0.114E+03 -.272E+02 0.226E+03 -.136E+03 0.109E+02 -.342E+02 0.216E+02 0.333E-02 -.527E-02 0.559E-03 -.165E+02 -.192E+03 -.114E+03 0.272E+02 0.226E+03 0.136E+03 -.109E+02 -.342E+02 -.216E+02 -.333E-02 -.527E-02 -.559E-03 -.165E+02 0.192E+03 -.114E+03 0.272E+02 -.226E+03 0.136E+03 -.109E+02 0.342E+02 -.216E+02 -.333E-02 0.527E-02 -.559E-03 0.165E+02 0.192E+03 0.114E+03 -.272E+02 -.226E+03 -.136E+03 0.109E+02 0.342E+02 0.216E+02 0.333E-02 0.527E-02 0.559E-03 0.121E+02 0.200E+03 0.121E+03 -.217E+02 -.235E+03 -.147E+03 0.962E+01 0.345E+02 0.252E+02 0.257E-03 -.408E-02 0.107E-02 -.121E+02 0.200E+03 -.121E+03 0.217E+02 -.235E+03 0.147E+03 -.962E+01 0.345E+02 -.252E+02 -.257E-03 -.408E-02 -.107E-02 -.121E+02 -.200E+03 -.121E+03 0.217E+02 0.235E+03 0.147E+03 -.962E+01 -.345E+02 -.252E+02 -.257E-03 0.408E-02 -.107E-02 0.121E+02 -.200E+03 0.121E+03 -.217E+02 0.235E+03 -.147E+03 0.962E+01 -.345E+02 0.252E+02 0.257E-03 0.408E-02 0.107E-02 0.297E+02 0.257E+02 -.218E+03 -.421E+02 -.297E+02 0.257E+03 0.125E+02 0.405E+01 -.394E+02 0.318E-02 0.576E-03 -.279E-02 -.297E+02 0.257E+02 0.218E+03 0.421E+02 -.297E+02 -.257E+03 -.125E+02 0.405E+01 0.394E+02 -.318E-02 0.576E-03 0.279E-02 -.297E+02 -.257E+02 0.218E+03 0.421E+02 0.297E+02 -.257E+03 -.125E+02 -.405E+01 0.394E+02 -.318E-02 -.576E-03 0.279E-02 0.297E+02 -.257E+02 -.218E+03 -.421E+02 0.297E+02 0.257E+03 0.125E+02 -.405E+01 -.394E+02 0.318E-02 -.576E-03 -.279E-02 -.758E+01 -.205E+03 0.893E+02 -.174E+00 0.241E+03 -.106E+03 0.782E+01 -.357E+02 0.163E+02 0.378E-02 -.271E-02 -.466E-03 0.758E+01 -.205E+03 -.893E+02 0.174E+00 0.241E+03 0.106E+03 -.782E+01 -.357E+02 -.163E+02 -.378E-02 -.271E-02 0.466E-03 0.758E+01 0.205E+03 -.893E+02 0.174E+00 -.241E+03 0.106E+03 -.782E+01 0.357E+02 -.163E+02 -.378E-02 0.271E-02 0.466E-03 -.758E+01 0.205E+03 0.893E+02 -.174E+00 -.241E+03 -.106E+03 0.782E+01 0.357E+02 0.163E+02 0.378E-02 0.271E-02 -.466E-03 0.102E+02 0.198E+03 0.100E+03 -.196E+02 -.232E+03 -.117E+03 0.954E+01 0.340E+02 0.167E+02 0.107E-02 0.103E-02 -.215E-03 -.102E+02 0.198E+03 -.100E+03 0.196E+02 -.232E+03 0.117E+03 -.954E+01 0.340E+02 -.167E+02 -.107E-02 0.103E-02 0.215E-03 -.102E+02 -.198E+03 -.100E+03 0.196E+02 0.232E+03 0.117E+03 -.954E+01 -.340E+02 -.167E+02 -.107E-02 -.103E-02 0.215E-03 0.102E+02 -.198E+03 0.100E+03 -.196E+02 0.232E+03 -.117E+03 0.954E+01 -.340E+02 0.167E+02 0.107E-02 -.103E-02 -.215E-03 0.211E+02 -.188E+02 -.207E+03 -.332E+02 0.229E+02 0.244E+03 0.122E+02 -.411E+01 -.369E+02 0.290E-02 -.383E-02 -.121E-02 -.211E+02 -.188E+02 0.207E+03 0.332E+02 0.229E+02 -.244E+03 -.122E+02 -.411E+01 0.369E+02 -.290E-02 -.383E-02 0.121E-02 -.211E+02 0.188E+02 0.207E+03 0.332E+02 -.229E+02 -.244E+03 -.122E+02 0.411E+01 0.369E+02 -.290E-02 0.383E-02 0.121E-02 0.211E+02 0.188E+02 -.207E+03 -.332E+02 -.229E+02 0.244E+03 0.122E+02 0.411E+01 -.369E+02 0.290E-02 0.383E-02 -.121E-02 -.243E+03 -.455E+02 -.113E+02 0.283E+03 0.516E+02 0.153E+02 -.403E+02 -.600E+01 -.403E+01 -.304E-02 0.476E-03 0.370E-03 0.243E+03 -.455E+02 0.113E+02 -.283E+03 0.516E+02 -.153E+02 0.403E+02 -.600E+01 0.403E+01 0.304E-02 0.476E-03 -.370E-03 0.243E+03 0.455E+02 0.113E+02 -.283E+03 -.516E+02 -.153E+02 0.403E+02 0.600E+01 0.403E+01 0.304E-02 -.476E-03 -.370E-03 -.243E+03 0.455E+02 -.113E+02 0.283E+03 -.516E+02 0.153E+02 -.403E+02 0.600E+01 -.403E+01 -.304E-02 -.476E-03 0.370E-03 -.272E+03 0.179E+02 0.440E+01 0.318E+03 -.189E+02 -.367E+01 -.466E+02 0.103E+01 -.722E+00 -.582E-02 -.287E-03 -.542E-04 0.272E+03 0.179E+02 -.440E+01 -.318E+03 -.189E+02 0.367E+01 0.466E+02 0.103E+01 0.722E+00 0.582E-02 -.287E-03 0.542E-04 0.272E+03 -.179E+02 -.440E+01 -.318E+03 0.189E+02 0.367E+01 0.466E+02 -.103E+01 0.722E+00 0.582E-02 0.287E-03 0.542E-04 -.272E+03 -.179E+02 0.440E+01 0.318E+03 0.189E+02 -.367E+01 -.466E+02 -.103E+01 -.722E+00 -.582E-02 0.287E-03 -.542E-04 -.685E+01 -.319E-05 -.999E+02 -.859E+01 -.484E-11 0.658E+02 0.154E+02 0.000E+00 0.341E+02 -.705E-03 -.346E-09 0.489E-02 0.685E+01 0.319E-05 0.999E+02 0.859E+01 0.203E-11 -.658E+02 -.154E+02 0.000E+00 -.341E+02 0.705E-03 0.350E-09 -.489E-02 0.110E+02 -.875E-05 -.918E+02 -.135E+02 -.487E-12 0.575E+02 0.246E+01 0.000E+00 0.340E+02 -.302E-02 -.559E-07 -.772E-02 -.110E+02 0.875E-05 0.918E+02 0.135E+02 -.638E-12 -.575E+02 -.246E+01 0.000E+00 -.340E+02 0.302E-02 0.559E-07 0.772E-02 0.309E+02 0.544E+02 -.165E+01 -.362E+02 -.204E+02 -.588E+01 0.522E+01 -.340E+02 0.754E+01 -.562E-02 -.505E-03 0.267E-03 -.309E+02 0.544E+02 0.165E+01 0.362E+02 -.204E+02 0.588E+01 -.522E+01 -.340E+02 -.754E+01 0.562E-02 -.505E-03 -.267E-03 -.309E+02 -.544E+02 0.165E+01 0.362E+02 0.204E+02 0.588E+01 -.522E+01 0.340E+02 -.754E+01 0.562E-02 0.505E-03 -.267E-03 0.309E+02 -.544E+02 -.165E+01 -.362E+02 0.204E+02 -.588E+01 0.522E+01 0.340E+02 0.754E+01 -.562E-02 0.505E-03 0.267E-03 -.585E+01 -.873E+02 0.134E+03 -.155E+02 0.686E+02 -.162E+03 0.215E+02 0.187E+02 0.288E+02 -.403E-03 0.358E-03 0.607E-02 0.585E+01 -.873E+02 -.134E+03 0.155E+02 0.686E+02 0.162E+03 -.215E+02 0.187E+02 -.288E+02 0.405E-03 0.359E-03 -.607E-02 0.585E+01 0.873E+02 -.134E+03 0.155E+02 -.686E+02 0.162E+03 -.215E+02 -.187E+02 -.288E+02 0.403E-03 -.358E-03 -.607E-02 -.585E+01 0.873E+02 0.134E+03 -.155E+02 -.686E+02 -.162E+03 0.215E+02 -.187E+02 0.288E+02 -.405E-03 -.359E-03 0.607E-02 -.265E+02 0.658E+02 0.127E+03 0.160E+02 -.352E+02 -.152E+03 0.105E+02 -.307E+02 0.242E+02 -.409E-02 -.161E-02 0.488E-02 0.265E+02 0.658E+02 -.127E+03 -.160E+02 -.352E+02 0.152E+03 -.105E+02 -.307E+02 -.242E+02 0.409E-02 -.160E-02 -.488E-02 0.265E+02 -.658E+02 -.127E+03 -.160E+02 0.352E+02 0.152E+03 -.105E+02 0.307E+02 -.242E+02 0.409E-02 0.161E-02 -.488E-02 -.265E+02 -.658E+02 0.127E+03 0.160E+02 0.352E+02 -.152E+03 0.105E+02 0.307E+02 0.242E+02 -.409E-02 0.160E-02 0.488E-02 -.183E+02 0.370E+02 -.360E+02 0.378E+02 -.145E+02 0.501E+02 -.195E+02 -.225E+02 -.141E+02 -.285E-02 0.332E-03 -.153E-02 0.183E+02 0.370E+02 0.360E+02 -.378E+02 -.145E+02 -.501E+02 0.195E+02 -.225E+02 0.141E+02 0.285E-02 0.332E-03 0.153E-02 0.183E+02 -.370E+02 0.360E+02 -.378E+02 0.145E+02 -.501E+02 0.195E+02 0.225E+02 0.141E+02 0.285E-02 -.332E-03 0.153E-02 -.183E+02 -.370E+02 -.360E+02 0.378E+02 0.145E+02 0.501E+02 -.195E+02 0.225E+02 -.141E+02 -.285E-02 -.332E-03 -.153E-02 0.170E+02 -.700E-05 -.517E+02 -.461E+02 0.124E-11 0.313E+02 0.291E+02 0.000E+00 0.204E+02 0.777E-02 -.164E-06 0.171E-02 -.170E+02 0.700E-05 0.517E+02 0.461E+02 -.252E-11 -.313E+02 -.291E+02 0.000E+00 -.204E+02 -.777E-02 0.164E-06 -.171E-02 -.738E+02 0.118E-05 -.324E+02 0.816E+02 -.671E-12 0.335E+02 -.773E+01 0.000E+00 -.106E+01 -.429E-03 -.266E-08 0.340E-04 0.738E+02 -.118E-05 0.324E+02 -.816E+02 -.178E-12 -.335E+02 0.773E+01 0.000E+00 0.106E+01 0.429E-03 0.266E-08 -.340E-04 0.285E+02 0.677E-06 -.909E+02 -.320E+02 -.399E-12 0.985E+02 0.358E+01 0.000E+00 -.751E+01 -.177E-03 -.466E-08 -.209E-03 -.285E+02 -.677E-06 0.909E+02 0.320E+02 -.562E-12 -.985E+02 -.358E+01 0.000E+00 0.751E+01 0.177E-03 0.466E-08 0.209E-03 -.496E+02 -.408E-05 -.371E+02 0.562E+02 0.124E-12 0.399E+02 -.648E+01 0.000E+00 -.254E+01 0.112E-02 -.140E-07 -.247E-03 0.496E+02 0.408E-05 0.371E+02 -.562E+02 -.370E-12 -.399E+02 0.648E+01 0.000E+00 0.254E+01 -.112E-02 0.140E-07 0.247E-03 0.552E+02 -.156E-05 -.830E+02 -.607E+02 -.142E-12 0.896E+02 0.553E+01 0.000E+00 -.641E+01 -.861E-03 -.172E-08 -.179E-03 -.552E+02 0.156E-05 0.830E+02 0.607E+02 -.618E-14 -.896E+02 -.553E+01 0.000E+00 0.641E+01 0.861E-03 0.172E-08 0.179E-03 -.385E+02 0.297E+02 -.452E+02 0.432E+02 -.319E+02 0.500E+02 -.473E+01 0.217E+01 -.478E+01 -.463E-03 0.818E-04 0.228E-03 0.385E+02 0.297E+02 0.452E+02 -.432E+02 -.319E+02 -.500E+02 0.473E+01 0.217E+01 0.478E+01 0.463E-03 0.818E-04 -.228E-03 0.385E+02 -.297E+02 0.452E+02 -.432E+02 0.319E+02 -.500E+02 0.473E+01 -.217E+01 0.478E+01 0.463E-03 -.818E-04 -.228E-03 -.385E+02 -.297E+02 -.452E+02 0.432E+02 0.319E+02 0.500E+02 -.473E+01 -.217E+01 -.478E+01 -.463E-03 -.818E-04 0.228E-03 0.430E+02 0.673E+02 0.218E+02 -.473E+02 -.734E+02 -.238E+02 0.436E+01 0.615E+01 0.213E+01 -.292E-03 0.246E-03 0.305E-03 -.430E+02 0.673E+02 -.218E+02 0.473E+02 -.734E+02 0.238E+02 -.436E+01 0.615E+01 -.213E+01 0.292E-03 0.246E-03 -.305E-03 -.430E+02 -.673E+02 -.218E+02 0.473E+02 0.734E+02 0.238E+02 -.436E+01 -.615E+01 -.213E+01 0.292E-03 -.246E-03 -.305E-03 0.430E+02 -.673E+02 0.218E+02 -.473E+02 0.734E+02 -.238E+02 0.436E+01 -.615E+01 0.213E+01 -.292E-03 -.246E-03 0.305E-03 -.706E+02 -.245E+02 0.201E+02 0.779E+02 0.253E+02 -.209E+02 -.741E+01 -.736E+00 0.745E+00 0.501E-03 -.521E-03 0.474E-03 0.706E+02 -.245E+02 -.201E+02 -.779E+02 0.253E+02 0.209E+02 0.741E+01 -.736E+00 -.745E+00 -.501E-03 -.521E-03 -.474E-03 0.706E+02 0.245E+02 -.201E+02 -.779E+02 -.253E+02 0.209E+02 0.741E+01 0.736E+00 -.745E+00 -.501E-03 0.521E-03 -.474E-03 -.706E+02 0.245E+02 0.201E+02 0.779E+02 -.253E+02 -.209E+02 -.741E+01 0.736E+00 0.745E+00 0.501E-03 0.521E-03 0.474E-03 0.151E+02 -.503E+02 -.247E+02 -.177E+02 0.552E+02 0.307E+02 0.272E+01 -.489E+01 -.591E+01 0.296E-03 -.103E-02 0.189E-03 -.151E+02 -.503E+02 0.247E+02 0.177E+02 0.552E+02 -.307E+02 -.272E+01 -.489E+01 0.591E+01 -.296E-03 -.103E-02 -.189E-03 -.151E+02 0.503E+02 0.247E+02 0.177E+02 -.552E+02 -.307E+02 -.272E+01 0.489E+01 0.591E+01 -.296E-03 0.103E-02 -.189E-03 0.151E+02 0.503E+02 -.247E+02 -.177E+02 -.552E+02 0.307E+02 0.272E+01 0.489E+01 -.591E+01 0.296E-03 0.103E-02 0.189E-03 -.686E+02 0.465E+02 0.218E+02 0.755E+02 -.505E+02 -.227E+02 -.697E+01 0.397E+01 0.757E+00 -.240E-03 0.836E-04 0.326E-03 0.686E+02 0.465E+02 -.218E+02 -.755E+02 -.505E+02 0.227E+02 0.697E+01 0.397E+01 -.757E+00 0.240E-03 0.835E-04 -.326E-03 0.686E+02 -.465E+02 -.218E+02 -.755E+02 0.505E+02 0.227E+02 0.697E+01 -.397E+01 -.757E+00 0.240E-03 -.836E-04 -.326E-03 -.686E+02 -.465E+02 0.218E+02 0.755E+02 0.505E+02 -.227E+02 -.697E+01 -.397E+01 0.757E+00 -.240E-03 -.835E-04 0.326E-03 0.352E+02 0.467E+02 -.170E+02 -.399E+02 -.511E+02 0.220E+02 0.479E+01 0.429E+01 -.494E+01 0.467E-03 0.422E-03 -.278E-03 -.352E+02 0.467E+02 0.170E+02 0.399E+02 -.511E+02 -.220E+02 -.479E+01 0.429E+01 0.494E+01 -.467E-03 0.422E-03 0.278E-03 -.352E+02 -.467E+02 0.170E+02 0.399E+02 0.511E+02 -.220E+02 -.479E+01 -.429E+01 0.494E+01 -.467E-03 -.422E-03 0.278E-03 0.352E+02 -.467E+02 -.170E+02 -.399E+02 0.511E+02 0.220E+02 0.479E+01 -.429E+01 -.494E+01 0.467E-03 -.422E-03 -.278E-03 -.531E+01 0.821E+02 -.209E+01 0.625E+01 -.899E+02 0.138E+01 -.963E+00 0.776E+01 0.722E+00 -.304E-03 0.454E-03 -.142E-03 0.531E+01 0.821E+02 0.209E+01 -.625E+01 -.899E+02 -.138E+01 0.963E+00 0.776E+01 -.722E+00 0.304E-03 0.454E-03 0.142E-03 0.531E+01 -.821E+02 0.209E+01 -.625E+01 0.899E+02 -.138E+01 0.963E+00 -.776E+01 -.722E+00 0.304E-03 -.454E-03 0.142E-03 -.531E+01 -.821E+02 -.209E+01 0.625E+01 0.899E+02 0.138E+01 -.963E+00 -.776E+01 0.722E+00 -.304E-03 -.454E-03 -.142E-03 0.425E+02 -.109E+02 0.193E+02 -.490E+02 0.125E+02 -.231E+02 0.656E+01 -.173E+01 0.383E+01 0.175E-03 -.123E-03 -.777E-04 -.425E+02 -.109E+02 -.193E+02 0.490E+02 0.125E+02 0.231E+02 -.656E+01 -.173E+01 -.383E+01 -.175E-03 -.123E-03 0.777E-04 -.425E+02 0.109E+02 -.193E+02 0.490E+02 -.125E+02 0.231E+02 -.656E+01 0.173E+01 -.383E+01 -.175E-03 0.123E-03 0.777E-04 0.425E+02 0.109E+02 0.193E+02 -.490E+02 -.125E+02 -.231E+02 0.656E+01 0.173E+01 0.383E+01 0.175E-03 0.123E-03 -.777E-04 -.601E+02 -.417E-05 0.204E+02 0.671E+02 0.131E-12 -.234E+02 -.697E+01 -.339E-20 0.293E+01 0.256E-03 -.208E-08 0.425E-03 0.601E+02 0.417E-05 -.204E+02 -.671E+02 -.397E-12 0.234E+02 0.697E+01 0.339E-20 -.293E+01 -.256E-03 0.208E-08 -.425E-03 0.529E+01 -.752E-06 -.789E+02 -.515E+01 0.131E-12 0.871E+02 -.167E+00 -.169E-20 -.812E+01 0.100E-02 -.287E-07 -.145E-04 -.529E+01 0.752E-06 0.789E+02 0.515E+01 -.256E-12 -.871E+02 0.167E+00 0.169E-20 0.812E+01 -.100E-02 0.287E-07 0.145E-04 ----------------------------------------------------------------------------------------------- -.321E-10 -.573E-10 -.113E-09 -.480E-13 0.318E-12 -.568E-13 -.160E-13 -.977E-14 0.302E-13 0.226E-10 0.126E-10 0.144E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.16294 0.00000 3.97563 0.031677 -0.000000 -0.007441 5.44348 0.00000 5.40289 -0.031677 -0.000000 0.007441 3.04236 0.00000 8.74566 -0.010473 -0.000000 -0.024284 15.56406 0.00000 0.63286 0.010473 -0.000000 0.024284 22.48120 5.06869 7.94708 0.003902 0.009730 -0.004859 15.51154 5.06869 1.46418 -0.003902 0.009730 0.004859 5.81838 3.17683 1.44781 -0.003902 -0.009730 0.004859 12.78804 3.17683 7.93071 0.003902 -0.009730 -0.004859 9.30321 0.00000 4.68926 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.45663 4.12276 4.68107 -0.000000 -0.000000 0.000000 14.14979 4.12276 4.69744 -0.000000 -0.000000 0.000000 19.17380 4.11637 2.33664 -0.004201 -0.010190 0.075156 18.81895 4.11637 7.07461 0.004201 -0.010190 -0.075156 9.12579 4.12915 7.05824 0.004201 0.010190 -0.075156 9.48063 4.12915 2.32027 -0.004201 0.010190 0.075156 20.88087 5.50647 4.86212 -0.056140 0.049150 0.088224 17.11187 5.50647 4.54913 0.056140 0.049150 -0.088224 7.41871 2.73905 4.53276 0.056140 -0.049150 -0.088224 11.18771 2.73905 4.84575 -0.056140 -0.049150 0.088224 16.67579 2.72008 9.22634 -0.095839 0.098923 0.012247 21.31696 2.72008 0.18492 0.095839 0.098923 -0.012247 11.62379 5.52544 0.16855 0.095839 -0.098923 -0.012247 6.98262 5.52544 9.20997 -0.095839 -0.098923 0.012247 3.84185 0.00000 2.59859 -0.021441 -0.000000 -0.028211 14.76457 0.00000 6.77992 0.021441 -0.000000 0.028211 2.09807 0.00000 5.74101 0.024991 -0.000000 -0.005185 16.50834 0.00000 3.63751 -0.024991 -0.000000 0.005185 22.72703 6.46325 1.33352 -0.040269 -0.031683 0.028352 15.26572 6.46325 8.07774 0.040269 -0.031683 -0.028352 5.57256 1.78227 8.06137 0.040269 0.031683 -0.028352 13.03386 1.78227 1.31715 -0.040269 0.031683 0.028352 20.06800 3.79935 8.63367 0.052323 -0.022915 0.001649 17.92474 3.79935 0.77759 -0.052323 -0.022915 -0.001649 8.23158 4.44617 0.76122 -0.052323 0.022915 -0.001649 10.37484 4.44617 8.61730 0.052323 0.022915 0.001649 20.46031 4.46806 3.91671 0.001971 -0.129444 -0.043515 17.53244 4.46806 5.49455 -0.001971 -0.129444 0.043515 7.83927 3.77746 5.47818 -0.001971 0.129444 0.043515 10.76714 3.77746 3.90034 0.001971 0.129444 -0.043515 20.32271 5.24587 6.21387 0.016261 0.019494 -0.071036 17.67004 5.24587 3.19739 -0.016261 0.019494 0.071036 7.97687 2.99965 3.18102 -0.016261 -0.019494 0.071036 10.62955 2.99965 6.19750 0.016261 -0.019494 -0.071036 20.45271 6.85359 4.38522 0.007050 0.045389 0.064818 17.54004 6.85359 5.02604 -0.007050 0.045389 -0.064818 7.84687 1.39193 5.00967 -0.007050 -0.045389 -0.064818 10.75955 1.39193 4.36885 0.007050 -0.045389 0.064818 20.03131 1.39796 9.04688 -0.019017 0.011772 0.031178 17.96144 1.39796 0.36438 0.019017 0.011772 -0.031178 8.26828 6.84756 0.34801 0.019017 -0.011772 -0.031178 10.33814 6.84756 9.03051 -0.019017 -0.011772 0.031178 20.77749 2.98483 1.56369 0.065937 -0.015084 -0.067390 17.21525 2.98483 7.84757 -0.065937 -0.015084 0.067390 7.52209 5.26069 7.83120 -0.065937 0.015084 0.067390 11.08433 5.26069 1.54732 0.065937 0.015084 -0.067390 22.36980 5.54016 4.97340 -0.022583 0.035676 -0.017049 15.62294 5.54016 4.43786 0.022583 0.035676 0.017049 5.92978 2.70536 4.42149 0.022583 -0.035676 0.017049 12.67664 2.70536 4.95703 -0.022583 -0.035676 -0.017049 3.40620 2.68792 0.17597 -0.240063 0.021860 0.018216 15.20022 2.68792 9.20255 0.240063 0.021860 -0.018216 24.89338 5.55760 9.21892 0.240063 -0.021860 -0.018216 13.09936 5.55760 0.19234 -0.240063 -0.021860 0.018216 0.64869 0.00000 2.13434 -0.012697 -0.000000 0.029871 17.95773 0.00000 7.24418 0.012697 -0.000000 -0.029871 9.59924 0.00000 6.78633 -0.044471 -0.000000 -0.327356 9.00718 0.00000 2.59219 0.044471 -0.000000 0.327356 3.59194 2.85911 6.11768 -0.089133 -0.065719 -0.021991 15.01447 2.85911 3.26084 0.089133 -0.065719 0.021991 24.70764 5.38641 3.27721 0.089133 0.065719 0.021991 13.28511 5.38641 6.13405 -0.089133 0.065719 -0.021991 19.73571 5.89206 1.50333 0.165318 -0.045570 -0.003479 18.25704 5.89206 7.90792 -0.165318 -0.045570 0.003479 8.56387 2.35346 7.89155 -0.165318 0.045570 0.003479 10.04254 2.35346 1.48696 0.165318 0.045570 -0.003479 19.25892 2.30236 6.20633 -0.010209 -0.052807 0.081477 18.73383 2.30236 3.20492 0.010209 -0.052807 -0.081477 9.04067 5.94316 3.18855 0.010209 0.052807 -0.081477 9.56575 5.94316 6.18996 -0.010209 0.052807 0.081477 3.52737 3.07969 3.20145 -0.024190 -0.010920 -0.059114 15.07904 3.07969 6.17707 0.024190 -0.010920 0.059114 24.77221 5.16584 6.19344 0.024190 0.010920 0.059114 13.22054 5.16584 3.21782 -0.024190 0.010920 -0.059114 11.92492 0.00000 7.89156 0.013880 -0.000000 -0.022147 6.68150 0.00000 1.48696 -0.013880 -0.000000 0.022147 1.62794 0.00000 2.28969 0.047391 -0.000000 -0.018905 16.97847 0.00000 7.08883 -0.047391 -0.000000 0.018905 0.23972 0.00000 3.02191 0.073164 -0.000000 0.040707 18.36670 0.00000 6.35661 -0.073164 -0.000000 -0.040707 10.52834 0.00000 7.18064 0.123328 -0.000000 0.146660 8.07808 0.00000 2.19787 -0.123328 -0.000000 -0.146660 8.97339 0.00000 7.52872 0.010307 -0.000000 0.123761 9.63303 0.00000 1.84980 -0.010307 -0.000000 -0.123761 4.25970 2.52514 6.79263 -0.062541 -0.026189 -0.026717 14.34671 2.52514 2.58588 0.062541 -0.026189 0.026717 24.03988 5.72038 2.60225 0.062541 0.026189 0.026717 13.95287 5.72038 6.80900 -0.062541 0.026189 -0.026717 3.05543 2.07047 5.85899 0.069907 0.110540 0.044508 15.55099 2.07047 3.51953 -0.069907 0.110540 -0.044508 25.24415 6.17505 3.53590 -0.069907 -0.110540 -0.044508 12.74859 6.17505 5.87536 0.069907 -0.110540 0.044508 20.72360 6.00579 1.43104 -0.132610 0.055698 0.004514 17.26915 6.00579 7.98022 0.132610 0.055698 -0.004514 7.57598 2.23973 7.96385 0.132610 -0.055698 -0.004514 11.03043 2.23973 1.41467 -0.132610 -0.055698 0.004514 19.43641 6.49036 2.21979 0.087779 0.033082 0.055802 18.55634 6.49036 7.19147 -0.087779 0.033082 -0.055802 8.86317 1.75516 7.17510 -0.087779 -0.033082 -0.055802 9.74324 1.75516 2.20342 0.087779 -0.033082 0.055802 20.10497 1.80897 6.13465 -0.015432 0.023955 -0.039510 17.88778 1.80897 3.27661 0.015432 0.023955 0.039510 8.19462 6.43655 3.26024 0.015432 -0.023955 0.039510 10.41180 6.43655 6.11828 -0.015432 -0.023955 -0.039510 18.70004 1.76321 6.80753 0.063120 -0.068429 0.039456 19.29271 1.76321 2.60372 -0.063120 -0.068429 -0.039456 9.59954 6.48231 2.58735 -0.063120 0.068429 -0.039456 9.00687 6.48231 6.79116 0.063120 0.068429 0.039456 3.63978 2.10419 3.10411 0.004347 -0.011636 0.019255 14.96664 2.10419 6.27441 -0.004347 -0.011636 -0.019255 24.65980 6.14133 6.29078 -0.004347 0.011636 -0.019255 13.33294 6.14133 3.12048 0.004347 0.011636 0.019255 22.07757 3.28436 2.74228 0.029720 -0.048530 0.041137 15.91518 3.28436 6.66898 -0.029720 -0.048530 -0.041137 6.22201 4.96116 6.65261 -0.029720 0.048530 -0.041137 12.38440 4.96116 2.72591 0.029720 0.048530 0.041137 12.84973 0.00000 7.53256 0.035170 -0.000000 -0.003259 5.75669 0.00000 1.84596 -0.035170 -0.000000 0.003259 11.97199 0.00000 8.87211 -0.018078 -0.000000 0.007870 6.63443 0.00000 0.50640 0.018078 -0.000000 -0.007870 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0236684666 eV energy without entropy= -688.0236684666 energy(sigma->0) = -688.02366847 d Force = 0.2231878E-01[ 0.182E-01, 0.264E-01] d Energy = 0.2369935E-01-0.138E-02 d Force =-0.8397226E+00[-0.860E+00,-0.819E+00] d Ewald =-0.6953098E+01 0.611E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023699 1 .order -0.023577 -0.028121 -0.019034 (g-gl).g = 0.141E+00 g.g = 0.144E+00 gl.gl = 0.126E+00 g(Force) = 0.138E+00 g(Stress)= 0.590E-02 ortho =-0.583E-03 gamma = 1.12160 trial = 0.19666 opt step = 0.53459 (harmonic = 0.60854) maximal distance =0.02287605 next E = -688.040641 (d E = -0.04067) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2894632E-01 (-0.8768418E+00) number of electron 559.9999964 magnetization augmentation part 35.1848124 magnetization free energy = -0.675710571791E+03 energy without entropy= -0.675710571791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.9051045E-02 (-0.1974701E-01) number of electron 559.9999964 magnetization augmentation part 35.1420785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0574 1.0574 free energy = -0.675719622836E+03 energy without entropy= -0.675719622836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2272649E-02 (-0.5972070E-03) number of electron 559.9999964 magnetization augmentation part 35.1369344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3989 1.0756 1.7223 free energy = -0.675717350188E+03 energy without entropy= -0.675717350188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3708984E-03 (-0.3184261E-03) number of electron 559.9999964 magnetization augmentation part 35.1437869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 2.0482 1.0076 1.0076 free energy = -0.675716979289E+03 energy without entropy= -0.675716979289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.7534065E-05 (-0.4188173E-04) number of electron 559.9999964 magnetization augmentation part 35.1453730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 2.3000 0.9301 1.1121 1.1121 free energy = -0.675716971755E+03 energy without entropy= -0.675716971755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.3194073E-05 (-0.1021797E-04) number of electron 559.9999964 magnetization augmentation part 35.1451647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 2.4150 1.0766 1.0766 1.2182 1.2182 free energy = -0.675716968561E+03 energy without entropy= -0.675716968561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.7996554E-05 (-0.1416463E-05) number of electron 559.9999964 magnetization augmentation part 35.1451647 magnetization free energy = -0.675716960565E+03 energy without entropy= -0.675716960565E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1932 2 -35.1932 3 -34.9303 4 -34.9303 5 -34.8593 6 -34.8593 7 -34.8593 8 -34.8593 9 -39.1206 10 -39.3867 11 -38.8246 12 -38.8246 13 -38.7190 14 -38.7190 15 -38.7190 16 -38.7190 17 -94.8734 18 -94.8734 19 -94.8734 20 -94.8734 21 -94.7373 22 -94.7373 23 -94.7373 24 -94.7373 25 -93.7537 26 -93.7537 27 -93.4294 28 -93.4294 29 -93.2191 30 -93.2191 31 -93.2191 32 -93.2191 33 -74.2850 34 -74.2850 35 -74.2850 36 -74.2850 37 -74.3456 38 -74.3456 39 -74.3456 40 -74.3456 41 -74.4142 42 -74.4142 43 -74.4142 44 -74.4142 45 -74.4931 46 -74.4931 47 -74.4931 48 -74.4931 49 -74.4353 50 -74.4353 51 -74.4353 52 -74.4353 53 -74.4171 54 -74.4171 55 -74.4171 56 -74.4171 57 -74.4596 58 -74.4595 59 -74.4596 60 -74.4595 61 -74.0810 62 -74.0810 63 -74.0810 64 -74.0810 65 -75.9185 66 -75.9185 67 -75.4911 68 -75.4911 69 -75.0789 70 -75.0789 71 -75.0789 72 -75.0789 73 -74.6100 74 -74.6100 75 -74.6100 76 -74.6100 77 -74.9407 78 -74.9407 79 -74.9407 80 -74.9407 81 -74.9515 82 -74.9515 83 -74.9515 84 -74.9515 85 -75.1359 86 -75.1359 87 -39.0620 88 -39.0620 89 -39.7484 90 -39.7484 91 -38.2262 92 -38.2262 93 -39.6312 94 -39.6312 95 -38.1459 96 -38.1459 97 -38.1459 98 -38.1459 99 -38.7211 100 -38.7211 101 -38.7211 102 -38.7211 103 -37.9069 104 -37.9070 105 -37.9069 106 -37.9070 107 -38.4618 108 -38.4618 109 -38.4618 110 -38.4618 111 -38.5874 112 -38.5874 113 -38.5874 114 -38.5874 115 -38.6713 116 -38.6714 117 -38.6713 118 -38.6714 119 -38.5158 120 -38.5158 121 -38.5158 122 -38.5158 123 -38.1750 124 -38.1751 125 -38.1750 126 -38.1751 127 -38.5790 128 -38.5790 129 -38.7239 130 -38.7239 E-fermi : -0.2481 XC(G=0): -8.6388 alpha+bet : -7.8745 Fermi energy: -0.2481185197 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9211 2.00000 2 -27.9211 2.00000 3 -27.6738 2.00000 4 -27.6737 2.00000 5 -27.5981 2.00000 6 -27.5980 2.00000 7 -27.5907 2.00000 8 -27.5907 2.00000 9 -23.3498 2.00000 10 -23.3394 2.00000 11 -23.2817 2.00000 12 -23.2786 2.00000 13 -23.1641 2.00000 14 -23.1570 2.00000 15 -23.1045 2.00000 16 -23.0983 2.00000 17 -20.6217 2.00000 18 -20.6117 2.00000 19 -20.3496 2.00000 20 -20.3335 2.00000 21 -19.7892 2.00000 22 -19.7861 2.00000 23 -19.7347 2.00000 24 -19.7087 2.00000 25 -19.6820 2.00000 26 -19.6732 2.00000 27 -19.6712 2.00000 28 -19.6620 2.00000 29 -19.6555 2.00000 30 -19.6532 2.00000 31 -19.6340 2.00000 32 -19.5937 2.00000 33 -19.5674 2.00000 34 -19.5536 2.00000 35 -19.3927 2.00000 36 -19.3900 2.00000 37 -19.3014 2.00000 38 -19.2975 2.00000 39 -19.1616 2.00000 40 -19.1268 2.00000 41 -19.1021 2.00000 42 -19.0960 2.00000 43 -19.0906 2.00000 44 -19.0677 2.00000 45 -19.0621 2.00000 46 -19.0478 2.00000 47 -19.0391 2.00000 48 -19.0187 2.00000 49 -19.0118 2.00000 50 -19.0014 2.00000 51 -18.9975 2.00000 52 -18.9768 2.00000 53 -18.9633 2.00000 54 -18.9398 2.00000 55 -18.8812 2.00000 56 -18.8715 2.00000 57 -18.8707 2.00000 58 -18.8614 2.00000 59 -18.8466 2.00000 60 -18.8428 2.00000 61 -18.8181 2.00000 62 -18.8063 2.00000 63 -13.3865 2.00000 64 -13.3856 2.00000 65 -12.9865 2.00000 66 -12.9822 2.00000 67 -12.9663 2.00000 68 -12.9638 2.00000 69 -12.8424 2.00000 70 -12.8423 2.00000 71 -11.4536 2.00000 72 -11.4536 2.00000 73 -11.4290 2.00000 74 -11.4261 2.00000 75 -11.3944 2.00000 76 -11.3941 2.00000 77 -11.2125 2.00000 78 -11.2071 2.00000 79 -11.2017 2.00000 80 -11.2016 2.00000 81 -11.1889 2.00000 82 -11.1835 2.00000 83 -11.1802 2.00000 84 -11.1702 2.00000 85 -11.1432 2.00000 86 -11.1421 2.00000 87 -11.1125 2.00000 88 -11.1106 2.00000 89 -11.1003 2.00000 90 -11.0997 2.00000 91 -11.0975 2.00000 92 -11.0898 2.00000 93 -11.0815 2.00000 94 -11.0792 2.00000 95 -9.4471 2.00000 96 -9.2607 2.00000 97 -9.2200 2.00000 98 -9.1153 2.00000 99 -9.0352 2.00000 100 -8.8485 2.00000 101 -8.8090 2.00000 102 -8.6963 2.00000 103 -8.4434 2.00000 104 -8.4222 2.00000 105 -8.3186 2.00000 106 -8.2866 2.00000 107 -7.7819 2.00000 108 -7.7401 2.00000 109 -7.7256 2.00000 110 -7.6905 2.00000 111 -7.6247 2.00000 112 -7.6232 2.00000 113 -7.5658 2.00000 114 -7.5314 2.00000 115 -7.4889 2.00000 116 -7.4862 2.00000 117 -7.4719 2.00000 118 -7.4691 2.00000 119 -7.4668 2.00000 120 -7.3943 2.00000 121 -7.3228 2.00000 122 -7.2707 2.00000 123 -7.2636 2.00000 124 -7.1844 2.00000 125 -6.9713 2.00000 126 -6.9419 2.00000 127 -6.8918 2.00000 128 -6.8843 2.00000 129 -6.7355 2.00000 130 -6.6866 2.00000 131 -6.5766 2.00000 132 -6.5638 2.00000 133 -6.5603 2.00000 134 -6.5405 2.00000 135 -6.5191 2.00000 136 -6.4036 2.00000 137 -6.3827 2.00000 138 -6.3235 2.00000 139 -6.2492 2.00000 140 -6.2283 2.00000 141 -6.1957 2.00000 142 -6.1799 2.00000 143 -6.1353 2.00000 144 -6.1266 2.00000 145 -6.0024 2.00000 146 -5.9800 2.00000 147 -5.8155 2.00000 148 -5.7571 2.00000 149 -5.5488 2.00000 150 -5.5475 2.00000 151 -5.3924 2.00000 152 -5.3227 2.00000 153 -5.2757 2.00000 154 -5.2675 2.00000 155 -4.9312 2.00000 156 -4.8530 2.00000 157 -4.8452 2.00000 158 -4.6752 2.00000 159 -4.6480 2.00000 160 -4.5619 2.00000 161 -4.5422 2.00000 162 -4.4280 2.00000 163 -4.4151 2.00000 164 -4.2632 2.00000 165 -4.2208 2.00000 166 -4.1540 2.00000 167 -4.0550 2.00000 168 -4.0061 2.00000 169 -3.9101 2.00000 170 -3.7138 2.00000 171 -3.6392 2.00000 172 -3.6147 2.00000 173 -3.5083 2.00000 174 -3.5055 2.00000 175 -3.4920 2.00000 176 -3.4652 2.00000 177 -3.4649 2.00000 178 -3.3797 2.00000 179 -3.3718 2.00000 180 -3.3370 2.00000 181 -3.3202 2.00000 182 -3.2598 2.00000 183 -3.2410 2.00000 184 -3.2220 2.00000 185 -3.2033 2.00000 186 -3.1805 2.00000 187 -3.1413 2.00000 188 -3.1051 2.00000 189 -3.0811 2.00000 190 -3.0362 2.00000 191 -2.9976 2.00000 192 -2.9926 2.00000 193 -2.9818 2.00000 194 -2.9812 2.00000 195 -2.9284 2.00000 196 -2.8889 2.00000 197 -2.8827 2.00000 198 -2.8345 2.00000 199 -2.7969 2.00000 200 -2.7686 2.00000 201 -2.7496 2.00000 202 -2.6519 2.00000 203 -2.6292 2.00000 204 -2.6127 2.00000 205 -2.5728 2.00000 206 -2.5666 2.00000 207 -2.5390 2.00000 208 -2.4804 2.00000 209 -2.4300 2.00000 210 -2.4253 2.00000 211 -2.4154 2.00000 212 -2.3084 2.00000 213 -2.2873 2.00000 214 -2.2795 2.00000 215 -2.2770 2.00000 216 -2.2580 2.00000 217 -2.2533 2.00000 218 -2.1526 2.00000 219 -2.0977 2.00000 220 -2.0550 2.00000 221 -2.0402 2.00000 222 -2.0293 2.00000 223 -2.0168 2.00000 224 -1.7883 2.00000 225 -1.7760 2.00000 226 -1.7741 2.00000 227 -1.7655 2.00000 228 -1.7011 2.00000 229 -1.6406 2.00000 230 -1.6140 2.00000 231 -1.6020 2.00000 232 -1.5762 2.00000 233 -1.5500 2.00000 234 -1.5401 2.00000 235 -1.4901 2.00000 236 -1.4705 2.00000 237 -1.4570 2.00000 238 -1.3976 2.00000 239 -1.3580 2.00000 240 -1.3370 2.00000 241 -1.3351 2.00000 242 -1.3126 2.00000 243 -1.2426 2.00000 244 -1.2060 2.00000 245 -1.2019 2.00000 246 -1.1330 2.00000 247 -1.1106 2.00000 248 -1.1084 2.00000 249 -1.0750 2.00000 250 -1.0471 2.00000 251 -1.0303 2.00000 252 -1.0066 2.00000 253 -1.0024 2.00000 254 -0.9741 2.00000 255 -0.9686 2.00000 256 -0.9552 2.00000 257 -0.9106 2.00000 258 -0.8917 2.00000 259 -0.8845 2.00000 260 -0.8826 2.00000 261 -0.8775 2.00000 262 -0.8740 2.00000 263 -0.8359 2.00000 264 -0.8080 2.00000 265 -0.7788 2.00000 266 -0.7669 2.00000 267 -0.7615 2.00000 268 -0.7559 2.00000 269 -0.7199 2.00000 270 -0.7183 2.00000 271 -0.7080 2.00000 272 -0.7079 2.00000 273 -0.6816 2.00000 274 -0.6608 2.00000 275 -0.5992 2.00000 276 -0.5891 2.00000 277 -0.5846 2.00000 278 -0.5760 2.00000 279 -0.5042 2.00000 280 -0.4873 2.00000 281 4.5383 0.00000 282 5.4599 0.00000 283 5.8220 0.00000 284 6.1923 0.00000 285 6.2541 0.00000 286 6.4811 0.00000 287 6.5666 0.00000 288 6.6594 0.00000 289 6.6600 0.00000 290 6.6751 0.00000 291 7.0462 0.00000 292 7.0585 0.00000 293 7.0632 0.00000 294 7.1959 0.00000 295 7.2666 0.00000 296 7.3404 0.00000 297 7.4166 0.00000 298 7.4425 0.00000 299 7.5386 0.00000 300 7.5920 0.00000 301 7.6457 0.00000 302 7.7062 0.00000 303 7.7145 0.00000 304 7.7897 0.00000 305 7.8031 0.00000 306 7.8358 0.00000 307 7.9331 0.00000 308 7.9447 0.00000 309 7.9574 0.00000 310 7.9669 0.00000 311 8.0155 0.00000 312 8.0875 0.00000 313 8.0894 0.00000 314 8.0952 0.00000 315 8.1680 0.00000 316 8.1995 0.00000 317 8.2304 0.00000 318 8.2381 0.00000 319 8.2494 0.00000 320 8.2620 0.00000 321 8.2855 0.00000 322 8.3012 0.00000 323 8.3969 0.00000 324 8.4305 0.00000 325 8.4411 0.00000 326 8.4610 0.00000 327 8.5113 0.00000 328 8.5176 0.00000 329 8.5296 0.00000 330 8.6585 0.00000 331 8.6950 0.00000 332 8.6999 0.00000 333 8.7279 0.00000 334 8.7500 0.00000 335 8.7915 0.00000 336 8.8381 0.00000 337 8.8430 0.00000 338 8.9070 0.00000 339 8.9115 0.00000 340 8.9467 0.00000 341 8.9496 0.00000 342 8.9527 0.00000 343 9.0228 0.00000 344 9.0266 0.00000 345 9.0695 0.00000 346 9.0858 0.00000 347 9.1095 0.00000 348 9.1665 0.00000 349 9.2083 0.00000 350 9.2192 0.00000 351 9.2395 0.00000 352 9.2397 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9211 2.00000 2 -27.9211 2.00000 3 -27.6737 2.00000 4 -27.6737 2.00000 5 -27.5980 2.00000 6 -27.5980 2.00000 7 -27.5907 2.00000 8 -27.5907 2.00000 9 -23.3488 2.00000 10 -23.3404 2.00000 11 -23.2827 2.00000 12 -23.2775 2.00000 13 -23.1648 2.00000 14 -23.1564 2.00000 15 -23.1038 2.00000 16 -23.0990 2.00000 17 -20.6218 2.00000 18 -20.6117 2.00000 19 -20.3496 2.00000 20 -20.3336 2.00000 21 -19.7880 2.00000 22 -19.7875 2.00000 23 -19.7303 2.00000 24 -19.7150 2.00000 25 -19.6846 2.00000 26 -19.6760 2.00000 27 -19.6654 2.00000 28 -19.6576 2.00000 29 -19.6572 2.00000 30 -19.6517 2.00000 31 -19.6259 2.00000 32 -19.6121 2.00000 33 -19.5593 2.00000 34 -19.5543 2.00000 35 -19.3915 2.00000 36 -19.3905 2.00000 37 -19.2994 2.00000 38 -19.2991 2.00000 39 -19.1612 2.00000 40 -19.1325 2.00000 41 -19.1048 2.00000 42 -19.0937 2.00000 43 -19.0810 2.00000 44 -19.0803 2.00000 45 -19.0495 2.00000 46 -19.0464 2.00000 47 -19.0418 2.00000 48 -19.0266 2.00000 49 -19.0133 2.00000 50 -18.9964 2.00000 51 -18.9929 2.00000 52 -18.9791 2.00000 53 -18.9651 2.00000 54 -18.9390 2.00000 55 -18.8808 2.00000 56 -18.8730 2.00000 57 -18.8703 2.00000 58 -18.8607 2.00000 59 -18.8476 2.00000 60 -18.8422 2.00000 61 -18.8188 2.00000 62 -18.8057 2.00000 63 -13.3862 2.00000 64 -13.3859 2.00000 65 -12.9852 2.00000 66 -12.9838 2.00000 67 -12.9653 2.00000 68 -12.9646 2.00000 69 -12.8429 2.00000 70 -12.8416 2.00000 71 -11.4540 2.00000 72 -11.4534 2.00000 73 -11.4281 2.00000 74 -11.4270 2.00000 75 -11.3944 2.00000 76 -11.3941 2.00000 77 -11.2100 2.00000 78 -11.2097 2.00000 79 -11.2031 2.00000 80 -11.2030 2.00000 81 -11.1847 2.00000 82 -11.1835 2.00000 83 -11.1772 2.00000 84 -11.1759 2.00000 85 -11.1422 2.00000 86 -11.1420 2.00000 87 -11.1119 2.00000 88 -11.1118 2.00000 89 -11.1006 2.00000 90 -11.0999 2.00000 91 -11.0941 2.00000 92 -11.0937 2.00000 93 -11.0800 2.00000 94 -11.0799 2.00000 95 -9.4110 2.00000 96 -9.3430 2.00000 97 -9.1812 2.00000 98 -9.1148 2.00000 99 -8.9798 2.00000 100 -8.9111 2.00000 101 -8.7695 2.00000 102 -8.7272 2.00000 103 -8.4435 2.00000 104 -8.4227 2.00000 105 -8.3165 2.00000 106 -8.2842 2.00000 107 -7.7765 2.00000 108 -7.7379 2.00000 109 -7.7307 2.00000 110 -7.6960 2.00000 111 -7.6221 2.00000 112 -7.6026 2.00000 113 -7.5701 2.00000 114 -7.5351 2.00000 115 -7.4918 2.00000 116 -7.4908 2.00000 117 -7.4758 2.00000 118 -7.4517 2.00000 119 -7.4339 2.00000 120 -7.4138 2.00000 121 -7.3390 2.00000 122 -7.2864 2.00000 123 -7.2536 2.00000 124 -7.1871 2.00000 125 -6.9929 2.00000 126 -6.9440 2.00000 127 -6.9100 2.00000 128 -6.9059 2.00000 129 -6.6484 2.00000 130 -6.6469 2.00000 131 -6.6384 2.00000 132 -6.6131 2.00000 133 -6.5293 2.00000 134 -6.5280 2.00000 135 -6.4689 2.00000 136 -6.4171 2.00000 137 -6.3889 2.00000 138 -6.3719 2.00000 139 -6.2348 2.00000 140 -6.2283 2.00000 141 -6.1960 2.00000 142 -6.1856 2.00000 143 -6.1282 2.00000 144 -6.1279 2.00000 145 -6.0121 2.00000 146 -5.9688 2.00000 147 -5.8044 2.00000 148 -5.7687 2.00000 149 -5.5454 2.00000 150 -5.5411 2.00000 151 -5.3939 2.00000 152 -5.3167 2.00000 153 -5.2827 2.00000 154 -5.2757 2.00000 155 -4.8861 2.00000 156 -4.8851 2.00000 157 -4.8081 2.00000 158 -4.7300 2.00000 159 -4.6553 2.00000 160 -4.5425 2.00000 161 -4.5213 2.00000 162 -4.4447 2.00000 163 -4.4262 2.00000 164 -4.2434 2.00000 165 -4.2292 2.00000 166 -4.1669 2.00000 167 -4.0473 2.00000 168 -4.0147 2.00000 169 -3.9200 2.00000 170 -3.7237 2.00000 171 -3.6099 2.00000 172 -3.5792 2.00000 173 -3.5455 2.00000 174 -3.5422 2.00000 175 -3.4782 2.00000 176 -3.4686 2.00000 177 -3.4316 2.00000 178 -3.4156 2.00000 179 -3.3767 2.00000 180 -3.3724 2.00000 181 -3.2885 2.00000 182 -3.2625 2.00000 183 -3.2190 2.00000 184 -3.2023 2.00000 185 -3.1711 2.00000 186 -3.1633 2.00000 187 -3.1449 2.00000 188 -3.1295 2.00000 189 -3.0869 2.00000 190 -3.0760 2.00000 191 -3.0118 2.00000 192 -2.9874 2.00000 193 -2.9689 2.00000 194 -2.9546 2.00000 195 -2.9227 2.00000 196 -2.9112 2.00000 197 -2.8901 2.00000 198 -2.8758 2.00000 199 -2.8119 2.00000 200 -2.7593 2.00000 201 -2.6929 2.00000 202 -2.6881 2.00000 203 -2.6093 2.00000 204 -2.6077 2.00000 205 -2.5759 2.00000 206 -2.5712 2.00000 207 -2.4949 2.00000 208 -2.4787 2.00000 209 -2.4467 2.00000 210 -2.4197 2.00000 211 -2.3358 2.00000 212 -2.3254 2.00000 213 -2.3131 2.00000 214 -2.2912 2.00000 215 -2.2843 2.00000 216 -2.2752 2.00000 217 -2.2081 2.00000 218 -2.1966 2.00000 219 -2.0922 2.00000 220 -2.0640 2.00000 221 -2.0499 2.00000 222 -2.0411 2.00000 223 -1.9716 2.00000 224 -1.8149 2.00000 225 -1.7947 2.00000 226 -1.7650 2.00000 227 -1.7385 2.00000 228 -1.7294 2.00000 229 -1.6209 2.00000 230 -1.6165 2.00000 231 -1.5809 2.00000 232 -1.5803 2.00000 233 -1.5720 2.00000 234 -1.5242 2.00000 235 -1.4960 2.00000 236 -1.4804 2.00000 237 -1.4521 2.00000 238 -1.4111 2.00000 239 -1.3557 2.00000 240 -1.3417 2.00000 241 -1.3294 2.00000 242 -1.3142 2.00000 243 -1.2405 2.00000 244 -1.2394 2.00000 245 -1.1876 2.00000 246 -1.1369 2.00000 247 -1.1089 2.00000 248 -1.0961 2.00000 249 -1.0560 2.00000 250 -1.0380 2.00000 251 -1.0272 2.00000 252 -1.0175 2.00000 253 -1.0060 2.00000 254 -0.9878 2.00000 255 -0.9578 2.00000 256 -0.9555 2.00000 257 -0.9273 2.00000 258 -0.8997 2.00000 259 -0.8965 2.00000 260 -0.8870 2.00000 261 -0.8661 2.00000 262 -0.8490 2.00000 263 -0.8092 2.00000 264 -0.7938 2.00000 265 -0.7775 2.00000 266 -0.7750 2.00000 267 -0.7679 2.00000 268 -0.7574 2.00000 269 -0.7356 2.00000 270 -0.7249 2.00000 271 -0.7104 2.00000 272 -0.7013 2.00000 273 -0.6832 2.00000 274 -0.6758 2.00000 275 -0.6222 2.00000 276 -0.5912 2.00000 277 -0.5811 2.00000 278 -0.5426 2.00000 279 -0.5132 2.00000 280 -0.4935 2.00000 281 4.8698 0.00000 282 4.9984 0.00000 283 5.9100 0.00000 284 6.0478 0.00000 285 6.2843 0.00000 286 6.3965 0.00000 287 6.5175 0.00000 288 6.6660 0.00000 289 6.7313 0.00000 290 6.9402 0.00000 291 6.9726 0.00000 292 7.0514 0.00000 293 7.1997 0.00000 294 7.2359 0.00000 295 7.3245 0.00000 296 7.3360 0.00000 297 7.3855 0.00000 298 7.5060 0.00000 299 7.5356 0.00000 300 7.5985 0.00000 301 7.6113 0.00000 302 7.6703 0.00000 303 7.7235 0.00000 304 7.7740 0.00000 305 7.7926 0.00000 306 7.8074 0.00000 307 7.8614 0.00000 308 7.9089 0.00000 309 7.9679 0.00000 310 7.9749 0.00000 311 7.9947 0.00000 312 8.0462 0.00000 313 8.0738 0.00000 314 8.1397 0.00000 315 8.1486 0.00000 316 8.1721 0.00000 317 8.1805 0.00000 318 8.2224 0.00000 319 8.2480 0.00000 320 8.2490 0.00000 321 8.3213 0.00000 322 8.3293 0.00000 323 8.3978 0.00000 324 8.4373 0.00000 325 8.4576 0.00000 326 8.5096 0.00000 327 8.5402 0.00000 328 8.5712 0.00000 329 8.5992 0.00000 330 8.6329 0.00000 331 8.6645 0.00000 332 8.7063 0.00000 333 8.7337 0.00000 334 8.7610 0.00000 335 8.7814 0.00000 336 8.7940 0.00000 337 8.8454 0.00000 338 8.8703 0.00000 339 8.8828 0.00000 340 8.9021 0.00000 341 8.9130 0.00000 342 8.9519 0.00000 343 8.9647 0.00000 344 9.0489 0.00000 345 9.0955 0.00000 346 9.1028 0.00000 347 9.1186 0.00000 348 9.1614 0.00000 349 9.2161 0.00000 350 9.2300 0.00000 351 9.2777 0.00000 352 9.2815 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9211 2.00000 2 -27.9211 2.00000 3 -27.6738 2.00000 4 -27.6737 2.00000 5 -27.5981 2.00000 6 -27.5980 2.00000 7 -27.5907 2.00000 8 -27.5907 2.00000 9 -23.3479 2.00000 10 -23.3413 2.00000 11 -23.2838 2.00000 12 -23.2766 2.00000 13 -23.1654 2.00000 14 -23.1557 2.00000 15 -23.1032 2.00000 16 -23.0997 2.00000 17 -20.6218 2.00000 18 -20.6117 2.00000 19 -20.3495 2.00000 20 -20.3336 2.00000 21 -19.7883 2.00000 22 -19.7873 2.00000 23 -19.7249 2.00000 24 -19.7203 2.00000 25 -19.6908 2.00000 26 -19.6768 2.00000 27 -19.6633 2.00000 28 -19.6595 2.00000 29 -19.6515 2.00000 30 -19.6425 2.00000 31 -19.6321 2.00000 32 -19.6152 2.00000 33 -19.5647 2.00000 34 -19.5479 2.00000 35 -19.3915 2.00000 36 -19.3906 2.00000 37 -19.3000 2.00000 38 -19.2986 2.00000 39 -19.1611 2.00000 40 -19.1373 2.00000 41 -19.1090 2.00000 42 -19.0866 2.00000 43 -19.0857 2.00000 44 -19.0655 2.00000 45 -19.0585 2.00000 46 -19.0482 2.00000 47 -19.0392 2.00000 48 -19.0293 2.00000 49 -19.0075 2.00000 50 -18.9989 2.00000 51 -18.9948 2.00000 52 -18.9729 2.00000 53 -18.9721 2.00000 54 -18.9383 2.00000 55 -18.8782 2.00000 56 -18.8748 2.00000 57 -18.8692 2.00000 58 -18.8606 2.00000 59 -18.8495 2.00000 60 -18.8420 2.00000 61 -18.8197 2.00000 62 -18.8051 2.00000 63 -13.3868 2.00000 64 -13.3853 2.00000 65 -12.9867 2.00000 66 -12.9824 2.00000 67 -12.9660 2.00000 68 -12.9636 2.00000 69 -12.8434 2.00000 70 -12.8410 2.00000 71 -11.4544 2.00000 72 -11.4532 2.00000 73 -11.4279 2.00000 74 -11.4272 2.00000 75 -11.3943 2.00000 76 -11.3942 2.00000 77 -11.2119 2.00000 78 -11.2070 2.00000 79 -11.2020 2.00000 80 -11.2014 2.00000 81 -11.1906 2.00000 82 -11.1832 2.00000 83 -11.1797 2.00000 84 -11.1712 2.00000 85 -11.1444 2.00000 86 -11.1416 2.00000 87 -11.1128 2.00000 88 -11.1101 2.00000 89 -11.1018 2.00000 90 -11.0985 2.00000 91 -11.0982 2.00000 92 -11.0890 2.00000 93 -11.0815 2.00000 94 -11.0793 2.00000 95 -9.4488 2.00000 96 -9.2480 2.00000 97 -9.1978 2.00000 98 -9.0773 2.00000 99 -9.0664 2.00000 100 -8.9008 2.00000 101 -8.8626 2.00000 102 -8.6236 2.00000 103 -8.4436 2.00000 104 -8.4287 2.00000 105 -8.3176 2.00000 106 -8.2845 2.00000 107 -7.7741 2.00000 108 -7.7424 2.00000 109 -7.7227 2.00000 110 -7.7087 2.00000 111 -7.6176 2.00000 112 -7.5701 2.00000 113 -7.5569 2.00000 114 -7.5500 2.00000 115 -7.5184 2.00000 116 -7.4906 2.00000 117 -7.4742 2.00000 118 -7.4644 2.00000 119 -7.4220 2.00000 120 -7.4053 2.00000 121 -7.3527 2.00000 122 -7.3029 2.00000 123 -7.2698 2.00000 124 -7.1841 2.00000 125 -6.9841 2.00000 126 -6.9169 2.00000 127 -6.9122 2.00000 128 -6.8705 2.00000 129 -6.7435 2.00000 130 -6.7026 2.00000 131 -6.5787 2.00000 132 -6.5568 2.00000 133 -6.5534 2.00000 134 -6.4804 2.00000 135 -6.4679 2.00000 136 -6.4155 2.00000 137 -6.4103 2.00000 138 -6.3879 2.00000 139 -6.2576 2.00000 140 -6.2118 2.00000 141 -6.1927 2.00000 142 -6.1730 2.00000 143 -6.1405 2.00000 144 -6.1215 2.00000 145 -6.0253 2.00000 146 -5.9530 2.00000 147 -5.7947 2.00000 148 -5.7813 2.00000 149 -5.5444 2.00000 150 -5.5335 2.00000 151 -5.3938 2.00000 152 -5.3340 2.00000 153 -5.3158 2.00000 154 -5.2275 2.00000 155 -4.9095 2.00000 156 -4.8621 2.00000 157 -4.7573 2.00000 158 -4.7559 2.00000 159 -4.6940 2.00000 160 -4.5145 2.00000 161 -4.5082 2.00000 162 -4.5077 2.00000 163 -4.3982 2.00000 164 -4.2343 2.00000 165 -4.2314 2.00000 166 -4.1844 2.00000 167 -4.0523 2.00000 168 -4.0007 2.00000 169 -3.9244 2.00000 170 -3.7071 2.00000 171 -3.6274 2.00000 172 -3.6188 2.00000 173 -3.5709 2.00000 174 -3.4990 2.00000 175 -3.4866 2.00000 176 -3.4550 2.00000 177 -3.4286 2.00000 178 -3.4243 2.00000 179 -3.4022 2.00000 180 -3.3567 2.00000 181 -3.2785 2.00000 182 -3.2620 2.00000 183 -3.2285 2.00000 184 -3.2139 2.00000 185 -3.2066 2.00000 186 -3.1192 2.00000 187 -3.1168 2.00000 188 -3.1125 2.00000 189 -3.0860 2.00000 190 -3.0851 2.00000 191 -2.9917 2.00000 192 -2.9893 2.00000 193 -2.9825 2.00000 194 -2.9287 2.00000 195 -2.9187 2.00000 196 -2.9147 2.00000 197 -2.8989 2.00000 198 -2.8831 2.00000 199 -2.7761 2.00000 200 -2.7637 2.00000 201 -2.6977 2.00000 202 -2.6175 2.00000 203 -2.6169 2.00000 204 -2.6057 2.00000 205 -2.5949 2.00000 206 -2.5831 2.00000 207 -2.5675 2.00000 208 -2.4572 2.00000 209 -2.4488 2.00000 210 -2.4095 2.00000 211 -2.3645 2.00000 212 -2.3398 2.00000 213 -2.3200 2.00000 214 -2.2779 2.00000 215 -2.2685 2.00000 216 -2.2582 2.00000 217 -2.2221 2.00000 218 -2.1834 2.00000 219 -2.1174 2.00000 220 -2.0560 2.00000 221 -2.0411 2.00000 222 -2.0243 2.00000 223 -2.0017 2.00000 224 -1.8144 2.00000 225 -1.7963 2.00000 226 -1.7852 2.00000 227 -1.7312 2.00000 228 -1.7098 2.00000 229 -1.6392 2.00000 230 -1.6043 2.00000 231 -1.5930 2.00000 232 -1.5773 2.00000 233 -1.5356 2.00000 234 -1.5201 2.00000 235 -1.5051 2.00000 236 -1.4902 2.00000 237 -1.4582 2.00000 238 -1.4051 2.00000 239 -1.3639 2.00000 240 -1.3466 2.00000 241 -1.3296 2.00000 242 -1.3084 2.00000 243 -1.2962 2.00000 244 -1.2240 2.00000 245 -1.2006 2.00000 246 -1.1284 2.00000 247 -1.0894 2.00000 248 -1.0883 2.00000 249 -1.0499 2.00000 250 -1.0262 2.00000 251 -1.0257 2.00000 252 -1.0214 2.00000 253 -1.0038 2.00000 254 -1.0003 2.00000 255 -0.9577 2.00000 256 -0.9336 2.00000 257 -0.9161 2.00000 258 -0.9047 2.00000 259 -0.9020 2.00000 260 -0.8755 2.00000 261 -0.8382 2.00000 262 -0.8268 2.00000 263 -0.8240 2.00000 264 -0.8172 2.00000 265 -0.8094 2.00000 266 -0.7795 2.00000 267 -0.7759 2.00000 268 -0.7758 2.00000 269 -0.7333 2.00000 270 -0.7277 2.00000 271 -0.7090 2.00000 272 -0.6859 2.00000 273 -0.6851 2.00000 274 -0.6744 2.00000 275 -0.6191 2.00000 276 -0.6084 2.00000 277 -0.5804 2.00000 278 -0.5472 2.00000 279 -0.4972 2.00000 280 -0.4905 2.00000 281 5.0182 0.00000 282 5.2073 0.00000 283 5.3012 0.00000 284 6.0752 0.00000 285 6.2567 0.00000 286 6.4786 0.00000 287 6.5838 0.00000 288 6.6559 0.00000 289 6.7854 0.00000 290 6.8139 0.00000 291 7.0877 0.00000 292 7.1132 0.00000 293 7.2106 0.00000 294 7.2440 0.00000 295 7.3411 0.00000 296 7.4200 0.00000 297 7.5115 0.00000 298 7.5176 0.00000 299 7.5339 0.00000 300 7.5820 0.00000 301 7.5940 0.00000 302 7.6785 0.00000 303 7.7487 0.00000 304 7.7993 0.00000 305 7.8027 0.00000 306 7.8052 0.00000 307 7.8251 0.00000 308 7.9006 0.00000 309 7.9128 0.00000 310 7.9454 0.00000 311 7.9765 0.00000 312 8.0069 0.00000 313 8.0759 0.00000 314 8.0900 0.00000 315 8.0961 0.00000 316 8.1878 0.00000 317 8.2507 0.00000 318 8.2514 0.00000 319 8.2634 0.00000 320 8.2866 0.00000 321 8.3098 0.00000 322 8.3831 0.00000 323 8.3841 0.00000 324 8.4324 0.00000 325 8.4371 0.00000 326 8.4857 0.00000 327 8.5071 0.00000 328 8.5568 0.00000 329 8.5974 0.00000 330 8.6145 0.00000 331 8.6221 0.00000 332 8.6755 0.00000 333 8.7408 0.00000 334 8.7430 0.00000 335 8.7520 0.00000 336 8.8068 0.00000 337 8.8169 0.00000 338 8.8334 0.00000 339 8.8341 0.00000 340 8.9353 0.00000 341 8.9431 0.00000 342 8.9855 0.00000 343 9.0140 0.00000 344 9.0194 0.00000 345 9.0349 0.00000 346 9.0527 0.00000 347 9.1058 0.00000 348 9.1988 0.00000 349 9.2460 0.00000 350 9.2518 0.00000 351 9.2809 0.00000 352 9.3034 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9211 2.00000 2 -27.9211 2.00000 3 -27.6738 2.00000 4 -27.6737 2.00000 5 -27.5980 2.00000 6 -27.5980 2.00000 7 -27.5907 2.00000 8 -27.5907 2.00000 9 -23.3493 2.00000 10 -23.3389 2.00000 11 -23.2815 2.00000 12 -23.2783 2.00000 13 -23.1645 2.00000 14 -23.1574 2.00000 15 -23.1046 2.00000 16 -23.0984 2.00000 17 -20.6168 2.00000 18 -20.6165 2.00000 19 -20.3447 2.00000 20 -20.3386 2.00000 21 -19.7938 2.00000 22 -19.7846 2.00000 23 -19.7626 2.00000 24 -19.6821 2.00000 25 -19.6812 2.00000 26 -19.6717 2.00000 27 -19.6704 2.00000 28 -19.6599 2.00000 29 -19.6571 2.00000 30 -19.6459 2.00000 31 -19.6254 2.00000 32 -19.6018 2.00000 33 -19.5618 2.00000 34 -19.5584 2.00000 35 -19.4354 2.00000 36 -19.3402 2.00000 37 -19.3331 2.00000 38 -19.2621 2.00000 39 -19.1542 2.00000 40 -19.1258 2.00000 41 -19.1028 2.00000 42 -19.1004 2.00000 43 -19.0845 2.00000 44 -19.0702 2.00000 45 -19.0612 2.00000 46 -19.0570 2.00000 47 -19.0434 2.00000 48 -19.0227 2.00000 49 -19.0171 2.00000 50 -19.0022 2.00000 51 -18.9947 2.00000 52 -18.9770 2.00000 53 -18.9645 2.00000 54 -18.9383 2.00000 55 -18.8809 2.00000 56 -18.8760 2.00000 57 -18.8710 2.00000 58 -18.8605 2.00000 59 -18.8500 2.00000 60 -18.8397 2.00000 61 -18.8176 2.00000 62 -18.8057 2.00000 63 -13.3901 2.00000 64 -13.3901 2.00000 65 -12.9876 2.00000 66 -12.9838 2.00000 67 -12.9565 2.00000 68 -12.9565 2.00000 69 -12.8431 2.00000 70 -12.8412 2.00000 71 -11.4557 2.00000 72 -11.4546 2.00000 73 -11.4287 2.00000 74 -11.4269 2.00000 75 -11.3991 2.00000 76 -11.3986 2.00000 77 -11.2115 2.00000 78 -11.2040 2.00000 79 -11.2023 2.00000 80 -11.1997 2.00000 81 -11.1886 2.00000 82 -11.1834 2.00000 83 -11.1813 2.00000 84 -11.1711 2.00000 85 -11.1431 2.00000 86 -11.1419 2.00000 87 -11.1122 2.00000 88 -11.1101 2.00000 89 -11.1021 2.00000 90 -11.0994 2.00000 91 -11.0967 2.00000 92 -11.0906 2.00000 93 -11.0815 2.00000 94 -11.0788 2.00000 95 -9.3446 2.00000 96 -9.2354 2.00000 97 -9.1407 2.00000 98 -9.1170 2.00000 99 -8.9926 2.00000 100 -8.9698 2.00000 101 -8.9109 2.00000 102 -8.8167 2.00000 103 -8.4358 2.00000 104 -8.4320 2.00000 105 -8.3108 2.00000 106 -8.3015 2.00000 107 -7.7549 2.00000 108 -7.7348 2.00000 109 -7.7280 2.00000 110 -7.7272 2.00000 111 -7.6224 2.00000 112 -7.5968 2.00000 113 -7.5632 2.00000 114 -7.5121 2.00000 115 -7.4905 2.00000 116 -7.4840 2.00000 117 -7.4827 2.00000 118 -7.4494 2.00000 119 -7.4391 2.00000 120 -7.4022 2.00000 121 -7.3258 2.00000 122 -7.2801 2.00000 123 -7.2660 2.00000 124 -7.1852 2.00000 125 -6.9835 2.00000 126 -6.9680 2.00000 127 -6.8505 2.00000 128 -6.8146 2.00000 129 -6.7138 2.00000 130 -6.6908 2.00000 131 -6.5999 2.00000 132 -6.5662 2.00000 133 -6.5357 2.00000 134 -6.4725 2.00000 135 -6.4611 2.00000 136 -6.3903 2.00000 137 -6.3497 2.00000 138 -6.3350 2.00000 139 -6.3134 2.00000 140 -6.3007 2.00000 141 -6.2789 2.00000 142 -6.1634 2.00000 143 -6.1546 2.00000 144 -6.1441 2.00000 145 -5.9852 2.00000 146 -5.9815 2.00000 147 -5.8140 2.00000 148 -5.7453 2.00000 149 -5.5641 2.00000 150 -5.5480 2.00000 151 -5.4045 2.00000 152 -5.3078 2.00000 153 -5.2438 2.00000 154 -5.2350 2.00000 155 -4.9487 2.00000 156 -4.8700 2.00000 157 -4.8187 2.00000 158 -4.6890 2.00000 159 -4.6616 2.00000 160 -4.5898 2.00000 161 -4.5136 2.00000 162 -4.4379 2.00000 163 -4.3982 2.00000 164 -4.2374 2.00000 165 -4.2307 2.00000 166 -4.1759 2.00000 167 -4.0627 2.00000 168 -3.9776 2.00000 169 -3.8832 2.00000 170 -3.8058 2.00000 171 -3.6358 2.00000 172 -3.5751 2.00000 173 -3.5496 2.00000 174 -3.5447 2.00000 175 -3.4962 2.00000 176 -3.4329 2.00000 177 -3.4297 2.00000 178 -3.4250 2.00000 179 -3.4065 2.00000 180 -3.3568 2.00000 181 -3.2143 2.00000 182 -3.2018 2.00000 183 -3.1808 2.00000 184 -3.1739 2.00000 185 -3.1723 2.00000 186 -3.1332 2.00000 187 -3.1161 2.00000 188 -3.1075 2.00000 189 -3.0811 2.00000 190 -3.0726 2.00000 191 -3.0666 2.00000 192 -3.0090 2.00000 193 -3.0048 2.00000 194 -2.9708 2.00000 195 -2.9217 2.00000 196 -2.8867 2.00000 197 -2.8482 2.00000 198 -2.8394 2.00000 199 -2.8345 2.00000 200 -2.7700 2.00000 201 -2.7115 2.00000 202 -2.6797 2.00000 203 -2.6444 2.00000 204 -2.6413 2.00000 205 -2.6015 2.00000 206 -2.5811 2.00000 207 -2.5567 2.00000 208 -2.5336 2.00000 209 -2.4621 2.00000 210 -2.4446 2.00000 211 -2.4284 2.00000 212 -2.3909 2.00000 213 -2.2714 2.00000 214 -2.2473 2.00000 215 -2.2358 2.00000 216 -2.2041 2.00000 217 -2.1977 2.00000 218 -2.1363 2.00000 219 -2.0826 2.00000 220 -2.0596 2.00000 221 -1.9927 2.00000 222 -1.9708 2.00000 223 -1.8743 2.00000 224 -1.8009 2.00000 225 -1.7920 2.00000 226 -1.7769 2.00000 227 -1.7709 2.00000 228 -1.6974 2.00000 229 -1.6478 2.00000 230 -1.6390 2.00000 231 -1.5995 2.00000 232 -1.5797 2.00000 233 -1.5724 2.00000 234 -1.5550 2.00000 235 -1.5446 2.00000 236 -1.5414 2.00000 237 -1.5030 2.00000 238 -1.4592 2.00000 239 -1.3662 2.00000 240 -1.3294 2.00000 241 -1.3155 2.00000 242 -1.3114 2.00000 243 -1.2135 2.00000 244 -1.1987 2.00000 245 -1.1464 2.00000 246 -1.1222 2.00000 247 -1.1091 2.00000 248 -1.1003 2.00000 249 -1.0860 2.00000 250 -1.0378 2.00000 251 -1.0331 2.00000 252 -1.0253 2.00000 253 -0.9944 2.00000 254 -0.9786 2.00000 255 -0.9654 2.00000 256 -0.9505 2.00000 257 -0.9312 2.00000 258 -0.9055 2.00000 259 -0.9030 2.00000 260 -0.8806 2.00000 261 -0.8801 2.00000 262 -0.8234 2.00000 263 -0.8190 2.00000 264 -0.8121 2.00000 265 -0.8062 2.00000 266 -0.7978 2.00000 267 -0.7824 2.00000 268 -0.7782 2.00000 269 -0.7468 2.00000 270 -0.7466 2.00000 271 -0.7438 2.00000 272 -0.7166 2.00000 273 -0.7019 2.00000 274 -0.6321 2.00000 275 -0.6025 2.00000 276 -0.5851 2.00000 277 -0.5816 2.00000 278 -0.5715 2.00000 279 -0.5009 2.00000 280 -0.4800 2.00000 281 5.0955 0.00000 282 5.2119 0.00000 283 5.9263 0.00000 284 6.0484 0.00000 285 6.1400 0.00000 286 6.2001 0.00000 287 6.6094 0.00000 288 6.6878 0.00000 289 6.7478 0.00000 290 6.9377 0.00000 291 6.9401 0.00000 292 7.0280 0.00000 293 7.0415 0.00000 294 7.0834 0.00000 295 7.3103 0.00000 296 7.3376 0.00000 297 7.3773 0.00000 298 7.5020 0.00000 299 7.5075 0.00000 300 7.5510 0.00000 301 7.5727 0.00000 302 7.6087 0.00000 303 7.6865 0.00000 304 7.7476 0.00000 305 7.7670 0.00000 306 7.7730 0.00000 307 7.8633 0.00000 308 7.8892 0.00000 309 7.9583 0.00000 310 7.9911 0.00000 311 8.0438 0.00000 312 8.0441 0.00000 313 8.0600 0.00000 314 8.0918 0.00000 315 8.0947 0.00000 316 8.1544 0.00000 317 8.1664 0.00000 318 8.2091 0.00000 319 8.2652 0.00000 320 8.3502 0.00000 321 8.3717 0.00000 322 8.3918 0.00000 323 8.4323 0.00000 324 8.4850 0.00000 325 8.5141 0.00000 326 8.5583 0.00000 327 8.5594 0.00000 328 8.5681 0.00000 329 8.5802 0.00000 330 8.6855 0.00000 331 8.7029 0.00000 332 8.7283 0.00000 333 8.7420 0.00000 334 8.7436 0.00000 335 8.8286 0.00000 336 8.8512 0.00000 337 8.8639 0.00000 338 8.8746 0.00000 339 8.9087 0.00000 340 8.9273 0.00000 341 8.9819 0.00000 342 8.9895 0.00000 343 8.9943 0.00000 344 9.0995 0.00000 345 9.1080 0.00000 346 9.1365 0.00000 347 9.1593 0.00000 348 9.1622 0.00000 349 9.1956 0.00000 350 9.2364 0.00000 351 9.3079 0.00000 352 9.3170 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9211 2.00000 2 -27.9211 2.00000 3 -27.6737 2.00000 4 -27.6737 2.00000 5 -27.5980 2.00000 6 -27.5980 2.00000 7 -27.5907 2.00000 8 -27.5907 2.00000 9 -23.3485 2.00000 10 -23.3399 2.00000 11 -23.2826 2.00000 12 -23.2773 2.00000 13 -23.1653 2.00000 14 -23.1567 2.00000 15 -23.1040 2.00000 16 -23.0992 2.00000 17 -20.6170 2.00000 18 -20.6168 2.00000 19 -20.3448 2.00000 20 -20.3387 2.00000 21 -19.7957 2.00000 22 -19.7894 2.00000 23 -19.7477 2.00000 24 -19.6977 2.00000 25 -19.6861 2.00000 26 -19.6751 2.00000 27 -19.6616 2.00000 28 -19.6589 2.00000 29 -19.6571 2.00000 30 -19.6382 2.00000 31 -19.6232 2.00000 32 -19.6096 2.00000 33 -19.5601 2.00000 34 -19.5586 2.00000 35 -19.4342 2.00000 36 -19.3416 2.00000 37 -19.3336 2.00000 38 -19.2601 2.00000 39 -19.1546 2.00000 40 -19.1315 2.00000 41 -19.1057 2.00000 42 -19.0965 2.00000 43 -19.0800 2.00000 44 -19.0704 2.00000 45 -19.0629 2.00000 46 -19.0579 2.00000 47 -19.0412 2.00000 48 -19.0250 2.00000 49 -19.0148 2.00000 50 -19.0050 2.00000 51 -18.9899 2.00000 52 -18.9768 2.00000 53 -18.9685 2.00000 54 -18.9375 2.00000 55 -18.8824 2.00000 56 -18.8751 2.00000 57 -18.8696 2.00000 58 -18.8601 2.00000 59 -18.8487 2.00000 60 -18.8430 2.00000 61 -18.8181 2.00000 62 -18.8052 2.00000 63 -13.3905 2.00000 64 -13.3898 2.00000 65 -12.9859 2.00000 66 -12.9857 2.00000 67 -12.9569 2.00000 68 -12.9559 2.00000 69 -12.8423 2.00000 70 -12.8418 2.00000 71 -11.4555 2.00000 72 -11.4550 2.00000 73 -11.4283 2.00000 74 -11.4272 2.00000 75 -11.3990 2.00000 76 -11.3985 2.00000 77 -11.2089 2.00000 78 -11.2085 2.00000 79 -11.2011 2.00000 80 -11.2009 2.00000 81 -11.1855 2.00000 82 -11.1843 2.00000 83 -11.1778 2.00000 84 -11.1764 2.00000 85 -11.1422 2.00000 86 -11.1420 2.00000 87 -11.1117 2.00000 88 -11.1114 2.00000 89 -11.1008 2.00000 90 -11.1004 2.00000 91 -11.0941 2.00000 92 -11.0939 2.00000 93 -11.0799 2.00000 94 -11.0797 2.00000 95 -9.3496 2.00000 96 -9.2170 2.00000 97 -9.1419 2.00000 98 -9.1194 2.00000 99 -8.9892 2.00000 100 -8.9730 2.00000 101 -8.9291 2.00000 102 -8.8085 2.00000 103 -8.4361 2.00000 104 -8.4328 2.00000 105 -8.3103 2.00000 106 -8.2996 2.00000 107 -7.7463 2.00000 108 -7.7400 2.00000 109 -7.7268 2.00000 110 -7.7258 2.00000 111 -7.6222 2.00000 112 -7.6081 2.00000 113 -7.5660 2.00000 114 -7.5117 2.00000 115 -7.5096 2.00000 116 -7.4641 2.00000 117 -7.4587 2.00000 118 -7.4569 2.00000 119 -7.4199 2.00000 120 -7.4150 2.00000 121 -7.3387 2.00000 122 -7.2805 2.00000 123 -7.2801 2.00000 124 -7.1702 2.00000 125 -7.0288 2.00000 126 -6.9556 2.00000 127 -6.8486 2.00000 128 -6.8149 2.00000 129 -6.6836 2.00000 130 -6.6334 2.00000 131 -6.6218 2.00000 132 -6.6179 2.00000 133 -6.5016 2.00000 134 -6.4979 2.00000 135 -6.4732 2.00000 136 -6.4014 2.00000 137 -6.3385 2.00000 138 -6.3379 2.00000 139 -6.3278 2.00000 140 -6.2884 2.00000 141 -6.2282 2.00000 142 -6.1789 2.00000 143 -6.1663 2.00000 144 -6.1537 2.00000 145 -6.0005 2.00000 146 -5.9655 2.00000 147 -5.7941 2.00000 148 -5.7637 2.00000 149 -5.5633 2.00000 150 -5.5288 2.00000 151 -5.4046 2.00000 152 -5.3089 2.00000 153 -5.2620 2.00000 154 -5.2387 2.00000 155 -4.9122 2.00000 156 -4.9115 2.00000 157 -4.7888 2.00000 158 -4.7194 2.00000 159 -4.6722 2.00000 160 -4.5457 2.00000 161 -4.5104 2.00000 162 -4.4526 2.00000 163 -4.4134 2.00000 164 -4.2456 2.00000 165 -4.2163 2.00000 166 -4.1943 2.00000 167 -4.0590 2.00000 168 -3.9816 2.00000 169 -3.8751 2.00000 170 -3.8136 2.00000 171 -3.6373 2.00000 172 -3.5873 2.00000 173 -3.5838 2.00000 174 -3.4845 2.00000 175 -3.4759 2.00000 176 -3.4644 2.00000 177 -3.4289 2.00000 178 -3.4222 2.00000 179 -3.4054 2.00000 180 -3.3581 2.00000 181 -3.2166 2.00000 182 -3.1972 2.00000 183 -3.1755 2.00000 184 -3.1626 2.00000 185 -3.1424 2.00000 186 -3.1221 2.00000 187 -3.1203 2.00000 188 -3.1135 2.00000 189 -3.0927 2.00000 190 -3.0861 2.00000 191 -3.0814 2.00000 192 -3.0315 2.00000 193 -3.0295 2.00000 194 -2.9300 2.00000 195 -2.8909 2.00000 196 -2.8854 2.00000 197 -2.8639 2.00000 198 -2.8310 2.00000 199 -2.7946 2.00000 200 -2.7725 2.00000 201 -2.7002 2.00000 202 -2.6979 2.00000 203 -2.6762 2.00000 204 -2.6556 2.00000 205 -2.6085 2.00000 206 -2.5967 2.00000 207 -2.5691 2.00000 208 -2.5673 2.00000 209 -2.4315 2.00000 210 -2.4133 2.00000 211 -2.4001 2.00000 212 -2.3483 2.00000 213 -2.2795 2.00000 214 -2.2661 2.00000 215 -2.2602 2.00000 216 -2.2250 2.00000 217 -2.1689 2.00000 218 -2.1628 2.00000 219 -2.0800 2.00000 220 -2.0576 2.00000 221 -1.9926 2.00000 222 -1.9680 2.00000 223 -1.8809 2.00000 224 -1.8038 2.00000 225 -1.7955 2.00000 226 -1.7893 2.00000 227 -1.7673 2.00000 228 -1.6974 2.00000 229 -1.6593 2.00000 230 -1.6127 2.00000 231 -1.6118 2.00000 232 -1.5750 2.00000 233 -1.5722 2.00000 234 -1.5575 2.00000 235 -1.5463 2.00000 236 -1.5192 2.00000 237 -1.4902 2.00000 238 -1.4835 2.00000 239 -1.3493 2.00000 240 -1.3462 2.00000 241 -1.3239 2.00000 242 -1.3112 2.00000 243 -1.2169 2.00000 244 -1.2108 2.00000 245 -1.1715 2.00000 246 -1.1228 2.00000 247 -1.0823 2.00000 248 -1.0790 2.00000 249 -1.0600 2.00000 250 -1.0523 2.00000 251 -1.0467 2.00000 252 -1.0271 2.00000 253 -1.0071 2.00000 254 -0.9817 2.00000 255 -0.9427 2.00000 256 -0.9420 2.00000 257 -0.9349 2.00000 258 -0.9098 2.00000 259 -0.8974 2.00000 260 -0.8708 2.00000 261 -0.8674 2.00000 262 -0.8386 2.00000 263 -0.8263 2.00000 264 -0.8077 2.00000 265 -0.8057 2.00000 266 -0.8022 2.00000 267 -0.7850 2.00000 268 -0.7748 2.00000 269 -0.7560 2.00000 270 -0.7336 2.00000 271 -0.7288 2.00000 272 -0.7227 2.00000 273 -0.6889 2.00000 274 -0.6781 2.00000 275 -0.6293 2.00000 276 -0.5862 2.00000 277 -0.5717 2.00000 278 -0.5358 2.00000 279 -0.5051 2.00000 280 -0.4920 2.00000 281 5.2262 0.00000 282 5.3594 0.00000 283 5.6673 0.00000 284 5.7480 0.00000 285 6.3189 0.00000 286 6.3505 0.00000 287 6.4324 0.00000 288 6.5213 0.00000 289 6.7985 0.00000 290 6.8444 0.00000 291 6.9485 0.00000 292 7.1109 0.00000 293 7.1544 0.00000 294 7.2889 0.00000 295 7.3289 0.00000 296 7.3586 0.00000 297 7.3657 0.00000 298 7.4381 0.00000 299 7.4737 0.00000 300 7.5862 0.00000 301 7.5923 0.00000 302 7.6117 0.00000 303 7.6907 0.00000 304 7.7835 0.00000 305 7.8028 0.00000 306 7.8282 0.00000 307 7.8648 0.00000 308 7.9400 0.00000 309 7.9565 0.00000 310 7.9704 0.00000 311 8.0317 0.00000 312 8.0492 0.00000 313 8.0822 0.00000 314 8.1088 0.00000 315 8.1161 0.00000 316 8.1567 0.00000 317 8.1603 0.00000 318 8.2040 0.00000 319 8.2270 0.00000 320 8.2653 0.00000 321 8.2933 0.00000 322 8.3253 0.00000 323 8.3903 0.00000 324 8.4786 0.00000 325 8.4919 0.00000 326 8.4947 0.00000 327 8.5406 0.00000 328 8.5616 0.00000 329 8.6522 0.00000 330 8.6605 0.00000 331 8.6954 0.00000 332 8.7197 0.00000 333 8.7477 0.00000 334 8.7973 0.00000 335 8.8059 0.00000 336 8.8329 0.00000 337 8.8358 0.00000 338 8.8775 0.00000 339 8.8857 0.00000 340 8.9569 0.00000 341 9.0040 0.00000 342 9.0242 0.00000 343 9.0750 0.00000 344 9.0787 0.00000 345 9.0923 0.00000 346 9.1283 0.00000 347 9.1796 0.00000 348 9.2024 0.00000 349 9.2118 0.00000 350 9.2791 0.00000 351 9.3080 0.00000 352 9.3184 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9211 2.00000 2 -27.9211 2.00000 3 -27.6738 2.00000 4 -27.6737 2.00000 5 -27.5980 2.00000 6 -27.5980 2.00000 7 -27.5907 2.00000 8 -27.5907 2.00000 9 -23.3475 2.00000 10 -23.3409 2.00000 11 -23.2836 2.00000 12 -23.2764 2.00000 13 -23.1659 2.00000 14 -23.1560 2.00000 15 -23.1034 2.00000 16 -23.0999 2.00000 17 -20.6169 2.00000 18 -20.6167 2.00000 19 -20.3448 2.00000 20 -20.3387 2.00000 21 -19.8003 2.00000 22 -19.7873 2.00000 23 -19.7338 2.00000 24 -19.7099 2.00000 25 -19.6905 2.00000 26 -19.6731 2.00000 27 -19.6651 2.00000 28 -19.6608 2.00000 29 -19.6566 2.00000 30 -19.6285 2.00000 31 -19.6176 2.00000 32 -19.6170 2.00000 33 -19.5601 2.00000 34 -19.5573 2.00000 35 -19.4349 2.00000 36 -19.3429 2.00000 37 -19.3344 2.00000 38 -19.2572 2.00000 39 -19.1550 2.00000 40 -19.1356 2.00000 41 -19.1106 2.00000 42 -19.0903 2.00000 43 -19.0777 2.00000 44 -19.0683 2.00000 45 -19.0619 2.00000 46 -19.0576 2.00000 47 -19.0416 2.00000 48 -19.0326 2.00000 49 -19.0064 2.00000 50 -19.0040 2.00000 51 -18.9944 2.00000 52 -18.9766 2.00000 53 -18.9696 2.00000 54 -18.9370 2.00000 55 -18.8837 2.00000 56 -18.8753 2.00000 57 -18.8684 2.00000 58 -18.8599 2.00000 59 -18.8463 2.00000 60 -18.8456 2.00000 61 -18.8187 2.00000 62 -18.8047 2.00000 63 -13.3909 2.00000 64 -13.3894 2.00000 65 -12.9870 2.00000 66 -12.9847 2.00000 67 -12.9579 2.00000 68 -12.9548 2.00000 69 -12.8433 2.00000 70 -12.8407 2.00000 71 -11.4555 2.00000 72 -11.4552 2.00000 73 -11.4297 2.00000 74 -11.4258 2.00000 75 -11.3989 2.00000 76 -11.3987 2.00000 77 -11.2108 2.00000 78 -11.2040 2.00000 79 -11.2029 2.00000 80 -11.1994 2.00000 81 -11.1900 2.00000 82 -11.1831 2.00000 83 -11.1808 2.00000 84 -11.1722 2.00000 85 -11.1443 2.00000 86 -11.1414 2.00000 87 -11.1125 2.00000 88 -11.1097 2.00000 89 -11.1034 2.00000 90 -11.0984 2.00000 91 -11.0973 2.00000 92 -11.0900 2.00000 93 -11.0816 2.00000 94 -11.0784 2.00000 95 -9.3534 2.00000 96 -9.2053 2.00000 97 -9.1253 2.00000 98 -9.1085 2.00000 99 -9.0339 2.00000 100 -8.9870 2.00000 101 -8.9106 2.00000 102 -8.8018 2.00000 103 -8.4373 2.00000 104 -8.4344 2.00000 105 -8.3095 2.00000 106 -8.2984 2.00000 107 -7.7475 2.00000 108 -7.7342 2.00000 109 -7.7190 2.00000 110 -7.7152 2.00000 111 -7.6203 2.00000 112 -7.6157 2.00000 113 -7.5700 2.00000 114 -7.5388 2.00000 115 -7.5107 2.00000 116 -7.4722 2.00000 117 -7.4660 2.00000 118 -7.4326 2.00000 119 -7.4141 2.00000 120 -7.3961 2.00000 121 -7.3620 2.00000 122 -7.3056 2.00000 123 -7.2731 2.00000 124 -7.1720 2.00000 125 -7.0094 2.00000 126 -6.9434 2.00000 127 -6.8160 2.00000 128 -6.7908 2.00000 129 -6.7202 2.00000 130 -6.7121 2.00000 131 -6.6260 2.00000 132 -6.5513 2.00000 133 -6.5423 2.00000 134 -6.5028 2.00000 135 -6.4607 2.00000 136 -6.3960 2.00000 137 -6.3446 2.00000 138 -6.3222 2.00000 139 -6.3145 2.00000 140 -6.2835 2.00000 141 -6.2238 2.00000 142 -6.2117 2.00000 143 -6.1547 2.00000 144 -6.1464 2.00000 145 -6.0211 2.00000 146 -5.9409 2.00000 147 -5.7836 2.00000 148 -5.7802 2.00000 149 -5.5610 2.00000 150 -5.5127 2.00000 151 -5.4049 2.00000 152 -5.3079 2.00000 153 -5.3021 2.00000 154 -5.2100 2.00000 155 -4.9380 2.00000 156 -4.8928 2.00000 157 -4.7716 2.00000 158 -4.7458 2.00000 159 -4.6743 2.00000 160 -4.5121 2.00000 161 -4.5076 2.00000 162 -4.4595 2.00000 163 -4.4287 2.00000 164 -4.2518 2.00000 165 -4.2493 2.00000 166 -4.1723 2.00000 167 -4.0758 2.00000 168 -3.9705 2.00000 169 -3.8646 2.00000 170 -3.8003 2.00000 171 -3.6524 2.00000 172 -3.6442 2.00000 173 -3.5127 2.00000 174 -3.4796 2.00000 175 -3.4774 2.00000 176 -3.4650 2.00000 177 -3.4477 2.00000 178 -3.4211 2.00000 179 -3.4138 2.00000 180 -3.3672 2.00000 181 -3.1872 2.00000 182 -3.1798 2.00000 183 -3.1770 2.00000 184 -3.1731 2.00000 185 -3.1457 2.00000 186 -3.1203 2.00000 187 -3.1048 2.00000 188 -3.0901 2.00000 189 -3.0790 2.00000 190 -3.0705 2.00000 191 -3.0641 2.00000 192 -3.0329 2.00000 193 -3.0299 2.00000 194 -2.9916 2.00000 195 -2.9492 2.00000 196 -2.8880 2.00000 197 -2.8535 2.00000 198 -2.8110 2.00000 199 -2.7804 2.00000 200 -2.7737 2.00000 201 -2.6852 2.00000 202 -2.6846 2.00000 203 -2.6701 2.00000 204 -2.6460 2.00000 205 -2.6412 2.00000 206 -2.5824 2.00000 207 -2.5694 2.00000 208 -2.5401 2.00000 209 -2.4665 2.00000 210 -2.4343 2.00000 211 -2.4090 2.00000 212 -2.3568 2.00000 213 -2.2848 2.00000 214 -2.2597 2.00000 215 -2.2458 2.00000 216 -2.2157 2.00000 217 -2.1700 2.00000 218 -2.1609 2.00000 219 -2.0870 2.00000 220 -2.0535 2.00000 221 -2.0020 2.00000 222 -1.9697 2.00000 223 -1.8768 2.00000 224 -1.8144 2.00000 225 -1.8030 2.00000 226 -1.7895 2.00000 227 -1.7662 2.00000 228 -1.6882 2.00000 229 -1.6609 2.00000 230 -1.6176 2.00000 231 -1.5948 2.00000 232 -1.5896 2.00000 233 -1.5554 2.00000 234 -1.5504 2.00000 235 -1.5461 2.00000 236 -1.5307 2.00000 237 -1.4971 2.00000 238 -1.4689 2.00000 239 -1.3676 2.00000 240 -1.3419 2.00000 241 -1.3315 2.00000 242 -1.3093 2.00000 243 -1.2499 2.00000 244 -1.2243 2.00000 245 -1.1465 2.00000 246 -1.1208 2.00000 247 -1.0800 2.00000 248 -1.0679 2.00000 249 -1.0524 2.00000 250 -1.0391 2.00000 251 -1.0325 2.00000 252 -1.0322 2.00000 253 -1.0098 2.00000 254 -0.9696 2.00000 255 -0.9536 2.00000 256 -0.9479 2.00000 257 -0.9117 2.00000 258 -0.9069 2.00000 259 -0.9016 2.00000 260 -0.8898 2.00000 261 -0.8643 2.00000 262 -0.8338 2.00000 263 -0.8276 2.00000 264 -0.8151 2.00000 265 -0.8013 2.00000 266 -0.7982 2.00000 267 -0.7901 2.00000 268 -0.7882 2.00000 269 -0.7631 2.00000 270 -0.7345 2.00000 271 -0.7235 2.00000 272 -0.7088 2.00000 273 -0.6941 2.00000 274 -0.6789 2.00000 275 -0.6370 2.00000 276 -0.6023 2.00000 277 -0.5661 2.00000 278 -0.5382 2.00000 279 -0.4935 2.00000 280 -0.4889 2.00000 281 5.3031 0.00000 282 5.3994 0.00000 283 5.7645 0.00000 284 5.8678 0.00000 285 5.8765 0.00000 286 6.1406 0.00000 287 6.5017 0.00000 288 6.6132 0.00000 289 6.6577 0.00000 290 6.8520 0.00000 291 7.0872 0.00000 292 7.1423 0.00000 293 7.2193 0.00000 294 7.2803 0.00000 295 7.3224 0.00000 296 7.3267 0.00000 297 7.4279 0.00000 298 7.4582 0.00000 299 7.5095 0.00000 300 7.5376 0.00000 301 7.6514 0.00000 302 7.7287 0.00000 303 7.7631 0.00000 304 7.7724 0.00000 305 7.7754 0.00000 306 7.8923 0.00000 307 7.9151 0.00000 308 7.9233 0.00000 309 7.9455 0.00000 310 7.9787 0.00000 311 7.9908 0.00000 312 8.0684 0.00000 313 8.0825 0.00000 314 8.0877 0.00000 315 8.1181 0.00000 316 8.1639 0.00000 317 8.1809 0.00000 318 8.1869 0.00000 319 8.2461 0.00000 320 8.2553 0.00000 321 8.2590 0.00000 322 8.3158 0.00000 323 8.3303 0.00000 324 8.3389 0.00000 325 8.4266 0.00000 326 8.5533 0.00000 327 8.5815 0.00000 328 8.6191 0.00000 329 8.6266 0.00000 330 8.6469 0.00000 331 8.7009 0.00000 332 8.7169 0.00000 333 8.7487 0.00000 334 8.7617 0.00000 335 8.7642 0.00000 336 8.8005 0.00000 337 8.8201 0.00000 338 8.8404 0.00000 339 8.8452 0.00000 340 9.0195 0.00000 341 9.0278 0.00000 342 9.0284 0.00000 343 9.0611 0.00000 344 9.0852 0.00000 345 9.1551 0.00000 346 9.1829 0.00000 347 9.2068 0.00000 348 9.2149 0.00000 349 9.2163 0.00000 350 9.2390 0.00000 351 9.3172 0.00000 352 9.3280 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.728 0.167 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.167 -2.171 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.708 0.000 -0.000 -16.463 0.000 -0.000 -0.000 -0.001 0.000 -16.711 0.002 0.000 -16.466 0.002 -0.002 -0.003 -0.000 0.002 -16.709 -0.000 0.002 -16.464 0.000 0.000 -16.463 0.000 -0.000 -16.214 0.000 -0.000 -0.000 -0.001 0.000 -16.466 0.002 0.000 -16.217 0.002 -0.002 -0.003 -0.000 0.002 -16.464 -0.000 0.002 -16.215 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.002 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.000 -0.000 0.000 0.000 -0.003 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.008 -0.050 0.000 0.008 0.051 0.000 0.000 0.001 -0.001 0.000 -0.006 0.230 0.000 0.054 0.095 0.000 -0.048 -0.065 0.000 0.000 0.001 0.001 0.000 0.000 0.000 3.392 0.000 0.000 -1.369 0.000 0.000 0.047 0.009 0.000 0.000 0.000 -0.008 0.054 0.000 3.320 0.066 0.000 -1.329 -0.046 0.000 0.000 0.029 -0.012 -0.012 -0.050 0.095 0.000 0.066 3.378 0.000 -0.046 -1.366 0.000 0.000 -0.035 -0.021 0.009 0.000 0.000 -1.369 0.000 0.000 1.357 0.000 0.000 -0.036 -0.009 0.000 0.000 0.000 0.008 -0.048 0.000 -1.329 -0.046 0.000 1.348 0.027 0.000 0.000 -0.024 0.015 0.011 0.051 -0.065 0.000 -0.046 -1.366 0.000 0.027 1.365 0.000 0.000 0.028 0.019 -0.004 0.000 0.000 0.047 0.000 0.000 -0.036 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.029 -0.035 0.000 -0.024 0.028 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.012 -0.021 0.000 0.015 0.019 0.000 0.000 0.002 0.004 -0.000 0.000 0.000 0.000 -0.012 0.009 0.000 0.011 -0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2979841 Edisp (eV): -12.32631 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1154.13098 1154.13098 1154.13098 Ewald -5180.70191 -7878.42215 -7982.11466 -0.00000 0.00000 320.81946 Hartree 5812.15671 4038.39217 4167.37887 -0.00002 -0.00000 262.32335 E(xc) -2508.07332 -2513.65479 -2513.83738 0.00014 0.00001 0.62285 Local -8834.57908 -4588.67873 -4617.79948 0.00175 0.00002 -590.39318 n-local -686.77726 -693.21258 -698.04610 -0.01242 -0.00068 -0.25947 augment 152.86287 166.49539 165.59606 0.00019 -0.00006 1.26505 Kinetic 10105.57984 10325.72517 10339.38538 0.06126 0.00568 5.33424 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.93128 -13.07587 -14.03070 -0.00000 0.00000 0.12570 ------------------------------------------------------------------------------------- Total 1.66754 -2.30043 0.66296 0.00000 0.00000 -0.16201 in kB 1.78573 -2.46348 0.70995 0.00000 0.00000 -0.17349 external pressure = 0.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1496.13 direct lattice vectors reciprocal lattice vectors 19.388879517 0.000000000 0.024190172 0.051570560 -0.060593881 0.004324811 9.694439759 8.251658298 0.012095086 0.000000000 0.121187762 0.000000000 -0.784144197 0.000000000 9.350410234 -0.000133417 0.000000000 0.106935991 length of vectors 19.388894608 12.730756976 9.383232581 0.079685915 0.121187762 0.106936074 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.145E+03 0.335E-05 0.525E+02 0.144E+03 0.443E-11 -.527E+02 0.123E+01 0.000E+00 0.246E+00 0.317E-02 -.220E-06 -.117E-02 0.145E+03 -.335E-05 -.525E+02 -.144E+03 -.432E-11 0.527E+02 -.123E+01 0.000E+00 -.246E+00 -.317E-02 0.220E-06 0.117E-02 -.143E+03 -.522E-05 0.653E+02 0.142E+03 -.112E-10 -.653E+02 0.105E+01 0.000E+00 -.124E-01 -.460E-02 0.250E-06 -.236E-02 0.143E+03 0.522E-05 -.653E+02 -.142E+03 0.110E-10 0.653E+02 -.105E+01 0.000E+00 0.124E-01 0.460E-02 -.250E-06 0.236E-02 -.337E+02 -.804E+02 -.656E+02 0.331E+02 0.797E+02 0.659E+02 0.547E+00 0.639E+00 -.217E+00 0.148E-02 -.485E-02 0.248E-02 0.337E+02 -.804E+02 0.656E+02 -.331E+02 0.797E+02 -.659E+02 -.547E+00 0.639E+00 0.217E+00 -.148E-02 -.485E-02 -.248E-02 0.337E+02 0.804E+02 0.656E+02 -.331E+02 -.797E+02 -.659E+02 -.547E+00 -.639E+00 0.217E+00 -.148E-02 0.485E-02 -.248E-02 -.337E+02 0.804E+02 -.656E+02 0.331E+02 -.797E+02 0.659E+02 0.547E+00 -.639E+00 -.217E+00 0.148E-02 0.485E-02 0.248E-02 -.429E-13 -.383E-13 -.292E-11 0.129E-13 0.261E-13 -.102E-13 -.569E-24 0.000E+00 0.000E+00 -.245E-12 -.611E-12 0.997E-13 0.665E-13 0.600E-14 -.152E-14 -.221E-12 0.135E-13 -.312E-13 -.220E-24 0.000E+00 0.207E-24 0.499E-13 -.218E-12 -.623E-12 -.623E-13 -.145E-13 -.128E-13 0.988E-13 0.793E-13 0.115E-13 0.427E-24 0.000E+00 -.207E-24 -.484E-12 -.417E-12 0.675E-12 -.760E-12 -.270E-12 0.216E-11 0.170E-13 -.457E-13 -.631E-14 -.439E-24 0.000E+00 0.000E+00 0.686E-13 0.427E-12 -.135E-12 0.141E+01 0.234E+01 -.594E+00 -.156E+01 -.200E+01 0.368E+00 0.177E+00 -.267E+00 0.266E+00 -.232E-03 -.161E-02 0.197E-03 -.141E+01 0.234E+01 0.594E+00 0.156E+01 -.200E+01 -.368E+00 -.177E+00 -.267E+00 -.266E+00 0.232E-03 -.161E-02 -.197E-03 -.141E+01 -.234E+01 0.594E+00 0.156E+01 0.200E+01 -.368E+00 -.177E+00 0.267E+00 -.266E+00 0.232E-03 0.161E-02 -.197E-03 0.141E+01 -.234E+01 -.594E+00 -.156E+01 0.200E+01 0.368E+00 0.177E+00 0.267E+00 0.266E+00 -.232E-03 0.161E-02 0.197E-03 -.491E+02 0.492E-01 -.239E+01 0.481E+02 -.157E+01 0.182E+01 0.102E+01 0.153E+01 0.574E+00 -.417E-03 -.195E-02 0.903E-04 0.491E+02 0.492E-01 0.239E+01 -.481E+02 -.157E+01 -.182E+01 -.102E+01 0.153E+01 -.574E+00 0.417E-03 -.195E-02 -.904E-04 0.491E+02 -.492E-01 0.239E+01 -.481E+02 0.157E+01 -.182E+01 -.102E+01 -.153E+01 -.574E+00 0.417E-03 0.195E-02 -.903E-04 -.491E+02 -.492E-01 -.239E+01 0.481E+02 0.157E+01 0.182E+01 0.102E+01 -.153E+01 0.574E+00 -.417E-03 0.195E-02 0.904E-04 0.529E+02 0.394E+01 0.477E+01 -.552E+02 -.289E+01 -.380E+01 0.233E+01 -.928E+00 -.106E+01 0.189E-03 -.221E-02 0.138E-02 -.529E+02 0.394E+01 -.477E+01 0.552E+02 -.289E+01 0.380E+01 -.233E+01 -.928E+00 0.106E+01 -.188E-03 -.221E-02 -.138E-02 -.529E+02 -.394E+01 -.477E+01 0.552E+02 0.289E+01 0.380E+01 -.233E+01 0.928E+00 0.106E+01 -.189E-03 0.221E-02 -.138E-02 0.529E+02 -.394E+01 0.477E+01 -.552E+02 0.289E+01 -.380E+01 0.233E+01 0.928E+00 -.106E+01 0.188E-03 0.221E-02 0.138E-02 0.545E+01 -.398E-05 -.548E+02 -.573E+01 -.709E-11 0.550E+02 0.288E+00 0.000E+00 -.283E+00 -.282E-02 0.690E-07 -.133E-02 -.545E+01 0.398E-05 0.548E+02 0.573E+01 0.701E-11 -.550E+02 -.288E+00 0.000E+00 0.283E+00 0.282E-02 -.690E-07 0.133E-02 0.303E+01 0.228E-05 0.727E+02 -.314E+01 -.818E-11 -.732E+02 0.151E+00 0.000E+00 0.584E+00 -.202E-02 0.191E-06 0.197E-02 -.303E+01 -.228E-05 -.727E+02 0.314E+01 0.795E-11 0.732E+02 -.151E+00 0.000E+00 -.584E+00 0.202E-02 -.191E-06 -.197E-02 0.127E+02 -.746E+02 0.331E+02 -.128E+02 0.748E+02 -.335E+02 0.148E+00 -.221E+00 0.417E+00 0.437E-02 -.246E-02 0.714E-03 -.127E+02 -.746E+02 -.331E+02 0.128E+02 0.748E+02 0.335E+02 -.148E+00 -.221E+00 -.417E+00 -.437E-02 -.246E-02 -.714E-03 -.127E+02 0.746E+02 -.331E+02 0.128E+02 -.748E+02 0.335E+02 -.148E+00 0.221E+00 -.417E+00 -.437E-02 0.246E-02 -.714E-03 0.127E+02 0.746E+02 0.331E+02 -.128E+02 -.748E+02 -.335E+02 0.148E+00 0.221E+00 0.417E+00 0.437E-02 0.246E-02 0.714E-03 0.173E+02 -.193E+03 0.114E+03 -.281E+02 0.227E+03 -.136E+03 0.109E+02 -.343E+02 0.215E+02 0.224E-02 -.575E-02 -.133E-03 -.173E+02 -.193E+03 -.114E+03 0.281E+02 0.227E+03 0.136E+03 -.109E+02 -.343E+02 -.215E+02 -.224E-02 -.575E-02 0.133E-03 -.173E+02 0.193E+03 -.114E+03 0.281E+02 -.227E+03 0.136E+03 -.109E+02 0.343E+02 -.215E+02 -.224E-02 0.575E-02 0.133E-03 0.173E+02 0.193E+03 0.114E+03 -.281E+02 -.227E+03 -.136E+03 0.109E+02 0.343E+02 0.215E+02 0.224E-02 0.575E-02 -.133E-03 0.122E+02 0.200E+03 0.120E+03 -.215E+02 -.235E+03 -.145E+03 0.934E+01 0.345E+02 0.251E+02 -.744E-03 -.369E-02 0.858E-03 -.122E+02 0.200E+03 -.120E+03 0.215E+02 -.235E+03 0.145E+03 -.934E+01 0.345E+02 -.251E+02 0.744E-03 -.369E-02 -.858E-03 -.122E+02 -.200E+03 -.120E+03 0.215E+02 0.235E+03 0.145E+03 -.934E+01 -.345E+02 -.251E+02 0.744E-03 0.369E-02 -.858E-03 0.122E+02 -.200E+03 0.120E+03 -.215E+02 0.235E+03 -.145E+03 0.934E+01 -.345E+02 0.251E+02 -.744E-03 0.369E-02 0.858E-03 0.301E+02 0.260E+02 -.219E+03 -.426E+02 -.299E+02 0.259E+03 0.125E+02 0.383E+01 -.395E+02 0.173E-02 -.262E-02 -.211E-02 -.301E+02 0.260E+02 0.219E+03 0.426E+02 -.299E+02 -.259E+03 -.125E+02 0.383E+01 0.395E+02 -.173E-02 -.262E-02 0.211E-02 -.301E+02 -.260E+02 0.219E+03 0.426E+02 0.299E+02 -.259E+03 -.125E+02 -.383E+01 0.395E+02 -.173E-02 0.262E-02 0.211E-02 0.301E+02 -.260E+02 -.219E+03 -.426E+02 0.299E+02 0.259E+03 0.125E+02 -.383E+01 -.395E+02 0.173E-02 0.262E-02 -.211E-02 -.813E+01 -.204E+03 0.895E+02 0.593E+00 0.240E+03 -.106E+03 0.756E+01 -.358E+02 0.163E+02 0.108E-02 -.501E-03 -.868E-03 0.813E+01 -.204E+03 -.895E+02 -.593E+00 0.240E+03 0.106E+03 -.756E+01 -.358E+02 -.163E+02 -.108E-02 -.501E-03 0.868E-03 0.813E+01 0.204E+03 -.895E+02 -.593E+00 -.240E+03 0.106E+03 -.756E+01 0.358E+02 -.163E+02 -.108E-02 0.501E-03 0.868E-03 -.813E+01 0.204E+03 0.895E+02 0.593E+00 -.240E+03 -.106E+03 0.756E+01 0.358E+02 0.163E+02 0.108E-02 0.501E-03 -.868E-03 0.105E+02 0.198E+03 0.100E+03 -.199E+02 -.232E+03 -.117E+03 0.950E+01 0.340E+02 0.166E+02 -.356E-03 -.571E-03 -.115E-02 -.105E+02 0.198E+03 -.100E+03 0.199E+02 -.232E+03 0.117E+03 -.950E+01 0.340E+02 -.166E+02 0.357E-03 -.571E-03 0.115E-02 -.105E+02 -.198E+03 -.100E+03 0.199E+02 0.232E+03 0.117E+03 -.950E+01 -.340E+02 -.166E+02 0.356E-03 0.571E-03 0.115E-02 0.105E+02 -.198E+03 0.100E+03 -.199E+02 0.232E+03 -.117E+03 0.950E+01 -.340E+02 0.166E+02 -.357E-03 0.571E-03 -.115E-02 0.215E+02 -.196E+02 -.207E+03 -.335E+02 0.236E+02 0.243E+03 0.120E+02 -.406E+01 -.368E+02 0.287E-03 -.285E-02 -.988E-03 -.215E+02 -.196E+02 0.207E+03 0.335E+02 0.236E+02 -.243E+03 -.120E+02 -.406E+01 0.368E+02 -.287E-03 -.285E-02 0.988E-03 -.215E+02 0.196E+02 0.207E+03 0.335E+02 -.236E+02 -.243E+03 -.120E+02 0.406E+01 0.368E+02 -.287E-03 0.285E-02 0.988E-03 0.215E+02 0.196E+02 -.207E+03 -.335E+02 -.236E+02 0.243E+03 0.120E+02 0.406E+01 -.368E+02 0.287E-03 0.285E-02 -.988E-03 -.244E+03 -.447E+02 -.114E+02 0.284E+03 0.507E+02 0.154E+02 -.403E+02 -.604E+01 -.403E+01 -.216E-02 -.122E-02 -.363E-04 0.244E+03 -.447E+02 0.114E+02 -.284E+03 0.507E+02 -.154E+02 0.403E+02 -.604E+01 0.403E+01 0.216E-02 -.122E-02 0.363E-04 0.244E+03 0.447E+02 0.114E+02 -.284E+03 -.507E+02 -.154E+02 0.403E+02 0.604E+01 0.403E+01 0.216E-02 0.122E-02 0.363E-04 -.244E+03 0.447E+02 -.114E+02 0.284E+03 -.507E+02 0.154E+02 -.403E+02 0.604E+01 -.403E+01 -.216E-02 0.122E-02 -.363E-04 -.274E+03 0.177E+02 0.455E+01 0.321E+03 -.187E+02 -.374E+01 -.469E+02 0.105E+01 -.827E+00 -.478E-02 -.798E-04 -.125E-02 0.274E+03 0.177E+02 -.455E+01 -.321E+03 -.187E+02 0.374E+01 0.469E+02 0.105E+01 0.827E+00 0.478E-02 -.799E-04 0.125E-02 0.274E+03 -.177E+02 -.455E+01 -.321E+03 0.187E+02 0.374E+01 0.469E+02 -.105E+01 0.827E+00 0.478E-02 0.798E-04 0.125E-02 -.274E+03 -.177E+02 0.455E+01 0.321E+03 0.187E+02 -.374E+01 -.469E+02 -.105E+01 -.827E+00 -.478E-02 0.799E-04 -.125E-02 -.621E+01 0.945E-06 -.994E+02 -.961E+01 -.971E-12 0.655E+02 0.157E+02 0.000E+00 0.340E+02 -.166E-02 -.525E-07 0.146E-02 0.621E+01 -.945E-06 0.994E+02 0.961E+01 0.477E-11 -.655E+02 -.157E+02 0.000E+00 -.340E+02 0.166E-02 0.525E-07 -.146E-02 0.997E+01 -.749E-05 -.926E+02 -.126E+02 -.265E-12 0.584E+02 0.265E+01 -.271E-19 0.341E+02 -.185E-02 0.739E-07 -.828E-02 -.997E+01 0.749E-05 0.926E+02 0.126E+02 0.501E-12 -.584E+02 -.265E+01 0.271E-19 -.341E+02 0.185E-02 -.739E-07 0.828E-02 0.305E+02 0.535E+02 -.207E+01 -.357E+02 -.194E+02 -.521E+01 0.522E+01 -.341E+02 0.738E+01 -.446E-02 -.434E-03 0.130E-02 -.305E+02 0.535E+02 0.207E+01 0.357E+02 -.194E+02 0.521E+01 -.522E+01 -.341E+02 -.738E+01 0.446E-02 -.434E-03 -.130E-02 -.305E+02 -.535E+02 0.207E+01 0.357E+02 0.194E+02 0.521E+01 -.522E+01 0.341E+02 -.738E+01 0.446E-02 0.434E-03 -.130E-02 0.305E+02 -.535E+02 -.207E+01 -.357E+02 0.194E+02 -.521E+01 0.522E+01 0.341E+02 0.738E+01 -.446E-02 0.434E-03 0.130E-02 -.482E+01 -.862E+02 0.135E+03 -.171E+02 0.681E+02 -.164E+03 0.220E+02 0.182E+02 0.289E+02 0.730E-03 -.342E-02 0.538E-02 0.482E+01 -.862E+02 -.135E+03 0.171E+02 0.681E+02 0.164E+03 -.220E+02 0.182E+02 -.289E+02 -.730E-03 -.342E-02 -.538E-02 0.482E+01 0.862E+02 -.135E+03 0.171E+02 -.681E+02 0.164E+03 -.220E+02 -.182E+02 -.289E+02 -.730E-03 0.342E-02 -.538E-02 -.482E+01 0.862E+02 0.135E+03 -.171E+02 -.681E+02 -.164E+03 0.220E+02 -.182E+02 0.289E+02 0.730E-03 0.342E-02 0.538E-02 -.261E+02 0.647E+02 0.128E+03 0.150E+02 -.345E+02 -.152E+03 0.110E+02 -.303E+02 0.242E+02 -.197E-02 -.100E-02 0.376E-02 0.261E+02 0.647E+02 -.128E+03 -.150E+02 -.345E+02 0.152E+03 -.110E+02 -.303E+02 -.242E+02 0.197E-02 -.100E-02 -.376E-02 0.261E+02 -.647E+02 -.128E+03 -.150E+02 0.345E+02 0.152E+03 -.110E+02 0.303E+02 -.242E+02 0.197E-02 0.100E-02 -.376E-02 -.261E+02 -.647E+02 0.128E+03 0.150E+02 0.345E+02 -.152E+03 0.110E+02 0.303E+02 0.242E+02 -.197E-02 0.100E-02 0.376E-02 -.191E+02 0.362E+02 -.363E+02 0.385E+02 -.137E+02 0.503E+02 -.193E+02 -.226E+02 -.140E+02 -.214E-02 0.449E-03 -.159E-02 0.191E+02 0.362E+02 0.363E+02 -.385E+02 -.137E+02 -.503E+02 0.193E+02 -.226E+02 0.140E+02 0.214E-02 0.448E-03 0.159E-02 0.191E+02 -.362E+02 0.363E+02 -.385E+02 0.137E+02 -.503E+02 0.193E+02 0.226E+02 0.140E+02 0.214E-02 -.449E-03 0.159E-02 -.191E+02 -.362E+02 -.363E+02 0.385E+02 0.137E+02 0.503E+02 -.193E+02 0.226E+02 -.140E+02 -.214E-02 -.448E-03 -.159E-02 0.178E+02 -.879E-05 -.516E+02 -.470E+02 0.188E-11 0.313E+02 0.291E+02 -.271E-19 0.203E+02 0.711E-02 -.123E-06 0.123E-02 -.178E+02 0.879E-05 0.516E+02 0.470E+02 -.177E-11 -.313E+02 -.291E+02 0.271E-19 -.203E+02 -.711E-02 0.123E-06 -.123E-02 -.739E+02 0.275E-05 -.319E+02 0.817E+02 -.246E-12 0.329E+02 -.776E+01 0.000E+00 -.103E+01 -.617E-03 -.284E-08 -.240E-03 0.739E+02 -.275E-05 0.319E+02 -.817E+02 0.365E-12 -.329E+02 0.776E+01 0.000E+00 0.103E+01 0.617E-03 0.284E-08 0.240E-03 0.278E+02 0.129E-05 -.911E+02 -.312E+02 0.309E-12 0.986E+02 0.349E+01 0.000E+00 -.751E+01 -.241E-03 -.152E-07 -.357E-03 -.278E+02 -.129E-05 0.911E+02 0.312E+02 0.582E-12 -.986E+02 -.349E+01 0.000E+00 0.751E+01 0.241E-03 0.152E-07 0.357E-03 -.497E+02 -.451E-05 -.379E+02 0.562E+02 0.277E-12 0.406E+02 -.643E+01 0.000E+00 -.258E+01 0.214E-03 0.153E-08 -.803E-03 0.497E+02 0.451E-05 0.379E+02 -.562E+02 -.245E-12 -.406E+02 0.643E+01 0.000E+00 0.258E+01 -.214E-03 -.153E-08 0.803E-03 0.545E+02 -.198E-05 -.833E+02 -.599E+02 -.365E-12 0.897E+02 0.543E+01 0.000E+00 -.640E+01 -.332E-03 0.140E-07 -.945E-03 -.545E+02 0.198E-05 0.833E+02 0.599E+02 0.402E-12 -.897E+02 -.543E+01 0.000E+00 0.640E+01 0.332E-03 -.140E-07 0.945E-03 -.384E+02 0.295E+02 -.450E+02 0.429E+02 -.316E+02 0.496E+02 -.469E+01 0.215E+01 -.472E+01 -.497E-03 0.103E-03 0.245E-03 0.384E+02 0.295E+02 0.450E+02 -.429E+02 -.316E+02 -.496E+02 0.469E+01 0.215E+01 0.472E+01 0.497E-03 0.103E-03 -.245E-03 0.384E+02 -.295E+02 0.450E+02 -.429E+02 0.316E+02 -.496E+02 0.469E+01 -.215E+01 0.472E+01 0.497E-03 -.103E-03 -.245E-03 -.384E+02 -.295E+02 -.450E+02 0.429E+02 0.316E+02 0.496E+02 -.469E+01 -.215E+01 -.472E+01 -.497E-03 -.103E-03 0.245E-03 0.431E+02 0.677E+02 0.219E+02 -.474E+02 -.739E+02 -.240E+02 0.439E+01 0.622E+01 0.216E+01 -.365E-03 0.146E-03 0.376E-03 -.431E+02 0.677E+02 -.219E+02 0.474E+02 -.739E+02 0.240E+02 -.439E+01 0.622E+01 -.216E+01 0.365E-03 0.146E-03 -.376E-03 -.431E+02 -.677E+02 -.219E+02 0.474E+02 0.739E+02 0.240E+02 -.439E+01 -.622E+01 -.216E+01 0.365E-03 -.146E-03 -.376E-03 0.431E+02 -.677E+02 0.219E+02 -.474E+02 0.739E+02 -.240E+02 0.439E+01 -.622E+01 0.216E+01 -.365E-03 -.146E-03 0.376E-03 -.707E+02 -.238E+02 0.203E+02 0.780E+02 0.246E+02 -.211E+02 -.743E+01 -.685E+00 0.746E+00 0.723E-03 -.739E-03 0.500E-03 0.707E+02 -.238E+02 -.203E+02 -.780E+02 0.246E+02 0.211E+02 0.743E+01 -.685E+00 -.746E+00 -.723E-03 -.739E-03 -.500E-03 0.707E+02 0.238E+02 -.203E+02 -.780E+02 -.246E+02 0.211E+02 0.743E+01 0.685E+00 -.746E+00 -.723E-03 0.739E-03 -.500E-03 -.707E+02 0.238E+02 0.203E+02 0.780E+02 -.246E+02 -.211E+02 -.743E+01 0.685E+00 0.746E+00 0.723E-03 0.739E-03 0.500E-03 0.142E+02 -.495E+02 -.249E+02 -.167E+02 0.542E+02 0.307E+02 0.260E+01 -.480E+01 -.592E+01 0.220E-03 -.770E-03 0.796E-03 -.142E+02 -.495E+02 0.249E+02 0.167E+02 0.542E+02 -.307E+02 -.260E+01 -.480E+01 0.592E+01 -.220E-03 -.770E-03 -.796E-03 -.142E+02 0.495E+02 0.249E+02 0.167E+02 -.542E+02 -.307E+02 -.260E+01 0.480E+01 0.592E+01 -.220E-03 0.770E-03 -.796E-03 0.142E+02 0.495E+02 -.249E+02 -.167E+02 -.542E+02 0.307E+02 0.260E+01 0.480E+01 -.592E+01 0.220E-03 0.770E-03 0.796E-03 -.689E+02 0.460E+02 0.223E+02 0.759E+02 -.500E+02 -.232E+02 -.701E+01 0.394E+01 0.808E+00 -.122E-03 0.831E-04 0.384E-03 0.689E+02 0.460E+02 -.223E+02 -.759E+02 -.500E+02 0.232E+02 0.701E+01 0.394E+01 -.808E+00 0.122E-03 0.831E-04 -.384E-03 0.689E+02 -.460E+02 -.223E+02 -.759E+02 0.500E+02 0.232E+02 0.701E+01 -.394E+01 -.808E+00 0.122E-03 -.831E-04 -.384E-03 -.689E+02 -.460E+02 0.223E+02 0.759E+02 0.500E+02 -.232E+02 -.701E+01 -.394E+01 0.808E+00 -.122E-03 -.831E-04 0.384E-03 0.342E+02 0.465E+02 -.175E+02 -.388E+02 -.508E+02 0.224E+02 0.468E+01 0.428E+01 -.496E+01 0.347E-03 0.230E-03 0.139E-03 -.342E+02 0.465E+02 0.175E+02 0.388E+02 -.508E+02 -.224E+02 -.468E+01 0.428E+01 0.496E+01 -.347E-03 0.230E-03 -.139E-03 -.342E+02 -.465E+02 0.175E+02 0.388E+02 0.508E+02 -.224E+02 -.468E+01 -.428E+01 0.496E+01 -.347E-03 -.230E-03 -.139E-03 0.342E+02 -.465E+02 -.175E+02 -.388E+02 0.508E+02 0.224E+02 0.468E+01 -.428E+01 -.496E+01 0.347E-03 -.230E-03 0.139E-03 -.573E+01 0.819E+02 -.234E+01 0.669E+01 -.897E+02 0.165E+01 -.100E+01 0.773E+01 0.689E+00 -.274E-03 0.221E-03 -.172E-03 0.573E+01 0.819E+02 0.234E+01 -.669E+01 -.897E+02 -.165E+01 0.100E+01 0.773E+01 -.689E+00 0.274E-03 0.221E-03 0.172E-03 0.573E+01 -.819E+02 0.234E+01 -.669E+01 0.897E+02 -.165E+01 0.100E+01 -.773E+01 -.689E+00 0.274E-03 -.221E-03 0.172E-03 -.573E+01 -.819E+02 -.234E+01 0.669E+01 0.897E+02 0.165E+01 -.100E+01 -.773E+01 0.689E+00 -.274E-03 -.221E-03 -.172E-03 0.424E+02 -.109E+02 0.192E+02 -.491E+02 0.125E+02 -.231E+02 0.659E+01 -.173E+01 0.384E+01 -.194E-03 -.723E-04 -.279E-03 -.424E+02 -.109E+02 -.192E+02 0.491E+02 0.125E+02 0.231E+02 -.659E+01 -.173E+01 -.384E+01 0.194E-03 -.724E-04 0.279E-03 -.424E+02 0.109E+02 -.192E+02 0.491E+02 -.125E+02 0.231E+02 -.659E+01 0.173E+01 -.384E+01 0.194E-03 0.723E-04 0.279E-03 0.424E+02 0.109E+02 0.192E+02 -.491E+02 -.125E+02 -.231E+02 0.659E+01 0.173E+01 0.384E+01 -.194E-03 0.724E-04 -.279E-03 -.598E+02 -.436E-05 0.205E+02 0.668E+02 0.118E-11 -.234E+02 -.693E+01 0.169E-20 0.292E+01 0.858E-03 -.409E-08 0.183E-03 0.598E+02 0.436E-05 -.205E+02 -.668E+02 -.117E-11 0.234E+02 0.693E+01 -.169E-20 -.292E+01 -.858E-03 0.409E-08 -.183E-03 0.525E+01 -.123E-05 -.786E+02 -.510E+01 -.686E-13 0.867E+02 -.176E+00 0.000E+00 -.808E+01 0.110E-02 -.204E-07 0.556E-03 -.525E+01 0.123E-05 0.786E+02 0.510E+01 0.844E-13 -.867E+02 0.176E+00 0.000E+00 0.808E+01 -.110E-02 0.204E-07 -.556E-03 ----------------------------------------------------------------------------------------------- -.153E-09 -.166E-09 0.176E-09 -.968E-13 -.129E-12 0.483E-12 0.115E-13 -.977E-14 -.160E-13 -.268E-11 -.749E-11 -.112E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.16601 0.00000 3.97376 0.029350 -0.000000 -0.011861 5.43872 0.00000 5.40084 -0.029350 -0.000000 0.011861 3.03872 0.00000 8.74473 -0.009990 -0.000000 -0.019959 15.56602 0.00000 0.62987 0.009990 -0.000000 0.019959 22.47863 5.07350 7.94392 0.010085 0.011923 -0.014649 15.51498 5.07350 1.45487 -0.010085 0.011923 0.014649 5.82054 3.17816 1.44278 -0.010085 -0.011923 0.014649 12.78419 3.17816 7.93182 0.010085 -0.011923 -0.014649 9.30237 0.00000 4.68730 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.45515 4.12583 4.68125 0.000000 -0.000000 0.000000 14.14959 4.12583 4.69335 0.000000 -0.000000 0.000000 19.17335 4.11453 2.33295 0.022492 0.078412 0.032539 18.82027 4.11453 7.06584 -0.022492 0.078412 -0.032539 9.12583 4.13713 7.05374 -0.022492 -0.078412 -0.032539 9.47891 4.13713 2.32086 0.022492 -0.078412 0.032539 20.88047 5.51333 4.85497 -0.007347 0.009095 -0.015533 17.11315 5.51333 4.54382 0.007347 0.009095 0.015533 7.41871 2.73833 4.53172 0.007347 -0.009095 0.015533 11.18603 2.73833 4.84288 -0.007347 -0.009095 -0.015533 16.67276 2.72091 9.22377 0.086893 0.108721 -0.084296 21.32086 2.72091 0.17502 -0.086893 0.108721 0.084296 11.62642 5.53075 0.16293 -0.086893 -0.108721 0.084296 6.97832 5.53075 9.21167 0.086893 -0.108721 -0.084296 3.83791 0.00000 2.59902 -0.011308 -0.000000 -0.034984 14.76683 0.00000 6.77558 0.011308 -0.000000 0.034984 2.09218 0.00000 5.73971 0.027856 -0.000000 -0.001537 16.51255 0.00000 3.63489 -0.027856 -0.000000 0.001537 22.72846 6.46823 1.32548 -0.020326 -0.034396 0.035586 15.26515 6.46823 8.07331 0.020326 -0.034396 -0.035586 5.57071 1.78343 8.06122 0.020326 0.034396 -0.035586 13.03402 1.78343 1.31338 -0.020326 0.034396 0.035586 20.06768 3.80188 8.63003 0.030510 -0.033133 -0.019638 17.92594 3.80188 0.76876 -0.030510 -0.033133 0.019638 8.23150 4.44978 0.75667 -0.030510 0.033133 0.019638 10.37324 4.44978 8.61793 0.030510 0.033133 -0.019638 20.46218 4.46979 3.90997 0.000568 -0.028182 0.034900 17.53144 4.46979 5.48882 -0.000568 -0.028182 -0.034900 7.83700 3.78187 5.47673 -0.000568 0.028182 -0.034900 10.76774 3.78187 3.89787 0.000568 0.028182 0.034900 20.32366 5.25700 6.20656 -0.047160 -0.027700 -0.023275 17.66995 5.25700 3.19223 0.047160 -0.027700 0.023275 7.97551 2.99466 3.18013 0.047160 0.027700 0.023275 10.62922 2.99466 6.19447 -0.047160 0.027700 -0.023275 20.45662 6.86144 4.37589 -0.039472 0.014468 0.057008 17.53699 6.86144 5.02290 0.039472 0.014468 -0.057008 7.84255 1.39022 5.01080 0.039472 -0.014468 -0.057008 10.76218 1.39022 4.36380 -0.039472 -0.014468 0.057008 20.03001 1.39805 9.04282 -0.029674 0.027335 0.022948 17.96360 1.39805 0.35597 0.029674 0.027335 -0.022948 8.26916 6.85361 0.34388 0.029674 -0.027335 -0.022948 10.33557 6.85361 9.03072 -0.029674 -0.027335 0.022948 20.78278 2.98489 1.55640 0.043221 -0.008654 -0.131200 17.21083 2.98489 7.84239 -0.043221 -0.008654 0.131200 7.51639 5.26677 7.83029 -0.043221 0.008654 0.131200 11.08834 5.26677 1.54431 0.043221 0.008654 -0.131200 22.36887 5.54765 4.96599 0.041289 0.002469 -0.017108 15.62475 5.54765 4.43280 -0.041289 0.002469 0.017108 5.93031 2.70401 4.42071 -0.041289 -0.002469 0.017108 12.67443 2.70401 4.95389 0.041289 -0.002469 -0.017108 3.40316 2.68844 0.17586 -0.038908 0.014795 0.000670 15.20158 2.68844 9.19874 0.038908 0.014795 -0.000670 24.89601 5.56321 9.21084 0.038908 -0.014795 -0.000670 13.09760 5.56321 0.18796 -0.038908 -0.014795 0.000670 0.64935 0.00000 2.14156 -0.074920 -0.000000 0.064776 17.95538 0.00000 7.23304 0.074920 -0.000000 -0.064776 9.59432 0.00000 6.77867 0.004969 -0.000000 -0.125275 9.01042 0.00000 2.59593 -0.004969 -0.000000 0.125275 3.58632 2.86190 6.11827 0.041109 -0.004052 0.065868 15.01841 2.86190 3.25633 -0.041109 -0.004052 -0.065868 24.71285 5.38976 3.26843 -0.041109 0.004052 -0.065868 13.28076 5.38976 6.13037 0.041109 0.004052 0.065868 19.73592 5.90328 1.49933 0.107157 -0.023988 0.117013 18.25769 5.90328 7.89946 -0.107157 -0.023988 -0.117013 8.56325 2.34837 7.88737 -0.107157 0.023988 -0.117013 10.04148 2.34837 1.48723 0.107157 0.023988 0.117013 19.25446 2.30158 6.20685 -0.061120 -0.088304 0.119350 18.73916 2.30158 3.19194 0.061120 -0.088304 -0.119350 9.04472 5.95008 3.17985 0.061120 0.088304 -0.119350 9.56002 5.95008 6.19476 -0.061120 0.088304 0.119350 3.52400 3.08104 3.20107 0.064830 -0.037781 -0.008655 15.08073 3.08104 6.17353 -0.064830 -0.037781 0.008655 24.77517 5.17062 6.18563 -0.064830 0.037781 0.008655 13.21844 5.17062 3.21316 0.064830 0.037781 -0.008655 11.92745 0.00000 7.89199 0.033983 -0.000000 0.012879 6.67729 0.00000 1.48261 -0.033983 -0.000000 -0.012879 1.62857 0.00000 2.29160 0.094092 -0.000000 -0.020491 16.97617 0.00000 7.08300 -0.094092 -0.000000 0.020491 0.24805 0.00000 3.03409 0.088572 -0.000000 -0.012031 18.35669 0.00000 6.34051 -0.088572 -0.000000 0.012031 10.52236 0.00000 7.17990 0.084547 -0.000000 0.073607 8.08237 0.00000 2.19470 -0.084547 -0.000000 -0.073607 8.97153 0.00000 7.52707 0.053206 -0.000000 0.017854 9.63321 0.00000 1.84753 -0.053206 -0.000000 -0.017854 4.25667 2.52690 6.79409 -0.114015 0.003653 -0.080246 14.34806 2.52690 2.58051 0.114015 0.003653 0.080246 24.04250 5.72476 2.59260 0.114015 -0.003653 0.080246 13.95111 5.72476 6.80619 -0.114015 -0.003653 -0.080246 3.05367 2.07410 5.85903 0.005917 0.026354 0.010983 15.55106 2.07410 3.51558 -0.005917 0.026354 -0.010983 25.24550 6.17755 3.52767 -0.005917 -0.026354 -0.010983 12.74811 6.17755 5.87112 0.005917 -0.026354 0.010983 20.72409 6.00935 1.42693 -0.115768 0.056151 -0.008943 17.26952 6.00935 7.97186 0.115768 0.056151 0.008943 7.57508 2.24231 7.95977 0.115768 -0.056151 0.008943 11.02965 2.24231 1.41483 -0.115768 -0.056151 -0.008943 19.44683 6.49837 2.22668 0.113814 -0.061437 -0.043351 18.54678 6.49837 7.17211 -0.113814 -0.061437 0.043351 8.85234 1.75328 7.16001 -0.113814 0.061437 0.043351 9.75239 1.75328 2.21459 0.113814 0.061437 -0.043351 20.10265 1.81439 6.12930 0.011872 0.000379 -0.047728 17.89096 1.81439 3.26949 -0.011872 0.000379 0.047728 8.19652 6.43726 3.25740 -0.011872 -0.000379 0.047728 10.40821 6.43726 6.11720 0.011872 -0.000379 -0.047728 18.70387 1.75941 6.81621 0.102770 -0.027701 -0.014991 19.28975 1.75941 2.58258 -0.102770 -0.027701 0.014991 9.59531 6.49225 2.57049 -0.102770 0.027701 0.014991 9.00943 6.49225 6.80411 0.102770 0.027701 -0.014991 3.64149 2.10498 3.10741 -0.017894 0.027596 0.009973 14.96325 2.10498 6.26719 0.017894 0.027596 -0.009973 24.65769 6.14668 6.27929 0.017894 -0.027596 -0.009973 13.33593 6.14668 3.11950 -0.017894 -0.027596 0.009973 22.07746 3.28347 2.73333 -0.010799 -0.054196 0.011478 15.91616 3.28347 6.66546 0.010799 -0.054196 -0.011478 6.22172 4.96819 6.65336 0.010799 0.054196 -0.011478 12.38302 4.96819 2.72124 -0.010799 0.054196 0.011478 12.85279 0.00000 7.53088 -0.011811 -0.000000 0.016970 5.75194 0.00000 1.84372 0.011811 -0.000000 -0.016970 11.97623 0.00000 8.87389 -0.023511 -0.000000 -0.057799 6.62851 0.00000 0.50071 0.023511 -0.000000 0.057799 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0432676972 eV energy without entropy= -688.0432676972 energy(sigma->0) = -688.04326770 d Force = 0.1918504E-01[ 0.705E-02, 0.313E-01] d Energy = 0.1959923E-01-0.414E-03 d Force =-0.1539279E+01[-0.160E+01,-0.148E+01] d Ewald =-0.1203326E+02 0.105E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3916493E-02 (-0.4443326E-01) number of electron 559.9999960 magnetization augmentation part 35.1516325 magnetization free energy = -0.675720885054E+03 energy without entropy= -0.675720885054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4650961E-03 (-0.1018118E-02) number of electron 559.9999960 magnetization augmentation part 35.1419554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0443 1.0443 free energy = -0.675721350150E+03 energy without entropy= -0.675721350150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1141560E-03 (-0.3034198E-04) number of electron 559.9999960 magnetization augmentation part 35.1410451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4020 1.0735 1.7305 free energy = -0.675721235994E+03 energy without entropy= -0.675721235994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2258931E-04 (-0.1711758E-04) number of electron 559.9999960 magnetization augmentation part 35.1426379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3447 2.0402 0.9970 0.9970 free energy = -0.675721213405E+03 energy without entropy= -0.675721213405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) : 0.3227957E-05 (-0.2136789E-05) number of electron 559.9999960 magnetization augmentation part 35.1426379 magnetization free energy = -0.675721210177E+03 energy without entropy= -0.675721210177E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1943 2 -35.1943 3 -34.9351 4 -34.9351 5 -34.8641 6 -34.8641 7 -34.8641 8 -34.8641 9 -39.1218 10 -39.3941 11 -38.8298 12 -38.8298 13 -38.7255 14 -38.7255 15 -38.7255 16 -38.7255 17 -94.8750 18 -94.8750 19 -94.8750 20 -94.8750 21 -94.7396 22 -94.7396 23 -94.7396 24 -94.7396 25 -93.7545 26 -93.7545 27 -93.4287 28 -93.4287 29 -93.2205 30 -93.2205 31 -93.2205 32 -93.2205 33 -74.2886 34 -74.2886 35 -74.2886 36 -74.2886 37 -74.3467 38 -74.3467 39 -74.3467 40 -74.3467 41 -74.4188 42 -74.4188 43 -74.4188 44 -74.4188 45 -74.4959 46 -74.4959 47 -74.4959 48 -74.4959 49 -74.4389 50 -74.4389 51 -74.4389 52 -74.4389 53 -74.4151 54 -74.4151 55 -74.4151 56 -74.4151 57 -74.4589 58 -74.4589 59 -74.4589 60 -74.4589 61 -74.0877 62 -74.0877 63 -74.0877 64 -74.0877 65 -75.9190 66 -75.9190 67 -75.4922 68 -75.4922 69 -75.0814 70 -75.0814 71 -75.0814 72 -75.0814 73 -74.6071 74 -74.6071 75 -74.6071 76 -74.6071 77 -74.9462 78 -74.9462 79 -74.9462 80 -74.9462 81 -74.9510 82 -74.9510 83 -74.9510 84 -74.9510 85 -75.1332 86 -75.1332 87 -39.0637 88 -39.0637 89 -39.7435 90 -39.7435 91 -38.2236 92 -38.2236 93 -39.6216 94 -39.6216 95 -38.1415 96 -38.1415 97 -38.1415 98 -38.1415 99 -38.7302 100 -38.7302 101 -38.7302 102 -38.7302 103 -37.9061 104 -37.9062 105 -37.9061 106 -37.9062 107 -38.4502 108 -38.4502 109 -38.4502 110 -38.4502 111 -38.5937 112 -38.5938 113 -38.5937 114 -38.5938 115 -38.6685 116 -38.6686 117 -38.6685 118 -38.6686 119 -38.5138 120 -38.5138 121 -38.5138 122 -38.5138 123 -38.1763 124 -38.1763 125 -38.1763 126 -38.1763 127 -38.5744 128 -38.5744 129 -38.7185 130 -38.7185 E-fermi : -0.2512 XC(G=0): -8.6375 alpha+bet : -7.8721 Fermi energy: -0.2512408224 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9222 2.00000 2 -27.9222 2.00000 3 -27.6784 2.00000 4 -27.6784 2.00000 5 -27.6027 2.00000 6 -27.6027 2.00000 7 -27.5954 2.00000 8 -27.5954 2.00000 9 -23.3506 2.00000 10 -23.3402 2.00000 11 -23.2826 2.00000 12 -23.2794 2.00000 13 -23.1685 2.00000 14 -23.1614 2.00000 15 -23.1091 2.00000 16 -23.1029 2.00000 17 -20.6219 2.00000 18 -20.6119 2.00000 19 -20.3459 2.00000 20 -20.3297 2.00000 21 -19.7901 2.00000 22 -19.7869 2.00000 23 -19.7382 2.00000 24 -19.7122 2.00000 25 -19.6841 2.00000 26 -19.6738 2.00000 27 -19.6737 2.00000 28 -19.6622 2.00000 29 -19.6516 2.00000 30 -19.6514 2.00000 31 -19.6333 2.00000 32 -19.5954 2.00000 33 -19.5680 2.00000 34 -19.5545 2.00000 35 -19.3888 2.00000 36 -19.3844 2.00000 37 -19.2971 2.00000 38 -19.2948 2.00000 39 -19.1620 2.00000 40 -19.1265 2.00000 41 -19.1021 2.00000 42 -19.0940 2.00000 43 -19.0908 2.00000 44 -19.0692 2.00000 45 -19.0648 2.00000 46 -19.0484 2.00000 47 -19.0424 2.00000 48 -19.0192 2.00000 49 -19.0144 2.00000 50 -19.0015 2.00000 51 -19.0003 2.00000 52 -18.9798 2.00000 53 -18.9635 2.00000 54 -18.9435 2.00000 55 -18.8820 2.00000 56 -18.8788 2.00000 57 -18.8702 2.00000 58 -18.8683 2.00000 59 -18.8445 2.00000 60 -18.8423 2.00000 61 -18.8287 2.00000 62 -18.8162 2.00000 63 -13.3872 2.00000 64 -13.3863 2.00000 65 -12.9868 2.00000 66 -12.9825 2.00000 67 -12.9662 2.00000 68 -12.9635 2.00000 69 -12.8436 2.00000 70 -12.8435 2.00000 71 -11.4547 2.00000 72 -11.4547 2.00000 73 -11.4302 2.00000 74 -11.4272 2.00000 75 -11.3956 2.00000 76 -11.3952 2.00000 77 -11.2170 2.00000 78 -11.2115 2.00000 79 -11.2062 2.00000 80 -11.2062 2.00000 81 -11.1932 2.00000 82 -11.1882 2.00000 83 -11.1847 2.00000 84 -11.1749 2.00000 85 -11.1477 2.00000 86 -11.1466 2.00000 87 -11.1171 2.00000 88 -11.1152 2.00000 89 -11.1046 2.00000 90 -11.1041 2.00000 91 -11.1018 2.00000 92 -11.0940 2.00000 93 -11.0861 2.00000 94 -11.0837 2.00000 95 -9.4479 2.00000 96 -9.2613 2.00000 97 -9.2214 2.00000 98 -9.1171 2.00000 99 -9.0360 2.00000 100 -8.8501 2.00000 101 -8.8104 2.00000 102 -8.6980 2.00000 103 -8.4412 2.00000 104 -8.4203 2.00000 105 -8.3068 2.00000 106 -8.2751 2.00000 107 -7.7842 2.00000 108 -7.7365 2.00000 109 -7.7216 2.00000 110 -7.6926 2.00000 111 -7.6265 2.00000 112 -7.6242 2.00000 113 -7.5666 2.00000 114 -7.5324 2.00000 115 -7.4901 2.00000 116 -7.4848 2.00000 117 -7.4732 2.00000 118 -7.4710 2.00000 119 -7.4689 2.00000 120 -7.3968 2.00000 121 -7.3200 2.00000 122 -7.2690 2.00000 123 -7.2581 2.00000 124 -7.1781 2.00000 125 -6.9684 2.00000 126 -6.9433 2.00000 127 -6.8933 2.00000 128 -6.8858 2.00000 129 -6.7369 2.00000 130 -6.6878 2.00000 131 -6.5769 2.00000 132 -6.5649 2.00000 133 -6.5601 2.00000 134 -6.5418 2.00000 135 -6.5193 2.00000 136 -6.4055 2.00000 137 -6.3840 2.00000 138 -6.3234 2.00000 139 -6.2512 2.00000 140 -6.2303 2.00000 141 -6.1965 2.00000 142 -6.1818 2.00000 143 -6.1375 2.00000 144 -6.1287 2.00000 145 -6.0037 2.00000 146 -5.9811 2.00000 147 -5.8172 2.00000 148 -5.7589 2.00000 149 -5.5525 2.00000 150 -5.5512 2.00000 151 -5.3944 2.00000 152 -5.3244 2.00000 153 -5.2760 2.00000 154 -5.2677 2.00000 155 -4.9301 2.00000 156 -4.8555 2.00000 157 -4.8444 2.00000 158 -4.6759 2.00000 159 -4.6514 2.00000 160 -4.5665 2.00000 161 -4.5464 2.00000 162 -4.4303 2.00000 163 -4.4158 2.00000 164 -4.2594 2.00000 165 -4.2266 2.00000 166 -4.1521 2.00000 167 -4.0524 2.00000 168 -4.0066 2.00000 169 -3.9097 2.00000 170 -3.7107 2.00000 171 -3.6403 2.00000 172 -3.6149 2.00000 173 -3.5086 2.00000 174 -3.5065 2.00000 175 -3.4946 2.00000 176 -3.4675 2.00000 177 -3.4650 2.00000 178 -3.3804 2.00000 179 -3.3744 2.00000 180 -3.3403 2.00000 181 -3.3231 2.00000 182 -3.2632 2.00000 183 -3.2420 2.00000 184 -3.2244 2.00000 185 -3.2041 2.00000 186 -3.1823 2.00000 187 -3.1439 2.00000 188 -3.1076 2.00000 189 -3.0832 2.00000 190 -3.0376 2.00000 191 -2.9990 2.00000 192 -2.9942 2.00000 193 -2.9850 2.00000 194 -2.9847 2.00000 195 -2.9313 2.00000 196 -2.8922 2.00000 197 -2.8856 2.00000 198 -2.8359 2.00000 199 -2.7977 2.00000 200 -2.7690 2.00000 201 -2.7518 2.00000 202 -2.6545 2.00000 203 -2.6340 2.00000 204 -2.6174 2.00000 205 -2.5768 2.00000 206 -2.5698 2.00000 207 -2.5418 2.00000 208 -2.4834 2.00000 209 -2.4326 2.00000 210 -2.4285 2.00000 211 -2.4164 2.00000 212 -2.3107 2.00000 213 -2.2880 2.00000 214 -2.2791 2.00000 215 -2.2786 2.00000 216 -2.2600 2.00000 217 -2.2553 2.00000 218 -2.1542 2.00000 219 -2.1008 2.00000 220 -2.0538 2.00000 221 -2.0395 2.00000 222 -2.0321 2.00000 223 -2.0146 2.00000 224 -1.7855 2.00000 225 -1.7768 2.00000 226 -1.7747 2.00000 227 -1.7656 2.00000 228 -1.7007 2.00000 229 -1.6407 2.00000 230 -1.6148 2.00000 231 -1.6044 2.00000 232 -1.5770 2.00000 233 -1.5511 2.00000 234 -1.5409 2.00000 235 -1.4942 2.00000 236 -1.4709 2.00000 237 -1.4623 2.00000 238 -1.3972 2.00000 239 -1.3588 2.00000 240 -1.3368 2.00000 241 -1.3360 2.00000 242 -1.3124 2.00000 243 -1.2430 2.00000 244 -1.2065 2.00000 245 -1.2025 2.00000 246 -1.1338 2.00000 247 -1.1112 2.00000 248 -1.1096 2.00000 249 -1.0768 2.00000 250 -1.0484 2.00000 251 -1.0315 2.00000 252 -1.0081 2.00000 253 -1.0033 2.00000 254 -0.9753 2.00000 255 -0.9722 2.00000 256 -0.9572 2.00000 257 -0.9122 2.00000 258 -0.8939 2.00000 259 -0.8872 2.00000 260 -0.8845 2.00000 261 -0.8789 2.00000 262 -0.8755 2.00000 263 -0.8378 2.00000 264 -0.8098 2.00000 265 -0.7813 2.00000 266 -0.7692 2.00000 267 -0.7624 2.00000 268 -0.7599 2.00000 269 -0.7225 2.00000 270 -0.7216 2.00000 271 -0.7103 2.00000 272 -0.7091 2.00000 273 -0.6841 2.00000 274 -0.6625 2.00000 275 -0.6024 2.00000 276 -0.5921 2.00000 277 -0.5876 2.00000 278 -0.5795 2.00000 279 -0.5063 2.00000 280 -0.4899 2.00000 281 4.5363 0.00000 282 5.4600 0.00000 283 5.8197 0.00000 284 6.1914 0.00000 285 6.2529 0.00000 286 6.4771 0.00000 287 6.5622 0.00000 288 6.6583 0.00000 289 6.6597 0.00000 290 6.6737 0.00000 291 7.0431 0.00000 292 7.0540 0.00000 293 7.0611 0.00000 294 7.1932 0.00000 295 7.2633 0.00000 296 7.3363 0.00000 297 7.4143 0.00000 298 7.4396 0.00000 299 7.5350 0.00000 300 7.5890 0.00000 301 7.6418 0.00000 302 7.7035 0.00000 303 7.7129 0.00000 304 7.7868 0.00000 305 7.8012 0.00000 306 7.8328 0.00000 307 7.9288 0.00000 308 7.9435 0.00000 309 7.9546 0.00000 310 7.9647 0.00000 311 8.0126 0.00000 312 8.0858 0.00000 313 8.0873 0.00000 314 8.0910 0.00000 315 8.1660 0.00000 316 8.1949 0.00000 317 8.2276 0.00000 318 8.2346 0.00000 319 8.2467 0.00000 320 8.2603 0.00000 321 8.2831 0.00000 322 8.2980 0.00000 323 8.3934 0.00000 324 8.4270 0.00000 325 8.4401 0.00000 326 8.4567 0.00000 327 8.5087 0.00000 328 8.5173 0.00000 329 8.5262 0.00000 330 8.6570 0.00000 331 8.6924 0.00000 332 8.6979 0.00000 333 8.7272 0.00000 334 8.7487 0.00000 335 8.7857 0.00000 336 8.8377 0.00000 337 8.8404 0.00000 338 8.9049 0.00000 339 8.9098 0.00000 340 8.9438 0.00000 341 8.9484 0.00000 342 8.9500 0.00000 343 9.0209 0.00000 344 9.0249 0.00000 345 9.0673 0.00000 346 9.0835 0.00000 347 9.1062 0.00000 348 9.1626 0.00000 349 9.2072 0.00000 350 9.2164 0.00000 351 9.2325 0.00000 352 9.2372 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9222 2.00000 2 -27.9222 2.00000 3 -27.6784 2.00000 4 -27.6784 2.00000 5 -27.6027 2.00000 6 -27.6027 2.00000 7 -27.5954 2.00000 8 -27.5954 2.00000 9 -23.3497 2.00000 10 -23.3412 2.00000 11 -23.2836 2.00000 12 -23.2784 2.00000 13 -23.1691 2.00000 14 -23.1607 2.00000 15 -23.1084 2.00000 16 -23.1036 2.00000 17 -20.6220 2.00000 18 -20.6119 2.00000 19 -20.3459 2.00000 20 -20.3298 2.00000 21 -19.7889 2.00000 22 -19.7884 2.00000 23 -19.7338 2.00000 24 -19.7180 2.00000 25 -19.6869 2.00000 26 -19.6786 2.00000 27 -19.6662 2.00000 28 -19.6552 2.00000 29 -19.6533 2.00000 30 -19.6522 2.00000 31 -19.6259 2.00000 32 -19.6131 2.00000 33 -19.5601 2.00000 34 -19.5553 2.00000 35 -19.3876 2.00000 36 -19.3848 2.00000 37 -19.2963 2.00000 38 -19.2950 2.00000 39 -19.1618 2.00000 40 -19.1320 2.00000 41 -19.1047 2.00000 42 -19.0920 2.00000 43 -19.0829 2.00000 44 -19.0802 2.00000 45 -19.0520 2.00000 46 -19.0471 2.00000 47 -19.0449 2.00000 48 -19.0285 2.00000 49 -19.0138 2.00000 50 -18.9993 2.00000 51 -18.9934 2.00000 52 -18.9821 2.00000 53 -18.9656 2.00000 54 -18.9426 2.00000 55 -18.8810 2.00000 56 -18.8785 2.00000 57 -18.8706 2.00000 58 -18.8699 2.00000 59 -18.8456 2.00000 60 -18.8412 2.00000 61 -18.8293 2.00000 62 -18.8157 2.00000 63 -13.3869 2.00000 64 -13.3866 2.00000 65 -12.9855 2.00000 66 -12.9840 2.00000 67 -12.9652 2.00000 68 -12.9644 2.00000 69 -12.8441 2.00000 70 -12.8428 2.00000 71 -11.4551 2.00000 72 -11.4545 2.00000 73 -11.4292 2.00000 74 -11.4281 2.00000 75 -11.3955 2.00000 76 -11.3952 2.00000 77 -11.2144 2.00000 78 -11.2141 2.00000 79 -11.2076 2.00000 80 -11.2075 2.00000 81 -11.1892 2.00000 82 -11.1879 2.00000 83 -11.1819 2.00000 84 -11.1806 2.00000 85 -11.1467 2.00000 86 -11.1466 2.00000 87 -11.1165 2.00000 88 -11.1164 2.00000 89 -11.1050 2.00000 90 -11.1042 2.00000 91 -11.0983 2.00000 92 -11.0979 2.00000 93 -11.0844 2.00000 94 -11.0844 2.00000 95 -9.4118 2.00000 96 -9.3440 2.00000 97 -9.1825 2.00000 98 -9.1160 2.00000 99 -8.9812 2.00000 100 -8.9127 2.00000 101 -8.7710 2.00000 102 -8.7288 2.00000 103 -8.4414 2.00000 104 -8.4208 2.00000 105 -8.3048 2.00000 106 -8.2728 2.00000 107 -7.7787 2.00000 108 -7.7345 2.00000 109 -7.7271 2.00000 110 -7.6974 2.00000 111 -7.6232 2.00000 112 -7.6044 2.00000 113 -7.5710 2.00000 114 -7.5366 2.00000 115 -7.4920 2.00000 116 -7.4920 2.00000 117 -7.4772 2.00000 118 -7.4537 2.00000 119 -7.4356 2.00000 120 -7.4159 2.00000 121 -7.3350 2.00000 122 -7.2806 2.00000 123 -7.2514 2.00000 124 -7.1808 2.00000 125 -6.9958 2.00000 126 -6.9429 2.00000 127 -6.9113 2.00000 128 -6.9053 2.00000 129 -6.6489 2.00000 130 -6.6469 2.00000 131 -6.6407 2.00000 132 -6.6138 2.00000 133 -6.5302 2.00000 134 -6.5289 2.00000 135 -6.4688 2.00000 136 -6.4195 2.00000 137 -6.3892 2.00000 138 -6.3729 2.00000 139 -6.2362 2.00000 140 -6.2304 2.00000 141 -6.1965 2.00000 142 -6.1881 2.00000 143 -6.1303 2.00000 144 -6.1301 2.00000 145 -6.0133 2.00000 146 -5.9700 2.00000 147 -5.8062 2.00000 148 -5.7704 2.00000 149 -5.5492 2.00000 150 -5.5447 2.00000 151 -5.3958 2.00000 152 -5.3187 2.00000 153 -5.2828 2.00000 154 -5.2758 2.00000 155 -4.8853 2.00000 156 -4.8840 2.00000 157 -4.8113 2.00000 158 -4.7307 2.00000 159 -4.6579 2.00000 160 -4.5464 2.00000 161 -4.5267 2.00000 162 -4.4452 2.00000 163 -4.4276 2.00000 164 -4.2403 2.00000 165 -4.2347 2.00000 166 -4.1651 2.00000 167 -4.0451 2.00000 168 -4.0150 2.00000 169 -3.9194 2.00000 170 -3.7208 2.00000 171 -3.6104 2.00000 172 -3.5793 2.00000 173 -3.5469 2.00000 174 -3.5443 2.00000 175 -3.4791 2.00000 176 -3.4709 2.00000 177 -3.4326 2.00000 178 -3.4167 2.00000 179 -3.3794 2.00000 180 -3.3745 2.00000 181 -3.2917 2.00000 182 -3.2654 2.00000 183 -3.2215 2.00000 184 -3.2036 2.00000 185 -3.1729 2.00000 186 -3.1650 2.00000 187 -3.1471 2.00000 188 -3.1310 2.00000 189 -3.0883 2.00000 190 -3.0786 2.00000 191 -3.0140 2.00000 192 -2.9898 2.00000 193 -2.9712 2.00000 194 -2.9566 2.00000 195 -2.9259 2.00000 196 -2.9140 2.00000 197 -2.8918 2.00000 198 -2.8783 2.00000 199 -2.8135 2.00000 200 -2.7610 2.00000 201 -2.6954 2.00000 202 -2.6904 2.00000 203 -2.6144 2.00000 204 -2.6117 2.00000 205 -2.5792 2.00000 206 -2.5750 2.00000 207 -2.4976 2.00000 208 -2.4813 2.00000 209 -2.4494 2.00000 210 -2.4227 2.00000 211 -2.3361 2.00000 212 -2.3275 2.00000 213 -2.3154 2.00000 214 -2.2922 2.00000 215 -2.2852 2.00000 216 -2.2762 2.00000 217 -2.2102 2.00000 218 -2.1982 2.00000 219 -2.0957 2.00000 220 -2.0650 2.00000 221 -2.0485 2.00000 222 -2.0405 2.00000 223 -1.9709 2.00000 224 -1.8124 2.00000 225 -1.7951 2.00000 226 -1.7645 2.00000 227 -1.7391 2.00000 228 -1.7294 2.00000 229 -1.6211 2.00000 230 -1.6167 2.00000 231 -1.5830 2.00000 232 -1.5818 2.00000 233 -1.5731 2.00000 234 -1.5277 2.00000 235 -1.4974 2.00000 236 -1.4808 2.00000 237 -1.4577 2.00000 238 -1.4105 2.00000 239 -1.3564 2.00000 240 -1.3418 2.00000 241 -1.3302 2.00000 242 -1.3140 2.00000 243 -1.2411 2.00000 244 -1.2400 2.00000 245 -1.1876 2.00000 246 -1.1380 2.00000 247 -1.1098 2.00000 248 -1.0968 2.00000 249 -1.0579 2.00000 250 -1.0398 2.00000 251 -1.0280 2.00000 252 -1.0189 2.00000 253 -1.0077 2.00000 254 -0.9891 2.00000 255 -0.9599 2.00000 256 -0.9571 2.00000 257 -0.9303 2.00000 258 -0.9013 2.00000 259 -0.8985 2.00000 260 -0.8890 2.00000 261 -0.8675 2.00000 262 -0.8515 2.00000 263 -0.8110 2.00000 264 -0.7959 2.00000 265 -0.7802 2.00000 266 -0.7781 2.00000 267 -0.7702 2.00000 268 -0.7594 2.00000 269 -0.7372 2.00000 270 -0.7276 2.00000 271 -0.7133 2.00000 272 -0.7035 2.00000 273 -0.6854 2.00000 274 -0.6778 2.00000 275 -0.6245 2.00000 276 -0.5944 2.00000 277 -0.5841 2.00000 278 -0.5468 2.00000 279 -0.5151 2.00000 280 -0.4957 2.00000 281 4.8677 0.00000 282 4.9974 0.00000 283 5.9087 0.00000 284 6.0454 0.00000 285 6.2847 0.00000 286 6.3945 0.00000 287 6.5138 0.00000 288 6.6645 0.00000 289 6.7291 0.00000 290 6.9372 0.00000 291 6.9702 0.00000 292 7.0487 0.00000 293 7.1973 0.00000 294 7.2328 0.00000 295 7.3223 0.00000 296 7.3334 0.00000 297 7.3829 0.00000 298 7.5025 0.00000 299 7.5311 0.00000 300 7.5949 0.00000 301 7.6074 0.00000 302 7.6677 0.00000 303 7.7217 0.00000 304 7.7702 0.00000 305 7.7890 0.00000 306 7.8047 0.00000 307 7.8592 0.00000 308 7.9059 0.00000 309 7.9660 0.00000 310 7.9712 0.00000 311 7.9915 0.00000 312 8.0431 0.00000 313 8.0723 0.00000 314 8.1377 0.00000 315 8.1461 0.00000 316 8.1696 0.00000 317 8.1775 0.00000 318 8.2203 0.00000 319 8.2460 0.00000 320 8.2462 0.00000 321 8.3196 0.00000 322 8.3268 0.00000 323 8.3954 0.00000 324 8.4347 0.00000 325 8.4529 0.00000 326 8.5069 0.00000 327 8.5380 0.00000 328 8.5691 0.00000 329 8.5935 0.00000 330 8.6311 0.00000 331 8.6608 0.00000 332 8.7046 0.00000 333 8.7311 0.00000 334 8.7602 0.00000 335 8.7805 0.00000 336 8.7914 0.00000 337 8.8421 0.00000 338 8.8685 0.00000 339 8.8809 0.00000 340 8.9007 0.00000 341 8.9120 0.00000 342 8.9505 0.00000 343 8.9620 0.00000 344 9.0461 0.00000 345 9.0920 0.00000 346 9.1007 0.00000 347 9.1168 0.00000 348 9.1583 0.00000 349 9.2123 0.00000 350 9.2272 0.00000 351 9.2737 0.00000 352 9.2777 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9222 2.00000 2 -27.9222 2.00000 3 -27.6784 2.00000 4 -27.6784 2.00000 5 -27.6028 2.00000 6 -27.6027 2.00000 7 -27.5954 2.00000 8 -27.5954 2.00000 9 -23.3487 2.00000 10 -23.3421 2.00000 11 -23.2847 2.00000 12 -23.2774 2.00000 13 -23.1698 2.00000 14 -23.1601 2.00000 15 -23.1078 2.00000 16 -23.1043 2.00000 17 -20.6220 2.00000 18 -20.6119 2.00000 19 -20.3458 2.00000 20 -20.3298 2.00000 21 -19.7894 2.00000 22 -19.7881 2.00000 23 -19.7284 2.00000 24 -19.7232 2.00000 25 -19.6931 2.00000 26 -19.6790 2.00000 27 -19.6611 2.00000 28 -19.6567 2.00000 29 -19.6523 2.00000 30 -19.6429 2.00000 31 -19.6321 2.00000 32 -19.6155 2.00000 33 -19.5654 2.00000 34 -19.5491 2.00000 35 -19.3876 2.00000 36 -19.3849 2.00000 37 -19.2972 2.00000 38 -19.2942 2.00000 39 -19.1617 2.00000 40 -19.1366 2.00000 41 -19.1087 2.00000 42 -19.0873 2.00000 43 -19.0839 2.00000 44 -19.0684 2.00000 45 -19.0592 2.00000 46 -19.0487 2.00000 47 -19.0424 2.00000 48 -19.0318 2.00000 49 -19.0083 2.00000 50 -18.9997 2.00000 51 -18.9979 2.00000 52 -18.9749 2.00000 53 -18.9729 2.00000 54 -18.9419 2.00000 55 -18.8798 2.00000 56 -18.8758 2.00000 57 -18.8724 2.00000 58 -18.8702 2.00000 59 -18.8475 2.00000 60 -18.8405 2.00000 61 -18.8301 2.00000 62 -18.8150 2.00000 63 -13.3875 2.00000 64 -13.3860 2.00000 65 -12.9869 2.00000 66 -12.9828 2.00000 67 -12.9658 2.00000 68 -12.9635 2.00000 69 -12.8446 2.00000 70 -12.8422 2.00000 71 -11.4555 2.00000 72 -11.4543 2.00000 73 -11.4290 2.00000 74 -11.4283 2.00000 75 -11.3954 2.00000 76 -11.3954 2.00000 77 -11.2164 2.00000 78 -11.2114 2.00000 79 -11.2065 2.00000 80 -11.2058 2.00000 81 -11.1950 2.00000 82 -11.1879 2.00000 83 -11.1842 2.00000 84 -11.1759 2.00000 85 -11.1490 2.00000 86 -11.1461 2.00000 87 -11.1174 2.00000 88 -11.1147 2.00000 89 -11.1061 2.00000 90 -11.1029 2.00000 91 -11.1024 2.00000 92 -11.0932 2.00000 93 -11.0861 2.00000 94 -11.0837 2.00000 95 -9.4497 2.00000 96 -9.2484 2.00000 97 -9.1990 2.00000 98 -9.0792 2.00000 99 -9.0675 2.00000 100 -8.9026 2.00000 101 -8.8641 2.00000 102 -8.6253 2.00000 103 -8.4414 2.00000 104 -8.4265 2.00000 105 -8.3059 2.00000 106 -8.2732 2.00000 107 -7.7760 2.00000 108 -7.7390 2.00000 109 -7.7184 2.00000 110 -7.7102 2.00000 111 -7.6207 2.00000 112 -7.5722 2.00000 113 -7.5586 2.00000 114 -7.5503 2.00000 115 -7.5192 2.00000 116 -7.4919 2.00000 117 -7.4762 2.00000 118 -7.4657 2.00000 119 -7.4240 2.00000 120 -7.4064 2.00000 121 -7.3476 2.00000 122 -7.2968 2.00000 123 -7.2677 2.00000 124 -7.1786 2.00000 125 -6.9847 2.00000 126 -6.9186 2.00000 127 -6.9136 2.00000 128 -6.8688 2.00000 129 -6.7441 2.00000 130 -6.7038 2.00000 131 -6.5799 2.00000 132 -6.5568 2.00000 133 -6.5546 2.00000 134 -6.4805 2.00000 135 -6.4689 2.00000 136 -6.4181 2.00000 137 -6.4106 2.00000 138 -6.3886 2.00000 139 -6.2590 2.00000 140 -6.2137 2.00000 141 -6.1936 2.00000 142 -6.1749 2.00000 143 -6.1428 2.00000 144 -6.1236 2.00000 145 -6.0265 2.00000 146 -5.9542 2.00000 147 -5.7966 2.00000 148 -5.7829 2.00000 149 -5.5481 2.00000 150 -5.5372 2.00000 151 -5.3958 2.00000 152 -5.3340 2.00000 153 -5.3179 2.00000 154 -5.2277 2.00000 155 -4.9086 2.00000 156 -4.8611 2.00000 157 -4.7607 2.00000 158 -4.7583 2.00000 159 -4.6949 2.00000 160 -4.5187 2.00000 161 -4.5144 2.00000 162 -4.5076 2.00000 163 -4.3989 2.00000 164 -4.2399 2.00000 165 -4.2283 2.00000 166 -4.1826 2.00000 167 -4.0496 2.00000 168 -4.0013 2.00000 169 -3.9236 2.00000 170 -3.7041 2.00000 171 -3.6281 2.00000 172 -3.6191 2.00000 173 -3.5721 2.00000 174 -3.5015 2.00000 175 -3.4886 2.00000 176 -3.4571 2.00000 177 -3.4283 2.00000 178 -3.4252 2.00000 179 -3.4046 2.00000 180 -3.3587 2.00000 181 -3.2819 2.00000 182 -3.2650 2.00000 183 -3.2295 2.00000 184 -3.2174 2.00000 185 -3.2081 2.00000 186 -3.1194 2.00000 187 -3.1181 2.00000 188 -3.1148 2.00000 189 -3.0889 2.00000 190 -3.0875 2.00000 191 -2.9943 2.00000 192 -2.9907 2.00000 193 -2.9860 2.00000 194 -2.9302 2.00000 195 -2.9235 2.00000 196 -2.9177 2.00000 197 -2.9007 2.00000 198 -2.8847 2.00000 199 -2.7772 2.00000 200 -2.7646 2.00000 201 -2.6994 2.00000 202 -2.6220 2.00000 203 -2.6197 2.00000 204 -2.6093 2.00000 205 -2.6007 2.00000 206 -2.5865 2.00000 207 -2.5699 2.00000 208 -2.4598 2.00000 209 -2.4517 2.00000 210 -2.4123 2.00000 211 -2.3651 2.00000 212 -2.3416 2.00000 213 -2.3222 2.00000 214 -2.2785 2.00000 215 -2.2699 2.00000 216 -2.2587 2.00000 217 -2.2241 2.00000 218 -2.1851 2.00000 219 -2.1203 2.00000 220 -2.0562 2.00000 221 -2.0406 2.00000 222 -2.0257 2.00000 223 -1.9992 2.00000 224 -1.8147 2.00000 225 -1.7935 2.00000 226 -1.7859 2.00000 227 -1.7309 2.00000 228 -1.7103 2.00000 229 -1.6399 2.00000 230 -1.6047 2.00000 231 -1.5950 2.00000 232 -1.5781 2.00000 233 -1.5369 2.00000 234 -1.5202 2.00000 235 -1.5096 2.00000 236 -1.4938 2.00000 237 -1.4603 2.00000 238 -1.4053 2.00000 239 -1.3647 2.00000 240 -1.3466 2.00000 241 -1.3305 2.00000 242 -1.3081 2.00000 243 -1.2968 2.00000 244 -1.2244 2.00000 245 -1.2013 2.00000 246 -1.1292 2.00000 247 -1.0904 2.00000 248 -1.0892 2.00000 249 -1.0522 2.00000 250 -1.0271 2.00000 251 -1.0266 2.00000 252 -1.0221 2.00000 253 -1.0052 2.00000 254 -1.0014 2.00000 255 -0.9587 2.00000 256 -0.9378 2.00000 257 -0.9184 2.00000 258 -0.9069 2.00000 259 -0.9036 2.00000 260 -0.8768 2.00000 261 -0.8406 2.00000 262 -0.8293 2.00000 263 -0.8259 2.00000 264 -0.8188 2.00000 265 -0.8124 2.00000 266 -0.7822 2.00000 267 -0.7782 2.00000 268 -0.7781 2.00000 269 -0.7340 2.00000 270 -0.7304 2.00000 271 -0.7125 2.00000 272 -0.6884 2.00000 273 -0.6864 2.00000 274 -0.6772 2.00000 275 -0.6219 2.00000 276 -0.6110 2.00000 277 -0.5836 2.00000 278 -0.5504 2.00000 279 -0.4993 2.00000 280 -0.4933 2.00000 281 5.0167 0.00000 282 5.2069 0.00000 283 5.2985 0.00000 284 6.0709 0.00000 285 6.2565 0.00000 286 6.4765 0.00000 287 6.5816 0.00000 288 6.6562 0.00000 289 6.7841 0.00000 290 6.8108 0.00000 291 7.0837 0.00000 292 7.1106 0.00000 293 7.2075 0.00000 294 7.2409 0.00000 295 7.3394 0.00000 296 7.4163 0.00000 297 7.5082 0.00000 298 7.5147 0.00000 299 7.5324 0.00000 300 7.5790 0.00000 301 7.5908 0.00000 302 7.6753 0.00000 303 7.7476 0.00000 304 7.7949 0.00000 305 7.7989 0.00000 306 7.8039 0.00000 307 7.8212 0.00000 308 7.8977 0.00000 309 7.9109 0.00000 310 7.9416 0.00000 311 7.9744 0.00000 312 8.0029 0.00000 313 8.0732 0.00000 314 8.0870 0.00000 315 8.0935 0.00000 316 8.1854 0.00000 317 8.2471 0.00000 318 8.2479 0.00000 319 8.2618 0.00000 320 8.2841 0.00000 321 8.3071 0.00000 322 8.3761 0.00000 323 8.3831 0.00000 324 8.4323 0.00000 325 8.4345 0.00000 326 8.4833 0.00000 327 8.5026 0.00000 328 8.5545 0.00000 329 8.5962 0.00000 330 8.6136 0.00000 331 8.6191 0.00000 332 8.6735 0.00000 333 8.7366 0.00000 334 8.7404 0.00000 335 8.7488 0.00000 336 8.8057 0.00000 337 8.8159 0.00000 338 8.8316 0.00000 339 8.8343 0.00000 340 8.9345 0.00000 341 8.9396 0.00000 342 8.9834 0.00000 343 9.0111 0.00000 344 9.0168 0.00000 345 9.0317 0.00000 346 9.0502 0.00000 347 9.1033 0.00000 348 9.1969 0.00000 349 9.2448 0.00000 350 9.2489 0.00000 351 9.2778 0.00000 352 9.3015 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9222 2.00000 2 -27.9222 2.00000 3 -27.6784 2.00000 4 -27.6784 2.00000 5 -27.6027 2.00000 6 -27.6027 2.00000 7 -27.5954 2.00000 8 -27.5954 2.00000 9 -23.3501 2.00000 10 -23.3397 2.00000 11 -23.2824 2.00000 12 -23.2792 2.00000 13 -23.1688 2.00000 14 -23.1617 2.00000 15 -23.1093 2.00000 16 -23.1031 2.00000 17 -20.6170 2.00000 18 -20.6168 2.00000 19 -20.3410 2.00000 20 -20.3347 2.00000 21 -19.7947 2.00000 22 -19.7855 2.00000 23 -19.7657 2.00000 24 -19.6860 2.00000 25 -19.6835 2.00000 26 -19.6742 2.00000 27 -19.6729 2.00000 28 -19.6555 2.00000 29 -19.6530 2.00000 30 -19.6456 2.00000 31 -19.6250 2.00000 32 -19.6046 2.00000 33 -19.5624 2.00000 34 -19.5592 2.00000 35 -19.4310 2.00000 36 -19.3347 2.00000 37 -19.3298 2.00000 38 -19.2584 2.00000 39 -19.1541 2.00000 40 -19.1255 2.00000 41 -19.1025 2.00000 42 -19.0983 2.00000 43 -19.0840 2.00000 44 -19.0728 2.00000 45 -19.0641 2.00000 46 -19.0583 2.00000 47 -19.0469 2.00000 48 -19.0246 2.00000 49 -19.0174 2.00000 50 -19.0052 2.00000 51 -18.9950 2.00000 52 -18.9802 2.00000 53 -18.9647 2.00000 54 -18.9420 2.00000 55 -18.8815 2.00000 56 -18.8785 2.00000 57 -18.8735 2.00000 58 -18.8694 2.00000 59 -18.8480 2.00000 60 -18.8390 2.00000 61 -18.8281 2.00000 62 -18.8157 2.00000 63 -13.3908 2.00000 64 -13.3908 2.00000 65 -12.9882 2.00000 66 -12.9844 2.00000 67 -12.9561 2.00000 68 -12.9560 2.00000 69 -12.8443 2.00000 70 -12.8424 2.00000 71 -11.4568 2.00000 72 -11.4557 2.00000 73 -11.4298 2.00000 74 -11.4280 2.00000 75 -11.4003 2.00000 76 -11.3998 2.00000 77 -11.2159 2.00000 78 -11.2083 2.00000 79 -11.2068 2.00000 80 -11.2041 2.00000 81 -11.1930 2.00000 82 -11.1881 2.00000 83 -11.1858 2.00000 84 -11.1758 2.00000 85 -11.1476 2.00000 86 -11.1465 2.00000 87 -11.1168 2.00000 88 -11.1147 2.00000 89 -11.1064 2.00000 90 -11.1037 2.00000 91 -11.1010 2.00000 92 -11.0948 2.00000 93 -11.0861 2.00000 94 -11.0833 2.00000 95 -9.3454 2.00000 96 -9.2373 2.00000 97 -9.1413 2.00000 98 -9.1183 2.00000 99 -8.9940 2.00000 100 -8.9715 2.00000 101 -8.9118 2.00000 102 -8.8183 2.00000 103 -8.4337 2.00000 104 -8.4301 2.00000 105 -8.2989 2.00000 106 -8.2899 2.00000 107 -7.7567 2.00000 108 -7.7376 2.00000 109 -7.7240 2.00000 110 -7.7229 2.00000 111 -7.6233 2.00000 112 -7.5990 2.00000 113 -7.5644 2.00000 114 -7.5127 2.00000 115 -7.4893 2.00000 116 -7.4854 2.00000 117 -7.4853 2.00000 118 -7.4514 2.00000 119 -7.4407 2.00000 120 -7.4044 2.00000 121 -7.3229 2.00000 122 -7.2780 2.00000 123 -7.2603 2.00000 124 -7.1798 2.00000 125 -6.9851 2.00000 126 -6.9632 2.00000 127 -6.8509 2.00000 128 -6.8171 2.00000 129 -6.7159 2.00000 130 -6.6922 2.00000 131 -6.6006 2.00000 132 -6.5659 2.00000 133 -6.5361 2.00000 134 -6.4725 2.00000 135 -6.4634 2.00000 136 -6.3907 2.00000 137 -6.3513 2.00000 138 -6.3379 2.00000 139 -6.3151 2.00000 140 -6.3023 2.00000 141 -6.2800 2.00000 142 -6.1641 2.00000 143 -6.1574 2.00000 144 -6.1454 2.00000 145 -5.9863 2.00000 146 -5.9829 2.00000 147 -5.8158 2.00000 148 -5.7471 2.00000 149 -5.5678 2.00000 150 -5.5517 2.00000 151 -5.4063 2.00000 152 -5.3099 2.00000 153 -5.2440 2.00000 154 -5.2354 2.00000 155 -4.9474 2.00000 156 -4.8689 2.00000 157 -4.8215 2.00000 158 -4.6897 2.00000 159 -4.6650 2.00000 160 -4.5933 2.00000 161 -4.5181 2.00000 162 -4.4406 2.00000 163 -4.3990 2.00000 164 -4.2423 2.00000 165 -4.2274 2.00000 166 -4.1750 2.00000 167 -4.0599 2.00000 168 -3.9782 2.00000 169 -3.8816 2.00000 170 -3.8035 2.00000 171 -3.6356 2.00000 172 -3.5762 2.00000 173 -3.5498 2.00000 174 -3.5462 2.00000 175 -3.4986 2.00000 176 -3.4349 2.00000 177 -3.4315 2.00000 178 -3.4291 2.00000 179 -3.4086 2.00000 180 -3.3579 2.00000 181 -3.2155 2.00000 182 -3.2039 2.00000 183 -3.1821 2.00000 184 -3.1752 2.00000 185 -3.1752 2.00000 186 -3.1343 2.00000 187 -3.1193 2.00000 188 -3.1096 2.00000 189 -3.0825 2.00000 190 -3.0734 2.00000 191 -3.0695 2.00000 192 -3.0112 2.00000 193 -3.0068 2.00000 194 -2.9724 2.00000 195 -2.9243 2.00000 196 -2.8911 2.00000 197 -2.8511 2.00000 198 -2.8419 2.00000 199 -2.8368 2.00000 200 -2.7722 2.00000 201 -2.7143 2.00000 202 -2.6821 2.00000 203 -2.6478 2.00000 204 -2.6448 2.00000 205 -2.6037 2.00000 206 -2.5844 2.00000 207 -2.5612 2.00000 208 -2.5358 2.00000 209 -2.4649 2.00000 210 -2.4447 2.00000 211 -2.4314 2.00000 212 -2.3931 2.00000 213 -2.2737 2.00000 214 -2.2496 2.00000 215 -2.2378 2.00000 216 -2.2032 2.00000 217 -2.1998 2.00000 218 -2.1382 2.00000 219 -2.0864 2.00000 220 -2.0584 2.00000 221 -1.9922 2.00000 222 -1.9682 2.00000 223 -1.8771 2.00000 224 -1.8019 2.00000 225 -1.7925 2.00000 226 -1.7776 2.00000 227 -1.7711 2.00000 228 -1.6941 2.00000 229 -1.6491 2.00000 230 -1.6393 2.00000 231 -1.5993 2.00000 232 -1.5855 2.00000 233 -1.5752 2.00000 234 -1.5557 2.00000 235 -1.5479 2.00000 236 -1.5405 2.00000 237 -1.5033 2.00000 238 -1.4592 2.00000 239 -1.3670 2.00000 240 -1.3303 2.00000 241 -1.3158 2.00000 242 -1.3113 2.00000 243 -1.2136 2.00000 244 -1.1990 2.00000 245 -1.1473 2.00000 246 -1.1231 2.00000 247 -1.1102 2.00000 248 -1.1009 2.00000 249 -1.0873 2.00000 250 -1.0387 2.00000 251 -1.0348 2.00000 252 -1.0269 2.00000 253 -0.9962 2.00000 254 -0.9811 2.00000 255 -0.9678 2.00000 256 -0.9514 2.00000 257 -0.9336 2.00000 258 -0.9078 2.00000 259 -0.9043 2.00000 260 -0.8822 2.00000 261 -0.8818 2.00000 262 -0.8255 2.00000 263 -0.8218 2.00000 264 -0.8131 2.00000 265 -0.8080 2.00000 266 -0.7989 2.00000 267 -0.7845 2.00000 268 -0.7804 2.00000 269 -0.7503 2.00000 270 -0.7493 2.00000 271 -0.7464 2.00000 272 -0.7193 2.00000 273 -0.7046 2.00000 274 -0.6343 2.00000 275 -0.6059 2.00000 276 -0.5881 2.00000 277 -0.5844 2.00000 278 -0.5750 2.00000 279 -0.5031 2.00000 280 -0.4825 2.00000 281 5.0939 0.00000 282 5.2116 0.00000 283 5.9260 0.00000 284 6.0465 0.00000 285 6.1380 0.00000 286 6.1978 0.00000 287 6.6084 0.00000 288 6.6844 0.00000 289 6.7455 0.00000 290 6.9322 0.00000 291 6.9378 0.00000 292 7.0256 0.00000 293 7.0373 0.00000 294 7.0804 0.00000 295 7.3074 0.00000 296 7.3352 0.00000 297 7.3744 0.00000 298 7.4977 0.00000 299 7.5054 0.00000 300 7.5492 0.00000 301 7.5706 0.00000 302 7.6055 0.00000 303 7.6836 0.00000 304 7.7455 0.00000 305 7.7660 0.00000 306 7.7692 0.00000 307 7.8590 0.00000 308 7.8859 0.00000 309 7.9549 0.00000 310 7.9882 0.00000 311 8.0412 0.00000 312 8.0419 0.00000 313 8.0571 0.00000 314 8.0894 0.00000 315 8.0915 0.00000 316 8.1527 0.00000 317 8.1637 0.00000 318 8.2055 0.00000 319 8.2631 0.00000 320 8.3451 0.00000 321 8.3663 0.00000 322 8.3887 0.00000 323 8.4298 0.00000 324 8.4830 0.00000 325 8.5122 0.00000 326 8.5556 0.00000 327 8.5568 0.00000 328 8.5670 0.00000 329 8.5772 0.00000 330 8.6860 0.00000 331 8.6990 0.00000 332 8.7259 0.00000 333 8.7393 0.00000 334 8.7413 0.00000 335 8.8255 0.00000 336 8.8482 0.00000 337 8.8606 0.00000 338 8.8697 0.00000 339 8.9073 0.00000 340 8.9253 0.00000 341 8.9791 0.00000 342 8.9868 0.00000 343 8.9920 0.00000 344 9.0951 0.00000 345 9.1062 0.00000 346 9.1328 0.00000 347 9.1581 0.00000 348 9.1589 0.00000 349 9.1907 0.00000 350 9.2341 0.00000 351 9.3063 0.00000 352 9.3164 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9222 2.00000 2 -27.9222 2.00000 3 -27.6784 2.00000 4 -27.6784 2.00000 5 -27.6027 2.00000 6 -27.6027 2.00000 7 -27.5954 2.00000 8 -27.5954 2.00000 9 -23.3493 2.00000 10 -23.3407 2.00000 11 -23.2834 2.00000 12 -23.2782 2.00000 13 -23.1696 2.00000 14 -23.1611 2.00000 15 -23.1087 2.00000 16 -23.1038 2.00000 17 -20.6172 2.00000 18 -20.6170 2.00000 19 -20.3412 2.00000 20 -20.3349 2.00000 21 -19.7970 2.00000 22 -19.7903 2.00000 23 -19.7504 2.00000 24 -19.7000 2.00000 25 -19.6892 2.00000 26 -19.6776 2.00000 27 -19.6638 2.00000 28 -19.6545 2.00000 29 -19.6532 2.00000 30 -19.6383 2.00000 31 -19.6233 2.00000 32 -19.6119 2.00000 33 -19.5608 2.00000 34 -19.5594 2.00000 35 -19.4299 2.00000 36 -19.3362 2.00000 37 -19.3301 2.00000 38 -19.2563 2.00000 39 -19.1546 2.00000 40 -19.1309 2.00000 41 -19.1054 2.00000 42 -19.0946 2.00000 43 -19.0796 2.00000 44 -19.0730 2.00000 45 -19.0659 2.00000 46 -19.0592 2.00000 47 -19.0447 2.00000 48 -19.0270 2.00000 49 -19.0154 2.00000 50 -19.0069 2.00000 51 -18.9909 2.00000 52 -18.9801 2.00000 53 -18.9687 2.00000 54 -18.9411 2.00000 55 -18.8807 2.00000 56 -18.8801 2.00000 57 -18.8721 2.00000 58 -18.8692 2.00000 59 -18.8466 2.00000 60 -18.8421 2.00000 61 -18.8285 2.00000 62 -18.8151 2.00000 63 -13.3911 2.00000 64 -13.3904 2.00000 65 -12.9865 2.00000 66 -12.9863 2.00000 67 -12.9565 2.00000 68 -12.9554 2.00000 69 -12.8435 2.00000 70 -12.8430 2.00000 71 -11.4567 2.00000 72 -11.4561 2.00000 73 -11.4294 2.00000 74 -11.4283 2.00000 75 -11.4002 2.00000 76 -11.3998 2.00000 77 -11.2133 2.00000 78 -11.2129 2.00000 79 -11.2055 2.00000 80 -11.2053 2.00000 81 -11.1899 2.00000 82 -11.1887 2.00000 83 -11.1825 2.00000 84 -11.1811 2.00000 85 -11.1467 2.00000 86 -11.1465 2.00000 87 -11.1162 2.00000 88 -11.1160 2.00000 89 -11.1051 2.00000 90 -11.1047 2.00000 91 -11.0983 2.00000 92 -11.0981 2.00000 93 -11.0845 2.00000 94 -11.0842 2.00000 95 -9.3505 2.00000 96 -9.2188 2.00000 97 -9.1429 2.00000 98 -9.1203 2.00000 99 -8.9905 2.00000 100 -8.9746 2.00000 101 -8.9300 2.00000 102 -8.8101 2.00000 103 -8.4339 2.00000 104 -8.4308 2.00000 105 -8.2985 2.00000 106 -8.2881 2.00000 107 -7.7486 2.00000 108 -7.7414 2.00000 109 -7.7231 2.00000 110 -7.7216 2.00000 111 -7.6242 2.00000 112 -7.6098 2.00000 113 -7.5672 2.00000 114 -7.5122 2.00000 115 -7.5113 2.00000 116 -7.4657 2.00000 117 -7.4602 2.00000 118 -7.4589 2.00000 119 -7.4210 2.00000 120 -7.4160 2.00000 121 -7.3353 2.00000 122 -7.2781 2.00000 123 -7.2745 2.00000 124 -7.1638 2.00000 125 -7.0312 2.00000 126 -6.9515 2.00000 127 -6.8496 2.00000 128 -6.8176 2.00000 129 -6.6836 2.00000 130 -6.6348 2.00000 131 -6.6235 2.00000 132 -6.6185 2.00000 133 -6.5013 2.00000 134 -6.4982 2.00000 135 -6.4753 2.00000 136 -6.4017 2.00000 137 -6.3413 2.00000 138 -6.3393 2.00000 139 -6.3293 2.00000 140 -6.2903 2.00000 141 -6.2287 2.00000 142 -6.1805 2.00000 143 -6.1674 2.00000 144 -6.1563 2.00000 145 -6.0018 2.00000 146 -5.9667 2.00000 147 -5.7960 2.00000 148 -5.7655 2.00000 149 -5.5669 2.00000 150 -5.5325 2.00000 151 -5.4065 2.00000 152 -5.3109 2.00000 153 -5.2622 2.00000 154 -5.2391 2.00000 155 -4.9110 2.00000 156 -4.9104 2.00000 157 -4.7919 2.00000 158 -4.7203 2.00000 159 -4.6750 2.00000 160 -4.5505 2.00000 161 -4.5149 2.00000 162 -4.4528 2.00000 163 -4.4151 2.00000 164 -4.2472 2.00000 165 -4.2174 2.00000 166 -4.1923 2.00000 167 -4.0563 2.00000 168 -3.9821 2.00000 169 -3.8732 2.00000 170 -3.8115 2.00000 171 -3.6372 2.00000 172 -3.5879 2.00000 173 -3.5848 2.00000 174 -3.4868 2.00000 175 -3.4779 2.00000 176 -3.4661 2.00000 177 -3.4313 2.00000 178 -3.4255 2.00000 179 -3.4068 2.00000 180 -3.3598 2.00000 181 -3.2181 2.00000 182 -3.1988 2.00000 183 -3.1765 2.00000 184 -3.1642 2.00000 185 -3.1434 2.00000 186 -3.1244 2.00000 187 -3.1219 2.00000 188 -3.1162 2.00000 189 -3.0955 2.00000 190 -3.0885 2.00000 191 -3.0831 2.00000 192 -3.0332 2.00000 193 -3.0323 2.00000 194 -2.9312 2.00000 195 -2.8938 2.00000 196 -2.8872 2.00000 197 -2.8682 2.00000 198 -2.8335 2.00000 199 -2.7968 2.00000 200 -2.7749 2.00000 201 -2.7024 2.00000 202 -2.7004 2.00000 203 -2.6790 2.00000 204 -2.6586 2.00000 205 -2.6113 2.00000 206 -2.6004 2.00000 207 -2.5726 2.00000 208 -2.5713 2.00000 209 -2.4344 2.00000 210 -2.4161 2.00000 211 -2.4008 2.00000 212 -2.3509 2.00000 213 -2.2807 2.00000 214 -2.2676 2.00000 215 -2.2626 2.00000 216 -2.2254 2.00000 217 -2.1707 2.00000 218 -2.1647 2.00000 219 -2.0831 2.00000 220 -2.0562 2.00000 221 -1.9926 2.00000 222 -1.9653 2.00000 223 -1.8836 2.00000 224 -1.8045 2.00000 225 -1.7963 2.00000 226 -1.7899 2.00000 227 -1.7676 2.00000 228 -1.6943 2.00000 229 -1.6602 2.00000 230 -1.6136 2.00000 231 -1.6121 2.00000 232 -1.5776 2.00000 233 -1.5767 2.00000 234 -1.5591 2.00000 235 -1.5491 2.00000 236 -1.5186 2.00000 237 -1.4905 2.00000 238 -1.4838 2.00000 239 -1.3502 2.00000 240 -1.3472 2.00000 241 -1.3238 2.00000 242 -1.3113 2.00000 243 -1.2176 2.00000 244 -1.2113 2.00000 245 -1.1720 2.00000 246 -1.1235 2.00000 247 -1.0828 2.00000 248 -1.0802 2.00000 249 -1.0614 2.00000 250 -1.0535 2.00000 251 -1.0482 2.00000 252 -1.0288 2.00000 253 -1.0084 2.00000 254 -0.9826 2.00000 255 -0.9457 2.00000 256 -0.9434 2.00000 257 -0.9369 2.00000 258 -0.9115 2.00000 259 -0.9000 2.00000 260 -0.8723 2.00000 261 -0.8690 2.00000 262 -0.8414 2.00000 263 -0.8277 2.00000 264 -0.8105 2.00000 265 -0.8078 2.00000 266 -0.8039 2.00000 267 -0.7864 2.00000 268 -0.7769 2.00000 269 -0.7598 2.00000 270 -0.7360 2.00000 271 -0.7310 2.00000 272 -0.7249 2.00000 273 -0.6918 2.00000 274 -0.6804 2.00000 275 -0.6327 2.00000 276 -0.5888 2.00000 277 -0.5748 2.00000 278 -0.5398 2.00000 279 -0.5071 2.00000 280 -0.4942 2.00000 281 5.2250 0.00000 282 5.3600 0.00000 283 5.6653 0.00000 284 5.7455 0.00000 285 6.3169 0.00000 286 6.3479 0.00000 287 6.4308 0.00000 288 6.5192 0.00000 289 6.7951 0.00000 290 6.8413 0.00000 291 6.9457 0.00000 292 7.1092 0.00000 293 7.1511 0.00000 294 7.2866 0.00000 295 7.3253 0.00000 296 7.3558 0.00000 297 7.3626 0.00000 298 7.4355 0.00000 299 7.4700 0.00000 300 7.5831 0.00000 301 7.5902 0.00000 302 7.6096 0.00000 303 7.6881 0.00000 304 7.7809 0.00000 305 7.8001 0.00000 306 7.8264 0.00000 307 7.8589 0.00000 308 7.9357 0.00000 309 7.9548 0.00000 310 7.9674 0.00000 311 8.0292 0.00000 312 8.0478 0.00000 313 8.0796 0.00000 314 8.1053 0.00000 315 8.1119 0.00000 316 8.1537 0.00000 317 8.1574 0.00000 318 8.2005 0.00000 319 8.2247 0.00000 320 8.2622 0.00000 321 8.2909 0.00000 322 8.3224 0.00000 323 8.3882 0.00000 324 8.4764 0.00000 325 8.4888 0.00000 326 8.4921 0.00000 327 8.5381 0.00000 328 8.5579 0.00000 329 8.6478 0.00000 330 8.6584 0.00000 331 8.6914 0.00000 332 8.7190 0.00000 333 8.7452 0.00000 334 8.7954 0.00000 335 8.8032 0.00000 336 8.8305 0.00000 337 8.8319 0.00000 338 8.8748 0.00000 339 8.8826 0.00000 340 8.9562 0.00000 341 9.0032 0.00000 342 9.0213 0.00000 343 9.0721 0.00000 344 9.0776 0.00000 345 9.0889 0.00000 346 9.1265 0.00000 347 9.1742 0.00000 348 9.2007 0.00000 349 9.2103 0.00000 350 9.2754 0.00000 351 9.3047 0.00000 352 9.3172 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9222 2.00000 2 -27.9222 2.00000 3 -27.6784 2.00000 4 -27.6784 2.00000 5 -27.6027 2.00000 6 -27.6027 2.00000 7 -27.5954 2.00000 8 -27.5954 2.00000 9 -23.3483 2.00000 10 -23.3416 2.00000 11 -23.2845 2.00000 12 -23.2772 2.00000 13 -23.1702 2.00000 14 -23.1604 2.00000 15 -23.1080 2.00000 16 -23.1045 2.00000 17 -20.6171 2.00000 18 -20.6170 2.00000 19 -20.3411 2.00000 20 -20.3349 2.00000 21 -19.8017 2.00000 22 -19.7881 2.00000 23 -19.7368 2.00000 24 -19.7118 2.00000 25 -19.6939 2.00000 26 -19.6753 2.00000 27 -19.6665 2.00000 28 -19.6564 2.00000 29 -19.6530 2.00000 30 -19.6285 2.00000 31 -19.6205 2.00000 32 -19.6174 2.00000 33 -19.5608 2.00000 34 -19.5583 2.00000 35 -19.4305 2.00000 36 -19.3374 2.00000 37 -19.3311 2.00000 38 -19.2534 2.00000 39 -19.1552 2.00000 40 -19.1349 2.00000 41 -19.1100 2.00000 42 -19.0885 2.00000 43 -19.0772 2.00000 44 -19.0711 2.00000 45 -19.0649 2.00000 46 -19.0588 2.00000 47 -19.0449 2.00000 48 -19.0343 2.00000 49 -19.0070 2.00000 50 -19.0069 2.00000 51 -18.9949 2.00000 52 -18.9799 2.00000 53 -18.9698 2.00000 54 -18.9406 2.00000 55 -18.8812 2.00000 56 -18.8789 2.00000 57 -18.8729 2.00000 58 -18.8695 2.00000 59 -18.8443 2.00000 60 -18.8441 2.00000 61 -18.8291 2.00000 62 -18.8146 2.00000 63 -13.3915 2.00000 64 -13.3901 2.00000 65 -12.9875 2.00000 66 -12.9853 2.00000 67 -12.9574 2.00000 68 -12.9543 2.00000 69 -12.8445 2.00000 70 -12.8419 2.00000 71 -11.4566 2.00000 72 -11.4563 2.00000 73 -11.4308 2.00000 74 -11.4269 2.00000 75 -11.4001 2.00000 76 -11.3999 2.00000 77 -11.2152 2.00000 78 -11.2083 2.00000 79 -11.2074 2.00000 80 -11.2037 2.00000 81 -11.1944 2.00000 82 -11.1878 2.00000 83 -11.1852 2.00000 84 -11.1769 2.00000 85 -11.1489 2.00000 86 -11.1459 2.00000 87 -11.1171 2.00000 88 -11.1143 2.00000 89 -11.1077 2.00000 90 -11.1027 2.00000 91 -11.1015 2.00000 92 -11.0942 2.00000 93 -11.0862 2.00000 94 -11.0829 2.00000 95 -9.3544 2.00000 96 -9.2071 2.00000 97 -9.1256 2.00000 98 -9.1097 2.00000 99 -9.0355 2.00000 100 -8.9888 2.00000 101 -8.9115 2.00000 102 -8.8035 2.00000 103 -8.4351 2.00000 104 -8.4323 2.00000 105 -8.2978 2.00000 106 -8.2869 2.00000 107 -7.7494 2.00000 108 -7.7303 2.00000 109 -7.7171 2.00000 110 -7.7145 2.00000 111 -7.6222 2.00000 112 -7.6185 2.00000 113 -7.5716 2.00000 114 -7.5407 2.00000 115 -7.5113 2.00000 116 -7.4741 2.00000 117 -7.4666 2.00000 118 -7.4351 2.00000 119 -7.4148 2.00000 120 -7.3987 2.00000 121 -7.3570 2.00000 122 -7.2986 2.00000 123 -7.2707 2.00000 124 -7.1677 2.00000 125 -7.0107 2.00000 126 -6.9394 2.00000 127 -6.8160 2.00000 128 -6.7935 2.00000 129 -6.7212 2.00000 130 -6.7135 2.00000 131 -6.6283 2.00000 132 -6.5512 2.00000 133 -6.5427 2.00000 134 -6.5047 2.00000 135 -6.4600 2.00000 136 -6.3967 2.00000 137 -6.3478 2.00000 138 -6.3235 2.00000 139 -6.3157 2.00000 140 -6.2855 2.00000 141 -6.2258 2.00000 142 -6.2115 2.00000 143 -6.1575 2.00000 144 -6.1478 2.00000 145 -6.0224 2.00000 146 -5.9421 2.00000 147 -5.7852 2.00000 148 -5.7821 2.00000 149 -5.5647 2.00000 150 -5.5166 2.00000 151 -5.4068 2.00000 152 -5.3099 2.00000 153 -5.3024 2.00000 154 -5.2102 2.00000 155 -4.9368 2.00000 156 -4.8917 2.00000 157 -4.7725 2.00000 158 -4.7507 2.00000 159 -4.6750 2.00000 160 -4.5181 2.00000 161 -4.5120 2.00000 162 -4.4603 2.00000 163 -4.4288 2.00000 164 -4.2567 2.00000 165 -4.2453 2.00000 166 -4.1718 2.00000 167 -4.0731 2.00000 168 -3.9712 2.00000 169 -3.8629 2.00000 170 -3.7979 2.00000 171 -3.6532 2.00000 172 -3.6443 2.00000 173 -3.5134 2.00000 174 -3.4818 2.00000 175 -3.4797 2.00000 176 -3.4666 2.00000 177 -3.4499 2.00000 178 -3.4250 2.00000 179 -3.4151 2.00000 180 -3.3687 2.00000 181 -3.1886 2.00000 182 -3.1813 2.00000 183 -3.1785 2.00000 184 -3.1742 2.00000 185 -3.1469 2.00000 186 -3.1212 2.00000 187 -3.1075 2.00000 188 -3.0927 2.00000 189 -3.0820 2.00000 190 -3.0719 2.00000 191 -3.0671 2.00000 192 -3.0356 2.00000 193 -3.0312 2.00000 194 -2.9935 2.00000 195 -2.9525 2.00000 196 -2.8910 2.00000 197 -2.8559 2.00000 198 -2.8138 2.00000 199 -2.7839 2.00000 200 -2.7753 2.00000 201 -2.6882 2.00000 202 -2.6877 2.00000 203 -2.6738 2.00000 204 -2.6479 2.00000 205 -2.6427 2.00000 206 -2.5874 2.00000 207 -2.5727 2.00000 208 -2.5424 2.00000 209 -2.4690 2.00000 210 -2.4377 2.00000 211 -2.4095 2.00000 212 -2.3593 2.00000 213 -2.2872 2.00000 214 -2.2619 2.00000 215 -2.2445 2.00000 216 -2.2179 2.00000 217 -2.1717 2.00000 218 -2.1629 2.00000 219 -2.0907 2.00000 220 -2.0522 2.00000 221 -2.0017 2.00000 222 -1.9672 2.00000 223 -1.8794 2.00000 224 -1.8148 2.00000 225 -1.8037 2.00000 226 -1.7905 2.00000 227 -1.7665 2.00000 228 -1.6848 2.00000 229 -1.6625 2.00000 230 -1.6177 2.00000 231 -1.5950 2.00000 232 -1.5927 2.00000 233 -1.5564 2.00000 234 -1.5563 2.00000 235 -1.5490 2.00000 236 -1.5299 2.00000 237 -1.4967 2.00000 238 -1.4692 2.00000 239 -1.3686 2.00000 240 -1.3428 2.00000 241 -1.3314 2.00000 242 -1.3092 2.00000 243 -1.2505 2.00000 244 -1.2251 2.00000 245 -1.1469 2.00000 246 -1.1215 2.00000 247 -1.0808 2.00000 248 -1.0688 2.00000 249 -1.0533 2.00000 250 -1.0407 2.00000 251 -1.0341 2.00000 252 -1.0330 2.00000 253 -1.0108 2.00000 254 -0.9706 2.00000 255 -0.9561 2.00000 256 -0.9495 2.00000 257 -0.9141 2.00000 258 -0.9084 2.00000 259 -0.9042 2.00000 260 -0.8920 2.00000 261 -0.8661 2.00000 262 -0.8358 2.00000 263 -0.8306 2.00000 264 -0.8177 2.00000 265 -0.8028 2.00000 266 -0.8001 2.00000 267 -0.7923 2.00000 268 -0.7892 2.00000 269 -0.7668 2.00000 270 -0.7367 2.00000 271 -0.7259 2.00000 272 -0.7109 2.00000 273 -0.6969 2.00000 274 -0.6823 2.00000 275 -0.6395 2.00000 276 -0.6052 2.00000 277 -0.5692 2.00000 278 -0.5408 2.00000 279 -0.4968 2.00000 280 -0.4909 2.00000 281 5.3020 0.00000 282 5.4001 0.00000 283 5.7624 0.00000 284 5.8650 0.00000 285 5.8749 0.00000 286 6.1391 0.00000 287 6.4975 0.00000 288 6.6109 0.00000 289 6.6539 0.00000 290 6.8496 0.00000 291 7.0856 0.00000 292 7.1394 0.00000 293 7.2167 0.00000 294 7.2783 0.00000 295 7.3189 0.00000 296 7.3235 0.00000 297 7.4255 0.00000 298 7.4569 0.00000 299 7.5061 0.00000 300 7.5348 0.00000 301 7.6502 0.00000 302 7.7254 0.00000 303 7.7612 0.00000 304 7.7677 0.00000 305 7.7710 0.00000 306 7.8901 0.00000 307 7.9113 0.00000 308 7.9202 0.00000 309 7.9427 0.00000 310 7.9736 0.00000 311 7.9889 0.00000 312 8.0650 0.00000 313 8.0790 0.00000 314 8.0846 0.00000 315 8.1170 0.00000 316 8.1606 0.00000 317 8.1780 0.00000 318 8.1829 0.00000 319 8.2455 0.00000 320 8.2530 0.00000 321 8.2543 0.00000 322 8.3126 0.00000 323 8.3286 0.00000 324 8.3382 0.00000 325 8.4245 0.00000 326 8.5499 0.00000 327 8.5785 0.00000 328 8.6137 0.00000 329 8.6256 0.00000 330 8.6439 0.00000 331 8.6972 0.00000 332 8.7134 0.00000 333 8.7462 0.00000 334 8.7583 0.00000 335 8.7639 0.00000 336 8.8000 0.00000 337 8.8159 0.00000 338 8.8375 0.00000 339 8.8416 0.00000 340 9.0195 0.00000 341 9.0251 0.00000 342 9.0272 0.00000 343 9.0571 0.00000 344 9.0826 0.00000 345 9.1539 0.00000 346 9.1800 0.00000 347 9.2060 0.00000 348 9.2124 0.00000 349 9.2152 0.00000 350 9.2354 0.00000 351 9.3165 0.00000 352 9.3242 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.728 0.167 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.167 -2.171 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.709 0.000 -0.000 -16.464 0.000 -0.000 -0.000 -0.001 0.000 -16.711 0.002 0.000 -16.466 0.002 -0.002 -0.003 -0.000 0.002 -16.710 -0.000 0.002 -16.465 0.000 0.000 -16.464 0.000 -0.000 -16.215 0.000 -0.000 -0.000 -0.001 0.000 -16.466 0.002 0.000 -16.217 0.002 -0.002 -0.003 -0.000 0.002 -16.465 -0.000 0.002 -16.216 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.002 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.000 -0.000 0.000 0.000 -0.003 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.008 -0.050 0.000 0.008 0.051 0.000 0.000 0.001 -0.001 0.000 -0.006 0.230 0.000 0.054 0.095 0.000 -0.048 -0.065 0.000 0.000 0.001 0.001 0.001 0.000 0.000 3.392 0.000 0.000 -1.369 0.000 0.000 0.047 0.009 0.000 0.000 0.000 -0.008 0.054 0.000 3.321 0.067 0.000 -1.329 -0.047 0.000 0.000 0.029 -0.012 -0.012 -0.050 0.095 0.000 0.067 3.379 0.000 -0.047 -1.367 0.000 0.000 -0.035 -0.021 0.009 0.000 0.000 -1.369 0.000 0.000 1.356 0.000 0.000 -0.036 -0.009 0.000 0.000 0.000 0.008 -0.048 0.000 -1.329 -0.047 0.000 1.347 0.027 0.000 0.000 -0.024 0.015 0.011 0.051 -0.065 0.000 -0.047 -1.367 0.000 0.027 1.365 0.000 0.000 0.028 0.019 -0.004 0.000 0.000 0.047 0.000 0.000 -0.036 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.029 -0.035 0.000 -0.024 0.028 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.012 -0.021 0.000 0.015 0.019 0.000 0.000 0.002 0.004 -0.000 0.000 0.001 0.000 -0.012 0.009 0.000 0.011 -0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2978851 Edisp (eV): -12.32275 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1153.78424 1153.78424 1153.78424 Ewald -5181.58000 -7874.42940 -7982.50421 0.00000 0.00000 322.64404 Hartree 5811.54413 4042.19854 4165.76483 -0.00001 -0.00000 263.31970 E(xc) -2508.02458 -2513.59849 -2513.76945 0.00014 0.00001 0.62522 Local -8833.22003 -4596.34585 -4614.97925 0.00174 0.00002 -592.99134 n-local -686.70246 -693.21644 -698.00675 -0.01251 -0.00071 -0.28764 augment 152.89835 166.47649 165.53582 0.00006 -0.00008 1.25170 Kinetic 10106.06562 10325.47058 10338.44067 0.06116 0.00573 5.17801 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.93213 -13.07954 -14.03164 -0.00000 0.00000 0.12989 ------------------------------------------------------------------------------------- Total 1.83314 -2.73987 0.23425 0.00000 0.00000 -0.13042 in kB 1.96248 -2.93319 0.25078 0.00000 0.00000 -0.13963 external pressure = -0.24 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1496.58 direct lattice vectors reciprocal lattice vectors 19.389453825 0.000000000 0.022264681 0.051569457 -0.060583732 0.004329492 9.694726912 8.253040649 0.011132341 0.000000000 0.121167463 0.000000000 -0.785097305 0.000000000 9.351453514 -0.000122781 0.000000000 0.106924940 length of vectors 19.389466608 12.731870789 9.384351901 0.079677738 0.121167463 0.106925010 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.145E+03 0.343E-05 0.525E+02 0.144E+03 0.501E-11 -.528E+02 0.124E+01 0.000E+00 0.243E+00 0.285E-02 -.879E-07 -.452E-03 0.145E+03 -.343E-05 -.525E+02 -.144E+03 -.465E-11 0.528E+02 -.124E+01 0.000E+00 -.243E+00 -.285E-02 0.879E-07 0.452E-03 -.143E+03 -.523E-05 0.654E+02 0.142E+03 0.125E-10 -.654E+02 0.105E+01 -.662E-23 -.102E-01 -.293E-02 0.132E-06 -.232E-02 0.143E+03 0.523E-05 -.654E+02 -.142E+03 -.108E-10 0.654E+02 -.105E+01 0.331E-23 0.102E-01 0.293E-02 -.132E-06 0.232E-02 -.338E+02 -.803E+02 -.655E+02 0.332E+02 0.796E+02 0.658E+02 0.551E+00 0.632E+00 -.216E+00 0.155E-03 -.313E-02 0.224E-02 0.338E+02 -.803E+02 0.655E+02 -.332E+02 0.796E+02 -.658E+02 -.551E+00 0.632E+00 0.216E+00 -.155E-03 -.313E-02 -.224E-02 0.338E+02 0.803E+02 0.655E+02 -.332E+02 -.796E+02 -.658E+02 -.551E+00 -.632E+00 0.216E+00 -.155E-03 0.313E-02 -.224E-02 -.338E+02 0.803E+02 -.655E+02 0.332E+02 -.796E+02 0.658E+02 0.551E+00 -.632E+00 -.216E+00 0.155E-03 0.313E-02 0.224E-02 -.609E-13 0.555E-13 -.291E-11 0.258E-12 -.152E-12 -.265E-12 0.207E-24 0.000E+00 0.000E+00 0.407E-12 0.117E-11 -.779E-13 -.278E-13 0.134E-12 0.429E-13 0.920E-13 0.158E-12 -.195E-12 0.258E-24 0.000E+00 0.000E+00 0.194E-12 0.272E-12 0.130E-13 -.573E-13 0.431E-14 -.280E-13 -.454E-12 -.140E-12 -.203E-12 0.123E-24 0.000E+00 0.000E+00 0.321E-12 0.484E-13 0.635E-12 -.664E-12 -.312E-12 0.213E-11 -.386E-13 0.385E-12 0.543E-12 -.129E-25 0.000E+00 0.517E-25 -.269E-12 -.435E-12 -.509E-12 0.144E+01 0.225E+01 -.551E+00 -.159E+01 -.192E+01 0.330E+00 0.179E+00 -.237E+00 0.251E+00 -.230E-03 -.100E-02 0.215E-03 -.144E+01 0.225E+01 0.551E+00 0.159E+01 -.192E+01 -.330E+00 -.179E+00 -.237E+00 -.251E+00 0.230E-03 -.100E-02 -.215E-03 -.144E+01 -.225E+01 0.551E+00 0.159E+01 0.192E+01 -.330E+00 -.179E+00 0.237E+00 -.251E+00 0.230E-03 0.100E-02 -.215E-03 0.144E+01 -.225E+01 -.551E+00 -.159E+01 0.192E+01 0.330E+00 0.179E+00 0.237E+00 0.251E+00 -.230E-03 0.100E-02 0.215E-03 -.488E+02 0.390E+00 -.215E+01 0.478E+02 -.190E+01 0.160E+01 0.999E+00 0.151E+01 0.525E+00 -.804E-03 -.867E-03 0.739E-04 0.488E+02 0.390E+00 0.215E+01 -.478E+02 -.190E+01 -.160E+01 -.999E+00 0.151E+01 -.525E+00 0.804E-03 -.867E-03 -.740E-04 0.488E+02 -.390E+00 0.215E+01 -.478E+02 0.190E+01 -.160E+01 -.999E+00 -.151E+01 -.525E+00 0.804E-03 0.867E-03 -.739E-04 -.488E+02 -.390E+00 -.215E+01 0.478E+02 0.190E+01 0.160E+01 0.999E+00 -.151E+01 0.525E+00 -.804E-03 0.867E-03 0.740E-04 0.524E+02 0.382E+01 0.464E+01 -.547E+02 -.277E+01 -.369E+01 0.240E+01 -.929E+00 -.106E+01 -.463E-03 -.157E-02 0.117E-02 -.524E+02 0.382E+01 -.464E+01 0.547E+02 -.277E+01 0.369E+01 -.240E+01 -.929E+00 0.106E+01 0.463E-03 -.157E-02 -.117E-02 -.524E+02 -.382E+01 -.464E+01 0.547E+02 0.277E+01 0.369E+01 -.240E+01 0.929E+00 0.106E+01 0.463E-03 0.157E-02 -.117E-02 0.524E+02 -.382E+01 0.464E+01 -.547E+02 0.277E+01 -.369E+01 0.240E+01 0.929E+00 -.106E+01 -.463E-03 0.157E-02 0.117E-02 0.532E+01 -.364E-05 -.547E+02 -.560E+01 0.102E-11 0.550E+02 0.291E+00 0.000E+00 -.284E+00 -.309E-02 0.131E-06 -.230E-03 -.532E+01 0.364E-05 0.547E+02 0.560E+01 -.524E-12 -.550E+02 -.291E+00 0.000E+00 0.284E+00 0.309E-02 -.131E-06 0.230E-03 0.300E+01 0.197E-05 0.726E+02 -.312E+01 -.148E-10 -.731E+02 0.153E+00 0.000E+00 0.586E+00 -.180E-02 0.213E-06 0.272E-03 -.300E+01 -.197E-05 -.726E+02 0.312E+01 0.150E-10 0.731E+02 -.153E+00 0.000E+00 -.586E+00 0.180E-02 -.213E-06 -.272E-03 0.126E+02 -.745E+02 0.331E+02 -.128E+02 0.747E+02 -.336E+02 0.157E+00 -.224E+00 0.419E+00 0.263E-02 -.148E-02 0.826E-03 -.126E+02 -.745E+02 -.331E+02 0.128E+02 0.747E+02 0.336E+02 -.157E+00 -.224E+00 -.419E+00 -.263E-02 -.148E-02 -.826E-03 -.126E+02 0.745E+02 -.331E+02 0.128E+02 -.747E+02 0.336E+02 -.157E+00 0.224E+00 -.419E+00 -.263E-02 0.148E-02 -.826E-03 0.126E+02 0.745E+02 0.331E+02 -.128E+02 -.747E+02 -.336E+02 0.157E+00 0.224E+00 0.419E+00 0.263E-02 0.148E-02 0.826E-03 0.174E+02 -.193E+03 0.114E+03 -.283E+02 0.227E+03 -.136E+03 0.109E+02 -.343E+02 0.215E+02 0.281E-02 -.486E-02 0.741E-03 -.174E+02 -.193E+03 -.114E+03 0.283E+02 0.227E+03 0.136E+03 -.109E+02 -.343E+02 -.215E+02 -.281E-02 -.486E-02 -.741E-03 -.174E+02 0.193E+03 -.114E+03 0.283E+02 -.227E+03 0.136E+03 -.109E+02 0.343E+02 -.215E+02 -.281E-02 0.486E-02 -.741E-03 0.174E+02 0.193E+03 0.114E+03 -.283E+02 -.227E+03 -.136E+03 0.109E+02 0.343E+02 0.215E+02 0.281E-02 0.486E-02 0.741E-03 0.122E+02 0.200E+03 0.120E+03 -.214E+02 -.235E+03 -.145E+03 0.928E+01 0.345E+02 0.250E+02 -.220E-03 -.162E-02 0.122E-02 -.122E+02 0.200E+03 -.120E+03 0.214E+02 -.235E+03 0.145E+03 -.928E+01 0.345E+02 -.250E+02 0.220E-03 -.162E-02 -.122E-02 -.122E+02 -.200E+03 -.120E+03 0.214E+02 0.235E+03 0.145E+03 -.928E+01 -.345E+02 -.250E+02 0.220E-03 0.162E-02 -.122E-02 0.122E+02 -.200E+03 0.120E+03 -.214E+02 0.235E+03 -.145E+03 0.928E+01 -.345E+02 0.250E+02 -.220E-03 0.162E-02 0.122E-02 0.302E+02 0.261E+02 -.219E+03 -.427E+02 -.299E+02 0.259E+03 0.125E+02 0.378E+01 -.396E+02 0.160E-02 -.199E-02 -.250E-02 -.302E+02 0.261E+02 0.219E+03 0.427E+02 -.299E+02 -.259E+03 -.125E+02 0.378E+01 0.396E+02 -.160E-02 -.199E-02 0.250E-02 -.302E+02 -.261E+02 0.219E+03 0.427E+02 0.299E+02 -.259E+03 -.125E+02 -.378E+01 0.396E+02 -.160E-02 0.199E-02 0.250E-02 0.302E+02 -.261E+02 -.219E+03 -.427E+02 0.299E+02 0.259E+03 0.125E+02 -.378E+01 -.396E+02 0.160E-02 0.199E-02 -.250E-02 -.826E+01 -.204E+03 0.895E+02 0.767E+00 0.240E+03 -.106E+03 0.751E+01 -.358E+02 0.163E+02 0.139E-02 -.262E-02 0.492E-03 0.826E+01 -.204E+03 -.895E+02 -.767E+00 0.240E+03 0.106E+03 -.751E+01 -.358E+02 -.163E+02 -.139E-02 -.262E-02 -.492E-03 0.826E+01 0.204E+03 -.895E+02 -.767E+00 -.240E+03 0.106E+03 -.751E+01 0.358E+02 -.163E+02 -.139E-02 0.262E-02 -.492E-03 -.826E+01 0.204E+03 0.895E+02 0.767E+00 -.240E+03 -.106E+03 0.751E+01 0.358E+02 0.163E+02 0.139E-02 0.262E-02 0.492E-03 0.106E+02 0.198E+03 0.100E+03 -.200E+02 -.232E+03 -.117E+03 0.949E+01 0.340E+02 0.166E+02 0.133E-02 0.187E-02 -.164E-03 -.106E+02 0.198E+03 -.100E+03 0.200E+02 -.232E+03 0.117E+03 -.949E+01 0.340E+02 -.166E+02 -.133E-02 0.187E-02 0.164E-03 -.106E+02 -.198E+03 -.100E+03 0.200E+02 0.232E+03 0.117E+03 -.949E+01 -.340E+02 -.166E+02 -.133E-02 -.187E-02 0.164E-03 0.106E+02 -.198E+03 0.100E+03 -.200E+02 0.232E+03 -.117E+03 0.949E+01 -.340E+02 0.166E+02 0.133E-02 -.187E-02 -.164E-03 0.217E+02 -.197E+02 -.207E+03 -.336E+02 0.238E+02 0.243E+03 0.120E+02 -.404E+01 -.368E+02 0.112E-02 -.206E-02 -.270E-02 -.217E+02 -.197E+02 0.207E+03 0.336E+02 0.238E+02 -.243E+03 -.120E+02 -.404E+01 0.368E+02 -.112E-02 -.206E-02 0.270E-02 -.217E+02 0.197E+02 0.207E+03 0.336E+02 -.238E+02 -.243E+03 -.120E+02 0.404E+01 0.368E+02 -.112E-02 0.206E-02 0.270E-02 0.217E+02 0.197E+02 -.207E+03 -.336E+02 -.238E+02 0.243E+03 0.120E+02 0.404E+01 -.368E+02 0.112E-02 0.206E-02 -.270E-02 -.244E+03 -.445E+02 -.114E+02 0.284E+03 0.505E+02 0.155E+02 -.403E+02 -.605E+01 -.403E+01 -.301E-02 -.860E-03 -.294E-03 0.244E+03 -.445E+02 0.114E+02 -.284E+03 0.505E+02 -.155E+02 0.403E+02 -.605E+01 0.403E+01 0.301E-02 -.860E-03 0.294E-03 0.244E+03 0.445E+02 0.114E+02 -.284E+03 -.505E+02 -.155E+02 0.403E+02 0.605E+01 0.403E+01 0.301E-02 0.860E-03 0.294E-03 -.244E+03 0.445E+02 -.114E+02 0.284E+03 -.505E+02 0.155E+02 -.403E+02 0.605E+01 -.403E+01 -.301E-02 0.860E-03 -.294E-03 -.274E+03 0.176E+02 0.459E+01 0.321E+03 -.187E+02 -.375E+01 -.470E+02 0.105E+01 -.852E+00 -.519E-02 0.158E-03 -.120E-02 0.274E+03 0.176E+02 -.459E+01 -.321E+03 -.187E+02 0.375E+01 0.470E+02 0.105E+01 0.852E+00 0.519E-02 0.159E-03 0.120E-02 0.274E+03 -.176E+02 -.459E+01 -.321E+03 0.187E+02 0.375E+01 0.470E+02 -.105E+01 0.852E+00 0.519E-02 -.158E-03 0.120E-02 -.274E+03 -.176E+02 0.459E+01 0.321E+03 0.187E+02 -.375E+01 -.470E+02 -.105E+01 -.852E+00 -.519E-02 -.159E-03 -.120E-02 -.606E+01 0.186E-05 -.992E+02 -.984E+01 -.725E-11 0.654E+02 0.158E+02 0.000E+00 0.339E+02 -.132E-02 -.211E-07 0.697E-03 0.606E+01 -.186E-05 0.992E+02 0.984E+01 0.791E-11 -.654E+02 -.158E+02 0.000E+00 -.339E+02 0.132E-02 0.211E-07 -.697E-03 0.973E+01 -.739E-05 -.928E+02 -.124E+02 -.816E-11 0.586E+02 0.269E+01 0.271E-19 0.341E+02 -.111E-02 -.933E-07 -.447E-02 -.973E+01 0.739E-05 0.928E+02 0.124E+02 0.728E-11 -.586E+02 -.269E+01 -.271E-19 -.341E+02 0.111E-02 0.933E-07 0.447E-02 0.304E+02 0.533E+02 -.216E+01 -.356E+02 -.192E+02 -.506E+01 0.522E+01 -.341E+02 0.734E+01 -.278E-02 -.311E-03 0.830E-03 -.304E+02 0.533E+02 0.216E+01 0.356E+02 -.192E+02 0.506E+01 -.522E+01 -.341E+02 -.734E+01 0.278E-02 -.311E-03 -.829E-03 -.304E+02 -.533E+02 0.216E+01 0.356E+02 0.192E+02 0.506E+01 -.522E+01 0.341E+02 -.734E+01 0.278E-02 0.311E-03 -.830E-03 0.304E+02 -.533E+02 -.216E+01 -.356E+02 0.192E+02 -.506E+01 0.522E+01 0.341E+02 0.734E+01 -.278E-02 0.311E-03 0.829E-03 -.460E+01 -.860E+02 0.136E+03 -.175E+02 0.680E+02 -.164E+03 0.222E+02 0.180E+02 0.289E+02 0.424E-03 -.288E-02 0.352E-02 0.460E+01 -.860E+02 -.136E+03 0.175E+02 0.680E+02 0.164E+03 -.222E+02 0.180E+02 -.289E+02 -.423E-03 -.288E-02 -.352E-02 0.460E+01 0.860E+02 -.136E+03 0.175E+02 -.680E+02 0.164E+03 -.222E+02 -.180E+02 -.289E+02 -.424E-03 0.288E-02 -.352E-02 -.460E+01 0.860E+02 0.136E+03 -.175E+02 -.680E+02 -.164E+03 0.222E+02 -.180E+02 0.289E+02 0.423E-03 0.288E-02 0.352E-02 -.260E+02 0.645E+02 0.128E+03 0.148E+02 -.343E+02 -.152E+03 0.112E+02 -.303E+02 0.241E+02 -.115E-02 -.934E-04 0.192E-02 0.260E+02 0.645E+02 -.128E+03 -.148E+02 -.343E+02 0.152E+03 -.112E+02 -.303E+02 -.241E+02 0.115E-02 -.924E-04 -.192E-02 0.260E+02 -.645E+02 -.128E+03 -.148E+02 0.343E+02 0.152E+03 -.112E+02 0.303E+02 -.241E+02 0.115E-02 0.934E-04 -.192E-02 -.260E+02 -.645E+02 0.128E+03 0.148E+02 0.343E+02 -.152E+03 0.112E+02 0.303E+02 0.241E+02 -.115E-02 0.924E-04 0.192E-02 -.193E+02 0.360E+02 -.364E+02 0.387E+02 -.135E+02 0.504E+02 -.193E+02 -.226E+02 -.140E+02 -.119E-02 0.527E-03 -.939E-03 0.193E+02 0.360E+02 0.364E+02 -.387E+02 -.135E+02 -.504E+02 0.193E+02 -.226E+02 0.140E+02 0.119E-02 0.527E-03 0.939E-03 0.193E+02 -.360E+02 0.364E+02 -.387E+02 0.135E+02 -.504E+02 0.193E+02 0.226E+02 0.140E+02 0.119E-02 -.527E-03 0.939E-03 -.193E+02 -.360E+02 -.364E+02 0.387E+02 0.135E+02 0.504E+02 -.193E+02 0.226E+02 -.140E+02 -.119E-02 -.527E-03 -.939E-03 0.180E+02 -.887E-05 -.516E+02 -.472E+02 -.191E-11 0.313E+02 0.291E+02 0.000E+00 0.203E+02 0.384E-02 -.975E-07 0.670E-03 -.180E+02 0.887E-05 0.516E+02 0.472E+02 0.204E-11 -.313E+02 -.291E+02 0.000E+00 -.203E+02 -.384E-02 0.975E-07 -.670E-03 -.739E+02 0.307E-05 -.318E+02 0.818E+02 -.768E-12 0.328E+02 -.776E+01 0.000E+00 -.102E+01 -.210E-03 -.645E-08 -.171E-03 0.739E+02 -.307E-05 0.318E+02 -.818E+02 0.899E-12 -.328E+02 0.776E+01 0.000E+00 0.102E+01 0.210E-03 0.645E-08 0.171E-03 0.277E+02 0.126E-05 -.911E+02 -.310E+02 -.160E-11 0.986E+02 0.347E+01 0.339E-20 -.751E+01 -.243E-03 -.906E-08 -.287E-03 -.277E+02 -.126E-05 0.911E+02 0.310E+02 0.172E-11 -.986E+02 -.347E+01 -.339E-20 0.751E+01 0.243E-03 0.906E-08 0.287E-03 -.497E+02 -.463E-05 -.381E+02 0.562E+02 -.110E-11 0.407E+02 -.642E+01 0.000E+00 -.259E+01 -.179E-03 -.273E-07 -.654E-03 0.497E+02 0.463E-05 0.381E+02 -.562E+02 0.971E-12 -.407E+02 0.642E+01 0.000E+00 0.259E+01 0.179E-03 0.273E-07 0.654E-03 0.544E+02 -.209E-05 -.833E+02 -.597E+02 -.148E-11 0.897E+02 0.541E+01 0.212E-21 -.639E+01 0.677E-04 0.921E-08 -.870E-03 -.544E+02 0.209E-05 0.833E+02 0.597E+02 0.131E-11 -.897E+02 -.541E+01 -.212E-21 0.639E+01 -.677E-04 -.921E-08 0.870E-03 -.383E+02 0.294E+02 -.449E+02 0.429E+02 -.316E+02 0.496E+02 -.468E+01 0.214E+01 -.471E+01 -.314E-03 0.362E-04 0.181E-03 0.383E+02 0.294E+02 0.449E+02 -.429E+02 -.316E+02 -.496E+02 0.468E+01 0.214E+01 0.471E+01 0.314E-03 0.362E-04 -.181E-03 0.383E+02 -.294E+02 0.449E+02 -.429E+02 0.316E+02 -.496E+02 0.468E+01 -.214E+01 0.471E+01 0.314E-03 -.362E-04 -.181E-03 -.383E+02 -.294E+02 -.449E+02 0.429E+02 0.316E+02 0.496E+02 -.468E+01 -.214E+01 -.471E+01 -.314E-03 -.362E-04 0.181E-03 0.431E+02 0.677E+02 0.219E+02 -.475E+02 -.740E+02 -.240E+02 0.439E+01 0.624E+01 0.216E+01 -.222E-03 0.635E-04 0.264E-03 -.431E+02 0.677E+02 -.219E+02 0.475E+02 -.740E+02 0.240E+02 -.439E+01 0.624E+01 -.216E+01 0.222E-03 0.634E-04 -.264E-03 -.431E+02 -.677E+02 -.219E+02 0.475E+02 0.740E+02 0.240E+02 -.439E+01 -.624E+01 -.216E+01 0.222E-03 -.635E-04 -.264E-03 0.431E+02 -.677E+02 0.219E+02 -.475E+02 0.740E+02 -.240E+02 0.439E+01 -.624E+01 0.216E+01 -.222E-03 -.634E-04 0.264E-03 -.707E+02 -.236E+02 0.203E+02 0.781E+02 0.244E+02 -.211E+02 -.744E+01 -.674E+00 0.747E+00 0.854E-03 -.491E-03 0.257E-03 0.707E+02 -.236E+02 -.203E+02 -.781E+02 0.244E+02 0.211E+02 0.744E+01 -.674E+00 -.747E+00 -.854E-03 -.491E-03 -.257E-03 0.707E+02 0.236E+02 -.203E+02 -.781E+02 -.244E+02 0.211E+02 0.744E+01 0.674E+00 -.747E+00 -.854E-03 0.491E-03 -.257E-03 -.707E+02 0.236E+02 0.203E+02 0.781E+02 -.244E+02 -.211E+02 -.744E+01 0.674E+00 0.747E+00 0.854E-03 0.491E-03 0.257E-03 0.140E+02 -.493E+02 -.249E+02 -.164E+02 0.540E+02 0.307E+02 0.257E+01 -.478E+01 -.592E+01 -.122E-04 -.355E-03 0.646E-03 -.140E+02 -.493E+02 0.249E+02 0.164E+02 0.540E+02 -.307E+02 -.257E+01 -.478E+01 0.592E+01 0.122E-04 -.355E-03 -.646E-03 -.140E+02 0.493E+02 0.249E+02 0.164E+02 -.540E+02 -.307E+02 -.257E+01 0.478E+01 0.592E+01 0.122E-04 0.355E-03 -.646E-03 0.140E+02 0.493E+02 -.249E+02 -.164E+02 -.540E+02 0.307E+02 0.257E+01 0.478E+01 -.592E+01 -.122E-04 0.355E-03 0.646E-03 -.690E+02 0.459E+02 0.224E+02 0.760E+02 -.499E+02 -.233E+02 -.702E+01 0.393E+01 0.819E+00 0.244E-03 -.491E-04 0.143E-03 0.690E+02 0.459E+02 -.224E+02 -.760E+02 -.499E+02 0.233E+02 0.702E+01 0.393E+01 -.819E+00 -.244E-03 -.493E-04 -.143E-03 0.690E+02 -.459E+02 -.224E+02 -.760E+02 0.499E+02 0.233E+02 0.702E+01 -.393E+01 -.819E+00 -.244E-03 0.491E-04 -.143E-03 -.690E+02 -.459E+02 0.224E+02 0.760E+02 0.499E+02 -.233E+02 -.702E+01 -.393E+01 0.819E+00 0.244E-03 0.493E-04 0.143E-03 0.339E+02 0.464E+02 -.175E+02 -.385E+02 -.507E+02 0.225E+02 0.465E+01 0.428E+01 -.497E+01 0.152E-03 0.132E-03 0.107E-03 -.339E+02 0.464E+02 0.175E+02 0.385E+02 -.507E+02 -.225E+02 -.465E+01 0.428E+01 0.497E+01 -.151E-03 0.131E-03 -.107E-03 -.339E+02 -.464E+02 0.175E+02 0.385E+02 0.507E+02 -.225E+02 -.465E+01 -.428E+01 0.497E+01 -.152E-03 -.132E-03 -.107E-03 0.339E+02 -.464E+02 -.175E+02 -.385E+02 0.507E+02 0.225E+02 0.465E+01 -.428E+01 -.497E+01 0.151E-03 -.131E-03 0.107E-03 -.583E+01 0.819E+02 -.240E+01 0.679E+01 -.896E+02 0.172E+01 -.101E+01 0.773E+01 0.681E+00 -.181E-03 -.269E-04 -.142E-03 0.583E+01 0.819E+02 0.240E+01 -.679E+01 -.896E+02 -.172E+01 0.101E+01 0.773E+01 -.681E+00 0.181E-03 -.269E-04 0.142E-03 0.583E+01 -.819E+02 0.240E+01 -.679E+01 0.896E+02 -.172E+01 0.101E+01 -.773E+01 -.681E+00 0.181E-03 0.269E-04 0.142E-03 -.583E+01 -.819E+02 -.240E+01 0.679E+01 0.896E+02 0.172E+01 -.101E+01 -.773E+01 0.681E+00 -.181E-03 0.269E-04 -.142E-03 0.424E+02 -.109E+02 0.192E+02 -.491E+02 0.125E+02 -.231E+02 0.659E+01 -.173E+01 0.385E+01 -.150E-03 0.717E-04 -.206E-03 -.424E+02 -.109E+02 -.192E+02 0.491E+02 0.125E+02 0.231E+02 -.659E+01 -.173E+01 -.385E+01 0.150E-03 0.717E-04 0.206E-03 -.424E+02 0.109E+02 -.192E+02 0.491E+02 -.125E+02 0.231E+02 -.659E+01 0.173E+01 -.385E+01 0.150E-03 -.717E-04 0.206E-03 0.424E+02 0.109E+02 0.192E+02 -.491E+02 -.125E+02 -.231E+02 0.659E+01 0.173E+01 0.385E+01 -.150E-03 -.717E-04 -.206E-03 -.598E+02 -.429E-05 0.205E+02 0.667E+02 -.991E-13 -.234E+02 -.692E+01 0.000E+00 0.292E+01 0.623E-03 0.248E-07 0.198E-04 0.598E+02 0.429E-05 -.205E+02 -.667E+02 0.108E-12 0.234E+02 0.692E+01 0.000E+00 -.292E+01 -.623E-03 -.248E-07 -.198E-04 0.524E+01 -.126E-05 -.786E+02 -.509E+01 -.319E-12 0.866E+02 -.178E+00 -.169E-20 -.807E+01 0.595E-03 -.153E-07 0.539E-03 -.524E+01 0.126E-05 0.786E+02 0.509E+01 0.113E-11 -.866E+02 0.178E+00 0.169E-20 0.807E+01 -.595E-03 0.153E-07 -.539E-03 ----------------------------------------------------------------------------------------------- -.364E-10 -.124E-09 0.115E-09 0.164E-12 0.216E-12 0.284E-13 -.426E-13 -.195E-13 -.711E-14 -.944E-11 0.327E-11 0.663E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.16671 0.00000 3.97333 0.029042 -0.000000 -0.012764 5.43765 0.00000 5.40038 -0.029042 -0.000000 0.012764 3.03790 0.00000 8.74452 -0.009875 -0.000000 -0.019322 15.56646 0.00000 0.62919 0.009875 -0.000000 0.019322 22.47805 5.07459 7.94320 0.011408 0.012362 -0.016488 15.51576 5.07459 1.45278 -0.011408 0.012362 0.016488 5.82103 3.17845 1.44165 -0.011408 -0.012362 0.016488 12.78333 3.17845 7.93207 0.011408 -0.012362 -0.016488 9.30218 0.00000 4.68686 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.45481 4.12652 4.68129 -0.000000 -0.000000 0.000000 14.14954 4.12652 4.69243 -0.000000 -0.000000 0.000000 19.17325 4.11412 2.33212 0.028499 0.098290 0.023134 18.82056 4.11412 7.06386 -0.028499 0.098290 -0.023134 9.12584 4.13892 7.05273 -0.028499 -0.098290 -0.023134 9.47852 4.13892 2.32099 0.028499 -0.098290 0.023134 20.88037 5.51488 4.85336 0.003807 0.000108 -0.038484 17.11344 5.51488 4.54262 -0.003807 0.000108 0.038484 7.41871 2.73816 4.53149 -0.003807 -0.000108 0.038484 11.18565 2.73816 4.84223 0.003807 -0.000108 -0.038484 16.67207 2.72109 9.22319 0.128202 0.111354 -0.105921 21.32174 2.72109 0.17279 -0.128202 0.111354 0.105921 11.62701 5.53195 0.16166 -0.128202 -0.111354 0.105921 6.97735 5.53195 9.21206 0.128202 -0.111354 -0.105921 3.83702 0.00000 2.59911 -0.009305 -0.000000 -0.036575 14.76733 0.00000 6.77461 0.009305 -0.000000 0.036575 2.09086 0.00000 5.73942 0.028460 -0.000000 -0.000663 16.51350 0.00000 3.63429 -0.028460 -0.000000 0.000663 22.72879 6.46935 1.32367 -0.015664 -0.035129 0.037351 15.26502 6.46935 8.07231 0.015664 -0.035129 -0.037351 5.57030 1.78369 8.06118 0.015664 0.035129 -0.037351 13.03406 1.78369 1.31254 -0.015664 0.035129 0.037351 20.06760 3.80245 8.62921 0.025615 -0.035781 -0.024395 17.92621 3.80245 0.76678 -0.025615 -0.035781 0.024395 8.23148 4.45060 0.75564 -0.025615 0.035781 0.024395 10.37288 4.45060 8.61807 0.025615 0.035781 -0.024395 20.46260 4.47018 3.90845 -0.000004 -0.005468 0.052261 17.53121 4.47018 5.48753 0.000004 -0.005468 -0.052261 7.83649 3.78286 5.47640 0.000004 0.005468 -0.052261 10.76787 3.78286 3.89732 -0.000004 0.005468 0.052261 20.32387 5.25951 6.20492 -0.061301 -0.039263 -0.012723 17.66994 5.25951 3.19106 0.061301 -0.039263 0.012723 7.97521 2.99353 3.17993 0.061301 0.039263 0.012723 10.62915 2.99353 6.19379 -0.061301 0.039263 -0.012723 20.45750 6.86321 4.37379 -0.050947 0.008994 0.054761 17.53631 6.86321 5.02219 0.050947 0.008994 -0.054761 7.84158 1.38983 5.01106 0.050947 -0.008994 -0.054761 10.76278 1.38983 4.36266 -0.050947 -0.008994 0.054761 20.02972 1.39807 9.04190 -0.032388 0.029954 0.020584 17.96409 1.39807 0.35408 0.032388 0.029954 -0.020584 8.26936 6.85497 0.34295 0.032388 -0.029954 -0.020584 10.33500 6.85497 9.03077 -0.032388 -0.029954 0.020584 20.78397 2.98490 1.55476 0.037363 -0.006891 -0.145361 17.20984 2.98490 7.84122 -0.037363 -0.006891 0.145361 7.51511 5.26814 7.83009 -0.037363 0.006891 0.145361 11.08925 5.26814 1.54363 0.037363 0.006891 -0.145361 22.36866 5.54933 4.96432 0.054871 -0.005869 -0.017302 15.62515 5.54933 4.43167 -0.054871 -0.005869 0.017302 5.93043 2.70371 4.42053 -0.054871 0.005869 0.017302 12.67393 2.70371 4.95318 0.054871 0.005869 -0.017302 3.40248 2.68856 0.17584 0.006257 0.013340 -0.003616 15.20188 2.68856 9.19788 -0.006257 0.013340 0.003616 24.89661 5.56448 9.20902 -0.006257 -0.013340 0.003616 13.09720 5.56448 0.18697 0.006257 -0.013340 -0.003616 0.64950 0.00000 2.14318 -0.089101 -0.000000 0.073386 17.95485 0.00000 7.23053 0.089101 -0.000000 -0.073386 9.59321 0.00000 6.77694 0.016729 -0.000000 -0.079991 9.01115 0.00000 2.59678 -0.016729 -0.000000 0.079991 3.58506 2.86253 6.11840 0.070226 0.010252 0.085347 15.01930 2.86253 3.25531 -0.070226 0.010252 -0.085347 24.71403 5.39051 3.26645 -0.070226 -0.010252 -0.085347 13.27978 5.39051 6.12954 0.070226 -0.010252 0.085347 19.73597 5.90581 1.49842 0.094811 -0.018378 0.145688 18.25784 5.90581 7.89756 -0.094811 -0.018378 -0.145688 8.56311 2.34723 7.88643 -0.094811 0.018378 -0.145688 10.04124 2.34723 1.48729 0.094811 0.018378 0.145688 19.25345 2.30140 6.20697 -0.072617 -0.097584 0.128773 18.74036 2.30140 3.18902 0.072617 -0.097584 -0.128773 9.04563 5.95164 3.17788 0.072617 0.097584 -0.128773 9.55873 5.95164 6.19583 -0.072617 0.097584 0.128773 3.52325 3.08135 3.20098 0.085206 -0.043832 0.002570 15.08111 3.08135 6.17274 -0.085206 -0.043832 -0.002570 24.77584 5.17169 6.18387 -0.085206 0.043832 -0.002570 13.21797 5.17169 3.21211 0.085206 0.043832 0.002570 11.92802 0.00000 7.89208 0.038937 -0.000000 0.020860 6.67634 0.00000 1.48164 -0.038937 -0.000000 -0.020860 1.62871 0.00000 2.29203 0.104472 -0.000000 -0.020917 16.97565 0.00000 7.08169 -0.104472 -0.000000 0.020917 0.24992 0.00000 3.03683 0.092093 -0.000000 -0.024495 18.35443 0.00000 6.33689 -0.092093 -0.000000 0.024495 10.52102 0.00000 7.17973 0.075946 -0.000000 0.057162 8.08334 0.00000 2.19398 -0.075946 -0.000000 -0.057162 8.97111 0.00000 7.52669 0.062398 -0.000000 -0.005677 9.63324 0.00000 1.84702 -0.062398 -0.000000 0.005677 4.25599 2.52730 6.79442 -0.125341 0.010235 -0.092031 14.34837 2.52730 2.57930 0.125341 0.010235 0.092031 24.04309 5.72574 2.59043 0.125341 -0.010235 0.092031 13.95072 5.72574 6.80555 -0.125341 -0.010235 -0.092031 3.05328 2.07492 5.85903 -0.008521 0.007139 0.003307 15.55108 2.07492 3.51469 0.008521 0.007139 -0.003307 25.24580 6.17812 3.52582 0.008521 -0.007139 -0.003307 12.74801 6.17812 5.87016 -0.008521 -0.007139 0.003307 20.72420 6.01015 1.42600 -0.112607 0.056167 -0.012026 17.26961 6.01015 7.96998 0.112607 0.056167 0.012026 7.57488 2.24289 7.95885 0.112607 -0.056167 0.012026 11.02948 2.24289 1.41487 -0.112607 -0.056167 -0.012026 19.44918 6.50018 2.22824 0.119540 -0.083149 -0.066929 18.54463 6.50018 7.16775 -0.119540 -0.083149 0.066929 8.84990 1.75286 7.15662 -0.119540 0.083149 0.066929 9.75446 1.75286 2.21710 0.119540 0.083149 -0.066929 20.10213 1.81562 6.12809 0.017412 -0.004636 -0.049632 17.89168 1.81562 3.26789 -0.017412 -0.004636 0.049632 8.19695 6.43742 3.25676 -0.017412 0.004636 0.049632 10.40741 6.43742 6.11696 0.017412 0.004636 -0.049632 18.70473 1.75856 6.81816 0.112022 -0.018010 -0.028147 19.28908 1.75856 2.57782 -0.112022 -0.018010 0.028147 9.59436 6.49448 2.56669 -0.112022 0.018010 0.028147 9.01000 6.49448 6.80703 0.112022 0.018010 -0.028147 3.64187 2.10516 3.10815 -0.022916 0.036573 0.007858 14.96248 2.10516 6.26557 0.022916 0.036573 -0.007858 24.65721 6.14789 6.27670 0.022916 -0.036573 -0.007858 13.33660 6.14789 3.11928 -0.022916 -0.036573 0.007858 22.07743 3.28327 2.73132 -0.019763 -0.055472 0.004888 15.91638 3.28327 6.66467 0.019763 -0.055472 -0.004888 6.22165 4.96977 6.65353 0.019763 0.055472 -0.004888 12.38271 4.96977 2.72019 -0.019763 0.055472 0.004888 12.85348 0.00000 7.53050 -0.022481 -0.000000 0.021560 5.75087 0.00000 1.84322 0.022481 -0.000000 -0.021560 11.97718 0.00000 8.87429 -0.024879 -0.000000 -0.072652 6.62718 0.00000 0.49942 0.024879 -0.000000 0.072652 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0439614245 eV energy without entropy= -688.0439614245 energy(sigma->0) = -688.04396142 d Force = 0.9653891E-03[ 0.342E-03, 0.159E-02] d Energy = 0.6937273E-03 0.272E-03 d Force =-0.3636497E+00[-0.367E+00,-0.361E+00] d Ewald =-0.2725066E+01 0.236E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1481348E-01 (-0.1916036E+00) number of electron 559.9999958 magnetization augmentation part 35.1616531 magnetization free energy = -0.675736026890E+03 energy without entropy= -0.675736026890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2572935E-02 (-0.4668539E-02) number of electron 559.9999958 magnetization augmentation part 35.1485976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0771 1.0771 free energy = -0.675738599824E+03 energy without entropy= -0.675738599824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5311352E-03 (-0.1242776E-03) number of electron 559.9999958 magnetization augmentation part 35.1477588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 1.0992 1.8423 free energy = -0.675738068689E+03 energy without entropy= -0.675738068689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1088217E-03 (-0.7490749E-04) number of electron 559.9999958 magnetization augmentation part 35.1503497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4001 2.2083 0.9960 0.9960 free energy = -0.675737959867E+03 energy without entropy= -0.675737959867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2548622E-06 (-0.1230274E-04) number of electron 559.9999958 magnetization augmentation part 35.1506418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3832 2.3054 0.8889 1.1693 1.1693 free energy = -0.675737960122E+03 energy without entropy= -0.675737960122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.4926034E-05 (-0.2286823E-05) number of electron 559.9999958 magnetization augmentation part 35.1506418 magnetization free energy = -0.675737955196E+03 energy without entropy= -0.675737955196E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1963 2 -35.1963 3 -34.9323 4 -34.9323 5 -34.8656 6 -34.8656 7 -34.8656 8 -34.8656 9 -39.1222 10 -39.3899 11 -38.8392 12 -38.8392 13 -38.7439 14 -38.7439 15 -38.7439 16 -38.7439 17 -94.8832 18 -94.8832 19 -94.8832 20 -94.8832 21 -94.7364 22 -94.7364 23 -94.7364 24 -94.7364 25 -93.7533 26 -93.7533 27 -93.4296 28 -93.4296 29 -93.2136 30 -93.2136 31 -93.2136 32 -93.2136 33 -74.2959 34 -74.2959 35 -74.2959 36 -74.2959 37 -74.3603 38 -74.3603 39 -74.3603 40 -74.3603 41 -74.4238 42 -74.4238 43 -74.4238 44 -74.4238 45 -74.5070 46 -74.5070 47 -74.5070 48 -74.5070 49 -74.4243 50 -74.4243 51 -74.4243 52 -74.4243 53 -74.4360 54 -74.4360 55 -74.4360 56 -74.4360 57 -74.4599 58 -74.4599 59 -74.4599 60 -74.4599 61 -74.0701 62 -74.0701 63 -74.0701 64 -74.0701 65 -75.9092 66 -75.9092 67 -75.4921 68 -75.4921 69 -75.0910 70 -75.0910 71 -75.0910 72 -75.0910 73 -74.6212 74 -74.6212 75 -74.6212 76 -74.6212 77 -74.9566 78 -74.9566 79 -74.9566 80 -74.9566 81 -74.9549 82 -74.9549 83 -74.9549 84 -74.9549 85 -75.1353 86 -75.1353 87 -39.0293 88 -39.0293 89 -39.7535 90 -39.7535 91 -38.2037 92 -38.2037 93 -39.6036 94 -39.6036 95 -38.1714 96 -38.1715 97 -38.1714 98 -38.1715 99 -38.7396 100 -38.7396 101 -38.7396 102 -38.7396 103 -37.9429 104 -37.9430 105 -37.9429 106 -37.9430 107 -38.4794 108 -38.4794 109 -38.4794 110 -38.4794 111 -38.5970 112 -38.5971 113 -38.5970 114 -38.5971 115 -38.7029 116 -38.7029 117 -38.7029 118 -38.7029 119 -38.5301 120 -38.5301 121 -38.5301 122 -38.5301 123 -38.1731 124 -38.1731 125 -38.1731 126 -38.1731 127 -38.5784 128 -38.5784 129 -38.7278 130 -38.7278 E-fermi : -0.2492 XC(G=0): -8.6352 alpha+bet : -7.8690 Fermi energy: -0.2492191007 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9241 2.00000 2 -27.9241 2.00000 3 -27.6754 2.00000 4 -27.6753 2.00000 5 -27.6041 2.00000 6 -27.6040 2.00000 7 -27.5967 2.00000 8 -27.5967 2.00000 9 -23.3549 2.00000 10 -23.3445 2.00000 11 -23.2868 2.00000 12 -23.2835 2.00000 13 -23.1789 2.00000 14 -23.1720 2.00000 15 -23.1195 2.00000 16 -23.1134 2.00000 17 -20.6150 2.00000 18 -20.6051 2.00000 19 -20.3374 2.00000 20 -20.3209 2.00000 21 -19.8031 2.00000 22 -19.8000 2.00000 23 -19.7554 2.00000 24 -19.7313 2.00000 25 -19.7022 2.00000 26 -19.6924 2.00000 27 -19.6850 2.00000 28 -19.6754 2.00000 29 -19.6591 2.00000 30 -19.6582 2.00000 31 -19.6403 2.00000 32 -19.6070 2.00000 33 -19.5799 2.00000 34 -19.5667 2.00000 35 -19.4147 2.00000 36 -19.4128 2.00000 37 -19.3183 2.00000 38 -19.3128 2.00000 39 -19.1759 2.00000 40 -19.1389 2.00000 41 -19.1163 2.00000 42 -19.1065 2.00000 43 -19.0940 2.00000 44 -19.0686 2.00000 45 -19.0665 2.00000 46 -19.0597 2.00000 47 -19.0493 2.00000 48 -19.0212 2.00000 49 -19.0155 2.00000 50 -19.0017 2.00000 51 -18.9990 2.00000 52 -18.9769 2.00000 53 -18.9678 2.00000 54 -18.9485 2.00000 55 -18.9108 2.00000 56 -18.8954 2.00000 57 -18.8816 2.00000 58 -18.8789 2.00000 59 -18.8679 2.00000 60 -18.8477 2.00000 61 -18.8133 2.00000 62 -18.7973 2.00000 63 -13.3859 2.00000 64 -13.3850 2.00000 65 -12.9827 2.00000 66 -12.9790 2.00000 67 -12.9630 2.00000 68 -12.9609 2.00000 69 -12.8368 2.00000 70 -12.8367 2.00000 71 -11.4568 2.00000 72 -11.4568 2.00000 73 -11.4321 2.00000 74 -11.4291 2.00000 75 -11.3970 2.00000 76 -11.3967 2.00000 77 -11.2151 2.00000 78 -11.2090 2.00000 79 -11.2064 2.00000 80 -11.2047 2.00000 81 -11.1901 2.00000 82 -11.1856 2.00000 83 -11.1832 2.00000 84 -11.1720 2.00000 85 -11.1484 2.00000 86 -11.1468 2.00000 87 -11.1179 2.00000 88 -11.1161 2.00000 89 -11.1057 2.00000 90 -11.1049 2.00000 91 -11.1028 2.00000 92 -11.0948 2.00000 93 -11.0869 2.00000 94 -11.0844 2.00000 95 -9.4518 2.00000 96 -9.2659 2.00000 97 -9.2264 2.00000 98 -9.1168 2.00000 99 -9.0397 2.00000 100 -8.8478 2.00000 101 -8.8112 2.00000 102 -8.6995 2.00000 103 -8.4290 2.00000 104 -8.4092 2.00000 105 -8.2790 2.00000 106 -8.2489 2.00000 107 -7.8003 2.00000 108 -7.7441 2.00000 109 -7.7299 2.00000 110 -7.7094 2.00000 111 -7.6349 2.00000 112 -7.6316 2.00000 113 -7.5791 2.00000 114 -7.5428 2.00000 115 -7.5023 2.00000 116 -7.4994 2.00000 117 -7.4880 2.00000 118 -7.4843 2.00000 119 -7.4835 2.00000 120 -7.4044 2.00000 121 -7.3404 2.00000 122 -7.2821 2.00000 123 -7.2792 2.00000 124 -7.1923 2.00000 125 -6.9824 2.00000 126 -6.9519 2.00000 127 -6.8982 2.00000 128 -6.8954 2.00000 129 -6.7405 2.00000 130 -6.6960 2.00000 131 -6.5834 2.00000 132 -6.5697 2.00000 133 -6.5651 2.00000 134 -6.5487 2.00000 135 -6.5275 2.00000 136 -6.4086 2.00000 137 -6.3883 2.00000 138 -6.3283 2.00000 139 -6.2549 2.00000 140 -6.2353 2.00000 141 -6.2024 2.00000 142 -6.1850 2.00000 143 -6.1422 2.00000 144 -6.1335 2.00000 145 -6.0050 2.00000 146 -5.9835 2.00000 147 -5.8167 2.00000 148 -5.7589 2.00000 149 -5.5639 2.00000 150 -5.5628 2.00000 151 -5.3874 2.00000 152 -5.3191 2.00000 153 -5.2796 2.00000 154 -5.2717 2.00000 155 -4.9340 2.00000 156 -4.8615 2.00000 157 -4.8499 2.00000 158 -4.6800 2.00000 159 -4.6557 2.00000 160 -4.5733 2.00000 161 -4.5536 2.00000 162 -4.4354 2.00000 163 -4.4207 2.00000 164 -4.2689 2.00000 165 -4.2360 2.00000 166 -4.1632 2.00000 167 -4.0607 2.00000 168 -4.0135 2.00000 169 -3.9142 2.00000 170 -3.7190 2.00000 171 -3.6469 2.00000 172 -3.6205 2.00000 173 -3.5125 2.00000 174 -3.5112 2.00000 175 -3.5003 2.00000 176 -3.4714 2.00000 177 -3.4694 2.00000 178 -3.3875 2.00000 179 -3.3765 2.00000 180 -3.3439 2.00000 181 -3.3279 2.00000 182 -3.2688 2.00000 183 -3.2470 2.00000 184 -3.2303 2.00000 185 -3.2099 2.00000 186 -3.1863 2.00000 187 -3.1481 2.00000 188 -3.1141 2.00000 189 -3.0898 2.00000 190 -3.0404 2.00000 191 -3.0062 2.00000 192 -3.0037 2.00000 193 -2.9941 2.00000 194 -2.9870 2.00000 195 -2.9351 2.00000 196 -2.9012 2.00000 197 -2.8830 2.00000 198 -2.8419 2.00000 199 -2.8047 2.00000 200 -2.7801 2.00000 201 -2.7581 2.00000 202 -2.6596 2.00000 203 -2.6340 2.00000 204 -2.6172 2.00000 205 -2.5837 2.00000 206 -2.5707 2.00000 207 -2.5427 2.00000 208 -2.4871 2.00000 209 -2.4383 2.00000 210 -2.4273 2.00000 211 -2.4186 2.00000 212 -2.3155 2.00000 213 -2.2940 2.00000 214 -2.2847 2.00000 215 -2.2825 2.00000 216 -2.2639 2.00000 217 -2.2616 2.00000 218 -2.1612 2.00000 219 -2.1051 2.00000 220 -2.0576 2.00000 221 -2.0430 2.00000 222 -2.0347 2.00000 223 -2.0233 2.00000 224 -1.7900 2.00000 225 -1.7821 2.00000 226 -1.7804 2.00000 227 -1.7716 2.00000 228 -1.7060 2.00000 229 -1.6413 2.00000 230 -1.6209 2.00000 231 -1.6084 2.00000 232 -1.5766 2.00000 233 -1.5543 2.00000 234 -1.5454 2.00000 235 -1.5058 2.00000 236 -1.4703 2.00000 237 -1.4702 2.00000 238 -1.4081 2.00000 239 -1.3548 2.00000 240 -1.3383 2.00000 241 -1.3338 2.00000 242 -1.3139 2.00000 243 -1.2434 2.00000 244 -1.2061 2.00000 245 -1.2037 2.00000 246 -1.1351 2.00000 247 -1.1096 2.00000 248 -1.1087 2.00000 249 -1.0796 2.00000 250 -1.0484 2.00000 251 -1.0314 2.00000 252 -1.0060 2.00000 253 -1.0044 2.00000 254 -0.9785 2.00000 255 -0.9693 2.00000 256 -0.9535 2.00000 257 -0.9115 2.00000 258 -0.8987 2.00000 259 -0.8934 2.00000 260 -0.8906 2.00000 261 -0.8844 2.00000 262 -0.8733 2.00000 263 -0.8423 2.00000 264 -0.8156 2.00000 265 -0.7815 2.00000 266 -0.7710 2.00000 267 -0.7649 2.00000 268 -0.7548 2.00000 269 -0.7284 2.00000 270 -0.7198 2.00000 271 -0.7153 2.00000 272 -0.7126 2.00000 273 -0.6904 2.00000 274 -0.6677 2.00000 275 -0.5981 2.00000 276 -0.5916 2.00000 277 -0.5890 2.00000 278 -0.5721 2.00000 279 -0.5009 2.00000 280 -0.4829 2.00000 281 4.5362 0.00000 282 5.4604 0.00000 283 5.8175 0.00000 284 6.1908 0.00000 285 6.2563 0.00000 286 6.4739 0.00000 287 6.5590 0.00000 288 6.6525 0.00000 289 6.6588 0.00000 290 6.6782 0.00000 291 7.0407 0.00000 292 7.0582 0.00000 293 7.0657 0.00000 294 7.1919 0.00000 295 7.2630 0.00000 296 7.3333 0.00000 297 7.4159 0.00000 298 7.4385 0.00000 299 7.5411 0.00000 300 7.5893 0.00000 301 7.6436 0.00000 302 7.7048 0.00000 303 7.7089 0.00000 304 7.7856 0.00000 305 7.8014 0.00000 306 7.8330 0.00000 307 7.9274 0.00000 308 7.9453 0.00000 309 7.9530 0.00000 310 7.9626 0.00000 311 8.0139 0.00000 312 8.0898 0.00000 313 8.0900 0.00000 314 8.0904 0.00000 315 8.1652 0.00000 316 8.1923 0.00000 317 8.2301 0.00000 318 8.2304 0.00000 319 8.2532 0.00000 320 8.2675 0.00000 321 8.2851 0.00000 322 8.2962 0.00000 323 8.3940 0.00000 324 8.4262 0.00000 325 8.4401 0.00000 326 8.4549 0.00000 327 8.5117 0.00000 328 8.5192 0.00000 329 8.5242 0.00000 330 8.6524 0.00000 331 8.6962 0.00000 332 8.6981 0.00000 333 8.7238 0.00000 334 8.7527 0.00000 335 8.7832 0.00000 336 8.8397 0.00000 337 8.8431 0.00000 338 8.9081 0.00000 339 8.9127 0.00000 340 8.9467 0.00000 341 8.9499 0.00000 342 8.9504 0.00000 343 9.0180 0.00000 344 9.0202 0.00000 345 9.0705 0.00000 346 9.0824 0.00000 347 9.1032 0.00000 348 9.1681 0.00000 349 9.2110 0.00000 350 9.2232 0.00000 351 9.2240 0.00000 352 9.2359 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9241 2.00000 2 -27.9241 2.00000 3 -27.6753 2.00000 4 -27.6753 2.00000 5 -27.6040 2.00000 6 -27.6040 2.00000 7 -27.5967 2.00000 8 -27.5967 2.00000 9 -23.3540 2.00000 10 -23.3454 2.00000 11 -23.2877 2.00000 12 -23.2825 2.00000 13 -23.1796 2.00000 14 -23.1714 2.00000 15 -23.1188 2.00000 16 -23.1141 2.00000 17 -20.6151 2.00000 18 -20.6051 2.00000 19 -20.3374 2.00000 20 -20.3211 2.00000 21 -19.8021 2.00000 22 -19.8014 2.00000 23 -19.7509 2.00000 24 -19.7361 2.00000 25 -19.7036 2.00000 26 -19.6972 2.00000 27 -19.6782 2.00000 28 -19.6703 2.00000 29 -19.6602 2.00000 30 -19.6593 2.00000 31 -19.6341 2.00000 32 -19.6234 2.00000 33 -19.5720 2.00000 34 -19.5675 2.00000 35 -19.4135 2.00000 36 -19.4131 2.00000 37 -19.3167 2.00000 38 -19.3143 2.00000 39 -19.1756 2.00000 40 -19.1441 2.00000 41 -19.1186 2.00000 42 -19.1032 2.00000 43 -19.0857 2.00000 44 -19.0820 2.00000 45 -19.0589 2.00000 46 -19.0523 2.00000 47 -19.0512 2.00000 48 -19.0302 2.00000 49 -19.0160 2.00000 50 -18.9981 2.00000 51 -18.9937 2.00000 52 -18.9811 2.00000 53 -18.9684 2.00000 54 -18.9472 2.00000 55 -18.9100 2.00000 56 -18.8985 2.00000 57 -18.8795 2.00000 58 -18.8792 2.00000 59 -18.8671 2.00000 60 -18.8483 2.00000 61 -18.8141 2.00000 62 -18.7969 2.00000 63 -13.3856 2.00000 64 -13.3853 2.00000 65 -12.9817 2.00000 66 -12.9802 2.00000 67 -12.9623 2.00000 68 -12.9615 2.00000 69 -12.8372 2.00000 70 -12.8360 2.00000 71 -11.4572 2.00000 72 -11.4566 2.00000 73 -11.4311 2.00000 74 -11.4300 2.00000 75 -11.3970 2.00000 76 -11.3967 2.00000 77 -11.2126 2.00000 78 -11.2123 2.00000 79 -11.2063 2.00000 80 -11.2063 2.00000 81 -11.1869 2.00000 82 -11.1857 2.00000 83 -11.1794 2.00000 84 -11.1782 2.00000 85 -11.1471 2.00000 86 -11.1470 2.00000 87 -11.1174 2.00000 88 -11.1173 2.00000 89 -11.1059 2.00000 90 -11.1051 2.00000 91 -11.0993 2.00000 92 -11.0989 2.00000 93 -11.0852 2.00000 94 -11.0851 2.00000 95 -9.4186 2.00000 96 -9.3442 2.00000 97 -9.1887 2.00000 98 -9.1170 2.00000 99 -8.9837 2.00000 100 -8.9126 2.00000 101 -8.7721 2.00000 102 -8.7277 2.00000 103 -8.4292 2.00000 104 -8.4095 2.00000 105 -8.2772 2.00000 106 -8.2468 2.00000 107 -7.7950 2.00000 108 -7.7429 2.00000 109 -7.7349 2.00000 110 -7.7136 2.00000 111 -7.6304 2.00000 112 -7.6130 2.00000 113 -7.5839 2.00000 114 -7.5496 2.00000 115 -7.5076 2.00000 116 -7.5030 2.00000 117 -7.4912 2.00000 118 -7.4677 2.00000 119 -7.4467 2.00000 120 -7.4242 2.00000 121 -7.3551 2.00000 122 -7.3013 2.00000 123 -7.2646 2.00000 124 -7.1957 2.00000 125 -7.0002 2.00000 126 -6.9546 2.00000 127 -6.9210 2.00000 128 -6.9165 2.00000 129 -6.6566 2.00000 130 -6.6537 2.00000 131 -6.6441 2.00000 132 -6.6199 2.00000 133 -6.5376 2.00000 134 -6.5363 2.00000 135 -6.4731 2.00000 136 -6.4217 2.00000 137 -6.3946 2.00000 138 -6.3771 2.00000 139 -6.2413 2.00000 140 -6.2358 2.00000 141 -6.2021 2.00000 142 -6.1903 2.00000 143 -6.1351 2.00000 144 -6.1348 2.00000 145 -6.0146 2.00000 146 -5.9725 2.00000 147 -5.8056 2.00000 148 -5.7705 2.00000 149 -5.5610 2.00000 150 -5.5561 2.00000 151 -5.3885 2.00000 152 -5.3123 2.00000 153 -5.2871 2.00000 154 -5.2804 2.00000 155 -4.8905 2.00000 156 -4.8886 2.00000 157 -4.8169 2.00000 158 -4.7350 2.00000 159 -4.6622 2.00000 160 -4.5533 2.00000 161 -4.5335 2.00000 162 -4.4501 2.00000 163 -4.4326 2.00000 164 -4.2497 2.00000 165 -4.2443 2.00000 166 -4.1760 2.00000 167 -4.0534 2.00000 168 -4.0216 2.00000 169 -3.9241 2.00000 170 -3.7283 2.00000 171 -3.6179 2.00000 172 -3.5861 2.00000 173 -3.5493 2.00000 174 -3.5493 2.00000 175 -3.4850 2.00000 176 -3.4739 2.00000 177 -3.4371 2.00000 178 -3.4224 2.00000 179 -3.3824 2.00000 180 -3.3789 2.00000 181 -3.2969 2.00000 182 -3.2724 2.00000 183 -3.2251 2.00000 184 -3.2095 2.00000 185 -3.1786 2.00000 186 -3.1702 2.00000 187 -3.1513 2.00000 188 -3.1356 2.00000 189 -3.0921 2.00000 190 -3.0840 2.00000 191 -3.0191 2.00000 192 -2.9992 2.00000 193 -2.9799 2.00000 194 -2.9639 2.00000 195 -2.9296 2.00000 196 -2.9152 2.00000 197 -2.9011 2.00000 198 -2.8807 2.00000 199 -2.8191 2.00000 200 -2.7693 2.00000 201 -2.7014 2.00000 202 -2.6960 2.00000 203 -2.6138 2.00000 204 -2.6122 2.00000 205 -2.5825 2.00000 206 -2.5758 2.00000 207 -2.5039 2.00000 208 -2.4867 2.00000 209 -2.4528 2.00000 210 -2.4221 2.00000 211 -2.3416 2.00000 212 -2.3312 2.00000 213 -2.3197 2.00000 214 -2.2984 2.00000 215 -2.2882 2.00000 216 -2.2800 2.00000 217 -2.2166 2.00000 218 -2.2046 2.00000 219 -2.0996 2.00000 220 -2.0703 2.00000 221 -2.0527 2.00000 222 -2.0442 2.00000 223 -1.9773 2.00000 224 -1.8167 2.00000 225 -1.8003 2.00000 226 -1.7698 2.00000 227 -1.7447 2.00000 228 -1.7347 2.00000 229 -1.6231 2.00000 230 -1.6178 2.00000 231 -1.5887 2.00000 232 -1.5838 2.00000 233 -1.5803 2.00000 234 -1.5325 2.00000 235 -1.4984 2.00000 236 -1.4856 2.00000 237 -1.4663 2.00000 238 -1.4216 2.00000 239 -1.3530 2.00000 240 -1.3422 2.00000 241 -1.3278 2.00000 242 -1.3155 2.00000 243 -1.2425 2.00000 244 -1.2390 2.00000 245 -1.1891 2.00000 246 -1.1385 2.00000 247 -1.1088 2.00000 248 -1.0975 2.00000 249 -1.0541 2.00000 250 -1.0390 2.00000 251 -1.0328 2.00000 252 -1.0164 2.00000 253 -1.0112 2.00000 254 -0.9898 2.00000 255 -0.9649 2.00000 256 -0.9601 2.00000 257 -0.9257 2.00000 258 -0.9015 2.00000 259 -0.9002 2.00000 260 -0.8882 2.00000 261 -0.8711 2.00000 262 -0.8584 2.00000 263 -0.8130 2.00000 264 -0.7973 2.00000 265 -0.7854 2.00000 266 -0.7794 2.00000 267 -0.7671 2.00000 268 -0.7613 2.00000 269 -0.7394 2.00000 270 -0.7319 2.00000 271 -0.7173 2.00000 272 -0.7082 2.00000 273 -0.6886 2.00000 274 -0.6827 2.00000 275 -0.6231 2.00000 276 -0.5933 2.00000 277 -0.5847 2.00000 278 -0.5378 2.00000 279 -0.5096 2.00000 280 -0.4904 2.00000 281 4.8704 0.00000 282 4.9939 0.00000 283 5.9032 0.00000 284 6.0507 0.00000 285 6.2895 0.00000 286 6.3901 0.00000 287 6.5099 0.00000 288 6.6641 0.00000 289 6.7262 0.00000 290 6.9368 0.00000 291 6.9741 0.00000 292 7.0465 0.00000 293 7.1993 0.00000 294 7.2334 0.00000 295 7.3224 0.00000 296 7.3340 0.00000 297 7.3832 0.00000 298 7.5032 0.00000 299 7.5325 0.00000 300 7.5946 0.00000 301 7.6086 0.00000 302 7.6684 0.00000 303 7.7213 0.00000 304 7.7712 0.00000 305 7.7886 0.00000 306 7.8045 0.00000 307 7.8575 0.00000 308 7.9071 0.00000 309 7.9674 0.00000 310 7.9706 0.00000 311 7.9907 0.00000 312 8.0412 0.00000 313 8.0746 0.00000 314 8.1387 0.00000 315 8.1446 0.00000 316 8.1707 0.00000 317 8.1871 0.00000 318 8.2217 0.00000 319 8.2454 0.00000 320 8.2475 0.00000 321 8.3168 0.00000 322 8.3261 0.00000 323 8.3983 0.00000 324 8.4375 0.00000 325 8.4474 0.00000 326 8.5094 0.00000 327 8.5361 0.00000 328 8.5756 0.00000 329 8.5890 0.00000 330 8.6327 0.00000 331 8.6542 0.00000 332 8.7069 0.00000 333 8.7251 0.00000 334 8.7616 0.00000 335 8.7801 0.00000 336 8.7916 0.00000 337 8.8431 0.00000 338 8.8689 0.00000 339 8.8812 0.00000 340 8.9026 0.00000 341 8.9158 0.00000 342 8.9514 0.00000 343 8.9658 0.00000 344 9.0471 0.00000 345 9.0907 0.00000 346 9.1052 0.00000 347 9.1212 0.00000 348 9.1640 0.00000 349 9.2080 0.00000 350 9.2349 0.00000 351 9.2750 0.00000 352 9.2795 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9241 2.00000 2 -27.9241 2.00000 3 -27.6753 2.00000 4 -27.6753 2.00000 5 -27.6041 2.00000 6 -27.6040 2.00000 7 -27.5967 2.00000 8 -27.5967 2.00000 9 -23.3531 2.00000 10 -23.3463 2.00000 11 -23.2889 2.00000 12 -23.2815 2.00000 13 -23.1802 2.00000 14 -23.1707 2.00000 15 -23.1182 2.00000 16 -23.1148 2.00000 17 -20.6151 2.00000 18 -20.6051 2.00000 19 -20.3373 2.00000 20 -20.3211 2.00000 21 -19.8028 2.00000 22 -19.8011 2.00000 23 -19.7457 2.00000 24 -19.7408 2.00000 25 -19.7092 2.00000 26 -19.6967 2.00000 27 -19.6729 2.00000 28 -19.6705 2.00000 29 -19.6606 2.00000 30 -19.6531 2.00000 31 -19.6397 2.00000 32 -19.6248 2.00000 33 -19.5772 2.00000 34 -19.5614 2.00000 35 -19.4136 2.00000 36 -19.4133 2.00000 37 -19.3158 2.00000 38 -19.3152 2.00000 39 -19.1753 2.00000 40 -19.1485 2.00000 41 -19.1223 2.00000 42 -19.0968 2.00000 43 -19.0882 2.00000 44 -19.0724 2.00000 45 -19.0601 2.00000 46 -19.0583 2.00000 47 -19.0492 2.00000 48 -19.0331 2.00000 49 -19.0104 2.00000 50 -18.9987 2.00000 51 -18.9973 2.00000 52 -18.9770 2.00000 53 -18.9752 2.00000 54 -18.9454 2.00000 55 -18.9063 2.00000 56 -18.9003 2.00000 57 -18.8817 2.00000 58 -18.8781 2.00000 59 -18.8661 2.00000 60 -18.8491 2.00000 61 -18.8149 2.00000 62 -18.7964 2.00000 63 -13.3862 2.00000 64 -13.3847 2.00000 65 -12.9832 2.00000 66 -12.9788 2.00000 67 -12.9630 2.00000 68 -12.9605 2.00000 69 -12.8378 2.00000 70 -12.8353 2.00000 71 -11.4576 2.00000 72 -11.4564 2.00000 73 -11.4309 2.00000 74 -11.4302 2.00000 75 -11.3969 2.00000 76 -11.3968 2.00000 77 -11.2145 2.00000 78 -11.2090 2.00000 79 -11.2068 2.00000 80 -11.2044 2.00000 81 -11.1918 2.00000 82 -11.1853 2.00000 83 -11.1826 2.00000 84 -11.1730 2.00000 85 -11.1497 2.00000 86 -11.1463 2.00000 87 -11.1183 2.00000 88 -11.1156 2.00000 89 -11.1072 2.00000 90 -11.1037 2.00000 91 -11.1035 2.00000 92 -11.0940 2.00000 93 -11.0869 2.00000 94 -11.0844 2.00000 95 -9.4547 2.00000 96 -9.2520 2.00000 97 -9.2031 2.00000 98 -9.0779 2.00000 99 -9.0722 2.00000 100 -8.9014 2.00000 101 -8.8657 2.00000 102 -8.6256 2.00000 103 -8.4292 2.00000 104 -8.4148 2.00000 105 -8.2782 2.00000 106 -8.2472 2.00000 107 -7.7928 2.00000 108 -7.7473 2.00000 109 -7.7260 2.00000 110 -7.7242 2.00000 111 -7.6327 2.00000 112 -7.5816 2.00000 113 -7.5703 2.00000 114 -7.5621 2.00000 115 -7.5349 2.00000 116 -7.5034 2.00000 117 -7.4843 2.00000 118 -7.4796 2.00000 119 -7.4338 2.00000 120 -7.4182 2.00000 121 -7.3673 2.00000 122 -7.3188 2.00000 123 -7.2816 2.00000 124 -7.1938 2.00000 125 -6.9930 2.00000 126 -6.9275 2.00000 127 -6.9231 2.00000 128 -6.8794 2.00000 129 -6.7490 2.00000 130 -6.7112 2.00000 131 -6.5865 2.00000 132 -6.5628 2.00000 133 -6.5617 2.00000 134 -6.4876 2.00000 135 -6.4734 2.00000 136 -6.4203 2.00000 137 -6.4152 2.00000 138 -6.3932 2.00000 139 -6.2641 2.00000 140 -6.2189 2.00000 141 -6.1988 2.00000 142 -6.1777 2.00000 143 -6.1474 2.00000 144 -6.1284 2.00000 145 -6.0277 2.00000 146 -5.9569 2.00000 147 -5.7959 2.00000 148 -5.7828 2.00000 149 -5.5599 2.00000 150 -5.5487 2.00000 151 -5.3884 2.00000 152 -5.3386 2.00000 153 -5.3113 2.00000 154 -5.2325 2.00000 155 -4.9130 2.00000 156 -4.8667 2.00000 157 -4.7661 2.00000 158 -4.7625 2.00000 159 -4.6997 2.00000 160 -4.5246 2.00000 161 -4.5216 2.00000 162 -4.5124 2.00000 163 -4.4037 2.00000 164 -4.2495 2.00000 165 -4.2378 2.00000 166 -4.1934 2.00000 167 -4.0580 2.00000 168 -4.0083 2.00000 169 -3.9283 2.00000 170 -3.7119 2.00000 171 -3.6358 2.00000 172 -3.6247 2.00000 173 -3.5742 2.00000 174 -3.5076 2.00000 175 -3.4942 2.00000 176 -3.4579 2.00000 177 -3.4358 2.00000 178 -3.4306 2.00000 179 -3.4083 2.00000 180 -3.3597 2.00000 181 -3.2903 2.00000 182 -3.2729 2.00000 183 -3.2348 2.00000 184 -3.2201 2.00000 185 -3.2122 2.00000 186 -3.1247 2.00000 187 -3.1247 2.00000 188 -3.1184 2.00000 189 -3.0934 2.00000 190 -3.0930 2.00000 191 -3.0000 2.00000 192 -2.9979 2.00000 193 -2.9961 2.00000 194 -2.9361 2.00000 195 -2.9229 2.00000 196 -2.9220 2.00000 197 -2.9078 2.00000 198 -2.8919 2.00000 199 -2.7868 2.00000 200 -2.7707 2.00000 201 -2.7055 2.00000 202 -2.6274 2.00000 203 -2.6240 2.00000 204 -2.6159 2.00000 205 -2.5946 2.00000 206 -2.5870 2.00000 207 -2.5742 2.00000 208 -2.4634 2.00000 209 -2.4543 2.00000 210 -2.4139 2.00000 211 -2.3657 2.00000 212 -2.3486 2.00000 213 -2.3262 2.00000 214 -2.2828 2.00000 215 -2.2738 2.00000 216 -2.2636 2.00000 217 -2.2306 2.00000 218 -2.1921 2.00000 219 -2.1240 2.00000 220 -2.0610 2.00000 221 -2.0447 2.00000 222 -2.0283 2.00000 223 -2.0083 2.00000 224 -1.8200 2.00000 225 -1.7979 2.00000 226 -1.7906 2.00000 227 -1.7355 2.00000 228 -1.7167 2.00000 229 -1.6426 2.00000 230 -1.6044 2.00000 231 -1.6023 2.00000 232 -1.5795 2.00000 233 -1.5403 2.00000 234 -1.5219 2.00000 235 -1.5198 2.00000 236 -1.5017 2.00000 237 -1.4619 2.00000 238 -1.4174 2.00000 239 -1.3597 2.00000 240 -1.3477 2.00000 241 -1.3287 2.00000 242 -1.3102 2.00000 243 -1.2981 2.00000 244 -1.2232 2.00000 245 -1.2012 2.00000 246 -1.1272 2.00000 247 -1.0924 2.00000 248 -1.0882 2.00000 249 -1.0596 2.00000 250 -1.0315 2.00000 251 -1.0258 2.00000 252 -1.0216 2.00000 253 -1.0027 2.00000 254 -0.9987 2.00000 255 -0.9636 2.00000 256 -0.9328 2.00000 257 -0.9171 2.00000 258 -0.9128 2.00000 259 -0.9012 2.00000 260 -0.8821 2.00000 261 -0.8454 2.00000 262 -0.8323 2.00000 263 -0.8318 2.00000 264 -0.8244 2.00000 265 -0.8086 2.00000 266 -0.7828 2.00000 267 -0.7795 2.00000 268 -0.7794 2.00000 269 -0.7339 2.00000 270 -0.7333 2.00000 271 -0.7098 2.00000 272 -0.6948 2.00000 273 -0.6929 2.00000 274 -0.6846 2.00000 275 -0.6190 2.00000 276 -0.6110 2.00000 277 -0.5835 2.00000 278 -0.5433 2.00000 279 -0.4949 2.00000 280 -0.4863 2.00000 281 5.0203 0.00000 282 5.2034 0.00000 283 5.2967 0.00000 284 6.0682 0.00000 285 6.2583 0.00000 286 6.4721 0.00000 287 6.5864 0.00000 288 6.6563 0.00000 289 6.7861 0.00000 290 6.8080 0.00000 291 7.0803 0.00000 292 7.1098 0.00000 293 7.2080 0.00000 294 7.2423 0.00000 295 7.3407 0.00000 296 7.4176 0.00000 297 7.5077 0.00000 298 7.5145 0.00000 299 7.5315 0.00000 300 7.5848 0.00000 301 7.5891 0.00000 302 7.6790 0.00000 303 7.7478 0.00000 304 7.7919 0.00000 305 7.7952 0.00000 306 7.8109 0.00000 307 7.8222 0.00000 308 7.8987 0.00000 309 7.9103 0.00000 310 7.9375 0.00000 311 7.9748 0.00000 312 8.0006 0.00000 313 8.0726 0.00000 314 8.0888 0.00000 315 8.1002 0.00000 316 8.1858 0.00000 317 8.2476 0.00000 318 8.2490 0.00000 319 8.2620 0.00000 320 8.2821 0.00000 321 8.3057 0.00000 322 8.3714 0.00000 323 8.3853 0.00000 324 8.4309 0.00000 325 8.4359 0.00000 326 8.4828 0.00000 327 8.5043 0.00000 328 8.5511 0.00000 329 8.5935 0.00000 330 8.6066 0.00000 331 8.6243 0.00000 332 8.6784 0.00000 333 8.7430 0.00000 334 8.7448 0.00000 335 8.7471 0.00000 336 8.8022 0.00000 337 8.8223 0.00000 338 8.8297 0.00000 339 8.8345 0.00000 340 8.9380 0.00000 341 8.9430 0.00000 342 8.9872 0.00000 343 9.0181 0.00000 344 9.0190 0.00000 345 9.0235 0.00000 346 9.0545 0.00000 347 9.1067 0.00000 348 9.2016 0.00000 349 9.2456 0.00000 350 9.2501 0.00000 351 9.2786 0.00000 352 9.3039 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9241 2.00000 2 -27.9241 2.00000 3 -27.6754 2.00000 4 -27.6753 2.00000 5 -27.6040 2.00000 6 -27.6040 2.00000 7 -27.5968 2.00000 8 -27.5967 2.00000 9 -23.3545 2.00000 10 -23.3440 2.00000 11 -23.2865 2.00000 12 -23.2833 2.00000 13 -23.1793 2.00000 14 -23.1724 2.00000 15 -23.1196 2.00000 16 -23.1136 2.00000 17 -20.6102 2.00000 18 -20.6099 2.00000 19 -20.3323 2.00000 20 -20.3262 2.00000 21 -19.8077 2.00000 22 -19.7988 2.00000 23 -19.7830 2.00000 24 -19.7042 2.00000 25 -19.7017 2.00000 26 -19.6918 2.00000 27 -19.6888 2.00000 28 -19.6633 2.00000 29 -19.6596 2.00000 30 -19.6533 2.00000 31 -19.6324 2.00000 32 -19.6183 2.00000 33 -19.5739 2.00000 34 -19.5711 2.00000 35 -19.4568 2.00000 36 -19.3642 2.00000 37 -19.3474 2.00000 38 -19.2802 2.00000 39 -19.1692 2.00000 40 -19.1380 2.00000 41 -19.1167 2.00000 42 -19.1102 2.00000 43 -19.0882 2.00000 44 -19.0693 2.00000 45 -19.0681 2.00000 46 -19.0671 2.00000 47 -19.0539 2.00000 48 -19.0279 2.00000 49 -19.0194 2.00000 50 -19.0035 2.00000 51 -18.9939 2.00000 52 -18.9771 2.00000 53 -18.9695 2.00000 54 -18.9471 2.00000 55 -18.9098 2.00000 56 -18.9012 2.00000 57 -18.8833 2.00000 58 -18.8776 2.00000 59 -18.8670 2.00000 60 -18.8462 2.00000 61 -18.8128 2.00000 62 -18.7969 2.00000 63 -13.3895 2.00000 64 -13.3895 2.00000 65 -12.9831 2.00000 66 -12.9792 2.00000 67 -12.9545 2.00000 68 -12.9545 2.00000 69 -12.8375 2.00000 70 -12.8355 2.00000 71 -11.4589 2.00000 72 -11.4577 2.00000 73 -11.4317 2.00000 74 -11.4299 2.00000 75 -11.4017 2.00000 76 -11.4011 2.00000 77 -11.2145 2.00000 78 -11.2072 2.00000 79 -11.2059 2.00000 80 -11.2022 2.00000 81 -11.1898 2.00000 82 -11.1854 2.00000 83 -11.1842 2.00000 84 -11.1728 2.00000 85 -11.1484 2.00000 86 -11.1467 2.00000 87 -11.1176 2.00000 88 -11.1156 2.00000 89 -11.1074 2.00000 90 -11.1045 2.00000 91 -11.1021 2.00000 92 -11.0957 2.00000 93 -11.0870 2.00000 94 -11.0841 2.00000 95 -9.3538 2.00000 96 -9.2342 2.00000 97 -9.1489 2.00000 98 -9.1244 2.00000 99 -8.9936 2.00000 100 -8.9673 2.00000 101 -8.9175 2.00000 102 -8.8161 2.00000 103 -8.4216 2.00000 104 -8.4185 2.00000 105 -8.2709 2.00000 106 -8.2638 2.00000 107 -7.7714 2.00000 108 -7.7553 2.00000 109 -7.7327 2.00000 110 -7.7307 2.00000 111 -7.6324 2.00000 112 -7.6061 2.00000 113 -7.5746 2.00000 114 -7.5290 2.00000 115 -7.5077 2.00000 116 -7.5007 2.00000 117 -7.4970 2.00000 118 -7.4595 2.00000 119 -7.4505 2.00000 120 -7.4140 2.00000 121 -7.3435 2.00000 122 -7.2916 2.00000 123 -7.2810 2.00000 124 -7.1936 2.00000 125 -6.9930 2.00000 126 -6.9790 2.00000 127 -6.8577 2.00000 128 -6.8222 2.00000 129 -6.7192 2.00000 130 -6.7022 2.00000 131 -6.6070 2.00000 132 -6.5709 2.00000 133 -6.5422 2.00000 134 -6.4783 2.00000 135 -6.4687 2.00000 136 -6.3960 2.00000 137 -6.3574 2.00000 138 -6.3402 2.00000 139 -6.3201 2.00000 140 -6.3081 2.00000 141 -6.2841 2.00000 142 -6.1693 2.00000 143 -6.1604 2.00000 144 -6.1499 2.00000 145 -5.9892 2.00000 146 -5.9843 2.00000 147 -5.8163 2.00000 148 -5.7470 2.00000 149 -5.5797 2.00000 150 -5.5621 2.00000 151 -5.3992 2.00000 152 -5.3034 2.00000 153 -5.2484 2.00000 154 -5.2405 2.00000 155 -4.9519 2.00000 156 -4.8745 2.00000 157 -4.8265 2.00000 158 -4.6937 2.00000 159 -4.6691 2.00000 160 -4.6004 2.00000 161 -4.5241 2.00000 162 -4.4464 2.00000 163 -4.4044 2.00000 164 -4.2521 2.00000 165 -4.2360 2.00000 166 -4.1849 2.00000 167 -4.0687 2.00000 168 -3.9854 2.00000 169 -3.8872 2.00000 170 -3.8122 2.00000 171 -3.6449 2.00000 172 -3.5797 2.00000 173 -3.5576 2.00000 174 -3.5520 2.00000 175 -3.5049 2.00000 176 -3.4383 2.00000 177 -3.4332 2.00000 178 -3.4242 2.00000 179 -3.4169 2.00000 180 -3.3641 2.00000 181 -3.2199 2.00000 182 -3.2089 2.00000 183 -3.1857 2.00000 184 -3.1800 2.00000 185 -3.1790 2.00000 186 -3.1435 2.00000 187 -3.1271 2.00000 188 -3.1172 2.00000 189 -3.0854 2.00000 190 -3.0810 2.00000 191 -3.0754 2.00000 192 -3.0156 2.00000 193 -3.0136 2.00000 194 -2.9763 2.00000 195 -2.9314 2.00000 196 -2.8920 2.00000 197 -2.8556 2.00000 198 -2.8453 2.00000 199 -2.8448 2.00000 200 -2.7779 2.00000 201 -2.7167 2.00000 202 -2.6875 2.00000 203 -2.6545 2.00000 204 -2.6522 2.00000 205 -2.6101 2.00000 206 -2.5839 2.00000 207 -2.5588 2.00000 208 -2.5399 2.00000 209 -2.4645 2.00000 210 -2.4481 2.00000 211 -2.4343 2.00000 212 -2.3986 2.00000 213 -2.2799 2.00000 214 -2.2512 2.00000 215 -2.2453 2.00000 216 -2.2068 2.00000 217 -2.2063 2.00000 218 -2.1460 2.00000 219 -2.0926 2.00000 220 -2.0617 2.00000 221 -1.9961 2.00000 222 -1.9773 2.00000 223 -1.8786 2.00000 224 -1.8075 2.00000 225 -1.7980 2.00000 226 -1.7835 2.00000 227 -1.7765 2.00000 228 -1.6991 2.00000 229 -1.6514 2.00000 230 -1.6426 2.00000 231 -1.6084 2.00000 232 -1.5943 2.00000 233 -1.5800 2.00000 234 -1.5557 2.00000 235 -1.5510 2.00000 236 -1.5495 2.00000 237 -1.5035 2.00000 238 -1.4608 2.00000 239 -1.3636 2.00000 240 -1.3259 2.00000 241 -1.3174 2.00000 242 -1.3130 2.00000 243 -1.2147 2.00000 244 -1.1985 2.00000 245 -1.1480 2.00000 246 -1.1216 2.00000 247 -1.1122 2.00000 248 -1.1023 2.00000 249 -1.0852 2.00000 250 -1.0408 2.00000 251 -1.0356 2.00000 252 -1.0279 2.00000 253 -0.9946 2.00000 254 -0.9836 2.00000 255 -0.9684 2.00000 256 -0.9534 2.00000 257 -0.9334 2.00000 258 -0.9106 2.00000 259 -0.9026 2.00000 260 -0.8871 2.00000 261 -0.8810 2.00000 262 -0.8332 2.00000 263 -0.8189 2.00000 264 -0.8155 2.00000 265 -0.8125 2.00000 266 -0.8023 2.00000 267 -0.7895 2.00000 268 -0.7862 2.00000 269 -0.7556 2.00000 270 -0.7501 2.00000 271 -0.7474 2.00000 272 -0.7231 2.00000 273 -0.7050 2.00000 274 -0.6393 2.00000 275 -0.6023 2.00000 276 -0.5884 2.00000 277 -0.5835 2.00000 278 -0.5676 2.00000 279 -0.4981 2.00000 280 -0.4758 2.00000 281 5.0949 0.00000 282 5.2105 0.00000 283 5.9276 0.00000 284 6.0489 0.00000 285 6.1326 0.00000 286 6.1969 0.00000 287 6.6097 0.00000 288 6.6798 0.00000 289 6.7504 0.00000 290 6.9278 0.00000 291 6.9368 0.00000 292 7.0235 0.00000 293 7.0387 0.00000 294 7.0825 0.00000 295 7.3064 0.00000 296 7.3312 0.00000 297 7.3696 0.00000 298 7.4995 0.00000 299 7.5067 0.00000 300 7.5502 0.00000 301 7.5742 0.00000 302 7.6074 0.00000 303 7.6831 0.00000 304 7.7462 0.00000 305 7.7695 0.00000 306 7.7695 0.00000 307 7.8582 0.00000 308 7.8858 0.00000 309 7.9549 0.00000 310 7.9947 0.00000 311 8.0360 0.00000 312 8.0378 0.00000 313 8.0620 0.00000 314 8.0889 0.00000 315 8.0942 0.00000 316 8.1543 0.00000 317 8.1621 0.00000 318 8.2037 0.00000 319 8.2641 0.00000 320 8.3497 0.00000 321 8.3663 0.00000 322 8.3853 0.00000 323 8.4295 0.00000 324 8.4797 0.00000 325 8.5199 0.00000 326 8.5536 0.00000 327 8.5551 0.00000 328 8.5649 0.00000 329 8.5776 0.00000 330 8.6848 0.00000 331 8.6949 0.00000 332 8.7201 0.00000 333 8.7381 0.00000 334 8.7497 0.00000 335 8.8323 0.00000 336 8.8431 0.00000 337 8.8631 0.00000 338 8.8804 0.00000 339 8.9113 0.00000 340 8.9232 0.00000 341 8.9815 0.00000 342 8.9885 0.00000 343 8.9938 0.00000 344 9.0959 0.00000 345 9.1055 0.00000 346 9.1265 0.00000 347 9.1603 0.00000 348 9.1608 0.00000 349 9.1943 0.00000 350 9.2349 0.00000 351 9.3074 0.00000 352 9.3160 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9241 2.00000 2 -27.9241 2.00000 3 -27.6753 2.00000 4 -27.6753 2.00000 5 -27.6040 2.00000 6 -27.6040 2.00000 7 -27.5967 2.00000 8 -27.5967 2.00000 9 -23.3536 2.00000 10 -23.3450 2.00000 11 -23.2876 2.00000 12 -23.2823 2.00000 13 -23.1801 2.00000 14 -23.1718 2.00000 15 -23.1191 2.00000 16 -23.1143 2.00000 17 -20.6104 2.00000 18 -20.6101 2.00000 19 -20.3325 2.00000 20 -20.3264 2.00000 21 -19.8111 2.00000 22 -19.8035 2.00000 23 -19.7672 2.00000 24 -19.7156 2.00000 25 -19.7058 2.00000 26 -19.6962 2.00000 27 -19.6813 2.00000 28 -19.6611 2.00000 29 -19.6605 2.00000 30 -19.6478 2.00000 31 -19.6316 2.00000 32 -19.6244 2.00000 33 -19.5724 2.00000 34 -19.5713 2.00000 35 -19.4555 2.00000 36 -19.3655 2.00000 37 -19.3481 2.00000 38 -19.2784 2.00000 39 -19.1695 2.00000 40 -19.1433 2.00000 41 -19.1193 2.00000 42 -19.1062 2.00000 43 -19.0842 2.00000 44 -19.0696 2.00000 45 -19.0692 2.00000 46 -19.0690 2.00000 47 -19.0508 2.00000 48 -19.0290 2.00000 49 -19.0167 2.00000 50 -19.0078 2.00000 51 -18.9909 2.00000 52 -18.9775 2.00000 53 -18.9734 2.00000 54 -18.9448 2.00000 55 -18.9114 2.00000 56 -18.8998 2.00000 57 -18.8804 2.00000 58 -18.8797 2.00000 59 -18.8666 2.00000 60 -18.8479 2.00000 61 -18.8134 2.00000 62 -18.7965 2.00000 63 -13.3899 2.00000 64 -13.3892 2.00000 65 -12.9813 2.00000 66 -12.9812 2.00000 67 -12.9548 2.00000 68 -12.9539 2.00000 69 -12.8366 2.00000 70 -12.8362 2.00000 71 -11.4587 2.00000 72 -11.4582 2.00000 73 -11.4313 2.00000 74 -11.4302 2.00000 75 -11.4016 2.00000 76 -11.4011 2.00000 77 -11.2121 2.00000 78 -11.2117 2.00000 79 -11.2038 2.00000 80 -11.2037 2.00000 81 -11.1875 2.00000 82 -11.1864 2.00000 83 -11.1799 2.00000 84 -11.1786 2.00000 85 -11.1471 2.00000 86 -11.1469 2.00000 87 -11.1172 2.00000 88 -11.1169 2.00000 89 -11.1060 2.00000 90 -11.1056 2.00000 91 -11.0993 2.00000 92 -11.0991 2.00000 93 -11.0853 2.00000 94 -11.0850 2.00000 95 -9.3590 2.00000 96 -9.2144 2.00000 97 -9.1504 2.00000 98 -9.1279 2.00000 99 -8.9879 2.00000 100 -8.9708 2.00000 101 -8.9370 2.00000 102 -8.8082 2.00000 103 -8.4218 2.00000 104 -8.4192 2.00000 105 -8.2705 2.00000 106 -8.2620 2.00000 107 -7.7654 2.00000 108 -7.7565 2.00000 109 -7.7316 2.00000 110 -7.7295 2.00000 111 -7.6332 2.00000 112 -7.6186 2.00000 113 -7.5768 2.00000 114 -7.5287 2.00000 115 -7.5260 2.00000 116 -7.4811 2.00000 117 -7.4735 2.00000 118 -7.4696 2.00000 119 -7.4294 2.00000 120 -7.4268 2.00000 121 -7.3552 2.00000 122 -7.2946 2.00000 123 -7.2915 2.00000 124 -7.1786 2.00000 125 -7.0380 2.00000 126 -6.9665 2.00000 127 -6.8550 2.00000 128 -6.8247 2.00000 129 -6.6895 2.00000 130 -6.6413 2.00000 131 -6.6297 2.00000 132 -6.6264 2.00000 133 -6.5061 2.00000 134 -6.5035 2.00000 135 -6.4807 2.00000 136 -6.4070 2.00000 137 -6.3453 2.00000 138 -6.3441 2.00000 139 -6.3354 2.00000 140 -6.2949 2.00000 141 -6.2335 2.00000 142 -6.1848 2.00000 143 -6.1723 2.00000 144 -6.1594 2.00000 145 -6.0036 2.00000 146 -5.9695 2.00000 147 -5.7957 2.00000 148 -5.7658 2.00000 149 -5.5788 2.00000 150 -5.5436 2.00000 151 -5.3992 2.00000 152 -5.3045 2.00000 153 -5.2665 2.00000 154 -5.2439 2.00000 155 -4.9160 2.00000 156 -4.9158 2.00000 157 -4.7965 2.00000 158 -4.7242 2.00000 159 -4.6790 2.00000 160 -4.5581 2.00000 161 -4.5209 2.00000 162 -4.4582 2.00000 163 -4.4206 2.00000 164 -4.2570 2.00000 165 -4.2268 2.00000 166 -4.2013 2.00000 167 -4.0654 2.00000 168 -3.9893 2.00000 169 -3.8791 2.00000 170 -3.8192 2.00000 171 -3.6466 2.00000 172 -3.5931 2.00000 173 -3.5903 2.00000 174 -3.4932 2.00000 175 -3.4844 2.00000 176 -3.4717 2.00000 177 -3.4301 2.00000 178 -3.4240 2.00000 179 -3.4118 2.00000 180 -3.3675 2.00000 181 -3.2234 2.00000 182 -3.2042 2.00000 183 -3.1829 2.00000 184 -3.1681 2.00000 185 -3.1507 2.00000 186 -3.1304 2.00000 187 -3.1296 2.00000 188 -3.1229 2.00000 189 -3.0995 2.00000 190 -3.0920 2.00000 191 -3.0882 2.00000 192 -3.0378 2.00000 193 -3.0357 2.00000 194 -2.9394 2.00000 195 -2.9010 2.00000 196 -2.8956 2.00000 197 -2.8677 2.00000 198 -2.8358 2.00000 199 -2.8011 2.00000 200 -2.7828 2.00000 201 -2.7093 2.00000 202 -2.7058 2.00000 203 -2.6842 2.00000 204 -2.6655 2.00000 205 -2.6158 2.00000 206 -2.6031 2.00000 207 -2.5707 2.00000 208 -2.5689 2.00000 209 -2.4356 2.00000 210 -2.4186 2.00000 211 -2.4067 2.00000 212 -2.3561 2.00000 213 -2.2863 2.00000 214 -2.2704 2.00000 215 -2.2677 2.00000 216 -2.2296 2.00000 217 -2.1783 2.00000 218 -2.1721 2.00000 219 -2.0889 2.00000 220 -2.0596 2.00000 221 -1.9971 2.00000 222 -1.9744 2.00000 223 -1.8849 2.00000 224 -1.8098 2.00000 225 -1.8018 2.00000 226 -1.7956 2.00000 227 -1.7732 2.00000 228 -1.6993 2.00000 229 -1.6628 2.00000 230 -1.6242 2.00000 231 -1.6132 2.00000 232 -1.5846 2.00000 233 -1.5841 2.00000 234 -1.5607 2.00000 235 -1.5509 2.00000 236 -1.5291 2.00000 237 -1.4900 2.00000 238 -1.4839 2.00000 239 -1.3456 2.00000 240 -1.3441 2.00000 241 -1.3253 2.00000 242 -1.3129 2.00000 243 -1.2170 2.00000 244 -1.2108 2.00000 245 -1.1754 2.00000 246 -1.1227 2.00000 247 -1.0816 2.00000 248 -1.0814 2.00000 249 -1.0626 2.00000 250 -1.0557 2.00000 251 -1.0474 2.00000 252 -1.0312 2.00000 253 -1.0071 2.00000 254 -0.9846 2.00000 255 -0.9434 2.00000 256 -0.9430 2.00000 257 -0.9427 2.00000 258 -0.9125 2.00000 259 -0.8981 2.00000 260 -0.8750 2.00000 261 -0.8670 2.00000 262 -0.8486 2.00000 263 -0.8325 2.00000 264 -0.8167 2.00000 265 -0.8074 2.00000 266 -0.8067 2.00000 267 -0.7901 2.00000 268 -0.7803 2.00000 269 -0.7557 2.00000 270 -0.7434 2.00000 271 -0.7328 2.00000 272 -0.7307 2.00000 273 -0.6924 2.00000 274 -0.6848 2.00000 275 -0.6295 2.00000 276 -0.5894 2.00000 277 -0.5746 2.00000 278 -0.5320 2.00000 279 -0.5016 2.00000 280 -0.4889 2.00000 281 5.2281 0.00000 282 5.3569 0.00000 283 5.6672 0.00000 284 5.7417 0.00000 285 6.3135 0.00000 286 6.3516 0.00000 287 6.4279 0.00000 288 6.5226 0.00000 289 6.7935 0.00000 290 6.8421 0.00000 291 6.9419 0.00000 292 7.1088 0.00000 293 7.1533 0.00000 294 7.2846 0.00000 295 7.3213 0.00000 296 7.3598 0.00000 297 7.3622 0.00000 298 7.4353 0.00000 299 7.4646 0.00000 300 7.5831 0.00000 301 7.5920 0.00000 302 7.6109 0.00000 303 7.6880 0.00000 304 7.7848 0.00000 305 7.8012 0.00000 306 7.8323 0.00000 307 7.8537 0.00000 308 7.9374 0.00000 309 7.9568 0.00000 310 7.9692 0.00000 311 8.0254 0.00000 312 8.0523 0.00000 313 8.0790 0.00000 314 8.1046 0.00000 315 8.1095 0.00000 316 8.1516 0.00000 317 8.1566 0.00000 318 8.2005 0.00000 319 8.2281 0.00000 320 8.2598 0.00000 321 8.2916 0.00000 322 8.3218 0.00000 323 8.3895 0.00000 324 8.4778 0.00000 325 8.4919 0.00000 326 8.4923 0.00000 327 8.5376 0.00000 328 8.5641 0.00000 329 8.6498 0.00000 330 8.6569 0.00000 331 8.6874 0.00000 332 8.7143 0.00000 333 8.7466 0.00000 334 8.8014 0.00000 335 8.8074 0.00000 336 8.8285 0.00000 337 8.8321 0.00000 338 8.8710 0.00000 339 8.8836 0.00000 340 8.9561 0.00000 341 9.0072 0.00000 342 9.0260 0.00000 343 9.0719 0.00000 344 9.0747 0.00000 345 9.0863 0.00000 346 9.1289 0.00000 347 9.1726 0.00000 348 9.2009 0.00000 349 9.2177 0.00000 350 9.2777 0.00000 351 9.3039 0.00000 352 9.3223 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9241 2.00000 2 -27.9241 2.00000 3 -27.6753 2.00000 4 -27.6753 2.00000 5 -27.6040 2.00000 6 -27.6040 2.00000 7 -27.5968 2.00000 8 -27.5967 2.00000 9 -23.3526 2.00000 10 -23.3459 2.00000 11 -23.2886 2.00000 12 -23.2813 2.00000 13 -23.1807 2.00000 14 -23.1711 2.00000 15 -23.1184 2.00000 16 -23.1150 2.00000 17 -20.6103 2.00000 18 -20.6100 2.00000 19 -20.3324 2.00000 20 -20.3264 2.00000 21 -19.8160 2.00000 22 -19.8013 2.00000 23 -19.7541 2.00000 24 -19.7259 2.00000 25 -19.7123 2.00000 26 -19.6920 2.00000 27 -19.6837 2.00000 28 -19.6640 2.00000 29 -19.6599 2.00000 30 -19.6372 2.00000 31 -19.6344 2.00000 32 -19.6256 2.00000 33 -19.5723 2.00000 34 -19.5705 2.00000 35 -19.4563 2.00000 36 -19.3668 2.00000 37 -19.3488 2.00000 38 -19.2757 2.00000 39 -19.1698 2.00000 40 -19.1473 2.00000 41 -19.1235 2.00000 42 -19.1008 2.00000 43 -19.0820 2.00000 44 -19.0692 2.00000 45 -19.0687 2.00000 46 -19.0657 2.00000 47 -19.0515 2.00000 48 -19.0351 2.00000 49 -19.0114 2.00000 50 -19.0055 2.00000 51 -18.9969 2.00000 52 -18.9777 2.00000 53 -18.9721 2.00000 54 -18.9440 2.00000 55 -18.9133 2.00000 56 -18.9004 2.00000 57 -18.8812 2.00000 58 -18.8771 2.00000 59 -18.8651 2.00000 60 -18.8494 2.00000 61 -18.8140 2.00000 62 -18.7961 2.00000 63 -13.3903 2.00000 64 -13.3888 2.00000 65 -12.9824 2.00000 66 -12.9802 2.00000 67 -12.9558 2.00000 68 -12.9528 2.00000 69 -12.8377 2.00000 70 -12.8350 2.00000 71 -11.4587 2.00000 72 -11.4584 2.00000 73 -11.4327 2.00000 74 -11.4288 2.00000 75 -11.4015 2.00000 76 -11.4013 2.00000 77 -11.2138 2.00000 78 -11.2078 2.00000 79 -11.2059 2.00000 80 -11.2019 2.00000 81 -11.1912 2.00000 82 -11.1852 2.00000 83 -11.1837 2.00000 84 -11.1739 2.00000 85 -11.1496 2.00000 86 -11.1461 2.00000 87 -11.1180 2.00000 88 -11.1152 2.00000 89 -11.1087 2.00000 90 -11.1035 2.00000 91 -11.1026 2.00000 92 -11.0950 2.00000 93 -11.0871 2.00000 94 -11.0837 2.00000 95 -9.3629 2.00000 96 -9.2032 2.00000 97 -9.1330 2.00000 98 -9.1167 2.00000 99 -9.0368 2.00000 100 -8.9842 2.00000 101 -8.9151 2.00000 102 -8.8018 2.00000 103 -8.4229 2.00000 104 -8.4205 2.00000 105 -8.2700 2.00000 106 -8.2609 2.00000 107 -7.7648 2.00000 108 -7.7385 2.00000 109 -7.7341 2.00000 110 -7.7222 2.00000 111 -7.6305 2.00000 112 -7.6301 2.00000 113 -7.5816 2.00000 114 -7.5545 2.00000 115 -7.5268 2.00000 116 -7.4861 2.00000 117 -7.4821 2.00000 118 -7.4425 2.00000 119 -7.4271 2.00000 120 -7.4058 2.00000 121 -7.3782 2.00000 122 -7.3207 2.00000 123 -7.2842 2.00000 124 -7.1821 2.00000 125 -7.0181 2.00000 126 -6.9543 2.00000 127 -6.8228 2.00000 128 -6.7991 2.00000 129 -6.7258 2.00000 130 -6.7230 2.00000 131 -6.6332 2.00000 132 -6.5583 2.00000 133 -6.5483 2.00000 134 -6.5100 2.00000 135 -6.4657 2.00000 136 -6.4024 2.00000 137 -6.3499 2.00000 138 -6.3288 2.00000 139 -6.3226 2.00000 140 -6.2909 2.00000 141 -6.2292 2.00000 142 -6.2170 2.00000 143 -6.1601 2.00000 144 -6.1524 2.00000 145 -6.0243 2.00000 146 -5.9447 2.00000 147 -5.7861 2.00000 148 -5.7814 2.00000 149 -5.5766 2.00000 150 -5.5281 2.00000 151 -5.3995 2.00000 152 -5.3064 2.00000 153 -5.3034 2.00000 154 -5.2151 2.00000 155 -4.9414 2.00000 156 -4.8974 2.00000 157 -4.7765 2.00000 158 -4.7554 2.00000 159 -4.6788 2.00000 160 -4.5261 2.00000 161 -4.5176 2.00000 162 -4.4657 2.00000 163 -4.4342 2.00000 164 -4.2666 2.00000 165 -4.2542 2.00000 166 -4.1809 2.00000 167 -4.0818 2.00000 168 -3.9787 2.00000 169 -3.8692 2.00000 170 -3.8067 2.00000 171 -3.6575 2.00000 172 -3.6533 2.00000 173 -3.5215 2.00000 174 -3.4879 2.00000 175 -3.4858 2.00000 176 -3.4724 2.00000 177 -3.4478 2.00000 178 -3.4223 2.00000 179 -3.4205 2.00000 180 -3.3757 2.00000 181 -3.1940 2.00000 182 -3.1850 2.00000 183 -3.1837 2.00000 184 -3.1807 2.00000 185 -3.1532 2.00000 186 -3.1301 2.00000 187 -3.1149 2.00000 188 -3.0948 2.00000 189 -3.0865 2.00000 190 -3.0780 2.00000 191 -3.0737 2.00000 192 -3.0379 2.00000 193 -3.0369 2.00000 194 -2.9995 2.00000 195 -2.9585 2.00000 196 -2.8965 2.00000 197 -2.8621 2.00000 198 -2.8197 2.00000 199 -2.7856 2.00000 200 -2.7817 2.00000 201 -2.6954 2.00000 202 -2.6935 2.00000 203 -2.6789 2.00000 204 -2.6530 2.00000 205 -2.6487 2.00000 206 -2.5820 2.00000 207 -2.5697 2.00000 208 -2.5485 2.00000 209 -2.4721 2.00000 210 -2.4381 2.00000 211 -2.4137 2.00000 212 -2.3657 2.00000 213 -2.2945 2.00000 214 -2.2648 2.00000 215 -2.2463 2.00000 216 -2.2231 2.00000 217 -2.1799 2.00000 218 -2.1695 2.00000 219 -2.0969 2.00000 220 -2.0559 2.00000 221 -2.0059 2.00000 222 -1.9763 2.00000 223 -1.8809 2.00000 224 -1.8191 2.00000 225 -1.8093 2.00000 226 -1.7969 2.00000 227 -1.7722 2.00000 228 -1.6899 2.00000 229 -1.6648 2.00000 230 -1.6274 2.00000 231 -1.5983 2.00000 232 -1.5981 2.00000 233 -1.5662 2.00000 234 -1.5561 2.00000 235 -1.5508 2.00000 236 -1.5369 2.00000 237 -1.5005 2.00000 238 -1.4683 2.00000 239 -1.3643 2.00000 240 -1.3394 2.00000 241 -1.3328 2.00000 242 -1.3111 2.00000 243 -1.2493 2.00000 244 -1.2272 2.00000 245 -1.1491 2.00000 246 -1.1209 2.00000 247 -1.0805 2.00000 248 -1.0710 2.00000 249 -1.0583 2.00000 250 -1.0403 2.00000 251 -1.0338 2.00000 252 -1.0318 2.00000 253 -1.0080 2.00000 254 -0.9740 2.00000 255 -0.9573 2.00000 256 -0.9490 2.00000 257 -0.9169 2.00000 258 -0.9091 2.00000 259 -0.9058 2.00000 260 -0.8876 2.00000 261 -0.8690 2.00000 262 -0.8402 2.00000 263 -0.8345 2.00000 264 -0.8242 2.00000 265 -0.8050 2.00000 266 -0.8013 2.00000 267 -0.7962 2.00000 268 -0.7924 2.00000 269 -0.7655 2.00000 270 -0.7378 2.00000 271 -0.7344 2.00000 272 -0.7162 2.00000 273 -0.6993 2.00000 274 -0.6762 2.00000 275 -0.6423 2.00000 276 -0.6057 2.00000 277 -0.5689 2.00000 278 -0.5354 2.00000 279 -0.4891 2.00000 280 -0.4860 2.00000 281 5.3068 0.00000 282 5.3964 0.00000 283 5.7583 0.00000 284 5.8624 0.00000 285 5.8795 0.00000 286 6.1376 0.00000 287 6.4909 0.00000 288 6.6131 0.00000 289 6.6567 0.00000 290 6.8504 0.00000 291 7.0881 0.00000 292 7.1405 0.00000 293 7.2131 0.00000 294 7.2770 0.00000 295 7.3169 0.00000 296 7.3187 0.00000 297 7.4290 0.00000 298 7.4593 0.00000 299 7.5073 0.00000 300 7.5339 0.00000 301 7.6537 0.00000 302 7.7223 0.00000 303 7.7604 0.00000 304 7.7651 0.00000 305 7.7736 0.00000 306 7.8863 0.00000 307 7.9033 0.00000 308 7.9184 0.00000 309 7.9453 0.00000 310 7.9776 0.00000 311 7.9986 0.00000 312 8.0646 0.00000 313 8.0818 0.00000 314 8.0865 0.00000 315 8.1167 0.00000 316 8.1665 0.00000 317 8.1776 0.00000 318 8.1812 0.00000 319 8.2451 0.00000 320 8.2486 0.00000 321 8.2492 0.00000 322 8.3102 0.00000 323 8.3271 0.00000 324 8.3405 0.00000 325 8.4272 0.00000 326 8.5552 0.00000 327 8.5759 0.00000 328 8.6121 0.00000 329 8.6288 0.00000 330 8.6490 0.00000 331 8.7014 0.00000 332 8.7190 0.00000 333 8.7458 0.00000 334 8.7587 0.00000 335 8.7715 0.00000 336 8.7963 0.00000 337 8.8182 0.00000 338 8.8377 0.00000 339 8.8414 0.00000 340 9.0208 0.00000 341 9.0235 0.00000 342 9.0253 0.00000 343 9.0564 0.00000 344 9.0849 0.00000 345 9.1545 0.00000 346 9.1804 0.00000 347 9.2121 0.00000 348 9.2125 0.00000 349 9.2139 0.00000 350 9.2369 0.00000 351 9.3268 0.00000 352 9.3276 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.728 0.167 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.167 -2.171 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.709 0.000 -0.000 -16.464 0.000 -0.000 -0.000 -0.001 0.000 -16.712 0.002 0.000 -16.467 0.002 -0.002 -0.003 -0.000 0.002 -16.710 -0.000 0.002 -16.465 0.000 0.000 -16.464 0.000 -0.000 -16.215 0.000 -0.000 -0.000 -0.001 0.000 -16.467 0.002 0.000 -16.218 0.002 -0.002 -0.003 -0.000 0.002 -16.465 -0.000 0.002 -16.216 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.002 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.000 -0.000 0.000 0.000 -0.003 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.008 -0.050 0.000 0.008 0.051 0.000 0.000 0.001 -0.001 0.000 -0.006 0.230 0.000 0.054 0.094 0.000 -0.048 -0.065 0.000 0.000 0.001 0.001 0.000 0.000 0.000 3.394 0.000 0.000 -1.370 -0.000 0.000 0.047 0.009 0.000 0.000 0.000 -0.008 0.054 0.000 3.322 0.068 0.000 -1.330 -0.048 0.000 0.000 0.029 -0.012 -0.012 -0.050 0.094 0.000 0.068 3.376 0.000 -0.048 -1.363 0.000 0.000 -0.035 -0.021 0.009 0.000 0.000 -1.370 0.000 0.000 1.357 -0.000 0.000 -0.036 -0.009 0.000 0.000 0.000 0.008 -0.048 -0.000 -1.330 -0.048 -0.000 1.348 0.028 0.000 0.000 -0.024 0.015 0.011 0.051 -0.065 0.000 -0.048 -1.363 0.000 0.028 1.362 0.000 0.000 0.028 0.019 -0.004 0.000 0.000 0.047 0.000 0.000 -0.036 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.029 -0.035 0.000 -0.024 0.028 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.012 -0.021 0.000 0.015 0.019 0.000 0.000 0.002 0.004 -0.000 0.000 0.000 0.000 -0.012 0.009 0.000 0.011 -0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2977765 Edisp (eV): -12.31877 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1153.32955 1153.32955 1153.32955 Ewald -5187.24959 -7865.57334 -7975.56487 0.00000 -0.00000 319.78075 Hartree 5811.85719 4050.58934 4164.35623 -0.00001 -0.00000 263.52882 E(xc) -2508.14899 -2513.72055 -2513.85690 0.00014 0.00001 0.62058 Local -8828.71825 -4613.41020 -4618.00222 0.00174 0.00002 -591.07981 n-local -687.21709 -693.56472 -698.11750 -0.01257 -0.00058 -0.35652 augment 152.98888 166.54307 165.51520 -0.00013 -0.00011 1.26988 Kinetic 10107.74787 10326.47237 10337.54173 0.06099 0.00565 5.56028 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.93523 -13.07818 -14.03198 -0.00000 0.00000 0.13540 ------------------------------------------------------------------------------------- Total 1.65435 -2.41266 1.16924 0.00000 0.00000 -0.54063 in kB 1.77037 -2.58188 1.25125 0.00000 0.00000 -0.57854 external pressure = 0.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1497.17 direct lattice vectors reciprocal lattice vectors 19.394027749 0.000000000 0.019031003 0.051558009 -0.060585279 0.004337305 9.697013875 8.252829800 0.009515502 0.000000000 0.121170559 0.000000000 -0.786844220 0.000000000 9.353302392 -0.000104904 0.000000000 0.106905285 length of vectors 19.394037087 12.733474323 9.386340578 0.079671931 0.121170559 0.106905336 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.145E+03 0.399E-05 0.526E+02 0.144E+03 -.189E-10 -.529E+02 0.123E+01 0.000E+00 0.245E+00 -.332E-02 -.201E-06 0.178E-02 0.145E+03 -.399E-05 -.526E+02 -.144E+03 0.178E-10 0.529E+02 -.123E+01 0.000E+00 -.245E+00 0.332E-02 0.201E-06 -.178E-02 -.143E+03 -.541E-05 0.656E+02 0.142E+03 0.461E-11 -.656E+02 0.106E+01 0.106E-21 -.153E-01 0.367E-04 0.136E-06 -.420E-02 0.143E+03 0.541E-05 -.656E+02 -.142E+03 -.740E-11 0.656E+02 -.106E+01 -.106E-21 0.153E-01 -.367E-04 -.136E-06 0.420E-02 -.337E+02 -.801E+02 -.654E+02 0.331E+02 0.795E+02 0.658E+02 0.545E+00 0.631E+00 -.227E+00 -.512E-02 -.562E-03 -.491E-02 0.337E+02 -.801E+02 0.654E+02 -.331E+02 0.795E+02 -.658E+02 -.545E+00 0.631E+00 0.227E+00 0.512E-02 -.562E-03 0.491E-02 0.337E+02 0.801E+02 0.654E+02 -.331E+02 -.795E+02 -.658E+02 -.545E+00 -.631E+00 0.227E+00 0.512E-02 0.562E-03 0.491E-02 -.337E+02 0.801E+02 -.654E+02 0.331E+02 -.795E+02 0.658E+02 0.545E+00 -.631E+00 -.227E+00 -.512E-02 0.562E-03 -.491E-02 -.496E-13 -.500E-13 -.294E-11 -.108E-12 -.189E-12 -.844E-14 -.439E-24 0.000E+00 -.207E-24 0.173E-12 0.769E-13 0.799E-12 -.383E-13 0.944E-13 0.310E-13 -.651E-12 0.924E-12 -.447E-13 0.176E-23 0.000E+00 0.000E+00 -.129E-12 -.188E-12 -.647E-12 -.758E-13 0.139E-13 -.136E-13 -.598E-13 -.627E-13 -.198E-14 0.103E-24 0.000E+00 -.207E-24 0.342E-12 0.547E-12 -.128E-12 -.781E-12 -.264E-12 0.216E-11 0.354E-12 0.163E-12 0.171E-13 0.129E-24 0.000E+00 -.207E-24 0.221E-12 -.764E-12 0.534E-12 0.147E+01 0.222E+01 -.463E+00 -.163E+01 -.190E+01 0.258E+00 0.187E+00 -.223E+00 0.223E+00 0.659E-04 0.643E-03 0.115E-02 -.147E+01 0.222E+01 0.463E+00 0.163E+01 -.190E+01 -.258E+00 -.187E+00 -.223E+00 -.223E+00 -.659E-04 0.643E-03 -.115E-02 -.147E+01 -.222E+01 0.463E+00 0.163E+01 0.190E+01 -.258E+00 -.187E+00 0.223E+00 -.223E+00 -.659E-04 -.643E-03 -.115E-02 0.147E+01 -.222E+01 -.463E+00 -.163E+01 0.190E+01 0.258E+00 0.187E+00 0.223E+00 0.223E+00 0.659E-04 -.643E-03 0.115E-02 -.490E+02 0.883E+00 -.214E+01 0.480E+02 -.237E+01 0.162E+01 0.103E+01 0.149E+01 0.534E+00 -.374E-02 -.205E-02 -.503E-03 0.490E+02 0.883E+00 0.214E+01 -.480E+02 -.237E+01 -.162E+01 -.103E+01 0.149E+01 -.534E+00 0.374E-02 -.205E-02 0.503E-03 0.490E+02 -.883E+00 0.214E+01 -.480E+02 0.237E+01 -.162E+01 -.103E+01 -.149E+01 -.534E+00 0.374E-02 0.205E-02 0.503E-03 -.490E+02 -.883E+00 -.214E+01 0.480E+02 0.237E+01 0.162E+01 0.103E+01 -.149E+01 0.534E+00 -.374E-02 0.205E-02 -.503E-03 0.525E+02 0.374E+01 0.406E+01 -.549E+02 -.271E+01 -.313E+01 0.233E+01 -.102E+01 -.941E+00 0.366E-02 0.427E-02 -.740E-03 -.525E+02 0.374E+01 -.406E+01 0.549E+02 -.271E+01 0.313E+01 -.233E+01 -.102E+01 0.941E+00 -.366E-02 0.427E-02 0.740E-03 -.525E+02 -.374E+01 -.406E+01 0.549E+02 0.271E+01 0.313E+01 -.233E+01 0.102E+01 0.941E+00 -.366E-02 -.427E-02 0.740E-03 0.525E+02 -.374E+01 0.406E+01 -.549E+02 0.271E+01 -.313E+01 0.233E+01 0.102E+01 -.941E+00 0.366E-02 -.427E-02 -.740E-03 0.505E+01 -.312E-05 -.546E+02 -.533E+01 0.700E-11 0.548E+02 0.289E+00 0.000E+00 -.285E+00 -.950E-03 0.375E-07 0.381E-02 -.505E+01 0.312E-05 0.546E+02 0.533E+01 -.733E-11 -.548E+02 -.289E+00 0.000E+00 0.285E+00 0.950E-03 -.375E-07 -.381E-02 0.294E+01 0.126E-05 0.724E+02 -.306E+01 -.954E-12 -.729E+02 0.157E+00 -.542E-19 0.582E+00 -.235E-02 0.177E-06 -.300E-02 -.294E+01 -.126E-05 -.724E+02 0.306E+01 0.217E-11 0.729E+02 -.157E+00 0.542E-19 -.582E+00 0.235E-02 -.177E-06 0.300E-02 0.125E+02 -.744E+02 0.333E+02 -.127E+02 0.746E+02 -.337E+02 0.161E+00 -.217E+00 0.412E+00 -.406E-02 -.121E-02 0.344E-02 -.125E+02 -.744E+02 -.333E+02 0.127E+02 0.746E+02 0.337E+02 -.161E+00 -.217E+00 -.412E+00 0.406E-02 -.121E-02 -.344E-02 -.125E+02 0.744E+02 -.333E+02 0.127E+02 -.746E+02 0.337E+02 -.161E+00 0.217E+00 -.412E+00 0.406E-02 0.121E-02 -.344E-02 0.125E+02 0.744E+02 0.333E+02 -.127E+02 -.746E+02 -.337E+02 0.161E+00 0.217E+00 0.412E+00 -.406E-02 0.121E-02 0.344E-02 0.176E+02 -.193E+03 0.115E+03 -.284E+02 0.228E+03 -.137E+03 0.108E+02 -.343E+02 0.216E+02 -.143E-02 -.439E-03 -.272E-03 -.176E+02 -.193E+03 -.115E+03 0.284E+02 0.228E+03 0.137E+03 -.108E+02 -.343E+02 -.216E+02 0.143E-02 -.439E-03 0.272E-03 -.176E+02 0.193E+03 -.115E+03 0.284E+02 -.228E+03 0.137E+03 -.108E+02 0.343E+02 -.216E+02 0.143E-02 0.439E-03 0.272E-03 0.176E+02 0.193E+03 0.115E+03 -.284E+02 -.228E+03 -.137E+03 0.108E+02 0.343E+02 0.216E+02 -.143E-02 0.439E-03 -.272E-03 0.122E+02 0.201E+03 0.120E+03 -.214E+02 -.235E+03 -.145E+03 0.923E+01 0.345E+02 0.250E+02 -.291E-02 -.437E-03 0.265E-02 -.122E+02 0.201E+03 -.120E+03 0.214E+02 -.235E+03 0.145E+03 -.923E+01 0.345E+02 -.250E+02 0.291E-02 -.437E-03 -.265E-02 -.122E+02 -.201E+03 -.120E+03 0.214E+02 0.235E+03 0.145E+03 -.923E+01 -.345E+02 -.250E+02 0.291E-02 0.437E-03 -.265E-02 0.122E+02 -.201E+03 0.120E+03 -.214E+02 0.235E+03 -.145E+03 0.923E+01 -.345E+02 0.250E+02 -.291E-02 0.437E-03 0.265E-02 0.301E+02 0.263E+02 -.220E+03 -.426E+02 -.300E+02 0.259E+03 0.125E+02 0.371E+01 -.396E+02 -.383E-02 0.149E-02 -.384E-02 -.301E+02 0.263E+02 0.220E+03 0.426E+02 -.300E+02 -.259E+03 -.125E+02 0.371E+01 0.396E+02 0.383E-02 0.149E-02 0.384E-02 -.301E+02 -.263E+02 0.220E+03 0.426E+02 0.300E+02 -.259E+03 -.125E+02 -.371E+01 0.396E+02 0.383E-02 -.149E-02 0.384E-02 0.301E+02 -.263E+02 -.220E+03 -.426E+02 0.300E+02 0.259E+03 0.125E+02 -.371E+01 -.396E+02 -.383E-02 -.149E-02 -.384E-02 -.856E+01 -.204E+03 0.894E+02 0.110E+01 0.240E+03 -.106E+03 0.747E+01 -.359E+02 0.163E+02 -.234E-02 -.113E-02 0.491E-03 0.856E+01 -.204E+03 -.894E+02 -.110E+01 0.240E+03 0.106E+03 -.747E+01 -.359E+02 -.163E+02 0.234E-02 -.113E-02 -.491E-03 0.856E+01 0.204E+03 -.894E+02 -.110E+01 -.240E+03 0.106E+03 -.747E+01 0.359E+02 -.163E+02 0.234E-02 0.113E-02 -.491E-03 -.856E+01 0.204E+03 0.894E+02 0.110E+01 -.240E+03 -.106E+03 0.747E+01 0.359E+02 0.163E+02 -.234E-02 0.113E-02 0.491E-03 0.104E+02 0.198E+03 0.100E+03 -.197E+02 -.232E+03 -.117E+03 0.939E+01 0.339E+02 0.166E+02 -.103E-02 0.635E-02 -.574E-03 -.104E+02 0.198E+03 -.100E+03 0.197E+02 -.232E+03 0.117E+03 -.939E+01 0.339E+02 -.166E+02 0.103E-02 0.635E-02 0.573E-03 -.104E+02 -.198E+03 -.100E+03 0.197E+02 0.232E+03 0.117E+03 -.939E+01 -.339E+02 -.166E+02 0.103E-02 -.635E-02 0.574E-03 0.104E+02 -.198E+03 0.100E+03 -.197E+02 0.232E+03 -.117E+03 0.939E+01 -.339E+02 0.166E+02 -.103E-02 -.635E-02 -.573E-03 0.220E+02 -.203E+02 -.208E+03 -.341E+02 0.244E+02 0.245E+03 0.120E+02 -.401E+01 -.371E+02 0.442E-04 0.143E-02 -.184E-02 -.220E+02 -.203E+02 0.208E+03 0.341E+02 0.244E+02 -.245E+03 -.120E+02 -.401E+01 0.371E+02 -.441E-04 0.143E-02 0.184E-02 -.220E+02 0.203E+02 0.208E+03 0.341E+02 -.244E+02 -.245E+03 -.120E+02 0.401E+01 0.371E+02 -.442E-04 -.143E-02 0.184E-02 0.220E+02 0.203E+02 -.208E+03 -.341E+02 -.244E+02 0.245E+03 0.120E+02 0.401E+01 -.371E+02 0.441E-04 -.143E-02 -.184E-02 -.244E+03 -.441E+02 -.115E+02 0.284E+03 0.502E+02 0.155E+02 -.403E+02 -.606E+01 -.403E+01 -.287E-02 -.886E-04 -.110E-02 0.244E+03 -.441E+02 0.115E+02 -.284E+03 0.502E+02 -.155E+02 0.403E+02 -.606E+01 0.403E+01 0.287E-02 -.886E-04 0.110E-02 0.244E+03 0.441E+02 0.115E+02 -.284E+03 -.502E+02 -.155E+02 0.403E+02 0.606E+01 0.403E+01 0.287E-02 0.886E-04 0.110E-02 -.244E+03 0.441E+02 -.115E+02 0.284E+03 -.502E+02 0.155E+02 -.403E+02 0.606E+01 -.403E+01 -.287E-02 0.886E-04 -.110E-02 -.275E+03 0.177E+02 0.479E+01 0.322E+03 -.188E+02 -.400E+01 -.469E+02 0.112E+01 -.812E+00 -.636E-02 0.198E-02 0.558E-03 0.275E+03 0.177E+02 -.479E+01 -.322E+03 -.188E+02 0.400E+01 0.469E+02 0.112E+01 0.812E+00 0.636E-02 0.198E-02 -.558E-03 0.275E+03 -.177E+02 -.479E+01 -.322E+03 0.188E+02 0.400E+01 0.469E+02 -.112E+01 0.812E+00 0.636E-02 -.198E-02 -.558E-03 -.275E+03 -.177E+02 0.479E+01 0.322E+03 0.188E+02 -.400E+01 -.469E+02 -.112E+01 -.812E+00 -.636E-02 -.198E-02 0.558E-03 -.629E+01 0.215E-05 -.989E+02 -.954E+01 0.281E-11 0.650E+02 0.159E+02 0.000E+00 0.339E+02 -.478E-02 -.600E-08 0.102E-01 0.629E+01 -.215E-05 0.989E+02 0.954E+01 0.675E-12 -.650E+02 -.159E+02 0.000E+00 -.339E+02 0.478E-02 0.600E-08 -.102E-01 0.916E+01 -.742E-05 -.934E+02 -.118E+02 0.138E-11 0.593E+02 0.271E+01 -.271E-19 0.341E+02 -.363E-02 0.519E-07 -.702E-02 -.916E+01 0.742E-05 0.934E+02 0.118E+02 -.285E-11 -.593E+02 -.271E+01 0.271E-19 -.341E+02 0.363E-02 -.519E-07 0.702E-02 0.306E+02 0.529E+02 -.205E+01 -.358E+02 -.187E+02 -.522E+01 0.528E+01 -.342E+02 0.733E+01 -.674E-03 0.163E-02 -.170E-02 -.306E+02 0.529E+02 0.205E+01 0.358E+02 -.187E+02 0.522E+01 -.528E+01 -.342E+02 -.733E+01 0.674E-03 0.163E-02 0.170E-02 -.306E+02 -.529E+02 0.205E+01 0.358E+02 0.187E+02 0.522E+01 -.528E+01 0.342E+02 -.733E+01 0.674E-03 -.163E-02 0.170E-02 0.306E+02 -.529E+02 -.205E+01 -.358E+02 0.187E+02 -.522E+01 0.528E+01 0.342E+02 0.733E+01 -.674E-03 -.163E-02 -.170E-02 -.409E+01 -.854E+02 0.136E+03 -.182E+02 0.674E+02 -.165E+03 0.223E+02 0.180E+02 0.289E+02 -.108E-02 0.324E-02 0.713E-02 0.409E+01 -.854E+02 -.136E+03 0.182E+02 0.674E+02 0.165E+03 -.223E+02 0.180E+02 -.289E+02 0.109E-02 0.324E-02 -.713E-02 0.409E+01 0.854E+02 -.136E+03 0.182E+02 -.674E+02 0.165E+03 -.223E+02 -.180E+02 -.289E+02 0.108E-02 -.324E-02 -.713E-02 -.409E+01 0.854E+02 0.136E+03 -.182E+02 -.674E+02 -.165E+03 0.223E+02 -.180E+02 0.289E+02 -.109E-02 -.324E-02 0.713E-02 -.261E+02 0.637E+02 0.129E+03 0.148E+02 -.336E+02 -.153E+03 0.113E+02 -.302E+02 0.241E+02 -.688E-02 0.126E-02 0.226E-02 0.261E+02 0.637E+02 -.129E+03 -.148E+02 -.336E+02 0.153E+03 -.113E+02 -.302E+02 -.241E+02 0.688E-02 0.126E-02 -.226E-02 0.261E+02 -.637E+02 -.129E+03 -.148E+02 0.336E+02 0.153E+03 -.113E+02 0.302E+02 -.241E+02 0.688E-02 -.126E-02 -.226E-02 -.261E+02 -.637E+02 0.129E+03 0.148E+02 0.336E+02 -.153E+03 0.113E+02 0.302E+02 0.241E+02 -.688E-02 -.126E-02 0.226E-02 -.193E+02 0.356E+02 -.365E+02 0.386E+02 -.129E+02 0.503E+02 -.193E+02 -.227E+02 -.139E+02 -.550E-03 -.304E-03 0.397E-02 0.193E+02 0.356E+02 0.365E+02 -.386E+02 -.129E+02 -.503E+02 0.193E+02 -.227E+02 0.139E+02 0.550E-03 -.304E-03 -.396E-02 0.193E+02 -.356E+02 0.365E+02 -.386E+02 0.129E+02 -.503E+02 0.193E+02 0.227E+02 0.139E+02 0.550E-03 0.304E-03 -.397E-02 -.193E+02 -.356E+02 -.365E+02 0.386E+02 0.129E+02 0.503E+02 -.193E+02 0.227E+02 -.139E+02 -.550E-03 0.304E-03 0.396E-02 0.185E+02 -.833E-05 -.515E+02 -.476E+02 -.774E-11 0.312E+02 0.291E+02 0.000E+00 0.203E+02 -.208E-02 -.111E-06 -.111E-02 -.185E+02 0.833E-05 0.515E+02 0.476E+02 0.522E-11 -.312E+02 -.291E+02 0.000E+00 -.203E+02 0.208E-02 0.111E-06 0.111E-02 -.736E+02 0.272E-05 -.315E+02 0.814E+02 0.586E-12 0.324E+02 -.770E+01 0.847E-21 -.982E+00 -.216E-03 0.126E-07 0.944E-03 0.736E+02 -.272E-05 0.315E+02 -.814E+02 -.229E-13 -.324E+02 0.770E+01 -.847E-21 0.982E+00 0.216E-03 -.126E-07 -.944E-03 0.274E+02 0.845E-06 -.914E+02 -.308E+02 0.373E-12 0.991E+02 0.345E+01 0.000E+00 -.757E+01 -.381E-03 0.631E-09 0.576E-03 -.274E+02 -.845E-06 0.914E+02 0.308E+02 0.969E-14 -.991E+02 -.345E+01 0.000E+00 0.757E+01 0.381E-03 -.631E-09 -.576E-03 -.494E+02 -.486E-05 -.383E+02 0.558E+02 -.507E-12 0.410E+02 -.635E+01 -.106E-21 -.260E+01 -.487E-04 0.168E-07 -.348E-03 0.494E+02 0.486E-05 0.383E+02 -.558E+02 0.226E-12 -.410E+02 0.635E+01 0.106E-21 0.260E+01 0.487E-04 -.168E-07 0.348E-03 0.540E+02 -.241E-05 -.835E+02 -.593E+02 0.319E-12 0.898E+02 0.536E+01 -.212E-21 -.638E+01 -.617E-03 0.507E-08 0.450E-04 -.540E+02 0.241E-05 0.835E+02 0.593E+02 -.601E-12 -.898E+02 -.536E+01 0.212E-21 0.638E+01 0.617E-03 -.507E-08 -.450E-04 -.385E+02 0.296E+02 -.451E+02 0.432E+02 -.318E+02 0.498E+02 -.473E+01 0.217E+01 -.475E+01 -.691E-04 0.270E-03 -.803E-03 0.385E+02 0.296E+02 0.451E+02 -.432E+02 -.318E+02 -.498E+02 0.473E+01 0.217E+01 0.475E+01 0.691E-04 0.270E-03 0.803E-03 0.385E+02 -.296E+02 0.451E+02 -.432E+02 0.318E+02 -.498E+02 0.473E+01 -.217E+01 0.475E+01 0.691E-04 -.270E-03 0.803E-03 -.385E+02 -.296E+02 -.451E+02 0.432E+02 0.318E+02 0.498E+02 -.473E+01 -.217E+01 -.475E+01 -.691E-04 -.270E-03 -.803E-03 0.431E+02 0.677E+02 0.220E+02 -.475E+02 -.740E+02 -.241E+02 0.439E+01 0.624E+01 0.217E+01 -.201E-03 0.474E-03 -.368E-03 -.431E+02 0.677E+02 -.220E+02 0.475E+02 -.740E+02 0.241E+02 -.439E+01 0.624E+01 -.217E+01 0.201E-03 0.474E-03 0.368E-03 -.431E+02 -.677E+02 -.220E+02 0.475E+02 0.740E+02 0.241E+02 -.439E+01 -.624E+01 -.217E+01 0.201E-03 -.474E-03 0.368E-03 0.431E+02 -.677E+02 0.220E+02 -.475E+02 0.740E+02 -.241E+02 0.439E+01 -.624E+01 0.217E+01 -.201E-03 -.474E-03 -.368E-03 -.710E+02 -.235E+02 0.206E+02 0.786E+02 0.243E+02 -.214E+02 -.751E+01 -.672E+00 0.771E+00 -.133E-02 -.810E-04 0.630E-03 0.710E+02 -.235E+02 -.206E+02 -.786E+02 0.243E+02 0.214E+02 0.751E+01 -.672E+00 -.771E+00 0.133E-02 -.809E-04 -.630E-03 0.710E+02 0.235E+02 -.206E+02 -.786E+02 -.243E+02 0.214E+02 0.751E+01 0.672E+00 -.771E+00 0.133E-02 0.810E-04 -.630E-03 -.710E+02 0.235E+02 0.206E+02 0.786E+02 -.243E+02 -.214E+02 -.751E+01 0.672E+00 0.771E+00 -.133E-02 0.809E-04 0.630E-03 0.138E+02 -.493E+02 -.251E+02 -.163E+02 0.541E+02 0.311E+02 0.256E+01 -.480E+01 -.598E+01 0.272E-03 -.828E-03 -.543E-04 -.138E+02 -.493E+02 0.251E+02 0.163E+02 0.541E+02 -.311E+02 -.256E+01 -.480E+01 0.598E+01 -.272E-03 -.828E-03 0.543E-04 -.138E+02 0.493E+02 0.251E+02 0.163E+02 -.541E+02 -.311E+02 -.256E+01 0.480E+01 0.598E+01 -.272E-03 0.828E-03 0.543E-04 0.138E+02 0.493E+02 -.251E+02 -.163E+02 -.541E+02 0.311E+02 0.256E+01 0.480E+01 -.598E+01 0.272E-03 0.828E-03 -.543E-04 -.691E+02 0.456E+02 0.228E+02 0.761E+02 -.495E+02 -.237E+02 -.702E+01 0.389E+01 0.855E+00 -.635E-03 0.622E-03 -.374E-03 0.691E+02 0.456E+02 -.228E+02 -.761E+02 -.495E+02 0.237E+02 0.702E+01 0.389E+01 -.855E+00 0.635E-03 0.622E-03 0.374E-03 0.691E+02 -.456E+02 -.228E+02 -.761E+02 0.495E+02 0.237E+02 0.702E+01 -.389E+01 -.855E+00 0.635E-03 -.622E-03 0.374E-03 -.691E+02 -.456E+02 0.228E+02 0.761E+02 0.495E+02 -.237E+02 -.702E+01 -.389E+01 0.855E+00 -.635E-03 -.622E-03 -.374E-03 0.338E+02 0.465E+02 -.179E+02 -.384E+02 -.509E+02 0.230E+02 0.467E+01 0.433E+01 -.504E+01 0.412E-03 0.129E-02 -.118E-02 -.338E+02 0.465E+02 0.179E+02 0.384E+02 -.509E+02 -.230E+02 -.467E+01 0.433E+01 0.504E+01 -.412E-03 0.129E-02 0.118E-02 -.338E+02 -.465E+02 0.179E+02 0.384E+02 0.509E+02 -.230E+02 -.467E+01 -.433E+01 0.504E+01 -.412E-03 -.129E-02 0.118E-02 0.338E+02 -.465E+02 -.179E+02 -.384E+02 0.509E+02 0.230E+02 0.467E+01 -.433E+01 -.504E+01 0.412E-03 -.129E-02 -.118E-02 -.590E+01 0.820E+02 -.247E+01 0.687E+01 -.898E+02 0.178E+01 -.102E+01 0.776E+01 0.675E+00 -.180E-03 0.823E-03 0.673E-03 0.590E+01 0.820E+02 0.247E+01 -.687E+01 -.898E+02 -.178E+01 0.102E+01 0.776E+01 -.675E+00 0.180E-03 0.823E-03 -.673E-03 0.590E+01 -.820E+02 0.247E+01 -.687E+01 0.898E+02 -.178E+01 0.102E+01 -.776E+01 -.675E+00 0.180E-03 -.823E-03 -.673E-03 -.590E+01 -.820E+02 -.247E+01 0.687E+01 0.898E+02 0.178E+01 -.102E+01 -.776E+01 0.675E+00 -.180E-03 -.823E-03 0.673E-03 0.424E+02 -.108E+02 0.190E+02 -.490E+02 0.124E+02 -.228E+02 0.657E+01 -.171E+01 0.383E+01 -.546E-03 0.289E-03 0.709E-03 -.424E+02 -.108E+02 -.190E+02 0.490E+02 0.124E+02 0.228E+02 -.657E+01 -.171E+01 -.383E+01 0.546E-03 0.289E-03 -.709E-03 -.424E+02 0.108E+02 -.190E+02 0.490E+02 -.124E+02 0.228E+02 -.657E+01 0.171E+01 -.383E+01 0.546E-03 -.289E-03 -.709E-03 0.424E+02 0.108E+02 0.190E+02 -.490E+02 -.124E+02 -.228E+02 0.657E+01 0.171E+01 0.383E+01 -.546E-03 -.289E-03 0.709E-03 -.598E+02 -.405E-05 0.205E+02 0.667E+02 -.154E-11 -.235E+02 -.692E+01 0.169E-20 0.293E+01 -.961E-03 0.341E-08 -.248E-03 0.598E+02 0.405E-05 -.205E+02 -.667E+02 0.107E-11 0.235E+02 0.692E+01 -.169E-20 -.293E+01 0.961E-03 -.341E-08 0.248E-03 0.528E+01 -.120E-05 -.787E+02 -.513E+01 -.123E-11 0.867E+02 -.176E+00 0.169E-20 -.809E+01 -.662E-03 -.169E-07 -.554E-03 -.528E+01 0.120E-05 0.787E+02 0.513E+01 0.712E-12 -.867E+02 0.176E+00 -.169E-20 0.809E+01 0.662E-03 0.169E-07 0.554E-03 ----------------------------------------------------------------------------------------------- -.255E-10 -.126E-09 0.273E-09 -.584E-12 -.710E-13 -.369E-12 0.991E-14 -.178E-13 0.888E-14 0.547E-11 -.752E-11 -.435E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.17062 0.00000 3.97243 0.027844 0.000000 -0.014837 5.43657 0.00000 5.39991 -0.027844 0.000000 0.014837 3.03696 0.00000 8.74412 -0.013982 0.000000 -0.015388 15.57022 0.00000 0.62822 0.013982 0.000000 0.015388 22.48148 5.07498 7.94177 0.015158 0.011736 -0.015115 15.51973 5.07498 1.44959 -0.015158 0.011736 0.015115 5.82272 3.17785 1.44008 -0.015158 -0.011736 0.015115 12.78447 3.17785 7.93226 0.015158 -0.011736 -0.015115 9.30359 0.00000 4.68617 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.45508 4.12641 4.68141 0.000000 0.000000 -0.000000 14.15210 4.12641 4.69092 0.000000 0.000000 -0.000000 19.17709 4.11363 2.33094 0.026578 0.105377 0.011486 18.82412 4.11363 7.06042 -0.026578 0.105377 -0.011486 9.12711 4.13920 7.05090 -0.026578 -0.105377 -0.011486 9.48008 4.13920 2.32143 0.026578 -0.105377 0.011486 20.88419 5.51570 4.85019 0.045674 -0.003405 -0.003972 17.11702 5.51570 4.54117 -0.045674 -0.003405 0.003972 7.42001 2.73713 4.53166 -0.045674 0.003405 0.003972 11.18718 2.73713 4.84068 0.045674 0.003405 -0.003972 16.67579 2.72211 9.22087 0.017835 0.001416 -0.008374 21.32542 2.72211 0.17050 -0.017835 0.001416 0.008374 11.62840 5.53072 0.16098 -0.017835 -0.001416 0.008374 6.97878 5.53072 9.21135 0.017835 -0.001416 -0.008374 3.83622 0.00000 2.59878 -0.009151 0.000000 -0.037868 14.77096 0.00000 6.77355 0.009151 0.000000 0.037868 2.08951 0.00000 5.73908 0.029660 0.000000 -0.002298 16.51767 0.00000 3.63325 -0.029660 0.000000 0.002298 22.73338 6.46877 1.32110 -0.013831 -0.032314 0.034630 15.26783 6.46877 8.07026 0.013831 -0.032314 -0.034630 5.57082 1.78405 8.06074 0.013831 0.032314 -0.034630 13.03637 1.78405 1.31159 -0.013831 0.032314 0.034630 20.07153 3.80176 8.62755 -0.015325 0.014644 -0.056598 17.92968 3.80176 0.76382 0.015325 0.014644 0.056598 8.23266 4.45107 0.75430 0.015325 -0.014644 0.056598 10.37452 4.45107 8.61803 -0.015325 -0.014644 -0.056598 20.46709 4.46944 3.90663 -0.006387 -0.000514 0.044061 17.53413 4.46944 5.48474 0.006387 -0.000514 -0.044061 7.83711 3.78339 5.47522 0.006387 0.000514 -0.044061 10.77007 3.78339 3.89711 -0.006387 0.000514 0.044061 20.32716 5.26135 6.20208 -0.059201 -0.047715 -0.020214 17.67405 5.26135 3.18928 0.059201 -0.047715 0.020214 7.97704 2.99148 3.17976 0.059201 0.047715 0.020214 10.63015 2.99148 6.19257 -0.059201 0.047715 -0.020214 20.46201 6.86411 4.37112 -0.055565 0.000949 0.041940 17.53920 6.86411 5.02024 0.055565 0.000949 -0.041940 7.84219 1.38872 5.01073 0.055565 -0.000949 -0.041940 10.76499 1.38872 4.36160 -0.055565 -0.000949 0.041940 20.03252 1.39811 9.04072 -0.039319 0.046567 0.027924 17.96869 1.39811 0.35065 0.039319 0.046567 -0.027924 8.27167 6.85472 0.34113 0.039319 -0.046567 -0.027924 10.33551 6.85472 9.03120 -0.039319 -0.046567 0.027924 20.79025 2.98399 1.55002 -0.029606 0.036932 -0.032325 17.21097 2.98399 7.84134 0.029606 0.036932 0.032325 7.51395 5.26884 7.83183 0.029606 -0.036932 0.032325 11.09323 5.26884 1.54051 -0.029606 -0.036932 -0.032325 22.37326 5.55028 4.96132 0.026013 -0.012989 -0.019366 15.62795 5.55028 4.43004 -0.026013 -0.012989 0.019366 5.93094 2.70255 4.42053 -0.026013 0.012989 0.019366 12.67625 2.70255 4.95181 0.026013 0.012989 -0.019366 3.40215 2.68816 0.17571 -0.003231 0.021384 -0.002356 15.20503 2.68816 9.19663 0.003231 0.021384 0.002356 24.90205 5.56467 9.20614 0.003231 -0.021384 0.002356 13.09916 5.56467 0.18522 -0.003231 -0.021384 -0.002356 0.64863 0.00000 2.14673 0.041991 0.000000 0.008789 17.95856 0.00000 7.22561 -0.041991 0.000000 -0.008789 9.59346 0.00000 6.77324 0.071529 0.000000 0.047335 9.01372 0.00000 2.59909 -0.071529 0.000000 -0.047335 3.58465 2.86282 6.11986 0.019577 0.039014 0.025696 15.02253 2.86282 3.25247 -0.019577 0.039014 -0.025696 24.71955 5.39001 3.26199 -0.019577 -0.039014 -0.025696 13.28166 5.39001 6.12938 0.019577 -0.039014 0.025696 19.74106 5.90779 1.49876 0.021068 -0.083967 0.099051 18.26015 5.90779 7.89260 -0.021068 -0.083967 -0.099051 8.56314 2.34504 7.88308 -0.021068 0.083967 -0.099051 10.04404 2.34504 1.48925 0.021068 0.083967 0.099051 19.25450 2.29916 6.20877 0.013995 -0.032225 0.047084 18.74671 2.29916 3.18259 -0.013995 -0.032225 -0.047084 9.04970 5.95367 3.17308 -0.013995 0.032225 -0.047084 9.55749 5.95367 6.19926 0.013995 0.032225 0.047084 3.52385 3.08035 3.20092 0.044913 0.017636 -0.005239 15.08333 3.08035 6.17142 -0.044913 0.017636 0.005239 24.78035 5.17248 6.18093 -0.044913 -0.017636 0.005239 13.22086 5.17248 3.21043 0.044913 -0.017636 -0.005239 11.93158 0.00000 7.89254 0.012567 0.000000 -0.018056 6.67560 0.00000 1.47979 -0.012567 0.000000 0.018056 1.63061 0.00000 2.29244 0.017495 0.000000 -0.035719 16.97657 0.00000 7.07989 -0.017495 0.000000 0.035719 0.25406 0.00000 3.04080 0.059168 0.000000 0.045555 18.35312 0.00000 6.33154 -0.059168 0.000000 -0.045555 10.52187 0.00000 7.18028 0.021477 0.000000 0.001928 8.08531 0.00000 2.19205 -0.021477 0.000000 -0.001928 8.97291 0.00000 7.52610 0.086278 0.000000 -0.065541 9.63427 0.00000 1.84623 -0.086278 0.000000 0.065541 4.25396 2.52733 6.79379 -0.071045 -0.011954 -0.036989 14.35322 2.52733 2.57854 0.071045 -0.011954 0.036989 24.05024 5.72550 2.58806 0.071045 0.011954 0.036989 13.95098 5.72550 6.80331 -0.071045 0.011954 -0.036989 3.05306 2.07569 5.85919 -0.013512 0.002896 0.001718 15.55413 2.07569 3.51314 0.013512 0.002896 -0.001718 25.25114 6.17714 3.52266 0.013512 -0.002896 -0.001718 12.75007 6.17714 5.86871 -0.013512 -0.002896 0.001718 20.72678 6.01044 1.42416 -0.013986 0.063886 -0.023715 17.27443 6.01044 7.96720 0.013986 0.063886 0.023715 7.57742 2.24239 7.95769 0.013986 -0.063886 0.023715 11.02976 2.24239 1.41465 -0.013986 -0.063886 -0.023715 19.45808 6.50000 2.22952 0.091746 -0.038755 -0.012611 18.54313 6.50000 7.16185 -0.091746 -0.038755 0.012611 8.84611 1.75283 7.15233 -0.091746 0.038755 0.012611 9.76107 1.75283 2.22000 0.091746 0.038755 -0.012611 20.10530 1.81692 6.12544 -0.007347 -0.000337 -0.044459 17.89591 1.81692 3.26592 0.007347 -0.000337 0.044459 8.19889 6.43591 3.25641 0.007347 0.000337 0.044459 10.40829 6.43591 6.11593 -0.007347 0.000337 -0.044459 18.71103 1.75650 6.82071 0.056211 -0.087274 0.039748 19.29018 1.75650 2.57066 -0.056211 -0.087274 -0.039748 9.59317 6.49633 2.56114 -0.056211 0.087274 -0.039748 9.01402 6.49633 6.81119 0.056211 0.087274 0.039748 3.64281 2.10532 3.10943 -0.015889 -0.015178 0.000588 14.96438 2.10532 6.26290 0.015889 -0.015178 -0.000588 24.66139 6.14751 6.27242 0.015889 0.015178 -0.000588 13.33982 6.14751 3.11894 -0.015889 0.015178 0.000588 22.08129 3.28128 2.72804 0.017854 -0.061004 0.023552 15.91992 3.28128 6.66332 -0.017854 -0.061004 -0.023552 6.22291 4.97155 6.65381 -0.017854 0.061004 -0.023552 12.38428 4.97155 2.71853 0.017854 0.061004 0.023552 12.85659 0.00000 7.53021 -0.016843 0.000000 0.021408 5.75060 0.00000 1.84212 0.016843 0.000000 -0.021408 11.98048 0.00000 8.87399 -0.020618 0.000000 -0.037387 6.62671 0.00000 0.49835 0.020618 0.000000 0.037387 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0567209142 eV energy without entropy= -688.0567209142 energy(sigma->0) = -688.05672091 d Force = 0.1201687E-01[ 0.704E-02, 0.170E-01] d Energy = 0.1275949E-01-0.743E-03 d Force =-0.7531353E+01[-0.756E+01,-0.750E+01] d Ewald =-0.1012551E+02 0.259E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012759 1 .order -0.012733 -0.017580 -0.007886 (g-gl).g = 0.603E-01 g.g = 0.630E-01 gl.gl = 0.144E+00 g(Force) = 0.589E-01 g(Stress)= 0.407E-02 ortho =-0.168E-03 gamma = 0.41987 trial = 0.27946 opt step = 0.50682 (harmonic = 0.50682) maximal distance =0.00849005 next E = -688.059903 (d E = -0.01594) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5150674E-02 (-0.1268777E+00) number of electron 559.9999958 magnetization augmentation part 35.1658613 magnetization free energy = -0.675743110796E+03 energy without entropy= -0.675743110796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1708014E-02 (-0.3100892E-02) number of electron 559.9999958 magnetization augmentation part 35.1553025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0724 1.0724 free energy = -0.675744818811E+03 energy without entropy= -0.675744818811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3562030E-03 (-0.8254803E-04) number of electron 559.9999958 magnetization augmentation part 35.1546173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 1.1013 1.8473 free energy = -0.675744462608E+03 energy without entropy= -0.675744462608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7799855E-04 (-0.5008672E-04) number of electron 559.9999958 magnetization augmentation part 35.1567010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4047 2.2198 0.9971 0.9971 free energy = -0.675744384609E+03 energy without entropy= -0.675744384609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.9032228E-06 (-0.8593084E-05) number of electron 559.9999958 magnetization augmentation part 35.1567010 magnetization free energy = -0.675744383706E+03 energy without entropy= -0.675744383706E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1979 2 -35.1979 3 -34.9289 4 -34.9289 5 -34.8662 6 -34.8662 7 -34.8662 8 -34.8662 9 -39.1237 10 -39.3854 11 -38.8471 12 -38.8471 13 -38.7592 14 -38.7592 15 -38.7592 16 -38.7592 17 -94.8901 18 -94.8901 19 -94.8901 20 -94.8901 21 -94.7329 22 -94.7329 23 -94.7329 24 -94.7329 25 -93.7517 26 -93.7517 27 -93.4297 28 -93.4297 29 -93.2076 30 -93.2076 31 -93.2076 32 -93.2076 33 -74.3016 34 -74.3016 35 -74.3016 36 -74.3016 37 -74.3725 38 -74.3725 39 -74.3725 40 -74.3725 41 -74.4287 42 -74.4287 43 -74.4287 44 -74.4287 45 -74.5159 46 -74.5159 47 -74.5159 48 -74.5159 49 -74.4114 50 -74.4114 51 -74.4114 52 -74.4114 53 -74.4528 54 -74.4528 55 -74.4528 56 -74.4528 57 -74.4612 58 -74.4612 59 -74.4612 60 -74.4612 61 -74.0547 62 -74.0547 63 -74.0547 64 -74.0547 65 -75.9001 66 -75.9001 67 -75.4906 68 -75.4906 69 -75.0990 70 -75.0990 71 -75.0990 72 -75.0990 73 -74.6353 74 -74.6353 75 -74.6353 76 -74.6353 77 -74.9668 78 -74.9668 79 -74.9668 80 -74.9668 81 -74.9589 82 -74.9589 83 -74.9589 84 -74.9589 85 -75.1382 86 -75.1382 87 -39.0011 88 -39.0011 89 -39.7612 90 -39.7612 91 -38.1882 92 -38.1882 93 -39.5897 94 -39.5897 95 -38.1963 96 -38.1963 97 -38.1963 98 -38.1963 99 -38.7471 100 -38.7471 101 -38.7471 102 -38.7471 103 -37.9741 104 -37.9742 105 -37.9741 106 -37.9742 107 -38.5043 108 -38.5043 109 -38.5043 110 -38.5043 111 -38.5995 112 -38.5995 113 -38.5995 114 -38.5995 115 -38.7311 116 -38.7311 117 -38.7311 118 -38.7311 119 -38.5438 120 -38.5437 121 -38.5438 122 -38.5437 123 -38.1707 124 -38.1708 125 -38.1707 126 -38.1708 127 -38.5819 128 -38.5819 129 -38.7356 130 -38.7356 E-fermi : -0.2427 XC(G=0): -8.6333 alpha+bet : -7.8665 Fermi energy: -0.2426968986 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9258 2.00000 2 -27.9258 2.00000 3 -27.6718 2.00000 4 -27.6717 2.00000 5 -27.6045 2.00000 6 -27.6044 2.00000 7 -27.5972 2.00000 8 -27.5972 2.00000 9 -23.3590 2.00000 10 -23.3484 2.00000 11 -23.2907 2.00000 12 -23.2874 2.00000 13 -23.1871 2.00000 14 -23.1803 2.00000 15 -23.1276 2.00000 16 -23.1217 2.00000 17 -20.6088 2.00000 18 -20.5990 2.00000 19 -20.3307 2.00000 20 -20.3140 2.00000 21 -19.8141 2.00000 22 -19.8111 2.00000 23 -19.7701 2.00000 24 -19.7474 2.00000 25 -19.7174 2.00000 26 -19.7078 2.00000 27 -19.6948 2.00000 28 -19.6870 2.00000 29 -19.6658 2.00000 30 -19.6646 2.00000 31 -19.6463 2.00000 32 -19.6163 2.00000 33 -19.5896 2.00000 34 -19.5768 2.00000 35 -19.4379 2.00000 36 -19.4378 2.00000 37 -19.3370 2.00000 38 -19.3289 2.00000 39 -19.1877 2.00000 40 -19.1497 2.00000 41 -19.1285 2.00000 42 -19.1176 2.00000 43 -19.0976 2.00000 44 -19.0724 2.00000 45 -19.0690 2.00000 46 -19.0638 2.00000 47 -19.0555 2.00000 48 -19.0230 2.00000 49 -19.0165 2.00000 50 -19.0028 2.00000 51 -18.9975 2.00000 52 -18.9749 2.00000 53 -18.9728 2.00000 54 -18.9565 2.00000 55 -18.9353 2.00000 56 -18.9108 2.00000 57 -18.9073 2.00000 58 -18.9061 2.00000 59 -18.8551 2.00000 60 -18.8335 2.00000 61 -18.7990 2.00000 62 -18.7807 2.00000 63 -13.3844 2.00000 64 -13.3835 2.00000 65 -12.9800 2.00000 66 -12.9769 2.00000 67 -12.9590 2.00000 68 -12.9576 2.00000 69 -12.8310 2.00000 70 -12.8308 2.00000 71 -11.4586 2.00000 72 -11.4586 2.00000 73 -11.4337 2.00000 74 -11.4308 2.00000 75 -11.3983 2.00000 76 -11.3980 2.00000 77 -11.2130 2.00000 78 -11.2061 2.00000 79 -11.2061 2.00000 80 -11.2027 2.00000 81 -11.1866 2.00000 82 -11.1827 2.00000 83 -11.1809 2.00000 84 -11.1686 2.00000 85 -11.1484 2.00000 86 -11.1462 2.00000 87 -11.1180 2.00000 88 -11.1162 2.00000 89 -11.1059 2.00000 90 -11.1049 2.00000 91 -11.1031 2.00000 92 -11.0947 2.00000 93 -11.0870 2.00000 94 -11.0843 2.00000 95 -9.4555 2.00000 96 -9.2700 2.00000 97 -9.2308 2.00000 98 -9.1162 2.00000 99 -9.0431 2.00000 100 -8.8457 2.00000 101 -8.8118 2.00000 102 -8.7006 2.00000 103 -8.4185 2.00000 104 -8.3994 2.00000 105 -8.2569 2.00000 106 -8.2281 2.00000 107 -7.8136 2.00000 108 -7.7508 2.00000 109 -7.7372 2.00000 110 -7.7234 2.00000 111 -7.6423 2.00000 112 -7.6381 2.00000 113 -7.5894 2.00000 114 -7.5526 2.00000 115 -7.5122 2.00000 116 -7.5117 2.00000 117 -7.5001 2.00000 118 -7.4963 2.00000 119 -7.4940 2.00000 120 -7.4110 2.00000 121 -7.3577 2.00000 122 -7.2973 2.00000 123 -7.2933 2.00000 124 -7.2047 2.00000 125 -6.9944 2.00000 126 -6.9591 2.00000 127 -6.9034 2.00000 128 -6.9019 2.00000 129 -6.7437 2.00000 130 -6.7029 2.00000 131 -6.5891 2.00000 132 -6.5734 2.00000 133 -6.5696 2.00000 134 -6.5546 2.00000 135 -6.5345 2.00000 136 -6.4114 2.00000 137 -6.3917 2.00000 138 -6.3326 2.00000 139 -6.2580 2.00000 140 -6.2395 2.00000 141 -6.2075 2.00000 142 -6.1873 2.00000 143 -6.1461 2.00000 144 -6.1374 2.00000 145 -6.0056 2.00000 146 -5.9849 2.00000 147 -5.8157 2.00000 148 -5.7584 2.00000 149 -5.5733 2.00000 150 -5.5725 2.00000 151 -5.3810 2.00000 152 -5.3149 2.00000 153 -5.2820 2.00000 154 -5.2752 2.00000 155 -4.9374 2.00000 156 -4.8666 2.00000 157 -4.8544 2.00000 158 -4.6834 2.00000 159 -4.6595 2.00000 160 -4.5793 2.00000 161 -4.5601 2.00000 162 -4.4397 2.00000 163 -4.4250 2.00000 164 -4.2779 2.00000 165 -4.2442 2.00000 166 -4.1733 2.00000 167 -4.0686 2.00000 168 -4.0199 2.00000 169 -3.9182 2.00000 170 -3.7267 2.00000 171 -3.6525 2.00000 172 -3.6253 2.00000 173 -3.5161 2.00000 174 -3.5156 2.00000 175 -3.5051 2.00000 176 -3.4770 2.00000 177 -3.4714 2.00000 178 -3.3935 2.00000 179 -3.3777 2.00000 180 -3.3472 2.00000 181 -3.3318 2.00000 182 -3.2729 2.00000 183 -3.2513 2.00000 184 -3.2351 2.00000 185 -3.2152 2.00000 186 -3.1898 2.00000 187 -3.1517 2.00000 188 -3.1196 2.00000 189 -3.0957 2.00000 190 -3.0429 2.00000 191 -3.0120 2.00000 192 -3.0113 2.00000 193 -3.0021 2.00000 194 -2.9890 2.00000 195 -2.9379 2.00000 196 -2.9123 2.00000 197 -2.8764 2.00000 198 -2.8472 2.00000 199 -2.8108 2.00000 200 -2.7892 2.00000 201 -2.7631 2.00000 202 -2.6644 2.00000 203 -2.6345 2.00000 204 -2.6167 2.00000 205 -2.5890 2.00000 206 -2.5700 2.00000 207 -2.5430 2.00000 208 -2.4902 2.00000 209 -2.4424 2.00000 210 -2.4256 2.00000 211 -2.4205 2.00000 212 -2.3188 2.00000 213 -2.2992 2.00000 214 -2.2897 2.00000 215 -2.2855 2.00000 216 -2.2670 2.00000 217 -2.2668 2.00000 218 -2.1671 2.00000 219 -2.1092 2.00000 220 -2.0613 2.00000 221 -2.0463 2.00000 222 -2.0370 2.00000 223 -2.0316 2.00000 224 -1.7942 2.00000 225 -1.7863 2.00000 226 -1.7852 2.00000 227 -1.7767 2.00000 228 -1.7107 2.00000 229 -1.6415 2.00000 230 -1.6283 2.00000 231 -1.6102 2.00000 232 -1.5759 2.00000 233 -1.5576 2.00000 234 -1.5502 2.00000 235 -1.5147 2.00000 236 -1.4769 2.00000 237 -1.4693 2.00000 238 -1.4177 2.00000 239 -1.3515 2.00000 240 -1.3392 2.00000 241 -1.3317 2.00000 242 -1.3149 2.00000 243 -1.2439 2.00000 244 -1.2057 2.00000 245 -1.2046 2.00000 246 -1.1365 2.00000 247 -1.1093 2.00000 248 -1.1082 2.00000 249 -1.0808 2.00000 250 -1.0492 2.00000 251 -1.0318 2.00000 252 -1.0050 2.00000 253 -1.0040 2.00000 254 -0.9812 2.00000 255 -0.9671 2.00000 256 -0.9491 2.00000 257 -0.9126 2.00000 258 -0.9029 2.00000 259 -0.8984 2.00000 260 -0.8941 2.00000 261 -0.8889 2.00000 262 -0.8721 2.00000 263 -0.8453 2.00000 264 -0.8207 2.00000 265 -0.7810 2.00000 266 -0.7731 2.00000 267 -0.7673 2.00000 268 -0.7511 2.00000 269 -0.7325 2.00000 270 -0.7187 2.00000 271 -0.7179 2.00000 272 -0.7151 2.00000 273 -0.6948 2.00000 274 -0.6720 2.00000 275 -0.5933 2.00000 276 -0.5903 2.00000 277 -0.5895 2.00000 278 -0.5655 2.00000 279 -0.4961 2.00000 280 -0.4767 2.00000 281 4.5359 0.00000 282 5.4600 0.00000 283 5.8157 0.00000 284 6.1900 0.00000 285 6.2590 0.00000 286 6.4712 0.00000 287 6.5561 0.00000 288 6.6477 0.00000 289 6.6573 0.00000 290 6.6818 0.00000 291 7.0386 0.00000 292 7.0613 0.00000 293 7.0695 0.00000 294 7.1909 0.00000 295 7.2625 0.00000 296 7.3307 0.00000 297 7.4172 0.00000 298 7.4372 0.00000 299 7.5459 0.00000 300 7.5894 0.00000 301 7.6449 0.00000 302 7.7054 0.00000 303 7.7057 0.00000 304 7.7847 0.00000 305 7.8016 0.00000 306 7.8330 0.00000 307 7.9249 0.00000 308 7.9466 0.00000 309 7.9528 0.00000 310 7.9602 0.00000 311 8.0154 0.00000 312 8.0898 0.00000 313 8.0921 0.00000 314 8.0928 0.00000 315 8.1644 0.00000 316 8.1900 0.00000 317 8.2236 0.00000 318 8.2327 0.00000 319 8.2613 0.00000 320 8.2730 0.00000 321 8.2868 0.00000 322 8.2946 0.00000 323 8.3940 0.00000 324 8.4256 0.00000 325 8.4402 0.00000 326 8.4529 0.00000 327 8.5131 0.00000 328 8.5205 0.00000 329 8.5219 0.00000 330 8.6480 0.00000 331 8.6992 0.00000 332 8.6994 0.00000 333 8.7211 0.00000 334 8.7563 0.00000 335 8.7814 0.00000 336 8.8410 0.00000 337 8.8456 0.00000 338 8.9070 0.00000 339 8.9189 0.00000 340 8.9491 0.00000 341 8.9499 0.00000 342 8.9516 0.00000 343 9.0158 0.00000 344 9.0161 0.00000 345 9.0737 0.00000 346 9.0818 0.00000 347 9.1009 0.00000 348 9.1730 0.00000 349 9.2144 0.00000 350 9.2152 0.00000 351 9.2308 0.00000 352 9.2348 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9258 2.00000 2 -27.9258 2.00000 3 -27.6718 2.00000 4 -27.6718 2.00000 5 -27.6045 2.00000 6 -27.6045 2.00000 7 -27.5972 2.00000 8 -27.5972 2.00000 9 -23.3580 2.00000 10 -23.3494 2.00000 11 -23.2917 2.00000 12 -23.2864 2.00000 13 -23.1878 2.00000 14 -23.1797 2.00000 15 -23.1269 2.00000 16 -23.1223 2.00000 17 -20.6089 2.00000 18 -20.5990 2.00000 19 -20.3307 2.00000 20 -20.3142 2.00000 21 -19.8133 2.00000 22 -19.8125 2.00000 23 -19.7656 2.00000 24 -19.7517 2.00000 25 -19.7178 2.00000 26 -19.7125 2.00000 27 -19.6889 2.00000 28 -19.6829 2.00000 29 -19.6667 2.00000 30 -19.6658 2.00000 31 -19.6410 2.00000 32 -19.6317 2.00000 33 -19.5819 2.00000 34 -19.5775 2.00000 35 -19.4380 2.00000 36 -19.4366 2.00000 37 -19.3357 2.00000 38 -19.3304 2.00000 39 -19.1873 2.00000 40 -19.1548 2.00000 41 -19.1307 2.00000 42 -19.1139 2.00000 43 -19.0902 2.00000 44 -19.0825 2.00000 45 -19.0685 2.00000 46 -19.0570 2.00000 47 -19.0519 2.00000 48 -19.0319 2.00000 49 -19.0182 2.00000 50 -18.9968 2.00000 51 -18.9942 2.00000 52 -18.9813 2.00000 53 -18.9710 2.00000 54 -18.9568 2.00000 55 -18.9340 2.00000 56 -18.9146 2.00000 57 -18.9059 2.00000 58 -18.9045 2.00000 59 -18.8542 2.00000 60 -18.8340 2.00000 61 -18.7997 2.00000 62 -18.7803 2.00000 63 -13.3841 2.00000 64 -13.3838 2.00000 65 -12.9792 2.00000 66 -12.9777 2.00000 67 -12.9587 2.00000 68 -12.9579 2.00000 69 -12.8314 2.00000 70 -12.8302 2.00000 71 -11.4590 2.00000 72 -11.4584 2.00000 73 -11.4328 2.00000 74 -11.4317 2.00000 75 -11.3983 2.00000 76 -11.3980 2.00000 77 -11.2106 2.00000 78 -11.2104 2.00000 79 -11.2044 2.00000 80 -11.2043 2.00000 81 -11.1840 2.00000 82 -11.1829 2.00000 83 -11.1764 2.00000 84 -11.1753 2.00000 85 -11.1466 2.00000 86 -11.1465 2.00000 87 -11.1175 2.00000 88 -11.1174 2.00000 89 -11.1060 2.00000 90 -11.1052 2.00000 91 -11.0995 2.00000 92 -11.0991 2.00000 93 -11.0852 2.00000 94 -11.0851 2.00000 95 -9.4245 2.00000 96 -9.3445 2.00000 97 -9.1942 2.00000 98 -9.1179 2.00000 99 -8.9858 2.00000 100 -8.9123 2.00000 101 -8.7728 2.00000 102 -8.7266 2.00000 103 -8.4186 2.00000 104 -8.3998 2.00000 105 -8.2552 2.00000 106 -8.2262 2.00000 107 -7.8086 2.00000 108 -7.7504 2.00000 109 -7.7418 2.00000 110 -7.7270 2.00000 111 -7.6366 2.00000 112 -7.6205 2.00000 113 -7.5947 2.00000 114 -7.5607 2.00000 115 -7.5208 2.00000 116 -7.5121 2.00000 117 -7.5026 2.00000 118 -7.4794 2.00000 119 -7.4560 2.00000 120 -7.4310 2.00000 121 -7.3722 2.00000 122 -7.3192 2.00000 123 -7.2761 2.00000 124 -7.2086 2.00000 125 -7.0034 2.00000 126 -6.9649 2.00000 127 -6.9292 2.00000 128 -6.9256 2.00000 129 -6.6650 2.00000 130 -6.6579 2.00000 131 -6.6468 2.00000 132 -6.6251 2.00000 133 -6.5438 2.00000 134 -6.5425 2.00000 135 -6.4768 2.00000 136 -6.4233 2.00000 137 -6.3994 2.00000 138 -6.3807 2.00000 139 -6.2457 2.00000 140 -6.2404 2.00000 141 -6.2069 2.00000 142 -6.1917 2.00000 143 -6.1392 2.00000 144 -6.1388 2.00000 145 -6.0152 2.00000 146 -5.9740 2.00000 147 -5.8046 2.00000 148 -5.7700 2.00000 149 -5.5707 2.00000 150 -5.5655 2.00000 151 -5.3820 2.00000 152 -5.3068 2.00000 153 -5.2905 2.00000 154 -5.2844 2.00000 155 -4.8949 2.00000 156 -4.8926 2.00000 157 -4.8218 2.00000 158 -4.7386 2.00000 159 -4.6660 2.00000 160 -4.5594 2.00000 161 -4.5396 2.00000 162 -4.4543 2.00000 163 -4.4370 2.00000 164 -4.2585 2.00000 165 -4.2527 2.00000 166 -4.1860 2.00000 167 -4.0614 2.00000 168 -4.0278 2.00000 169 -3.9282 2.00000 170 -3.7353 2.00000 171 -3.6245 2.00000 172 -3.5922 2.00000 173 -3.5536 2.00000 174 -3.5516 2.00000 175 -3.4902 2.00000 176 -3.4771 2.00000 177 -3.4411 2.00000 178 -3.4271 2.00000 179 -3.3841 2.00000 180 -3.3827 2.00000 181 -3.3007 2.00000 182 -3.2785 2.00000 183 -3.2282 2.00000 184 -3.2146 2.00000 185 -3.1835 2.00000 186 -3.1745 2.00000 187 -3.1550 2.00000 188 -3.1396 2.00000 189 -3.0954 2.00000 190 -3.0887 2.00000 191 -3.0233 2.00000 192 -3.0069 2.00000 193 -2.9873 2.00000 194 -2.9701 2.00000 195 -2.9356 2.00000 196 -2.9157 2.00000 197 -2.9082 2.00000 198 -2.8801 2.00000 199 -2.8233 2.00000 200 -2.7762 2.00000 201 -2.7063 2.00000 202 -2.7008 2.00000 203 -2.6146 2.00000 204 -2.6131 2.00000 205 -2.5837 2.00000 206 -2.5744 2.00000 207 -2.5091 2.00000 208 -2.4912 2.00000 209 -2.4549 2.00000 210 -2.4212 2.00000 211 -2.3464 2.00000 212 -2.3343 2.00000 213 -2.3226 2.00000 214 -2.3037 2.00000 215 -2.2907 2.00000 216 -2.2830 2.00000 217 -2.2218 2.00000 218 -2.2100 2.00000 219 -2.1031 2.00000 220 -2.0755 2.00000 221 -2.0569 2.00000 222 -2.0477 2.00000 223 -1.9832 2.00000 224 -1.8206 2.00000 225 -1.8045 2.00000 226 -1.7744 2.00000 227 -1.7495 2.00000 228 -1.7393 2.00000 229 -1.6248 2.00000 230 -1.6186 2.00000 231 -1.5943 2.00000 232 -1.5917 2.00000 233 -1.5809 2.00000 234 -1.5358 2.00000 235 -1.4990 2.00000 236 -1.4919 2.00000 237 -1.4711 2.00000 238 -1.4316 2.00000 239 -1.3508 2.00000 240 -1.3417 2.00000 241 -1.3256 2.00000 242 -1.3165 2.00000 243 -1.2439 2.00000 244 -1.2381 2.00000 245 -1.1902 2.00000 246 -1.1393 2.00000 247 -1.1078 2.00000 248 -1.0984 2.00000 249 -1.0508 2.00000 250 -1.0393 2.00000 251 -1.0370 2.00000 252 -1.0155 2.00000 253 -1.0123 2.00000 254 -0.9907 2.00000 255 -0.9691 2.00000 256 -0.9624 2.00000 257 -0.9211 2.00000 258 -0.9046 2.00000 259 -0.9000 2.00000 260 -0.8865 2.00000 261 -0.8735 2.00000 262 -0.8646 2.00000 263 -0.8155 2.00000 264 -0.7980 2.00000 265 -0.7902 2.00000 266 -0.7813 2.00000 267 -0.7627 2.00000 268 -0.7620 2.00000 269 -0.7412 2.00000 270 -0.7366 2.00000 271 -0.7194 2.00000 272 -0.7112 2.00000 273 -0.6906 2.00000 274 -0.6864 2.00000 275 -0.6209 2.00000 276 -0.5914 2.00000 277 -0.5845 2.00000 278 -0.5296 2.00000 279 -0.5048 2.00000 280 -0.4857 2.00000 281 4.8724 0.00000 282 4.9907 0.00000 283 5.8984 0.00000 284 6.0549 0.00000 285 6.2930 0.00000 286 6.3863 0.00000 287 6.5066 0.00000 288 6.6634 0.00000 289 6.7237 0.00000 290 6.9364 0.00000 291 6.9771 0.00000 292 7.0446 0.00000 293 7.2008 0.00000 294 7.2336 0.00000 295 7.3223 0.00000 296 7.3344 0.00000 297 7.3834 0.00000 298 7.5035 0.00000 299 7.5331 0.00000 300 7.5940 0.00000 301 7.6095 0.00000 302 7.6690 0.00000 303 7.7209 0.00000 304 7.7721 0.00000 305 7.7885 0.00000 306 7.8042 0.00000 307 7.8561 0.00000 308 7.9080 0.00000 309 7.9640 0.00000 310 7.9739 0.00000 311 7.9900 0.00000 312 8.0396 0.00000 313 8.0762 0.00000 314 8.1395 0.00000 315 8.1433 0.00000 316 8.1713 0.00000 317 8.1948 0.00000 318 8.2228 0.00000 319 8.2446 0.00000 320 8.2486 0.00000 321 8.3144 0.00000 322 8.3258 0.00000 323 8.4007 0.00000 324 8.4391 0.00000 325 8.4426 0.00000 326 8.5110 0.00000 327 8.5342 0.00000 328 8.5807 0.00000 329 8.5854 0.00000 330 8.6338 0.00000 331 8.6483 0.00000 332 8.7088 0.00000 333 8.7202 0.00000 334 8.7623 0.00000 335 8.7797 0.00000 336 8.7928 0.00000 337 8.8436 0.00000 338 8.8683 0.00000 339 8.8811 0.00000 340 8.9049 0.00000 341 8.9192 0.00000 342 8.9524 0.00000 343 8.9696 0.00000 344 9.0476 0.00000 345 9.0888 0.00000 346 9.1090 0.00000 347 9.1255 0.00000 348 9.1674 0.00000 349 9.2041 0.00000 350 9.2426 0.00000 351 9.2757 0.00000 352 9.2814 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9258 2.00000 2 -27.9258 2.00000 3 -27.6718 2.00000 4 -27.6718 2.00000 5 -27.6045 2.00000 6 -27.6044 2.00000 7 -27.5972 2.00000 8 -27.5972 2.00000 9 -23.3571 2.00000 10 -23.3503 2.00000 11 -23.2928 2.00000 12 -23.2854 2.00000 13 -23.1884 2.00000 14 -23.1790 2.00000 15 -23.1263 2.00000 16 -23.1230 2.00000 17 -20.6089 2.00000 18 -20.5990 2.00000 19 -20.3306 2.00000 20 -20.3142 2.00000 21 -19.8142 2.00000 22 -19.8122 2.00000 23 -19.7605 2.00000 24 -19.7561 2.00000 25 -19.7230 2.00000 26 -19.7115 2.00000 27 -19.6843 2.00000 28 -19.6830 2.00000 29 -19.6672 2.00000 30 -19.6611 2.00000 31 -19.6462 2.00000 32 -19.6324 2.00000 33 -19.5869 2.00000 34 -19.5715 2.00000 35 -19.4383 2.00000 36 -19.4367 2.00000 37 -19.3348 2.00000 38 -19.3312 2.00000 39 -19.1868 2.00000 40 -19.1591 2.00000 41 -19.1341 2.00000 42 -19.1082 2.00000 43 -19.0903 2.00000 44 -19.0762 2.00000 45 -19.0696 2.00000 46 -19.0566 2.00000 47 -19.0556 2.00000 48 -19.0344 2.00000 49 -19.0123 2.00000 50 -18.9982 2.00000 51 -18.9964 2.00000 52 -18.9814 2.00000 53 -18.9775 2.00000 54 -18.9531 2.00000 55 -18.9286 2.00000 56 -18.9158 2.00000 57 -18.9089 2.00000 58 -18.9039 2.00000 59 -18.8533 2.00000 60 -18.8347 2.00000 61 -18.8005 2.00000 62 -18.7799 2.00000 63 -13.3847 2.00000 64 -13.3832 2.00000 65 -12.9807 2.00000 66 -12.9764 2.00000 67 -12.9594 2.00000 68 -12.9570 2.00000 69 -12.8319 2.00000 70 -12.8295 2.00000 71 -11.4594 2.00000 72 -11.4581 2.00000 73 -11.4325 2.00000 74 -11.4319 2.00000 75 -11.3981 2.00000 76 -11.3981 2.00000 77 -11.2123 2.00000 78 -11.2064 2.00000 79 -11.2060 2.00000 80 -11.2024 2.00000 81 -11.1884 2.00000 82 -11.1824 2.00000 83 -11.1804 2.00000 84 -11.1696 2.00000 85 -11.1496 2.00000 86 -11.1457 2.00000 87 -11.1183 2.00000 88 -11.1157 2.00000 89 -11.1074 2.00000 90 -11.1038 2.00000 91 -11.1037 2.00000 92 -11.0940 2.00000 93 -11.0870 2.00000 94 -11.0844 2.00000 95 -9.4591 2.00000 96 -9.2553 2.00000 97 -9.2069 2.00000 98 -9.0766 2.00000 99 -9.0764 2.00000 100 -8.9001 2.00000 101 -8.8669 2.00000 102 -8.6257 2.00000 103 -8.4186 2.00000 104 -8.4047 2.00000 105 -8.2561 2.00000 106 -8.2266 2.00000 107 -7.8067 2.00000 108 -7.7546 2.00000 109 -7.7362 2.00000 110 -7.7327 2.00000 111 -7.6427 2.00000 112 -7.5898 2.00000 113 -7.5802 2.00000 114 -7.5716 2.00000 115 -7.5484 2.00000 116 -7.5128 2.00000 117 -7.4911 2.00000 118 -7.4909 2.00000 119 -7.4419 2.00000 120 -7.4278 2.00000 121 -7.3840 2.00000 122 -7.3378 2.00000 123 -7.2936 2.00000 124 -7.2070 2.00000 125 -7.0000 2.00000 126 -6.9351 2.00000 127 -6.9311 2.00000 128 -6.8880 2.00000 129 -6.7534 2.00000 130 -6.7174 2.00000 131 -6.5922 2.00000 132 -6.5678 2.00000 133 -6.5677 2.00000 134 -6.4937 2.00000 135 -6.4773 2.00000 136 -6.4220 2.00000 137 -6.4190 2.00000 138 -6.3970 2.00000 139 -6.2685 2.00000 140 -6.2233 2.00000 141 -6.2034 2.00000 142 -6.1797 2.00000 143 -6.1513 2.00000 144 -6.1324 2.00000 145 -6.0283 2.00000 146 -5.9586 2.00000 147 -5.7948 2.00000 148 -5.7821 2.00000 149 -5.5697 2.00000 150 -5.5582 2.00000 151 -5.3818 2.00000 152 -5.3426 2.00000 153 -5.3053 2.00000 154 -5.2367 2.00000 155 -4.9168 2.00000 156 -4.8715 2.00000 157 -4.7710 2.00000 158 -4.7661 2.00000 159 -4.7038 2.00000 160 -4.5300 2.00000 161 -4.5279 2.00000 162 -4.5165 2.00000 163 -4.4077 2.00000 164 -4.2580 2.00000 165 -4.2466 2.00000 166 -4.2033 2.00000 167 -4.0659 2.00000 168 -4.0148 2.00000 169 -3.9325 2.00000 170 -3.7191 2.00000 171 -3.6423 2.00000 172 -3.6295 2.00000 173 -3.5763 2.00000 174 -3.5128 2.00000 175 -3.4994 2.00000 176 -3.4593 2.00000 177 -3.4422 2.00000 178 -3.4351 2.00000 179 -3.4106 2.00000 180 -3.3606 2.00000 181 -3.2971 2.00000 182 -3.2793 2.00000 183 -3.2394 2.00000 184 -3.2222 2.00000 185 -3.2160 2.00000 186 -3.1304 2.00000 187 -3.1295 2.00000 188 -3.1215 2.00000 189 -3.0979 2.00000 190 -3.0969 2.00000 191 -3.0075 2.00000 192 -3.0048 2.00000 193 -3.0011 2.00000 194 -2.9408 2.00000 195 -2.9304 2.00000 196 -2.9254 2.00000 197 -2.9048 2.00000 198 -2.8982 2.00000 199 -2.7941 2.00000 200 -2.7762 2.00000 201 -2.7107 2.00000 202 -2.6336 2.00000 203 -2.6262 2.00000 204 -2.6212 2.00000 205 -2.5891 2.00000 206 -2.5858 2.00000 207 -2.5778 2.00000 208 -2.4664 2.00000 209 -2.4559 2.00000 210 -2.4147 2.00000 211 -2.3664 2.00000 212 -2.3544 2.00000 213 -2.3289 2.00000 214 -2.2864 2.00000 215 -2.2770 2.00000 216 -2.2677 2.00000 217 -2.2361 2.00000 218 -2.1980 2.00000 219 -2.1275 2.00000 220 -2.0654 2.00000 221 -2.0484 2.00000 222 -2.0308 2.00000 223 -2.0170 2.00000 224 -1.8244 2.00000 225 -1.8021 2.00000 226 -1.7944 2.00000 227 -1.7396 2.00000 228 -1.7221 2.00000 229 -1.6451 2.00000 230 -1.6093 2.00000 231 -1.6040 2.00000 232 -1.5802 2.00000 233 -1.5433 2.00000 234 -1.5320 2.00000 235 -1.5194 2.00000 236 -1.5095 2.00000 237 -1.4623 2.00000 238 -1.4283 2.00000 239 -1.3554 2.00000 240 -1.3484 2.00000 241 -1.3269 2.00000 242 -1.3118 2.00000 243 -1.2996 2.00000 244 -1.2221 2.00000 245 -1.2010 2.00000 246 -1.1254 2.00000 247 -1.0954 2.00000 248 -1.0861 2.00000 249 -1.0661 2.00000 250 -1.0356 2.00000 251 -1.0246 2.00000 252 -1.0211 2.00000 253 -1.0003 2.00000 254 -0.9964 2.00000 255 -0.9682 2.00000 256 -0.9284 2.00000 257 -0.9177 2.00000 258 -0.9164 2.00000 259 -0.8989 2.00000 260 -0.8866 2.00000 261 -0.8488 2.00000 262 -0.8370 2.00000 263 -0.8343 2.00000 264 -0.8299 2.00000 265 -0.8057 2.00000 266 -0.7822 2.00000 267 -0.7815 2.00000 268 -0.7797 2.00000 269 -0.7342 2.00000 270 -0.7333 2.00000 271 -0.7072 2.00000 272 -0.6996 2.00000 273 -0.6987 2.00000 274 -0.6903 2.00000 275 -0.6153 2.00000 276 -0.6104 2.00000 277 -0.5827 2.00000 278 -0.5369 2.00000 279 -0.4909 2.00000 280 -0.4799 2.00000 281 5.0230 0.00000 282 5.1999 0.00000 283 5.2951 0.00000 284 6.0658 0.00000 285 6.2594 0.00000 286 6.4682 0.00000 287 6.5902 0.00000 288 6.6557 0.00000 289 6.7879 0.00000 290 6.8055 0.00000 291 7.0775 0.00000 292 7.1090 0.00000 293 7.2082 0.00000 294 7.2429 0.00000 295 7.3418 0.00000 296 7.4184 0.00000 297 7.5077 0.00000 298 7.5141 0.00000 299 7.5307 0.00000 300 7.5872 0.00000 301 7.5893 0.00000 302 7.6823 0.00000 303 7.7481 0.00000 304 7.7893 0.00000 305 7.7921 0.00000 306 7.8166 0.00000 307 7.8231 0.00000 308 7.8993 0.00000 309 7.9097 0.00000 310 7.9338 0.00000 311 7.9749 0.00000 312 7.9986 0.00000 313 8.0721 0.00000 314 8.0857 0.00000 315 8.1097 0.00000 316 8.1860 0.00000 317 8.2476 0.00000 318 8.2499 0.00000 319 8.2619 0.00000 320 8.2806 0.00000 321 8.3047 0.00000 322 8.3673 0.00000 323 8.3869 0.00000 324 8.4296 0.00000 325 8.4372 0.00000 326 8.4815 0.00000 327 8.5054 0.00000 328 8.5482 0.00000 329 8.5912 0.00000 330 8.6006 0.00000 331 8.6284 0.00000 332 8.6823 0.00000 333 8.7455 0.00000 334 8.7478 0.00000 335 8.7492 0.00000 336 8.7994 0.00000 337 8.8272 0.00000 338 8.8283 0.00000 339 8.8339 0.00000 340 8.9407 0.00000 341 8.9463 0.00000 342 8.9901 0.00000 343 9.0166 0.00000 344 9.0210 0.00000 345 9.0252 0.00000 346 9.0581 0.00000 347 9.1084 0.00000 348 9.2055 0.00000 349 9.2455 0.00000 350 9.2514 0.00000 351 9.2791 0.00000 352 9.3064 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9258 2.00000 2 -27.9258 2.00000 3 -27.6718 2.00000 4 -27.6717 2.00000 5 -27.6045 2.00000 6 -27.6044 2.00000 7 -27.5972 2.00000 8 -27.5972 2.00000 9 -23.3585 2.00000 10 -23.3479 2.00000 11 -23.2905 2.00000 12 -23.2871 2.00000 13 -23.1875 2.00000 14 -23.1807 2.00000 15 -23.1278 2.00000 16 -23.1218 2.00000 17 -20.6043 2.00000 18 -20.6035 2.00000 19 -20.3254 2.00000 20 -20.3195 2.00000 21 -19.8188 2.00000 22 -19.8100 2.00000 23 -19.7979 2.00000 24 -19.7197 2.00000 25 -19.7167 2.00000 26 -19.7074 2.00000 27 -19.7012 2.00000 28 -19.6708 2.00000 29 -19.6659 2.00000 30 -19.6602 2.00000 31 -19.6388 2.00000 32 -19.6295 2.00000 33 -19.5833 2.00000 34 -19.5808 2.00000 35 -19.4797 2.00000 36 -19.3902 2.00000 37 -19.3631 2.00000 38 -19.2995 2.00000 39 -19.1820 2.00000 40 -19.1490 2.00000 41 -19.1289 2.00000 42 -19.1207 2.00000 43 -19.0921 2.00000 44 -19.0770 2.00000 45 -19.0719 2.00000 46 -19.0638 2.00000 47 -19.0602 2.00000 48 -19.0317 2.00000 49 -19.0210 2.00000 50 -19.0020 2.00000 51 -18.9934 2.00000 52 -18.9750 2.00000 53 -18.9739 2.00000 54 -18.9582 2.00000 55 -18.9337 2.00000 56 -18.9158 2.00000 57 -18.9109 2.00000 58 -18.9007 2.00000 59 -18.8543 2.00000 60 -18.8325 2.00000 61 -18.7986 2.00000 62 -18.7803 2.00000 63 -13.3880 2.00000 64 -13.3880 2.00000 65 -12.9792 2.00000 66 -12.9754 2.00000 67 -12.9523 2.00000 68 -12.9523 2.00000 69 -12.8316 2.00000 70 -12.8297 2.00000 71 -11.4606 2.00000 72 -11.4595 2.00000 73 -11.4333 2.00000 74 -11.4316 2.00000 75 -11.4028 2.00000 76 -11.4023 2.00000 77 -11.2128 2.00000 78 -11.2069 2.00000 79 -11.2031 2.00000 80 -11.1999 2.00000 81 -11.1863 2.00000 82 -11.1825 2.00000 83 -11.1818 2.00000 84 -11.1693 2.00000 85 -11.1483 2.00000 86 -11.1460 2.00000 87 -11.1177 2.00000 88 -11.1158 2.00000 89 -11.1076 2.00000 90 -11.1046 2.00000 91 -11.1023 2.00000 92 -11.0957 2.00000 93 -11.0871 2.00000 94 -11.0841 2.00000 95 -9.3612 2.00000 96 -9.2316 2.00000 97 -9.1556 2.00000 98 -9.1294 2.00000 99 -8.9933 2.00000 100 -8.9633 2.00000 101 -8.9223 2.00000 102 -8.8140 2.00000 103 -8.4112 2.00000 104 -8.4085 2.00000 105 -8.2486 2.00000 106 -8.2431 2.00000 107 -7.7836 2.00000 108 -7.7700 2.00000 109 -7.7403 2.00000 110 -7.7374 2.00000 111 -7.6401 2.00000 112 -7.6121 2.00000 113 -7.5835 2.00000 114 -7.5431 2.00000 115 -7.5234 2.00000 116 -7.5134 2.00000 117 -7.5063 2.00000 118 -7.4662 2.00000 119 -7.4584 2.00000 120 -7.4219 2.00000 121 -7.3610 2.00000 122 -7.3033 2.00000 123 -7.2986 2.00000 124 -7.2055 2.00000 125 -6.9992 2.00000 126 -6.9924 2.00000 127 -6.8633 2.00000 128 -6.8266 2.00000 129 -6.7217 2.00000 130 -6.7107 2.00000 131 -6.6124 2.00000 132 -6.5753 2.00000 133 -6.5474 2.00000 134 -6.4832 2.00000 135 -6.4733 2.00000 136 -6.4007 2.00000 137 -6.3625 2.00000 138 -6.3419 2.00000 139 -6.3242 2.00000 140 -6.3129 2.00000 141 -6.2876 2.00000 142 -6.1738 2.00000 143 -6.1626 2.00000 144 -6.1536 2.00000 145 -5.9911 2.00000 146 -5.9851 2.00000 147 -5.8163 2.00000 148 -5.7463 2.00000 149 -5.5895 2.00000 150 -5.5708 2.00000 151 -5.3928 2.00000 152 -5.2975 2.00000 153 -5.2521 2.00000 154 -5.2447 2.00000 155 -4.9557 2.00000 156 -4.8792 2.00000 157 -4.8308 2.00000 158 -4.6970 2.00000 159 -4.6728 2.00000 160 -4.6067 2.00000 161 -4.5296 2.00000 162 -4.4516 2.00000 163 -4.4089 2.00000 164 -4.2609 2.00000 165 -4.2440 2.00000 166 -4.1940 2.00000 167 -4.0772 2.00000 168 -3.9922 2.00000 169 -3.8922 2.00000 170 -3.8201 2.00000 171 -3.6529 2.00000 172 -3.5825 2.00000 173 -3.5644 2.00000 174 -3.5568 2.00000 175 -3.5105 2.00000 176 -3.4443 2.00000 177 -3.4317 2.00000 178 -3.4241 2.00000 179 -3.4197 2.00000 180 -3.3694 2.00000 181 -3.2240 2.00000 182 -3.2133 2.00000 183 -3.1891 2.00000 184 -3.1839 2.00000 185 -3.1819 2.00000 186 -3.1514 2.00000 187 -3.1333 2.00000 188 -3.1235 2.00000 189 -3.0881 2.00000 190 -3.0880 2.00000 191 -3.0802 2.00000 192 -3.0193 2.00000 193 -3.0191 2.00000 194 -2.9798 2.00000 195 -2.9373 2.00000 196 -2.8948 2.00000 197 -2.8593 2.00000 198 -2.8513 2.00000 199 -2.8453 2.00000 200 -2.7821 2.00000 201 -2.7189 2.00000 202 -2.6920 2.00000 203 -2.6598 2.00000 204 -2.6580 2.00000 205 -2.6156 2.00000 206 -2.5829 2.00000 207 -2.5567 2.00000 208 -2.5432 2.00000 209 -2.4637 2.00000 210 -2.4514 2.00000 211 -2.4360 2.00000 212 -2.4024 2.00000 213 -2.2848 2.00000 214 -2.2519 2.00000 215 -2.2515 2.00000 216 -2.2125 2.00000 217 -2.2091 2.00000 218 -2.1525 2.00000 219 -2.0981 2.00000 220 -2.0649 2.00000 221 -1.9996 2.00000 222 -1.9861 2.00000 223 -1.8799 2.00000 224 -1.8123 2.00000 225 -1.8027 2.00000 226 -1.7886 2.00000 227 -1.7810 2.00000 228 -1.7041 2.00000 229 -1.6535 2.00000 230 -1.6468 2.00000 231 -1.6156 2.00000 232 -1.6020 2.00000 233 -1.5846 2.00000 234 -1.5580 2.00000 235 -1.5552 2.00000 236 -1.5525 2.00000 237 -1.5035 2.00000 238 -1.4618 2.00000 239 -1.3606 2.00000 240 -1.3220 2.00000 241 -1.3184 2.00000 242 -1.3143 2.00000 243 -1.2159 2.00000 244 -1.1979 2.00000 245 -1.1489 2.00000 246 -1.1204 2.00000 247 -1.1141 2.00000 248 -1.1032 2.00000 249 -1.0838 2.00000 250 -1.0424 2.00000 251 -1.0365 2.00000 252 -1.0293 2.00000 253 -0.9928 2.00000 254 -0.9856 2.00000 255 -0.9698 2.00000 256 -0.9550 2.00000 257 -0.9315 2.00000 258 -0.9123 2.00000 259 -0.9011 2.00000 260 -0.8915 2.00000 261 -0.8805 2.00000 262 -0.8400 2.00000 263 -0.8174 2.00000 264 -0.8167 2.00000 265 -0.8164 2.00000 266 -0.8045 2.00000 267 -0.7933 2.00000 268 -0.7905 2.00000 269 -0.7604 2.00000 270 -0.7532 2.00000 271 -0.7486 2.00000 272 -0.7224 2.00000 273 -0.7047 2.00000 274 -0.6435 2.00000 275 -0.5980 2.00000 276 -0.5879 2.00000 277 -0.5820 2.00000 278 -0.5608 2.00000 279 -0.4936 2.00000 280 -0.4698 2.00000 281 5.0954 0.00000 282 5.2091 0.00000 283 5.9285 0.00000 284 6.0503 0.00000 285 6.1282 0.00000 286 6.1961 0.00000 287 6.6106 0.00000 288 6.6758 0.00000 289 6.7542 0.00000 290 6.9237 0.00000 291 6.9358 0.00000 292 7.0218 0.00000 293 7.0397 0.00000 294 7.0840 0.00000 295 7.3055 0.00000 296 7.3279 0.00000 297 7.3654 0.00000 298 7.5000 0.00000 299 7.5076 0.00000 300 7.5514 0.00000 301 7.5768 0.00000 302 7.6090 0.00000 303 7.6822 0.00000 304 7.7469 0.00000 305 7.7700 0.00000 306 7.7724 0.00000 307 7.8571 0.00000 308 7.8857 0.00000 309 7.9547 0.00000 310 7.9999 0.00000 311 8.0315 0.00000 312 8.0345 0.00000 313 8.0657 0.00000 314 8.0884 0.00000 315 8.0964 0.00000 316 8.1554 0.00000 317 8.1608 0.00000 318 8.2020 0.00000 319 8.2647 0.00000 320 8.3530 0.00000 321 8.3665 0.00000 322 8.3825 0.00000 323 8.4290 0.00000 324 8.4772 0.00000 325 8.5260 0.00000 326 8.5520 0.00000 327 8.5537 0.00000 328 8.5632 0.00000 329 8.5776 0.00000 330 8.6839 0.00000 331 8.6907 0.00000 332 8.7150 0.00000 333 8.7371 0.00000 334 8.7571 0.00000 335 8.8367 0.00000 336 8.8384 0.00000 337 8.8655 0.00000 338 8.8893 0.00000 339 8.9140 0.00000 340 8.9216 0.00000 341 8.9834 0.00000 342 8.9900 0.00000 343 8.9962 0.00000 344 9.0970 0.00000 345 9.1051 0.00000 346 9.1201 0.00000 347 9.1619 0.00000 348 9.1643 0.00000 349 9.1976 0.00000 350 9.2353 0.00000 351 9.3084 0.00000 352 9.3157 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9258 2.00000 2 -27.9258 2.00000 3 -27.6718 2.00000 4 -27.6718 2.00000 5 -27.6045 2.00000 6 -27.6045 2.00000 7 -27.5972 2.00000 8 -27.5972 2.00000 9 -23.3576 2.00000 10 -23.3489 2.00000 11 -23.2915 2.00000 12 -23.2861 2.00000 13 -23.1883 2.00000 14 -23.1801 2.00000 15 -23.1272 2.00000 16 -23.1225 2.00000 17 -20.6045 2.00000 18 -20.6037 2.00000 19 -20.3256 2.00000 20 -20.3197 2.00000 21 -19.8232 2.00000 22 -19.8147 2.00000 23 -19.7814 2.00000 24 -19.7295 2.00000 25 -19.7197 2.00000 26 -19.7116 2.00000 27 -19.6957 2.00000 28 -19.6675 2.00000 29 -19.6674 2.00000 30 -19.6568 2.00000 31 -19.6385 2.00000 32 -19.6341 2.00000 33 -19.5820 2.00000 34 -19.5811 2.00000 35 -19.4784 2.00000 36 -19.3913 2.00000 37 -19.3638 2.00000 38 -19.2979 2.00000 39 -19.1821 2.00000 40 -19.1542 2.00000 41 -19.1314 2.00000 42 -19.1167 2.00000 43 -19.0885 2.00000 44 -19.0774 2.00000 45 -19.0732 2.00000 46 -19.0668 2.00000 47 -19.0553 2.00000 48 -19.0311 2.00000 49 -19.0186 2.00000 50 -19.0086 2.00000 51 -18.9912 2.00000 52 -18.9786 2.00000 53 -18.9762 2.00000 54 -18.9526 2.00000 55 -18.9350 2.00000 56 -18.9151 2.00000 57 -18.9068 2.00000 58 -18.9050 2.00000 59 -18.8537 2.00000 60 -18.8335 2.00000 61 -18.7992 2.00000 62 -18.7800 2.00000 63 -13.3884 2.00000 64 -13.3877 2.00000 65 -12.9775 2.00000 66 -12.9773 2.00000 67 -12.9525 2.00000 68 -12.9519 2.00000 69 -12.8308 2.00000 70 -12.8303 2.00000 71 -11.4605 2.00000 72 -11.4599 2.00000 73 -11.4330 2.00000 74 -11.4319 2.00000 75 -11.4028 2.00000 76 -11.4023 2.00000 77 -11.2107 2.00000 78 -11.2103 2.00000 79 -11.2015 2.00000 80 -11.2014 2.00000 81 -11.1846 2.00000 82 -11.1836 2.00000 83 -11.1768 2.00000 84 -11.1756 2.00000 85 -11.1466 2.00000 86 -11.1465 2.00000 87 -11.1173 2.00000 88 -11.1170 2.00000 89 -11.1061 2.00000 90 -11.1057 2.00000 91 -11.0995 2.00000 92 -11.0993 2.00000 93 -11.0853 2.00000 94 -11.0850 2.00000 95 -9.3664 2.00000 96 -9.2105 2.00000 97 -9.1570 2.00000 98 -9.1346 2.00000 99 -8.9856 2.00000 100 -8.9672 2.00000 101 -8.9431 2.00000 102 -8.8064 2.00000 103 -8.4113 2.00000 104 -8.4092 2.00000 105 -8.2483 2.00000 106 -8.2414 2.00000 107 -7.7793 2.00000 108 -7.7693 2.00000 109 -7.7389 2.00000 110 -7.7364 2.00000 111 -7.6411 2.00000 112 -7.6260 2.00000 113 -7.5849 2.00000 114 -7.5423 2.00000 115 -7.5382 2.00000 116 -7.4942 2.00000 117 -7.4851 2.00000 118 -7.4781 2.00000 119 -7.4369 2.00000 120 -7.4356 2.00000 121 -7.3720 2.00000 122 -7.3116 2.00000 123 -7.3031 2.00000 124 -7.1915 2.00000 125 -7.0433 2.00000 126 -6.9792 2.00000 127 -6.8596 2.00000 128 -6.8308 2.00000 129 -6.6947 2.00000 130 -6.6472 2.00000 131 -6.6350 2.00000 132 -6.6323 2.00000 133 -6.5102 2.00000 134 -6.5081 2.00000 135 -6.4853 2.00000 136 -6.4117 2.00000 137 -6.3503 2.00000 138 -6.3461 2.00000 139 -6.3407 2.00000 140 -6.2987 2.00000 141 -6.2377 2.00000 142 -6.1883 2.00000 143 -6.1763 2.00000 144 -6.1616 2.00000 145 -6.0046 2.00000 146 -5.9713 2.00000 147 -5.7950 2.00000 148 -5.7656 2.00000 149 -5.5886 2.00000 150 -5.5527 2.00000 151 -5.3927 2.00000 152 -5.2986 2.00000 153 -5.2702 2.00000 154 -5.2478 2.00000 155 -4.9203 2.00000 156 -4.9203 2.00000 157 -4.8006 2.00000 158 -4.7275 2.00000 159 -4.6826 2.00000 160 -4.5647 2.00000 161 -4.5263 2.00000 162 -4.4629 2.00000 163 -4.4254 2.00000 164 -4.2659 2.00000 165 -4.2353 2.00000 166 -4.2096 2.00000 167 -4.0740 2.00000 168 -3.9960 2.00000 169 -3.8844 2.00000 170 -3.8262 2.00000 171 -3.6547 2.00000 172 -3.5978 2.00000 173 -3.5947 2.00000 174 -3.4989 2.00000 175 -3.4898 2.00000 176 -3.4768 2.00000 177 -3.4288 2.00000 178 -3.4250 2.00000 179 -3.4133 2.00000 180 -3.3740 2.00000 181 -3.2280 2.00000 182 -3.2089 2.00000 183 -3.1885 2.00000 184 -3.1720 2.00000 185 -3.1568 2.00000 186 -3.1378 2.00000 187 -3.1346 2.00000 188 -3.1277 2.00000 189 -3.1036 2.00000 190 -3.0946 2.00000 191 -3.0921 2.00000 192 -3.0417 2.00000 193 -3.0383 2.00000 194 -2.9464 2.00000 195 -2.9070 2.00000 196 -2.9026 2.00000 197 -2.8674 2.00000 198 -2.8378 2.00000 199 -2.8039 2.00000 200 -2.7888 2.00000 201 -2.7150 2.00000 202 -2.7103 2.00000 203 -2.6883 2.00000 204 -2.6708 2.00000 205 -2.6195 2.00000 206 -2.6057 2.00000 207 -2.5683 2.00000 208 -2.5662 2.00000 209 -2.4363 2.00000 210 -2.4202 2.00000 211 -2.4117 2.00000 212 -2.3596 2.00000 213 -2.2912 2.00000 214 -2.2768 2.00000 215 -2.2675 2.00000 216 -2.2329 2.00000 217 -2.1846 2.00000 218 -2.1781 2.00000 219 -2.0941 2.00000 220 -2.0629 2.00000 221 -2.0011 2.00000 222 -1.9832 2.00000 223 -1.8861 2.00000 224 -1.8142 2.00000 225 -1.8066 2.00000 226 -1.8004 2.00000 227 -1.7779 2.00000 228 -1.7042 2.00000 229 -1.6652 2.00000 230 -1.6341 2.00000 231 -1.6140 2.00000 232 -1.5919 2.00000 233 -1.5900 2.00000 234 -1.5617 2.00000 235 -1.5517 2.00000 236 -1.5383 2.00000 237 -1.4893 2.00000 238 -1.4837 2.00000 239 -1.3417 2.00000 240 -1.3415 2.00000 241 -1.3262 2.00000 242 -1.3139 2.00000 243 -1.2163 2.00000 244 -1.2105 2.00000 245 -1.1788 2.00000 246 -1.1219 2.00000 247 -1.0827 2.00000 248 -1.0807 2.00000 249 -1.0641 2.00000 250 -1.0582 2.00000 251 -1.0464 2.00000 252 -1.0330 2.00000 253 -1.0056 2.00000 254 -0.9861 2.00000 255 -0.9477 2.00000 256 -0.9424 2.00000 257 -0.9415 2.00000 258 -0.9143 2.00000 259 -0.8959 2.00000 260 -0.8767 2.00000 261 -0.8650 2.00000 262 -0.8551 2.00000 263 -0.8365 2.00000 264 -0.8221 2.00000 265 -0.8088 2.00000 266 -0.8068 2.00000 267 -0.7930 2.00000 268 -0.7828 2.00000 269 -0.7512 2.00000 270 -0.7508 2.00000 271 -0.7343 2.00000 272 -0.7341 2.00000 273 -0.6923 2.00000 274 -0.6882 2.00000 275 -0.6255 2.00000 276 -0.5891 2.00000 277 -0.5739 2.00000 278 -0.5245 2.00000 279 -0.4968 2.00000 280 -0.4840 2.00000 281 5.2304 0.00000 282 5.3537 0.00000 283 5.6684 0.00000 284 5.7386 0.00000 285 6.3104 0.00000 286 6.3545 0.00000 287 6.4253 0.00000 288 6.5252 0.00000 289 6.7920 0.00000 290 6.8426 0.00000 291 6.9387 0.00000 292 7.1081 0.00000 293 7.1548 0.00000 294 7.2824 0.00000 295 7.3178 0.00000 296 7.3620 0.00000 297 7.3631 0.00000 298 7.4350 0.00000 299 7.4600 0.00000 300 7.5832 0.00000 301 7.5936 0.00000 302 7.6119 0.00000 303 7.6878 0.00000 304 7.7880 0.00000 305 7.8014 0.00000 306 7.8362 0.00000 307 7.8505 0.00000 308 7.9385 0.00000 309 7.9587 0.00000 310 7.9704 0.00000 311 8.0216 0.00000 312 8.0555 0.00000 313 8.0781 0.00000 314 8.1038 0.00000 315 8.1076 0.00000 316 8.1497 0.00000 317 8.1563 0.00000 318 8.2006 0.00000 319 8.2308 0.00000 320 8.2578 0.00000 321 8.2924 0.00000 322 8.3213 0.00000 323 8.3904 0.00000 324 8.4776 0.00000 325 8.4924 0.00000 326 8.4950 0.00000 327 8.5368 0.00000 328 8.5692 0.00000 329 8.6515 0.00000 330 8.6556 0.00000 331 8.6836 0.00000 332 8.7104 0.00000 333 8.7474 0.00000 334 8.8056 0.00000 335 8.8104 0.00000 336 8.8282 0.00000 337 8.8325 0.00000 338 8.8683 0.00000 339 8.8843 0.00000 340 8.9551 0.00000 341 9.0111 0.00000 342 9.0301 0.00000 343 9.0718 0.00000 344 9.0724 0.00000 345 9.0841 0.00000 346 9.1309 0.00000 347 9.1710 0.00000 348 9.2009 0.00000 349 9.2237 0.00000 350 9.2797 0.00000 351 9.3035 0.00000 352 9.3265 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9258 2.00000 2 -27.9258 2.00000 3 -27.6718 2.00000 4 -27.6718 2.00000 5 -27.6045 2.00000 6 -27.6044 2.00000 7 -27.5972 2.00000 8 -27.5972 2.00000 9 -23.3567 2.00000 10 -23.3498 2.00000 11 -23.2925 2.00000 12 -23.2852 2.00000 13 -23.1889 2.00000 14 -23.1794 2.00000 15 -23.1265 2.00000 16 -23.1232 2.00000 17 -20.6044 2.00000 18 -20.6036 2.00000 19 -20.3255 2.00000 20 -20.3197 2.00000 21 -19.8282 2.00000 22 -19.8125 2.00000 23 -19.7687 2.00000 24 -19.7380 2.00000 25 -19.7278 2.00000 26 -19.7065 2.00000 27 -19.6978 2.00000 28 -19.6715 2.00000 29 -19.6662 2.00000 30 -19.6459 2.00000 31 -19.6442 2.00000 32 -19.6325 2.00000 33 -19.5818 2.00000 34 -19.5805 2.00000 35 -19.4792 2.00000 36 -19.3927 2.00000 37 -19.3644 2.00000 38 -19.2955 2.00000 39 -19.1821 2.00000 40 -19.1582 2.00000 41 -19.1354 2.00000 42 -19.1117 2.00000 43 -19.0863 2.00000 44 -19.0773 2.00000 45 -19.0723 2.00000 46 -19.0618 2.00000 47 -19.0577 2.00000 48 -19.0357 2.00000 49 -19.0161 2.00000 50 -19.0040 2.00000 51 -18.9998 2.00000 52 -18.9775 2.00000 53 -18.9738 2.00000 54 -18.9523 2.00000 55 -18.9376 2.00000 56 -18.9156 2.00000 57 -18.9079 2.00000 58 -18.9022 2.00000 59 -18.8524 2.00000 60 -18.8344 2.00000 61 -18.7997 2.00000 62 -18.7796 2.00000 63 -13.3888 2.00000 64 -13.3873 2.00000 65 -12.9784 2.00000 66 -12.9764 2.00000 67 -12.9536 2.00000 68 -12.9506 2.00000 69 -12.8318 2.00000 70 -12.8292 2.00000 71 -11.4604 2.00000 72 -11.4601 2.00000 73 -11.4344 2.00000 74 -11.4305 2.00000 75 -11.4027 2.00000 76 -11.4025 2.00000 77 -11.2120 2.00000 78 -11.2075 2.00000 79 -11.2031 2.00000 80 -11.1997 2.00000 81 -11.1877 2.00000 82 -11.1823 2.00000 83 -11.1813 2.00000 84 -11.1704 2.00000 85 -11.1496 2.00000 86 -11.1455 2.00000 87 -11.1180 2.00000 88 -11.1153 2.00000 89 -11.1090 2.00000 90 -11.1036 2.00000 91 -11.1029 2.00000 92 -11.0950 2.00000 93 -11.0872 2.00000 94 -11.0837 2.00000 95 -9.3704 2.00000 96 -9.1998 2.00000 97 -9.1396 2.00000 98 -9.1228 2.00000 99 -9.0381 2.00000 100 -8.9800 2.00000 101 -8.9180 2.00000 102 -8.8000 2.00000 103 -8.4124 2.00000 104 -8.4104 2.00000 105 -8.2478 2.00000 106 -8.2403 2.00000 107 -7.7778 2.00000 108 -7.7482 2.00000 109 -7.7458 2.00000 110 -7.7289 2.00000 111 -7.6406 2.00000 112 -7.6372 2.00000 113 -7.5893 2.00000 114 -7.5658 2.00000 115 -7.5403 2.00000 116 -7.4957 2.00000 117 -7.4949 2.00000 118 -7.4484 2.00000 119 -7.4375 2.00000 120 -7.4118 2.00000 121 -7.3964 2.00000 122 -7.3400 2.00000 123 -7.2959 2.00000 124 -7.1946 2.00000 125 -7.0240 2.00000 126 -6.9670 2.00000 127 -6.8286 2.00000 128 -6.8038 2.00000 129 -6.7311 2.00000 130 -6.7297 2.00000 131 -6.6370 2.00000 132 -6.5644 2.00000 133 -6.5530 2.00000 134 -6.5145 2.00000 135 -6.4706 2.00000 136 -6.4073 2.00000 137 -6.3513 2.00000 138 -6.3333 2.00000 139 -6.3285 2.00000 140 -6.2954 2.00000 141 -6.2319 2.00000 142 -6.2219 2.00000 143 -6.1619 2.00000 144 -6.1562 2.00000 145 -6.0255 2.00000 146 -5.9464 2.00000 147 -5.7863 2.00000 148 -5.7803 2.00000 149 -5.5865 2.00000 150 -5.5377 2.00000 151 -5.3928 2.00000 152 -5.3097 2.00000 153 -5.2974 2.00000 154 -5.2192 2.00000 155 -4.9454 2.00000 156 -4.9021 2.00000 157 -4.7798 2.00000 158 -4.7598 2.00000 159 -4.6821 2.00000 160 -4.5331 2.00000 161 -4.5227 2.00000 162 -4.4702 2.00000 163 -4.4388 2.00000 164 -4.2754 2.00000 165 -4.2625 2.00000 166 -4.1892 2.00000 167 -4.0901 2.00000 168 -3.9856 2.00000 169 -3.8748 2.00000 170 -3.8146 2.00000 171 -3.6612 2.00000 172 -3.6611 2.00000 173 -3.5285 2.00000 174 -3.4934 2.00000 175 -3.4907 2.00000 176 -3.4773 2.00000 177 -3.4458 2.00000 178 -3.4287 2.00000 179 -3.4163 2.00000 180 -3.3817 2.00000 181 -3.1989 2.00000 182 -3.1883 2.00000 183 -3.1881 2.00000 184 -3.1861 2.00000 185 -3.1589 2.00000 186 -3.1378 2.00000 187 -3.1208 2.00000 188 -3.0971 2.00000 189 -3.0904 2.00000 190 -3.0833 2.00000 191 -3.0790 2.00000 192 -3.0416 2.00000 193 -3.0398 2.00000 194 -3.0044 2.00000 195 -2.9635 2.00000 196 -2.9015 2.00000 197 -2.8674 2.00000 198 -2.8237 2.00000 199 -2.7873 2.00000 200 -2.7859 2.00000 201 -2.7012 2.00000 202 -2.6980 2.00000 203 -2.6831 2.00000 204 -2.6572 2.00000 205 -2.6539 2.00000 206 -2.5771 2.00000 207 -2.5664 2.00000 208 -2.5538 2.00000 209 -2.4740 2.00000 210 -2.4381 2.00000 211 -2.4177 2.00000 212 -2.3702 2.00000 213 -2.3003 2.00000 214 -2.2671 2.00000 215 -2.2481 2.00000 216 -2.2270 2.00000 217 -2.1869 2.00000 218 -2.1748 2.00000 219 -2.1024 2.00000 220 -2.0594 2.00000 221 -2.0096 2.00000 222 -1.9851 2.00000 223 -1.8822 2.00000 224 -1.8226 2.00000 225 -1.8141 2.00000 226 -1.8024 2.00000 227 -1.7772 2.00000 228 -1.6949 2.00000 229 -1.6669 2.00000 230 -1.6375 2.00000 231 -1.6029 2.00000 232 -1.6000 2.00000 233 -1.5746 2.00000 234 -1.5556 2.00000 235 -1.5516 2.00000 236 -1.5447 2.00000 237 -1.5024 2.00000 238 -1.4673 2.00000 239 -1.3605 2.00000 240 -1.3366 2.00000 241 -1.3336 2.00000 242 -1.3124 2.00000 243 -1.2483 2.00000 244 -1.2290 2.00000 245 -1.1510 2.00000 246 -1.1205 2.00000 247 -1.0806 2.00000 248 -1.0728 2.00000 249 -1.0631 2.00000 250 -1.0393 2.00000 251 -1.0337 2.00000 252 -1.0310 2.00000 253 -1.0055 2.00000 254 -0.9769 2.00000 255 -0.9587 2.00000 256 -0.9483 2.00000 257 -0.9195 2.00000 258 -0.9128 2.00000 259 -0.9033 2.00000 260 -0.8836 2.00000 261 -0.8713 2.00000 262 -0.8444 2.00000 263 -0.8391 2.00000 264 -0.8289 2.00000 265 -0.8067 2.00000 266 -0.8026 2.00000 267 -0.7983 2.00000 268 -0.7947 2.00000 269 -0.7636 2.00000 270 -0.7408 2.00000 271 -0.7385 2.00000 272 -0.7207 2.00000 273 -0.7006 2.00000 274 -0.6722 2.00000 275 -0.6423 2.00000 276 -0.6053 2.00000 277 -0.5679 2.00000 278 -0.5304 2.00000 279 -0.4821 2.00000 280 -0.4816 2.00000 281 5.3105 0.00000 282 5.3926 0.00000 283 5.7549 0.00000 284 5.8601 0.00000 285 5.8833 0.00000 286 6.1361 0.00000 287 6.4853 0.00000 288 6.6149 0.00000 289 6.6590 0.00000 290 6.8508 0.00000 291 7.0900 0.00000 292 7.1413 0.00000 293 7.2100 0.00000 294 7.2757 0.00000 295 7.3143 0.00000 296 7.3149 0.00000 297 7.4320 0.00000 298 7.4613 0.00000 299 7.5083 0.00000 300 7.5329 0.00000 301 7.6568 0.00000 302 7.7195 0.00000 303 7.7592 0.00000 304 7.7628 0.00000 305 7.7757 0.00000 306 7.8831 0.00000 307 7.8963 0.00000 308 7.9168 0.00000 309 7.9473 0.00000 310 7.9800 0.00000 311 8.0065 0.00000 312 8.0633 0.00000 313 8.0841 0.00000 314 8.0885 0.00000 315 8.1163 0.00000 316 8.1698 0.00000 317 8.1791 0.00000 318 8.1800 0.00000 319 8.2446 0.00000 320 8.2448 0.00000 321 8.2450 0.00000 322 8.3081 0.00000 323 8.3257 0.00000 324 8.3423 0.00000 325 8.4295 0.00000 326 8.5583 0.00000 327 8.5735 0.00000 328 8.6108 0.00000 329 8.6312 0.00000 330 8.6541 0.00000 331 8.7047 0.00000 332 8.7228 0.00000 333 8.7456 0.00000 334 8.7587 0.00000 335 8.7769 0.00000 336 8.7932 0.00000 337 8.8211 0.00000 338 8.8383 0.00000 339 8.8410 0.00000 340 9.0170 0.00000 341 9.0237 0.00000 342 9.0255 0.00000 343 9.0571 0.00000 344 9.0863 0.00000 345 9.1552 0.00000 346 9.1806 0.00000 347 9.2102 0.00000 348 9.2121 0.00000 349 9.2207 0.00000 350 9.2381 0.00000 351 9.3288 0.00000 352 9.3369 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.728 0.166 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.166 -2.171 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.710 0.000 -0.000 -16.464 0.000 -0.000 -0.000 -0.001 0.000 -16.712 0.002 0.000 -16.467 0.002 -0.002 -0.003 -0.000 0.002 -16.711 -0.000 0.002 -16.466 0.000 0.000 -16.464 0.000 -0.000 -16.216 0.000 -0.000 -0.000 -0.001 0.000 -16.467 0.002 0.000 -16.218 0.002 -0.002 -0.003 -0.000 0.002 -16.466 -0.000 0.002 -16.217 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.002 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.000 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.008 -0.050 0.000 0.009 0.051 -0.000 0.000 0.001 -0.001 0.000 -0.006 0.230 0.000 0.054 0.093 0.000 -0.048 -0.064 0.000 0.000 0.001 0.001 0.000 0.000 0.000 3.395 0.000 0.000 -1.371 0.000 0.000 0.047 0.009 0.000 0.000 0.000 -0.008 0.054 0.000 3.324 0.069 0.000 -1.331 -0.049 0.000 0.000 0.029 -0.012 -0.012 -0.050 0.093 0.000 0.069 3.373 0.000 -0.049 -1.361 0.000 0.000 -0.035 -0.021 0.009 0.000 0.000 -1.371 0.000 0.000 1.358 0.000 0.000 -0.036 -0.009 0.000 0.000 0.000 0.009 -0.048 0.000 -1.331 -0.049 0.000 1.349 0.029 0.000 0.000 -0.024 0.015 0.011 0.051 -0.064 0.000 -0.049 -1.361 0.000 0.029 1.360 0.000 0.000 0.028 0.019 -0.004 -0.000 0.000 0.047 0.000 0.000 -0.036 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.029 -0.035 0.000 -0.024 0.028 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.012 -0.021 0.000 0.015 0.019 0.000 0.000 0.002 0.004 -0.000 0.000 0.000 0.000 -0.012 0.009 0.000 0.011 -0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2976783 Edisp (eV): -12.31553 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1152.95990 1152.95990 1152.95990 Ewald -5191.87201 -7858.37623 -7969.86005 0.00000 0.00000 317.49169 Hartree 5812.15283 4057.41058 4163.29848 -0.00001 -0.00000 263.71287 E(xc) -2508.24929 -2513.81611 -2513.92507 0.00015 0.00001 0.61579 Local -8825.07526 -4627.23844 -4620.55562 0.00174 0.00003 -589.57938 n-local -687.66039 -693.87521 -698.23057 -0.01266 -0.00059 -0.41419 augment 153.06874 166.60445 165.50451 -0.00032 -0.00011 1.28349 Kinetic 10109.15307 10327.32386 10336.83544 0.06082 0.00559 5.86093 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.93770 -13.07699 -14.03204 -0.00000 0.00000 0.13995 ------------------------------------------------------------------------------------- Total 1.53989 -2.08420 1.99498 0.00000 0.00000 -0.88885 in kB 1.64737 -2.22966 2.13421 0.00000 0.00000 -0.95088 external pressure = 0.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1497.65 direct lattice vectors reciprocal lattice vectors 19.397748895 0.000000000 0.016400224 0.051548701 -0.060586539 0.004343656 9.698874447 8.252658262 0.008200112 0.000000000 0.121173078 0.000000000 -0.788265433 0.000000000 9.354806557 -0.000090372 0.000000000 0.106889304 length of vectors 19.397755828 12.734779197 9.387958677 0.079667212 0.121173078 0.106889342 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.145E+03 0.441E-05 0.527E+02 0.144E+03 0.123E-10 -.529E+02 0.123E+01 -.136E-19 0.248E+00 -.357E-02 -.194E-06 0.242E-02 0.145E+03 -.441E-05 -.527E+02 -.144E+03 -.118E-10 0.529E+02 -.123E+01 0.136E-19 -.248E+00 0.357E-02 0.194E-06 -.242E-02 -.143E+03 -.548E-05 0.657E+02 0.142E+03 -.440E-11 -.657E+02 0.107E+01 0.000E+00 -.195E-01 -.436E-04 0.106E-06 -.560E-02 0.143E+03 0.548E-05 -.657E+02 -.142E+03 0.782E-12 0.657E+02 -.107E+01 0.000E+00 0.195E-01 0.436E-04 -.106E-06 0.560E-02 -.336E+02 -.800E+02 -.654E+02 0.330E+02 0.794E+02 0.657E+02 0.540E+00 0.630E+00 -.237E+00 -.601E-02 -.118E-05 -.473E-02 0.336E+02 -.800E+02 0.654E+02 -.330E+02 0.794E+02 -.657E+02 -.540E+00 0.630E+00 0.237E+00 0.601E-02 -.109E-05 0.473E-02 0.336E+02 0.800E+02 0.654E+02 -.330E+02 -.794E+02 -.657E+02 -.540E+00 -.630E+00 0.237E+00 0.601E-02 0.118E-05 0.473E-02 -.336E+02 0.800E+02 -.654E+02 0.330E+02 -.794E+02 0.657E+02 0.540E+00 -.630E+00 -.237E+00 -.601E-02 0.109E-05 -.473E-02 -.495E-13 -.342E-13 -.295E-11 0.501E-13 0.131E-12 -.124E-13 0.165E-23 0.000E+00 0.000E+00 0.691E-12 0.212E-12 -.501E-12 -.124E-13 0.162E-12 0.265E-13 -.361E-12 -.894E-12 -.188E-12 0.295E-23 0.000E+00 0.827E-24 -.264E-12 -.925E-12 -.378E-12 -.137E-13 -.373E-13 -.142E-13 0.556E-12 0.395E-12 0.177E-13 0.155E-24 0.000E+00 0.414E-24 -.495E-12 0.108E-12 -.869E-12 -.724E-12 -.219E-12 0.215E-11 0.350E-13 -.193E-12 0.326E-13 0.517E-25 0.000E+00 0.000E+00 -.624E-13 -.146E-12 -.335E-12 0.150E+01 0.220E+01 -.393E+00 -.167E+01 -.189E+01 0.200E+00 0.193E+00 -.211E+00 0.200E+00 0.294E-04 0.878E-03 0.140E-02 -.150E+01 0.220E+01 0.393E+00 0.167E+01 -.189E+01 -.200E+00 -.193E+00 -.211E+00 -.200E+00 -.294E-04 0.878E-03 -.140E-02 -.150E+01 -.220E+01 0.393E+00 0.167E+01 0.189E+01 -.200E+00 -.193E+00 0.211E+00 -.200E+00 -.294E-04 -.878E-03 -.140E-02 0.150E+01 -.220E+01 -.393E+00 -.167E+01 0.189E+01 0.200E+00 0.193E+00 0.211E+00 0.200E+00 0.294E-04 -.878E-03 0.140E-02 -.492E+02 0.128E+01 -.214E+01 0.482E+02 -.276E+01 0.164E+01 0.106E+01 0.146E+01 0.541E+00 -.497E-02 0.104E-02 -.132E-02 0.492E+02 0.128E+01 0.214E+01 -.482E+02 -.276E+01 -.164E+01 -.106E+01 0.146E+01 -.541E+00 0.497E-02 0.104E-02 0.132E-02 0.492E+02 -.128E+01 0.214E+01 -.482E+02 0.276E+01 -.164E+01 -.106E+01 -.146E+01 -.541E+00 0.497E-02 -.104E-02 0.132E-02 -.492E+02 -.128E+01 -.214E+01 0.482E+02 0.276E+01 0.164E+01 0.106E+01 -.146E+01 0.541E+00 -.497E-02 -.104E-02 -.132E-02 0.526E+02 0.367E+01 0.358E+01 -.550E+02 -.267E+01 -.267E+01 0.226E+01 -.109E+01 -.842E+00 0.382E-02 0.490E-02 -.148E-02 -.526E+02 0.367E+01 -.358E+01 0.550E+02 -.267E+01 0.267E+01 -.226E+01 -.109E+01 0.842E+00 -.382E-02 0.490E-02 0.148E-02 -.526E+02 -.367E+01 -.358E+01 0.550E+02 0.267E+01 0.267E+01 -.226E+01 0.109E+01 0.842E+00 -.382E-02 -.490E-02 0.148E-02 0.526E+02 -.367E+01 0.358E+01 -.550E+02 0.267E+01 -.267E+01 0.226E+01 0.109E+01 -.842E+00 0.382E-02 -.490E-02 -.148E-02 0.483E+01 -.268E-05 -.545E+02 -.511E+01 0.234E-11 0.547E+02 0.286E+00 0.271E-19 -.284E+00 -.218E-02 0.926E-07 0.495E-02 -.483E+01 0.268E-05 0.545E+02 0.511E+01 -.336E-11 -.547E+02 -.286E+00 -.271E-19 0.284E+00 0.218E-02 -.926E-07 -.495E-02 0.290E+01 0.767E-06 0.722E+02 -.301E+01 -.931E-11 -.727E+02 0.160E+00 -.542E-19 0.577E+00 -.302E-02 0.188E-06 -.450E-02 -.290E+01 -.767E-06 -.722E+02 0.301E+01 0.104E-10 0.727E+02 -.160E+00 0.542E-19 -.577E+00 0.302E-02 -.188E-06 0.450E-02 0.125E+02 -.743E+02 0.335E+02 -.126E+02 0.746E+02 -.339E+02 0.162E+00 -.213E+00 0.408E+00 -.500E-02 -.135E-02 0.482E-02 -.125E+02 -.743E+02 -.335E+02 0.126E+02 0.746E+02 0.339E+02 -.162E+00 -.213E+00 -.408E+00 0.500E-02 -.135E-02 -.482E-02 -.125E+02 0.743E+02 -.335E+02 0.126E+02 -.746E+02 0.339E+02 -.162E+00 0.213E+00 -.408E+00 0.500E-02 0.135E-02 -.482E-02 0.125E+02 0.743E+02 0.335E+02 -.126E+02 -.746E+02 -.339E+02 0.162E+00 0.213E+00 0.408E+00 -.500E-02 0.135E-02 0.482E-02 0.178E+02 -.194E+03 0.115E+03 -.285E+02 0.228E+03 -.137E+03 0.108E+02 -.343E+02 0.217E+02 -.509E-03 -.247E-02 0.140E-02 -.178E+02 -.194E+03 -.115E+03 0.285E+02 0.228E+03 0.137E+03 -.108E+02 -.343E+02 -.217E+02 0.509E-03 -.247E-02 -.140E-02 -.178E+02 0.194E+03 -.115E+03 0.285E+02 -.228E+03 0.137E+03 -.108E+02 0.343E+02 -.217E+02 0.509E-03 0.247E-02 -.140E-02 0.178E+02 0.194E+03 0.115E+03 -.285E+02 -.228E+03 -.137E+03 0.108E+02 0.343E+02 0.217E+02 -.509E-03 0.247E-02 0.140E-02 0.122E+02 0.201E+03 0.120E+03 -.214E+02 -.236E+03 -.144E+03 0.919E+01 0.346E+02 0.249E+02 -.324E-02 0.178E-02 0.398E-02 -.122E+02 0.201E+03 -.120E+03 0.214E+02 -.236E+03 0.144E+03 -.919E+01 0.346E+02 -.249E+02 0.324E-02 0.178E-02 -.398E-02 -.122E+02 -.201E+03 -.120E+03 0.214E+02 0.236E+03 0.144E+03 -.919E+01 -.346E+02 -.249E+02 0.324E-02 -.178E-02 -.398E-02 0.122E+02 -.201E+03 0.120E+03 -.214E+02 0.236E+03 -.144E+03 0.919E+01 -.346E+02 0.249E+02 -.324E-02 -.178E-02 0.398E-02 0.300E+02 0.265E+02 -.220E+03 -.426E+02 -.302E+02 0.259E+03 0.125E+02 0.364E+01 -.396E+02 -.501E-02 0.302E-02 -.551E-02 -.300E+02 0.265E+02 0.220E+03 0.426E+02 -.302E+02 -.259E+03 -.125E+02 0.364E+01 0.396E+02 0.501E-02 0.302E-02 0.551E-02 -.300E+02 -.265E+02 0.220E+03 0.426E+02 0.302E+02 -.259E+03 -.125E+02 -.364E+01 0.396E+02 0.501E-02 -.302E-02 0.551E-02 0.300E+02 -.265E+02 -.220E+03 -.426E+02 0.302E+02 0.259E+03 0.125E+02 -.364E+01 -.396E+02 -.501E-02 -.302E-02 -.551E-02 -.881E+01 -.203E+03 0.894E+02 0.138E+01 0.239E+03 -.106E+03 0.744E+01 -.359E+02 0.163E+02 -.345E-02 -.140E-02 0.358E-03 0.881E+01 -.203E+03 -.894E+02 -.138E+01 0.239E+03 0.106E+03 -.744E+01 -.359E+02 -.163E+02 0.345E-02 -.140E-02 -.358E-03 0.881E+01 0.203E+03 -.894E+02 -.138E+01 -.239E+03 0.106E+03 -.744E+01 0.359E+02 -.163E+02 0.345E-02 0.140E-02 -.358E-03 -.881E+01 0.203E+03 0.894E+02 0.138E+01 -.239E+03 -.106E+03 0.744E+01 0.359E+02 0.163E+02 -.345E-02 0.140E-02 0.358E-03 0.102E+02 0.198E+03 0.100E+03 -.195E+02 -.232E+03 -.117E+03 0.931E+01 0.339E+02 0.166E+02 -.999E-03 0.831E-02 -.208E-03 -.102E+02 0.198E+03 -.100E+03 0.195E+02 -.232E+03 0.117E+03 -.931E+01 0.339E+02 -.166E+02 0.999E-03 0.831E-02 0.208E-03 -.102E+02 -.198E+03 -.100E+03 0.195E+02 0.232E+03 0.117E+03 -.931E+01 -.339E+02 -.166E+02 0.999E-03 -.831E-02 0.208E-03 0.102E+02 -.198E+03 0.100E+03 -.195E+02 0.232E+03 -.117E+03 0.931E+01 -.339E+02 0.166E+02 -.999E-03 -.831E-02 -.208E-03 0.223E+02 -.208E+02 -.209E+03 -.345E+02 0.249E+02 0.246E+03 0.121E+02 -.399E+01 -.372E+02 0.146E-02 0.784E-03 -.535E-02 -.223E+02 -.208E+02 0.209E+03 0.345E+02 0.249E+02 -.246E+03 -.121E+02 -.399E+01 0.372E+02 -.146E-02 0.783E-03 0.535E-02 -.223E+02 0.208E+02 0.209E+03 0.345E+02 -.249E+02 -.246E+03 -.121E+02 0.399E+01 0.372E+02 -.146E-02 -.784E-03 0.535E-02 0.223E+02 0.208E+02 -.209E+03 -.345E+02 -.249E+02 0.246E+03 0.121E+02 0.399E+01 -.372E+02 0.146E-02 -.783E-03 -.535E-02 -.244E+03 -.439E+02 -.116E+02 0.284E+03 0.499E+02 0.156E+02 -.403E+02 -.606E+01 -.404E+01 -.365E-02 0.460E-03 -.174E-02 0.244E+03 -.439E+02 0.116E+02 -.284E+03 0.499E+02 -.156E+02 0.403E+02 -.606E+01 0.404E+01 0.365E-02 0.460E-03 0.174E-02 0.244E+03 0.439E+02 0.116E+02 -.284E+03 -.499E+02 -.156E+02 0.403E+02 0.606E+01 0.404E+01 0.365E-02 -.460E-03 0.174E-02 -.244E+03 0.439E+02 -.116E+02 0.284E+03 -.499E+02 0.156E+02 -.403E+02 0.606E+01 -.404E+01 -.365E-02 -.460E-03 -.174E-02 -.275E+03 0.177E+02 0.496E+01 0.322E+03 -.188E+02 -.420E+01 -.469E+02 0.117E+01 -.779E+00 -.777E-02 0.234E-02 0.954E-03 0.275E+03 0.177E+02 -.496E+01 -.322E+03 -.188E+02 0.420E+01 0.469E+02 0.117E+01 0.779E+00 0.777E-02 0.234E-02 -.954E-03 0.275E+03 -.177E+02 -.496E+01 -.322E+03 0.188E+02 0.420E+01 0.469E+02 -.117E+01 0.779E+00 0.777E-02 -.234E-02 -.954E-03 -.275E+03 -.177E+02 0.496E+01 0.322E+03 0.188E+02 -.420E+01 -.469E+02 -.117E+01 -.779E+00 -.777E-02 -.234E-02 0.954E-03 -.648E+01 0.200E-05 -.987E+02 -.929E+01 -.752E-11 0.647E+02 0.159E+02 0.000E+00 0.339E+02 -.695E-02 -.111E-06 0.126E-01 0.648E+01 -.200E-05 0.987E+02 0.929E+01 0.102E-10 -.647E+02 -.159E+02 0.000E+00 -.339E+02 0.695E-02 0.111E-06 -.126E-01 0.870E+01 -.752E-05 -.938E+02 -.113E+02 0.646E-13 0.598E+02 0.273E+01 -.271E-19 0.342E+02 -.595E-02 -.227E-07 -.108E-01 -.870E+01 0.752E-05 0.938E+02 0.113E+02 -.653E-12 -.598E+02 -.273E+01 0.271E-19 -.342E+02 0.595E-02 0.227E-07 0.108E-01 0.308E+02 0.526E+02 -.196E+01 -.361E+02 -.183E+02 -.535E+01 0.533E+01 -.343E+02 0.732E+01 -.439E-03 0.154E-02 -.227E-02 -.308E+02 0.526E+02 0.196E+01 0.361E+02 -.183E+02 0.535E+01 -.533E+01 -.343E+02 -.732E+01 0.439E-03 0.154E-02 0.227E-02 -.308E+02 -.526E+02 0.196E+01 0.361E+02 0.183E+02 0.535E+01 -.533E+01 0.343E+02 -.732E+01 0.439E-03 -.154E-02 0.227E-02 0.308E+02 -.526E+02 -.196E+01 -.361E+02 0.183E+02 -.535E+01 0.533E+01 0.343E+02 0.732E+01 -.439E-03 -.154E-02 -.227E-02 -.368E+01 -.850E+02 0.137E+03 -.189E+02 0.669E+02 -.166E+03 0.225E+02 0.179E+02 0.289E+02 -.107E-02 0.601E-02 0.113E-01 0.368E+01 -.850E+02 -.137E+03 0.189E+02 0.669E+02 0.166E+03 -.225E+02 0.179E+02 -.289E+02 0.108E-02 0.601E-02 -.113E-01 0.368E+01 0.850E+02 -.137E+03 0.189E+02 -.669E+02 0.166E+03 -.225E+02 -.179E+02 -.289E+02 0.107E-02 -.601E-02 -.113E-01 -.368E+01 0.850E+02 0.137E+03 -.189E+02 -.669E+02 -.166E+03 0.225E+02 -.179E+02 0.289E+02 -.108E-02 -.601E-02 0.113E-01 -.261E+02 0.631E+02 0.130E+03 0.148E+02 -.331E+02 -.154E+03 0.114E+02 -.301E+02 0.240E+02 -.912E-02 -.103E-03 0.453E-02 0.261E+02 0.631E+02 -.130E+03 -.148E+02 -.331E+02 0.154E+03 -.114E+02 -.301E+02 -.240E+02 0.912E-02 -.102E-03 -.453E-02 0.261E+02 -.631E+02 -.130E+03 -.148E+02 0.331E+02 0.154E+03 -.114E+02 0.301E+02 -.240E+02 0.912E-02 0.103E-03 -.453E-02 -.261E+02 -.631E+02 0.130E+03 0.148E+02 0.331E+02 -.154E+03 0.114E+02 0.301E+02 0.240E+02 -.912E-02 0.102E-03 0.453E-02 -.193E+02 0.352E+02 -.365E+02 0.386E+02 -.124E+02 0.503E+02 -.193E+02 -.227E+02 -.138E+02 -.162E-03 -.967E-03 0.524E-02 0.193E+02 0.352E+02 0.365E+02 -.386E+02 -.124E+02 -.503E+02 0.193E+02 -.227E+02 0.138E+02 0.162E-03 -.968E-03 -.524E-02 0.193E+02 -.352E+02 0.365E+02 -.386E+02 0.124E+02 -.503E+02 0.193E+02 0.227E+02 0.138E+02 0.162E-03 0.967E-03 -.524E-02 -.193E+02 -.352E+02 -.365E+02 0.386E+02 0.124E+02 0.503E+02 -.193E+02 0.227E+02 -.138E+02 -.162E-03 0.968E-03 0.524E-02 0.188E+02 -.750E-05 -.514E+02 -.480E+02 -.203E-11 0.310E+02 0.291E+02 0.000E+00 0.203E+02 -.219E-02 -.632E-07 -.102E-02 -.188E+02 0.750E-05 0.514E+02 0.480E+02 0.561E-12 -.310E+02 -.291E+02 0.000E+00 -.203E+02 0.219E-02 0.632E-07 0.102E-02 -.734E+02 0.241E-05 -.312E+02 0.810E+02 -.654E-12 0.321E+02 -.765E+01 0.847E-21 -.953E+00 -.545E-03 -.336E-07 0.109E-02 0.734E+02 -.241E-05 0.312E+02 -.810E+02 0.574E-12 -.321E+02 0.765E+01 -.847E-21 0.953E+00 0.545E-03 0.336E-07 -.109E-02 0.272E+02 0.327E-06 -.917E+02 -.306E+02 -.430E-12 0.994E+02 0.344E+01 0.000E+00 -.762E+01 -.341E-03 0.964E-08 0.140E-03 -.272E+02 -.327E-06 0.917E+02 0.306E+02 0.236E-11 -.994E+02 -.344E+01 0.000E+00 0.762E+01 0.341E-03 -.964E-08 -.140E-03 -.492E+02 -.502E-05 -.386E+02 0.555E+02 -.324E-12 0.412E+02 -.630E+01 0.000E+00 -.260E+01 -.181E-02 -.984E-08 -.138E-02 0.492E+02 0.502E-05 0.386E+02 -.555E+02 0.134E-12 -.412E+02 0.630E+01 0.000E+00 0.260E+01 0.181E-02 0.984E-08 0.138E-02 0.537E+02 -.262E-05 -.836E+02 -.589E+02 -.320E-13 0.899E+02 0.531E+01 0.000E+00 -.637E+01 0.142E-03 0.128E-07 -.145E-02 -.537E+02 0.262E-05 0.836E+02 0.589E+02 -.200E-12 -.899E+02 -.531E+01 0.000E+00 0.637E+01 -.142E-03 -.128E-07 0.145E-02 -.387E+02 0.297E+02 -.453E+02 0.434E+02 -.320E+02 0.501E+02 -.476E+01 0.220E+01 -.479E+01 0.427E-04 0.216E-03 -.930E-03 0.387E+02 0.297E+02 0.453E+02 -.434E+02 -.320E+02 -.501E+02 0.476E+01 0.220E+01 0.479E+01 -.427E-04 0.216E-03 0.930E-03 0.387E+02 -.297E+02 0.453E+02 -.434E+02 0.320E+02 -.501E+02 0.476E+01 -.220E+01 0.479E+01 -.427E-04 -.216E-03 0.930E-03 -.387E+02 -.297E+02 -.453E+02 0.434E+02 0.320E+02 0.501E+02 -.476E+01 -.220E+01 -.479E+01 0.427E-04 -.216E-03 -.930E-03 0.431E+02 0.677E+02 0.221E+02 -.475E+02 -.739E+02 -.242E+02 0.440E+01 0.624E+01 0.218E+01 -.208E-03 0.453E-03 -.483E-03 -.431E+02 0.677E+02 -.221E+02 0.475E+02 -.739E+02 0.242E+02 -.440E+01 0.624E+01 -.218E+01 0.208E-03 0.453E-03 0.483E-03 -.431E+02 -.677E+02 -.221E+02 0.475E+02 0.739E+02 0.242E+02 -.440E+01 -.624E+01 -.218E+01 0.208E-03 -.453E-03 0.483E-03 0.431E+02 -.677E+02 0.221E+02 -.475E+02 0.739E+02 -.242E+02 0.440E+01 -.624E+01 0.218E+01 -.208E-03 -.453E-03 -.483E-03 -.713E+02 -.235E+02 0.209E+02 0.789E+02 0.242E+02 -.217E+02 -.757E+01 -.670E+00 0.791E+00 -.196E-03 0.243E-03 0.868E-03 0.713E+02 -.235E+02 -.209E+02 -.789E+02 0.242E+02 0.217E+02 0.757E+01 -.670E+00 -.791E+00 0.196E-03 0.243E-03 -.868E-03 0.713E+02 0.235E+02 -.209E+02 -.789E+02 -.242E+02 0.217E+02 0.757E+01 0.670E+00 -.791E+00 0.196E-03 -.243E-03 -.868E-03 -.713E+02 0.235E+02 0.209E+02 0.789E+02 -.242E+02 -.217E+02 -.757E+01 0.670E+00 0.791E+00 -.196E-03 -.243E-03 0.868E-03 0.137E+02 -.493E+02 -.253E+02 -.161E+02 0.541E+02 0.313E+02 0.255E+01 -.482E+01 -.602E+01 -.115E-03 0.186E-03 0.121E-02 -.137E+02 -.493E+02 0.253E+02 0.161E+02 0.541E+02 -.313E+02 -.255E+01 -.482E+01 0.602E+01 0.115E-03 0.186E-03 -.121E-02 -.137E+02 0.493E+02 0.253E+02 0.161E+02 -.541E+02 -.313E+02 -.255E+01 0.482E+01 0.602E+01 0.115E-03 -.186E-03 -.121E-02 0.137E+02 0.493E+02 -.253E+02 -.161E+02 -.541E+02 0.313E+02 0.255E+01 0.482E+01 -.602E+01 -.115E-03 -.186E-03 0.121E-02 -.692E+02 0.453E+02 0.230E+02 0.762E+02 -.492E+02 -.240E+02 -.702E+01 0.386E+01 0.884E+00 0.294E-03 0.407E-04 -.499E-03 0.692E+02 0.453E+02 -.230E+02 -.762E+02 -.492E+02 0.240E+02 0.702E+01 0.386E+01 -.884E+00 -.295E-03 0.406E-04 0.499E-03 0.692E+02 -.453E+02 -.230E+02 -.762E+02 0.492E+02 0.240E+02 0.702E+01 -.386E+01 -.884E+00 -.294E-03 -.407E-04 0.499E-03 -.692E+02 -.453E+02 0.230E+02 0.762E+02 0.492E+02 -.240E+02 -.702E+01 -.386E+01 0.884E+00 0.295E-03 -.406E-04 -.499E-03 0.336E+02 0.466E+02 -.182E+02 -.383E+02 -.511E+02 0.234E+02 0.468E+01 0.437E+01 -.509E+01 -.948E-04 0.875E-03 -.731E-03 -.336E+02 0.466E+02 0.182E+02 0.383E+02 -.511E+02 -.234E+02 -.468E+01 0.437E+01 0.509E+01 0.949E-04 0.875E-03 0.731E-03 -.336E+02 -.466E+02 0.182E+02 0.383E+02 0.511E+02 -.234E+02 -.468E+01 -.437E+01 0.509E+01 0.948E-04 -.875E-03 0.731E-03 0.336E+02 -.466E+02 -.182E+02 -.383E+02 0.511E+02 0.234E+02 0.468E+01 -.437E+01 -.509E+01 -.949E-04 -.875E-03 -.731E-03 -.595E+01 0.820E+02 -.253E+01 0.694E+01 -.899E+02 0.184E+01 -.103E+01 0.779E+01 0.670E+00 -.111E-03 0.442E-03 0.804E-03 0.595E+01 0.820E+02 0.253E+01 -.694E+01 -.899E+02 -.184E+01 0.103E+01 0.779E+01 -.670E+00 0.111E-03 0.442E-03 -.804E-03 0.595E+01 -.820E+02 0.253E+01 -.694E+01 0.899E+02 -.184E+01 0.103E+01 -.779E+01 -.670E+00 0.111E-03 -.442E-03 -.804E-03 -.595E+01 -.820E+02 -.253E+01 0.694E+01 0.899E+02 0.184E+01 -.103E+01 -.779E+01 0.670E+00 -.111E-03 -.442E-03 0.804E-03 0.424E+02 -.107E+02 0.189E+02 -.489E+02 0.123E+02 -.227E+02 0.656E+01 -.170E+01 0.382E+01 -.922E-03 0.411E-03 0.636E-03 -.424E+02 -.107E+02 -.189E+02 0.489E+02 0.123E+02 0.227E+02 -.656E+01 -.170E+01 -.382E+01 0.922E-03 0.411E-03 -.636E-03 -.424E+02 0.107E+02 -.189E+02 0.489E+02 -.123E+02 0.227E+02 -.656E+01 0.170E+01 -.382E+01 0.922E-03 -.411E-03 -.636E-03 0.424E+02 0.107E+02 0.189E+02 -.489E+02 -.123E+02 -.227E+02 0.656E+01 0.170E+01 0.382E+01 -.922E-03 -.411E-03 0.636E-03 -.597E+02 -.375E-05 0.206E+02 0.667E+02 -.124E-12 -.235E+02 -.692E+01 0.169E-20 0.294E+01 -.407E-03 0.228E-07 -.632E-03 0.597E+02 0.375E-05 -.206E+02 -.667E+02 -.275E-13 0.235E+02 0.692E+01 -.169E-20 -.294E+01 0.407E-03 -.228E-07 0.632E-03 0.531E+01 -.109E-05 -.787E+02 -.516E+01 -.533E-12 0.869E+02 -.174E+00 0.000E+00 -.811E+01 -.804E-03 -.202E-07 0.150E-03 -.531E+01 0.109E-05 0.787E+02 0.516E+01 0.234E-12 -.869E+02 0.174E+00 0.000E+00 0.811E+01 0.804E-03 0.202E-07 -.150E-03 ----------------------------------------------------------------------------------------------- -.670E-10 0.466E-10 0.261E-09 0.105E-12 -.474E-12 -.384E-12 -.833E-15 0.215E-13 -.142E-13 -.157E-11 -.209E-10 -.171E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.17380 0.00000 3.97169 0.027198 0.000000 -0.016377 5.43569 0.00000 5.39952 -0.027198 0.000000 0.016377 3.03620 0.00000 8.74378 -0.017282 0.000000 -0.012488 15.57329 0.00000 0.62742 0.017282 0.000000 0.012488 22.48427 5.07531 7.94060 0.018042 0.011302 -0.014007 15.52296 5.07531 1.44700 -0.018042 0.011302 0.014007 5.82409 3.17735 1.43880 -0.018042 -0.011302 0.014007 12.78539 3.17735 7.93240 0.018042 -0.011302 -0.014007 9.30474 0.00000 4.68560 -0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.45530 4.12633 4.68150 -0.000000 0.000000 -0.000000 14.15418 4.12633 4.68970 -0.000000 0.000000 -0.000000 19.18022 4.11324 2.32999 0.024848 0.110701 0.001723 18.82702 4.11324 7.05762 -0.024848 0.110701 -0.001723 9.12814 4.13942 7.04942 -0.024848 -0.110701 -0.001723 9.48134 4.13942 2.32179 0.024848 -0.110701 0.001723 20.88730 5.51636 4.84761 0.079986 -0.006696 0.024532 17.11994 5.51636 4.53999 -0.079986 -0.006696 -0.024532 7.42106 2.73630 4.53179 -0.079986 0.006696 -0.024532 11.18842 2.73630 4.83941 0.079986 0.006696 0.024532 16.67882 2.72294 9.21898 -0.073685 -0.089342 0.073481 21.32841 2.72294 0.16863 0.073685 -0.089342 -0.073481 11.62953 5.52972 0.16043 0.073685 0.089342 -0.073481 6.97995 5.52972 9.21078 -0.073685 0.089342 0.073481 3.83557 0.00000 2.59851 -0.008507 0.000000 -0.038850 14.77391 0.00000 6.77270 0.008507 0.000000 0.038850 2.08842 0.00000 5.73880 0.030886 0.000000 -0.003612 16.52106 0.00000 3.63241 -0.030886 0.000000 0.003612 22.73712 6.46830 1.31902 -0.013038 -0.030064 0.032715 15.27012 6.46830 8.06859 0.013038 -0.030064 -0.032715 5.57124 1.78435 8.06039 0.013038 0.030064 -0.032715 13.03824 1.78435 1.31082 -0.013038 0.030064 0.032715 20.07473 3.80120 8.62620 -0.049157 0.056367 -0.083138 17.93250 3.80120 0.76141 0.049157 0.056367 0.083138 8.23363 4.45145 0.75321 0.049157 -0.056367 0.083138 10.37586 4.45145 8.61800 -0.049157 -0.056367 -0.083138 20.47074 4.46883 3.90515 -0.011525 0.003902 0.037584 17.53650 4.46883 5.48246 0.011525 0.003902 -0.037584 7.83762 3.78383 5.47426 0.011525 -0.003902 -0.037584 10.77186 3.78383 3.89695 -0.011525 -0.003902 0.037584 20.32983 5.26285 6.19978 -0.057340 -0.054510 -0.027656 17.67740 5.26285 3.18783 0.057340 -0.054510 0.027656 7.97853 2.98981 3.17963 0.057340 0.054510 0.027656 10.63096 2.98981 6.19158 -0.057340 0.054510 -0.027656 20.46567 6.86484 4.36894 -0.059956 -0.002988 0.030520 17.54156 6.86484 5.01866 0.059956 -0.002988 -0.030520 7.84269 1.38782 5.01046 0.059956 0.002988 -0.030520 10.76680 1.38782 4.36074 -0.059956 0.002988 0.030520 20.03480 1.39814 9.03975 -0.045016 0.061078 0.033967 17.97243 1.39814 0.34785 0.045016 0.061078 -0.033967 8.27356 6.85452 0.33965 0.045016 -0.061078 -0.033967 10.33593 6.85452 9.03155 -0.045016 -0.061078 0.033967 20.79535 2.98324 1.54617 -0.085454 0.073398 0.063148 17.21188 2.98324 7.84144 0.085454 0.073398 -0.063148 7.51301 5.26942 7.83324 0.085454 -0.073398 -0.063148 11.09648 5.26942 1.53797 -0.085454 -0.073398 0.063148 22.37701 5.55105 4.95889 0.001753 -0.018921 -0.021202 15.63023 5.55105 4.42872 -0.001753 -0.018921 0.021202 5.93135 2.70161 4.42052 -0.001753 0.018921 0.021202 12.67813 2.70161 4.95069 0.001753 0.018921 -0.021202 3.40188 2.68783 0.17560 -0.012695 0.028348 -0.001282 15.20760 2.68783 9.19561 0.012695 0.028348 0.001282 24.90647 5.56482 9.20381 0.012695 -0.028348 0.001282 13.10076 5.56482 0.18380 -0.012695 -0.028348 -0.001282 0.64791 0.00000 2.14961 0.147519 0.000000 -0.044922 17.96157 0.00000 7.22160 -0.147519 0.000000 0.044922 9.59366 0.00000 6.77022 0.116655 0.000000 0.151258 9.01582 0.00000 2.60098 -0.116655 0.000000 -0.151258 3.58432 2.86306 6.12105 -0.022294 0.063084 -0.023844 15.02517 2.86306 3.25016 0.022294 0.063084 0.023844 24.72404 5.38960 3.25836 0.022294 -0.063084 0.023844 13.28319 5.38960 6.12925 -0.022294 -0.063084 -0.023844 19.74519 5.90939 1.49904 -0.039305 -0.136616 0.061362 18.26204 5.90939 7.88857 0.039305 -0.136616 -0.061362 8.56316 2.34326 7.88037 0.039305 0.136616 -0.061362 10.04632 2.34326 1.49084 -0.039305 0.136616 0.061362 19.25535 2.29734 6.21024 0.086384 0.020306 -0.020483 18.75188 2.29734 3.17736 -0.086384 0.020306 0.020483 9.05300 5.95532 3.16916 -0.086384 -0.020306 0.020483 9.55648 5.95532 6.20204 0.086384 -0.020306 -0.020483 3.52434 3.07955 3.20086 0.011745 0.067475 -0.011952 15.08514 3.07955 6.17034 -0.011745 0.067475 0.011952 24.78401 5.17311 6.17854 -0.011745 -0.067475 0.011952 13.22322 5.17311 3.20906 0.011745 -0.067475 -0.011952 11.93448 0.00000 7.89291 -0.007939 0.000000 -0.049247 6.67500 0.00000 1.47829 0.007939 0.000000 0.049247 1.63216 0.00000 2.29278 -0.052237 0.000000 -0.047270 16.97732 0.00000 7.07843 0.052237 0.000000 0.047270 0.25743 0.00000 3.04403 0.032718 0.000000 0.102875 18.35205 0.00000 6.32718 -0.032718 0.000000 -0.102875 10.52257 0.00000 7.18072 -0.021170 0.000000 -0.042369 8.08692 0.00000 2.19048 0.021170 0.000000 0.042369 8.97438 0.00000 7.52562 0.104490 0.000000 -0.112771 9.63511 0.00000 1.84558 -0.104490 0.000000 0.112771 4.25231 2.52736 6.79328 -0.026182 -0.030441 0.008538 14.35717 2.52736 2.57792 0.026182 -0.030441 -0.008538 24.05604 5.72530 2.58612 0.026182 0.030441 -0.008538 13.95119 5.72530 6.80148 -0.026182 0.030441 0.008538 3.05288 2.07631 5.85932 -0.017556 -0.000549 0.000454 15.55661 2.07631 3.51189 0.017556 -0.000549 -0.000454 25.25548 6.17634 3.52009 0.017556 0.000549 -0.000454 12.75175 6.17634 5.86752 -0.017556 0.000549 0.000454 20.72887 6.01067 1.42267 0.066729 0.069879 -0.033871 17.27836 6.01067 7.96494 -0.066729 0.069879 0.033871 7.57948 2.24199 7.95674 -0.066729 -0.069879 0.033871 11.03000 2.24199 1.41447 0.066729 -0.069879 -0.033871 19.46533 6.49985 2.23056 0.069584 -0.003168 0.031034 18.54191 6.49985 7.15705 -0.069584 -0.003168 -0.031034 8.84303 1.75281 7.14885 -0.069584 0.003168 -0.031034 9.76645 1.75281 2.22236 0.069584 0.003168 0.031034 20.10789 1.81799 6.12329 -0.029258 0.003967 -0.039975 17.89935 1.81799 3.26432 0.029258 0.003967 0.039975 8.20047 6.43467 3.25612 0.029258 -0.003967 0.039975 10.40901 6.43467 6.11509 -0.029258 -0.003967 -0.039975 18.71616 1.75482 6.82278 0.011265 -0.143960 0.095471 19.29107 1.75482 2.56483 -0.011265 -0.143960 -0.095471 9.59220 6.49784 2.55663 -0.011265 0.143960 -0.095471 9.01729 6.49784 6.81458 0.011265 0.143960 0.095471 3.64357 2.10546 3.11047 -0.010166 -0.057294 -0.005332 14.96592 2.10546 6.26074 0.010166 -0.057294 0.005332 24.66479 6.14720 6.26894 0.010166 0.057294 0.005332 13.34244 6.14720 3.11867 -0.010166 0.057294 -0.005332 22.08443 3.27966 2.72538 0.048680 -0.065521 0.038581 15.92280 3.27966 6.66223 -0.048680 -0.065521 -0.038581 6.22393 4.97300 6.65403 -0.048680 0.065521 -0.038581 12.38556 4.97300 2.71718 0.048680 0.065521 0.038581 12.85911 0.00000 7.52998 -0.012695 0.000000 0.021439 5.75037 0.00000 1.84123 0.012695 0.000000 -0.021439 11.98316 0.00000 8.87374 -0.017216 0.000000 -0.009294 6.62633 0.00000 0.49747 0.017216 0.000000 0.009294 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0599128521 eV energy without entropy= -688.0599128521 energy(sigma->0) = -688.05991285 d Force = 0.2408028E-02[-0.911E-03, 0.573E-02] d Energy = 0.3191938E-02-0.784E-03 d Force =-0.6169819E+01[-0.619E+01,-0.615E+01] d Ewald =-0.8279285E+01 0.211E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1935012E-01 (-0.1742803E+00) number of electron 559.9999965 magnetization augmentation part 35.1751033 magnetization free energy = -0.675763734730E+03 energy without entropy= -0.675763734730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1331626E-02 (-0.3948310E-02) number of electron 559.9999965 magnetization augmentation part 35.1577332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0902 1.0902 free energy = -0.675765066356E+03 energy without entropy= -0.675765066356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5659204E-03 (-0.1367695E-03) number of electron 559.9999965 magnetization augmentation part 35.1545078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4068 1.0743 1.7392 free energy = -0.675764500436E+03 energy without entropy= -0.675764500436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1183785E-03 (-0.5540816E-04) number of electron 559.9999965 magnetization augmentation part 35.1577219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4007 2.1685 1.0169 1.0169 free energy = -0.675764382057E+03 energy without entropy= -0.675764382057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5190370E-05 (-0.8001837E-05) number of electron 559.9999965 magnetization augmentation part 35.1577219 magnetization free energy = -0.675764376867E+03 energy without entropy= -0.675764376867E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2050 2 -35.2050 3 -34.9381 4 -34.9381 5 -34.8706 6 -34.8706 7 -34.8706 8 -34.8706 9 -39.1258 10 -39.4033 11 -38.8596 12 -38.8596 13 -38.7595 14 -38.7595 15 -38.7595 16 -38.7595 17 -94.8956 18 -94.8956 19 -94.8956 20 -94.8956 21 -94.7321 22 -94.7321 23 -94.7321 24 -94.7321 25 -93.7556 26 -93.7556 27 -93.4339 28 -93.4339 29 -93.2077 30 -93.2077 31 -93.2077 32 -93.2077 33 -74.2892 34 -74.2892 35 -74.2892 36 -74.2892 37 -74.3741 38 -74.3741 39 -74.3741 40 -74.3741 41 -74.4242 42 -74.4242 43 -74.4242 44 -74.4242 45 -74.5221 46 -74.5221 47 -74.5221 48 -74.5221 49 -74.4238 50 -74.4238 51 -74.4238 52 -74.4238 53 -74.4456 54 -74.4456 55 -74.4456 56 -74.4456 57 -74.4766 58 -74.4766 59 -74.4766 60 -74.4766 61 -74.0592 62 -74.0592 63 -74.0592 64 -74.0592 65 -75.9032 66 -75.9032 67 -75.4956 68 -75.4956 69 -75.1104 70 -75.1104 71 -75.1104 72 -75.1104 73 -74.6463 74 -74.6463 75 -74.6463 76 -74.6463 77 -74.9678 78 -74.9679 79 -74.9678 80 -74.9679 81 -74.9632 82 -74.9632 83 -74.9632 84 -74.9632 85 -75.1394 86 -75.1394 87 -39.0092 88 -39.0092 89 -39.7432 90 -39.7432 91 -38.2011 92 -38.2011 93 -39.6095 94 -39.6095 95 -38.2209 96 -38.2209 97 -38.2209 98 -38.2209 99 -38.7512 100 -38.7512 101 -38.7512 102 -38.7512 103 -37.9836 104 -37.9837 105 -37.9836 106 -37.9837 107 -38.5271 108 -38.5271 109 -38.5271 110 -38.5271 111 -38.6118 112 -38.6119 113 -38.6118 114 -38.6119 115 -38.7198 116 -38.7198 117 -38.7198 118 -38.7198 119 -38.5429 120 -38.5428 121 -38.5429 122 -38.5428 123 -38.1756 124 -38.1757 125 -38.1756 126 -38.1757 127 -38.5895 128 -38.5895 129 -38.7367 130 -38.7367 E-fermi : -0.2447 XC(G=0): -8.6304 alpha+bet : -7.8621 Fermi energy: -0.2446505111 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9329 2.00000 2 -27.9329 2.00000 3 -27.6806 2.00000 4 -27.6806 2.00000 5 -27.6087 2.00000 6 -27.6087 2.00000 7 -27.6014 2.00000 8 -27.6014 2.00000 9 -23.3600 2.00000 10 -23.3494 2.00000 11 -23.2921 2.00000 12 -23.2886 2.00000 13 -23.1879 2.00000 14 -23.1809 2.00000 15 -23.1285 2.00000 16 -23.1225 2.00000 17 -20.6078 2.00000 18 -20.5980 2.00000 19 -20.3428 2.00000 20 -20.3262 2.00000 21 -19.8255 2.00000 22 -19.8221 2.00000 23 -19.7706 2.00000 24 -19.7479 2.00000 25 -19.7321 2.00000 26 -19.7221 2.00000 27 -19.6963 2.00000 28 -19.6860 2.00000 29 -19.6704 2.00000 30 -19.6695 2.00000 31 -19.6505 2.00000 32 -19.6188 2.00000 33 -19.5977 2.00000 34 -19.5843 2.00000 35 -19.4556 2.00000 36 -19.4528 2.00000 37 -19.3521 2.00000 38 -19.3409 2.00000 39 -19.1933 2.00000 40 -19.1541 2.00000 41 -19.1330 2.00000 42 -19.1210 2.00000 43 -19.0954 2.00000 44 -19.0706 2.00000 45 -19.0669 2.00000 46 -19.0643 2.00000 47 -19.0527 2.00000 48 -19.0351 2.00000 49 -19.0215 2.00000 50 -19.0131 2.00000 51 -18.9971 2.00000 52 -18.9832 2.00000 53 -18.9759 2.00000 54 -18.9469 2.00000 55 -18.9308 2.00000 56 -18.9121 2.00000 57 -18.9001 2.00000 58 -18.8973 2.00000 59 -18.8605 2.00000 60 -18.8426 2.00000 61 -18.8065 2.00000 62 -18.7926 2.00000 63 -13.3879 2.00000 64 -13.3870 2.00000 65 -12.9820 2.00000 66 -12.9796 2.00000 67 -12.9590 2.00000 68 -12.9582 2.00000 69 -12.8301 2.00000 70 -12.8299 2.00000 71 -11.4652 2.00000 72 -11.4652 2.00000 73 -11.4410 2.00000 74 -11.4381 2.00000 75 -11.4049 2.00000 76 -11.4046 2.00000 77 -11.2200 2.00000 78 -11.2144 2.00000 79 -11.2105 2.00000 80 -11.2091 2.00000 81 -11.1945 2.00000 82 -11.1898 2.00000 83 -11.1876 2.00000 84 -11.1764 2.00000 85 -11.1525 2.00000 86 -11.1511 2.00000 87 -11.1219 2.00000 88 -11.1200 2.00000 89 -11.1096 2.00000 90 -11.1090 2.00000 91 -11.1069 2.00000 92 -11.0991 2.00000 93 -11.0911 2.00000 94 -11.0887 2.00000 95 -9.4595 2.00000 96 -9.2725 2.00000 97 -9.2345 2.00000 98 -9.1199 2.00000 99 -9.0447 2.00000 100 -8.8473 2.00000 101 -8.8138 2.00000 102 -8.7024 2.00000 103 -8.4185 2.00000 104 -8.3996 2.00000 105 -8.2618 2.00000 106 -8.2329 2.00000 107 -7.8170 2.00000 108 -7.7541 2.00000 109 -7.7411 2.00000 110 -7.7275 2.00000 111 -7.6430 2.00000 112 -7.6398 2.00000 113 -7.5904 2.00000 114 -7.5542 2.00000 115 -7.5169 2.00000 116 -7.5146 2.00000 117 -7.5051 2.00000 118 -7.4993 2.00000 119 -7.4933 2.00000 120 -7.4094 2.00000 121 -7.3626 2.00000 122 -7.3011 2.00000 123 -7.2980 2.00000 124 -7.2085 2.00000 125 -7.0006 2.00000 126 -6.9597 2.00000 127 -6.9043 2.00000 128 -6.9042 2.00000 129 -6.7489 2.00000 130 -6.7060 2.00000 131 -6.5929 2.00000 132 -6.5778 2.00000 133 -6.5738 2.00000 134 -6.5540 2.00000 135 -6.5348 2.00000 136 -6.4151 2.00000 137 -6.3947 2.00000 138 -6.3374 2.00000 139 -6.2612 2.00000 140 -6.2405 2.00000 141 -6.2100 2.00000 142 -6.1885 2.00000 143 -6.1462 2.00000 144 -6.1375 2.00000 145 -6.0057 2.00000 146 -5.9839 2.00000 147 -5.8165 2.00000 148 -5.7592 2.00000 149 -5.5775 2.00000 150 -5.5775 2.00000 151 -5.3846 2.00000 152 -5.3192 2.00000 153 -5.2895 2.00000 154 -5.2851 2.00000 155 -4.9467 2.00000 156 -4.8734 2.00000 157 -4.8666 2.00000 158 -4.6913 2.00000 159 -4.6633 2.00000 160 -4.5842 2.00000 161 -4.5591 2.00000 162 -4.4480 2.00000 163 -4.4344 2.00000 164 -4.2915 2.00000 165 -4.2459 2.00000 166 -4.1877 2.00000 167 -4.0842 2.00000 168 -4.0294 2.00000 169 -3.9232 2.00000 170 -3.7434 2.00000 171 -3.6542 2.00000 172 -3.6280 2.00000 173 -3.5221 2.00000 174 -3.5211 2.00000 175 -3.5079 2.00000 176 -3.4791 2.00000 177 -3.4761 2.00000 178 -3.3973 2.00000 179 -3.3846 2.00000 180 -3.3516 2.00000 181 -3.3296 2.00000 182 -3.2747 2.00000 183 -3.2544 2.00000 184 -3.2387 2.00000 185 -3.2225 2.00000 186 -3.1928 2.00000 187 -3.1541 2.00000 188 -3.1230 2.00000 189 -3.0998 2.00000 190 -3.0449 2.00000 191 -3.0123 2.00000 192 -3.0096 2.00000 193 -3.0026 2.00000 194 -2.9933 2.00000 195 -2.9402 2.00000 196 -2.9083 2.00000 197 -2.8816 2.00000 198 -2.8504 2.00000 199 -2.8150 2.00000 200 -2.7899 2.00000 201 -2.7667 2.00000 202 -2.6684 2.00000 203 -2.6349 2.00000 204 -2.6189 2.00000 205 -2.5895 2.00000 206 -2.5751 2.00000 207 -2.5488 2.00000 208 -2.4931 2.00000 209 -2.4445 2.00000 210 -2.4280 2.00000 211 -2.4263 2.00000 212 -2.3209 2.00000 213 -2.3045 2.00000 214 -2.2955 2.00000 215 -2.2911 2.00000 216 -2.2737 2.00000 217 -2.2707 2.00000 218 -2.1749 2.00000 219 -2.1092 2.00000 220 -2.0642 2.00000 221 -2.0501 2.00000 222 -2.0353 2.00000 223 -2.0338 2.00000 224 -1.7984 2.00000 225 -1.7919 2.00000 226 -1.7902 2.00000 227 -1.7815 2.00000 228 -1.7156 2.00000 229 -1.6448 2.00000 230 -1.6348 2.00000 231 -1.6141 2.00000 232 -1.5792 2.00000 233 -1.5623 2.00000 234 -1.5563 2.00000 235 -1.5198 2.00000 236 -1.4805 2.00000 237 -1.4719 2.00000 238 -1.4249 2.00000 239 -1.3518 2.00000 240 -1.3429 2.00000 241 -1.3323 2.00000 242 -1.3187 2.00000 243 -1.2480 2.00000 244 -1.2096 2.00000 245 -1.2085 2.00000 246 -1.1402 2.00000 247 -1.1142 2.00000 248 -1.1105 2.00000 249 -1.0814 2.00000 250 -1.0541 2.00000 251 -1.0352 2.00000 252 -1.0076 2.00000 253 -1.0071 2.00000 254 -0.9860 2.00000 255 -0.9671 2.00000 256 -0.9511 2.00000 257 -0.9127 2.00000 258 -0.9035 2.00000 259 -0.8996 2.00000 260 -0.8968 2.00000 261 -0.8962 2.00000 262 -0.8735 2.00000 263 -0.8465 2.00000 264 -0.8226 2.00000 265 -0.7833 2.00000 266 -0.7784 2.00000 267 -0.7712 2.00000 268 -0.7535 2.00000 269 -0.7349 2.00000 270 -0.7206 2.00000 271 -0.7181 2.00000 272 -0.7177 2.00000 273 -0.6921 2.00000 274 -0.6743 2.00000 275 -0.5958 2.00000 276 -0.5872 2.00000 277 -0.5869 2.00000 278 -0.5675 2.00000 279 -0.4953 2.00000 280 -0.4770 2.00000 281 4.5314 0.00000 282 5.4568 0.00000 283 5.8092 0.00000 284 6.1856 0.00000 285 6.2522 0.00000 286 6.4644 0.00000 287 6.5541 0.00000 288 6.6422 0.00000 289 6.6559 0.00000 290 6.6777 0.00000 291 7.0295 0.00000 292 7.0597 0.00000 293 7.0652 0.00000 294 7.1854 0.00000 295 7.2571 0.00000 296 7.3245 0.00000 297 7.4120 0.00000 298 7.4366 0.00000 299 7.5434 0.00000 300 7.5860 0.00000 301 7.6420 0.00000 302 7.6969 0.00000 303 7.6997 0.00000 304 7.7825 0.00000 305 7.7968 0.00000 306 7.8294 0.00000 307 7.9275 0.00000 308 7.9431 0.00000 309 7.9473 0.00000 310 7.9521 0.00000 311 8.0119 0.00000 312 8.0864 0.00000 313 8.0908 0.00000 314 8.0915 0.00000 315 8.1581 0.00000 316 8.1923 0.00000 317 8.2193 0.00000 318 8.2274 0.00000 319 8.2558 0.00000 320 8.2701 0.00000 321 8.2814 0.00000 322 8.2904 0.00000 323 8.3907 0.00000 324 8.4257 0.00000 325 8.4351 0.00000 326 8.4480 0.00000 327 8.5053 0.00000 328 8.5130 0.00000 329 8.5162 0.00000 330 8.6393 0.00000 331 8.6938 0.00000 332 8.7004 0.00000 333 8.7130 0.00000 334 8.7525 0.00000 335 8.7835 0.00000 336 8.8294 0.00000 337 8.8428 0.00000 338 8.8968 0.00000 339 8.9172 0.00000 340 8.9441 0.00000 341 8.9456 0.00000 342 8.9466 0.00000 343 9.0075 0.00000 344 9.0078 0.00000 345 9.0766 0.00000 346 9.0824 0.00000 347 9.0959 0.00000 348 9.1685 0.00000 349 9.2090 0.00000 350 9.2165 0.00000 351 9.2255 0.00000 352 9.2282 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9329 2.00000 2 -27.9329 2.00000 3 -27.6806 2.00000 4 -27.6806 2.00000 5 -27.6087 2.00000 6 -27.6087 2.00000 7 -27.6014 2.00000 8 -27.6014 2.00000 9 -23.3591 2.00000 10 -23.3504 2.00000 11 -23.2930 2.00000 12 -23.2876 2.00000 13 -23.1885 2.00000 14 -23.1803 2.00000 15 -23.1278 2.00000 16 -23.1231 2.00000 17 -20.6078 2.00000 18 -20.5980 2.00000 19 -20.3429 2.00000 20 -20.3264 2.00000 21 -19.8243 2.00000 22 -19.8237 2.00000 23 -19.7660 2.00000 24 -19.7526 2.00000 25 -19.7306 2.00000 26 -19.7268 2.00000 27 -19.6901 2.00000 28 -19.6835 2.00000 29 -19.6716 2.00000 30 -19.6708 2.00000 31 -19.6450 2.00000 32 -19.6353 2.00000 33 -19.5896 2.00000 34 -19.5844 2.00000 35 -19.4557 2.00000 36 -19.4516 2.00000 37 -19.3509 2.00000 38 -19.3424 2.00000 39 -19.1929 2.00000 40 -19.1594 2.00000 41 -19.1353 2.00000 42 -19.1169 2.00000 43 -19.0883 2.00000 44 -19.0797 2.00000 45 -19.0666 2.00000 46 -19.0550 2.00000 47 -19.0526 2.00000 48 -19.0384 2.00000 49 -19.0290 2.00000 50 -19.0058 2.00000 51 -18.9976 2.00000 52 -18.9858 2.00000 53 -18.9747 2.00000 54 -18.9464 2.00000 55 -18.9300 2.00000 56 -18.9152 2.00000 57 -18.8979 2.00000 58 -18.8978 2.00000 59 -18.8594 2.00000 60 -18.8433 2.00000 61 -18.8073 2.00000 62 -18.7921 2.00000 63 -13.3876 2.00000 64 -13.3873 2.00000 65 -12.9814 2.00000 66 -12.9800 2.00000 67 -12.9590 2.00000 68 -12.9582 2.00000 69 -12.8305 2.00000 70 -12.8293 2.00000 71 -11.4657 2.00000 72 -11.4650 2.00000 73 -11.4401 2.00000 74 -11.4390 2.00000 75 -11.4049 2.00000 76 -11.4046 2.00000 77 -11.2175 2.00000 78 -11.2173 2.00000 79 -11.2108 2.00000 80 -11.2107 2.00000 81 -11.1913 2.00000 82 -11.1901 2.00000 83 -11.1837 2.00000 84 -11.1825 2.00000 85 -11.1512 2.00000 86 -11.1511 2.00000 87 -11.1213 2.00000 88 -11.1212 2.00000 89 -11.1099 2.00000 90 -11.1091 2.00000 91 -11.1035 2.00000 92 -11.1031 2.00000 93 -11.0895 2.00000 94 -11.0894 2.00000 95 -9.4301 2.00000 96 -9.3455 2.00000 97 -9.1990 2.00000 98 -9.1182 2.00000 99 -8.9912 2.00000 100 -8.9131 2.00000 101 -8.7764 2.00000 102 -8.7262 2.00000 103 -8.4187 2.00000 104 -8.4000 2.00000 105 -8.2600 2.00000 106 -8.2309 2.00000 107 -7.8121 2.00000 108 -7.7539 2.00000 109 -7.7453 2.00000 110 -7.7312 2.00000 111 -7.6376 2.00000 112 -7.6212 2.00000 113 -7.5954 2.00000 114 -7.5641 2.00000 115 -7.5247 2.00000 116 -7.5148 2.00000 117 -7.5067 2.00000 118 -7.4810 2.00000 119 -7.4573 2.00000 120 -7.4303 2.00000 121 -7.3764 2.00000 122 -7.3233 2.00000 123 -7.2812 2.00000 124 -7.2125 2.00000 125 -7.0058 2.00000 126 -6.9694 2.00000 127 -6.9306 2.00000 128 -6.9277 2.00000 129 -6.6699 2.00000 130 -6.6624 2.00000 131 -6.6488 2.00000 132 -6.6288 2.00000 133 -6.5434 2.00000 134 -6.5428 2.00000 135 -6.4817 2.00000 136 -6.4266 2.00000 137 -6.4033 2.00000 138 -6.3843 2.00000 139 -6.2483 2.00000 140 -6.2423 2.00000 141 -6.2097 2.00000 142 -6.1923 2.00000 143 -6.1394 2.00000 144 -6.1391 2.00000 145 -6.0152 2.00000 146 -5.9732 2.00000 147 -5.8054 2.00000 148 -5.7707 2.00000 149 -5.5757 2.00000 150 -5.5696 2.00000 151 -5.3855 2.00000 152 -5.3101 2.00000 153 -5.2996 2.00000 154 -5.2941 2.00000 155 -4.9065 2.00000 156 -4.9035 2.00000 157 -4.8254 2.00000 158 -4.7468 2.00000 159 -4.6711 2.00000 160 -4.5616 2.00000 161 -4.5411 2.00000 162 -4.4643 2.00000 163 -4.4454 2.00000 164 -4.2721 2.00000 165 -4.2552 2.00000 166 -4.1999 2.00000 167 -4.0764 2.00000 168 -4.0374 2.00000 169 -3.9329 2.00000 170 -3.7511 2.00000 171 -3.6289 2.00000 172 -3.5956 2.00000 173 -3.5559 2.00000 174 -3.5539 2.00000 175 -3.4982 2.00000 176 -3.4809 2.00000 177 -3.4438 2.00000 178 -3.4298 2.00000 179 -3.3897 2.00000 180 -3.3885 2.00000 181 -3.3006 2.00000 182 -3.2777 2.00000 183 -3.2316 2.00000 184 -3.2199 2.00000 185 -3.1866 2.00000 186 -3.1791 2.00000 187 -3.1586 2.00000 188 -3.1442 2.00000 189 -3.0982 2.00000 190 -3.0918 2.00000 191 -3.0253 2.00000 192 -3.0073 2.00000 193 -2.9854 2.00000 194 -2.9728 2.00000 195 -2.9364 2.00000 196 -2.9183 2.00000 197 -2.9080 2.00000 198 -2.8828 2.00000 199 -2.8275 2.00000 200 -2.7781 2.00000 201 -2.7097 2.00000 202 -2.7042 2.00000 203 -2.6159 2.00000 204 -2.6148 2.00000 205 -2.5868 2.00000 206 -2.5790 2.00000 207 -2.5132 2.00000 208 -2.4958 2.00000 209 -2.4556 2.00000 210 -2.4241 2.00000 211 -2.3517 2.00000 212 -2.3390 2.00000 213 -2.3248 2.00000 214 -2.3089 2.00000 215 -2.2955 2.00000 216 -2.2881 2.00000 217 -2.2289 2.00000 218 -2.2172 2.00000 219 -2.1014 2.00000 220 -2.0780 2.00000 221 -2.0598 2.00000 222 -2.0517 2.00000 223 -1.9836 2.00000 224 -1.8248 2.00000 225 -1.8096 2.00000 226 -1.7789 2.00000 227 -1.7546 2.00000 228 -1.7447 2.00000 229 -1.6285 2.00000 230 -1.6223 2.00000 231 -1.6000 2.00000 232 -1.5989 2.00000 233 -1.5842 2.00000 234 -1.5399 2.00000 235 -1.5022 2.00000 236 -1.4965 2.00000 237 -1.4748 2.00000 238 -1.4389 2.00000 239 -1.3524 2.00000 240 -1.3435 2.00000 241 -1.3263 2.00000 242 -1.3201 2.00000 243 -1.2496 2.00000 244 -1.2418 2.00000 245 -1.1945 2.00000 246 -1.1411 2.00000 247 -1.1098 2.00000 248 -1.1026 2.00000 249 -1.0535 2.00000 250 -1.0423 2.00000 251 -1.0399 2.00000 252 -1.0199 2.00000 253 -1.0142 2.00000 254 -0.9951 2.00000 255 -0.9698 2.00000 256 -0.9650 2.00000 257 -0.9228 2.00000 258 -0.9045 2.00000 259 -0.9031 2.00000 260 -0.8878 2.00000 261 -0.8786 2.00000 262 -0.8665 2.00000 263 -0.8190 2.00000 264 -0.8020 2.00000 265 -0.7936 2.00000 266 -0.7834 2.00000 267 -0.7651 2.00000 268 -0.7637 2.00000 269 -0.7444 2.00000 270 -0.7402 2.00000 271 -0.7196 2.00000 272 -0.7104 2.00000 273 -0.6915 2.00000 274 -0.6866 2.00000 275 -0.6213 2.00000 276 -0.5905 2.00000 277 -0.5818 2.00000 278 -0.5328 2.00000 279 -0.5039 2.00000 280 -0.4852 2.00000 281 4.8666 0.00000 282 4.9878 0.00000 283 5.8934 0.00000 284 6.0478 0.00000 285 6.2899 0.00000 286 6.3814 0.00000 287 6.5033 0.00000 288 6.6605 0.00000 289 6.7187 0.00000 290 6.9308 0.00000 291 6.9706 0.00000 292 7.0380 0.00000 293 7.1977 0.00000 294 7.2273 0.00000 295 7.3176 0.00000 296 7.3299 0.00000 297 7.3777 0.00000 298 7.5000 0.00000 299 7.5332 0.00000 300 7.5886 0.00000 301 7.6036 0.00000 302 7.6633 0.00000 303 7.7159 0.00000 304 7.7715 0.00000 305 7.7871 0.00000 306 7.7979 0.00000 307 7.8532 0.00000 308 7.9046 0.00000 309 7.9606 0.00000 310 7.9729 0.00000 311 7.9896 0.00000 312 8.0371 0.00000 313 8.0722 0.00000 314 8.1328 0.00000 315 8.1397 0.00000 316 8.1674 0.00000 317 8.1909 0.00000 318 8.2187 0.00000 319 8.2391 0.00000 320 8.2459 0.00000 321 8.3081 0.00000 322 8.3220 0.00000 323 8.3983 0.00000 324 8.4356 0.00000 325 8.4408 0.00000 326 8.5066 0.00000 327 8.5269 0.00000 328 8.5769 0.00000 329 8.5845 0.00000 330 8.6265 0.00000 331 8.6390 0.00000 332 8.7027 0.00000 333 8.7124 0.00000 334 8.7565 0.00000 335 8.7728 0.00000 336 8.7925 0.00000 337 8.8361 0.00000 338 8.8606 0.00000 339 8.8762 0.00000 340 8.9003 0.00000 341 8.9172 0.00000 342 8.9489 0.00000 343 8.9658 0.00000 344 9.0413 0.00000 345 9.0864 0.00000 346 9.1056 0.00000 347 9.1221 0.00000 348 9.1631 0.00000 349 9.2001 0.00000 350 9.2394 0.00000 351 9.2704 0.00000 352 9.2800 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9329 2.00000 2 -27.9329 2.00000 3 -27.6806 2.00000 4 -27.6806 2.00000 5 -27.6087 2.00000 6 -27.6087 2.00000 7 -27.6014 2.00000 8 -27.6014 2.00000 9 -23.3582 2.00000 10 -23.3513 2.00000 11 -23.2941 2.00000 12 -23.2866 2.00000 13 -23.1892 2.00000 14 -23.1797 2.00000 15 -23.1272 2.00000 16 -23.1238 2.00000 17 -20.6079 2.00000 18 -20.5980 2.00000 19 -20.3428 2.00000 20 -20.3264 2.00000 21 -19.8249 2.00000 22 -19.8236 2.00000 23 -19.7604 2.00000 24 -19.7570 2.00000 25 -19.7356 2.00000 26 -19.7258 2.00000 27 -19.6862 2.00000 28 -19.6857 2.00000 29 -19.6717 2.00000 30 -19.6646 2.00000 31 -19.6497 2.00000 32 -19.6364 2.00000 33 -19.5949 2.00000 34 -19.5782 2.00000 35 -19.4561 2.00000 36 -19.4517 2.00000 37 -19.3500 2.00000 38 -19.3431 2.00000 39 -19.1923 2.00000 40 -19.1638 2.00000 41 -19.1388 2.00000 42 -19.1107 2.00000 43 -19.0888 2.00000 44 -19.0690 2.00000 45 -19.0678 2.00000 46 -19.0626 2.00000 47 -19.0536 2.00000 48 -19.0398 2.00000 49 -19.0230 2.00000 50 -19.0099 2.00000 51 -18.9958 2.00000 52 -18.9909 2.00000 53 -18.9747 2.00000 54 -18.9451 2.00000 55 -18.9261 2.00000 56 -18.9168 2.00000 57 -18.9002 2.00000 58 -18.8968 2.00000 59 -18.8582 2.00000 60 -18.8441 2.00000 61 -18.8082 2.00000 62 -18.7915 2.00000 63 -13.3881 2.00000 64 -13.3867 2.00000 65 -12.9828 2.00000 66 -12.9788 2.00000 67 -12.9596 2.00000 68 -12.9574 2.00000 69 -12.8311 2.00000 70 -12.8286 2.00000 71 -11.4661 2.00000 72 -11.4648 2.00000 73 -11.4399 2.00000 74 -11.4392 2.00000 75 -11.4047 2.00000 76 -11.4047 2.00000 77 -11.2194 2.00000 78 -11.2143 2.00000 79 -11.2108 2.00000 80 -11.2087 2.00000 81 -11.1962 2.00000 82 -11.1895 2.00000 83 -11.1871 2.00000 84 -11.1774 2.00000 85 -11.1537 2.00000 86 -11.1506 2.00000 87 -11.1222 2.00000 88 -11.1195 2.00000 89 -11.1111 2.00000 90 -11.1078 2.00000 91 -11.1076 2.00000 92 -11.0984 2.00000 93 -11.0911 2.00000 94 -11.0888 2.00000 95 -9.4636 2.00000 96 -9.2575 2.00000 97 -9.2106 2.00000 98 -9.0800 2.00000 99 -9.0783 2.00000 100 -8.9021 2.00000 101 -8.8695 2.00000 102 -8.6268 2.00000 103 -8.4187 2.00000 104 -8.4049 2.00000 105 -8.2610 2.00000 106 -8.2314 2.00000 107 -7.8102 2.00000 108 -7.7582 2.00000 109 -7.7401 2.00000 110 -7.7365 2.00000 111 -7.6431 2.00000 112 -7.5885 2.00000 113 -7.5827 2.00000 114 -7.5752 2.00000 115 -7.5533 2.00000 116 -7.5160 2.00000 117 -7.4942 2.00000 118 -7.4913 2.00000 119 -7.4413 2.00000 120 -7.4302 2.00000 121 -7.3872 2.00000 122 -7.3431 2.00000 123 -7.2983 2.00000 124 -7.2107 2.00000 125 -7.0037 2.00000 126 -6.9357 2.00000 127 -6.9325 2.00000 128 -6.8931 2.00000 129 -6.7582 2.00000 130 -6.7204 2.00000 131 -6.5948 2.00000 132 -6.5726 2.00000 133 -6.5671 2.00000 134 -6.4947 2.00000 135 -6.4811 2.00000 136 -6.4253 2.00000 137 -6.4226 2.00000 138 -6.4006 2.00000 139 -6.2718 2.00000 140 -6.2245 2.00000 141 -6.2069 2.00000 142 -6.1807 2.00000 143 -6.1515 2.00000 144 -6.1324 2.00000 145 -6.0281 2.00000 146 -5.9579 2.00000 147 -5.7958 2.00000 148 -5.7827 2.00000 149 -5.5746 2.00000 150 -5.5622 2.00000 151 -5.3855 2.00000 152 -5.3523 2.00000 153 -5.3079 2.00000 154 -5.2467 2.00000 155 -4.9278 2.00000 156 -4.8830 2.00000 157 -4.7749 2.00000 158 -4.7704 2.00000 159 -4.7116 2.00000 160 -4.5313 2.00000 161 -4.5290 2.00000 162 -4.5269 2.00000 163 -4.4172 2.00000 164 -4.2605 2.00000 165 -4.2601 2.00000 166 -4.2173 2.00000 167 -4.0817 2.00000 168 -4.0242 2.00000 169 -3.9376 2.00000 170 -3.7357 2.00000 171 -3.6444 2.00000 172 -3.6319 2.00000 173 -3.5795 2.00000 174 -3.5158 2.00000 175 -3.5055 2.00000 176 -3.4651 2.00000 177 -3.4446 2.00000 178 -3.4383 2.00000 179 -3.4160 2.00000 180 -3.3661 2.00000 181 -3.2958 2.00000 182 -3.2793 2.00000 183 -3.2430 2.00000 184 -3.2254 2.00000 185 -3.2192 2.00000 186 -3.1386 2.00000 187 -3.1336 2.00000 188 -3.1259 2.00000 189 -3.1015 2.00000 190 -3.0992 2.00000 191 -3.0055 2.00000 192 -3.0053 2.00000 193 -3.0031 2.00000 194 -2.9426 2.00000 195 -2.9288 2.00000 196 -2.9273 2.00000 197 -2.9072 2.00000 198 -2.9012 2.00000 199 -2.7951 2.00000 200 -2.7807 2.00000 201 -2.7154 2.00000 202 -2.6364 2.00000 203 -2.6266 2.00000 204 -2.6221 2.00000 205 -2.5934 2.00000 206 -2.5904 2.00000 207 -2.5818 2.00000 208 -2.4711 2.00000 209 -2.4561 2.00000 210 -2.4180 2.00000 211 -2.3700 2.00000 212 -2.3624 2.00000 213 -2.3319 2.00000 214 -2.2900 2.00000 215 -2.2800 2.00000 216 -2.2736 2.00000 217 -2.2432 2.00000 218 -2.2061 2.00000 219 -2.1265 2.00000 220 -2.0674 2.00000 221 -2.0526 2.00000 222 -2.0291 2.00000 223 -2.0210 2.00000 224 -1.8293 2.00000 225 -1.8061 2.00000 226 -1.7995 2.00000 227 -1.7437 2.00000 228 -1.7285 2.00000 229 -1.6487 2.00000 230 -1.6161 2.00000 231 -1.6073 2.00000 232 -1.5837 2.00000 233 -1.5492 2.00000 234 -1.5367 2.00000 235 -1.5227 2.00000 236 -1.5139 2.00000 237 -1.4657 2.00000 238 -1.4356 2.00000 239 -1.3545 2.00000 240 -1.3516 2.00000 241 -1.3279 2.00000 242 -1.3155 2.00000 243 -1.3050 2.00000 244 -1.2253 2.00000 245 -1.2050 2.00000 246 -1.1281 2.00000 247 -1.0995 2.00000 248 -1.0894 2.00000 249 -1.0656 2.00000 250 -1.0413 2.00000 251 -1.0273 2.00000 252 -1.0240 2.00000 253 -1.0022 2.00000 254 -0.9991 2.00000 255 -0.9737 2.00000 256 -0.9290 2.00000 257 -0.9185 2.00000 258 -0.9179 2.00000 259 -0.9004 2.00000 260 -0.8947 2.00000 261 -0.8502 2.00000 262 -0.8392 2.00000 263 -0.8354 2.00000 264 -0.8323 2.00000 265 -0.8081 2.00000 266 -0.7856 2.00000 267 -0.7844 2.00000 268 -0.7831 2.00000 269 -0.7377 2.00000 270 -0.7357 2.00000 271 -0.7074 2.00000 272 -0.7027 2.00000 273 -0.6983 2.00000 274 -0.6883 2.00000 275 -0.6178 2.00000 276 -0.6088 2.00000 277 -0.5795 2.00000 278 -0.5382 2.00000 279 -0.4898 2.00000 280 -0.4810 2.00000 281 5.0172 0.00000 282 5.1980 0.00000 283 5.2889 0.00000 284 6.0610 0.00000 285 6.2561 0.00000 286 6.4618 0.00000 287 6.5825 0.00000 288 6.6552 0.00000 289 6.7814 0.00000 290 6.8037 0.00000 291 7.0691 0.00000 292 7.1029 0.00000 293 7.2022 0.00000 294 7.2408 0.00000 295 7.3359 0.00000 296 7.4163 0.00000 297 7.5054 0.00000 298 7.5121 0.00000 299 7.5262 0.00000 300 7.5800 0.00000 301 7.5820 0.00000 302 7.6804 0.00000 303 7.7401 0.00000 304 7.7840 0.00000 305 7.7916 0.00000 306 7.8125 0.00000 307 7.8189 0.00000 308 7.8957 0.00000 309 7.9045 0.00000 310 7.9305 0.00000 311 7.9711 0.00000 312 7.9979 0.00000 313 8.0688 0.00000 314 8.0802 0.00000 315 8.1089 0.00000 316 8.1853 0.00000 317 8.2405 0.00000 318 8.2494 0.00000 319 8.2567 0.00000 320 8.2790 0.00000 321 8.3029 0.00000 322 8.3686 0.00000 323 8.3819 0.00000 324 8.4237 0.00000 325 8.4351 0.00000 326 8.4750 0.00000 327 8.5034 0.00000 328 8.5414 0.00000 329 8.5839 0.00000 330 8.5922 0.00000 331 8.6225 0.00000 332 8.6818 0.00000 333 8.7429 0.00000 334 8.7434 0.00000 335 8.7467 0.00000 336 8.7915 0.00000 337 8.8162 0.00000 338 8.8231 0.00000 339 8.8234 0.00000 340 8.9398 0.00000 341 8.9422 0.00000 342 8.9841 0.00000 343 9.0100 0.00000 344 9.0199 0.00000 345 9.0215 0.00000 346 9.0552 0.00000 347 9.1003 0.00000 348 9.2007 0.00000 349 9.2393 0.00000 350 9.2435 0.00000 351 9.2723 0.00000 352 9.3056 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9329 2.00000 2 -27.9329 2.00000 3 -27.6806 2.00000 4 -27.6806 2.00000 5 -27.6087 2.00000 6 -27.6087 2.00000 7 -27.6015 2.00000 8 -27.6014 2.00000 9 -23.3596 2.00000 10 -23.3489 2.00000 11 -23.2918 2.00000 12 -23.2884 2.00000 13 -23.1883 2.00000 14 -23.1813 2.00000 15 -23.1287 2.00000 16 -23.1226 2.00000 17 -20.6033 2.00000 18 -20.6025 2.00000 19 -20.3377 2.00000 20 -20.3317 2.00000 21 -19.8295 2.00000 22 -19.8217 2.00000 23 -19.7977 2.00000 24 -19.7318 2.00000 25 -19.7223 2.00000 26 -19.7195 2.00000 27 -19.7008 2.00000 28 -19.6753 2.00000 29 -19.6709 2.00000 30 -19.6632 2.00000 31 -19.6426 2.00000 32 -19.6309 2.00000 33 -19.5910 2.00000 34 -19.5889 2.00000 35 -19.4943 2.00000 36 -19.4092 2.00000 37 -19.3753 2.00000 38 -19.3146 2.00000 39 -19.1888 2.00000 40 -19.1535 2.00000 41 -19.1334 2.00000 42 -19.1235 2.00000 43 -19.0905 2.00000 44 -19.0735 2.00000 45 -19.0684 2.00000 46 -19.0635 2.00000 47 -19.0570 2.00000 48 -19.0363 2.00000 49 -19.0333 2.00000 50 -19.0064 2.00000 51 -19.0010 2.00000 52 -18.9849 2.00000 53 -18.9752 2.00000 54 -18.9470 2.00000 55 -18.9295 2.00000 56 -18.9171 2.00000 57 -18.9017 2.00000 58 -18.8956 2.00000 59 -18.8597 2.00000 60 -18.8415 2.00000 61 -18.8060 2.00000 62 -18.7921 2.00000 63 -13.3915 2.00000 64 -13.3915 2.00000 65 -12.9802 2.00000 66 -12.9765 2.00000 67 -12.9539 2.00000 68 -12.9539 2.00000 69 -12.8307 2.00000 70 -12.8288 2.00000 71 -11.4672 2.00000 72 -11.4661 2.00000 73 -11.4407 2.00000 74 -11.4389 2.00000 75 -11.4094 2.00000 76 -11.4089 2.00000 77 -11.2192 2.00000 78 -11.2114 2.00000 79 -11.2112 2.00000 80 -11.2069 2.00000 81 -11.1943 2.00000 82 -11.1896 2.00000 83 -11.1886 2.00000 84 -11.1772 2.00000 85 -11.1524 2.00000 86 -11.1509 2.00000 87 -11.1217 2.00000 88 -11.1196 2.00000 89 -11.1114 2.00000 90 -11.1086 2.00000 91 -11.1061 2.00000 92 -11.1000 2.00000 93 -11.0911 2.00000 94 -11.0884 2.00000 95 -9.3690 2.00000 96 -9.2319 2.00000 97 -9.1613 2.00000 98 -9.1356 2.00000 99 -8.9920 2.00000 100 -8.9613 2.00000 101 -8.9276 2.00000 102 -8.8109 2.00000 103 -8.4113 2.00000 104 -8.4086 2.00000 105 -8.2536 2.00000 106 -8.2478 2.00000 107 -7.7865 2.00000 108 -7.7745 2.00000 109 -7.7443 2.00000 110 -7.7412 2.00000 111 -7.6421 2.00000 112 -7.6118 2.00000 113 -7.5847 2.00000 114 -7.5488 2.00000 115 -7.5283 2.00000 116 -7.5144 2.00000 117 -7.5108 2.00000 118 -7.4661 2.00000 119 -7.4616 2.00000 120 -7.4209 2.00000 121 -7.3662 2.00000 122 -7.3076 2.00000 123 -7.3016 2.00000 124 -7.2097 2.00000 125 -7.0019 2.00000 126 -6.9980 2.00000 127 -6.8663 2.00000 128 -6.8296 2.00000 129 -6.7232 2.00000 130 -6.7144 2.00000 131 -6.6153 2.00000 132 -6.5787 2.00000 133 -6.5512 2.00000 134 -6.4865 2.00000 135 -6.4752 2.00000 136 -6.4045 2.00000 137 -6.3633 2.00000 138 -6.3441 2.00000 139 -6.3255 2.00000 140 -6.3136 2.00000 141 -6.2896 2.00000 142 -6.1758 2.00000 143 -6.1637 2.00000 144 -6.1545 2.00000 145 -5.9903 2.00000 146 -5.9854 2.00000 147 -5.8174 2.00000 148 -5.7470 2.00000 149 -5.5941 2.00000 150 -5.5751 2.00000 151 -5.3962 2.00000 152 -5.3003 2.00000 153 -5.2620 2.00000 154 -5.2535 2.00000 155 -4.9666 2.00000 156 -4.8912 2.00000 157 -4.8357 2.00000 158 -4.7054 2.00000 159 -4.6765 2.00000 160 -4.6126 2.00000 161 -4.5274 2.00000 162 -4.4591 2.00000 163 -4.4186 2.00000 164 -4.2645 2.00000 165 -4.2563 2.00000 166 -4.2046 2.00000 167 -4.0944 2.00000 168 -4.0028 2.00000 169 -3.8978 2.00000 170 -3.8359 2.00000 171 -3.6530 2.00000 172 -3.5837 2.00000 173 -3.5715 2.00000 174 -3.5613 2.00000 175 -3.5123 2.00000 176 -3.4505 2.00000 177 -3.4345 2.00000 178 -3.4274 2.00000 179 -3.4238 2.00000 180 -3.3749 2.00000 181 -3.2318 2.00000 182 -3.2167 2.00000 183 -3.1955 2.00000 184 -3.1855 2.00000 185 -3.1834 2.00000 186 -3.1527 2.00000 187 -3.1374 2.00000 188 -3.1249 2.00000 189 -3.0917 2.00000 190 -3.0896 2.00000 191 -3.0811 2.00000 192 -3.0211 2.00000 193 -3.0208 2.00000 194 -2.9806 2.00000 195 -2.9408 2.00000 196 -2.8964 2.00000 197 -2.8595 2.00000 198 -2.8530 2.00000 199 -2.8489 2.00000 200 -2.7840 2.00000 201 -2.7223 2.00000 202 -2.6949 2.00000 203 -2.6595 2.00000 204 -2.6585 2.00000 205 -2.6215 2.00000 206 -2.5882 2.00000 207 -2.5615 2.00000 208 -2.5476 2.00000 209 -2.4654 2.00000 210 -2.4550 2.00000 211 -2.4356 2.00000 212 -2.4037 2.00000 213 -2.2913 2.00000 214 -2.2587 2.00000 215 -2.2548 2.00000 216 -2.2202 2.00000 217 -2.2137 2.00000 218 -2.1608 2.00000 219 -2.0960 2.00000 220 -2.0675 2.00000 221 -2.0047 2.00000 222 -1.9908 2.00000 223 -1.8775 2.00000 224 -1.8185 2.00000 225 -1.8084 2.00000 226 -1.7940 2.00000 227 -1.7869 2.00000 228 -1.7077 2.00000 229 -1.6559 2.00000 230 -1.6541 2.00000 231 -1.6223 2.00000 232 -1.6050 2.00000 233 -1.5883 2.00000 234 -1.5663 2.00000 235 -1.5588 2.00000 236 -1.5560 2.00000 237 -1.5065 2.00000 238 -1.4654 2.00000 239 -1.3607 2.00000 240 -1.3221 2.00000 241 -1.3216 2.00000 242 -1.3185 2.00000 243 -1.2204 2.00000 244 -1.2017 2.00000 245 -1.1539 2.00000 246 -1.1230 2.00000 247 -1.1179 2.00000 248 -1.1074 2.00000 249 -1.0866 2.00000 250 -1.0466 2.00000 251 -1.0383 2.00000 252 -1.0323 2.00000 253 -0.9955 2.00000 254 -0.9869 2.00000 255 -0.9716 2.00000 256 -0.9591 2.00000 257 -0.9339 2.00000 258 -0.9132 2.00000 259 -0.9025 2.00000 260 -0.8984 2.00000 261 -0.8815 2.00000 262 -0.8406 2.00000 263 -0.8208 2.00000 264 -0.8191 2.00000 265 -0.8171 2.00000 266 -0.8075 2.00000 267 -0.7923 2.00000 268 -0.7921 2.00000 269 -0.7602 2.00000 270 -0.7566 2.00000 271 -0.7511 2.00000 272 -0.7257 2.00000 273 -0.7041 2.00000 274 -0.6455 2.00000 275 -0.6012 2.00000 276 -0.5855 2.00000 277 -0.5794 2.00000 278 -0.5630 2.00000 279 -0.4928 2.00000 280 -0.4701 2.00000 281 5.0889 0.00000 282 5.2072 0.00000 283 5.9263 0.00000 284 6.0445 0.00000 285 6.1204 0.00000 286 6.1911 0.00000 287 6.6050 0.00000 288 6.6681 0.00000 289 6.7481 0.00000 290 6.9183 0.00000 291 6.9324 0.00000 292 7.0164 0.00000 293 7.0374 0.00000 294 7.0798 0.00000 295 7.2991 0.00000 296 7.3218 0.00000 297 7.3579 0.00000 298 7.5000 0.00000 299 7.5026 0.00000 300 7.5468 0.00000 301 7.5725 0.00000 302 7.6075 0.00000 303 7.6781 0.00000 304 7.7429 0.00000 305 7.7666 0.00000 306 7.7685 0.00000 307 7.8606 0.00000 308 7.8809 0.00000 309 7.9573 0.00000 310 7.9958 0.00000 311 8.0263 0.00000 312 8.0300 0.00000 313 8.0662 0.00000 314 8.0884 0.00000 315 8.0919 0.00000 316 8.1505 0.00000 317 8.1534 0.00000 318 8.1971 0.00000 319 8.2619 0.00000 320 8.3482 0.00000 321 8.3615 0.00000 322 8.3783 0.00000 323 8.4228 0.00000 324 8.4691 0.00000 325 8.5228 0.00000 326 8.5436 0.00000 327 8.5521 0.00000 328 8.5592 0.00000 329 8.5767 0.00000 330 8.6773 0.00000 331 8.6845 0.00000 332 8.7057 0.00000 333 8.7310 0.00000 334 8.7520 0.00000 335 8.8342 0.00000 336 8.8358 0.00000 337 8.8594 0.00000 338 8.8877 0.00000 339 8.9145 0.00000 340 8.9234 0.00000 341 8.9798 0.00000 342 8.9853 0.00000 343 8.9954 0.00000 344 9.0924 0.00000 345 9.1013 0.00000 346 9.1210 0.00000 347 9.1534 0.00000 348 9.1599 0.00000 349 9.1933 0.00000 350 9.2318 0.00000 351 9.3030 0.00000 352 9.3112 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9329 2.00000 2 -27.9329 2.00000 3 -27.6806 2.00000 4 -27.6806 2.00000 5 -27.6087 2.00000 6 -27.6087 2.00000 7 -27.6014 2.00000 8 -27.6014 2.00000 9 -23.3587 2.00000 10 -23.3499 2.00000 11 -23.2929 2.00000 12 -23.2874 2.00000 13 -23.1890 2.00000 14 -23.1807 2.00000 15 -23.1281 2.00000 16 -23.1233 2.00000 17 -20.6035 2.00000 18 -20.6027 2.00000 19 -20.3378 2.00000 20 -20.3318 2.00000 21 -19.8317 2.00000 22 -19.8258 2.00000 23 -19.7841 2.00000 24 -19.7387 2.00000 25 -19.7264 2.00000 26 -19.7198 2.00000 27 -19.7016 2.00000 28 -19.6724 2.00000 29 -19.6724 2.00000 30 -19.6585 2.00000 31 -19.6419 2.00000 32 -19.6364 2.00000 33 -19.5899 2.00000 34 -19.5888 2.00000 35 -19.4928 2.00000 36 -19.4103 2.00000 37 -19.3761 2.00000 38 -19.3132 2.00000 39 -19.1888 2.00000 40 -19.1589 2.00000 41 -19.1358 2.00000 42 -19.1190 2.00000 43 -19.0865 2.00000 44 -19.0738 2.00000 45 -19.0703 2.00000 46 -19.0651 2.00000 47 -19.0532 2.00000 48 -19.0373 2.00000 49 -19.0301 2.00000 50 -19.0144 2.00000 51 -18.9961 2.00000 52 -18.9883 2.00000 53 -18.9752 2.00000 54 -18.9444 2.00000 55 -18.9311 2.00000 56 -18.9161 2.00000 57 -18.8991 2.00000 58 -18.8985 2.00000 59 -18.8589 2.00000 60 -18.8428 2.00000 61 -18.8067 2.00000 62 -18.7916 2.00000 63 -13.3918 2.00000 64 -13.3911 2.00000 65 -12.9786 2.00000 66 -12.9782 2.00000 67 -12.9540 2.00000 68 -12.9536 2.00000 69 -12.8299 2.00000 70 -12.8295 2.00000 71 -11.4671 2.00000 72 -11.4666 2.00000 73 -11.4403 2.00000 74 -11.4393 2.00000 75 -11.4094 2.00000 76 -11.4089 2.00000 77 -11.2167 2.00000 78 -11.2164 2.00000 79 -11.2086 2.00000 80 -11.2084 2.00000 81 -11.1920 2.00000 82 -11.1908 2.00000 83 -11.1842 2.00000 84 -11.1829 2.00000 85 -11.1512 2.00000 86 -11.1511 2.00000 87 -11.1211 2.00000 88 -11.1209 2.00000 89 -11.1100 2.00000 90 -11.1096 2.00000 91 -11.1035 2.00000 92 -11.1033 2.00000 93 -11.0895 2.00000 94 -11.0892 2.00000 95 -9.3739 2.00000 96 -9.2100 2.00000 97 -9.1627 2.00000 98 -9.1413 2.00000 99 -8.9840 2.00000 100 -8.9652 2.00000 101 -8.9489 2.00000 102 -8.8032 2.00000 103 -8.4114 2.00000 104 -8.4092 2.00000 105 -8.2532 2.00000 106 -8.2461 2.00000 107 -7.7839 2.00000 108 -7.7726 2.00000 109 -7.7428 2.00000 110 -7.7403 2.00000 111 -7.6423 2.00000 112 -7.6272 2.00000 113 -7.5852 2.00000 114 -7.5477 2.00000 115 -7.5413 2.00000 116 -7.4983 2.00000 117 -7.4886 2.00000 118 -7.4809 2.00000 119 -7.4363 2.00000 120 -7.4360 2.00000 121 -7.3763 2.00000 122 -7.3148 2.00000 123 -7.3074 2.00000 124 -7.1964 2.00000 125 -7.0462 2.00000 126 -6.9836 2.00000 127 -6.8615 2.00000 128 -6.8343 2.00000 129 -6.6986 2.00000 130 -6.6515 2.00000 131 -6.6367 2.00000 132 -6.6347 2.00000 133 -6.5147 2.00000 134 -6.5106 2.00000 135 -6.4867 2.00000 136 -6.4153 2.00000 137 -6.3509 2.00000 138 -6.3485 2.00000 139 -6.3421 2.00000 140 -6.2998 2.00000 141 -6.2414 2.00000 142 -6.1885 2.00000 143 -6.1773 2.00000 144 -6.1628 2.00000 145 -6.0049 2.00000 146 -5.9707 2.00000 147 -5.7959 2.00000 148 -5.7665 2.00000 149 -5.5932 2.00000 150 -5.5571 2.00000 151 -5.3960 2.00000 152 -5.3014 2.00000 153 -5.2797 2.00000 154 -5.2572 2.00000 155 -4.9319 2.00000 156 -4.9317 2.00000 157 -4.8038 2.00000 158 -4.7361 2.00000 159 -4.6875 2.00000 160 -4.5689 2.00000 161 -4.5242 2.00000 162 -4.4729 2.00000 163 -4.4341 2.00000 164 -4.2730 2.00000 165 -4.2429 2.00000 166 -4.2213 2.00000 167 -4.0917 2.00000 168 -4.0067 2.00000 169 -3.8898 2.00000 170 -3.8411 2.00000 171 -3.6548 2.00000 172 -3.6033 2.00000 173 -3.5974 2.00000 174 -3.5015 2.00000 175 -3.4927 2.00000 176 -3.4840 2.00000 177 -3.4320 2.00000 178 -3.4298 2.00000 179 -3.4181 2.00000 180 -3.3785 2.00000 181 -3.2352 2.00000 182 -3.2106 2.00000 183 -3.1917 2.00000 184 -3.1771 2.00000 185 -3.1582 2.00000 186 -3.1405 2.00000 187 -3.1349 2.00000 188 -3.1318 2.00000 189 -3.1057 2.00000 190 -3.0981 2.00000 191 -3.0947 2.00000 192 -3.0442 2.00000 193 -3.0402 2.00000 194 -2.9459 2.00000 195 -2.9076 2.00000 196 -2.9030 2.00000 197 -2.8699 2.00000 198 -2.8420 2.00000 199 -2.8071 2.00000 200 -2.7892 2.00000 201 -2.7175 2.00000 202 -2.7136 2.00000 203 -2.6912 2.00000 204 -2.6727 2.00000 205 -2.6218 2.00000 206 -2.6081 2.00000 207 -2.5731 2.00000 208 -2.5720 2.00000 209 -2.4377 2.00000 210 -2.4209 2.00000 211 -2.4153 2.00000 212 -2.3610 2.00000 213 -2.2968 2.00000 214 -2.2839 2.00000 215 -2.2706 2.00000 216 -2.2379 2.00000 217 -2.1926 2.00000 218 -2.1862 2.00000 219 -2.0924 2.00000 220 -2.0655 2.00000 221 -2.0065 2.00000 222 -1.9880 2.00000 223 -1.8836 2.00000 224 -1.8200 2.00000 225 -1.8126 2.00000 226 -1.8060 2.00000 227 -1.7836 2.00000 228 -1.7077 2.00000 229 -1.6689 2.00000 230 -1.6430 2.00000 231 -1.6171 2.00000 232 -1.5957 2.00000 233 -1.5941 2.00000 234 -1.5661 2.00000 235 -1.5553 2.00000 236 -1.5461 2.00000 237 -1.4922 2.00000 238 -1.4870 2.00000 239 -1.3423 2.00000 240 -1.3410 2.00000 241 -1.3300 2.00000 242 -1.3175 2.00000 243 -1.2200 2.00000 244 -1.2138 2.00000 245 -1.1849 2.00000 246 -1.1248 2.00000 247 -1.0868 2.00000 248 -1.0841 2.00000 249 -1.0667 2.00000 250 -1.0630 2.00000 251 -1.0483 2.00000 252 -1.0362 2.00000 253 -1.0072 2.00000 254 -0.9901 2.00000 255 -0.9503 2.00000 256 -0.9437 2.00000 257 -0.9414 2.00000 258 -0.9185 2.00000 259 -0.8985 2.00000 260 -0.8809 2.00000 261 -0.8666 2.00000 262 -0.8561 2.00000 263 -0.8381 2.00000 264 -0.8240 2.00000 265 -0.8115 2.00000 266 -0.8076 2.00000 267 -0.7956 2.00000 268 -0.7823 2.00000 269 -0.7553 2.00000 270 -0.7528 2.00000 271 -0.7370 2.00000 272 -0.7362 2.00000 273 -0.6925 2.00000 274 -0.6878 2.00000 275 -0.6275 2.00000 276 -0.5877 2.00000 277 -0.5718 2.00000 278 -0.5276 2.00000 279 -0.4961 2.00000 280 -0.4835 2.00000 281 5.2236 0.00000 282 5.3526 0.00000 283 5.6644 0.00000 284 5.7324 0.00000 285 6.3061 0.00000 286 6.3457 0.00000 287 6.4211 0.00000 288 6.5205 0.00000 289 6.7857 0.00000 290 6.8399 0.00000 291 6.9307 0.00000 292 7.1055 0.00000 293 7.1502 0.00000 294 7.2758 0.00000 295 7.3093 0.00000 296 7.3570 0.00000 297 7.3613 0.00000 298 7.4294 0.00000 299 7.4569 0.00000 300 7.5799 0.00000 301 7.5885 0.00000 302 7.6068 0.00000 303 7.6852 0.00000 304 7.7840 0.00000 305 7.7996 0.00000 306 7.8354 0.00000 307 7.8544 0.00000 308 7.9376 0.00000 309 7.9548 0.00000 310 7.9669 0.00000 311 8.0128 0.00000 312 8.0523 0.00000 313 8.0746 0.00000 314 8.1023 0.00000 315 8.1026 0.00000 316 8.1464 0.00000 317 8.1500 0.00000 318 8.1947 0.00000 319 8.2267 0.00000 320 8.2564 0.00000 321 8.2897 0.00000 322 8.3191 0.00000 323 8.3850 0.00000 324 8.4753 0.00000 325 8.4875 0.00000 326 8.4894 0.00000 327 8.5315 0.00000 328 8.5662 0.00000 329 8.6473 0.00000 330 8.6506 0.00000 331 8.6802 0.00000 332 8.7062 0.00000 333 8.7417 0.00000 334 8.8016 0.00000 335 8.8042 0.00000 336 8.8261 0.00000 337 8.8285 0.00000 338 8.8604 0.00000 339 8.8835 0.00000 340 8.9463 0.00000 341 9.0083 0.00000 342 9.0279 0.00000 343 9.0640 0.00000 344 9.0700 0.00000 345 9.0810 0.00000 346 9.1256 0.00000 347 9.1679 0.00000 348 9.1948 0.00000 349 9.2195 0.00000 350 9.2729 0.00000 351 9.2997 0.00000 352 9.3194 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9329 2.00000 2 -27.9329 2.00000 3 -27.6806 2.00000 4 -27.6806 2.00000 5 -27.6087 2.00000 6 -27.6086 2.00000 7 -27.6015 2.00000 8 -27.6014 2.00000 9 -23.3578 2.00000 10 -23.3508 2.00000 11 -23.2939 2.00000 12 -23.2865 2.00000 13 -23.1897 2.00000 14 -23.1800 2.00000 15 -23.1274 2.00000 16 -23.1240 2.00000 17 -20.6035 2.00000 18 -20.6026 2.00000 19 -20.3377 2.00000 20 -20.3318 2.00000 21 -19.8360 2.00000 22 -19.8241 2.00000 23 -19.7716 2.00000 24 -19.7447 2.00000 25 -19.7359 2.00000 26 -19.7135 2.00000 27 -19.7064 2.00000 28 -19.6761 2.00000 29 -19.6709 2.00000 30 -19.6486 2.00000 31 -19.6460 2.00000 32 -19.6354 2.00000 33 -19.5896 2.00000 34 -19.5882 2.00000 35 -19.4938 2.00000 36 -19.4116 2.00000 37 -19.3766 2.00000 38 -19.3109 2.00000 39 -19.1887 2.00000 40 -19.1630 2.00000 41 -19.1399 2.00000 42 -19.1133 2.00000 43 -19.0837 2.00000 44 -19.0743 2.00000 45 -19.0659 2.00000 46 -19.0645 2.00000 47 -19.0557 2.00000 48 -19.0434 2.00000 49 -19.0256 2.00000 50 -19.0107 2.00000 51 -19.0047 2.00000 52 -18.9848 2.00000 53 -18.9753 2.00000 54 -18.9435 2.00000 55 -18.9335 2.00000 56 -18.9166 2.00000 57 -18.9006 2.00000 58 -18.8957 2.00000 59 -18.8573 2.00000 60 -18.8440 2.00000 61 -18.8073 2.00000 62 -18.7912 2.00000 63 -13.3922 2.00000 64 -13.3908 2.00000 65 -12.9794 2.00000 66 -12.9775 2.00000 67 -12.9550 2.00000 68 -12.9524 2.00000 69 -12.8310 2.00000 70 -12.8283 2.00000 71 -11.4670 2.00000 72 -11.4668 2.00000 73 -11.4417 2.00000 74 -11.4378 2.00000 75 -11.4093 2.00000 76 -11.4091 2.00000 77 -11.2185 2.00000 78 -11.2118 2.00000 79 -11.2114 2.00000 80 -11.2066 2.00000 81 -11.1956 2.00000 82 -11.1894 2.00000 83 -11.1881 2.00000 84 -11.1783 2.00000 85 -11.1536 2.00000 86 -11.1504 2.00000 87 -11.1220 2.00000 88 -11.1191 2.00000 89 -11.1127 2.00000 90 -11.1076 2.00000 91 -11.1067 2.00000 92 -11.0993 2.00000 93 -11.0912 2.00000 94 -11.0880 2.00000 95 -9.3778 2.00000 96 -9.1996 2.00000 97 -9.1459 2.00000 98 -9.1301 2.00000 99 -9.0379 2.00000 100 -8.9779 2.00000 101 -8.9214 2.00000 102 -8.7969 2.00000 103 -8.4125 2.00000 104 -8.4105 2.00000 105 -8.2528 2.00000 106 -8.2449 2.00000 107 -7.7825 2.00000 108 -7.7520 2.00000 109 -7.7496 2.00000 110 -7.7327 2.00000 111 -7.6418 2.00000 112 -7.6390 2.00000 113 -7.5893 2.00000 114 -7.5679 2.00000 115 -7.5445 2.00000 116 -7.5005 2.00000 117 -7.4994 2.00000 118 -7.4482 2.00000 119 -7.4399 2.00000 120 -7.4110 2.00000 121 -7.4012 2.00000 122 -7.3441 2.00000 123 -7.2999 2.00000 124 -7.1990 2.00000 125 -7.0272 2.00000 126 -6.9711 2.00000 127 -6.8314 2.00000 128 -6.8069 2.00000 129 -6.7347 2.00000 130 -6.7326 2.00000 131 -6.6392 2.00000 132 -6.5690 2.00000 133 -6.5552 2.00000 134 -6.5162 2.00000 135 -6.4741 2.00000 136 -6.4102 2.00000 137 -6.3539 2.00000 138 -6.3347 2.00000 139 -6.3302 2.00000 140 -6.2965 2.00000 141 -6.2308 2.00000 142 -6.2266 2.00000 143 -6.1629 2.00000 144 -6.1569 2.00000 145 -6.0257 2.00000 146 -5.9457 2.00000 147 -5.7874 2.00000 148 -5.7812 2.00000 149 -5.5911 2.00000 150 -5.5420 2.00000 151 -5.3962 2.00000 152 -5.3188 2.00000 153 -5.3001 2.00000 154 -5.2293 2.00000 155 -4.9567 2.00000 156 -4.9136 2.00000 157 -4.7889 2.00000 158 -4.7592 2.00000 159 -4.6900 2.00000 160 -4.5363 2.00000 161 -4.5204 2.00000 162 -4.4802 2.00000 163 -4.4488 2.00000 164 -4.2791 2.00000 165 -4.2751 2.00000 166 -4.1994 2.00000 167 -4.1074 2.00000 168 -3.9964 2.00000 169 -3.8802 2.00000 170 -3.8312 2.00000 171 -3.6632 2.00000 172 -3.6606 2.00000 173 -3.5340 2.00000 174 -3.4963 2.00000 175 -3.4941 2.00000 176 -3.4838 2.00000 177 -3.4477 2.00000 178 -3.4344 2.00000 179 -3.4211 2.00000 180 -3.3863 2.00000 181 -3.2060 2.00000 182 -3.1917 2.00000 183 -3.1908 2.00000 184 -3.1906 2.00000 185 -3.1624 2.00000 186 -3.1403 2.00000 187 -3.1232 2.00000 188 -3.0987 2.00000 189 -3.0947 2.00000 190 -3.0857 2.00000 191 -3.0769 2.00000 192 -3.0432 2.00000 193 -3.0424 2.00000 194 -3.0062 2.00000 195 -2.9667 2.00000 196 -2.9019 2.00000 197 -2.8674 2.00000 198 -2.8256 2.00000 199 -2.7903 2.00000 200 -2.7885 2.00000 201 -2.7031 2.00000 202 -2.6994 2.00000 203 -2.6839 2.00000 204 -2.6601 2.00000 205 -2.6595 2.00000 206 -2.5833 2.00000 207 -2.5714 2.00000 208 -2.5573 2.00000 209 -2.4745 2.00000 210 -2.4380 2.00000 211 -2.4222 2.00000 212 -2.3711 2.00000 213 -2.3074 2.00000 214 -2.2724 2.00000 215 -2.2517 2.00000 216 -2.2317 2.00000 217 -2.1952 2.00000 218 -2.1821 2.00000 219 -2.1003 2.00000 220 -2.0620 2.00000 221 -2.0153 2.00000 222 -1.9899 2.00000 223 -1.8798 2.00000 224 -1.8285 2.00000 225 -1.8197 2.00000 226 -1.8084 2.00000 227 -1.7826 2.00000 228 -1.6983 2.00000 229 -1.6694 2.00000 230 -1.6481 2.00000 231 -1.6066 2.00000 232 -1.6033 2.00000 233 -1.5780 2.00000 234 -1.5588 2.00000 235 -1.5552 2.00000 236 -1.5528 2.00000 237 -1.5069 2.00000 238 -1.4701 2.00000 239 -1.3596 2.00000 240 -1.3375 2.00000 241 -1.3374 2.00000 242 -1.3160 2.00000 243 -1.2517 2.00000 244 -1.2337 2.00000 245 -1.1555 2.00000 246 -1.1232 2.00000 247 -1.0847 2.00000 248 -1.0773 2.00000 249 -1.0683 2.00000 250 -1.0407 2.00000 251 -1.0353 2.00000 252 -1.0338 2.00000 253 -1.0081 2.00000 254 -0.9818 2.00000 255 -0.9587 2.00000 256 -0.9482 2.00000 257 -0.9259 2.00000 258 -0.9147 2.00000 259 -0.9049 2.00000 260 -0.8851 2.00000 261 -0.8750 2.00000 262 -0.8462 2.00000 263 -0.8413 2.00000 264 -0.8306 2.00000 265 -0.8089 2.00000 266 -0.8042 2.00000 267 -0.8000 2.00000 268 -0.7977 2.00000 269 -0.7645 2.00000 270 -0.7440 2.00000 271 -0.7398 2.00000 272 -0.7215 2.00000 273 -0.6996 2.00000 274 -0.6763 2.00000 275 -0.6438 2.00000 276 -0.6033 2.00000 277 -0.5654 2.00000 278 -0.5313 2.00000 279 -0.4837 2.00000 280 -0.4808 2.00000 281 5.3037 0.00000 282 5.3914 0.00000 283 5.7475 0.00000 284 5.8555 0.00000 285 5.8799 0.00000 286 6.1329 0.00000 287 6.4775 0.00000 288 6.6064 0.00000 289 6.6557 0.00000 290 6.8446 0.00000 291 7.0863 0.00000 292 7.1352 0.00000 293 7.2031 0.00000 294 7.2717 0.00000 295 7.3072 0.00000 296 7.3101 0.00000 297 7.4316 0.00000 298 7.4571 0.00000 299 7.5040 0.00000 300 7.5296 0.00000 301 7.6510 0.00000 302 7.7139 0.00000 303 7.7559 0.00000 304 7.7643 0.00000 305 7.7780 0.00000 306 7.8820 0.00000 307 7.8895 0.00000 308 7.9150 0.00000 309 7.9406 0.00000 310 7.9777 0.00000 311 8.0072 0.00000 312 8.0564 0.00000 313 8.0795 0.00000 314 8.0847 0.00000 315 8.1096 0.00000 316 8.1700 0.00000 317 8.1743 0.00000 318 8.1769 0.00000 319 8.2363 0.00000 320 8.2427 0.00000 321 8.2450 0.00000 322 8.3036 0.00000 323 8.3174 0.00000 324 8.3364 0.00000 325 8.4288 0.00000 326 8.5531 0.00000 327 8.5616 0.00000 328 8.6115 0.00000 329 8.6275 0.00000 330 8.6522 0.00000 331 8.7009 0.00000 332 8.7192 0.00000 333 8.7414 0.00000 334 8.7545 0.00000 335 8.7746 0.00000 336 8.7908 0.00000 337 8.8148 0.00000 338 8.8331 0.00000 339 8.8424 0.00000 340 9.0153 0.00000 341 9.0157 0.00000 342 9.0186 0.00000 343 9.0524 0.00000 344 9.0804 0.00000 345 9.1446 0.00000 346 9.1754 0.00000 347 9.2035 0.00000 348 9.2040 0.00000 349 9.2194 0.00000 350 9.2317 0.00000 351 9.3263 0.00000 352 9.3368 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.728 0.165 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.165 -2.170 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.711 -0.000 -0.000 -16.466 -0.000 -0.000 -0.000 -0.001 -0.000 -16.714 0.002 -0.000 -16.469 0.002 -0.002 -0.003 -0.000 0.002 -16.713 -0.000 0.002 -16.467 0.000 0.000 -16.466 -0.000 -0.000 -16.217 -0.000 -0.000 -0.000 -0.001 -0.000 -16.469 0.002 -0.000 -16.220 0.002 -0.002 -0.003 -0.000 0.002 -16.467 -0.000 0.002 -16.218 -0.000 -0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.002 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.000 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.008 -0.050 0.000 0.009 0.051 0.000 0.000 0.001 -0.001 0.000 -0.006 0.230 0.000 0.054 0.092 0.000 -0.048 -0.063 0.000 0.000 0.001 0.001 0.000 0.000 0.000 3.394 0.000 0.000 -1.370 0.000 0.000 0.047 0.009 -0.000 0.000 0.000 -0.008 0.054 0.000 3.325 0.070 0.000 -1.332 -0.050 0.000 0.000 0.029 -0.012 -0.012 -0.050 0.092 0.000 0.070 3.368 0.000 -0.050 -1.356 0.000 0.000 -0.034 -0.021 0.009 0.000 0.000 -1.370 0.000 0.000 1.358 0.000 0.000 -0.036 -0.009 0.000 0.000 0.000 0.009 -0.048 0.000 -1.332 -0.050 0.000 1.349 0.030 0.000 0.000 -0.024 0.015 0.011 0.051 -0.063 0.000 -0.050 -1.356 0.000 0.030 1.355 0.000 0.000 0.027 0.018 -0.004 0.000 0.000 0.047 0.000 0.000 -0.036 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 -0.000 0.029 -0.034 0.000 -0.024 0.027 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.012 -0.021 0.000 0.015 0.018 0.000 0.000 0.002 0.004 -0.000 0.000 0.000 0.000 -0.012 0.009 0.000 0.011 -0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2974566 Edisp (eV): -12.31058 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1152.30836 1152.30836 1152.30836 Ewald -5187.27980 -7848.92533 -7973.40637 0.00000 -0.00000 316.94564 Hartree 5814.84486 4064.66643 4161.13989 -0.00000 -0.00000 264.26121 E(xc) -2508.25626 -2513.82172 -2513.91651 0.00015 0.00001 0.60857 Local -8831.69537 -4643.52064 -4613.86035 0.00174 0.00003 -589.83424 n-local -687.66325 -693.93556 -698.50144 -0.01271 -0.00064 -0.46897 augment 153.09358 166.63344 165.46522 -0.00048 -0.00008 1.31517 Kinetic 10109.15652 10327.68465 10336.35484 0.06065 0.00558 6.37537 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.94506 -13.08322 -14.03641 -0.00000 0.00000 0.14417 ------------------------------------------------------------------------------------- Total 1.56358 -1.99359 1.54725 0.00000 0.00000 -0.65308 in kB 1.67176 -2.13153 1.65430 0.00000 0.00000 -0.69827 external pressure = 0.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1498.50 direct lattice vectors reciprocal lattice vectors 19.405884011 0.000000000 0.011118575 0.051528267 -0.060603304 0.004355864 9.702942005 8.250375311 0.005559287 0.000000000 0.121206607 0.000000000 -0.791146684 0.000000000 9.358974539 -0.000061216 0.000000000 0.106844138 length of vectors 19.405887196 12.736396949 9.392354204 0.079667410 0.121206607 0.106844156 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.145E+03 0.569E-05 0.528E+02 0.144E+03 0.649E-11 -.531E+02 0.123E+01 -.136E-19 0.252E+00 0.767E-02 -.539E-06 -.431E-03 0.145E+03 -.569E-05 -.528E+02 -.144E+03 -.502E-11 0.531E+02 -.123E+01 0.136E-19 -.252E+00 -.767E-02 0.539E-06 0.431E-03 -.143E+03 -.602E-05 0.659E+02 0.142E+03 0.107E-10 -.659E+02 0.106E+01 0.106E-21 -.196E-01 -.365E-03 0.373E-06 -.791E-02 0.143E+03 0.602E-05 -.659E+02 -.142E+03 0.619E-11 0.659E+02 -.106E+01 -.106E-21 0.196E-01 0.365E-03 -.373E-06 0.791E-02 -.335E+02 -.800E+02 -.654E+02 0.329E+02 0.793E+02 0.658E+02 0.547E+00 0.632E+00 -.243E+00 0.133E-02 0.319E-03 -.977E-03 0.335E+02 -.800E+02 0.654E+02 -.329E+02 0.793E+02 -.658E+02 -.547E+00 0.632E+00 0.243E+00 -.133E-02 0.319E-03 0.977E-03 0.335E+02 0.800E+02 0.654E+02 -.329E+02 -.793E+02 -.658E+02 -.547E+00 -.632E+00 0.243E+00 -.133E-02 -.319E-03 0.977E-03 -.335E+02 0.800E+02 -.654E+02 0.329E+02 -.793E+02 0.658E+02 0.547E+00 -.632E+00 -.243E+00 0.133E-02 -.319E-03 -.977E-03 -.748E-13 -.138E-13 -.294E-11 0.425E-12 -.443E-13 -.261E-12 -.931E-24 0.000E+00 0.000E+00 -.919E-12 -.469E-12 -.466E-12 0.900E-14 0.999E-13 0.271E-13 0.101E-11 0.311E-12 0.266E-13 -.129E-25 0.000E+00 -.517E-25 0.144E-12 0.602E-12 0.106E-11 -.483E-13 -.116E-13 -.110E-13 -.256E-12 0.407E-13 -.471E-13 0.243E-23 0.000E+00 0.165E-23 -.248E-12 -.614E-12 0.644E-12 -.706E-12 -.290E-12 0.214E-11 -.439E-13 0.555E-13 0.561E-12 -.238E-23 0.000E+00 0.000E+00 -.646E-13 0.859E-12 0.253E-12 0.150E+01 0.234E+01 -.344E+00 -.167E+01 -.202E+01 0.148E+00 0.193E+00 -.238E+00 0.199E+00 -.922E-04 0.963E-05 0.794E-03 -.150E+01 0.234E+01 0.344E+00 0.167E+01 -.202E+01 -.148E+00 -.193E+00 -.238E+00 -.199E+00 0.924E-04 0.960E-05 -.794E-03 -.150E+01 -.234E+01 0.344E+00 0.167E+01 0.202E+01 -.148E+00 -.193E+00 0.238E+00 -.199E+00 0.922E-04 -.963E-05 -.794E-03 0.150E+01 -.234E+01 -.344E+00 -.167E+01 0.202E+01 0.148E+00 0.193E+00 0.238E+00 0.199E+00 -.924E-04 -.960E-05 0.794E-03 -.497E+02 0.147E+01 -.244E+01 0.487E+02 -.296E+01 0.193E+01 0.105E+01 0.147E+01 0.583E+00 0.254E-02 -.120E-03 -.741E-03 0.497E+02 0.147E+01 0.244E+01 -.487E+02 -.296E+01 -.193E+01 -.105E+01 0.147E+01 -.583E+00 -.254E-02 -.120E-03 0.741E-03 0.497E+02 -.147E+01 0.244E+01 -.487E+02 0.296E+01 -.193E+01 -.105E+01 -.147E+01 -.583E+00 -.254E-02 0.120E-03 0.741E-03 -.497E+02 -.147E+01 -.244E+01 0.487E+02 0.296E+01 0.193E+01 0.105E+01 -.147E+01 0.583E+00 0.254E-02 0.120E-03 -.741E-03 0.527E+02 0.280E+01 0.363E+01 -.551E+02 -.179E+01 -.273E+01 0.229E+01 -.992E+00 -.829E+00 -.251E-02 -.234E-02 0.777E-04 -.527E+02 0.280E+01 -.363E+01 0.551E+02 -.179E+01 0.273E+01 -.229E+01 -.992E+00 0.829E+00 0.251E-02 -.234E-02 -.776E-04 -.527E+02 -.280E+01 -.363E+01 0.551E+02 0.179E+01 0.273E+01 -.229E+01 0.992E+00 0.829E+00 0.251E-02 0.234E-02 -.777E-04 0.527E+02 -.280E+01 0.363E+01 -.551E+02 0.179E+01 -.273E+01 0.229E+01 0.992E+00 -.829E+00 -.251E-02 0.234E-02 0.776E-04 0.446E+01 -.237E-05 -.544E+02 -.473E+01 0.629E-12 0.546E+02 0.290E+00 0.271E-19 -.279E+00 -.364E-02 0.309E-06 0.222E-02 -.446E+01 0.237E-05 0.544E+02 0.473E+01 0.269E-11 -.546E+02 -.290E+00 -.271E-19 0.279E+00 0.364E-02 -.309E-06 -.222E-02 0.288E+01 0.106E-06 0.719E+02 -.301E+01 -.163E-10 -.725E+02 0.171E+00 -.542E-19 0.573E+00 0.180E-02 0.332E-06 -.281E-02 -.288E+01 -.106E-06 -.719E+02 0.301E+01 0.170E-10 0.725E+02 -.171E+00 0.542E-19 -.573E+00 -.180E-02 -.332E-06 0.281E-02 0.124E+02 -.744E+02 0.338E+02 -.125E+02 0.746E+02 -.342E+02 0.162E+00 -.204E+00 0.403E+00 0.150E-02 -.144E-03 0.542E-02 -.124E+02 -.744E+02 -.338E+02 0.125E+02 0.746E+02 0.342E+02 -.162E+00 -.204E+00 -.403E+00 -.150E-02 -.144E-03 -.542E-02 -.124E+02 0.744E+02 -.338E+02 0.125E+02 -.746E+02 0.342E+02 -.162E+00 0.204E+00 -.403E+00 -.150E-02 0.144E-03 -.542E-02 0.124E+02 0.744E+02 0.338E+02 -.125E+02 -.746E+02 -.342E+02 0.162E+00 0.204E+00 0.403E+00 0.150E-02 0.144E-03 0.542E-02 0.177E+02 -.194E+03 0.115E+03 -.284E+02 0.228E+03 -.137E+03 0.107E+02 -.342E+02 0.217E+02 0.292E-02 -.409E-02 -.647E-03 -.177E+02 -.194E+03 -.115E+03 0.284E+02 0.228E+03 0.137E+03 -.107E+02 -.342E+02 -.217E+02 -.292E-02 -.409E-02 0.647E-03 -.177E+02 0.194E+03 -.115E+03 0.284E+02 -.228E+03 0.137E+03 -.107E+02 0.342E+02 -.217E+02 -.292E-02 0.409E-02 0.647E-03 0.177E+02 0.194E+03 0.115E+03 -.284E+02 -.228E+03 -.137E+03 0.107E+02 0.342E+02 0.217E+02 0.292E-02 0.409E-02 -.647E-03 0.122E+02 0.202E+03 0.119E+03 -.214E+02 -.236E+03 -.144E+03 0.923E+01 0.346E+02 0.248E+02 0.162E-02 0.193E-02 0.467E-02 -.122E+02 0.202E+03 -.119E+03 0.214E+02 -.236E+03 0.144E+03 -.923E+01 0.346E+02 -.248E+02 -.162E-02 0.193E-02 -.467E-02 -.122E+02 -.202E+03 -.119E+03 0.214E+02 0.236E+03 0.144E+03 -.923E+01 -.346E+02 -.248E+02 -.162E-02 -.193E-02 -.467E-02 0.122E+02 -.202E+03 0.119E+03 -.214E+02 0.236E+03 -.144E+03 0.923E+01 -.346E+02 0.248E+02 0.162E-02 -.193E-02 0.467E-02 0.299E+02 0.267E+02 -.220E+03 -.425E+02 -.303E+02 0.259E+03 0.127E+02 0.360E+01 -.395E+02 -.161E-02 0.114E-02 -.393E-02 -.299E+02 0.267E+02 0.220E+03 0.425E+02 -.303E+02 -.259E+03 -.127E+02 0.360E+01 0.395E+02 0.161E-02 0.115E-02 0.393E-02 -.299E+02 -.267E+02 0.220E+03 0.425E+02 0.303E+02 -.259E+03 -.127E+02 -.360E+01 0.395E+02 0.161E-02 -.114E-02 0.393E-02 0.299E+02 -.267E+02 -.220E+03 -.425E+02 0.303E+02 0.259E+03 0.127E+02 -.360E+01 -.395E+02 -.161E-02 -.115E-02 -.393E-02 -.903E+01 -.203E+03 0.893E+02 0.155E+01 0.239E+03 -.105E+03 0.750E+01 -.359E+02 0.162E+02 0.209E-02 -.406E-02 0.114E-04 0.903E+01 -.203E+03 -.893E+02 -.155E+01 0.239E+03 0.105E+03 -.750E+01 -.359E+02 -.162E+02 -.209E-02 -.406E-02 -.114E-04 0.903E+01 0.203E+03 -.893E+02 -.155E+01 -.239E+03 0.105E+03 -.750E+01 0.359E+02 -.162E+02 -.209E-02 0.406E-02 -.114E-04 -.903E+01 0.203E+03 0.893E+02 0.155E+01 -.239E+03 -.105E+03 0.750E+01 0.359E+02 0.162E+02 0.209E-02 0.406E-02 0.114E-04 0.103E+02 0.198E+03 0.100E+03 -.197E+02 -.232E+03 -.117E+03 0.939E+01 0.339E+02 0.166E+02 0.375E-02 0.793E-02 0.157E-02 -.103E+02 0.198E+03 -.100E+03 0.197E+02 -.232E+03 0.117E+03 -.939E+01 0.339E+02 -.166E+02 -.375E-02 0.793E-02 -.157E-02 -.103E+02 -.198E+03 -.100E+03 0.197E+02 0.232E+03 0.117E+03 -.939E+01 -.339E+02 -.166E+02 -.375E-02 -.793E-02 -.157E-02 0.103E+02 -.198E+03 0.100E+03 -.197E+02 0.232E+03 -.117E+03 0.939E+01 -.339E+02 0.166E+02 0.375E-02 -.793E-02 0.157E-02 0.223E+02 -.213E+02 -.209E+03 -.345E+02 0.254E+02 0.246E+03 0.121E+02 -.402E+01 -.372E+02 0.271E-02 -.252E-02 -.129E-02 -.223E+02 -.213E+02 0.209E+03 0.345E+02 0.254E+02 -.246E+03 -.121E+02 -.402E+01 0.372E+02 -.271E-02 -.252E-02 0.129E-02 -.223E+02 0.213E+02 0.209E+03 0.345E+02 -.254E+02 -.246E+03 -.121E+02 0.402E+01 0.372E+02 -.271E-02 0.252E-02 0.129E-02 0.223E+02 0.213E+02 -.209E+03 -.345E+02 -.254E+02 0.246E+03 0.121E+02 0.402E+01 -.372E+02 0.271E-02 0.252E-02 -.129E-02 -.244E+03 -.437E+02 -.116E+02 0.284E+03 0.497E+02 0.156E+02 -.403E+02 -.605E+01 -.401E+01 0.182E-02 0.585E-03 -.267E-02 0.244E+03 -.437E+02 0.116E+02 -.284E+03 0.497E+02 -.156E+02 0.403E+02 -.605E+01 0.401E+01 -.182E-02 0.585E-03 0.267E-02 0.244E+03 0.437E+02 0.116E+02 -.284E+03 -.497E+02 -.156E+02 0.403E+02 0.605E+01 0.401E+01 -.182E-02 -.585E-03 0.267E-02 -.244E+03 0.437E+02 -.116E+02 0.284E+03 -.497E+02 0.156E+02 -.403E+02 0.605E+01 -.401E+01 0.182E-02 -.585E-03 -.267E-02 -.275E+03 0.175E+02 0.499E+01 0.322E+03 -.186E+02 -.422E+01 -.469E+02 0.113E+01 -.790E+00 -.363E-02 -.197E-02 -.122E-02 0.275E+03 0.175E+02 -.499E+01 -.322E+03 -.186E+02 0.422E+01 0.469E+02 0.113E+01 0.790E+00 0.363E-02 -.197E-02 0.122E-02 0.275E+03 -.175E+02 -.499E+01 -.322E+03 0.186E+02 0.422E+01 0.469E+02 -.113E+01 0.790E+00 0.363E-02 0.197E-02 0.122E-02 -.275E+03 -.175E+02 0.499E+01 0.322E+03 0.186E+02 -.422E+01 -.469E+02 -.113E+01 -.790E+00 -.363E-02 0.197E-02 -.122E-02 -.629E+01 0.329E-05 -.987E+02 -.971E+01 -.617E-11 0.649E+02 0.161E+02 0.000E+00 0.338E+02 0.327E-02 0.166E-06 0.743E-02 0.629E+01 -.329E-05 0.987E+02 0.971E+01 0.761E-11 -.649E+02 -.161E+02 0.000E+00 -.338E+02 -.327E-02 -.166E-06 -.743E-02 0.839E+01 -.758E-05 -.942E+02 -.110E+02 0.548E-11 0.601E+02 0.272E+01 -.271E-19 0.343E+02 0.371E-03 0.170E-06 -.532E-03 -.839E+01 0.758E-05 0.942E+02 0.110E+02 -.562E-11 -.601E+02 -.272E+01 0.271E-19 -.343E+02 -.371E-03 -.170E-06 0.532E-03 0.308E+02 0.525E+02 -.194E+01 -.363E+02 -.181E+02 -.539E+01 0.538E+01 -.344E+02 0.730E+01 0.244E-03 -.106E-02 -.266E-05 -.308E+02 0.525E+02 0.194E+01 0.363E+02 -.181E+02 0.539E+01 -.538E+01 -.344E+02 -.730E+01 -.243E-03 -.106E-02 0.267E-05 -.308E+02 -.525E+02 0.194E+01 0.363E+02 0.181E+02 0.539E+01 -.538E+01 0.344E+02 -.730E+01 -.244E-03 0.106E-02 0.266E-05 0.308E+02 -.525E+02 -.194E+01 -.363E+02 0.181E+02 -.539E+01 0.538E+01 0.344E+02 0.730E+01 0.243E-03 0.106E-02 -.267E-05 -.349E+01 -.847E+02 0.138E+03 -.192E+02 0.665E+02 -.167E+03 0.226E+02 0.180E+02 0.288E+02 -.107E-02 0.401E-02 0.978E-02 0.349E+01 -.847E+02 -.138E+03 0.192E+02 0.665E+02 0.167E+03 -.226E+02 0.180E+02 -.288E+02 0.107E-02 0.401E-02 -.978E-02 0.349E+01 0.847E+02 -.138E+03 0.192E+02 -.665E+02 0.167E+03 -.226E+02 -.180E+02 -.288E+02 0.107E-02 -.401E-02 -.978E-02 -.349E+01 0.847E+02 0.138E+03 -.192E+02 -.665E+02 -.167E+03 0.226E+02 -.180E+02 0.288E+02 -.107E-02 -.401E-02 0.978E-02 -.259E+02 0.627E+02 0.130E+03 0.142E+02 -.327E+02 -.154E+03 0.117E+02 -.300E+02 0.238E+02 -.217E-02 -.488E-02 0.322E-02 0.259E+02 0.627E+02 -.130E+03 -.142E+02 -.327E+02 0.154E+03 -.117E+02 -.300E+02 -.238E+02 0.217E-02 -.488E-02 -.322E-02 0.259E+02 -.627E+02 -.130E+03 -.142E+02 0.327E+02 0.154E+03 -.117E+02 0.300E+02 -.238E+02 0.217E-02 0.488E-02 -.322E-02 -.259E+02 -.627E+02 0.130E+03 0.142E+02 0.327E+02 -.154E+03 0.117E+02 0.300E+02 0.238E+02 -.217E-02 0.488E-02 0.322E-02 -.194E+02 0.348E+02 -.364E+02 0.388E+02 -.120E+02 0.501E+02 -.193E+02 -.228E+02 -.137E+02 0.140E-02 -.528E-03 0.301E-02 0.194E+02 0.348E+02 0.364E+02 -.388E+02 -.120E+02 -.501E+02 0.193E+02 -.228E+02 0.137E+02 -.140E-02 -.528E-03 -.301E-02 0.194E+02 -.348E+02 0.364E+02 -.388E+02 0.120E+02 -.501E+02 0.193E+02 0.228E+02 0.137E+02 -.140E-02 0.528E-03 -.301E-02 -.194E+02 -.348E+02 -.364E+02 0.388E+02 0.120E+02 0.501E+02 -.193E+02 0.228E+02 -.137E+02 0.140E-02 0.528E-03 0.301E-02 0.190E+02 -.608E-05 -.516E+02 -.483E+02 0.717E-11 0.311E+02 0.292E+02 0.000E+00 0.204E+02 0.355E-02 -.230E-06 -.387E-03 -.190E+02 0.608E-05 0.516E+02 0.483E+02 -.534E-11 -.311E+02 -.292E+02 0.000E+00 -.204E+02 -.355E-02 0.230E-06 0.387E-03 -.735E+02 0.330E-05 -.309E+02 0.812E+02 -.134E-11 0.319E+02 -.767E+01 0.847E-21 -.932E+00 0.813E-04 0.295E-07 0.721E-03 0.735E+02 -.330E-05 0.309E+02 -.812E+02 0.171E-11 -.319E+02 0.767E+01 -.847E-21 0.932E+00 -.813E-04 -.295E-07 -.721E-03 0.268E+02 -.173E-06 -.917E+02 -.301E+02 -.116E-11 0.993E+02 0.339E+01 0.000E+00 -.760E+01 0.543E-04 0.269E-07 0.138E-03 -.268E+02 0.173E-06 0.917E+02 0.301E+02 0.130E-11 -.993E+02 -.339E+01 0.000E+00 0.760E+01 -.543E-04 -.269E-07 -.138E-03 -.494E+02 -.495E-05 -.389E+02 0.557E+02 0.119E-11 0.415E+02 -.632E+01 0.000E+00 -.263E+01 -.299E-03 0.318E-07 -.208E-03 0.494E+02 0.495E-05 0.389E+02 -.557E+02 -.116E-11 -.415E+02 0.632E+01 0.000E+00 0.263E+01 0.299E-03 -.318E-07 0.208E-03 0.538E+02 -.293E-05 -.838E+02 -.590E+02 0.385E-12 0.902E+02 0.533E+01 -.212E-21 -.640E+01 -.346E-03 0.286E-07 -.108E-03 -.538E+02 0.293E-05 0.838E+02 0.590E+02 -.392E-12 -.902E+02 -.533E+01 0.212E-21 0.640E+01 0.346E-03 -.286E-07 0.108E-03 -.388E+02 0.299E+02 -.454E+02 0.436E+02 -.322E+02 0.503E+02 -.479E+01 0.223E+01 -.482E+01 -.370E-03 -.271E-03 -.560E-03 0.388E+02 0.299E+02 0.454E+02 -.436E+02 -.322E+02 -.503E+02 0.479E+01 0.223E+01 0.482E+01 0.370E-03 -.271E-03 0.560E-03 0.388E+02 -.299E+02 0.454E+02 -.436E+02 0.322E+02 -.503E+02 0.479E+01 -.223E+01 0.482E+01 0.370E-03 0.271E-03 0.560E-03 -.388E+02 -.299E+02 -.454E+02 0.436E+02 0.322E+02 0.503E+02 -.479E+01 -.223E+01 -.482E+01 -.370E-03 0.271E-03 -.560E-03 0.431E+02 0.676E+02 0.221E+02 -.475E+02 -.739E+02 -.243E+02 0.439E+01 0.623E+01 0.219E+01 0.328E-03 -.145E-03 0.312E-04 -.431E+02 0.676E+02 -.221E+02 0.475E+02 -.739E+02 0.243E+02 -.439E+01 0.623E+01 -.219E+01 -.328E-03 -.145E-03 -.313E-04 -.431E+02 -.676E+02 -.221E+02 0.475E+02 0.739E+02 0.243E+02 -.439E+01 -.623E+01 -.219E+01 -.328E-03 0.145E-03 -.312E-04 0.431E+02 -.676E+02 0.221E+02 -.475E+02 0.739E+02 -.243E+02 0.439E+01 -.623E+01 0.219E+01 0.328E-03 0.145E-03 0.313E-04 -.713E+02 -.236E+02 0.212E+02 0.789E+02 0.244E+02 -.221E+02 -.757E+01 -.685E+00 0.819E+00 0.800E-03 0.659E-03 0.612E-03 0.713E+02 -.236E+02 -.212E+02 -.789E+02 0.244E+02 0.221E+02 0.757E+01 -.685E+00 -.819E+00 -.799E-03 0.659E-03 -.612E-03 0.713E+02 0.236E+02 -.212E+02 -.789E+02 -.244E+02 0.221E+02 0.757E+01 0.685E+00 -.819E+00 -.800E-03 -.659E-03 -.612E-03 -.713E+02 0.236E+02 0.212E+02 0.789E+02 -.244E+02 -.221E+02 -.757E+01 0.685E+00 0.819E+00 0.799E-03 -.659E-03 0.612E-03 0.133E+02 -.495E+02 -.254E+02 -.158E+02 0.543E+02 0.315E+02 0.251E+01 -.484E+01 -.606E+01 0.238E-03 -.125E-03 0.385E-03 -.133E+02 -.495E+02 0.254E+02 0.158E+02 0.543E+02 -.315E+02 -.251E+01 -.484E+01 0.606E+01 -.238E-03 -.125E-03 -.385E-03 -.133E+02 0.495E+02 0.254E+02 0.158E+02 -.543E+02 -.315E+02 -.251E+01 0.484E+01 0.606E+01 -.238E-03 0.125E-03 -.385E-03 0.133E+02 0.495E+02 -.254E+02 -.158E+02 -.543E+02 0.315E+02 0.251E+01 0.484E+01 -.606E+01 0.238E-03 0.125E-03 0.385E-03 -.694E+02 0.451E+02 0.234E+02 0.764E+02 -.490E+02 -.244E+02 -.705E+01 0.385E+01 0.927E+00 0.979E-03 -.795E-03 -.191E-03 0.694E+02 0.451E+02 -.234E+02 -.764E+02 -.490E+02 0.244E+02 0.705E+01 0.385E+01 -.927E+00 -.979E-03 -.796E-03 0.191E-03 0.694E+02 -.451E+02 -.234E+02 -.764E+02 0.490E+02 0.244E+02 0.705E+01 -.385E+01 -.927E+00 -.979E-03 0.795E-03 0.191E-03 -.694E+02 -.451E+02 0.234E+02 0.764E+02 0.490E+02 -.244E+02 -.705E+01 -.385E+01 0.927E+00 0.979E-03 0.796E-03 -.191E-03 0.332E+02 0.465E+02 -.183E+02 -.378E+02 -.510E+02 0.235E+02 0.463E+01 0.437E+01 -.509E+01 0.397E-04 -.103E-03 -.377E-03 -.332E+02 0.465E+02 0.183E+02 0.378E+02 -.510E+02 -.235E+02 -.463E+01 0.437E+01 0.509E+01 -.395E-04 -.103E-03 0.377E-03 -.332E+02 -.465E+02 0.183E+02 0.378E+02 0.510E+02 -.235E+02 -.463E+01 -.437E+01 0.509E+01 -.397E-04 0.103E-03 0.377E-03 0.332E+02 -.465E+02 -.183E+02 -.378E+02 0.510E+02 0.235E+02 0.463E+01 -.437E+01 -.509E+01 0.395E-04 0.103E-03 -.377E-03 -.596E+01 0.820E+02 -.263E+01 0.695E+01 -.898E+02 0.196E+01 -.102E+01 0.778E+01 0.659E+00 0.548E-04 -.124E-03 0.558E-03 0.595E+01 0.820E+02 0.263E+01 -.695E+01 -.898E+02 -.196E+01 0.102E+01 0.778E+01 -.659E+00 -.549E-04 -.124E-03 -.558E-03 0.596E+01 -.820E+02 0.263E+01 -.695E+01 0.898E+02 -.196E+01 0.102E+01 -.778E+01 -.659E+00 -.548E-04 0.124E-03 -.558E-03 -.595E+01 -.820E+02 -.263E+01 0.695E+01 0.898E+02 0.196E+01 -.102E+01 -.778E+01 0.659E+00 0.549E-04 0.124E-03 0.558E-03 0.425E+02 -.105E+02 0.188E+02 -.491E+02 0.121E+02 -.226E+02 0.657E+01 -.168E+01 0.382E+01 0.267E-03 -.108E-03 0.523E-03 -.425E+02 -.105E+02 -.188E+02 0.491E+02 0.121E+02 0.226E+02 -.657E+01 -.168E+01 -.382E+01 -.267E-03 -.108E-03 -.523E-03 -.425E+02 0.105E+02 -.188E+02 0.491E+02 -.121E+02 0.226E+02 -.657E+01 0.168E+01 -.382E+01 -.267E-03 0.108E-03 -.523E-03 0.425E+02 0.105E+02 0.188E+02 -.491E+02 -.121E+02 -.226E+02 0.657E+01 0.168E+01 0.382E+01 0.267E-03 0.108E-03 0.523E-03 -.598E+02 -.336E-05 0.206E+02 0.667E+02 0.360E-12 -.235E+02 -.693E+01 0.000E+00 0.294E+01 0.377E-03 -.178E-07 -.149E-03 0.598E+02 0.336E-05 -.206E+02 -.667E+02 0.235E-15 0.235E+02 0.693E+01 0.000E+00 -.294E+01 -.377E-03 0.178E-07 0.149E-03 0.537E+01 -.916E-06 -.788E+02 -.522E+01 0.135E-11 0.869E+02 -.168E+00 0.169E-20 -.811E+01 0.213E-03 -.302E-07 0.281E-03 -.537E+01 0.916E-06 0.788E+02 0.522E+01 -.189E-12 -.869E+02 0.168E+00 -.169E-20 0.811E+01 -.213E-03 0.302E-07 -.281E-03 ----------------------------------------------------------------------------------------------- -.413E-10 0.293E-10 0.129E-09 0.102E-12 0.154E-13 -.185E-12 0.381E-13 -.711E-14 -.888E-14 -.139E-10 0.100E-10 0.968E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18012 0.00000 3.97008 0.023018 0.000000 -0.016776 5.43462 0.00000 5.40002 -0.023018 0.000000 0.016776 3.03462 0.00000 8.74496 -0.015383 0.000000 -0.010783 15.58012 0.00000 0.62513 0.015383 0.000000 0.010783 22.49127 5.07460 7.93846 0.015719 0.011048 -0.013920 15.52935 5.07460 1.44275 -0.015719 0.011048 0.013920 5.82641 3.17577 1.43719 -0.015719 -0.011048 0.013920 12.78833 3.17577 7.93290 0.015719 -0.011048 -0.013920 9.30737 0.00000 4.68505 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.45590 4.12519 4.68227 0.000000 0.000000 0.000000 14.15884 4.12519 4.68783 0.000000 0.000000 0.000000 19.18773 4.11347 2.32735 0.023966 0.084632 -0.003536 18.83289 4.11347 7.05386 -0.023966 0.084632 0.003536 9.12995 4.13691 7.04830 -0.023966 -0.084632 0.003536 9.48479 4.13691 2.32179 0.023966 -0.084632 -0.003536 20.89569 5.51568 4.84378 0.017725 -0.025580 0.058141 17.12493 5.51568 4.53743 -0.017725 -0.025580 -0.058141 7.42199 2.73469 4.53187 -0.017725 0.025580 -0.058141 11.19275 2.73469 4.83822 0.017725 0.025580 0.058141 16.68347 2.72186 9.21826 -0.038894 0.009977 0.072758 21.33715 2.72186 0.16295 0.038894 0.009977 -0.072758 11.63421 5.52851 0.15739 0.038894 -0.009977 -0.072758 6.98052 5.52851 9.21270 -0.038894 -0.009977 0.072758 3.83508 0.00000 2.59778 -0.004181 0.000000 -0.038781 14.77966 0.00000 6.77231 0.004181 0.000000 0.038781 2.08735 0.00000 5.73956 0.035341 0.000000 -0.004496 16.52739 0.00000 3.63054 -0.035341 0.000000 0.004496 22.74555 6.46563 1.31487 -0.011067 -0.025954 0.029016 15.27507 6.46563 8.06634 0.011067 -0.025954 -0.029016 5.57213 1.78474 8.06079 0.011067 0.025954 -0.029016 13.04261 1.78474 1.30931 -0.011067 0.025954 0.029016 20.08066 3.80045 8.62317 -0.034530 0.028865 -0.052329 17.93996 3.80045 0.75804 0.034530 0.028865 0.052329 8.23702 4.44992 0.75248 0.034530 -0.028865 0.052329 10.37772 4.44992 8.61762 -0.034530 -0.028865 -0.052329 20.47839 4.46703 3.90267 -0.001143 0.010117 0.032059 17.54223 4.46703 5.47854 0.001143 0.010117 -0.032059 7.83929 3.78334 5.47298 0.001143 -0.010117 -0.032059 10.77545 3.78334 3.89711 -0.001143 -0.010117 0.032059 20.33530 5.26250 6.19585 -0.013673 -0.046800 -0.054266 17.68532 5.26250 3.18536 0.013673 -0.046800 0.054266 7.98238 2.98788 3.17981 0.013673 0.046800 0.054266 10.63236 2.98788 6.19029 -0.013673 0.046800 -0.054266 20.47253 6.86395 4.36563 -0.040076 -0.012584 0.020825 17.54809 6.86395 5.01558 0.040076 -0.012584 -0.020825 7.84515 1.38642 5.01002 0.040076 0.012584 -0.020825 10.76959 1.38642 4.36007 -0.040076 0.012584 0.020825 20.03962 1.39878 9.03914 -0.059375 -0.005209 0.014830 17.98100 1.39878 0.34207 0.059375 -0.005209 -0.014830 8.27806 6.85160 0.33651 0.059375 0.005209 -0.014830 10.33668 6.85160 9.03358 -0.059375 0.005209 0.014830 20.80393 2.98273 1.54060 -0.080257 0.076428 0.054977 17.21670 2.98273 7.84061 0.080257 0.076428 -0.054977 7.51375 5.26765 7.83505 0.080257 -0.076428 -0.054977 11.10098 5.26765 1.53504 -0.080257 -0.076428 0.054977 22.38522 5.55029 4.95438 0.002205 -0.015929 -0.011958 15.63540 5.55029 4.42683 -0.002205 -0.015929 0.011958 5.93246 2.70009 4.42127 -0.002205 0.015929 0.011958 12.68228 2.70009 4.94882 0.002205 0.015929 -0.011958 3.40197 2.68720 0.17513 0.015269 0.019803 -0.002607 15.21276 2.68720 9.19496 -0.015269 0.019803 0.002607 24.91570 5.56317 9.20052 -0.015269 -0.019803 0.002607 13.10492 5.56317 0.18069 0.015269 -0.019803 -0.002607 0.64925 0.00000 2.15286 0.086414 0.000000 0.004485 17.96549 0.00000 7.21723 -0.086414 0.000000 -0.004485 9.59680 0.00000 6.76952 0.141876 0.000000 0.109232 9.01794 0.00000 2.60057 -0.141876 0.000000 -0.109232 3.58357 2.86362 6.12321 -0.064300 0.053901 -0.066228 15.03116 2.86362 3.24689 0.064300 0.053901 0.066228 24.73411 5.38676 3.25244 0.064300 -0.053901 0.066228 13.28652 5.38676 6.12877 -0.064300 -0.053901 -0.066228 19.75312 5.90772 1.49858 -0.017394 -0.141815 0.021791 18.26750 5.90772 7.88263 0.017394 -0.141815 -0.021791 8.56455 2.34265 7.87707 0.017394 0.141815 -0.021791 10.05018 2.34265 1.49302 -0.017394 0.141815 0.021791 19.26066 2.29487 6.21114 0.038040 0.021787 -0.003538 18.75996 2.29487 3.17007 -0.038040 0.021787 0.003538 9.05702 5.95551 3.16451 -0.038040 -0.021787 0.003538 9.55772 5.95551 6.20558 0.038040 -0.021787 -0.003538 3.52544 3.07884 3.20100 0.021845 0.037495 -0.005622 15.08930 3.07884 6.16909 -0.021845 0.037495 0.005622 24.79224 5.17153 6.17465 -0.021845 -0.037495 0.005622 13.22838 5.17153 3.20656 0.021845 -0.037495 -0.005622 11.93926 0.00000 7.89321 -0.022926 0.000000 -0.040828 6.67547 0.00000 1.47688 0.022926 0.000000 0.040828 1.63329 0.00000 2.29282 -0.022752 0.000000 -0.042177 16.98145 0.00000 7.07727 0.022752 0.000000 0.042177 0.26177 0.00000 3.05028 0.063537 0.000000 0.039391 18.35297 0.00000 6.31982 -0.063537 0.000000 -0.039391 10.52427 0.00000 7.18120 0.001477 0.000000 -0.049301 8.09047 0.00000 2.18889 -0.001477 0.000000 0.049301 8.97866 0.00000 7.52412 0.059872 0.000000 -0.066777 9.63608 0.00000 1.84597 -0.059872 0.000000 0.066777 4.24996 2.52628 6.79398 0.014693 -0.036545 0.045268 14.36478 2.52628 2.57612 -0.014693 -0.036545 -0.045268 24.06772 5.72410 2.58168 -0.014693 0.036545 -0.045268 13.95290 5.72410 6.79954 0.014693 0.036545 0.045268 3.05232 2.07655 5.86057 -0.015908 0.014233 0.000422 15.56242 2.07655 3.50953 0.015908 0.014233 -0.000422 25.26536 6.17383 3.51509 0.015908 -0.014233 -0.000422 12.75526 6.17383 5.86612 -0.015908 -0.014233 0.000422 20.73617 6.01054 1.41843 0.079371 0.056113 -0.043747 17.28445 6.01054 7.96278 -0.079371 0.056113 0.043747 7.58151 2.23984 7.95722 -0.079371 -0.056113 0.043747 11.03323 2.23984 1.41288 0.079371 -0.056113 -0.043747 19.47862 6.49798 2.23076 0.040531 0.024674 0.068223 18.54201 6.49798 7.15045 -0.040531 0.024674 -0.068223 8.83906 1.75239 7.14489 -0.040531 -0.024674 -0.068223 9.77567 1.75239 2.22520 0.040531 -0.024674 0.068223 20.11365 1.81888 6.11935 -0.003633 -0.013336 -0.041072 17.90697 1.81888 3.26186 0.003633 -0.013336 0.041072 8.20403 6.43149 3.25630 0.003633 0.013336 0.041072 10.41071 6.43149 6.11379 -0.003633 0.013336 -0.041072 18.72533 1.75008 6.82643 0.034423 -0.118330 0.071771 19.29529 1.75008 2.55478 -0.034423 -0.118330 -0.071771 9.59235 6.50029 2.54922 -0.034423 0.118330 -0.071771 9.02239 6.50029 6.82087 0.034423 0.118330 0.071771 3.64467 2.10420 3.11201 -0.005571 -0.042907 -0.002783 14.97006 2.10420 6.25808 0.005571 -0.042907 0.002783 24.67301 6.14617 6.26364 0.005571 0.042907 0.002783 13.34762 6.14617 3.11757 -0.005571 0.042907 -0.002783 22.09283 3.27584 2.72103 0.034155 -0.049239 0.027830 15.92779 3.27584 6.66019 -0.034155 -0.049239 -0.027830 6.22485 4.97454 6.65463 -0.034155 0.049239 -0.027830 12.38989 4.97454 2.71547 0.034155 0.049239 0.027830 12.86357 0.00000 7.53046 -0.001687 0.000000 0.018895 5.75117 0.00000 1.83963 0.001687 0.000000 -0.018895 11.98743 0.00000 8.87413 -0.014791 0.000000 -0.012210 6.62731 0.00000 0.49596 0.014791 0.000000 0.012210 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0749589916 eV energy without entropy= -688.0749589916 energy(sigma->0) = -688.07495899 d Force = 0.1261961E-01[ 0.105E-01, 0.147E-01] d Energy = 0.1504614E-01-0.243E-02 d Force =-0.6954947E+01[-0.695E+01,-0.696E+01] d Ewald =-0.1049732E+02 0.354E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015046 1 .order -0.015003 -0.017248 -0.012757 (g-gl).g = 0.537E-01 g.g = 0.532E-01 gl.gl = 0.630E-01 g(Force) = 0.486E-01 g(Stress)= 0.456E-02 ortho =-0.139E-03 gamma = 0.85220 trial = 0.32494 opt step = 1.09724 (harmonic = 1.24794) maximal distance =0.01982572 next E = -688.090701 (d E = -0.03079) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2606492E-01 (-0.9826510E+00) number of electron 559.9999981 magnetization augmentation part 35.2019155 magnetization free energy = -0.675790446975E+03 energy without entropy= -0.675790446975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.7277935E-02 (-0.2189983E-01) number of electron 559.9999981 magnetization augmentation part 35.1609967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0965 1.0965 free energy = -0.675797724910E+03 energy without entropy= -0.675797724910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3243609E-02 (-0.7801400E-03) number of electron 559.9999981 magnetization augmentation part 35.1522853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4074 1.0744 1.7404 free energy = -0.675794481301E+03 energy without entropy= -0.675794481301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6533562E-03 (-0.3010729E-03) number of electron 559.9999981 magnetization augmentation part 35.1596610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 2.1775 1.0220 1.0220 free energy = -0.675793827945E+03 energy without entropy= -0.675793827945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.7493123E-05 (-0.4429141E-04) number of electron 559.9999981 magnetization augmentation part 35.1613569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 2.2512 0.9251 1.1255 1.1255 free energy = -0.675793820451E+03 energy without entropy= -0.675793820451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5388341E-05 (-0.7549966E-05) number of electron 559.9999981 magnetization augmentation part 35.1613569 magnetization free energy = -0.675793815063E+03 energy without entropy= -0.675793815063E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2238 2 -35.2238 3 -34.9649 4 -34.9649 5 -34.8829 6 -34.8829 7 -34.8829 8 -34.8829 9 -39.1270 10 -39.4492 11 -38.8892 12 -38.8892 13 -38.7563 14 -38.7563 15 -38.7563 16 -38.7563 17 -94.9067 18 -94.9067 19 -94.9067 20 -94.9067 21 -94.7302 22 -94.7302 23 -94.7302 24 -94.7302 25 -93.7672 26 -93.7672 27 -93.4457 28 -93.4457 29 -93.2090 30 -93.2090 31 -93.2090 32 -93.2090 33 -74.2605 34 -74.2605 35 -74.2605 36 -74.2605 37 -74.3760 38 -74.3760 39 -74.3760 40 -74.3760 41 -74.4126 42 -74.4126 43 -74.4126 44 -74.4126 45 -74.5342 46 -74.5342 47 -74.5342 48 -74.5342 49 -74.4509 50 -74.4509 51 -74.4509 52 -74.4509 53 -74.4303 54 -74.4303 55 -74.4303 56 -74.4303 57 -74.5125 58 -74.5125 59 -74.5125 60 -74.5125 61 -74.0700 62 -74.0700 63 -74.0700 64 -74.0700 65 -75.9108 66 -75.9108 67 -75.5034 68 -75.5034 69 -75.1386 70 -75.1387 71 -75.1386 72 -75.1387 73 -74.6700 74 -74.6700 75 -74.6700 76 -74.6700 77 -74.9684 78 -74.9684 79 -74.9684 80 -74.9684 81 -74.9735 82 -74.9735 83 -74.9735 84 -74.9735 85 -75.1437 86 -75.1437 87 -39.0310 88 -39.0310 89 -39.7010 90 -39.7010 91 -38.2311 92 -38.2311 93 -39.6549 94 -39.6549 95 -38.2809 96 -38.2808 97 -38.2809 98 -38.2808 99 -38.7617 100 -38.7617 101 -38.7617 102 -38.7617 103 -38.0038 104 -38.0039 105 -38.0038 106 -38.0039 107 -38.5772 108 -38.5772 109 -38.5772 110 -38.5772 111 -38.6379 112 -38.6379 113 -38.6379 114 -38.6379 115 -38.6893 116 -38.6894 117 -38.6893 118 -38.6894 119 -38.5405 120 -38.5405 121 -38.5405 122 -38.5405 123 -38.1869 124 -38.1870 125 -38.1869 126 -38.1870 127 -38.6090 128 -38.6090 129 -38.7400 130 -38.7400 E-fermi : -0.2498 XC(G=0): -8.6236 alpha+bet : -7.8515 Fermi energy: -0.2498426583 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9514 2.00000 2 -27.9514 2.00000 3 -27.7066 2.00000 4 -27.7065 2.00000 5 -27.6203 2.00000 6 -27.6203 2.00000 7 -27.6131 2.00000 8 -27.6131 2.00000 9 -23.3606 2.00000 10 -23.3497 2.00000 11 -23.2932 2.00000 12 -23.2896 2.00000 13 -23.1906 2.00000 14 -23.1833 2.00000 15 -23.1315 2.00000 16 -23.1253 2.00000 17 -20.6052 2.00000 18 -20.5957 2.00000 19 -20.3697 2.00000 20 -20.3531 2.00000 21 -19.8544 2.00000 22 -19.8508 2.00000 23 -19.7784 2.00000 24 -19.7697 2.00000 25 -19.7475 2.00000 26 -19.7458 2.00000 27 -19.6991 2.00000 28 -19.6871 2.00000 29 -19.6812 2.00000 30 -19.6755 2.00000 31 -19.6599 2.00000 32 -19.6217 2.00000 33 -19.6161 2.00000 34 -19.6009 2.00000 35 -19.4948 2.00000 36 -19.4871 2.00000 37 -19.3860 2.00000 38 -19.3698 2.00000 39 -19.2035 2.00000 40 -19.1624 2.00000 41 -19.1412 2.00000 42 -19.1280 2.00000 43 -19.1043 2.00000 44 -19.0853 2.00000 45 -19.0679 2.00000 46 -19.0583 2.00000 47 -19.0421 2.00000 48 -19.0396 2.00000 49 -19.0385 2.00000 50 -19.0212 2.00000 51 -19.0081 2.00000 52 -19.0018 2.00000 53 -18.9851 2.00000 54 -18.9325 2.00000 55 -18.9123 2.00000 56 -18.9081 2.00000 57 -18.8862 2.00000 58 -18.8824 2.00000 59 -18.8618 2.00000 60 -18.8529 2.00000 61 -18.8190 2.00000 62 -18.8157 2.00000 63 -13.3985 2.00000 64 -13.3976 2.00000 65 -12.9899 2.00000 66 -12.9887 2.00000 67 -12.9598 2.00000 68 -12.9595 2.00000 69 -12.8293 2.00000 70 -12.8292 2.00000 71 -11.4827 2.00000 72 -11.4826 2.00000 73 -11.4599 2.00000 74 -11.4570 2.00000 75 -11.4223 2.00000 76 -11.4220 2.00000 77 -11.2426 2.00000 78 -11.2390 2.00000 79 -11.2278 2.00000 80 -11.2233 2.00000 81 -11.2181 2.00000 82 -11.2116 2.00000 83 -11.2051 2.00000 84 -11.1989 2.00000 85 -11.1641 2.00000 86 -11.1636 2.00000 87 -11.1328 2.00000 88 -11.1306 2.00000 89 -11.1201 2.00000 90 -11.1200 2.00000 91 -11.1177 2.00000 92 -11.1112 2.00000 93 -11.1023 2.00000 94 -11.1008 2.00000 95 -9.4683 2.00000 96 -9.2775 2.00000 97 -9.2424 2.00000 98 -9.1281 2.00000 99 -9.0477 2.00000 100 -8.8506 2.00000 101 -8.8178 2.00000 102 -8.7058 2.00000 103 -8.4192 2.00000 104 -8.4003 2.00000 105 -8.2708 2.00000 106 -8.2418 2.00000 107 -7.8238 2.00000 108 -7.7632 2.00000 109 -7.7513 2.00000 110 -7.7363 2.00000 111 -7.6449 2.00000 112 -7.6442 2.00000 113 -7.5934 2.00000 114 -7.5593 2.00000 115 -7.5275 2.00000 116 -7.5197 2.00000 117 -7.5152 2.00000 118 -7.5041 2.00000 119 -7.4898 2.00000 120 -7.4049 2.00000 121 -7.3720 2.00000 122 -7.3073 2.00000 123 -7.3069 2.00000 124 -7.2151 2.00000 125 -7.0133 2.00000 126 -6.9596 2.00000 127 -6.9089 2.00000 128 -6.9047 2.00000 129 -6.7601 2.00000 130 -6.7118 2.00000 131 -6.6008 2.00000 132 -6.5871 2.00000 133 -6.5827 2.00000 134 -6.5514 2.00000 135 -6.5341 2.00000 136 -6.4224 2.00000 137 -6.4007 2.00000 138 -6.3473 2.00000 139 -6.2678 2.00000 140 -6.2423 2.00000 141 -6.2148 2.00000 142 -6.1902 2.00000 143 -6.1457 2.00000 144 -6.1370 2.00000 145 -6.0068 2.00000 146 -5.9823 2.00000 147 -5.8192 2.00000 148 -5.7620 2.00000 149 -5.5869 2.00000 150 -5.5856 2.00000 151 -5.3941 2.00000 152 -5.3325 2.00000 153 -5.3088 2.00000 154 -5.3052 2.00000 155 -4.9705 2.00000 156 -4.8962 2.00000 157 -4.8887 2.00000 158 -4.7100 2.00000 159 -4.6701 2.00000 160 -4.5950 2.00000 161 -4.5554 2.00000 162 -4.4665 2.00000 163 -4.4562 2.00000 164 -4.3226 2.00000 165 -4.2472 2.00000 166 -4.2210 2.00000 167 -4.1199 2.00000 168 -4.0526 2.00000 169 -3.9341 2.00000 170 -3.7801 2.00000 171 -3.6575 2.00000 172 -3.6327 2.00000 173 -3.5369 2.00000 174 -3.5309 2.00000 175 -3.5133 2.00000 176 -3.4856 2.00000 177 -3.4827 2.00000 178 -3.4047 2.00000 179 -3.4004 2.00000 180 -3.3616 2.00000 181 -3.3238 2.00000 182 -3.2787 2.00000 183 -3.2616 2.00000 184 -3.2461 2.00000 185 -3.2391 2.00000 186 -3.1984 2.00000 187 -3.1588 2.00000 188 -3.1302 2.00000 189 -3.1081 2.00000 190 -3.0483 2.00000 191 -3.0118 2.00000 192 -3.0053 2.00000 193 -3.0026 2.00000 194 -3.0018 2.00000 195 -2.9449 2.00000 196 -2.9043 2.00000 197 -2.8885 2.00000 198 -2.8563 2.00000 199 -2.8237 2.00000 200 -2.7898 2.00000 201 -2.7747 2.00000 202 -2.6773 2.00000 203 -2.6358 2.00000 204 -2.6245 2.00000 205 -2.5909 2.00000 206 -2.5873 2.00000 207 -2.5620 2.00000 208 -2.4990 2.00000 209 -2.4501 2.00000 210 -2.4399 2.00000 211 -2.4331 2.00000 212 -2.3255 2.00000 213 -2.3164 2.00000 214 -2.3087 2.00000 215 -2.3025 2.00000 216 -2.2910 2.00000 217 -2.2782 2.00000 218 -2.1930 2.00000 219 -2.1090 2.00000 220 -2.0713 2.00000 221 -2.0587 2.00000 222 -2.0408 2.00000 223 -2.0245 2.00000 224 -1.8067 2.00000 225 -1.8060 2.00000 226 -1.8026 2.00000 227 -1.7932 2.00000 228 -1.7267 2.00000 229 -1.6541 2.00000 230 -1.6503 2.00000 231 -1.6242 2.00000 232 -1.5891 2.00000 233 -1.5736 2.00000 234 -1.5709 2.00000 235 -1.5304 2.00000 236 -1.4882 2.00000 237 -1.4797 2.00000 238 -1.4395 2.00000 239 -1.3544 2.00000 240 -1.3532 2.00000 241 -1.3344 2.00000 242 -1.3290 2.00000 243 -1.2575 2.00000 244 -1.2202 2.00000 245 -1.2184 2.00000 246 -1.1482 2.00000 247 -1.1254 2.00000 248 -1.1170 2.00000 249 -1.0828 2.00000 250 -1.0649 2.00000 251 -1.0437 2.00000 252 -1.0148 2.00000 253 -1.0138 2.00000 254 -0.9966 2.00000 255 -0.9668 2.00000 256 -0.9565 2.00000 257 -0.9145 2.00000 258 -0.9124 2.00000 259 -0.9030 2.00000 260 -0.9014 2.00000 261 -0.9008 2.00000 262 -0.8764 2.00000 263 -0.8493 2.00000 264 -0.8269 2.00000 265 -0.7904 2.00000 266 -0.7895 2.00000 267 -0.7806 2.00000 268 -0.7586 2.00000 269 -0.7383 2.00000 270 -0.7252 2.00000 271 -0.7248 2.00000 272 -0.7169 2.00000 273 -0.6845 2.00000 274 -0.6768 2.00000 275 -0.6016 2.00000 276 -0.5805 2.00000 277 -0.5798 2.00000 278 -0.5729 2.00000 279 -0.4947 2.00000 280 -0.4785 2.00000 281 4.5202 0.00000 282 5.4494 0.00000 283 5.7926 0.00000 284 6.1740 0.00000 285 6.2354 0.00000 286 6.4474 0.00000 287 6.5492 0.00000 288 6.6282 0.00000 289 6.6518 0.00000 290 6.6682 0.00000 291 7.0067 0.00000 292 7.0540 0.00000 293 7.0546 0.00000 294 7.1711 0.00000 295 7.2430 0.00000 296 7.3090 0.00000 297 7.3983 0.00000 298 7.4341 0.00000 299 7.5356 0.00000 300 7.5772 0.00000 301 7.6340 0.00000 302 7.6763 0.00000 303 7.6846 0.00000 304 7.7765 0.00000 305 7.7847 0.00000 306 7.8203 0.00000 307 7.9303 0.00000 308 7.9324 0.00000 309 7.9340 0.00000 310 7.9372 0.00000 311 8.0021 0.00000 312 8.0761 0.00000 313 8.0845 0.00000 314 8.0894 0.00000 315 8.1433 0.00000 316 8.1974 0.00000 317 8.2086 0.00000 318 8.2143 0.00000 319 8.2432 0.00000 320 8.2625 0.00000 321 8.2675 0.00000 322 8.2796 0.00000 323 8.3815 0.00000 324 8.4230 0.00000 325 8.4255 0.00000 326 8.4358 0.00000 327 8.4852 0.00000 328 8.4957 0.00000 329 8.5033 0.00000 330 8.6180 0.00000 331 8.6816 0.00000 332 8.6913 0.00000 333 8.7059 0.00000 334 8.7427 0.00000 335 8.7894 0.00000 336 8.8014 0.00000 337 8.8364 0.00000 338 8.8732 0.00000 339 8.9088 0.00000 340 8.9290 0.00000 341 8.9355 0.00000 342 8.9414 0.00000 343 8.9880 0.00000 344 8.9889 0.00000 345 9.0828 0.00000 346 9.0833 0.00000 347 9.0840 0.00000 348 9.1565 0.00000 349 9.1927 0.00000 350 9.2131 0.00000 351 9.2148 0.00000 352 9.2206 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9514 2.00000 2 -27.9514 2.00000 3 -27.7065 2.00000 4 -27.7065 2.00000 5 -27.6203 2.00000 6 -27.6203 2.00000 7 -27.6131 2.00000 8 -27.6131 2.00000 9 -23.3596 2.00000 10 -23.3507 2.00000 11 -23.2942 2.00000 12 -23.2886 2.00000 13 -23.1912 2.00000 14 -23.1827 2.00000 15 -23.1308 2.00000 16 -23.1260 2.00000 17 -20.6053 2.00000 18 -20.5957 2.00000 19 -20.3697 2.00000 20 -20.3533 2.00000 21 -19.8528 2.00000 22 -19.8525 2.00000 23 -19.7746 2.00000 24 -19.7709 2.00000 25 -19.7515 2.00000 26 -19.7464 2.00000 27 -19.6926 2.00000 28 -19.6832 2.00000 29 -19.6831 2.00000 30 -19.6801 2.00000 31 -19.6531 2.00000 32 -19.6429 2.00000 33 -19.6068 2.00000 34 -19.5983 2.00000 35 -19.4947 2.00000 36 -19.4856 2.00000 37 -19.3850 2.00000 38 -19.3712 2.00000 39 -19.2030 2.00000 40 -19.1683 2.00000 41 -19.1434 2.00000 42 -19.1235 2.00000 43 -19.0987 2.00000 44 -19.0873 2.00000 45 -19.0648 2.00000 46 -19.0584 2.00000 47 -19.0472 2.00000 48 -19.0385 2.00000 49 -19.0363 2.00000 50 -19.0227 2.00000 51 -19.0133 2.00000 52 -18.9984 2.00000 53 -18.9829 2.00000 54 -18.9327 2.00000 55 -18.9116 2.00000 56 -18.9102 2.00000 57 -18.8845 2.00000 58 -18.8836 2.00000 59 -18.8604 2.00000 60 -18.8539 2.00000 61 -18.8202 2.00000 62 -18.8147 2.00000 63 -13.3982 2.00000 64 -13.3979 2.00000 65 -12.9900 2.00000 66 -12.9886 2.00000 67 -12.9601 2.00000 68 -12.9592 2.00000 69 -12.8298 2.00000 70 -12.8286 2.00000 71 -11.4831 2.00000 72 -11.4825 2.00000 73 -11.4590 2.00000 74 -11.4579 2.00000 75 -11.4222 2.00000 76 -11.4220 2.00000 77 -11.2408 2.00000 78 -11.2406 2.00000 79 -11.2281 2.00000 80 -11.2278 2.00000 81 -11.2121 2.00000 82 -11.2112 2.00000 83 -11.2040 2.00000 84 -11.2030 2.00000 85 -11.1637 2.00000 86 -11.1635 2.00000 87 -11.1319 2.00000 88 -11.1318 2.00000 89 -11.1207 2.00000 90 -11.1200 2.00000 91 -11.1147 2.00000 92 -11.1143 2.00000 93 -11.1013 2.00000 94 -11.1012 2.00000 95 -9.4417 2.00000 96 -9.3475 2.00000 97 -9.2090 2.00000 98 -9.1185 2.00000 99 -9.0030 2.00000 100 -8.9144 2.00000 101 -8.7841 2.00000 102 -8.7248 2.00000 103 -8.4193 2.00000 104 -8.4008 2.00000 105 -8.2689 2.00000 106 -8.2397 2.00000 107 -7.8192 2.00000 108 -7.7634 2.00000 109 -7.7548 2.00000 110 -7.7407 2.00000 111 -7.6404 2.00000 112 -7.6239 2.00000 113 -7.5961 2.00000 114 -7.5734 2.00000 115 -7.5328 2.00000 116 -7.5210 2.00000 117 -7.5141 2.00000 118 -7.4829 2.00000 119 -7.4586 2.00000 120 -7.4278 2.00000 121 -7.3838 2.00000 122 -7.3302 2.00000 123 -7.2911 2.00000 124 -7.2191 2.00000 125 -7.0110 2.00000 126 -6.9790 2.00000 127 -6.9321 2.00000 128 -6.9301 2.00000 129 -6.6794 2.00000 130 -6.6726 2.00000 131 -6.6524 2.00000 132 -6.6360 2.00000 133 -6.5423 2.00000 134 -6.5413 2.00000 135 -6.4918 2.00000 136 -6.4339 2.00000 137 -6.4105 2.00000 138 -6.3920 2.00000 139 -6.2537 2.00000 140 -6.2459 2.00000 141 -6.2144 2.00000 142 -6.1936 2.00000 143 -6.1391 2.00000 144 -6.1388 2.00000 145 -6.0160 2.00000 146 -5.9718 2.00000 147 -5.8084 2.00000 148 -5.7733 2.00000 149 -5.5852 2.00000 150 -5.5772 2.00000 151 -5.3950 2.00000 152 -5.3259 2.00000 153 -5.3171 2.00000 154 -5.3143 2.00000 155 -4.9348 2.00000 156 -4.9306 2.00000 157 -4.8334 2.00000 158 -4.7663 2.00000 159 -4.6812 2.00000 160 -4.5677 2.00000 161 -4.5405 2.00000 162 -4.4885 2.00000 163 -4.4641 2.00000 164 -4.3031 2.00000 165 -4.2599 2.00000 166 -4.2311 2.00000 167 -4.1104 2.00000 168 -4.0608 2.00000 169 -3.9432 2.00000 170 -3.7863 2.00000 171 -3.6378 2.00000 172 -3.6014 2.00000 173 -3.5604 2.00000 174 -3.5582 2.00000 175 -3.5151 2.00000 176 -3.4886 2.00000 177 -3.4488 2.00000 178 -3.4357 2.00000 179 -3.4023 2.00000 180 -3.4012 2.00000 181 -3.2996 2.00000 182 -3.2756 2.00000 183 -3.2391 2.00000 184 -3.2319 2.00000 185 -3.1926 2.00000 186 -3.1886 2.00000 187 -3.1665 2.00000 188 -3.1536 2.00000 189 -3.1034 2.00000 190 -3.0971 2.00000 191 -3.0300 2.00000 192 -3.0070 2.00000 193 -2.9793 2.00000 194 -2.9787 2.00000 195 -2.9413 2.00000 196 -2.9242 2.00000 197 -2.9056 2.00000 198 -2.8869 2.00000 199 -2.8354 2.00000 200 -2.7808 2.00000 201 -2.7175 2.00000 202 -2.7118 2.00000 203 -2.6201 2.00000 204 -2.6188 2.00000 205 -2.5936 2.00000 206 -2.5898 2.00000 207 -2.5220 2.00000 208 -2.5057 2.00000 209 -2.4578 2.00000 210 -2.4314 2.00000 211 -2.3634 2.00000 212 -2.3505 2.00000 213 -2.3307 2.00000 214 -2.3187 2.00000 215 -2.3064 2.00000 216 -2.2983 2.00000 217 -2.2462 2.00000 218 -2.2340 2.00000 219 -2.0960 2.00000 220 -2.0833 2.00000 221 -2.0663 2.00000 222 -2.0606 2.00000 223 -1.9811 2.00000 224 -1.8335 2.00000 225 -1.8222 2.00000 226 -1.7891 2.00000 227 -1.7672 2.00000 228 -1.7573 2.00000 229 -1.6385 2.00000 230 -1.6327 2.00000 231 -1.6186 2.00000 232 -1.6096 2.00000 233 -1.5940 2.00000 234 -1.5501 2.00000 235 -1.5110 2.00000 236 -1.5063 2.00000 237 -1.4832 2.00000 238 -1.4537 2.00000 239 -1.3604 2.00000 240 -1.3461 2.00000 241 -1.3313 2.00000 242 -1.3274 2.00000 243 -1.2630 2.00000 244 -1.2513 2.00000 245 -1.2054 2.00000 246 -1.1458 2.00000 247 -1.1155 2.00000 248 -1.1125 2.00000 249 -1.0608 2.00000 250 -1.0533 2.00000 251 -1.0417 2.00000 252 -1.0294 2.00000 253 -1.0192 2.00000 254 -1.0055 2.00000 255 -0.9709 2.00000 256 -0.9704 2.00000 257 -0.9270 2.00000 258 -0.9119 2.00000 259 -0.9038 2.00000 260 -0.8909 2.00000 261 -0.8886 2.00000 262 -0.8682 2.00000 263 -0.8273 2.00000 264 -0.8123 2.00000 265 -0.8004 2.00000 266 -0.7883 2.00000 267 -0.7711 2.00000 268 -0.7687 2.00000 269 -0.7514 2.00000 270 -0.7461 2.00000 271 -0.7186 2.00000 272 -0.7093 2.00000 273 -0.6925 2.00000 274 -0.6834 2.00000 275 -0.6231 2.00000 276 -0.5870 2.00000 277 -0.5751 2.00000 278 -0.5404 2.00000 279 -0.5030 2.00000 280 -0.4850 2.00000 281 4.8520 0.00000 282 4.9811 0.00000 283 5.8814 0.00000 284 6.0303 0.00000 285 6.2814 0.00000 286 6.3690 0.00000 287 6.4948 0.00000 288 6.6538 0.00000 289 6.7062 0.00000 290 6.9169 0.00000 291 6.9536 0.00000 292 7.0214 0.00000 293 7.1899 0.00000 294 7.2111 0.00000 295 7.3047 0.00000 296 7.3178 0.00000 297 7.3633 0.00000 298 7.4904 0.00000 299 7.5324 0.00000 300 7.5747 0.00000 301 7.5884 0.00000 302 7.6484 0.00000 303 7.7028 0.00000 304 7.7687 0.00000 305 7.7824 0.00000 306 7.7825 0.00000 307 7.8459 0.00000 308 7.8958 0.00000 309 7.9526 0.00000 310 7.9687 0.00000 311 7.9889 0.00000 312 8.0312 0.00000 313 8.0617 0.00000 314 8.1164 0.00000 315 8.1310 0.00000 316 8.1566 0.00000 317 8.1816 0.00000 318 8.2084 0.00000 319 8.2260 0.00000 320 8.2384 0.00000 321 8.2938 0.00000 322 8.3126 0.00000 323 8.3914 0.00000 324 8.4268 0.00000 325 8.4345 0.00000 326 8.4956 0.00000 327 8.5066 0.00000 328 8.5667 0.00000 329 8.5818 0.00000 330 8.6095 0.00000 331 8.6204 0.00000 332 8.6887 0.00000 333 8.6952 0.00000 334 8.7431 0.00000 335 8.7573 0.00000 336 8.7899 0.00000 337 8.8173 0.00000 338 8.8416 0.00000 339 8.8640 0.00000 340 8.8889 0.00000 341 8.9132 0.00000 342 8.9407 0.00000 343 8.9565 0.00000 344 9.0270 0.00000 345 9.0800 0.00000 346 9.0967 0.00000 347 9.1138 0.00000 348 9.1520 0.00000 349 9.1933 0.00000 350 9.2323 0.00000 351 9.2573 0.00000 352 9.2765 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9514 2.00000 2 -27.9514 2.00000 3 -27.7066 2.00000 4 -27.7065 2.00000 5 -27.6203 2.00000 6 -27.6203 2.00000 7 -27.6131 2.00000 8 -27.6131 2.00000 9 -23.3587 2.00000 10 -23.3516 2.00000 11 -23.2953 2.00000 12 -23.2877 2.00000 13 -23.1919 2.00000 14 -23.1821 2.00000 15 -23.1303 2.00000 16 -23.1266 2.00000 17 -20.6053 2.00000 18 -20.5957 2.00000 19 -20.3696 2.00000 20 -20.3533 2.00000 21 -19.8531 2.00000 22 -19.8526 2.00000 23 -19.7717 2.00000 24 -19.7709 2.00000 25 -19.7561 2.00000 26 -19.7464 2.00000 27 -19.6924 2.00000 28 -19.6903 2.00000 29 -19.6791 2.00000 30 -19.6704 2.00000 31 -19.6564 2.00000 32 -19.6446 2.00000 33 -19.6133 2.00000 34 -19.5918 2.00000 35 -19.4954 2.00000 36 -19.4860 2.00000 37 -19.3841 2.00000 38 -19.3718 2.00000 39 -19.2023 2.00000 40 -19.1731 2.00000 41 -19.1472 2.00000 42 -19.1159 2.00000 43 -19.1003 2.00000 44 -19.0820 2.00000 45 -19.0645 2.00000 46 -19.0606 2.00000 47 -19.0459 2.00000 48 -19.0355 2.00000 49 -19.0338 2.00000 50 -19.0327 2.00000 51 -19.0142 2.00000 52 -18.9991 2.00000 53 -18.9807 2.00000 54 -18.9329 2.00000 55 -18.9118 2.00000 56 -18.9095 2.00000 57 -18.8852 2.00000 58 -18.8834 2.00000 59 -18.8591 2.00000 60 -18.8550 2.00000 61 -18.8216 2.00000 62 -18.8136 2.00000 63 -13.3988 2.00000 64 -13.3974 2.00000 65 -12.9910 2.00000 66 -12.9877 2.00000 67 -12.9603 2.00000 68 -12.9588 2.00000 69 -12.8303 2.00000 70 -12.8279 2.00000 71 -11.4835 2.00000 72 -11.4823 2.00000 73 -11.4587 2.00000 74 -11.4581 2.00000 75 -11.4221 2.00000 76 -11.4221 2.00000 77 -11.2422 2.00000 78 -11.2390 2.00000 79 -11.2272 2.00000 80 -11.2238 2.00000 81 -11.2197 2.00000 82 -11.2113 2.00000 83 -11.2047 2.00000 84 -11.1997 2.00000 85 -11.1649 2.00000 86 -11.1636 2.00000 87 -11.1331 2.00000 88 -11.1301 2.00000 89 -11.1215 2.00000 90 -11.1190 2.00000 91 -11.1184 2.00000 92 -11.1104 2.00000 93 -11.1023 2.00000 94 -11.1009 2.00000 95 -9.4731 2.00000 96 -9.2617 2.00000 97 -9.2184 2.00000 98 -9.0875 2.00000 99 -9.0820 2.00000 100 -8.9058 2.00000 101 -8.8746 2.00000 102 -8.6286 2.00000 103 -8.4193 2.00000 104 -8.4057 2.00000 105 -8.2700 2.00000 106 -8.2401 2.00000 107 -7.8173 2.00000 108 -7.7677 2.00000 109 -7.7491 2.00000 110 -7.7469 2.00000 111 -7.6435 2.00000 112 -7.5900 2.00000 113 -7.5867 2.00000 114 -7.5825 2.00000 115 -7.5655 2.00000 116 -7.5216 2.00000 117 -7.5008 2.00000 118 -7.4903 2.00000 119 -7.4388 2.00000 120 -7.4344 2.00000 121 -7.3920 2.00000 122 -7.3528 2.00000 123 -7.3070 2.00000 124 -7.2171 2.00000 125 -7.0112 2.00000 126 -6.9354 2.00000 127 -6.9345 2.00000 128 -6.9035 2.00000 129 -6.7684 2.00000 130 -6.7261 2.00000 131 -6.5996 2.00000 132 -6.5825 2.00000 133 -6.5644 2.00000 134 -6.4956 2.00000 135 -6.4889 2.00000 136 -6.4326 2.00000 137 -6.4300 2.00000 138 -6.4075 2.00000 139 -6.2785 2.00000 140 -6.2266 2.00000 141 -6.2134 2.00000 142 -6.1826 2.00000 143 -6.1514 2.00000 144 -6.1315 2.00000 145 -6.0286 2.00000 146 -5.9570 2.00000 147 -5.7989 2.00000 148 -5.7849 2.00000 149 -5.5841 2.00000 150 -5.5694 2.00000 151 -5.3950 2.00000 152 -5.3756 2.00000 153 -5.3152 2.00000 154 -5.2706 2.00000 155 -4.9550 2.00000 156 -4.9111 2.00000 157 -4.7961 2.00000 158 -4.7666 2.00000 159 -4.7302 2.00000 160 -4.5519 2.00000 161 -4.5370 2.00000 162 -4.5240 2.00000 163 -4.4404 2.00000 164 -4.2925 2.00000 165 -4.2629 2.00000 166 -4.2499 2.00000 167 -4.1176 2.00000 168 -4.0470 2.00000 169 -3.9487 2.00000 170 -3.7719 2.00000 171 -3.6490 2.00000 172 -3.6358 2.00000 173 -3.5851 2.00000 174 -3.5216 2.00000 175 -3.5196 2.00000 176 -3.4768 2.00000 177 -3.4487 2.00000 178 -3.4446 2.00000 179 -3.4282 2.00000 180 -3.3790 2.00000 181 -3.2917 2.00000 182 -3.2784 2.00000 183 -3.2515 2.00000 184 -3.2323 2.00000 185 -3.2270 2.00000 186 -3.1562 2.00000 187 -3.1413 2.00000 188 -3.1358 2.00000 189 -3.1078 2.00000 190 -3.1033 2.00000 191 -3.0070 2.00000 192 -3.0053 2.00000 193 -3.0002 2.00000 194 -2.9462 2.00000 195 -2.9355 2.00000 196 -2.9296 2.00000 197 -2.9071 2.00000 198 -2.9036 2.00000 199 -2.7961 2.00000 200 -2.7900 2.00000 201 -2.7260 2.00000 202 -2.6425 2.00000 203 -2.6281 2.00000 204 -2.6244 2.00000 205 -2.6043 2.00000 206 -2.6011 2.00000 207 -2.5900 2.00000 208 -2.4809 2.00000 209 -2.4564 2.00000 210 -2.4266 2.00000 211 -2.3818 2.00000 212 -2.3772 2.00000 213 -2.3395 2.00000 214 -2.2974 2.00000 215 -2.2862 2.00000 216 -2.2855 2.00000 217 -2.2604 2.00000 218 -2.2255 2.00000 219 -2.1238 2.00000 220 -2.0728 2.00000 221 -2.0623 2.00000 222 -2.0272 2.00000 223 -2.0229 2.00000 224 -1.8415 2.00000 225 -1.8138 2.00000 226 -1.8123 2.00000 227 -1.7526 2.00000 228 -1.7439 2.00000 229 -1.6585 2.00000 230 -1.6322 2.00000 231 -1.6169 2.00000 232 -1.5939 2.00000 233 -1.5635 2.00000 234 -1.5464 2.00000 235 -1.5322 2.00000 236 -1.5230 2.00000 237 -1.4750 2.00000 238 -1.4496 2.00000 239 -1.3605 2.00000 240 -1.3536 2.00000 241 -1.3310 2.00000 242 -1.3256 2.00000 243 -1.3177 2.00000 244 -1.2339 2.00000 245 -1.2158 2.00000 246 -1.1354 2.00000 247 -1.1081 2.00000 248 -1.0983 2.00000 249 -1.0637 2.00000 250 -1.0538 2.00000 251 -1.0330 2.00000 252 -1.0311 2.00000 253 -1.0077 2.00000 254 -1.0062 2.00000 255 -0.9851 2.00000 256 -0.9299 2.00000 257 -0.9228 2.00000 258 -0.9190 2.00000 259 -0.9110 2.00000 260 -0.9047 2.00000 261 -0.8537 2.00000 262 -0.8429 2.00000 263 -0.8379 2.00000 264 -0.8376 2.00000 265 -0.8141 2.00000 266 -0.7942 2.00000 267 -0.7895 2.00000 268 -0.7891 2.00000 269 -0.7493 2.00000 270 -0.7389 2.00000 271 -0.7099 2.00000 272 -0.7080 2.00000 273 -0.6937 2.00000 274 -0.6813 2.00000 275 -0.6230 2.00000 276 -0.6047 2.00000 277 -0.5719 2.00000 278 -0.5421 2.00000 279 -0.4883 2.00000 280 -0.4837 2.00000 281 5.0028 0.00000 282 5.1942 0.00000 283 5.2732 0.00000 284 6.0494 0.00000 285 6.2474 0.00000 286 6.4455 0.00000 287 6.5636 0.00000 288 6.6543 0.00000 289 6.7646 0.00000 290 6.7984 0.00000 291 7.0476 0.00000 292 7.0873 0.00000 293 7.1867 0.00000 294 7.2346 0.00000 295 7.3203 0.00000 296 7.4106 0.00000 297 7.4982 0.00000 298 7.5063 0.00000 299 7.5148 0.00000 300 7.5620 0.00000 301 7.5636 0.00000 302 7.6753 0.00000 303 7.7201 0.00000 304 7.7691 0.00000 305 7.7915 0.00000 306 7.8018 0.00000 307 7.8085 0.00000 308 7.8862 0.00000 309 7.8914 0.00000 310 7.9222 0.00000 311 7.9603 0.00000 312 7.9962 0.00000 313 8.0605 0.00000 314 8.0665 0.00000 315 8.1069 0.00000 316 8.1821 0.00000 317 8.2235 0.00000 318 8.2426 0.00000 319 8.2462 0.00000 320 8.2753 0.00000 321 8.2994 0.00000 322 8.3697 0.00000 323 8.3707 0.00000 324 8.4104 0.00000 325 8.4303 0.00000 326 8.4586 0.00000 327 8.4981 0.00000 328 8.5250 0.00000 329 8.5664 0.00000 330 8.5736 0.00000 331 8.6077 0.00000 332 8.6790 0.00000 333 8.7292 0.00000 334 8.7344 0.00000 335 8.7439 0.00000 336 8.7762 0.00000 337 8.7870 0.00000 338 8.7973 0.00000 339 8.8139 0.00000 340 8.9322 0.00000 341 8.9372 0.00000 342 8.9695 0.00000 343 8.9934 0.00000 344 9.0139 0.00000 345 9.0187 0.00000 346 9.0471 0.00000 347 9.0809 0.00000 348 9.1893 0.00000 349 9.2233 0.00000 350 9.2248 0.00000 351 9.2571 0.00000 352 9.3019 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9514 2.00000 2 -27.9514 2.00000 3 -27.7066 2.00000 4 -27.7065 2.00000 5 -27.6203 2.00000 6 -27.6203 2.00000 7 -27.6131 2.00000 8 -27.6131 2.00000 9 -23.3601 2.00000 10 -23.3492 2.00000 11 -23.2930 2.00000 12 -23.2894 2.00000 13 -23.1910 2.00000 14 -23.1837 2.00000 15 -23.1317 2.00000 16 -23.1254 2.00000 17 -20.6009 2.00000 18 -20.6000 2.00000 19 -20.3646 2.00000 20 -20.3584 2.00000 21 -19.8572 2.00000 22 -19.8511 2.00000 23 -19.7979 2.00000 24 -19.7695 2.00000 25 -19.7559 2.00000 26 -19.7160 2.00000 27 -19.6975 2.00000 28 -19.6869 2.00000 29 -19.6828 2.00000 30 -19.6704 2.00000 31 -19.6510 2.00000 32 -19.6299 2.00000 33 -19.6081 2.00000 34 -19.6073 2.00000 35 -19.5273 2.00000 36 -19.4512 2.00000 37 -19.4038 2.00000 38 -19.3495 2.00000 39 -19.2008 2.00000 40 -19.1619 2.00000 41 -19.1413 2.00000 42 -19.1297 2.00000 43 -19.1006 2.00000 44 -19.0851 2.00000 45 -19.0664 2.00000 46 -19.0620 2.00000 47 -19.0454 2.00000 48 -19.0355 2.00000 49 -19.0334 2.00000 50 -19.0327 2.00000 51 -19.0097 2.00000 52 -19.0053 2.00000 53 -18.9839 2.00000 54 -18.9315 2.00000 55 -18.9134 2.00000 56 -18.9122 2.00000 57 -18.8849 2.00000 58 -18.8840 2.00000 59 -18.8635 2.00000 60 -18.8518 2.00000 61 -18.8182 2.00000 62 -18.8147 2.00000 63 -13.4021 2.00000 64 -13.4021 2.00000 65 -12.9860 2.00000 66 -12.9827 2.00000 67 -12.9577 2.00000 68 -12.9573 2.00000 69 -12.8300 2.00000 70 -12.8281 2.00000 71 -11.4846 2.00000 72 -11.4835 2.00000 73 -11.4595 2.00000 74 -11.4578 2.00000 75 -11.4270 2.00000 76 -11.4265 2.00000 77 -11.2404 2.00000 78 -11.2360 2.00000 79 -11.2271 2.00000 80 -11.2237 2.00000 81 -11.2181 2.00000 82 -11.2115 2.00000 83 -11.2062 2.00000 84 -11.2000 2.00000 85 -11.1639 2.00000 86 -11.1635 2.00000 87 -11.1327 2.00000 88 -11.1302 2.00000 89 -11.1218 2.00000 90 -11.1198 2.00000 91 -11.1168 2.00000 92 -11.1117 2.00000 93 -11.1023 2.00000 94 -11.1002 2.00000 95 -9.3855 2.00000 96 -9.2328 2.00000 97 -9.1731 2.00000 98 -9.1485 2.00000 99 -8.9894 2.00000 100 -8.9567 2.00000 101 -8.9376 2.00000 102 -8.8036 2.00000 103 -8.4119 2.00000 104 -8.4092 2.00000 105 -8.2629 2.00000 106 -8.2562 2.00000 107 -7.7931 2.00000 108 -7.7839 2.00000 109 -7.7549 2.00000 110 -7.7513 2.00000 111 -7.6478 2.00000 112 -7.6104 2.00000 113 -7.5887 2.00000 114 -7.5624 2.00000 115 -7.5382 2.00000 116 -7.5193 2.00000 117 -7.5156 2.00000 118 -7.4680 2.00000 119 -7.4654 2.00000 120 -7.4178 2.00000 121 -7.3763 2.00000 122 -7.3153 2.00000 123 -7.3059 2.00000 124 -7.2174 2.00000 125 -7.0088 2.00000 126 -7.0074 2.00000 127 -6.8719 2.00000 128 -6.8351 2.00000 129 -6.7261 2.00000 130 -6.7211 2.00000 131 -6.6207 2.00000 132 -6.5858 2.00000 133 -6.5586 2.00000 134 -6.4934 2.00000 135 -6.4781 2.00000 136 -6.4114 2.00000 137 -6.3646 2.00000 138 -6.3491 2.00000 139 -6.3275 2.00000 140 -6.3142 2.00000 141 -6.2934 2.00000 142 -6.1788 2.00000 143 -6.1660 2.00000 144 -6.1558 2.00000 145 -5.9893 2.00000 146 -5.9868 2.00000 147 -5.8209 2.00000 148 -5.7497 2.00000 149 -5.6027 2.00000 150 -5.5837 2.00000 151 -5.4051 2.00000 152 -5.3079 2.00000 153 -5.2855 2.00000 154 -5.2744 2.00000 155 -4.9934 2.00000 156 -4.9205 2.00000 157 -4.8477 2.00000 158 -4.7255 2.00000 159 -4.6827 2.00000 160 -4.6264 2.00000 161 -4.5195 2.00000 162 -4.4750 2.00000 163 -4.4420 2.00000 164 -4.2845 2.00000 165 -4.2736 2.00000 166 -4.2263 2.00000 167 -4.1341 2.00000 168 -4.0305 2.00000 169 -3.9101 2.00000 170 -3.8690 2.00000 171 -3.6513 2.00000 172 -3.5904 2.00000 173 -3.5812 2.00000 174 -3.5712 2.00000 175 -3.5149 2.00000 176 -3.4633 2.00000 177 -3.4410 2.00000 178 -3.4340 2.00000 179 -3.4338 2.00000 180 -3.3867 2.00000 181 -3.2489 2.00000 182 -3.2233 2.00000 183 -3.2098 2.00000 184 -3.1936 2.00000 185 -3.1818 2.00000 186 -3.1547 2.00000 187 -3.1456 2.00000 188 -3.1278 2.00000 189 -3.0990 2.00000 190 -3.0924 2.00000 191 -3.0812 2.00000 192 -3.0245 2.00000 193 -3.0232 2.00000 194 -2.9817 2.00000 195 -2.9481 2.00000 196 -2.9012 2.00000 197 -2.8596 2.00000 198 -2.8562 2.00000 199 -2.8553 2.00000 200 -2.7875 2.00000 201 -2.7294 2.00000 202 -2.7021 2.00000 203 -2.6600 2.00000 204 -2.6586 2.00000 205 -2.6340 2.00000 206 -2.6007 2.00000 207 -2.5733 2.00000 208 -2.5566 2.00000 209 -2.4694 2.00000 210 -2.4612 2.00000 211 -2.4349 2.00000 212 -2.4057 2.00000 213 -2.3071 2.00000 214 -2.2759 2.00000 215 -2.2616 2.00000 216 -2.2387 2.00000 217 -2.2233 2.00000 218 -2.1802 2.00000 219 -2.0896 2.00000 220 -2.0740 2.00000 221 -2.0157 2.00000 222 -1.9996 2.00000 223 -1.8704 2.00000 224 -1.8335 2.00000 225 -1.8224 2.00000 226 -1.8067 2.00000 227 -1.8012 2.00000 228 -1.7136 2.00000 229 -1.6739 2.00000 230 -1.6626 2.00000 231 -1.6357 2.00000 232 -1.6105 2.00000 233 -1.5970 2.00000 234 -1.5840 2.00000 235 -1.5692 2.00000 236 -1.5657 2.00000 237 -1.5150 2.00000 238 -1.4744 2.00000 239 -1.3620 2.00000 240 -1.3321 2.00000 241 -1.3299 2.00000 242 -1.3220 2.00000 243 -1.2315 2.00000 244 -1.2119 2.00000 245 -1.1664 2.00000 246 -1.1302 2.00000 247 -1.1261 2.00000 248 -1.1178 2.00000 249 -1.0935 2.00000 250 -1.0555 2.00000 251 -1.0425 2.00000 252 -1.0403 2.00000 253 -1.0025 2.00000 254 -0.9890 2.00000 255 -0.9751 2.00000 256 -0.9684 2.00000 257 -0.9401 2.00000 258 -0.9152 2.00000 259 -0.9125 2.00000 260 -0.9066 2.00000 261 -0.8842 2.00000 262 -0.8397 2.00000 263 -0.8297 2.00000 264 -0.8247 2.00000 265 -0.8191 2.00000 266 -0.8151 2.00000 267 -0.7950 2.00000 268 -0.7899 2.00000 269 -0.7618 2.00000 270 -0.7588 2.00000 271 -0.7566 2.00000 272 -0.7318 2.00000 273 -0.7015 2.00000 274 -0.6478 2.00000 275 -0.6082 2.00000 276 -0.5796 2.00000 277 -0.5734 2.00000 278 -0.5685 2.00000 279 -0.4920 2.00000 280 -0.4716 2.00000 281 5.0729 0.00000 282 5.2025 0.00000 283 5.9208 0.00000 284 6.0308 0.00000 285 6.1005 0.00000 286 6.1782 0.00000 287 6.5921 0.00000 288 6.6488 0.00000 289 6.7322 0.00000 290 6.9044 0.00000 291 6.9233 0.00000 292 7.0028 0.00000 293 7.0318 0.00000 294 7.0687 0.00000 295 7.2821 0.00000 296 7.3069 0.00000 297 7.3391 0.00000 298 7.4899 0.00000 299 7.4990 0.00000 300 7.5348 0.00000 301 7.5606 0.00000 302 7.6030 0.00000 303 7.6666 0.00000 304 7.7324 0.00000 305 7.7574 0.00000 306 7.7583 0.00000 307 7.8567 0.00000 308 7.8798 0.00000 309 7.9616 0.00000 310 7.9880 0.00000 311 8.0127 0.00000 312 8.0196 0.00000 313 8.0664 0.00000 314 8.0801 0.00000 315 8.0893 0.00000 316 8.1346 0.00000 317 8.1383 0.00000 318 8.1858 0.00000 319 8.2540 0.00000 320 8.3350 0.00000 321 8.3498 0.00000 322 8.3683 0.00000 323 8.4075 0.00000 324 8.4495 0.00000 325 8.5145 0.00000 326 8.5234 0.00000 327 8.5477 0.00000 328 8.5495 0.00000 329 8.5741 0.00000 330 8.6621 0.00000 331 8.6696 0.00000 332 8.6831 0.00000 333 8.7169 0.00000 334 8.7397 0.00000 335 8.8219 0.00000 336 8.8295 0.00000 337 8.8482 0.00000 338 8.8835 0.00000 339 8.9150 0.00000 340 8.9266 0.00000 341 8.9715 0.00000 342 8.9745 0.00000 343 8.9965 0.00000 344 9.0814 0.00000 345 9.0922 0.00000 346 9.1196 0.00000 347 9.1319 0.00000 348 9.1548 0.00000 349 9.1821 0.00000 350 9.2250 0.00000 351 9.2894 0.00000 352 9.3008 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9514 2.00000 2 -27.9514 2.00000 3 -27.7065 2.00000 4 -27.7065 2.00000 5 -27.6203 2.00000 6 -27.6203 2.00000 7 -27.6131 2.00000 8 -27.6131 2.00000 9 -23.3593 2.00000 10 -23.3502 2.00000 11 -23.2941 2.00000 12 -23.2884 2.00000 13 -23.1917 2.00000 14 -23.1831 2.00000 15 -23.1311 2.00000 16 -23.1261 2.00000 17 -20.6012 2.00000 18 -20.6001 2.00000 19 -20.3648 2.00000 20 -20.3586 2.00000 21 -19.8568 2.00000 22 -19.8543 2.00000 23 -19.7881 2.00000 24 -19.7710 2.00000 25 -19.7597 2.00000 26 -19.7170 2.00000 27 -19.7049 2.00000 28 -19.6845 2.00000 29 -19.6842 2.00000 30 -19.6636 2.00000 31 -19.6487 2.00000 32 -19.6381 2.00000 33 -19.6077 2.00000 34 -19.6055 2.00000 35 -19.5251 2.00000 36 -19.4520 2.00000 37 -19.4048 2.00000 38 -19.3484 2.00000 39 -19.2007 2.00000 40 -19.1678 2.00000 41 -19.1437 2.00000 42 -19.1249 2.00000 43 -19.0985 2.00000 44 -19.0827 2.00000 45 -19.0641 2.00000 46 -19.0629 2.00000 47 -19.0437 2.00000 48 -19.0410 2.00000 49 -19.0336 2.00000 50 -19.0324 2.00000 51 -19.0118 2.00000 52 -19.0047 2.00000 53 -18.9826 2.00000 54 -18.9318 2.00000 55 -18.9133 2.00000 56 -18.9120 2.00000 57 -18.8852 2.00000 58 -18.8842 2.00000 59 -18.8612 2.00000 60 -18.8543 2.00000 61 -18.8192 2.00000 62 -18.8138 2.00000 63 -13.4024 2.00000 64 -13.4018 2.00000 65 -12.9849 2.00000 66 -12.9839 2.00000 67 -12.9575 2.00000 68 -12.9574 2.00000 69 -12.8292 2.00000 70 -12.8288 2.00000 71 -11.4844 2.00000 72 -11.4839 2.00000 73 -11.4592 2.00000 74 -11.4581 2.00000 75 -11.4269 2.00000 76 -11.4265 2.00000 77 -11.2382 2.00000 78 -11.2381 2.00000 79 -11.2274 2.00000 80 -11.2269 2.00000 81 -11.2127 2.00000 82 -11.2118 2.00000 83 -11.2051 2.00000 84 -11.2038 2.00000 85 -11.1636 2.00000 86 -11.1634 2.00000 87 -11.1318 2.00000 88 -11.1316 2.00000 89 -11.1209 2.00000 90 -11.1206 2.00000 91 -11.1146 2.00000 92 -11.1144 2.00000 93 -11.1011 2.00000 94 -11.1008 2.00000 95 -9.3899 2.00000 96 -9.2092 2.00000 97 -9.1746 2.00000 98 -9.1554 2.00000 99 -8.9800 2.00000 100 -8.9611 2.00000 101 -8.9607 2.00000 102 -8.7958 2.00000 103 -8.4121 2.00000 104 -8.4099 2.00000 105 -8.2625 2.00000 106 -8.2545 2.00000 107 -7.7935 2.00000 108 -7.7797 2.00000 109 -7.7531 2.00000 110 -7.7506 2.00000 111 -7.6459 2.00000 112 -7.6306 2.00000 113 -7.5862 2.00000 114 -7.5588 2.00000 115 -7.5492 2.00000 116 -7.5065 2.00000 117 -7.4950 2.00000 118 -7.4872 2.00000 119 -7.4355 2.00000 120 -7.4342 2.00000 121 -7.3840 2.00000 122 -7.3198 2.00000 123 -7.3150 2.00000 124 -7.2054 2.00000 125 -7.0522 2.00000 126 -6.9914 2.00000 127 -6.8653 2.00000 128 -6.8406 2.00000 129 -6.7068 2.00000 130 -6.6608 2.00000 131 -6.6391 2.00000 132 -6.6384 2.00000 133 -6.5243 2.00000 134 -6.5158 2.00000 135 -6.4887 2.00000 136 -6.4223 2.00000 137 -6.3538 2.00000 138 -6.3512 2.00000 139 -6.3441 2.00000 140 -6.3017 2.00000 141 -6.2489 2.00000 142 -6.1882 2.00000 143 -6.1783 2.00000 144 -6.1653 2.00000 145 -6.0061 2.00000 146 -5.9699 2.00000 147 -5.7990 2.00000 148 -5.7694 2.00000 149 -5.6017 2.00000 150 -5.5654 2.00000 151 -5.4049 2.00000 152 -5.3093 2.00000 153 -5.3024 2.00000 154 -5.2792 2.00000 155 -4.9602 2.00000 156 -4.9597 2.00000 157 -4.8119 2.00000 158 -4.7569 2.00000 159 -4.6963 2.00000 160 -4.5777 2.00000 161 -4.5165 2.00000 162 -4.4970 2.00000 163 -4.4540 2.00000 164 -4.2945 2.00000 165 -4.2526 2.00000 166 -4.2485 2.00000 167 -4.1321 2.00000 168 -4.0346 2.00000 169 -3.9018 2.00000 170 -3.8725 2.00000 171 -3.6530 2.00000 172 -3.6150 2.00000 173 -3.6021 2.00000 174 -3.5066 2.00000 175 -3.4996 2.00000 176 -3.4976 2.00000 177 -3.4400 2.00000 178 -3.4391 2.00000 179 -3.4294 2.00000 180 -3.3877 2.00000 181 -3.2515 2.00000 182 -3.2147 2.00000 183 -3.1986 2.00000 184 -3.1880 2.00000 185 -3.1608 2.00000 186 -3.1459 2.00000 187 -3.1412 2.00000 188 -3.1340 2.00000 189 -3.1104 2.00000 190 -3.1044 2.00000 191 -3.0991 2.00000 192 -3.0486 2.00000 193 -3.0429 2.00000 194 -2.9444 2.00000 195 -2.9079 2.00000 196 -2.9027 2.00000 197 -2.8764 2.00000 198 -2.8516 2.00000 199 -2.8133 2.00000 200 -2.7892 2.00000 201 -2.7235 2.00000 202 -2.7208 2.00000 203 -2.6975 2.00000 204 -2.6774 2.00000 205 -2.6266 2.00000 206 -2.6133 2.00000 207 -2.5856 2.00000 208 -2.5843 2.00000 209 -2.4408 2.00000 210 -2.4223 2.00000 211 -2.4217 2.00000 212 -2.3637 2.00000 213 -2.3108 2.00000 214 -2.3009 2.00000 215 -2.2779 2.00000 216 -2.2484 2.00000 217 -2.2116 2.00000 218 -2.2057 2.00000 219 -2.0872 2.00000 220 -2.0719 2.00000 221 -2.0178 2.00000 222 -1.9971 2.00000 223 -1.8764 2.00000 224 -1.8340 2.00000 225 -1.8272 2.00000 226 -1.8192 2.00000 227 -1.7972 2.00000 228 -1.7135 2.00000 229 -1.6810 2.00000 230 -1.6603 2.00000 231 -1.6260 2.00000 232 -1.6036 2.00000 233 -1.6026 2.00000 234 -1.5785 2.00000 235 -1.5654 2.00000 236 -1.5611 2.00000 237 -1.5007 2.00000 238 -1.4961 2.00000 239 -1.3467 2.00000 240 -1.3406 2.00000 241 -1.3385 2.00000 242 -1.3271 2.00000 243 -1.2301 2.00000 244 -1.2224 2.00000 245 -1.1989 2.00000 246 -1.1327 2.00000 247 -1.0961 2.00000 248 -1.0934 2.00000 249 -1.0735 2.00000 250 -1.0731 2.00000 251 -1.0531 2.00000 252 -1.0424 2.00000 253 -1.0116 2.00000 254 -0.9995 2.00000 255 -0.9554 2.00000 256 -0.9487 2.00000 257 -0.9410 2.00000 258 -0.9285 2.00000 259 -0.9049 2.00000 260 -0.8890 2.00000 261 -0.8711 2.00000 262 -0.8567 2.00000 263 -0.8416 2.00000 264 -0.8269 2.00000 265 -0.8184 2.00000 266 -0.8111 2.00000 267 -0.8005 2.00000 268 -0.7819 2.00000 269 -0.7633 2.00000 270 -0.7548 2.00000 271 -0.7425 2.00000 272 -0.7401 2.00000 273 -0.6924 2.00000 274 -0.6844 2.00000 275 -0.6316 2.00000 276 -0.5836 2.00000 277 -0.5665 2.00000 278 -0.5349 2.00000 279 -0.4955 2.00000 280 -0.4834 2.00000 281 5.2069 0.00000 282 5.3503 0.00000 283 5.6541 0.00000 284 5.7169 0.00000 285 6.2959 0.00000 286 6.3243 0.00000 287 6.4103 0.00000 288 6.5084 0.00000 289 6.7694 0.00000 290 6.8322 0.00000 291 6.9112 0.00000 292 7.0981 0.00000 293 7.1383 0.00000 294 7.2594 0.00000 295 7.2885 0.00000 296 7.3439 0.00000 297 7.3555 0.00000 298 7.4148 0.00000 299 7.4487 0.00000 300 7.5706 0.00000 301 7.5752 0.00000 302 7.5934 0.00000 303 7.6779 0.00000 304 7.7734 0.00000 305 7.7939 0.00000 306 7.8306 0.00000 307 7.8655 0.00000 308 7.9343 0.00000 309 7.9449 0.00000 310 7.9581 0.00000 311 7.9916 0.00000 312 8.0426 0.00000 313 8.0659 0.00000 314 8.0887 0.00000 315 8.0998 0.00000 316 8.1362 0.00000 317 8.1393 0.00000 318 8.1804 0.00000 319 8.2162 0.00000 320 8.2522 0.00000 321 8.2824 0.00000 322 8.3133 0.00000 323 8.3717 0.00000 324 8.4647 0.00000 325 8.4759 0.00000 326 8.4778 0.00000 327 8.5197 0.00000 328 8.5585 0.00000 329 8.6329 0.00000 330 8.6379 0.00000 331 8.6743 0.00000 332 8.6972 0.00000 333 8.7289 0.00000 334 8.7878 0.00000 335 8.7893 0.00000 336 8.8197 0.00000 337 8.8228 0.00000 338 8.8441 0.00000 339 8.8829 0.00000 340 8.9224 0.00000 341 9.0040 0.00000 342 9.0219 0.00000 343 9.0443 0.00000 344 9.0633 0.00000 345 9.0736 0.00000 346 9.1137 0.00000 347 9.1629 0.00000 348 9.1803 0.00000 349 9.2086 0.00000 350 9.2562 0.00000 351 9.2912 0.00000 352 9.3025 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9514 2.00000 2 -27.9514 2.00000 3 -27.7066 2.00000 4 -27.7065 2.00000 5 -27.6203 2.00000 6 -27.6203 2.00000 7 -27.6131 2.00000 8 -27.6131 2.00000 9 -23.3583 2.00000 10 -23.3511 2.00000 11 -23.2951 2.00000 12 -23.2875 2.00000 13 -23.1923 2.00000 14 -23.1824 2.00000 15 -23.1305 2.00000 16 -23.1268 2.00000 17 -20.6011 2.00000 18 -20.6000 2.00000 19 -20.3647 2.00000 20 -20.3586 2.00000 21 -19.8594 2.00000 22 -19.8534 2.00000 23 -19.7733 2.00000 24 -19.7723 2.00000 25 -19.7692 2.00000 26 -19.7150 2.00000 27 -19.7145 2.00000 28 -19.6879 2.00000 29 -19.6823 2.00000 30 -19.6583 2.00000 31 -19.6443 2.00000 32 -19.6407 2.00000 33 -19.6075 2.00000 34 -19.6042 2.00000 35 -19.5266 2.00000 36 -19.4534 2.00000 37 -19.4052 2.00000 38 -19.3465 2.00000 39 -19.2004 2.00000 40 -19.1722 2.00000 41 -19.1480 2.00000 42 -19.1172 2.00000 43 -19.0964 2.00000 44 -19.0835 2.00000 45 -19.0625 2.00000 46 -19.0613 2.00000 47 -19.0481 2.00000 48 -19.0395 2.00000 49 -19.0335 2.00000 50 -19.0310 2.00000 51 -19.0169 2.00000 52 -19.0025 2.00000 53 -18.9825 2.00000 54 -18.9318 2.00000 55 -18.9145 2.00000 56 -18.9121 2.00000 57 -18.8851 2.00000 58 -18.8838 2.00000 59 -18.8582 2.00000 60 -18.8568 2.00000 61 -18.8202 2.00000 62 -18.8130 2.00000 63 -13.4028 2.00000 64 -13.4014 2.00000 65 -12.9849 2.00000 66 -12.9840 2.00000 67 -12.9582 2.00000 68 -12.9564 2.00000 69 -12.8302 2.00000 70 -12.8276 2.00000 71 -11.4844 2.00000 72 -11.4841 2.00000 73 -11.4606 2.00000 74 -11.4567 2.00000 75 -11.4268 2.00000 76 -11.4266 2.00000 77 -11.2400 2.00000 78 -11.2359 2.00000 79 -11.2265 2.00000 80 -11.2243 2.00000 81 -11.2194 2.00000 82 -11.2113 2.00000 83 -11.2057 2.00000 84 -11.2009 2.00000 85 -11.1647 2.00000 86 -11.1634 2.00000 87 -11.1330 2.00000 88 -11.1298 2.00000 89 -11.1231 2.00000 90 -11.1189 2.00000 91 -11.1174 2.00000 92 -11.1111 2.00000 93 -11.1023 2.00000 94 -11.0998 2.00000 95 -9.3933 2.00000 96 -9.1995 2.00000 97 -9.1590 2.00000 98 -9.1454 2.00000 99 -9.0377 2.00000 100 -8.9733 2.00000 101 -8.9273 2.00000 102 -8.7893 2.00000 103 -8.4132 2.00000 104 -8.4112 2.00000 105 -8.2619 2.00000 106 -8.2533 2.00000 107 -7.7926 2.00000 108 -7.7600 2.00000 109 -7.7598 2.00000 110 -7.7432 2.00000 111 -7.6446 2.00000 112 -7.6445 2.00000 113 -7.5881 2.00000 114 -7.5731 2.00000 115 -7.5539 2.00000 116 -7.5124 2.00000 117 -7.5074 2.00000 118 -7.4474 2.00000 119 -7.4438 2.00000 120 -7.4095 2.00000 121 -7.4088 2.00000 122 -7.3507 2.00000 123 -7.3069 2.00000 124 -7.2072 2.00000 125 -7.0336 2.00000 126 -6.9785 2.00000 127 -6.8368 2.00000 128 -6.8126 2.00000 129 -6.7412 2.00000 130 -6.7388 2.00000 131 -6.6430 2.00000 132 -6.5784 2.00000 133 -6.5598 2.00000 134 -6.5189 2.00000 135 -6.4814 2.00000 136 -6.4156 2.00000 137 -6.3595 2.00000 138 -6.3366 2.00000 139 -6.3326 2.00000 140 -6.2985 2.00000 141 -6.2358 2.00000 142 -6.2280 2.00000 143 -6.1650 2.00000 144 -6.1577 2.00000 145 -6.0269 2.00000 146 -5.9448 2.00000 147 -5.7906 2.00000 148 -5.7844 2.00000 149 -5.5997 2.00000 150 -5.5500 2.00000 151 -5.4049 2.00000 152 -5.3405 2.00000 153 -5.3076 2.00000 154 -5.2535 2.00000 155 -4.9842 2.00000 156 -4.9417 2.00000 157 -4.8110 2.00000 158 -4.7556 2.00000 159 -4.7089 2.00000 160 -4.5417 2.00000 161 -4.5123 2.00000 162 -4.5043 2.00000 163 -4.4729 2.00000 164 -4.3038 2.00000 165 -4.2875 2.00000 166 -4.2211 2.00000 167 -4.1471 2.00000 168 -4.0246 2.00000 169 -3.8922 2.00000 170 -3.8655 2.00000 171 -3.6680 2.00000 172 -3.6574 2.00000 173 -3.5442 2.00000 174 -3.5069 2.00000 175 -3.5014 2.00000 176 -3.4927 2.00000 177 -3.4522 2.00000 178 -3.4457 2.00000 179 -3.4325 2.00000 180 -3.3958 2.00000 181 -3.2223 2.00000 182 -3.2026 2.00000 183 -3.2012 2.00000 184 -3.1950 2.00000 185 -3.1680 2.00000 186 -3.1447 2.00000 187 -3.1264 2.00000 188 -3.1042 2.00000 189 -3.1020 2.00000 190 -3.0907 2.00000 191 -3.0704 2.00000 192 -3.0474 2.00000 193 -3.0461 2.00000 194 -3.0094 2.00000 195 -2.9733 2.00000 196 -2.9025 2.00000 197 -2.8668 2.00000 198 -2.8291 2.00000 199 -2.7965 2.00000 200 -2.7941 2.00000 201 -2.7073 2.00000 202 -2.7029 2.00000 203 -2.6864 2.00000 204 -2.6709 2.00000 205 -2.6662 2.00000 206 -2.5985 2.00000 207 -2.5830 2.00000 208 -2.5642 2.00000 209 -2.4757 2.00000 210 -2.4375 2.00000 211 -2.4307 2.00000 212 -2.3729 2.00000 213 -2.3246 2.00000 214 -2.2859 2.00000 215 -2.2598 2.00000 216 -2.2416 2.00000 217 -2.2154 2.00000 218 -2.1995 2.00000 219 -2.0936 2.00000 220 -2.0686 2.00000 221 -2.0275 2.00000 222 -1.9990 2.00000 223 -1.8728 2.00000 224 -1.8430 2.00000 225 -1.8335 2.00000 226 -1.8226 2.00000 227 -1.7957 2.00000 228 -1.7037 2.00000 229 -1.6762 2.00000 230 -1.6719 2.00000 231 -1.6151 2.00000 232 -1.6121 2.00000 233 -1.5840 2.00000 234 -1.5703 2.00000 235 -1.5685 2.00000 236 -1.5652 2.00000 237 -1.5177 2.00000 238 -1.4784 2.00000 239 -1.3588 2.00000 240 -1.3476 2.00000 241 -1.3405 2.00000 242 -1.3257 2.00000 243 -1.2607 2.00000 244 -1.2451 2.00000 245 -1.1670 2.00000 246 -1.1301 2.00000 247 -1.0955 2.00000 248 -1.0878 2.00000 249 -1.0791 2.00000 250 -1.0446 2.00000 251 -1.0409 2.00000 252 -1.0391 2.00000 253 -1.0148 2.00000 254 -0.9925 2.00000 255 -0.9584 2.00000 256 -0.9488 2.00000 257 -0.9410 2.00000 258 -0.9181 2.00000 259 -0.9091 2.00000 260 -0.8890 2.00000 261 -0.8829 2.00000 262 -0.8496 2.00000 263 -0.8445 2.00000 264 -0.8322 2.00000 265 -0.8152 2.00000 266 -0.8086 2.00000 267 -0.8052 2.00000 268 -0.8042 2.00000 269 -0.7670 2.00000 270 -0.7470 2.00000 271 -0.7427 2.00000 272 -0.7239 2.00000 273 -0.6937 2.00000 274 -0.6855 2.00000 275 -0.6453 2.00000 276 -0.5981 2.00000 277 -0.5594 2.00000 278 -0.5343 2.00000 279 -0.4874 2.00000 280 -0.4799 2.00000 281 5.2867 0.00000 282 5.3889 0.00000 283 5.7291 0.00000 284 5.8441 0.00000 285 5.8710 0.00000 286 6.1259 0.00000 287 6.4583 0.00000 288 6.5857 0.00000 289 6.6473 0.00000 290 6.8287 0.00000 291 7.0764 0.00000 292 7.1191 0.00000 293 7.1857 0.00000 294 7.2607 0.00000 295 7.2883 0.00000 296 7.2991 0.00000 297 7.4291 0.00000 298 7.4464 0.00000 299 7.4919 0.00000 300 7.5199 0.00000 301 7.6357 0.00000 302 7.7004 0.00000 303 7.7469 0.00000 304 7.7662 0.00000 305 7.7819 0.00000 306 7.8733 0.00000 307 7.8809 0.00000 308 7.9107 0.00000 309 7.9237 0.00000 310 7.9725 0.00000 311 8.0079 0.00000 312 8.0392 0.00000 313 8.0678 0.00000 314 8.0741 0.00000 315 8.0930 0.00000 316 8.1615 0.00000 317 8.1698 0.00000 318 8.1704 0.00000 319 8.2168 0.00000 320 8.2359 0.00000 321 8.2460 0.00000 322 8.2917 0.00000 323 8.2981 0.00000 324 8.3219 0.00000 325 8.4266 0.00000 326 8.5337 0.00000 327 8.5404 0.00000 328 8.6106 0.00000 329 8.6186 0.00000 330 8.6476 0.00000 331 8.6917 0.00000 332 8.7090 0.00000 333 8.7338 0.00000 334 8.7441 0.00000 335 8.7681 0.00000 336 8.7846 0.00000 337 8.7992 0.00000 338 8.8196 0.00000 339 8.8453 0.00000 340 8.9986 0.00000 341 9.0013 0.00000 342 9.0100 0.00000 343 9.0419 0.00000 344 9.0665 0.00000 345 9.1208 0.00000 346 9.1623 0.00000 347 9.1827 0.00000 348 9.1883 0.00000 349 9.2164 0.00000 350 9.2168 0.00000 351 9.3205 0.00000 352 9.3362 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.727 0.161 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.161 -2.167 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.716 -0.000 -0.000 -16.471 -0.000 -0.000 -0.000 -0.001 -0.000 -16.719 0.002 -0.000 -16.474 0.002 -0.002 -0.003 -0.000 0.002 -16.718 -0.000 0.002 -16.472 -0.000 -0.000 -16.471 -0.000 -0.000 -16.222 -0.000 -0.000 -0.000 -0.001 -0.000 -16.474 0.002 -0.000 -16.224 0.002 -0.002 -0.003 -0.000 0.002 -16.472 -0.000 0.002 -16.223 -0.000 -0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.002 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.000 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.009 -0.050 0.000 0.009 0.051 0.000 0.000 0.001 -0.001 0.000 -0.006 0.229 0.000 0.055 0.089 0.000 -0.049 -0.061 0.000 0.000 0.002 0.001 0.000 0.000 0.000 3.391 0.000 0.000 -1.369 0.000 0.000 0.046 0.009 0.000 0.000 0.000 -0.009 0.055 0.000 3.326 0.071 0.000 -1.332 -0.051 0.000 0.000 0.029 -0.011 -0.012 -0.050 0.089 0.000 0.071 3.356 0.000 -0.051 -1.345 0.000 0.000 -0.034 -0.020 0.008 0.000 0.000 -1.369 0.000 0.000 1.357 0.000 0.000 -0.035 -0.009 0.000 0.000 0.000 0.009 -0.049 0.000 -1.332 -0.051 0.000 1.349 0.031 0.000 0.000 -0.024 0.015 0.010 0.051 -0.061 0.000 -0.051 -1.345 0.000 0.031 1.345 0.000 0.000 0.027 0.018 -0.003 0.000 0.000 0.046 0.000 0.000 -0.035 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.029 -0.034 0.000 -0.024 0.027 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.011 -0.020 0.000 0.015 0.018 0.000 0.000 0.002 0.003 -0.000 0.000 0.000 0.000 -0.012 0.008 0.000 0.010 -0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2970664 Edisp (eV): -12.29886 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1150.76392 1150.76392 1150.76392 Ewald -5176.29593 -7826.63981 -7981.73150 0.00000 -0.00000 315.85768 Hartree 5821.40993 4081.79440 4155.98975 0.00000 -0.00001 265.62719 E(xc) -2508.26583 -2513.81567 -2513.89211 0.00015 0.00001 0.59499 Local -8847.69924 -4681.85602 -4598.02371 0.00175 0.00004 -590.65276 n-local -687.65675 -694.07386 -699.12712 -0.01299 -0.00077 -0.60108 augment 153.15524 166.71146 165.37107 -0.00078 -0.00005 1.39008 Kinetic 10109.16139 10328.58733 10335.21021 0.06033 0.00556 7.55981 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.96285 -13.09963 -14.04551 -0.00000 0.00000 0.15469 ------------------------------------------------------------------------------------- Total 1.60987 -1.62789 0.51501 0.00000 0.00000 -0.06940 in kB 1.71895 -1.73819 0.54991 0.00000 0.00000 -0.07410 external pressure = 0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1500.51 direct lattice vectors reciprocal lattice vectors 19.425219597 0.000000000 -0.001434877 0.051479793 -0.060643188 0.004384794 9.712609799 8.244949179 -0.000717439 0.000000000 0.121286375 0.000000000 -0.797994856 0.000000000 9.368881020 0.000007884 0.000000000 0.106737004 length of vectors 19.425219650 12.740250256 9.402804229 0.079668010 0.121286375 0.106737004 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.145E+03 0.822E-05 0.532E+02 0.144E+03 0.146E-10 -.534E+02 0.122E+01 0.000E+00 0.261E+00 0.118E-01 -.104E-05 -.144E-02 0.145E+03 -.822E-05 -.532E+02 -.144E+03 -.830E-11 0.534E+02 -.122E+01 0.000E+00 -.261E+00 -.118E-01 0.104E-05 0.144E-02 -.143E+03 -.683E-05 0.664E+02 0.142E+03 -.486E-11 -.664E+02 0.104E+01 0.000E+00 -.217E-01 -.123E-02 0.563E-06 -.944E-02 0.143E+03 0.683E-05 -.664E+02 -.142E+03 0.491E-11 0.664E+02 -.104E+01 0.000E+00 0.217E-01 0.123E-02 -.563E-06 0.944E-02 -.334E+02 -.798E+02 -.655E+02 0.328E+02 0.792E+02 0.659E+02 0.568E+00 0.638E+00 -.253E+00 0.528E-02 -.849E-04 -.992E-03 0.334E+02 -.798E+02 0.655E+02 -.328E+02 0.792E+02 -.659E+02 -.568E+00 0.638E+00 0.253E+00 -.528E-02 -.846E-04 0.992E-03 0.334E+02 0.798E+02 0.655E+02 -.328E+02 -.792E+02 -.659E+02 -.568E+00 -.638E+00 0.253E+00 -.528E-02 0.849E-04 0.992E-03 -.334E+02 0.798E+02 -.655E+02 0.328E+02 -.792E+02 0.659E+02 0.568E+00 -.638E+00 -.253E+00 0.528E-02 0.846E-04 -.992E-03 -.590E-13 -.569E-13 -.294E-11 0.380E-12 0.215E-12 -.394E-13 -.388E-24 0.000E+00 0.414E-24 -.970E-13 0.114E-12 0.473E-12 0.391E-14 0.164E-13 0.137E-13 0.487E-12 0.381E-12 -.315E-12 0.292E-23 0.000E+00 0.000E+00 0.135E-12 0.405E-12 0.820E-12 -.588E-13 -.123E-13 -.132E-13 -.195E-12 0.466E-13 -.827E-13 0.310E-24 0.000E+00 0.000E+00 0.188E-12 -.205E-12 -.932E-12 -.742E-12 -.295E-12 0.214E-11 -.256E-11 -.378E-11 -.421E-11 0.517E-24 0.000E+00 0.000E+00 -.129E-12 0.358E-13 0.930E-12 0.150E+01 0.267E+01 -.229E+00 -.167E+01 -.235E+01 0.222E-01 0.193E+00 -.303E+00 0.196E+00 -.925E-04 -.488E-03 0.133E-02 -.150E+01 0.267E+01 0.229E+00 0.167E+01 -.235E+01 -.222E-01 -.193E+00 -.303E+00 -.196E+00 0.928E-04 -.488E-03 -.133E-02 -.150E+01 -.267E+01 0.229E+00 0.167E+01 0.235E+01 -.222E-01 -.193E+00 0.303E+00 -.196E+00 0.925E-04 0.488E-03 -.133E-02 0.150E+01 -.267E+01 -.229E+00 -.167E+01 0.235E+01 0.222E-01 0.193E+00 0.303E+00 0.196E+00 -.928E-04 0.488E-03 0.133E-02 -.510E+02 0.190E+01 -.318E+01 0.498E+02 -.344E+01 0.265E+01 0.104E+01 0.147E+01 0.685E+00 0.238E-02 -.269E-02 -.350E-02 0.510E+02 0.190E+01 0.318E+01 -.498E+02 -.344E+01 -.265E+01 -.104E+01 0.147E+01 -.685E+00 -.238E-02 -.269E-02 0.350E-02 0.510E+02 -.190E+01 0.318E+01 -.498E+02 0.344E+01 -.265E+01 -.104E+01 -.147E+01 -.685E+00 -.238E-02 0.269E-02 0.350E-02 -.510E+02 -.190E+01 -.318E+01 0.498E+02 0.344E+01 0.265E+01 0.104E+01 -.147E+01 0.685E+00 0.238E-02 0.269E-02 -.350E-02 0.528E+02 0.708E+00 0.373E+01 -.552E+02 0.307E+00 -.286E+01 0.235E+01 -.749E+00 -.808E+00 -.492E-02 -.849E-02 0.360E-02 -.528E+02 0.708E+00 -.373E+01 0.552E+02 0.307E+00 0.286E+01 -.235E+01 -.749E+00 0.808E+00 0.492E-02 -.849E-02 -.360E-02 -.528E+02 -.708E+00 -.373E+01 0.552E+02 -.307E+00 0.286E+01 -.235E+01 0.749E+00 0.808E+00 0.492E-02 0.849E-02 -.360E-02 0.528E+02 -.708E+00 0.373E+01 -.552E+02 -.307E+00 -.286E+01 0.235E+01 0.749E+00 -.808E+00 -.492E-02 0.849E-02 0.360E-02 0.355E+01 -.164E-05 -.541E+02 -.383E+01 -.141E-11 0.543E+02 0.299E+00 0.000E+00 -.267E+00 -.276E-02 0.516E-06 0.282E-02 -.355E+01 0.164E-05 0.541E+02 0.383E+01 0.978E-12 -.543E+02 -.299E+00 0.000E+00 0.267E+00 0.276E-02 -.516E-06 -.282E-02 0.286E+01 -.102E-05 0.713E+02 -.301E+01 -.108E-10 -.718E+02 0.198E+00 0.000E+00 0.568E+00 0.301E-02 0.418E-06 -.765E-03 -.286E+01 0.102E-05 -.713E+02 0.301E+01 0.392E-11 0.718E+02 -.198E+00 0.000E+00 -.568E+00 -.301E-02 -.418E-06 0.765E-03 0.121E+02 -.745E+02 0.345E+02 -.123E+02 0.747E+02 -.349E+02 0.169E+00 -.180E+00 0.388E+00 0.526E-02 0.191E-02 0.590E-02 -.121E+02 -.745E+02 -.345E+02 0.123E+02 0.747E+02 0.349E+02 -.169E+00 -.180E+00 -.388E+00 -.526E-02 0.191E-02 -.590E-02 -.121E+02 0.745E+02 -.345E+02 0.123E+02 -.747E+02 0.349E+02 -.169E+00 0.180E+00 -.388E+00 -.526E-02 -.191E-02 -.590E-02 0.121E+02 0.745E+02 0.345E+02 -.123E+02 -.747E+02 -.349E+02 0.169E+00 0.180E+00 0.388E+00 0.526E-02 -.191E-02 0.590E-02 0.174E+02 -.194E+03 0.115E+03 -.280E+02 0.228E+03 -.136E+03 0.107E+02 -.340E+02 0.217E+02 0.480E-02 -.564E-02 -.192E-02 -.174E+02 -.194E+03 -.115E+03 0.280E+02 0.228E+03 0.136E+03 -.107E+02 -.340E+02 -.217E+02 -.480E-02 -.564E-02 0.192E-02 -.174E+02 0.194E+03 -.115E+03 0.280E+02 -.228E+03 0.136E+03 -.107E+02 0.340E+02 -.217E+02 -.480E-02 0.564E-02 0.192E-02 0.174E+02 0.194E+03 0.115E+03 -.280E+02 -.228E+03 -.136E+03 0.107E+02 0.340E+02 0.217E+02 0.480E-02 0.564E-02 -.192E-02 0.123E+02 0.203E+03 0.119E+03 -.216E+02 -.238E+03 -.143E+03 0.931E+01 0.347E+02 0.247E+02 0.365E-02 0.183E-04 0.709E-02 -.123E+02 0.203E+03 -.119E+03 0.216E+02 -.238E+03 0.143E+03 -.931E+01 0.347E+02 -.247E+02 -.365E-02 0.181E-04 -.709E-02 -.123E+02 -.203E+03 -.119E+03 0.216E+02 0.238E+03 0.143E+03 -.931E+01 -.347E+02 -.247E+02 -.365E-02 -.183E-04 -.709E-02 0.123E+02 -.203E+03 0.119E+03 -.216E+02 0.238E+03 -.143E+03 0.931E+01 -.347E+02 0.247E+02 0.365E-02 -.181E-04 0.709E-02 0.295E+02 0.271E+02 -.220E+03 -.422E+02 -.306E+02 0.259E+03 0.129E+02 0.350E+01 -.392E+02 -.407E-03 0.802E-03 -.602E-02 -.295E+02 0.271E+02 0.220E+03 0.422E+02 -.306E+02 -.259E+03 -.129E+02 0.350E+01 0.392E+02 0.408E-03 0.803E-03 0.601E-02 -.295E+02 -.271E+02 0.220E+03 0.422E+02 0.306E+02 -.259E+03 -.129E+02 -.350E+01 0.392E+02 0.407E-03 -.802E-03 0.602E-02 0.295E+02 -.271E+02 -.220E+03 -.422E+02 0.306E+02 0.259E+03 0.129E+02 -.350E+01 -.392E+02 -.408E-03 -.803E-03 -.601E-02 -.954E+01 -.202E+03 0.890E+02 0.196E+01 0.238E+03 -.105E+03 0.764E+01 -.360E+02 0.161E+02 0.427E-02 -.253E-02 -.510E-03 0.954E+01 -.202E+03 -.890E+02 -.196E+01 0.238E+03 0.105E+03 -.764E+01 -.360E+02 -.161E+02 -.426E-02 -.253E-02 0.510E-03 0.954E+01 0.202E+03 -.890E+02 -.196E+01 -.238E+03 0.105E+03 -.764E+01 0.360E+02 -.161E+02 -.427E-02 0.253E-02 0.510E-03 -.954E+01 0.202E+03 0.890E+02 0.196E+01 -.238E+03 -.105E+03 0.764E+01 0.360E+02 0.161E+02 0.426E-02 0.253E-02 -.510E-03 0.106E+02 0.199E+03 0.100E+03 -.202E+02 -.233E+03 -.117E+03 0.960E+01 0.340E+02 0.166E+02 0.424E-02 0.294E-02 -.309E-03 -.106E+02 0.199E+03 -.100E+03 0.202E+02 -.233E+03 0.117E+03 -.960E+01 0.340E+02 -.166E+02 -.423E-02 0.294E-02 0.309E-03 -.106E+02 -.199E+03 -.100E+03 0.202E+02 0.233E+03 0.117E+03 -.960E+01 -.340E+02 -.166E+02 -.424E-02 -.294E-02 0.309E-03 0.106E+02 -.199E+03 0.100E+03 -.202E+02 0.233E+03 -.117E+03 0.960E+01 -.340E+02 0.166E+02 0.423E-02 -.294E-02 -.309E-03 0.222E+02 -.226E+02 -.209E+03 -.345E+02 0.268E+02 0.246E+03 0.122E+02 -.409E+01 -.372E+02 0.449E-02 -.453E-02 -.148E-02 -.222E+02 -.226E+02 0.209E+03 0.345E+02 0.268E+02 -.246E+03 -.122E+02 -.409E+01 0.372E+02 -.449E-02 -.453E-02 0.148E-02 -.222E+02 0.226E+02 0.209E+03 0.345E+02 -.268E+02 -.246E+03 -.122E+02 0.409E+01 0.372E+02 -.449E-02 0.453E-02 0.148E-02 0.222E+02 0.226E+02 -.209E+03 -.345E+02 -.268E+02 0.246E+03 0.122E+02 0.409E+01 -.372E+02 0.449E-02 0.453E-02 -.148E-02 -.244E+03 -.433E+02 -.117E+02 0.284E+03 0.493E+02 0.156E+02 -.404E+02 -.600E+01 -.394E+01 0.456E-02 0.131E-02 -.345E-02 0.244E+03 -.433E+02 0.117E+02 -.284E+03 0.493E+02 -.156E+02 0.404E+02 -.600E+01 0.394E+01 -.456E-02 0.131E-02 0.345E-02 0.244E+03 0.433E+02 0.117E+02 -.284E+03 -.493E+02 -.156E+02 0.404E+02 0.600E+01 0.394E+01 -.456E-02 -.131E-02 0.345E-02 -.244E+03 0.433E+02 -.117E+02 0.284E+03 -.493E+02 0.156E+02 -.404E+02 0.600E+01 -.394E+01 0.456E-02 -.131E-02 -.345E-02 -.276E+03 0.170E+02 0.507E+01 0.323E+03 -.180E+02 -.427E+01 -.469E+02 0.104E+01 -.816E+00 -.203E-02 -.445E-02 -.215E-02 0.276E+03 0.170E+02 -.507E+01 -.323E+03 -.180E+02 0.427E+01 0.469E+02 0.104E+01 0.816E+00 0.203E-02 -.445E-02 0.215E-02 0.276E+03 -.170E+02 -.507E+01 -.323E+03 0.180E+02 0.427E+01 0.469E+02 -.104E+01 0.816E+00 0.203E-02 0.445E-02 0.215E-02 -.276E+03 -.170E+02 0.507E+01 0.323E+03 0.180E+02 -.427E+01 -.469E+02 -.104E+01 -.816E+00 -.203E-02 0.445E-02 -.215E-02 -.583E+01 0.549E-05 -.987E+02 -.107E+02 0.334E-11 0.653E+02 0.165E+02 0.000E+00 0.335E+02 0.337E-02 0.195E-06 0.893E-02 0.583E+01 -.549E-05 0.987E+02 0.107E+02 -.972E-12 -.653E+02 -.165E+02 0.000E+00 -.335E+02 -.337E-02 -.195E-06 -.893E-02 0.764E+01 -.802E-05 -.951E+02 -.102E+02 0.889E-11 0.606E+02 0.272E+01 0.271E-19 0.345E+02 0.270E-03 0.249E-06 -.100E-02 -.764E+01 0.802E-05 0.951E+02 0.102E+02 -.830E-11 -.606E+02 -.272E+01 -.271E-19 -.345E+02 -.270E-03 -.249E-06 0.100E-02 0.310E+02 0.521E+02 -.191E+01 -.367E+02 -.175E+02 -.550E+01 0.551E+01 -.346E+02 0.727E+01 0.617E-03 -.259E-02 0.957E-03 -.310E+02 0.521E+02 0.191E+01 0.367E+02 -.175E+02 0.550E+01 -.551E+01 -.346E+02 -.727E+01 -.616E-03 -.259E-02 -.957E-03 -.310E+02 -.521E+02 0.191E+01 0.367E+02 0.175E+02 0.550E+01 -.551E+01 0.346E+02 -.727E+01 -.617E-03 0.259E-02 -.957E-03 0.310E+02 -.521E+02 -.191E+01 -.367E+02 0.175E+02 -.550E+01 0.551E+01 0.346E+02 0.727E+01 0.616E-03 0.259E-02 0.957E-03 -.303E+01 -.839E+02 0.140E+03 -.199E+02 0.656E+02 -.169E+03 0.230E+02 0.182E+02 0.286E+02 -.209E-03 0.512E-02 0.134E-01 0.303E+01 -.839E+02 -.140E+03 0.199E+02 0.656E+02 0.169E+03 -.230E+02 0.182E+02 -.286E+02 0.210E-03 0.513E-02 -.134E-01 0.303E+01 0.839E+02 -.140E+03 0.199E+02 -.656E+02 0.169E+03 -.230E+02 -.182E+02 -.286E+02 0.209E-03 -.512E-02 -.134E-01 -.303E+01 0.839E+02 0.140E+03 -.199E+02 -.656E+02 -.169E+03 0.230E+02 -.182E+02 0.286E+02 -.210E-03 -.513E-02 0.134E-01 -.252E+02 0.618E+02 0.131E+03 0.128E+02 -.320E+02 -.154E+03 0.123E+02 -.299E+02 0.234E+02 -.213E-02 -.991E-02 0.506E-02 0.252E+02 0.618E+02 -.131E+03 -.128E+02 -.320E+02 0.154E+03 -.123E+02 -.299E+02 -.234E+02 0.213E-02 -.991E-02 -.506E-02 0.252E+02 -.618E+02 -.131E+03 -.128E+02 0.320E+02 0.154E+03 -.123E+02 0.299E+02 -.234E+02 0.213E-02 0.991E-02 -.506E-02 -.252E+02 -.618E+02 0.131E+03 0.128E+02 0.320E+02 -.154E+03 0.123E+02 0.299E+02 0.234E+02 -.213E-02 0.991E-02 0.506E-02 -.197E+02 0.341E+02 -.362E+02 0.392E+02 -.111E+02 0.496E+02 -.194E+02 -.230E+02 -.134E+02 0.321E-02 -.140E-02 0.422E-02 0.197E+02 0.341E+02 0.362E+02 -.392E+02 -.111E+02 -.496E+02 0.194E+02 -.230E+02 0.134E+02 -.321E-02 -.140E-02 -.422E-02 0.197E+02 -.341E+02 0.362E+02 -.392E+02 0.111E+02 -.496E+02 0.194E+02 0.230E+02 0.134E+02 -.321E-02 0.140E-02 -.422E-02 -.197E+02 -.341E+02 -.362E+02 0.392E+02 0.111E+02 0.496E+02 -.194E+02 0.230E+02 -.134E+02 0.321E-02 0.140E-02 0.422E-02 0.195E+02 -.151E-05 -.519E+02 -.489E+02 0.534E-11 0.314E+02 0.293E+02 0.000E+00 0.204E+02 0.912E-02 -.628E-06 0.144E-02 -.195E+02 0.151E-05 0.519E+02 0.489E+02 -.378E-11 -.314E+02 -.293E+02 0.000E+00 -.204E+02 -.912E-02 0.628E-06 -.144E-02 -.737E+02 0.508E-05 -.303E+02 0.815E+02 0.365E-13 0.312E+02 -.772E+01 0.000E+00 -.882E+00 0.414E-03 0.444E-07 0.920E-03 0.737E+02 -.508E-05 0.303E+02 -.815E+02 -.104E-12 -.312E+02 0.772E+01 0.000E+00 0.882E+00 -.414E-03 -.444E-07 -.920E-03 0.259E+02 -.107E-05 -.916E+02 -.291E+02 -.918E-13 0.990E+02 0.327E+01 0.339E-20 -.753E+01 -.241E-03 0.262E-07 0.593E-03 -.259E+02 0.107E-05 0.916E+02 0.291E+02 -.577E-13 -.990E+02 -.327E+01 -.339E-20 0.753E+01 0.241E-03 -.262E-07 -.593E-03 -.498E+02 -.470E-05 -.396E+02 0.562E+02 0.151E-11 0.423E+02 -.637E+01 0.000E+00 -.268E+01 0.359E-03 0.537E-07 0.733E-04 0.498E+02 0.470E-05 0.396E+02 -.562E+02 -.136E-11 -.423E+02 0.637E+01 0.000E+00 0.268E+01 -.359E-03 -.537E-07 -.733E-04 0.539E+02 -.337E-05 -.845E+02 -.593E+02 0.833E-12 0.910E+02 0.539E+01 0.000E+00 -.649E+01 -.911E-03 0.476E-07 0.254E-03 -.539E+02 0.337E-05 0.845E+02 0.593E+02 -.857E-12 -.910E+02 -.539E+01 0.000E+00 0.649E+01 0.911E-03 -.476E-07 -.254E-03 -.389E+02 0.305E+02 -.457E+02 0.439E+02 -.329E+02 0.507E+02 -.485E+01 0.230E+01 -.488E+01 -.463E-03 -.696E-03 -.406E-03 0.389E+02 0.305E+02 0.457E+02 -.439E+02 -.329E+02 -.507E+02 0.485E+01 0.230E+01 0.488E+01 0.463E-03 -.696E-03 0.406E-03 0.389E+02 -.305E+02 0.457E+02 -.439E+02 0.329E+02 -.507E+02 0.485E+01 -.230E+01 0.488E+01 0.463E-03 0.696E-03 0.406E-03 -.389E+02 -.305E+02 -.457E+02 0.439E+02 0.329E+02 0.507E+02 -.485E+01 -.230E+01 -.488E+01 -.463E-03 0.696E-03 -.406E-03 0.430E+02 0.675E+02 0.222E+02 -.474E+02 -.737E+02 -.243E+02 0.436E+01 0.621E+01 0.219E+01 0.238E-03 -.900E-03 0.332E-04 -.430E+02 0.675E+02 -.222E+02 0.474E+02 -.737E+02 0.243E+02 -.436E+01 0.621E+01 -.219E+01 -.238E-03 -.900E-03 -.333E-04 -.430E+02 -.675E+02 -.222E+02 0.474E+02 0.737E+02 0.243E+02 -.436E+01 -.621E+01 -.219E+01 -.238E-03 0.900E-03 -.332E-04 0.430E+02 -.675E+02 0.222E+02 -.474E+02 0.737E+02 -.243E+02 0.436E+01 -.621E+01 0.219E+01 0.238E-03 0.900E-03 0.333E-04 -.712E+02 -.239E+02 0.221E+02 0.789E+02 0.247E+02 -.231E+02 -.758E+01 -.719E+00 0.885E+00 0.430E-03 0.879E-03 0.899E-03 0.712E+02 -.239E+02 -.221E+02 -.789E+02 0.247E+02 0.231E+02 0.758E+01 -.719E+00 -.885E+00 -.430E-03 0.880E-03 -.899E-03 0.712E+02 0.239E+02 -.221E+02 -.789E+02 -.247E+02 0.231E+02 0.758E+01 0.719E+00 -.885E+00 -.430E-03 -.879E-03 -.899E-03 -.712E+02 0.239E+02 0.221E+02 0.789E+02 -.247E+02 -.231E+02 -.758E+01 0.719E+00 0.885E+00 0.430E-03 -.880E-03 0.899E-03 0.124E+02 -.498E+02 -.257E+02 -.149E+02 0.548E+02 0.320E+02 0.243E+01 -.491E+01 -.616E+01 0.937E-03 -.752E-03 -.307E-03 -.124E+02 -.498E+02 0.257E+02 0.149E+02 0.548E+02 -.320E+02 -.243E+01 -.491E+01 0.616E+01 -.937E-03 -.752E-03 0.307E-03 -.124E+02 0.498E+02 0.257E+02 0.149E+02 -.548E+02 -.320E+02 -.243E+01 0.491E+01 0.616E+01 -.937E-03 0.752E-03 0.307E-03 0.124E+02 0.498E+02 -.257E+02 -.149E+02 -.548E+02 0.320E+02 0.243E+01 0.491E+01 -.616E+01 0.937E-03 0.752E-03 -.307E-03 -.697E+02 0.446E+02 0.243E+02 0.769E+02 -.485E+02 -.254E+02 -.712E+01 0.381E+01 0.103E+01 0.395E-03 -.951E-03 0.568E-04 0.697E+02 0.446E+02 -.243E+02 -.769E+02 -.485E+02 0.254E+02 0.712E+01 0.381E+01 -.103E+01 -.394E-03 -.951E-03 -.567E-04 0.697E+02 -.446E+02 -.243E+02 -.769E+02 0.485E+02 0.254E+02 0.712E+01 -.381E+01 -.103E+01 -.395E-03 0.951E-03 -.568E-04 -.697E+02 -.446E+02 0.243E+02 0.769E+02 0.485E+02 -.254E+02 -.712E+01 -.381E+01 0.103E+01 0.394E-03 0.951E-03 0.567E-04 0.321E+02 0.463E+02 -.186E+02 -.365E+02 -.507E+02 0.237E+02 0.451E+01 0.437E+01 -.510E+01 0.111E-02 0.671E-05 -.124E-02 -.321E+02 0.463E+02 0.186E+02 0.365E+02 -.507E+02 -.237E+02 -.451E+01 0.437E+01 0.510E+01 -.111E-02 0.675E-05 0.124E-02 -.321E+02 -.463E+02 0.186E+02 0.365E+02 0.507E+02 -.237E+02 -.451E+01 -.437E+01 0.510E+01 -.111E-02 -.671E-05 0.124E-02 0.321E+02 -.463E+02 -.186E+02 -.365E+02 0.507E+02 0.237E+02 0.451E+01 -.437E+01 -.510E+01 0.111E-02 -.675E-05 -.124E-02 -.596E+01 0.817E+02 -.288E+01 0.696E+01 -.895E+02 0.224E+01 -.102E+01 0.775E+01 0.633E+00 0.119E-03 0.802E-04 0.859E-03 0.596E+01 0.817E+02 0.288E+01 -.696E+01 -.895E+02 -.224E+01 0.102E+01 0.775E+01 -.633E+00 -.119E-03 0.800E-04 -.859E-03 0.596E+01 -.817E+02 0.288E+01 -.696E+01 0.895E+02 -.224E+01 0.102E+01 -.775E+01 -.633E+00 -.119E-03 -.802E-04 -.859E-03 -.596E+01 -.817E+02 -.288E+01 0.696E+01 0.895E+02 0.224E+01 -.102E+01 -.775E+01 0.633E+00 0.119E-03 -.800E-04 0.859E-03 0.428E+02 -.992E+01 0.186E+02 -.495E+02 0.115E+02 -.224E+02 0.661E+01 -.162E+01 0.382E+01 0.123E-02 -.325E-03 0.119E-02 -.428E+02 -.992E+01 -.186E+02 0.495E+02 0.115E+02 0.224E+02 -.661E+01 -.162E+01 -.382E+01 -.123E-02 -.325E-03 -.119E-02 -.428E+02 0.992E+01 -.186E+02 0.495E+02 -.115E+02 0.224E+02 -.661E+01 0.162E+01 -.382E+01 -.123E-02 0.325E-03 -.119E-02 0.428E+02 0.992E+01 0.186E+02 -.495E+02 -.115E+02 -.224E+02 0.661E+01 0.162E+01 0.382E+01 0.123E-02 0.325E-03 0.119E-02 -.599E+02 -.206E-05 0.206E+02 0.669E+02 0.590E-12 -.235E+02 -.696E+01 -.847E-21 0.296E+01 0.652E-03 -.612E-07 0.199E-03 0.599E+02 0.206E-05 -.206E+02 -.669E+02 -.385E-12 0.235E+02 0.696E+01 0.847E-21 -.296E+01 -.652E-03 0.612E-07 -.199E-03 0.550E+01 -.377E-06 -.788E+02 -.536E+01 0.761E-12 0.869E+02 -.155E+00 -.847E-21 -.810E+01 0.901E-03 -.669E-07 0.286E-03 -.550E+01 0.377E-06 0.788E+02 0.536E+01 -.523E-12 -.869E+02 0.155E+00 0.847E-21 0.810E+01 -.901E-03 0.669E-07 -.286E-03 ----------------------------------------------------------------------------------------------- -.117E-10 -.543E-10 -.475E-09 -.790E-13 0.941E-13 0.639E-12 0.133E-13 0.115E-13 0.888E-14 -.268E-12 0.153E-10 0.384E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.19515 0.00000 3.96624 0.012827 -0.000000 -0.017840 5.43207 0.00000 5.40120 -0.012827 -0.000000 0.017840 3.03088 0.00000 8.74776 -0.011154 -0.000000 -0.007330 15.59635 0.00000 0.61969 0.011154 -0.000000 0.007330 22.50792 5.07292 7.93338 0.010013 0.010406 -0.014000 15.54452 5.07292 1.43263 -0.010013 0.010406 0.014000 5.83191 3.17203 1.43335 -0.010013 -0.010406 0.014000 12.79531 3.17203 7.93409 0.010013 -0.010406 -0.014000 9.31361 0.00000 4.68372 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.45731 4.12247 4.68408 -0.000000 -0.000000 0.000000 14.16992 4.12247 4.68336 -0.000000 -0.000000 0.000000 19.20558 4.11400 2.32110 0.021336 0.023030 -0.014979 18.84686 4.11400 7.04491 -0.021336 0.023030 0.014979 9.13425 4.13095 7.04563 -0.021336 -0.023030 0.014979 9.49297 4.13095 2.32181 0.021336 -0.023030 -0.014979 20.91565 5.51406 4.83468 -0.134156 -0.070695 0.137766 17.13679 5.51406 4.53133 0.134156 -0.070695 -0.137766 7.42418 2.73088 4.53205 0.134156 0.070695 -0.137766 11.20304 2.73088 4.83539 -0.134156 0.070695 0.137766 16.69450 2.71930 9.21655 0.046830 0.250794 0.068661 21.35794 2.71930 0.14947 -0.046830 0.250794 -0.068661 11.64533 5.52564 0.15018 -0.046830 -0.250794 -0.068661 6.98189 5.52564 9.21726 0.046830 -0.250794 0.068661 3.83391 0.00000 2.59605 0.004927 -0.000000 -0.039626 14.79332 0.00000 6.77139 -0.004927 -0.000000 0.039626 2.08480 0.00000 5.74135 0.046760 -0.000000 -0.006580 16.54243 0.00000 3.62609 -0.046760 -0.000000 0.006580 22.76558 6.45929 1.30501 -0.005355 -0.015952 0.020443 15.28686 6.45929 8.06100 0.005355 -0.015952 -0.020443 5.57425 1.78566 8.06172 0.005355 0.015952 -0.020443 13.05297 1.78566 1.30572 -0.005355 0.015952 0.020443 20.09476 3.79867 8.61598 0.000635 -0.035354 0.020515 17.95768 3.79867 0.75003 -0.000635 -0.035354 -0.020515 8.24507 4.44628 0.75074 -0.000635 0.035354 -0.020515 10.38215 4.44628 8.61670 0.000635 0.035354 0.020515 20.49657 4.46276 3.89680 0.023660 0.021289 0.017579 17.55587 4.46276 5.46921 -0.023660 0.021289 -0.017579 7.84326 3.78218 5.46993 -0.023660 -0.021289 -0.017579 10.78396 3.78218 3.89752 0.023660 -0.021289 0.017579 20.34830 5.26166 6.18650 0.089624 -0.028025 -0.116713 17.70415 5.26166 3.17951 -0.089624 -0.028025 0.116713 7.99154 2.98329 3.18023 -0.089624 0.028025 0.116713 10.63569 2.98329 6.18722 0.089624 0.028025 -0.116713 20.48883 6.86186 4.35775 0.007808 -0.034078 -0.002017 17.56362 6.86186 5.00826 -0.007808 -0.034078 0.002017 7.85101 1.38309 5.00897 -0.007808 0.034078 0.002017 10.77622 1.38309 4.35847 0.007808 0.034078 -0.002017 20.05108 1.40030 9.03768 -0.094253 -0.162469 -0.029768 18.00136 1.40030 0.32833 0.094253 -0.162469 0.029768 8.28875 6.84465 0.32905 0.094253 0.162469 0.029768 10.33847 6.84465 9.03840 -0.094253 0.162469 -0.029768 20.82431 2.98152 1.52738 -0.066531 0.083475 0.034921 17.22813 2.98152 7.83864 0.066531 0.083475 -0.034921 7.51552 5.26343 7.83935 0.066531 -0.083475 -0.034921 11.11170 5.26343 1.52809 -0.066531 -0.083475 0.034921 22.40475 5.54849 4.94367 0.000513 -0.008798 0.009685 15.64770 5.54849 4.42234 -0.000513 -0.008798 -0.009685 5.93509 2.69646 4.42306 -0.000513 0.008798 -0.009685 12.69214 2.69646 4.94439 0.000513 0.008798 0.009685 3.40219 2.68571 0.17401 0.082648 -0.000538 -0.005315 15.22504 2.68571 9.19343 -0.082648 -0.000538 0.005315 24.93765 5.55924 9.19271 -0.082648 0.000538 0.005315 13.11480 5.55924 0.17330 0.082648 0.000538 -0.005315 0.65242 0.00000 2.16059 -0.051149 -0.000000 0.124104 17.97481 0.00000 7.20685 0.051149 -0.000000 -0.124104 9.60425 0.00000 6.76785 0.206181 -0.000000 0.007426 9.02297 0.00000 2.59959 -0.206181 -0.000000 -0.007426 3.58180 2.86495 6.12834 -0.164751 0.031858 -0.166730 15.04542 2.86495 3.23910 0.164751 0.031858 0.166730 24.75803 5.38000 3.23839 0.164751 -0.031858 0.166730 13.29441 5.38000 6.12763 -0.164751 -0.031858 -0.166730 19.77197 5.90376 1.49751 0.036103 -0.151914 -0.071312 18.28048 5.90376 7.86850 -0.036103 -0.151914 0.071312 8.56787 2.34119 7.86922 -0.036103 0.151914 0.071312 10.05936 2.34119 1.49823 0.036103 0.151914 -0.071312 19.27325 2.28898 6.21329 -0.072299 0.021064 0.039500 18.77919 2.28898 3.15272 0.072299 0.021064 -0.039500 9.06658 5.95597 3.15344 0.072299 -0.021064 -0.039500 9.56064 5.95597 6.21401 -0.072299 -0.021064 0.039500 3.52805 3.07718 3.20133 0.044611 -0.033140 0.008308 15.09918 3.07718 6.16612 -0.044611 -0.033140 -0.008308 24.81179 5.16777 6.16540 -0.044611 0.033140 -0.008308 13.24066 5.16777 3.20061 0.044611 0.033140 0.008308 11.95063 0.00000 7.89393 -0.056489 -0.000000 -0.020949 6.67660 0.00000 1.47352 0.056489 -0.000000 0.020949 1.63597 0.00000 2.29293 0.044868 -0.000000 -0.030698 16.99126 0.00000 7.07452 -0.044868 -0.000000 0.030698 0.27209 0.00000 3.06514 0.134658 -0.000000 -0.111751 18.35514 0.00000 6.30231 -0.134658 -0.000000 0.111751 10.52830 0.00000 7.18233 0.054452 -0.000000 -0.066029 8.09893 0.00000 2.18511 -0.054452 -0.000000 0.066029 8.98885 0.00000 7.52053 -0.048342 -0.000000 0.045272 9.63837 0.00000 1.84692 0.048342 -0.000000 -0.045272 4.24435 2.52371 6.79562 0.112712 -0.052270 0.133271 14.38288 2.52371 2.57182 -0.112712 -0.052270 -0.133271 24.09549 5.72124 2.57111 -0.112712 0.052270 -0.133271 13.95696 5.72124 6.79491 0.112712 0.052270 0.133271 3.05099 2.07709 5.86353 -0.012084 0.050260 0.000441 15.57623 2.07709 3.50392 0.012084 0.050260 -0.000441 25.28884 6.16786 3.50320 0.012084 -0.050260 -0.000441 12.76360 6.16786 5.86281 -0.012084 -0.050260 0.000441 20.75351 6.01022 1.40838 0.105190 0.022733 -0.067116 17.29894 6.01022 7.95764 -0.105190 0.022733 0.067116 7.58633 2.23473 7.95835 -0.105190 -0.022733 0.067116 11.04090 2.23473 1.40909 0.105190 -0.022733 -0.067116 19.51021 6.49355 2.23125 -0.025929 0.089506 0.156485 18.54223 6.49355 7.13476 0.025929 0.089506 -0.156485 8.82962 1.75139 7.13548 0.025929 -0.089506 -0.156485 9.79760 1.75139 2.23196 -0.025929 -0.089506 0.156485 20.12735 1.82102 6.10999 0.052164 -0.051123 -0.043808 17.92510 1.82102 3.25602 -0.052164 -0.051123 0.043808 8.21249 6.42393 3.25674 -0.052164 0.051123 0.043808 10.41474 6.42393 6.11071 0.052164 0.051123 -0.043808 18.74712 1.73882 6.83512 0.089765 -0.055311 0.012049 19.30532 1.73882 2.53089 -0.089765 -0.055311 -0.012049 9.59272 6.50612 2.53161 -0.089765 0.055311 -0.012049 9.03451 6.50612 6.83584 0.089765 0.055311 0.012049 3.64731 2.10121 3.11568 0.005411 -0.008416 0.003102 14.97992 2.10121 6.25177 -0.005411 -0.008416 -0.003102 24.69252 6.14374 6.25105 -0.005411 0.008416 -0.003102 13.35992 6.14374 3.11496 0.005411 0.008416 0.003102 22.11279 3.26676 2.71068 0.000312 -0.010960 0.003362 15.93966 3.26676 6.65533 -0.000312 -0.010960 -0.003362 6.22705 4.97819 6.65605 -0.000312 0.010960 -0.003362 12.40018 4.97819 2.71140 0.000312 0.010960 0.003362 12.87417 0.00000 7.53162 0.023732 -0.000000 0.012978 5.75305 0.00000 1.83583 -0.023732 -0.000000 -0.012978 11.99758 0.00000 8.87508 -0.009289 -0.000000 -0.019486 6.62964 0.00000 0.49237 0.009289 -0.000000 0.019486 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0926721756 eV energy without entropy= -688.0926721756 energy(sigma->0) = -688.09267218 d Force = 0.1339162E-01[ 0.173E-02, 0.251E-01] d Energy = 0.1771318E-01-0.432E-02 d Force =-0.1654001E+02[-0.165E+02,-0.165E+02] d Ewald =-0.2494405E+02 0.840E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1672645E-01 (-0.1365869E+00) number of electron 559.9999986 magnetization augmentation part 35.1706259 magnetization free energy = -0.675810546901E+03 energy without entropy= -0.675810546901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1396929E-02 (-0.3151353E-02) number of electron 559.9999986 magnetization augmentation part 35.1562601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1529 1.1529 free energy = -0.675811943830E+03 energy without entropy= -0.675811943830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5139539E-03 (-0.1183692E-03) number of electron 559.9999986 magnetization augmentation part 35.1534052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4555 1.0656 1.8453 free energy = -0.675811429876E+03 energy without entropy= -0.675811429876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1064281E-03 (-0.4769472E-04) number of electron 559.9999986 magnetization augmentation part 35.1560335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4157 2.1696 1.0387 1.0387 free energy = -0.675811323448E+03 energy without entropy= -0.675811323448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.7435585E-05 (-0.6730979E-05) number of electron 559.9999986 magnetization augmentation part 35.1560335 magnetization free energy = -0.675811316012E+03 energy without entropy= -0.675811316012E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2287 2 -35.2287 3 -34.9701 4 -34.9701 5 -34.8908 6 -34.8908 7 -34.8908 8 -34.8908 9 -39.1280 10 -39.4412 11 -38.8910 12 -38.8910 13 -38.7603 14 -38.7603 15 -38.7603 16 -38.7603 17 -94.9093 18 -94.9093 19 -94.9093 20 -94.9093 21 -94.7319 22 -94.7319 23 -94.7319 24 -94.7319 25 -93.7678 26 -93.7678 27 -93.4454 28 -93.4454 29 -93.2175 30 -93.2175 31 -93.2175 32 -93.2175 33 -74.2773 34 -74.2773 35 -74.2773 36 -74.2773 37 -74.3769 38 -74.3769 39 -74.3769 40 -74.3769 41 -74.4288 42 -74.4288 43 -74.4288 44 -74.4288 45 -74.5353 46 -74.5353 47 -74.5353 48 -74.5353 49 -74.4394 50 -74.4395 51 -74.4394 52 -74.4395 53 -74.4240 54 -74.4240 55 -74.4240 56 -74.4240 57 -74.5080 58 -74.5080 59 -74.5080 60 -74.5080 61 -74.0713 62 -74.0713 63 -74.0713 64 -74.0713 65 -75.9040 66 -75.9040 67 -75.5137 68 -75.5137 69 -75.1400 70 -75.1400 71 -75.1400 72 -75.1400 73 -74.6814 74 -74.6814 75 -74.6814 76 -74.6814 77 -74.9667 78 -74.9667 79 -74.9667 80 -74.9667 81 -74.9734 82 -74.9734 83 -74.9734 84 -74.9734 85 -75.1468 86 -75.1468 87 -39.0234 88 -39.0234 89 -39.7059 90 -39.7059 91 -38.2578 92 -38.2578 93 -39.6574 94 -39.6574 95 -38.2615 96 -38.2615 97 -38.2615 98 -38.2615 99 -38.7729 100 -38.7729 101 -38.7729 102 -38.7729 103 -38.0043 104 -38.0044 105 -38.0043 106 -38.0044 107 -38.5667 108 -38.5667 109 -38.5667 110 -38.5667 111 -38.6276 112 -38.6276 113 -38.6276 114 -38.6276 115 -38.6800 116 -38.6800 117 -38.6800 118 -38.6800 119 -38.5398 120 -38.5398 121 -38.5398 122 -38.5398 123 -38.1831 124 -38.1832 125 -38.1831 126 -38.1832 127 -38.6092 128 -38.6092 129 -38.7433 130 -38.7433 E-fermi : -0.2522 XC(G=0): -8.6214 alpha+bet : -7.8478 Fermi energy: -0.2522362382 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9561 2.00000 2 -27.9561 2.00000 3 -27.7114 2.00000 4 -27.7114 2.00000 5 -27.6278 2.00000 6 -27.6277 2.00000 7 -27.6206 2.00000 8 -27.6205 2.00000 9 -23.3663 2.00000 10 -23.3554 2.00000 11 -23.2989 2.00000 12 -23.2952 2.00000 13 -23.1831 2.00000 14 -23.1758 2.00000 15 -23.1239 2.00000 16 -23.1177 2.00000 17 -20.6032 2.00000 18 -20.5939 2.00000 19 -20.3801 2.00000 20 -20.3638 2.00000 21 -19.8528 2.00000 22 -19.8493 2.00000 23 -19.7744 2.00000 24 -19.7676 2.00000 25 -19.7419 2.00000 26 -19.7395 2.00000 27 -19.6968 2.00000 28 -19.6877 2.00000 29 -19.6822 2.00000 30 -19.6688 2.00000 31 -19.6588 2.00000 32 -19.6170 2.00000 33 -19.6149 2.00000 34 -19.5993 2.00000 35 -19.4959 2.00000 36 -19.4904 2.00000 37 -19.3891 2.00000 38 -19.3758 2.00000 39 -19.2063 2.00000 40 -19.1633 2.00000 41 -19.1426 2.00000 42 -19.1277 2.00000 43 -19.0983 2.00000 44 -19.0784 2.00000 45 -19.0700 2.00000 46 -19.0614 2.00000 47 -19.0591 2.00000 48 -19.0561 2.00000 49 -19.0379 2.00000 50 -19.0357 2.00000 51 -19.0029 2.00000 52 -18.9961 2.00000 53 -18.9781 2.00000 54 -18.9363 2.00000 55 -18.9099 2.00000 56 -18.8978 2.00000 57 -18.8801 2.00000 58 -18.8753 2.00000 59 -18.8680 2.00000 60 -18.8542 2.00000 61 -18.8173 2.00000 62 -18.8100 2.00000 63 -13.3992 2.00000 64 -13.3983 2.00000 65 -12.9911 2.00000 66 -12.9893 2.00000 67 -12.9656 2.00000 68 -12.9654 2.00000 69 -12.8364 2.00000 70 -12.8363 2.00000 71 -11.4870 2.00000 72 -11.4869 2.00000 73 -11.4643 2.00000 74 -11.4614 2.00000 75 -11.4270 2.00000 76 -11.4266 2.00000 77 -11.2476 2.00000 78 -11.2438 2.00000 79 -11.2329 2.00000 80 -11.2299 2.00000 81 -11.2224 2.00000 82 -11.2167 2.00000 83 -11.2111 2.00000 84 -11.2042 2.00000 85 -11.1710 2.00000 86 -11.1707 2.00000 87 -11.1401 2.00000 88 -11.1379 2.00000 89 -11.1272 2.00000 90 -11.1271 2.00000 91 -11.1247 2.00000 92 -11.1181 2.00000 93 -11.1095 2.00000 94 -11.1079 2.00000 95 -9.4704 2.00000 96 -9.2788 2.00000 97 -9.2439 2.00000 98 -9.1303 2.00000 99 -9.0486 2.00000 100 -8.8525 2.00000 101 -8.8200 2.00000 102 -8.7071 2.00000 103 -8.4175 2.00000 104 -8.3984 2.00000 105 -8.2825 2.00000 106 -8.2530 2.00000 107 -7.8159 2.00000 108 -7.7618 2.00000 109 -7.7503 2.00000 110 -7.7288 2.00000 111 -7.6385 2.00000 112 -7.6369 2.00000 113 -7.5865 2.00000 114 -7.5524 2.00000 115 -7.5212 2.00000 116 -7.5135 2.00000 117 -7.5073 2.00000 118 -7.4985 2.00000 119 -7.4823 2.00000 120 -7.3995 2.00000 121 -7.3647 2.00000 122 -7.3068 2.00000 123 -7.2990 2.00000 124 -7.2104 2.00000 125 -7.0090 2.00000 126 -6.9619 2.00000 127 -6.9101 2.00000 128 -6.9059 2.00000 129 -6.7606 2.00000 130 -6.7124 2.00000 131 -6.6006 2.00000 132 -6.5870 2.00000 133 -6.5829 2.00000 134 -6.5517 2.00000 135 -6.5337 2.00000 136 -6.4241 2.00000 137 -6.4018 2.00000 138 -6.3488 2.00000 139 -6.2691 2.00000 140 -6.2422 2.00000 141 -6.2168 2.00000 142 -6.1873 2.00000 143 -6.1453 2.00000 144 -6.1369 2.00000 145 -6.0065 2.00000 146 -5.9822 2.00000 147 -5.8196 2.00000 148 -5.7623 2.00000 149 -5.5918 2.00000 150 -5.5905 2.00000 151 -5.3870 2.00000 152 -5.3335 2.00000 153 -5.3135 2.00000 154 -5.3014 2.00000 155 -4.9742 2.00000 156 -4.9008 2.00000 157 -4.8923 2.00000 158 -4.7141 2.00000 159 -4.6712 2.00000 160 -4.5974 2.00000 161 -4.5566 2.00000 162 -4.4701 2.00000 163 -4.4611 2.00000 164 -4.3392 2.00000 165 -4.2479 2.00000 166 -4.2363 2.00000 167 -4.1388 2.00000 168 -4.0655 2.00000 169 -3.9411 2.00000 170 -3.7946 2.00000 171 -3.6593 2.00000 172 -3.6332 2.00000 173 -3.5401 2.00000 174 -3.5322 2.00000 175 -3.5160 2.00000 176 -3.4854 2.00000 177 -3.4833 2.00000 178 -3.4057 2.00000 179 -3.3984 2.00000 180 -3.3614 2.00000 181 -3.3284 2.00000 182 -3.2810 2.00000 183 -3.2628 2.00000 184 -3.2486 2.00000 185 -3.2383 2.00000 186 -3.2013 2.00000 187 -3.1613 2.00000 188 -3.1310 2.00000 189 -3.1152 2.00000 190 -3.0517 2.00000 191 -3.0116 2.00000 192 -3.0100 2.00000 193 -3.0028 2.00000 194 -3.0026 2.00000 195 -2.9444 2.00000 196 -2.8986 2.00000 197 -2.8878 2.00000 198 -2.8574 2.00000 199 -2.8252 2.00000 200 -2.7946 2.00000 201 -2.7796 2.00000 202 -2.6786 2.00000 203 -2.6380 2.00000 204 -2.6271 2.00000 205 -2.5937 2.00000 206 -2.5812 2.00000 207 -2.5612 2.00000 208 -2.5032 2.00000 209 -2.4517 2.00000 210 -2.4419 2.00000 211 -2.4313 2.00000 212 -2.3267 2.00000 213 -2.3201 2.00000 214 -2.3097 2.00000 215 -2.3090 2.00000 216 -2.2938 2.00000 217 -2.2773 2.00000 218 -2.1965 2.00000 219 -2.1065 2.00000 220 -2.0749 2.00000 221 -2.0633 2.00000 222 -2.0427 2.00000 223 -2.0186 2.00000 224 -1.8106 2.00000 225 -1.8072 2.00000 226 -1.8024 2.00000 227 -1.7926 2.00000 228 -1.7283 2.00000 229 -1.6551 2.00000 230 -1.6546 2.00000 231 -1.6243 2.00000 232 -1.5894 2.00000 233 -1.5754 2.00000 234 -1.5744 2.00000 235 -1.5311 2.00000 236 -1.4868 2.00000 237 -1.4798 2.00000 238 -1.4465 2.00000 239 -1.3584 2.00000 240 -1.3531 2.00000 241 -1.3391 2.00000 242 -1.3291 2.00000 243 -1.2603 2.00000 244 -1.2232 2.00000 245 -1.2220 2.00000 246 -1.1522 2.00000 247 -1.1290 2.00000 248 -1.1221 2.00000 249 -1.0858 2.00000 250 -1.0678 2.00000 251 -1.0461 2.00000 252 -1.0200 2.00000 253 -1.0180 2.00000 254 -1.0015 2.00000 255 -0.9714 2.00000 256 -0.9605 2.00000 257 -0.9177 2.00000 258 -0.9174 2.00000 259 -0.9060 2.00000 260 -0.9057 2.00000 261 -0.9011 2.00000 262 -0.8814 2.00000 263 -0.8530 2.00000 264 -0.8305 2.00000 265 -0.7925 2.00000 266 -0.7911 2.00000 267 -0.7834 2.00000 268 -0.7611 2.00000 269 -0.7414 2.00000 270 -0.7294 2.00000 271 -0.7262 2.00000 272 -0.7203 2.00000 273 -0.6902 2.00000 274 -0.6796 2.00000 275 -0.6030 2.00000 276 -0.5843 2.00000 277 -0.5834 2.00000 278 -0.5731 2.00000 279 -0.5007 2.00000 280 -0.4827 2.00000 281 4.5168 0.00000 282 5.4447 0.00000 283 5.7883 0.00000 284 6.1732 0.00000 285 6.2372 0.00000 286 6.4425 0.00000 287 6.5456 0.00000 288 6.6232 0.00000 289 6.6387 0.00000 290 6.6690 0.00000 291 6.9990 0.00000 292 7.0484 0.00000 293 7.0517 0.00000 294 7.1667 0.00000 295 7.2395 0.00000 296 7.3024 0.00000 297 7.3928 0.00000 298 7.4279 0.00000 299 7.5308 0.00000 300 7.5745 0.00000 301 7.6292 0.00000 302 7.6693 0.00000 303 7.6826 0.00000 304 7.7707 0.00000 305 7.7781 0.00000 306 7.8153 0.00000 307 7.9247 0.00000 308 7.9261 0.00000 309 7.9288 0.00000 310 7.9301 0.00000 311 7.9986 0.00000 312 8.0733 0.00000 313 8.0783 0.00000 314 8.0881 0.00000 315 8.1367 0.00000 316 8.1957 0.00000 317 8.2100 0.00000 318 8.2114 0.00000 319 8.2381 0.00000 320 8.2572 0.00000 321 8.2596 0.00000 322 8.2772 0.00000 323 8.3746 0.00000 324 8.4186 0.00000 325 8.4238 0.00000 326 8.4333 0.00000 327 8.4817 0.00000 328 8.4863 0.00000 329 8.4975 0.00000 330 8.6157 0.00000 331 8.6795 0.00000 332 8.6845 0.00000 333 8.7024 0.00000 334 8.7338 0.00000 335 8.7846 0.00000 336 8.7953 0.00000 337 8.8355 0.00000 338 8.8682 0.00000 339 8.9048 0.00000 340 8.9235 0.00000 341 8.9321 0.00000 342 8.9350 0.00000 343 8.9824 0.00000 344 8.9867 0.00000 345 9.0726 0.00000 346 9.0735 0.00000 347 9.0777 0.00000 348 9.1490 0.00000 349 9.1861 0.00000 350 9.2080 0.00000 351 9.2111 0.00000 352 9.2192 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9561 2.00000 2 -27.9561 2.00000 3 -27.7114 2.00000 4 -27.7114 2.00000 5 -27.6278 2.00000 6 -27.6278 2.00000 7 -27.6205 2.00000 8 -27.6205 2.00000 9 -23.3654 2.00000 10 -23.3564 2.00000 11 -23.2998 2.00000 12 -23.2942 2.00000 13 -23.1837 2.00000 14 -23.1752 2.00000 15 -23.1232 2.00000 16 -23.1184 2.00000 17 -20.6033 2.00000 18 -20.5939 2.00000 19 -20.3801 2.00000 20 -20.3639 2.00000 21 -19.8512 2.00000 22 -19.8510 2.00000 23 -19.7712 2.00000 24 -19.7685 2.00000 25 -19.7454 2.00000 26 -19.7409 2.00000 27 -19.6902 2.00000 28 -19.6852 2.00000 29 -19.6837 2.00000 30 -19.6728 2.00000 31 -19.6510 2.00000 32 -19.6402 2.00000 33 -19.6053 2.00000 34 -19.5955 2.00000 35 -19.4957 2.00000 36 -19.4888 2.00000 37 -19.3883 2.00000 38 -19.3772 2.00000 39 -19.2057 2.00000 40 -19.1688 2.00000 41 -19.1447 2.00000 42 -19.1233 2.00000 43 -19.0928 2.00000 44 -19.0802 2.00000 45 -19.0695 2.00000 46 -19.0632 2.00000 47 -19.0573 2.00000 48 -19.0518 2.00000 49 -19.0483 2.00000 50 -19.0298 2.00000 51 -19.0067 2.00000 52 -18.9946 2.00000 53 -18.9773 2.00000 54 -18.9361 2.00000 55 -18.9091 2.00000 56 -18.9000 2.00000 57 -18.8781 2.00000 58 -18.8767 2.00000 59 -18.8665 2.00000 60 -18.8552 2.00000 61 -18.8183 2.00000 62 -18.8093 2.00000 63 -13.3989 2.00000 64 -13.3986 2.00000 65 -12.9908 2.00000 66 -12.9894 2.00000 67 -12.9660 2.00000 68 -12.9651 2.00000 69 -12.8369 2.00000 70 -12.8357 2.00000 71 -11.4874 2.00000 72 -11.4868 2.00000 73 -11.4634 2.00000 74 -11.4623 2.00000 75 -11.4269 2.00000 76 -11.4267 2.00000 77 -11.2456 2.00000 78 -11.2454 2.00000 79 -11.2335 2.00000 80 -11.2333 2.00000 81 -11.2173 2.00000 82 -11.2162 2.00000 83 -11.2097 2.00000 84 -11.2086 2.00000 85 -11.1706 2.00000 86 -11.1705 2.00000 87 -11.1392 2.00000 88 -11.1392 2.00000 89 -11.1278 2.00000 90 -11.1271 2.00000 91 -11.1217 2.00000 92 -11.1213 2.00000 93 -11.1084 2.00000 94 -11.1084 2.00000 95 -9.4440 2.00000 96 -9.3489 2.00000 97 -9.2109 2.00000 98 -9.1191 2.00000 99 -9.0052 2.00000 100 -8.9163 2.00000 101 -8.7856 2.00000 102 -8.7264 2.00000 103 -8.4177 2.00000 104 -8.3990 2.00000 105 -8.2805 2.00000 106 -8.2508 2.00000 107 -7.8115 2.00000 108 -7.7614 2.00000 109 -7.7536 2.00000 110 -7.7338 2.00000 111 -7.6340 2.00000 112 -7.6173 2.00000 113 -7.5892 2.00000 114 -7.5652 2.00000 115 -7.5262 2.00000 116 -7.5138 2.00000 117 -7.5076 2.00000 118 -7.4762 2.00000 119 -7.4521 2.00000 120 -7.4224 2.00000 121 -7.3768 2.00000 122 -7.3228 2.00000 123 -7.2902 2.00000 124 -7.2144 2.00000 125 -7.0114 2.00000 126 -6.9771 2.00000 127 -6.9334 2.00000 128 -6.9308 2.00000 129 -6.6807 2.00000 130 -6.6725 2.00000 131 -6.6513 2.00000 132 -6.6368 2.00000 133 -6.5422 2.00000 134 -6.5414 2.00000 135 -6.4925 2.00000 136 -6.4332 2.00000 137 -6.4134 2.00000 138 -6.3930 2.00000 139 -6.2546 2.00000 140 -6.2480 2.00000 141 -6.2155 2.00000 142 -6.1902 2.00000 143 -6.1389 2.00000 144 -6.1388 2.00000 145 -6.0157 2.00000 146 -5.9717 2.00000 147 -5.8087 2.00000 148 -5.7736 2.00000 149 -5.5902 2.00000 150 -5.5821 2.00000 151 -5.3877 2.00000 152 -5.3301 2.00000 153 -5.3217 2.00000 154 -5.3075 2.00000 155 -4.9392 2.00000 156 -4.9348 2.00000 157 -4.8356 2.00000 158 -4.7709 2.00000 159 -4.6832 2.00000 160 -4.5702 2.00000 161 -4.5412 2.00000 162 -4.4941 2.00000 163 -4.4682 2.00000 164 -4.3181 2.00000 165 -4.2646 2.00000 166 -4.2441 2.00000 167 -4.1279 2.00000 168 -4.0739 2.00000 169 -3.9500 2.00000 170 -3.7999 2.00000 171 -3.6402 2.00000 172 -3.6041 2.00000 173 -3.5610 2.00000 174 -3.5585 2.00000 175 -3.5175 2.00000 176 -3.4906 2.00000 177 -3.4506 2.00000 178 -3.4353 2.00000 179 -3.4024 2.00000 180 -3.3986 2.00000 181 -3.3041 2.00000 182 -3.2801 2.00000 183 -3.2402 2.00000 184 -3.2324 2.00000 185 -3.1960 2.00000 186 -3.1881 2.00000 187 -3.1703 2.00000 188 -3.1546 2.00000 189 -3.1066 2.00000 190 -3.1031 2.00000 191 -3.0282 2.00000 192 -3.0114 2.00000 193 -2.9811 2.00000 194 -2.9790 2.00000 195 -2.9397 2.00000 196 -2.9222 2.00000 197 -2.9064 2.00000 198 -2.8861 2.00000 199 -2.8355 2.00000 200 -2.7846 2.00000 201 -2.7210 2.00000 202 -2.7164 2.00000 203 -2.6223 2.00000 204 -2.6202 2.00000 205 -2.5920 2.00000 206 -2.5855 2.00000 207 -2.5255 2.00000 208 -2.5084 2.00000 209 -2.4588 2.00000 210 -2.4300 2.00000 211 -2.3672 2.00000 212 -2.3512 2.00000 213 -2.3315 2.00000 214 -2.3203 2.00000 215 -2.3138 2.00000 216 -2.2972 2.00000 217 -2.2488 2.00000 218 -2.2378 2.00000 219 -2.0913 2.00000 220 -2.0844 2.00000 221 -2.0693 2.00000 222 -2.0653 2.00000 223 -1.9785 2.00000 224 -1.8368 2.00000 225 -1.8226 2.00000 226 -1.7906 2.00000 227 -1.7669 2.00000 228 -1.7590 2.00000 229 -1.6388 2.00000 230 -1.6340 2.00000 231 -1.6252 2.00000 232 -1.6100 2.00000 233 -1.5946 2.00000 234 -1.5498 2.00000 235 -1.5117 2.00000 236 -1.5073 2.00000 237 -1.4821 2.00000 238 -1.4613 2.00000 239 -1.3607 2.00000 240 -1.3502 2.00000 241 -1.3340 2.00000 242 -1.3298 2.00000 243 -1.2668 2.00000 244 -1.2541 2.00000 245 -1.2076 2.00000 246 -1.1485 2.00000 247 -1.1204 2.00000 248 -1.1170 2.00000 249 -1.0644 2.00000 250 -1.0552 2.00000 251 -1.0472 2.00000 252 -1.0327 2.00000 253 -1.0231 2.00000 254 -1.0105 2.00000 255 -0.9750 2.00000 256 -0.9729 2.00000 257 -0.9317 2.00000 258 -0.9161 2.00000 259 -0.9066 2.00000 260 -0.8943 2.00000 261 -0.8925 2.00000 262 -0.8725 2.00000 263 -0.8304 2.00000 264 -0.8142 2.00000 265 -0.8041 2.00000 266 -0.7917 2.00000 267 -0.7736 2.00000 268 -0.7703 2.00000 269 -0.7534 2.00000 270 -0.7497 2.00000 271 -0.7206 2.00000 272 -0.7125 2.00000 273 -0.6961 2.00000 274 -0.6890 2.00000 275 -0.6255 2.00000 276 -0.5900 2.00000 277 -0.5790 2.00000 278 -0.5393 2.00000 279 -0.5089 2.00000 280 -0.4904 2.00000 281 4.8528 0.00000 282 4.9723 0.00000 283 5.8756 0.00000 284 6.0299 0.00000 285 6.2849 0.00000 286 6.3646 0.00000 287 6.4905 0.00000 288 6.6427 0.00000 289 6.7000 0.00000 290 6.9125 0.00000 291 6.9510 0.00000 292 7.0169 0.00000 293 7.1852 0.00000 294 7.2069 0.00000 295 7.3002 0.00000 296 7.3125 0.00000 297 7.3567 0.00000 298 7.4872 0.00000 299 7.5290 0.00000 300 7.5684 0.00000 301 7.5839 0.00000 302 7.6435 0.00000 303 7.6981 0.00000 304 7.7641 0.00000 305 7.7771 0.00000 306 7.7800 0.00000 307 7.8390 0.00000 308 7.8919 0.00000 309 7.9476 0.00000 310 7.9654 0.00000 311 7.9836 0.00000 312 8.0279 0.00000 313 8.0536 0.00000 314 8.1136 0.00000 315 8.1272 0.00000 316 8.1525 0.00000 317 8.1739 0.00000 318 8.2031 0.00000 319 8.2206 0.00000 320 8.2302 0.00000 321 8.2912 0.00000 322 8.3075 0.00000 323 8.3880 0.00000 324 8.4240 0.00000 325 8.4337 0.00000 326 8.4893 0.00000 327 8.5043 0.00000 328 8.5599 0.00000 329 8.5790 0.00000 330 8.6006 0.00000 331 8.6168 0.00000 332 8.6861 0.00000 333 8.6878 0.00000 334 8.7369 0.00000 335 8.7514 0.00000 336 8.7861 0.00000 337 8.8144 0.00000 338 8.8347 0.00000 339 8.8591 0.00000 340 8.8826 0.00000 341 8.9078 0.00000 342 8.9395 0.00000 343 8.9497 0.00000 344 9.0219 0.00000 345 9.0746 0.00000 346 9.0940 0.00000 347 9.1085 0.00000 348 9.1444 0.00000 349 9.1873 0.00000 350 9.2232 0.00000 351 9.2517 0.00000 352 9.2720 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9561 2.00000 2 -27.9561 2.00000 3 -27.7114 2.00000 4 -27.7114 2.00000 5 -27.6278 2.00000 6 -27.6277 2.00000 7 -27.6206 2.00000 8 -27.6205 2.00000 9 -23.3645 2.00000 10 -23.3573 2.00000 11 -23.3009 2.00000 12 -23.2933 2.00000 13 -23.1844 2.00000 14 -23.1746 2.00000 15 -23.1226 2.00000 16 -23.1191 2.00000 17 -20.6033 2.00000 18 -20.5939 2.00000 19 -20.3800 2.00000 20 -20.3639 2.00000 21 -19.8515 2.00000 22 -19.8511 2.00000 23 -19.7690 2.00000 24 -19.7687 2.00000 25 -19.7486 2.00000 26 -19.7415 2.00000 27 -19.6924 2.00000 28 -19.6897 2.00000 29 -19.6756 2.00000 30 -19.6670 2.00000 31 -19.6534 2.00000 32 -19.6426 2.00000 33 -19.6121 2.00000 34 -19.5889 2.00000 35 -19.4965 2.00000 36 -19.4894 2.00000 37 -19.3873 2.00000 38 -19.3777 2.00000 39 -19.2049 2.00000 40 -19.1733 2.00000 41 -19.1484 2.00000 42 -19.1166 2.00000 43 -19.0931 2.00000 44 -19.0752 2.00000 45 -19.0704 2.00000 46 -19.0630 2.00000 47 -19.0625 2.00000 48 -19.0480 2.00000 49 -19.0453 2.00000 50 -19.0340 2.00000 51 -19.0089 2.00000 52 -18.9957 2.00000 53 -18.9765 2.00000 54 -18.9358 2.00000 55 -18.9067 2.00000 56 -18.9015 2.00000 57 -18.8788 2.00000 58 -18.8767 2.00000 59 -18.8651 2.00000 60 -18.8562 2.00000 61 -18.8194 2.00000 62 -18.8085 2.00000 63 -13.3995 2.00000 64 -13.3981 2.00000 65 -12.9921 2.00000 66 -12.9884 2.00000 67 -12.9663 2.00000 68 -12.9645 2.00000 69 -12.8374 2.00000 70 -12.8350 2.00000 71 -11.4878 2.00000 72 -11.4866 2.00000 73 -11.4631 2.00000 74 -11.4625 2.00000 75 -11.4268 2.00000 76 -11.4268 2.00000 77 -11.2472 2.00000 78 -11.2438 2.00000 79 -11.2324 2.00000 80 -11.2303 2.00000 81 -11.2239 2.00000 82 -11.2164 2.00000 83 -11.2107 2.00000 84 -11.2050 2.00000 85 -11.1719 2.00000 86 -11.1705 2.00000 87 -11.1404 2.00000 88 -11.1375 2.00000 89 -11.1285 2.00000 90 -11.1260 2.00000 91 -11.1254 2.00000 92 -11.1174 2.00000 93 -11.1095 2.00000 94 -11.1080 2.00000 95 -9.4751 2.00000 96 -9.2633 2.00000 97 -9.2203 2.00000 98 -9.0897 2.00000 99 -9.0824 2.00000 100 -8.9074 2.00000 101 -8.8765 2.00000 102 -8.6303 2.00000 103 -8.4177 2.00000 104 -8.4040 2.00000 105 -8.2817 2.00000 106 -8.2511 2.00000 107 -7.8097 2.00000 108 -7.7659 2.00000 109 -7.7465 2.00000 110 -7.7415 2.00000 111 -7.6372 2.00000 112 -7.5810 2.00000 113 -7.5795 2.00000 114 -7.5764 2.00000 115 -7.5576 2.00000 116 -7.5141 2.00000 117 -7.4945 2.00000 118 -7.4854 2.00000 119 -7.4326 2.00000 120 -7.4281 2.00000 121 -7.3849 2.00000 122 -7.3453 2.00000 123 -7.3066 2.00000 124 -7.2125 2.00000 125 -7.0087 2.00000 126 -6.9370 2.00000 127 -6.9366 2.00000 128 -6.9024 2.00000 129 -6.7681 2.00000 130 -6.7264 2.00000 131 -6.6014 2.00000 132 -6.5820 2.00000 133 -6.5648 2.00000 134 -6.4959 2.00000 135 -6.4898 2.00000 136 -6.4326 2.00000 137 -6.4293 2.00000 138 -6.4090 2.00000 139 -6.2809 2.00000 140 -6.2272 2.00000 141 -6.2149 2.00000 142 -6.1797 2.00000 143 -6.1512 2.00000 144 -6.1314 2.00000 145 -6.0282 2.00000 146 -5.9568 2.00000 147 -5.7993 2.00000 148 -5.7853 2.00000 149 -5.5891 2.00000 150 -5.5743 2.00000 151 -5.3877 2.00000 152 -5.3802 2.00000 153 -5.3077 2.00000 154 -5.2755 2.00000 155 -4.9593 2.00000 156 -4.9153 2.00000 157 -4.8006 2.00000 158 -4.7662 2.00000 159 -4.7347 2.00000 160 -4.5589 2.00000 161 -4.5379 2.00000 162 -4.5239 2.00000 163 -4.4450 2.00000 164 -4.3078 2.00000 165 -4.2655 2.00000 166 -4.2646 2.00000 167 -4.1368 2.00000 168 -4.0592 2.00000 169 -3.9557 2.00000 170 -3.7863 2.00000 171 -3.6516 2.00000 172 -3.6364 2.00000 173 -3.5857 2.00000 174 -3.5239 2.00000 175 -3.5214 2.00000 176 -3.4776 2.00000 177 -3.4497 2.00000 178 -3.4454 2.00000 179 -3.4281 2.00000 180 -3.3764 2.00000 181 -3.2976 2.00000 182 -3.2840 2.00000 183 -3.2521 2.00000 184 -3.2335 2.00000 185 -3.2278 2.00000 186 -3.1571 2.00000 187 -3.1447 2.00000 188 -3.1327 2.00000 189 -3.1142 2.00000 190 -3.1078 2.00000 191 -3.0134 2.00000 192 -3.0059 2.00000 193 -2.9970 2.00000 194 -2.9457 2.00000 195 -2.9380 2.00000 196 -2.9251 2.00000 197 -2.9096 2.00000 198 -2.9033 2.00000 199 -2.8000 2.00000 200 -2.7909 2.00000 201 -2.7291 2.00000 202 -2.6473 2.00000 203 -2.6308 2.00000 204 -2.6262 2.00000 205 -2.6016 2.00000 206 -2.5958 2.00000 207 -2.5937 2.00000 208 -2.4828 2.00000 209 -2.4576 2.00000 210 -2.4258 2.00000 211 -2.3852 2.00000 212 -2.3793 2.00000 213 -2.3391 2.00000 214 -2.2994 2.00000 215 -2.2929 2.00000 216 -2.2860 2.00000 217 -2.2635 2.00000 218 -2.2278 2.00000 219 -2.1205 2.00000 220 -2.0753 2.00000 221 -2.0671 2.00000 222 -2.0297 2.00000 223 -2.0185 2.00000 224 -1.8413 2.00000 225 -1.8169 2.00000 226 -1.8127 2.00000 227 -1.7539 2.00000 228 -1.7447 2.00000 229 -1.6600 2.00000 230 -1.6364 2.00000 231 -1.6173 2.00000 232 -1.5945 2.00000 233 -1.5673 2.00000 234 -1.5463 2.00000 235 -1.5319 2.00000 236 -1.5229 2.00000 237 -1.4751 2.00000 238 -1.4561 2.00000 239 -1.3607 2.00000 240 -1.3581 2.00000 241 -1.3361 2.00000 242 -1.3255 2.00000 243 -1.3218 2.00000 244 -1.2382 2.00000 245 -1.2166 2.00000 246 -1.1396 2.00000 247 -1.1101 2.00000 248 -1.1026 2.00000 249 -1.0648 2.00000 250 -1.0566 2.00000 251 -1.0385 2.00000 252 -1.0376 2.00000 253 -1.0137 2.00000 254 -1.0134 2.00000 255 -0.9866 2.00000 256 -0.9336 2.00000 257 -0.9249 2.00000 258 -0.9220 2.00000 259 -0.9135 2.00000 260 -0.9080 2.00000 261 -0.8583 2.00000 262 -0.8479 2.00000 263 -0.8417 2.00000 264 -0.8412 2.00000 265 -0.8167 2.00000 266 -0.7943 2.00000 267 -0.7927 2.00000 268 -0.7923 2.00000 269 -0.7501 2.00000 270 -0.7425 2.00000 271 -0.7139 2.00000 272 -0.7111 2.00000 273 -0.6961 2.00000 274 -0.6868 2.00000 275 -0.6244 2.00000 276 -0.6085 2.00000 277 -0.5756 2.00000 278 -0.5434 2.00000 279 -0.4938 2.00000 280 -0.4877 2.00000 281 5.0041 0.00000 282 5.1850 0.00000 283 5.2689 0.00000 284 6.0436 0.00000 285 6.2486 0.00000 286 6.4437 0.00000 287 6.5638 0.00000 288 6.6432 0.00000 289 6.7628 0.00000 290 6.7933 0.00000 291 7.0416 0.00000 292 7.0825 0.00000 293 7.1812 0.00000 294 7.2297 0.00000 295 7.3151 0.00000 296 7.4069 0.00000 297 7.4949 0.00000 298 7.5031 0.00000 299 7.5081 0.00000 300 7.5554 0.00000 301 7.5583 0.00000 302 7.6716 0.00000 303 7.7117 0.00000 304 7.7653 0.00000 305 7.7910 0.00000 306 7.7932 0.00000 307 7.8084 0.00000 308 7.8815 0.00000 309 7.8844 0.00000 310 7.9191 0.00000 311 7.9542 0.00000 312 7.9923 0.00000 313 8.0532 0.00000 314 8.0642 0.00000 315 8.0970 0.00000 316 8.1772 0.00000 317 8.2227 0.00000 318 8.2400 0.00000 319 8.2419 0.00000 320 8.2694 0.00000 321 8.2958 0.00000 322 8.3641 0.00000 323 8.3649 0.00000 324 8.4070 0.00000 325 8.4248 0.00000 326 8.4545 0.00000 327 8.4908 0.00000 328 8.5215 0.00000 329 8.5618 0.00000 330 8.5738 0.00000 331 8.6028 0.00000 332 8.6721 0.00000 333 8.7245 0.00000 334 8.7311 0.00000 335 8.7374 0.00000 336 8.7741 0.00000 337 8.7809 0.00000 338 8.7921 0.00000 339 8.8077 0.00000 340 8.9270 0.00000 341 8.9303 0.00000 342 8.9587 0.00000 343 8.9890 0.00000 344 9.0044 0.00000 345 9.0221 0.00000 346 9.0432 0.00000 347 9.0749 0.00000 348 9.1859 0.00000 349 9.2173 0.00000 350 9.2198 0.00000 351 9.2522 0.00000 352 9.2972 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9561 2.00000 2 -27.9561 2.00000 3 -27.7114 2.00000 4 -27.7114 2.00000 5 -27.6278 2.00000 6 -27.6277 2.00000 7 -27.6206 2.00000 8 -27.6205 2.00000 9 -23.3659 2.00000 10 -23.3550 2.00000 11 -23.2987 2.00000 12 -23.2950 2.00000 13 -23.1834 2.00000 14 -23.1762 2.00000 15 -23.1240 2.00000 16 -23.1178 2.00000 17 -20.5990 2.00000 18 -20.5980 2.00000 19 -20.3752 2.00000 20 -20.3689 2.00000 21 -19.8555 2.00000 22 -19.8495 2.00000 23 -19.7922 2.00000 24 -19.7675 2.00000 25 -19.7525 2.00000 26 -19.7093 2.00000 27 -19.6917 2.00000 28 -19.6887 2.00000 29 -19.6832 2.00000 30 -19.6687 2.00000 31 -19.6496 2.00000 32 -19.6235 2.00000 33 -19.6066 2.00000 34 -19.6060 2.00000 35 -19.5299 2.00000 36 -19.4528 2.00000 37 -19.4092 2.00000 38 -19.3529 2.00000 39 -19.2037 2.00000 40 -19.1627 2.00000 41 -19.1427 2.00000 42 -19.1294 2.00000 43 -19.0947 2.00000 44 -19.0778 2.00000 45 -19.0704 2.00000 46 -19.0629 2.00000 47 -19.0601 2.00000 48 -19.0545 2.00000 49 -19.0493 2.00000 50 -19.0333 2.00000 51 -19.0039 2.00000 52 -18.9993 2.00000 53 -18.9772 2.00000 54 -18.9355 2.00000 55 -18.9096 2.00000 56 -18.9025 2.00000 57 -18.8788 2.00000 58 -18.8782 2.00000 59 -18.8677 2.00000 60 -18.8530 2.00000 61 -18.8167 2.00000 62 -18.8093 2.00000 63 -13.4028 2.00000 64 -13.4027 2.00000 65 -12.9884 2.00000 66 -12.9848 2.00000 67 -12.9621 2.00000 68 -12.9620 2.00000 69 -12.8371 2.00000 70 -12.8352 2.00000 71 -11.4889 2.00000 72 -11.4878 2.00000 73 -11.4640 2.00000 74 -11.4623 2.00000 75 -11.4316 2.00000 76 -11.4311 2.00000 77 -11.2454 2.00000 78 -11.2408 2.00000 79 -11.2320 2.00000 80 -11.2303 2.00000 81 -11.2224 2.00000 82 -11.2166 2.00000 83 -11.2122 2.00000 84 -11.2052 2.00000 85 -11.1708 2.00000 86 -11.1706 2.00000 87 -11.1400 2.00000 88 -11.1376 2.00000 89 -11.1288 2.00000 90 -11.1269 2.00000 91 -11.1238 2.00000 92 -11.1187 2.00000 93 -11.1095 2.00000 94 -11.1074 2.00000 95 -9.3883 2.00000 96 -9.2336 2.00000 97 -9.1746 2.00000 98 -9.1516 2.00000 99 -8.9895 2.00000 100 -8.9573 2.00000 101 -8.9402 2.00000 102 -8.8049 2.00000 103 -8.4102 2.00000 104 -8.4073 2.00000 105 -8.2748 2.00000 106 -8.2674 2.00000 107 -7.7846 2.00000 108 -7.7772 2.00000 109 -7.7537 2.00000 110 -7.7508 2.00000 111 -7.6415 2.00000 112 -7.6051 2.00000 113 -7.5796 2.00000 114 -7.5544 2.00000 115 -7.5313 2.00000 116 -7.5110 2.00000 117 -7.5084 2.00000 118 -7.4633 2.00000 119 -7.4600 2.00000 120 -7.4117 2.00000 121 -7.3693 2.00000 122 -7.3146 2.00000 123 -7.2971 2.00000 124 -7.2142 2.00000 125 -7.0060 2.00000 126 -7.0044 2.00000 127 -6.8736 2.00000 128 -6.8362 2.00000 129 -6.7274 2.00000 130 -6.7225 2.00000 131 -6.6191 2.00000 132 -6.5864 2.00000 133 -6.5611 2.00000 134 -6.4937 2.00000 135 -6.4786 2.00000 136 -6.4143 2.00000 137 -6.3660 2.00000 138 -6.3485 2.00000 139 -6.3263 2.00000 140 -6.3162 2.00000 141 -6.2937 2.00000 142 -6.1800 2.00000 143 -6.1633 2.00000 144 -6.1560 2.00000 145 -5.9895 2.00000 146 -5.9864 2.00000 147 -5.8215 2.00000 148 -5.7498 2.00000 149 -5.6075 2.00000 150 -5.5886 2.00000 151 -5.3979 2.00000 152 -5.3006 2.00000 153 -5.2900 2.00000 154 -5.2787 2.00000 155 -4.9977 2.00000 156 -4.9247 2.00000 157 -4.8507 2.00000 158 -4.7299 2.00000 159 -4.6836 2.00000 160 -4.6298 2.00000 161 -4.5189 2.00000 162 -4.4795 2.00000 163 -4.4468 2.00000 164 -4.2992 2.00000 165 -4.2811 2.00000 166 -4.2354 2.00000 167 -4.1534 2.00000 168 -4.0447 2.00000 169 -3.9183 2.00000 170 -3.8812 2.00000 171 -3.6544 2.00000 172 -3.5918 2.00000 173 -3.5816 2.00000 174 -3.5731 2.00000 175 -3.5199 2.00000 176 -3.4648 2.00000 177 -3.4378 2.00000 178 -3.4356 2.00000 179 -3.4305 2.00000 180 -3.3883 2.00000 181 -3.2466 2.00000 182 -3.2280 2.00000 183 -3.2118 2.00000 184 -3.1932 2.00000 185 -3.1846 2.00000 186 -3.1593 2.00000 187 -3.1490 2.00000 188 -3.1299 2.00000 189 -3.0979 2.00000 190 -3.0977 2.00000 191 -3.0858 2.00000 192 -3.0257 2.00000 193 -3.0229 2.00000 194 -2.9817 2.00000 195 -2.9506 2.00000 196 -2.9001 2.00000 197 -2.8626 2.00000 198 -2.8577 2.00000 199 -2.8547 2.00000 200 -2.7887 2.00000 201 -2.7317 2.00000 202 -2.7044 2.00000 203 -2.6629 2.00000 204 -2.6600 2.00000 205 -2.6409 2.00000 206 -2.5960 2.00000 207 -2.5690 2.00000 208 -2.5603 2.00000 209 -2.4682 2.00000 210 -2.4660 2.00000 211 -2.4347 2.00000 212 -2.4063 2.00000 213 -2.3092 2.00000 214 -2.2776 2.00000 215 -2.2591 2.00000 216 -2.2422 2.00000 217 -2.2287 2.00000 218 -2.1829 2.00000 219 -2.0841 2.00000 220 -2.0777 2.00000 221 -2.0215 2.00000 222 -2.0065 2.00000 223 -1.8630 2.00000 224 -1.8341 2.00000 225 -1.8225 2.00000 226 -1.8064 2.00000 227 -1.8012 2.00000 228 -1.7198 2.00000 229 -1.6804 2.00000 230 -1.6627 2.00000 231 -1.6378 2.00000 232 -1.6100 2.00000 233 -1.5977 2.00000 234 -1.5911 2.00000 235 -1.5693 2.00000 236 -1.5658 2.00000 237 -1.5152 2.00000 238 -1.4752 2.00000 239 -1.3665 2.00000 240 -1.3320 2.00000 241 -1.3301 2.00000 242 -1.3265 2.00000 243 -1.2356 2.00000 244 -1.2154 2.00000 245 -1.1713 2.00000 246 -1.1345 2.00000 247 -1.1306 2.00000 248 -1.1206 2.00000 249 -1.0961 2.00000 250 -1.0605 2.00000 251 -1.0487 2.00000 252 -1.0426 2.00000 253 -1.0067 2.00000 254 -0.9905 2.00000 255 -0.9767 2.00000 256 -0.9725 2.00000 257 -0.9436 2.00000 258 -0.9187 2.00000 259 -0.9161 2.00000 260 -0.9106 2.00000 261 -0.8901 2.00000 262 -0.8431 2.00000 263 -0.8317 2.00000 264 -0.8281 2.00000 265 -0.8201 2.00000 266 -0.8167 2.00000 267 -0.7972 2.00000 268 -0.7920 2.00000 269 -0.7642 2.00000 270 -0.7632 2.00000 271 -0.7608 2.00000 272 -0.7340 2.00000 273 -0.7069 2.00000 274 -0.6537 2.00000 275 -0.6087 2.00000 276 -0.5829 2.00000 277 -0.5767 2.00000 278 -0.5687 2.00000 279 -0.4978 2.00000 280 -0.4760 2.00000 281 5.0738 0.00000 282 5.1935 0.00000 283 5.9176 0.00000 284 6.0290 0.00000 285 6.0978 0.00000 286 6.1732 0.00000 287 6.5857 0.00000 288 6.6448 0.00000 289 6.7300 0.00000 290 6.8982 0.00000 291 6.9198 0.00000 292 6.9975 0.00000 293 7.0267 0.00000 294 7.0662 0.00000 295 7.2753 0.00000 296 7.3033 0.00000 297 7.3350 0.00000 298 7.4804 0.00000 299 7.4949 0.00000 300 7.5271 0.00000 301 7.5544 0.00000 302 7.5990 0.00000 303 7.6606 0.00000 304 7.7296 0.00000 305 7.7496 0.00000 306 7.7533 0.00000 307 7.8551 0.00000 308 7.8776 0.00000 309 7.9589 0.00000 310 7.9781 0.00000 311 8.0077 0.00000 312 8.0209 0.00000 313 8.0639 0.00000 314 8.0765 0.00000 315 8.0868 0.00000 316 8.1255 0.00000 317 8.1358 0.00000 318 8.1854 0.00000 319 8.2468 0.00000 320 8.3281 0.00000 321 8.3421 0.00000 322 8.3629 0.00000 323 8.4042 0.00000 324 8.4480 0.00000 325 8.5120 0.00000 326 8.5197 0.00000 327 8.5408 0.00000 328 8.5452 0.00000 329 8.5711 0.00000 330 8.6569 0.00000 331 8.6619 0.00000 332 8.6789 0.00000 333 8.7104 0.00000 334 8.7360 0.00000 335 8.8215 0.00000 336 8.8242 0.00000 337 8.8431 0.00000 338 8.8744 0.00000 339 8.9111 0.00000 340 8.9216 0.00000 341 8.9685 0.00000 342 8.9780 0.00000 343 8.9834 0.00000 344 9.0738 0.00000 345 9.0857 0.00000 346 9.1126 0.00000 347 9.1291 0.00000 348 9.1593 0.00000 349 9.1745 0.00000 350 9.2156 0.00000 351 9.2849 0.00000 352 9.2922 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9561 2.00000 2 -27.9561 2.00000 3 -27.7114 2.00000 4 -27.7114 2.00000 5 -27.6278 2.00000 6 -27.6277 2.00000 7 -27.6206 2.00000 8 -27.6206 2.00000 9 -23.3651 2.00000 10 -23.3560 2.00000 11 -23.2997 2.00000 12 -23.2941 2.00000 13 -23.1842 2.00000 14 -23.1756 2.00000 15 -23.1235 2.00000 16 -23.1185 2.00000 17 -20.5993 2.00000 18 -20.5982 2.00000 19 -20.3754 2.00000 20 -20.3690 2.00000 21 -19.8550 2.00000 22 -19.8527 2.00000 23 -19.7829 2.00000 24 -19.7688 2.00000 25 -19.7561 2.00000 26 -19.7111 2.00000 27 -19.6990 2.00000 28 -19.6864 2.00000 29 -19.6855 2.00000 30 -19.6614 2.00000 31 -19.6460 2.00000 32 -19.6330 2.00000 33 -19.6062 2.00000 34 -19.6034 2.00000 35 -19.5274 2.00000 36 -19.4536 2.00000 37 -19.4102 2.00000 38 -19.3519 2.00000 39 -19.2034 2.00000 40 -19.1683 2.00000 41 -19.1450 2.00000 42 -19.1247 2.00000 43 -19.0918 2.00000 44 -19.0760 2.00000 45 -19.0743 2.00000 46 -19.0585 2.00000 47 -19.0583 2.00000 48 -19.0541 2.00000 49 -19.0514 2.00000 50 -19.0364 2.00000 51 -19.0068 2.00000 52 -18.9981 2.00000 53 -18.9766 2.00000 54 -18.9351 2.00000 55 -18.9109 2.00000 56 -18.9015 2.00000 57 -18.8789 2.00000 58 -18.8779 2.00000 59 -18.8664 2.00000 60 -18.8551 2.00000 61 -18.8175 2.00000 62 -18.8087 2.00000 63 -13.4031 2.00000 64 -13.4024 2.00000 65 -12.9870 2.00000 66 -12.9863 2.00000 67 -12.9621 2.00000 68 -12.9619 2.00000 69 -12.8362 2.00000 70 -12.8358 2.00000 71 -11.4887 2.00000 72 -11.4882 2.00000 73 -11.4636 2.00000 74 -11.4626 2.00000 75 -11.4316 2.00000 76 -11.4311 2.00000 77 -11.2432 2.00000 78 -11.2431 2.00000 79 -11.2327 2.00000 80 -11.2323 2.00000 81 -11.2179 2.00000 82 -11.2169 2.00000 83 -11.2106 2.00000 84 -11.2093 2.00000 85 -11.1705 2.00000 86 -11.1704 2.00000 87 -11.1392 2.00000 88 -11.1389 2.00000 89 -11.1279 2.00000 90 -11.1276 2.00000 91 -11.1216 2.00000 92 -11.1214 2.00000 93 -11.1083 2.00000 94 -11.1080 2.00000 95 -9.3925 2.00000 96 -9.2105 2.00000 97 -9.1761 2.00000 98 -9.1576 2.00000 99 -8.9820 2.00000 100 -8.9626 2.00000 101 -8.9616 2.00000 102 -8.7967 2.00000 103 -8.4104 2.00000 104 -8.4080 2.00000 105 -8.2744 2.00000 106 -8.2656 2.00000 107 -7.7869 2.00000 108 -7.7715 2.00000 109 -7.7521 2.00000 110 -7.7500 2.00000 111 -7.6386 2.00000 112 -7.6242 2.00000 113 -7.5775 2.00000 114 -7.5516 2.00000 115 -7.5421 2.00000 116 -7.4996 2.00000 117 -7.4883 2.00000 118 -7.4809 2.00000 119 -7.4301 2.00000 120 -7.4281 2.00000 121 -7.3770 2.00000 122 -7.3139 2.00000 123 -7.3117 2.00000 124 -7.2014 2.00000 125 -7.0520 2.00000 126 -6.9871 2.00000 127 -6.8671 2.00000 128 -6.8419 2.00000 129 -6.7081 2.00000 130 -6.6610 2.00000 131 -6.6402 2.00000 132 -6.6371 2.00000 133 -6.5250 2.00000 134 -6.5169 2.00000 135 -6.4889 2.00000 136 -6.4245 2.00000 137 -6.3533 2.00000 138 -6.3526 2.00000 139 -6.3467 2.00000 140 -6.3003 2.00000 141 -6.2505 2.00000 142 -6.1883 2.00000 143 -6.1787 2.00000 144 -6.1626 2.00000 145 -6.0059 2.00000 146 -5.9699 2.00000 147 -5.7994 2.00000 148 -5.7699 2.00000 149 -5.6066 2.00000 150 -5.5704 2.00000 151 -5.3975 2.00000 152 -5.3069 2.00000 153 -5.3028 2.00000 154 -5.2829 2.00000 155 -4.9645 2.00000 156 -4.9639 2.00000 157 -4.8142 2.00000 158 -4.7614 2.00000 159 -4.6979 2.00000 160 -4.5796 2.00000 161 -4.5158 2.00000 162 -4.5035 2.00000 163 -4.4582 2.00000 164 -4.3084 2.00000 165 -4.2635 2.00000 166 -4.2550 2.00000 167 -4.1515 2.00000 168 -4.0488 2.00000 169 -3.9098 2.00000 170 -3.8843 2.00000 171 -3.6567 2.00000 172 -3.6165 2.00000 173 -3.6027 2.00000 174 -3.5109 2.00000 175 -3.5013 2.00000 176 -3.4986 2.00000 177 -3.4417 2.00000 178 -3.4346 2.00000 179 -3.4269 2.00000 180 -3.3906 2.00000 181 -3.2499 2.00000 182 -3.2184 2.00000 183 -3.2010 2.00000 184 -3.1911 2.00000 185 -3.1609 2.00000 186 -3.1503 2.00000 187 -3.1403 2.00000 188 -3.1380 2.00000 189 -3.1135 2.00000 190 -3.1054 2.00000 191 -3.1037 2.00000 192 -3.0509 2.00000 193 -3.0458 2.00000 194 -2.9404 2.00000 195 -2.9104 2.00000 196 -2.9051 2.00000 197 -2.8769 2.00000 198 -2.8505 2.00000 199 -2.8133 2.00000 200 -2.7921 2.00000 201 -2.7253 2.00000 202 -2.7246 2.00000 203 -2.7007 2.00000 204 -2.6796 2.00000 205 -2.6295 2.00000 206 -2.6165 2.00000 207 -2.5820 2.00000 208 -2.5793 2.00000 209 -2.4412 2.00000 210 -2.4267 2.00000 211 -2.4231 2.00000 212 -2.3643 2.00000 213 -2.3131 2.00000 214 -2.3033 2.00000 215 -2.2766 2.00000 216 -2.2512 2.00000 217 -2.2147 2.00000 218 -2.2084 2.00000 219 -2.0828 2.00000 220 -2.0756 2.00000 221 -2.0237 2.00000 222 -2.0040 2.00000 223 -1.8687 2.00000 224 -1.8341 2.00000 225 -1.8275 2.00000 226 -1.8191 2.00000 227 -1.7971 2.00000 228 -1.7196 2.00000 229 -1.6854 2.00000 230 -1.6637 2.00000 231 -1.6265 2.00000 232 -1.6047 2.00000 233 -1.6035 2.00000 234 -1.5820 2.00000 235 -1.5653 2.00000 236 -1.5642 2.00000 237 -1.5008 2.00000 238 -1.4963 2.00000 239 -1.3499 2.00000 240 -1.3450 2.00000 241 -1.3402 2.00000 242 -1.3272 2.00000 243 -1.2338 2.00000 244 -1.2272 2.00000 245 -1.2023 2.00000 246 -1.1358 2.00000 247 -1.0999 2.00000 248 -1.0982 2.00000 249 -1.0759 2.00000 250 -1.0751 2.00000 251 -1.0580 2.00000 252 -1.0470 2.00000 253 -1.0167 2.00000 254 -1.0048 2.00000 255 -0.9587 2.00000 256 -0.9501 2.00000 257 -0.9451 2.00000 258 -0.9307 2.00000 259 -0.9078 2.00000 260 -0.8937 2.00000 261 -0.8764 2.00000 262 -0.8616 2.00000 263 -0.8438 2.00000 264 -0.8302 2.00000 265 -0.8204 2.00000 266 -0.8115 2.00000 267 -0.8018 2.00000 268 -0.7830 2.00000 269 -0.7665 2.00000 270 -0.7564 2.00000 271 -0.7466 2.00000 272 -0.7448 2.00000 273 -0.6971 2.00000 274 -0.6904 2.00000 275 -0.6332 2.00000 276 -0.5871 2.00000 277 -0.5696 2.00000 278 -0.5341 2.00000 279 -0.5012 2.00000 280 -0.4888 2.00000 281 5.2094 0.00000 282 5.3395 0.00000 283 5.6521 0.00000 284 5.7118 0.00000 285 6.2910 0.00000 286 6.3267 0.00000 287 6.4048 0.00000 288 6.5021 0.00000 289 6.7647 0.00000 290 6.8267 0.00000 291 6.9079 0.00000 292 7.0942 0.00000 293 7.1330 0.00000 294 7.2537 0.00000 295 7.2823 0.00000 296 7.3369 0.00000 297 7.3494 0.00000 298 7.4112 0.00000 299 7.4462 0.00000 300 7.5666 0.00000 301 7.5694 0.00000 302 7.5866 0.00000 303 7.6760 0.00000 304 7.7672 0.00000 305 7.7911 0.00000 306 7.8236 0.00000 307 7.8642 0.00000 308 7.9314 0.00000 309 7.9430 0.00000 310 7.9532 0.00000 311 7.9877 0.00000 312 8.0345 0.00000 313 8.0618 0.00000 314 8.0835 0.00000 315 8.0946 0.00000 316 8.1322 0.00000 317 8.1340 0.00000 318 8.1766 0.00000 319 8.2156 0.00000 320 8.2472 0.00000 321 8.2762 0.00000 322 8.3072 0.00000 323 8.3650 0.00000 324 8.4604 0.00000 325 8.4711 0.00000 326 8.4724 0.00000 327 8.5146 0.00000 328 8.5551 0.00000 329 8.6254 0.00000 330 8.6328 0.00000 331 8.6707 0.00000 332 8.6965 0.00000 333 8.7243 0.00000 334 8.7840 0.00000 335 8.7850 0.00000 336 8.8135 0.00000 337 8.8140 0.00000 338 8.8421 0.00000 339 8.8800 0.00000 340 8.9130 0.00000 341 9.0059 0.00000 342 9.0157 0.00000 343 9.0408 0.00000 344 9.0568 0.00000 345 9.0690 0.00000 346 9.1058 0.00000 347 9.1553 0.00000 348 9.1746 0.00000 349 9.2020 0.00000 350 9.2503 0.00000 351 9.2842 0.00000 352 9.2955 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9561 2.00000 2 -27.9561 2.00000 3 -27.7114 2.00000 4 -27.7114 2.00000 5 -27.6278 2.00000 6 -27.6277 2.00000 7 -27.6206 2.00000 8 -27.6205 2.00000 9 -23.3641 2.00000 10 -23.3569 2.00000 11 -23.3007 2.00000 12 -23.2931 2.00000 13 -23.1848 2.00000 14 -23.1749 2.00000 15 -23.1228 2.00000 16 -23.1193 2.00000 17 -20.5992 2.00000 18 -20.5981 2.00000 19 -20.3753 2.00000 20 -20.3691 2.00000 21 -19.8574 2.00000 22 -19.8519 2.00000 23 -19.7709 2.00000 24 -19.7670 2.00000 25 -19.7654 2.00000 26 -19.7098 2.00000 27 -19.7087 2.00000 28 -19.6897 2.00000 29 -19.6837 2.00000 30 -19.6569 2.00000 31 -19.6385 2.00000 32 -19.6377 2.00000 33 -19.6063 2.00000 34 -19.6016 2.00000 35 -19.5294 2.00000 36 -19.4550 2.00000 37 -19.4104 2.00000 38 -19.3500 2.00000 39 -19.2030 2.00000 40 -19.1726 2.00000 41 -19.1490 2.00000 42 -19.1181 2.00000 43 -19.0898 2.00000 44 -19.0774 2.00000 45 -19.0683 2.00000 46 -19.0640 2.00000 47 -19.0581 2.00000 48 -19.0565 2.00000 49 -19.0474 2.00000 50 -19.0352 2.00000 51 -19.0113 2.00000 52 -18.9970 2.00000 53 -18.9767 2.00000 54 -18.9347 2.00000 55 -18.9122 2.00000 56 -18.9017 2.00000 57 -18.8792 2.00000 58 -18.8768 2.00000 59 -18.8641 2.00000 60 -18.8571 2.00000 61 -18.8182 2.00000 62 -18.8081 2.00000 63 -13.4035 2.00000 64 -13.4021 2.00000 65 -12.9874 2.00000 66 -12.9860 2.00000 67 -12.9630 2.00000 68 -12.9607 2.00000 69 -12.8373 2.00000 70 -12.8347 2.00000 71 -11.4887 2.00000 72 -11.4884 2.00000 73 -11.4650 2.00000 74 -11.4612 2.00000 75 -11.4315 2.00000 76 -11.4313 2.00000 77 -11.2450 2.00000 78 -11.2407 2.00000 79 -11.2315 2.00000 80 -11.2309 2.00000 81 -11.2237 2.00000 82 -11.2164 2.00000 83 -11.2117 2.00000 84 -11.2062 2.00000 85 -11.1718 2.00000 86 -11.1703 2.00000 87 -11.1403 2.00000 88 -11.1372 2.00000 89 -11.1301 2.00000 90 -11.1259 2.00000 91 -11.1244 2.00000 92 -11.1181 2.00000 93 -11.1096 2.00000 94 -11.1071 2.00000 95 -9.3958 2.00000 96 -9.2004 2.00000 97 -9.1611 2.00000 98 -9.1485 2.00000 99 -9.0375 2.00000 100 -8.9744 2.00000 101 -8.9302 2.00000 102 -8.7898 2.00000 103 -8.4117 2.00000 104 -8.4095 2.00000 105 -8.2737 2.00000 106 -8.2644 2.00000 107 -7.7859 2.00000 108 -7.7588 2.00000 109 -7.7518 2.00000 110 -7.7429 2.00000 111 -7.6377 2.00000 112 -7.6364 2.00000 113 -7.5793 2.00000 114 -7.5665 2.00000 115 -7.5465 2.00000 116 -7.5056 2.00000 117 -7.5022 2.00000 118 -7.4418 2.00000 119 -7.4373 2.00000 120 -7.4036 2.00000 121 -7.4026 2.00000 122 -7.3423 2.00000 123 -7.3050 2.00000 124 -7.2040 2.00000 125 -7.0329 2.00000 126 -6.9740 2.00000 127 -6.8371 2.00000 128 -6.8137 2.00000 129 -6.7427 2.00000 130 -6.7413 2.00000 131 -6.6418 2.00000 132 -6.5787 2.00000 133 -6.5605 2.00000 134 -6.5189 2.00000 135 -6.4824 2.00000 136 -6.4182 2.00000 137 -6.3588 2.00000 138 -6.3382 2.00000 139 -6.3353 2.00000 140 -6.2969 2.00000 141 -6.2381 2.00000 142 -6.2275 2.00000 143 -6.1622 2.00000 144 -6.1580 2.00000 145 -6.0268 2.00000 146 -5.9446 2.00000 147 -5.7913 2.00000 148 -5.7846 2.00000 149 -5.6046 2.00000 150 -5.5550 2.00000 151 -5.3975 2.00000 152 -5.3449 2.00000 153 -5.3002 2.00000 154 -5.2581 2.00000 155 -4.9881 2.00000 156 -4.9462 2.00000 157 -4.8161 2.00000 158 -4.7550 2.00000 159 -4.7128 2.00000 160 -4.5424 2.00000 161 -4.5112 2.00000 162 -4.5093 2.00000 163 -4.4792 2.00000 164 -4.3204 2.00000 165 -4.2935 2.00000 166 -4.2304 2.00000 167 -4.1664 2.00000 168 -4.0387 2.00000 169 -3.8999 2.00000 170 -3.8784 2.00000 171 -3.6670 2.00000 172 -3.6614 2.00000 173 -3.5490 2.00000 174 -3.5084 2.00000 175 -3.5058 2.00000 176 -3.4920 2.00000 177 -3.4494 2.00000 178 -3.4467 2.00000 179 -3.4290 2.00000 180 -3.3982 2.00000 181 -3.2194 2.00000 182 -3.2045 2.00000 183 -3.2028 2.00000 184 -3.1976 2.00000 185 -3.1706 2.00000 186 -3.1518 2.00000 187 -3.1283 2.00000 188 -3.1070 2.00000 189 -3.1037 2.00000 190 -3.0949 2.00000 191 -3.0752 2.00000 192 -3.0489 2.00000 193 -3.0432 2.00000 194 -3.0093 2.00000 195 -2.9742 2.00000 196 -2.9025 2.00000 197 -2.8698 2.00000 198 -2.8304 2.00000 199 -2.7972 2.00000 200 -2.7947 2.00000 201 -2.7105 2.00000 202 -2.7047 2.00000 203 -2.6896 2.00000 204 -2.6764 2.00000 205 -2.6672 2.00000 206 -2.5920 2.00000 207 -2.5780 2.00000 208 -2.5702 2.00000 209 -2.4751 2.00000 210 -2.4384 2.00000 211 -2.4354 2.00000 212 -2.3730 2.00000 213 -2.3274 2.00000 214 -2.2843 2.00000 215 -2.2651 2.00000 216 -2.2416 2.00000 217 -2.2181 2.00000 218 -2.2030 2.00000 219 -2.0881 2.00000 220 -2.0723 2.00000 221 -2.0339 2.00000 222 -2.0060 2.00000 223 -1.8652 2.00000 224 -1.8432 2.00000 225 -1.8335 2.00000 226 -1.8231 2.00000 227 -1.7954 2.00000 228 -1.7099 2.00000 229 -1.6802 2.00000 230 -1.6763 2.00000 231 -1.6152 2.00000 232 -1.6134 2.00000 233 -1.5837 2.00000 234 -1.5776 2.00000 235 -1.5688 2.00000 236 -1.5651 2.00000 237 -1.5180 2.00000 238 -1.4783 2.00000 239 -1.3635 2.00000 240 -1.3479 2.00000 241 -1.3448 2.00000 242 -1.3256 2.00000 243 -1.2645 2.00000 244 -1.2505 2.00000 245 -1.1688 2.00000 246 -1.1344 2.00000 247 -1.0973 2.00000 248 -1.0913 2.00000 249 -1.0813 2.00000 250 -1.0493 2.00000 251 -1.0457 2.00000 252 -1.0450 2.00000 253 -1.0223 2.00000 254 -0.9969 2.00000 255 -0.9606 2.00000 256 -0.9488 2.00000 257 -0.9431 2.00000 258 -0.9248 2.00000 259 -0.9124 2.00000 260 -0.8911 2.00000 261 -0.8873 2.00000 262 -0.8531 2.00000 263 -0.8470 2.00000 264 -0.8352 2.00000 265 -0.8173 2.00000 266 -0.8103 2.00000 267 -0.8082 2.00000 268 -0.8069 2.00000 269 -0.7702 2.00000 270 -0.7480 2.00000 271 -0.7474 2.00000 272 -0.7267 2.00000 273 -0.7000 2.00000 274 -0.6865 2.00000 275 -0.6488 2.00000 276 -0.6018 2.00000 277 -0.5626 2.00000 278 -0.5364 2.00000 279 -0.4906 2.00000 280 -0.4855 2.00000 281 5.2908 0.00000 282 5.3771 0.00000 283 5.7269 0.00000 284 5.8379 0.00000 285 5.8720 0.00000 286 6.1156 0.00000 287 6.4535 0.00000 288 6.5894 0.00000 289 6.6389 0.00000 290 6.8219 0.00000 291 7.0720 0.00000 292 7.1163 0.00000 293 7.1820 0.00000 294 7.2576 0.00000 295 7.2807 0.00000 296 7.2952 0.00000 297 7.4231 0.00000 298 7.4412 0.00000 299 7.4879 0.00000 300 7.5151 0.00000 301 7.6289 0.00000 302 7.6978 0.00000 303 7.7439 0.00000 304 7.7666 0.00000 305 7.7767 0.00000 306 7.8663 0.00000 307 7.8774 0.00000 308 7.9061 0.00000 309 7.9184 0.00000 310 7.9694 0.00000 311 8.0005 0.00000 312 8.0369 0.00000 313 8.0639 0.00000 314 8.0679 0.00000 315 8.0896 0.00000 316 8.1539 0.00000 317 8.1641 0.00000 318 8.1676 0.00000 319 8.2107 0.00000 320 8.2294 0.00000 321 8.2417 0.00000 322 8.2883 0.00000 323 8.2954 0.00000 324 8.3172 0.00000 325 8.4231 0.00000 326 8.5303 0.00000 327 8.5336 0.00000 328 8.6061 0.00000 329 8.6121 0.00000 330 8.6416 0.00000 331 8.6848 0.00000 332 8.7002 0.00000 333 8.7312 0.00000 334 8.7380 0.00000 335 8.7657 0.00000 336 8.7787 0.00000 337 8.7949 0.00000 338 8.8111 0.00000 339 8.8444 0.00000 340 8.9933 0.00000 341 9.0007 0.00000 342 9.0015 0.00000 343 9.0448 0.00000 344 9.0604 0.00000 345 9.1138 0.00000 346 9.1541 0.00000 347 9.1772 0.00000 348 9.1784 0.00000 349 9.2081 0.00000 350 9.2108 0.00000 351 9.3128 0.00000 352 9.3346 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.727 0.160 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.160 -2.166 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.718 -0.000 -0.000 -16.472 -0.000 -0.000 -0.000 -0.001 -0.000 -16.720 0.002 -0.000 -16.475 0.002 -0.002 -0.003 -0.000 0.002 -16.719 -0.000 0.002 -16.473 -0.000 -0.000 -16.472 -0.000 -0.000 -16.223 -0.000 -0.000 -0.000 -0.001 -0.000 -16.475 0.002 -0.000 -16.226 0.002 -0.002 -0.003 -0.000 0.002 -16.473 -0.000 0.002 -16.224 -0.000 -0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.002 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.000 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.009 -0.050 0.000 0.009 0.051 0.000 0.000 0.001 -0.001 0.000 -0.006 0.229 0.000 0.055 0.088 0.000 -0.049 -0.060 0.000 0.000 0.002 0.001 0.000 0.000 0.000 3.393 0.000 0.000 -1.370 0.000 0.000 0.046 0.009 0.000 0.000 0.000 -0.009 0.055 0.000 3.326 0.071 0.000 -1.332 -0.051 0.000 0.000 0.029 -0.011 -0.011 -0.050 0.088 0.000 0.071 3.352 0.000 -0.051 -1.341 0.000 0.000 -0.033 -0.020 0.008 0.000 0.000 -1.370 0.000 0.000 1.357 0.000 0.000 -0.035 -0.009 0.000 0.000 0.000 0.009 -0.049 0.000 -1.332 -0.051 0.000 1.348 0.031 0.000 0.000 -0.024 0.014 0.010 0.051 -0.060 0.000 -0.051 -1.341 0.000 0.031 1.341 0.000 0.000 0.026 0.018 -0.003 0.000 0.000 0.046 0.000 0.000 -0.035 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.029 -0.033 0.000 -0.024 0.026 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.011 -0.020 0.000 0.014 0.018 0.000 0.000 0.002 0.003 -0.000 0.000 0.000 0.000 -0.011 0.008 0.000 0.010 -0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2969327 Edisp (eV): -12.29505 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1150.22091 1150.22091 1150.22091 Ewald -5177.81423 -7821.39941 -7979.01800 0.00000 -0.00000 314.40058 Hartree 5822.58722 4086.35094 4155.09878 0.00000 -0.00001 266.57149 E(xc) -2508.17064 -2513.71189 -2513.78044 0.00015 0.00001 0.59623 Local -8847.73211 -4691.19767 -4598.68714 0.00176 0.00004 -590.62168 n-local -687.57373 -693.97269 -698.78516 -0.01298 -0.00082 -0.71483 augment 153.15440 166.68932 165.32840 -0.00090 -0.00005 1.42506 Kinetic 10108.89539 10328.41627 10334.03284 0.06026 0.00552 8.08410 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.97228 -13.11261 -14.04582 -0.00000 0.00000 0.16001 ------------------------------------------------------------------------------------- Total 0.59494 -1.71684 0.36439 0.00000 0.00000 -0.09904 in kB 0.63495 -1.83230 0.38889 0.00000 0.00000 -0.10570 external pressure = -0.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1501.22 direct lattice vectors reciprocal lattice vectors 19.433483649 0.000000000 -0.005657645 0.051458857 -0.060662279 0.004394390 9.716741824 8.242354403 -0.002828823 0.000000000 0.121324557 0.000000000 -0.800370745 0.000000000 9.372441569 0.000031063 0.000000000 0.106698437 length of vectors 19.433484472 12.741722245 9.406553794 0.079669547 0.121324557 0.106698441 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.145E+03 0.882E-05 0.534E+02 0.144E+03 0.267E-11 -.536E+02 0.122E+01 0.000E+00 0.256E+00 -.253E-02 -.642E-06 -.612E-02 0.145E+03 -.882E-05 -.534E+02 -.144E+03 -.262E-11 0.536E+02 -.122E+01 0.000E+00 -.256E+00 0.253E-02 0.642E-06 0.612E-02 -.144E+03 -.704E-05 0.666E+02 0.142E+03 0.108E-11 -.666E+02 0.106E+01 0.000E+00 -.272E-01 0.959E-02 0.377E-06 -.512E-02 0.144E+03 0.704E-05 -.666E+02 -.142E+03 -.943E-12 0.666E+02 -.106E+01 0.000E+00 0.272E-01 -.959E-02 -.377E-06 0.512E-02 -.333E+02 -.797E+02 -.657E+02 0.328E+02 0.791E+02 0.660E+02 0.556E+00 0.640E+00 -.251E+00 -.424E-02 0.309E-02 0.365E-02 0.333E+02 -.797E+02 0.657E+02 -.328E+02 0.791E+02 -.660E+02 -.556E+00 0.640E+00 0.251E+00 0.424E-02 0.309E-02 -.365E-02 0.333E+02 0.797E+02 0.657E+02 -.328E+02 -.791E+02 -.660E+02 -.556E+00 -.640E+00 0.251E+00 0.424E-02 -.309E-02 -.365E-02 -.333E+02 0.797E+02 -.657E+02 0.328E+02 -.791E+02 0.660E+02 0.556E+00 -.640E+00 -.251E+00 -.424E-02 -.309E-02 0.365E-02 -.789E-13 -.572E-13 -.293E-11 0.466E-12 -.109E-13 0.176E-12 0.801E-24 0.000E+00 0.000E+00 -.199E-12 -.312E-12 0.335E-12 0.622E-14 0.262E-13 0.145E-13 0.983E-12 0.583E-13 -.401E-12 0.666E-24 0.000E+00 0.103E-24 0.112E-12 0.228E-13 -.780E-12 -.603E-13 -.312E-13 -.796E-14 -.311E-12 0.201E-12 0.166E-12 0.207E-23 0.000E+00 0.165E-23 -.508E-12 -.271E-12 0.476E-12 -.753E-12 -.304E-12 0.214E-11 -.211E-12 -.208E-12 0.206E-12 -.165E-23 0.000E+00 0.000E+00 0.178E-12 0.388E-12 -.887E-12 0.157E+01 0.274E+01 -.216E+00 -.172E+01 -.242E+01 0.108E-01 0.175E+00 -.323E+00 0.202E+00 -.229E-03 0.270E-02 -.443E-03 -.157E+01 0.274E+01 0.216E+00 0.172E+01 -.242E+01 -.108E-01 -.175E+00 -.323E+00 -.202E+00 0.230E-03 0.270E-02 0.443E-03 -.157E+01 -.274E+01 0.216E+00 0.172E+01 0.242E+01 -.108E-01 -.175E+00 0.323E+00 -.202E+00 0.229E-03 -.270E-02 0.443E-03 0.157E+01 -.274E+01 -.216E+00 -.172E+01 0.242E+01 0.108E-01 0.175E+00 0.323E+00 0.202E+00 -.230E-03 -.270E-02 -.443E-03 -.517E+02 0.184E+01 -.311E+01 0.505E+02 -.340E+01 0.256E+01 0.113E+01 0.151E+01 0.628E+00 -.292E-02 0.235E-02 0.169E-02 0.517E+02 0.184E+01 0.311E+01 -.505E+02 -.340E+01 -.256E+01 -.113E+01 0.151E+01 -.628E+00 0.292E-02 0.235E-02 -.169E-02 0.517E+02 -.184E+01 0.311E+01 -.505E+02 0.340E+01 -.256E+01 -.113E+01 -.151E+01 -.628E+00 0.292E-02 -.235E-02 -.169E-02 -.517E+02 -.184E+01 -.311E+01 0.505E+02 0.340E+01 0.256E+01 0.113E+01 -.151E+01 0.628E+00 -.292E-02 -.235E-02 0.169E-02 0.532E+02 0.731E+00 0.398E+01 -.555E+02 0.259E+00 -.312E+01 0.231E+01 -.852E+00 -.852E+00 -.249E-02 0.887E-02 0.159E-02 -.532E+02 0.731E+00 -.398E+01 0.555E+02 0.259E+00 0.312E+01 -.231E+01 -.852E+00 0.852E+00 0.249E-02 0.887E-02 -.159E-02 -.532E+02 -.731E+00 -.398E+01 0.555E+02 -.259E+00 0.312E+01 -.231E+01 0.852E+00 0.852E+00 0.249E-02 -.887E-02 -.159E-02 0.532E+02 -.731E+00 0.398E+01 -.555E+02 -.259E+00 -.312E+01 0.231E+01 0.852E+00 -.852E+00 -.249E-02 -.887E-02 0.159E-02 0.325E+01 -.149E-05 -.539E+02 -.353E+01 0.520E-12 0.542E+02 0.306E+00 0.271E-19 -.265E+00 0.333E-02 0.355E-06 -.104E-02 -.325E+01 0.149E-05 0.539E+02 0.353E+01 -.317E-12 -.542E+02 -.306E+00 -.271E-19 0.265E+00 -.333E-02 -.355E-06 0.104E-02 0.284E+01 -.102E-05 0.710E+02 -.299E+01 0.491E-12 -.716E+02 0.203E+00 0.000E+00 0.567E+00 0.519E-02 0.191E-06 0.424E-03 -.284E+01 0.102E-05 -.710E+02 0.299E+01 -.329E-12 0.716E+02 -.203E+00 0.000E+00 -.567E+00 -.519E-02 -.191E-06 -.424E-03 0.120E+02 -.746E+02 0.346E+02 -.121E+02 0.748E+02 -.351E+02 0.177E+00 -.179E+00 0.391E+00 -.466E-02 0.141E-02 0.258E-03 -.120E+02 -.746E+02 -.346E+02 0.121E+02 0.748E+02 0.351E+02 -.177E+00 -.179E+00 -.391E+00 0.466E-02 0.141E-02 -.258E-03 -.120E+02 0.746E+02 -.346E+02 0.121E+02 -.748E+02 0.351E+02 -.177E+00 0.179E+00 -.391E+00 0.466E-02 -.141E-02 -.258E-03 0.120E+02 0.746E+02 0.346E+02 -.121E+02 -.748E+02 -.351E+02 0.177E+00 0.179E+00 0.391E+00 -.466E-02 -.141E-02 0.258E-03 0.174E+02 -.195E+03 0.115E+03 -.280E+02 0.229E+03 -.137E+03 0.107E+02 -.340E+02 0.218E+02 0.157E-02 0.464E-02 0.173E-02 -.174E+02 -.195E+03 -.115E+03 0.280E+02 0.229E+03 0.137E+03 -.107E+02 -.340E+02 -.218E+02 -.157E-02 0.464E-02 -.173E-02 -.174E+02 0.195E+03 -.115E+03 0.280E+02 -.229E+03 0.137E+03 -.107E+02 0.340E+02 -.218E+02 -.157E-02 -.464E-02 -.173E-02 0.174E+02 0.195E+03 0.115E+03 -.280E+02 -.229E+03 -.137E+03 0.107E+02 0.340E+02 0.218E+02 0.157E-02 -.464E-02 0.173E-02 0.122E+02 0.204E+03 0.119E+03 -.215E+02 -.238E+03 -.143E+03 0.928E+01 0.347E+02 0.247E+02 -.727E-03 0.918E-02 0.438E-02 -.122E+02 0.204E+03 -.119E+03 0.215E+02 -.238E+03 0.143E+03 -.928E+01 0.347E+02 -.247E+02 0.727E-03 0.918E-02 -.438E-02 -.122E+02 -.204E+03 -.119E+03 0.215E+02 0.238E+03 0.143E+03 -.928E+01 -.347E+02 -.247E+02 0.727E-03 -.918E-02 -.438E-02 0.122E+02 -.204E+03 0.119E+03 -.215E+02 0.238E+03 -.143E+03 0.928E+01 -.347E+02 0.247E+02 -.727E-03 -.918E-02 0.438E-02 0.296E+02 0.274E+02 -.220E+03 -.425E+02 -.309E+02 0.260E+03 0.130E+02 0.352E+01 -.393E+02 -.102E-02 0.561E-02 -.420E-02 -.296E+02 0.274E+02 0.220E+03 0.425E+02 -.309E+02 -.260E+03 -.130E+02 0.352E+01 0.393E+02 0.102E-02 0.561E-02 0.420E-02 -.296E+02 -.274E+02 0.220E+03 0.425E+02 0.309E+02 -.260E+03 -.130E+02 -.352E+01 0.393E+02 0.102E-02 -.561E-02 0.420E-02 0.296E+02 -.274E+02 -.220E+03 -.425E+02 0.309E+02 0.260E+03 0.130E+02 -.352E+01 -.393E+02 -.102E-02 -.561E-02 -.420E-02 -.977E+01 -.202E+03 0.892E+02 0.223E+01 0.238E+03 -.105E+03 0.762E+01 -.359E+02 0.161E+02 -.209E-02 -.338E-02 -.581E-03 0.977E+01 -.202E+03 -.892E+02 -.223E+01 0.238E+03 0.105E+03 -.762E+01 -.359E+02 -.161E+02 0.209E-02 -.337E-02 0.581E-03 0.977E+01 0.202E+03 -.892E+02 -.223E+01 -.238E+03 0.105E+03 -.762E+01 0.359E+02 -.161E+02 0.209E-02 0.338E-02 0.581E-03 -.977E+01 0.202E+03 0.892E+02 0.223E+01 -.238E+03 -.105E+03 0.762E+01 0.359E+02 0.161E+02 -.209E-02 0.337E-02 -.581E-03 0.102E+02 0.199E+03 0.996E+02 -.198E+02 -.233E+03 -.116E+03 0.958E+01 0.339E+02 0.165E+02 0.253E-02 0.649E-02 -.147E-02 -.102E+02 0.199E+03 -.996E+02 0.198E+02 -.233E+03 0.116E+03 -.958E+01 0.339E+02 -.165E+02 -.253E-02 0.649E-02 0.147E-02 -.102E+02 -.199E+03 -.996E+02 0.198E+02 0.233E+03 0.116E+03 -.958E+01 -.339E+02 -.165E+02 -.253E-02 -.649E-02 0.147E-02 0.102E+02 -.199E+03 0.996E+02 -.198E+02 0.233E+03 -.116E+03 0.958E+01 -.339E+02 0.165E+02 0.253E-02 -.649E-02 -.147E-02 0.219E+02 -.228E+02 -.208E+03 -.342E+02 0.269E+02 0.245E+03 0.122E+02 -.402E+01 -.372E+02 -.632E-03 0.812E-02 -.159E-02 -.219E+02 -.228E+02 0.208E+03 0.342E+02 0.269E+02 -.245E+03 -.122E+02 -.402E+01 0.372E+02 0.632E-03 0.812E-02 0.159E-02 -.219E+02 0.228E+02 0.208E+03 0.342E+02 -.269E+02 -.245E+03 -.122E+02 0.402E+01 0.372E+02 0.632E-03 -.812E-02 0.159E-02 0.219E+02 0.228E+02 -.208E+03 -.342E+02 -.269E+02 0.245E+03 0.122E+02 0.402E+01 -.372E+02 -.632E-03 -.812E-02 -.159E-02 -.244E+03 -.433E+02 -.115E+02 0.284E+03 0.493E+02 0.154E+02 -.403E+02 -.600E+01 -.386E+01 -.362E-02 0.170E-02 -.988E-03 0.244E+03 -.433E+02 0.115E+02 -.284E+03 0.493E+02 -.154E+02 0.403E+02 -.600E+01 0.386E+01 0.362E-02 0.170E-02 0.988E-03 0.244E+03 0.433E+02 0.115E+02 -.284E+03 -.493E+02 -.154E+02 0.403E+02 0.600E+01 0.386E+01 0.362E-02 -.170E-02 0.988E-03 -.244E+03 0.433E+02 -.115E+02 0.284E+03 -.493E+02 0.154E+02 -.403E+02 0.600E+01 -.386E+01 -.362E-02 -.170E-02 -.988E-03 -.276E+03 0.171E+02 0.505E+01 0.323E+03 -.182E+02 -.422E+01 -.469E+02 0.110E+01 -.851E+00 0.499E-02 0.377E-02 -.258E-02 0.276E+03 0.171E+02 -.505E+01 -.323E+03 -.182E+02 0.422E+01 0.469E+02 0.110E+01 0.851E+00 -.499E-02 0.377E-02 0.258E-02 0.276E+03 -.171E+02 -.505E+01 -.323E+03 0.182E+02 0.422E+01 0.469E+02 -.110E+01 0.851E+00 -.499E-02 -.377E-02 0.258E-02 -.276E+03 -.171E+02 0.505E+01 0.323E+03 0.182E+02 -.422E+01 -.469E+02 -.110E+01 -.851E+00 0.499E-02 -.377E-02 -.258E-02 -.597E+01 0.574E-05 -.985E+02 -.106E+02 0.583E-12 0.651E+02 0.166E+02 -.136E-19 0.335E+02 -.487E-03 0.155E-06 0.728E-02 0.597E+01 -.574E-05 0.985E+02 0.106E+02 -.249E-12 -.651E+02 -.166E+02 0.136E-19 -.335E+02 0.487E-03 -.155E-06 -.728E-02 0.773E+01 -.819E-05 -.955E+02 -.103E+02 -.125E-11 0.610E+02 0.273E+01 -.271E-19 0.345E+02 0.388E-02 0.387E-06 0.348E-02 -.773E+01 0.819E-05 0.955E+02 0.103E+02 0.157E-11 -.610E+02 -.273E+01 0.271E-19 -.345E+02 -.388E-02 -.387E-06 -.348E-02 0.307E+02 0.521E+02 -.222E+01 -.362E+02 -.174E+02 -.506E+01 0.547E+01 -.346E+02 0.721E+01 -.321E-02 0.517E-03 -.212E-04 -.307E+02 0.521E+02 0.222E+01 0.362E+02 -.174E+02 0.506E+01 -.547E+01 -.346E+02 -.721E+01 0.321E-02 0.517E-03 0.211E-04 -.307E+02 -.521E+02 0.222E+01 0.362E+02 0.174E+02 0.506E+01 -.547E+01 0.346E+02 -.721E+01 0.321E-02 -.517E-03 0.212E-04 0.307E+02 -.521E+02 -.222E+01 -.362E+02 0.174E+02 -.506E+01 0.547E+01 0.346E+02 0.721E+01 -.321E-02 -.517E-03 -.211E-04 -.285E+01 -.840E+02 0.141E+03 -.202E+02 0.658E+02 -.169E+03 0.231E+02 0.182E+02 0.285E+02 -.127E-02 0.489E-02 -.982E-03 0.285E+01 -.840E+02 -.141E+03 0.202E+02 0.658E+02 0.169E+03 -.231E+02 0.182E+02 -.285E+02 0.127E-02 0.489E-02 0.982E-03 0.285E+01 0.840E+02 -.141E+03 0.202E+02 -.658E+02 0.169E+03 -.231E+02 -.182E+02 -.285E+02 0.127E-02 -.489E-02 0.982E-03 -.285E+01 0.840E+02 0.141E+03 -.202E+02 -.658E+02 -.169E+03 0.231E+02 -.182E+02 0.285E+02 -.127E-02 -.489E-02 -.982E-03 -.251E+02 0.615E+02 0.131E+03 0.125E+02 -.318E+02 -.154E+03 0.125E+02 -.298E+02 0.233E+02 -.325E-02 0.331E-02 0.538E-02 0.251E+02 0.615E+02 -.131E+03 -.125E+02 -.318E+02 0.154E+03 -.125E+02 -.298E+02 -.233E+02 0.325E-02 0.331E-02 -.538E-02 0.251E+02 -.615E+02 -.131E+03 -.125E+02 0.318E+02 0.154E+03 -.125E+02 0.298E+02 -.233E+02 0.325E-02 -.331E-02 -.538E-02 -.251E+02 -.615E+02 0.131E+03 0.125E+02 0.318E+02 -.154E+03 0.125E+02 0.298E+02 0.233E+02 -.325E-02 -.331E-02 0.538E-02 -.198E+02 0.337E+02 -.359E+02 0.393E+02 -.107E+02 0.493E+02 -.195E+02 -.231E+02 -.134E+02 0.295E-02 0.137E-02 0.690E-04 0.198E+02 0.337E+02 0.359E+02 -.393E+02 -.107E+02 -.493E+02 0.195E+02 -.231E+02 0.134E+02 -.295E-02 0.137E-02 -.689E-04 0.198E+02 -.337E+02 0.359E+02 -.393E+02 0.107E+02 -.493E+02 0.195E+02 0.231E+02 0.134E+02 -.295E-02 -.137E-02 -.690E-04 -.198E+02 -.337E+02 -.359E+02 0.393E+02 0.107E+02 0.493E+02 -.195E+02 0.231E+02 -.134E+02 0.295E-02 -.137E-02 0.689E-04 0.196E+02 -.167E-06 -.521E+02 -.490E+02 0.163E-11 0.316E+02 0.293E+02 0.000E+00 0.205E+02 -.623E-02 -.238E-06 0.280E-02 -.196E+02 0.167E-06 0.521E+02 0.490E+02 -.171E-11 -.316E+02 -.293E+02 0.000E+00 -.205E+02 0.623E-02 0.238E-06 -.280E-02 -.737E+02 0.539E-05 -.300E+02 0.815E+02 0.997E-13 0.309E+02 -.771E+01 0.169E-20 -.851E+00 0.497E-03 0.249E-07 0.590E-03 0.737E+02 -.539E-05 0.300E+02 -.815E+02 -.701E-13 -.309E+02 0.771E+01 -.169E-20 0.851E+00 -.497E-03 -.249E-07 -.590E-03 0.257E+02 -.120E-05 -.919E+02 -.288E+02 0.874E-13 0.994E+02 0.325E+01 0.000E+00 -.757E+01 -.168E-03 0.166E-07 0.622E-04 -.257E+02 0.120E-05 0.919E+02 0.288E+02 -.332E-13 -.994E+02 -.325E+01 0.000E+00 0.757E+01 0.168E-03 -.166E-07 -.622E-04 -.500E+02 -.437E-05 -.399E+02 0.565E+02 -.500E-12 0.426E+02 -.642E+01 -.212E-21 -.272E+01 -.839E-03 0.984E-07 0.485E-03 0.500E+02 0.437E-05 0.399E+02 -.565E+02 0.514E-12 -.426E+02 0.642E+01 0.212E-21 0.272E+01 0.839E-03 -.984E-07 -.485E-03 0.539E+02 -.331E-05 -.845E+02 -.593E+02 0.192E-12 0.910E+02 0.538E+01 -.424E-21 -.647E+01 -.310E-03 0.403E-07 0.913E-03 -.539E+02 0.331E-05 0.845E+02 0.593E+02 -.479E-14 -.910E+02 -.538E+01 0.424E-21 0.647E+01 0.310E-03 -.403E-07 -.913E-03 -.387E+02 0.305E+02 -.455E+02 0.436E+02 -.328E+02 0.505E+02 -.480E+01 0.229E+01 -.484E+01 0.328E-03 -.360E-03 0.509E-03 0.387E+02 0.305E+02 0.455E+02 -.436E+02 -.328E+02 -.505E+02 0.480E+01 0.229E+01 0.484E+01 -.328E-03 -.360E-03 -.509E-03 0.387E+02 -.305E+02 0.455E+02 -.436E+02 0.328E+02 -.505E+02 0.480E+01 -.229E+01 0.484E+01 -.328E-03 0.360E-03 -.509E-03 -.387E+02 -.305E+02 -.455E+02 0.436E+02 0.328E+02 0.505E+02 -.480E+01 -.229E+01 -.484E+01 0.328E-03 0.360E-03 0.509E-03 0.430E+02 0.677E+02 0.221E+02 -.474E+02 -.739E+02 -.243E+02 0.437E+01 0.624E+01 0.220E+01 0.658E-03 0.675E-03 0.499E-03 -.430E+02 0.677E+02 -.221E+02 0.474E+02 -.739E+02 0.243E+02 -.437E+01 0.624E+01 -.220E+01 -.657E-03 0.675E-03 -.499E-03 -.430E+02 -.677E+02 -.221E+02 0.474E+02 0.739E+02 0.243E+02 -.437E+01 -.624E+01 -.220E+01 -.658E-03 -.675E-03 -.499E-03 0.430E+02 -.677E+02 0.221E+02 -.474E+02 0.739E+02 -.243E+02 0.437E+01 -.624E+01 0.220E+01 0.657E-03 -.675E-03 0.499E-03 -.711E+02 -.241E+02 0.224E+02 0.787E+02 0.249E+02 -.234E+02 -.755E+01 -.738E+00 0.903E+00 -.278E-03 0.109E-02 -.449E-03 0.711E+02 -.241E+02 -.224E+02 -.787E+02 0.249E+02 0.234E+02 0.755E+01 -.738E+00 -.903E+00 0.278E-03 0.109E-02 0.449E-03 0.711E+02 0.241E+02 -.224E+02 -.787E+02 -.249E+02 0.234E+02 0.755E+01 0.738E+00 -.903E+00 0.278E-03 -.109E-02 0.449E-03 -.711E+02 0.241E+02 0.224E+02 0.787E+02 -.249E+02 -.234E+02 -.755E+01 0.738E+00 0.903E+00 -.278E-03 -.109E-02 -.449E-03 0.120E+02 -.497E+02 -.256E+02 -.144E+02 0.546E+02 0.318E+02 0.238E+01 -.488E+01 -.613E+01 -.153E-04 0.331E-03 -.649E-03 -.120E+02 -.497E+02 0.256E+02 0.144E+02 0.546E+02 -.318E+02 -.238E+01 -.488E+01 0.613E+01 0.152E-04 0.331E-03 0.649E-03 -.120E+02 0.497E+02 0.256E+02 0.144E+02 -.546E+02 -.318E+02 -.238E+01 0.488E+01 0.613E+01 0.153E-04 -.331E-03 0.649E-03 0.120E+02 0.497E+02 -.256E+02 -.144E+02 -.546E+02 0.318E+02 0.238E+01 0.488E+01 -.613E+01 -.152E-04 -.331E-03 -.649E-03 -.697E+02 0.444E+02 0.246E+02 0.769E+02 -.482E+02 -.258E+02 -.711E+01 0.378E+01 0.106E+01 0.931E-03 0.335E-03 0.131E-03 0.697E+02 0.444E+02 -.246E+02 -.769E+02 -.482E+02 0.258E+02 0.711E+01 0.378E+01 -.106E+01 -.931E-03 0.335E-03 -.131E-03 0.697E+02 -.444E+02 -.246E+02 -.769E+02 0.482E+02 0.258E+02 0.711E+01 -.378E+01 -.106E+01 -.931E-03 -.335E-03 -.131E-03 -.697E+02 -.444E+02 0.246E+02 0.769E+02 0.482E+02 -.258E+02 -.711E+01 -.378E+01 0.106E+01 0.931E-03 -.335E-03 0.131E-03 0.317E+02 0.463E+02 -.187E+02 -.360E+02 -.507E+02 0.238E+02 0.447E+01 0.438E+01 -.511E+01 0.174E-03 0.122E-02 -.183E-03 -.317E+02 0.463E+02 0.187E+02 0.360E+02 -.507E+02 -.238E+02 -.447E+01 0.438E+01 0.511E+01 -.174E-03 0.122E-02 0.183E-03 -.317E+02 -.463E+02 0.187E+02 0.360E+02 0.507E+02 -.238E+02 -.447E+01 -.438E+01 0.511E+01 -.174E-03 -.122E-02 0.183E-03 0.317E+02 -.463E+02 -.187E+02 -.360E+02 0.507E+02 0.238E+02 0.447E+01 -.438E+01 -.511E+01 0.174E-03 -.122E-02 -.183E-03 -.595E+01 0.817E+02 -.293E+01 0.694E+01 -.895E+02 0.230E+01 -.101E+01 0.775E+01 0.626E+00 0.586E-03 0.425E-03 0.125E-03 0.595E+01 0.817E+02 0.293E+01 -.694E+01 -.895E+02 -.230E+01 0.101E+01 0.775E+01 -.626E+00 -.586E-03 0.425E-03 -.125E-03 0.595E+01 -.817E+02 0.293E+01 -.694E+01 0.895E+02 -.230E+01 0.101E+01 -.775E+01 -.626E+00 -.586E-03 -.425E-03 -.125E-03 -.595E+01 -.817E+02 -.293E+01 0.694E+01 0.895E+02 0.230E+01 -.101E+01 -.775E+01 0.626E+00 0.586E-03 -.425E-03 0.125E-03 0.429E+02 -.972E+01 0.185E+02 -.495E+02 0.113E+02 -.224E+02 0.661E+01 -.160E+01 0.381E+01 0.134E-04 0.755E-03 -.149E-03 -.429E+02 -.972E+01 -.185E+02 0.495E+02 0.113E+02 0.224E+02 -.661E+01 -.160E+01 -.381E+01 -.134E-04 0.755E-03 0.149E-03 -.429E+02 0.972E+01 -.185E+02 0.495E+02 -.113E+02 0.224E+02 -.661E+01 0.160E+01 -.381E+01 -.134E-04 -.755E-03 0.149E-03 0.429E+02 0.972E+01 0.185E+02 -.495E+02 -.113E+02 -.224E+02 0.661E+01 0.160E+01 0.381E+01 0.134E-04 -.755E-03 -.149E-03 -.599E+02 -.171E-05 0.205E+02 0.669E+02 -.338E-12 -.234E+02 -.695E+01 0.000E+00 0.295E+01 -.124E-02 -.353E-07 0.631E-03 0.599E+02 0.171E-05 -.205E+02 -.669E+02 0.328E-12 0.234E+02 0.695E+01 0.000E+00 -.295E+01 0.124E-02 0.353E-07 -.631E-03 0.551E+01 -.214E-06 -.789E+02 -.537E+01 -.338E-12 0.870E+02 -.154E+00 0.847E-21 -.810E+01 -.105E-02 -.446E-07 0.461E-03 -.551E+01 0.214E-06 0.789E+02 0.537E+01 0.364E-12 -.870E+02 0.154E+00 -.847E-21 0.810E+01 0.105E-02 0.446E-07 -.461E-03 ----------------------------------------------------------------------------------------------- -.175E-09 -.906E-10 -.179E-10 0.265E-12 -.209E-12 -.426E-13 -.347E-13 0.158E-13 0.249E-13 0.497E-11 -.602E-11 -.231E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.20147 0.00000 3.96490 0.009163 -0.000000 -0.014585 5.43164 0.00000 5.40188 -0.009163 -0.000000 0.014585 3.02981 0.00000 8.74888 -0.016850 -0.000000 -0.004852 15.60330 0.00000 0.61790 0.016850 -0.000000 0.004852 22.51564 5.07195 7.93174 0.013191 0.010777 -0.016499 15.55095 5.07195 1.42939 -0.013191 0.010777 0.016499 5.83421 3.17040 1.43222 -0.013191 -0.010777 0.016499 12.79890 3.17040 7.93457 0.013191 -0.010777 -0.016499 9.31656 0.00000 4.68339 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.45819 4.12118 4.68481 -0.000000 -0.000000 0.000000 14.17493 4.12118 4.68198 -0.000000 -0.000000 0.000000 19.21349 4.11395 2.31890 0.026836 -0.002828 -0.010665 18.85310 4.11395 7.04222 -0.026836 -0.002828 0.010665 9.13636 4.12841 7.04505 -0.026836 0.002828 0.010665 9.49675 4.12841 2.32173 0.026836 0.002828 -0.010665 20.92319 5.51244 4.83282 -0.076082 -0.050449 0.067610 17.14341 5.51244 4.52831 0.076082 -0.050449 -0.067610 7.42666 2.72992 4.53114 0.076082 0.050449 -0.067610 11.20645 2.72992 4.83565 -0.076082 0.050449 0.067610 16.70009 2.72017 9.21674 0.042042 0.139624 0.014835 21.36650 2.72017 0.14439 -0.042042 0.139624 -0.014835 11.64976 5.52219 0.14722 -0.042042 -0.139624 -0.014835 6.98335 5.52219 9.21956 0.042042 -0.139624 0.014835 3.83392 0.00000 2.59524 0.010602 -0.000000 -0.040100 14.79919 0.00000 6.77155 -0.010602 -0.000000 0.040100 2.08450 0.00000 5.74207 0.048295 -0.000000 -0.006504 16.54861 0.00000 3.62472 -0.048295 -0.000000 0.006504 22.77435 6.45644 1.30186 -0.000008 -0.015373 0.020449 15.29225 6.45644 8.05927 0.000008 -0.015373 -0.020449 5.57550 1.78591 8.06210 0.000008 0.015373 -0.020449 13.05761 1.78591 1.30469 -0.000008 0.015373 0.020449 20.10133 3.79743 8.61396 -0.010256 0.008503 -0.004394 17.96527 3.79743 0.74717 0.010256 0.008503 0.004394 8.24852 4.44492 0.75000 0.010256 -0.008503 0.004394 10.38459 4.44492 8.61679 -0.010256 -0.008503 -0.004394 20.50473 4.46109 3.89503 0.016101 0.011477 0.008210 17.56187 4.46109 5.46609 -0.016101 0.011477 -0.008210 7.84513 3.78127 5.46892 -0.016101 -0.011477 -0.008210 10.78799 3.78127 3.89786 0.016101 -0.011477 0.008210 20.35524 5.26065 6.18261 0.075494 -0.040662 -0.046978 17.71136 5.26065 3.17852 -0.075494 -0.040662 0.046978 7.99462 2.98170 3.18134 -0.075494 0.040662 0.046978 10.63850 2.98170 6.18544 0.075494 0.040662 -0.046978 20.49623 6.86022 4.35519 0.010879 -0.037495 -0.004262 17.57036 6.86022 5.00594 -0.010879 -0.037495 0.004262 7.85362 1.38213 5.00877 -0.010879 0.037495 0.004262 10.77949 1.38213 4.35802 0.010879 0.037495 -0.004262 20.05603 1.39939 9.03716 -0.058828 -0.102297 -0.017606 18.01057 1.39939 0.32396 0.058828 -0.102297 0.017606 8.29383 6.84297 0.32679 0.058828 0.102297 0.017606 10.33929 6.84297 9.03999 -0.058828 0.102297 -0.017606 20.83253 2.98148 1.52325 -0.047481 0.090902 -0.000781 17.23407 2.98148 7.83788 0.047481 0.090902 0.000781 7.51733 5.26087 7.84071 0.047481 -0.090902 0.000781 11.11578 5.26087 1.52608 -0.047481 -0.090902 -0.000781 22.41335 5.54728 4.94027 -0.036940 -0.007500 0.020082 15.65325 5.54728 4.42085 0.036940 -0.007500 -0.020082 5.93651 2.69507 4.42368 0.036940 0.007500 -0.020082 12.69661 2.69507 4.94310 -0.036940 0.007500 0.020082 3.40324 2.68495 0.17360 0.045129 0.006950 -0.011294 15.22988 2.68495 9.19319 -0.045129 0.006950 0.011294 24.94662 5.55740 9.19036 -0.045129 -0.006950 0.011294 13.11998 5.55740 0.17077 0.045129 -0.006950 -0.011294 0.65311 0.00000 2.16418 -0.026384 -0.000000 0.074441 17.98000 0.00000 7.20260 0.026384 -0.000000 -0.074441 9.60923 0.00000 6.76753 0.126175 -0.000000 0.003715 9.02388 0.00000 2.59925 -0.126175 -0.000000 -0.003715 3.58025 2.86535 6.12890 -0.089376 0.022277 -0.098879 15.05287 2.86535 3.23788 0.089376 0.022277 0.098879 24.76961 5.37700 3.23505 0.089376 -0.022277 0.098879 13.29699 5.37700 6.12607 -0.089376 -0.022277 -0.098879 19.78038 5.90068 1.49655 0.049037 -0.070312 -0.016372 18.28622 5.90068 7.86458 -0.049037 -0.070312 0.016372 8.56948 2.34168 7.86741 -0.049037 0.070312 0.016372 10.06364 2.34168 1.49938 0.049037 0.070312 -0.016372 19.27869 2.28698 6.21441 -0.041472 0.002861 0.036027 18.78791 2.28698 3.14671 0.041472 0.002861 -0.036027 9.07117 5.95537 3.14954 0.041472 -0.002861 -0.036027 9.56195 5.95537 6.21724 -0.041472 -0.002861 0.036027 3.52958 3.07607 3.20159 0.031988 -0.039170 0.000924 15.10353 3.07607 6.16520 -0.031988 -0.039170 -0.000924 24.82027 5.16629 6.16237 -0.031988 0.039170 -0.000924 13.24633 5.16629 3.19876 0.031988 0.039170 0.000924 11.95506 0.00000 7.89419 -0.037988 -0.000000 -0.014372 6.67806 0.00000 1.47259 0.037988 -0.000000 0.014372 1.63735 0.00000 2.29279 0.036536 -0.000000 -0.030049 16.99576 0.00000 7.07400 -0.036536 -0.000000 0.030049 0.27655 0.00000 3.06924 0.120887 -0.000000 -0.068505 18.35656 0.00000 6.29754 -0.120887 -0.000000 0.068505 10.53105 0.00000 7.18236 0.107400 -0.000000 -0.048259 8.10206 0.00000 2.18442 -0.107400 -0.000000 0.048259 8.99267 0.00000 7.51990 -0.030237 -0.000000 0.028492 9.64044 0.00000 1.84688 0.030237 -0.000000 -0.028492 4.24377 2.52221 6.79741 0.069944 -0.018575 0.085163 14.38934 2.52221 2.56938 -0.069944 -0.018575 -0.085163 24.10608 5.72015 2.56655 -0.069944 0.018575 -0.085163 13.96051 5.72015 6.79458 0.069944 0.018575 0.085163 3.05073 2.07746 5.86468 -0.037783 0.023655 -0.015306 15.58238 2.07746 3.50211 0.037783 0.023655 0.015306 25.29912 6.16489 3.49928 0.037783 -0.023655 0.015306 12.76747 6.16489 5.86185 -0.037783 -0.023655 -0.015306 20.76206 6.00970 1.40448 0.084411 0.005602 -0.069857 17.30453 6.00970 7.95664 -0.084411 0.005602 0.069857 7.58779 2.23265 7.95947 -0.084411 -0.005602 0.069857 11.04532 2.23265 1.40731 0.084411 -0.005602 -0.069857 19.52230 6.49216 2.23261 -0.015387 0.038686 0.096392 18.54429 6.49216 7.12851 0.015387 0.038686 -0.096392 8.82755 1.75019 7.13134 0.015387 -0.038686 -0.096392 9.80556 1.75019 2.23544 -0.015387 -0.038686 0.096392 20.13421 1.82114 6.10666 0.021262 -0.036073 -0.040148 17.93239 1.82114 3.25446 -0.021262 -0.036073 0.040148 8.21565 6.42121 3.25729 -0.021262 0.036073 0.040148 10.41747 6.42121 6.10949 0.021262 0.036073 -0.040148 18.75680 1.73452 6.83820 0.095470 -0.044505 0.005416 19.30980 1.73452 2.52292 -0.095470 -0.044505 -0.005416 9.59306 6.50784 2.52575 -0.095470 0.044505 -0.005416 9.04006 6.50784 6.84103 0.095470 0.044505 0.005416 3.64856 2.09996 3.11699 0.011551 -0.009613 0.004498 14.98455 2.09996 6.24980 -0.011551 -0.009613 -0.004498 24.70129 6.14240 6.24697 -0.011551 0.009613 -0.004498 13.36530 6.14240 3.11416 0.011551 0.009613 0.004498 22.12151 3.26336 2.70728 0.004418 -0.001864 0.004243 15.94509 3.26336 6.65384 -0.004418 -0.001864 -0.004243 6.22835 4.97899 6.65667 -0.004418 0.001864 -0.004243 12.40476 4.97899 2.71011 0.004418 0.001864 0.004243 12.87907 0.00000 7.53228 0.013059 -0.000000 0.016012 5.75404 0.00000 1.83451 -0.013059 -0.000000 -0.016012 12.00198 0.00000 8.87546 -0.009565 -0.000000 -0.025257 6.63113 0.00000 0.49133 0.009565 -0.000000 0.025257 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1063627747 eV energy without entropy= -688.1063627747 energy(sigma->0) = -688.10636277 d Force = 0.1248427E-01[ 0.101E-01, 0.148E-01] d Energy = 0.1369060E-01-0.121E-02 d Force =-0.3676732E+01[-0.368E+01,-0.368E+01] d Ewald =-0.6435607E+01 0.276E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013691 1 .order -0.013674 -0.016254 -0.011093 (g-gl).g = 0.830E-01 g.g = 0.896E-01 gl.gl = 0.532E-01 g(Force) = 0.876E-01 g(Stress)= 0.205E-02 ortho = 0.650E-02 gamma = 1.55928 trial = 0.16293 opt step = 0.51315 (harmonic = 0.51315) maximal distance =0.01579182 next E = -688.118268 (d E = -0.02560) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1644825E-01 (-0.6298570E+00) number of electron 559.9999995 magnetization augmentation part 35.1761837 magnetization free energy = -0.675827771701E+03 energy without entropy= -0.675827771701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.6329064E-02 (-0.1441432E-01) number of electron 559.9999995 magnetization augmentation part 35.1453564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1565 1.1565 free energy = -0.675834100765E+03 energy without entropy= -0.675834100765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2411066E-02 (-0.5466706E-03) number of electron 559.9999995 magnetization augmentation part 35.1387408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 1.0660 1.8421 free energy = -0.675831689699E+03 energy without entropy= -0.675831689699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4967863E-03 (-0.2165686E-03) number of electron 559.9999995 magnetization augmentation part 35.1443161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4180 2.1720 1.0409 1.0409 free energy = -0.675831192913E+03 energy without entropy= -0.675831192913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2732377E-04 (-0.3130500E-04) number of electron 559.9999995 magnetization augmentation part 35.1455529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4019 2.3419 1.1877 1.1877 0.8903 free energy = -0.675831165589E+03 energy without entropy= -0.675831165589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.9445605E-05 (-0.6482130E-05) number of electron 559.9999995 magnetization augmentation part 35.1455529 magnetization free energy = -0.675831156143E+03 energy without entropy= -0.675831156143E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2365 2 -35.2365 3 -34.9779 4 -34.9779 5 -34.9082 6 -34.9082 7 -34.9082 8 -34.9082 9 -39.1328 10 -39.4208 11 -38.8916 12 -38.8916 13 -38.7719 14 -38.7719 15 -38.7719 16 -38.7719 17 -94.9169 18 -94.9169 19 -94.9169 20 -94.9169 21 -94.7351 22 -94.7351 23 -94.7351 24 -94.7351 25 -93.7681 26 -93.7681 27 -93.4425 28 -93.4425 29 -93.2358 30 -93.2358 31 -93.2358 32 -93.2358 33 -74.3130 34 -74.3130 35 -74.3130 36 -74.3130 37 -74.3773 38 -74.3773 39 -74.3773 40 -74.3773 41 -74.4654 42 -74.4654 43 -74.4654 44 -74.4654 45 -74.5384 46 -74.5384 47 -74.5384 48 -74.5384 49 -74.4111 50 -74.4111 51 -74.4111 52 -74.4111 53 -74.4137 54 -74.4137 55 -74.4137 56 -74.4137 57 -74.5023 58 -74.5023 59 -74.5023 60 -74.5023 61 -74.0744 62 -74.0744 63 -74.0744 64 -74.0744 65 -75.8879 66 -75.8879 67 -75.5386 68 -75.5386 69 -75.1427 70 -75.1427 71 -75.1427 72 -75.1427 73 -74.7070 74 -74.7070 75 -74.7070 76 -74.7070 77 -74.9586 78 -74.9586 79 -74.9586 80 -74.9586 81 -74.9704 82 -74.9704 83 -74.9704 84 -74.9704 85 -75.1545 86 -75.1545 87 -39.0029 88 -39.0029 89 -39.7121 90 -39.7121 91 -38.3202 92 -38.3202 93 -39.6673 94 -39.6673 95 -38.2187 96 -38.2186 97 -38.2187 98 -38.2186 99 -38.7942 100 -38.7941 101 -38.7942 102 -38.7941 103 -38.0093 104 -38.0094 105 -38.0093 106 -38.0094 107 -38.5471 108 -38.5471 109 -38.5471 110 -38.5471 111 -38.6025 112 -38.6026 113 -38.6025 114 -38.6026 115 -38.6566 116 -38.6566 117 -38.6566 118 -38.6566 119 -38.5356 120 -38.5355 121 -38.5356 122 -38.5355 123 -38.1734 124 -38.1735 125 -38.1734 126 -38.1735 127 -38.6101 128 -38.6101 129 -38.7521 130 -38.7521 E-fermi : -0.2564 XC(G=0): -8.6169 alpha+bet : -7.8399 Fermi energy: -0.2564186018 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9636 2.00000 2 -27.9636 2.00000 3 -27.7186 2.00000 4 -27.7185 2.00000 5 -27.6446 2.00000 6 -27.6446 2.00000 7 -27.6374 2.00000 8 -27.6374 2.00000 9 -23.3807 2.00000 10 -23.3698 2.00000 11 -23.3130 2.00000 12 -23.3092 2.00000 13 -23.1676 2.00000 14 -23.1604 2.00000 15 -23.1082 2.00000 16 -23.1022 2.00000 17 -20.5958 2.00000 18 -20.5868 2.00000 19 -20.4060 2.00000 20 -20.3901 2.00000 21 -19.8478 2.00000 22 -19.8445 2.00000 23 -19.7654 2.00000 24 -19.7618 2.00000 25 -19.7253 2.00000 26 -19.7232 2.00000 27 -19.6959 2.00000 28 -19.6925 2.00000 29 -19.6804 2.00000 30 -19.6542 2.00000 31 -19.6486 2.00000 32 -19.6103 2.00000 33 -19.6026 2.00000 34 -19.5934 2.00000 35 -19.5002 2.00000 36 -19.4994 2.00000 37 -19.3976 2.00000 38 -19.3913 2.00000 39 -19.2142 2.00000 40 -19.1669 2.00000 41 -19.1460 2.00000 42 -19.1296 2.00000 43 -19.1062 2.00000 44 -19.1030 2.00000 45 -19.0978 2.00000 46 -19.0962 2.00000 47 -19.0725 2.00000 48 -19.0482 2.00000 49 -19.0481 2.00000 50 -19.0269 2.00000 51 -18.9944 2.00000 52 -18.9933 2.00000 53 -18.9810 2.00000 54 -18.9586 2.00000 55 -18.8908 2.00000 56 -18.8785 2.00000 57 -18.8674 2.00000 58 -18.8666 2.00000 59 -18.8558 2.00000 60 -18.8434 2.00000 61 -18.8075 2.00000 62 -18.7897 2.00000 63 -13.3989 2.00000 64 -13.3979 2.00000 65 -12.9949 2.00000 66 -12.9908 2.00000 67 -12.9756 2.00000 68 -12.9732 2.00000 69 -12.8522 2.00000 70 -12.8520 2.00000 71 -11.4939 2.00000 72 -11.4938 2.00000 73 -11.4712 2.00000 74 -11.4683 2.00000 75 -11.4346 2.00000 76 -11.4343 2.00000 77 -11.2556 2.00000 78 -11.2510 2.00000 79 -11.2445 2.00000 80 -11.2433 2.00000 81 -11.2290 2.00000 82 -11.2256 2.00000 83 -11.2223 2.00000 84 -11.2131 2.00000 85 -11.1865 2.00000 86 -11.1859 2.00000 87 -11.1565 2.00000 88 -11.1543 2.00000 89 -11.1431 2.00000 90 -11.1430 2.00000 91 -11.1406 2.00000 92 -11.1336 2.00000 93 -11.1258 2.00000 94 -11.1239 2.00000 95 -9.4762 2.00000 96 -9.2826 2.00000 97 -9.2481 2.00000 98 -9.1353 2.00000 99 -9.0518 2.00000 100 -8.8568 2.00000 101 -8.8252 2.00000 102 -8.7106 2.00000 103 -8.4108 2.00000 104 -8.3911 2.00000 105 -8.3111 2.00000 106 -8.2804 2.00000 107 -7.7964 2.00000 108 -7.7600 2.00000 109 -7.7494 2.00000 110 -7.7102 2.00000 111 -7.6230 2.00000 112 -7.6196 2.00000 113 -7.5700 2.00000 114 -7.5365 2.00000 115 -7.5072 2.00000 116 -7.5002 2.00000 117 -7.4885 2.00000 118 -7.4842 2.00000 119 -7.4632 2.00000 120 -7.3861 2.00000 121 -7.3499 2.00000 122 -7.3079 2.00000 123 -7.2825 2.00000 124 -7.2026 2.00000 125 -7.0007 2.00000 126 -6.9675 2.00000 127 -6.9129 2.00000 128 -6.9088 2.00000 129 -6.7626 2.00000 130 -6.7144 2.00000 131 -6.6005 2.00000 132 -6.5869 2.00000 133 -6.5836 2.00000 134 -6.5532 2.00000 135 -6.5339 2.00000 136 -6.4297 2.00000 137 -6.4037 2.00000 138 -6.3531 2.00000 139 -6.2730 2.00000 140 -6.2430 2.00000 141 -6.2223 2.00000 142 -6.1811 2.00000 143 -6.1457 2.00000 144 -6.1377 2.00000 145 -6.0061 2.00000 146 -5.9824 2.00000 147 -5.8208 2.00000 148 -5.7632 2.00000 149 -5.6055 2.00000 150 -5.6038 2.00000 151 -5.3698 2.00000 152 -5.3389 2.00000 153 -5.3225 2.00000 154 -5.2870 2.00000 155 -4.9807 2.00000 156 -4.9089 2.00000 157 -4.8985 2.00000 158 -4.7208 2.00000 159 -4.6714 2.00000 160 -4.6005 2.00000 161 -4.5586 2.00000 162 -4.4759 2.00000 163 -4.4701 2.00000 164 -4.3772 2.00000 165 -4.2703 2.00000 166 -4.2474 2.00000 167 -4.1819 2.00000 168 -4.0962 2.00000 169 -3.9577 2.00000 170 -3.8268 2.00000 171 -3.6648 2.00000 172 -3.6359 2.00000 173 -3.5477 2.00000 174 -3.5368 2.00000 175 -3.5232 2.00000 176 -3.4866 2.00000 177 -3.4837 2.00000 178 -3.4073 2.00000 179 -3.3938 2.00000 180 -3.3608 2.00000 181 -3.3400 2.00000 182 -3.2870 2.00000 183 -3.2661 2.00000 184 -3.2559 2.00000 185 -3.2375 2.00000 186 -3.2063 2.00000 187 -3.1679 2.00000 188 -3.1327 2.00000 189 -3.1311 2.00000 190 -3.0607 2.00000 191 -3.0287 2.00000 192 -3.0119 2.00000 193 -3.0038 2.00000 194 -2.9966 2.00000 195 -2.9432 2.00000 196 -2.8925 2.00000 197 -2.8803 2.00000 198 -2.8597 2.00000 199 -2.8287 2.00000 200 -2.8054 2.00000 201 -2.7904 2.00000 202 -2.6842 2.00000 203 -2.6432 2.00000 204 -2.6336 2.00000 205 -2.5997 2.00000 206 -2.5671 2.00000 207 -2.5574 2.00000 208 -2.5131 2.00000 209 -2.4546 2.00000 210 -2.4467 2.00000 211 -2.4264 2.00000 212 -2.3396 2.00000 213 -2.3287 2.00000 214 -2.3139 2.00000 215 -2.3112 2.00000 216 -2.2992 2.00000 217 -2.2735 2.00000 218 -2.2035 2.00000 219 -2.1034 2.00000 220 -2.0843 2.00000 221 -2.0744 2.00000 222 -2.0440 2.00000 223 -2.0039 2.00000 224 -1.8207 2.00000 225 -1.8084 2.00000 226 -1.8005 2.00000 227 -1.7899 2.00000 228 -1.7304 2.00000 229 -1.6679 2.00000 230 -1.6539 2.00000 231 -1.6225 2.00000 232 -1.5878 2.00000 233 -1.5829 2.00000 234 -1.5757 2.00000 235 -1.5296 2.00000 236 -1.4814 2.00000 237 -1.4781 2.00000 238 -1.4616 2.00000 239 -1.3671 2.00000 240 -1.3500 2.00000 241 -1.3495 2.00000 242 -1.3266 2.00000 243 -1.2659 2.00000 244 -1.2307 2.00000 245 -1.2291 2.00000 246 -1.1619 2.00000 247 -1.1357 2.00000 248 -1.1314 2.00000 249 -1.0926 2.00000 250 -1.0759 2.00000 251 -1.0526 2.00000 252 -1.0329 2.00000 253 -1.0255 2.00000 254 -1.0126 2.00000 255 -0.9826 2.00000 256 -0.9670 2.00000 257 -0.9304 2.00000 258 -0.9251 2.00000 259 -0.9144 2.00000 260 -0.9116 2.00000 261 -0.9012 2.00000 262 -0.8939 2.00000 263 -0.8612 2.00000 264 -0.8372 2.00000 265 -0.7982 2.00000 266 -0.7925 2.00000 267 -0.7894 2.00000 268 -0.7664 2.00000 269 -0.7487 2.00000 270 -0.7383 2.00000 271 -0.7279 2.00000 272 -0.7277 2.00000 273 -0.7023 2.00000 274 -0.6855 2.00000 275 -0.6043 2.00000 276 -0.5930 2.00000 277 -0.5917 2.00000 278 -0.5738 2.00000 279 -0.5139 2.00000 280 -0.4907 2.00000 281 4.5093 0.00000 282 5.4333 0.00000 283 5.7797 0.00000 284 6.1716 0.00000 285 6.2420 0.00000 286 6.4322 0.00000 287 6.5373 0.00000 288 6.6066 0.00000 289 6.6130 0.00000 290 6.6732 0.00000 291 6.9827 0.00000 292 7.0350 0.00000 293 7.0477 0.00000 294 7.1575 0.00000 295 7.2327 0.00000 296 7.2874 0.00000 297 7.3815 0.00000 298 7.4143 0.00000 299 7.5203 0.00000 300 7.5689 0.00000 301 7.6193 0.00000 302 7.6537 0.00000 303 7.6788 0.00000 304 7.7576 0.00000 305 7.7639 0.00000 306 7.8037 0.00000 307 7.9113 0.00000 308 7.9117 0.00000 309 7.9157 0.00000 310 7.9171 0.00000 311 7.9913 0.00000 312 8.0654 0.00000 313 8.0671 0.00000 314 8.0829 0.00000 315 8.1226 0.00000 316 8.1920 0.00000 317 8.2002 0.00000 318 8.2160 0.00000 319 8.2275 0.00000 320 8.2428 0.00000 321 8.2457 0.00000 322 8.2717 0.00000 323 8.3592 0.00000 324 8.4090 0.00000 325 8.4199 0.00000 326 8.4271 0.00000 327 8.4645 0.00000 328 8.4744 0.00000 329 8.4842 0.00000 330 8.6104 0.00000 331 8.6693 0.00000 332 8.6742 0.00000 333 8.6948 0.00000 334 8.7133 0.00000 335 8.7729 0.00000 336 8.7819 0.00000 337 8.8335 0.00000 338 8.8581 0.00000 339 8.8958 0.00000 340 8.9117 0.00000 341 8.9212 0.00000 342 8.9234 0.00000 343 8.9697 0.00000 344 8.9820 0.00000 345 9.0484 0.00000 346 9.0529 0.00000 347 9.0650 0.00000 348 9.1336 0.00000 349 9.1725 0.00000 350 9.1967 0.00000 351 9.2037 0.00000 352 9.2163 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9636 2.00000 2 -27.9636 2.00000 3 -27.7186 2.00000 4 -27.7186 2.00000 5 -27.6446 2.00000 6 -27.6446 2.00000 7 -27.6374 2.00000 8 -27.6374 2.00000 9 -23.3798 2.00000 10 -23.3707 2.00000 11 -23.3139 2.00000 12 -23.3083 2.00000 13 -23.1682 2.00000 14 -23.1598 2.00000 15 -23.1076 2.00000 16 -23.1028 2.00000 17 -20.5959 2.00000 18 -20.5868 2.00000 19 -20.4061 2.00000 20 -20.3902 2.00000 21 -19.8463 2.00000 22 -19.8461 2.00000 23 -19.7635 2.00000 24 -19.7621 2.00000 25 -19.7275 2.00000 26 -19.7266 2.00000 27 -19.6923 2.00000 28 -19.6902 2.00000 29 -19.6775 2.00000 30 -19.6562 2.00000 31 -19.6411 2.00000 32 -19.6320 2.00000 33 -19.5997 2.00000 34 -19.5860 2.00000 35 -19.4996 2.00000 36 -19.4974 2.00000 37 -19.3971 2.00000 38 -19.3926 2.00000 39 -19.2135 2.00000 40 -19.1715 2.00000 41 -19.1481 2.00000 42 -19.1267 2.00000 43 -19.1049 2.00000 44 -19.1009 2.00000 45 -19.0986 2.00000 46 -19.0944 2.00000 47 -19.0735 2.00000 48 -19.0532 2.00000 49 -19.0439 2.00000 50 -19.0242 2.00000 51 -18.9950 2.00000 52 -18.9947 2.00000 53 -18.9817 2.00000 54 -18.9590 2.00000 55 -18.8898 2.00000 56 -18.8785 2.00000 57 -18.8686 2.00000 58 -18.8644 2.00000 59 -18.8564 2.00000 60 -18.8439 2.00000 61 -18.8080 2.00000 62 -18.7894 2.00000 63 -13.3985 2.00000 64 -13.3983 2.00000 65 -12.9937 2.00000 66 -12.9922 2.00000 67 -12.9747 2.00000 68 -12.9739 2.00000 69 -12.8525 2.00000 70 -12.8514 2.00000 71 -11.4943 2.00000 72 -11.4937 2.00000 73 -11.4703 2.00000 74 -11.4692 2.00000 75 -11.4345 2.00000 76 -11.4343 2.00000 77 -11.2534 2.00000 78 -11.2532 2.00000 79 -11.2450 2.00000 80 -11.2449 2.00000 81 -11.2260 2.00000 82 -11.2249 2.00000 83 -11.2196 2.00000 84 -11.2185 2.00000 85 -11.1858 2.00000 86 -11.1857 2.00000 87 -11.1557 2.00000 88 -11.1556 2.00000 89 -11.1436 2.00000 90 -11.1429 2.00000 91 -11.1376 2.00000 92 -11.1372 2.00000 93 -11.1245 2.00000 94 -11.1244 2.00000 95 -9.4501 2.00000 96 -9.3525 2.00000 97 -9.2162 2.00000 98 -9.1212 2.00000 99 -9.0104 2.00000 100 -8.9210 2.00000 101 -8.7895 2.00000 102 -8.7306 2.00000 103 -8.4109 2.00000 104 -8.3922 2.00000 105 -8.3087 2.00000 106 -8.2780 2.00000 107 -7.7923 2.00000 108 -7.7590 2.00000 109 -7.7522 2.00000 110 -7.7162 2.00000 111 -7.6186 2.00000 112 -7.6011 2.00000 113 -7.5726 2.00000 114 -7.5459 2.00000 115 -7.5110 2.00000 116 -7.4974 2.00000 117 -7.4923 2.00000 118 -7.4594 2.00000 119 -7.4363 2.00000 120 -7.4091 2.00000 121 -7.3633 2.00000 122 -7.3086 2.00000 123 -7.2896 2.00000 124 -7.2068 2.00000 125 -7.0118 2.00000 126 -6.9756 2.00000 127 -6.9366 2.00000 128 -6.9315 2.00000 129 -6.6848 2.00000 130 -6.6725 2.00000 131 -6.6488 2.00000 132 -6.6394 2.00000 133 -6.5430 2.00000 134 -6.5425 2.00000 135 -6.4947 2.00000 136 -6.4321 2.00000 137 -6.4209 2.00000 138 -6.3958 2.00000 139 -6.2575 2.00000 140 -6.2535 2.00000 141 -6.2189 2.00000 142 -6.1830 2.00000 143 -6.1396 2.00000 144 -6.1395 2.00000 145 -6.0153 2.00000 146 -5.9719 2.00000 147 -5.8099 2.00000 148 -5.7746 2.00000 149 -5.6040 2.00000 150 -5.5954 2.00000 151 -5.3703 2.00000 152 -5.3388 2.00000 153 -5.3306 2.00000 154 -5.2899 2.00000 155 -4.9469 2.00000 156 -4.9421 2.00000 157 -4.8388 2.00000 158 -4.7792 2.00000 159 -4.6849 2.00000 160 -4.5742 2.00000 161 -4.5413 2.00000 162 -4.5051 2.00000 163 -4.4752 2.00000 164 -4.3511 2.00000 165 -4.2890 2.00000 166 -4.2604 2.00000 167 -4.1648 2.00000 168 -4.1055 2.00000 169 -3.9664 2.00000 170 -3.8307 2.00000 171 -3.6469 2.00000 172 -3.6114 2.00000 173 -3.5629 2.00000 174 -3.5607 2.00000 175 -3.5237 2.00000 176 -3.4963 2.00000 177 -3.4550 2.00000 178 -3.4342 2.00000 179 -3.4014 2.00000 180 -3.3927 2.00000 181 -3.3149 2.00000 182 -3.2923 2.00000 183 -3.2429 2.00000 184 -3.2341 2.00000 185 -3.2045 2.00000 186 -3.1885 2.00000 187 -3.1791 2.00000 188 -3.1557 2.00000 189 -3.1175 2.00000 190 -3.1146 2.00000 191 -3.0305 2.00000 192 -3.0208 2.00000 193 -2.9800 2.00000 194 -2.9799 2.00000 195 -2.9402 2.00000 196 -2.9179 2.00000 197 -2.9061 2.00000 198 -2.8848 2.00000 199 -2.8346 2.00000 200 -2.7931 2.00000 201 -2.7292 2.00000 202 -2.7268 2.00000 203 -2.6286 2.00000 204 -2.6241 2.00000 205 -2.5887 2.00000 206 -2.5769 2.00000 207 -2.5314 2.00000 208 -2.5130 2.00000 209 -2.4609 2.00000 210 -2.4271 2.00000 211 -2.3764 2.00000 212 -2.3523 2.00000 213 -2.3345 2.00000 214 -2.3344 2.00000 215 -2.3206 2.00000 216 -2.2908 2.00000 217 -2.2536 2.00000 218 -2.2453 2.00000 219 -2.0893 2.00000 220 -2.0861 2.00000 221 -2.0764 2.00000 222 -2.0698 2.00000 223 -1.9700 2.00000 224 -1.8463 2.00000 225 -1.8219 2.00000 226 -1.7923 2.00000 227 -1.7647 2.00000 228 -1.7610 2.00000 229 -1.6472 2.00000 230 -1.6376 2.00000 231 -1.6293 2.00000 232 -1.6089 2.00000 233 -1.5938 2.00000 234 -1.5473 2.00000 235 -1.5123 2.00000 236 -1.5067 2.00000 237 -1.4773 2.00000 238 -1.4772 2.00000 239 -1.3614 2.00000 240 -1.3566 2.00000 241 -1.3443 2.00000 242 -1.3279 2.00000 243 -1.2758 2.00000 244 -1.2592 2.00000 245 -1.2109 2.00000 246 -1.1546 2.00000 247 -1.1310 2.00000 248 -1.1259 2.00000 249 -1.0727 2.00000 250 -1.0603 2.00000 251 -1.0600 2.00000 252 -1.0420 2.00000 253 -1.0313 2.00000 254 -1.0225 2.00000 255 -0.9853 2.00000 256 -0.9764 2.00000 257 -0.9412 2.00000 258 -0.9256 2.00000 259 -0.9137 2.00000 260 -0.9021 2.00000 261 -0.9010 2.00000 262 -0.8818 2.00000 263 -0.8363 2.00000 264 -0.8174 2.00000 265 -0.8127 2.00000 266 -0.7995 2.00000 267 -0.7782 2.00000 268 -0.7734 2.00000 269 -0.7575 2.00000 270 -0.7563 2.00000 271 -0.7250 2.00000 272 -0.7193 2.00000 273 -0.7041 2.00000 274 -0.7007 2.00000 275 -0.6296 2.00000 276 -0.5960 2.00000 277 -0.5879 2.00000 278 -0.5362 2.00000 279 -0.5214 2.00000 280 -0.5024 2.00000 281 4.8555 0.00000 282 4.9517 0.00000 283 5.8630 0.00000 284 6.0293 0.00000 285 6.2927 0.00000 286 6.3544 0.00000 287 6.4815 0.00000 288 6.6172 0.00000 289 6.6871 0.00000 290 6.9043 0.00000 291 6.9461 0.00000 292 7.0078 0.00000 293 7.1756 0.00000 294 7.1983 0.00000 295 7.2911 0.00000 296 7.3012 0.00000 297 7.3421 0.00000 298 7.4809 0.00000 299 7.5210 0.00000 300 7.5548 0.00000 301 7.5738 0.00000 302 7.6331 0.00000 303 7.6885 0.00000 304 7.7525 0.00000 305 7.7666 0.00000 306 7.7743 0.00000 307 7.8234 0.00000 308 7.8829 0.00000 309 7.9360 0.00000 310 7.9561 0.00000 311 7.9733 0.00000 312 8.0203 0.00000 313 8.0364 0.00000 314 8.1066 0.00000 315 8.1182 0.00000 316 8.1435 0.00000 317 8.1566 0.00000 318 8.1903 0.00000 319 8.2091 0.00000 320 8.2144 0.00000 321 8.2851 0.00000 322 8.2972 0.00000 323 8.3804 0.00000 324 8.4174 0.00000 325 8.4317 0.00000 326 8.4749 0.00000 327 8.4982 0.00000 328 8.5446 0.00000 329 8.5716 0.00000 330 8.5806 0.00000 331 8.6100 0.00000 332 8.6713 0.00000 333 8.6795 0.00000 334 8.7226 0.00000 335 8.7382 0.00000 336 8.7778 0.00000 337 8.8074 0.00000 338 8.8197 0.00000 339 8.8484 0.00000 340 8.8689 0.00000 341 8.8964 0.00000 342 8.9350 0.00000 343 8.9366 0.00000 344 9.0103 0.00000 345 9.0614 0.00000 346 9.0870 0.00000 347 9.0967 0.00000 348 9.1278 0.00000 349 9.1749 0.00000 350 9.2049 0.00000 351 9.2412 0.00000 352 9.2630 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9636 2.00000 2 -27.9636 2.00000 3 -27.7186 2.00000 4 -27.7185 2.00000 5 -27.6446 2.00000 6 -27.6446 2.00000 7 -27.6374 2.00000 8 -27.6374 2.00000 9 -23.3789 2.00000 10 -23.3715 2.00000 11 -23.3150 2.00000 12 -23.3073 2.00000 13 -23.1688 2.00000 14 -23.1592 2.00000 15 -23.1070 2.00000 16 -23.1035 2.00000 17 -20.5959 2.00000 18 -20.5868 2.00000 19 -20.4060 2.00000 20 -20.3902 2.00000 21 -19.8464 2.00000 22 -19.8463 2.00000 23 -19.7626 2.00000 24 -19.7620 2.00000 25 -19.7285 2.00000 26 -19.7282 2.00000 27 -19.6959 2.00000 28 -19.6934 2.00000 29 -19.6656 2.00000 30 -19.6557 2.00000 31 -19.6401 2.00000 32 -19.6352 2.00000 33 -19.6076 2.00000 34 -19.5792 2.00000 35 -19.5004 2.00000 36 -19.4988 2.00000 37 -19.3962 2.00000 38 -19.3927 2.00000 39 -19.2123 2.00000 40 -19.1755 2.00000 41 -19.1515 2.00000 42 -19.1232 2.00000 43 -19.1039 2.00000 44 -19.1006 2.00000 45 -19.0961 2.00000 46 -19.0944 2.00000 47 -19.0760 2.00000 48 -19.0505 2.00000 49 -19.0434 2.00000 50 -19.0240 2.00000 51 -18.9982 2.00000 52 -18.9951 2.00000 53 -18.9824 2.00000 54 -18.9583 2.00000 55 -18.8873 2.00000 56 -18.8790 2.00000 57 -18.8701 2.00000 58 -18.8631 2.00000 59 -18.8569 2.00000 60 -18.8445 2.00000 61 -18.8086 2.00000 62 -18.7891 2.00000 63 -13.3991 2.00000 64 -13.3977 2.00000 65 -12.9952 2.00000 66 -12.9909 2.00000 67 -12.9753 2.00000 68 -12.9730 2.00000 69 -12.8531 2.00000 70 -12.8507 2.00000 71 -11.4947 2.00000 72 -11.4935 2.00000 73 -11.4700 2.00000 74 -11.4694 2.00000 75 -11.4344 2.00000 76 -11.4344 2.00000 77 -11.2552 2.00000 78 -11.2509 2.00000 79 -11.2448 2.00000 80 -11.2428 2.00000 81 -11.2305 2.00000 82 -11.2253 2.00000 83 -11.2218 2.00000 84 -11.2140 2.00000 85 -11.1877 2.00000 86 -11.1854 2.00000 87 -11.1568 2.00000 88 -11.1539 2.00000 89 -11.1446 2.00000 90 -11.1418 2.00000 91 -11.1413 2.00000 92 -11.1329 2.00000 93 -11.1258 2.00000 94 -11.1240 2.00000 95 -9.4804 2.00000 96 -9.2680 2.00000 97 -9.2255 2.00000 98 -9.0948 2.00000 99 -9.0842 2.00000 100 -8.9111 2.00000 101 -8.8813 2.00000 102 -8.6348 2.00000 103 -8.4111 2.00000 104 -8.3975 2.00000 105 -8.3101 2.00000 106 -8.2777 2.00000 107 -7.7911 2.00000 108 -7.7632 2.00000 109 -7.7470 2.00000 110 -7.7230 2.00000 111 -7.6211 2.00000 112 -7.5620 2.00000 113 -7.5614 2.00000 114 -7.5599 2.00000 115 -7.5392 2.00000 116 -7.4971 2.00000 117 -7.4796 2.00000 118 -7.4741 2.00000 119 -7.4172 2.00000 120 -7.4132 2.00000 121 -7.3711 2.00000 122 -7.3312 2.00000 123 -7.3073 2.00000 124 -7.2048 2.00000 125 -7.0038 2.00000 126 -6.9417 2.00000 127 -6.9409 2.00000 128 -6.9005 2.00000 129 -6.7677 2.00000 130 -6.7276 2.00000 131 -6.6062 2.00000 132 -6.5809 2.00000 133 -6.5665 2.00000 134 -6.4975 2.00000 135 -6.4925 2.00000 136 -6.4341 2.00000 137 -6.4288 2.00000 138 -6.4122 2.00000 139 -6.2873 2.00000 140 -6.2294 2.00000 141 -6.2196 2.00000 142 -6.1733 2.00000 143 -6.1519 2.00000 144 -6.1321 2.00000 145 -6.0280 2.00000 146 -5.9568 2.00000 147 -5.8006 2.00000 148 -5.7864 2.00000 149 -5.6029 2.00000 150 -5.5878 2.00000 151 -5.3886 2.00000 152 -5.3703 2.00000 153 -5.2899 2.00000 154 -5.2849 2.00000 155 -4.9669 2.00000 156 -4.9227 2.00000 157 -4.8085 2.00000 158 -4.7636 2.00000 159 -4.7427 2.00000 160 -4.5739 2.00000 161 -4.5374 2.00000 162 -4.5215 2.00000 163 -4.4534 2.00000 164 -4.3413 2.00000 165 -4.3014 2.00000 166 -4.2667 2.00000 167 -4.1805 2.00000 168 -4.0877 2.00000 169 -3.9722 2.00000 170 -3.8182 2.00000 171 -3.6588 2.00000 172 -3.6393 2.00000 173 -3.5884 2.00000 174 -3.5304 2.00000 175 -3.5267 2.00000 176 -3.4825 2.00000 177 -3.4512 2.00000 178 -3.4465 2.00000 179 -3.4254 2.00000 180 -3.3698 2.00000 181 -3.3119 2.00000 182 -3.2977 2.00000 183 -3.2541 2.00000 184 -3.2355 2.00000 185 -3.2307 2.00000 186 -3.1599 2.00000 187 -3.1528 2.00000 188 -3.1302 2.00000 189 -3.1258 2.00000 190 -3.1180 2.00000 191 -3.0326 2.00000 192 -3.0042 2.00000 193 -2.9900 2.00000 194 -2.9454 2.00000 195 -2.9440 2.00000 196 -2.9154 2.00000 197 -2.9149 2.00000 198 -2.9027 2.00000 199 -2.8080 2.00000 200 -2.7939 2.00000 201 -2.7361 2.00000 202 -2.6592 2.00000 203 -2.6367 2.00000 204 -2.6301 2.00000 205 -2.6008 2.00000 206 -2.5976 2.00000 207 -2.5836 2.00000 208 -2.4854 2.00000 209 -2.4601 2.00000 210 -2.4243 2.00000 211 -2.3911 2.00000 212 -2.3861 2.00000 213 -2.3392 2.00000 214 -2.3133 2.00000 215 -2.2983 2.00000 216 -2.2841 2.00000 217 -2.2691 2.00000 218 -2.2322 2.00000 219 -2.1148 2.00000 220 -2.0826 2.00000 221 -2.0785 2.00000 222 -2.0335 2.00000 223 -2.0067 2.00000 224 -1.8395 2.00000 225 -1.8257 2.00000 226 -1.8120 2.00000 227 -1.7545 2.00000 228 -1.7449 2.00000 229 -1.6651 2.00000 230 -1.6446 2.00000 231 -1.6160 2.00000 232 -1.5939 2.00000 233 -1.5730 2.00000 234 -1.5428 2.00000 235 -1.5293 2.00000 236 -1.5240 2.00000 237 -1.4770 2.00000 238 -1.4643 2.00000 239 -1.3683 2.00000 240 -1.3583 2.00000 241 -1.3473 2.00000 242 -1.3315 2.00000 243 -1.3224 2.00000 244 -1.2471 2.00000 245 -1.2167 2.00000 246 -1.1473 2.00000 247 -1.1154 2.00000 248 -1.1114 2.00000 249 -1.0681 2.00000 250 -1.0631 2.00000 251 -1.0527 2.00000 252 -1.0503 2.00000 253 -1.0305 2.00000 254 -1.0265 2.00000 255 -0.9909 2.00000 256 -0.9408 2.00000 257 -0.9300 2.00000 258 -0.9295 2.00000 259 -0.9182 2.00000 260 -0.9164 2.00000 261 -0.8680 2.00000 262 -0.8592 2.00000 263 -0.8516 2.00000 264 -0.8471 2.00000 265 -0.8220 2.00000 266 -0.7988 2.00000 267 -0.7981 2.00000 268 -0.7944 2.00000 269 -0.7507 2.00000 270 -0.7502 2.00000 271 -0.7222 2.00000 272 -0.7187 2.00000 273 -0.7013 2.00000 274 -0.6987 2.00000 275 -0.6250 2.00000 276 -0.6169 2.00000 277 -0.5842 2.00000 278 -0.5469 2.00000 279 -0.5060 2.00000 280 -0.4945 2.00000 281 5.0071 0.00000 282 5.1638 0.00000 283 5.2602 0.00000 284 6.0308 0.00000 285 6.2509 0.00000 286 6.4391 0.00000 287 6.5664 0.00000 288 6.6167 0.00000 289 6.7610 0.00000 290 6.7822 0.00000 291 7.0294 0.00000 292 7.0734 0.00000 293 7.1695 0.00000 294 7.2189 0.00000 295 7.3050 0.00000 296 7.3984 0.00000 297 7.4880 0.00000 298 7.4936 0.00000 299 7.4964 0.00000 300 7.5382 0.00000 301 7.5505 0.00000 302 7.6632 0.00000 303 7.6939 0.00000 304 7.7565 0.00000 305 7.7736 0.00000 306 7.7896 0.00000 307 7.8078 0.00000 308 7.8693 0.00000 309 7.8695 0.00000 310 7.9124 0.00000 311 7.9405 0.00000 312 7.9843 0.00000 313 8.0370 0.00000 314 8.0586 0.00000 315 8.0753 0.00000 316 8.1671 0.00000 317 8.2201 0.00000 318 8.2330 0.00000 319 8.2334 0.00000 320 8.2558 0.00000 321 8.2874 0.00000 322 8.3516 0.00000 323 8.3517 0.00000 324 8.3992 0.00000 325 8.4128 0.00000 326 8.4448 0.00000 327 8.4752 0.00000 328 8.5129 0.00000 329 8.5522 0.00000 330 8.5729 0.00000 331 8.5926 0.00000 332 8.6571 0.00000 333 8.7130 0.00000 334 8.7225 0.00000 335 8.7232 0.00000 336 8.7681 0.00000 337 8.7702 0.00000 338 8.7806 0.00000 339 8.7926 0.00000 340 8.9151 0.00000 341 8.9160 0.00000 342 8.9348 0.00000 343 8.9785 0.00000 344 8.9840 0.00000 345 9.0296 0.00000 346 9.0355 0.00000 347 9.0620 0.00000 348 9.1775 0.00000 349 9.2006 0.00000 350 9.2136 0.00000 351 9.2416 0.00000 352 9.2882 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9636 2.00000 2 -27.9636 2.00000 3 -27.7186 2.00000 4 -27.7185 2.00000 5 -27.6446 2.00000 6 -27.6446 2.00000 7 -27.6374 2.00000 8 -27.6374 2.00000 9 -23.3803 2.00000 10 -23.3693 2.00000 11 -23.3128 2.00000 12 -23.3090 2.00000 13 -23.1679 2.00000 14 -23.1607 2.00000 15 -23.1084 2.00000 16 -23.1022 2.00000 17 -20.5918 2.00000 18 -20.5907 2.00000 19 -20.4015 2.00000 20 -20.3949 2.00000 21 -19.8502 2.00000 22 -19.8446 2.00000 23 -19.7785 2.00000 24 -19.7616 2.00000 25 -19.7423 2.00000 26 -19.6942 2.00000 27 -19.6924 2.00000 28 -19.6914 2.00000 29 -19.6690 2.00000 30 -19.6633 2.00000 31 -19.6437 2.00000 32 -19.6054 2.00000 33 -19.6010 2.00000 34 -19.6010 2.00000 35 -19.5374 2.00000 36 -19.4580 2.00000 37 -19.4231 2.00000 38 -19.3619 2.00000 39 -19.2119 2.00000 40 -19.1661 2.00000 41 -19.1460 2.00000 42 -19.1316 2.00000 43 -19.1113 2.00000 44 -19.1006 2.00000 45 -19.0987 2.00000 46 -19.0973 2.00000 47 -19.0719 2.00000 48 -19.0571 2.00000 49 -19.0474 2.00000 50 -19.0240 2.00000 51 -19.0012 2.00000 52 -18.9894 2.00000 53 -18.9798 2.00000 54 -18.9591 2.00000 55 -18.8906 2.00000 56 -18.8819 2.00000 57 -18.8707 2.00000 58 -18.8638 2.00000 59 -18.8555 2.00000 60 -18.8424 2.00000 61 -18.8072 2.00000 62 -18.7894 2.00000 63 -13.4023 2.00000 64 -13.4022 2.00000 65 -12.9957 2.00000 66 -12.9919 2.00000 67 -12.9666 2.00000 68 -12.9666 2.00000 69 -12.8528 2.00000 70 -12.8508 2.00000 71 -11.4958 2.00000 72 -11.4947 2.00000 73 -11.4709 2.00000 74 -11.4691 2.00000 75 -11.4392 2.00000 76 -11.4387 2.00000 77 -11.2542 2.00000 78 -11.2479 2.00000 79 -11.2451 2.00000 80 -11.2415 2.00000 81 -11.2288 2.00000 82 -11.2254 2.00000 83 -11.2234 2.00000 84 -11.2139 2.00000 85 -11.1864 2.00000 86 -11.1857 2.00000 87 -11.1564 2.00000 88 -11.1540 2.00000 89 -11.1449 2.00000 90 -11.1426 2.00000 91 -11.1397 2.00000 92 -11.1343 2.00000 93 -11.1258 2.00000 94 -11.1236 2.00000 95 -9.3956 2.00000 96 -9.2355 2.00000 97 -9.1793 2.00000 98 -9.1593 2.00000 99 -8.9903 2.00000 100 -8.9589 2.00000 101 -8.9469 2.00000 102 -8.8082 2.00000 103 -8.4032 2.00000 104 -8.4001 2.00000 105 -8.3039 2.00000 106 -8.2947 2.00000 107 -7.7638 2.00000 108 -7.7601 2.00000 109 -7.7525 2.00000 110 -7.7509 2.00000 111 -7.6265 2.00000 112 -7.5919 2.00000 113 -7.5581 2.00000 114 -7.5359 2.00000 115 -7.5164 2.00000 116 -7.4917 2.00000 117 -7.4904 2.00000 118 -7.4521 2.00000 119 -7.4470 2.00000 120 -7.3962 2.00000 121 -7.3552 2.00000 122 -7.3148 2.00000 123 -7.2796 2.00000 124 -7.2097 2.00000 125 -7.0025 2.00000 126 -6.9963 2.00000 127 -6.8784 2.00000 128 -6.8389 2.00000 129 -6.7302 2.00000 130 -6.7260 2.00000 131 -6.6154 2.00000 132 -6.5881 2.00000 133 -6.5677 2.00000 134 -6.4957 2.00000 135 -6.4801 2.00000 136 -6.4217 2.00000 137 -6.3712 2.00000 138 -6.3482 2.00000 139 -6.3237 2.00000 140 -6.3216 2.00000 141 -6.2948 2.00000 142 -6.1834 2.00000 143 -6.1575 2.00000 144 -6.1572 2.00000 145 -5.9903 2.00000 146 -5.9861 2.00000 147 -5.8234 2.00000 148 -5.7507 2.00000 149 -5.6210 2.00000 150 -5.6017 2.00000 151 -5.3805 2.00000 152 -5.2985 2.00000 153 -5.2872 2.00000 154 -5.2833 2.00000 155 -5.0052 2.00000 156 -4.9320 2.00000 157 -4.8553 2.00000 158 -4.7377 2.00000 159 -4.6833 2.00000 160 -4.6362 2.00000 161 -4.5155 2.00000 162 -4.4881 2.00000 163 -4.4555 2.00000 164 -4.3312 2.00000 165 -4.3063 2.00000 166 -4.2458 2.00000 167 -4.1977 2.00000 168 -4.0794 2.00000 169 -3.9371 2.00000 170 -3.9077 2.00000 171 -3.6625 2.00000 172 -3.5990 2.00000 173 -3.5807 2.00000 174 -3.5775 2.00000 175 -3.5325 2.00000 176 -3.4696 2.00000 177 -3.4461 2.00000 178 -3.4239 2.00000 179 -3.4228 2.00000 180 -3.3914 2.00000 181 -3.2421 2.00000 182 -3.2397 2.00000 183 -3.2181 2.00000 184 -3.1942 2.00000 185 -3.1918 2.00000 186 -3.1714 2.00000 187 -3.1553 2.00000 188 -3.1348 2.00000 189 -3.1100 2.00000 190 -3.0966 2.00000 191 -3.0954 2.00000 192 -3.0287 2.00000 193 -3.0233 2.00000 194 -2.9820 2.00000 195 -2.9549 2.00000 196 -2.8989 2.00000 197 -2.8699 2.00000 198 -2.8620 2.00000 199 -2.8518 2.00000 200 -2.7920 2.00000 201 -2.7370 2.00000 202 -2.7094 2.00000 203 -2.6707 2.00000 204 -2.6626 2.00000 205 -2.6547 2.00000 206 -2.5902 2.00000 207 -2.5642 2.00000 208 -2.5594 2.00000 209 -2.4852 2.00000 210 -2.4579 2.00000 211 -2.4344 2.00000 212 -2.4074 2.00000 213 -2.3125 2.00000 214 -2.2806 2.00000 215 -2.2519 2.00000 216 -2.2490 2.00000 217 -2.2418 2.00000 218 -2.1878 2.00000 219 -2.0871 2.00000 220 -2.0700 2.00000 221 -2.0355 2.00000 222 -2.0236 2.00000 223 -1.8446 2.00000 224 -1.8337 2.00000 225 -1.8208 2.00000 226 -1.8041 2.00000 227 -1.7998 2.00000 228 -1.7353 2.00000 229 -1.6976 2.00000 230 -1.6609 2.00000 231 -1.6395 2.00000 232 -1.6083 2.00000 233 -1.6064 2.00000 234 -1.5969 2.00000 235 -1.5673 2.00000 236 -1.5636 2.00000 237 -1.5138 2.00000 238 -1.4747 2.00000 239 -1.3768 2.00000 240 -1.3364 2.00000 241 -1.3287 2.00000 242 -1.3277 2.00000 243 -1.2445 2.00000 244 -1.2227 2.00000 245 -1.1830 2.00000 246 -1.1420 2.00000 247 -1.1412 2.00000 248 -1.1238 2.00000 249 -1.1041 2.00000 250 -1.0706 2.00000 251 -1.0630 2.00000 252 -1.0484 2.00000 253 -1.0171 2.00000 254 -0.9948 2.00000 255 -0.9825 2.00000 256 -0.9797 2.00000 257 -0.9496 2.00000 258 -0.9248 2.00000 259 -0.9244 2.00000 260 -0.9204 2.00000 261 -0.9034 2.00000 262 -0.8509 2.00000 263 -0.8369 2.00000 264 -0.8347 2.00000 265 -0.8262 2.00000 266 -0.8176 2.00000 267 -0.7977 2.00000 268 -0.7968 2.00000 269 -0.7766 2.00000 270 -0.7701 2.00000 271 -0.7653 2.00000 272 -0.7377 2.00000 273 -0.7191 2.00000 274 -0.6670 2.00000 275 -0.6085 2.00000 276 -0.5904 2.00000 277 -0.5843 2.00000 278 -0.5688 2.00000 279 -0.5107 2.00000 280 -0.4846 2.00000 281 5.0770 0.00000 282 5.1722 0.00000 283 5.9100 0.00000 284 6.0237 0.00000 285 6.0936 0.00000 286 6.1627 0.00000 287 6.5722 0.00000 288 6.6370 0.00000 289 6.7254 0.00000 290 6.8844 0.00000 291 6.9128 0.00000 292 6.9860 0.00000 293 7.0159 0.00000 294 7.0617 0.00000 295 7.2614 0.00000 296 7.2964 0.00000 297 7.3256 0.00000 298 7.4590 0.00000 299 7.4852 0.00000 300 7.5105 0.00000 301 7.5417 0.00000 302 7.5906 0.00000 303 7.6476 0.00000 304 7.7233 0.00000 305 7.7306 0.00000 306 7.7441 0.00000 307 7.8503 0.00000 308 7.8738 0.00000 309 7.9523 0.00000 310 7.9559 0.00000 311 7.9968 0.00000 312 8.0226 0.00000 313 8.0582 0.00000 314 8.0697 0.00000 315 8.0801 0.00000 316 8.1072 0.00000 317 8.1301 0.00000 318 8.1838 0.00000 319 8.2307 0.00000 320 8.3130 0.00000 321 8.3252 0.00000 322 8.3507 0.00000 323 8.3972 0.00000 324 8.4445 0.00000 325 8.5066 0.00000 326 8.5114 0.00000 327 8.5257 0.00000 328 8.5360 0.00000 329 8.5646 0.00000 330 8.6446 0.00000 331 8.6459 0.00000 332 8.6691 0.00000 333 8.6957 0.00000 334 8.7269 0.00000 335 8.8128 0.00000 336 8.8200 0.00000 337 8.8314 0.00000 338 8.8528 0.00000 339 8.9004 0.00000 340 8.9108 0.00000 341 8.9550 0.00000 342 8.9630 0.00000 343 8.9852 0.00000 344 9.0571 0.00000 345 9.0706 0.00000 346 9.0962 0.00000 347 9.1265 0.00000 348 9.1581 0.00000 349 9.1693 0.00000 350 9.1945 0.00000 351 9.2735 0.00000 352 9.2761 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9636 2.00000 2 -27.9636 2.00000 3 -27.7186 2.00000 4 -27.7186 2.00000 5 -27.6446 2.00000 6 -27.6446 2.00000 7 -27.6374 2.00000 8 -27.6374 2.00000 9 -23.3795 2.00000 10 -23.3703 2.00000 11 -23.3138 2.00000 12 -23.3081 2.00000 13 -23.1686 2.00000 14 -23.1601 2.00000 15 -23.1078 2.00000 16 -23.1030 2.00000 17 -20.5921 2.00000 18 -20.5909 2.00000 19 -20.4016 2.00000 20 -20.3950 2.00000 21 -19.8494 2.00000 22 -19.8475 2.00000 23 -19.7707 2.00000 24 -19.7625 2.00000 25 -19.7445 2.00000 26 -19.6997 2.00000 27 -19.6917 2.00000 28 -19.6893 2.00000 29 -19.6799 2.00000 30 -19.6551 2.00000 31 -19.6364 2.00000 32 -19.6198 2.00000 33 -19.6009 2.00000 34 -19.5955 2.00000 35 -19.5335 2.00000 36 -19.4587 2.00000 37 -19.4243 2.00000 38 -19.3611 2.00000 39 -19.2114 2.00000 40 -19.1712 2.00000 41 -19.1482 2.00000 42 -19.1289 2.00000 43 -19.1108 2.00000 44 -19.1010 2.00000 45 -19.0962 2.00000 46 -19.0959 2.00000 47 -19.0735 2.00000 48 -19.0553 2.00000 49 -19.0445 2.00000 50 -19.0285 2.00000 51 -18.9966 2.00000 52 -18.9956 2.00000 53 -18.9803 2.00000 54 -18.9574 2.00000 55 -18.8915 2.00000 56 -18.8793 2.00000 57 -18.8700 2.00000 58 -18.8650 2.00000 59 -18.8560 2.00000 60 -18.8435 2.00000 61 -18.8075 2.00000 62 -18.7891 2.00000 63 -13.4025 2.00000 64 -13.4019 2.00000 65 -12.9939 2.00000 66 -12.9938 2.00000 67 -12.9670 2.00000 68 -12.9660 2.00000 69 -12.8519 2.00000 70 -12.8515 2.00000 71 -11.4956 2.00000 72 -11.4951 2.00000 73 -11.4705 2.00000 74 -11.4695 2.00000 75 -11.4392 2.00000 76 -11.4387 2.00000 77 -11.2519 2.00000 78 -11.2517 2.00000 79 -11.2434 2.00000 80 -11.2431 2.00000 81 -11.2268 2.00000 82 -11.2256 2.00000 83 -11.2202 2.00000 84 -11.2189 2.00000 85 -11.1857 2.00000 86 -11.1856 2.00000 87 -11.1556 2.00000 88 -11.1554 2.00000 89 -11.1438 2.00000 90 -11.1434 2.00000 91 -11.1374 2.00000 92 -11.1373 2.00000 93 -11.1245 2.00000 94 -11.1243 2.00000 95 -9.3995 2.00000 96 -9.2132 2.00000 97 -9.1806 2.00000 98 -9.1638 2.00000 99 -8.9867 2.00000 100 -8.9671 2.00000 101 -8.9637 2.00000 102 -8.7990 2.00000 103 -8.4037 2.00000 104 -8.4009 2.00000 105 -8.3033 2.00000 106 -8.2928 2.00000 107 -7.7703 2.00000 108 -7.7548 2.00000 109 -7.7498 2.00000 110 -7.7477 2.00000 111 -7.6211 2.00000 112 -7.6085 2.00000 113 -7.5575 2.00000 114 -7.5348 2.00000 115 -7.5251 2.00000 116 -7.4831 2.00000 117 -7.4716 2.00000 118 -7.4667 2.00000 119 -7.4175 2.00000 120 -7.4141 2.00000 121 -7.3626 2.00000 122 -7.3131 2.00000 123 -7.2956 2.00000 124 -7.1954 2.00000 125 -7.0515 2.00000 126 -6.9787 2.00000 127 -6.8718 2.00000 128 -6.8452 2.00000 129 -6.7118 2.00000 130 -6.6624 2.00000 131 -6.6430 2.00000 132 -6.6342 2.00000 133 -6.5272 2.00000 134 -6.5203 2.00000 135 -6.4900 2.00000 136 -6.4307 2.00000 137 -6.3570 2.00000 138 -6.3536 2.00000 139 -6.3527 2.00000 140 -6.2978 2.00000 141 -6.2550 2.00000 142 -6.1894 2.00000 143 -6.1806 2.00000 144 -6.1568 2.00000 145 -6.0058 2.00000 146 -5.9704 2.00000 147 -5.8007 2.00000 148 -5.7713 2.00000 149 -5.6201 2.00000 150 -5.5839 2.00000 151 -5.3796 2.00000 152 -5.3154 2.00000 153 -5.2964 2.00000 154 -5.2805 2.00000 155 -4.9720 2.00000 156 -4.9713 2.00000 157 -4.8178 2.00000 158 -4.7694 2.00000 159 -4.6989 2.00000 160 -4.5818 2.00000 161 -4.5174 2.00000 162 -4.5124 2.00000 163 -4.4655 2.00000 164 -4.3407 2.00000 165 -4.2977 2.00000 166 -4.2560 2.00000 167 -4.1956 2.00000 168 -4.0835 2.00000 169 -3.9283 2.00000 170 -3.9104 2.00000 171 -3.6662 2.00000 172 -3.6214 2.00000 173 -3.6037 2.00000 174 -3.5225 2.00000 175 -3.5066 2.00000 176 -3.5017 2.00000 177 -3.4463 2.00000 178 -3.4254 2.00000 179 -3.4204 2.00000 180 -3.3952 2.00000 181 -3.2466 2.00000 182 -3.2282 2.00000 183 -3.2073 2.00000 184 -3.2003 2.00000 185 -3.1638 2.00000 186 -3.1612 2.00000 187 -3.1475 2.00000 188 -3.1379 2.00000 189 -3.1220 2.00000 190 -3.1145 2.00000 191 -3.1059 2.00000 192 -3.0553 2.00000 193 -3.0525 2.00000 194 -2.9327 2.00000 195 -2.9157 2.00000 196 -2.9103 2.00000 197 -2.8790 2.00000 198 -2.8485 2.00000 199 -2.8125 2.00000 200 -2.7993 2.00000 201 -2.7361 2.00000 202 -2.7278 2.00000 203 -2.7074 2.00000 204 -2.6838 2.00000 205 -2.6363 2.00000 206 -2.6257 2.00000 207 -2.5719 2.00000 208 -2.5675 2.00000 209 -2.4547 2.00000 210 -2.4258 2.00000 211 -2.4250 2.00000 212 -2.3652 2.00000 213 -2.3188 2.00000 214 -2.3076 2.00000 215 -2.2770 2.00000 216 -2.2525 2.00000 217 -2.2206 2.00000 218 -2.2133 2.00000 219 -2.0846 2.00000 220 -2.0730 2.00000 221 -2.0358 2.00000 222 -2.0209 2.00000 223 -1.8503 2.00000 224 -1.8326 2.00000 225 -1.8267 2.00000 226 -1.8172 2.00000 227 -1.7952 2.00000 228 -1.7350 2.00000 229 -1.6996 2.00000 230 -1.6663 2.00000 231 -1.6262 2.00000 232 -1.6105 2.00000 233 -1.6030 2.00000 234 -1.5883 2.00000 235 -1.5659 2.00000 236 -1.5630 2.00000 237 -1.4988 2.00000 238 -1.4947 2.00000 239 -1.3588 2.00000 240 -1.3547 2.00000 241 -1.3395 2.00000 242 -1.3242 2.00000 243 -1.2419 2.00000 244 -1.2377 2.00000 245 -1.2096 2.00000 246 -1.1404 2.00000 247 -1.1093 2.00000 248 -1.1072 2.00000 249 -1.0839 2.00000 250 -1.0787 2.00000 251 -1.0691 2.00000 252 -1.0560 2.00000 253 -1.0293 2.00000 254 -1.0168 2.00000 255 -0.9685 2.00000 256 -0.9521 2.00000 257 -0.9517 2.00000 258 -0.9362 2.00000 259 -0.9132 2.00000 260 -0.9039 2.00000 261 -0.8890 2.00000 262 -0.8731 2.00000 263 -0.8489 2.00000 264 -0.8384 2.00000 265 -0.8237 2.00000 266 -0.8120 2.00000 267 -0.8025 2.00000 268 -0.7848 2.00000 269 -0.7736 2.00000 270 -0.7595 2.00000 271 -0.7551 2.00000 272 -0.7543 2.00000 273 -0.7084 2.00000 274 -0.7037 2.00000 275 -0.6347 2.00000 276 -0.5951 2.00000 277 -0.5769 2.00000 278 -0.5320 2.00000 279 -0.5129 2.00000 280 -0.5008 2.00000 281 5.2154 0.00000 282 5.3143 0.00000 283 5.6476 0.00000 284 5.7013 0.00000 285 6.2798 0.00000 286 6.3317 0.00000 287 6.3942 0.00000 288 6.4883 0.00000 289 6.7551 0.00000 290 6.8145 0.00000 291 6.9019 0.00000 292 7.0859 0.00000 293 7.1221 0.00000 294 7.2419 0.00000 295 7.2684 0.00000 296 7.3224 0.00000 297 7.3364 0.00000 298 7.4043 0.00000 299 7.4402 0.00000 300 7.5571 0.00000 301 7.5587 0.00000 302 7.5718 0.00000 303 7.6713 0.00000 304 7.7540 0.00000 305 7.7844 0.00000 306 7.8073 0.00000 307 7.8601 0.00000 308 7.9248 0.00000 309 7.9389 0.00000 310 7.9418 0.00000 311 7.9777 0.00000 312 8.0176 0.00000 313 8.0508 0.00000 314 8.0742 0.00000 315 8.0826 0.00000 316 8.1228 0.00000 317 8.1240 0.00000 318 8.1683 0.00000 319 8.2133 0.00000 320 8.2362 0.00000 321 8.2626 0.00000 322 8.2935 0.00000 323 8.3511 0.00000 324 8.4480 0.00000 325 8.4605 0.00000 326 8.4617 0.00000 327 8.5038 0.00000 328 8.5477 0.00000 329 8.6096 0.00000 330 8.6216 0.00000 331 8.6625 0.00000 332 8.6955 0.00000 333 8.7124 0.00000 334 8.7731 0.00000 335 8.7756 0.00000 336 8.7950 0.00000 337 8.8005 0.00000 338 8.8379 0.00000 339 8.8733 0.00000 340 8.8918 0.00000 341 9.0008 0.00000 342 9.0100 0.00000 343 9.0329 0.00000 344 9.0396 0.00000 345 9.0621 0.00000 346 9.0887 0.00000 347 9.1385 0.00000 348 9.1618 0.00000 349 9.1875 0.00000 350 9.2381 0.00000 351 9.2691 0.00000 352 9.2810 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9636 2.00000 2 -27.9636 2.00000 3 -27.7186 2.00000 4 -27.7185 2.00000 5 -27.6446 2.00000 6 -27.6446 2.00000 7 -27.6374 2.00000 8 -27.6374 2.00000 9 -23.3785 2.00000 10 -23.3712 2.00000 11 -23.3148 2.00000 12 -23.3072 2.00000 13 -23.1692 2.00000 14 -23.1595 2.00000 15 -23.1072 2.00000 16 -23.1037 2.00000 17 -20.5920 2.00000 18 -20.5908 2.00000 19 -20.4016 2.00000 20 -20.3950 2.00000 21 -19.8515 2.00000 22 -19.8469 2.00000 23 -19.7644 2.00000 24 -19.7609 2.00000 25 -19.7468 2.00000 26 -19.7010 2.00000 27 -19.6950 2.00000 28 -19.6924 2.00000 29 -19.6850 2.00000 30 -19.6509 2.00000 31 -19.6268 2.00000 32 -19.6245 2.00000 33 -19.6016 2.00000 34 -19.5919 2.00000 35 -19.5372 2.00000 36 -19.4601 2.00000 37 -19.4240 2.00000 38 -19.3593 2.00000 39 -19.2105 2.00000 40 -19.1752 2.00000 41 -19.1520 2.00000 42 -19.1264 2.00000 43 -19.1096 2.00000 44 -19.0982 2.00000 45 -19.0965 2.00000 46 -19.0941 2.00000 47 -19.0747 2.00000 48 -19.0558 2.00000 49 -19.0420 2.00000 50 -19.0267 2.00000 51 -19.0015 2.00000 52 -18.9947 2.00000 53 -18.9814 2.00000 54 -18.9572 2.00000 55 -18.8925 2.00000 56 -18.8759 2.00000 57 -18.8702 2.00000 58 -18.8658 2.00000 59 -18.8559 2.00000 60 -18.8444 2.00000 61 -18.8078 2.00000 62 -18.7889 2.00000 63 -13.4029 2.00000 64 -13.4016 2.00000 65 -12.9950 2.00000 66 -12.9928 2.00000 67 -12.9679 2.00000 68 -12.9649 2.00000 69 -12.8530 2.00000 70 -12.8503 2.00000 71 -11.4955 2.00000 72 -11.4954 2.00000 73 -11.4719 2.00000 74 -11.4681 2.00000 75 -11.4390 2.00000 76 -11.4389 2.00000 77 -11.2537 2.00000 78 -11.2479 2.00000 79 -11.2456 2.00000 80 -11.2411 2.00000 81 -11.2301 2.00000 82 -11.2252 2.00000 83 -11.2229 2.00000 84 -11.2149 2.00000 85 -11.1876 2.00000 86 -11.1852 2.00000 87 -11.1567 2.00000 88 -11.1537 2.00000 89 -11.1462 2.00000 90 -11.1417 2.00000 91 -11.1403 2.00000 92 -11.1337 2.00000 93 -11.1259 2.00000 94 -11.1232 2.00000 95 -9.4024 2.00000 96 -9.2024 2.00000 97 -9.1670 2.00000 98 -9.1565 2.00000 99 -9.0377 2.00000 100 -8.9770 2.00000 101 -8.9373 2.00000 102 -8.7915 2.00000 103 -8.4052 2.00000 104 -8.4028 2.00000 105 -8.3023 2.00000 106 -8.2913 2.00000 107 -7.7691 2.00000 108 -7.7577 2.00000 109 -7.7436 2.00000 110 -7.7318 2.00000 111 -7.6209 2.00000 112 -7.6169 2.00000 113 -7.5583 2.00000 114 -7.5505 2.00000 115 -7.5293 2.00000 116 -7.4898 2.00000 117 -7.4895 2.00000 118 -7.4281 2.00000 119 -7.4221 2.00000 120 -7.3908 2.00000 121 -7.3893 2.00000 122 -7.3267 2.00000 123 -7.3020 2.00000 124 -7.1989 2.00000 125 -7.0312 2.00000 126 -6.9655 2.00000 127 -6.8384 2.00000 128 -6.8166 2.00000 129 -6.7475 2.00000 130 -6.7467 2.00000 131 -6.6391 2.00000 132 -6.5800 2.00000 133 -6.5634 2.00000 134 -6.5190 2.00000 135 -6.4856 2.00000 136 -6.4250 2.00000 137 -6.3577 2.00000 138 -6.3430 2.00000 139 -6.3422 2.00000 140 -6.2943 2.00000 141 -6.2441 2.00000 142 -6.2273 2.00000 143 -6.1595 2.00000 144 -6.1563 2.00000 145 -6.0270 2.00000 146 -5.9446 2.00000 147 -5.7932 2.00000 148 -5.7856 2.00000 149 -5.6181 2.00000 150 -5.5687 2.00000 151 -5.3795 2.00000 152 -5.3532 2.00000 153 -5.2827 2.00000 154 -5.2668 2.00000 155 -4.9949 2.00000 156 -4.9544 2.00000 157 -4.8255 2.00000 158 -4.7517 2.00000 159 -4.7193 2.00000 160 -4.5416 2.00000 161 -4.5186 2.00000 162 -4.5067 2.00000 163 -4.4927 2.00000 164 -4.3586 2.00000 165 -4.3111 2.00000 166 -4.2447 2.00000 167 -4.2106 2.00000 168 -4.0735 2.00000 169 -3.9176 2.00000 170 -3.9061 2.00000 171 -3.6715 2.00000 172 -3.6657 2.00000 173 -3.5608 2.00000 174 -3.5169 2.00000 175 -3.5136 2.00000 176 -3.4914 2.00000 177 -3.4564 2.00000 178 -3.4347 2.00000 179 -3.4209 2.00000 180 -3.4027 2.00000 181 -3.2133 2.00000 182 -3.2111 2.00000 183 -3.2073 2.00000 184 -3.2050 2.00000 185 -3.1769 2.00000 186 -3.1685 2.00000 187 -3.1315 2.00000 188 -3.1143 2.00000 189 -3.1086 2.00000 190 -3.1047 2.00000 191 -3.0878 2.00000 192 -3.0525 2.00000 193 -3.0367 2.00000 194 -3.0105 2.00000 195 -2.9742 2.00000 196 -2.9025 2.00000 197 -2.8766 2.00000 198 -2.8337 2.00000 199 -2.7993 2.00000 200 -2.7963 2.00000 201 -2.7175 2.00000 202 -2.7073 2.00000 203 -2.6980 2.00000 204 -2.6885 2.00000 205 -2.6701 2.00000 206 -2.5837 2.00000 207 -2.5768 2.00000 208 -2.5660 2.00000 209 -2.4739 2.00000 210 -2.4572 2.00000 211 -2.4305 2.00000 212 -2.3730 2.00000 213 -2.3322 2.00000 214 -2.2805 2.00000 215 -2.2779 2.00000 216 -2.2393 2.00000 217 -2.2232 2.00000 218 -2.2097 2.00000 219 -2.0814 2.00000 220 -2.0739 2.00000 221 -2.0492 2.00000 222 -2.0232 2.00000 223 -1.8465 2.00000 224 -1.8420 2.00000 225 -1.8316 2.00000 226 -1.8225 2.00000 227 -1.7929 2.00000 228 -1.7254 2.00000 229 -1.7001 2.00000 230 -1.6747 2.00000 231 -1.6145 2.00000 232 -1.6130 2.00000 233 -1.5955 2.00000 234 -1.5806 2.00000 235 -1.5674 2.00000 236 -1.5626 2.00000 237 -1.5164 2.00000 238 -1.4761 2.00000 239 -1.3740 2.00000 240 -1.3543 2.00000 241 -1.3457 2.00000 242 -1.3224 2.00000 243 -1.2728 2.00000 244 -1.2623 2.00000 245 -1.1712 2.00000 246 -1.1428 2.00000 247 -1.1004 2.00000 248 -1.0983 2.00000 249 -1.0871 2.00000 250 -1.0602 2.00000 251 -1.0585 2.00000 252 -1.0583 2.00000 253 -1.0392 2.00000 254 -1.0064 2.00000 255 -0.9654 2.00000 256 -0.9474 2.00000 257 -0.9473 2.00000 258 -0.9399 2.00000 259 -0.9211 2.00000 260 -0.8971 2.00000 261 -0.8966 2.00000 262 -0.8618 2.00000 263 -0.8527 2.00000 264 -0.8420 2.00000 265 -0.8210 2.00000 266 -0.8168 2.00000 267 -0.8128 2.00000 268 -0.8086 2.00000 269 -0.7769 2.00000 270 -0.7574 2.00000 271 -0.7495 2.00000 272 -0.7323 2.00000 273 -0.7140 2.00000 274 -0.6914 2.00000 275 -0.6528 2.00000 276 -0.6104 2.00000 277 -0.5699 2.00000 278 -0.5426 2.00000 279 -0.4978 2.00000 280 -0.4950 2.00000 281 5.3012 0.00000 282 5.3490 0.00000 283 5.7230 0.00000 284 5.8240 0.00000 285 5.8752 0.00000 286 6.0918 0.00000 287 6.4433 0.00000 288 6.5992 0.00000 289 6.6205 0.00000 290 6.8066 0.00000 291 7.0626 0.00000 292 7.1109 0.00000 293 7.1754 0.00000 294 7.2518 0.00000 295 7.2643 0.00000 296 7.2878 0.00000 297 7.4105 0.00000 298 7.4295 0.00000 299 7.4803 0.00000 300 7.5045 0.00000 301 7.6147 0.00000 302 7.6918 0.00000 303 7.7354 0.00000 304 7.7653 0.00000 305 7.7668 0.00000 306 7.8509 0.00000 307 7.8693 0.00000 308 7.8943 0.00000 309 7.9065 0.00000 310 7.9633 0.00000 311 7.9852 0.00000 312 8.0293 0.00000 313 8.0542 0.00000 314 8.0563 0.00000 315 8.0824 0.00000 316 8.1379 0.00000 317 8.1509 0.00000 318 8.1617 0.00000 319 8.1974 0.00000 320 8.2147 0.00000 321 8.2311 0.00000 322 8.2803 0.00000 323 8.2892 0.00000 324 8.3078 0.00000 325 8.4154 0.00000 326 8.5184 0.00000 327 8.5203 0.00000 328 8.5957 0.00000 329 8.5991 0.00000 330 8.6294 0.00000 331 8.6694 0.00000 332 8.6808 0.00000 333 8.7243 0.00000 334 8.7252 0.00000 335 8.7613 0.00000 336 8.7651 0.00000 337 8.7856 0.00000 338 8.7930 0.00000 339 8.8420 0.00000 340 8.9809 0.00000 341 8.9817 0.00000 342 8.9989 0.00000 343 9.0465 0.00000 344 9.0513 0.00000 345 9.0993 0.00000 346 9.1343 0.00000 347 9.1572 0.00000 348 9.1656 0.00000 349 9.1916 0.00000 350 9.1987 0.00000 351 9.2966 0.00000 352 9.3315 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.158 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.158 -2.165 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.720 -0.000 -0.000 -16.474 -0.000 -0.000 -0.000 -0.001 -0.000 -16.722 0.002 -0.000 -16.477 0.002 -0.002 -0.003 -0.000 0.002 -16.721 -0.000 0.002 -16.475 -0.000 -0.000 -16.474 -0.000 -0.000 -16.225 -0.000 -0.000 -0.000 -0.001 -0.000 -16.477 0.002 -0.000 -16.228 0.002 -0.002 -0.003 -0.000 0.002 -16.475 -0.000 0.002 -16.226 -0.000 -0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.002 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.008 -0.050 0.000 0.008 0.051 0.000 0.000 0.001 -0.001 0.000 -0.006 0.229 0.000 0.055 0.086 0.000 -0.049 -0.057 0.000 0.000 0.002 0.001 -0.000 0.000 0.000 3.395 0.000 0.000 -1.371 0.000 0.000 0.046 0.009 0.000 0.000 0.000 -0.008 0.055 0.000 3.324 0.071 0.000 -1.330 -0.051 0.000 0.000 0.029 -0.011 -0.011 -0.050 0.086 0.000 0.071 3.341 0.000 -0.051 -1.331 0.000 0.000 -0.033 -0.020 0.007 0.000 0.000 -1.371 0.000 0.000 1.358 0.000 0.000 -0.035 -0.008 0.000 0.000 0.000 0.008 -0.049 0.000 -1.330 -0.051 0.000 1.346 0.031 0.000 0.000 -0.024 0.014 0.010 0.051 -0.057 0.000 -0.051 -1.331 0.000 0.031 1.331 0.000 0.000 0.026 0.018 -0.002 0.000 0.000 0.046 0.000 0.000 -0.035 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.029 -0.033 0.000 -0.024 0.026 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.011 -0.020 0.000 0.014 0.018 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.011 0.007 0.000 0.010 -0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2965948 Edisp (eV): -12.28684 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1149.05653 1149.05653 1149.05653 Ewald -5181.11738 -7810.18776 -7973.09063 -0.00000 0.00000 311.41700 Hartree 5825.16147 4095.97342 4153.28244 0.00000 -0.00002 268.63247 E(xc) -2507.97089 -2513.49838 -2513.53985 0.00015 0.00001 0.59594 Local -8847.92887 -4711.03433 -4600.36206 0.00177 0.00005 -590.67053 n-local -687.35210 -693.71368 -698.00234 -0.01345 -0.00065 -0.96007 augment 153.13434 166.62925 165.21825 -0.00128 -0.00007 1.49718 Kinetic 10108.24804 10328.04923 10331.41297 0.06041 0.00545 9.20397 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.99299 -13.14116 -14.04618 -0.00000 0.00000 0.17172 ------------------------------------------------------------------------------------- Total -1.76186 -1.86687 -0.07087 0.00000 0.00000 -0.11231 in kB -1.87844 -1.99040 -0.07556 0.00000 0.00000 -0.11974 external pressure = -1.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1502.74 direct lattice vectors reciprocal lattice vectors 19.451247569 0.000000000 -0.014734660 0.051413929 -0.060703357 0.004414964 9.725623785 8.236776824 -0.007367330 0.000000000 0.121406713 0.000000000 -0.805477817 0.000000000 9.380095115 0.000080763 0.000000000 0.106615662 length of vectors 19.451253150 12.744893280 9.414615174 0.079672966 0.121406713 0.106615693 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.145E+03 0.941E-05 0.538E+02 0.144E+03 0.161E-10 -.540E+02 0.121E+01 0.000E+00 0.243E+00 -.115E-01 -.459E-06 -.103E-01 0.145E+03 -.941E-05 -.538E+02 -.144E+03 -.138E-10 0.540E+02 -.121E+01 0.000E+00 -.243E+00 0.115E-01 0.459E-06 0.103E-01 -.144E+03 -.706E-05 0.668E+02 0.143E+03 -.724E-11 -.668E+02 0.109E+01 0.847E-21 -.377E-01 0.147E-01 0.138E-06 -.486E-02 0.144E+03 0.706E-05 -.668E+02 -.143E+03 0.883E-11 0.668E+02 -.109E+01 -.847E-21 0.377E-01 -.147E-01 -.138E-06 0.486E-02 -.333E+02 -.796E+02 -.659E+02 0.327E+02 0.789E+02 0.662E+02 0.526E+00 0.643E+00 -.246E+00 -.927E-02 0.450E-02 0.537E-02 0.333E+02 -.796E+02 0.659E+02 -.327E+02 0.789E+02 -.662E+02 -.526E+00 0.643E+00 0.246E+00 0.927E-02 0.450E-02 -.537E-02 0.333E+02 0.796E+02 0.659E+02 -.327E+02 -.789E+02 -.662E+02 -.526E+00 -.643E+00 0.246E+00 0.927E-02 -.450E-02 -.537E-02 -.333E+02 0.796E+02 -.659E+02 0.327E+02 -.789E+02 0.662E+02 0.526E+00 -.643E+00 -.246E+00 -.927E-02 -.450E-02 0.537E-02 -.682E-13 -.243E-13 -.292E-11 0.299E-12 -.110E-12 -.349E-12 0.000E+00 0.000E+00 0.827E-24 0.250E-12 0.489E-12 -.665E-12 -.805E-13 0.129E-12 0.493E-13 0.326E-12 0.779E-13 -.892E-13 0.472E-24 0.000E+00 -.517E-25 -.876E-12 -.225E-12 0.575E-12 -.656E-13 -.531E-14 -.119E-13 -.419E-12 -.525E-13 -.200E-12 -.827E-24 0.000E+00 0.165E-23 0.855E-12 0.650E-12 0.643E-12 -.691E-12 -.307E-12 0.214E-11 -.772E-13 -.115E-12 0.298E-12 0.775E-24 0.000E+00 0.000E+00 -.489E-12 -.252E-12 -.612E-13 0.174E+01 0.287E+01 -.194E+00 -.183E+01 -.257E+01 -.130E-01 0.135E+00 -.365E+00 0.213E+00 -.212E-03 0.460E-02 -.558E-03 -.174E+01 0.287E+01 0.194E+00 0.183E+01 -.257E+01 0.130E-01 -.135E+00 -.365E+00 -.213E+00 0.213E-03 0.460E-02 0.558E-03 -.174E+01 -.287E+01 0.194E+00 0.183E+01 0.257E+01 0.130E-01 -.135E+00 0.365E+00 -.213E+00 0.212E-03 -.460E-02 0.558E-03 0.174E+01 -.287E+01 -.194E+00 -.183E+01 0.257E+01 -.130E-01 0.135E+00 0.365E+00 0.213E+00 -.213E-03 -.460E-02 -.558E-03 -.533E+02 0.171E+01 -.295E+01 0.520E+02 -.332E+01 0.238E+01 0.133E+01 0.160E+01 0.504E+00 -.820E-02 0.453E-02 -.183E-02 0.533E+02 0.171E+01 0.295E+01 -.520E+02 -.332E+01 -.238E+01 -.133E+01 0.160E+01 -.504E+00 0.820E-02 0.453E-02 0.183E-02 0.533E+02 -.171E+01 0.295E+01 -.520E+02 0.332E+01 -.238E+01 -.133E+01 -.160E+01 -.504E+00 0.820E-02 -.453E-02 0.183E-02 -.533E+02 -.171E+01 -.295E+01 0.520E+02 0.332E+01 0.238E+01 0.133E+01 -.160E+01 0.504E+00 -.820E-02 -.453E-02 -.183E-02 0.540E+02 0.807E+00 0.454E+01 -.563E+02 0.158E+00 -.370E+01 0.223E+01 -.107E+01 -.957E+00 -.131E-02 0.830E-02 0.549E-02 -.540E+02 0.807E+00 -.454E+01 0.563E+02 0.158E+00 0.370E+01 -.223E+01 -.107E+01 0.957E+00 0.131E-02 0.830E-02 -.549E-02 -.540E+02 -.807E+00 -.454E+01 0.563E+02 -.158E+00 0.370E+01 -.223E+01 0.107E+01 0.957E+00 0.131E-02 -.830E-02 -.549E-02 0.540E+02 -.807E+00 0.454E+01 -.563E+02 -.158E+00 -.370E+01 0.223E+01 0.107E+01 -.957E+00 -.131E-02 -.830E-02 0.549E-02 0.261E+01 -.104E-05 -.535E+02 -.290E+01 -.921E-11 0.538E+02 0.324E+00 0.000E+00 -.261E+00 0.770E-02 0.136E-06 -.216E-02 -.261E+01 0.104E-05 0.535E+02 0.290E+01 0.985E-11 -.538E+02 -.324E+00 0.000E+00 0.261E+00 -.770E-02 -.136E-06 0.216E-02 0.280E+01 -.793E-06 0.705E+02 -.296E+01 -.580E-11 -.710E+02 0.211E+00 0.000E+00 0.565E+00 0.668E-02 -.431E-08 0.286E-02 -.280E+01 0.793E-06 -.705E+02 0.296E+01 0.325E-11 0.710E+02 -.211E+00 0.000E+00 -.565E+00 -.668E-02 0.430E-08 -.286E-02 0.117E+02 -.747E+02 0.351E+02 -.119E+02 0.749E+02 -.355E+02 0.189E+00 -.176E+00 0.392E+00 -.921E-02 0.382E-02 -.198E-02 -.117E+02 -.747E+02 -.351E+02 0.119E+02 0.749E+02 0.355E+02 -.189E+00 -.176E+00 -.392E+00 0.921E-02 0.382E-02 0.198E-02 -.117E+02 0.747E+02 -.351E+02 0.119E+02 -.749E+02 0.355E+02 -.189E+00 0.176E+00 -.392E+00 0.921E-02 -.382E-02 0.198E-02 0.117E+02 0.747E+02 0.351E+02 -.119E+02 -.749E+02 -.355E+02 0.189E+00 0.176E+00 0.392E+00 -.921E-02 -.382E-02 -.198E-02 0.173E+02 -.196E+03 0.116E+03 -.281E+02 0.230E+03 -.138E+03 0.108E+02 -.340E+02 0.221E+02 0.281E-03 0.110E-01 0.605E-03 -.173E+02 -.196E+03 -.116E+03 0.281E+02 0.230E+03 0.138E+03 -.108E+02 -.340E+02 -.221E+02 -.281E-03 0.110E-01 -.604E-03 -.173E+02 0.196E+03 -.116E+03 0.281E+02 -.230E+03 0.138E+03 -.108E+02 0.340E+02 -.221E+02 -.281E-03 -.110E-01 -.605E-03 0.173E+02 0.196E+03 0.116E+03 -.281E+02 -.230E+03 -.138E+03 0.108E+02 0.340E+02 0.221E+02 0.281E-03 -.110E-01 0.604E-03 0.121E+02 0.205E+03 0.119E+03 -.213E+02 -.239E+03 -.144E+03 0.920E+01 0.348E+02 0.247E+02 -.251E-02 0.111E-01 0.281E-02 -.121E+02 0.205E+03 -.119E+03 0.213E+02 -.239E+03 0.144E+03 -.920E+01 0.348E+02 -.247E+02 0.251E-02 0.111E-01 -.281E-02 -.121E+02 -.205E+03 -.119E+03 0.213E+02 0.239E+03 0.144E+03 -.920E+01 -.348E+02 -.247E+02 0.251E-02 -.111E-01 -.281E-02 0.121E+02 -.205E+03 0.119E+03 -.213E+02 0.239E+03 -.144E+03 0.920E+01 -.348E+02 0.247E+02 -.251E-02 -.111E-01 0.281E-02 0.299E+02 0.280E+02 -.222E+03 -.431E+02 -.316E+02 0.261E+03 0.133E+02 0.354E+01 -.395E+02 -.421E-02 0.935E-02 -.206E-02 -.299E+02 0.280E+02 0.222E+03 0.431E+02 -.316E+02 -.261E+03 -.133E+02 0.354E+01 0.395E+02 0.422E-02 0.935E-02 0.206E-02 -.299E+02 -.280E+02 0.222E+03 0.431E+02 0.316E+02 -.261E+03 -.133E+02 -.354E+01 0.395E+02 0.421E-02 -.935E-02 0.206E-02 0.299E+02 -.280E+02 -.222E+03 -.431E+02 0.316E+02 0.261E+03 0.133E+02 -.354E+01 -.395E+02 -.422E-02 -.935E-02 -.206E-02 -.103E+02 -.202E+03 0.895E+02 0.281E+01 0.238E+03 -.106E+03 0.755E+01 -.359E+02 0.161E+02 -.602E-02 0.273E-02 -.243E-02 0.103E+02 -.202E+03 -.895E+02 -.281E+01 0.238E+03 0.106E+03 -.755E+01 -.359E+02 -.161E+02 0.602E-02 0.274E-02 0.243E-02 0.103E+02 0.202E+03 -.895E+02 -.281E+01 -.238E+03 0.106E+03 -.755E+01 0.359E+02 -.161E+02 0.602E-02 -.273E-02 0.243E-02 -.103E+02 0.202E+03 0.895E+02 0.281E+01 -.238E+03 -.106E+03 0.755E+01 0.359E+02 0.161E+02 -.602E-02 -.274E-02 -.243E-02 0.945E+01 0.198E+03 0.986E+02 -.189E+02 -.232E+03 -.115E+03 0.955E+01 0.338E+02 0.163E+02 0.542E-03 0.471E-02 -.106E-02 -.945E+01 0.198E+03 -.986E+02 0.189E+02 -.232E+03 0.115E+03 -.955E+01 0.338E+02 -.163E+02 -.542E-03 0.472E-02 0.106E-02 -.945E+01 -.198E+03 -.986E+02 0.189E+02 0.232E+03 0.115E+03 -.955E+01 -.338E+02 -.163E+02 -.542E-03 -.471E-02 0.106E-02 0.945E+01 -.198E+03 0.986E+02 -.189E+02 0.232E+03 -.115E+03 0.955E+01 -.338E+02 0.163E+02 0.542E-03 -.472E-02 -.106E-02 0.213E+02 -.232E+02 -.208E+03 -.335E+02 0.271E+02 0.245E+03 0.122E+02 -.387E+01 -.371E+02 -.105E-02 0.135E-01 -.328E-02 -.213E+02 -.232E+02 0.208E+03 0.335E+02 0.271E+02 -.245E+03 -.122E+02 -.387E+01 0.371E+02 0.105E-02 0.135E-01 0.328E-02 -.213E+02 0.232E+02 0.208E+03 0.335E+02 -.271E+02 -.245E+03 -.122E+02 0.387E+01 0.371E+02 0.105E-02 -.135E-01 0.328E-02 0.213E+02 0.232E+02 -.208E+03 -.335E+02 -.271E+02 0.245E+03 0.122E+02 0.387E+01 -.371E+02 -.105E-02 -.135E-01 -.328E-02 -.243E+03 -.432E+02 -.111E+02 0.284E+03 0.492E+02 0.148E+02 -.402E+02 -.599E+01 -.369E+01 -.624E-02 0.330E-02 -.167E-02 0.243E+03 -.432E+02 0.111E+02 -.284E+03 0.492E+02 -.148E+02 0.402E+02 -.599E+01 0.369E+01 0.624E-02 0.330E-02 0.167E-02 0.243E+03 0.432E+02 0.111E+02 -.284E+03 -.492E+02 -.148E+02 0.402E+02 0.599E+01 0.369E+01 0.624E-02 -.330E-02 0.167E-02 -.243E+03 0.432E+02 -.111E+02 0.284E+03 -.492E+02 0.148E+02 -.402E+02 0.599E+01 -.369E+01 -.624E-02 -.330E-02 -.167E-02 -.276E+03 0.173E+02 0.499E+01 0.322E+03 -.185E+02 -.410E+01 -.468E+02 0.125E+01 -.924E+00 0.534E-02 0.544E-02 -.301E-02 0.276E+03 0.173E+02 -.499E+01 -.322E+03 -.185E+02 0.410E+01 0.468E+02 0.125E+01 0.924E+00 -.534E-02 0.544E-02 0.301E-02 0.276E+03 -.173E+02 -.499E+01 -.322E+03 0.185E+02 0.410E+01 0.468E+02 -.125E+01 0.924E+00 -.534E-02 -.544E-02 0.301E-02 -.276E+03 -.173E+02 0.499E+01 0.322E+03 0.185E+02 -.410E+01 -.468E+02 -.125E+01 -.924E+00 0.534E-02 -.544E-02 -.301E-02 -.628E+01 0.671E-05 -.982E+02 -.105E+02 0.221E-11 0.647E+02 0.168E+02 0.000E+00 0.334E+02 -.308E-03 0.724E-07 0.801E-02 0.628E+01 -.671E-05 0.982E+02 0.105E+02 -.177E-11 -.647E+02 -.168E+02 0.000E+00 -.334E+02 0.308E-03 -.724E-07 -.801E-02 0.792E+01 -.706E-05 -.964E+02 -.107E+02 -.130E-11 0.618E+02 0.276E+01 0.000E+00 0.346E+02 0.361E-02 -.153E-07 0.447E-02 -.792E+01 0.706E-05 0.964E+02 0.107E+02 0.597E-12 -.618E+02 -.276E+01 0.000E+00 -.346E+02 -.361E-02 0.153E-07 -.447E-02 0.300E+02 0.520E+02 -.290E+01 -.353E+02 -.173E+02 -.412E+01 0.538E+01 -.347E+02 0.710E+01 -.377E-02 0.202E-02 0.127E-02 -.300E+02 0.520E+02 0.290E+01 0.353E+02 -.173E+02 0.412E+01 -.538E+01 -.347E+02 -.710E+01 0.377E-02 0.202E-02 -.127E-02 -.300E+02 -.520E+02 0.290E+01 0.353E+02 0.173E+02 0.412E+01 -.538E+01 0.347E+02 -.710E+01 0.377E-02 -.202E-02 -.127E-02 0.300E+02 -.520E+02 -.290E+01 -.353E+02 0.173E+02 -.412E+01 0.538E+01 0.347E+02 0.710E+01 -.377E-02 -.202E-02 0.127E-02 -.247E+01 -.844E+02 0.141E+03 -.207E+02 0.662E+02 -.169E+03 0.232E+02 0.183E+02 0.282E+02 -.284E-02 0.791E-02 -.486E-03 0.247E+01 -.844E+02 -.141E+03 0.207E+02 0.662E+02 0.169E+03 -.232E+02 0.183E+02 -.282E+02 0.284E-02 0.791E-02 0.486E-03 0.247E+01 0.844E+02 -.141E+03 0.207E+02 -.662E+02 0.169E+03 -.232E+02 -.183E+02 -.282E+02 0.284E-02 -.791E-02 0.486E-03 -.247E+01 0.844E+02 0.141E+03 -.207E+02 -.662E+02 -.169E+03 0.232E+02 -.183E+02 0.282E+02 -.284E-02 -.791E-02 -.486E-03 -.249E+02 0.609E+02 0.132E+03 0.120E+02 -.314E+02 -.155E+03 0.129E+02 -.296E+02 0.229E+02 -.417E-02 0.718E-02 0.827E-02 0.249E+02 0.609E+02 -.132E+03 -.120E+02 -.314E+02 0.155E+03 -.129E+02 -.296E+02 -.229E+02 0.417E-02 0.718E-02 -.827E-02 0.249E+02 -.609E+02 -.132E+03 -.120E+02 0.314E+02 0.155E+03 -.129E+02 0.296E+02 -.229E+02 0.417E-02 -.718E-02 -.827E-02 -.249E+02 -.609E+02 0.132E+03 0.120E+02 0.314E+02 -.155E+03 0.129E+02 0.296E+02 0.229E+02 -.417E-02 -.718E-02 0.827E-02 -.198E+02 0.331E+02 -.354E+02 0.394E+02 -.988E+01 0.485E+02 -.195E+02 -.233E+02 -.132E+02 0.407E-02 0.350E-02 -.672E-03 0.198E+02 0.331E+02 0.354E+02 -.394E+02 -.988E+01 -.485E+02 0.195E+02 -.233E+02 0.132E+02 -.407E-02 0.350E-02 0.672E-03 0.198E+02 -.331E+02 0.354E+02 -.394E+02 0.988E+01 -.485E+02 0.195E+02 0.233E+02 0.132E+02 -.407E-02 -.350E-02 0.672E-03 -.198E+02 -.331E+02 -.354E+02 0.394E+02 0.988E+01 0.485E+02 -.195E+02 0.233E+02 -.132E+02 0.407E-02 -.350E-02 -.672E-03 0.197E+02 0.281E-05 -.526E+02 -.491E+02 0.423E-11 0.320E+02 0.294E+02 0.000E+00 0.206E+02 -.116E-01 -.301E-06 0.486E-02 -.197E+02 -.281E-05 0.526E+02 0.491E+02 -.389E-11 -.320E+02 -.294E+02 0.000E+00 -.206E+02 0.116E-01 0.301E-06 -.486E-02 -.738E+02 0.608E-05 -.293E+02 0.815E+02 0.167E-12 0.301E+02 -.770E+01 0.169E-20 -.785E+00 0.716E-03 0.393E-07 0.413E-03 0.738E+02 -.608E-05 0.293E+02 -.815E+02 -.788E-13 -.301E+02 0.770E+01 -.169E-20 0.785E+00 -.716E-03 -.393E-07 -.413E-03 0.252E+02 -.645E-06 -.924E+02 -.283E+02 0.136E-12 0.100E+03 0.321E+01 0.000E+00 -.765E+01 -.277E-03 0.241E-08 0.196E-03 -.252E+02 0.645E-06 0.924E+02 0.283E+02 -.118E-12 -.100E+03 -.321E+01 0.000E+00 0.765E+01 0.277E-03 -.241E-08 -.196E-03 -.505E+02 -.319E-05 -.405E+02 0.572E+02 -.393E-13 0.434E+02 -.653E+01 0.000E+00 -.278E+01 -.158E-02 0.436E-07 0.711E-03 0.505E+02 0.319E-05 0.405E+02 -.572E+02 -.599E-13 -.434E+02 0.653E+01 0.000E+00 0.278E+01 0.158E-02 -.436E-07 -.711E-03 0.539E+02 -.232E-05 -.845E+02 -.593E+02 -.220E-12 0.909E+02 0.538E+01 -.424E-21 -.643E+01 -.320E-03 -.694E-08 0.122E-02 -.539E+02 0.232E-05 0.845E+02 0.593E+02 0.980E-13 -.909E+02 -.538E+01 0.424E-21 0.643E+01 0.320E-03 0.694E-08 -.122E-02 -.383E+02 0.305E+02 -.452E+02 0.430E+02 -.327E+02 0.500E+02 -.471E+01 0.227E+01 -.475E+01 0.126E-02 -.698E-03 0.148E-02 0.383E+02 0.305E+02 0.452E+02 -.430E+02 -.327E+02 -.500E+02 0.471E+01 0.227E+01 0.475E+01 -.126E-02 -.698E-03 -.148E-02 0.383E+02 -.305E+02 0.452E+02 -.430E+02 0.327E+02 -.500E+02 0.471E+01 -.227E+01 0.475E+01 -.126E-02 0.698E-03 -.148E-02 -.383E+02 -.305E+02 -.452E+02 0.430E+02 0.327E+02 0.500E+02 -.471E+01 -.227E+01 -.475E+01 0.126E-02 0.698E-03 0.148E-02 0.429E+02 0.679E+02 0.220E+02 -.474E+02 -.743E+02 -.243E+02 0.438E+01 0.629E+01 0.220E+01 0.575E-03 0.537E-03 0.635E-03 -.429E+02 0.679E+02 -.220E+02 0.474E+02 -.743E+02 0.243E+02 -.438E+01 0.629E+01 -.220E+01 -.575E-03 0.537E-03 -.635E-03 -.429E+02 -.679E+02 -.220E+02 0.474E+02 0.743E+02 0.243E+02 -.438E+01 -.629E+01 -.220E+01 -.575E-03 -.537E-03 -.635E-03 0.429E+02 -.679E+02 0.220E+02 -.474E+02 0.743E+02 -.243E+02 0.438E+01 -.629E+01 0.220E+01 0.575E-03 -.537E-03 0.635E-03 -.707E+02 -.246E+02 0.229E+02 0.783E+02 0.254E+02 -.240E+02 -.750E+01 -.779E+00 0.941E+00 -.129E-02 0.166E-02 -.530E-03 0.707E+02 -.246E+02 -.229E+02 -.783E+02 0.254E+02 0.240E+02 0.750E+01 -.779E+00 -.941E+00 0.129E-02 0.166E-02 0.530E-03 0.707E+02 0.246E+02 -.229E+02 -.783E+02 -.254E+02 0.240E+02 0.750E+01 0.779E+00 -.941E+00 0.129E-02 -.166E-02 0.530E-03 -.707E+02 0.246E+02 0.229E+02 0.783E+02 -.254E+02 -.240E+02 -.750E+01 0.779E+00 0.941E+00 -.129E-02 -.166E-02 -.530E-03 0.112E+02 -.496E+02 -.252E+02 -.134E+02 0.543E+02 0.312E+02 0.226E+01 -.482E+01 -.606E+01 0.110E-03 0.570E-03 -.128E-02 -.112E+02 -.496E+02 0.252E+02 0.134E+02 0.543E+02 -.312E+02 -.226E+01 -.482E+01 0.606E+01 -.110E-03 0.570E-03 0.128E-02 -.112E+02 0.496E+02 0.252E+02 0.134E+02 -.543E+02 -.312E+02 -.226E+01 0.482E+01 0.606E+01 -.110E-03 -.570E-03 0.128E-02 0.112E+02 0.496E+02 -.252E+02 -.134E+02 -.543E+02 0.312E+02 0.226E+01 0.482E+01 -.606E+01 0.110E-03 -.570E-03 -.128E-02 -.697E+02 0.439E+02 0.253E+02 0.767E+02 -.476E+02 -.265E+02 -.708E+01 0.372E+01 0.113E+01 0.187E-03 0.130E-02 0.558E-03 0.697E+02 0.439E+02 -.253E+02 -.767E+02 -.476E+02 0.265E+02 0.708E+01 0.372E+01 -.113E+01 -.187E-03 0.130E-02 -.558E-03 0.697E+02 -.439E+02 -.253E+02 -.767E+02 0.476E+02 0.265E+02 0.708E+01 -.372E+01 -.113E+01 -.187E-03 -.130E-02 -.558E-03 -.697E+02 -.439E+02 0.253E+02 0.767E+02 0.476E+02 -.265E+02 -.708E+01 -.372E+01 0.113E+01 0.187E-03 -.130E-02 0.558E-03 0.308E+02 0.463E+02 -.190E+02 -.350E+02 -.508E+02 0.241E+02 0.438E+01 0.441E+01 -.513E+01 0.100E-02 0.228E-02 -.566E-03 -.308E+02 0.463E+02 0.190E+02 0.350E+02 -.508E+02 -.241E+02 -.438E+01 0.441E+01 0.513E+01 -.100E-02 0.228E-02 0.566E-03 -.308E+02 -.463E+02 0.190E+02 0.350E+02 0.508E+02 -.241E+02 -.438E+01 -.441E+01 0.513E+01 -.100E-02 -.228E-02 0.566E-03 0.308E+02 -.463E+02 -.190E+02 -.350E+02 0.508E+02 0.241E+02 0.438E+01 -.441E+01 -.513E+01 0.100E-02 -.228E-02 -.566E-03 -.591E+01 0.816E+02 -.305E+01 0.692E+01 -.894E+02 0.244E+01 -.101E+01 0.775E+01 0.610E+00 0.877E-03 0.108E-02 0.651E-04 0.591E+01 0.816E+02 0.305E+01 -.692E+01 -.894E+02 -.244E+01 0.101E+01 0.775E+01 -.610E+00 -.877E-03 0.108E-02 -.650E-04 0.591E+01 -.816E+02 0.305E+01 -.692E+01 0.894E+02 -.244E+01 0.101E+01 -.775E+01 -.610E+00 -.877E-03 -.108E-02 -.651E-04 -.591E+01 -.816E+02 -.305E+01 0.692E+01 0.894E+02 0.244E+01 -.101E+01 -.775E+01 0.610E+00 0.877E-03 -.108E-02 0.650E-04 0.431E+02 -.928E+01 0.184E+02 -.497E+02 0.108E+02 -.222E+02 0.662E+01 -.155E+01 0.379E+01 0.285E-03 0.144E-02 0.301E-04 -.431E+02 -.928E+01 -.184E+02 0.497E+02 0.108E+02 0.222E+02 -.662E+01 -.155E+01 -.379E+01 -.285E-03 0.144E-02 -.301E-04 -.431E+02 0.928E+01 -.184E+02 0.497E+02 -.108E+02 0.222E+02 -.662E+01 0.155E+01 -.379E+01 -.285E-03 -.144E-02 -.301E-04 0.431E+02 0.928E+01 0.184E+02 -.497E+02 -.108E+02 -.222E+02 0.662E+01 0.155E+01 0.379E+01 0.285E-03 -.144E-02 0.301E-04 -.599E+02 -.907E-06 0.204E+02 0.668E+02 0.112E-11 -.233E+02 -.694E+01 0.000E+00 0.294E+01 -.262E-02 -.248E-07 0.120E-02 0.599E+02 0.907E-06 -.204E+02 -.668E+02 -.109E-11 0.233E+02 0.694E+01 0.000E+00 -.294E+01 0.262E-02 0.248E-07 -.120E-02 0.553E+01 0.150E-06 -.789E+02 -.539E+01 0.127E-11 0.870E+02 -.153E+00 0.000E+00 -.809E+01 -.189E-02 -.230E-07 0.470E-03 -.553E+01 -.150E-06 0.789E+02 0.539E+01 -.455E-12 -.870E+02 0.153E+00 0.000E+00 0.809E+01 0.189E-02 0.230E-07 -.470E-03 ----------------------------------------------------------------------------------------------- -.547E-10 -.193E-09 0.174E-09 -.888E-13 0.248E-13 0.455E-12 0.797E-14 0.311E-14 -.160E-13 -.838E-11 0.208E-10 -.717E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.21506 0.00000 3.96202 0.002394 0.000000 -0.007349 5.43071 0.00000 5.40334 -0.002394 0.000000 0.007349 3.02753 0.00000 8.75130 -0.028843 0.000000 -0.000009 15.61824 0.00000 0.61406 0.028843 0.000000 0.000009 22.53224 5.06987 7.92822 0.020091 0.011385 -0.021766 15.56478 5.06987 1.42241 -0.020091 0.011385 0.021766 5.83915 3.16691 1.42978 -0.020091 -0.011385 0.021766 12.80662 3.16691 7.93558 0.020091 -0.011385 -0.021766 9.32288 0.00000 4.68268 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.46007 4.11839 4.68636 -0.000000 0.000000 0.000000 14.18570 4.11839 4.67900 -0.000000 0.000000 0.000000 19.23050 4.11384 2.31419 0.038535 -0.061466 -0.000365 18.86652 4.11384 7.03644 -0.038535 -0.061466 0.000365 9.14090 4.12294 7.04380 -0.038535 0.061466 0.000365 9.50487 4.12294 2.32156 0.038535 0.061466 -0.000365 20.93939 5.50893 4.82882 0.053806 -0.006820 -0.087912 17.15763 5.50893 4.52180 -0.053806 -0.006820 0.087912 7.43200 2.72784 4.52917 -0.053806 0.006820 0.087912 11.21377 2.72784 4.83619 0.053806 0.006820 -0.087912 16.71211 2.72202 9.21714 0.029948 -0.105749 -0.102207 21.38491 2.72202 0.13348 -0.029948 -0.105749 0.102207 11.65928 5.51476 0.14085 -0.029948 0.105749 0.102207 6.98649 5.51476 9.22451 0.029948 0.105749 -0.102207 3.83396 0.00000 2.59349 0.023136 0.000000 -0.042119 14.81181 0.00000 6.77187 -0.023136 0.000000 0.042119 2.08387 0.00000 5.74360 0.051291 0.000000 -0.007195 16.56190 0.00000 3.62176 -0.051291 0.000000 0.007195 22.79320 6.45032 1.29509 0.009837 -0.014629 0.019626 15.30381 6.45032 8.05554 -0.009837 -0.014629 -0.019626 5.57819 1.78646 8.06290 -0.009837 0.014629 -0.019626 13.06758 1.78646 1.30246 0.009837 0.014629 0.019626 20.11545 3.79477 8.60960 -0.033534 0.103037 -0.057567 17.98156 3.79477 0.74103 0.033534 0.103037 0.057567 8.25594 4.44200 0.74839 0.033534 -0.103037 0.057567 10.38983 4.44200 8.61697 -0.033534 -0.103037 -0.057567 20.52226 4.45749 3.89124 -0.001354 -0.012429 -0.012994 17.57476 4.45749 5.45939 0.001354 -0.012429 0.012994 7.84913 3.77929 5.46676 0.001354 0.012429 0.012994 10.79664 3.77929 3.89861 -0.001354 0.012429 -0.012994 20.37017 5.25847 6.17424 0.043031 -0.067057 0.104714 17.72685 5.25847 3.17638 -0.043031 -0.067057 -0.104714 8.00123 2.97830 3.18375 -0.043031 0.067057 -0.104714 10.64454 2.97830 6.18161 0.043031 0.067057 0.104714 20.51216 6.85671 4.34967 0.016670 -0.045260 -0.008122 17.58486 6.85671 5.00095 -0.016670 -0.045260 0.008122 7.85923 1.38006 5.00832 -0.016670 0.045260 0.008122 10.78653 1.38006 4.35704 0.016670 0.045260 -0.008122 20.06666 1.39743 9.03604 0.016146 0.025997 0.007477 18.03036 1.39743 0.31458 -0.016146 0.025997 -0.007477 8.30473 6.83935 0.32195 -0.016146 -0.025997 -0.007477 10.34104 6.83935 9.04341 0.016146 -0.025997 0.007477 20.85019 2.98140 1.51437 -0.007371 0.109398 -0.077170 17.24683 2.98140 7.83625 0.007371 0.109398 0.077170 7.52121 5.25538 7.84362 0.007371 -0.109398 0.077170 11.12456 5.25538 1.52174 -0.007371 -0.109398 -0.077170 22.43183 5.54469 4.93297 -0.120668 -0.004298 0.042703 15.66518 5.54469 4.41766 0.120668 -0.004298 -0.042703 5.93956 2.69209 4.42502 0.120668 0.004298 -0.042703 12.70621 2.69209 4.94034 -0.120668 0.004298 0.042703 3.40550 2.68332 0.17269 -0.033220 0.024807 -0.023528 15.24027 2.68332 9.19267 0.033220 0.024807 0.023528 24.96590 5.55346 9.18530 0.033220 -0.024807 0.023528 13.13112 5.55346 0.16533 -0.033220 -0.024807 -0.023528 0.65460 0.00000 2.17189 0.029084 0.000000 -0.029936 17.99117 0.00000 7.19347 -0.029084 0.000000 0.029936 9.61995 0.00000 6.76684 -0.047931 0.000000 -0.004703 9.02582 0.00000 2.59852 0.047931 0.000000 0.004703 3.57690 2.86622 6.13010 0.070229 0.001278 0.045518 15.06887 2.86622 3.23526 -0.070229 0.001278 -0.045518 24.79450 5.37055 3.22790 -0.070229 -0.001278 -0.045518 13.30252 5.37055 6.12273 0.070229 -0.001278 0.045518 19.79846 5.89406 1.49449 0.078990 0.105492 0.098268 18.29856 5.89406 7.85614 -0.078990 0.105492 -0.098268 8.57293 2.34272 7.86351 -0.078990 -0.105492 -0.098268 10.07284 2.34272 1.50185 0.078990 -0.105492 0.098268 19.29036 2.28270 6.21683 0.023985 -0.033843 0.027764 18.80666 2.28270 3.13379 -0.023985 -0.033843 -0.027764 9.08103 5.95408 3.14116 -0.023985 0.033843 -0.027764 9.56474 5.95408 6.22420 0.023985 0.033843 0.027764 3.53289 3.07368 3.20214 0.004339 -0.051396 -0.015640 15.11288 3.07368 6.16322 -0.004339 -0.051396 0.015640 24.83850 5.16310 6.15585 -0.004339 0.051396 0.015640 13.25852 5.16310 3.19477 0.004339 0.051396 -0.015640 11.96458 0.00000 7.89476 -0.001243 0.000000 -0.001490 6.68119 0.00000 1.47060 0.001243 0.000000 0.001490 1.64033 0.00000 2.29248 0.016057 0.000000 -0.028862 17.00544 0.00000 7.07288 -0.016057 0.000000 0.028862 0.28616 0.00000 3.07807 0.092474 0.000000 0.023462 18.35961 0.00000 6.28729 -0.092474 0.000000 -0.023462 10.53697 0.00000 7.18243 0.225183 0.000000 -0.008012 8.10880 0.00000 2.18293 -0.225183 0.000000 0.008012 9.00088 0.00000 7.51854 0.008517 0.000000 -0.007688 9.64489 0.00000 1.84682 -0.008517 0.000000 0.007688 4.24253 2.51898 6.80125 -0.020621 0.053543 -0.016860 14.40324 2.51898 2.56411 0.020621 0.053543 0.016860 24.12886 5.71780 2.55675 0.020621 -0.053543 0.016860 13.96815 5.71780 6.79388 -0.020621 -0.053543 -0.016860 3.05017 2.07826 5.86715 -0.092562 -0.033527 -0.048940 15.59560 2.07826 3.49821 0.092562 -0.033527 0.048940 25.32122 6.15852 3.49085 0.092562 0.033527 0.048940 12.77580 6.15852 5.85978 -0.092562 0.033527 -0.048940 20.78046 6.00859 1.39612 0.039939 -0.031419 -0.074544 17.31656 6.00859 7.95450 -0.039939 -0.031419 0.074544 7.59093 2.22819 7.96187 -0.039939 0.031419 0.074544 11.05484 2.22819 1.40349 0.039939 0.031419 -0.074544 19.54830 6.48917 2.23556 0.005190 -0.069829 -0.030482 18.54872 6.48917 7.11507 -0.005190 -0.069829 0.030482 8.82310 1.74761 7.12243 -0.005190 0.069829 0.030482 9.82267 1.74761 2.24293 0.005190 0.069829 -0.030482 20.14895 1.82140 6.09951 -0.046515 -0.004496 -0.030704 17.94806 1.82140 3.25111 0.046515 -0.004496 0.030704 8.22244 6.41538 3.25848 0.046515 0.004496 0.030704 10.42333 6.41538 6.10688 -0.046515 0.004496 -0.030704 18.77760 1.72527 6.84483 0.108001 -0.020954 -0.010383 19.31941 1.72527 2.50579 -0.108001 -0.020954 0.010383 9.59379 6.51151 2.51316 -0.108001 0.020954 0.010383 9.05198 6.51151 6.85220 0.108001 0.020954 -0.010383 3.65125 2.09726 3.11981 0.024756 -0.013007 0.007646 14.99452 2.09726 6.24555 -0.024756 -0.013007 -0.007646 24.72014 6.13952 6.23818 -0.024756 0.013007 -0.007646 13.37688 6.13952 3.11244 0.024756 0.013007 0.007646 22.14025 3.25607 2.69998 0.014496 0.017531 0.006994 15.95677 3.25607 6.65064 -0.014496 0.017531 -0.006994 6.23114 4.98070 6.65801 -0.014496 -0.017531 -0.006994 12.41463 4.98070 2.70735 0.014496 -0.017531 0.006994 12.88960 0.00000 7.53370 -0.007768 0.000000 0.021534 5.75617 0.00000 1.83166 0.007768 0.000000 -0.021534 12.01144 0.00000 8.87628 -0.009826 0.000000 -0.036786 6.63433 0.00000 0.48908 0.009826 0.000000 0.036786 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1179936589 eV energy without entropy= -688.1179936589 energy(sigma->0) = -688.11799366 d Force = 0.1073038E-01[-0.310E-03, 0.218E-01] d Energy = 0.1163088E-01-0.901E-03 d Force =-0.7918557E+01[-0.792E+01,-0.791E+01] d Ewald =-0.1383558E+02 0.592E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8062437E-02 (-0.1768870E+00) number of electron 559.9999998 magnetization augmentation part 35.1527713 magnetization free energy = -0.675839228026E+03 energy without entropy= -0.675839228026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2392750E-02 (-0.3754308E-02) number of electron 559.9999998 magnetization augmentation part 35.1467492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0702 1.0702 free energy = -0.675841620776E+03 energy without entropy= -0.675841620776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.5028901E-03 (-0.1017567E-03) number of electron 559.9999998 magnetization augmentation part 35.1464118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5183 1.0418 1.9947 free energy = -0.675841117886E+03 energy without entropy= -0.675841117886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1210236E-03 (-0.6057516E-04) number of electron 559.9999998 magnetization augmentation part 35.1477993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 2.2826 0.9953 0.9953 free energy = -0.675840996863E+03 energy without entropy= -0.675840996863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1131826E-05 (-0.8106971E-05) number of electron 559.9999998 magnetization augmentation part 35.1477993 magnetization free energy = -0.675840997994E+03 energy without entropy= -0.675840997994E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2405 2 -35.2405 3 -34.9830 4 -34.9830 5 -34.9102 6 -34.9102 7 -34.9102 8 -34.9102 9 -39.1304 10 -39.4201 11 -38.8968 12 -38.8968 13 -38.7674 14 -38.7674 15 -38.7674 16 -38.7674 17 -94.9147 18 -94.9147 19 -94.9147 20 -94.9147 21 -94.7356 22 -94.7356 23 -94.7356 24 -94.7356 25 -93.7704 26 -93.7704 27 -93.4455 28 -93.4455 29 -93.2399 30 -93.2399 31 -93.2399 32 -93.2399 33 -74.3017 34 -74.3017 35 -74.3017 36 -74.3017 37 -74.3789 38 -74.3789 39 -74.3789 40 -74.3789 41 -74.4573 42 -74.4573 43 -74.4573 44 -74.4573 45 -74.5390 46 -74.5390 47 -74.5390 48 -74.5390 49 -74.4143 50 -74.4143 51 -74.4143 52 -74.4143 53 -74.4186 54 -74.4186 55 -74.4186 56 -74.4186 57 -74.5063 58 -74.5063 59 -74.5063 60 -74.5063 61 -74.0739 62 -74.0739 63 -74.0739 64 -74.0739 65 -75.8851 66 -75.8851 67 -75.5315 68 -75.5315 69 -75.1430 70 -75.1430 71 -75.1430 72 -75.1430 73 -74.7117 74 -74.7117 75 -74.7117 76 -74.7117 77 -74.9607 78 -74.9607 79 -74.9607 80 -74.9607 81 -74.9744 82 -74.9744 83 -74.9744 84 -74.9744 85 -75.1630 86 -75.1630 87 -39.0002 88 -39.0002 89 -39.7159 90 -39.7159 91 -38.3108 92 -38.3108 93 -39.6627 94 -39.6627 95 -38.2123 96 -38.2122 97 -38.2123 98 -38.2122 99 -38.7885 100 -38.7885 101 -38.7885 102 -38.7885 103 -38.0106 104 -38.0107 105 -38.0106 106 -38.0107 107 -38.5530 108 -38.5530 109 -38.5530 110 -38.5530 111 -38.6042 112 -38.6043 113 -38.6042 114 -38.6043 115 -38.6610 116 -38.6610 117 -38.6610 118 -38.6610 119 -38.5436 120 -38.5436 121 -38.5436 122 -38.5436 123 -38.1766 124 -38.1767 125 -38.1766 126 -38.1767 127 -38.6168 128 -38.6168 129 -38.7633 130 -38.7633 E-fermi : -0.2596 XC(G=0): -8.6159 alpha+bet : -7.8385 Fermi energy: -0.2596148751 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9673 2.00000 2 -27.9673 2.00000 3 -27.7234 2.00000 4 -27.7233 2.00000 5 -27.6464 2.00000 6 -27.6463 2.00000 7 -27.6392 2.00000 8 -27.6392 2.00000 9 -23.3874 2.00000 10 -23.3765 2.00000 11 -23.3201 2.00000 12 -23.3163 2.00000 13 -23.1606 2.00000 14 -23.1533 2.00000 15 -23.1010 2.00000 16 -23.0949 2.00000 17 -20.5980 2.00000 18 -20.5892 2.00000 19 -20.3996 2.00000 20 -20.3837 2.00000 21 -19.8465 2.00000 22 -19.8432 2.00000 23 -19.7625 2.00000 24 -19.7575 2.00000 25 -19.7268 2.00000 26 -19.7264 2.00000 27 -19.7033 2.00000 28 -19.7006 2.00000 29 -19.6855 2.00000 30 -19.6597 2.00000 31 -19.6506 2.00000 32 -19.6128 2.00000 33 -19.6064 2.00000 34 -19.5962 2.00000 35 -19.5045 2.00000 36 -19.5037 2.00000 37 -19.4007 2.00000 38 -19.3937 2.00000 39 -19.2184 2.00000 40 -19.1726 2.00000 41 -19.1523 2.00000 42 -19.1356 2.00000 43 -19.1029 2.00000 44 -19.1023 2.00000 45 -19.0945 2.00000 46 -19.0942 2.00000 47 -19.0777 2.00000 48 -19.0559 2.00000 49 -19.0417 2.00000 50 -19.0358 2.00000 51 -19.0003 2.00000 52 -18.9827 2.00000 53 -18.9690 2.00000 54 -18.9461 2.00000 55 -18.8966 2.00000 56 -18.8764 2.00000 57 -18.8725 2.00000 58 -18.8719 2.00000 59 -18.8550 2.00000 60 -18.8384 2.00000 61 -18.8025 2.00000 62 -18.7857 2.00000 63 -13.4013 2.00000 64 -13.4004 2.00000 65 -12.9981 2.00000 66 -12.9940 2.00000 67 -12.9787 2.00000 68 -12.9762 2.00000 69 -12.8558 2.00000 70 -12.8556 2.00000 71 -11.4972 2.00000 72 -11.4971 2.00000 73 -11.4750 2.00000 74 -11.4721 2.00000 75 -11.4382 2.00000 76 -11.4379 2.00000 77 -11.2598 2.00000 78 -11.2555 2.00000 79 -11.2464 2.00000 80 -11.2462 2.00000 81 -11.2332 2.00000 82 -11.2294 2.00000 83 -11.2256 2.00000 84 -11.2172 2.00000 85 -11.1881 2.00000 86 -11.1880 2.00000 87 -11.1581 2.00000 88 -11.1557 2.00000 89 -11.1447 2.00000 90 -11.1447 2.00000 91 -11.1423 2.00000 92 -11.1357 2.00000 93 -11.1274 2.00000 94 -11.1258 2.00000 95 -9.4745 2.00000 96 -9.2803 2.00000 97 -9.2460 2.00000 98 -9.1376 2.00000 99 -9.0490 2.00000 100 -8.8580 2.00000 101 -8.8261 2.00000 102 -8.7106 2.00000 103 -8.4110 2.00000 104 -8.3912 2.00000 105 -8.3086 2.00000 106 -8.2778 2.00000 107 -7.7952 2.00000 108 -7.7652 2.00000 109 -7.7549 2.00000 110 -7.7086 2.00000 111 -7.6222 2.00000 112 -7.6184 2.00000 113 -7.5674 2.00000 114 -7.5375 2.00000 115 -7.5051 2.00000 116 -7.5011 2.00000 117 -7.4843 2.00000 118 -7.4831 2.00000 119 -7.4624 2.00000 120 -7.3877 2.00000 121 -7.3505 2.00000 122 -7.3088 2.00000 123 -7.2850 2.00000 124 -7.2047 2.00000 125 -7.0046 2.00000 126 -6.9688 2.00000 127 -6.9129 2.00000 128 -6.9103 2.00000 129 -6.7641 2.00000 130 -6.7159 2.00000 131 -6.6012 2.00000 132 -6.5880 2.00000 133 -6.5849 2.00000 134 -6.5524 2.00000 135 -6.5341 2.00000 136 -6.4299 2.00000 137 -6.4037 2.00000 138 -6.3541 2.00000 139 -6.2726 2.00000 140 -6.2429 2.00000 141 -6.2222 2.00000 142 -6.1810 2.00000 143 -6.1441 2.00000 144 -6.1363 2.00000 145 -6.0056 2.00000 146 -5.9816 2.00000 147 -5.8203 2.00000 148 -5.7629 2.00000 149 -5.6037 2.00000 150 -5.6024 2.00000 151 -5.3690 2.00000 152 -5.3410 2.00000 153 -5.3252 2.00000 154 -5.2859 2.00000 155 -4.9846 2.00000 156 -4.9123 2.00000 157 -4.9010 2.00000 158 -4.7227 2.00000 159 -4.6725 2.00000 160 -4.6043 2.00000 161 -4.5609 2.00000 162 -4.4790 2.00000 163 -4.4727 2.00000 164 -4.3817 2.00000 165 -4.2762 2.00000 166 -4.2521 2.00000 167 -4.1880 2.00000 168 -4.1036 2.00000 169 -3.9614 2.00000 170 -3.8328 2.00000 171 -3.6644 2.00000 172 -3.6364 2.00000 173 -3.5497 2.00000 174 -3.5373 2.00000 175 -3.5233 2.00000 176 -3.4878 2.00000 177 -3.4832 2.00000 178 -3.4075 2.00000 179 -3.3953 2.00000 180 -3.3618 2.00000 181 -3.3373 2.00000 182 -3.2857 2.00000 183 -3.2680 2.00000 184 -3.2568 2.00000 185 -3.2422 2.00000 186 -3.2090 2.00000 187 -3.1687 2.00000 188 -3.1340 2.00000 189 -3.1316 2.00000 190 -3.0611 2.00000 191 -3.0281 2.00000 192 -3.0119 2.00000 193 -3.0055 2.00000 194 -2.9953 2.00000 195 -2.9444 2.00000 196 -2.8905 2.00000 197 -2.8789 2.00000 198 -2.8607 2.00000 199 -2.8310 2.00000 200 -2.8050 2.00000 201 -2.7896 2.00000 202 -2.6854 2.00000 203 -2.6399 2.00000 204 -2.6307 2.00000 205 -2.5991 2.00000 206 -2.5671 2.00000 207 -2.5582 2.00000 208 -2.5134 2.00000 209 -2.4547 2.00000 210 -2.4467 2.00000 211 -2.4247 2.00000 212 -2.3405 2.00000 213 -2.3303 2.00000 214 -2.3143 2.00000 215 -2.3131 2.00000 216 -2.3021 2.00000 217 -2.2735 2.00000 218 -2.2059 2.00000 219 -2.1019 2.00000 220 -2.0891 2.00000 221 -2.0793 2.00000 222 -2.0409 2.00000 223 -1.9985 2.00000 224 -1.8192 2.00000 225 -1.8111 2.00000 226 -1.8024 2.00000 227 -1.7928 2.00000 228 -1.7316 2.00000 229 -1.6728 2.00000 230 -1.6561 2.00000 231 -1.6247 2.00000 232 -1.5896 2.00000 233 -1.5866 2.00000 234 -1.5779 2.00000 235 -1.5320 2.00000 236 -1.4829 2.00000 237 -1.4790 2.00000 238 -1.4637 2.00000 239 -1.3692 2.00000 240 -1.3523 2.00000 241 -1.3520 2.00000 242 -1.3286 2.00000 243 -1.2677 2.00000 244 -1.2331 2.00000 245 -1.2325 2.00000 246 -1.1630 2.00000 247 -1.1387 2.00000 248 -1.1346 2.00000 249 -1.0937 2.00000 250 -1.0778 2.00000 251 -1.0548 2.00000 252 -1.0356 2.00000 253 -1.0273 2.00000 254 -1.0146 2.00000 255 -0.9835 2.00000 256 -0.9676 2.00000 257 -0.9326 2.00000 258 -0.9264 2.00000 259 -0.9140 2.00000 260 -0.9117 2.00000 261 -0.9020 2.00000 262 -0.8957 2.00000 263 -0.8612 2.00000 264 -0.8380 2.00000 265 -0.7986 2.00000 266 -0.7935 2.00000 267 -0.7902 2.00000 268 -0.7651 2.00000 269 -0.7483 2.00000 270 -0.7392 2.00000 271 -0.7295 2.00000 272 -0.7269 2.00000 273 -0.7003 2.00000 274 -0.6845 2.00000 275 -0.6043 2.00000 276 -0.5905 2.00000 277 -0.5893 2.00000 278 -0.5743 2.00000 279 -0.5164 2.00000 280 -0.4917 2.00000 281 4.5085 0.00000 282 5.4336 0.00000 283 5.7758 0.00000 284 6.1701 0.00000 285 6.2443 0.00000 286 6.4300 0.00000 287 6.5390 0.00000 288 6.6039 0.00000 289 6.6085 0.00000 290 6.6750 0.00000 291 6.9787 0.00000 292 7.0309 0.00000 293 7.0463 0.00000 294 7.1557 0.00000 295 7.2320 0.00000 296 7.2876 0.00000 297 7.3782 0.00000 298 7.4120 0.00000 299 7.5172 0.00000 300 7.5668 0.00000 301 7.6187 0.00000 302 7.6543 0.00000 303 7.6784 0.00000 304 7.7545 0.00000 305 7.7607 0.00000 306 7.8031 0.00000 307 7.9085 0.00000 308 7.9140 0.00000 309 7.9142 0.00000 310 7.9162 0.00000 311 7.9878 0.00000 312 8.0655 0.00000 313 8.0662 0.00000 314 8.0817 0.00000 315 8.1247 0.00000 316 8.1938 0.00000 317 8.1964 0.00000 318 8.2212 0.00000 319 8.2283 0.00000 320 8.2394 0.00000 321 8.2417 0.00000 322 8.2703 0.00000 323 8.3614 0.00000 324 8.4082 0.00000 325 8.4211 0.00000 326 8.4314 0.00000 327 8.4660 0.00000 328 8.4767 0.00000 329 8.4839 0.00000 330 8.6141 0.00000 331 8.6731 0.00000 332 8.6770 0.00000 333 8.6948 0.00000 334 8.7106 0.00000 335 8.7763 0.00000 336 8.7819 0.00000 337 8.8346 0.00000 338 8.8566 0.00000 339 8.8916 0.00000 340 8.9098 0.00000 341 8.9198 0.00000 342 8.9247 0.00000 343 8.9708 0.00000 344 8.9832 0.00000 345 9.0489 0.00000 346 9.0516 0.00000 347 9.0636 0.00000 348 9.1314 0.00000 349 9.1709 0.00000 350 9.1937 0.00000 351 9.2043 0.00000 352 9.2222 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9673 2.00000 2 -27.9673 2.00000 3 -27.7233 2.00000 4 -27.7233 2.00000 5 -27.6463 2.00000 6 -27.6463 2.00000 7 -27.6392 2.00000 8 -27.6392 2.00000 9 -23.3865 2.00000 10 -23.3774 2.00000 11 -23.3210 2.00000 12 -23.3153 2.00000 13 -23.1612 2.00000 14 -23.1527 2.00000 15 -23.1003 2.00000 16 -23.0955 2.00000 17 -20.5981 2.00000 18 -20.5892 2.00000 19 -20.3997 2.00000 20 -20.3839 2.00000 21 -19.8450 2.00000 22 -19.8448 2.00000 23 -19.7600 2.00000 24 -19.7581 2.00000 25 -19.7303 2.00000 26 -19.7298 2.00000 27 -19.7003 2.00000 28 -19.6981 2.00000 29 -19.6817 2.00000 30 -19.6597 2.00000 31 -19.6447 2.00000 32 -19.6355 2.00000 33 -19.6025 2.00000 34 -19.5890 2.00000 35 -19.5040 2.00000 36 -19.5016 2.00000 37 -19.4002 2.00000 38 -19.3951 2.00000 39 -19.2177 2.00000 40 -19.1775 2.00000 41 -19.1544 2.00000 42 -19.1319 2.00000 43 -19.1017 2.00000 44 -19.0988 2.00000 45 -19.0942 2.00000 46 -19.0940 2.00000 47 -19.0806 2.00000 48 -19.0556 2.00000 49 -19.0436 2.00000 50 -19.0319 2.00000 51 -19.0023 2.00000 52 -18.9832 2.00000 53 -18.9693 2.00000 54 -18.9464 2.00000 55 -18.8956 2.00000 56 -18.8776 2.00000 57 -18.8730 2.00000 58 -18.8698 2.00000 59 -18.8548 2.00000 60 -18.8389 2.00000 61 -18.8031 2.00000 62 -18.7853 2.00000 63 -13.4010 2.00000 64 -13.4007 2.00000 65 -12.9968 2.00000 66 -12.9954 2.00000 67 -12.9777 2.00000 68 -12.9769 2.00000 69 -12.8562 2.00000 70 -12.8551 2.00000 71 -11.4976 2.00000 72 -11.4970 2.00000 73 -11.4741 2.00000 74 -11.4730 2.00000 75 -11.4382 2.00000 76 -11.4379 2.00000 77 -11.2577 2.00000 78 -11.2575 2.00000 79 -11.2476 2.00000 80 -11.2475 2.00000 81 -11.2298 2.00000 82 -11.2287 2.00000 83 -11.2234 2.00000 84 -11.2222 2.00000 85 -11.1877 2.00000 86 -11.1876 2.00000 87 -11.1572 2.00000 88 -11.1571 2.00000 89 -11.1453 2.00000 90 -11.1446 2.00000 91 -11.1393 2.00000 92 -11.1389 2.00000 93 -11.1263 2.00000 94 -11.1262 2.00000 95 -9.4476 2.00000 96 -9.3524 2.00000 97 -9.2136 2.00000 98 -9.1200 2.00000 99 -9.0104 2.00000 100 -8.9226 2.00000 101 -8.7890 2.00000 102 -8.7315 2.00000 103 -8.4111 2.00000 104 -8.3923 2.00000 105 -8.3062 2.00000 106 -8.2754 2.00000 107 -7.7914 2.00000 108 -7.7641 2.00000 109 -7.7574 2.00000 110 -7.7146 2.00000 111 -7.6180 2.00000 112 -7.6014 2.00000 113 -7.5706 2.00000 114 -7.5424 2.00000 115 -7.5106 2.00000 116 -7.4958 2.00000 117 -7.4897 2.00000 118 -7.4588 2.00000 119 -7.4363 2.00000 120 -7.4108 2.00000 121 -7.3647 2.00000 122 -7.3109 2.00000 123 -7.2901 2.00000 124 -7.2088 2.00000 125 -7.0134 2.00000 126 -6.9778 2.00000 127 -6.9383 2.00000 128 -6.9333 2.00000 129 -6.6867 2.00000 130 -6.6737 2.00000 131 -6.6494 2.00000 132 -6.6401 2.00000 133 -6.5432 2.00000 134 -6.5417 2.00000 135 -6.4956 2.00000 136 -6.4325 2.00000 137 -6.4210 2.00000 138 -6.3962 2.00000 139 -6.2583 2.00000 140 -6.2525 2.00000 141 -6.2188 2.00000 142 -6.1829 2.00000 143 -6.1382 2.00000 144 -6.1381 2.00000 145 -6.0147 2.00000 146 -5.9711 2.00000 147 -5.8095 2.00000 148 -5.7742 2.00000 149 -5.6022 2.00000 150 -5.5939 2.00000 151 -5.3695 2.00000 152 -5.3414 2.00000 153 -5.3334 2.00000 154 -5.2884 2.00000 155 -4.9506 2.00000 156 -4.9458 2.00000 157 -4.8407 2.00000 158 -4.7815 2.00000 159 -4.6862 2.00000 160 -4.5774 2.00000 161 -4.5438 2.00000 162 -4.5083 2.00000 163 -4.4778 2.00000 164 -4.3557 2.00000 165 -4.2948 2.00000 166 -4.2652 2.00000 167 -4.1708 2.00000 168 -4.1130 2.00000 169 -3.9699 2.00000 170 -3.8365 2.00000 171 -3.6477 2.00000 172 -3.6127 2.00000 173 -3.5621 2.00000 174 -3.5604 2.00000 175 -3.5262 2.00000 176 -3.4971 2.00000 177 -3.4548 2.00000 178 -3.4338 2.00000 179 -3.4020 2.00000 180 -3.3946 2.00000 181 -3.3130 2.00000 182 -3.2910 2.00000 183 -3.2435 2.00000 184 -3.2375 2.00000 185 -3.2055 2.00000 186 -3.1900 2.00000 187 -3.1812 2.00000 188 -3.1582 2.00000 189 -3.1176 2.00000 190 -3.1156 2.00000 191 -3.0306 2.00000 192 -3.0219 2.00000 193 -2.9823 2.00000 194 -2.9777 2.00000 195 -2.9406 2.00000 196 -2.9179 2.00000 197 -2.9054 2.00000 198 -2.8820 2.00000 199 -2.8356 2.00000 200 -2.7932 2.00000 201 -2.7292 2.00000 202 -2.7262 2.00000 203 -2.6259 2.00000 204 -2.6223 2.00000 205 -2.5875 2.00000 206 -2.5768 2.00000 207 -2.5331 2.00000 208 -2.5145 2.00000 209 -2.4600 2.00000 210 -2.4267 2.00000 211 -2.3760 2.00000 212 -2.3536 2.00000 213 -2.3363 2.00000 214 -2.3354 2.00000 215 -2.3207 2.00000 216 -2.2910 2.00000 217 -2.2562 2.00000 218 -2.2476 2.00000 219 -2.0896 2.00000 220 -2.0893 2.00000 221 -2.0804 2.00000 222 -2.0670 2.00000 223 -1.9652 2.00000 224 -1.8452 2.00000 225 -1.8243 2.00000 226 -1.7937 2.00000 227 -1.7672 2.00000 228 -1.7629 2.00000 229 -1.6518 2.00000 230 -1.6401 2.00000 231 -1.6318 2.00000 232 -1.6123 2.00000 233 -1.5955 2.00000 234 -1.5494 2.00000 235 -1.5139 2.00000 236 -1.5086 2.00000 237 -1.4794 2.00000 238 -1.4787 2.00000 239 -1.3635 2.00000 240 -1.3587 2.00000 241 -1.3468 2.00000 242 -1.3301 2.00000 243 -1.2779 2.00000 244 -1.2619 2.00000 245 -1.2133 2.00000 246 -1.1565 2.00000 247 -1.1333 2.00000 248 -1.1293 2.00000 249 -1.0753 2.00000 250 -1.0617 2.00000 251 -1.0617 2.00000 252 -1.0448 2.00000 253 -1.0323 2.00000 254 -1.0245 2.00000 255 -0.9866 2.00000 256 -0.9763 2.00000 257 -0.9421 2.00000 258 -0.9261 2.00000 259 -0.9154 2.00000 260 -0.9047 2.00000 261 -0.9015 2.00000 262 -0.8815 2.00000 263 -0.8368 2.00000 264 -0.8185 2.00000 265 -0.8130 2.00000 266 -0.7993 2.00000 267 -0.7787 2.00000 268 -0.7746 2.00000 269 -0.7573 2.00000 270 -0.7572 2.00000 271 -0.7238 2.00000 272 -0.7188 2.00000 273 -0.7031 2.00000 274 -0.6991 2.00000 275 -0.6300 2.00000 276 -0.5942 2.00000 277 -0.5856 2.00000 278 -0.5360 2.00000 279 -0.5231 2.00000 280 -0.5044 2.00000 281 4.8558 0.00000 282 4.9498 0.00000 283 5.8604 0.00000 284 6.0293 0.00000 285 6.2948 0.00000 286 6.3520 0.00000 287 6.4814 0.00000 288 6.6156 0.00000 289 6.6833 0.00000 290 6.9020 0.00000 291 6.9437 0.00000 292 7.0062 0.00000 293 7.1726 0.00000 294 7.1973 0.00000 295 7.2888 0.00000 296 7.2990 0.00000 297 7.3409 0.00000 298 7.4800 0.00000 299 7.5211 0.00000 300 7.5541 0.00000 301 7.5721 0.00000 302 7.6309 0.00000 303 7.6862 0.00000 304 7.7502 0.00000 305 7.7642 0.00000 306 7.7729 0.00000 307 7.8231 0.00000 308 7.8834 0.00000 309 7.9388 0.00000 310 7.9539 0.00000 311 7.9748 0.00000 312 8.0191 0.00000 313 8.0335 0.00000 314 8.1051 0.00000 315 8.1167 0.00000 316 8.1437 0.00000 317 8.1571 0.00000 318 8.1888 0.00000 319 8.2096 0.00000 320 8.2129 0.00000 321 8.2854 0.00000 322 8.2945 0.00000 323 8.3790 0.00000 324 8.4193 0.00000 325 8.4349 0.00000 326 8.4752 0.00000 327 8.4980 0.00000 328 8.5461 0.00000 329 8.5746 0.00000 330 8.5802 0.00000 331 8.6127 0.00000 332 8.6696 0.00000 333 8.6808 0.00000 334 8.7266 0.00000 335 8.7382 0.00000 336 8.7770 0.00000 337 8.8088 0.00000 338 8.8212 0.00000 339 8.8479 0.00000 340 8.8684 0.00000 341 8.8957 0.00000 342 8.9341 0.00000 343 8.9371 0.00000 344 9.0115 0.00000 345 9.0612 0.00000 346 9.0861 0.00000 347 9.0951 0.00000 348 9.1288 0.00000 349 9.1769 0.00000 350 9.2048 0.00000 351 9.2413 0.00000 352 9.2614 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9673 2.00000 2 -27.9673 2.00000 3 -27.7234 2.00000 4 -27.7233 2.00000 5 -27.6464 2.00000 6 -27.6463 2.00000 7 -27.6392 2.00000 8 -27.6392 2.00000 9 -23.3857 2.00000 10 -23.3783 2.00000 11 -23.3221 2.00000 12 -23.3144 2.00000 13 -23.1618 2.00000 14 -23.1521 2.00000 15 -23.0998 2.00000 16 -23.0962 2.00000 17 -20.5982 2.00000 18 -20.5892 2.00000 19 -20.3996 2.00000 20 -20.3839 2.00000 21 -19.8451 2.00000 22 -19.8450 2.00000 23 -19.7584 2.00000 24 -19.7582 2.00000 25 -19.7315 2.00000 26 -19.7315 2.00000 27 -19.7035 2.00000 28 -19.7015 2.00000 29 -19.6701 2.00000 30 -19.6584 2.00000 31 -19.6432 2.00000 32 -19.6404 2.00000 33 -19.6101 2.00000 34 -19.5821 2.00000 35 -19.5048 2.00000 36 -19.5030 2.00000 37 -19.3992 2.00000 38 -19.3952 2.00000 39 -19.2165 2.00000 40 -19.1817 2.00000 41 -19.1580 2.00000 42 -19.1272 2.00000 43 -19.1007 2.00000 44 -19.0969 2.00000 45 -19.0960 2.00000 46 -19.0902 2.00000 47 -19.0852 2.00000 48 -19.0512 2.00000 49 -19.0435 2.00000 50 -19.0328 2.00000 51 -19.0056 2.00000 52 -18.9835 2.00000 53 -18.9698 2.00000 54 -18.9461 2.00000 55 -18.8932 2.00000 56 -18.8783 2.00000 57 -18.8748 2.00000 58 -18.8685 2.00000 59 -18.8544 2.00000 60 -18.8396 2.00000 61 -18.8038 2.00000 62 -18.7849 2.00000 63 -13.4015 2.00000 64 -13.4002 2.00000 65 -12.9983 2.00000 66 -12.9941 2.00000 67 -12.9783 2.00000 68 -12.9760 2.00000 69 -12.8568 2.00000 70 -12.8544 2.00000 71 -11.4980 2.00000 72 -11.4968 2.00000 73 -11.4738 2.00000 74 -11.4732 2.00000 75 -11.4380 2.00000 76 -11.4380 2.00000 77 -11.2593 2.00000 78 -11.2555 2.00000 79 -11.2467 2.00000 80 -11.2457 2.00000 81 -11.2348 2.00000 82 -11.2291 2.00000 83 -11.2251 2.00000 84 -11.2181 2.00000 85 -11.1893 2.00000 86 -11.1875 2.00000 87 -11.1583 2.00000 88 -11.1553 2.00000 89 -11.1462 2.00000 90 -11.1436 2.00000 91 -11.1430 2.00000 92 -11.1349 2.00000 93 -11.1274 2.00000 94 -11.1259 2.00000 95 -9.4788 2.00000 96 -9.2655 2.00000 97 -9.2233 2.00000 98 -9.0973 2.00000 99 -9.0816 2.00000 100 -8.9123 2.00000 101 -8.8821 2.00000 102 -8.6348 2.00000 103 -8.4113 2.00000 104 -8.3975 2.00000 105 -8.3076 2.00000 106 -8.2752 2.00000 107 -7.7902 2.00000 108 -7.7679 2.00000 109 -7.7530 2.00000 110 -7.7209 2.00000 111 -7.6232 2.00000 112 -7.5609 2.00000 113 -7.5589 2.00000 114 -7.5555 2.00000 115 -7.5373 2.00000 116 -7.4950 2.00000 117 -7.4780 2.00000 118 -7.4739 2.00000 119 -7.4188 2.00000 120 -7.4130 2.00000 121 -7.3735 2.00000 122 -7.3336 2.00000 123 -7.3082 2.00000 124 -7.2063 2.00000 125 -7.0067 2.00000 126 -6.9432 2.00000 127 -6.9425 2.00000 128 -6.9020 2.00000 129 -6.7694 2.00000 130 -6.7288 2.00000 131 -6.6060 2.00000 132 -6.5821 2.00000 133 -6.5658 2.00000 134 -6.4980 2.00000 135 -6.4934 2.00000 136 -6.4342 2.00000 137 -6.4299 2.00000 138 -6.4123 2.00000 139 -6.2870 2.00000 140 -6.2292 2.00000 141 -6.2199 2.00000 142 -6.1732 2.00000 143 -6.1504 2.00000 144 -6.1306 2.00000 145 -6.0273 2.00000 146 -5.9561 2.00000 147 -5.8002 2.00000 148 -5.7859 2.00000 149 -5.6011 2.00000 150 -5.5862 2.00000 151 -5.3914 2.00000 152 -5.3695 2.00000 153 -5.2884 2.00000 154 -5.2876 2.00000 155 -4.9706 2.00000 156 -4.9265 2.00000 157 -4.8106 2.00000 158 -4.7646 2.00000 159 -4.7449 2.00000 160 -4.5775 2.00000 161 -4.5412 2.00000 162 -4.5227 2.00000 163 -4.4561 2.00000 164 -4.3459 2.00000 165 -4.3074 2.00000 166 -4.2718 2.00000 167 -4.1866 2.00000 168 -4.0951 2.00000 169 -3.9758 2.00000 170 -3.8240 2.00000 171 -3.6591 2.00000 172 -3.6395 2.00000 173 -3.5879 2.00000 174 -3.5308 2.00000 175 -3.5296 2.00000 176 -3.4836 2.00000 177 -3.4506 2.00000 178 -3.4463 2.00000 179 -3.4254 2.00000 180 -3.3717 2.00000 181 -3.3098 2.00000 182 -3.2969 2.00000 183 -3.2564 2.00000 184 -3.2346 2.00000 185 -3.2335 2.00000 186 -3.1636 2.00000 187 -3.1561 2.00000 188 -3.1309 2.00000 189 -3.1284 2.00000 190 -3.1170 2.00000 191 -3.0322 2.00000 192 -3.0058 2.00000 193 -2.9886 2.00000 194 -2.9470 2.00000 195 -2.9447 2.00000 196 -2.9158 2.00000 197 -2.9130 2.00000 198 -2.9000 2.00000 199 -2.8071 2.00000 200 -2.7952 2.00000 201 -2.7365 2.00000 202 -2.6597 2.00000 203 -2.6344 2.00000 204 -2.6294 2.00000 205 -2.6019 2.00000 206 -2.5942 2.00000 207 -2.5830 2.00000 208 -2.4871 2.00000 209 -2.4580 2.00000 210 -2.4245 2.00000 211 -2.3942 2.00000 212 -2.3850 2.00000 213 -2.3410 2.00000 214 -2.3131 2.00000 215 -2.2992 2.00000 216 -2.2845 2.00000 217 -2.2712 2.00000 218 -2.2354 2.00000 219 -2.1130 2.00000 220 -2.0870 2.00000 221 -2.0832 2.00000 222 -2.0308 2.00000 223 -2.0021 2.00000 224 -1.8418 2.00000 225 -1.8239 2.00000 226 -1.8142 2.00000 227 -1.7554 2.00000 228 -1.7480 2.00000 229 -1.6693 2.00000 230 -1.6478 2.00000 231 -1.6181 2.00000 232 -1.5958 2.00000 233 -1.5760 2.00000 234 -1.5453 2.00000 235 -1.5303 2.00000 236 -1.5267 2.00000 237 -1.4786 2.00000 238 -1.4660 2.00000 239 -1.3706 2.00000 240 -1.3601 2.00000 241 -1.3497 2.00000 242 -1.3337 2.00000 243 -1.3246 2.00000 244 -1.2506 2.00000 245 -1.2189 2.00000 246 -1.1505 2.00000 247 -1.1148 2.00000 248 -1.1145 2.00000 249 -1.0669 2.00000 250 -1.0647 2.00000 251 -1.0571 2.00000 252 -1.0533 2.00000 253 -1.0349 2.00000 254 -1.0293 2.00000 255 -0.9915 2.00000 256 -0.9393 2.00000 257 -0.9316 2.00000 258 -0.9296 2.00000 259 -0.9195 2.00000 260 -0.9192 2.00000 261 -0.8691 2.00000 262 -0.8579 2.00000 263 -0.8520 2.00000 264 -0.8480 2.00000 265 -0.8240 2.00000 266 -0.7984 2.00000 267 -0.7971 2.00000 268 -0.7951 2.00000 269 -0.7532 2.00000 270 -0.7504 2.00000 271 -0.7223 2.00000 272 -0.7179 2.00000 273 -0.6997 2.00000 274 -0.6964 2.00000 275 -0.6253 2.00000 276 -0.6159 2.00000 277 -0.5814 2.00000 278 -0.5475 2.00000 279 -0.5075 2.00000 280 -0.4956 2.00000 281 5.0075 0.00000 282 5.1632 0.00000 283 5.2570 0.00000 284 6.0304 0.00000 285 6.2510 0.00000 286 6.4363 0.00000 287 6.5674 0.00000 288 6.6150 0.00000 289 6.7593 0.00000 290 6.7809 0.00000 291 7.0249 0.00000 292 7.0704 0.00000 293 7.1681 0.00000 294 7.2177 0.00000 295 7.3017 0.00000 296 7.3981 0.00000 297 7.4859 0.00000 298 7.4904 0.00000 299 7.4954 0.00000 300 7.5336 0.00000 301 7.5500 0.00000 302 7.6628 0.00000 303 7.6892 0.00000 304 7.7575 0.00000 305 7.7695 0.00000 306 7.7916 0.00000 307 7.8095 0.00000 308 7.8674 0.00000 309 7.8675 0.00000 310 7.9131 0.00000 311 7.9422 0.00000 312 7.9851 0.00000 313 8.0353 0.00000 314 8.0583 0.00000 315 8.0780 0.00000 316 8.1662 0.00000 317 8.2212 0.00000 318 8.2312 0.00000 319 8.2315 0.00000 320 8.2544 0.00000 321 8.2884 0.00000 322 8.3494 0.00000 323 8.3495 0.00000 324 8.4009 0.00000 325 8.4132 0.00000 326 8.4479 0.00000 327 8.4745 0.00000 328 8.5154 0.00000 329 8.5508 0.00000 330 8.5771 0.00000 331 8.5904 0.00000 332 8.6551 0.00000 333 8.7150 0.00000 334 8.7248 0.00000 335 8.7259 0.00000 336 8.7685 0.00000 337 8.7690 0.00000 338 8.7819 0.00000 339 8.7923 0.00000 340 8.9144 0.00000 341 8.9157 0.00000 342 8.9337 0.00000 343 8.9768 0.00000 344 8.9854 0.00000 345 9.0321 0.00000 346 9.0329 0.00000 347 9.0638 0.00000 348 9.1748 0.00000 349 9.2042 0.00000 350 9.2092 0.00000 351 9.2440 0.00000 352 9.2880 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9673 2.00000 2 -27.9673 2.00000 3 -27.7234 2.00000 4 -27.7233 2.00000 5 -27.6464 2.00000 6 -27.6463 2.00000 7 -27.6392 2.00000 8 -27.6392 2.00000 9 -23.3871 2.00000 10 -23.3761 2.00000 11 -23.3199 2.00000 12 -23.3161 2.00000 13 -23.1608 2.00000 14 -23.1536 2.00000 15 -23.1011 2.00000 16 -23.0949 2.00000 17 -20.5942 2.00000 18 -20.5930 2.00000 19 -20.3951 2.00000 20 -20.3885 2.00000 21 -19.8490 2.00000 22 -19.8432 2.00000 23 -19.7789 2.00000 24 -19.7574 2.00000 25 -19.7408 2.00000 26 -19.7022 2.00000 27 -19.7006 2.00000 28 -19.6950 2.00000 29 -19.6707 2.00000 30 -19.6685 2.00000 31 -19.6491 2.00000 32 -19.6082 2.00000 33 -19.6038 2.00000 34 -19.6036 2.00000 35 -19.5409 2.00000 36 -19.4634 2.00000 37 -19.4248 2.00000 38 -19.3660 2.00000 39 -19.2161 2.00000 40 -19.1720 2.00000 41 -19.1523 2.00000 42 -19.1373 2.00000 43 -19.1076 2.00000 44 -19.0986 2.00000 45 -19.0979 2.00000 46 -19.0936 2.00000 47 -19.0780 2.00000 48 -19.0552 2.00000 49 -19.0511 2.00000 50 -19.0313 2.00000 51 -19.0021 2.00000 52 -18.9839 2.00000 53 -18.9679 2.00000 54 -18.9467 2.00000 55 -18.8965 2.00000 56 -18.8803 2.00000 57 -18.8754 2.00000 58 -18.8694 2.00000 59 -18.8542 2.00000 60 -18.8374 2.00000 61 -18.8021 2.00000 62 -18.7853 2.00000 63 -13.4047 2.00000 64 -13.4046 2.00000 65 -12.9990 2.00000 66 -12.9953 2.00000 67 -12.9696 2.00000 68 -12.9695 2.00000 69 -12.8565 2.00000 70 -12.8545 2.00000 71 -11.4991 2.00000 72 -11.4980 2.00000 73 -11.4747 2.00000 74 -11.4730 2.00000 75 -11.4428 2.00000 76 -11.4424 2.00000 77 -11.2580 2.00000 78 -11.2524 2.00000 79 -11.2469 2.00000 80 -11.2447 2.00000 81 -11.2331 2.00000 82 -11.2293 2.00000 83 -11.2267 2.00000 84 -11.2180 2.00000 85 -11.1880 2.00000 86 -11.1878 2.00000 87 -11.1580 2.00000 88 -11.1555 2.00000 89 -11.1465 2.00000 90 -11.1444 2.00000 91 -11.1414 2.00000 92 -11.1363 2.00000 93 -11.1274 2.00000 94 -11.1254 2.00000 95 -9.3928 2.00000 96 -9.2377 2.00000 97 -9.1757 2.00000 98 -9.1573 2.00000 99 -8.9905 2.00000 100 -8.9609 2.00000 101 -8.9445 2.00000 102 -8.8091 2.00000 103 -8.4034 2.00000 104 -8.4002 2.00000 105 -8.3014 2.00000 106 -8.2922 2.00000 107 -7.7616 2.00000 108 -7.7603 2.00000 109 -7.7577 2.00000 110 -7.7567 2.00000 111 -7.6250 2.00000 112 -7.5928 2.00000 113 -7.5539 2.00000 114 -7.5337 2.00000 115 -7.5167 2.00000 116 -7.4895 2.00000 117 -7.4886 2.00000 118 -7.4517 2.00000 119 -7.4486 2.00000 120 -7.3976 2.00000 121 -7.3563 2.00000 122 -7.3156 2.00000 123 -7.2815 2.00000 124 -7.2118 2.00000 125 -7.0050 2.00000 126 -6.9994 2.00000 127 -6.8798 2.00000 128 -6.8400 2.00000 129 -6.7296 2.00000 130 -6.7276 2.00000 131 -6.6168 2.00000 132 -6.5888 2.00000 133 -6.5680 2.00000 134 -6.4963 2.00000 135 -6.4802 2.00000 136 -6.4220 2.00000 137 -6.3707 2.00000 138 -6.3478 2.00000 139 -6.3247 2.00000 140 -6.3206 2.00000 141 -6.2940 2.00000 142 -6.1829 2.00000 143 -6.1572 2.00000 144 -6.1559 2.00000 145 -5.9895 2.00000 146 -5.9856 2.00000 147 -5.8229 2.00000 148 -5.7503 2.00000 149 -5.6190 2.00000 150 -5.6005 2.00000 151 -5.3793 2.00000 152 -5.3011 2.00000 153 -5.2891 2.00000 154 -5.2820 2.00000 155 -5.0093 2.00000 156 -4.9358 2.00000 157 -4.8571 2.00000 158 -4.7398 2.00000 159 -4.6843 2.00000 160 -4.6405 2.00000 161 -4.5165 2.00000 162 -4.4917 2.00000 163 -4.4581 2.00000 164 -4.3348 2.00000 165 -4.3122 2.00000 166 -4.2511 2.00000 167 -4.2044 2.00000 168 -4.0881 2.00000 169 -3.9407 2.00000 170 -3.9132 2.00000 171 -3.6632 2.00000 172 -3.6010 2.00000 173 -3.5782 2.00000 174 -3.5777 2.00000 175 -3.5325 2.00000 176 -3.4724 2.00000 177 -3.4466 2.00000 178 -3.4226 2.00000 179 -3.4214 2.00000 180 -3.3921 2.00000 181 -3.2467 2.00000 182 -3.2406 2.00000 183 -3.2216 2.00000 184 -3.1958 2.00000 185 -3.1908 2.00000 186 -3.1743 2.00000 187 -3.1555 2.00000 188 -3.1327 2.00000 189 -3.1119 2.00000 190 -3.0975 2.00000 191 -3.0959 2.00000 192 -3.0281 2.00000 193 -3.0240 2.00000 194 -2.9824 2.00000 195 -2.9553 2.00000 196 -2.8976 2.00000 197 -2.8680 2.00000 198 -2.8616 2.00000 199 -2.8509 2.00000 200 -2.7918 2.00000 201 -2.7366 2.00000 202 -2.7094 2.00000 203 -2.6699 2.00000 204 -2.6620 2.00000 205 -2.6564 2.00000 206 -2.5921 2.00000 207 -2.5632 2.00000 208 -2.5594 2.00000 209 -2.4834 2.00000 210 -2.4565 2.00000 211 -2.4321 2.00000 212 -2.4069 2.00000 213 -2.3142 2.00000 214 -2.2835 2.00000 215 -2.2518 2.00000 216 -2.2514 2.00000 217 -2.2430 2.00000 218 -2.1909 2.00000 219 -2.0925 2.00000 220 -2.0677 2.00000 221 -2.0390 2.00000 222 -2.0235 2.00000 223 -1.8396 2.00000 224 -1.8369 2.00000 225 -1.8234 2.00000 226 -1.8067 2.00000 227 -1.8029 2.00000 228 -1.7333 2.00000 229 -1.7020 2.00000 230 -1.6625 2.00000 231 -1.6417 2.00000 232 -1.6108 2.00000 233 -1.6077 2.00000 234 -1.5991 2.00000 235 -1.5690 2.00000 236 -1.5656 2.00000 237 -1.5148 2.00000 238 -1.4758 2.00000 239 -1.3790 2.00000 240 -1.3387 2.00000 241 -1.3306 2.00000 242 -1.3302 2.00000 243 -1.2476 2.00000 244 -1.2264 2.00000 245 -1.1858 2.00000 246 -1.1451 2.00000 247 -1.1422 2.00000 248 -1.1267 2.00000 249 -1.1067 2.00000 250 -1.0722 2.00000 251 -1.0649 2.00000 252 -1.0495 2.00000 253 -1.0195 2.00000 254 -0.9946 2.00000 255 -0.9848 2.00000 256 -0.9792 2.00000 257 -0.9517 2.00000 258 -0.9253 2.00000 259 -0.9246 2.00000 260 -0.9238 2.00000 261 -0.9060 2.00000 262 -0.8506 2.00000 263 -0.8363 2.00000 264 -0.8361 2.00000 265 -0.8270 2.00000 266 -0.8195 2.00000 267 -0.7979 2.00000 268 -0.7973 2.00000 269 -0.7743 2.00000 270 -0.7697 2.00000 271 -0.7650 2.00000 272 -0.7363 2.00000 273 -0.7170 2.00000 274 -0.6657 2.00000 275 -0.6087 2.00000 276 -0.5885 2.00000 277 -0.5830 2.00000 278 -0.5692 2.00000 279 -0.5128 2.00000 280 -0.4860 2.00000 281 5.0773 0.00000 282 5.1696 0.00000 283 5.9105 0.00000 284 6.0252 0.00000 285 6.0898 0.00000 286 6.1588 0.00000 287 6.5714 0.00000 288 6.6346 0.00000 289 6.7243 0.00000 290 6.8813 0.00000 291 6.9119 0.00000 292 6.9869 0.00000 293 7.0161 0.00000 294 7.0603 0.00000 295 7.2577 0.00000 296 7.2952 0.00000 297 7.3247 0.00000 298 7.4557 0.00000 299 7.4867 0.00000 300 7.5045 0.00000 301 7.5391 0.00000 302 7.5898 0.00000 303 7.6451 0.00000 304 7.7218 0.00000 305 7.7273 0.00000 306 7.7403 0.00000 307 7.8515 0.00000 308 7.8764 0.00000 309 7.9515 0.00000 310 7.9581 0.00000 311 7.9959 0.00000 312 8.0252 0.00000 313 8.0557 0.00000 314 8.0681 0.00000 315 8.0854 0.00000 316 8.1041 0.00000 317 8.1268 0.00000 318 8.1846 0.00000 319 8.2316 0.00000 320 8.3124 0.00000 321 8.3242 0.00000 322 8.3492 0.00000 323 8.3971 0.00000 324 8.4455 0.00000 325 8.5055 0.00000 326 8.5145 0.00000 327 8.5235 0.00000 328 8.5342 0.00000 329 8.5654 0.00000 330 8.6466 0.00000 331 8.6484 0.00000 332 8.6706 0.00000 333 8.6986 0.00000 334 8.7268 0.00000 335 8.8136 0.00000 336 8.8224 0.00000 337 8.8331 0.00000 338 8.8535 0.00000 339 8.9004 0.00000 340 8.9125 0.00000 341 8.9533 0.00000 342 8.9637 0.00000 343 8.9872 0.00000 344 9.0558 0.00000 345 9.0700 0.00000 346 9.0964 0.00000 347 9.1282 0.00000 348 9.1569 0.00000 349 9.1719 0.00000 350 9.1919 0.00000 351 9.2727 0.00000 352 9.2766 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9673 2.00000 2 -27.9673 2.00000 3 -27.7233 2.00000 4 -27.7233 2.00000 5 -27.6463 2.00000 6 -27.6463 2.00000 7 -27.6392 2.00000 8 -27.6392 2.00000 9 -23.3862 2.00000 10 -23.3771 2.00000 11 -23.3210 2.00000 12 -23.3152 2.00000 13 -23.1616 2.00000 14 -23.1530 2.00000 15 -23.1006 2.00000 16 -23.0956 2.00000 17 -20.5945 2.00000 18 -20.5931 2.00000 19 -20.3952 2.00000 20 -20.3887 2.00000 21 -19.8483 2.00000 22 -19.8463 2.00000 23 -19.7700 2.00000 24 -19.7585 2.00000 25 -19.7438 2.00000 26 -19.7062 2.00000 27 -19.6998 2.00000 28 -19.6939 2.00000 29 -19.6833 2.00000 30 -19.6602 2.00000 31 -19.6406 2.00000 32 -19.6227 2.00000 33 -19.6036 2.00000 34 -19.5982 2.00000 35 -19.5369 2.00000 36 -19.4640 2.00000 37 -19.4261 2.00000 38 -19.3653 2.00000 39 -19.2156 2.00000 40 -19.1772 2.00000 41 -19.1546 2.00000 42 -19.1336 2.00000 43 -19.1072 2.00000 44 -19.0995 2.00000 45 -19.0942 2.00000 46 -19.0922 2.00000 47 -19.0812 2.00000 48 -19.0525 2.00000 49 -19.0475 2.00000 50 -19.0364 2.00000 51 -19.0038 2.00000 52 -18.9843 2.00000 53 -18.9683 2.00000 54 -18.9455 2.00000 55 -18.8974 2.00000 56 -18.8782 2.00000 57 -18.8746 2.00000 58 -18.8706 2.00000 59 -18.8543 2.00000 60 -18.8386 2.00000 61 -18.8026 2.00000 62 -18.7851 2.00000 63 -13.4050 2.00000 64 -13.4044 2.00000 65 -12.9973 2.00000 66 -12.9971 2.00000 67 -12.9699 2.00000 68 -12.9689 2.00000 69 -12.8556 2.00000 70 -12.8552 2.00000 71 -11.4989 2.00000 72 -11.4984 2.00000 73 -11.4743 2.00000 74 -11.4733 2.00000 75 -11.4428 2.00000 76 -11.4424 2.00000 77 -11.2557 2.00000 78 -11.2555 2.00000 79 -11.2464 2.00000 80 -11.2461 2.00000 81 -11.2306 2.00000 82 -11.2295 2.00000 83 -11.2240 2.00000 84 -11.2227 2.00000 85 -11.1877 2.00000 86 -11.1875 2.00000 87 -11.1572 2.00000 88 -11.1569 2.00000 89 -11.1455 2.00000 90 -11.1451 2.00000 91 -11.1392 2.00000 92 -11.1390 2.00000 93 -11.1263 2.00000 94 -11.1260 2.00000 95 -9.3967 2.00000 96 -9.2163 2.00000 97 -9.1775 2.00000 98 -9.1606 2.00000 99 -8.9883 2.00000 100 -8.9656 2.00000 101 -8.9633 2.00000 102 -8.8000 2.00000 103 -8.4039 2.00000 104 -8.4010 2.00000 105 -8.3008 2.00000 106 -8.2902 2.00000 107 -7.7701 2.00000 108 -7.7588 2.00000 109 -7.7554 2.00000 110 -7.7473 2.00000 111 -7.6206 2.00000 112 -7.6078 2.00000 113 -7.5548 2.00000 114 -7.5328 2.00000 115 -7.5234 2.00000 116 -7.4807 2.00000 117 -7.4710 2.00000 118 -7.4655 2.00000 119 -7.4189 2.00000 120 -7.4163 2.00000 121 -7.3635 2.00000 122 -7.3143 2.00000 123 -7.2974 2.00000 124 -7.1976 2.00000 125 -7.0538 2.00000 126 -6.9814 2.00000 127 -6.8725 2.00000 128 -6.8469 2.00000 129 -6.7124 2.00000 130 -6.6643 2.00000 131 -6.6431 2.00000 132 -6.6350 2.00000 133 -6.5277 2.00000 134 -6.5208 2.00000 135 -6.4900 2.00000 136 -6.4308 2.00000 137 -6.3561 2.00000 138 -6.3529 2.00000 139 -6.3526 2.00000 140 -6.2988 2.00000 141 -6.2553 2.00000 142 -6.1877 2.00000 143 -6.1796 2.00000 144 -6.1566 2.00000 145 -6.0052 2.00000 146 -5.9697 2.00000 147 -5.8003 2.00000 148 -5.7709 2.00000 149 -5.6181 2.00000 150 -5.5826 2.00000 151 -5.3784 2.00000 152 -5.3178 2.00000 153 -5.2980 2.00000 154 -5.2799 2.00000 155 -4.9760 2.00000 156 -4.9752 2.00000 157 -4.8195 2.00000 158 -4.7713 2.00000 159 -4.7000 2.00000 160 -4.5858 2.00000 161 -4.5208 2.00000 162 -4.5132 2.00000 163 -4.4688 2.00000 164 -4.3446 2.00000 165 -4.3030 2.00000 166 -4.2614 2.00000 167 -4.2026 2.00000 168 -4.0919 2.00000 169 -3.9317 2.00000 170 -3.9158 2.00000 171 -3.6668 2.00000 172 -3.6226 2.00000 173 -3.6019 2.00000 174 -3.5231 2.00000 175 -3.5096 2.00000 176 -3.5010 2.00000 177 -3.4467 2.00000 178 -3.4244 2.00000 179 -3.4195 2.00000 180 -3.3962 2.00000 181 -3.2504 2.00000 182 -3.2287 2.00000 183 -3.2097 2.00000 184 -3.2037 2.00000 185 -3.1649 2.00000 186 -3.1638 2.00000 187 -3.1474 2.00000 188 -3.1366 2.00000 189 -3.1224 2.00000 190 -3.1133 2.00000 191 -3.1070 2.00000 192 -3.0563 2.00000 193 -3.0526 2.00000 194 -2.9322 2.00000 195 -2.9144 2.00000 196 -2.9097 2.00000 197 -2.8772 2.00000 198 -2.8495 2.00000 199 -2.8135 2.00000 200 -2.7978 2.00000 201 -2.7358 2.00000 202 -2.7291 2.00000 203 -2.7071 2.00000 204 -2.6840 2.00000 205 -2.6359 2.00000 206 -2.6250 2.00000 207 -2.5717 2.00000 208 -2.5674 2.00000 209 -2.4530 2.00000 210 -2.4246 2.00000 211 -2.4230 2.00000 212 -2.3643 2.00000 213 -2.3210 2.00000 214 -2.3100 2.00000 215 -2.2784 2.00000 216 -2.2524 2.00000 217 -2.2234 2.00000 218 -2.2164 2.00000 219 -2.0901 2.00000 220 -2.0728 2.00000 221 -2.0371 2.00000 222 -2.0210 2.00000 223 -1.8459 2.00000 224 -1.8350 2.00000 225 -1.8298 2.00000 226 -1.8198 2.00000 227 -1.7980 2.00000 228 -1.7331 2.00000 229 -1.7036 2.00000 230 -1.6682 2.00000 231 -1.6283 2.00000 232 -1.6126 2.00000 233 -1.6050 2.00000 234 -1.5901 2.00000 235 -1.5675 2.00000 236 -1.5648 2.00000 237 -1.4999 2.00000 238 -1.4960 2.00000 239 -1.3611 2.00000 240 -1.3569 2.00000 241 -1.3419 2.00000 242 -1.3262 2.00000 243 -1.2451 2.00000 244 -1.2410 2.00000 245 -1.2118 2.00000 246 -1.1435 2.00000 247 -1.1110 2.00000 248 -1.1109 2.00000 249 -1.0858 2.00000 250 -1.0794 2.00000 251 -1.0719 2.00000 252 -1.0564 2.00000 253 -1.0323 2.00000 254 -1.0189 2.00000 255 -0.9689 2.00000 256 -0.9526 2.00000 257 -0.9513 2.00000 258 -0.9382 2.00000 259 -0.9151 2.00000 260 -0.9060 2.00000 261 -0.8923 2.00000 262 -0.8722 2.00000 263 -0.8487 2.00000 264 -0.8382 2.00000 265 -0.8249 2.00000 266 -0.8134 2.00000 267 -0.8023 2.00000 268 -0.7864 2.00000 269 -0.7738 2.00000 270 -0.7579 2.00000 271 -0.7541 2.00000 272 -0.7528 2.00000 273 -0.7068 2.00000 274 -0.7015 2.00000 275 -0.6345 2.00000 276 -0.5939 2.00000 277 -0.5751 2.00000 278 -0.5321 2.00000 279 -0.5146 2.00000 280 -0.5029 2.00000 281 5.2159 0.00000 282 5.3121 0.00000 283 5.6468 0.00000 284 5.6988 0.00000 285 6.2780 0.00000 286 6.3329 0.00000 287 6.3926 0.00000 288 6.4859 0.00000 289 6.7528 0.00000 290 6.8132 0.00000 291 6.9000 0.00000 292 7.0854 0.00000 293 7.1211 0.00000 294 7.2401 0.00000 295 7.2664 0.00000 296 7.3204 0.00000 297 7.3322 0.00000 298 7.4032 0.00000 299 7.4415 0.00000 300 7.5543 0.00000 301 7.5559 0.00000 302 7.5680 0.00000 303 7.6712 0.00000 304 7.7521 0.00000 305 7.7853 0.00000 306 7.8031 0.00000 307 7.8619 0.00000 308 7.9236 0.00000 309 7.9385 0.00000 310 7.9422 0.00000 311 7.9779 0.00000 312 8.0187 0.00000 313 8.0489 0.00000 314 8.0740 0.00000 315 8.0850 0.00000 316 8.1213 0.00000 317 8.1249 0.00000 318 8.1688 0.00000 319 8.2126 0.00000 320 8.2350 0.00000 321 8.2621 0.00000 322 8.2926 0.00000 323 8.3510 0.00000 324 8.4490 0.00000 325 8.4604 0.00000 326 8.4608 0.00000 327 8.5047 0.00000 328 8.5474 0.00000 329 8.6080 0.00000 330 8.6204 0.00000 331 8.6671 0.00000 332 8.6959 0.00000 333 8.7167 0.00000 334 8.7730 0.00000 335 8.7732 0.00000 336 8.7962 0.00000 337 8.7987 0.00000 338 8.8409 0.00000 339 8.8746 0.00000 340 8.8935 0.00000 341 8.9997 0.00000 342 9.0104 0.00000 343 9.0368 0.00000 344 9.0392 0.00000 345 9.0635 0.00000 346 9.0908 0.00000 347 9.1413 0.00000 348 9.1611 0.00000 349 9.1843 0.00000 350 9.2346 0.00000 351 9.2709 0.00000 352 9.2791 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9673 2.00000 2 -27.9673 2.00000 3 -27.7234 2.00000 4 -27.7233 2.00000 5 -27.6464 2.00000 6 -27.6463 2.00000 7 -27.6392 2.00000 8 -27.6392 2.00000 9 -23.3853 2.00000 10 -23.3779 2.00000 11 -23.3219 2.00000 12 -23.3143 2.00000 13 -23.1622 2.00000 14 -23.1523 2.00000 15 -23.0999 2.00000 16 -23.0963 2.00000 17 -20.5944 2.00000 18 -20.5930 2.00000 19 -20.3952 2.00000 20 -20.3887 2.00000 21 -19.8505 2.00000 22 -19.8456 2.00000 23 -19.7606 2.00000 24 -19.7567 2.00000 25 -19.7493 2.00000 26 -19.7066 2.00000 27 -19.7030 2.00000 28 -19.6961 2.00000 29 -19.6906 2.00000 30 -19.6561 2.00000 31 -19.6309 2.00000 32 -19.6271 2.00000 33 -19.6042 2.00000 34 -19.5946 2.00000 35 -19.5406 2.00000 36 -19.4655 2.00000 37 -19.4258 2.00000 38 -19.3633 2.00000 39 -19.2147 2.00000 40 -19.1813 2.00000 41 -19.1585 2.00000 42 -19.1297 2.00000 43 -19.1061 2.00000 44 -19.0970 2.00000 45 -19.0948 2.00000 46 -19.0900 2.00000 47 -19.0840 2.00000 48 -19.0497 2.00000 49 -19.0479 2.00000 50 -19.0352 2.00000 51 -19.0063 2.00000 52 -18.9854 2.00000 53 -18.9691 2.00000 54 -18.9452 2.00000 55 -18.8983 2.00000 56 -18.8754 2.00000 57 -18.8748 2.00000 58 -18.8712 2.00000 59 -18.8537 2.00000 60 -18.8395 2.00000 61 -18.8031 2.00000 62 -18.7847 2.00000 63 -13.4054 2.00000 64 -13.4040 2.00000 65 -12.9983 2.00000 66 -12.9961 2.00000 67 -12.9708 2.00000 68 -12.9678 2.00000 69 -12.8567 2.00000 70 -12.8540 2.00000 71 -11.4988 2.00000 72 -11.4987 2.00000 73 -11.4757 2.00000 74 -11.4719 2.00000 75 -11.4427 2.00000 76 -11.4425 2.00000 77 -11.2576 2.00000 78 -11.2524 2.00000 79 -11.2475 2.00000 80 -11.2442 2.00000 81 -11.2344 2.00000 82 -11.2290 2.00000 83 -11.2262 2.00000 84 -11.2191 2.00000 85 -11.1892 2.00000 86 -11.1873 2.00000 87 -11.1583 2.00000 88 -11.1551 2.00000 89 -11.1478 2.00000 90 -11.1435 2.00000 91 -11.1419 2.00000 92 -11.1356 2.00000 93 -11.1275 2.00000 94 -11.1251 2.00000 95 -9.3996 2.00000 96 -9.2052 2.00000 97 -9.1633 2.00000 98 -9.1540 2.00000 99 -9.0374 2.00000 100 -8.9788 2.00000 101 -8.9354 2.00000 102 -8.7926 2.00000 103 -8.4054 2.00000 104 -8.4028 2.00000 105 -8.2998 2.00000 106 -8.2887 2.00000 107 -7.7687 2.00000 108 -7.7631 2.00000 109 -7.7496 2.00000 110 -7.7301 2.00000 111 -7.6221 2.00000 112 -7.6148 2.00000 113 -7.5552 2.00000 114 -7.5488 2.00000 115 -7.5286 2.00000 116 -7.4876 2.00000 117 -7.4866 2.00000 118 -7.4288 2.00000 119 -7.4210 2.00000 120 -7.3929 2.00000 121 -7.3913 2.00000 122 -7.3288 2.00000 123 -7.3033 2.00000 124 -7.2008 2.00000 125 -7.0338 2.00000 126 -6.9683 2.00000 127 -6.8403 2.00000 128 -6.8179 2.00000 129 -6.7479 2.00000 130 -6.7471 2.00000 131 -6.6399 2.00000 132 -6.5810 2.00000 133 -6.5632 2.00000 134 -6.5191 2.00000 135 -6.4866 2.00000 136 -6.4250 2.00000 137 -6.3574 2.00000 138 -6.3423 2.00000 139 -6.3419 2.00000 140 -6.2953 2.00000 141 -6.2451 2.00000 142 -6.2250 2.00000 143 -6.1581 2.00000 144 -6.1560 2.00000 145 -6.0264 2.00000 146 -5.9439 2.00000 147 -5.7929 2.00000 148 -5.7852 2.00000 149 -5.6161 2.00000 150 -5.5672 2.00000 151 -5.3783 2.00000 152 -5.3554 2.00000 153 -5.2813 2.00000 154 -5.2696 2.00000 155 -4.9991 2.00000 156 -4.9583 2.00000 157 -4.8276 2.00000 158 -4.7527 2.00000 159 -4.7209 2.00000 160 -4.5456 2.00000 161 -4.5217 2.00000 162 -4.5072 2.00000 163 -4.4964 2.00000 164 -4.3626 2.00000 165 -4.3167 2.00000 166 -4.2498 2.00000 167 -4.2174 2.00000 168 -4.0819 2.00000 169 -3.9212 2.00000 170 -3.9118 2.00000 171 -3.6716 2.00000 172 -3.6648 2.00000 173 -3.5615 2.00000 174 -3.5174 2.00000 175 -3.5167 2.00000 176 -3.4906 2.00000 177 -3.4575 2.00000 178 -3.4329 2.00000 179 -3.4198 2.00000 180 -3.4035 2.00000 181 -3.2176 2.00000 182 -3.2137 2.00000 183 -3.2101 2.00000 184 -3.2071 2.00000 185 -3.1760 2.00000 186 -3.1707 2.00000 187 -3.1323 2.00000 188 -3.1140 2.00000 189 -3.1084 2.00000 190 -3.1071 2.00000 191 -3.0848 2.00000 192 -3.0520 2.00000 193 -3.0373 2.00000 194 -3.0118 2.00000 195 -2.9748 2.00000 196 -2.9006 2.00000 197 -2.8757 2.00000 198 -2.8326 2.00000 199 -2.7998 2.00000 200 -2.7953 2.00000 201 -2.7181 2.00000 202 -2.7074 2.00000 203 -2.6967 2.00000 204 -2.6893 2.00000 205 -2.6705 2.00000 206 -2.5841 2.00000 207 -2.5765 2.00000 208 -2.5654 2.00000 209 -2.4722 2.00000 210 -2.4559 2.00000 211 -2.4281 2.00000 212 -2.3724 2.00000 213 -2.3342 2.00000 214 -2.2831 2.00000 215 -2.2795 2.00000 216 -2.2396 2.00000 217 -2.2266 2.00000 218 -2.2118 2.00000 219 -2.0870 2.00000 220 -2.0715 2.00000 221 -2.0522 2.00000 222 -2.0233 2.00000 223 -1.8450 2.00000 224 -1.8420 2.00000 225 -1.8341 2.00000 226 -1.8255 2.00000 227 -1.7954 2.00000 228 -1.7232 2.00000 229 -1.7046 2.00000 230 -1.6763 2.00000 231 -1.6166 2.00000 232 -1.6152 2.00000 233 -1.5979 2.00000 234 -1.5818 2.00000 235 -1.5689 2.00000 236 -1.5645 2.00000 237 -1.5178 2.00000 238 -1.4772 2.00000 239 -1.3763 2.00000 240 -1.3563 2.00000 241 -1.3478 2.00000 242 -1.3243 2.00000 243 -1.2763 2.00000 244 -1.2652 2.00000 245 -1.1735 2.00000 246 -1.1457 2.00000 247 -1.1022 2.00000 248 -1.1015 2.00000 249 -1.0867 2.00000 250 -1.0627 2.00000 251 -1.0624 2.00000 252 -1.0604 2.00000 253 -1.0433 2.00000 254 -1.0071 2.00000 255 -0.9650 2.00000 256 -0.9490 2.00000 257 -0.9483 2.00000 258 -0.9401 2.00000 259 -0.9243 2.00000 260 -0.8989 2.00000 261 -0.8970 2.00000 262 -0.8612 2.00000 263 -0.8520 2.00000 264 -0.8418 2.00000 265 -0.8222 2.00000 266 -0.8173 2.00000 267 -0.8149 2.00000 268 -0.8103 2.00000 269 -0.7764 2.00000 270 -0.7566 2.00000 271 -0.7479 2.00000 272 -0.7316 2.00000 273 -0.7110 2.00000 274 -0.6916 2.00000 275 -0.6518 2.00000 276 -0.6089 2.00000 277 -0.5680 2.00000 278 -0.5438 2.00000 279 -0.4999 2.00000 280 -0.4957 2.00000 281 5.3027 0.00000 282 5.3461 0.00000 283 5.7201 0.00000 284 5.8207 0.00000 285 5.8767 0.00000 286 6.0906 0.00000 287 6.4426 0.00000 288 6.6006 0.00000 289 6.6180 0.00000 290 6.8026 0.00000 291 7.0615 0.00000 292 7.1104 0.00000 293 7.1721 0.00000 294 7.2513 0.00000 295 7.2605 0.00000 296 7.2860 0.00000 297 7.4065 0.00000 298 7.4283 0.00000 299 7.4776 0.00000 300 7.5028 0.00000 301 7.6098 0.00000 302 7.6956 0.00000 303 7.7361 0.00000 304 7.7641 0.00000 305 7.7675 0.00000 306 7.8501 0.00000 307 7.8718 0.00000 308 7.8935 0.00000 309 7.9027 0.00000 310 7.9695 0.00000 311 7.9806 0.00000 312 8.0308 0.00000 313 8.0521 0.00000 314 8.0538 0.00000 315 8.0809 0.00000 316 8.1374 0.00000 317 8.1501 0.00000 318 8.1621 0.00000 319 8.2013 0.00000 320 8.2118 0.00000 321 8.2365 0.00000 322 8.2804 0.00000 323 8.2868 0.00000 324 8.3045 0.00000 325 8.4157 0.00000 326 8.5193 0.00000 327 8.5213 0.00000 328 8.5990 0.00000 329 8.5995 0.00000 330 8.6283 0.00000 331 8.6703 0.00000 332 8.6775 0.00000 333 8.7225 0.00000 334 8.7274 0.00000 335 8.7592 0.00000 336 8.7670 0.00000 337 8.7855 0.00000 338 8.7907 0.00000 339 8.8433 0.00000 340 8.9818 0.00000 341 8.9860 0.00000 342 8.9955 0.00000 343 9.0468 0.00000 344 9.0578 0.00000 345 9.1011 0.00000 346 9.1334 0.00000 347 9.1600 0.00000 348 9.1616 0.00000 349 9.1886 0.00000 350 9.1989 0.00000 351 9.2971 0.00000 352 9.3285 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.157 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.157 -2.164 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.721 -0.000 -0.000 -16.475 -0.000 -0.000 -0.000 -0.001 -0.000 -16.723 0.002 -0.000 -16.478 0.002 -0.002 -0.003 -0.000 0.002 -16.722 -0.000 0.002 -16.476 -0.000 -0.000 -16.475 -0.000 -0.000 -16.226 -0.000 -0.000 -0.000 -0.001 -0.000 -16.478 0.002 -0.000 -16.228 0.002 -0.002 -0.003 -0.000 0.002 -16.476 -0.000 0.002 -16.227 -0.000 -0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.002 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.008 -0.050 0.000 0.008 0.051 0.000 0.000 0.001 -0.001 0.000 -0.006 0.228 0.000 0.056 0.085 0.000 -0.050 -0.056 0.000 0.000 0.002 0.001 -0.000 0.000 0.000 3.395 0.000 0.000 -1.371 0.000 0.000 0.046 0.009 0.000 0.000 0.000 -0.008 0.056 0.000 3.325 0.071 0.000 -1.331 -0.051 0.000 0.000 0.029 -0.011 -0.011 -0.050 0.085 0.000 0.071 3.338 0.000 -0.051 -1.328 0.000 0.000 -0.032 -0.020 0.007 0.000 0.000 -1.371 0.000 0.000 1.357 0.000 0.000 -0.035 -0.008 0.000 0.000 0.000 0.008 -0.050 0.000 -1.331 -0.051 0.000 1.345 0.031 0.000 0.000 -0.024 0.014 0.010 0.051 -0.056 0.000 -0.051 -1.328 0.000 0.031 1.328 0.000 0.000 0.026 0.017 -0.002 0.000 0.000 0.046 0.000 0.000 -0.035 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.029 -0.032 0.000 -0.024 0.026 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.011 -0.020 0.000 0.014 0.017 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.011 0.007 0.000 0.010 -0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2965524 Edisp (eV): -12.28670 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1148.85326 1148.85326 1148.85326 Ewald -5180.11551 -7806.18412 -7972.02140 -0.00000 0.00000 310.10537 Hartree 5826.96646 4100.19336 4152.67158 -0.00000 -0.00001 269.88898 E(xc) -2507.99462 -2513.51843 -2513.54458 0.00015 0.00001 0.59222 Local -8851.21927 -4719.18241 -4599.73417 0.00178 0.00005 -591.46578 n-local -687.30758 -693.80121 -698.00482 -0.01340 -0.00055 -1.00606 augment 153.20274 166.65997 165.18063 -0.00131 -0.00008 1.55119 Kinetic 10108.73185 10328.62931 10330.60930 0.06033 0.00544 9.92952 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.00063 -13.14809 -14.04429 -0.00000 0.00000 0.17784 ------------------------------------------------------------------------------------- Total -1.88330 -1.49835 -0.03449 0.00000 0.00000 -0.22671 in kB -2.00756 -1.59722 -0.03676 0.00000 0.00000 -0.24167 external pressure = -1.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1503.01 direct lattice vectors reciprocal lattice vectors 19.456998157 0.000000000 -0.019379269 0.051399797 -0.060733277 0.004425565 9.728499078 8.232718890 -0.009689634 0.000000000 0.121466555 0.000000000 -0.807952941 0.000000000 9.383799217 0.000106150 0.000000000 0.106575785 length of vectors 19.457007808 12.744467370 9.418517702 0.079687237 0.121466555 0.106575837 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.145E+03 0.943E-05 0.539E+02 0.143E+03 -.501E-11 -.542E+02 0.121E+01 0.000E+00 0.244E+00 0.699E-02 -.162E-06 -.280E-02 0.145E+03 -.943E-05 -.539E+02 -.143E+03 0.513E-11 0.542E+02 -.121E+01 0.000E+00 -.244E+00 -.699E-02 0.162E-06 0.280E-02 -.144E+03 -.692E-05 0.670E+02 0.143E+03 0.304E-11 -.670E+02 0.110E+01 -.847E-21 -.402E-01 0.129E-02 0.731E-07 -.536E-02 0.144E+03 0.692E-05 -.670E+02 -.143E+03 -.287E-11 0.670E+02 -.110E+01 0.847E-21 0.402E-01 -.129E-02 -.731E-07 0.536E-02 -.333E+02 -.795E+02 -.661E+02 0.328E+02 0.788E+02 0.664E+02 0.532E+00 0.651E+00 -.243E+00 0.252E-02 0.292E-02 0.992E-03 0.333E+02 -.795E+02 0.661E+02 -.328E+02 0.788E+02 -.664E+02 -.532E+00 0.651E+00 0.243E+00 -.252E-02 0.292E-02 -.992E-03 0.333E+02 0.795E+02 0.661E+02 -.328E+02 -.788E+02 -.664E+02 -.532E+00 -.651E+00 0.243E+00 -.252E-02 -.292E-02 -.992E-03 -.333E+02 0.795E+02 -.661E+02 0.328E+02 -.788E+02 0.664E+02 0.532E+00 -.651E+00 -.243E+00 0.252E-02 -.292E-02 0.992E-03 -.112E-12 0.260E-13 -.290E-11 -.833E-14 -.822E-14 -.112E-13 0.103E-23 0.000E+00 -.165E-23 0.299E-12 -.451E-13 0.165E-12 0.123E-12 -.918E-14 -.357E-13 0.300E-13 0.145E-14 -.559E-14 0.147E-23 0.000E+00 -.414E-24 0.157E-12 -.833E-12 0.315E-13 -.487E-13 -.212E-13 -.164E-13 -.172E-13 -.204E-13 0.248E-14 -.258E-24 0.000E+00 0.000E+00 0.150E-12 0.558E-12 -.875E-12 -.653E-12 -.380E-12 0.212E-11 0.179E-13 0.245E-13 0.117E-13 0.414E-24 0.000E+00 -.827E-24 0.505E-12 -.433E-12 -.266E-12 0.179E+01 0.293E+01 -.236E+00 -.189E+01 -.263E+01 0.198E-01 0.128E+00 -.375E+00 0.222E+00 0.231E-04 0.153E-03 0.141E-03 -.179E+01 0.293E+01 0.236E+00 0.189E+01 -.263E+01 -.198E-01 -.128E+00 -.375E+00 -.222E+00 -.230E-04 0.153E-03 -.141E-03 -.179E+01 -.293E+01 0.236E+00 0.189E+01 0.263E+01 -.198E-01 -.128E+00 0.375E+00 -.222E+00 -.231E-04 -.153E-03 -.141E-03 0.179E+01 -.293E+01 -.236E+00 -.189E+01 0.263E+01 0.198E-01 0.128E+00 0.375E+00 0.222E+00 0.230E-04 -.153E-03 0.141E-03 -.532E+02 0.190E+01 -.326E+01 0.520E+02 -.351E+01 0.268E+01 0.130E+01 0.160E+01 0.545E+00 0.218E-02 -.325E-04 -.585E-03 0.532E+02 0.190E+01 0.326E+01 -.520E+02 -.351E+01 -.268E+01 -.130E+01 0.160E+01 -.545E+00 -.218E-02 -.325E-04 0.585E-03 0.532E+02 -.190E+01 0.326E+01 -.520E+02 0.351E+01 -.268E+01 -.130E+01 -.160E+01 -.545E+00 -.218E-02 0.325E-04 0.585E-03 -.532E+02 -.190E+01 -.326E+01 0.520E+02 0.351E+01 0.268E+01 0.130E+01 -.160E+01 0.545E+00 0.218E-02 0.325E-04 -.585E-03 0.543E+02 0.524E+00 0.443E+01 -.565E+02 0.471E+00 -.358E+01 0.222E+01 -.106E+01 -.889E+00 -.173E-02 0.428E-03 -.734E-03 -.543E+02 0.524E+00 -.443E+01 0.565E+02 0.471E+00 0.358E+01 -.222E+01 -.106E+01 0.889E+00 0.173E-02 0.428E-03 0.734E-03 -.543E+02 -.524E+00 -.443E+01 0.565E+02 -.471E+00 0.358E+01 -.222E+01 0.106E+01 0.889E+00 0.173E-02 -.428E-03 0.734E-03 0.543E+02 -.524E+00 0.443E+01 -.565E+02 -.471E+00 -.358E+01 0.222E+01 0.106E+01 -.889E+00 -.173E-02 -.428E-03 -.734E-03 0.233E+01 -.928E-06 -.534E+02 -.261E+01 0.123E-11 0.537E+02 0.329E+00 -.271E-19 -.261E+00 -.276E-02 0.746E-07 -.189E-02 -.233E+01 0.928E-06 0.534E+02 0.261E+01 -.118E-11 -.537E+02 -.329E+00 0.271E-19 0.261E+00 0.276E-02 -.746E-07 0.189E-02 0.287E+01 -.435E-06 0.702E+02 -.303E+01 -.564E-11 -.708E+02 0.216E+00 0.000E+00 0.559E+00 0.440E-02 -.334E-07 -.277E-02 -.287E+01 0.435E-06 -.702E+02 0.303E+01 0.562E-11 0.708E+02 -.216E+00 0.000E+00 -.559E+00 -.440E-02 0.333E-07 0.277E-02 0.115E+02 -.749E+02 0.353E+02 -.117E+02 0.751E+02 -.358E+02 0.195E+00 -.174E+00 0.389E+00 0.616E-03 -.753E-03 0.436E-02 -.115E+02 -.749E+02 -.353E+02 0.117E+02 0.751E+02 0.358E+02 -.195E+00 -.174E+00 -.389E+00 -.616E-03 -.753E-03 -.436E-02 -.115E+02 0.749E+02 -.353E+02 0.117E+02 -.751E+02 0.358E+02 -.195E+00 0.174E+00 -.389E+00 -.616E-03 0.753E-03 -.436E-02 0.115E+02 0.749E+02 0.353E+02 -.117E+02 -.751E+02 -.358E+02 0.195E+00 0.174E+00 0.389E+00 0.616E-03 0.753E-03 0.436E-02 0.170E+02 -.195E+03 0.115E+03 -.277E+02 0.229E+03 -.138E+03 0.108E+02 -.339E+02 0.221E+02 0.503E-03 0.227E-02 -.242E-02 -.170E+02 -.195E+03 -.115E+03 0.277E+02 0.229E+03 0.138E+03 -.108E+02 -.339E+02 -.221E+02 -.503E-03 0.227E-02 0.242E-02 -.170E+02 0.195E+03 -.115E+03 0.277E+02 -.229E+03 0.138E+03 -.108E+02 0.339E+02 -.221E+02 -.503E-03 -.227E-02 0.242E-02 0.170E+02 0.195E+03 0.115E+03 -.277E+02 -.229E+03 -.138E+03 0.108E+02 0.339E+02 0.221E+02 0.503E-03 -.227E-02 -.242E-02 0.122E+02 0.205E+03 0.119E+03 -.214E+02 -.240E+03 -.144E+03 0.922E+01 0.348E+02 0.247E+02 0.340E-02 0.397E-02 0.552E-02 -.122E+02 0.205E+03 -.119E+03 0.214E+02 -.240E+03 0.144E+03 -.922E+01 0.348E+02 -.247E+02 -.340E-02 0.397E-02 -.552E-02 -.122E+02 -.205E+03 -.119E+03 0.214E+02 0.240E+03 0.144E+03 -.922E+01 -.348E+02 -.247E+02 -.340E-02 -.397E-02 -.552E-02 0.122E+02 -.205E+03 0.119E+03 -.214E+02 0.240E+03 -.144E+03 0.922E+01 -.348E+02 0.247E+02 0.340E-02 -.397E-02 0.552E-02 0.299E+02 0.282E+02 -.222E+03 -.431E+02 -.318E+02 0.261E+03 0.133E+02 0.354E+01 -.394E+02 0.158E-02 0.547E-03 -.255E-02 -.299E+02 0.282E+02 0.222E+03 0.431E+02 -.318E+02 -.261E+03 -.133E+02 0.354E+01 0.394E+02 -.158E-02 0.547E-03 0.255E-02 -.299E+02 -.282E+02 0.222E+03 0.431E+02 0.318E+02 -.261E+03 -.133E+02 -.354E+01 0.394E+02 -.158E-02 -.547E-03 0.255E-02 0.299E+02 -.282E+02 -.222E+03 -.431E+02 0.318E+02 0.261E+03 0.133E+02 -.354E+01 -.394E+02 0.158E-02 -.547E-03 -.255E-02 -.103E+02 -.202E+03 0.896E+02 0.278E+01 0.238E+03 -.106E+03 0.757E+01 -.359E+02 0.160E+02 0.357E-02 -.610E-02 0.174E-03 0.103E+02 -.202E+03 -.896E+02 -.278E+01 0.238E+03 0.106E+03 -.757E+01 -.359E+02 -.160E+02 -.357E-02 -.610E-02 -.173E-03 0.103E+02 0.202E+03 -.896E+02 -.278E+01 -.238E+03 0.106E+03 -.757E+01 0.359E+02 -.160E+02 -.357E-02 0.610E-02 -.174E-03 -.103E+02 0.202E+03 0.896E+02 0.278E+01 -.238E+03 -.106E+03 0.757E+01 0.359E+02 0.160E+02 0.357E-02 0.610E-02 0.173E-03 0.919E+01 0.198E+03 0.984E+02 -.186E+02 -.231E+03 -.115E+03 0.955E+01 0.337E+02 0.163E+02 0.187E-03 0.526E-03 -.363E-03 -.919E+01 0.198E+03 -.984E+02 0.186E+02 -.231E+03 0.115E+03 -.955E+01 0.337E+02 -.163E+02 -.187E-03 0.527E-03 0.363E-03 -.919E+01 -.198E+03 -.984E+02 0.186E+02 0.231E+03 0.115E+03 -.955E+01 -.337E+02 -.163E+02 -.187E-03 -.526E-03 0.363E-03 0.919E+01 -.198E+03 0.984E+02 -.186E+02 0.231E+03 -.115E+03 0.955E+01 -.337E+02 0.163E+02 0.187E-03 -.527E-03 -.363E-03 0.211E+02 -.237E+02 -.208E+03 -.334E+02 0.277E+02 0.245E+03 0.123E+02 -.395E+01 -.372E+02 0.993E-04 0.271E-02 -.381E-03 -.211E+02 -.237E+02 0.208E+03 0.334E+02 0.277E+02 -.245E+03 -.123E+02 -.395E+01 0.372E+02 -.989E-04 0.271E-02 0.381E-03 -.211E+02 0.237E+02 0.208E+03 0.334E+02 -.277E+02 -.245E+03 -.123E+02 0.395E+01 0.372E+02 -.993E-04 -.271E-02 0.381E-03 0.211E+02 0.237E+02 -.208E+03 -.334E+02 -.277E+02 0.245E+03 0.123E+02 0.395E+01 -.372E+02 0.989E-04 -.271E-02 -.381E-03 -.244E+03 -.431E+02 -.111E+02 0.284E+03 0.491E+02 0.148E+02 -.403E+02 -.599E+01 -.370E+01 -.375E-02 0.124E-02 -.118E-02 0.244E+03 -.431E+02 0.111E+02 -.284E+03 0.491E+02 -.148E+02 0.403E+02 -.599E+01 0.370E+01 0.375E-02 0.124E-02 0.118E-02 0.244E+03 0.431E+02 0.111E+02 -.284E+03 -.491E+02 -.148E+02 0.403E+02 0.599E+01 0.370E+01 0.375E-02 -.124E-02 0.118E-02 -.244E+03 0.431E+02 -.111E+02 0.284E+03 -.491E+02 0.148E+02 -.403E+02 0.599E+01 -.370E+01 -.375E-02 -.124E-02 -.118E-02 -.275E+03 0.172E+02 0.512E+01 0.322E+03 -.184E+02 -.426E+01 -.467E+02 0.124E+01 -.884E+00 0.398E-02 -.879E-03 -.968E-03 0.275E+03 0.172E+02 -.512E+01 -.322E+03 -.184E+02 0.426E+01 0.467E+02 0.124E+01 0.884E+00 -.398E-02 -.879E-03 0.968E-03 0.275E+03 -.172E+02 -.512E+01 -.322E+03 0.184E+02 0.426E+01 0.467E+02 -.124E+01 0.884E+00 -.398E-02 0.879E-03 0.968E-03 -.275E+03 -.172E+02 0.512E+01 0.322E+03 0.184E+02 -.426E+01 -.467E+02 -.124E+01 -.884E+00 0.398E-02 0.879E-03 -.968E-03 -.634E+01 0.775E-05 -.981E+02 -.106E+02 -.323E-11 0.647E+02 0.169E+02 0.000E+00 0.333E+02 0.190E-02 -.391E-07 0.114E-01 0.634E+01 -.775E-05 0.981E+02 0.106E+02 0.320E-11 -.647E+02 -.169E+02 0.000E+00 -.333E+02 -.190E-02 0.391E-07 -.114E-01 0.771E+01 -.629E-05 -.969E+02 -.105E+02 -.360E-11 0.623E+02 0.271E+01 0.000E+00 0.346E+02 0.541E-02 0.113E-06 -.114E-02 -.771E+01 0.629E-05 0.969E+02 0.105E+02 0.366E-11 -.623E+02 -.271E+01 0.000E+00 -.346E+02 -.541E-02 -.113E-06 0.114E-02 0.298E+02 0.522E+02 -.303E+01 -.351E+02 -.174E+02 -.394E+01 0.537E+01 -.348E+02 0.706E+01 -.189E-02 0.726E-03 -.145E-02 -.298E+02 0.522E+02 0.303E+01 0.351E+02 -.174E+02 0.394E+01 -.537E+01 -.348E+02 -.706E+01 0.189E-02 0.726E-03 0.145E-02 -.298E+02 -.522E+02 0.303E+01 0.351E+02 0.174E+02 0.394E+01 -.537E+01 0.348E+02 -.706E+01 0.189E-02 -.726E-03 0.145E-02 0.298E+02 -.522E+02 -.303E+01 -.351E+02 0.174E+02 -.394E+01 0.537E+01 0.348E+02 0.706E+01 -.189E-02 -.726E-03 -.145E-02 -.236E+01 -.844E+02 0.142E+03 -.209E+02 0.663E+02 -.170E+03 0.233E+02 0.183E+02 0.280E+02 0.213E-02 0.299E-02 0.995E-02 0.236E+01 -.844E+02 -.142E+03 0.209E+02 0.663E+02 0.170E+03 -.233E+02 0.183E+02 -.280E+02 -.213E-02 0.299E-02 -.995E-02 0.236E+01 0.844E+02 -.142E+03 0.209E+02 -.663E+02 0.170E+03 -.233E+02 -.183E+02 -.280E+02 -.213E-02 -.299E-02 -.995E-02 -.236E+01 0.844E+02 0.142E+03 -.209E+02 -.663E+02 -.170E+03 0.233E+02 -.183E+02 0.280E+02 0.213E-02 -.299E-02 0.995E-02 -.247E+02 0.606E+02 0.132E+03 0.117E+02 -.310E+02 -.155E+03 0.131E+02 -.296E+02 0.228E+02 -.610E-02 -.733E-02 0.928E-02 0.247E+02 0.606E+02 -.132E+03 -.117E+02 -.310E+02 0.155E+03 -.131E+02 -.296E+02 -.228E+02 0.610E-02 -.733E-02 -.928E-02 0.247E+02 -.606E+02 -.132E+03 -.117E+02 0.310E+02 0.155E+03 -.131E+02 0.296E+02 -.228E+02 0.610E-02 0.733E-02 -.928E-02 -.247E+02 -.606E+02 0.132E+03 0.117E+02 0.310E+02 -.155E+03 0.131E+02 0.296E+02 0.228E+02 -.610E-02 0.733E-02 0.928E-02 -.198E+02 0.328E+02 -.352E+02 0.394E+02 -.949E+01 0.483E+02 -.196E+02 -.233E+02 -.131E+02 0.374E-02 -.504E-02 0.881E-03 0.198E+02 0.328E+02 0.352E+02 -.394E+02 -.949E+01 -.483E+02 0.196E+02 -.233E+02 0.131E+02 -.374E-02 -.504E-02 -.881E-03 0.198E+02 -.328E+02 0.352E+02 -.394E+02 0.949E+01 -.483E+02 0.196E+02 0.233E+02 0.131E+02 -.374E-02 0.504E-02 -.881E-03 -.198E+02 -.328E+02 -.352E+02 0.394E+02 0.949E+01 0.483E+02 -.196E+02 0.233E+02 -.131E+02 0.374E-02 0.504E-02 0.881E-03 0.197E+02 0.427E-05 -.528E+02 -.492E+02 -.395E-13 0.322E+02 0.294E+02 0.000E+00 0.206E+02 0.332E-02 -.181E-06 0.147E-02 -.197E+02 -.427E-05 0.528E+02 0.492E+02 0.195E-13 -.322E+02 -.294E+02 0.000E+00 -.206E+02 -.332E-02 0.181E-06 -.147E-02 -.738E+02 0.648E-05 -.290E+02 0.816E+02 -.319E-12 0.298E+02 -.771E+01 0.000E+00 -.755E+00 0.277E-03 0.552E-08 0.855E-03 0.738E+02 -.648E-05 0.290E+02 -.816E+02 0.329E-12 -.298E+02 0.771E+01 0.000E+00 0.755E+00 -.277E-03 -.552E-08 -.855E-03 0.248E+02 0.117E-06 -.926E+02 -.279E+02 -.388E-12 0.100E+03 0.318E+01 0.000E+00 -.769E+01 0.157E-03 -.138E-07 0.189E-04 -.248E+02 -.117E-06 0.926E+02 0.279E+02 0.388E-12 -.100E+03 -.318E+01 0.000E+00 0.769E+01 -.157E-03 0.138E-07 -.189E-04 -.504E+02 -.266E-05 -.406E+02 0.571E+02 -.208E-12 0.433E+02 -.651E+01 0.000E+00 -.277E+01 0.592E-04 0.808E-07 0.711E-04 0.504E+02 0.266E-05 0.406E+02 -.571E+02 0.194E-12 -.433E+02 0.651E+01 0.000E+00 0.277E+01 -.592E-04 -.808E-07 -.711E-04 0.539E+02 -.161E-05 -.845E+02 -.593E+02 -.567E-12 0.910E+02 0.538E+01 0.000E+00 -.643E+01 -.295E-03 -.621E-08 0.284E-03 -.539E+02 0.161E-05 0.845E+02 0.593E+02 0.566E-12 -.910E+02 -.538E+01 0.000E+00 0.643E+01 0.295E-03 0.621E-08 -.284E-03 -.382E+02 0.306E+02 -.452E+02 0.429E+02 -.328E+02 0.499E+02 -.469E+01 0.227E+01 -.473E+01 -.979E-04 -.252E-03 -.617E-04 0.382E+02 0.306E+02 0.452E+02 -.429E+02 -.328E+02 -.499E+02 0.469E+01 0.227E+01 0.473E+01 0.979E-04 -.252E-03 0.616E-04 0.382E+02 -.306E+02 0.452E+02 -.429E+02 0.328E+02 -.499E+02 0.469E+01 -.227E+01 0.473E+01 0.979E-04 0.252E-03 0.617E-04 -.382E+02 -.306E+02 -.452E+02 0.429E+02 0.328E+02 0.499E+02 -.469E+01 -.227E+01 -.473E+01 -.979E-04 0.252E-03 -.616E-04 0.429E+02 0.679E+02 0.220E+02 -.474E+02 -.742E+02 -.242E+02 0.437E+01 0.628E+01 0.220E+01 0.414E-03 0.540E-04 0.587E-04 -.429E+02 0.679E+02 -.220E+02 0.474E+02 -.742E+02 0.242E+02 -.437E+01 0.628E+01 -.220E+01 -.414E-03 0.540E-04 -.587E-04 -.429E+02 -.679E+02 -.220E+02 0.474E+02 0.742E+02 0.242E+02 -.437E+01 -.628E+01 -.220E+01 -.414E-03 -.540E-04 -.587E-04 0.429E+02 -.679E+02 0.220E+02 -.474E+02 0.742E+02 -.242E+02 0.437E+01 -.628E+01 0.220E+01 0.414E-03 -.540E-04 0.587E-04 -.706E+02 -.247E+02 0.234E+02 0.781E+02 0.255E+02 -.244E+02 -.748E+01 -.787E+00 0.979E+00 0.122E-02 0.624E-03 0.354E-03 0.706E+02 -.247E+02 -.234E+02 -.781E+02 0.255E+02 0.244E+02 0.748E+01 -.787E+00 -.979E+00 -.122E-02 0.624E-03 -.354E-03 0.706E+02 0.247E+02 -.234E+02 -.781E+02 -.255E+02 0.244E+02 0.748E+01 0.787E+00 -.979E+00 -.122E-02 -.624E-03 -.354E-03 -.706E+02 0.247E+02 0.234E+02 0.781E+02 -.255E+02 -.244E+02 -.748E+01 0.787E+00 0.979E+00 0.122E-02 -.624E-03 0.354E-03 0.109E+02 -.496E+02 -.252E+02 -.132E+02 0.544E+02 0.313E+02 0.224E+01 -.482E+01 -.608E+01 0.327E-03 -.720E-05 0.300E-03 -.109E+02 -.496E+02 0.252E+02 0.132E+02 0.544E+02 -.313E+02 -.224E+01 -.482E+01 0.608E+01 -.327E-03 -.726E-05 -.300E-03 -.109E+02 0.496E+02 0.252E+02 0.132E+02 -.544E+02 -.313E+02 -.224E+01 0.482E+01 0.608E+01 -.327E-03 0.720E-05 -.300E-03 0.109E+02 0.496E+02 -.252E+02 -.132E+02 -.544E+02 0.313E+02 0.224E+01 0.482E+01 -.608E+01 0.327E-03 0.726E-05 0.300E-03 -.697E+02 0.437E+02 0.257E+02 0.768E+02 -.474E+02 -.269E+02 -.708E+01 0.370E+01 0.118E+01 0.980E-03 -.104E-02 0.101E-03 0.697E+02 0.437E+02 -.257E+02 -.768E+02 -.474E+02 0.269E+02 0.708E+01 0.370E+01 -.118E+01 -.980E-03 -.104E-02 -.101E-03 0.697E+02 -.437E+02 -.257E+02 -.768E+02 0.474E+02 0.269E+02 0.708E+01 -.370E+01 -.118E+01 -.980E-03 0.104E-02 -.101E-03 -.697E+02 -.437E+02 0.257E+02 0.768E+02 0.474E+02 -.269E+02 -.708E+01 -.370E+01 0.118E+01 0.980E-03 0.104E-02 0.101E-03 0.303E+02 0.464E+02 -.192E+02 -.346E+02 -.509E+02 0.243E+02 0.434E+01 0.444E+01 -.516E+01 -.111E-03 -.112E-03 -.501E-04 -.303E+02 0.464E+02 0.192E+02 0.346E+02 -.509E+02 -.243E+02 -.434E+01 0.444E+01 0.516E+01 0.111E-03 -.112E-03 0.500E-04 -.303E+02 -.464E+02 0.192E+02 0.346E+02 0.509E+02 -.243E+02 -.434E+01 -.444E+01 0.516E+01 0.111E-03 0.112E-03 0.501E-04 0.303E+02 -.464E+02 -.192E+02 -.346E+02 0.509E+02 0.243E+02 0.434E+01 -.444E+01 -.516E+01 -.111E-03 0.112E-03 -.500E-04 -.591E+01 0.816E+02 -.313E+01 0.693E+01 -.895E+02 0.253E+01 -.101E+01 0.777E+01 0.601E+00 0.107E-03 -.103E-03 0.238E-03 0.591E+01 0.816E+02 0.313E+01 -.693E+01 -.895E+02 -.253E+01 0.101E+01 0.777E+01 -.601E+00 -.107E-03 -.103E-03 -.238E-03 0.591E+01 -.816E+02 0.313E+01 -.693E+01 0.895E+02 -.253E+01 0.101E+01 -.777E+01 -.601E+00 -.107E-03 0.103E-03 -.238E-03 -.591E+01 -.816E+02 -.313E+01 0.693E+01 0.895E+02 0.253E+01 -.101E+01 -.777E+01 0.601E+00 0.107E-03 0.103E-03 0.238E-03 0.432E+02 -.910E+01 0.183E+02 -.498E+02 0.106E+02 -.221E+02 0.662E+01 -.154E+01 0.379E+01 0.205E-03 -.207E-03 0.502E-04 -.432E+02 -.910E+01 -.183E+02 0.498E+02 0.106E+02 0.221E+02 -.662E+01 -.154E+01 -.379E+01 -.205E-03 -.207E-03 -.501E-04 -.432E+02 0.910E+01 -.183E+02 0.498E+02 -.106E+02 0.221E+02 -.662E+01 0.154E+01 -.379E+01 -.205E-03 0.207E-03 -.502E-04 0.432E+02 0.910E+01 0.183E+02 -.498E+02 -.106E+02 -.221E+02 0.662E+01 0.154E+01 0.379E+01 0.205E-03 0.207E-03 0.501E-04 -.599E+02 -.463E-06 0.203E+02 0.669E+02 0.144E-13 -.232E+02 -.694E+01 0.000E+00 0.293E+01 0.834E-04 -.158E-07 0.350E-03 0.599E+02 0.463E-06 -.203E+02 -.669E+02 -.159E-13 0.232E+02 0.694E+01 0.000E+00 -.293E+01 -.834E-04 0.158E-07 -.350E-03 0.554E+01 0.323E-06 -.790E+02 -.541E+01 -.347E-12 0.871E+02 -.152E+00 -.847E-21 -.810E+01 0.265E-03 -.282E-07 0.182E-03 -.554E+01 -.323E-06 0.790E+02 0.541E+01 0.335E-12 -.871E+02 0.152E+00 0.847E-21 0.810E+01 -.265E-03 0.282E-07 -.182E-03 ----------------------------------------------------------------------------------------------- -.467E-10 -.795E-10 -.275E-09 0.377E-12 0.105E-12 0.000E+00 -.329E-13 0.160E-13 -.124E-13 -.155E-11 -.227E-10 0.274E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.21970 0.00000 3.96037 -0.001671 0.000000 -0.005873 5.42934 0.00000 5.40405 0.001671 0.000000 0.005873 3.02554 0.00000 8.75240 -0.028608 0.000000 0.000378 15.62351 0.00000 0.61202 0.028608 0.000000 -0.000378 22.53710 5.06816 7.92597 0.017485 0.009903 -0.021783 15.56894 5.06816 1.41907 -0.017485 0.009903 0.021783 5.84044 3.16456 1.42876 -0.017485 -0.009903 0.021783 12.80860 3.16456 7.93566 0.017485 -0.009903 -0.021783 9.32452 0.00000 4.68221 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.46027 4.11636 4.68705 0.000000 0.000000 -0.000000 14.18877 4.11636 4.67737 0.000000 0.000000 -0.000000 19.23632 4.11243 2.31167 0.030930 -0.073142 -0.000004 18.86973 4.11243 7.03337 -0.030930 -0.073142 0.000004 9.14123 4.12029 7.04306 -0.030930 0.073142 0.000004 9.50782 4.12029 2.32136 0.030930 0.073142 -0.000004 20.94471 5.50625 4.82564 0.019740 -0.008528 -0.050446 17.16134 5.50625 4.51940 -0.019740 -0.008528 0.050446 7.43284 2.72647 4.52909 -0.019740 0.008528 0.050446 11.21621 2.72647 4.83533 0.019740 0.008528 -0.050446 16.71571 2.72130 9.21597 0.026422 -0.070025 -0.036638 21.39034 2.72130 0.12907 -0.026422 -0.070025 0.036638 11.66184 5.51142 0.13876 -0.026422 0.070025 0.036638 6.98721 5.51142 9.22566 0.026422 0.070025 -0.036638 3.83362 0.00000 2.59210 0.028315 0.000000 -0.042387 14.81542 0.00000 6.77232 -0.028315 0.000000 0.042387 2.08376 0.00000 5.74421 0.052192 0.000000 -0.009056 16.56528 0.00000 3.62021 -0.052192 0.000000 0.009056 22.79908 6.44612 1.29176 0.015197 -0.012224 0.015443 15.30697 6.44612 8.05329 -0.015197 -0.012224 -0.015443 5.57847 1.78660 8.06298 -0.015197 0.012224 -0.015443 13.07058 1.78660 1.30144 0.015197 0.012224 0.015443 20.11886 3.79402 8.60656 -0.015975 0.067798 -0.018177 17.98719 3.79402 0.73848 0.015975 0.067798 0.018177 8.25869 4.43870 0.74817 0.015975 -0.067798 0.018177 10.39036 4.43870 8.61625 -0.015975 -0.067798 -0.018177 20.52768 4.45487 3.88900 -0.009979 -0.039914 -0.037664 17.57836 4.45487 5.45604 0.009979 -0.039914 0.037664 7.84986 3.77785 5.46573 0.009979 0.039914 0.037664 10.79918 3.77785 3.89869 -0.009979 0.039914 -0.037664 20.37481 5.25581 6.17108 0.048463 -0.065869 0.101074 17.73123 5.25581 3.17397 -0.048463 -0.065869 -0.101074 8.00274 2.97691 3.18365 -0.048463 0.065869 -0.101074 10.64631 2.97691 6.18077 0.048463 0.065869 0.101074 20.51699 6.85338 4.34665 0.010013 -0.022688 -0.020080 17.58905 6.85338 4.99839 -0.010013 -0.022688 0.020080 7.86055 1.37934 5.00808 -0.010013 0.022688 0.020080 10.78849 1.37934 4.35634 0.010013 0.022688 -0.020080 20.06892 1.39653 9.03532 0.029067 0.038708 0.017007 18.03713 1.39653 0.30972 -0.029067 0.038708 -0.017007 8.30863 6.83619 0.31941 -0.029067 -0.038708 -0.017007 10.34042 6.83619 9.04501 0.029067 -0.038708 0.017007 20.85557 2.98211 1.50894 -0.001748 0.104449 -0.064070 17.25047 2.98211 7.83610 0.001748 0.104449 0.064070 7.52197 5.25061 7.84579 0.001748 -0.104449 0.064070 11.12708 5.25061 1.51863 -0.001748 -0.104449 -0.064070 22.43608 5.54248 4.92962 -0.071563 -0.007098 0.045897 15.66997 5.54248 4.41543 0.071563 -0.007098 -0.045897 5.94147 2.69024 4.42512 0.071563 0.007098 -0.045897 12.70758 2.69024 4.93930 -0.071563 0.007098 0.045897 3.40571 2.68236 0.17195 -0.057794 0.020344 -0.018027 15.24333 2.68236 9.19247 0.057794 0.020344 0.018027 24.97183 5.55036 9.18278 0.057794 -0.020344 0.018027 13.13421 5.55036 0.16226 -0.057794 -0.020344 -0.018027 0.65553 0.00000 2.17532 0.041687 0.000000 -0.069284 17.99351 0.00000 7.18910 -0.041687 0.000000 0.069284 9.62313 0.00000 6.76630 -0.032944 0.000000 -0.000531 9.02592 0.00000 2.59812 0.032944 0.000000 0.000531 3.57544 2.86620 6.13112 0.078645 -0.032035 0.056839 15.07360 2.86620 3.23330 -0.078645 -0.032035 -0.056839 24.80210 5.36652 3.22361 -0.078645 0.032035 -0.056839 13.30394 5.36652 6.12143 0.078645 0.032035 0.056839 19.80518 5.89106 1.49437 0.090787 0.117355 0.080288 18.30086 5.89106 7.85067 -0.090787 0.117355 -0.080288 8.57236 2.34166 7.86036 -0.090787 -0.117355 -0.080288 10.07668 2.34166 1.50406 0.090787 -0.117355 0.080288 19.29336 2.27985 6.21810 0.042220 -0.023586 0.004426 18.81269 2.27985 3.12694 -0.042220 -0.023586 -0.004426 9.08419 5.95287 3.13663 -0.042220 0.023586 -0.004426 9.56486 5.95287 6.22779 0.042220 0.023586 0.004426 3.53399 3.07144 3.20218 -0.006069 -0.029419 -0.013868 15.11505 3.07144 6.16224 0.006069 -0.029419 0.013868 24.84355 5.16128 6.15255 0.006069 0.029419 0.013868 13.26249 5.16128 3.19249 -0.006069 0.029419 -0.013868 11.96733 0.00000 7.89485 0.005317 0.000000 -0.009229 6.68172 0.00000 1.46957 -0.005317 0.000000 0.009229 1.64169 0.00000 2.29198 0.019553 0.000000 -0.029784 17.00735 0.00000 7.07244 -0.019553 0.000000 0.029784 0.29182 0.00000 3.08264 0.080504 0.000000 0.056340 18.35722 0.00000 6.28178 -0.080504 0.000000 -0.056340 10.54073 0.00000 7.18222 0.199045 0.000000 -0.016672 8.10832 0.00000 2.18220 -0.199045 0.000000 0.016672 9.00356 0.00000 7.51766 0.016847 0.000000 -0.006958 9.64548 0.00000 1.84676 -0.016847 0.000000 0.006958 4.24098 2.51759 6.80286 -0.034634 0.066222 -0.034189 14.40807 2.51759 2.56156 0.034634 0.066222 0.034189 24.13657 5.71513 2.55187 0.034634 -0.066222 0.034189 13.96948 5.71513 6.79317 -0.034634 -0.066222 -0.034189 3.04834 2.07793 5.86774 -0.081911 -0.015956 -0.043508 15.60071 2.07793 3.49668 0.081911 -0.015956 0.043508 25.32921 6.15478 3.48699 0.081911 0.015956 0.043508 12.77683 6.15478 5.85805 -0.081911 0.015956 -0.043508 20.78675 6.00672 1.39097 0.031164 -0.038118 -0.069148 17.31929 6.00672 7.95407 -0.031164 -0.038118 0.069148 7.59079 2.22599 7.96376 -0.031164 0.038118 0.069148 11.05825 2.22599 1.40066 0.031164 0.038118 -0.069148 19.55810 6.48587 2.23645 0.002548 -0.063839 -0.025704 18.54794 6.48587 7.10860 -0.002548 -0.063839 0.025704 8.81945 1.74684 7.11828 -0.002548 0.063839 0.025704 9.82960 1.74684 2.24614 0.002548 0.063839 -0.025704 20.15254 1.82118 6.09542 -0.046345 -0.002648 -0.031467 17.95351 1.82118 3.24962 0.046345 -0.002648 0.031467 8.22501 6.41153 3.25931 0.046345 0.002648 0.031467 10.42404 6.41153 6.10511 -0.046345 0.002648 -0.031467 18.78609 1.72022 6.84773 0.094092 -0.029500 0.003241 19.31995 1.72022 2.49731 -0.094092 -0.029500 -0.003241 9.59146 6.51250 2.50700 -0.094092 0.029500 -0.003241 9.05759 6.51250 6.85742 0.094092 0.029500 0.003241 3.65226 2.09545 3.12122 0.031110 -0.037973 0.005281 14.99678 2.09545 6.24320 -0.031110 -0.037973 -0.005281 24.72528 6.13727 6.23351 -0.031110 0.037973 -0.005281 13.38076 6.13727 3.11153 0.031110 0.037973 0.005281 22.14621 3.25218 2.69624 0.017026 0.025259 0.007032 15.95983 3.25218 6.64880 -0.017026 0.025259 -0.007032 6.23133 4.98054 6.65849 -0.017026 -0.025259 -0.007032 12.41771 4.98054 2.70593 0.017026 -0.025259 0.007032 12.89264 0.00000 7.53446 -0.008209 0.000000 0.017514 5.75640 0.00000 1.82996 0.008209 0.000000 -0.017514 12.01406 0.00000 8.87609 -0.012675 0.000000 -0.023051 6.63499 0.00000 0.48833 0.012675 0.000000 0.023051 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1277029056 eV energy without entropy= -688.1277029056 energy(sigma->0) = -688.12770291 d Force = 0.9359022E-02[ 0.830E-02, 0.104E-01] d Energy = 0.9709247E-02-0.350E-03 d Force =-0.5261673E+01[-0.525E+01,-0.527E+01] d Ewald =-0.6074282E+01 0.813E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009709 1 .order -0.009710 -0.010848 -0.008572 (g-gl).g = 0.660E-01 g.g = 0.478E-01 gl.gl = 0.896E-01 g(Force) = 0.454E-01 g(Stress)= 0.246E-02 ortho =-0.174E-02 gamma = 0.73612 trial = 0.23297 opt step = 0.93189 (harmonic = 1.11036) maximal distance =0.02526799 next E = -688.143845 (d E = -0.02585) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1877593E-03 (-0.1588924E+01) number of electron 560.0000002 magnetization augmentation part 35.1683013 magnetization free energy = -0.675840809103E+03 energy without entropy= -0.675840809103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2125043E-01 (-0.3328232E-01) number of electron 560.0000002 magnetization augmentation part 35.1509179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0736 1.0736 free energy = -0.675862059538E+03 energy without entropy= -0.675862059538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4524077E-02 (-0.8839869E-03) number of electron 560.0000002 magnetization augmentation part 35.1484741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5273 1.0434 2.0113 free energy = -0.675857535461E+03 energy without entropy= -0.675857535461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1076522E-02 (-0.5301277E-03) number of electron 560.0000002 magnetization augmentation part 35.1522670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4298 2.2831 1.0032 1.0032 free energy = -0.675856458938E+03 energy without entropy= -0.675856458938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2294491E-04 (-0.7182509E-04) number of electron 560.0000002 magnetization augmentation part 35.1514525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3894 2.4140 0.8620 1.1408 1.1408 free energy = -0.675856481883E+03 energy without entropy= -0.675856481883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2745408E-05 (-0.1383299E-04) number of electron 560.0000002 magnetization augmentation part 35.1513965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 2.3101 1.2848 1.2848 1.0279 1.0279 free energy = -0.675856479138E+03 energy without entropy= -0.675856479138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.6006099E-05 (-0.2637114E-05) number of electron 560.0000002 magnetization augmentation part 35.1513965 magnetization free energy = -0.675856473132E+03 energy without entropy= -0.675856473132E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2528 2 -35.2528 3 -35.0003 4 -35.0003 5 -34.9131 6 -34.9131 7 -34.9131 8 -34.9131 9 -39.1173 10 -39.4244 11 -38.9156 12 -38.9156 13 -38.7512 14 -38.7512 15 -38.7512 16 -38.7512 17 -94.9077 18 -94.9077 19 -94.9077 20 -94.9077 21 -94.7378 22 -94.7378 23 -94.7378 24 -94.7378 25 -93.7828 26 -93.7828 27 -93.4597 28 -93.4597 29 -93.2494 30 -93.2494 31 -93.2494 32 -93.2494 33 -74.2688 34 -74.2688 35 -74.2688 36 -74.2688 37 -74.3794 38 -74.3794 39 -74.3794 40 -74.3794 41 -74.4326 42 -74.4326 43 -74.4326 44 -74.4326 45 -74.5368 46 -74.5368 47 -74.5368 48 -74.5368 49 -74.4216 50 -74.4216 51 -74.4216 52 -74.4216 53 -74.4363 54 -74.4363 55 -74.4363 56 -74.4363 57 -74.5190 58 -74.5190 59 -74.5190 60 -74.5190 61 -74.0744 62 -74.0744 63 -74.0744 64 -74.0744 65 -75.8830 66 -75.8830 67 -75.5032 68 -75.5032 69 -75.1483 70 -75.1483 71 -75.1483 72 -75.1483 73 -74.7156 74 -74.7156 75 -74.7156 76 -74.7156 77 -74.9658 78 -74.9658 79 -74.9658 80 -74.9658 81 -74.9877 82 -74.9877 83 -74.9877 84 -74.9877 85 -75.1852 86 -75.1852 87 -38.9994 88 -38.9994 89 -39.7340 90 -39.7340 91 -38.2749 92 -38.2749 93 -39.6387 94 -39.6387 95 -38.1945 96 -38.1944 97 -38.1945 98 -38.1944 99 -38.7742 100 -38.7742 101 -38.7742 102 -38.7742 103 -38.0047 104 -38.0048 105 -38.0047 106 -38.0048 107 -38.5617 108 -38.5617 109 -38.5617 110 -38.5617 111 -38.6106 112 -38.6106 113 -38.6106 114 -38.6106 115 -38.6764 116 -38.6764 117 -38.6764 118 -38.6764 119 -38.5733 120 -38.5733 121 -38.5733 122 -38.5733 123 -38.1891 124 -38.1892 125 -38.1891 126 -38.1892 127 -38.6364 128 -38.6364 129 -38.7941 130 -38.7941 E-fermi : -0.1495 XC(G=0): -8.6127 alpha+bet : -7.8344 Fermi energy: -0.1495013853 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9794 2.00000 2 -27.9793 2.00000 3 -27.7400 2.00000 4 -27.7399 2.00000 5 -27.6488 2.00000 6 -27.6488 2.00000 7 -27.6417 2.00000 8 -27.6416 2.00000 9 -23.4061 2.00000 10 -23.3951 2.00000 11 -23.3399 2.00000 12 -23.3360 2.00000 13 -23.1410 2.00000 14 -23.1334 2.00000 15 -23.0807 2.00000 16 -23.0744 2.00000 17 -20.6105 2.00000 18 -20.6021 2.00000 19 -20.3730 2.00000 20 -20.3572 2.00000 21 -19.8468 2.00000 22 -19.8434 2.00000 23 -19.7594 2.00000 24 -19.7479 2.00000 25 -19.7359 2.00000 26 -19.7288 2.00000 27 -19.7224 2.00000 28 -19.7209 2.00000 29 -19.7020 2.00000 30 -19.6789 2.00000 31 -19.6571 2.00000 32 -19.6220 2.00000 33 -19.6180 2.00000 34 -19.6061 2.00000 35 -19.5080 2.00000 36 -19.5077 2.00000 37 -19.4013 2.00000 38 -19.3928 2.00000 39 -19.2285 2.00000 40 -19.1887 2.00000 41 -19.1685 2.00000 42 -19.1536 2.00000 43 -19.1153 2.00000 44 -19.0895 2.00000 45 -19.0891 2.00000 46 -19.0837 2.00000 47 -19.0760 2.00000 48 -19.0689 2.00000 49 -19.0621 2.00000 50 -19.0251 2.00000 51 -19.0196 2.00000 52 -18.9525 2.00000 53 -18.9339 2.00000 54 -18.9186 2.00000 55 -18.9163 2.00000 56 -18.8871 2.00000 57 -18.8830 2.00000 58 -18.8793 2.00000 59 -18.8369 2.00000 60 -18.8218 2.00000 61 -18.7859 2.00000 62 -18.7738 2.00000 63 -13.4144 2.00000 64 -13.4134 2.00000 65 -13.0088 2.00000 66 -13.0054 2.00000 67 -12.9894 2.00000 68 -12.9875 2.00000 69 -12.8641 2.00000 70 -12.8639 2.00000 71 -11.5080 2.00000 72 -11.5079 2.00000 73 -11.4869 2.00000 74 -11.4842 2.00000 75 -11.4499 2.00000 76 -11.4496 2.00000 77 -11.2750 2.00000 78 -11.2718 2.00000 79 -11.2560 2.00000 80 -11.2510 2.00000 81 -11.2479 2.00000 82 -11.2428 2.00000 83 -11.2334 2.00000 84 -11.2300 2.00000 85 -11.1920 2.00000 86 -11.1906 2.00000 87 -11.1603 2.00000 88 -11.1576 2.00000 89 -11.1475 2.00000 90 -11.1470 2.00000 91 -11.1446 2.00000 92 -11.1393 2.00000 93 -11.1295 2.00000 94 -11.1289 2.00000 95 -9.4682 2.00000 96 -9.2722 2.00000 97 -9.2386 2.00000 98 -9.1445 2.00000 99 -9.0396 2.00000 100 -8.8622 2.00000 101 -8.8286 2.00000 102 -8.7108 2.00000 103 -8.4167 2.00000 104 -8.3965 2.00000 105 -8.2930 2.00000 106 -8.2623 2.00000 107 -7.7937 2.00000 108 -7.7795 2.00000 109 -7.7697 2.00000 110 -7.7062 2.00000 111 -7.6215 2.00000 112 -7.6171 2.00000 113 -7.5612 2.00000 114 -7.5410 2.00000 115 -7.5015 2.00000 116 -7.5005 2.00000 117 -7.4810 2.00000 118 -7.4733 2.00000 119 -7.4604 2.00000 120 -7.3943 2.00000 121 -7.3481 2.00000 122 -7.3074 2.00000 123 -7.2860 2.00000 124 -7.2042 2.00000 125 -7.0113 2.00000 126 -6.9713 2.00000 127 -6.9135 2.00000 128 -6.9127 2.00000 129 -6.7676 2.00000 130 -6.7179 2.00000 131 -6.6032 2.00000 132 -6.5909 2.00000 133 -6.5882 2.00000 134 -6.5486 2.00000 135 -6.5329 2.00000 136 -6.4286 2.00000 137 -6.4036 2.00000 138 -6.3561 2.00000 139 -6.2706 2.00000 140 -6.2422 2.00000 141 -6.2198 2.00000 142 -6.1817 2.00000 143 -6.1394 2.00000 144 -6.1317 2.00000 145 -6.0054 2.00000 146 -5.9805 2.00000 147 -5.8204 2.00000 148 -5.7633 2.00000 149 -5.5924 2.00000 150 -5.5916 2.00000 151 -5.3734 2.00000 152 -5.3490 2.00000 153 -5.3351 2.00000 154 -5.2889 2.00000 155 -4.9987 2.00000 156 -4.9249 2.00000 157 -4.9099 2.00000 158 -4.7310 2.00000 159 -4.6771 2.00000 160 -4.6175 2.00000 161 -4.5680 2.00000 162 -4.4900 2.00000 163 -4.4814 2.00000 164 -4.3881 2.00000 165 -4.2883 2.00000 166 -4.2662 2.00000 167 -4.1982 2.00000 168 -4.1203 2.00000 169 -3.9684 2.00000 170 -3.8440 2.00000 171 -3.6616 2.00000 172 -3.6356 2.00000 173 -3.5544 2.00000 174 -3.5378 2.00000 175 -3.5217 2.00000 176 -3.4913 2.00000 177 -3.4807 2.00000 178 -3.4076 2.00000 179 -3.3999 2.00000 180 -3.3650 2.00000 181 -3.3283 2.00000 182 -3.2818 2.00000 183 -3.2739 2.00000 184 -3.2580 2.00000 185 -3.2550 2.00000 186 -3.2154 2.00000 187 -3.1706 2.00000 188 -3.1351 2.00000 189 -3.1324 2.00000 190 -3.0605 2.00000 191 -3.0236 2.00000 192 -3.0116 2.00000 193 -3.0101 2.00000 194 -2.9931 2.00000 195 -2.9480 2.00000 196 -2.8855 2.00000 197 -2.8758 2.00000 198 -2.8619 2.00000 199 -2.8364 2.00000 200 -2.8025 2.00000 201 -2.7868 2.00000 202 -2.6884 2.00000 203 -2.6316 2.00000 204 -2.6240 2.00000 205 -2.5978 2.00000 206 -2.5676 2.00000 207 -2.5600 2.00000 208 -2.5147 2.00000 209 -2.4561 2.00000 210 -2.4475 2.00000 211 -2.4209 2.00000 212 -2.3391 2.00000 213 -2.3334 2.00000 214 -2.3196 2.00000 215 -2.3177 2.00000 216 -2.3124 2.00000 217 -2.2744 2.00000 218 -2.2132 2.00000 219 -2.0991 2.00000 220 -2.0942 2.00000 221 -2.0896 2.00000 222 -2.0290 2.00000 223 -1.9831 2.00000 224 -1.8219 2.00000 225 -1.8120 2.00000 226 -1.8110 2.00000 227 -1.8041 2.00000 228 -1.7331 2.00000 229 -1.6831 2.00000 230 -1.6667 2.00000 231 -1.6354 2.00000 232 -1.6001 2.00000 233 -1.5977 2.00000 234 -1.5845 2.00000 235 -1.5411 2.00000 236 -1.4894 2.00000 237 -1.4858 2.00000 238 -1.4651 2.00000 239 -1.3745 2.00000 240 -1.3643 2.00000 241 -1.3576 2.00000 242 -1.3397 2.00000 243 -1.2740 2.00000 244 -1.2443 2.00000 245 -1.2388 2.00000 246 -1.1647 2.00000 247 -1.1484 2.00000 248 -1.1453 2.00000 249 -1.0958 2.00000 250 -1.0825 2.00000 251 -1.0596 2.00000 252 -1.0402 2.00000 253 -1.0307 2.00000 254 -1.0181 2.00000 255 -0.9860 2.00000 256 -0.9680 2.00000 257 -0.9383 2.00000 258 -0.9284 2.00000 259 -0.9120 2.00000 260 -0.9105 2.00000 261 -0.9014 2.00000 262 -0.8992 2.00000 263 -0.8584 2.00000 264 -0.8423 2.00000 265 -0.8011 2.00000 266 -0.7952 2.00000 267 -0.7949 2.00000 268 -0.7603 2.00000 269 -0.7458 2.00000 270 -0.7406 2.00000 271 -0.7354 2.00000 272 -0.7243 2.00000 273 -0.6930 2.00000 274 -0.6803 2.00000 275 -0.6051 2.00000 276 -0.5835 2.00000 277 -0.5822 2.00000 278 -0.5755 2.00000 279 -0.5213 2.00000 280 -0.4929 2.00000 281 4.5052 0.00000 282 5.4365 0.00000 283 5.7620 0.00000 284 6.1623 0.00000 285 6.2491 0.00000 286 6.4220 0.00000 287 6.5425 0.00000 288 6.5930 0.00000 289 6.6003 0.00000 290 6.6785 0.00000 291 6.9650 0.00000 292 7.0176 0.00000 293 7.0388 0.00000 294 7.1487 0.00000 295 7.2288 0.00000 296 7.2885 0.00000 297 7.3658 0.00000 298 7.4040 0.00000 299 7.5066 0.00000 300 7.5599 0.00000 301 7.6141 0.00000 302 7.6549 0.00000 303 7.6750 0.00000 304 7.7448 0.00000 305 7.7493 0.00000 306 7.8026 0.00000 307 7.8976 0.00000 308 7.9033 0.00000 309 7.9083 0.00000 310 7.9323 0.00000 311 7.9748 0.00000 312 8.0616 0.00000 313 8.0641 0.00000 314 8.0782 0.00000 315 8.1315 0.00000 316 8.1841 0.00000 317 8.1942 0.00000 318 8.2265 0.00000 319 8.2275 0.00000 320 8.2330 0.00000 321 8.2406 0.00000 322 8.2654 0.00000 323 8.3679 0.00000 324 8.4048 0.00000 325 8.4248 0.00000 326 8.4441 0.00000 327 8.4721 0.00000 328 8.4842 0.00000 329 8.4847 0.00000 330 8.6266 0.00000 331 8.6836 0.00000 332 8.6851 0.00000 333 8.6935 0.00000 334 8.7036 0.00000 335 8.7810 0.00000 336 8.7863 0.00000 337 8.8376 0.00000 338 8.8507 0.00000 339 8.8756 0.00000 340 8.9031 0.00000 341 8.9196 0.00000 342 8.9288 0.00000 343 8.9751 0.00000 344 8.9866 0.00000 345 9.0475 0.00000 346 9.0503 0.00000 347 9.0577 0.00000 348 9.1235 0.00000 349 9.1655 0.00000 350 9.1866 0.00000 351 9.2063 0.00000 352 9.2402 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9794 2.00000 2 -27.9793 2.00000 3 -27.7400 2.00000 4 -27.7399 2.00000 5 -27.6488 2.00000 6 -27.6488 2.00000 7 -27.6417 2.00000 8 -27.6416 2.00000 9 -23.4052 2.00000 10 -23.3961 2.00000 11 -23.3408 2.00000 12 -23.3350 2.00000 13 -23.1416 2.00000 14 -23.1328 2.00000 15 -23.0800 2.00000 16 -23.0750 2.00000 17 -20.6105 2.00000 18 -20.6021 2.00000 19 -20.3731 2.00000 20 -20.3574 2.00000 21 -19.8451 2.00000 22 -19.8450 2.00000 23 -19.7552 2.00000 24 -19.7509 2.00000 25 -19.7401 2.00000 26 -19.7339 2.00000 27 -19.7203 2.00000 28 -19.7175 2.00000 29 -19.6965 2.00000 30 -19.6739 2.00000 31 -19.6543 2.00000 32 -19.6469 2.00000 33 -19.6123 2.00000 34 -19.5991 2.00000 35 -19.5075 2.00000 36 -19.5055 2.00000 37 -19.4007 2.00000 38 -19.3943 2.00000 39 -19.2277 2.00000 40 -19.1942 2.00000 41 -19.1708 2.00000 42 -19.1487 2.00000 43 -19.1126 2.00000 44 -19.0890 2.00000 45 -19.0882 2.00000 46 -19.0817 2.00000 47 -19.0769 2.00000 48 -19.0726 2.00000 49 -19.0600 2.00000 50 -19.0251 2.00000 51 -19.0218 2.00000 52 -18.9526 2.00000 53 -18.9337 2.00000 54 -18.9199 2.00000 55 -18.9154 2.00000 56 -18.8851 2.00000 57 -18.8845 2.00000 58 -18.8792 2.00000 59 -18.8355 2.00000 60 -18.8227 2.00000 61 -18.7869 2.00000 62 -18.7732 2.00000 63 -13.4140 2.00000 64 -13.4138 2.00000 65 -13.0079 2.00000 66 -13.0065 2.00000 67 -12.9888 2.00000 68 -12.9880 2.00000 69 -12.8645 2.00000 70 -12.8633 2.00000 71 -11.5083 2.00000 72 -11.5078 2.00000 73 -11.4861 2.00000 74 -11.4850 2.00000 75 -11.4498 2.00000 76 -11.4496 2.00000 77 -11.2734 2.00000 78 -11.2732 2.00000 79 -11.2562 2.00000 80 -11.2560 2.00000 81 -11.2422 2.00000 82 -11.2416 2.00000 83 -11.2335 2.00000 84 -11.2328 2.00000 85 -11.1912 2.00000 86 -11.1910 2.00000 87 -11.1591 2.00000 88 -11.1590 2.00000 89 -11.1479 2.00000 90 -11.1472 2.00000 91 -11.1422 2.00000 92 -11.1418 2.00000 93 -11.1291 2.00000 94 -11.1290 2.00000 95 -9.4382 2.00000 96 -9.3523 2.00000 97 -9.2039 2.00000 98 -9.1165 2.00000 99 -9.0093 2.00000 100 -8.9280 2.00000 101 -8.7870 2.00000 102 -8.7347 2.00000 103 -8.4168 2.00000 104 -8.3973 2.00000 105 -8.2908 2.00000 106 -8.2600 2.00000 107 -7.7906 2.00000 108 -7.7781 2.00000 109 -7.7716 2.00000 110 -7.7119 2.00000 111 -7.6182 2.00000 112 -7.6048 2.00000 113 -7.5652 2.00000 114 -7.5338 2.00000 115 -7.5088 2.00000 116 -7.4928 2.00000 117 -7.4823 2.00000 118 -7.4583 2.00000 119 -7.4360 2.00000 120 -7.4172 2.00000 121 -7.3634 2.00000 122 -7.3112 2.00000 123 -7.2875 2.00000 124 -7.2080 2.00000 125 -7.0195 2.00000 126 -6.9804 2.00000 127 -6.9419 2.00000 128 -6.9361 2.00000 129 -6.6891 2.00000 130 -6.6774 2.00000 131 -6.6513 2.00000 132 -6.6409 2.00000 133 -6.5421 2.00000 134 -6.5377 2.00000 135 -6.4977 2.00000 136 -6.4340 2.00000 137 -6.4193 2.00000 138 -6.3971 2.00000 139 -6.2593 2.00000 140 -6.2486 2.00000 141 -6.2173 2.00000 142 -6.1834 2.00000 143 -6.1336 2.00000 144 -6.1335 2.00000 145 -6.0144 2.00000 146 -5.9702 2.00000 147 -5.8097 2.00000 148 -5.7745 2.00000 149 -5.5901 2.00000 150 -5.5836 2.00000 151 -5.3739 2.00000 152 -5.3509 2.00000 153 -5.3433 2.00000 154 -5.2909 2.00000 155 -4.9641 2.00000 156 -4.9592 2.00000 157 -4.8482 2.00000 158 -4.7904 2.00000 159 -4.6914 2.00000 160 -4.5885 2.00000 161 -4.5516 2.00000 162 -4.5193 2.00000 163 -4.4867 2.00000 164 -4.3639 2.00000 165 -4.3062 2.00000 166 -4.2774 2.00000 167 -4.1826 2.00000 168 -4.1297 2.00000 169 -3.9764 2.00000 170 -3.8471 2.00000 171 -3.6478 2.00000 172 -3.6138 2.00000 173 -3.5594 2.00000 174 -3.5584 2.00000 175 -3.5311 2.00000 176 -3.4993 2.00000 177 -3.4528 2.00000 178 -3.4334 2.00000 179 -3.4040 2.00000 180 -3.4006 2.00000 181 -3.3071 2.00000 182 -3.2869 2.00000 183 -3.2470 2.00000 184 -3.2457 2.00000 185 -3.2081 2.00000 186 -3.1934 2.00000 187 -3.1847 2.00000 188 -3.1645 2.00000 189 -3.1162 2.00000 190 -3.1155 2.00000 191 -3.0319 2.00000 192 -3.0226 2.00000 193 -2.9886 2.00000 194 -2.9720 2.00000 195 -2.9409 2.00000 196 -2.9188 2.00000 197 -2.9037 2.00000 198 -2.8744 2.00000 199 -2.8376 2.00000 200 -2.7920 2.00000 201 -2.7288 2.00000 202 -2.7241 2.00000 203 -2.6193 2.00000 204 -2.6188 2.00000 205 -2.5834 2.00000 206 -2.5764 2.00000 207 -2.5383 2.00000 208 -2.5193 2.00000 209 -2.4588 2.00000 210 -2.4277 2.00000 211 -2.3734 2.00000 212 -2.3589 2.00000 213 -2.3403 2.00000 214 -2.3335 2.00000 215 -2.3234 2.00000 216 -2.2939 2.00000 217 -2.2652 2.00000 218 -2.2547 2.00000 219 -2.0990 2.00000 220 -2.0936 2.00000 221 -2.0782 2.00000 222 -2.0569 2.00000 223 -1.9503 2.00000 224 -1.8403 2.00000 225 -1.8345 2.00000 226 -1.7981 2.00000 227 -1.7769 2.00000 228 -1.7673 2.00000 229 -1.6591 2.00000 230 -1.6515 2.00000 231 -1.6432 2.00000 232 -1.6250 2.00000 233 -1.6056 2.00000 234 -1.5585 2.00000 235 -1.5206 2.00000 236 -1.5161 2.00000 237 -1.4854 2.00000 238 -1.4808 2.00000 239 -1.3717 2.00000 240 -1.3658 2.00000 241 -1.3523 2.00000 242 -1.3413 2.00000 243 -1.2835 2.00000 244 -1.2715 2.00000 245 -1.2223 2.00000 246 -1.1638 2.00000 247 -1.1394 2.00000 248 -1.1378 2.00000 249 -1.0818 2.00000 250 -1.0653 2.00000 251 -1.0652 2.00000 252 -1.0517 2.00000 253 -1.0322 2.00000 254 -1.0283 2.00000 255 -0.9876 2.00000 256 -0.9766 2.00000 257 -0.9442 2.00000 258 -0.9250 2.00000 259 -0.9194 2.00000 260 -0.9103 2.00000 261 -0.9020 2.00000 262 -0.8773 2.00000 263 -0.8398 2.00000 264 -0.8222 2.00000 265 -0.8130 2.00000 266 -0.8001 2.00000 267 -0.7812 2.00000 268 -0.7779 2.00000 269 -0.7598 2.00000 270 -0.7544 2.00000 271 -0.7199 2.00000 272 -0.7173 2.00000 273 -0.6995 2.00000 274 -0.6923 2.00000 275 -0.6312 2.00000 276 -0.5889 2.00000 277 -0.5793 2.00000 278 -0.5362 2.00000 279 -0.5247 2.00000 280 -0.5080 2.00000 281 4.8524 0.00000 282 4.9475 0.00000 283 5.8528 0.00000 284 6.0274 0.00000 285 6.2963 0.00000 286 6.3444 0.00000 287 6.4793 0.00000 288 6.6132 0.00000 289 6.6711 0.00000 290 6.8929 0.00000 291 6.9335 0.00000 292 7.0002 0.00000 293 7.1617 0.00000 294 7.1925 0.00000 295 7.2798 0.00000 296 7.2920 0.00000 297 7.3374 0.00000 298 7.4741 0.00000 299 7.5198 0.00000 300 7.5497 0.00000 301 7.5659 0.00000 302 7.6234 0.00000 303 7.6772 0.00000 304 7.7426 0.00000 305 7.7554 0.00000 306 7.7686 0.00000 307 7.8222 0.00000 308 7.8836 0.00000 309 7.9455 0.00000 310 7.9486 0.00000 311 7.9789 0.00000 312 8.0142 0.00000 313 8.0234 0.00000 314 8.0997 0.00000 315 8.1136 0.00000 316 8.1427 0.00000 317 8.1580 0.00000 318 8.1820 0.00000 319 8.2100 0.00000 320 8.2101 0.00000 321 8.2845 0.00000 322 8.2868 0.00000 323 8.3744 0.00000 324 8.4242 0.00000 325 8.4439 0.00000 326 8.4771 0.00000 327 8.4976 0.00000 328 8.5499 0.00000 329 8.5795 0.00000 330 8.5830 0.00000 331 8.6224 0.00000 332 8.6653 0.00000 333 8.6845 0.00000 334 8.7373 0.00000 335 8.7393 0.00000 336 8.7729 0.00000 337 8.8144 0.00000 338 8.8252 0.00000 339 8.8469 0.00000 340 8.8662 0.00000 341 8.8927 0.00000 342 8.9306 0.00000 343 8.9394 0.00000 344 9.0155 0.00000 345 9.0602 0.00000 346 9.0826 0.00000 347 9.0908 0.00000 348 9.1322 0.00000 349 9.1822 0.00000 350 9.2026 0.00000 351 9.2413 0.00000 352 9.2587 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9794 2.00000 2 -27.9794 2.00000 3 -27.7400 2.00000 4 -27.7399 2.00000 5 -27.6488 2.00000 6 -27.6488 2.00000 7 -27.6417 2.00000 8 -27.6416 2.00000 9 -23.4044 2.00000 10 -23.3969 2.00000 11 -23.3419 2.00000 12 -23.3341 2.00000 13 -23.1422 2.00000 14 -23.1322 2.00000 15 -23.0795 2.00000 16 -23.0757 2.00000 17 -20.6106 2.00000 18 -20.6021 2.00000 19 -20.3730 2.00000 20 -20.3574 2.00000 21 -19.8451 2.00000 22 -19.8451 2.00000 23 -19.7534 2.00000 24 -19.7492 2.00000 25 -19.7405 2.00000 26 -19.7388 2.00000 27 -19.7230 2.00000 28 -19.7217 2.00000 29 -19.6867 2.00000 30 -19.6664 2.00000 31 -19.6576 2.00000 32 -19.6518 2.00000 33 -19.6192 2.00000 34 -19.5920 2.00000 35 -19.5084 2.00000 36 -19.5068 2.00000 37 -19.3995 2.00000 38 -19.3946 2.00000 39 -19.2263 2.00000 40 -19.1988 2.00000 41 -19.1749 2.00000 42 -19.1426 2.00000 43 -19.1129 2.00000 44 -19.0893 2.00000 45 -19.0866 2.00000 46 -19.0822 2.00000 47 -19.0742 2.00000 48 -19.0733 2.00000 49 -19.0582 2.00000 50 -19.0268 2.00000 51 -19.0246 2.00000 52 -18.9530 2.00000 53 -18.9339 2.00000 54 -18.9211 2.00000 55 -18.9131 2.00000 56 -18.8863 2.00000 57 -18.8837 2.00000 58 -18.8792 2.00000 59 -18.8341 2.00000 60 -18.8237 2.00000 61 -18.7880 2.00000 62 -18.7726 2.00000 63 -13.4145 2.00000 64 -13.4132 2.00000 65 -13.0094 2.00000 66 -13.0051 2.00000 67 -12.9894 2.00000 68 -12.9871 2.00000 69 -12.8650 2.00000 70 -12.8627 2.00000 71 -11.5087 2.00000 72 -11.5076 2.00000 73 -11.4858 2.00000 74 -11.4852 2.00000 75 -11.4497 2.00000 76 -11.4497 2.00000 77 -11.2747 2.00000 78 -11.2718 2.00000 79 -11.2554 2.00000 80 -11.2516 2.00000 81 -11.2494 2.00000 82 -11.2424 2.00000 83 -11.2329 2.00000 84 -11.2307 2.00000 85 -11.1918 2.00000 86 -11.1915 2.00000 87 -11.1605 2.00000 88 -11.1572 2.00000 89 -11.1484 2.00000 90 -11.1465 2.00000 91 -11.1453 2.00000 92 -11.1385 2.00000 93 -11.1295 2.00000 94 -11.1290 2.00000 95 -9.4726 2.00000 96 -9.2569 2.00000 97 -9.2154 2.00000 98 -9.1049 2.00000 99 -9.0730 2.00000 100 -8.9165 2.00000 101 -8.8844 2.00000 102 -8.6348 2.00000 103 -8.4169 2.00000 104 -8.4022 2.00000 105 -8.2922 2.00000 106 -8.2601 2.00000 107 -7.7889 2.00000 108 -7.7812 2.00000 109 -7.7689 2.00000 110 -7.7171 2.00000 111 -7.6313 2.00000 112 -7.5614 2.00000 113 -7.5514 2.00000 114 -7.5447 2.00000 115 -7.5331 2.00000 116 -7.4900 2.00000 117 -7.4735 2.00000 118 -7.4734 2.00000 119 -7.4244 2.00000 120 -7.4123 2.00000 121 -7.3748 2.00000 122 -7.3334 2.00000 123 -7.3066 2.00000 124 -7.2046 2.00000 125 -7.0145 2.00000 126 -6.9463 2.00000 127 -6.9459 2.00000 128 -6.9032 2.00000 129 -6.7737 2.00000 130 -6.7302 2.00000 131 -6.6040 2.00000 132 -6.5855 2.00000 133 -6.5621 2.00000 134 -6.4981 2.00000 135 -6.4946 2.00000 136 -6.4339 2.00000 137 -6.4329 2.00000 138 -6.4116 2.00000 139 -6.2851 2.00000 140 -6.2281 2.00000 141 -6.2183 2.00000 142 -6.1738 2.00000 143 -6.1458 2.00000 144 -6.1258 2.00000 145 -6.0267 2.00000 146 -5.9556 2.00000 147 -5.8005 2.00000 148 -5.7858 2.00000 149 -5.5890 2.00000 150 -5.5754 2.00000 151 -5.4017 2.00000 152 -5.3744 2.00000 153 -5.2972 2.00000 154 -5.2907 2.00000 155 -4.9840 2.00000 156 -4.9402 2.00000 157 -4.8194 2.00000 158 -4.7686 2.00000 159 -4.7535 2.00000 160 -4.5883 2.00000 161 -4.5539 2.00000 162 -4.5270 2.00000 163 -4.4666 2.00000 164 -4.3542 2.00000 165 -4.3183 2.00000 166 -4.2868 2.00000 167 -4.1966 2.00000 168 -4.1120 2.00000 169 -3.9825 2.00000 170 -3.8346 2.00000 171 -3.6578 2.00000 172 -3.6380 2.00000 173 -3.5860 2.00000 174 -3.5365 2.00000 175 -3.5299 2.00000 176 -3.4858 2.00000 177 -3.4478 2.00000 178 -3.4459 2.00000 179 -3.4257 2.00000 180 -3.3788 2.00000 181 -3.3022 2.00000 182 -3.2929 2.00000 183 -3.2636 2.00000 184 -3.2419 2.00000 185 -3.2326 2.00000 186 -3.1725 2.00000 187 -3.1626 2.00000 188 -3.1369 2.00000 189 -3.1306 2.00000 190 -3.1120 2.00000 191 -3.0285 2.00000 192 -3.0103 2.00000 193 -2.9862 2.00000 194 -2.9517 2.00000 195 -2.9455 2.00000 196 -2.9173 2.00000 197 -2.9073 2.00000 198 -2.8925 2.00000 199 -2.8039 2.00000 200 -2.7979 2.00000 201 -2.7368 2.00000 202 -2.6602 2.00000 203 -2.6303 2.00000 204 -2.6277 2.00000 205 -2.6060 2.00000 206 -2.5846 2.00000 207 -2.5802 2.00000 208 -2.4922 2.00000 209 -2.4522 2.00000 210 -2.4268 2.00000 211 -2.4058 2.00000 212 -2.3784 2.00000 213 -2.3475 2.00000 214 -2.3093 2.00000 215 -2.3022 2.00000 216 -2.2896 2.00000 217 -2.2760 2.00000 218 -2.2460 2.00000 219 -2.1053 2.00000 220 -2.0969 2.00000 221 -2.0928 2.00000 222 -2.0187 2.00000 223 -1.9886 2.00000 224 -1.8518 2.00000 225 -1.8238 2.00000 226 -1.8163 2.00000 227 -1.7595 2.00000 228 -1.7555 2.00000 229 -1.6803 2.00000 230 -1.6576 2.00000 231 -1.6289 2.00000 232 -1.6064 2.00000 233 -1.5865 2.00000 234 -1.5547 2.00000 235 -1.5380 2.00000 236 -1.5319 2.00000 237 -1.4837 2.00000 238 -1.4700 2.00000 239 -1.3752 2.00000 240 -1.3704 2.00000 241 -1.3548 2.00000 242 -1.3389 2.00000 243 -1.3360 2.00000 244 -1.2616 2.00000 245 -1.2285 2.00000 246 -1.1608 2.00000 247 -1.1248 2.00000 248 -1.1108 2.00000 249 -1.0680 2.00000 250 -1.0669 2.00000 251 -1.0641 2.00000 252 -1.0584 2.00000 253 -1.0451 2.00000 254 -1.0354 2.00000 255 -0.9918 2.00000 256 -0.9354 2.00000 257 -0.9345 2.00000 258 -0.9289 2.00000 259 -0.9267 2.00000 260 -0.9206 2.00000 261 -0.8720 2.00000 262 -0.8529 2.00000 263 -0.8513 2.00000 264 -0.8509 2.00000 265 -0.8288 2.00000 266 -0.7995 2.00000 267 -0.7958 2.00000 268 -0.7909 2.00000 269 -0.7665 2.00000 270 -0.7490 2.00000 271 -0.7208 2.00000 272 -0.7157 2.00000 273 -0.6936 2.00000 274 -0.6883 2.00000 275 -0.6266 2.00000 276 -0.6124 2.00000 277 -0.5738 2.00000 278 -0.5485 2.00000 279 -0.5098 2.00000 280 -0.4974 2.00000 281 5.0052 0.00000 282 5.1657 0.00000 283 5.2460 0.00000 284 6.0284 0.00000 285 6.2479 0.00000 286 6.4254 0.00000 287 6.5679 0.00000 288 6.6138 0.00000 289 6.7522 0.00000 290 6.7771 0.00000 291 7.0090 0.00000 292 7.0580 0.00000 293 7.1628 0.00000 294 7.2133 0.00000 295 7.2905 0.00000 296 7.3963 0.00000 297 7.4784 0.00000 298 7.4787 0.00000 299 7.4895 0.00000 300 7.5184 0.00000 301 7.5466 0.00000 302 7.6601 0.00000 303 7.6735 0.00000 304 7.7562 0.00000 305 7.7587 0.00000 306 7.7967 0.00000 307 7.8135 0.00000 308 7.8616 0.00000 309 7.8625 0.00000 310 7.9134 0.00000 311 7.9476 0.00000 312 7.9854 0.00000 313 8.0296 0.00000 314 8.0564 0.00000 315 8.0873 0.00000 316 8.1645 0.00000 317 8.2232 0.00000 318 8.2253 0.00000 319 8.2259 0.00000 320 8.2498 0.00000 321 8.2904 0.00000 322 8.3397 0.00000 323 8.3447 0.00000 324 8.4061 0.00000 325 8.4156 0.00000 326 8.4558 0.00000 327 8.4727 0.00000 328 8.5191 0.00000 329 8.5522 0.00000 330 8.5835 0.00000 331 8.5901 0.00000 332 8.6463 0.00000 333 8.7170 0.00000 334 8.7303 0.00000 335 8.7378 0.00000 336 8.7666 0.00000 337 8.7713 0.00000 338 8.7864 0.00000 339 8.7916 0.00000 340 8.9096 0.00000 341 8.9166 0.00000 342 8.9299 0.00000 343 8.9690 0.00000 344 8.9899 0.00000 345 9.0205 0.00000 346 9.0447 0.00000 347 9.0701 0.00000 348 9.1674 0.00000 349 9.1932 0.00000 350 9.2157 0.00000 351 9.2519 0.00000 352 9.2870 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9794 2.00000 2 -27.9793 2.00000 3 -27.7400 2.00000 4 -27.7399 2.00000 5 -27.6488 2.00000 6 -27.6488 2.00000 7 -27.6417 2.00000 8 -27.6416 2.00000 9 -23.4058 2.00000 10 -23.3948 2.00000 11 -23.3397 2.00000 12 -23.3358 2.00000 13 -23.1412 2.00000 14 -23.1336 2.00000 15 -23.0808 2.00000 16 -23.0744 2.00000 17 -20.6071 2.00000 18 -20.6054 2.00000 19 -20.3685 2.00000 20 -20.3620 2.00000 21 -19.8494 2.00000 22 -19.8431 2.00000 23 -19.7842 2.00000 24 -19.7478 2.00000 25 -19.7352 2.00000 26 -19.7221 2.00000 27 -19.7211 2.00000 28 -19.7054 2.00000 29 -19.6870 2.00000 30 -19.6765 2.00000 31 -19.6676 2.00000 32 -19.6168 2.00000 33 -19.6139 2.00000 34 -19.6129 2.00000 35 -19.5426 2.00000 36 -19.4699 2.00000 37 -19.4220 2.00000 38 -19.3699 2.00000 39 -19.2259 2.00000 40 -19.1882 2.00000 41 -19.1686 2.00000 42 -19.1551 2.00000 43 -19.1120 2.00000 44 -19.0926 2.00000 45 -19.0878 2.00000 46 -19.0877 2.00000 47 -19.0756 2.00000 48 -19.0688 2.00000 49 -19.0641 2.00000 50 -19.0268 2.00000 51 -19.0202 2.00000 52 -18.9537 2.00000 53 -18.9335 2.00000 54 -18.9218 2.00000 55 -18.9165 2.00000 56 -18.8863 2.00000 57 -18.8857 2.00000 58 -18.8794 2.00000 59 -18.8366 2.00000 60 -18.8211 2.00000 61 -18.7854 2.00000 62 -18.7734 2.00000 63 -13.4178 2.00000 64 -13.4176 2.00000 65 -13.0086 2.00000 66 -13.0049 2.00000 67 -12.9821 2.00000 68 -12.9819 2.00000 69 -12.8648 2.00000 70 -12.8628 2.00000 71 -11.5098 2.00000 72 -11.5087 2.00000 73 -11.4867 2.00000 74 -11.4850 2.00000 75 -11.4546 2.00000 76 -11.4542 2.00000 77 -11.2723 2.00000 78 -11.2687 2.00000 79 -11.2557 2.00000 80 -11.2511 2.00000 81 -11.2481 2.00000 82 -11.2426 2.00000 83 -11.2345 2.00000 84 -11.2312 2.00000 85 -11.1918 2.00000 86 -11.1905 2.00000 87 -11.1603 2.00000 88 -11.1575 2.00000 89 -11.1487 2.00000 90 -11.1473 2.00000 91 -11.1436 2.00000 92 -11.1396 2.00000 93 -11.1295 2.00000 94 -11.1282 2.00000 95 -9.3818 2.00000 96 -9.2462 2.00000 97 -9.1630 2.00000 98 -9.1487 2.00000 99 -8.9933 2.00000 100 -8.9683 2.00000 101 -8.9343 2.00000 102 -8.8129 2.00000 103 -8.4093 2.00000 104 -8.4054 2.00000 105 -8.2859 2.00000 106 -8.2766 2.00000 107 -7.7722 2.00000 108 -7.7720 2.00000 109 -7.7630 2.00000 110 -7.7575 2.00000 111 -7.6223 2.00000 112 -7.5975 2.00000 113 -7.5431 2.00000 114 -7.5276 2.00000 115 -7.5148 2.00000 116 -7.4899 2.00000 117 -7.4813 2.00000 118 -7.4541 2.00000 119 -7.4504 2.00000 120 -7.4032 2.00000 121 -7.3551 2.00000 122 -7.3137 2.00000 123 -7.2808 2.00000 124 -7.2116 2.00000 125 -7.0123 2.00000 126 -7.0022 2.00000 127 -6.8827 2.00000 128 -6.8422 2.00000 129 -6.7293 2.00000 130 -6.7277 2.00000 131 -6.6212 2.00000 132 -6.5902 2.00000 133 -6.5674 2.00000 134 -6.4971 2.00000 135 -6.4789 2.00000 136 -6.4206 2.00000 137 -6.3682 2.00000 138 -6.3473 2.00000 139 -6.3277 2.00000 140 -6.3169 2.00000 141 -6.2908 2.00000 142 -6.1802 2.00000 143 -6.1571 2.00000 144 -6.1519 2.00000 145 -5.9884 2.00000 146 -5.9854 2.00000 147 -5.8228 2.00000 148 -5.7506 2.00000 149 -5.6063 2.00000 150 -5.5918 2.00000 151 -5.3826 2.00000 152 -5.3106 2.00000 153 -5.2956 2.00000 154 -5.2850 2.00000 155 -5.0238 2.00000 156 -4.9494 2.00000 157 -4.8647 2.00000 158 -4.7483 2.00000 159 -4.6887 2.00000 160 -4.6546 2.00000 161 -4.5200 2.00000 162 -4.5024 2.00000 163 -4.4679 2.00000 164 -4.3406 2.00000 165 -4.3240 2.00000 166 -4.2663 2.00000 167 -4.2162 2.00000 168 -4.1074 2.00000 169 -3.9468 2.00000 170 -3.9240 2.00000 171 -3.6621 2.00000 172 -3.6041 2.00000 173 -3.5777 2.00000 174 -3.5712 2.00000 175 -3.5295 2.00000 176 -3.4793 2.00000 177 -3.4474 2.00000 178 -3.4198 2.00000 179 -3.4192 2.00000 180 -3.3941 2.00000 181 -3.2596 2.00000 182 -3.2417 2.00000 183 -3.2319 2.00000 184 -3.2008 2.00000 185 -3.1866 2.00000 186 -3.1804 2.00000 187 -3.1557 2.00000 188 -3.1257 2.00000 189 -3.1156 2.00000 190 -3.1035 2.00000 191 -3.0924 2.00000 192 -3.0256 2.00000 193 -3.0253 2.00000 194 -2.9832 2.00000 195 -2.9557 2.00000 196 -2.8941 2.00000 197 -2.8620 2.00000 198 -2.8598 2.00000 199 -2.8487 2.00000 200 -2.7912 2.00000 201 -2.7349 2.00000 202 -2.7108 2.00000 203 -2.6673 2.00000 204 -2.6611 2.00000 205 -2.6609 2.00000 206 -2.5983 2.00000 207 -2.5605 2.00000 208 -2.5600 2.00000 209 -2.4725 2.00000 210 -2.4543 2.00000 211 -2.4264 2.00000 212 -2.4065 2.00000 213 -2.3203 2.00000 214 -2.2937 2.00000 215 -2.2602 2.00000 216 -2.2547 2.00000 217 -2.2437 2.00000 218 -2.2009 2.00000 219 -2.1047 2.00000 220 -2.0626 2.00000 221 -2.0434 2.00000 222 -2.0155 2.00000 223 -1.8488 2.00000 224 -1.8339 2.00000 225 -1.8271 2.00000 226 -1.8168 2.00000 227 -1.8135 2.00000 228 -1.7199 2.00000 229 -1.7085 2.00000 230 -1.6709 2.00000 231 -1.6516 2.00000 232 -1.6123 2.00000 233 -1.6109 2.00000 234 -1.6079 2.00000 235 -1.5791 2.00000 236 -1.5754 2.00000 237 -1.5219 2.00000 238 -1.4825 2.00000 239 -1.3836 2.00000 240 -1.3437 2.00000 241 -1.3426 2.00000 242 -1.3409 2.00000 243 -1.2567 2.00000 244 -1.2385 2.00000 245 -1.1917 2.00000 246 -1.1561 2.00000 247 -1.1430 2.00000 248 -1.1379 2.00000 249 -1.1133 2.00000 250 -1.0742 2.00000 251 -1.0683 2.00000 252 -1.0524 2.00000 253 -1.0245 2.00000 254 -0.9930 2.00000 255 -0.9893 2.00000 256 -0.9786 2.00000 257 -0.9586 2.00000 258 -0.9321 2.00000 259 -0.9272 2.00000 260 -0.9243 2.00000 261 -0.9116 2.00000 262 -0.8471 2.00000 263 -0.8439 2.00000 264 -0.8319 2.00000 265 -0.8283 2.00000 266 -0.8273 2.00000 267 -0.7984 2.00000 268 -0.7971 2.00000 269 -0.7681 2.00000 270 -0.7655 2.00000 271 -0.7635 2.00000 272 -0.7308 2.00000 273 -0.7108 2.00000 274 -0.6607 2.00000 275 -0.6094 2.00000 276 -0.5836 2.00000 277 -0.5788 2.00000 278 -0.5702 2.00000 279 -0.5168 2.00000 280 -0.4879 2.00000 281 5.0745 0.00000 282 5.1652 0.00000 283 5.9116 0.00000 284 6.0294 0.00000 285 6.0747 0.00000 286 6.1467 0.00000 287 6.5695 0.00000 288 6.6253 0.00000 289 6.7190 0.00000 290 6.8693 0.00000 291 6.9083 0.00000 292 6.9887 0.00000 293 7.0144 0.00000 294 7.0539 0.00000 295 7.2453 0.00000 296 7.2891 0.00000 297 7.3217 0.00000 298 7.4461 0.00000 299 7.4831 0.00000 300 7.4928 0.00000 301 7.5297 0.00000 302 7.5869 0.00000 303 7.6351 0.00000 304 7.7165 0.00000 305 7.7171 0.00000 306 7.7285 0.00000 307 7.8529 0.00000 308 7.8830 0.00000 309 7.9457 0.00000 310 7.9669 0.00000 311 7.9913 0.00000 312 8.0335 0.00000 313 8.0466 0.00000 314 8.0619 0.00000 315 8.0942 0.00000 316 8.1031 0.00000 317 8.1158 0.00000 318 8.1866 0.00000 319 8.2346 0.00000 320 8.3087 0.00000 321 8.3226 0.00000 322 8.3458 0.00000 323 8.3965 0.00000 324 8.4482 0.00000 325 8.4999 0.00000 326 8.5170 0.00000 327 8.5247 0.00000 328 8.5284 0.00000 329 8.5667 0.00000 330 8.6535 0.00000 331 8.6583 0.00000 332 8.6762 0.00000 333 8.7082 0.00000 334 8.7257 0.00000 335 8.8162 0.00000 336 8.8292 0.00000 337 8.8390 0.00000 338 8.8553 0.00000 339 8.8996 0.00000 340 8.9157 0.00000 341 8.9479 0.00000 342 8.9671 0.00000 343 8.9913 0.00000 344 9.0511 0.00000 345 9.0663 0.00000 346 9.0930 0.00000 347 9.1329 0.00000 348 9.1505 0.00000 349 9.1844 0.00000 350 9.1873 0.00000 351 9.2621 0.00000 352 9.2885 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9794 2.00000 2 -27.9794 2.00000 3 -27.7400 2.00000 4 -27.7399 2.00000 5 -27.6488 2.00000 6 -27.6488 2.00000 7 -27.6417 2.00000 8 -27.6417 2.00000 9 -23.4050 2.00000 10 -23.3957 2.00000 11 -23.3407 2.00000 12 -23.3349 2.00000 13 -23.1419 2.00000 14 -23.1330 2.00000 15 -23.0802 2.00000 16 -23.0751 2.00000 17 -20.6073 2.00000 18 -20.6056 2.00000 19 -20.3686 2.00000 20 -20.3621 2.00000 21 -19.8489 2.00000 22 -19.8464 2.00000 23 -19.7737 2.00000 24 -19.7499 2.00000 25 -19.7393 2.00000 26 -19.7244 2.00000 27 -19.7201 2.00000 28 -19.7072 2.00000 29 -19.6931 2.00000 30 -19.6778 2.00000 31 -19.6539 2.00000 32 -19.6314 2.00000 33 -19.6134 2.00000 34 -19.6073 2.00000 35 -19.5390 2.00000 36 -19.4704 2.00000 37 -19.4232 2.00000 38 -19.3691 2.00000 39 -19.2254 2.00000 40 -19.1938 2.00000 41 -19.1711 2.00000 42 -19.1499 2.00000 43 -19.1111 2.00000 44 -19.0924 2.00000 45 -19.0897 2.00000 46 -19.0824 2.00000 47 -19.0776 2.00000 48 -19.0694 2.00000 49 -19.0613 2.00000 50 -19.0290 2.00000 51 -19.0229 2.00000 52 -18.9533 2.00000 53 -18.9333 2.00000 54 -18.9212 2.00000 55 -18.9172 2.00000 56 -18.8865 2.00000 57 -18.8859 2.00000 58 -18.8789 2.00000 59 -18.8354 2.00000 60 -18.8225 2.00000 61 -18.7863 2.00000 62 -18.7729 2.00000 63 -13.4179 2.00000 64 -13.4174 2.00000 65 -13.0069 2.00000 66 -13.0068 2.00000 67 -12.9823 2.00000 68 -12.9815 2.00000 69 -12.8638 2.00000 70 -12.8635 2.00000 71 -11.5096 2.00000 72 -11.5091 2.00000 73 -11.4864 2.00000 74 -11.4853 2.00000 75 -11.4546 2.00000 76 -11.4542 2.00000 77 -11.2705 2.00000 78 -11.2705 2.00000 79 -11.2557 2.00000 80 -11.2552 2.00000 81 -11.2427 2.00000 82 -11.2420 2.00000 83 -11.2348 2.00000 84 -11.2339 2.00000 85 -11.1911 2.00000 86 -11.1909 2.00000 87 -11.1592 2.00000 88 -11.1590 2.00000 89 -11.1481 2.00000 90 -11.1478 2.00000 91 -11.1419 2.00000 92 -11.1417 2.00000 93 -11.1288 2.00000 94 -11.1286 2.00000 95 -9.3859 2.00000 96 -9.2272 2.00000 97 -9.1663 2.00000 98 -9.1483 2.00000 99 -8.9937 2.00000 100 -8.9728 2.00000 101 -8.9502 2.00000 102 -8.8039 2.00000 103 -8.4096 2.00000 104 -8.4061 2.00000 105 -8.2854 2.00000 106 -8.2747 2.00000 107 -7.7732 2.00000 108 -7.7715 2.00000 109 -7.7705 2.00000 110 -7.7444 2.00000 111 -7.6219 2.00000 112 -7.6080 2.00000 113 -7.5470 2.00000 114 -7.5273 2.00000 115 -7.5202 2.00000 116 -7.4745 2.00000 117 -7.4697 2.00000 118 -7.4629 2.00000 119 -7.4230 2.00000 120 -7.4224 2.00000 121 -7.3621 2.00000 122 -7.3134 2.00000 123 -7.2967 2.00000 124 -7.1972 2.00000 125 -7.0605 2.00000 126 -6.9845 2.00000 127 -6.8740 2.00000 128 -6.8506 2.00000 129 -6.7139 2.00000 130 -6.6667 2.00000 131 -6.6421 2.00000 132 -6.6374 2.00000 133 -6.5288 2.00000 134 -6.5213 2.00000 135 -6.4888 2.00000 136 -6.4291 2.00000 137 -6.3528 2.00000 138 -6.3524 2.00000 139 -6.3491 2.00000 140 -6.3020 2.00000 141 -6.2545 2.00000 142 -6.1827 2.00000 143 -6.1757 2.00000 144 -6.1564 2.00000 145 -6.0047 2.00000 146 -5.9689 2.00000 147 -5.8004 2.00000 148 -5.7711 2.00000 149 -5.6054 2.00000 150 -5.5729 2.00000 151 -5.3817 2.00000 152 -5.3268 2.00000 153 -5.3053 2.00000 154 -5.2838 2.00000 155 -4.9904 2.00000 156 -4.9895 2.00000 157 -4.8266 2.00000 158 -4.7794 2.00000 159 -4.7050 2.00000 160 -4.5995 2.00000 161 -4.5314 2.00000 162 -4.5163 2.00000 163 -4.4798 2.00000 164 -4.3507 2.00000 165 -4.3127 2.00000 166 -4.2780 2.00000 167 -4.2151 2.00000 168 -4.1105 2.00000 169 -3.9376 2.00000 170 -3.9262 2.00000 171 -3.6654 2.00000 172 -3.6243 2.00000 173 -3.5964 2.00000 174 -3.5220 2.00000 175 -3.5165 2.00000 176 -3.4987 2.00000 177 -3.4474 2.00000 178 -3.4224 2.00000 179 -3.4180 2.00000 180 -3.3988 2.00000 181 -3.2618 2.00000 182 -3.2298 2.00000 183 -3.2157 2.00000 184 -3.2123 2.00000 185 -3.1699 2.00000 186 -3.1674 2.00000 187 -3.1457 2.00000 188 -3.1341 2.00000 189 -3.1226 2.00000 190 -3.1091 2.00000 191 -3.1081 2.00000 192 -3.0571 2.00000 193 -3.0516 2.00000 194 -2.9312 2.00000 195 -2.9099 2.00000 196 -2.9075 2.00000 197 -2.8716 2.00000 198 -2.8523 2.00000 199 -2.8166 2.00000 200 -2.7933 2.00000 201 -2.7346 2.00000 202 -2.7330 2.00000 203 -2.7068 2.00000 204 -2.6857 2.00000 205 -2.6354 2.00000 206 -2.6223 2.00000 207 -2.5719 2.00000 208 -2.5669 2.00000 209 -2.4429 2.00000 210 -2.4226 2.00000 211 -2.4177 2.00000 212 -2.3631 2.00000 213 -2.3280 2.00000 214 -2.3189 2.00000 215 -2.2824 2.00000 216 -2.2540 2.00000 217 -2.2326 2.00000 218 -2.2269 2.00000 219 -2.1030 2.00000 220 -2.0731 2.00000 221 -2.0357 2.00000 222 -2.0132 2.00000 223 -1.8475 2.00000 224 -1.8412 2.00000 225 -1.8328 2.00000 226 -1.8302 2.00000 227 -1.8077 2.00000 228 -1.7215 2.00000 229 -1.7082 2.00000 230 -1.6761 2.00000 231 -1.6384 2.00000 232 -1.6146 2.00000 233 -1.6126 2.00000 234 -1.5952 2.00000 235 -1.5748 2.00000 236 -1.5746 2.00000 237 -1.5080 2.00000 238 -1.5039 2.00000 239 -1.3663 2.00000 240 -1.3615 2.00000 241 -1.3532 2.00000 242 -1.3366 2.00000 243 -1.2555 2.00000 244 -1.2505 2.00000 245 -1.2167 2.00000 246 -1.1552 2.00000 247 -1.1231 2.00000 248 -1.1141 2.00000 249 -1.0907 2.00000 250 -1.0805 2.00000 251 -1.0784 2.00000 252 -1.0562 2.00000 253 -1.0388 2.00000 254 -1.0228 2.00000 255 -0.9687 2.00000 256 -0.9571 2.00000 257 -0.9498 2.00000 258 -0.9430 2.00000 259 -0.9202 2.00000 260 -0.9107 2.00000 261 -0.8995 2.00000 262 -0.8664 2.00000 263 -0.8478 2.00000 264 -0.8351 2.00000 265 -0.8310 2.00000 266 -0.8189 2.00000 267 -0.8019 2.00000 268 -0.7915 2.00000 269 -0.7715 2.00000 270 -0.7535 2.00000 271 -0.7497 2.00000 272 -0.7464 2.00000 273 -0.7028 2.00000 274 -0.6942 2.00000 275 -0.6337 2.00000 276 -0.5900 2.00000 277 -0.5701 2.00000 278 -0.5333 2.00000 279 -0.5163 2.00000 280 -0.5068 2.00000 281 5.2127 0.00000 282 5.3108 0.00000 283 5.6426 0.00000 284 5.6895 0.00000 285 6.2733 0.00000 286 6.3326 0.00000 287 6.3878 0.00000 288 6.4789 0.00000 289 6.7439 0.00000 290 6.8082 0.00000 291 6.8917 0.00000 292 7.0823 0.00000 293 7.1159 0.00000 294 7.2318 0.00000 295 7.2591 0.00000 296 7.3134 0.00000 297 7.3176 0.00000 298 7.3977 0.00000 299 7.4462 0.00000 300 7.5443 0.00000 301 7.5446 0.00000 302 7.5561 0.00000 303 7.6699 0.00000 304 7.7447 0.00000 305 7.7851 0.00000 306 7.7913 0.00000 307 7.8644 0.00000 308 7.9187 0.00000 309 7.9366 0.00000 310 7.9424 0.00000 311 7.9789 0.00000 312 8.0228 0.00000 313 8.0400 0.00000 314 8.0740 0.00000 315 8.0941 0.00000 316 8.1159 0.00000 317 8.1268 0.00000 318 8.1706 0.00000 319 8.2101 0.00000 320 8.2316 0.00000 321 8.2628 0.00000 322 8.2901 0.00000 323 8.3502 0.00000 324 8.4522 0.00000 325 8.4578 0.00000 326 8.4611 0.00000 327 8.5088 0.00000 328 8.5451 0.00000 329 8.6029 0.00000 330 8.6167 0.00000 331 8.6780 0.00000 332 8.6990 0.00000 333 8.7302 0.00000 334 8.7639 0.00000 335 8.7712 0.00000 336 8.7931 0.00000 337 8.7997 0.00000 338 8.8505 0.00000 339 8.8790 0.00000 340 8.8998 0.00000 341 8.9961 0.00000 342 9.0077 0.00000 343 9.0382 0.00000 344 9.0492 0.00000 345 9.0680 0.00000 346 9.0976 0.00000 347 9.1505 0.00000 348 9.1595 0.00000 349 9.1744 0.00000 350 9.2231 0.00000 351 9.2719 0.00000 352 9.2789 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9794 2.00000 2 -27.9794 2.00000 3 -27.7400 2.00000 4 -27.7399 2.00000 5 -27.6488 2.00000 6 -27.6488 2.00000 7 -27.6417 2.00000 8 -27.6416 2.00000 9 -23.4041 2.00000 10 -23.3966 2.00000 11 -23.3417 2.00000 12 -23.3340 2.00000 13 -23.1425 2.00000 14 -23.1324 2.00000 15 -23.0796 2.00000 16 -23.0758 2.00000 17 -20.6072 2.00000 18 -20.6055 2.00000 19 -20.3686 2.00000 20 -20.3621 2.00000 21 -19.8514 2.00000 22 -19.8456 2.00000 23 -19.7571 2.00000 24 -19.7533 2.00000 25 -19.7475 2.00000 26 -19.7241 2.00000 27 -19.7229 2.00000 28 -19.7077 2.00000 29 -19.7038 2.00000 30 -19.6734 2.00000 31 -19.6441 2.00000 32 -19.6355 2.00000 33 -19.6140 2.00000 34 -19.6035 2.00000 35 -19.5421 2.00000 36 -19.4719 2.00000 37 -19.4232 2.00000 38 -19.3669 2.00000 39 -19.2244 2.00000 40 -19.1981 2.00000 41 -19.1756 2.00000 42 -19.1438 2.00000 43 -19.1116 2.00000 44 -19.0911 2.00000 45 -19.0904 2.00000 46 -19.0804 2.00000 47 -19.0766 2.00000 48 -19.0692 2.00000 49 -19.0606 2.00000 50 -19.0288 2.00000 51 -19.0257 2.00000 52 -18.9540 2.00000 53 -18.9335 2.00000 54 -18.9215 2.00000 55 -18.9179 2.00000 56 -18.8867 2.00000 57 -18.8851 2.00000 58 -18.8786 2.00000 59 -18.8335 2.00000 60 -18.8238 2.00000 61 -18.7872 2.00000 62 -18.7723 2.00000 63 -13.4183 2.00000 64 -13.4170 2.00000 65 -13.0080 2.00000 66 -13.0058 2.00000 67 -12.9832 2.00000 68 -12.9803 2.00000 69 -12.8649 2.00000 70 -12.8623 2.00000 71 -11.5095 2.00000 72 -11.5094 2.00000 73 -11.4877 2.00000 74 -11.4839 2.00000 75 -11.4545 2.00000 76 -11.4543 2.00000 77 -11.2721 2.00000 78 -11.2687 2.00000 79 -11.2551 2.00000 80 -11.2518 2.00000 81 -11.2494 2.00000 82 -11.2424 2.00000 83 -11.2339 2.00000 84 -11.2321 2.00000 85 -11.1917 2.00000 86 -11.1913 2.00000 87 -11.1606 2.00000 88 -11.1571 2.00000 89 -11.1500 2.00000 90 -11.1464 2.00000 91 -11.1442 2.00000 92 -11.1390 2.00000 93 -11.1295 2.00000 94 -11.1279 2.00000 95 -9.3890 2.00000 96 -9.2154 2.00000 97 -9.1499 2.00000 98 -9.1439 2.00000 99 -9.0377 2.00000 100 -8.9858 2.00000 101 -8.9277 2.00000 102 -8.7971 2.00000 103 -8.4109 2.00000 104 -8.4077 2.00000 105 -8.2848 2.00000 106 -8.2734 2.00000 107 -7.7775 2.00000 108 -7.7696 2.00000 109 -7.7657 2.00000 110 -7.7270 2.00000 111 -7.6273 2.00000 112 -7.6123 2.00000 113 -7.5465 2.00000 114 -7.5462 2.00000 115 -7.5266 2.00000 116 -7.4829 2.00000 117 -7.4770 2.00000 118 -7.4331 2.00000 119 -7.4178 2.00000 120 -7.4006 2.00000 121 -7.3900 2.00000 122 -7.3271 2.00000 123 -7.3033 2.00000 124 -7.2011 2.00000 125 -7.0411 2.00000 126 -6.9714 2.00000 127 -6.8453 2.00000 128 -6.8204 2.00000 129 -6.7483 2.00000 130 -6.7455 2.00000 131 -6.6422 2.00000 132 -6.5828 2.00000 133 -6.5615 2.00000 134 -6.5183 2.00000 135 -6.4890 2.00000 136 -6.4231 2.00000 137 -6.3571 2.00000 138 -6.3392 2.00000 139 -6.3391 2.00000 140 -6.2983 2.00000 141 -6.2454 2.00000 142 -6.2188 2.00000 143 -6.1558 2.00000 144 -6.1536 2.00000 145 -6.0257 2.00000 146 -5.9433 2.00000 147 -5.7933 2.00000 148 -5.7855 2.00000 149 -5.6034 2.00000 150 -5.5565 2.00000 151 -5.3817 2.00000 152 -5.3636 2.00000 153 -5.2847 2.00000 154 -5.2790 2.00000 155 -5.0142 2.00000 156 -4.9722 2.00000 157 -4.8363 2.00000 158 -4.7566 2.00000 159 -4.7281 2.00000 160 -4.5589 2.00000 161 -4.5335 2.00000 162 -4.5093 2.00000 163 -4.5082 2.00000 164 -4.3673 2.00000 165 -4.3299 2.00000 166 -4.2636 2.00000 167 -4.2296 2.00000 168 -4.1008 2.00000 169 -3.9275 2.00000 170 -3.9226 2.00000 171 -3.6687 2.00000 172 -3.6621 2.00000 173 -3.5610 2.00000 174 -3.5241 2.00000 175 -3.5158 2.00000 176 -3.4891 2.00000 177 -3.4591 2.00000 178 -3.4291 2.00000 179 -3.4179 2.00000 180 -3.4054 2.00000 181 -3.2307 2.00000 182 -3.2223 2.00000 183 -3.2176 2.00000 184 -3.2122 2.00000 185 -3.1744 2.00000 186 -3.1721 2.00000 187 -3.1333 2.00000 188 -3.1126 2.00000 189 -3.1123 2.00000 190 -3.1069 2.00000 191 -3.0742 2.00000 192 -3.0497 2.00000 193 -3.0400 2.00000 194 -3.0146 2.00000 195 -2.9764 2.00000 196 -2.8952 2.00000 197 -2.8722 2.00000 198 -2.8300 2.00000 199 -2.7997 2.00000 200 -2.7928 2.00000 201 -2.7190 2.00000 202 -2.7083 2.00000 203 -2.6939 2.00000 204 -2.6909 2.00000 205 -2.6722 2.00000 206 -2.5845 2.00000 207 -2.5769 2.00000 208 -2.5640 2.00000 209 -2.4683 2.00000 210 -2.4469 2.00000 211 -2.4224 2.00000 212 -2.3725 2.00000 213 -2.3421 2.00000 214 -2.2929 2.00000 215 -2.2812 2.00000 216 -2.2428 2.00000 217 -2.2381 2.00000 218 -2.2190 2.00000 219 -2.1000 2.00000 220 -2.0662 2.00000 221 -2.0549 2.00000 222 -2.0159 2.00000 223 -1.8569 2.00000 224 -1.8443 2.00000 225 -1.8365 2.00000 226 -1.8317 2.00000 227 -1.8038 2.00000 228 -1.7109 2.00000 229 -1.7088 2.00000 230 -1.6847 2.00000 231 -1.6263 2.00000 232 -1.6247 2.00000 233 -1.5971 2.00000 234 -1.5859 2.00000 235 -1.5785 2.00000 236 -1.5740 2.00000 237 -1.5262 2.00000 238 -1.4853 2.00000 239 -1.3812 2.00000 240 -1.3608 2.00000 241 -1.3591 2.00000 242 -1.3348 2.00000 243 -1.2870 2.00000 244 -1.2726 2.00000 245 -1.1821 2.00000 246 -1.1550 2.00000 247 -1.1106 2.00000 248 -1.1086 2.00000 249 -1.0836 2.00000 250 -1.0737 2.00000 251 -1.0668 2.00000 252 -1.0639 2.00000 253 -1.0523 2.00000 254 -1.0076 2.00000 255 -0.9655 2.00000 256 -0.9539 2.00000 257 -0.9533 2.00000 258 -0.9369 2.00000 259 -0.9318 2.00000 260 -0.9037 2.00000 261 -0.8972 2.00000 262 -0.8564 2.00000 263 -0.8473 2.00000 264 -0.8390 2.00000 265 -0.8290 2.00000 266 -0.8208 2.00000 267 -0.8185 2.00000 268 -0.8174 2.00000 269 -0.7726 2.00000 270 -0.7537 2.00000 271 -0.7417 2.00000 272 -0.7291 2.00000 273 -0.7012 2.00000 274 -0.6923 2.00000 275 -0.6481 2.00000 276 -0.6044 2.00000 277 -0.5630 2.00000 278 -0.5459 2.00000 279 -0.5039 2.00000 280 -0.4967 2.00000 281 5.3016 0.00000 282 5.3432 0.00000 283 5.7087 0.00000 284 5.8114 0.00000 285 5.8766 0.00000 286 6.0906 0.00000 287 6.4385 0.00000 288 6.6001 0.00000 289 6.6097 0.00000 290 6.7911 0.00000 291 7.0580 0.00000 292 7.1062 0.00000 293 7.1592 0.00000 294 7.2481 0.00000 295 7.2488 0.00000 296 7.2767 0.00000 297 7.3918 0.00000 298 7.4234 0.00000 299 7.4674 0.00000 300 7.4973 0.00000 301 7.5933 0.00000 302 7.7055 0.00000 303 7.7370 0.00000 304 7.7592 0.00000 305 7.7693 0.00000 306 7.8464 0.00000 307 7.8786 0.00000 308 7.8905 0.00000 309 7.8913 0.00000 310 7.9650 0.00000 311 7.9886 0.00000 312 8.0318 0.00000 313 8.0465 0.00000 314 8.0480 0.00000 315 8.0735 0.00000 316 8.1344 0.00000 317 8.1500 0.00000 318 8.1647 0.00000 319 8.2022 0.00000 320 8.2146 0.00000 321 8.2519 0.00000 322 8.2812 0.00000 323 8.2816 0.00000 324 8.2937 0.00000 325 8.4164 0.00000 326 8.5209 0.00000 327 8.5245 0.00000 328 8.5992 0.00000 329 8.6082 0.00000 330 8.6235 0.00000 331 8.6676 0.00000 332 8.6733 0.00000 333 8.7157 0.00000 334 8.7363 0.00000 335 8.7514 0.00000 336 8.7736 0.00000 337 8.7854 0.00000 338 8.7864 0.00000 339 8.8472 0.00000 340 8.9810 0.00000 341 8.9839 0.00000 342 9.0025 0.00000 343 9.0468 0.00000 344 9.0742 0.00000 345 9.1079 0.00000 346 9.1303 0.00000 347 9.1413 0.00000 348 9.1744 0.00000 349 9.1787 0.00000 350 9.2017 0.00000 351 9.2993 0.00000 352 9.3198 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.154 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.154 -2.163 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.724 -0.000 -0.000 -16.478 -0.000 -0.000 -0.000 -0.001 -0.000 -16.726 0.002 -0.000 -16.481 0.002 -0.002 -0.003 -0.000 0.002 -16.725 -0.000 0.002 -16.479 0.000 0.000 -16.478 -0.000 -0.000 -16.229 -0.000 -0.000 -0.000 -0.001 -0.000 -16.481 0.002 -0.000 -16.231 0.002 -0.002 -0.003 -0.000 0.002 -16.479 -0.000 0.002 -16.230 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.002 0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.008 -0.050 0.000 0.008 0.051 0.000 0.000 0.001 -0.001 0.000 -0.006 0.228 0.000 0.058 0.081 0.000 -0.052 -0.053 0.000 0.000 0.002 0.001 -0.000 0.000 0.000 3.394 -0.000 0.000 -1.370 0.000 0.000 0.045 0.009 0.000 0.000 0.000 -0.008 0.058 -0.000 3.326 0.069 0.000 -1.331 -0.050 0.000 0.000 0.029 -0.010 -0.011 -0.050 0.081 0.000 0.069 3.328 0.000 -0.050 -1.318 0.000 0.000 -0.031 -0.019 0.006 0.000 0.000 -1.370 0.000 0.000 1.356 0.000 0.000 -0.035 -0.008 0.000 0.000 0.000 0.008 -0.052 0.000 -1.331 -0.050 0.000 1.345 0.030 0.000 0.000 -0.024 0.014 0.010 0.051 -0.053 0.000 -0.050 -1.318 0.000 0.030 1.318 0.000 0.000 0.025 0.017 -0.001 0.000 0.000 0.045 0.000 0.000 -0.035 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.029 -0.031 0.000 -0.024 0.025 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.010 -0.019 0.000 0.014 0.017 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.011 0.006 0.000 0.010 -0.001 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2963847 Edisp (eV): -12.28638 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1148.24769 1148.24769 1148.24769 Ewald -5177.33163 -7794.25869 -7968.59758 0.00000 -0.00000 306.54739 Hartree 5832.44177 4112.70078 4150.71556 -0.00001 0.00000 273.78318 E(xc) -2508.06497 -2513.57703 -2513.56150 0.00015 0.00001 0.58279 Local -8861.14676 -4743.41651 -4598.06032 0.00181 0.00003 -594.22640 n-local -687.07223 -693.96738 -697.92657 -0.01350 -0.00048 -1.14609 augment 153.38433 166.72865 165.03327 -0.00126 -0.00007 1.70935 Kinetic 10110.08477 10330.29897 10328.01474 0.06028 0.00535 12.05432 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.02393 -13.17020 -14.03773 -0.00000 0.00000 0.19741 ------------------------------------------------------------------------------------- Total -2.48097 -0.41372 -0.17245 0.00000 0.00000 -0.49805 in kB -2.64328 -0.44078 -0.18373 0.00000 0.00000 -0.53063 external pressure = -1.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1503.80 direct lattice vectors reciprocal lattice vectors 19.474249920 0.000000000 -0.033313097 0.051357484 -0.060823217 0.004457283 9.737124960 8.220545091 -0.016656548 0.000000000 0.121646435 0.000000000 -0.815378313 0.000000000 9.394911525 0.000182107 0.000000000 0.106456403 length of vectors 19.474278413 12.743203738 9.430228224 0.079730310 0.121646435 0.106456559 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.145E+03 0.895E-05 0.544E+02 0.143E+03 0.820E-11 -.546E+02 0.121E+01 0.000E+00 0.253E+00 0.105E-01 0.293E-07 -.160E-02 0.145E+03 -.895E-05 -.544E+02 -.143E+03 -.808E-11 0.546E+02 -.121E+01 0.000E+00 -.253E+00 -.105E-01 -.293E-07 0.160E-02 -.145E+03 -.645E-05 0.677E+02 0.143E+03 0.482E-11 -.676E+02 0.111E+01 0.000E+00 -.492E-01 0.180E-02 -.224E-08 -.472E-02 0.145E+03 0.645E-05 -.677E+02 -.143E+03 -.337E-11 0.676E+02 -.111E+01 0.000E+00 0.492E-01 -.180E-02 0.224E-08 0.472E-02 -.334E+02 -.791E+02 -.668E+02 0.328E+02 0.785E+02 0.671E+02 0.555E+00 0.673E+00 -.234E+00 0.474E-02 0.212E-03 0.562E-03 0.334E+02 -.791E+02 0.668E+02 -.328E+02 0.785E+02 -.671E+02 -.555E+00 0.673E+00 0.234E+00 -.475E-02 0.212E-03 -.562E-03 0.334E+02 0.791E+02 0.668E+02 -.328E+02 -.785E+02 -.671E+02 -.555E+00 -.673E+00 0.234E+00 -.474E-02 -.212E-03 -.562E-03 -.334E+02 0.791E+02 -.668E+02 0.328E+02 -.785E+02 0.671E+02 0.555E+00 -.673E+00 -.234E+00 0.475E-02 -.212E-03 0.562E-03 -.112E-12 0.309E-13 -.290E-11 0.296E-12 -.390E-13 -.226E-12 0.414E-24 0.000E+00 0.000E+00 0.286E-12 0.530E-12 -.175E-12 0.180E-13 0.625E-13 -.165E-13 0.341E-12 0.127E-12 -.330E-13 0.646E-24 0.000E+00 0.000E+00 -.423E-12 -.162E-12 -.634E-12 -.373E-13 -.347E-13 -.132E-13 -.458E-12 -.625E-13 -.274E-12 0.362E-24 0.000E+00 -.414E-24 0.237E-12 0.415E-12 -.178E-12 -.669E-12 -.355E-12 0.211E-11 -.593E-13 0.338E-12 0.554E-12 -.310E-24 0.000E+00 0.000E+00 -.305E-12 -.598E-12 0.125E-12 0.196E+01 0.310E+01 -.360E+00 -.206E+01 -.279E+01 0.118E+00 0.103E+00 -.410E+00 0.247E+00 0.372E-04 -.123E-02 0.285E-03 -.196E+01 0.310E+01 0.359E+00 0.206E+01 -.279E+01 -.118E+00 -.103E+00 -.410E+00 -.247E+00 -.371E-04 -.123E-02 -.285E-03 -.196E+01 -.310E+01 0.360E+00 0.206E+01 0.279E+01 -.118E+00 -.103E+00 0.410E+00 -.247E+00 -.372E-04 0.123E-02 -.285E-03 0.196E+01 -.310E+01 -.359E+00 -.206E+01 0.279E+01 0.118E+00 0.103E+00 0.410E+00 0.247E+00 0.371E-04 0.123E-02 0.285E-03 -.531E+02 0.245E+01 -.417E+01 0.518E+02 -.407E+01 0.357E+01 0.120E+01 0.161E+01 0.674E+00 0.449E-02 -.255E-02 -.684E-03 0.531E+02 0.245E+01 0.417E+01 -.518E+02 -.407E+01 -.357E+01 -.120E+01 0.161E+01 -.674E+00 -.449E-02 -.255E-02 0.684E-03 0.531E+02 -.245E+01 0.417E+01 -.518E+02 0.407E+01 -.357E+01 -.120E+01 -.161E+01 -.674E+00 -.449E-02 0.255E-02 0.684E-03 -.531E+02 -.245E+01 -.417E+01 0.518E+02 0.407E+01 0.357E+01 0.120E+01 -.161E+01 0.674E+00 0.449E-02 0.255E-02 -.684E-03 0.550E+02 -.343E+00 0.407E+01 -.572E+02 0.141E+01 -.322E+01 0.217E+01 -.101E+01 -.688E+00 -.228E-02 -.247E-02 -.514E-03 -.550E+02 -.343E+00 -.407E+01 0.572E+02 0.141E+01 0.322E+01 -.217E+01 -.101E+01 0.688E+00 0.228E-02 -.247E-02 0.513E-03 -.550E+02 0.343E+00 -.407E+01 0.572E+02 -.141E+01 0.322E+01 -.217E+01 0.101E+01 0.688E+00 0.228E-02 0.247E-02 0.514E-03 0.550E+02 0.343E+00 0.407E+01 -.572E+02 -.141E+01 -.322E+01 0.217E+01 0.101E+01 -.688E+00 -.228E-02 0.247E-02 -.513E-03 0.144E+01 -.782E-06 -.531E+02 -.172E+01 -.723E-12 0.533E+02 0.344E+00 0.000E+00 -.249E+00 -.140E-02 0.351E-07 0.276E-02 -.144E+01 0.782E-06 0.531E+02 0.172E+01 0.131E-11 -.533E+02 -.344E+00 0.000E+00 0.249E+00 0.140E-02 -.351E-07 -.276E-02 0.310E+01 0.357E-06 0.695E+02 -.326E+01 -.339E-11 -.700E+02 0.222E+00 0.542E-19 0.545E+00 0.723E-03 -.661E-07 -.625E-03 -.310E+01 -.357E-06 -.695E+02 0.326E+01 0.349E-11 0.700E+02 -.222E+00 -.542E-19 -.545E+00 -.723E-03 0.661E-07 0.625E-03 0.109E+02 -.753E+02 0.362E+02 -.110E+02 0.755E+02 -.366E+02 0.224E+00 -.160E+00 0.372E+00 0.464E-02 0.219E-02 0.455E-03 -.109E+02 -.753E+02 -.362E+02 0.110E+02 0.755E+02 0.366E+02 -.224E+00 -.160E+00 -.372E+00 -.464E-02 0.220E-02 -.455E-03 -.109E+02 0.753E+02 -.362E+02 0.110E+02 -.755E+02 0.366E+02 -.224E+00 0.160E+00 -.372E+00 -.464E-02 -.219E-02 -.455E-03 0.109E+02 0.753E+02 0.362E+02 -.110E+02 -.755E+02 -.366E+02 0.224E+00 0.160E+00 0.372E+00 0.464E-02 -.220E-02 0.455E-03 0.160E+02 -.195E+03 0.115E+03 -.265E+02 0.229E+03 -.137E+03 0.106E+02 -.337E+02 0.222E+02 0.201E-02 -.179E-02 -.105E-02 -.160E+02 -.195E+03 -.115E+03 0.265E+02 0.229E+03 0.137E+03 -.106E+02 -.337E+02 -.222E+02 -.201E-02 -.179E-02 0.105E-02 -.160E+02 0.195E+03 -.115E+03 0.265E+02 -.229E+03 0.137E+03 -.106E+02 0.337E+02 -.222E+02 -.201E-02 0.179E-02 0.105E-02 0.160E+02 0.195E+03 0.115E+03 -.265E+02 -.229E+03 -.137E+03 0.106E+02 0.337E+02 0.222E+02 0.201E-02 0.179E-02 -.105E-02 0.125E+02 0.207E+03 0.119E+03 -.218E+02 -.242E+03 -.144E+03 0.927E+01 0.349E+02 0.247E+02 0.314E-02 -.290E-02 0.185E-02 -.125E+02 0.207E+03 -.119E+03 0.218E+02 -.242E+03 0.144E+03 -.927E+01 0.349E+02 -.247E+02 -.314E-02 -.290E-02 -.185E-02 -.125E+02 -.207E+03 -.119E+03 0.218E+02 0.242E+03 0.144E+03 -.927E+01 -.349E+02 -.247E+02 -.314E-02 0.290E-02 -.185E-02 0.125E+02 -.207E+03 0.119E+03 -.218E+02 0.242E+03 -.144E+03 0.927E+01 -.349E+02 0.247E+02 0.314E-02 0.290E-02 0.185E-02 0.300E+02 0.288E+02 -.222E+03 -.432E+02 -.324E+02 0.262E+03 0.133E+02 0.354E+01 -.394E+02 0.229E-02 -.335E-02 0.165E-03 -.300E+02 0.288E+02 0.222E+03 0.432E+02 -.324E+02 -.262E+03 -.133E+02 0.354E+01 0.394E+02 -.229E-02 -.335E-02 -.165E-03 -.300E+02 -.288E+02 0.222E+03 0.432E+02 0.324E+02 -.262E+03 -.133E+02 -.354E+01 0.394E+02 -.229E-02 0.335E-02 -.165E-03 0.300E+02 -.288E+02 -.222E+03 -.432E+02 0.324E+02 0.262E+03 0.133E+02 -.354E+01 -.394E+02 0.229E-02 0.335E-02 0.165E-03 -.103E+02 -.203E+03 0.898E+02 0.270E+01 0.239E+03 -.106E+03 0.762E+01 -.360E+02 0.160E+02 0.522E-02 -.319E-02 -.128E-02 0.103E+02 -.203E+03 -.898E+02 -.270E+01 0.239E+03 0.106E+03 -.762E+01 -.360E+02 -.160E+02 -.522E-02 -.319E-02 0.128E-02 0.103E+02 0.203E+03 -.898E+02 -.270E+01 -.239E+03 0.106E+03 -.762E+01 0.360E+02 -.160E+02 -.522E-02 0.319E-02 0.128E-02 -.103E+02 0.203E+03 0.898E+02 0.270E+01 -.239E+03 -.106E+03 0.762E+01 0.360E+02 0.160E+02 0.522E-02 0.319E-02 -.128E-02 0.841E+01 0.197E+03 0.977E+02 -.178E+02 -.230E+03 -.114E+03 0.953E+01 0.336E+02 0.163E+02 0.250E-02 -.809E-03 -.142E-02 -.841E+01 0.197E+03 -.977E+02 0.178E+02 -.230E+03 0.114E+03 -.953E+01 0.336E+02 -.163E+02 -.250E-02 -.809E-03 0.142E-02 -.841E+01 -.197E+03 -.977E+02 0.178E+02 0.230E+03 0.114E+03 -.953E+01 -.336E+02 -.163E+02 -.250E-02 0.809E-03 0.142E-02 0.841E+01 -.197E+03 0.977E+02 -.178E+02 0.230E+03 -.114E+03 0.953E+01 -.336E+02 0.163E+02 0.250E-02 0.809E-03 -.142E-02 0.206E+02 -.252E+02 -.207E+03 -.331E+02 0.295E+02 0.245E+03 0.125E+02 -.421E+01 -.373E+02 0.151E-02 -.210E-02 0.217E-02 -.206E+02 -.252E+02 0.207E+03 0.331E+02 0.295E+02 -.245E+03 -.125E+02 -.421E+01 0.373E+02 -.151E-02 -.210E-02 -.217E-02 -.206E+02 0.252E+02 0.207E+03 0.331E+02 -.295E+02 -.245E+03 -.125E+02 0.421E+01 0.373E+02 -.151E-02 0.210E-02 -.217E-02 0.206E+02 0.252E+02 -.207E+03 -.331E+02 -.295E+02 0.245E+03 0.125E+02 0.421E+01 -.373E+02 0.151E-02 0.210E-02 0.217E-02 -.246E+03 -.428E+02 -.111E+02 0.286E+03 0.488E+02 0.149E+02 -.404E+02 -.599E+01 -.372E+01 0.435E-02 -.514E-03 -.850E-03 0.246E+03 -.428E+02 0.111E+02 -.286E+03 0.488E+02 -.149E+02 0.404E+02 -.599E+01 0.372E+01 -.435E-02 -.514E-03 0.851E-03 0.246E+03 0.428E+02 0.111E+02 -.286E+03 -.488E+02 -.149E+02 0.404E+02 0.599E+01 0.372E+01 -.435E-02 0.514E-03 0.850E-03 -.246E+03 0.428E+02 -.111E+02 0.286E+03 -.488E+02 0.149E+02 -.404E+02 0.599E+01 -.372E+01 0.435E-02 0.514E-03 -.851E-03 -.275E+03 0.170E+02 0.549E+01 0.322E+03 -.182E+02 -.474E+01 -.466E+02 0.120E+01 -.764E+00 0.226E-02 -.268E-02 -.921E-03 0.275E+03 0.170E+02 -.549E+01 -.322E+03 -.182E+02 0.474E+01 0.466E+02 0.120E+01 0.764E+00 -.226E-02 -.268E-02 0.921E-03 0.275E+03 -.170E+02 -.549E+01 -.322E+03 0.182E+02 0.474E+01 0.466E+02 -.120E+01 0.764E+00 -.226E-02 0.268E-02 0.921E-03 -.275E+03 -.170E+02 0.549E+01 0.322E+03 0.182E+02 -.474E+01 -.466E+02 -.120E+01 -.764E+00 0.226E-02 0.268E-02 -.921E-03 -.653E+01 0.871E-05 -.978E+02 -.108E+02 0.352E-11 0.645E+02 0.174E+02 -.136E-19 0.332E+02 0.759E-03 -.199E-06 0.719E-02 0.653E+01 -.871E-05 0.978E+02 0.108E+02 -.285E-11 -.645E+02 -.174E+02 0.136E-19 -.332E+02 -.759E-03 0.199E-06 -.719E-02 0.708E+01 -.195E-05 -.983E+02 -.962E+01 0.221E-11 0.638E+02 0.255E+01 0.000E+00 0.345E+02 0.186E-02 -.346E-06 0.395E-03 -.708E+01 0.195E-05 0.983E+02 0.962E+01 -.210E-11 -.638E+02 -.255E+01 0.000E+00 -.345E+02 -.186E-02 0.346E-06 -.395E-03 0.293E+02 0.525E+02 -.342E+01 -.345E+02 -.178E+02 -.340E+01 0.533E+01 -.348E+02 0.694E+01 -.946E-03 -.207E-02 -.144E-02 -.293E+02 0.525E+02 0.342E+01 0.345E+02 -.178E+02 0.340E+01 -.533E+01 -.348E+02 -.694E+01 0.946E-03 -.207E-02 0.144E-02 -.293E+02 -.525E+02 0.342E+01 0.345E+02 0.178E+02 0.340E+01 -.533E+01 0.348E+02 -.694E+01 0.946E-03 0.207E-02 0.144E-02 0.293E+02 -.525E+02 -.342E+01 -.345E+02 0.178E+02 -.340E+01 0.533E+01 0.348E+02 0.694E+01 -.946E-03 0.207E-02 -.144E-02 -.204E+01 -.846E+02 0.144E+03 -.213E+02 0.664E+02 -.171E+03 0.235E+02 0.184E+02 0.276E+02 0.307E-02 0.575E-04 0.268E-02 0.204E+01 -.846E+02 -.144E+03 0.213E+02 0.664E+02 0.171E+03 -.235E+02 0.184E+02 -.276E+02 -.307E-02 0.575E-04 -.268E-02 0.204E+01 0.846E+02 -.144E+03 0.213E+02 -.664E+02 0.171E+03 -.235E+02 -.184E+02 -.276E+02 -.307E-02 -.575E-04 -.268E-02 -.204E+01 0.846E+02 0.144E+03 -.213E+02 -.664E+02 -.171E+03 0.235E+02 -.184E+02 0.276E+02 0.307E-02 -.575E-04 0.268E-02 -.242E+02 0.596E+02 0.133E+03 0.106E+02 -.300E+02 -.156E+03 0.137E+02 -.296E+02 0.223E+02 -.622E-03 -.721E-02 0.384E-04 0.242E+02 0.596E+02 -.133E+03 -.106E+02 -.300E+02 0.156E+03 -.137E+02 -.296E+02 -.223E+02 0.622E-03 -.721E-02 -.381E-04 0.242E+02 -.596E+02 -.133E+03 -.106E+02 0.300E+02 0.156E+03 -.137E+02 0.296E+02 -.223E+02 0.622E-03 0.721E-02 -.384E-04 -.242E+02 -.596E+02 0.133E+03 0.106E+02 0.300E+02 -.156E+03 0.137E+02 0.296E+02 0.223E+02 -.622E-03 0.721E-02 0.381E-04 -.198E+02 0.319E+02 -.349E+02 0.395E+02 -.831E+01 0.476E+02 -.197E+02 -.236E+02 -.128E+02 0.178E-02 -.382E-02 0.188E-02 0.198E+02 0.319E+02 0.349E+02 -.395E+02 -.831E+01 -.476E+02 0.197E+02 -.236E+02 0.128E+02 -.178E-02 -.382E-02 -.188E-02 0.198E+02 -.319E+02 0.349E+02 -.395E+02 0.831E+01 -.476E+02 0.197E+02 0.236E+02 0.128E+02 -.178E-02 0.382E-02 -.188E-02 -.198E+02 -.319E+02 -.349E+02 0.395E+02 0.831E+01 0.476E+02 -.197E+02 0.236E+02 -.128E+02 0.178E-02 0.382E-02 0.188E-02 0.199E+02 0.870E-05 -.536E+02 -.494E+02 0.374E-12 0.328E+02 0.294E+02 0.000E+00 0.207E+02 0.702E-02 -.450E-06 0.324E-02 -.199E+02 -.870E-05 0.536E+02 0.494E+02 -.232E-12 -.328E+02 -.294E+02 0.000E+00 -.207E+02 -.702E-02 0.450E-06 -.324E-02 -.739E+02 0.692E-05 -.281E+02 0.817E+02 0.130E-12 0.288E+02 -.771E+01 0.000E+00 -.664E+00 0.198E-03 -.805E-08 0.874E-03 0.739E+02 -.692E-05 0.281E+02 -.817E+02 0.534E-14 -.288E+02 0.771E+01 0.000E+00 0.664E+00 -.198E-03 0.805E-08 -.874E-03 0.238E+02 0.118E-05 -.933E+02 -.268E+02 0.160E-12 0.101E+03 0.309E+01 0.000E+00 -.779E+01 -.107E-03 -.491E-07 0.556E-03 -.238E+02 -.118E-05 0.933E+02 0.268E+02 -.730E-13 -.101E+03 -.309E+01 0.000E+00 0.779E+01 0.107E-03 0.491E-07 -.556E-03 -.500E+02 -.465E-06 -.406E+02 0.566E+02 0.847E-13 0.433E+02 -.645E+01 -.847E-21 -.275E+01 0.833E-03 0.218E-07 0.461E-03 0.500E+02 0.465E-06 0.406E+02 -.566E+02 -.105E-12 -.433E+02 0.645E+01 0.847E-21 0.275E+01 -.833E-03 -.218E-07 -.461E-03 0.539E+02 0.690E-06 -.847E+02 -.592E+02 0.339E-12 0.912E+02 0.539E+01 0.000E+00 -.641E+01 -.592E-03 -.494E-07 0.467E-03 -.539E+02 -.690E-06 0.847E+02 0.592E+02 -.177E-12 -.912E+02 -.539E+01 0.000E+00 0.641E+01 0.592E-03 0.494E-07 -.467E-03 -.378E+02 0.307E+02 -.450E+02 0.424E+02 -.329E+02 0.496E+02 -.463E+01 0.227E+01 -.469E+01 -.364E-03 -.442E-03 -.114E-03 0.378E+02 0.307E+02 0.450E+02 -.424E+02 -.329E+02 -.496E+02 0.463E+01 0.227E+01 0.469E+01 0.364E-03 -.442E-03 0.115E-03 0.378E+02 -.307E+02 0.450E+02 -.424E+02 0.329E+02 -.496E+02 0.463E+01 -.227E+01 0.469E+01 0.364E-03 0.442E-03 0.114E-03 -.378E+02 -.307E+02 -.450E+02 0.424E+02 0.329E+02 0.496E+02 -.463E+01 -.227E+01 -.469E+01 -.364E-03 0.442E-03 -.115E-03 0.428E+02 0.676E+02 0.220E+02 -.472E+02 -.738E+02 -.242E+02 0.435E+01 0.624E+01 0.219E+01 0.292E-04 -.647E-03 -.956E-04 -.428E+02 0.676E+02 -.220E+02 0.472E+02 -.738E+02 0.242E+02 -.435E+01 0.624E+01 -.219E+01 -.292E-04 -.647E-03 0.956E-04 -.428E+02 -.676E+02 -.220E+02 0.472E+02 0.738E+02 0.242E+02 -.435E+01 -.624E+01 -.219E+01 -.292E-04 0.647E-03 0.956E-04 0.428E+02 -.676E+02 0.220E+02 -.472E+02 0.738E+02 -.242E+02 0.435E+01 -.624E+01 0.219E+01 0.292E-04 0.647E-03 -.956E-04 -.702E+02 -.251E+02 0.246E+02 0.776E+02 0.259E+02 -.258E+02 -.744E+01 -.810E+00 0.109E+01 0.109E-02 0.261E-03 0.399E-04 0.702E+02 -.251E+02 -.246E+02 -.776E+02 0.259E+02 0.258E+02 0.744E+01 -.810E+00 -.109E+01 -.109E-02 0.261E-03 -.399E-04 0.702E+02 0.251E+02 -.246E+02 -.776E+02 -.259E+02 0.258E+02 0.744E+01 0.810E+00 -.109E+01 -.109E-02 -.261E-03 -.399E-04 -.702E+02 0.251E+02 0.246E+02 0.776E+02 -.259E+02 -.258E+02 -.744E+01 0.810E+00 0.109E+01 0.109E-02 -.261E-03 0.399E-04 0.102E+02 -.497E+02 -.253E+02 -.124E+02 0.545E+02 0.314E+02 0.217E+01 -.483E+01 -.612E+01 0.533E-03 -.383E-03 -.103E-03 -.102E+02 -.497E+02 0.253E+02 0.124E+02 0.545E+02 -.314E+02 -.217E+01 -.483E+01 0.612E+01 -.533E-03 -.383E-03 0.103E-03 -.102E+02 0.497E+02 0.253E+02 0.124E+02 -.545E+02 -.314E+02 -.217E+01 0.483E+01 0.612E+01 -.533E-03 0.383E-03 0.103E-03 0.102E+02 0.497E+02 -.253E+02 -.124E+02 -.545E+02 0.314E+02 0.217E+01 0.483E+01 -.612E+01 0.533E-03 0.383E-03 -.103E-03 -.699E+02 0.431E+02 0.269E+02 0.769E+02 -.468E+02 -.283E+02 -.709E+01 0.363E+01 0.131E+01 0.459E-03 -.102E-02 -.309E-03 0.699E+02 0.431E+02 -.269E+02 -.769E+02 -.468E+02 0.283E+02 0.709E+01 0.363E+01 -.131E+01 -.459E-03 -.102E-02 0.309E-03 0.699E+02 -.431E+02 -.269E+02 -.769E+02 0.468E+02 0.283E+02 0.709E+01 -.363E+01 -.131E+01 -.459E-03 0.102E-02 0.309E-03 -.699E+02 -.431E+02 0.269E+02 0.769E+02 0.468E+02 -.283E+02 -.709E+01 -.363E+01 0.131E+01 0.459E-03 0.102E-02 -.309E-03 0.291E+02 0.467E+02 -.198E+02 -.332E+02 -.512E+02 0.251E+02 0.424E+01 0.453E+01 -.524E+01 0.187E-03 -.378E-03 -.628E-03 -.291E+02 0.467E+02 0.198E+02 0.332E+02 -.512E+02 -.251E+02 -.424E+01 0.453E+01 0.524E+01 -.187E-03 -.378E-03 0.628E-03 -.291E+02 -.467E+02 0.198E+02 0.332E+02 0.512E+02 -.251E+02 -.424E+01 -.453E+01 0.524E+01 -.187E-03 0.378E-03 0.628E-03 0.291E+02 -.467E+02 -.198E+02 -.332E+02 0.512E+02 0.251E+02 0.424E+01 -.453E+01 -.524E+01 0.187E-03 0.378E-03 -.628E-03 -.592E+01 0.817E+02 -.338E+01 0.695E+01 -.896E+02 0.280E+01 -.101E+01 0.782E+01 0.576E+00 -.153E-03 -.144E-03 0.446E-03 0.592E+01 0.817E+02 0.338E+01 -.695E+01 -.896E+02 -.280E+01 0.101E+01 0.782E+01 -.576E+00 0.153E-03 -.144E-03 -.446E-03 0.592E+01 -.817E+02 0.338E+01 -.695E+01 0.896E+02 -.280E+01 0.101E+01 -.782E+01 -.576E+00 0.153E-03 0.144E-03 -.446E-03 -.592E+01 -.817E+02 -.338E+01 0.695E+01 0.896E+02 0.280E+01 -.101E+01 -.782E+01 0.576E+00 -.153E-03 0.144E-03 0.446E-03 0.434E+02 -.857E+01 0.181E+02 -.501E+02 0.101E+02 -.219E+02 0.664E+01 -.150E+01 0.377E+01 0.458E-03 -.566E-03 0.329E-03 -.434E+02 -.857E+01 -.181E+02 0.501E+02 0.101E+02 0.219E+02 -.664E+01 -.150E+01 -.377E+01 -.458E-03 -.566E-03 -.329E-03 -.434E+02 0.857E+01 -.181E+02 0.501E+02 -.101E+02 0.219E+02 -.664E+01 0.150E+01 -.377E+01 -.458E-03 0.566E-03 -.329E-03 0.434E+02 0.857E+01 0.181E+02 -.501E+02 -.101E+02 -.219E+02 0.664E+01 0.150E+01 0.377E+01 0.458E-03 0.566E-03 0.329E-03 -.600E+02 0.899E-06 0.201E+02 0.669E+02 0.177E-12 -.230E+02 -.695E+01 0.000E+00 0.291E+01 0.888E-03 -.380E-07 0.312E-03 0.600E+02 -.899E-06 -.201E+02 -.669E+02 -.162E-12 0.230E+02 0.695E+01 0.000E+00 -.291E+01 -.888E-03 0.380E-07 -.312E-03 0.558E+01 0.854E-06 -.793E+02 -.545E+01 0.190E-12 0.875E+02 -.151E+00 0.169E-20 -.813E+01 0.939E-03 -.262E-07 0.549E-03 -.558E+01 -.854E-06 0.793E+02 0.545E+01 0.522E-12 -.875E+02 0.151E+00 -.169E-20 0.813E+01 -.939E-03 0.262E-07 -.549E-03 ----------------------------------------------------------------------------------------------- -.173E-10 -.101E-10 -.489E-10 0.121E-12 -.338E-12 -.313E-12 0.891E-14 0.213E-13 -.160E-13 -.215E-11 0.285E-11 -.179E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.23362 0.00000 3.95542 -0.015260 -0.000000 -0.001260 5.42525 0.00000 5.40618 0.015260 -0.000000 0.001260 3.01956 0.00000 8.75571 -0.028105 -0.000000 0.002299 15.63931 0.00000 0.60589 0.028105 -0.000000 -0.002299 22.55167 5.06303 7.91924 0.009979 0.006272 -0.021603 15.58145 5.06303 1.40905 -0.009979 0.006272 0.021603 5.84433 3.15751 1.42570 -0.009979 -0.006272 0.021603 12.81455 3.15751 7.93590 0.009979 -0.006272 -0.021603 9.32944 0.00000 4.68080 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.46087 4.11027 4.68913 0.000000 -0.000000 0.000000 14.19800 4.11027 4.67247 0.000000 -0.000000 0.000000 19.25378 4.10821 2.30410 0.007499 -0.103805 -0.000190 18.87934 4.10821 7.02419 -0.007499 -0.103805 0.000190 9.14222 4.11233 7.04084 -0.007499 0.103805 0.000190 9.51665 4.11233 2.32076 0.007499 0.103805 -0.000190 20.96065 5.49821 4.81608 -0.090844 -0.009832 0.065160 17.17247 5.49821 4.51220 0.090844 -0.009832 -0.065160 7.43535 2.72233 4.52886 0.090844 0.009832 -0.065160 11.22353 2.72233 4.83274 -0.090844 0.009832 0.065160 16.72649 2.71913 9.21245 0.014994 0.044685 0.163199 21.40663 2.71913 0.11584 -0.014994 0.044685 -0.163199 11.66950 5.50142 0.13249 -0.014994 -0.044685 -0.163199 6.98937 5.50142 9.22911 0.014994 -0.044685 0.163199 3.83263 0.00000 2.58794 0.040174 -0.000000 -0.043205 14.82624 0.00000 6.77366 -0.040174 -0.000000 0.043205 2.08344 0.00000 5.74605 0.053180 -0.000000 -0.015266 16.57543 0.00000 3.61555 -0.053180 -0.000000 0.015266 22.81669 6.43353 1.28176 0.034823 -0.006337 0.004911 15.31643 6.43353 8.04653 -0.034823 -0.006337 -0.004911 5.57930 1.78702 8.06318 -0.034823 0.006337 -0.004911 13.07957 1.78702 1.29842 0.034823 0.006337 0.004911 20.12906 3.79175 8.59745 0.037671 -0.043369 0.104223 18.00406 3.79175 0.73083 -0.037671 -0.043369 -0.104223 8.26693 4.42880 0.74749 -0.037671 0.043369 -0.104223 10.39194 4.42880 8.61411 0.037671 0.043369 0.104223 20.54394 4.44701 3.88229 -0.035385 -0.127200 -0.112220 17.58918 4.44701 5.44599 0.035385 -0.127200 0.112220 7.85206 3.77354 5.46265 0.035385 0.127200 0.112220 10.80681 3.77354 3.89895 -0.035385 0.127200 -0.112220 20.38874 5.24781 6.16158 0.067043 -0.062513 0.085460 17.74438 5.24781 3.16671 -0.067043 -0.062513 -0.085460 8.00726 2.97274 3.18336 -0.067043 0.062513 -0.085460 10.65161 2.97274 6.17823 0.067043 0.062513 0.085460 20.53148 6.84339 4.33757 -0.007804 0.042615 -0.055301 17.60164 6.84339 4.99072 0.007804 0.042615 0.055301 7.86451 1.37716 5.00738 0.007804 -0.042615 0.055301 10.79436 1.37716 4.35422 -0.007804 -0.042615 -0.055301 20.07567 1.39385 9.03317 0.065578 0.070788 0.043279 18.05745 1.39385 0.29511 -0.065578 0.070788 -0.043279 8.32033 6.82669 0.31177 -0.065578 -0.070788 -0.043279 10.33855 6.82669 9.04983 0.065578 -0.070788 0.043279 20.87174 2.98423 1.49263 0.016511 0.089357 -0.028364 17.26138 2.98423 7.83566 -0.016511 0.089357 0.028364 7.52425 5.23631 7.85231 -0.016511 -0.089357 0.028364 11.13462 5.23631 1.50929 0.016511 -0.089357 -0.028364 22.44881 5.53584 4.91956 0.080779 -0.015042 0.055700 15.68431 5.53584 4.40873 -0.080779 -0.015042 -0.055700 5.94719 2.68470 4.42539 -0.080779 0.015042 -0.055700 12.71168 2.68470 4.93621 0.080779 0.015042 0.055700 3.40635 2.67950 0.16973 -0.127380 0.006085 -0.000782 15.25252 2.67950 9.19187 0.127380 0.006085 0.000782 24.98964 5.54104 9.17521 0.127380 -0.006085 0.000782 13.14348 5.54104 0.15308 -0.127380 -0.006085 -0.000782 0.65834 0.00000 2.18559 0.082145 -0.000000 -0.178816 18.00054 0.00000 7.17601 -0.082145 -0.000000 0.178816 9.63268 0.00000 6.76471 0.014935 -0.000000 0.012181 9.02619 0.00000 2.59689 -0.014935 -0.000000 -0.012181 3.57107 2.86613 6.13421 0.101437 -0.134565 0.088361 15.08780 2.86613 3.22739 -0.101437 -0.134565 -0.088361 24.82492 5.35441 3.21074 -0.101437 0.134565 -0.088361 13.30820 5.35441 6.11755 0.101437 0.134565 0.088361 19.82535 5.88205 1.49404 0.129019 0.151108 0.024389 18.30777 5.88205 7.83425 -0.129019 0.151108 -0.024389 8.57064 2.33850 7.85091 -0.129019 -0.151108 -0.024389 10.08823 2.33850 1.51069 0.129019 -0.151108 0.024389 19.30233 2.27132 6.22192 0.095694 0.000578 -0.063319 18.83079 2.27132 3.10637 -0.095694 0.000578 0.063319 9.09366 5.94922 3.12303 -0.095694 -0.000578 0.063319 9.56521 5.94922 6.23857 0.095694 -0.000578 -0.063319 3.53730 3.06472 3.20230 -0.038174 0.033725 -0.009313 15.12157 3.06472 6.15930 0.038174 0.033725 0.009313 24.85870 5.15583 6.14264 0.038174 -0.033725 0.009313 13.27443 5.15583 3.18565 -0.038174 -0.033725 -0.009313 11.97559 0.00000 7.89513 0.030082 -0.000000 -0.033211 6.68328 0.00000 1.46647 -0.030082 -0.000000 0.033211 1.64580 0.00000 2.29046 0.025951 -0.000000 -0.033335 17.01307 0.00000 7.07114 -0.025951 -0.000000 0.033335 0.30884 0.00000 3.09633 0.047806 -0.000000 0.150071 18.35003 0.00000 6.26527 -0.047806 -0.000000 -0.150071 10.55201 0.00000 7.18160 0.117890 -0.000000 -0.043883 8.10687 0.00000 2.18000 -0.117890 -0.000000 0.043883 9.01160 0.00000 7.51499 0.042650 -0.000000 -0.005592 9.64727 0.00000 1.84661 -0.042650 -0.000000 0.005592 4.23632 2.51344 6.80769 -0.075286 0.103925 -0.084940 14.42255 2.51344 2.55391 0.075286 0.103925 0.084940 24.15968 5.70711 2.53725 0.075286 -0.103925 0.084940 13.97344 5.70711 6.79103 -0.075286 -0.103925 -0.084940 3.04282 2.07696 5.86953 -0.049086 0.038860 -0.026611 15.61605 2.07696 3.49207 0.049086 0.038860 0.026611 25.35317 6.14358 3.47541 0.049086 -0.038860 0.026611 12.77995 6.14358 5.85287 -0.049086 -0.038860 -0.026611 20.80563 6.00112 1.37550 -0.001356 -0.058194 -0.051242 17.32749 6.00112 7.95279 0.001356 -0.058194 0.051242 7.59037 2.21942 7.96944 0.001356 0.058194 0.051242 11.06851 2.21942 1.39215 -0.001356 0.058194 -0.051242 19.58751 6.47599 2.23911 -0.004030 -0.045589 -0.011201 18.54562 6.47599 7.08917 0.004030 -0.045589 0.011201 8.80849 1.74456 7.10583 0.004030 0.045589 0.011201 9.85038 1.74456 2.25577 -0.004030 0.045589 -0.011201 20.16328 1.82053 6.08316 -0.052864 0.006298 -0.031434 17.96984 1.82053 3.24513 0.052864 0.006298 0.031434 8.23272 6.40001 3.26178 0.052864 -0.006298 0.031434 10.42615 6.40001 6.09981 -0.052864 -0.006298 -0.031434 18.81155 1.70511 6.85644 0.057427 -0.051240 0.040484 19.32157 1.70511 2.47185 -0.057427 -0.051240 -0.040484 9.58445 6.51543 2.48850 -0.057427 0.051240 -0.040484 9.07442 6.51543 6.87309 0.057427 0.051240 0.040484 3.65529 2.09004 3.12546 0.050614 -0.112369 -0.001557 15.00358 2.09004 6.23613 -0.050614 -0.112369 0.001557 24.74070 6.13051 6.21948 -0.050614 0.112369 0.001557 13.39242 6.13051 3.10881 0.050614 0.112369 -0.001557 22.16409 3.24050 2.68503 0.024989 0.048932 0.007582 15.96904 3.24050 6.64326 -0.024989 0.048932 -0.007582 6.23191 4.98005 6.65991 -0.024989 -0.048932 -0.007582 12.42696 4.98005 2.70169 0.024989 -0.048932 0.007582 12.90176 0.00000 7.53675 -0.012841 -0.000000 0.007068 5.75711 0.00000 1.82485 0.012841 -0.000000 -0.007068 12.02190 0.00000 8.87553 -0.021649 -0.000000 0.018521 6.63698 0.00000 0.48607 0.021649 -0.000000 -0.018521 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1428511004 eV energy without entropy= -688.1428511004 energy(sigma->0) = -688.14285110 d Force = 0.1542759E-01[ 0.597E-02, 0.249E-01] d Energy = 0.1514819E-01 0.279E-03 d Force =-0.1573101E+02[-0.157E+02,-0.158E+02] d Ewald =-0.1813312E+02 0.240E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9333418E-02 (-0.2782149E+00) number of electron 560.0000002 magnetization augmentation part 35.1573745 magnetization free energy = -0.675865812556E+03 energy without entropy= -0.675865812556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4094686E-02 (-0.6080580E-02) number of electron 560.0000002 magnetization augmentation part 35.1569872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0028 1.0028 free energy = -0.675869907241E+03 energy without entropy= -0.675869907241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7106058E-03 (-0.1738625E-03) number of electron 560.0000002 magnetization augmentation part 35.1590635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4798 1.0288 1.9307 free energy = -0.675869196635E+03 energy without entropy= -0.675869196635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1872862E-03 (-0.1065615E-03) number of electron 560.0000002 magnetization augmentation part 35.1597733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 2.2610 0.9644 0.9644 free energy = -0.675869009349E+03 energy without entropy= -0.675869009349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.4289606E-05 (-0.1510150E-04) number of electron 560.0000002 magnetization augmentation part 35.1592952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3680 2.4391 0.8358 1.0987 1.0987 free energy = -0.675869005060E+03 energy without entropy= -0.675869005060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.1381442E-05 (-0.4243738E-05) number of electron 560.0000002 magnetization augmentation part 35.1592952 magnetization free energy = -0.675869006441E+03 energy without entropy= -0.675869006441E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2527 2 -35.2527 3 -35.0046 4 -35.0046 5 -34.9140 6 -34.9140 7 -34.9140 8 -34.9140 9 -39.1091 10 -39.4316 11 -38.9178 12 -38.9178 13 -38.7460 14 -38.7460 15 -38.7460 16 -38.7460 17 -94.9104 18 -94.9104 19 -94.9104 20 -94.9104 21 -94.7326 22 -94.7326 23 -94.7326 24 -94.7326 25 -93.7883 26 -93.7883 27 -93.4646 28 -93.4646 29 -93.2411 30 -93.2411 31 -93.2411 32 -93.2411 33 -74.2714 34 -74.2714 35 -74.2714 36 -74.2714 37 -74.3759 38 -74.3759 39 -74.3759 40 -74.3759 41 -74.4410 42 -74.4410 43 -74.4410 44 -74.4410 45 -74.5420 46 -74.5420 47 -74.5420 48 -74.5420 49 -74.4271 50 -74.4271 51 -74.4271 52 -74.4271 53 -74.4200 54 -74.4200 55 -74.4200 56 -74.4200 57 -74.5157 58 -74.5157 59 -74.5157 60 -74.5157 61 -74.0694 62 -74.0694 63 -74.0694 64 -74.0694 65 -75.8843 66 -75.8843 67 -75.4837 68 -75.4837 69 -75.1536 70 -75.1536 71 -75.1536 72 -75.1536 73 -74.7120 74 -74.7120 75 -74.7120 76 -74.7120 77 -74.9722 78 -74.9722 79 -74.9722 80 -74.9722 81 -74.9856 82 -74.9856 83 -74.9856 84 -74.9856 85 -75.1940 86 -75.1940 87 -39.0069 88 -39.0069 89 -39.6975 90 -39.6975 91 -38.2478 92 -38.2478 93 -39.6254 94 -39.6254 95 -38.2275 96 -38.2274 97 -38.2275 98 -38.2274 99 -38.7751 100 -38.7750 101 -38.7751 102 -38.7750 103 -38.0170 104 -38.0171 105 -38.0170 106 -38.0171 107 -38.5770 108 -38.5770 109 -38.5770 110 -38.5770 111 -38.6373 112 -38.6374 113 -38.6373 114 -38.6374 115 -38.6689 116 -38.6688 117 -38.6689 118 -38.6688 119 -38.5586 120 -38.5586 121 -38.5586 122 -38.5586 123 -38.1941 124 -38.1942 125 -38.1941 126 -38.1942 127 -38.6525 128 -38.6525 129 -38.7974 130 -38.7974 E-fermi : -0.2606 XC(G=0): -8.6125 alpha+bet : -7.8349 Fermi energy: -0.2606186165 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9792 2.00000 2 -27.9791 2.00000 3 -27.7441 2.00000 4 -27.7440 2.00000 5 -27.6495 2.00000 6 -27.6495 2.00000 7 -27.6424 2.00000 8 -27.6424 2.00000 9 -23.4017 2.00000 10 -23.3906 2.00000 11 -23.3354 2.00000 12 -23.3314 2.00000 13 -23.1488 2.00000 14 -23.1411 2.00000 15 -23.0884 2.00000 16 -23.0820 2.00000 17 -20.6040 2.00000 18 -20.5955 2.00000 19 -20.3571 2.00000 20 -20.3414 2.00000 21 -19.8542 2.00000 22 -19.8507 2.00000 23 -19.7705 2.00000 24 -19.7617 2.00000 25 -19.7446 2.00000 26 -19.7404 2.00000 27 -19.7304 2.00000 28 -19.7294 2.00000 29 -19.7005 2.00000 30 -19.6758 2.00000 31 -19.6645 2.00000 32 -19.6244 2.00000 33 -19.6238 2.00000 34 -19.6096 2.00000 35 -19.5153 2.00000 36 -19.5146 2.00000 37 -19.4039 2.00000 38 -19.3960 2.00000 39 -19.2275 2.00000 40 -19.1839 2.00000 41 -19.1640 2.00000 42 -19.1451 2.00000 43 -19.1106 2.00000 44 -19.0944 2.00000 45 -19.0887 2.00000 46 -19.0884 2.00000 47 -19.0791 2.00000 48 -19.0705 2.00000 49 -19.0575 2.00000 50 -19.0360 2.00000 51 -19.0189 2.00000 52 -18.9653 2.00000 53 -18.9478 2.00000 54 -18.9199 2.00000 55 -18.9064 2.00000 56 -18.8811 2.00000 57 -18.8763 2.00000 58 -18.8729 2.00000 59 -18.8430 2.00000 60 -18.8280 2.00000 61 -18.7908 2.00000 62 -18.7798 2.00000 63 -13.4207 2.00000 64 -13.4197 2.00000 65 -13.0102 2.00000 66 -13.0083 2.00000 67 -12.9849 2.00000 68 -12.9846 2.00000 69 -12.8570 2.00000 70 -12.8568 2.00000 71 -11.5077 2.00000 72 -11.5076 2.00000 73 -11.4865 2.00000 74 -11.4838 2.00000 75 -11.4498 2.00000 76 -11.4495 2.00000 77 -11.2792 2.00000 78 -11.2761 2.00000 79 -11.2588 2.00000 80 -11.2526 2.00000 81 -11.2515 2.00000 82 -11.2461 2.00000 83 -11.2348 2.00000 84 -11.2326 2.00000 85 -11.1931 2.00000 86 -11.1915 2.00000 87 -11.1611 2.00000 88 -11.1585 2.00000 89 -11.1481 2.00000 90 -11.1475 2.00000 91 -11.1451 2.00000 92 -11.1400 2.00000 93 -11.1301 2.00000 94 -11.1295 2.00000 95 -9.4698 2.00000 96 -9.2724 2.00000 97 -9.2399 2.00000 98 -9.1428 2.00000 99 -9.0391 2.00000 100 -8.8583 2.00000 101 -8.8250 2.00000 102 -8.7060 2.00000 103 -8.4052 2.00000 104 -8.3852 2.00000 105 -8.2844 2.00000 106 -8.2544 2.00000 107 -7.8025 2.00000 108 -7.7881 2.00000 109 -7.7787 2.00000 110 -7.7170 2.00000 111 -7.6276 2.00000 112 -7.6232 2.00000 113 -7.5683 2.00000 114 -7.5498 2.00000 115 -7.5124 2.00000 116 -7.5117 2.00000 117 -7.4899 2.00000 118 -7.4858 2.00000 119 -7.4603 2.00000 120 -7.3924 2.00000 121 -7.3649 2.00000 122 -7.3155 2.00000 123 -7.3014 2.00000 124 -7.2163 2.00000 125 -7.0237 2.00000 126 -6.9736 2.00000 127 -6.9170 2.00000 128 -6.9143 2.00000 129 -6.7699 2.00000 130 -6.7225 2.00000 131 -6.6030 2.00000 132 -6.5933 2.00000 133 -6.5886 2.00000 134 -6.5500 2.00000 135 -6.5362 2.00000 136 -6.4280 2.00000 137 -6.4055 2.00000 138 -6.3564 2.00000 139 -6.2704 2.00000 140 -6.2423 2.00000 141 -6.2208 2.00000 142 -6.1829 2.00000 143 -6.1382 2.00000 144 -6.1305 2.00000 145 -6.0030 2.00000 146 -5.9777 2.00000 147 -5.8165 2.00000 148 -5.7592 2.00000 149 -5.5840 2.00000 150 -5.5818 2.00000 151 -5.3840 2.00000 152 -5.3473 2.00000 153 -5.3343 2.00000 154 -5.2981 2.00000 155 -4.9997 2.00000 156 -4.9246 2.00000 157 -4.9092 2.00000 158 -4.7252 2.00000 159 -4.6801 2.00000 160 -4.6229 2.00000 161 -4.5721 2.00000 162 -4.4910 2.00000 163 -4.4788 2.00000 164 -4.3763 2.00000 165 -4.2808 2.00000 166 -4.2758 2.00000 167 -4.1876 2.00000 168 -4.1182 2.00000 169 -3.9673 2.00000 170 -3.8392 2.00000 171 -3.6598 2.00000 172 -3.6371 2.00000 173 -3.5509 2.00000 174 -3.5353 2.00000 175 -3.5219 2.00000 176 -3.4912 2.00000 177 -3.4817 2.00000 178 -3.4096 2.00000 179 -3.4029 2.00000 180 -3.3675 2.00000 181 -3.3301 2.00000 182 -3.2842 2.00000 183 -3.2723 2.00000 184 -3.2594 2.00000 185 -3.2521 2.00000 186 -3.2185 2.00000 187 -3.1707 2.00000 188 -3.1358 2.00000 189 -3.1347 2.00000 190 -3.0607 2.00000 191 -3.0253 2.00000 192 -3.0115 2.00000 193 -3.0105 2.00000 194 -2.9936 2.00000 195 -2.9485 2.00000 196 -2.8828 2.00000 197 -2.8791 2.00000 198 -2.8611 2.00000 199 -2.8353 2.00000 200 -2.8015 2.00000 201 -2.7875 2.00000 202 -2.6875 2.00000 203 -2.6327 2.00000 204 -2.6259 2.00000 205 -2.5970 2.00000 206 -2.5687 2.00000 207 -2.5624 2.00000 208 -2.5146 2.00000 209 -2.4571 2.00000 210 -2.4474 2.00000 211 -2.4213 2.00000 212 -2.3373 2.00000 213 -2.3327 2.00000 214 -2.3193 2.00000 215 -2.3184 2.00000 216 -2.3163 2.00000 217 -2.2740 2.00000 218 -2.2144 2.00000 219 -2.1017 2.00000 220 -2.0916 2.00000 221 -2.0916 2.00000 222 -2.0255 2.00000 223 -1.9826 2.00000 224 -1.8248 2.00000 225 -1.8121 2.00000 226 -1.8054 2.00000 227 -1.8037 2.00000 228 -1.7293 2.00000 229 -1.6866 2.00000 230 -1.6699 2.00000 231 -1.6390 2.00000 232 -1.6041 2.00000 233 -1.6013 2.00000 234 -1.5873 2.00000 235 -1.5469 2.00000 236 -1.4956 2.00000 237 -1.4884 2.00000 238 -1.4634 2.00000 239 -1.3706 2.00000 240 -1.3681 2.00000 241 -1.3524 2.00000 242 -1.3437 2.00000 243 -1.2732 2.00000 244 -1.2444 2.00000 245 -1.2361 2.00000 246 -1.1628 2.00000 247 -1.1479 2.00000 248 -1.1441 2.00000 249 -1.0920 2.00000 250 -1.0813 2.00000 251 -1.0553 2.00000 252 -1.0363 2.00000 253 -1.0274 2.00000 254 -1.0182 2.00000 255 -0.9814 2.00000 256 -0.9687 2.00000 257 -0.9342 2.00000 258 -0.9281 2.00000 259 -0.9141 2.00000 260 -0.9103 2.00000 261 -0.8991 2.00000 262 -0.8943 2.00000 263 -0.8587 2.00000 264 -0.8467 2.00000 265 -0.8022 2.00000 266 -0.7980 2.00000 267 -0.7941 2.00000 268 -0.7613 2.00000 269 -0.7450 2.00000 270 -0.7396 2.00000 271 -0.7369 2.00000 272 -0.7219 2.00000 273 -0.6906 2.00000 274 -0.6801 2.00000 275 -0.6041 2.00000 276 -0.5782 2.00000 277 -0.5760 2.00000 278 -0.5725 2.00000 279 -0.5146 2.00000 280 -0.4878 2.00000 281 4.5063 0.00000 282 5.4388 0.00000 283 5.7618 0.00000 284 6.1619 0.00000 285 6.2427 0.00000 286 6.4255 0.00000 287 6.5459 0.00000 288 6.5941 0.00000 289 6.6102 0.00000 290 6.6738 0.00000 291 6.9690 0.00000 292 7.0214 0.00000 293 7.0385 0.00000 294 7.1481 0.00000 295 7.2265 0.00000 296 7.2884 0.00000 297 7.3675 0.00000 298 7.4068 0.00000 299 7.5076 0.00000 300 7.5579 0.00000 301 7.6190 0.00000 302 7.6586 0.00000 303 7.6713 0.00000 304 7.7470 0.00000 305 7.7528 0.00000 306 7.8028 0.00000 307 7.8995 0.00000 308 7.9078 0.00000 309 7.9104 0.00000 310 7.9324 0.00000 311 7.9756 0.00000 312 8.0597 0.00000 313 8.0711 0.00000 314 8.0840 0.00000 315 8.1325 0.00000 316 8.1910 0.00000 317 8.1962 0.00000 318 8.2256 0.00000 319 8.2324 0.00000 320 8.2328 0.00000 321 8.2397 0.00000 322 8.2652 0.00000 323 8.3703 0.00000 324 8.4082 0.00000 325 8.4255 0.00000 326 8.4459 0.00000 327 8.4769 0.00000 328 8.4841 0.00000 329 8.4851 0.00000 330 8.6277 0.00000 331 8.6854 0.00000 332 8.6880 0.00000 333 8.6971 0.00000 334 8.7090 0.00000 335 8.7835 0.00000 336 8.7856 0.00000 337 8.8409 0.00000 338 8.8496 0.00000 339 8.8812 0.00000 340 8.9023 0.00000 341 8.9254 0.00000 342 8.9333 0.00000 343 8.9786 0.00000 344 8.9857 0.00000 345 9.0578 0.00000 346 9.0606 0.00000 347 9.0620 0.00000 348 9.1208 0.00000 349 9.1700 0.00000 350 9.1897 0.00000 351 9.2038 0.00000 352 9.2333 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9791 2.00000 2 -27.9791 2.00000 3 -27.7441 2.00000 4 -27.7440 2.00000 5 -27.6495 2.00000 6 -27.6495 2.00000 7 -27.6424 2.00000 8 -27.6424 2.00000 9 -23.4009 2.00000 10 -23.3916 2.00000 11 -23.3363 2.00000 12 -23.3304 2.00000 13 -23.1494 2.00000 14 -23.1405 2.00000 15 -23.0877 2.00000 16 -23.0827 2.00000 17 -20.6040 2.00000 18 -20.5955 2.00000 19 -20.3571 2.00000 20 -20.3416 2.00000 21 -19.8526 2.00000 22 -19.8523 2.00000 23 -19.7668 2.00000 24 -19.7636 2.00000 25 -19.7479 2.00000 26 -19.7450 2.00000 27 -19.7287 2.00000 28 -19.7253 2.00000 29 -19.6959 2.00000 30 -19.6745 2.00000 31 -19.6602 2.00000 32 -19.6498 2.00000 33 -19.6154 2.00000 34 -19.6038 2.00000 35 -19.5142 2.00000 36 -19.5132 2.00000 37 -19.4032 2.00000 38 -19.3974 2.00000 39 -19.2269 2.00000 40 -19.1890 2.00000 41 -19.1661 2.00000 42 -19.1405 2.00000 43 -19.1070 2.00000 44 -19.0935 2.00000 45 -19.0925 2.00000 46 -19.0834 2.00000 47 -19.0797 2.00000 48 -19.0733 2.00000 49 -19.0566 2.00000 50 -19.0356 2.00000 51 -19.0212 2.00000 52 -18.9654 2.00000 53 -18.9476 2.00000 54 -18.9204 2.00000 55 -18.9055 2.00000 56 -18.8820 2.00000 57 -18.8744 2.00000 58 -18.8741 2.00000 59 -18.8418 2.00000 60 -18.8289 2.00000 61 -18.7918 2.00000 62 -18.7792 2.00000 63 -13.4203 2.00000 64 -13.4201 2.00000 65 -13.0099 2.00000 66 -13.0085 2.00000 67 -12.9852 2.00000 68 -12.9844 2.00000 69 -12.8573 2.00000 70 -12.8562 2.00000 71 -11.5080 2.00000 72 -11.5075 2.00000 73 -11.4856 2.00000 74 -11.4846 2.00000 75 -11.4497 2.00000 76 -11.4495 2.00000 77 -11.2776 2.00000 78 -11.2775 2.00000 79 -11.2587 2.00000 80 -11.2585 2.00000 81 -11.2453 2.00000 82 -11.2448 2.00000 83 -11.2354 2.00000 84 -11.2348 2.00000 85 -11.1922 2.00000 86 -11.1920 2.00000 87 -11.1600 2.00000 88 -11.1599 2.00000 89 -11.1484 2.00000 90 -11.1478 2.00000 91 -11.1427 2.00000 92 -11.1423 2.00000 93 -11.1297 2.00000 94 -11.1296 2.00000 95 -9.4409 2.00000 96 -9.3507 2.00000 97 -9.2062 2.00000 98 -9.1141 2.00000 99 -9.0098 2.00000 100 -8.9230 2.00000 101 -8.7856 2.00000 102 -8.7281 2.00000 103 -8.4053 2.00000 104 -8.3862 2.00000 105 -8.2821 2.00000 106 -8.2519 2.00000 107 -7.7995 2.00000 108 -7.7870 2.00000 109 -7.7803 2.00000 110 -7.7237 2.00000 111 -7.6234 2.00000 112 -7.6094 2.00000 113 -7.5713 2.00000 114 -7.5475 2.00000 115 -7.5198 2.00000 116 -7.5018 2.00000 117 -7.4940 2.00000 118 -7.4633 2.00000 119 -7.4408 2.00000 120 -7.4162 2.00000 121 -7.3782 2.00000 122 -7.3261 2.00000 123 -7.2965 2.00000 124 -7.2205 2.00000 125 -7.0249 2.00000 126 -6.9875 2.00000 127 -6.9452 2.00000 128 -6.9408 2.00000 129 -6.6944 2.00000 130 -6.6783 2.00000 131 -6.6539 2.00000 132 -6.6408 2.00000 133 -6.5440 2.00000 134 -6.5404 2.00000 135 -6.4973 2.00000 136 -6.4365 2.00000 137 -6.4183 2.00000 138 -6.3982 2.00000 139 -6.2589 2.00000 140 -6.2492 2.00000 141 -6.2177 2.00000 142 -6.1848 2.00000 143 -6.1323 2.00000 144 -6.1323 2.00000 145 -6.0119 2.00000 146 -5.9674 2.00000 147 -5.8059 2.00000 148 -5.7703 2.00000 149 -5.5803 2.00000 150 -5.5749 2.00000 151 -5.3845 2.00000 152 -5.3498 2.00000 153 -5.3420 2.00000 154 -5.3005 2.00000 155 -4.9647 2.00000 156 -4.9596 2.00000 157 -4.8487 2.00000 158 -4.7851 2.00000 159 -4.6927 2.00000 160 -4.5931 2.00000 161 -4.5577 2.00000 162 -4.5148 2.00000 163 -4.4867 2.00000 164 -4.3544 2.00000 165 -4.3012 2.00000 166 -4.2810 2.00000 167 -4.1751 2.00000 168 -4.1272 2.00000 169 -3.9752 2.00000 170 -3.8423 2.00000 171 -3.6458 2.00000 172 -3.6153 2.00000 173 -3.5587 2.00000 174 -3.5570 2.00000 175 -3.5280 2.00000 176 -3.4987 2.00000 177 -3.4536 2.00000 178 -3.4355 2.00000 179 -3.4077 2.00000 180 -3.4016 2.00000 181 -3.3088 2.00000 182 -3.2884 2.00000 183 -3.2481 2.00000 184 -3.2452 2.00000 185 -3.2101 2.00000 186 -3.1945 2.00000 187 -3.1842 2.00000 188 -3.1654 2.00000 189 -3.1168 2.00000 190 -3.1164 2.00000 191 -3.0316 2.00000 192 -3.0237 2.00000 193 -2.9889 2.00000 194 -2.9711 2.00000 195 -2.9414 2.00000 196 -2.9192 2.00000 197 -2.9025 2.00000 198 -2.8768 2.00000 199 -2.8368 2.00000 200 -2.7919 2.00000 201 -2.7285 2.00000 202 -2.7243 2.00000 203 -2.6203 2.00000 204 -2.6192 2.00000 205 -2.5852 2.00000 206 -2.5790 2.00000 207 -2.5378 2.00000 208 -2.5191 2.00000 209 -2.4595 2.00000 210 -2.4293 2.00000 211 -2.3722 2.00000 212 -2.3596 2.00000 213 -2.3391 2.00000 214 -2.3317 2.00000 215 -2.3235 2.00000 216 -2.2946 2.00000 217 -2.2684 2.00000 218 -2.2558 2.00000 219 -2.1016 2.00000 220 -2.0954 2.00000 221 -2.0738 2.00000 222 -2.0580 2.00000 223 -1.9478 2.00000 224 -1.8362 2.00000 225 -1.8358 2.00000 226 -1.7955 2.00000 227 -1.7777 2.00000 228 -1.7641 2.00000 229 -1.6607 2.00000 230 -1.6545 2.00000 231 -1.6463 2.00000 232 -1.6312 2.00000 233 -1.6096 2.00000 234 -1.5637 2.00000 235 -1.5232 2.00000 236 -1.5202 2.00000 237 -1.4908 2.00000 238 -1.4789 2.00000 239 -1.3745 2.00000 240 -1.3615 2.00000 241 -1.3486 2.00000 242 -1.3437 2.00000 243 -1.2820 2.00000 244 -1.2717 2.00000 245 -1.2233 2.00000 246 -1.1622 2.00000 247 -1.1379 2.00000 248 -1.1346 2.00000 249 -1.0782 2.00000 250 -1.0638 2.00000 251 -1.0614 2.00000 252 -1.0484 2.00000 253 -1.0303 2.00000 254 -1.0275 2.00000 255 -0.9862 2.00000 256 -0.9741 2.00000 257 -0.9423 2.00000 258 -0.9243 2.00000 259 -0.9158 2.00000 260 -0.9071 2.00000 261 -0.9006 2.00000 262 -0.8779 2.00000 263 -0.8439 2.00000 264 -0.8231 2.00000 265 -0.8161 2.00000 266 -0.7991 2.00000 267 -0.7831 2.00000 268 -0.7772 2.00000 269 -0.7593 2.00000 270 -0.7549 2.00000 271 -0.7188 2.00000 272 -0.7172 2.00000 273 -0.6984 2.00000 274 -0.6903 2.00000 275 -0.6287 2.00000 276 -0.5843 2.00000 277 -0.5738 2.00000 278 -0.5330 2.00000 279 -0.5194 2.00000 280 -0.5015 2.00000 281 4.8488 0.00000 282 4.9542 0.00000 283 5.8567 0.00000 284 6.0207 0.00000 285 6.2951 0.00000 286 6.3447 0.00000 287 6.4812 0.00000 288 6.6211 0.00000 289 6.6752 0.00000 290 6.8940 0.00000 291 6.9288 0.00000 292 7.0027 0.00000 293 7.1650 0.00000 294 7.1904 0.00000 295 7.2803 0.00000 296 7.2939 0.00000 297 7.3398 0.00000 298 7.4736 0.00000 299 7.5188 0.00000 300 7.5511 0.00000 301 7.5667 0.00000 302 7.6251 0.00000 303 7.6776 0.00000 304 7.7414 0.00000 305 7.7578 0.00000 306 7.7695 0.00000 307 7.8246 0.00000 308 7.8848 0.00000 309 7.9484 0.00000 310 7.9521 0.00000 311 7.9812 0.00000 312 8.0158 0.00000 313 8.0281 0.00000 314 8.1019 0.00000 315 8.1160 0.00000 316 8.1453 0.00000 317 8.1613 0.00000 318 8.1877 0.00000 319 8.2103 0.00000 320 8.2157 0.00000 321 8.2852 0.00000 322 8.2885 0.00000 323 8.3835 0.00000 324 8.4257 0.00000 325 8.4429 0.00000 326 8.4802 0.00000 327 8.5010 0.00000 328 8.5511 0.00000 329 8.5792 0.00000 330 8.5809 0.00000 331 8.6159 0.00000 332 8.6683 0.00000 333 8.6889 0.00000 334 8.7413 0.00000 335 8.7426 0.00000 336 8.7780 0.00000 337 8.8172 0.00000 338 8.8268 0.00000 339 8.8488 0.00000 340 8.8684 0.00000 341 8.8970 0.00000 342 8.9331 0.00000 343 8.9379 0.00000 344 9.0164 0.00000 345 9.0652 0.00000 346 9.0870 0.00000 347 9.0995 0.00000 348 9.1360 0.00000 349 9.1828 0.00000 350 9.2079 0.00000 351 9.2357 0.00000 352 9.2606 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9791 2.00000 2 -27.9791 2.00000 3 -27.7441 2.00000 4 -27.7440 2.00000 5 -27.6495 2.00000 6 -27.6495 2.00000 7 -27.6424 2.00000 8 -27.6423 2.00000 9 -23.4000 2.00000 10 -23.3924 2.00000 11 -23.3373 2.00000 12 -23.3295 2.00000 13 -23.1500 2.00000 14 -23.1399 2.00000 15 -23.0871 2.00000 16 -23.0833 2.00000 17 -20.6041 2.00000 18 -20.5955 2.00000 19 -20.3570 2.00000 20 -20.3416 2.00000 21 -19.8526 2.00000 22 -19.8525 2.00000 23 -19.7649 2.00000 24 -19.7624 2.00000 25 -19.7498 2.00000 26 -19.7462 2.00000 27 -19.7314 2.00000 28 -19.7301 2.00000 29 -19.6847 2.00000 30 -19.6716 2.00000 31 -19.6583 2.00000 32 -19.6582 2.00000 33 -19.6216 2.00000 34 -19.5970 2.00000 35 -19.5151 2.00000 36 -19.5144 2.00000 37 -19.4021 2.00000 38 -19.3977 2.00000 39 -19.2258 2.00000 40 -19.1933 2.00000 41 -19.1697 2.00000 42 -19.1344 2.00000 43 -19.1071 2.00000 44 -19.0935 2.00000 45 -19.0921 2.00000 46 -19.0853 2.00000 47 -19.0782 2.00000 48 -19.0707 2.00000 49 -19.0542 2.00000 50 -19.0381 2.00000 51 -19.0242 2.00000 52 -18.9658 2.00000 53 -18.9477 2.00000 54 -18.9210 2.00000 55 -18.9033 2.00000 56 -18.8824 2.00000 57 -18.8762 2.00000 58 -18.8730 2.00000 59 -18.8404 2.00000 60 -18.8299 2.00000 61 -18.7928 2.00000 62 -18.7786 2.00000 63 -13.4209 2.00000 64 -13.4195 2.00000 65 -13.0111 2.00000 66 -13.0074 2.00000 67 -12.9855 2.00000 68 -12.9838 2.00000 69 -12.8579 2.00000 70 -12.8555 2.00000 71 -11.5084 2.00000 72 -11.5072 2.00000 73 -11.4854 2.00000 74 -11.4848 2.00000 75 -11.4496 2.00000 76 -11.4496 2.00000 77 -11.2789 2.00000 78 -11.2761 2.00000 79 -11.2581 2.00000 80 -11.2532 2.00000 81 -11.2530 2.00000 82 -11.2458 2.00000 83 -11.2343 2.00000 84 -11.2333 2.00000 85 -11.1927 2.00000 86 -11.1926 2.00000 87 -11.1613 2.00000 88 -11.1581 2.00000 89 -11.1489 2.00000 90 -11.1470 2.00000 91 -11.1458 2.00000 92 -11.1392 2.00000 93 -11.1301 2.00000 94 -11.1296 2.00000 95 -9.4743 2.00000 96 -9.2570 2.00000 97 -9.2168 2.00000 98 -9.1033 2.00000 99 -9.0727 2.00000 100 -8.9123 2.00000 101 -8.8808 2.00000 102 -8.6298 2.00000 103 -8.4053 2.00000 104 -8.3912 2.00000 105 -8.2836 2.00000 106 -8.2520 2.00000 107 -7.7981 2.00000 108 -7.7904 2.00000 109 -7.7776 2.00000 110 -7.7292 2.00000 111 -7.6331 2.00000 112 -7.5673 2.00000 113 -7.5570 2.00000 114 -7.5565 2.00000 115 -7.5485 2.00000 116 -7.4960 2.00000 117 -7.4848 2.00000 118 -7.4778 2.00000 119 -7.4243 2.00000 120 -7.4183 2.00000 121 -7.3889 2.00000 122 -7.3511 2.00000 123 -7.3144 2.00000 124 -7.2169 2.00000 125 -7.0240 2.00000 126 -6.9495 2.00000 127 -6.9482 2.00000 128 -6.9085 2.00000 129 -6.7754 2.00000 130 -6.7356 2.00000 131 -6.6042 2.00000 132 -6.5863 2.00000 133 -6.5636 2.00000 134 -6.5001 2.00000 135 -6.4962 2.00000 136 -6.4358 2.00000 137 -6.4346 2.00000 138 -6.4123 2.00000 139 -6.2836 2.00000 140 -6.2281 2.00000 141 -6.2196 2.00000 142 -6.1748 2.00000 143 -6.1446 2.00000 144 -6.1246 2.00000 145 -6.0241 2.00000 146 -5.9528 2.00000 147 -5.7966 2.00000 148 -5.7817 2.00000 149 -5.5791 2.00000 150 -5.5663 2.00000 151 -5.4013 2.00000 152 -5.3852 2.00000 153 -5.3003 2.00000 154 -5.2954 2.00000 155 -4.9851 2.00000 156 -4.9403 2.00000 157 -4.8151 2.00000 158 -4.7752 2.00000 159 -4.7478 2.00000 160 -4.5830 2.00000 161 -4.5631 2.00000 162 -4.5334 2.00000 163 -4.4621 2.00000 164 -4.3447 2.00000 165 -4.3102 2.00000 166 -4.2958 2.00000 167 -4.1857 2.00000 168 -4.1107 2.00000 169 -3.9809 2.00000 170 -3.8296 2.00000 171 -3.6556 2.00000 172 -3.6395 2.00000 173 -3.5833 2.00000 174 -3.5343 2.00000 175 -3.5302 2.00000 176 -3.4837 2.00000 177 -3.4490 2.00000 178 -3.4479 2.00000 179 -3.4299 2.00000 180 -3.3793 2.00000 181 -3.3050 2.00000 182 -3.2953 2.00000 183 -3.2617 2.00000 184 -3.2396 2.00000 185 -3.2378 2.00000 186 -3.1722 2.00000 187 -3.1628 2.00000 188 -3.1400 2.00000 189 -3.1314 2.00000 190 -3.1124 2.00000 191 -3.0303 2.00000 192 -3.0091 2.00000 193 -2.9864 2.00000 194 -2.9510 2.00000 195 -2.9466 2.00000 196 -2.9161 2.00000 197 -2.9101 2.00000 198 -2.8913 2.00000 199 -2.8038 2.00000 200 -2.7978 2.00000 201 -2.7361 2.00000 202 -2.6601 2.00000 203 -2.6305 2.00000 204 -2.6266 2.00000 205 -2.6055 2.00000 206 -2.5897 2.00000 207 -2.5816 2.00000 208 -2.4917 2.00000 209 -2.4518 2.00000 210 -2.4288 2.00000 211 -2.4096 2.00000 212 -2.3742 2.00000 213 -2.3492 2.00000 214 -2.3058 2.00000 215 -2.3014 2.00000 216 -2.2926 2.00000 217 -2.2758 2.00000 218 -2.2486 2.00000 219 -2.1037 2.00000 220 -2.0995 2.00000 221 -2.0948 2.00000 222 -2.0142 2.00000 223 -1.9884 2.00000 224 -1.8530 2.00000 225 -1.8258 2.00000 226 -1.8095 2.00000 227 -1.7612 2.00000 228 -1.7503 2.00000 229 -1.6843 2.00000 230 -1.6598 2.00000 231 -1.6321 2.00000 232 -1.6104 2.00000 233 -1.5910 2.00000 234 -1.5611 2.00000 235 -1.5408 2.00000 236 -1.5353 2.00000 237 -1.4853 2.00000 238 -1.4717 2.00000 239 -1.3743 2.00000 240 -1.3688 2.00000 241 -1.3499 2.00000 242 -1.3399 2.00000 243 -1.3375 2.00000 244 -1.2605 2.00000 245 -1.2302 2.00000 246 -1.1593 2.00000 247 -1.1227 2.00000 248 -1.1107 2.00000 249 -1.0688 2.00000 250 -1.0622 2.00000 251 -1.0616 2.00000 252 -1.0547 2.00000 253 -1.0399 2.00000 254 -1.0304 2.00000 255 -0.9919 2.00000 256 -0.9345 2.00000 257 -0.9315 2.00000 258 -0.9298 2.00000 259 -0.9218 2.00000 260 -0.9192 2.00000 261 -0.8737 2.00000 262 -0.8575 2.00000 263 -0.8525 2.00000 264 -0.8492 2.00000 265 -0.8262 2.00000 266 -0.8008 2.00000 267 -0.7950 2.00000 268 -0.7918 2.00000 269 -0.7699 2.00000 270 -0.7467 2.00000 271 -0.7212 2.00000 272 -0.7131 2.00000 273 -0.6933 2.00000 274 -0.6869 2.00000 275 -0.6261 2.00000 276 -0.6070 2.00000 277 -0.5681 2.00000 278 -0.5443 2.00000 279 -0.5029 2.00000 280 -0.4931 2.00000 281 5.0015 0.00000 282 5.1725 0.00000 283 5.2462 0.00000 284 6.0329 0.00000 285 6.2475 0.00000 286 6.4247 0.00000 287 6.5594 0.00000 288 6.6239 0.00000 289 6.7450 0.00000 290 6.7827 0.00000 291 7.0111 0.00000 292 7.0623 0.00000 293 7.1604 0.00000 294 7.2158 0.00000 295 7.2916 0.00000 296 7.3945 0.00000 297 7.4761 0.00000 298 7.4797 0.00000 299 7.4927 0.00000 300 7.5181 0.00000 301 7.5453 0.00000 302 7.6613 0.00000 303 7.6754 0.00000 304 7.7588 0.00000 305 7.7664 0.00000 306 7.7944 0.00000 307 7.8127 0.00000 308 7.8650 0.00000 309 7.8666 0.00000 310 7.9179 0.00000 311 7.9495 0.00000 312 7.9848 0.00000 313 8.0334 0.00000 314 8.0624 0.00000 315 8.0943 0.00000 316 8.1676 0.00000 317 8.2223 0.00000 318 8.2273 0.00000 319 8.2300 0.00000 320 8.2514 0.00000 321 8.2922 0.00000 322 8.3430 0.00000 323 8.3458 0.00000 324 8.4111 0.00000 325 8.4226 0.00000 326 8.4549 0.00000 327 8.4751 0.00000 328 8.5189 0.00000 329 8.5548 0.00000 330 8.5833 0.00000 331 8.5900 0.00000 332 8.6504 0.00000 333 8.7191 0.00000 334 8.7270 0.00000 335 8.7385 0.00000 336 8.7670 0.00000 337 8.7727 0.00000 338 8.7854 0.00000 339 8.7976 0.00000 340 8.9125 0.00000 341 8.9254 0.00000 342 8.9367 0.00000 343 8.9694 0.00000 344 8.9971 0.00000 345 9.0248 0.00000 346 9.0418 0.00000 347 9.0713 0.00000 348 9.1766 0.00000 349 9.1897 0.00000 350 9.2182 0.00000 351 9.2549 0.00000 352 9.2813 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9791 2.00000 2 -27.9791 2.00000 3 -27.7441 2.00000 4 -27.7440 2.00000 5 -27.6495 2.00000 6 -27.6495 2.00000 7 -27.6424 2.00000 8 -27.6424 2.00000 9 -23.4014 2.00000 10 -23.3903 2.00000 11 -23.3352 2.00000 12 -23.3312 2.00000 13 -23.1490 2.00000 14 -23.1414 2.00000 15 -23.0885 2.00000 16 -23.0821 2.00000 17 -20.6006 2.00000 18 -20.5988 2.00000 19 -20.3525 2.00000 20 -20.3462 2.00000 21 -19.8566 2.00000 22 -19.8506 2.00000 23 -19.7919 2.00000 24 -19.7613 2.00000 25 -19.7483 2.00000 26 -19.7307 2.00000 27 -19.7294 2.00000 28 -19.7149 2.00000 29 -19.6836 2.00000 30 -19.6833 2.00000 31 -19.6659 2.00000 32 -19.6249 2.00000 33 -19.6167 2.00000 34 -19.6159 2.00000 35 -19.5493 2.00000 36 -19.4774 2.00000 37 -19.4242 2.00000 38 -19.3732 2.00000 39 -19.2253 2.00000 40 -19.1834 2.00000 41 -19.1640 2.00000 42 -19.1464 2.00000 43 -19.1073 2.00000 44 -19.0980 2.00000 45 -19.0926 2.00000 46 -19.0868 2.00000 47 -19.0778 2.00000 48 -19.0702 2.00000 49 -19.0607 2.00000 50 -19.0375 2.00000 51 -19.0196 2.00000 52 -18.9669 2.00000 53 -18.9472 2.00000 54 -18.9215 2.00000 55 -18.9065 2.00000 56 -18.8827 2.00000 57 -18.8764 2.00000 58 -18.8748 2.00000 59 -18.8425 2.00000 60 -18.8273 2.00000 61 -18.7904 2.00000 62 -18.7793 2.00000 63 -13.4241 2.00000 64 -13.4239 2.00000 65 -13.0075 2.00000 66 -13.0040 2.00000 67 -12.9815 2.00000 68 -12.9815 2.00000 69 -12.8576 2.00000 70 -12.8556 2.00000 71 -11.5094 2.00000 72 -11.5084 2.00000 73 -11.4863 2.00000 74 -11.4846 2.00000 75 -11.4546 2.00000 76 -11.4542 2.00000 77 -11.2763 2.00000 78 -11.2728 2.00000 79 -11.2586 2.00000 80 -11.2525 2.00000 81 -11.2517 2.00000 82 -11.2460 2.00000 83 -11.2359 2.00000 84 -11.2340 2.00000 85 -11.1929 2.00000 86 -11.1913 2.00000 87 -11.1611 2.00000 88 -11.1583 2.00000 89 -11.1492 2.00000 90 -11.1479 2.00000 91 -11.1441 2.00000 92 -11.1402 2.00000 93 -11.1301 2.00000 94 -11.1288 2.00000 95 -9.3858 2.00000 96 -9.2425 2.00000 97 -9.1657 2.00000 98 -9.1522 2.00000 99 -8.9877 2.00000 100 -8.9616 2.00000 101 -8.9364 2.00000 102 -8.8048 2.00000 103 -8.3979 2.00000 104 -8.3941 2.00000 105 -8.2772 2.00000 106 -8.2688 2.00000 107 -7.7812 2.00000 108 -7.7810 2.00000 109 -7.7725 2.00000 110 -7.7679 2.00000 111 -7.6300 2.00000 112 -7.5971 2.00000 113 -7.5545 2.00000 114 -7.5451 2.00000 115 -7.5308 2.00000 116 -7.4918 2.00000 117 -7.4891 2.00000 118 -7.4583 2.00000 119 -7.4572 2.00000 120 -7.4026 2.00000 121 -7.3719 2.00000 122 -7.3209 2.00000 123 -7.2958 2.00000 124 -7.2231 2.00000 125 -7.0198 2.00000 126 -7.0133 2.00000 127 -6.8828 2.00000 128 -6.8460 2.00000 129 -6.7328 2.00000 130 -6.7285 2.00000 131 -6.6227 2.00000 132 -6.5910 2.00000 133 -6.5686 2.00000 134 -6.4981 2.00000 135 -6.4817 2.00000 136 -6.4193 2.00000 137 -6.3701 2.00000 138 -6.3495 2.00000 139 -6.3282 2.00000 140 -6.3165 2.00000 141 -6.2898 2.00000 142 -6.1793 2.00000 143 -6.1589 2.00000 144 -6.1500 2.00000 145 -5.9856 2.00000 146 -5.9830 2.00000 147 -5.8189 2.00000 148 -5.7466 2.00000 149 -5.5961 2.00000 150 -5.5842 2.00000 151 -5.3925 2.00000 152 -5.3100 2.00000 153 -5.2947 2.00000 154 -5.2938 2.00000 155 -5.0243 2.00000 156 -4.9491 2.00000 157 -4.8644 2.00000 158 -4.7426 2.00000 159 -4.6924 2.00000 160 -4.6567 2.00000 161 -4.5268 2.00000 162 -4.5038 2.00000 163 -4.4635 2.00000 164 -4.3308 2.00000 165 -4.3220 2.00000 166 -4.2705 2.00000 167 -4.2059 2.00000 168 -4.1036 2.00000 169 -3.9441 2.00000 170 -3.9223 2.00000 171 -3.6610 2.00000 172 -3.6036 2.00000 173 -3.5758 2.00000 174 -3.5711 2.00000 175 -3.5270 2.00000 176 -3.4782 2.00000 177 -3.4478 2.00000 178 -3.4239 2.00000 179 -3.4211 2.00000 180 -3.3955 2.00000 181 -3.2578 2.00000 182 -3.2423 2.00000 183 -3.2289 2.00000 184 -3.2007 2.00000 185 -3.1850 2.00000 186 -3.1835 2.00000 187 -3.1608 2.00000 188 -3.1272 2.00000 189 -3.1181 2.00000 190 -3.1026 2.00000 191 -3.0922 2.00000 192 -3.0258 2.00000 193 -3.0247 2.00000 194 -2.9828 2.00000 195 -2.9562 2.00000 196 -2.8949 2.00000 197 -2.8636 2.00000 198 -2.8595 2.00000 199 -2.8514 2.00000 200 -2.7920 2.00000 201 -2.7355 2.00000 202 -2.7105 2.00000 203 -2.6673 2.00000 204 -2.6626 2.00000 205 -2.6604 2.00000 206 -2.5995 2.00000 207 -2.5637 2.00000 208 -2.5619 2.00000 209 -2.4661 2.00000 210 -2.4542 2.00000 211 -2.4250 2.00000 212 -2.4069 2.00000 213 -2.3237 2.00000 214 -2.2953 2.00000 215 -2.2643 2.00000 216 -2.2554 2.00000 217 -2.2423 2.00000 218 -2.2041 2.00000 219 -2.1084 2.00000 220 -2.0654 2.00000 221 -2.0417 2.00000 222 -2.0096 2.00000 223 -1.8508 2.00000 224 -1.8348 2.00000 225 -1.8276 2.00000 226 -1.8169 2.00000 227 -1.8139 2.00000 228 -1.7105 2.00000 229 -1.7080 2.00000 230 -1.6743 2.00000 231 -1.6543 2.00000 232 -1.6181 2.00000 233 -1.6127 2.00000 234 -1.6067 2.00000 235 -1.5831 2.00000 236 -1.5804 2.00000 237 -1.5243 2.00000 238 -1.4846 2.00000 239 -1.3782 2.00000 240 -1.3469 2.00000 241 -1.3446 2.00000 242 -1.3379 2.00000 243 -1.2556 2.00000 244 -1.2379 2.00000 245 -1.1896 2.00000 246 -1.1557 2.00000 247 -1.1416 2.00000 248 -1.1397 2.00000 249 -1.1081 2.00000 250 -1.0738 2.00000 251 -1.0647 2.00000 252 -1.0509 2.00000 253 -1.0204 2.00000 254 -0.9934 2.00000 255 -0.9859 2.00000 256 -0.9803 2.00000 257 -0.9577 2.00000 258 -0.9283 2.00000 259 -0.9278 2.00000 260 -0.9254 2.00000 261 -0.9079 2.00000 262 -0.8475 2.00000 263 -0.8473 2.00000 264 -0.8325 2.00000 265 -0.8312 2.00000 266 -0.8257 2.00000 267 -0.7974 2.00000 268 -0.7949 2.00000 269 -0.7686 2.00000 270 -0.7648 2.00000 271 -0.7622 2.00000 272 -0.7318 2.00000 273 -0.7085 2.00000 274 -0.6594 2.00000 275 -0.6074 2.00000 276 -0.5784 2.00000 277 -0.5722 2.00000 278 -0.5673 2.00000 279 -0.5105 2.00000 280 -0.4826 2.00000 281 5.0696 0.00000 282 5.1729 0.00000 283 5.9166 0.00000 284 6.0254 0.00000 285 6.0732 0.00000 286 6.1461 0.00000 287 6.5711 0.00000 288 6.6282 0.00000 289 6.7144 0.00000 290 6.8712 0.00000 291 6.9093 0.00000 292 6.9922 0.00000 293 7.0214 0.00000 294 7.0554 0.00000 295 7.2477 0.00000 296 7.2889 0.00000 297 7.3170 0.00000 298 7.4492 0.00000 299 7.4834 0.00000 300 7.4943 0.00000 301 7.5350 0.00000 302 7.5875 0.00000 303 7.6373 0.00000 304 7.7203 0.00000 305 7.7220 0.00000 306 7.7324 0.00000 307 7.8565 0.00000 308 7.8816 0.00000 309 7.9485 0.00000 310 7.9696 0.00000 311 7.9937 0.00000 312 8.0330 0.00000 313 8.0512 0.00000 314 8.0572 0.00000 315 8.0943 0.00000 316 8.1092 0.00000 317 8.1177 0.00000 318 8.1909 0.00000 319 8.2409 0.00000 320 8.3082 0.00000 321 8.3202 0.00000 322 8.3440 0.00000 323 8.4002 0.00000 324 8.4469 0.00000 325 8.5049 0.00000 326 8.5218 0.00000 327 8.5230 0.00000 328 8.5291 0.00000 329 8.5658 0.00000 330 8.6543 0.00000 331 8.6598 0.00000 332 8.6797 0.00000 333 8.7081 0.00000 334 8.7253 0.00000 335 8.8213 0.00000 336 8.8342 0.00000 337 8.8402 0.00000 338 8.8603 0.00000 339 8.9062 0.00000 340 8.9247 0.00000 341 8.9607 0.00000 342 8.9643 0.00000 343 8.9913 0.00000 344 9.0562 0.00000 345 9.0699 0.00000 346 9.1005 0.00000 347 9.1270 0.00000 348 9.1497 0.00000 349 9.1749 0.00000 350 9.1873 0.00000 351 9.2627 0.00000 352 9.2886 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9791 2.00000 2 -27.9791 2.00000 3 -27.7441 2.00000 4 -27.7440 2.00000 5 -27.6495 2.00000 6 -27.6495 2.00000 7 -27.6424 2.00000 8 -27.6424 2.00000 9 -23.4006 2.00000 10 -23.3912 2.00000 11 -23.3362 2.00000 12 -23.3303 2.00000 13 -23.1497 2.00000 14 -23.1408 2.00000 15 -23.0879 2.00000 16 -23.0828 2.00000 17 -20.6008 2.00000 18 -20.5990 2.00000 19 -20.3526 2.00000 20 -20.3464 2.00000 21 -19.8562 2.00000 22 -19.8537 2.00000 23 -19.7823 2.00000 24 -19.7628 2.00000 25 -19.7524 2.00000 26 -19.7330 2.00000 27 -19.7284 2.00000 28 -19.7124 2.00000 29 -19.6991 2.00000 30 -19.6757 2.00000 31 -19.6564 2.00000 32 -19.6371 2.00000 33 -19.6162 2.00000 34 -19.6120 2.00000 35 -19.5459 2.00000 36 -19.4780 2.00000 37 -19.4254 2.00000 38 -19.3723 2.00000 39 -19.2249 2.00000 40 -19.1887 2.00000 41 -19.1662 2.00000 42 -19.1415 2.00000 43 -19.1055 2.00000 44 -19.0976 2.00000 45 -19.0944 2.00000 46 -19.0825 2.00000 47 -19.0802 2.00000 48 -19.0702 2.00000 49 -19.0571 2.00000 50 -19.0411 2.00000 51 -19.0223 2.00000 52 -18.9664 2.00000 53 -18.9471 2.00000 54 -18.9210 2.00000 55 -18.9073 2.00000 56 -18.8822 2.00000 57 -18.8758 2.00000 58 -18.8756 2.00000 59 -18.8415 2.00000 60 -18.8287 2.00000 61 -18.7912 2.00000 62 -18.7788 2.00000 63 -13.4243 2.00000 64 -13.4238 2.00000 65 -13.0061 2.00000 66 -13.0055 2.00000 67 -12.9815 2.00000 68 -12.9813 2.00000 69 -12.8567 2.00000 70 -12.8563 2.00000 71 -11.5092 2.00000 72 -11.5088 2.00000 73 -11.4859 2.00000 74 -11.4849 2.00000 75 -11.4546 2.00000 76 -11.4542 2.00000 77 -11.2745 2.00000 78 -11.2745 2.00000 79 -11.2584 2.00000 80 -11.2578 2.00000 81 -11.2456 2.00000 82 -11.2451 2.00000 83 -11.2367 2.00000 84 -11.2360 2.00000 85 -11.1921 2.00000 86 -11.1919 2.00000 87 -11.1601 2.00000 88 -11.1598 2.00000 89 -11.1486 2.00000 90 -11.1483 2.00000 91 -11.1424 2.00000 92 -11.1423 2.00000 93 -11.1294 2.00000 94 -11.1292 2.00000 95 -9.3898 2.00000 96 -9.2229 2.00000 97 -9.1692 2.00000 98 -9.1517 2.00000 99 -8.9876 2.00000 100 -8.9662 2.00000 101 -8.9532 2.00000 102 -8.7958 2.00000 103 -8.3982 2.00000 104 -8.3948 2.00000 105 -8.2768 2.00000 106 -8.2669 2.00000 107 -7.7822 2.00000 108 -7.7817 2.00000 109 -7.7794 2.00000 110 -7.7549 2.00000 111 -7.6274 2.00000 112 -7.6126 2.00000 113 -7.5599 2.00000 114 -7.5353 2.00000 115 -7.5299 2.00000 116 -7.4865 2.00000 117 -7.4787 2.00000 118 -7.4725 2.00000 119 -7.4249 2.00000 120 -7.4248 2.00000 121 -7.3750 2.00000 122 -7.3207 2.00000 123 -7.3106 2.00000 124 -7.2105 2.00000 125 -7.0671 2.00000 126 -6.9949 2.00000 127 -6.8749 2.00000 128 -6.8534 2.00000 129 -6.7127 2.00000 130 -6.6740 2.00000 131 -6.6424 2.00000 132 -6.6409 2.00000 133 -6.5281 2.00000 134 -6.5218 2.00000 135 -6.4912 2.00000 136 -6.4283 2.00000 137 -6.3550 2.00000 138 -6.3533 2.00000 139 -6.3506 2.00000 140 -6.3016 2.00000 141 -6.2538 2.00000 142 -6.1806 2.00000 143 -6.1746 2.00000 144 -6.1581 2.00000 145 -6.0022 2.00000 146 -5.9662 2.00000 147 -5.7968 2.00000 148 -5.7671 2.00000 149 -5.5952 2.00000 150 -5.5647 2.00000 151 -5.3920 2.00000 152 -5.3260 2.00000 153 -5.3047 2.00000 154 -5.2929 2.00000 155 -4.9906 2.00000 156 -4.9897 2.00000 157 -4.8263 2.00000 158 -4.7743 2.00000 159 -4.7074 2.00000 160 -4.6048 2.00000 161 -4.5259 2.00000 162 -4.5230 2.00000 163 -4.4790 2.00000 164 -4.3418 2.00000 165 -4.3051 2.00000 166 -4.2868 2.00000 167 -4.2050 2.00000 168 -4.1067 2.00000 169 -3.9347 2.00000 170 -3.9245 2.00000 171 -3.6643 2.00000 172 -3.6234 2.00000 173 -3.5954 2.00000 174 -3.5203 2.00000 175 -3.5148 2.00000 176 -3.4995 2.00000 177 -3.4471 2.00000 178 -3.4237 2.00000 179 -3.4225 2.00000 180 -3.3995 2.00000 181 -3.2612 2.00000 182 -3.2292 2.00000 183 -3.2155 2.00000 184 -3.2101 2.00000 185 -3.1717 2.00000 186 -3.1681 2.00000 187 -3.1473 2.00000 188 -3.1351 2.00000 189 -3.1252 2.00000 190 -3.1104 2.00000 191 -3.1078 2.00000 192 -3.0574 2.00000 193 -3.0520 2.00000 194 -2.9291 2.00000 195 -2.9117 2.00000 196 -2.9079 2.00000 197 -2.8745 2.00000 198 -2.8516 2.00000 199 -2.8172 2.00000 200 -2.7944 2.00000 201 -2.7354 2.00000 202 -2.7319 2.00000 203 -2.7069 2.00000 204 -2.6853 2.00000 205 -2.6355 2.00000 206 -2.6237 2.00000 207 -2.5756 2.00000 208 -2.5695 2.00000 209 -2.4375 2.00000 210 -2.4234 2.00000 211 -2.4167 2.00000 212 -2.3630 2.00000 213 -2.3299 2.00000 214 -2.3212 2.00000 215 -2.2821 2.00000 216 -2.2544 2.00000 217 -2.2358 2.00000 218 -2.2302 2.00000 219 -2.1068 2.00000 220 -2.0751 2.00000 221 -2.0346 2.00000 222 -2.0075 2.00000 223 -1.8489 2.00000 224 -1.8427 2.00000 225 -1.8335 2.00000 226 -1.8307 2.00000 227 -1.8075 2.00000 228 -1.7158 2.00000 229 -1.7045 2.00000 230 -1.6787 2.00000 231 -1.6415 2.00000 232 -1.6162 2.00000 233 -1.6161 2.00000 234 -1.5961 2.00000 235 -1.5796 2.00000 236 -1.5772 2.00000 237 -1.5109 2.00000 238 -1.5069 2.00000 239 -1.3632 2.00000 240 -1.3557 2.00000 241 -1.3550 2.00000 242 -1.3401 2.00000 243 -1.2549 2.00000 244 -1.2492 2.00000 245 -1.2160 2.00000 246 -1.1559 2.00000 247 -1.1225 2.00000 248 -1.1116 2.00000 249 -1.0875 2.00000 250 -1.0804 2.00000 251 -1.0746 2.00000 252 -1.0545 2.00000 253 -1.0339 2.00000 254 -1.0208 2.00000 255 -0.9697 2.00000 256 -0.9581 2.00000 257 -0.9514 2.00000 258 -0.9401 2.00000 259 -0.9191 2.00000 260 -0.9090 2.00000 261 -0.8950 2.00000 262 -0.8676 2.00000 263 -0.8479 2.00000 264 -0.8355 2.00000 265 -0.8343 2.00000 266 -0.8209 2.00000 267 -0.8003 2.00000 268 -0.7879 2.00000 269 -0.7726 2.00000 270 -0.7538 2.00000 271 -0.7489 2.00000 272 -0.7473 2.00000 273 -0.7008 2.00000 274 -0.6920 2.00000 275 -0.6315 2.00000 276 -0.5843 2.00000 277 -0.5650 2.00000 278 -0.5297 2.00000 279 -0.5112 2.00000 280 -0.5004 2.00000 281 5.2069 0.00000 282 5.3195 0.00000 283 5.6424 0.00000 284 5.6920 0.00000 285 6.2742 0.00000 286 6.3257 0.00000 287 6.3892 0.00000 288 6.4801 0.00000 289 6.7456 0.00000 290 6.8138 0.00000 291 6.8925 0.00000 292 7.0840 0.00000 293 7.1202 0.00000 294 7.2341 0.00000 295 7.2577 0.00000 296 7.3149 0.00000 297 7.3195 0.00000 298 7.3979 0.00000 299 7.4468 0.00000 300 7.5451 0.00000 301 7.5461 0.00000 302 7.5576 0.00000 303 7.6668 0.00000 304 7.7483 0.00000 305 7.7877 0.00000 306 7.7967 0.00000 307 7.8623 0.00000 308 7.9213 0.00000 309 7.9375 0.00000 310 7.9487 0.00000 311 7.9835 0.00000 312 8.0267 0.00000 313 8.0416 0.00000 314 8.0748 0.00000 315 8.0970 0.00000 316 8.1172 0.00000 317 8.1313 0.00000 318 8.1725 0.00000 319 8.2095 0.00000 320 8.2345 0.00000 321 8.2679 0.00000 322 8.2939 0.00000 323 8.3516 0.00000 324 8.4509 0.00000 325 8.4596 0.00000 326 8.4613 0.00000 327 8.5091 0.00000 328 8.5477 0.00000 329 8.6047 0.00000 330 8.6191 0.00000 331 8.6778 0.00000 332 8.6996 0.00000 333 8.7310 0.00000 334 8.7631 0.00000 335 8.7769 0.00000 336 8.7963 0.00000 337 8.8048 0.00000 338 8.8501 0.00000 339 8.8830 0.00000 340 8.8996 0.00000 341 8.9998 0.00000 342 9.0052 0.00000 343 9.0430 0.00000 344 9.0477 0.00000 345 9.0692 0.00000 346 9.1017 0.00000 347 9.1502 0.00000 348 9.1611 0.00000 349 9.1788 0.00000 350 9.2235 0.00000 351 9.2758 0.00000 352 9.2817 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9791 2.00000 2 -27.9791 2.00000 3 -27.7441 2.00000 4 -27.7440 2.00000 5 -27.6495 2.00000 6 -27.6495 2.00000 7 -27.6424 2.00000 8 -27.6424 2.00000 9 -23.3997 2.00000 10 -23.3921 2.00000 11 -23.3372 2.00000 12 -23.3294 2.00000 13 -23.1503 2.00000 14 -23.1401 2.00000 15 -23.0873 2.00000 16 -23.0834 2.00000 17 -20.6008 2.00000 18 -20.5989 2.00000 19 -20.3525 2.00000 20 -20.3464 2.00000 21 -19.8585 2.00000 22 -19.8531 2.00000 23 -19.7662 2.00000 24 -19.7650 2.00000 25 -19.7611 2.00000 26 -19.7319 2.00000 27 -19.7314 2.00000 28 -19.7145 2.00000 29 -19.7068 2.00000 30 -19.6731 2.00000 31 -19.6471 2.00000 32 -19.6405 2.00000 33 -19.6165 2.00000 34 -19.6092 2.00000 35 -19.5488 2.00000 36 -19.4795 2.00000 37 -19.4254 2.00000 38 -19.3703 2.00000 39 -19.2242 2.00000 40 -19.1928 2.00000 41 -19.1702 2.00000 42 -19.1355 2.00000 43 -19.1058 2.00000 44 -19.0964 2.00000 45 -19.0948 2.00000 46 -19.0829 2.00000 47 -19.0781 2.00000 48 -19.0689 2.00000 49 -19.0566 2.00000 50 -19.0411 2.00000 51 -19.0251 2.00000 52 -18.9671 2.00000 53 -18.9473 2.00000 54 -18.9209 2.00000 55 -18.9081 2.00000 56 -18.8822 2.00000 57 -18.8758 2.00000 58 -18.8748 2.00000 59 -18.8398 2.00000 60 -18.8301 2.00000 61 -18.7919 2.00000 62 -18.7783 2.00000 63 -13.4247 2.00000 64 -13.4234 2.00000 65 -13.0066 2.00000 66 -13.0051 2.00000 67 -12.9824 2.00000 68 -12.9802 2.00000 69 -12.8578 2.00000 70 -12.8552 2.00000 71 -11.5092 2.00000 72 -11.5090 2.00000 73 -11.4873 2.00000 74 -11.4835 2.00000 75 -11.4545 2.00000 76 -11.4543 2.00000 77 -11.2760 2.00000 78 -11.2728 2.00000 79 -11.2579 2.00000 80 -11.2532 2.00000 81 -11.2530 2.00000 82 -11.2457 2.00000 83 -11.2353 2.00000 84 -11.2349 2.00000 85 -11.1925 2.00000 86 -11.1924 2.00000 87 -11.1614 2.00000 88 -11.1580 2.00000 89 -11.1505 2.00000 90 -11.1470 2.00000 91 -11.1447 2.00000 92 -11.1396 2.00000 93 -11.1301 2.00000 94 -11.1285 2.00000 95 -9.3929 2.00000 96 -9.2113 2.00000 97 -9.1528 2.00000 98 -9.1477 2.00000 99 -9.0336 2.00000 100 -8.9791 2.00000 101 -8.9283 2.00000 102 -8.7888 2.00000 103 -8.3996 2.00000 104 -8.3965 2.00000 105 -8.2760 2.00000 106 -8.2654 2.00000 107 -7.7866 2.00000 108 -7.7805 2.00000 109 -7.7744 2.00000 110 -7.7379 2.00000 111 -7.6314 2.00000 112 -7.6202 2.00000 113 -7.5514 2.00000 114 -7.5506 2.00000 115 -7.5402 2.00000 116 -7.4942 2.00000 117 -7.4922 2.00000 118 -7.4343 2.00000 119 -7.4235 2.00000 120 -7.4073 2.00000 121 -7.3989 2.00000 122 -7.3447 2.00000 123 -7.3110 2.00000 124 -7.2126 2.00000 125 -7.0488 2.00000 126 -6.9820 2.00000 127 -6.8457 2.00000 128 -6.8246 2.00000 129 -6.7520 2.00000 130 -6.7439 2.00000 131 -6.6459 2.00000 132 -6.5847 2.00000 133 -6.5620 2.00000 134 -6.5198 2.00000 135 -6.4897 2.00000 136 -6.4235 2.00000 137 -6.3594 2.00000 138 -6.3411 2.00000 139 -6.3386 2.00000 140 -6.2986 2.00000 141 -6.2453 2.00000 142 -6.2167 2.00000 143 -6.1575 2.00000 144 -6.1517 2.00000 145 -6.0230 2.00000 146 -5.9406 2.00000 147 -5.7893 2.00000 148 -5.7819 2.00000 149 -5.5931 2.00000 150 -5.5476 2.00000 151 -5.3920 2.00000 152 -5.3633 2.00000 153 -5.2945 2.00000 154 -5.2776 2.00000 155 -5.0152 2.00000 156 -4.9719 2.00000 157 -4.8316 2.00000 158 -4.7639 2.00000 159 -4.7222 2.00000 160 -4.5677 2.00000 161 -4.5306 2.00000 162 -4.5162 2.00000 163 -4.5023 2.00000 164 -4.3552 2.00000 165 -4.3321 2.00000 166 -4.2648 2.00000 167 -4.2191 2.00000 168 -4.0971 2.00000 169 -3.9251 2.00000 170 -3.9209 2.00000 171 -3.6675 2.00000 172 -3.6605 2.00000 173 -3.5612 2.00000 174 -3.5219 2.00000 175 -3.5135 2.00000 176 -3.4898 2.00000 177 -3.4590 2.00000 178 -3.4301 2.00000 179 -3.4229 2.00000 180 -3.4064 2.00000 181 -3.2293 2.00000 182 -3.2198 2.00000 183 -3.2161 2.00000 184 -3.2141 2.00000 185 -3.1772 2.00000 186 -3.1736 2.00000 187 -3.1336 2.00000 188 -3.1155 2.00000 189 -3.1139 2.00000 190 -3.1072 2.00000 191 -3.0730 2.00000 192 -3.0518 2.00000 193 -3.0399 2.00000 194 -3.0134 2.00000 195 -2.9768 2.00000 196 -2.8959 2.00000 197 -2.8726 2.00000 198 -2.8322 2.00000 199 -2.7994 2.00000 200 -2.7951 2.00000 201 -2.7181 2.00000 202 -2.7085 2.00000 203 -2.6938 2.00000 204 -2.6908 2.00000 205 -2.6716 2.00000 206 -2.5851 2.00000 207 -2.5806 2.00000 208 -2.5670 2.00000 209 -2.4665 2.00000 210 -2.4416 2.00000 211 -2.4232 2.00000 212 -2.3718 2.00000 213 -2.3457 2.00000 214 -2.2942 2.00000 215 -2.2807 2.00000 216 -2.2438 2.00000 217 -2.2412 2.00000 218 -2.2226 2.00000 219 -2.1037 2.00000 220 -2.0691 2.00000 221 -2.0525 2.00000 222 -2.0102 2.00000 223 -1.8587 2.00000 224 -1.8452 2.00000 225 -1.8383 2.00000 226 -1.8322 2.00000 227 -1.8033 2.00000 228 -1.7101 2.00000 229 -1.6987 2.00000 230 -1.6883 2.00000 231 -1.6295 2.00000 232 -1.6285 2.00000 233 -1.5922 2.00000 234 -1.5908 2.00000 235 -1.5823 2.00000 236 -1.5792 2.00000 237 -1.5294 2.00000 238 -1.4883 2.00000 239 -1.3753 2.00000 240 -1.3632 2.00000 241 -1.3564 2.00000 242 -1.3385 2.00000 243 -1.2849 2.00000 244 -1.2718 2.00000 245 -1.1832 2.00000 246 -1.1542 2.00000 247 -1.1088 2.00000 248 -1.1086 2.00000 249 -1.0845 2.00000 250 -1.0685 2.00000 251 -1.0632 2.00000 252 -1.0607 2.00000 253 -1.0471 2.00000 254 -1.0071 2.00000 255 -0.9683 2.00000 256 -0.9543 2.00000 257 -0.9524 2.00000 258 -0.9370 2.00000 259 -0.9272 2.00000 260 -0.8989 2.00000 261 -0.8982 2.00000 262 -0.8566 2.00000 263 -0.8482 2.00000 264 -0.8399 2.00000 265 -0.8323 2.00000 266 -0.8196 2.00000 267 -0.8172 2.00000 268 -0.8162 2.00000 269 -0.7737 2.00000 270 -0.7532 2.00000 271 -0.7417 2.00000 272 -0.7294 2.00000 273 -0.6981 2.00000 274 -0.6911 2.00000 275 -0.6463 2.00000 276 -0.5993 2.00000 277 -0.5576 2.00000 278 -0.5405 2.00000 279 -0.4970 2.00000 280 -0.4932 2.00000 281 5.2932 0.00000 282 5.3534 0.00000 283 5.7074 0.00000 284 5.8115 0.00000 285 5.8773 0.00000 286 6.0980 0.00000 287 6.4392 0.00000 288 6.5905 0.00000 289 6.6186 0.00000 290 6.7896 0.00000 291 7.0610 0.00000 292 7.1038 0.00000 293 7.1617 0.00000 294 7.2492 0.00000 295 7.2497 0.00000 296 7.2780 0.00000 297 7.3944 0.00000 298 7.4265 0.00000 299 7.4665 0.00000 300 7.4970 0.00000 301 7.5960 0.00000 302 7.7055 0.00000 303 7.7443 0.00000 304 7.7622 0.00000 305 7.7691 0.00000 306 7.8461 0.00000 307 7.8762 0.00000 308 7.8926 0.00000 309 7.8946 0.00000 310 7.9719 0.00000 311 7.9858 0.00000 312 8.0367 0.00000 313 8.0510 0.00000 314 8.0534 0.00000 315 8.0776 0.00000 316 8.1378 0.00000 317 8.1545 0.00000 318 8.1617 0.00000 319 8.2070 0.00000 320 8.2189 0.00000 321 8.2482 0.00000 322 8.2792 0.00000 323 8.2857 0.00000 324 8.2941 0.00000 325 8.4241 0.00000 326 8.5219 0.00000 327 8.5245 0.00000 328 8.6040 0.00000 329 8.6112 0.00000 330 8.6250 0.00000 331 8.6718 0.00000 332 8.6762 0.00000 333 8.7178 0.00000 334 8.7325 0.00000 335 8.7530 0.00000 336 8.7795 0.00000 337 8.7842 0.00000 338 8.7859 0.00000 339 8.8490 0.00000 340 8.9818 0.00000 341 8.9885 0.00000 342 8.9995 0.00000 343 9.0515 0.00000 344 9.0709 0.00000 345 9.1089 0.00000 346 9.1328 0.00000 347 9.1411 0.00000 348 9.1779 0.00000 349 9.1827 0.00000 350 9.2073 0.00000 351 9.2993 0.00000 352 9.3313 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.154 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.154 -2.163 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.724 -0.000 -0.000 -16.478 -0.000 -0.000 -0.000 -0.001 -0.000 -16.726 0.002 -0.000 -16.481 0.002 -0.002 -0.003 -0.000 0.002 -16.725 -0.000 0.002 -16.479 0.000 0.000 -16.478 -0.000 -0.000 -16.229 -0.000 -0.000 -0.000 -0.001 -0.000 -16.481 0.002 -0.000 -16.231 0.002 -0.002 -0.003 -0.000 0.002 -16.479 -0.000 0.002 -16.230 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.002 0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.009 -0.050 0.000 0.009 0.051 0.000 0.000 0.001 -0.001 0.000 -0.006 0.228 0.000 0.059 0.080 0.000 -0.053 -0.052 0.000 0.000 0.002 0.001 -0.000 0.000 0.000 3.397 0.000 0.000 -1.372 0.000 0.000 0.045 0.009 0.000 0.000 0.000 -0.009 0.059 0.000 3.328 0.068 0.000 -1.332 -0.049 0.000 0.000 0.029 -0.010 -0.011 -0.050 0.080 0.000 0.068 3.325 0.000 -0.049 -1.315 0.000 0.000 -0.031 -0.019 0.006 0.000 0.000 -1.372 0.000 0.000 1.358 0.000 0.000 -0.034 -0.008 0.000 0.000 0.000 0.009 -0.053 0.000 -1.332 -0.049 0.000 1.345 0.030 0.000 0.000 -0.024 0.014 0.010 0.051 -0.052 0.000 -0.049 -1.315 0.000 0.030 1.315 0.000 0.000 0.024 0.017 -0.001 0.000 0.000 0.045 0.000 0.000 -0.034 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.029 -0.031 0.000 -0.024 0.024 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.010 -0.019 0.000 0.014 0.017 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.011 0.006 0.000 0.010 -0.001 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2964069 Edisp (eV): -12.29029 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1148.32776 1148.32776 1148.32776 Ewald -5175.94066 -7791.68645 -7967.38284 -0.00000 -0.00000 307.95736 Hartree 5834.60857 4116.11454 4149.95413 -0.00001 0.00001 275.26362 E(xc) -2508.19764 -2513.69655 -2513.66065 0.00015 0.00001 0.58075 Local -8865.00433 -4750.05938 -4597.38752 0.00182 0.00002 -597.38995 n-local -687.37712 -694.03725 -698.07843 -0.01375 -0.00045 -1.17349 augment 153.49009 166.83069 164.98083 -0.00122 -0.00005 1.75027 Kinetic 10111.75505 10331.42134 10326.90543 0.06018 0.00540 12.73269 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.02619 -13.18030 -14.03140 -0.00000 0.00000 0.20827 ------------------------------------------------------------------------------------- Total -1.36447 0.03441 -0.37270 0.00000 0.00000 -0.07048 in kB -1.45383 0.03666 -0.39711 0.00000 0.00000 -0.07509 external pressure = -0.60 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1503.69 direct lattice vectors reciprocal lattice vectors 19.476722791 0.000000000 -0.039790800 0.051352477 -0.060861502 0.004472388 9.738361396 8.215374048 -0.019895400 0.000000000 0.121723003 0.000000000 -0.818599445 0.000000000 9.399253000 0.000217396 0.000000000 0.106410367 length of vectors 19.476763437 12.740818233 9.434832378 0.079757141 0.121723003 0.106410589 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.144E+03 0.894E-05 0.545E+02 0.143E+03 0.219E-10 -.547E+02 0.121E+01 0.000E+00 0.263E+00 0.708E-02 -.105E-06 0.198E-02 0.144E+03 -.894E-05 -.545E+02 -.143E+03 -.209E-10 0.547E+02 -.121E+01 0.000E+00 -.263E+00 -.708E-02 0.105E-06 -.198E-02 -.145E+03 -.607E-05 0.679E+02 0.144E+03 -.105E-10 -.679E+02 0.111E+01 0.000E+00 -.502E-01 -.714E-02 0.212E-07 -.467E-02 0.145E+03 0.607E-05 -.679E+02 -.144E+03 0.269E-10 0.679E+02 -.111E+01 0.000E+00 0.502E-01 0.714E-02 -.212E-07 0.467E-02 -.335E+02 -.791E+02 -.671E+02 0.329E+02 0.784E+02 0.674E+02 0.555E+00 0.675E+00 -.230E+00 0.188E-02 -.176E-03 -.233E-02 0.335E+02 -.791E+02 0.671E+02 -.329E+02 0.784E+02 -.674E+02 -.555E+00 0.675E+00 0.230E+00 -.188E-02 -.176E-03 0.233E-02 0.335E+02 0.791E+02 0.671E+02 -.329E+02 -.784E+02 -.674E+02 -.555E+00 -.675E+00 0.230E+00 -.188E-02 0.176E-03 0.233E-02 -.335E+02 0.791E+02 -.671E+02 0.329E+02 -.784E+02 0.674E+02 0.555E+00 -.675E+00 -.230E+00 0.188E-02 0.176E-03 -.233E-02 -.523E-13 -.268E-13 -.290E-11 -.503E-12 0.160E-12 -.797E-12 0.207E-24 0.000E+00 0.000E+00 -.101E-12 -.415E-12 -.393E-13 0.108E-12 0.104E-13 -.104E-13 0.619E-12 0.587E-12 0.154E-12 0.328E-23 0.000E+00 0.000E+00 0.456E-12 0.508E-12 -.150E-12 -.491E-13 -.288E-13 -.228E-13 -.815E-12 0.790E-12 -.218E-11 0.317E-24 0.000E+00 -.465E-24 -.504E-12 -.505E-12 0.121E-11 -.704E-12 -.284E-12 0.213E-11 -.557E-12 -.955E-12 -.213E-11 -.801E-24 0.000E+00 0.000E+00 0.251E-13 0.490E-12 0.841E-12 0.211E+01 0.305E+01 -.360E+00 -.218E+01 -.274E+01 0.115E+00 0.792E-01 -.396E+00 0.233E+00 0.139E-04 -.149E-02 0.729E-03 -.211E+01 0.305E+01 0.360E+00 0.218E+01 -.274E+01 -.115E+00 -.792E-01 -.396E+00 -.233E+00 -.139E-04 -.149E-02 -.729E-03 -.211E+01 -.305E+01 0.360E+00 0.218E+01 0.274E+01 -.115E+00 -.792E-01 0.396E+00 -.233E+00 -.139E-04 0.149E-02 -.729E-03 0.211E+01 -.305E+01 -.360E+00 -.218E+01 0.274E+01 0.115E+00 0.792E-01 0.396E+00 0.233E+00 0.139E-04 0.149E-02 0.729E-03 -.527E+02 0.289E+01 -.414E+01 0.515E+02 -.450E+01 0.355E+01 0.119E+01 0.156E+01 0.628E+00 0.290E-02 -.103E-02 -.195E-02 0.527E+02 0.289E+01 0.414E+01 -.515E+02 -.450E+01 -.355E+01 -.119E+01 0.156E+01 -.628E+00 -.290E-02 -.103E-02 0.195E-02 0.527E+02 -.289E+01 0.414E+01 -.515E+02 0.450E+01 -.355E+01 -.119E+01 -.156E+01 -.628E+00 -.290E-02 0.103E-02 0.195E-02 -.527E+02 -.289E+01 -.414E+01 0.515E+02 0.450E+01 0.355E+01 0.119E+01 -.156E+01 0.628E+00 0.290E-02 0.103E-02 -.195E-02 0.549E+02 -.475E+00 0.440E+01 -.571E+02 0.158E+01 -.356E+01 0.220E+01 -.103E+01 -.776E+00 -.948E-03 -.487E-02 0.234E-02 -.549E+02 -.475E+00 -.440E+01 0.571E+02 0.158E+01 0.356E+01 -.220E+01 -.103E+01 0.776E+00 0.948E-03 -.487E-02 -.234E-02 -.549E+02 0.475E+00 -.440E+01 0.571E+02 -.158E+01 0.356E+01 -.220E+01 0.103E+01 0.776E+00 0.948E-03 0.487E-02 -.234E-02 0.549E+02 0.475E+00 0.440E+01 -.571E+02 -.158E+01 -.356E+01 0.220E+01 0.103E+01 -.776E+00 -.948E-03 0.487E-02 0.234E-02 0.115E+01 -.986E-06 -.530E+02 -.143E+01 -.477E-11 0.532E+02 0.346E+00 0.271E-19 -.241E+00 -.437E-02 0.759E-07 -.181E-03 -.115E+01 0.986E-06 0.530E+02 0.143E+01 0.835E-11 -.532E+02 -.346E+00 -.271E-19 0.241E+00 0.437E-02 -.759E-07 0.181E-03 0.337E+01 0.694E-06 0.693E+02 -.353E+01 -.385E-12 -.698E+02 0.219E+00 0.000E+00 0.532E+00 -.931E-03 0.175E-06 -.266E-02 -.337E+01 -.694E-06 -.693E+02 0.353E+01 0.213E-11 0.698E+02 -.219E+00 0.000E+00 -.532E+00 0.931E-03 -.175E-06 0.266E-02 0.107E+02 -.755E+02 0.366E+02 -.108E+02 0.757E+02 -.370E+02 0.232E+00 -.150E+00 0.350E+00 0.280E-02 -.220E-02 0.466E-02 -.107E+02 -.755E+02 -.366E+02 0.108E+02 0.757E+02 0.370E+02 -.232E+00 -.150E+00 -.350E+00 -.280E-02 -.220E-02 -.466E-02 -.107E+02 0.755E+02 -.366E+02 0.108E+02 -.757E+02 0.370E+02 -.232E+00 0.150E+00 -.350E+00 -.280E-02 0.220E-02 -.466E-02 0.107E+02 0.755E+02 0.366E+02 -.108E+02 -.757E+02 -.370E+02 0.232E+00 0.150E+00 0.350E+00 0.280E-02 0.220E-02 0.466E-02 0.161E+02 -.196E+03 0.115E+03 -.267E+02 0.230E+03 -.137E+03 0.106E+02 -.338E+02 0.222E+02 0.141E-02 -.541E-02 0.272E-03 -.161E+02 -.196E+03 -.115E+03 0.267E+02 0.230E+03 0.137E+03 -.106E+02 -.338E+02 -.222E+02 -.141E-02 -.541E-02 -.272E-03 -.161E+02 0.196E+03 -.115E+03 0.267E+02 -.230E+03 0.137E+03 -.106E+02 0.338E+02 -.222E+02 -.141E-02 0.541E-02 -.272E-03 0.161E+02 0.196E+03 0.115E+03 -.267E+02 -.230E+03 -.137E+03 0.106E+02 0.338E+02 0.222E+02 0.141E-02 0.541E-02 0.272E-03 0.123E+02 0.208E+03 0.118E+03 -.215E+02 -.242E+03 -.143E+03 0.916E+01 0.349E+02 0.247E+02 -.135E-02 -.805E-02 0.605E-03 -.123E+02 0.208E+03 -.118E+03 0.215E+02 -.242E+03 0.143E+03 -.916E+01 0.349E+02 -.247E+02 0.135E-02 -.805E-02 -.605E-03 -.123E+02 -.208E+03 -.118E+03 0.215E+02 0.242E+03 0.143E+03 -.916E+01 -.349E+02 -.247E+02 0.135E-02 0.805E-02 -.605E-03 0.123E+02 -.208E+03 0.118E+03 -.215E+02 0.242E+03 -.143E+03 0.916E+01 -.349E+02 0.247E+02 -.135E-02 0.805E-02 0.605E-03 0.300E+02 0.290E+02 -.222E+03 -.431E+02 -.327E+02 0.262E+03 0.133E+02 0.358E+01 -.394E+02 0.228E-02 -.496E-02 -.378E-03 -.300E+02 0.290E+02 0.222E+03 0.431E+02 -.327E+02 -.262E+03 -.133E+02 0.358E+01 0.394E+02 -.228E-02 -.496E-02 0.378E-03 -.300E+02 -.290E+02 0.222E+03 0.431E+02 0.327E+02 -.262E+03 -.133E+02 -.358E+01 0.394E+02 -.228E-02 0.496E-02 0.378E-03 0.300E+02 -.290E+02 -.222E+03 -.431E+02 0.327E+02 0.262E+03 0.133E+02 -.358E+01 -.394E+02 0.228E-02 0.496E-02 -.378E-03 -.104E+02 -.202E+03 0.898E+02 0.292E+01 0.238E+03 -.106E+03 0.756E+01 -.360E+02 0.160E+02 0.144E-02 -.253E-03 -.123E-03 0.104E+02 -.202E+03 -.898E+02 -.292E+01 0.238E+03 0.106E+03 -.756E+01 -.360E+02 -.160E+02 -.144E-02 -.253E-03 0.124E-03 0.104E+02 0.202E+03 -.898E+02 -.292E+01 -.238E+03 0.106E+03 -.756E+01 0.360E+02 -.160E+02 -.144E-02 0.253E-03 0.123E-03 -.104E+02 0.202E+03 0.898E+02 0.292E+01 -.238E+03 -.106E+03 0.756E+01 0.360E+02 0.160E+02 0.144E-02 0.253E-03 -.124E-03 0.842E+01 0.197E+03 0.974E+02 -.178E+02 -.231E+03 -.114E+03 0.952E+01 0.336E+02 0.162E+02 -.962E-03 0.362E-03 0.583E-03 -.842E+01 0.197E+03 -.974E+02 0.178E+02 -.231E+03 0.114E+03 -.952E+01 0.336E+02 -.162E+02 0.962E-03 0.362E-03 -.583E-03 -.842E+01 -.197E+03 -.974E+02 0.178E+02 0.231E+03 0.114E+03 -.952E+01 -.336E+02 -.162E+02 0.962E-03 -.362E-03 -.583E-03 0.842E+01 -.197E+03 0.974E+02 -.178E+02 0.231E+03 -.114E+03 0.952E+01 -.336E+02 0.162E+02 -.962E-03 -.362E-03 0.583E-03 0.205E+02 -.258E+02 -.207E+03 -.328E+02 0.301E+02 0.244E+03 0.124E+02 -.431E+01 -.372E+02 -.162E-02 0.235E-02 -.850E-03 -.205E+02 -.258E+02 0.207E+03 0.328E+02 0.301E+02 -.244E+03 -.124E+02 -.431E+01 0.372E+02 0.162E-02 0.235E-02 0.850E-03 -.205E+02 0.258E+02 0.207E+03 0.328E+02 -.301E+02 -.244E+03 -.124E+02 0.431E+01 0.372E+02 0.162E-02 -.235E-02 0.850E-03 0.205E+02 0.258E+02 -.207E+03 -.328E+02 -.301E+02 0.244E+03 0.124E+02 0.431E+01 -.372E+02 -.162E-02 -.235E-02 -.850E-03 -.246E+03 -.427E+02 -.110E+02 0.286E+03 0.487E+02 0.148E+02 -.404E+02 -.599E+01 -.372E+01 0.204E-02 0.326E-03 0.130E-02 0.246E+03 -.427E+02 0.110E+02 -.286E+03 0.487E+02 -.148E+02 0.404E+02 -.599E+01 0.372E+01 -.204E-02 0.326E-03 -.130E-02 0.246E+03 0.427E+02 0.110E+02 -.286E+03 -.487E+02 -.148E+02 0.404E+02 0.599E+01 0.372E+01 -.204E-02 -.326E-03 -.130E-02 -.246E+03 0.427E+02 -.110E+02 0.286E+03 -.487E+02 0.148E+02 -.404E+02 0.599E+01 -.372E+01 0.204E-02 -.326E-03 0.130E-02 -.276E+03 0.169E+02 0.537E+01 0.323E+03 -.181E+02 -.458E+01 -.467E+02 0.121E+01 -.810E+00 -.679E-02 -.174E-02 -.888E-03 0.276E+03 0.169E+02 -.537E+01 -.323E+03 -.181E+02 0.458E+01 0.467E+02 0.121E+01 0.810E+00 0.679E-02 -.175E-02 0.888E-03 0.276E+03 -.169E+02 -.537E+01 -.323E+03 0.181E+02 0.458E+01 0.467E+02 -.121E+01 0.810E+00 0.679E-02 0.174E-02 0.888E-03 -.276E+03 -.169E+02 0.537E+01 0.323E+03 0.181E+02 -.458E+01 -.467E+02 -.121E+01 -.810E+00 -.679E-02 0.175E-02 -.888E-03 -.625E+01 0.762E-05 -.981E+02 -.114E+02 0.438E-12 0.651E+02 0.176E+02 0.000E+00 0.330E+02 0.439E-02 -.338E-07 0.387E-02 0.625E+01 -.762E-05 0.981E+02 0.114E+02 0.242E-11 -.651E+02 -.176E+02 0.000E+00 -.330E+02 -.439E-02 0.338E-07 -.387E-02 0.667E+01 0.301E-06 -.988E+02 -.910E+01 0.514E-11 0.644E+02 0.248E+01 -.271E-19 0.344E+02 0.519E-02 -.230E-06 -.477E-02 -.667E+01 -.301E-06 0.988E+02 0.910E+01 0.212E-11 -.644E+02 -.248E+01 0.271E-19 -.344E+02 -.519E-02 0.230E-06 0.477E-02 0.293E+02 0.525E+02 -.324E+01 -.346E+02 -.178E+02 -.371E+01 0.532E+01 -.348E+02 0.698E+01 -.127E-02 -.299E-02 0.799E-03 -.293E+02 0.525E+02 0.324E+01 0.346E+02 -.178E+02 0.371E+01 -.532E+01 -.348E+02 -.698E+01 0.127E-02 -.299E-02 -.799E-03 -.293E+02 -.525E+02 0.324E+01 0.346E+02 0.178E+02 0.371E+01 -.532E+01 0.348E+02 -.698E+01 0.127E-02 0.299E-02 -.799E-03 0.293E+02 -.525E+02 -.324E+01 -.346E+02 0.178E+02 -.371E+01 0.532E+01 0.348E+02 0.698E+01 -.127E-02 0.299E-02 0.799E-03 -.174E+01 -.846E+02 0.144E+03 -.218E+02 0.664E+02 -.172E+03 0.236E+02 0.183E+02 0.274E+02 0.469E-02 0.907E-03 0.119E-01 0.174E+01 -.846E+02 -.144E+03 0.218E+02 0.664E+02 0.172E+03 -.236E+02 0.183E+02 -.274E+02 -.469E-02 0.907E-03 -.119E-01 0.174E+01 0.846E+02 -.144E+03 0.218E+02 -.664E+02 0.172E+03 -.236E+02 -.183E+02 -.274E+02 -.469E-02 -.907E-03 -.119E-01 -.174E+01 0.846E+02 0.144E+03 -.218E+02 -.664E+02 -.172E+03 0.236E+02 -.183E+02 0.274E+02 0.469E-02 -.907E-03 0.119E-01 -.237E+02 0.594E+02 0.134E+03 0.971E+01 -.298E+02 -.156E+03 0.140E+02 -.295E+02 0.220E+02 -.957E-03 -.782E-02 0.362E-02 0.237E+02 0.594E+02 -.134E+03 -.971E+01 -.298E+02 0.156E+03 -.140E+02 -.295E+02 -.220E+02 0.958E-03 -.782E-02 -.362E-02 0.237E+02 -.594E+02 -.134E+03 -.971E+01 0.298E+02 0.156E+03 -.140E+02 0.295E+02 -.220E+02 0.957E-03 0.782E-02 -.362E-02 -.237E+02 -.594E+02 0.134E+03 0.971E+01 0.298E+02 -.156E+03 0.140E+02 0.295E+02 0.220E+02 -.958E-03 0.782E-02 0.362E-02 -.198E+02 0.318E+02 -.348E+02 0.396E+02 -.825E+01 0.475E+02 -.198E+02 -.236E+02 -.127E+02 -.108E-03 -.268E-02 0.121E-02 0.198E+02 0.318E+02 0.348E+02 -.396E+02 -.825E+01 -.475E+02 0.198E+02 -.236E+02 0.127E+02 0.108E-03 -.268E-02 -.121E-02 0.198E+02 -.318E+02 0.348E+02 -.396E+02 0.825E+01 -.475E+02 0.198E+02 0.236E+02 0.127E+02 0.108E-03 0.268E-02 -.121E-02 -.198E+02 -.318E+02 -.348E+02 0.396E+02 0.825E+01 0.475E+02 -.198E+02 0.236E+02 -.127E+02 -.108E-03 0.268E-02 0.121E-02 0.201E+02 0.106E-04 -.540E+02 -.495E+02 0.629E-11 0.332E+02 0.294E+02 -.271E-19 0.207E+02 0.660E-02 -.325E-06 -.372E-02 -.201E+02 -.106E-04 0.540E+02 0.495E+02 -.446E-11 -.332E+02 -.294E+02 0.271E-19 -.207E+02 -.660E-02 0.325E-06 0.372E-02 -.740E+02 0.647E-05 -.279E+02 0.818E+02 -.739E-13 0.285E+02 -.773E+01 0.000E+00 -.646E+00 -.159E-03 0.818E-08 0.595E-03 0.740E+02 -.647E-05 0.279E+02 -.818E+02 0.612E-12 -.285E+02 0.773E+01 0.000E+00 0.646E+00 0.159E-03 -.818E-08 -.595E-03 0.231E+02 0.609E-06 -.932E+02 -.260E+02 0.314E-12 0.101E+03 0.300E+01 0.000E+00 -.773E+01 -.301E-03 -.136E-07 0.952E-03 -.231E+02 -.609E-06 0.932E+02 0.260E+02 0.344E-13 -.101E+03 -.300E+01 0.000E+00 0.773E+01 0.301E-03 0.136E-07 -.952E-03 -.498E+02 0.753E-06 -.404E+02 0.563E+02 0.794E-12 0.431E+02 -.642E+01 -.847E-21 -.273E+01 0.463E-03 0.126E-07 -.561E-03 0.498E+02 -.753E-06 0.404E+02 -.563E+02 -.167E-12 -.431E+02 0.642E+01 0.847E-21 0.273E+01 -.463E-03 -.126E-07 0.561E-03 0.539E+02 0.138E-05 -.848E+02 -.592E+02 0.183E-11 0.913E+02 0.540E+01 0.000E+00 -.642E+01 -.328E-03 -.348E-07 -.163E-03 -.539E+02 -.138E-05 0.848E+02 0.592E+02 0.124E-11 -.913E+02 -.540E+01 0.000E+00 0.642E+01 0.328E-03 0.348E-07 0.163E-03 -.380E+02 0.308E+02 -.453E+02 0.427E+02 -.331E+02 0.501E+02 -.468E+01 0.230E+01 -.475E+01 -.499E-03 -.223E-03 -.365E-03 0.380E+02 0.308E+02 0.453E+02 -.427E+02 -.331E+02 -.501E+02 0.468E+01 0.230E+01 0.475E+01 0.499E-03 -.223E-03 0.365E-03 0.380E+02 -.308E+02 0.453E+02 -.427E+02 0.331E+02 -.501E+02 0.468E+01 -.230E+01 0.475E+01 0.499E-03 0.223E-03 0.365E-03 -.380E+02 -.308E+02 -.453E+02 0.427E+02 0.331E+02 0.501E+02 -.468E+01 -.230E+01 -.475E+01 -.499E-03 0.223E-03 -.365E-03 0.429E+02 0.674E+02 0.221E+02 -.473E+02 -.736E+02 -.243E+02 0.436E+01 0.621E+01 0.220E+01 -.574E-03 -.719E-03 -.140E-03 -.429E+02 0.674E+02 -.221E+02 0.473E+02 -.736E+02 0.243E+02 -.436E+01 0.621E+01 -.220E+01 0.575E-03 -.719E-03 0.140E-03 -.429E+02 -.674E+02 -.221E+02 0.473E+02 0.736E+02 0.243E+02 -.436E+01 -.621E+01 -.220E+01 0.574E-03 0.719E-03 0.140E-03 0.429E+02 -.674E+02 0.221E+02 -.473E+02 0.736E+02 -.243E+02 0.436E+01 -.621E+01 0.220E+01 -.575E-03 0.719E-03 -.140E-03 -.702E+02 -.251E+02 0.252E+02 0.778E+02 0.259E+02 -.264E+02 -.747E+01 -.806E+00 0.115E+01 -.413E-03 -.266E-03 0.824E-03 0.702E+02 -.251E+02 -.252E+02 -.778E+02 0.259E+02 0.264E+02 0.747E+01 -.806E+00 -.115E+01 0.413E-03 -.266E-03 -.824E-03 0.702E+02 0.251E+02 -.252E+02 -.778E+02 -.259E+02 0.264E+02 0.747E+01 0.806E+00 -.115E+01 0.413E-03 0.266E-03 -.824E-03 -.702E+02 0.251E+02 0.252E+02 0.778E+02 -.259E+02 -.264E+02 -.747E+01 0.806E+00 0.115E+01 -.413E-03 0.266E-03 0.824E-03 0.102E+02 -.497E+02 -.255E+02 -.124E+02 0.546E+02 0.317E+02 0.217E+01 -.485E+01 -.617E+01 0.659E-03 -.111E-02 -.504E-04 -.102E+02 -.497E+02 0.255E+02 0.124E+02 0.546E+02 -.317E+02 -.217E+01 -.485E+01 0.617E+01 -.659E-03 -.111E-02 0.504E-04 -.102E+02 0.497E+02 0.255E+02 0.124E+02 -.546E+02 -.317E+02 -.217E+01 0.485E+01 0.617E+01 -.659E-03 0.111E-02 0.504E-04 0.102E+02 0.497E+02 -.255E+02 -.124E+02 -.546E+02 0.317E+02 0.217E+01 0.485E+01 -.617E+01 0.659E-03 0.111E-02 -.504E-04 -.700E+02 0.431E+02 0.274E+02 0.772E+02 -.468E+02 -.289E+02 -.714E+01 0.364E+01 0.137E+01 -.387E-03 -.626E-03 0.162E-04 0.700E+02 0.431E+02 -.274E+02 -.772E+02 -.468E+02 0.289E+02 0.714E+01 0.364E+01 -.137E+01 0.387E-03 -.626E-03 -.162E-04 0.700E+02 -.431E+02 -.274E+02 -.772E+02 0.468E+02 0.289E+02 0.714E+01 -.364E+01 -.137E+01 0.387E-03 0.626E-03 -.162E-04 -.700E+02 -.431E+02 0.274E+02 0.772E+02 0.468E+02 -.289E+02 -.714E+01 -.364E+01 0.137E+01 -.387E-03 0.626E-03 0.162E-04 0.284E+02 0.467E+02 -.200E+02 -.326E+02 -.512E+02 0.252E+02 0.417E+01 0.454E+01 -.524E+01 0.712E-03 -.143E-03 -.844E-03 -.284E+02 0.467E+02 0.200E+02 0.326E+02 -.512E+02 -.252E+02 -.417E+01 0.454E+01 0.524E+01 -.711E-03 -.143E-03 0.844E-03 -.284E+02 -.467E+02 0.200E+02 0.326E+02 0.512E+02 -.252E+02 -.417E+01 -.454E+01 0.524E+01 -.712E-03 0.143E-03 0.844E-03 0.284E+02 -.467E+02 -.200E+02 -.326E+02 0.512E+02 0.252E+02 0.417E+01 -.454E+01 -.524E+01 0.711E-03 0.143E-03 -.844E-03 -.593E+01 0.815E+02 -.353E+01 0.696E+01 -.893E+02 0.296E+01 -.102E+01 0.778E+01 0.559E+00 -.291E-03 -.285E-03 0.354E-03 0.593E+01 0.815E+02 0.353E+01 -.696E+01 -.893E+02 -.296E+01 0.102E+01 0.778E+01 -.559E+00 0.291E-03 -.285E-03 -.354E-03 0.593E+01 -.815E+02 0.353E+01 -.696E+01 0.893E+02 -.296E+01 0.102E+01 -.778E+01 -.559E+00 0.291E-03 0.285E-03 -.354E-03 -.593E+01 -.815E+02 -.353E+01 0.696E+01 0.893E+02 0.296E+01 -.102E+01 -.778E+01 0.559E+00 -.291E-03 0.285E-03 0.354E-03 0.436E+02 -.839E+01 0.181E+02 -.503E+02 0.992E+01 -.219E+02 0.667E+01 -.149E+01 0.377E+01 0.612E-05 -.462E-03 0.455E-03 -.436E+02 -.839E+01 -.181E+02 0.503E+02 0.992E+01 0.219E+02 -.667E+01 -.149E+01 -.377E+01 -.611E-05 -.462E-03 -.455E-03 -.436E+02 0.839E+01 -.181E+02 0.503E+02 -.992E+01 0.219E+02 -.667E+01 0.149E+01 -.377E+01 -.612E-05 0.462E-03 -.455E-03 0.436E+02 0.839E+01 0.181E+02 -.503E+02 -.992E+01 -.219E+02 0.667E+01 0.149E+01 0.377E+01 0.611E-05 0.462E-03 0.455E-03 -.601E+02 0.159E-05 0.200E+02 0.671E+02 0.132E-11 -.229E+02 -.697E+01 0.424E-21 0.292E+01 0.812E-03 -.308E-07 -.337E-03 0.601E+02 -.159E-05 -.200E+02 -.671E+02 -.956E-12 0.229E+02 0.697E+01 -.424E-21 -.292E+01 -.812E-03 0.308E-07 0.337E-03 0.565E+01 0.105E-05 -.794E+02 -.554E+01 0.106E-11 0.875E+02 -.144E+00 0.000E+00 -.812E+01 0.753E-03 -.330E-07 0.887E-04 -.565E+01 -.105E-05 0.794E+02 0.554E+01 -.616E-12 -.875E+02 0.144E+00 0.000E+00 0.812E+01 -.753E-03 0.330E-07 -.887E-04 ----------------------------------------------------------------------------------------------- -.530E-10 -.104E-09 0.305E-09 0.292E-12 -.178E-12 0.384E-12 0.538E-14 -.711E-14 0.000E+00 0.291E-11 0.199E-11 -.152E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.23581 0.00000 3.95274 -0.018320 0.000000 -0.002003 5.42231 0.00000 5.40672 0.018320 0.000000 0.002003 3.01574 0.00000 8.75679 -0.023713 0.000000 0.002228 15.64238 0.00000 0.60267 0.023713 0.000000 -0.002228 22.55212 5.06087 7.91512 0.013053 0.006540 -0.018110 15.58272 5.06087 1.40455 -0.013053 0.006540 0.018110 5.84436 3.15451 1.42445 -0.013053 -0.006540 0.018110 12.81376 3.15451 7.93502 0.013053 -0.006540 -0.018110 9.32906 0.00000 4.67973 -0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.45988 4.10769 4.68968 -0.000000 0.000000 -0.000000 14.19824 4.10769 4.66978 -0.000000 0.000000 -0.000000 19.25637 4.10513 2.30014 0.010494 -0.100265 -0.015889 18.87848 4.10513 7.01953 -0.010494 -0.100265 0.015889 9.14012 4.11024 7.03942 -0.010494 0.100265 0.015889 9.51801 4.11024 2.32004 0.010494 0.100265 -0.015889 20.96095 5.49468 4.81199 -0.064334 -0.049223 0.022694 17.17389 5.49468 4.50768 0.064334 -0.049223 -0.022694 7.43553 2.72069 4.52758 0.064334 0.049223 -0.022694 11.22259 2.72069 4.83189 -0.064334 0.049223 0.022694 16.72675 2.71870 9.21208 0.019529 0.061130 0.069274 21.40809 2.71870 0.10760 -0.019529 0.061130 -0.069274 11.66973 5.49668 0.12749 -0.019529 -0.061130 -0.069274 6.98839 5.49668 9.23197 0.019529 -0.061130 0.069274 3.83172 0.00000 2.58554 0.042796 0.000000 -0.039933 14.82640 0.00000 6.77392 -0.042796 0.000000 0.039933 2.08321 0.00000 5.74642 0.049916 0.000000 -0.019701 16.57491 0.00000 3.61304 -0.049916 0.000000 0.019701 22.81891 6.42818 1.27674 0.040282 -0.000377 -0.008677 15.31594 6.42818 8.04293 -0.040282 -0.000377 0.008677 5.57758 1.78719 8.06283 -0.040282 0.000377 0.008677 13.08055 1.78719 1.29664 0.040282 0.000377 -0.008677 20.12862 3.79018 8.59399 0.009416 -0.002015 0.054533 18.00623 3.79018 0.72568 -0.009416 -0.002015 -0.054533 8.26787 4.42520 0.74558 -0.009416 0.002015 -0.054533 10.39026 4.42520 8.61388 0.009416 0.002015 0.054533 20.54517 4.44218 3.87725 -0.023767 -0.084825 -0.059420 17.58968 4.44218 5.44242 0.023767 -0.084825 0.059420 7.85132 3.77319 5.46231 0.023767 0.084825 0.059420 10.80680 3.77319 3.89715 -0.023767 0.084825 -0.059420 20.39019 5.24367 6.15776 0.055298 -0.058556 0.077132 17.74466 5.24367 3.16191 -0.055298 -0.058556 -0.077132 8.00630 2.97171 3.18181 -0.055298 0.058556 -0.077132 10.65182 2.97171 6.17765 0.055298 0.058556 0.077132 20.53232 6.83965 4.33225 -0.013456 0.027336 -0.046368 17.60253 6.83965 4.98742 0.013456 0.027336 0.046368 7.86417 1.37573 5.00731 0.013456 -0.027336 0.046368 10.79395 1.37573 4.35215 -0.013456 -0.027336 -0.046368 20.07417 1.39358 9.03176 0.044045 0.031520 0.022454 18.06068 1.39358 0.28791 -0.044045 0.031520 -0.022454 8.32231 6.82180 0.30781 -0.044045 -0.031520 -0.022454 10.33581 6.82180 9.05166 0.044045 -0.031520 0.022454 20.87359 2.98603 1.48478 0.021486 0.071238 -0.045199 17.26125 2.98603 7.83490 -0.021486 0.071238 0.045199 7.52289 5.22934 7.85479 -0.021486 -0.071238 0.045199 11.13523 5.22934 1.50467 0.021486 -0.071238 -0.045199 22.44953 5.53281 4.91508 0.069615 -0.017234 0.054712 15.68532 5.53281 4.40459 -0.069615 -0.017234 -0.054712 5.94695 2.68257 4.42449 -0.069615 0.017234 -0.054712 12.71117 2.68257 4.93498 0.069615 0.017234 0.054712 3.40431 2.67833 0.16867 -0.070598 0.001742 -0.003787 15.25382 2.67833 9.19079 0.070598 0.001742 0.003787 24.99218 5.53704 9.17089 0.070598 -0.001742 0.003787 13.14267 5.53704 0.14878 -0.070598 -0.001742 -0.003787 0.66019 0.00000 2.18750 0.001451 0.000000 -0.044591 17.99794 0.00000 7.17196 -0.001451 0.000000 0.044591 9.63417 0.00000 6.76366 0.067330 0.000000 0.000344 9.02395 0.00000 2.59580 -0.067330 0.000000 -0.000344 3.56944 2.86439 6.13624 0.026140 -0.096226 0.004731 15.08868 2.86439 3.22323 -0.026140 -0.096226 -0.004731 24.82704 5.35099 3.20333 -0.026140 0.096226 -0.004731 13.30780 5.35099 6.11634 0.026140 0.096226 0.004731 19.83038 5.88003 1.49325 0.063291 0.091740 -0.037712 18.30447 5.88003 7.82642 -0.063291 0.091740 0.037712 8.56610 2.33534 7.84632 -0.063291 -0.091740 0.037712 10.09202 2.33534 1.51315 0.063291 -0.091740 -0.037712 19.30239 2.26784 6.22169 0.021562 0.001142 -0.035625 18.83246 2.26784 3.09798 -0.021562 0.001142 0.035625 9.09410 5.94754 3.11787 -0.021562 -0.001142 0.035625 9.56403 5.94754 6.24159 0.021562 -0.001142 -0.035625 3.53721 3.06232 3.20203 -0.002529 -0.021544 0.011314 15.12091 3.06232 6.15744 0.002529 -0.021544 -0.011314 24.85927 5.15306 6.13754 0.002529 0.021544 -0.011314 13.27558 5.15306 3.18213 -0.002529 0.021544 0.011314 11.97617 0.00000 7.89417 0.007641 0.000000 -0.007375 6.68196 0.00000 1.46530 -0.007641 0.000000 0.007375 1.64727 0.00000 2.28934 0.061381 0.000000 -0.041208 17.01085 0.00000 7.07013 -0.061381 0.000000 0.041208 0.31600 0.00000 3.10354 0.092222 0.000000 0.018700 18.34212 0.00000 6.25592 -0.092222 0.000000 -0.018700 10.55519 0.00000 7.18023 0.065225 0.000000 -0.057026 8.10293 0.00000 2.17924 -0.065225 0.000000 0.057026 9.01293 0.00000 7.51333 0.041846 0.000000 0.011599 9.64520 0.00000 1.84614 -0.041846 0.000000 -0.011599 4.23227 2.51292 6.80831 -0.015045 0.062287 -0.023583 14.42585 2.51292 2.55116 0.015045 0.062287 0.023583 24.16421 5.70245 2.53126 0.015045 -0.062287 0.023583 13.97064 5.70245 6.78841 -0.015045 -0.062287 -0.023583 3.03907 2.07696 5.86970 -0.034992 0.042644 -0.014671 15.61906 2.07696 3.48977 0.034992 0.042644 0.014671 25.35742 6.13841 3.46987 0.034992 -0.042644 0.014671 12.77743 6.13841 5.84980 -0.034992 -0.042644 -0.014671 20.80837 5.99797 1.36771 0.052013 -0.046667 -0.041179 17.32647 5.99797 7.95196 -0.052013 -0.046667 0.041179 7.58811 2.21741 7.97186 -0.052013 0.046667 0.041179 11.07001 2.21741 1.38760 0.052013 0.046667 -0.041179 19.59466 6.47125 2.23910 -0.003687 0.001160 0.034616 18.54019 6.47125 7.08057 0.003687 0.001160 -0.034616 8.80183 1.74412 7.10047 0.003687 -0.001160 -0.034616 9.85630 1.74412 2.25899 -0.003687 -0.001160 0.034616 20.16208 1.82028 6.07685 0.014823 -0.022442 -0.045958 17.97277 1.82028 3.24282 -0.014823 -0.022442 0.045958 8.23441 6.39510 3.26272 -0.014823 0.022442 0.045958 10.42372 6.39510 6.09674 0.014823 0.022442 -0.045958 18.81782 1.69840 6.85943 0.067561 -0.022613 0.016050 19.31703 1.69840 2.46025 -0.067561 -0.022613 -0.016050 9.57867 6.51697 2.48014 -0.067561 0.022613 -0.016050 9.07945 6.51697 6.87932 0.067561 0.022613 0.016050 3.65613 2.08645 3.12693 0.043776 -0.064968 -0.002025 15.00199 2.08645 6.23254 -0.043776 -0.064968 0.002025 24.74035 6.12892 6.21264 -0.043776 0.064968 0.002025 13.39449 6.12892 3.10703 0.043776 0.064968 -0.002025 22.16637 3.23629 2.67957 -0.006302 0.059111 -0.014331 15.96848 3.23629 6.64011 0.006302 0.059111 0.014331 6.23012 4.97908 6.66000 0.006302 -0.059111 0.014331 12.42801 4.97908 2.69946 -0.006302 -0.059111 -0.014331 12.90197 0.00000 7.53703 0.014905 0.000000 -0.007238 5.75616 0.00000 1.82243 -0.014905 0.000000 0.007238 12.02163 0.00000 8.87483 -0.025493 0.000000 0.011656 6.63650 0.00000 0.48463 0.025493 0.000000 -0.011656 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1592950264 eV energy without entropy= -688.1592950264 energy(sigma->0) = -688.15929503 d Force = 0.1653045E-01[ 0.130E-01, 0.201E-01] d Energy = 0.1644393E-01 0.865E-04 d Force =-0.5775612E+01[-0.576E+01,-0.579E+01] d Ewald =-0.5178038E+01-0.598E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016444 1 .order -0.016481 -0.020310 -0.012652 (g-gl).g = 0.540E-01 g.g = 0.741E-01 gl.gl = 0.478E-01 g(Force) = 0.715E-01 g(Stress)= 0.254E-02 ortho = 0.703E-02 gamma = 1.12842 trial = 0.24768 opt step = 0.65692 (harmonic = 0.65692) maximal distance =0.02161461 next E = -688.169785 (d E = -0.02693) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4531320E-02 (-0.7590314E+00) number of electron 560.0000007 magnetization augmentation part 35.1682430 magnetization free energy = -0.675864473740E+03 energy without entropy= -0.675864473740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1113795E-01 (-0.1648849E-01) number of electron 560.0000007 magnetization augmentation part 35.1679406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0102 1.0102 free energy = -0.675875611689E+03 energy without entropy= -0.675875611689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1927591E-02 (-0.4742983E-03) number of electron 560.0000007 magnetization augmentation part 35.1709946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4806 1.0280 1.9331 free energy = -0.675873684098E+03 energy without entropy= -0.675873684098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4979205E-03 (-0.2801347E-03) number of electron 560.0000007 magnetization augmentation part 35.1719675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4014 2.2657 0.9693 0.9693 free energy = -0.675873186178E+03 energy without entropy= -0.675873186178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.8620453E-05 (-0.3995207E-04) number of electron 560.0000007 magnetization augmentation part 35.1712162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 2.4386 0.8350 1.1019 1.1019 free energy = -0.675873177557E+03 energy without entropy= -0.675873177557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3622430E-05 (-0.1063287E-04) number of electron 560.0000007 magnetization augmentation part 35.1706761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3354 2.4247 1.1919 1.1919 0.9344 0.9344 free energy = -0.675873181180E+03 energy without entropy= -0.675873181180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2794477E-05 (-0.1024685E-05) number of electron 560.0000007 magnetization augmentation part 35.1706761 magnetization free energy = -0.675873178385E+03 energy without entropy= -0.675873178385E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2515 2 -35.2515 3 -35.0101 4 -35.0101 5 -34.9150 6 -34.9150 7 -34.9150 8 -34.9150 9 -39.0974 10 -39.4446 11 -38.9208 12 -38.9208 13 -38.7385 14 -38.7385 15 -38.7385 16 -38.7385 17 -94.9152 18 -94.9152 19 -94.9152 20 -94.9152 21 -94.7250 22 -94.7250 23 -94.7250 24 -94.7250 25 -93.7969 26 -93.7969 27 -93.4725 28 -93.4725 29 -93.2270 30 -93.2270 31 -93.2270 32 -93.2270 33 -74.2750 34 -74.2750 35 -74.2750 36 -74.2750 37 -74.3709 38 -74.3709 39 -74.3709 40 -74.3709 41 -74.4523 42 -74.4523 43 -74.4523 44 -74.4523 45 -74.5519 46 -74.5519 47 -74.5519 48 -74.5519 49 -74.4384 50 -74.4384 51 -74.4384 52 -74.4384 53 -74.3921 54 -74.3921 55 -74.3921 56 -74.3921 57 -74.5116 58 -74.5116 59 -74.5116 60 -74.5116 61 -74.0626 62 -74.0626 63 -74.0626 64 -74.0626 65 -75.8848 66 -75.8848 67 -75.4514 68 -75.4514 69 -75.1611 70 -75.1611 71 -75.1611 72 -75.1611 73 -74.7085 74 -74.7085 75 -74.7085 76 -74.7085 77 -74.9842 78 -74.9842 79 -74.9842 80 -74.9842 81 -74.9817 82 -74.9817 83 -74.9817 84 -74.9817 85 -75.2071 86 -75.2071 87 -39.0197 88 -39.0197 89 -39.6366 90 -39.6366 91 -38.2045 92 -38.2045 93 -39.6037 94 -39.6037 95 -38.2829 96 -38.2828 97 -38.2829 98 -38.2828 99 -38.7757 100 -38.7757 101 -38.7757 102 -38.7757 103 -38.0366 104 -38.0367 105 -38.0366 106 -38.0367 107 -38.6037 108 -38.6037 109 -38.6037 110 -38.6037 111 -38.6811 112 -38.6812 113 -38.6811 114 -38.6812 115 -38.6561 116 -38.6561 117 -38.6561 118 -38.6561 119 -38.5338 120 -38.5338 121 -38.5338 122 -38.5338 123 -38.2020 124 -38.2021 125 -38.2020 126 -38.2021 127 -38.6787 128 -38.6787 129 -38.8018 130 -38.8018 E-fermi : -0.2451 XC(G=0): -8.6123 alpha+bet : -7.8358 Fermi energy: -0.2451156716 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9779 2.00000 2 -27.9779 2.00000 3 -27.7493 2.00000 4 -27.7493 2.00000 5 -27.6503 2.00000 6 -27.6503 2.00000 7 -27.6432 2.00000 8 -27.6432 2.00000 9 -23.3951 2.00000 10 -23.3838 2.00000 11 -23.3286 2.00000 12 -23.3244 2.00000 13 -23.1627 2.00000 14 -23.1549 2.00000 15 -23.1020 2.00000 16 -23.0956 2.00000 17 -20.5922 2.00000 18 -20.5836 2.00000 19 -20.3320 2.00000 20 -20.3167 2.00000 21 -19.8670 2.00000 22 -19.8635 2.00000 23 -19.7897 2.00000 24 -19.7838 2.00000 25 -19.7590 2.00000 26 -19.7585 2.00000 27 -19.7432 2.00000 28 -19.7423 2.00000 29 -19.6983 2.00000 30 -19.6768 2.00000 31 -19.6696 2.00000 32 -19.6318 2.00000 33 -19.6266 2.00000 34 -19.6135 2.00000 35 -19.5286 2.00000 36 -19.5265 2.00000 37 -19.4085 2.00000 38 -19.4014 2.00000 39 -19.2285 2.00000 40 -19.1790 2.00000 41 -19.1596 2.00000 42 -19.1321 2.00000 43 -19.1027 2.00000 44 -19.1020 2.00000 45 -19.0977 2.00000 46 -19.0884 2.00000 47 -19.0855 2.00000 48 -19.0698 2.00000 49 -19.0535 2.00000 50 -19.0497 2.00000 51 -19.0174 2.00000 52 -18.9884 2.00000 53 -18.9717 2.00000 54 -18.9357 2.00000 55 -18.8904 2.00000 56 -18.8712 2.00000 57 -18.8599 2.00000 58 -18.8571 2.00000 59 -18.8491 2.00000 60 -18.8393 2.00000 61 -18.7989 2.00000 62 -18.7903 2.00000 63 -13.4305 2.00000 64 -13.4295 2.00000 65 -13.0162 2.00000 66 -13.0157 2.00000 67 -12.9746 2.00000 68 -12.9736 2.00000 69 -12.8442 2.00000 70 -12.8439 2.00000 71 -11.5063 2.00000 72 -11.5062 2.00000 73 -11.4850 2.00000 74 -11.4823 2.00000 75 -11.4486 2.00000 76 -11.4484 2.00000 77 -11.2848 2.00000 78 -11.2818 2.00000 79 -11.2623 2.00000 80 -11.2560 2.00000 81 -11.2548 2.00000 82 -11.2505 2.00000 83 -11.2364 2.00000 84 -11.2358 2.00000 85 -11.1946 2.00000 86 -11.1927 2.00000 87 -11.1622 2.00000 88 -11.1596 2.00000 89 -11.1486 2.00000 90 -11.1479 2.00000 91 -11.1455 2.00000 92 -11.1405 2.00000 93 -11.1307 2.00000 94 -11.1302 2.00000 95 -9.4732 2.00000 96 -9.2735 2.00000 97 -9.2429 2.00000 98 -9.1405 2.00000 99 -9.0392 2.00000 100 -8.8524 2.00000 101 -8.8195 2.00000 102 -8.6982 2.00000 103 -8.3860 2.00000 104 -8.3665 2.00000 105 -8.2711 2.00000 106 -8.2422 2.00000 107 -7.8179 2.00000 108 -7.8015 2.00000 109 -7.7929 2.00000 110 -7.7364 2.00000 111 -7.6404 2.00000 112 -7.6373 2.00000 113 -7.5864 2.00000 114 -7.5680 2.00000 115 -7.5276 2.00000 116 -7.5275 2.00000 117 -7.5003 2.00000 118 -7.4990 2.00000 119 -7.4586 2.00000 120 -7.3920 2.00000 121 -7.3891 2.00000 122 -7.3294 2.00000 123 -7.3261 2.00000 124 -7.2371 2.00000 125 -7.0444 2.00000 126 -6.9776 2.00000 127 -6.9232 2.00000 128 -6.9173 2.00000 129 -6.7744 2.00000 130 -6.7308 2.00000 131 -6.6029 2.00000 132 -6.5979 2.00000 133 -6.5897 2.00000 134 -6.5527 2.00000 135 -6.5417 2.00000 136 -6.4286 2.00000 137 -6.4086 2.00000 138 -6.3569 2.00000 139 -6.2711 2.00000 140 -6.2427 2.00000 141 -6.2228 2.00000 142 -6.1850 2.00000 143 -6.1365 2.00000 144 -6.1288 2.00000 145 -5.9993 2.00000 146 -5.9734 2.00000 147 -5.8105 2.00000 148 -5.7528 2.00000 149 -5.5708 2.00000 150 -5.5663 2.00000 151 -5.4005 2.00000 152 -5.3445 2.00000 153 -5.3324 2.00000 154 -5.3119 2.00000 155 -5.0008 2.00000 156 -4.9234 2.00000 157 -4.9084 2.00000 158 -4.7150 2.00000 159 -4.6845 2.00000 160 -4.6329 2.00000 161 -4.5806 2.00000 162 -4.4914 2.00000 163 -4.4731 2.00000 164 -4.3574 2.00000 165 -4.2920 2.00000 166 -4.2687 2.00000 167 -4.1707 2.00000 168 -4.1147 2.00000 169 -3.9653 2.00000 170 -3.8314 2.00000 171 -3.6576 2.00000 172 -3.6405 2.00000 173 -3.5456 2.00000 174 -3.5319 2.00000 175 -3.5228 2.00000 176 -3.4921 2.00000 177 -3.4838 2.00000 178 -3.4134 2.00000 179 -3.4086 2.00000 180 -3.3723 2.00000 181 -3.3333 2.00000 182 -3.2890 2.00000 183 -3.2700 2.00000 184 -3.2619 2.00000 185 -3.2481 2.00000 186 -3.2240 2.00000 187 -3.1710 2.00000 188 -3.1391 2.00000 189 -3.1374 2.00000 190 -3.0616 2.00000 191 -3.0286 2.00000 192 -3.0142 2.00000 193 -3.0085 2.00000 194 -2.9947 2.00000 195 -2.9495 2.00000 196 -2.8880 2.00000 197 -2.8762 2.00000 198 -2.8603 2.00000 199 -2.8341 2.00000 200 -2.8001 2.00000 201 -2.7883 2.00000 202 -2.6867 2.00000 203 -2.6351 2.00000 204 -2.6295 2.00000 205 -2.5957 2.00000 206 -2.5705 2.00000 207 -2.5662 2.00000 208 -2.5148 2.00000 209 -2.4589 2.00000 210 -2.4474 2.00000 211 -2.4225 2.00000 212 -2.3354 2.00000 213 -2.3319 2.00000 214 -2.3223 2.00000 215 -2.3193 2.00000 216 -2.3184 2.00000 217 -2.2731 2.00000 218 -2.2162 2.00000 219 -2.1050 2.00000 220 -2.0938 2.00000 221 -2.0896 2.00000 222 -2.0191 2.00000 223 -1.9825 2.00000 224 -1.8292 2.00000 225 -1.8134 2.00000 226 -1.8024 2.00000 227 -1.7965 2.00000 228 -1.7210 2.00000 229 -1.6934 2.00000 230 -1.6745 2.00000 231 -1.6442 2.00000 232 -1.6100 2.00000 233 -1.6072 2.00000 234 -1.5922 2.00000 235 -1.5564 2.00000 236 -1.5061 2.00000 237 -1.4920 2.00000 238 -1.4605 2.00000 239 -1.3740 2.00000 240 -1.3646 2.00000 241 -1.3501 2.00000 242 -1.3432 2.00000 243 -1.2708 2.00000 244 -1.2447 2.00000 245 -1.2321 2.00000 246 -1.1599 2.00000 247 -1.1465 2.00000 248 -1.1406 2.00000 249 -1.0859 2.00000 250 -1.0799 2.00000 251 -1.0489 2.00000 252 -1.0289 2.00000 253 -1.0215 2.00000 254 -1.0180 2.00000 255 -0.9751 2.00000 256 -0.9681 2.00000 257 -0.9276 2.00000 258 -0.9268 2.00000 259 -0.9176 2.00000 260 -0.9102 2.00000 261 -0.8959 2.00000 262 -0.8864 2.00000 263 -0.8586 2.00000 264 -0.8540 2.00000 265 -0.8041 2.00000 266 -0.8027 2.00000 267 -0.7935 2.00000 268 -0.7633 2.00000 269 -0.7443 2.00000 270 -0.7388 2.00000 271 -0.7378 2.00000 272 -0.7178 2.00000 273 -0.6859 2.00000 274 -0.6798 2.00000 275 -0.6025 2.00000 276 -0.5692 2.00000 277 -0.5678 2.00000 278 -0.5654 2.00000 279 -0.5025 2.00000 280 -0.4784 2.00000 281 4.5074 0.00000 282 5.4420 0.00000 283 5.7614 0.00000 284 6.1608 0.00000 285 6.2322 0.00000 286 6.4312 0.00000 287 6.5503 0.00000 288 6.5959 0.00000 289 6.6251 0.00000 290 6.6658 0.00000 291 6.9754 0.00000 292 7.0266 0.00000 293 7.0380 0.00000 294 7.1470 0.00000 295 7.2228 0.00000 296 7.2879 0.00000 297 7.3700 0.00000 298 7.4104 0.00000 299 7.5087 0.00000 300 7.5542 0.00000 301 7.6267 0.00000 302 7.6645 0.00000 303 7.6650 0.00000 304 7.7506 0.00000 305 7.7581 0.00000 306 7.8022 0.00000 307 7.9016 0.00000 308 7.9130 0.00000 309 7.9143 0.00000 310 7.9318 0.00000 311 7.9769 0.00000 312 8.0563 0.00000 313 8.0822 0.00000 314 8.0931 0.00000 315 8.1338 0.00000 316 8.1962 0.00000 317 8.2010 0.00000 318 8.2232 0.00000 319 8.2345 0.00000 320 8.2393 0.00000 321 8.2394 0.00000 322 8.2638 0.00000 323 8.3731 0.00000 324 8.4139 0.00000 325 8.4269 0.00000 326 8.4451 0.00000 327 8.4837 0.00000 328 8.4850 0.00000 329 8.4877 0.00000 330 8.6290 0.00000 331 8.6856 0.00000 332 8.6953 0.00000 333 8.7030 0.00000 334 8.7173 0.00000 335 8.7832 0.00000 336 8.7881 0.00000 337 8.8455 0.00000 338 8.8477 0.00000 339 8.8863 0.00000 340 8.9006 0.00000 341 8.9373 0.00000 342 8.9395 0.00000 343 8.9841 0.00000 344 8.9844 0.00000 345 9.0653 0.00000 346 9.0746 0.00000 347 9.0812 0.00000 348 9.1162 0.00000 349 9.1769 0.00000 350 9.1953 0.00000 351 9.2008 0.00000 352 9.2213 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9779 2.00000 2 -27.9779 2.00000 3 -27.7493 2.00000 4 -27.7493 2.00000 5 -27.6503 2.00000 6 -27.6503 2.00000 7 -27.6432 2.00000 8 -27.6432 2.00000 9 -23.3943 2.00000 10 -23.3847 2.00000 11 -23.3295 2.00000 12 -23.3234 2.00000 13 -23.1632 2.00000 14 -23.1543 2.00000 15 -23.1013 2.00000 16 -23.0962 2.00000 17 -20.5923 2.00000 18 -20.5836 2.00000 19 -20.3321 2.00000 20 -20.3169 2.00000 21 -19.8655 2.00000 22 -19.8652 2.00000 23 -19.7869 2.00000 24 -19.7850 2.00000 25 -19.7623 2.00000 26 -19.7611 2.00000 27 -19.7416 2.00000 28 -19.7376 2.00000 29 -19.6961 2.00000 30 -19.6798 2.00000 31 -19.6635 2.00000 32 -19.6522 2.00000 33 -19.6185 2.00000 34 -19.6096 2.00000 35 -19.5267 2.00000 36 -19.5262 2.00000 37 -19.4078 2.00000 38 -19.4027 2.00000 39 -19.2282 2.00000 40 -19.1833 2.00000 41 -19.1612 2.00000 42 -19.1280 2.00000 43 -19.1017 2.00000 44 -19.1006 2.00000 45 -19.0969 2.00000 46 -19.0891 2.00000 47 -19.0830 2.00000 48 -19.0708 2.00000 49 -19.0591 2.00000 50 -19.0449 2.00000 51 -19.0198 2.00000 52 -18.9883 2.00000 53 -18.9715 2.00000 54 -18.9355 2.00000 55 -18.8897 2.00000 56 -18.8727 2.00000 57 -18.8596 2.00000 58 -18.8552 2.00000 59 -18.8495 2.00000 60 -18.8402 2.00000 61 -18.7997 2.00000 62 -18.7898 2.00000 63 -13.4301 2.00000 64 -13.4299 2.00000 65 -13.0166 2.00000 66 -13.0153 2.00000 67 -12.9746 2.00000 68 -12.9737 2.00000 69 -12.8445 2.00000 70 -12.8434 2.00000 71 -11.5066 2.00000 72 -11.5061 2.00000 73 -11.4842 2.00000 74 -11.4831 2.00000 75 -11.4486 2.00000 76 -11.4484 2.00000 77 -11.2833 2.00000 78 -11.2831 2.00000 79 -11.2622 2.00000 80 -11.2619 2.00000 81 -11.2493 2.00000 82 -11.2491 2.00000 83 -11.2374 2.00000 84 -11.2370 2.00000 85 -11.1935 2.00000 86 -11.1934 2.00000 87 -11.1611 2.00000 88 -11.1610 2.00000 89 -11.1489 2.00000 90 -11.1482 2.00000 91 -11.1431 2.00000 92 -11.1428 2.00000 93 -11.1303 2.00000 94 -11.1303 2.00000 95 -9.4462 2.00000 96 -9.3488 2.00000 97 -9.2110 2.00000 98 -9.1111 2.00000 99 -9.0112 2.00000 100 -8.9152 2.00000 101 -8.7835 2.00000 102 -8.7174 2.00000 103 -8.3860 2.00000 104 -8.3676 2.00000 105 -8.2687 2.00000 106 -8.2396 2.00000 107 -7.8151 2.00000 108 -7.8009 2.00000 109 -7.7940 2.00000 110 -7.7445 2.00000 111 -7.6346 2.00000 112 -7.6212 2.00000 113 -7.5848 2.00000 114 -7.5735 2.00000 115 -7.5343 2.00000 116 -7.5152 2.00000 117 -7.5092 2.00000 118 -7.4690 2.00000 119 -7.4458 2.00000 120 -7.4141 2.00000 121 -7.4011 2.00000 122 -7.3495 2.00000 123 -7.3120 2.00000 124 -7.2421 2.00000 125 -7.0340 2.00000 126 -7.0006 2.00000 127 -6.9509 2.00000 128 -6.9479 2.00000 129 -6.7036 2.00000 130 -6.6802 2.00000 131 -6.6586 2.00000 132 -6.6411 2.00000 133 -6.5474 2.00000 134 -6.5448 2.00000 135 -6.4969 2.00000 136 -6.4413 2.00000 137 -6.4176 2.00000 138 -6.4003 2.00000 139 -6.2591 2.00000 140 -6.2506 2.00000 141 -6.2188 2.00000 142 -6.1874 2.00000 143 -6.1306 2.00000 144 -6.1305 2.00000 145 -6.0081 2.00000 146 -5.9633 2.00000 147 -5.7999 2.00000 148 -5.7639 2.00000 149 -5.5646 2.00000 150 -5.5613 2.00000 151 -5.4012 2.00000 152 -5.3474 2.00000 153 -5.3394 2.00000 154 -5.3157 2.00000 155 -4.9649 2.00000 156 -4.9597 2.00000 157 -4.8504 2.00000 158 -4.7758 2.00000 159 -4.6936 2.00000 160 -4.6029 2.00000 161 -4.5679 2.00000 162 -4.5067 2.00000 163 -4.4848 2.00000 164 -4.3387 2.00000 165 -4.3047 2.00000 166 -4.2780 2.00000 167 -4.1614 2.00000 168 -4.1230 2.00000 169 -3.9729 2.00000 170 -3.8346 2.00000 171 -3.6434 2.00000 172 -3.6186 2.00000 173 -3.5596 2.00000 174 -3.5535 2.00000 175 -3.5236 2.00000 176 -3.4984 2.00000 177 -3.4552 2.00000 178 -3.4394 2.00000 179 -3.4145 2.00000 180 -3.4041 2.00000 181 -3.3122 2.00000 182 -3.2916 2.00000 183 -3.2532 2.00000 184 -3.2427 2.00000 185 -3.2132 2.00000 186 -3.1965 2.00000 187 -3.1834 2.00000 188 -3.1675 2.00000 189 -3.1185 2.00000 190 -3.1183 2.00000 191 -3.0330 2.00000 192 -3.0242 2.00000 193 -2.9896 2.00000 194 -2.9698 2.00000 195 -2.9431 2.00000 196 -2.9200 2.00000 197 -2.9018 2.00000 198 -2.8803 2.00000 199 -2.8357 2.00000 200 -2.7921 2.00000 201 -2.7283 2.00000 202 -2.7249 2.00000 203 -2.6233 2.00000 204 -2.6205 2.00000 205 -2.5878 2.00000 206 -2.5826 2.00000 207 -2.5371 2.00000 208 -2.5190 2.00000 209 -2.4607 2.00000 210 -2.4322 2.00000 211 -2.3716 2.00000 212 -2.3604 2.00000 213 -2.3373 2.00000 214 -2.3302 2.00000 215 -2.3224 2.00000 216 -2.2956 2.00000 217 -2.2732 2.00000 218 -2.2572 2.00000 219 -2.1053 2.00000 220 -2.0976 2.00000 221 -2.0677 2.00000 222 -2.0606 2.00000 223 -1.9440 2.00000 224 -1.8385 2.00000 225 -1.8314 2.00000 226 -1.7917 2.00000 227 -1.7784 2.00000 228 -1.7550 2.00000 229 -1.6641 2.00000 230 -1.6594 2.00000 231 -1.6509 2.00000 232 -1.6415 2.00000 233 -1.6156 2.00000 234 -1.5722 2.00000 235 -1.5278 2.00000 236 -1.5270 2.00000 237 -1.4991 2.00000 238 -1.4758 2.00000 239 -1.3798 2.00000 240 -1.3527 2.00000 241 -1.3525 2.00000 242 -1.3374 2.00000 243 -1.2799 2.00000 244 -1.2715 2.00000 245 -1.2246 2.00000 246 -1.1593 2.00000 247 -1.1347 2.00000 248 -1.1291 2.00000 249 -1.0732 2.00000 250 -1.0608 2.00000 251 -1.0566 2.00000 252 -1.0435 2.00000 253 -1.0258 2.00000 254 -1.0251 2.00000 255 -0.9833 2.00000 256 -0.9705 2.00000 257 -0.9391 2.00000 258 -0.9235 2.00000 259 -0.9100 2.00000 260 -0.9009 2.00000 261 -0.8974 2.00000 262 -0.8788 2.00000 263 -0.8517 2.00000 264 -0.8245 2.00000 265 -0.8219 2.00000 266 -0.7973 2.00000 267 -0.7858 2.00000 268 -0.7759 2.00000 269 -0.7580 2.00000 270 -0.7563 2.00000 271 -0.7169 2.00000 272 -0.7168 2.00000 273 -0.6964 2.00000 274 -0.6865 2.00000 275 -0.6248 2.00000 276 -0.5760 2.00000 277 -0.5644 2.00000 278 -0.5297 2.00000 279 -0.5080 2.00000 280 -0.4900 2.00000 281 4.8420 0.00000 282 4.9649 0.00000 283 5.8629 0.00000 284 6.0095 0.00000 285 6.2924 0.00000 286 6.3444 0.00000 287 6.4837 0.00000 288 6.6338 0.00000 289 6.6815 0.00000 290 6.8962 0.00000 291 6.9196 0.00000 292 7.0073 0.00000 293 7.1701 0.00000 294 7.1872 0.00000 295 7.2811 0.00000 296 7.2969 0.00000 297 7.3434 0.00000 298 7.4718 0.00000 299 7.5158 0.00000 300 7.5522 0.00000 301 7.5674 0.00000 302 7.6276 0.00000 303 7.6783 0.00000 304 7.7387 0.00000 305 7.7616 0.00000 306 7.7706 0.00000 307 7.8279 0.00000 308 7.8865 0.00000 309 7.9471 0.00000 310 7.9619 0.00000 311 7.9838 0.00000 312 8.0180 0.00000 313 8.0362 0.00000 314 8.1041 0.00000 315 8.1196 0.00000 316 8.1490 0.00000 317 8.1648 0.00000 318 8.1969 0.00000 319 8.2105 0.00000 320 8.2253 0.00000 321 8.2873 0.00000 322 8.2910 0.00000 323 8.3980 0.00000 324 8.4268 0.00000 325 8.4410 0.00000 326 8.4846 0.00000 327 8.5062 0.00000 328 8.5526 0.00000 329 8.5768 0.00000 330 8.5774 0.00000 331 8.6047 0.00000 332 8.6736 0.00000 333 8.6950 0.00000 334 8.7444 0.00000 335 8.7513 0.00000 336 8.7860 0.00000 337 8.8219 0.00000 338 8.8284 0.00000 339 8.8517 0.00000 340 8.8709 0.00000 341 8.9036 0.00000 342 8.9361 0.00000 343 8.9381 0.00000 344 9.0175 0.00000 345 9.0730 0.00000 346 9.0940 0.00000 347 9.1131 0.00000 348 9.1428 0.00000 349 9.1816 0.00000 350 9.2154 0.00000 351 9.2300 0.00000 352 9.2610 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9779 2.00000 2 -27.9779 2.00000 3 -27.7493 2.00000 4 -27.7493 2.00000 5 -27.6504 2.00000 6 -27.6503 2.00000 7 -27.6432 2.00000 8 -27.6432 2.00000 9 -23.3934 2.00000 10 -23.3856 2.00000 11 -23.3305 2.00000 12 -23.3225 2.00000 13 -23.1639 2.00000 14 -23.1537 2.00000 15 -23.1008 2.00000 16 -23.0969 2.00000 17 -20.5923 2.00000 18 -20.5836 2.00000 19 -20.3320 2.00000 20 -20.3169 2.00000 21 -19.8656 2.00000 22 -19.8654 2.00000 23 -19.7856 2.00000 24 -19.7841 2.00000 25 -19.7655 2.00000 26 -19.7580 2.00000 27 -19.7444 2.00000 28 -19.7428 2.00000 29 -19.6842 2.00000 30 -19.6796 2.00000 31 -19.6650 2.00000 32 -19.6571 2.00000 33 -19.6236 2.00000 34 -19.6036 2.00000 35 -19.5278 2.00000 36 -19.5271 2.00000 37 -19.4068 2.00000 38 -19.4030 2.00000 39 -19.2275 2.00000 40 -19.1871 2.00000 41 -19.1641 2.00000 42 -19.1219 2.00000 43 -19.1018 2.00000 44 -19.0995 2.00000 45 -19.0985 2.00000 46 -19.0900 2.00000 47 -19.0832 2.00000 48 -19.0667 2.00000 49 -19.0568 2.00000 50 -19.0480 2.00000 51 -19.0228 2.00000 52 -18.9888 2.00000 53 -18.9716 2.00000 54 -18.9353 2.00000 55 -18.8877 2.00000 56 -18.8738 2.00000 57 -18.8604 2.00000 58 -18.8538 2.00000 59 -18.8494 2.00000 60 -18.8411 2.00000 61 -18.8005 2.00000 62 -18.7892 2.00000 63 -13.4307 2.00000 64 -13.4294 2.00000 65 -13.0174 2.00000 66 -13.0146 2.00000 67 -12.9744 2.00000 68 -12.9736 2.00000 69 -12.8451 2.00000 70 -12.8427 2.00000 71 -11.5070 2.00000 72 -11.5058 2.00000 73 -11.4839 2.00000 74 -11.4833 2.00000 75 -11.4485 2.00000 76 -11.4485 2.00000 77 -11.2845 2.00000 78 -11.2818 2.00000 79 -11.2617 2.00000 80 -11.2574 2.00000 81 -11.2556 2.00000 82 -11.2501 2.00000 83 -11.2364 2.00000 84 -11.2359 2.00000 85 -11.1941 2.00000 86 -11.1938 2.00000 87 -11.1624 2.00000 88 -11.1593 2.00000 89 -11.1494 2.00000 90 -11.1475 2.00000 91 -11.1462 2.00000 92 -11.1397 2.00000 93 -11.1307 2.00000 94 -11.1303 2.00000 95 -9.4778 2.00000 96 -9.2578 2.00000 97 -9.2200 2.00000 98 -9.1014 2.00000 99 -9.0729 2.00000 100 -8.9059 2.00000 101 -8.8750 2.00000 102 -8.6219 2.00000 103 -8.3861 2.00000 104 -8.3729 2.00000 105 -8.2702 2.00000 106 -8.2394 2.00000 107 -7.8143 2.00000 108 -7.8048 2.00000 109 -7.7910 2.00000 110 -7.7506 2.00000 111 -7.6369 2.00000 112 -7.5901 2.00000 113 -7.5836 2.00000 114 -7.5746 2.00000 115 -7.5537 2.00000 116 -7.5009 2.00000 117 -7.5006 2.00000 118 -7.4863 2.00000 119 -7.4250 2.00000 120 -7.4228 2.00000 121 -7.4092 2.00000 122 -7.3811 2.00000 123 -7.3280 2.00000 124 -7.2378 2.00000 125 -7.0401 2.00000 126 -6.9553 2.00000 127 -6.9524 2.00000 128 -6.9172 2.00000 129 -6.7788 2.00000 130 -6.7450 2.00000 131 -6.6052 2.00000 132 -6.5880 2.00000 133 -6.5664 2.00000 134 -6.5031 2.00000 135 -6.4995 2.00000 136 -6.4402 2.00000 137 -6.4373 2.00000 138 -6.4136 2.00000 139 -6.2818 2.00000 140 -6.2282 2.00000 141 -6.2224 2.00000 142 -6.1768 2.00000 143 -6.1429 2.00000 144 -6.1229 2.00000 145 -6.0202 2.00000 146 -5.9487 2.00000 147 -5.7907 2.00000 148 -5.7753 2.00000 149 -5.5635 2.00000 150 -5.5520 2.00000 151 -5.4021 2.00000 152 -5.4000 2.00000 153 -5.3155 2.00000 154 -5.2920 2.00000 155 -4.9863 2.00000 156 -4.9397 2.00000 157 -4.8073 2.00000 158 -4.7868 2.00000 159 -4.7380 2.00000 160 -4.5786 2.00000 161 -4.5742 2.00000 162 -4.5444 2.00000 163 -4.4539 2.00000 164 -4.3292 2.00000 165 -4.3113 2.00000 166 -4.2970 2.00000 167 -4.1683 2.00000 168 -4.1082 2.00000 169 -3.9781 2.00000 170 -3.8215 2.00000 171 -3.6526 2.00000 172 -3.6429 2.00000 173 -3.5794 2.00000 174 -3.5314 2.00000 175 -3.5314 2.00000 176 -3.4812 2.00000 177 -3.4517 2.00000 178 -3.4514 2.00000 179 -3.4370 2.00000 180 -3.3809 2.00000 181 -3.3100 2.00000 182 -3.2997 2.00000 183 -3.2590 2.00000 184 -3.2470 2.00000 185 -3.2364 2.00000 186 -3.1722 2.00000 187 -3.1639 2.00000 188 -3.1460 2.00000 189 -3.1329 2.00000 190 -3.1133 2.00000 191 -3.0336 2.00000 192 -3.0077 2.00000 193 -2.9872 2.00000 194 -2.9499 2.00000 195 -2.9489 2.00000 196 -2.9174 2.00000 197 -2.9144 2.00000 198 -2.8877 2.00000 199 -2.8038 2.00000 200 -2.7982 2.00000 201 -2.7352 2.00000 202 -2.6602 2.00000 203 -2.6313 2.00000 204 -2.6247 2.00000 205 -2.6045 2.00000 206 -2.5988 2.00000 207 -2.5839 2.00000 208 -2.4911 2.00000 209 -2.4513 2.00000 210 -2.4322 2.00000 211 -2.4152 2.00000 212 -2.3685 2.00000 213 -2.3523 2.00000 214 -2.3010 2.00000 215 -2.2995 2.00000 216 -2.2979 2.00000 217 -2.2748 2.00000 218 -2.2527 2.00000 219 -2.1030 2.00000 220 -2.1030 2.00000 221 -2.0971 2.00000 222 -2.0071 2.00000 223 -1.9885 2.00000 224 -1.8544 2.00000 225 -1.8286 2.00000 226 -1.8008 2.00000 227 -1.7633 2.00000 228 -1.7392 2.00000 229 -1.6917 2.00000 230 -1.6633 2.00000 231 -1.6368 2.00000 232 -1.6164 2.00000 233 -1.5981 2.00000 234 -1.5715 2.00000 235 -1.5449 2.00000 236 -1.5428 2.00000 237 -1.4887 2.00000 238 -1.4720 2.00000 239 -1.3806 2.00000 240 -1.3574 2.00000 241 -1.3460 2.00000 242 -1.3417 2.00000 243 -1.3355 2.00000 244 -1.2583 2.00000 245 -1.2328 2.00000 246 -1.1557 2.00000 247 -1.1187 2.00000 248 -1.1113 2.00000 249 -1.0704 2.00000 250 -1.0590 2.00000 251 -1.0533 2.00000 252 -1.0468 2.00000 253 -1.0307 2.00000 254 -1.0220 2.00000 255 -0.9926 2.00000 256 -0.9349 2.00000 257 -0.9315 2.00000 258 -0.9250 2.00000 259 -0.9168 2.00000 260 -0.9131 2.00000 261 -0.8767 2.00000 262 -0.8651 2.00000 263 -0.8547 2.00000 264 -0.8479 2.00000 265 -0.8202 2.00000 266 -0.8031 2.00000 267 -0.7947 2.00000 268 -0.7939 2.00000 269 -0.7746 2.00000 270 -0.7430 2.00000 271 -0.7219 2.00000 272 -0.7086 2.00000 273 -0.6927 2.00000 274 -0.6841 2.00000 275 -0.6252 2.00000 276 -0.5976 2.00000 277 -0.5585 2.00000 278 -0.5376 2.00000 279 -0.4908 2.00000 280 -0.4849 2.00000 281 4.9941 0.00000 282 5.1839 0.00000 283 5.2467 0.00000 284 6.0396 0.00000 285 6.2462 0.00000 286 6.4226 0.00000 287 6.5458 0.00000 288 6.6394 0.00000 289 6.7330 0.00000 290 6.7916 0.00000 291 7.0146 0.00000 292 7.0688 0.00000 293 7.1569 0.00000 294 7.2190 0.00000 295 7.2939 0.00000 296 7.3901 0.00000 297 7.4718 0.00000 298 7.4813 0.00000 299 7.4972 0.00000 300 7.5172 0.00000 301 7.5430 0.00000 302 7.6630 0.00000 303 7.6782 0.00000 304 7.7583 0.00000 305 7.7820 0.00000 306 7.7900 0.00000 307 7.8100 0.00000 308 7.8704 0.00000 309 7.8727 0.00000 310 7.9248 0.00000 311 7.9521 0.00000 312 7.9831 0.00000 313 8.0393 0.00000 314 8.0713 0.00000 315 8.1056 0.00000 316 8.1722 0.00000 317 8.2194 0.00000 318 8.2303 0.00000 319 8.2366 0.00000 320 8.2539 0.00000 321 8.2938 0.00000 322 8.3475 0.00000 323 8.3484 0.00000 324 8.4188 0.00000 325 8.4336 0.00000 326 8.4529 0.00000 327 8.4784 0.00000 328 8.5173 0.00000 329 8.5601 0.00000 330 8.5825 0.00000 331 8.5893 0.00000 332 8.6573 0.00000 333 8.7192 0.00000 334 8.7225 0.00000 335 8.7399 0.00000 336 8.7670 0.00000 337 8.7762 0.00000 338 8.7824 0.00000 339 8.8075 0.00000 340 8.9176 0.00000 341 8.9396 0.00000 342 8.9467 0.00000 343 8.9690 0.00000 344 9.0088 0.00000 345 9.0320 0.00000 346 9.0382 0.00000 347 9.0733 0.00000 348 9.1831 0.00000 349 9.1914 0.00000 350 9.2215 0.00000 351 9.2595 0.00000 352 9.2686 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9779 2.00000 2 -27.9779 2.00000 3 -27.7493 2.00000 4 -27.7493 2.00000 5 -27.6503 2.00000 6 -27.6503 2.00000 7 -27.6433 2.00000 8 -27.6432 2.00000 9 -23.3948 2.00000 10 -23.3834 2.00000 11 -23.3284 2.00000 12 -23.3242 2.00000 13 -23.1629 2.00000 14 -23.1552 2.00000 15 -23.1021 2.00000 16 -23.0957 2.00000 17 -20.5889 2.00000 18 -20.5869 2.00000 19 -20.3273 2.00000 20 -20.3217 2.00000 21 -19.8692 2.00000 22 -19.8638 2.00000 23 -19.8058 2.00000 24 -19.7833 2.00000 25 -19.7689 2.00000 26 -19.7438 2.00000 27 -19.7421 2.00000 28 -19.7308 2.00000 29 -19.6943 2.00000 30 -19.6773 2.00000 31 -19.6618 2.00000 32 -19.6379 2.00000 33 -19.6196 2.00000 34 -19.6190 2.00000 35 -19.5613 2.00000 36 -19.4909 2.00000 37 -19.4280 2.00000 38 -19.3791 2.00000 39 -19.2268 2.00000 40 -19.1784 2.00000 41 -19.1595 2.00000 42 -19.1330 2.00000 43 -19.1054 2.00000 44 -19.1011 2.00000 45 -19.0993 2.00000 46 -19.0872 2.00000 47 -19.0803 2.00000 48 -19.0692 2.00000 49 -19.0665 2.00000 50 -19.0456 2.00000 51 -19.0186 2.00000 52 -18.9903 2.00000 53 -18.9709 2.00000 54 -18.9355 2.00000 55 -18.8904 2.00000 56 -18.8745 2.00000 57 -18.8632 2.00000 58 -18.8556 2.00000 59 -18.8487 2.00000 60 -18.8384 2.00000 61 -18.7985 2.00000 62 -18.7897 2.00000 63 -13.4340 2.00000 64 -13.4337 2.00000 65 -13.0110 2.00000 66 -13.0084 2.00000 67 -12.9742 2.00000 68 -12.9732 2.00000 69 -12.8448 2.00000 70 -12.8428 2.00000 71 -11.5080 2.00000 72 -11.5069 2.00000 73 -11.4848 2.00000 74 -11.4830 2.00000 75 -11.4537 2.00000 76 -11.4532 2.00000 77 -11.2815 2.00000 78 -11.2783 2.00000 79 -11.2623 2.00000 80 -11.2563 2.00000 81 -11.2546 2.00000 82 -11.2503 2.00000 83 -11.2374 2.00000 84 -11.2373 2.00000 85 -11.1944 2.00000 86 -11.1925 2.00000 87 -11.1623 2.00000 88 -11.1595 2.00000 89 -11.1496 2.00000 90 -11.1483 2.00000 91 -11.1445 2.00000 92 -11.1408 2.00000 93 -11.1307 2.00000 94 -11.1294 2.00000 95 -9.3931 2.00000 96 -9.2371 2.00000 97 -9.1709 2.00000 98 -9.1583 2.00000 99 -8.9801 2.00000 100 -8.9511 2.00000 101 -8.9393 2.00000 102 -8.7917 2.00000 103 -8.3787 2.00000 104 -8.3752 2.00000 105 -8.2639 2.00000 106 -8.2567 2.00000 107 -7.7956 2.00000 108 -7.7945 2.00000 109 -7.7891 2.00000 110 -7.7861 2.00000 111 -7.6452 2.00000 112 -7.5967 2.00000 113 -7.5803 2.00000 114 -7.5738 2.00000 115 -7.5563 2.00000 116 -7.4973 2.00000 117 -7.4953 2.00000 118 -7.4654 2.00000 119 -7.4626 2.00000 120 -7.4004 2.00000 121 -7.3992 2.00000 122 -7.3339 2.00000 123 -7.3191 2.00000 124 -7.2429 2.00000 125 -7.0323 2.00000 126 -7.0318 2.00000 127 -6.8835 2.00000 128 -6.8530 2.00000 129 -6.7394 2.00000 130 -6.7305 2.00000 131 -6.6253 2.00000 132 -6.5924 2.00000 133 -6.5714 2.00000 134 -6.4994 2.00000 135 -6.4870 2.00000 136 -6.4180 2.00000 137 -6.3733 2.00000 138 -6.3536 2.00000 139 -6.3293 2.00000 140 -6.3159 2.00000 141 -6.2887 2.00000 142 -6.1779 2.00000 143 -6.1624 2.00000 144 -6.1470 2.00000 145 -5.9813 2.00000 146 -5.9796 2.00000 147 -5.8128 2.00000 148 -5.7405 2.00000 149 -5.5798 2.00000 150 -5.5723 2.00000 151 -5.4080 2.00000 152 -5.3101 2.00000 153 -5.3085 2.00000 154 -5.2904 2.00000 155 -5.0246 2.00000 156 -4.9477 2.00000 157 -4.8643 2.00000 158 -4.7324 2.00000 159 -4.6977 2.00000 160 -4.6617 2.00000 161 -4.5386 2.00000 162 -4.5050 2.00000 163 -4.4552 2.00000 164 -4.3262 2.00000 165 -4.3144 2.00000 166 -4.2710 2.00000 167 -4.1896 2.00000 168 -4.0976 2.00000 169 -3.9393 2.00000 170 -3.9198 2.00000 171 -3.6600 2.00000 172 -3.6037 2.00000 173 -3.5733 2.00000 174 -3.5716 2.00000 175 -3.5232 2.00000 176 -3.4771 2.00000 177 -3.4489 2.00000 178 -3.4327 2.00000 179 -3.4239 2.00000 180 -3.3981 2.00000 181 -3.2558 2.00000 182 -3.2435 2.00000 183 -3.2248 2.00000 184 -3.2007 2.00000 185 -3.1890 2.00000 186 -3.1832 2.00000 187 -3.1691 2.00000 188 -3.1315 2.00000 189 -3.1225 2.00000 190 -3.1016 2.00000 191 -3.0912 2.00000 192 -3.0265 2.00000 193 -3.0241 2.00000 194 -2.9825 2.00000 195 -2.9575 2.00000 196 -2.8975 2.00000 197 -2.8667 2.00000 198 -2.8594 2.00000 199 -2.8555 2.00000 200 -2.7936 2.00000 201 -2.7371 2.00000 202 -2.7100 2.00000 203 -2.6677 2.00000 204 -2.6651 2.00000 205 -2.6594 2.00000 206 -2.6017 2.00000 207 -2.5693 2.00000 208 -2.5653 2.00000 209 -2.4562 2.00000 210 -2.4542 2.00000 211 -2.4226 2.00000 212 -2.4074 2.00000 213 -2.3291 2.00000 214 -2.2975 2.00000 215 -2.2705 2.00000 216 -2.2566 2.00000 217 -2.2410 2.00000 218 -2.2090 2.00000 219 -2.1138 2.00000 220 -2.0708 2.00000 221 -2.0378 2.00000 222 -2.0011 2.00000 223 -1.8535 2.00000 224 -1.8356 2.00000 225 -1.8288 2.00000 226 -1.8165 2.00000 227 -1.8138 2.00000 228 -1.7078 2.00000 229 -1.6966 2.00000 230 -1.6797 2.00000 231 -1.6582 2.00000 232 -1.6276 2.00000 233 -1.6205 2.00000 234 -1.6004 2.00000 235 -1.5891 2.00000 236 -1.5883 2.00000 237 -1.5274 2.00000 238 -1.4873 2.00000 239 -1.3687 2.00000 240 -1.3536 2.00000 241 -1.3505 2.00000 242 -1.3276 2.00000 243 -1.2540 2.00000 244 -1.2374 2.00000 245 -1.1861 2.00000 246 -1.1536 2.00000 247 -1.1415 2.00000 248 -1.1399 2.00000 249 -1.0991 2.00000 250 -1.0734 2.00000 251 -1.0591 2.00000 252 -1.0494 2.00000 253 -1.0128 2.00000 254 -0.9939 2.00000 255 -0.9837 2.00000 256 -0.9800 2.00000 257 -0.9564 2.00000 258 -0.9300 2.00000 259 -0.9273 2.00000 260 -0.9200 2.00000 261 -0.9016 2.00000 262 -0.8523 2.00000 263 -0.8489 2.00000 264 -0.8343 2.00000 265 -0.8342 2.00000 266 -0.8231 2.00000 267 -0.7960 2.00000 268 -0.7920 2.00000 269 -0.7697 2.00000 270 -0.7635 2.00000 271 -0.7593 2.00000 272 -0.7337 2.00000 273 -0.7042 2.00000 274 -0.6569 2.00000 275 -0.6046 2.00000 276 -0.5696 2.00000 277 -0.5628 2.00000 278 -0.5610 2.00000 279 -0.4993 2.00000 280 -0.4729 2.00000 281 5.0609 0.00000 282 5.1854 0.00000 283 5.9242 0.00000 284 6.0175 0.00000 285 6.0704 0.00000 286 6.1453 0.00000 287 6.5744 0.00000 288 6.6327 0.00000 289 6.7064 0.00000 290 6.8734 0.00000 291 6.9108 0.00000 292 6.9976 0.00000 293 7.0322 0.00000 294 7.0577 0.00000 295 7.2518 0.00000 296 7.2882 0.00000 297 7.3091 0.00000 298 7.4542 0.00000 299 7.4825 0.00000 300 7.4962 0.00000 301 7.5430 0.00000 302 7.5888 0.00000 303 7.6408 0.00000 304 7.7254 0.00000 305 7.7298 0.00000 306 7.7387 0.00000 307 7.8618 0.00000 308 7.8774 0.00000 309 7.9470 0.00000 310 7.9763 0.00000 311 7.9968 0.00000 312 8.0313 0.00000 313 8.0508 0.00000 314 8.0576 0.00000 315 8.0941 0.00000 316 8.1203 0.00000 317 8.1205 0.00000 318 8.1964 0.00000 319 8.2506 0.00000 320 8.3065 0.00000 321 8.3167 0.00000 322 8.3419 0.00000 323 8.4061 0.00000 324 8.4437 0.00000 325 8.5125 0.00000 326 8.5200 0.00000 327 8.5300 0.00000 328 8.5305 0.00000 329 8.5639 0.00000 330 8.6547 0.00000 331 8.6616 0.00000 332 8.6851 0.00000 333 8.7074 0.00000 334 8.7240 0.00000 335 8.8264 0.00000 336 8.8407 0.00000 337 8.8453 0.00000 338 8.8658 0.00000 339 8.9159 0.00000 340 8.9402 0.00000 341 8.9606 0.00000 342 8.9821 0.00000 343 8.9901 0.00000 344 9.0644 0.00000 345 9.0751 0.00000 346 9.1105 0.00000 347 9.1167 0.00000 348 9.1496 0.00000 349 9.1603 0.00000 350 9.1867 0.00000 351 9.2632 0.00000 352 9.2890 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9779 2.00000 2 -27.9779 2.00000 3 -27.7493 2.00000 4 -27.7493 2.00000 5 -27.6503 2.00000 6 -27.6503 2.00000 7 -27.6432 2.00000 8 -27.6432 2.00000 9 -23.3940 2.00000 10 -23.3844 2.00000 11 -23.3294 2.00000 12 -23.3233 2.00000 13 -23.1636 2.00000 14 -23.1546 2.00000 15 -23.1015 2.00000 16 -23.0964 2.00000 17 -20.5891 2.00000 18 -20.5870 2.00000 19 -20.3274 2.00000 20 -20.3218 2.00000 21 -19.8689 2.00000 22 -19.8666 2.00000 23 -19.7976 2.00000 24 -19.7842 2.00000 25 -19.7727 2.00000 26 -19.7465 2.00000 27 -19.7412 2.00000 28 -19.7255 2.00000 29 -19.7061 2.00000 30 -19.6718 2.00000 31 -19.6575 2.00000 32 -19.6465 2.00000 33 -19.6191 2.00000 34 -19.6171 2.00000 35 -19.5581 2.00000 36 -19.4915 2.00000 37 -19.4291 2.00000 38 -19.3783 2.00000 39 -19.2266 2.00000 40 -19.1831 2.00000 41 -19.1613 2.00000 42 -19.1288 2.00000 43 -19.1044 2.00000 44 -19.1035 2.00000 45 -19.0962 2.00000 46 -19.0846 2.00000 47 -19.0829 2.00000 48 -19.0681 2.00000 49 -19.0628 2.00000 50 -19.0504 2.00000 51 -19.0208 2.00000 52 -18.9897 2.00000 53 -18.9708 2.00000 54 -18.9350 2.00000 55 -18.8915 2.00000 56 -18.8739 2.00000 57 -18.8612 2.00000 58 -18.8561 2.00000 59 -18.8490 2.00000 60 -18.8399 2.00000 61 -18.7991 2.00000 62 -18.7893 2.00000 63 -13.4341 2.00000 64 -13.4336 2.00000 65 -13.0103 2.00000 66 -13.0091 2.00000 67 -12.9738 2.00000 68 -12.9734 2.00000 69 -12.8439 2.00000 70 -12.8435 2.00000 71 -11.5078 2.00000 72 -11.5073 2.00000 73 -11.4844 2.00000 74 -11.4834 2.00000 75 -11.4537 2.00000 76 -11.4533 2.00000 77 -11.2799 2.00000 78 -11.2798 2.00000 79 -11.2619 2.00000 80 -11.2613 2.00000 81 -11.2495 2.00000 82 -11.2493 2.00000 83 -11.2389 2.00000 84 -11.2383 2.00000 85 -11.1934 2.00000 86 -11.1933 2.00000 87 -11.1612 2.00000 88 -11.1609 2.00000 89 -11.1491 2.00000 90 -11.1488 2.00000 91 -11.1428 2.00000 92 -11.1427 2.00000 93 -11.1300 2.00000 94 -11.1298 2.00000 95 -9.3970 2.00000 96 -9.2165 2.00000 97 -9.1749 2.00000 98 -9.1580 2.00000 99 -8.9779 2.00000 100 -8.9587 2.00000 101 -8.9557 2.00000 102 -8.7827 2.00000 103 -8.3791 2.00000 104 -8.3760 2.00000 105 -8.2633 2.00000 106 -8.2548 2.00000 107 -7.7994 2.00000 108 -7.7962 2.00000 109 -7.7932 2.00000 110 -7.7732 2.00000 111 -7.6395 2.00000 112 -7.6239 2.00000 113 -7.5868 2.00000 114 -7.5496 2.00000 115 -7.5424 2.00000 116 -7.5043 2.00000 117 -7.4897 2.00000 118 -7.4851 2.00000 119 -7.4310 2.00000 120 -7.4271 2.00000 121 -7.3925 2.00000 122 -7.3335 2.00000 123 -7.3313 2.00000 124 -7.2333 2.00000 125 -7.0784 2.00000 126 -7.0119 2.00000 127 -6.8770 2.00000 128 -6.8587 2.00000 129 -6.7111 2.00000 130 -6.6864 2.00000 131 -6.6471 2.00000 132 -6.6435 2.00000 133 -6.5269 2.00000 134 -6.5227 2.00000 135 -6.4959 2.00000 136 -6.4279 2.00000 137 -6.3597 2.00000 138 -6.3541 2.00000 139 -6.3533 2.00000 140 -6.3014 2.00000 141 -6.2536 2.00000 142 -6.1773 2.00000 143 -6.1729 2.00000 144 -6.1615 2.00000 145 -5.9983 2.00000 146 -5.9619 2.00000 147 -5.7912 2.00000 148 -5.7609 2.00000 149 -5.5791 2.00000 150 -5.5516 2.00000 151 -5.4080 2.00000 152 -5.3242 2.00000 153 -5.3111 2.00000 154 -5.2994 2.00000 155 -4.9904 2.00000 156 -4.9894 2.00000 157 -4.8271 2.00000 158 -4.7651 2.00000 159 -4.7099 2.00000 160 -4.6150 2.00000 161 -4.5347 2.00000 162 -4.5165 2.00000 163 -4.4762 2.00000 164 -4.3324 2.00000 165 -4.2965 2.00000 166 -4.2930 2.00000 167 -4.1889 2.00000 168 -4.1007 2.00000 169 -3.9297 2.00000 170 -3.9218 2.00000 171 -3.6632 2.00000 172 -3.6225 2.00000 173 -3.5945 2.00000 174 -3.5184 2.00000 175 -3.5129 2.00000 176 -3.5013 2.00000 177 -3.4468 2.00000 178 -3.4308 2.00000 179 -3.4264 2.00000 180 -3.4011 2.00000 181 -3.2616 2.00000 182 -3.2291 2.00000 183 -3.2158 2.00000 184 -3.2069 2.00000 185 -3.1748 2.00000 186 -3.1697 2.00000 187 -3.1528 2.00000 188 -3.1351 2.00000 189 -3.1300 2.00000 190 -3.1129 2.00000 191 -3.1073 2.00000 192 -3.0581 2.00000 193 -3.0530 2.00000 194 -2.9268 2.00000 195 -2.9142 2.00000 196 -2.9090 2.00000 197 -2.8801 2.00000 198 -2.8511 2.00000 199 -2.8183 2.00000 200 -2.7962 2.00000 201 -2.7369 2.00000 202 -2.7304 2.00000 203 -2.7073 2.00000 204 -2.6846 2.00000 205 -2.6360 2.00000 206 -2.6261 2.00000 207 -2.5818 2.00000 208 -2.5740 2.00000 209 -2.4308 2.00000 210 -2.4232 2.00000 211 -2.4154 2.00000 212 -2.3631 2.00000 213 -2.3329 2.00000 214 -2.3242 2.00000 215 -2.2823 2.00000 216 -2.2549 2.00000 217 -2.2407 2.00000 218 -2.2353 2.00000 219 -2.1124 2.00000 220 -2.0789 2.00000 221 -2.0321 2.00000 222 -1.9989 2.00000 223 -1.8509 2.00000 224 -1.8448 2.00000 225 -1.8349 2.00000 226 -1.8310 2.00000 227 -1.8067 2.00000 228 -1.7137 2.00000 229 -1.6951 2.00000 230 -1.6813 2.00000 231 -1.6463 2.00000 232 -1.6222 2.00000 233 -1.6214 2.00000 234 -1.5975 2.00000 235 -1.5876 2.00000 236 -1.5778 2.00000 237 -1.5152 2.00000 238 -1.5112 2.00000 239 -1.3657 2.00000 240 -1.3496 2.00000 241 -1.3480 2.00000 242 -1.3430 2.00000 243 -1.2542 2.00000 244 -1.2471 2.00000 245 -1.2149 2.00000 246 -1.1557 2.00000 247 -1.1206 2.00000 248 -1.1078 2.00000 249 -1.0823 2.00000 250 -1.0810 2.00000 251 -1.0682 2.00000 252 -1.0518 2.00000 253 -1.0254 2.00000 254 -1.0170 2.00000 255 -0.9710 2.00000 256 -0.9599 2.00000 257 -0.9542 2.00000 258 -0.9357 2.00000 259 -0.9175 2.00000 260 -0.9058 2.00000 261 -0.8864 2.00000 262 -0.8698 2.00000 263 -0.8476 2.00000 264 -0.8395 2.00000 265 -0.8363 2.00000 266 -0.8238 2.00000 267 -0.7976 2.00000 268 -0.7820 2.00000 269 -0.7749 2.00000 270 -0.7540 2.00000 271 -0.7492 2.00000 272 -0.7480 2.00000 273 -0.6971 2.00000 274 -0.6877 2.00000 275 -0.6280 2.00000 276 -0.5745 2.00000 277 -0.5565 2.00000 278 -0.5256 2.00000 279 -0.5007 2.00000 280 -0.4888 2.00000 281 5.1960 0.00000 282 5.3343 0.00000 283 5.6415 0.00000 284 5.6958 0.00000 285 6.2745 0.00000 286 6.3130 0.00000 287 6.3926 0.00000 288 6.4820 0.00000 289 6.7483 0.00000 290 6.8225 0.00000 291 6.8937 0.00000 292 7.0860 0.00000 293 7.1267 0.00000 294 7.2375 0.00000 295 7.2551 0.00000 296 7.3172 0.00000 297 7.3222 0.00000 298 7.3980 0.00000 299 7.4468 0.00000 300 7.5456 0.00000 301 7.5489 0.00000 302 7.5602 0.00000 303 7.6612 0.00000 304 7.7541 0.00000 305 7.7892 0.00000 306 7.8067 0.00000 307 7.8562 0.00000 308 7.9243 0.00000 309 7.9382 0.00000 310 7.9584 0.00000 311 7.9899 0.00000 312 8.0336 0.00000 313 8.0432 0.00000 314 8.0755 0.00000 315 8.1022 0.00000 316 8.1195 0.00000 317 8.1384 0.00000 318 8.1753 0.00000 319 8.2078 0.00000 320 8.2388 0.00000 321 8.2757 0.00000 322 8.2997 0.00000 323 8.3542 0.00000 324 8.4478 0.00000 325 8.4618 0.00000 326 8.4620 0.00000 327 8.5093 0.00000 328 8.5519 0.00000 329 8.6071 0.00000 330 8.6224 0.00000 331 8.6772 0.00000 332 8.7006 0.00000 333 8.7301 0.00000 334 8.7615 0.00000 335 8.7852 0.00000 336 8.8008 0.00000 337 8.8133 0.00000 338 8.8496 0.00000 339 8.8894 0.00000 340 8.8985 0.00000 341 8.9999 0.00000 342 9.0053 0.00000 343 9.0447 0.00000 344 9.0506 0.00000 345 9.0716 0.00000 346 9.1080 0.00000 347 9.1498 0.00000 348 9.1635 0.00000 349 9.1862 0.00000 350 9.2250 0.00000 351 9.2815 0.00000 352 9.2899 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9779 2.00000 2 -27.9779 2.00000 3 -27.7493 2.00000 4 -27.7493 2.00000 5 -27.6503 2.00000 6 -27.6503 2.00000 7 -27.6433 2.00000 8 -27.6432 2.00000 9 -23.3931 2.00000 10 -23.3852 2.00000 11 -23.3303 2.00000 12 -23.3224 2.00000 13 -23.1642 2.00000 14 -23.1539 2.00000 15 -23.1009 2.00000 16 -23.0970 2.00000 17 -20.5891 2.00000 18 -20.5869 2.00000 19 -20.3273 2.00000 20 -20.3219 2.00000 21 -19.8709 2.00000 22 -19.8661 2.00000 23 -19.7855 2.00000 24 -19.7831 2.00000 25 -19.7814 2.00000 26 -19.7445 2.00000 27 -19.7439 2.00000 28 -19.7287 2.00000 29 -19.7114 2.00000 30 -19.6692 2.00000 31 -19.6496 2.00000 32 -19.6494 2.00000 33 -19.6188 2.00000 34 -19.6160 2.00000 35 -19.5609 2.00000 36 -19.4931 2.00000 37 -19.4291 2.00000 38 -19.3765 2.00000 39 -19.2262 2.00000 40 -19.1869 2.00000 41 -19.1644 2.00000 42 -19.1228 2.00000 43 -19.1033 2.00000 44 -19.1031 2.00000 45 -19.0975 2.00000 46 -19.0846 2.00000 47 -19.0818 2.00000 48 -19.0660 2.00000 49 -19.0632 2.00000 50 -19.0503 2.00000 51 -19.0237 2.00000 52 -18.9902 2.00000 53 -18.9711 2.00000 54 -18.9347 2.00000 55 -18.8924 2.00000 56 -18.8740 2.00000 57 -18.8589 2.00000 58 -18.8564 2.00000 59 -18.8486 2.00000 60 -18.8413 2.00000 61 -18.7996 2.00000 62 -18.7889 2.00000 63 -13.4345 2.00000 64 -13.4333 2.00000 65 -13.0098 2.00000 66 -13.0097 2.00000 67 -12.9739 2.00000 68 -12.9731 2.00000 69 -12.8450 2.00000 70 -12.8423 2.00000 71 -11.5077 2.00000 72 -11.5076 2.00000 73 -11.4858 2.00000 74 -11.4820 2.00000 75 -11.4535 2.00000 76 -11.4534 2.00000 77 -11.2813 2.00000 78 -11.2782 2.00000 79 -11.2616 2.00000 80 -11.2576 2.00000 81 -11.2554 2.00000 82 -11.2501 2.00000 83 -11.2381 2.00000 84 -11.2368 2.00000 85 -11.1939 2.00000 86 -11.1937 2.00000 87 -11.1625 2.00000 88 -11.1591 2.00000 89 -11.1509 2.00000 90 -11.1474 2.00000 91 -11.1451 2.00000 92 -11.1401 2.00000 93 -11.1308 2.00000 94 -11.1291 2.00000 95 -9.4000 2.00000 96 -9.2054 2.00000 97 -9.1583 2.00000 98 -9.1548 2.00000 99 -9.0280 2.00000 100 -8.9686 2.00000 101 -8.9289 2.00000 102 -8.7754 2.00000 103 -8.3806 2.00000 104 -8.3779 2.00000 105 -8.2624 2.00000 106 -8.2531 2.00000 107 -7.8009 2.00000 108 -7.7993 2.00000 109 -7.7879 2.00000 110 -7.7573 2.00000 111 -7.6401 2.00000 112 -7.6379 2.00000 113 -7.5674 2.00000 114 -7.5623 2.00000 115 -7.5551 2.00000 116 -7.5095 2.00000 117 -7.5093 2.00000 118 -7.4449 2.00000 119 -7.4299 2.00000 120 -7.4262 2.00000 121 -7.3960 2.00000 122 -7.3746 2.00000 123 -7.3244 2.00000 124 -7.2322 2.00000 125 -7.0618 2.00000 126 -6.9993 2.00000 127 -6.8465 2.00000 128 -6.8323 2.00000 129 -6.7589 2.00000 130 -6.7418 2.00000 131 -6.6526 2.00000 132 -6.5884 2.00000 133 -6.5632 2.00000 134 -6.5231 2.00000 135 -6.4904 2.00000 136 -6.4249 2.00000 137 -6.3638 2.00000 138 -6.3444 2.00000 139 -6.3378 2.00000 140 -6.2995 2.00000 141 -6.2458 2.00000 142 -6.2133 2.00000 143 -6.1609 2.00000 144 -6.1486 2.00000 145 -6.0188 2.00000 146 -5.9366 2.00000 147 -5.7830 2.00000 148 -5.7763 2.00000 149 -5.5769 2.00000 150 -5.5336 2.00000 151 -5.4082 2.00000 152 -5.3625 2.00000 153 -5.3101 2.00000 154 -5.2746 2.00000 155 -5.0164 2.00000 156 -4.9705 2.00000 157 -4.8233 2.00000 158 -4.7762 2.00000 159 -4.7118 2.00000 160 -4.5825 2.00000 161 -4.5280 2.00000 162 -4.5251 2.00000 163 -4.4922 2.00000 164 -4.3406 2.00000 165 -4.3357 2.00000 166 -4.2627 2.00000 167 -4.2025 2.00000 168 -4.0914 2.00000 169 -3.9206 2.00000 170 -3.9182 2.00000 171 -3.6664 2.00000 172 -3.6585 2.00000 173 -3.5623 2.00000 174 -3.5190 2.00000 175 -3.5101 2.00000 176 -3.4928 2.00000 177 -3.4579 2.00000 178 -3.4326 2.00000 179 -3.4322 2.00000 180 -3.4086 2.00000 181 -3.2290 2.00000 182 -3.2177 2.00000 183 -3.2164 2.00000 184 -3.2129 2.00000 185 -3.1823 2.00000 186 -3.1781 2.00000 187 -3.1329 2.00000 188 -3.1212 2.00000 189 -3.1164 2.00000 190 -3.1083 2.00000 191 -3.0715 2.00000 192 -3.0557 2.00000 193 -3.0400 2.00000 194 -3.0121 2.00000 195 -2.9778 2.00000 196 -2.8976 2.00000 197 -2.8738 2.00000 198 -2.8358 2.00000 199 -2.7992 2.00000 200 -2.7991 2.00000 201 -2.7168 2.00000 202 -2.7087 2.00000 203 -2.6944 2.00000 204 -2.6905 2.00000 205 -2.6712 2.00000 206 -2.5869 2.00000 207 -2.5864 2.00000 208 -2.5721 2.00000 209 -2.4636 2.00000 210 -2.4335 2.00000 211 -2.4248 2.00000 212 -2.3705 2.00000 213 -2.3512 2.00000 214 -2.2961 2.00000 215 -2.2807 2.00000 216 -2.2461 2.00000 217 -2.2453 2.00000 218 -2.2284 2.00000 219 -2.1091 2.00000 220 -2.0747 2.00000 221 -2.0478 2.00000 222 -2.0018 2.00000 223 -1.8610 2.00000 224 -1.8462 2.00000 225 -1.8410 2.00000 226 -1.8333 2.00000 227 -1.8020 2.00000 228 -1.7097 2.00000 229 -1.6942 2.00000 230 -1.6838 2.00000 231 -1.6375 2.00000 232 -1.6315 2.00000 233 -1.5984 2.00000 234 -1.5882 2.00000 235 -1.5874 2.00000 236 -1.5846 2.00000 237 -1.5340 2.00000 238 -1.4927 2.00000 239 -1.3697 2.00000 240 -1.3648 2.00000 241 -1.3488 2.00000 242 -1.3442 2.00000 243 -1.2812 2.00000 244 -1.2708 2.00000 245 -1.1846 2.00000 246 -1.1526 2.00000 247 -1.1086 2.00000 248 -1.1054 2.00000 249 -1.0868 2.00000 250 -1.0597 2.00000 251 -1.0563 2.00000 252 -1.0551 2.00000 253 -1.0375 2.00000 254 -1.0062 2.00000 255 -0.9734 2.00000 256 -0.9556 2.00000 257 -0.9515 2.00000 258 -0.9362 2.00000 259 -0.9190 2.00000 260 -0.8998 2.00000 261 -0.8912 2.00000 262 -0.8564 2.00000 263 -0.8505 2.00000 264 -0.8431 2.00000 265 -0.8374 2.00000 266 -0.8189 2.00000 267 -0.8142 2.00000 268 -0.8117 2.00000 269 -0.7760 2.00000 270 -0.7524 2.00000 271 -0.7416 2.00000 272 -0.7300 2.00000 273 -0.6928 2.00000 274 -0.6890 2.00000 275 -0.6433 2.00000 276 -0.5905 2.00000 277 -0.5484 2.00000 278 -0.5317 2.00000 279 -0.4867 2.00000 280 -0.4846 2.00000 281 5.2787 0.00000 282 5.3700 0.00000 283 5.7050 0.00000 284 5.8117 0.00000 285 5.8776 0.00000 286 6.1097 0.00000 287 6.4401 0.00000 288 6.5745 0.00000 289 6.6329 0.00000 290 6.7868 0.00000 291 7.0659 0.00000 292 7.0998 0.00000 293 7.1654 0.00000 294 7.2499 0.00000 295 7.2523 0.00000 296 7.2791 0.00000 297 7.3978 0.00000 298 7.4314 0.00000 299 7.4651 0.00000 300 7.4963 0.00000 301 7.6006 0.00000 302 7.7048 0.00000 303 7.7541 0.00000 304 7.7657 0.00000 305 7.7669 0.00000 306 7.8447 0.00000 307 7.8725 0.00000 308 7.8938 0.00000 309 7.9012 0.00000 310 7.9813 0.00000 311 7.9828 0.00000 312 8.0435 0.00000 313 8.0559 0.00000 314 8.0642 0.00000 315 8.0835 0.00000 316 8.1430 0.00000 317 8.1574 0.00000 318 8.1628 0.00000 319 8.2143 0.00000 320 8.2254 0.00000 321 8.2410 0.00000 322 8.2755 0.00000 323 8.2921 0.00000 324 8.2944 0.00000 325 8.4364 0.00000 326 8.5224 0.00000 327 8.5232 0.00000 328 8.6115 0.00000 329 8.6147 0.00000 330 8.6274 0.00000 331 8.6785 0.00000 332 8.6805 0.00000 333 8.7193 0.00000 334 8.7274 0.00000 335 8.7552 0.00000 336 8.7821 0.00000 337 8.7853 0.00000 338 8.7881 0.00000 339 8.8510 0.00000 340 8.9777 0.00000 341 8.9945 0.00000 342 8.9992 0.00000 343 9.0587 0.00000 344 9.0660 0.00000 345 9.1109 0.00000 346 9.1369 0.00000 347 9.1392 0.00000 348 9.1823 0.00000 349 9.1893 0.00000 350 9.2181 0.00000 351 9.2983 0.00000 352 9.3517 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.155 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.155 -2.163 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.723 -0.000 -0.000 -16.478 -0.000 -0.000 -0.000 -0.001 -0.000 -16.726 0.002 -0.000 -16.480 0.002 -0.002 -0.003 -0.000 0.002 -16.725 -0.000 0.002 -16.479 0.000 0.000 -16.478 -0.000 -0.000 -16.229 -0.000 -0.000 -0.000 -0.001 -0.000 -16.480 0.002 -0.000 -16.231 0.002 -0.002 -0.003 -0.000 0.002 -16.479 -0.000 0.002 -16.230 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.002 0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.009 -0.050 0.000 0.010 0.050 0.000 0.000 0.001 -0.001 0.000 -0.006 0.228 0.000 0.061 0.078 0.000 -0.055 -0.050 0.000 0.000 0.002 0.001 -0.000 0.000 0.000 3.400 0.000 0.000 -1.374 0.000 0.000 0.045 0.009 0.000 0.000 0.000 -0.009 0.061 0.000 3.329 0.066 0.000 -1.333 -0.047 0.000 0.000 0.030 -0.010 -0.010 -0.050 0.078 0.000 0.066 3.319 0.000 -0.047 -1.310 0.000 0.000 -0.030 -0.018 0.005 0.000 0.000 -1.374 0.000 0.000 1.360 0.000 0.000 -0.034 -0.008 0.000 0.000 0.000 0.010 -0.055 0.000 -1.333 -0.047 0.000 1.347 0.028 0.000 0.000 -0.024 0.013 0.009 0.050 -0.050 0.000 -0.047 -1.310 0.000 0.028 1.311 0.000 0.000 0.024 0.016 -0.000 0.000 0.000 0.045 0.000 0.000 -0.034 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.030 -0.030 0.000 -0.024 0.024 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.010 -0.018 0.000 0.013 0.016 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.010 0.005 0.000 0.009 -0.000 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2964446 Edisp (eV): -12.29683 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1148.46213 1148.46213 1148.46213 Ewald -5173.74389 -7787.58443 -7965.18223 0.00000 0.00000 310.37430 Hartree 5838.20582 4121.79277 4148.70308 -0.00001 0.00001 277.75007 E(xc) -2508.41083 -2513.89394 -2513.81710 0.00016 0.00001 0.57631 Local -8871.34335 -4760.99206 -4596.40181 0.00183 0.00002 -602.74073 n-local -687.85855 -694.12958 -698.30184 -0.01392 -0.00052 -1.21443 augment 153.65611 166.98810 164.88481 -0.00135 -0.00009 1.81415 Kinetic 10114.51321 10333.25778 10325.05262 0.06018 0.00537 13.80652 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.03021 -13.19786 -14.02084 -0.00000 0.00000 0.22684 ------------------------------------------------------------------------------------- Total 0.45043 0.70291 -0.62118 0.00000 0.00000 0.59304 in kB 0.47999 0.74904 -0.66194 0.00000 0.00000 0.63195 external pressure = 0.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1503.52 direct lattice vectors reciprocal lattice vectors 19.480808769 0.000000000 -0.050494046 0.051344228 -0.060924865 0.004497311 9.740404385 8.206829826 -0.025247023 0.000000000 0.121849730 0.000000000 -0.823921790 0.000000000 9.406426510 0.000275618 0.000000000 0.106334439 length of vectors 19.480874209 12.736882302 9.442441782 0.079801596 0.121849730 0.106334796 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.144E+03 0.871E-05 0.546E+02 0.143E+03 0.165E-10 -.549E+02 0.120E+01 0.136E-19 0.281E+00 0.688E-02 -.105E-06 0.273E-02 0.144E+03 -.871E-05 -.546E+02 -.143E+03 -.165E-10 0.549E+02 -.120E+01 -.136E-19 -.281E+00 -.688E-02 0.105E-06 -.273E-02 -.145E+03 -.522E-05 0.684E+02 0.144E+03 0.811E-11 -.683E+02 0.110E+01 0.000E+00 -.522E-01 -.738E-02 -.400E-07 -.482E-02 0.145E+03 0.522E-05 -.684E+02 -.144E+03 -.801E-11 0.683E+02 -.110E+01 0.000E+00 0.522E-01 0.738E-02 0.400E-07 0.482E-02 -.337E+02 -.789E+02 -.675E+02 0.331E+02 0.783E+02 0.679E+02 0.553E+00 0.678E+00 -.226E+00 0.694E-03 -.125E-02 -.314E-02 0.337E+02 -.789E+02 0.675E+02 -.331E+02 0.783E+02 -.679E+02 -.553E+00 0.678E+00 0.226E+00 -.694E-03 -.125E-02 0.314E-02 0.337E+02 0.789E+02 0.675E+02 -.331E+02 -.783E+02 -.679E+02 -.553E+00 -.678E+00 0.226E+00 -.694E-03 0.125E-02 0.314E-02 -.337E+02 0.789E+02 -.675E+02 0.331E+02 -.783E+02 0.679E+02 0.553E+00 -.678E+00 -.226E+00 0.694E-03 0.125E-02 -.314E-02 -.111E-12 0.333E-13 -.287E-11 0.126E-11 -.341E-13 0.481E-11 -.827E-24 0.000E+00 0.000E+00 -.270E-12 -.127E-12 0.850E-12 0.361E-13 -.674E-15 0.354E-13 0.287E-13 -.134E-13 0.764E-14 0.310E-24 0.000E+00 0.165E-23 0.652E-12 0.200E-12 -.710E-13 -.571E-13 -.140E-13 -.226E-13 -.253E-13 -.133E-14 0.121E-13 0.258E-24 0.000E+00 0.000E+00 0.996E-14 -.187E-12 -.825E-12 -.661E-12 -.392E-12 0.211E-11 -.230E-13 0.108E-13 -.234E-13 -.969E-25 0.000E+00 0.517E-25 0.163E-12 0.371E-12 0.547E-13 0.236E+01 0.296E+01 -.359E+00 -.238E+01 -.267E+01 0.111E+00 0.401E-01 -.373E+00 0.211E+00 -.382E-03 -.174E-02 0.106E-02 -.236E+01 0.296E+01 0.359E+00 0.238E+01 -.267E+01 -.111E+00 -.401E-01 -.373E+00 -.211E+00 0.382E-03 -.174E-02 -.106E-02 -.236E+01 -.296E+01 0.359E+00 0.238E+01 0.267E+01 -.111E+00 -.401E-01 0.373E+00 -.211E+00 0.382E-03 0.174E-02 -.106E-02 0.236E+01 -.296E+01 -.359E+00 -.238E+01 0.267E+01 0.111E+00 0.401E-01 0.373E+00 0.211E+00 -.382E-03 0.174E-02 0.106E-02 -.521E+02 0.363E+01 -.411E+01 0.509E+02 -.521E+01 0.353E+01 0.117E+01 0.147E+01 0.547E+00 0.434E-03 -.262E-02 -.195E-03 0.521E+02 0.363E+01 0.411E+01 -.509E+02 -.521E+01 -.353E+01 -.117E+01 0.147E+01 -.547E+00 -.433E-03 -.262E-02 0.196E-03 0.521E+02 -.363E+01 0.411E+01 -.509E+02 0.521E+01 -.353E+01 -.117E+01 -.147E+01 -.547E+00 -.434E-03 0.262E-02 0.195E-03 -.521E+02 -.363E+01 -.411E+01 0.509E+02 0.521E+01 0.353E+01 0.117E+01 -.147E+01 0.547E+00 0.433E-03 0.262E-02 -.196E-03 0.546E+02 -.696E+00 0.496E+01 -.569E+02 0.187E+01 -.413E+01 0.226E+01 -.107E+01 -.920E+00 0.676E-03 -.456E-02 0.242E-02 -.546E+02 -.696E+00 -.496E+01 0.569E+02 0.187E+01 0.413E+01 -.226E+01 -.107E+01 0.920E+00 -.676E-03 -.456E-02 -.242E-02 -.546E+02 0.696E+00 -.496E+01 0.569E+02 -.187E+01 0.413E+01 -.226E+01 0.107E+01 0.920E+00 -.676E-03 0.456E-02 -.242E-02 0.546E+02 0.696E+00 0.496E+01 -.569E+02 -.187E+01 -.413E+01 0.226E+01 0.107E+01 -.920E+00 0.676E-03 0.456E-02 0.242E-02 0.659E+00 -.127E-05 -.529E+02 -.942E+00 -.946E-11 0.531E+02 0.350E+00 0.000E+00 -.221E+00 -.442E-02 0.119E-06 0.209E-02 -.659E+00 0.127E-05 0.529E+02 0.942E+00 0.946E-11 -.531E+02 -.350E+00 0.000E+00 0.221E+00 0.442E-02 -.119E-06 -.209E-02 0.383E+01 0.117E-05 0.689E+02 -.398E+01 -.462E-12 -.694E+02 0.208E+00 0.000E+00 0.512E+00 -.393E-02 0.154E-06 -.211E-02 -.383E+01 -.117E-05 -.689E+02 0.398E+01 0.508E-12 0.694E+02 -.208E+00 0.000E+00 -.512E+00 0.393E-02 -.154E-06 0.211E-02 0.103E+02 -.759E+02 0.372E+02 -.104E+02 0.761E+02 -.376E+02 0.242E+00 -.132E+00 0.308E+00 0.323E-02 -.118E-02 0.282E-02 -.103E+02 -.759E+02 -.372E+02 0.104E+02 0.761E+02 0.376E+02 -.242E+00 -.132E+00 -.308E+00 -.323E-02 -.118E-02 -.282E-02 -.103E+02 0.759E+02 -.372E+02 0.104E+02 -.761E+02 0.376E+02 -.242E+00 0.132E+00 -.308E+00 -.323E-02 0.118E-02 -.282E-02 0.103E+02 0.759E+02 0.372E+02 -.104E+02 -.761E+02 -.376E+02 0.242E+00 0.132E+00 0.308E+00 0.323E-02 0.118E-02 0.282E-02 0.163E+02 -.197E+03 0.116E+03 -.269E+02 0.231E+03 -.138E+03 0.106E+02 -.339E+02 0.223E+02 0.469E-03 -.487E-02 -.212E-02 -.163E+02 -.197E+03 -.116E+03 0.269E+02 0.231E+03 0.138E+03 -.106E+02 -.339E+02 -.223E+02 -.469E-03 -.487E-02 0.212E-02 -.163E+02 0.197E+03 -.116E+03 0.269E+02 -.231E+03 0.138E+03 -.106E+02 0.339E+02 -.223E+02 -.469E-03 0.487E-02 0.212E-02 0.163E+02 0.197E+03 0.116E+03 -.269E+02 -.231E+03 -.138E+03 0.106E+02 0.339E+02 0.223E+02 0.469E-03 0.487E-02 -.212E-02 0.121E+02 0.208E+03 0.117E+03 -.210E+02 -.243E+03 -.142E+03 0.897E+01 0.348E+02 0.246E+02 -.214E-02 -.669E-02 0.194E-02 -.121E+02 0.208E+03 -.117E+03 0.210E+02 -.243E+03 0.142E+03 -.897E+01 0.348E+02 -.246E+02 0.214E-02 -.669E-02 -.194E-02 -.121E+02 -.208E+03 -.117E+03 0.210E+02 0.243E+03 0.142E+03 -.897E+01 -.348E+02 -.246E+02 0.214E-02 0.669E-02 -.194E-02 0.121E+02 -.208E+03 0.117E+03 -.210E+02 0.243E+03 -.142E+03 0.897E+01 -.348E+02 0.246E+02 -.214E-02 0.669E-02 0.194E-02 0.300E+02 0.294E+02 -.222E+03 -.431E+02 -.331E+02 0.262E+03 0.132E+02 0.365E+01 -.395E+02 0.667E-03 -.534E-02 -.673E-03 -.300E+02 0.294E+02 0.222E+03 0.431E+02 -.331E+02 -.262E+03 -.132E+02 0.365E+01 0.395E+02 -.667E-03 -.534E-02 0.673E-03 -.300E+02 -.294E+02 0.222E+03 0.431E+02 0.331E+02 -.262E+03 -.132E+02 -.365E+01 0.395E+02 -.667E-03 0.534E-02 0.673E-03 0.300E+02 -.294E+02 -.222E+03 -.431E+02 0.331E+02 0.262E+03 0.132E+02 -.365E+01 -.395E+02 0.667E-03 0.534E-02 -.673E-03 -.107E+02 -.202E+03 0.898E+02 0.328E+01 0.238E+03 -.106E+03 0.746E+01 -.361E+02 0.161E+02 0.110E-02 -.192E-02 0.478E-03 0.107E+02 -.202E+03 -.898E+02 -.328E+01 0.238E+03 0.106E+03 -.746E+01 -.361E+02 -.161E+02 -.110E-02 -.192E-02 -.477E-03 0.107E+02 0.202E+03 -.898E+02 -.328E+01 -.238E+03 0.106E+03 -.746E+01 0.361E+02 -.161E+02 -.110E-02 0.192E-02 -.478E-03 -.107E+02 0.202E+03 0.898E+02 0.328E+01 -.238E+03 -.106E+03 0.746E+01 0.361E+02 0.161E+02 0.110E-02 0.192E-02 0.477E-03 0.845E+01 0.198E+03 0.969E+02 -.179E+02 -.231E+03 -.113E+03 0.950E+01 0.337E+02 0.160E+02 -.122E-02 -.107E-02 -.132E-02 -.845E+01 0.198E+03 -.969E+02 0.179E+02 -.231E+03 0.113E+03 -.950E+01 0.337E+02 -.160E+02 0.122E-02 -.107E-02 0.132E-02 -.845E+01 -.198E+03 -.969E+02 0.179E+02 0.231E+03 0.113E+03 -.950E+01 -.337E+02 -.160E+02 0.122E-02 0.107E-02 0.132E-02 0.845E+01 -.198E+03 0.969E+02 -.179E+02 0.231E+03 -.113E+03 0.950E+01 -.337E+02 0.160E+02 -.122E-02 0.107E-02 -.132E-02 0.202E+02 -.267E+02 -.207E+03 -.324E+02 0.312E+02 0.244E+03 0.123E+02 -.447E+01 -.371E+02 -.254E-02 -.997E-03 0.117E-02 -.202E+02 -.267E+02 0.207E+03 0.324E+02 0.312E+02 -.244E+03 -.123E+02 -.447E+01 0.371E+02 0.254E-02 -.997E-03 -.117E-02 -.202E+02 0.267E+02 0.207E+03 0.324E+02 -.312E+02 -.244E+03 -.123E+02 0.447E+01 0.371E+02 0.254E-02 0.997E-03 -.117E-02 0.202E+02 0.267E+02 -.207E+03 -.324E+02 -.312E+02 0.244E+03 0.123E+02 0.447E+01 -.371E+02 -.254E-02 0.997E-03 0.117E-02 -.246E+03 -.424E+02 -.109E+02 0.286E+03 0.484E+02 0.146E+02 -.403E+02 -.600E+01 -.370E+01 0.878E-03 -.704E-03 0.728E-03 0.246E+03 -.424E+02 0.109E+02 -.286E+03 0.484E+02 -.146E+02 0.403E+02 -.600E+01 0.370E+01 -.878E-03 -.704E-03 -.728E-03 0.246E+03 0.424E+02 0.109E+02 -.286E+03 -.484E+02 -.146E+02 0.403E+02 0.600E+01 0.370E+01 -.878E-03 0.704E-03 -.728E-03 -.246E+03 0.424E+02 -.109E+02 0.286E+03 -.484E+02 0.146E+02 -.403E+02 0.600E+01 -.370E+01 0.878E-03 0.704E-03 0.728E-03 -.277E+03 0.168E+02 0.519E+01 0.324E+03 -.181E+02 -.432E+01 -.467E+02 0.123E+01 -.886E+00 -.448E-02 -.245E-02 -.141E-02 0.277E+03 0.168E+02 -.519E+01 -.324E+03 -.181E+02 0.432E+01 0.467E+02 0.123E+01 0.886E+00 0.448E-02 -.245E-02 0.141E-02 0.277E+03 -.168E+02 -.519E+01 -.324E+03 0.181E+02 0.432E+01 0.467E+02 -.123E+01 0.886E+00 0.448E-02 0.245E-02 0.141E-02 -.277E+03 -.168E+02 0.519E+01 0.324E+03 0.181E+02 -.432E+01 -.467E+02 -.123E+01 -.886E+00 -.448E-02 0.245E-02 -.141E-02 -.579E+01 0.530E-05 -.987E+02 -.123E+02 0.428E-11 0.661E+02 0.180E+02 0.000E+00 0.328E+02 0.768E-03 -.311E-07 0.424E-02 0.579E+01 -.530E-05 0.987E+02 0.123E+02 -.430E-11 -.661E+02 -.180E+02 0.000E+00 -.328E+02 -.768E-03 0.311E-07 -.424E-02 0.600E+01 0.385E-05 -.996E+02 -.823E+01 -.481E-12 0.653E+02 0.237E+01 0.000E+00 0.343E+02 0.370E-02 -.164E-06 -.509E-02 -.600E+01 -.385E-05 0.996E+02 0.823E+01 0.421E-12 -.653E+02 -.237E+01 0.000E+00 -.343E+02 -.370E-02 0.164E-06 0.509E-02 0.293E+02 0.524E+02 -.293E+01 -.347E+02 -.177E+02 -.422E+01 0.531E+01 -.348E+02 0.705E+01 -.310E-02 -.274E-02 -.452E-03 -.293E+02 0.524E+02 0.293E+01 0.347E+02 -.177E+02 0.422E+01 -.531E+01 -.348E+02 -.705E+01 0.310E-02 -.274E-02 0.452E-03 -.293E+02 -.524E+02 0.293E+01 0.347E+02 0.177E+02 0.422E+01 -.531E+01 0.348E+02 -.705E+01 0.310E-02 0.274E-02 0.452E-03 0.293E+02 -.524E+02 -.293E+01 -.347E+02 0.177E+02 -.422E+01 0.531E+01 0.348E+02 0.705E+01 -.310E-02 0.274E-02 -.452E-03 -.125E+01 -.846E+02 0.145E+03 -.225E+02 0.664E+02 -.173E+03 0.237E+02 0.183E+02 0.271E+02 0.244E-02 -.150E-02 0.838E-02 0.125E+01 -.846E+02 -.145E+03 0.225E+02 0.664E+02 0.173E+03 -.237E+02 0.183E+02 -.271E+02 -.244E-02 -.150E-02 -.838E-02 0.125E+01 0.846E+02 -.145E+03 0.225E+02 -.664E+02 0.173E+03 -.237E+02 -.183E+02 -.271E+02 -.244E-02 0.150E-02 -.838E-02 -.125E+01 0.846E+02 0.145E+03 -.225E+02 -.664E+02 -.173E+03 0.237E+02 -.183E+02 0.271E+02 0.244E-02 0.150E-02 0.838E-02 -.229E+02 0.590E+02 0.134E+03 0.822E+01 -.295E+02 -.156E+03 0.146E+02 -.295E+02 0.216E+02 0.763E-04 -.707E-02 -.202E-03 0.229E+02 0.590E+02 -.134E+03 -.822E+01 -.295E+02 0.156E+03 -.146E+02 -.295E+02 -.216E+02 -.762E-04 -.707E-02 0.203E-03 0.229E+02 -.590E+02 -.134E+03 -.822E+01 0.295E+02 0.156E+03 -.146E+02 0.295E+02 -.216E+02 -.763E-04 0.707E-02 0.202E-03 -.229E+02 -.590E+02 0.134E+03 0.822E+01 0.295E+02 -.156E+03 0.146E+02 0.295E+02 0.216E+02 0.762E-04 0.707E-02 -.203E-03 -.199E+02 0.316E+02 -.348E+02 0.399E+02 -.816E+01 0.473E+02 -.199E+02 -.236E+02 -.125E+02 -.100E-02 -.286E-02 0.217E-02 0.199E+02 0.316E+02 0.348E+02 -.399E+02 -.816E+01 -.473E+02 0.199E+02 -.236E+02 0.125E+02 0.100E-02 -.286E-02 -.217E-02 0.199E+02 -.316E+02 0.348E+02 -.399E+02 0.816E+01 -.473E+02 0.199E+02 0.236E+02 0.125E+02 0.100E-02 0.286E-02 -.217E-02 -.199E+02 -.316E+02 -.348E+02 0.399E+02 0.816E+01 0.473E+02 -.199E+02 0.236E+02 -.125E+02 -.100E-02 0.286E-02 0.217E-02 0.203E+02 0.131E-04 -.546E+02 -.498E+02 -.261E-11 0.339E+02 0.294E+02 0.000E+00 0.207E+02 0.553E-02 -.299E-06 -.327E-02 -.203E+02 -.131E-04 0.546E+02 0.498E+02 0.257E-11 -.339E+02 -.294E+02 0.000E+00 -.207E+02 -.553E-02 0.299E-06 0.327E-02 -.740E+02 0.502E-05 -.275E+02 0.819E+02 -.124E-12 0.281E+02 -.776E+01 -.169E-20 -.615E+00 -.569E-03 -.172E-08 0.704E-03 0.740E+02 -.502E-05 0.275E+02 -.819E+02 0.122E-12 -.281E+02 0.776E+01 0.169E-20 0.615E+00 0.569E-03 0.172E-08 -.704E-03 0.221E+02 -.759E-06 -.930E+02 -.248E+02 0.846E-12 0.100E+03 0.285E+01 0.000E+00 -.762E+01 -.465E-03 -.112E-07 0.839E-03 -.221E+02 0.759E-06 0.930E+02 0.248E+02 -.839E-12 -.100E+03 -.285E+01 0.000E+00 0.762E+01 0.465E-03 0.112E-07 -.839E-03 -.495E+02 0.273E-05 -.402E+02 0.558E+02 -.322E-12 0.428E+02 -.635E+01 0.169E-20 -.268E+01 0.535E-03 0.184E-07 -.583E-03 0.495E+02 -.273E-05 0.402E+02 -.558E+02 0.311E-12 -.428E+02 0.635E+01 -.169E-20 0.268E+01 -.535E-03 -.184E-07 0.583E-03 0.538E+02 0.193E-05 -.850E+02 -.592E+02 -.462E-12 0.915E+02 0.541E+01 -.424E-21 -.643E+01 -.196E-03 -.116E-07 -.387E-03 -.538E+02 -.193E-05 0.850E+02 0.592E+02 0.457E-12 -.915E+02 -.541E+01 0.424E-21 0.643E+01 0.196E-03 0.116E-07 0.387E-03 -.384E+02 0.310E+02 -.458E+02 0.432E+02 -.334E+02 0.507E+02 -.477E+01 0.234E+01 -.485E+01 -.806E-03 -.160E-03 -.545E-03 0.384E+02 0.310E+02 0.458E+02 -.432E+02 -.334E+02 -.507E+02 0.477E+01 0.234E+01 0.485E+01 0.806E-03 -.160E-03 0.545E-03 0.384E+02 -.310E+02 0.458E+02 -.432E+02 0.334E+02 -.507E+02 0.477E+01 -.234E+01 0.485E+01 0.806E-03 0.160E-03 0.545E-03 -.384E+02 -.310E+02 -.458E+02 0.432E+02 0.334E+02 0.507E+02 -.477E+01 -.234E+01 -.485E+01 -.806E-03 0.160E-03 -.545E-03 0.431E+02 0.671E+02 0.223E+02 -.475E+02 -.733E+02 -.245E+02 0.438E+01 0.617E+01 0.223E+01 -.785E-03 -.611E-03 -.179E-03 -.431E+02 0.671E+02 -.223E+02 0.475E+02 -.733E+02 0.245E+02 -.438E+01 0.617E+01 -.223E+01 0.785E-03 -.611E-03 0.179E-03 -.431E+02 -.671E+02 -.223E+02 0.475E+02 0.733E+02 0.245E+02 -.438E+01 -.617E+01 -.223E+01 0.785E-03 0.611E-03 0.179E-03 0.431E+02 -.671E+02 0.223E+02 -.475E+02 0.733E+02 -.245E+02 0.438E+01 -.617E+01 0.223E+01 -.785E-03 0.611E-03 -.179E-03 -.703E+02 -.251E+02 0.262E+02 0.779E+02 0.259E+02 -.275E+02 -.753E+01 -.798E+00 0.126E+01 -.430E-04 -.361E-03 0.585E-03 0.703E+02 -.251E+02 -.262E+02 -.779E+02 0.259E+02 0.275E+02 0.753E+01 -.798E+00 -.126E+01 0.429E-04 -.361E-03 -.585E-03 0.703E+02 0.251E+02 -.262E+02 -.779E+02 -.259E+02 0.275E+02 0.753E+01 0.798E+00 -.126E+01 0.430E-04 0.361E-03 -.585E-03 -.703E+02 0.251E+02 0.262E+02 0.779E+02 -.259E+02 -.275E+02 -.753E+01 0.798E+00 0.126E+01 -.429E-04 0.361E-03 0.585E-03 0.101E+02 -.498E+02 -.259E+02 -.123E+02 0.547E+02 0.322E+02 0.217E+01 -.487E+01 -.626E+01 0.245E-03 -.933E-03 0.495E-03 -.101E+02 -.498E+02 0.259E+02 0.123E+02 0.547E+02 -.322E+02 -.217E+01 -.487E+01 0.626E+01 -.245E-03 -.933E-03 -.495E-03 -.101E+02 0.498E+02 0.259E+02 0.123E+02 -.547E+02 -.322E+02 -.217E+01 0.487E+01 0.626E+01 -.245E-03 0.933E-03 -.495E-03 0.101E+02 0.498E+02 -.259E+02 -.123E+02 -.547E+02 0.322E+02 0.217E+01 0.487E+01 -.626E+01 0.245E-03 0.933E-03 0.495E-03 -.703E+02 0.429E+02 0.283E+02 0.776E+02 -.467E+02 -.299E+02 -.721E+01 0.364E+01 0.147E+01 -.374E-03 -.705E-03 -.244E-03 0.703E+02 0.429E+02 -.283E+02 -.776E+02 -.467E+02 0.299E+02 0.721E+01 0.364E+01 -.147E+01 0.374E-03 -.705E-03 0.244E-03 0.703E+02 -.429E+02 -.283E+02 -.776E+02 0.467E+02 0.299E+02 0.721E+01 -.364E+01 -.147E+01 0.374E-03 0.705E-03 0.244E-03 -.703E+02 -.429E+02 0.283E+02 0.776E+02 0.467E+02 -.299E+02 -.721E+01 -.364E+01 0.147E+01 -.374E-03 0.705E-03 -.244E-03 0.274E+02 0.467E+02 -.202E+02 -.314E+02 -.512E+02 0.254E+02 0.405E+01 0.455E+01 -.525E+01 0.619E-03 -.371E-03 -.918E-03 -.274E+02 0.467E+02 0.202E+02 0.314E+02 -.512E+02 -.254E+02 -.405E+01 0.455E+01 0.525E+01 -.619E-03 -.371E-03 0.918E-03 -.274E+02 -.467E+02 0.202E+02 0.314E+02 0.512E+02 -.254E+02 -.405E+01 -.455E+01 0.525E+01 -.619E-03 0.371E-03 0.918E-03 0.274E+02 -.467E+02 -.202E+02 -.314E+02 0.512E+02 0.254E+02 0.405E+01 -.455E+01 -.525E+01 0.619E-03 0.371E-03 -.918E-03 -.594E+01 0.811E+02 -.377E+01 0.697E+01 -.888E+02 0.322E+01 -.102E+01 0.772E+01 0.531E+00 -.428E-03 -.393E-03 0.461E-03 0.594E+01 0.811E+02 0.377E+01 -.697E+01 -.888E+02 -.322E+01 0.102E+01 0.772E+01 -.531E+00 0.428E-03 -.393E-03 -.461E-03 0.594E+01 -.811E+02 0.377E+01 -.697E+01 0.888E+02 -.322E+01 0.102E+01 -.772E+01 -.531E+00 0.428E-03 0.393E-03 -.461E-03 -.594E+01 -.811E+02 -.377E+01 0.697E+01 0.888E+02 0.322E+01 -.102E+01 -.772E+01 0.531E+00 -.428E-03 0.393E-03 0.461E-03 0.439E+02 -.808E+01 0.180E+02 -.507E+02 0.962E+01 -.219E+02 0.671E+01 -.148E+01 0.379E+01 -.241E-03 -.579E-03 0.537E-03 -.439E+02 -.808E+01 -.180E+02 0.507E+02 0.962E+01 0.219E+02 -.671E+01 -.148E+01 -.379E+01 0.241E-03 -.579E-03 -.537E-03 -.439E+02 0.808E+01 -.180E+02 0.507E+02 -.962E+01 0.219E+02 -.671E+01 0.148E+01 -.379E+01 0.241E-03 0.579E-03 -.537E-03 0.439E+02 0.808E+01 0.180E+02 -.507E+02 -.962E+01 -.219E+02 0.671E+01 0.148E+01 0.379E+01 -.241E-03 0.579E-03 0.537E-03 -.603E+02 0.259E-05 0.199E+02 0.673E+02 0.458E-12 -.228E+02 -.702E+01 0.000E+00 0.292E+01 0.729E-03 -.323E-07 -.353E-03 0.603E+02 -.259E-05 -.199E+02 -.673E+02 -.439E-12 0.228E+02 0.702E+01 0.000E+00 -.292E+01 -.729E-03 0.323E-07 0.353E-03 0.578E+01 0.130E-05 -.794E+02 -.569E+01 -.512E-12 0.876E+02 -.132E+00 0.000E+00 -.811E+01 0.742E-03 -.500E-08 -.997E-04 -.578E+01 -.130E-05 0.794E+02 0.569E+01 0.528E-12 -.876E+02 0.132E+00 0.000E+00 0.811E+01 -.742E-03 0.500E-08 0.997E-04 ----------------------------------------------------------------------------------------------- -.346E-10 -.187E-09 0.274E-09 -.266E-12 0.166E-12 -.142E-12 -.261E-14 0.142E-13 0.711E-14 0.148E-11 0.377E-11 0.180E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.23943 0.00000 3.94833 -0.024026 0.000000 -0.003178 5.41745 0.00000 5.40761 0.024026 0.000000 0.003178 3.00943 0.00000 8.75857 -0.016505 0.000000 0.002740 15.64745 0.00000 0.59736 0.016505 0.000000 -0.002740 22.55287 5.05729 7.90831 0.018007 0.006396 -0.012328 15.58483 5.05729 1.39712 -0.018007 0.006396 0.012328 5.84442 3.14954 1.42237 -0.018007 -0.006396 0.012328 12.81246 3.14954 7.93356 0.018007 -0.006396 -0.012328 9.32844 0.00000 4.67797 -0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.45824 4.10341 4.69059 -0.000000 0.000000 -0.000000 14.19865 4.10341 4.66534 -0.000000 0.000000 -0.000000 19.26064 4.10004 2.29360 0.015759 -0.094415 -0.042314 18.87705 4.10004 7.01183 -0.015759 -0.094415 0.042314 9.13665 4.10679 7.03708 -0.015759 0.094415 0.042314 9.52024 4.10679 2.31885 0.015759 0.094415 -0.042314 20.96145 5.48884 4.80523 -0.018669 -0.114104 -0.046198 17.17625 5.48884 4.50020 0.018669 -0.114104 0.046198 7.43584 2.71799 4.52545 0.018669 0.114104 0.046198 11.22104 2.71799 4.83048 -0.018669 0.114104 -0.046198 16.72718 2.71798 9.21146 0.025944 0.088656 -0.088118 21.41051 2.71798 0.09398 -0.025944 0.088656 0.088118 11.67011 5.48885 0.11923 -0.025944 -0.088656 0.088118 6.98678 5.48885 9.23671 0.025944 -0.088656 -0.088118 3.83022 0.00000 2.58158 0.047345 0.000000 -0.034158 14.82666 0.00000 6.77435 -0.047345 0.000000 0.034158 2.08283 0.00000 5.74703 0.043408 0.000000 -0.026793 16.57406 0.00000 3.60891 -0.043408 0.000000 0.026793 22.82256 6.41935 1.26845 0.048949 0.009225 -0.031297 15.31513 6.41935 8.03699 -0.048949 0.009225 0.031297 5.57473 1.78748 8.06223 -0.048949 -0.009225 0.031297 13.08216 1.78748 1.29370 0.048949 -0.009225 -0.031297 20.12789 3.78759 8.58826 -0.037640 0.067369 -0.028705 18.00981 3.78759 0.71717 0.037640 0.067369 0.028705 8.26941 4.41924 0.74242 0.037640 -0.067369 0.028705 10.38748 4.41924 8.61351 -0.037640 -0.067369 -0.028705 20.54719 4.43421 3.86893 -0.005091 -0.017598 0.026733 17.59050 4.43421 5.43651 0.005091 -0.017598 -0.026733 7.85010 3.77262 5.46175 0.005091 0.017598 -0.026733 10.80679 3.77262 3.89418 -0.005091 0.017598 0.026733 20.39258 5.23683 6.15145 0.036964 -0.052050 0.062494 17.74512 5.23683 3.15399 -0.036964 -0.052050 -0.062494 8.00471 2.97000 3.17924 -0.036964 0.052050 -0.062494 10.65218 2.97000 6.17670 0.036964 0.052050 0.062494 20.53369 6.83347 4.32348 -0.023354 0.004025 -0.031745 17.60400 6.83347 4.98196 0.023354 0.004025 0.031745 7.86360 1.37336 5.00721 0.023354 -0.004025 0.031745 10.79329 1.37336 4.34873 -0.023354 -0.004025 -0.031745 20.07169 1.39312 9.02943 0.006694 -0.036080 -0.012177 18.06601 1.39312 0.27601 -0.006694 -0.036080 0.012177 8.32560 6.81371 0.30125 -0.006694 0.036080 0.012177 10.33129 6.81371 9.05468 0.006694 0.036080 -0.012177 20.87665 2.98901 1.47180 0.029944 0.042939 -0.076389 17.26105 2.98901 7.83364 -0.029944 0.042939 0.076389 7.52064 5.21782 7.85889 -0.029944 -0.042939 0.076389 11.13624 5.21782 1.49704 0.029944 -0.042939 -0.076389 22.45072 5.52779 4.90769 0.050032 -0.020120 0.053583 15.68697 5.52779 4.39775 -0.050032 -0.020120 -0.053583 5.94657 2.67904 4.42300 -0.050032 0.020120 -0.053583 12.71032 2.67904 4.93294 0.050032 0.020120 0.053583 3.40092 2.67640 0.16693 0.021081 -0.005390 -0.008738 15.25597 2.67640 9.18901 -0.021081 -0.005390 0.008738 24.99637 5.53043 9.16376 -0.021081 0.005390 0.008738 13.14133 5.53043 0.14168 0.021081 0.005390 -0.008738 0.66324 0.00000 2.19065 -0.126305 0.000000 0.176604 17.99364 0.00000 7.16528 0.126305 0.000000 -0.176604 9.63664 0.00000 6.76193 0.153558 0.000000 -0.019494 9.02025 0.00000 2.59400 -0.153558 0.000000 0.019494 3.56674 2.86151 6.13959 -0.103022 -0.031463 -0.137223 15.09014 2.86151 3.21634 0.103022 -0.031463 0.137223 24.83055 5.34532 3.19109 0.103022 0.031463 0.137223 13.30715 5.34532 6.11435 -0.103022 0.031463 -0.137223 19.83868 5.87670 1.49195 -0.042512 -0.006653 -0.136583 18.29901 5.87670 7.81348 0.042512 -0.006653 0.136583 8.55861 2.33013 7.83873 0.042512 0.006653 0.136583 10.09828 2.33013 1.51720 -0.042512 0.006653 -0.136583 19.30248 2.26208 6.22133 -0.100447 -0.002322 0.017489 18.83522 2.26208 3.08410 0.100447 -0.002322 -0.017489 9.09481 5.94475 3.10935 0.100447 0.002322 -0.017489 9.56207 5.94475 6.24658 -0.100447 0.002322 0.017489 3.53707 3.05836 3.20157 0.056767 -0.111392 0.045198 15.11982 3.05836 6.15436 -0.056767 -0.111392 -0.045198 24.86022 5.14847 6.12912 -0.056767 0.111392 -0.045198 13.27748 5.14847 3.17632 0.056767 0.111392 0.045198 11.97712 0.00000 7.89257 -0.029899 0.000000 0.034914 6.67977 0.00000 1.46336 0.029899 0.000000 -0.034914 1.64971 0.00000 2.28748 0.119332 0.000000 -0.054130 17.00718 0.00000 7.06845 -0.119332 0.000000 0.054130 0.32783 0.00000 3.11545 0.160785 0.000000 -0.196768 18.32906 0.00000 6.24048 -0.160785 0.000000 0.196768 10.56046 0.00000 7.17795 -0.020242 0.000000 -0.077718 8.09643 0.00000 2.17798 0.020242 0.000000 0.077718 9.01512 0.00000 7.51057 0.040130 0.000000 0.040131 9.64177 0.00000 1.84537 -0.040130 0.000000 -0.040131 4.22559 2.51207 6.80933 0.087708 -0.008425 0.081634 14.43129 2.51207 2.54660 -0.087708 -0.008425 -0.081634 24.17170 5.69476 2.52135 -0.087708 0.008425 -0.081634 13.96600 5.69476 6.78408 0.087708 0.008425 0.081634 3.03286 2.07696 5.86997 -0.010854 0.049583 0.005487 15.62403 2.07696 3.48596 0.010854 0.049583 -0.005487 25.36443 6.12987 3.46071 0.010854 -0.049583 -0.005487 12.77327 6.12987 5.84473 -0.010854 -0.049583 0.005487 20.81290 5.99275 1.35484 0.136767 -0.027937 -0.025285 17.32480 5.99275 7.95060 -0.136767 -0.027937 0.025285 7.58439 2.21408 7.97585 -0.136767 0.027937 0.025285 11.07250 2.21408 1.38009 0.136767 0.027937 -0.025285 19.60647 6.46343 2.23908 -0.001956 0.078001 0.110265 18.53122 6.46343 7.06636 0.001956 0.078001 -0.110265 8.79082 1.74340 7.09161 0.001956 -0.078001 -0.110265 9.86607 1.74340 2.26433 -0.001956 -0.078001 0.110265 20.16009 1.81986 6.06642 0.123712 -0.068545 -0.071138 17.97760 1.81986 3.23902 -0.123712 -0.068545 0.071138 8.23720 6.38697 3.26426 -0.123712 0.068545 0.071138 10.41969 6.38697 6.09167 0.123712 0.068545 -0.071138 18.82817 1.68732 6.86437 0.085553 0.027448 -0.028285 19.30952 1.68732 2.44107 -0.085553 0.027448 0.028285 9.56912 6.51951 2.46632 -0.085553 -0.027448 0.028285 9.08777 6.51951 6.88961 0.085553 -0.027448 -0.028285 3.65752 2.08054 3.12934 0.032399 0.012358 -0.003265 14.99937 2.08054 6.22659 -0.032399 0.012358 0.003265 24.73977 6.12629 6.20135 -0.032399 -0.012358 0.003265 13.39792 6.12629 3.10409 0.032399 -0.012358 -0.003265 22.17014 3.22935 2.67054 -0.057731 0.075740 -0.050322 15.96756 3.22935 6.63490 0.057731 0.075740 0.050322 6.22715 4.97748 6.66015 0.057731 -0.075740 0.050322 12.42974 4.97748 2.69578 -0.057731 -0.075740 -0.050322 12.90231 0.00000 7.53751 0.061563 0.000000 -0.030945 5.75458 0.00000 1.81842 -0.061563 0.000000 0.030945 12.02118 0.00000 8.87368 -0.031763 0.000000 0.000935 6.63571 0.00000 0.48225 0.031763 0.000000 -0.000935 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1700035687 eV energy without entropy= -688.1700035687 energy(sigma->0) = -688.17000357 d Force = 0.1179413E-01[ 0.218E-02, 0.214E-01] d Energy = 0.1070854E-01 0.109E-02 d Force =-0.9500009E+01[-0.947E+01,-0.953E+01] d Ewald =-0.8499444E+01-0.100E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5566684E-02 (-0.3583569E+00) number of electron 560.0000016 magnetization augmentation part 35.1692263 magnetization free energy = -0.675878747863E+03 energy without entropy= -0.675878747863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5702947E-02 (-0.7751940E-02) number of electron 560.0000016 magnetization augmentation part 35.1680197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9572 0.9572 free energy = -0.675884450810E+03 energy without entropy= -0.675884450810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.8162210E-03 (-0.1953893E-03) number of electron 560.0000016 magnetization augmentation part 35.1692353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4238 1.0352 1.8124 free energy = -0.675883634589E+03 energy without entropy= -0.675883634589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1843857E-03 (-0.1417738E-03) number of electron 560.0000016 magnetization augmentation part 35.1699513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4154 2.2489 0.9987 0.9987 free energy = -0.675883450203E+03 energy without entropy= -0.675883450203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.5681191E-05 (-0.2195879E-04) number of electron 560.0000016 magnetization augmentation part 35.1695726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 2.4446 1.0950 1.0950 0.8173 free energy = -0.675883444522E+03 energy without entropy= -0.675883444522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2997091E-05 (-0.4695476E-05) number of electron 560.0000016 magnetization augmentation part 35.1695726 magnetization free energy = -0.675883447519E+03 energy without entropy= -0.675883447519E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2493 2 -35.2493 3 -35.0108 4 -35.0108 5 -34.9140 6 -34.9140 7 -34.9140 8 -34.9140 9 -39.0854 10 -39.4460 11 -38.9183 12 -38.9183 13 -38.7375 14 -38.7375 15 -38.7375 16 -38.7375 17 -94.9205 18 -94.9205 19 -94.9205 20 -94.9205 21 -94.7229 22 -94.7229 23 -94.7229 24 -94.7229 25 -93.8031 26 -93.8031 27 -93.4763 28 -93.4763 29 -93.2252 30 -93.2252 31 -93.2252 32 -93.2252 33 -74.2779 34 -74.2779 35 -74.2779 36 -74.2779 37 -74.3867 38 -74.3867 39 -74.3867 40 -74.3867 41 -74.4579 42 -74.4579 43 -74.4579 44 -74.4579 45 -74.5521 46 -74.5521 47 -74.5521 48 -74.5521 49 -74.4342 50 -74.4342 51 -74.4342 52 -74.4342 53 -74.3974 54 -74.3974 55 -74.3974 56 -74.3974 57 -74.5039 58 -74.5039 59 -74.5039 60 -74.5039 61 -74.0557 62 -74.0557 63 -74.0557 64 -74.0557 65 -75.8808 66 -75.8808 67 -75.4315 68 -75.4315 69 -75.1605 70 -75.1605 71 -75.1605 72 -75.1605 73 -74.6975 74 -74.6975 75 -74.6975 76 -74.6975 77 -74.9920 78 -74.9920 79 -74.9920 80 -74.9920 81 -74.9796 82 -74.9796 83 -74.9796 84 -74.9796 85 -75.2079 86 -75.2079 87 -38.9954 88 -38.9954 89 -39.6521 90 -39.6521 91 -38.1944 92 -38.1944 93 -39.5732 94 -39.5732 95 -38.2831 96 -38.2831 97 -38.2831 98 -38.2831 99 -38.7919 100 -38.7919 101 -38.7919 102 -38.7919 103 -38.0235 104 -38.0236 105 -38.0235 106 -38.0236 107 -38.5831 108 -38.5830 109 -38.5831 110 -38.5830 111 -38.6749 112 -38.6749 113 -38.6749 114 -38.6749 115 -38.6657 116 -38.6656 117 -38.6657 118 -38.6656 119 -38.5332 120 -38.5332 121 -38.5332 122 -38.5332 123 -38.1899 124 -38.1900 125 -38.1899 126 -38.1900 127 -38.6754 128 -38.6754 129 -38.8057 130 -38.8057 E-fermi : -0.2383 XC(G=0): -8.6124 alpha+bet : -7.8360 Fermi energy: -0.2382593073 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9757 2.00000 2 -27.9757 2.00000 3 -27.7499 2.00000 4 -27.7499 2.00000 5 -27.6492 2.00000 6 -27.6492 2.00000 7 -27.6421 2.00000 8 -27.6421 2.00000 9 -23.3863 2.00000 10 -23.3749 2.00000 11 -23.3194 2.00000 12 -23.3152 2.00000 13 -23.1706 2.00000 14 -23.1629 2.00000 15 -23.1097 2.00000 16 -23.1034 2.00000 17 -20.5926 2.00000 18 -20.5841 2.00000 19 -20.3135 2.00000 20 -20.2984 2.00000 21 -19.8680 2.00000 22 -19.8644 2.00000 23 -19.7941 2.00000 24 -19.7880 2.00000 25 -19.7641 2.00000 26 -19.7632 2.00000 27 -19.7392 2.00000 28 -19.7382 2.00000 29 -19.6960 2.00000 30 -19.6798 2.00000 31 -19.6633 2.00000 32 -19.6315 2.00000 33 -19.6230 2.00000 34 -19.6106 2.00000 35 -19.5132 2.00000 36 -19.5074 2.00000 37 -19.3918 2.00000 38 -19.3874 2.00000 39 -19.2260 2.00000 40 -19.1792 2.00000 41 -19.1611 2.00000 42 -19.1380 2.00000 43 -19.1026 2.00000 44 -19.1008 2.00000 45 -19.0936 2.00000 46 -19.0901 2.00000 47 -19.0791 2.00000 48 -19.0574 2.00000 49 -19.0518 2.00000 50 -19.0356 2.00000 51 -19.0024 2.00000 52 -18.9904 2.00000 53 -18.9737 2.00000 54 -18.9421 2.00000 55 -18.9014 2.00000 56 -18.8803 2.00000 57 -18.8701 2.00000 58 -18.8691 2.00000 59 -18.8508 2.00000 60 -18.8369 2.00000 61 -18.7973 2.00000 62 -18.7860 2.00000 63 -13.4379 2.00000 64 -13.4369 2.00000 65 -13.0205 2.00000 66 -13.0202 2.00000 67 -12.9732 2.00000 68 -12.9719 2.00000 69 -12.8426 2.00000 70 -12.8423 2.00000 71 -11.5037 2.00000 72 -11.5036 2.00000 73 -11.4825 2.00000 74 -11.4797 2.00000 75 -11.4468 2.00000 76 -11.4466 2.00000 77 -11.2857 2.00000 78 -11.2828 2.00000 79 -11.2622 2.00000 80 -11.2562 2.00000 81 -11.2542 2.00000 82 -11.2507 2.00000 83 -11.2354 2.00000 84 -11.2354 2.00000 85 -11.1938 2.00000 86 -11.1917 2.00000 87 -11.1613 2.00000 88 -11.1587 2.00000 89 -11.1474 2.00000 90 -11.1467 2.00000 91 -11.1444 2.00000 92 -11.1395 2.00000 93 -11.1294 2.00000 94 -11.1290 2.00000 95 -9.4781 2.00000 96 -9.2780 2.00000 97 -9.2484 2.00000 98 -9.1404 2.00000 99 -9.0436 2.00000 100 -8.8512 2.00000 101 -8.8185 2.00000 102 -8.6966 2.00000 103 -8.3773 2.00000 104 -8.3574 2.00000 105 -8.2637 2.00000 106 -8.2352 2.00000 107 -7.8220 2.00000 108 -7.8025 2.00000 109 -7.7940 2.00000 110 -7.7436 2.00000 111 -7.6441 2.00000 112 -7.6434 2.00000 113 -7.5958 2.00000 114 -7.5711 2.00000 115 -7.5334 2.00000 116 -7.5262 2.00000 117 -7.5031 2.00000 118 -7.5003 2.00000 119 -7.4549 2.00000 120 -7.3939 2.00000 121 -7.3872 2.00000 122 -7.3288 2.00000 123 -7.3231 2.00000 124 -7.2317 2.00000 125 -7.0443 2.00000 126 -6.9832 2.00000 127 -6.9293 2.00000 128 -6.9187 2.00000 129 -6.7761 2.00000 130 -6.7337 2.00000 131 -6.6026 2.00000 132 -6.5994 2.00000 133 -6.5896 2.00000 134 -6.5553 2.00000 135 -6.5443 2.00000 136 -6.4295 2.00000 137 -6.4105 2.00000 138 -6.3556 2.00000 139 -6.2709 2.00000 140 -6.2445 2.00000 141 -6.2222 2.00000 142 -6.1884 2.00000 143 -6.1371 2.00000 144 -6.1294 2.00000 145 -5.9988 2.00000 146 -5.9734 2.00000 147 -5.8084 2.00000 148 -5.7509 2.00000 149 -5.5589 2.00000 150 -5.5529 2.00000 151 -5.4051 2.00000 152 -5.3393 2.00000 153 -5.3263 2.00000 154 -5.3145 2.00000 155 -4.9957 2.00000 156 -4.9159 2.00000 157 -4.9081 2.00000 158 -4.7081 2.00000 159 -4.6866 2.00000 160 -4.6409 2.00000 161 -4.5892 2.00000 162 -4.4886 2.00000 163 -4.4667 2.00000 164 -4.3408 2.00000 165 -4.3044 2.00000 166 -4.2565 2.00000 167 -4.1544 2.00000 168 -4.1085 2.00000 169 -3.9604 2.00000 170 -3.8198 2.00000 171 -3.6540 2.00000 172 -3.6407 2.00000 173 -3.5425 2.00000 174 -3.5303 2.00000 175 -3.5222 2.00000 176 -3.4911 2.00000 177 -3.4835 2.00000 178 -3.4137 2.00000 179 -3.4087 2.00000 180 -3.3737 2.00000 181 -3.3355 2.00000 182 -3.2910 2.00000 183 -3.2709 2.00000 184 -3.2595 2.00000 185 -3.2444 2.00000 186 -3.2265 2.00000 187 -3.1707 2.00000 188 -3.1397 2.00000 189 -3.1341 2.00000 190 -3.0598 2.00000 191 -3.0315 2.00000 192 -3.0170 2.00000 193 -3.0112 2.00000 194 -2.9992 2.00000 195 -2.9518 2.00000 196 -2.8878 2.00000 197 -2.8808 2.00000 198 -2.8589 2.00000 199 -2.8329 2.00000 200 -2.8020 2.00000 201 -2.7880 2.00000 202 -2.6857 2.00000 203 -2.6351 2.00000 204 -2.6296 2.00000 205 -2.5984 2.00000 206 -2.5701 2.00000 207 -2.5658 2.00000 208 -2.5148 2.00000 209 -2.4598 2.00000 210 -2.4455 2.00000 211 -2.4218 2.00000 212 -2.3361 2.00000 213 -2.3289 2.00000 214 -2.3232 2.00000 215 -2.3191 2.00000 216 -2.3185 2.00000 217 -2.2727 2.00000 218 -2.2163 2.00000 219 -2.1011 2.00000 220 -2.0897 2.00000 221 -2.0858 2.00000 222 -2.0108 2.00000 223 -1.9803 2.00000 224 -1.8313 2.00000 225 -1.8137 2.00000 226 -1.8024 2.00000 227 -1.7905 2.00000 228 -1.7116 2.00000 229 -1.6958 2.00000 230 -1.6775 2.00000 231 -1.6468 2.00000 232 -1.6142 2.00000 233 -1.6090 2.00000 234 -1.5938 2.00000 235 -1.5623 2.00000 236 -1.5118 2.00000 237 -1.4944 2.00000 238 -1.4543 2.00000 239 -1.3770 2.00000 240 -1.3641 2.00000 241 -1.3529 2.00000 242 -1.3413 2.00000 243 -1.2708 2.00000 244 -1.2460 2.00000 245 -1.2307 2.00000 246 -1.1594 2.00000 247 -1.1483 2.00000 248 -1.1411 2.00000 249 -1.0869 2.00000 250 -1.0815 2.00000 251 -1.0489 2.00000 252 -1.0286 2.00000 253 -1.0193 2.00000 254 -1.0188 2.00000 255 -0.9751 2.00000 256 -0.9670 2.00000 257 -0.9274 2.00000 258 -0.9274 2.00000 259 -0.9214 2.00000 260 -0.9143 2.00000 261 -0.8987 2.00000 262 -0.8852 2.00000 263 -0.8597 2.00000 264 -0.8591 2.00000 265 -0.8083 2.00000 266 -0.8073 2.00000 267 -0.7948 2.00000 268 -0.7645 2.00000 269 -0.7478 2.00000 270 -0.7447 2.00000 271 -0.7379 2.00000 272 -0.7171 2.00000 273 -0.6868 2.00000 274 -0.6840 2.00000 275 -0.6003 2.00000 276 -0.5678 2.00000 277 -0.5651 2.00000 278 -0.5631 2.00000 279 -0.5006 2.00000 280 -0.4747 2.00000 281 4.5094 0.00000 282 5.4500 0.00000 283 5.7621 0.00000 284 6.1612 0.00000 285 6.2407 0.00000 286 6.4336 0.00000 287 6.5468 0.00000 288 6.5947 0.00000 289 6.6273 0.00000 290 6.6711 0.00000 291 6.9797 0.00000 292 7.0271 0.00000 293 7.0400 0.00000 294 7.1457 0.00000 295 7.2210 0.00000 296 7.2816 0.00000 297 7.3716 0.00000 298 7.4043 0.00000 299 7.5063 0.00000 300 7.5498 0.00000 301 7.6271 0.00000 302 7.6631 0.00000 303 7.6651 0.00000 304 7.7487 0.00000 305 7.7577 0.00000 306 7.7989 0.00000 307 7.8947 0.00000 308 7.9136 0.00000 309 7.9151 0.00000 310 7.9229 0.00000 311 7.9772 0.00000 312 8.0523 0.00000 313 8.0865 0.00000 314 8.0958 0.00000 315 8.1310 0.00000 316 8.1887 0.00000 317 8.2015 0.00000 318 8.2181 0.00000 319 8.2343 0.00000 320 8.2369 0.00000 321 8.2421 0.00000 322 8.2597 0.00000 323 8.3691 0.00000 324 8.4137 0.00000 325 8.4252 0.00000 326 8.4425 0.00000 327 8.4820 0.00000 328 8.4821 0.00000 329 8.4865 0.00000 330 8.6217 0.00000 331 8.6801 0.00000 332 8.7002 0.00000 333 8.7017 0.00000 334 8.7211 0.00000 335 8.7765 0.00000 336 8.7874 0.00000 337 8.8438 0.00000 338 8.8457 0.00000 339 8.8857 0.00000 340 8.8991 0.00000 341 8.9387 0.00000 342 8.9403 0.00000 343 8.9768 0.00000 344 8.9811 0.00000 345 9.0633 0.00000 346 9.0769 0.00000 347 9.0829 0.00000 348 9.1163 0.00000 349 9.1782 0.00000 350 9.1960 0.00000 351 9.2001 0.00000 352 9.2052 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9757 2.00000 2 -27.9757 2.00000 3 -27.7499 2.00000 4 -27.7499 2.00000 5 -27.6492 2.00000 6 -27.6492 2.00000 7 -27.6421 2.00000 8 -27.6421 2.00000 9 -23.3855 2.00000 10 -23.3758 2.00000 11 -23.3203 2.00000 12 -23.3142 2.00000 13 -23.1712 2.00000 14 -23.1623 2.00000 15 -23.1091 2.00000 16 -23.1040 2.00000 17 -20.5926 2.00000 18 -20.5840 2.00000 19 -20.3136 2.00000 20 -20.2986 2.00000 21 -19.8665 2.00000 22 -19.8661 2.00000 23 -19.7912 2.00000 24 -19.7893 2.00000 25 -19.7669 2.00000 26 -19.7645 2.00000 27 -19.7377 2.00000 28 -19.7346 2.00000 29 -19.6949 2.00000 30 -19.6816 2.00000 31 -19.6591 2.00000 32 -19.6491 2.00000 33 -19.6153 2.00000 34 -19.6078 2.00000 35 -19.5114 2.00000 36 -19.5073 2.00000 37 -19.3909 2.00000 38 -19.3888 2.00000 39 -19.2256 2.00000 40 -19.1839 2.00000 41 -19.1630 2.00000 42 -19.1338 2.00000 43 -19.0995 2.00000 44 -19.0974 2.00000 45 -19.0948 2.00000 46 -19.0936 2.00000 47 -19.0766 2.00000 48 -19.0597 2.00000 49 -19.0537 2.00000 50 -19.0319 2.00000 51 -19.0051 2.00000 52 -18.9903 2.00000 53 -18.9737 2.00000 54 -18.9419 2.00000 55 -18.9007 2.00000 56 -18.8819 2.00000 57 -18.8705 2.00000 58 -18.8671 2.00000 59 -18.8503 2.00000 60 -18.8376 2.00000 61 -18.7981 2.00000 62 -18.7855 2.00000 63 -13.4375 2.00000 64 -13.4373 2.00000 65 -13.0209 2.00000 66 -13.0197 2.00000 67 -12.9731 2.00000 68 -12.9721 2.00000 69 -12.8429 2.00000 70 -12.8418 2.00000 71 -11.5040 2.00000 72 -11.5035 2.00000 73 -11.4816 2.00000 74 -11.4805 2.00000 75 -11.4468 2.00000 76 -11.4466 2.00000 77 -11.2843 2.00000 78 -11.2841 2.00000 79 -11.2620 2.00000 80 -11.2617 2.00000 81 -11.2494 2.00000 82 -11.2493 2.00000 83 -11.2366 2.00000 84 -11.2362 2.00000 85 -11.1926 2.00000 86 -11.1925 2.00000 87 -11.1602 2.00000 88 -11.1601 2.00000 89 -11.1477 2.00000 90 -11.1471 2.00000 91 -11.1420 2.00000 92 -11.1417 2.00000 93 -11.1291 2.00000 94 -11.1291 2.00000 95 -9.4521 2.00000 96 -9.3513 2.00000 97 -9.2173 2.00000 98 -9.1136 2.00000 99 -9.0131 2.00000 100 -8.9134 2.00000 101 -8.7844 2.00000 102 -8.7148 2.00000 103 -8.3774 2.00000 104 -8.3587 2.00000 105 -8.2612 2.00000 106 -8.2324 2.00000 107 -7.8187 2.00000 108 -7.8022 2.00000 109 -7.7950 2.00000 110 -7.7520 2.00000 111 -7.6395 2.00000 112 -7.6279 2.00000 113 -7.5883 2.00000 114 -7.5833 2.00000 115 -7.5351 2.00000 116 -7.5189 2.00000 117 -7.5101 2.00000 118 -7.4706 2.00000 119 -7.4430 2.00000 120 -7.4129 2.00000 121 -7.4001 2.00000 122 -7.3459 2.00000 123 -7.3108 2.00000 124 -7.2366 2.00000 125 -7.0392 2.00000 126 -7.0004 2.00000 127 -6.9570 2.00000 128 -6.9523 2.00000 129 -6.7054 2.00000 130 -6.6808 2.00000 131 -6.6615 2.00000 132 -6.6413 2.00000 133 -6.5502 2.00000 134 -6.5472 2.00000 135 -6.4956 2.00000 136 -6.4434 2.00000 137 -6.4177 2.00000 138 -6.4006 2.00000 139 -6.2598 2.00000 140 -6.2503 2.00000 141 -6.2191 2.00000 142 -6.1908 2.00000 143 -6.1311 2.00000 144 -6.1310 2.00000 145 -6.0073 2.00000 146 -5.9633 2.00000 147 -5.7979 2.00000 148 -5.7619 2.00000 149 -5.5511 2.00000 150 -5.5492 2.00000 151 -5.4058 2.00000 152 -5.3411 2.00000 153 -5.3331 2.00000 154 -5.3200 2.00000 155 -4.9586 2.00000 156 -4.9532 2.00000 157 -4.8532 2.00000 158 -4.7694 2.00000 159 -4.6930 2.00000 160 -4.6116 2.00000 161 -4.5761 2.00000 162 -4.4991 2.00000 163 -4.4805 2.00000 164 -4.3237 2.00000 165 -4.3141 2.00000 166 -4.2673 2.00000 167 -4.1468 2.00000 168 -4.1162 2.00000 169 -3.9680 2.00000 170 -3.8230 2.00000 171 -3.6388 2.00000 172 -3.6192 2.00000 173 -3.5593 2.00000 174 -3.5532 2.00000 175 -3.5173 2.00000 176 -3.4998 2.00000 177 -3.4531 2.00000 178 -3.4409 2.00000 179 -3.4157 2.00000 180 -3.4050 2.00000 181 -3.3136 2.00000 182 -3.2939 2.00000 183 -3.2554 2.00000 184 -3.2413 2.00000 185 -3.2123 2.00000 186 -3.1955 2.00000 187 -3.1801 2.00000 188 -3.1679 2.00000 189 -3.1173 2.00000 190 -3.1163 2.00000 191 -3.0352 2.00000 192 -3.0274 2.00000 193 -2.9938 2.00000 194 -2.9734 2.00000 195 -2.9447 2.00000 196 -2.9199 2.00000 197 -2.9041 2.00000 198 -2.8827 2.00000 199 -2.8351 2.00000 200 -2.7935 2.00000 201 -2.7267 2.00000 202 -2.7226 2.00000 203 -2.6238 2.00000 204 -2.6217 2.00000 205 -2.5879 2.00000 206 -2.5836 2.00000 207 -2.5374 2.00000 208 -2.5186 2.00000 209 -2.4613 2.00000 210 -2.4320 2.00000 211 -2.3709 2.00000 212 -2.3607 2.00000 213 -2.3377 2.00000 214 -2.3269 2.00000 215 -2.3204 2.00000 216 -2.2972 2.00000 217 -2.2742 2.00000 218 -2.2564 2.00000 219 -2.1019 2.00000 220 -2.0936 2.00000 221 -2.0607 2.00000 222 -2.0591 2.00000 223 -1.9383 2.00000 224 -1.8395 2.00000 225 -1.8292 2.00000 226 -1.7898 2.00000 227 -1.7787 2.00000 228 -1.7439 2.00000 229 -1.6638 2.00000 230 -1.6610 2.00000 231 -1.6532 2.00000 232 -1.6477 2.00000 233 -1.6202 2.00000 234 -1.5778 2.00000 235 -1.5322 2.00000 236 -1.5288 2.00000 237 -1.5030 2.00000 238 -1.4691 2.00000 239 -1.3827 2.00000 240 -1.3556 2.00000 241 -1.3511 2.00000 242 -1.3358 2.00000 243 -1.2794 2.00000 244 -1.2719 2.00000 245 -1.2258 2.00000 246 -1.1600 2.00000 247 -1.1360 2.00000 248 -1.1280 2.00000 249 -1.0749 2.00000 250 -1.0605 2.00000 251 -1.0584 2.00000 252 -1.0442 2.00000 253 -1.0257 2.00000 254 -1.0235 2.00000 255 -0.9851 2.00000 256 -0.9724 2.00000 257 -0.9381 2.00000 258 -0.9227 2.00000 259 -0.9105 2.00000 260 -0.9006 2.00000 261 -0.8975 2.00000 262 -0.8835 2.00000 263 -0.8565 2.00000 264 -0.8272 2.00000 265 -0.8261 2.00000 266 -0.7990 2.00000 267 -0.7892 2.00000 268 -0.7748 2.00000 269 -0.7607 2.00000 270 -0.7601 2.00000 271 -0.7217 2.00000 272 -0.7186 2.00000 273 -0.6979 2.00000 274 -0.6877 2.00000 275 -0.6234 2.00000 276 -0.5742 2.00000 277 -0.5629 2.00000 278 -0.5258 2.00000 279 -0.5054 2.00000 280 -0.4876 2.00000 281 4.8439 0.00000 282 4.9695 0.00000 283 5.8668 0.00000 284 6.0141 0.00000 285 6.2944 0.00000 286 6.3459 0.00000 287 6.4818 0.00000 288 6.6369 0.00000 289 6.6835 0.00000 290 6.8996 0.00000 291 6.9208 0.00000 292 7.0120 0.00000 293 7.1709 0.00000 294 7.1857 0.00000 295 7.2808 0.00000 296 7.2990 0.00000 297 7.3417 0.00000 298 7.4677 0.00000 299 7.5093 0.00000 300 7.5486 0.00000 301 7.5660 0.00000 302 7.6278 0.00000 303 7.6759 0.00000 304 7.7317 0.00000 305 7.7603 0.00000 306 7.7660 0.00000 307 7.8245 0.00000 308 7.8858 0.00000 309 7.9415 0.00000 310 7.9641 0.00000 311 7.9771 0.00000 312 8.0144 0.00000 313 8.0375 0.00000 314 8.1040 0.00000 315 8.1206 0.00000 316 8.1472 0.00000 317 8.1679 0.00000 318 8.1984 0.00000 319 8.2054 0.00000 320 8.2252 0.00000 321 8.2865 0.00000 322 8.2872 0.00000 323 8.4018 0.00000 324 8.4229 0.00000 325 8.4353 0.00000 326 8.4858 0.00000 327 8.5035 0.00000 328 8.5511 0.00000 329 8.5712 0.00000 330 8.5750 0.00000 331 8.5923 0.00000 332 8.6715 0.00000 333 8.6936 0.00000 334 8.7430 0.00000 335 8.7472 0.00000 336 8.7867 0.00000 337 8.8235 0.00000 338 8.8237 0.00000 339 8.8512 0.00000 340 8.8701 0.00000 341 8.9069 0.00000 342 8.9333 0.00000 343 8.9416 0.00000 344 9.0151 0.00000 345 9.0699 0.00000 346 9.0965 0.00000 347 9.1127 0.00000 348 9.1432 0.00000 349 9.1737 0.00000 350 9.2196 0.00000 351 9.2289 0.00000 352 9.2550 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9757 2.00000 2 -27.9757 2.00000 3 -27.7499 2.00000 4 -27.7499 2.00000 5 -27.6492 2.00000 6 -27.6492 2.00000 7 -27.6421 2.00000 8 -27.6421 2.00000 9 -23.3846 2.00000 10 -23.3767 2.00000 11 -23.3214 2.00000 12 -23.3133 2.00000 13 -23.1718 2.00000 14 -23.1617 2.00000 15 -23.1085 2.00000 16 -23.1047 2.00000 17 -20.5927 2.00000 18 -20.5841 2.00000 19 -20.3135 2.00000 20 -20.2986 2.00000 21 -19.8666 2.00000 22 -19.8664 2.00000 23 -19.7901 2.00000 24 -19.7882 2.00000 25 -19.7704 2.00000 26 -19.7618 2.00000 27 -19.7404 2.00000 28 -19.7386 2.00000 29 -19.6839 2.00000 30 -19.6814 2.00000 31 -19.6621 2.00000 32 -19.6525 2.00000 33 -19.6199 2.00000 34 -19.6020 2.00000 35 -19.5122 2.00000 36 -19.5081 2.00000 37 -19.3898 2.00000 38 -19.3892 2.00000 39 -19.2246 2.00000 40 -19.1878 2.00000 41 -19.1663 2.00000 42 -19.1286 2.00000 43 -19.0992 2.00000 44 -19.0965 2.00000 45 -19.0962 2.00000 46 -19.0883 2.00000 47 -19.0827 2.00000 48 -19.0580 2.00000 49 -19.0507 2.00000 50 -19.0327 2.00000 51 -19.0082 2.00000 52 -18.9909 2.00000 53 -18.9739 2.00000 54 -18.9416 2.00000 55 -18.8984 2.00000 56 -18.8829 2.00000 57 -18.8722 2.00000 58 -18.8659 2.00000 59 -18.8495 2.00000 60 -18.8385 2.00000 61 -18.7989 2.00000 62 -18.7849 2.00000 63 -13.4380 2.00000 64 -13.4368 2.00000 65 -13.0216 2.00000 66 -13.0191 2.00000 67 -12.9728 2.00000 68 -12.9722 2.00000 69 -12.8435 2.00000 70 -12.8411 2.00000 71 -11.5044 2.00000 72 -11.5033 2.00000 73 -11.4813 2.00000 74 -11.4807 2.00000 75 -11.4467 2.00000 76 -11.4466 2.00000 77 -11.2854 2.00000 78 -11.2828 2.00000 79 -11.2616 2.00000 80 -11.2577 2.00000 81 -11.2550 2.00000 82 -11.2503 2.00000 83 -11.2360 2.00000 84 -11.2349 2.00000 85 -11.1933 2.00000 86 -11.1929 2.00000 87 -11.1615 2.00000 88 -11.1584 2.00000 89 -11.1482 2.00000 90 -11.1463 2.00000 91 -11.1450 2.00000 92 -11.1387 2.00000 93 -11.1294 2.00000 94 -11.1291 2.00000 95 -9.4830 2.00000 96 -9.2621 2.00000 97 -9.2255 2.00000 98 -9.1014 2.00000 99 -9.0774 2.00000 100 -8.9044 2.00000 101 -8.8739 2.00000 102 -8.6204 2.00000 103 -8.3775 2.00000 104 -8.3640 2.00000 105 -8.2628 2.00000 106 -8.2321 2.00000 107 -7.8175 2.00000 108 -7.8066 2.00000 109 -7.7915 2.00000 110 -7.7588 2.00000 111 -7.6377 2.00000 112 -7.6008 2.00000 113 -7.5959 2.00000 114 -7.5822 2.00000 115 -7.5513 2.00000 116 -7.5049 2.00000 117 -7.4987 2.00000 118 -7.4853 2.00000 119 -7.4245 2.00000 120 -7.4207 2.00000 121 -7.4075 2.00000 122 -7.3780 2.00000 123 -7.3262 2.00000 124 -7.2332 2.00000 125 -7.0437 2.00000 126 -6.9611 2.00000 127 -6.9588 2.00000 128 -6.9164 2.00000 129 -6.7797 2.00000 130 -6.7478 2.00000 131 -6.6066 2.00000 132 -6.5873 2.00000 133 -6.5692 2.00000 134 -6.5051 2.00000 135 -6.5005 2.00000 136 -6.4425 2.00000 137 -6.4376 2.00000 138 -6.4138 2.00000 139 -6.2813 2.00000 140 -6.2293 2.00000 141 -6.2220 2.00000 142 -6.1796 2.00000 143 -6.1434 2.00000 144 -6.1236 2.00000 145 -6.0194 2.00000 146 -5.9488 2.00000 147 -5.7887 2.00000 148 -5.7733 2.00000 149 -5.5499 2.00000 150 -5.5395 2.00000 151 -5.4070 2.00000 152 -5.3942 2.00000 153 -5.3198 2.00000 154 -5.2855 2.00000 155 -4.9804 2.00000 156 -4.9332 2.00000 157 -4.8008 2.00000 158 -4.7960 2.00000 159 -4.7321 2.00000 160 -4.5900 2.00000 161 -4.5659 2.00000 162 -4.5527 2.00000 163 -4.4461 2.00000 164 -4.3232 2.00000 165 -4.3141 2.00000 166 -4.2848 2.00000 167 -4.1517 2.00000 168 -4.1028 2.00000 169 -3.9727 2.00000 170 -3.8097 2.00000 171 -3.6486 2.00000 172 -3.6431 2.00000 173 -3.5792 2.00000 174 -3.5312 2.00000 175 -3.5269 2.00000 176 -3.4796 2.00000 177 -3.4516 2.00000 178 -3.4514 2.00000 179 -3.4385 2.00000 180 -3.3815 2.00000 181 -3.3122 2.00000 182 -3.3010 2.00000 183 -3.2600 2.00000 184 -3.2498 2.00000 185 -3.2362 2.00000 186 -3.1666 2.00000 187 -3.1628 2.00000 188 -3.1491 2.00000 189 -3.1306 2.00000 190 -3.1095 2.00000 191 -3.0371 2.00000 192 -3.0104 2.00000 193 -2.9917 2.00000 194 -2.9525 2.00000 195 -2.9514 2.00000 196 -2.9176 2.00000 197 -2.9146 2.00000 198 -2.8924 2.00000 199 -2.8056 2.00000 200 -2.7962 2.00000 201 -2.7315 2.00000 202 -2.6594 2.00000 203 -2.6331 2.00000 204 -2.6259 2.00000 205 -2.6064 2.00000 206 -2.5983 2.00000 207 -2.5835 2.00000 208 -2.4906 2.00000 209 -2.4512 2.00000 210 -2.4322 2.00000 211 -2.4164 2.00000 212 -2.3629 2.00000 213 -2.3556 2.00000 214 -2.3014 2.00000 215 -2.2986 2.00000 216 -2.2960 2.00000 217 -2.2737 2.00000 218 -2.2541 2.00000 219 -2.1000 2.00000 220 -2.0994 2.00000 221 -2.0929 2.00000 222 -1.9979 2.00000 223 -1.9863 2.00000 224 -1.8551 2.00000 225 -1.8300 2.00000 226 -1.7959 2.00000 227 -1.7635 2.00000 228 -1.7279 2.00000 229 -1.6958 2.00000 230 -1.6634 2.00000 231 -1.6394 2.00000 232 -1.6215 2.00000 233 -1.6008 2.00000 234 -1.5778 2.00000 235 -1.5475 2.00000 236 -1.5464 2.00000 237 -1.4912 2.00000 238 -1.4660 2.00000 239 -1.3842 2.00000 240 -1.3550 2.00000 241 -1.3491 2.00000 242 -1.3400 2.00000 243 -1.3353 2.00000 244 -1.2587 2.00000 245 -1.2346 2.00000 246 -1.1562 2.00000 247 -1.1188 2.00000 248 -1.1112 2.00000 249 -1.0742 2.00000 250 -1.0628 2.00000 251 -1.0526 2.00000 252 -1.0452 2.00000 253 -1.0293 2.00000 254 -1.0201 2.00000 255 -0.9949 2.00000 256 -0.9340 2.00000 257 -0.9321 2.00000 258 -0.9252 2.00000 259 -0.9185 2.00000 260 -0.9109 2.00000 261 -0.8807 2.00000 262 -0.8715 2.00000 263 -0.8573 2.00000 264 -0.8504 2.00000 265 -0.8190 2.00000 266 -0.8077 2.00000 267 -0.7968 2.00000 268 -0.7952 2.00000 269 -0.7784 2.00000 270 -0.7435 2.00000 271 -0.7276 2.00000 272 -0.7072 2.00000 273 -0.6967 2.00000 274 -0.6863 2.00000 275 -0.6237 2.00000 276 -0.5963 2.00000 277 -0.5567 2.00000 278 -0.5347 2.00000 279 -0.4885 2.00000 280 -0.4816 2.00000 281 4.9972 0.00000 282 5.1904 0.00000 283 5.2474 0.00000 284 6.0394 0.00000 285 6.2475 0.00000 286 6.4224 0.00000 287 6.5531 0.00000 288 6.6450 0.00000 289 6.7347 0.00000 290 6.7949 0.00000 291 7.0184 0.00000 292 7.0728 0.00000 293 7.1540 0.00000 294 7.2166 0.00000 295 7.2962 0.00000 296 7.3840 0.00000 297 7.4670 0.00000 298 7.4774 0.00000 299 7.4938 0.00000 300 7.5165 0.00000 301 7.5398 0.00000 302 7.6662 0.00000 303 7.6774 0.00000 304 7.7539 0.00000 305 7.7824 0.00000 306 7.7862 0.00000 307 7.8021 0.00000 308 7.8681 0.00000 309 7.8726 0.00000 310 7.9212 0.00000 311 7.9504 0.00000 312 7.9762 0.00000 313 8.0389 0.00000 314 8.0708 0.00000 315 8.1113 0.00000 316 8.1705 0.00000 317 8.2127 0.00000 318 8.2293 0.00000 319 8.2384 0.00000 320 8.2488 0.00000 321 8.2883 0.00000 322 8.3426 0.00000 323 8.3499 0.00000 324 8.4141 0.00000 325 8.4363 0.00000 326 8.4510 0.00000 327 8.4767 0.00000 328 8.5124 0.00000 329 8.5604 0.00000 330 8.5805 0.00000 331 8.5844 0.00000 332 8.6581 0.00000 333 8.7198 0.00000 334 8.7214 0.00000 335 8.7359 0.00000 336 8.7623 0.00000 337 8.7775 0.00000 338 8.7810 0.00000 339 8.8070 0.00000 340 8.9223 0.00000 341 8.9411 0.00000 342 8.9490 0.00000 343 8.9624 0.00000 344 9.0143 0.00000 345 9.0321 0.00000 346 9.0338 0.00000 347 9.0694 0.00000 348 9.1786 0.00000 349 9.1915 0.00000 350 9.2163 0.00000 351 9.2575 0.00000 352 9.2657 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9757 2.00000 2 -27.9756 2.00000 3 -27.7499 2.00000 4 -27.7499 2.00000 5 -27.6492 2.00000 6 -27.6492 2.00000 7 -27.6421 2.00000 8 -27.6421 2.00000 9 -23.3860 2.00000 10 -23.3745 2.00000 11 -23.3192 2.00000 12 -23.3150 2.00000 13 -23.1709 2.00000 14 -23.1632 2.00000 15 -23.1098 2.00000 16 -23.1035 2.00000 17 -20.5894 2.00000 18 -20.5872 2.00000 19 -20.3089 2.00000 20 -20.3032 2.00000 21 -19.8701 2.00000 22 -19.8649 2.00000 23 -19.8100 2.00000 24 -19.7875 2.00000 25 -19.7732 2.00000 26 -19.7395 2.00000 27 -19.7381 2.00000 28 -19.7360 2.00000 29 -19.6974 2.00000 30 -19.6717 2.00000 31 -19.6562 2.00000 32 -19.6410 2.00000 33 -19.6161 2.00000 34 -19.6155 2.00000 35 -19.5451 2.00000 36 -19.4724 2.00000 37 -19.4132 2.00000 38 -19.3634 2.00000 39 -19.2238 2.00000 40 -19.1787 2.00000 41 -19.1610 2.00000 42 -19.1392 2.00000 43 -19.1046 2.00000 44 -19.0977 2.00000 45 -19.0972 2.00000 46 -19.0891 2.00000 47 -19.0737 2.00000 48 -19.0662 2.00000 49 -19.0564 2.00000 50 -19.0320 2.00000 51 -19.0047 2.00000 52 -18.9919 2.00000 53 -18.9729 2.00000 54 -18.9421 2.00000 55 -18.9012 2.00000 56 -18.8835 2.00000 57 -18.8740 2.00000 58 -18.8670 2.00000 59 -18.8499 2.00000 60 -18.8361 2.00000 61 -18.7969 2.00000 62 -18.7855 2.00000 63 -13.4413 2.00000 64 -13.4410 2.00000 65 -13.0150 2.00000 66 -13.0126 2.00000 67 -12.9731 2.00000 68 -12.9719 2.00000 69 -12.8433 2.00000 70 -12.8412 2.00000 71 -11.5054 2.00000 72 -11.5044 2.00000 73 -11.4822 2.00000 74 -11.4805 2.00000 75 -11.4520 2.00000 76 -11.4515 2.00000 77 -11.2823 2.00000 78 -11.2792 2.00000 79 -11.2623 2.00000 80 -11.2566 2.00000 81 -11.2540 2.00000 82 -11.2506 2.00000 83 -11.2370 2.00000 84 -11.2364 2.00000 85 -11.1936 2.00000 86 -11.1915 2.00000 87 -11.1613 2.00000 88 -11.1585 2.00000 89 -11.1485 2.00000 90 -11.1471 2.00000 91 -11.1434 2.00000 92 -11.1397 2.00000 93 -11.1294 2.00000 94 -11.1282 2.00000 95 -9.3994 2.00000 96 -9.2372 2.00000 97 -9.1769 2.00000 98 -9.1640 2.00000 99 -8.9811 2.00000 100 -8.9484 2.00000 101 -8.9425 2.00000 102 -8.7883 2.00000 103 -8.3701 2.00000 104 -8.3662 2.00000 105 -8.2565 2.00000 106 -8.2497 2.00000 107 -7.7969 2.00000 108 -7.7953 2.00000 109 -7.7938 2.00000 110 -7.7933 2.00000 111 -7.6525 2.00000 112 -7.5951 2.00000 113 -7.5917 2.00000 114 -7.5823 2.00000 115 -7.5572 2.00000 116 -7.4994 2.00000 117 -7.4929 2.00000 118 -7.4671 2.00000 119 -7.4626 2.00000 120 -7.4014 2.00000 121 -7.3988 2.00000 122 -7.3319 2.00000 123 -7.3158 2.00000 124 -7.2387 2.00000 125 -7.0376 2.00000 126 -7.0295 2.00000 127 -6.8854 2.00000 128 -6.8580 2.00000 129 -6.7429 2.00000 130 -6.7315 2.00000 131 -6.6272 2.00000 132 -6.5916 2.00000 133 -6.5716 2.00000 134 -6.4988 2.00000 135 -6.4905 2.00000 136 -6.4184 2.00000 137 -6.3746 2.00000 138 -6.3558 2.00000 139 -6.3327 2.00000 140 -6.3163 2.00000 141 -6.2881 2.00000 142 -6.1777 2.00000 143 -6.1655 2.00000 144 -6.1465 2.00000 145 -5.9812 2.00000 146 -5.9789 2.00000 147 -5.8103 2.00000 148 -5.7388 2.00000 149 -5.5659 2.00000 150 -5.5614 2.00000 151 -5.4116 2.00000 152 -5.3150 2.00000 153 -5.3025 2.00000 154 -5.2834 2.00000 155 -5.0187 2.00000 156 -4.9402 2.00000 157 -4.8650 2.00000 158 -4.7253 2.00000 159 -4.7001 2.00000 160 -4.6666 2.00000 161 -4.5484 2.00000 162 -4.5038 2.00000 163 -4.4476 2.00000 164 -4.3340 2.00000 165 -4.2989 2.00000 166 -4.2653 2.00000 167 -4.1729 2.00000 168 -4.0885 2.00000 169 -3.9330 2.00000 170 -3.9123 2.00000 171 -3.6604 2.00000 172 -3.5980 2.00000 173 -3.5721 2.00000 174 -3.5713 2.00000 175 -3.5195 2.00000 176 -3.4741 2.00000 177 -3.4510 2.00000 178 -3.4343 2.00000 179 -3.4237 2.00000 180 -3.3989 2.00000 181 -3.2535 2.00000 182 -3.2397 2.00000 183 -3.2235 2.00000 184 -3.2030 2.00000 185 -3.1925 2.00000 186 -3.1835 2.00000 187 -3.1720 2.00000 188 -3.1314 2.00000 189 -3.1236 2.00000 190 -3.1021 2.00000 191 -3.0914 2.00000 192 -3.0269 2.00000 193 -3.0251 2.00000 194 -2.9805 2.00000 195 -2.9591 2.00000 196 -2.9007 2.00000 197 -2.8682 2.00000 198 -2.8607 2.00000 199 -2.8566 2.00000 200 -2.7946 2.00000 201 -2.7349 2.00000 202 -2.7100 2.00000 203 -2.6700 2.00000 204 -2.6648 2.00000 205 -2.6623 2.00000 206 -2.6016 2.00000 207 -2.5704 2.00000 208 -2.5643 2.00000 209 -2.4544 2.00000 210 -2.4486 2.00000 211 -2.4233 2.00000 212 -2.4101 2.00000 213 -2.3310 2.00000 214 -2.2988 2.00000 215 -2.2719 2.00000 216 -2.2580 2.00000 217 -2.2375 2.00000 218 -2.2106 2.00000 219 -2.1117 2.00000 220 -2.0746 2.00000 221 -2.0301 2.00000 222 -1.9900 2.00000 223 -1.8545 2.00000 224 -1.8355 2.00000 225 -1.8282 2.00000 226 -1.8158 2.00000 227 -1.8125 2.00000 228 -1.7022 2.00000 229 -1.6849 2.00000 230 -1.6835 2.00000 231 -1.6601 2.00000 232 -1.6320 2.00000 233 -1.6252 2.00000 234 -1.5942 2.00000 235 -1.5930 2.00000 236 -1.5922 2.00000 237 -1.5283 2.00000 238 -1.4883 2.00000 239 -1.3669 2.00000 240 -1.3570 2.00000 241 -1.3535 2.00000 242 -1.3254 2.00000 243 -1.2554 2.00000 244 -1.2383 2.00000 245 -1.1851 2.00000 246 -1.1547 2.00000 247 -1.1441 2.00000 248 -1.1395 2.00000 249 -1.0976 2.00000 250 -1.0749 2.00000 251 -1.0599 2.00000 252 -1.0512 2.00000 253 -1.0113 2.00000 254 -0.9965 2.00000 255 -0.9861 2.00000 256 -0.9791 2.00000 257 -0.9572 2.00000 258 -0.9326 2.00000 259 -0.9270 2.00000 260 -0.9196 2.00000 261 -0.9022 2.00000 262 -0.8572 2.00000 263 -0.8568 2.00000 264 -0.8379 2.00000 265 -0.8368 2.00000 266 -0.8240 2.00000 267 -0.7979 2.00000 268 -0.7951 2.00000 269 -0.7731 2.00000 270 -0.7671 2.00000 271 -0.7613 2.00000 272 -0.7327 2.00000 273 -0.7040 2.00000 274 -0.6581 2.00000 275 -0.6021 2.00000 276 -0.5683 2.00000 277 -0.5600 2.00000 278 -0.5587 2.00000 279 -0.4976 2.00000 280 -0.4696 2.00000 281 5.0617 0.00000 282 5.1915 0.00000 283 5.9304 0.00000 284 6.0214 0.00000 285 6.0701 0.00000 286 6.1467 0.00000 287 6.5807 0.00000 288 6.6348 0.00000 289 6.7093 0.00000 290 6.8720 0.00000 291 6.9110 0.00000 292 6.9958 0.00000 293 7.0348 0.00000 294 7.0589 0.00000 295 7.2531 0.00000 296 7.2857 0.00000 297 7.3012 0.00000 298 7.4532 0.00000 299 7.4787 0.00000 300 7.4923 0.00000 301 7.5473 0.00000 302 7.5866 0.00000 303 7.6391 0.00000 304 7.7231 0.00000 305 7.7315 0.00000 306 7.7391 0.00000 307 7.8661 0.00000 308 7.8663 0.00000 309 7.9433 0.00000 310 7.9779 0.00000 311 7.9934 0.00000 312 8.0247 0.00000 313 8.0452 0.00000 314 8.0580 0.00000 315 8.0919 0.00000 316 8.1214 0.00000 317 8.1215 0.00000 318 8.1933 0.00000 319 8.2514 0.00000 320 8.3025 0.00000 321 8.3130 0.00000 322 8.3375 0.00000 323 8.4066 0.00000 324 8.4377 0.00000 325 8.5156 0.00000 326 8.5163 0.00000 327 8.5273 0.00000 328 8.5306 0.00000 329 8.5578 0.00000 330 8.6506 0.00000 331 8.6546 0.00000 332 8.6812 0.00000 333 8.7044 0.00000 334 8.7280 0.00000 335 8.8254 0.00000 336 8.8332 0.00000 337 8.8489 0.00000 338 8.8652 0.00000 339 8.9163 0.00000 340 8.9409 0.00000 341 8.9588 0.00000 342 8.9843 0.00000 343 8.9880 0.00000 344 9.0667 0.00000 345 9.0701 0.00000 346 9.1047 0.00000 347 9.1184 0.00000 348 9.1463 0.00000 349 9.1507 0.00000 350 9.1784 0.00000 351 9.2625 0.00000 352 9.2810 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9757 2.00000 2 -27.9757 2.00000 3 -27.7499 2.00000 4 -27.7499 2.00000 5 -27.6492 2.00000 6 -27.6492 2.00000 7 -27.6421 2.00000 8 -27.6421 2.00000 9 -23.3852 2.00000 10 -23.3755 2.00000 11 -23.3202 2.00000 12 -23.3141 2.00000 13 -23.1716 2.00000 14 -23.1626 2.00000 15 -23.1093 2.00000 16 -23.1042 2.00000 17 -20.5896 2.00000 18 -20.5873 2.00000 19 -20.3090 2.00000 20 -20.3034 2.00000 21 -19.8700 2.00000 22 -19.8676 2.00000 23 -19.8019 2.00000 24 -19.7884 2.00000 25 -19.7771 2.00000 26 -19.7443 2.00000 27 -19.7373 2.00000 28 -19.7285 2.00000 29 -19.7071 2.00000 30 -19.6671 2.00000 31 -19.6537 2.00000 32 -19.6472 2.00000 33 -19.6156 2.00000 34 -19.6144 2.00000 35 -19.5424 2.00000 36 -19.4732 2.00000 37 -19.4141 2.00000 38 -19.3624 2.00000 39 -19.2235 2.00000 40 -19.1837 2.00000 41 -19.1630 2.00000 42 -19.1349 2.00000 43 -19.1041 2.00000 44 -19.0988 2.00000 45 -19.0938 2.00000 46 -19.0886 2.00000 47 -19.0778 2.00000 48 -19.0630 2.00000 49 -19.0535 2.00000 50 -19.0361 2.00000 51 -19.0062 2.00000 52 -18.9916 2.00000 53 -18.9730 2.00000 54 -18.9412 2.00000 55 -18.9022 2.00000 56 -18.8828 2.00000 57 -18.8722 2.00000 58 -18.8682 2.00000 59 -18.8498 2.00000 60 -18.8373 2.00000 61 -18.7975 2.00000 62 -18.7851 2.00000 63 -13.4414 2.00000 64 -13.4410 2.00000 65 -13.0144 2.00000 66 -13.0132 2.00000 67 -12.9727 2.00000 68 -12.9722 2.00000 69 -12.8423 2.00000 70 -12.8420 2.00000 71 -11.5053 2.00000 72 -11.5048 2.00000 73 -11.4819 2.00000 74 -11.4808 2.00000 75 -11.4519 2.00000 76 -11.4515 2.00000 77 -11.2807 2.00000 78 -11.2807 2.00000 79 -11.2619 2.00000 80 -11.2613 2.00000 81 -11.2496 2.00000 82 -11.2495 2.00000 83 -11.2380 2.00000 84 -11.2376 2.00000 85 -11.1925 2.00000 86 -11.1923 2.00000 87 -11.1602 2.00000 88 -11.1600 2.00000 89 -11.1479 2.00000 90 -11.1477 2.00000 91 -11.1417 2.00000 92 -11.1416 2.00000 93 -11.1288 2.00000 94 -11.1285 2.00000 95 -9.4035 2.00000 96 -9.2152 2.00000 97 -9.1814 2.00000 98 -9.1643 2.00000 99 -8.9755 2.00000 100 -8.9650 2.00000 101 -8.9530 2.00000 102 -8.7795 2.00000 103 -8.3705 2.00000 104 -8.3670 2.00000 105 -8.2559 2.00000 106 -8.2477 2.00000 107 -7.8046 2.00000 108 -7.7974 2.00000 109 -7.7941 2.00000 110 -7.7795 2.00000 111 -7.6459 2.00000 112 -7.6298 2.00000 113 -7.5938 2.00000 114 -7.5546 2.00000 115 -7.5429 2.00000 116 -7.5106 2.00000 117 -7.4899 2.00000 118 -7.4859 2.00000 119 -7.4285 2.00000 120 -7.4266 2.00000 121 -7.3913 2.00000 122 -7.3313 2.00000 123 -7.3279 2.00000 124 -7.2286 2.00000 125 -7.0836 2.00000 126 -7.0113 2.00000 127 -6.8796 2.00000 128 -6.8641 2.00000 129 -6.7106 2.00000 130 -6.6877 2.00000 131 -6.6512 2.00000 132 -6.6462 2.00000 133 -6.5250 2.00000 134 -6.5222 2.00000 135 -6.4993 2.00000 136 -6.4280 2.00000 137 -6.3621 2.00000 138 -6.3551 2.00000 139 -6.3537 2.00000 140 -6.3048 2.00000 141 -6.2528 2.00000 142 -6.1771 2.00000 143 -6.1729 2.00000 144 -6.1643 2.00000 145 -5.9974 2.00000 146 -5.9619 2.00000 147 -5.7892 2.00000 148 -5.7589 2.00000 149 -5.5653 2.00000 150 -5.5400 2.00000 151 -5.4120 2.00000 152 -5.3182 2.00000 153 -5.3152 2.00000 154 -5.2937 2.00000 155 -4.9841 2.00000 156 -4.9828 2.00000 157 -4.8296 2.00000 158 -4.7580 2.00000 159 -4.7100 2.00000 160 -4.6237 2.00000 161 -4.5442 2.00000 162 -4.5083 2.00000 163 -4.4717 2.00000 164 -4.3350 2.00000 165 -4.2924 2.00000 166 -4.2816 2.00000 167 -4.1725 2.00000 168 -4.0915 2.00000 169 -3.9232 2.00000 170 -3.9141 2.00000 171 -3.6637 2.00000 172 -3.6180 2.00000 173 -3.5940 2.00000 174 -3.5162 2.00000 175 -3.5082 2.00000 176 -3.5012 2.00000 177 -3.4463 2.00000 178 -3.4323 2.00000 179 -3.4270 2.00000 180 -3.4021 2.00000 181 -3.2607 2.00000 182 -3.2264 2.00000 183 -3.2168 2.00000 184 -3.2058 2.00000 185 -3.1773 2.00000 186 -3.1720 2.00000 187 -3.1548 2.00000 188 -3.1350 2.00000 189 -3.1306 2.00000 190 -3.1132 2.00000 191 -3.1063 2.00000 192 -3.0574 2.00000 193 -3.0522 2.00000 194 -2.9290 2.00000 195 -2.9167 2.00000 196 -2.9133 2.00000 197 -2.8809 2.00000 198 -2.8484 2.00000 199 -2.8193 2.00000 200 -2.7975 2.00000 201 -2.7363 2.00000 202 -2.7304 2.00000 203 -2.7082 2.00000 204 -2.6868 2.00000 205 -2.6362 2.00000 206 -2.6265 2.00000 207 -2.5821 2.00000 208 -2.5737 2.00000 209 -2.4304 2.00000 210 -2.4188 2.00000 211 -2.4155 2.00000 212 -2.3650 2.00000 213 -2.3341 2.00000 214 -2.3262 2.00000 215 -2.2811 2.00000 216 -2.2549 2.00000 217 -2.2410 2.00000 218 -2.2367 2.00000 219 -2.1104 2.00000 220 -2.0808 2.00000 221 -2.0261 2.00000 222 -1.9879 2.00000 223 -1.8513 2.00000 224 -1.8451 2.00000 225 -1.8344 2.00000 226 -1.8307 2.00000 227 -1.8053 2.00000 228 -1.7104 2.00000 229 -1.6892 2.00000 230 -1.6773 2.00000 231 -1.6493 2.00000 232 -1.6262 2.00000 233 -1.6227 2.00000 234 -1.5992 2.00000 235 -1.5931 2.00000 236 -1.5717 2.00000 237 -1.5176 2.00000 238 -1.5135 2.00000 239 -1.3688 2.00000 240 -1.3499 2.00000 241 -1.3482 2.00000 242 -1.3418 2.00000 243 -1.2550 2.00000 244 -1.2478 2.00000 245 -1.2155 2.00000 246 -1.1574 2.00000 247 -1.1220 2.00000 248 -1.1075 2.00000 249 -1.0836 2.00000 250 -1.0828 2.00000 251 -1.0668 2.00000 252 -1.0534 2.00000 253 -1.0237 2.00000 254 -1.0163 2.00000 255 -0.9745 2.00000 256 -0.9615 2.00000 257 -0.9564 2.00000 258 -0.9362 2.00000 259 -0.9177 2.00000 260 -0.9057 2.00000 261 -0.8849 2.00000 262 -0.8763 2.00000 263 -0.8513 2.00000 264 -0.8441 2.00000 265 -0.8402 2.00000 266 -0.8265 2.00000 267 -0.7979 2.00000 268 -0.7830 2.00000 269 -0.7803 2.00000 270 -0.7573 2.00000 271 -0.7513 2.00000 272 -0.7495 2.00000 273 -0.6966 2.00000 274 -0.6883 2.00000 275 -0.6258 2.00000 276 -0.5727 2.00000 277 -0.5553 2.00000 278 -0.5220 2.00000 279 -0.4981 2.00000 280 -0.4866 2.00000 281 5.1981 0.00000 282 5.3426 0.00000 283 5.6416 0.00000 284 5.6968 0.00000 285 6.2748 0.00000 286 6.3182 0.00000 287 6.3958 0.00000 288 6.4843 0.00000 289 6.7500 0.00000 290 6.8268 0.00000 291 6.8951 0.00000 292 7.0861 0.00000 293 7.1292 0.00000 294 7.2357 0.00000 295 7.2516 0.00000 296 7.3156 0.00000 297 7.3206 0.00000 298 7.4003 0.00000 299 7.4425 0.00000 300 7.5444 0.00000 301 7.5489 0.00000 302 7.5590 0.00000 303 7.6551 0.00000 304 7.7555 0.00000 305 7.7865 0.00000 306 7.8091 0.00000 307 7.8439 0.00000 308 7.9207 0.00000 309 7.9363 0.00000 310 7.9591 0.00000 311 7.9882 0.00000 312 8.0366 0.00000 313 8.0382 0.00000 314 8.0710 0.00000 315 8.0993 0.00000 316 8.1170 0.00000 317 8.1388 0.00000 318 8.1748 0.00000 319 8.2060 0.00000 320 8.2354 0.00000 321 8.2760 0.00000 322 8.2996 0.00000 323 8.3520 0.00000 324 8.4472 0.00000 325 8.4580 0.00000 326 8.4609 0.00000 327 8.5036 0.00000 328 8.5522 0.00000 329 8.6040 0.00000 330 8.6203 0.00000 331 8.6712 0.00000 332 8.6918 0.00000 333 8.7296 0.00000 334 8.7588 0.00000 335 8.7898 0.00000 336 8.7993 0.00000 337 8.8110 0.00000 338 8.8468 0.00000 339 8.8867 0.00000 340 8.8964 0.00000 341 8.9940 0.00000 342 9.0080 0.00000 343 9.0393 0.00000 344 9.0478 0.00000 345 9.0680 0.00000 346 9.1050 0.00000 347 9.1411 0.00000 348 9.1602 0.00000 349 9.1883 0.00000 350 9.2220 0.00000 351 9.2784 0.00000 352 9.2953 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9757 2.00000 2 -27.9757 2.00000 3 -27.7499 2.00000 4 -27.7499 2.00000 5 -27.6492 2.00000 6 -27.6492 2.00000 7 -27.6421 2.00000 8 -27.6421 2.00000 9 -23.3842 2.00000 10 -23.3763 2.00000 11 -23.3212 2.00000 12 -23.3132 2.00000 13 -23.1722 2.00000 14 -23.1620 2.00000 15 -23.1087 2.00000 16 -23.1048 2.00000 17 -20.5896 2.00000 18 -20.5872 2.00000 19 -20.3089 2.00000 20 -20.3034 2.00000 21 -19.8721 2.00000 22 -19.8672 2.00000 23 -19.7895 2.00000 24 -19.7874 2.00000 25 -19.7864 2.00000 26 -19.7402 2.00000 27 -19.7399 2.00000 28 -19.7335 2.00000 29 -19.7115 2.00000 30 -19.6633 2.00000 31 -19.6514 2.00000 32 -19.6464 2.00000 33 -19.6151 2.00000 34 -19.6141 2.00000 35 -19.5445 2.00000 36 -19.4748 2.00000 37 -19.4144 2.00000 38 -19.3603 2.00000 39 -19.2229 2.00000 40 -19.1876 2.00000 41 -19.1666 2.00000 42 -19.1299 2.00000 43 -19.1034 2.00000 44 -19.0975 2.00000 45 -19.0921 2.00000 46 -19.0869 2.00000 47 -19.0817 2.00000 48 -19.0639 2.00000 49 -19.0504 2.00000 50 -19.0352 2.00000 51 -19.0097 2.00000 52 -18.9916 2.00000 53 -18.9734 2.00000 54 -18.9408 2.00000 55 -18.9033 2.00000 56 -18.8829 2.00000 57 -18.8700 2.00000 58 -18.8688 2.00000 59 -18.8488 2.00000 60 -18.8384 2.00000 61 -18.7980 2.00000 62 -18.7847 2.00000 63 -13.4418 2.00000 64 -13.4406 2.00000 65 -13.0139 2.00000 66 -13.0138 2.00000 67 -12.9726 2.00000 68 -12.9721 2.00000 69 -12.8434 2.00000 70 -12.8407 2.00000 71 -11.5052 2.00000 72 -11.5050 2.00000 73 -11.4832 2.00000 74 -11.4794 2.00000 75 -11.4518 2.00000 76 -11.4517 2.00000 77 -11.2821 2.00000 78 -11.2792 2.00000 79 -11.2616 2.00000 80 -11.2578 2.00000 81 -11.2547 2.00000 82 -11.2503 2.00000 83 -11.2378 2.00000 84 -11.2358 2.00000 85 -11.1931 2.00000 86 -11.1927 2.00000 87 -11.1616 2.00000 88 -11.1582 2.00000 89 -11.1498 2.00000 90 -11.1462 2.00000 91 -11.1439 2.00000 92 -11.1391 2.00000 93 -11.1295 2.00000 94 -11.1279 2.00000 95 -9.4066 2.00000 96 -9.2047 2.00000 97 -9.1641 2.00000 98 -9.1612 2.00000 99 -9.0297 2.00000 100 -8.9657 2.00000 101 -8.9313 2.00000 102 -8.7722 2.00000 103 -8.3721 2.00000 104 -8.3689 2.00000 105 -8.2549 2.00000 106 -8.2460 2.00000 107 -7.8056 2.00000 108 -7.8023 2.00000 109 -7.7885 2.00000 110 -7.7630 2.00000 111 -7.6477 2.00000 112 -7.6427 2.00000 113 -7.5770 2.00000 114 -7.5657 2.00000 115 -7.5543 2.00000 116 -7.5154 2.00000 117 -7.5117 2.00000 118 -7.4445 2.00000 119 -7.4273 2.00000 120 -7.4257 2.00000 121 -7.3946 2.00000 122 -7.3696 2.00000 123 -7.3218 2.00000 124 -7.2295 2.00000 125 -7.0670 2.00000 126 -6.9985 2.00000 127 -6.8480 2.00000 128 -6.8380 2.00000 129 -6.7620 2.00000 130 -6.7413 2.00000 131 -6.6568 2.00000 132 -6.5885 2.00000 133 -6.5631 2.00000 134 -6.5263 2.00000 135 -6.4885 2.00000 136 -6.4259 2.00000 137 -6.3663 2.00000 138 -6.3453 2.00000 139 -6.3377 2.00000 140 -6.3032 2.00000 141 -6.2451 2.00000 142 -6.2136 2.00000 143 -6.1640 2.00000 144 -6.1482 2.00000 145 -6.0177 2.00000 146 -5.9367 2.00000 147 -5.7808 2.00000 148 -5.7744 2.00000 149 -5.5629 2.00000 150 -5.5212 2.00000 151 -5.4123 2.00000 152 -5.3570 2.00000 153 -5.3150 2.00000 154 -5.2681 2.00000 155 -5.0107 2.00000 156 -4.9638 2.00000 157 -4.8163 2.00000 158 -4.7858 2.00000 159 -4.7047 2.00000 160 -4.5938 2.00000 161 -4.5372 2.00000 162 -4.5188 2.00000 163 -4.4840 2.00000 164 -4.3498 2.00000 165 -4.3188 2.00000 166 -4.2565 2.00000 167 -4.1858 2.00000 168 -4.0824 2.00000 169 -3.9148 2.00000 170 -3.9104 2.00000 171 -3.6667 2.00000 172 -3.6560 2.00000 173 -3.5598 2.00000 174 -3.5132 2.00000 175 -3.5063 2.00000 176 -3.4947 2.00000 177 -3.4579 2.00000 178 -3.4337 2.00000 179 -3.4327 2.00000 180 -3.4099 2.00000 181 -3.2282 2.00000 182 -3.2193 2.00000 183 -3.2141 2.00000 184 -3.2133 2.00000 185 -3.1819 2.00000 186 -3.1805 2.00000 187 -3.1350 2.00000 188 -3.1190 2.00000 189 -3.1176 2.00000 190 -3.1056 2.00000 191 -3.0735 2.00000 192 -3.0541 2.00000 193 -3.0403 2.00000 194 -3.0151 2.00000 195 -2.9804 2.00000 196 -2.9010 2.00000 197 -2.8766 2.00000 198 -2.8373 2.00000 199 -2.7996 2.00000 200 -2.7968 2.00000 201 -2.7187 2.00000 202 -2.7111 2.00000 203 -2.6941 2.00000 204 -2.6900 2.00000 205 -2.6703 2.00000 206 -2.5877 2.00000 207 -2.5862 2.00000 208 -2.5712 2.00000 209 -2.4641 2.00000 210 -2.4267 2.00000 211 -2.4260 2.00000 212 -2.3729 2.00000 213 -2.3533 2.00000 214 -2.2977 2.00000 215 -2.2775 2.00000 216 -2.2478 2.00000 217 -2.2469 2.00000 218 -2.2290 2.00000 219 -2.1072 2.00000 220 -2.0786 2.00000 221 -2.0396 2.00000 222 -1.9910 2.00000 223 -1.8617 2.00000 224 -1.8460 2.00000 225 -1.8415 2.00000 226 -1.8326 2.00000 227 -1.8003 2.00000 228 -1.7033 2.00000 229 -1.6987 2.00000 230 -1.6715 2.00000 231 -1.6423 2.00000 232 -1.6337 2.00000 233 -1.6012 2.00000 234 -1.5928 2.00000 235 -1.5927 2.00000 236 -1.5752 2.00000 237 -1.5353 2.00000 238 -1.4956 2.00000 239 -1.3734 2.00000 240 -1.3628 2.00000 241 -1.3474 2.00000 242 -1.3470 2.00000 243 -1.2817 2.00000 244 -1.2711 2.00000 245 -1.1865 2.00000 246 -1.1543 2.00000 247 -1.1096 2.00000 248 -1.1068 2.00000 249 -1.0879 2.00000 250 -1.0592 2.00000 251 -1.0556 2.00000 252 -1.0554 2.00000 253 -1.0349 2.00000 254 -1.0071 2.00000 255 -0.9761 2.00000 256 -0.9585 2.00000 257 -0.9538 2.00000 258 -0.9381 2.00000 259 -0.9174 2.00000 260 -0.9005 2.00000 261 -0.8891 2.00000 262 -0.8582 2.00000 263 -0.8557 2.00000 264 -0.8501 2.00000 265 -0.8418 2.00000 266 -0.8210 2.00000 267 -0.8157 2.00000 268 -0.8123 2.00000 269 -0.7802 2.00000 270 -0.7556 2.00000 271 -0.7424 2.00000 272 -0.7341 2.00000 273 -0.6924 2.00000 274 -0.6883 2.00000 275 -0.6413 2.00000 276 -0.5891 2.00000 277 -0.5471 2.00000 278 -0.5292 2.00000 279 -0.4832 2.00000 280 -0.4825 2.00000 281 5.2814 0.00000 282 5.3783 0.00000 283 5.7053 0.00000 284 5.8115 0.00000 285 5.8800 0.00000 286 6.1121 0.00000 287 6.4375 0.00000 288 6.5803 0.00000 289 6.6380 0.00000 290 6.7896 0.00000 291 7.0697 0.00000 292 7.0988 0.00000 293 7.1684 0.00000 294 7.2497 0.00000 295 7.2532 0.00000 296 7.2745 0.00000 297 7.3959 0.00000 298 7.4329 0.00000 299 7.4634 0.00000 300 7.4933 0.00000 301 7.6033 0.00000 302 7.7012 0.00000 303 7.7540 0.00000 304 7.7594 0.00000 305 7.7613 0.00000 306 7.8356 0.00000 307 7.8632 0.00000 308 7.8895 0.00000 309 7.9036 0.00000 310 7.9766 0.00000 311 7.9859 0.00000 312 8.0456 0.00000 313 8.0550 0.00000 314 8.0669 0.00000 315 8.0816 0.00000 316 8.1458 0.00000 317 8.1525 0.00000 318 8.1627 0.00000 319 8.2115 0.00000 320 8.2212 0.00000 321 8.2309 0.00000 322 8.2696 0.00000 323 8.2901 0.00000 324 8.2972 0.00000 325 8.4403 0.00000 326 8.5199 0.00000 327 8.5218 0.00000 328 8.6121 0.00000 329 8.6140 0.00000 330 8.6273 0.00000 331 8.6786 0.00000 332 8.6805 0.00000 333 8.7188 0.00000 334 8.7199 0.00000 335 8.7551 0.00000 336 8.7785 0.00000 337 8.7806 0.00000 338 8.7830 0.00000 339 8.8443 0.00000 340 8.9738 0.00000 341 8.9918 0.00000 342 8.9925 0.00000 343 9.0545 0.00000 344 9.0700 0.00000 345 9.1102 0.00000 346 9.1351 0.00000 347 9.1355 0.00000 348 9.1794 0.00000 349 9.1909 0.00000 350 9.2204 0.00000 351 9.2911 0.00000 352 9.3602 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.155 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.155 -2.163 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.723 -0.000 -0.000 -16.477 -0.000 -0.000 -0.000 -0.001 -0.000 -16.725 0.002 -0.000 -16.480 0.002 -0.002 -0.003 -0.000 0.002 -16.724 -0.000 0.002 -16.479 0.000 0.000 -16.477 -0.000 -0.000 -16.228 -0.000 -0.000 -0.000 -0.001 -0.000 -16.480 0.002 -0.000 -16.230 0.002 -0.002 -0.003 -0.000 0.002 -16.479 -0.000 0.002 -16.229 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.002 0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.009 -0.050 0.000 0.010 0.050 0.000 0.000 0.001 -0.001 0.000 -0.006 0.228 0.000 0.062 0.077 0.000 -0.055 -0.049 0.000 0.000 0.002 0.001 -0.001 0.000 0.000 3.401 0.000 0.000 -1.376 0.000 0.000 0.045 0.009 0.000 0.000 0.000 -0.009 0.062 0.000 3.328 0.064 0.000 -1.332 -0.045 0.000 0.000 0.030 -0.010 -0.010 -0.050 0.077 0.000 0.064 3.316 0.000 -0.045 -1.307 0.000 0.000 -0.030 -0.018 0.005 0.000 0.000 -1.376 0.000 0.000 1.361 0.000 0.000 -0.034 -0.008 0.000 0.000 0.000 0.010 -0.055 0.000 -1.332 -0.045 0.000 1.345 0.027 0.000 0.000 -0.025 0.013 0.009 0.050 -0.049 0.000 -0.045 -1.307 0.000 0.027 1.309 0.000 0.000 0.023 0.016 -0.000 0.000 0.000 0.045 0.000 0.000 -0.034 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.030 -0.030 0.000 -0.025 0.023 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.010 -0.018 0.000 0.013 0.016 0.000 0.000 0.002 0.003 -0.000 0.000 -0.001 0.000 -0.010 0.005 0.000 0.009 -0.000 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2964106 Edisp (eV): -12.30050 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1148.49427 1148.49427 1148.49427 Ewald -5179.76017 -7789.77496 -7956.80072 0.00000 -0.00000 312.64208 Hartree 5837.64895 4122.23288 4149.29333 -0.00002 0.00001 280.53952 E(xc) -2508.40254 -2513.88259 -2513.75959 0.00016 0.00001 0.58049 Local -8866.70192 -4759.78952 -4603.15537 0.00184 0.00001 -608.24941 n-local -687.81228 -694.08642 -698.00395 -0.01405 -0.00044 -1.24523 augment 153.75471 167.01080 164.75190 -0.00148 -0.00015 1.84360 Kinetic 10115.83005 10333.78341 10322.62449 0.06025 0.00537 14.24671 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.03313 -13.21466 -14.00793 -0.00000 0.00000 0.24201 ------------------------------------------------------------------------------------- Total 0.01795 0.77320 -0.56358 0.00000 0.00000 0.59978 in kB 0.01913 0.82396 -0.60058 0.00000 0.00000 0.63916 external pressure = 0.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1503.48 direct lattice vectors reciprocal lattice vectors 19.484301885 0.000000000 -0.056524081 0.051336455 -0.060962822 0.004511267 9.742150943 8.201720056 -0.028262040 0.000000000 0.121925644 0.000000000 -0.826970352 0.000000000 9.410598677 0.000308349 0.000000000 0.106290262 length of vectors 19.484383873 12.734932886 9.446864423 0.079826367 0.121925644 0.106290709 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.144E+03 0.824E-05 0.548E+02 0.142E+03 0.203E-10 -.551E+02 0.120E+01 0.000E+00 0.288E+00 0.611E-02 0.611E-07 0.172E-02 0.144E+03 -.824E-05 -.548E+02 -.142E+03 -.237E-10 0.551E+02 -.120E+01 0.000E+00 -.288E+00 -.611E-02 -.611E-07 -.172E-02 -.146E+03 -.451E-05 0.687E+02 0.145E+03 0.856E-11 -.686E+02 0.110E+01 0.000E+00 -.562E-01 -.780E-02 -.148E-06 -.467E-02 0.146E+03 0.451E-05 -.687E+02 -.145E+03 -.108E-10 0.686E+02 -.110E+01 0.000E+00 0.562E-01 0.780E-02 0.148E-06 0.467E-02 -.339E+02 -.787E+02 -.679E+02 0.333E+02 0.781E+02 0.682E+02 0.555E+00 0.676E+00 -.217E+00 0.230E-02 -.100E-02 -.257E-02 0.339E+02 -.787E+02 0.679E+02 -.333E+02 0.781E+02 -.682E+02 -.555E+00 0.676E+00 0.217E+00 -.230E-02 -.100E-02 0.257E-02 0.339E+02 0.787E+02 0.679E+02 -.333E+02 -.781E+02 -.682E+02 -.555E+00 -.676E+00 0.217E+00 -.230E-02 0.100E-02 0.257E-02 -.339E+02 0.787E+02 -.679E+02 0.333E+02 -.781E+02 0.682E+02 0.555E+00 -.676E+00 -.217E+00 0.230E-02 0.100E-02 -.257E-02 -.104E-12 -.849E-15 -.289E-11 0.634E-12 0.777E-12 0.560E-13 0.128E-23 0.000E+00 0.000E+00 0.228E-12 0.566E-13 -.472E-12 0.357E-13 0.523E-13 0.131E-13 -.272E-12 0.767E-12 0.464E-12 -.148E-23 0.000E+00 -.258E-25 -.689E-12 -.519E-13 -.304E-12 -.309E-13 -.328E-13 -.225E-13 0.401E-12 0.196E-12 0.563E-12 -.155E-24 0.000E+00 0.000E+00 0.502E-12 0.665E-12 0.362E-12 -.726E-12 -.314E-12 0.210E-11 0.321E-11 0.780E-11 -.150E-11 0.362E-24 0.000E+00 0.000E+00 -.246E-12 -.601E-12 0.394E-12 0.246E+01 0.280E+01 -.470E+00 -.247E+01 -.252E+01 0.212E+00 0.285E-01 -.337E+00 0.203E+00 0.155E-03 -.185E-02 0.924E-03 -.246E+01 0.280E+01 0.470E+00 0.247E+01 -.252E+01 -.212E+00 -.285E-01 -.337E+00 -.203E+00 -.155E-03 -.185E-02 -.924E-03 -.246E+01 -.280E+01 0.470E+00 0.247E+01 0.252E+01 -.212E+00 -.285E-01 0.337E+00 -.203E+00 -.155E-03 0.185E-02 -.924E-03 0.246E+01 -.280E+01 -.470E+00 -.247E+01 0.252E+01 0.212E+00 0.285E-01 0.337E+00 0.203E+00 0.155E-03 0.185E-02 0.924E-03 -.517E+02 0.364E+01 -.405E+01 0.506E+02 -.521E+01 0.349E+01 0.119E+01 0.152E+01 0.543E+00 0.221E-02 -.218E-02 -.218E-02 0.517E+02 0.364E+01 0.405E+01 -.506E+02 -.521E+01 -.349E+01 -.119E+01 0.152E+01 -.543E+00 -.221E-02 -.218E-02 0.218E-02 0.517E+02 -.364E+01 0.405E+01 -.506E+02 0.521E+01 -.349E+01 -.119E+01 -.152E+01 -.543E+00 -.221E-02 0.218E-02 0.218E-02 -.517E+02 -.364E+01 -.405E+01 0.506E+02 0.521E+01 0.349E+01 0.119E+01 -.152E+01 0.543E+00 0.221E-02 0.218E-02 -.218E-02 0.545E+02 -.627E+00 0.471E+01 -.568E+02 0.182E+01 -.389E+01 0.227E+01 -.114E+01 -.883E+00 -.861E-04 -.463E-02 0.414E-03 -.545E+02 -.627E+00 -.471E+01 0.568E+02 0.182E+01 0.389E+01 -.227E+01 -.114E+01 0.883E+00 0.861E-04 -.463E-02 -.414E-03 -.545E+02 0.627E+00 -.471E+01 0.568E+02 -.182E+01 0.389E+01 -.227E+01 0.114E+01 0.883E+00 0.861E-04 0.463E-02 -.414E-03 0.545E+02 0.627E+00 0.471E+01 -.568E+02 -.182E+01 -.389E+01 0.227E+01 0.114E+01 -.883E+00 -.861E-04 0.463E-02 0.414E-03 0.414E+00 -.153E-05 -.528E+02 -.694E+00 -.546E-11 0.530E+02 0.344E+00 0.000E+00 -.217E+00 -.423E-02 0.669E-08 -.629E-03 -.414E+00 0.153E-05 0.528E+02 0.694E+00 -.543E-12 -.530E+02 -.344E+00 0.000E+00 0.217E+00 0.423E-02 -.669E-08 0.629E-03 0.414E+01 0.173E-05 0.686E+02 -.428E+01 -.132E-11 -.690E+02 0.190E+00 -.542E-19 0.501E+00 -.106E-02 0.104E-06 -.334E-02 -.414E+01 -.173E-05 -.686E+02 0.428E+01 -.371E-12 0.690E+02 -.190E+00 0.542E-19 -.501E+00 0.106E-02 -.104E-06 0.334E-02 0.101E+02 -.761E+02 0.374E+02 -.102E+02 0.763E+02 -.378E+02 0.253E+00 -.135E+00 0.297E+00 0.339E-02 -.314E-02 0.486E-02 -.101E+02 -.761E+02 -.374E+02 0.102E+02 0.763E+02 0.378E+02 -.253E+00 -.135E+00 -.297E+00 -.339E-02 -.314E-02 -.486E-02 -.101E+02 0.761E+02 -.374E+02 0.102E+02 -.763E+02 0.378E+02 -.253E+00 0.135E+00 -.297E+00 -.339E-02 0.314E-02 -.486E-02 0.101E+02 0.761E+02 0.374E+02 -.102E+02 -.763E+02 -.378E+02 0.253E+00 0.135E+00 0.297E+00 0.339E-02 0.314E-02 0.486E-02 0.162E+02 -.198E+03 0.116E+03 -.268E+02 0.232E+03 -.139E+03 0.106E+02 -.339E+02 0.224E+02 -.347E-03 -.435E-02 -.531E-03 -.162E+02 -.198E+03 -.116E+03 0.268E+02 0.232E+03 0.139E+03 -.106E+02 -.339E+02 -.224E+02 0.347E-03 -.435E-02 0.531E-03 -.162E+02 0.198E+03 -.116E+03 0.268E+02 -.232E+03 0.139E+03 -.106E+02 0.339E+02 -.224E+02 0.347E-03 0.435E-02 0.531E-03 0.162E+02 0.198E+03 0.116E+03 -.268E+02 -.232E+03 -.139E+03 0.106E+02 0.339E+02 0.224E+02 -.347E-03 0.435E-02 -.531E-03 0.120E+02 0.208E+03 0.117E+03 -.209E+02 -.243E+03 -.142E+03 0.891E+01 0.348E+02 0.247E+02 -.189E-02 -.944E-02 0.174E-02 -.120E+02 0.208E+03 -.117E+03 0.209E+02 -.243E+03 0.142E+03 -.891E+01 0.348E+02 -.247E+02 0.189E-02 -.944E-02 -.174E-02 -.120E+02 -.208E+03 -.117E+03 0.209E+02 0.243E+03 0.142E+03 -.891E+01 -.348E+02 -.247E+02 0.189E-02 0.944E-02 -.174E-02 0.120E+02 -.208E+03 0.117E+03 -.209E+02 0.243E+03 -.142E+03 0.891E+01 -.348E+02 0.247E+02 -.189E-02 0.944E-02 0.174E-02 0.299E+02 0.294E+02 -.222E+03 -.429E+02 -.331E+02 0.261E+03 0.130E+02 0.365E+01 -.396E+02 0.250E-02 -.756E-02 0.552E-03 -.299E+02 0.294E+02 0.222E+03 0.429E+02 -.331E+02 -.261E+03 -.130E+02 0.365E+01 0.396E+02 -.250E-02 -.756E-02 -.552E-03 -.299E+02 -.294E+02 0.222E+03 0.429E+02 0.331E+02 -.261E+03 -.130E+02 -.365E+01 0.396E+02 -.250E-02 0.756E-02 -.552E-03 0.299E+02 -.294E+02 -.222E+03 -.429E+02 0.331E+02 0.261E+03 0.130E+02 -.365E+01 -.396E+02 0.250E-02 0.756E-02 0.552E-03 -.110E+02 -.201E+03 0.897E+02 0.367E+01 0.237E+03 -.106E+03 0.736E+01 -.360E+02 0.161E+02 0.302E-03 0.919E-03 -.108E-02 0.110E+02 -.201E+03 -.897E+02 -.367E+01 0.237E+03 0.106E+03 -.736E+01 -.360E+02 -.161E+02 -.302E-03 0.919E-03 0.108E-02 0.110E+02 0.201E+03 -.897E+02 -.367E+01 -.237E+03 0.106E+03 -.736E+01 0.360E+02 -.161E+02 -.302E-03 -.919E-03 0.108E-02 -.110E+02 0.201E+03 0.897E+02 0.367E+01 -.237E+03 -.106E+03 0.736E+01 0.360E+02 0.161E+02 0.302E-03 -.919E-03 -.108E-02 0.829E+01 0.198E+03 0.965E+02 -.176E+02 -.231E+03 -.112E+03 0.941E+01 0.337E+02 0.159E+02 -.223E-02 -.778E-03 -.769E-04 -.829E+01 0.198E+03 -.965E+02 0.176E+02 -.231E+03 0.112E+03 -.941E+01 0.337E+02 -.159E+02 0.223E-02 -.778E-03 0.767E-04 -.829E+01 -.198E+03 -.965E+02 0.176E+02 0.231E+03 0.112E+03 -.941E+01 -.337E+02 -.159E+02 0.223E-02 0.778E-03 0.769E-04 0.829E+01 -.198E+03 0.965E+02 -.176E+02 0.231E+03 -.112E+03 0.941E+01 -.337E+02 0.159E+02 -.223E-02 0.778E-03 -.767E-04 0.201E+02 -.274E+02 -.207E+03 -.324E+02 0.320E+02 0.245E+03 0.123E+02 -.458E+01 -.372E+02 -.157E-02 0.358E-02 -.331E-02 -.201E+02 -.274E+02 0.207E+03 0.324E+02 0.320E+02 -.245E+03 -.123E+02 -.458E+01 0.372E+02 0.157E-02 0.358E-02 0.331E-02 -.201E+02 0.274E+02 0.207E+03 0.324E+02 -.320E+02 -.245E+03 -.123E+02 0.458E+01 0.372E+02 0.157E-02 -.358E-02 0.331E-02 0.201E+02 0.274E+02 -.207E+03 -.324E+02 -.320E+02 0.245E+03 0.123E+02 0.458E+01 -.372E+02 -.157E-02 -.358E-02 -.331E-02 -.245E+03 -.425E+02 -.107E+02 0.285E+03 0.486E+02 0.145E+02 -.403E+02 -.605E+01 -.376E+01 0.389E-02 -.103E-02 0.250E-02 0.245E+03 -.425E+02 0.107E+02 -.285E+03 0.486E+02 -.145E+02 0.403E+02 -.605E+01 0.376E+01 -.389E-02 -.103E-02 -.250E-02 0.245E+03 0.425E+02 0.107E+02 -.285E+03 -.486E+02 -.145E+02 0.403E+02 0.605E+01 0.376E+01 -.389E-02 0.103E-02 -.250E-02 -.245E+03 0.425E+02 -.107E+02 0.285E+03 -.486E+02 0.145E+02 -.403E+02 0.605E+01 -.376E+01 0.389E-02 0.103E-02 0.250E-02 -.278E+03 0.169E+02 0.524E+01 0.325E+03 -.182E+02 -.438E+01 -.468E+02 0.130E+01 -.884E+00 -.657E-02 -.129E-02 -.634E-03 0.278E+03 0.169E+02 -.524E+01 -.325E+03 -.182E+02 0.438E+01 0.468E+02 0.130E+01 0.884E+00 0.657E-02 -.129E-02 0.634E-03 0.278E+03 -.169E+02 -.524E+01 -.325E+03 0.182E+02 0.438E+01 0.468E+02 -.130E+01 0.884E+00 0.657E-02 0.129E-02 0.634E-03 -.278E+03 -.169E+02 0.524E+01 0.325E+03 0.182E+02 -.438E+01 -.468E+02 -.130E+01 -.884E+00 -.657E-02 0.129E-02 -.634E-03 -.594E+01 0.493E-05 -.985E+02 -.122E+02 -.657E-12 0.659E+02 0.182E+02 0.000E+00 0.327E+02 -.242E-02 -.946E-08 0.114E-01 0.594E+01 -.493E-05 0.985E+02 0.122E+02 0.318E-11 -.659E+02 -.182E+02 0.000E+00 -.327E+02 0.242E-02 0.946E-08 -.114E-01 0.591E+01 0.698E-05 -.100E+03 -.819E+01 0.183E-11 0.658E+02 0.236E+01 0.000E+00 0.342E+02 0.117E-01 -.165E-06 -.771E-02 -.591E+01 -.698E-05 0.100E+03 0.819E+01 0.558E-12 -.658E+02 -.236E+01 0.000E+00 -.342E+02 -.117E-01 0.165E-06 0.771E-02 0.290E+02 0.524E+02 -.310E+01 -.342E+02 -.177E+02 -.405E+01 0.520E+01 -.347E+02 0.706E+01 -.571E-02 -.356E-02 -.443E-02 -.290E+02 0.524E+02 0.310E+01 0.342E+02 -.177E+02 0.405E+01 -.520E+01 -.347E+02 -.706E+01 0.570E-02 -.356E-02 0.443E-02 -.290E+02 -.524E+02 0.310E+01 0.342E+02 0.177E+02 0.405E+01 -.520E+01 0.347E+02 -.706E+01 0.571E-02 0.356E-02 0.443E-02 0.290E+02 -.524E+02 -.310E+01 -.342E+02 0.177E+02 -.405E+01 0.520E+01 0.347E+02 0.706E+01 -.570E-02 0.356E-02 -.443E-02 -.106E+01 -.851E+02 0.146E+03 -.228E+02 0.670E+02 -.173E+03 0.238E+02 0.181E+02 0.269E+02 0.421E-02 -.240E-02 0.952E-02 0.106E+01 -.851E+02 -.146E+03 0.228E+02 0.670E+02 0.173E+03 -.238E+02 0.181E+02 -.269E+02 -.421E-02 -.240E-02 -.952E-02 0.106E+01 0.851E+02 -.146E+03 0.228E+02 -.670E+02 0.173E+03 -.238E+02 -.181E+02 -.269E+02 -.421E-02 0.240E-02 -.952E-02 -.106E+01 0.851E+02 0.146E+03 -.228E+02 -.670E+02 -.173E+03 0.238E+02 -.181E+02 0.269E+02 0.421E-02 0.240E-02 0.952E-02 -.227E+02 0.587E+02 0.135E+03 0.777E+01 -.293E+02 -.156E+03 0.149E+02 -.294E+02 0.214E+02 -.655E-02 -.677E-02 0.546E-02 0.227E+02 0.587E+02 -.135E+03 -.777E+01 -.293E+02 0.156E+03 -.149E+02 -.294E+02 -.214E+02 0.655E-02 -.677E-02 -.546E-02 0.227E+02 -.587E+02 -.135E+03 -.777E+01 0.293E+02 0.156E+03 -.149E+02 0.294E+02 -.214E+02 0.655E-02 0.677E-02 -.546E-02 -.227E+02 -.587E+02 0.135E+03 0.777E+01 0.293E+02 -.156E+03 0.149E+02 0.294E+02 0.214E+02 -.655E-02 0.677E-02 0.546E-02 -.196E+02 0.314E+02 -.345E+02 0.394E+02 -.787E+01 0.469E+02 -.199E+02 -.236E+02 -.124E+02 0.232E-02 -.625E-02 0.334E-02 0.196E+02 0.314E+02 0.345E+02 -.394E+02 -.787E+01 -.469E+02 0.199E+02 -.236E+02 0.124E+02 -.232E-02 -.625E-02 -.334E-02 0.196E+02 -.314E+02 0.345E+02 -.394E+02 0.787E+01 -.469E+02 0.199E+02 0.236E+02 0.124E+02 -.232E-02 0.625E-02 -.334E-02 -.196E+02 -.314E+02 -.345E+02 0.394E+02 0.787E+01 0.469E+02 -.199E+02 0.236E+02 -.124E+02 0.232E-02 0.625E-02 0.334E-02 0.203E+02 0.144E-04 -.550E+02 -.498E+02 0.236E-11 0.342E+02 0.294E+02 -.271E-19 0.208E+02 0.564E-02 -.924E-07 -.269E-02 -.203E+02 -.144E-04 0.550E+02 0.498E+02 -.180E-11 -.342E+02 -.294E+02 0.271E-19 -.208E+02 -.564E-02 0.924E-07 0.269E-02 -.738E+02 0.431E-05 -.270E+02 0.816E+02 -.225E-12 0.275E+02 -.771E+01 0.000E+00 -.564E+00 -.594E-03 0.287E-07 0.841E-03 0.738E+02 -.431E-05 0.270E+02 -.816E+02 -.918E-13 -.275E+02 0.771E+01 0.000E+00 0.564E+00 0.594E-03 -.287E-07 -.841E-03 0.215E+02 -.896E-06 -.935E+02 -.241E+02 -.143E-12 0.101E+03 0.279E+01 -.339E-20 -.770E+01 -.259E-03 -.179E-07 0.279E-03 -.215E+02 0.896E-06 0.935E+02 0.241E+02 0.380E-12 -.101E+03 -.279E+01 0.339E-20 0.770E+01 0.259E-03 0.179E-07 -.279E-03 -.495E+02 0.430E-05 -.401E+02 0.558E+02 0.336E-12 0.428E+02 -.637E+01 0.000E+00 -.268E+01 0.370E-03 0.431E-07 -.944E-03 0.495E+02 -.430E-05 0.401E+02 -.558E+02 0.167E-13 -.428E+02 0.637E+01 0.000E+00 0.268E+01 -.370E-03 -.431E-07 0.944E-03 0.538E+02 0.202E-05 -.850E+02 -.591E+02 -.153E-12 0.914E+02 0.540E+01 -.424E-21 -.640E+01 -.366E-03 -.337E-07 -.173E-03 -.538E+02 -.202E-05 0.850E+02 0.591E+02 0.371E-12 -.914E+02 -.540E+01 0.424E-21 0.640E+01 0.366E-03 0.337E-07 0.173E-03 -.384E+02 0.309E+02 -.459E+02 0.432E+02 -.333E+02 0.508E+02 -.477E+01 0.232E+01 -.486E+01 -.338E-03 -.254E-03 -.290E-03 0.384E+02 0.309E+02 0.459E+02 -.432E+02 -.333E+02 -.508E+02 0.477E+01 0.232E+01 0.486E+01 0.338E-03 -.254E-03 0.290E-03 0.384E+02 -.309E+02 0.459E+02 -.432E+02 0.333E+02 -.508E+02 0.477E+01 -.232E+01 0.486E+01 0.338E-03 0.254E-03 0.290E-03 -.384E+02 -.309E+02 -.459E+02 0.432E+02 0.333E+02 0.508E+02 -.477E+01 -.232E+01 -.486E+01 -.338E-03 0.254E-03 -.290E-03 0.433E+02 0.671E+02 0.223E+02 -.478E+02 -.733E+02 -.246E+02 0.442E+01 0.619E+01 0.225E+01 -.651E-03 -.362E-03 -.347E-03 -.433E+02 0.671E+02 -.223E+02 0.478E+02 -.733E+02 0.246E+02 -.442E+01 0.619E+01 -.225E+01 0.651E-03 -.362E-03 0.347E-03 -.433E+02 -.671E+02 -.223E+02 0.478E+02 0.733E+02 0.246E+02 -.442E+01 -.619E+01 -.225E+01 0.651E-03 0.362E-03 0.347E-03 0.433E+02 -.671E+02 0.223E+02 -.478E+02 0.733E+02 -.246E+02 0.442E+01 -.619E+01 0.225E+01 -.651E-03 0.362E-03 -.347E-03 -.701E+02 -.251E+02 0.267E+02 0.777E+02 0.259E+02 -.280E+02 -.751E+01 -.784E+00 0.131E+01 -.549E-04 -.627E-03 0.845E-03 0.701E+02 -.251E+02 -.267E+02 -.777E+02 0.259E+02 0.280E+02 0.751E+01 -.784E+00 -.131E+01 0.549E-04 -.627E-03 -.845E-03 0.701E+02 0.251E+02 -.267E+02 -.777E+02 -.259E+02 0.280E+02 0.751E+01 0.784E+00 -.131E+01 0.549E-04 0.627E-03 -.845E-03 -.701E+02 0.251E+02 0.267E+02 0.777E+02 -.259E+02 -.280E+02 -.751E+01 0.784E+00 0.131E+01 -.549E-04 0.627E-03 0.845E-03 0.982E+01 -.495E+02 -.259E+02 -.119E+02 0.544E+02 0.322E+02 0.214E+01 -.483E+01 -.626E+01 0.605E-03 -.127E-02 0.408E-03 -.982E+01 -.495E+02 0.259E+02 0.119E+02 0.544E+02 -.322E+02 -.214E+01 -.483E+01 0.626E+01 -.606E-03 -.127E-02 -.408E-03 -.982E+01 0.495E+02 0.259E+02 0.119E+02 -.544E+02 -.322E+02 -.214E+01 0.483E+01 0.626E+01 -.605E-03 0.127E-02 -.408E-03 0.982E+01 0.495E+02 -.259E+02 -.119E+02 -.544E+02 0.322E+02 0.214E+01 0.483E+01 -.626E+01 0.606E-03 0.127E-02 0.408E-03 -.702E+02 0.427E+02 0.288E+02 0.774E+02 -.463E+02 -.304E+02 -.718E+01 0.360E+01 0.152E+01 -.391E-03 -.577E-03 -.486E-04 0.702E+02 0.427E+02 -.288E+02 -.774E+02 -.463E+02 0.304E+02 0.718E+01 0.360E+01 -.152E+01 0.391E-03 -.576E-03 0.486E-04 0.702E+02 -.427E+02 -.288E+02 -.774E+02 0.463E+02 0.304E+02 0.718E+01 -.360E+01 -.152E+01 0.391E-03 0.577E-03 0.486E-04 -.702E+02 -.427E+02 0.288E+02 0.774E+02 0.463E+02 -.304E+02 -.718E+01 -.360E+01 0.152E+01 -.391E-03 0.576E-03 -.486E-04 0.267E+02 0.469E+02 -.205E+02 -.307E+02 -.515E+02 0.258E+02 0.399E+01 0.459E+01 -.529E+01 0.457E-03 0.624E-04 -.851E-03 -.267E+02 0.469E+02 0.205E+02 0.307E+02 -.515E+02 -.258E+02 -.399E+01 0.459E+01 0.529E+01 -.457E-03 0.624E-04 0.851E-03 -.267E+02 -.469E+02 0.205E+02 0.307E+02 0.515E+02 -.258E+02 -.399E+01 -.459E+01 0.529E+01 -.457E-03 -.624E-04 0.851E-03 0.267E+02 -.469E+02 -.205E+02 -.307E+02 0.515E+02 0.258E+02 0.399E+01 -.459E+01 -.529E+01 0.457E-03 -.624E-04 -.851E-03 -.595E+01 0.810E+02 -.384E+01 0.697E+01 -.888E+02 0.330E+01 -.103E+01 0.773E+01 0.520E+00 -.330E-03 0.109E-03 0.461E-03 0.595E+01 0.810E+02 0.384E+01 -.697E+01 -.888E+02 -.330E+01 0.103E+01 0.773E+01 -.520E+00 0.330E-03 0.109E-03 -.461E-03 0.595E+01 -.810E+02 0.384E+01 -.697E+01 0.888E+02 -.330E+01 0.103E+01 -.773E+01 -.520E+00 0.330E-03 -.109E-03 -.461E-03 -.595E+01 -.810E+02 -.384E+01 0.697E+01 0.888E+02 0.330E+01 -.103E+01 -.773E+01 0.520E+00 -.330E-03 -.109E-03 0.461E-03 0.439E+02 -.800E+01 0.179E+02 -.506E+02 0.952E+01 -.217E+02 0.669E+01 -.147E+01 0.376E+01 -.320E-03 -.470E-03 0.406E-03 -.439E+02 -.800E+01 -.179E+02 0.506E+02 0.952E+01 0.217E+02 -.669E+01 -.147E+01 -.376E+01 0.320E-03 -.470E-03 -.406E-03 -.439E+02 0.800E+01 -.179E+02 0.506E+02 -.952E+01 0.217E+02 -.669E+01 0.147E+01 -.376E+01 0.320E-03 0.470E-03 -.406E-03 0.439E+02 0.800E+01 0.179E+02 -.506E+02 -.952E+01 -.217E+02 0.669E+01 0.147E+01 0.376E+01 -.320E-03 0.470E-03 0.406E-03 -.602E+02 0.310E-05 0.197E+02 0.672E+02 0.276E-12 -.227E+02 -.701E+01 -.847E-21 0.291E+01 0.935E-03 -.577E-09 -.369E-03 0.602E+02 -.310E-05 -.197E+02 -.672E+02 -.422E-12 0.227E+02 0.701E+01 0.847E-21 -.291E+01 -.935E-03 0.577E-09 0.369E-03 0.586E+01 0.138E-05 -.796E+02 -.578E+01 0.435E-12 0.877E+02 -.125E+00 0.000E+00 -.812E+01 0.802E-03 0.711E-08 0.196E-03 -.586E+01 -.138E-05 0.796E+02 0.578E+01 -.395E-12 -.877E+02 0.125E+00 0.000E+00 0.812E+01 -.802E-03 -.711E-08 -.196E-03 ----------------------------------------------------------------------------------------------- -.120E-09 -.298E-09 0.319E-09 -.133E-13 0.563E-12 0.156E-12 -.450E-14 0.107E-13 -.213E-13 -.101E-11 0.112E-10 -.257E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24229 0.00000 3.94586 -0.028156 0.000000 -0.001503 5.41504 0.00000 5.40822 0.028156 0.000000 0.001503 3.00566 0.00000 8.75945 -0.015684 0.000000 0.002989 15.65167 0.00000 0.59462 0.015684 0.000000 -0.002989 22.55491 5.05533 7.90444 0.019970 0.005839 -0.010464 15.58672 5.05533 1.39311 -0.019970 0.005839 0.010464 5.84457 3.14639 1.42138 -0.019970 -0.005839 0.010464 12.81276 3.14639 7.93270 0.019970 -0.005839 -0.010464 9.32867 0.00000 4.67704 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.45759 4.10086 4.69117 0.000000 0.000000 -0.000000 14.19974 4.10086 4.66291 0.000000 0.000000 -0.000000 19.26456 4.09584 2.28969 0.012577 -0.070335 -0.059586 18.87707 4.09584 7.00787 -0.012577 -0.070335 0.059586 9.13492 4.10588 7.03613 -0.012577 0.070335 0.059586 9.52241 4.10588 2.31795 0.012577 0.070335 -0.059586 20.96267 5.48400 4.80108 0.046272 -0.058222 -0.022813 17.17896 5.48400 4.49647 -0.046272 -0.058222 0.022813 7.43681 2.71772 4.52473 -0.046272 0.058222 0.022813 11.22052 2.71772 4.82934 0.046272 0.058222 -0.022813 16.72895 2.71872 9.21039 -0.003274 0.042862 -0.065939 21.41269 2.71872 0.08716 0.003274 0.042862 0.065939 11.67054 5.48300 0.11542 0.003274 -0.042862 0.065939 6.98679 5.48300 9.23866 -0.003274 -0.042862 -0.065939 3.83009 0.00000 2.57862 0.045390 0.000000 -0.032305 14.82725 0.00000 6.77545 -0.045390 0.000000 0.032305 2.08348 0.00000 5.74690 0.034235 0.000000 -0.031110 16.57385 0.00000 3.60717 -0.034235 0.000000 0.031110 22.82655 6.41404 1.26375 0.056384 0.009694 -0.038415 15.31508 6.41404 8.03380 -0.056384 0.009694 0.038415 5.57293 1.78768 8.06206 -0.056384 -0.009694 0.038415 13.08440 1.78768 1.29201 0.056384 -0.009694 -0.038415 20.12824 3.78691 8.58474 -0.054857 0.088042 -0.053855 18.01339 3.78691 0.71281 0.054857 0.088042 0.053855 8.27124 4.41481 0.74107 0.054857 -0.088042 0.053855 10.38609 4.41481 8.61300 -0.054857 -0.088042 -0.053855 20.54952 4.42903 3.86463 -0.005831 -0.012040 0.044903 17.59211 4.42903 5.43293 0.005831 -0.012040 -0.044903 7.84996 3.77269 5.46119 0.005831 0.012040 -0.044903 10.80737 3.77269 3.89289 -0.005831 0.012040 0.044903 20.39576 5.23204 6.14876 0.024327 -0.048750 0.021203 17.74588 5.23204 3.14879 -0.024327 -0.048750 -0.021203 8.00373 2.96968 3.17705 -0.024327 0.048750 -0.021203 10.65361 2.96968 6.17702 0.024327 0.048750 0.021203 20.53540 6.82987 4.31816 -0.014835 -0.062712 -0.012746 17.60624 6.82987 4.97939 0.014835 -0.062712 0.012746 7.86409 1.37185 5.00765 0.014835 0.062712 0.012746 10.79325 1.37185 4.34642 -0.014835 0.062712 -0.012746 20.07143 1.39248 9.02832 -0.002548 -0.023763 -0.012207 18.07020 1.39248 0.26923 0.002548 -0.023763 0.012207 8.32805 6.80924 0.29750 0.002548 0.023763 0.012207 10.32928 6.80924 9.05658 -0.002548 0.023763 -0.012207 20.87995 2.99166 1.46336 0.011472 0.040453 -0.024094 17.26168 2.99166 7.83420 -0.011472 0.040453 0.024094 7.51953 5.21006 7.86246 -0.011472 -0.040453 0.024094 11.13780 5.21006 1.49162 0.011472 -0.040453 -0.024094 22.45328 5.52459 4.90436 -0.005945 -0.026532 0.036388 15.68835 5.52459 4.39319 0.005945 -0.026532 -0.036388 5.94620 2.67713 4.42146 0.005945 0.026532 -0.036388 12.71113 2.67713 4.93262 -0.005945 0.026532 0.036388 3.39908 2.67523 0.16584 0.052546 0.000909 -0.008162 15.25825 2.67523 9.18823 -0.052546 0.000909 0.008162 25.00040 5.52649 9.15997 -0.052546 -0.000909 0.008162 13.14123 5.52649 0.13758 0.052546 -0.000909 -0.008162 0.66392 0.00000 2.19472 -0.009498 0.000000 0.101970 17.99341 0.00000 7.15936 0.009498 0.000000 -0.101970 9.64083 0.00000 6.76070 0.096669 0.000000 -0.015683 9.01651 0.00000 2.59338 -0.096669 0.000000 0.015683 3.56423 2.85943 6.14005 -0.071577 0.034980 -0.129225 15.09310 2.85943 3.21403 0.071577 0.034980 0.129225 24.83526 5.34229 3.18576 0.071577 -0.034980 0.129225 13.30638 5.34229 6.11179 -0.071577 -0.034980 -0.129225 19.84456 5.87480 1.49047 -0.062490 0.004613 -0.114847 18.29707 5.87480 7.80708 0.062490 0.004613 0.114847 8.55492 2.32692 7.83535 0.062490 -0.004613 0.114847 10.10241 2.32692 1.51873 -0.062490 -0.004613 -0.114847 19.30248 2.25840 6.22198 -0.029613 -0.026421 -0.013524 18.83916 2.25840 3.07557 0.029613 -0.026421 0.013524 9.09701 5.94332 3.10383 0.029613 0.026421 0.013524 9.56032 5.94332 6.25025 -0.029613 0.026421 -0.013524 3.53796 3.05464 3.20181 0.007619 -0.086660 0.024839 15.11937 3.05464 6.15227 -0.007619 -0.086660 -0.024839 24.86153 5.14708 6.12400 -0.007619 0.086660 -0.024839 13.28011 5.14708 3.17355 0.007619 0.086660 0.024839 11.97830 0.00000 7.89213 -0.004377 0.000000 0.026010 6.67903 0.00000 1.46194 0.004377 0.000000 -0.026010 1.65291 0.00000 2.28559 0.048221 0.000000 -0.068868 17.00442 0.00000 7.06849 -0.048221 0.000000 0.068868 0.33770 0.00000 3.12085 0.124468 0.000000 -0.117271 18.31963 0.00000 6.23322 -0.124468 0.000000 0.117271 10.56452 0.00000 7.17570 -0.016778 0.000000 -0.062497 8.09282 0.00000 2.17837 0.016778 0.000000 0.062497 9.01781 0.00000 7.50928 0.081717 0.000000 0.012753 9.63952 0.00000 1.84480 -0.081717 0.000000 -0.012753 4.22275 2.51157 6.81081 0.083396 -0.022463 0.079312 14.43458 2.51157 2.54326 -0.083396 -0.022463 -0.079312 24.17674 5.69015 2.51500 -0.083396 0.022463 -0.079312 13.96490 5.69015 6.78255 0.083396 0.022463 0.079312 3.02907 2.07767 5.87006 -0.031090 -0.002424 -0.001648 15.62826 2.07767 3.48402 0.031090 -0.002424 0.001648 25.37041 6.12405 3.45575 0.031090 0.002424 0.001648 12.77122 6.12405 5.84180 -0.031090 0.002424 -0.001648 20.81842 5.98936 1.34707 0.117780 -0.023145 -0.006405 17.32321 5.98936 7.95048 -0.117780 -0.023145 0.006405 7.58106 2.21236 7.97874 -0.117780 0.023145 0.006405 11.07627 2.21236 1.37534 0.117780 0.023145 -0.006405 19.61517 6.45959 2.24128 0.025375 0.053684 0.070492 18.52646 6.45959 7.05627 -0.025375 0.053684 -0.070492 8.78431 1.74213 7.08453 -0.025375 -0.053684 -0.070492 9.87302 1.74213 2.26954 0.025375 -0.053684 0.070492 20.16138 1.81889 6.05944 0.079443 -0.041648 -0.067122 17.98025 1.81889 3.23812 -0.079443 -0.041648 0.067122 8.23810 6.38283 3.26638 -0.079443 0.041648 0.067122 10.41923 6.38283 6.08770 0.079443 0.041648 -0.067122 18.83715 1.68044 6.86791 0.066447 0.017279 -0.015349 19.30449 1.68044 2.42964 -0.066447 0.017279 0.015349 9.56234 6.52128 2.45790 -0.066447 -0.017279 0.015349 9.09499 6.52128 6.89617 0.066447 -0.017279 -0.015349 3.65913 2.07691 3.13092 0.027560 0.009309 -0.009107 14.99820 2.07691 6.22316 -0.027560 0.009309 0.009107 24.74035 6.12481 6.19490 -0.027560 -0.009309 0.009107 13.40128 6.12481 3.10265 0.027560 -0.009309 -0.009107 22.17300 3.22587 2.66501 -0.010049 0.060908 -0.028946 15.96863 3.22587 6.63254 0.010049 0.060908 0.028946 6.22648 4.97585 6.66080 0.010049 -0.060908 0.028946 12.43085 4.97585 2.69327 -0.010049 -0.060908 -0.028946 12.90419 0.00000 7.53773 0.046464 0.000000 -0.024565 5.75314 0.00000 1.81635 -0.046464 0.000000 0.024565 12.02148 0.00000 8.87308 -0.032408 0.000000 0.009802 6.63585 0.00000 0.48100 0.032408 0.000000 -0.009802 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1839481013 eV energy without entropy= -688.1839481013 energy(sigma->0) = -688.18394810 d Force = 0.1492772E-01[ 0.120E-01, 0.179E-01] d Energy = 0.1394453E-01 0.983E-03 d Force =-0.5993487E+00[-0.565E+00,-0.633E+00] d Ewald =-0.1749379E+00-0.424E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013945 1 .order -0.013893 -0.016891 -0.010895 (g-gl).g = 0.823E-01 g.g = 0.683E-01 gl.gl = 0.741E-01 g(Force) = 0.676E-01 g(Stress)= 0.663E-03 ortho = 0.109E-02 gamma = 1.11100 trial = 0.24313 opt step = 0.63269 (harmonic = 0.68486) maximal distance =0.02803570 next E = -688.192888 (d E = -0.02288) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8024966E-02 (-0.9187807E+00) number of electron 560.0000028 magnetization augmentation part 35.1670215 magnetization free energy = -0.675875419556E+03 energy without entropy= -0.675875419556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1457809E-01 (-0.1979132E-01) number of electron 560.0000028 magnetization augmentation part 35.1654216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9643 0.9643 free energy = -0.675889997649E+03 energy without entropy= -0.675889997649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2084359E-02 (-0.4984306E-03) number of electron 560.0000028 magnetization augmentation part 35.1669702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4282 1.0336 1.8227 free energy = -0.675887913290E+03 energy without entropy= -0.675887913290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4594285E-03 (-0.3570110E-03) number of electron 560.0000028 magnetization augmentation part 35.1679649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 2.2530 1.0024 1.0024 free energy = -0.675887453862E+03 energy without entropy= -0.675887453862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1338828E-04 (-0.5541873E-04) number of electron 560.0000028 magnetization augmentation part 35.1673475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3646 2.4462 1.0983 1.0983 0.8158 free energy = -0.675887440473E+03 energy without entropy= -0.675887440473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.7724775E-05 (-0.1167417E-04) number of electron 560.0000028 magnetization augmentation part 35.1672031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3699 2.4315 1.2534 1.1638 1.0004 1.0004 free energy = -0.675887448198E+03 energy without entropy= -0.675887448198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.4305832E-05 (-0.1437083E-05) number of electron 560.0000028 magnetization augmentation part 35.1672031 magnetization free energy = -0.675887443892E+03 energy without entropy= -0.675887443892E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2458 2 -35.2458 3 -35.0117 4 -35.0117 5 -34.9124 6 -34.9124 7 -34.9124 8 -34.9124 9 -39.0664 10 -39.4473 11 -38.9144 12 -38.9144 13 -38.7363 14 -38.7363 15 -38.7363 16 -38.7363 17 -94.9286 18 -94.9286 19 -94.9286 20 -94.9286 21 -94.7201 22 -94.7201 23 -94.7201 24 -94.7201 25 -93.8130 26 -93.8130 27 -93.4820 28 -93.4820 29 -93.2222 30 -93.2222 31 -93.2222 32 -93.2222 33 -74.2810 34 -74.2810 35 -74.2810 36 -74.2810 37 -74.4112 38 -74.4112 39 -74.4112 40 -74.4112 41 -74.4639 42 -74.4639 43 -74.4639 44 -74.4639 45 -74.5536 46 -74.5536 47 -74.5536 48 -74.5536 49 -74.4292 50 -74.4292 51 -74.4292 52 -74.4292 53 -74.4056 54 -74.4056 55 -74.4056 56 -74.4056 57 -74.4929 58 -74.4929 59 -74.4929 60 -74.4929 61 -74.0459 62 -74.0459 63 -74.0459 64 -74.0459 65 -75.8726 66 -75.8726 67 -75.3989 68 -75.3989 69 -75.1587 70 -75.1587 71 -75.1587 72 -75.1587 73 -74.6808 74 -74.6808 75 -74.6808 76 -74.6808 77 -75.0036 78 -75.0036 79 -75.0036 80 -75.0036 81 -74.9768 82 -74.9768 83 -74.9768 84 -74.9768 85 -75.2083 86 -75.2083 87 -38.9545 88 -38.9545 89 -39.6740 90 -39.6740 91 -38.1790 92 -38.1790 93 -39.5229 94 -39.5229 95 -38.2830 96 -38.2829 97 -38.2830 98 -38.2829 99 -38.8183 100 -38.8183 101 -38.8183 102 -38.8183 103 -38.0018 104 -38.0019 105 -38.0018 106 -38.0019 107 -38.5498 108 -38.5498 109 -38.5498 110 -38.5498 111 -38.6618 112 -38.6619 113 -38.6618 114 -38.6619 115 -38.6786 116 -38.6786 117 -38.6786 118 -38.6786 119 -38.5334 120 -38.5334 121 -38.5334 122 -38.5334 123 -38.1706 124 -38.1707 125 -38.1706 126 -38.1707 127 -38.6696 128 -38.6696 129 -38.8114 130 -38.8114 E-fermi : -0.2277 XC(G=0): -8.6125 alpha+bet : -7.8364 Fermi energy: -0.2277378587 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9720 2.00000 2 -27.9720 2.00000 3 -27.7506 2.00000 4 -27.7506 2.00000 5 -27.6475 2.00000 6 -27.6475 2.00000 7 -27.6404 2.00000 8 -27.6404 2.00000 9 -23.3722 2.00000 10 -23.3607 2.00000 11 -23.3048 2.00000 12 -23.3004 2.00000 13 -23.1838 2.00000 14 -23.1762 2.00000 15 -23.1227 2.00000 16 -23.1164 2.00000 17 -20.5907 2.00000 18 -20.5823 2.00000 19 -20.2839 2.00000 20 -20.2691 2.00000 21 -19.8697 2.00000 22 -19.8662 2.00000 23 -19.8001 2.00000 24 -19.7942 2.00000 25 -19.7704 2.00000 26 -19.7690 2.00000 27 -19.7318 2.00000 28 -19.7304 2.00000 29 -19.6929 2.00000 30 -19.6825 2.00000 31 -19.6538 2.00000 32 -19.6287 2.00000 33 -19.6172 2.00000 34 -19.6055 2.00000 35 -19.4891 2.00000 36 -19.4768 2.00000 37 -19.3660 2.00000 38 -19.3657 2.00000 39 -19.2223 2.00000 40 -19.1814 2.00000 41 -19.1656 2.00000 42 -19.1482 2.00000 43 -19.1099 2.00000 44 -19.0959 2.00000 45 -19.0948 2.00000 46 -19.0850 2.00000 47 -19.0685 2.00000 48 -19.0412 2.00000 49 -19.0332 2.00000 50 -19.0134 2.00000 51 -18.9943 2.00000 52 -18.9797 2.00000 53 -18.9773 2.00000 54 -18.9530 2.00000 55 -18.9186 2.00000 56 -18.8939 2.00000 57 -18.8893 2.00000 58 -18.8888 2.00000 59 -18.8505 2.00000 60 -18.8326 2.00000 61 -18.7945 2.00000 62 -18.7791 2.00000 63 -13.4495 2.00000 64 -13.4484 2.00000 65 -13.0270 2.00000 66 -13.0268 2.00000 67 -12.9710 2.00000 68 -12.9694 2.00000 69 -12.8403 2.00000 70 -12.8399 2.00000 71 -11.4995 2.00000 72 -11.4995 2.00000 73 -11.4784 2.00000 74 -11.4756 2.00000 75 -11.4438 2.00000 76 -11.4436 2.00000 77 -11.2870 2.00000 78 -11.2841 2.00000 79 -11.2620 2.00000 80 -11.2564 2.00000 81 -11.2533 2.00000 82 -11.2509 2.00000 83 -11.2347 2.00000 84 -11.2337 2.00000 85 -11.1925 2.00000 86 -11.1902 2.00000 87 -11.1598 2.00000 88 -11.1573 2.00000 89 -11.1456 2.00000 90 -11.1449 2.00000 91 -11.1426 2.00000 92 -11.1379 2.00000 93 -11.1274 2.00000 94 -11.1271 2.00000 95 -9.4863 2.00000 96 -9.2854 2.00000 97 -9.2575 2.00000 98 -9.1405 2.00000 99 -9.0509 2.00000 100 -8.8494 2.00000 101 -8.8169 2.00000 102 -8.6942 2.00000 103 -8.3604 2.00000 104 -8.3398 2.00000 105 -8.2513 2.00000 106 -8.2233 2.00000 107 -7.8285 2.00000 108 -7.8039 2.00000 109 -7.7955 2.00000 110 -7.7556 2.00000 111 -7.6550 2.00000 112 -7.6491 2.00000 113 -7.6130 2.00000 114 -7.5756 2.00000 115 -7.5414 2.00000 116 -7.5247 2.00000 117 -7.5056 2.00000 118 -7.4986 2.00000 119 -7.4475 2.00000 120 -7.3950 2.00000 121 -7.3843 2.00000 122 -7.3273 2.00000 123 -7.3179 2.00000 124 -7.2227 2.00000 125 -7.0443 2.00000 126 -6.9919 2.00000 127 -6.9390 2.00000 128 -6.9210 2.00000 129 -6.7793 2.00000 130 -6.7385 2.00000 131 -6.6025 2.00000 132 -6.6019 2.00000 133 -6.5897 2.00000 134 -6.5591 2.00000 135 -6.5477 2.00000 136 -6.4314 2.00000 137 -6.4138 2.00000 138 -6.3535 2.00000 139 -6.2709 2.00000 140 -6.2472 2.00000 141 -6.2212 2.00000 142 -6.1939 2.00000 143 -6.1380 2.00000 144 -6.1303 2.00000 145 -5.9982 2.00000 146 -5.9738 2.00000 147 -5.8053 2.00000 148 -5.7483 2.00000 149 -5.5396 2.00000 150 -5.5310 2.00000 151 -5.4111 2.00000 152 -5.3348 2.00000 153 -5.3166 2.00000 154 -5.3137 2.00000 155 -4.9883 2.00000 156 -4.9079 2.00000 157 -4.9038 2.00000 158 -4.6970 2.00000 159 -4.6882 2.00000 160 -4.6544 2.00000 161 -4.6027 2.00000 162 -4.4826 2.00000 163 -4.4557 2.00000 164 -4.3230 2.00000 165 -4.3146 2.00000 166 -4.2369 2.00000 167 -4.1286 2.00000 168 -4.0986 2.00000 169 -3.9522 2.00000 170 -3.8009 2.00000 171 -3.6487 2.00000 172 -3.6412 2.00000 173 -3.5388 2.00000 174 -3.5275 2.00000 175 -3.5214 2.00000 176 -3.4894 2.00000 177 -3.4829 2.00000 178 -3.4138 2.00000 179 -3.4089 2.00000 180 -3.3762 2.00000 181 -3.3389 2.00000 182 -3.2942 2.00000 183 -3.2725 2.00000 184 -3.2556 2.00000 185 -3.2393 2.00000 186 -3.2304 2.00000 187 -3.1701 2.00000 188 -3.1404 2.00000 189 -3.1287 2.00000 190 -3.0572 2.00000 191 -3.0353 2.00000 192 -3.0217 2.00000 193 -3.0152 2.00000 194 -3.0061 2.00000 195 -2.9553 2.00000 196 -2.8893 2.00000 197 -2.8869 2.00000 198 -2.8566 2.00000 199 -2.8312 2.00000 200 -2.8050 2.00000 201 -2.7871 2.00000 202 -2.6843 2.00000 203 -2.6348 2.00000 204 -2.6297 2.00000 205 -2.6029 2.00000 206 -2.5697 2.00000 207 -2.5653 2.00000 208 -2.5149 2.00000 209 -2.4612 2.00000 210 -2.4426 2.00000 211 -2.4209 2.00000 212 -2.3404 2.00000 213 -2.3246 2.00000 214 -2.3244 2.00000 215 -2.3202 2.00000 216 -2.3136 2.00000 217 -2.2710 2.00000 218 -2.2162 2.00000 219 -2.0937 2.00000 220 -2.0821 2.00000 221 -2.0815 2.00000 222 -1.9959 2.00000 223 -1.9758 2.00000 224 -1.8347 2.00000 225 -1.8141 2.00000 226 -1.8026 2.00000 227 -1.7836 2.00000 228 -1.7018 2.00000 229 -1.6938 2.00000 230 -1.6822 2.00000 231 -1.6502 2.00000 232 -1.6207 2.00000 233 -1.6102 2.00000 234 -1.5969 2.00000 235 -1.5708 2.00000 236 -1.5196 2.00000 237 -1.4978 2.00000 238 -1.4439 2.00000 239 -1.3814 2.00000 240 -1.3636 2.00000 241 -1.3568 2.00000 242 -1.3385 2.00000 243 -1.2705 2.00000 244 -1.2479 2.00000 245 -1.2286 2.00000 246 -1.1586 2.00000 247 -1.1515 2.00000 248 -1.1416 2.00000 249 -1.0887 2.00000 250 -1.0844 2.00000 251 -1.0504 2.00000 252 -1.0277 2.00000 253 -1.0190 2.00000 254 -1.0160 2.00000 255 -0.9753 2.00000 256 -0.9651 2.00000 257 -0.9291 2.00000 258 -0.9275 2.00000 259 -0.9269 2.00000 260 -0.9207 2.00000 261 -0.9027 2.00000 262 -0.8844 2.00000 263 -0.8682 2.00000 264 -0.8590 2.00000 265 -0.8148 2.00000 266 -0.8139 2.00000 267 -0.7969 2.00000 268 -0.7669 2.00000 269 -0.7537 2.00000 270 -0.7536 2.00000 271 -0.7375 2.00000 272 -0.7159 2.00000 273 -0.6901 2.00000 274 -0.6874 2.00000 275 -0.5966 2.00000 276 -0.5654 2.00000 277 -0.5612 2.00000 278 -0.5593 2.00000 279 -0.4978 2.00000 280 -0.4691 2.00000 281 4.5123 0.00000 282 5.4626 0.00000 283 5.7632 0.00000 284 6.1613 0.00000 285 6.2540 0.00000 286 6.4371 0.00000 287 6.5401 0.00000 288 6.5927 0.00000 289 6.6301 0.00000 290 6.6792 0.00000 291 6.9861 0.00000 292 7.0255 0.00000 293 7.0426 0.00000 294 7.1439 0.00000 295 7.2178 0.00000 296 7.2717 0.00000 297 7.3732 0.00000 298 7.3932 0.00000 299 7.5015 0.00000 300 7.5420 0.00000 301 7.6276 0.00000 302 7.6604 0.00000 303 7.6652 0.00000 304 7.7451 0.00000 305 7.7564 0.00000 306 7.7931 0.00000 307 7.8818 0.00000 308 7.9080 0.00000 309 7.9148 0.00000 310 7.9157 0.00000 311 7.9784 0.00000 312 8.0446 0.00000 313 8.0934 0.00000 314 8.0985 0.00000 315 8.1279 0.00000 316 8.1749 0.00000 317 8.1992 0.00000 318 8.2042 0.00000 319 8.2349 0.00000 320 8.2391 0.00000 321 8.2458 0.00000 322 8.2542 0.00000 323 8.3616 0.00000 324 8.4131 0.00000 325 8.4225 0.00000 326 8.4374 0.00000 327 8.4768 0.00000 328 8.4790 0.00000 329 8.4850 0.00000 330 8.6100 0.00000 331 8.6679 0.00000 332 8.6989 0.00000 333 8.7121 0.00000 334 8.7263 0.00000 335 8.7656 0.00000 336 8.7864 0.00000 337 8.8408 0.00000 338 8.8417 0.00000 339 8.8840 0.00000 340 8.8968 0.00000 341 8.9369 0.00000 342 8.9448 0.00000 343 8.9647 0.00000 344 8.9760 0.00000 345 9.0601 0.00000 346 9.0804 0.00000 347 9.0861 0.00000 348 9.1168 0.00000 349 9.1772 0.00000 350 9.1785 0.00000 351 9.1977 0.00000 352 9.2028 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9720 2.00000 2 -27.9720 2.00000 3 -27.7506 2.00000 4 -27.7506 2.00000 5 -27.6475 2.00000 6 -27.6475 2.00000 7 -27.6404 2.00000 8 -27.6404 2.00000 9 -23.3713 2.00000 10 -23.3616 2.00000 11 -23.3057 2.00000 12 -23.2995 2.00000 13 -23.1844 2.00000 14 -23.1757 2.00000 15 -23.1220 2.00000 16 -23.1170 2.00000 17 -20.5907 2.00000 18 -20.5823 2.00000 19 -20.2840 2.00000 20 -20.2693 2.00000 21 -19.8683 2.00000 22 -19.8679 2.00000 23 -19.7973 2.00000 24 -19.7955 2.00000 25 -19.7726 2.00000 26 -19.7695 2.00000 27 -19.7301 2.00000 28 -19.7275 2.00000 29 -19.6935 2.00000 30 -19.6834 2.00000 31 -19.6510 2.00000 32 -19.6429 2.00000 33 -19.6099 2.00000 34 -19.6037 2.00000 35 -19.4874 2.00000 36 -19.4771 2.00000 37 -19.3673 2.00000 38 -19.3646 2.00000 39 -19.2215 2.00000 40 -19.1867 2.00000 41 -19.1677 2.00000 42 -19.1440 2.00000 43 -19.1047 2.00000 44 -19.0993 2.00000 45 -19.0947 2.00000 46 -19.0865 2.00000 47 -19.0593 2.00000 48 -19.0539 2.00000 49 -19.0301 2.00000 50 -19.0086 2.00000 51 -18.9947 2.00000 52 -18.9822 2.00000 53 -18.9775 2.00000 54 -18.9532 2.00000 55 -18.9179 2.00000 56 -18.8960 2.00000 57 -18.8895 2.00000 58 -18.8866 2.00000 59 -18.8498 2.00000 60 -18.8332 2.00000 61 -18.7952 2.00000 62 -18.7787 2.00000 63 -13.4490 2.00000 64 -13.4489 2.00000 65 -13.0275 2.00000 66 -13.0263 2.00000 67 -12.9707 2.00000 68 -12.9697 2.00000 69 -12.8406 2.00000 70 -12.8395 2.00000 71 -11.4998 2.00000 72 -11.4993 2.00000 73 -11.4775 2.00000 74 -11.4764 2.00000 75 -11.4438 2.00000 76 -11.4436 2.00000 77 -11.2855 2.00000 78 -11.2854 2.00000 79 -11.2617 2.00000 80 -11.2614 2.00000 81 -11.2494 2.00000 82 -11.2494 2.00000 83 -11.2351 2.00000 84 -11.2349 2.00000 85 -11.1912 2.00000 86 -11.1911 2.00000 87 -11.1587 2.00000 88 -11.1586 2.00000 89 -11.1459 2.00000 90 -11.1453 2.00000 91 -11.1404 2.00000 92 -11.1400 2.00000 93 -11.1271 2.00000 94 -11.1271 2.00000 95 -9.4618 2.00000 96 -9.3556 2.00000 97 -9.2276 2.00000 98 -9.1181 2.00000 99 -9.0164 2.00000 100 -8.9108 2.00000 101 -8.7857 2.00000 102 -8.7107 2.00000 103 -8.3605 2.00000 104 -8.3413 2.00000 105 -8.2487 2.00000 106 -8.2204 2.00000 107 -7.8244 2.00000 108 -7.8041 2.00000 109 -7.7963 2.00000 110 -7.7642 2.00000 111 -7.6483 2.00000 112 -7.6404 2.00000 113 -7.5984 2.00000 114 -7.5934 2.00000 115 -7.5361 2.00000 116 -7.5244 2.00000 117 -7.5078 2.00000 118 -7.4715 2.00000 119 -7.4368 2.00000 120 -7.4109 2.00000 121 -7.3971 2.00000 122 -7.3400 2.00000 123 -7.3082 2.00000 124 -7.2274 2.00000 125 -7.0476 2.00000 126 -7.0009 2.00000 127 -6.9667 2.00000 128 -6.9585 2.00000 129 -6.7084 2.00000 130 -6.6823 2.00000 131 -6.6660 2.00000 132 -6.6419 2.00000 133 -6.5541 2.00000 134 -6.5508 2.00000 135 -6.4938 2.00000 136 -6.4470 2.00000 137 -6.4183 2.00000 138 -6.4012 2.00000 139 -6.2613 2.00000 140 -6.2498 2.00000 141 -6.2194 2.00000 142 -6.1964 2.00000 143 -6.1321 2.00000 144 -6.1317 2.00000 145 -6.0065 2.00000 146 -5.9638 2.00000 147 -5.7950 2.00000 148 -5.7592 2.00000 149 -5.5297 2.00000 150 -5.5289 2.00000 151 -5.4120 2.00000 152 -5.3312 2.00000 153 -5.3261 2.00000 154 -5.3230 2.00000 155 -4.9487 2.00000 156 -4.9431 2.00000 157 -4.8585 2.00000 158 -4.7596 2.00000 159 -4.6903 2.00000 160 -4.6260 2.00000 161 -4.5886 2.00000 162 -4.4870 2.00000 163 -4.4719 2.00000 164 -4.3310 2.00000 165 -4.2996 2.00000 166 -4.2483 2.00000 167 -4.1226 2.00000 168 -4.1054 2.00000 169 -3.9597 2.00000 170 -3.8041 2.00000 171 -3.6317 2.00000 172 -3.6205 2.00000 173 -3.5588 2.00000 174 -3.5528 2.00000 175 -3.5078 2.00000 176 -3.5019 2.00000 177 -3.4495 2.00000 178 -3.4432 2.00000 179 -3.4178 2.00000 180 -3.4066 2.00000 181 -3.3156 2.00000 182 -3.2976 2.00000 183 -3.2594 2.00000 184 -3.2396 2.00000 185 -3.2105 2.00000 186 -3.1945 2.00000 187 -3.1744 2.00000 188 -3.1682 2.00000 189 -3.1157 2.00000 190 -3.1130 2.00000 191 -3.0382 2.00000 192 -3.0322 2.00000 193 -3.0005 2.00000 194 -2.9789 2.00000 195 -2.9474 2.00000 196 -2.9199 2.00000 197 -2.9083 2.00000 198 -2.8863 2.00000 199 -2.8341 2.00000 200 -2.7957 2.00000 201 -2.7240 2.00000 202 -2.7186 2.00000 203 -2.6249 2.00000 204 -2.6238 2.00000 205 -2.5880 2.00000 206 -2.5856 2.00000 207 -2.5381 2.00000 208 -2.5180 2.00000 209 -2.4623 2.00000 210 -2.4317 2.00000 211 -2.3707 2.00000 212 -2.3611 2.00000 213 -2.3414 2.00000 214 -2.3224 2.00000 215 -2.3128 2.00000 216 -2.2988 2.00000 217 -2.2754 2.00000 218 -2.2545 2.00000 219 -2.0961 2.00000 220 -2.0860 2.00000 221 -2.0599 2.00000 222 -2.0463 2.00000 223 -1.9279 2.00000 224 -1.8409 2.00000 225 -1.8275 2.00000 226 -1.7885 2.00000 227 -1.7795 2.00000 228 -1.7234 2.00000 229 -1.6730 2.00000 230 -1.6587 2.00000 231 -1.6549 2.00000 232 -1.6547 2.00000 233 -1.6267 2.00000 234 -1.5864 2.00000 235 -1.5386 2.00000 236 -1.5316 2.00000 237 -1.5081 2.00000 238 -1.4579 2.00000 239 -1.3869 2.00000 240 -1.3601 2.00000 241 -1.3487 2.00000 242 -1.3334 2.00000 243 -1.2786 2.00000 244 -1.2723 2.00000 245 -1.2274 2.00000 246 -1.1610 2.00000 247 -1.1384 2.00000 248 -1.1263 2.00000 249 -1.0798 2.00000 250 -1.0622 2.00000 251 -1.0583 2.00000 252 -1.0460 2.00000 253 -1.0254 2.00000 254 -1.0201 2.00000 255 -0.9872 2.00000 256 -0.9758 2.00000 257 -0.9366 2.00000 258 -0.9219 2.00000 259 -0.9122 2.00000 260 -0.9020 2.00000 261 -0.8966 2.00000 262 -0.8887 2.00000 263 -0.8640 2.00000 264 -0.8353 2.00000 265 -0.8286 2.00000 266 -0.8017 2.00000 267 -0.7942 2.00000 268 -0.7731 2.00000 269 -0.7679 2.00000 270 -0.7635 2.00000 271 -0.7292 2.00000 272 -0.7219 2.00000 273 -0.6991 2.00000 274 -0.6889 2.00000 275 -0.6210 2.00000 276 -0.5711 2.00000 277 -0.5603 2.00000 278 -0.5200 2.00000 279 -0.5012 2.00000 280 -0.4841 2.00000 281 4.8464 0.00000 282 4.9768 0.00000 283 5.8729 0.00000 284 6.0212 0.00000 285 6.2970 0.00000 286 6.3481 0.00000 287 6.4779 0.00000 288 6.6414 0.00000 289 6.6864 0.00000 290 6.9046 0.00000 291 6.9221 0.00000 292 7.0190 0.00000 293 7.1712 0.00000 294 7.1828 0.00000 295 7.2799 0.00000 296 7.3017 0.00000 297 7.3382 0.00000 298 7.4602 0.00000 299 7.4975 0.00000 300 7.5416 0.00000 301 7.5633 0.00000 302 7.6277 0.00000 303 7.6715 0.00000 304 7.7200 0.00000 305 7.7578 0.00000 306 7.7583 0.00000 307 7.8185 0.00000 308 7.8842 0.00000 309 7.9325 0.00000 310 7.9614 0.00000 311 7.9702 0.00000 312 8.0089 0.00000 313 8.0397 0.00000 314 8.1030 0.00000 315 8.1218 0.00000 316 8.1436 0.00000 317 8.1709 0.00000 318 8.1971 0.00000 319 8.2002 0.00000 320 8.2249 0.00000 321 8.2815 0.00000 322 8.2867 0.00000 323 8.4071 0.00000 324 8.4151 0.00000 325 8.4254 0.00000 326 8.4868 0.00000 327 8.4991 0.00000 328 8.5479 0.00000 329 8.5582 0.00000 330 8.5716 0.00000 331 8.5772 0.00000 332 8.6679 0.00000 333 8.6906 0.00000 334 8.7397 0.00000 335 8.7413 0.00000 336 8.7876 0.00000 337 8.8156 0.00000 338 8.8272 0.00000 339 8.8501 0.00000 340 8.8672 0.00000 341 8.9118 0.00000 342 8.9298 0.00000 343 8.9476 0.00000 344 9.0113 0.00000 345 9.0636 0.00000 346 9.1004 0.00000 347 9.1119 0.00000 348 9.1431 0.00000 349 9.1590 0.00000 350 9.2258 0.00000 351 9.2292 0.00000 352 9.2427 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9720 2.00000 2 -27.9720 2.00000 3 -27.7506 2.00000 4 -27.7506 2.00000 5 -27.6475 2.00000 6 -27.6475 2.00000 7 -27.6404 2.00000 8 -27.6404 2.00000 9 -23.3704 2.00000 10 -23.3624 2.00000 11 -23.3067 2.00000 12 -23.2986 2.00000 13 -23.1850 2.00000 14 -23.1751 2.00000 15 -23.1215 2.00000 16 -23.1177 2.00000 17 -20.5908 2.00000 18 -20.5823 2.00000 19 -20.2839 2.00000 20 -20.2693 2.00000 21 -19.8684 2.00000 22 -19.8682 2.00000 23 -19.7965 2.00000 24 -19.7944 2.00000 25 -19.7761 2.00000 26 -19.7670 2.00000 27 -19.7330 2.00000 28 -19.7308 2.00000 29 -19.6844 2.00000 30 -19.6827 2.00000 31 -19.6548 2.00000 32 -19.6446 2.00000 33 -19.6140 2.00000 34 -19.5984 2.00000 35 -19.4878 2.00000 36 -19.4777 2.00000 37 -19.3679 2.00000 38 -19.3633 2.00000 39 -19.2204 2.00000 40 -19.1909 2.00000 41 -19.1715 2.00000 42 -19.1393 2.00000 43 -19.1056 2.00000 44 -19.0949 2.00000 45 -19.0938 2.00000 46 -19.0864 2.00000 47 -19.0607 2.00000 48 -19.0572 2.00000 49 -19.0256 2.00000 50 -19.0090 2.00000 51 -18.9950 2.00000 52 -18.9860 2.00000 53 -18.9788 2.00000 54 -18.9518 2.00000 55 -18.9148 2.00000 56 -18.8967 2.00000 57 -18.8919 2.00000 58 -18.8856 2.00000 59 -18.8489 2.00000 60 -18.8339 2.00000 61 -18.7959 2.00000 62 -18.7783 2.00000 63 -13.4496 2.00000 64 -13.4483 2.00000 65 -13.0281 2.00000 66 -13.0257 2.00000 67 -12.9703 2.00000 68 -12.9699 2.00000 69 -12.8412 2.00000 70 -12.8387 2.00000 71 -11.5002 2.00000 72 -11.4991 2.00000 73 -11.4772 2.00000 74 -11.4766 2.00000 75 -11.4437 2.00000 76 -11.4437 2.00000 77 -11.2867 2.00000 78 -11.2841 2.00000 79 -11.2613 2.00000 80 -11.2578 2.00000 81 -11.2542 2.00000 82 -11.2506 2.00000 83 -11.2351 2.00000 84 -11.2332 2.00000 85 -11.1920 2.00000 86 -11.1914 2.00000 87 -11.1600 2.00000 88 -11.1569 2.00000 89 -11.1464 2.00000 90 -11.1445 2.00000 91 -11.1433 2.00000 92 -11.1372 2.00000 93 -11.1274 2.00000 94 -11.1272 2.00000 95 -9.4915 2.00000 96 -9.2692 2.00000 97 -9.2347 2.00000 98 -9.1016 2.00000 99 -9.0849 2.00000 100 -8.9022 2.00000 101 -8.8723 2.00000 102 -8.6183 2.00000 103 -8.3606 2.00000 104 -8.3466 2.00000 105 -8.2504 2.00000 106 -8.2198 2.00000 107 -7.8225 2.00000 108 -7.8094 2.00000 109 -7.7919 2.00000 110 -7.7725 2.00000 111 -7.6381 2.00000 112 -7.6181 2.00000 113 -7.6167 2.00000 114 -7.5935 2.00000 115 -7.5469 2.00000 116 -7.5104 2.00000 117 -7.4943 2.00000 118 -7.4826 2.00000 119 -7.4225 2.00000 120 -7.4169 2.00000 121 -7.4043 2.00000 122 -7.3721 2.00000 123 -7.3229 2.00000 124 -7.2253 2.00000 125 -7.0496 2.00000 126 -6.9703 2.00000 127 -6.9688 2.00000 128 -6.9151 2.00000 129 -6.7815 2.00000 130 -6.7523 2.00000 131 -6.6091 2.00000 132 -6.5865 2.00000 133 -6.5733 2.00000 134 -6.5079 2.00000 135 -6.5023 2.00000 136 -6.4468 2.00000 137 -6.4381 2.00000 138 -6.4145 2.00000 139 -6.2807 2.00000 140 -6.2309 2.00000 141 -6.2216 2.00000 142 -6.1843 2.00000 143 -6.1443 2.00000 144 -6.1247 2.00000 145 -6.0183 2.00000 146 -5.9495 2.00000 147 -5.7859 2.00000 148 -5.7705 2.00000 149 -5.5278 2.00000 150 -5.5191 2.00000 151 -5.4135 2.00000 152 -5.3850 2.00000 153 -5.3258 2.00000 154 -5.2750 2.00000 155 -4.9713 2.00000 156 -4.9228 2.00000 157 -4.8100 2.00000 158 -4.7906 2.00000 159 -4.7231 2.00000 160 -4.6070 2.00000 161 -4.5642 2.00000 162 -4.5530 2.00000 163 -4.4338 2.00000 164 -4.3414 2.00000 165 -4.2898 2.00000 166 -4.2653 2.00000 167 -4.1254 2.00000 168 -4.0936 2.00000 169 -3.9637 2.00000 170 -3.7903 2.00000 171 -3.6437 2.00000 172 -3.6426 2.00000 173 -3.5786 2.00000 174 -3.5313 2.00000 175 -3.5213 2.00000 176 -3.4758 2.00000 177 -3.4512 2.00000 178 -3.4507 2.00000 179 -3.4413 2.00000 180 -3.3826 2.00000 181 -3.3156 2.00000 182 -3.3029 2.00000 183 -3.2616 2.00000 184 -3.2542 2.00000 185 -3.2361 2.00000 186 -3.1610 2.00000 187 -3.1583 2.00000 188 -3.1545 2.00000 189 -3.1267 2.00000 190 -3.1031 2.00000 191 -3.0418 2.00000 192 -3.0148 2.00000 193 -2.9986 2.00000 194 -2.9564 2.00000 195 -2.9553 2.00000 196 -2.9187 2.00000 197 -2.9149 2.00000 198 -2.8997 2.00000 199 -2.8085 2.00000 200 -2.7930 2.00000 201 -2.7254 2.00000 202 -2.6584 2.00000 203 -2.6360 2.00000 204 -2.6279 2.00000 205 -2.6091 2.00000 206 -2.5978 2.00000 207 -2.5831 2.00000 208 -2.4900 2.00000 209 -2.4512 2.00000 210 -2.4323 2.00000 211 -2.4181 2.00000 212 -2.3607 2.00000 213 -2.3549 2.00000 214 -2.3034 2.00000 215 -2.2992 2.00000 216 -2.2885 2.00000 217 -2.2709 2.00000 218 -2.2564 2.00000 219 -2.0966 2.00000 220 -2.0927 2.00000 221 -2.0852 2.00000 222 -1.9822 2.00000 223 -1.9820 2.00000 224 -1.8564 2.00000 225 -1.8322 2.00000 226 -1.7909 2.00000 227 -1.7640 2.00000 228 -1.7071 2.00000 229 -1.7038 2.00000 230 -1.6640 2.00000 231 -1.6436 2.00000 232 -1.6292 2.00000 233 -1.6032 2.00000 234 -1.5866 2.00000 235 -1.5555 2.00000 236 -1.5484 2.00000 237 -1.4955 2.00000 238 -1.4545 2.00000 239 -1.3894 2.00000 240 -1.3534 2.00000 241 -1.3514 2.00000 242 -1.3375 2.00000 243 -1.3351 2.00000 244 -1.2593 2.00000 245 -1.2371 2.00000 246 -1.1567 2.00000 247 -1.1195 2.00000 248 -1.1112 2.00000 249 -1.0804 2.00000 250 -1.0682 2.00000 251 -1.0515 2.00000 252 -1.0428 2.00000 253 -1.0281 2.00000 254 -1.0176 2.00000 255 -0.9981 2.00000 256 -0.9344 2.00000 257 -0.9330 2.00000 258 -0.9262 2.00000 259 -0.9193 2.00000 260 -0.9075 2.00000 261 -0.8865 2.00000 262 -0.8812 2.00000 263 -0.8616 2.00000 264 -0.8543 2.00000 265 -0.8168 2.00000 266 -0.8151 2.00000 267 -0.8001 2.00000 268 -0.7971 2.00000 269 -0.7841 2.00000 270 -0.7443 2.00000 271 -0.7360 2.00000 272 -0.7051 2.00000 273 -0.7026 2.00000 274 -0.6888 2.00000 275 -0.6208 2.00000 276 -0.5943 2.00000 277 -0.5538 2.00000 278 -0.5304 2.00000 279 -0.4849 2.00000 280 -0.4764 2.00000 281 5.0016 0.00000 282 5.2005 0.00000 283 5.2485 0.00000 284 6.0384 0.00000 285 6.2489 0.00000 286 6.4218 0.00000 287 6.5646 0.00000 288 6.6536 0.00000 289 6.7370 0.00000 290 6.7995 0.00000 291 7.0239 0.00000 292 7.0782 0.00000 293 7.1491 0.00000 294 7.2117 0.00000 295 7.2997 0.00000 296 7.3712 0.00000 297 7.4611 0.00000 298 7.4707 0.00000 299 7.4875 0.00000 300 7.5145 0.00000 301 7.5341 0.00000 302 7.6711 0.00000 303 7.6757 0.00000 304 7.7452 0.00000 305 7.7701 0.00000 306 7.7892 0.00000 307 7.7915 0.00000 308 7.8643 0.00000 309 7.8714 0.00000 310 7.9149 0.00000 311 7.9473 0.00000 312 7.9643 0.00000 313 8.0381 0.00000 314 8.0691 0.00000 315 8.1201 0.00000 316 8.1675 0.00000 317 8.2006 0.00000 318 8.2269 0.00000 319 8.2405 0.00000 320 8.2407 0.00000 321 8.2799 0.00000 322 8.3346 0.00000 323 8.3519 0.00000 324 8.4062 0.00000 325 8.4401 0.00000 326 8.4472 0.00000 327 8.4741 0.00000 328 8.5049 0.00000 329 8.5607 0.00000 330 8.5667 0.00000 331 8.5867 0.00000 332 8.6596 0.00000 333 8.7155 0.00000 334 8.7225 0.00000 335 8.7289 0.00000 336 8.7551 0.00000 337 8.7696 0.00000 338 8.7908 0.00000 339 8.8060 0.00000 340 8.9298 0.00000 341 8.9430 0.00000 342 8.9508 0.00000 343 8.9514 0.00000 344 9.0235 0.00000 345 9.0243 0.00000 346 9.0366 0.00000 347 9.0609 0.00000 348 9.1711 0.00000 349 9.1908 0.00000 350 9.2077 0.00000 351 9.2548 0.00000 352 9.2638 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9720 2.00000 2 -27.9720 2.00000 3 -27.7506 2.00000 4 -27.7506 2.00000 5 -27.6475 2.00000 6 -27.6475 2.00000 7 -27.6404 2.00000 8 -27.6404 2.00000 9 -23.3717 2.00000 10 -23.3602 2.00000 11 -23.3045 2.00000 12 -23.3002 2.00000 13 -23.1842 2.00000 14 -23.1766 2.00000 15 -23.1228 2.00000 16 -23.1165 2.00000 17 -20.5877 2.00000 18 -20.5852 2.00000 19 -20.2795 2.00000 20 -20.2738 2.00000 21 -19.8718 2.00000 22 -19.8668 2.00000 23 -19.8153 2.00000 24 -19.7938 2.00000 25 -19.7793 2.00000 26 -19.7422 2.00000 27 -19.7316 2.00000 28 -19.7305 2.00000 29 -19.7001 2.00000 30 -19.6639 2.00000 31 -19.6473 2.00000 32 -19.6428 2.00000 33 -19.6103 2.00000 34 -19.6097 2.00000 35 -19.5194 2.00000 36 -19.4429 2.00000 37 -19.3899 2.00000 38 -19.3395 2.00000 39 -19.2188 2.00000 40 -19.1810 2.00000 41 -19.1658 2.00000 42 -19.1498 2.00000 43 -19.1048 2.00000 44 -19.1004 2.00000 45 -19.0938 2.00000 46 -19.0888 2.00000 47 -19.0675 2.00000 48 -19.0526 2.00000 49 -19.0321 2.00000 50 -19.0085 2.00000 51 -18.9987 2.00000 52 -18.9796 2.00000 53 -18.9767 2.00000 54 -18.9537 2.00000 55 -18.9179 2.00000 56 -18.8971 2.00000 57 -18.8934 2.00000 58 -18.8852 2.00000 59 -18.8498 2.00000 60 -18.8318 2.00000 61 -18.7941 2.00000 62 -18.7787 2.00000 63 -13.4529 2.00000 64 -13.4525 2.00000 65 -13.0212 2.00000 66 -13.0190 2.00000 67 -12.9712 2.00000 68 -12.9697 2.00000 69 -12.8410 2.00000 70 -12.8388 2.00000 71 -11.5012 2.00000 72 -11.5002 2.00000 73 -11.4781 2.00000 74 -11.4763 2.00000 75 -11.4492 2.00000 76 -11.4487 2.00000 77 -11.2833 2.00000 78 -11.2803 2.00000 79 -11.2622 2.00000 80 -11.2568 2.00000 81 -11.2530 2.00000 82 -11.2508 2.00000 83 -11.2364 2.00000 84 -11.2347 2.00000 85 -11.1923 2.00000 86 -11.1900 2.00000 87 -11.1599 2.00000 88 -11.1571 2.00000 89 -11.1467 2.00000 90 -11.1454 2.00000 91 -11.1416 2.00000 92 -11.1381 2.00000 93 -11.1274 2.00000 94 -11.1263 2.00000 95 -9.4098 2.00000 96 -9.2382 2.00000 97 -9.1867 2.00000 98 -9.1726 2.00000 99 -8.9847 2.00000 100 -8.9459 2.00000 101 -8.9443 2.00000 102 -8.7829 2.00000 103 -8.3531 2.00000 104 -8.3486 2.00000 105 -8.2442 2.00000 106 -8.2380 2.00000 107 -7.8052 2.00000 108 -7.8010 2.00000 109 -7.7987 2.00000 110 -7.7962 2.00000 111 -7.6652 2.00000 112 -7.6113 2.00000 113 -7.5951 2.00000 114 -7.5921 2.00000 115 -7.5583 2.00000 116 -7.5024 2.00000 117 -7.4876 2.00000 118 -7.4678 2.00000 119 -7.4618 2.00000 120 -7.4030 2.00000 121 -7.3955 2.00000 122 -7.3286 2.00000 123 -7.3103 2.00000 124 -7.2316 2.00000 125 -7.0457 2.00000 126 -7.0258 2.00000 127 -6.8887 2.00000 128 -6.8661 2.00000 129 -6.7488 2.00000 130 -6.7336 2.00000 131 -6.6303 2.00000 132 -6.5904 2.00000 133 -6.5721 2.00000 134 -6.4979 2.00000 135 -6.4962 2.00000 136 -6.4194 2.00000 137 -6.3764 2.00000 138 -6.3597 2.00000 139 -6.3380 2.00000 140 -6.3167 2.00000 141 -6.2873 2.00000 142 -6.1775 2.00000 143 -6.1706 2.00000 144 -6.1457 2.00000 145 -5.9814 2.00000 146 -5.9782 2.00000 147 -5.8068 2.00000 148 -5.7364 2.00000 149 -5.5439 2.00000 150 -5.5432 2.00000 151 -5.4162 2.00000 152 -5.3218 2.00000 153 -5.2930 2.00000 154 -5.2722 2.00000 155 -5.0095 2.00000 156 -4.9284 2.00000 157 -4.8671 2.00000 158 -4.7139 2.00000 159 -4.7017 2.00000 160 -4.6760 2.00000 161 -4.5629 2.00000 162 -4.4999 2.00000 163 -4.4354 2.00000 164 -4.3506 2.00000 165 -4.2741 2.00000 166 -4.2513 2.00000 167 -4.1466 2.00000 168 -4.0742 2.00000 169 -3.9225 2.00000 170 -3.9001 2.00000 171 -3.6613 2.00000 172 -3.5892 2.00000 173 -3.5709 2.00000 174 -3.5707 2.00000 175 -3.5133 2.00000 176 -3.4692 2.00000 177 -3.4544 2.00000 178 -3.4373 2.00000 179 -3.4234 2.00000 180 -3.4000 2.00000 181 -3.2510 2.00000 182 -3.2335 2.00000 183 -3.2216 2.00000 184 -3.2067 2.00000 185 -3.1978 2.00000 186 -3.1858 2.00000 187 -3.1746 2.00000 188 -3.1311 2.00000 189 -3.1251 2.00000 190 -3.1029 2.00000 191 -3.0911 2.00000 192 -3.0312 2.00000 193 -3.0226 2.00000 194 -2.9779 2.00000 195 -2.9616 2.00000 196 -2.9062 2.00000 197 -2.8700 2.00000 198 -2.8629 2.00000 199 -2.8584 2.00000 200 -2.7960 2.00000 201 -2.7314 2.00000 202 -2.7099 2.00000 203 -2.6746 2.00000 204 -2.6671 2.00000 205 -2.6632 2.00000 206 -2.6015 2.00000 207 -2.5725 2.00000 208 -2.5625 2.00000 209 -2.4549 2.00000 210 -2.4360 2.00000 211 -2.4245 2.00000 212 -2.4139 2.00000 213 -2.3340 2.00000 214 -2.3007 2.00000 215 -2.2738 2.00000 216 -2.2595 2.00000 217 -2.2320 2.00000 218 -2.2131 2.00000 219 -2.1075 2.00000 220 -2.0801 2.00000 221 -2.0166 2.00000 222 -1.9729 2.00000 223 -1.8563 2.00000 224 -1.8354 2.00000 225 -1.8268 2.00000 226 -1.8150 2.00000 227 -1.8100 2.00000 228 -1.6953 2.00000 229 -1.6893 2.00000 230 -1.6709 2.00000 231 -1.6613 2.00000 232 -1.6344 2.00000 233 -1.6321 2.00000 234 -1.6031 2.00000 235 -1.5989 2.00000 236 -1.5801 2.00000 237 -1.5285 2.00000 238 -1.4886 2.00000 239 -1.3644 2.00000 240 -1.3618 2.00000 241 -1.3578 2.00000 242 -1.3221 2.00000 243 -1.2575 2.00000 244 -1.2397 2.00000 245 -1.1840 2.00000 246 -1.1563 2.00000 247 -1.1478 2.00000 248 -1.1390 2.00000 249 -1.0954 2.00000 250 -1.0773 2.00000 251 -1.0621 2.00000 252 -1.0543 2.00000 253 -1.0101 2.00000 254 -0.9998 2.00000 255 -0.9890 2.00000 256 -0.9780 2.00000 257 -0.9585 2.00000 258 -0.9363 2.00000 259 -0.9262 2.00000 260 -0.9189 2.00000 261 -0.9040 2.00000 262 -0.8698 2.00000 263 -0.8636 2.00000 264 -0.8434 2.00000 265 -0.8415 2.00000 266 -0.8252 2.00000 267 -0.8009 2.00000 268 -0.8000 2.00000 269 -0.7786 2.00000 270 -0.7721 2.00000 271 -0.7636 2.00000 272 -0.7310 2.00000 273 -0.7034 2.00000 274 -0.6595 2.00000 275 -0.5981 2.00000 276 -0.5662 2.00000 277 -0.5559 2.00000 278 -0.5551 2.00000 279 -0.4952 2.00000 280 -0.4644 2.00000 281 5.0625 0.00000 282 5.2012 0.00000 283 5.9399 0.00000 284 6.0272 0.00000 285 6.0692 0.00000 286 6.1489 0.00000 287 6.5908 0.00000 288 6.6377 0.00000 289 6.7135 0.00000 290 6.8670 0.00000 291 6.9109 0.00000 292 6.9944 0.00000 293 7.0381 0.00000 294 7.0604 0.00000 295 7.2550 0.00000 296 7.2809 0.00000 297 7.2881 0.00000 298 7.4513 0.00000 299 7.4700 0.00000 300 7.4867 0.00000 301 7.5514 0.00000 302 7.5844 0.00000 303 7.6343 0.00000 304 7.7201 0.00000 305 7.7336 0.00000 306 7.7394 0.00000 307 7.8465 0.00000 308 7.8723 0.00000 309 7.9368 0.00000 310 7.9795 0.00000 311 7.9867 0.00000 312 8.0143 0.00000 313 8.0368 0.00000 314 8.0565 0.00000 315 8.0886 0.00000 316 8.1229 0.00000 317 8.1242 0.00000 318 8.1874 0.00000 319 8.2524 0.00000 320 8.2944 0.00000 321 8.3083 0.00000 322 8.3313 0.00000 323 8.4065 0.00000 324 8.4284 0.00000 325 8.5086 0.00000 326 8.5177 0.00000 327 8.5262 0.00000 328 8.5309 0.00000 329 8.5482 0.00000 330 8.6435 0.00000 331 8.6438 0.00000 332 8.6741 0.00000 333 8.6996 0.00000 334 8.7342 0.00000 335 8.8202 0.00000 336 8.8230 0.00000 337 8.8552 0.00000 338 8.8637 0.00000 339 8.9165 0.00000 340 8.9399 0.00000 341 8.9580 0.00000 342 8.9739 0.00000 343 8.9974 0.00000 344 9.0618 0.00000 345 9.0701 0.00000 346 9.0803 0.00000 347 9.1213 0.00000 348 9.1389 0.00000 349 9.1529 0.00000 350 9.1653 0.00000 351 9.2615 0.00000 352 9.2685 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9720 2.00000 2 -27.9720 2.00000 3 -27.7506 2.00000 4 -27.7506 2.00000 5 -27.6475 2.00000 6 -27.6475 2.00000 7 -27.6404 2.00000 8 -27.6404 2.00000 9 -23.3709 2.00000 10 -23.3611 2.00000 11 -23.3056 2.00000 12 -23.2993 2.00000 13 -23.1849 2.00000 14 -23.1760 2.00000 15 -23.1223 2.00000 16 -23.1172 2.00000 17 -20.5879 2.00000 18 -20.5854 2.00000 19 -20.2796 2.00000 20 -20.2739 2.00000 21 -19.8719 2.00000 22 -19.8694 2.00000 23 -19.8075 2.00000 24 -19.7946 2.00000 25 -19.7831 2.00000 26 -19.7442 2.00000 27 -19.7298 2.00000 28 -19.7268 2.00000 29 -19.7079 2.00000 30 -19.6618 2.00000 31 -19.6465 2.00000 32 -19.6455 2.00000 33 -19.6099 2.00000 34 -19.6093 2.00000 35 -19.5173 2.00000 36 -19.4440 2.00000 37 -19.3909 2.00000 38 -19.3380 2.00000 39 -19.2184 2.00000 40 -19.1865 2.00000 41 -19.1680 2.00000 42 -19.1455 2.00000 43 -19.1029 2.00000 44 -19.1002 2.00000 45 -19.0939 2.00000 46 -19.0893 2.00000 47 -19.0665 2.00000 48 -19.0530 2.00000 49 -19.0289 2.00000 50 -19.0155 2.00000 51 -18.9935 2.00000 52 -18.9840 2.00000 53 -18.9773 2.00000 54 -18.9511 2.00000 55 -18.9189 2.00000 56 -18.8964 2.00000 57 -18.8910 2.00000 58 -18.8875 2.00000 59 -18.8493 2.00000 60 -18.8328 2.00000 61 -18.7947 2.00000 62 -18.7784 2.00000 63 -13.4529 2.00000 64 -13.4525 2.00000 65 -13.0207 2.00000 66 -13.0195 2.00000 67 -12.9707 2.00000 68 -12.9701 2.00000 69 -12.8399 2.00000 70 -12.8396 2.00000 71 -11.5011 2.00000 72 -11.5006 2.00000 73 -11.4777 2.00000 74 -11.4767 2.00000 75 -11.4491 2.00000 76 -11.4487 2.00000 77 -11.2818 2.00000 78 -11.2818 2.00000 79 -11.2617 2.00000 80 -11.2610 2.00000 81 -11.2496 2.00000 82 -11.2495 2.00000 83 -11.2366 2.00000 84 -11.2363 2.00000 85 -11.1911 2.00000 86 -11.1910 2.00000 87 -11.1588 2.00000 88 -11.1586 2.00000 89 -11.1462 2.00000 90 -11.1459 2.00000 91 -11.1400 2.00000 92 -11.1399 2.00000 93 -11.1268 2.00000 94 -11.1266 2.00000 95 -9.4140 2.00000 96 -9.2135 2.00000 97 -9.1923 2.00000 98 -9.1745 2.00000 99 -8.9753 2.00000 100 -8.9719 2.00000 101 -8.9489 2.00000 102 -8.7745 2.00000 103 -8.3536 2.00000 104 -8.3494 2.00000 105 -8.2436 2.00000 106 -8.2358 2.00000 107 -7.8130 2.00000 108 -7.7992 2.00000 109 -7.7954 2.00000 110 -7.7898 2.00000 111 -7.6571 2.00000 112 -7.6415 2.00000 113 -7.6054 2.00000 114 -7.5602 2.00000 115 -7.5440 2.00000 116 -7.5195 2.00000 117 -7.4874 2.00000 118 -7.4847 2.00000 119 -7.4257 2.00000 120 -7.4244 2.00000 121 -7.3875 2.00000 122 -7.3275 2.00000 123 -7.3220 2.00000 124 -7.2205 2.00000 125 -7.0921 2.00000 126 -7.0099 2.00000 127 -6.8849 2.00000 128 -6.8718 2.00000 129 -6.7100 2.00000 130 -6.6899 2.00000 131 -6.6579 2.00000 132 -6.6506 2.00000 133 -6.5224 2.00000 134 -6.5218 2.00000 135 -6.5043 2.00000 136 -6.4288 2.00000 137 -6.3660 2.00000 138 -6.3564 2.00000 139 -6.3537 2.00000 140 -6.3103 2.00000 141 -6.2519 2.00000 142 -6.1768 2.00000 143 -6.1733 2.00000 144 -6.1687 2.00000 145 -5.9962 2.00000 146 -5.9622 2.00000 147 -5.7863 2.00000 148 -5.7561 2.00000 149 -5.5428 2.00000 150 -5.5210 2.00000 151 -5.4172 2.00000 152 -5.3216 2.00000 153 -5.3087 2.00000 154 -5.2837 2.00000 155 -4.9741 2.00000 156 -4.9725 2.00000 157 -4.8352 2.00000 158 -4.7466 2.00000 159 -4.7076 2.00000 160 -4.6378 2.00000 161 -4.5582 2.00000 162 -4.4955 2.00000 163 -4.4633 2.00000 164 -4.3512 2.00000 165 -4.2723 2.00000 166 -4.2636 2.00000 167 -4.1464 2.00000 168 -4.0771 2.00000 169 -3.9126 2.00000 170 -3.9015 2.00000 171 -3.6647 2.00000 172 -3.6113 2.00000 173 -3.5931 2.00000 174 -3.5140 2.00000 175 -3.5014 2.00000 176 -3.4993 2.00000 177 -3.4451 2.00000 178 -3.4346 2.00000 179 -3.4281 2.00000 180 -3.4034 2.00000 181 -3.2603 2.00000 182 -3.2221 2.00000 183 -3.2187 2.00000 184 -3.2047 2.00000 185 -3.1810 2.00000 186 -3.1755 2.00000 187 -3.1583 2.00000 188 -3.1345 2.00000 189 -3.1315 2.00000 190 -3.1135 2.00000 191 -3.1045 2.00000 192 -3.0561 2.00000 193 -3.0504 2.00000 194 -2.9330 2.00000 195 -2.9205 2.00000 196 -2.9201 2.00000 197 -2.8821 2.00000 198 -2.8445 2.00000 199 -2.8210 2.00000 200 -2.7996 2.00000 201 -2.7350 2.00000 202 -2.7308 2.00000 203 -2.7091 2.00000 204 -2.6903 2.00000 205 -2.6364 2.00000 206 -2.6272 2.00000 207 -2.5830 2.00000 208 -2.5733 2.00000 209 -2.4330 2.00000 210 -2.4158 2.00000 211 -2.4081 2.00000 212 -2.3675 2.00000 213 -2.3362 2.00000 214 -2.3291 2.00000 215 -2.2795 2.00000 216 -2.2546 2.00000 217 -2.2407 2.00000 218 -2.2388 2.00000 219 -2.1065 2.00000 220 -2.0843 2.00000 221 -2.0143 2.00000 222 -1.9706 2.00000 223 -1.8521 2.00000 224 -1.8458 2.00000 225 -1.8327 2.00000 226 -1.8304 2.00000 227 -1.8031 2.00000 228 -1.7096 2.00000 229 -1.6857 2.00000 230 -1.6656 2.00000 231 -1.6539 2.00000 232 -1.6328 2.00000 233 -1.6195 2.00000 234 -1.6044 2.00000 235 -1.6012 2.00000 236 -1.5583 2.00000 237 -1.5210 2.00000 238 -1.5165 2.00000 239 -1.3736 2.00000 240 -1.3537 2.00000 241 -1.3460 2.00000 242 -1.3389 2.00000 243 -1.2560 2.00000 244 -1.2490 2.00000 245 -1.2164 2.00000 246 -1.1598 2.00000 247 -1.1241 2.00000 248 -1.1075 2.00000 249 -1.0877 2.00000 250 -1.0840 2.00000 251 -1.0651 2.00000 252 -1.0557 2.00000 253 -1.0211 2.00000 254 -1.0153 2.00000 255 -0.9797 2.00000 256 -0.9638 2.00000 257 -0.9598 2.00000 258 -0.9371 2.00000 259 -0.9178 2.00000 260 -0.9061 2.00000 261 -0.8865 2.00000 262 -0.8826 2.00000 263 -0.8568 2.00000 264 -0.8512 2.00000 265 -0.8455 2.00000 266 -0.8309 2.00000 267 -0.7985 2.00000 268 -0.7880 2.00000 269 -0.7850 2.00000 270 -0.7621 2.00000 271 -0.7563 2.00000 272 -0.7496 2.00000 273 -0.6957 2.00000 274 -0.6884 2.00000 275 -0.6222 2.00000 276 -0.5698 2.00000 277 -0.5533 2.00000 278 -0.5167 2.00000 279 -0.4942 2.00000 280 -0.4833 2.00000 281 5.2010 0.00000 282 5.3558 0.00000 283 5.6415 0.00000 284 5.6980 0.00000 285 6.2747 0.00000 286 6.3260 0.00000 287 6.4009 0.00000 288 6.4875 0.00000 289 6.7523 0.00000 290 6.8334 0.00000 291 6.8968 0.00000 292 7.0855 0.00000 293 7.1324 0.00000 294 7.2321 0.00000 295 7.2453 0.00000 296 7.3126 0.00000 297 7.3179 0.00000 298 7.4034 0.00000 299 7.4348 0.00000 300 7.5419 0.00000 301 7.5477 0.00000 302 7.5568 0.00000 303 7.6451 0.00000 304 7.7572 0.00000 305 7.7801 0.00000 306 7.8086 0.00000 307 7.8266 0.00000 308 7.9137 0.00000 309 7.9334 0.00000 310 7.9591 0.00000 311 7.9853 0.00000 312 8.0290 0.00000 313 8.0405 0.00000 314 8.0640 0.00000 315 8.0957 0.00000 316 8.1135 0.00000 317 8.1387 0.00000 318 8.1735 0.00000 319 8.2030 0.00000 320 8.2299 0.00000 321 8.2756 0.00000 322 8.2992 0.00000 323 8.3484 0.00000 324 8.4455 0.00000 325 8.4514 0.00000 326 8.4597 0.00000 327 8.4939 0.00000 328 8.5528 0.00000 329 8.5988 0.00000 330 8.6164 0.00000 331 8.6607 0.00000 332 8.6793 0.00000 333 8.7286 0.00000 334 8.7534 0.00000 335 8.7946 0.00000 336 8.7951 0.00000 337 8.8087 0.00000 338 8.8435 0.00000 339 8.8834 0.00000 340 8.8925 0.00000 341 8.9816 0.00000 342 9.0113 0.00000 343 9.0307 0.00000 344 9.0431 0.00000 345 9.0643 0.00000 346 9.0996 0.00000 347 9.1277 0.00000 348 9.1556 0.00000 349 9.1911 0.00000 350 9.2166 0.00000 351 9.2744 0.00000 352 9.3046 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9720 2.00000 2 -27.9720 2.00000 3 -27.7506 2.00000 4 -27.7506 2.00000 5 -27.6475 2.00000 6 -27.6475 2.00000 7 -27.6404 2.00000 8 -27.6404 2.00000 9 -23.3700 2.00000 10 -23.3620 2.00000 11 -23.3065 2.00000 12 -23.2984 2.00000 13 -23.1855 2.00000 14 -23.1754 2.00000 15 -23.1217 2.00000 16 -23.1179 2.00000 17 -20.5879 2.00000 18 -20.5853 2.00000 19 -20.2795 2.00000 20 -20.2740 2.00000 21 -19.8739 2.00000 22 -19.8691 2.00000 23 -19.7955 2.00000 24 -19.7937 2.00000 25 -19.7923 2.00000 26 -19.7396 2.00000 27 -19.7326 2.00000 28 -19.7322 2.00000 29 -19.7111 2.00000 30 -19.6542 2.00000 31 -19.6533 2.00000 32 -19.6401 2.00000 33 -19.6098 2.00000 34 -19.6091 2.00000 35 -19.5187 2.00000 36 -19.4457 2.00000 37 -19.3914 2.00000 38 -19.3354 2.00000 39 -19.2176 2.00000 40 -19.1905 2.00000 41 -19.1722 2.00000 42 -19.1412 2.00000 43 -19.1018 2.00000 44 -19.0997 2.00000 45 -19.0924 2.00000 46 -19.0877 2.00000 47 -19.0658 2.00000 48 -19.0570 2.00000 49 -19.0262 2.00000 50 -19.0120 2.00000 51 -19.0004 2.00000 52 -18.9816 2.00000 53 -18.9782 2.00000 54 -18.9512 2.00000 55 -18.9204 2.00000 56 -18.8966 2.00000 57 -18.8888 2.00000 58 -18.8880 2.00000 59 -18.8482 2.00000 60 -18.8338 2.00000 61 -18.7952 2.00000 62 -18.7781 2.00000 63 -13.4533 2.00000 64 -13.4521 2.00000 65 -13.0203 2.00000 66 -13.0200 2.00000 67 -12.9704 2.00000 68 -12.9702 2.00000 69 -12.8411 2.00000 70 -12.8384 2.00000 71 -11.5010 2.00000 72 -11.5008 2.00000 73 -11.4791 2.00000 74 -11.4753 2.00000 75 -11.4490 2.00000 76 -11.4489 2.00000 77 -11.2832 2.00000 78 -11.2803 2.00000 79 -11.2615 2.00000 80 -11.2580 2.00000 81 -11.2538 2.00000 82 -11.2505 2.00000 83 -11.2371 2.00000 84 -11.2341 2.00000 85 -11.1918 2.00000 86 -11.1912 2.00000 87 -11.1602 2.00000 88 -11.1568 2.00000 89 -11.1480 2.00000 90 -11.1445 2.00000 91 -11.1421 2.00000 92 -11.1375 2.00000 93 -11.1275 2.00000 94 -11.1259 2.00000 95 -9.4173 2.00000 96 -9.2046 2.00000 97 -9.1736 2.00000 98 -9.1710 2.00000 99 -9.0335 2.00000 100 -8.9613 2.00000 101 -8.9345 2.00000 102 -8.7673 2.00000 103 -8.3553 2.00000 104 -8.3515 2.00000 105 -8.2425 2.00000 106 -8.2339 2.00000 107 -7.8157 2.00000 108 -7.8042 2.00000 109 -7.7890 2.00000 110 -7.7728 2.00000 111 -7.6648 2.00000 112 -7.6463 2.00000 113 -7.5945 2.00000 114 -7.5701 2.00000 115 -7.5529 2.00000 116 -7.5237 2.00000 117 -7.5118 2.00000 118 -7.4421 2.00000 119 -7.4249 2.00000 120 -7.4212 2.00000 121 -7.3925 2.00000 122 -7.3611 2.00000 123 -7.3173 2.00000 124 -7.2248 2.00000 125 -7.0747 2.00000 126 -6.9973 2.00000 127 -6.8505 2.00000 128 -6.8472 2.00000 129 -6.7673 2.00000 130 -6.7406 2.00000 131 -6.6637 2.00000 132 -6.5887 2.00000 133 -6.5631 2.00000 134 -6.5314 2.00000 135 -6.4855 2.00000 136 -6.4278 2.00000 137 -6.3706 2.00000 138 -6.3464 2.00000 139 -6.3373 2.00000 140 -6.3091 2.00000 141 -6.2442 2.00000 142 -6.2140 2.00000 143 -6.1691 2.00000 144 -6.1475 2.00000 145 -6.0162 2.00000 146 -5.9373 2.00000 147 -5.7777 2.00000 148 -5.7717 2.00000 149 -5.5403 2.00000 150 -5.5009 2.00000 151 -5.4178 2.00000 152 -5.3482 2.00000 153 -5.3219 2.00000 154 -5.2578 2.00000 155 -5.0019 2.00000 156 -4.9531 2.00000 157 -4.8052 2.00000 158 -4.8004 2.00000 159 -4.6933 2.00000 160 -4.6109 2.00000 161 -4.5504 2.00000 162 -4.5085 2.00000 163 -4.4711 2.00000 164 -4.3666 2.00000 165 -4.2920 2.00000 166 -4.2433 2.00000 167 -4.1593 2.00000 168 -4.0683 2.00000 169 -3.9050 2.00000 170 -3.8975 2.00000 171 -3.6673 2.00000 172 -3.6525 2.00000 173 -3.5556 2.00000 174 -3.5061 2.00000 175 -3.4999 2.00000 176 -3.4967 2.00000 177 -3.4573 2.00000 178 -3.4365 2.00000 179 -3.4327 2.00000 180 -3.4120 2.00000 181 -3.2284 2.00000 182 -3.2219 2.00000 183 -3.2136 2.00000 184 -3.2105 2.00000 185 -3.1850 2.00000 186 -3.1811 2.00000 187 -3.1378 2.00000 188 -3.1191 2.00000 189 -3.1149 2.00000 190 -3.1011 2.00000 191 -3.0763 2.00000 192 -3.0518 2.00000 193 -3.0407 2.00000 194 -3.0198 2.00000 195 -2.9845 2.00000 196 -2.9065 2.00000 197 -2.8810 2.00000 198 -2.8395 2.00000 199 -2.8003 2.00000 200 -2.7929 2.00000 201 -2.7216 2.00000 202 -2.7152 2.00000 203 -2.6980 2.00000 204 -2.6848 2.00000 205 -2.6689 2.00000 206 -2.5893 2.00000 207 -2.5857 2.00000 208 -2.5697 2.00000 209 -2.4649 2.00000 210 -2.4298 2.00000 211 -2.4137 2.00000 212 -2.3761 2.00000 213 -2.3564 2.00000 214 -2.3001 2.00000 215 -2.2727 2.00000 216 -2.2506 2.00000 217 -2.2487 2.00000 218 -2.2299 2.00000 219 -2.1034 2.00000 220 -2.0843 2.00000 221 -2.0254 2.00000 222 -1.9742 2.00000 223 -1.8631 2.00000 224 -1.8458 2.00000 225 -1.8424 2.00000 226 -1.8308 2.00000 227 -1.7976 2.00000 228 -1.7055 2.00000 229 -1.6938 2.00000 230 -1.6558 2.00000 231 -1.6495 2.00000 232 -1.6367 2.00000 233 -1.6008 2.00000 234 -1.6007 2.00000 235 -1.5998 2.00000 236 -1.5629 2.00000 237 -1.5343 2.00000 238 -1.5000 2.00000 239 -1.3787 2.00000 240 -1.3599 2.00000 241 -1.3509 2.00000 242 -1.3454 2.00000 243 -1.2826 2.00000 244 -1.2718 2.00000 245 -1.1891 2.00000 246 -1.1568 2.00000 247 -1.1116 2.00000 248 -1.1095 2.00000 249 -1.0899 2.00000 250 -1.0589 2.00000 251 -1.0563 2.00000 252 -1.0540 2.00000 253 -1.0310 2.00000 254 -1.0084 2.00000 255 -0.9808 2.00000 256 -0.9630 2.00000 257 -0.9569 2.00000 258 -0.9399 2.00000 259 -0.9152 2.00000 260 -0.9025 2.00000 261 -0.8864 2.00000 262 -0.8637 2.00000 263 -0.8608 2.00000 264 -0.8602 2.00000 265 -0.8486 2.00000 266 -0.8239 2.00000 267 -0.8181 2.00000 268 -0.8139 2.00000 269 -0.7861 2.00000 270 -0.7606 2.00000 271 -0.7434 2.00000 272 -0.7400 2.00000 273 -0.6914 2.00000 274 -0.6876 2.00000 275 -0.6374 2.00000 276 -0.5867 2.00000 277 -0.5448 2.00000 278 -0.5253 2.00000 279 -0.4791 2.00000 280 -0.4779 2.00000 281 5.2852 0.00000 282 5.3915 0.00000 283 5.7054 0.00000 284 5.8112 0.00000 285 5.8833 0.00000 286 6.1155 0.00000 287 6.4327 0.00000 288 6.5893 0.00000 289 6.6457 0.00000 290 6.7940 0.00000 291 7.0753 0.00000 292 7.0965 0.00000 293 7.1725 0.00000 294 7.2489 0.00000 295 7.2545 0.00000 296 7.2662 0.00000 297 7.3922 0.00000 298 7.4350 0.00000 299 7.4606 0.00000 300 7.4871 0.00000 301 7.6075 0.00000 302 7.6944 0.00000 303 7.7455 0.00000 304 7.7516 0.00000 305 7.7528 0.00000 306 7.8202 0.00000 307 7.8494 0.00000 308 7.8813 0.00000 309 7.9067 0.00000 310 7.9695 0.00000 311 7.9895 0.00000 312 8.0470 0.00000 313 8.0536 0.00000 314 8.0706 0.00000 315 8.0786 0.00000 316 8.1460 0.00000 317 8.1496 0.00000 318 8.1634 0.00000 319 8.2060 0.00000 320 8.2142 0.00000 321 8.2145 0.00000 322 8.2597 0.00000 323 8.2869 0.00000 324 8.3014 0.00000 325 8.4461 0.00000 326 8.5150 0.00000 327 8.5193 0.00000 328 8.6083 0.00000 329 8.6165 0.00000 330 8.6270 0.00000 331 8.6781 0.00000 332 8.6796 0.00000 333 8.7092 0.00000 334 8.7181 0.00000 335 8.7544 0.00000 336 8.7671 0.00000 337 8.7739 0.00000 338 8.7788 0.00000 339 8.8339 0.00000 340 8.9670 0.00000 341 8.9809 0.00000 342 8.9884 0.00000 343 9.0461 0.00000 344 9.0752 0.00000 345 9.1093 0.00000 346 9.1300 0.00000 347 9.1314 0.00000 348 9.1742 0.00000 349 9.1935 0.00000 350 9.2236 0.00000 351 9.2761 0.00000 352 9.3731 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.156 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.156 -2.164 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.722 0.000 -0.000 -16.476 0.000 -0.000 -0.000 -0.001 0.000 -16.724 0.002 0.000 -16.479 0.002 -0.002 -0.003 -0.000 0.002 -16.723 -0.000 0.002 -16.478 0.000 0.000 -16.476 0.000 -0.000 -16.227 0.000 -0.000 -0.000 -0.001 0.000 -16.479 0.002 0.000 -16.230 0.002 -0.002 -0.003 -0.000 0.002 -16.478 -0.000 0.002 -16.228 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.002 0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.050 0.000 0.010 0.050 0.000 0.000 0.001 -0.001 0.000 -0.006 0.228 0.000 0.064 0.075 0.000 -0.057 -0.047 0.000 0.000 0.002 0.001 -0.001 0.000 0.000 3.404 0.000 0.000 -1.377 0.000 0.000 0.045 0.009 0.000 0.000 0.000 -0.010 0.064 0.000 3.326 0.061 0.000 -1.330 -0.043 0.000 0.000 0.030 -0.009 -0.010 -0.050 0.075 0.000 0.061 3.312 0.000 -0.043 -1.303 0.000 0.000 -0.029 -0.017 0.004 0.000 0.000 -1.377 0.000 0.000 1.362 0.000 0.000 -0.034 -0.008 0.000 0.000 0.000 0.010 -0.057 0.000 -1.330 -0.043 0.000 1.344 0.025 0.000 0.000 -0.025 0.013 0.009 0.050 -0.047 0.000 -0.043 -1.303 0.000 0.025 1.305 0.000 0.000 0.023 0.016 0.000 0.000 0.000 0.045 0.000 0.000 -0.034 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.030 -0.029 0.000 -0.025 0.023 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.009 -0.017 0.000 0.013 0.016 0.000 0.000 0.002 0.003 -0.000 0.000 -0.001 0.000 -0.010 0.004 0.000 0.009 0.000 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2964337 Edisp (eV): -12.30645 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1148.54763 1148.54763 1148.54763 Ewald -5189.56292 -7793.35418 -7943.29433 -0.00000 0.00000 316.59143 Hartree 5836.73054 4122.94803 4150.17186 -0.00002 0.00002 285.05885 E(xc) -2508.38289 -2513.85829 -2513.66037 0.00016 0.00001 0.58808 Local -8859.12900 -4757.84458 -4613.96386 0.00185 0.00001 -617.33252 n-local -687.71174 -693.99254 -697.49404 -0.01374 -0.00050 -1.30180 augment 153.91038 167.04291 164.53523 -0.00161 -0.00022 1.88434 Kinetic 10117.90547 10334.58100 10318.68037 0.06052 0.00531 14.87336 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.03864 -13.24259 -13.98767 -0.00000 0.00000 0.26684 ------------------------------------------------------------------------------------- Total -0.73115 0.82739 -0.46518 0.00000 0.00000 0.62857 in kB -0.77919 0.88175 -0.49575 0.00000 0.00000 0.66987 external pressure = -0.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1503.41 direct lattice vectors reciprocal lattice vectors 19.489898618 0.000000000 -0.066185512 0.051324026 -0.061023736 0.004533594 9.744949309 8.193533090 -0.033092756 0.000000000 0.122047472 0.000000000 -0.831854812 0.000000000 9.417283398 0.000360710 0.000000000 0.106219598 length of vectors 19.490010997 12.731815136 9.453952032 0.079866172 0.122047472 0.106220211 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.143E+03 0.713E-05 0.550E+02 0.142E+03 0.268E-10 -.553E+02 0.119E+01 0.000E+00 0.297E+00 0.565E-02 0.372E-06 0.182E-02 0.143E+03 -.713E-05 -.550E+02 -.142E+03 -.277E-10 0.553E+02 -.119E+01 0.000E+00 -.297E+00 -.565E-02 -.372E-06 -.182E-02 -.146E+03 -.312E-05 0.691E+02 0.145E+03 -.828E-12 -.691E+02 0.111E+01 0.000E+00 -.633E-01 -.621E-02 -.405E-06 -.412E-02 0.146E+03 0.312E-05 -.691E+02 -.145E+03 0.688E-12 0.691E+02 -.111E+01 0.000E+00 0.633E-01 0.621E-02 0.405E-06 0.412E-02 -.342E+02 -.784E+02 -.685E+02 0.336E+02 0.777E+02 0.688E+02 0.558E+00 0.675E+00 -.201E+00 0.108E-02 -.260E-02 -.248E-02 0.342E+02 -.784E+02 0.685E+02 -.336E+02 0.777E+02 -.688E+02 -.558E+00 0.675E+00 0.201E+00 -.108E-02 -.260E-02 0.248E-02 0.342E+02 0.784E+02 0.685E+02 -.336E+02 -.777E+02 -.688E+02 -.558E+00 -.675E+00 0.201E+00 -.108E-02 0.260E-02 0.248E-02 -.342E+02 0.784E+02 -.685E+02 0.336E+02 -.777E+02 0.688E+02 0.558E+00 -.675E+00 -.201E+00 0.108E-02 0.260E-02 -.248E-02 -.115E-12 -.134E-13 -.285E-11 0.560E-12 0.981E-12 -.152E-11 0.000E+00 0.000E+00 0.165E-23 0.339E-12 0.276E-12 0.801E-12 -.576E-14 0.588E-13 0.199E-13 -.372E-14 -.134E-12 0.156E-12 -.116E-23 0.000E+00 0.103E-24 0.508E-12 0.483E-12 -.250E-13 -.272E-13 -.400E-13 -.127E-13 -.128E-11 0.679E-12 0.685E-13 0.388E-25 0.000E+00 -.310E-24 -.503E-12 -.424E-12 0.475E-12 -.680E-12 -.354E-12 0.210E-11 -.518E-12 -.268E-12 -.656E-12 -.103E-23 0.000E+00 0.000E+00 -.302E-12 0.405E-13 -.494E-12 0.261E+01 0.254E+01 -.648E+00 -.262E+01 -.228E+01 0.374E+00 0.100E-01 -.279E+00 0.191E+00 -.166E-03 -.182E-02 0.124E-02 -.261E+01 0.254E+01 0.648E+00 0.262E+01 -.228E+01 -.374E+00 -.100E-01 -.279E+00 -.191E+00 0.165E-03 -.182E-02 -.124E-02 -.261E+01 -.254E+01 0.648E+00 0.262E+01 0.228E+01 -.374E+00 -.100E-01 0.279E+00 -.191E+00 0.166E-03 0.182E-02 -.124E-02 0.261E+01 -.254E+01 -.648E+00 -.262E+01 0.228E+01 0.374E+00 0.100E-01 0.279E+00 0.191E+00 -.165E-03 0.182E-02 0.124E-02 -.512E+02 0.366E+01 -.395E+01 0.501E+02 -.522E+01 0.344E+01 0.122E+01 0.159E+01 0.535E+00 -.726E-03 -.499E-02 -.574E-03 0.512E+02 0.366E+01 0.395E+01 -.501E+02 -.522E+01 -.344E+01 -.122E+01 0.159E+01 -.535E+00 0.726E-03 -.499E-02 0.575E-03 0.512E+02 -.366E+01 0.395E+01 -.501E+02 0.522E+01 -.344E+01 -.122E+01 -.159E+01 -.535E+00 0.726E-03 0.499E-02 0.574E-03 -.512E+02 -.366E+01 -.395E+01 0.501E+02 0.522E+01 0.344E+01 0.122E+01 -.159E+01 0.535E+00 -.726E-03 0.499E-02 -.575E-03 0.544E+02 -.514E+00 0.430E+01 -.568E+02 0.175E+01 -.351E+01 0.229E+01 -.126E+01 -.822E+00 0.137E-02 -.282E-02 0.596E-03 -.544E+02 -.514E+00 -.430E+01 0.568E+02 0.175E+01 0.351E+01 -.229E+01 -.126E+01 0.822E+00 -.137E-02 -.282E-02 -.596E-03 -.544E+02 0.514E+00 -.430E+01 0.568E+02 -.175E+01 0.351E+01 -.229E+01 0.126E+01 0.822E+00 -.137E-02 0.282E-02 -.596E-03 0.544E+02 0.514E+00 0.430E+01 -.568E+02 -.175E+01 -.351E+01 0.229E+01 0.126E+01 -.822E+00 0.137E-02 0.282E-02 0.596E-03 0.258E-01 -.165E-05 -.525E+02 -.300E+00 -.918E-11 0.527E+02 0.335E+00 0.000E+00 -.205E+00 -.444E-02 -.203E-06 0.248E-02 -.258E-01 0.165E-05 0.525E+02 0.300E+00 0.779E-11 -.527E+02 -.335E+00 0.000E+00 0.205E+00 0.444E-02 0.203E-06 -.248E-02 0.466E+01 0.240E-05 0.680E+02 -.478E+01 -.438E-11 -.685E+02 0.157E+00 0.000E+00 0.487E+00 -.458E-02 -.117E-06 -.186E-02 -.466E+01 -.240E-05 -.680E+02 0.478E+01 0.409E-11 0.685E+02 -.157E+00 0.000E+00 -.487E+00 0.458E-02 0.117E-06 0.186E-02 0.975E+01 -.764E+02 0.378E+02 -.992E+01 0.766E+02 -.381E+02 0.267E+00 -.136E+00 0.276E+00 0.291E-02 -.165E-02 0.203E-02 -.975E+01 -.764E+02 -.378E+02 0.992E+01 0.766E+02 0.381E+02 -.267E+00 -.136E+00 -.276E+00 -.291E-02 -.165E-02 -.203E-02 -.975E+01 0.764E+02 -.378E+02 0.992E+01 -.766E+02 0.381E+02 -.267E+00 0.136E+00 -.276E+00 -.291E-02 0.165E-02 -.203E-02 0.975E+01 0.764E+02 0.378E+02 -.992E+01 -.766E+02 -.381E+02 0.267E+00 0.136E+00 0.276E+00 0.291E-02 0.165E-02 0.203E-02 0.161E+02 -.199E+03 0.117E+03 -.266E+02 0.233E+03 -.139E+03 0.105E+02 -.340E+02 0.225E+02 -.882E-03 -.381E-02 -.248E-02 -.161E+02 -.199E+03 -.117E+03 0.266E+02 0.233E+03 0.139E+03 -.105E+02 -.340E+02 -.225E+02 0.881E-03 -.381E-02 0.248E-02 -.161E+02 0.199E+03 -.117E+03 0.266E+02 -.233E+03 0.139E+03 -.105E+02 0.340E+02 -.225E+02 0.882E-03 0.381E-02 0.248E-02 0.161E+02 0.199E+03 0.117E+03 -.266E+02 -.233E+03 -.139E+03 0.105E+02 0.340E+02 0.225E+02 -.881E-03 0.381E-02 -.248E-02 0.119E+02 0.208E+03 0.116E+03 -.206E+02 -.243E+03 -.141E+03 0.881E+01 0.348E+02 0.247E+02 -.217E-02 -.672E-02 0.236E-02 -.119E+02 0.208E+03 -.116E+03 0.206E+02 -.243E+03 0.141E+03 -.881E+01 0.348E+02 -.247E+02 0.217E-02 -.672E-02 -.236E-02 -.119E+02 -.208E+03 -.116E+03 0.206E+02 0.243E+03 0.141E+03 -.881E+01 -.348E+02 -.247E+02 0.217E-02 0.672E-02 -.236E-02 0.119E+02 -.208E+03 0.116E+03 -.206E+02 0.243E+03 -.141E+03 0.881E+01 -.348E+02 0.247E+02 -.217E-02 0.672E-02 0.236E-02 0.299E+02 0.294E+02 -.221E+03 -.427E+02 -.330E+02 0.261E+03 0.128E+02 0.364E+01 -.397E+02 0.525E-04 -.681E-02 -.152E-02 -.299E+02 0.294E+02 0.221E+03 0.427E+02 -.330E+02 -.261E+03 -.128E+02 0.364E+01 0.397E+02 -.528E-04 -.681E-02 0.152E-02 -.299E+02 -.294E+02 0.221E+03 0.427E+02 0.330E+02 -.261E+03 -.128E+02 -.364E+01 0.397E+02 -.525E-04 0.681E-02 0.152E-02 0.299E+02 -.294E+02 -.221E+03 -.427E+02 0.330E+02 0.261E+03 0.128E+02 -.364E+01 -.397E+02 0.528E-04 0.681E-02 -.152E-02 -.114E+02 -.200E+03 0.895E+02 0.429E+01 0.235E+03 -.106E+03 0.720E+01 -.360E+02 0.161E+02 0.102E-02 -.367E-02 0.252E-03 0.114E+02 -.200E+03 -.895E+02 -.429E+01 0.235E+03 0.106E+03 -.720E+01 -.360E+02 -.161E+02 -.102E-02 -.367E-02 -.252E-03 0.114E+02 0.200E+03 -.895E+02 -.429E+01 -.235E+03 0.106E+03 -.720E+01 0.360E+02 -.161E+02 -.102E-02 0.367E-02 -.252E-03 -.114E+02 0.200E+03 0.895E+02 0.429E+01 -.235E+03 -.106E+03 0.720E+01 0.360E+02 0.161E+02 0.102E-02 0.367E-02 0.252E-03 0.802E+01 0.198E+03 0.958E+02 -.172E+02 -.232E+03 -.112E+03 0.925E+01 0.337E+02 0.158E+02 -.189E-02 -.944E-03 -.167E-02 -.802E+01 0.198E+03 -.958E+02 0.172E+02 -.232E+03 0.112E+03 -.925E+01 0.337E+02 -.158E+02 0.189E-02 -.944E-03 0.167E-02 -.802E+01 -.198E+03 -.958E+02 0.172E+02 0.232E+03 0.112E+03 -.925E+01 -.337E+02 -.158E+02 0.189E-02 0.944E-03 0.167E-02 0.802E+01 -.198E+03 0.958E+02 -.172E+02 0.232E+03 -.112E+03 0.925E+01 -.337E+02 0.158E+02 -.189E-02 0.944E-03 -.167E-02 0.199E+02 -.285E+02 -.208E+03 -.322E+02 0.333E+02 0.245E+03 0.123E+02 -.477E+01 -.373E+02 -.238E-02 -.779E-03 0.130E-02 -.199E+02 -.285E+02 0.208E+03 0.322E+02 0.333E+02 -.245E+03 -.123E+02 -.477E+01 0.373E+02 0.238E-02 -.779E-03 -.130E-02 -.199E+02 0.285E+02 0.208E+03 0.322E+02 -.333E+02 -.245E+03 -.123E+02 0.477E+01 0.373E+02 0.238E-02 0.779E-03 -.130E-02 0.199E+02 0.285E+02 -.208E+03 -.322E+02 -.333E+02 0.245E+03 0.123E+02 0.477E+01 -.373E+02 -.238E-02 0.779E-03 0.130E-02 -.244E+03 -.427E+02 -.104E+02 0.284E+03 0.488E+02 0.143E+02 -.401E+02 -.614E+01 -.386E+01 0.568E-03 -.219E-02 0.348E-03 0.244E+03 -.427E+02 0.104E+02 -.284E+03 0.488E+02 -.143E+02 0.401E+02 -.614E+01 0.386E+01 -.568E-03 -.219E-02 -.348E-03 0.244E+03 0.427E+02 0.104E+02 -.284E+03 -.488E+02 -.143E+02 0.401E+02 0.614E+01 0.386E+01 -.568E-03 0.219E-02 -.348E-03 -.244E+03 0.427E+02 -.104E+02 0.284E+03 -.488E+02 0.143E+02 -.401E+02 0.614E+01 -.386E+01 0.568E-03 0.219E-02 0.348E-03 -.279E+03 0.170E+02 0.532E+01 0.326E+03 -.184E+02 -.446E+01 -.468E+02 0.142E+01 -.881E+00 -.286E-02 -.134E-02 -.781E-03 0.279E+03 0.170E+02 -.532E+01 -.326E+03 -.184E+02 0.446E+01 0.468E+02 0.142E+01 0.881E+00 0.286E-02 -.134E-02 0.781E-03 0.279E+03 -.170E+02 -.532E+01 -.326E+03 0.184E+02 0.446E+01 0.468E+02 -.142E+01 0.881E+00 0.286E-02 0.134E-02 0.781E-03 -.279E+03 -.170E+02 0.532E+01 0.326E+03 0.184E+02 -.446E+01 -.468E+02 -.142E+01 -.881E+00 -.286E-02 0.134E-02 -.781E-03 -.618E+01 0.624E-05 -.981E+02 -.121E+02 0.110E-11 0.655E+02 0.185E+02 0.000E+00 0.326E+02 -.271E-02 -.141E-06 0.761E-02 0.618E+01 -.624E-05 0.981E+02 0.121E+02 -.208E-11 -.655E+02 -.185E+02 0.000E+00 -.326E+02 0.271E-02 0.141E-06 -.761E-02 0.578E+01 0.921E-05 -.101E+03 -.814E+01 0.141E-10 0.666E+02 0.236E+01 0.000E+00 0.340E+02 0.543E-02 -.154E-06 -.578E-02 -.578E+01 -.921E-05 0.101E+03 0.814E+01 -.912E-11 -.666E+02 -.236E+01 0.000E+00 -.340E+02 -.543E-02 0.154E-06 0.578E-02 0.284E+02 0.525E+02 -.337E+01 -.335E+02 -.176E+02 -.379E+01 0.503E+01 -.347E+02 0.708E+01 -.483E-02 -.193E-02 -.308E-02 -.284E+02 0.525E+02 0.337E+01 0.335E+02 -.176E+02 0.379E+01 -.503E+01 -.347E+02 -.708E+01 0.483E-02 -.193E-02 0.308E-02 -.284E+02 -.525E+02 0.337E+01 0.335E+02 0.176E+02 0.379E+01 -.503E+01 0.347E+02 -.708E+01 0.483E-02 0.193E-02 0.308E-02 0.284E+02 -.525E+02 -.337E+01 -.335E+02 0.176E+02 -.379E+01 0.503E+01 0.347E+02 0.708E+01 -.483E-02 0.193E-02 -.308E-02 -.757E+00 -.858E+02 0.146E+03 -.232E+02 0.679E+02 -.173E+03 0.239E+02 0.179E+02 0.267E+02 0.180E-02 -.518E-02 0.581E-02 0.757E+00 -.858E+02 -.146E+03 0.232E+02 0.679E+02 0.173E+03 -.239E+02 0.179E+02 -.267E+02 -.180E-02 -.518E-02 -.581E-02 0.757E+00 0.858E+02 -.146E+03 0.232E+02 -.679E+02 0.173E+03 -.239E+02 -.179E+02 -.267E+02 -.180E-02 0.518E-02 -.581E-02 -.757E+00 0.858E+02 0.146E+03 -.232E+02 -.679E+02 -.173E+03 0.239E+02 -.179E+02 0.267E+02 0.180E-02 0.518E-02 0.581E-02 -.223E+02 0.584E+02 0.135E+03 0.704E+01 -.291E+02 -.156E+03 0.153E+02 -.293E+02 0.211E+02 -.279E-02 -.401E-02 -.493E-03 0.223E+02 0.584E+02 -.135E+03 -.704E+01 -.291E+02 0.156E+03 -.153E+02 -.293E+02 -.211E+02 0.279E-02 -.401E-02 0.493E-03 0.223E+02 -.584E+02 -.135E+03 -.704E+01 0.291E+02 0.156E+03 -.153E+02 0.293E+02 -.211E+02 0.279E-02 0.401E-02 0.493E-03 -.223E+02 -.584E+02 0.135E+03 0.704E+01 0.291E+02 -.156E+03 0.153E+02 0.293E+02 0.211E+02 -.279E-02 0.401E-02 -.493E-03 -.190E+02 0.309E+02 -.341E+02 0.388E+02 -.741E+01 0.464E+02 -.199E+02 -.236E+02 -.122E+02 -.801E-03 -.329E-02 0.273E-02 0.190E+02 0.309E+02 0.341E+02 -.388E+02 -.741E+01 -.464E+02 0.199E+02 -.236E+02 0.122E+02 0.801E-03 -.329E-02 -.273E-02 0.190E+02 -.309E+02 0.341E+02 -.388E+02 0.741E+01 -.464E+02 0.199E+02 0.236E+02 0.122E+02 0.801E-03 0.329E-02 -.273E-02 -.190E+02 -.309E+02 -.341E+02 0.388E+02 0.741E+01 0.464E+02 -.199E+02 0.236E+02 -.122E+02 -.801E-03 0.329E-02 0.273E-02 0.203E+02 0.158E-04 -.555E+02 -.497E+02 0.638E-11 0.347E+02 0.294E+02 0.000E+00 0.208E+02 0.488E-02 0.101E-06 -.160E-02 -.203E+02 -.158E-04 0.555E+02 0.497E+02 -.815E-11 -.347E+02 -.294E+02 0.000E+00 -.208E+02 -.488E-02 -.101E-06 0.160E-02 -.734E+02 0.327E-05 -.262E+02 0.810E+02 -.668E-12 0.266E+02 -.762E+01 -.847E-21 -.483E+00 -.732E-03 0.841E-09 0.750E-03 0.734E+02 -.327E-05 0.262E+02 -.810E+02 0.521E-12 -.266E+02 0.762E+01 0.847E-21 0.483E+00 0.732E-03 -.841E-09 -.750E-03 0.204E+02 0.702E-06 -.942E+02 -.231E+02 0.169E-12 0.102E+03 0.270E+01 0.000E+00 -.782E+01 -.392E-03 -.343E-07 0.419E-03 -.204E+02 -.702E-06 0.942E+02 0.231E+02 -.348E-12 -.102E+03 -.270E+01 0.000E+00 0.782E+01 0.392E-03 0.343E-07 -.419E-03 -.495E+02 0.550E-05 -.400E+02 0.559E+02 0.203E-11 0.427E+02 -.639E+01 0.000E+00 -.268E+01 0.440E-03 0.401E-07 -.670E-03 0.495E+02 -.550E-05 0.400E+02 -.559E+02 -.183E-11 -.427E+02 0.639E+01 0.000E+00 0.268E+01 -.440E-03 -.401E-07 0.670E-03 0.537E+02 0.155E-05 -.849E+02 -.589E+02 0.161E-11 0.912E+02 0.539E+01 0.000E+00 -.635E+01 -.304E-03 -.208E-07 -.361E-03 -.537E+02 -.155E-05 0.849E+02 0.589E+02 -.968E-12 -.912E+02 -.539E+01 0.000E+00 0.635E+01 0.304E-03 0.208E-07 0.361E-03 -.384E+02 0.307E+02 -.460E+02 0.432E+02 -.331E+02 0.510E+02 -.477E+01 0.230E+01 -.487E+01 -.594E-03 -.144E-04 -.434E-03 0.384E+02 0.307E+02 0.460E+02 -.432E+02 -.331E+02 -.510E+02 0.477E+01 0.230E+01 0.487E+01 0.594E-03 -.144E-04 0.434E-03 0.384E+02 -.307E+02 0.460E+02 -.432E+02 0.331E+02 -.510E+02 0.477E+01 -.230E+01 0.487E+01 0.594E-03 0.144E-04 0.434E-03 -.384E+02 -.307E+02 -.460E+02 0.432E+02 0.331E+02 0.510E+02 -.477E+01 -.230E+01 -.487E+01 -.594E-03 0.144E-04 -.434E-03 0.437E+02 0.671E+02 0.225E+02 -.483E+02 -.734E+02 -.247E+02 0.448E+01 0.622E+01 0.228E+01 -.781E-03 -.228E-03 -.290E-03 -.437E+02 0.671E+02 -.225E+02 0.483E+02 -.734E+02 0.247E+02 -.448E+01 0.622E+01 -.228E+01 0.781E-03 -.228E-03 0.290E-03 -.437E+02 -.671E+02 -.225E+02 0.483E+02 0.734E+02 0.247E+02 -.448E+01 -.622E+01 -.228E+01 0.781E-03 0.228E-03 0.290E-03 0.437E+02 -.671E+02 0.225E+02 -.483E+02 0.734E+02 -.247E+02 0.448E+01 -.622E+01 0.228E+01 -.781E-03 0.228E-03 -.290E-03 -.697E+02 -.251E+02 0.274E+02 0.773E+02 0.258E+02 -.288E+02 -.747E+01 -.762E+00 0.139E+01 0.170E-03 -.749E-03 0.548E-03 0.697E+02 -.251E+02 -.274E+02 -.773E+02 0.258E+02 0.288E+02 0.747E+01 -.762E+00 -.139E+01 -.171E-03 -.749E-03 -.548E-03 0.697E+02 0.251E+02 -.274E+02 -.773E+02 -.258E+02 0.288E+02 0.747E+01 0.762E+00 -.139E+01 -.170E-03 0.749E-03 -.548E-03 -.697E+02 0.251E+02 0.274E+02 0.773E+02 -.258E+02 -.288E+02 -.747E+01 0.762E+00 0.139E+01 0.171E-03 0.749E-03 0.548E-03 0.940E+01 -.492E+02 -.260E+02 -.114E+02 0.540E+02 0.322E+02 0.209E+01 -.476E+01 -.626E+01 0.238E-03 -.122E-02 0.654E-03 -.940E+01 -.492E+02 0.260E+02 0.114E+02 0.540E+02 -.322E+02 -.209E+01 -.476E+01 0.626E+01 -.238E-03 -.122E-02 -.654E-03 -.940E+01 0.492E+02 0.260E+02 0.114E+02 -.540E+02 -.322E+02 -.209E+01 0.476E+01 0.626E+01 -.238E-03 0.122E-02 -.654E-03 0.940E+01 0.492E+02 -.260E+02 -.114E+02 -.540E+02 0.322E+02 0.209E+01 0.476E+01 -.626E+01 0.238E-03 0.122E-02 0.654E-03 -.699E+02 0.422E+02 0.297E+02 0.770E+02 -.458E+02 -.313E+02 -.713E+01 0.353E+01 0.161E+01 -.474E-03 -.348E-03 -.352E-03 0.699E+02 0.422E+02 -.297E+02 -.770E+02 -.458E+02 0.313E+02 0.713E+01 0.353E+01 -.161E+01 0.474E-03 -.348E-03 0.352E-03 0.699E+02 -.422E+02 -.297E+02 -.770E+02 0.458E+02 0.313E+02 0.713E+01 -.353E+01 -.161E+01 0.474E-03 0.348E-03 0.352E-03 -.699E+02 -.422E+02 0.297E+02 0.770E+02 0.458E+02 -.313E+02 -.713E+01 -.353E+01 0.161E+01 -.474E-03 0.348E-03 -.352E-03 0.256E+02 0.471E+02 -.210E+02 -.295E+02 -.518E+02 0.263E+02 0.388E+01 0.465E+01 -.534E+01 0.376E-03 0.415E-04 -.909E-03 -.256E+02 0.471E+02 0.210E+02 0.295E+02 -.518E+02 -.263E+02 -.388E+01 0.465E+01 0.534E+01 -.376E-03 0.415E-04 0.909E-03 -.256E+02 -.471E+02 0.210E+02 0.295E+02 0.518E+02 -.263E+02 -.388E+01 -.465E+01 0.534E+01 -.376E-03 -.415E-04 0.909E-03 0.256E+02 -.471E+02 -.210E+02 -.295E+02 0.518E+02 0.263E+02 0.388E+01 -.465E+01 -.534E+01 0.376E-03 -.415E-04 -.909E-03 -.596E+01 0.809E+02 -.396E+01 0.699E+01 -.886E+02 0.343E+01 -.104E+01 0.773E+01 0.503E+00 -.540E-03 0.514E-04 0.430E-03 0.596E+01 0.809E+02 0.396E+01 -.699E+01 -.886E+02 -.343E+01 0.104E+01 0.773E+01 -.503E+00 0.540E-03 0.514E-04 -.430E-03 0.596E+01 -.809E+02 0.396E+01 -.699E+01 0.886E+02 -.343E+01 0.104E+01 -.773E+01 -.503E+00 0.540E-03 -.514E-04 -.430E-03 -.596E+01 -.809E+02 -.396E+01 0.699E+01 0.886E+02 0.343E+01 -.104E+01 -.773E+01 0.503E+00 -.540E-03 -.514E-04 0.430E-03 0.438E+02 -.788E+01 0.176E+02 -.504E+02 0.936E+01 -.214E+02 0.665E+01 -.147E+01 0.372E+01 -.483E-03 -.414E-03 0.485E-03 -.438E+02 -.788E+01 -.176E+02 0.504E+02 0.936E+01 0.214E+02 -.665E+01 -.147E+01 -.372E+01 0.483E-03 -.414E-03 -.485E-03 -.438E+02 0.788E+01 -.176E+02 0.504E+02 -.936E+01 0.214E+02 -.665E+01 0.147E+01 -.372E+01 0.483E-03 0.414E-03 -.485E-03 0.438E+02 0.788E+01 0.176E+02 -.504E+02 -.936E+01 -.214E+02 0.665E+01 0.147E+01 0.372E+01 -.483E-03 0.414E-03 0.485E-03 -.601E+02 0.374E-05 0.196E+02 0.671E+02 0.900E-12 -.225E+02 -.699E+01 -.847E-21 0.289E+01 0.777E-03 0.257E-07 -.284E-03 0.601E+02 -.374E-05 -.196E+02 -.671E+02 -.129E-11 0.225E+02 0.699E+01 0.847E-21 -.289E+01 -.777E-03 -.257E-07 0.284E-03 0.599E+01 0.144E-05 -.797E+02 -.592E+01 0.832E-12 0.879E+02 -.113E+00 -.169E-20 -.813E+01 0.764E-03 0.543E-07 0.157E-03 -.599E+01 -.144E-05 0.797E+02 0.592E+01 -.932E-12 -.879E+02 0.113E+00 0.169E-20 0.813E+01 -.764E-03 -.543E-07 -.157E-03 ----------------------------------------------------------------------------------------------- -.654E-10 -.674E-10 -.286E-09 0.290E-12 -.625E-12 -.142E-13 -.187E-13 -.888E-15 -.320E-13 0.576E-11 -.154E-10 0.224E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24688 0.00000 3.94190 -0.035273 -0.000000 0.000947 5.41116 0.00000 5.40920 0.035273 -0.000000 -0.000947 2.99962 0.00000 8.76087 -0.013791 -0.000000 0.003903 15.65842 0.00000 0.59023 0.013791 -0.000000 -0.003903 22.55819 5.05219 7.89822 0.023145 0.004620 -0.007199 15.58975 5.05219 1.38669 -0.023145 0.004620 0.007199 5.84480 3.14135 1.41978 -0.023145 -0.004620 0.007199 12.81324 3.14135 7.93131 0.023145 -0.004620 -0.007199 9.32902 0.00000 4.67555 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.45655 4.09677 4.69210 0.000000 -0.000000 0.000000 14.20150 4.09677 4.65900 0.000000 -0.000000 0.000000 19.27084 4.08912 2.28341 0.007255 -0.032080 -0.087236 18.87711 4.08912 7.00151 -0.007255 -0.032080 0.087236 9.13216 4.10442 7.03460 -0.007255 0.032080 0.087236 9.52589 4.10442 2.31650 0.007255 0.032080 -0.087236 20.96463 5.47625 4.79442 0.149367 0.030297 0.016460 17.18331 5.47625 4.49049 -0.149367 0.030297 -0.016460 7.43836 2.71728 4.52359 -0.149367 -0.030297 -0.016460 11.21968 2.71728 4.82751 0.149367 -0.030297 0.016460 16.73177 2.71990 9.20869 -0.050310 -0.030728 -0.029659 21.41617 2.71990 0.07622 0.050310 -0.030728 0.029659 11.67122 5.47363 0.10932 0.050310 0.030728 0.029659 6.98682 5.47363 9.24178 -0.050310 0.030728 -0.029659 3.82986 0.00000 2.57388 0.042648 -0.000000 -0.028329 14.82818 0.00000 6.77722 -0.042648 -0.000000 0.028329 2.08452 0.00000 5.74670 0.018507 -0.000000 -0.036921 16.57353 0.00000 3.60439 -0.018507 -0.000000 0.036921 22.83294 6.40554 1.25622 0.068133 0.010784 -0.050492 15.31500 6.40554 8.02869 -0.068133 0.010784 0.050492 5.57005 1.78800 8.06178 -0.068133 -0.010784 0.050492 13.08799 1.78800 1.28932 0.068133 -0.010784 -0.050492 20.12881 3.78582 8.57910 -0.082573 0.122002 -0.093878 18.01913 3.78582 0.70581 0.082573 0.122002 0.093878 8.27418 4.40771 0.73891 0.082573 -0.122002 0.093878 10.38386 4.40771 8.61219 -0.082573 -0.122002 -0.093878 20.55324 4.42073 3.85773 -0.007002 -0.005657 0.073165 17.59470 4.42073 5.42718 0.007002 -0.005657 -0.073165 7.84975 3.77280 5.46028 0.007002 0.005657 -0.073165 10.80830 3.77280 3.89082 -0.007002 0.005657 0.073165 20.40084 5.22438 6.14445 0.006319 -0.043919 -0.045741 17.74710 5.22438 3.14046 -0.006319 -0.043919 0.045741 8.00215 2.96915 3.17356 -0.006319 0.043919 0.045741 10.65590 2.96915 6.17754 0.006319 0.043919 -0.045741 20.53813 6.82412 4.30964 -0.001765 -0.167143 0.016599 17.60981 6.82412 4.97527 0.001765 -0.167143 -0.016599 7.86486 1.36941 5.00836 0.001765 0.167143 -0.016599 10.79318 1.36941 4.34274 -0.001765 0.167143 0.016599 20.07102 1.39146 9.02653 -0.017858 -0.004918 -0.011904 18.07693 1.39146 0.25838 0.017858 -0.004918 0.011904 8.33198 6.80207 0.29147 0.017858 0.004918 0.011904 10.32607 6.80207 9.05963 -0.017858 0.004918 -0.011904 20.88525 2.99591 1.44983 -0.018077 0.038764 0.059325 17.26270 2.99591 7.83508 0.018077 0.038764 -0.059325 7.51775 5.19762 7.86818 0.018077 -0.038764 -0.059325 11.14030 5.19762 1.48292 -0.018077 -0.038764 0.059325 22.45737 5.51948 4.89902 -0.093730 -0.036548 0.009846 15.69057 5.51948 4.38589 0.093730 -0.036548 -0.009846 5.94562 2.67406 4.41899 0.093730 0.036548 -0.009846 12.71242 2.67406 4.93211 -0.093730 0.036548 0.009846 3.39614 2.67336 0.16411 0.101852 0.011105 -0.006955 15.26191 2.67336 9.18699 -0.101852 0.011105 0.006955 25.00686 5.52018 9.15390 -0.101852 -0.011105 0.006955 13.14109 5.52018 0.13102 0.101852 -0.011105 -0.006955 0.66501 0.00000 2.20124 0.174718 -0.000000 -0.015155 17.99304 0.00000 7.14986 -0.174718 -0.000000 0.015155 9.64753 0.00000 6.75871 0.006030 -0.000000 -0.009533 9.01051 0.00000 2.59238 -0.006030 -0.000000 0.009533 3.56019 2.85609 6.14078 -0.020046 0.141540 -0.115818 15.09785 2.85609 3.21032 0.020046 0.141540 0.115818 24.84280 5.33745 3.17723 0.020046 -0.141540 0.115818 13.30514 5.33745 6.10769 -0.020046 -0.141540 -0.115818 19.85397 5.87175 1.48808 -0.089768 0.024196 -0.077195 18.29397 5.87175 7.79683 0.089768 0.024196 0.077195 8.54902 2.32178 7.82992 0.089768 -0.024196 0.077195 10.10902 2.32178 1.52118 -0.089768 -0.024196 -0.077195 19.30247 2.25251 6.22303 0.084508 -0.069273 -0.061280 18.84547 2.25251 3.06188 -0.084508 -0.069273 0.061280 9.10052 5.94103 3.09498 -0.084508 0.069273 0.061280 9.55752 5.94103 6.25612 0.084508 0.069273 -0.061280 3.53938 3.04867 3.20219 -0.070122 -0.047156 -0.007513 15.11867 3.04867 6.14891 0.070122 -0.047156 0.007513 24.86362 5.14486 6.11581 0.070122 0.047156 0.007513 13.28433 5.14486 3.16910 -0.070122 0.047156 -0.007513 11.98020 0.00000 7.89142 0.036610 -0.000000 0.012333 6.67784 0.00000 1.45968 -0.036610 -0.000000 -0.012333 1.65803 0.00000 2.28254 -0.066957 -0.000000 -0.090895 17.00001 0.00000 7.06856 0.066957 -0.000000 0.090895 0.35352 0.00000 3.12950 0.070404 -0.000000 0.005509 18.30453 0.00000 6.22160 -0.070404 -0.000000 -0.005509 10.57102 0.00000 7.17209 -0.011517 -0.000000 -0.038258 8.08703 0.00000 2.17901 0.011517 -0.000000 0.038258 9.02212 0.00000 7.50721 0.147774 -0.000000 -0.030527 9.63593 0.00000 1.84389 -0.147774 -0.000000 0.030527 4.21819 2.51078 6.81319 0.076310 -0.044835 0.075520 14.43986 2.51078 2.53791 -0.076310 -0.044835 -0.075520 24.18481 5.68276 2.50482 -0.076310 0.044835 -0.075520 13.96313 5.68276 6.78009 0.076310 0.044835 0.075520 3.02300 2.07880 5.87019 -0.064356 -0.085885 -0.013230 15.63504 2.07880 3.48090 0.064356 -0.085885 0.013230 25.37999 6.11473 3.44781 0.064356 0.085885 0.013230 12.76795 6.11473 5.83710 -0.064356 0.085885 -0.013230 20.82727 5.98394 1.33463 0.084297 -0.015507 0.025317 17.32068 5.98394 7.95028 -0.084297 -0.015507 -0.025317 7.57573 2.20959 7.98338 -0.084297 0.015507 -0.025317 11.08232 2.20959 1.36772 0.084297 0.015507 0.025317 19.62910 6.45345 2.24480 0.069297 0.014505 0.004780 18.51884 6.45345 7.04011 -0.069297 0.014505 -0.004780 8.77389 1.74008 7.07320 -0.069297 -0.014505 -0.004780 9.88415 1.74008 2.27789 0.069297 -0.014505 0.004780 20.16345 1.81735 6.04824 0.003546 0.002553 -0.057778 17.98449 1.81735 3.23667 -0.003546 0.002553 0.057778 8.23954 6.37619 3.26976 -0.003546 -0.002553 0.057778 10.41850 6.37619 6.08133 0.003546 -0.002553 -0.057778 18.85152 1.66942 6.87360 0.040294 0.005428 -0.000080 19.29642 1.66942 2.41132 -0.040294 0.005428 0.000080 9.55147 6.52411 2.44441 -0.040294 -0.005428 0.000080 9.10657 6.52411 6.90669 0.040294 -0.005428 -0.000080 3.66171 2.07111 3.13344 0.019686 0.004648 -0.018406 14.99633 2.07111 6.21766 -0.019686 0.004648 0.018406 24.74128 6.12242 6.18456 -0.019686 -0.004648 0.018406 13.40666 6.12242 3.10035 0.019686 -0.004648 -0.018406 22.17759 3.22029 2.65616 0.065588 0.037395 0.004703 15.97035 3.22029 6.62875 -0.065588 0.037395 -0.004703 6.22540 4.97324 6.66184 -0.065588 -0.037395 -0.004703 12.43264 4.97324 2.68926 0.065588 -0.037395 0.004703 12.90719 0.00000 7.53807 0.022426 -0.000000 -0.014433 5.75085 0.00000 1.81302 -0.022426 -0.000000 0.014433 12.02196 0.00000 8.87211 -0.033447 -0.000000 0.023988 6.63609 0.00000 0.47899 0.033447 -0.000000 -0.023988 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1938910611 eV energy without entropy= -688.1938910611 energy(sigma->0) = -688.19389106 d Force = 0.1169511E-01[ 0.420E-02, 0.192E-01] d Energy = 0.9942960E-02 0.175E-02 d Force =-0.8267942E+00[-0.739E+00,-0.914E+00] d Ewald =-0.1254108E+00-0.701E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5473627E-02 (-0.3678978E+00) number of electron 560.0000035 magnetization augmentation part 35.1609934 magnetization free energy = -0.675892921825E+03 energy without entropy= -0.675892921825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.6813465E-02 (-0.8327903E-02) number of electron 560.0000035 magnetization augmentation part 35.1623069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0146 1.0146 free energy = -0.675899735290E+03 energy without entropy= -0.675899735290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.7923098E-03 (-0.2042193E-03) number of electron 560.0000035 magnetization augmentation part 35.1635743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4999 1.0144 1.9853 free energy = -0.675898942980E+03 energy without entropy= -0.675898942980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1649772E-03 (-0.1261432E-03) number of electron 560.0000035 magnetization augmentation part 35.1633614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4438 2.2905 1.0204 1.0204 free energy = -0.675898778003E+03 energy without entropy= -0.675898778003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3375309E-05 (-0.2266096E-04) number of electron 560.0000035 magnetization augmentation part 35.1629922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3794 2.4259 1.1110 1.1110 0.8699 free energy = -0.675898781378E+03 energy without entropy= -0.675898781378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.7855997E-06 (-0.3876025E-05) number of electron 560.0000035 magnetization augmentation part 35.1629922 magnetization free energy = -0.675898780593E+03 energy without entropy= -0.675898780593E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2522 2 -35.2522 3 -35.0178 4 -35.0178 5 -34.9109 6 -34.9109 7 -34.9109 8 -34.9109 9 -39.0650 10 -39.4580 11 -38.9162 12 -38.9162 13 -38.7243 14 -38.7243 15 -38.7243 16 -38.7243 17 -94.9197 18 -94.9197 19 -94.9197 20 -94.9197 21 -94.7284 22 -94.7284 23 -94.7284 24 -94.7284 25 -93.8177 26 -93.8177 27 -93.4889 28 -93.4889 29 -93.2318 30 -93.2318 31 -93.2318 32 -93.2318 33 -74.2713 34 -74.2713 35 -74.2713 36 -74.2713 37 -74.3942 38 -74.3942 39 -74.3942 40 -74.3942 41 -74.4422 42 -74.4422 43 -74.4422 44 -74.4422 45 -74.5510 46 -74.5510 47 -74.5510 48 -74.5510 49 -74.4394 50 -74.4394 51 -74.4394 52 -74.4394 53 -74.4171 54 -74.4171 55 -74.4171 56 -74.4171 57 -74.5046 58 -74.5046 59 -74.5046 60 -74.5046 61 -74.0560 62 -74.0560 63 -74.0560 64 -74.0560 65 -75.8733 66 -75.8733 67 -75.3817 68 -75.3817 69 -75.1505 70 -75.1505 71 -75.1505 72 -75.1505 73 -74.6621 74 -74.6621 75 -74.6621 76 -74.6621 77 -75.0067 78 -75.0067 79 -75.0067 80 -75.0067 81 -74.9782 82 -74.9782 83 -74.9782 84 -74.9782 85 -75.2053 86 -75.2053 87 -38.9786 88 -38.9786 89 -39.6793 90 -39.6793 91 -38.1745 92 -38.1745 93 -39.5152 94 -39.5152 95 -38.2373 96 -38.2372 97 -38.2373 98 -38.2372 99 -38.7951 100 -38.7952 101 -38.7951 102 -38.7952 103 -37.9596 104 -37.9597 105 -37.9596 106 -37.9597 107 -38.5186 108 -38.5186 109 -38.5186 110 -38.5186 111 -38.6714 112 -38.6715 113 -38.6714 114 -38.6715 115 -38.6825 116 -38.6825 117 -38.6825 118 -38.6825 119 -38.5417 120 -38.5417 121 -38.5417 122 -38.5417 123 -38.1802 124 -38.1803 125 -38.1802 126 -38.1803 127 -38.6649 128 -38.6649 129 -38.8130 130 -38.8130 E-fermi : -0.2417 XC(G=0): -8.6130 alpha+bet : -7.8369 Fermi energy: -0.2416635128 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9783 2.00000 2 -27.9783 2.00000 3 -27.7566 2.00000 4 -27.7565 2.00000 5 -27.6460 2.00000 6 -27.6460 2.00000 7 -27.6389 2.00000 8 -27.6389 2.00000 9 -23.3726 2.00000 10 -23.3611 2.00000 11 -23.3060 2.00000 12 -23.3017 2.00000 13 -23.1765 2.00000 14 -23.1688 2.00000 15 -23.1151 2.00000 16 -23.1088 2.00000 17 -20.6024 2.00000 18 -20.5941 2.00000 19 -20.2738 2.00000 20 -20.2589 2.00000 21 -19.8502 2.00000 22 -19.8464 2.00000 23 -19.7903 2.00000 24 -19.7739 2.00000 25 -19.7655 2.00000 26 -19.7540 2.00000 27 -19.7239 2.00000 28 -19.7228 2.00000 29 -19.6966 2.00000 30 -19.6878 2.00000 31 -19.6575 2.00000 32 -19.6333 2.00000 33 -19.6119 2.00000 34 -19.6007 2.00000 35 -19.4577 2.00000 36 -19.4440 2.00000 37 -19.3407 2.00000 38 -19.3407 2.00000 39 -19.2130 2.00000 40 -19.1744 2.00000 41 -19.1561 2.00000 42 -19.1365 2.00000 43 -19.1005 2.00000 44 -19.0739 2.00000 45 -19.0731 2.00000 46 -19.0696 2.00000 47 -19.0688 2.00000 48 -19.0514 2.00000 49 -19.0399 2.00000 50 -19.0322 2.00000 51 -18.9951 2.00000 52 -18.9844 2.00000 53 -18.9643 2.00000 54 -18.9371 2.00000 55 -18.9270 2.00000 56 -18.9042 2.00000 57 -18.8941 2.00000 58 -18.8908 2.00000 59 -18.8517 2.00000 60 -18.8340 2.00000 61 -18.7970 2.00000 62 -18.7826 2.00000 63 -13.4561 2.00000 64 -13.4551 2.00000 65 -13.0343 2.00000 66 -13.0341 2.00000 67 -12.9795 2.00000 68 -12.9780 2.00000 69 -12.8491 2.00000 70 -12.8487 2.00000 71 -11.5050 2.00000 72 -11.5049 2.00000 73 -11.4846 2.00000 74 -11.4819 2.00000 75 -11.4501 2.00000 76 -11.4498 2.00000 77 -11.2926 2.00000 78 -11.2899 2.00000 79 -11.2670 2.00000 80 -11.2621 2.00000 81 -11.2567 2.00000 82 -11.2564 2.00000 83 -11.2361 2.00000 84 -11.2333 2.00000 85 -11.1917 2.00000 86 -11.1891 2.00000 87 -11.1584 2.00000 88 -11.1558 2.00000 89 -11.1445 2.00000 90 -11.1436 2.00000 91 -11.1414 2.00000 92 -11.1371 2.00000 93 -11.1260 2.00000 94 -11.1260 2.00000 95 -9.4811 2.00000 96 -9.2806 2.00000 97 -9.2518 2.00000 98 -9.1479 2.00000 99 -9.0455 2.00000 100 -8.8567 2.00000 101 -8.8222 2.00000 102 -8.6997 2.00000 103 -8.3720 2.00000 104 -8.3511 2.00000 105 -8.2444 2.00000 106 -8.2155 2.00000 107 -7.8214 2.00000 108 -7.8048 2.00000 109 -7.7957 2.00000 110 -7.7439 2.00000 111 -7.6449 2.00000 112 -7.6432 2.00000 113 -7.5922 2.00000 114 -7.5678 2.00000 115 -7.5388 2.00000 116 -7.5194 2.00000 117 -7.5086 2.00000 118 -7.4951 2.00000 119 -7.4498 2.00000 120 -7.3956 2.00000 121 -7.3708 2.00000 122 -7.3125 2.00000 123 -7.2955 2.00000 124 -7.1993 2.00000 125 -7.0337 2.00000 126 -6.9904 2.00000 127 -6.9384 2.00000 128 -6.9203 2.00000 129 -6.7802 2.00000 130 -6.7329 2.00000 131 -6.6041 2.00000 132 -6.6016 2.00000 133 -6.5887 2.00000 134 -6.5552 2.00000 135 -6.5421 2.00000 136 -6.4317 2.00000 137 -6.4113 2.00000 138 -6.3515 2.00000 139 -6.2707 2.00000 140 -6.2474 2.00000 141 -6.2166 2.00000 142 -6.1982 2.00000 143 -6.1371 2.00000 144 -6.1292 2.00000 145 -6.0009 2.00000 146 -5.9763 2.00000 147 -5.8079 2.00000 148 -5.7509 2.00000 149 -5.5284 2.00000 150 -5.5201 2.00000 151 -5.4163 2.00000 152 -5.3361 2.00000 153 -5.3116 2.00000 154 -5.3104 2.00000 155 -4.9812 2.00000 156 -4.9063 2.00000 157 -4.8968 2.00000 158 -4.6937 2.00000 159 -4.6854 2.00000 160 -4.6549 2.00000 161 -4.6006 2.00000 162 -4.4794 2.00000 163 -4.4512 2.00000 164 -4.3250 2.00000 165 -4.2957 2.00000 166 -4.2237 2.00000 167 -4.1099 2.00000 168 -4.0887 2.00000 169 -3.9440 2.00000 170 -3.7862 2.00000 171 -3.6435 2.00000 172 -3.6340 2.00000 173 -3.5353 2.00000 174 -3.5210 2.00000 175 -3.5181 2.00000 176 -3.4900 2.00000 177 -3.4782 2.00000 178 -3.4119 2.00000 179 -3.4109 2.00000 180 -3.3765 2.00000 181 -3.3354 2.00000 182 -3.2942 2.00000 183 -3.2708 2.00000 184 -3.2549 2.00000 185 -3.2401 2.00000 186 -3.2300 2.00000 187 -3.1700 2.00000 188 -3.1371 2.00000 189 -3.1215 2.00000 190 -3.0561 2.00000 191 -3.0229 2.00000 192 -3.0195 2.00000 193 -3.0157 2.00000 194 -3.0080 2.00000 195 -2.9584 2.00000 196 -2.8929 2.00000 197 -2.8850 2.00000 198 -2.8546 2.00000 199 -2.8300 2.00000 200 -2.7981 2.00000 201 -2.7811 2.00000 202 -2.6830 2.00000 203 -2.6315 2.00000 204 -2.6269 2.00000 205 -2.6025 2.00000 206 -2.5734 2.00000 207 -2.5679 2.00000 208 -2.5126 2.00000 209 -2.4606 2.00000 210 -2.4382 2.00000 211 -2.4220 2.00000 212 -2.3426 2.00000 213 -2.3224 2.00000 214 -2.3214 2.00000 215 -2.3211 2.00000 216 -2.3079 2.00000 217 -2.2693 2.00000 218 -2.2113 2.00000 219 -2.0868 2.00000 220 -2.0779 2.00000 221 -2.0759 2.00000 222 -1.9826 2.00000 223 -1.9713 2.00000 224 -1.8346 2.00000 225 -1.8131 2.00000 226 -1.8035 2.00000 227 -1.7805 2.00000 228 -1.7040 2.00000 229 -1.6839 2.00000 230 -1.6791 2.00000 231 -1.6525 2.00000 232 -1.6252 2.00000 233 -1.6060 2.00000 234 -1.5988 2.00000 235 -1.5731 2.00000 236 -1.5221 2.00000 237 -1.4993 2.00000 238 -1.4336 2.00000 239 -1.3867 2.00000 240 -1.3685 2.00000 241 -1.3603 2.00000 242 -1.3434 2.00000 243 -1.2737 2.00000 244 -1.2532 2.00000 245 -1.2296 2.00000 246 -1.1587 2.00000 247 -1.1540 2.00000 248 -1.1466 2.00000 249 -1.0888 2.00000 250 -1.0840 2.00000 251 -1.0493 2.00000 252 -1.0283 2.00000 253 -1.0189 2.00000 254 -1.0182 2.00000 255 -0.9765 2.00000 256 -0.9713 2.00000 257 -0.9304 2.00000 258 -0.9274 2.00000 259 -0.9261 2.00000 260 -0.9169 2.00000 261 -0.9015 2.00000 262 -0.8839 2.00000 263 -0.8700 2.00000 264 -0.8584 2.00000 265 -0.8153 2.00000 266 -0.8145 2.00000 267 -0.7958 2.00000 268 -0.7652 2.00000 269 -0.7515 2.00000 270 -0.7514 2.00000 271 -0.7402 2.00000 272 -0.7190 2.00000 273 -0.6872 2.00000 274 -0.6868 2.00000 275 -0.6017 2.00000 276 -0.5680 2.00000 277 -0.5676 2.00000 278 -0.5624 2.00000 279 -0.5049 2.00000 280 -0.4754 2.00000 281 4.5139 0.00000 282 5.4734 0.00000 283 5.7617 0.00000 284 6.1619 0.00000 285 6.2608 0.00000 286 6.4354 0.00000 287 6.5422 0.00000 288 6.5929 0.00000 289 6.6357 0.00000 290 6.6864 0.00000 291 6.9833 0.00000 292 7.0177 0.00000 293 7.0378 0.00000 294 7.1426 0.00000 295 7.2179 0.00000 296 7.2716 0.00000 297 7.3702 0.00000 298 7.3889 0.00000 299 7.4948 0.00000 300 7.5448 0.00000 301 7.6235 0.00000 302 7.6634 0.00000 303 7.6658 0.00000 304 7.7409 0.00000 305 7.7503 0.00000 306 7.7941 0.00000 307 7.8794 0.00000 308 7.9098 0.00000 309 7.9105 0.00000 310 7.9239 0.00000 311 7.9754 0.00000 312 8.0435 0.00000 313 8.0887 0.00000 314 8.0982 0.00000 315 8.1328 0.00000 316 8.1791 0.00000 317 8.1907 0.00000 318 8.2093 0.00000 319 8.2278 0.00000 320 8.2341 0.00000 321 8.2362 0.00000 322 8.2522 0.00000 323 8.3653 0.00000 324 8.4111 0.00000 325 8.4238 0.00000 326 8.4406 0.00000 327 8.4754 0.00000 328 8.4814 0.00000 329 8.4820 0.00000 330 8.6173 0.00000 331 8.6750 0.00000 332 8.6980 0.00000 333 8.7151 0.00000 334 8.7219 0.00000 335 8.7698 0.00000 336 8.7878 0.00000 337 8.8351 0.00000 338 8.8368 0.00000 339 8.8720 0.00000 340 8.8958 0.00000 341 8.9358 0.00000 342 8.9423 0.00000 343 8.9628 0.00000 344 8.9784 0.00000 345 9.0592 0.00000 346 9.0758 0.00000 347 9.0764 0.00000 348 9.1097 0.00000 349 9.1746 0.00000 350 9.1816 0.00000 351 9.1920 0.00000 352 9.1995 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9783 2.00000 2 -27.9783 2.00000 3 -27.7566 2.00000 4 -27.7566 2.00000 5 -27.6460 2.00000 6 -27.6460 2.00000 7 -27.6389 2.00000 8 -27.6389 2.00000 9 -23.3717 2.00000 10 -23.3620 2.00000 11 -23.3069 2.00000 12 -23.3007 2.00000 13 -23.1771 2.00000 14 -23.1683 2.00000 15 -23.1144 2.00000 16 -23.1094 2.00000 17 -20.6024 2.00000 18 -20.5941 2.00000 19 -20.2738 2.00000 20 -20.2591 2.00000 21 -19.8488 2.00000 22 -19.8481 2.00000 23 -19.7862 2.00000 24 -19.7794 2.00000 25 -19.7602 2.00000 26 -19.7588 2.00000 27 -19.7226 2.00000 28 -19.7201 2.00000 29 -19.6966 2.00000 30 -19.6879 2.00000 31 -19.6548 2.00000 32 -19.6461 2.00000 33 -19.6052 2.00000 34 -19.6005 2.00000 35 -19.4562 2.00000 36 -19.4445 2.00000 37 -19.3423 2.00000 38 -19.3388 2.00000 39 -19.2126 2.00000 40 -19.1797 2.00000 41 -19.1584 2.00000 42 -19.1316 2.00000 43 -19.0941 2.00000 44 -19.0822 2.00000 45 -19.0723 2.00000 46 -19.0722 2.00000 47 -19.0595 2.00000 48 -19.0531 2.00000 49 -19.0467 2.00000 50 -19.0257 2.00000 51 -18.9986 2.00000 52 -18.9836 2.00000 53 -18.9641 2.00000 54 -18.9372 2.00000 55 -18.9266 2.00000 56 -18.9054 2.00000 57 -18.8923 2.00000 58 -18.8917 2.00000 59 -18.8505 2.00000 60 -18.8347 2.00000 61 -18.7978 2.00000 62 -18.7821 2.00000 63 -13.4556 2.00000 64 -13.4555 2.00000 65 -13.0348 2.00000 66 -13.0336 2.00000 67 -12.9792 2.00000 68 -12.9783 2.00000 69 -12.8494 2.00000 70 -12.8483 2.00000 71 -11.5053 2.00000 72 -11.5048 2.00000 73 -11.4838 2.00000 74 -11.4827 2.00000 75 -11.4500 2.00000 76 -11.4498 2.00000 77 -11.2913 2.00000 78 -11.2911 2.00000 79 -11.2666 2.00000 80 -11.2661 2.00000 81 -11.2549 2.00000 82 -11.2546 2.00000 83 -11.2351 2.00000 84 -11.2350 2.00000 85 -11.1903 2.00000 86 -11.1901 2.00000 87 -11.1572 2.00000 88 -11.1571 2.00000 89 -11.1447 2.00000 90 -11.1441 2.00000 91 -11.1393 2.00000 92 -11.1390 2.00000 93 -11.1259 2.00000 94 -11.1259 2.00000 95 -9.4535 2.00000 96 -9.3577 2.00000 97 -9.2197 2.00000 98 -9.1180 2.00000 99 -9.0163 2.00000 100 -8.9193 2.00000 101 -8.7878 2.00000 102 -8.7187 2.00000 103 -8.3721 2.00000 104 -8.3522 2.00000 105 -8.2419 2.00000 106 -8.2128 2.00000 107 -7.8177 2.00000 108 -7.8042 2.00000 109 -7.7966 2.00000 110 -7.7515 2.00000 111 -7.6420 2.00000 112 -7.6320 2.00000 113 -7.5853 2.00000 114 -7.5795 2.00000 115 -7.5330 2.00000 116 -7.5214 2.00000 117 -7.5007 2.00000 118 -7.4756 2.00000 119 -7.4381 2.00000 120 -7.4209 2.00000 121 -7.3761 2.00000 122 -7.3172 2.00000 123 -7.2894 2.00000 124 -7.2027 2.00000 125 -7.0559 2.00000 126 -6.9918 2.00000 127 -6.9647 2.00000 128 -6.9524 2.00000 129 -6.6999 2.00000 130 -6.6838 2.00000 131 -6.6696 2.00000 132 -6.6393 2.00000 133 -6.5507 2.00000 134 -6.5455 2.00000 135 -6.4940 2.00000 136 -6.4493 2.00000 137 -6.4146 2.00000 138 -6.3999 2.00000 139 -6.2608 2.00000 140 -6.2467 2.00000 141 -6.2166 2.00000 142 -6.2016 2.00000 143 -6.1310 2.00000 144 -6.1306 2.00000 145 -6.0090 2.00000 146 -5.9663 2.00000 147 -5.7977 2.00000 148 -5.7618 2.00000 149 -5.5188 2.00000 150 -5.5178 2.00000 151 -5.4173 2.00000 152 -5.3309 2.00000 153 -5.3254 2.00000 154 -5.3174 2.00000 155 -4.9420 2.00000 156 -4.9359 2.00000 157 -4.8561 2.00000 158 -4.7567 2.00000 159 -4.6874 2.00000 160 -4.6264 2.00000 161 -4.5863 2.00000 162 -4.4826 2.00000 163 -4.4675 2.00000 164 -4.3326 2.00000 165 -4.2823 2.00000 166 -4.2348 2.00000 167 -4.1043 2.00000 168 -4.0955 2.00000 169 -3.9512 2.00000 170 -3.7895 2.00000 171 -3.6280 2.00000 172 -3.6125 2.00000 173 -3.5557 2.00000 174 -3.5460 2.00000 175 -3.5082 2.00000 176 -3.4967 2.00000 177 -3.4471 2.00000 178 -3.4411 2.00000 179 -3.4184 2.00000 180 -3.4089 2.00000 181 -3.3125 2.00000 182 -3.2931 2.00000 183 -3.2607 2.00000 184 -3.2395 2.00000 185 -3.2075 2.00000 186 -3.1953 2.00000 187 -3.1713 2.00000 188 -3.1685 2.00000 189 -3.1134 2.00000 190 -3.1075 2.00000 191 -3.0375 2.00000 192 -3.0275 2.00000 193 -2.9990 2.00000 194 -2.9749 2.00000 195 -2.9454 2.00000 196 -2.9228 2.00000 197 -2.9066 2.00000 198 -2.8870 2.00000 199 -2.8336 2.00000 200 -2.7909 2.00000 201 -2.7191 2.00000 202 -2.7121 2.00000 203 -2.6223 2.00000 204 -2.6223 2.00000 205 -2.5900 2.00000 206 -2.5886 2.00000 207 -2.5375 2.00000 208 -2.5182 2.00000 209 -2.4611 2.00000 210 -2.4312 2.00000 211 -2.3712 2.00000 212 -2.3605 2.00000 213 -2.3431 2.00000 214 -2.3183 2.00000 215 -2.3059 2.00000 216 -2.3004 2.00000 217 -2.2732 2.00000 218 -2.2485 2.00000 219 -2.0906 2.00000 220 -2.0796 2.00000 221 -2.0569 2.00000 222 -2.0368 2.00000 223 -1.9180 2.00000 224 -1.8402 2.00000 225 -1.8265 2.00000 226 -1.7879 2.00000 227 -1.7799 2.00000 228 -1.7073 2.00000 229 -1.6775 2.00000 230 -1.6598 2.00000 231 -1.6583 2.00000 232 -1.6496 2.00000 233 -1.6295 2.00000 234 -1.5909 2.00000 235 -1.5386 2.00000 236 -1.5331 2.00000 237 -1.5105 2.00000 238 -1.4465 2.00000 239 -1.3910 2.00000 240 -1.3649 2.00000 241 -1.3539 2.00000 242 -1.3380 2.00000 243 -1.2801 2.00000 244 -1.2772 2.00000 245 -1.2304 2.00000 246 -1.1647 2.00000 247 -1.1411 2.00000 248 -1.1287 2.00000 249 -1.0785 2.00000 250 -1.0620 2.00000 251 -1.0597 2.00000 252 -1.0468 2.00000 253 -1.0254 2.00000 254 -1.0208 2.00000 255 -0.9858 2.00000 256 -0.9753 2.00000 257 -0.9422 2.00000 258 -0.9200 2.00000 259 -0.9150 2.00000 260 -0.9028 2.00000 261 -0.8996 2.00000 262 -0.8828 2.00000 263 -0.8667 2.00000 264 -0.8328 2.00000 265 -0.8270 2.00000 266 -0.7992 2.00000 267 -0.7964 2.00000 268 -0.7786 2.00000 269 -0.7664 2.00000 270 -0.7617 2.00000 271 -0.7251 2.00000 272 -0.7223 2.00000 273 -0.6998 2.00000 274 -0.6880 2.00000 275 -0.6259 2.00000 276 -0.5742 2.00000 277 -0.5634 2.00000 278 -0.5263 2.00000 279 -0.5077 2.00000 280 -0.4906 2.00000 281 4.8462 0.00000 282 4.9837 0.00000 283 5.8767 0.00000 284 6.0233 0.00000 285 6.3020 0.00000 286 6.3519 0.00000 287 6.4803 0.00000 288 6.6432 0.00000 289 6.6852 0.00000 290 6.9034 0.00000 291 6.9199 0.00000 292 7.0208 0.00000 293 7.1674 0.00000 294 7.1831 0.00000 295 7.2779 0.00000 296 7.3011 0.00000 297 7.3369 0.00000 298 7.4567 0.00000 299 7.4970 0.00000 300 7.5408 0.00000 301 7.5616 0.00000 302 7.6237 0.00000 303 7.6693 0.00000 304 7.7168 0.00000 305 7.7513 0.00000 306 7.7557 0.00000 307 7.8197 0.00000 308 7.8840 0.00000 309 7.9410 0.00000 310 7.9616 0.00000 311 7.9651 0.00000 312 8.0075 0.00000 313 8.0363 0.00000 314 8.1006 0.00000 315 8.1217 0.00000 316 8.1425 0.00000 317 8.1667 0.00000 318 8.1960 0.00000 319 8.1992 0.00000 320 8.2217 0.00000 321 8.2814 0.00000 322 8.2824 0.00000 323 8.4007 0.00000 324 8.4156 0.00000 325 8.4316 0.00000 326 8.4836 0.00000 327 8.4992 0.00000 328 8.5465 0.00000 329 8.5643 0.00000 330 8.5679 0.00000 331 8.5828 0.00000 332 8.6651 0.00000 333 8.6883 0.00000 334 8.7378 0.00000 335 8.7455 0.00000 336 8.7814 0.00000 337 8.8181 0.00000 338 8.8294 0.00000 339 8.8516 0.00000 340 8.8649 0.00000 341 8.9111 0.00000 342 8.9302 0.00000 343 8.9426 0.00000 344 9.0094 0.00000 345 9.0608 0.00000 346 9.0970 0.00000 347 9.1045 0.00000 348 9.1422 0.00000 349 9.1649 0.00000 350 9.2142 0.00000 351 9.2232 0.00000 352 9.2313 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9783 2.00000 2 -27.9783 2.00000 3 -27.7566 2.00000 4 -27.7565 2.00000 5 -27.6460 2.00000 6 -27.6460 2.00000 7 -27.6390 2.00000 8 -27.6389 2.00000 9 -23.3708 2.00000 10 -23.3629 2.00000 11 -23.3079 2.00000 12 -23.2998 2.00000 13 -23.1777 2.00000 14 -23.1677 2.00000 15 -23.1139 2.00000 16 -23.1100 2.00000 17 -20.6024 2.00000 18 -20.5941 2.00000 19 -20.2737 2.00000 20 -20.2590 2.00000 21 -19.8490 2.00000 22 -19.8484 2.00000 23 -19.7823 2.00000 24 -19.7802 2.00000 25 -19.7661 2.00000 26 -19.7560 2.00000 27 -19.7252 2.00000 28 -19.7233 2.00000 29 -19.6883 2.00000 30 -19.6857 2.00000 31 -19.6590 2.00000 32 -19.6482 2.00000 33 -19.6088 2.00000 34 -19.5954 2.00000 35 -19.4563 2.00000 36 -19.4451 2.00000 37 -19.3431 2.00000 38 -19.3374 2.00000 39 -19.2121 2.00000 40 -19.1840 2.00000 41 -19.1624 2.00000 42 -19.1254 2.00000 43 -19.0934 2.00000 44 -19.0760 2.00000 45 -19.0725 2.00000 46 -19.0721 2.00000 47 -19.0692 2.00000 48 -19.0522 2.00000 49 -19.0396 2.00000 50 -19.0271 2.00000 51 -19.0024 2.00000 52 -18.9849 2.00000 53 -18.9641 2.00000 54 -18.9370 2.00000 55 -18.9239 2.00000 56 -18.9060 2.00000 57 -18.8937 2.00000 58 -18.8912 2.00000 59 -18.8493 2.00000 60 -18.8356 2.00000 61 -18.7988 2.00000 62 -18.7815 2.00000 63 -13.4562 2.00000 64 -13.4550 2.00000 65 -13.0354 2.00000 66 -13.0331 2.00000 67 -12.9788 2.00000 68 -12.9785 2.00000 69 -12.8500 2.00000 70 -12.8475 2.00000 71 -11.5057 2.00000 72 -11.5046 2.00000 73 -11.4835 2.00000 74 -11.4829 2.00000 75 -11.4500 2.00000 76 -11.4499 2.00000 77 -11.2923 2.00000 78 -11.2899 2.00000 79 -11.2663 2.00000 80 -11.2636 2.00000 81 -11.2576 2.00000 82 -11.2560 2.00000 83 -11.2364 2.00000 84 -11.2327 2.00000 85 -11.1913 2.00000 86 -11.1903 2.00000 87 -11.1586 2.00000 88 -11.1554 2.00000 89 -11.1450 2.00000 90 -11.1434 2.00000 91 -11.1420 2.00000 92 -11.1363 2.00000 93 -11.1262 2.00000 94 -11.1260 2.00000 95 -9.4863 2.00000 96 -9.2640 2.00000 97 -9.2284 2.00000 98 -9.1094 2.00000 99 -9.0804 2.00000 100 -8.9098 2.00000 101 -8.8778 2.00000 102 -8.6234 2.00000 103 -8.3721 2.00000 104 -8.3573 2.00000 105 -8.2436 2.00000 106 -8.2125 2.00000 107 -7.8146 2.00000 108 -7.8087 2.00000 109 -7.7934 2.00000 110 -7.7594 2.00000 111 -7.6469 2.00000 112 -7.6005 2.00000 113 -7.5920 2.00000 114 -7.5787 2.00000 115 -7.5518 2.00000 116 -7.5051 2.00000 117 -7.4969 2.00000 118 -7.4833 2.00000 119 -7.4255 2.00000 120 -7.4239 2.00000 121 -7.3854 2.00000 122 -7.3423 2.00000 123 -7.3066 2.00000 124 -7.2013 2.00000 125 -7.0507 2.00000 126 -6.9685 2.00000 127 -6.9682 2.00000 128 -6.9057 2.00000 129 -6.7827 2.00000 130 -6.7472 2.00000 131 -6.6052 2.00000 132 -6.5877 2.00000 133 -6.5688 2.00000 134 -6.5035 2.00000 135 -6.5009 2.00000 136 -6.4488 2.00000 137 -6.4383 2.00000 138 -6.4125 2.00000 139 -6.2789 2.00000 140 -6.2302 2.00000 141 -6.2182 2.00000 142 -6.1884 2.00000 143 -6.1436 2.00000 144 -6.1232 2.00000 145 -6.0207 2.00000 146 -5.9520 2.00000 147 -5.7887 2.00000 148 -5.7732 2.00000 149 -5.5167 2.00000 150 -5.5079 2.00000 151 -5.4190 2.00000 152 -5.3794 2.00000 153 -5.3307 2.00000 154 -5.2693 2.00000 155 -4.9645 2.00000 156 -4.9157 2.00000 157 -4.8068 2.00000 158 -4.7886 2.00000 159 -4.7199 2.00000 160 -4.6077 2.00000 161 -4.5622 2.00000 162 -4.5483 2.00000 163 -4.4292 2.00000 164 -4.3433 2.00000 165 -4.2725 2.00000 166 -4.2517 2.00000 167 -4.1062 2.00000 168 -4.0843 2.00000 169 -3.9549 2.00000 170 -3.7754 2.00000 171 -3.6384 2.00000 172 -3.6366 2.00000 173 -3.5713 2.00000 174 -3.5286 2.00000 175 -3.5207 2.00000 176 -3.4733 2.00000 177 -3.4492 2.00000 178 -3.4449 2.00000 179 -3.4422 2.00000 180 -3.3866 2.00000 181 -3.3107 2.00000 182 -3.2985 2.00000 183 -3.2607 2.00000 184 -3.2548 2.00000 185 -3.2363 2.00000 186 -3.1598 2.00000 187 -3.1591 2.00000 188 -3.1590 2.00000 189 -3.1205 2.00000 190 -3.0988 2.00000 191 -3.0287 2.00000 192 -3.0158 2.00000 193 -3.0008 2.00000 194 -2.9592 2.00000 195 -2.9512 2.00000 196 -2.9210 2.00000 197 -2.9118 2.00000 198 -2.8969 2.00000 199 -2.8035 2.00000 200 -2.7911 2.00000 201 -2.7202 2.00000 202 -2.6545 2.00000 203 -2.6342 2.00000 204 -2.6265 2.00000 205 -2.6088 2.00000 206 -2.5987 2.00000 207 -2.5857 2.00000 208 -2.4905 2.00000 209 -2.4497 2.00000 210 -2.4317 2.00000 211 -2.4154 2.00000 212 -2.3646 2.00000 213 -2.3513 2.00000 214 -2.3048 2.00000 215 -2.2963 2.00000 216 -2.2806 2.00000 217 -2.2678 2.00000 218 -2.2546 2.00000 219 -2.0934 2.00000 220 -2.0862 2.00000 221 -2.0785 2.00000 222 -1.9773 2.00000 223 -1.9679 2.00000 224 -1.8565 2.00000 225 -1.8324 2.00000 226 -1.7892 2.00000 227 -1.7636 2.00000 228 -1.7073 2.00000 229 -1.6912 2.00000 230 -1.6635 2.00000 231 -1.6476 2.00000 232 -1.6319 2.00000 233 -1.6013 2.00000 234 -1.5884 2.00000 235 -1.5586 2.00000 236 -1.5501 2.00000 237 -1.4978 2.00000 238 -1.4416 2.00000 239 -1.3940 2.00000 240 -1.3580 2.00000 241 -1.3570 2.00000 242 -1.3417 2.00000 243 -1.3366 2.00000 244 -1.2647 2.00000 245 -1.2414 2.00000 246 -1.1625 2.00000 247 -1.1226 2.00000 248 -1.1075 2.00000 249 -1.0773 2.00000 250 -1.0630 2.00000 251 -1.0561 2.00000 252 -1.0473 2.00000 253 -1.0326 2.00000 254 -1.0207 2.00000 255 -0.9934 2.00000 256 -0.9368 2.00000 257 -0.9318 2.00000 258 -0.9269 2.00000 259 -0.9193 2.00000 260 -0.9135 2.00000 261 -0.8872 2.00000 262 -0.8813 2.00000 263 -0.8526 2.00000 264 -0.8508 2.00000 265 -0.8228 2.00000 266 -0.8140 2.00000 267 -0.7990 2.00000 268 -0.7958 2.00000 269 -0.7906 2.00000 270 -0.7460 2.00000 271 -0.7285 2.00000 272 -0.7086 2.00000 273 -0.7005 2.00000 274 -0.6876 2.00000 275 -0.6255 2.00000 276 -0.5977 2.00000 277 -0.5567 2.00000 278 -0.5367 2.00000 279 -0.4908 2.00000 280 -0.4831 2.00000 281 5.0030 0.00000 282 5.2118 0.00000 283 5.2461 0.00000 284 6.0382 0.00000 285 6.2525 0.00000 286 6.4210 0.00000 287 6.5705 0.00000 288 6.6637 0.00000 289 6.7361 0.00000 290 6.8014 0.00000 291 7.0203 0.00000 292 7.0751 0.00000 293 7.1508 0.00000 294 7.2120 0.00000 295 7.2964 0.00000 296 7.3715 0.00000 297 7.4563 0.00000 298 7.4674 0.00000 299 7.4827 0.00000 300 7.5049 0.00000 301 7.5357 0.00000 302 7.6696 0.00000 303 7.6698 0.00000 304 7.7455 0.00000 305 7.7748 0.00000 306 7.7844 0.00000 307 7.7910 0.00000 308 7.8610 0.00000 309 7.8705 0.00000 310 7.9147 0.00000 311 7.9516 0.00000 312 7.9692 0.00000 313 8.0331 0.00000 314 8.0679 0.00000 315 8.1159 0.00000 316 8.1660 0.00000 317 8.1971 0.00000 318 8.2221 0.00000 319 8.2356 0.00000 320 8.2380 0.00000 321 8.2858 0.00000 322 8.3299 0.00000 323 8.3497 0.00000 324 8.4058 0.00000 325 8.4373 0.00000 326 8.4582 0.00000 327 8.4701 0.00000 328 8.5065 0.00000 329 8.5583 0.00000 330 8.5714 0.00000 331 8.5845 0.00000 332 8.6581 0.00000 333 8.7144 0.00000 334 8.7193 0.00000 335 8.7287 0.00000 336 8.7575 0.00000 337 8.7671 0.00000 338 8.7900 0.00000 339 8.8003 0.00000 340 8.9281 0.00000 341 8.9404 0.00000 342 8.9499 0.00000 343 8.9539 0.00000 344 9.0141 0.00000 345 9.0277 0.00000 346 9.0332 0.00000 347 9.0628 0.00000 348 9.1583 0.00000 349 9.1809 0.00000 350 9.2107 0.00000 351 9.2572 0.00000 352 9.2632 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9783 2.00000 2 -27.9782 2.00000 3 -27.7566 2.00000 4 -27.7565 2.00000 5 -27.6460 2.00000 6 -27.6460 2.00000 7 -27.6390 2.00000 8 -27.6389 2.00000 9 -23.3721 2.00000 10 -23.3606 2.00000 11 -23.3057 2.00000 12 -23.3015 2.00000 13 -23.1769 2.00000 14 -23.1692 2.00000 15 -23.1152 2.00000 16 -23.1088 2.00000 17 -20.5994 2.00000 18 -20.5970 2.00000 19 -20.2696 2.00000 20 -20.2633 2.00000 21 -19.8528 2.00000 22 -19.8468 2.00000 23 -19.8141 2.00000 24 -19.7650 2.00000 25 -19.7554 2.00000 26 -19.7468 2.00000 27 -19.7235 2.00000 28 -19.7230 2.00000 29 -19.7036 2.00000 30 -19.6678 2.00000 31 -19.6513 2.00000 32 -19.6478 2.00000 33 -19.6061 2.00000 34 -19.6044 2.00000 35 -19.4872 2.00000 36 -19.4108 2.00000 37 -19.3648 2.00000 38 -19.3155 2.00000 39 -19.2087 2.00000 40 -19.1739 2.00000 41 -19.1561 2.00000 42 -19.1380 2.00000 43 -19.0948 2.00000 44 -19.0779 2.00000 45 -19.0728 2.00000 46 -19.0728 2.00000 47 -19.0641 2.00000 48 -19.0567 2.00000 49 -19.0499 2.00000 50 -19.0266 2.00000 51 -18.9975 2.00000 52 -18.9864 2.00000 53 -18.9634 2.00000 54 -18.9382 2.00000 55 -18.9267 2.00000 56 -18.9060 2.00000 57 -18.8947 2.00000 58 -18.8921 2.00000 59 -18.8514 2.00000 60 -18.8331 2.00000 61 -18.7965 2.00000 62 -18.7821 2.00000 63 -13.4595 2.00000 64 -13.4591 2.00000 65 -13.0285 2.00000 66 -13.0264 2.00000 67 -12.9797 2.00000 68 -12.9782 2.00000 69 -12.8498 2.00000 70 -12.8476 2.00000 71 -11.5066 2.00000 72 -11.5057 2.00000 73 -11.4844 2.00000 74 -11.4827 2.00000 75 -11.4554 2.00000 76 -11.4549 2.00000 77 -11.2889 2.00000 78 -11.2861 2.00000 79 -11.2674 2.00000 80 -11.2626 2.00000 81 -11.2563 2.00000 82 -11.2562 2.00000 83 -11.2378 2.00000 84 -11.2342 2.00000 85 -11.1915 2.00000 86 -11.1889 2.00000 87 -11.1585 2.00000 88 -11.1557 2.00000 89 -11.1453 2.00000 90 -11.1442 2.00000 91 -11.1403 2.00000 92 -11.1372 2.00000 93 -11.1260 2.00000 94 -11.1251 2.00000 95 -9.3992 2.00000 96 -9.2465 2.00000 97 -9.1764 2.00000 98 -9.1670 2.00000 99 -8.9862 2.00000 100 -8.9555 2.00000 101 -8.9450 2.00000 102 -8.7925 2.00000 103 -8.3648 2.00000 104 -8.3598 2.00000 105 -8.2374 2.00000 106 -8.2300 2.00000 107 -7.7982 2.00000 108 -7.7974 2.00000 109 -7.7962 2.00000 110 -7.7943 2.00000 111 -7.6535 2.00000 112 -7.6013 2.00000 113 -7.5869 2.00000 114 -7.5780 2.00000 115 -7.5432 2.00000 116 -7.4988 2.00000 117 -7.4899 2.00000 118 -7.4747 2.00000 119 -7.4681 2.00000 120 -7.4037 2.00000 121 -7.3803 2.00000 122 -7.3118 2.00000 123 -7.2877 2.00000 124 -7.2114 2.00000 125 -7.0493 2.00000 126 -7.0085 2.00000 127 -6.8898 2.00000 128 -6.8641 2.00000 129 -6.7404 2.00000 130 -6.7351 2.00000 131 -6.6337 2.00000 132 -6.5890 2.00000 133 -6.5676 2.00000 134 -6.4962 2.00000 135 -6.4936 2.00000 136 -6.4156 2.00000 137 -6.3737 2.00000 138 -6.3608 2.00000 139 -6.3372 2.00000 140 -6.3134 2.00000 141 -6.2865 2.00000 142 -6.1763 2.00000 143 -6.1735 2.00000 144 -6.1456 2.00000 145 -5.9833 2.00000 146 -5.9808 2.00000 147 -5.8082 2.00000 148 -5.7394 2.00000 149 -5.5342 2.00000 150 -5.5315 2.00000 151 -5.4205 2.00000 152 -5.3271 2.00000 153 -5.2875 2.00000 154 -5.2650 2.00000 155 -5.0028 2.00000 156 -4.9213 2.00000 157 -4.8658 2.00000 158 -4.7108 2.00000 159 -4.6990 2.00000 160 -4.6760 2.00000 161 -4.5607 2.00000 162 -4.4961 2.00000 163 -4.4309 2.00000 164 -4.3531 2.00000 165 -4.2561 2.00000 166 -4.2382 2.00000 167 -4.1272 2.00000 168 -4.0633 2.00000 169 -3.9114 2.00000 170 -3.8903 2.00000 171 -3.6531 2.00000 172 -3.5857 2.00000 173 -3.5686 2.00000 174 -3.5653 2.00000 175 -3.5084 2.00000 176 -3.4686 2.00000 177 -3.4479 2.00000 178 -3.4415 2.00000 179 -3.4249 2.00000 180 -3.3969 2.00000 181 -3.2538 2.00000 182 -3.2295 2.00000 183 -3.2199 2.00000 184 -3.2087 2.00000 185 -3.1922 2.00000 186 -3.1874 2.00000 187 -3.1694 2.00000 188 -3.1267 2.00000 189 -3.1192 2.00000 190 -3.1049 2.00000 191 -3.0843 2.00000 192 -3.0264 2.00000 193 -3.0215 2.00000 194 -2.9797 2.00000 195 -2.9565 2.00000 196 -2.9047 2.00000 197 -2.8662 2.00000 198 -2.8607 2.00000 199 -2.8598 2.00000 200 -2.7949 2.00000 201 -2.7301 2.00000 202 -2.7083 2.00000 203 -2.6740 2.00000 204 -2.6682 2.00000 205 -2.6568 2.00000 206 -2.6039 2.00000 207 -2.5773 2.00000 208 -2.5599 2.00000 209 -2.4569 2.00000 210 -2.4247 2.00000 211 -2.4245 2.00000 212 -2.4143 2.00000 213 -2.3332 2.00000 214 -2.3005 2.00000 215 -2.2712 2.00000 216 -2.2618 2.00000 217 -2.2272 2.00000 218 -2.2105 2.00000 219 -2.1029 2.00000 220 -2.0813 2.00000 221 -2.0074 2.00000 222 -1.9563 2.00000 223 -1.8565 2.00000 224 -1.8344 2.00000 225 -1.8261 2.00000 226 -1.8143 2.00000 227 -1.8080 2.00000 228 -1.6910 2.00000 229 -1.6909 2.00000 230 -1.6642 2.00000 231 -1.6577 2.00000 232 -1.6350 2.00000 233 -1.6291 2.00000 234 -1.6082 2.00000 235 -1.6030 2.00000 236 -1.5713 2.00000 237 -1.5276 2.00000 238 -1.4864 2.00000 239 -1.3693 2.00000 240 -1.3672 2.00000 241 -1.3623 2.00000 242 -1.3274 2.00000 243 -1.2600 2.00000 244 -1.2449 2.00000 245 -1.1850 2.00000 246 -1.1619 2.00000 247 -1.1522 2.00000 248 -1.1372 2.00000 249 -1.0984 2.00000 250 -1.0760 2.00000 251 -1.0593 2.00000 252 -1.0522 2.00000 253 -1.0127 2.00000 254 -1.0006 2.00000 255 -0.9919 2.00000 256 -0.9793 2.00000 257 -0.9646 2.00000 258 -0.9376 2.00000 259 -0.9254 2.00000 260 -0.9246 2.00000 261 -0.9046 2.00000 262 -0.8681 2.00000 263 -0.8586 2.00000 264 -0.8486 2.00000 265 -0.8335 2.00000 266 -0.8252 2.00000 267 -0.8056 2.00000 268 -0.7962 2.00000 269 -0.7749 2.00000 270 -0.7648 2.00000 271 -0.7636 2.00000 272 -0.7352 2.00000 273 -0.7039 2.00000 274 -0.6576 2.00000 275 -0.6026 2.00000 276 -0.5698 2.00000 277 -0.5626 2.00000 278 -0.5592 2.00000 279 -0.5020 2.00000 280 -0.4707 2.00000 281 5.0638 0.00000 282 5.2071 0.00000 283 5.9463 0.00000 284 6.0347 0.00000 285 6.0664 0.00000 286 6.1482 0.00000 287 6.5967 0.00000 288 6.6362 0.00000 289 6.7143 0.00000 290 6.8652 0.00000 291 6.9096 0.00000 292 6.9957 0.00000 293 7.0352 0.00000 294 7.0571 0.00000 295 7.2511 0.00000 296 7.2819 0.00000 297 7.2906 0.00000 298 7.4459 0.00000 299 7.4637 0.00000 300 7.4920 0.00000 301 7.5518 0.00000 302 7.5798 0.00000 303 7.6317 0.00000 304 7.7188 0.00000 305 7.7297 0.00000 306 7.7332 0.00000 307 7.8528 0.00000 308 7.8760 0.00000 309 7.9322 0.00000 310 7.9753 0.00000 311 7.9864 0.00000 312 8.0197 0.00000 313 8.0325 0.00000 314 8.0559 0.00000 315 8.0862 0.00000 316 8.1191 0.00000 317 8.1310 0.00000 318 8.1874 0.00000 319 8.2569 0.00000 320 8.2882 0.00000 321 8.3051 0.00000 322 8.3308 0.00000 323 8.4057 0.00000 324 8.4280 0.00000 325 8.5124 0.00000 326 8.5158 0.00000 327 8.5223 0.00000 328 8.5304 0.00000 329 8.5480 0.00000 330 8.6494 0.00000 331 8.6518 0.00000 332 8.6794 0.00000 333 8.7006 0.00000 334 8.7327 0.00000 335 8.8199 0.00000 336 8.8228 0.00000 337 8.8514 0.00000 338 8.8561 0.00000 339 8.9132 0.00000 340 8.9365 0.00000 341 8.9557 0.00000 342 8.9724 0.00000 343 8.9864 0.00000 344 9.0552 0.00000 345 9.0624 0.00000 346 9.0916 0.00000 347 9.1260 0.00000 348 9.1321 0.00000 349 9.1458 0.00000 350 9.1578 0.00000 351 9.2565 0.00000 352 9.2716 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9783 2.00000 2 -27.9783 2.00000 3 -27.7566 2.00000 4 -27.7566 2.00000 5 -27.6460 2.00000 6 -27.6460 2.00000 7 -27.6389 2.00000 8 -27.6389 2.00000 9 -23.3713 2.00000 10 -23.3616 2.00000 11 -23.3068 2.00000 12 -23.3005 2.00000 13 -23.1775 2.00000 14 -23.1686 2.00000 15 -23.1147 2.00000 16 -23.1095 2.00000 17 -20.5996 2.00000 18 -20.5971 2.00000 19 -20.2697 2.00000 20 -20.2635 2.00000 21 -19.8542 2.00000 22 -19.8499 2.00000 23 -19.8039 2.00000 24 -19.7685 2.00000 25 -19.7595 2.00000 26 -19.7450 2.00000 27 -19.7225 2.00000 28 -19.7206 2.00000 29 -19.7107 2.00000 30 -19.6652 2.00000 31 -19.6506 2.00000 32 -19.6500 2.00000 33 -19.6052 2.00000 34 -19.6048 2.00000 35 -19.4857 2.00000 36 -19.4121 2.00000 37 -19.3656 2.00000 38 -19.3135 2.00000 39 -19.2087 2.00000 40 -19.1794 2.00000 41 -19.1585 2.00000 42 -19.1327 2.00000 43 -19.0914 2.00000 44 -19.0779 2.00000 45 -19.0756 2.00000 46 -19.0736 2.00000 47 -19.0626 2.00000 48 -19.0567 2.00000 49 -19.0458 2.00000 50 -19.0313 2.00000 51 -18.9997 2.00000 52 -18.9855 2.00000 53 -18.9634 2.00000 54 -18.9366 2.00000 55 -18.9278 2.00000 56 -18.9055 2.00000 57 -18.8936 2.00000 58 -18.8934 2.00000 59 -18.8503 2.00000 60 -18.8345 2.00000 61 -18.7973 2.00000 62 -18.7817 2.00000 63 -13.4595 2.00000 64 -13.4591 2.00000 65 -13.0281 2.00000 66 -13.0269 2.00000 67 -12.9792 2.00000 68 -12.9786 2.00000 69 -12.8487 2.00000 70 -12.8484 2.00000 71 -11.5065 2.00000 72 -11.5060 2.00000 73 -11.4840 2.00000 74 -11.4830 2.00000 75 -11.4553 2.00000 76 -11.4549 2.00000 77 -11.2875 2.00000 78 -11.2875 2.00000 79 -11.2667 2.00000 80 -11.2660 2.00000 81 -11.2550 2.00000 82 -11.2547 2.00000 83 -11.2366 2.00000 84 -11.2365 2.00000 85 -11.1902 2.00000 86 -11.1900 2.00000 87 -11.1573 2.00000 88 -11.1571 2.00000 89 -11.1449 2.00000 90 -11.1447 2.00000 91 -11.1389 2.00000 92 -11.1388 2.00000 93 -11.1255 2.00000 94 -11.1253 2.00000 95 -9.4036 2.00000 96 -9.2257 2.00000 97 -9.1828 2.00000 98 -9.1638 2.00000 99 -8.9821 2.00000 100 -8.9658 2.00000 101 -8.9600 2.00000 102 -8.7841 2.00000 103 -8.3652 2.00000 104 -8.3605 2.00000 105 -8.2369 2.00000 106 -8.2279 2.00000 107 -7.8063 2.00000 108 -7.7993 2.00000 109 -7.7958 2.00000 110 -7.7793 2.00000 111 -7.6506 2.00000 112 -7.6318 2.00000 113 -7.5866 2.00000 114 -7.5508 2.00000 115 -7.5428 2.00000 116 -7.5143 2.00000 117 -7.4889 2.00000 118 -7.4801 2.00000 119 -7.4273 2.00000 120 -7.4267 2.00000 121 -7.3748 2.00000 122 -7.3114 2.00000 123 -7.3012 2.00000 124 -7.1955 2.00000 125 -7.0976 2.00000 126 -6.9950 2.00000 127 -6.8850 2.00000 128 -6.8710 2.00000 129 -6.7100 2.00000 130 -6.6835 2.00000 131 -6.6601 2.00000 132 -6.6471 2.00000 133 -6.5226 2.00000 134 -6.5187 2.00000 135 -6.5019 2.00000 136 -6.4257 2.00000 137 -6.3672 2.00000 138 -6.3532 2.00000 139 -6.3464 2.00000 140 -6.3135 2.00000 141 -6.2498 2.00000 142 -6.1768 2.00000 143 -6.1736 2.00000 144 -6.1706 2.00000 145 -5.9982 2.00000 146 -5.9644 2.00000 147 -5.7887 2.00000 148 -5.7585 2.00000 149 -5.5313 2.00000 150 -5.5106 2.00000 151 -5.4220 2.00000 152 -5.3268 2.00000 153 -5.3028 2.00000 154 -5.2776 2.00000 155 -4.9676 2.00000 156 -4.9657 2.00000 157 -4.8332 2.00000 158 -4.7439 2.00000 159 -4.7047 2.00000 160 -4.6378 2.00000 161 -4.5559 2.00000 162 -4.4906 2.00000 163 -4.4594 2.00000 164 -4.3539 2.00000 165 -4.2547 2.00000 166 -4.2503 2.00000 167 -4.1276 2.00000 168 -4.0656 2.00000 169 -3.9012 2.00000 170 -3.8915 2.00000 171 -3.6563 2.00000 172 -3.6086 2.00000 173 -3.5881 2.00000 174 -3.5098 2.00000 175 -3.5015 2.00000 176 -3.4954 2.00000 177 -3.4407 2.00000 178 -3.4379 2.00000 179 -3.4283 2.00000 180 -3.3999 2.00000 181 -3.2640 2.00000 182 -3.2184 2.00000 183 -3.2167 2.00000 184 -3.2027 2.00000 185 -3.1772 2.00000 186 -3.1714 2.00000 187 -3.1581 2.00000 188 -3.1294 2.00000 189 -3.1292 2.00000 190 -3.1137 2.00000 191 -3.0980 2.00000 192 -3.0535 2.00000 193 -3.0473 2.00000 194 -2.9330 2.00000 195 -2.9179 2.00000 196 -2.9157 2.00000 197 -2.8800 2.00000 198 -2.8467 2.00000 199 -2.8225 2.00000 200 -2.7962 2.00000 201 -2.7309 2.00000 202 -2.7308 2.00000 203 -2.7064 2.00000 204 -2.6899 2.00000 205 -2.6350 2.00000 206 -2.6246 2.00000 207 -2.5866 2.00000 208 -2.5758 2.00000 209 -2.4350 2.00000 210 -2.4158 2.00000 211 -2.3965 2.00000 212 -2.3681 2.00000 213 -2.3352 2.00000 214 -2.3280 2.00000 215 -2.2790 2.00000 216 -2.2536 2.00000 217 -2.2372 2.00000 218 -2.2365 2.00000 219 -2.1022 2.00000 220 -2.0848 2.00000 221 -2.0055 2.00000 222 -1.9541 2.00000 223 -1.8519 2.00000 224 -1.8459 2.00000 225 -1.8312 2.00000 226 -1.8296 2.00000 227 -1.8015 2.00000 228 -1.7094 2.00000 229 -1.6806 2.00000 230 -1.6584 2.00000 231 -1.6560 2.00000 232 -1.6346 2.00000 233 -1.6106 2.00000 234 -1.6079 2.00000 235 -1.6061 2.00000 236 -1.5470 2.00000 237 -1.5223 2.00000 238 -1.5181 2.00000 239 -1.3784 2.00000 240 -1.3581 2.00000 241 -1.3510 2.00000 242 -1.3442 2.00000 243 -1.2606 2.00000 244 -1.2527 2.00000 245 -1.2154 2.00000 246 -1.1655 2.00000 247 -1.1289 2.00000 248 -1.1069 2.00000 249 -1.0852 2.00000 250 -1.0849 2.00000 251 -1.0689 2.00000 252 -1.0526 2.00000 253 -1.0256 2.00000 254 -1.0163 2.00000 255 -0.9801 2.00000 256 -0.9682 2.00000 257 -0.9603 2.00000 258 -0.9373 2.00000 259 -0.9221 2.00000 260 -0.9071 2.00000 261 -0.8874 2.00000 262 -0.8755 2.00000 263 -0.8566 2.00000 264 -0.8550 2.00000 265 -0.8417 2.00000 266 -0.8294 2.00000 267 -0.8023 2.00000 268 -0.7885 2.00000 269 -0.7804 2.00000 270 -0.7586 2.00000 271 -0.7525 2.00000 272 -0.7507 2.00000 273 -0.6971 2.00000 274 -0.6881 2.00000 275 -0.6261 2.00000 276 -0.5735 2.00000 277 -0.5568 2.00000 278 -0.5231 2.00000 279 -0.5006 2.00000 280 -0.4900 2.00000 281 5.2018 0.00000 282 5.3673 0.00000 283 5.6436 0.00000 284 5.6948 0.00000 285 6.2768 0.00000 286 6.3289 0.00000 287 6.4051 0.00000 288 6.4886 0.00000 289 6.7507 0.00000 290 6.8308 0.00000 291 6.8978 0.00000 292 7.0875 0.00000 293 7.1299 0.00000 294 7.2316 0.00000 295 7.2482 0.00000 296 7.3087 0.00000 297 7.3097 0.00000 298 7.4023 0.00000 299 7.4402 0.00000 300 7.5386 0.00000 301 7.5444 0.00000 302 7.5536 0.00000 303 7.6466 0.00000 304 7.7531 0.00000 305 7.7824 0.00000 306 7.8072 0.00000 307 7.8285 0.00000 308 7.9104 0.00000 309 7.9299 0.00000 310 7.9564 0.00000 311 7.9896 0.00000 312 8.0284 0.00000 313 8.0370 0.00000 314 8.0627 0.00000 315 8.0969 0.00000 316 8.1132 0.00000 317 8.1366 0.00000 318 8.1738 0.00000 319 8.2007 0.00000 320 8.2280 0.00000 321 8.2761 0.00000 322 8.2996 0.00000 323 8.3473 0.00000 324 8.4459 0.00000 325 8.4518 0.00000 326 8.4619 0.00000 327 8.4942 0.00000 328 8.5464 0.00000 329 8.5931 0.00000 330 8.6112 0.00000 331 8.6694 0.00000 332 8.6823 0.00000 333 8.7279 0.00000 334 8.7510 0.00000 335 8.7927 0.00000 336 8.7964 0.00000 337 8.8061 0.00000 338 8.8434 0.00000 339 8.8826 0.00000 340 8.8986 0.00000 341 8.9778 0.00000 342 9.0038 0.00000 343 9.0324 0.00000 344 9.0410 0.00000 345 9.0638 0.00000 346 9.0985 0.00000 347 9.1291 0.00000 348 9.1510 0.00000 349 9.1843 0.00000 350 9.2093 0.00000 351 9.2708 0.00000 352 9.2998 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9783 2.00000 2 -27.9783 2.00000 3 -27.7566 2.00000 4 -27.7565 2.00000 5 -27.6460 2.00000 6 -27.6460 2.00000 7 -27.6390 2.00000 8 -27.6389 2.00000 9 -23.3704 2.00000 10 -23.3624 2.00000 11 -23.3077 2.00000 12 -23.2996 2.00000 13 -23.1781 2.00000 14 -23.1680 2.00000 15 -23.1141 2.00000 16 -23.1102 2.00000 17 -20.5996 2.00000 18 -20.5970 2.00000 19 -20.2696 2.00000 20 -20.2635 2.00000 21 -19.8574 2.00000 22 -19.8492 2.00000 23 -19.7929 2.00000 24 -19.7689 2.00000 25 -19.7683 2.00000 26 -19.7404 2.00000 27 -19.7266 2.00000 28 -19.7238 2.00000 29 -19.7118 2.00000 30 -19.6582 2.00000 31 -19.6576 2.00000 32 -19.6447 2.00000 33 -19.6053 2.00000 34 -19.6044 2.00000 35 -19.4864 2.00000 36 -19.4138 2.00000 37 -19.3664 2.00000 38 -19.3104 2.00000 39 -19.2086 2.00000 40 -19.1834 2.00000 41 -19.1629 2.00000 42 -19.1265 2.00000 43 -19.0889 2.00000 44 -19.0775 2.00000 45 -19.0739 2.00000 46 -19.0727 2.00000 47 -19.0657 2.00000 48 -19.0604 2.00000 49 -19.0407 2.00000 50 -19.0299 2.00000 51 -19.0047 2.00000 52 -18.9846 2.00000 53 -18.9637 2.00000 54 -18.9365 2.00000 55 -18.9289 2.00000 56 -18.9058 2.00000 57 -18.8945 2.00000 58 -18.8915 2.00000 59 -18.8485 2.00000 60 -18.8358 2.00000 61 -18.7979 2.00000 62 -18.7813 2.00000 63 -13.4599 2.00000 64 -13.4588 2.00000 65 -13.0277 2.00000 66 -13.0274 2.00000 67 -12.9789 2.00000 68 -12.9787 2.00000 69 -12.8499 2.00000 70 -12.8472 2.00000 71 -11.5064 2.00000 72 -11.5063 2.00000 73 -11.4854 2.00000 74 -11.4816 2.00000 75 -11.4552 2.00000 76 -11.4551 2.00000 77 -11.2888 2.00000 78 -11.2861 2.00000 79 -11.2667 2.00000 80 -11.2639 2.00000 81 -11.2571 2.00000 82 -11.2560 2.00000 83 -11.2385 2.00000 84 -11.2336 2.00000 85 -11.1911 2.00000 86 -11.1900 2.00000 87 -11.1588 2.00000 88 -11.1553 2.00000 89 -11.1466 2.00000 90 -11.1434 2.00000 91 -11.1409 2.00000 92 -11.1365 2.00000 93 -11.1260 2.00000 94 -11.1248 2.00000 95 -9.4070 2.00000 96 -9.2149 2.00000 97 -9.1630 2.00000 98 -9.1625 2.00000 99 -9.0348 2.00000 100 -8.9723 2.00000 101 -8.9342 2.00000 102 -8.7773 2.00000 103 -8.3667 2.00000 104 -8.3623 2.00000 105 -8.2361 2.00000 106 -8.2262 2.00000 107 -7.8081 2.00000 108 -7.8042 2.00000 109 -7.7904 2.00000 110 -7.7606 2.00000 111 -7.6508 2.00000 112 -7.6479 2.00000 113 -7.5752 2.00000 114 -7.5600 2.00000 115 -7.5535 2.00000 116 -7.5215 2.00000 117 -7.5082 2.00000 118 -7.4437 2.00000 119 -7.4188 2.00000 120 -7.4068 2.00000 121 -7.4042 2.00000 122 -7.3291 2.00000 123 -7.3022 2.00000 124 -7.2074 2.00000 125 -7.0763 2.00000 126 -6.9834 2.00000 127 -6.8533 2.00000 128 -6.8453 2.00000 129 -6.7585 2.00000 130 -6.7392 2.00000 131 -6.6673 2.00000 132 -6.5852 2.00000 133 -6.5610 2.00000 134 -6.5300 2.00000 135 -6.4838 2.00000 136 -6.4234 2.00000 137 -6.3720 2.00000 138 -6.3386 2.00000 139 -6.3351 2.00000 140 -6.3116 2.00000 141 -6.2414 2.00000 142 -6.2152 2.00000 143 -6.1721 2.00000 144 -6.1470 2.00000 145 -6.0180 2.00000 146 -5.9400 2.00000 147 -5.7792 2.00000 148 -5.7747 2.00000 149 -5.5286 2.00000 150 -5.4899 2.00000 151 -5.4228 2.00000 152 -5.3428 2.00000 153 -5.3272 2.00000 154 -5.2518 2.00000 155 -4.9954 2.00000 156 -4.9467 2.00000 157 -4.8032 2.00000 158 -4.7981 2.00000 159 -4.6896 2.00000 160 -4.6112 2.00000 161 -4.5480 2.00000 162 -4.5052 2.00000 163 -4.4662 2.00000 164 -4.3689 2.00000 165 -4.2724 2.00000 166 -4.2318 2.00000 167 -4.1405 2.00000 168 -4.0567 2.00000 169 -3.8939 2.00000 170 -3.8873 2.00000 171 -3.6583 2.00000 172 -3.6490 2.00000 173 -3.5480 2.00000 174 -3.5057 2.00000 175 -3.4970 2.00000 176 -3.4952 2.00000 177 -3.4520 2.00000 178 -3.4398 2.00000 179 -3.4348 2.00000 180 -3.4072 2.00000 181 -3.2322 2.00000 182 -3.2202 2.00000 183 -3.2128 2.00000 184 -3.2097 2.00000 185 -3.1845 2.00000 186 -3.1723 2.00000 187 -3.1329 2.00000 188 -3.1162 2.00000 189 -3.1114 2.00000 190 -3.0999 2.00000 191 -3.0698 2.00000 192 -3.0507 2.00000 193 -3.0446 2.00000 194 -3.0152 2.00000 195 -2.9819 2.00000 196 -2.9047 2.00000 197 -2.8764 2.00000 198 -2.8381 2.00000 199 -2.8008 2.00000 200 -2.7919 2.00000 201 -2.7201 2.00000 202 -2.7145 2.00000 203 -2.6973 2.00000 204 -2.6789 2.00000 205 -2.6695 2.00000 206 -2.5952 2.00000 207 -2.5807 2.00000 208 -2.5722 2.00000 209 -2.4663 2.00000 210 -2.4309 2.00000 211 -2.4012 2.00000 212 -2.3768 2.00000 213 -2.3545 2.00000 214 -2.3022 2.00000 215 -2.2682 2.00000 216 -2.2501 2.00000 217 -2.2483 2.00000 218 -2.2270 2.00000 219 -2.0993 2.00000 220 -2.0854 2.00000 221 -2.0158 2.00000 222 -1.9579 2.00000 223 -1.8638 2.00000 224 -1.8446 2.00000 225 -1.8422 2.00000 226 -1.8295 2.00000 227 -1.7959 2.00000 228 -1.7082 2.00000 229 -1.6847 2.00000 230 -1.6526 2.00000 231 -1.6468 2.00000 232 -1.6373 2.00000 233 -1.6057 2.00000 234 -1.6044 2.00000 235 -1.5929 2.00000 236 -1.5577 2.00000 237 -1.5284 2.00000 238 -1.5026 2.00000 239 -1.3837 2.00000 240 -1.3653 2.00000 241 -1.3550 2.00000 242 -1.3497 2.00000 243 -1.2870 2.00000 244 -1.2738 2.00000 245 -1.1913 2.00000 246 -1.1622 2.00000 247 -1.1121 2.00000 248 -1.1110 2.00000 249 -1.0854 2.00000 250 -1.0641 2.00000 251 -1.0584 2.00000 252 -1.0562 2.00000 253 -1.0354 2.00000 254 -1.0053 2.00000 255 -0.9846 2.00000 256 -0.9693 2.00000 257 -0.9556 2.00000 258 -0.9352 2.00000 259 -0.9203 2.00000 260 -0.9026 2.00000 261 -0.8899 2.00000 262 -0.8568 2.00000 263 -0.8559 2.00000 264 -0.8555 2.00000 265 -0.8518 2.00000 266 -0.8287 2.00000 267 -0.8179 2.00000 268 -0.8164 2.00000 269 -0.7815 2.00000 270 -0.7550 2.00000 271 -0.7460 2.00000 272 -0.7399 2.00000 273 -0.6900 2.00000 274 -0.6895 2.00000 275 -0.6402 2.00000 276 -0.5902 2.00000 277 -0.5486 2.00000 278 -0.5313 2.00000 279 -0.4857 2.00000 280 -0.4845 2.00000 281 5.2866 0.00000 282 5.4023 0.00000 283 5.7047 0.00000 284 5.8126 0.00000 285 5.8823 0.00000 286 6.1216 0.00000 287 6.4338 0.00000 288 6.5919 0.00000 289 6.6398 0.00000 290 6.7964 0.00000 291 7.0755 0.00000 292 7.0961 0.00000 293 7.1719 0.00000 294 7.2482 0.00000 295 7.2538 0.00000 296 7.2652 0.00000 297 7.3855 0.00000 298 7.4336 0.00000 299 7.4560 0.00000 300 7.4890 0.00000 301 7.6002 0.00000 302 7.7006 0.00000 303 7.7455 0.00000 304 7.7528 0.00000 305 7.7548 0.00000 306 7.8205 0.00000 307 7.8576 0.00000 308 7.8779 0.00000 309 7.9002 0.00000 310 7.9746 0.00000 311 7.9814 0.00000 312 8.0432 0.00000 313 8.0531 0.00000 314 8.0669 0.00000 315 8.0789 0.00000 316 8.1472 0.00000 317 8.1481 0.00000 318 8.1592 0.00000 319 8.2013 0.00000 320 8.2189 0.00000 321 8.2272 0.00000 322 8.2615 0.00000 323 8.2854 0.00000 324 8.2958 0.00000 325 8.4435 0.00000 326 8.5083 0.00000 327 8.5165 0.00000 328 8.6089 0.00000 329 8.6172 0.00000 330 8.6178 0.00000 331 8.6734 0.00000 332 8.6770 0.00000 333 8.7094 0.00000 334 8.7132 0.00000 335 8.7528 0.00000 336 8.7710 0.00000 337 8.7715 0.00000 338 8.7722 0.00000 339 8.8350 0.00000 340 8.9607 0.00000 341 8.9756 0.00000 342 8.9952 0.00000 343 9.0510 0.00000 344 9.0854 0.00000 345 9.1054 0.00000 346 9.1239 0.00000 347 9.1287 0.00000 348 9.1809 0.00000 349 9.1866 0.00000 350 9.2210 0.00000 351 9.2664 0.00000 352 9.3565 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.154 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.154 -2.163 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.723 0.000 -0.000 -16.478 0.000 -0.000 -0.000 -0.001 0.000 -16.726 0.002 0.000 -16.480 0.002 -0.002 -0.003 -0.000 0.002 -16.725 -0.000 0.002 -16.479 0.000 0.000 -16.478 0.000 -0.000 -16.229 0.000 -0.000 -0.000 -0.001 0.000 -16.480 0.002 0.000 -16.231 0.002 -0.002 -0.003 -0.000 0.002 -16.479 -0.000 0.002 -16.230 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.002 0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.049 0.000 0.010 0.050 0.000 0.000 0.001 -0.001 0.000 -0.006 0.227 0.000 0.064 0.074 0.000 -0.057 -0.046 0.000 0.000 0.002 0.001 -0.001 0.000 0.000 3.400 0.000 0.000 -1.374 0.000 0.000 0.044 0.009 0.000 0.000 0.000 -0.010 0.064 0.000 3.324 0.059 0.000 -1.328 -0.041 0.000 0.000 0.030 -0.009 -0.010 -0.049 0.074 0.000 0.059 3.311 0.000 -0.041 -1.302 0.000 0.000 -0.029 -0.017 0.004 0.000 0.000 -1.374 0.000 0.000 1.359 0.000 0.000 -0.034 -0.008 0.000 0.000 0.000 0.010 -0.057 0.000 -1.328 -0.041 0.000 1.341 0.024 0.000 0.000 -0.025 0.013 0.009 0.050 -0.046 0.000 -0.041 -1.302 0.000 0.024 1.303 0.000 0.000 0.022 0.015 0.001 0.000 0.000 0.044 0.000 0.000 -0.034 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.030 -0.029 0.000 -0.025 0.022 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.009 -0.017 0.000 0.013 0.015 0.000 0.000 0.002 0.003 -0.000 0.000 -0.001 0.000 -0.010 0.004 0.000 0.009 0.001 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2964691 Edisp (eV): -12.31042 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1148.62678 1148.62678 1148.62678 Ewald -5187.28977 -7803.65512 -7938.59554 -0.00000 -0.00000 320.85383 Hartree 5837.48510 4118.09626 4152.12193 -0.00002 0.00001 289.51210 E(xc) -2508.31195 -2513.78702 -2513.55343 0.00016 0.00001 0.59413 Local -8863.08046 -4743.67620 -4619.34252 0.00183 0.00001 -626.58170 n-local -687.23715 -694.00327 -697.35091 -0.01362 -0.00051 -1.30048 augment 153.98783 167.05224 164.39144 -0.00125 -0.00013 1.91275 Kinetic 10118.24433 10334.95253 10316.61813 0.06068 0.00535 15.03585 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.04319 -13.26250 -13.97746 -0.00000 0.00000 0.28051 ------------------------------------------------------------------------------------- Total -0.61848 0.34371 -1.06157 0.00000 0.00000 0.30698 in kB -0.65916 0.36631 -1.13139 0.00000 0.00000 0.32717 external pressure = -0.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1503.30 direct lattice vectors reciprocal lattice vectors 19.491336330 0.000000000 -0.070141840 0.051321192 -0.061051829 0.004542510 9.745668165 8.189762843 -0.035070920 0.000000000 0.122103658 0.000000000 -0.833817074 0.000000000 9.420449409 0.000382122 0.000000000 0.106185870 length of vectors 19.491462536 12.729944751 9.457278571 0.079886325 0.122103658 0.106186558 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.143E+03 0.641E-05 0.553E+02 0.141E+03 0.611E-11 -.557E+02 0.118E+01 0.136E-19 0.303E+00 0.111E-01 0.475E-06 -.557E-03 0.143E+03 -.641E-05 -.553E+02 -.141E+03 -.611E-11 0.557E+02 -.118E+01 -.136E-19 -.303E+00 -.111E-01 -.475E-06 0.557E-03 -.146E+03 -.253E-05 0.695E+02 0.145E+03 -.881E-12 -.695E+02 0.111E+01 0.000E+00 -.681E-01 -.620E-02 -.424E-06 -.201E-02 0.146E+03 0.253E-05 -.695E+02 -.145E+03 0.869E-12 0.695E+02 -.111E+01 0.000E+00 0.681E-01 0.620E-02 0.424E-06 0.201E-02 -.342E+02 -.781E+02 -.690E+02 0.336E+02 0.774E+02 0.692E+02 0.574E+00 0.675E+00 -.189E+00 0.902E-02 -.117E-02 0.309E-02 0.342E+02 -.781E+02 0.690E+02 -.336E+02 0.774E+02 -.692E+02 -.574E+00 0.675E+00 0.189E+00 -.902E-02 -.117E-02 -.309E-02 0.342E+02 0.781E+02 0.690E+02 -.336E+02 -.774E+02 -.692E+02 -.574E+00 -.675E+00 0.189E+00 -.902E-02 0.117E-02 -.309E-02 -.342E+02 0.781E+02 -.690E+02 0.336E+02 -.774E+02 0.692E+02 0.574E+00 -.675E+00 -.189E+00 0.902E-02 0.117E-02 0.309E-02 -.142E-12 0.166E-13 -.284E-11 0.582E-13 -.326E-13 -.146E-12 -.827E-24 0.000E+00 0.000E+00 -.232E-12 -.822E-12 -.157E-11 0.359E-13 0.952E-15 0.717E-14 0.676E-12 -.232E-13 0.108E-12 0.352E-23 0.000E+00 0.000E+00 -.312E-12 -.363E-12 0.351E-13 -.422E-13 -.346E-13 -.248E-13 0.141E-12 0.995E-13 0.118E-13 -.233E-23 0.000E+00 0.000E+00 -.710E-12 0.511E-13 -.224E-13 -.677E-12 -.342E-12 0.209E-11 0.113E-12 -.947E-13 -.160E-12 -.143E-23 0.000E+00 0.000E+00 0.283E-12 0.377E-12 -.690E-13 0.259E+01 0.240E+01 -.903E+00 -.260E+01 -.214E+01 0.615E+00 0.132E-01 -.248E+00 0.225E+00 0.253E-03 -.270E-02 -.149E-03 -.259E+01 0.240E+01 0.903E+00 0.260E+01 -.214E+01 -.615E+00 -.132E-01 -.248E+00 -.225E+00 -.253E-03 -.270E-02 0.149E-03 -.259E+01 -.240E+01 0.903E+00 0.260E+01 0.214E+01 -.615E+00 -.132E-01 0.248E+00 -.225E+00 -.253E-03 0.270E-02 0.149E-03 0.259E+01 -.240E+01 -.903E+00 -.260E+01 0.214E+01 0.615E+00 0.132E-01 0.248E+00 0.225E+00 0.253E-03 0.270E-02 -.149E-03 -.505E+02 0.371E+01 -.377E+01 0.494E+02 -.529E+01 0.330E+01 0.110E+01 0.154E+01 0.524E+00 0.606E-02 -.729E-03 -.161E-02 0.505E+02 0.371E+01 0.377E+01 -.494E+02 -.529E+01 -.330E+01 -.110E+01 0.154E+01 -.524E+00 -.606E-02 -.729E-03 0.161E-02 0.505E+02 -.371E+01 0.377E+01 -.494E+02 0.529E+01 -.330E+01 -.110E+01 -.154E+01 -.524E+00 -.606E-02 0.729E-03 0.161E-02 -.505E+02 -.371E+01 -.377E+01 0.494E+02 0.529E+01 0.330E+01 0.110E+01 -.154E+01 0.524E+00 0.606E-02 0.729E-03 -.161E-02 0.543E+02 -.960E+00 0.361E+01 -.567E+02 0.221E+01 -.285E+01 0.233E+01 -.119E+01 -.695E+00 -.345E-02 -.968E-02 -.130E-02 -.543E+02 -.960E+00 -.361E+01 0.567E+02 0.221E+01 0.285E+01 -.233E+01 -.119E+01 0.695E+00 0.345E-02 -.968E-02 0.130E-02 -.543E+02 0.960E+00 -.361E+01 0.567E+02 -.221E+01 0.285E+01 -.233E+01 0.119E+01 0.695E+00 0.345E-02 0.968E-02 0.130E-02 0.543E+02 0.960E+00 0.361E+01 -.567E+02 -.221E+01 -.285E+01 0.233E+01 0.119E+01 -.695E+00 -.345E-02 0.968E-02 -.130E-02 -.143E+00 -.179E-05 -.525E+02 -.138E+00 0.863E-11 0.526E+02 0.345E+00 -.271E-19 -.199E+00 -.369E-02 -.260E-06 -.355E-02 0.143E+00 0.179E-05 0.525E+02 0.138E+00 -.892E-11 -.526E+02 -.345E+00 0.271E-19 0.199E+00 0.369E-02 0.260E-06 0.355E-02 0.484E+01 0.291E-05 0.675E+02 -.498E+01 0.614E-12 -.679E+02 0.157E+00 0.542E-19 0.481E+00 0.190E-02 -.242E-06 -.120E-02 -.484E+01 -.291E-05 -.675E+02 0.498E+01 -.310E-12 0.679E+02 -.157E+00 -.542E-19 -.481E+00 -.190E-02 0.242E-06 0.120E-02 0.975E+01 -.766E+02 0.377E+02 -.993E+01 0.768E+02 -.381E+02 0.282E+00 -.146E+00 0.287E+00 0.945E-02 -.148E-02 0.182E-02 -.975E+01 -.766E+02 -.377E+02 0.993E+01 0.768E+02 0.381E+02 -.282E+00 -.146E+00 -.287E+00 -.945E-02 -.148E-02 -.182E-02 -.975E+01 0.766E+02 -.377E+02 0.993E+01 -.768E+02 0.381E+02 -.282E+00 0.146E+00 -.287E+00 -.945E-02 0.148E-02 -.182E-02 0.975E+01 0.766E+02 0.377E+02 -.993E+01 -.768E+02 -.381E+02 0.282E+00 0.146E+00 0.287E+00 0.945E-02 0.148E-02 0.182E-02 0.156E+02 -.198E+03 0.116E+03 -.261E+02 0.232E+03 -.138E+03 0.105E+02 -.339E+02 0.225E+02 -.857E-03 -.113E-02 -.336E-02 -.156E+02 -.198E+03 -.116E+03 0.261E+02 0.232E+03 0.138E+03 -.105E+02 -.339E+02 -.225E+02 0.857E-03 -.113E-02 0.336E-02 -.156E+02 0.198E+03 -.116E+03 0.261E+02 -.232E+03 0.138E+03 -.105E+02 0.339E+02 -.225E+02 0.857E-03 0.113E-02 0.336E-02 0.156E+02 0.198E+03 0.116E+03 -.261E+02 -.232E+03 -.138E+03 0.105E+02 0.339E+02 0.225E+02 -.857E-03 0.113E-02 -.336E-02 0.122E+02 0.208E+03 0.116E+03 -.210E+02 -.243E+03 -.141E+03 0.889E+01 0.348E+02 0.246E+02 0.342E-02 -.765E-02 0.302E-02 -.122E+02 0.208E+03 -.116E+03 0.210E+02 -.243E+03 0.141E+03 -.889E+01 0.348E+02 -.246E+02 -.342E-02 -.765E-02 -.302E-02 -.122E+02 -.208E+03 -.116E+03 0.210E+02 0.243E+03 0.141E+03 -.889E+01 -.348E+02 -.246E+02 -.342E-02 0.765E-02 -.302E-02 0.122E+02 -.208E+03 0.116E+03 -.210E+02 0.243E+03 -.141E+03 0.889E+01 -.348E+02 0.246E+02 0.342E-02 0.765E-02 0.302E-02 0.303E+02 0.294E+02 -.221E+03 -.431E+02 -.332E+02 0.261E+03 0.129E+02 0.371E+01 -.397E+02 0.721E-02 -.773E-02 -.789E-03 -.303E+02 0.294E+02 0.221E+03 0.431E+02 -.332E+02 -.261E+03 -.129E+02 0.371E+01 0.397E+02 -.721E-02 -.773E-02 0.789E-03 -.303E+02 -.294E+02 0.221E+03 0.431E+02 0.332E+02 -.261E+03 -.129E+02 -.371E+01 0.397E+02 -.721E-02 0.773E-02 0.789E-03 0.303E+02 -.294E+02 -.221E+03 -.431E+02 0.332E+02 0.261E+03 0.129E+02 -.371E+01 -.397E+02 0.721E-02 0.773E-02 -.789E-03 -.111E+02 -.200E+03 0.899E+02 0.381E+01 0.236E+03 -.106E+03 0.730E+01 -.359E+02 0.161E+02 0.595E-02 -.554E-02 -.347E-03 0.111E+02 -.200E+03 -.899E+02 -.381E+01 0.236E+03 0.106E+03 -.730E+01 -.359E+02 -.161E+02 -.595E-02 -.554E-02 0.347E-03 0.111E+02 0.200E+03 -.899E+02 -.381E+01 -.236E+03 0.106E+03 -.730E+01 0.359E+02 -.161E+02 -.595E-02 0.554E-02 0.347E-03 -.111E+02 0.200E+03 0.899E+02 0.381E+01 -.236E+03 -.106E+03 0.730E+01 0.359E+02 0.161E+02 0.595E-02 0.554E-02 -.347E-03 0.792E+01 0.197E+03 0.954E+02 -.171E+02 -.231E+03 -.111E+03 0.921E+01 0.336E+02 0.157E+02 -.109E-02 -.668E-02 0.423E-03 -.792E+01 0.197E+03 -.954E+02 0.171E+02 -.231E+03 0.111E+03 -.921E+01 0.336E+02 -.157E+02 0.109E-02 -.668E-02 -.423E-03 -.792E+01 -.197E+03 -.954E+02 0.171E+02 0.231E+03 0.111E+03 -.921E+01 -.336E+02 -.157E+02 0.109E-02 0.668E-02 -.423E-03 0.792E+01 -.197E+03 0.954E+02 -.171E+02 0.231E+03 -.111E+03 0.921E+01 -.336E+02 0.157E+02 -.109E-02 0.668E-02 0.423E-03 0.198E+02 -.291E+02 -.208E+03 -.321E+02 0.340E+02 0.245E+03 0.123E+02 -.491E+01 -.373E+02 0.993E-03 0.217E-03 -.164E-02 -.198E+02 -.291E+02 0.208E+03 0.321E+02 0.340E+02 -.245E+03 -.123E+02 -.491E+01 0.373E+02 -.993E-03 0.218E-03 0.164E-02 -.198E+02 0.291E+02 0.208E+03 0.321E+02 -.340E+02 -.245E+03 -.123E+02 0.491E+01 0.373E+02 -.993E-03 -.217E-03 0.164E-02 0.198E+02 0.291E+02 -.208E+03 -.321E+02 -.340E+02 0.245E+03 0.123E+02 0.491E+01 -.373E+02 0.993E-03 -.218E-03 -.164E-02 -.245E+03 -.429E+02 -.102E+02 0.285E+03 0.490E+02 0.142E+02 -.402E+02 -.612E+01 -.394E+01 0.894E-03 -.770E-03 0.225E-02 0.245E+03 -.429E+02 0.102E+02 -.285E+03 0.490E+02 -.142E+02 0.402E+02 -.612E+01 0.394E+01 -.894E-03 -.770E-03 -.225E-02 0.245E+03 0.429E+02 0.102E+02 -.285E+03 -.490E+02 -.142E+02 0.402E+02 0.612E+01 0.394E+01 -.894E-03 0.770E-03 -.225E-02 -.245E+03 0.429E+02 -.102E+02 0.285E+03 -.490E+02 0.142E+02 -.402E+02 0.612E+01 -.394E+01 0.894E-03 0.770E-03 0.225E-02 -.278E+03 0.170E+02 0.558E+01 0.325E+03 -.184E+02 -.474E+01 -.468E+02 0.145E+01 -.859E+00 0.225E-02 -.365E-02 -.465E-03 0.278E+03 0.170E+02 -.558E+01 -.325E+03 -.184E+02 0.474E+01 0.468E+02 0.145E+01 0.859E+00 -.225E-02 -.365E-02 0.465E-03 0.278E+03 -.170E+02 -.558E+01 -.325E+03 0.184E+02 0.474E+01 0.468E+02 -.145E+01 0.859E+00 -.225E-02 0.365E-02 0.465E-03 -.278E+03 -.170E+02 0.558E+01 0.325E+03 0.184E+02 -.474E+01 -.468E+02 -.145E+01 -.859E+00 0.225E-02 0.365E-02 -.465E-03 -.585E+01 0.561E-05 -.979E+02 -.128E+02 -.632E-11 0.654E+02 0.187E+02 0.000E+00 0.324E+02 0.795E-02 -.128E-06 0.453E-02 0.585E+01 -.561E-05 0.979E+02 0.128E+02 0.604E-11 -.654E+02 -.187E+02 0.000E+00 -.324E+02 -.795E-02 0.128E-06 -.453E-02 0.582E+01 0.904E-05 -.100E+03 -.821E+01 0.341E-11 0.664E+02 0.237E+01 0.000E+00 0.340E+02 0.105E-01 0.159E-07 -.405E-02 -.582E+01 -.904E-05 0.100E+03 0.821E+01 -.367E-11 -.664E+02 -.237E+01 0.000E+00 -.340E+02 -.105E-01 -.159E-07 0.405E-02 0.279E+02 0.530E+02 -.382E+01 -.327E+02 -.184E+02 -.325E+01 0.491E+01 -.346E+02 0.707E+01 -.442E-02 -.157E-03 -.518E-02 -.279E+02 0.530E+02 0.382E+01 0.327E+02 -.184E+02 0.325E+01 -.491E+01 -.346E+02 -.707E+01 0.442E-02 -.157E-03 0.519E-02 -.279E+02 -.530E+02 0.382E+01 0.327E+02 0.184E+02 0.325E+01 -.491E+01 0.346E+02 -.707E+01 0.442E-02 0.157E-03 0.518E-02 0.279E+02 -.530E+02 -.382E+01 -.327E+02 0.184E+02 -.325E+01 0.491E+01 0.346E+02 0.707E+01 -.442E-02 0.157E-03 -.519E-02 -.809E+00 -.864E+02 0.146E+03 -.232E+02 0.688E+02 -.173E+03 0.240E+02 0.177E+02 0.266E+02 0.381E-02 -.298E-02 0.521E-02 0.809E+00 -.864E+02 -.146E+03 0.232E+02 0.688E+02 0.173E+03 -.240E+02 0.177E+02 -.266E+02 -.381E-02 -.298E-02 -.521E-02 0.809E+00 0.864E+02 -.146E+03 0.232E+02 -.688E+02 0.173E+03 -.240E+02 -.177E+02 -.266E+02 -.381E-02 0.298E-02 -.521E-02 -.809E+00 0.864E+02 0.146E+03 -.232E+02 -.688E+02 -.173E+03 0.240E+02 -.177E+02 0.266E+02 0.381E-02 0.298E-02 0.521E-02 -.219E+02 0.583E+02 0.135E+03 0.632E+01 -.290E+02 -.156E+03 0.156E+02 -.293E+02 0.210E+02 -.937E-03 -.127E-01 0.628E-02 0.219E+02 0.583E+02 -.135E+03 -.632E+01 -.290E+02 0.156E+03 -.156E+02 -.293E+02 -.210E+02 0.936E-03 -.127E-01 -.628E-02 0.219E+02 -.583E+02 -.135E+03 -.632E+01 0.290E+02 0.156E+03 -.156E+02 0.293E+02 -.210E+02 0.937E-03 0.127E-01 -.628E-02 -.219E+02 -.583E+02 0.135E+03 0.632E+01 0.290E+02 -.156E+03 0.156E+02 0.293E+02 0.210E+02 -.936E-03 0.127E-01 0.628E-02 -.188E+02 0.309E+02 -.340E+02 0.386E+02 -.733E+01 0.463E+02 -.198E+02 -.236E+02 -.123E+02 0.128E-02 -.870E-02 -.103E-02 0.188E+02 0.309E+02 0.340E+02 -.386E+02 -.733E+01 -.463E+02 0.198E+02 -.236E+02 0.123E+02 -.128E-02 -.870E-02 0.103E-02 0.188E+02 -.309E+02 0.340E+02 -.386E+02 0.733E+01 -.463E+02 0.198E+02 0.236E+02 0.123E+02 -.128E-02 0.870E-02 0.103E-02 -.188E+02 -.309E+02 -.340E+02 0.386E+02 0.733E+01 0.463E+02 -.198E+02 0.236E+02 -.123E+02 0.128E-02 0.870E-02 -.103E-02 0.205E+02 0.163E-04 -.558E+02 -.498E+02 0.910E-12 0.349E+02 0.293E+02 0.000E+00 0.209E+02 0.134E-01 0.163E-06 0.830E-03 -.205E+02 -.163E-04 0.558E+02 0.498E+02 -.120E-11 -.349E+02 -.293E+02 0.000E+00 -.209E+02 -.134E-01 -.163E-06 -.830E-03 -.737E+02 0.123E-05 -.257E+02 0.814E+02 0.504E-13 0.261E+02 -.768E+01 -.847E-21 -.440E+00 -.374E-03 -.242E-07 0.565E-04 0.737E+02 -.123E-05 0.257E+02 -.814E+02 -.108E-12 -.261E+02 0.768E+01 0.847E-21 0.440E+00 0.374E-03 0.242E-07 -.565E-04 0.200E+02 0.148E-05 -.944E+02 -.226E+02 -.680E-12 0.102E+03 0.265E+01 0.339E-20 -.786E+01 0.377E-03 -.119E-07 -.299E-03 -.200E+02 -.148E-05 0.944E+02 0.226E+02 0.645E-12 -.102E+03 -.265E+01 -.339E-20 0.786E+01 -.377E-03 0.119E-07 0.299E-03 -.496E+02 0.545E-05 -.399E+02 0.560E+02 0.483E-12 0.426E+02 -.641E+01 0.847E-21 -.268E+01 0.122E-02 0.606E-07 -.376E-03 0.496E+02 -.545E-05 0.399E+02 -.560E+02 -.561E-12 -.426E+02 0.641E+01 -.847E-21 0.268E+01 -.122E-02 -.606E-07 0.376E-03 0.537E+02 0.102E-05 -.850E+02 -.590E+02 0.262E-12 0.914E+02 0.541E+01 0.000E+00 -.638E+01 -.509E-03 -.144E-07 -.747E-05 -.537E+02 -.102E-05 0.850E+02 0.590E+02 -.257E-12 -.914E+02 -.541E+01 0.000E+00 0.638E+01 0.509E-03 0.144E-07 0.747E-05 -.380E+02 0.306E+02 -.458E+02 0.426E+02 -.329E+02 0.506E+02 -.469E+01 0.227E+01 -.480E+01 0.770E-04 -.603E-03 0.685E-03 0.380E+02 0.306E+02 0.458E+02 -.426E+02 -.329E+02 -.506E+02 0.469E+01 0.227E+01 0.480E+01 -.770E-04 -.603E-03 -.685E-03 0.380E+02 -.306E+02 0.458E+02 -.426E+02 0.329E+02 -.506E+02 0.469E+01 -.227E+01 0.480E+01 -.770E-04 0.603E-03 -.685E-03 -.380E+02 -.306E+02 -.458E+02 0.426E+02 0.329E+02 0.506E+02 -.469E+01 -.227E+01 -.480E+01 0.770E-04 0.603E-03 0.685E-03 0.436E+02 0.669E+02 0.222E+02 -.481E+02 -.732E+02 -.245E+02 0.446E+01 0.618E+01 0.225E+01 -.423E-03 -.107E-02 -.171E-03 -.436E+02 0.669E+02 -.222E+02 0.481E+02 -.732E+02 0.245E+02 -.446E+01 0.618E+01 -.225E+01 0.423E-03 -.107E-02 0.171E-03 -.436E+02 -.669E+02 -.222E+02 0.481E+02 0.732E+02 0.245E+02 -.446E+01 -.618E+01 -.225E+01 0.423E-03 0.107E-02 0.171E-03 0.436E+02 -.669E+02 0.222E+02 -.481E+02 0.732E+02 -.245E+02 0.446E+01 -.618E+01 0.225E+01 -.423E-03 0.107E-02 -.171E-03 -.693E+02 -.249E+02 0.276E+02 0.767E+02 0.257E+02 -.290E+02 -.739E+01 -.737E+00 0.140E+01 0.170E-02 -.538E-03 0.403E-03 0.693E+02 -.249E+02 -.276E+02 -.767E+02 0.257E+02 0.290E+02 0.739E+01 -.737E+00 -.140E+01 -.170E-02 -.538E-03 -.403E-03 0.693E+02 0.249E+02 -.276E+02 -.767E+02 -.257E+02 0.290E+02 0.739E+01 0.737E+00 -.140E+01 -.170E-02 0.538E-03 -.403E-03 -.693E+02 0.249E+02 0.276E+02 0.767E+02 -.257E+02 -.290E+02 -.739E+01 0.737E+00 0.140E+01 0.170E-02 0.538E-03 0.403E-03 0.895E+01 -.490E+02 -.261E+02 -.109E+02 0.537E+02 0.323E+02 0.204E+01 -.472E+01 -.626E+01 0.792E-03 -.740E-03 0.388E-03 -.895E+01 -.490E+02 0.261E+02 0.109E+02 0.537E+02 -.323E+02 -.204E+01 -.472E+01 0.626E+01 -.792E-03 -.740E-03 -.388E-03 -.895E+01 0.490E+02 0.261E+02 0.109E+02 -.537E+02 -.323E+02 -.204E+01 0.472E+01 0.626E+01 -.792E-03 0.740E-03 -.388E-03 0.895E+01 0.490E+02 -.261E+02 -.109E+02 -.537E+02 0.323E+02 0.204E+01 0.472E+01 -.626E+01 0.792E-03 0.740E-03 0.388E-03 -.699E+02 0.420E+02 0.301E+02 0.771E+02 -.456E+02 -.319E+02 -.714E+01 0.351E+01 0.167E+01 -.181E-04 -.123E-02 0.478E-03 0.699E+02 0.420E+02 -.301E+02 -.771E+02 -.456E+02 0.319E+02 0.714E+01 0.351E+01 -.167E+01 0.182E-04 -.123E-02 -.478E-03 0.699E+02 -.420E+02 -.301E+02 -.771E+02 0.456E+02 0.319E+02 0.714E+01 -.351E+01 -.167E+01 0.181E-04 0.123E-02 -.478E-03 -.699E+02 -.420E+02 0.301E+02 0.771E+02 0.456E+02 -.319E+02 -.714E+01 -.351E+01 0.167E+01 -.182E-04 0.123E-02 0.478E-03 0.250E+02 0.472E+02 -.214E+02 -.288E+02 -.519E+02 0.267E+02 0.382E+01 0.467E+01 -.537E+01 0.315E-03 -.754E-03 0.832E-04 -.250E+02 0.472E+02 0.214E+02 0.288E+02 -.519E+02 -.267E+02 -.382E+01 0.467E+01 0.537E+01 -.315E-03 -.754E-03 -.832E-04 -.250E+02 -.472E+02 0.214E+02 0.288E+02 0.519E+02 -.267E+02 -.382E+01 -.467E+01 0.537E+01 -.315E-03 0.754E-03 -.832E-04 0.250E+02 -.472E+02 -.214E+02 -.288E+02 0.519E+02 0.267E+02 0.382E+01 -.467E+01 -.537E+01 0.315E-03 0.754E-03 0.832E-04 -.608E+01 0.809E+02 -.401E+01 0.712E+01 -.887E+02 0.348E+01 -.106E+01 0.774E+01 0.494E+00 -.282E-03 -.446E-03 -.132E-03 0.608E+01 0.809E+02 0.401E+01 -.712E+01 -.887E+02 -.348E+01 0.106E+01 0.774E+01 -.494E+00 0.282E-03 -.445E-03 0.132E-03 0.608E+01 -.809E+02 0.401E+01 -.712E+01 0.887E+02 -.348E+01 0.106E+01 -.774E+01 -.494E+00 0.282E-03 0.446E-03 0.132E-03 -.608E+01 -.809E+02 -.401E+01 0.712E+01 0.887E+02 0.348E+01 -.106E+01 -.774E+01 0.494E+00 -.282E-03 0.445E-03 -.132E-03 0.438E+02 -.797E+01 0.177E+02 -.505E+02 0.947E+01 -.215E+02 0.666E+01 -.149E+01 0.373E+01 0.455E-03 -.916E-03 -.333E-03 -.438E+02 -.797E+01 -.177E+02 0.505E+02 0.947E+01 0.215E+02 -.666E+01 -.149E+01 -.373E+01 -.455E-03 -.916E-03 0.333E-03 -.438E+02 0.797E+01 -.177E+02 0.505E+02 -.947E+01 0.215E+02 -.666E+01 0.149E+01 -.373E+01 -.455E-03 0.916E-03 0.333E-03 0.438E+02 0.797E+01 0.177E+02 -.505E+02 -.947E+01 -.215E+02 0.666E+01 0.149E+01 0.373E+01 0.455E-03 0.916E-03 -.333E-03 -.600E+02 0.411E-05 0.195E+02 0.670E+02 -.639E-12 -.224E+02 -.698E+01 0.000E+00 0.289E+01 0.182E-02 0.328E-07 0.121E-03 0.600E+02 -.411E-05 -.195E+02 -.670E+02 0.593E-12 0.224E+02 0.698E+01 0.000E+00 -.289E+01 -.182E-02 -.328E-07 -.121E-03 0.616E+01 0.144E-05 -.798E+02 -.610E+01 -.238E-12 0.880E+02 -.974E-01 0.000E+00 -.813E+01 0.190E-02 0.435E-07 0.724E-03 -.616E+01 -.144E-05 0.798E+02 0.610E+01 0.205E-12 -.880E+02 0.974E-01 0.000E+00 0.813E+01 -.190E-02 -.435E-07 -.724E-03 ----------------------------------------------------------------------------------------------- -.419E-10 -.920E-10 -.316E-09 0.170E-12 0.181E-12 -.313E-12 -.107E-13 0.799E-14 -.178E-13 -.839E-11 0.474E-11 -.235E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24804 0.00000 3.94046 -0.038461 -0.000000 0.002516 5.40948 0.00000 5.40984 0.038461 -0.000000 -0.002516 2.99642 0.00000 8.76146 -0.011778 -0.000000 0.003103 15.66110 0.00000 0.58884 0.011778 -0.000000 -0.003103 22.55902 5.05100 7.89588 0.017970 0.003412 -0.008589 15.58984 5.05100 1.38429 -0.017970 0.003412 0.008589 5.84417 3.13876 1.41936 -0.017970 -0.003412 0.008589 12.81335 3.13876 7.93095 0.017970 -0.003412 -0.008589 9.32876 0.00000 4.67515 0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.45593 4.09488 4.69269 0.000000 -0.000000 -0.000000 14.20159 4.09488 4.65762 0.000000 -0.000000 -0.000000 19.27296 4.08526 2.27985 0.003909 0.001239 -0.067824 18.87589 4.08526 7.00032 -0.003909 0.001239 0.067824 9.13023 4.10450 7.03539 -0.003909 -0.001239 0.067824 9.52729 4.10450 2.31492 0.003909 -0.001239 -0.067824 20.96658 5.47293 4.79224 0.014968 -0.039267 0.039677 17.18228 5.47293 4.48792 -0.014968 -0.039267 -0.039677 7.43661 2.71684 4.52299 -0.014968 0.039267 -0.039677 11.22091 2.71684 4.82732 0.014968 0.039267 0.039677 16.73180 2.72035 9.20802 -0.018546 0.041131 0.060560 21.41705 2.72035 0.07215 0.018546 0.041131 -0.060560 11.67138 5.46941 0.10722 0.018546 -0.041131 -0.060560 6.98614 5.46941 9.24309 -0.018546 -0.041131 0.060560 3.83026 0.00000 2.57093 0.046263 -0.000000 -0.024717 14.82726 0.00000 6.77938 -0.046263 -0.000000 0.024717 2.08563 0.00000 5.74586 0.017534 -0.000000 -0.039195 16.57189 0.00000 3.60445 -0.017534 -0.000000 0.039195 22.83569 6.40158 1.25286 0.076341 0.007890 -0.047162 15.31317 6.40158 8.02731 -0.076341 0.007890 0.047162 5.56750 1.78818 8.06238 -0.076341 -0.007890 0.047162 13.09002 1.78818 1.28793 0.076341 -0.007890 -0.047162 20.12674 3.78748 8.57551 -0.023832 0.017955 -0.000420 18.02211 3.78748 0.70465 0.023832 0.017955 0.000420 8.27645 4.40229 0.73973 0.023832 -0.017955 0.000420 10.38107 4.40229 8.61058 -0.023832 -0.017955 -0.000420 20.55373 4.41644 3.85632 0.011519 0.004257 0.074371 17.59513 4.41644 5.42385 -0.011519 0.004257 -0.074371 7.84946 3.77332 5.45892 -0.011519 -0.004257 -0.074371 10.80806 3.77332 3.89139 0.011519 -0.004257 0.074371 20.40248 5.21993 6.14251 0.007785 -0.031534 -0.060866 17.74638 5.21993 3.13766 -0.007785 -0.031534 0.060866 8.00071 2.96983 3.17273 -0.007785 0.031534 0.060866 10.65681 2.96983 6.17758 0.007785 0.031534 -0.060866 20.53817 6.81899 4.30642 -0.006198 -0.121651 0.006810 17.61068 6.81899 4.97374 0.006198 -0.121651 -0.006810 7.86502 1.37078 5.00881 0.006198 0.121651 -0.006810 10.79250 1.37078 4.34149 -0.006198 0.121651 0.006810 20.06944 1.39095 9.02635 -0.007215 0.024750 -0.003129 18.07942 1.39095 0.25382 0.007215 0.024750 0.003129 8.33375 6.79881 0.28889 0.007215 -0.024750 0.003129 10.32377 6.79881 9.06142 -0.007215 -0.024750 -0.003129 20.88623 2.99919 1.44465 -0.007525 0.018159 0.058798 17.26263 2.99919 7.83552 0.007525 0.018159 -0.058798 7.51696 5.19058 7.87059 0.007525 -0.018159 -0.058798 11.14056 5.19058 1.47972 -0.007525 -0.018159 0.058798 22.45663 5.51660 4.89759 0.012731 -0.030686 0.000195 15.69223 5.51660 4.38258 -0.012731 -0.030686 -0.000195 5.94656 2.67317 4.41765 -0.012731 0.030686 -0.000195 12.71096 2.67317 4.93266 0.012731 0.030686 0.000195 3.39578 2.67274 0.16327 0.079949 0.016582 -0.008677 15.26174 2.67274 9.18703 -0.079949 0.016582 0.008677 25.00741 5.51702 9.15196 -0.079949 -0.016582 0.008677 13.14145 5.51702 0.12820 0.079949 -0.016582 -0.008677 0.66843 0.00000 2.20458 0.105342 -0.000000 -0.063897 17.98909 0.00000 7.14572 -0.105342 -0.000000 0.063897 9.65105 0.00000 6.75780 0.000644 -0.000000 -0.073370 9.00647 0.00000 2.59250 -0.000644 -0.000000 0.073370 3.55777 2.85669 6.13932 0.036139 0.041147 -0.032601 15.09975 2.85669 3.21098 -0.036139 0.041147 0.032601 24.84541 5.33307 3.17591 -0.036139 -0.041147 0.032601 13.30344 5.33307 6.10425 0.036139 -0.041147 -0.032601 19.85624 5.87101 1.48695 -0.002205 0.062091 -0.052451 18.29262 5.87101 7.79321 0.002205 0.062091 0.052451 8.54695 2.31876 7.82828 0.002205 -0.062091 0.052451 10.11057 2.31876 1.52202 -0.002205 -0.062091 -0.052451 19.30256 2.24836 6.22376 0.068773 -0.063951 -0.059780 18.84629 2.24836 3.05640 -0.068773 -0.063951 0.059780 9.10062 5.94140 3.09148 -0.068773 0.063951 0.059780 9.55689 5.94140 6.25883 0.068773 0.063951 -0.059780 3.53902 3.04491 3.20238 -0.044480 -0.007317 0.013729 15.11850 3.04491 6.14793 0.044480 -0.007317 -0.013729 24.86417 5.14485 6.11286 0.044480 0.007317 -0.013729 13.28469 5.14485 3.16730 -0.044480 0.007317 0.013729 11.98138 0.00000 7.89167 0.040975 -0.000000 0.009343 6.67614 0.00000 1.45863 -0.040975 -0.000000 -0.009343 1.65989 0.00000 2.27942 0.011979 -0.000000 -0.085840 16.99762 0.00000 7.07089 -0.011979 -0.000000 0.085840 0.36367 0.00000 3.13428 0.058376 -0.000000 0.039544 18.29385 0.00000 6.21603 -0.058376 -0.000000 -0.039544 10.57409 0.00000 7.16986 0.007273 -0.000000 -0.024915 8.08342 0.00000 2.18045 -0.007273 -0.000000 0.024915 9.02659 0.00000 7.50584 0.124199 -0.000000 0.008046 9.63092 0.00000 1.84447 -0.124199 -0.000000 -0.008046 4.21695 2.50988 6.81563 -0.008599 -0.001608 -0.014576 14.44057 2.50988 2.53468 0.008599 -0.001608 0.014576 24.18623 5.67988 2.49961 0.008599 0.001608 0.014576 13.96262 5.67988 6.78056 -0.008599 0.001608 -0.014576 3.01878 2.07832 5.86997 -0.025293 -0.036378 0.003133 15.63874 2.07832 3.48034 0.025293 -0.036378 -0.003133 25.38440 6.11144 3.44527 0.025293 0.036378 -0.003133 12.76445 6.11144 5.83490 -0.025293 0.036378 0.003133 20.83182 5.98126 1.32953 -0.022567 -0.025499 0.048586 17.31704 5.98126 7.95064 0.022567 -0.025499 -0.048586 7.57137 2.20851 7.98571 0.022567 0.025499 -0.048586 11.08615 2.20851 1.36460 -0.022567 0.025499 0.048586 19.63644 6.45088 2.24819 0.086119 -0.022429 -0.040113 18.51241 6.45088 7.03198 -0.086119 -0.022429 0.040113 8.76675 1.73888 7.06705 -0.086119 0.022429 0.040113 9.89077 1.73888 2.28326 0.086119 0.022429 -0.040113 20.16337 1.81670 6.04224 0.019950 -0.003588 -0.061722 17.98549 1.81670 3.23792 -0.019950 -0.003588 0.061722 8.23982 6.37306 3.27299 -0.019950 0.003588 0.061722 10.41770 6.37306 6.07731 0.019950 0.003588 -0.061722 18.85907 1.66351 6.87781 0.038666 0.006391 -0.005754 19.28978 1.66351 2.40236 -0.038666 0.006391 0.005754 9.54411 6.52625 2.43743 -0.038666 -0.006391 0.005754 9.11340 6.52625 6.91288 0.038666 -0.006391 -0.005754 3.66338 2.06814 3.13467 0.009045 -0.016595 -0.027661 14.99414 2.06814 6.21564 -0.009045 -0.016595 0.027661 24.73981 6.12163 6.18057 -0.009045 0.016595 0.027661 13.40904 6.12163 3.09960 0.009045 0.016595 -0.027661 22.17945 3.21806 2.65279 0.050657 0.028250 -0.002646 15.96941 3.21806 6.62738 -0.050657 0.028250 0.002646 6.22374 4.97170 6.66245 -0.050657 -0.028250 0.002646 12.43378 4.97170 2.68786 0.050657 -0.028250 -0.002646 12.90867 0.00000 7.53859 0.018601 -0.000000 -0.005293 5.74885 0.00000 1.81172 -0.018601 -0.000000 0.005293 12.02132 0.00000 8.87235 -0.028134 -0.000000 0.022874 6.63620 0.00000 0.47796 0.028134 -0.000000 -0.022874 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2092052138 eV energy without entropy= -688.2092052138 energy(sigma->0) = -688.20920521 d Force = 0.1604878E-01[ 0.111E-01, 0.210E-01] d Energy = 0.1531415E-01 0.735E-03 d Force = 0.2772221E+01[ 0.278E+01, 0.276E+01] d Ewald = 0.3328900E+01-0.557E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015314 1 .order -0.015300 -0.020206 -0.010393 (g-gl).g = 0.464E-01 g.g = 0.590E-01 gl.gl = 0.683E-01 g(Force) = 0.582E-01 g(Stress)= 0.826E-03 ortho = 0.573E-02 gamma = 0.67960 trial = 0.32105 opt step = 0.66109 (harmonic = 0.66109) maximal distance =0.02215352 next E = -688.214695 (d E = -0.02080) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5282523E-02 (-0.4124028E+00) number of electron 560.0000041 magnetization augmentation part 35.1561969 magnetization free energy = -0.675893498856E+03 energy without entropy= -0.675893498856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.7658696E-02 (-0.9343684E-02) number of electron 560.0000041 magnetization augmentation part 35.1575774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0177 1.0177 free energy = -0.675901157551E+03 energy without entropy= -0.675901157551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.8826136E-03 (-0.2288578E-03) number of electron 560.0000041 magnetization augmentation part 35.1588966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5003 1.0140 1.9865 free energy = -0.675900274938E+03 energy without entropy= -0.675900274938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1850432E-03 (-0.1389650E-03) number of electron 560.0000041 magnetization augmentation part 35.1586529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4466 2.2947 1.0225 1.0225 free energy = -0.675900089894E+03 energy without entropy= -0.675900089894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3414374E-05 (-0.2545763E-04) number of electron 560.0000041 magnetization augmentation part 35.1582333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 2.4253 1.1106 1.1106 0.8680 free energy = -0.675900093309E+03 energy without entropy= -0.675900093309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1355169E-05 (-0.4276844E-05) number of electron 560.0000041 magnetization augmentation part 35.1582333 magnetization free energy = -0.675900091954E+03 energy without entropy= -0.675900091954E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2597 2 -35.2597 3 -35.0256 4 -35.0256 5 -34.9098 6 -34.9098 7 -34.9098 8 -34.9098 9 -39.0627 10 -39.4702 11 -38.9181 12 -38.9181 13 -38.7106 14 -38.7106 15 -38.7106 16 -38.7106 17 -94.9096 18 -94.9096 19 -94.9096 20 -94.9096 21 -94.7372 22 -94.7372 23 -94.7372 24 -94.7372 25 -93.8235 26 -93.8235 27 -93.4963 28 -93.4963 29 -93.2422 30 -93.2422 31 -93.2422 32 -93.2422 33 -74.2601 34 -74.2601 35 -74.2601 36 -74.2601 37 -74.3753 38 -74.3753 39 -74.3753 40 -74.3753 41 -74.4179 42 -74.4179 43 -74.4179 44 -74.4179 45 -74.5483 46 -74.5483 47 -74.5483 48 -74.5483 49 -74.4510 50 -74.4510 51 -74.4510 52 -74.4510 53 -74.4292 54 -74.4292 55 -74.4292 56 -74.4292 57 -74.5167 58 -74.5167 59 -74.5167 60 -74.5167 61 -74.0672 62 -74.0672 63 -74.0672 64 -74.0672 65 -75.8737 66 -75.8737 67 -75.3626 68 -75.3626 69 -75.1413 70 -75.1413 71 -75.1413 72 -75.1413 73 -74.6415 74 -74.6415 75 -74.6415 76 -74.6415 77 -75.0091 78 -75.0091 79 -75.0091 80 -75.0091 81 -74.9799 82 -74.9799 83 -74.9799 84 -74.9799 85 -75.2023 86 -75.2023 87 -39.0046 88 -39.0046 89 -39.6838 90 -39.6838 91 -38.1695 92 -38.1695 93 -39.5060 94 -39.5060 95 -38.1899 96 -38.1898 97 -38.1899 98 -38.1898 99 -38.7708 100 -38.7709 101 -38.7708 102 -38.7709 103 -37.9147 104 -37.9148 105 -37.9147 106 -37.9148 107 -38.4842 108 -38.4842 109 -38.4842 110 -38.4842 111 -38.6798 112 -38.6799 113 -38.6798 114 -38.6799 115 -38.6848 116 -38.6848 117 -38.6848 118 -38.6848 119 -38.5512 120 -38.5512 121 -38.5512 122 -38.5512 123 -38.1906 124 -38.1907 125 -38.1906 126 -38.1907 127 -38.6607 128 -38.6607 129 -38.8153 130 -38.8153 E-fermi : -0.2561 XC(G=0): -8.6136 alpha+bet : -7.8375 Fermi energy: -0.2560795124 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9856 2.00000 2 -27.9856 2.00000 3 -27.7644 2.00000 4 -27.7643 2.00000 5 -27.6449 2.00000 6 -27.6449 2.00000 7 -27.6379 2.00000 8 -27.6378 2.00000 9 -23.3725 2.00000 10 -23.3611 2.00000 11 -23.3068 2.00000 12 -23.3026 2.00000 13 -23.1693 2.00000 14 -23.1614 2.00000 15 -23.1075 2.00000 16 -23.1011 2.00000 17 -20.6139 2.00000 18 -20.6059 2.00000 19 -20.2627 2.00000 20 -20.2477 2.00000 21 -19.8317 2.00000 22 -19.8279 2.00000 23 -19.7899 2.00000 24 -19.7757 2.00000 25 -19.7365 2.00000 26 -19.7265 2.00000 27 -19.7156 2.00000 28 -19.7152 2.00000 29 -19.6993 2.00000 30 -19.6919 2.00000 31 -19.6616 2.00000 32 -19.6373 2.00000 33 -19.6043 2.00000 34 -19.5938 2.00000 35 -19.4236 2.00000 36 -19.4092 2.00000 37 -19.3143 2.00000 38 -19.3134 2.00000 39 -19.2024 2.00000 40 -19.1668 2.00000 41 -19.1460 2.00000 42 -19.1274 2.00000 43 -19.1054 2.00000 44 -19.0701 2.00000 45 -19.0639 2.00000 46 -19.0524 2.00000 47 -19.0492 2.00000 48 -19.0477 2.00000 49 -19.0467 2.00000 50 -19.0301 2.00000 51 -19.0097 2.00000 52 -18.9785 2.00000 53 -18.9567 2.00000 54 -18.9297 2.00000 55 -18.9283 2.00000 56 -18.9064 2.00000 57 -18.8969 2.00000 58 -18.8943 2.00000 59 -18.8484 2.00000 60 -18.8338 2.00000 61 -18.7989 2.00000 62 -18.7864 2.00000 63 -13.4640 2.00000 64 -13.4629 2.00000 65 -13.0422 2.00000 66 -13.0420 2.00000 67 -12.9892 2.00000 68 -12.9877 2.00000 69 -12.8592 2.00000 70 -12.8587 2.00000 71 -11.5114 2.00000 72 -11.5113 2.00000 73 -11.4920 2.00000 74 -11.4893 2.00000 75 -11.4574 2.00000 76 -11.4572 2.00000 77 -11.2999 2.00000 78 -11.2974 2.00000 79 -11.2738 2.00000 80 -11.2696 2.00000 81 -11.2636 2.00000 82 -11.2626 2.00000 83 -11.2371 2.00000 84 -11.2331 2.00000 85 -11.1914 2.00000 86 -11.1884 2.00000 87 -11.1573 2.00000 88 -11.1547 2.00000 89 -11.1437 2.00000 90 -11.1427 2.00000 91 -11.1405 2.00000 92 -11.1366 2.00000 93 -11.1252 2.00000 94 -11.1250 2.00000 95 -9.4757 2.00000 96 -9.2754 2.00000 97 -9.2458 2.00000 98 -9.1552 2.00000 99 -9.0399 2.00000 100 -8.8641 2.00000 101 -8.8274 2.00000 102 -8.7051 2.00000 103 -8.3835 2.00000 104 -8.3623 2.00000 105 -8.2363 2.00000 106 -8.2066 2.00000 107 -7.8148 2.00000 108 -7.8067 2.00000 109 -7.7969 2.00000 110 -7.7337 2.00000 111 -7.6438 2.00000 112 -7.6369 2.00000 113 -7.5726 2.00000 114 -7.5609 2.00000 115 -7.5306 2.00000 116 -7.5104 2.00000 117 -7.5098 2.00000 118 -7.4881 2.00000 119 -7.4508 2.00000 120 -7.4082 2.00000 121 -7.3424 2.00000 122 -7.2977 2.00000 123 -7.2683 2.00000 124 -7.1733 2.00000 125 -7.0224 2.00000 126 -6.9883 2.00000 127 -6.9368 2.00000 128 -6.9176 2.00000 129 -6.7810 2.00000 130 -6.7268 2.00000 131 -6.6059 2.00000 132 -6.6001 2.00000 133 -6.5871 2.00000 134 -6.5506 2.00000 135 -6.5353 2.00000 136 -6.4326 2.00000 137 -6.4073 2.00000 138 -6.3490 2.00000 139 -6.2706 2.00000 140 -6.2467 2.00000 141 -6.2111 2.00000 142 -6.2024 2.00000 143 -6.1357 2.00000 144 -6.1274 2.00000 145 -6.0042 2.00000 146 -5.9794 2.00000 147 -5.8111 2.00000 148 -5.7542 2.00000 149 -5.5161 2.00000 150 -5.5082 2.00000 151 -5.4214 2.00000 152 -5.3392 2.00000 153 -5.3062 2.00000 154 -5.3048 2.00000 155 -4.9736 2.00000 156 -4.9041 2.00000 157 -4.8894 2.00000 158 -4.6900 2.00000 159 -4.6818 2.00000 160 -4.6545 2.00000 161 -4.5973 2.00000 162 -4.4760 2.00000 163 -4.4464 2.00000 164 -4.3260 2.00000 165 -4.2753 2.00000 166 -4.2091 2.00000 167 -4.0896 2.00000 168 -4.0780 2.00000 169 -3.9352 2.00000 170 -3.7704 2.00000 171 -3.6376 2.00000 172 -3.6262 2.00000 173 -3.5313 2.00000 174 -3.5147 2.00000 175 -3.5136 2.00000 176 -3.4905 2.00000 177 -3.4726 2.00000 178 -3.4152 2.00000 179 -3.4076 2.00000 180 -3.3768 2.00000 181 -3.3316 2.00000 182 -3.2943 2.00000 183 -3.2687 2.00000 184 -3.2537 2.00000 185 -3.2401 2.00000 186 -3.2284 2.00000 187 -3.1697 2.00000 188 -3.1333 2.00000 189 -3.1137 2.00000 190 -3.0549 2.00000 191 -3.0171 2.00000 192 -3.0158 2.00000 193 -3.0099 2.00000 194 -3.0091 2.00000 195 -2.9610 2.00000 196 -2.8979 2.00000 197 -2.8819 2.00000 198 -2.8514 2.00000 199 -2.8281 2.00000 200 -2.7901 2.00000 201 -2.7741 2.00000 202 -2.6819 2.00000 203 -2.6280 2.00000 204 -2.6240 2.00000 205 -2.6020 2.00000 206 -2.5776 2.00000 207 -2.5703 2.00000 208 -2.5098 2.00000 209 -2.4599 2.00000 210 -2.4335 2.00000 211 -2.4233 2.00000 212 -2.3448 2.00000 213 -2.3221 2.00000 214 -2.3207 2.00000 215 -2.3179 2.00000 216 -2.3016 2.00000 217 -2.2665 2.00000 218 -2.2057 2.00000 219 -2.0788 2.00000 220 -2.0740 2.00000 221 -2.0687 2.00000 222 -1.9677 2.00000 223 -1.9658 2.00000 224 -1.8346 2.00000 225 -1.8119 2.00000 226 -1.8046 2.00000 227 -1.7780 2.00000 228 -1.7071 2.00000 229 -1.6860 2.00000 230 -1.6621 2.00000 231 -1.6552 2.00000 232 -1.6306 2.00000 233 -1.6024 2.00000 234 -1.6009 2.00000 235 -1.5734 2.00000 236 -1.5245 2.00000 237 -1.5012 2.00000 238 -1.4228 2.00000 239 -1.3922 2.00000 240 -1.3742 2.00000 241 -1.3631 2.00000 242 -1.3490 2.00000 243 -1.2776 2.00000 244 -1.2590 2.00000 245 -1.2304 2.00000 246 -1.1587 2.00000 247 -1.1570 2.00000 248 -1.1524 2.00000 249 -1.0894 2.00000 250 -1.0843 2.00000 251 -1.0492 2.00000 252 -1.0279 2.00000 253 -1.0204 2.00000 254 -1.0172 2.00000 255 -0.9825 2.00000 256 -0.9735 2.00000 257 -0.9346 2.00000 258 -0.9270 2.00000 259 -0.9242 2.00000 260 -0.9152 2.00000 261 -0.8983 2.00000 262 -0.8859 2.00000 263 -0.8718 2.00000 264 -0.8567 2.00000 265 -0.8185 2.00000 266 -0.8106 2.00000 267 -0.7951 2.00000 268 -0.7654 2.00000 269 -0.7464 2.00000 270 -0.7459 2.00000 271 -0.7407 2.00000 272 -0.7221 2.00000 273 -0.6864 2.00000 274 -0.6817 2.00000 275 -0.6073 2.00000 276 -0.5757 2.00000 277 -0.5696 2.00000 278 -0.5654 2.00000 279 -0.5132 2.00000 280 -0.4825 2.00000 281 4.5153 0.00000 282 5.4848 0.00000 283 5.7596 0.00000 284 6.1623 0.00000 285 6.2679 0.00000 286 6.4333 0.00000 287 6.5443 0.00000 288 6.5927 0.00000 289 6.6411 0.00000 290 6.6941 0.00000 291 6.9798 0.00000 292 7.0086 0.00000 293 7.0319 0.00000 294 7.1410 0.00000 295 7.2175 0.00000 296 7.2713 0.00000 297 7.3664 0.00000 298 7.3839 0.00000 299 7.4870 0.00000 300 7.5468 0.00000 301 7.6187 0.00000 302 7.6660 0.00000 303 7.6664 0.00000 304 7.7358 0.00000 305 7.7434 0.00000 306 7.7948 0.00000 307 7.8763 0.00000 308 7.9045 0.00000 309 7.9060 0.00000 310 7.9392 0.00000 311 7.9713 0.00000 312 8.0418 0.00000 313 8.0834 0.00000 314 8.0976 0.00000 315 8.1377 0.00000 316 8.1814 0.00000 317 8.1830 0.00000 318 8.2097 0.00000 319 8.2199 0.00000 320 8.2256 0.00000 321 8.2343 0.00000 322 8.2493 0.00000 323 8.3691 0.00000 324 8.4078 0.00000 325 8.4249 0.00000 326 8.4442 0.00000 327 8.4743 0.00000 328 8.4785 0.00000 329 8.4845 0.00000 330 8.6250 0.00000 331 8.6810 0.00000 332 8.6979 0.00000 333 8.7171 0.00000 334 8.7182 0.00000 335 8.7747 0.00000 336 8.7889 0.00000 337 8.8287 0.00000 338 8.8318 0.00000 339 8.8583 0.00000 340 8.8941 0.00000 341 8.9346 0.00000 342 8.9399 0.00000 343 8.9607 0.00000 344 8.9804 0.00000 345 9.0581 0.00000 346 9.0659 0.00000 347 9.0709 0.00000 348 9.1020 0.00000 349 9.1646 0.00000 350 9.1705 0.00000 351 9.1974 0.00000 352 9.2066 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9856 2.00000 2 -27.9856 2.00000 3 -27.7643 2.00000 4 -27.7643 2.00000 5 -27.6449 2.00000 6 -27.6449 2.00000 7 -27.6379 2.00000 8 -27.6378 2.00000 9 -23.3716 2.00000 10 -23.3620 2.00000 11 -23.3077 2.00000 12 -23.3016 2.00000 13 -23.1698 2.00000 14 -23.1609 2.00000 15 -23.1068 2.00000 16 -23.1017 2.00000 17 -20.6140 2.00000 18 -20.6059 2.00000 19 -20.2627 2.00000 20 -20.2478 2.00000 21 -19.8305 2.00000 22 -19.8296 2.00000 23 -19.7866 2.00000 24 -19.7790 2.00000 25 -19.7337 2.00000 26 -19.7309 2.00000 27 -19.7151 2.00000 28 -19.7122 2.00000 29 -19.6991 2.00000 30 -19.6904 2.00000 31 -19.6587 2.00000 32 -19.6492 2.00000 33 -19.5982 2.00000 34 -19.5946 2.00000 35 -19.4221 2.00000 36 -19.4099 2.00000 37 -19.3151 2.00000 38 -19.3117 2.00000 39 -19.2026 2.00000 40 -19.1721 2.00000 41 -19.1485 2.00000 42 -19.1226 2.00000 43 -19.1009 2.00000 44 -19.0744 2.00000 45 -19.0581 2.00000 46 -19.0534 2.00000 47 -19.0532 2.00000 48 -19.0453 2.00000 49 -19.0441 2.00000 50 -19.0322 2.00000 51 -19.0129 2.00000 52 -18.9775 2.00000 53 -18.9557 2.00000 54 -18.9298 2.00000 55 -18.9293 2.00000 56 -18.9063 2.00000 57 -18.8954 2.00000 58 -18.8954 2.00000 59 -18.8470 2.00000 60 -18.8347 2.00000 61 -18.8000 2.00000 62 -18.7858 2.00000 63 -13.4635 2.00000 64 -13.4634 2.00000 65 -13.0427 2.00000 66 -13.0415 2.00000 67 -12.9889 2.00000 68 -12.9880 2.00000 69 -12.8594 2.00000 70 -12.8583 2.00000 71 -11.5117 2.00000 72 -11.5112 2.00000 73 -11.4911 2.00000 74 -11.4901 2.00000 75 -11.4574 2.00000 76 -11.4572 2.00000 77 -11.2987 2.00000 78 -11.2985 2.00000 79 -11.2734 2.00000 80 -11.2728 2.00000 81 -11.2622 2.00000 82 -11.2618 2.00000 83 -11.2353 2.00000 84 -11.2353 2.00000 85 -11.1898 2.00000 86 -11.1897 2.00000 87 -11.1561 2.00000 88 -11.1560 2.00000 89 -11.1438 2.00000 90 -11.1432 2.00000 91 -11.1386 2.00000 92 -11.1383 2.00000 93 -11.1251 2.00000 94 -11.1251 2.00000 95 -9.4443 2.00000 96 -9.3607 2.00000 97 -9.2109 2.00000 98 -9.1184 2.00000 99 -9.0151 2.00000 100 -8.9282 2.00000 101 -8.7892 2.00000 102 -8.7271 2.00000 103 -8.3836 2.00000 104 -8.3631 2.00000 105 -8.2340 2.00000 106 -8.2040 2.00000 107 -7.8119 2.00000 108 -7.8054 2.00000 109 -7.7975 2.00000 110 -7.7399 2.00000 111 -7.6402 2.00000 112 -7.6320 2.00000 113 -7.5719 2.00000 114 -7.5582 2.00000 115 -7.5252 2.00000 116 -7.5159 2.00000 117 -7.4945 2.00000 118 -7.4797 2.00000 119 -7.4391 2.00000 120 -7.4307 2.00000 121 -7.3491 2.00000 122 -7.2890 2.00000 123 -7.2693 2.00000 124 -7.1756 2.00000 125 -7.0647 2.00000 126 -6.9841 2.00000 127 -6.9616 2.00000 128 -6.9420 2.00000 129 -6.6902 2.00000 130 -6.6851 2.00000 131 -6.6734 2.00000 132 -6.6360 2.00000 133 -6.5466 2.00000 134 -6.5393 2.00000 135 -6.4937 2.00000 136 -6.4514 2.00000 137 -6.4101 2.00000 138 -6.3982 2.00000 139 -6.2597 2.00000 140 -6.2429 2.00000 141 -6.2127 2.00000 142 -6.2070 2.00000 143 -6.1294 2.00000 144 -6.1288 2.00000 145 -6.0120 2.00000 146 -5.9695 2.00000 147 -5.8010 2.00000 148 -5.7651 2.00000 149 -5.5070 2.00000 150 -5.5055 2.00000 151 -5.4224 2.00000 152 -5.3358 2.00000 153 -5.3192 2.00000 154 -5.3113 2.00000 155 -4.9350 2.00000 156 -4.9282 2.00000 157 -4.8528 2.00000 158 -4.7536 2.00000 159 -4.6840 2.00000 160 -4.6258 2.00000 161 -4.5830 2.00000 162 -4.4779 2.00000 163 -4.4629 2.00000 164 -4.3333 2.00000 165 -4.2633 2.00000 166 -4.2200 2.00000 167 -4.0846 2.00000 168 -4.0842 2.00000 169 -3.9419 2.00000 170 -3.7738 2.00000 171 -3.6236 2.00000 172 -3.6040 2.00000 173 -3.5524 2.00000 174 -3.5387 2.00000 175 -3.5083 2.00000 176 -3.4910 2.00000 177 -3.4455 2.00000 178 -3.4385 2.00000 179 -3.4176 2.00000 180 -3.4114 2.00000 181 -3.3092 2.00000 182 -3.2882 2.00000 183 -3.2616 2.00000 184 -3.2387 2.00000 185 -3.2042 2.00000 186 -3.1957 2.00000 187 -3.1685 2.00000 188 -3.1671 2.00000 189 -3.1107 2.00000 190 -3.1015 2.00000 191 -3.0413 2.00000 192 -3.0195 2.00000 193 -2.9970 2.00000 194 -2.9678 2.00000 195 -2.9435 2.00000 196 -2.9260 2.00000 197 -2.9041 2.00000 198 -2.8887 2.00000 199 -2.8317 2.00000 200 -2.7853 2.00000 201 -2.7134 2.00000 202 -2.7046 2.00000 203 -2.6209 2.00000 204 -2.6196 2.00000 205 -2.5956 2.00000 206 -2.5895 2.00000 207 -2.5360 2.00000 208 -2.5178 2.00000 209 -2.4596 2.00000 210 -2.4309 2.00000 211 -2.3718 2.00000 212 -2.3598 2.00000 213 -2.3444 2.00000 214 -2.3158 2.00000 215 -2.3001 2.00000 216 -2.2979 2.00000 217 -2.2705 2.00000 218 -2.2415 2.00000 219 -2.0849 2.00000 220 -2.0723 2.00000 221 -2.0525 2.00000 222 -2.0267 2.00000 223 -1.9065 2.00000 224 -1.8391 2.00000 225 -1.8259 2.00000 226 -1.7875 2.00000 227 -1.7804 2.00000 228 -1.6905 2.00000 229 -1.6822 2.00000 230 -1.6624 2.00000 231 -1.6618 2.00000 232 -1.6446 2.00000 233 -1.6311 2.00000 234 -1.5958 2.00000 235 -1.5370 2.00000 236 -1.5353 2.00000 237 -1.5131 2.00000 238 -1.4342 2.00000 239 -1.3949 2.00000 240 -1.3701 2.00000 241 -1.3599 2.00000 242 -1.3432 2.00000 243 -1.2825 2.00000 244 -1.2819 2.00000 245 -1.2333 2.00000 246 -1.1693 2.00000 247 -1.1443 2.00000 248 -1.1311 2.00000 249 -1.0795 2.00000 250 -1.0632 2.00000 251 -1.0588 2.00000 252 -1.0487 2.00000 253 -1.0249 2.00000 254 -1.0199 2.00000 255 -0.9833 2.00000 256 -0.9751 2.00000 257 -0.9483 2.00000 258 -0.9185 2.00000 259 -0.9183 2.00000 260 -0.9058 2.00000 261 -0.9037 2.00000 262 -0.8747 2.00000 263 -0.8704 2.00000 264 -0.8313 2.00000 265 -0.8234 2.00000 266 -0.7982 2.00000 267 -0.7971 2.00000 268 -0.7829 2.00000 269 -0.7678 2.00000 270 -0.7535 2.00000 271 -0.7226 2.00000 272 -0.7189 2.00000 273 -0.6992 2.00000 274 -0.6863 2.00000 275 -0.6312 2.00000 276 -0.5773 2.00000 277 -0.5666 2.00000 278 -0.5332 2.00000 279 -0.5149 2.00000 280 -0.4980 2.00000 281 4.8458 0.00000 282 4.9908 0.00000 283 5.8806 0.00000 284 6.0254 0.00000 285 6.3070 0.00000 286 6.3555 0.00000 287 6.4826 0.00000 288 6.6417 0.00000 289 6.6871 0.00000 290 6.9017 0.00000 291 6.9168 0.00000 292 7.0223 0.00000 293 7.1628 0.00000 294 7.1826 0.00000 295 7.2754 0.00000 296 7.3000 0.00000 297 7.3353 0.00000 298 7.4524 0.00000 299 7.4953 0.00000 300 7.5395 0.00000 301 7.5594 0.00000 302 7.6191 0.00000 303 7.6664 0.00000 304 7.7130 0.00000 305 7.7441 0.00000 306 7.7524 0.00000 307 7.8204 0.00000 308 7.8831 0.00000 309 7.9494 0.00000 310 7.9592 0.00000 311 7.9611 0.00000 312 8.0057 0.00000 313 8.0324 0.00000 314 8.0980 0.00000 315 8.1212 0.00000 316 8.1409 0.00000 317 8.1620 0.00000 318 8.1915 0.00000 319 8.2014 0.00000 320 8.2186 0.00000 321 8.2775 0.00000 322 8.2813 0.00000 323 8.3931 0.00000 324 8.4161 0.00000 325 8.4377 0.00000 326 8.4801 0.00000 327 8.4989 0.00000 328 8.5445 0.00000 329 8.5637 0.00000 330 8.5708 0.00000 331 8.5898 0.00000 332 8.6628 0.00000 333 8.6856 0.00000 334 8.7337 0.00000 335 8.7501 0.00000 336 8.7765 0.00000 337 8.8204 0.00000 338 8.8305 0.00000 339 8.8542 0.00000 340 8.8620 0.00000 341 8.9096 0.00000 342 8.9316 0.00000 343 8.9374 0.00000 344 9.0074 0.00000 345 9.0573 0.00000 346 9.0931 0.00000 347 9.0952 0.00000 348 9.1407 0.00000 349 9.1705 0.00000 350 9.2011 0.00000 351 9.2175 0.00000 352 9.2224 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9856 2.00000 2 -27.9856 2.00000 3 -27.7644 2.00000 4 -27.7643 2.00000 5 -27.6449 2.00000 6 -27.6449 2.00000 7 -27.6379 2.00000 8 -27.6378 2.00000 9 -23.3707 2.00000 10 -23.3629 2.00000 11 -23.3088 2.00000 12 -23.3007 2.00000 13 -23.1704 2.00000 14 -23.1603 2.00000 15 -23.1063 2.00000 16 -23.1023 2.00000 17 -20.6140 2.00000 18 -20.6059 2.00000 19 -20.2626 2.00000 20 -20.2478 2.00000 21 -19.8309 2.00000 22 -19.8296 2.00000 23 -19.7827 2.00000 24 -19.7817 2.00000 25 -19.7381 2.00000 26 -19.7291 2.00000 27 -19.7173 2.00000 28 -19.7156 2.00000 29 -19.6895 2.00000 30 -19.6875 2.00000 31 -19.6634 2.00000 32 -19.6517 2.00000 33 -19.6013 2.00000 34 -19.5900 2.00000 35 -19.4220 2.00000 36 -19.4104 2.00000 37 -19.3162 2.00000 38 -19.3100 2.00000 39 -19.2029 2.00000 40 -19.1764 2.00000 41 -19.1527 2.00000 42 -19.1148 2.00000 43 -19.1018 2.00000 44 -19.0693 2.00000 45 -19.0619 2.00000 46 -19.0537 2.00000 47 -19.0497 2.00000 48 -19.0422 2.00000 49 -19.0411 2.00000 50 -19.0390 2.00000 51 -19.0168 2.00000 52 -18.9786 2.00000 53 -18.9546 2.00000 54 -18.9305 2.00000 55 -18.9281 2.00000 56 -18.9060 2.00000 57 -18.8970 2.00000 58 -18.8943 2.00000 59 -18.8456 2.00000 60 -18.8358 2.00000 61 -18.8011 2.00000 62 -18.7851 2.00000 63 -13.4640 2.00000 64 -13.4628 2.00000 65 -13.0433 2.00000 66 -13.0409 2.00000 67 -12.9886 2.00000 68 -12.9882 2.00000 69 -12.8600 2.00000 70 -12.8576 2.00000 71 -11.5121 2.00000 72 -11.5110 2.00000 73 -11.4909 2.00000 74 -11.4903 2.00000 75 -11.4573 2.00000 76 -11.4572 2.00000 77 -11.2997 2.00000 78 -11.2975 2.00000 79 -11.2731 2.00000 80 -11.2711 2.00000 81 -11.2636 2.00000 82 -11.2632 2.00000 83 -11.2373 2.00000 84 -11.2326 2.00000 85 -11.1910 2.00000 86 -11.1896 2.00000 87 -11.1575 2.00000 88 -11.1543 2.00000 89 -11.1441 2.00000 90 -11.1427 2.00000 91 -11.1412 2.00000 92 -11.1359 2.00000 93 -11.1255 2.00000 94 -11.1249 2.00000 95 -9.4807 2.00000 96 -9.2585 2.00000 97 -9.2217 2.00000 98 -9.1171 2.00000 99 -9.0755 2.00000 100 -8.9174 2.00000 101 -8.8829 2.00000 102 -8.6284 2.00000 103 -8.3835 2.00000 104 -8.3680 2.00000 105 -8.2357 2.00000 106 -8.2040 2.00000 107 -7.8092 2.00000 108 -7.8074 2.00000 109 -7.7957 2.00000 110 -7.7474 2.00000 111 -7.6568 2.00000 112 -7.5861 2.00000 113 -7.5670 2.00000 114 -7.5612 2.00000 115 -7.5546 2.00000 116 -7.5004 2.00000 117 -7.4963 2.00000 118 -7.4904 2.00000 119 -7.4322 2.00000 120 -7.4230 2.00000 121 -7.3577 2.00000 122 -7.3095 2.00000 123 -7.2898 2.00000 124 -7.1750 2.00000 125 -7.0520 2.00000 126 -6.9668 2.00000 127 -6.9659 2.00000 128 -6.8935 2.00000 129 -6.7838 2.00000 130 -6.7417 2.00000 131 -6.6004 2.00000 132 -6.5883 2.00000 133 -6.5635 2.00000 134 -6.4992 2.00000 135 -6.4981 2.00000 136 -6.4511 2.00000 137 -6.4383 2.00000 138 -6.4097 2.00000 139 -6.2764 2.00000 140 -6.2286 2.00000 141 -6.2149 2.00000 142 -6.1919 2.00000 143 -6.1423 2.00000 144 -6.1212 2.00000 145 -6.0236 2.00000 146 -5.9551 2.00000 147 -5.7921 2.00000 148 -5.7765 2.00000 149 -5.5045 2.00000 150 -5.4955 2.00000 151 -5.4245 2.00000 152 -5.3734 2.00000 153 -5.3355 2.00000 154 -5.2631 2.00000 155 -4.9574 2.00000 156 -4.9082 2.00000 157 -4.8022 2.00000 158 -4.7866 2.00000 159 -4.7165 2.00000 160 -4.6072 2.00000 161 -4.5590 2.00000 162 -4.5434 2.00000 163 -4.4243 2.00000 164 -4.3442 2.00000 165 -4.2535 2.00000 166 -4.2369 2.00000 167 -4.0853 2.00000 168 -4.0740 2.00000 169 -3.9454 2.00000 170 -3.7592 2.00000 171 -3.6335 2.00000 172 -3.6288 2.00000 173 -3.5632 2.00000 174 -3.5259 2.00000 175 -3.5202 2.00000 176 -3.4718 2.00000 177 -3.4472 2.00000 178 -3.4416 2.00000 179 -3.4376 2.00000 180 -3.3909 2.00000 181 -3.3051 2.00000 182 -3.2935 2.00000 183 -3.2595 2.00000 184 -3.2549 2.00000 185 -3.2363 2.00000 186 -3.1654 2.00000 187 -3.1591 2.00000 188 -3.1564 2.00000 189 -3.1140 2.00000 190 -3.0941 2.00000 191 -3.0165 2.00000 192 -3.0146 2.00000 193 -3.0030 2.00000 194 -2.9617 2.00000 195 -2.9464 2.00000 196 -2.9242 2.00000 197 -2.9075 2.00000 198 -2.8931 2.00000 199 -2.7976 2.00000 200 -2.7887 2.00000 201 -2.7141 2.00000 202 -2.6505 2.00000 203 -2.6326 2.00000 204 -2.6249 2.00000 205 -2.6075 2.00000 206 -2.6007 2.00000 207 -2.5882 2.00000 208 -2.4903 2.00000 209 -2.4481 2.00000 210 -2.4312 2.00000 211 -2.4123 2.00000 212 -2.3685 2.00000 213 -2.3481 2.00000 214 -2.3064 2.00000 215 -2.2929 2.00000 216 -2.2718 2.00000 217 -2.2634 2.00000 218 -2.2524 2.00000 219 -2.0898 2.00000 220 -2.0790 2.00000 221 -2.0709 2.00000 222 -1.9717 2.00000 223 -1.9518 2.00000 224 -1.8566 2.00000 225 -1.8329 2.00000 226 -1.7882 2.00000 227 -1.7631 2.00000 228 -1.7114 2.00000 229 -1.6733 2.00000 230 -1.6639 2.00000 231 -1.6528 2.00000 232 -1.6349 2.00000 233 -1.6028 2.00000 234 -1.5851 2.00000 235 -1.5612 2.00000 236 -1.5520 2.00000 237 -1.5007 2.00000 238 -1.4272 2.00000 239 -1.3990 2.00000 240 -1.3636 2.00000 241 -1.3628 2.00000 242 -1.3463 2.00000 243 -1.3381 2.00000 244 -1.2707 2.00000 245 -1.2460 2.00000 246 -1.1692 2.00000 247 -1.1266 2.00000 248 -1.1033 2.00000 249 -1.0729 2.00000 250 -1.0611 2.00000 251 -1.0586 2.00000 252 -1.0507 2.00000 253 -1.0376 2.00000 254 -1.0247 2.00000 255 -0.9875 2.00000 256 -0.9413 2.00000 257 -0.9311 2.00000 258 -0.9291 2.00000 259 -0.9203 2.00000 260 -0.9185 2.00000 261 -0.8868 2.00000 262 -0.8823 2.00000 263 -0.8462 2.00000 264 -0.8433 2.00000 265 -0.8305 2.00000 266 -0.8092 2.00000 267 -0.7986 2.00000 268 -0.7976 2.00000 269 -0.7933 2.00000 270 -0.7455 2.00000 271 -0.7190 2.00000 272 -0.7126 2.00000 273 -0.6967 2.00000 274 -0.6855 2.00000 275 -0.6303 2.00000 276 -0.6012 2.00000 277 -0.5596 2.00000 278 -0.5439 2.00000 279 -0.4973 2.00000 280 -0.4908 2.00000 281 5.0042 0.00000 282 5.2239 0.00000 283 5.2433 0.00000 284 6.0378 0.00000 285 6.2558 0.00000 286 6.4196 0.00000 287 6.5765 0.00000 288 6.6743 0.00000 289 6.7347 0.00000 290 6.8033 0.00000 291 7.0160 0.00000 292 7.0715 0.00000 293 7.1520 0.00000 294 7.2113 0.00000 295 7.2922 0.00000 296 7.3714 0.00000 297 7.4509 0.00000 298 7.4636 0.00000 299 7.4772 0.00000 300 7.4943 0.00000 301 7.5369 0.00000 302 7.6627 0.00000 303 7.6676 0.00000 304 7.7454 0.00000 305 7.7762 0.00000 306 7.7788 0.00000 307 7.7926 0.00000 308 7.8571 0.00000 309 7.8693 0.00000 310 7.9143 0.00000 311 7.9554 0.00000 312 7.9730 0.00000 313 8.0278 0.00000 314 8.0659 0.00000 315 8.1119 0.00000 316 8.1643 0.00000 317 8.1928 0.00000 318 8.2157 0.00000 319 8.2310 0.00000 320 8.2353 0.00000 321 8.2913 0.00000 322 8.3265 0.00000 323 8.3470 0.00000 324 8.4049 0.00000 325 8.4345 0.00000 326 8.4661 0.00000 327 8.4694 0.00000 328 8.5076 0.00000 329 8.5562 0.00000 330 8.5767 0.00000 331 8.5816 0.00000 332 8.6555 0.00000 333 8.7131 0.00000 334 8.7156 0.00000 335 8.7264 0.00000 336 8.7626 0.00000 337 8.7648 0.00000 338 8.7890 0.00000 339 8.7943 0.00000 340 8.9261 0.00000 341 8.9372 0.00000 342 8.9473 0.00000 343 8.9558 0.00000 344 9.0038 0.00000 345 9.0292 0.00000 346 9.0327 0.00000 347 9.0649 0.00000 348 9.1447 0.00000 349 9.1704 0.00000 350 9.2127 0.00000 351 9.2583 0.00000 352 9.2638 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9856 2.00000 2 -27.9856 2.00000 3 -27.7644 2.00000 4 -27.7643 2.00000 5 -27.6449 2.00000 6 -27.6449 2.00000 7 -27.6379 2.00000 8 -27.6378 2.00000 9 -23.3721 2.00000 10 -23.3606 2.00000 11 -23.3066 2.00000 12 -23.3024 2.00000 13 -23.1696 2.00000 14 -23.1618 2.00000 15 -23.1076 2.00000 16 -23.1011 2.00000 17 -20.6110 2.00000 18 -20.6087 2.00000 19 -20.2587 2.00000 20 -20.2518 2.00000 21 -19.8350 2.00000 22 -19.8277 2.00000 23 -19.8153 2.00000 24 -19.7502 2.00000 25 -19.7352 2.00000 26 -19.7261 2.00000 27 -19.7171 2.00000 28 -19.7142 2.00000 29 -19.7050 2.00000 30 -19.6718 2.00000 31 -19.6554 2.00000 32 -19.6514 2.00000 33 -19.5995 2.00000 34 -19.5969 2.00000 35 -19.4522 2.00000 36 -19.3769 2.00000 37 -19.3373 2.00000 38 -19.2911 2.00000 39 -19.1972 2.00000 40 -19.1660 2.00000 41 -19.1460 2.00000 42 -19.1291 2.00000 43 -19.0994 2.00000 44 -19.0684 2.00000 45 -19.0670 2.00000 46 -19.0519 2.00000 47 -19.0516 2.00000 48 -19.0476 2.00000 49 -19.0420 2.00000 50 -19.0409 2.00000 51 -19.0112 2.00000 52 -18.9806 2.00000 53 -18.9562 2.00000 54 -18.9317 2.00000 55 -18.9297 2.00000 56 -18.9054 2.00000 57 -18.8976 2.00000 58 -18.8967 2.00000 59 -18.8490 2.00000 60 -18.8331 2.00000 61 -18.7983 2.00000 62 -18.7859 2.00000 63 -13.4673 2.00000 64 -13.4670 2.00000 65 -13.0365 2.00000 66 -13.0344 2.00000 67 -12.9893 2.00000 68 -12.9878 2.00000 69 -12.8598 2.00000 70 -12.8576 2.00000 71 -11.5131 2.00000 72 -11.5121 2.00000 73 -11.4917 2.00000 74 -11.4900 2.00000 75 -11.4627 2.00000 76 -11.4622 2.00000 77 -11.2962 2.00000 78 -11.2937 2.00000 79 -11.2745 2.00000 80 -11.2702 2.00000 81 -11.2635 2.00000 82 -11.2621 2.00000 83 -11.2388 2.00000 84 -11.2341 2.00000 85 -11.1912 2.00000 86 -11.1882 2.00000 87 -11.1575 2.00000 88 -11.1546 2.00000 89 -11.1444 2.00000 90 -11.1436 2.00000 91 -11.1394 2.00000 92 -11.1366 2.00000 93 -11.1249 2.00000 94 -11.1242 2.00000 95 -9.3872 2.00000 96 -9.2572 2.00000 97 -9.1648 2.00000 98 -9.1587 2.00000 99 -8.9927 2.00000 100 -8.9678 2.00000 101 -8.9385 2.00000 102 -8.8028 2.00000 103 -8.3765 2.00000 104 -8.3709 2.00000 105 -8.2294 2.00000 106 -8.2209 2.00000 107 -7.7994 2.00000 108 -7.7988 2.00000 109 -7.7922 2.00000 110 -7.7846 2.00000 111 -7.6442 2.00000 112 -7.6116 2.00000 113 -7.5617 2.00000 114 -7.5579 2.00000 115 -7.5256 2.00000 116 -7.4952 2.00000 117 -7.4930 2.00000 118 -7.4779 2.00000 119 -7.4778 2.00000 120 -7.4103 2.00000 121 -7.3535 2.00000 122 -7.2941 2.00000 123 -7.2594 2.00000 124 -7.1914 2.00000 125 -7.0507 2.00000 126 -6.9883 2.00000 127 -6.8905 2.00000 128 -6.8618 2.00000 129 -6.7366 2.00000 130 -6.7305 2.00000 131 -6.6371 2.00000 132 -6.5869 2.00000 133 -6.5625 2.00000 134 -6.4938 2.00000 135 -6.4908 2.00000 136 -6.4111 2.00000 137 -6.3729 2.00000 138 -6.3620 2.00000 139 -6.3332 2.00000 140 -6.3094 2.00000 141 -6.2853 2.00000 142 -6.1762 2.00000 143 -6.1744 2.00000 144 -6.1451 2.00000 145 -5.9857 2.00000 146 -5.9840 2.00000 147 -5.8100 2.00000 148 -5.7431 2.00000 149 -5.5237 2.00000 150 -5.5185 2.00000 151 -5.4245 2.00000 152 -5.3325 2.00000 153 -5.2817 2.00000 154 -5.2573 2.00000 155 -4.9957 2.00000 156 -4.9138 2.00000 157 -4.8637 2.00000 158 -4.7075 2.00000 159 -4.6956 2.00000 160 -4.6751 2.00000 161 -4.5573 2.00000 162 -4.4919 2.00000 163 -4.4262 2.00000 164 -4.3550 2.00000 165 -4.2364 2.00000 166 -4.2237 2.00000 167 -4.1062 2.00000 168 -4.0515 2.00000 169 -3.8991 2.00000 170 -3.8796 2.00000 171 -3.6438 2.00000 172 -3.5815 2.00000 173 -3.5660 2.00000 174 -3.5597 2.00000 175 -3.5032 2.00000 176 -3.4678 2.00000 177 -3.4465 2.00000 178 -3.4400 2.00000 179 -3.4269 2.00000 180 -3.3930 2.00000 181 -3.2562 2.00000 182 -3.2252 2.00000 183 -3.2180 2.00000 184 -3.2114 2.00000 185 -3.1893 2.00000 186 -3.1858 2.00000 187 -3.1631 2.00000 188 -3.1222 2.00000 189 -3.1121 2.00000 190 -3.1064 2.00000 191 -3.0767 2.00000 192 -3.0206 2.00000 193 -3.0196 2.00000 194 -2.9812 2.00000 195 -2.9499 2.00000 196 -2.9031 2.00000 197 -2.8617 2.00000 198 -2.8610 2.00000 199 -2.8578 2.00000 200 -2.7936 2.00000 201 -2.7285 2.00000 202 -2.7067 2.00000 203 -2.6733 2.00000 204 -2.6693 2.00000 205 -2.6492 2.00000 206 -2.6071 2.00000 207 -2.5824 2.00000 208 -2.5562 2.00000 209 -2.4590 2.00000 210 -2.4250 2.00000 211 -2.4148 2.00000 212 -2.4118 2.00000 213 -2.3322 2.00000 214 -2.3000 2.00000 215 -2.2684 2.00000 216 -2.2639 2.00000 217 -2.2223 2.00000 218 -2.2074 2.00000 219 -2.0978 2.00000 220 -2.0818 2.00000 221 -1.9968 2.00000 222 -1.9383 2.00000 223 -1.8568 2.00000 224 -1.8335 2.00000 225 -1.8254 2.00000 226 -1.8135 2.00000 227 -1.8052 2.00000 228 -1.6928 2.00000 229 -1.6888 2.00000 230 -1.6608 2.00000 231 -1.6518 2.00000 232 -1.6379 2.00000 233 -1.6201 2.00000 234 -1.6140 2.00000 235 -1.6077 2.00000 236 -1.5634 2.00000 237 -1.5254 2.00000 238 -1.4827 2.00000 239 -1.3750 2.00000 240 -1.3728 2.00000 241 -1.3671 2.00000 242 -1.3336 2.00000 243 -1.2629 2.00000 244 -1.2507 2.00000 245 -1.1859 2.00000 246 -1.1682 2.00000 247 -1.1568 2.00000 248 -1.1351 2.00000 249 -1.1034 2.00000 250 -1.0726 2.00000 251 -1.0576 2.00000 252 -1.0509 2.00000 253 -1.0148 2.00000 254 -1.0012 2.00000 255 -0.9952 2.00000 256 -0.9806 2.00000 257 -0.9721 2.00000 258 -0.9373 2.00000 259 -0.9309 2.00000 260 -0.9238 2.00000 261 -0.9064 2.00000 262 -0.8739 2.00000 263 -0.8560 2.00000 264 -0.8429 2.00000 265 -0.8287 2.00000 266 -0.8264 2.00000 267 -0.8063 2.00000 268 -0.7923 2.00000 269 -0.7701 2.00000 270 -0.7638 2.00000 271 -0.7531 2.00000 272 -0.7388 2.00000 273 -0.7034 2.00000 274 -0.6547 2.00000 275 -0.6073 2.00000 276 -0.5734 2.00000 277 -0.5701 2.00000 278 -0.5635 2.00000 279 -0.5098 2.00000 280 -0.4780 2.00000 281 5.0650 0.00000 282 5.2129 0.00000 283 5.9528 0.00000 284 6.0428 0.00000 285 6.0632 0.00000 286 6.1471 0.00000 287 6.6028 0.00000 288 6.6342 0.00000 289 6.7145 0.00000 290 6.8625 0.00000 291 6.9079 0.00000 292 6.9974 0.00000 293 7.0319 0.00000 294 7.0528 0.00000 295 7.2462 0.00000 296 7.2827 0.00000 297 7.2927 0.00000 298 7.4396 0.00000 299 7.4545 0.00000 300 7.4984 0.00000 301 7.5515 0.00000 302 7.5746 0.00000 303 7.6282 0.00000 304 7.7174 0.00000 305 7.7252 0.00000 306 7.7260 0.00000 307 7.8576 0.00000 308 7.8793 0.00000 309 7.9269 0.00000 310 7.9705 0.00000 311 7.9857 0.00000 312 8.0270 0.00000 313 8.0280 0.00000 314 8.0534 0.00000 315 8.0834 0.00000 316 8.1147 0.00000 317 8.1385 0.00000 318 8.1867 0.00000 319 8.2614 0.00000 320 8.2814 0.00000 321 8.3036 0.00000 322 8.3305 0.00000 323 8.4045 0.00000 324 8.4265 0.00000 325 8.5123 0.00000 326 8.5157 0.00000 327 8.5178 0.00000 328 8.5299 0.00000 329 8.5464 0.00000 330 8.6558 0.00000 331 8.6618 0.00000 332 8.6859 0.00000 333 8.7012 0.00000 334 8.7310 0.00000 335 8.8160 0.00000 336 8.8246 0.00000 337 8.8477 0.00000 338 8.8483 0.00000 339 8.9092 0.00000 340 8.9317 0.00000 341 8.9538 0.00000 342 8.9696 0.00000 343 8.9754 0.00000 344 9.0485 0.00000 345 9.0535 0.00000 346 9.1015 0.00000 347 9.1267 0.00000 348 9.1300 0.00000 349 9.1371 0.00000 350 9.1500 0.00000 351 9.2511 0.00000 352 9.2764 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9856 2.00000 2 -27.9856 2.00000 3 -27.7643 2.00000 4 -27.7643 2.00000 5 -27.6449 2.00000 6 -27.6449 2.00000 7 -27.6379 2.00000 8 -27.6379 2.00000 9 -23.3713 2.00000 10 -23.3616 2.00000 11 -23.3076 2.00000 12 -23.3014 2.00000 13 -23.1702 2.00000 14 -23.1612 2.00000 15 -23.1070 2.00000 16 -23.1019 2.00000 17 -20.6113 2.00000 18 -20.6088 2.00000 19 -20.2588 2.00000 20 -20.2520 2.00000 21 -19.8396 2.00000 22 -19.8314 2.00000 23 -19.8012 2.00000 24 -19.7546 2.00000 25 -19.7363 2.00000 26 -19.7302 2.00000 27 -19.7151 2.00000 28 -19.7128 2.00000 29 -19.7083 2.00000 30 -19.6685 2.00000 31 -19.6549 2.00000 32 -19.6538 2.00000 33 -19.5982 2.00000 34 -19.5979 2.00000 35 -19.4512 2.00000 36 -19.3784 2.00000 37 -19.3379 2.00000 38 -19.2885 2.00000 39 -19.1980 2.00000 40 -19.1716 2.00000 41 -19.1486 2.00000 42 -19.1233 2.00000 43 -19.0978 2.00000 44 -19.0657 2.00000 45 -19.0617 2.00000 46 -19.0558 2.00000 47 -19.0503 2.00000 48 -19.0502 2.00000 49 -19.0439 2.00000 50 -19.0420 2.00000 51 -19.0143 2.00000 52 -18.9793 2.00000 53 -18.9556 2.00000 54 -18.9307 2.00000 55 -18.9305 2.00000 56 -18.9052 2.00000 57 -18.8975 2.00000 58 -18.8973 2.00000 59 -18.8474 2.00000 60 -18.8348 2.00000 61 -18.7992 2.00000 62 -18.7853 2.00000 63 -13.4673 2.00000 64 -13.4670 2.00000 65 -13.0361 2.00000 66 -13.0349 2.00000 67 -12.9888 2.00000 68 -12.9882 2.00000 69 -12.8588 2.00000 70 -12.8584 2.00000 71 -11.5129 2.00000 72 -11.5125 2.00000 73 -11.4913 2.00000 74 -11.4903 2.00000 75 -11.4626 2.00000 76 -11.4622 2.00000 77 -11.2949 2.00000 78 -11.2949 2.00000 79 -11.2738 2.00000 80 -11.2730 2.00000 81 -11.2622 2.00000 82 -11.2618 2.00000 83 -11.2367 2.00000 84 -11.2366 2.00000 85 -11.1897 2.00000 86 -11.1895 2.00000 87 -11.1563 2.00000 88 -11.1560 2.00000 89 -11.1441 2.00000 90 -11.1439 2.00000 91 -11.1381 2.00000 92 -11.1380 2.00000 93 -11.1246 2.00000 94 -11.1244 2.00000 95 -9.3918 2.00000 96 -9.2390 2.00000 97 -9.1724 2.00000 98 -9.1517 2.00000 99 -8.9928 2.00000 100 -8.9721 2.00000 101 -8.9552 2.00000 102 -8.7945 2.00000 103 -8.3768 2.00000 104 -8.3716 2.00000 105 -8.2291 2.00000 106 -8.2188 2.00000 107 -7.8009 2.00000 108 -7.8006 2.00000 109 -7.7970 2.00000 110 -7.7696 2.00000 111 -7.6485 2.00000 112 -7.6280 2.00000 113 -7.5646 2.00000 114 -7.5386 2.00000 115 -7.5379 2.00000 116 -7.5046 2.00000 117 -7.4899 2.00000 118 -7.4808 2.00000 119 -7.4343 2.00000 120 -7.4250 2.00000 121 -7.3544 2.00000 122 -7.2941 2.00000 123 -7.2731 2.00000 124 -7.1683 2.00000 125 -7.1039 2.00000 126 -6.9768 2.00000 127 -6.8855 2.00000 128 -6.8690 2.00000 129 -6.7096 2.00000 130 -6.6788 2.00000 131 -6.6594 2.00000 132 -6.6428 2.00000 133 -6.5225 2.00000 134 -6.5149 2.00000 135 -6.4992 2.00000 136 -6.4221 2.00000 137 -6.3681 2.00000 138 -6.3492 2.00000 139 -6.3385 2.00000 140 -6.3157 2.00000 141 -6.2470 2.00000 142 -6.1763 2.00000 143 -6.1751 2.00000 144 -6.1706 2.00000 145 -6.0006 2.00000 146 -5.9671 2.00000 147 -5.7916 2.00000 148 -5.7615 2.00000 149 -5.5187 2.00000 150 -5.4991 2.00000 151 -5.4266 2.00000 152 -5.3321 2.00000 153 -5.2965 2.00000 154 -5.2710 2.00000 155 -4.9608 2.00000 156 -4.9586 2.00000 157 -4.8302 2.00000 158 -4.7409 2.00000 159 -4.7013 2.00000 160 -4.6369 2.00000 161 -4.5524 2.00000 162 -4.4855 2.00000 163 -4.4552 2.00000 164 -4.3558 2.00000 165 -4.2358 2.00000 166 -4.2351 2.00000 167 -4.1073 2.00000 168 -4.0530 2.00000 169 -3.8887 2.00000 170 -3.8807 2.00000 171 -3.6469 2.00000 172 -3.6052 2.00000 173 -3.5828 2.00000 174 -3.5054 2.00000 175 -3.5014 2.00000 176 -3.4911 2.00000 177 -3.4419 2.00000 178 -3.4353 2.00000 179 -3.4295 2.00000 180 -3.3948 2.00000 181 -3.2676 2.00000 182 -3.2147 2.00000 183 -3.2144 2.00000 184 -3.2007 2.00000 185 -3.1727 2.00000 186 -3.1673 2.00000 187 -3.1589 2.00000 188 -3.1266 2.00000 189 -3.1236 2.00000 190 -3.1117 2.00000 191 -3.0909 2.00000 192 -3.0495 2.00000 193 -3.0431 2.00000 194 -2.9336 2.00000 195 -2.9134 2.00000 196 -2.9104 2.00000 197 -2.8781 2.00000 198 -2.8488 2.00000 199 -2.8234 2.00000 200 -2.7924 2.00000 201 -2.7308 2.00000 202 -2.7260 2.00000 203 -2.7035 2.00000 204 -2.6894 2.00000 205 -2.6337 2.00000 206 -2.6221 2.00000 207 -2.5899 2.00000 208 -2.5780 2.00000 209 -2.4370 2.00000 210 -2.4158 2.00000 211 -2.3837 2.00000 212 -2.3686 2.00000 213 -2.3341 2.00000 214 -2.3267 2.00000 215 -2.2792 2.00000 216 -2.2516 2.00000 217 -2.2339 2.00000 218 -2.2334 2.00000 219 -2.0974 2.00000 220 -2.0849 2.00000 221 -1.9951 2.00000 222 -1.9360 2.00000 223 -1.8519 2.00000 224 -1.8460 2.00000 225 -1.8292 2.00000 226 -1.8287 2.00000 227 -1.7995 2.00000 228 -1.7104 2.00000 229 -1.6759 2.00000 230 -1.6585 2.00000 231 -1.6520 2.00000 232 -1.6362 2.00000 233 -1.6124 2.00000 234 -1.6121 2.00000 235 -1.5971 2.00000 236 -1.5377 2.00000 237 -1.5205 2.00000 238 -1.5197 2.00000 239 -1.3836 2.00000 240 -1.3628 2.00000 241 -1.3567 2.00000 242 -1.3503 2.00000 243 -1.2657 2.00000 244 -1.2569 2.00000 245 -1.2140 2.00000 246 -1.1720 2.00000 247 -1.1344 2.00000 248 -1.1063 2.00000 249 -1.0867 2.00000 250 -1.0821 2.00000 251 -1.0733 2.00000 252 -1.0488 2.00000 253 -1.0308 2.00000 254 -1.0167 2.00000 255 -0.9816 2.00000 256 -0.9733 2.00000 257 -0.9597 2.00000 258 -0.9380 2.00000 259 -0.9257 2.00000 260 -0.9088 2.00000 261 -0.8928 2.00000 262 -0.8664 2.00000 263 -0.8591 2.00000 264 -0.8583 2.00000 265 -0.8344 2.00000 266 -0.8261 2.00000 267 -0.8064 2.00000 268 -0.7926 2.00000 269 -0.7703 2.00000 270 -0.7595 2.00000 271 -0.7487 2.00000 272 -0.7425 2.00000 273 -0.6982 2.00000 274 -0.6872 2.00000 275 -0.6298 2.00000 276 -0.5773 2.00000 277 -0.5603 2.00000 278 -0.5304 2.00000 279 -0.5078 2.00000 280 -0.4976 2.00000 281 5.2025 0.00000 282 5.3794 0.00000 283 5.6451 0.00000 284 5.6915 0.00000 285 6.2788 0.00000 286 6.3317 0.00000 287 6.4095 0.00000 288 6.4895 0.00000 289 6.7486 0.00000 290 6.8277 0.00000 291 6.8985 0.00000 292 7.0891 0.00000 293 7.1268 0.00000 294 7.2304 0.00000 295 7.2506 0.00000 296 7.2982 0.00000 297 7.3063 0.00000 298 7.4008 0.00000 299 7.4461 0.00000 300 7.5339 0.00000 301 7.5401 0.00000 302 7.5499 0.00000 303 7.6476 0.00000 304 7.7483 0.00000 305 7.7823 0.00000 306 7.8021 0.00000 307 7.8335 0.00000 308 7.9062 0.00000 309 7.9265 0.00000 310 7.9533 0.00000 311 7.9938 0.00000 312 8.0266 0.00000 313 8.0333 0.00000 314 8.0610 0.00000 315 8.0988 0.00000 316 8.1123 0.00000 317 8.1348 0.00000 318 8.1740 0.00000 319 8.1981 0.00000 320 8.2262 0.00000 321 8.2765 0.00000 322 8.2992 0.00000 323 8.3459 0.00000 324 8.4460 0.00000 325 8.4517 0.00000 326 8.4639 0.00000 327 8.4947 0.00000 328 8.5391 0.00000 329 8.5872 0.00000 330 8.6052 0.00000 331 8.6775 0.00000 332 8.6874 0.00000 333 8.7252 0.00000 334 8.7491 0.00000 335 8.7885 0.00000 336 8.7973 0.00000 337 8.8053 0.00000 338 8.8436 0.00000 339 8.8810 0.00000 340 8.9042 0.00000 341 8.9742 0.00000 342 8.9957 0.00000 343 9.0343 0.00000 344 9.0380 0.00000 345 9.0626 0.00000 346 9.0972 0.00000 347 9.1312 0.00000 348 9.1456 0.00000 349 9.1765 0.00000 350 9.2012 0.00000 351 9.2648 0.00000 352 9.2941 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9856 2.00000 2 -27.9856 2.00000 3 -27.7644 2.00000 4 -27.7643 2.00000 5 -27.6449 2.00000 6 -27.6449 2.00000 7 -27.6379 2.00000 8 -27.6378 2.00000 9 -23.3704 2.00000 10 -23.3625 2.00000 11 -23.3086 2.00000 12 -23.3005 2.00000 13 -23.1708 2.00000 14 -23.1605 2.00000 15 -23.1064 2.00000 16 -23.1025 2.00000 17 -20.6113 2.00000 18 -20.6087 2.00000 19 -20.2587 2.00000 20 -20.2520 2.00000 21 -19.8440 2.00000 22 -19.8303 2.00000 23 -19.7901 2.00000 24 -19.7559 2.00000 25 -19.7474 2.00000 26 -19.7257 2.00000 27 -19.7185 2.00000 28 -19.7153 2.00000 29 -19.7069 2.00000 30 -19.6622 2.00000 31 -19.6610 2.00000 32 -19.6493 2.00000 33 -19.5984 2.00000 34 -19.5974 2.00000 35 -19.4513 2.00000 36 -19.3803 2.00000 37 -19.3391 2.00000 38 -19.2847 2.00000 39 -19.1987 2.00000 40 -19.1755 2.00000 41 -19.1533 2.00000 42 -19.1153 2.00000 43 -19.0976 2.00000 44 -19.0638 2.00000 45 -19.0573 2.00000 46 -19.0559 2.00000 47 -19.0553 2.00000 48 -19.0484 2.00000 49 -19.0436 2.00000 50 -19.0410 2.00000 51 -19.0190 2.00000 52 -18.9793 2.00000 53 -18.9555 2.00000 54 -18.9314 2.00000 55 -18.9313 2.00000 56 -18.9049 2.00000 57 -18.8977 2.00000 58 -18.8965 2.00000 59 -18.8450 2.00000 60 -18.8364 2.00000 61 -18.8001 2.00000 62 -18.7848 2.00000 63 -13.4677 2.00000 64 -13.4666 2.00000 65 -13.0356 2.00000 66 -13.0354 2.00000 67 -12.9885 2.00000 68 -12.9883 2.00000 69 -12.8599 2.00000 70 -12.8572 2.00000 71 -11.5128 2.00000 72 -11.5127 2.00000 73 -11.4927 2.00000 74 -11.4890 2.00000 75 -11.4625 2.00000 76 -11.4624 2.00000 77 -11.2961 2.00000 78 -11.2937 2.00000 79 -11.2737 2.00000 80 -11.2715 2.00000 81 -11.2632 2.00000 82 -11.2631 2.00000 83 -11.2394 2.00000 84 -11.2334 2.00000 85 -11.1907 2.00000 86 -11.1893 2.00000 87 -11.1578 2.00000 88 -11.1542 2.00000 89 -11.1456 2.00000 90 -11.1427 2.00000 91 -11.1400 2.00000 92 -11.1360 2.00000 93 -11.1249 2.00000 94 -11.1240 2.00000 95 -9.3954 2.00000 96 -9.2276 2.00000 97 -9.1525 2.00000 98 -9.1501 2.00000 99 -9.0383 2.00000 100 -8.9843 2.00000 101 -8.9313 2.00000 102 -8.7881 2.00000 103 -8.3781 2.00000 104 -8.3731 2.00000 105 -8.2286 2.00000 106 -8.2172 2.00000 107 -7.8052 2.00000 108 -7.8018 2.00000 109 -7.7927 2.00000 110 -7.7497 2.00000 111 -7.6514 2.00000 112 -7.6420 2.00000 113 -7.5597 2.00000 114 -7.5492 2.00000 115 -7.5475 2.00000 116 -7.5147 2.00000 117 -7.4987 2.00000 118 -7.4554 2.00000 119 -7.4172 2.00000 120 -7.4148 2.00000 121 -7.3754 2.00000 122 -7.2944 2.00000 123 -7.2856 2.00000 124 -7.1906 2.00000 125 -7.0751 2.00000 126 -6.9669 2.00000 127 -6.8558 2.00000 128 -6.8431 2.00000 129 -6.7482 2.00000 130 -6.7373 2.00000 131 -6.6712 2.00000 132 -6.5811 2.00000 133 -6.5584 2.00000 134 -6.5284 2.00000 135 -6.4813 2.00000 136 -6.4184 2.00000 137 -6.3733 2.00000 138 -6.3322 2.00000 139 -6.3302 2.00000 140 -6.3129 2.00000 141 -6.2377 2.00000 142 -6.2162 2.00000 143 -6.1749 2.00000 144 -6.1461 2.00000 145 -6.0201 2.00000 146 -5.9433 2.00000 147 -5.7813 2.00000 148 -5.7782 2.00000 149 -5.5157 2.00000 150 -5.4777 2.00000 151 -5.4276 2.00000 152 -5.3371 2.00000 153 -5.3325 2.00000 154 -5.2454 2.00000 155 -4.9886 2.00000 156 -4.9399 2.00000 157 -4.8011 2.00000 158 -4.7945 2.00000 159 -4.6856 2.00000 160 -4.6103 2.00000 161 -4.5444 2.00000 162 -4.5016 2.00000 163 -4.4610 2.00000 164 -4.3704 2.00000 165 -4.2510 2.00000 166 -4.2191 2.00000 167 -4.1201 2.00000 168 -4.0441 2.00000 169 -3.8819 2.00000 170 -3.8762 2.00000 171 -3.6483 2.00000 172 -3.6450 2.00000 173 -3.5395 2.00000 174 -3.5057 2.00000 175 -3.4970 2.00000 176 -3.4902 2.00000 177 -3.4451 2.00000 178 -3.4436 2.00000 179 -3.4376 2.00000 180 -3.4015 2.00000 181 -3.2361 2.00000 182 -3.2183 2.00000 183 -3.2118 2.00000 184 -3.2093 2.00000 185 -3.1838 2.00000 186 -3.1625 2.00000 187 -3.1266 2.00000 188 -3.1120 2.00000 189 -3.1077 2.00000 190 -3.0988 2.00000 191 -3.0640 2.00000 192 -3.0489 2.00000 193 -3.0485 2.00000 194 -3.0093 2.00000 195 -2.9772 2.00000 196 -2.9027 2.00000 197 -2.8711 2.00000 198 -2.8363 2.00000 199 -2.8014 2.00000 200 -2.7901 2.00000 201 -2.7178 2.00000 202 -2.7135 2.00000 203 -2.6968 2.00000 204 -2.6720 2.00000 205 -2.6702 2.00000 206 -2.6015 2.00000 207 -2.5749 2.00000 208 -2.5747 2.00000 209 -2.4677 2.00000 210 -2.4320 2.00000 211 -2.3874 2.00000 212 -2.3776 2.00000 213 -2.3524 2.00000 214 -2.3042 2.00000 215 -2.2636 2.00000 216 -2.2512 2.00000 217 -2.2456 2.00000 218 -2.2239 2.00000 219 -2.0947 2.00000 220 -2.0858 2.00000 221 -2.0049 2.00000 222 -1.9401 2.00000 223 -1.8647 2.00000 224 -1.8433 2.00000 225 -1.8417 2.00000 226 -1.8277 2.00000 227 -1.7938 2.00000 228 -1.7111 2.00000 229 -1.6754 2.00000 230 -1.6557 2.00000 231 -1.6405 2.00000 232 -1.6378 2.00000 233 -1.6115 2.00000 234 -1.6098 2.00000 235 -1.5800 2.00000 236 -1.5571 2.00000 237 -1.5170 2.00000 238 -1.5059 2.00000 239 -1.3890 2.00000 240 -1.3717 2.00000 241 -1.3594 2.00000 242 -1.3548 2.00000 243 -1.2920 2.00000 244 -1.2759 2.00000 245 -1.1937 2.00000 246 -1.1685 2.00000 247 -1.1127 2.00000 248 -1.1124 2.00000 249 -1.0801 2.00000 250 -1.0701 2.00000 251 -1.0627 2.00000 252 -1.0565 2.00000 253 -1.0403 2.00000 254 -1.0010 2.00000 255 -0.9888 2.00000 256 -0.9763 2.00000 257 -0.9550 2.00000 258 -0.9288 2.00000 259 -0.9264 2.00000 260 -0.9039 2.00000 261 -0.8957 2.00000 262 -0.8632 2.00000 263 -0.8496 2.00000 264 -0.8491 2.00000 265 -0.8397 2.00000 266 -0.8333 2.00000 267 -0.8237 2.00000 268 -0.8156 2.00000 269 -0.7740 2.00000 270 -0.7484 2.00000 271 -0.7480 2.00000 272 -0.7376 2.00000 273 -0.6918 2.00000 274 -0.6876 2.00000 275 -0.6422 2.00000 276 -0.5936 2.00000 277 -0.5524 2.00000 278 -0.5381 2.00000 279 -0.4933 2.00000 280 -0.4920 2.00000 281 5.2879 0.00000 282 5.4134 0.00000 283 5.7040 0.00000 284 5.8137 0.00000 285 5.8808 0.00000 286 6.1284 0.00000 287 6.4348 0.00000 288 6.5946 0.00000 289 6.6331 0.00000 290 6.7987 0.00000 291 7.0751 0.00000 292 7.0949 0.00000 293 7.1709 0.00000 294 7.2471 0.00000 295 7.2517 0.00000 296 7.2639 0.00000 297 7.3780 0.00000 298 7.4315 0.00000 299 7.4505 0.00000 300 7.4902 0.00000 301 7.5919 0.00000 302 7.7066 0.00000 303 7.7370 0.00000 304 7.7577 0.00000 305 7.7603 0.00000 306 7.8209 0.00000 307 7.8657 0.00000 308 7.8745 0.00000 309 7.8928 0.00000 310 7.9721 0.00000 311 7.9796 0.00000 312 8.0374 0.00000 313 8.0528 0.00000 314 8.0625 0.00000 315 8.0787 0.00000 316 8.1436 0.00000 317 8.1520 0.00000 318 8.1553 0.00000 319 8.1961 0.00000 320 8.2238 0.00000 321 8.2392 0.00000 322 8.2634 0.00000 323 8.2853 0.00000 324 8.2893 0.00000 325 8.4405 0.00000 326 8.5009 0.00000 327 8.5129 0.00000 328 8.6062 0.00000 329 8.6090 0.00000 330 8.6184 0.00000 331 8.6677 0.00000 332 8.6747 0.00000 333 8.6996 0.00000 334 8.7186 0.00000 335 8.7496 0.00000 336 8.7667 0.00000 337 8.7686 0.00000 338 8.7763 0.00000 339 8.8359 0.00000 340 8.9529 0.00000 341 8.9692 0.00000 342 9.0026 0.00000 343 9.0558 0.00000 344 9.0945 0.00000 345 9.1015 0.00000 346 9.1190 0.00000 347 9.1254 0.00000 348 9.1785 0.00000 349 9.1877 0.00000 350 9.2191 0.00000 351 9.2609 0.00000 352 9.3396 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.153 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.153 -2.161 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.725 0.000 -0.000 -16.480 0.000 -0.000 -0.000 -0.001 0.000 -16.728 0.002 0.000 -16.482 0.002 -0.002 -0.003 -0.000 0.002 -16.727 -0.000 0.002 -16.481 0.000 0.000 -16.480 0.000 -0.000 -16.230 0.000 -0.000 -0.000 -0.001 0.000 -16.482 0.002 0.000 -16.233 0.002 -0.002 -0.003 -0.000 0.002 -16.481 -0.000 0.002 -16.232 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.002 0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.049 0.000 0.011 0.050 0.000 0.000 0.001 -0.001 0.000 -0.006 0.227 0.000 0.065 0.072 0.000 -0.058 -0.045 0.000 0.000 0.002 0.001 -0.001 0.000 0.000 3.396 0.000 0.000 -1.370 0.000 0.000 0.044 0.009 0.000 0.000 0.000 -0.010 0.065 0.000 3.321 0.057 -0.000 -1.325 -0.040 0.000 0.000 0.030 -0.009 -0.010 -0.049 0.072 0.000 0.057 3.310 0.000 -0.040 -1.301 0.000 0.000 -0.028 -0.017 0.003 0.000 0.000 -1.370 -0.000 0.000 1.355 0.000 0.000 -0.034 -0.008 0.000 0.000 0.000 0.011 -0.058 0.000 -1.325 -0.040 0.000 1.338 0.023 0.000 0.000 -0.025 0.013 0.009 0.050 -0.045 0.000 -0.040 -1.301 0.000 0.023 1.302 0.000 0.000 0.022 0.015 0.001 0.000 0.000 0.044 0.000 0.000 -0.034 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.030 -0.028 0.000 -0.025 0.022 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.009 -0.017 0.000 0.013 0.015 0.000 0.000 0.002 0.003 -0.000 0.000 -0.001 0.000 -0.010 0.003 0.000 0.009 0.001 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2964856 Edisp (eV): -12.31467 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1148.71112 1148.71112 1148.71112 Ewald -5184.86421 -7814.60829 -7933.62910 -0.00000 0.00000 325.47074 Hartree 5838.27899 4112.96739 4154.09735 -0.00002 0.00001 294.23970 E(xc) -2508.23537 -2513.71188 -2513.43860 0.00016 0.00001 0.60046 Local -8867.26987 -4728.66240 -4624.94782 0.00182 0.00001 -636.45033 n-local -686.72437 -694.00420 -697.18751 -0.01365 -0.00054 -1.29869 augment 154.06558 167.05880 164.23569 -0.00090 -0.00004 1.94060 Kinetic 10118.58297 10335.33090 10314.41629 0.06089 0.00537 15.18319 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.04819 -13.28418 -13.96674 -0.00000 0.00000 0.29510 ------------------------------------------------------------------------------------- Total -0.50335 -0.20274 -1.70933 0.00000 0.00000 -0.01923 in kB -0.53650 -0.21609 -1.82189 0.00000 0.00000 -0.02050 external pressure = -0.86 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1503.19 direct lattice vectors reciprocal lattice vectors 19.492859110 0.000000000 -0.074332261 0.051318196 -0.061081612 0.004551946 9.746429555 8.185769513 -0.037166131 0.000000000 0.122163225 0.000000000 -0.835895442 0.000000000 9.423802750 0.000404783 0.000000000 0.106150180 length of vectors 19.493000835 12.727964995 9.460802263 0.079907702 0.122163225 0.106150952 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.142E+03 0.572E-05 0.557E+02 0.141E+03 0.600E-11 -.560E+02 0.117E+01 0.000E+00 0.309E+00 0.128E-01 0.524E-06 -.882E-03 0.142E+03 -.572E-05 -.557E+02 -.141E+03 -.328E-11 0.560E+02 -.117E+01 0.000E+00 -.309E+00 -.128E-01 -.524E-06 0.882E-03 -.146E+03 -.186E-05 0.700E+02 0.145E+03 0.120E-10 -.699E+02 0.110E+01 0.000E+00 -.729E-01 -.649E-02 -.510E-06 -.189E-02 0.146E+03 0.186E-05 -.700E+02 -.145E+03 -.120E-10 0.699E+02 -.110E+01 0.000E+00 0.729E-01 0.649E-02 0.510E-06 0.189E-02 -.342E+02 -.778E+02 -.694E+02 0.335E+02 0.771E+02 0.697E+02 0.593E+00 0.677E+00 -.175E+00 0.103E-01 -.140E-02 0.398E-02 0.342E+02 -.778E+02 0.694E+02 -.335E+02 0.771E+02 -.697E+02 -.593E+00 0.677E+00 0.175E+00 -.103E-01 -.141E-02 -.398E-02 0.342E+02 0.778E+02 0.694E+02 -.335E+02 -.771E+02 -.697E+02 -.593E+00 -.677E+00 0.175E+00 -.103E-01 0.140E-02 -.398E-02 -.342E+02 0.778E+02 -.694E+02 0.335E+02 -.771E+02 0.697E+02 0.593E+00 -.677E+00 -.175E+00 0.103E-01 0.141E-02 0.398E-02 -.640E-13 -.260E-13 -.284E-11 0.357E-12 0.231E-12 0.122E-12 -.129E-24 0.000E+00 0.000E+00 -.321E-12 0.153E-13 -.355E-13 0.612E-13 0.240E-13 0.186E-14 -.364E-12 -.500E-12 -.178E-13 0.543E-23 0.000E+00 0.827E-24 0.413E-12 0.451E-13 0.148E-12 -.830E-13 0.598E-14 -.202E-13 0.503E-12 0.628E-12 0.142E-11 0.847E-24 0.000E+00 0.000E+00 0.549E-12 -.303E-13 -.106E-11 -.664E-12 -.295E-12 0.209E-11 -.430E-12 -.340E-12 -.275E-12 -.226E-23 0.000E+00 0.000E+00 0.116E-12 0.193E-12 0.340E-13 0.256E+01 0.225E+01 -.117E+01 -.257E+01 -.198E+01 0.871E+00 0.166E-01 -.215E+00 0.263E+00 0.277E-03 -.300E-02 -.322E-03 -.256E+01 0.225E+01 0.117E+01 0.257E+01 -.198E+01 -.871E+00 -.166E-01 -.215E+00 -.263E+00 -.278E-03 -.300E-02 0.322E-03 -.256E+01 -.225E+01 0.117E+01 0.257E+01 0.198E+01 -.871E+00 -.166E-01 0.215E+00 -.263E+00 -.277E-03 0.300E-02 0.322E-03 0.256E+01 -.225E+01 -.117E+01 -.257E+01 0.198E+01 0.871E+00 0.166E-01 0.215E+00 0.263E+00 0.278E-03 0.300E-02 -.322E-03 -.498E+02 0.377E+01 -.358E+01 0.487E+02 -.537E+01 0.314E+01 0.966E+00 0.148E+01 0.511E+00 0.698E-02 -.992E-03 -.164E-02 0.498E+02 0.377E+01 0.358E+01 -.487E+02 -.537E+01 -.314E+01 -.966E+00 0.148E+01 -.511E+00 -.698E-02 -.993E-03 0.164E-02 0.498E+02 -.377E+01 0.358E+01 -.487E+02 0.537E+01 -.314E+01 -.966E+00 -.148E+01 -.511E+00 -.698E-02 0.992E-03 0.164E-02 -.498E+02 -.377E+01 -.358E+01 0.487E+02 0.537E+01 0.314E+01 0.966E+00 -.148E+01 0.511E+00 0.698E-02 0.993E-03 -.164E-02 0.541E+02 -.143E+01 0.288E+01 -.565E+02 0.270E+01 -.217E+01 0.237E+01 -.113E+01 -.562E+00 -.407E-02 -.105E-01 -.136E-02 -.541E+02 -.143E+01 -.288E+01 0.565E+02 0.270E+01 0.217E+01 -.237E+01 -.113E+01 0.562E+00 0.407E-02 -.105E-01 0.136E-02 -.541E+02 0.143E+01 -.288E+01 0.565E+02 -.270E+01 0.217E+01 -.237E+01 0.113E+01 0.562E+00 0.407E-02 0.105E-01 0.136E-02 0.541E+02 0.143E+01 0.288E+01 -.565E+02 -.270E+01 -.217E+01 0.237E+01 0.113E+01 -.562E+00 -.407E-02 0.105E-01 -.136E-02 -.318E+00 -.193E-05 -.524E+02 0.308E-01 -.147E-11 0.526E+02 0.355E+00 0.000E+00 -.191E+00 -.399E-02 -.310E-06 -.410E-02 0.318E+00 0.193E-05 0.524E+02 -.308E-01 -.389E-11 -.526E+02 -.355E+00 0.000E+00 0.191E+00 0.399E-02 0.310E-06 0.410E-02 0.505E+01 0.308E-05 0.669E+02 -.518E+01 0.305E-11 -.674E+02 0.157E+00 0.000E+00 0.476E+00 0.238E-02 -.284E-06 -.103E-02 -.505E+01 -.308E-05 -.669E+02 0.518E+01 -.487E-11 0.674E+02 -.157E+00 0.000E+00 -.476E+00 -.238E-02 0.284E-06 0.103E-02 0.975E+01 -.768E+02 0.377E+02 -.994E+01 0.770E+02 -.381E+02 0.298E+00 -.155E+00 0.298E+00 0.107E-01 -.161E-02 0.170E-02 -.975E+01 -.768E+02 -.377E+02 0.994E+01 0.770E+02 0.381E+02 -.298E+00 -.155E+00 -.298E+00 -.107E-01 -.161E-02 -.170E-02 -.975E+01 0.768E+02 -.377E+02 0.994E+01 -.770E+02 0.381E+02 -.298E+00 0.155E+00 -.298E+00 -.107E-01 0.161E-02 -.170E-02 0.975E+01 0.768E+02 0.377E+02 -.994E+01 -.770E+02 -.381E+02 0.298E+00 0.155E+00 0.298E+00 0.107E-01 0.161E-02 0.170E-02 0.152E+02 -.197E+03 0.115E+03 -.255E+02 0.231E+03 -.137E+03 0.104E+02 -.338E+02 0.224E+02 -.565E-03 -.151E-02 -.331E-02 -.152E+02 -.197E+03 -.115E+03 0.255E+02 0.231E+03 0.137E+03 -.104E+02 -.338E+02 -.224E+02 0.564E-03 -.151E-02 0.331E-02 -.152E+02 0.197E+03 -.115E+03 0.255E+02 -.231E+03 0.137E+03 -.104E+02 0.338E+02 -.224E+02 0.565E-03 0.151E-02 0.331E-02 0.152E+02 0.197E+03 0.115E+03 -.255E+02 -.231E+03 -.137E+03 0.104E+02 0.338E+02 0.224E+02 -.564E-03 0.151E-02 -.331E-02 0.125E+02 0.209E+03 0.116E+03 -.214E+02 -.243E+03 -.140E+03 0.898E+01 0.348E+02 0.245E+02 0.418E-02 -.828E-02 0.298E-02 -.125E+02 0.209E+03 -.116E+03 0.214E+02 -.243E+03 0.140E+03 -.898E+01 0.348E+02 -.245E+02 -.418E-02 -.828E-02 -.298E-02 -.125E+02 -.209E+03 -.116E+03 0.214E+02 0.243E+03 0.140E+03 -.898E+01 -.348E+02 -.245E+02 -.418E-02 0.828E-02 -.298E-02 0.125E+02 -.209E+03 0.116E+03 -.214E+02 0.243E+03 -.140E+03 0.898E+01 -.348E+02 0.245E+02 0.418E-02 0.828E-02 0.298E-02 0.307E+02 0.295E+02 -.221E+03 -.435E+02 -.333E+02 0.260E+03 0.129E+02 0.378E+01 -.396E+02 0.816E-02 -.841E-02 -.538E-03 -.307E+02 0.295E+02 0.221E+03 0.435E+02 -.333E+02 -.260E+03 -.129E+02 0.378E+01 0.396E+02 -.816E-02 -.841E-02 0.538E-03 -.307E+02 -.295E+02 0.221E+03 0.435E+02 0.333E+02 -.260E+03 -.129E+02 -.378E+01 0.396E+02 -.816E-02 0.841E-02 0.538E-03 0.307E+02 -.295E+02 -.221E+03 -.435E+02 0.333E+02 0.260E+03 0.129E+02 -.378E+01 -.396E+02 0.816E-02 0.841E-02 -.538E-03 -.107E+02 -.201E+03 0.902E+02 0.331E+01 0.236E+03 -.106E+03 0.742E+01 -.359E+02 0.161E+02 0.699E-02 -.608E-02 -.447E-03 0.107E+02 -.201E+03 -.902E+02 -.331E+01 0.236E+03 0.106E+03 -.742E+01 -.359E+02 -.161E+02 -.699E-02 -.608E-02 0.447E-03 0.107E+02 0.201E+03 -.902E+02 -.331E+01 -.236E+03 0.106E+03 -.742E+01 0.359E+02 -.161E+02 -.699E-02 0.608E-02 0.447E-03 -.107E+02 0.201E+03 0.902E+02 0.331E+01 -.236E+03 -.106E+03 0.742E+01 0.359E+02 0.161E+02 0.699E-02 0.608E-02 -.447E-03 0.780E+01 0.197E+03 0.950E+02 -.169E+02 -.231E+03 -.111E+03 0.917E+01 0.336E+02 0.157E+02 -.873E-03 -.738E-02 0.555E-03 -.780E+01 0.197E+03 -.950E+02 0.169E+02 -.231E+03 0.111E+03 -.917E+01 0.336E+02 -.157E+02 0.872E-03 -.737E-02 -.555E-03 -.780E+01 -.197E+03 -.950E+02 0.169E+02 0.231E+03 0.111E+03 -.917E+01 -.336E+02 -.157E+02 0.873E-03 0.738E-02 -.555E-03 0.780E+01 -.197E+03 0.950E+02 -.169E+02 0.231E+03 -.111E+03 0.917E+01 -.336E+02 0.157E+02 -.872E-03 0.737E-02 0.555E-03 0.197E+02 -.297E+02 -.207E+03 -.320E+02 0.348E+02 0.245E+03 0.123E+02 -.507E+01 -.373E+02 0.142E-02 -.100E-03 -.200E-02 -.197E+02 -.297E+02 0.207E+03 0.320E+02 0.348E+02 -.245E+03 -.123E+02 -.507E+01 0.373E+02 -.142E-02 -.997E-04 0.200E-02 -.197E+02 0.297E+02 0.207E+03 0.320E+02 -.348E+02 -.245E+03 -.123E+02 0.507E+01 0.373E+02 -.142E-02 0.100E-03 0.200E-02 0.197E+02 0.297E+02 -.207E+03 -.320E+02 -.348E+02 0.245E+03 0.123E+02 0.507E+01 -.373E+02 0.142E-02 0.997E-04 -.200E-02 -.246E+03 -.431E+02 -.101E+02 0.286E+03 0.492E+02 0.141E+02 -.404E+02 -.610E+01 -.403E+01 0.143E-02 -.852E-03 0.242E-02 0.246E+03 -.431E+02 0.101E+02 -.286E+03 0.492E+02 -.141E+02 0.404E+02 -.610E+01 0.403E+01 -.143E-02 -.852E-03 -.242E-02 0.246E+03 0.431E+02 0.101E+02 -.286E+03 -.492E+02 -.141E+02 0.404E+02 0.610E+01 0.403E+01 -.143E-02 0.852E-03 -.242E-02 -.246E+03 0.431E+02 -.101E+02 0.286E+03 -.492E+02 0.141E+02 -.404E+02 0.610E+01 -.403E+01 0.143E-02 0.852E-03 0.242E-02 -.278E+03 0.169E+02 0.585E+01 0.325E+03 -.184E+02 -.504E+01 -.468E+02 0.149E+01 -.837E+00 0.282E-02 -.407E-02 -.506E-03 0.278E+03 0.169E+02 -.585E+01 -.325E+03 -.184E+02 0.504E+01 0.468E+02 0.149E+01 0.837E+00 -.282E-02 -.406E-02 0.506E-03 0.278E+03 -.169E+02 -.585E+01 -.325E+03 0.184E+02 0.504E+01 0.468E+02 -.149E+01 0.837E+00 -.282E-02 0.407E-02 0.506E-03 -.278E+03 -.169E+02 0.585E+01 0.325E+03 0.184E+02 -.504E+01 -.468E+02 -.149E+01 -.837E+00 0.282E-02 0.406E-02 -.506E-03 -.549E+01 0.340E-05 -.977E+02 -.135E+02 -.188E-11 0.653E+02 0.190E+02 -.136E-19 0.323E+02 0.863E-02 -.488E-07 0.429E-02 0.549E+01 -.340E-05 0.977E+02 0.135E+02 -.799E-12 -.653E+02 -.190E+02 0.136E-19 -.323E+02 -.863E-02 0.488E-07 -.429E-02 0.587E+01 0.804E-05 -.100E+03 -.828E+01 -.959E-12 0.662E+02 0.239E+01 -.271E-19 0.340E+02 0.112E-01 0.782E-07 -.393E-02 -.587E+01 -.804E-05 0.100E+03 0.828E+01 -.115E-11 -.662E+02 -.239E+01 0.271E-19 -.340E+02 -.112E-01 -.782E-07 0.393E-02 0.273E+02 0.536E+02 -.430E+01 -.320E+02 -.192E+02 -.268E+01 0.478E+01 -.345E+02 0.707E+01 -.441E-02 -.387E-03 -.506E-02 -.273E+02 0.536E+02 0.430E+01 0.320E+02 -.192E+02 0.268E+01 -.478E+01 -.345E+02 -.707E+01 0.441E-02 -.387E-03 0.506E-02 -.273E+02 -.536E+02 0.430E+01 0.320E+02 0.192E+02 0.268E+01 -.478E+01 0.345E+02 -.707E+01 0.441E-02 0.387E-03 0.506E-02 0.273E+02 -.536E+02 -.430E+01 -.320E+02 0.192E+02 -.268E+01 0.478E+01 0.345E+02 0.707E+01 -.441E-02 0.387E-03 -.506E-02 -.864E+00 -.870E+02 0.146E+03 -.232E+02 0.696E+02 -.173E+03 0.241E+02 0.175E+02 0.266E+02 0.440E-02 -.355E-02 0.520E-02 0.864E+00 -.870E+02 -.146E+03 0.232E+02 0.696E+02 0.173E+03 -.241E+02 0.175E+02 -.266E+02 -.440E-02 -.355E-02 -.520E-02 0.864E+00 0.870E+02 -.146E+03 0.232E+02 -.696E+02 0.173E+03 -.241E+02 -.175E+02 -.266E+02 -.440E-02 0.355E-02 -.520E-02 -.864E+00 0.870E+02 0.146E+03 -.232E+02 -.696E+02 -.173E+03 0.241E+02 -.175E+02 0.266E+02 0.440E-02 0.355E-02 0.520E-02 -.214E+02 0.581E+02 0.135E+03 0.556E+01 -.290E+02 -.156E+03 0.159E+02 -.292E+02 0.208E+02 -.866E-03 -.138E-01 0.708E-02 0.214E+02 0.581E+02 -.135E+03 -.556E+01 -.290E+02 0.156E+03 -.159E+02 -.292E+02 -.208E+02 0.865E-03 -.138E-01 -.708E-02 0.214E+02 -.581E+02 -.135E+03 -.556E+01 0.290E+02 0.156E+03 -.159E+02 0.292E+02 -.208E+02 0.866E-03 0.138E-01 -.708E-02 -.214E+02 -.581E+02 0.135E+03 0.556E+01 0.290E+02 -.156E+03 0.159E+02 0.292E+02 0.208E+02 -.865E-03 0.138E-01 0.708E-02 -.185E+02 0.308E+02 -.339E+02 0.383E+02 -.725E+01 0.462E+02 -.198E+02 -.235E+02 -.123E+02 0.152E-02 -.937E-02 -.152E-02 0.185E+02 0.308E+02 0.339E+02 -.383E+02 -.725E+01 -.462E+02 0.198E+02 -.235E+02 0.123E+02 -.152E-02 -.937E-02 0.152E-02 0.185E+02 -.308E+02 0.339E+02 -.383E+02 0.725E+01 -.462E+02 0.198E+02 0.235E+02 0.123E+02 -.152E-02 0.937E-02 0.152E-02 -.185E+02 -.308E+02 -.339E+02 0.383E+02 0.725E+01 0.462E+02 -.198E+02 0.235E+02 -.123E+02 0.152E-02 0.937E-02 -.152E-02 0.207E+02 0.165E-04 -.561E+02 -.500E+02 -.367E-11 0.352E+02 0.293E+02 0.000E+00 0.209E+02 0.151E-01 0.217E-06 0.135E-02 -.207E+02 -.165E-04 0.561E+02 0.500E+02 0.785E-11 -.352E+02 -.293E+02 0.000E+00 -.209E+02 -.151E-01 -.217E-06 -.135E-02 -.739E+02 -.124E-05 -.251E+02 0.818E+02 -.308E-12 0.255E+02 -.774E+01 0.000E+00 -.393E+00 -.319E-03 -.224E-07 0.402E-05 0.739E+02 0.124E-05 0.251E+02 -.818E+02 -.239E-12 -.255E+02 0.774E+01 0.000E+00 0.393E+00 0.319E-03 0.224E-07 -.402E-05 0.194E+02 0.117E-05 -.946E+02 -.220E+02 -.163E-12 0.103E+03 0.260E+01 -.339E-20 -.790E+01 0.436E-03 -.305E-08 -.369E-03 -.194E+02 -.117E-05 0.946E+02 0.220E+02 -.204E-12 -.103E+03 -.260E+01 0.339E-20 0.790E+01 -.436E-03 0.305E-08 0.369E-03 -.497E+02 0.481E-05 -.398E+02 0.562E+02 -.276E-12 0.425E+02 -.644E+01 0.000E+00 -.269E+01 0.142E-02 0.718E-07 -.321E-03 0.497E+02 -.481E-05 0.398E+02 -.562E+02 0.311E-12 -.425E+02 0.644E+01 0.000E+00 0.269E+01 -.142E-02 -.718E-07 0.321E-03 0.537E+02 0.236E-06 -.852E+02 -.590E+02 -.431E-13 0.916E+02 0.542E+01 -.529E-22 -.641E+01 -.551E-03 -.828E-08 0.340E-04 -.537E+02 -.236E-06 0.852E+02 0.590E+02 -.330E-12 -.916E+02 -.542E+01 0.529E-22 0.641E+01 0.551E-03 0.828E-08 -.340E-04 -.375E+02 0.304E+02 -.455E+02 0.420E+02 -.327E+02 0.502E+02 -.460E+01 0.223E+01 -.473E+01 0.626E-04 -.655E-03 0.798E-03 0.375E+02 0.304E+02 0.455E+02 -.420E+02 -.327E+02 -.502E+02 0.460E+01 0.223E+01 0.473E+01 -.626E-04 -.655E-03 -.798E-03 0.375E+02 -.304E+02 0.455E+02 -.420E+02 0.327E+02 -.502E+02 0.460E+01 -.223E+01 0.473E+01 -.626E-04 0.655E-03 -.798E-03 -.375E+02 -.304E+02 -.455E+02 0.420E+02 0.327E+02 0.502E+02 -.460E+01 -.223E+01 -.473E+01 0.626E-04 0.655E-03 0.798E-03 0.435E+02 0.667E+02 0.220E+02 -.480E+02 -.729E+02 -.242E+02 0.445E+01 0.615E+01 0.222E+01 -.393E-03 -.118E-02 -.128E-03 -.435E+02 0.667E+02 -.220E+02 0.480E+02 -.729E+02 0.242E+02 -.445E+01 0.615E+01 -.222E+01 0.393E-03 -.118E-02 0.128E-03 -.435E+02 -.667E+02 -.220E+02 0.480E+02 0.729E+02 0.242E+02 -.445E+01 -.615E+01 -.222E+01 0.393E-03 0.118E-02 0.128E-03 0.435E+02 -.667E+02 0.220E+02 -.480E+02 0.729E+02 -.242E+02 0.445E+01 -.615E+01 0.222E+01 -.393E-03 0.118E-02 -.128E-03 -.688E+02 -.248E+02 0.278E+02 0.760E+02 0.255E+02 -.292E+02 -.731E+01 -.711E+00 0.142E+01 0.195E-02 -.615E-03 0.384E-03 0.688E+02 -.248E+02 -.278E+02 -.760E+02 0.255E+02 0.292E+02 0.731E+01 -.711E+00 -.142E+01 -.195E-02 -.615E-03 -.384E-03 0.688E+02 0.248E+02 -.278E+02 -.760E+02 -.255E+02 0.292E+02 0.731E+01 0.711E+00 -.142E+01 -.195E-02 0.615E-03 -.384E-03 -.688E+02 0.248E+02 0.278E+02 0.760E+02 -.255E+02 -.292E+02 -.731E+01 0.711E+00 0.142E+01 0.195E-02 0.615E-03 0.384E-03 0.847E+01 -.488E+02 -.262E+02 -.103E+02 0.534E+02 0.323E+02 0.198E+01 -.468E+01 -.626E+01 0.898E-03 -.822E-03 0.350E-03 -.847E+01 -.488E+02 0.262E+02 0.103E+02 0.534E+02 -.323E+02 -.198E+01 -.468E+01 0.626E+01 -.898E-03 -.822E-03 -.350E-03 -.847E+01 0.488E+02 0.262E+02 0.103E+02 -.534E+02 -.323E+02 -.198E+01 0.468E+01 0.626E+01 -.898E-03 0.822E-03 -.350E-03 0.847E+01 0.488E+02 -.262E+02 -.103E+02 -.534E+02 0.323E+02 0.198E+01 0.468E+01 -.626E+01 0.898E-03 0.822E-03 0.350E-03 -.699E+02 0.418E+02 0.306E+02 0.771E+02 -.453E+02 -.324E+02 -.715E+01 0.349E+01 0.173E+01 0.433E-04 -.138E-02 0.573E-03 0.699E+02 0.418E+02 -.306E+02 -.771E+02 -.453E+02 0.324E+02 0.715E+01 0.349E+01 -.173E+01 -.432E-04 -.138E-02 -.573E-03 0.699E+02 -.418E+02 -.306E+02 -.771E+02 0.453E+02 0.324E+02 0.715E+01 -.349E+01 -.173E+01 -.433E-04 0.138E-02 -.573E-03 -.699E+02 -.418E+02 0.306E+02 0.771E+02 0.453E+02 -.324E+02 -.715E+01 -.349E+01 0.173E+01 0.432E-04 0.138E-02 0.573E-03 0.243E+02 0.473E+02 -.217E+02 -.280E+02 -.520E+02 0.271E+02 0.375E+01 0.468E+01 -.540E+01 0.323E-03 -.853E-03 0.186E-03 -.243E+02 0.473E+02 0.217E+02 0.280E+02 -.520E+02 -.271E+02 -.375E+01 0.468E+01 0.540E+01 -.324E-03 -.853E-03 -.186E-03 -.243E+02 -.473E+02 0.217E+02 0.280E+02 0.520E+02 -.271E+02 -.375E+01 -.468E+01 0.540E+01 -.323E-03 0.853E-03 -.186E-03 0.243E+02 -.473E+02 -.217E+02 -.280E+02 0.520E+02 0.271E+02 0.375E+01 -.468E+01 -.540E+01 0.324E-03 0.853E-03 0.186E-03 -.621E+01 0.809E+02 -.407E+01 0.726E+01 -.887E+02 0.353E+01 -.108E+01 0.776E+01 0.485E+00 -.294E-03 -.525E-03 -.203E-03 0.621E+01 0.809E+02 0.407E+01 -.726E+01 -.887E+02 -.353E+01 0.108E+01 0.776E+01 -.485E+00 0.294E-03 -.525E-03 0.203E-03 0.621E+01 -.809E+02 0.407E+01 -.726E+01 0.887E+02 -.353E+01 0.108E+01 -.776E+01 -.485E+00 0.294E-03 0.525E-03 0.203E-03 -.621E+01 -.809E+02 -.407E+01 0.726E+01 0.887E+02 0.353E+01 -.108E+01 -.776E+01 0.485E+00 -.294E-03 0.525E-03 -.203E-03 0.439E+02 -.808E+01 0.178E+02 -.506E+02 0.959E+01 -.215E+02 0.667E+01 -.151E+01 0.374E+01 0.555E-03 -.101E-02 -.441E-03 -.439E+02 -.808E+01 -.178E+02 0.506E+02 0.959E+01 0.215E+02 -.667E+01 -.151E+01 -.374E+01 -.555E-03 -.101E-02 0.441E-03 -.439E+02 0.808E+01 -.178E+02 0.506E+02 -.959E+01 0.215E+02 -.667E+01 0.151E+01 -.374E+01 -.555E-03 0.101E-02 0.441E-03 0.439E+02 0.808E+01 0.178E+02 -.506E+02 -.959E+01 -.215E+02 0.667E+01 0.151E+01 0.374E+01 0.555E-03 0.101E-02 -.441E-03 -.599E+02 0.434E-05 0.194E+02 0.668E+02 -.818E-12 -.223E+02 -.697E+01 0.000E+00 0.288E+01 0.206E-02 0.403E-07 0.196E-03 0.599E+02 -.434E-05 -.194E+02 -.668E+02 0.716E-12 0.223E+02 0.697E+01 0.000E+00 -.288E+01 -.206E-02 -.403E-07 -.196E-03 0.634E+01 0.141E-05 -.799E+02 -.629E+01 -.730E-12 0.881E+02 -.804E-01 0.169E-20 -.813E+01 0.216E-02 0.528E-07 0.828E-03 -.634E+01 -.141E-05 0.799E+02 0.629E+01 0.156E-11 -.881E+02 0.804E-01 -.169E-20 0.813E+01 -.216E-02 -.528E-07 -.828E-03 ----------------------------------------------------------------------------------------------- -.210E-10 -.141E-09 0.104E-09 -.445E-12 -.136E-12 -.441E-12 0.977E-14 -.977E-14 -.355E-14 -.125E-11 0.294E-11 -.140E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24928 0.00000 3.93895 -0.042248 0.000000 0.004174 5.40769 0.00000 5.41052 0.042248 0.000000 -0.004174 2.99303 0.00000 8.76209 -0.009515 0.000000 0.002456 15.66394 0.00000 0.58738 0.009515 0.000000 -0.002456 22.55989 5.04974 7.89339 0.012478 0.001989 -0.010069 15.58993 5.04974 1.38175 -0.012478 0.001989 0.010069 5.84350 3.13603 1.41891 -0.012478 -0.001989 0.010069 12.81346 3.13603 7.93056 0.012478 -0.001989 -0.010069 9.32848 0.00000 4.67474 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.45527 4.09288 4.69332 -0.000000 0.000000 0.000000 14.20170 4.09288 4.65615 -0.000000 0.000000 0.000000 19.27521 4.08118 2.27608 0.000273 0.036581 -0.046178 18.87461 4.08118 6.99906 -0.000273 0.036581 0.046178 9.12818 4.10459 7.03622 -0.000273 -0.036581 0.046178 9.52878 4.10459 2.31325 0.000273 -0.036581 -0.046178 20.96864 5.46941 4.78994 -0.130778 -0.113991 0.064554 17.18119 5.46941 4.48520 0.130778 -0.113991 -0.064554 7.43476 2.71636 4.52236 0.130778 0.113991 -0.064554 11.22221 2.71636 4.82711 -0.130778 0.113991 0.064554 16.73184 2.72084 9.20730 0.015413 0.116919 0.154576 21.41798 2.72084 0.06784 -0.015413 0.116919 -0.154576 11.67155 5.46493 0.10500 -0.015413 -0.116919 -0.154576 6.98541 5.46493 9.24447 0.015413 -0.116919 0.154576 3.83068 0.00000 2.56780 0.050218 0.000000 -0.020596 14.82628 0.00000 6.78167 -0.050218 0.000000 0.020596 2.08682 0.00000 5.74496 0.016462 0.000000 -0.040919 16.57015 0.00000 3.60451 -0.016462 0.000000 0.040919 22.83859 6.39739 1.24929 0.085497 0.005019 -0.043788 15.31123 6.39739 8.02585 -0.085497 0.005019 0.043788 5.56480 1.78838 8.06301 -0.085497 -0.005019 0.043788 13.09216 1.78838 1.28646 0.085497 -0.005019 -0.043788 20.12455 3.78923 8.57171 0.037754 -0.089909 0.097568 18.02527 3.78923 0.70343 -0.037754 -0.089909 -0.097568 8.27884 4.39654 0.74059 -0.037754 0.089909 -0.097568 10.37812 4.39654 8.60888 0.037754 0.089909 0.097568 20.55423 4.41190 3.85482 0.031596 0.014595 0.075962 17.59559 4.41190 5.42031 -0.031596 0.014595 -0.075962 7.84916 3.77387 5.45748 -0.031596 -0.014595 -0.075962 10.80780 3.77387 3.89199 0.031596 -0.014595 0.075962 20.40421 5.21521 6.14045 0.010827 -0.018215 -0.077981 17.74561 5.21521 3.13469 -0.010827 -0.018215 0.077981 7.99918 2.97055 3.17185 -0.010827 0.018215 0.077981 10.65778 2.97055 6.17762 0.010827 0.018215 -0.077981 20.53822 6.81355 4.30301 -0.010951 -0.073195 -0.003898 17.61161 6.81355 4.97213 0.010951 -0.073195 0.003898 7.86518 1.37222 5.00929 0.010951 0.073195 0.003898 10.79179 1.37222 4.34018 -0.010951 0.073195 -0.003898 20.06776 1.39041 9.02616 0.003807 0.054615 0.006039 18.08206 1.39041 0.24898 -0.003807 0.054615 -0.006039 8.33563 6.79536 0.28615 -0.003807 -0.054615 -0.006039 10.32133 6.79536 9.06332 0.003807 -0.054615 0.006039 20.88727 3.00265 1.43916 0.004300 -0.003041 0.057562 17.26256 3.00265 7.83598 -0.004300 -0.003041 -0.057562 7.51613 5.18311 7.87314 -0.004300 0.003041 -0.057562 11.14084 5.18311 1.47633 0.004300 0.003041 0.057562 22.45584 5.51354 4.89607 0.128707 -0.023903 -0.009310 15.69399 5.51354 4.37907 -0.128707 -0.023903 0.009310 5.94756 2.67223 4.41623 -0.128707 0.023903 0.009310 12.70941 2.67223 4.93324 0.128707 0.023903 -0.009310 3.39540 2.67210 0.16239 0.057518 0.022083 -0.010388 15.26156 2.67210 9.18708 -0.057518 0.022083 0.010388 25.00799 5.51367 9.14991 -0.057518 -0.022083 0.010388 13.14183 5.51367 0.12522 0.057518 -0.022083 -0.010388 0.67205 0.00000 2.20813 0.032456 0.000000 -0.113284 17.98491 0.00000 7.14134 -0.032456 0.000000 0.113284 9.65478 0.00000 6.75684 -0.004810 0.000000 -0.140691 9.00219 0.00000 2.59263 0.004810 0.000000 0.140691 3.55521 2.85733 6.13778 0.092966 -0.063384 0.053819 15.10175 2.85733 3.21169 -0.092966 -0.063384 -0.053819 24.84818 5.32844 3.17453 -0.092966 0.063384 -0.053819 13.30164 5.32844 6.10061 0.092966 0.063384 0.053819 19.85864 5.87021 1.48575 0.089636 0.102525 -0.025369 18.29118 5.87021 7.78939 -0.089636 0.102525 0.025369 8.54476 2.31556 7.82655 -0.089636 -0.102525 0.025369 10.11221 2.31556 1.52292 0.089636 -0.102525 -0.025369 19.30266 2.24397 6.22454 0.053745 -0.061056 -0.056571 18.84716 2.24397 3.05060 -0.053745 -0.061056 0.056571 9.10073 5.94180 3.08777 -0.053745 0.061056 0.056571 9.55623 5.94180 6.26170 0.053745 0.061056 -0.056571 3.53864 3.04092 3.20257 -0.017079 0.035056 0.035979 15.11833 3.04092 6.14690 0.017079 0.035056 -0.035979 24.86476 5.14485 6.10973 0.017079 -0.035056 -0.035979 13.28507 5.14485 3.16541 -0.017079 -0.035056 0.035979 11.98263 0.00000 7.89194 0.046012 0.000000 0.006760 6.67433 0.00000 1.45753 -0.046012 0.000000 -0.006760 1.66187 0.00000 2.27612 0.094514 0.000000 -0.081529 16.99510 0.00000 7.07335 -0.094514 0.000000 0.081529 0.37442 0.00000 3.13934 0.046324 0.000000 0.073574 18.28254 0.00000 6.21013 -0.046324 0.000000 -0.073574 10.57736 0.00000 7.16750 0.026701 0.000000 -0.011083 8.07961 0.00000 2.18197 -0.026701 0.000000 0.011083 9.03134 0.00000 7.50438 0.098957 0.000000 0.049088 9.62562 0.00000 1.84509 -0.098957 0.000000 -0.049088 4.21565 2.50894 6.81821 -0.094995 0.042676 -0.107284 14.44132 2.50894 2.53126 0.094995 0.042676 0.107284 24.18775 5.67683 2.49409 0.094995 -0.042676 0.107284 13.96208 5.67683 6.78105 -0.094995 -0.042676 -0.107284 3.01431 2.07780 5.86973 0.015626 0.015436 0.019967 15.64265 2.07780 3.47974 -0.015626 0.015436 -0.019967 25.38908 6.10797 3.44257 -0.015626 -0.015436 -0.019967 12.76074 6.10797 5.83256 0.015626 -0.015436 0.019967 20.83664 5.97841 1.32412 -0.134495 -0.035404 0.073913 17.31318 5.97841 7.95102 0.134495 -0.035404 -0.073913 7.56675 2.20736 7.98818 0.134495 0.035404 -0.073913 11.09021 2.20736 1.36129 -0.134495 0.035404 0.073913 19.64421 6.44815 2.25178 0.103698 -0.062204 -0.089118 18.50561 6.44815 7.02336 -0.103698 -0.062204 0.089118 8.75918 1.73761 7.06053 -0.103698 0.062204 0.089118 9.89778 1.73761 2.28894 0.103698 0.062204 -0.089118 20.16328 1.81602 6.03589 0.034408 -0.008674 -0.065442 17.98654 1.81602 3.23925 -0.034408 -0.008674 0.065442 8.24011 6.36975 3.27641 -0.034408 0.008674 0.065442 10.41685 6.36975 6.07306 0.034408 0.008674 -0.065442 18.86707 1.65724 6.88226 0.038567 0.009422 -0.014315 19.28275 1.65724 2.39287 -0.038567 0.009422 0.014315 9.53632 6.52853 2.43004 -0.038567 -0.009422 0.014315 9.12064 6.52853 6.91943 0.038567 -0.009422 -0.014315 3.66514 2.06499 3.13597 -0.002189 -0.038774 -0.037362 14.99182 2.06499 6.21350 0.002189 -0.038774 0.037362 24.73825 6.12078 6.17633 0.002189 0.038774 0.037362 13.41157 6.12078 3.09881 -0.002189 0.038774 -0.037362 22.18141 3.21571 2.64921 0.034570 0.018647 -0.010290 15.96841 3.21571 6.62593 -0.034570 0.018647 0.010290 6.22198 4.97006 6.66309 -0.034570 -0.018647 0.010290 12.43498 4.97006 2.68638 0.034570 -0.018647 -0.010290 12.91023 0.00000 7.53914 0.014375 0.000000 0.004434 5.74674 0.00000 1.81033 -0.014375 0.000000 -0.004434 12.02065 0.00000 8.87260 -0.022612 0.000000 0.021516 6.63631 0.00000 0.47687 0.022612 0.000000 -0.021516 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2147573356 eV energy without entropy= -688.2147573356 energy(sigma->0) = -688.21475734 d Force = 0.6150037E-02[ 0.589E-03, 0.117E-01] d Energy = 0.5552122E-02 0.598E-03 d Force = 0.2963088E+01[ 0.298E+01, 0.295E+01] d Ewald = 0.3561308E+01-0.598E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7479010E-03 (-0.3463657E+00) number of electron 560.0000045 magnetization augmentation part 35.1526453 magnetization free energy = -0.675900841210E+03 energy without entropy= -0.675900841210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.6586811E-02 (-0.8086312E-02) number of electron 560.0000045 magnetization augmentation part 35.1601452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0084 1.0084 free energy = -0.675907428021E+03 energy without entropy= -0.675907428021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5767300E-03 (-0.1786609E-03) number of electron 560.0000045 magnetization augmentation part 35.1631887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4046 1.0980 1.7112 free energy = -0.675906851291E+03 energy without entropy= -0.675906851291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1039733E-03 (-0.1161079E-03) number of electron 560.0000045 magnetization augmentation part 35.1636285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4249 2.1898 1.0425 1.0425 free energy = -0.675906747318E+03 energy without entropy= -0.675906747318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.8667776E-06 (-0.1984568E-04) number of electron 560.0000045 magnetization augmentation part 35.1624000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 2.4429 1.1176 1.1176 0.8306 free energy = -0.675906748184E+03 energy without entropy= -0.675906748184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3617410E-05 (-0.3899956E-05) number of electron 560.0000045 magnetization augmentation part 35.1624000 magnetization free energy = -0.675906751802E+03 energy without entropy= -0.675906751802E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2565 2 -35.2565 3 -35.0254 4 -35.0254 5 -34.9082 6 -34.9082 7 -34.9082 8 -34.9082 9 -39.0545 10 -39.4774 11 -38.9029 12 -38.9029 13 -38.7158 14 -38.7158 15 -38.7158 16 -38.7158 17 -94.9008 18 -94.9008 19 -94.9008 20 -94.9008 21 -94.7454 22 -94.7454 23 -94.7454 24 -94.7454 25 -93.8249 26 -93.8249 27 -93.4997 28 -93.4997 29 -93.2384 30 -93.2384 31 -93.2384 32 -93.2384 33 -74.2865 34 -74.2865 35 -74.2865 36 -74.2865 37 -74.3720 38 -74.3720 39 -74.3720 40 -74.3720 41 -74.4212 42 -74.4212 43 -74.4212 44 -74.4212 45 -74.5391 46 -74.5391 47 -74.5391 48 -74.5391 49 -74.4562 50 -74.4562 51 -74.4562 52 -74.4562 53 -74.4237 54 -74.4237 55 -74.4237 56 -74.4237 57 -74.5000 58 -74.5000 59 -74.5000 60 -74.5000 61 -74.0681 62 -74.0681 63 -74.0681 64 -74.0681 65 -75.8653 66 -75.8653 67 -75.3455 68 -75.3455 69 -75.1332 70 -75.1332 71 -75.1332 72 -75.1332 73 -74.6415 74 -74.6415 75 -74.6415 76 -74.6415 77 -75.0127 78 -75.0127 79 -75.0127 80 -75.0127 81 -74.9720 82 -74.9720 83 -74.9720 84 -74.9720 85 -75.1967 86 -75.1967 87 -39.0111 88 -39.0111 89 -39.6561 90 -39.6561 91 -38.1556 92 -38.1556 93 -39.4876 94 -39.4876 95 -38.1812 96 -38.1812 97 -38.1812 98 -38.1812 99 -38.7511 100 -38.7511 101 -38.7511 102 -38.7511 103 -37.9210 104 -37.9211 105 -37.9210 106 -37.9211 107 -38.4897 108 -38.4897 109 -38.4897 110 -38.4897 111 -38.6932 112 -38.6932 113 -38.6932 114 -38.6932 115 -38.6868 116 -38.6868 117 -38.6868 118 -38.6868 119 -38.5403 120 -38.5403 121 -38.5403 122 -38.5403 123 -38.1946 124 -38.1947 125 -38.1946 126 -38.1947 127 -38.6583 128 -38.6583 129 -38.8126 130 -38.8126 E-fermi : -0.2563 XC(G=0): -8.6148 alpha+bet : -7.8399 Fermi energy: -0.2563183402 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9822 2.00000 2 -27.9822 2.00000 3 -27.7642 2.00000 4 -27.7641 2.00000 5 -27.6434 2.00000 6 -27.6434 2.00000 7 -27.6363 2.00000 8 -27.6363 2.00000 9 -23.3788 2.00000 10 -23.3675 2.00000 11 -23.3129 2.00000 12 -23.3087 2.00000 13 -23.1703 2.00000 14 -23.1625 2.00000 15 -23.1079 2.00000 16 -23.1016 2.00000 17 -20.6054 2.00000 18 -20.5972 2.00000 19 -20.2506 2.00000 20 -20.2357 2.00000 21 -19.8212 2.00000 22 -19.8178 2.00000 23 -19.7943 2.00000 24 -19.7799 2.00000 25 -19.7261 2.00000 26 -19.7138 2.00000 27 -19.7105 2.00000 28 -19.7098 2.00000 29 -19.6969 2.00000 30 -19.6955 2.00000 31 -19.6550 2.00000 32 -19.6351 2.00000 33 -19.5949 2.00000 34 -19.5854 2.00000 35 -19.4293 2.00000 36 -19.4124 2.00000 37 -19.3175 2.00000 38 -19.3153 2.00000 39 -19.2030 2.00000 40 -19.1678 2.00000 41 -19.1462 2.00000 42 -19.1277 2.00000 43 -19.1005 2.00000 44 -19.0726 2.00000 45 -19.0677 2.00000 46 -19.0600 2.00000 47 -19.0599 2.00000 48 -19.0544 2.00000 49 -19.0387 2.00000 50 -19.0369 2.00000 51 -18.9981 2.00000 52 -18.9906 2.00000 53 -18.9694 2.00000 54 -18.9402 2.00000 55 -18.9280 2.00000 56 -18.9089 2.00000 57 -18.8931 2.00000 58 -18.8901 2.00000 59 -18.8540 2.00000 60 -18.8355 2.00000 61 -18.7980 2.00000 62 -18.7826 2.00000 63 -13.4678 2.00000 64 -13.4668 2.00000 65 -13.0461 2.00000 66 -13.0460 2.00000 67 -12.9864 2.00000 68 -12.9848 2.00000 69 -12.8561 2.00000 70 -12.8557 2.00000 71 -11.5076 2.00000 72 -11.5076 2.00000 73 -11.4879 2.00000 74 -11.4852 2.00000 75 -11.4545 2.00000 76 -11.4543 2.00000 77 -11.3000 2.00000 78 -11.2975 2.00000 79 -11.2735 2.00000 80 -11.2693 2.00000 81 -11.2633 2.00000 82 -11.2622 2.00000 83 -11.2356 2.00000 84 -11.2315 2.00000 85 -11.1903 2.00000 86 -11.1873 2.00000 87 -11.1561 2.00000 88 -11.1537 2.00000 89 -11.1423 2.00000 90 -11.1412 2.00000 91 -11.1392 2.00000 92 -11.1351 2.00000 93 -11.1235 2.00000 94 -11.1234 2.00000 95 -9.4704 2.00000 96 -9.2713 2.00000 97 -9.2379 2.00000 98 -9.1579 2.00000 99 -9.0346 2.00000 100 -8.8667 2.00000 101 -8.8308 2.00000 102 -8.7064 2.00000 103 -8.3763 2.00000 104 -8.3555 2.00000 105 -8.2173 2.00000 106 -8.1882 2.00000 107 -7.8173 2.00000 108 -7.8101 2.00000 109 -7.8004 2.00000 110 -7.7356 2.00000 111 -7.6462 2.00000 112 -7.6358 2.00000 113 -7.5670 2.00000 114 -7.5621 2.00000 115 -7.5261 2.00000 116 -7.5105 2.00000 117 -7.5092 2.00000 118 -7.4852 2.00000 119 -7.4513 2.00000 120 -7.4114 2.00000 121 -7.3428 2.00000 122 -7.2957 2.00000 123 -7.2693 2.00000 124 -7.1708 2.00000 125 -7.0277 2.00000 126 -6.9909 2.00000 127 -6.9408 2.00000 128 -6.9188 2.00000 129 -6.7811 2.00000 130 -6.7281 2.00000 131 -6.6066 2.00000 132 -6.5951 2.00000 133 -6.5845 2.00000 134 -6.5531 2.00000 135 -6.5377 2.00000 136 -6.4356 2.00000 137 -6.4064 2.00000 138 -6.3466 2.00000 139 -6.2722 2.00000 140 -6.2483 2.00000 141 -6.2103 2.00000 142 -6.2059 2.00000 143 -6.1370 2.00000 144 -6.1287 2.00000 145 -6.0088 2.00000 146 -5.9844 2.00000 147 -5.8138 2.00000 148 -5.7570 2.00000 149 -5.5116 2.00000 150 -5.5037 2.00000 151 -5.4219 2.00000 152 -5.3387 2.00000 153 -5.3003 2.00000 154 -5.2983 2.00000 155 -4.9641 2.00000 156 -4.8991 2.00000 157 -4.8804 2.00000 158 -4.6809 2.00000 159 -4.6755 2.00000 160 -4.6498 2.00000 161 -4.5945 2.00000 162 -4.4684 2.00000 163 -4.4383 2.00000 164 -4.3237 2.00000 165 -4.2677 2.00000 166 -4.2045 2.00000 167 -4.0802 2.00000 168 -4.0727 2.00000 169 -3.9272 2.00000 170 -3.7629 2.00000 171 -3.6353 2.00000 172 -3.6297 2.00000 173 -3.5271 2.00000 174 -3.5180 2.00000 175 -3.5109 2.00000 176 -3.4924 2.00000 177 -3.4741 2.00000 178 -3.4142 2.00000 179 -3.4088 2.00000 180 -3.3785 2.00000 181 -3.3375 2.00000 182 -3.3017 2.00000 183 -3.2670 2.00000 184 -3.2528 2.00000 185 -3.2323 2.00000 186 -3.2311 2.00000 187 -3.1678 2.00000 188 -3.1344 2.00000 189 -3.1124 2.00000 190 -3.0558 2.00000 191 -3.0167 2.00000 192 -3.0165 2.00000 193 -3.0136 2.00000 194 -3.0103 2.00000 195 -2.9604 2.00000 196 -2.8975 2.00000 197 -2.8874 2.00000 198 -2.8474 2.00000 199 -2.8240 2.00000 200 -2.7927 2.00000 201 -2.7739 2.00000 202 -2.6796 2.00000 203 -2.6300 2.00000 204 -2.6263 2.00000 205 -2.6022 2.00000 206 -2.5744 2.00000 207 -2.5678 2.00000 208 -2.5083 2.00000 209 -2.4606 2.00000 210 -2.4267 2.00000 211 -2.4242 2.00000 212 -2.3465 2.00000 213 -2.3195 2.00000 214 -2.3171 2.00000 215 -2.3128 2.00000 216 -2.2978 2.00000 217 -2.2653 2.00000 218 -2.2015 2.00000 219 -2.0757 2.00000 220 -2.0742 2.00000 221 -2.0645 2.00000 222 -1.9658 2.00000 223 -1.9635 2.00000 224 -1.8316 2.00000 225 -1.8072 2.00000 226 -1.7985 2.00000 227 -1.7714 2.00000 228 -1.7116 2.00000 229 -1.6840 2.00000 230 -1.6541 2.00000 231 -1.6533 2.00000 232 -1.6312 2.00000 233 -1.6033 2.00000 234 -1.6013 2.00000 235 -1.5769 2.00000 236 -1.5264 2.00000 237 -1.5003 2.00000 238 -1.4224 2.00000 239 -1.3938 2.00000 240 -1.3722 2.00000 241 -1.3641 2.00000 242 -1.3473 2.00000 243 -1.2757 2.00000 244 -1.2584 2.00000 245 -1.2230 2.00000 246 -1.1540 2.00000 247 -1.1535 2.00000 248 -1.1506 2.00000 249 -1.0873 2.00000 250 -1.0806 2.00000 251 -1.0452 2.00000 252 -1.0222 2.00000 253 -1.0159 2.00000 254 -1.0129 2.00000 255 -0.9885 2.00000 256 -0.9734 2.00000 257 -0.9321 2.00000 258 -0.9262 2.00000 259 -0.9242 2.00000 260 -0.9143 2.00000 261 -0.8965 2.00000 262 -0.8829 2.00000 263 -0.8733 2.00000 264 -0.8577 2.00000 265 -0.8198 2.00000 266 -0.8116 2.00000 267 -0.7899 2.00000 268 -0.7717 2.00000 269 -0.7453 2.00000 270 -0.7445 2.00000 271 -0.7383 2.00000 272 -0.7289 2.00000 273 -0.6940 2.00000 274 -0.6819 2.00000 275 -0.6127 2.00000 276 -0.5789 2.00000 277 -0.5758 2.00000 278 -0.5715 2.00000 279 -0.5109 2.00000 280 -0.4818 2.00000 281 4.5195 0.00000 282 5.4920 0.00000 283 5.7645 0.00000 284 6.1662 0.00000 285 6.2717 0.00000 286 6.4402 0.00000 287 6.5467 0.00000 288 6.5972 0.00000 289 6.6496 0.00000 290 6.7012 0.00000 291 6.9858 0.00000 292 7.0068 0.00000 293 7.0306 0.00000 294 7.1453 0.00000 295 7.2242 0.00000 296 7.2792 0.00000 297 7.3682 0.00000 298 7.3851 0.00000 299 7.4890 0.00000 300 7.5542 0.00000 301 7.6211 0.00000 302 7.6685 0.00000 303 7.6722 0.00000 304 7.7363 0.00000 305 7.7447 0.00000 306 7.8007 0.00000 307 7.8817 0.00000 308 7.9025 0.00000 309 7.9072 0.00000 310 7.9469 0.00000 311 7.9750 0.00000 312 8.0445 0.00000 313 8.0814 0.00000 314 8.1039 0.00000 315 8.1475 0.00000 316 8.1840 0.00000 317 8.1891 0.00000 318 8.2065 0.00000 319 8.2191 0.00000 320 8.2192 0.00000 321 8.2462 0.00000 322 8.2533 0.00000 323 8.3754 0.00000 324 8.4109 0.00000 325 8.4303 0.00000 326 8.4526 0.00000 327 8.4829 0.00000 328 8.4831 0.00000 329 8.4963 0.00000 330 8.6380 0.00000 331 8.6910 0.00000 332 8.7000 0.00000 333 8.7183 0.00000 334 8.7229 0.00000 335 8.7747 0.00000 336 8.7971 0.00000 337 8.8289 0.00000 338 8.8365 0.00000 339 8.8595 0.00000 340 8.8937 0.00000 341 8.9413 0.00000 342 8.9443 0.00000 343 8.9696 0.00000 344 8.9883 0.00000 345 9.0572 0.00000 346 9.0610 0.00000 347 9.0709 0.00000 348 9.0967 0.00000 349 9.1638 0.00000 350 9.1736 0.00000 351 9.1981 0.00000 352 9.2176 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9822 2.00000 2 -27.9822 2.00000 3 -27.7642 2.00000 4 -27.7642 2.00000 5 -27.6434 2.00000 6 -27.6434 2.00000 7 -27.6363 2.00000 8 -27.6363 2.00000 9 -23.3779 2.00000 10 -23.3684 2.00000 11 -23.3138 2.00000 12 -23.3078 2.00000 13 -23.1709 2.00000 14 -23.1619 2.00000 15 -23.1073 2.00000 16 -23.1022 2.00000 17 -20.6054 2.00000 18 -20.5972 2.00000 19 -20.2506 2.00000 20 -20.2358 2.00000 21 -19.8207 2.00000 22 -19.8193 2.00000 23 -19.7906 2.00000 24 -19.7829 2.00000 25 -19.7226 2.00000 26 -19.7189 2.00000 27 -19.7099 2.00000 28 -19.7073 2.00000 29 -19.6989 2.00000 30 -19.6923 2.00000 31 -19.6527 2.00000 32 -19.6449 2.00000 33 -19.5893 2.00000 34 -19.5866 2.00000 35 -19.4279 2.00000 36 -19.4132 2.00000 37 -19.3191 2.00000 38 -19.3128 2.00000 39 -19.2028 2.00000 40 -19.1730 2.00000 41 -19.1488 2.00000 42 -19.1226 2.00000 43 -19.0942 2.00000 44 -19.0827 2.00000 45 -19.0645 2.00000 46 -19.0588 2.00000 47 -19.0542 2.00000 48 -19.0540 2.00000 49 -19.0487 2.00000 50 -19.0295 2.00000 51 -19.0026 2.00000 52 -18.9892 2.00000 53 -18.9691 2.00000 54 -18.9398 2.00000 55 -18.9280 2.00000 56 -18.9100 2.00000 57 -18.8914 2.00000 58 -18.8910 2.00000 59 -18.8530 2.00000 60 -18.8362 2.00000 61 -18.7988 2.00000 62 -18.7821 2.00000 63 -13.4673 2.00000 64 -13.4673 2.00000 65 -13.0466 2.00000 66 -13.0455 2.00000 67 -12.9861 2.00000 68 -12.9852 2.00000 69 -12.8563 2.00000 70 -12.8553 2.00000 71 -11.5079 2.00000 72 -11.5075 2.00000 73 -11.4871 2.00000 74 -11.4860 2.00000 75 -11.4545 2.00000 76 -11.4543 2.00000 77 -11.2988 2.00000 78 -11.2986 2.00000 79 -11.2730 2.00000 80 -11.2725 2.00000 81 -11.2619 2.00000 82 -11.2615 2.00000 83 -11.2337 2.00000 84 -11.2337 2.00000 85 -11.1887 2.00000 86 -11.1885 2.00000 87 -11.1550 2.00000 88 -11.1549 2.00000 89 -11.1424 2.00000 90 -11.1418 2.00000 91 -11.1371 2.00000 92 -11.1368 2.00000 93 -11.1234 2.00000 94 -11.1234 2.00000 95 -9.4348 2.00000 96 -9.3635 2.00000 97 -9.2005 2.00000 98 -9.1180 2.00000 99 -9.0118 2.00000 100 -8.9343 2.00000 101 -8.7866 2.00000 102 -8.7320 2.00000 103 -8.3764 2.00000 104 -8.3562 2.00000 105 -8.2151 2.00000 106 -8.1856 2.00000 107 -7.8147 2.00000 108 -7.8087 2.00000 109 -7.8012 2.00000 110 -7.7414 2.00000 111 -7.6411 2.00000 112 -7.6334 2.00000 113 -7.5679 2.00000 114 -7.5523 2.00000 115 -7.5247 2.00000 116 -7.5139 2.00000 117 -7.4936 2.00000 118 -7.4802 2.00000 119 -7.4401 2.00000 120 -7.4324 2.00000 121 -7.3499 2.00000 122 -7.2896 2.00000 123 -7.2642 2.00000 124 -7.1732 2.00000 125 -7.0758 2.00000 126 -6.9869 2.00000 127 -6.9634 2.00000 128 -6.9420 2.00000 129 -6.6873 2.00000 130 -6.6852 2.00000 131 -6.6775 2.00000 132 -6.6317 2.00000 133 -6.5485 2.00000 134 -6.5429 2.00000 135 -6.4912 2.00000 136 -6.4546 2.00000 137 -6.4084 2.00000 138 -6.3974 2.00000 139 -6.2593 2.00000 140 -6.2450 2.00000 141 -6.2117 2.00000 142 -6.2116 2.00000 143 -6.1306 2.00000 144 -6.1300 2.00000 145 -6.0164 2.00000 146 -5.9745 2.00000 147 -5.8038 2.00000 148 -5.7678 2.00000 149 -5.5026 2.00000 150 -5.5010 2.00000 151 -5.4229 2.00000 152 -5.3359 2.00000 153 -5.3130 2.00000 154 -5.3049 2.00000 155 -4.9265 2.00000 156 -4.9190 2.00000 157 -4.8471 2.00000 158 -4.7459 2.00000 159 -4.6770 2.00000 160 -4.6209 2.00000 161 -4.5797 2.00000 162 -4.4695 2.00000 163 -4.4550 2.00000 164 -4.3311 2.00000 165 -4.2555 2.00000 166 -4.2159 2.00000 167 -4.0792 2.00000 168 -4.0749 2.00000 169 -3.9342 2.00000 170 -3.7665 2.00000 171 -3.6194 2.00000 172 -3.6071 2.00000 173 -3.5563 2.00000 174 -3.5381 2.00000 175 -3.5017 2.00000 176 -3.4928 2.00000 177 -3.4462 2.00000 178 -3.4409 2.00000 179 -3.4198 2.00000 180 -3.4103 2.00000 181 -3.3153 2.00000 182 -3.2935 2.00000 183 -3.2657 2.00000 184 -3.2353 2.00000 185 -3.2021 2.00000 186 -3.1949 2.00000 187 -3.1657 2.00000 188 -3.1650 2.00000 189 -3.1117 2.00000 190 -3.1006 2.00000 191 -3.0399 2.00000 192 -3.0214 2.00000 193 -2.9975 2.00000 194 -2.9703 2.00000 195 -2.9439 2.00000 196 -2.9249 2.00000 197 -2.9047 2.00000 198 -2.8930 2.00000 199 -2.8289 2.00000 200 -2.7864 2.00000 201 -2.7107 2.00000 202 -2.7021 2.00000 203 -2.6217 2.00000 204 -2.6215 2.00000 205 -2.5947 2.00000 206 -2.5911 2.00000 207 -2.5328 2.00000 208 -2.5144 2.00000 209 -2.4606 2.00000 210 -2.4298 2.00000 211 -2.3686 2.00000 212 -2.3572 2.00000 213 -2.3455 2.00000 214 -2.3135 2.00000 215 -2.2977 2.00000 216 -2.2937 2.00000 217 -2.2669 2.00000 218 -2.2371 2.00000 219 -2.0830 2.00000 220 -2.0680 2.00000 221 -2.0522 2.00000 222 -2.0247 2.00000 223 -1.9035 2.00000 224 -1.8351 2.00000 225 -1.8209 2.00000 226 -1.7818 2.00000 227 -1.7751 2.00000 228 -1.6851 2.00000 229 -1.6836 2.00000 230 -1.6605 2.00000 231 -1.6598 2.00000 232 -1.6468 2.00000 233 -1.6312 2.00000 234 -1.5981 2.00000 235 -1.5397 2.00000 236 -1.5348 2.00000 237 -1.5131 2.00000 238 -1.4333 2.00000 239 -1.3958 2.00000 240 -1.3718 2.00000 241 -1.3571 2.00000 242 -1.3419 2.00000 243 -1.2816 2.00000 244 -1.2767 2.00000 245 -1.2313 2.00000 246 -1.1668 2.00000 247 -1.1410 2.00000 248 -1.1266 2.00000 249 -1.0779 2.00000 250 -1.0580 2.00000 251 -1.0552 2.00000 252 -1.0452 2.00000 253 -1.0202 2.00000 254 -1.0162 2.00000 255 -0.9803 2.00000 256 -0.9748 2.00000 257 -0.9530 2.00000 258 -0.9216 2.00000 259 -0.9145 2.00000 260 -0.9020 2.00000 261 -0.9017 2.00000 262 -0.8744 2.00000 263 -0.8743 2.00000 264 -0.8315 2.00000 265 -0.8186 2.00000 266 -0.7967 2.00000 267 -0.7963 2.00000 268 -0.7886 2.00000 269 -0.7693 2.00000 270 -0.7505 2.00000 271 -0.7273 2.00000 272 -0.7194 2.00000 273 -0.7024 2.00000 274 -0.6929 2.00000 275 -0.6358 2.00000 276 -0.5830 2.00000 277 -0.5724 2.00000 278 -0.5373 2.00000 279 -0.5135 2.00000 280 -0.4963 2.00000 281 4.8472 0.00000 282 4.9997 0.00000 283 5.8853 0.00000 284 6.0300 0.00000 285 6.3135 0.00000 286 6.3613 0.00000 287 6.4868 0.00000 288 6.6458 0.00000 289 6.6928 0.00000 290 6.9056 0.00000 291 6.9171 0.00000 292 7.0309 0.00000 293 7.1648 0.00000 294 7.1876 0.00000 295 7.2785 0.00000 296 7.3042 0.00000 297 7.3403 0.00000 298 7.4544 0.00000 299 7.4987 0.00000 300 7.5424 0.00000 301 7.5643 0.00000 302 7.6222 0.00000 303 7.6688 0.00000 304 7.7155 0.00000 305 7.7451 0.00000 306 7.7574 0.00000 307 7.8237 0.00000 308 7.8888 0.00000 309 7.9566 0.00000 310 7.9606 0.00000 311 7.9671 0.00000 312 8.0095 0.00000 313 8.0328 0.00000 314 8.1012 0.00000 315 8.1257 0.00000 316 8.1445 0.00000 317 8.1575 0.00000 318 8.1911 0.00000 319 8.2058 0.00000 320 8.2241 0.00000 321 8.2759 0.00000 322 8.2895 0.00000 323 8.3950 0.00000 324 8.4245 0.00000 325 8.4479 0.00000 326 8.4825 0.00000 327 8.5070 0.00000 328 8.5460 0.00000 329 8.5649 0.00000 330 8.5783 0.00000 331 8.6003 0.00000 332 8.6657 0.00000 333 8.6913 0.00000 334 8.7384 0.00000 335 8.7526 0.00000 336 8.7811 0.00000 337 8.8283 0.00000 338 8.8337 0.00000 339 8.8616 0.00000 340 8.8666 0.00000 341 8.9127 0.00000 342 8.9326 0.00000 343 8.9390 0.00000 344 9.0135 0.00000 345 9.0620 0.00000 346 9.0945 0.00000 347 9.0984 0.00000 348 9.1406 0.00000 349 9.1790 0.00000 350 9.1927 0.00000 351 9.2158 0.00000 352 9.2191 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9822 2.00000 2 -27.9822 2.00000 3 -27.7642 2.00000 4 -27.7642 2.00000 5 -27.6434 2.00000 6 -27.6434 2.00000 7 -27.6363 2.00000 8 -27.6363 2.00000 9 -23.3770 2.00000 10 -23.3693 2.00000 11 -23.3148 2.00000 12 -23.3069 2.00000 13 -23.1715 2.00000 14 -23.1613 2.00000 15 -23.1067 2.00000 16 -23.1028 2.00000 17 -20.6054 2.00000 18 -20.5972 2.00000 19 -20.2505 2.00000 20 -20.2358 2.00000 21 -19.8215 2.00000 22 -19.8191 2.00000 23 -19.7867 2.00000 24 -19.7856 2.00000 25 -19.7278 2.00000 26 -19.7161 2.00000 27 -19.7136 2.00000 28 -19.7102 2.00000 29 -19.6899 2.00000 30 -19.6886 2.00000 31 -19.6576 2.00000 32 -19.6462 2.00000 33 -19.5919 2.00000 34 -19.5826 2.00000 35 -19.4277 2.00000 36 -19.4135 2.00000 37 -19.3201 2.00000 38 -19.3112 2.00000 39 -19.2027 2.00000 40 -19.1772 2.00000 41 -19.1532 2.00000 42 -19.1154 2.00000 43 -19.0954 2.00000 44 -19.0731 2.00000 45 -19.0698 2.00000 46 -19.0642 2.00000 47 -19.0591 2.00000 48 -19.0504 2.00000 49 -19.0385 2.00000 50 -19.0318 2.00000 51 -19.0069 2.00000 52 -18.9909 2.00000 53 -18.9690 2.00000 54 -18.9394 2.00000 55 -18.9256 2.00000 56 -18.9109 2.00000 57 -18.8927 2.00000 58 -18.8904 2.00000 59 -18.8518 2.00000 60 -18.8370 2.00000 61 -18.7996 2.00000 62 -18.7816 2.00000 63 -13.4679 2.00000 64 -13.4667 2.00000 65 -13.0472 2.00000 66 -13.0450 2.00000 67 -12.9857 2.00000 68 -12.9854 2.00000 69 -12.8570 2.00000 70 -12.8545 2.00000 71 -11.5083 2.00000 72 -11.5072 2.00000 73 -11.4868 2.00000 74 -11.4862 2.00000 75 -11.4544 2.00000 76 -11.4544 2.00000 77 -11.2997 2.00000 78 -11.2975 2.00000 79 -11.2728 2.00000 80 -11.2708 2.00000 81 -11.2633 2.00000 82 -11.2629 2.00000 83 -11.2359 2.00000 84 -11.2309 2.00000 85 -11.1898 2.00000 86 -11.1885 2.00000 87 -11.1564 2.00000 88 -11.1533 2.00000 89 -11.1426 2.00000 90 -11.1413 2.00000 91 -11.1398 2.00000 92 -11.1344 2.00000 93 -11.1237 2.00000 94 -11.1233 2.00000 95 -9.4747 2.00000 96 -9.2549 2.00000 97 -9.2138 2.00000 98 -9.1207 2.00000 99 -9.0699 2.00000 100 -8.9199 2.00000 101 -8.8855 2.00000 102 -8.6305 2.00000 103 -8.3763 2.00000 104 -8.3610 2.00000 105 -8.2169 2.00000 106 -8.1856 2.00000 107 -7.8123 2.00000 108 -7.8106 2.00000 109 -7.7994 2.00000 110 -7.7482 2.00000 111 -7.6616 2.00000 112 -7.5828 2.00000 113 -7.5591 2.00000 114 -7.5574 2.00000 115 -7.5540 2.00000 116 -7.4997 2.00000 117 -7.4948 2.00000 118 -7.4937 2.00000 119 -7.4343 2.00000 120 -7.4221 2.00000 121 -7.3588 2.00000 122 -7.3099 2.00000 123 -7.2873 2.00000 124 -7.1729 2.00000 125 -7.0610 2.00000 126 -6.9692 2.00000 127 -6.9690 2.00000 128 -6.8922 2.00000 129 -6.7826 2.00000 130 -6.7438 2.00000 131 -6.5987 2.00000 132 -6.5860 2.00000 133 -6.5659 2.00000 134 -6.4997 2.00000 135 -6.4990 2.00000 136 -6.4553 2.00000 137 -6.4373 2.00000 138 -6.4083 2.00000 139 -6.2754 2.00000 140 -6.2298 2.00000 141 -6.2166 2.00000 142 -6.1937 2.00000 143 -6.1436 2.00000 144 -6.1225 2.00000 145 -6.0280 2.00000 146 -5.9601 2.00000 147 -5.7950 2.00000 148 -5.7795 2.00000 149 -5.5001 2.00000 150 -5.4909 2.00000 151 -5.4250 2.00000 152 -5.3674 2.00000 153 -5.3357 2.00000 154 -5.2564 2.00000 155 -4.9490 2.00000 156 -4.8990 2.00000 157 -4.7968 2.00000 158 -4.7801 2.00000 159 -4.7086 2.00000 160 -4.6023 2.00000 161 -4.5553 2.00000 162 -4.5360 2.00000 163 -4.4145 2.00000 164 -4.3421 2.00000 165 -4.2457 2.00000 166 -4.2333 2.00000 167 -4.0759 2.00000 168 -4.0686 2.00000 169 -3.9374 2.00000 170 -3.7510 2.00000 171 -3.6325 2.00000 172 -3.6301 2.00000 173 -3.5620 2.00000 174 -3.5303 2.00000 175 -3.5157 2.00000 176 -3.4727 2.00000 177 -3.4475 2.00000 178 -3.4416 2.00000 179 -3.4400 2.00000 180 -3.3906 2.00000 181 -3.3119 2.00000 182 -3.2985 2.00000 183 -3.2620 2.00000 184 -3.2571 2.00000 185 -3.2331 2.00000 186 -3.1674 2.00000 187 -3.1551 2.00000 188 -3.1511 2.00000 189 -3.1127 2.00000 190 -3.0936 2.00000 191 -3.0166 2.00000 192 -3.0149 2.00000 193 -3.0065 2.00000 194 -2.9618 2.00000 195 -2.9463 2.00000 196 -2.9259 2.00000 197 -2.9050 2.00000 198 -2.8983 2.00000 199 -2.8011 2.00000 200 -2.7846 2.00000 201 -2.7093 2.00000 202 -2.6498 2.00000 203 -2.6331 2.00000 204 -2.6232 2.00000 205 -2.6058 2.00000 206 -2.6040 2.00000 207 -2.5883 2.00000 208 -2.4871 2.00000 209 -2.4510 2.00000 210 -2.4300 2.00000 211 -2.4069 2.00000 212 -2.3683 2.00000 213 -2.3439 2.00000 214 -2.3064 2.00000 215 -2.2883 2.00000 216 -2.2684 2.00000 217 -2.2604 2.00000 218 -2.2483 2.00000 219 -2.0903 2.00000 220 -2.0763 2.00000 221 -2.0664 2.00000 222 -1.9693 2.00000 223 -1.9500 2.00000 224 -1.8520 2.00000 225 -1.8288 2.00000 226 -1.7814 2.00000 227 -1.7577 2.00000 228 -1.7146 2.00000 229 -1.6648 2.00000 230 -1.6628 2.00000 231 -1.6537 2.00000 232 -1.6333 2.00000 233 -1.6051 2.00000 234 -1.5885 2.00000 235 -1.5639 2.00000 236 -1.5507 2.00000 237 -1.5003 2.00000 238 -1.4255 2.00000 239 -1.4011 2.00000 240 -1.3642 2.00000 241 -1.3607 2.00000 242 -1.3449 2.00000 243 -1.3325 2.00000 244 -1.2699 2.00000 245 -1.2453 2.00000 246 -1.1673 2.00000 247 -1.1240 2.00000 248 -1.0963 2.00000 249 -1.0674 2.00000 250 -1.0573 2.00000 251 -1.0568 2.00000 252 -1.0479 2.00000 253 -1.0340 2.00000 254 -1.0214 2.00000 255 -0.9808 2.00000 256 -0.9497 2.00000 257 -0.9349 2.00000 258 -0.9261 2.00000 259 -0.9197 2.00000 260 -0.9109 2.00000 261 -0.8871 2.00000 262 -0.8847 2.00000 263 -0.8454 2.00000 264 -0.8406 2.00000 265 -0.8304 2.00000 266 -0.8106 2.00000 267 -0.7991 2.00000 268 -0.7970 2.00000 269 -0.7948 2.00000 270 -0.7455 2.00000 271 -0.7182 2.00000 272 -0.7155 2.00000 273 -0.6997 2.00000 274 -0.6937 2.00000 275 -0.6362 2.00000 276 -0.6045 2.00000 277 -0.5668 2.00000 278 -0.5462 2.00000 279 -0.4962 2.00000 280 -0.4903 2.00000 281 5.0058 0.00000 282 5.2338 0.00000 283 5.2474 0.00000 284 6.0425 0.00000 285 6.2616 0.00000 286 6.4215 0.00000 287 6.5819 0.00000 288 6.6854 0.00000 289 6.7341 0.00000 290 6.8089 0.00000 291 7.0208 0.00000 292 7.0748 0.00000 293 7.1587 0.00000 294 7.2183 0.00000 295 7.2962 0.00000 296 7.3735 0.00000 297 7.4526 0.00000 298 7.4643 0.00000 299 7.4788 0.00000 300 7.4917 0.00000 301 7.5432 0.00000 302 7.6642 0.00000 303 7.6699 0.00000 304 7.7507 0.00000 305 7.7782 0.00000 306 7.7837 0.00000 307 7.8043 0.00000 308 7.8621 0.00000 309 7.8763 0.00000 310 7.9208 0.00000 311 7.9582 0.00000 312 7.9768 0.00000 313 8.0268 0.00000 314 8.0706 0.00000 315 8.1081 0.00000 316 8.1705 0.00000 317 8.1956 0.00000 318 8.2156 0.00000 319 8.2296 0.00000 320 8.2420 0.00000 321 8.2950 0.00000 322 8.3265 0.00000 323 8.3499 0.00000 324 8.4129 0.00000 325 8.4354 0.00000 326 8.4681 0.00000 327 8.4781 0.00000 328 8.5161 0.00000 329 8.5642 0.00000 330 8.5861 0.00000 331 8.5881 0.00000 332 8.6546 0.00000 333 8.7121 0.00000 334 8.7133 0.00000 335 8.7337 0.00000 336 8.7737 0.00000 337 8.7741 0.00000 338 8.7927 0.00000 339 8.7985 0.00000 340 8.9278 0.00000 341 8.9386 0.00000 342 8.9497 0.00000 343 8.9595 0.00000 344 8.9960 0.00000 345 9.0356 0.00000 346 9.0460 0.00000 347 9.0676 0.00000 348 9.1385 0.00000 349 9.1740 0.00000 350 9.2122 0.00000 351 9.2605 0.00000 352 9.2668 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9822 2.00000 2 -27.9822 2.00000 3 -27.7642 2.00000 4 -27.7641 2.00000 5 -27.6434 2.00000 6 -27.6434 2.00000 7 -27.6364 2.00000 8 -27.6363 2.00000 9 -23.3784 2.00000 10 -23.3671 2.00000 11 -23.3127 2.00000 12 -23.3085 2.00000 13 -23.1706 2.00000 14 -23.1628 2.00000 15 -23.1080 2.00000 16 -23.1016 2.00000 17 -20.6025 2.00000 18 -20.6000 2.00000 19 -20.2466 2.00000 20 -20.2398 2.00000 21 -19.8249 2.00000 22 -19.8191 2.00000 23 -19.8170 2.00000 24 -19.7555 2.00000 25 -19.7231 2.00000 26 -19.7149 2.00000 27 -19.7132 2.00000 28 -19.7091 2.00000 29 -19.7049 2.00000 30 -19.6690 2.00000 31 -19.6511 2.00000 32 -19.6496 2.00000 33 -19.5907 2.00000 34 -19.5878 2.00000 35 -19.4576 2.00000 36 -19.3802 2.00000 37 -19.3407 2.00000 38 -19.2920 2.00000 39 -19.1977 2.00000 40 -19.1671 2.00000 41 -19.1461 2.00000 42 -19.1292 2.00000 43 -19.0936 2.00000 44 -19.0714 2.00000 45 -19.0663 2.00000 46 -19.0643 2.00000 47 -19.0641 2.00000 48 -19.0525 2.00000 49 -19.0513 2.00000 50 -19.0324 2.00000 51 -19.0018 2.00000 52 -18.9923 2.00000 53 -18.9682 2.00000 54 -18.9404 2.00000 55 -18.9280 2.00000 56 -18.9108 2.00000 57 -18.8942 2.00000 58 -18.8917 2.00000 59 -18.8538 2.00000 60 -18.8346 2.00000 61 -18.7975 2.00000 62 -18.7821 2.00000 63 -13.4712 2.00000 64 -13.4708 2.00000 65 -13.0402 2.00000 66 -13.0382 2.00000 67 -12.9868 2.00000 68 -12.9852 2.00000 69 -12.8568 2.00000 70 -12.8546 2.00000 71 -11.5093 2.00000 72 -11.5083 2.00000 73 -11.4877 2.00000 74 -11.4860 2.00000 75 -11.4599 2.00000 76 -11.4595 2.00000 77 -11.2961 2.00000 78 -11.2936 2.00000 79 -11.2742 2.00000 80 -11.2699 2.00000 81 -11.2633 2.00000 82 -11.2618 2.00000 83 -11.2373 2.00000 84 -11.2324 2.00000 85 -11.1901 2.00000 86 -11.1870 2.00000 87 -11.1563 2.00000 88 -11.1535 2.00000 89 -11.1429 2.00000 90 -11.1421 2.00000 91 -11.1381 2.00000 92 -11.1351 2.00000 93 -11.1233 2.00000 94 -11.1224 2.00000 95 -9.3744 2.00000 96 -9.2653 2.00000 97 -9.1543 2.00000 98 -9.1476 2.00000 99 -8.9997 2.00000 100 -8.9760 2.00000 101 -8.9290 2.00000 102 -8.8114 2.00000 103 -8.3695 2.00000 104 -8.3639 2.00000 105 -8.2103 2.00000 106 -8.2026 2.00000 107 -7.8030 2.00000 108 -7.8022 2.00000 109 -7.7971 2.00000 110 -7.7844 2.00000 111 -7.6416 2.00000 112 -7.6172 2.00000 113 -7.5540 2.00000 114 -7.5535 2.00000 115 -7.5242 2.00000 116 -7.4965 2.00000 117 -7.4935 2.00000 118 -7.4816 2.00000 119 -7.4758 2.00000 120 -7.4111 2.00000 121 -7.3544 2.00000 122 -7.2896 2.00000 123 -7.2601 2.00000 124 -7.1916 2.00000 125 -7.0585 2.00000 126 -6.9882 2.00000 127 -6.8916 2.00000 128 -6.8625 2.00000 129 -6.7427 2.00000 130 -6.7266 2.00000 131 -6.6365 2.00000 132 -6.5866 2.00000 133 -6.5593 2.00000 134 -6.4941 2.00000 135 -6.4922 2.00000 136 -6.4093 2.00000 137 -6.3764 2.00000 138 -6.3651 2.00000 139 -6.3311 2.00000 140 -6.3103 2.00000 141 -6.2855 2.00000 142 -6.1793 2.00000 143 -6.1755 2.00000 144 -6.1469 2.00000 145 -5.9903 2.00000 146 -5.9884 2.00000 147 -5.8118 2.00000 148 -5.7461 2.00000 149 -5.5198 2.00000 150 -5.5136 2.00000 151 -5.4245 2.00000 152 -5.3329 2.00000 153 -5.2758 2.00000 154 -5.2512 2.00000 155 -4.9864 2.00000 156 -4.9039 2.00000 157 -4.8592 2.00000 158 -4.6990 2.00000 159 -4.6896 2.00000 160 -4.6692 2.00000 161 -4.5545 2.00000 162 -4.4846 2.00000 163 -4.4165 2.00000 164 -4.3537 2.00000 165 -4.2282 2.00000 166 -4.2189 2.00000 167 -4.0973 2.00000 168 -4.0465 2.00000 169 -3.8917 2.00000 170 -3.8734 2.00000 171 -3.6454 2.00000 172 -3.5764 2.00000 173 -3.5668 2.00000 174 -3.5641 2.00000 175 -3.5025 2.00000 176 -3.4633 2.00000 177 -3.4531 2.00000 178 -3.4414 2.00000 179 -3.4291 2.00000 180 -3.3929 2.00000 181 -3.2503 2.00000 182 -3.2217 2.00000 183 -3.2151 2.00000 184 -3.2123 2.00000 185 -3.1964 2.00000 186 -3.1877 2.00000 187 -3.1624 2.00000 188 -3.1256 2.00000 189 -3.1107 2.00000 190 -3.1026 2.00000 191 -3.0771 2.00000 192 -3.0215 2.00000 193 -3.0191 2.00000 194 -2.9804 2.00000 195 -2.9506 2.00000 196 -2.9058 2.00000 197 -2.8643 2.00000 198 -2.8624 2.00000 199 -2.8580 2.00000 200 -2.7950 2.00000 201 -2.7271 2.00000 202 -2.7032 2.00000 203 -2.6741 2.00000 204 -2.6706 2.00000 205 -2.6476 2.00000 206 -2.6045 2.00000 207 -2.5824 2.00000 208 -2.5553 2.00000 209 -2.4596 2.00000 210 -2.4281 2.00000 211 -2.4168 2.00000 212 -2.4077 2.00000 213 -2.3305 2.00000 214 -2.2947 2.00000 215 -2.2650 2.00000 216 -2.2614 2.00000 217 -2.2176 2.00000 218 -2.2034 2.00000 219 -2.0946 2.00000 220 -2.0847 2.00000 221 -1.9905 2.00000 222 -1.9383 2.00000 223 -1.8522 2.00000 224 -1.8275 2.00000 225 -1.8218 2.00000 226 -1.8071 2.00000 227 -1.8003 2.00000 228 -1.6931 2.00000 229 -1.6870 2.00000 230 -1.6623 2.00000 231 -1.6518 2.00000 232 -1.6381 2.00000 233 -1.6167 2.00000 234 -1.6165 2.00000 235 -1.6083 2.00000 236 -1.5617 2.00000 237 -1.5226 2.00000 238 -1.4809 2.00000 239 -1.3746 2.00000 240 -1.3720 2.00000 241 -1.3686 2.00000 242 -1.3311 2.00000 243 -1.2612 2.00000 244 -1.2503 2.00000 245 -1.1799 2.00000 246 -1.1663 2.00000 247 -1.1552 2.00000 248 -1.1315 2.00000 249 -1.1005 2.00000 250 -1.0658 2.00000 251 -1.0544 2.00000 252 -1.0467 2.00000 253 -1.0114 2.00000 254 -1.0033 2.00000 255 -1.0007 2.00000 256 -0.9747 2.00000 257 -0.9732 2.00000 258 -0.9376 2.00000 259 -0.9290 2.00000 260 -0.9170 2.00000 261 -0.9038 2.00000 262 -0.8796 2.00000 263 -0.8604 2.00000 264 -0.8399 2.00000 265 -0.8321 2.00000 266 -0.8209 2.00000 267 -0.8059 2.00000 268 -0.7911 2.00000 269 -0.7708 2.00000 270 -0.7667 2.00000 271 -0.7541 2.00000 272 -0.7416 2.00000 273 -0.7100 2.00000 274 -0.6577 2.00000 275 -0.6106 2.00000 276 -0.5799 2.00000 277 -0.5733 2.00000 278 -0.5683 2.00000 279 -0.5084 2.00000 280 -0.4769 2.00000 281 5.0680 0.00000 282 5.2199 0.00000 283 5.9575 0.00000 284 6.0498 0.00000 285 6.0656 0.00000 286 6.1526 0.00000 287 6.6103 0.00000 288 6.6426 0.00000 289 6.7177 0.00000 290 6.8652 0.00000 291 6.9106 0.00000 292 7.0037 0.00000 293 7.0300 0.00000 294 7.0532 0.00000 295 7.2497 0.00000 296 7.2877 0.00000 297 7.3017 0.00000 298 7.4408 0.00000 299 7.4508 0.00000 300 7.5115 0.00000 301 7.5573 0.00000 302 7.5761 0.00000 303 7.6303 0.00000 304 7.7232 0.00000 305 7.7259 0.00000 306 7.7270 0.00000 307 7.8629 0.00000 308 7.8850 0.00000 309 7.9253 0.00000 310 7.9640 0.00000 311 7.9912 0.00000 312 8.0305 0.00000 313 8.0376 0.00000 314 8.0579 0.00000 315 8.0846 0.00000 316 8.1174 0.00000 317 8.1481 0.00000 318 8.1941 0.00000 319 8.2679 0.00000 320 8.2814 0.00000 321 8.3074 0.00000 322 8.3354 0.00000 323 8.4132 0.00000 324 8.4293 0.00000 325 8.5144 0.00000 326 8.5221 0.00000 327 8.5252 0.00000 328 8.5337 0.00000 329 8.5485 0.00000 330 8.6650 0.00000 331 8.6731 0.00000 332 8.6990 0.00000 333 8.7089 0.00000 334 8.7321 0.00000 335 8.8240 0.00000 336 8.8326 0.00000 337 8.8427 0.00000 338 8.8459 0.00000 339 8.9109 0.00000 340 8.9309 0.00000 341 8.9607 0.00000 342 8.9711 0.00000 343 8.9775 0.00000 344 9.0500 0.00000 345 9.0546 0.00000 346 9.1097 0.00000 347 9.1291 0.00000 348 9.1320 0.00000 349 9.1406 0.00000 350 9.1502 0.00000 351 9.2535 0.00000 352 9.2786 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9822 2.00000 2 -27.9822 2.00000 3 -27.7642 2.00000 4 -27.7642 2.00000 5 -27.6434 2.00000 6 -27.6434 2.00000 7 -27.6363 2.00000 8 -27.6363 2.00000 9 -23.3776 2.00000 10 -23.3680 2.00000 11 -23.3137 2.00000 12 -23.3076 2.00000 13 -23.1713 2.00000 14 -23.1622 2.00000 15 -23.1075 2.00000 16 -23.1023 2.00000 17 -20.6027 2.00000 18 -20.6001 2.00000 19 -20.2467 2.00000 20 -20.2400 2.00000 21 -19.8344 2.00000 22 -19.8211 2.00000 23 -19.8000 2.00000 24 -19.7581 2.00000 25 -19.7308 2.00000 26 -19.7177 2.00000 27 -19.7098 2.00000 28 -19.7081 2.00000 29 -19.7038 2.00000 30 -19.6691 2.00000 31 -19.6508 2.00000 32 -19.6499 2.00000 33 -19.5892 2.00000 34 -19.5890 2.00000 35 -19.4566 2.00000 36 -19.3817 2.00000 37 -19.3413 2.00000 38 -19.2894 2.00000 39 -19.1981 2.00000 40 -19.1726 2.00000 41 -19.1489 2.00000 42 -19.1234 2.00000 43 -19.0910 2.00000 44 -19.0725 2.00000 45 -19.0680 2.00000 46 -19.0646 2.00000 47 -19.0608 2.00000 48 -19.0539 2.00000 49 -19.0484 2.00000 50 -19.0361 2.00000 51 -19.0033 2.00000 52 -18.9919 2.00000 53 -18.9682 2.00000 54 -18.9388 2.00000 55 -18.9292 2.00000 56 -18.9104 2.00000 57 -18.8931 2.00000 58 -18.8929 2.00000 59 -18.8528 2.00000 60 -18.8359 2.00000 61 -18.7981 2.00000 62 -18.7817 2.00000 63 -13.4712 2.00000 64 -13.4709 2.00000 65 -13.0398 2.00000 66 -13.0386 2.00000 67 -12.9862 2.00000 68 -12.9856 2.00000 69 -12.8557 2.00000 70 -12.8554 2.00000 71 -11.5091 2.00000 72 -11.5087 2.00000 73 -11.4873 2.00000 74 -11.4863 2.00000 75 -11.4599 2.00000 76 -11.4595 2.00000 77 -11.2948 2.00000 78 -11.2948 2.00000 79 -11.2735 2.00000 80 -11.2727 2.00000 81 -11.2620 2.00000 82 -11.2615 2.00000 83 -11.2351 2.00000 84 -11.2350 2.00000 85 -11.1885 2.00000 86 -11.1884 2.00000 87 -11.1551 2.00000 88 -11.1549 2.00000 89 -11.1427 2.00000 90 -11.1424 2.00000 91 -11.1367 2.00000 92 -11.1366 2.00000 93 -11.1229 2.00000 94 -11.1227 2.00000 95 -9.3793 2.00000 96 -9.2487 2.00000 97 -9.1606 2.00000 98 -9.1398 2.00000 99 -9.0021 2.00000 100 -8.9805 2.00000 101 -8.9440 2.00000 102 -8.8024 2.00000 103 -8.3697 2.00000 104 -8.3646 2.00000 105 -8.2101 2.00000 106 -8.2006 2.00000 107 -7.8051 2.00000 108 -7.8041 2.00000 109 -7.8004 2.00000 110 -7.7701 2.00000 111 -7.6488 2.00000 112 -7.6291 2.00000 113 -7.5598 2.00000 114 -7.5366 2.00000 115 -7.5350 2.00000 116 -7.5013 2.00000 117 -7.4902 2.00000 118 -7.4826 2.00000 119 -7.4375 2.00000 120 -7.4242 2.00000 121 -7.3553 2.00000 122 -7.2898 2.00000 123 -7.2735 2.00000 124 -7.1657 2.00000 125 -7.1144 2.00000 126 -6.9772 2.00000 127 -6.8886 2.00000 128 -6.8680 2.00000 129 -6.7080 2.00000 130 -6.6822 2.00000 131 -6.6616 2.00000 132 -6.6404 2.00000 133 -6.5206 2.00000 134 -6.5139 2.00000 135 -6.5012 2.00000 136 -6.4207 2.00000 137 -6.3712 2.00000 138 -6.3509 2.00000 139 -6.3383 2.00000 140 -6.3157 2.00000 141 -6.2451 2.00000 142 -6.1792 2.00000 143 -6.1780 2.00000 144 -6.1730 2.00000 145 -6.0045 2.00000 146 -5.9717 2.00000 147 -5.7942 2.00000 148 -5.7640 2.00000 149 -5.5140 2.00000 150 -5.4950 2.00000 151 -5.4267 2.00000 152 -5.3325 2.00000 153 -5.2907 2.00000 154 -5.2652 2.00000 155 -4.9517 2.00000 156 -4.9492 2.00000 157 -4.8250 2.00000 158 -4.7336 2.00000 159 -4.6944 2.00000 160 -4.6311 2.00000 161 -4.5493 2.00000 162 -4.4769 2.00000 163 -4.4467 2.00000 164 -4.3547 2.00000 165 -4.2311 2.00000 166 -4.2267 2.00000 167 -4.0984 2.00000 168 -4.0482 2.00000 169 -3.8812 2.00000 170 -3.8743 2.00000 171 -3.6487 2.00000 172 -3.6017 2.00000 173 -3.5859 2.00000 174 -3.5080 2.00000 175 -3.4967 2.00000 176 -3.4914 2.00000 177 -3.4468 2.00000 178 -3.4342 2.00000 179 -3.4320 2.00000 180 -3.3949 2.00000 181 -3.2661 2.00000 182 -3.2134 2.00000 183 -3.2113 2.00000 184 -3.1995 2.00000 185 -3.1734 2.00000 186 -3.1668 2.00000 187 -3.1628 2.00000 188 -3.1274 2.00000 189 -3.1213 2.00000 190 -3.1116 2.00000 191 -3.0923 2.00000 192 -3.0487 2.00000 193 -3.0425 2.00000 194 -2.9343 2.00000 195 -2.9175 2.00000 196 -2.9138 2.00000 197 -2.8800 2.00000 198 -2.8442 2.00000 199 -2.8217 2.00000 200 -2.7957 2.00000 201 -2.7291 2.00000 202 -2.7266 2.00000 203 -2.7014 2.00000 204 -2.6880 2.00000 205 -2.6318 2.00000 206 -2.6237 2.00000 207 -2.5889 2.00000 208 -2.5781 2.00000 209 -2.4387 2.00000 210 -2.4194 2.00000 211 -2.3812 2.00000 212 -2.3716 2.00000 213 -2.3300 2.00000 214 -2.3225 2.00000 215 -2.2751 2.00000 216 -2.2477 2.00000 217 -2.2296 2.00000 218 -2.2286 2.00000 219 -2.0942 2.00000 220 -2.0870 2.00000 221 -1.9899 2.00000 222 -1.9357 2.00000 223 -1.8469 2.00000 224 -1.8410 2.00000 225 -1.8259 2.00000 226 -1.8227 2.00000 227 -1.7932 2.00000 228 -1.7102 2.00000 229 -1.6766 2.00000 230 -1.6576 2.00000 231 -1.6504 2.00000 232 -1.6372 2.00000 233 -1.6145 2.00000 234 -1.6138 2.00000 235 -1.5923 2.00000 236 -1.5361 2.00000 237 -1.5190 2.00000 238 -1.5182 2.00000 239 -1.3850 2.00000 240 -1.3638 2.00000 241 -1.3534 2.00000 242 -1.3480 2.00000 243 -1.2657 2.00000 244 -1.2560 2.00000 245 -1.2092 2.00000 246 -1.1709 2.00000 247 -1.1323 2.00000 248 -1.1015 2.00000 249 -1.0826 2.00000 250 -1.0763 2.00000 251 -1.0726 2.00000 252 -1.0447 2.00000 253 -1.0285 2.00000 254 -1.0114 2.00000 255 -0.9827 2.00000 256 -0.9746 2.00000 257 -0.9621 2.00000 258 -0.9338 2.00000 259 -0.9269 2.00000 260 -0.9035 2.00000 261 -0.8903 2.00000 262 -0.8705 2.00000 263 -0.8614 2.00000 264 -0.8574 2.00000 265 -0.8320 2.00000 266 -0.8246 2.00000 267 -0.8081 2.00000 268 -0.7922 2.00000 269 -0.7710 2.00000 270 -0.7646 2.00000 271 -0.7483 2.00000 272 -0.7413 2.00000 273 -0.7031 2.00000 274 -0.6943 2.00000 275 -0.6340 2.00000 276 -0.5820 2.00000 277 -0.5669 2.00000 278 -0.5331 2.00000 279 -0.5065 2.00000 280 -0.4959 2.00000 281 5.2042 0.00000 282 5.3900 0.00000 283 5.6496 0.00000 284 5.6946 0.00000 285 6.2822 0.00000 286 6.3363 0.00000 287 6.4147 0.00000 288 6.4956 0.00000 289 6.7534 0.00000 290 6.8301 0.00000 291 6.9054 0.00000 292 7.0933 0.00000 293 7.1288 0.00000 294 7.2356 0.00000 295 7.2583 0.00000 296 7.2947 0.00000 297 7.3091 0.00000 298 7.4030 0.00000 299 7.4556 0.00000 300 7.5344 0.00000 301 7.5418 0.00000 302 7.5532 0.00000 303 7.6539 0.00000 304 7.7495 0.00000 305 7.7852 0.00000 306 7.8053 0.00000 307 7.8386 0.00000 308 7.9104 0.00000 309 7.9309 0.00000 310 7.9565 0.00000 311 8.0020 0.00000 312 8.0298 0.00000 313 8.0308 0.00000 314 8.0663 0.00000 315 8.1011 0.00000 316 8.1156 0.00000 317 8.1403 0.00000 318 8.1804 0.00000 319 8.2034 0.00000 320 8.2310 0.00000 321 8.2815 0.00000 322 8.3027 0.00000 323 8.3515 0.00000 324 8.4510 0.00000 325 8.4556 0.00000 326 8.4696 0.00000 327 8.5010 0.00000 328 8.5390 0.00000 329 8.5900 0.00000 330 8.6060 0.00000 331 8.6857 0.00000 332 8.6975 0.00000 333 8.7289 0.00000 334 8.7520 0.00000 335 8.7873 0.00000 336 8.8040 0.00000 337 8.8103 0.00000 338 8.8556 0.00000 339 8.8830 0.00000 340 8.9085 0.00000 341 8.9747 0.00000 342 8.9920 0.00000 343 9.0417 0.00000 344 9.0437 0.00000 345 9.0697 0.00000 346 9.1009 0.00000 347 9.1378 0.00000 348 9.1463 0.00000 349 9.1790 0.00000 350 9.2030 0.00000 351 9.2636 0.00000 352 9.2918 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9822 2.00000 2 -27.9822 2.00000 3 -27.7642 2.00000 4 -27.7642 2.00000 5 -27.6434 2.00000 6 -27.6434 2.00000 7 -27.6364 2.00000 8 -27.6363 2.00000 9 -23.3766 2.00000 10 -23.3689 2.00000 11 -23.3147 2.00000 12 -23.3067 2.00000 13 -23.1719 2.00000 14 -23.1616 2.00000 15 -23.1069 2.00000 16 -23.1030 2.00000 17 -20.6027 2.00000 18 -20.6000 2.00000 19 -20.2466 2.00000 20 -20.2400 2.00000 21 -19.8391 2.00000 22 -19.8197 2.00000 23 -19.7892 2.00000 24 -19.7592 2.00000 25 -19.7422 2.00000 26 -19.7144 2.00000 27 -19.7120 2.00000 28 -19.7107 2.00000 29 -19.7013 2.00000 30 -19.6659 2.00000 31 -19.6545 2.00000 32 -19.6452 2.00000 33 -19.5896 2.00000 34 -19.5883 2.00000 35 -19.4568 2.00000 36 -19.3835 2.00000 37 -19.3424 2.00000 38 -19.2858 2.00000 39 -19.1984 2.00000 40 -19.1766 2.00000 41 -19.1538 2.00000 42 -19.1161 2.00000 43 -19.0893 2.00000 44 -19.0676 2.00000 45 -19.0668 2.00000 46 -19.0663 2.00000 47 -19.0645 2.00000 48 -19.0600 2.00000 49 -19.0405 2.00000 50 -19.0342 2.00000 51 -19.0104 2.00000 52 -18.9905 2.00000 53 -18.9684 2.00000 54 -18.9387 2.00000 55 -18.9300 2.00000 56 -18.9109 2.00000 57 -18.8939 2.00000 58 -18.8912 2.00000 59 -18.8511 2.00000 60 -18.8371 2.00000 61 -18.7987 2.00000 62 -18.7813 2.00000 63 -13.4716 2.00000 64 -13.4705 2.00000 65 -13.0394 2.00000 66 -13.0390 2.00000 67 -12.9858 2.00000 68 -12.9858 2.00000 69 -12.8569 2.00000 70 -12.8541 2.00000 71 -11.5091 2.00000 72 -11.5089 2.00000 73 -11.4886 2.00000 74 -11.4849 2.00000 75 -11.4597 2.00000 76 -11.4596 2.00000 77 -11.2960 2.00000 78 -11.2936 2.00000 79 -11.2734 2.00000 80 -11.2712 2.00000 81 -11.2629 2.00000 82 -11.2628 2.00000 83 -11.2379 2.00000 84 -11.2317 2.00000 85 -11.1896 2.00000 86 -11.1883 2.00000 87 -11.1566 2.00000 88 -11.1531 2.00000 89 -11.1442 2.00000 90 -11.1413 2.00000 91 -11.1387 2.00000 92 -11.1345 2.00000 93 -11.1233 2.00000 94 -11.1222 2.00000 95 -9.3829 2.00000 96 -9.2369 2.00000 97 -9.1394 2.00000 98 -9.1393 2.00000 99 -9.0412 2.00000 100 -8.9929 2.00000 101 -8.9270 2.00000 102 -8.7962 2.00000 103 -8.3711 2.00000 104 -8.3660 2.00000 105 -8.2097 2.00000 106 -8.1989 2.00000 107 -7.8086 2.00000 108 -7.8055 2.00000 109 -7.7964 2.00000 110 -7.7512 2.00000 111 -7.6542 2.00000 112 -7.6399 2.00000 113 -7.5564 2.00000 114 -7.5457 2.00000 115 -7.5457 2.00000 116 -7.5127 2.00000 117 -7.4944 2.00000 118 -7.4594 2.00000 119 -7.4198 2.00000 120 -7.4136 2.00000 121 -7.3758 2.00000 122 -7.2946 2.00000 123 -7.2824 2.00000 124 -7.1931 2.00000 125 -7.0811 2.00000 126 -6.9682 2.00000 127 -6.8564 2.00000 128 -6.8441 2.00000 129 -6.7450 2.00000 130 -6.7381 2.00000 131 -6.6768 2.00000 132 -6.5763 2.00000 133 -6.5602 2.00000 134 -6.5292 2.00000 135 -6.4799 2.00000 136 -6.4175 2.00000 137 -6.3763 2.00000 138 -6.3333 2.00000 139 -6.3302 2.00000 140 -6.3121 2.00000 141 -6.2350 2.00000 142 -6.2209 2.00000 143 -6.1784 2.00000 144 -6.1481 2.00000 145 -6.0238 2.00000 146 -5.9482 2.00000 147 -5.7832 2.00000 148 -5.7811 2.00000 149 -5.5109 2.00000 150 -5.4734 2.00000 151 -5.4278 2.00000 152 -5.3330 2.00000 153 -5.3324 2.00000 154 -5.2387 2.00000 155 -4.9791 2.00000 156 -4.9308 2.00000 157 -4.7951 2.00000 158 -4.7899 2.00000 159 -4.6769 2.00000 160 -4.6046 2.00000 161 -4.5410 2.00000 162 -4.4937 2.00000 163 -4.4521 2.00000 164 -4.3690 2.00000 165 -4.2432 2.00000 166 -4.2137 2.00000 167 -4.1110 2.00000 168 -4.0396 2.00000 169 -3.8746 2.00000 170 -3.8697 2.00000 171 -3.6506 2.00000 172 -3.6438 2.00000 173 -3.5393 2.00000 174 -3.5044 2.00000 175 -3.4975 2.00000 176 -3.4886 2.00000 177 -3.4497 2.00000 178 -3.4423 2.00000 179 -3.4403 2.00000 180 -3.4025 2.00000 181 -3.2334 2.00000 182 -3.2195 2.00000 183 -3.2081 2.00000 184 -3.2079 2.00000 185 -3.1896 2.00000 186 -3.1609 2.00000 187 -3.1272 2.00000 188 -3.1092 2.00000 189 -3.1078 2.00000 190 -3.0969 2.00000 191 -3.0698 2.00000 192 -3.0490 2.00000 193 -3.0474 2.00000 194 -3.0077 2.00000 195 -2.9768 2.00000 196 -2.9060 2.00000 197 -2.8733 2.00000 198 -2.8394 2.00000 199 -2.8020 2.00000 200 -2.7881 2.00000 201 -2.7182 2.00000 202 -2.7136 2.00000 203 -2.6961 2.00000 204 -2.6693 2.00000 205 -2.6671 2.00000 206 -2.6012 2.00000 207 -2.5745 2.00000 208 -2.5736 2.00000 209 -2.4706 2.00000 210 -2.4346 2.00000 211 -2.3836 2.00000 212 -2.3798 2.00000 213 -2.3492 2.00000 214 -2.2996 2.00000 215 -2.2596 2.00000 216 -2.2491 2.00000 217 -2.2406 2.00000 218 -2.2206 2.00000 219 -2.0917 2.00000 220 -2.0887 2.00000 221 -1.9987 2.00000 222 -1.9400 2.00000 223 -1.8598 2.00000 224 -1.8374 2.00000 225 -1.8371 2.00000 226 -1.8241 2.00000 227 -1.7878 2.00000 228 -1.7118 2.00000 229 -1.6747 2.00000 230 -1.6560 2.00000 231 -1.6400 2.00000 232 -1.6361 2.00000 233 -1.6138 2.00000 234 -1.6111 2.00000 235 -1.5746 2.00000 236 -1.5565 2.00000 237 -1.5138 2.00000 238 -1.5056 2.00000 239 -1.3911 2.00000 240 -1.3694 2.00000 241 -1.3605 2.00000 242 -1.3506 2.00000 243 -1.2906 2.00000 244 -1.2759 2.00000 245 -1.1921 2.00000 246 -1.1669 2.00000 247 -1.1085 2.00000 248 -1.1083 2.00000 249 -1.0734 2.00000 250 -1.0657 2.00000 251 -1.0616 2.00000 252 -1.0529 2.00000 253 -1.0365 2.00000 254 -0.9956 2.00000 255 -0.9940 2.00000 256 -0.9796 2.00000 257 -0.9495 2.00000 258 -0.9260 2.00000 259 -0.9253 2.00000 260 -0.9059 2.00000 261 -0.8940 2.00000 262 -0.8707 2.00000 263 -0.8472 2.00000 264 -0.8449 2.00000 265 -0.8378 2.00000 266 -0.8327 2.00000 267 -0.8224 2.00000 268 -0.8150 2.00000 269 -0.7765 2.00000 270 -0.7510 2.00000 271 -0.7504 2.00000 272 -0.7409 2.00000 273 -0.6947 2.00000 274 -0.6930 2.00000 275 -0.6475 2.00000 276 -0.5984 2.00000 277 -0.5593 2.00000 278 -0.5386 2.00000 279 -0.4926 2.00000 280 -0.4913 2.00000 281 5.2890 0.00000 282 5.4234 0.00000 283 5.7086 0.00000 284 5.8201 0.00000 285 5.8803 0.00000 286 6.1385 0.00000 287 6.4419 0.00000 288 6.5955 0.00000 289 6.6325 0.00000 290 6.8047 0.00000 291 7.0796 0.00000 292 7.0992 0.00000 293 7.1781 0.00000 294 7.2524 0.00000 295 7.2562 0.00000 296 7.2676 0.00000 297 7.3753 0.00000 298 7.4341 0.00000 299 7.4511 0.00000 300 7.4967 0.00000 301 7.5905 0.00000 302 7.7168 0.00000 303 7.7335 0.00000 304 7.7654 0.00000 305 7.7732 0.00000 306 7.8233 0.00000 307 7.8715 0.00000 308 7.8745 0.00000 309 7.8975 0.00000 310 7.9689 0.00000 311 7.9877 0.00000 312 8.0375 0.00000 313 8.0609 0.00000 314 8.0688 0.00000 315 8.0872 0.00000 316 8.1410 0.00000 317 8.1591 0.00000 318 8.1602 0.00000 319 8.1976 0.00000 320 8.2358 0.00000 321 8.2461 0.00000 322 8.2724 0.00000 323 8.2858 0.00000 324 8.2915 0.00000 325 8.4435 0.00000 326 8.5001 0.00000 327 8.5186 0.00000 328 8.5960 0.00000 329 8.6115 0.00000 330 8.6246 0.00000 331 8.6724 0.00000 332 8.6784 0.00000 333 8.6965 0.00000 334 8.7295 0.00000 335 8.7492 0.00000 336 8.7668 0.00000 337 8.7738 0.00000 338 8.7819 0.00000 339 8.8446 0.00000 340 8.9537 0.00000 341 8.9692 0.00000 342 9.0112 0.00000 343 9.0632 0.00000 344 9.1030 0.00000 345 9.1068 0.00000 346 9.1203 0.00000 347 9.1248 0.00000 348 9.1774 0.00000 349 9.1904 0.00000 350 9.2250 0.00000 351 9.2618 0.00000 352 9.3381 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.153 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.153 -2.162 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.725 0.000 -0.000 -16.479 0.000 -0.000 -0.000 -0.001 0.000 -16.727 0.002 0.000 -16.481 0.002 -0.002 -0.003 -0.000 0.002 -16.726 -0.000 0.002 -16.480 0.000 0.000 -16.479 0.000 -0.000 -16.230 0.000 -0.000 -0.000 -0.001 0.000 -16.481 0.002 0.000 -16.232 0.002 -0.002 -0.003 -0.000 0.002 -16.480 -0.000 0.002 -16.231 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.049 0.000 0.011 0.049 0.000 0.000 0.001 -0.001 0.000 -0.006 0.226 0.000 0.066 0.071 0.000 -0.059 -0.043 0.000 0.000 0.002 0.001 -0.001 0.000 0.000 3.397 0.000 0.000 -1.370 0.000 0.000 0.044 0.009 0.000 0.000 0.000 -0.010 0.066 0.000 3.320 0.055 0.000 -1.323 -0.038 0.000 0.000 0.030 -0.009 -0.010 -0.049 0.071 0.000 0.055 3.307 0.000 -0.038 -1.298 0.000 0.000 -0.028 -0.017 0.003 0.000 0.000 -1.370 0.000 0.000 1.355 0.000 0.000 -0.033 -0.008 0.000 0.000 0.000 0.011 -0.059 0.000 -1.323 -0.038 0.000 1.337 0.021 0.000 0.000 -0.025 0.013 0.009 0.049 -0.043 0.000 -0.038 -1.298 0.000 0.021 1.299 0.000 0.000 0.022 0.015 0.002 0.000 0.000 0.044 0.000 0.000 -0.033 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.030 -0.028 0.000 -0.025 0.022 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.009 -0.017 0.000 0.013 0.015 0.000 0.000 0.002 0.003 -0.000 0.000 -0.001 0.000 -0.010 0.003 0.000 0.009 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2966176 Edisp (eV): -12.32192 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1149.05682 1149.05682 1149.05682 Ewald -5187.98640 -7825.93794 -7921.44477 0.00000 0.00000 330.49513 Hartree 5840.16944 4106.35433 4157.44466 -0.00002 0.00000 297.88476 E(xc) -2508.33281 -2513.80308 -2513.47724 0.00016 0.00001 0.60928 Local -8867.46884 -4712.26388 -4638.45448 0.00181 0.00001 -645.16297 n-local -687.03705 -694.00293 -697.05129 -0.01349 -0.00054 -1.27055 augment 154.12682 167.18223 164.14186 -0.00074 0.00004 1.95137 Kinetic 10120.18346 10336.74190 10312.61319 0.06098 0.00535 15.19053 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.05207 -13.30595 -13.95505 -0.00000 0.00000 0.31041 ------------------------------------------------------------------------------------- Total -0.34063 0.02149 -1.12630 0.00000 0.00000 0.00796 in kB -0.36317 0.02291 -1.20082 0.00000 0.00000 0.00848 external pressure = -0.51 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1502.74 direct lattice vectors reciprocal lattice vectors 19.493262772 0.000000000 -0.078100611 0.051318050 -0.061109412 0.004561229 9.746631386 8.182045716 -0.039050306 0.000000000 0.122218823 0.000000000 -0.837729120 0.000000000 9.425228480 0.000425239 0.000000000 0.106136020 length of vectors 19.493419228 12.725730643 9.462384582 0.079929389 0.122218823 0.106136871 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.141E+03 0.510E-05 0.559E+02 0.140E+03 0.930E-11 -.562E+02 0.117E+01 0.000E+00 0.312E+00 0.366E-02 0.522E-06 -.173E-02 0.141E+03 -.510E-05 -.559E+02 -.140E+03 -.713E-11 0.562E+02 -.117E+01 0.000E+00 -.312E+00 -.366E-02 -.522E-06 0.173E-02 -.146E+03 -.118E-05 0.703E+02 0.145E+03 -.675E-11 -.703E+02 0.109E+01 0.000E+00 -.791E-01 -.106E-01 -.609E-06 -.174E-02 0.146E+03 0.118E-05 -.703E+02 -.145E+03 0.881E-11 0.703E+02 -.109E+01 0.000E+00 0.791E-01 0.106E-01 0.609E-06 0.174E-02 -.340E+02 -.777E+02 -.697E+02 0.333E+02 0.770E+02 0.700E+02 0.580E+00 0.670E+00 -.168E+00 0.706E-03 -.235E-02 0.371E-02 0.340E+02 -.777E+02 0.697E+02 -.333E+02 0.770E+02 -.700E+02 -.580E+00 0.670E+00 0.168E+00 -.706E-03 -.235E-02 -.371E-02 0.340E+02 0.777E+02 0.697E+02 -.333E+02 -.770E+02 -.700E+02 -.580E+00 -.670E+00 0.168E+00 -.706E-03 0.235E-02 -.371E-02 -.340E+02 0.777E+02 -.697E+02 0.333E+02 -.770E+02 0.700E+02 0.580E+00 -.670E+00 -.168E+00 0.706E-03 0.235E-02 0.371E-02 -.154E-12 0.328E-13 -.283E-11 0.639E-12 -.810E-12 -.492E-12 0.517E-24 0.000E+00 -.827E-24 -.210E-12 0.552E-12 -.609E-12 0.419E-13 0.817E-13 -.375E-14 0.400E-12 0.297E-12 -.698E-13 0.310E-24 0.000E+00 0.000E+00 -.585E-12 -.248E-12 0.438E-12 -.367E-13 -.435E-13 -.174E-13 -.786E-12 -.778E-13 -.171E-12 0.414E-24 0.000E+00 0.000E+00 0.108E-11 0.610E-12 -.515E-12 -.643E-12 -.368E-12 0.207E-11 -.221E-11 0.449E-13 -.149E-12 -.620E-24 0.000E+00 0.000E+00 0.176E-12 -.488E-12 -.217E-12 0.256E+01 0.207E+01 -.136E+01 -.256E+01 -.182E+01 0.105E+01 0.880E-02 -.183E+00 0.299E+00 -.570E-05 -.183E-02 -.963E-03 -.256E+01 0.207E+01 0.136E+01 0.256E+01 -.182E+01 -.105E+01 -.880E-02 -.183E+00 -.299E+00 0.545E-05 -.183E-02 0.963E-03 -.256E+01 -.207E+01 0.136E+01 0.256E+01 0.182E+01 -.105E+01 -.880E-02 0.183E+00 -.299E+00 0.570E-05 0.183E-02 0.963E-03 0.256E+01 -.207E+01 -.136E+01 -.256E+01 0.182E+01 0.105E+01 0.880E-02 0.183E+00 0.299E+00 -.545E-05 0.183E-02 -.963E-03 -.503E+02 0.336E+01 -.343E+01 0.492E+02 -.498E+01 0.300E+01 0.108E+01 0.155E+01 0.468E+00 -.265E-02 -.174E-02 -.104E-02 0.503E+02 0.336E+01 0.343E+01 -.492E+02 -.498E+01 -.300E+01 -.108E+01 0.155E+01 -.468E+00 0.265E-02 -.174E-02 0.104E-02 0.503E+02 -.336E+01 0.343E+01 -.492E+02 0.498E+01 -.300E+01 -.108E+01 -.155E+01 -.468E+00 0.265E-02 0.174E-02 0.104E-02 -.503E+02 -.336E+01 -.343E+01 0.492E+02 0.498E+01 0.300E+01 0.108E+01 -.155E+01 0.468E+00 -.265E-02 0.174E-02 -.104E-02 0.544E+02 -.142E+01 0.302E+01 -.568E+02 0.268E+01 -.233E+01 0.231E+01 -.120E+01 -.650E+00 0.403E-02 -.492E-02 0.195E-02 -.544E+02 -.142E+01 -.302E+01 0.568E+02 0.268E+01 0.233E+01 -.231E+01 -.120E+01 0.650E+00 -.403E-02 -.492E-02 -.195E-02 -.544E+02 0.142E+01 -.302E+01 0.568E+02 -.268E+01 0.233E+01 -.231E+01 0.120E+01 0.650E+00 -.403E-02 0.492E-02 -.195E-02 0.544E+02 0.142E+01 0.302E+01 -.568E+02 -.268E+01 -.233E+01 0.231E+01 0.120E+01 -.650E+00 0.403E-02 0.492E-02 0.195E-02 -.363E+00 -.215E-05 -.523E+02 0.726E-01 -.430E-11 0.525E+02 0.358E+00 -.271E-19 -.182E+00 -.438E-02 -.312E-06 -.617E-02 0.363E+00 0.215E-05 0.523E+02 -.726E-01 0.452E-11 -.525E+02 -.358E+00 0.271E-19 0.182E+00 0.438E-02 0.312E-06 0.617E-02 0.527E+01 0.296E-05 0.664E+02 -.540E+01 -.220E-11 -.669E+02 0.153E+00 0.000E+00 0.470E+00 -.319E-02 -.289E-06 -.183E-03 -.527E+01 -.296E-05 -.664E+02 0.540E+01 0.313E-11 0.669E+02 -.153E+00 0.000E+00 -.470E+00 0.319E-02 0.289E-06 0.183E-03 0.100E+02 -.770E+02 0.376E+02 -.102E+02 0.772E+02 -.379E+02 0.302E+00 -.156E+00 0.293E+00 0.479E-02 -.286E-02 -.101E-02 -.100E+02 -.770E+02 -.376E+02 0.102E+02 0.772E+02 0.379E+02 -.302E+00 -.156E+00 -.293E+00 -.479E-02 -.286E-02 0.101E-02 -.100E+02 0.770E+02 -.376E+02 0.102E+02 -.772E+02 0.379E+02 -.302E+00 0.156E+00 -.293E+00 -.479E-02 0.286E-02 0.101E-02 0.100E+02 0.770E+02 0.376E+02 -.102E+02 -.772E+02 -.379E+02 0.302E+00 0.156E+00 0.293E+00 0.479E-02 0.286E-02 -.101E-02 0.153E+02 -.198E+03 0.115E+03 -.257E+02 0.232E+03 -.138E+03 0.105E+02 -.339E+02 0.224E+02 -.469E-02 -.130E-02 -.538E-03 -.153E+02 -.198E+03 -.115E+03 0.257E+02 0.232E+03 0.138E+03 -.105E+02 -.339E+02 -.224E+02 0.469E-02 -.130E-02 0.538E-03 -.153E+02 0.198E+03 -.115E+03 0.257E+02 -.232E+03 0.138E+03 -.105E+02 0.339E+02 -.224E+02 0.469E-02 0.130E-02 0.538E-03 0.153E+02 0.198E+03 0.115E+03 -.257E+02 -.232E+03 -.138E+03 0.105E+02 0.339E+02 0.224E+02 -.469E-02 0.130E-02 -.538E-03 0.128E+02 0.209E+03 0.116E+03 -.218E+02 -.244E+03 -.141E+03 0.900E+01 0.349E+02 0.245E+02 -.125E-02 -.502E-02 0.446E-02 -.128E+02 0.209E+03 -.116E+03 0.218E+02 -.244E+03 0.141E+03 -.900E+01 0.349E+02 -.245E+02 0.125E-02 -.502E-02 -.446E-02 -.128E+02 -.209E+03 -.116E+03 0.218E+02 0.244E+03 0.141E+03 -.900E+01 -.349E+02 -.245E+02 0.125E-02 0.502E-02 -.446E-02 0.128E+02 -.209E+03 0.116E+03 -.218E+02 0.244E+03 -.141E+03 0.900E+01 -.349E+02 0.245E+02 -.125E-02 0.502E-02 0.446E-02 0.314E+02 0.296E+02 -.222E+03 -.442E+02 -.335E+02 0.261E+03 0.129E+02 0.384E+01 -.398E+02 0.262E-02 -.786E-02 -.183E-02 -.314E+02 0.296E+02 0.222E+03 0.442E+02 -.335E+02 -.261E+03 -.129E+02 0.384E+01 0.398E+02 -.262E-02 -.786E-02 0.183E-02 -.314E+02 -.296E+02 0.222E+03 0.442E+02 0.335E+02 -.261E+03 -.129E+02 -.384E+01 0.398E+02 -.262E-02 0.786E-02 0.183E-02 0.314E+02 -.296E+02 -.222E+03 -.442E+02 0.335E+02 0.261E+03 0.129E+02 -.384E+01 -.398E+02 0.262E-02 0.786E-02 -.183E-02 -.106E+02 -.201E+03 0.906E+02 0.318E+01 0.237E+03 -.107E+03 0.744E+01 -.359E+02 0.162E+02 -.834E-03 -.673E-02 -.130E-02 0.106E+02 -.201E+03 -.906E+02 -.318E+01 0.237E+03 0.107E+03 -.744E+01 -.359E+02 -.162E+02 0.834E-03 -.673E-02 0.130E-02 0.106E+02 0.201E+03 -.906E+02 -.318E+01 -.237E+03 0.107E+03 -.744E+01 0.359E+02 -.162E+02 0.834E-03 0.673E-02 0.130E-02 -.106E+02 0.201E+03 0.906E+02 0.318E+01 -.237E+03 -.107E+03 0.744E+01 0.359E+02 0.162E+02 -.834E-03 0.673E-02 -.130E-02 0.773E+01 0.197E+03 0.944E+02 -.168E+02 -.231E+03 -.110E+03 0.913E+01 0.336E+02 0.155E+02 -.515E-02 -.371E-02 -.391E-03 -.773E+01 0.197E+03 -.944E+02 0.168E+02 -.231E+03 0.110E+03 -.913E+01 0.336E+02 -.155E+02 0.515E-02 -.371E-02 0.391E-03 -.773E+01 -.197E+03 -.944E+02 0.168E+02 0.231E+03 0.110E+03 -.913E+01 -.336E+02 -.155E+02 0.515E-02 0.371E-02 0.391E-03 0.773E+01 -.197E+03 0.944E+02 -.168E+02 0.231E+03 -.110E+03 0.913E+01 -.336E+02 0.155E+02 -.515E-02 0.371E-02 -.391E-03 0.195E+02 -.300E+02 -.207E+03 -.316E+02 0.350E+02 0.244E+03 0.122E+02 -.506E+01 -.373E+02 -.554E-02 0.367E-02 -.144E-02 -.195E+02 -.300E+02 0.207E+03 0.316E+02 0.350E+02 -.244E+03 -.122E+02 -.506E+01 0.373E+02 0.554E-02 0.367E-02 0.144E-02 -.195E+02 0.300E+02 0.207E+03 0.316E+02 -.350E+02 -.244E+03 -.122E+02 0.506E+01 0.373E+02 0.554E-02 -.367E-02 0.144E-02 0.195E+02 0.300E+02 -.207E+03 -.316E+02 -.350E+02 0.244E+03 0.122E+02 0.506E+01 -.373E+02 -.554E-02 -.367E-02 -.144E-02 -.245E+03 -.435E+02 -.978E+01 0.286E+03 0.497E+02 0.138E+02 -.403E+02 -.614E+01 -.403E+01 -.128E-03 -.257E-02 0.252E-02 0.245E+03 -.435E+02 0.978E+01 -.286E+03 0.497E+02 -.138E+02 0.403E+02 -.614E+01 0.403E+01 0.128E-03 -.257E-02 -.252E-02 0.245E+03 0.435E+02 0.978E+01 -.286E+03 -.497E+02 -.138E+02 0.403E+02 0.614E+01 0.403E+01 0.128E-03 0.257E-02 -.252E-02 -.245E+03 0.435E+02 -.978E+01 0.286E+03 -.497E+02 0.138E+02 -.403E+02 0.614E+01 -.403E+01 -.128E-03 0.257E-02 0.252E-02 -.277E+03 0.171E+02 0.585E+01 0.324E+03 -.187E+02 -.499E+01 -.467E+02 0.159E+01 -.905E+00 -.161E-03 -.113E-02 -.219E-02 0.277E+03 0.171E+02 -.585E+01 -.324E+03 -.187E+02 0.499E+01 0.467E+02 0.159E+01 0.905E+00 0.160E-03 -.113E-02 0.219E-02 0.277E+03 -.171E+02 -.585E+01 -.324E+03 0.187E+02 0.499E+01 0.467E+02 -.159E+01 0.905E+00 0.161E-03 0.113E-02 0.219E-02 -.277E+03 -.171E+02 0.585E+01 0.324E+03 0.187E+02 -.499E+01 -.467E+02 -.159E+01 -.905E+00 -.160E-03 0.113E-02 -.219E-02 -.515E+01 0.569E-06 -.977E+02 -.142E+02 -.205E-11 0.656E+02 0.193E+02 0.000E+00 0.321E+02 0.523E-02 0.170E-07 -.269E-02 0.515E+01 -.569E-06 0.977E+02 0.142E+02 0.398E-11 -.656E+02 -.193E+02 0.000E+00 -.321E+02 -.523E-02 -.170E-07 0.269E-02 0.586E+01 0.699E-05 -.100E+03 -.832E+01 0.236E-11 0.662E+02 0.244E+01 0.000E+00 0.340E+02 0.889E-02 0.169E-06 -.585E-02 -.586E+01 -.699E-05 0.100E+03 0.832E+01 -.583E-11 -.662E+02 -.244E+01 0.000E+00 -.340E+02 -.889E-02 -.169E-06 0.585E-02 0.271E+02 0.541E+02 -.453E+01 -.317E+02 -.198E+02 -.256E+01 0.468E+01 -.344E+02 0.717E+01 -.379E-02 -.589E-04 -.448E-03 -.271E+02 0.541E+02 0.453E+01 0.317E+02 -.198E+02 0.256E+01 -.468E+01 -.344E+02 -.717E+01 0.378E-02 -.587E-04 0.448E-03 -.271E+02 -.541E+02 0.453E+01 0.317E+02 0.198E+02 0.256E+01 -.468E+01 0.344E+02 -.717E+01 0.379E-02 0.589E-04 0.448E-03 0.271E+02 -.541E+02 -.453E+01 -.317E+02 0.198E+02 -.256E+01 0.468E+01 0.344E+02 0.717E+01 -.378E-02 0.587E-04 -.448E-03 -.509E+00 -.874E+02 0.147E+03 -.238E+02 0.702E+02 -.173E+03 0.243E+02 0.173E+02 0.266E+02 0.294E-02 -.105E-02 0.176E-02 0.509E+00 -.874E+02 -.147E+03 0.238E+02 0.702E+02 0.173E+03 -.243E+02 0.173E+02 -.266E+02 -.294E-02 -.105E-02 -.176E-02 0.509E+00 0.874E+02 -.147E+03 0.238E+02 -.702E+02 0.173E+03 -.243E+02 -.173E+02 -.266E+02 -.294E-02 0.105E-02 -.176E-02 -.509E+00 0.874E+02 0.147E+03 -.238E+02 -.702E+02 -.173E+03 0.243E+02 -.173E+02 0.266E+02 0.294E-02 0.105E-02 0.176E-02 -.209E+02 0.580E+02 0.135E+03 0.470E+01 -.289E+02 -.156E+03 0.162E+02 -.291E+02 0.207E+02 0.471E-03 -.921E-02 0.583E-02 0.209E+02 0.580E+02 -.135E+03 -.470E+01 -.289E+02 0.156E+03 -.162E+02 -.291E+02 -.207E+02 -.472E-03 -.921E-02 -.583E-02 0.209E+02 -.580E+02 -.135E+03 -.470E+01 0.289E+02 0.156E+03 -.162E+02 0.291E+02 -.207E+02 -.471E-03 0.921E-02 -.583E-02 -.209E+02 -.580E+02 0.135E+03 0.470E+01 0.289E+02 -.156E+03 0.162E+02 0.291E+02 0.207E+02 0.472E-03 0.921E-02 0.583E-02 -.183E+02 0.310E+02 -.338E+02 0.381E+02 -.749E+01 0.461E+02 -.197E+02 -.235E+02 -.123E+02 -.281E-02 -.476E-02 -.225E-02 0.183E+02 0.310E+02 0.338E+02 -.381E+02 -.749E+01 -.461E+02 0.197E+02 -.235E+02 0.123E+02 0.281E-02 -.476E-02 0.225E-02 0.183E+02 -.310E+02 0.338E+02 -.381E+02 0.749E+01 -.461E+02 0.197E+02 0.235E+02 0.123E+02 0.281E-02 0.476E-02 0.225E-02 -.183E+02 -.310E+02 -.338E+02 0.381E+02 0.749E+01 0.461E+02 -.197E+02 0.235E+02 -.123E+02 -.281E-02 0.476E-02 -.225E-02 0.211E+02 0.160E-04 -.563E+02 -.503E+02 -.157E-11 0.353E+02 0.292E+02 0.271E-19 0.210E+02 0.621E-02 0.335E-06 0.462E-03 -.211E+02 -.160E-04 0.563E+02 0.503E+02 0.119E-11 -.353E+02 -.292E+02 -.271E-19 -.210E+02 -.621E-02 -.335E-06 -.462E-03 -.740E+02 -.362E-05 -.246E+02 0.820E+02 -.914E-12 0.250E+02 -.777E+01 0.000E+00 -.352E+00 -.112E-02 -.103E-07 -.565E-03 0.740E+02 0.362E-05 0.246E+02 -.820E+02 0.110E-11 -.250E+02 0.777E+01 0.000E+00 0.352E+00 0.112E-02 0.103E-07 0.565E-03 0.188E+02 0.898E-07 -.946E+02 -.213E+02 -.292E-12 0.102E+03 0.253E+01 0.339E-20 -.788E+01 -.268E-03 0.550E-08 -.214E-03 -.188E+02 -.898E-07 0.946E+02 0.213E+02 0.696E-12 -.102E+03 -.253E+01 -.339E-20 0.788E+01 0.268E-03 -.550E-08 0.214E-03 -.497E+02 0.383E-05 -.398E+02 0.561E+02 0.177E-13 0.425E+02 -.643E+01 0.000E+00 -.269E+01 0.235E-03 0.912E-07 -.319E-03 0.497E+02 -.383E-05 0.398E+02 -.561E+02 -.437E-12 -.425E+02 0.643E+01 0.000E+00 0.269E+01 -.235E-03 -.912E-07 0.319E-03 0.535E+02 -.541E-06 -.853E+02 -.588E+02 -.413E-12 0.918E+02 0.540E+01 0.106E-21 -.642E+01 -.565E-03 -.295E-08 0.446E-03 -.535E+02 0.541E-06 0.853E+02 0.588E+02 -.518E-13 -.918E+02 -.540E+01 -.106E-21 0.642E+01 0.565E-03 0.296E-08 -.446E-03 -.374E+02 0.305E+02 -.456E+02 0.419E+02 -.327E+02 0.502E+02 -.458E+01 0.222E+01 -.474E+01 -.191E-03 -.293E-03 0.797E-03 0.374E+02 0.305E+02 0.456E+02 -.419E+02 -.327E+02 -.502E+02 0.458E+01 0.222E+01 0.474E+01 0.191E-03 -.293E-03 -.797E-03 0.374E+02 -.305E+02 0.456E+02 -.419E+02 0.327E+02 -.502E+02 0.458E+01 -.222E+01 0.474E+01 0.191E-03 0.293E-03 -.797E-03 -.374E+02 -.305E+02 -.456E+02 0.419E+02 0.327E+02 0.502E+02 -.458E+01 -.222E+01 -.474E+01 -.191E-03 0.293E-03 0.797E-03 0.435E+02 0.665E+02 0.218E+02 -.479E+02 -.726E+02 -.240E+02 0.444E+01 0.611E+01 0.221E+01 -.106E-02 -.653E-03 0.219E-03 -.435E+02 0.665E+02 -.218E+02 0.479E+02 -.726E+02 0.240E+02 -.444E+01 0.611E+01 -.221E+01 0.106E-02 -.653E-03 -.219E-03 -.435E+02 -.665E+02 -.218E+02 0.479E+02 0.726E+02 0.240E+02 -.444E+01 -.611E+01 -.221E+01 0.106E-02 0.653E-03 -.219E-03 0.435E+02 -.665E+02 0.218E+02 -.479E+02 0.726E+02 -.240E+02 0.444E+01 -.611E+01 0.221E+01 -.106E-02 0.653E-03 0.219E-03 -.689E+02 -.247E+02 0.280E+02 0.761E+02 0.254E+02 -.294E+02 -.733E+01 -.688E+00 0.144E+01 -.348E-03 -.791E-03 0.197E-04 0.689E+02 -.247E+02 -.280E+02 -.761E+02 0.254E+02 0.294E+02 0.733E+01 -.688E+00 -.144E+01 0.348E-03 -.791E-03 -.197E-04 0.689E+02 0.247E+02 -.280E+02 -.761E+02 -.254E+02 0.294E+02 0.733E+01 0.688E+00 -.144E+01 0.348E-03 0.791E-03 -.197E-04 -.689E+02 0.247E+02 0.280E+02 0.761E+02 -.254E+02 -.294E+02 -.733E+01 0.688E+00 0.144E+01 -.348E-03 0.791E-03 0.197E-04 0.815E+01 -.487E+02 -.264E+02 -.100E+02 0.533E+02 0.327E+02 0.195E+01 -.466E+01 -.631E+01 0.506E-03 -.113E-02 -.375E-03 -.815E+01 -.487E+02 0.264E+02 0.100E+02 0.533E+02 -.327E+02 -.195E+01 -.466E+01 0.631E+01 -.506E-03 -.113E-02 0.375E-03 -.815E+01 0.487E+02 0.264E+02 0.100E+02 -.533E+02 -.327E+02 -.195E+01 0.466E+01 0.631E+01 -.506E-03 0.113E-02 0.375E-03 0.815E+01 0.487E+02 -.264E+02 -.100E+02 -.533E+02 0.327E+02 0.195E+01 0.466E+01 -.631E+01 0.506E-03 0.113E-02 -.375E-03 -.700E+02 0.416E+02 0.311E+02 0.772E+02 -.452E+02 -.329E+02 -.717E+01 0.347E+01 0.179E+01 -.633E-03 -.498E-03 0.699E-03 0.700E+02 0.416E+02 -.311E+02 -.772E+02 -.452E+02 0.329E+02 0.717E+01 0.347E+01 -.179E+01 0.633E-03 -.498E-03 -.699E-03 0.700E+02 -.416E+02 -.311E+02 -.772E+02 0.452E+02 0.329E+02 0.717E+01 -.347E+01 -.179E+01 0.633E-03 0.498E-03 -.699E-03 -.700E+02 -.416E+02 0.311E+02 0.772E+02 0.452E+02 -.329E+02 -.717E+01 -.347E+01 0.179E+01 -.633E-03 0.498E-03 0.699E-03 0.238E+02 0.473E+02 -.221E+02 -.274E+02 -.520E+02 0.275E+02 0.370E+01 0.469E+01 -.544E+01 0.528E-03 -.134E-03 0.452E-03 -.238E+02 0.473E+02 0.221E+02 0.274E+02 -.520E+02 -.275E+02 -.370E+01 0.469E+01 0.544E+01 -.528E-03 -.134E-03 -.452E-03 -.238E+02 -.473E+02 0.221E+02 0.274E+02 0.520E+02 -.275E+02 -.370E+01 -.469E+01 0.544E+01 -.528E-03 0.134E-03 -.452E-03 0.238E+02 -.473E+02 -.221E+02 -.274E+02 0.520E+02 0.275E+02 0.370E+01 -.469E+01 -.544E+01 0.528E-03 0.134E-03 0.452E-03 -.630E+01 0.808E+02 -.406E+01 0.735E+01 -.885E+02 0.352E+01 -.110E+01 0.774E+01 0.481E+00 -.627E-03 -.875E-04 -.404E-03 0.630E+01 0.808E+02 0.406E+01 -.735E+01 -.885E+02 -.352E+01 0.110E+01 0.774E+01 -.481E+00 0.627E-03 -.874E-04 0.404E-03 0.630E+01 -.808E+02 0.406E+01 -.735E+01 0.885E+02 -.352E+01 0.110E+01 -.774E+01 -.481E+00 0.627E-03 0.875E-04 0.404E-03 -.630E+01 -.808E+02 -.406E+01 0.735E+01 0.885E+02 0.352E+01 -.110E+01 -.774E+01 0.481E+00 -.627E-03 0.874E-04 -.404E-03 0.440E+02 -.817E+01 0.179E+02 -.507E+02 0.969E+01 -.217E+02 0.669E+01 -.152E+01 0.376E+01 -.744E-03 -.460E-03 -.719E-03 -.440E+02 -.817E+01 -.179E+02 0.507E+02 0.969E+01 0.217E+02 -.669E+01 -.152E+01 -.376E+01 0.744E-03 -.460E-03 0.719E-03 -.440E+02 0.817E+01 -.179E+02 0.507E+02 -.969E+01 0.217E+02 -.669E+01 0.152E+01 -.376E+01 0.744E-03 0.460E-03 0.719E-03 0.440E+02 0.817E+01 0.179E+02 -.507E+02 -.969E+01 -.217E+02 0.669E+01 0.152E+01 0.376E+01 -.744E-03 0.460E-03 -.719E-03 -.598E+02 0.441E-05 0.194E+02 0.668E+02 0.237E-12 -.223E+02 -.698E+01 0.000E+00 0.288E+01 0.710E-03 0.564E-07 0.365E-03 0.598E+02 -.441E-05 -.194E+02 -.668E+02 -.275E-12 0.223E+02 0.698E+01 0.000E+00 -.288E+01 -.710E-03 -.564E-07 -.365E-03 0.660E+01 0.130E-05 -.800E+02 -.657E+01 0.319E-12 0.882E+02 -.578E-01 -.169E-20 -.813E+01 0.735E-03 0.756E-07 0.379E-03 -.660E+01 -.130E-05 0.800E+02 0.657E+01 0.382E-12 -.882E+02 0.578E-01 0.169E-20 0.813E+01 -.735E-03 -.756E-07 -.379E-03 ----------------------------------------------------------------------------------------------- -.145E-09 -.148E-09 -.536E-10 0.473E-12 0.296E-12 0.426E-13 0.888E-15 -.229E-13 -.355E-14 -.788E-11 0.116E-10 0.776E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24919 0.00000 3.93696 -0.046920 0.000000 0.006010 5.40635 0.00000 5.41017 0.046920 0.000000 -0.006010 2.98971 0.00000 8.76122 -0.007513 0.000000 0.002490 15.66582 0.00000 0.58590 0.007513 0.000000 -0.002490 22.55971 5.04855 7.88968 0.015548 0.003046 -0.012122 15.58909 5.04855 1.37934 -0.015548 0.003046 0.012122 5.84246 3.13350 1.41839 -0.015548 -0.003046 0.012122 12.81308 3.13350 7.92873 0.015548 -0.003046 -0.012122 9.32777 0.00000 4.67356 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.45445 4.09102 4.69309 -0.000000 0.000000 0.000000 14.20108 4.09102 4.65404 -0.000000 0.000000 0.000000 19.27627 4.07792 2.27171 0.009257 0.053505 -0.021640 18.87252 4.07792 6.99732 -0.009257 0.053505 0.021640 9.12589 4.10413 7.03637 -0.009257 -0.053505 0.021640 9.52964 4.10413 2.31076 0.009257 -0.053505 -0.021640 20.96778 5.46471 4.78786 -0.049137 -0.069381 0.025939 17.18102 5.46471 4.48117 0.049137 -0.069381 -0.025939 7.43438 2.71734 4.52022 0.049137 0.069381 -0.025939 11.22115 2.71734 4.82691 -0.049137 0.069381 0.025939 16.73123 2.72270 9.20706 -0.032752 0.042463 0.038607 21.41756 2.72270 0.06197 0.032752 0.042463 -0.038607 11.67093 5.45935 0.10102 0.032752 -0.042463 -0.038607 6.98460 5.45935 9.24611 -0.032752 -0.042463 0.038607 3.83150 0.00000 2.56431 0.049761 0.000000 -0.015189 14.82403 0.00000 6.78282 -0.049761 0.000000 0.015189 2.08797 0.00000 5.74268 0.014650 0.000000 -0.043149 16.56756 0.00000 3.60444 -0.014650 0.000000 0.043149 22.84115 6.39359 1.24530 0.085408 0.004877 -0.045852 15.30765 6.39359 8.02373 -0.085408 0.004877 0.045852 5.56101 1.78846 8.06278 -0.085408 -0.004877 0.045852 13.09452 1.78846 1.28435 0.085408 -0.004877 -0.045852 20.12207 3.78958 8.56809 0.035099 -0.058972 0.067831 18.02673 3.78958 0.70094 -0.035099 -0.058972 -0.067831 8.28010 4.39247 0.73999 -0.035099 0.058972 -0.067831 10.37544 4.39247 8.60714 0.035099 0.058972 0.067831 20.55407 4.40794 3.85377 0.007618 -0.041913 0.020894 17.59472 4.40794 5.41526 -0.007618 -0.041913 -0.020894 7.84809 3.77411 5.45431 -0.007618 0.041913 -0.020894 10.80744 3.77411 3.89282 0.007618 0.041913 0.020894 20.40488 5.21067 6.13656 -0.037113 -0.032353 0.013381 17.74392 5.21067 3.13246 0.037113 -0.032353 -0.013381 7.99729 2.97137 3.17152 0.037113 0.032353 -0.013381 10.65825 2.97137 6.17561 -0.037113 0.032353 0.013381 20.53710 6.80764 4.29916 -0.024215 -0.035827 -0.007816 17.61170 6.80764 4.96987 0.024215 -0.035827 0.007816 7.86507 1.37441 5.00892 0.024215 0.035827 0.007816 10.79047 1.37441 4.33821 -0.024215 0.035827 -0.007816 20.06532 1.39059 9.02452 0.011074 0.082204 -0.001012 18.08348 1.39059 0.24451 -0.011074 0.082204 0.001012 8.33685 6.79145 0.28356 -0.011074 -0.082204 0.001012 10.31868 6.79145 9.06357 0.011074 -0.082204 -0.001012 20.88722 3.00565 1.43471 0.025036 -0.017424 0.001985 17.26158 3.00565 7.83432 -0.025036 -0.017424 -0.001985 7.51495 5.17639 7.87337 -0.025036 0.017424 -0.001985 11.14059 5.17639 1.47376 0.025036 0.017424 0.001985 22.45565 5.51041 4.89374 0.107198 -0.022635 -0.013776 15.69314 5.51041 4.37529 -0.107198 -0.022635 0.013776 5.94651 2.67164 4.41434 -0.107198 0.022635 0.013776 12.70902 2.67164 4.93279 0.107198 0.022635 -0.013776 3.39563 2.67175 0.16144 -0.004524 0.037559 -0.024846 15.25990 2.67175 9.18569 0.004524 0.037559 0.024846 25.00653 5.51030 9.14664 0.004524 -0.037559 0.024846 13.14226 5.51030 0.12238 -0.004524 -0.037559 -0.024846 0.67566 0.00000 2.20948 -0.032584 0.000000 -0.057989 17.97988 0.00000 7.13764 0.032584 0.000000 0.057989 9.65755 0.00000 6.75304 0.002134 0.000000 -0.126437 8.99798 0.00000 2.59409 -0.002134 0.000000 0.126437 3.55391 2.85704 6.13605 0.061106 -0.108946 0.052516 15.10162 2.85704 3.21107 -0.061106 -0.108946 -0.052516 24.84825 5.32500 3.17202 -0.061106 0.108946 -0.052516 13.30054 5.32500 6.09700 0.061106 0.108946 0.052516 19.86094 5.87069 1.48407 0.063034 0.064822 -0.040146 18.28785 5.87069 7.78495 -0.063034 0.064822 0.040146 8.54122 2.31136 7.82400 -0.063034 -0.064822 0.040146 10.11431 2.31136 1.52312 0.063034 -0.064822 -0.040146 19.30247 2.23923 6.22344 0.021196 -0.027137 -0.048228 18.84633 2.23923 3.04559 -0.021196 -0.027137 0.048228 9.09970 5.94282 3.08464 -0.021196 0.027137 0.048228 9.55584 5.94282 6.26249 0.021196 0.027137 -0.048228 3.53790 3.03775 3.20266 0.023017 0.023852 0.056772 15.11763 3.03775 6.14446 -0.023017 0.023852 -0.056772 24.86426 5.14429 6.10541 -0.023017 -0.023852 -0.056772 13.28453 5.14429 3.16361 0.023017 -0.023852 0.056772 11.98373 0.00000 7.89093 0.019934 0.000000 0.006256 6.67181 0.00000 1.45620 -0.019934 0.000000 -0.006256 1.66474 0.00000 2.27175 0.138361 0.000000 -0.082177 16.99079 0.00000 7.07538 -0.138361 0.000000 0.082177 0.38459 0.00000 3.14427 0.063976 0.000000 0.010705 18.27095 0.00000 6.20286 -0.063976 0.000000 -0.010705 10.58008 0.00000 7.16404 0.026979 0.000000 -0.022993 8.07546 0.00000 2.18308 -0.026979 0.000000 0.022993 9.03637 0.00000 7.50243 0.091260 0.000000 0.046266 9.61916 0.00000 1.84469 -0.091260 0.000000 -0.046266 4.21306 2.50859 6.81802 -0.099009 0.041160 -0.113637 14.44248 2.50859 2.52911 0.099009 0.041160 0.113637 24.18911 5.67346 2.49006 0.099009 -0.041160 0.113637 13.95969 5.67346 6.77897 -0.099009 -0.041160 -0.113637 3.01036 2.07750 5.86879 0.051713 0.055232 0.034287 15.64517 2.07750 3.47834 -0.051713 0.055232 -0.034287 25.39180 6.10455 3.43929 -0.051713 -0.055232 -0.034287 12.75699 6.10455 5.82974 0.051713 -0.055232 0.034287 20.83821 5.97531 1.31997 -0.110308 -0.029026 0.072784 17.31058 5.97531 7.94905 0.110308 -0.029026 -0.072784 7.56395 2.20673 7.98811 0.110308 0.029026 -0.072784 11.09158 2.20673 1.35902 -0.110308 0.029026 0.072784 19.65150 6.44481 2.25343 0.101488 -0.042141 -0.065332 18.49730 6.44481 7.01559 -0.101488 -0.042141 0.065332 8.75067 1.73724 7.05464 -0.101488 0.042141 0.065332 9.90487 1.73724 2.29248 0.101488 0.042141 -0.065332 20.16264 1.81526 6.02834 0.064188 -0.026777 -0.071202 17.98616 1.81526 3.24068 -0.064188 -0.026777 0.071202 8.23953 6.36679 3.27973 -0.064188 0.026777 0.071202 10.41601 6.36679 6.06739 0.064188 0.026777 -0.071202 18.87376 1.65174 6.88488 0.037628 0.005741 -0.018836 19.27504 1.65174 2.38415 -0.037628 0.005741 0.018836 9.52841 6.53030 2.42320 -0.037628 -0.005741 0.018836 9.12713 6.53030 6.92393 0.037628 -0.005741 -0.018836 3.66650 2.06165 3.13613 -0.015513 -0.017068 -0.041864 14.98903 2.06165 6.21100 0.015513 -0.017068 0.041864 24.73566 6.12039 6.17194 0.015513 0.017068 0.041864 13.41313 6.12039 3.09708 -0.015513 0.017068 -0.041864 22.18251 3.21378 2.64540 0.004399 0.013054 -0.028257 15.96628 3.21378 6.62363 -0.004399 0.013054 0.028257 6.21965 4.96827 6.66268 -0.004399 -0.013054 0.028257 12.43588 4.96827 2.68445 0.004399 -0.013054 -0.028257 12.91115 0.00000 7.53841 0.027320 0.000000 0.009052 5.74438 0.00000 1.80872 -0.027320 0.000000 -0.009052 12.01916 0.00000 8.87160 -0.013083 0.000000 0.022096 6.63638 0.00000 0.47553 0.013083 0.000000 -0.022096 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2286706186 eV energy without entropy= -688.2286706186 energy(sigma->0) = -688.22867062 d Force = 0.1403063E-01[ 0.113E-01, 0.168E-01] d Energy = 0.1391328E-01 0.117E-03 d Force = 0.1213196E-02[ 0.257E-01,-0.233E-01] d Ewald = 0.2267573E+01-0.227E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013913 1 .order -0.013876 -0.016654 -0.011098 (g-gl).g = 0.681E-01 g.g = 0.630E-01 gl.gl = 0.590E-01 g(Force) = 0.618E-01 g(Stress)= 0.119E-02 ortho = 0.242E-03 gamma = 1.15414 trial = 0.26304 opt step = 0.78855 (harmonic = 0.78855) maximal distance =0.03226024 next E = -688.239720 (d E = -0.02496) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2664262E-01 (-0.1380601E+01) number of electron 560.0000049 magnetization augmentation part 35.1511741 magnetization free energy = -0.675880105560E+03 energy without entropy= -0.675880105560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2603610E-01 (-0.3209061E-01) number of electron 560.0000049 magnetization augmentation part 35.1666715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0101 1.0101 free energy = -0.675906141661E+03 energy without entropy= -0.675906141661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2311526E-02 (-0.7088712E-03) number of electron 560.0000049 magnetization augmentation part 35.1718713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4063 1.0940 1.7186 free energy = -0.675903830135E+03 energy without entropy= -0.675903830135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.4288170E-03 (-0.4587242E-03) number of electron 560.0000049 magnetization augmentation part 35.1725587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4242 2.1948 1.0389 1.0389 free energy = -0.675903401318E+03 energy without entropy= -0.675903401318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) :-0.4634858E-06 (-0.7842529E-04) number of electron 560.0000049 magnetization augmentation part 35.1701935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 2.4364 1.1158 1.1158 0.8349 free energy = -0.675903401782E+03 energy without entropy= -0.675903401782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1061114E-04 (-0.1542166E-04) number of electron 560.0000049 magnetization augmentation part 35.1698191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 2.4046 1.1948 1.1948 1.0432 1.0432 free energy = -0.675903412393E+03 energy without entropy= -0.675903412393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.5032503E-05 (-0.1674847E-05) number of electron 560.0000049 magnetization augmentation part 35.1698191 magnetization free energy = -0.675903407360E+03 energy without entropy= -0.675903407360E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2472 2 -35.2472 3 -35.0225 4 -35.0225 5 -34.9040 6 -34.9040 7 -34.9040 8 -34.9040 9 -39.0405 10 -39.4920 11 -38.8706 12 -38.8706 13 -38.7289 14 -38.7289 15 -38.7289 16 -38.7289 17 -94.8845 18 -94.8845 19 -94.8845 20 -94.8845 21 -94.7618 22 -94.7618 23 -94.7618 24 -94.7618 25 -93.8258 26 -93.8258 27 -93.5050 28 -93.5050 29 -93.2305 30 -93.2305 31 -93.2305 32 -93.2305 33 -74.3401 34 -74.3401 35 -74.3401 36 -74.3401 37 -74.3663 38 -74.3663 39 -74.3663 40 -74.3663 41 -74.4289 42 -74.4289 43 -74.4289 44 -74.4289 45 -74.5240 46 -74.5240 47 -74.5240 48 -74.5240 49 -74.4675 50 -74.4675 51 -74.4675 52 -74.4675 53 -74.4137 54 -74.4137 55 -74.4137 56 -74.4137 57 -74.4669 58 -74.4669 59 -74.4669 60 -74.4669 61 -74.0688 62 -74.0688 63 -74.0688 64 -74.0688 65 -75.8455 66 -75.8455 67 -75.3131 68 -75.3131 69 -75.1158 70 -75.1158 71 -75.1158 72 -75.1158 73 -74.6443 74 -74.6443 75 -74.6443 76 -74.6443 77 -75.0192 78 -75.0192 79 -75.0192 80 -75.0192 81 -74.9546 82 -74.9546 83 -74.9546 84 -74.9546 85 -75.1852 86 -75.1852 87 -39.0213 88 -39.0213 89 -39.5964 90 -39.5964 91 -38.1303 92 -38.1303 93 -39.4530 94 -39.4530 95 -38.1630 96 -38.1629 97 -38.1630 98 -38.1629 99 -38.7099 100 -38.7100 101 -38.7099 102 -38.7100 103 -37.9358 104 -37.9358 105 -37.9358 106 -37.9358 107 -38.5022 108 -38.5022 109 -38.5022 110 -38.5022 111 -38.7181 112 -38.7181 113 -38.7181 114 -38.7181 115 -38.6888 116 -38.6888 117 -38.6888 118 -38.6888 119 -38.5160 120 -38.5160 121 -38.5160 122 -38.5160 123 -38.2015 124 -38.2016 125 -38.2015 126 -38.2016 127 -38.6527 128 -38.6527 129 -38.8064 130 -38.8064 E-fermi : -0.1372 XC(G=0): -8.6173 alpha+bet : -7.8446 Fermi energy: -0.1371701642 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9727 2.00000 2 -27.9727 2.00000 3 -27.7614 2.00000 4 -27.7613 2.00000 5 -27.6394 2.00000 6 -27.6394 2.00000 7 -27.6324 2.00000 8 -27.6323 2.00000 9 -23.3933 2.00000 10 -23.3824 2.00000 11 -23.3271 2.00000 12 -23.3231 2.00000 13 -23.1734 2.00000 14 -23.1656 2.00000 15 -23.1099 2.00000 16 -23.1036 2.00000 17 -20.5845 2.00000 18 -20.5761 2.00000 19 -20.2284 2.00000 20 -20.2136 2.00000 21 -19.8021 2.00000 22 -19.8004 2.00000 23 -19.7991 2.00000 24 -19.7830 2.00000 25 -19.7158 2.00000 26 -19.7062 2.00000 27 -19.6958 2.00000 28 -19.6919 2.00000 29 -19.6880 2.00000 30 -19.6865 2.00000 31 -19.6401 2.00000 32 -19.6264 2.00000 33 -19.5744 2.00000 34 -19.5668 2.00000 35 -19.4427 2.00000 36 -19.4215 2.00000 37 -19.3277 2.00000 38 -19.3195 2.00000 39 -19.2072 2.00000 40 -19.1717 2.00000 41 -19.1484 2.00000 42 -19.1312 2.00000 43 -19.1175 2.00000 44 -19.0993 2.00000 45 -19.0869 2.00000 46 -19.0862 2.00000 47 -19.0839 2.00000 48 -19.0391 2.00000 49 -19.0320 2.00000 50 -19.0249 2.00000 51 -19.0216 2.00000 52 -19.0022 2.00000 53 -18.9896 2.00000 54 -18.9736 2.00000 55 -18.9143 2.00000 56 -18.8923 2.00000 57 -18.8914 2.00000 58 -18.8820 2.00000 59 -18.8464 2.00000 60 -18.8304 2.00000 61 -18.7901 2.00000 62 -18.7723 2.00000 63 -13.4732 2.00000 64 -13.4721 2.00000 65 -13.0525 2.00000 66 -13.0524 2.00000 67 -12.9799 2.00000 68 -12.9780 2.00000 69 -12.8492 2.00000 70 -12.8487 2.00000 71 -11.4976 2.00000 72 -11.4975 2.00000 73 -11.4772 2.00000 74 -11.4745 2.00000 75 -11.4461 2.00000 76 -11.4459 2.00000 77 -11.2977 2.00000 78 -11.2951 2.00000 79 -11.2706 2.00000 80 -11.2664 2.00000 81 -11.2606 2.00000 82 -11.2593 2.00000 83 -11.2315 2.00000 84 -11.2272 2.00000 85 -11.1871 2.00000 86 -11.1842 2.00000 87 -11.1531 2.00000 88 -11.1510 2.00000 89 -11.1387 2.00000 90 -11.1375 2.00000 91 -11.1355 2.00000 92 -11.1311 2.00000 93 -11.1192 2.00000 94 -11.1191 2.00000 95 -9.4634 2.00000 96 -9.2656 2.00000 97 -9.2248 2.00000 98 -9.1620 2.00000 99 -9.0270 2.00000 100 -8.8715 2.00000 101 -8.8374 2.00000 102 -8.7081 2.00000 103 -8.3594 2.00000 104 -8.3392 2.00000 105 -8.1816 2.00000 106 -8.1536 2.00000 107 -7.8222 2.00000 108 -7.8164 2.00000 109 -7.8068 2.00000 110 -7.7400 2.00000 111 -7.6496 2.00000 112 -7.6338 2.00000 113 -7.5645 2.00000 114 -7.5563 2.00000 115 -7.5155 2.00000 116 -7.5078 2.00000 117 -7.5053 2.00000 118 -7.4758 2.00000 119 -7.4500 2.00000 120 -7.4163 2.00000 121 -7.3442 2.00000 122 -7.2936 2.00000 123 -7.2725 2.00000 124 -7.1673 2.00000 125 -7.0394 2.00000 126 -6.9977 2.00000 127 -6.9505 2.00000 128 -6.9206 2.00000 129 -6.7831 2.00000 130 -6.7330 2.00000 131 -6.6077 2.00000 132 -6.5859 2.00000 133 -6.5802 2.00000 134 -6.5597 2.00000 135 -6.5436 2.00000 136 -6.4425 2.00000 137 -6.4054 2.00000 138 -6.3422 2.00000 139 -6.2775 2.00000 140 -6.2522 2.00000 141 -6.2135 2.00000 142 -6.2089 2.00000 143 -6.1402 2.00000 144 -6.1320 2.00000 145 -6.0185 2.00000 146 -5.9947 2.00000 147 -5.8194 2.00000 148 -5.7628 2.00000 149 -5.5042 2.00000 150 -5.4966 2.00000 151 -5.4207 2.00000 152 -5.3361 2.00000 153 -5.2874 2.00000 154 -5.2843 2.00000 155 -4.9438 2.00000 156 -4.8883 2.00000 157 -4.8615 2.00000 158 -4.6622 2.00000 159 -4.6610 2.00000 160 -4.6397 2.00000 161 -4.5888 2.00000 162 -4.4519 2.00000 163 -4.4214 2.00000 164 -4.3185 2.00000 165 -4.2552 2.00000 166 -4.1969 2.00000 167 -4.0645 2.00000 168 -4.0638 2.00000 169 -3.9122 2.00000 170 -3.7500 2.00000 171 -3.6388 2.00000 172 -3.6329 2.00000 173 -3.5261 2.00000 174 -3.5220 2.00000 175 -3.5060 2.00000 176 -3.4974 2.00000 177 -3.4782 2.00000 178 -3.4122 2.00000 179 -3.4113 2.00000 180 -3.3836 2.00000 181 -3.3508 2.00000 182 -3.3172 2.00000 183 -3.2643 2.00000 184 -3.2515 2.00000 185 -3.2377 2.00000 186 -3.2183 2.00000 187 -3.1644 2.00000 188 -3.1377 2.00000 189 -3.1117 2.00000 190 -3.0583 2.00000 191 -3.0210 2.00000 192 -3.0185 2.00000 193 -3.0156 2.00000 194 -3.0143 2.00000 195 -2.9596 2.00000 196 -2.9011 2.00000 197 -2.8954 2.00000 198 -2.8400 2.00000 199 -2.8163 2.00000 200 -2.7989 2.00000 201 -2.7731 2.00000 202 -2.6758 2.00000 203 -2.6357 2.00000 204 -2.6315 2.00000 205 -2.6018 2.00000 206 -2.5669 2.00000 207 -2.5621 2.00000 208 -2.5065 2.00000 209 -2.4622 2.00000 210 -2.4262 2.00000 211 -2.4123 2.00000 212 -2.3493 2.00000 213 -2.3126 2.00000 214 -2.3102 2.00000 215 -2.3021 2.00000 216 -2.2909 2.00000 217 -2.2631 2.00000 218 -2.1929 2.00000 219 -2.0749 2.00000 220 -2.0705 2.00000 221 -2.0573 2.00000 222 -1.9643 2.00000 223 -1.9581 2.00000 224 -1.8248 2.00000 225 -1.7970 2.00000 226 -1.7854 2.00000 227 -1.7573 2.00000 228 -1.7205 2.00000 229 -1.6783 2.00000 230 -1.6484 2.00000 231 -1.6400 2.00000 232 -1.6298 2.00000 233 -1.6051 2.00000 234 -1.6013 2.00000 235 -1.5832 2.00000 236 -1.5285 2.00000 237 -1.4965 2.00000 238 -1.4232 2.00000 239 -1.3951 2.00000 240 -1.3680 2.00000 241 -1.3646 2.00000 242 -1.3431 2.00000 243 -1.2715 2.00000 244 -1.2561 2.00000 245 -1.2081 2.00000 246 -1.1476 2.00000 247 -1.1459 2.00000 248 -1.1434 2.00000 249 -1.0830 2.00000 250 -1.0738 2.00000 251 -1.0392 2.00000 252 -1.0109 2.00000 253 -1.0072 2.00000 254 -1.0045 2.00000 255 -1.0042 2.00000 256 -0.9709 2.00000 257 -0.9288 2.00000 258 -0.9283 2.00000 259 -0.9271 2.00000 260 -0.9058 2.00000 261 -0.8945 2.00000 262 -0.8774 2.00000 263 -0.8732 2.00000 264 -0.8622 2.00000 265 -0.8218 2.00000 266 -0.8131 2.00000 267 -0.7859 2.00000 268 -0.7815 2.00000 269 -0.7435 2.00000 270 -0.7423 2.00000 271 -0.7404 2.00000 272 -0.7337 2.00000 273 -0.7082 2.00000 274 -0.6812 2.00000 275 -0.6223 2.00000 276 -0.5876 2.00000 277 -0.5849 2.00000 278 -0.5835 2.00000 279 -0.5047 2.00000 280 -0.4787 2.00000 281 4.5273 0.00000 282 5.5053 0.00000 283 5.7744 0.00000 284 6.1742 0.00000 285 6.2791 0.00000 286 6.4544 0.00000 287 6.5501 0.00000 288 6.6058 0.00000 289 6.6648 0.00000 290 6.7150 0.00000 291 6.9983 0.00000 292 7.0016 0.00000 293 7.0281 0.00000 294 7.1549 0.00000 295 7.2376 0.00000 296 7.2942 0.00000 297 7.3722 0.00000 298 7.3871 0.00000 299 7.4914 0.00000 300 7.5677 0.00000 301 7.6252 0.00000 302 7.6745 0.00000 303 7.6835 0.00000 304 7.7366 0.00000 305 7.7478 0.00000 306 7.8120 0.00000 307 7.8900 0.00000 308 7.8968 0.00000 309 7.9090 0.00000 310 7.9612 0.00000 311 7.9833 0.00000 312 8.0497 0.00000 313 8.0769 0.00000 314 8.1158 0.00000 315 8.1664 0.00000 316 8.1889 0.00000 317 8.1936 0.00000 318 8.2003 0.00000 319 8.2048 0.00000 320 8.2172 0.00000 321 8.2606 0.00000 322 8.2763 0.00000 323 8.3839 0.00000 324 8.4196 0.00000 325 8.4412 0.00000 326 8.4675 0.00000 327 8.4899 0.00000 328 8.5000 0.00000 329 8.5190 0.00000 330 8.6611 0.00000 331 8.6995 0.00000 332 8.7141 0.00000 333 8.7198 0.00000 334 8.7320 0.00000 335 8.7747 0.00000 336 8.8130 0.00000 337 8.8290 0.00000 338 8.8455 0.00000 339 8.8614 0.00000 340 8.8920 0.00000 341 8.9526 0.00000 342 8.9529 0.00000 343 8.9869 0.00000 344 9.0016 0.00000 345 9.0414 0.00000 346 9.0643 0.00000 347 9.0698 0.00000 348 9.0889 0.00000 349 9.1631 0.00000 350 9.1820 0.00000 351 9.1990 0.00000 352 9.2378 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9727 2.00000 2 -27.9727 2.00000 3 -27.7614 2.00000 4 -27.7613 2.00000 5 -27.6394 2.00000 6 -27.6394 2.00000 7 -27.6324 2.00000 8 -27.6324 2.00000 9 -23.3925 2.00000 10 -23.3833 2.00000 11 -23.3280 2.00000 12 -23.3222 2.00000 13 -23.1740 2.00000 14 -23.1651 2.00000 15 -23.1092 2.00000 16 -23.1042 2.00000 17 -20.5845 2.00000 18 -20.5761 2.00000 19 -20.2284 2.00000 20 -20.2137 2.00000 21 -19.8069 2.00000 22 -19.8001 2.00000 23 -19.7904 2.00000 24 -19.7871 2.00000 25 -19.7101 2.00000 26 -19.7058 2.00000 27 -19.6994 2.00000 28 -19.6981 2.00000 29 -19.6865 2.00000 30 -19.6829 2.00000 31 -19.6385 2.00000 32 -19.6332 2.00000 33 -19.5696 2.00000 34 -19.5682 2.00000 35 -19.4415 2.00000 36 -19.4223 2.00000 37 -19.3291 2.00000 38 -19.3169 2.00000 39 -19.2066 2.00000 40 -19.1767 2.00000 41 -19.1514 2.00000 42 -19.1266 2.00000 43 -19.1136 2.00000 44 -19.1054 2.00000 45 -19.0892 2.00000 46 -19.0850 2.00000 47 -19.0757 2.00000 48 -19.0507 2.00000 49 -19.0267 2.00000 50 -19.0254 2.00000 51 -19.0124 2.00000 52 -19.0071 2.00000 53 -18.9864 2.00000 54 -18.9776 2.00000 55 -18.9141 2.00000 56 -18.8940 2.00000 57 -18.8911 2.00000 58 -18.8802 2.00000 59 -18.8466 2.00000 60 -18.8306 2.00000 61 -18.7905 2.00000 62 -18.7721 2.00000 63 -13.4726 2.00000 64 -13.4726 2.00000 65 -13.0530 2.00000 66 -13.0519 2.00000 67 -12.9794 2.00000 68 -12.9785 2.00000 69 -12.8494 2.00000 70 -12.8484 2.00000 71 -11.4979 2.00000 72 -11.4974 2.00000 73 -11.4763 2.00000 74 -11.4754 2.00000 75 -11.4461 2.00000 76 -11.4459 2.00000 77 -11.2964 2.00000 78 -11.2962 2.00000 79 -11.2702 2.00000 80 -11.2696 2.00000 81 -11.2591 2.00000 82 -11.2587 2.00000 83 -11.2295 2.00000 84 -11.2295 2.00000 85 -11.1855 2.00000 86 -11.1854 2.00000 87 -11.1522 2.00000 88 -11.1521 2.00000 89 -11.1388 2.00000 90 -11.1382 2.00000 91 -11.1332 2.00000 92 -11.1329 2.00000 93 -11.1192 2.00000 94 -11.1191 2.00000 95 -9.4180 2.00000 96 -9.3714 2.00000 97 -9.1820 2.00000 98 -9.1200 2.00000 99 -9.0047 2.00000 100 -8.9465 2.00000 101 -8.7806 2.00000 102 -8.7421 2.00000 103 -8.3594 2.00000 104 -8.3398 2.00000 105 -8.1796 2.00000 106 -8.1512 2.00000 107 -7.8201 2.00000 108 -7.8149 2.00000 109 -7.8079 2.00000 110 -7.7452 2.00000 111 -7.6426 2.00000 112 -7.6355 2.00000 113 -7.5591 2.00000 114 -7.5401 2.00000 115 -7.5215 2.00000 116 -7.5093 2.00000 117 -7.4899 2.00000 118 -7.4781 2.00000 119 -7.4393 2.00000 120 -7.4336 2.00000 121 -7.3523 2.00000 122 -7.2923 2.00000 123 -7.2554 2.00000 124 -7.1702 2.00000 125 -7.0981 2.00000 126 -6.9949 2.00000 127 -6.9686 2.00000 128 -6.9426 2.00000 129 -6.6939 2.00000 130 -6.6830 2.00000 131 -6.6797 2.00000 132 -6.6240 2.00000 133 -6.5536 2.00000 134 -6.5517 2.00000 135 -6.4871 2.00000 136 -6.4608 2.00000 137 -6.4065 2.00000 138 -6.3957 2.00000 139 -6.2598 2.00000 140 -6.2502 2.00000 141 -6.2207 2.00000 142 -6.2107 2.00000 143 -6.1336 2.00000 144 -6.1331 2.00000 145 -6.0254 2.00000 146 -5.9848 2.00000 147 -5.8097 2.00000 148 -5.7737 2.00000 149 -5.4956 2.00000 150 -5.4938 2.00000 151 -5.4217 2.00000 152 -5.3340 2.00000 153 -5.2994 2.00000 154 -5.2911 2.00000 155 -4.9085 2.00000 156 -4.8996 2.00000 157 -4.8349 2.00000 158 -4.7290 2.00000 159 -4.6619 2.00000 160 -4.6105 2.00000 161 -4.5729 2.00000 162 -4.4517 2.00000 163 -4.4381 2.00000 164 -4.3264 2.00000 165 -4.2421 2.00000 166 -4.2095 2.00000 167 -4.0701 2.00000 168 -4.0591 2.00000 169 -3.9199 2.00000 170 -3.7542 2.00000 171 -3.6156 2.00000 172 -3.6131 2.00000 173 -3.5657 2.00000 174 -3.5386 2.00000 175 -3.4981 2.00000 176 -3.4902 2.00000 177 -3.4487 2.00000 178 -3.4467 2.00000 179 -3.4249 2.00000 180 -3.4087 2.00000 181 -3.3291 2.00000 182 -3.3069 2.00000 183 -3.2745 2.00000 184 -3.2301 2.00000 185 -3.1988 2.00000 186 -3.1931 2.00000 187 -3.1620 2.00000 188 -3.1600 2.00000 189 -3.1148 2.00000 190 -3.1004 2.00000 191 -3.0369 2.00000 192 -3.0261 2.00000 193 -2.9987 2.00000 194 -2.9762 2.00000 195 -2.9455 2.00000 196 -2.9238 2.00000 197 -2.9093 2.00000 198 -2.8999 2.00000 199 -2.8232 2.00000 200 -2.7890 2.00000 201 -2.7058 2.00000 202 -2.6977 2.00000 203 -2.6267 2.00000 204 -2.6234 2.00000 205 -2.5930 2.00000 206 -2.5915 2.00000 207 -2.5267 2.00000 208 -2.5079 2.00000 209 -2.4637 2.00000 210 -2.4285 2.00000 211 -2.3620 2.00000 212 -2.3504 2.00000 213 -2.3461 2.00000 214 -2.3088 2.00000 215 -2.2924 2.00000 216 -2.2865 2.00000 217 -2.2584 2.00000 218 -2.2283 2.00000 219 -2.0806 2.00000 220 -2.0607 2.00000 221 -2.0513 2.00000 222 -2.0216 2.00000 223 -1.8981 2.00000 224 -1.8262 2.00000 225 -1.8099 2.00000 226 -1.7693 2.00000 227 -1.7640 2.00000 228 -1.6909 2.00000 229 -1.6733 2.00000 230 -1.6547 2.00000 231 -1.6529 2.00000 232 -1.6514 2.00000 233 -1.6291 2.00000 234 -1.6009 2.00000 235 -1.5454 2.00000 236 -1.5320 2.00000 237 -1.5109 2.00000 238 -1.4330 2.00000 239 -1.3962 2.00000 240 -1.3736 2.00000 241 -1.3512 2.00000 242 -1.3387 2.00000 243 -1.2786 2.00000 244 -1.2668 2.00000 245 -1.2258 2.00000 246 -1.1612 2.00000 247 -1.1341 2.00000 248 -1.1182 2.00000 249 -1.0768 2.00000 250 -1.0484 2.00000 251 -1.0468 2.00000 252 -1.0380 2.00000 253 -1.0117 2.00000 254 -1.0105 2.00000 255 -0.9796 2.00000 256 -0.9735 2.00000 257 -0.9572 2.00000 258 -0.9293 2.00000 259 -0.9093 2.00000 260 -0.8987 2.00000 261 -0.8902 2.00000 262 -0.8810 2.00000 263 -0.8748 2.00000 264 -0.8315 2.00000 265 -0.8132 2.00000 266 -0.8028 2.00000 267 -0.7950 2.00000 268 -0.7918 2.00000 269 -0.7722 2.00000 270 -0.7444 2.00000 271 -0.7352 2.00000 272 -0.7262 2.00000 273 -0.7072 2.00000 274 -0.6997 2.00000 275 -0.6438 2.00000 276 -0.5938 2.00000 277 -0.5840 2.00000 278 -0.5452 2.00000 279 -0.5082 2.00000 280 -0.4914 2.00000 281 4.8501 0.00000 282 5.0163 0.00000 283 5.8939 0.00000 284 6.0396 0.00000 285 6.3264 0.00000 286 6.3722 0.00000 287 6.4942 0.00000 288 6.6502 0.00000 289 6.7059 0.00000 290 6.9135 0.00000 291 6.9174 0.00000 292 7.0479 0.00000 293 7.1687 0.00000 294 7.1980 0.00000 295 7.2854 0.00000 296 7.3130 0.00000 297 7.3502 0.00000 298 7.4575 0.00000 299 7.5036 0.00000 300 7.5455 0.00000 301 7.5755 0.00000 302 7.6290 0.00000 303 7.6734 0.00000 304 7.7180 0.00000 305 7.7476 0.00000 306 7.7660 0.00000 307 7.8291 0.00000 308 7.9002 0.00000 309 7.9631 0.00000 310 7.9692 0.00000 311 7.9781 0.00000 312 8.0163 0.00000 313 8.0319 0.00000 314 8.1045 0.00000 315 8.1321 0.00000 316 8.1506 0.00000 317 8.1507 0.00000 318 8.1928 0.00000 319 8.2141 0.00000 320 8.2340 0.00000 321 8.2730 0.00000 322 8.3063 0.00000 323 8.3985 0.00000 324 8.4398 0.00000 325 8.4672 0.00000 326 8.4835 0.00000 327 8.5224 0.00000 328 8.5475 0.00000 329 8.5682 0.00000 330 8.5921 0.00000 331 8.6182 0.00000 332 8.6752 0.00000 333 8.7024 0.00000 334 8.7478 0.00000 335 8.7525 0.00000 336 8.7936 0.00000 337 8.8353 0.00000 338 8.8431 0.00000 339 8.8743 0.00000 340 8.8789 0.00000 341 8.9181 0.00000 342 8.9268 0.00000 343 8.9546 0.00000 344 9.0252 0.00000 345 9.0703 0.00000 346 9.0900 0.00000 347 9.1071 0.00000 348 9.1287 0.00000 349 9.1850 0.00000 350 9.1958 0.00000 351 9.2136 0.00000 352 9.2173 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9727 2.00000 2 -27.9727 2.00000 3 -27.7614 2.00000 4 -27.7613 2.00000 5 -27.6394 2.00000 6 -27.6394 2.00000 7 -27.6324 2.00000 8 -27.6323 2.00000 9 -23.3916 2.00000 10 -23.3841 2.00000 11 -23.3290 2.00000 12 -23.3213 2.00000 13 -23.1746 2.00000 14 -23.1645 2.00000 15 -23.1087 2.00000 16 -23.1049 2.00000 17 -20.5846 2.00000 18 -20.5762 2.00000 19 -20.2284 2.00000 20 -20.2137 2.00000 21 -19.8087 2.00000 22 -19.7970 2.00000 23 -19.7926 2.00000 24 -19.7859 2.00000 25 -19.7156 2.00000 26 -19.7086 2.00000 27 -19.6997 2.00000 28 -19.6886 2.00000 29 -19.6878 2.00000 30 -19.6800 2.00000 31 -19.6432 2.00000 32 -19.6332 2.00000 33 -19.5714 2.00000 34 -19.5649 2.00000 35 -19.4414 2.00000 36 -19.4224 2.00000 37 -19.3301 2.00000 38 -19.3158 2.00000 39 -19.2059 2.00000 40 -19.1805 2.00000 41 -19.1559 2.00000 42 -19.1203 2.00000 43 -19.1142 2.00000 44 -19.1017 2.00000 45 -19.0887 2.00000 46 -19.0856 2.00000 47 -19.0768 2.00000 48 -19.0549 2.00000 49 -19.0271 2.00000 50 -19.0187 2.00000 51 -19.0157 2.00000 52 -19.0022 2.00000 53 -18.9942 2.00000 54 -18.9762 2.00000 55 -18.9114 2.00000 56 -18.8941 2.00000 57 -18.8935 2.00000 58 -18.8796 2.00000 59 -18.8464 2.00000 60 -18.8310 2.00000 61 -18.7909 2.00000 62 -18.7718 2.00000 63 -13.4732 2.00000 64 -13.4720 2.00000 65 -13.0534 2.00000 66 -13.0514 2.00000 67 -12.9789 2.00000 68 -12.9789 2.00000 69 -12.8501 2.00000 70 -12.8476 2.00000 71 -11.4983 2.00000 72 -11.4972 2.00000 73 -11.4762 2.00000 74 -11.4755 2.00000 75 -11.4460 2.00000 76 -11.4459 2.00000 77 -11.2974 2.00000 78 -11.2952 2.00000 79 -11.2699 2.00000 80 -11.2679 2.00000 81 -11.2604 2.00000 82 -11.2602 2.00000 83 -11.2318 2.00000 84 -11.2266 2.00000 85 -11.1866 2.00000 86 -11.1855 2.00000 87 -11.1534 2.00000 88 -11.1506 2.00000 89 -11.1389 2.00000 90 -11.1376 2.00000 91 -11.1361 2.00000 92 -11.1304 2.00000 93 -11.1193 2.00000 94 -11.1192 2.00000 95 -9.4657 2.00000 96 -9.2508 2.00000 97 -9.2014 2.00000 98 -9.1271 2.00000 99 -9.0611 2.00000 100 -8.9235 2.00000 101 -8.8898 2.00000 102 -8.6346 2.00000 103 -8.3592 2.00000 104 -8.3445 2.00000 105 -8.1815 2.00000 106 -8.1510 2.00000 107 -7.8180 2.00000 108 -7.8168 2.00000 109 -7.8062 2.00000 110 -7.7508 2.00000 111 -7.6689 2.00000 112 -7.5788 2.00000 113 -7.5486 2.00000 114 -7.5484 2.00000 115 -7.5435 2.00000 116 -7.4989 2.00000 117 -7.4969 2.00000 118 -7.4896 2.00000 119 -7.4360 2.00000 120 -7.4179 2.00000 121 -7.3619 2.00000 122 -7.3120 2.00000 123 -7.2844 2.00000 124 -7.1700 2.00000 125 -7.0790 2.00000 126 -6.9772 2.00000 127 -6.9755 2.00000 128 -6.8907 2.00000 129 -6.7820 2.00000 130 -6.7496 2.00000 131 -6.5969 2.00000 132 -6.5821 2.00000 133 -6.5722 2.00000 134 -6.5023 2.00000 135 -6.5014 2.00000 136 -6.4641 2.00000 137 -6.4348 2.00000 138 -6.4066 2.00000 139 -6.2746 2.00000 140 -6.2329 2.00000 141 -6.2226 2.00000 142 -6.1960 2.00000 143 -6.1469 2.00000 144 -6.1259 2.00000 145 -6.0369 2.00000 146 -5.9703 2.00000 147 -5.8011 2.00000 148 -5.7856 2.00000 149 -5.4931 2.00000 150 -5.4836 2.00000 151 -5.4236 2.00000 152 -5.3542 2.00000 153 -5.3338 2.00000 154 -5.2420 2.00000 155 -4.9312 2.00000 156 -4.8796 2.00000 157 -4.7856 2.00000 158 -4.7655 2.00000 159 -4.6918 2.00000 160 -4.5919 2.00000 161 -4.5474 2.00000 162 -4.5202 2.00000 163 -4.3936 2.00000 164 -4.3378 2.00000 165 -4.2323 2.00000 166 -4.2282 2.00000 167 -4.0602 2.00000 168 -4.0592 2.00000 169 -3.9224 2.00000 170 -3.7366 2.00000 171 -3.6418 2.00000 172 -3.6257 2.00000 173 -3.5603 2.00000 174 -3.5412 2.00000 175 -3.5127 2.00000 176 -3.4742 2.00000 177 -3.4488 2.00000 178 -3.4458 2.00000 179 -3.4402 2.00000 180 -3.3908 2.00000 181 -3.3267 2.00000 182 -3.3103 2.00000 183 -3.2761 2.00000 184 -3.2536 2.00000 185 -3.2278 2.00000 186 -3.1717 2.00000 187 -3.1541 2.00000 188 -3.1356 2.00000 189 -3.1120 2.00000 190 -3.0943 2.00000 191 -3.0221 2.00000 192 -3.0135 2.00000 193 -3.0118 2.00000 194 -2.9618 2.00000 195 -2.9464 2.00000 196 -2.9298 2.00000 197 -2.9096 2.00000 198 -2.9005 2.00000 199 -2.8094 2.00000 200 -2.7772 2.00000 201 -2.7000 2.00000 202 -2.6487 2.00000 203 -2.6362 2.00000 204 -2.6192 2.00000 205 -2.6106 2.00000 206 -2.6023 2.00000 207 -2.5862 2.00000 208 -2.4814 2.00000 209 -2.4573 2.00000 210 -2.4284 2.00000 211 -2.3950 2.00000 212 -2.3676 2.00000 213 -2.3357 2.00000 214 -2.3046 2.00000 215 -2.2796 2.00000 216 -2.2629 2.00000 217 -2.2536 2.00000 218 -2.2394 2.00000 219 -2.0917 2.00000 220 -2.0718 2.00000 221 -2.0587 2.00000 222 -1.9636 2.00000 223 -1.9490 2.00000 224 -1.8417 2.00000 225 -1.8194 2.00000 226 -1.7670 2.00000 227 -1.7460 2.00000 228 -1.7219 2.00000 229 -1.6584 2.00000 230 -1.6544 2.00000 231 -1.6496 2.00000 232 -1.6271 2.00000 233 -1.6081 2.00000 234 -1.5962 2.00000 235 -1.5686 2.00000 236 -1.5461 2.00000 237 -1.4974 2.00000 238 -1.4242 2.00000 239 -1.4033 2.00000 240 -1.3655 2.00000 241 -1.3546 2.00000 242 -1.3418 2.00000 243 -1.3213 2.00000 244 -1.2674 2.00000 245 -1.2427 2.00000 246 -1.1626 2.00000 247 -1.1191 2.00000 248 -1.0834 2.00000 249 -1.0571 2.00000 250 -1.0556 2.00000 251 -1.0496 2.00000 252 -1.0409 2.00000 253 -1.0265 2.00000 254 -1.0145 2.00000 255 -0.9681 2.00000 256 -0.9648 2.00000 257 -0.9445 2.00000 258 -0.9204 2.00000 259 -0.9190 2.00000 260 -0.8983 2.00000 261 -0.8877 2.00000 262 -0.8861 2.00000 263 -0.8476 2.00000 264 -0.8381 2.00000 265 -0.8314 2.00000 266 -0.8127 2.00000 267 -0.8020 2.00000 268 -0.8010 2.00000 269 -0.7881 2.00000 270 -0.7465 2.00000 271 -0.7290 2.00000 272 -0.7092 2.00000 273 -0.7071 2.00000 274 -0.7048 2.00000 275 -0.6467 2.00000 276 -0.6110 2.00000 277 -0.5808 2.00000 278 -0.5509 2.00000 279 -0.4924 2.00000 280 -0.4873 2.00000 281 5.0089 0.00000 282 5.2521 0.00000 283 5.2559 0.00000 284 6.0511 0.00000 285 6.2728 0.00000 286 6.4246 0.00000 287 6.5938 0.00000 288 6.7060 0.00000 289 6.7326 0.00000 290 6.8190 0.00000 291 7.0311 0.00000 292 7.0817 0.00000 293 7.1725 0.00000 294 7.2303 0.00000 295 7.3049 0.00000 296 7.3758 0.00000 297 7.4573 0.00000 298 7.4652 0.00000 299 7.4820 0.00000 300 7.4863 0.00000 301 7.5546 0.00000 302 7.6675 0.00000 303 7.6745 0.00000 304 7.7601 0.00000 305 7.7806 0.00000 306 7.7920 0.00000 307 7.8267 0.00000 308 7.8717 0.00000 309 7.8891 0.00000 310 7.9334 0.00000 311 7.9608 0.00000 312 7.9833 0.00000 313 8.0240 0.00000 314 8.0773 0.00000 315 8.0999 0.00000 316 8.1836 0.00000 317 8.1988 0.00000 318 8.2150 0.00000 319 8.2278 0.00000 320 8.2527 0.00000 321 8.3012 0.00000 322 8.3268 0.00000 323 8.3565 0.00000 324 8.4299 0.00000 325 8.4370 0.00000 326 8.4739 0.00000 327 8.4949 0.00000 328 8.5321 0.00000 329 8.5803 0.00000 330 8.5947 0.00000 331 8.6101 0.00000 332 8.6520 0.00000 333 8.7072 0.00000 334 8.7077 0.00000 335 8.7459 0.00000 336 8.7886 0.00000 337 8.7967 0.00000 338 8.8011 0.00000 339 8.8059 0.00000 340 8.9318 0.00000 341 8.9400 0.00000 342 8.9534 0.00000 343 8.9673 0.00000 344 8.9851 0.00000 345 9.0489 0.00000 346 9.0646 0.00000 347 9.0718 0.00000 348 9.1260 0.00000 349 9.1819 0.00000 350 9.2036 0.00000 351 9.2636 0.00000 352 9.2758 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9727 2.00000 2 -27.9727 2.00000 3 -27.7614 2.00000 4 -27.7613 2.00000 5 -27.6394 2.00000 6 -27.6394 2.00000 7 -27.6324 2.00000 8 -27.6324 2.00000 9 -23.3929 2.00000 10 -23.3820 2.00000 11 -23.3269 2.00000 12 -23.3229 2.00000 13 -23.1737 2.00000 14 -23.1660 2.00000 15 -23.1100 2.00000 16 -23.1037 2.00000 17 -20.5816 2.00000 18 -20.5789 2.00000 19 -20.2243 2.00000 20 -20.2178 2.00000 21 -19.8258 2.00000 22 -19.8041 2.00000 23 -19.7950 2.00000 24 -19.7642 2.00000 25 -19.7157 2.00000 26 -19.7051 2.00000 27 -19.6973 2.00000 28 -19.6938 2.00000 29 -19.6856 2.00000 30 -19.6673 2.00000 31 -19.6408 2.00000 32 -19.6360 2.00000 33 -19.5711 2.00000 34 -19.5679 2.00000 35 -19.4706 2.00000 36 -19.3893 2.00000 37 -19.3498 2.00000 38 -19.2958 2.00000 39 -19.2023 2.00000 40 -19.1709 2.00000 41 -19.1483 2.00000 42 -19.1327 2.00000 43 -19.1046 2.00000 44 -19.0978 2.00000 45 -19.0958 2.00000 46 -19.0912 2.00000 47 -19.0906 2.00000 48 -19.0505 2.00000 49 -19.0335 2.00000 50 -19.0290 2.00000 51 -19.0079 2.00000 52 -19.0062 2.00000 53 -18.9870 2.00000 54 -18.9752 2.00000 55 -18.9140 2.00000 56 -18.8964 2.00000 57 -18.8947 2.00000 58 -18.8789 2.00000 59 -18.8458 2.00000 60 -18.8297 2.00000 61 -18.7898 2.00000 62 -18.7719 2.00000 63 -13.4766 2.00000 64 -13.4762 2.00000 65 -13.0462 2.00000 66 -13.0444 2.00000 67 -12.9804 2.00000 68 -12.9786 2.00000 69 -12.8499 2.00000 70 -12.8476 2.00000 71 -11.4992 2.00000 72 -11.4983 2.00000 73 -11.4770 2.00000 74 -11.4752 2.00000 75 -11.4518 2.00000 76 -11.4513 2.00000 77 -11.2935 2.00000 78 -11.2909 2.00000 79 -11.2713 2.00000 80 -11.2671 2.00000 81 -11.2606 2.00000 82 -11.2589 2.00000 83 -11.2333 2.00000 84 -11.2281 2.00000 85 -11.1869 2.00000 86 -11.1839 2.00000 87 -11.1532 2.00000 88 -11.1507 2.00000 89 -11.1392 2.00000 90 -11.1384 2.00000 91 -11.1346 2.00000 92 -11.1312 2.00000 93 -11.1192 2.00000 94 -11.1181 2.00000 95 -9.3505 2.00000 96 -9.2838 2.00000 97 -9.1346 2.00000 98 -9.1250 2.00000 99 -9.0174 2.00000 100 -8.9930 2.00000 101 -8.9084 2.00000 102 -8.8294 2.00000 103 -8.3529 2.00000 104 -8.3473 2.00000 105 -8.1745 2.00000 106 -8.1684 2.00000 107 -7.8095 2.00000 108 -7.8084 2.00000 109 -7.8066 2.00000 110 -7.7837 2.00000 111 -7.6362 2.00000 112 -7.6271 2.00000 113 -7.5435 2.00000 114 -7.5382 2.00000 115 -7.5203 2.00000 116 -7.4994 2.00000 117 -7.4941 2.00000 118 -7.4864 2.00000 119 -7.4674 2.00000 120 -7.4099 2.00000 121 -7.3565 2.00000 122 -7.2820 2.00000 123 -7.2629 2.00000 124 -7.1944 2.00000 125 -7.0730 2.00000 126 -6.9897 2.00000 127 -6.8955 2.00000 128 -6.8656 2.00000 129 -6.7566 2.00000 130 -6.7208 2.00000 131 -6.6349 2.00000 132 -6.5869 2.00000 133 -6.5541 2.00000 134 -6.4968 2.00000 135 -6.4956 2.00000 136 -6.4076 2.00000 137 -6.3837 2.00000 138 -6.3716 2.00000 139 -6.3278 2.00000 140 -6.3128 2.00000 141 -6.2875 2.00000 142 -6.1855 2.00000 143 -6.1783 2.00000 144 -6.1508 2.00000 145 -5.9998 2.00000 146 -5.9976 2.00000 147 -5.8158 2.00000 148 -5.7523 2.00000 149 -5.5132 2.00000 150 -5.5058 2.00000 151 -5.4224 2.00000 152 -5.3317 2.00000 153 -5.2632 2.00000 154 -5.2386 2.00000 155 -4.9665 2.00000 156 -4.8831 2.00000 157 -4.8491 2.00000 158 -4.6804 2.00000 159 -4.6767 2.00000 160 -4.6569 2.00000 161 -4.5488 2.00000 162 -4.4696 2.00000 163 -4.3959 2.00000 164 -4.3509 2.00000 165 -4.2141 2.00000 166 -4.2112 2.00000 167 -4.0826 2.00000 168 -4.0387 2.00000 169 -3.8785 2.00000 170 -3.8623 2.00000 171 -3.6505 2.00000 172 -3.5756 2.00000 173 -3.5713 2.00000 174 -3.5668 2.00000 175 -3.5028 2.00000 176 -3.4672 2.00000 177 -3.4553 2.00000 178 -3.4447 2.00000 179 -3.4350 2.00000 180 -3.3925 2.00000 181 -3.2407 2.00000 182 -3.2172 2.00000 183 -3.2161 2.00000 184 -3.2146 2.00000 185 -3.2047 2.00000 186 -3.1925 2.00000 187 -3.1608 2.00000 188 -3.1324 2.00000 189 -3.1092 2.00000 190 -3.0952 2.00000 191 -3.0785 2.00000 192 -3.0268 2.00000 193 -3.0168 2.00000 194 -2.9800 2.00000 195 -2.9532 2.00000 196 -2.9121 2.00000 197 -2.8707 2.00000 198 -2.8658 2.00000 199 -2.8590 2.00000 200 -2.7986 2.00000 201 -2.7242 2.00000 202 -2.6960 2.00000 203 -2.6758 2.00000 204 -2.6726 2.00000 205 -2.6439 2.00000 206 -2.5998 2.00000 207 -2.5820 2.00000 208 -2.5532 2.00000 209 -2.4611 2.00000 210 -2.4350 2.00000 211 -2.4209 2.00000 212 -2.4012 2.00000 213 -2.3257 2.00000 214 -2.2835 2.00000 215 -2.2571 2.00000 216 -2.2555 2.00000 217 -2.2086 2.00000 218 -2.1944 2.00000 219 -2.0902 2.00000 220 -2.0887 2.00000 221 -1.9798 2.00000 222 -1.9408 2.00000 223 -1.8423 2.00000 224 -1.8145 2.00000 225 -1.8144 2.00000 226 -1.7936 2.00000 227 -1.7884 2.00000 228 -1.6934 2.00000 229 -1.6830 2.00000 230 -1.6655 2.00000 231 -1.6527 2.00000 232 -1.6361 2.00000 233 -1.6196 2.00000 234 -1.6100 2.00000 235 -1.6073 2.00000 236 -1.5590 2.00000 237 -1.5159 2.00000 238 -1.4767 2.00000 239 -1.3763 2.00000 240 -1.3697 2.00000 241 -1.3657 2.00000 242 -1.3255 2.00000 243 -1.2575 2.00000 244 -1.2483 2.00000 245 -1.1678 2.00000 246 -1.1615 2.00000 247 -1.1506 2.00000 248 -1.1249 2.00000 249 -1.0946 2.00000 250 -1.0529 2.00000 251 -1.0487 2.00000 252 -1.0395 2.00000 253 -1.0203 2.00000 254 -1.0078 2.00000 255 -0.9991 2.00000 256 -0.9726 2.00000 257 -0.9632 2.00000 258 -0.9383 2.00000 259 -0.9249 2.00000 260 -0.9024 2.00000 261 -0.8987 2.00000 262 -0.8909 2.00000 263 -0.8685 2.00000 264 -0.8415 2.00000 265 -0.8346 2.00000 266 -0.8122 2.00000 267 -0.8042 2.00000 268 -0.7955 2.00000 269 -0.7770 2.00000 270 -0.7726 2.00000 271 -0.7582 2.00000 272 -0.7362 2.00000 273 -0.7227 2.00000 274 -0.6615 2.00000 275 -0.6156 2.00000 276 -0.5926 2.00000 277 -0.5795 2.00000 278 -0.5781 2.00000 279 -0.5035 2.00000 280 -0.4732 2.00000 281 5.0742 0.00000 282 5.2323 0.00000 283 5.9657 0.00000 284 6.0634 0.00000 285 6.0706 0.00000 286 6.1637 0.00000 287 6.6249 0.00000 288 6.6598 0.00000 289 6.7239 0.00000 290 6.8702 0.00000 291 6.9160 0.00000 292 7.0152 0.00000 293 7.0252 0.00000 294 7.0537 0.00000 295 7.2568 0.00000 296 7.2986 0.00000 297 7.3187 0.00000 298 7.4421 0.00000 299 7.4432 0.00000 300 7.5355 0.00000 301 7.5681 0.00000 302 7.5795 0.00000 303 7.6341 0.00000 304 7.7272 0.00000 305 7.7282 0.00000 306 7.7345 0.00000 307 7.8725 0.00000 308 7.8955 0.00000 309 7.9212 0.00000 310 7.9491 0.00000 311 8.0005 0.00000 312 8.0355 0.00000 313 8.0578 0.00000 314 8.0665 0.00000 315 8.0881 0.00000 316 8.1228 0.00000 317 8.1669 0.00000 318 8.2059 0.00000 319 8.2781 0.00000 320 8.2801 0.00000 321 8.3161 0.00000 322 8.3453 0.00000 323 8.4292 0.00000 324 8.4323 0.00000 325 8.5175 0.00000 326 8.5306 0.00000 327 8.5439 0.00000 328 8.5457 0.00000 329 8.5512 0.00000 330 8.6835 0.00000 331 8.6952 0.00000 332 8.7230 0.00000 333 8.7234 0.00000 334 8.7348 0.00000 335 8.8227 0.00000 336 8.8311 0.00000 337 8.8384 0.00000 338 8.8557 0.00000 339 8.9124 0.00000 340 8.9271 0.00000 341 8.9718 0.00000 342 8.9753 0.00000 343 8.9881 0.00000 344 9.0440 0.00000 345 9.0691 0.00000 346 9.1212 0.00000 347 9.1218 0.00000 348 9.1296 0.00000 349 9.1508 0.00000 350 9.1734 0.00000 351 9.2584 0.00000 352 9.2834 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9727 2.00000 2 -27.9727 2.00000 3 -27.7614 2.00000 4 -27.7613 2.00000 5 -27.6394 2.00000 6 -27.6394 2.00000 7 -27.6324 2.00000 8 -27.6324 2.00000 9 -23.3921 2.00000 10 -23.3829 2.00000 11 -23.3279 2.00000 12 -23.3220 2.00000 13 -23.1744 2.00000 14 -23.1654 2.00000 15 -23.1095 2.00000 16 -23.1044 2.00000 17 -20.5819 2.00000 18 -20.5790 2.00000 19 -20.2244 2.00000 20 -20.2180 2.00000 21 -19.8315 2.00000 22 -19.7997 2.00000 23 -19.7877 2.00000 24 -19.7660 2.00000 25 -19.7265 2.00000 26 -19.6997 2.00000 27 -19.6990 2.00000 28 -19.6929 2.00000 29 -19.6834 2.00000 30 -19.6712 2.00000 31 -19.6382 2.00000 32 -19.6371 2.00000 33 -19.5694 2.00000 34 -19.5692 2.00000 35 -19.4697 2.00000 36 -19.3908 2.00000 37 -19.3501 2.00000 38 -19.2932 2.00000 39 -19.2022 2.00000 40 -19.1764 2.00000 41 -19.1514 2.00000 42 -19.1275 2.00000 43 -19.1021 2.00000 44 -19.0998 2.00000 45 -19.0991 2.00000 46 -19.0914 2.00000 47 -19.0855 2.00000 48 -19.0506 2.00000 49 -19.0371 2.00000 50 -19.0253 2.00000 51 -19.0115 2.00000 52 -19.0019 2.00000 53 -18.9897 2.00000 54 -18.9747 2.00000 55 -18.9150 2.00000 56 -18.8949 2.00000 57 -18.8923 2.00000 58 -18.8813 2.00000 59 -18.8462 2.00000 60 -18.8302 2.00000 61 -18.7901 2.00000 62 -18.7718 2.00000 63 -13.4765 2.00000 64 -13.4763 2.00000 65 -13.0459 2.00000 66 -13.0447 2.00000 67 -12.9798 2.00000 68 -12.9792 2.00000 69 -12.8488 2.00000 70 -12.8485 2.00000 71 -11.4991 2.00000 72 -11.4987 2.00000 73 -11.4766 2.00000 74 -11.4756 2.00000 75 -11.4517 2.00000 76 -11.4513 2.00000 77 -11.2922 2.00000 78 -11.2922 2.00000 79 -11.2707 2.00000 80 -11.2698 2.00000 81 -11.2592 2.00000 82 -11.2587 2.00000 83 -11.2309 2.00000 84 -11.2309 2.00000 85 -11.1854 2.00000 86 -11.1852 2.00000 87 -11.1522 2.00000 88 -11.1520 2.00000 89 -11.1390 2.00000 90 -11.1387 2.00000 91 -11.1330 2.00000 92 -11.1328 2.00000 93 -11.1187 2.00000 94 -11.1185 2.00000 95 -9.3558 2.00000 96 -9.2688 2.00000 97 -9.1394 2.00000 98 -9.1170 2.00000 99 -9.0210 2.00000 100 -8.9981 2.00000 101 -8.9230 2.00000 102 -8.8189 2.00000 103 -8.3530 2.00000 104 -8.3479 2.00000 105 -8.1745 2.00000 106 -8.1664 2.00000 107 -7.8134 2.00000 108 -7.8106 2.00000 109 -7.8066 2.00000 110 -7.7710 2.00000 111 -7.6488 2.00000 112 -7.6318 2.00000 113 -7.5495 2.00000 114 -7.5324 2.00000 115 -7.5274 2.00000 116 -7.4943 2.00000 117 -7.4851 2.00000 118 -7.4843 2.00000 119 -7.4428 2.00000 120 -7.4207 2.00000 121 -7.3575 2.00000 122 -7.2823 2.00000 123 -7.2756 2.00000 124 -7.1622 2.00000 125 -7.1356 2.00000 126 -6.9794 2.00000 127 -6.8970 2.00000 128 -6.8676 2.00000 129 -6.7063 2.00000 130 -6.6919 2.00000 131 -6.6653 2.00000 132 -6.6365 2.00000 133 -6.5169 2.00000 134 -6.5139 2.00000 135 -6.5056 2.00000 136 -6.4195 2.00000 137 -6.3777 2.00000 138 -6.3553 2.00000 139 -6.3404 2.00000 140 -6.3147 2.00000 141 -6.2427 2.00000 142 -6.1852 2.00000 143 -6.1840 2.00000 144 -6.1782 2.00000 145 -6.0125 2.00000 146 -5.9813 2.00000 147 -5.7995 2.00000 148 -5.7695 2.00000 149 -5.5064 2.00000 150 -5.4882 2.00000 151 -5.4247 2.00000 152 -5.3311 2.00000 153 -5.2780 2.00000 154 -5.2529 2.00000 155 -4.9325 2.00000 156 -4.9292 2.00000 157 -4.8137 2.00000 158 -4.7173 2.00000 159 -4.6794 2.00000 160 -4.6189 2.00000 161 -4.5430 2.00000 162 -4.4587 2.00000 163 -4.4286 2.00000 164 -4.3521 2.00000 165 -4.2236 2.00000 166 -4.2120 2.00000 167 -4.0836 2.00000 168 -4.0408 2.00000 169 -3.8679 2.00000 170 -3.8629 2.00000 171 -3.6543 2.00000 172 -3.5973 2.00000 173 -3.5941 2.00000 174 -3.5155 2.00000 175 -3.4919 2.00000 176 -3.4918 2.00000 177 -3.4552 2.00000 178 -3.4385 2.00000 179 -3.4318 2.00000 180 -3.3961 2.00000 181 -3.2665 2.00000 182 -3.2123 2.00000 183 -3.2063 2.00000 184 -3.1987 2.00000 185 -3.1739 2.00000 186 -3.1710 2.00000 187 -3.1660 2.00000 188 -3.1292 2.00000 189 -3.1180 2.00000 190 -3.1123 2.00000 191 -3.0965 2.00000 192 -3.0470 2.00000 193 -3.0413 2.00000 194 -2.9381 2.00000 195 -2.9259 2.00000 196 -2.9218 2.00000 197 -2.8844 2.00000 198 -2.8355 2.00000 199 -2.8183 2.00000 200 -2.8035 2.00000 201 -2.7281 2.00000 202 -2.7269 2.00000 203 -2.6964 2.00000 204 -2.6848 2.00000 205 -2.6281 2.00000 206 -2.6266 2.00000 207 -2.5861 2.00000 208 -2.5777 2.00000 209 -2.4417 2.00000 210 -2.4267 2.00000 211 -2.3784 2.00000 212 -2.3775 2.00000 213 -2.3210 2.00000 214 -2.3129 2.00000 215 -2.2663 2.00000 216 -2.2392 2.00000 217 -2.2201 2.00000 218 -2.2187 2.00000 219 -2.0913 2.00000 220 -2.0882 2.00000 221 -1.9811 2.00000 222 -1.9377 2.00000 223 -1.8361 2.00000 224 -1.8303 2.00000 225 -1.8187 2.00000 226 -1.8097 2.00000 227 -1.7790 2.00000 228 -1.7097 2.00000 229 -1.6785 2.00000 230 -1.6550 2.00000 231 -1.6483 2.00000 232 -1.6368 2.00000 233 -1.6170 2.00000 234 -1.6146 2.00000 235 -1.5840 2.00000 236 -1.5330 2.00000 237 -1.5157 2.00000 238 -1.5134 2.00000 239 -1.3860 2.00000 240 -1.3642 2.00000 241 -1.3462 2.00000 242 -1.3424 2.00000 243 -1.2646 2.00000 244 -1.2538 2.00000 245 -1.1998 2.00000 246 -1.1676 2.00000 247 -1.1273 2.00000 248 -1.0928 2.00000 249 -1.0749 2.00000 250 -1.0727 2.00000 251 -1.0658 2.00000 252 -1.0374 2.00000 253 -1.0242 2.00000 254 -1.0013 2.00000 255 -0.9864 2.00000 256 -0.9759 2.00000 257 -0.9647 2.00000 258 -0.9281 2.00000 259 -0.9273 2.00000 260 -0.8926 2.00000 261 -0.8850 2.00000 262 -0.8811 2.00000 263 -0.8670 2.00000 264 -0.8530 2.00000 265 -0.8287 2.00000 266 -0.8268 2.00000 267 -0.8070 2.00000 268 -0.7941 2.00000 269 -0.7918 2.00000 270 -0.7559 2.00000 271 -0.7478 2.00000 272 -0.7395 2.00000 273 -0.7123 2.00000 274 -0.7055 2.00000 275 -0.6413 2.00000 276 -0.5908 2.00000 277 -0.5795 2.00000 278 -0.5392 2.00000 279 -0.5013 2.00000 280 -0.4910 2.00000 281 5.2077 0.00000 282 5.4096 0.00000 283 5.6568 0.00000 284 5.7019 0.00000 285 6.2876 0.00000 286 6.3458 0.00000 287 6.4250 0.00000 288 6.5079 0.00000 289 6.7630 0.00000 290 6.8345 0.00000 291 6.9198 0.00000 292 7.1015 0.00000 293 7.1326 0.00000 294 7.2456 0.00000 295 7.2707 0.00000 296 7.2891 0.00000 297 7.3142 0.00000 298 7.4084 0.00000 299 7.4734 0.00000 300 7.5352 0.00000 301 7.5444 0.00000 302 7.5603 0.00000 303 7.6655 0.00000 304 7.7525 0.00000 305 7.7841 0.00000 306 7.8119 0.00000 307 7.8479 0.00000 308 7.9195 0.00000 309 7.9408 0.00000 310 7.9611 0.00000 311 8.0116 0.00000 312 8.0266 0.00000 313 8.0352 0.00000 314 8.0747 0.00000 315 8.1046 0.00000 316 8.1241 0.00000 317 8.1549 0.00000 318 8.1921 0.00000 319 8.2132 0.00000 320 8.2398 0.00000 321 8.2914 0.00000 322 8.3085 0.00000 323 8.3637 0.00000 324 8.4556 0.00000 325 8.4621 0.00000 326 8.4803 0.00000 327 8.5114 0.00000 328 8.5386 0.00000 329 8.5996 0.00000 330 8.6058 0.00000 331 8.6998 0.00000 332 8.7170 0.00000 333 8.7334 0.00000 334 8.7583 0.00000 335 8.7841 0.00000 336 8.8145 0.00000 337 8.8240 0.00000 338 8.8820 0.00000 339 8.8852 0.00000 340 8.9166 0.00000 341 8.9701 0.00000 342 8.9837 0.00000 343 9.0519 0.00000 344 9.0617 0.00000 345 9.0843 0.00000 346 9.1080 0.00000 347 9.1452 0.00000 348 9.1478 0.00000 349 9.1851 0.00000 350 9.2071 0.00000 351 9.2615 0.00000 352 9.2897 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9727 2.00000 2 -27.9727 2.00000 3 -27.7614 2.00000 4 -27.7613 2.00000 5 -27.6394 2.00000 6 -27.6394 2.00000 7 -27.6324 2.00000 8 -27.6324 2.00000 9 -23.3912 2.00000 10 -23.3837 2.00000 11 -23.3289 2.00000 12 -23.3211 2.00000 13 -23.1750 2.00000 14 -23.1648 2.00000 15 -23.1089 2.00000 16 -23.1050 2.00000 17 -20.5819 2.00000 18 -20.5789 2.00000 19 -20.2243 2.00000 20 -20.2180 2.00000 21 -19.8347 2.00000 22 -19.7973 2.00000 23 -19.7791 2.00000 24 -19.7670 2.00000 25 -19.7377 2.00000 26 -19.7023 2.00000 27 -19.7000 2.00000 28 -19.6879 2.00000 29 -19.6815 2.00000 30 -19.6714 2.00000 31 -19.6395 2.00000 32 -19.6341 2.00000 33 -19.5698 2.00000 34 -19.5684 2.00000 35 -19.4700 2.00000 36 -19.3925 2.00000 37 -19.3512 2.00000 38 -19.2898 2.00000 39 -19.2020 2.00000 40 -19.1804 2.00000 41 -19.1564 2.00000 42 -19.1219 2.00000 43 -19.1016 2.00000 44 -19.0975 2.00000 45 -19.0941 2.00000 46 -19.0909 2.00000 47 -19.0904 2.00000 48 -19.0550 2.00000 49 -19.0342 2.00000 50 -19.0216 2.00000 51 -19.0104 2.00000 52 -19.0082 2.00000 53 -18.9826 2.00000 54 -18.9811 2.00000 55 -18.9162 2.00000 56 -18.8945 2.00000 57 -18.8896 2.00000 58 -18.8828 2.00000 59 -18.8458 2.00000 60 -18.8306 2.00000 61 -18.7903 2.00000 62 -18.7716 2.00000 63 -13.4769 2.00000 64 -13.4759 2.00000 65 -13.0456 2.00000 66 -13.0450 2.00000 67 -12.9796 2.00000 68 -12.9793 2.00000 69 -12.8500 2.00000 70 -12.8472 2.00000 71 -11.4990 2.00000 72 -11.4989 2.00000 73 -11.4780 2.00000 74 -11.4743 2.00000 75 -11.4516 2.00000 76 -11.4515 2.00000 77 -11.2934 2.00000 78 -11.2909 2.00000 79 -11.2706 2.00000 80 -11.2684 2.00000 81 -11.2602 2.00000 82 -11.2599 2.00000 83 -11.2339 2.00000 84 -11.2274 2.00000 85 -11.1863 2.00000 86 -11.1852 2.00000 87 -11.1535 2.00000 88 -11.1503 2.00000 89 -11.1404 2.00000 90 -11.1375 2.00000 91 -11.1351 2.00000 92 -11.1306 2.00000 93 -11.1192 2.00000 94 -11.1179 2.00000 95 -9.3594 2.00000 96 -9.2569 2.00000 97 -9.1190 2.00000 98 -9.1140 2.00000 99 -9.0525 2.00000 100 -9.0107 2.00000 101 -8.9150 2.00000 102 -8.8130 2.00000 103 -8.3543 2.00000 104 -8.3492 2.00000 105 -8.1743 2.00000 106 -8.1645 2.00000 107 -7.8147 2.00000 108 -7.8132 2.00000 109 -7.8032 2.00000 110 -7.7544 2.00000 111 -7.6584 2.00000 112 -7.6361 2.00000 113 -7.5514 2.00000 114 -7.5403 2.00000 115 -7.5363 2.00000 116 -7.5062 2.00000 117 -7.4814 2.00000 118 -7.4661 2.00000 119 -7.4238 2.00000 120 -7.4093 2.00000 121 -7.3771 2.00000 122 -7.2966 2.00000 123 -7.2772 2.00000 124 -7.2011 2.00000 125 -7.0920 2.00000 126 -6.9724 2.00000 127 -6.8591 2.00000 128 -6.8477 2.00000 129 -6.7425 2.00000 130 -6.7399 2.00000 131 -6.6872 2.00000 132 -6.5681 2.00000 133 -6.5654 2.00000 134 -6.5320 2.00000 135 -6.4774 2.00000 136 -6.4171 2.00000 137 -6.3828 2.00000 138 -6.3365 2.00000 139 -6.3327 2.00000 140 -6.3093 2.00000 141 -6.2313 2.00000 142 -6.2308 2.00000 143 -6.1855 2.00000 144 -6.1526 2.00000 145 -6.0312 2.00000 146 -5.9583 2.00000 147 -5.7875 2.00000 148 -5.7869 2.00000 149 -5.5032 2.00000 150 -5.4666 2.00000 151 -5.4260 2.00000 152 -5.3316 2.00000 153 -5.3221 2.00000 154 -5.2243 2.00000 155 -4.9591 2.00000 156 -4.9116 2.00000 157 -4.7816 2.00000 158 -4.7804 2.00000 159 -4.6579 2.00000 160 -4.5926 2.00000 161 -4.5337 2.00000 162 -4.4766 2.00000 163 -4.4334 2.00000 164 -4.3663 2.00000 165 -4.2303 2.00000 166 -4.2040 2.00000 167 -4.0959 2.00000 168 -4.0328 2.00000 169 -3.8617 2.00000 170 -3.8577 2.00000 171 -3.6574 2.00000 172 -3.6441 2.00000 173 -3.5399 2.00000 174 -3.5189 2.00000 175 -3.4870 2.00000 176 -3.4850 2.00000 177 -3.4628 2.00000 178 -3.4471 2.00000 179 -3.4374 2.00000 180 -3.4050 2.00000 181 -3.2308 2.00000 182 -3.2229 2.00000 183 -3.2149 2.00000 184 -3.2000 2.00000 185 -3.1939 2.00000 186 -3.1595 2.00000 187 -3.1292 2.00000 188 -3.1077 2.00000 189 -3.1041 2.00000 190 -3.0943 2.00000 191 -3.0822 2.00000 192 -3.0499 2.00000 193 -3.0455 2.00000 194 -3.0051 2.00000 195 -2.9772 2.00000 196 -2.9137 2.00000 197 -2.8786 2.00000 198 -2.8462 2.00000 199 -2.8048 2.00000 200 -2.7849 2.00000 201 -2.7189 2.00000 202 -2.7123 2.00000 203 -2.6952 2.00000 204 -2.6643 2.00000 205 -2.6620 2.00000 206 -2.5995 2.00000 207 -2.5731 2.00000 208 -2.5711 2.00000 209 -2.4766 2.00000 210 -2.4395 2.00000 211 -2.3850 2.00000 212 -2.3773 2.00000 213 -2.3413 2.00000 214 -2.2898 2.00000 215 -2.2518 2.00000 216 -2.2434 2.00000 217 -2.2300 2.00000 218 -2.2129 2.00000 219 -2.0943 2.00000 220 -2.0864 2.00000 221 -1.9884 2.00000 222 -1.9423 2.00000 223 -1.8486 2.00000 224 -1.8274 2.00000 225 -1.8249 2.00000 226 -1.8164 2.00000 227 -1.7743 2.00000 228 -1.7128 2.00000 229 -1.6757 2.00000 230 -1.6549 2.00000 231 -1.6396 2.00000 232 -1.6312 2.00000 233 -1.6161 2.00000 234 -1.6115 2.00000 235 -1.5646 2.00000 236 -1.5538 2.00000 237 -1.5091 2.00000 238 -1.5029 2.00000 239 -1.3935 2.00000 240 -1.3640 2.00000 241 -1.3608 2.00000 242 -1.3419 2.00000 243 -1.2870 2.00000 244 -1.2756 2.00000 245 -1.1882 2.00000 246 -1.1632 2.00000 247 -1.1009 2.00000 248 -1.0996 2.00000 249 -1.0613 2.00000 250 -1.0607 2.00000 251 -1.0568 2.00000 252 -1.0455 2.00000 253 -1.0281 2.00000 254 -1.0035 2.00000 255 -0.9855 2.00000 256 -0.9853 2.00000 257 -0.9418 2.00000 258 -0.9238 2.00000 259 -0.9214 2.00000 260 -0.9074 2.00000 261 -0.8913 2.00000 262 -0.8846 2.00000 263 -0.8447 2.00000 264 -0.8375 2.00000 265 -0.8347 2.00000 266 -0.8293 2.00000 267 -0.8194 2.00000 268 -0.8155 2.00000 269 -0.7920 2.00000 270 -0.7572 2.00000 271 -0.7484 2.00000 272 -0.7460 2.00000 273 -0.7068 2.00000 274 -0.6941 2.00000 275 -0.6564 2.00000 276 -0.6079 2.00000 277 -0.5725 2.00000 278 -0.5399 2.00000 279 -0.4911 2.00000 280 -0.4859 2.00000 281 5.2916 0.00000 282 5.4417 0.00000 283 5.7184 0.00000 284 5.8330 0.00000 285 5.8785 0.00000 286 6.1576 0.00000 287 6.4559 0.00000 288 6.5979 0.00000 289 6.6308 0.00000 290 6.8162 0.00000 291 7.0886 0.00000 292 7.1081 0.00000 293 7.1933 0.00000 294 7.2627 0.00000 295 7.2631 0.00000 296 7.2744 0.00000 297 7.3712 0.00000 298 7.4386 0.00000 299 7.4529 0.00000 300 7.5092 0.00000 301 7.5881 0.00000 302 7.7242 0.00000 303 7.7346 0.00000 304 7.7780 0.00000 305 7.7975 0.00000 306 7.8283 0.00000 307 7.8737 0.00000 308 7.8823 0.00000 309 7.9072 0.00000 310 7.9627 0.00000 311 8.0004 0.00000 312 8.0390 0.00000 313 8.0746 0.00000 314 8.0800 0.00000 315 8.1036 0.00000 316 8.1368 0.00000 317 8.1672 0.00000 318 8.1761 0.00000 319 8.1996 0.00000 320 8.2591 0.00000 321 8.2611 0.00000 322 8.2799 0.00000 323 8.2900 0.00000 324 8.3021 0.00000 325 8.4491 0.00000 326 8.4950 0.00000 327 8.5277 0.00000 328 8.5749 0.00000 329 8.6128 0.00000 330 8.6369 0.00000 331 8.6816 0.00000 332 8.6858 0.00000 333 8.6910 0.00000 334 8.7440 0.00000 335 8.7521 0.00000 336 8.7702 0.00000 337 8.7846 0.00000 338 8.7939 0.00000 339 8.8617 0.00000 340 8.9513 0.00000 341 8.9662 0.00000 342 9.0264 0.00000 343 9.0752 0.00000 344 9.1169 0.00000 345 9.1193 0.00000 346 9.1200 0.00000 347 9.1263 0.00000 348 9.1794 0.00000 349 9.1964 0.00000 350 9.2390 0.00000 351 9.2648 0.00000 352 9.3341 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.155 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.155 -2.163 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.722 0.000 -0.000 -16.476 0.000 -0.000 -0.000 -0.001 0.000 -16.725 0.002 0.000 -16.479 0.002 -0.002 -0.003 -0.000 0.002 -16.724 -0.000 0.002 -16.478 0.000 0.000 -16.476 0.000 -0.000 -16.227 0.000 -0.000 -0.000 -0.001 0.000 -16.479 0.002 0.000 -16.230 0.002 -0.002 -0.003 -0.000 0.002 -16.478 -0.000 0.002 -16.229 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.048 0.000 0.011 0.049 0.000 0.000 0.001 -0.001 0.000 -0.006 0.226 0.000 0.067 0.067 0.000 -0.059 -0.041 0.000 0.000 0.002 0.001 -0.001 0.000 0.000 3.398 0.000 0.000 -1.370 0.000 0.000 0.043 0.009 0.000 0.000 0.000 -0.011 0.067 0.000 3.315 0.051 0.000 -1.319 -0.035 0.000 0.000 0.030 -0.009 -0.009 -0.048 0.067 0.000 0.051 3.300 0.000 -0.035 -1.291 0.000 0.000 -0.027 -0.016 0.002 0.000 0.000 -1.370 0.000 0.000 1.354 0.000 0.000 -0.033 -0.008 0.000 0.000 0.000 0.011 -0.059 0.000 -1.319 -0.035 0.000 1.333 0.019 0.000 0.000 -0.025 0.012 0.008 0.049 -0.041 0.000 -0.035 -1.291 0.000 0.019 1.293 0.000 0.000 0.021 0.015 0.002 0.000 0.000 0.043 0.000 0.000 -0.033 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.030 -0.027 0.000 -0.025 0.021 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.009 -0.016 0.000 0.012 0.015 0.000 0.000 0.002 0.003 -0.000 0.000 -0.001 0.000 -0.009 0.002 0.000 0.008 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2967952 Edisp (eV): -12.33645 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1149.74882 1149.74882 1149.74882 Ewald -5194.32948 -7848.73994 -7896.99382 0.00000 -0.00000 340.67071 Hartree 5843.86533 4093.15679 4164.17973 -0.00002 0.00000 305.14165 E(xc) -2508.52248 -2513.98138 -2513.54636 0.00016 0.00001 0.62693 Local -8867.72118 -4679.38519 -4665.59427 0.00181 0.00001 -662.61167 n-local -687.62483 -693.97731 -696.73335 -0.01340 -0.00068 -1.21713 augment 154.23995 167.42064 163.94550 -0.00049 0.00023 1.96735 Kinetic 10123.34506 10339.54205 10308.93819 0.06123 0.00532 15.13788 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.06028 -13.35145 -13.93163 -0.00000 0.00000 0.34154 ------------------------------------------------------------------------------------- Total -0.05909 0.43304 0.01279 0.00000 0.00000 0.05726 in kB -0.06303 0.46197 0.01365 0.00000 0.00000 0.06109 external pressure = 0.14 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1501.83 direct lattice vectors reciprocal lattice vectors 19.494069225 0.000000000 -0.085629180 0.051317770 -0.061165026 0.004579766 9.747034613 8.174606157 -0.042814590 0.000000000 0.122330052 0.000000000 -0.841392520 0.000000000 9.428076863 0.000466086 0.000000000 0.106107765 length of vectors 19.494257291 12.721269695 9.465546720 0.079972797 0.122330052 0.106108788 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.140E+03 0.390E-05 0.564E+02 0.139E+03 -.939E-11 -.567E+02 0.115E+01 0.136E-19 0.316E+00 0.338E-02 0.685E-06 -.303E-02 0.140E+03 -.390E-05 -.564E+02 -.139E+03 0.938E-11 0.567E+02 -.115E+01 -.136E-19 -.316E+00 -.338E-02 -.685E-06 0.303E-02 -.146E+03 0.773E-07 0.710E+02 0.145E+03 0.107E-10 -.709E+02 0.106E+01 0.000E+00 -.916E-01 -.137E-01 -.762E-06 -.220E-02 0.146E+03 -.773E-07 -.710E+02 -.145E+03 -.106E-10 0.709E+02 -.106E+01 0.000E+00 0.916E-01 0.137E-01 0.762E-06 0.220E-02 -.335E+02 -.774E+02 -.703E+02 0.329E+02 0.767E+02 0.705E+02 0.549E+00 0.657E+00 -.154E+00 -.234E-02 -.508E-02 0.546E-02 0.335E+02 -.774E+02 0.703E+02 -.329E+02 0.767E+02 -.705E+02 -.549E+00 0.657E+00 0.154E+00 0.234E-02 -.508E-02 -.546E-02 0.335E+02 0.774E+02 0.703E+02 -.329E+02 -.767E+02 -.705E+02 -.549E+00 -.657E+00 0.154E+00 0.234E-02 0.508E-02 -.546E-02 -.335E+02 0.774E+02 -.703E+02 0.329E+02 -.767E+02 0.705E+02 0.549E+00 -.657E+00 -.154E+00 -.234E-02 0.508E-02 0.546E-02 -.147E-12 -.391E-13 -.281E-11 0.211E-13 -.191E-13 -.238E-13 -.124E-23 0.000E+00 0.000E+00 -.738E-12 0.907E-13 -.241E-12 -.136E-13 0.140E-12 0.117E-13 0.249E-13 0.622E-14 0.240E-14 0.207E-24 0.000E+00 0.165E-23 -.643E-12 0.179E-12 0.803E-13 -.555E-13 -.326E-13 -.232E-13 -.295E-13 0.272E-13 -.125E-13 0.171E-23 0.000E+00 0.000E+00 0.430E-12 -.484E-12 0.274E-12 -.664E-12 -.336E-12 0.208E-11 0.278E-14 0.118E-13 0.402E-14 0.237E-23 0.000E+00 -.258E-25 0.719E-12 0.138E-12 -.618E-12 0.256E+01 0.170E+01 -.174E+01 -.253E+01 -.148E+01 0.141E+01 -.737E-02 -.121E+00 0.372E+00 -.285E-03 -.218E-02 -.147E-02 -.256E+01 0.170E+01 0.174E+01 0.253E+01 -.148E+01 -.141E+01 0.737E-02 -.121E+00 -.372E+00 0.284E-03 -.218E-02 0.147E-02 -.256E+01 -.170E+01 0.174E+01 0.253E+01 0.148E+01 -.141E+01 0.737E-02 0.121E+00 -.372E+00 0.285E-03 0.218E-02 0.147E-02 0.256E+01 -.170E+01 -.174E+01 -.253E+01 0.148E+01 0.141E+01 -.737E-02 0.121E+00 0.372E+00 -.284E-03 0.218E-02 -.147E-02 -.512E+02 0.253E+01 -.312E+01 0.500E+02 -.419E+01 0.270E+01 0.130E+01 0.168E+01 0.378E+00 -.380E-02 -.522E-02 -.491E-04 0.512E+02 0.253E+01 0.312E+01 -.500E+02 -.419E+01 -.270E+01 -.130E+01 0.168E+01 -.378E+00 0.380E-02 -.522E-02 0.490E-04 0.512E+02 -.253E+01 0.312E+01 -.500E+02 0.419E+01 -.270E+01 -.130E+01 -.168E+01 -.378E+00 0.380E-02 0.522E-02 0.491E-04 -.512E+02 -.253E+01 -.312E+01 0.500E+02 0.419E+01 0.270E+01 0.130E+01 -.168E+01 0.378E+00 -.380E-02 0.522E-02 -.490E-04 0.550E+02 -.138E+01 0.330E+01 -.574E+02 0.262E+01 -.268E+01 0.221E+01 -.134E+01 -.828E+00 0.614E-02 -.314E-02 0.359E-02 -.550E+02 -.138E+01 -.330E+01 0.574E+02 0.262E+01 0.268E+01 -.221E+01 -.134E+01 0.828E+00 -.614E-02 -.314E-02 -.359E-02 -.550E+02 0.138E+01 -.330E+01 0.574E+02 -.262E+01 0.268E+01 -.221E+01 0.134E+01 0.828E+00 -.614E-02 0.314E-02 -.359E-02 0.550E+02 0.138E+01 0.330E+01 -.574E+02 -.262E+01 -.268E+01 0.221E+01 0.134E+01 -.828E+00 0.614E-02 0.314E-02 0.359E-02 -.444E+00 -.241E-05 -.521E+02 0.151E+00 0.637E-11 0.523E+02 0.362E+00 0.000E+00 -.165E+00 -.746E-02 -.453E-06 -.417E-02 0.444E+00 0.241E-05 0.521E+02 -.151E+00 -.639E-11 -.523E+02 -.362E+00 0.000E+00 0.165E+00 0.746E-02 0.453E-06 0.417E-02 0.571E+01 0.180E-05 0.655E+02 -.582E+01 0.119E-10 -.659E+02 0.143E+00 0.000E+00 0.460E+00 -.833E-02 -.315E-06 0.297E-02 -.571E+01 -.180E-05 -.655E+02 0.582E+01 -.118E-10 0.659E+02 -.143E+00 0.000E+00 -.460E+00 0.833E-02 0.315E-06 -.297E-02 0.106E+02 -.774E+02 0.373E+02 -.108E+02 0.776E+02 -.377E+02 0.302E+00 -.158E+00 0.286E+00 0.695E-03 -.288E-02 -.236E-02 -.106E+02 -.774E+02 -.373E+02 0.108E+02 0.776E+02 0.377E+02 -.302E+00 -.158E+00 -.286E+00 -.695E-03 -.288E-02 0.236E-02 -.106E+02 0.774E+02 -.373E+02 0.108E+02 -.776E+02 0.377E+02 -.302E+00 0.158E+00 -.286E+00 -.695E-03 0.288E-02 0.236E-02 0.106E+02 0.774E+02 0.373E+02 -.108E+02 -.776E+02 -.377E+02 0.302E+00 0.158E+00 0.286E+00 0.695E-03 0.288E-02 -.236E-02 0.155E+02 -.199E+03 0.115E+03 -.260E+02 0.233E+03 -.138E+03 0.106E+02 -.341E+02 0.225E+02 -.518E-02 -.351E-02 0.357E-03 -.155E+02 -.199E+03 -.115E+03 0.260E+02 0.233E+03 0.138E+03 -.106E+02 -.341E+02 -.225E+02 0.518E-02 -.351E-02 -.357E-03 -.155E+02 0.199E+03 -.115E+03 0.260E+02 -.233E+03 0.138E+03 -.106E+02 0.341E+02 -.225E+02 0.518E-02 0.351E-02 -.357E-03 0.155E+02 0.199E+03 0.115E+03 -.260E+02 -.233E+03 -.138E+03 0.106E+02 0.341E+02 0.225E+02 -.518E-02 0.351E-02 0.357E-03 0.135E+02 0.211E+03 0.117E+03 -.225E+02 -.246E+03 -.142E+03 0.905E+01 0.350E+02 0.246E+02 -.397E-02 -.602E-02 -.715E-05 -.135E+02 0.211E+03 -.117E+03 0.225E+02 -.246E+03 0.142E+03 -.905E+01 0.350E+02 -.246E+02 0.397E-02 -.602E-02 0.709E-05 -.135E+02 -.211E+03 -.117E+03 0.225E+02 0.246E+03 0.142E+03 -.905E+01 -.350E+02 -.246E+02 0.397E-02 0.602E-02 0.715E-05 0.135E+02 -.211E+03 0.117E+03 -.225E+02 0.246E+03 -.142E+03 0.905E+01 -.350E+02 0.246E+02 -.397E-02 0.602E-02 -.709E-05 0.326E+02 0.299E+02 -.223E+03 -.456E+02 -.339E+02 0.264E+03 0.130E+02 0.396E+01 -.400E+02 -.154E-02 -.833E-02 0.262E-02 -.326E+02 0.299E+02 0.223E+03 0.456E+02 -.339E+02 -.264E+03 -.130E+02 0.396E+01 0.400E+02 0.154E-02 -.833E-02 -.262E-02 -.326E+02 -.299E+02 0.223E+03 0.456E+02 0.339E+02 -.264E+03 -.130E+02 -.396E+01 0.400E+02 0.154E-02 0.833E-02 -.262E-02 0.326E+02 -.299E+02 -.223E+03 -.456E+02 0.339E+02 0.264E+03 0.130E+02 -.396E+01 -.400E+02 -.154E-02 0.833E-02 0.262E-02 -.104E+02 -.202E+03 0.913E+02 0.292E+01 0.238E+03 -.108E+03 0.748E+01 -.359E+02 0.163E+02 -.779E-03 -.624E-02 -.154E-02 0.104E+02 -.202E+03 -.913E+02 -.292E+01 0.238E+03 0.108E+03 -.748E+01 -.359E+02 -.163E+02 0.779E-03 -.624E-02 0.154E-02 0.104E+02 0.202E+03 -.913E+02 -.292E+01 -.238E+03 0.108E+03 -.748E+01 0.359E+02 -.163E+02 0.779E-03 0.624E-02 0.154E-02 -.104E+02 0.202E+03 0.913E+02 0.292E+01 -.238E+03 -.108E+03 0.748E+01 0.359E+02 0.163E+02 -.779E-03 0.624E-02 -.154E-02 0.758E+01 0.197E+03 0.933E+02 -.165E+02 -.230E+03 -.109E+03 0.905E+01 0.336E+02 0.152E+02 -.510E-02 -.116E-02 -.104E-02 -.758E+01 0.197E+03 -.933E+02 0.165E+02 -.230E+03 0.109E+03 -.905E+01 0.336E+02 -.152E+02 0.510E-02 -.116E-02 0.104E-02 -.758E+01 -.197E+03 -.933E+02 0.165E+02 0.230E+03 0.109E+03 -.905E+01 -.336E+02 -.152E+02 0.510E-02 0.116E-02 0.104E-02 0.758E+01 -.197E+03 0.933E+02 -.165E+02 0.230E+03 -.109E+03 0.905E+01 -.336E+02 0.152E+02 -.510E-02 0.116E-02 -.104E-02 0.190E+02 -.305E+02 -.206E+03 -.308E+02 0.355E+02 0.243E+03 0.119E+02 -.504E+01 -.371E+02 -.688E-02 0.398E-03 -.476E-02 -.190E+02 -.305E+02 0.206E+03 0.308E+02 0.355E+02 -.243E+03 -.119E+02 -.504E+01 0.371E+02 0.688E-02 0.398E-03 0.476E-02 -.190E+02 0.305E+02 0.206E+03 0.308E+02 -.355E+02 -.243E+03 -.119E+02 0.504E+01 0.371E+02 0.688E-02 -.398E-03 0.476E-02 0.190E+02 0.305E+02 -.206E+03 -.308E+02 -.355E+02 0.243E+03 0.119E+02 0.504E+01 -.371E+02 -.688E-02 -.398E-03 -.476E-02 -.245E+03 -.444E+02 -.922E+01 0.285E+03 0.506E+02 0.132E+02 -.402E+02 -.622E+01 -.402E+01 -.121E-02 -.268E-02 0.128E-02 0.245E+03 -.444E+02 0.922E+01 -.285E+03 0.506E+02 -.132E+02 0.402E+02 -.622E+01 0.402E+01 0.121E-02 -.268E-02 -.128E-02 0.245E+03 0.444E+02 0.922E+01 -.285E+03 -.506E+02 -.132E+02 0.402E+02 0.622E+01 0.402E+01 0.121E-02 0.268E-02 -.128E-02 -.245E+03 0.444E+02 -.922E+01 0.285E+03 -.506E+02 0.132E+02 -.402E+02 0.622E+01 -.402E+01 -.121E-02 0.268E-02 0.128E-02 -.276E+03 0.174E+02 0.587E+01 0.323E+03 -.191E+02 -.489E+01 -.466E+02 0.178E+01 -.104E+01 -.500E-02 -.991E-03 -.306E-02 0.276E+03 0.174E+02 -.587E+01 -.323E+03 -.191E+02 0.489E+01 0.466E+02 0.178E+01 0.104E+01 0.500E-02 -.990E-03 0.306E-02 0.276E+03 -.174E+02 -.587E+01 -.323E+03 0.191E+02 0.489E+01 0.466E+02 -.178E+01 0.104E+01 0.500E-02 0.991E-03 0.306E-02 -.276E+03 -.174E+02 0.587E+01 0.323E+03 0.191E+02 -.489E+01 -.466E+02 -.178E+01 -.104E+01 -.500E-02 0.990E-03 -.306E-02 -.448E+01 -.391E-05 -.978E+02 -.155E+02 0.124E-10 0.662E+02 0.198E+02 0.000E+00 0.317E+02 -.141E-03 -.143E-06 -.404E-02 0.448E+01 0.391E-05 0.978E+02 0.155E+02 -.124E-10 -.662E+02 -.198E+02 0.000E+00 -.317E+02 0.141E-03 0.143E-06 0.404E-02 0.586E+01 0.460E-05 -.100E+03 -.842E+01 -.174E-11 0.661E+02 0.256E+01 0.000E+00 0.340E+02 0.431E-02 0.149E-06 -.200E-02 -.586E+01 -.460E-05 0.100E+03 0.842E+01 0.172E-11 -.661E+02 -.256E+01 0.000E+00 -.340E+02 -.431E-02 -.149E-06 0.200E-02 0.267E+02 0.549E+02 -.498E+01 -.312E+02 -.208E+02 -.231E+01 0.449E+01 -.342E+02 0.737E+01 -.563E-02 -.614E-03 0.228E-02 -.267E+02 0.549E+02 0.498E+01 0.312E+02 -.208E+02 0.231E+01 -.449E+01 -.342E+02 -.737E+01 0.563E-02 -.614E-03 -.228E-02 -.267E+02 -.549E+02 0.498E+01 0.312E+02 0.208E+02 0.231E+01 -.449E+01 0.342E+02 -.737E+01 0.563E-02 0.614E-03 -.228E-02 0.267E+02 -.549E+02 -.498E+01 -.312E+02 0.208E+02 -.231E+01 0.449E+01 0.342E+02 0.737E+01 -.563E-02 0.614E-03 0.228E-02 0.204E+00 -.882E+02 0.148E+03 -.249E+02 0.714E+02 -.174E+03 0.247E+02 0.168E+02 0.267E+02 0.867E-03 -.632E-02 -.138E-02 -.204E+00 -.882E+02 -.148E+03 0.249E+02 0.714E+02 0.174E+03 -.247E+02 0.168E+02 -.267E+02 -.869E-03 -.631E-02 0.138E-02 -.204E+00 0.882E+02 -.148E+03 0.249E+02 -.714E+02 0.174E+03 -.247E+02 -.168E+02 -.267E+02 -.867E-03 0.632E-02 0.138E-02 0.204E+00 0.882E+02 0.148E+03 -.249E+02 -.714E+02 -.174E+03 0.247E+02 -.168E+02 0.267E+02 0.869E-03 0.631E-02 -.138E-02 -.199E+02 0.578E+02 0.135E+03 0.302E+01 -.289E+02 -.155E+03 0.168E+02 -.289E+02 0.204E+02 0.367E-03 -.631E-02 0.538E-02 0.199E+02 0.578E+02 -.135E+03 -.302E+01 -.289E+02 0.155E+03 -.168E+02 -.289E+02 -.204E+02 -.367E-03 -.631E-02 -.538E-02 0.199E+02 -.578E+02 -.135E+03 -.302E+01 0.289E+02 0.155E+03 -.168E+02 0.289E+02 -.204E+02 -.367E-03 0.631E-02 -.538E-02 -.199E+02 -.578E+02 0.135E+03 0.302E+01 0.289E+02 -.155E+03 0.168E+02 0.289E+02 0.204E+02 0.367E-03 0.631E-02 0.538E-02 -.177E+02 0.313E+02 -.334E+02 0.375E+02 -.797E+01 0.460E+02 -.197E+02 -.233E+02 -.125E+02 -.450E-02 -.313E-02 -.392E-02 0.177E+02 0.313E+02 0.334E+02 -.375E+02 -.797E+01 -.460E+02 0.197E+02 -.233E+02 0.125E+02 0.450E-02 -.313E-02 0.393E-02 0.177E+02 -.313E+02 0.334E+02 -.375E+02 0.797E+01 -.460E+02 0.197E+02 0.233E+02 0.125E+02 0.450E-02 0.313E-02 0.392E-02 -.177E+02 -.313E+02 -.334E+02 0.375E+02 0.797E+01 0.460E+02 -.197E+02 0.233E+02 -.125E+02 -.450E-02 0.313E-02 -.393E-02 0.219E+02 0.137E-04 -.567E+02 -.510E+02 -.402E-11 0.357E+02 0.290E+02 0.000E+00 0.210E+02 0.342E-02 0.477E-06 0.200E-02 -.219E+02 -.137E-04 0.567E+02 0.510E+02 0.407E-11 -.357E+02 -.290E+02 0.000E+00 -.210E+02 -.342E-02 -.477E-06 -.200E-02 -.742E+02 -.701E-05 -.237E+02 0.823E+02 0.209E-11 0.239E+02 -.783E+01 0.000E+00 -.269E+00 -.158E-02 -.324E-07 -.742E-03 0.742E+02 0.701E-05 0.237E+02 -.823E+02 -.209E-11 -.239E+02 0.783E+01 0.000E+00 0.269E+00 0.158E-02 0.324E-07 0.742E-03 0.176E+02 -.678E-06 -.945E+02 -.199E+02 0.247E-11 0.102E+03 0.238E+01 0.000E+00 -.783E+01 -.658E-03 -.167E-07 -.498E-03 -.176E+02 0.678E-06 0.945E+02 0.199E+02 -.248E-11 -.102E+03 -.238E+01 0.000E+00 0.783E+01 0.658E-03 0.167E-07 0.498E-03 -.496E+02 0.112E-05 -.397E+02 0.561E+02 -.500E-12 0.424E+02 -.642E+01 0.424E-21 -.270E+01 -.368E-04 0.936E-07 0.829E-04 0.496E+02 -.112E-05 0.397E+02 -.561E+02 0.487E-12 -.424E+02 0.642E+01 -.424E-21 0.270E+01 0.368E-04 -.936E-07 -.829E-04 0.530E+02 -.942E-06 -.857E+02 -.583E+02 -.160E-12 0.922E+02 0.536E+01 0.000E+00 -.646E+01 -.490E-03 0.654E-08 0.489E-03 -.530E+02 0.942E-06 0.857E+02 0.583E+02 0.161E-12 -.922E+02 -.536E+01 0.000E+00 0.646E+01 0.490E-03 -.654E-08 -.489E-03 -.372E+02 0.305E+02 -.457E+02 0.417E+02 -.327E+02 0.504E+02 -.455E+01 0.222E+01 -.474E+01 -.553E-03 -.138E-03 0.808E-03 0.372E+02 0.305E+02 0.457E+02 -.417E+02 -.327E+02 -.504E+02 0.455E+01 0.222E+01 0.474E+01 0.553E-03 -.138E-03 -.808E-03 0.372E+02 -.305E+02 0.457E+02 -.417E+02 0.327E+02 -.504E+02 0.455E+01 -.222E+01 0.474E+01 0.553E-03 0.138E-03 -.808E-03 -.372E+02 -.305E+02 -.457E+02 0.417E+02 0.327E+02 0.504E+02 -.455E+01 -.222E+01 -.474E+01 -.553E-03 0.138E-03 0.808E-03 0.436E+02 0.662E+02 0.215E+02 -.479E+02 -.721E+02 -.235E+02 0.443E+01 0.603E+01 0.217E+01 -.140E-02 -.517E-03 0.539E-03 -.436E+02 0.662E+02 -.215E+02 0.479E+02 -.721E+02 0.235E+02 -.443E+01 0.603E+01 -.217E+01 0.140E-02 -.517E-03 -.539E-03 -.436E+02 -.662E+02 -.215E+02 0.479E+02 0.721E+02 0.235E+02 -.443E+01 -.603E+01 -.217E+01 0.140E-02 0.517E-03 -.539E-03 0.436E+02 -.662E+02 0.215E+02 -.479E+02 0.721E+02 -.235E+02 0.443E+01 -.603E+01 0.217E+01 -.140E-02 0.517E-03 0.539E-03 -.690E+02 -.243E+02 0.284E+02 0.763E+02 0.250E+02 -.298E+02 -.736E+01 -.641E+00 0.149E+01 -.395E-03 -.118E-02 -.341E-03 0.690E+02 -.243E+02 -.284E+02 -.763E+02 0.250E+02 0.298E+02 0.736E+01 -.641E+00 -.149E+01 0.395E-03 -.118E-02 0.341E-03 0.690E+02 0.243E+02 -.284E+02 -.763E+02 -.250E+02 0.298E+02 0.736E+01 0.641E+00 -.149E+01 0.395E-03 0.118E-02 0.341E-03 -.690E+02 0.243E+02 0.284E+02 0.763E+02 -.250E+02 -.298E+02 -.736E+01 0.641E+00 0.149E+01 -.395E-03 0.118E-02 -.341E-03 0.752E+01 -.485E+02 -.270E+02 -.929E+01 0.531E+02 0.334E+02 0.188E+01 -.463E+01 -.641E+01 0.232E-03 -.147E-02 -.634E-03 -.752E+01 -.485E+02 0.270E+02 0.929E+01 0.531E+02 -.334E+02 -.188E+01 -.463E+01 0.641E+01 -.232E-03 -.147E-02 0.634E-03 -.752E+01 0.485E+02 0.270E+02 0.929E+01 -.531E+02 -.334E+02 -.188E+01 0.463E+01 0.641E+01 -.232E-03 0.147E-02 0.634E-03 0.752E+01 0.485E+02 -.270E+02 -.929E+01 -.531E+02 0.334E+02 0.188E+01 0.463E+01 -.641E+01 0.232E-03 0.147E-02 -.634E-03 -.700E+02 0.412E+02 0.320E+02 0.774E+02 -.447E+02 -.340E+02 -.722E+01 0.343E+01 0.192E+01 -.947E-03 -.357E-03 0.826E-03 0.700E+02 0.412E+02 -.320E+02 -.774E+02 -.447E+02 0.340E+02 0.722E+01 0.343E+01 -.192E+01 0.947E-03 -.356E-03 -.826E-03 0.700E+02 -.412E+02 -.320E+02 -.774E+02 0.447E+02 0.340E+02 0.722E+01 -.343E+01 -.192E+01 0.947E-03 0.357E-03 -.826E-03 -.700E+02 -.412E+02 0.320E+02 0.774E+02 0.447E+02 -.340E+02 -.722E+01 -.343E+01 0.192E+01 -.947E-03 0.356E-03 0.826E-03 0.226E+02 0.474E+02 -.228E+02 -.262E+02 -.521E+02 0.282E+02 0.359E+01 0.471E+01 -.550E+01 0.587E-03 0.187E-04 0.585E-03 -.226E+02 0.474E+02 0.228E+02 0.262E+02 -.521E+02 -.282E+02 -.359E+01 0.471E+01 0.550E+01 -.587E-03 0.187E-04 -.585E-03 -.226E+02 -.474E+02 0.228E+02 0.262E+02 0.521E+02 -.282E+02 -.359E+01 -.471E+01 0.550E+01 -.587E-03 -.187E-04 -.585E-03 0.226E+02 -.474E+02 -.228E+02 -.262E+02 0.521E+02 0.282E+02 0.359E+01 -.471E+01 -.550E+01 0.587E-03 -.187E-04 0.585E-03 -.647E+01 0.805E+02 -.404E+01 0.753E+01 -.882E+02 0.350E+01 -.113E+01 0.771E+01 0.474E+00 -.915E-03 -.112E-04 -.572E-03 0.647E+01 0.805E+02 0.404E+01 -.753E+01 -.882E+02 -.350E+01 0.113E+01 0.771E+01 -.474E+00 0.915E-03 -.111E-04 0.572E-03 0.647E+01 -.805E+02 0.404E+01 -.753E+01 0.882E+02 -.350E+01 0.113E+01 -.771E+01 -.474E+00 0.915E-03 0.112E-04 0.572E-03 -.647E+01 -.805E+02 -.404E+01 0.753E+01 0.882E+02 0.350E+01 -.113E+01 -.771E+01 0.474E+00 -.915E-03 0.111E-04 -.572E-03 0.442E+02 -.835E+01 0.182E+02 -.510E+02 0.990E+01 -.221E+02 0.673E+01 -.156E+01 0.379E+01 -.111E-02 -.415E-03 -.987E-03 -.442E+02 -.835E+01 -.182E+02 0.510E+02 0.990E+01 0.221E+02 -.673E+01 -.156E+01 -.379E+01 0.111E-02 -.415E-03 0.987E-03 -.442E+02 0.835E+01 -.182E+02 0.510E+02 -.990E+01 0.221E+02 -.673E+01 0.156E+01 -.379E+01 0.111E-02 0.415E-03 0.987E-03 0.442E+02 0.835E+01 0.182E+02 -.510E+02 -.990E+01 -.221E+02 0.673E+01 0.156E+01 0.379E+01 -.111E-02 0.415E-03 -.987E-03 -.596E+02 0.397E-05 0.193E+02 0.666E+02 -.564E-12 -.222E+02 -.699E+01 0.000E+00 0.289E+01 0.507E-03 0.767E-07 0.532E-03 0.596E+02 -.397E-05 -.193E+02 -.666E+02 0.557E-12 0.222E+02 0.699E+01 0.000E+00 -.289E+01 -.507E-03 -.767E-07 -.532E-03 0.713E+01 0.100E-05 -.801E+02 -.712E+01 -.849E-12 0.883E+02 -.127E-01 0.000E+00 -.814E+01 0.422E-03 0.104E-06 0.498E-03 -.713E+01 -.100E-05 0.801E+02 0.712E+01 0.826E-12 -.883E+02 0.127E-01 0.000E+00 0.814E+01 -.422E-03 -.104E-06 -.498E-03 ----------------------------------------------------------------------------------------------- 0.123E-10 -.563E-11 -.147E-09 0.576E-12 -.534E-12 -.284E-12 -.133E-13 0.133E-13 0.107E-13 -.151E-10 -.112E-10 -.887E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24900 0.00000 3.93299 -0.055626 -0.000000 0.009680 5.40368 0.00000 5.40945 0.055626 -0.000000 -0.009680 2.98309 0.00000 8.75948 -0.003046 -0.000000 0.002922 15.66959 0.00000 0.58296 0.003046 -0.000000 -0.002922 22.55934 5.04616 7.88228 0.021661 0.005022 -0.016354 15.58740 5.04616 1.37454 -0.021661 0.005022 0.016354 5.84037 3.12845 1.41736 -0.021661 -0.005022 0.016354 12.81231 3.12845 7.92509 0.021661 -0.005022 -0.016354 9.32634 0.00000 4.67122 0.000000 -0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.45282 4.08730 4.69263 0.000000 -0.000000 -0.000000 14.19986 4.08730 4.64982 0.000000 -0.000000 -0.000000 19.27840 4.07141 2.26298 0.026872 0.086037 0.028216 18.86835 4.07141 6.99384 -0.026872 0.086037 -0.028216 9.12131 4.10320 7.03665 -0.026872 -0.086037 -0.028216 9.53137 4.10320 2.30580 0.026872 -0.086037 0.028216 20.96607 5.45533 4.78371 0.120245 0.021689 -0.054296 17.18068 5.45533 4.47311 -0.120245 0.021689 0.054296 7.43364 2.71927 4.51592 -0.120245 -0.021689 0.054296 11.21903 2.71927 4.82652 0.120245 -0.021689 -0.054296 16.73001 2.72640 9.20657 -0.132833 -0.110226 -0.194760 21.41673 2.72640 0.05024 0.132833 -0.110226 0.194760 11.66970 5.44820 0.09306 0.132833 0.110226 0.194760 6.98298 5.44820 9.24939 -0.132833 0.110226 -0.194760 3.83314 0.00000 2.55733 0.048897 -0.000000 -0.004786 14.81953 0.00000 6.78511 -0.048897 -0.000000 0.004786 2.09027 0.00000 5.73812 0.009939 -0.000000 -0.047503 16.56240 0.00000 3.60432 -0.009939 -0.000000 0.047503 22.84626 6.38600 1.23732 0.083495 0.004289 -0.050380 15.30048 6.38600 8.01950 -0.083495 0.004289 0.050380 5.55345 1.78861 8.06232 -0.083495 -0.004289 0.050380 13.09923 1.78861 1.28013 0.083495 -0.004289 -0.050380 20.11711 3.79027 8.56085 0.028650 0.004453 0.007658 18.02963 3.79027 0.69597 -0.028650 0.004453 -0.007658 8.28260 4.38433 0.73878 -0.028650 -0.004453 -0.007658 10.37008 4.38433 8.60367 0.028650 -0.004453 0.007658 20.55375 4.40004 3.85167 -0.040962 -0.157149 -0.089459 17.59300 4.40004 5.40515 0.040962 -0.157149 0.089459 7.84596 3.77457 5.44796 0.040962 0.157149 0.089459 10.80672 3.77457 3.89448 -0.040962 0.157149 -0.089459 20.40622 5.20161 6.12879 -0.133849 -0.061635 0.199739 17.74053 5.20161 3.12803 0.133849 -0.061635 -0.199739 7.99349 2.97300 3.17084 0.133849 0.061635 -0.199739 10.65918 2.97300 6.17160 -0.133849 0.061635 0.199739 20.53487 6.79583 4.29146 -0.052295 0.038320 -0.016322 17.61188 6.79583 4.96536 0.052295 0.038320 0.016322 7.86484 1.37877 5.00817 0.052295 -0.038320 0.016322 10.78784 1.37877 4.33427 -0.052295 -0.038320 -0.016322 20.06042 1.39096 9.02124 0.025017 0.137660 -0.015199 18.08632 1.39096 0.23558 -0.025017 0.137660 0.015199 8.33929 6.78365 0.27839 -0.025017 -0.137660 0.015199 10.31339 6.78365 9.06406 0.025017 -0.137660 -0.015199 20.88713 3.01163 1.42581 0.066092 -0.045476 -0.108902 17.25962 3.01163 7.83100 -0.066092 -0.045476 0.108902 7.51258 5.16298 7.87382 -0.066092 0.045476 0.108902 11.14010 5.16298 1.46863 0.066092 0.045476 -0.108902 22.45529 5.50414 4.88908 0.061295 -0.020317 -0.022367 15.69146 5.50414 4.36774 -0.061295 -0.020317 0.022367 5.94442 2.67046 4.41055 -0.061295 0.020317 0.022367 12.70825 2.67046 4.93189 0.061295 0.020317 -0.022367 3.39608 2.67105 0.15953 -0.128755 0.069298 -0.053922 15.25659 2.67105 9.18292 0.128755 0.069298 0.053922 25.00363 5.50356 9.14011 0.128755 -0.069298 0.053922 13.14312 5.50356 0.11671 -0.128755 -0.069298 -0.053922 0.68286 0.00000 2.21219 -0.158249 -0.000000 0.058295 17.96981 0.00000 7.13026 0.158249 -0.000000 -0.058295 9.66311 0.00000 6.74546 0.015036 -0.000000 -0.096306 8.98957 0.00000 2.59699 -0.015036 -0.000000 0.096306 3.55133 2.85647 6.13261 -0.002240 -0.199068 0.050413 15.10135 2.85647 3.20984 0.002240 -0.199068 -0.050413 24.84838 5.31814 3.16703 0.002240 0.199068 -0.050413 13.29836 5.31814 6.08979 -0.002240 0.199068 0.050413 19.86554 5.87164 1.48072 0.009403 -0.003423 -0.065634 18.28120 5.87164 7.77610 -0.009403 -0.003423 0.065634 8.53417 2.30297 7.81892 -0.009403 0.003423 0.065634 10.11851 2.30297 1.52353 0.009403 0.003423 -0.065634 19.30209 2.22977 6.22124 -0.040943 0.033212 -0.027414 18.84466 2.22977 3.03558 0.040943 0.033212 0.027414 9.09762 5.94483 3.07839 0.040943 -0.033212 0.027414 9.55505 5.94483 6.26406 -0.040943 -0.033212 -0.027414 3.53643 3.03142 3.20285 0.102906 0.001140 0.098811 15.11625 3.03142 6.13960 -0.102906 0.001140 -0.098811 24.86328 5.14319 6.09679 -0.102906 -0.001140 -0.098811 13.28346 5.14319 3.16003 0.102906 -0.001140 0.098811 11.98592 0.00000 7.88890 -0.033641 -0.000000 0.006355 6.66676 0.00000 1.45355 0.033641 -0.000000 -0.006355 1.67049 0.00000 2.26302 0.223068 -0.000000 -0.084418 16.98219 0.00000 7.07943 -0.223068 -0.000000 0.084418 0.40489 0.00000 3.15411 0.097494 -0.000000 -0.120305 18.24779 0.00000 6.18834 -0.097494 -0.000000 0.120305 10.58551 0.00000 7.15712 0.029398 -0.000000 -0.046131 8.06717 0.00000 2.18532 -0.029398 -0.000000 0.046131 9.04643 0.00000 7.49854 0.075472 -0.000000 0.039796 9.60625 0.00000 1.84391 -0.075472 -0.000000 -0.039796 4.20788 2.50788 6.81762 -0.107648 0.038660 -0.127136 14.44480 2.50788 2.52482 0.107648 0.038660 0.127136 24.19183 5.66673 2.48201 0.107648 -0.038660 0.127136 13.95491 5.66673 6.77481 -0.107648 -0.038660 -0.127136 3.00246 2.07688 5.86690 0.124164 0.133762 0.062092 15.65021 2.07688 3.47554 -0.124164 0.133762 -0.062092 25.39725 6.09772 3.43273 -0.124164 -0.133762 -0.062092 12.74950 6.09772 5.82409 0.124164 -0.133762 0.062092 20.84136 5.96912 1.31168 -0.062616 -0.016767 0.070578 17.30539 5.96912 7.94514 0.062616 -0.016767 -0.070578 7.55835 2.20549 7.98795 0.062616 0.016767 -0.070578 11.09432 2.20549 1.35449 -0.062616 0.016767 0.070578 19.66605 6.43812 2.25674 0.099824 -0.006278 -0.021763 18.48069 6.43812 7.00008 -0.099824 -0.006278 0.021763 8.73366 1.73649 7.04289 -0.099824 0.006278 0.021763 9.91902 1.73649 2.29956 0.099824 0.006278 -0.021763 20.16135 1.81375 6.01326 0.117431 -0.060139 -0.081928 17.98539 1.81375 3.24356 -0.117431 -0.060139 0.081928 8.23836 6.36086 3.28637 -0.117431 0.060139 0.081928 10.41432 6.36086 6.05607 0.117431 0.060139 -0.081928 18.88712 1.64076 6.89010 0.039226 0.002421 -0.033820 19.25963 1.64076 2.36672 -0.039226 0.002421 0.033820 9.51259 6.53385 2.40954 -0.039226 -0.002421 0.033820 9.14008 6.53385 6.93291 0.039226 -0.002421 -0.033820 3.66922 2.05498 3.13645 -0.042273 0.025928 -0.050883 14.98346 2.05498 6.20600 0.042273 0.025928 0.050883 24.73049 6.11962 6.16318 0.042273 -0.025928 0.050883 13.41626 6.11962 3.09363 -0.042273 -0.025928 -0.050883 22.18471 3.20992 2.63778 -0.055331 0.002110 -0.064305 15.96203 3.20992 6.61903 0.055331 0.002110 0.064305 6.21500 4.96468 6.66185 0.055331 -0.002110 0.064305 12.43768 4.96468 2.68060 -0.055331 -0.002110 -0.064305 12.91300 0.00000 7.53694 0.053907 -0.000000 0.017885 5.73967 0.00000 1.80551 -0.053907 -0.000000 -0.017885 12.01617 0.00000 8.86960 0.006047 -0.000000 0.022489 6.63650 0.00000 0.47285 -0.006047 -0.000000 -0.022489 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2398535428 eV energy without entropy= -688.2398535428 energy(sigma->0) = -688.23985354 d Force = 0.1151666E-01[ 0.520E-03, 0.225E-01] d Energy = 0.1118292E-01 0.334E-03 d Force = 0.1426793E+00[ 0.240E+00, 0.452E-01] d Ewald = 0.4694888E+01-0.455E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3675561E-02 (-0.2454662E+00) number of electron 560.0000052 magnetization augmentation part 35.1644184 magnetization free energy = -0.675907087954E+03 energy without entropy= -0.675907087954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.4526346E-02 (-0.5414006E-02) number of electron 560.0000052 magnetization augmentation part 35.1707231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8973 0.8973 free energy = -0.675911614300E+03 energy without entropy= -0.675911614300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3624894E-03 (-0.1115591E-03) number of electron 560.0000052 magnetization augmentation part 35.1725991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3865 1.0131 1.7598 free energy = -0.675911251810E+03 energy without entropy= -0.675911251810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.7509757E-04 (-0.8986358E-04) number of electron 560.0000052 magnetization augmentation part 35.1728762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 2.1546 0.9844 0.9844 free energy = -0.675911176713E+03 energy without entropy= -0.675911176713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3074121E-05 (-0.1370398E-04) number of electron 560.0000052 magnetization augmentation part 35.1721056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 2.4094 1.0903 1.0903 0.8485 free energy = -0.675911179787E+03 energy without entropy= -0.675911179787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3720066E-05 (-0.4172456E-05) number of electron 560.0000052 magnetization augmentation part 35.1721056 magnetization free energy = -0.675911183507E+03 energy without entropy= -0.675911183507E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2471 2 -35.2471 3 -35.0239 4 -35.0239 5 -34.9022 6 -34.9022 7 -34.9022 8 -34.9022 9 -39.0354 10 -39.5027 11 -38.8650 12 -38.8650 13 -38.7277 14 -38.7277 15 -38.7277 16 -38.7277 17 -94.8841 18 -94.8841 19 -94.8841 20 -94.8841 21 -94.7637 22 -94.7637 23 -94.7637 24 -94.7637 25 -93.8334 26 -93.8334 27 -93.5046 28 -93.5046 29 -93.2245 30 -93.2245 31 -93.2245 32 -93.2245 33 -74.3368 34 -74.3368 35 -74.3368 36 -74.3368 37 -74.3642 38 -74.3642 39 -74.3642 40 -74.3642 41 -74.4242 42 -74.4242 43 -74.4242 44 -74.4242 45 -74.5232 46 -74.5232 47 -74.5232 48 -74.5232 49 -74.4697 50 -74.4697 51 -74.4697 52 -74.4697 53 -74.4161 54 -74.4161 55 -74.4161 56 -74.4161 57 -74.4703 58 -74.4703 59 -74.4703 60 -74.4703 61 -74.0767 62 -74.0767 63 -74.0767 64 -74.0767 65 -75.8349 66 -75.8349 67 -75.2984 68 -75.2984 69 -75.1173 70 -75.1173 71 -75.1173 72 -75.1173 73 -74.6453 74 -74.6453 75 -74.6453 76 -74.6453 77 -75.0142 78 -75.0142 79 -75.0142 80 -75.0142 81 -74.9524 82 -74.9524 83 -74.9524 84 -74.9524 85 -75.1794 86 -75.1794 87 -38.9958 88 -38.9958 89 -39.5867 90 -39.5867 91 -38.1157 92 -38.1157 93 -39.4319 94 -39.4319 95 -38.1797 96 -38.1796 97 -38.1797 98 -38.1796 99 -38.7234 100 -38.7234 101 -38.7234 102 -38.7234 103 -37.9486 104 -37.9486 105 -37.9486 106 -37.9486 107 -38.5051 108 -38.5051 109 -38.5051 110 -38.5051 111 -38.7059 112 -38.7059 113 -38.7059 114 -38.7059 115 -38.6844 116 -38.6844 117 -38.6844 118 -38.6844 119 -38.5129 120 -38.5129 121 -38.5129 122 -38.5129 123 -38.1928 124 -38.1929 125 -38.1928 126 -38.1929 127 -38.6449 128 -38.6449 129 -38.8005 130 -38.8005 E-fermi : -0.1365 XC(G=0): -8.6183 alpha+bet : -7.8464 Fermi energy: -0.1365450443 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9724 2.00000 2 -27.9724 2.00000 3 -27.7628 2.00000 4 -27.7628 2.00000 5 -27.6377 2.00000 6 -27.6377 2.00000 7 -27.6306 2.00000 8 -27.6306 2.00000 9 -23.3890 2.00000 10 -23.3781 2.00000 11 -23.3229 2.00000 12 -23.3189 2.00000 13 -23.1804 2.00000 14 -23.1727 2.00000 15 -23.1170 2.00000 16 -23.1107 2.00000 17 -20.5698 2.00000 18 -20.5613 2.00000 19 -20.2160 2.00000 20 -20.2010 2.00000 21 -19.8044 2.00000 22 -19.8020 2.00000 23 -19.7935 2.00000 24 -19.7787 2.00000 25 -19.7136 2.00000 26 -19.6981 2.00000 27 -19.6975 2.00000 28 -19.6950 2.00000 29 -19.6879 2.00000 30 -19.6830 2.00000 31 -19.6351 2.00000 32 -19.6207 2.00000 33 -19.5755 2.00000 34 -19.5675 2.00000 35 -19.4472 2.00000 36 -19.4281 2.00000 37 -19.3276 2.00000 38 -19.3219 2.00000 39 -19.2053 2.00000 40 -19.1697 2.00000 41 -19.1452 2.00000 42 -19.1290 2.00000 43 -19.1146 2.00000 44 -19.0936 2.00000 45 -19.0847 2.00000 46 -19.0845 2.00000 47 -19.0831 2.00000 48 -19.0367 2.00000 49 -19.0324 2.00000 50 -19.0249 2.00000 51 -19.0213 2.00000 52 -19.0018 2.00000 53 -18.9874 2.00000 54 -18.9742 2.00000 55 -18.9186 2.00000 56 -18.8976 2.00000 57 -18.8943 2.00000 58 -18.8861 2.00000 59 -18.8592 2.00000 60 -18.8419 2.00000 61 -18.8021 2.00000 62 -18.7833 2.00000 63 -13.4820 2.00000 64 -13.4809 2.00000 65 -13.0529 2.00000 66 -13.0528 2.00000 67 -12.9746 2.00000 68 -12.9727 2.00000 69 -12.8438 2.00000 70 -12.8433 2.00000 71 -11.4969 2.00000 72 -11.4968 2.00000 73 -11.4767 2.00000 74 -11.4741 2.00000 75 -11.4460 2.00000 76 -11.4458 2.00000 77 -11.2991 2.00000 78 -11.2966 2.00000 79 -11.2716 2.00000 80 -11.2674 2.00000 81 -11.2620 2.00000 82 -11.2605 2.00000 83 -11.2304 2.00000 84 -11.2257 2.00000 85 -11.1858 2.00000 86 -11.1828 2.00000 87 -11.1515 2.00000 88 -11.1494 2.00000 89 -11.1368 2.00000 90 -11.1356 2.00000 91 -11.1337 2.00000 92 -11.1293 2.00000 93 -11.1174 2.00000 94 -11.1173 2.00000 95 -9.4638 2.00000 96 -9.2667 2.00000 97 -9.2242 2.00000 98 -9.1626 2.00000 99 -9.0273 2.00000 100 -8.8708 2.00000 101 -8.8384 2.00000 102 -8.7086 2.00000 103 -8.3436 2.00000 104 -8.3233 2.00000 105 -8.1612 2.00000 106 -8.1341 2.00000 107 -7.8215 2.00000 108 -7.8155 2.00000 109 -7.8057 2.00000 110 -7.7414 2.00000 111 -7.6515 2.00000 112 -7.6360 2.00000 113 -7.5664 2.00000 114 -7.5609 2.00000 115 -7.5245 2.00000 116 -7.5138 2.00000 117 -7.5099 2.00000 118 -7.4793 2.00000 119 -7.4430 2.00000 120 -7.4131 2.00000 121 -7.3480 2.00000 122 -7.2934 2.00000 123 -7.2737 2.00000 124 -7.1641 2.00000 125 -7.0417 2.00000 126 -6.9989 2.00000 127 -6.9524 2.00000 128 -6.9203 2.00000 129 -6.7859 2.00000 130 -6.7332 2.00000 131 -6.6083 2.00000 132 -6.5858 2.00000 133 -6.5817 2.00000 134 -6.5607 2.00000 135 -6.5448 2.00000 136 -6.4449 2.00000 137 -6.4058 2.00000 138 -6.3429 2.00000 139 -6.2799 2.00000 140 -6.2531 2.00000 141 -6.2160 2.00000 142 -6.2090 2.00000 143 -6.1407 2.00000 144 -6.1321 2.00000 145 -6.0205 2.00000 146 -5.9968 2.00000 147 -5.8219 2.00000 148 -5.7659 2.00000 149 -5.5028 2.00000 150 -5.4953 2.00000 151 -5.4179 2.00000 152 -5.3334 2.00000 153 -5.2857 2.00000 154 -5.2823 2.00000 155 -4.9410 2.00000 156 -4.8834 2.00000 157 -4.8588 2.00000 158 -4.6597 2.00000 159 -4.6565 2.00000 160 -4.6314 2.00000 161 -4.5804 2.00000 162 -4.4484 2.00000 163 -4.4189 2.00000 164 -4.3106 2.00000 165 -4.2514 2.00000 166 -4.1956 2.00000 167 -4.0608 2.00000 168 -4.0589 2.00000 169 -3.9060 2.00000 170 -3.7447 2.00000 171 -3.6384 2.00000 172 -3.6313 2.00000 173 -3.5261 2.00000 174 -3.5208 2.00000 175 -3.5039 2.00000 176 -3.4997 2.00000 177 -3.4766 2.00000 178 -3.4116 2.00000 179 -3.4115 2.00000 180 -3.3846 2.00000 181 -3.3530 2.00000 182 -3.3186 2.00000 183 -3.2642 2.00000 184 -3.2510 2.00000 185 -3.2398 2.00000 186 -3.2167 2.00000 187 -3.1647 2.00000 188 -3.1358 2.00000 189 -3.1086 2.00000 190 -3.0581 2.00000 191 -3.0222 2.00000 192 -3.0189 2.00000 193 -3.0155 2.00000 194 -3.0098 2.00000 195 -2.9605 2.00000 196 -2.9039 2.00000 197 -2.8975 2.00000 198 -2.8385 2.00000 199 -2.8153 2.00000 200 -2.7976 2.00000 201 -2.7729 2.00000 202 -2.6769 2.00000 203 -2.6357 2.00000 204 -2.6325 2.00000 205 -2.6042 2.00000 206 -2.5700 2.00000 207 -2.5639 2.00000 208 -2.5058 2.00000 209 -2.4641 2.00000 210 -2.4275 2.00000 211 -2.4100 2.00000 212 -2.3480 2.00000 213 -2.3145 2.00000 214 -2.3080 2.00000 215 -2.3020 2.00000 216 -2.2881 2.00000 217 -2.2609 2.00000 218 -2.1919 2.00000 219 -2.0708 2.00000 220 -2.0680 2.00000 221 -2.0532 2.00000 222 -1.9638 2.00000 223 -1.9494 2.00000 224 -1.8261 2.00000 225 -1.7973 2.00000 226 -1.7854 2.00000 227 -1.7562 2.00000 228 -1.7226 2.00000 229 -1.6812 2.00000 230 -1.6499 2.00000 231 -1.6336 2.00000 232 -1.6333 2.00000 233 -1.6081 2.00000 234 -1.6008 2.00000 235 -1.5843 2.00000 236 -1.5272 2.00000 237 -1.4986 2.00000 238 -1.4221 2.00000 239 -1.3951 2.00000 240 -1.3655 2.00000 241 -1.3647 2.00000 242 -1.3403 2.00000 243 -1.2684 2.00000 244 -1.2539 2.00000 245 -1.2053 2.00000 246 -1.1459 2.00000 247 -1.1419 2.00000 248 -1.1408 2.00000 249 -1.0820 2.00000 250 -1.0730 2.00000 251 -1.0379 2.00000 252 -1.0075 2.00000 253 -1.0067 2.00000 254 -1.0061 2.00000 255 -1.0036 2.00000 256 -0.9687 2.00000 257 -0.9292 2.00000 258 -0.9275 2.00000 259 -0.9234 2.00000 260 -0.9054 2.00000 261 -0.8949 2.00000 262 -0.8755 2.00000 263 -0.8735 2.00000 264 -0.8612 2.00000 265 -0.8241 2.00000 266 -0.8126 2.00000 267 -0.7874 2.00000 268 -0.7816 2.00000 269 -0.7444 2.00000 270 -0.7434 2.00000 271 -0.7396 2.00000 272 -0.7331 2.00000 273 -0.7074 2.00000 274 -0.6800 2.00000 275 -0.6245 2.00000 276 -0.5896 2.00000 277 -0.5863 2.00000 278 -0.5858 2.00000 279 -0.5004 2.00000 280 -0.4758 2.00000 281 4.5313 0.00000 282 5.5133 0.00000 283 5.7787 0.00000 284 6.1779 0.00000 285 6.2871 0.00000 286 6.4610 0.00000 287 6.5512 0.00000 288 6.6084 0.00000 289 6.6693 0.00000 290 6.7206 0.00000 291 7.0054 0.00000 292 7.0069 0.00000 293 7.0288 0.00000 294 7.1568 0.00000 295 7.2396 0.00000 296 7.2973 0.00000 297 7.3752 0.00000 298 7.3882 0.00000 299 7.4941 0.00000 300 7.5676 0.00000 301 7.6282 0.00000 302 7.6770 0.00000 303 7.6840 0.00000 304 7.7396 0.00000 305 7.7481 0.00000 306 7.8159 0.00000 307 7.8909 0.00000 308 7.8987 0.00000 309 7.9116 0.00000 310 7.9637 0.00000 311 7.9828 0.00000 312 8.0522 0.00000 313 8.0775 0.00000 314 8.1170 0.00000 315 8.1680 0.00000 316 8.1899 0.00000 317 8.1916 0.00000 318 8.2037 0.00000 319 8.2040 0.00000 320 8.2181 0.00000 321 8.2612 0.00000 322 8.2769 0.00000 323 8.3839 0.00000 324 8.4187 0.00000 325 8.4451 0.00000 326 8.4630 0.00000 327 8.4910 0.00000 328 8.5007 0.00000 329 8.5205 0.00000 330 8.6614 0.00000 331 8.7024 0.00000 332 8.7139 0.00000 333 8.7214 0.00000 334 8.7346 0.00000 335 8.7807 0.00000 336 8.8114 0.00000 337 8.8284 0.00000 338 8.8443 0.00000 339 8.8594 0.00000 340 8.8905 0.00000 341 8.9495 0.00000 342 8.9589 0.00000 343 8.9879 0.00000 344 8.9992 0.00000 345 9.0422 0.00000 346 9.0665 0.00000 347 9.0714 0.00000 348 9.0885 0.00000 349 9.1587 0.00000 350 9.1822 0.00000 351 9.1990 0.00000 352 9.2415 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9724 2.00000 2 -27.9724 2.00000 3 -27.7628 2.00000 4 -27.7628 2.00000 5 -27.6377 2.00000 6 -27.6377 2.00000 7 -27.6306 2.00000 8 -27.6306 2.00000 9 -23.3882 2.00000 10 -23.3791 2.00000 11 -23.3237 2.00000 12 -23.3180 2.00000 13 -23.1809 2.00000 14 -23.1721 2.00000 15 -23.1163 2.00000 16 -23.1113 2.00000 17 -20.5698 2.00000 18 -20.5613 2.00000 19 -20.2160 2.00000 20 -20.2011 2.00000 21 -19.8061 2.00000 22 -19.8030 2.00000 23 -19.7879 2.00000 24 -19.7814 2.00000 25 -19.7094 2.00000 26 -19.7053 2.00000 27 -19.6933 2.00000 28 -19.6912 2.00000 29 -19.6894 2.00000 30 -19.6852 2.00000 31 -19.6336 2.00000 32 -19.6278 2.00000 33 -19.5704 2.00000 34 -19.5687 2.00000 35 -19.4459 2.00000 36 -19.4289 2.00000 37 -19.3291 2.00000 38 -19.3193 2.00000 39 -19.2047 2.00000 40 -19.1749 2.00000 41 -19.1484 2.00000 42 -19.1242 2.00000 43 -19.1112 2.00000 44 -19.1009 2.00000 45 -19.0865 2.00000 46 -19.0827 2.00000 47 -19.0728 2.00000 48 -19.0507 2.00000 49 -19.0274 2.00000 50 -19.0246 2.00000 51 -19.0105 2.00000 52 -19.0076 2.00000 53 -18.9843 2.00000 54 -18.9782 2.00000 55 -18.9185 2.00000 56 -18.8995 2.00000 57 -18.8937 2.00000 58 -18.8842 2.00000 59 -18.8593 2.00000 60 -18.8422 2.00000 61 -18.8026 2.00000 62 -18.7831 2.00000 63 -13.4814 2.00000 64 -13.4814 2.00000 65 -13.0534 2.00000 66 -13.0523 2.00000 67 -12.9742 2.00000 68 -12.9732 2.00000 69 -12.8440 2.00000 70 -12.8429 2.00000 71 -11.4972 2.00000 72 -11.4967 2.00000 73 -11.4759 2.00000 74 -11.4749 2.00000 75 -11.4460 2.00000 76 -11.4458 2.00000 77 -11.2978 2.00000 78 -11.2977 2.00000 79 -11.2711 2.00000 80 -11.2705 2.00000 81 -11.2605 2.00000 82 -11.2600 2.00000 83 -11.2282 2.00000 84 -11.2281 2.00000 85 -11.1842 2.00000 86 -11.1840 2.00000 87 -11.1506 2.00000 88 -11.1505 2.00000 89 -11.1370 2.00000 90 -11.1363 2.00000 91 -11.1315 2.00000 92 -11.1311 2.00000 93 -11.1174 2.00000 94 -11.1173 2.00000 95 -9.4180 2.00000 96 -9.3726 2.00000 97 -9.1812 2.00000 98 -9.1201 2.00000 99 -9.0058 2.00000 100 -8.9473 2.00000 101 -8.7809 2.00000 102 -8.7418 2.00000 103 -8.3437 2.00000 104 -8.3240 2.00000 105 -8.1593 2.00000 106 -8.1317 2.00000 107 -7.8191 2.00000 108 -7.8141 2.00000 109 -7.8065 2.00000 110 -7.7472 2.00000 111 -7.6445 2.00000 112 -7.6371 2.00000 113 -7.5628 2.00000 114 -7.5491 2.00000 115 -7.5256 2.00000 116 -7.5142 2.00000 117 -7.4920 2.00000 118 -7.4817 2.00000 119 -7.4347 2.00000 120 -7.4316 2.00000 121 -7.3547 2.00000 122 -7.2934 2.00000 123 -7.2542 2.00000 124 -7.1671 2.00000 125 -7.1027 2.00000 126 -6.9962 2.00000 127 -6.9696 2.00000 128 -6.9424 2.00000 129 -6.6964 2.00000 130 -6.6822 2.00000 131 -6.6818 2.00000 132 -6.6233 2.00000 133 -6.5551 2.00000 134 -6.5529 2.00000 135 -6.4884 2.00000 136 -6.4634 2.00000 137 -6.4071 2.00000 138 -6.3967 2.00000 139 -6.2607 2.00000 140 -6.2512 2.00000 141 -6.2240 2.00000 142 -6.2111 2.00000 143 -6.1339 2.00000 144 -6.1333 2.00000 145 -6.0270 2.00000 146 -5.9871 2.00000 147 -5.8124 2.00000 148 -5.7767 2.00000 149 -5.4942 2.00000 150 -5.4926 2.00000 151 -5.4187 2.00000 152 -5.3312 2.00000 153 -5.2977 2.00000 154 -5.2894 2.00000 155 -4.9058 2.00000 156 -4.8968 2.00000 157 -4.8277 2.00000 158 -4.7278 2.00000 159 -4.6580 2.00000 160 -4.6019 2.00000 161 -4.5644 2.00000 162 -4.4493 2.00000 163 -4.4350 2.00000 164 -4.3187 2.00000 165 -4.2383 2.00000 166 -4.2084 2.00000 167 -4.0671 2.00000 168 -4.0534 2.00000 169 -3.9136 2.00000 170 -3.7489 2.00000 171 -3.6153 2.00000 172 -3.6121 2.00000 173 -3.5657 2.00000 174 -3.5369 2.00000 175 -3.4976 2.00000 176 -3.4897 2.00000 177 -3.4490 2.00000 178 -3.4465 2.00000 179 -3.4247 2.00000 180 -3.4096 2.00000 181 -3.3310 2.00000 182 -3.3090 2.00000 183 -3.2748 2.00000 184 -3.2295 2.00000 185 -3.1979 2.00000 186 -3.1926 2.00000 187 -3.1597 2.00000 188 -3.1595 2.00000 189 -3.1145 2.00000 190 -3.0979 2.00000 191 -3.0390 2.00000 192 -3.0241 2.00000 193 -2.9987 2.00000 194 -2.9728 2.00000 195 -2.9474 2.00000 196 -2.9249 2.00000 197 -2.9098 2.00000 198 -2.9022 2.00000 199 -2.8232 2.00000 200 -2.7881 2.00000 201 -2.7053 2.00000 202 -2.6960 2.00000 203 -2.6281 2.00000 204 -2.6245 2.00000 205 -2.5959 2.00000 206 -2.5953 2.00000 207 -2.5261 2.00000 208 -2.5077 2.00000 209 -2.4654 2.00000 210 -2.4297 2.00000 211 -2.3610 2.00000 212 -2.3515 2.00000 213 -2.3464 2.00000 214 -2.3067 2.00000 215 -2.2900 2.00000 216 -2.2833 2.00000 217 -2.2590 2.00000 218 -2.2261 2.00000 219 -2.0778 2.00000 220 -2.0569 2.00000 221 -2.0467 2.00000 222 -2.0187 2.00000 223 -1.8931 2.00000 224 -1.8265 2.00000 225 -1.8106 2.00000 226 -1.7691 2.00000 227 -1.7642 2.00000 228 -1.6913 2.00000 229 -1.6719 2.00000 230 -1.6556 2.00000 231 -1.6539 2.00000 232 -1.6528 2.00000 233 -1.6295 2.00000 234 -1.6040 2.00000 235 -1.5427 2.00000 236 -1.5340 2.00000 237 -1.5129 2.00000 238 -1.4314 2.00000 239 -1.3968 2.00000 240 -1.3734 2.00000 241 -1.3478 2.00000 242 -1.3361 2.00000 243 -1.2762 2.00000 244 -1.2641 2.00000 245 -1.2241 2.00000 246 -1.1579 2.00000 247 -1.1315 2.00000 248 -1.1152 2.00000 249 -1.0775 2.00000 250 -1.0464 2.00000 251 -1.0460 2.00000 252 -1.0358 2.00000 253 -1.0096 2.00000 254 -1.0093 2.00000 255 -0.9796 2.00000 256 -0.9715 2.00000 257 -0.9569 2.00000 258 -0.9290 2.00000 259 -0.9075 2.00000 260 -0.8980 2.00000 261 -0.8896 2.00000 262 -0.8824 2.00000 263 -0.8728 2.00000 264 -0.8326 2.00000 265 -0.8132 2.00000 266 -0.8034 2.00000 267 -0.7958 2.00000 268 -0.7919 2.00000 269 -0.7723 2.00000 270 -0.7443 2.00000 271 -0.7355 2.00000 272 -0.7256 2.00000 273 -0.7072 2.00000 274 -0.6993 2.00000 275 -0.6450 2.00000 276 -0.5960 2.00000 277 -0.5860 2.00000 278 -0.5477 2.00000 279 -0.5039 2.00000 280 -0.4878 2.00000 281 4.8541 0.00000 282 5.0221 0.00000 283 5.8991 0.00000 284 6.0467 0.00000 285 6.3296 0.00000 286 6.3769 0.00000 287 6.4979 0.00000 288 6.6548 0.00000 289 6.7119 0.00000 290 6.9199 0.00000 291 6.9205 0.00000 292 7.0556 0.00000 293 7.1716 0.00000 294 7.1988 0.00000 295 7.2873 0.00000 296 7.3166 0.00000 297 7.3525 0.00000 298 7.4579 0.00000 299 7.5066 0.00000 300 7.5455 0.00000 301 7.5799 0.00000 302 7.6298 0.00000 303 7.6729 0.00000 304 7.7186 0.00000 305 7.7485 0.00000 306 7.7695 0.00000 307 7.8310 0.00000 308 7.9019 0.00000 309 7.9650 0.00000 310 7.9727 0.00000 311 7.9777 0.00000 312 8.0180 0.00000 313 8.0345 0.00000 314 8.1041 0.00000 315 8.1334 0.00000 316 8.1512 0.00000 317 8.1537 0.00000 318 8.1941 0.00000 319 8.2120 0.00000 320 8.2370 0.00000 321 8.2738 0.00000 322 8.3053 0.00000 323 8.3996 0.00000 324 8.4411 0.00000 325 8.4696 0.00000 326 8.4844 0.00000 327 8.5215 0.00000 328 8.5431 0.00000 329 8.5663 0.00000 330 8.5960 0.00000 331 8.6190 0.00000 332 8.6737 0.00000 333 8.7031 0.00000 334 8.7463 0.00000 335 8.7518 0.00000 336 8.7965 0.00000 337 8.8360 0.00000 338 8.8408 0.00000 339 8.8750 0.00000 340 8.8777 0.00000 341 8.9210 0.00000 342 8.9306 0.00000 343 8.9552 0.00000 344 9.0234 0.00000 345 9.0733 0.00000 346 9.0904 0.00000 347 9.1099 0.00000 348 9.1300 0.00000 349 9.1837 0.00000 350 9.1976 0.00000 351 9.2128 0.00000 352 9.2149 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9724 2.00000 2 -27.9724 2.00000 3 -27.7628 2.00000 4 -27.7628 2.00000 5 -27.6377 2.00000 6 -27.6377 2.00000 7 -27.6306 2.00000 8 -27.6306 2.00000 9 -23.3873 2.00000 10 -23.3799 2.00000 11 -23.3248 2.00000 12 -23.3171 2.00000 13 -23.1815 2.00000 14 -23.1715 2.00000 15 -23.1157 2.00000 16 -23.1120 2.00000 17 -20.5698 2.00000 18 -20.5613 2.00000 19 -20.2159 2.00000 20 -20.2011 2.00000 21 -19.8078 2.00000 22 -19.8024 2.00000 23 -19.7844 2.00000 24 -19.7835 2.00000 25 -19.7152 2.00000 26 -19.7017 2.00000 27 -19.7000 2.00000 28 -19.6931 2.00000 29 -19.6822 2.00000 30 -19.6793 2.00000 31 -19.6380 2.00000 32 -19.6282 2.00000 33 -19.5725 2.00000 34 -19.5651 2.00000 35 -19.4459 2.00000 36 -19.4291 2.00000 37 -19.3301 2.00000 38 -19.3182 2.00000 39 -19.2038 2.00000 40 -19.1788 2.00000 41 -19.1531 2.00000 42 -19.1174 2.00000 43 -19.1117 2.00000 44 -19.0967 2.00000 45 -19.0858 2.00000 46 -19.0837 2.00000 47 -19.0753 2.00000 48 -19.0543 2.00000 49 -19.0265 2.00000 50 -19.0187 2.00000 51 -19.0149 2.00000 52 -19.0017 2.00000 53 -18.9933 2.00000 54 -18.9758 2.00000 55 -18.9158 2.00000 56 -18.9003 2.00000 57 -18.8953 2.00000 58 -18.8836 2.00000 59 -18.8592 2.00000 60 -18.8426 2.00000 61 -18.8030 2.00000 62 -18.7828 2.00000 63 -13.4820 2.00000 64 -13.4809 2.00000 65 -13.0538 2.00000 66 -13.0519 2.00000 67 -12.9736 2.00000 68 -12.9736 2.00000 69 -12.8446 2.00000 70 -12.8422 2.00000 71 -11.4975 2.00000 72 -11.4965 2.00000 73 -11.4757 2.00000 74 -11.4750 2.00000 75 -11.4460 2.00000 76 -11.4459 2.00000 77 -11.2988 2.00000 78 -11.2966 2.00000 79 -11.2708 2.00000 80 -11.2690 2.00000 81 -11.2616 2.00000 82 -11.2615 2.00000 83 -11.2306 2.00000 84 -11.2251 2.00000 85 -11.1853 2.00000 86 -11.1841 2.00000 87 -11.1518 2.00000 88 -11.1490 2.00000 89 -11.1370 2.00000 90 -11.1357 2.00000 91 -11.1343 2.00000 92 -11.1287 2.00000 93 -11.1175 2.00000 94 -11.1174 2.00000 95 -9.4660 2.00000 96 -9.2519 2.00000 97 -9.2008 2.00000 98 -9.1278 2.00000 99 -9.0615 2.00000 100 -8.9229 2.00000 101 -8.8910 2.00000 102 -8.6349 2.00000 103 -8.3435 2.00000 104 -8.3286 2.00000 105 -8.1612 2.00000 106 -8.1314 2.00000 107 -7.8176 2.00000 108 -7.8152 2.00000 109 -7.8048 2.00000 110 -7.7542 2.00000 111 -7.6679 2.00000 112 -7.5825 2.00000 113 -7.5570 2.00000 114 -7.5533 2.00000 115 -7.5482 2.00000 116 -7.4992 2.00000 117 -7.4968 2.00000 118 -7.4956 2.00000 119 -7.4312 2.00000 120 -7.4186 2.00000 121 -7.3643 2.00000 122 -7.3140 2.00000 123 -7.2830 2.00000 124 -7.1672 2.00000 125 -7.0824 2.00000 126 -6.9786 2.00000 127 -6.9764 2.00000 128 -6.8902 2.00000 129 -6.7845 2.00000 130 -6.7501 2.00000 131 -6.5968 2.00000 132 -6.5827 2.00000 133 -6.5731 2.00000 134 -6.5040 2.00000 135 -6.5020 2.00000 136 -6.4673 2.00000 137 -6.4363 2.00000 138 -6.4075 2.00000 139 -6.2751 2.00000 140 -6.2334 2.00000 141 -6.2251 2.00000 142 -6.1974 2.00000 143 -6.1473 2.00000 144 -6.1261 2.00000 145 -6.0384 2.00000 146 -5.9727 2.00000 147 -5.8039 2.00000 148 -5.7885 2.00000 149 -5.4920 2.00000 150 -5.4822 2.00000 151 -5.4207 2.00000 152 -5.3526 2.00000 153 -5.3310 2.00000 154 -5.2401 2.00000 155 -4.9284 2.00000 156 -4.8768 2.00000 157 -4.7751 2.00000 158 -4.7649 2.00000 159 -4.6902 2.00000 160 -4.5826 2.00000 161 -4.5395 2.00000 162 -4.5180 2.00000 163 -4.3905 2.00000 164 -4.3305 2.00000 165 -4.2286 2.00000 166 -4.2275 2.00000 167 -4.0557 2.00000 168 -4.0546 2.00000 169 -3.9162 2.00000 170 -3.7307 2.00000 171 -3.6414 2.00000 172 -3.6242 2.00000 173 -3.5581 2.00000 174 -3.5423 2.00000 175 -3.5123 2.00000 176 -3.4758 2.00000 177 -3.4483 2.00000 178 -3.4439 2.00000 179 -3.4391 2.00000 180 -3.3931 2.00000 181 -3.3288 2.00000 182 -3.3113 2.00000 183 -3.2760 2.00000 184 -3.2537 2.00000 185 -3.2280 2.00000 186 -3.1743 2.00000 187 -3.1530 2.00000 188 -3.1341 2.00000 189 -3.1091 2.00000 190 -3.0921 2.00000 191 -3.0178 2.00000 192 -3.0146 2.00000 193 -3.0132 2.00000 194 -2.9625 2.00000 195 -2.9449 2.00000 196 -2.9346 2.00000 197 -2.9090 2.00000 198 -2.8994 2.00000 199 -2.8089 2.00000 200 -2.7771 2.00000 201 -2.6989 2.00000 202 -2.6487 2.00000 203 -2.6371 2.00000 204 -2.6203 2.00000 205 -2.6141 2.00000 206 -2.6025 2.00000 207 -2.5893 2.00000 208 -2.4816 2.00000 209 -2.4591 2.00000 210 -2.4300 2.00000 211 -2.3955 2.00000 212 -2.3651 2.00000 213 -2.3317 2.00000 214 -2.3070 2.00000 215 -2.2781 2.00000 216 -2.2583 2.00000 217 -2.2513 2.00000 218 -2.2408 2.00000 219 -2.0877 2.00000 220 -2.0700 2.00000 221 -2.0549 2.00000 222 -1.9550 2.00000 223 -1.9477 2.00000 224 -1.8426 2.00000 225 -1.8207 2.00000 226 -1.7664 2.00000 227 -1.7458 2.00000 228 -1.7235 2.00000 229 -1.6598 2.00000 230 -1.6589 2.00000 231 -1.6420 2.00000 232 -1.6293 2.00000 233 -1.6130 2.00000 234 -1.5960 2.00000 235 -1.5651 2.00000 236 -1.5472 2.00000 237 -1.5005 2.00000 238 -1.4221 2.00000 239 -1.4047 2.00000 240 -1.3646 2.00000 241 -1.3506 2.00000 242 -1.3393 2.00000 243 -1.3188 2.00000 244 -1.2644 2.00000 245 -1.2415 2.00000 246 -1.1594 2.00000 247 -1.1178 2.00000 248 -1.0823 2.00000 249 -1.0574 2.00000 250 -1.0553 2.00000 251 -1.0452 2.00000 252 -1.0380 2.00000 253 -1.0222 2.00000 254 -1.0114 2.00000 255 -0.9675 2.00000 256 -0.9654 2.00000 257 -0.9450 2.00000 258 -0.9202 2.00000 259 -0.9187 2.00000 260 -0.8983 2.00000 261 -0.8873 2.00000 262 -0.8867 2.00000 263 -0.8484 2.00000 264 -0.8360 2.00000 265 -0.8310 2.00000 266 -0.8114 2.00000 267 -0.8030 2.00000 268 -0.8024 2.00000 269 -0.7880 2.00000 270 -0.7473 2.00000 271 -0.7313 2.00000 272 -0.7086 2.00000 273 -0.7061 2.00000 274 -0.7034 2.00000 275 -0.6488 2.00000 276 -0.6116 2.00000 277 -0.5835 2.00000 278 -0.5511 2.00000 279 -0.4891 2.00000 280 -0.4848 2.00000 281 5.0137 0.00000 282 5.2588 0.00000 283 5.2599 0.00000 284 6.0550 0.00000 285 6.2761 0.00000 286 6.4282 0.00000 287 6.6029 0.00000 288 6.7129 0.00000 289 6.7349 0.00000 290 6.8247 0.00000 291 7.0393 0.00000 292 7.0876 0.00000 293 7.1745 0.00000 294 7.2338 0.00000 295 7.3082 0.00000 296 7.3763 0.00000 297 7.4583 0.00000 298 7.4669 0.00000 299 7.4828 0.00000 300 7.4860 0.00000 301 7.5550 0.00000 302 7.6687 0.00000 303 7.6791 0.00000 304 7.7604 0.00000 305 7.7851 0.00000 306 7.7955 0.00000 307 7.8265 0.00000 308 7.8707 0.00000 309 7.8933 0.00000 310 7.9346 0.00000 311 7.9593 0.00000 312 7.9855 0.00000 313 8.0247 0.00000 314 8.0761 0.00000 315 8.1022 0.00000 316 8.1851 0.00000 317 8.1956 0.00000 318 8.2172 0.00000 319 8.2285 0.00000 320 8.2544 0.00000 321 8.3025 0.00000 322 8.3318 0.00000 323 8.3552 0.00000 324 8.4292 0.00000 325 8.4388 0.00000 326 8.4774 0.00000 327 8.4954 0.00000 328 8.5321 0.00000 329 8.5795 0.00000 330 8.5985 0.00000 331 8.6088 0.00000 332 8.6519 0.00000 333 8.7050 0.00000 334 8.7107 0.00000 335 8.7433 0.00000 336 8.7841 0.00000 337 8.8015 0.00000 338 8.8017 0.00000 339 8.8054 0.00000 340 8.9355 0.00000 341 8.9392 0.00000 342 8.9556 0.00000 343 8.9621 0.00000 344 8.9848 0.00000 345 9.0521 0.00000 346 9.0649 0.00000 347 9.0754 0.00000 348 9.1218 0.00000 349 9.1799 0.00000 350 9.2028 0.00000 351 9.2585 0.00000 352 9.2745 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9724 2.00000 2 -27.9724 2.00000 3 -27.7628 2.00000 4 -27.7628 2.00000 5 -27.6377 2.00000 6 -27.6377 2.00000 7 -27.6306 2.00000 8 -27.6306 2.00000 9 -23.3886 2.00000 10 -23.3777 2.00000 11 -23.3226 2.00000 12 -23.3187 2.00000 13 -23.1807 2.00000 14 -23.1730 2.00000 15 -23.1171 2.00000 16 -23.1108 2.00000 17 -20.5669 2.00000 18 -20.5641 2.00000 19 -20.2118 2.00000 20 -20.2053 2.00000 21 -19.8174 2.00000 22 -19.8085 2.00000 23 -19.8006 2.00000 24 -19.7555 2.00000 25 -19.7084 2.00000 26 -19.7075 2.00000 27 -19.6973 2.00000 28 -19.6931 2.00000 29 -19.6901 2.00000 30 -19.6596 2.00000 31 -19.6362 2.00000 32 -19.6306 2.00000 33 -19.5719 2.00000 34 -19.5689 2.00000 35 -19.4752 2.00000 36 -19.3963 2.00000 37 -19.3498 2.00000 38 -19.2978 2.00000 39 -19.2012 2.00000 40 -19.1688 2.00000 41 -19.1451 2.00000 42 -19.1304 2.00000 43 -19.1004 2.00000 44 -19.0966 2.00000 45 -19.0918 2.00000 46 -19.0879 2.00000 47 -19.0872 2.00000 48 -19.0501 2.00000 49 -19.0333 2.00000 50 -19.0298 2.00000 51 -19.0087 2.00000 52 -19.0041 2.00000 53 -18.9848 2.00000 54 -18.9759 2.00000 55 -18.9184 2.00000 56 -18.9010 2.00000 57 -18.8986 2.00000 58 -18.8831 2.00000 59 -18.8586 2.00000 60 -18.8410 2.00000 61 -18.8018 2.00000 62 -18.7829 2.00000 63 -13.4853 2.00000 64 -13.4849 2.00000 65 -13.0466 2.00000 66 -13.0449 2.00000 67 -12.9753 2.00000 68 -12.9734 2.00000 69 -12.8445 2.00000 70 -12.8421 2.00000 71 -11.4985 2.00000 72 -11.4975 2.00000 73 -11.4765 2.00000 74 -11.4748 2.00000 75 -11.4518 2.00000 76 -11.4513 2.00000 77 -11.2948 2.00000 78 -11.2923 2.00000 79 -11.2723 2.00000 80 -11.2682 2.00000 81 -11.2619 2.00000 82 -11.2601 2.00000 83 -11.2321 2.00000 84 -11.2266 2.00000 85 -11.1856 2.00000 86 -11.1825 2.00000 87 -11.1516 2.00000 88 -11.1492 2.00000 89 -11.1373 2.00000 90 -11.1365 2.00000 91 -11.1328 2.00000 92 -11.1295 2.00000 93 -11.1174 2.00000 94 -11.1163 2.00000 95 -9.3502 2.00000 96 -9.2848 2.00000 97 -9.1354 2.00000 98 -9.1241 2.00000 99 -9.0182 2.00000 100 -8.9928 2.00000 101 -8.9093 2.00000 102 -8.8295 2.00000 103 -8.3372 2.00000 104 -8.3313 2.00000 105 -8.1539 2.00000 106 -8.1490 2.00000 107 -7.8082 2.00000 108 -7.8075 2.00000 109 -7.8055 2.00000 110 -7.7872 2.00000 111 -7.6405 2.00000 112 -7.6245 2.00000 113 -7.5530 2.00000 114 -7.5485 2.00000 115 -7.5252 2.00000 116 -7.4940 2.00000 117 -7.4931 2.00000 118 -7.4878 2.00000 119 -7.4750 2.00000 120 -7.4049 2.00000 121 -7.3607 2.00000 122 -7.2806 2.00000 123 -7.2639 2.00000 124 -7.1927 2.00000 125 -7.0756 2.00000 126 -6.9895 2.00000 127 -6.8978 2.00000 128 -6.8671 2.00000 129 -6.7580 2.00000 130 -6.7186 2.00000 131 -6.6368 2.00000 132 -6.5886 2.00000 133 -6.5532 2.00000 134 -6.4982 2.00000 135 -6.4974 2.00000 136 -6.4081 2.00000 137 -6.3860 2.00000 138 -6.3739 2.00000 139 -6.3268 2.00000 140 -6.3126 2.00000 141 -6.2894 2.00000 142 -6.1877 2.00000 143 -6.1790 2.00000 144 -6.1516 2.00000 145 -6.0016 2.00000 146 -5.9992 2.00000 147 -5.8178 2.00000 148 -5.7555 2.00000 149 -5.5118 2.00000 150 -5.5045 2.00000 151 -5.4191 2.00000 152 -5.3293 2.00000 153 -5.2614 2.00000 154 -5.2367 2.00000 155 -4.9641 2.00000 156 -4.8803 2.00000 157 -4.8440 2.00000 158 -4.6793 2.00000 159 -4.6712 2.00000 160 -4.6488 2.00000 161 -4.5397 2.00000 162 -4.4655 2.00000 163 -4.3928 2.00000 164 -4.3445 2.00000 165 -4.2098 2.00000 166 -4.2087 2.00000 167 -4.0773 2.00000 168 -4.0369 2.00000 169 -3.8722 2.00000 170 -3.8580 2.00000 171 -3.6500 2.00000 172 -3.5746 2.00000 173 -3.5712 2.00000 174 -3.5658 2.00000 175 -3.5017 2.00000 176 -3.4709 2.00000 177 -3.4543 2.00000 178 -3.4417 2.00000 179 -3.4369 2.00000 180 -3.3907 2.00000 181 -3.2405 2.00000 182 -3.2188 2.00000 183 -3.2174 2.00000 184 -3.2137 2.00000 185 -3.2046 2.00000 186 -3.1916 2.00000 187 -3.1581 2.00000 188 -3.1320 2.00000 189 -3.1077 2.00000 190 -3.0944 2.00000 191 -3.0769 2.00000 192 -3.0289 2.00000 193 -3.0145 2.00000 194 -2.9789 2.00000 195 -2.9514 2.00000 196 -2.9139 2.00000 197 -2.8714 2.00000 198 -2.8680 2.00000 199 -2.8598 2.00000 200 -2.7995 2.00000 201 -2.7244 2.00000 202 -2.6955 2.00000 203 -2.6779 2.00000 204 -2.6743 2.00000 205 -2.6420 2.00000 206 -2.6033 2.00000 207 -2.5850 2.00000 208 -2.5506 2.00000 209 -2.4620 2.00000 210 -2.4385 2.00000 211 -2.4215 2.00000 212 -2.3959 2.00000 213 -2.3280 2.00000 214 -2.2851 2.00000 215 -2.2580 2.00000 216 -2.2521 2.00000 217 -2.2046 2.00000 218 -2.1952 2.00000 219 -2.0864 2.00000 220 -2.0857 2.00000 221 -1.9746 2.00000 222 -1.9414 2.00000 223 -1.8419 2.00000 224 -1.8146 2.00000 225 -1.8087 2.00000 226 -1.7921 2.00000 227 -1.7854 2.00000 228 -1.6931 2.00000 229 -1.6851 2.00000 230 -1.6620 2.00000 231 -1.6558 2.00000 232 -1.6353 2.00000 233 -1.6247 2.00000 234 -1.6106 2.00000 235 -1.6080 2.00000 236 -1.5597 2.00000 237 -1.5143 2.00000 238 -1.4768 2.00000 239 -1.3765 2.00000 240 -1.3697 2.00000 241 -1.3625 2.00000 242 -1.3221 2.00000 243 -1.2552 2.00000 244 -1.2462 2.00000 245 -1.1653 2.00000 246 -1.1578 2.00000 247 -1.1488 2.00000 248 -1.1235 2.00000 249 -1.0912 2.00000 250 -1.0528 2.00000 251 -1.0456 2.00000 252 -1.0397 2.00000 253 -1.0216 2.00000 254 -1.0088 2.00000 255 -0.9987 2.00000 256 -0.9719 2.00000 257 -0.9612 2.00000 258 -0.9369 2.00000 259 -0.9231 2.00000 260 -0.9019 2.00000 261 -0.8954 2.00000 262 -0.8933 2.00000 263 -0.8699 2.00000 264 -0.8436 2.00000 265 -0.8317 2.00000 266 -0.8111 2.00000 267 -0.8029 2.00000 268 -0.7951 2.00000 269 -0.7764 2.00000 270 -0.7737 2.00000 271 -0.7571 2.00000 272 -0.7360 2.00000 273 -0.7239 2.00000 274 -0.6618 2.00000 275 -0.6175 2.00000 276 -0.5953 2.00000 277 -0.5809 2.00000 278 -0.5802 2.00000 279 -0.4996 2.00000 280 -0.4701 2.00000 281 5.0790 0.00000 282 5.2380 0.00000 283 5.9702 0.00000 284 6.0697 0.00000 285 6.0736 0.00000 286 6.1693 0.00000 287 6.6330 0.00000 288 6.6673 0.00000 289 6.7271 0.00000 290 6.8751 0.00000 291 6.9174 0.00000 292 7.0179 0.00000 293 7.0270 0.00000 294 7.0542 0.00000 295 7.2600 0.00000 296 7.3009 0.00000 297 7.3181 0.00000 298 7.4433 0.00000 299 7.4448 0.00000 300 7.5408 0.00000 301 7.5739 0.00000 302 7.5814 0.00000 303 7.6347 0.00000 304 7.7297 0.00000 305 7.7313 0.00000 306 7.7350 0.00000 307 7.8735 0.00000 308 7.8990 0.00000 309 7.9223 0.00000 310 7.9473 0.00000 311 8.0017 0.00000 312 8.0344 0.00000 313 8.0592 0.00000 314 8.0678 0.00000 315 8.0876 0.00000 316 8.1229 0.00000 317 8.1696 0.00000 318 8.2089 0.00000 319 8.2779 0.00000 320 8.2814 0.00000 321 8.3194 0.00000 322 8.3482 0.00000 323 8.4314 0.00000 324 8.4318 0.00000 325 8.5172 0.00000 326 8.5315 0.00000 327 8.5457 0.00000 328 8.5467 0.00000 329 8.5533 0.00000 330 8.6848 0.00000 331 8.6927 0.00000 332 8.7232 0.00000 333 8.7245 0.00000 334 8.7373 0.00000 335 8.8240 0.00000 336 8.8342 0.00000 337 8.8394 0.00000 338 8.8561 0.00000 339 8.9162 0.00000 340 8.9290 0.00000 341 8.9724 0.00000 342 8.9759 0.00000 343 8.9868 0.00000 344 9.0456 0.00000 345 9.0694 0.00000 346 9.1213 0.00000 347 9.1229 0.00000 348 9.1283 0.00000 349 9.1481 0.00000 350 9.1756 0.00000 351 9.2596 0.00000 352 9.2803 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9724 2.00000 2 -27.9724 2.00000 3 -27.7628 2.00000 4 -27.7628 2.00000 5 -27.6377 2.00000 6 -27.6377 2.00000 7 -27.6306 2.00000 8 -27.6306 2.00000 9 -23.3878 2.00000 10 -23.3786 2.00000 11 -23.3236 2.00000 12 -23.3178 2.00000 13 -23.1814 2.00000 14 -23.1725 2.00000 15 -23.1165 2.00000 16 -23.1115 2.00000 17 -20.5671 2.00000 18 -20.5642 2.00000 19 -20.2119 2.00000 20 -20.2055 2.00000 21 -19.8263 2.00000 22 -19.8046 2.00000 23 -19.7900 2.00000 24 -19.7577 2.00000 25 -19.7213 2.00000 26 -19.7024 2.00000 27 -19.6923 2.00000 28 -19.6923 2.00000 29 -19.6914 2.00000 30 -19.6639 2.00000 31 -19.6332 2.00000 32 -19.6316 2.00000 33 -19.5703 2.00000 34 -19.5701 2.00000 35 -19.4741 2.00000 36 -19.3977 2.00000 37 -19.3502 2.00000 38 -19.2954 2.00000 39 -19.2009 2.00000 40 -19.1746 2.00000 41 -19.1484 2.00000 42 -19.1250 2.00000 43 -19.1001 2.00000 44 -19.0973 2.00000 45 -19.0933 2.00000 46 -19.0885 2.00000 47 -19.0825 2.00000 48 -19.0503 2.00000 49 -19.0372 2.00000 50 -19.0261 2.00000 51 -19.0100 2.00000 52 -19.0020 2.00000 53 -18.9884 2.00000 54 -18.9745 2.00000 55 -18.9194 2.00000 56 -18.9004 2.00000 57 -18.8952 2.00000 58 -18.8854 2.00000 59 -18.8589 2.00000 60 -18.8417 2.00000 61 -18.8021 2.00000 62 -18.7828 2.00000 63 -13.4852 2.00000 64 -13.4850 2.00000 65 -13.0463 2.00000 66 -13.0452 2.00000 67 -12.9746 2.00000 68 -12.9740 2.00000 69 -12.8434 2.00000 70 -12.8430 2.00000 71 -11.4983 2.00000 72 -11.4979 2.00000 73 -11.4761 2.00000 74 -11.4752 2.00000 75 -11.4517 2.00000 76 -11.4513 2.00000 77 -11.2935 2.00000 78 -11.2935 2.00000 79 -11.2717 2.00000 80 -11.2708 2.00000 81 -11.2606 2.00000 82 -11.2600 2.00000 83 -11.2295 2.00000 84 -11.2295 2.00000 85 -11.1840 2.00000 86 -11.1838 2.00000 87 -11.1506 2.00000 88 -11.1504 2.00000 89 -11.1372 2.00000 90 -11.1368 2.00000 91 -11.1312 2.00000 92 -11.1311 2.00000 93 -11.1169 2.00000 94 -11.1167 2.00000 95 -9.3554 2.00000 96 -9.2700 2.00000 97 -9.1392 2.00000 98 -9.1170 2.00000 99 -9.0221 2.00000 100 -8.9980 2.00000 101 -8.9237 2.00000 102 -8.8189 2.00000 103 -8.3373 2.00000 104 -8.3319 2.00000 105 -8.1540 2.00000 106 -8.1470 2.00000 107 -7.8132 2.00000 108 -7.8095 2.00000 109 -7.8055 2.00000 110 -7.7733 2.00000 111 -7.6515 2.00000 112 -7.6326 2.00000 113 -7.5591 2.00000 114 -7.5353 2.00000 115 -7.5297 2.00000 116 -7.5016 2.00000 117 -7.4881 2.00000 118 -7.4863 2.00000 119 -7.4408 2.00000 120 -7.4192 2.00000 121 -7.3586 2.00000 122 -7.2806 2.00000 123 -7.2766 2.00000 124 -7.1594 2.00000 125 -7.1395 2.00000 126 -6.9793 2.00000 127 -6.8993 2.00000 128 -6.8680 2.00000 129 -6.7075 2.00000 130 -6.6941 2.00000 131 -6.6662 2.00000 132 -6.6355 2.00000 133 -6.5180 2.00000 134 -6.5146 2.00000 135 -6.5069 2.00000 136 -6.4206 2.00000 137 -6.3799 2.00000 138 -6.3562 2.00000 139 -6.3408 2.00000 140 -6.3146 2.00000 141 -6.2436 2.00000 142 -6.1863 2.00000 143 -6.1862 2.00000 144 -6.1791 2.00000 145 -6.0138 2.00000 146 -5.9833 2.00000 147 -5.8019 2.00000 148 -5.7723 2.00000 149 -5.5051 2.00000 150 -5.4870 2.00000 151 -5.4213 2.00000 152 -5.3287 2.00000 153 -5.2762 2.00000 154 -5.2511 2.00000 155 -4.9298 2.00000 156 -4.9266 2.00000 157 -4.8067 2.00000 158 -4.7167 2.00000 159 -4.6755 2.00000 160 -4.6098 2.00000 161 -4.5339 2.00000 162 -4.4558 2.00000 163 -4.4254 2.00000 164 -4.3456 2.00000 165 -4.2215 2.00000 166 -4.2074 2.00000 167 -4.0786 2.00000 168 -4.0389 2.00000 169 -3.8615 2.00000 170 -3.8584 2.00000 171 -3.6537 2.00000 172 -3.5969 2.00000 173 -3.5932 2.00000 174 -3.5156 2.00000 175 -3.4922 2.00000 176 -3.4908 2.00000 177 -3.4567 2.00000 178 -3.4402 2.00000 179 -3.4300 2.00000 180 -3.3938 2.00000 181 -3.2678 2.00000 182 -3.2123 2.00000 183 -3.2044 2.00000 184 -3.1993 2.00000 185 -3.1730 2.00000 186 -3.1721 2.00000 187 -3.1638 2.00000 188 -3.1290 2.00000 189 -3.1155 2.00000 190 -3.1113 2.00000 191 -3.0959 2.00000 192 -3.0461 2.00000 193 -3.0403 2.00000 194 -2.9389 2.00000 195 -2.9256 2.00000 196 -2.9218 2.00000 197 -2.8854 2.00000 198 -2.8361 2.00000 199 -2.8201 2.00000 200 -2.8040 2.00000 201 -2.7282 2.00000 202 -2.7279 2.00000 203 -2.6966 2.00000 204 -2.6860 2.00000 205 -2.6281 2.00000 206 -2.6276 2.00000 207 -2.5883 2.00000 208 -2.5798 2.00000 209 -2.4404 2.00000 210 -2.4292 2.00000 211 -2.3810 2.00000 212 -2.3735 2.00000 213 -2.3222 2.00000 214 -2.3147 2.00000 215 -2.2621 2.00000 216 -2.2375 2.00000 217 -2.2211 2.00000 218 -2.2171 2.00000 219 -2.0874 2.00000 220 -2.0852 2.00000 221 -1.9764 2.00000 222 -1.9382 2.00000 223 -1.8361 2.00000 224 -1.8297 2.00000 225 -1.8117 2.00000 226 -1.8090 2.00000 227 -1.7770 2.00000 228 -1.7099 2.00000 229 -1.6792 2.00000 230 -1.6551 2.00000 231 -1.6487 2.00000 232 -1.6363 2.00000 233 -1.6211 2.00000 234 -1.6179 2.00000 235 -1.5801 2.00000 236 -1.5348 2.00000 237 -1.5169 2.00000 238 -1.5120 2.00000 239 -1.3866 2.00000 240 -1.3637 2.00000 241 -1.3429 2.00000 242 -1.3389 2.00000 243 -1.2632 2.00000 244 -1.2514 2.00000 245 -1.1988 2.00000 246 -1.1642 2.00000 247 -1.1239 2.00000 248 -1.0909 2.00000 249 -1.0725 2.00000 250 -1.0722 2.00000 251 -1.0661 2.00000 252 -1.0365 2.00000 253 -1.0222 2.00000 254 -0.9993 2.00000 255 -0.9868 2.00000 256 -0.9749 2.00000 257 -0.9639 2.00000 258 -0.9282 2.00000 259 -0.9266 2.00000 260 -0.8914 2.00000 261 -0.8830 2.00000 262 -0.8825 2.00000 263 -0.8681 2.00000 264 -0.8511 2.00000 265 -0.8276 2.00000 266 -0.8270 2.00000 267 -0.8053 2.00000 268 -0.7947 2.00000 269 -0.7928 2.00000 270 -0.7548 2.00000 271 -0.7478 2.00000 272 -0.7393 2.00000 273 -0.7135 2.00000 274 -0.7060 2.00000 275 -0.6429 2.00000 276 -0.5926 2.00000 277 -0.5823 2.00000 278 -0.5413 2.00000 279 -0.4972 2.00000 280 -0.4874 2.00000 281 5.2133 0.00000 282 5.4175 0.00000 283 5.6579 0.00000 284 5.7066 0.00000 285 6.2900 0.00000 286 6.3533 0.00000 287 6.4297 0.00000 288 6.5128 0.00000 289 6.7685 0.00000 290 6.8383 0.00000 291 6.9271 0.00000 292 7.1045 0.00000 293 7.1350 0.00000 294 7.2492 0.00000 295 7.2728 0.00000 296 7.2884 0.00000 297 7.3155 0.00000 298 7.4117 0.00000 299 7.4762 0.00000 300 7.5379 0.00000 301 7.5451 0.00000 302 7.5621 0.00000 303 7.6672 0.00000 304 7.7530 0.00000 305 7.7875 0.00000 306 7.8149 0.00000 307 7.8529 0.00000 308 7.9197 0.00000 309 7.9401 0.00000 310 7.9626 0.00000 311 8.0096 0.00000 312 8.0261 0.00000 313 8.0358 0.00000 314 8.0760 0.00000 315 8.1079 0.00000 316 8.1254 0.00000 317 8.1548 0.00000 318 8.1935 0.00000 319 8.2127 0.00000 320 8.2446 0.00000 321 8.2935 0.00000 322 8.3123 0.00000 323 8.3642 0.00000 324 8.4560 0.00000 325 8.4642 0.00000 326 8.4824 0.00000 327 8.5130 0.00000 328 8.5399 0.00000 329 8.6007 0.00000 330 8.6059 0.00000 331 8.6996 0.00000 332 8.7170 0.00000 333 8.7327 0.00000 334 8.7591 0.00000 335 8.7858 0.00000 336 8.8186 0.00000 337 8.8250 0.00000 338 8.8804 0.00000 339 8.8866 0.00000 340 8.9134 0.00000 341 8.9720 0.00000 342 8.9840 0.00000 343 9.0533 0.00000 344 9.0577 0.00000 345 9.0852 0.00000 346 9.1087 0.00000 347 9.1459 0.00000 348 9.1488 0.00000 349 9.1840 0.00000 350 9.2082 0.00000 351 9.2623 0.00000 352 9.2886 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9724 2.00000 2 -27.9724 2.00000 3 -27.7628 2.00000 4 -27.7628 2.00000 5 -27.6377 2.00000 6 -27.6377 2.00000 7 -27.6306 2.00000 8 -27.6306 2.00000 9 -23.3869 2.00000 10 -23.3795 2.00000 11 -23.3246 2.00000 12 -23.3169 2.00000 13 -23.1820 2.00000 14 -23.1718 2.00000 15 -23.1159 2.00000 16 -23.1121 2.00000 17 -20.5671 2.00000 18 -20.5641 2.00000 19 -20.2118 2.00000 20 -20.2055 2.00000 21 -19.8304 2.00000 22 -19.8029 2.00000 23 -19.7804 2.00000 24 -19.7588 2.00000 25 -19.7325 2.00000 26 -19.6987 2.00000 27 -19.6954 2.00000 28 -19.6954 2.00000 29 -19.6874 2.00000 30 -19.6618 2.00000 31 -19.6349 2.00000 32 -19.6280 2.00000 33 -19.5709 2.00000 34 -19.5692 2.00000 35 -19.4745 2.00000 36 -19.3995 2.00000 37 -19.3513 2.00000 38 -19.2921 2.00000 39 -19.2006 2.00000 40 -19.1787 2.00000 41 -19.1536 2.00000 42 -19.1188 2.00000 43 -19.0966 2.00000 44 -19.0947 2.00000 45 -19.0917 2.00000 46 -19.0878 2.00000 47 -19.0874 2.00000 48 -19.0553 2.00000 49 -19.0341 2.00000 50 -19.0221 2.00000 51 -19.0090 2.00000 52 -19.0081 2.00000 53 -18.9818 2.00000 54 -18.9803 2.00000 55 -18.9208 2.00000 56 -18.9009 2.00000 57 -18.8915 2.00000 58 -18.8869 2.00000 59 -18.8586 2.00000 60 -18.8423 2.00000 61 -18.8023 2.00000 62 -18.7826 2.00000 63 -13.4856 2.00000 64 -13.4846 2.00000 65 -13.0461 2.00000 66 -13.0455 2.00000 67 -12.9744 2.00000 68 -12.9740 2.00000 69 -12.8446 2.00000 70 -12.8417 2.00000 71 -11.4983 2.00000 72 -11.4981 2.00000 73 -11.4775 2.00000 74 -11.4738 2.00000 75 -11.4516 2.00000 76 -11.4515 2.00000 77 -11.2947 2.00000 78 -11.2923 2.00000 79 -11.2715 2.00000 80 -11.2695 2.00000 81 -11.2615 2.00000 82 -11.2611 2.00000 83 -11.2327 2.00000 84 -11.2259 2.00000 85 -11.1850 2.00000 86 -11.1838 2.00000 87 -11.1519 2.00000 88 -11.1487 2.00000 89 -11.1385 2.00000 90 -11.1357 2.00000 91 -11.1333 2.00000 92 -11.1289 2.00000 93 -11.1174 2.00000 94 -11.1161 2.00000 95 -9.3590 2.00000 96 -9.2581 2.00000 97 -9.1200 2.00000 98 -9.1131 2.00000 99 -9.0531 2.00000 100 -9.0105 2.00000 101 -8.9159 2.00000 102 -8.8130 2.00000 103 -8.3386 2.00000 104 -8.3332 2.00000 105 -8.1537 2.00000 106 -8.1451 2.00000 107 -7.8142 2.00000 108 -7.8140 2.00000 109 -7.8016 2.00000 110 -7.7554 2.00000 111 -7.6586 2.00000 112 -7.6413 2.00000 113 -7.5521 2.00000 114 -7.5459 2.00000 115 -7.5392 2.00000 116 -7.5148 2.00000 117 -7.4896 2.00000 118 -7.4655 2.00000 119 -7.4211 2.00000 120 -7.4056 2.00000 121 -7.3808 2.00000 122 -7.2978 2.00000 123 -7.2753 2.00000 124 -7.2014 2.00000 125 -7.0931 2.00000 126 -6.9728 2.00000 127 -6.8614 2.00000 128 -6.8492 2.00000 129 -6.7430 2.00000 130 -6.7380 2.00000 131 -6.6900 2.00000 132 -6.5679 2.00000 133 -6.5673 2.00000 134 -6.5335 2.00000 135 -6.4785 2.00000 136 -6.4179 2.00000 137 -6.3849 2.00000 138 -6.3372 2.00000 139 -6.3330 2.00000 140 -6.3089 2.00000 141 -6.2326 2.00000 142 -6.2320 2.00000 143 -6.1878 2.00000 144 -6.1534 2.00000 145 -6.0324 2.00000 146 -5.9606 2.00000 147 -5.7899 2.00000 148 -5.7896 2.00000 149 -5.5020 2.00000 150 -5.4654 2.00000 151 -5.4226 2.00000 152 -5.3292 2.00000 153 -5.3206 2.00000 154 -5.2222 2.00000 155 -4.9565 2.00000 156 -4.9090 2.00000 157 -4.7811 2.00000 158 -4.7705 2.00000 159 -4.6568 2.00000 160 -4.5830 2.00000 161 -4.5244 2.00000 162 -4.4741 2.00000 163 -4.4307 2.00000 164 -4.3602 2.00000 165 -4.2260 2.00000 166 -4.2010 2.00000 167 -4.0907 2.00000 168 -4.0312 2.00000 169 -3.8555 2.00000 170 -3.8530 2.00000 171 -3.6568 2.00000 172 -3.6431 2.00000 173 -3.5376 2.00000 174 -3.5202 2.00000 175 -3.4862 2.00000 176 -3.4834 2.00000 177 -3.4660 2.00000 178 -3.4493 2.00000 179 -3.4351 2.00000 180 -3.4026 2.00000 181 -3.2321 2.00000 182 -3.2234 2.00000 183 -3.2167 2.00000 184 -3.1992 2.00000 185 -3.1933 2.00000 186 -3.1568 2.00000 187 -3.1284 2.00000 188 -3.1067 2.00000 189 -3.1021 2.00000 190 -3.0930 2.00000 191 -3.0840 2.00000 192 -3.0492 2.00000 193 -3.0454 2.00000 194 -3.0028 2.00000 195 -2.9762 2.00000 196 -2.9156 2.00000 197 -2.8788 2.00000 198 -2.8474 2.00000 199 -2.8052 2.00000 200 -2.7845 2.00000 201 -2.7208 2.00000 202 -2.7137 2.00000 203 -2.6969 2.00000 204 -2.6627 2.00000 205 -2.6621 2.00000 206 -2.6044 2.00000 207 -2.5748 2.00000 208 -2.5687 2.00000 209 -2.4799 2.00000 210 -2.4385 2.00000 211 -2.3881 2.00000 212 -2.3719 2.00000 213 -2.3432 2.00000 214 -2.2906 2.00000 215 -2.2479 2.00000 216 -2.2411 2.00000 217 -2.2313 2.00000 218 -2.2130 2.00000 219 -2.0904 2.00000 220 -2.0835 2.00000 221 -1.9835 2.00000 222 -1.9427 2.00000 223 -1.8497 2.00000 224 -1.8259 2.00000 225 -1.8246 2.00000 226 -1.8094 2.00000 227 -1.7721 2.00000 228 -1.7128 2.00000 229 -1.6778 2.00000 230 -1.6547 2.00000 231 -1.6356 2.00000 232 -1.6328 2.00000 233 -1.6200 2.00000 234 -1.6156 2.00000 235 -1.5589 2.00000 236 -1.5553 2.00000 237 -1.5074 2.00000 238 -1.5060 2.00000 239 -1.3946 2.00000 240 -1.3605 2.00000 241 -1.3599 2.00000 242 -1.3386 2.00000 243 -1.2852 2.00000 244 -1.2750 2.00000 245 -1.1864 2.00000 246 -1.1598 2.00000 247 -1.1014 2.00000 248 -1.0978 2.00000 249 -1.0606 2.00000 250 -1.0591 2.00000 251 -1.0524 2.00000 252 -1.0420 2.00000 253 -1.0235 2.00000 254 -1.0042 2.00000 255 -0.9857 2.00000 256 -0.9850 2.00000 257 -0.9421 2.00000 258 -0.9231 2.00000 259 -0.9190 2.00000 260 -0.9078 2.00000 261 -0.8921 2.00000 262 -0.8872 2.00000 263 -0.8448 2.00000 264 -0.8352 2.00000 265 -0.8331 2.00000 266 -0.8285 2.00000 267 -0.8194 2.00000 268 -0.8144 2.00000 269 -0.7922 2.00000 270 -0.7582 2.00000 271 -0.7489 2.00000 272 -0.7447 2.00000 273 -0.7072 2.00000 274 -0.6963 2.00000 275 -0.6573 2.00000 276 -0.6097 2.00000 277 -0.5754 2.00000 278 -0.5393 2.00000 279 -0.4894 2.00000 280 -0.4820 2.00000 281 5.2976 0.00000 282 5.4499 0.00000 283 5.7223 0.00000 284 5.8363 0.00000 285 5.8791 0.00000 286 6.1627 0.00000 287 6.4598 0.00000 288 6.6064 0.00000 289 6.6356 0.00000 290 6.8211 0.00000 291 7.0922 0.00000 292 7.1095 0.00000 293 7.2019 0.00000 294 7.2650 0.00000 295 7.2657 0.00000 296 7.2773 0.00000 297 7.3711 0.00000 298 7.4415 0.00000 299 7.4535 0.00000 300 7.5122 0.00000 301 7.5894 0.00000 302 7.7259 0.00000 303 7.7359 0.00000 304 7.7810 0.00000 305 7.7999 0.00000 306 7.8247 0.00000 307 7.8735 0.00000 308 7.8823 0.00000 309 7.9090 0.00000 310 7.9657 0.00000 311 8.0018 0.00000 312 8.0424 0.00000 313 8.0750 0.00000 314 8.0826 0.00000 315 8.1039 0.00000 316 8.1395 0.00000 317 8.1696 0.00000 318 8.1803 0.00000 319 8.2025 0.00000 320 8.2621 0.00000 321 8.2635 0.00000 322 8.2785 0.00000 323 8.2904 0.00000 324 8.3011 0.00000 325 8.4506 0.00000 326 8.4946 0.00000 327 8.5259 0.00000 328 8.5750 0.00000 329 8.6146 0.00000 330 8.6404 0.00000 331 8.6852 0.00000 332 8.6894 0.00000 333 8.6895 0.00000 334 8.7430 0.00000 335 8.7533 0.00000 336 8.7692 0.00000 337 8.7827 0.00000 338 8.7941 0.00000 339 8.8631 0.00000 340 8.9503 0.00000 341 8.9664 0.00000 342 9.0238 0.00000 343 9.0751 0.00000 344 9.1133 0.00000 345 9.1212 0.00000 346 9.1212 0.00000 347 9.1298 0.00000 348 9.1789 0.00000 349 9.1960 0.00000 350 9.2435 0.00000 351 9.2633 0.00000 352 9.3348 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.155 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.155 -2.163 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.722 0.000 -0.000 -16.476 0.000 -0.000 -0.000 -0.001 0.000 -16.725 0.002 0.000 -16.479 0.002 -0.002 -0.003 -0.000 0.002 -16.724 -0.000 0.002 -16.478 0.000 0.000 -16.476 0.000 -0.000 -16.227 0.000 -0.000 -0.000 -0.001 0.000 -16.479 0.002 0.000 -16.230 0.002 -0.002 -0.003 -0.000 0.002 -16.478 -0.000 0.002 -16.229 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.048 0.000 0.011 0.049 0.000 0.000 0.001 -0.001 0.000 -0.006 0.226 0.000 0.068 0.066 0.000 -0.060 -0.040 0.000 0.000 0.002 0.001 -0.001 0.000 0.000 3.398 0.000 0.000 -1.370 0.000 0.000 0.043 0.009 0.000 0.000 0.000 -0.011 0.068 0.000 3.313 0.049 0.000 -1.317 -0.033 0.000 0.000 0.030 -0.009 -0.009 -0.048 0.066 0.000 0.049 3.297 0.000 -0.033 -1.289 0.000 0.000 -0.027 -0.016 0.002 0.000 0.000 -1.370 0.000 0.000 1.353 0.000 0.000 -0.033 -0.008 0.000 0.000 0.000 0.011 -0.060 0.000 -1.317 -0.033 0.000 1.330 0.018 0.000 0.000 -0.025 0.012 0.008 0.049 -0.040 0.000 -0.033 -1.289 0.000 0.018 1.291 0.000 0.000 0.021 0.014 0.002 0.000 0.000 0.043 0.000 0.000 -0.033 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.030 -0.027 0.000 -0.025 0.021 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.009 -0.016 0.000 0.012 0.014 0.000 0.000 0.002 0.003 -0.000 0.000 -0.001 0.000 -0.009 0.002 0.000 0.008 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2968602 Edisp (eV): -12.34209 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1150.01597 1150.01597 1150.01597 Ewald -5193.88333 -7861.04849 -7888.47974 -0.00000 0.00000 344.45938 Hartree 5845.09317 4086.50993 4167.02636 -0.00002 0.00001 307.36503 E(xc) -2508.57966 -2514.04332 -2513.55458 0.00016 0.00001 0.63482 Local -8870.46167 -4661.78832 -4675.18960 0.00181 0.00000 -668.39283 n-local -687.53450 -694.15303 -696.80328 -0.01339 -0.00072 -1.24498 augment 154.30763 167.51580 163.83378 -0.00044 0.00025 1.95555 Kinetic 10124.26924 10340.99740 10307.26868 0.06135 0.00535 15.00580 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.06310 -13.37172 -13.92044 -0.00000 0.00000 0.35169 ------------------------------------------------------------------------------------- Total 0.16374 0.63421 0.19715 0.00000 0.00000 0.13445 in kB 0.17473 0.67674 0.21037 0.00000 0.00000 0.14347 external pressure = 0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1501.49 direct lattice vectors reciprocal lattice vectors 19.494349316 0.000000000 -0.088736206 0.051317797 -0.061187007 0.004587400 9.747174658 8.171669489 -0.044368103 0.000000000 0.122374014 0.000000000 -0.842902005 0.000000000 9.429279140 0.000482937 0.000000000 0.106095816 length of vectors 19.494551274 12.719495453 9.466878518 0.079990065 0.122374014 0.106096916 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.139E+03 0.354E-05 0.566E+02 0.138E+03 0.109E-10 -.569E+02 0.114E+01 -.136E-19 0.326E+00 0.205E-02 0.437E-06 0.182E-02 0.139E+03 -.354E-05 -.566E+02 -.138E+03 -.112E-10 0.569E+02 -.114E+01 0.136E-19 -.326E+00 -.205E-02 -.437E-06 -.182E-02 -.145E+03 0.799E-06 0.712E+02 0.144E+03 -.135E-10 -.712E+02 0.104E+01 0.000E+00 -.887E-01 -.558E-02 -.614E-06 -.230E-04 0.145E+03 -.799E-06 -.712E+02 -.144E+03 0.124E-10 0.712E+02 -.104E+01 0.000E+00 0.887E-01 0.558E-02 0.614E-06 0.230E-04 -.333E+02 -.773E+02 -.705E+02 0.327E+02 0.766E+02 0.707E+02 0.554E+00 0.651E+00 -.153E+00 0.399E-02 -.528E-03 0.128E-03 0.333E+02 -.773E+02 0.705E+02 -.327E+02 0.766E+02 -.707E+02 -.554E+00 0.651E+00 0.153E+00 -.399E-02 -.528E-03 -.128E-03 0.333E+02 0.773E+02 0.705E+02 -.327E+02 -.766E+02 -.707E+02 -.554E+00 -.651E+00 0.153E+00 -.399E-02 0.528E-03 -.128E-03 -.333E+02 0.773E+02 -.705E+02 0.327E+02 -.766E+02 0.707E+02 0.554E+00 -.651E+00 -.153E+00 0.399E-02 0.528E-03 0.128E-03 -.221E-12 0.390E-13 -.279E-11 -.417E-12 -.102E-12 -.844E-13 -.114E-23 0.000E+00 -.165E-23 0.958E-12 0.219E-12 0.719E-12 0.628E-13 -.409E-13 -.841E-14 -.168E-12 0.603E-12 -.148E-13 0.103E-24 0.000E+00 0.000E+00 -.675E-13 -.936E-12 0.170E-12 -.512E-13 -.192E-13 -.190E-13 0.137E-12 -.125E-12 -.125E-12 -.879E-24 0.000E+00 0.000E+00 -.415E-12 0.365E-12 0.724E-14 -.585E-12 -.388E-12 0.207E-11 0.196E-12 0.847E-13 0.811E-13 0.129E-24 0.000E+00 0.103E-24 -.983E-12 -.535E-12 0.511E-12 0.252E+01 0.160E+01 -.184E+01 -.250E+01 -.139E+01 0.149E+01 -.588E-02 -.110E+00 0.388E+00 0.162E-03 -.903E-03 -.248E-03 -.252E+01 0.160E+01 0.184E+01 0.250E+01 -.139E+01 -.149E+01 0.588E-02 -.110E+00 -.388E+00 -.162E-03 -.903E-03 0.248E-03 -.252E+01 -.160E+01 0.184E+01 0.250E+01 0.139E+01 -.149E+01 0.588E-02 0.110E+00 -.388E+00 -.162E-03 0.903E-03 0.248E-03 0.252E+01 -.160E+01 -.184E+01 -.250E+01 0.139E+01 0.149E+01 -.588E-02 0.110E+00 0.388E+00 0.162E-03 0.903E-03 -.248E-03 -.513E+02 0.240E+01 -.323E+01 0.501E+02 -.407E+01 0.281E+01 0.131E+01 0.167E+01 0.395E+00 0.294E-03 0.144E-02 -.186E-02 0.513E+02 0.240E+01 0.323E+01 -.501E+02 -.407E+01 -.281E+01 -.131E+01 0.167E+01 -.395E+00 -.294E-03 0.144E-02 0.186E-02 0.513E+02 -.240E+01 0.323E+01 -.501E+02 0.407E+01 -.281E+01 -.131E+01 -.167E+01 -.395E+00 -.294E-03 -.144E-02 0.186E-02 -.513E+02 -.240E+01 -.323E+01 0.501E+02 0.407E+01 0.281E+01 0.131E+01 -.167E+01 0.395E+00 0.294E-03 -.144E-02 -.186E-02 0.549E+02 -.153E+01 0.323E+01 -.573E+02 0.278E+01 -.260E+01 0.225E+01 -.132E+01 -.803E+00 -.706E-04 -.512E-02 0.238E-03 -.549E+02 -.153E+01 -.323E+01 0.573E+02 0.278E+01 0.260E+01 -.225E+01 -.132E+01 0.803E+00 0.702E-04 -.512E-02 -.238E-03 -.549E+02 0.153E+01 -.323E+01 0.573E+02 -.278E+01 0.260E+01 -.225E+01 0.132E+01 0.803E+00 0.706E-04 0.512E-02 -.238E-03 0.549E+02 0.153E+01 0.323E+01 -.573E+02 -.278E+01 -.260E+01 0.225E+01 0.132E+01 -.803E+00 -.702E-04 0.512E-02 0.238E-03 -.464E+00 -.247E-05 -.520E+02 0.166E+00 -.112E-10 0.522E+02 0.354E+00 0.271E-19 -.166E+00 -.496E-04 -.357E-06 -.374E-02 0.464E+00 0.247E-05 0.520E+02 -.166E+00 0.116E-10 -.522E+02 -.354E+00 -.271E-19 0.166E+00 0.496E-04 0.357E-06 0.374E-02 0.592E+01 0.122E-05 0.651E+02 -.604E+01 -.447E-11 -.655E+02 0.135E+00 0.000E+00 0.455E+00 0.231E-02 -.188E-06 -.173E-02 -.592E+01 -.122E-05 -.651E+02 0.604E+01 0.724E-11 0.655E+02 -.135E+00 0.000E+00 -.455E+00 -.231E-02 0.188E-06 0.173E-02 0.110E+02 -.775E+02 0.372E+02 -.112E+02 0.777E+02 -.376E+02 0.302E+00 -.157E+00 0.282E+00 0.629E-02 -.200E-02 0.600E-03 -.110E+02 -.775E+02 -.372E+02 0.112E+02 0.777E+02 0.376E+02 -.302E+00 -.157E+00 -.282E+00 -.629E-02 -.200E-02 -.600E-03 -.110E+02 0.775E+02 -.372E+02 0.112E+02 -.777E+02 0.376E+02 -.302E+00 0.157E+00 -.282E+00 -.629E-02 0.200E-02 -.600E-03 0.110E+02 0.775E+02 0.372E+02 -.112E+02 -.777E+02 -.376E+02 0.302E+00 0.157E+00 0.282E+00 0.629E-02 0.200E-02 0.600E-03 0.156E+02 -.199E+03 0.115E+03 -.261E+02 0.233E+03 -.138E+03 0.106E+02 -.341E+02 0.225E+02 -.138E-02 -.575E-03 -.374E-03 -.156E+02 -.199E+03 -.115E+03 0.261E+02 0.233E+03 0.138E+03 -.106E+02 -.341E+02 -.225E+02 0.138E-02 -.575E-03 0.374E-03 -.156E+02 0.199E+03 -.115E+03 0.261E+02 -.233E+03 0.138E+03 -.106E+02 0.341E+02 -.225E+02 0.138E-02 0.575E-03 0.374E-03 0.156E+02 0.199E+03 0.115E+03 -.261E+02 -.233E+03 -.138E+03 0.106E+02 0.341E+02 0.225E+02 -.138E-02 0.575E-03 -.374E-03 0.137E+02 0.211E+03 0.117E+03 -.228E+02 -.246E+03 -.142E+03 0.909E+01 0.350E+02 0.246E+02 0.223E-03 -.619E-02 0.234E-02 -.137E+02 0.211E+03 -.117E+03 0.228E+02 -.246E+03 0.142E+03 -.909E+01 0.350E+02 -.246E+02 -.223E-03 -.619E-02 -.234E-02 -.137E+02 -.211E+03 -.117E+03 0.228E+02 0.246E+03 0.142E+03 -.909E+01 -.350E+02 -.246E+02 -.223E-03 0.619E-02 -.234E-02 0.137E+02 -.211E+03 0.117E+03 -.228E+02 0.246E+03 -.142E+03 0.909E+01 -.350E+02 0.246E+02 0.223E-03 0.619E-02 0.234E-02 0.328E+02 0.298E+02 -.223E+03 -.459E+02 -.338E+02 0.263E+03 0.130E+02 0.399E+01 -.400E+02 0.122E-02 -.624E-02 0.181E-02 -.328E+02 0.298E+02 0.223E+03 0.459E+02 -.338E+02 -.263E+03 -.130E+02 0.399E+01 0.400E+02 -.122E-02 -.624E-02 -.181E-02 -.328E+02 -.298E+02 0.223E+03 0.459E+02 0.338E+02 -.263E+03 -.130E+02 -.399E+01 0.400E+02 -.122E-02 0.624E-02 -.181E-02 0.328E+02 -.298E+02 -.223E+03 -.459E+02 0.338E+02 0.263E+03 0.130E+02 -.399E+01 -.400E+02 0.122E-02 0.624E-02 0.181E-02 -.103E+02 -.202E+03 0.914E+02 0.276E+01 0.238E+03 -.108E+03 0.755E+01 -.358E+02 0.163E+02 -.527E-03 -.242E-02 -.107E-02 0.103E+02 -.202E+03 -.914E+02 -.276E+01 0.238E+03 0.108E+03 -.755E+01 -.358E+02 -.163E+02 0.527E-03 -.242E-02 0.107E-02 0.103E+02 0.202E+03 -.914E+02 -.276E+01 -.238E+03 0.108E+03 -.755E+01 0.358E+02 -.163E+02 0.527E-03 0.242E-02 0.107E-02 -.103E+02 0.202E+03 0.914E+02 0.276E+01 -.238E+03 -.108E+03 0.755E+01 0.358E+02 0.163E+02 -.527E-03 0.242E-02 -.107E-02 0.779E+01 0.197E+03 0.931E+02 -.168E+02 -.231E+03 -.108E+03 0.908E+01 0.336E+02 0.152E+02 -.121E-02 0.639E-03 0.820E-03 -.779E+01 0.197E+03 -.931E+02 0.168E+02 -.231E+03 0.108E+03 -.908E+01 0.336E+02 -.152E+02 0.121E-02 0.639E-03 -.820E-03 -.779E+01 -.197E+03 -.931E+02 0.168E+02 0.231E+03 0.108E+03 -.908E+01 -.336E+02 -.152E+02 0.121E-02 -.639E-03 -.820E-03 0.779E+01 -.197E+03 0.931E+02 -.168E+02 0.231E+03 -.108E+03 0.908E+01 -.336E+02 0.152E+02 -.121E-02 -.639E-03 0.820E-03 0.191E+02 -.309E+02 -.206E+03 -.310E+02 0.360E+02 0.243E+03 0.120E+02 -.511E+01 -.371E+02 0.114E-03 0.351E-02 -.290E-02 -.191E+02 -.309E+02 0.206E+03 0.310E+02 0.360E+02 -.243E+03 -.120E+02 -.511E+01 0.371E+02 -.114E-03 0.351E-02 0.290E-02 -.191E+02 0.309E+02 0.206E+03 0.310E+02 -.360E+02 -.243E+03 -.120E+02 0.511E+01 0.371E+02 -.114E-03 -.351E-02 0.290E-02 0.191E+02 0.309E+02 -.206E+03 -.310E+02 -.360E+02 0.243E+03 0.120E+02 0.511E+01 -.371E+02 0.114E-03 -.351E-02 -.290E-02 -.244E+03 -.448E+02 -.902E+01 0.284E+03 0.510E+02 0.130E+02 -.402E+02 -.625E+01 -.404E+01 0.451E-02 -.134E-02 0.207E-02 0.244E+03 -.448E+02 0.902E+01 -.284E+03 0.510E+02 -.130E+02 0.402E+02 -.625E+01 0.404E+01 -.451E-02 -.134E-02 -.207E-02 0.244E+03 0.448E+02 0.902E+01 -.284E+03 -.510E+02 -.130E+02 0.402E+02 0.625E+01 0.404E+01 -.451E-02 0.134E-02 -.207E-02 -.244E+03 0.448E+02 -.902E+01 0.284E+03 -.510E+02 0.130E+02 -.402E+02 0.625E+01 -.404E+01 0.451E-02 0.134E-02 0.207E-02 -.276E+03 0.175E+02 0.597E+01 0.323E+03 -.192E+02 -.503E+01 -.467E+02 0.181E+01 -.101E+01 -.146E-02 -.206E-03 -.118E-02 0.276E+03 0.175E+02 -.597E+01 -.323E+03 -.192E+02 0.503E+01 0.467E+02 0.181E+01 0.101E+01 0.146E-02 -.205E-03 0.118E-02 0.276E+03 -.175E+02 -.597E+01 -.323E+03 0.192E+02 0.503E+01 0.467E+02 -.181E+01 0.101E+01 0.146E-02 0.206E-03 0.118E-02 -.276E+03 -.175E+02 0.597E+01 0.323E+03 0.192E+02 -.503E+01 -.467E+02 -.181E+01 -.101E+01 -.146E-02 0.205E-03 -.118E-02 -.444E+01 -.378E-05 -.976E+02 -.156E+02 -.596E-12 0.661E+02 0.200E+02 -.136E-19 0.315E+02 0.331E-02 -.146E-06 0.567E-03 0.444E+01 0.378E-05 0.976E+02 0.156E+02 0.183E-11 -.661E+02 -.200E+02 0.136E-19 -.315E+02 -.331E-02 0.146E-06 -.567E-03 0.588E+01 0.277E-05 -.100E+03 -.852E+01 -.130E-10 0.660E+02 0.263E+01 -.271E-19 0.340E+02 0.964E-02 0.186E-06 -.973E-02 -.588E+01 -.277E-05 0.100E+03 0.852E+01 0.118E-10 -.660E+02 -.263E+01 0.271E-19 -.340E+02 -.964E-02 -.186E-06 0.973E-02 0.265E+02 0.549E+02 -.508E+01 -.309E+02 -.208E+02 -.233E+01 0.441E+01 -.342E+02 0.747E+01 -.875E-03 -.273E-02 -.172E-02 -.265E+02 0.549E+02 0.508E+01 0.309E+02 -.208E+02 0.233E+01 -.441E+01 -.342E+02 -.747E+01 0.874E-03 -.273E-02 0.172E-02 -.265E+02 -.549E+02 0.508E+01 0.309E+02 0.208E+02 0.233E+01 -.441E+01 0.342E+02 -.747E+01 0.875E-03 0.273E-02 0.172E-02 0.265E+02 -.549E+02 -.508E+01 -.309E+02 0.208E+02 -.233E+01 0.441E+01 0.342E+02 0.747E+01 -.874E-03 0.273E-02 -.172E-02 0.562E+00 -.887E+02 0.148E+03 -.255E+02 0.720E+02 -.175E+03 0.249E+02 0.166E+02 0.267E+02 0.463E-02 0.127E-02 0.355E-02 -.562E+00 -.887E+02 -.148E+03 0.255E+02 0.720E+02 0.175E+03 -.249E+02 0.166E+02 -.267E+02 -.463E-02 0.127E-02 -.355E-02 -.562E+00 0.887E+02 -.148E+03 0.255E+02 -.720E+02 0.175E+03 -.249E+02 -.166E+02 -.267E+02 -.463E-02 -.127E-02 -.355E-02 0.562E+00 0.887E+02 0.148E+03 -.255E+02 -.720E+02 -.175E+03 0.249E+02 -.166E+02 0.267E+02 0.463E-02 -.127E-02 0.355E-02 -.195E+02 0.578E+02 0.135E+03 0.251E+01 -.289E+02 -.155E+03 0.170E+02 -.289E+02 0.203E+02 -.520E-03 -.628E-02 0.455E-02 0.195E+02 0.578E+02 -.135E+03 -.251E+01 -.289E+02 0.155E+03 -.170E+02 -.289E+02 -.203E+02 0.519E-03 -.628E-02 -.455E-02 0.195E+02 -.578E+02 -.135E+03 -.251E+01 0.289E+02 0.155E+03 -.170E+02 0.289E+02 -.203E+02 0.520E-03 0.628E-02 -.455E-02 -.195E+02 -.578E+02 0.135E+03 0.251E+01 0.289E+02 -.155E+03 0.170E+02 0.289E+02 0.203E+02 -.519E-03 0.628E-02 0.455E-02 -.173E+02 0.313E+02 -.333E+02 0.370E+02 -.805E+01 0.459E+02 -.196E+02 -.233E+02 -.125E+02 0.240E-02 -.469E-02 0.182E-02 0.173E+02 0.313E+02 0.333E+02 -.370E+02 -.805E+01 -.459E+02 0.196E+02 -.233E+02 0.125E+02 -.240E-02 -.469E-02 -.182E-02 0.173E+02 -.313E+02 0.333E+02 -.370E+02 0.805E+01 -.459E+02 0.196E+02 0.233E+02 0.125E+02 -.240E-02 0.469E-02 -.182E-02 -.173E+02 -.313E+02 -.333E+02 0.370E+02 0.805E+01 0.459E+02 -.196E+02 0.233E+02 -.125E+02 0.240E-02 0.469E-02 0.182E-02 0.223E+02 0.125E-04 -.568E+02 -.513E+02 -.224E-11 0.358E+02 0.290E+02 0.000E+00 0.210E+02 0.711E-02 0.373E-06 -.153E-02 -.223E+02 -.125E-04 0.568E+02 0.513E+02 0.250E-11 -.358E+02 -.290E+02 0.000E+00 -.210E+02 -.711E-02 -.373E-06 0.153E-02 -.739E+02 -.717E-05 -.232E+02 0.819E+02 -.440E-12 0.234E+02 -.778E+01 0.000E+00 -.222E+00 0.200E-03 -.227E-07 -.200E-03 0.739E+02 0.717E-05 0.232E+02 -.819E+02 0.618E-12 -.234E+02 0.778E+01 0.000E+00 0.222E+00 -.200E-03 0.227E-07 0.200E-03 0.170E+02 0.192E-06 -.946E+02 -.193E+02 -.371E-12 0.102E+03 0.232E+01 0.000E+00 -.786E+01 0.829E-04 -.240E-07 -.141E-03 -.170E+02 -.192E-06 0.946E+02 0.193E+02 0.318E-12 -.102E+03 -.232E+01 0.000E+00 0.786E+01 -.829E-04 0.240E-07 0.141E-03 -.495E+02 -.109E-06 -.397E+02 0.560E+02 -.174E-11 0.424E+02 -.641E+01 0.000E+00 -.270E+01 0.563E-03 0.965E-07 -.772E-03 0.495E+02 0.109E-06 0.397E+02 -.560E+02 0.163E-11 -.424E+02 0.641E+01 0.000E+00 0.270E+01 -.563E-03 -.965E-07 0.772E-03 0.527E+02 -.786E-06 -.859E+02 -.579E+02 -.197E-11 0.924E+02 0.532E+01 -.847E-21 -.647E+01 -.538E-03 -.481E-08 0.198E-04 -.527E+02 0.786E-06 0.859E+02 0.579E+02 0.166E-11 -.924E+02 -.532E+01 0.847E-21 0.647E+01 0.538E-03 0.481E-08 -.198E-04 -.373E+02 0.305E+02 -.459E+02 0.418E+02 -.327E+02 0.507E+02 -.458E+01 0.223E+01 -.478E+01 -.135E-03 -.168E-03 0.139E-03 0.373E+02 0.305E+02 0.459E+02 -.418E+02 -.327E+02 -.507E+02 0.458E+01 0.223E+01 0.478E+01 0.135E-03 -.168E-03 -.139E-03 0.373E+02 -.305E+02 0.459E+02 -.418E+02 0.327E+02 -.507E+02 0.458E+01 -.223E+01 0.478E+01 0.135E-03 0.168E-03 -.139E-03 -.373E+02 -.305E+02 -.459E+02 0.418E+02 0.327E+02 0.507E+02 -.458E+01 -.223E+01 -.478E+01 -.135E-03 0.168E-03 0.139E-03 0.438E+02 0.662E+02 0.214E+02 -.482E+02 -.722E+02 -.235E+02 0.446E+01 0.605E+01 0.218E+01 -.420E-04 -.218E-03 -.140E-05 -.438E+02 0.662E+02 -.214E+02 0.482E+02 -.722E+02 0.235E+02 -.446E+01 0.605E+01 -.218E+01 0.420E-04 -.218E-03 0.139E-05 -.438E+02 -.662E+02 -.214E+02 0.482E+02 0.722E+02 0.235E+02 -.446E+01 -.605E+01 -.218E+01 0.420E-04 0.218E-03 0.140E-05 0.438E+02 -.662E+02 0.214E+02 -.482E+02 0.722E+02 -.235E+02 0.446E+01 -.605E+01 0.218E+01 -.420E-04 0.218E-03 -.139E-05 -.691E+02 -.242E+02 0.285E+02 0.765E+02 0.249E+02 -.300E+02 -.740E+01 -.623E+00 0.151E+01 -.400E-04 -.430E-03 0.449E-03 0.691E+02 -.242E+02 -.285E+02 -.765E+02 0.249E+02 0.300E+02 0.740E+01 -.623E+00 -.151E+01 0.399E-04 -.430E-03 -.449E-03 0.691E+02 0.242E+02 -.285E+02 -.765E+02 -.249E+02 0.300E+02 0.740E+01 0.623E+00 -.151E+01 0.400E-04 0.430E-03 -.449E-03 -.691E+02 0.242E+02 0.285E+02 0.765E+02 -.249E+02 -.300E+02 -.740E+01 0.623E+00 0.151E+01 -.399E-04 0.430E-03 0.449E-03 0.719E+01 -.484E+02 -.272E+02 -.893E+01 0.531E+02 0.336E+02 0.184E+01 -.462E+01 -.645E+01 0.575E-03 -.675E-03 0.216E-03 -.719E+01 -.484E+02 0.272E+02 0.893E+01 0.531E+02 -.336E+02 -.184E+01 -.462E+01 0.645E+01 -.575E-03 -.675E-03 -.216E-03 -.719E+01 0.484E+02 0.272E+02 0.893E+01 -.531E+02 -.336E+02 -.184E+01 0.462E+01 0.645E+01 -.575E-03 0.675E-03 -.216E-03 0.719E+01 0.484E+02 -.272E+02 -.893E+01 -.531E+02 0.336E+02 0.184E+01 0.462E+01 -.645E+01 0.575E-03 0.675E-03 0.216E-03 -.699E+02 0.410E+02 0.323E+02 0.772E+02 -.445E+02 -.343E+02 -.720E+01 0.339E+01 0.196E+01 0.699E-04 -.350E-03 0.462E-03 0.699E+02 0.410E+02 -.323E+02 -.772E+02 -.445E+02 0.343E+02 0.720E+01 0.339E+01 -.196E+01 -.699E-04 -.350E-03 -.461E-03 0.699E+02 -.410E+02 -.323E+02 -.772E+02 0.445E+02 0.343E+02 0.720E+01 -.339E+01 -.196E+01 -.699E-04 0.350E-03 -.462E-03 -.699E+02 -.410E+02 0.323E+02 0.772E+02 0.445E+02 -.343E+02 -.720E+01 -.339E+01 0.196E+01 0.699E-04 0.350E-03 0.461E-03 0.221E+02 0.475E+02 -.230E+02 -.257E+02 -.522E+02 0.285E+02 0.354E+01 0.472E+01 -.552E+01 0.261E-03 -.742E-04 0.368E-03 -.221E+02 0.475E+02 0.230E+02 0.257E+02 -.522E+02 -.285E+02 -.354E+01 0.472E+01 0.552E+01 -.261E-03 -.742E-04 -.368E-03 -.221E+02 -.475E+02 0.230E+02 0.257E+02 0.522E+02 -.285E+02 -.354E+01 -.472E+01 0.552E+01 -.261E-03 0.742E-04 -.368E-03 0.221E+02 -.475E+02 -.230E+02 -.257E+02 0.522E+02 0.285E+02 0.354E+01 -.472E+01 -.552E+01 0.261E-03 0.742E-04 0.368E-03 -.648E+01 0.804E+02 -.395E+01 0.754E+01 -.881E+02 0.341E+01 -.114E+01 0.770E+01 0.480E+00 0.338E-04 -.725E-04 -.496E-04 0.648E+01 0.804E+02 0.395E+01 -.754E+01 -.881E+02 -.341E+01 0.114E+01 0.770E+01 -.480E+00 -.338E-04 -.724E-04 0.497E-04 0.648E+01 -.804E+02 0.395E+01 -.754E+01 0.881E+02 -.341E+01 0.114E+01 -.770E+01 -.480E+00 -.338E-04 0.725E-04 0.496E-04 -.648E+01 -.804E+02 -.395E+01 0.754E+01 0.881E+02 0.341E+01 -.114E+01 -.770E+01 0.480E+00 0.338E-04 0.724E-04 -.497E-04 0.441E+02 -.839E+01 0.183E+02 -.509E+02 0.993E+01 -.221E+02 0.671E+01 -.157E+01 0.379E+01 0.135E-04 -.326E-03 -.219E-03 -.441E+02 -.839E+01 -.183E+02 0.509E+02 0.993E+01 0.221E+02 -.671E+01 -.157E+01 -.379E+01 -.135E-04 -.326E-03 0.219E-03 -.441E+02 0.839E+01 -.183E+02 0.509E+02 -.993E+01 0.221E+02 -.671E+01 0.157E+01 -.379E+01 -.135E-04 0.326E-03 0.219E-03 0.441E+02 0.839E+01 0.183E+02 -.509E+02 -.993E+01 -.221E+02 0.671E+01 0.157E+01 0.379E+01 0.135E-04 0.326E-03 -.219E-03 -.594E+02 0.362E-05 0.192E+02 0.664E+02 0.104E-11 -.221E+02 -.697E+01 0.169E-20 0.288E+01 0.950E-03 0.614E-07 -.168E-03 0.594E+02 -.362E-05 -.192E+02 -.664E+02 -.977E-12 0.221E+02 0.697E+01 -.169E-20 -.288E+01 -.950E-03 -.614E-07 0.168E-03 0.734E+01 0.848E-06 -.801E+02 -.734E+01 -.540E-12 0.883E+02 0.365E-02 0.000E+00 -.814E+01 0.931E-03 0.738E-07 0.153E-03 -.734E+01 -.848E-06 0.801E+02 0.734E+01 0.573E-12 -.883E+02 -.365E-02 0.000E+00 0.814E+01 -.931E-03 -.738E-07 -.153E-03 ----------------------------------------------------------------------------------------------- -.255E-10 -.424E-10 0.825E-10 -.433E-12 -.188E-12 -.128E-12 0.187E-13 -.147E-13 -.888E-14 0.683E-11 0.466E-12 0.944E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24852 0.00000 3.93144 -0.056768 -0.000000 0.008004 5.40293 0.00000 5.40911 0.056768 -0.000000 -0.008004 2.98030 0.00000 8.75879 -0.002315 -0.000000 0.000235 15.67114 0.00000 0.58175 0.002315 -0.000000 -0.000235 22.55929 5.04530 7.87913 0.019512 0.004729 -0.015903 15.58650 5.04530 1.37268 -0.019512 0.004729 0.015903 5.83933 3.12637 1.41705 -0.019512 -0.004729 0.015903 12.81212 3.12637 7.92349 0.019512 -0.004729 -0.015903 9.32572 0.00000 4.67027 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.45214 4.08583 4.69246 -0.000000 -0.000000 0.000000 14.19931 4.08583 4.64809 -0.000000 -0.000000 0.000000 19.27942 4.06935 2.25956 0.022764 0.088112 0.037582 18.86637 4.06935 6.99224 -0.022764 0.088112 -0.037582 9.11920 4.10232 7.03661 -0.022764 -0.088112 -0.037582 9.53225 4.10232 2.30393 0.022764 -0.088112 0.037582 20.96612 5.45167 4.78166 0.095959 0.009582 -0.040756 17.17968 5.45167 4.47015 -0.095959 0.009582 0.040756 7.43250 2.72000 4.51452 -0.095959 -0.009582 0.040756 11.21894 2.72000 4.82603 0.095959 -0.009582 -0.040756 16.72857 2.72727 9.20510 -0.087652 -0.090060 -0.172602 21.41723 2.72727 0.04671 0.087652 -0.090060 0.172602 11.67005 5.44439 0.09108 0.087652 0.090060 0.172602 6.98140 5.44439 9.24947 -0.087652 0.090060 -0.172602 3.83416 0.00000 2.55438 0.043114 -0.000000 -0.002962 14.81728 0.00000 6.78616 -0.043114 -0.000000 0.002962 2.09132 0.00000 5.73589 0.007001 -0.000000 -0.049391 16.56013 0.00000 3.60465 -0.007001 -0.000000 0.049391 22.84891 6.38298 1.23369 0.080496 0.004390 -0.052072 15.29688 6.38298 8.01812 -0.080496 0.004390 0.052072 5.54971 1.78868 8.06249 -0.080496 -0.004390 0.052072 13.10174 1.78868 1.27805 0.080496 -0.004390 -0.052072 20.11519 3.79068 8.55793 0.042290 -0.005605 0.018349 18.03061 3.79068 0.69388 -0.042290 -0.005605 -0.018349 8.28343 4.38099 0.73825 -0.042290 0.005605 -0.018349 10.36802 4.38099 8.60230 0.042290 0.005605 0.018349 20.55328 4.39575 3.85024 -0.030393 -0.152838 -0.091312 17.59251 4.39575 5.40157 0.030393 -0.152838 0.091312 7.84534 3.77592 5.44594 0.030393 0.152838 0.091312 10.80611 3.77592 3.89461 -0.030393 0.152838 -0.091312 20.40582 5.19750 6.12695 -0.119803 -0.049153 0.179403 17.73997 5.19750 3.12486 0.119803 -0.049153 -0.179403 7.99280 2.97417 3.16922 0.119803 0.049153 -0.179403 10.65865 2.97417 6.17132 -0.119803 0.049153 0.179403 20.53353 6.79129 4.28818 -0.044127 0.045052 -0.014643 17.61227 6.79129 4.96363 0.044127 0.045052 0.014643 7.86509 1.38038 5.00800 0.044127 -0.045052 0.014643 10.78635 1.38038 4.33254 -0.044127 -0.045052 -0.014643 20.05850 1.39209 9.01983 0.021691 0.116181 -0.018449 18.08729 1.39209 0.23198 -0.021691 0.116181 0.018449 8.34012 6.77958 0.27635 -0.021691 -0.116181 0.018449 10.31133 6.77958 9.06420 0.021691 -0.116181 -0.018449 20.88748 3.01390 1.42140 0.071815 -0.051613 -0.088780 17.25831 3.01390 7.83041 -0.071815 -0.051613 0.088780 7.51114 5.15777 7.87478 -0.071815 0.051613 0.088780 11.14031 5.15777 1.46576 0.071815 0.051613 -0.088780 22.45550 5.50150 4.88704 0.041584 -0.016232 -0.026187 15.69030 5.50150 4.36477 -0.041584 -0.016232 0.026187 5.94312 2.67017 4.40914 -0.041584 0.016232 0.026187 12.70832 2.67017 4.93141 0.041584 0.016232 -0.026187 3.39539 2.67129 0.15837 -0.093973 0.069545 -0.050676 15.25606 2.67129 9.18218 0.093973 0.069545 0.050676 25.00324 5.50038 9.13781 0.093973 -0.069545 0.050676 13.14256 5.50038 0.11400 -0.093973 -0.069545 -0.050676 0.68482 0.00000 2.21373 -0.075954 -0.000000 0.037245 17.96663 0.00000 7.12681 0.075954 -0.000000 -0.037245 9.66554 0.00000 6.74165 0.015408 -0.000000 -0.057444 8.98591 0.00000 2.59890 -0.015408 -0.000000 0.057444 3.55023 2.85493 6.13152 -0.013376 -0.132925 0.027274 15.10122 2.85493 3.20903 0.013376 -0.132925 -0.027274 24.84839 5.31674 3.16466 0.013376 0.132925 -0.027274 13.29741 5.31674 6.08715 -0.013376 0.132925 0.027274 19.86749 5.87215 1.47892 -0.029856 -0.023414 -0.061817 18.27831 5.87215 7.77289 0.029856 -0.023414 0.061817 8.53114 2.29952 7.81726 0.029856 0.023414 0.061817 10.12031 2.29952 1.52328 -0.029856 0.023414 -0.061817 19.30161 2.22608 6.22019 -0.012316 0.031713 -0.032433 18.84419 2.22608 3.03161 0.012316 0.031713 0.032433 9.09701 5.94559 3.07598 0.012316 -0.031713 0.032433 9.55443 5.94559 6.26456 -0.012316 -0.031713 -0.032433 3.53651 3.02883 3.20361 0.076218 0.006164 0.078276 15.11494 3.02883 6.13693 -0.076218 0.006164 -0.078276 24.86211 5.14283 6.09256 -0.076218 -0.006164 -0.078276 13.28369 5.14283 3.15924 0.076218 -0.006164 0.078276 11.98659 0.00000 7.88813 -0.033675 -0.000000 0.003525 6.66485 0.00000 1.45241 0.033675 -0.000000 -0.003525 1.67443 0.00000 2.25878 0.152951 -0.000000 -0.088268 16.97702 0.00000 7.08176 -0.152951 -0.000000 0.088268 0.41409 0.00000 3.15743 0.088257 -0.000000 -0.105686 18.23736 0.00000 6.18312 -0.088257 -0.000000 0.105686 10.58798 0.00000 7.15394 0.026042 -0.000000 -0.061278 8.06346 0.00000 2.18661 -0.026042 -0.000000 0.061278 9.05117 0.00000 7.49721 0.079393 -0.000000 0.018458 9.60028 0.00000 1.84334 -0.079393 -0.000000 -0.018458 4.20498 2.50791 6.81661 -0.076059 0.013547 -0.091798 14.44647 2.50791 2.52393 0.076059 0.013547 0.091798 24.19365 5.66376 2.47957 0.076059 -0.013547 0.091798 13.95215 5.66376 6.77224 -0.076059 -0.013547 -0.091798 3.00000 2.07759 5.86655 0.103740 0.093709 0.050836 15.65145 2.07759 3.47399 -0.103740 0.093709 -0.050836 25.39862 6.09408 3.42962 -0.103740 -0.093709 -0.050836 12.74718 6.09408 5.82218 0.103740 -0.093709 0.050836 20.84219 5.96654 1.30874 -0.018391 -0.011989 0.058498 17.30360 5.96654 7.94307 0.018391 -0.011989 -0.058498 7.55643 2.20513 7.98744 0.018391 0.011989 -0.058498 11.09502 2.20513 1.35311 -0.018391 0.011989 0.058498 19.67279 6.43542 2.25804 0.095224 0.003672 -0.008270 18.47300 6.43542 6.99377 -0.095224 0.003672 0.008270 8.72583 1.73625 7.03813 -0.095224 -0.003672 0.008270 9.92562 1.73625 2.30241 0.095224 -0.003672 -0.008270 20.16157 1.81275 6.00642 0.084520 -0.047771 -0.072783 17.98422 1.81275 3.24538 -0.084520 -0.047771 0.072783 8.23705 6.35892 3.28975 -0.084520 0.047771 0.072783 10.41440 6.35892 6.05079 0.084520 0.047771 -0.072783 18.89296 1.63620 6.89212 0.040326 0.000850 -0.039287 19.25284 1.63620 2.35969 -0.040326 0.000850 0.039287 9.50566 6.53547 2.40405 -0.040326 -0.000850 0.039287 9.14579 6.53547 6.93649 0.040326 -0.000850 -0.039287 3.67007 2.05241 3.13625 -0.047088 0.034642 -0.050723 14.98137 2.05241 6.20429 0.047088 0.034642 0.050723 24.72855 6.11926 6.15993 0.047088 -0.034642 0.050723 13.41725 6.11926 3.09188 -0.047088 -0.034642 -0.050723 22.18520 3.20839 2.63421 -0.031893 -0.007859 -0.049440 15.96059 3.20839 6.61759 0.031893 -0.007859 0.049440 6.21342 4.96328 6.66196 0.031893 0.007859 0.049440 12.43803 4.96328 2.67858 -0.031893 0.007859 -0.049440 12.91413 0.00000 7.53648 0.043903 -0.000000 0.028341 5.73732 0.00000 1.80406 -0.043903 -0.000000 -0.028341 12.01495 0.00000 8.86895 0.011927 -0.000000 0.018378 6.63650 0.00000 0.47159 -0.011927 -0.000000 -0.018378 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2532723821 eV energy without entropy= -688.2532723821 energy(sigma->0) = -688.25327238 d Force = 0.1357438E-01[ 0.122E-01, 0.149E-01] d Energy = 0.1341884E-01 0.156E-03 d Force = 0.1599316E+01[ 0.163E+01, 0.157E+01] d Ewald = 0.3348388E+01-0.175E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013419 1 .order -0.013364 -0.014770 -0.011958 (g-gl).g = 0.985E-01 g.g = 0.104E+00 gl.gl = 0.630E-01 g(Force) = 0.104E+00 g(Stress)= 0.734E-04 ortho = 0.143E-03 gamma = 1.56210 trial = 0.14139 opt step = 0.55384 (harmonic = 0.74263) maximal distance =0.03799902 next E = -688.272074 (d E = -0.03222) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2823061E-01 (-0.2085681E+01) number of electron 560.0000051 magnetization augmentation part 35.1571055 magnetization free energy = -0.675882949181E+03 energy without entropy= -0.675882949181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3836424E-01 (-0.4605841E-01) number of electron 560.0000051 magnetization augmentation part 35.1764685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9017 0.9017 free energy = -0.675921313425E+03 energy without entropy= -0.675921313425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3056125E-02 (-0.9396591E-03) number of electron 560.0000051 magnetization augmentation part 35.1803960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3919 1.0164 1.7674 free energy = -0.675918257301E+03 energy without entropy= -0.675918257301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.6310100E-03 (-0.7449197E-03) number of electron 560.0000051 magnetization augmentation part 35.1805111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3771 2.1494 0.9910 0.9910 free energy = -0.675917626291E+03 energy without entropy= -0.675917626291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1582121E-04 (-0.1139740E-03) number of electron 560.0000051 magnetization augmentation part 35.1783587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3592 2.3976 1.0937 1.0937 0.8519 free energy = -0.675917642112E+03 energy without entropy= -0.675917642112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2481890E-04 (-0.3384583E-04) number of electron 560.0000051 magnetization augmentation part 35.1778657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 2.3774 1.1342 1.1342 1.0705 1.0705 free energy = -0.675917666931E+03 energy without entropy= -0.675917666931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.5025104E-05 (-0.3731866E-05) number of electron 560.0000051 magnetization augmentation part 35.1778657 magnetization free energy = -0.675917661906E+03 energy without entropy= -0.675917661906E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2502 2 -35.2502 3 -35.0270 4 -35.0270 5 -34.8973 6 -34.8973 7 -34.8973 8 -34.8973 9 -39.0239 10 -39.5288 11 -38.8535 12 -38.8535 13 -38.7211 14 -38.7211 15 -38.7211 16 -38.7211 17 -94.8835 18 -94.8835 19 -94.8835 20 -94.8835 21 -94.7663 22 -94.7663 23 -94.7663 24 -94.7663 25 -93.8568 26 -93.8568 27 -93.5029 28 -93.5029 29 -93.2078 30 -93.2078 31 -93.2078 32 -93.2078 33 -74.3213 34 -74.3213 35 -74.3213 36 -74.3213 37 -74.3568 38 -74.3568 39 -74.3568 40 -74.3568 41 -74.4085 42 -74.4085 43 -74.4085 44 -74.4085 45 -74.5273 46 -74.5273 47 -74.5273 48 -74.5273 49 -74.4761 50 -74.4761 51 -74.4761 52 -74.4761 53 -74.4205 54 -74.4205 55 -74.4205 56 -74.4205 57 -74.4807 58 -74.4807 59 -74.4807 60 -74.4807 61 -74.0977 62 -74.0977 63 -74.0977 64 -74.0977 65 -75.7974 66 -75.7974 67 -75.2556 68 -75.2556 69 -75.1225 70 -75.1225 71 -75.1225 72 -75.1225 73 -74.6475 74 -74.6475 75 -74.6475 76 -74.6475 77 -74.9945 78 -74.9945 79 -74.9945 80 -74.9945 81 -74.9474 82 -74.9474 83 -74.9474 84 -74.9474 85 -75.1641 86 -75.1641 87 -38.9171 88 -38.9171 89 -39.5499 90 -39.5499 91 -38.0766 92 -38.0766 93 -39.3700 94 -39.3700 95 -38.2316 96 -38.2317 97 -38.2316 98 -38.2317 99 -38.7653 100 -38.7654 101 -38.7653 102 -38.7654 103 -37.9849 104 -37.9849 105 -37.9849 106 -37.9849 107 -38.5096 108 -38.5096 109 -38.5096 110 -38.5096 111 -38.6628 112 -38.6629 113 -38.6628 114 -38.6629 115 -38.6633 116 -38.6633 117 -38.6633 118 -38.6633 119 -38.5076 120 -38.5076 121 -38.5076 122 -38.5076 123 -38.1690 124 -38.1691 125 -38.1690 126 -38.1691 127 -38.6252 128 -38.6252 129 -38.7856 130 -38.7856 E-fermi : -0.1337 XC(G=0): -8.6212 alpha+bet : -7.8517 Fermi energy: -0.1336593686 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9752 2.00000 2 -27.9752 2.00000 3 -27.7659 2.00000 4 -27.7659 2.00000 5 -27.6330 2.00000 6 -27.6330 2.00000 7 -27.6260 2.00000 8 -27.6259 2.00000 9 -23.3778 2.00000 10 -23.3669 2.00000 11 -23.3116 2.00000 12 -23.3078 2.00000 13 -23.1976 2.00000 14 -23.1902 2.00000 15 -23.1345 2.00000 16 -23.1284 2.00000 17 -20.5191 2.00000 18 -20.5102 2.00000 19 -20.1810 2.00000 20 -20.1656 2.00000 21 -19.8254 2.00000 22 -19.8215 2.00000 23 -19.7655 2.00000 24 -19.7498 2.00000 25 -19.7420 2.00000 26 -19.7298 2.00000 27 -19.6812 2.00000 28 -19.6753 2.00000 29 -19.6586 2.00000 30 -19.6563 2.00000 31 -19.6216 2.00000 32 -19.6008 2.00000 33 -19.5774 2.00000 34 -19.5673 2.00000 35 -19.4596 2.00000 36 -19.4456 2.00000 37 -19.3272 2.00000 38 -19.3266 2.00000 39 -19.2010 2.00000 40 -19.1654 2.00000 41 -19.1379 2.00000 42 -19.1238 2.00000 43 -19.1067 2.00000 44 -19.0868 2.00000 45 -19.0778 2.00000 46 -19.0760 2.00000 47 -19.0728 2.00000 48 -19.0346 2.00000 49 -19.0269 2.00000 50 -19.0222 2.00000 51 -19.0221 2.00000 52 -18.9973 2.00000 53 -18.9787 2.00000 54 -18.9763 2.00000 55 -18.9284 2.00000 56 -18.9140 2.00000 57 -18.8972 2.00000 58 -18.8969 2.00000 59 -18.8930 2.00000 60 -18.8693 2.00000 61 -18.8342 2.00000 62 -18.8121 2.00000 63 -13.5098 2.00000 64 -13.5087 2.00000 65 -13.0535 2.00000 66 -13.0532 2.00000 67 -12.9603 2.00000 68 -12.9582 2.00000 69 -12.8291 2.00000 70 -12.8283 2.00000 71 -11.4983 2.00000 72 -11.4982 2.00000 73 -11.4790 2.00000 74 -11.4764 2.00000 75 -11.4493 2.00000 76 -11.4492 2.00000 77 -11.3022 2.00000 78 -11.2999 2.00000 79 -11.2734 2.00000 80 -11.2694 2.00000 81 -11.2649 2.00000 82 -11.2632 2.00000 83 -11.2271 2.00000 84 -11.2218 2.00000 85 -11.1824 2.00000 86 -11.1789 2.00000 87 -11.1471 2.00000 88 -11.1451 2.00000 89 -11.1318 2.00000 90 -11.1305 2.00000 91 -11.1290 2.00000 92 -11.1248 2.00000 93 -11.1127 2.00000 94 -11.1126 2.00000 95 -9.4647 2.00000 96 -9.2696 2.00000 97 -9.2229 2.00000 98 -9.1637 2.00000 99 -9.0280 2.00000 100 -8.8676 2.00000 101 -8.8402 2.00000 102 -8.7095 2.00000 103 -8.2905 2.00000 104 -8.2696 2.00000 105 -8.1034 2.00000 106 -8.0790 2.00000 107 -7.8220 2.00000 108 -7.8152 2.00000 109 -7.8053 2.00000 110 -7.7505 2.00000 111 -7.6547 2.00000 112 -7.6490 2.00000 113 -7.5910 2.00000 114 -7.5721 2.00000 115 -7.5501 2.00000 116 -7.5228 2.00000 117 -7.5209 2.00000 118 -7.4707 2.00000 119 -7.4149 2.00000 120 -7.4027 2.00000 121 -7.3558 2.00000 122 -7.2910 2.00000 123 -7.2751 2.00000 124 -7.1525 2.00000 125 -7.0455 2.00000 126 -7.0007 2.00000 127 -6.9560 2.00000 128 -6.9188 2.00000 129 -6.7938 2.00000 130 -6.7333 2.00000 131 -6.6098 2.00000 132 -6.5865 2.00000 133 -6.5861 2.00000 134 -6.5620 2.00000 135 -6.5468 2.00000 136 -6.4509 2.00000 137 -6.4087 2.00000 138 -6.3455 2.00000 139 -6.2868 2.00000 140 -6.2539 2.00000 141 -6.2222 2.00000 142 -6.2090 2.00000 143 -6.1403 2.00000 144 -6.1308 2.00000 145 -6.0238 2.00000 146 -6.0006 2.00000 147 -5.8269 2.00000 148 -5.7728 2.00000 149 -5.5002 2.00000 150 -5.4929 2.00000 151 -5.4046 2.00000 152 -5.3206 2.00000 153 -5.2825 2.00000 154 -5.2779 2.00000 155 -4.9348 2.00000 156 -4.8695 2.00000 157 -4.8526 2.00000 158 -4.6578 2.00000 159 -4.6363 2.00000 160 -4.6040 2.00000 161 -4.5520 2.00000 162 -4.4380 2.00000 163 -4.4125 2.00000 164 -4.2830 2.00000 165 -4.2397 2.00000 166 -4.1914 2.00000 167 -4.0528 2.00000 168 -4.0428 2.00000 169 -3.8895 2.00000 170 -3.7291 2.00000 171 -3.6360 2.00000 172 -3.6274 2.00000 173 -3.5247 2.00000 174 -3.5174 2.00000 175 -3.5064 2.00000 176 -3.4980 2.00000 177 -3.4707 2.00000 178 -3.4125 2.00000 179 -3.4088 2.00000 180 -3.3866 2.00000 181 -3.3582 2.00000 182 -3.3196 2.00000 183 -3.2639 2.00000 184 -3.2494 2.00000 185 -3.2447 2.00000 186 -3.2131 2.00000 187 -3.1660 2.00000 188 -3.1293 2.00000 189 -3.1009 2.00000 190 -3.0580 2.00000 191 -3.0226 2.00000 192 -3.0182 2.00000 193 -3.0158 2.00000 194 -2.9979 2.00000 195 -2.9611 2.00000 196 -2.9154 2.00000 197 -2.8950 2.00000 198 -2.8346 2.00000 199 -2.8131 2.00000 200 -2.7919 2.00000 201 -2.7723 2.00000 202 -2.6809 2.00000 203 -2.6341 2.00000 204 -2.6336 2.00000 205 -2.6094 2.00000 206 -2.5774 2.00000 207 -2.5680 2.00000 208 -2.5034 2.00000 209 -2.4684 2.00000 210 -2.4288 2.00000 211 -2.4045 2.00000 212 -2.3392 2.00000 213 -2.3201 2.00000 214 -2.3026 2.00000 215 -2.2996 2.00000 216 -2.2819 2.00000 217 -2.2530 2.00000 218 -2.1884 2.00000 219 -2.0619 2.00000 220 -2.0561 2.00000 221 -2.0429 2.00000 222 -1.9612 2.00000 223 -1.9192 2.00000 224 -1.8309 2.00000 225 -1.7993 2.00000 226 -1.7870 2.00000 227 -1.7545 2.00000 228 -1.7282 2.00000 229 -1.6922 2.00000 230 -1.6556 2.00000 231 -1.6433 2.00000 232 -1.6181 2.00000 233 -1.6146 2.00000 234 -1.5994 2.00000 235 -1.5830 2.00000 236 -1.5193 2.00000 237 -1.5052 2.00000 238 -1.4179 2.00000 239 -1.3944 2.00000 240 -1.3640 2.00000 241 -1.3590 2.00000 242 -1.3324 2.00000 243 -1.2596 2.00000 244 -1.2474 2.00000 245 -1.1991 2.00000 246 -1.1409 2.00000 247 -1.1345 2.00000 248 -1.1307 2.00000 249 -1.0804 2.00000 250 -1.0723 2.00000 251 -1.0347 2.00000 252 -1.0080 2.00000 253 -1.0064 2.00000 254 -1.0015 2.00000 255 -0.9973 2.00000 256 -0.9615 2.00000 257 -0.9298 2.00000 258 -0.9250 2.00000 259 -0.9137 2.00000 260 -0.9040 2.00000 261 -0.8951 2.00000 262 -0.8748 2.00000 263 -0.8736 2.00000 264 -0.8548 2.00000 265 -0.8298 2.00000 266 -0.8101 2.00000 267 -0.7895 2.00000 268 -0.7815 2.00000 269 -0.7470 2.00000 270 -0.7421 2.00000 271 -0.7375 2.00000 272 -0.7313 2.00000 273 -0.7030 2.00000 274 -0.6757 2.00000 275 -0.6283 2.00000 276 -0.5925 2.00000 277 -0.5898 2.00000 278 -0.5893 2.00000 279 -0.4883 2.00000 280 -0.4669 2.00000 281 4.5428 0.00000 282 5.5365 0.00000 283 5.7900 0.00000 284 6.1876 0.00000 285 6.3097 0.00000 286 6.4789 0.00000 287 6.5547 0.00000 288 6.6152 0.00000 289 6.6814 0.00000 290 6.7364 0.00000 291 7.0170 0.00000 292 7.0299 0.00000 293 7.0302 0.00000 294 7.1606 0.00000 295 7.2440 0.00000 296 7.3056 0.00000 297 7.3826 0.00000 298 7.3907 0.00000 299 7.5017 0.00000 300 7.5656 0.00000 301 7.6372 0.00000 302 7.6840 0.00000 303 7.6841 0.00000 304 7.7484 0.00000 305 7.7485 0.00000 306 7.8263 0.00000 307 7.8924 0.00000 308 7.9044 0.00000 309 7.9190 0.00000 310 7.9700 0.00000 311 7.9806 0.00000 312 8.0594 0.00000 313 8.0793 0.00000 314 8.1186 0.00000 315 8.1720 0.00000 316 8.1862 0.00000 317 8.1935 0.00000 318 8.2013 0.00000 319 8.2079 0.00000 320 8.2277 0.00000 321 8.2633 0.00000 322 8.2771 0.00000 323 8.3824 0.00000 324 8.4174 0.00000 325 8.4470 0.00000 326 8.4556 0.00000 327 8.4955 0.00000 328 8.5023 0.00000 329 8.5230 0.00000 330 8.6606 0.00000 331 8.7031 0.00000 332 8.7197 0.00000 333 8.7238 0.00000 334 8.7406 0.00000 335 8.7968 0.00000 336 8.8087 0.00000 337 8.8264 0.00000 338 8.8405 0.00000 339 8.8535 0.00000 340 8.8862 0.00000 341 8.9423 0.00000 342 8.9758 0.00000 343 8.9895 0.00000 344 8.9911 0.00000 345 9.0459 0.00000 346 9.0728 0.00000 347 9.0770 0.00000 348 9.0882 0.00000 349 9.1471 0.00000 350 9.1818 0.00000 351 9.2011 0.00000 352 9.2523 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9752 2.00000 2 -27.9752 2.00000 3 -27.7659 2.00000 4 -27.7659 2.00000 5 -27.6330 2.00000 6 -27.6330 2.00000 7 -27.6259 2.00000 8 -27.6259 2.00000 9 -23.3769 2.00000 10 -23.3679 2.00000 11 -23.3125 2.00000 12 -23.3069 2.00000 13 -23.1982 2.00000 14 -23.1896 2.00000 15 -23.1338 2.00000 16 -23.1290 2.00000 17 -20.5191 2.00000 18 -20.5102 2.00000 19 -20.1810 2.00000 20 -20.1657 2.00000 21 -19.8240 2.00000 22 -19.8234 2.00000 23 -19.7615 2.00000 24 -19.7552 2.00000 25 -19.7361 2.00000 26 -19.7349 2.00000 27 -19.6750 2.00000 28 -19.6718 2.00000 29 -19.6652 2.00000 30 -19.6569 2.00000 31 -19.6197 2.00000 32 -19.6116 2.00000 33 -19.5709 2.00000 34 -19.5670 2.00000 35 -19.4578 2.00000 36 -19.4462 2.00000 37 -19.3283 2.00000 38 -19.3249 2.00000 39 -19.2003 2.00000 40 -19.1711 2.00000 41 -19.1415 2.00000 42 -19.1183 2.00000 43 -19.1049 2.00000 44 -19.0915 2.00000 45 -19.0768 2.00000 46 -19.0745 2.00000 47 -19.0628 2.00000 48 -19.0486 2.00000 49 -19.0298 2.00000 50 -19.0194 2.00000 51 -19.0096 2.00000 52 -19.0020 2.00000 53 -18.9814 2.00000 54 -18.9741 2.00000 55 -18.9286 2.00000 56 -18.9160 2.00000 57 -18.8955 2.00000 58 -18.8955 2.00000 59 -18.8939 2.00000 60 -18.8697 2.00000 61 -18.8347 2.00000 62 -18.8119 2.00000 63 -13.5092 2.00000 64 -13.5092 2.00000 65 -13.0539 2.00000 66 -13.0528 2.00000 67 -12.9597 2.00000 68 -12.9588 2.00000 69 -12.8291 2.00000 70 -12.8281 2.00000 71 -11.4985 2.00000 72 -11.4981 2.00000 73 -11.4781 2.00000 74 -11.4772 2.00000 75 -11.4493 2.00000 76 -11.4491 2.00000 77 -11.3011 2.00000 78 -11.3009 2.00000 79 -11.2730 2.00000 80 -11.2724 2.00000 81 -11.2634 2.00000 82 -11.2629 2.00000 83 -11.2245 2.00000 84 -11.2245 2.00000 85 -11.1806 2.00000 86 -11.1804 2.00000 87 -11.1463 2.00000 88 -11.1462 2.00000 89 -11.1320 2.00000 90 -11.1313 2.00000 91 -11.1268 2.00000 92 -11.1265 2.00000 93 -11.1126 2.00000 94 -11.1126 2.00000 95 -9.4190 2.00000 96 -9.3745 2.00000 97 -9.1802 2.00000 98 -9.1193 2.00000 99 -9.0093 2.00000 100 -8.9478 2.00000 101 -8.7817 2.00000 102 -8.7393 2.00000 103 -8.2905 2.00000 104 -8.2706 2.00000 105 -8.1015 2.00000 106 -8.0765 2.00000 107 -7.8189 2.00000 108 -7.8146 2.00000 109 -7.8039 2.00000 110 -7.7584 2.00000 111 -7.6525 2.00000 112 -7.6450 2.00000 113 -7.5825 2.00000 114 -7.5810 2.00000 115 -7.5315 2.00000 116 -7.5293 2.00000 117 -7.4871 2.00000 118 -7.4869 2.00000 119 -7.4216 2.00000 120 -7.4092 2.00000 121 -7.3584 2.00000 122 -7.2945 2.00000 123 -7.2495 2.00000 124 -7.1561 2.00000 125 -7.1130 2.00000 126 -6.9983 2.00000 127 -6.9712 2.00000 128 -6.9407 2.00000 129 -6.7023 2.00000 130 -6.6879 2.00000 131 -6.6803 2.00000 132 -6.6221 2.00000 133 -6.5577 2.00000 134 -6.5543 2.00000 135 -6.4926 2.00000 136 -6.4697 2.00000 137 -6.4111 2.00000 138 -6.3992 2.00000 139 -6.2635 2.00000 140 -6.2533 2.00000 141 -6.2303 2.00000 142 -6.2122 2.00000 143 -6.1332 2.00000 144 -6.1322 2.00000 145 -6.0294 2.00000 146 -5.9913 2.00000 147 -5.8179 2.00000 148 -5.7833 2.00000 149 -5.4916 2.00000 150 -5.4909 2.00000 151 -5.4050 2.00000 152 -5.3178 2.00000 153 -5.2945 2.00000 154 -5.2859 2.00000 155 -4.8994 2.00000 156 -4.8907 2.00000 157 -4.8065 2.00000 158 -4.7260 2.00000 159 -4.6441 2.00000 160 -4.5729 2.00000 161 -4.5354 2.00000 162 -4.4433 2.00000 163 -4.4262 2.00000 164 -4.2918 2.00000 165 -4.2269 2.00000 166 -4.2044 2.00000 167 -4.0590 2.00000 168 -4.0367 2.00000 169 -3.8966 2.00000 170 -3.7335 2.00000 171 -3.6139 2.00000 172 -3.6100 2.00000 173 -3.5645 2.00000 174 -3.5314 2.00000 175 -3.4955 2.00000 176 -3.4902 2.00000 177 -3.4499 2.00000 178 -3.4440 2.00000 179 -3.4226 2.00000 180 -3.4116 2.00000 181 -3.3347 2.00000 182 -3.3141 2.00000 183 -3.2734 2.00000 184 -3.2280 2.00000 185 -3.1962 2.00000 186 -3.1902 2.00000 187 -3.1592 2.00000 188 -3.1521 2.00000 189 -3.1130 2.00000 190 -3.0915 2.00000 191 -3.0442 2.00000 192 -3.0186 2.00000 193 -2.9981 2.00000 194 -2.9599 2.00000 195 -2.9526 2.00000 196 -2.9269 2.00000 197 -2.9108 2.00000 198 -2.9052 2.00000 199 -2.8230 2.00000 200 -2.7853 2.00000 201 -2.7039 2.00000 202 -2.6912 2.00000 203 -2.6313 2.00000 204 -2.6259 2.00000 205 -2.6065 2.00000 206 -2.6005 2.00000 207 -2.5235 2.00000 208 -2.5065 2.00000 209 -2.4689 2.00000 210 -2.4320 2.00000 211 -2.3603 2.00000 212 -2.3550 2.00000 213 -2.3404 2.00000 214 -2.3000 2.00000 215 -2.2807 2.00000 216 -2.2749 2.00000 217 -2.2614 2.00000 218 -2.2197 2.00000 219 -2.0701 2.00000 220 -2.0474 2.00000 221 -2.0302 2.00000 222 -2.0097 2.00000 223 -1.8762 2.00000 224 -1.8265 2.00000 225 -1.8136 2.00000 226 -1.7703 2.00000 227 -1.7658 2.00000 228 -1.6929 2.00000 229 -1.6791 2.00000 230 -1.6589 2.00000 231 -1.6586 2.00000 232 -1.6561 2.00000 233 -1.6196 2.00000 234 -1.6097 2.00000 235 -1.5410 2.00000 236 -1.5354 2.00000 237 -1.5145 2.00000 238 -1.4260 2.00000 239 -1.3979 2.00000 240 -1.3720 2.00000 241 -1.3386 2.00000 242 -1.3289 2.00000 243 -1.2689 2.00000 244 -1.2574 2.00000 245 -1.2194 2.00000 246 -1.1494 2.00000 247 -1.1246 2.00000 248 -1.1068 2.00000 249 -1.0792 2.00000 250 -1.0464 2.00000 251 -1.0426 2.00000 252 -1.0277 2.00000 253 -1.0063 2.00000 254 -1.0042 2.00000 255 -0.9782 2.00000 256 -0.9656 2.00000 257 -0.9548 2.00000 258 -0.9267 2.00000 259 -0.9031 2.00000 260 -0.8978 2.00000 261 -0.8899 2.00000 262 -0.8845 2.00000 263 -0.8655 2.00000 264 -0.8358 2.00000 265 -0.8126 2.00000 266 -0.8029 2.00000 267 -0.7966 2.00000 268 -0.7911 2.00000 269 -0.7715 2.00000 270 -0.7449 2.00000 271 -0.7343 2.00000 272 -0.7219 2.00000 273 -0.7057 2.00000 274 -0.6964 2.00000 275 -0.6466 2.00000 276 -0.5993 2.00000 277 -0.5891 2.00000 278 -0.5527 2.00000 279 -0.4919 2.00000 280 -0.4773 2.00000 281 4.8658 0.00000 282 5.0381 0.00000 283 5.9137 0.00000 284 6.0665 0.00000 285 6.3382 0.00000 286 6.3894 0.00000 287 6.5087 0.00000 288 6.6672 0.00000 289 6.7290 0.00000 290 6.9265 0.00000 291 6.9409 0.00000 292 7.0758 0.00000 293 7.1793 0.00000 294 7.1993 0.00000 295 7.2917 0.00000 296 7.3258 0.00000 297 7.3584 0.00000 298 7.4587 0.00000 299 7.5145 0.00000 300 7.5451 0.00000 301 7.5921 0.00000 302 7.6315 0.00000 303 7.6722 0.00000 304 7.7197 0.00000 305 7.7506 0.00000 306 7.7800 0.00000 307 7.8362 0.00000 308 7.9058 0.00000 309 7.9704 0.00000 310 7.9751 0.00000 311 7.9818 0.00000 312 8.0230 0.00000 313 8.0425 0.00000 314 8.1032 0.00000 315 8.1347 0.00000 316 8.1524 0.00000 317 8.1647 0.00000 318 8.1977 0.00000 319 8.2068 0.00000 320 8.2448 0.00000 321 8.2763 0.00000 322 8.3019 0.00000 323 8.4031 0.00000 324 8.4436 0.00000 325 8.4748 0.00000 326 8.4868 0.00000 327 8.5178 0.00000 328 8.5280 0.00000 329 8.5620 0.00000 330 8.6046 0.00000 331 8.6235 0.00000 332 8.6689 0.00000 333 8.7046 0.00000 334 8.7408 0.00000 335 8.7497 0.00000 336 8.8041 0.00000 337 8.8304 0.00000 338 8.8363 0.00000 339 8.8751 0.00000 340 8.8785 0.00000 341 8.9290 0.00000 342 8.9436 0.00000 343 8.9550 0.00000 344 9.0187 0.00000 345 9.0814 0.00000 346 9.0920 0.00000 347 9.1167 0.00000 348 9.1370 0.00000 349 9.1807 0.00000 350 9.2026 0.00000 351 9.2088 0.00000 352 9.2130 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9752 2.00000 2 -27.9752 2.00000 3 -27.7659 2.00000 4 -27.7659 2.00000 5 -27.6330 2.00000 6 -27.6330 2.00000 7 -27.6260 2.00000 8 -27.6259 2.00000 9 -23.3760 2.00000 10 -23.3687 2.00000 11 -23.3136 2.00000 12 -23.3060 2.00000 13 -23.1988 2.00000 14 -23.1890 2.00000 15 -23.1333 2.00000 16 -23.1297 2.00000 17 -20.5191 2.00000 18 -20.5103 2.00000 19 -20.1809 2.00000 20 -20.1656 2.00000 21 -19.8242 2.00000 22 -19.8237 2.00000 23 -19.7582 2.00000 24 -19.7553 2.00000 25 -19.7425 2.00000 26 -19.7318 2.00000 27 -19.6814 2.00000 28 -19.6757 2.00000 29 -19.6559 2.00000 30 -19.6511 2.00000 31 -19.6238 2.00000 32 -19.6135 2.00000 33 -19.5741 2.00000 34 -19.5622 2.00000 35 -19.4579 2.00000 36 -19.4468 2.00000 37 -19.3294 2.00000 38 -19.3236 2.00000 39 -19.1991 2.00000 40 -19.1753 2.00000 41 -19.1467 2.00000 42 -19.1101 2.00000 43 -19.1055 2.00000 44 -19.0837 2.00000 45 -19.0762 2.00000 46 -19.0757 2.00000 47 -19.0736 2.00000 48 -19.0470 2.00000 49 -19.0267 2.00000 50 -19.0146 2.00000 51 -19.0146 2.00000 52 -18.9961 2.00000 53 -18.9933 2.00000 54 -18.9705 2.00000 55 -18.9258 2.00000 56 -18.9169 2.00000 57 -18.8965 2.00000 58 -18.8947 2.00000 59 -18.8938 2.00000 60 -18.8705 2.00000 61 -18.8353 2.00000 62 -18.8116 2.00000 63 -13.5097 2.00000 64 -13.5087 2.00000 65 -13.0542 2.00000 66 -13.0525 2.00000 67 -12.9593 2.00000 68 -12.9591 2.00000 69 -12.8299 2.00000 70 -12.8273 2.00000 71 -11.4989 2.00000 72 -11.4979 2.00000 73 -11.4779 2.00000 74 -11.4773 2.00000 75 -11.4493 2.00000 76 -11.4492 2.00000 77 -11.3020 2.00000 78 -11.3000 2.00000 79 -11.2727 2.00000 80 -11.2710 2.00000 81 -11.2644 2.00000 82 -11.2643 2.00000 83 -11.2273 2.00000 84 -11.2212 2.00000 85 -11.1818 2.00000 86 -11.1803 2.00000 87 -11.1475 2.00000 88 -11.1447 2.00000 89 -11.1319 2.00000 90 -11.1308 2.00000 91 -11.1296 2.00000 92 -11.1241 2.00000 93 -11.1128 2.00000 94 -11.1127 2.00000 95 -9.4671 2.00000 96 -9.2547 2.00000 97 -9.1993 2.00000 98 -9.1286 2.00000 99 -9.0626 2.00000 100 -8.9204 2.00000 101 -8.8933 2.00000 102 -8.6349 2.00000 103 -8.2903 2.00000 104 -8.2751 2.00000 105 -8.1036 2.00000 106 -8.0757 2.00000 107 -7.8198 2.00000 108 -7.8117 2.00000 109 -7.8026 2.00000 110 -7.7700 2.00000 111 -7.6617 2.00000 112 -7.6072 2.00000 113 -7.5944 2.00000 114 -7.5791 2.00000 115 -7.5403 2.00000 116 -7.5077 2.00000 117 -7.4984 2.00000 118 -7.4903 2.00000 119 -7.4110 2.00000 120 -7.4095 2.00000 121 -7.3690 2.00000 122 -7.3171 2.00000 123 -7.2776 2.00000 124 -7.1564 2.00000 125 -7.0890 2.00000 126 -6.9811 2.00000 127 -6.9777 2.00000 128 -6.8883 2.00000 129 -6.7923 2.00000 130 -6.7504 2.00000 131 -6.5964 2.00000 132 -6.5846 2.00000 133 -6.5740 2.00000 134 -6.5084 2.00000 135 -6.5029 2.00000 136 -6.4750 2.00000 137 -6.4405 2.00000 138 -6.4123 2.00000 139 -6.2770 2.00000 140 -6.2330 2.00000 141 -6.2315 2.00000 142 -6.2008 2.00000 143 -6.1465 2.00000 144 -6.1251 2.00000 145 -6.0403 2.00000 146 -5.9771 2.00000 147 -5.8099 2.00000 148 -5.7947 2.00000 149 -5.4904 2.00000 150 -5.4799 2.00000 151 -5.4068 2.00000 152 -5.3497 2.00000 153 -5.3176 2.00000 154 -5.2362 2.00000 155 -4.9218 2.00000 156 -4.8702 2.00000 157 -4.7648 2.00000 158 -4.7399 2.00000 159 -4.6871 2.00000 160 -4.5507 2.00000 161 -4.5126 2.00000 162 -4.5122 2.00000 163 -4.3832 2.00000 164 -4.3050 2.00000 165 -4.2249 2.00000 166 -4.2173 2.00000 167 -4.0454 2.00000 168 -4.0384 2.00000 169 -3.8994 2.00000 170 -3.7135 2.00000 171 -3.6389 2.00000 172 -3.6210 2.00000 173 -3.5511 2.00000 174 -3.5444 2.00000 175 -3.5119 2.00000 176 -3.4801 2.00000 177 -3.4466 2.00000 178 -3.4370 2.00000 179 -3.4357 2.00000 180 -3.3989 2.00000 181 -3.3335 2.00000 182 -3.3137 2.00000 183 -3.2722 2.00000 184 -3.2541 2.00000 185 -3.2285 2.00000 186 -3.1795 2.00000 187 -3.1507 2.00000 188 -3.1316 2.00000 189 -3.1015 2.00000 190 -3.0857 2.00000 191 -3.0171 2.00000 192 -3.0151 2.00000 193 -3.0063 2.00000 194 -2.9636 2.00000 195 -2.9467 2.00000 196 -2.9395 2.00000 197 -2.9035 2.00000 198 -2.8964 2.00000 199 -2.8050 2.00000 200 -2.7778 2.00000 201 -2.6966 2.00000 202 -2.6489 2.00000 203 -2.6376 2.00000 204 -2.6227 2.00000 205 -2.6219 2.00000 206 -2.6020 2.00000 207 -2.5959 2.00000 208 -2.4812 2.00000 209 -2.4621 2.00000 210 -2.4338 2.00000 211 -2.3983 2.00000 212 -2.3536 2.00000 213 -2.3184 2.00000 214 -2.3131 2.00000 215 -2.2747 2.00000 216 -2.2458 2.00000 217 -2.2454 2.00000 218 -2.2434 2.00000 219 -2.0733 2.00000 220 -2.0656 2.00000 221 -2.0452 2.00000 222 -1.9424 2.00000 223 -1.9261 2.00000 224 -1.8467 2.00000 225 -1.8255 2.00000 226 -1.7655 2.00000 227 -1.7465 2.00000 228 -1.7282 2.00000 229 -1.6748 2.00000 230 -1.6653 2.00000 231 -1.6353 2.00000 232 -1.6271 2.00000 233 -1.6192 2.00000 234 -1.5923 2.00000 235 -1.5512 2.00000 236 -1.5508 2.00000 237 -1.5104 2.00000 238 -1.4146 2.00000 239 -1.4082 2.00000 240 -1.3608 2.00000 241 -1.3399 2.00000 242 -1.3326 2.00000 243 -1.3132 2.00000 244 -1.2557 2.00000 245 -1.2378 2.00000 246 -1.1507 2.00000 247 -1.1144 2.00000 248 -1.0809 2.00000 249 -1.0586 2.00000 250 -1.0545 2.00000 251 -1.0330 2.00000 252 -1.0293 2.00000 253 -1.0110 2.00000 254 -1.0039 2.00000 255 -0.9662 2.00000 256 -0.9646 2.00000 257 -0.9441 2.00000 258 -0.9213 2.00000 259 -0.9180 2.00000 260 -0.9002 2.00000 261 -0.8876 2.00000 262 -0.8864 2.00000 263 -0.8506 2.00000 264 -0.8291 2.00000 265 -0.8278 2.00000 266 -0.8066 2.00000 267 -0.8051 2.00000 268 -0.8042 2.00000 269 -0.7881 2.00000 270 -0.7483 2.00000 271 -0.7352 2.00000 272 -0.7064 2.00000 273 -0.7018 2.00000 274 -0.6981 2.00000 275 -0.6525 2.00000 276 -0.6119 2.00000 277 -0.5880 2.00000 278 -0.5513 2.00000 279 -0.4790 2.00000 280 -0.4765 2.00000 281 5.0279 0.00000 282 5.2704 0.00000 283 5.2772 0.00000 284 6.0655 0.00000 285 6.2848 0.00000 286 6.4374 0.00000 287 6.6299 0.00000 288 6.7318 0.00000 289 6.7415 0.00000 290 6.8411 0.00000 291 7.0613 0.00000 292 7.1033 0.00000 293 7.1786 0.00000 294 7.2433 0.00000 295 7.3161 0.00000 296 7.3772 0.00000 297 7.4597 0.00000 298 7.4716 0.00000 299 7.4837 0.00000 300 7.4849 0.00000 301 7.5559 0.00000 302 7.6715 0.00000 303 7.6924 0.00000 304 7.7605 0.00000 305 7.7989 0.00000 306 7.8062 0.00000 307 7.8250 0.00000 308 7.8671 0.00000 309 7.9049 0.00000 310 7.9377 0.00000 311 7.9548 0.00000 312 7.9921 0.00000 313 8.0270 0.00000 314 8.0708 0.00000 315 8.1109 0.00000 316 8.1855 0.00000 317 8.1882 0.00000 318 8.2231 0.00000 319 8.2300 0.00000 320 8.2595 0.00000 321 8.3065 0.00000 322 8.3460 0.00000 323 8.3519 0.00000 324 8.4254 0.00000 325 8.4445 0.00000 326 8.4868 0.00000 327 8.4942 0.00000 328 8.5277 0.00000 329 8.5794 0.00000 330 8.6035 0.00000 331 8.6087 0.00000 332 8.6516 0.00000 333 8.6973 0.00000 334 8.7204 0.00000 335 8.7340 0.00000 336 8.7695 0.00000 337 8.8041 0.00000 338 8.8047 0.00000 339 8.8168 0.00000 340 8.9365 0.00000 341 8.9446 0.00000 342 8.9464 0.00000 343 8.9622 0.00000 344 8.9865 0.00000 345 9.0604 0.00000 346 9.0679 0.00000 347 9.0842 0.00000 348 9.1113 0.00000 349 9.1744 0.00000 350 9.2045 0.00000 351 9.2568 0.00000 352 9.2731 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9752 2.00000 2 -27.9752 2.00000 3 -27.7659 2.00000 4 -27.7659 2.00000 5 -27.6330 2.00000 6 -27.6330 2.00000 7 -27.6260 2.00000 8 -27.6259 2.00000 9 -23.3773 2.00000 10 -23.3664 2.00000 11 -23.3114 2.00000 12 -23.3076 2.00000 13 -23.1980 2.00000 14 -23.1906 2.00000 15 -23.1347 2.00000 16 -23.1285 2.00000 17 -20.5160 2.00000 18 -20.5131 2.00000 19 -20.1766 2.00000 20 -20.1701 2.00000 21 -19.8278 2.00000 22 -19.8222 2.00000 23 -19.7885 2.00000 24 -19.7417 2.00000 25 -19.7314 2.00000 26 -19.7226 2.00000 27 -19.6788 2.00000 28 -19.6765 2.00000 29 -19.6685 2.00000 30 -19.6312 2.00000 31 -19.6184 2.00000 32 -19.6159 2.00000 33 -19.5721 2.00000 34 -19.5704 2.00000 35 -19.4875 2.00000 36 -19.4146 2.00000 37 -19.3484 2.00000 38 -19.3033 2.00000 39 -19.1983 2.00000 40 -19.1644 2.00000 41 -19.1379 2.00000 42 -19.1249 2.00000 43 -19.0965 2.00000 44 -19.0918 2.00000 45 -19.0771 2.00000 46 -19.0759 2.00000 47 -19.0751 2.00000 48 -19.0455 2.00000 49 -19.0332 2.00000 50 -19.0302 2.00000 51 -19.0121 2.00000 52 -18.9952 2.00000 53 -18.9801 2.00000 54 -18.9738 2.00000 55 -18.9283 2.00000 56 -18.9177 2.00000 57 -18.9007 2.00000 58 -18.8954 2.00000 59 -18.8931 2.00000 60 -18.8677 2.00000 61 -18.8337 2.00000 62 -18.8118 2.00000 63 -13.5129 2.00000 64 -13.5124 2.00000 65 -13.0472 2.00000 66 -13.0457 2.00000 67 -12.9610 2.00000 68 -12.9589 2.00000 69 -12.8297 2.00000 70 -12.8272 2.00000 71 -11.4998 2.00000 72 -11.4989 2.00000 73 -11.4788 2.00000 74 -11.4770 2.00000 75 -11.4551 2.00000 76 -11.4546 2.00000 77 -11.2979 2.00000 78 -11.2957 2.00000 79 -11.2744 2.00000 80 -11.2702 2.00000 81 -11.2649 2.00000 82 -11.2628 2.00000 83 -11.2287 2.00000 84 -11.2227 2.00000 85 -11.1822 2.00000 86 -11.1786 2.00000 87 -11.1472 2.00000 88 -11.1448 2.00000 89 -11.1322 2.00000 90 -11.1316 2.00000 91 -11.1280 2.00000 92 -11.1248 2.00000 93 -11.1126 2.00000 94 -11.1115 2.00000 95 -9.3511 2.00000 96 -9.2850 2.00000 97 -9.1391 2.00000 98 -9.1234 2.00000 99 -9.0180 2.00000 100 -8.9896 2.00000 101 -8.9132 2.00000 102 -8.8270 2.00000 103 -8.2842 2.00000 104 -8.2773 2.00000 105 -8.0957 2.00000 106 -8.0944 2.00000 107 -7.8076 2.00000 108 -7.8068 2.00000 109 -7.8028 2.00000 110 -7.8018 2.00000 111 -7.6594 2.00000 112 -7.6161 2.00000 113 -7.5888 2.00000 114 -7.5792 2.00000 115 -7.5340 2.00000 116 -7.4957 2.00000 117 -7.4900 2.00000 118 -7.4860 2.00000 119 -7.4706 2.00000 120 -7.3815 2.00000 121 -7.3697 2.00000 122 -7.2760 2.00000 123 -7.2650 2.00000 124 -7.1859 2.00000 125 -7.0795 2.00000 126 -6.9869 2.00000 127 -6.9038 2.00000 128 -6.8705 2.00000 129 -6.7599 2.00000 130 -6.7129 2.00000 131 -6.6427 2.00000 132 -6.5932 2.00000 133 -6.5511 2.00000 134 -6.5016 2.00000 135 -6.5011 2.00000 136 -6.4118 2.00000 137 -6.3908 2.00000 138 -6.3787 2.00000 139 -6.3228 2.00000 140 -6.3113 2.00000 141 -6.2950 2.00000 142 -6.1918 2.00000 143 -6.1809 2.00000 144 -6.1526 2.00000 145 -6.0046 2.00000 146 -6.0017 2.00000 147 -5.8217 2.00000 148 -5.7624 2.00000 149 -5.5090 2.00000 150 -5.5023 2.00000 151 -5.4046 2.00000 152 -5.3173 2.00000 153 -5.2576 2.00000 154 -5.2329 2.00000 155 -4.9589 2.00000 156 -4.8740 2.00000 157 -4.8298 2.00000 158 -4.6778 2.00000 159 -4.6516 2.00000 160 -4.6231 2.00000 161 -4.5091 2.00000 162 -4.4523 2.00000 163 -4.3852 2.00000 164 -4.3221 2.00000 165 -4.2004 2.00000 166 -4.1968 2.00000 167 -4.0621 2.00000 168 -4.0323 2.00000 169 -3.8544 2.00000 170 -3.8458 2.00000 171 -3.6488 2.00000 172 -3.5703 2.00000 173 -3.5698 2.00000 174 -3.5643 2.00000 175 -3.5001 2.00000 176 -3.4782 2.00000 177 -3.4535 2.00000 178 -3.4406 2.00000 179 -3.4319 2.00000 180 -3.3846 2.00000 181 -3.2403 2.00000 182 -3.2245 2.00000 183 -3.2214 2.00000 184 -3.2080 2.00000 185 -3.2032 2.00000 186 -3.1884 2.00000 187 -3.1505 2.00000 188 -3.1291 2.00000 189 -3.1031 2.00000 190 -3.0918 2.00000 191 -3.0722 2.00000 192 -3.0336 2.00000 193 -3.0084 2.00000 194 -2.9751 2.00000 195 -2.9448 2.00000 196 -2.9175 2.00000 197 -2.8724 2.00000 198 -2.8717 2.00000 199 -2.8617 2.00000 200 -2.8011 2.00000 201 -2.7251 2.00000 202 -2.6939 2.00000 203 -2.6825 2.00000 204 -2.6774 2.00000 205 -2.6369 2.00000 206 -2.6126 2.00000 207 -2.5919 2.00000 208 -2.5423 2.00000 209 -2.4639 2.00000 210 -2.4461 2.00000 211 -2.4176 2.00000 212 -2.3806 2.00000 213 -2.3349 2.00000 214 -2.2907 2.00000 215 -2.2615 2.00000 216 -2.2378 2.00000 217 -2.1984 2.00000 218 -2.1946 2.00000 219 -2.0784 2.00000 220 -2.0709 2.00000 221 -1.9610 2.00000 222 -1.9426 2.00000 223 -1.8418 2.00000 224 -1.8170 2.00000 225 -1.7990 2.00000 226 -1.7890 2.00000 227 -1.7654 2.00000 228 -1.6927 2.00000 229 -1.6922 2.00000 230 -1.6656 2.00000 231 -1.6476 2.00000 232 -1.6418 2.00000 233 -1.6288 2.00000 234 -1.6205 2.00000 235 -1.6043 2.00000 236 -1.5633 2.00000 237 -1.5081 2.00000 238 -1.4756 2.00000 239 -1.3768 2.00000 240 -1.3688 2.00000 241 -1.3538 2.00000 242 -1.3133 2.00000 243 -1.2487 2.00000 244 -1.2400 2.00000 245 -1.1625 2.00000 246 -1.1472 2.00000 247 -1.1407 2.00000 248 -1.1206 2.00000 249 -1.0825 2.00000 250 -1.0522 2.00000 251 -1.0424 2.00000 252 -1.0378 2.00000 253 -1.0223 2.00000 254 -1.0101 2.00000 255 -0.9993 2.00000 256 -0.9668 2.00000 257 -0.9569 2.00000 258 -0.9331 2.00000 259 -0.9186 2.00000 260 -0.9020 2.00000 261 -0.8985 2.00000 262 -0.8869 2.00000 263 -0.8718 2.00000 264 -0.8471 2.00000 265 -0.8234 2.00000 266 -0.8082 2.00000 267 -0.7993 2.00000 268 -0.7925 2.00000 269 -0.7758 2.00000 270 -0.7724 2.00000 271 -0.7522 2.00000 272 -0.7360 2.00000 273 -0.7244 2.00000 274 -0.6615 2.00000 275 -0.6209 2.00000 276 -0.6000 2.00000 277 -0.5840 2.00000 278 -0.5836 2.00000 279 -0.4883 2.00000 280 -0.4606 2.00000 281 5.0928 0.00000 282 5.2539 0.00000 283 5.9837 0.00000 284 6.0818 0.00000 285 6.0871 0.00000 286 6.1849 0.00000 287 6.6558 0.00000 288 6.6870 0.00000 289 6.7353 0.00000 290 6.8868 0.00000 291 6.9200 0.00000 292 7.0266 0.00000 293 7.0333 0.00000 294 7.0555 0.00000 295 7.2682 0.00000 296 7.3061 0.00000 297 7.3151 0.00000 298 7.4443 0.00000 299 7.4519 0.00000 300 7.5546 0.00000 301 7.5849 0.00000 302 7.5915 0.00000 303 7.6355 0.00000 304 7.7368 0.00000 305 7.7368 0.00000 306 7.7404 0.00000 307 7.8746 0.00000 308 7.9088 0.00000 309 7.9237 0.00000 310 7.9447 0.00000 311 8.0042 0.00000 312 8.0311 0.00000 313 8.0640 0.00000 314 8.0707 0.00000 315 8.0851 0.00000 316 8.1220 0.00000 317 8.1769 0.00000 318 8.2183 0.00000 319 8.2759 0.00000 320 8.2847 0.00000 321 8.3283 0.00000 322 8.3544 0.00000 323 8.4304 0.00000 324 8.4381 0.00000 325 8.5156 0.00000 326 8.5344 0.00000 327 8.5428 0.00000 328 8.5554 0.00000 329 8.5588 0.00000 330 8.6840 0.00000 331 8.6883 0.00000 332 8.7228 0.00000 333 8.7279 0.00000 334 8.7454 0.00000 335 8.8273 0.00000 336 8.8428 0.00000 337 8.8438 0.00000 338 8.8575 0.00000 339 8.9266 0.00000 340 8.9348 0.00000 341 8.9742 0.00000 342 8.9765 0.00000 343 8.9829 0.00000 344 9.0508 0.00000 345 9.0679 0.00000 346 9.1217 0.00000 347 9.1257 0.00000 348 9.1265 0.00000 349 9.1410 0.00000 350 9.1827 0.00000 351 9.2626 0.00000 352 9.2717 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9752 2.00000 2 -27.9752 2.00000 3 -27.7659 2.00000 4 -27.7659 2.00000 5 -27.6330 2.00000 6 -27.6330 2.00000 7 -27.6259 2.00000 8 -27.6259 2.00000 9 -23.3765 2.00000 10 -23.3674 2.00000 11 -23.3124 2.00000 12 -23.3067 2.00000 13 -23.1987 2.00000 14 -23.1900 2.00000 15 -23.1341 2.00000 16 -23.1292 2.00000 17 -20.5163 2.00000 18 -20.5133 2.00000 19 -20.1767 2.00000 20 -20.1702 2.00000 21 -19.8292 2.00000 22 -19.8251 2.00000 23 -19.7787 2.00000 24 -19.7451 2.00000 25 -19.7357 2.00000 26 -19.7198 2.00000 27 -19.6794 2.00000 28 -19.6737 2.00000 29 -19.6737 2.00000 30 -19.6327 2.00000 31 -19.6175 2.00000 32 -19.6156 2.00000 33 -19.5711 2.00000 34 -19.5710 2.00000 35 -19.4856 2.00000 36 -19.4160 2.00000 37 -19.3490 2.00000 38 -19.3011 2.00000 39 -19.1978 2.00000 40 -19.1706 2.00000 41 -19.1415 2.00000 42 -19.1189 2.00000 43 -19.0987 2.00000 44 -19.0874 2.00000 45 -19.0786 2.00000 46 -19.0772 2.00000 47 -19.0715 2.00000 48 -19.0459 2.00000 49 -19.0368 2.00000 50 -19.0285 2.00000 51 -19.0083 2.00000 52 -18.9964 2.00000 53 -18.9871 2.00000 54 -18.9692 2.00000 55 -18.9295 2.00000 56 -18.9167 2.00000 57 -18.8972 2.00000 58 -18.8967 2.00000 59 -18.8936 2.00000 60 -18.8696 2.00000 61 -18.8341 2.00000 62 -18.8116 2.00000 63 -13.5127 2.00000 64 -13.5125 2.00000 65 -13.0470 2.00000 66 -13.0460 2.00000 67 -12.9603 2.00000 68 -12.9596 2.00000 69 -12.8285 2.00000 70 -12.8282 2.00000 71 -11.4997 2.00000 72 -11.4993 2.00000 73 -11.4784 2.00000 74 -11.4774 2.00000 75 -11.4550 2.00000 76 -11.4546 2.00000 77 -11.2968 2.00000 78 -11.2968 2.00000 79 -11.2737 2.00000 80 -11.2728 2.00000 81 -11.2636 2.00000 82 -11.2629 2.00000 83 -11.2259 2.00000 84 -11.2257 2.00000 85 -11.1804 2.00000 86 -11.1802 2.00000 87 -11.1462 2.00000 88 -11.1460 2.00000 89 -11.1322 2.00000 90 -11.1318 2.00000 91 -11.1265 2.00000 92 -11.1264 2.00000 93 -11.1121 2.00000 94 -11.1119 2.00000 95 -9.3562 2.00000 96 -9.2705 2.00000 97 -9.1405 2.00000 98 -9.1180 2.00000 99 -9.0225 2.00000 100 -8.9950 2.00000 101 -8.9270 2.00000 102 -8.8163 2.00000 103 -8.2844 2.00000 104 -8.2779 2.00000 105 -8.0960 2.00000 106 -8.0923 2.00000 107 -7.8140 2.00000 108 -7.8091 2.00000 109 -7.8046 2.00000 110 -7.7846 2.00000 111 -7.6630 2.00000 112 -7.6411 2.00000 113 -7.5863 2.00000 114 -7.5506 2.00000 115 -7.5420 2.00000 116 -7.5220 2.00000 117 -7.4859 2.00000 118 -7.4767 2.00000 119 -7.4344 2.00000 120 -7.4105 2.00000 121 -7.3528 2.00000 122 -7.2774 2.00000 123 -7.2751 2.00000 124 -7.1487 2.00000 125 -7.1476 2.00000 126 -6.9772 2.00000 127 -6.9048 2.00000 128 -6.8695 2.00000 129 -6.7113 2.00000 130 -6.6990 2.00000 131 -6.6684 2.00000 132 -6.6330 2.00000 133 -6.5219 2.00000 134 -6.5159 2.00000 135 -6.5090 2.00000 136 -6.4255 2.00000 137 -6.3846 2.00000 138 -6.3575 2.00000 139 -6.3420 2.00000 140 -6.3123 2.00000 141 -6.2475 2.00000 142 -6.1908 2.00000 143 -6.1875 2.00000 144 -6.1802 2.00000 145 -6.0152 2.00000 146 -5.9868 2.00000 147 -5.8068 2.00000 148 -5.7784 2.00000 149 -5.5026 2.00000 150 -5.4851 2.00000 151 -5.4061 2.00000 152 -5.3166 2.00000 153 -5.2727 2.00000 154 -5.2474 2.00000 155 -4.9237 2.00000 156 -4.9209 2.00000 157 -4.7862 2.00000 158 -4.7166 2.00000 159 -4.6613 2.00000 160 -4.5797 2.00000 161 -4.5028 2.00000 162 -4.4486 2.00000 163 -4.4163 2.00000 164 -4.3224 2.00000 165 -4.2151 2.00000 166 -4.1930 2.00000 167 -4.0642 2.00000 168 -4.0339 2.00000 169 -3.8458 2.00000 170 -3.8432 2.00000 171 -3.6525 2.00000 172 -3.5963 2.00000 173 -3.5884 2.00000 174 -3.5154 2.00000 175 -3.4951 2.00000 176 -3.4881 2.00000 177 -3.4588 2.00000 178 -3.4436 2.00000 179 -3.4243 2.00000 180 -3.3860 2.00000 181 -3.2705 2.00000 182 -3.2124 2.00000 183 -3.2018 2.00000 184 -3.1997 2.00000 185 -3.1729 2.00000 186 -3.1703 2.00000 187 -3.1559 2.00000 188 -3.1288 2.00000 189 -3.1146 2.00000 190 -3.1005 2.00000 191 -3.0931 2.00000 192 -3.0427 2.00000 193 -3.0384 2.00000 194 -2.9405 2.00000 195 -2.9218 2.00000 196 -2.9206 2.00000 197 -2.8864 2.00000 198 -2.8377 2.00000 199 -2.8244 2.00000 200 -2.8045 2.00000 201 -2.7302 2.00000 202 -2.7284 2.00000 203 -2.6966 2.00000 204 -2.6881 2.00000 205 -2.6304 2.00000 206 -2.6284 2.00000 207 -2.5925 2.00000 208 -2.5835 2.00000 209 -2.4340 2.00000 210 -2.4333 2.00000 211 -2.3854 2.00000 212 -2.3616 2.00000 213 -2.3268 2.00000 214 -2.3206 2.00000 215 -2.2493 2.00000 216 -2.2323 2.00000 217 -2.2250 2.00000 218 -2.2107 2.00000 219 -2.0781 2.00000 220 -2.0721 2.00000 221 -1.9642 2.00000 222 -1.9389 2.00000 223 -1.8375 2.00000 224 -1.8295 2.00000 225 -1.8075 2.00000 226 -1.7939 2.00000 227 -1.7644 2.00000 228 -1.7114 2.00000 229 -1.6813 2.00000 230 -1.6589 2.00000 231 -1.6473 2.00000 232 -1.6398 2.00000 233 -1.6323 2.00000 234 -1.6172 2.00000 235 -1.5711 2.00000 236 -1.5427 2.00000 237 -1.5185 2.00000 238 -1.5050 2.00000 239 -1.3883 2.00000 240 -1.3615 2.00000 241 -1.3344 2.00000 242 -1.3291 2.00000 243 -1.2588 2.00000 244 -1.2445 2.00000 245 -1.1972 2.00000 246 -1.1543 2.00000 247 -1.1143 2.00000 248 -1.0867 2.00000 249 -1.0731 2.00000 250 -1.0673 2.00000 251 -1.0649 2.00000 252 -1.0325 2.00000 253 -1.0179 2.00000 254 -0.9943 2.00000 255 -0.9879 2.00000 256 -0.9713 2.00000 257 -0.9606 2.00000 258 -0.9273 2.00000 259 -0.9251 2.00000 260 -0.8906 2.00000 261 -0.8855 2.00000 262 -0.8766 2.00000 263 -0.8692 2.00000 264 -0.8471 2.00000 265 -0.8255 2.00000 266 -0.8232 2.00000 267 -0.8009 2.00000 268 -0.7949 2.00000 269 -0.7921 2.00000 270 -0.7520 2.00000 271 -0.7472 2.00000 272 -0.7382 2.00000 273 -0.7145 2.00000 274 -0.7051 2.00000 275 -0.6453 2.00000 276 -0.5958 2.00000 277 -0.5872 2.00000 278 -0.5454 2.00000 279 -0.4853 2.00000 280 -0.4768 2.00000 281 5.2300 0.00000 282 5.4395 0.00000 283 5.6606 0.00000 284 5.7191 0.00000 285 6.2962 0.00000 286 6.3740 0.00000 287 6.4432 0.00000 288 6.5265 0.00000 289 6.7826 0.00000 290 6.8488 0.00000 291 6.9473 0.00000 292 7.1123 0.00000 293 7.1418 0.00000 294 7.2585 0.00000 295 7.2781 0.00000 296 7.2862 0.00000 297 7.3184 0.00000 298 7.4201 0.00000 299 7.4833 0.00000 300 7.5459 0.00000 301 7.5466 0.00000 302 7.5668 0.00000 303 7.6714 0.00000 304 7.7536 0.00000 305 7.7971 0.00000 306 7.8240 0.00000 307 7.8672 0.00000 308 7.9191 0.00000 309 7.9374 0.00000 310 7.9668 0.00000 311 8.0030 0.00000 312 8.0247 0.00000 313 8.0363 0.00000 314 8.0808 0.00000 315 8.1179 0.00000 316 8.1283 0.00000 317 8.1534 0.00000 318 8.1968 0.00000 319 8.2114 0.00000 320 8.2583 0.00000 321 8.2985 0.00000 322 8.3229 0.00000 323 8.3646 0.00000 324 8.4561 0.00000 325 8.4712 0.00000 326 8.4869 0.00000 327 8.5173 0.00000 328 8.5444 0.00000 329 8.6035 0.00000 330 8.6047 0.00000 331 8.6963 0.00000 332 8.7180 0.00000 333 8.7306 0.00000 334 8.7618 0.00000 335 8.7911 0.00000 336 8.8273 0.00000 337 8.8304 0.00000 338 8.8740 0.00000 339 8.8912 0.00000 340 8.9052 0.00000 341 8.9782 0.00000 342 8.9843 0.00000 343 9.0457 0.00000 344 9.0562 0.00000 345 9.0865 0.00000 346 9.1089 0.00000 347 9.1477 0.00000 348 9.1531 0.00000 349 9.1831 0.00000 350 9.2118 0.00000 351 9.2693 0.00000 352 9.2894 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9752 2.00000 2 -27.9752 2.00000 3 -27.7659 2.00000 4 -27.7659 2.00000 5 -27.6330 2.00000 6 -27.6330 2.00000 7 -27.6260 2.00000 8 -27.6259 2.00000 9 -23.3755 2.00000 10 -23.3682 2.00000 11 -23.3134 2.00000 12 -23.3058 2.00000 13 -23.1993 2.00000 14 -23.1894 2.00000 15 -23.1335 2.00000 16 -23.1299 2.00000 17 -20.5163 2.00000 18 -20.5132 2.00000 19 -20.1766 2.00000 20 -20.1703 2.00000 21 -19.8323 2.00000 22 -19.8246 2.00000 23 -19.7677 2.00000 24 -19.7454 2.00000 25 -19.7449 2.00000 26 -19.7158 2.00000 27 -19.6879 2.00000 28 -19.6774 2.00000 29 -19.6698 2.00000 30 -19.6270 2.00000 31 -19.6220 2.00000 32 -19.6099 2.00000 33 -19.5721 2.00000 34 -19.5700 2.00000 35 -19.4865 2.00000 36 -19.4180 2.00000 37 -19.3501 2.00000 38 -19.2979 2.00000 39 -19.1971 2.00000 40 -19.1752 2.00000 41 -19.1474 2.00000 42 -19.1108 2.00000 43 -19.0939 2.00000 44 -19.0859 2.00000 45 -19.0775 2.00000 46 -19.0775 2.00000 47 -19.0760 2.00000 48 -19.0533 2.00000 49 -19.0316 2.00000 50 -19.0238 2.00000 51 -19.0122 2.00000 52 -18.9978 2.00000 53 -18.9857 2.00000 54 -18.9695 2.00000 55 -18.9311 2.00000 56 -18.9178 2.00000 57 -18.8974 2.00000 58 -18.8941 2.00000 59 -18.8924 2.00000 60 -18.8712 2.00000 61 -18.8344 2.00000 62 -18.8113 2.00000 63 -13.5131 2.00000 64 -13.5122 2.00000 65 -13.0468 2.00000 66 -13.0462 2.00000 67 -12.9602 2.00000 68 -12.9595 2.00000 69 -12.8298 2.00000 70 -12.8268 2.00000 71 -11.4996 2.00000 72 -11.4995 2.00000 73 -11.4797 2.00000 74 -11.4761 2.00000 75 -11.4549 2.00000 76 -11.4548 2.00000 77 -11.2978 2.00000 78 -11.2957 2.00000 79 -11.2735 2.00000 80 -11.2716 2.00000 81 -11.2645 2.00000 82 -11.2639 2.00000 83 -11.2293 2.00000 84 -11.2219 2.00000 85 -11.1816 2.00000 86 -11.1800 2.00000 87 -11.1476 2.00000 88 -11.1443 2.00000 89 -11.1334 2.00000 90 -11.1307 2.00000 91 -11.1285 2.00000 92 -11.1243 2.00000 93 -11.1126 2.00000 94 -11.1113 2.00000 95 -9.3596 2.00000 96 -9.2587 2.00000 97 -9.1243 2.00000 98 -9.1123 2.00000 99 -9.0525 2.00000 100 -9.0072 2.00000 101 -8.9196 2.00000 102 -8.8105 2.00000 103 -8.2858 2.00000 104 -8.2793 2.00000 105 -8.0956 2.00000 106 -8.0899 2.00000 107 -7.8194 2.00000 108 -7.8148 2.00000 109 -7.7993 2.00000 110 -7.7627 2.00000 111 -7.6649 2.00000 112 -7.6569 2.00000 113 -7.5744 2.00000 114 -7.5567 2.00000 115 -7.5481 2.00000 116 -7.5367 2.00000 117 -7.4903 2.00000 118 -7.4632 2.00000 119 -7.4133 2.00000 120 -7.3882 2.00000 121 -7.3842 2.00000 122 -7.2988 2.00000 123 -7.2690 2.00000 124 -7.1995 2.00000 125 -7.0928 2.00000 126 -6.9719 2.00000 127 -6.8680 2.00000 128 -6.8528 2.00000 129 -6.7438 2.00000 130 -6.7327 2.00000 131 -6.6966 2.00000 132 -6.5719 2.00000 133 -6.5678 2.00000 134 -6.5369 2.00000 135 -6.4816 2.00000 136 -6.4215 2.00000 137 -6.3892 2.00000 138 -6.3389 2.00000 139 -6.3337 2.00000 140 -6.3056 2.00000 141 -6.2363 2.00000 142 -6.2352 2.00000 143 -6.1923 2.00000 144 -6.1543 2.00000 145 -6.0336 2.00000 146 -5.9645 2.00000 147 -5.7952 2.00000 148 -5.7951 2.00000 149 -5.4998 2.00000 150 -5.4634 2.00000 151 -5.4072 2.00000 152 -5.3177 2.00000 153 -5.3172 2.00000 154 -5.2178 2.00000 155 -4.9503 2.00000 156 -4.9030 2.00000 157 -4.7813 2.00000 158 -4.7371 2.00000 159 -4.6553 2.00000 160 -4.5501 2.00000 161 -4.4930 2.00000 162 -4.4681 2.00000 163 -4.4240 2.00000 164 -4.3388 2.00000 165 -4.2126 2.00000 166 -4.1915 2.00000 167 -4.0757 2.00000 168 -4.0272 2.00000 169 -3.8400 2.00000 170 -3.8378 2.00000 171 -3.6554 2.00000 172 -3.6395 2.00000 173 -3.5317 2.00000 174 -3.5213 2.00000 175 -3.4854 2.00000 176 -3.4814 2.00000 177 -3.4724 2.00000 178 -3.4536 2.00000 179 -3.4286 2.00000 180 -3.3943 2.00000 181 -3.2350 2.00000 182 -3.2246 2.00000 183 -3.2193 2.00000 184 -3.1977 2.00000 185 -3.1914 2.00000 186 -3.1494 2.00000 187 -3.1254 2.00000 188 -3.1048 2.00000 189 -3.0966 2.00000 190 -3.0897 2.00000 191 -3.0873 2.00000 192 -3.0463 2.00000 193 -3.0437 2.00000 194 -2.9956 2.00000 195 -2.9718 2.00000 196 -2.9183 2.00000 197 -2.8781 2.00000 198 -2.8488 2.00000 199 -2.8050 2.00000 200 -2.7841 2.00000 201 -2.7254 2.00000 202 -2.7162 2.00000 203 -2.7007 2.00000 204 -2.6624 2.00000 205 -2.6592 2.00000 206 -2.6167 2.00000 207 -2.5777 2.00000 208 -2.5615 2.00000 209 -2.4873 2.00000 210 -2.4327 2.00000 211 -2.3929 2.00000 212 -2.3561 2.00000 213 -2.3491 2.00000 214 -2.2935 2.00000 215 -2.2396 2.00000 216 -2.2364 2.00000 217 -2.2293 2.00000 218 -2.2126 2.00000 219 -2.0768 2.00000 220 -2.0748 2.00000 221 -1.9708 2.00000 222 -1.9434 2.00000 223 -1.8544 2.00000 224 -1.8253 2.00000 225 -1.8221 2.00000 226 -1.7914 2.00000 227 -1.7594 2.00000 228 -1.7143 2.00000 229 -1.6839 2.00000 230 -1.6513 2.00000 231 -1.6416 2.00000 232 -1.6311 2.00000 233 -1.6255 2.00000 234 -1.6203 2.00000 235 -1.5614 2.00000 236 -1.5424 2.00000 237 -1.5155 2.00000 238 -1.5008 2.00000 239 -1.3974 2.00000 240 -1.3566 2.00000 241 -1.3509 2.00000 242 -1.3304 2.00000 243 -1.2803 2.00000 244 -1.2733 2.00000 245 -1.1810 2.00000 246 -1.1501 2.00000 247 -1.1028 2.00000 248 -1.0933 2.00000 249 -1.0607 2.00000 250 -1.0550 2.00000 251 -1.0409 2.00000 252 -1.0325 2.00000 253 -1.0108 2.00000 254 -1.0051 2.00000 255 -0.9854 2.00000 256 -0.9832 2.00000 257 -0.9425 2.00000 258 -0.9220 2.00000 259 -0.9130 2.00000 260 -0.9089 2.00000 261 -0.8958 2.00000 262 -0.8927 2.00000 263 -0.8450 2.00000 264 -0.8317 2.00000 265 -0.8285 2.00000 266 -0.8218 2.00000 267 -0.8181 2.00000 268 -0.8102 2.00000 269 -0.7900 2.00000 270 -0.7586 2.00000 271 -0.7491 2.00000 272 -0.7418 2.00000 273 -0.7056 2.00000 274 -0.7015 2.00000 275 -0.6573 2.00000 276 -0.6125 2.00000 277 -0.5808 2.00000 278 -0.5380 2.00000 279 -0.4821 2.00000 280 -0.4711 2.00000 281 5.3156 0.00000 282 5.4727 0.00000 283 5.7320 0.00000 284 5.8445 0.00000 285 5.8818 0.00000 286 6.1764 0.00000 287 6.4693 0.00000 288 6.6314 0.00000 289 6.6498 0.00000 290 6.8339 0.00000 291 7.1012 0.00000 292 7.1125 0.00000 293 7.2254 0.00000 294 7.2710 0.00000 295 7.2718 0.00000 296 7.2846 0.00000 297 7.3712 0.00000 298 7.4497 0.00000 299 7.4559 0.00000 300 7.5194 0.00000 301 7.5933 0.00000 302 7.7313 0.00000 303 7.7391 0.00000 304 7.7892 0.00000 305 7.8044 0.00000 306 7.8137 0.00000 307 7.8721 0.00000 308 7.8835 0.00000 309 7.9122 0.00000 310 7.9758 0.00000 311 8.0061 0.00000 312 8.0525 0.00000 313 8.0756 0.00000 314 8.0902 0.00000 315 8.1028 0.00000 316 8.1487 0.00000 317 8.1757 0.00000 318 8.1924 0.00000 319 8.2073 0.00000 320 8.2641 0.00000 321 8.2734 0.00000 322 8.2754 0.00000 323 8.2929 0.00000 324 8.2986 0.00000 325 8.4539 0.00000 326 8.4949 0.00000 327 8.5210 0.00000 328 8.5765 0.00000 329 8.6196 0.00000 330 8.6495 0.00000 331 8.6855 0.00000 332 8.6915 0.00000 333 8.6973 0.00000 334 8.7431 0.00000 335 8.7580 0.00000 336 8.7656 0.00000 337 8.7768 0.00000 338 8.7936 0.00000 339 8.8665 0.00000 340 8.9462 0.00000 341 8.9673 0.00000 342 9.0160 0.00000 343 9.0747 0.00000 344 9.1041 0.00000 345 9.1249 0.00000 346 9.1256 0.00000 347 9.1404 0.00000 348 9.1770 0.00000 349 9.1948 0.00000 350 9.2563 0.00000 351 9.2643 0.00000 352 9.3396 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.154 0.000 -0.001 -0.002 0.000 -0.000 -0.002 0.154 -2.163 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.723 0.000 -0.000 -16.477 0.000 -0.000 -0.001 -0.001 0.000 -16.725 0.002 0.000 -16.480 0.002 -0.002 -0.003 -0.000 0.002 -16.724 -0.000 0.002 -16.479 0.000 0.000 -16.477 0.000 -0.000 -16.228 0.000 -0.000 -0.000 -0.001 0.000 -16.480 0.002 0.000 -16.230 0.002 -0.002 -0.003 -0.000 0.002 -16.479 -0.000 0.002 -16.229 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 -0.003 -0.001 -0.000 -0.003 -0.001 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.012 -0.047 0.000 0.012 0.047 0.000 0.000 0.001 -0.001 0.000 -0.006 0.225 0.000 0.070 0.062 0.000 -0.062 -0.037 0.000 0.000 0.002 0.001 -0.001 0.000 0.000 3.396 0.000 0.000 -1.368 0.000 0.000 0.043 0.009 0.000 0.000 0.000 -0.012 0.070 0.000 3.307 0.043 0.000 -1.311 -0.028 0.000 0.000 0.031 -0.009 -0.009 -0.047 0.062 0.000 0.043 3.293 0.000 -0.028 -1.285 0.000 0.000 -0.026 -0.015 0.001 0.000 0.000 -1.368 0.000 0.000 1.350 -0.000 0.000 -0.032 -0.008 0.000 0.000 0.000 0.012 -0.062 0.000 -1.311 -0.028 -0.000 1.325 0.014 0.000 0.000 -0.025 0.012 0.008 0.047 -0.037 0.000 -0.028 -1.285 0.000 0.014 1.287 0.000 0.000 0.020 0.014 0.003 0.000 0.000 0.043 0.000 0.000 -0.032 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.031 -0.026 0.000 -0.025 0.020 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.009 -0.015 0.000 0.012 0.014 0.000 0.000 0.002 0.003 -0.000 0.000 -0.001 0.000 -0.009 0.001 0.000 0.008 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2970488 Edisp (eV): -12.35857 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1150.79692 1150.79692 1150.79692 Ewald -5192.67485 -7897.11972 -7863.70934 0.00000 -0.00000 355.87613 Hartree 5848.55617 4067.11802 4175.06498 -0.00002 0.00003 313.86007 E(xc) -2508.73653 -2514.21961 -2513.56680 0.00016 0.00002 0.65884 Local -8878.24856 -4610.38769 -4702.89720 0.00182 -0.00002 -685.46018 n-local -687.22921 -694.62731 -696.95556 -0.01317 -0.00031 -1.33675 augment 154.49494 167.78257 163.49986 -0.00073 0.00011 1.91057 Kinetic 10126.83503 10345.12866 10302.29526 0.06174 0.00535 14.49343 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.07256 -13.43418 -13.88833 -0.00000 0.00000 0.38131 ------------------------------------------------------------------------------------- Total 0.72134 1.03765 0.63980 0.00000 0.00000 0.38342 in kB 0.77024 1.10799 0.68317 0.00000 0.00000 0.40941 external pressure = 0.85 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1500.47 direct lattice vectors reciprocal lattice vectors 19.495166399 0.000000000 -0.097800061 0.051317891 -0.061251221 0.004609659 9.747583199 8.163102606 -0.048900031 0.000000000 0.122502442 0.000000000 -0.847305493 0.000000000 9.432786437 0.000532069 0.000000000 0.106061007 length of vectors 19.495411710 12.714323167 9.470764835 0.080040533 0.122502442 0.106062341 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.137E+03 0.256E-05 0.572E+02 0.136E+03 0.807E-11 -.575E+02 0.111E+01 0.000E+00 0.356E+00 0.364E-02 0.546E-06 0.394E-02 0.137E+03 -.256E-05 -.572E+02 -.136E+03 -.762E-11 0.575E+02 -.111E+01 0.000E+00 -.356E+00 -.364E-02 -.546E-06 -.394E-02 -.145E+03 0.253E-05 0.719E+02 0.144E+03 0.110E-10 -.718E+02 0.997E+00 0.000E+00 -.784E-01 -.798E-02 -.771E-06 0.377E-03 0.145E+03 -.253E-05 -.719E+02 -.144E+03 0.382E-12 0.718E+02 -.997E+00 0.000E+00 0.784E-01 0.798E-02 0.771E-06 -.377E-03 -.329E+02 -.770E+02 -.709E+02 0.322E+02 0.763E+02 0.711E+02 0.572E+00 0.636E+00 -.153E+00 0.625E-02 -.224E-02 -.946E-03 0.329E+02 -.770E+02 0.709E+02 -.322E+02 0.763E+02 -.711E+02 -.572E+00 0.636E+00 0.153E+00 -.625E-02 -.224E-02 0.945E-03 0.329E+02 0.770E+02 0.709E+02 -.322E+02 -.763E+02 -.711E+02 -.572E+00 -.636E+00 0.153E+00 -.625E-02 0.224E-02 0.946E-03 -.329E+02 0.770E+02 -.709E+02 0.322E+02 -.763E+02 0.711E+02 0.572E+00 -.636E+00 -.153E+00 0.625E-02 0.224E-02 -.945E-03 -.207E-12 0.156E-13 -.277E-11 -.476E-13 0.452E-13 -.128E-14 0.331E-23 0.000E+00 0.000E+00 -.638E-12 -.174E-12 0.288E-12 0.502E-13 -.516E-14 -.335E-14 -.293E-11 -.870E-11 0.193E-11 0.827E-24 0.000E+00 0.000E+00 0.538E-12 0.634E-12 -.971E-12 -.413E-13 -.335E-13 -.223E-13 0.135E-13 -.552E-13 0.890E-13 -.207E-24 0.000E+00 0.000E+00 0.527E-12 -.191E-13 0.828E-13 -.601E-12 -.343E-12 0.207E-11 0.231E-13 -.346E-13 0.289E-13 0.517E-24 0.000E+00 -.165E-23 0.468E-12 0.529E-12 0.874E-12 0.240E+01 0.132E+01 -.212E+01 -.239E+01 -.113E+01 0.175E+01 -.174E-02 -.790E-01 0.434E+00 0.982E-04 -.126E-02 -.211E-03 -.240E+01 0.132E+01 0.212E+01 0.239E+01 -.113E+01 -.175E+01 0.174E-02 -.790E-01 -.434E+00 -.984E-04 -.126E-02 0.211E-03 -.240E+01 -.132E+01 0.212E+01 0.239E+01 0.113E+01 -.175E+01 0.174E-02 0.790E-01 -.434E+00 -.982E-04 0.126E-02 0.211E-03 0.240E+01 -.132E+01 -.212E+01 -.239E+01 0.113E+01 0.175E+01 -.174E-02 0.790E-01 0.434E+00 0.984E-04 0.126E-02 -.211E-03 -.515E+02 0.202E+01 -.356E+01 0.502E+02 -.372E+01 0.314E+01 0.134E+01 0.167E+01 0.439E+00 0.379E-02 -.228E-02 -.106E-02 0.515E+02 0.202E+01 0.356E+01 -.502E+02 -.372E+01 -.314E+01 -.134E+01 0.167E+01 -.439E+00 -.379E-02 -.228E-02 0.106E-02 0.515E+02 -.202E+01 0.356E+01 -.502E+02 0.372E+01 -.314E+01 -.134E+01 -.167E+01 -.439E+00 -.379E-02 0.228E-02 0.106E-02 -.515E+02 -.202E+01 -.356E+01 0.502E+02 0.372E+01 0.314E+01 0.134E+01 -.167E+01 0.439E+00 0.379E-02 0.228E-02 -.106E-02 0.547E+02 -.196E+01 0.301E+01 -.571E+02 0.323E+01 -.239E+01 0.236E+01 -.129E+01 -.731E+00 -.149E-02 -.360E-02 0.233E-03 -.547E+02 -.196E+01 -.301E+01 0.571E+02 0.323E+01 0.239E+01 -.236E+01 -.129E+01 0.731E+00 0.149E-02 -.360E-02 -.234E-03 -.547E+02 0.196E+01 -.301E+01 0.571E+02 -.323E+01 0.239E+01 -.236E+01 0.129E+01 0.731E+00 0.149E-02 0.360E-02 -.233E-03 0.547E+02 0.196E+01 0.301E+01 -.571E+02 -.323E+01 -.239E+01 0.236E+01 0.129E+01 -.731E+00 -.149E-02 0.360E-02 0.234E-03 -.489E+00 -.213E-05 -.518E+02 0.200E+00 -.261E-11 0.520E+02 0.332E+00 0.271E-19 -.160E+00 -.188E-02 -.467E-06 -.542E-03 0.489E+00 0.213E-05 0.518E+02 -.200E+00 0.265E-11 -.520E+02 -.332E+00 -.271E-19 0.160E+00 0.188E-02 0.467E-06 0.542E-03 0.656E+01 -.252E-06 0.638E+02 -.667E+01 -.478E-12 -.643E+02 0.114E+00 -.542E-19 0.444E+00 0.160E-02 -.191E-06 0.123E-02 -.656E+01 0.252E-06 -.638E+02 0.667E+01 0.105E-11 0.643E+02 -.114E+00 0.542E-19 -.444E+00 -.160E-02 0.191E-06 -.123E-02 0.120E+02 -.779E+02 0.367E+02 -.122E+02 0.781E+02 -.371E+02 0.294E+00 -.152E+00 0.273E+00 0.470E-02 -.262E-02 0.203E-02 -.120E+02 -.779E+02 -.367E+02 0.122E+02 0.781E+02 0.371E+02 -.294E+00 -.152E+00 -.273E+00 -.470E-02 -.262E-02 -.203E-02 -.120E+02 0.779E+02 -.367E+02 0.122E+02 -.781E+02 0.371E+02 -.294E+00 0.152E+00 -.273E+00 -.470E-02 0.262E-02 -.203E-02 0.120E+02 0.779E+02 0.367E+02 -.122E+02 -.781E+02 -.371E+02 0.294E+00 0.152E+00 0.273E+00 0.470E-02 0.262E-02 0.203E-02 0.160E+02 -.199E+03 0.115E+03 -.265E+02 0.233E+03 -.138E+03 0.106E+02 -.340E+02 0.225E+02 0.107E-03 -.261E-02 -.278E-03 -.160E+02 -.199E+03 -.115E+03 0.265E+02 0.233E+03 0.138E+03 -.106E+02 -.340E+02 -.225E+02 -.107E-03 -.261E-02 0.277E-03 -.160E+02 0.199E+03 -.115E+03 0.265E+02 -.233E+03 0.138E+03 -.106E+02 0.340E+02 -.225E+02 -.107E-03 0.261E-02 0.278E-03 0.160E+02 0.199E+03 0.115E+03 -.265E+02 -.233E+03 -.138E+03 0.106E+02 0.340E+02 0.225E+02 0.107E-03 0.261E-02 -.277E-03 0.142E+02 0.211E+03 0.117E+03 -.234E+02 -.246E+03 -.141E+03 0.922E+01 0.351E+02 0.244E+02 0.224E-02 -.442E-02 0.868E-03 -.142E+02 0.211E+03 -.117E+03 0.234E+02 -.246E+03 0.141E+03 -.922E+01 0.351E+02 -.244E+02 -.224E-02 -.442E-02 -.868E-03 -.142E+02 -.211E+03 -.117E+03 0.234E+02 0.246E+03 0.141E+03 -.922E+01 -.351E+02 -.244E+02 -.224E-02 0.442E-02 -.868E-03 0.142E+02 -.211E+03 0.117E+03 -.234E+02 0.246E+03 -.141E+03 0.922E+01 -.351E+02 0.244E+02 0.224E-02 0.442E-02 0.868E-03 0.335E+02 0.294E+02 -.222E+03 -.465E+02 -.335E+02 0.263E+03 0.130E+02 0.408E+01 -.400E+02 0.247E-02 -.632E-02 0.895E-03 -.335E+02 0.294E+02 0.222E+03 0.465E+02 -.335E+02 -.263E+03 -.130E+02 0.408E+01 0.400E+02 -.247E-02 -.632E-02 -.895E-03 -.335E+02 -.294E+02 0.222E+03 0.465E+02 0.335E+02 -.263E+03 -.130E+02 -.408E+01 0.400E+02 -.247E-02 0.632E-02 -.895E-03 0.335E+02 -.294E+02 -.222E+03 -.465E+02 0.335E+02 0.263E+03 0.130E+02 -.408E+01 -.400E+02 0.247E-02 0.632E-02 0.895E-03 -.100E+02 -.203E+03 0.919E+02 0.228E+01 0.238E+03 -.108E+03 0.776E+01 -.357E+02 0.163E+02 0.452E-02 -.547E-02 0.129E-03 0.100E+02 -.203E+03 -.919E+02 -.228E+01 0.238E+03 0.108E+03 -.776E+01 -.357E+02 -.163E+02 -.452E-02 -.547E-02 -.128E-03 0.100E+02 0.203E+03 -.919E+02 -.228E+01 -.238E+03 0.108E+03 -.776E+01 0.357E+02 -.163E+02 -.452E-02 0.547E-02 -.129E-03 -.100E+02 0.203E+03 0.919E+02 0.228E+01 -.238E+03 -.108E+03 0.776E+01 0.357E+02 0.163E+02 0.452E-02 0.547E-02 0.128E-03 0.842E+01 0.198E+03 0.924E+02 -.175E+02 -.232E+03 -.107E+03 0.919E+01 0.335E+02 0.150E+02 0.119E-02 0.225E-03 0.110E-02 -.842E+01 0.198E+03 -.924E+02 0.175E+02 -.232E+03 0.107E+03 -.919E+01 0.335E+02 -.150E+02 -.119E-02 0.225E-03 -.110E-02 -.842E+01 -.198E+03 -.924E+02 0.175E+02 0.232E+03 0.107E+03 -.919E+01 -.335E+02 -.150E+02 -.119E-02 -.225E-03 -.110E-02 0.842E+01 -.198E+03 0.924E+02 -.175E+02 0.232E+03 -.107E+03 0.919E+01 -.335E+02 0.150E+02 0.119E-02 -.225E-03 0.110E-02 0.194E+02 -.321E+02 -.206E+03 -.313E+02 0.373E+02 0.243E+03 0.120E+02 -.528E+01 -.371E+02 0.174E-02 0.100E-02 -.226E-02 -.194E+02 -.321E+02 0.206E+03 0.313E+02 0.373E+02 -.243E+03 -.120E+02 -.528E+01 0.371E+02 -.174E-02 0.100E-02 0.226E-02 -.194E+02 0.321E+02 0.206E+03 0.313E+02 -.373E+02 -.243E+03 -.120E+02 0.528E+01 0.371E+02 -.174E-02 -.100E-02 0.226E-02 0.194E+02 0.321E+02 -.206E+03 -.313E+02 -.373E+02 0.243E+03 0.120E+02 0.528E+01 -.371E+02 0.174E-02 -.100E-02 -.226E-02 -.243E+03 -.457E+02 -.844E+01 0.283E+03 0.521E+02 0.125E+02 -.402E+02 -.633E+01 -.408E+01 0.516E-02 -.860E-03 0.876E-03 0.243E+03 -.457E+02 0.844E+01 -.283E+03 0.521E+02 -.125E+02 0.402E+02 -.633E+01 0.408E+01 -.516E-02 -.860E-03 -.876E-03 0.243E+03 0.457E+02 0.844E+01 -.283E+03 -.521E+02 -.125E+02 0.402E+02 0.633E+01 0.408E+01 -.516E-02 0.860E-03 -.876E-03 -.243E+03 0.457E+02 -.844E+01 0.283E+03 -.521E+02 0.125E+02 -.402E+02 0.633E+01 -.408E+01 0.516E-02 0.860E-03 0.876E-03 -.277E+03 0.176E+02 0.628E+01 0.324E+03 -.194E+02 -.542E+01 -.469E+02 0.188E+01 -.923E+00 -.109E-02 -.157E-02 -.199E-03 0.277E+03 0.176E+02 -.628E+01 -.324E+03 -.194E+02 0.542E+01 0.469E+02 0.188E+01 0.923E+00 0.109E-02 -.157E-02 0.199E-03 0.277E+03 -.176E+02 -.628E+01 -.324E+03 0.194E+02 0.542E+01 0.469E+02 -.188E+01 0.923E+00 0.109E-02 0.157E-02 0.199E-03 -.277E+03 -.176E+02 0.628E+01 0.324E+03 0.194E+02 -.542E+01 -.469E+02 -.188E+01 -.923E+00 -.109E-02 0.157E-02 -.199E-03 -.432E+01 -.307E-05 -.971E+02 -.160E+02 -.224E-11 0.660E+02 0.205E+02 0.000E+00 0.310E+02 0.404E-02 -.280E-06 -.196E-02 0.432E+01 0.307E-05 0.971E+02 0.160E+02 -.362E-11 -.660E+02 -.205E+02 0.000E+00 -.310E+02 -.404E-02 0.280E-06 0.196E-02 0.599E+01 -.587E-05 -.998E+02 -.883E+01 -.506E-12 0.660E+02 0.283E+01 -.271E-19 0.340E+02 0.889E-02 0.159E-07 -.106E-01 -.599E+01 0.587E-05 0.998E+02 0.883E+01 0.818E-12 -.660E+02 -.283E+01 0.271E-19 -.340E+02 -.889E-02 -.159E-07 0.106E-01 0.261E+02 0.550E+02 -.536E+01 -.303E+02 -.207E+02 -.241E+01 0.418E+01 -.342E+02 0.776E+01 -.316E-03 -.846E-03 -.148E-02 -.261E+02 0.550E+02 0.536E+01 0.303E+02 -.207E+02 0.241E+01 -.418E+01 -.342E+02 -.776E+01 0.315E-03 -.846E-03 0.148E-02 -.261E+02 -.550E+02 0.536E+01 0.303E+02 0.207E+02 0.241E+01 -.418E+01 0.342E+02 -.776E+01 0.316E-03 0.846E-03 0.148E-02 0.261E+02 -.550E+02 -.536E+01 -.303E+02 0.207E+02 -.241E+01 0.418E+01 0.342E+02 0.776E+01 -.315E-03 0.846E-03 -.148E-02 0.162E+01 -.900E+02 0.148E+03 -.273E+02 0.739E+02 -.175E+03 0.256E+02 0.161E+02 0.269E+02 0.585E-02 -.409E-02 0.503E-02 -.162E+01 -.900E+02 -.148E+03 0.273E+02 0.739E+02 0.175E+03 -.256E+02 0.161E+02 -.269E+02 -.585E-02 -.409E-02 -.503E-02 -.162E+01 0.900E+02 -.148E+03 0.273E+02 -.739E+02 0.175E+03 -.256E+02 -.161E+02 -.269E+02 -.585E-02 0.409E-02 -.503E-02 0.162E+01 0.900E+02 0.148E+03 -.273E+02 -.739E+02 -.175E+03 0.256E+02 -.161E+02 0.269E+02 0.585E-02 0.409E-02 0.503E-02 -.186E+02 0.577E+02 0.134E+03 0.106E+01 -.291E+02 -.154E+03 0.176E+02 -.286E+02 0.200E+02 0.448E-03 -.415E-02 0.494E-02 0.186E+02 0.577E+02 -.134E+03 -.106E+01 -.291E+02 0.154E+03 -.176E+02 -.286E+02 -.200E+02 -.449E-03 -.415E-02 -.494E-02 0.186E+02 -.577E+02 -.134E+03 -.106E+01 0.291E+02 0.154E+03 -.176E+02 0.286E+02 -.200E+02 -.448E-03 0.415E-02 -.494E-02 -.186E+02 -.577E+02 0.134E+03 0.106E+01 0.291E+02 -.154E+03 0.176E+02 0.286E+02 0.200E+02 0.449E-03 0.415E-02 0.494E-02 -.161E+02 0.314E+02 -.327E+02 0.356E+02 -.829E+01 0.454E+02 -.194E+02 -.231E+02 -.127E+02 0.273E-02 -.403E-02 0.836E-03 0.161E+02 0.314E+02 0.327E+02 -.356E+02 -.829E+01 -.454E+02 0.194E+02 -.231E+02 0.127E+02 -.273E-02 -.403E-02 -.836E-03 0.161E+02 -.314E+02 0.327E+02 -.356E+02 0.829E+01 -.454E+02 0.194E+02 0.231E+02 0.127E+02 -.273E-02 0.403E-02 -.836E-03 -.161E+02 -.314E+02 -.327E+02 0.356E+02 0.829E+01 0.454E+02 -.194E+02 0.231E+02 -.127E+02 0.273E-02 0.403E-02 0.836E-03 0.233E+02 0.782E-05 -.571E+02 -.521E+02 0.128E-11 0.360E+02 0.287E+02 0.000E+00 0.211E+02 0.102E-01 0.422E-06 -.219E-02 -.233E+02 -.782E-05 0.571E+02 0.521E+02 -.849E-12 -.360E+02 -.287E+02 0.000E+00 -.211E+02 -.102E-01 -.422E-06 0.219E-02 -.732E+02 -.563E-05 -.217E+02 0.808E+02 -.909E-15 0.218E+02 -.763E+01 0.847E-21 -.891E-01 0.479E-03 -.362E-07 -.346E-03 0.732E+02 0.563E-05 0.217E+02 -.808E+02 -.211E-12 -.218E+02 0.763E+01 -.847E-21 0.891E-01 -.479E-03 0.362E-07 0.346E-03 0.154E+02 0.681E-06 -.950E+02 -.175E+02 -.186E-12 0.103E+03 0.215E+01 0.000E+00 -.793E+01 0.263E-03 -.494E-07 -.653E-03 -.154E+02 -.681E-06 0.950E+02 0.175E+02 -.219E-12 -.103E+03 -.215E+01 0.000E+00 0.793E+01 -.263E-03 0.494E-07 0.653E-03 -.493E+02 -.319E-05 -.396E+02 0.557E+02 0.432E-13 0.422E+02 -.638E+01 0.529E-22 -.271E+01 0.100E-02 0.111E-06 -.918E-03 0.493E+02 0.319E-05 0.396E+02 -.557E+02 0.194E-13 -.422E+02 0.638E+01 -.529E-22 0.271E+01 -.100E-02 -.111E-06 0.918E-03 0.518E+02 -.335E-06 -.863E+02 -.569E+02 -.174E-13 0.927E+02 0.522E+01 0.000E+00 -.650E+01 -.598E-03 -.967E-08 -.433E-03 -.518E+02 0.335E-06 0.863E+02 0.569E+02 0.915E-13 -.927E+02 -.522E+01 0.000E+00 0.650E+01 0.598E-03 0.967E-08 0.433E-03 -.377E+02 0.306E+02 -.466E+02 0.423E+02 -.329E+02 0.515E+02 -.466E+01 0.225E+01 -.490E+01 -.420E-03 0.233E-03 -.276E-03 0.377E+02 0.306E+02 0.466E+02 -.423E+02 -.329E+02 -.515E+02 0.466E+01 0.225E+01 0.490E+01 0.420E-03 0.233E-03 0.276E-03 0.377E+02 -.306E+02 0.466E+02 -.423E+02 0.329E+02 -.515E+02 0.466E+01 -.225E+01 0.490E+01 0.420E-03 -.233E-03 0.276E-03 -.377E+02 -.306E+02 -.466E+02 0.423E+02 0.329E+02 0.515E+02 -.466E+01 -.225E+01 -.490E+01 -.420E-03 -.233E-03 -.276E-03 0.445E+02 0.663E+02 0.213E+02 -.490E+02 -.724E+02 -.235E+02 0.457E+01 0.610E+01 0.220E+01 0.208E-03 0.131E-03 0.109E-03 -.445E+02 0.663E+02 -.213E+02 0.490E+02 -.724E+02 0.235E+02 -.457E+01 0.610E+01 -.220E+01 -.208E-03 0.131E-03 -.109E-03 -.445E+02 -.663E+02 -.213E+02 0.490E+02 0.724E+02 0.235E+02 -.457E+01 -.610E+01 -.220E+01 -.208E-03 -.131E-03 -.109E-03 0.445E+02 -.663E+02 0.213E+02 -.490E+02 0.724E+02 -.235E+02 0.457E+01 -.610E+01 0.220E+01 0.208E-03 -.131E-03 0.109E-03 -.695E+02 -.239E+02 0.289E+02 0.772E+02 0.245E+02 -.304E+02 -.750E+01 -.571E+00 0.156E+01 0.799E-03 -.933E-03 0.678E-03 0.695E+02 -.239E+02 -.289E+02 -.772E+02 0.245E+02 0.304E+02 0.750E+01 -.571E+00 -.156E+01 -.799E-03 -.933E-03 -.678E-03 0.695E+02 0.239E+02 -.289E+02 -.772E+02 -.245E+02 0.304E+02 0.750E+01 0.571E+00 -.156E+01 -.799E-03 0.933E-03 -.678E-03 -.695E+02 0.239E+02 0.289E+02 0.772E+02 -.245E+02 -.304E+02 -.750E+01 0.571E+00 0.156E+01 0.799E-03 0.933E-03 0.678E-03 0.624E+01 -.482E+02 -.279E+02 -.788E+01 0.528E+02 0.344E+02 0.173E+01 -.456E+01 -.655E+01 0.675E-03 -.123E-02 0.642E-03 -.624E+01 -.482E+02 0.279E+02 0.788E+01 0.528E+02 -.344E+02 -.173E+01 -.456E+01 0.655E+01 -.676E-03 -.123E-02 -.642E-03 -.624E+01 0.482E+02 0.279E+02 0.788E+01 -.528E+02 -.344E+02 -.173E+01 0.456E+01 0.655E+01 -.675E-03 0.123E-02 -.642E-03 0.624E+01 0.482E+02 -.279E+02 -.788E+01 -.528E+02 0.344E+02 0.173E+01 0.456E+01 -.655E+01 0.676E-03 0.123E-02 0.642E-03 -.694E+02 0.403E+02 0.333E+02 0.765E+02 -.436E+02 -.354E+02 -.713E+01 0.329E+01 0.208E+01 0.394E-03 -.255E-03 0.634E-03 0.694E+02 0.403E+02 -.333E+02 -.765E+02 -.436E+02 0.354E+02 0.713E+01 0.329E+01 -.208E+01 -.394E-03 -.255E-03 -.634E-03 0.694E+02 -.403E+02 -.333E+02 -.765E+02 0.436E+02 0.354E+02 0.713E+01 -.329E+01 -.208E+01 -.394E-03 0.255E-03 -.634E-03 -.694E+02 -.403E+02 0.333E+02 0.765E+02 0.436E+02 -.354E+02 -.713E+01 -.329E+01 0.208E+01 0.394E-03 0.255E-03 0.634E-03 0.207E+02 0.476E+02 -.239E+02 -.240E+02 -.523E+02 0.293E+02 0.339E+01 0.474E+01 -.559E+01 0.237E-03 0.983E-04 0.665E-03 -.207E+02 0.476E+02 0.239E+02 0.240E+02 -.523E+02 -.293E+02 -.339E+01 0.474E+01 0.559E+01 -.237E-03 0.982E-04 -.665E-03 -.207E+02 -.476E+02 0.239E+02 0.240E+02 0.523E+02 -.293E+02 -.339E+01 -.474E+01 0.559E+01 -.237E-03 -.983E-04 -.665E-03 0.207E+02 -.476E+02 -.239E+02 -.240E+02 0.523E+02 0.293E+02 0.339E+01 -.474E+01 -.559E+01 0.237E-03 -.982E-04 0.665E-03 -.650E+01 0.802E+02 -.370E+01 0.756E+01 -.879E+02 0.314E+01 -.115E+01 0.768E+01 0.498E+00 0.107E-03 -.860E-04 -.156E-03 0.650E+01 0.802E+02 0.370E+01 -.756E+01 -.879E+02 -.314E+01 0.115E+01 0.768E+01 -.498E+00 -.107E-03 -.860E-04 0.156E-03 0.650E+01 -.802E+02 0.370E+01 -.756E+01 0.879E+02 -.314E+01 0.115E+01 -.768E+01 -.498E+00 -.107E-03 0.860E-04 0.156E-03 -.650E+01 -.802E+02 -.370E+01 0.756E+01 0.879E+02 0.314E+01 -.115E+01 -.768E+01 0.498E+00 0.107E-03 0.860E-04 -.156E-03 0.439E+02 -.850E+01 0.184E+02 -.505E+02 0.100E+02 -.222E+02 0.664E+01 -.158E+01 0.378E+01 0.320E-03 -.350E-03 -.249E-03 -.439E+02 -.850E+01 -.184E+02 0.505E+02 0.100E+02 0.222E+02 -.664E+01 -.158E+01 -.378E+01 -.320E-03 -.350E-03 0.249E-03 -.439E+02 0.850E+01 -.184E+02 0.505E+02 -.100E+02 0.222E+02 -.664E+01 0.158E+01 -.378E+01 -.320E-03 0.350E-03 0.249E-03 0.439E+02 0.850E+01 0.184E+02 -.505E+02 -.100E+02 -.222E+02 0.664E+01 0.158E+01 0.378E+01 0.320E-03 0.350E-03 -.249E-03 -.590E+02 0.207E-05 0.190E+02 0.660E+02 0.326E-12 -.218E+02 -.694E+01 0.000E+00 0.286E+01 0.131E-02 0.706E-07 -.386E-03 0.590E+02 -.207E-05 -.190E+02 -.660E+02 -.238E-12 0.218E+02 0.694E+01 0.000E+00 -.286E+01 -.131E-02 -.706E-07 0.386E-03 0.795E+01 0.348E-06 -.802E+02 -.798E+01 0.142E-12 0.884E+02 0.515E-01 0.000E+00 -.813E+01 0.143E-02 0.113E-06 0.736E-04 -.795E+01 -.348E-06 0.802E+02 0.798E+01 -.585E-13 -.884E+02 -.515E-01 0.000E+00 0.813E+01 -.143E-02 -.113E-06 -.736E-04 ----------------------------------------------------------------------------------------------- 0.524E-10 -.146E-09 0.137E-09 -.252E-12 -.771E-12 0.213E-12 -.178E-13 0.315E-13 -.711E-14 -.511E-11 0.176E-10 -.127E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24710 0.00000 3.92689 -0.060326 0.000000 0.002953 5.40076 0.00000 5.40810 0.060326 0.000000 -0.002953 2.97218 0.00000 8.75676 0.001356 0.000000 -0.006546 15.67569 0.00000 0.57822 -0.001356 0.000000 0.006546 22.55914 5.04281 7.86993 0.012914 0.002895 -0.014465 15.58388 5.04281 1.36726 -0.012914 0.002895 0.014465 5.83630 3.12029 1.41616 -0.012914 -0.002895 0.014465 12.81156 3.12029 7.91883 0.012914 -0.002895 -0.014465 9.32393 0.00000 4.66749 0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.45014 4.08155 4.69194 0.000000 0.000000 -0.000000 14.19772 4.08155 4.64304 0.000000 0.000000 -0.000000 19.28242 4.06336 2.24959 0.010147 0.092136 0.063706 18.86061 4.06336 6.98760 -0.010147 0.092136 -0.063706 9.11303 4.09974 7.03650 -0.010147 -0.092136 -0.063706 9.53483 4.09974 2.29849 0.010147 -0.092136 0.063706 20.96627 5.44098 4.77568 0.022219 -0.029497 0.000353 17.17676 5.44098 4.46151 -0.022219 -0.029497 -0.000353 7.42918 2.72212 4.51041 -0.022219 0.029497 -0.000353 11.21868 2.72212 4.82458 0.022219 0.029497 0.000353 16.72436 2.72981 9.20079 0.047955 -0.030755 -0.105551 21.41867 2.72981 0.03639 -0.047955 -0.030755 0.105551 11.67108 5.43330 0.08529 -0.047955 0.030755 0.105551 6.97678 5.43330 9.24969 0.047955 0.030755 -0.105551 3.83714 0.00000 2.54577 0.027582 0.000000 0.004894 14.81072 0.00000 6.78922 -0.027582 0.000000 -0.004894 2.09438 0.00000 5.72938 -0.000438 0.000000 -0.054241 16.55348 0.00000 3.60560 0.000438 0.000000 0.054241 22.85665 6.37420 1.22309 0.071991 0.005265 -0.056140 15.28637 6.37420 8.01409 -0.071991 0.005265 0.056140 5.53879 1.78890 8.06299 -0.071991 -0.005265 0.056140 13.10907 1.78890 1.27199 0.071991 -0.005265 -0.056140 20.10958 3.79187 8.54940 0.083043 -0.032924 0.050503 18.03344 3.79187 0.68778 -0.083043 -0.032924 -0.050503 8.28586 4.37123 0.73668 -0.083043 0.032924 -0.050503 10.36200 4.37123 8.59830 0.083043 0.032924 0.050503 20.55192 4.38324 3.84607 0.001517 -0.143434 -0.094147 17.59110 4.38324 5.39112 -0.001517 -0.143434 0.094147 7.84352 3.77986 5.44002 -0.001517 0.143434 0.094147 10.80434 3.77986 3.89497 0.001517 0.143434 -0.094147 20.40467 5.18552 6.12159 -0.075487 -0.013878 0.118090 17.73835 5.18552 3.11560 0.075487 -0.013878 -0.118090 7.99077 2.97758 3.16450 0.075487 0.013878 -0.118090 10.65709 2.97758 6.17049 -0.075487 0.013878 0.118090 20.52961 6.77805 4.27860 -0.023122 0.066031 -0.011968 17.61342 6.77805 4.95859 0.023122 0.066031 0.011968 7.86583 1.38506 5.00749 0.023122 -0.066031 0.011968 10.78203 1.38506 4.32750 -0.023122 -0.066031 -0.011968 20.05290 1.39536 9.01571 0.012193 0.053869 -0.027381 18.09012 1.39536 0.22148 -0.012193 0.053869 0.027381 8.34254 6.76774 0.27038 -0.012193 -0.053869 0.027381 10.30532 6.76774 9.06461 0.012193 -0.053869 -0.027381 20.88852 3.02052 1.40850 0.091456 -0.066384 -0.029903 17.25451 3.02052 7.82868 -0.091456 -0.066384 0.029903 7.50692 5.14259 7.87758 -0.091456 0.066384 0.029903 11.14094 5.14259 1.45740 0.091456 0.066384 -0.029903 22.45611 5.49380 4.88109 -0.014343 -0.004694 -0.035851 15.68692 5.49380 4.35610 0.014343 -0.004694 0.035851 5.93933 2.66931 4.40500 0.014343 0.004694 0.035851 12.70853 2.66931 4.92999 -0.014343 0.004694 -0.035851 3.39335 2.67198 0.15498 0.009414 0.071317 -0.040942 15.25451 2.67198 9.18000 -0.009414 0.071317 0.040942 25.00209 5.49112 9.13110 -0.009414 -0.071317 0.040942 13.14094 5.49112 0.10608 0.009414 -0.071317 -0.040942 0.69052 0.00000 2.21822 0.162792 0.000000 -0.014349 17.95734 0.00000 7.11677 -0.162792 0.000000 0.014349 9.67262 0.00000 6.73052 0.016062 0.000000 0.060411 8.97524 0.00000 2.60447 -0.016062 0.000000 -0.060411 3.54704 2.85046 6.12834 -0.044223 0.059154 -0.045650 15.10082 2.85046 3.20665 0.044223 0.059154 0.045650 24.84840 5.31265 3.15775 0.044223 -0.059154 0.045650 13.29462 5.31265 6.07944 -0.044223 -0.059154 -0.045650 19.87315 5.87363 1.47367 -0.146519 -0.070092 -0.043337 18.26988 5.87363 7.76352 0.146519 -0.070092 0.043337 8.52229 2.28947 7.81242 0.146519 0.070092 0.043337 10.12557 2.28947 1.52257 -0.146519 0.070092 -0.043337 19.30021 2.21530 6.21714 0.074368 0.019028 -0.046359 18.84282 2.21530 3.02005 -0.074368 0.019028 0.046359 9.09524 5.94780 3.06895 -0.074368 -0.019028 0.046359 9.55262 5.94780 6.26604 0.074368 -0.019028 -0.046359 3.53675 3.02130 3.20584 0.000313 0.020221 0.021184 15.11111 3.02130 6.12915 -0.000313 0.020221 -0.021184 24.85870 5.14180 6.08025 -0.000313 -0.020221 -0.021184 13.28433 5.14180 3.15694 0.000313 -0.020221 0.021184 11.98857 0.00000 7.88589 -0.034213 0.000000 -0.002866 6.65929 0.00000 1.44910 0.034213 0.000000 0.002866 1.68592 0.00000 2.24640 -0.055954 0.000000 -0.094805 16.96194 0.00000 7.08858 0.055954 0.000000 0.094805 0.44094 0.00000 3.16709 0.063869 0.000000 -0.076469 18.20692 0.00000 6.16789 -0.063869 0.000000 0.076469 10.59520 0.00000 7.14463 0.016027 0.000000 -0.105024 8.05266 0.00000 2.19035 -0.016027 0.000000 0.105024 9.06499 0.00000 7.49331 0.090561 0.000000 -0.046362 9.58287 0.00000 1.84168 -0.090561 0.000000 0.046362 4.19651 2.50798 6.81365 0.017728 -0.060495 0.014681 14.45135 2.50798 2.52133 -0.017728 -0.060495 -0.014681 24.19894 5.65512 2.47243 -0.017728 0.060495 -0.014681 13.94409 5.65512 6.76475 0.017728 0.060495 0.014681 2.99281 2.07964 5.86552 0.042121 -0.023262 0.018411 15.65505 2.07964 3.46947 -0.042121 -0.023262 -0.018411 25.40263 6.08347 3.42057 -0.042121 0.023262 -0.018411 12.74040 6.08347 5.81662 0.042121 0.023262 0.018411 20.84463 5.95901 1.30015 0.109973 0.000394 0.021938 17.29839 5.95901 7.93703 -0.109973 0.000394 -0.021938 7.55081 2.20409 7.98593 -0.109973 -0.000394 -0.021938 11.09705 2.20409 1.34905 0.109973 -0.000394 0.021938 19.69246 6.42753 2.26183 0.084598 0.026671 0.023261 18.45056 6.42753 6.97536 -0.084598 0.026671 -0.023261 8.70298 1.73557 7.02426 -0.084598 -0.026671 -0.023261 9.94488 1.73557 2.31073 0.084598 -0.026671 0.023261 20.16222 1.80982 5.98648 -0.020808 -0.009256 -0.040694 17.98081 1.80982 3.25071 0.020808 -0.009256 0.040694 8.23322 6.35328 3.29961 0.020808 0.009256 0.040694 10.41464 6.35328 6.03538 -0.020808 0.009256 -0.040694 18.91001 1.62290 6.89802 0.047934 0.003398 -0.064001 19.23302 1.62290 2.33917 -0.047934 0.003398 0.064001 9.48544 6.54020 2.38807 -0.047934 -0.003398 0.064001 9.16242 6.54020 6.94692 0.047934 -0.003398 -0.064001 3.67256 2.04489 3.13566 -0.061410 0.060267 -0.050249 14.97530 2.04489 6.19933 0.061410 0.060267 0.050249 24.72288 6.11821 6.15043 0.061410 -0.060267 0.050249 13.42015 6.11821 3.08676 -0.061410 -0.060267 -0.050249 22.18663 3.20393 2.62379 0.034191 -0.036996 -0.007372 15.95640 3.20393 6.61339 -0.034191 -0.036996 0.007372 6.20882 4.95917 6.66229 -0.034191 0.036996 0.007372 12.43904 4.95917 2.67269 0.034191 0.036996 -0.007372 12.91742 0.00000 7.53516 0.015146 0.000000 0.058728 5.73044 0.00000 1.79982 -0.015146 0.000000 -0.058728 12.01138 0.00000 8.86706 0.028929 0.000000 0.005839 6.63648 0.00000 0.46792 -0.028929 0.000000 -0.005839 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2762269475 eV energy without entropy= -688.2762269475 energy(sigma->0) = -688.27622695 d Force = 0.2389880E-01[ 0.122E-01, 0.356E-01] d Energy = 0.2295457E-01 0.944E-03 d Force = 0.4951791E+01[ 0.517E+01, 0.473E+01] d Ewald = 0.1009235E+02-0.514E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1257507E-01 (-0.4393217E+00) number of electron 560.0000045 magnetization augmentation part 35.1696401 magnetization free energy = -0.675905091856E+03 energy without entropy= -0.675905091856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.8067362E-02 (-0.9686515E-02) number of electron 560.0000045 magnetization augmentation part 35.1782099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9000 0.9000 free energy = -0.675913159218E+03 energy without entropy= -0.675913159218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6560831E-03 (-0.2020455E-03) number of electron 560.0000045 magnetization augmentation part 35.1806482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 1.0134 1.7541 free energy = -0.675912503135E+03 energy without entropy= -0.675912503135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1361625E-03 (-0.1568085E-03) number of electron 560.0000045 magnetization augmentation part 35.1809127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.1557 0.9870 0.9870 free energy = -0.675912366972E+03 energy without entropy= -0.675912366972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.5302412E-05 (-0.2398471E-04) number of electron 560.0000045 magnetization augmentation part 35.1798831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3586 2.4048 1.0903 1.0903 0.8488 free energy = -0.675912372275E+03 energy without entropy= -0.675912372275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6023845E-05 (-0.7111631E-05) number of electron 560.0000045 magnetization augmentation part 35.1798831 magnetization free energy = -0.675912378299E+03 energy without entropy= -0.675912378299E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2520 2 -35.2520 3 -35.0291 4 -35.0291 5 -34.8953 6 -34.8953 7 -34.8953 8 -34.8953 9 -39.0181 10 -39.5413 11 -38.8484 12 -38.8484 13 -38.7177 14 -38.7177 15 -38.7177 16 -38.7177 17 -94.8836 18 -94.8836 19 -94.8836 20 -94.8836 21 -94.7678 22 -94.7678 23 -94.7678 24 -94.7678 25 -93.8680 26 -93.8680 27 -93.5024 28 -93.5024 29 -93.2003 30 -93.2003 31 -93.2003 32 -93.2003 33 -74.3158 34 -74.3158 35 -74.3158 36 -74.3158 37 -74.3543 38 -74.3543 39 -74.3543 40 -74.3543 41 -74.4025 42 -74.4025 43 -74.4025 44 -74.4025 45 -74.5269 46 -74.5269 47 -74.5269 48 -74.5269 49 -74.4778 50 -74.4778 51 -74.4778 52 -74.4778 53 -74.4230 54 -74.4230 55 -74.4230 56 -74.4230 57 -74.4864 58 -74.4864 59 -74.4864 60 -74.4864 61 -74.1076 62 -74.1076 63 -74.1076 64 -74.1076 65 -75.7800 66 -75.7800 67 -75.2360 68 -75.2360 69 -75.1255 70 -75.1255 71 -75.1255 72 -75.1255 73 -74.6470 74 -74.6470 75 -74.6470 76 -74.6470 77 -74.9850 78 -74.9850 79 -74.9850 80 -74.9850 81 -74.9456 82 -74.9456 83 -74.9456 84 -74.9456 85 -75.1572 86 -75.1572 87 -38.8801 88 -38.8801 89 -39.5300 90 -39.5300 91 -38.0579 92 -38.0579 93 -39.3405 94 -39.3405 95 -38.2560 96 -38.2560 97 -38.2560 98 -38.2560 99 -38.7847 100 -38.7847 101 -38.7847 102 -38.7847 103 -38.0007 104 -38.0007 105 -38.0007 106 -38.0007 107 -38.5090 108 -38.5090 109 -38.5090 110 -38.5090 111 -38.6413 112 -38.6414 113 -38.6413 114 -38.6414 115 -38.6512 116 -38.6512 117 -38.6512 118 -38.6512 119 -38.5054 120 -38.5054 121 -38.5054 122 -38.5054 123 -38.1587 124 -38.1588 125 -38.1587 126 -38.1588 127 -38.6160 128 -38.6160 129 -38.7784 130 -38.7784 E-fermi : -0.1383 XC(G=0): -8.6227 alpha+bet : -7.8542 Fermi energy: -0.1383048867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9769 2.00000 2 -27.9769 2.00000 3 -27.7680 2.00000 4 -27.7679 2.00000 5 -27.6311 2.00000 6 -27.6311 2.00000 7 -27.6241 2.00000 8 -27.6240 2.00000 9 -23.3728 2.00000 10 -23.3620 2.00000 11 -23.3067 2.00000 12 -23.3030 2.00000 13 -23.2059 2.00000 14 -23.1985 2.00000 15 -23.1430 2.00000 16 -23.1369 2.00000 17 -20.4940 2.00000 18 -20.4850 2.00000 19 -20.1645 2.00000 20 -20.1489 2.00000 21 -19.8370 2.00000 22 -19.8332 2.00000 23 -19.7645 2.00000 24 -19.7590 2.00000 25 -19.7342 2.00000 26 -19.7312 2.00000 27 -19.6722 2.00000 28 -19.6666 2.00000 29 -19.6471 2.00000 30 -19.6386 2.00000 31 -19.6158 2.00000 32 -19.5897 2.00000 33 -19.5771 2.00000 34 -19.5658 2.00000 35 -19.4641 2.00000 36 -19.4518 2.00000 37 -19.3280 2.00000 38 -19.3250 2.00000 39 -19.1981 2.00000 40 -19.1632 2.00000 41 -19.1343 2.00000 42 -19.1219 2.00000 43 -19.1043 2.00000 44 -19.0885 2.00000 45 -19.0726 2.00000 46 -19.0716 2.00000 47 -19.0678 2.00000 48 -19.0349 2.00000 49 -19.0235 2.00000 50 -19.0215 2.00000 51 -19.0212 2.00000 52 -18.9950 2.00000 53 -18.9799 2.00000 54 -18.9721 2.00000 55 -18.9329 2.00000 56 -18.9221 2.00000 57 -18.9105 2.00000 58 -18.9056 2.00000 59 -18.8962 2.00000 60 -18.8782 2.00000 61 -18.8485 2.00000 62 -18.8246 2.00000 63 -13.5231 2.00000 64 -13.5220 2.00000 65 -13.0540 2.00000 66 -13.0537 2.00000 67 -12.9538 2.00000 68 -12.9516 2.00000 69 -12.8224 2.00000 70 -12.8216 2.00000 71 -11.4993 2.00000 72 -11.4993 2.00000 73 -11.4804 2.00000 74 -11.4778 2.00000 75 -11.4513 2.00000 76 -11.4511 2.00000 77 -11.3043 2.00000 78 -11.3021 2.00000 79 -11.2749 2.00000 80 -11.2709 2.00000 81 -11.2669 2.00000 82 -11.2650 2.00000 83 -11.2258 2.00000 84 -11.2202 2.00000 85 -11.1810 2.00000 86 -11.1774 2.00000 87 -11.1454 2.00000 88 -11.1434 2.00000 89 -11.1298 2.00000 90 -11.1284 2.00000 91 -11.1271 2.00000 92 -11.1229 2.00000 93 -11.1108 2.00000 94 -11.1106 2.00000 95 -9.4652 2.00000 96 -9.2712 2.00000 97 -9.2225 2.00000 98 -9.1643 2.00000 99 -9.0286 2.00000 100 -8.8664 2.00000 101 -8.8412 2.00000 102 -8.7102 2.00000 103 -8.2645 2.00000 104 -8.2434 2.00000 105 -8.0765 2.00000 106 -8.0534 2.00000 107 -7.8258 2.00000 108 -7.8152 2.00000 109 -7.8053 2.00000 110 -7.7591 2.00000 111 -7.6588 2.00000 112 -7.6541 2.00000 113 -7.6093 2.00000 114 -7.5725 2.00000 115 -7.5594 2.00000 116 -7.5243 2.00000 117 -7.5237 2.00000 118 -7.4625 2.00000 119 -7.4003 2.00000 120 -7.3967 2.00000 121 -7.3572 2.00000 122 -7.2889 2.00000 123 -7.2741 2.00000 124 -7.1455 2.00000 125 -7.0459 2.00000 126 -7.0017 2.00000 127 -6.9578 2.00000 128 -6.9176 2.00000 129 -6.7977 2.00000 130 -6.7331 2.00000 131 -6.6101 2.00000 132 -6.5883 2.00000 133 -6.5871 2.00000 134 -6.5628 2.00000 135 -6.5477 2.00000 136 -6.4536 2.00000 137 -6.4100 2.00000 138 -6.3469 2.00000 139 -6.2902 2.00000 140 -6.2544 2.00000 141 -6.2248 2.00000 142 -6.2088 2.00000 143 -6.1404 2.00000 144 -6.1305 2.00000 145 -6.0257 2.00000 146 -6.0026 2.00000 147 -5.8295 2.00000 148 -5.7763 2.00000 149 -5.4987 2.00000 150 -5.4913 2.00000 151 -5.3980 2.00000 152 -5.3146 2.00000 153 -5.2813 2.00000 154 -5.2760 2.00000 155 -4.9324 2.00000 156 -4.8639 2.00000 157 -4.8501 2.00000 158 -4.6573 2.00000 159 -4.6260 2.00000 160 -4.5916 2.00000 161 -4.5387 2.00000 162 -4.4329 2.00000 163 -4.4096 2.00000 164 -4.2698 2.00000 165 -4.2338 2.00000 166 -4.1889 2.00000 167 -4.0486 2.00000 168 -4.0351 2.00000 169 -3.8819 2.00000 170 -3.7216 2.00000 171 -3.6348 2.00000 172 -3.6257 2.00000 173 -3.5240 2.00000 174 -3.5162 2.00000 175 -3.5096 2.00000 176 -3.4958 2.00000 177 -3.4679 2.00000 178 -3.4129 2.00000 179 -3.4074 2.00000 180 -3.3873 2.00000 181 -3.3608 2.00000 182 -3.3203 2.00000 183 -3.2642 2.00000 184 -3.2488 2.00000 185 -3.2465 2.00000 186 -3.2117 2.00000 187 -3.1669 2.00000 188 -3.1263 2.00000 189 -3.0975 2.00000 190 -3.0584 2.00000 191 -3.0230 2.00000 192 -3.0178 2.00000 193 -3.0163 2.00000 194 -2.9928 2.00000 195 -2.9612 2.00000 196 -2.9212 2.00000 197 -2.8934 2.00000 198 -2.8327 2.00000 199 -2.8122 2.00000 200 -2.7894 2.00000 201 -2.7723 2.00000 202 -2.6833 2.00000 203 -2.6346 2.00000 204 -2.6339 2.00000 205 -2.6123 2.00000 206 -2.5807 2.00000 207 -2.5698 2.00000 208 -2.5028 2.00000 209 -2.4705 2.00000 210 -2.4297 2.00000 211 -2.4027 2.00000 212 -2.3345 2.00000 213 -2.3229 2.00000 214 -2.3032 2.00000 215 -2.2951 2.00000 216 -2.2795 2.00000 217 -2.2487 2.00000 218 -2.1864 2.00000 219 -2.0587 2.00000 220 -2.0491 2.00000 221 -2.0380 2.00000 222 -1.9590 2.00000 223 -1.9047 2.00000 224 -1.8334 2.00000 225 -1.8005 2.00000 226 -1.7881 2.00000 227 -1.7543 2.00000 228 -1.7315 2.00000 229 -1.6981 2.00000 230 -1.6587 2.00000 231 -1.6476 2.00000 232 -1.6225 2.00000 233 -1.6056 2.00000 234 -1.5997 2.00000 235 -1.5808 2.00000 236 -1.5144 2.00000 237 -1.5078 2.00000 238 -1.4154 2.00000 239 -1.3940 2.00000 240 -1.3630 2.00000 241 -1.3562 2.00000 242 -1.3288 2.00000 243 -1.2555 2.00000 244 -1.2445 2.00000 245 -1.1968 2.00000 246 -1.1383 2.00000 247 -1.1319 2.00000 248 -1.1255 2.00000 249 -1.0804 2.00000 250 -1.0727 2.00000 251 -1.0337 2.00000 252 -1.0083 2.00000 253 -1.0066 2.00000 254 -1.0006 2.00000 255 -0.9923 2.00000 256 -0.9582 2.00000 257 -0.9305 2.00000 258 -0.9240 2.00000 259 -0.9096 2.00000 260 -0.9033 2.00000 261 -0.8946 2.00000 262 -0.8754 2.00000 263 -0.8738 2.00000 264 -0.8509 2.00000 265 -0.8327 2.00000 266 -0.8090 2.00000 267 -0.7903 2.00000 268 -0.7812 2.00000 269 -0.7483 2.00000 270 -0.7419 2.00000 271 -0.7364 2.00000 272 -0.7305 2.00000 273 -0.7011 2.00000 274 -0.6740 2.00000 275 -0.6301 2.00000 276 -0.5941 2.00000 277 -0.5920 2.00000 278 -0.5909 2.00000 279 -0.4828 2.00000 280 -0.4626 2.00000 281 4.5477 0.00000 282 5.5472 0.00000 283 5.7949 0.00000 284 6.1914 0.00000 285 6.3195 0.00000 286 6.4866 0.00000 287 6.5558 0.00000 288 6.6180 0.00000 289 6.6865 0.00000 290 6.7435 0.00000 291 7.0221 0.00000 292 7.0303 0.00000 293 7.0397 0.00000 294 7.1620 0.00000 295 7.2459 0.00000 296 7.3094 0.00000 297 7.3854 0.00000 298 7.3914 0.00000 299 7.5047 0.00000 300 7.5640 0.00000 301 7.6409 0.00000 302 7.6837 0.00000 303 7.6874 0.00000 304 7.7483 0.00000 305 7.7522 0.00000 306 7.8309 0.00000 307 7.8923 0.00000 308 7.9066 0.00000 309 7.9219 0.00000 310 7.9725 0.00000 311 7.9792 0.00000 312 8.0625 0.00000 313 8.0798 0.00000 314 8.1183 0.00000 315 8.1738 0.00000 316 8.1835 0.00000 317 8.1948 0.00000 318 8.1999 0.00000 319 8.2072 0.00000 320 8.2339 0.00000 321 8.2642 0.00000 322 8.2767 0.00000 323 8.3806 0.00000 324 8.4172 0.00000 325 8.4391 0.00000 326 8.4602 0.00000 327 8.4976 0.00000 328 8.5029 0.00000 329 8.5236 0.00000 330 8.6599 0.00000 331 8.7012 0.00000 332 8.7235 0.00000 333 8.7237 0.00000 334 8.7424 0.00000 335 8.8021 0.00000 336 8.8081 0.00000 337 8.8251 0.00000 338 8.8390 0.00000 339 8.8507 0.00000 340 8.8840 0.00000 341 8.9401 0.00000 342 8.9834 0.00000 343 8.9869 0.00000 344 8.9902 0.00000 345 9.0475 0.00000 346 9.0752 0.00000 347 9.0792 0.00000 348 9.0881 0.00000 349 9.1418 0.00000 350 9.1811 0.00000 351 9.2021 0.00000 352 9.2568 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9769 2.00000 2 -27.9769 2.00000 3 -27.7680 2.00000 4 -27.7680 2.00000 5 -27.6311 2.00000 6 -27.6311 2.00000 7 -27.6240 2.00000 8 -27.6240 2.00000 9 -23.3719 2.00000 10 -23.3629 2.00000 11 -23.3076 2.00000 12 -23.3020 2.00000 13 -23.2065 2.00000 14 -23.1980 2.00000 15 -23.1423 2.00000 16 -23.1376 2.00000 17 -20.4940 2.00000 18 -20.4850 2.00000 19 -20.1645 2.00000 20 -20.1491 2.00000 21 -19.8354 2.00000 22 -19.8350 2.00000 23 -19.7619 2.00000 24 -19.7602 2.00000 25 -19.7349 2.00000 26 -19.7327 2.00000 27 -19.6666 2.00000 28 -19.6629 2.00000 29 -19.6527 2.00000 30 -19.6395 2.00000 31 -19.6134 2.00000 32 -19.6039 2.00000 33 -19.5698 2.00000 34 -19.5639 2.00000 35 -19.4620 2.00000 36 -19.4524 2.00000 37 -19.3268 2.00000 38 -19.3258 2.00000 39 -19.1974 2.00000 40 -19.1692 2.00000 41 -19.1382 2.00000 42 -19.1161 2.00000 43 -19.1033 2.00000 44 -19.0898 2.00000 45 -19.0719 2.00000 46 -19.0705 2.00000 47 -19.0593 2.00000 48 -19.0468 2.00000 49 -19.0300 2.00000 50 -19.0174 2.00000 51 -19.0097 2.00000 52 -18.9990 2.00000 53 -18.9820 2.00000 54 -18.9700 2.00000 55 -18.9332 2.00000 56 -18.9242 2.00000 57 -18.9104 2.00000 58 -18.9042 2.00000 59 -18.8959 2.00000 60 -18.8784 2.00000 61 -18.8491 2.00000 62 -18.8244 2.00000 63 -13.5225 2.00000 64 -13.5225 2.00000 65 -13.0544 2.00000 66 -13.0534 2.00000 67 -12.9532 2.00000 68 -12.9522 2.00000 69 -12.8224 2.00000 70 -12.8214 2.00000 71 -11.4996 2.00000 72 -11.4991 2.00000 73 -11.4796 2.00000 74 -11.4786 2.00000 75 -11.4513 2.00000 76 -11.4511 2.00000 77 -11.3032 2.00000 78 -11.3031 2.00000 79 -11.2744 2.00000 80 -11.2738 2.00000 81 -11.2654 2.00000 82 -11.2649 2.00000 83 -11.2231 2.00000 84 -11.2230 2.00000 85 -11.1791 2.00000 86 -11.1790 2.00000 87 -11.1445 2.00000 88 -11.1444 2.00000 89 -11.1299 2.00000 90 -11.1293 2.00000 91 -11.1249 2.00000 92 -11.1246 2.00000 93 -11.1107 2.00000 94 -11.1107 2.00000 95 -9.4195 2.00000 96 -9.3755 2.00000 97 -9.1798 2.00000 98 -9.1192 2.00000 99 -9.0111 2.00000 100 -8.9483 2.00000 101 -8.7823 2.00000 102 -8.7386 2.00000 103 -8.2646 2.00000 104 -8.2444 2.00000 105 -8.0748 2.00000 106 -8.0509 2.00000 107 -7.8215 2.00000 108 -7.8153 2.00000 109 -7.8034 2.00000 110 -7.7676 2.00000 111 -7.6577 2.00000 112 -7.6517 2.00000 113 -7.5946 2.00000 114 -7.5906 2.00000 115 -7.5355 2.00000 116 -7.5318 2.00000 117 -7.4873 2.00000 118 -7.4820 2.00000 119 -7.4148 2.00000 120 -7.3946 2.00000 121 -7.3578 2.00000 122 -7.2934 2.00000 123 -7.2461 2.00000 124 -7.1498 2.00000 125 -7.1172 2.00000 126 -6.9993 2.00000 127 -6.9720 2.00000 128 -6.9388 2.00000 129 -6.7052 2.00000 130 -6.6908 2.00000 131 -6.6789 2.00000 132 -6.6217 2.00000 133 -6.5591 2.00000 134 -6.5550 2.00000 135 -6.4947 2.00000 136 -6.4726 2.00000 137 -6.4127 2.00000 138 -6.4006 2.00000 139 -6.2647 2.00000 140 -6.2551 2.00000 141 -6.2328 2.00000 142 -6.2126 2.00000 143 -6.1332 2.00000 144 -6.1320 2.00000 145 -6.0309 2.00000 146 -5.9935 2.00000 147 -5.8209 2.00000 148 -5.7866 2.00000 149 -5.4900 2.00000 150 -5.4896 2.00000 151 -5.3983 2.00000 152 -5.3114 2.00000 153 -5.2933 2.00000 154 -5.2845 2.00000 155 -4.8968 2.00000 156 -4.8882 2.00000 157 -4.7980 2.00000 158 -4.7257 2.00000 159 -4.6364 2.00000 160 -4.5594 2.00000 161 -4.5216 2.00000 162 -4.4408 2.00000 163 -4.4221 2.00000 164 -4.2790 2.00000 165 -4.2213 2.00000 166 -4.2019 2.00000 167 -4.0548 2.00000 168 -4.0287 2.00000 169 -3.8887 2.00000 170 -3.7261 2.00000 171 -3.6131 2.00000 172 -3.6089 2.00000 173 -3.5641 2.00000 174 -3.5296 2.00000 175 -3.4951 2.00000 176 -3.4902 2.00000 177 -3.4504 2.00000 178 -3.4428 2.00000 179 -3.4212 2.00000 180 -3.4126 2.00000 181 -3.3367 2.00000 182 -3.3166 2.00000 183 -3.2726 2.00000 184 -3.2278 2.00000 185 -3.1960 2.00000 186 -3.1893 2.00000 187 -3.1591 2.00000 188 -3.1485 2.00000 189 -3.1124 2.00000 190 -3.0888 2.00000 191 -3.0467 2.00000 192 -3.0165 2.00000 193 -2.9978 2.00000 194 -2.9555 2.00000 195 -2.9539 2.00000 196 -2.9278 2.00000 197 -2.9125 2.00000 198 -2.9054 2.00000 199 -2.8227 2.00000 200 -2.7841 2.00000 201 -2.7035 2.00000 202 -2.6892 2.00000 203 -2.6339 2.00000 204 -2.6270 2.00000 205 -2.6111 2.00000 206 -2.6032 2.00000 207 -2.5224 2.00000 208 -2.5060 2.00000 209 -2.4708 2.00000 210 -2.4336 2.00000 211 -2.3616 2.00000 212 -2.3570 2.00000 213 -2.3356 2.00000 214 -2.2977 2.00000 215 -2.2756 2.00000 216 -2.2708 2.00000 217 -2.2623 2.00000 218 -2.2163 2.00000 219 -2.0665 2.00000 220 -2.0428 2.00000 221 -2.0219 2.00000 222 -2.0054 2.00000 223 -1.8690 2.00000 224 -1.8252 2.00000 225 -1.8153 2.00000 226 -1.7714 2.00000 227 -1.7667 2.00000 228 -1.6950 2.00000 229 -1.6854 2.00000 230 -1.6606 2.00000 231 -1.6605 2.00000 232 -1.6583 2.00000 233 -1.6106 2.00000 234 -1.6105 2.00000 235 -1.5444 2.00000 236 -1.5360 2.00000 237 -1.5106 2.00000 238 -1.4229 2.00000 239 -1.3979 2.00000 240 -1.3712 2.00000 241 -1.3345 2.00000 242 -1.3256 2.00000 243 -1.2655 2.00000 244 -1.2547 2.00000 245 -1.2172 2.00000 246 -1.1459 2.00000 247 -1.1214 2.00000 248 -1.1031 2.00000 249 -1.0801 2.00000 250 -1.0467 2.00000 251 -1.0423 2.00000 252 -1.0234 2.00000 253 -1.0052 2.00000 254 -1.0020 2.00000 255 -0.9773 2.00000 256 -0.9627 2.00000 257 -0.9535 2.00000 258 -0.9257 2.00000 259 -0.9015 2.00000 260 -0.8988 2.00000 261 -0.8901 2.00000 262 -0.8848 2.00000 263 -0.8618 2.00000 264 -0.8374 2.00000 265 -0.8124 2.00000 266 -0.8025 2.00000 267 -0.7969 2.00000 268 -0.7905 2.00000 269 -0.7711 2.00000 270 -0.7455 2.00000 271 -0.7335 2.00000 272 -0.7204 2.00000 273 -0.7052 2.00000 274 -0.6954 2.00000 275 -0.6473 2.00000 276 -0.6012 2.00000 277 -0.5908 2.00000 278 -0.5550 2.00000 279 -0.4864 2.00000 280 -0.4724 2.00000 281 4.8706 0.00000 282 5.0455 0.00000 283 5.9203 0.00000 284 6.0751 0.00000 285 6.3413 0.00000 286 6.3947 0.00000 287 6.5132 0.00000 288 6.6722 0.00000 289 6.7369 0.00000 290 6.9290 0.00000 291 6.9501 0.00000 292 7.0844 0.00000 293 7.1826 0.00000 294 7.1991 0.00000 295 7.2932 0.00000 296 7.3297 0.00000 297 7.3609 0.00000 298 7.4585 0.00000 299 7.5177 0.00000 300 7.5444 0.00000 301 7.5970 0.00000 302 7.6321 0.00000 303 7.6720 0.00000 304 7.7195 0.00000 305 7.7513 0.00000 306 7.7844 0.00000 307 7.8385 0.00000 308 7.9071 0.00000 309 7.9718 0.00000 310 7.9738 0.00000 311 7.9855 0.00000 312 8.0251 0.00000 313 8.0458 0.00000 314 8.1023 0.00000 315 8.1342 0.00000 316 8.1525 0.00000 317 8.1700 0.00000 318 8.1990 0.00000 319 8.2050 0.00000 320 8.2476 0.00000 321 8.2771 0.00000 322 8.3006 0.00000 323 8.4043 0.00000 324 8.4437 0.00000 325 8.4763 0.00000 326 8.4871 0.00000 327 8.5159 0.00000 328 8.5205 0.00000 329 8.5602 0.00000 330 8.6061 0.00000 331 8.6276 0.00000 332 8.6665 0.00000 333 8.7050 0.00000 334 8.7376 0.00000 335 8.7485 0.00000 336 8.8071 0.00000 337 8.8247 0.00000 338 8.8352 0.00000 339 8.8748 0.00000 340 8.8802 0.00000 341 8.9324 0.00000 342 8.9500 0.00000 343 8.9539 0.00000 344 9.0169 0.00000 345 9.0850 0.00000 346 9.0922 0.00000 347 9.1187 0.00000 348 9.1403 0.00000 349 9.1797 0.00000 350 9.2028 0.00000 351 9.2057 0.00000 352 9.2145 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9769 2.00000 2 -27.9769 2.00000 3 -27.7680 2.00000 4 -27.7679 2.00000 5 -27.6311 2.00000 6 -27.6311 2.00000 7 -27.6241 2.00000 8 -27.6240 2.00000 9 -23.3710 2.00000 10 -23.3638 2.00000 11 -23.3086 2.00000 12 -23.3011 2.00000 13 -23.2071 2.00000 14 -23.1974 2.00000 15 -23.1417 2.00000 16 -23.1382 2.00000 17 -20.4940 2.00000 18 -20.4851 2.00000 19 -20.1644 2.00000 20 -20.1490 2.00000 21 -19.8354 2.00000 22 -19.8354 2.00000 23 -19.7611 2.00000 24 -19.7592 2.00000 25 -19.7386 2.00000 26 -19.7307 2.00000 27 -19.6724 2.00000 28 -19.6673 2.00000 29 -19.6392 2.00000 30 -19.6372 2.00000 31 -19.6172 2.00000 32 -19.6065 2.00000 33 -19.5739 2.00000 34 -19.5586 2.00000 35 -19.4621 2.00000 36 -19.4532 2.00000 37 -19.3279 2.00000 38 -19.3244 2.00000 39 -19.1960 2.00000 40 -19.1736 2.00000 41 -19.1437 2.00000 42 -19.1073 2.00000 43 -19.1042 2.00000 44 -19.0793 2.00000 45 -19.0747 2.00000 46 -19.0724 2.00000 47 -19.0706 2.00000 48 -19.0414 2.00000 49 -19.0280 2.00000 50 -19.0157 2.00000 51 -19.0112 2.00000 52 -18.9944 2.00000 53 -18.9926 2.00000 54 -18.9674 2.00000 55 -18.9305 2.00000 56 -18.9250 2.00000 57 -18.9103 2.00000 58 -18.9035 2.00000 59 -18.8966 2.00000 60 -18.8792 2.00000 61 -18.8498 2.00000 62 -18.8240 2.00000 63 -13.5230 2.00000 64 -13.5220 2.00000 65 -13.0547 2.00000 66 -13.0530 2.00000 67 -12.9528 2.00000 68 -12.9524 2.00000 69 -12.8232 2.00000 70 -12.8205 2.00000 71 -11.5000 2.00000 72 -11.4989 2.00000 73 -11.4794 2.00000 74 -11.4788 2.00000 75 -11.4513 2.00000 76 -11.4511 2.00000 77 -11.3041 2.00000 78 -11.3022 2.00000 79 -11.2741 2.00000 80 -11.2724 2.00000 81 -11.2664 2.00000 82 -11.2662 2.00000 83 -11.2260 2.00000 84 -11.2196 2.00000 85 -11.1805 2.00000 86 -11.1788 2.00000 87 -11.1457 2.00000 88 -11.1429 2.00000 89 -11.1298 2.00000 90 -11.1288 2.00000 91 -11.1277 2.00000 92 -11.1222 2.00000 93 -11.1109 2.00000 94 -11.1107 2.00000 95 -9.4677 2.00000 96 -9.2561 2.00000 97 -9.1988 2.00000 98 -9.1291 2.00000 99 -9.0634 2.00000 100 -8.9195 2.00000 101 -8.8946 2.00000 102 -8.6353 2.00000 103 -8.2644 2.00000 104 -8.2489 2.00000 105 -8.0768 2.00000 106 -8.0499 2.00000 107 -7.8213 2.00000 108 -7.8132 2.00000 109 -7.8014 2.00000 110 -7.7811 2.00000 111 -7.6573 2.00000 112 -7.6218 2.00000 113 -7.6156 2.00000 114 -7.5860 2.00000 115 -7.5363 2.00000 116 -7.5104 2.00000 117 -7.4977 2.00000 118 -7.4870 2.00000 119 -7.4033 2.00000 120 -7.3970 2.00000 121 -7.3692 2.00000 122 -7.3167 2.00000 123 -7.2741 2.00000 124 -7.1499 2.00000 125 -7.0913 2.00000 126 -6.9823 2.00000 127 -6.9785 2.00000 128 -6.8866 2.00000 129 -6.7961 2.00000 130 -6.7502 2.00000 131 -6.5964 2.00000 132 -6.5853 2.00000 133 -6.5746 2.00000 134 -6.5105 2.00000 135 -6.5034 2.00000 136 -6.4786 2.00000 137 -6.4427 2.00000 138 -6.4142 2.00000 139 -6.2781 2.00000 140 -6.2346 2.00000 141 -6.2330 2.00000 142 -6.2020 2.00000 143 -6.1465 2.00000 144 -6.1249 2.00000 145 -6.0416 2.00000 146 -5.9794 2.00000 147 -5.8131 2.00000 148 -5.7980 2.00000 149 -5.4890 2.00000 150 -5.4783 2.00000 151 -5.4000 2.00000 152 -5.3486 2.00000 153 -5.3111 2.00000 154 -5.2347 2.00000 155 -4.9191 2.00000 156 -4.8675 2.00000 157 -4.7652 2.00000 158 -4.7232 2.00000 159 -4.6862 2.00000 160 -4.5354 2.00000 161 -4.5103 2.00000 162 -4.4991 2.00000 163 -4.3803 2.00000 164 -4.2929 2.00000 165 -4.2231 2.00000 166 -4.2118 2.00000 167 -4.0401 2.00000 168 -4.0306 2.00000 169 -3.8916 2.00000 170 -3.7051 2.00000 171 -3.6376 2.00000 172 -3.6196 2.00000 173 -3.5483 2.00000 174 -3.5453 2.00000 175 -3.5123 2.00000 176 -3.4817 2.00000 177 -3.4458 2.00000 178 -3.4342 2.00000 179 -3.4337 2.00000 180 -3.4017 2.00000 181 -3.3357 2.00000 182 -3.3150 2.00000 183 -3.2702 2.00000 184 -3.2547 2.00000 185 -3.2293 2.00000 186 -3.1817 2.00000 187 -3.1495 2.00000 188 -3.1304 2.00000 189 -3.0984 2.00000 190 -3.0832 2.00000 191 -3.0193 2.00000 192 -3.0155 2.00000 193 -3.0015 2.00000 194 -2.9643 2.00000 195 -2.9523 2.00000 196 -2.9369 2.00000 197 -2.9008 2.00000 198 -2.8951 2.00000 199 -2.8031 2.00000 200 -2.7785 2.00000 201 -2.6956 2.00000 202 -2.6497 2.00000 203 -2.6383 2.00000 204 -2.6271 2.00000 205 -2.6231 2.00000 206 -2.6018 2.00000 207 -2.5987 2.00000 208 -2.4812 2.00000 209 -2.4636 2.00000 210 -2.4358 2.00000 211 -2.3999 2.00000 212 -2.3481 2.00000 213 -2.3157 2.00000 214 -2.3124 2.00000 215 -2.2731 2.00000 216 -2.2483 2.00000 217 -2.2392 2.00000 218 -2.2391 2.00000 219 -2.0665 2.00000 220 -2.0633 2.00000 221 -2.0406 2.00000 222 -1.9388 2.00000 223 -1.9124 2.00000 224 -1.8490 2.00000 225 -1.8279 2.00000 226 -1.7652 2.00000 227 -1.7472 2.00000 228 -1.7311 2.00000 229 -1.6830 2.00000 230 -1.6680 2.00000 231 -1.6378 2.00000 232 -1.6330 2.00000 233 -1.6083 2.00000 234 -1.5892 2.00000 235 -1.5523 2.00000 236 -1.5453 2.00000 237 -1.5141 2.00000 238 -1.4099 2.00000 239 -1.4097 2.00000 240 -1.3590 2.00000 241 -1.3352 2.00000 242 -1.3296 2.00000 243 -1.3106 2.00000 244 -1.2517 2.00000 245 -1.2363 2.00000 246 -1.1470 2.00000 247 -1.1132 2.00000 248 -1.0805 2.00000 249 -1.0591 2.00000 250 -1.0542 2.00000 251 -1.0272 2.00000 252 -1.0252 2.00000 253 -1.0062 2.00000 254 -1.0007 2.00000 255 -0.9658 2.00000 256 -0.9640 2.00000 257 -0.9438 2.00000 258 -0.9226 2.00000 259 -0.9180 2.00000 260 -0.9017 2.00000 261 -0.8874 2.00000 262 -0.8863 2.00000 263 -0.8514 2.00000 264 -0.8264 2.00000 265 -0.8257 2.00000 266 -0.8062 2.00000 267 -0.8043 2.00000 268 -0.8043 2.00000 269 -0.7878 2.00000 270 -0.7487 2.00000 271 -0.7372 2.00000 272 -0.7059 2.00000 273 -0.6999 2.00000 274 -0.6958 2.00000 275 -0.6541 2.00000 276 -0.6124 2.00000 277 -0.5904 2.00000 278 -0.5518 2.00000 279 -0.4743 2.00000 280 -0.4722 2.00000 281 5.0338 0.00000 282 5.2750 0.00000 283 5.2860 0.00000 284 6.0699 0.00000 285 6.2879 0.00000 286 6.4409 0.00000 287 6.6422 0.00000 288 6.7394 0.00000 289 6.7451 0.00000 290 6.8484 0.00000 291 7.0706 0.00000 292 7.1097 0.00000 293 7.1804 0.00000 294 7.2475 0.00000 295 7.3194 0.00000 296 7.3774 0.00000 297 7.4599 0.00000 298 7.4733 0.00000 299 7.4833 0.00000 300 7.4839 0.00000 301 7.5560 0.00000 302 7.6727 0.00000 303 7.6981 0.00000 304 7.7603 0.00000 305 7.8049 0.00000 306 7.8109 0.00000 307 7.8239 0.00000 308 7.8651 0.00000 309 7.9098 0.00000 310 7.9386 0.00000 311 7.9525 0.00000 312 7.9949 0.00000 313 8.0278 0.00000 314 8.0677 0.00000 315 8.1149 0.00000 316 8.1801 0.00000 317 8.1893 0.00000 318 8.2253 0.00000 319 8.2300 0.00000 320 8.2616 0.00000 321 8.3084 0.00000 322 8.3504 0.00000 323 8.3522 0.00000 324 8.4233 0.00000 325 8.4470 0.00000 326 8.4906 0.00000 327 8.4927 0.00000 328 8.5236 0.00000 329 8.5806 0.00000 330 8.6007 0.00000 331 8.6130 0.00000 332 8.6510 0.00000 333 8.6926 0.00000 334 8.7249 0.00000 335 8.7295 0.00000 336 8.7622 0.00000 337 8.8034 0.00000 338 8.8063 0.00000 339 8.8241 0.00000 340 8.9345 0.00000 341 8.9394 0.00000 342 8.9476 0.00000 343 8.9649 0.00000 344 8.9880 0.00000 345 9.0637 0.00000 346 9.0695 0.00000 347 9.0874 0.00000 348 9.1071 0.00000 349 9.1715 0.00000 350 9.2054 0.00000 351 9.2547 0.00000 352 9.2713 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9769 2.00000 2 -27.9769 2.00000 3 -27.7680 2.00000 4 -27.7679 2.00000 5 -27.6311 2.00000 6 -27.6311 2.00000 7 -27.6241 2.00000 8 -27.6240 2.00000 9 -23.3723 2.00000 10 -23.3614 2.00000 11 -23.3064 2.00000 12 -23.3027 2.00000 13 -23.2063 2.00000 14 -23.1990 2.00000 15 -23.1431 2.00000 16 -23.1370 2.00000 17 -20.4909 2.00000 18 -20.4879 2.00000 19 -20.1601 2.00000 20 -20.1535 2.00000 21 -19.8388 2.00000 22 -19.8340 2.00000 23 -19.7790 2.00000 24 -19.7588 2.00000 25 -19.7423 2.00000 26 -19.7057 2.00000 27 -19.6683 2.00000 28 -19.6673 2.00000 29 -19.6551 2.00000 30 -19.6224 2.00000 31 -19.6092 2.00000 32 -19.6038 2.00000 33 -19.5707 2.00000 34 -19.5700 2.00000 35 -19.4919 2.00000 36 -19.4212 2.00000 37 -19.3464 2.00000 38 -19.3044 2.00000 39 -19.1958 2.00000 40 -19.1622 2.00000 41 -19.1343 2.00000 42 -19.1231 2.00000 43 -19.0967 2.00000 44 -19.0905 2.00000 45 -19.0721 2.00000 46 -19.0706 2.00000 47 -19.0693 2.00000 48 -19.0418 2.00000 49 -19.0336 2.00000 50 -19.0296 2.00000 51 -19.0135 2.00000 52 -18.9917 2.00000 53 -18.9815 2.00000 54 -18.9693 2.00000 55 -18.9329 2.00000 56 -18.9259 2.00000 57 -18.9096 2.00000 58 -18.9046 2.00000 59 -18.9013 2.00000 60 -18.8759 2.00000 61 -18.8480 2.00000 62 -18.8243 2.00000 63 -13.5261 2.00000 64 -13.5256 2.00000 65 -13.0478 2.00000 66 -13.0464 2.00000 67 -12.9545 2.00000 68 -12.9523 2.00000 69 -12.8230 2.00000 70 -12.8204 2.00000 71 -11.5009 2.00000 72 -11.5000 2.00000 73 -11.4803 2.00000 74 -11.4785 2.00000 75 -11.4571 2.00000 76 -11.4566 2.00000 77 -11.2999 2.00000 78 -11.2979 2.00000 79 -11.2759 2.00000 80 -11.2717 2.00000 81 -11.2668 2.00000 82 -11.2647 2.00000 83 -11.2274 2.00000 84 -11.2211 2.00000 85 -11.1808 2.00000 86 -11.1771 2.00000 87 -11.1455 2.00000 88 -11.1431 2.00000 89 -11.1301 2.00000 90 -11.1296 2.00000 91 -11.1261 2.00000 92 -11.1229 2.00000 93 -11.1107 2.00000 94 -11.1095 2.00000 95 -9.3516 2.00000 96 -9.2853 2.00000 97 -9.1409 2.00000 98 -9.1231 2.00000 99 -9.0182 2.00000 100 -8.9885 2.00000 101 -8.9151 2.00000 102 -8.8263 2.00000 103 -8.2583 2.00000 104 -8.2510 2.00000 105 -8.0690 2.00000 106 -8.0687 2.00000 107 -7.8115 2.00000 108 -7.8080 2.00000 109 -7.8062 2.00000 110 -7.8042 2.00000 111 -7.6708 2.00000 112 -7.6128 2.00000 113 -7.6092 2.00000 114 -7.5882 2.00000 115 -7.5342 2.00000 116 -7.5022 2.00000 117 -7.4904 2.00000 118 -7.4832 2.00000 119 -7.4592 2.00000 120 -7.3717 2.00000 121 -7.3678 2.00000 122 -7.2729 2.00000 123 -7.2639 2.00000 124 -7.1821 2.00000 125 -7.0797 2.00000 126 -6.9842 2.00000 127 -6.9066 2.00000 128 -6.8724 2.00000 129 -6.7608 2.00000 130 -6.7100 2.00000 131 -6.6457 2.00000 132 -6.5955 2.00000 133 -6.5503 2.00000 134 -6.5036 2.00000 135 -6.5026 2.00000 136 -6.4134 2.00000 137 -6.3933 2.00000 138 -6.3810 2.00000 139 -6.3210 2.00000 140 -6.3111 2.00000 141 -6.2976 2.00000 142 -6.1935 2.00000 143 -6.1818 2.00000 144 -6.1533 2.00000 145 -6.0063 2.00000 146 -6.0032 2.00000 147 -5.8238 2.00000 148 -5.7659 2.00000 149 -5.5074 2.00000 150 -5.5007 2.00000 151 -5.3975 2.00000 152 -5.3115 2.00000 153 -5.2562 2.00000 154 -5.2313 2.00000 155 -4.9569 2.00000 156 -4.8715 2.00000 157 -4.8244 2.00000 158 -4.6775 2.00000 159 -4.6413 2.00000 160 -4.6117 2.00000 161 -4.4947 2.00000 162 -4.4456 2.00000 163 -4.3820 2.00000 164 -4.3116 2.00000 165 -4.1958 2.00000 166 -4.1904 2.00000 167 -4.0548 2.00000 168 -4.0299 2.00000 169 -3.8460 2.00000 170 -3.8398 2.00000 171 -3.6481 2.00000 172 -3.5692 2.00000 173 -3.5688 2.00000 174 -3.5631 2.00000 175 -3.5000 2.00000 176 -3.4810 2.00000 177 -3.4532 2.00000 178 -3.4426 2.00000 179 -3.4275 2.00000 180 -3.3818 2.00000 181 -3.2403 2.00000 182 -3.2282 2.00000 183 -3.2227 2.00000 184 -3.2055 2.00000 185 -3.2028 2.00000 186 -3.1864 2.00000 187 -3.1474 2.00000 188 -3.1278 2.00000 189 -3.1009 2.00000 190 -3.0909 2.00000 191 -3.0705 2.00000 192 -3.0359 2.00000 193 -3.0063 2.00000 194 -2.9737 2.00000 195 -2.9415 2.00000 196 -2.9191 2.00000 197 -2.8730 2.00000 198 -2.8730 2.00000 199 -2.8627 2.00000 200 -2.8020 2.00000 201 -2.7254 2.00000 202 -2.6937 2.00000 203 -2.6851 2.00000 204 -2.6793 2.00000 205 -2.6348 2.00000 206 -2.6171 2.00000 207 -2.5951 2.00000 208 -2.5386 2.00000 209 -2.4659 2.00000 210 -2.4500 2.00000 211 -2.4143 2.00000 212 -2.3734 2.00000 213 -2.3384 2.00000 214 -2.2936 2.00000 215 -2.2635 2.00000 216 -2.2308 2.00000 217 -2.1997 2.00000 218 -2.1899 2.00000 219 -2.0748 2.00000 220 -2.0635 2.00000 221 -1.9546 2.00000 222 -1.9422 2.00000 223 -1.8421 2.00000 224 -1.8185 2.00000 225 -1.7979 2.00000 226 -1.7881 2.00000 227 -1.7523 2.00000 228 -1.6955 2.00000 229 -1.6940 2.00000 230 -1.6698 2.00000 231 -1.6484 2.00000 232 -1.6404 2.00000 233 -1.6257 2.00000 234 -1.6249 2.00000 235 -1.6035 2.00000 236 -1.5653 2.00000 237 -1.5038 2.00000 238 -1.4737 2.00000 239 -1.3770 2.00000 240 -1.3680 2.00000 241 -1.3498 2.00000 242 -1.3096 2.00000 243 -1.2457 2.00000 244 -1.2371 2.00000 245 -1.1622 2.00000 246 -1.1424 2.00000 247 -1.1358 2.00000 248 -1.1193 2.00000 249 -1.0794 2.00000 250 -1.0515 2.00000 251 -1.0451 2.00000 252 -1.0349 2.00000 253 -1.0222 2.00000 254 -1.0103 2.00000 255 -1.0001 2.00000 256 -0.9634 2.00000 257 -0.9551 2.00000 258 -0.9318 2.00000 259 -0.9169 2.00000 260 -0.9020 2.00000 261 -0.9008 2.00000 262 -0.8831 2.00000 263 -0.8728 2.00000 264 -0.8483 2.00000 265 -0.8197 2.00000 266 -0.8069 2.00000 267 -0.7975 2.00000 268 -0.7917 2.00000 269 -0.7770 2.00000 270 -0.7699 2.00000 271 -0.7501 2.00000 272 -0.7357 2.00000 273 -0.7248 2.00000 274 -0.6618 2.00000 275 -0.6226 2.00000 276 -0.6025 2.00000 277 -0.5860 2.00000 278 -0.5850 2.00000 279 -0.4830 2.00000 280 -0.4561 2.00000 281 5.0986 0.00000 282 5.2611 0.00000 283 5.9896 0.00000 284 6.0851 0.00000 285 6.0946 0.00000 286 6.1919 0.00000 287 6.6662 0.00000 288 6.6955 0.00000 289 6.7386 0.00000 290 6.8908 0.00000 291 6.9208 0.00000 292 7.0309 0.00000 293 7.0357 0.00000 294 7.0557 0.00000 295 7.2713 0.00000 296 7.3079 0.00000 297 7.3137 0.00000 298 7.4446 0.00000 299 7.4548 0.00000 300 7.5605 0.00000 301 7.5870 0.00000 302 7.5981 0.00000 303 7.6351 0.00000 304 7.7376 0.00000 305 7.7396 0.00000 306 7.7440 0.00000 307 7.8741 0.00000 308 7.9127 0.00000 309 7.9229 0.00000 310 7.9440 0.00000 311 8.0049 0.00000 312 8.0299 0.00000 313 8.0668 0.00000 314 8.0713 0.00000 315 8.0836 0.00000 316 8.1213 0.00000 317 8.1800 0.00000 318 8.2225 0.00000 319 8.2737 0.00000 320 8.2858 0.00000 321 8.3321 0.00000 322 8.3567 0.00000 323 8.4302 0.00000 324 8.4407 0.00000 325 8.5143 0.00000 326 8.5355 0.00000 327 8.5402 0.00000 328 8.5592 0.00000 329 8.5609 0.00000 330 8.6799 0.00000 331 8.6900 0.00000 332 8.7222 0.00000 333 8.7295 0.00000 334 8.7493 0.00000 335 8.8281 0.00000 336 8.8442 0.00000 337 8.8480 0.00000 338 8.8586 0.00000 339 8.9304 0.00000 340 8.9368 0.00000 341 8.9748 0.00000 342 8.9763 0.00000 343 8.9808 0.00000 344 9.0527 0.00000 345 9.0659 0.00000 346 9.1217 0.00000 347 9.1257 0.00000 348 9.1260 0.00000 349 9.1379 0.00000 350 9.1863 0.00000 351 9.2638 0.00000 352 9.2681 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9769 2.00000 2 -27.9769 2.00000 3 -27.7680 2.00000 4 -27.7680 2.00000 5 -27.6311 2.00000 6 -27.6311 2.00000 7 -27.6241 2.00000 8 -27.6241 2.00000 9 -23.3714 2.00000 10 -23.3624 2.00000 11 -23.3074 2.00000 12 -23.3018 2.00000 13 -23.2070 2.00000 14 -23.1984 2.00000 15 -23.1426 2.00000 16 -23.1378 2.00000 17 -20.4912 2.00000 18 -20.4881 2.00000 19 -20.1602 2.00000 20 -20.1537 2.00000 21 -19.8388 2.00000 22 -19.8365 2.00000 23 -19.7714 2.00000 24 -19.7595 2.00000 25 -19.7462 2.00000 26 -19.7053 2.00000 27 -19.6655 2.00000 28 -19.6651 2.00000 29 -19.6649 2.00000 30 -19.6199 2.00000 31 -19.6077 2.00000 32 -19.6071 2.00000 33 -19.5701 2.00000 34 -19.5701 2.00000 35 -19.4895 2.00000 36 -19.4227 2.00000 37 -19.3472 2.00000 38 -19.3023 2.00000 39 -19.1952 2.00000 40 -19.1687 2.00000 41 -19.1382 2.00000 42 -19.1168 2.00000 43 -19.0986 2.00000 44 -19.0856 2.00000 45 -19.0740 2.00000 46 -19.0714 2.00000 47 -19.0661 2.00000 48 -19.0419 2.00000 49 -19.0378 2.00000 50 -19.0284 2.00000 51 -19.0087 2.00000 52 -18.9928 2.00000 53 -18.9879 2.00000 54 -18.9655 2.00000 55 -18.9341 2.00000 56 -18.9249 2.00000 57 -18.9097 2.00000 58 -18.9052 2.00000 59 -18.8981 2.00000 60 -18.8789 2.00000 61 -18.8484 2.00000 62 -18.8241 2.00000 63 -13.5259 2.00000 64 -13.5258 2.00000 65 -13.0476 2.00000 66 -13.0466 2.00000 67 -12.9537 2.00000 68 -12.9530 2.00000 69 -12.8218 2.00000 70 -12.8215 2.00000 71 -11.5007 2.00000 72 -11.5003 2.00000 73 -11.4799 2.00000 74 -11.4789 2.00000 75 -11.4570 2.00000 76 -11.4566 2.00000 77 -11.2989 2.00000 78 -11.2989 2.00000 79 -11.2751 2.00000 80 -11.2743 2.00000 81 -11.2655 2.00000 82 -11.2649 2.00000 83 -11.2244 2.00000 84 -11.2243 2.00000 85 -11.1790 2.00000 86 -11.1788 2.00000 87 -11.1445 2.00000 88 -11.1443 2.00000 89 -11.1301 2.00000 90 -11.1298 2.00000 91 -11.1246 2.00000 92 -11.1245 2.00000 93 -11.1101 2.00000 94 -11.1100 2.00000 95 -9.3566 2.00000 96 -9.2709 2.00000 97 -9.1415 2.00000 98 -9.1184 2.00000 99 -9.0230 2.00000 100 -8.9940 2.00000 101 -8.9287 2.00000 102 -8.8156 2.00000 103 -8.2585 2.00000 104 -8.2516 2.00000 105 -8.0691 2.00000 106 -8.0669 2.00000 107 -7.8173 2.00000 108 -7.8092 2.00000 109 -7.8043 2.00000 110 -7.7931 2.00000 111 -7.6700 2.00000 112 -7.6498 2.00000 113 -7.5964 2.00000 114 -7.5564 2.00000 115 -7.5484 2.00000 116 -7.5272 2.00000 117 -7.4847 2.00000 118 -7.4680 2.00000 119 -7.4302 2.00000 120 -7.4063 2.00000 121 -7.3449 2.00000 122 -7.2762 2.00000 123 -7.2716 2.00000 124 -7.1510 2.00000 125 -7.1419 2.00000 126 -6.9748 2.00000 127 -6.9074 2.00000 128 -6.8704 2.00000 129 -6.7132 2.00000 130 -6.7012 2.00000 131 -6.6688 2.00000 132 -6.6323 2.00000 133 -6.5239 2.00000 134 -6.5169 2.00000 135 -6.5099 2.00000 136 -6.4277 2.00000 137 -6.3868 2.00000 138 -6.3584 2.00000 139 -6.3431 2.00000 140 -6.3109 2.00000 141 -6.2491 2.00000 142 -6.1928 2.00000 143 -6.1885 2.00000 144 -6.1809 2.00000 145 -6.0162 2.00000 146 -5.9887 2.00000 147 -5.8094 2.00000 148 -5.7815 2.00000 149 -5.5009 2.00000 150 -5.4837 2.00000 151 -5.3988 2.00000 152 -5.3108 2.00000 153 -5.2713 2.00000 154 -5.2460 2.00000 155 -4.9213 2.00000 156 -4.9186 2.00000 157 -4.7781 2.00000 158 -4.7169 2.00000 159 -4.6533 2.00000 160 -4.5658 2.00000 161 -4.4882 2.00000 162 -4.4455 2.00000 163 -4.4120 2.00000 164 -4.3113 2.00000 165 -4.2116 2.00000 166 -4.1860 2.00000 167 -4.0573 2.00000 168 -4.0314 2.00000 169 -3.8397 2.00000 170 -3.8347 2.00000 171 -3.6517 2.00000 172 -3.5959 2.00000 173 -3.5865 2.00000 174 -3.5155 2.00000 175 -3.4969 2.00000 176 -3.4868 2.00000 177 -3.4593 2.00000 178 -3.4455 2.00000 179 -3.4216 2.00000 180 -3.3824 2.00000 181 -3.2717 2.00000 182 -3.2124 2.00000 183 -3.2035 2.00000 184 -3.1979 2.00000 185 -3.1732 2.00000 186 -3.1693 2.00000 187 -3.1524 2.00000 188 -3.1291 2.00000 189 -3.1145 2.00000 190 -3.0949 2.00000 191 -3.0920 2.00000 192 -3.0412 2.00000 193 -3.0381 2.00000 194 -2.9415 2.00000 195 -2.9202 2.00000 196 -2.9196 2.00000 197 -2.8870 2.00000 198 -2.8386 2.00000 199 -2.8263 2.00000 200 -2.8049 2.00000 201 -2.7315 2.00000 202 -2.7287 2.00000 203 -2.6968 2.00000 204 -2.6895 2.00000 205 -2.6326 2.00000 206 -2.6293 2.00000 207 -2.5941 2.00000 208 -2.5850 2.00000 209 -2.4364 2.00000 210 -2.4302 2.00000 211 -2.3869 2.00000 212 -2.3557 2.00000 213 -2.3294 2.00000 214 -2.3236 2.00000 215 -2.2464 2.00000 216 -2.2275 2.00000 217 -2.2270 2.00000 218 -2.2065 2.00000 219 -2.0747 2.00000 220 -2.0646 2.00000 221 -1.9585 2.00000 222 -1.9382 2.00000 223 -1.8387 2.00000 224 -1.8301 2.00000 225 -1.8068 2.00000 226 -1.7905 2.00000 227 -1.7537 2.00000 228 -1.7131 2.00000 229 -1.6830 2.00000 230 -1.6622 2.00000 231 -1.6453 2.00000 232 -1.6444 2.00000 233 -1.6364 2.00000 234 -1.6121 2.00000 235 -1.5685 2.00000 236 -1.5471 2.00000 237 -1.5170 2.00000 238 -1.5001 2.00000 239 -1.3892 2.00000 240 -1.3604 2.00000 241 -1.3307 2.00000 242 -1.3247 2.00000 243 -1.2569 2.00000 244 -1.2414 2.00000 245 -1.1965 2.00000 246 -1.1498 2.00000 247 -1.1098 2.00000 248 -1.0851 2.00000 249 -1.0742 2.00000 250 -1.0679 2.00000 251 -1.0617 2.00000 252 -1.0301 2.00000 253 -1.0166 2.00000 254 -0.9917 2.00000 255 -0.9889 2.00000 256 -0.9697 2.00000 257 -0.9592 2.00000 258 -0.9263 2.00000 259 -0.9244 2.00000 260 -0.8925 2.00000 261 -0.8846 2.00000 262 -0.8747 2.00000 263 -0.8695 2.00000 264 -0.8458 2.00000 265 -0.8244 2.00000 266 -0.8206 2.00000 267 -0.7989 2.00000 268 -0.7951 2.00000 269 -0.7913 2.00000 270 -0.7505 2.00000 271 -0.7472 2.00000 272 -0.7377 2.00000 273 -0.7150 2.00000 274 -0.7050 2.00000 275 -0.6466 2.00000 276 -0.5976 2.00000 277 -0.5897 2.00000 278 -0.5474 2.00000 279 -0.4799 2.00000 280 -0.4718 2.00000 281 5.2371 0.00000 282 5.4500 0.00000 283 5.6613 0.00000 284 5.7245 0.00000 285 6.2988 0.00000 286 6.3826 0.00000 287 6.4495 0.00000 288 6.5324 0.00000 289 6.7884 0.00000 290 6.8531 0.00000 291 6.9562 0.00000 292 7.1153 0.00000 293 7.1443 0.00000 294 7.2619 0.00000 295 7.2801 0.00000 296 7.2848 0.00000 297 7.3194 0.00000 298 7.4235 0.00000 299 7.4862 0.00000 300 7.5470 0.00000 301 7.5490 0.00000 302 7.5689 0.00000 303 7.6731 0.00000 304 7.7533 0.00000 305 7.8008 0.00000 306 7.8280 0.00000 307 7.8731 0.00000 308 7.9183 0.00000 309 7.9358 0.00000 310 7.9680 0.00000 311 7.9995 0.00000 312 8.0236 0.00000 313 8.0358 0.00000 314 8.0831 0.00000 315 8.1223 0.00000 316 8.1294 0.00000 317 8.1523 0.00000 318 8.1979 0.00000 319 8.2106 0.00000 320 8.2641 0.00000 321 8.3004 0.00000 322 8.3275 0.00000 323 8.3646 0.00000 324 8.4558 0.00000 325 8.4744 0.00000 326 8.4883 0.00000 327 8.5192 0.00000 328 8.5463 0.00000 329 8.6033 0.00000 330 8.6044 0.00000 331 8.6938 0.00000 332 8.7187 0.00000 333 8.7294 0.00000 334 8.7630 0.00000 335 8.7933 0.00000 336 8.8281 0.00000 337 8.8354 0.00000 338 8.8709 0.00000 339 8.8934 0.00000 340 8.9018 0.00000 341 8.9805 0.00000 342 8.9834 0.00000 343 9.0405 0.00000 344 9.0572 0.00000 345 9.0866 0.00000 346 9.1080 0.00000 347 9.1482 0.00000 348 9.1552 0.00000 349 9.1828 0.00000 350 9.2133 0.00000 351 9.2726 0.00000 352 9.2884 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9769 2.00000 2 -27.9769 2.00000 3 -27.7680 2.00000 4 -27.7679 2.00000 5 -27.6311 2.00000 6 -27.6311 2.00000 7 -27.6241 2.00000 8 -27.6240 2.00000 9 -23.3705 2.00000 10 -23.3633 2.00000 11 -23.3085 2.00000 12 -23.3008 2.00000 13 -23.2076 2.00000 14 -23.1978 2.00000 15 -23.1420 2.00000 16 -23.1384 2.00000 17 -20.4912 2.00000 18 -20.4881 2.00000 19 -20.1600 2.00000 20 -20.1537 2.00000 21 -19.8407 2.00000 22 -19.8364 2.00000 23 -19.7604 2.00000 24 -19.7588 2.00000 25 -19.7545 2.00000 26 -19.7030 2.00000 27 -19.6774 2.00000 28 -19.6691 2.00000 29 -19.6590 2.00000 30 -19.6162 2.00000 31 -19.6097 2.00000 32 -19.6008 2.00000 33 -19.5712 2.00000 34 -19.5692 2.00000 35 -19.4907 2.00000 36 -19.4247 2.00000 37 -19.3483 2.00000 38 -19.2991 2.00000 39 -19.1944 2.00000 40 -19.1735 2.00000 41 -19.1445 2.00000 42 -19.1078 2.00000 43 -19.0938 2.00000 44 -19.0845 2.00000 45 -19.0728 2.00000 46 -19.0727 2.00000 47 -19.0705 2.00000 48 -19.0501 2.00000 49 -19.0312 2.00000 50 -19.0234 2.00000 51 -19.0132 2.00000 52 -18.9935 2.00000 53 -18.9869 2.00000 54 -18.9650 2.00000 55 -18.9360 2.00000 56 -18.9262 2.00000 57 -18.9096 2.00000 58 -18.9052 2.00000 59 -18.8938 2.00000 60 -18.8811 2.00000 61 -18.8489 2.00000 62 -18.8238 2.00000 63 -13.5263 2.00000 64 -13.5254 2.00000 65 -13.0474 2.00000 66 -13.0468 2.00000 67 -12.9537 2.00000 68 -12.9529 2.00000 69 -12.8231 2.00000 70 -12.8200 2.00000 71 -11.5007 2.00000 72 -11.5005 2.00000 73 -11.4812 2.00000 74 -11.4776 2.00000 75 -11.4568 2.00000 76 -11.4568 2.00000 77 -11.2999 2.00000 78 -11.2979 2.00000 79 -11.2750 2.00000 80 -11.2731 2.00000 81 -11.2664 2.00000 82 -11.2658 2.00000 83 -11.2280 2.00000 84 -11.2204 2.00000 85 -11.1803 2.00000 86 -11.1785 2.00000 87 -11.1459 2.00000 88 -11.1426 2.00000 89 -11.1313 2.00000 90 -11.1287 2.00000 91 -11.1266 2.00000 92 -11.1224 2.00000 93 -11.1107 2.00000 94 -11.1094 2.00000 95 -9.3599 2.00000 96 -9.2593 2.00000 97 -9.1264 2.00000 98 -9.1121 2.00000 99 -9.0526 2.00000 100 -9.0060 2.00000 101 -8.9215 2.00000 102 -8.8097 2.00000 103 -8.2599 2.00000 104 -8.2530 2.00000 105 -8.0686 2.00000 106 -8.0643 2.00000 107 -7.8251 2.00000 108 -7.8155 2.00000 109 -7.7981 2.00000 110 -7.7702 2.00000 111 -7.6791 2.00000 112 -7.6540 2.00000 113 -7.5916 2.00000 114 -7.5578 2.00000 115 -7.5518 2.00000 116 -7.5450 2.00000 117 -7.4832 2.00000 118 -7.4616 2.00000 119 -7.4091 2.00000 120 -7.3893 2.00000 121 -7.3712 2.00000 122 -7.2975 2.00000 123 -7.2652 2.00000 124 -7.1982 2.00000 125 -7.0907 2.00000 126 -6.9701 2.00000 127 -6.8711 2.00000 128 -6.8547 2.00000 129 -6.7443 2.00000 130 -6.7300 2.00000 131 -6.6996 2.00000 132 -6.5742 2.00000 133 -6.5678 2.00000 134 -6.5387 2.00000 135 -6.4832 2.00000 136 -6.4232 2.00000 137 -6.3912 2.00000 138 -6.3399 2.00000 139 -6.3347 2.00000 140 -6.3038 2.00000 141 -6.2380 2.00000 142 -6.2367 2.00000 143 -6.1942 2.00000 144 -6.1550 2.00000 145 -6.0344 2.00000 146 -5.9666 2.00000 147 -5.7981 2.00000 148 -5.7978 2.00000 149 -5.4982 2.00000 150 -5.4619 2.00000 151 -5.3997 2.00000 152 -5.3166 2.00000 153 -5.3114 2.00000 154 -5.2161 2.00000 155 -4.9479 2.00000 156 -4.9006 2.00000 157 -4.7818 2.00000 158 -4.7213 2.00000 159 -4.6551 2.00000 160 -4.5344 2.00000 161 -4.4780 2.00000 162 -4.4656 2.00000 163 -4.4212 2.00000 164 -4.3287 2.00000 165 -4.2060 2.00000 166 -4.1865 2.00000 167 -4.0685 2.00000 168 -4.0250 2.00000 169 -3.8336 2.00000 170 -3.8295 2.00000 171 -3.6547 2.00000 172 -3.6380 2.00000 173 -3.5289 2.00000 174 -3.5220 2.00000 175 -3.4861 2.00000 176 -3.4804 2.00000 177 -3.4742 2.00000 178 -3.4559 2.00000 179 -3.4257 2.00000 180 -3.3906 2.00000 181 -3.2363 2.00000 182 -3.2253 2.00000 183 -3.2205 2.00000 184 -3.1975 2.00000 185 -3.1908 2.00000 186 -3.1457 2.00000 187 -3.1245 2.00000 188 -3.1043 2.00000 189 -3.0941 2.00000 190 -3.0892 2.00000 191 -3.0890 2.00000 192 -3.0448 2.00000 193 -3.0430 2.00000 194 -2.9924 2.00000 195 -2.9695 2.00000 196 -2.9195 2.00000 197 -2.8778 2.00000 198 -2.8493 2.00000 199 -2.8051 2.00000 200 -2.7839 2.00000 201 -2.7278 2.00000 202 -2.7177 2.00000 203 -2.7031 2.00000 204 -2.6629 2.00000 205 -2.6577 2.00000 206 -2.6225 2.00000 207 -2.5791 2.00000 208 -2.5584 2.00000 209 -2.4910 2.00000 210 -2.4308 2.00000 211 -2.3942 2.00000 212 -2.3521 2.00000 213 -2.3487 2.00000 214 -2.2954 2.00000 215 -2.2390 2.00000 216 -2.2370 2.00000 217 -2.2226 2.00000 218 -2.2114 2.00000 219 -2.0735 2.00000 220 -2.0673 2.00000 221 -1.9647 2.00000 222 -1.9428 2.00000 223 -1.8569 2.00000 224 -1.8261 2.00000 225 -1.8206 2.00000 226 -1.7874 2.00000 227 -1.7489 2.00000 228 -1.7167 2.00000 229 -1.6861 2.00000 230 -1.6492 2.00000 231 -1.6477 2.00000 232 -1.6351 2.00000 233 -1.6284 2.00000 234 -1.6126 2.00000 235 -1.5648 2.00000 236 -1.5361 2.00000 237 -1.5182 2.00000 238 -1.4961 2.00000 239 -1.3986 2.00000 240 -1.3549 2.00000 241 -1.3467 2.00000 242 -1.3268 2.00000 243 -1.2782 2.00000 244 -1.2724 2.00000 245 -1.1785 2.00000 246 -1.1456 2.00000 247 -1.1037 2.00000 248 -1.0913 2.00000 249 -1.0608 2.00000 250 -1.0534 2.00000 251 -1.0360 2.00000 252 -1.0283 2.00000 253 -1.0058 2.00000 254 -1.0049 2.00000 255 -0.9854 2.00000 256 -0.9822 2.00000 257 -0.9423 2.00000 258 -0.9220 2.00000 259 -0.9106 2.00000 260 -0.9093 2.00000 261 -0.8984 2.00000 262 -0.8951 2.00000 263 -0.8447 2.00000 264 -0.8317 2.00000 265 -0.8255 2.00000 266 -0.8182 2.00000 267 -0.8169 2.00000 268 -0.8082 2.00000 269 -0.7889 2.00000 270 -0.7590 2.00000 271 -0.7497 2.00000 272 -0.7402 2.00000 273 -0.7049 2.00000 274 -0.7041 2.00000 275 -0.6575 2.00000 276 -0.6142 2.00000 277 -0.5835 2.00000 278 -0.5381 2.00000 279 -0.4781 2.00000 280 -0.4660 2.00000 281 5.3232 0.00000 282 5.4835 0.00000 283 5.7360 0.00000 284 5.8482 0.00000 285 5.8824 0.00000 286 6.1827 0.00000 287 6.4730 0.00000 288 6.6424 0.00000 289 6.6558 0.00000 290 6.8394 0.00000 291 7.1050 0.00000 292 7.1135 0.00000 293 7.2355 0.00000 294 7.2732 0.00000 295 7.2744 0.00000 296 7.2868 0.00000 297 7.3711 0.00000 298 7.4529 0.00000 299 7.4570 0.00000 300 7.5222 0.00000 301 7.5949 0.00000 302 7.7332 0.00000 303 7.7401 0.00000 304 7.7924 0.00000 305 7.8050 0.00000 306 7.8083 0.00000 307 7.8711 0.00000 308 7.8849 0.00000 309 7.9130 0.00000 310 7.9804 0.00000 311 8.0076 0.00000 312 8.0567 0.00000 313 8.0754 0.00000 314 8.0934 0.00000 315 8.1016 0.00000 316 8.1529 0.00000 317 8.1783 0.00000 318 8.1976 0.00000 319 8.2071 0.00000 320 8.2652 0.00000 321 8.2707 0.00000 322 8.2802 0.00000 323 8.2951 0.00000 324 8.2977 0.00000 325 8.4548 0.00000 326 8.4953 0.00000 327 8.5186 0.00000 328 8.5771 0.00000 329 8.6213 0.00000 330 8.6528 0.00000 331 8.6839 0.00000 332 8.6920 0.00000 333 8.6993 0.00000 334 8.7447 0.00000 335 8.7612 0.00000 336 8.7638 0.00000 337 8.7737 0.00000 338 8.7934 0.00000 339 8.8675 0.00000 340 8.9434 0.00000 341 8.9672 0.00000 342 9.0126 0.00000 343 9.0740 0.00000 344 9.1001 0.00000 345 9.1265 0.00000 346 9.1272 0.00000 347 9.1447 0.00000 348 9.1758 0.00000 349 9.1942 0.00000 350 9.2608 0.00000 351 9.2655 0.00000 352 9.3340 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.154 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 0.154 -2.162 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.723 0.000 -0.000 -16.477 0.000 -0.000 -0.001 -0.001 0.000 -16.726 0.002 0.000 -16.480 0.002 -0.002 -0.003 -0.000 0.002 -16.725 -0.000 0.002 -16.479 -0.000 -0.000 -16.477 0.000 -0.000 -16.228 0.000 -0.000 -0.001 -0.001 0.000 -16.480 0.002 0.000 -16.231 0.002 -0.002 -0.003 -0.000 0.002 -16.479 -0.000 0.002 -16.230 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 -0.003 -0.001 -0.000 -0.003 -0.001 -0.001 -0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.013 -0.046 0.000 0.013 0.047 0.000 0.000 0.001 -0.001 0.000 -0.006 0.225 0.000 0.071 0.060 0.000 -0.062 -0.035 0.000 0.000 0.002 0.000 -0.001 0.000 0.000 3.395 0.000 0.000 -1.367 0.000 0.000 0.042 0.009 0.000 0.000 0.000 -0.013 0.071 0.000 3.304 0.040 0.000 -1.308 -0.026 0.000 0.000 0.031 -0.009 -0.009 -0.046 0.060 0.000 0.040 3.291 0.000 -0.026 -1.283 0.000 0.000 -0.026 -0.015 0.000 0.000 0.000 -1.367 0.000 0.000 1.349 0.000 0.000 -0.032 -0.008 0.000 0.000 0.000 0.013 -0.062 0.000 -1.308 -0.026 0.000 1.322 0.012 0.000 0.000 -0.025 0.012 0.008 0.047 -0.035 0.000 -0.026 -1.283 0.000 0.012 1.285 0.000 0.000 0.020 0.014 0.004 0.000 0.000 0.042 0.000 0.000 -0.032 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.031 -0.026 0.000 -0.025 0.020 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.009 -0.015 0.000 0.012 0.014 0.000 0.000 0.002 0.003 -0.000 0.000 -0.001 0.000 -0.009 0.000 0.000 0.008 0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2971390 Edisp (eV): -12.36613 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1151.15629 1151.15629 1151.15629 Ewald -5192.16071 -7913.76281 -7852.37959 0.00000 0.00000 361.29494 Hartree 5850.13701 4058.16488 4178.77557 -0.00002 0.00003 316.82031 E(xc) -2508.79802 -2514.28868 -2513.56265 0.00016 0.00002 0.67112 Local -8881.75681 -4586.64755 -4715.63218 0.00183 -0.00004 -693.35813 n-local -687.06590 -694.81788 -696.99865 -0.01333 -0.00029 -1.38427 augment 154.57747 167.90470 163.34581 -0.00094 0.00012 1.88544 Kinetic 10127.98340 10347.02831 10299.99490 0.06196 0.00535 14.20549 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.07747 -13.46453 -13.87382 -0.00000 0.00000 0.39478 ------------------------------------------------------------------------------------- Total 0.99526 1.27271 0.82568 0.00000 0.00000 0.52969 in kB 1.06306 1.35941 0.88192 0.00000 0.00000 0.56577 external pressure = 1.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1500.00 direct lattice vectors reciprocal lattice vectors 19.495541545 0.000000000 -0.101961542 0.051317941 -0.061280748 0.004619874 9.747770773 8.159169300 -0.050980771 0.000000000 0.122561497 0.000000000 -0.849327263 0.000000000 9.434396740 0.000554615 0.000000000 0.106045047 length of vectors 19.495808172 12.711950194 9.472549743 0.080063752 0.122561497 0.106046498 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.136E+03 0.218E-05 0.574E+02 0.135E+03 0.125E-10 -.578E+02 0.109E+01 0.000E+00 0.370E+00 0.256E-02 0.319E-06 0.305E-02 0.136E+03 -.218E-05 -.574E+02 -.135E+03 -.118E-10 0.578E+02 -.109E+01 0.000E+00 -.370E+00 -.256E-02 -.319E-06 -.305E-02 -.144E+03 0.302E-05 0.722E+02 0.143E+03 0.159E-11 -.721E+02 0.974E+00 0.000E+00 -.734E-01 -.596E-02 -.488E-06 0.267E-03 0.144E+03 -.302E-05 -.722E+02 -.143E+03 0.448E-13 0.721E+02 -.974E+00 0.000E+00 0.734E-01 0.596E-02 0.488E-06 -.267E-03 -.326E+02 -.769E+02 -.711E+02 0.320E+02 0.762E+02 0.714E+02 0.581E+00 0.629E+00 -.153E+00 0.600E-02 -.261E-03 -.552E-03 0.326E+02 -.769E+02 0.711E+02 -.320E+02 0.762E+02 -.714E+02 -.581E+00 0.629E+00 0.153E+00 -.600E-02 -.261E-03 0.552E-03 0.326E+02 0.769E+02 0.711E+02 -.320E+02 -.762E+02 -.714E+02 -.581E+00 -.629E+00 0.153E+00 -.600E-02 0.261E-03 0.552E-03 -.326E+02 0.769E+02 -.711E+02 0.320E+02 -.762E+02 0.714E+02 0.581E+00 -.629E+00 -.153E+00 0.600E-02 0.261E-03 -.552E-03 -.258E-12 0.240E-13 -.277E-11 0.175E-11 -.121E-12 0.426E-11 0.827E-24 0.000E+00 0.000E+00 -.239E-12 0.191E-12 0.328E-13 0.217E-13 0.513E-13 -.931E-15 0.349E-12 0.130E-12 0.909E-13 -.207E-24 0.000E+00 -.414E-24 -.160E-12 0.270E-12 0.216E-12 -.212E-13 -.472E-13 -.129E-13 -.140E-11 0.100E-11 -.252E-11 -.258E-24 0.000E+00 0.000E+00 -.880E-12 -.848E-12 0.599E-12 -.580E-12 -.365E-12 0.208E-11 -.993E-12 -.762E-12 -.176E-11 0.109E-23 0.000E+00 0.000E+00 -.279E-12 0.276E-12 -.414E-12 0.234E+01 0.119E+01 -.225E+01 -.234E+01 -.101E+01 0.187E+01 -.133E-03 -.648E-01 0.455E+00 0.237E-03 -.957E-03 -.173E-03 -.234E+01 0.119E+01 0.225E+01 0.234E+01 -.101E+01 -.187E+01 0.133E-03 -.648E-01 -.455E+00 -.237E-03 -.957E-03 0.173E-03 -.234E+01 -.119E+01 0.225E+01 0.234E+01 0.101E+01 -.187E+01 0.133E-03 0.648E-01 -.455E+00 -.237E-03 0.957E-03 0.173E-03 0.234E+01 -.119E+01 -.225E+01 -.234E+01 0.101E+01 0.187E+01 -.133E-03 0.648E-01 0.455E+00 0.237E-03 0.957E-03 -.173E-03 -.516E+02 0.185E+01 -.371E+01 0.502E+02 -.356E+01 0.328E+01 0.135E+01 0.166E+01 0.461E+00 0.119E-02 0.233E-02 -.246E-02 0.516E+02 0.185E+01 0.371E+01 -.502E+02 -.356E+01 -.328E+01 -.135E+01 0.166E+01 -.461E+00 -.119E-02 0.233E-02 0.246E-02 0.516E+02 -.185E+01 0.371E+01 -.502E+02 0.356E+01 -.328E+01 -.135E+01 -.166E+01 -.461E+00 -.119E-02 -.233E-02 0.246E-02 -.516E+02 -.185E+01 -.371E+01 0.502E+02 0.356E+01 0.328E+01 0.135E+01 -.166E+01 0.461E+00 0.119E-02 -.233E-02 -.246E-02 0.546E+02 -.216E+01 0.291E+01 -.570E+02 0.344E+01 -.229E+01 0.242E+01 -.127E+01 -.698E+00 -.110E-02 -.649E-02 0.451E-04 -.546E+02 -.216E+01 -.291E+01 0.570E+02 0.344E+01 0.229E+01 -.242E+01 -.127E+01 0.698E+00 0.110E-02 -.649E-02 -.454E-04 -.546E+02 0.216E+01 -.291E+01 0.570E+02 -.344E+01 0.229E+01 -.242E+01 0.127E+01 0.698E+00 0.110E-02 0.649E-02 -.451E-04 0.546E+02 0.216E+01 0.291E+01 -.570E+02 -.344E+01 -.229E+01 0.242E+01 0.127E+01 -.698E+00 -.110E-02 0.649E-02 0.454E-04 -.502E+00 -.166E-05 -.517E+02 0.211E+00 0.167E-11 0.518E+02 0.323E+00 0.000E+00 -.161E+00 0.102E-02 -.269E-06 -.448E-02 0.502E+00 0.166E-05 0.517E+02 -.211E+00 -.108E-11 -.518E+02 -.323E+00 0.000E+00 0.161E+00 -.102E-02 0.269E-06 0.448E-02 0.685E+01 -.580E-06 0.633E+02 -.696E+01 -.102E-11 -.637E+02 0.107E+00 0.000E+00 0.437E+00 0.458E-02 -.538E-07 -.248E-02 -.685E+01 0.580E-06 -.633E+02 0.696E+01 0.121E-11 0.637E+02 -.107E+00 0.000E+00 -.437E+00 -.458E-02 0.538E-07 0.248E-02 0.125E+02 -.781E+02 0.365E+02 -.127E+02 0.783E+02 -.369E+02 0.295E+00 -.150E+00 0.269E+00 0.870E-02 -.251E-02 0.120E-02 -.125E+02 -.781E+02 -.365E+02 0.127E+02 0.783E+02 0.369E+02 -.295E+00 -.150E+00 -.269E+00 -.870E-02 -.251E-02 -.120E-02 -.125E+02 0.781E+02 -.365E+02 0.127E+02 -.783E+02 0.369E+02 -.295E+00 0.150E+00 -.269E+00 -.870E-02 0.251E-02 -.120E-02 0.125E+02 0.781E+02 0.365E+02 -.127E+02 -.783E+02 -.369E+02 0.295E+00 0.150E+00 0.269E+00 0.870E-02 0.251E-02 0.120E-02 0.162E+02 -.199E+03 0.115E+03 -.266E+02 0.233E+03 -.137E+03 0.107E+02 -.340E+02 0.225E+02 -.106E-02 -.429E-03 -.538E-03 -.162E+02 -.199E+03 -.115E+03 0.266E+02 0.233E+03 0.137E+03 -.107E+02 -.340E+02 -.225E+02 0.106E-02 -.429E-03 0.538E-03 -.162E+02 0.199E+03 -.115E+03 0.266E+02 -.233E+03 0.137E+03 -.107E+02 0.340E+02 -.225E+02 0.106E-02 0.429E-03 0.538E-03 0.162E+02 0.199E+03 0.115E+03 -.266E+02 -.233E+03 -.137E+03 0.107E+02 0.340E+02 0.225E+02 -.106E-02 0.429E-03 -.538E-03 0.144E+02 0.211E+03 0.117E+03 -.236E+02 -.247E+03 -.141E+03 0.928E+01 0.351E+02 0.243E+02 0.109E-02 -.749E-02 0.333E-02 -.144E+02 0.211E+03 -.117E+03 0.236E+02 -.247E+03 0.141E+03 -.928E+01 0.351E+02 -.243E+02 -.109E-02 -.749E-02 -.333E-02 -.144E+02 -.211E+03 -.117E+03 0.236E+02 0.247E+03 0.141E+03 -.928E+01 -.351E+02 -.243E+02 -.109E-02 0.749E-02 -.333E-02 0.144E+02 -.211E+03 0.117E+03 -.236E+02 0.247E+03 -.141E+03 0.928E+01 -.351E+02 0.243E+02 0.109E-02 0.749E-02 0.333E-02 0.338E+02 0.293E+02 -.222E+03 -.468E+02 -.334E+02 0.262E+03 0.130E+02 0.413E+01 -.399E+02 0.227E-02 -.767E-02 0.197E-02 -.338E+02 0.293E+02 0.222E+03 0.468E+02 -.334E+02 -.262E+03 -.130E+02 0.413E+01 0.399E+02 -.227E-02 -.767E-02 -.197E-02 -.338E+02 -.293E+02 0.222E+03 0.468E+02 0.334E+02 -.262E+03 -.130E+02 -.413E+01 0.399E+02 -.227E-02 0.767E-02 -.197E-02 0.338E+02 -.293E+02 -.222E+03 -.468E+02 0.334E+02 0.262E+03 0.130E+02 -.413E+01 -.399E+02 0.227E-02 0.767E-02 0.197E-02 -.987E+01 -.203E+03 0.921E+02 0.205E+01 0.239E+03 -.108E+03 0.786E+01 -.356E+02 0.164E+02 -.115E-03 -.286E-02 -.120E-02 0.987E+01 -.203E+03 -.921E+02 -.205E+01 0.239E+03 0.108E+03 -.786E+01 -.356E+02 -.164E+02 0.115E-03 -.286E-02 0.120E-02 0.987E+01 0.203E+03 -.921E+02 -.205E+01 -.239E+03 0.108E+03 -.786E+01 0.356E+02 -.164E+02 0.115E-03 0.286E-02 0.120E-02 -.987E+01 0.203E+03 0.921E+02 0.205E+01 -.239E+03 -.108E+03 0.786E+01 0.356E+02 0.164E+02 -.115E-03 0.286E-02 -.120E-02 0.871E+01 0.198E+03 0.921E+02 -.179E+02 -.232E+03 -.107E+03 0.925E+01 0.335E+02 0.150E+02 -.729E-03 0.107E-02 0.121E-02 -.871E+01 0.198E+03 -.921E+02 0.179E+02 -.232E+03 0.107E+03 -.925E+01 0.335E+02 -.150E+02 0.728E-03 0.107E-02 -.121E-02 -.871E+01 -.198E+03 -.921E+02 0.179E+02 0.232E+03 0.107E+03 -.925E+01 -.335E+02 -.150E+02 0.729E-03 -.107E-02 -.121E-02 0.871E+01 -.198E+03 0.921E+02 -.179E+02 0.232E+03 -.107E+03 0.925E+01 -.335E+02 0.150E+02 -.728E-03 -.107E-02 0.121E-02 0.195E+02 -.326E+02 -.206E+03 -.315E+02 0.379E+02 0.243E+03 0.121E+02 -.537E+01 -.371E+02 0.118E-02 0.506E-02 -.345E-02 -.195E+02 -.326E+02 0.206E+03 0.315E+02 0.379E+02 -.243E+03 -.121E+02 -.537E+01 0.371E+02 -.118E-02 0.506E-02 0.345E-02 -.195E+02 0.326E+02 0.206E+03 0.315E+02 -.379E+02 -.243E+03 -.121E+02 0.537E+01 0.371E+02 -.118E-02 -.506E-02 0.345E-02 0.195E+02 0.326E+02 -.206E+03 -.315E+02 -.379E+02 0.243E+03 0.121E+02 0.537E+01 -.371E+02 0.118E-02 -.506E-02 -.345E-02 -.242E+03 -.462E+02 -.818E+01 0.282E+03 0.526E+02 0.122E+02 -.402E+02 -.637E+01 -.410E+01 0.655E-02 -.148E-02 0.271E-02 0.242E+03 -.462E+02 0.818E+01 -.282E+03 0.526E+02 -.122E+02 0.402E+02 -.637E+01 0.410E+01 -.655E-02 -.148E-02 -.271E-02 0.242E+03 0.462E+02 0.818E+01 -.282E+03 -.526E+02 -.122E+02 0.402E+02 0.637E+01 0.410E+01 -.655E-02 0.148E-02 -.271E-02 -.242E+03 0.462E+02 -.818E+01 0.282E+03 -.526E+02 0.122E+02 -.402E+02 0.637E+01 -.410E+01 0.655E-02 0.148E-02 0.271E-02 -.277E+03 0.177E+02 0.642E+01 0.324E+03 -.195E+02 -.559E+01 -.470E+02 0.192E+01 -.881E+00 -.105E-02 -.146E-03 -.125E-02 0.277E+03 0.177E+02 -.642E+01 -.324E+03 -.195E+02 0.559E+01 0.470E+02 0.192E+01 0.881E+00 0.105E-02 -.145E-03 0.125E-02 0.277E+03 -.177E+02 -.642E+01 -.324E+03 0.195E+02 0.559E+01 0.470E+02 -.192E+01 0.881E+00 0.105E-02 0.146E-03 0.125E-02 -.277E+03 -.177E+02 0.642E+01 0.324E+03 0.195E+02 -.559E+01 -.470E+02 -.192E+01 -.881E+00 -.105E-02 0.145E-03 -.125E-02 -.427E+01 -.271E-05 -.968E+02 -.162E+02 0.674E-11 0.660E+02 0.207E+02 0.000E+00 0.308E+02 0.522E-02 -.414E-07 0.838E-03 0.427E+01 0.271E-05 0.968E+02 0.162E+02 -.600E-11 -.660E+02 -.207E+02 0.000E+00 -.308E+02 -.522E-02 0.414E-07 -.838E-03 0.604E+01 -.985E-05 -.998E+02 -.898E+01 0.432E-11 0.659E+02 0.293E+01 0.000E+00 0.340E+02 0.131E-01 0.178E-07 -.137E-01 -.604E+01 0.985E-05 0.998E+02 0.898E+01 -.510E-11 -.659E+02 -.293E+01 0.000E+00 -.340E+02 -.131E-01 -.178E-07 0.137E-01 0.259E+02 0.550E+02 -.549E+01 -.300E+02 -.207E+02 -.245E+01 0.408E+01 -.342E+02 0.789E+01 -.437E-03 -.312E-02 -.277E-02 -.259E+02 0.550E+02 0.549E+01 0.300E+02 -.207E+02 0.245E+01 -.408E+01 -.342E+02 -.789E+01 0.437E-03 -.312E-02 0.277E-02 -.259E+02 -.550E+02 0.549E+01 0.300E+02 0.207E+02 0.245E+01 -.408E+01 0.342E+02 -.789E+01 0.437E-03 0.312E-02 0.277E-02 0.259E+02 -.550E+02 -.549E+01 -.300E+02 0.207E+02 -.245E+01 0.408E+01 0.342E+02 0.789E+01 -.437E-03 0.312E-02 -.277E-02 0.211E+01 -.906E+02 0.149E+03 -.282E+02 0.747E+02 -.176E+03 0.259E+02 0.158E+02 0.269E+02 0.649E-02 0.183E-02 0.540E-02 -.211E+01 -.906E+02 -.149E+03 0.282E+02 0.747E+02 0.176E+03 -.259E+02 0.158E+02 -.269E+02 -.649E-02 0.183E-02 -.540E-02 -.211E+01 0.906E+02 -.149E+03 0.282E+02 -.747E+02 0.176E+03 -.259E+02 -.158E+02 -.269E+02 -.649E-02 -.183E-02 -.540E-02 0.211E+01 0.906E+02 0.149E+03 -.282E+02 -.747E+02 -.176E+03 0.259E+02 -.158E+02 0.269E+02 0.649E-02 -.183E-02 0.540E-02 -.182E+02 0.577E+02 0.134E+03 0.408E+00 -.293E+02 -.154E+03 0.179E+02 -.284E+02 0.199E+02 -.474E-03 -.735E-02 0.594E-02 0.182E+02 0.577E+02 -.134E+03 -.408E+00 -.293E+02 0.154E+03 -.179E+02 -.284E+02 -.199E+02 0.473E-03 -.735E-02 -.594E-02 0.182E+02 -.577E+02 -.134E+03 -.408E+00 0.293E+02 0.154E+03 -.179E+02 0.284E+02 -.199E+02 0.474E-03 0.735E-02 -.594E-02 -.182E+02 -.577E+02 0.134E+03 0.408E+00 0.293E+02 -.154E+03 0.179E+02 0.284E+02 0.199E+02 -.473E-03 0.735E-02 0.594E-02 -.155E+02 0.315E+02 -.324E+02 0.349E+02 -.840E+01 0.452E+02 -.194E+02 -.231E+02 -.128E+02 0.394E-02 -.611E-02 0.285E-02 0.155E+02 0.315E+02 0.324E+02 -.349E+02 -.840E+01 -.452E+02 0.194E+02 -.231E+02 0.128E+02 -.394E-02 -.611E-02 -.285E-02 0.155E+02 -.315E+02 0.324E+02 -.349E+02 0.840E+01 -.452E+02 0.194E+02 0.231E+02 0.128E+02 -.394E-02 0.611E-02 -.285E-02 -.155E+02 -.315E+02 -.324E+02 0.349E+02 0.840E+01 0.452E+02 -.194E+02 0.231E+02 -.128E+02 0.394E-02 0.611E-02 0.285E-02 0.238E+02 0.543E-05 -.573E+02 -.525E+02 -.324E-11 0.362E+02 0.286E+02 0.000E+00 0.211E+02 0.101E-01 0.282E-06 -.247E-02 -.238E+02 -.543E-05 0.573E+02 0.525E+02 0.335E-11 -.362E+02 -.286E+02 0.000E+00 -.211E+02 -.101E-01 -.282E-06 0.247E-02 -.728E+02 -.417E-05 -.211E+02 0.803E+02 0.718E-12 0.210E+02 -.756E+01 0.000E+00 -.302E-01 0.606E-03 -.659E-08 -.211E-03 0.728E+02 0.417E-05 0.211E+02 -.803E+02 -.577E-12 -.210E+02 0.756E+01 0.000E+00 0.302E-01 -.606E-03 0.659E-08 0.211E-03 0.146E+02 -.264E-06 -.951E+02 -.167E+02 0.784E-12 0.103E+03 0.207E+01 0.000E+00 -.795E+01 0.255E-03 -.137E-07 -.124E-03 -.146E+02 0.264E-06 0.951E+02 0.167E+02 -.687E-12 -.103E+03 -.207E+01 0.000E+00 0.795E+01 -.255E-03 0.137E-07 0.124E-03 -.492E+02 -.411E-05 -.396E+02 0.556E+02 -.101E-12 0.422E+02 -.636E+01 0.000E+00 -.271E+01 0.894E-03 0.814E-07 -.111E-02 0.492E+02 0.411E-05 0.396E+02 -.556E+02 -.192E-13 -.422E+02 0.636E+01 0.000E+00 0.271E+01 -.894E-03 -.814E-07 0.111E-02 0.514E+02 -.205E-06 -.865E+02 -.565E+02 0.542E-12 0.929E+02 0.518E+01 -.424E-21 -.651E+01 -.674E-03 -.364E-07 -.745E-04 -.514E+02 0.205E-06 0.865E+02 0.565E+02 -.689E-12 -.929E+02 -.518E+01 0.424E-21 0.651E+01 0.674E-03 0.364E-07 0.745E-04 -.378E+02 0.306E+02 -.469E+02 0.426E+02 -.330E+02 0.519E+02 -.469E+01 0.226E+01 -.495E+01 -.150E-03 -.162E-03 0.488E-04 0.378E+02 0.306E+02 0.469E+02 -.426E+02 -.330E+02 -.519E+02 0.469E+01 0.226E+01 0.495E+01 0.150E-03 -.162E-03 -.488E-04 0.378E+02 -.306E+02 0.469E+02 -.426E+02 0.330E+02 -.519E+02 0.469E+01 -.226E+01 0.495E+01 0.150E-03 0.162E-03 -.488E-04 -.378E+02 -.306E+02 -.469E+02 0.426E+02 0.330E+02 0.519E+02 -.469E+01 -.226E+01 -.495E+01 -.150E-03 0.162E-03 0.488E-04 0.448E+02 0.663E+02 0.213E+02 -.494E+02 -.725E+02 -.235E+02 0.461E+01 0.612E+01 0.221E+01 0.190E-03 -.153E-03 -.471E-04 -.448E+02 0.663E+02 -.213E+02 0.494E+02 -.725E+02 0.235E+02 -.461E+01 0.612E+01 -.221E+01 -.190E-03 -.153E-03 0.471E-04 -.448E+02 -.663E+02 -.213E+02 0.494E+02 0.725E+02 0.235E+02 -.461E+01 -.612E+01 -.221E+01 -.190E-03 0.153E-03 0.471E-04 0.448E+02 -.663E+02 0.213E+02 -.494E+02 0.725E+02 -.235E+02 0.461E+01 -.612E+01 0.221E+01 0.190E-03 0.153E-03 -.471E-04 -.697E+02 -.237E+02 0.290E+02 0.775E+02 0.243E+02 -.306E+02 -.755E+01 -.546E+00 0.158E+01 0.108E-03 -.512E-03 0.699E-03 0.697E+02 -.237E+02 -.290E+02 -.775E+02 0.243E+02 0.306E+02 0.755E+01 -.546E+00 -.158E+01 -.108E-03 -.512E-03 -.699E-03 0.697E+02 0.237E+02 -.290E+02 -.775E+02 -.243E+02 0.306E+02 0.755E+01 0.546E+00 -.158E+01 -.108E-03 0.512E-03 -.699E-03 -.697E+02 0.237E+02 0.290E+02 0.775E+02 -.243E+02 -.306E+02 -.755E+01 0.546E+00 0.158E+01 0.108E-03 0.512E-03 0.699E-03 0.579E+01 -.481E+02 -.281E+02 -.739E+01 0.526E+02 0.347E+02 0.168E+01 -.454E+01 -.659E+01 0.795E-03 -.827E-03 0.448E-03 -.579E+01 -.481E+02 0.281E+02 0.739E+01 0.526E+02 -.347E+02 -.168E+01 -.454E+01 0.659E+01 -.795E-03 -.827E-03 -.448E-03 -.579E+01 0.481E+02 0.281E+02 0.739E+01 -.526E+02 -.347E+02 -.168E+01 0.454E+01 0.659E+01 -.795E-03 0.827E-03 -.448E-03 0.579E+01 0.481E+02 -.281E+02 -.739E+01 -.526E+02 0.347E+02 0.168E+01 0.454E+01 -.659E+01 0.795E-03 0.827E-03 0.448E-03 -.692E+02 0.399E+02 0.337E+02 0.762E+02 -.432E+02 -.359E+02 -.709E+01 0.324E+01 0.214E+01 0.339E-03 -.402E-03 0.573E-03 0.692E+02 0.399E+02 -.337E+02 -.762E+02 -.432E+02 0.359E+02 0.709E+01 0.324E+01 -.214E+01 -.339E-03 -.402E-03 -.573E-03 0.692E+02 -.399E+02 -.337E+02 -.762E+02 0.432E+02 0.359E+02 0.709E+01 -.324E+01 -.214E+01 -.339E-03 0.402E-03 -.573E-03 -.692E+02 -.399E+02 0.337E+02 0.762E+02 0.432E+02 -.359E+02 -.709E+01 -.324E+01 0.214E+01 0.339E-03 0.402E-03 0.573E-03 0.200E+02 0.476E+02 -.242E+02 -.232E+02 -.524E+02 0.297E+02 0.331E+01 0.475E+01 -.562E+01 0.329E-03 -.347E-04 0.536E-03 -.200E+02 0.476E+02 0.242E+02 0.232E+02 -.524E+02 -.297E+02 -.331E+01 0.475E+01 0.562E+01 -.329E-03 -.347E-04 -.536E-03 -.200E+02 -.476E+02 0.242E+02 0.232E+02 0.524E+02 -.297E+02 -.331E+01 -.475E+01 0.562E+01 -.329E-03 0.347E-04 -.536E-03 0.200E+02 -.476E+02 -.242E+02 -.232E+02 0.524E+02 0.297E+02 0.331E+01 -.475E+01 -.562E+01 0.329E-03 0.347E-04 0.536E-03 -.651E+01 0.801E+02 -.359E+01 0.758E+01 -.878E+02 0.302E+01 -.116E+01 0.767E+01 0.506E+00 0.207E-03 -.120E-03 -.552E-05 0.651E+01 0.801E+02 0.359E+01 -.758E+01 -.878E+02 -.302E+01 0.116E+01 0.767E+01 -.506E+00 -.207E-03 -.120E-03 0.554E-05 0.651E+01 -.801E+02 0.359E+01 -.758E+01 0.878E+02 -.302E+01 0.116E+01 -.767E+01 -.506E+00 -.207E-03 0.120E-03 0.552E-05 -.651E+01 -.801E+02 -.359E+01 0.758E+01 0.878E+02 0.302E+01 -.116E+01 -.767E+01 0.506E+00 0.207E-03 0.120E-03 -.554E-05 0.438E+02 -.855E+01 0.185E+02 -.503E+02 0.101E+02 -.223E+02 0.661E+01 -.158E+01 0.377E+01 0.192E-03 -.371E-03 -.194E-03 -.438E+02 -.855E+01 -.185E+02 0.503E+02 0.101E+02 0.223E+02 -.661E+01 -.158E+01 -.377E+01 -.192E-03 -.371E-03 0.194E-03 -.438E+02 0.855E+01 -.185E+02 0.503E+02 -.101E+02 0.223E+02 -.661E+01 0.158E+01 -.377E+01 -.192E-03 0.371E-03 0.194E-03 0.438E+02 0.855E+01 0.185E+02 -.503E+02 -.101E+02 -.223E+02 0.661E+01 0.158E+01 0.377E+01 0.192E-03 0.371E-03 -.194E-03 -.588E+02 0.118E-05 0.189E+02 0.657E+02 -.325E-12 -.217E+02 -.693E+01 0.000E+00 0.285E+01 0.129E-02 0.490E-07 -.309E-03 0.588E+02 -.118E-05 -.189E+02 -.657E+02 0.344E-12 0.217E+02 0.693E+01 0.000E+00 -.285E+01 -.129E-02 -.490E-07 0.309E-03 0.823E+01 0.129E-06 -.803E+02 -.827E+01 -.379E-12 0.884E+02 0.734E-01 0.000E+00 -.813E+01 0.133E-02 0.665E-07 0.152E-03 -.823E+01 -.129E-06 0.803E+02 0.827E+01 0.111E-11 -.884E+02 -.734E-01 0.000E+00 0.813E+01 -.133E-02 -.665E-07 -.152E-03 ----------------------------------------------------------------------------------------------- 0.698E-10 -.115E-09 -.287E-09 0.302E-13 0.516E-13 -.696E-12 0.874E-15 0.175E-13 0.160E-13 -.907E-11 -.182E-10 0.129E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24645 0.00000 3.92480 -0.062147 0.000000 0.000993 5.39976 0.00000 5.40764 0.062147 0.000000 -0.000993 2.96844 0.00000 8.75583 0.002238 0.000000 -0.009945 15.67777 0.00000 0.57660 -0.002238 0.000000 0.009945 22.55908 5.04167 7.86570 0.010354 0.002332 -0.013969 15.58268 5.04167 1.36477 -0.010354 0.002332 0.013969 5.83491 3.11750 1.41575 -0.010354 -0.002332 0.013969 12.81131 3.11750 7.91669 0.010354 -0.002332 -0.013969 9.32311 0.00000 4.66622 0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.44922 4.07958 4.69171 0.000000 0.000000 -0.000000 14.19699 4.07958 4.64073 0.000000 0.000000 -0.000000 19.28379 4.06061 2.24501 0.004121 0.094352 0.076020 18.85797 4.06061 6.98547 -0.004121 0.094352 -0.076020 9.11019 4.09856 7.03645 -0.004121 -0.094352 -0.076020 9.53602 4.09856 2.29599 0.004121 -0.094352 0.076020 20.96633 5.43607 4.77293 -0.012275 -0.046752 0.018951 17.17542 5.43607 4.45754 0.012275 -0.046752 -0.018951 7.42765 2.72310 4.50852 0.012275 0.046752 -0.018951 11.21856 2.72310 4.82391 -0.012275 0.046752 0.018951 16.72243 2.73097 9.19882 0.111177 -0.003469 -0.074603 21.41933 2.73097 0.03166 -0.111177 -0.003469 0.074603 11.67155 5.42820 0.08264 -0.111177 0.003469 0.074603 6.97466 5.42820 9.24980 0.111177 0.003469 -0.074603 3.83851 0.00000 2.54181 0.019715 0.000000 0.009157 14.80770 0.00000 6.79062 -0.019715 0.000000 -0.009157 2.09578 0.00000 5.72639 -0.004330 0.000000 -0.055889 16.55043 0.00000 3.60604 0.004330 0.000000 0.055889 22.86021 6.37016 1.21823 0.067476 0.005745 -0.057843 15.28155 6.37016 8.01225 -0.067476 0.005745 0.057843 5.53378 1.78901 8.06323 -0.067476 -0.005745 0.057843 13.11243 1.78901 1.26921 0.067476 -0.005745 -0.057843 20.10701 3.79241 8.54549 0.102585 -0.046681 0.065608 18.03475 3.79241 0.68499 -0.102585 -0.046681 -0.065608 8.28698 4.36676 0.73597 -0.102585 0.046681 -0.065608 10.35924 4.36676 8.59647 0.102585 0.046681 0.065608 20.55130 4.37750 3.84415 0.016419 -0.136502 -0.097212 17.59046 4.37750 5.38632 -0.016419 -0.136502 0.097212 7.84269 3.78167 5.43730 -0.016419 0.136502 0.097212 10.80353 3.78167 3.89514 0.016419 0.136502 -0.097212 20.40415 5.18002 6.11912 -0.055908 0.004067 0.090257 17.73761 5.18002 3.11135 0.055908 0.004067 -0.090257 7.98984 2.97915 3.16233 0.055908 -0.004067 -0.090257 10.65638 2.97915 6.17010 -0.055908 -0.004067 0.090257 20.52781 6.77197 4.27420 -0.011174 0.075360 -0.009864 17.61394 6.77197 4.95627 0.011174 0.075360 0.009864 7.86617 1.38720 5.00725 0.011174 -0.075360 0.009864 10.78004 1.38720 4.32518 -0.011174 -0.075360 -0.009864 20.05033 1.39686 9.01382 0.009252 0.025392 -0.031544 18.09142 1.39686 0.21666 -0.009252 0.025392 0.031544 8.34365 6.76231 0.26764 -0.009252 -0.025392 0.031544 10.30256 6.76231 9.06480 0.009252 -0.025392 -0.031544 20.88900 3.02355 1.40258 0.100887 -0.075979 -0.002196 17.25276 3.02355 7.82789 -0.100887 -0.075979 0.002196 7.50499 5.13562 7.87887 -0.100887 0.075979 0.002196 11.14123 5.13562 1.45357 0.100887 0.075979 -0.002196 22.45639 5.49026 4.87835 -0.040191 0.001377 -0.041632 15.68536 5.49026 4.35212 0.040191 0.001377 0.041632 5.93759 2.66891 4.40310 0.040191 -0.001377 0.041632 12.70862 2.66891 4.92933 -0.040191 -0.001377 -0.041632 3.39242 2.67230 0.15343 0.057875 0.070982 -0.036012 15.25380 2.67230 9.17901 -0.057875 0.070982 0.036012 25.00157 5.48687 9.12803 -0.057875 -0.070982 0.036012 13.14019 5.48687 0.10245 0.057875 -0.070982 -0.036012 0.69313 0.00000 2.22028 0.271200 0.000000 -0.035232 17.95308 0.00000 7.11216 -0.271200 0.000000 0.035232 9.67588 0.00000 6.72541 0.015218 0.000000 0.116157 8.97034 0.00000 2.60703 -0.015218 0.000000 -0.116157 3.54557 2.84840 6.12688 -0.058405 0.148345 -0.079749 15.10064 2.84840 3.20556 0.058405 0.148345 0.079749 24.84841 5.31077 3.15458 0.058405 -0.148345 0.079749 13.29334 5.31077 6.07590 -0.058405 -0.148345 -0.079749 19.87575 5.87431 1.47125 -0.201741 -0.089867 -0.030482 18.26601 5.87431 7.75922 0.201741 -0.089867 0.030482 8.51823 2.28486 7.81020 0.201741 0.089867 0.030482 10.12798 2.28486 1.52224 -0.201741 0.089867 -0.030482 19.29956 2.21036 6.21573 0.116307 0.010060 -0.051576 18.84219 2.21036 3.01474 -0.116307 0.010060 0.051576 9.09442 5.94881 3.06572 -0.116307 -0.010060 0.051576 9.55179 5.94881 6.26671 0.116307 -0.010060 -0.051576 3.53686 3.01785 3.20686 -0.034597 0.026748 -0.006261 15.10936 3.01785 6.12557 0.034597 0.026748 0.006261 24.85713 5.14132 6.07459 0.034597 -0.026748 0.006261 13.28463 5.14132 3.15588 -0.034597 -0.026748 -0.006261 11.98948 0.00000 7.88486 -0.035201 0.000000 -0.005356 6.65674 0.00000 1.44758 0.035201 0.000000 0.005356 1.69120 0.00000 2.24072 -0.153462 0.000000 -0.095502 16.95501 0.00000 7.09172 0.153462 0.000000 0.095502 0.45327 0.00000 3.17153 0.053924 0.000000 -0.070350 18.19295 0.00000 6.16090 -0.053924 0.000000 0.070350 10.59852 0.00000 7.14036 0.011416 0.000000 -0.125275 8.04770 0.00000 2.19208 -0.011416 0.000000 0.125275 9.07133 0.00000 7.49151 0.095741 0.000000 -0.077497 9.57488 0.00000 1.84092 -0.095741 0.000000 0.077497 4.19262 2.50801 6.81229 0.061644 -0.094729 0.065230 14.45359 2.50801 2.52014 -0.061644 -0.094729 -0.065230 24.20136 5.65116 2.46916 -0.061644 0.094729 -0.065230 13.94039 5.65116 6.76131 0.061644 0.094729 0.065230 2.98952 2.08057 5.86505 0.012953 -0.076766 0.003612 15.65670 2.08057 3.46739 -0.012953 -0.076766 -0.003612 25.40447 6.07860 3.41641 -0.012953 0.076766 -0.003612 12.73729 6.07860 5.81407 0.012953 0.076766 0.003612 20.84575 5.95556 1.29621 0.168657 0.005316 0.004566 17.29600 5.95556 7.93426 -0.168657 0.005316 -0.004566 7.54823 2.20361 7.98524 -0.168657 -0.005316 -0.004566 11.09798 2.20361 1.34719 0.168657 -0.005316 0.004566 19.70149 6.42391 2.26357 0.080970 0.034205 0.033999 18.44026 6.42391 6.96691 -0.080970 0.034205 -0.033999 8.69249 1.73526 7.01789 -0.080970 -0.034205 -0.033999 9.95372 1.73526 2.31455 0.080970 -0.034205 0.033999 20.16252 1.80848 5.97732 -0.073455 0.009564 -0.023390 17.97924 1.80848 3.25315 0.073455 0.009564 0.023390 8.23146 6.35069 3.30413 0.073455 -0.009564 0.023390 10.41475 6.35069 6.02830 -0.073455 -0.009564 -0.023390 18.91783 1.61680 6.90072 0.053816 0.008578 -0.080132 19.22392 1.61680 2.32975 -0.053816 0.008578 0.080132 9.47615 6.54237 2.38073 -0.053816 -0.008578 0.080132 9.17006 6.54237 6.95170 0.053816 -0.008578 -0.080132 3.67370 2.04145 3.13539 -0.067962 0.072303 -0.049974 14.97251 2.04145 6.19705 0.067962 0.072303 0.049974 24.72028 6.11772 6.14607 0.067962 -0.072303 0.049974 13.42147 6.11772 3.08441 -0.067962 -0.072303 -0.049974 22.18728 3.20188 2.61901 0.064296 -0.050429 0.011990 15.95447 3.20188 6.61147 -0.064296 -0.050429 -0.011990 6.20670 4.95729 6.66245 -0.064296 0.050429 -0.011990 12.43951 4.95729 2.66999 0.064296 0.050429 0.011990 12.91893 0.00000 7.53456 0.001537 0.000000 0.072765 5.72728 0.00000 1.79788 -0.001537 0.000000 -0.072765 12.00974 0.00000 8.86620 0.036625 0.000000 -0.000572 6.63647 0.00000 0.46624 -0.036625 0.000000 0.000572 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2785072821 eV energy without entropy= -688.2785072821 energy(sigma->0) = -688.27850728 d Force = 0.2900006E-02[ 0.206E-03, 0.559E-02] d Energy = 0.2280335E-02 0.620E-03 d Force = 0.2425031E+01[ 0.247E+01, 0.238E+01] d Ewald = 0.4799048E+01-0.237E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2167999E-02 (-0.5578870E+00) number of electron 560.0000036 magnetization augmentation part 35.1722870 magnetization free energy = -0.675914540274E+03 energy without entropy= -0.675914540274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1114897E-01 (-0.1301644E-01) number of electron 560.0000036 magnetization augmentation part 35.1732340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 0.9080 free energy = -0.675925689244E+03 energy without entropy= -0.675925689244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.8286301E-03 (-0.2761188E-03) number of electron 560.0000036 magnetization augmentation part 35.1730741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4396 1.0636 1.8155 free energy = -0.675924860613E+03 energy without entropy= -0.675924860613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1320399E-03 (-0.2112283E-03) number of electron 560.0000036 magnetization augmentation part 35.1730865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4356 2.2860 1.0104 1.0104 free energy = -0.675924728574E+03 energy without entropy= -0.675924728574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6852832E-05 (-0.3422617E-04) number of electron 560.0000036 magnetization augmentation part 35.1731685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3896 2.5418 0.8320 1.0922 1.0922 free energy = -0.675924735426E+03 energy without entropy= -0.675924735426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4276582E-05 (-0.8277965E-05) number of electron 560.0000036 magnetization augmentation part 35.1731685 magnetization free energy = -0.675924739703E+03 energy without entropy= -0.675924739703E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2575 2 -35.2575 3 -35.0297 4 -35.0297 5 -34.8897 6 -34.8897 7 -34.8897 8 -34.8897 9 -39.0132 10 -39.5609 11 -38.8460 12 -38.8460 13 -38.7201 14 -38.7201 15 -38.7201 16 -38.7201 17 -94.8937 18 -94.8937 19 -94.8937 20 -94.8937 21 -94.7654 22 -94.7654 23 -94.7654 24 -94.7654 25 -93.8715 26 -93.8715 27 -93.5027 28 -93.5027 29 -93.2032 30 -93.2032 31 -93.2032 32 -93.2032 33 -74.3085 34 -74.3085 35 -74.3085 36 -74.3085 37 -74.3569 38 -74.3569 39 -74.3569 40 -74.3569 41 -74.4051 42 -74.4051 43 -74.4051 44 -74.4051 45 -74.5303 46 -74.5303 47 -74.5303 48 -74.5303 49 -74.4832 50 -74.4832 51 -74.4832 52 -74.4832 53 -74.4386 54 -74.4386 55 -74.4386 56 -74.4386 57 -74.5026 58 -74.5026 59 -74.5026 60 -74.5026 61 -74.0923 62 -74.0923 63 -74.0923 64 -74.0923 65 -75.7695 66 -75.7695 67 -75.2160 68 -75.2160 69 -75.1229 70 -75.1229 71 -75.1229 72 -75.1229 73 -74.6451 74 -74.6451 75 -74.6451 76 -74.6451 77 -74.9820 78 -74.9820 79 -74.9820 80 -74.9820 81 -74.9471 82 -74.9471 83 -74.9471 84 -74.9471 85 -75.1467 86 -75.1467 87 -38.9015 88 -38.9015 89 -39.5120 90 -39.5120 91 -38.0508 92 -38.0508 93 -39.3394 94 -39.3394 95 -38.2438 96 -38.2438 97 -38.2438 98 -38.2438 99 -38.7836 100 -38.7836 101 -38.7836 102 -38.7836 103 -37.9654 104 -37.9653 105 -37.9654 106 -37.9653 107 -38.4946 108 -38.4946 109 -38.4946 110 -38.4946 111 -38.6466 112 -38.6467 113 -38.6466 114 -38.6467 115 -38.6444 116 -38.6444 117 -38.6444 118 -38.6444 119 -38.5096 120 -38.5096 121 -38.5096 122 -38.5096 123 -38.1654 124 -38.1654 125 -38.1654 126 -38.1654 127 -38.5998 128 -38.5998 129 -38.7685 130 -38.7685 E-fermi : -0.1542 XC(G=0): -8.6231 alpha+bet : -7.8545 Fermi energy: -0.1542183838 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9822 2.00000 2 -27.9822 2.00000 3 -27.7687 2.00000 4 -27.7686 2.00000 5 -27.6258 2.00000 6 -27.6258 2.00000 7 -27.6187 2.00000 8 -27.6187 2.00000 9 -23.3580 2.00000 10 -23.3473 2.00000 11 -23.2920 2.00000 12 -23.2884 2.00000 13 -23.2156 2.00000 14 -23.2082 2.00000 15 -23.1524 2.00000 16 -23.1464 2.00000 17 -20.4891 2.00000 18 -20.4801 2.00000 19 -20.1550 2.00000 20 -20.1392 2.00000 21 -19.8352 2.00000 22 -19.8314 2.00000 23 -19.7601 2.00000 24 -19.7547 2.00000 25 -19.7304 2.00000 26 -19.7262 2.00000 27 -19.6654 2.00000 28 -19.6542 2.00000 29 -19.6423 2.00000 30 -19.6352 2.00000 31 -19.6201 2.00000 32 -19.5902 2.00000 33 -19.5791 2.00000 34 -19.5672 2.00000 35 -19.4505 2.00000 36 -19.4378 2.00000 37 -19.3171 2.00000 38 -19.3148 2.00000 39 -19.1881 2.00000 40 -19.1560 2.00000 41 -19.1236 2.00000 42 -19.1157 2.00000 43 -19.1047 2.00000 44 -19.0917 2.00000 45 -19.0669 2.00000 46 -19.0613 2.00000 47 -19.0585 2.00000 48 -19.0361 2.00000 49 -19.0290 2.00000 50 -19.0219 2.00000 51 -19.0186 2.00000 52 -18.9968 2.00000 53 -18.9807 2.00000 54 -18.9720 2.00000 55 -18.9554 2.00000 56 -18.9428 2.00000 57 -18.9212 2.00000 58 -18.9188 2.00000 59 -18.8947 2.00000 60 -18.8724 2.00000 61 -18.8357 2.00000 62 -18.8160 2.00000 63 -13.5294 2.00000 64 -13.5283 2.00000 65 -13.0549 2.00000 66 -13.0547 2.00000 67 -12.9560 2.00000 68 -12.9538 2.00000 69 -12.8248 2.00000 70 -12.8239 2.00000 71 -11.5039 2.00000 72 -11.5038 2.00000 73 -11.4857 2.00000 74 -11.4832 2.00000 75 -11.4567 2.00000 76 -11.4566 2.00000 77 -11.3051 2.00000 78 -11.3030 2.00000 79 -11.2754 2.00000 80 -11.2717 2.00000 81 -11.2663 2.00000 82 -11.2644 2.00000 83 -11.2206 2.00000 84 -11.2150 2.00000 85 -11.1759 2.00000 86 -11.1720 2.00000 87 -11.1402 2.00000 88 -11.1382 2.00000 89 -11.1249 2.00000 90 -11.1234 2.00000 91 -11.1224 2.00000 92 -11.1183 2.00000 93 -11.1058 2.00000 94 -11.1058 2.00000 95 -9.4723 2.00000 96 -9.2802 2.00000 97 -9.2314 2.00000 98 -9.1673 2.00000 99 -9.0377 2.00000 100 -8.8674 2.00000 101 -8.8439 2.00000 102 -8.7142 2.00000 103 -8.2677 2.00000 104 -8.2462 2.00000 105 -8.0605 2.00000 106 -8.0370 2.00000 107 -7.8205 2.00000 108 -7.8065 2.00000 109 -7.7954 2.00000 110 -7.7531 2.00000 111 -7.6533 2.00000 112 -7.6526 2.00000 113 -7.6009 2.00000 114 -7.5676 2.00000 115 -7.5594 2.00000 116 -7.5226 2.00000 117 -7.5173 2.00000 118 -7.4607 2.00000 119 -7.3982 2.00000 120 -7.3960 2.00000 121 -7.3261 2.00000 122 -7.2827 2.00000 123 -7.2434 2.00000 124 -7.1201 2.00000 125 -7.0329 2.00000 126 -7.0056 2.00000 127 -6.9587 2.00000 128 -6.9123 2.00000 129 -6.8032 2.00000 130 -6.7331 2.00000 131 -6.6114 2.00000 132 -6.5933 2.00000 133 -6.5911 2.00000 134 -6.5645 2.00000 135 -6.5475 2.00000 136 -6.4575 2.00000 137 -6.4138 2.00000 138 -6.3495 2.00000 139 -6.2947 2.00000 140 -6.2548 2.00000 141 -6.2284 2.00000 142 -6.2086 2.00000 143 -6.1408 2.00000 144 -6.1304 2.00000 145 -6.0272 2.00000 146 -6.0054 2.00000 147 -5.8287 2.00000 148 -5.7770 2.00000 149 -5.4946 2.00000 150 -5.4866 2.00000 151 -5.3926 2.00000 152 -5.3095 2.00000 153 -5.2845 2.00000 154 -5.2776 2.00000 155 -4.9330 2.00000 156 -4.8642 2.00000 157 -4.8517 2.00000 158 -4.6628 2.00000 159 -4.6198 2.00000 160 -4.5834 2.00000 161 -4.5320 2.00000 162 -4.4321 2.00000 163 -4.4130 2.00000 164 -4.2630 2.00000 165 -4.2363 2.00000 166 -4.1950 2.00000 167 -4.0503 2.00000 168 -4.0358 2.00000 169 -3.8756 2.00000 170 -3.7186 2.00000 171 -3.6347 2.00000 172 -3.6249 2.00000 173 -3.5255 2.00000 174 -3.5167 2.00000 175 -3.5112 2.00000 176 -3.4953 2.00000 177 -3.4675 2.00000 178 -3.4131 2.00000 179 -3.4076 2.00000 180 -3.3897 2.00000 181 -3.3620 2.00000 182 -3.3205 2.00000 183 -3.2659 2.00000 184 -3.2510 2.00000 185 -3.2496 2.00000 186 -3.2128 2.00000 187 -3.1696 2.00000 188 -3.1261 2.00000 189 -3.0951 2.00000 190 -3.0600 2.00000 191 -3.0296 2.00000 192 -3.0168 2.00000 193 -3.0153 2.00000 194 -2.9884 2.00000 195 -2.9616 2.00000 196 -2.9198 2.00000 197 -2.8982 2.00000 198 -2.8328 2.00000 199 -2.8139 2.00000 200 -2.7896 2.00000 201 -2.7702 2.00000 202 -2.6847 2.00000 203 -2.6308 2.00000 204 -2.6307 2.00000 205 -2.6114 2.00000 206 -2.5819 2.00000 207 -2.5700 2.00000 208 -2.5008 2.00000 209 -2.4713 2.00000 210 -2.4291 2.00000 211 -2.4005 2.00000 212 -2.3353 2.00000 213 -2.3253 2.00000 214 -2.3025 2.00000 215 -2.2928 2.00000 216 -2.2768 2.00000 217 -2.2466 2.00000 218 -2.1824 2.00000 219 -2.0542 2.00000 220 -2.0452 2.00000 221 -2.0322 2.00000 222 -1.9571 2.00000 223 -1.8951 2.00000 224 -1.8331 2.00000 225 -1.8007 2.00000 226 -1.7905 2.00000 227 -1.7541 2.00000 228 -1.7349 2.00000 229 -1.6986 2.00000 230 -1.6610 2.00000 231 -1.6499 2.00000 232 -1.6240 2.00000 233 -1.5999 2.00000 234 -1.5961 2.00000 235 -1.5801 2.00000 236 -1.5117 2.00000 237 -1.5065 2.00000 238 -1.4129 2.00000 239 -1.3938 2.00000 240 -1.3607 2.00000 241 -1.3582 2.00000 242 -1.3304 2.00000 243 -1.2559 2.00000 244 -1.2456 2.00000 245 -1.2010 2.00000 246 -1.1397 2.00000 247 -1.1365 2.00000 248 -1.1269 2.00000 249 -1.0821 2.00000 250 -1.0768 2.00000 251 -1.0366 2.00000 252 -1.0081 2.00000 253 -1.0061 2.00000 254 -1.0054 2.00000 255 -0.9941 2.00000 256 -0.9606 2.00000 257 -0.9340 2.00000 258 -0.9269 2.00000 259 -0.9121 2.00000 260 -0.9058 2.00000 261 -0.8997 2.00000 262 -0.8793 2.00000 263 -0.8770 2.00000 264 -0.8533 2.00000 265 -0.8360 2.00000 266 -0.8105 2.00000 267 -0.7894 2.00000 268 -0.7831 2.00000 269 -0.7479 2.00000 270 -0.7448 2.00000 271 -0.7392 2.00000 272 -0.7349 2.00000 273 -0.7016 2.00000 274 -0.6796 2.00000 275 -0.6258 2.00000 276 -0.5911 2.00000 277 -0.5893 2.00000 278 -0.5881 2.00000 279 -0.4840 2.00000 280 -0.4622 2.00000 281 4.5505 0.00000 282 5.5581 0.00000 283 5.7994 0.00000 284 6.1983 0.00000 285 6.3288 0.00000 286 6.4885 0.00000 287 6.5526 0.00000 288 6.6251 0.00000 289 6.6868 0.00000 290 6.7499 0.00000 291 7.0226 0.00000 292 7.0311 0.00000 293 7.0405 0.00000 294 7.1576 0.00000 295 7.2423 0.00000 296 7.3011 0.00000 297 7.3851 0.00000 298 7.3898 0.00000 299 7.5004 0.00000 300 7.5637 0.00000 301 7.6445 0.00000 302 7.6793 0.00000 303 7.6908 0.00000 304 7.7468 0.00000 305 7.7526 0.00000 306 7.8259 0.00000 307 7.8856 0.00000 308 7.9104 0.00000 309 7.9272 0.00000 310 7.9611 0.00000 311 7.9779 0.00000 312 8.0604 0.00000 313 8.0788 0.00000 314 8.1068 0.00000 315 8.1712 0.00000 316 8.1830 0.00000 317 8.1957 0.00000 318 8.2018 0.00000 319 8.2056 0.00000 320 8.2320 0.00000 321 8.2592 0.00000 322 8.2635 0.00000 323 8.3765 0.00000 324 8.4159 0.00000 325 8.4177 0.00000 326 8.4602 0.00000 327 8.4884 0.00000 328 8.4910 0.00000 329 8.5115 0.00000 330 8.6475 0.00000 331 8.6972 0.00000 332 8.7193 0.00000 333 8.7252 0.00000 334 8.7400 0.00000 335 8.7967 0.00000 336 8.8005 0.00000 337 8.8237 0.00000 338 8.8269 0.00000 339 8.8446 0.00000 340 8.8811 0.00000 341 8.9277 0.00000 342 8.9770 0.00000 343 8.9775 0.00000 344 8.9875 0.00000 345 9.0507 0.00000 346 9.0730 0.00000 347 9.0776 0.00000 348 9.0865 0.00000 349 9.1324 0.00000 350 9.1709 0.00000 351 9.2018 0.00000 352 9.2482 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9822 2.00000 2 -27.9822 2.00000 3 -27.7686 2.00000 4 -27.7686 2.00000 5 -27.6258 2.00000 6 -27.6258 2.00000 7 -27.6187 2.00000 8 -27.6187 2.00000 9 -23.3571 2.00000 10 -23.3482 2.00000 11 -23.2929 2.00000 12 -23.2875 2.00000 13 -23.2161 2.00000 14 -23.2077 2.00000 15 -23.1517 2.00000 16 -23.1470 2.00000 17 -20.4891 2.00000 18 -20.4802 2.00000 19 -20.1550 2.00000 20 -20.1393 2.00000 21 -19.8336 2.00000 22 -19.8332 2.00000 23 -19.7576 2.00000 24 -19.7559 2.00000 25 -19.7299 2.00000 26 -19.7291 2.00000 27 -19.6576 2.00000 28 -19.6499 2.00000 29 -19.6493 2.00000 30 -19.6366 2.00000 31 -19.6173 2.00000 32 -19.6063 2.00000 33 -19.5715 2.00000 34 -19.5648 2.00000 35 -19.4485 2.00000 36 -19.4386 2.00000 37 -19.3167 2.00000 38 -19.3144 2.00000 39 -19.1872 2.00000 40 -19.1627 2.00000 41 -19.1281 2.00000 42 -19.1099 2.00000 43 -19.1062 2.00000 44 -19.0882 2.00000 45 -19.0638 2.00000 46 -19.0598 2.00000 47 -19.0540 2.00000 48 -19.0467 2.00000 49 -19.0328 2.00000 50 -19.0181 2.00000 51 -19.0120 2.00000 52 -18.9980 2.00000 53 -18.9829 2.00000 54 -18.9702 2.00000 55 -18.9567 2.00000 56 -18.9451 2.00000 57 -18.9197 2.00000 58 -18.9191 2.00000 59 -18.8935 2.00000 60 -18.8729 2.00000 61 -18.8363 2.00000 62 -18.8157 2.00000 63 -13.5288 2.00000 64 -13.5288 2.00000 65 -13.0553 2.00000 66 -13.0543 2.00000 67 -12.9554 2.00000 68 -12.9544 2.00000 69 -12.8247 2.00000 70 -12.8237 2.00000 71 -11.5042 2.00000 72 -11.5037 2.00000 73 -11.4849 2.00000 74 -11.4840 2.00000 75 -11.4567 2.00000 76 -11.4566 2.00000 77 -11.3041 2.00000 78 -11.3039 2.00000 79 -11.2749 2.00000 80 -11.2742 2.00000 81 -11.2651 2.00000 82 -11.2645 2.00000 83 -11.2179 2.00000 84 -11.2178 2.00000 85 -11.1739 2.00000 86 -11.1737 2.00000 87 -11.1393 2.00000 88 -11.1392 2.00000 89 -11.1250 2.00000 90 -11.1243 2.00000 91 -11.1202 2.00000 92 -11.1199 2.00000 93 -11.1058 2.00000 94 -11.1058 2.00000 95 -9.4298 2.00000 96 -9.3790 2.00000 97 -9.1908 2.00000 98 -9.1238 2.00000 99 -9.0193 2.00000 100 -8.9487 2.00000 101 -8.7897 2.00000 102 -8.7379 2.00000 103 -8.2677 2.00000 104 -8.2472 2.00000 105 -8.0588 2.00000 106 -8.0346 2.00000 107 -7.8153 2.00000 108 -7.8062 2.00000 109 -7.7948 2.00000 110 -7.7607 2.00000 111 -7.6546 2.00000 112 -7.6488 2.00000 113 -7.5877 2.00000 114 -7.5859 2.00000 115 -7.5332 2.00000 116 -7.5263 2.00000 117 -7.4880 2.00000 118 -7.4817 2.00000 119 -7.4113 2.00000 120 -7.3903 2.00000 121 -7.3287 2.00000 122 -7.2624 2.00000 123 -7.2330 2.00000 124 -7.1317 2.00000 125 -7.1135 2.00000 126 -7.0014 2.00000 127 -6.9734 2.00000 128 -6.9260 2.00000 129 -6.7095 2.00000 130 -6.6955 2.00000 131 -6.6760 2.00000 132 -6.6244 2.00000 133 -6.5617 2.00000 134 -6.5547 2.00000 135 -6.4990 2.00000 136 -6.4764 2.00000 137 -6.4169 2.00000 138 -6.4034 2.00000 139 -6.2675 2.00000 140 -6.2574 2.00000 141 -6.2349 2.00000 142 -6.2131 2.00000 143 -6.1334 2.00000 144 -6.1321 2.00000 145 -6.0322 2.00000 146 -5.9964 2.00000 147 -5.8201 2.00000 148 -5.7872 2.00000 149 -5.4857 2.00000 150 -5.4849 2.00000 151 -5.3927 2.00000 152 -5.3058 2.00000 153 -5.2962 2.00000 154 -5.2872 2.00000 155 -4.8979 2.00000 156 -4.8892 2.00000 157 -4.7954 2.00000 158 -4.7311 2.00000 159 -4.6329 2.00000 160 -4.5503 2.00000 161 -4.5139 2.00000 162 -4.4440 2.00000 163 -4.4235 2.00000 164 -4.2726 2.00000 165 -4.2240 2.00000 166 -4.2078 2.00000 167 -4.0565 2.00000 168 -4.0292 2.00000 169 -3.8829 2.00000 170 -3.7230 2.00000 171 -3.6127 2.00000 172 -3.6088 2.00000 173 -3.5660 2.00000 174 -3.5287 2.00000 175 -3.4952 2.00000 176 -3.4914 2.00000 177 -3.4501 2.00000 178 -3.4436 2.00000 179 -3.4207 2.00000 180 -3.4164 2.00000 181 -3.3360 2.00000 182 -3.3179 2.00000 183 -3.2760 2.00000 184 -3.2297 2.00000 185 -3.1977 2.00000 186 -3.1932 2.00000 187 -3.1610 2.00000 188 -3.1452 2.00000 189 -3.1108 2.00000 190 -3.0867 2.00000 191 -3.0493 2.00000 192 -3.0189 2.00000 193 -2.9991 2.00000 194 -2.9576 2.00000 195 -2.9500 2.00000 196 -2.9293 2.00000 197 -2.9139 2.00000 198 -2.9053 2.00000 199 -2.8238 2.00000 200 -2.7836 2.00000 201 -2.7020 2.00000 202 -2.6863 2.00000 203 -2.6307 2.00000 204 -2.6256 2.00000 205 -2.6126 2.00000 206 -2.6041 2.00000 207 -2.5216 2.00000 208 -2.5059 2.00000 209 -2.4707 2.00000 210 -2.4334 2.00000 211 -2.3623 2.00000 212 -2.3582 2.00000 213 -2.3364 2.00000 214 -2.2965 2.00000 215 -2.2733 2.00000 216 -2.2669 2.00000 217 -2.2613 2.00000 218 -2.2116 2.00000 219 -2.0625 2.00000 220 -2.0375 2.00000 221 -2.0163 2.00000 222 -2.0026 2.00000 223 -1.8646 2.00000 224 -1.8221 2.00000 225 -1.8156 2.00000 226 -1.7723 2.00000 227 -1.7678 2.00000 228 -1.6972 2.00000 229 -1.6881 2.00000 230 -1.6612 2.00000 231 -1.6608 2.00000 232 -1.6606 2.00000 233 -1.6103 2.00000 234 -1.5993 2.00000 235 -1.5453 2.00000 236 -1.5367 2.00000 237 -1.5078 2.00000 238 -1.4199 2.00000 239 -1.3968 2.00000 240 -1.3706 2.00000 241 -1.3357 2.00000 242 -1.3268 2.00000 243 -1.2658 2.00000 244 -1.2578 2.00000 245 -1.2192 2.00000 246 -1.1480 2.00000 247 -1.1240 2.00000 248 -1.1067 2.00000 249 -1.0792 2.00000 250 -1.0521 2.00000 251 -1.0470 2.00000 252 -1.0258 2.00000 253 -1.0072 2.00000 254 -1.0055 2.00000 255 -0.9794 2.00000 256 -0.9660 2.00000 257 -0.9539 2.00000 258 -0.9283 2.00000 259 -0.9036 2.00000 260 -0.9003 2.00000 261 -0.8946 2.00000 262 -0.8867 2.00000 263 -0.8643 2.00000 264 -0.8409 2.00000 265 -0.8129 2.00000 266 -0.8048 2.00000 267 -0.8003 2.00000 268 -0.7922 2.00000 269 -0.7746 2.00000 270 -0.7465 2.00000 271 -0.7356 2.00000 272 -0.7208 2.00000 273 -0.7088 2.00000 274 -0.6987 2.00000 275 -0.6457 2.00000 276 -0.5979 2.00000 277 -0.5874 2.00000 278 -0.5511 2.00000 279 -0.4876 2.00000 280 -0.4729 2.00000 281 4.8739 0.00000 282 5.0512 0.00000 283 5.9281 0.00000 284 6.0795 0.00000 285 6.3495 0.00000 286 6.4026 0.00000 287 6.5160 0.00000 288 6.6685 0.00000 289 6.7421 0.00000 290 6.9287 0.00000 291 6.9552 0.00000 292 7.0862 0.00000 293 7.1860 0.00000 294 7.1965 0.00000 295 7.2923 0.00000 296 7.3303 0.00000 297 7.3573 0.00000 298 7.4573 0.00000 299 7.5125 0.00000 300 7.5392 0.00000 301 7.5930 0.00000 302 7.6302 0.00000 303 7.6763 0.00000 304 7.7160 0.00000 305 7.7459 0.00000 306 7.7827 0.00000 307 7.8374 0.00000 308 7.9048 0.00000 309 7.9619 0.00000 310 7.9737 0.00000 311 7.9795 0.00000 312 8.0246 0.00000 313 8.0489 0.00000 314 8.0949 0.00000 315 8.1312 0.00000 316 8.1495 0.00000 317 8.1713 0.00000 318 8.1986 0.00000 319 8.2023 0.00000 320 8.2438 0.00000 321 8.2791 0.00000 322 8.2923 0.00000 323 8.4070 0.00000 324 8.4301 0.00000 325 8.4690 0.00000 326 8.4815 0.00000 327 8.5056 0.00000 328 8.5061 0.00000 329 8.5544 0.00000 330 8.5948 0.00000 331 8.6156 0.00000 332 8.6555 0.00000 333 8.7012 0.00000 334 8.7328 0.00000 335 8.7453 0.00000 336 8.8001 0.00000 337 8.8041 0.00000 338 8.8352 0.00000 339 8.8685 0.00000 340 8.8761 0.00000 341 8.9347 0.00000 342 8.9475 0.00000 343 8.9527 0.00000 344 9.0090 0.00000 345 9.0761 0.00000 346 9.0906 0.00000 347 9.1191 0.00000 348 9.1435 0.00000 349 9.1782 0.00000 350 9.1938 0.00000 351 9.1981 0.00000 352 9.2125 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9822 2.00000 2 -27.9822 2.00000 3 -27.7686 2.00000 4 -27.7686 2.00000 5 -27.6258 2.00000 6 -27.6258 2.00000 7 -27.6187 2.00000 8 -27.6187 2.00000 9 -23.3562 2.00000 10 -23.3491 2.00000 11 -23.2940 2.00000 12 -23.2865 2.00000 13 -23.2168 2.00000 14 -23.2071 2.00000 15 -23.1511 2.00000 16 -23.1476 2.00000 17 -20.4891 2.00000 18 -20.4802 2.00000 19 -20.1549 2.00000 20 -20.1392 2.00000 21 -19.8336 2.00000 22 -19.8336 2.00000 23 -19.7568 2.00000 24 -19.7550 2.00000 25 -19.7336 2.00000 26 -19.7275 2.00000 27 -19.6629 2.00000 28 -19.6555 2.00000 29 -19.6361 2.00000 30 -19.6328 2.00000 31 -19.6205 2.00000 32 -19.6095 2.00000 33 -19.5760 2.00000 34 -19.5593 2.00000 35 -19.4486 2.00000 36 -19.4393 2.00000 37 -19.3178 2.00000 38 -19.3131 2.00000 39 -19.1858 2.00000 40 -19.1671 2.00000 41 -19.1345 2.00000 42 -19.1072 2.00000 43 -19.0998 2.00000 44 -19.0778 2.00000 45 -19.0729 2.00000 46 -19.0622 2.00000 47 -19.0618 2.00000 48 -19.0375 2.00000 49 -19.0303 2.00000 50 -19.0198 2.00000 51 -19.0098 2.00000 52 -18.9965 2.00000 53 -18.9931 2.00000 54 -18.9671 2.00000 55 -18.9541 2.00000 56 -18.9452 2.00000 57 -18.9205 2.00000 58 -18.9196 2.00000 59 -18.8925 2.00000 60 -18.8736 2.00000 61 -18.8371 2.00000 62 -18.8153 2.00000 63 -13.5293 2.00000 64 -13.5283 2.00000 65 -13.0556 2.00000 66 -13.0540 2.00000 67 -12.9551 2.00000 68 -12.9547 2.00000 69 -12.8255 2.00000 70 -12.8228 2.00000 71 -11.5045 2.00000 72 -11.5035 2.00000 73 -11.4847 2.00000 74 -11.4841 2.00000 75 -11.4567 2.00000 76 -11.4566 2.00000 77 -11.3049 2.00000 78 -11.3031 2.00000 79 -11.2746 2.00000 80 -11.2732 2.00000 81 -11.2658 2.00000 82 -11.2656 2.00000 83 -11.2209 2.00000 84 -11.2144 2.00000 85 -11.1754 2.00000 86 -11.1734 2.00000 87 -11.1405 2.00000 88 -11.1377 2.00000 89 -11.1247 2.00000 90 -11.1238 2.00000 91 -11.1230 2.00000 92 -11.1177 2.00000 93 -11.1061 2.00000 94 -11.1058 2.00000 95 -9.4754 2.00000 96 -9.2645 2.00000 97 -9.2073 2.00000 98 -9.1313 2.00000 99 -9.0731 2.00000 100 -8.9212 2.00000 101 -8.8984 2.00000 102 -8.6381 2.00000 103 -8.2675 2.00000 104 -8.2515 2.00000 105 -8.0611 2.00000 106 -8.0337 2.00000 107 -7.8122 2.00000 108 -7.8069 2.00000 109 -7.7916 2.00000 110 -7.7750 2.00000 111 -7.6596 2.00000 112 -7.6143 2.00000 113 -7.6067 2.00000 114 -7.5791 2.00000 115 -7.5373 2.00000 116 -7.5057 2.00000 117 -7.5005 2.00000 118 -7.4895 2.00000 119 -7.4003 2.00000 120 -7.3931 2.00000 121 -7.3354 2.00000 122 -7.2828 2.00000 123 -7.2663 2.00000 124 -7.1258 2.00000 125 -7.0860 2.00000 126 -6.9828 2.00000 127 -6.9823 2.00000 128 -6.8763 2.00000 129 -6.8019 2.00000 130 -6.7495 2.00000 131 -6.5978 2.00000 132 -6.5859 2.00000 133 -6.5761 2.00000 134 -6.5141 2.00000 135 -6.5045 2.00000 136 -6.4829 2.00000 137 -6.4468 2.00000 138 -6.4186 2.00000 139 -6.2808 2.00000 140 -6.2385 2.00000 141 -6.2332 2.00000 142 -6.2036 2.00000 143 -6.1468 2.00000 144 -6.1250 2.00000 145 -6.0427 2.00000 146 -5.9825 2.00000 147 -5.8124 2.00000 148 -5.7984 2.00000 149 -5.4844 2.00000 150 -5.4737 2.00000 151 -5.3946 2.00000 152 -5.3515 2.00000 153 -5.3053 2.00000 154 -5.2380 2.00000 155 -4.9196 2.00000 156 -4.8688 2.00000 157 -4.7712 2.00000 158 -4.7110 2.00000 159 -4.6911 2.00000 160 -4.5236 2.00000 161 -4.5133 2.00000 162 -4.4930 2.00000 163 -4.3832 2.00000 164 -4.2869 2.00000 165 -4.2292 2.00000 166 -4.2146 2.00000 167 -4.0412 2.00000 168 -4.0312 2.00000 169 -3.8863 2.00000 170 -3.7007 2.00000 171 -3.6376 2.00000 172 -3.6197 2.00000 173 -3.5489 2.00000 174 -3.5456 2.00000 175 -3.5131 2.00000 176 -3.4820 2.00000 177 -3.4464 2.00000 178 -3.4342 2.00000 179 -3.4326 2.00000 180 -3.4057 2.00000 181 -3.3366 2.00000 182 -3.3155 2.00000 183 -3.2712 2.00000 184 -3.2568 2.00000 185 -3.2321 2.00000 186 -3.1889 2.00000 187 -3.1479 2.00000 188 -3.1313 2.00000 189 -3.0963 2.00000 190 -3.0811 2.00000 191 -3.0223 2.00000 192 -3.0195 2.00000 193 -2.9990 2.00000 194 -2.9681 2.00000 195 -2.9489 2.00000 196 -2.9341 2.00000 197 -2.9039 2.00000 198 -2.8946 2.00000 199 -2.8032 2.00000 200 -2.7798 2.00000 201 -2.6951 2.00000 202 -2.6497 2.00000 203 -2.6362 2.00000 204 -2.6246 2.00000 205 -2.6215 2.00000 206 -2.6013 2.00000 207 -2.5994 2.00000 208 -2.4801 2.00000 209 -2.4636 2.00000 210 -2.4360 2.00000 211 -2.4000 2.00000 212 -2.3480 2.00000 213 -2.3188 2.00000 214 -2.3090 2.00000 215 -2.2710 2.00000 216 -2.2488 2.00000 217 -2.2360 2.00000 218 -2.2330 2.00000 219 -2.0625 2.00000 220 -2.0600 2.00000 221 -2.0350 2.00000 222 -1.9360 2.00000 223 -1.9032 2.00000 224 -1.8499 2.00000 225 -1.8279 2.00000 226 -1.7659 2.00000 227 -1.7478 2.00000 228 -1.7337 2.00000 229 -1.6869 2.00000 230 -1.6696 2.00000 231 -1.6379 2.00000 232 -1.6358 2.00000 233 -1.5970 2.00000 234 -1.5883 2.00000 235 -1.5508 2.00000 236 -1.5428 2.00000 237 -1.5148 2.00000 238 -1.4104 2.00000 239 -1.4048 2.00000 240 -1.3578 2.00000 241 -1.3364 2.00000 242 -1.3310 2.00000 243 -1.3146 2.00000 244 -1.2524 2.00000 245 -1.2370 2.00000 246 -1.1491 2.00000 247 -1.1139 2.00000 248 -1.0861 2.00000 249 -1.0646 2.00000 250 -1.0584 2.00000 251 -1.0298 2.00000 252 -1.0272 2.00000 253 -1.0094 2.00000 254 -1.0024 2.00000 255 -0.9703 2.00000 256 -0.9613 2.00000 257 -0.9470 2.00000 258 -0.9234 2.00000 259 -0.9208 2.00000 260 -0.9041 2.00000 261 -0.8917 2.00000 262 -0.8889 2.00000 263 -0.8540 2.00000 264 -0.8286 2.00000 265 -0.8273 2.00000 266 -0.8092 2.00000 267 -0.8085 2.00000 268 -0.8064 2.00000 269 -0.7904 2.00000 270 -0.7481 2.00000 271 -0.7336 2.00000 272 -0.7130 2.00000 273 -0.7017 2.00000 274 -0.7000 2.00000 275 -0.6509 2.00000 276 -0.6109 2.00000 277 -0.5861 2.00000 278 -0.5498 2.00000 279 -0.4750 2.00000 280 -0.4721 2.00000 281 5.0386 0.00000 282 5.2773 0.00000 283 5.2944 0.00000 284 6.0682 0.00000 285 6.2957 0.00000 286 6.4464 0.00000 287 6.6533 0.00000 288 6.7419 0.00000 289 6.7510 0.00000 290 6.8516 0.00000 291 7.0749 0.00000 292 7.1134 0.00000 293 7.1801 0.00000 294 7.2475 0.00000 295 7.3199 0.00000 296 7.3696 0.00000 297 7.4556 0.00000 298 7.4739 0.00000 299 7.4779 0.00000 300 7.4823 0.00000 301 7.5470 0.00000 302 7.6723 0.00000 303 7.7022 0.00000 304 7.7527 0.00000 305 7.8094 0.00000 306 7.8101 0.00000 307 7.8110 0.00000 308 7.8606 0.00000 309 7.9081 0.00000 310 7.9400 0.00000 311 7.9456 0.00000 312 7.9939 0.00000 313 8.0273 0.00000 314 8.0647 0.00000 315 8.1198 0.00000 316 8.1699 0.00000 317 8.1838 0.00000 318 8.2219 0.00000 319 8.2244 0.00000 320 8.2601 0.00000 321 8.2997 0.00000 322 8.3444 0.00000 323 8.3544 0.00000 324 8.4136 0.00000 325 8.4483 0.00000 326 8.4838 0.00000 327 8.4842 0.00000 328 8.5066 0.00000 329 8.5723 0.00000 330 8.5876 0.00000 331 8.6135 0.00000 332 8.6518 0.00000 333 8.6856 0.00000 334 8.7136 0.00000 335 8.7241 0.00000 336 8.7406 0.00000 337 8.7957 0.00000 338 8.8099 0.00000 339 8.8159 0.00000 340 8.9255 0.00000 341 8.9335 0.00000 342 8.9488 0.00000 343 8.9578 0.00000 344 8.9901 0.00000 345 9.0671 0.00000 346 9.0681 0.00000 347 9.0809 0.00000 348 9.1030 0.00000 349 9.1628 0.00000 350 9.2043 0.00000 351 9.2467 0.00000 352 9.2596 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9822 2.00000 2 -27.9822 2.00000 3 -27.7687 2.00000 4 -27.7686 2.00000 5 -27.6258 2.00000 6 -27.6258 2.00000 7 -27.6187 2.00000 8 -27.6187 2.00000 9 -23.3574 2.00000 10 -23.3466 2.00000 11 -23.2917 2.00000 12 -23.2881 2.00000 13 -23.2161 2.00000 14 -23.2088 2.00000 15 -23.1526 2.00000 16 -23.1465 2.00000 17 -20.4860 2.00000 18 -20.4831 2.00000 19 -20.1507 2.00000 20 -20.1436 2.00000 21 -19.8372 2.00000 22 -19.8321 2.00000 23 -19.7754 2.00000 24 -19.7546 2.00000 25 -19.7378 2.00000 26 -19.7007 2.00000 27 -19.6590 2.00000 28 -19.6552 2.00000 29 -19.6486 2.00000 30 -19.6259 2.00000 31 -19.6129 2.00000 32 -19.6014 2.00000 33 -19.5725 2.00000 34 -19.5719 2.00000 35 -19.4779 2.00000 36 -19.4076 2.00000 37 -19.3362 2.00000 38 -19.2937 2.00000 39 -19.1858 2.00000 40 -19.1550 2.00000 41 -19.1237 2.00000 42 -19.1173 2.00000 43 -19.1022 2.00000 44 -19.0884 2.00000 45 -19.0619 2.00000 46 -19.0615 2.00000 47 -19.0607 2.00000 48 -19.0398 2.00000 49 -19.0343 2.00000 50 -19.0312 2.00000 51 -19.0192 2.00000 52 -18.9924 2.00000 53 -18.9825 2.00000 54 -18.9702 2.00000 55 -18.9556 2.00000 56 -18.9458 2.00000 57 -18.9239 2.00000 58 -18.9197 2.00000 59 -18.8947 2.00000 60 -18.8710 2.00000 61 -18.8351 2.00000 62 -18.8156 2.00000 63 -13.5323 2.00000 64 -13.5318 2.00000 65 -13.0488 2.00000 66 -13.0474 2.00000 67 -12.9567 2.00000 68 -12.9545 2.00000 69 -12.8254 2.00000 70 -12.8227 2.00000 71 -11.5054 2.00000 72 -11.5045 2.00000 73 -11.4856 2.00000 74 -11.4839 2.00000 75 -11.4623 2.00000 76 -11.4618 2.00000 77 -11.3010 2.00000 78 -11.2990 2.00000 79 -11.2765 2.00000 80 -11.2725 2.00000 81 -11.2663 2.00000 82 -11.2641 2.00000 83 -11.2222 2.00000 84 -11.2159 2.00000 85 -11.1757 2.00000 86 -11.1717 2.00000 87 -11.1403 2.00000 88 -11.1379 2.00000 89 -11.1251 2.00000 90 -11.1247 2.00000 91 -11.1213 2.00000 92 -11.1183 2.00000 93 -11.1057 2.00000 94 -11.1046 2.00000 95 -9.3635 2.00000 96 -9.2836 2.00000 97 -9.1543 2.00000 98 -9.1358 2.00000 99 -9.0169 2.00000 100 -8.9856 2.00000 101 -8.9306 2.00000 102 -8.8233 2.00000 103 -8.2617 2.00000 104 -8.2537 2.00000 105 -8.0528 2.00000 106 -8.0525 2.00000 107 -7.8066 2.00000 108 -7.8001 2.00000 109 -7.7981 2.00000 110 -7.7966 2.00000 111 -7.6660 2.00000 112 -7.6139 2.00000 113 -7.6000 2.00000 114 -7.5803 2.00000 115 -7.5236 2.00000 116 -7.5017 2.00000 117 -7.4915 2.00000 118 -7.4857 2.00000 119 -7.4588 2.00000 120 -7.3638 2.00000 121 -7.3429 2.00000 122 -7.2631 2.00000 123 -7.2315 2.00000 124 -7.1736 2.00000 125 -7.0666 2.00000 126 -6.9639 2.00000 127 -6.9109 2.00000 128 -6.8775 2.00000 129 -6.7618 2.00000 130 -6.7068 2.00000 131 -6.6511 2.00000 132 -6.5989 2.00000 133 -6.5516 2.00000 134 -6.5072 2.00000 135 -6.5070 2.00000 136 -6.4177 2.00000 137 -6.3951 2.00000 138 -6.3851 2.00000 139 -6.3204 2.00000 140 -6.3105 2.00000 141 -6.2997 2.00000 142 -6.1969 2.00000 143 -6.1825 2.00000 144 -6.1534 2.00000 145 -6.0093 2.00000 146 -6.0046 2.00000 147 -5.8231 2.00000 148 -5.7666 2.00000 149 -5.5038 2.00000 150 -5.4954 2.00000 151 -5.3915 2.00000 152 -5.3063 2.00000 153 -5.2589 2.00000 154 -5.2324 2.00000 155 -4.9584 2.00000 156 -4.8733 2.00000 157 -4.8245 2.00000 158 -4.6830 2.00000 159 -4.6350 2.00000 160 -4.6050 2.00000 161 -4.4870 2.00000 162 -4.4432 2.00000 163 -4.3848 2.00000 164 -4.3079 2.00000 165 -4.1979 2.00000 166 -4.1912 2.00000 167 -4.0572 2.00000 168 -4.0359 2.00000 169 -3.8394 2.00000 170 -3.8374 2.00000 171 -3.6476 2.00000 172 -3.5717 2.00000 173 -3.5705 2.00000 174 -3.5640 2.00000 175 -3.5009 2.00000 176 -3.4792 2.00000 177 -3.4540 2.00000 178 -3.4424 2.00000 179 -3.4244 2.00000 180 -3.3821 2.00000 181 -3.2460 2.00000 182 -3.2306 2.00000 183 -3.2300 2.00000 184 -3.2036 2.00000 185 -3.2033 2.00000 186 -3.1859 2.00000 187 -3.1476 2.00000 188 -3.1267 2.00000 189 -3.1011 2.00000 190 -3.0927 2.00000 191 -3.0713 2.00000 192 -3.0354 2.00000 193 -3.0055 2.00000 194 -2.9762 2.00000 195 -2.9400 2.00000 196 -2.9176 2.00000 197 -2.8725 2.00000 198 -2.8709 2.00000 199 -2.8636 2.00000 200 -2.8035 2.00000 201 -2.7250 2.00000 202 -2.6926 2.00000 203 -2.6841 2.00000 204 -2.6799 2.00000 205 -2.6334 2.00000 206 -2.6194 2.00000 207 -2.5957 2.00000 208 -2.5363 2.00000 209 -2.4668 2.00000 210 -2.4515 2.00000 211 -2.4142 2.00000 212 -2.3664 2.00000 213 -2.3398 2.00000 214 -2.2956 2.00000 215 -2.2636 2.00000 216 -2.2281 2.00000 217 -2.1997 2.00000 218 -2.1842 2.00000 219 -2.0697 2.00000 220 -2.0609 2.00000 221 -1.9488 2.00000 222 -1.9408 2.00000 223 -1.8410 2.00000 224 -1.8185 2.00000 225 -1.7981 2.00000 226 -1.7879 2.00000 227 -1.7434 2.00000 228 -1.6967 2.00000 229 -1.6926 2.00000 230 -1.6722 2.00000 231 -1.6520 2.00000 232 -1.6357 2.00000 233 -1.6272 2.00000 234 -1.6234 2.00000 235 -1.6015 2.00000 236 -1.5661 2.00000 237 -1.4970 2.00000 238 -1.4694 2.00000 239 -1.3775 2.00000 240 -1.3675 2.00000 241 -1.3519 2.00000 242 -1.3111 2.00000 243 -1.2475 2.00000 244 -1.2373 2.00000 245 -1.1666 2.00000 246 -1.1437 2.00000 247 -1.1372 2.00000 248 -1.1227 2.00000 249 -1.0802 2.00000 250 -1.0583 2.00000 251 -1.0464 2.00000 252 -1.0382 2.00000 253 -1.0204 2.00000 254 -1.0111 2.00000 255 -1.0045 2.00000 256 -0.9648 2.00000 257 -0.9587 2.00000 258 -0.9347 2.00000 259 -0.9200 2.00000 260 -0.9072 2.00000 261 -0.9043 2.00000 262 -0.8845 2.00000 263 -0.8773 2.00000 264 -0.8498 2.00000 265 -0.8232 2.00000 266 -0.8092 2.00000 267 -0.8023 2.00000 268 -0.7941 2.00000 269 -0.7798 2.00000 270 -0.7701 2.00000 271 -0.7524 2.00000 272 -0.7399 2.00000 273 -0.7220 2.00000 274 -0.6648 2.00000 275 -0.6201 2.00000 276 -0.5989 2.00000 277 -0.5833 2.00000 278 -0.5829 2.00000 279 -0.4842 2.00000 280 -0.4558 2.00000 281 5.1016 0.00000 282 5.2697 0.00000 283 5.9985 0.00000 284 6.0886 0.00000 285 6.0973 0.00000 286 6.1988 0.00000 287 6.6742 0.00000 288 6.6964 0.00000 289 6.7383 0.00000 290 6.8907 0.00000 291 6.9220 0.00000 292 7.0270 0.00000 293 7.0396 0.00000 294 7.0587 0.00000 295 7.2687 0.00000 296 7.3031 0.00000 297 7.3095 0.00000 298 7.4452 0.00000 299 7.4499 0.00000 300 7.5592 0.00000 301 7.5828 0.00000 302 7.6066 0.00000 303 7.6349 0.00000 304 7.7306 0.00000 305 7.7367 0.00000 306 7.7477 0.00000 307 7.8660 0.00000 308 7.9174 0.00000 309 7.9186 0.00000 310 7.9409 0.00000 311 8.0009 0.00000 312 8.0249 0.00000 313 8.0606 0.00000 314 8.0695 0.00000 315 8.0791 0.00000 316 8.1189 0.00000 317 8.1726 0.00000 318 8.2243 0.00000 319 8.2642 0.00000 320 8.2776 0.00000 321 8.3297 0.00000 322 8.3520 0.00000 323 8.4269 0.00000 324 8.4374 0.00000 325 8.5151 0.00000 326 8.5252 0.00000 327 8.5313 0.00000 328 8.5568 0.00000 329 8.5587 0.00000 330 8.6695 0.00000 331 8.6771 0.00000 332 8.7088 0.00000 333 8.7181 0.00000 334 8.7552 0.00000 335 8.8240 0.00000 336 8.8364 0.00000 337 8.8449 0.00000 338 8.8613 0.00000 339 8.9262 0.00000 340 8.9348 0.00000 341 8.9666 0.00000 342 8.9696 0.00000 343 8.9718 0.00000 344 9.0534 0.00000 345 9.0562 0.00000 346 9.1167 0.00000 347 9.1232 0.00000 348 9.1268 0.00000 349 9.1269 0.00000 350 9.1665 0.00000 351 9.2572 0.00000 352 9.2608 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9822 2.00000 2 -27.9822 2.00000 3 -27.7686 2.00000 4 -27.7686 2.00000 5 -27.6258 2.00000 6 -27.6258 2.00000 7 -27.6187 2.00000 8 -27.6187 2.00000 9 -23.3566 2.00000 10 -23.3476 2.00000 11 -23.2928 2.00000 12 -23.2872 2.00000 13 -23.2168 2.00000 14 -23.2082 2.00000 15 -23.1520 2.00000 16 -23.1473 2.00000 17 -20.4862 2.00000 18 -20.4833 2.00000 19 -20.1508 2.00000 20 -20.1438 2.00000 21 -19.8370 2.00000 22 -19.8348 2.00000 23 -19.7675 2.00000 24 -19.7554 2.00000 25 -19.7417 2.00000 26 -19.7000 2.00000 27 -19.6648 2.00000 28 -19.6526 2.00000 29 -19.6520 2.00000 30 -19.6209 2.00000 31 -19.6105 2.00000 32 -19.6064 2.00000 33 -19.5720 2.00000 34 -19.5719 2.00000 35 -19.4758 2.00000 36 -19.4092 2.00000 37 -19.3368 2.00000 38 -19.2913 2.00000 39 -19.1851 2.00000 40 -19.1620 2.00000 41 -19.1283 2.00000 42 -19.1113 2.00000 43 -19.1029 2.00000 44 -19.0835 2.00000 45 -19.0639 2.00000 46 -19.0620 2.00000 47 -19.0577 2.00000 48 -19.0417 2.00000 49 -19.0386 2.00000 50 -19.0289 2.00000 51 -19.0140 2.00000 52 -18.9927 2.00000 53 -18.9898 2.00000 54 -18.9650 2.00000 55 -18.9573 2.00000 56 -18.9451 2.00000 57 -18.9223 2.00000 58 -18.9218 2.00000 59 -18.8934 2.00000 60 -18.8727 2.00000 61 -18.8356 2.00000 62 -18.8153 2.00000 63 -13.5322 2.00000 64 -13.5320 2.00000 65 -13.0486 2.00000 66 -13.0476 2.00000 67 -12.9559 2.00000 68 -12.9553 2.00000 69 -12.8241 2.00000 70 -12.8238 2.00000 71 -11.5053 2.00000 72 -11.5049 2.00000 73 -11.4852 2.00000 74 -11.4843 2.00000 75 -11.4622 2.00000 76 -11.4619 2.00000 77 -11.3000 2.00000 78 -11.2999 2.00000 79 -11.2757 2.00000 80 -11.2748 2.00000 81 -11.2652 2.00000 82 -11.2645 2.00000 83 -11.2192 2.00000 84 -11.2191 2.00000 85 -11.1737 2.00000 86 -11.1735 2.00000 87 -11.1393 2.00000 88 -11.1391 2.00000 89 -11.1252 2.00000 90 -11.1249 2.00000 91 -11.1199 2.00000 92 -11.1197 2.00000 93 -11.1052 2.00000 94 -11.1050 2.00000 95 -9.3684 2.00000 96 -9.2692 2.00000 97 -9.1541 2.00000 98 -9.1316 2.00000 99 -9.0220 2.00000 100 -8.9911 2.00000 101 -8.9436 2.00000 102 -8.8133 2.00000 103 -8.2618 2.00000 104 -8.2543 2.00000 105 -8.0533 2.00000 106 -8.0504 2.00000 107 -7.8128 2.00000 108 -7.7997 2.00000 109 -7.7946 2.00000 110 -7.7874 2.00000 111 -7.6677 2.00000 112 -7.6456 2.00000 113 -7.5878 2.00000 114 -7.5524 2.00000 115 -7.5462 2.00000 116 -7.5228 2.00000 117 -7.4868 2.00000 118 -7.4680 2.00000 119 -7.4289 2.00000 120 -7.3872 2.00000 121 -7.3290 2.00000 122 -7.2613 2.00000 123 -7.2437 2.00000 124 -7.1547 2.00000 125 -7.1159 2.00000 126 -6.9559 2.00000 127 -6.9109 2.00000 128 -6.8754 2.00000 129 -6.7156 2.00000 130 -6.7054 2.00000 131 -6.6648 2.00000 132 -6.6347 2.00000 133 -6.5278 2.00000 134 -6.5206 2.00000 135 -6.5127 2.00000 136 -6.4321 2.00000 137 -6.3908 2.00000 138 -6.3580 2.00000 139 -6.3443 2.00000 140 -6.3117 2.00000 141 -6.2520 2.00000 142 -6.1961 2.00000 143 -6.1883 2.00000 144 -6.1809 2.00000 145 -6.0177 2.00000 146 -5.9917 2.00000 147 -5.8087 2.00000 148 -5.7822 2.00000 149 -5.4957 2.00000 150 -5.4800 2.00000 151 -5.3926 2.00000 152 -5.3055 2.00000 153 -5.2738 2.00000 154 -5.2478 2.00000 155 -4.9228 2.00000 156 -4.9203 2.00000 157 -4.7760 2.00000 158 -4.7228 2.00000 159 -4.6491 2.00000 160 -4.5561 2.00000 161 -4.4801 2.00000 162 -4.4483 2.00000 163 -4.4130 2.00000 164 -4.3069 2.00000 165 -4.2148 2.00000 166 -4.1859 2.00000 167 -4.0601 2.00000 168 -4.0369 2.00000 169 -3.8369 2.00000 170 -3.8285 2.00000 171 -3.6510 2.00000 172 -3.5971 2.00000 173 -3.5893 2.00000 174 -3.5177 2.00000 175 -3.4966 2.00000 176 -3.4867 2.00000 177 -3.4590 2.00000 178 -3.4450 2.00000 179 -3.4207 2.00000 180 -3.3804 2.00000 181 -3.2789 2.00000 182 -3.2133 2.00000 183 -3.2078 2.00000 184 -3.1978 2.00000 185 -3.1768 2.00000 186 -3.1706 2.00000 187 -3.1535 2.00000 188 -3.1311 2.00000 189 -3.1132 2.00000 190 -3.0908 2.00000 191 -3.0881 2.00000 192 -3.0403 2.00000 193 -3.0384 2.00000 194 -2.9463 2.00000 195 -2.9202 2.00000 196 -2.9185 2.00000 197 -2.8840 2.00000 198 -2.8401 2.00000 199 -2.8274 2.00000 200 -2.8068 2.00000 201 -2.7326 2.00000 202 -2.7290 2.00000 203 -2.6945 2.00000 204 -2.6887 2.00000 205 -2.6316 2.00000 206 -2.6295 2.00000 207 -2.5926 2.00000 208 -2.5846 2.00000 209 -2.4372 2.00000 210 -2.4296 2.00000 211 -2.3889 2.00000 212 -2.3496 2.00000 213 -2.3312 2.00000 214 -2.3253 2.00000 215 -2.2450 2.00000 216 -2.2273 2.00000 217 -2.2254 2.00000 218 -2.2010 2.00000 219 -2.0697 2.00000 220 -2.0618 2.00000 221 -1.9534 2.00000 222 -1.9366 2.00000 223 -1.8381 2.00000 224 -1.8294 2.00000 225 -1.8063 2.00000 226 -1.7903 2.00000 227 -1.7459 2.00000 228 -1.7124 2.00000 229 -1.6853 2.00000 230 -1.6620 2.00000 231 -1.6467 2.00000 232 -1.6444 2.00000 233 -1.6374 2.00000 234 -1.6083 2.00000 235 -1.5656 2.00000 236 -1.5488 2.00000 237 -1.5118 2.00000 238 -1.4943 2.00000 239 -1.3902 2.00000 240 -1.3596 2.00000 241 -1.3328 2.00000 242 -1.3259 2.00000 243 -1.2577 2.00000 244 -1.2422 2.00000 245 -1.2011 2.00000 246 -1.1509 2.00000 247 -1.1116 2.00000 248 -1.0888 2.00000 249 -1.0749 2.00000 250 -1.0728 2.00000 251 -1.0650 2.00000 252 -1.0326 2.00000 253 -1.0188 2.00000 254 -0.9952 2.00000 255 -0.9923 2.00000 256 -0.9718 2.00000 257 -0.9590 2.00000 258 -0.9280 2.00000 259 -0.9279 2.00000 260 -0.8952 2.00000 261 -0.8875 2.00000 262 -0.8785 2.00000 263 -0.8725 2.00000 264 -0.8485 2.00000 265 -0.8268 2.00000 266 -0.8238 2.00000 267 -0.8019 2.00000 268 -0.7958 2.00000 269 -0.7937 2.00000 270 -0.7547 2.00000 271 -0.7515 2.00000 272 -0.7420 2.00000 273 -0.7126 2.00000 274 -0.7050 2.00000 275 -0.6441 2.00000 276 -0.5958 2.00000 277 -0.5862 2.00000 278 -0.5442 2.00000 279 -0.4812 2.00000 280 -0.4723 2.00000 281 5.2414 0.00000 282 5.4633 0.00000 283 5.6642 0.00000 284 5.7253 0.00000 285 6.2973 0.00000 286 6.3866 0.00000 287 6.4597 0.00000 288 6.5345 0.00000 289 6.7911 0.00000 290 6.8557 0.00000 291 6.9606 0.00000 292 7.1192 0.00000 293 7.1452 0.00000 294 7.2612 0.00000 295 7.2761 0.00000 296 7.2816 0.00000 297 7.3177 0.00000 298 7.4239 0.00000 299 7.4804 0.00000 300 7.5433 0.00000 301 7.5531 0.00000 302 7.5715 0.00000 303 7.6661 0.00000 304 7.7551 0.00000 305 7.8001 0.00000 306 7.8264 0.00000 307 7.8711 0.00000 308 7.9112 0.00000 309 7.9277 0.00000 310 7.9710 0.00000 311 7.9890 0.00000 312 8.0201 0.00000 313 8.0311 0.00000 314 8.0808 0.00000 315 8.1143 0.00000 316 8.1272 0.00000 317 8.1435 0.00000 318 8.1926 0.00000 319 8.2048 0.00000 320 8.2617 0.00000 321 8.2951 0.00000 322 8.3312 0.00000 323 8.3595 0.00000 324 8.4505 0.00000 325 8.4700 0.00000 326 8.4873 0.00000 327 8.5159 0.00000 328 8.5476 0.00000 329 8.5973 0.00000 330 8.5973 0.00000 331 8.6870 0.00000 332 8.7070 0.00000 333 8.7215 0.00000 334 8.7539 0.00000 335 8.7946 0.00000 336 8.8204 0.00000 337 8.8337 0.00000 338 8.8591 0.00000 339 8.8875 0.00000 340 8.8922 0.00000 341 8.9793 0.00000 342 8.9795 0.00000 343 9.0258 0.00000 344 9.0503 0.00000 345 9.0809 0.00000 346 9.0966 0.00000 347 9.1407 0.00000 348 9.1450 0.00000 349 9.1795 0.00000 350 9.2131 0.00000 351 9.2702 0.00000 352 9.2874 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9822 2.00000 2 -27.9822 2.00000 3 -27.7686 2.00000 4 -27.7686 2.00000 5 -27.6258 2.00000 6 -27.6258 2.00000 7 -27.6187 2.00000 8 -27.6187 2.00000 9 -23.3556 2.00000 10 -23.3485 2.00000 11 -23.2938 2.00000 12 -23.2862 2.00000 13 -23.2174 2.00000 14 -23.2076 2.00000 15 -23.1514 2.00000 16 -23.1479 2.00000 17 -20.4862 2.00000 18 -20.4832 2.00000 19 -20.1506 2.00000 20 -20.1438 2.00000 21 -19.8389 2.00000 22 -19.8346 2.00000 23 -19.7564 2.00000 24 -19.7545 2.00000 25 -19.7501 2.00000 26 -19.6980 2.00000 27 -19.6747 2.00000 28 -19.6562 2.00000 29 -19.6486 2.00000 30 -19.6203 2.00000 31 -19.6067 2.00000 32 -19.6027 2.00000 33 -19.5729 2.00000 34 -19.5712 2.00000 35 -19.4767 2.00000 36 -19.4114 2.00000 37 -19.3381 2.00000 38 -19.2878 2.00000 39 -19.1842 2.00000 40 -19.1670 2.00000 41 -19.1358 2.00000 42 -19.1000 2.00000 43 -19.0985 2.00000 44 -19.0842 2.00000 45 -19.0652 2.00000 46 -19.0619 2.00000 47 -19.0615 2.00000 48 -19.0473 2.00000 49 -19.0325 2.00000 50 -19.0235 2.00000 51 -19.0184 2.00000 52 -18.9927 2.00000 53 -18.9881 2.00000 54 -18.9652 2.00000 55 -18.9600 2.00000 56 -18.9472 2.00000 57 -18.9236 2.00000 58 -18.9190 2.00000 59 -18.8911 2.00000 60 -18.8741 2.00000 61 -18.8360 2.00000 62 -18.8150 2.00000 63 -13.5325 2.00000 64 -13.5317 2.00000 65 -13.0484 2.00000 66 -13.0479 2.00000 67 -12.9559 2.00000 68 -12.9551 2.00000 69 -12.8255 2.00000 70 -12.8223 2.00000 71 -11.5052 2.00000 72 -11.5051 2.00000 73 -11.4865 2.00000 74 -11.4829 2.00000 75 -11.4621 2.00000 76 -11.4620 2.00000 77 -11.3009 2.00000 78 -11.2990 2.00000 79 -11.2756 2.00000 80 -11.2739 2.00000 81 -11.2658 2.00000 82 -11.2652 2.00000 83 -11.2228 2.00000 84 -11.2151 2.00000 85 -11.1751 2.00000 86 -11.1730 2.00000 87 -11.1408 2.00000 88 -11.1374 2.00000 89 -11.1263 2.00000 90 -11.1238 2.00000 91 -11.1218 2.00000 92 -11.1178 2.00000 93 -11.1057 2.00000 94 -11.1045 2.00000 95 -9.3717 2.00000 96 -9.2575 2.00000 97 -9.1400 2.00000 98 -9.1253 2.00000 99 -9.0531 2.00000 100 -9.0028 2.00000 101 -8.9344 2.00000 102 -8.8073 2.00000 103 -8.2631 2.00000 104 -8.2556 2.00000 105 -8.0530 2.00000 106 -8.0480 2.00000 107 -7.8207 2.00000 108 -7.8060 2.00000 109 -7.7882 2.00000 110 -7.7631 2.00000 111 -7.6752 2.00000 112 -7.6532 2.00000 113 -7.5834 2.00000 114 -7.5524 2.00000 115 -7.5507 2.00000 116 -7.5431 2.00000 117 -7.4818 2.00000 118 -7.4635 2.00000 119 -7.4113 2.00000 120 -7.3647 2.00000 121 -7.3570 2.00000 122 -7.2610 2.00000 123 -7.2541 2.00000 124 -7.1957 2.00000 125 -7.0735 2.00000 126 -6.9533 2.00000 127 -6.8761 2.00000 128 -6.8599 2.00000 129 -6.7441 2.00000 130 -6.7264 2.00000 131 -6.7043 2.00000 132 -6.5762 2.00000 133 -6.5697 2.00000 134 -6.5433 2.00000 135 -6.4865 2.00000 136 -6.4265 2.00000 137 -6.3951 2.00000 138 -6.3406 2.00000 139 -6.3355 2.00000 140 -6.3039 2.00000 141 -6.2416 2.00000 142 -6.2367 2.00000 143 -6.1975 2.00000 144 -6.1549 2.00000 145 -6.0359 2.00000 146 -5.9696 2.00000 147 -5.7985 2.00000 148 -5.7974 2.00000 149 -5.4930 2.00000 150 -5.4576 2.00000 151 -5.3936 2.00000 152 -5.3186 2.00000 153 -5.3065 2.00000 154 -5.2188 2.00000 155 -4.9490 2.00000 156 -4.9026 2.00000 157 -4.7876 2.00000 158 -4.7098 2.00000 159 -4.6607 2.00000 160 -4.5222 2.00000 161 -4.4699 2.00000 162 -4.4686 2.00000 163 -4.4245 2.00000 164 -4.3249 2.00000 165 -4.2067 2.00000 166 -4.1881 2.00000 167 -4.0711 2.00000 168 -4.0308 2.00000 169 -3.8306 2.00000 170 -3.8242 2.00000 171 -3.6536 2.00000 172 -3.6398 2.00000 173 -3.5272 2.00000 174 -3.5270 2.00000 175 -3.4860 2.00000 176 -3.4805 2.00000 177 -3.4718 2.00000 178 -3.4567 2.00000 179 -3.4245 2.00000 180 -3.3893 2.00000 181 -3.2442 2.00000 182 -3.2282 2.00000 183 -3.2261 2.00000 184 -3.1987 2.00000 185 -3.1907 2.00000 186 -3.1433 2.00000 187 -3.1234 2.00000 188 -3.1074 2.00000 189 -3.0940 2.00000 190 -3.0882 2.00000 191 -3.0877 2.00000 192 -3.0476 2.00000 193 -3.0442 2.00000 194 -2.9906 2.00000 195 -2.9664 2.00000 196 -2.9203 2.00000 197 -2.8762 2.00000 198 -2.8505 2.00000 199 -2.8046 2.00000 200 -2.7868 2.00000 201 -2.7279 2.00000 202 -2.7166 2.00000 203 -2.7023 2.00000 204 -2.6631 2.00000 205 -2.6556 2.00000 206 -2.6227 2.00000 207 -2.5788 2.00000 208 -2.5566 2.00000 209 -2.4930 2.00000 210 -2.4297 2.00000 211 -2.3969 2.00000 212 -2.3532 2.00000 213 -2.3413 2.00000 214 -2.2984 2.00000 215 -2.2396 2.00000 216 -2.2336 2.00000 217 -2.2200 2.00000 218 -2.2081 2.00000 219 -2.0689 2.00000 220 -2.0646 2.00000 221 -1.9593 2.00000 222 -1.9413 2.00000 223 -1.8571 2.00000 224 -1.8257 2.00000 225 -1.8191 2.00000 226 -1.7872 2.00000 227 -1.7412 2.00000 228 -1.7159 2.00000 229 -1.6892 2.00000 230 -1.6493 2.00000 231 -1.6482 2.00000 232 -1.6362 2.00000 233 -1.6295 2.00000 234 -1.6072 2.00000 235 -1.5656 2.00000 236 -1.5318 2.00000 237 -1.5144 2.00000 238 -1.4903 2.00000 239 -1.3996 2.00000 240 -1.3538 2.00000 241 -1.3484 2.00000 242 -1.3288 2.00000 243 -1.2796 2.00000 244 -1.2751 2.00000 245 -1.1803 2.00000 246 -1.1475 2.00000 247 -1.1077 2.00000 248 -1.0942 2.00000 249 -1.0660 2.00000 250 -1.0552 2.00000 251 -1.0404 2.00000 252 -1.0310 2.00000 253 -1.0072 2.00000 254 -1.0063 2.00000 255 -0.9859 2.00000 256 -0.9858 2.00000 257 -0.9426 2.00000 258 -0.9245 2.00000 259 -0.9138 2.00000 260 -0.9128 2.00000 261 -0.8988 2.00000 262 -0.8988 2.00000 263 -0.8477 2.00000 264 -0.8355 2.00000 265 -0.8285 2.00000 266 -0.8210 2.00000 267 -0.8199 2.00000 268 -0.8117 2.00000 269 -0.7899 2.00000 270 -0.7581 2.00000 271 -0.7557 2.00000 272 -0.7451 2.00000 273 -0.7045 2.00000 274 -0.7021 2.00000 275 -0.6564 2.00000 276 -0.6116 2.00000 277 -0.5796 2.00000 278 -0.5373 2.00000 279 -0.4776 2.00000 280 -0.4669 2.00000 281 5.3284 0.00000 282 5.4952 0.00000 283 5.7405 0.00000 284 5.8527 0.00000 285 5.8847 0.00000 286 6.1814 0.00000 287 6.4692 0.00000 288 6.6527 0.00000 289 6.6593 0.00000 290 6.8426 0.00000 291 7.1076 0.00000 292 7.1119 0.00000 293 7.2422 0.00000 294 7.2712 0.00000 295 7.2730 0.00000 296 7.2886 0.00000 297 7.3750 0.00000 298 7.4557 0.00000 299 7.4562 0.00000 300 7.5220 0.00000 301 7.5930 0.00000 302 7.7299 0.00000 303 7.7348 0.00000 304 7.7883 0.00000 305 7.7969 0.00000 306 7.7997 0.00000 307 7.8633 0.00000 308 7.8816 0.00000 309 7.9081 0.00000 310 7.9868 0.00000 311 8.0001 0.00000 312 8.0595 0.00000 313 8.0689 0.00000 314 8.0940 0.00000 315 8.0948 0.00000 316 8.1501 0.00000 317 8.1777 0.00000 318 8.1951 0.00000 319 8.1973 0.00000 320 8.2541 0.00000 321 8.2668 0.00000 322 8.2767 0.00000 323 8.2891 0.00000 324 8.2893 0.00000 325 8.4524 0.00000 326 8.4872 0.00000 327 8.5101 0.00000 328 8.5864 0.00000 329 8.6198 0.00000 330 8.6527 0.00000 331 8.6710 0.00000 332 8.6866 0.00000 333 8.6895 0.00000 334 8.7492 0.00000 335 8.7543 0.00000 336 8.7619 0.00000 337 8.7646 0.00000 338 8.7812 0.00000 339 8.8560 0.00000 340 8.9349 0.00000 341 8.9592 0.00000 342 9.0046 0.00000 343 9.0632 0.00000 344 9.0910 0.00000 345 9.1246 0.00000 346 9.1266 0.00000 347 9.1516 0.00000 348 9.1731 0.00000 349 9.1864 0.00000 350 9.2542 0.00000 351 9.2598 0.00000 352 9.3145 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.153 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 0.153 -2.161 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.724 0.000 -0.000 -16.479 0.000 -0.000 -0.001 -0.001 0.000 -16.727 0.002 0.000 -16.482 0.002 -0.002 -0.003 -0.000 0.002 -16.726 -0.000 0.002 -16.480 -0.000 -0.000 -16.479 0.000 -0.000 -16.229 0.000 -0.000 -0.001 -0.001 0.000 -16.482 0.002 0.000 -16.232 0.001 -0.002 -0.003 -0.000 0.002 -16.480 -0.000 0.001 -16.231 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 -0.003 -0.001 -0.000 -0.003 -0.001 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.013 -0.046 0.000 0.013 0.046 0.000 0.000 0.001 -0.001 0.000 -0.006 0.224 0.000 0.071 0.059 0.000 -0.063 -0.034 0.000 0.000 0.002 0.000 -0.001 0.000 0.000 3.392 0.000 0.000 -1.364 0.000 0.000 0.042 0.009 0.000 0.000 0.000 -0.013 0.071 0.000 3.299 0.037 0.000 -1.303 -0.023 0.000 0.000 0.031 -0.009 -0.009 -0.046 0.059 0.000 0.037 3.290 0.000 -0.023 -1.281 0.000 0.000 -0.025 -0.015 0.000 0.000 0.000 -1.364 0.000 0.000 1.346 0.000 0.000 -0.032 -0.008 0.000 0.000 0.000 0.013 -0.063 0.000 -1.303 -0.023 0.000 1.317 0.009 0.000 0.000 -0.025 0.012 0.008 0.046 -0.034 0.000 -0.023 -1.281 0.000 0.009 1.283 0.000 0.000 0.019 0.014 0.004 0.000 0.000 0.042 0.000 0.000 -0.032 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.031 -0.025 0.000 -0.025 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.009 -0.015 0.000 0.012 0.014 0.000 0.000 0.002 0.003 -0.000 0.000 -0.001 0.000 -0.009 0.000 0.000 0.008 0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2971655 Edisp (eV): -12.37046 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1151.20436 1151.20436 1151.20436 Ewald -5195.64401 -7932.92592 -7835.94995 0.00000 -0.00000 365.83145 Hartree 5850.91335 4046.52905 4183.88922 -0.00002 0.00004 320.81020 E(xc) -2508.72798 -2514.21695 -2513.41004 0.00016 0.00002 0.68612 Local -8880.86528 -4557.19937 -4734.28232 0.00184 -0.00004 -701.73671 n-local -686.94993 -694.90561 -696.66877 -0.01334 -0.00033 -1.54236 augment 154.62923 167.92918 163.12058 -0.00118 0.00009 1.87058 Kinetic 10129.15314 10347.80249 10296.48896 0.06220 0.00531 14.03725 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.08184 -13.50231 -13.85731 -0.00000 0.00000 0.40609 ------------------------------------------------------------------------------------- Total 0.63104 0.71493 0.53473 0.00000 0.00000 0.36260 in kB 0.67406 0.76366 0.57118 0.00000 0.00000 0.38732 external pressure = 0.67 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1499.94 direct lattice vectors reciprocal lattice vectors 19.497837487 0.000000000 -0.105546847 0.051312792 -0.061305613 0.004628101 9.748918743 8.155859988 -0.052773423 0.000000000 0.122611227 0.000000000 -0.851149301 0.000000000 9.436883747 0.000573908 0.000000000 0.106018947 length of vectors 19.498123161 12.710714136 9.475190235 0.080079961 0.122611227 0.106020501 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.135E+03 0.184E-05 0.578E+02 0.134E+03 0.150E-10 -.582E+02 0.108E+01 0.000E+00 0.375E+00 -.157E-02 0.231E-06 0.266E-02 0.135E+03 -.184E-05 -.578E+02 -.134E+03 -.145E-10 0.582E+02 -.108E+01 0.000E+00 -.375E+00 0.157E-02 -.231E-06 -.266E-02 -.144E+03 0.327E-05 0.726E+02 0.143E+03 0.429E-11 -.726E+02 0.954E+00 0.000E+00 -.784E-01 -.640E-02 -.330E-06 -.239E-02 0.144E+03 -.327E-05 -.726E+02 -.143E+03 -.267E-11 0.726E+02 -.954E+00 0.000E+00 0.784E-01 0.640E-02 0.330E-06 0.239E-02 -.323E+02 -.768E+02 -.712E+02 0.317E+02 0.762E+02 0.714E+02 0.581E+00 0.633E+00 -.165E+00 0.384E-02 0.549E-03 -.280E-02 0.323E+02 -.768E+02 0.712E+02 -.317E+02 0.762E+02 -.714E+02 -.581E+00 0.633E+00 0.165E+00 -.384E-02 0.549E-03 0.280E-02 0.323E+02 0.768E+02 0.712E+02 -.317E+02 -.762E+02 -.714E+02 -.581E+00 -.633E+00 0.165E+00 -.384E-02 -.549E-03 0.280E-02 -.323E+02 0.768E+02 -.712E+02 0.317E+02 -.762E+02 0.714E+02 0.581E+00 -.633E+00 -.165E+00 0.384E-02 -.549E-03 -.280E-02 -.259E-12 0.292E-13 -.275E-11 0.297E-12 -.124E-12 -.284E-12 0.931E-24 0.000E+00 0.000E+00 0.102E-11 0.742E-14 -.336E-12 0.670E-13 0.206E-13 -.154E-13 -.132E-11 0.123E-12 -.322E-11 0.439E-24 0.000E+00 0.000E+00 0.775E-13 -.313E-12 -.394E-13 -.964E-14 -.553E-13 -.107E-13 -.488E-12 -.162E-12 -.216E-12 -.149E-24 0.000E+00 0.517E-25 -.128E-12 0.114E-11 0.401E-12 -.593E-12 -.346E-12 0.206E-11 -.960E-13 0.390E-12 0.529E-12 0.414E-24 0.000E+00 0.000E+00 0.242E-12 -.691E-12 -.246E-12 0.227E+01 0.125E+01 -.223E+01 -.228E+01 -.105E+01 0.186E+01 -.707E-02 -.997E-01 0.450E+00 0.103E-03 -.968E-03 0.515E-03 -.227E+01 0.125E+01 0.223E+01 0.228E+01 -.105E+01 -.186E+01 0.707E-02 -.997E-01 -.450E+00 -.103E-03 -.968E-03 -.515E-03 -.227E+01 -.125E+01 0.223E+01 0.228E+01 0.105E+01 -.186E+01 0.707E-02 0.997E-01 -.450E+00 -.103E-03 0.968E-03 -.515E-03 0.227E+01 -.125E+01 -.223E+01 -.228E+01 0.105E+01 0.186E+01 -.707E-02 0.997E-01 0.450E+00 0.103E-03 0.968E-03 0.515E-03 -.509E+02 0.180E+01 -.361E+01 0.495E+02 -.350E+01 0.320E+01 0.126E+01 0.163E+01 0.436E+00 0.163E-02 0.437E-02 -.301E-02 0.509E+02 0.180E+01 0.361E+01 -.495E+02 -.350E+01 -.320E+01 -.126E+01 0.163E+01 -.436E+00 -.163E-02 0.437E-02 0.301E-02 0.509E+02 -.180E+01 0.361E+01 -.495E+02 0.350E+01 -.320E+01 -.126E+01 -.163E+01 -.436E+00 -.163E-02 -.437E-02 0.301E-02 -.509E+02 -.180E+01 -.361E+01 0.495E+02 0.350E+01 0.320E+01 0.126E+01 -.163E+01 0.436E+00 0.163E-02 -.437E-02 -.301E-02 0.549E+02 -.190E+01 0.281E+01 -.572E+02 0.324E+01 -.218E+01 0.231E+01 -.132E+01 -.625E+00 0.918E-03 -.522E-02 0.583E-03 -.549E+02 -.190E+01 -.281E+01 0.572E+02 0.324E+01 0.218E+01 -.231E+01 -.132E+01 0.625E+00 -.918E-03 -.522E-02 -.583E-03 -.549E+02 0.190E+01 -.281E+01 0.572E+02 -.324E+01 0.218E+01 -.231E+01 0.132E+01 0.625E+00 -.918E-03 0.522E-02 -.583E-03 0.549E+02 0.190E+01 0.281E+01 -.572E+02 -.324E+01 -.218E+01 0.231E+01 0.132E+01 -.625E+00 0.918E-03 0.522E-02 0.583E-03 -.648E+00 -.111E-05 -.516E+02 0.349E+00 -.280E-11 0.518E+02 0.331E+00 -.271E-19 -.158E+00 0.889E-03 -.670E-07 -.379E-02 0.648E+00 0.111E-05 0.516E+02 -.349E+00 0.340E-11 -.518E+02 -.331E+00 0.271E-19 0.158E+00 -.889E-03 0.670E-07 0.379E-02 0.708E+01 -.597E-06 0.625E+02 -.718E+01 -.264E-11 -.629E+02 0.106E+00 0.000E+00 0.433E+00 0.344E-02 0.390E-07 -.503E-02 -.708E+01 0.597E-06 -.625E+02 0.718E+01 0.281E-11 0.629E+02 -.106E+00 0.000E+00 -.433E+00 -.344E-02 -.390E-07 0.503E-02 0.132E+02 -.784E+02 0.360E+02 -.134E+02 0.786E+02 -.364E+02 0.279E+00 -.153E+00 0.284E+00 0.867E-02 -.153E-02 0.190E-02 -.132E+02 -.784E+02 -.360E+02 0.134E+02 0.786E+02 0.364E+02 -.279E+00 -.153E+00 -.284E+00 -.867E-02 -.154E-02 -.190E-02 -.132E+02 0.784E+02 -.360E+02 0.134E+02 -.786E+02 0.364E+02 -.279E+00 0.153E+00 -.284E+00 -.867E-02 0.153E-02 -.190E-02 0.132E+02 0.784E+02 0.360E+02 -.134E+02 -.786E+02 -.364E+02 0.279E+00 0.153E+00 0.284E+00 0.867E-02 0.154E-02 0.190E-02 0.164E+02 -.200E+03 0.115E+03 -.269E+02 0.234E+03 -.138E+03 0.106E+02 -.340E+02 0.226E+02 0.186E-02 -.228E-02 0.182E-02 -.164E+02 -.200E+03 -.115E+03 0.269E+02 0.234E+03 0.138E+03 -.106E+02 -.340E+02 -.226E+02 -.186E-02 -.228E-02 -.182E-02 -.164E+02 0.200E+03 -.115E+03 0.269E+02 -.234E+03 0.138E+03 -.106E+02 0.340E+02 -.226E+02 -.186E-02 0.228E-02 -.182E-02 0.164E+02 0.200E+03 0.115E+03 -.269E+02 -.234E+03 -.138E+03 0.106E+02 0.340E+02 0.226E+02 0.186E-02 0.228E-02 0.182E-02 0.145E+02 0.211E+03 0.116E+03 -.237E+02 -.246E+03 -.140E+03 0.925E+01 0.351E+02 0.242E+02 -.793E-03 -.141E-01 0.857E-03 -.145E+02 0.211E+03 -.116E+03 0.237E+02 -.246E+03 0.140E+03 -.925E+01 0.351E+02 -.242E+02 0.794E-03 -.141E-01 -.857E-03 -.145E+02 -.211E+03 -.116E+03 0.237E+02 0.246E+03 0.140E+03 -.925E+01 -.351E+02 -.242E+02 0.793E-03 0.141E-01 -.857E-03 0.145E+02 -.211E+03 0.116E+03 -.237E+02 0.246E+03 -.140E+03 0.925E+01 -.351E+02 0.242E+02 -.794E-03 0.141E-01 0.857E-03 0.340E+02 0.288E+02 -.221E+03 -.470E+02 -.329E+02 0.261E+03 0.130E+02 0.411E+01 -.399E+02 -.157E-02 -.859E-02 0.416E-02 -.340E+02 0.288E+02 0.221E+03 0.470E+02 -.329E+02 -.261E+03 -.130E+02 0.411E+01 0.399E+02 0.157E-02 -.859E-02 -.416E-02 -.340E+02 -.288E+02 0.221E+03 0.470E+02 0.329E+02 -.261E+03 -.130E+02 -.411E+01 0.399E+02 0.157E-02 0.859E-02 -.416E-02 0.340E+02 -.288E+02 -.221E+03 -.470E+02 0.329E+02 0.261E+03 0.130E+02 -.411E+01 -.399E+02 -.157E-02 0.859E-02 0.416E-02 -.982E+01 -.202E+03 0.922E+02 0.199E+01 0.238E+03 -.109E+03 0.790E+01 -.355E+02 0.163E+02 -.273E-02 0.162E-02 -.243E-02 0.982E+01 -.202E+03 -.922E+02 -.199E+01 0.238E+03 0.109E+03 -.790E+01 -.355E+02 -.163E+02 0.273E-02 0.162E-02 0.243E-02 0.982E+01 0.202E+03 -.922E+02 -.199E+01 -.238E+03 0.109E+03 -.790E+01 0.355E+02 -.163E+02 0.273E-02 -.162E-02 0.243E-02 -.982E+01 0.202E+03 0.922E+02 0.199E+01 -.238E+03 -.109E+03 0.790E+01 0.355E+02 0.163E+02 -.273E-02 -.162E-02 -.243E-02 0.902E+01 0.199E+03 0.920E+02 -.182E+02 -.233E+03 -.107E+03 0.924E+01 0.334E+02 0.150E+02 -.134E-02 0.413E-02 0.106E-02 -.902E+01 0.199E+03 -.920E+02 0.182E+02 -.233E+03 0.107E+03 -.924E+01 0.334E+02 -.150E+02 0.134E-02 0.413E-02 -.106E-02 -.902E+01 -.199E+03 -.920E+02 0.182E+02 0.233E+03 0.107E+03 -.924E+01 -.334E+02 -.150E+02 0.134E-02 -.413E-02 -.106E-02 0.902E+01 -.199E+03 0.920E+02 -.182E+02 0.233E+03 -.107E+03 0.924E+01 -.334E+02 0.150E+02 -.134E-02 -.413E-02 0.106E-02 0.199E+02 -.332E+02 -.207E+03 -.319E+02 0.386E+02 0.244E+03 0.120E+02 -.549E+01 -.373E+02 0.458E-02 0.530E-02 -.590E-02 -.199E+02 -.332E+02 0.207E+03 0.319E+02 0.386E+02 -.244E+03 -.120E+02 -.549E+01 0.373E+02 -.458E-02 0.530E-02 0.590E-02 -.199E+02 0.332E+02 0.207E+03 0.319E+02 -.386E+02 -.244E+03 -.120E+02 0.549E+01 0.373E+02 -.458E-02 -.530E-02 0.590E-02 0.199E+02 0.332E+02 -.207E+03 -.319E+02 -.386E+02 0.244E+03 0.120E+02 0.549E+01 -.373E+02 0.458E-02 -.530E-02 -.590E-02 -.241E+03 -.468E+02 -.776E+01 0.281E+03 0.533E+02 0.118E+02 -.402E+02 -.643E+01 -.409E+01 0.454E-02 -.105E-02 0.103E-02 0.241E+03 -.468E+02 0.776E+01 -.281E+03 0.533E+02 -.118E+02 0.402E+02 -.643E+01 0.409E+01 -.454E-02 -.105E-02 -.103E-02 0.241E+03 0.468E+02 0.776E+01 -.281E+03 -.533E+02 -.118E+02 0.402E+02 0.643E+01 0.409E+01 -.454E-02 0.105E-02 -.103E-02 -.241E+03 0.468E+02 -.776E+01 0.281E+03 -.533E+02 0.118E+02 -.402E+02 0.643E+01 -.409E+01 0.454E-02 0.105E-02 0.103E-02 -.277E+03 0.178E+02 0.676E+01 0.324E+03 -.196E+02 -.603E+01 -.469E+02 0.189E+01 -.766E+00 -.200E-02 0.289E-02 -.291E-02 0.277E+03 0.178E+02 -.676E+01 -.324E+03 -.196E+02 0.603E+01 0.469E+02 0.189E+01 0.766E+00 0.200E-02 0.289E-02 0.291E-02 0.277E+03 -.178E+02 -.676E+01 -.324E+03 0.196E+02 0.603E+01 0.469E+02 -.189E+01 0.766E+00 0.200E-02 -.289E-02 0.291E-02 -.277E+03 -.178E+02 0.676E+01 0.324E+03 0.196E+02 -.603E+01 -.469E+02 -.189E+01 -.766E+00 -.200E-02 -.289E-02 -.291E-02 -.357E+01 0.220E-05 -.967E+02 -.173E+02 -.483E-11 0.662E+02 0.210E+02 0.000E+00 0.305E+02 0.192E-01 -.499E-06 0.160E-02 0.357E+01 -.220E-05 0.967E+02 0.173E+02 0.554E-11 -.662E+02 -.210E+02 0.000E+00 -.305E+02 -.192E-01 0.499E-06 -.160E-02 0.623E+01 -.122E-04 -.994E+02 -.925E+01 0.222E-12 0.655E+02 0.304E+01 0.271E-19 0.340E+02 0.133E-01 -.189E-06 -.134E-01 -.623E+01 0.122E-04 0.994E+02 0.925E+01 -.100E-11 -.655E+02 -.304E+01 -.271E-19 -.340E+02 -.133E-01 0.189E-06 0.134E-01 0.255E+02 0.553E+02 -.582E+01 -.295E+02 -.211E+02 -.216E+01 0.397E+01 -.341E+02 0.797E+01 -.393E-02 0.174E-03 -.928E-02 -.255E+02 0.553E+02 0.582E+01 0.295E+02 -.211E+02 0.216E+01 -.397E+01 -.341E+02 -.797E+01 0.393E-02 0.174E-03 0.928E-02 -.255E+02 -.553E+02 0.582E+01 0.295E+02 0.211E+02 0.216E+01 -.397E+01 0.341E+02 -.797E+01 0.393E-02 -.174E-03 0.928E-02 0.255E+02 -.553E+02 -.582E+01 -.295E+02 0.211E+02 -.216E+01 0.397E+01 0.341E+02 0.797E+01 -.393E-02 -.174E-03 -.928E-02 0.222E+01 -.913E+02 0.149E+03 -.284E+02 0.758E+02 -.176E+03 0.262E+02 0.155E+02 0.270E+02 -.539E-03 0.158E-02 0.917E-02 -.222E+01 -.913E+02 -.149E+03 0.284E+02 0.758E+02 0.176E+03 -.262E+02 0.155E+02 -.270E+02 0.538E-03 0.158E-02 -.917E-02 -.222E+01 0.913E+02 -.149E+03 0.284E+02 -.758E+02 0.176E+03 -.262E+02 -.155E+02 -.270E+02 0.539E-03 -.158E-02 -.917E-02 0.222E+01 0.913E+02 0.149E+03 -.284E+02 -.758E+02 -.176E+03 0.262E+02 -.155E+02 0.270E+02 -.538E-03 -.158E-02 0.917E-02 -.176E+02 0.577E+02 0.134E+03 -.586E+00 -.293E+02 -.153E+03 0.182E+02 -.284E+02 0.196E+02 0.457E-02 -.964E-02 0.140E-02 0.176E+02 0.577E+02 -.134E+03 0.586E+00 -.293E+02 0.153E+03 -.182E+02 -.284E+02 -.196E+02 -.457E-02 -.964E-02 -.140E-02 0.176E+02 -.577E+02 -.134E+03 0.586E+00 0.293E+02 0.153E+03 -.182E+02 0.284E+02 -.196E+02 -.457E-02 0.964E-02 -.140E-02 -.176E+02 -.577E+02 0.134E+03 -.586E+00 0.293E+02 -.153E+03 0.182E+02 0.284E+02 0.196E+02 0.457E-02 0.964E-02 0.140E-02 -.152E+02 0.315E+02 -.323E+02 0.345E+02 -.844E+01 0.452E+02 -.193E+02 -.230E+02 -.130E+02 0.148E-02 -.680E-02 0.521E-02 0.152E+02 0.315E+02 0.323E+02 -.345E+02 -.844E+01 -.452E+02 0.193E+02 -.230E+02 0.130E+02 -.148E-02 -.680E-02 -.521E-02 0.152E+02 -.315E+02 0.323E+02 -.345E+02 0.844E+01 -.452E+02 0.193E+02 0.230E+02 0.130E+02 -.148E-02 0.680E-02 -.521E-02 -.152E+02 -.315E+02 -.323E+02 0.345E+02 0.844E+01 0.452E+02 -.193E+02 0.230E+02 -.130E+02 0.148E-02 0.680E-02 0.521E-02 0.243E+02 0.286E-05 -.574E+02 -.529E+02 -.276E-12 0.363E+02 0.285E+02 0.271E-19 0.212E+02 0.859E-02 0.272E-06 -.363E-02 -.243E+02 -.286E-05 0.574E+02 0.529E+02 0.496E-12 -.363E+02 -.285E+02 -.271E-19 -.212E+02 -.859E-02 -.272E-06 0.363E-02 -.730E+02 -.159E-06 -.203E+02 0.806E+02 -.535E-12 0.202E+02 -.762E+01 -.169E-20 0.386E-01 -.684E-03 -.403E-07 -.464E-04 0.730E+02 0.159E-06 0.203E+02 -.806E+02 0.668E-12 -.202E+02 0.762E+01 0.169E-20 -.386E-01 0.684E-03 0.403E-07 0.464E-04 0.140E+02 -.144E-06 -.951E+02 -.160E+02 -.600E-12 0.103E+03 0.200E+01 0.000E+00 -.796E+01 0.748E-03 -.599E-08 -.698E-04 -.140E+02 0.144E-06 0.951E+02 0.160E+02 0.704E-12 -.103E+03 -.200E+01 0.000E+00 0.796E+01 -.748E-03 0.599E-08 0.698E-04 -.494E+02 -.458E-05 -.393E+02 0.558E+02 -.200E-12 0.420E+02 -.638E+01 0.000E+00 -.271E+01 -.212E-03 0.595E-08 -.187E-02 0.494E+02 0.458E-05 0.393E+02 -.558E+02 0.845E-13 -.420E+02 0.638E+01 0.000E+00 0.271E+01 0.212E-03 -.595E-08 0.187E-02 0.512E+02 -.391E-06 -.868E+02 -.564E+02 -.273E-12 0.934E+02 0.518E+01 0.212E-21 -.657E+01 -.126E-03 -.469E-07 -.107E-02 -.512E+02 0.391E-06 0.868E+02 0.564E+02 0.118E-12 -.934E+02 -.518E+01 -.212E-21 0.657E+01 0.126E-03 0.469E-07 0.107E-02 -.377E+02 0.306E+02 -.469E+02 0.424E+02 -.330E+02 0.519E+02 -.466E+01 0.225E+01 -.494E+01 0.306E-03 -.470E-03 0.233E-05 0.377E+02 0.306E+02 0.469E+02 -.424E+02 -.330E+02 -.519E+02 0.466E+01 0.225E+01 0.494E+01 -.306E-03 -.470E-03 -.233E-05 0.377E+02 -.306E+02 0.469E+02 -.424E+02 0.330E+02 -.519E+02 0.466E+01 -.225E+01 0.494E+01 -.306E-03 0.470E-03 -.233E-05 -.377E+02 -.306E+02 -.469E+02 0.424E+02 0.330E+02 0.519E+02 -.466E+01 -.225E+01 -.494E+01 0.306E-03 0.470E-03 0.233E-05 0.448E+02 0.663E+02 0.211E+02 -.495E+02 -.726E+02 -.233E+02 0.463E+01 0.612E+01 0.219E+01 -.223E-03 -.279E-03 -.507E-03 -.448E+02 0.663E+02 -.211E+02 0.495E+02 -.726E+02 0.233E+02 -.463E+01 0.612E+01 -.219E+01 0.223E-03 -.279E-03 0.507E-03 -.448E+02 -.663E+02 -.211E+02 0.495E+02 0.726E+02 0.233E+02 -.463E+01 -.612E+01 -.219E+01 0.223E-03 0.279E-03 0.507E-03 0.448E+02 -.663E+02 0.211E+02 -.495E+02 0.726E+02 -.233E+02 0.463E+01 -.612E+01 0.219E+01 -.223E-03 0.279E-03 -.507E-03 -.694E+02 -.235E+02 0.290E+02 0.769E+02 0.241E+02 -.305E+02 -.746E+01 -.516E+00 0.156E+01 0.591E-03 -.365E-03 0.902E-03 0.694E+02 -.235E+02 -.290E+02 -.769E+02 0.241E+02 0.305E+02 0.746E+01 -.516E+00 -.156E+01 -.591E-03 -.365E-03 -.902E-03 0.694E+02 0.235E+02 -.290E+02 -.769E+02 -.241E+02 0.305E+02 0.746E+01 0.516E+00 -.156E+01 -.591E-03 0.365E-03 -.902E-03 -.694E+02 0.235E+02 0.290E+02 0.769E+02 -.241E+02 -.305E+02 -.746E+01 0.516E+00 0.156E+01 0.591E-03 0.365E-03 0.902E-03 0.495E+01 -.479E+02 -.283E+02 -.646E+01 0.525E+02 0.349E+02 0.158E+01 -.450E+01 -.661E+01 0.493E-03 -.364E-03 0.132E-02 -.495E+01 -.479E+02 0.283E+02 0.646E+01 0.525E+02 -.349E+02 -.158E+01 -.450E+01 0.661E+01 -.493E-03 -.364E-03 -.132E-02 -.495E+01 0.479E+02 0.283E+02 0.646E+01 -.525E+02 -.349E+02 -.158E+01 0.450E+01 0.661E+01 -.493E-03 0.364E-03 -.132E-02 0.495E+01 0.479E+02 -.283E+02 -.646E+01 -.525E+02 0.349E+02 0.158E+01 0.450E+01 -.661E+01 0.493E-03 0.364E-03 0.132E-02 -.691E+02 0.397E+02 0.342E+02 0.761E+02 -.430E+02 -.365E+02 -.710E+01 0.322E+01 0.221E+01 -.345E-03 -.175E-03 0.308E-03 0.691E+02 0.397E+02 -.342E+02 -.761E+02 -.430E+02 0.365E+02 0.710E+01 0.322E+01 -.221E+01 0.345E-03 -.175E-03 -.308E-03 0.691E+02 -.397E+02 -.342E+02 -.761E+02 0.430E+02 0.365E+02 0.710E+01 -.322E+01 -.221E+01 0.345E-03 0.175E-03 -.308E-03 -.691E+02 -.397E+02 0.342E+02 0.761E+02 0.430E+02 -.365E+02 -.710E+01 -.322E+01 0.221E+01 -.345E-03 0.175E-03 0.308E-03 0.193E+02 0.477E+02 -.245E+02 -.224E+02 -.525E+02 0.300E+02 0.324E+01 0.475E+01 -.564E+01 0.603E-03 -.691E-04 -.121E-03 -.193E+02 0.477E+02 0.245E+02 0.224E+02 -.525E+02 -.300E+02 -.324E+01 0.475E+01 0.564E+01 -.603E-03 -.690E-04 0.121E-03 -.193E+02 -.477E+02 0.245E+02 0.224E+02 0.525E+02 -.300E+02 -.324E+01 -.475E+01 0.564E+01 -.603E-03 0.691E-04 0.121E-03 0.193E+02 -.477E+02 -.245E+02 -.224E+02 0.525E+02 0.300E+02 0.324E+01 -.475E+01 -.564E+01 0.603E-03 0.690E-04 -.121E-03 -.655E+01 0.801E+02 -.344E+01 0.762E+01 -.877E+02 0.285E+01 -.117E+01 0.767E+01 0.521E+00 0.662E-06 0.739E-04 0.383E-03 0.655E+01 0.801E+02 0.344E+01 -.762E+01 -.877E+02 -.285E+01 0.117E+01 0.767E+01 -.521E+00 -.645E-06 0.739E-04 -.383E-03 0.655E+01 -.801E+02 0.344E+01 -.762E+01 0.877E+02 -.285E+01 0.117E+01 -.767E+01 -.521E+00 -.662E-06 -.739E-04 -.383E-03 -.655E+01 -.801E+02 -.344E+01 0.762E+01 0.877E+02 0.285E+01 -.117E+01 -.767E+01 0.521E+00 0.645E-06 -.739E-04 0.383E-03 0.437E+02 -.860E+01 0.187E+02 -.503E+02 0.101E+02 -.225E+02 0.661E+01 -.159E+01 0.379E+01 -.803E-04 -.312E-03 0.206E-03 -.437E+02 -.860E+01 -.187E+02 0.503E+02 0.101E+02 0.225E+02 -.661E+01 -.159E+01 -.379E+01 0.802E-04 -.312E-03 -.206E-03 -.437E+02 0.860E+01 -.187E+02 0.503E+02 -.101E+02 0.225E+02 -.661E+01 0.159E+01 -.379E+01 0.803E-04 0.312E-03 -.206E-03 0.437E+02 0.860E+01 0.187E+02 -.503E+02 -.101E+02 -.225E+02 0.661E+01 0.159E+01 0.379E+01 -.802E-04 0.312E-03 0.206E-03 -.586E+02 0.266E-06 0.187E+02 0.655E+02 0.884E-14 -.215E+02 -.691E+01 0.000E+00 0.283E+01 0.990E-03 0.447E-07 -.494E-03 0.586E+02 -.266E-06 -.187E+02 -.655E+02 -.217E-14 0.215E+02 0.691E+01 0.000E+00 -.283E+01 -.990E-03 -.447E-07 0.494E-03 0.847E+01 -.416E-07 -.803E+02 -.853E+01 0.360E-12 0.884E+02 0.881E-01 -.847E-21 -.812E+01 0.110E-02 0.361E-07 0.263E-03 -.847E+01 0.416E-07 0.803E+02 0.853E+01 0.372E-12 -.884E+02 -.881E-01 0.847E-21 0.812E+01 -.110E-02 -.361E-07 -.263E-03 ----------------------------------------------------------------------------------------------- 0.124E-09 -.127E-09 -.651E-10 -.187E-12 0.594E-12 -.114E-12 -.711E-14 -.124E-13 -.284E-13 0.145E-10 0.293E-11 -.168E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24644 0.00000 3.92351 -0.061807 0.000000 0.000344 5.40025 0.00000 5.40782 0.061807 0.000000 -0.000344 2.96510 0.00000 8.75554 -0.000521 0.000000 -0.010128 15.68158 0.00000 0.57580 0.000521 0.000000 0.010128 22.56172 5.04106 7.86267 0.009462 -0.001074 -0.010383 15.58280 5.04106 1.36312 -0.009462 -0.001074 0.010383 5.83388 3.11480 1.41589 -0.009462 0.001074 0.010383 12.81280 3.11480 7.91545 0.009462 0.001074 -0.010383 9.32334 0.00000 4.66567 0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.44888 4.07793 4.69206 0.000000 0.000000 -0.000000 14.19780 4.07793 4.63928 0.000000 0.000000 -0.000000 19.28734 4.05928 2.24210 -0.012130 0.075610 0.074211 18.85719 4.05928 6.98369 0.012130 0.075610 -0.074211 9.10827 4.09658 7.03647 0.012130 -0.075610 -0.074211 9.53842 4.09658 2.29487 -0.012130 -0.075610 0.074211 20.96853 5.43076 4.77161 -0.093843 -0.059732 0.004063 17.17600 5.43076 4.45418 0.093843 -0.059732 -0.004063 7.42708 2.72510 4.50695 0.093843 0.059732 -0.004063 11.21961 2.72510 4.82439 -0.093843 0.059732 0.004063 16.72380 2.73254 9.19730 0.002965 0.003478 0.012455 21.42072 2.73254 0.02849 -0.002965 0.003478 -0.012455 11.67181 5.42332 0.08126 -0.002965 -0.003478 -0.012455 6.97488 5.42332 9.25007 0.002965 -0.003478 0.012455 3.84077 0.00000 2.53798 0.020463 0.000000 0.014198 14.80592 0.00000 6.79336 -0.020463 0.000000 -0.014198 2.09777 0.00000 5.72297 -0.004148 0.000000 -0.056096 16.54892 0.00000 3.60837 0.004148 0.000000 0.056096 22.86724 6.36659 1.21342 0.055635 0.003668 -0.050863 15.27728 6.36659 8.01237 -0.055635 0.003668 0.050863 5.52836 1.78927 8.06515 -0.055635 -0.003668 0.050863 13.11832 1.78927 1.26619 0.055635 -0.003668 -0.050863 20.10786 3.79289 8.54373 0.074793 -0.027160 0.048786 18.03667 3.79289 0.68206 -0.074793 -0.027160 -0.048786 8.28775 4.36297 0.73483 -0.074793 0.027160 -0.048786 10.35894 4.36297 8.59650 0.074793 0.027160 0.048786 20.55301 4.37001 3.84218 0.052730 -0.061910 -0.029589 17.59152 4.37001 5.38361 -0.052730 -0.061910 0.029589 7.84260 3.78585 5.43638 -0.052730 0.061910 0.029589 10.80409 3.78585 3.89496 0.052730 0.061910 -0.029589 20.40515 5.17467 6.11909 -0.008950 0.026513 -0.000331 17.73938 5.17467 3.10670 0.008950 0.026513 0.000331 7.99046 2.98119 3.15947 0.008950 -0.026513 0.000331 10.65623 2.98119 6.17187 -0.008950 -0.026513 -0.000331 20.52790 6.76708 4.27064 0.015578 0.013702 0.009141 17.61662 6.76708 4.95515 -0.015578 0.013702 -0.009141 7.86770 1.38878 5.00792 -0.015578 -0.013702 -0.009141 10.77898 1.38878 4.32341 0.015578 -0.013702 0.009141 20.05002 1.39901 9.01309 -0.012335 -0.021984 -0.031933 18.09450 1.39901 0.21270 0.012335 -0.021984 0.031933 8.34558 6.75685 0.26547 0.012335 0.021984 0.031933 10.30111 6.75685 9.06586 -0.012335 0.021984 -0.031933 20.89289 3.02631 1.39723 0.059908 -0.069447 0.086398 17.25163 3.02631 7.82856 -0.059908 -0.069447 -0.086398 7.50272 5.12955 7.88133 -0.059908 0.069447 -0.086398 11.14397 5.12955 1.45000 0.059908 0.069447 0.086398 22.45862 5.48707 4.87636 -0.069953 0.003155 -0.042231 15.68591 5.48707 4.34943 0.069953 0.003155 0.042231 5.93699 2.66879 4.40220 0.069953 -0.003155 0.042231 12.70970 2.66879 4.92914 -0.069953 -0.003155 -0.042231 3.39246 2.67388 0.15145 0.025645 0.060460 -0.024235 15.25423 2.67388 9.17988 -0.025645 0.060460 0.024235 25.00315 5.48198 9.12711 -0.025645 -0.060460 0.024235 13.14138 5.48198 0.09868 0.025645 -0.060460 -0.024235 0.69962 0.00000 2.22231 0.167248 0.000000 -0.045059 17.94707 0.00000 7.10902 -0.167248 0.000000 0.045059 9.68093 0.00000 6.72229 0.048637 0.000000 0.047488 8.96576 0.00000 2.60905 -0.048637 0.000000 -0.047488 3.54388 2.84837 6.12494 -0.030001 0.131607 -0.041726 15.10281 2.84837 3.20640 0.030001 0.131607 0.041726 24.85172 5.30749 3.15362 0.030001 -0.131607 0.041726 13.29280 5.30749 6.07217 -0.030001 -0.131607 -0.041726 19.87806 5.87465 1.46936 -0.058494 -0.050299 -0.008412 18.26646 5.87465 7.75643 0.058494 -0.050299 0.008412 8.51754 2.28121 7.80921 0.058494 0.050299 0.008412 10.12914 2.28121 1.52213 -0.058494 0.050299 -0.008412 19.30251 2.20533 6.21503 0.070433 0.024978 -0.018676 18.84201 2.20533 3.01076 -0.070433 0.024978 0.018676 9.09309 5.95053 3.06354 -0.070433 -0.024978 0.018676 9.55359 5.95053 6.26780 0.070433 -0.024978 -0.018676 3.53705 3.01476 3.20835 -0.037244 0.036358 -0.014371 15.10964 3.01476 6.12299 0.037244 0.036358 0.014371 24.85856 5.14110 6.07022 0.037244 -0.036358 0.014371 13.28597 5.14110 3.15557 -0.037244 -0.036358 -0.014371 11.99159 0.00000 7.88490 -0.017962 0.000000 0.003589 6.65509 0.00000 1.44643 0.017962 0.000000 -0.003589 1.69535 0.00000 2.23352 -0.066318 0.000000 -0.085983 16.95133 0.00000 7.09781 0.066318 0.000000 0.085983 0.46771 0.00000 3.17580 0.057607 0.000000 -0.082068 18.17898 0.00000 6.15554 -0.057607 0.000000 0.082068 10.60370 0.00000 7.13519 0.028772 0.000000 -0.119834 8.04299 0.00000 2.19614 -0.028772 0.000000 0.119834 9.08079 0.00000 7.48963 0.039106 0.000000 -0.015588 9.56590 0.00000 1.84171 -0.039106 0.000000 0.015588 4.18988 2.50716 6.81239 0.042025 -0.078839 0.044402 14.45681 2.50716 2.51895 -0.042025 -0.078839 -0.044402 24.20573 5.64870 2.46617 -0.042025 0.078839 -0.044402 13.93880 5.64870 6.75962 0.042025 0.078839 0.044402 2.98664 2.08090 5.86520 0.008411 -0.080698 -0.005271 15.66005 2.08090 3.46614 -0.008411 -0.080698 0.005271 25.40897 6.07496 3.41336 -0.008411 0.080698 0.005271 12.73556 6.07496 5.81243 0.008411 0.080698 -0.005271 20.85120 5.95257 1.29311 0.055147 -0.011718 0.006512 17.29333 5.95257 7.93268 -0.055147 -0.011718 -0.006512 7.54441 2.20329 7.98545 -0.055147 0.011718 -0.006512 11.10228 2.20329 1.34588 0.055147 0.011718 0.006512 19.71447 6.42116 2.26710 0.069903 0.013261 0.011564 18.43006 6.42116 6.95869 -0.069903 0.013261 -0.011564 8.68114 1.73470 7.01146 -0.069903 -0.013261 -0.011564 9.96555 1.73470 2.31988 0.069903 -0.013261 0.011564 20.16418 1.80735 5.96847 -0.048508 -0.002565 -0.027401 17.98034 1.80735 3.25732 0.048508 -0.002565 0.027401 8.23142 6.34851 3.31009 0.048508 0.002565 0.027401 10.41526 6.34851 6.02124 -0.048508 0.002565 -0.027401 18.92931 1.61041 6.90421 0.063960 0.026447 -0.105284 19.21522 1.61041 2.32158 -0.063960 0.026447 0.105284 9.46630 6.54545 2.37435 -0.063960 -0.026447 0.105284 9.18039 6.54545 6.95699 0.063960 -0.026447 -0.105284 3.67462 2.03882 3.13490 -0.066126 0.063620 -0.047830 14.97207 2.03882 6.19644 0.066126 0.063620 0.047830 24.72099 6.11704 6.14366 0.066126 -0.063620 0.047830 13.42354 6.11704 3.08213 -0.066126 -0.063620 -0.047830 22.19110 3.19939 2.61525 0.060801 -0.047838 0.013950 15.95343 3.19939 6.61055 -0.060801 -0.047838 -0.013950 6.20451 4.95647 6.66332 -0.060801 0.047838 -0.013950 12.44218 4.95647 2.66802 0.060801 0.047838 0.013950 12.92225 0.00000 7.53608 -0.016513 0.000000 0.081898 5.72444 0.00000 1.79526 0.016513 0.000000 -0.081898 12.01002 0.00000 8.86657 0.036848 0.000000 -0.015853 6.63667 0.00000 0.46477 -0.036848 0.000000 0.015853 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2952032473 eV energy without entropy= -688.2952032473 energy(sigma->0) = -688.29520325 d Force = 0.1686046E-01[ 0.123E-01, 0.214E-01] d Energy = 0.1669597E-01 0.164E-03 d Force = 0.5678079E+01[ 0.571E+01, 0.564E+01] d Ewald = 0.6216453E+01-0.538E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016696 1 .order -0.016555 -0.021018 -0.012091 (g-gl).g = 0.829E-01 g.g = 0.824E-01 gl.gl = 0.104E+00 g(Force) = 0.809E-01 g(Stress)= 0.143E-02 ortho =-0.259E-02 gamma = 0.79573 trial = 0.26175 opt step = 0.55666 (harmonic = 0.61624) maximal distance =0.03183892 next E = -688.302217 (d E = -0.02371) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.9677140E-02 (-0.7076184E+00) number of electron 560.0000026 magnetization augmentation part 35.1645309 magnetization free energy = -0.675915058287E+03 energy without entropy= -0.675915058287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1415562E-01 (-0.1651021E-01) number of electron 560.0000026 magnetization augmentation part 35.1656780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9104 0.9104 free energy = -0.675929213911E+03 energy without entropy= -0.675929213911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1053343E-02 (-0.3509248E-03) number of electron 560.0000026 magnetization augmentation part 35.1654918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 1.0636 1.8149 free energy = -0.675928160568E+03 energy without entropy= -0.675928160568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1680374E-03 (-0.2645195E-03) number of electron 560.0000026 magnetization augmentation part 35.1654941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4383 2.2895 1.0127 1.0127 free energy = -0.675927992531E+03 energy without entropy= -0.675927992531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.8954274E-05 (-0.4310890E-04) number of electron 560.0000026 magnetization augmentation part 35.1656083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 2.5443 0.8299 1.0928 1.0928 free energy = -0.675928001485E+03 energy without entropy= -0.675928001485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5238369E-05 (-0.1010134E-04) number of electron 560.0000026 magnetization augmentation part 35.1654985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3768 2.5333 1.0726 1.0726 1.1027 1.1027 free energy = -0.675928006723E+03 energy without entropy= -0.675928006723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4220659E-05 (-0.1088147E-05) number of electron 560.0000026 magnetization augmentation part 35.1654985 magnetization free energy = -0.675928002503E+03 energy without entropy= -0.675928002503E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2645 2 -35.2645 3 -35.0303 4 -35.0303 5 -34.8830 6 -34.8830 7 -34.8830 8 -34.8830 9 -39.0084 10 -39.5826 11 -38.8434 12 -38.8434 13 -38.7231 14 -38.7231 15 -38.7231 16 -38.7231 17 -94.9045 18 -94.9045 19 -94.9045 20 -94.9045 21 -94.7632 22 -94.7632 23 -94.7632 24 -94.7632 25 -93.8758 26 -93.8758 27 -93.5036 28 -93.5036 29 -93.2061 30 -93.2061 31 -93.2061 32 -93.2061 33 -74.2999 34 -74.2999 35 -74.2999 36 -74.2999 37 -74.3588 38 -74.3588 39 -74.3588 40 -74.3588 41 -74.4068 42 -74.4068 43 -74.4068 44 -74.4068 45 -74.5363 46 -74.5363 47 -74.5363 48 -74.5363 49 -74.4907 50 -74.4907 51 -74.4907 52 -74.4907 53 -74.4559 54 -74.4559 55 -74.4559 56 -74.4559 57 -74.5212 58 -74.5212 59 -74.5212 60 -74.5212 61 -74.0753 62 -74.0753 63 -74.0753 64 -74.0753 65 -75.7578 66 -75.7578 67 -75.1951 68 -75.1951 69 -75.1191 70 -75.1191 71 -75.1191 72 -75.1191 73 -74.6415 74 -74.6415 75 -74.6415 76 -74.6415 77 -74.9793 78 -74.9793 79 -74.9793 80 -74.9793 81 -74.9489 82 -74.9489 83 -74.9489 84 -74.9489 85 -75.1343 86 -75.1343 87 -38.9263 88 -38.9263 89 -39.4899 90 -39.4899 91 -38.0434 92 -38.0434 93 -39.3380 94 -39.3380 95 -38.2293 96 -38.2294 97 -38.2293 98 -38.2294 99 -38.7825 100 -38.7825 101 -38.7825 102 -38.7825 103 -37.9252 104 -37.9252 105 -37.9252 106 -37.9252 107 -38.4763 108 -38.4763 109 -38.4763 110 -38.4763 111 -38.6522 112 -38.6523 113 -38.6522 114 -38.6523 115 -38.6355 116 -38.6355 117 -38.6355 118 -38.6355 119 -38.5144 120 -38.5144 121 -38.5144 122 -38.5144 123 -38.1725 124 -38.1726 125 -38.1725 126 -38.1726 127 -38.5813 128 -38.5813 129 -38.7567 130 -38.7567 E-fermi : -0.1765 XC(G=0): -8.6237 alpha+bet : -7.8549 Fermi energy: -0.1765126828 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9890 2.00000 2 -27.9890 2.00000 3 -27.7691 2.00000 4 -27.7691 2.00000 5 -27.6192 2.00000 6 -27.6192 2.00000 7 -27.6121 2.00000 8 -27.6121 2.00000 9 -23.3416 2.00000 10 -23.3308 2.00000 11 -23.2757 2.00000 12 -23.2722 2.00000 13 -23.2269 2.00000 14 -23.2196 2.00000 15 -23.1634 2.00000 16 -23.1574 2.00000 17 -20.4828 2.00000 18 -20.4740 2.00000 19 -20.1446 2.00000 20 -20.1285 2.00000 21 -19.8329 2.00000 22 -19.8290 2.00000 23 -19.7547 2.00000 24 -19.7492 2.00000 25 -19.7257 2.00000 26 -19.7201 2.00000 27 -19.6630 2.00000 28 -19.6412 2.00000 29 -19.6317 2.00000 30 -19.6297 2.00000 31 -19.6251 2.00000 32 -19.5900 2.00000 33 -19.5810 2.00000 34 -19.5684 2.00000 35 -19.4339 2.00000 36 -19.4206 2.00000 37 -19.3045 2.00000 38 -19.3028 2.00000 39 -19.1773 2.00000 40 -19.1494 2.00000 41 -19.1129 2.00000 42 -19.1110 2.00000 43 -19.1088 2.00000 44 -19.0947 2.00000 45 -19.0646 2.00000 46 -19.0501 2.00000 47 -19.0474 2.00000 48 -19.0358 2.00000 49 -19.0347 2.00000 50 -19.0239 2.00000 51 -19.0135 2.00000 52 -19.0006 2.00000 53 -18.9846 2.00000 54 -18.9768 2.00000 55 -18.9755 2.00000 56 -18.9590 2.00000 57 -18.9405 2.00000 58 -18.9398 2.00000 59 -18.8785 2.00000 60 -18.8601 2.00000 61 -18.8206 2.00000 62 -18.8048 2.00000 63 -13.5365 2.00000 64 -13.5353 2.00000 65 -13.0563 2.00000 66 -13.0560 2.00000 67 -12.9583 2.00000 68 -12.9561 2.00000 69 -12.8272 2.00000 70 -12.8263 2.00000 71 -11.5097 2.00000 72 -11.5097 2.00000 73 -11.4925 2.00000 74 -11.4900 2.00000 75 -11.4635 2.00000 76 -11.4634 2.00000 77 -11.3057 2.00000 78 -11.3037 2.00000 79 -11.2758 2.00000 80 -11.2723 2.00000 81 -11.2654 2.00000 82 -11.2635 2.00000 83 -11.2142 2.00000 84 -11.2085 2.00000 85 -11.1695 2.00000 86 -11.1653 2.00000 87 -11.1338 2.00000 88 -11.1317 2.00000 89 -11.1187 2.00000 90 -11.1171 2.00000 91 -11.1164 2.00000 92 -11.1126 2.00000 93 -11.0998 2.00000 94 -11.0997 2.00000 95 -9.4809 2.00000 96 -9.2908 2.00000 97 -9.2421 2.00000 98 -9.1706 2.00000 99 -9.0488 2.00000 100 -8.8685 2.00000 101 -8.8469 2.00000 102 -8.7185 2.00000 103 -8.2705 2.00000 104 -8.2485 2.00000 105 -8.0427 2.00000 106 -8.0187 2.00000 107 -7.8142 2.00000 108 -7.7964 2.00000 109 -7.7839 2.00000 110 -7.7461 2.00000 111 -7.6516 2.00000 112 -7.6477 2.00000 113 -7.5912 2.00000 114 -7.5633 2.00000 115 -7.5584 2.00000 116 -7.5206 2.00000 117 -7.5099 2.00000 118 -7.4591 2.00000 119 -7.3997 2.00000 120 -7.3910 2.00000 121 -7.2885 2.00000 122 -7.2779 2.00000 123 -7.2067 2.00000 124 -7.0929 2.00000 125 -7.0185 2.00000 126 -7.0100 2.00000 127 -6.9582 2.00000 128 -6.9041 2.00000 129 -6.8099 2.00000 130 -6.7325 2.00000 131 -6.6128 2.00000 132 -6.5990 2.00000 133 -6.5957 2.00000 134 -6.5660 2.00000 135 -6.5463 2.00000 136 -6.4623 2.00000 137 -6.4185 2.00000 138 -6.3524 2.00000 139 -6.3001 2.00000 140 -6.2550 2.00000 141 -6.2326 2.00000 142 -6.2082 2.00000 143 -6.1412 2.00000 144 -6.1302 2.00000 145 -6.0290 2.00000 146 -6.0087 2.00000 147 -5.8277 2.00000 148 -5.7778 2.00000 149 -5.4904 2.00000 150 -5.4816 2.00000 151 -5.3857 2.00000 152 -5.3037 2.00000 153 -5.2880 2.00000 154 -5.2789 2.00000 155 -4.9337 2.00000 156 -4.8651 2.00000 157 -4.8533 2.00000 158 -4.6688 2.00000 159 -4.6122 2.00000 160 -4.5749 2.00000 161 -4.5247 2.00000 162 -4.4304 2.00000 163 -4.4166 2.00000 164 -4.2556 2.00000 165 -4.2391 2.00000 166 -4.2016 2.00000 167 -4.0525 2.00000 168 -4.0369 2.00000 169 -3.8686 2.00000 170 -3.7149 2.00000 171 -3.6353 2.00000 172 -3.6245 2.00000 173 -3.5274 2.00000 174 -3.5193 2.00000 175 -3.5117 2.00000 176 -3.4950 2.00000 177 -3.4669 2.00000 178 -3.4140 2.00000 179 -3.4079 2.00000 180 -3.3936 2.00000 181 -3.3632 2.00000 182 -3.3199 2.00000 183 -3.2677 2.00000 184 -3.2540 2.00000 185 -3.2528 2.00000 186 -3.2142 2.00000 187 -3.1729 2.00000 188 -3.1260 2.00000 189 -3.0927 2.00000 190 -3.0626 2.00000 191 -3.0369 2.00000 192 -3.0149 2.00000 193 -3.0145 2.00000 194 -2.9843 2.00000 195 -2.9617 2.00000 196 -2.9203 2.00000 197 -2.9010 2.00000 198 -2.8330 2.00000 199 -2.8160 2.00000 200 -2.7895 2.00000 201 -2.7677 2.00000 202 -2.6865 2.00000 203 -2.6272 2.00000 204 -2.6263 2.00000 205 -2.6100 2.00000 206 -2.5834 2.00000 207 -2.5702 2.00000 208 -2.4985 2.00000 209 -2.4720 2.00000 210 -2.4284 2.00000 211 -2.3980 2.00000 212 -2.3361 2.00000 213 -2.3278 2.00000 214 -2.3014 2.00000 215 -2.2902 2.00000 216 -2.2740 2.00000 217 -2.2438 2.00000 218 -2.1774 2.00000 219 -2.0487 2.00000 220 -2.0410 2.00000 221 -2.0256 2.00000 222 -1.9545 2.00000 223 -1.8846 2.00000 224 -1.8325 2.00000 225 -1.8007 2.00000 226 -1.7930 2.00000 227 -1.7537 2.00000 228 -1.7387 2.00000 229 -1.6989 2.00000 230 -1.6636 2.00000 231 -1.6523 2.00000 232 -1.6254 2.00000 233 -1.6002 2.00000 234 -1.5863 2.00000 235 -1.5792 2.00000 236 -1.5088 2.00000 237 -1.5040 2.00000 238 -1.4103 2.00000 239 -1.3937 2.00000 240 -1.3607 2.00000 241 -1.3578 2.00000 242 -1.3322 2.00000 243 -1.2565 2.00000 244 -1.2469 2.00000 245 -1.2057 2.00000 246 -1.1419 2.00000 247 -1.1417 2.00000 248 -1.1284 2.00000 249 -1.0837 2.00000 250 -1.0815 2.00000 251 -1.0400 2.00000 252 -1.0123 2.00000 253 -1.0097 2.00000 254 -1.0020 2.00000 255 -0.9958 2.00000 256 -0.9630 2.00000 257 -0.9384 2.00000 258 -0.9301 2.00000 259 -0.9154 2.00000 260 -0.9086 2.00000 261 -0.9050 2.00000 262 -0.8838 2.00000 263 -0.8808 2.00000 264 -0.8557 2.00000 265 -0.8397 2.00000 266 -0.8124 2.00000 267 -0.7890 2.00000 268 -0.7863 2.00000 269 -0.7546 2.00000 270 -0.7426 2.00000 271 -0.7400 2.00000 272 -0.7393 2.00000 273 -0.7009 2.00000 274 -0.6855 2.00000 275 -0.6207 2.00000 276 -0.5876 2.00000 277 -0.5871 2.00000 278 -0.5831 2.00000 279 -0.4850 2.00000 280 -0.4615 2.00000 281 4.5532 0.00000 282 5.5698 0.00000 283 5.8041 0.00000 284 6.2054 0.00000 285 6.3388 0.00000 286 6.4903 0.00000 287 6.5479 0.00000 288 6.6328 0.00000 289 6.6864 0.00000 290 6.7559 0.00000 291 7.0225 0.00000 292 7.0315 0.00000 293 7.0412 0.00000 294 7.1516 0.00000 295 7.2380 0.00000 296 7.2920 0.00000 297 7.3777 0.00000 298 7.3940 0.00000 299 7.4947 0.00000 300 7.5632 0.00000 301 7.6478 0.00000 302 7.6737 0.00000 303 7.6942 0.00000 304 7.7445 0.00000 305 7.7527 0.00000 306 7.8202 0.00000 307 7.8774 0.00000 308 7.9142 0.00000 309 7.9320 0.00000 310 7.9482 0.00000 311 7.9759 0.00000 312 8.0569 0.00000 313 8.0769 0.00000 314 8.0925 0.00000 315 8.1675 0.00000 316 8.1822 0.00000 317 8.1951 0.00000 318 8.2033 0.00000 319 8.2043 0.00000 320 8.2298 0.00000 321 8.2483 0.00000 322 8.2533 0.00000 323 8.3708 0.00000 324 8.3935 0.00000 325 8.4148 0.00000 326 8.4599 0.00000 327 8.4718 0.00000 328 8.4825 0.00000 329 8.4963 0.00000 330 8.6319 0.00000 331 8.6893 0.00000 332 8.7130 0.00000 333 8.7296 0.00000 334 8.7361 0.00000 335 8.7909 0.00000 336 8.7935 0.00000 337 8.8034 0.00000 338 8.8295 0.00000 339 8.8367 0.00000 340 8.8791 0.00000 341 8.9144 0.00000 342 8.9627 0.00000 343 8.9660 0.00000 344 8.9922 0.00000 345 9.0552 0.00000 346 9.0704 0.00000 347 9.0753 0.00000 348 9.0858 0.00000 349 9.1242 0.00000 350 9.1597 0.00000 351 9.2024 0.00000 352 9.2383 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9890 2.00000 2 -27.9890 2.00000 3 -27.7691 2.00000 4 -27.7691 2.00000 5 -27.6192 2.00000 6 -27.6192 2.00000 7 -27.6121 2.00000 8 -27.6121 2.00000 9 -23.3406 2.00000 10 -23.3318 2.00000 11 -23.2766 2.00000 12 -23.2712 2.00000 13 -23.2274 2.00000 14 -23.2191 2.00000 15 -23.1627 2.00000 16 -23.1581 2.00000 17 -20.4828 2.00000 18 -20.4740 2.00000 19 -20.1446 2.00000 20 -20.1286 2.00000 21 -19.8312 2.00000 22 -19.8309 2.00000 23 -19.7521 2.00000 24 -19.7504 2.00000 25 -19.7248 2.00000 26 -19.7239 2.00000 27 -19.6564 2.00000 28 -19.6364 2.00000 29 -19.6350 2.00000 30 -19.6328 2.00000 31 -19.6213 2.00000 32 -19.6087 2.00000 33 -19.5730 2.00000 34 -19.5654 2.00000 35 -19.4319 2.00000 36 -19.4217 2.00000 37 -19.3047 2.00000 38 -19.3010 2.00000 39 -19.1764 2.00000 40 -19.1569 2.00000 41 -19.1183 2.00000 42 -19.1118 2.00000 43 -19.1056 2.00000 44 -19.0896 2.00000 45 -19.0543 2.00000 46 -19.0521 2.00000 47 -19.0463 2.00000 48 -19.0445 2.00000 49 -19.0357 2.00000 50 -19.0198 2.00000 51 -19.0119 2.00000 52 -18.9982 2.00000 53 -18.9850 2.00000 54 -18.9792 2.00000 55 -18.9781 2.00000 56 -18.9605 2.00000 57 -18.9394 2.00000 58 -18.9393 2.00000 59 -18.8776 2.00000 60 -18.8606 2.00000 61 -18.8213 2.00000 62 -18.8044 2.00000 63 -13.5359 2.00000 64 -13.5359 2.00000 65 -13.0566 2.00000 66 -13.0556 2.00000 67 -12.9577 2.00000 68 -12.9568 2.00000 69 -12.8271 2.00000 70 -12.8262 2.00000 71 -11.5100 2.00000 72 -11.5096 2.00000 73 -11.4917 2.00000 74 -11.4908 2.00000 75 -11.4635 2.00000 76 -11.4634 2.00000 77 -11.3047 2.00000 78 -11.3046 2.00000 79 -11.2753 2.00000 80 -11.2745 2.00000 81 -11.2644 2.00000 82 -11.2637 2.00000 83 -11.2115 2.00000 84 -11.2114 2.00000 85 -11.1673 2.00000 86 -11.1671 2.00000 87 -11.1329 2.00000 88 -11.1328 2.00000 89 -11.1188 2.00000 90 -11.1181 2.00000 91 -11.1143 2.00000 92 -11.1140 2.00000 93 -11.0998 2.00000 94 -11.0997 2.00000 95 -9.4419 2.00000 96 -9.3834 2.00000 97 -9.2038 2.00000 98 -9.1297 2.00000 99 -9.0287 2.00000 100 -8.9492 2.00000 101 -8.7977 2.00000 102 -8.7372 2.00000 103 -8.2705 2.00000 104 -8.2495 2.00000 105 -8.0410 2.00000 106 -8.0164 2.00000 107 -7.8083 2.00000 108 -7.7957 2.00000 109 -7.7846 2.00000 110 -7.7526 2.00000 111 -7.6516 2.00000 112 -7.6466 2.00000 113 -7.5795 2.00000 114 -7.5795 2.00000 115 -7.5302 2.00000 116 -7.5201 2.00000 117 -7.4892 2.00000 118 -7.4824 2.00000 119 -7.4085 2.00000 120 -7.3855 2.00000 121 -7.2920 2.00000 122 -7.2253 2.00000 123 -7.2204 2.00000 124 -7.1313 2.00000 125 -7.0909 2.00000 126 -7.0043 2.00000 127 -6.9732 2.00000 128 -6.9090 2.00000 129 -6.7144 2.00000 130 -6.7008 2.00000 131 -6.6722 2.00000 132 -6.6276 2.00000 133 -6.5640 2.00000 134 -6.5535 2.00000 135 -6.5042 2.00000 136 -6.4808 2.00000 137 -6.4221 2.00000 138 -6.4066 2.00000 139 -6.2709 2.00000 140 -6.2610 2.00000 141 -6.2364 2.00000 142 -6.2137 2.00000 143 -6.1335 2.00000 144 -6.1322 2.00000 145 -6.0338 2.00000 146 -5.9998 2.00000 147 -5.8194 2.00000 148 -5.7880 2.00000 149 -5.4814 2.00000 150 -5.4802 2.00000 151 -5.3857 2.00000 152 -5.3012 2.00000 153 -5.2971 2.00000 154 -5.2902 2.00000 155 -4.8990 2.00000 156 -4.8902 2.00000 157 -4.7936 2.00000 158 -4.7371 2.00000 159 -4.6277 2.00000 160 -4.5407 2.00000 161 -4.5048 2.00000 162 -4.4474 2.00000 163 -4.4245 2.00000 164 -4.2657 2.00000 165 -4.2269 2.00000 166 -4.2140 2.00000 167 -4.0587 2.00000 168 -4.0300 2.00000 169 -3.8765 2.00000 170 -3.7193 2.00000 171 -3.6129 2.00000 172 -3.6091 2.00000 173 -3.5686 2.00000 174 -3.5282 2.00000 175 -3.4954 2.00000 176 -3.4930 2.00000 177 -3.4501 2.00000 178 -3.4444 2.00000 179 -3.4215 2.00000 180 -3.4205 2.00000 181 -3.3350 2.00000 182 -3.3193 2.00000 183 -3.2798 2.00000 184 -3.2319 2.00000 185 -3.1998 2.00000 186 -3.1976 2.00000 187 -3.1636 2.00000 188 -3.1418 2.00000 189 -3.1093 2.00000 190 -3.0847 2.00000 191 -3.0519 2.00000 192 -3.0223 2.00000 193 -3.0003 2.00000 194 -2.9619 2.00000 195 -2.9447 2.00000 196 -2.9312 2.00000 197 -2.9146 2.00000 198 -2.9043 2.00000 199 -2.8252 2.00000 200 -2.7829 2.00000 201 -2.7003 2.00000 202 -2.6831 2.00000 203 -2.6275 2.00000 204 -2.6239 2.00000 205 -2.6139 2.00000 206 -2.6051 2.00000 207 -2.5206 2.00000 208 -2.5058 2.00000 209 -2.4704 2.00000 210 -2.4331 2.00000 211 -2.3630 2.00000 212 -2.3593 2.00000 213 -2.3372 2.00000 214 -2.2951 2.00000 215 -2.2707 2.00000 216 -2.2639 2.00000 217 -2.2584 2.00000 218 -2.2059 2.00000 219 -2.0578 2.00000 220 -2.0316 2.00000 221 -2.0102 2.00000 222 -1.9992 2.00000 223 -1.8604 2.00000 224 -1.8178 2.00000 225 -1.8158 2.00000 226 -1.7730 2.00000 227 -1.7688 2.00000 228 -1.6996 2.00000 229 -1.6913 2.00000 230 -1.6633 2.00000 231 -1.6617 2.00000 232 -1.6606 2.00000 233 -1.6101 2.00000 234 -1.5864 2.00000 235 -1.5462 2.00000 236 -1.5374 2.00000 237 -1.5045 2.00000 238 -1.4172 2.00000 239 -1.3950 2.00000 240 -1.3700 2.00000 241 -1.3371 2.00000 242 -1.3282 2.00000 243 -1.2663 2.00000 244 -1.2618 2.00000 245 -1.2213 2.00000 246 -1.1505 2.00000 247 -1.1270 2.00000 248 -1.1107 2.00000 249 -1.0786 2.00000 250 -1.0579 2.00000 251 -1.0525 2.00000 252 -1.0283 2.00000 253 -1.0096 2.00000 254 -1.0094 2.00000 255 -0.9823 2.00000 256 -0.9696 2.00000 257 -0.9534 2.00000 258 -0.9310 2.00000 259 -0.9063 2.00000 260 -0.9022 2.00000 261 -0.8995 2.00000 262 -0.8888 2.00000 263 -0.8669 2.00000 264 -0.8449 2.00000 265 -0.8146 2.00000 266 -0.8080 2.00000 267 -0.8044 2.00000 268 -0.7928 2.00000 269 -0.7785 2.00000 270 -0.7494 2.00000 271 -0.7371 2.00000 272 -0.7223 2.00000 273 -0.7114 2.00000 274 -0.7004 2.00000 275 -0.6434 2.00000 276 -0.5935 2.00000 277 -0.5829 2.00000 278 -0.5467 2.00000 279 -0.4887 2.00000 280 -0.4732 2.00000 281 4.8771 0.00000 282 5.0573 0.00000 283 5.9364 0.00000 284 6.0842 0.00000 285 6.3578 0.00000 286 6.4107 0.00000 287 6.5187 0.00000 288 6.6638 0.00000 289 6.7470 0.00000 290 6.9280 0.00000 291 6.9606 0.00000 292 7.0875 0.00000 293 7.1896 0.00000 294 7.1932 0.00000 295 7.2902 0.00000 296 7.3305 0.00000 297 7.3528 0.00000 298 7.4546 0.00000 299 7.5063 0.00000 300 7.5331 0.00000 301 7.5872 0.00000 302 7.6276 0.00000 303 7.6805 0.00000 304 7.7118 0.00000 305 7.7391 0.00000 306 7.7809 0.00000 307 7.8361 0.00000 308 7.9016 0.00000 309 7.9488 0.00000 310 7.9720 0.00000 311 7.9748 0.00000 312 8.0234 0.00000 313 8.0511 0.00000 314 8.0852 0.00000 315 8.1251 0.00000 316 8.1452 0.00000 317 8.1720 0.00000 318 8.1983 0.00000 319 8.2013 0.00000 320 8.2380 0.00000 321 8.2814 0.00000 322 8.2839 0.00000 323 8.4096 0.00000 324 8.4131 0.00000 325 8.4600 0.00000 326 8.4719 0.00000 327 8.4910 0.00000 328 8.4932 0.00000 329 8.5488 0.00000 330 8.5804 0.00000 331 8.6017 0.00000 332 8.6449 0.00000 333 8.6953 0.00000 334 8.7274 0.00000 335 8.7421 0.00000 336 8.7788 0.00000 337 8.7922 0.00000 338 8.8343 0.00000 339 8.8632 0.00000 340 8.8708 0.00000 341 8.9377 0.00000 342 8.9398 0.00000 343 8.9568 0.00000 344 9.0018 0.00000 345 9.0634 0.00000 346 9.0903 0.00000 347 9.1167 0.00000 348 9.1443 0.00000 349 9.1769 0.00000 350 9.1853 0.00000 351 9.1942 0.00000 352 9.2092 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9890 2.00000 2 -27.9890 2.00000 3 -27.7691 2.00000 4 -27.7691 2.00000 5 -27.6192 2.00000 6 -27.6192 2.00000 7 -27.6121 2.00000 8 -27.6121 2.00000 9 -23.3397 2.00000 10 -23.3327 2.00000 11 -23.2777 2.00000 12 -23.2702 2.00000 13 -23.2280 2.00000 14 -23.2185 2.00000 15 -23.1622 2.00000 16 -23.1587 2.00000 17 -20.4828 2.00000 18 -20.4741 2.00000 19 -20.1445 2.00000 20 -20.1286 2.00000 21 -19.8313 2.00000 22 -19.8311 2.00000 23 -19.7513 2.00000 24 -19.7496 2.00000 25 -19.7277 2.00000 26 -19.7237 2.00000 27 -19.6547 2.00000 28 -19.6448 2.00000 29 -19.6308 2.00000 30 -19.6245 2.00000 31 -19.6226 2.00000 32 -19.6125 2.00000 33 -19.5782 2.00000 34 -19.5596 2.00000 35 -19.4319 2.00000 36 -19.4223 2.00000 37 -19.3059 2.00000 38 -19.2998 2.00000 39 -19.1748 2.00000 40 -19.1611 2.00000 41 -19.1259 2.00000 42 -19.1133 2.00000 43 -19.0943 2.00000 44 -19.0825 2.00000 45 -19.0674 2.00000 46 -19.0521 2.00000 47 -19.0501 2.00000 48 -19.0342 2.00000 49 -19.0310 2.00000 50 -19.0243 2.00000 51 -19.0073 2.00000 52 -19.0016 2.00000 53 -18.9930 2.00000 54 -18.9796 2.00000 55 -18.9707 2.00000 56 -18.9606 2.00000 57 -18.9402 2.00000 58 -18.9401 2.00000 59 -18.8765 2.00000 60 -18.8613 2.00000 61 -18.8221 2.00000 62 -18.8039 2.00000 63 -13.5364 2.00000 64 -13.5354 2.00000 65 -13.0570 2.00000 66 -13.0553 2.00000 67 -12.9574 2.00000 68 -12.9569 2.00000 69 -12.8279 2.00000 70 -12.8252 2.00000 71 -11.5104 2.00000 72 -11.5094 2.00000 73 -11.4915 2.00000 74 -11.4910 2.00000 75 -11.4635 2.00000 76 -11.4634 2.00000 77 -11.3055 2.00000 78 -11.3038 2.00000 79 -11.2750 2.00000 80 -11.2738 2.00000 81 -11.2649 2.00000 82 -11.2647 2.00000 83 -11.2145 2.00000 84 -11.2079 2.00000 85 -11.1690 2.00000 86 -11.1667 2.00000 87 -11.1342 2.00000 88 -11.1313 2.00000 89 -11.1185 2.00000 90 -11.1177 2.00000 91 -11.1170 2.00000 92 -11.1119 2.00000 93 -11.1001 2.00000 94 -11.0996 2.00000 95 -9.4848 2.00000 96 -9.2745 2.00000 97 -9.2177 2.00000 98 -9.1338 2.00000 99 -9.0846 2.00000 100 -8.9229 2.00000 101 -8.9025 2.00000 102 -8.6412 2.00000 103 -8.2703 2.00000 104 -8.2536 2.00000 105 -8.0434 2.00000 106 -8.0156 2.00000 107 -7.8016 2.00000 108 -7.7996 2.00000 109 -7.7801 2.00000 110 -7.7678 2.00000 111 -7.6622 2.00000 112 -7.6059 2.00000 113 -7.5964 2.00000 114 -7.5711 2.00000 115 -7.5380 2.00000 116 -7.5041 2.00000 117 -7.5000 2.00000 118 -7.4927 2.00000 119 -7.3970 2.00000 120 -7.3886 2.00000 121 -7.2956 2.00000 122 -7.2600 2.00000 123 -7.2434 2.00000 124 -7.1007 2.00000 125 -7.0799 2.00000 126 -6.9866 2.00000 127 -6.9814 2.00000 128 -6.8624 2.00000 129 -6.8088 2.00000 130 -6.7480 2.00000 131 -6.5990 2.00000 132 -6.5865 2.00000 133 -6.5774 2.00000 134 -6.5183 2.00000 135 -6.5051 2.00000 136 -6.4879 2.00000 137 -6.4514 2.00000 138 -6.4241 2.00000 139 -6.2842 2.00000 140 -6.2432 2.00000 141 -6.2332 2.00000 142 -6.2050 2.00000 143 -6.1470 2.00000 144 -6.1249 2.00000 145 -6.0440 2.00000 146 -5.9861 2.00000 147 -5.8117 2.00000 148 -5.7990 2.00000 149 -5.4798 2.00000 150 -5.4691 2.00000 151 -5.3878 2.00000 152 -5.3546 2.00000 153 -5.2982 2.00000 154 -5.2416 2.00000 155 -4.9200 2.00000 156 -4.8700 2.00000 157 -4.7779 2.00000 158 -4.6973 2.00000 159 -4.6967 2.00000 160 -4.5164 2.00000 161 -4.5102 2.00000 162 -4.4861 2.00000 163 -4.3864 2.00000 164 -4.2802 2.00000 165 -4.2358 2.00000 166 -4.2177 2.00000 167 -4.0427 2.00000 168 -4.0322 2.00000 169 -3.8803 2.00000 170 -3.6953 2.00000 171 -3.6382 2.00000 172 -3.6205 2.00000 173 -3.5535 2.00000 174 -3.5427 2.00000 175 -3.5143 2.00000 176 -3.4831 2.00000 177 -3.4471 2.00000 178 -3.4345 2.00000 179 -3.4312 2.00000 180 -3.4111 2.00000 181 -3.3374 2.00000 182 -3.3160 2.00000 183 -3.2718 2.00000 184 -3.2590 2.00000 185 -3.2352 2.00000 186 -3.1971 2.00000 187 -3.1466 2.00000 188 -3.1329 2.00000 189 -3.0944 2.00000 190 -3.0796 2.00000 191 -3.0300 2.00000 192 -3.0190 2.00000 193 -2.9976 2.00000 194 -2.9722 2.00000 195 -2.9453 2.00000 196 -2.9312 2.00000 197 -2.9058 2.00000 198 -2.8940 2.00000 199 -2.8031 2.00000 200 -2.7815 2.00000 201 -2.6947 2.00000 202 -2.6497 2.00000 203 -2.6337 2.00000 204 -2.6220 2.00000 205 -2.6194 2.00000 206 -2.6006 2.00000 207 -2.6001 2.00000 208 -2.4788 2.00000 209 -2.4634 2.00000 210 -2.4360 2.00000 211 -2.3999 2.00000 212 -2.3477 2.00000 213 -2.3221 2.00000 214 -2.3055 2.00000 215 -2.2682 2.00000 216 -2.2491 2.00000 217 -2.2321 2.00000 218 -2.2258 2.00000 219 -2.0583 2.00000 220 -2.0559 2.00000 221 -2.0288 2.00000 222 -1.9325 2.00000 223 -1.8933 2.00000 224 -1.8506 2.00000 225 -1.8276 2.00000 226 -1.7664 2.00000 227 -1.7482 2.00000 228 -1.7367 2.00000 229 -1.6911 2.00000 230 -1.6712 2.00000 231 -1.6388 2.00000 232 -1.6378 2.00000 233 -1.5871 2.00000 234 -1.5855 2.00000 235 -1.5479 2.00000 236 -1.5406 2.00000 237 -1.5150 2.00000 238 -1.4113 2.00000 239 -1.3988 2.00000 240 -1.3565 2.00000 241 -1.3378 2.00000 242 -1.3326 2.00000 243 -1.3196 2.00000 244 -1.2531 2.00000 245 -1.2377 2.00000 246 -1.1515 2.00000 247 -1.1149 2.00000 248 -1.0928 2.00000 249 -1.0708 2.00000 250 -1.0632 2.00000 251 -1.0328 2.00000 252 -1.0294 2.00000 253 -1.0134 2.00000 254 -1.0041 2.00000 255 -0.9750 2.00000 256 -0.9580 2.00000 257 -0.9506 2.00000 258 -0.9245 2.00000 259 -0.9238 2.00000 260 -0.9074 2.00000 261 -0.8965 2.00000 262 -0.8919 2.00000 263 -0.8574 2.00000 264 -0.8318 2.00000 265 -0.8277 2.00000 266 -0.8129 2.00000 267 -0.8124 2.00000 268 -0.8087 2.00000 269 -0.7944 2.00000 270 -0.7476 2.00000 271 -0.7290 2.00000 272 -0.7207 2.00000 273 -0.7048 2.00000 274 -0.7023 2.00000 275 -0.6469 2.00000 276 -0.6086 2.00000 277 -0.5806 2.00000 278 -0.5476 2.00000 279 -0.4755 2.00000 280 -0.4715 2.00000 281 5.0433 0.00000 282 5.2798 0.00000 283 5.3033 0.00000 284 6.0657 0.00000 285 6.3037 0.00000 286 6.4520 0.00000 287 6.6656 0.00000 288 6.7422 0.00000 289 6.7583 0.00000 290 6.8548 0.00000 291 7.0795 0.00000 292 7.1170 0.00000 293 7.1798 0.00000 294 7.2467 0.00000 295 7.3204 0.00000 296 7.3595 0.00000 297 7.4513 0.00000 298 7.4698 0.00000 299 7.4741 0.00000 300 7.4802 0.00000 301 7.5359 0.00000 302 7.6715 0.00000 303 7.7063 0.00000 304 7.7433 0.00000 305 7.7943 0.00000 306 7.8072 0.00000 307 7.8167 0.00000 308 7.8547 0.00000 309 7.9065 0.00000 310 7.9362 0.00000 311 7.9411 0.00000 312 7.9920 0.00000 313 8.0266 0.00000 314 8.0599 0.00000 315 8.1249 0.00000 316 8.1562 0.00000 317 8.1779 0.00000 318 8.2130 0.00000 319 8.2231 0.00000 320 8.2569 0.00000 321 8.2891 0.00000 322 8.3383 0.00000 323 8.3574 0.00000 324 8.4033 0.00000 325 8.4447 0.00000 326 8.4744 0.00000 327 8.4755 0.00000 328 8.4921 0.00000 329 8.5636 0.00000 330 8.5719 0.00000 331 8.6131 0.00000 332 8.6516 0.00000 333 8.6757 0.00000 334 8.6961 0.00000 335 8.7136 0.00000 336 8.7226 0.00000 337 8.7877 0.00000 338 8.8074 0.00000 339 8.8163 0.00000 340 8.9149 0.00000 341 8.9269 0.00000 342 8.9482 0.00000 343 8.9487 0.00000 344 8.9949 0.00000 345 9.0616 0.00000 346 9.0704 0.00000 347 9.0744 0.00000 348 9.0996 0.00000 349 9.1534 0.00000 350 9.2006 0.00000 351 9.2430 0.00000 352 9.2472 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9890 2.00000 2 -27.9890 2.00000 3 -27.7691 2.00000 4 -27.7691 2.00000 5 -27.6192 2.00000 6 -27.6191 2.00000 7 -27.6122 2.00000 8 -27.6121 2.00000 9 -23.3408 2.00000 10 -23.3300 2.00000 11 -23.2753 2.00000 12 -23.2718 2.00000 13 -23.2275 2.00000 14 -23.2203 2.00000 15 -23.1637 2.00000 16 -23.1577 2.00000 17 -20.4797 2.00000 18 -20.4769 2.00000 19 -20.1405 2.00000 20 -20.1328 2.00000 21 -19.8350 2.00000 22 -19.8297 2.00000 23 -19.7710 2.00000 24 -19.7492 2.00000 25 -19.7323 2.00000 26 -19.6946 2.00000 27 -19.6545 2.00000 28 -19.6406 2.00000 29 -19.6357 2.00000 30 -19.6297 2.00000 31 -19.6168 2.00000 32 -19.5978 2.00000 33 -19.5741 2.00000 34 -19.5739 2.00000 35 -19.4607 2.00000 36 -19.3910 2.00000 37 -19.3242 2.00000 38 -19.2813 2.00000 39 -19.1751 2.00000 40 -19.1483 2.00000 41 -19.1134 2.00000 42 -19.1133 2.00000 43 -19.1096 2.00000 44 -19.0887 2.00000 45 -19.0567 2.00000 46 -19.0528 2.00000 47 -19.0471 2.00000 48 -19.0352 2.00000 49 -19.0340 2.00000 50 -19.0307 2.00000 51 -19.0248 2.00000 52 -18.9981 2.00000 53 -18.9825 2.00000 54 -18.9823 2.00000 55 -18.9751 2.00000 56 -18.9576 2.00000 57 -18.9471 2.00000 58 -18.9401 2.00000 59 -18.8783 2.00000 60 -18.8590 2.00000 61 -18.8199 2.00000 62 -18.8042 2.00000 63 -13.5393 2.00000 64 -13.5388 2.00000 65 -13.0503 2.00000 66 -13.0489 2.00000 67 -12.9590 2.00000 68 -12.9567 2.00000 69 -12.8278 2.00000 70 -12.8251 2.00000 71 -11.5112 2.00000 72 -11.5103 2.00000 73 -11.4923 2.00000 74 -11.4907 2.00000 75 -11.4689 2.00000 76 -11.4684 2.00000 77 -11.3018 2.00000 78 -11.3001 2.00000 79 -11.2769 2.00000 80 -11.2731 2.00000 81 -11.2654 2.00000 82 -11.2633 2.00000 83 -11.2158 2.00000 84 -11.2094 2.00000 85 -11.1693 2.00000 86 -11.1650 2.00000 87 -11.1340 2.00000 88 -11.1315 2.00000 89 -11.1189 2.00000 90 -11.1186 2.00000 91 -11.1153 2.00000 92 -11.1125 2.00000 93 -11.0995 2.00000 94 -11.0985 2.00000 95 -9.3776 2.00000 96 -9.2819 2.00000 97 -9.1698 2.00000 98 -9.1505 2.00000 99 -9.0156 2.00000 100 -8.9825 2.00000 101 -8.9483 2.00000 102 -8.8201 2.00000 103 -8.2647 2.00000 104 -8.2559 2.00000 105 -8.0351 2.00000 106 -8.0341 2.00000 107 -7.8008 2.00000 108 -7.7952 2.00000 109 -7.7865 2.00000 110 -7.7854 2.00000 111 -7.6609 2.00000 112 -7.6151 2.00000 113 -7.5893 2.00000 114 -7.5712 2.00000 115 -7.5127 2.00000 116 -7.5006 2.00000 117 -7.4936 2.00000 118 -7.4888 2.00000 119 -7.4583 2.00000 120 -7.3589 2.00000 121 -7.3079 2.00000 122 -7.2545 2.00000 123 -7.1927 2.00000 124 -7.1687 2.00000 125 -7.0472 2.00000 126 -6.9382 2.00000 127 -6.9157 2.00000 128 -6.8834 2.00000 129 -6.7631 2.00000 130 -6.7022 2.00000 131 -6.6571 2.00000 132 -6.6025 2.00000 133 -6.5534 2.00000 134 -6.5118 2.00000 135 -6.5110 2.00000 136 -6.4233 2.00000 137 -6.3973 2.00000 138 -6.3899 2.00000 139 -6.3189 2.00000 140 -6.3098 2.00000 141 -6.3022 2.00000 142 -6.2006 2.00000 143 -6.1835 2.00000 144 -6.1535 2.00000 145 -6.0127 2.00000 146 -6.0064 2.00000 147 -5.8224 2.00000 148 -5.7675 2.00000 149 -5.5003 2.00000 150 -5.4901 2.00000 151 -5.3842 2.00000 152 -5.2998 2.00000 153 -5.2618 2.00000 154 -5.2336 2.00000 155 -4.9599 2.00000 156 -4.8752 2.00000 157 -4.8256 2.00000 158 -4.6891 2.00000 159 -4.6270 2.00000 160 -4.5983 2.00000 161 -4.4785 2.00000 162 -4.4395 2.00000 163 -4.3878 2.00000 164 -4.3042 2.00000 165 -4.1998 2.00000 166 -4.1918 2.00000 167 -4.0602 2.00000 168 -4.0432 2.00000 169 -3.8343 2.00000 170 -3.8318 2.00000 171 -3.6475 2.00000 172 -3.5746 2.00000 173 -3.5738 2.00000 174 -3.5645 2.00000 175 -3.5025 2.00000 176 -3.4771 2.00000 177 -3.4558 2.00000 178 -3.4422 2.00000 179 -3.4207 2.00000 180 -3.3823 2.00000 181 -3.2534 2.00000 182 -3.2398 2.00000 183 -3.2321 2.00000 184 -3.2038 2.00000 185 -3.2019 2.00000 186 -3.1857 2.00000 187 -3.1478 2.00000 188 -3.1252 2.00000 189 -3.1018 2.00000 190 -3.0946 2.00000 191 -3.0726 2.00000 192 -3.0348 2.00000 193 -3.0049 2.00000 194 -2.9791 2.00000 195 -2.9378 2.00000 196 -2.9160 2.00000 197 -2.8714 2.00000 198 -2.8686 2.00000 199 -2.8645 2.00000 200 -2.8053 2.00000 201 -2.7248 2.00000 202 -2.6914 2.00000 203 -2.6827 2.00000 204 -2.6806 2.00000 205 -2.6318 2.00000 206 -2.6221 2.00000 207 -2.5964 2.00000 208 -2.5336 2.00000 209 -2.4678 2.00000 210 -2.4531 2.00000 211 -2.4140 2.00000 212 -2.3585 2.00000 213 -2.3410 2.00000 214 -2.2978 2.00000 215 -2.2635 2.00000 216 -2.2251 2.00000 217 -2.1995 2.00000 218 -2.1776 2.00000 219 -2.0636 2.00000 220 -2.0584 2.00000 221 -1.9425 2.00000 222 -1.9388 2.00000 223 -1.8396 2.00000 224 -1.8182 2.00000 225 -1.7979 2.00000 226 -1.7876 2.00000 227 -1.7335 2.00000 228 -1.6979 2.00000 229 -1.6913 2.00000 230 -1.6743 2.00000 231 -1.6556 2.00000 232 -1.6307 2.00000 233 -1.6296 2.00000 234 -1.6209 2.00000 235 -1.5998 2.00000 236 -1.5670 2.00000 237 -1.4888 2.00000 238 -1.4641 2.00000 239 -1.3782 2.00000 240 -1.3669 2.00000 241 -1.3543 2.00000 242 -1.3127 2.00000 243 -1.2496 2.00000 244 -1.2376 2.00000 245 -1.1718 2.00000 246 -1.1454 2.00000 247 -1.1386 2.00000 248 -1.1267 2.00000 249 -1.0810 2.00000 250 -1.0659 2.00000 251 -1.0489 2.00000 252 -1.0420 2.00000 253 -1.0176 2.00000 254 -1.0120 2.00000 255 -1.0094 2.00000 256 -0.9660 2.00000 257 -0.9629 2.00000 258 -0.9378 2.00000 259 -0.9235 2.00000 260 -0.9133 2.00000 261 -0.9083 2.00000 262 -0.8863 2.00000 263 -0.8822 2.00000 264 -0.8512 2.00000 265 -0.8269 2.00000 266 -0.8123 2.00000 267 -0.8077 2.00000 268 -0.7969 2.00000 269 -0.7836 2.00000 270 -0.7703 2.00000 271 -0.7553 2.00000 272 -0.7441 2.00000 273 -0.7179 2.00000 274 -0.6671 2.00000 275 -0.6166 2.00000 276 -0.5942 2.00000 277 -0.5816 2.00000 278 -0.5789 2.00000 279 -0.4852 2.00000 280 -0.4551 2.00000 281 5.1044 0.00000 282 5.2789 0.00000 283 6.0078 0.00000 284 6.0921 0.00000 285 6.0997 0.00000 286 6.2065 0.00000 287 6.6826 0.00000 288 6.6971 0.00000 289 6.7372 0.00000 290 6.8891 0.00000 291 6.9229 0.00000 292 7.0226 0.00000 293 7.0435 0.00000 294 7.0618 0.00000 295 7.2651 0.00000 296 7.2909 0.00000 297 7.3110 0.00000 298 7.4438 0.00000 299 7.4444 0.00000 300 7.5578 0.00000 301 7.5774 0.00000 302 7.6159 0.00000 303 7.6334 0.00000 304 7.7237 0.00000 305 7.7331 0.00000 306 7.7517 0.00000 307 7.8558 0.00000 308 7.9098 0.00000 309 7.9236 0.00000 310 7.9358 0.00000 311 7.9950 0.00000 312 8.0206 0.00000 313 8.0534 0.00000 314 8.0671 0.00000 315 8.0745 0.00000 316 8.1155 0.00000 317 8.1648 0.00000 318 8.2248 0.00000 319 8.2517 0.00000 320 8.2675 0.00000 321 8.3273 0.00000 322 8.3462 0.00000 323 8.4229 0.00000 324 8.4326 0.00000 325 8.5086 0.00000 326 8.5096 0.00000 327 8.5309 0.00000 328 8.5537 0.00000 329 8.5552 0.00000 330 8.6583 0.00000 331 8.6630 0.00000 332 8.6924 0.00000 333 8.7071 0.00000 334 8.7611 0.00000 335 8.8142 0.00000 336 8.8245 0.00000 337 8.8405 0.00000 338 8.8682 0.00000 339 8.9184 0.00000 340 8.9259 0.00000 341 8.9591 0.00000 342 8.9595 0.00000 343 8.9701 0.00000 344 9.0454 0.00000 345 9.0545 0.00000 346 9.1062 0.00000 347 9.1163 0.00000 348 9.1194 0.00000 349 9.1337 0.00000 350 9.1447 0.00000 351 9.2459 0.00000 352 9.2570 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9890 2.00000 2 -27.9890 2.00000 3 -27.7691 2.00000 4 -27.7691 2.00000 5 -27.6192 2.00000 6 -27.6192 2.00000 7 -27.6121 2.00000 8 -27.6121 2.00000 9 -23.3399 2.00000 10 -23.3310 2.00000 11 -23.2764 2.00000 12 -23.2708 2.00000 13 -23.2282 2.00000 14 -23.2198 2.00000 15 -23.1631 2.00000 16 -23.1584 2.00000 17 -20.4800 2.00000 18 -20.4771 2.00000 19 -20.1405 2.00000 20 -20.1329 2.00000 21 -19.8347 2.00000 22 -19.8325 2.00000 23 -19.7628 2.00000 24 -19.7501 2.00000 25 -19.7361 2.00000 26 -19.6938 2.00000 27 -19.6641 2.00000 28 -19.6393 2.00000 29 -19.6367 2.00000 30 -19.6222 2.00000 31 -19.6133 2.00000 32 -19.6040 2.00000 33 -19.5739 2.00000 34 -19.5736 2.00000 35 -19.4590 2.00000 36 -19.3928 2.00000 37 -19.3245 2.00000 38 -19.2785 2.00000 39 -19.1743 2.00000 40 -19.1558 2.00000 41 -19.1187 2.00000 42 -19.1133 2.00000 43 -19.1039 2.00000 44 -19.0845 2.00000 45 -19.0569 2.00000 46 -19.0497 2.00000 47 -19.0468 2.00000 48 -19.0459 2.00000 49 -19.0313 2.00000 50 -19.0286 2.00000 51 -19.0200 2.00000 52 -18.9947 2.00000 53 -18.9946 2.00000 54 -18.9792 2.00000 55 -18.9710 2.00000 56 -18.9580 2.00000 57 -18.9443 2.00000 58 -18.9441 2.00000 59 -18.8773 2.00000 60 -18.8602 2.00000 61 -18.8205 2.00000 62 -18.8039 2.00000 63 -13.5391 2.00000 64 -13.5390 2.00000 65 -13.0501 2.00000 66 -13.0491 2.00000 67 -12.9582 2.00000 68 -12.9575 2.00000 69 -12.8265 2.00000 70 -12.8262 2.00000 71 -11.5111 2.00000 72 -11.5107 2.00000 73 -11.4920 2.00000 74 -11.4910 2.00000 75 -11.4688 2.00000 76 -11.4684 2.00000 77 -11.3010 2.00000 78 -11.3009 2.00000 79 -11.2761 2.00000 80 -11.2752 2.00000 81 -11.2644 2.00000 82 -11.2637 2.00000 83 -11.2128 2.00000 84 -11.2126 2.00000 85 -11.1671 2.00000 86 -11.1670 2.00000 87 -11.1329 2.00000 88 -11.1327 2.00000 89 -11.1190 2.00000 90 -11.1187 2.00000 91 -11.1139 2.00000 92 -11.1138 2.00000 93 -11.0991 2.00000 94 -11.0989 2.00000 95 -9.3822 2.00000 96 -9.2672 2.00000 97 -9.1689 2.00000 98 -9.1469 2.00000 99 -9.0209 2.00000 100 -8.9880 2.00000 101 -8.9609 2.00000 102 -8.8108 2.00000 103 -8.2648 2.00000 104 -8.2565 2.00000 105 -8.0357 2.00000 106 -8.0319 2.00000 107 -7.8075 2.00000 108 -7.7886 2.00000 109 -7.7831 2.00000 110 -7.7807 2.00000 111 -7.6656 2.00000 112 -7.6415 2.00000 113 -7.5780 2.00000 114 -7.5476 2.00000 115 -7.5432 2.00000 116 -7.5171 2.00000 117 -7.4901 2.00000 118 -7.4681 2.00000 119 -7.4285 2.00000 120 -7.3711 2.00000 121 -7.3035 2.00000 122 -7.2521 2.00000 123 -7.2043 2.00000 124 -7.1585 2.00000 125 -7.0868 2.00000 126 -6.9318 2.00000 127 -6.9151 2.00000 128 -6.8813 2.00000 129 -6.7182 2.00000 130 -6.7103 2.00000 131 -6.6591 2.00000 132 -6.6373 2.00000 133 -6.5324 2.00000 134 -6.5248 2.00000 135 -6.5158 2.00000 136 -6.4376 2.00000 137 -6.3954 2.00000 138 -6.3574 2.00000 139 -6.3460 2.00000 140 -6.3118 2.00000 141 -6.2554 2.00000 142 -6.1996 2.00000 143 -6.1881 2.00000 144 -6.1808 2.00000 145 -6.0193 2.00000 146 -5.9952 2.00000 147 -5.8081 2.00000 148 -5.7830 2.00000 149 -5.4903 2.00000 150 -5.4763 2.00000 151 -5.3850 2.00000 152 -5.2990 2.00000 153 -5.2766 2.00000 154 -5.2497 2.00000 155 -4.9244 2.00000 156 -4.9221 2.00000 157 -4.7751 2.00000 158 -4.7294 2.00000 159 -4.6430 2.00000 160 -4.5458 2.00000 161 -4.4709 2.00000 162 -4.4513 2.00000 163 -4.4136 2.00000 164 -4.3023 2.00000 165 -4.2182 2.00000 166 -4.1856 2.00000 167 -4.0635 2.00000 168 -4.0436 2.00000 169 -3.8331 2.00000 170 -3.8216 2.00000 171 -3.6507 2.00000 172 -3.5988 2.00000 173 -3.5928 2.00000 174 -3.5206 2.00000 175 -3.4966 2.00000 176 -3.4870 2.00000 177 -3.4591 2.00000 178 -3.4446 2.00000 179 -3.4195 2.00000 180 -3.3782 2.00000 181 -3.2872 2.00000 182 -3.2146 2.00000 183 -3.2143 2.00000 184 -3.1982 2.00000 185 -3.1799 2.00000 186 -3.1722 2.00000 187 -3.1550 2.00000 188 -3.1335 2.00000 189 -3.1116 2.00000 190 -3.0861 2.00000 191 -3.0837 2.00000 192 -3.0390 2.00000 193 -3.0389 2.00000 194 -2.9522 2.00000 195 -2.9200 2.00000 196 -2.9164 2.00000 197 -2.8807 2.00000 198 -2.8420 2.00000 199 -2.8288 2.00000 200 -2.8088 2.00000 201 -2.7341 2.00000 202 -2.7292 2.00000 203 -2.6917 2.00000 204 -2.6876 2.00000 205 -2.6303 2.00000 206 -2.6299 2.00000 207 -2.5909 2.00000 208 -2.5839 2.00000 209 -2.4380 2.00000 210 -2.4288 2.00000 211 -2.3911 2.00000 212 -2.3424 2.00000 213 -2.3331 2.00000 214 -2.3270 2.00000 215 -2.2436 2.00000 216 -2.2273 2.00000 217 -2.2227 2.00000 218 -2.1944 2.00000 219 -2.0638 2.00000 220 -2.0589 2.00000 221 -1.9481 2.00000 222 -1.9342 2.00000 223 -1.8373 2.00000 224 -1.8285 2.00000 225 -1.8055 2.00000 226 -1.7901 2.00000 227 -1.7372 2.00000 228 -1.7116 2.00000 229 -1.6877 2.00000 230 -1.6619 2.00000 231 -1.6493 2.00000 232 -1.6447 2.00000 233 -1.6369 2.00000 234 -1.6039 2.00000 235 -1.5634 2.00000 236 -1.5507 2.00000 237 -1.5046 2.00000 238 -1.4872 2.00000 239 -1.3916 2.00000 240 -1.3589 2.00000 241 -1.3351 2.00000 242 -1.3272 2.00000 243 -1.2587 2.00000 244 -1.2431 2.00000 245 -1.2063 2.00000 246 -1.1522 2.00000 247 -1.1136 2.00000 248 -1.0931 2.00000 249 -1.0785 2.00000 250 -1.0777 2.00000 251 -1.0669 2.00000 252 -1.0353 2.00000 253 -1.0211 2.00000 254 -0.9992 2.00000 255 -0.9962 2.00000 256 -0.9741 2.00000 257 -0.9586 2.00000 258 -0.9322 2.00000 259 -0.9293 2.00000 260 -0.8991 2.00000 261 -0.8902 2.00000 262 -0.8832 2.00000 263 -0.8752 2.00000 264 -0.8521 2.00000 265 -0.8294 2.00000 266 -0.8276 2.00000 267 -0.8054 2.00000 268 -0.7998 2.00000 269 -0.7927 2.00000 270 -0.7602 2.00000 271 -0.7565 2.00000 272 -0.7474 2.00000 273 -0.7093 2.00000 274 -0.7031 2.00000 275 -0.6410 2.00000 276 -0.5929 2.00000 277 -0.5817 2.00000 278 -0.5404 2.00000 279 -0.4824 2.00000 280 -0.4724 2.00000 281 5.2457 0.00000 282 5.4780 0.00000 283 5.6668 0.00000 284 5.7258 0.00000 285 6.2949 0.00000 286 6.3905 0.00000 287 6.4708 0.00000 288 6.5365 0.00000 289 6.7937 0.00000 290 6.8580 0.00000 291 6.9652 0.00000 292 7.1229 0.00000 293 7.1455 0.00000 294 7.2596 0.00000 295 7.2691 0.00000 296 7.2790 0.00000 297 7.3151 0.00000 298 7.4235 0.00000 299 7.4736 0.00000 300 7.5385 0.00000 301 7.5577 0.00000 302 7.5742 0.00000 303 7.6579 0.00000 304 7.7571 0.00000 305 7.7974 0.00000 306 7.8255 0.00000 307 7.8680 0.00000 308 7.9026 0.00000 309 7.9175 0.00000 310 7.9734 0.00000 311 7.9750 0.00000 312 8.0158 0.00000 313 8.0249 0.00000 314 8.0779 0.00000 315 8.1023 0.00000 316 8.1249 0.00000 317 8.1362 0.00000 318 8.1865 0.00000 319 8.1981 0.00000 320 8.2580 0.00000 321 8.2885 0.00000 322 8.3352 0.00000 323 8.3537 0.00000 324 8.4415 0.00000 325 8.4645 0.00000 326 8.4863 0.00000 327 8.5116 0.00000 328 8.5485 0.00000 329 8.5897 0.00000 330 8.5902 0.00000 331 8.6755 0.00000 332 8.6959 0.00000 333 8.7119 0.00000 334 8.7441 0.00000 335 8.7969 0.00000 336 8.8112 0.00000 337 8.8211 0.00000 338 8.8564 0.00000 339 8.8720 0.00000 340 8.8909 0.00000 341 8.9682 0.00000 342 8.9758 0.00000 343 9.0167 0.00000 344 9.0427 0.00000 345 9.0735 0.00000 346 9.0830 0.00000 347 9.1322 0.00000 348 9.1327 0.00000 349 9.1769 0.00000 350 9.2134 0.00000 351 9.2675 0.00000 352 9.2869 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9890 2.00000 2 -27.9890 2.00000 3 -27.7691 2.00000 4 -27.7691 2.00000 5 -27.6192 2.00000 6 -27.6191 2.00000 7 -27.6122 2.00000 8 -27.6121 2.00000 9 -23.3389 2.00000 10 -23.3319 2.00000 11 -23.2775 2.00000 12 -23.2698 2.00000 13 -23.2288 2.00000 14 -23.2191 2.00000 15 -23.1625 2.00000 16 -23.1590 2.00000 17 -20.4800 2.00000 18 -20.4770 2.00000 19 -20.1403 2.00000 20 -20.1330 2.00000 21 -19.8366 2.00000 22 -19.8323 2.00000 23 -19.7513 2.00000 24 -19.7491 2.00000 25 -19.7448 2.00000 26 -19.6920 2.00000 27 -19.6736 2.00000 28 -19.6414 2.00000 29 -19.6350 2.00000 30 -19.6250 2.00000 31 -19.6042 2.00000 32 -19.6028 2.00000 33 -19.5744 2.00000 34 -19.5732 2.00000 35 -19.4595 2.00000 36 -19.3951 2.00000 37 -19.3262 2.00000 38 -19.2745 2.00000 39 -19.1734 2.00000 40 -19.1610 2.00000 41 -19.1285 2.00000 42 -19.1047 2.00000 43 -19.0940 2.00000 44 -19.0879 2.00000 45 -19.0580 2.00000 46 -19.0537 2.00000 47 -19.0481 2.00000 48 -19.0411 2.00000 49 -19.0340 2.00000 50 -19.0231 2.00000 51 -19.0219 2.00000 52 -18.9936 2.00000 53 -18.9883 2.00000 54 -18.9836 2.00000 55 -18.9782 2.00000 56 -18.9584 2.00000 57 -18.9460 2.00000 58 -18.9402 2.00000 59 -18.8755 2.00000 60 -18.8614 2.00000 61 -18.8210 2.00000 62 -18.8035 2.00000 63 -13.5395 2.00000 64 -13.5387 2.00000 65 -13.0498 2.00000 66 -13.0494 2.00000 67 -12.9582 2.00000 68 -12.9573 2.00000 69 -12.8280 2.00000 70 -12.8247 2.00000 71 -11.5110 2.00000 72 -11.5109 2.00000 73 -11.4932 2.00000 74 -11.4898 2.00000 75 -11.4686 2.00000 76 -11.4686 2.00000 77 -11.3018 2.00000 78 -11.3000 2.00000 79 -11.2761 2.00000 80 -11.2745 2.00000 81 -11.2649 2.00000 82 -11.2643 2.00000 83 -11.2164 2.00000 84 -11.2086 2.00000 85 -11.1687 2.00000 86 -11.1663 2.00000 87 -11.1344 2.00000 88 -11.1309 2.00000 89 -11.1201 2.00000 90 -11.1178 2.00000 91 -11.1158 2.00000 92 -11.1119 2.00000 93 -11.0995 2.00000 94 -11.0984 2.00000 95 -9.3856 2.00000 96 -9.2557 2.00000 97 -9.1558 2.00000 98 -9.1408 2.00000 99 -9.0544 2.00000 100 -8.9992 2.00000 101 -8.9485 2.00000 102 -8.8047 2.00000 103 -8.2659 2.00000 104 -8.2577 2.00000 105 -8.0355 2.00000 106 -8.0296 2.00000 107 -7.8156 2.00000 108 -7.7949 2.00000 109 -7.7766 2.00000 110 -7.7549 2.00000 111 -7.6714 2.00000 112 -7.6525 2.00000 113 -7.5739 2.00000 114 -7.5488 2.00000 115 -7.5471 2.00000 116 -7.5403 2.00000 117 -7.4803 2.00000 118 -7.4647 2.00000 119 -7.4136 2.00000 120 -7.3575 2.00000 121 -7.3191 2.00000 122 -7.2440 2.00000 123 -7.2187 2.00000 124 -7.1957 2.00000 125 -7.0513 2.00000 126 -6.9319 2.00000 127 -6.8820 2.00000 128 -6.8658 2.00000 129 -6.7437 2.00000 130 -6.7214 2.00000 131 -6.7091 2.00000 132 -6.5782 2.00000 133 -6.5719 2.00000 134 -6.5485 2.00000 135 -6.4902 2.00000 136 -6.4306 2.00000 137 -6.3997 2.00000 138 -6.3414 2.00000 139 -6.3370 2.00000 140 -6.3031 2.00000 141 -6.2460 2.00000 142 -6.2366 2.00000 143 -6.2011 2.00000 144 -6.1547 2.00000 145 -6.0376 2.00000 146 -5.9731 2.00000 147 -5.7993 2.00000 148 -5.7967 2.00000 149 -5.4876 2.00000 150 -5.4532 2.00000 151 -5.3860 2.00000 152 -5.3208 2.00000 153 -5.3003 2.00000 154 -5.2216 2.00000 155 -4.9501 2.00000 156 -4.9047 2.00000 157 -4.7941 2.00000 158 -4.6969 2.00000 159 -4.6668 2.00000 160 -4.5086 2.00000 161 -4.4718 2.00000 162 -4.4607 2.00000 163 -4.4280 2.00000 164 -4.3209 2.00000 165 -4.2074 2.00000 166 -4.1895 2.00000 167 -4.0743 2.00000 168 -4.0379 2.00000 169 -3.8264 2.00000 170 -3.8183 2.00000 171 -3.6527 2.00000 172 -3.6423 2.00000 173 -3.5328 2.00000 174 -3.5260 2.00000 175 -3.4861 2.00000 176 -3.4812 2.00000 177 -3.4694 2.00000 178 -3.4579 2.00000 179 -3.4232 2.00000 180 -3.3876 2.00000 181 -3.2533 2.00000 182 -3.2372 2.00000 183 -3.2273 2.00000 184 -3.2001 2.00000 185 -3.1909 2.00000 186 -3.1414 2.00000 187 -3.1217 2.00000 188 -3.1121 2.00000 189 -3.0940 2.00000 190 -3.0875 2.00000 191 -3.0852 2.00000 192 -3.0528 2.00000 193 -3.0435 2.00000 194 -2.9888 2.00000 195 -2.9627 2.00000 196 -2.9209 2.00000 197 -2.8744 2.00000 198 -2.8517 2.00000 199 -2.8039 2.00000 200 -2.7903 2.00000 201 -2.7279 2.00000 202 -2.7152 2.00000 203 -2.7015 2.00000 204 -2.6638 2.00000 205 -2.6532 2.00000 206 -2.6228 2.00000 207 -2.5783 2.00000 208 -2.5544 2.00000 209 -2.4952 2.00000 210 -2.4284 2.00000 211 -2.3997 2.00000 212 -2.3540 2.00000 213 -2.3329 2.00000 214 -2.3017 2.00000 215 -2.2402 2.00000 216 -2.2305 2.00000 217 -2.2170 2.00000 218 -2.2032 2.00000 219 -2.0635 2.00000 220 -2.0619 2.00000 221 -1.9535 2.00000 222 -1.9391 2.00000 223 -1.8571 2.00000 224 -1.8250 2.00000 225 -1.8172 2.00000 226 -1.7871 2.00000 227 -1.7323 2.00000 228 -1.7152 2.00000 229 -1.6923 2.00000 230 -1.6514 2.00000 231 -1.6480 2.00000 232 -1.6365 2.00000 233 -1.6302 2.00000 234 -1.6013 2.00000 235 -1.5664 2.00000 236 -1.5309 2.00000 237 -1.5060 2.00000 238 -1.4833 2.00000 239 -1.4008 2.00000 240 -1.3527 2.00000 241 -1.3502 2.00000 242 -1.3312 2.00000 243 -1.2811 2.00000 244 -1.2783 2.00000 245 -1.1824 2.00000 246 -1.1500 2.00000 247 -1.1123 2.00000 248 -1.0975 2.00000 249 -1.0723 2.00000 250 -1.0572 2.00000 251 -1.0455 2.00000 252 -1.0339 2.00000 253 -1.0087 2.00000 254 -1.0075 2.00000 255 -0.9898 2.00000 256 -0.9862 2.00000 257 -0.9438 2.00000 258 -0.9274 2.00000 259 -0.9174 2.00000 260 -0.9160 2.00000 261 -0.9031 2.00000 262 -0.8990 2.00000 263 -0.8517 2.00000 264 -0.8397 2.00000 265 -0.8324 2.00000 266 -0.8240 2.00000 267 -0.8231 2.00000 268 -0.8152 2.00000 269 -0.7905 2.00000 270 -0.7626 2.00000 271 -0.7579 2.00000 272 -0.7509 2.00000 273 -0.7048 2.00000 274 -0.6982 2.00000 275 -0.6535 2.00000 276 -0.6083 2.00000 277 -0.5747 2.00000 278 -0.5366 2.00000 279 -0.4765 2.00000 280 -0.4676 2.00000 281 5.3335 0.00000 282 5.5079 0.00000 283 5.7454 0.00000 284 5.8575 0.00000 285 5.8865 0.00000 286 6.1793 0.00000 287 6.4642 0.00000 288 6.6630 0.00000 289 6.6638 0.00000 290 6.8454 0.00000 291 7.1098 0.00000 292 7.1104 0.00000 293 7.2494 0.00000 294 7.2682 0.00000 295 7.2712 0.00000 296 7.2897 0.00000 297 7.3785 0.00000 298 7.4541 0.00000 299 7.4587 0.00000 300 7.5217 0.00000 301 7.5905 0.00000 302 7.7255 0.00000 303 7.7264 0.00000 304 7.7818 0.00000 305 7.7845 0.00000 306 7.7930 0.00000 307 7.8540 0.00000 308 7.8770 0.00000 309 7.9024 0.00000 310 7.9905 0.00000 311 7.9947 0.00000 312 8.0578 0.00000 313 8.0634 0.00000 314 8.0861 0.00000 315 8.0944 0.00000 316 8.1469 0.00000 317 8.1776 0.00000 318 8.1797 0.00000 319 8.1973 0.00000 320 8.2433 0.00000 321 8.2624 0.00000 322 8.2725 0.00000 323 8.2790 0.00000 324 8.2833 0.00000 325 8.4486 0.00000 326 8.4773 0.00000 327 8.5005 0.00000 328 8.5962 0.00000 329 8.6175 0.00000 330 8.6492 0.00000 331 8.6591 0.00000 332 8.6680 0.00000 333 8.6864 0.00000 334 8.7490 0.00000 335 8.7513 0.00000 336 8.7553 0.00000 337 8.7607 0.00000 338 8.7671 0.00000 339 8.8428 0.00000 340 8.9248 0.00000 341 8.9476 0.00000 342 8.9978 0.00000 343 9.0490 0.00000 344 9.0827 0.00000 345 9.1185 0.00000 346 9.1238 0.00000 347 9.1611 0.00000 348 9.1722 0.00000 349 9.1771 0.00000 350 9.2473 0.00000 351 9.2540 0.00000 352 9.2838 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.151 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 0.151 -2.160 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.726 0.000 -0.000 -16.481 0.000 -0.000 -0.001 -0.001 0.000 -16.729 0.002 0.000 -16.483 0.001 -0.002 -0.003 -0.000 0.002 -16.728 -0.000 0.001 -16.482 -0.000 -0.000 -16.481 0.000 -0.000 -16.231 0.000 -0.000 -0.001 -0.001 0.000 -16.483 0.001 0.000 -16.234 0.001 -0.002 -0.003 -0.000 0.001 -16.482 -0.000 0.001 -16.233 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 -0.003 -0.001 -0.000 -0.003 -0.001 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.013 -0.045 0.000 0.014 0.046 0.000 0.000 0.001 -0.001 0.000 -0.006 0.224 0.000 0.072 0.058 0.000 -0.063 -0.033 0.000 0.000 0.002 0.000 -0.001 0.000 0.000 3.388 0.000 0.000 -1.360 0.000 0.000 0.042 0.009 0.000 0.000 0.000 -0.013 0.072 0.000 3.293 0.033 0.000 -1.298 -0.020 0.000 0.000 0.031 -0.009 -0.009 -0.045 0.058 0.000 0.033 3.290 0.000 -0.020 -1.281 0.000 0.000 -0.025 -0.015 -0.000 0.000 0.000 -1.360 0.000 0.000 1.342 0.000 0.000 -0.032 -0.008 0.000 0.000 0.000 0.014 -0.063 0.000 -1.298 -0.020 0.000 1.311 0.006 0.000 0.000 -0.026 0.012 0.008 0.046 -0.033 0.000 -0.020 -1.281 0.000 0.006 1.282 0.000 0.000 0.019 0.014 0.004 0.000 0.000 0.042 0.000 0.000 -0.032 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.031 -0.025 0.000 -0.026 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.009 -0.015 0.000 0.012 0.014 0.000 0.000 0.002 0.003 -0.000 0.000 -0.001 0.000 -0.009 -0.000 0.000 0.008 0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2971742 Edisp (eV): -12.37531 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1151.25896 1151.25896 1151.25896 Ewald -5199.58946 -7954.58339 -7817.44954 0.00000 -0.00000 371.03320 Hartree 5851.75967 4033.45927 4189.59997 -0.00002 0.00004 325.29512 E(xc) -2508.64104 -2514.12873 -2513.22985 0.00016 0.00002 0.70303 Local -8879.80601 -4524.02587 -4755.24434 0.00185 -0.00004 -711.21637 n-local -686.79997 -694.97546 -696.26098 -0.01331 -0.00050 -1.72160 augment 154.68733 167.95629 162.86940 -0.00128 0.00010 1.85065 Kinetic 10130.43399 10348.64116 10292.52452 0.06251 0.00524 13.80305 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.08729 -13.54633 -13.83909 -0.00000 0.00000 0.41856 ------------------------------------------------------------------------------------- Total 0.21618 0.05590 0.22904 0.00000 0.00000 0.16566 in kB 0.23093 0.05972 0.24467 0.00000 0.00000 0.17696 external pressure = 0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1499.86 direct lattice vectors reciprocal lattice vectors 19.500424252 0.000000000 -0.109586297 0.051306996 -0.061333652 0.004637362 9.750212126 8.152131491 -0.054793149 0.000000000 0.122667305 0.000000000 -0.853202134 0.000000000 9.439685780 0.000595628 0.000000000 0.105989565 length of vectors 19.500732170 12.709322824 9.478165514 0.080098252 0.122667305 0.105991239 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.134E+03 0.153E-05 0.583E+02 0.133E+03 0.793E-11 -.587E+02 0.106E+01 0.000E+00 0.381E+00 -.420E-03 0.196E-06 0.177E-02 0.134E+03 -.153E-05 -.583E+02 -.133E+03 -.895E-11 0.587E+02 -.106E+01 0.000E+00 -.381E+00 0.420E-03 -.196E-06 -.177E-02 -.143E+03 0.319E-05 0.731E+02 0.142E+03 0.179E-10 -.730E+02 0.929E+00 0.000E+00 -.852E-01 -.445E-02 -.174E-06 -.203E-02 0.143E+03 -.319E-05 -.731E+02 -.142E+03 -.179E-10 0.730E+02 -.929E+00 0.000E+00 0.852E-01 0.445E-02 0.174E-06 0.203E-02 -.320E+02 -.768E+02 -.713E+02 0.314E+02 0.761E+02 0.716E+02 0.580E+00 0.639E+00 -.180E+00 0.161E-02 -.493E-03 -.278E-02 0.320E+02 -.768E+02 0.713E+02 -.314E+02 0.761E+02 -.716E+02 -.580E+00 0.639E+00 0.180E+00 -.161E-02 -.493E-03 0.278E-02 0.320E+02 0.768E+02 0.713E+02 -.314E+02 -.761E+02 -.716E+02 -.580E+00 -.639E+00 0.180E+00 -.161E-02 0.493E-03 0.278E-02 -.320E+02 0.768E+02 -.713E+02 0.314E+02 -.761E+02 0.716E+02 0.580E+00 -.639E+00 -.180E+00 0.161E-02 0.493E-03 -.278E-02 -.252E-12 -.360E-14 -.274E-11 -.988E-13 -.189E-12 -.314E-13 0.119E-23 0.000E+00 0.827E-24 0.404E-12 0.250E-12 -.855E-14 0.616E-14 0.773E-13 0.798E-14 -.412E-12 0.924E-12 0.126E-12 0.000E+00 0.000E+00 -.165E-23 -.385E-12 -.577E-12 0.584E-12 -.326E-13 -.499E-13 -.222E-13 -.524E-13 -.370E-13 -.354E-14 0.103E-24 0.000E+00 0.000E+00 0.133E-12 0.414E-12 -.401E-12 -.584E-12 -.338E-12 0.207E-11 0.344E-12 0.119E-12 0.327E-13 0.258E-24 0.000E+00 -.827E-24 -.837E-12 -.199E-12 -.469E-12 0.218E+01 0.131E+01 -.221E+01 -.220E+01 -.110E+01 0.184E+01 -.149E-01 -.139E+00 0.444E+00 0.820E-04 -.600E-03 0.565E-03 -.218E+01 0.131E+01 0.221E+01 0.220E+01 -.110E+01 -.184E+01 0.149E-01 -.139E+00 -.444E+00 -.821E-04 -.600E-03 -.565E-03 -.218E+01 -.131E+01 0.221E+01 0.220E+01 0.110E+01 -.184E+01 0.149E-01 0.139E+00 -.444E+00 -.820E-04 0.600E-03 -.565E-03 0.218E+01 -.131E+01 -.221E+01 -.220E+01 0.110E+01 0.184E+01 -.149E-01 0.139E+00 0.444E+00 0.821E-04 0.600E-03 0.565E-03 -.501E+02 0.175E+01 -.351E+01 0.488E+02 -.344E+01 0.310E+01 0.117E+01 0.161E+01 0.405E+00 0.604E-03 -.434E-03 -.140E-02 0.501E+02 0.175E+01 0.351E+01 -.488E+02 -.344E+01 -.310E+01 -.117E+01 0.161E+01 -.405E+00 -.604E-03 -.434E-03 0.140E-02 0.501E+02 -.175E+01 0.351E+01 -.488E+02 0.344E+01 -.310E+01 -.117E+01 -.161E+01 -.405E+00 -.604E-03 0.434E-03 0.140E-02 -.501E+02 -.175E+01 -.351E+01 0.488E+02 0.344E+01 0.310E+01 0.117E+01 -.161E+01 0.405E+00 0.604E-03 0.434E-03 -.140E-02 0.551E+02 -.161E+01 0.269E+01 -.575E+02 0.301E+01 -.204E+01 0.219E+01 -.137E+01 -.540E+00 0.127E-02 -.159E-02 -.349E-04 -.551E+02 -.161E+01 -.269E+01 0.575E+02 0.301E+01 0.204E+01 -.219E+01 -.137E+01 0.540E+00 -.127E-02 -.159E-02 0.347E-04 -.551E+02 0.161E+01 -.269E+01 0.575E+02 -.301E+01 0.204E+01 -.219E+01 0.137E+01 0.540E+00 -.127E-02 0.159E-02 0.349E-04 0.551E+02 0.161E+01 0.269E+01 -.575E+02 -.301E+01 -.204E+01 0.219E+01 0.137E+01 -.540E+00 0.127E-02 0.159E-02 -.347E-04 -.804E+00 -.305E-06 -.515E+02 0.501E+00 0.752E-11 0.517E+02 0.336E+00 0.000E+00 -.148E+00 -.106E-02 -.132E-06 0.373E-03 0.804E+00 0.305E-06 0.515E+02 -.501E+00 -.782E-11 -.517E+02 -.336E+00 0.000E+00 0.148E+00 0.106E-02 0.132E-06 -.373E-03 0.734E+01 -.142E-06 0.616E+02 -.743E+01 0.453E-11 -.621E+02 0.100E+00 0.000E+00 0.434E+00 0.230E-03 -.312E-07 -.132E-02 -.734E+01 0.142E-06 -.616E+02 0.743E+01 -.445E-11 0.621E+02 -.100E+00 0.000E+00 -.434E+00 -.230E-03 0.312E-07 0.132E-02 0.141E+02 -.786E+02 0.355E+02 -.143E+02 0.788E+02 -.359E+02 0.255E+00 -.155E+00 0.303E+00 0.252E-02 -.816E-03 0.254E-02 -.141E+02 -.786E+02 -.355E+02 0.143E+02 0.788E+02 0.359E+02 -.255E+00 -.155E+00 -.303E+00 -.252E-02 -.817E-03 -.254E-02 -.141E+02 0.786E+02 -.355E+02 0.143E+02 -.788E+02 0.359E+02 -.255E+00 0.155E+00 -.303E+00 -.252E-02 0.816E-03 -.254E-02 0.141E+02 0.786E+02 0.355E+02 -.143E+02 -.788E+02 -.359E+02 0.255E+00 0.155E+00 0.303E+00 0.252E-02 0.817E-03 0.254E-02 0.168E+02 -.200E+03 0.116E+03 -.271E+02 0.234E+03 -.138E+03 0.105E+02 -.340E+02 0.227E+02 -.227E-03 -.143E-02 -.205E-03 -.168E+02 -.200E+03 -.116E+03 0.271E+02 0.234E+03 0.138E+03 -.105E+02 -.340E+02 -.227E+02 0.227E-03 -.143E-02 0.205E-03 -.168E+02 0.200E+03 -.116E+03 0.271E+02 -.234E+03 0.138E+03 -.105E+02 0.340E+02 -.227E+02 0.227E-03 0.143E-02 0.205E-03 0.168E+02 0.200E+03 0.116E+03 -.271E+02 -.234E+03 -.138E+03 0.105E+02 0.340E+02 0.227E+02 -.227E-03 0.143E-02 -.205E-03 0.146E+02 0.210E+03 0.115E+03 -.237E+02 -.245E+03 -.139E+03 0.922E+01 0.350E+02 0.240E+02 -.486E-03 -.529E-02 0.517E-03 -.146E+02 0.210E+03 -.115E+03 0.237E+02 -.245E+03 0.139E+03 -.922E+01 0.350E+02 -.240E+02 0.486E-03 -.529E-02 -.516E-03 -.146E+02 -.210E+03 -.115E+03 0.237E+02 0.245E+03 0.139E+03 -.922E+01 -.350E+02 -.240E+02 0.486E-03 0.529E-02 -.517E-03 0.146E+02 -.210E+03 0.115E+03 -.237E+02 0.245E+03 -.139E+03 0.922E+01 -.350E+02 0.240E+02 -.486E-03 0.529E-02 0.516E-03 0.342E+02 0.283E+02 -.220E+03 -.471E+02 -.324E+02 0.260E+03 0.130E+02 0.409E+01 -.398E+02 -.977E-03 -.430E-02 0.740E-04 -.342E+02 0.283E+02 0.220E+03 0.471E+02 -.324E+02 -.260E+03 -.130E+02 0.409E+01 0.398E+02 0.976E-03 -.430E-02 -.741E-04 -.342E+02 -.283E+02 0.220E+03 0.471E+02 0.324E+02 -.260E+03 -.130E+02 -.409E+01 0.398E+02 0.977E-03 0.430E-02 -.740E-04 0.342E+02 -.283E+02 -.220E+03 -.471E+02 0.324E+02 0.260E+03 0.130E+02 -.409E+01 -.398E+02 -.976E-03 0.430E-02 0.741E-04 -.977E+01 -.202E+03 0.923E+02 0.192E+01 0.237E+03 -.109E+03 0.794E+01 -.354E+02 0.163E+02 0.666E-03 -.193E-02 -.388E-03 0.977E+01 -.202E+03 -.923E+02 -.192E+01 0.237E+03 0.109E+03 -.794E+01 -.354E+02 -.163E+02 -.666E-03 -.193E-02 0.388E-03 0.977E+01 0.202E+03 -.923E+02 -.192E+01 -.237E+03 0.109E+03 -.794E+01 0.354E+02 -.163E+02 -.666E-03 0.193E-02 0.388E-03 -.977E+01 0.202E+03 0.923E+02 0.192E+01 -.237E+03 -.109E+03 0.794E+01 0.354E+02 0.163E+02 0.666E-03 0.193E-02 -.388E-03 0.937E+01 0.200E+03 0.920E+02 -.186E+02 -.233E+03 -.107E+03 0.923E+01 0.334E+02 0.150E+02 -.702E-03 0.151E-02 0.267E-03 -.937E+01 0.200E+03 -.920E+02 0.186E+02 -.233E+03 0.107E+03 -.923E+01 0.334E+02 -.150E+02 0.702E-03 0.151E-02 -.267E-03 -.937E+01 -.200E+03 -.920E+02 0.186E+02 0.233E+03 0.107E+03 -.923E+01 -.334E+02 -.150E+02 0.702E-03 -.151E-02 -.267E-03 0.937E+01 -.200E+03 0.920E+02 -.186E+02 0.233E+03 -.107E+03 0.923E+01 -.334E+02 0.150E+02 -.702E-03 -.151E-02 0.267E-03 0.204E+02 -.339E+02 -.208E+03 -.324E+02 0.394E+02 0.245E+03 0.120E+02 -.563E+01 -.375E+02 0.111E-02 0.167E-02 -.113E-02 -.204E+02 -.339E+02 0.208E+03 0.324E+02 0.394E+02 -.245E+03 -.120E+02 -.563E+01 0.375E+02 -.111E-02 0.167E-02 0.113E-02 -.204E+02 0.339E+02 0.208E+03 0.324E+02 -.394E+02 -.245E+03 -.120E+02 0.563E+01 0.375E+02 -.111E-02 -.167E-02 0.113E-02 0.204E+02 0.339E+02 -.208E+03 -.324E+02 -.394E+02 0.245E+03 0.120E+02 0.563E+01 -.375E+02 0.111E-02 -.167E-02 -.113E-02 -.240E+03 -.476E+02 -.729E+01 0.280E+03 0.541E+02 0.113E+02 -.402E+02 -.650E+01 -.407E+01 0.106E-02 -.339E-03 -.500E-03 0.240E+03 -.476E+02 0.729E+01 -.280E+03 0.541E+02 -.113E+02 0.402E+02 -.650E+01 0.407E+01 -.106E-02 -.338E-03 0.500E-03 0.240E+03 0.476E+02 0.729E+01 -.280E+03 -.541E+02 -.113E+02 0.402E+02 0.650E+01 0.407E+01 -.106E-02 0.339E-03 0.500E-03 -.240E+03 0.476E+02 -.729E+01 0.280E+03 -.541E+02 0.113E+02 -.402E+02 0.650E+01 -.407E+01 0.106E-02 0.338E-03 -.500E-03 -.276E+03 0.179E+02 0.714E+01 0.323E+03 -.197E+02 -.652E+01 -.468E+02 0.186E+01 -.639E+00 -.145E-02 0.469E-03 -.902E-03 0.276E+03 0.179E+02 -.714E+01 -.323E+03 -.197E+02 0.652E+01 0.468E+02 0.186E+01 0.639E+00 0.145E-02 0.469E-03 0.902E-03 0.276E+03 -.179E+02 -.714E+01 -.323E+03 0.197E+02 0.652E+01 0.468E+02 -.186E+01 0.639E+00 0.145E-02 -.469E-03 0.902E-03 -.276E+03 -.179E+02 0.714E+01 0.323E+03 0.197E+02 -.652E+01 -.468E+02 -.186E+01 -.639E+00 -.145E-02 -.469E-03 -.902E-03 -.276E+01 0.122E-04 -.966E+02 -.186E+02 0.527E-11 0.664E+02 0.214E+02 0.000E+00 0.302E+02 0.802E-02 -.556E-06 0.896E-03 0.276E+01 -.122E-04 0.966E+02 0.186E+02 -.184E-11 -.664E+02 -.214E+02 0.000E+00 -.302E+02 -.802E-02 0.556E-06 -.896E-03 0.646E+01 -.102E-04 -.991E+02 -.956E+01 0.373E-11 0.651E+02 0.317E+01 0.000E+00 0.340E+02 0.592E-02 -.185E-06 -.728E-02 -.646E+01 0.102E-04 0.991E+02 0.956E+01 -.514E-11 -.651E+02 -.317E+01 0.000E+00 -.340E+02 -.592E-02 0.185E-06 0.728E-02 0.250E+02 0.557E+02 -.619E+01 -.288E+02 -.215E+02 -.183E+01 0.385E+01 -.341E+02 0.806E+01 -.171E-02 0.300E-03 -.468E-02 -.250E+02 0.557E+02 0.619E+01 0.288E+02 -.215E+02 0.183E+01 -.385E+01 -.341E+02 -.806E+01 0.171E-02 0.299E-03 0.468E-02 -.250E+02 -.557E+02 0.619E+01 0.288E+02 0.215E+02 0.183E+01 -.385E+01 0.341E+02 -.806E+01 0.171E-02 -.300E-03 0.468E-02 0.250E+02 -.557E+02 -.619E+01 -.288E+02 0.215E+02 -.183E+01 0.385E+01 0.341E+02 0.806E+01 -.171E-02 -.299E-03 -.468E-02 0.235E+01 -.922E+02 0.149E+03 -.287E+02 0.771E+02 -.176E+03 0.265E+02 0.151E+02 0.272E+02 0.478E-03 -.172E-02 0.539E-02 -.235E+01 -.922E+02 -.149E+03 0.287E+02 0.771E+02 0.176E+03 -.265E+02 0.151E+02 -.272E+02 -.479E-03 -.172E-02 -.539E-02 -.235E+01 0.922E+02 -.149E+03 0.287E+02 -.771E+02 0.176E+03 -.265E+02 -.151E+02 -.272E+02 -.478E-03 0.172E-02 -.539E-02 0.235E+01 0.922E+02 0.149E+03 -.287E+02 -.771E+02 -.176E+03 0.265E+02 -.151E+02 0.272E+02 0.479E-03 0.172E-02 0.539E-02 -.169E+02 0.577E+02 0.133E+03 -.169E+01 -.294E+02 -.152E+03 0.185E+02 -.283E+02 0.194E+02 0.187E-02 -.374E-02 0.151E-03 0.169E+02 0.577E+02 -.133E+03 0.169E+01 -.294E+02 0.152E+03 -.185E+02 -.283E+02 -.194E+02 -.187E-02 -.374E-02 -.151E-03 0.169E+02 -.577E+02 -.133E+03 0.169E+01 0.294E+02 0.152E+03 -.185E+02 0.283E+02 -.194E+02 -.187E-02 0.374E-02 -.151E-03 -.169E+02 -.577E+02 0.133E+03 -.169E+01 0.294E+02 -.152E+03 0.185E+02 0.283E+02 0.194E+02 0.187E-02 0.374E-02 0.151E-03 -.149E+02 0.315E+02 -.321E+02 0.341E+02 -.848E+01 0.453E+02 -.192E+02 -.230E+02 -.132E+02 0.115E-03 -.260E-02 0.282E-02 0.149E+02 0.315E+02 0.321E+02 -.341E+02 -.848E+01 -.453E+02 0.192E+02 -.230E+02 0.132E+02 -.115E-03 -.260E-02 -.282E-02 0.149E+02 -.315E+02 0.321E+02 -.341E+02 0.848E+01 -.453E+02 0.192E+02 0.230E+02 0.132E+02 -.115E-03 0.260E-02 -.282E-02 -.149E+02 -.315E+02 -.321E+02 0.341E+02 0.848E+01 0.453E+02 -.192E+02 0.230E+02 -.132E+02 0.115E-03 0.260E-02 0.282E-02 0.250E+02 0.234E-07 -.576E+02 -.534E+02 -.572E-11 0.364E+02 0.285E+02 0.271E-19 0.212E+02 0.465E-02 0.181E-06 -.259E-02 -.250E+02 -.234E-07 0.576E+02 0.534E+02 0.314E-11 -.364E+02 -.285E+02 -.271E-19 -.212E+02 -.465E-02 -.181E-06 0.259E-02 -.733E+02 0.494E-05 -.194E+02 0.810E+02 0.169E-11 0.193E+02 -.770E+01 0.000E+00 0.118E+00 -.369E-03 -.614E-07 0.533E-04 0.733E+02 -.494E-05 0.194E+02 -.810E+02 -.110E-11 -.193E+02 0.770E+01 0.000E+00 -.118E+00 0.369E-03 0.614E-07 -.533E-04 0.134E+02 0.179E-05 -.951E+02 -.152E+02 0.646E-12 0.103E+03 0.192E+01 0.339E-20 -.797E+01 0.239E-03 -.266E-07 -.458E-04 -.134E+02 -.179E-05 0.951E+02 0.152E+02 -.267E-12 -.103E+03 -.192E+01 -.339E-20 0.797E+01 -.239E-03 0.266E-07 0.458E-04 -.495E+02 -.383E-05 -.391E+02 0.560E+02 -.262E-12 0.417E+02 -.641E+01 0.424E-21 -.270E+01 0.363E-04 0.683E-08 -.105E-02 0.495E+02 0.383E-05 0.391E+02 -.560E+02 -.166E-13 -.417E+02 0.641E+01 -.424E-21 0.270E+01 -.363E-04 -.683E-08 0.105E-02 0.510E+02 -.924E-06 -.873E+02 -.563E+02 0.511E-12 0.940E+02 0.518E+01 0.000E+00 -.664E+01 -.174E-03 -.290E-07 -.695E-03 -.510E+02 0.924E-06 0.873E+02 0.563E+02 -.790E-12 -.940E+02 -.518E+01 0.000E+00 0.664E+01 0.174E-03 0.290E-07 0.695E-03 -.375E+02 0.307E+02 -.469E+02 0.422E+02 -.330E+02 0.518E+02 -.462E+01 0.225E+01 -.493E+01 0.117E-04 -.115E-03 -.367E-03 0.375E+02 0.307E+02 0.469E+02 -.422E+02 -.330E+02 -.518E+02 0.462E+01 0.225E+01 0.493E+01 -.117E-04 -.115E-03 0.367E-03 0.375E+02 -.307E+02 0.469E+02 -.422E+02 0.330E+02 -.518E+02 0.462E+01 -.225E+01 0.493E+01 -.117E-04 0.115E-03 0.367E-03 -.375E+02 -.307E+02 -.469E+02 0.422E+02 0.330E+02 0.518E+02 -.462E+01 -.225E+01 -.493E+01 0.117E-04 0.115E-03 -.367E-03 0.449E+02 0.664E+02 0.208E+02 -.496E+02 -.726E+02 -.230E+02 0.464E+01 0.612E+01 0.217E+01 -.764E-04 -.377E-05 -.241E-03 -.449E+02 0.664E+02 -.208E+02 0.496E+02 -.726E+02 0.230E+02 -.464E+01 0.612E+01 -.217E+01 0.763E-04 -.375E-05 0.241E-03 -.449E+02 -.664E+02 -.208E+02 0.496E+02 0.726E+02 0.230E+02 -.464E+01 -.612E+01 -.217E+01 0.764E-04 0.377E-05 0.241E-03 0.449E+02 -.664E+02 0.208E+02 -.496E+02 0.726E+02 -.230E+02 0.464E+01 -.612E+01 0.217E+01 -.763E-04 0.375E-05 -.241E-03 -.690E+02 -.233E+02 0.289E+02 0.763E+02 0.238E+02 -.305E+02 -.737E+01 -.483E+00 0.155E+01 0.424E-03 -.427E-03 0.644E-03 0.690E+02 -.233E+02 -.289E+02 -.763E+02 0.238E+02 0.305E+02 0.737E+01 -.483E+00 -.155E+01 -.424E-03 -.427E-03 -.644E-03 0.690E+02 0.233E+02 -.289E+02 -.763E+02 -.238E+02 0.305E+02 0.737E+01 0.483E+00 -.155E+01 -.424E-03 0.427E-03 -.644E-03 -.690E+02 0.233E+02 0.289E+02 0.763E+02 -.238E+02 -.305E+02 -.737E+01 0.483E+00 0.155E+01 0.424E-03 0.427E-03 0.644E-03 0.401E+01 -.478E+02 -.285E+02 -.541E+01 0.522E+02 0.351E+02 0.146E+01 -.445E+01 -.663E+01 0.340E-03 -.542E-03 0.821E-03 -.401E+01 -.478E+02 0.285E+02 0.541E+01 0.522E+02 -.351E+02 -.146E+01 -.445E+01 0.663E+01 -.340E-03 -.542E-03 -.821E-03 -.401E+01 0.478E+02 0.285E+02 0.541E+01 -.522E+02 -.351E+02 -.146E+01 0.445E+01 0.663E+01 -.340E-03 0.542E-03 -.821E-03 0.401E+01 0.478E+02 -.285E+02 -.541E+01 -.522E+02 0.351E+02 0.146E+01 0.445E+01 -.663E+01 0.340E-03 0.542E-03 0.821E-03 -.689E+02 0.395E+02 0.348E+02 0.760E+02 -.428E+02 -.371E+02 -.711E+01 0.320E+01 0.229E+01 -.107E-03 -.104E-03 0.690E-04 0.689E+02 0.395E+02 -.348E+02 -.760E+02 -.428E+02 0.371E+02 0.711E+01 0.320E+01 -.229E+01 0.107E-03 -.104E-03 -.689E-04 0.689E+02 -.395E+02 -.348E+02 -.760E+02 0.428E+02 0.371E+02 0.711E+01 -.320E+01 -.229E+01 0.107E-03 0.104E-03 -.690E-04 -.689E+02 -.395E+02 0.348E+02 0.760E+02 0.428E+02 -.371E+02 -.711E+01 -.320E+01 0.229E+01 -.107E-03 0.104E-03 0.689E-04 0.185E+02 0.479E+02 -.249E+02 -.215E+02 -.526E+02 0.304E+02 0.315E+01 0.475E+01 -.567E+01 0.221E-03 -.319E-04 -.522E-04 -.185E+02 0.479E+02 0.249E+02 0.215E+02 -.526E+02 -.304E+02 -.315E+01 0.475E+01 0.567E+01 -.221E-03 -.319E-04 0.523E-04 -.185E+02 -.479E+02 0.249E+02 0.215E+02 0.526E+02 -.304E+02 -.315E+01 -.475E+01 0.567E+01 -.221E-03 0.319E-04 0.522E-04 0.185E+02 -.479E+02 -.249E+02 -.215E+02 0.526E+02 0.304E+02 0.315E+01 -.475E+01 -.567E+01 0.221E-03 0.319E-04 -.523E-04 -.659E+01 0.801E+02 -.326E+01 0.767E+01 -.877E+02 0.267E+01 -.117E+01 0.768E+01 0.538E+00 -.851E-04 0.114E-03 0.287E-03 0.659E+01 0.801E+02 0.326E+01 -.767E+01 -.877E+02 -.267E+01 0.117E+01 0.768E+01 -.538E+00 0.852E-04 0.114E-03 -.287E-03 0.659E+01 -.801E+02 0.326E+01 -.767E+01 0.877E+02 -.267E+01 0.117E+01 -.768E+01 -.538E+00 0.851E-04 -.114E-03 -.287E-03 -.659E+01 -.801E+02 -.326E+01 0.767E+01 0.877E+02 0.267E+01 -.117E+01 -.768E+01 0.538E+00 -.852E-04 -.114E-03 0.287E-03 0.437E+02 -.864E+01 0.189E+02 -.503E+02 0.102E+02 -.227E+02 0.661E+01 -.160E+01 0.381E+01 -.133E-03 -.999E-04 0.234E-03 -.437E+02 -.864E+01 -.189E+02 0.503E+02 0.102E+02 0.227E+02 -.661E+01 -.160E+01 -.381E+01 0.133E-03 -.999E-04 -.234E-03 -.437E+02 0.864E+01 -.189E+02 0.503E+02 -.102E+02 0.227E+02 -.661E+01 0.160E+01 -.381E+01 0.133E-03 0.999E-04 -.234E-03 0.437E+02 0.864E+01 0.189E+02 -.503E+02 -.102E+02 -.227E+02 0.661E+01 0.160E+01 0.381E+01 -.133E-03 0.999E-04 0.234E-03 -.583E+02 -.761E-06 0.185E+02 0.652E+02 -.959E-12 -.213E+02 -.689E+01 0.000E+00 0.281E+01 0.487E-03 0.314E-07 -.398E-03 0.583E+02 0.761E-06 -.185E+02 -.652E+02 0.496E-12 0.213E+02 0.689E+01 0.000E+00 -.281E+01 -.487E-03 -.314E-07 0.398E-03 0.874E+01 -.189E-06 -.803E+02 -.882E+01 -.104E-11 0.884E+02 0.105E+00 0.000E+00 -.811E+01 0.610E-03 0.283E-07 0.128E-03 -.874E+01 0.189E-06 0.803E+02 0.882E+01 0.515E-12 -.884E+02 -.105E+00 0.000E+00 0.811E+01 -.610E-03 -.283E-07 -.128E-03 ----------------------------------------------------------------------------------------------- -.642E-10 -.163E-09 0.250E-09 -.409E-13 -.613E-12 0.568E-13 -.213E-13 0.311E-13 0.142E-13 0.635E-14 0.180E-12 0.101E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24642 0.00000 3.92206 -0.061353 0.000000 -0.000617 5.40080 0.00000 5.40804 0.061353 0.000000 0.000617 2.96134 0.00000 8.75521 -0.003279 0.000000 -0.010268 15.68588 0.00000 0.57489 0.003279 0.000000 0.010268 22.56470 5.04038 7.85926 0.008272 -0.004931 -0.006205 15.58294 5.04038 1.36126 -0.008272 -0.004931 0.006205 5.83273 3.11175 1.41605 -0.008272 0.004931 0.006205 12.81449 3.11175 7.91405 0.008272 0.004931 -0.006205 9.32361 0.00000 4.66505 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.44850 4.07607 4.69245 -0.000000 0.000000 -0.000000 14.19872 4.07607 4.63765 -0.000000 0.000000 0.000000 19.29133 4.05778 2.23882 -0.030285 0.055174 0.071683 18.85631 4.05778 6.98169 0.030285 0.055174 -0.071683 9.10610 4.09435 7.03649 0.030285 -0.055174 -0.071683 9.54112 4.09435 2.29361 -0.030285 -0.055174 0.071683 20.97100 5.42479 4.77013 -0.184335 -0.074923 -0.011348 17.17664 5.42479 4.45039 0.184335 -0.074923 0.011348 7.42643 2.72735 4.50518 0.184335 0.074923 0.011348 11.22079 2.72735 4.82492 -0.184335 0.074923 -0.011348 16.72535 2.73431 9.19559 -0.120265 0.011196 0.112533 21.42230 2.73431 0.02492 0.120265 0.011196 -0.112533 11.67209 5.41782 0.07972 0.120265 -0.011196 -0.112533 6.97513 5.41782 9.25038 -0.120265 -0.011196 0.112533 3.84331 0.00000 2.53366 0.020717 0.000000 0.020550 14.80391 0.00000 6.79644 -0.020717 0.000000 -0.020550 2.10001 0.00000 5.71910 -0.004483 0.000000 -0.055865 16.54721 0.00000 3.61100 0.004483 0.000000 0.055865 22.87517 6.36257 1.20799 0.042086 0.001546 -0.042629 15.27247 6.36257 8.01252 -0.042086 0.001546 0.042629 5.52226 1.78956 8.06731 -0.042086 -0.001546 0.042629 13.12496 1.78956 1.26279 0.042086 -0.001546 -0.042629 20.10882 3.79344 8.54175 0.044032 -0.005576 0.030233 18.03883 3.79344 0.67877 -0.044032 -0.005576 -0.030233 8.28862 4.35870 0.73356 -0.044032 0.005576 -0.030233 10.35860 4.35870 8.59654 0.044032 0.005576 0.030233 20.55493 4.36157 3.83997 0.092847 0.018631 0.044742 17.59272 4.36157 5.38055 -0.092847 0.018631 -0.044742 7.84251 3.79056 5.43534 -0.092847 -0.018631 -0.044742 10.80472 3.79056 3.89476 0.092847 -0.018631 0.044742 20.40628 5.16865 6.11906 0.043502 0.051031 -0.100577 17.74137 5.16865 3.10145 -0.043502 0.051031 0.100577 7.99115 2.98349 3.15625 -0.043502 -0.051031 0.100577 10.65607 2.98349 6.17385 0.043502 -0.051031 -0.100577 20.52800 6.76157 4.26662 0.044604 -0.053787 0.029586 17.61964 6.76157 4.95389 -0.044604 -0.053787 -0.029586 7.86943 1.39056 5.00868 -0.044604 0.053787 -0.029586 10.77779 1.39056 4.32142 0.044604 0.053787 0.029586 20.04968 1.40143 9.01227 -0.036966 -0.075245 -0.032513 18.09797 1.40143 0.20824 0.036966 -0.075245 0.032513 8.34776 6.75070 0.26303 0.036966 0.075245 0.032513 10.29947 6.75070 9.06707 -0.036966 0.075245 -0.032513 20.89728 3.02941 1.39120 0.013815 -0.060968 0.187874 17.25037 3.02941 7.82932 -0.013815 -0.060968 -0.187874 7.50016 5.12272 7.88411 -0.013815 0.060968 -0.187874 11.14707 5.12272 1.44599 0.013815 0.060968 0.187874 22.46113 5.48348 4.87412 -0.103332 0.005297 -0.042884 15.68652 5.48348 4.34639 0.103332 0.005297 0.042884 5.93631 2.66865 4.40118 0.103332 -0.005297 0.042884 12.71092 2.66865 4.92892 -0.103332 -0.005297 -0.042884 3.39251 2.67566 0.14922 -0.011679 0.049040 -0.011187 15.25472 2.67566 9.18088 0.011679 0.049040 0.011187 25.00493 5.47647 9.12608 0.011679 -0.049040 0.011187 13.14272 5.47647 0.09443 -0.011679 -0.049040 -0.011187 0.70692 0.00000 2.22460 0.052989 0.000000 -0.050557 17.94030 0.00000 7.10550 -0.052989 0.000000 0.050557 9.68663 0.00000 6.71877 0.086677 0.000000 -0.029537 8.96059 0.00000 2.61133 -0.086677 0.000000 0.029537 3.54198 2.84834 6.12276 0.001224 0.112645 0.000769 15.10524 2.84834 3.20734 -0.001224 0.112645 -0.000769 24.85546 5.30380 3.15255 -0.001224 -0.112645 -0.000769 13.29219 5.30380 6.06796 0.001224 -0.112645 0.000769 19.88067 5.87503 1.46722 0.098949 -0.003633 0.023289 18.26698 5.87503 7.75330 -0.098949 -0.003633 -0.023289 8.51676 2.27710 7.80809 -0.098949 0.003633 -0.023289 10.13046 2.27710 1.52201 0.098949 0.003633 0.023289 19.30584 2.19966 6.21423 0.021959 0.036365 0.020644 18.84181 2.19966 3.00628 -0.021959 0.036365 -0.020644 9.09160 5.95247 3.06107 -0.021959 -0.036365 -0.020644 9.55562 5.95247 6.26903 0.021959 -0.036365 0.020644 3.53726 3.01128 3.21002 -0.040458 0.047088 -0.023340 15.10996 3.01128 6.12008 0.040458 0.047088 0.023340 24.86017 5.14085 6.06528 0.040458 -0.047088 0.023340 13.28747 5.14085 3.15523 -0.040458 -0.047088 -0.023340 11.99398 0.00000 7.88496 0.001197 0.000000 0.014213 6.65324 0.00000 1.44514 -0.001197 0.000000 -0.014213 1.70003 0.00000 2.22541 0.029062 0.000000 -0.076791 16.94719 0.00000 7.10469 -0.029062 0.000000 0.076791 0.48399 0.00000 3.18061 0.062077 0.000000 -0.099578 18.16323 0.00000 6.14949 -0.062077 0.000000 0.099578 10.60955 0.00000 7.12937 0.048338 0.000000 -0.113896 8.03768 0.00000 2.20073 -0.048338 0.000000 0.113896 9.09144 0.00000 7.48750 -0.024651 0.000000 0.054295 9.55578 0.00000 1.84259 0.024651 0.000000 -0.054295 4.18679 2.50621 6.81250 0.020417 -0.060966 0.021324 14.46043 2.50621 2.51760 -0.020417 -0.060966 -0.021324 24.21064 5.64592 2.46281 -0.020417 0.060966 -0.021324 13.93700 5.64592 6.75770 0.020417 0.060966 0.021324 2.98340 2.08126 5.86537 0.003457 -0.084897 -0.015175 15.66382 2.08126 3.46473 -0.003457 -0.084897 0.015175 25.41403 6.07087 3.40994 -0.003457 0.084897 0.015175 12.73361 6.07087 5.81058 0.003457 0.084897 -0.015175 20.85734 5.94920 1.28961 -0.069649 -0.029332 0.007989 17.29031 5.94920 7.93090 0.069649 -0.029332 -0.007989 7.54010 2.20293 7.98570 0.069649 0.029332 -0.007989 11.10712 2.20293 1.34440 -0.069649 0.029332 0.007989 19.72909 6.41807 2.27108 0.057715 -0.013700 -0.019787 18.41856 6.41807 6.94943 -0.057715 -0.013700 0.019787 8.66834 1.73406 7.00422 -0.057715 0.013700 0.019787 9.97888 1.73406 2.32588 0.057715 0.013700 -0.019787 20.16606 1.80608 5.95849 -0.024931 -0.014471 -0.030814 17.98159 1.80608 3.26202 0.024931 -0.014471 0.030814 8.23138 6.34605 3.31682 0.024931 0.014471 0.030814 10.41584 6.34605 6.01328 -0.024931 0.014471 -0.030814 18.94223 1.60320 6.90814 0.076917 0.049563 -0.137498 19.20541 1.60320 2.31237 -0.076917 0.049563 0.137498 9.45520 6.54893 2.36716 -0.076917 -0.049563 0.137498 9.19202 6.54893 6.96294 0.076917 -0.049563 -0.137498 3.67565 2.03587 3.13435 -0.064075 0.054114 -0.045542 14.97157 2.03587 6.19575 0.064075 0.054114 0.045542 24.72178 6.11627 6.14096 0.064075 -0.054114 0.045542 13.42586 6.11627 3.07956 -0.064075 -0.054114 -0.045542 22.19540 3.19658 2.61101 0.057139 -0.044978 0.016142 15.95225 3.19658 6.60951 -0.057139 -0.044978 -0.016142 6.20204 4.95555 6.66430 -0.057139 0.044978 -0.016142 12.44518 4.95555 2.66580 0.057139 0.044978 0.016142 12.92599 0.00000 7.53779 -0.037067 0.000000 0.092208 5.72123 0.00000 1.79231 0.037067 0.000000 -0.092208 12.01034 0.00000 8.86698 0.037094 0.000000 -0.033282 6.63689 0.00000 0.46312 -0.037094 0.000000 0.033282 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3033129563 eV energy without entropy= -688.3033129563 energy(sigma->0) = -688.30331296 d Force = 0.8134311E-02[ 0.240E-02, 0.139E-01] d Energy = 0.8109709E-02 0.246E-04 d Force = 0.6481172E+01[ 0.653E+01, 0.644E+01] d Ewald = 0.7102539E+01-0.621E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.8230397E-02 (-0.3263724E+00) number of electron 560.0000020 magnetization augmentation part 35.1673613 magnetization free energy = -0.675936237120E+03 energy without entropy= -0.675936237120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.6863577E-02 (-0.8274560E-02) number of electron 560.0000020 magnetization augmentation part 35.1652488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0611 1.0611 free energy = -0.675943100697E+03 energy without entropy= -0.675943100697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.5428928E-03 (-0.1995965E-03) number of electron 560.0000020 magnetization augmentation part 35.1651764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3492 1.1484 1.5500 free energy = -0.675942557804E+03 energy without entropy= -0.675942557804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.9510662E-04 (-0.1002912E-03) number of electron 560.0000020 magnetization augmentation part 35.1657800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 2.1160 1.0509 1.0509 free energy = -0.675942462697E+03 energy without entropy= -0.675942462697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) :-0.5064576E-06 (-0.1529080E-04) number of electron 560.0000020 magnetization augmentation part 35.1655447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3791 2.4667 1.1159 1.1159 0.8178 free energy = -0.675942463204E+03 energy without entropy= -0.675942463204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.2786182E-05 (-0.3204587E-05) number of electron 560.0000020 magnetization augmentation part 35.1655447 magnetization free energy = -0.675942465990E+03 energy without entropy= -0.675942465990E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2636 2 -35.2636 3 -35.0337 4 -35.0337 5 -34.8833 6 -34.8833 7 -34.8833 8 -34.8833 9 -39.0100 10 -39.5802 11 -38.8291 12 -38.8291 13 -38.7345 14 -38.7345 15 -38.7345 16 -38.7345 17 -94.9074 18 -94.9074 19 -94.9074 20 -94.9074 21 -94.7634 22 -94.7634 23 -94.7634 24 -94.7634 25 -93.8718 26 -93.8718 27 -93.5078 28 -93.5078 29 -93.2080 30 -93.2080 31 -93.2080 32 -93.2080 33 -74.3126 34 -74.3126 35 -74.3126 36 -74.3126 37 -74.3779 38 -74.3779 39 -74.3779 40 -74.3779 41 -74.4285 42 -74.4285 43 -74.4285 44 -74.4285 45 -74.5369 46 -74.5369 47 -74.5369 48 -74.5369 49 -74.4851 50 -74.4851 51 -74.4851 52 -74.4851 53 -74.4346 54 -74.4346 55 -74.4346 56 -74.4346 57 -74.4980 58 -74.4979 59 -74.4980 60 -74.4979 61 -74.0877 62 -74.0877 63 -74.0877 64 -74.0877 65 -75.7392 66 -75.7392 67 -75.1888 68 -75.1888 69 -75.1097 70 -75.1097 71 -75.1097 72 -75.1097 73 -74.6548 74 -74.6548 75 -74.6548 76 -74.6548 77 -74.9832 78 -74.9832 79 -74.9832 80 -74.9832 81 -74.9442 82 -74.9442 83 -74.9442 84 -74.9442 85 -75.1293 86 -75.1293 87 -38.9345 88 -38.9345 89 -39.4784 90 -39.4784 91 -38.0544 92 -38.0544 93 -39.3195 94 -39.3195 95 -38.2004 96 -38.2004 97 -38.2004 98 -38.2004 99 -38.7483 100 -38.7483 101 -38.7483 102 -38.7483 103 -37.9399 104 -37.9398 105 -37.9399 106 -37.9398 107 -38.4835 108 -38.4834 109 -38.4835 110 -38.4834 111 -38.6602 112 -38.6603 113 -38.6602 114 -38.6603 115 -38.6540 116 -38.6540 117 -38.6540 118 -38.6540 119 -38.5132 120 -38.5132 121 -38.5132 122 -38.5132 123 -38.1863 124 -38.1863 125 -38.1863 126 -38.1863 127 -38.5803 128 -38.5803 129 -38.7592 130 -38.7592 E-fermi : -0.1770 XC(G=0): -8.6235 alpha+bet : -7.8547 Fermi energy: -0.1770027965 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9880 2.00000 2 -27.9880 2.00000 3 -27.7724 2.00000 4 -27.7724 2.00000 5 -27.6196 2.00000 6 -27.6196 2.00000 7 -27.6126 2.00000 8 -27.6125 2.00000 9 -23.3522 2.00000 10 -23.3416 2.00000 11 -23.2858 2.00000 12 -23.2823 2.00000 13 -23.2218 2.00000 14 -23.2147 2.00000 15 -23.1589 2.00000 16 -23.1530 2.00000 17 -20.4746 2.00000 18 -20.4656 2.00000 19 -20.1416 2.00000 20 -20.1257 2.00000 21 -19.8173 2.00000 22 -19.8135 2.00000 23 -19.7487 2.00000 24 -19.7341 2.00000 25 -19.7253 2.00000 26 -19.7125 2.00000 27 -19.6684 2.00000 28 -19.6473 2.00000 29 -19.6352 2.00000 30 -19.6337 2.00000 31 -19.6296 2.00000 32 -19.5983 2.00000 33 -19.5770 2.00000 34 -19.5663 2.00000 35 -19.4494 2.00000 36 -19.4329 2.00000 37 -19.3158 2.00000 38 -19.3138 2.00000 39 -19.1896 2.00000 40 -19.1597 2.00000 41 -19.1259 2.00000 42 -19.1195 2.00000 43 -19.1101 2.00000 44 -19.0860 2.00000 45 -19.0777 2.00000 46 -19.0747 2.00000 47 -19.0722 2.00000 48 -19.0318 2.00000 49 -19.0253 2.00000 50 -19.0227 2.00000 51 -19.0183 2.00000 52 -19.0003 2.00000 53 -18.9848 2.00000 54 -18.9659 2.00000 55 -18.9568 2.00000 56 -18.9398 2.00000 57 -18.9256 2.00000 58 -18.9239 2.00000 59 -18.8964 2.00000 60 -18.8741 2.00000 61 -18.8357 2.00000 62 -18.8158 2.00000 63 -13.5343 2.00000 64 -13.5332 2.00000 65 -13.0600 2.00000 66 -13.0598 2.00000 67 -12.9597 2.00000 68 -12.9575 2.00000 69 -12.8286 2.00000 70 -12.8277 2.00000 71 -11.5088 2.00000 72 -11.5088 2.00000 73 -11.4907 2.00000 74 -11.4882 2.00000 75 -11.4631 2.00000 76 -11.4630 2.00000 77 -11.3089 2.00000 78 -11.3070 2.00000 79 -11.2783 2.00000 80 -11.2747 2.00000 81 -11.2688 2.00000 82 -11.2669 2.00000 83 -11.2149 2.00000 84 -11.2090 2.00000 85 -11.1702 2.00000 86 -11.1660 2.00000 87 -11.1348 2.00000 88 -11.1328 2.00000 89 -11.1193 2.00000 90 -11.1176 2.00000 91 -11.1167 2.00000 92 -11.1128 2.00000 93 -11.1003 2.00000 94 -11.1003 2.00000 95 -9.4806 2.00000 96 -9.2912 2.00000 97 -9.2418 2.00000 98 -9.1683 2.00000 99 -9.0499 2.00000 100 -8.8670 2.00000 101 -8.8453 2.00000 102 -8.7159 2.00000 103 -8.2693 2.00000 104 -8.2470 2.00000 105 -8.0413 2.00000 106 -8.0171 2.00000 107 -7.8007 2.00000 108 -7.7913 2.00000 109 -7.7788 2.00000 110 -7.7295 2.00000 111 -7.6476 2.00000 112 -7.6345 2.00000 113 -7.5610 2.00000 114 -7.5580 2.00000 115 -7.5386 2.00000 116 -7.5113 2.00000 117 -7.4957 2.00000 118 -7.4558 2.00000 119 -7.4003 2.00000 120 -7.3906 2.00000 121 -7.2859 2.00000 122 -7.2810 2.00000 123 -7.2049 2.00000 124 -7.0927 2.00000 125 -7.0176 2.00000 126 -7.0141 2.00000 127 -6.9618 2.00000 128 -6.9049 2.00000 129 -6.8115 2.00000 130 -6.7361 2.00000 131 -6.6120 2.00000 132 -6.5989 2.00000 133 -6.5949 2.00000 134 -6.5703 2.00000 135 -6.5500 2.00000 136 -6.4650 2.00000 137 -6.4240 2.00000 138 -6.3509 2.00000 139 -6.3003 2.00000 140 -6.2558 2.00000 141 -6.2341 2.00000 142 -6.2115 2.00000 143 -6.1421 2.00000 144 -6.1316 2.00000 145 -6.0250 2.00000 146 -6.0047 2.00000 147 -5.8262 2.00000 148 -5.7763 2.00000 149 -5.4917 2.00000 150 -5.4809 2.00000 151 -5.3720 2.00000 152 -5.2971 2.00000 153 -5.2925 2.00000 154 -5.2759 2.00000 155 -4.9351 2.00000 156 -4.8678 2.00000 157 -4.8552 2.00000 158 -4.6707 2.00000 159 -4.6137 2.00000 160 -4.5751 2.00000 161 -4.5318 2.00000 162 -4.4315 2.00000 163 -4.4204 2.00000 164 -4.2615 2.00000 165 -4.2488 2.00000 166 -4.2120 2.00000 167 -4.0626 2.00000 168 -4.0474 2.00000 169 -3.8691 2.00000 170 -3.7190 2.00000 171 -3.6383 2.00000 172 -3.6250 2.00000 173 -3.5279 2.00000 174 -3.5185 2.00000 175 -3.5121 2.00000 176 -3.4942 2.00000 177 -3.4696 2.00000 178 -3.4136 2.00000 179 -3.4097 2.00000 180 -3.3972 2.00000 181 -3.3698 2.00000 182 -3.3239 2.00000 183 -3.2695 2.00000 184 -3.2572 2.00000 185 -3.2506 2.00000 186 -3.2142 2.00000 187 -3.1729 2.00000 188 -3.1266 2.00000 189 -3.0997 2.00000 190 -3.0641 2.00000 191 -3.0309 2.00000 192 -3.0168 2.00000 193 -3.0133 2.00000 194 -2.9949 2.00000 195 -2.9648 2.00000 196 -2.9188 2.00000 197 -2.8999 2.00000 198 -2.8353 2.00000 199 -2.8162 2.00000 200 -2.7934 2.00000 201 -2.7705 2.00000 202 -2.6861 2.00000 203 -2.6329 2.00000 204 -2.6303 2.00000 205 -2.6125 2.00000 206 -2.5802 2.00000 207 -2.5714 2.00000 208 -2.5025 2.00000 209 -2.4705 2.00000 210 -2.4276 2.00000 211 -2.3918 2.00000 212 -2.3298 2.00000 213 -2.3233 2.00000 214 -2.2977 2.00000 215 -2.2853 2.00000 216 -2.2722 2.00000 217 -2.2437 2.00000 218 -2.1776 2.00000 219 -2.0512 2.00000 220 -2.0415 2.00000 221 -2.0276 2.00000 222 -1.9601 2.00000 223 -1.8803 2.00000 224 -1.8282 2.00000 225 -1.7971 2.00000 226 -1.7869 2.00000 227 -1.7480 2.00000 228 -1.7417 2.00000 229 -1.6940 2.00000 230 -1.6659 2.00000 231 -1.6497 2.00000 232 -1.6247 2.00000 233 -1.5976 2.00000 234 -1.5862 2.00000 235 -1.5820 2.00000 236 -1.5074 2.00000 237 -1.5022 2.00000 238 -1.4163 2.00000 239 -1.3951 2.00000 240 -1.3615 2.00000 241 -1.3603 2.00000 242 -1.3339 2.00000 243 -1.2582 2.00000 244 -1.2491 2.00000 245 -1.2009 2.00000 246 -1.1457 2.00000 247 -1.1421 2.00000 248 -1.1311 2.00000 249 -1.0875 2.00000 250 -1.0833 2.00000 251 -1.0404 2.00000 252 -1.0155 2.00000 253 -1.0115 2.00000 254 -1.0092 2.00000 255 -0.9979 2.00000 256 -0.9644 2.00000 257 -0.9404 2.00000 258 -0.9370 2.00000 259 -0.9157 2.00000 260 -0.9125 2.00000 261 -0.9082 2.00000 262 -0.8845 2.00000 263 -0.8838 2.00000 264 -0.8574 2.00000 265 -0.8407 2.00000 266 -0.8247 2.00000 267 -0.7934 2.00000 268 -0.7859 2.00000 269 -0.7617 2.00000 270 -0.7537 2.00000 271 -0.7449 2.00000 272 -0.7439 2.00000 273 -0.7042 2.00000 274 -0.6916 2.00000 275 -0.6237 2.00000 276 -0.5907 2.00000 277 -0.5896 2.00000 278 -0.5869 2.00000 279 -0.4862 2.00000 280 -0.4635 2.00000 281 4.5549 0.00000 282 5.5716 0.00000 283 5.8066 0.00000 284 6.2100 0.00000 285 6.3445 0.00000 286 6.4925 0.00000 287 6.5452 0.00000 288 6.6344 0.00000 289 6.6872 0.00000 290 6.7563 0.00000 291 7.0196 0.00000 292 7.0293 0.00000 293 7.0393 0.00000 294 7.1514 0.00000 295 7.2409 0.00000 296 7.2898 0.00000 297 7.3753 0.00000 298 7.3961 0.00000 299 7.4887 0.00000 300 7.5646 0.00000 301 7.6454 0.00000 302 7.6795 0.00000 303 7.6963 0.00000 304 7.7453 0.00000 305 7.7548 0.00000 306 7.8193 0.00000 307 7.8764 0.00000 308 7.9123 0.00000 309 7.9286 0.00000 310 7.9471 0.00000 311 7.9801 0.00000 312 8.0541 0.00000 313 8.0747 0.00000 314 8.0886 0.00000 315 8.1711 0.00000 316 8.1782 0.00000 317 8.1975 0.00000 318 8.2023 0.00000 319 8.2034 0.00000 320 8.2234 0.00000 321 8.2500 0.00000 322 8.2534 0.00000 323 8.3766 0.00000 324 8.3997 0.00000 325 8.4163 0.00000 326 8.4611 0.00000 327 8.4706 0.00000 328 8.4829 0.00000 329 8.5012 0.00000 330 8.6344 0.00000 331 8.6954 0.00000 332 8.7144 0.00000 333 8.7274 0.00000 334 8.7338 0.00000 335 8.7758 0.00000 336 8.7964 0.00000 337 8.8121 0.00000 338 8.8303 0.00000 339 8.8370 0.00000 340 8.8822 0.00000 341 8.9155 0.00000 342 8.9653 0.00000 343 8.9663 0.00000 344 8.9952 0.00000 345 9.0524 0.00000 346 9.0725 0.00000 347 9.0744 0.00000 348 9.0796 0.00000 349 9.1241 0.00000 350 9.1617 0.00000 351 9.1985 0.00000 352 9.2240 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9880 2.00000 2 -27.9880 2.00000 3 -27.7724 2.00000 4 -27.7724 2.00000 5 -27.6196 2.00000 6 -27.6196 2.00000 7 -27.6125 2.00000 8 -27.6125 2.00000 9 -23.3513 2.00000 10 -23.3426 2.00000 11 -23.2867 2.00000 12 -23.2814 2.00000 13 -23.2224 2.00000 14 -23.2141 2.00000 15 -23.1582 2.00000 16 -23.1536 2.00000 17 -20.4746 2.00000 18 -20.4656 2.00000 19 -20.1416 2.00000 20 -20.1258 2.00000 21 -19.8157 2.00000 22 -19.8153 2.00000 23 -19.7447 2.00000 24 -19.7391 2.00000 25 -19.7207 2.00000 26 -19.7178 2.00000 27 -19.6616 2.00000 28 -19.6430 2.00000 29 -19.6382 2.00000 30 -19.6365 2.00000 31 -19.6265 2.00000 32 -19.6135 2.00000 33 -19.5700 2.00000 34 -19.5651 2.00000 35 -19.4477 2.00000 36 -19.4338 2.00000 37 -19.3175 2.00000 38 -19.3110 2.00000 39 -19.1884 2.00000 40 -19.1662 2.00000 41 -19.1307 2.00000 42 -19.1132 2.00000 43 -19.1105 2.00000 44 -19.0883 2.00000 45 -19.0775 2.00000 46 -19.0717 2.00000 47 -19.0625 2.00000 48 -19.0483 2.00000 49 -19.0242 2.00000 50 -19.0233 2.00000 51 -19.0051 2.00000 52 -19.0026 2.00000 53 -18.9812 2.00000 54 -18.9703 2.00000 55 -18.9584 2.00000 56 -18.9427 2.00000 57 -18.9239 2.00000 58 -18.9233 2.00000 59 -18.8954 2.00000 60 -18.8745 2.00000 61 -18.8363 2.00000 62 -18.8156 2.00000 63 -13.5338 2.00000 64 -13.5337 2.00000 65 -13.0604 2.00000 66 -13.0594 2.00000 67 -12.9591 2.00000 68 -12.9582 2.00000 69 -12.8285 2.00000 70 -12.8276 2.00000 71 -11.5091 2.00000 72 -11.5086 2.00000 73 -11.4899 2.00000 74 -11.4890 2.00000 75 -11.4631 2.00000 76 -11.4630 2.00000 77 -11.3080 2.00000 78 -11.3079 2.00000 79 -11.2777 2.00000 80 -11.2770 2.00000 81 -11.2677 2.00000 82 -11.2671 2.00000 83 -11.2121 2.00000 84 -11.2119 2.00000 85 -11.1680 2.00000 86 -11.1678 2.00000 87 -11.1339 2.00000 88 -11.1338 2.00000 89 -11.1193 2.00000 90 -11.1187 2.00000 91 -11.1145 2.00000 92 -11.1142 2.00000 93 -11.1003 2.00000 94 -11.1003 2.00000 95 -9.4413 2.00000 96 -9.3835 2.00000 97 -9.2037 2.00000 98 -9.1301 2.00000 99 -9.0274 2.00000 100 -8.9469 2.00000 101 -8.7965 2.00000 102 -8.7353 2.00000 103 -8.2693 2.00000 104 -8.2480 2.00000 105 -8.0396 2.00000 106 -8.0148 2.00000 107 -7.7966 2.00000 108 -7.7895 2.00000 109 -7.7791 2.00000 110 -7.7356 2.00000 111 -7.6431 2.00000 112 -7.6386 2.00000 113 -7.5568 2.00000 114 -7.5521 2.00000 115 -7.5167 2.00000 116 -7.5095 2.00000 117 -7.4838 2.00000 118 -7.4800 2.00000 119 -7.4074 2.00000 120 -7.3859 2.00000 121 -7.2901 2.00000 122 -7.2235 2.00000 123 -7.2210 2.00000 124 -7.1334 2.00000 125 -7.0909 2.00000 126 -7.0085 2.00000 127 -6.9767 2.00000 128 -6.9103 2.00000 129 -6.7148 2.00000 130 -6.7005 2.00000 131 -6.6752 2.00000 132 -6.6286 2.00000 133 -6.5678 2.00000 134 -6.5579 2.00000 135 -6.5022 2.00000 136 -6.4813 2.00000 137 -6.4276 2.00000 138 -6.4065 2.00000 139 -6.2724 2.00000 140 -6.2620 2.00000 141 -6.2368 2.00000 142 -6.2169 2.00000 143 -6.1345 2.00000 144 -6.1334 2.00000 145 -6.0299 2.00000 146 -5.9958 2.00000 147 -5.8178 2.00000 148 -5.7865 2.00000 149 -5.4820 2.00000 150 -5.4798 2.00000 151 -5.3720 2.00000 152 -5.3047 2.00000 153 -5.2943 2.00000 154 -5.2846 2.00000 155 -4.9010 2.00000 156 -4.8919 2.00000 157 -4.7956 2.00000 158 -4.7397 2.00000 159 -4.6294 2.00000 160 -4.5418 2.00000 161 -4.5094 2.00000 162 -4.4504 2.00000 163 -4.4273 2.00000 164 -4.2720 2.00000 165 -4.2361 2.00000 166 -4.2249 2.00000 167 -4.0686 2.00000 168 -4.0405 2.00000 169 -3.8771 2.00000 170 -3.7232 2.00000 171 -3.6176 2.00000 172 -3.6091 2.00000 173 -3.5682 2.00000 174 -3.5283 2.00000 175 -3.4974 2.00000 176 -3.4906 2.00000 177 -3.4517 2.00000 178 -3.4459 2.00000 179 -3.4250 2.00000 180 -3.4203 2.00000 181 -3.3413 2.00000 182 -3.3280 2.00000 183 -3.2797 2.00000 184 -3.2322 2.00000 185 -3.2014 2.00000 186 -3.1945 2.00000 187 -3.1618 2.00000 188 -3.1441 2.00000 189 -3.1131 2.00000 190 -3.0911 2.00000 191 -3.0491 2.00000 192 -3.0214 2.00000 193 -3.0031 2.00000 194 -2.9587 2.00000 195 -2.9542 2.00000 196 -2.9287 2.00000 197 -2.9155 2.00000 198 -2.9065 2.00000 199 -2.8252 2.00000 200 -2.7873 2.00000 201 -2.7024 2.00000 202 -2.6856 2.00000 203 -2.6323 2.00000 204 -2.6264 2.00000 205 -2.6130 2.00000 206 -2.6058 2.00000 207 -2.5226 2.00000 208 -2.5064 2.00000 209 -2.4712 2.00000 210 -2.4317 2.00000 211 -2.3589 2.00000 212 -2.3551 2.00000 213 -2.3293 2.00000 214 -2.2917 2.00000 215 -2.2640 2.00000 216 -2.2637 2.00000 217 -2.2581 2.00000 218 -2.2072 2.00000 219 -2.0592 2.00000 220 -2.0334 2.00000 221 -2.0094 2.00000 222 -2.0045 2.00000 223 -1.8566 2.00000 224 -1.8142 2.00000 225 -1.8109 2.00000 226 -1.7668 2.00000 227 -1.7648 2.00000 228 -1.6981 2.00000 229 -1.6915 2.00000 230 -1.6714 2.00000 231 -1.6584 2.00000 232 -1.6560 2.00000 233 -1.6089 2.00000 234 -1.5868 2.00000 235 -1.5444 2.00000 236 -1.5364 2.00000 237 -1.5038 2.00000 238 -1.4219 2.00000 239 -1.3979 2.00000 240 -1.3718 2.00000 241 -1.3380 2.00000 242 -1.3304 2.00000 243 -1.2682 2.00000 244 -1.2601 2.00000 245 -1.2224 2.00000 246 -1.1520 2.00000 247 -1.1296 2.00000 248 -1.1092 2.00000 249 -1.0833 2.00000 250 -1.0598 2.00000 251 -1.0560 2.00000 252 -1.0327 2.00000 253 -1.0135 2.00000 254 -1.0104 2.00000 255 -0.9840 2.00000 256 -0.9716 2.00000 257 -0.9573 2.00000 258 -0.9326 2.00000 259 -0.9089 2.00000 260 -0.9046 2.00000 261 -0.8996 2.00000 262 -0.8930 2.00000 263 -0.8724 2.00000 264 -0.8487 2.00000 265 -0.8181 2.00000 266 -0.8113 2.00000 267 -0.8107 2.00000 268 -0.7955 2.00000 269 -0.7845 2.00000 270 -0.7582 2.00000 271 -0.7412 2.00000 272 -0.7290 2.00000 273 -0.7170 2.00000 274 -0.7058 2.00000 275 -0.6459 2.00000 276 -0.5975 2.00000 277 -0.5866 2.00000 278 -0.5494 2.00000 279 -0.4899 2.00000 280 -0.4747 2.00000 281 4.8801 0.00000 282 5.0578 0.00000 283 5.9335 0.00000 284 6.0907 0.00000 285 6.3679 0.00000 286 6.4157 0.00000 287 6.5188 0.00000 288 6.6583 0.00000 289 6.7424 0.00000 290 6.9263 0.00000 291 6.9610 0.00000 292 7.0886 0.00000 293 7.1909 0.00000 294 7.1985 0.00000 295 7.2903 0.00000 296 7.3291 0.00000 297 7.3531 0.00000 298 7.4559 0.00000 299 7.5010 0.00000 300 7.5312 0.00000 301 7.5847 0.00000 302 7.6280 0.00000 303 7.6848 0.00000 304 7.7072 0.00000 305 7.7383 0.00000 306 7.7818 0.00000 307 7.8384 0.00000 308 7.9036 0.00000 309 7.9465 0.00000 310 7.9668 0.00000 311 7.9755 0.00000 312 8.0228 0.00000 313 8.0531 0.00000 314 8.0882 0.00000 315 8.1219 0.00000 316 8.1467 0.00000 317 8.1665 0.00000 318 8.1981 0.00000 319 8.2017 0.00000 320 8.2395 0.00000 321 8.2780 0.00000 322 8.2847 0.00000 323 8.4127 0.00000 324 8.4174 0.00000 325 8.4641 0.00000 326 8.4716 0.00000 327 8.4914 0.00000 328 8.4969 0.00000 329 8.5472 0.00000 330 8.5820 0.00000 331 8.5881 0.00000 332 8.6475 0.00000 333 8.7009 0.00000 334 8.7316 0.00000 335 8.7395 0.00000 336 8.7859 0.00000 337 8.7938 0.00000 338 8.8334 0.00000 339 8.8647 0.00000 340 8.8744 0.00000 341 8.9336 0.00000 342 8.9433 0.00000 343 8.9559 0.00000 344 9.0009 0.00000 345 9.0618 0.00000 346 9.0921 0.00000 347 9.1155 0.00000 348 9.1426 0.00000 349 9.1706 0.00000 350 9.1830 0.00000 351 9.1891 0.00000 352 9.2071 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9880 2.00000 2 -27.9880 2.00000 3 -27.7724 2.00000 4 -27.7724 2.00000 5 -27.6196 2.00000 6 -27.6196 2.00000 7 -27.6126 2.00000 8 -27.6125 2.00000 9 -23.3504 2.00000 10 -23.3435 2.00000 11 -23.2878 2.00000 12 -23.2804 2.00000 13 -23.2230 2.00000 14 -23.2135 2.00000 15 -23.1577 2.00000 16 -23.1543 2.00000 17 -20.4746 2.00000 18 -20.4657 2.00000 19 -20.1415 2.00000 20 -20.1257 2.00000 21 -19.8157 2.00000 22 -19.8156 2.00000 23 -19.7426 2.00000 24 -19.7384 2.00000 25 -19.7262 2.00000 26 -19.7169 2.00000 27 -19.6589 2.00000 28 -19.6478 2.00000 29 -19.6383 2.00000 30 -19.6279 2.00000 31 -19.6274 2.00000 32 -19.6184 2.00000 33 -19.5742 2.00000 34 -19.5597 2.00000 35 -19.4478 2.00000 36 -19.4343 2.00000 37 -19.3186 2.00000 38 -19.3099 2.00000 39 -19.1866 2.00000 40 -19.1703 2.00000 41 -19.1373 2.00000 42 -19.1106 2.00000 43 -19.1041 2.00000 44 -19.0828 2.00000 45 -19.0765 2.00000 46 -19.0735 2.00000 47 -19.0708 2.00000 48 -19.0480 2.00000 49 -19.0286 2.00000 50 -19.0113 2.00000 51 -19.0096 2.00000 52 -18.9964 2.00000 53 -18.9912 2.00000 54 -18.9701 2.00000 55 -18.9549 2.00000 56 -18.9415 2.00000 57 -18.9257 2.00000 58 -18.9237 2.00000 59 -18.8946 2.00000 60 -18.8751 2.00000 61 -18.8370 2.00000 62 -18.8152 2.00000 63 -13.5342 2.00000 64 -13.5333 2.00000 65 -13.0607 2.00000 66 -13.0591 2.00000 67 -12.9588 2.00000 68 -12.9583 2.00000 69 -12.8293 2.00000 70 -12.8267 2.00000 71 -11.5095 2.00000 72 -11.5085 2.00000 73 -11.4897 2.00000 74 -11.4891 2.00000 75 -11.4631 2.00000 76 -11.4630 2.00000 77 -11.3087 2.00000 78 -11.3071 2.00000 79 -11.2775 2.00000 80 -11.2762 2.00000 81 -11.2683 2.00000 82 -11.2680 2.00000 83 -11.2151 2.00000 84 -11.2084 2.00000 85 -11.1696 2.00000 86 -11.1674 2.00000 87 -11.1351 2.00000 88 -11.1323 2.00000 89 -11.1190 2.00000 90 -11.1182 2.00000 91 -11.1173 2.00000 92 -11.1121 2.00000 93 -11.1006 2.00000 94 -11.1002 2.00000 95 -9.4841 2.00000 96 -9.2754 2.00000 97 -9.2179 2.00000 98 -9.1321 2.00000 99 -9.0850 2.00000 100 -8.9206 2.00000 101 -8.9000 2.00000 102 -8.6399 2.00000 103 -8.2690 2.00000 104 -8.2521 2.00000 105 -8.0422 2.00000 106 -8.0141 2.00000 107 -7.7949 2.00000 108 -7.7881 2.00000 109 -7.7762 2.00000 110 -7.7489 2.00000 111 -7.6633 2.00000 112 -7.5849 2.00000 113 -7.5625 2.00000 114 -7.5514 2.00000 115 -7.5308 2.00000 116 -7.5033 2.00000 117 -7.4903 2.00000 118 -7.4873 2.00000 119 -7.3936 2.00000 120 -7.3884 2.00000 121 -7.2935 2.00000 122 -7.2637 2.00000 123 -7.2412 2.00000 124 -7.1011 2.00000 125 -7.0801 2.00000 126 -6.9904 2.00000 127 -6.9854 2.00000 128 -6.8632 2.00000 129 -6.8101 2.00000 130 -6.7511 2.00000 131 -6.6007 2.00000 132 -6.5842 2.00000 133 -6.5817 2.00000 134 -6.5199 2.00000 135 -6.5089 2.00000 136 -6.4887 2.00000 137 -6.4494 2.00000 138 -6.4294 2.00000 139 -6.2852 2.00000 140 -6.2438 2.00000 141 -6.2344 2.00000 142 -6.2076 2.00000 143 -6.1478 2.00000 144 -6.1264 2.00000 145 -6.0403 2.00000 146 -5.9820 2.00000 147 -5.8102 2.00000 148 -5.7975 2.00000 149 -5.4793 2.00000 150 -5.4694 2.00000 151 -5.3740 2.00000 152 -5.3594 2.00000 153 -5.2845 2.00000 154 -5.2458 2.00000 155 -4.9217 2.00000 156 -4.8718 2.00000 157 -4.7810 2.00000 158 -4.6993 2.00000 159 -4.6987 2.00000 160 -4.5196 2.00000 161 -4.5087 2.00000 162 -4.4924 2.00000 163 -4.3883 2.00000 164 -4.2867 2.00000 165 -4.2474 2.00000 166 -4.2269 2.00000 167 -4.0523 2.00000 168 -4.0431 2.00000 169 -3.8811 2.00000 170 -3.7001 2.00000 171 -3.6413 2.00000 172 -3.6206 2.00000 173 -3.5537 2.00000 174 -3.5436 2.00000 175 -3.5147 2.00000 176 -3.4800 2.00000 177 -3.4481 2.00000 178 -3.4382 2.00000 179 -3.4349 2.00000 180 -3.4098 2.00000 181 -3.3465 2.00000 182 -3.3219 2.00000 183 -3.2729 2.00000 184 -3.2600 2.00000 185 -3.2365 2.00000 186 -3.1920 2.00000 187 -3.1487 2.00000 188 -3.1295 2.00000 189 -3.1010 2.00000 190 -3.0818 2.00000 191 -3.0233 2.00000 192 -3.0198 2.00000 193 -3.0048 2.00000 194 -2.9700 2.00000 195 -2.9490 2.00000 196 -2.9373 2.00000 197 -2.9066 2.00000 198 -2.8966 2.00000 199 -2.8071 2.00000 200 -2.7799 2.00000 201 -2.6951 2.00000 202 -2.6492 2.00000 203 -2.6383 2.00000 204 -2.6265 2.00000 205 -2.6203 2.00000 206 -2.6034 2.00000 207 -2.6002 2.00000 208 -2.4805 2.00000 209 -2.4649 2.00000 210 -2.4345 2.00000 211 -2.3954 2.00000 212 -2.3404 2.00000 213 -2.3182 2.00000 214 -2.2981 2.00000 215 -2.2667 2.00000 216 -2.2454 2.00000 217 -2.2309 2.00000 218 -2.2284 2.00000 219 -2.0589 2.00000 220 -2.0580 2.00000 221 -2.0304 2.00000 222 -1.9391 2.00000 223 -1.8888 2.00000 224 -1.8449 2.00000 225 -1.8220 2.00000 226 -1.7611 2.00000 227 -1.7423 2.00000 228 -1.7386 2.00000 229 -1.6897 2.00000 230 -1.6726 2.00000 231 -1.6394 2.00000 232 -1.6327 2.00000 233 -1.5913 2.00000 234 -1.5840 2.00000 235 -1.5464 2.00000 236 -1.5379 2.00000 237 -1.5135 2.00000 238 -1.4135 2.00000 239 -1.4054 2.00000 240 -1.3579 2.00000 241 -1.3394 2.00000 242 -1.3352 2.00000 243 -1.3176 2.00000 244 -1.2552 2.00000 245 -1.2391 2.00000 246 -1.1526 2.00000 247 -1.1182 2.00000 248 -1.0915 2.00000 249 -1.0738 2.00000 250 -1.0684 2.00000 251 -1.0345 2.00000 252 -1.0308 2.00000 253 -1.0161 2.00000 254 -1.0058 2.00000 255 -0.9771 2.00000 256 -0.9631 2.00000 257 -0.9516 2.00000 258 -0.9273 2.00000 259 -0.9238 2.00000 260 -0.9093 2.00000 261 -0.8970 2.00000 262 -0.8948 2.00000 263 -0.8658 2.00000 264 -0.8393 2.00000 265 -0.8323 2.00000 266 -0.8217 2.00000 267 -0.8151 2.00000 268 -0.8128 2.00000 269 -0.7941 2.00000 270 -0.7541 2.00000 271 -0.7331 2.00000 272 -0.7284 2.00000 273 -0.7111 2.00000 274 -0.7078 2.00000 275 -0.6501 2.00000 276 -0.6122 2.00000 277 -0.5845 2.00000 278 -0.5495 2.00000 279 -0.4769 2.00000 280 -0.4732 2.00000 281 5.0475 0.00000 282 5.2812 0.00000 283 5.3023 0.00000 284 6.0657 0.00000 285 6.3114 0.00000 286 6.4533 0.00000 287 6.6747 0.00000 288 6.7386 0.00000 289 6.7576 0.00000 290 6.8513 0.00000 291 7.0777 0.00000 292 7.1160 0.00000 293 7.1873 0.00000 294 7.2485 0.00000 295 7.3207 0.00000 296 7.3520 0.00000 297 7.4500 0.00000 298 7.4667 0.00000 299 7.4745 0.00000 300 7.4824 0.00000 301 7.5339 0.00000 302 7.6732 0.00000 303 7.7030 0.00000 304 7.7408 0.00000 305 7.7927 0.00000 306 7.8075 0.00000 307 7.8179 0.00000 308 7.8593 0.00000 309 7.9070 0.00000 310 7.9317 0.00000 311 7.9475 0.00000 312 7.9895 0.00000 313 8.0285 0.00000 314 8.0616 0.00000 315 8.1218 0.00000 316 8.1581 0.00000 317 8.1812 0.00000 318 8.2124 0.00000 319 8.2209 0.00000 320 8.2605 0.00000 321 8.2809 0.00000 322 8.3382 0.00000 323 8.3508 0.00000 324 8.4092 0.00000 325 8.4465 0.00000 326 8.4713 0.00000 327 8.4725 0.00000 328 8.4979 0.00000 329 8.5670 0.00000 330 8.5780 0.00000 331 8.6128 0.00000 332 8.6484 0.00000 333 8.6797 0.00000 334 8.7015 0.00000 335 8.7104 0.00000 336 8.7267 0.00000 337 8.7870 0.00000 338 8.8015 0.00000 339 8.8188 0.00000 340 8.9131 0.00000 341 8.9260 0.00000 342 8.9473 0.00000 343 8.9484 0.00000 344 8.9914 0.00000 345 9.0541 0.00000 346 9.0697 0.00000 347 9.0726 0.00000 348 9.0936 0.00000 349 9.1550 0.00000 350 9.2040 0.00000 351 9.2353 0.00000 352 9.2437 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9880 2.00000 2 -27.9880 2.00000 3 -27.7724 2.00000 4 -27.7724 2.00000 5 -27.6196 2.00000 6 -27.6196 2.00000 7 -27.6126 2.00000 8 -27.6125 2.00000 9 -23.3515 2.00000 10 -23.3409 2.00000 11 -23.2854 2.00000 12 -23.2820 2.00000 13 -23.2224 2.00000 14 -23.2153 2.00000 15 -23.1591 2.00000 16 -23.1532 2.00000 17 -20.4715 2.00000 18 -20.4686 2.00000 19 -20.1375 2.00000 20 -20.1300 2.00000 21 -19.8197 2.00000 22 -19.8139 2.00000 23 -19.7733 2.00000 24 -19.7255 2.00000 25 -19.7141 2.00000 26 -19.7059 2.00000 27 -19.6615 2.00000 28 -19.6443 2.00000 29 -19.6367 2.00000 30 -19.6334 2.00000 31 -19.6225 2.00000 32 -19.6075 2.00000 33 -19.5719 2.00000 34 -19.5703 2.00000 35 -19.4759 2.00000 36 -19.4035 2.00000 37 -19.3360 2.00000 38 -19.2911 2.00000 39 -19.1873 2.00000 40 -19.1585 2.00000 41 -19.1259 2.00000 42 -19.1208 2.00000 43 -19.1042 2.00000 44 -19.0873 2.00000 45 -19.0760 2.00000 46 -19.0738 2.00000 47 -19.0735 2.00000 48 -19.0450 2.00000 49 -19.0362 2.00000 50 -19.0258 2.00000 51 -19.0060 2.00000 52 -18.9986 2.00000 53 -18.9821 2.00000 54 -18.9689 2.00000 55 -18.9581 2.00000 56 -18.9435 2.00000 57 -18.9294 2.00000 58 -18.9221 2.00000 59 -18.8959 2.00000 60 -18.8727 2.00000 61 -18.8352 2.00000 62 -18.8155 2.00000 63 -13.5373 2.00000 64 -13.5367 2.00000 65 -13.0540 2.00000 66 -13.0526 2.00000 67 -12.9605 2.00000 68 -12.9581 2.00000 69 -12.8293 2.00000 70 -12.8265 2.00000 71 -11.5103 2.00000 72 -11.5094 2.00000 73 -11.4905 2.00000 74 -11.4889 2.00000 75 -11.4686 2.00000 76 -11.4681 2.00000 77 -11.3049 2.00000 78 -11.3033 2.00000 79 -11.2794 2.00000 80 -11.2756 2.00000 81 -11.2687 2.00000 82 -11.2666 2.00000 83 -11.2164 2.00000 84 -11.2099 2.00000 85 -11.1700 2.00000 86 -11.1656 2.00000 87 -11.1349 2.00000 88 -11.1325 2.00000 89 -11.1193 2.00000 90 -11.1191 2.00000 91 -11.1157 2.00000 92 -11.1127 2.00000 93 -11.1002 2.00000 94 -11.0990 2.00000 95 -9.3762 2.00000 96 -9.2806 2.00000 97 -9.1701 2.00000 98 -9.1503 2.00000 99 -9.0141 2.00000 100 -8.9813 2.00000 101 -8.9486 2.00000 102 -8.8192 2.00000 103 -8.2636 2.00000 104 -8.2544 2.00000 105 -8.0336 2.00000 106 -8.0328 2.00000 107 -7.7864 2.00000 108 -7.7830 2.00000 109 -7.7810 2.00000 110 -7.7809 2.00000 111 -7.6431 2.00000 112 -7.6144 2.00000 113 -7.5565 2.00000 114 -7.5492 2.00000 115 -7.5000 2.00000 116 -7.4925 2.00000 117 -7.4874 2.00000 118 -7.4850 2.00000 119 -7.4611 2.00000 120 -7.3571 2.00000 121 -7.3053 2.00000 122 -7.2560 2.00000 123 -7.1907 2.00000 124 -7.1724 2.00000 125 -7.0469 2.00000 126 -6.9382 2.00000 127 -6.9149 2.00000 128 -6.8890 2.00000 129 -6.7641 2.00000 130 -6.7068 2.00000 131 -6.6551 2.00000 132 -6.6028 2.00000 133 -6.5539 2.00000 134 -6.5167 2.00000 135 -6.5114 2.00000 136 -6.4293 2.00000 137 -6.3953 2.00000 138 -6.3917 2.00000 139 -6.3245 2.00000 140 -6.3108 2.00000 141 -6.3021 2.00000 142 -6.2025 2.00000 143 -6.1860 2.00000 144 -6.1525 2.00000 145 -6.0090 2.00000 146 -6.0026 2.00000 147 -5.8213 2.00000 148 -5.7660 2.00000 149 -5.5014 2.00000 150 -5.4894 2.00000 151 -5.3711 2.00000 152 -5.2861 2.00000 153 -5.2662 2.00000 154 -5.2373 2.00000 155 -4.9612 2.00000 156 -4.8765 2.00000 157 -4.8285 2.00000 158 -4.6913 2.00000 159 -4.6286 2.00000 160 -4.5983 2.00000 161 -4.4851 2.00000 162 -4.4412 2.00000 163 -4.3897 2.00000 164 -4.3119 2.00000 165 -4.2090 2.00000 166 -4.1995 2.00000 167 -4.0722 2.00000 168 -4.0566 2.00000 169 -3.8366 2.00000 170 -3.8337 2.00000 171 -3.6555 2.00000 172 -3.5736 2.00000 173 -3.5725 2.00000 174 -3.5639 2.00000 175 -3.5040 2.00000 176 -3.4789 2.00000 177 -3.4542 2.00000 178 -3.4395 2.00000 179 -3.4271 2.00000 180 -3.3838 2.00000 181 -3.2487 2.00000 182 -3.2391 2.00000 183 -3.2314 2.00000 184 -3.2053 2.00000 185 -3.2017 2.00000 186 -3.1909 2.00000 187 -3.1506 2.00000 188 -3.1286 2.00000 189 -3.1051 2.00000 190 -3.0925 2.00000 191 -3.0764 2.00000 192 -3.0382 2.00000 193 -3.0054 2.00000 194 -2.9772 2.00000 195 -2.9454 2.00000 196 -2.9203 2.00000 197 -2.8752 2.00000 198 -2.8745 2.00000 199 -2.8681 2.00000 200 -2.8060 2.00000 201 -2.7261 2.00000 202 -2.6888 2.00000 203 -2.6844 2.00000 204 -2.6794 2.00000 205 -2.6365 2.00000 206 -2.6213 2.00000 207 -2.5975 2.00000 208 -2.5363 2.00000 209 -2.4648 2.00000 210 -2.4528 2.00000 211 -2.4087 2.00000 212 -2.3624 2.00000 213 -2.3388 2.00000 214 -2.2938 2.00000 215 -2.2597 2.00000 216 -2.2145 2.00000 217 -2.1968 2.00000 218 -2.1767 2.00000 219 -2.0639 2.00000 220 -2.0582 2.00000 221 -1.9499 2.00000 222 -1.9458 2.00000 223 -1.8345 2.00000 224 -1.8130 2.00000 225 -1.7917 2.00000 226 -1.7823 2.00000 227 -1.7273 2.00000 228 -1.6996 2.00000 229 -1.6871 2.00000 230 -1.6758 2.00000 231 -1.6545 2.00000 232 -1.6320 2.00000 233 -1.6290 2.00000 234 -1.6210 2.00000 235 -1.5993 2.00000 236 -1.5675 2.00000 237 -1.4896 2.00000 238 -1.4656 2.00000 239 -1.3800 2.00000 240 -1.3680 2.00000 241 -1.3548 2.00000 242 -1.3141 2.00000 243 -1.2521 2.00000 244 -1.2394 2.00000 245 -1.1693 2.00000 246 -1.1470 2.00000 247 -1.1413 2.00000 248 -1.1292 2.00000 249 -1.0838 2.00000 250 -1.0662 2.00000 251 -1.0506 2.00000 252 -1.0452 2.00000 253 -1.0234 2.00000 254 -1.0180 2.00000 255 -1.0104 2.00000 256 -0.9685 2.00000 257 -0.9627 2.00000 258 -0.9442 2.00000 259 -0.9258 2.00000 260 -0.9099 2.00000 261 -0.9097 2.00000 262 -0.8914 2.00000 263 -0.8804 2.00000 264 -0.8512 2.00000 265 -0.8421 2.00000 266 -0.8142 2.00000 267 -0.8137 2.00000 268 -0.7980 2.00000 269 -0.7907 2.00000 270 -0.7790 2.00000 271 -0.7658 2.00000 272 -0.7470 2.00000 273 -0.7242 2.00000 274 -0.6718 2.00000 275 -0.6200 2.00000 276 -0.5973 2.00000 277 -0.5836 2.00000 278 -0.5822 2.00000 279 -0.4867 2.00000 280 -0.4568 2.00000 281 5.1075 0.00000 282 5.2800 0.00000 283 6.0079 0.00000 284 6.0925 0.00000 285 6.1021 0.00000 286 6.2139 0.00000 287 6.6833 0.00000 288 6.7016 0.00000 289 6.7375 0.00000 290 6.8869 0.00000 291 6.9265 0.00000 292 7.0195 0.00000 293 7.0419 0.00000 294 7.0641 0.00000 295 7.2628 0.00000 296 7.2915 0.00000 297 7.3167 0.00000 298 7.4390 0.00000 299 7.4396 0.00000 300 7.5586 0.00000 301 7.5759 0.00000 302 7.6182 0.00000 303 7.6353 0.00000 304 7.7181 0.00000 305 7.7334 0.00000 306 7.7533 0.00000 307 7.8461 0.00000 308 7.9048 0.00000 309 7.9309 0.00000 310 7.9338 0.00000 311 7.9922 0.00000 312 8.0237 0.00000 313 8.0473 0.00000 314 8.0626 0.00000 315 8.0758 0.00000 316 8.1179 0.00000 317 8.1654 0.00000 318 8.2257 0.00000 319 8.2563 0.00000 320 8.2652 0.00000 321 8.3218 0.00000 322 8.3419 0.00000 323 8.4235 0.00000 324 8.4359 0.00000 325 8.5132 0.00000 326 8.5152 0.00000 327 8.5325 0.00000 328 8.5533 0.00000 329 8.5574 0.00000 330 8.6587 0.00000 331 8.6639 0.00000 332 8.6984 0.00000 333 8.7101 0.00000 334 8.7630 0.00000 335 8.8194 0.00000 336 8.8245 0.00000 337 8.8271 0.00000 338 8.8674 0.00000 339 8.9189 0.00000 340 8.9349 0.00000 341 8.9567 0.00000 342 8.9577 0.00000 343 8.9676 0.00000 344 9.0465 0.00000 345 9.0493 0.00000 346 9.1041 0.00000 347 9.1129 0.00000 348 9.1188 0.00000 349 9.1296 0.00000 350 9.1351 0.00000 351 9.2447 0.00000 352 9.2571 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9880 2.00000 2 -27.9880 2.00000 3 -27.7724 2.00000 4 -27.7724 2.00000 5 -27.6196 2.00000 6 -27.6196 2.00000 7 -27.6126 2.00000 8 -27.6126 2.00000 9 -23.3507 2.00000 10 -23.3419 2.00000 11 -23.2865 2.00000 12 -23.2810 2.00000 13 -23.2231 2.00000 14 -23.2147 2.00000 15 -23.1586 2.00000 16 -23.1539 2.00000 17 -20.4717 2.00000 18 -20.4688 2.00000 19 -20.1375 2.00000 20 -20.1302 2.00000 21 -19.8206 2.00000 22 -19.8169 2.00000 23 -19.7632 2.00000 24 -19.7291 2.00000 25 -19.7186 2.00000 26 -19.7030 2.00000 27 -19.6686 2.00000 28 -19.6412 2.00000 29 -19.6392 2.00000 30 -19.6271 2.00000 31 -19.6199 2.00000 32 -19.6137 2.00000 33 -19.5708 2.00000 34 -19.5708 2.00000 35 -19.4742 2.00000 36 -19.4050 2.00000 37 -19.3364 2.00000 38 -19.2886 2.00000 39 -19.1863 2.00000 40 -19.1656 2.00000 41 -19.1308 2.00000 42 -19.1145 2.00000 43 -19.1054 2.00000 44 -19.0833 2.00000 45 -19.0759 2.00000 46 -19.0754 2.00000 47 -19.0717 2.00000 48 -19.0445 2.00000 49 -19.0406 2.00000 50 -19.0210 2.00000 51 -19.0063 2.00000 52 -18.9989 2.00000 53 -18.9855 2.00000 54 -18.9673 2.00000 55 -18.9585 2.00000 56 -18.9419 2.00000 57 -18.9264 2.00000 58 -18.9259 2.00000 59 -18.8950 2.00000 60 -18.8742 2.00000 61 -18.8357 2.00000 62 -18.8152 2.00000 63 -13.5370 2.00000 64 -13.5369 2.00000 65 -13.0537 2.00000 66 -13.0528 2.00000 67 -12.9596 2.00000 68 -12.9590 2.00000 69 -12.8280 2.00000 70 -12.8277 2.00000 71 -11.5102 2.00000 72 -11.5098 2.00000 73 -11.4901 2.00000 74 -11.4892 2.00000 75 -11.4685 2.00000 76 -11.4682 2.00000 77 -11.3041 2.00000 78 -11.3040 2.00000 79 -11.2786 2.00000 80 -11.2776 2.00000 81 -11.2678 2.00000 82 -11.2670 2.00000 83 -11.2134 2.00000 84 -11.2132 2.00000 85 -11.1678 2.00000 86 -11.1677 2.00000 87 -11.1338 2.00000 88 -11.1336 2.00000 89 -11.1196 2.00000 90 -11.1192 2.00000 91 -11.1142 2.00000 92 -11.1141 2.00000 93 -11.0996 2.00000 94 -11.0995 2.00000 95 -9.3810 2.00000 96 -9.2661 2.00000 97 -9.1688 2.00000 98 -9.1464 2.00000 99 -9.0199 2.00000 100 -8.9868 2.00000 101 -8.9612 2.00000 102 -8.8098 2.00000 103 -8.2636 2.00000 104 -8.2549 2.00000 105 -8.0342 2.00000 106 -8.0307 2.00000 107 -7.7971 2.00000 108 -7.7832 2.00000 109 -7.7782 2.00000 110 -7.7638 2.00000 111 -7.6547 2.00000 112 -7.6290 2.00000 113 -7.5548 2.00000 114 -7.5287 2.00000 115 -7.5251 2.00000 116 -7.5021 2.00000 117 -7.4885 2.00000 118 -7.4672 2.00000 119 -7.4288 2.00000 120 -7.3681 2.00000 121 -7.3021 2.00000 122 -7.2538 2.00000 123 -7.2021 2.00000 124 -7.1630 2.00000 125 -7.0861 2.00000 126 -6.9319 2.00000 127 -6.9155 2.00000 128 -6.8866 2.00000 129 -6.7148 2.00000 130 -6.7129 2.00000 131 -6.6628 2.00000 132 -6.6395 2.00000 133 -6.5291 2.00000 134 -6.5285 2.00000 135 -6.5182 2.00000 136 -6.4416 2.00000 137 -6.3979 2.00000 138 -6.3582 2.00000 139 -6.3453 2.00000 140 -6.3172 2.00000 141 -6.2574 2.00000 142 -6.2014 2.00000 143 -6.1875 2.00000 144 -6.1818 2.00000 145 -6.0158 2.00000 146 -5.9914 2.00000 147 -5.8068 2.00000 148 -5.7817 2.00000 149 -5.4895 2.00000 150 -5.4775 2.00000 151 -5.3711 2.00000 152 -5.2853 2.00000 153 -5.2814 2.00000 154 -5.2538 2.00000 155 -4.9258 2.00000 156 -4.9235 2.00000 157 -4.7773 2.00000 158 -4.7323 2.00000 159 -4.6446 2.00000 160 -4.5453 2.00000 161 -4.4767 2.00000 162 -4.4537 2.00000 163 -4.4160 2.00000 164 -4.3098 2.00000 165 -4.2275 2.00000 166 -4.1932 2.00000 167 -4.0755 2.00000 168 -4.0569 2.00000 169 -3.8362 2.00000 170 -3.8231 2.00000 171 -3.6592 2.00000 172 -3.5972 2.00000 173 -3.5909 2.00000 174 -3.5205 2.00000 175 -3.4965 2.00000 176 -3.4892 2.00000 177 -3.4580 2.00000 178 -3.4438 2.00000 179 -3.4208 2.00000 180 -3.3842 2.00000 181 -3.2847 2.00000 182 -3.2168 2.00000 183 -3.2120 2.00000 184 -3.1981 2.00000 185 -3.1797 2.00000 186 -3.1751 2.00000 187 -3.1530 2.00000 188 -3.1360 2.00000 189 -3.1154 2.00000 190 -3.0897 2.00000 191 -3.0896 2.00000 192 -3.0424 2.00000 193 -3.0416 2.00000 194 -2.9454 2.00000 195 -2.9259 2.00000 196 -2.9237 2.00000 197 -2.8862 2.00000 198 -2.8403 2.00000 199 -2.8308 2.00000 200 -2.8129 2.00000 201 -2.7340 2.00000 202 -2.7321 2.00000 203 -2.6912 2.00000 204 -2.6871 2.00000 205 -2.6338 2.00000 206 -2.6297 2.00000 207 -2.5923 2.00000 208 -2.5856 2.00000 209 -2.4387 2.00000 210 -2.4254 2.00000 211 -2.3886 2.00000 212 -2.3477 2.00000 213 -2.3293 2.00000 214 -2.3229 2.00000 215 -2.2388 2.00000 216 -2.2244 2.00000 217 -2.2132 2.00000 218 -2.1928 2.00000 219 -2.0642 2.00000 220 -2.0585 2.00000 221 -1.9525 2.00000 222 -1.9446 2.00000 223 -1.8318 2.00000 224 -1.8229 2.00000 225 -1.8005 2.00000 226 -1.7841 2.00000 227 -1.7316 2.00000 228 -1.7091 2.00000 229 -1.6926 2.00000 230 -1.6568 2.00000 231 -1.6484 2.00000 232 -1.6452 2.00000 233 -1.6378 2.00000 234 -1.6038 2.00000 235 -1.5641 2.00000 236 -1.5489 2.00000 237 -1.5053 2.00000 238 -1.4903 2.00000 239 -1.3933 2.00000 240 -1.3599 2.00000 241 -1.3355 2.00000 242 -1.3282 2.00000 243 -1.2611 2.00000 244 -1.2459 2.00000 245 -1.2067 2.00000 246 -1.1539 2.00000 247 -1.1164 2.00000 248 -1.0951 2.00000 249 -1.0796 2.00000 250 -1.0788 2.00000 251 -1.0681 2.00000 252 -1.0413 2.00000 253 -1.0220 2.00000 254 -0.9996 2.00000 255 -0.9979 2.00000 256 -0.9753 2.00000 257 -0.9633 2.00000 258 -0.9358 2.00000 259 -0.9336 2.00000 260 -0.9006 2.00000 261 -0.8897 2.00000 262 -0.8838 2.00000 263 -0.8742 2.00000 264 -0.8621 2.00000 265 -0.8404 2.00000 266 -0.8302 2.00000 267 -0.8093 2.00000 268 -0.7977 2.00000 269 -0.7977 2.00000 270 -0.7706 2.00000 271 -0.7658 2.00000 272 -0.7552 2.00000 273 -0.7148 2.00000 274 -0.7069 2.00000 275 -0.6441 2.00000 276 -0.5963 2.00000 277 -0.5852 2.00000 278 -0.5431 2.00000 279 -0.4836 2.00000 280 -0.4739 2.00000 281 5.2490 0.00000 282 5.4798 0.00000 283 5.6724 0.00000 284 5.7232 0.00000 285 6.2912 0.00000 286 6.3969 0.00000 287 6.4740 0.00000 288 6.5374 0.00000 289 6.7962 0.00000 290 6.8584 0.00000 291 6.9702 0.00000 292 7.1255 0.00000 293 7.1450 0.00000 294 7.2594 0.00000 295 7.2678 0.00000 296 7.2774 0.00000 297 7.3148 0.00000 298 7.4234 0.00000 299 7.4712 0.00000 300 7.5356 0.00000 301 7.5565 0.00000 302 7.5752 0.00000 303 7.6565 0.00000 304 7.7569 0.00000 305 7.7977 0.00000 306 7.8222 0.00000 307 7.8592 0.00000 308 7.9000 0.00000 309 7.9193 0.00000 310 7.9737 0.00000 311 7.9766 0.00000 312 8.0139 0.00000 313 8.0244 0.00000 314 8.0789 0.00000 315 8.0969 0.00000 316 8.1264 0.00000 317 8.1364 0.00000 318 8.1882 0.00000 319 8.1972 0.00000 320 8.2580 0.00000 321 8.2924 0.00000 322 8.3369 0.00000 323 8.3547 0.00000 324 8.4442 0.00000 325 8.4641 0.00000 326 8.4863 0.00000 327 8.5085 0.00000 328 8.5453 0.00000 329 8.5895 0.00000 330 8.5952 0.00000 331 8.6710 0.00000 332 8.6972 0.00000 333 8.7155 0.00000 334 8.7461 0.00000 335 8.7901 0.00000 336 8.8160 0.00000 337 8.8254 0.00000 338 8.8595 0.00000 339 8.8694 0.00000 340 8.8874 0.00000 341 8.9671 0.00000 342 8.9700 0.00000 343 9.0185 0.00000 344 9.0425 0.00000 345 9.0793 0.00000 346 9.0852 0.00000 347 9.1272 0.00000 348 9.1277 0.00000 349 9.1773 0.00000 350 9.2165 0.00000 351 9.2615 0.00000 352 9.2859 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9880 2.00000 2 -27.9880 2.00000 3 -27.7724 2.00000 4 -27.7724 2.00000 5 -27.6196 2.00000 6 -27.6196 2.00000 7 -27.6126 2.00000 8 -27.6125 2.00000 9 -23.3497 2.00000 10 -23.3428 2.00000 11 -23.2875 2.00000 12 -23.2801 2.00000 13 -23.2237 2.00000 14 -23.2141 2.00000 15 -23.1580 2.00000 16 -23.1546 2.00000 17 -20.4718 2.00000 18 -20.4687 2.00000 19 -20.1374 2.00000 20 -20.1302 2.00000 21 -19.8235 2.00000 22 -19.8166 2.00000 23 -19.7511 2.00000 24 -19.7297 2.00000 25 -19.7290 2.00000 26 -19.6992 2.00000 27 -19.6762 2.00000 28 -19.6448 2.00000 29 -19.6371 2.00000 30 -19.6294 2.00000 31 -19.6118 2.00000 32 -19.6116 2.00000 33 -19.5714 2.00000 34 -19.5701 2.00000 35 -19.4749 2.00000 36 -19.4070 2.00000 37 -19.3377 2.00000 38 -19.2852 2.00000 39 -19.1850 2.00000 40 -19.1705 2.00000 41 -19.1385 2.00000 42 -19.1047 2.00000 43 -19.1012 2.00000 44 -19.0825 2.00000 45 -19.0781 2.00000 46 -19.0738 2.00000 47 -19.0736 2.00000 48 -19.0522 2.00000 49 -19.0370 2.00000 50 -19.0163 2.00000 51 -19.0062 2.00000 52 -19.0015 2.00000 53 -18.9761 2.00000 54 -18.9743 2.00000 55 -18.9617 2.00000 56 -18.9447 2.00000 57 -18.9271 2.00000 58 -18.9223 2.00000 59 -18.8933 2.00000 60 -18.8754 2.00000 61 -18.8361 2.00000 62 -18.8150 2.00000 63 -13.5374 2.00000 64 -13.5366 2.00000 65 -13.0535 2.00000 66 -13.0530 2.00000 67 -12.9597 2.00000 68 -12.9588 2.00000 69 -12.8294 2.00000 70 -12.8262 2.00000 71 -11.5101 2.00000 72 -11.5100 2.00000 73 -11.4914 2.00000 74 -11.4879 2.00000 75 -11.4684 2.00000 76 -11.4683 2.00000 77 -11.3049 2.00000 78 -11.3032 2.00000 79 -11.2786 2.00000 80 -11.2769 2.00000 81 -11.2683 2.00000 82 -11.2677 2.00000 83 -11.2170 2.00000 84 -11.2091 2.00000 85 -11.1694 2.00000 86 -11.1671 2.00000 87 -11.1353 2.00000 88 -11.1319 2.00000 89 -11.1205 2.00000 90 -11.1183 2.00000 91 -11.1162 2.00000 92 -11.1122 2.00000 93 -11.1002 2.00000 94 -11.0989 2.00000 95 -9.3844 2.00000 96 -9.2545 2.00000 97 -9.1560 2.00000 98 -9.1400 2.00000 99 -9.0527 2.00000 100 -8.9982 2.00000 101 -8.9496 2.00000 102 -8.8034 2.00000 103 -8.2648 2.00000 104 -8.2562 2.00000 105 -8.0341 2.00000 106 -8.0284 2.00000 107 -7.8035 2.00000 108 -7.7893 2.00000 109 -7.7728 2.00000 110 -7.7382 2.00000 111 -7.6529 2.00000 112 -7.6500 2.00000 113 -7.5468 2.00000 114 -7.5354 2.00000 115 -7.5325 2.00000 116 -7.5234 2.00000 117 -7.4754 2.00000 118 -7.4622 2.00000 119 -7.4135 2.00000 120 -7.3544 2.00000 121 -7.3164 2.00000 122 -7.2462 2.00000 123 -7.2164 2.00000 124 -7.2010 2.00000 125 -7.0513 2.00000 126 -6.9323 2.00000 127 -6.8815 2.00000 128 -6.8715 2.00000 129 -6.7426 2.00000 130 -6.7253 2.00000 131 -6.7104 2.00000 132 -6.5786 2.00000 133 -6.5710 2.00000 134 -6.5518 2.00000 135 -6.4904 2.00000 136 -6.4355 2.00000 137 -6.4017 2.00000 138 -6.3427 2.00000 139 -6.3364 2.00000 140 -6.3086 2.00000 141 -6.2495 2.00000 142 -6.2357 2.00000 143 -6.2033 2.00000 144 -6.1540 2.00000 145 -6.0340 2.00000 146 -5.9691 2.00000 147 -5.7982 2.00000 148 -5.7954 2.00000 149 -5.4870 2.00000 150 -5.4535 2.00000 151 -5.3719 2.00000 152 -5.3261 2.00000 153 -5.2871 2.00000 154 -5.2253 2.00000 155 -4.9510 2.00000 156 -4.9066 2.00000 157 -4.7978 2.00000 158 -4.6983 2.00000 159 -4.6691 2.00000 160 -4.5070 2.00000 161 -4.4739 2.00000 162 -4.4668 2.00000 163 -4.4309 2.00000 164 -4.3286 2.00000 165 -4.2162 2.00000 166 -4.1975 2.00000 167 -4.0860 2.00000 168 -4.0515 2.00000 169 -3.8301 2.00000 170 -3.8196 2.00000 171 -3.6623 2.00000 172 -3.6390 2.00000 173 -3.5301 2.00000 174 -3.5294 2.00000 175 -3.4849 2.00000 176 -3.4786 2.00000 177 -3.4742 2.00000 178 -3.4543 2.00000 179 -3.4277 2.00000 180 -3.3908 2.00000 181 -3.2474 2.00000 182 -3.2366 2.00000 183 -3.2300 2.00000 184 -3.2003 2.00000 185 -3.1925 2.00000 186 -3.1449 2.00000 187 -3.1251 2.00000 188 -3.1123 2.00000 189 -3.0973 2.00000 190 -3.0902 2.00000 191 -3.0888 2.00000 192 -3.0486 2.00000 193 -3.0457 2.00000 194 -2.9913 2.00000 195 -2.9699 2.00000 196 -2.9233 2.00000 197 -2.8803 2.00000 198 -2.8546 2.00000 199 -2.8072 2.00000 200 -2.7920 2.00000 201 -2.7307 2.00000 202 -2.7139 2.00000 203 -2.7032 2.00000 204 -2.6623 2.00000 205 -2.6535 2.00000 206 -2.6233 2.00000 207 -2.5788 2.00000 208 -2.5585 2.00000 209 -2.4932 2.00000 210 -2.4261 2.00000 211 -2.3956 2.00000 212 -2.3507 2.00000 213 -2.3378 2.00000 214 -2.2974 2.00000 215 -2.2361 2.00000 216 -2.2282 2.00000 217 -2.2076 2.00000 218 -2.2016 2.00000 219 -2.0643 2.00000 220 -2.0616 2.00000 221 -1.9573 2.00000 222 -1.9501 2.00000 223 -1.8508 2.00000 224 -1.8198 2.00000 225 -1.8122 2.00000 226 -1.7809 2.00000 227 -1.7264 2.00000 228 -1.7111 2.00000 229 -1.7014 2.00000 230 -1.6478 2.00000 231 -1.6460 2.00000 232 -1.6373 2.00000 233 -1.6286 2.00000 234 -1.6015 2.00000 235 -1.5634 2.00000 236 -1.5298 2.00000 237 -1.5074 2.00000 238 -1.4876 2.00000 239 -1.4033 2.00000 240 -1.3538 2.00000 241 -1.3516 2.00000 242 -1.3301 2.00000 243 -1.2835 2.00000 244 -1.2821 2.00000 245 -1.1842 2.00000 246 -1.1512 2.00000 247 -1.1135 2.00000 248 -1.0994 2.00000 249 -1.0726 2.00000 250 -1.0616 2.00000 251 -1.0454 2.00000 252 -1.0374 2.00000 253 -1.0100 2.00000 254 -1.0093 2.00000 255 -0.9921 2.00000 256 -0.9858 2.00000 257 -0.9454 2.00000 258 -0.9269 2.00000 259 -0.9257 2.00000 260 -0.9159 2.00000 261 -0.9049 2.00000 262 -0.9013 2.00000 263 -0.8632 2.00000 264 -0.8399 2.00000 265 -0.8359 2.00000 266 -0.8354 2.00000 267 -0.8235 2.00000 268 -0.8176 2.00000 269 -0.7970 2.00000 270 -0.7688 2.00000 271 -0.7657 2.00000 272 -0.7566 2.00000 273 -0.7098 2.00000 274 -0.7049 2.00000 275 -0.6575 2.00000 276 -0.6113 2.00000 277 -0.5783 2.00000 278 -0.5384 2.00000 279 -0.4785 2.00000 280 -0.4689 2.00000 281 5.3378 0.00000 282 5.5071 0.00000 283 5.7493 0.00000 284 5.8627 0.00000 285 5.8871 0.00000 286 6.1746 0.00000 287 6.4674 0.00000 288 6.6601 0.00000 289 6.6704 0.00000 290 6.8458 0.00000 291 7.1144 0.00000 292 7.1144 0.00000 293 7.2539 0.00000 294 7.2655 0.00000 295 7.2722 0.00000 296 7.2881 0.00000 297 7.3776 0.00000 298 7.4494 0.00000 299 7.4602 0.00000 300 7.5189 0.00000 301 7.5877 0.00000 302 7.7208 0.00000 303 7.7317 0.00000 304 7.7826 0.00000 305 7.7828 0.00000 306 7.7912 0.00000 307 7.8506 0.00000 308 7.8700 0.00000 309 7.9002 0.00000 310 7.9875 0.00000 311 7.9922 0.00000 312 8.0610 0.00000 313 8.0637 0.00000 314 8.0900 0.00000 315 8.0932 0.00000 316 8.1450 0.00000 317 8.1803 0.00000 318 8.1829 0.00000 319 8.1993 0.00000 320 8.2495 0.00000 321 8.2591 0.00000 322 8.2623 0.00000 323 8.2805 0.00000 324 8.2845 0.00000 325 8.4526 0.00000 326 8.4794 0.00000 327 8.5049 0.00000 328 8.5920 0.00000 329 8.6170 0.00000 330 8.6489 0.00000 331 8.6594 0.00000 332 8.6749 0.00000 333 8.6830 0.00000 334 8.7403 0.00000 335 8.7506 0.00000 336 8.7583 0.00000 337 8.7613 0.00000 338 8.7621 0.00000 339 8.8423 0.00000 340 8.9164 0.00000 341 8.9489 0.00000 342 8.9966 0.00000 343 9.0459 0.00000 344 9.0866 0.00000 345 9.1196 0.00000 346 9.1256 0.00000 347 9.1725 0.00000 348 9.1727 0.00000 349 9.1783 0.00000 350 9.2463 0.00000 351 9.2480 0.00000 352 9.2722 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.151 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 0.151 -2.161 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.726 0.000 -0.000 -16.480 0.000 -0.000 -0.001 -0.001 0.000 -16.729 0.001 0.000 -16.483 0.001 -0.002 -0.003 -0.000 0.001 -16.728 -0.000 0.001 -16.482 -0.000 -0.000 -16.480 0.000 -0.000 -16.231 0.000 -0.000 -0.001 -0.001 0.000 -16.483 0.001 0.000 -16.234 0.001 -0.002 -0.003 -0.000 0.001 -16.482 -0.000 0.001 -16.233 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 -0.003 -0.001 -0.000 -0.003 -0.001 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.013 -0.045 0.000 0.013 0.045 0.000 0.000 0.001 -0.001 0.000 -0.006 0.224 0.000 0.071 0.057 0.000 -0.062 -0.033 0.000 0.000 0.002 0.000 -0.001 0.000 0.000 3.389 0.000 0.000 -1.360 0.000 0.000 0.042 0.009 0.000 0.000 0.000 -0.013 0.071 0.000 3.288 0.030 0.000 -1.292 -0.017 0.000 0.000 0.031 -0.009 -0.008 -0.045 0.057 0.000 0.030 3.286 0.000 -0.017 -1.277 0.000 0.000 -0.025 -0.015 -0.000 0.000 0.000 -1.360 0.000 0.000 1.342 0.000 0.000 -0.032 -0.008 0.000 0.000 0.000 0.013 -0.062 0.000 -1.292 -0.017 0.000 1.306 0.005 0.000 0.000 -0.025 0.012 0.008 0.045 -0.033 0.000 -0.017 -1.277 0.000 0.005 1.279 0.000 0.000 0.019 0.013 0.004 0.000 0.000 0.042 0.000 0.000 -0.032 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.031 -0.025 0.000 -0.025 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.009 -0.015 0.000 0.012 0.013 0.000 0.000 0.002 0.003 -0.000 0.000 -0.001 0.000 -0.008 -0.000 0.000 0.008 0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2971642 Edisp (eV): -12.37657 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1151.22355 1151.22355 1151.22355 Ewald -5200.54976 -7964.71876 -7805.45339 0.00000 -0.00000 374.63777 Hartree 5854.93835 4026.31957 4194.09419 -0.00002 0.00004 328.37359 E(xc) -2508.70208 -2514.16605 -2513.21864 0.00016 0.00002 0.71391 Local -8883.33035 -4507.19515 -4769.75553 0.00184 -0.00004 -717.96466 n-local -686.99098 -695.01102 -696.18418 -0.01321 -0.00053 -1.73982 augment 154.77388 167.97397 162.73865 -0.00124 0.00006 1.87233 Kinetic 10132.60665 10348.94950 10290.67960 0.06257 0.00525 13.87004 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.09414 -13.57004 -13.83082 -0.00000 0.00000 0.42071 ------------------------------------------------------------------------------------- Total 0.87512 -0.19442 0.29344 0.00000 0.00000 0.18389 in kB 0.93479 -0.20768 0.31344 0.00000 0.00000 0.19642 external pressure = 0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1499.91 direct lattice vectors reciprocal lattice vectors 19.502515211 0.000000000 -0.111689636 0.051302021 -0.061350477 0.004641917 9.751257605 8.149895924 -0.055844818 0.000000000 0.122700953 0.000000000 -0.854300757 0.000000000 9.441650008 0.000606875 0.000000000 0.105968602 length of vectors 19.502835028 12.708695728 9.480220707 0.080108213 0.122700953 0.105970340 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.134E+03 0.192E-05 0.587E+02 0.133E+03 0.958E-11 -.591E+02 0.106E+01 0.000E+00 0.370E+00 -.797E-02 -.685E-07 -.295E-02 0.134E+03 -.192E-05 -.587E+02 -.133E+03 -.902E-11 0.591E+02 -.106E+01 0.000E+00 -.370E+00 0.797E-02 0.685E-07 0.295E-02 -.143E+03 0.286E-05 0.734E+02 0.142E+03 0.939E-11 -.733E+02 0.916E+00 0.000E+00 -.879E-01 -.171E-02 0.269E-07 -.274E-02 0.143E+03 -.286E-05 -.734E+02 -.142E+03 -.769E-11 0.733E+02 -.916E+00 0.000E+00 0.879E-01 0.171E-02 -.269E-07 0.274E-02 -.317E+02 -.769E+02 -.713E+02 0.311E+02 0.763E+02 0.715E+02 0.570E+00 0.637E+00 -.175E+00 -.279E-02 0.355E-03 0.123E-02 0.317E+02 -.769E+02 0.713E+02 -.311E+02 0.763E+02 -.715E+02 -.570E+00 0.637E+00 0.175E+00 0.279E-02 0.355E-03 -.123E-02 0.317E+02 0.769E+02 0.713E+02 -.311E+02 -.763E+02 -.715E+02 -.570E+00 -.637E+00 0.175E+00 0.279E-02 -.355E-03 -.123E-02 -.317E+02 0.769E+02 -.713E+02 0.311E+02 -.763E+02 0.715E+02 0.570E+00 -.637E+00 -.175E+00 -.279E-02 -.355E-03 0.123E-02 -.301E-12 -.578E-16 -.272E-11 0.247E-12 -.138E-12 -.292E-12 0.106E-23 0.000E+00 0.207E-24 -.741E-12 0.382E-12 -.118E-11 0.269E-13 -.569E-14 -.117E-13 0.354E-12 0.142E-12 -.321E-13 -.478E-24 0.000E+00 -.103E-24 0.181E-12 0.785E-12 -.785E-12 -.433E-13 -.314E-13 -.154E-13 -.462E-12 -.112E-12 -.215E-12 -.511E-24 0.000E+00 0.000E+00 0.697E-12 -.586E-12 0.188E-12 -.618E-12 -.355E-12 0.207E-11 -.533E-13 0.361E-12 0.569E-12 0.271E-24 0.000E+00 -.207E-24 0.509E-12 0.169E-12 -.650E-12 0.220E+01 0.134E+01 -.200E+01 -.220E+01 -.114E+01 0.163E+01 -.310E-01 -.157E+00 0.432E+00 -.118E-03 0.926E-03 -.161E-04 -.220E+01 0.134E+01 0.200E+01 0.220E+01 -.114E+01 -.163E+01 0.310E-01 -.157E+00 -.432E+00 0.118E-03 0.926E-03 0.161E-04 -.220E+01 -.134E+01 0.200E+01 0.220E+01 0.114E+01 -.163E+01 0.310E-01 0.157E+00 -.432E+00 0.118E-03 -.926E-03 0.161E-04 0.220E+01 -.134E+01 -.200E+01 -.220E+01 0.114E+01 0.163E+01 -.310E-01 0.157E+00 0.432E+00 -.118E-03 -.926E-03 -.161E-04 -.496E+02 0.158E+01 -.335E+01 0.484E+02 -.326E+01 0.295E+01 0.124E+01 0.168E+01 0.375E+00 -.272E-02 0.319E-02 -.710E-03 0.496E+02 0.158E+01 0.335E+01 -.484E+02 -.326E+01 -.295E+01 -.124E+01 0.168E+01 -.375E+00 0.272E-02 0.319E-02 0.710E-03 0.496E+02 -.158E+01 0.335E+01 -.484E+02 0.326E+01 -.295E+01 -.124E+01 -.168E+01 -.375E+00 0.272E-02 -.319E-02 0.710E-03 -.496E+02 -.158E+01 -.335E+01 0.484E+02 0.326E+01 0.295E+01 0.124E+01 -.168E+01 0.375E+00 -.272E-02 -.319E-02 -.710E-03 0.541E+02 -.112E+01 0.336E+01 -.565E+02 0.256E+01 -.270E+01 0.232E+01 -.147E+01 -.691E+00 0.453E-03 0.162E-02 0.295E-02 -.541E+02 -.112E+01 -.336E+01 0.565E+02 0.256E+01 0.270E+01 -.232E+01 -.147E+01 0.691E+00 -.453E-03 0.162E-02 -.295E-02 -.541E+02 0.112E+01 -.336E+01 0.565E+02 -.256E+01 0.270E+01 -.232E+01 0.147E+01 0.691E+00 -.453E-03 -.162E-02 -.295E-02 0.541E+02 0.112E+01 0.336E+01 -.565E+02 -.256E+01 -.270E+01 0.232E+01 0.147E+01 -.691E+00 0.453E-03 -.162E-02 0.295E-02 -.939E+00 -.232E-06 -.515E+02 0.629E+00 0.461E-11 0.516E+02 0.341E+00 -.271E-19 -.153E+00 0.169E-02 0.432E-07 -.430E-02 0.939E+00 0.232E-06 0.515E+02 -.629E+00 -.394E-11 -.516E+02 -.341E+00 0.271E-19 0.153E+00 -.169E-02 -.432E-07 0.430E-02 0.743E+01 0.170E-06 0.610E+02 -.753E+01 -.119E-11 -.615E+02 0.103E+00 0.000E+00 0.437E+00 -.763E-05 0.712E-07 -.132E-02 -.743E+01 -.170E-06 -.610E+02 0.753E+01 0.138E-11 0.615E+02 -.103E+00 0.000E+00 -.437E+00 0.763E-05 -.712E-07 0.132E-02 0.147E+02 -.789E+02 0.351E+02 -.149E+02 0.791E+02 -.355E+02 0.257E+00 -.155E+00 0.315E+00 0.118E-02 -.719E-04 -.165E-02 -.147E+02 -.789E+02 -.351E+02 0.149E+02 0.791E+02 0.355E+02 -.257E+00 -.155E+00 -.315E+00 -.118E-02 -.721E-04 0.165E-02 -.147E+02 0.789E+02 -.351E+02 0.149E+02 -.791E+02 0.355E+02 -.257E+00 0.155E+00 -.315E+00 -.118E-02 0.719E-04 0.165E-02 0.147E+02 0.789E+02 0.351E+02 -.149E+02 -.791E+02 -.355E+02 0.257E+00 0.155E+00 0.315E+00 0.118E-02 0.721E-04 -.165E-02 0.175E+02 -.200E+03 0.116E+03 -.280E+02 0.235E+03 -.138E+03 0.105E+02 -.341E+02 0.227E+02 0.754E-03 0.320E-02 0.175E-02 -.175E+02 -.200E+03 -.116E+03 0.280E+02 0.235E+03 0.138E+03 -.105E+02 -.341E+02 -.227E+02 -.754E-03 0.320E-02 -.175E-02 -.175E+02 0.200E+03 -.116E+03 0.280E+02 -.235E+03 0.138E+03 -.105E+02 0.341E+02 -.227E+02 -.754E-03 -.320E-02 -.175E-02 0.175E+02 0.200E+03 0.116E+03 -.280E+02 -.235E+03 -.138E+03 0.105E+02 0.341E+02 0.227E+02 0.754E-03 -.320E-02 0.175E-02 0.148E+02 0.211E+03 0.116E+03 -.237E+02 -.246E+03 -.140E+03 0.902E+01 0.352E+02 0.241E+02 -.330E-03 -.206E-02 0.338E-02 -.148E+02 0.211E+03 -.116E+03 0.237E+02 -.246E+03 0.140E+03 -.902E+01 0.352E+02 -.241E+02 0.331E-03 -.206E-02 -.338E-02 -.148E+02 -.211E+03 -.116E+03 0.237E+02 0.246E+03 0.140E+03 -.902E+01 -.352E+02 -.241E+02 0.330E-03 0.206E-02 -.338E-02 0.148E+02 -.211E+03 0.116E+03 -.237E+02 0.246E+03 -.140E+03 0.902E+01 -.352E+02 0.241E+02 -.331E-03 0.206E-02 0.338E-02 0.346E+02 0.281E+02 -.221E+03 -.475E+02 -.321E+02 0.261E+03 0.129E+02 0.403E+01 -.400E+02 -.165E-02 -.118E-02 -.181E-02 -.346E+02 0.281E+02 0.221E+03 0.475E+02 -.321E+02 -.261E+03 -.129E+02 0.403E+01 0.400E+02 0.165E-02 -.118E-02 0.181E-02 -.346E+02 -.281E+02 0.221E+03 0.475E+02 0.321E+02 -.261E+03 -.129E+02 -.403E+01 0.400E+02 0.165E-02 0.118E-02 0.181E-02 0.346E+02 -.281E+02 -.221E+03 -.475E+02 0.321E+02 0.261E+03 0.129E+02 -.403E+01 -.400E+02 -.165E-02 0.118E-02 -.181E-02 -.973E+01 -.202E+03 0.926E+02 0.198E+01 0.237E+03 -.109E+03 0.780E+01 -.354E+02 0.163E+02 -.307E-02 -.259E-02 -.566E-03 0.973E+01 -.202E+03 -.926E+02 -.198E+01 0.237E+03 0.109E+03 -.780E+01 -.354E+02 -.163E+02 0.307E-02 -.258E-02 0.566E-03 0.973E+01 0.202E+03 -.926E+02 -.198E+01 -.237E+03 0.109E+03 -.780E+01 0.354E+02 -.163E+02 0.307E-02 0.259E-02 0.566E-03 -.973E+01 0.202E+03 0.926E+02 0.198E+01 -.237E+03 -.109E+03 0.780E+01 0.354E+02 0.163E+02 -.307E-02 0.258E-02 -.566E-03 0.961E+01 0.199E+03 0.916E+02 -.188E+02 -.233E+03 -.107E+03 0.930E+01 0.333E+02 0.149E+02 -.283E-02 0.335E-03 -.182E-02 -.961E+01 0.199E+03 -.916E+02 0.188E+02 -.233E+03 0.107E+03 -.930E+01 0.333E+02 -.149E+02 0.283E-02 0.335E-03 0.182E-02 -.961E+01 -.199E+03 -.916E+02 0.188E+02 0.233E+03 0.107E+03 -.930E+01 -.333E+02 -.149E+02 0.283E-02 -.335E-03 0.182E-02 0.961E+01 -.199E+03 0.916E+02 -.188E+02 0.233E+03 -.107E+03 0.930E+01 -.333E+02 0.149E+02 -.283E-02 -.335E-03 -.182E-02 0.205E+02 -.337E+02 -.207E+03 -.324E+02 0.391E+02 0.244E+03 0.119E+02 -.554E+01 -.373E+02 -.827E-03 0.701E-02 0.383E-02 -.205E+02 -.337E+02 0.207E+03 0.324E+02 0.391E+02 -.244E+03 -.119E+02 -.554E+01 0.373E+02 0.827E-03 0.701E-02 -.383E-02 -.205E+02 0.337E+02 0.207E+03 0.324E+02 -.391E+02 -.244E+03 -.119E+02 0.554E+01 0.373E+02 0.827E-03 -.701E-02 -.383E-02 0.205E+02 0.337E+02 -.207E+03 -.324E+02 -.391E+02 0.244E+03 0.119E+02 0.554E+01 -.373E+02 -.827E-03 -.701E-02 0.383E-02 -.240E+03 -.482E+02 -.702E+01 0.280E+03 0.548E+02 0.110E+02 -.401E+02 -.659E+01 -.402E+01 -.689E-02 -.409E-03 -.894E-03 0.240E+03 -.482E+02 0.702E+01 -.280E+03 0.548E+02 -.110E+02 0.401E+02 -.659E+01 0.402E+01 0.689E-02 -.409E-03 0.894E-03 0.240E+03 0.482E+02 0.702E+01 -.280E+03 -.548E+02 -.110E+02 0.401E+02 0.659E+01 0.402E+01 0.689E-02 0.409E-03 0.894E-03 -.240E+03 0.482E+02 -.702E+01 0.280E+03 -.548E+02 0.110E+02 -.401E+02 0.659E+01 -.402E+01 -.689E-02 0.409E-03 -.894E-03 -.276E+03 0.180E+02 0.720E+01 0.323E+03 -.198E+02 -.657E+01 -.469E+02 0.182E+01 -.648E+00 -.212E-02 0.531E-02 -.375E-02 0.276E+03 0.180E+02 -.720E+01 -.323E+03 -.198E+02 0.657E+01 0.469E+02 0.182E+01 0.648E+00 0.212E-02 0.531E-02 0.375E-02 0.276E+03 -.180E+02 -.720E+01 -.323E+03 0.198E+02 0.657E+01 0.469E+02 -.182E+01 0.648E+00 0.212E-02 -.531E-02 0.375E-02 -.276E+03 -.180E+02 0.720E+01 0.323E+03 0.198E+02 -.657E+01 -.469E+02 -.182E+01 -.648E+00 -.212E-02 -.531E-02 -.375E-02 -.217E+01 0.168E-04 -.965E+02 -.196E+02 0.160E-11 0.664E+02 0.217E+02 0.000E+00 0.300E+02 0.999E-02 -.367E-06 -.184E-02 0.217E+01 -.168E-04 0.965E+02 0.196E+02 -.811E-12 -.664E+02 -.217E+02 0.000E+00 -.300E+02 -.999E-02 0.367E-06 0.184E-02 0.696E+01 -.428E-05 -.992E+02 -.103E+02 0.502E-11 0.652E+02 0.332E+01 0.000E+00 0.340E+02 0.103E-01 -.304E-06 -.747E-02 -.696E+01 0.428E-05 0.992E+02 0.103E+02 -.585E-11 -.652E+02 -.332E+01 0.000E+00 -.340E+02 -.103E-01 0.304E-06 0.747E-02 0.247E+02 0.562E+02 -.644E+01 -.285E+02 -.221E+02 -.157E+01 0.382E+01 -.341E+02 0.809E+01 -.276E-02 0.452E-02 -.150E-02 -.247E+02 0.562E+02 0.644E+01 0.285E+02 -.221E+02 0.157E+01 -.382E+01 -.341E+02 -.809E+01 0.276E-02 0.452E-02 0.150E-02 -.247E+02 -.562E+02 0.644E+01 0.285E+02 0.221E+02 0.157E+01 -.382E+01 0.341E+02 -.809E+01 0.276E-02 -.452E-02 0.150E-02 0.247E+02 -.562E+02 -.644E+01 -.285E+02 0.221E+02 -.157E+01 0.382E+01 0.341E+02 0.809E+01 -.276E-02 -.452E-02 -.150E-02 0.275E+01 -.926E+02 0.150E+03 -.294E+02 0.778E+02 -.177E+03 0.267E+02 0.149E+02 0.272E+02 0.119E-02 0.286E-02 0.200E-02 -.275E+01 -.926E+02 -.150E+03 0.294E+02 0.778E+02 0.177E+03 -.267E+02 0.149E+02 -.272E+02 -.119E-02 0.286E-02 -.200E-02 -.275E+01 0.926E+02 -.150E+03 0.294E+02 -.778E+02 0.177E+03 -.267E+02 -.149E+02 -.272E+02 -.119E-02 -.286E-02 -.200E-02 0.275E+01 0.926E+02 0.150E+03 -.294E+02 -.778E+02 -.177E+03 0.267E+02 -.149E+02 0.272E+02 0.119E-02 -.286E-02 0.200E-02 -.165E+02 0.576E+02 0.133E+03 -.216E+01 -.292E+02 -.152E+03 0.187E+02 -.284E+02 0.192E+02 0.327E-02 -.178E-02 0.237E-02 0.165E+02 0.576E+02 -.133E+03 0.216E+01 -.292E+02 0.152E+03 -.187E+02 -.284E+02 -.192E+02 -.327E-02 -.178E-02 -.237E-02 0.165E+02 -.576E+02 -.133E+03 0.216E+01 0.292E+02 0.152E+03 -.187E+02 0.284E+02 -.192E+02 -.327E-02 0.178E-02 -.237E-02 -.165E+02 -.576E+02 0.133E+03 -.216E+01 0.292E+02 -.152E+03 0.187E+02 0.284E+02 0.192E+02 0.327E-02 0.178E-02 0.237E-02 -.151E+02 0.316E+02 -.322E+02 0.345E+02 -.859E+01 0.456E+02 -.192E+02 -.230E+02 -.134E+02 -.314E-02 0.263E-03 -.688E-03 0.151E+02 0.316E+02 0.322E+02 -.345E+02 -.859E+01 -.456E+02 0.192E+02 -.230E+02 0.134E+02 0.314E-02 0.263E-03 0.688E-03 0.151E+02 -.316E+02 0.322E+02 -.345E+02 0.859E+01 -.456E+02 0.192E+02 0.230E+02 0.134E+02 0.314E-02 -.263E-03 0.688E-03 -.151E+02 -.316E+02 -.322E+02 0.345E+02 0.859E+01 0.456E+02 -.192E+02 0.230E+02 -.134E+02 -.314E-02 -.263E-03 -.688E-03 0.255E+02 -.131E-05 -.577E+02 -.540E+02 0.933E-13 0.363E+02 0.285E+02 0.000E+00 0.213E+02 -.160E-02 -.487E-08 0.359E-03 -.255E+02 0.131E-05 0.577E+02 0.540E+02 0.705E-13 -.363E+02 -.285E+02 0.000E+00 -.213E+02 0.160E-02 0.486E-08 -.359E-03 -.735E+02 0.714E-05 -.189E+02 0.813E+02 0.579E-12 0.187E+02 -.775E+01 0.000E+00 0.172E+00 -.864E-03 -.250E-07 -.305E-03 0.735E+02 -.714E-05 0.189E+02 -.813E+02 -.441E-12 -.187E+02 0.775E+01 0.000E+00 -.172E+00 0.864E-03 0.250E-07 0.305E-03 0.130E+02 0.240E-05 -.952E+02 -.148E+02 0.123E-13 0.103E+03 0.188E+01 -.339E-20 -.800E+01 -.424E-04 -.269E-07 0.871E-04 -.130E+02 -.240E-05 0.952E+02 0.148E+02 0.953E-13 -.103E+03 -.188E+01 0.339E-20 0.800E+01 0.424E-04 0.269E-07 -.871E-04 -.498E+02 -.208E-05 -.389E+02 0.563E+02 0.404E-12 0.416E+02 -.646E+01 0.000E+00 -.271E+01 -.805E-03 -.847E-09 -.793E-03 0.498E+02 0.208E-05 0.389E+02 -.563E+02 -.519E-12 -.416E+02 0.646E+01 0.000E+00 0.271E+01 0.805E-03 0.847E-09 0.793E-03 0.508E+02 -.851E-06 -.873E+02 -.560E+02 0.327E-12 0.940E+02 0.515E+01 0.000E+00 -.664E+01 -.364E-03 -.406E-07 0.214E-03 -.508E+02 0.851E-06 0.873E+02 0.560E+02 -.482E-12 -.940E+02 -.515E+01 0.000E+00 0.664E+01 0.364E-03 0.406E-07 -.214E-03 -.373E+02 0.308E+02 -.467E+02 0.418E+02 -.331E+02 0.516E+02 -.457E+01 0.225E+01 -.489E+01 0.433E-03 -.294E-03 0.778E-03 0.373E+02 0.308E+02 0.467E+02 -.418E+02 -.331E+02 -.516E+02 0.457E+01 0.225E+01 0.489E+01 -.433E-03 -.294E-03 -.778E-03 0.373E+02 -.308E+02 0.467E+02 -.418E+02 0.331E+02 -.516E+02 0.457E+01 -.225E+01 0.489E+01 -.433E-03 0.294E-03 -.778E-03 -.373E+02 -.308E+02 -.467E+02 0.418E+02 0.331E+02 0.516E+02 -.457E+01 -.225E+01 -.489E+01 0.433E-03 0.294E-03 0.778E-03 0.447E+02 0.662E+02 0.206E+02 -.492E+02 -.723E+02 -.227E+02 0.459E+01 0.608E+01 0.214E+01 -.632E-03 -.126E-03 0.132E-03 -.447E+02 0.662E+02 -.206E+02 0.492E+02 -.723E+02 0.227E+02 -.459E+01 0.608E+01 -.214E+01 0.632E-03 -.126E-03 -.132E-03 -.447E+02 -.662E+02 -.206E+02 0.492E+02 0.723E+02 0.227E+02 -.459E+01 -.608E+01 -.214E+01 0.632E-03 0.126E-03 -.132E-03 0.447E+02 -.662E+02 0.206E+02 -.492E+02 0.723E+02 -.227E+02 0.459E+01 -.608E+01 0.214E+01 -.632E-03 0.126E-03 0.132E-03 -.690E+02 -.232E+02 0.290E+02 0.764E+02 0.237E+02 -.306E+02 -.738E+01 -.466E+00 0.156E+01 -.869E-03 0.106E-03 0.217E-03 0.690E+02 -.232E+02 -.290E+02 -.764E+02 0.237E+02 0.306E+02 0.738E+01 -.466E+00 -.156E+01 0.869E-03 0.106E-03 -.217E-03 0.690E+02 0.232E+02 -.290E+02 -.764E+02 -.237E+02 0.306E+02 0.738E+01 0.466E+00 -.156E+01 0.869E-03 -.106E-03 -.217E-03 -.690E+02 0.232E+02 0.290E+02 0.764E+02 -.237E+02 -.306E+02 -.738E+01 0.466E+00 0.156E+01 -.869E-03 -.106E-03 0.217E-03 0.351E+01 -.477E+02 -.286E+02 -.487E+01 0.522E+02 0.352E+02 0.140E+01 -.443E+01 -.665E+01 0.180E-03 -.284E-03 0.165E-04 -.351E+01 -.477E+02 0.286E+02 0.487E+01 0.522E+02 -.352E+02 -.140E+01 -.443E+01 0.665E+01 -.180E-03 -.284E-03 -.165E-04 -.351E+01 0.477E+02 0.286E+02 0.487E+01 -.522E+02 -.352E+02 -.140E+01 0.443E+01 0.665E+01 -.180E-03 0.284E-03 -.165E-04 0.351E+01 0.477E+02 -.286E+02 -.487E+01 -.522E+02 0.352E+02 0.140E+01 0.443E+01 -.665E+01 0.180E-03 0.284E-03 0.165E-04 -.688E+02 0.395E+02 0.352E+02 0.759E+02 -.427E+02 -.376E+02 -.711E+01 0.319E+01 0.235E+01 -.297E-03 0.326E-03 0.311E-03 0.688E+02 0.395E+02 -.352E+02 -.759E+02 -.427E+02 0.376E+02 0.711E+01 0.319E+01 -.235E+01 0.297E-03 0.326E-03 -.311E-03 0.688E+02 -.395E+02 -.352E+02 -.759E+02 0.427E+02 0.376E+02 0.711E+01 -.319E+01 -.235E+01 0.297E-03 -.326E-03 -.311E-03 -.688E+02 -.395E+02 0.352E+02 0.759E+02 0.427E+02 -.376E+02 -.711E+01 -.319E+01 0.235E+01 -.297E-03 -.326E-03 0.311E-03 0.181E+02 0.482E+02 -.253E+02 -.212E+02 -.530E+02 0.309E+02 0.312E+01 0.480E+01 -.572E+01 0.697E-03 0.596E-03 -.533E-04 -.181E+02 0.482E+02 0.253E+02 0.212E+02 -.530E+02 -.309E+02 -.312E+01 0.480E+01 0.572E+01 -.697E-03 0.596E-03 0.533E-04 -.181E+02 -.482E+02 0.253E+02 0.212E+02 0.530E+02 -.309E+02 -.312E+01 -.480E+01 0.572E+01 -.697E-03 -.596E-03 0.533E-04 0.181E+02 -.482E+02 -.253E+02 -.212E+02 0.530E+02 0.309E+02 0.312E+01 -.480E+01 -.572E+01 0.697E-03 -.596E-03 -.533E-04 -.664E+01 0.801E+02 -.315E+01 0.773E+01 -.878E+02 0.255E+01 -.117E+01 0.768E+01 0.552E+00 -.802E-04 0.328E-03 -.102E-03 0.664E+01 0.801E+02 0.315E+01 -.773E+01 -.878E+02 -.255E+01 0.117E+01 0.768E+01 -.552E+00 0.802E-04 0.328E-03 0.102E-03 0.664E+01 -.801E+02 0.315E+01 -.773E+01 0.878E+02 -.255E+01 0.117E+01 -.768E+01 -.552E+00 0.802E-04 -.328E-03 0.102E-03 -.664E+01 -.801E+02 -.315E+01 0.773E+01 0.878E+02 0.255E+01 -.117E+01 -.768E+01 0.552E+00 -.802E-04 -.328E-03 -.102E-03 0.439E+02 -.862E+01 0.191E+02 -.506E+02 0.102E+02 -.230E+02 0.665E+01 -.160E+01 0.385E+01 -.580E-03 0.447E-03 -.208E-03 -.439E+02 -.862E+01 -.191E+02 0.506E+02 0.102E+02 0.230E+02 -.665E+01 -.160E+01 -.385E+01 0.580E-03 0.447E-03 0.208E-03 -.439E+02 0.862E+01 -.191E+02 0.506E+02 -.102E+02 0.230E+02 -.665E+01 0.160E+01 -.385E+01 0.580E-03 -.447E-03 0.208E-03 0.439E+02 0.862E+01 0.191E+02 -.506E+02 -.102E+02 -.230E+02 0.665E+01 0.160E+01 0.385E+01 -.580E-03 -.447E-03 -.208E-03 -.584E+02 -.131E-05 0.184E+02 0.653E+02 -.208E-12 -.211E+02 -.691E+01 0.000E+00 0.279E+01 -.569E-03 0.115E-07 0.340E-03 0.584E+02 0.131E-05 -.184E+02 -.653E+02 0.240E-12 0.211E+02 0.691E+01 0.000E+00 -.279E+01 0.569E-03 -.115E-07 -.340E-03 0.888E+01 -.178E-06 -.804E+02 -.897E+01 0.362E-12 0.886E+02 0.109E+00 0.000E+00 -.812E+01 -.301E-03 0.433E-08 0.242E-03 -.888E+01 0.178E-06 0.804E+02 0.897E+01 0.380E-12 -.886E+02 -.109E+00 0.000E+00 0.812E+01 0.301E-03 -.433E-08 -.242E-03 ----------------------------------------------------------------------------------------------- 0.919E-11 -.629E-10 0.502E-09 -.350E-12 0.123E-12 -.213E-12 0.444E-14 0.444E-14 0.000E+00 -.764E-11 -.329E-11 -.408E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24588 0.00000 3.92153 -0.061235 0.000000 0.002596 5.40234 0.00000 5.40843 0.061235 0.000000 -0.002596 2.95923 0.00000 8.75515 -0.006541 0.000000 -0.010458 15.68899 0.00000 0.57481 0.006541 0.000000 0.010458 22.56740 5.03992 7.85772 0.010503 -0.003530 -0.010705 15.58333 5.03992 1.36055 -0.010503 -0.003530 0.010705 5.83207 3.10997 1.41640 -0.010503 0.003530 0.010705 12.81614 3.10997 7.91356 0.010503 0.003530 -0.010705 9.32411 0.00000 4.66498 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.44848 4.07495 4.69290 0.000000 0.000000 -0.000000 14.19974 4.07495 4.63706 0.000000 0.000000 -0.000000 19.29386 4.05775 2.23836 -0.028754 0.026457 0.053862 18.85687 4.05775 6.97992 0.028754 0.026457 -0.053862 9.10561 4.09215 7.03576 0.028754 -0.026457 -0.053862 9.54260 4.09215 2.29420 -0.028754 -0.026457 0.053862 20.97030 5.41999 4.76958 -0.014938 0.014101 -0.037279 17.18043 5.41999 4.44869 0.014938 0.014101 0.037279 7.42917 2.72991 4.50454 0.014938 -0.014101 0.037279 11.21905 2.72991 4.82542 -0.014938 -0.014101 -0.037279 16.72505 2.73559 9.19686 -0.015148 -0.043318 -0.024927 21.42568 2.73559 0.02141 0.015148 -0.043318 0.024927 11.67443 5.41431 0.07726 0.015148 0.043318 0.024927 6.97379 5.41431 9.25270 -0.015148 0.043318 -0.024927 3.84535 0.00000 2.53146 0.021191 0.000000 0.021155 14.80287 0.00000 6.79850 -0.021191 0.000000 -0.021155 2.10149 0.00000 5.71606 -0.002580 0.000000 -0.053416 16.54673 0.00000 3.61390 0.002580 0.000000 0.053416 22.88131 6.36017 1.20448 0.037873 0.000963 -0.036344 15.26942 6.36017 8.01379 -0.037873 0.000963 0.036344 5.51816 1.78973 8.06963 -0.037873 -0.000963 0.036344 13.13006 1.78973 1.26033 0.037873 -0.000963 -0.036344 20.11077 3.79371 8.54163 0.012038 0.039710 -0.017170 18.03996 3.79371 0.67664 -0.012038 0.039710 0.017170 8.28870 4.35619 0.73249 -0.012038 -0.039710 0.017170 10.35951 4.35619 8.59747 0.012038 -0.039710 -0.017170 20.55815 4.35671 3.83980 0.041484 -0.013586 0.015248 17.59258 4.35671 5.37847 -0.041484 -0.013586 -0.015248 7.84132 3.79319 5.43431 -0.041484 0.013586 -0.015248 10.80690 3.79319 3.89565 0.041484 0.013586 0.015248 20.40829 5.16577 6.11805 -0.008159 0.029576 -0.047533 17.74244 5.16577 3.10022 0.008159 0.029576 0.047533 7.99118 2.98413 3.15607 0.008159 -0.029576 0.047533 10.65704 2.98413 6.17390 -0.008159 -0.029576 -0.047533 20.52937 6.75740 4.26513 0.008114 -0.054178 0.019473 17.62136 6.75740 4.95314 -0.008114 -0.054178 -0.019473 7.87010 1.39250 5.00898 -0.008114 0.054178 -0.019473 10.77811 1.39250 4.32098 0.008114 0.054178 0.019473 20.04959 1.40176 9.01191 -0.000587 -0.031354 -0.025497 18.10114 1.40176 0.20636 0.000587 -0.031354 0.025497 8.34989 6.74814 0.26221 0.000587 0.031354 0.025497 10.29833 6.74814 9.06775 -0.000587 0.031354 -0.025497 20.90076 3.03039 1.39084 0.043272 -0.078242 0.085080 17.24997 3.03039 7.82743 -0.043272 -0.078242 -0.085080 7.49872 5.11950 7.88327 -0.043272 0.078242 -0.085080 11.14950 5.11950 1.44669 0.043272 0.078242 0.085080 22.46175 5.48139 4.87266 -0.139976 -0.006301 -0.038831 15.68898 5.48139 4.34561 0.139976 -0.006301 0.038831 5.93773 2.66851 4.40146 0.139976 0.006301 0.038831 12.71049 2.66851 4.92850 -0.139976 0.006301 -0.038831 3.39244 2.67753 0.14775 0.042822 0.030894 -0.013194 15.25577 2.67753 9.18221 -0.042822 0.030894 0.013194 25.00703 5.47237 9.12636 -0.042822 -0.030894 0.013194 13.14370 5.47237 0.09191 0.042822 -0.030894 -0.013194 0.71229 0.00000 2.22530 -0.027112 0.000000 -0.077308 17.93592 0.00000 7.10466 0.027112 0.000000 0.077308 9.69186 0.00000 6.71653 0.008299 0.000000 -0.019558 8.95636 0.00000 2.61343 -0.008299 0.000000 0.019558 3.54104 2.85008 6.12166 -0.014556 -0.017381 0.042016 15.10718 2.85008 3.20830 0.014556 -0.017381 -0.042016 24.85843 5.29982 3.15245 0.014556 0.017381 -0.042016 13.29229 5.29982 6.06582 -0.014556 0.017381 0.042016 19.88434 5.87525 1.46669 0.094116 0.006085 0.048025 18.26639 5.87525 7.75158 -0.094116 0.006085 -0.048025 8.51513 2.27464 7.80742 -0.094116 -0.006085 -0.048025 10.13309 2.27464 1.52254 0.094116 -0.006085 0.048025 19.30884 2.19675 6.21461 0.033202 0.090003 -0.020828 18.84189 2.19675 3.00366 -0.033202 0.090003 0.020828 9.09063 5.95314 3.05950 -0.033202 -0.090003 0.020828 9.55758 5.95314 6.27046 0.033202 -0.090003 -0.020828 3.53692 3.00989 3.21085 0.025448 0.031436 0.008046 15.11129 3.00989 6.11911 -0.025448 0.031436 -0.008046 24.86255 5.14000 6.06327 -0.025448 -0.031436 -0.008046 13.28818 5.14000 3.15500 0.025448 -0.031436 0.008046 11.99593 0.00000 7.88566 -0.011149 0.000000 0.008276 6.65228 0.00000 1.44430 0.011149 0.000000 -0.008276 1.70345 0.00000 2.21933 0.097008 0.000000 -0.071471 16.94477 0.00000 7.11063 -0.097008 0.000000 0.071471 0.49503 0.00000 3.18212 0.060441 0.000000 -0.082162 18.15318 0.00000 6.14784 -0.060441 0.000000 0.082162 10.61430 0.00000 7.12443 0.084716 0.000000 -0.087990 8.03391 0.00000 2.20553 -0.084716 0.000000 0.087990 9.09799 0.00000 7.48742 0.006201 0.000000 0.019863 9.55023 0.00000 1.84254 -0.006201 0.000000 -0.019863 4.18545 2.50470 6.81316 -0.013670 -0.023450 -0.022756 14.46276 2.50470 2.51680 0.013670 -0.023450 0.022756 24.21402 5.64520 2.46096 0.013670 0.023450 0.022756 13.93671 5.64520 6.75731 -0.013670 0.023450 -0.022756 2.98166 2.08018 5.86546 0.053577 -0.003750 -0.001664 15.66656 2.08018 3.46450 -0.053577 -0.003750 0.001664 25.41782 6.06971 3.40866 -0.053577 0.003750 0.001664 12.73291 6.06971 5.80961 0.053577 0.003750 -0.001664 20.86059 5.94672 1.28803 -0.051227 -0.033991 -0.007099 17.29014 5.94672 7.93024 0.051227 -0.033991 0.007099 7.53888 2.20318 7.98609 0.051227 0.033991 0.007099 11.10934 2.20318 1.34387 -0.051227 0.033991 -0.007099 19.73953 6.41600 2.27367 0.050468 -0.016002 -0.024192 18.41120 6.41600 6.94460 -0.050468 -0.016002 0.024192 8.65995 1.73390 7.00044 -0.050468 0.016002 0.024192 9.98827 1.73390 2.32952 0.050468 0.016002 -0.024192 20.16746 1.80509 5.95244 -0.006528 -0.017970 -0.038623 17.98327 1.80509 3.26583 0.006528 -0.017970 0.038623 8.23201 6.34481 3.32168 0.006528 0.017970 0.038623 10.41620 6.34481 6.00828 -0.006528 0.017970 -0.038623 18.95199 1.59955 6.90899 0.042788 0.014798 -0.086913 19.19874 1.59955 2.30928 -0.042788 0.014798 0.086913 9.44748 6.55034 2.36512 -0.042788 -0.014798 0.086913 9.20074 6.55034 6.96484 0.042788 -0.014798 -0.086913 3.67545 2.03490 3.13347 -0.055012 0.043315 -0.039324 14.97277 2.03490 6.19649 0.055012 0.043315 0.039324 24.72402 6.11500 6.14065 0.055012 -0.043315 0.039324 13.42671 6.11500 3.07762 -0.055012 -0.043315 -0.039324 22.19955 3.19418 2.60916 -0.016453 -0.020995 -0.025387 15.95118 3.19418 6.60911 0.016453 -0.020995 0.025387 6.19992 4.95571 6.66496 0.016453 0.020995 0.025387 12.44829 4.95571 2.66500 -0.016453 0.020995 -0.025387 12.92820 0.00000 7.54073 -0.016292 0.000000 0.077188 5.72002 0.00000 1.78923 0.016292 0.000000 -0.077188 12.01159 0.00000 8.86720 0.030470 0.000000 -0.011755 6.63663 0.00000 0.46276 -0.030470 0.000000 0.011755 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3190316308 eV energy without entropy= -688.3190316308 energy(sigma->0) = -688.31903163 d Force = 0.1558470E-01[ 0.106E-01, 0.206E-01] d Energy = 0.1571867E-01-0.134E-03 d Force =-0.9007919E+00[-0.895E+00,-0.907E+00] d Ewald =-0.9007001E+00-0.919E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015719 1 .order -0.015674 -0.020578 -0.010770 (g-gl).g = 0.465E-01 g.g = 0.596E-01 gl.gl = 0.824E-01 g(Force) = 0.595E-01 g(Stress)= 0.583E-04 ortho = 0.812E-02 gamma = 0.56517 trial = 0.32073 opt step = 0.65419 (harmonic = 0.67289) maximal distance =0.02310650 next E = -688.324681 (d E = -0.02137) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2008367E-02 (-0.3527873E+00) number of electron 560.0000015 magnetization augmentation part 35.1672461 magnetization free energy = -0.675940454837E+03 energy without entropy= -0.675940454837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.7420565E-02 (-0.8926252E-02) number of electron 560.0000015 magnetization augmentation part 35.1651587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0637 1.0637 free energy = -0.675947875402E+03 energy without entropy= -0.675947875402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.5855993E-03 (-0.2127995E-03) number of electron 560.0000015 magnetization augmentation part 35.1650668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 1.1433 1.5641 free energy = -0.675947289802E+03 energy without entropy= -0.675947289802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1026358E-03 (-0.1071933E-03) number of electron 560.0000015 magnetization augmentation part 35.1656979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4141 2.1353 1.0535 1.0535 free energy = -0.675947187167E+03 energy without entropy= -0.675947187167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) :-0.6219634E-06 (-0.1668370E-04) number of electron 560.0000015 magnetization augmentation part 35.1654499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3804 2.4707 1.1175 1.1175 0.8160 free energy = -0.675947187789E+03 energy without entropy= -0.675947187789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.2532310E-05 (-0.3368236E-05) number of electron 560.0000015 magnetization augmentation part 35.1654499 magnetization free energy = -0.675947190321E+03 energy without entropy= -0.675947190321E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2618 2 -35.2618 3 -35.0373 4 -35.0373 5 -34.8839 6 -34.8839 7 -34.8839 8 -34.8839 9 -39.0123 10 -39.5772 11 -38.8129 12 -38.8129 13 -38.7470 14 -38.7470 15 -38.7470 16 -38.7470 17 -94.9108 18 -94.9108 19 -94.9108 20 -94.9108 21 -94.7635 22 -94.7635 23 -94.7635 24 -94.7635 25 -93.8670 26 -93.8670 27 -93.5117 28 -93.5117 29 -93.2103 30 -93.2103 31 -93.2103 32 -93.2103 33 -74.3253 34 -74.3253 35 -74.3253 36 -74.3253 37 -74.3972 38 -74.3972 39 -74.3972 40 -74.3972 41 -74.4508 42 -74.4508 43 -74.4508 44 -74.4508 45 -74.5390 46 -74.5390 47 -74.5390 48 -74.5390 49 -74.4799 50 -74.4799 51 -74.4799 52 -74.4799 53 -74.4122 54 -74.4122 55 -74.4122 56 -74.4122 57 -74.4743 58 -74.4743 59 -74.4743 60 -74.4743 61 -74.1006 62 -74.1006 63 -74.1006 64 -74.1006 65 -75.7191 66 -75.7191 67 -75.1832 68 -75.1832 69 -75.0989 70 -75.0989 71 -75.0989 72 -75.0989 73 -74.6696 74 -74.6696 75 -74.6696 76 -74.6696 77 -74.9870 78 -74.9870 79 -74.9870 80 -74.9870 81 -74.9386 82 -74.9386 83 -74.9386 84 -74.9386 85 -75.1243 86 -75.1243 87 -38.9419 88 -38.9419 89 -39.4645 90 -39.4645 91 -38.0674 92 -38.0674 93 -39.3012 94 -39.3012 95 -38.1700 96 -38.1700 97 -38.1700 98 -38.1700 99 -38.7123 100 -38.7123 101 -38.7123 102 -38.7123 103 -37.9563 104 -37.9563 105 -37.9563 106 -37.9563 107 -38.4914 108 -38.4914 109 -38.4914 110 -38.4914 111 -38.6677 112 -38.6678 113 -38.6677 114 -38.6678 115 -38.6728 116 -38.6728 117 -38.6728 118 -38.6728 119 -38.5107 120 -38.5107 121 -38.5107 122 -38.5107 123 -38.2001 124 -38.2001 125 -38.2001 126 -38.2001 127 -38.5792 128 -38.5792 129 -38.7621 130 -38.7621 E-fermi : -0.1772 XC(G=0): -8.6232 alpha+bet : -7.8544 Fermi energy: -0.1771605906 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9861 2.00000 2 -27.9861 2.00000 3 -27.7760 2.00000 4 -27.7759 2.00000 5 -27.6203 2.00000 6 -27.6203 2.00000 7 -27.6133 2.00000 8 -27.6132 2.00000 9 -23.3638 2.00000 10 -23.3534 2.00000 11 -23.2969 2.00000 12 -23.2935 2.00000 13 -23.2171 2.00000 14 -23.2101 2.00000 15 -23.1547 2.00000 16 -23.1489 2.00000 17 -20.4649 2.00000 18 -20.4557 2.00000 19 -20.1394 2.00000 20 -20.1237 2.00000 21 -19.8019 2.00000 22 -19.7985 2.00000 23 -19.7551 2.00000 24 -19.7421 2.00000 25 -19.7005 2.00000 26 -19.6911 2.00000 27 -19.6736 2.00000 28 -19.6561 2.00000 29 -19.6384 2.00000 30 -19.6362 2.00000 31 -19.6334 2.00000 32 -19.6056 2.00000 33 -19.5705 2.00000 34 -19.5618 2.00000 35 -19.4663 2.00000 36 -19.4469 2.00000 37 -19.3302 2.00000 38 -19.3246 2.00000 39 -19.2027 2.00000 40 -19.1715 2.00000 41 -19.1410 2.00000 42 -19.1351 2.00000 43 -19.1228 2.00000 44 -19.1059 2.00000 45 -19.1007 2.00000 46 -19.0947 2.00000 47 -19.0866 2.00000 48 -19.0346 2.00000 49 -19.0211 2.00000 50 -19.0189 2.00000 51 -19.0077 2.00000 52 -18.9959 2.00000 53 -18.9856 2.00000 54 -18.9491 2.00000 55 -18.9295 2.00000 56 -18.9154 2.00000 57 -18.9139 2.00000 58 -18.9060 2.00000 59 -18.9015 2.00000 60 -18.8844 2.00000 61 -18.8504 2.00000 62 -18.8251 2.00000 63 -13.5313 2.00000 64 -13.5301 2.00000 65 -13.0634 2.00000 66 -13.0632 2.00000 67 -12.9614 2.00000 68 -12.9592 2.00000 69 -12.8304 2.00000 70 -12.8294 2.00000 71 -11.5071 2.00000 72 -11.5071 2.00000 73 -11.4880 2.00000 74 -11.4855 2.00000 75 -11.4619 2.00000 76 -11.4618 2.00000 77 -11.3123 2.00000 78 -11.3105 2.00000 79 -11.2809 2.00000 80 -11.2773 2.00000 81 -11.2723 2.00000 82 -11.2704 2.00000 83 -11.2157 2.00000 84 -11.2098 2.00000 85 -11.1712 2.00000 86 -11.1669 2.00000 87 -11.1360 2.00000 88 -11.1341 2.00000 89 -11.1201 2.00000 90 -11.1184 2.00000 91 -11.1172 2.00000 92 -11.1131 2.00000 93 -11.1011 2.00000 94 -11.1010 2.00000 95 -9.4805 2.00000 96 -9.2917 2.00000 97 -9.2416 2.00000 98 -9.1661 2.00000 99 -9.0513 2.00000 100 -8.8657 2.00000 101 -8.8437 2.00000 102 -8.7134 2.00000 103 -8.2667 2.00000 104 -8.2442 2.00000 105 -8.0408 2.00000 106 -8.0163 2.00000 107 -7.7890 2.00000 108 -7.7865 2.00000 109 -7.7741 2.00000 110 -7.7158 2.00000 111 -7.6426 2.00000 112 -7.6242 2.00000 113 -7.5528 2.00000 114 -7.5321 2.00000 115 -7.5143 2.00000 116 -7.4960 2.00000 117 -7.4783 2.00000 118 -7.4486 2.00000 119 -7.4000 2.00000 120 -7.3890 2.00000 121 -7.2842 2.00000 122 -7.2833 2.00000 123 -7.2035 2.00000 124 -7.0931 2.00000 125 -7.0186 2.00000 126 -7.0167 2.00000 127 -6.9655 2.00000 128 -6.9062 2.00000 129 -6.8133 2.00000 130 -6.7401 2.00000 131 -6.6116 2.00000 132 -6.5988 2.00000 133 -6.5942 2.00000 134 -6.5749 2.00000 135 -6.5539 2.00000 136 -6.4683 2.00000 137 -6.4300 2.00000 138 -6.3494 2.00000 139 -6.3006 2.00000 140 -6.2566 2.00000 141 -6.2363 2.00000 142 -6.2146 2.00000 143 -6.1431 2.00000 144 -6.1331 2.00000 145 -6.0210 2.00000 146 -6.0008 2.00000 147 -5.8247 2.00000 148 -5.7749 2.00000 149 -5.4937 2.00000 150 -5.4810 2.00000 151 -5.3567 2.00000 152 -5.2965 2.00000 153 -5.2964 2.00000 154 -5.2653 2.00000 155 -4.9358 2.00000 156 -4.8702 2.00000 157 -4.8565 2.00000 158 -4.6718 2.00000 159 -4.6152 2.00000 160 -4.5749 2.00000 161 -4.5388 2.00000 162 -4.4323 2.00000 163 -4.4240 2.00000 164 -4.2674 2.00000 165 -4.2599 2.00000 166 -4.2234 2.00000 167 -4.0742 2.00000 168 -4.0596 2.00000 169 -3.8700 2.00000 170 -3.7238 2.00000 171 -3.6424 2.00000 172 -3.6261 2.00000 173 -3.5291 2.00000 174 -3.5198 2.00000 175 -3.5112 2.00000 176 -3.4939 2.00000 177 -3.4721 2.00000 178 -3.4138 2.00000 179 -3.4119 2.00000 180 -3.4010 2.00000 181 -3.3767 2.00000 182 -3.3288 2.00000 183 -3.2716 2.00000 184 -3.2602 2.00000 185 -3.2473 2.00000 186 -3.2146 2.00000 187 -3.1729 2.00000 188 -3.1273 2.00000 189 -3.1083 2.00000 190 -3.0667 2.00000 191 -3.0243 2.00000 192 -3.0197 2.00000 193 -3.0114 2.00000 194 -3.0076 2.00000 195 -2.9676 2.00000 196 -2.9216 2.00000 197 -2.8935 2.00000 198 -2.8370 2.00000 199 -2.8165 2.00000 200 -2.7973 2.00000 201 -2.7728 2.00000 202 -2.6863 2.00000 203 -2.6388 2.00000 204 -2.6343 2.00000 205 -2.6146 2.00000 206 -2.5769 2.00000 207 -2.5723 2.00000 208 -2.5065 2.00000 209 -2.4686 2.00000 210 -2.4266 2.00000 211 -2.3847 2.00000 212 -2.3232 2.00000 213 -2.3180 2.00000 214 -2.2934 2.00000 215 -2.2816 2.00000 216 -2.2701 2.00000 217 -2.2421 2.00000 218 -2.1774 2.00000 219 -2.0542 2.00000 220 -2.0427 2.00000 221 -2.0300 2.00000 222 -1.9659 2.00000 223 -1.8754 2.00000 224 -1.8237 2.00000 225 -1.7927 2.00000 226 -1.7799 2.00000 227 -1.7451 2.00000 228 -1.7414 2.00000 229 -1.6880 2.00000 230 -1.6695 2.00000 231 -1.6462 2.00000 232 -1.6230 2.00000 233 -1.5944 2.00000 234 -1.5865 2.00000 235 -1.5834 2.00000 236 -1.5055 2.00000 237 -1.5000 2.00000 238 -1.4228 2.00000 239 -1.3958 2.00000 240 -1.3624 2.00000 241 -1.3623 2.00000 242 -1.3356 2.00000 243 -1.2601 2.00000 244 -1.2510 2.00000 245 -1.1957 2.00000 246 -1.1500 2.00000 247 -1.1424 2.00000 248 -1.1340 2.00000 249 -1.0920 2.00000 250 -1.0848 2.00000 251 -1.0406 2.00000 252 -1.0188 2.00000 253 -1.0167 2.00000 254 -1.0133 2.00000 255 -1.0003 2.00000 256 -0.9662 2.00000 257 -0.9436 2.00000 258 -0.9431 2.00000 259 -0.9229 2.00000 260 -0.9146 2.00000 261 -0.9075 2.00000 262 -0.8883 2.00000 263 -0.8847 2.00000 264 -0.8593 2.00000 265 -0.8415 2.00000 266 -0.8362 2.00000 267 -0.7979 2.00000 268 -0.7864 2.00000 269 -0.7681 2.00000 270 -0.7634 2.00000 271 -0.7495 2.00000 272 -0.7482 2.00000 273 -0.7070 2.00000 274 -0.6969 2.00000 275 -0.6266 2.00000 276 -0.5943 2.00000 277 -0.5915 2.00000 278 -0.5906 2.00000 279 -0.4875 2.00000 280 -0.4658 2.00000 281 4.5565 0.00000 282 5.5728 0.00000 283 5.8090 0.00000 284 6.2149 0.00000 285 6.3505 0.00000 286 6.4948 0.00000 287 6.5419 0.00000 288 6.6357 0.00000 289 6.6860 0.00000 290 6.7580 0.00000 291 7.0166 0.00000 292 7.0269 0.00000 293 7.0373 0.00000 294 7.1506 0.00000 295 7.2441 0.00000 296 7.2870 0.00000 297 7.3724 0.00000 298 7.3984 0.00000 299 7.4825 0.00000 300 7.5658 0.00000 301 7.6427 0.00000 302 7.6853 0.00000 303 7.6981 0.00000 304 7.7462 0.00000 305 7.7567 0.00000 306 7.8179 0.00000 307 7.8754 0.00000 308 7.9104 0.00000 309 7.9224 0.00000 310 7.9488 0.00000 311 7.9847 0.00000 312 8.0500 0.00000 313 8.0725 0.00000 314 8.0835 0.00000 315 8.1734 0.00000 316 8.1748 0.00000 317 8.1994 0.00000 318 8.2010 0.00000 319 8.2026 0.00000 320 8.2166 0.00000 321 8.2466 0.00000 322 8.2590 0.00000 323 8.3822 0.00000 324 8.4056 0.00000 325 8.4181 0.00000 326 8.4617 0.00000 327 8.4692 0.00000 328 8.4826 0.00000 329 8.5061 0.00000 330 8.6368 0.00000 331 8.7013 0.00000 332 8.7154 0.00000 333 8.7252 0.00000 334 8.7312 0.00000 335 8.7613 0.00000 336 8.7992 0.00000 337 8.8209 0.00000 338 8.8311 0.00000 339 8.8377 0.00000 340 8.8853 0.00000 341 8.9166 0.00000 342 8.9646 0.00000 343 8.9703 0.00000 344 8.9976 0.00000 345 9.0497 0.00000 346 9.0731 0.00000 347 9.0737 0.00000 348 9.0754 0.00000 349 9.1240 0.00000 350 9.1635 0.00000 351 9.1939 0.00000 352 9.2083 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9861 2.00000 2 -27.9861 2.00000 3 -27.7759 2.00000 4 -27.7759 2.00000 5 -27.6203 2.00000 6 -27.6203 2.00000 7 -27.6132 2.00000 8 -27.6132 2.00000 9 -23.3629 2.00000 10 -23.3544 2.00000 11 -23.2978 2.00000 12 -23.2926 2.00000 13 -23.2176 2.00000 14 -23.2095 2.00000 15 -23.1540 2.00000 16 -23.1496 2.00000 17 -20.4649 2.00000 18 -20.4557 2.00000 19 -20.1394 2.00000 20 -20.1238 2.00000 21 -19.8006 2.00000 22 -19.8000 2.00000 23 -19.7521 2.00000 24 -19.7451 2.00000 25 -19.6988 2.00000 26 -19.6955 2.00000 27 -19.6670 2.00000 28 -19.6516 2.00000 29 -19.6405 2.00000 30 -19.6397 2.00000 31 -19.6303 2.00000 32 -19.6179 2.00000 33 -19.5645 2.00000 34 -19.5616 2.00000 35 -19.4648 2.00000 36 -19.4475 2.00000 37 -19.3317 2.00000 38 -19.3223 2.00000 39 -19.2014 2.00000 40 -19.1774 2.00000 41 -19.1453 2.00000 42 -19.1302 2.00000 43 -19.1201 2.00000 44 -19.1103 2.00000 45 -19.0986 2.00000 46 -19.0968 2.00000 47 -19.0795 2.00000 48 -19.0391 2.00000 49 -19.0267 2.00000 50 -19.0145 2.00000 51 -19.0082 2.00000 52 -18.9929 2.00000 53 -18.9800 2.00000 54 -18.9531 2.00000 55 -18.9303 2.00000 56 -18.9168 2.00000 57 -18.9137 2.00000 58 -18.9039 2.00000 59 -18.9021 2.00000 60 -18.8841 2.00000 61 -18.8508 2.00000 62 -18.8250 2.00000 63 -13.5307 2.00000 64 -13.5306 2.00000 65 -13.0638 2.00000 66 -13.0628 2.00000 67 -12.9608 2.00000 68 -12.9599 2.00000 69 -12.8303 2.00000 70 -12.8294 2.00000 71 -11.5074 2.00000 72 -11.5069 2.00000 73 -11.4872 2.00000 74 -11.4863 2.00000 75 -11.4619 2.00000 76 -11.4618 2.00000 77 -11.3114 2.00000 78 -11.3113 2.00000 79 -11.2804 2.00000 80 -11.2796 2.00000 81 -11.2712 2.00000 82 -11.2706 2.00000 83 -11.2129 2.00000 84 -11.2127 2.00000 85 -11.1690 2.00000 86 -11.1688 2.00000 87 -11.1352 2.00000 88 -11.1351 2.00000 89 -11.1201 2.00000 90 -11.1195 2.00000 91 -11.1149 2.00000 92 -11.1146 2.00000 93 -11.1011 2.00000 94 -11.1010 2.00000 95 -9.4409 2.00000 96 -9.3837 2.00000 97 -9.2039 2.00000 98 -9.1307 2.00000 99 -9.0264 2.00000 100 -8.9446 2.00000 101 -8.7953 2.00000 102 -8.7335 2.00000 103 -8.2667 2.00000 104 -8.2452 2.00000 105 -8.0391 2.00000 106 -8.0140 2.00000 107 -7.7868 2.00000 108 -7.7841 2.00000 109 -7.7739 2.00000 110 -7.7211 2.00000 111 -7.6356 2.00000 112 -7.6322 2.00000 113 -7.5322 2.00000 114 -7.5219 2.00000 115 -7.5049 2.00000 116 -7.4953 2.00000 117 -7.4750 2.00000 118 -7.4718 2.00000 119 -7.4045 2.00000 120 -7.3849 2.00000 121 -7.2883 2.00000 122 -7.2220 2.00000 123 -7.2217 2.00000 124 -7.1352 2.00000 125 -7.0914 2.00000 126 -7.0131 2.00000 127 -6.9807 2.00000 128 -6.9121 2.00000 129 -6.7156 2.00000 130 -6.6997 2.00000 131 -6.6789 2.00000 132 -6.6300 2.00000 133 -6.5721 2.00000 134 -6.5628 2.00000 135 -6.5000 2.00000 136 -6.4819 2.00000 137 -6.4336 2.00000 138 -6.4066 2.00000 139 -6.2743 2.00000 140 -6.2634 2.00000 141 -6.2370 2.00000 142 -6.2202 2.00000 143 -6.1356 2.00000 144 -6.1347 2.00000 145 -6.0259 2.00000 146 -5.9919 2.00000 147 -5.8164 2.00000 148 -5.7850 2.00000 149 -5.4833 2.00000 150 -5.4803 2.00000 151 -5.3566 2.00000 152 -5.3089 2.00000 153 -5.2980 2.00000 154 -5.2695 2.00000 155 -4.9023 2.00000 156 -4.8929 2.00000 157 -4.7973 2.00000 158 -4.7417 2.00000 159 -4.6309 2.00000 160 -4.5434 2.00000 161 -4.5131 2.00000 162 -4.4531 2.00000 163 -4.4298 2.00000 164 -4.2784 2.00000 165 -4.2466 2.00000 166 -4.2369 2.00000 167 -4.0799 2.00000 168 -4.0525 2.00000 169 -3.8782 2.00000 170 -3.7278 2.00000 171 -3.6235 2.00000 172 -3.6095 2.00000 173 -3.5682 2.00000 174 -3.5290 2.00000 175 -3.5002 2.00000 176 -3.4887 2.00000 177 -3.4535 2.00000 178 -3.4472 2.00000 179 -3.4298 2.00000 180 -3.4186 2.00000 181 -3.3480 2.00000 182 -3.3374 2.00000 183 -3.2790 2.00000 184 -3.2330 2.00000 185 -3.2032 2.00000 186 -3.1909 2.00000 187 -3.1598 2.00000 188 -3.1472 2.00000 189 -3.1174 2.00000 190 -3.0987 2.00000 191 -3.0464 2.00000 192 -3.0238 2.00000 193 -3.0062 2.00000 194 -2.9609 2.00000 195 -2.9577 2.00000 196 -2.9262 2.00000 197 -2.9162 2.00000 198 -2.9071 2.00000 199 -2.8245 2.00000 200 -2.7917 2.00000 201 -2.7046 2.00000 202 -2.6882 2.00000 203 -2.6376 2.00000 204 -2.6293 2.00000 205 -2.6117 2.00000 206 -2.6060 2.00000 207 -2.5246 2.00000 208 -2.5072 2.00000 209 -2.4715 2.00000 210 -2.4302 2.00000 211 -2.3540 2.00000 212 -2.3499 2.00000 213 -2.3204 2.00000 214 -2.2891 2.00000 215 -2.2666 2.00000 216 -2.2559 2.00000 217 -2.2548 2.00000 218 -2.2082 2.00000 219 -2.0611 2.00000 220 -2.0358 2.00000 221 -2.0110 2.00000 222 -2.0084 2.00000 223 -1.8523 2.00000 224 -1.8097 2.00000 225 -1.8053 2.00000 226 -1.7601 2.00000 227 -1.7597 2.00000 228 -1.6959 2.00000 229 -1.6958 2.00000 230 -1.6763 2.00000 231 -1.6543 2.00000 232 -1.6504 2.00000 233 -1.6070 2.00000 234 -1.5879 2.00000 235 -1.5420 2.00000 236 -1.5345 2.00000 237 -1.5024 2.00000 238 -1.4274 2.00000 239 -1.4000 2.00000 240 -1.3730 2.00000 241 -1.3390 2.00000 242 -1.3327 2.00000 243 -1.2701 2.00000 244 -1.2584 2.00000 245 -1.2229 2.00000 246 -1.1537 2.00000 247 -1.1326 2.00000 248 -1.1078 2.00000 249 -1.0883 2.00000 250 -1.0618 2.00000 251 -1.0601 2.00000 252 -1.0377 2.00000 253 -1.0174 2.00000 254 -1.0114 2.00000 255 -0.9860 2.00000 256 -0.9736 2.00000 257 -0.9612 2.00000 258 -0.9344 2.00000 259 -0.9140 2.00000 260 -0.9066 2.00000 261 -0.9000 2.00000 262 -0.8973 2.00000 263 -0.8777 2.00000 264 -0.8527 2.00000 265 -0.8226 2.00000 266 -0.8158 2.00000 267 -0.8158 2.00000 268 -0.7985 2.00000 269 -0.7893 2.00000 270 -0.7654 2.00000 271 -0.7441 2.00000 272 -0.7355 2.00000 273 -0.7221 2.00000 274 -0.7105 2.00000 275 -0.6482 2.00000 276 -0.6014 2.00000 277 -0.5902 2.00000 278 -0.5520 2.00000 279 -0.4913 2.00000 280 -0.4765 2.00000 281 4.8834 0.00000 282 5.0577 0.00000 283 5.9302 0.00000 284 6.0974 0.00000 285 6.3783 0.00000 286 6.4206 0.00000 287 6.5188 0.00000 288 6.6524 0.00000 289 6.7369 0.00000 290 6.9244 0.00000 291 6.9617 0.00000 292 7.0896 0.00000 293 7.1919 0.00000 294 7.2041 0.00000 295 7.2900 0.00000 296 7.3276 0.00000 297 7.3532 0.00000 298 7.4570 0.00000 299 7.4955 0.00000 300 7.5292 0.00000 301 7.5814 0.00000 302 7.6284 0.00000 303 7.6891 0.00000 304 7.7023 0.00000 305 7.7376 0.00000 306 7.7825 0.00000 307 7.8405 0.00000 308 7.9052 0.00000 309 7.9435 0.00000 310 7.9612 0.00000 311 7.9764 0.00000 312 8.0219 0.00000 313 8.0547 0.00000 314 8.0909 0.00000 315 8.1187 0.00000 316 8.1483 0.00000 317 8.1595 0.00000 318 8.1973 0.00000 319 8.2026 0.00000 320 8.2406 0.00000 321 8.2746 0.00000 322 8.2864 0.00000 323 8.4154 0.00000 324 8.4214 0.00000 325 8.4663 0.00000 326 8.4709 0.00000 327 8.4915 0.00000 328 8.5025 0.00000 329 8.5453 0.00000 330 8.5663 0.00000 331 8.5913 0.00000 332 8.6508 0.00000 333 8.7065 0.00000 334 8.7357 0.00000 335 8.7360 0.00000 336 8.7929 0.00000 337 8.7956 0.00000 338 8.8325 0.00000 339 8.8665 0.00000 340 8.8777 0.00000 341 8.9290 0.00000 342 8.9478 0.00000 343 8.9552 0.00000 344 9.0003 0.00000 345 9.0596 0.00000 346 9.0945 0.00000 347 9.1128 0.00000 348 9.1401 0.00000 349 9.1648 0.00000 350 9.1800 0.00000 351 9.1851 0.00000 352 9.2012 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9861 2.00000 2 -27.9861 2.00000 3 -27.7759 2.00000 4 -27.7759 2.00000 5 -27.6203 2.00000 6 -27.6203 2.00000 7 -27.6133 2.00000 8 -27.6132 2.00000 9 -23.3620 2.00000 10 -23.3553 2.00000 11 -23.2989 2.00000 12 -23.2916 2.00000 13 -23.2183 2.00000 14 -23.2089 2.00000 15 -23.1535 2.00000 16 -23.1502 2.00000 17 -20.4649 2.00000 18 -20.4558 2.00000 19 -20.1394 2.00000 20 -20.1237 2.00000 21 -19.8007 2.00000 22 -19.8003 2.00000 23 -19.7487 2.00000 24 -19.7482 2.00000 25 -19.7027 2.00000 26 -19.6946 2.00000 27 -19.6637 2.00000 28 -19.6513 2.00000 29 -19.6447 2.00000 30 -19.6318 2.00000 31 -19.6310 2.00000 32 -19.6232 2.00000 33 -19.5678 2.00000 34 -19.5567 2.00000 35 -19.4652 2.00000 36 -19.4479 2.00000 37 -19.3326 2.00000 38 -19.3212 2.00000 39 -19.1994 2.00000 40 -19.1815 2.00000 41 -19.1512 2.00000 42 -19.1239 2.00000 43 -19.1198 2.00000 44 -19.1084 2.00000 45 -19.0991 2.00000 46 -19.0960 2.00000 47 -19.0806 2.00000 48 -19.0365 2.00000 49 -19.0341 2.00000 50 -19.0169 2.00000 51 -18.9965 2.00000 52 -18.9964 2.00000 53 -18.9799 2.00000 54 -18.9569 2.00000 55 -18.9266 2.00000 56 -18.9162 2.00000 57 -18.9134 2.00000 58 -18.9045 2.00000 59 -18.9037 2.00000 60 -18.8849 2.00000 61 -18.8513 2.00000 62 -18.8248 2.00000 63 -13.5311 2.00000 64 -13.5302 2.00000 65 -13.0641 2.00000 66 -13.0625 2.00000 67 -12.9605 2.00000 68 -12.9600 2.00000 69 -12.8311 2.00000 70 -12.8284 2.00000 71 -11.5078 2.00000 72 -11.5068 2.00000 73 -11.4870 2.00000 74 -11.4864 2.00000 75 -11.4619 2.00000 76 -11.4618 2.00000 77 -11.3121 2.00000 78 -11.3105 2.00000 79 -11.2801 2.00000 80 -11.2788 2.00000 81 -11.2718 2.00000 82 -11.2715 2.00000 83 -11.2160 2.00000 84 -11.2091 2.00000 85 -11.1706 2.00000 86 -11.1684 2.00000 87 -11.1364 2.00000 88 -11.1337 2.00000 89 -11.1198 2.00000 90 -11.1190 2.00000 91 -11.1177 2.00000 92 -11.1125 2.00000 93 -11.1013 2.00000 94 -11.1011 2.00000 95 -9.4836 2.00000 96 -9.2765 2.00000 97 -9.2183 2.00000 98 -9.1306 2.00000 99 -9.0856 2.00000 100 -8.9183 2.00000 101 -8.8976 2.00000 102 -8.6387 2.00000 103 -8.2665 2.00000 104 -8.2494 2.00000 105 -8.0417 2.00000 106 -8.0133 2.00000 107 -7.7888 2.00000 108 -7.7784 2.00000 109 -7.7725 2.00000 110 -7.7321 2.00000 111 -7.6632 2.00000 112 -7.5689 2.00000 113 -7.5296 2.00000 114 -7.5276 2.00000 115 -7.5180 2.00000 116 -7.5000 2.00000 117 -7.4871 2.00000 118 -7.4710 2.00000 119 -7.3872 2.00000 120 -7.3871 2.00000 121 -7.2915 2.00000 122 -7.2676 2.00000 123 -7.2392 2.00000 124 -7.1021 2.00000 125 -7.0803 2.00000 126 -6.9945 2.00000 127 -6.9897 2.00000 128 -6.8644 2.00000 129 -6.8115 2.00000 130 -6.7544 2.00000 131 -6.6026 2.00000 132 -6.5865 2.00000 133 -6.5822 2.00000 134 -6.5219 2.00000 135 -6.5131 2.00000 136 -6.4898 2.00000 137 -6.4471 2.00000 138 -6.4353 2.00000 139 -6.2865 2.00000 140 -6.2452 2.00000 141 -6.2357 2.00000 142 -6.2101 2.00000 143 -6.1487 2.00000 144 -6.1281 2.00000 145 -6.0366 2.00000 146 -5.9780 2.00000 147 -5.8088 2.00000 148 -5.7960 2.00000 149 -5.4797 2.00000 150 -5.4706 2.00000 151 -5.3637 2.00000 152 -5.3587 2.00000 153 -5.2694 2.00000 154 -5.2495 2.00000 155 -4.9228 2.00000 156 -4.8730 2.00000 157 -4.7834 2.00000 158 -4.7015 2.00000 159 -4.7000 2.00000 160 -4.5225 2.00000 161 -4.5072 2.00000 162 -4.4986 2.00000 163 -4.3896 2.00000 164 -4.2932 2.00000 165 -4.2603 2.00000 166 -4.2374 2.00000 167 -4.0632 2.00000 168 -4.0556 2.00000 169 -3.8822 2.00000 170 -3.7056 2.00000 171 -3.6456 2.00000 172 -3.6212 2.00000 173 -3.5546 2.00000 174 -3.5450 2.00000 175 -3.5158 2.00000 176 -3.4775 2.00000 177 -3.4492 2.00000 178 -3.4421 2.00000 179 -3.4384 2.00000 180 -3.4083 2.00000 181 -3.3562 2.00000 182 -3.3282 2.00000 183 -3.2735 2.00000 184 -3.2612 2.00000 185 -3.2382 2.00000 186 -3.1863 2.00000 187 -3.1512 2.00000 188 -3.1261 2.00000 189 -3.1090 2.00000 190 -3.0854 2.00000 191 -3.0202 2.00000 192 -3.0162 2.00000 193 -3.0157 2.00000 194 -2.9678 2.00000 195 -2.9531 2.00000 196 -2.9438 2.00000 197 -2.9045 2.00000 198 -2.8987 2.00000 199 -2.8111 2.00000 200 -2.7785 2.00000 201 -2.6952 2.00000 202 -2.6492 2.00000 203 -2.6433 2.00000 204 -2.6314 2.00000 205 -2.6210 2.00000 206 -2.6056 2.00000 207 -2.5998 2.00000 208 -2.4823 2.00000 209 -2.4662 2.00000 210 -2.4327 2.00000 211 -2.3899 2.00000 212 -2.3327 2.00000 213 -2.3136 2.00000 214 -2.2908 2.00000 215 -2.2657 2.00000 216 -2.2412 2.00000 217 -2.2312 2.00000 218 -2.2283 2.00000 219 -2.0604 2.00000 220 -2.0601 2.00000 221 -2.0325 2.00000 222 -1.9464 2.00000 223 -1.8838 2.00000 224 -1.8384 2.00000 225 -1.8155 2.00000 226 -1.7550 2.00000 227 -1.7420 2.00000 228 -1.7356 2.00000 229 -1.6875 2.00000 230 -1.6747 2.00000 231 -1.6386 2.00000 232 -1.6267 2.00000 233 -1.5944 2.00000 234 -1.5830 2.00000 235 -1.5442 2.00000 236 -1.5347 2.00000 237 -1.5113 2.00000 238 -1.4151 2.00000 239 -1.4128 2.00000 240 -1.3588 2.00000 241 -1.3413 2.00000 242 -1.3378 2.00000 243 -1.3155 2.00000 244 -1.2572 2.00000 245 -1.2403 2.00000 246 -1.1538 2.00000 247 -1.1219 2.00000 248 -1.0903 2.00000 249 -1.0766 2.00000 250 -1.0749 2.00000 251 -1.0366 2.00000 252 -1.0319 2.00000 253 -1.0190 2.00000 254 -1.0077 2.00000 255 -0.9791 2.00000 256 -0.9682 2.00000 257 -0.9536 2.00000 258 -0.9307 2.00000 259 -0.9239 2.00000 260 -0.9117 2.00000 261 -0.9017 2.00000 262 -0.8916 2.00000 263 -0.8746 2.00000 264 -0.8489 2.00000 265 -0.8375 2.00000 266 -0.8344 2.00000 267 -0.8168 2.00000 268 -0.8126 2.00000 269 -0.7940 2.00000 270 -0.7597 2.00000 271 -0.7371 2.00000 272 -0.7357 2.00000 273 -0.7166 2.00000 274 -0.7125 2.00000 275 -0.6532 2.00000 276 -0.6157 2.00000 277 -0.5883 2.00000 278 -0.5513 2.00000 279 -0.4786 2.00000 280 -0.4751 2.00000 281 5.0520 0.00000 282 5.2826 0.00000 283 5.3004 0.00000 284 6.0656 0.00000 285 6.3194 0.00000 286 6.4546 0.00000 287 6.6843 0.00000 288 6.7326 0.00000 289 6.7585 0.00000 290 6.8472 0.00000 291 7.0760 0.00000 292 7.1152 0.00000 293 7.1950 0.00000 294 7.2497 0.00000 295 7.3211 0.00000 296 7.3434 0.00000 297 7.4487 0.00000 298 7.4638 0.00000 299 7.4748 0.00000 300 7.4848 0.00000 301 7.5317 0.00000 302 7.6749 0.00000 303 7.6997 0.00000 304 7.7374 0.00000 305 7.7904 0.00000 306 7.8071 0.00000 307 7.8187 0.00000 308 7.8640 0.00000 309 7.9073 0.00000 310 7.9265 0.00000 311 7.9539 0.00000 312 7.9866 0.00000 313 8.0303 0.00000 314 8.0631 0.00000 315 8.1191 0.00000 316 8.1598 0.00000 317 8.1847 0.00000 318 8.2117 0.00000 319 8.2187 0.00000 320 8.2637 0.00000 321 8.2697 0.00000 322 8.3378 0.00000 323 8.3454 0.00000 324 8.4148 0.00000 325 8.4482 0.00000 326 8.4669 0.00000 327 8.4707 0.00000 328 8.5037 0.00000 329 8.5702 0.00000 330 8.5846 0.00000 331 8.6123 0.00000 332 8.6451 0.00000 333 8.6838 0.00000 334 8.6993 0.00000 335 8.7067 0.00000 336 8.7382 0.00000 337 8.7856 0.00000 338 8.7953 0.00000 339 8.8208 0.00000 340 8.9113 0.00000 341 8.9248 0.00000 342 8.9458 0.00000 343 8.9489 0.00000 344 8.9885 0.00000 345 9.0467 0.00000 346 9.0646 0.00000 347 9.0717 0.00000 348 9.0911 0.00000 349 9.1566 0.00000 350 9.2077 0.00000 351 9.2267 0.00000 352 9.2408 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9861 2.00000 2 -27.9860 2.00000 3 -27.7759 2.00000 4 -27.7759 2.00000 5 -27.6203 2.00000 6 -27.6202 2.00000 7 -27.6133 2.00000 8 -27.6132 2.00000 9 -23.3632 2.00000 10 -23.3528 2.00000 11 -23.2966 2.00000 12 -23.2932 2.00000 13 -23.2176 2.00000 14 -23.2107 2.00000 15 -23.1550 2.00000 16 -23.1491 2.00000 17 -20.4617 2.00000 18 -20.4587 2.00000 19 -20.1353 2.00000 20 -20.1281 2.00000 21 -19.8047 2.00000 22 -19.7982 2.00000 23 -19.7797 2.00000 24 -19.7171 2.00000 25 -19.7008 2.00000 26 -19.6902 2.00000 27 -19.6686 2.00000 28 -19.6491 2.00000 29 -19.6383 2.00000 30 -19.6363 2.00000 31 -19.6274 2.00000 32 -19.6162 2.00000 33 -19.5669 2.00000 34 -19.5644 2.00000 35 -19.4926 2.00000 36 -19.4176 2.00000 37 -19.3491 2.00000 38 -19.3023 2.00000 39 -19.2005 2.00000 40 -19.1703 2.00000 41 -19.1411 2.00000 42 -19.1361 2.00000 43 -19.1089 2.00000 44 -19.1062 2.00000 45 -19.1044 2.00000 46 -19.0986 2.00000 47 -19.0970 2.00000 48 -19.0410 2.00000 49 -19.0374 2.00000 50 -19.0078 2.00000 51 -19.0036 2.00000 52 -18.9928 2.00000 53 -18.9845 2.00000 54 -18.9516 2.00000 55 -18.9301 2.00000 56 -18.9180 2.00000 57 -18.9170 2.00000 58 -18.9038 2.00000 59 -18.9035 2.00000 60 -18.8812 2.00000 61 -18.8500 2.00000 62 -18.8250 2.00000 63 -13.5342 2.00000 64 -13.5337 2.00000 65 -13.0573 2.00000 66 -13.0559 2.00000 67 -12.9622 2.00000 68 -12.9598 2.00000 69 -12.8310 2.00000 70 -12.8283 2.00000 71 -11.5086 2.00000 72 -11.5077 2.00000 73 -11.4878 2.00000 74 -11.4862 2.00000 75 -11.4676 2.00000 76 -11.4671 2.00000 77 -11.3081 2.00000 78 -11.3065 2.00000 79 -11.2821 2.00000 80 -11.2782 2.00000 81 -11.2723 2.00000 82 -11.2702 2.00000 83 -11.2173 2.00000 84 -11.2107 2.00000 85 -11.1710 2.00000 86 -11.1666 2.00000 87 -11.1361 2.00000 88 -11.1337 2.00000 89 -11.1201 2.00000 90 -11.1199 2.00000 91 -11.1162 2.00000 92 -11.1131 2.00000 93 -11.1010 2.00000 94 -11.0998 2.00000 95 -9.3752 2.00000 96 -9.2792 2.00000 97 -9.1707 2.00000 98 -9.1504 2.00000 99 -9.0126 2.00000 100 -8.9801 2.00000 101 -8.9491 2.00000 102 -8.8183 2.00000 103 -8.2612 2.00000 104 -8.2515 2.00000 105 -8.0329 2.00000 106 -8.0323 2.00000 107 -7.7796 2.00000 108 -7.7765 2.00000 109 -7.7761 2.00000 110 -7.7665 2.00000 111 -7.6270 2.00000 112 -7.6133 2.00000 113 -7.5242 2.00000 114 -7.5226 2.00000 115 -7.4895 2.00000 116 -7.4854 2.00000 117 -7.4843 2.00000 118 -7.4686 2.00000 119 -7.4595 2.00000 120 -7.3539 2.00000 121 -7.3025 2.00000 122 -7.2578 2.00000 123 -7.1891 2.00000 124 -7.1760 2.00000 125 -7.0468 2.00000 126 -6.9387 2.00000 127 -6.9144 2.00000 128 -6.8949 2.00000 129 -6.7656 2.00000 130 -6.7119 2.00000 131 -6.6526 2.00000 132 -6.6031 2.00000 133 -6.5555 2.00000 134 -6.5220 2.00000 135 -6.5111 2.00000 136 -6.4360 2.00000 137 -6.3939 2.00000 138 -6.3934 2.00000 139 -6.3303 2.00000 140 -6.3120 2.00000 141 -6.3022 2.00000 142 -6.2045 2.00000 143 -6.1887 2.00000 144 -6.1514 2.00000 145 -6.0052 2.00000 146 -5.9987 2.00000 147 -5.8202 2.00000 148 -5.7647 2.00000 149 -5.5033 2.00000 150 -5.4896 2.00000 151 -5.3566 2.00000 152 -5.2709 2.00000 153 -5.2701 2.00000 154 -5.2407 2.00000 155 -4.9619 2.00000 156 -4.8771 2.00000 157 -4.8309 2.00000 158 -4.6928 2.00000 159 -4.6300 2.00000 160 -4.5980 2.00000 161 -4.4916 2.00000 162 -4.4429 2.00000 163 -4.3911 2.00000 164 -4.3199 2.00000 165 -4.2192 2.00000 166 -4.2083 2.00000 167 -4.0859 2.00000 168 -4.0718 2.00000 169 -3.8391 2.00000 170 -3.8363 2.00000 171 -3.6646 2.00000 172 -3.5728 2.00000 173 -3.5724 2.00000 174 -3.5627 2.00000 175 -3.5069 2.00000 176 -3.4804 2.00000 177 -3.4535 2.00000 178 -3.4368 2.00000 179 -3.4334 2.00000 180 -3.3849 2.00000 181 -3.2440 2.00000 182 -3.2383 2.00000 183 -3.2314 2.00000 184 -3.2074 2.00000 185 -3.2023 2.00000 186 -3.1971 2.00000 187 -3.1539 2.00000 188 -3.1322 2.00000 189 -3.1094 2.00000 190 -3.0900 2.00000 191 -3.0812 2.00000 192 -3.0421 2.00000 193 -3.0067 2.00000 194 -2.9751 2.00000 195 -2.9522 2.00000 196 -2.9241 2.00000 197 -2.8823 2.00000 198 -2.8776 2.00000 199 -2.8718 2.00000 200 -2.8068 2.00000 201 -2.7272 2.00000 202 -2.6862 2.00000 203 -2.6862 2.00000 204 -2.6780 2.00000 205 -2.6408 2.00000 206 -2.6204 2.00000 207 -2.5986 2.00000 208 -2.5391 2.00000 209 -2.4616 2.00000 210 -2.4521 2.00000 211 -2.4025 2.00000 212 -2.3673 2.00000 213 -2.3357 2.00000 214 -2.2890 2.00000 215 -2.2552 2.00000 216 -2.2029 2.00000 217 -2.1930 2.00000 218 -2.1760 2.00000 219 -2.0646 2.00000 220 -2.0580 2.00000 221 -1.9623 2.00000 222 -1.9502 2.00000 223 -1.8286 2.00000 224 -1.8070 2.00000 225 -1.7846 2.00000 226 -1.7761 2.00000 227 -1.7205 2.00000 228 -1.7066 2.00000 229 -1.6822 2.00000 230 -1.6727 2.00000 231 -1.6527 2.00000 232 -1.6332 2.00000 233 -1.6272 2.00000 234 -1.6205 2.00000 235 -1.5987 2.00000 236 -1.5681 2.00000 237 -1.4905 2.00000 238 -1.4674 2.00000 239 -1.3811 2.00000 240 -1.3684 2.00000 241 -1.3555 2.00000 242 -1.3155 2.00000 243 -1.2546 2.00000 244 -1.2411 2.00000 245 -1.1662 2.00000 246 -1.1489 2.00000 247 -1.1441 2.00000 248 -1.1316 2.00000 249 -1.0868 2.00000 250 -1.0664 2.00000 251 -1.0526 2.00000 252 -1.0503 2.00000 253 -1.0289 2.00000 254 -1.0234 2.00000 255 -1.0114 2.00000 256 -0.9712 2.00000 257 -0.9627 2.00000 258 -0.9499 2.00000 259 -0.9282 2.00000 260 -0.9108 2.00000 261 -0.9063 2.00000 262 -0.8974 2.00000 263 -0.8778 2.00000 264 -0.8574 2.00000 265 -0.8517 2.00000 266 -0.8219 2.00000 267 -0.8202 2.00000 268 -0.7977 2.00000 269 -0.7972 2.00000 270 -0.7861 2.00000 271 -0.7752 2.00000 272 -0.7480 2.00000 273 -0.7303 2.00000 274 -0.6762 2.00000 275 -0.6232 2.00000 276 -0.6003 2.00000 277 -0.5856 2.00000 278 -0.5854 2.00000 279 -0.4884 2.00000 280 -0.4588 2.00000 281 5.1108 0.00000 282 5.2805 0.00000 283 6.0073 0.00000 284 6.0934 0.00000 285 6.1041 0.00000 286 6.2216 0.00000 287 6.6841 0.00000 288 6.7064 0.00000 289 6.7378 0.00000 290 6.8844 0.00000 291 6.9302 0.00000 292 7.0162 0.00000 293 7.0401 0.00000 294 7.0664 0.00000 295 7.2603 0.00000 296 7.2916 0.00000 297 7.3227 0.00000 298 7.4329 0.00000 299 7.4352 0.00000 300 7.5591 0.00000 301 7.5739 0.00000 302 7.6208 0.00000 303 7.6369 0.00000 304 7.7123 0.00000 305 7.7333 0.00000 306 7.7547 0.00000 307 7.8342 0.00000 308 7.8993 0.00000 309 7.9313 0.00000 310 7.9385 0.00000 311 7.9890 0.00000 312 8.0273 0.00000 313 8.0417 0.00000 314 8.0575 0.00000 315 8.0774 0.00000 316 8.1203 0.00000 317 8.1661 0.00000 318 8.2258 0.00000 319 8.2604 0.00000 320 8.2626 0.00000 321 8.3158 0.00000 322 8.3373 0.00000 323 8.4239 0.00000 324 8.4386 0.00000 325 8.5179 0.00000 326 8.5207 0.00000 327 8.5342 0.00000 328 8.5514 0.00000 329 8.5611 0.00000 330 8.6538 0.00000 331 8.6697 0.00000 332 8.7049 0.00000 333 8.7131 0.00000 334 8.7647 0.00000 335 8.8129 0.00000 336 8.8229 0.00000 337 8.8232 0.00000 338 8.8674 0.00000 339 8.9194 0.00000 340 8.9433 0.00000 341 8.9529 0.00000 342 8.9567 0.00000 343 8.9658 0.00000 344 9.0438 0.00000 345 9.0485 0.00000 346 9.1013 0.00000 347 9.1098 0.00000 348 9.1172 0.00000 349 9.1255 0.00000 350 9.1257 0.00000 351 9.2439 0.00000 352 9.2575 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9861 2.00000 2 -27.9861 2.00000 3 -27.7759 2.00000 4 -27.7759 2.00000 5 -27.6203 2.00000 6 -27.6203 2.00000 7 -27.6132 2.00000 8 -27.6132 2.00000 9 -23.3624 2.00000 10 -23.3537 2.00000 11 -23.2976 2.00000 12 -23.2922 2.00000 13 -23.2183 2.00000 14 -23.2101 2.00000 15 -23.1544 2.00000 16 -23.1498 2.00000 17 -20.4619 2.00000 18 -20.4589 2.00000 19 -20.1353 2.00000 20 -20.1282 2.00000 21 -19.8086 2.00000 22 -19.8016 2.00000 23 -19.7668 2.00000 24 -19.7215 2.00000 25 -19.7008 2.00000 26 -19.6950 2.00000 27 -19.6695 2.00000 28 -19.6436 2.00000 29 -19.6425 2.00000 30 -19.6323 2.00000 31 -19.6257 2.00000 32 -19.6219 2.00000 33 -19.5654 2.00000 34 -19.5651 2.00000 35 -19.4908 2.00000 36 -19.4189 2.00000 37 -19.3497 2.00000 38 -19.3001 2.00000 39 -19.1993 2.00000 40 -19.1769 2.00000 41 -19.1453 2.00000 42 -19.1312 2.00000 43 -19.1080 2.00000 44 -19.1056 2.00000 45 -19.1053 2.00000 46 -19.1028 2.00000 47 -19.0901 2.00000 48 -19.0429 2.00000 49 -19.0336 2.00000 50 -19.0148 2.00000 51 -19.0011 2.00000 52 -18.9916 2.00000 53 -18.9828 2.00000 54 -18.9541 2.00000 55 -18.9303 2.00000 56 -18.9174 2.00000 57 -18.9124 2.00000 58 -18.9048 2.00000 59 -18.9034 2.00000 60 -18.8844 2.00000 61 -18.8504 2.00000 62 -18.8248 2.00000 63 -13.5340 2.00000 64 -13.5339 2.00000 65 -13.0570 2.00000 66 -13.0561 2.00000 67 -12.9613 2.00000 68 -12.9607 2.00000 69 -12.8297 2.00000 70 -12.8294 2.00000 71 -11.5085 2.00000 72 -11.5080 2.00000 73 -11.4874 2.00000 74 -11.4865 2.00000 75 -11.4675 2.00000 76 -11.4671 2.00000 77 -11.3074 2.00000 78 -11.3073 2.00000 79 -11.2813 2.00000 80 -11.2803 2.00000 81 -11.2713 2.00000 82 -11.2706 2.00000 83 -11.2142 2.00000 84 -11.2140 2.00000 85 -11.1687 2.00000 86 -11.1686 2.00000 87 -11.1351 2.00000 88 -11.1349 2.00000 89 -11.1203 2.00000 90 -11.1200 2.00000 91 -11.1147 2.00000 92 -11.1145 2.00000 93 -11.1004 2.00000 94 -11.1002 2.00000 95 -9.3800 2.00000 96 -9.2650 2.00000 97 -9.1690 2.00000 98 -9.1461 2.00000 99 -9.0190 2.00000 100 -8.9857 2.00000 101 -8.9618 2.00000 102 -8.8088 2.00000 103 -8.2612 2.00000 104 -8.2521 2.00000 105 -8.0336 2.00000 106 -8.0302 2.00000 107 -7.7888 2.00000 108 -7.7784 2.00000 109 -7.7737 2.00000 110 -7.7482 2.00000 111 -7.6450 2.00000 112 -7.6200 2.00000 113 -7.5293 2.00000 114 -7.5086 2.00000 115 -7.5041 2.00000 116 -7.4848 2.00000 117 -7.4834 2.00000 118 -7.4610 2.00000 119 -7.4281 2.00000 120 -7.3637 2.00000 121 -7.3006 2.00000 122 -7.2559 2.00000 123 -7.2001 2.00000 124 -7.1672 2.00000 125 -7.0859 2.00000 126 -6.9325 2.00000 127 -6.9164 2.00000 128 -6.8921 2.00000 129 -6.7156 2.00000 130 -6.7114 2.00000 131 -6.6672 2.00000 132 -6.6420 2.00000 133 -6.5338 2.00000 134 -6.5244 2.00000 135 -6.5208 2.00000 136 -6.4462 2.00000 137 -6.4007 2.00000 138 -6.3592 2.00000 139 -6.3450 2.00000 140 -6.3226 2.00000 141 -6.2599 2.00000 142 -6.2033 2.00000 143 -6.1869 2.00000 144 -6.1828 2.00000 145 -6.0121 2.00000 146 -5.9875 2.00000 147 -5.8056 2.00000 148 -5.7805 2.00000 149 -5.4896 2.00000 150 -5.4793 2.00000 151 -5.3557 2.00000 152 -5.2858 2.00000 153 -5.2702 2.00000 154 -5.2576 2.00000 155 -4.9266 2.00000 156 -4.9243 2.00000 157 -4.7790 2.00000 158 -4.7346 2.00000 159 -4.6460 2.00000 160 -4.5447 2.00000 161 -4.4823 2.00000 162 -4.4557 2.00000 163 -4.4180 2.00000 164 -4.3175 2.00000 165 -4.2378 2.00000 166 -4.2019 2.00000 167 -4.0892 2.00000 168 -4.0722 2.00000 169 -3.8396 2.00000 170 -3.8253 2.00000 171 -3.6688 2.00000 172 -3.5956 2.00000 173 -3.5892 2.00000 174 -3.5216 2.00000 175 -3.4966 2.00000 176 -3.4924 2.00000 177 -3.4577 2.00000 178 -3.4430 2.00000 179 -3.4215 2.00000 180 -3.3899 2.00000 181 -3.2816 2.00000 182 -3.2199 2.00000 183 -3.2111 2.00000 184 -3.1986 2.00000 185 -3.1799 2.00000 186 -3.1783 2.00000 187 -3.1517 2.00000 188 -3.1388 2.00000 189 -3.1188 2.00000 190 -3.0965 2.00000 191 -3.0928 2.00000 192 -3.0460 2.00000 193 -3.0447 2.00000 194 -2.9414 2.00000 195 -2.9318 2.00000 196 -2.9279 2.00000 197 -2.8919 2.00000 198 -2.8388 2.00000 199 -2.8327 2.00000 200 -2.8171 2.00000 201 -2.7349 2.00000 202 -2.7341 2.00000 203 -2.6905 2.00000 204 -2.6861 2.00000 205 -2.6371 2.00000 206 -2.6296 2.00000 207 -2.5936 2.00000 208 -2.5870 2.00000 209 -2.4391 2.00000 210 -2.4218 2.00000 211 -2.3854 2.00000 212 -2.3538 2.00000 213 -2.3247 2.00000 214 -2.3179 2.00000 215 -2.2338 2.00000 216 -2.2206 2.00000 217 -2.2028 2.00000 218 -2.1905 2.00000 219 -2.0649 2.00000 220 -2.0579 2.00000 221 -1.9598 2.00000 222 -1.9546 2.00000 223 -1.8254 2.00000 224 -1.8164 2.00000 225 -1.7946 2.00000 226 -1.7774 2.00000 227 -1.7267 2.00000 228 -1.7093 2.00000 229 -1.6947 2.00000 230 -1.6509 2.00000 231 -1.6467 2.00000 232 -1.6448 2.00000 233 -1.6382 2.00000 234 -1.6033 2.00000 235 -1.5650 2.00000 236 -1.5468 2.00000 237 -1.5059 2.00000 238 -1.4937 2.00000 239 -1.3943 2.00000 240 -1.3602 2.00000 241 -1.3360 2.00000 242 -1.3293 2.00000 243 -1.2632 2.00000 244 -1.2485 2.00000 245 -1.2068 2.00000 246 -1.1556 2.00000 247 -1.1196 2.00000 248 -1.0969 2.00000 249 -1.0826 2.00000 250 -1.0789 2.00000 251 -1.0695 2.00000 252 -1.0472 2.00000 253 -1.0231 2.00000 254 -0.9999 2.00000 255 -0.9995 2.00000 256 -0.9764 2.00000 257 -0.9679 2.00000 258 -0.9422 2.00000 259 -0.9358 2.00000 260 -0.9024 2.00000 261 -0.8901 2.00000 262 -0.8848 2.00000 263 -0.8724 2.00000 264 -0.8723 2.00000 265 -0.8530 2.00000 266 -0.8327 2.00000 267 -0.8149 2.00000 268 -0.8028 2.00000 269 -0.7949 2.00000 270 -0.7788 2.00000 271 -0.7748 2.00000 272 -0.7619 2.00000 273 -0.7198 2.00000 274 -0.7103 2.00000 275 -0.6469 2.00000 276 -0.5997 2.00000 277 -0.5886 2.00000 278 -0.5457 2.00000 279 -0.4850 2.00000 280 -0.4757 2.00000 281 5.2525 0.00000 282 5.4808 0.00000 283 5.6778 0.00000 284 5.7206 0.00000 285 6.2870 0.00000 286 6.4035 0.00000 287 6.4775 0.00000 288 6.5381 0.00000 289 6.7987 0.00000 290 6.8586 0.00000 291 6.9754 0.00000 292 7.1280 0.00000 293 7.1443 0.00000 294 7.2589 0.00000 295 7.2623 0.00000 296 7.2795 0.00000 297 7.3150 0.00000 298 7.4232 0.00000 299 7.4678 0.00000 300 7.5328 0.00000 301 7.5551 0.00000 302 7.5763 0.00000 303 7.6542 0.00000 304 7.7570 0.00000 305 7.7969 0.00000 306 7.8184 0.00000 307 7.8487 0.00000 308 7.8971 0.00000 309 7.9216 0.00000 310 7.9721 0.00000 311 7.9795 0.00000 312 8.0115 0.00000 313 8.0239 0.00000 314 8.0796 0.00000 315 8.0910 0.00000 316 8.1278 0.00000 317 8.1375 0.00000 318 8.1897 0.00000 319 8.1965 0.00000 320 8.2573 0.00000 321 8.2961 0.00000 322 8.3382 0.00000 323 8.3555 0.00000 324 8.4460 0.00000 325 8.4623 0.00000 326 8.4861 0.00000 327 8.5062 0.00000 328 8.5419 0.00000 329 8.5878 0.00000 330 8.6003 0.00000 331 8.6651 0.00000 332 8.7014 0.00000 333 8.7184 0.00000 334 8.7485 0.00000 335 8.7819 0.00000 336 8.8218 0.00000 337 8.8299 0.00000 338 8.8613 0.00000 339 8.8679 0.00000 340 8.8838 0.00000 341 8.9582 0.00000 342 8.9703 0.00000 343 9.0217 0.00000 344 9.0421 0.00000 345 9.0853 0.00000 346 9.0875 0.00000 347 9.1216 0.00000 348 9.1227 0.00000 349 9.1781 0.00000 350 9.2196 0.00000 351 9.2551 0.00000 352 9.2850 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9861 2.00000 2 -27.9861 2.00000 3 -27.7759 2.00000 4 -27.7759 2.00000 5 -27.6203 2.00000 6 -27.6203 2.00000 7 -27.6133 2.00000 8 -27.6132 2.00000 9 -23.3614 2.00000 10 -23.3546 2.00000 11 -23.2986 2.00000 12 -23.2913 2.00000 13 -23.2189 2.00000 14 -23.2094 2.00000 15 -23.1538 2.00000 16 -23.1505 2.00000 17 -20.4620 2.00000 18 -20.4588 2.00000 19 -20.1352 2.00000 20 -20.1282 2.00000 21 -19.8126 2.00000 22 -19.8010 2.00000 23 -19.7553 2.00000 24 -19.7234 2.00000 25 -19.7120 2.00000 26 -19.6905 2.00000 27 -19.6733 2.00000 28 -19.6492 2.00000 29 -19.6397 2.00000 30 -19.6328 2.00000 31 -19.6207 2.00000 32 -19.6182 2.00000 33 -19.5655 2.00000 34 -19.5645 2.00000 35 -19.4919 2.00000 36 -19.4207 2.00000 37 -19.3506 2.00000 38 -19.2971 2.00000 39 -19.1978 2.00000 40 -19.1817 2.00000 41 -19.1520 2.00000 42 -19.1259 2.00000 43 -19.1066 2.00000 44 -19.1040 2.00000 45 -19.1038 2.00000 46 -19.0970 2.00000 47 -19.0962 2.00000 48 -19.0418 2.00000 49 -19.0378 2.00000 50 -19.0117 2.00000 51 -19.0056 2.00000 52 -18.9857 2.00000 53 -18.9819 2.00000 54 -18.9565 2.00000 55 -18.9329 2.00000 56 -18.9184 2.00000 57 -18.9111 2.00000 58 -18.9049 2.00000 59 -18.9001 2.00000 60 -18.8864 2.00000 61 -18.8506 2.00000 62 -18.8246 2.00000 63 -13.5343 2.00000 64 -13.5336 2.00000 65 -13.0568 2.00000 66 -13.0564 2.00000 67 -12.9614 2.00000 68 -12.9605 2.00000 69 -12.8311 2.00000 70 -12.8279 2.00000 71 -11.5084 2.00000 72 -11.5082 2.00000 73 -11.4887 2.00000 74 -11.4853 2.00000 75 -11.4673 2.00000 76 -11.4673 2.00000 77 -11.3081 2.00000 78 -11.3065 2.00000 79 -11.2812 2.00000 80 -11.2795 2.00000 81 -11.2719 2.00000 82 -11.2712 2.00000 83 -11.2179 2.00000 84 -11.2099 2.00000 85 -11.1704 2.00000 86 -11.1680 2.00000 87 -11.1365 2.00000 88 -11.1332 2.00000 89 -11.1213 2.00000 90 -11.1190 2.00000 91 -11.1167 2.00000 92 -11.1126 2.00000 93 -11.1011 2.00000 94 -11.0996 2.00000 95 -9.3835 2.00000 96 -9.2533 2.00000 97 -9.1565 2.00000 98 -9.1396 2.00000 99 -9.0508 2.00000 100 -8.9972 2.00000 101 -8.9511 2.00000 102 -8.8022 2.00000 103 -8.2623 2.00000 104 -8.2533 2.00000 105 -8.0336 2.00000 106 -8.0279 2.00000 107 -7.7935 2.00000 108 -7.7841 2.00000 109 -7.7691 2.00000 110 -7.7238 2.00000 111 -7.6466 2.00000 112 -7.6372 2.00000 113 -7.5255 2.00000 114 -7.5214 2.00000 115 -7.5116 2.00000 116 -7.5025 2.00000 117 -7.4621 2.00000 118 -7.4574 2.00000 119 -7.4127 2.00000 120 -7.3500 2.00000 121 -7.3134 2.00000 122 -7.2489 2.00000 123 -7.2146 2.00000 124 -7.2062 2.00000 125 -7.0518 2.00000 126 -6.9332 2.00000 127 -6.8811 2.00000 128 -6.8775 2.00000 129 -6.7422 2.00000 130 -6.7298 2.00000 131 -6.7113 2.00000 132 -6.5793 2.00000 133 -6.5709 2.00000 134 -6.5555 2.00000 135 -6.4899 2.00000 136 -6.4409 2.00000 137 -6.4040 2.00000 138 -6.3442 2.00000 139 -6.3361 2.00000 140 -6.3141 2.00000 141 -6.2537 2.00000 142 -6.2348 2.00000 143 -6.2056 2.00000 144 -6.1533 2.00000 145 -6.0304 2.00000 146 -5.9651 2.00000 147 -5.7971 2.00000 148 -5.7941 2.00000 149 -5.4873 2.00000 150 -5.4547 2.00000 151 -5.3564 2.00000 152 -5.3310 2.00000 153 -5.2728 2.00000 154 -5.2281 2.00000 155 -4.9513 2.00000 156 -4.9079 2.00000 157 -4.8008 2.00000 158 -4.6998 2.00000 159 -4.6707 2.00000 160 -4.5053 2.00000 161 -4.4753 2.00000 162 -4.4726 2.00000 163 -4.4335 2.00000 164 -4.3365 2.00000 165 -4.2264 2.00000 166 -4.2060 2.00000 167 -4.0994 2.00000 168 -4.0669 2.00000 169 -3.8339 2.00000 170 -3.8215 2.00000 171 -3.6728 2.00000 172 -3.6357 2.00000 173 -3.5353 2.00000 174 -3.5261 2.00000 175 -3.4849 2.00000 176 -3.4787 2.00000 177 -3.4768 2.00000 178 -3.4509 2.00000 179 -3.4319 2.00000 180 -3.3936 2.00000 181 -3.2414 2.00000 182 -3.2358 2.00000 183 -3.2337 2.00000 184 -3.2007 2.00000 185 -3.1947 2.00000 186 -3.1495 2.00000 187 -3.1288 2.00000 188 -3.1135 2.00000 189 -3.1005 2.00000 190 -3.0957 2.00000 191 -3.0907 2.00000 192 -3.0542 2.00000 193 -3.0381 2.00000 194 -2.9953 2.00000 195 -2.9767 2.00000 196 -2.9243 2.00000 197 -2.8868 2.00000 198 -2.8574 2.00000 199 -2.8108 2.00000 200 -2.7937 2.00000 201 -2.7331 2.00000 202 -2.7119 2.00000 203 -2.7051 2.00000 204 -2.6617 2.00000 205 -2.6536 2.00000 206 -2.6232 2.00000 207 -2.5792 2.00000 208 -2.5626 2.00000 209 -2.4910 2.00000 210 -2.4236 2.00000 211 -2.3906 2.00000 212 -2.3463 2.00000 213 -2.3436 2.00000 214 -2.2926 2.00000 215 -2.2315 2.00000 216 -2.2259 2.00000 217 -2.1997 2.00000 218 -2.1966 2.00000 219 -2.0654 2.00000 220 -2.0611 2.00000 221 -1.9626 2.00000 222 -1.9621 2.00000 223 -1.8436 2.00000 224 -1.8137 2.00000 225 -1.8064 2.00000 226 -1.7738 2.00000 227 -1.7198 2.00000 228 -1.7122 2.00000 229 -1.7063 2.00000 230 -1.6438 2.00000 231 -1.6437 2.00000 232 -1.6371 2.00000 233 -1.6258 2.00000 234 -1.6015 2.00000 235 -1.5595 2.00000 236 -1.5291 2.00000 237 -1.5084 2.00000 238 -1.4928 2.00000 239 -1.4053 2.00000 240 -1.3542 2.00000 241 -1.3532 2.00000 242 -1.3289 2.00000 243 -1.2858 2.00000 244 -1.2858 2.00000 245 -1.1859 2.00000 246 -1.1526 2.00000 247 -1.1144 2.00000 248 -1.1024 2.00000 249 -1.0728 2.00000 250 -1.0662 2.00000 251 -1.0455 2.00000 252 -1.0407 2.00000 253 -1.0114 2.00000 254 -1.0112 2.00000 255 -0.9943 2.00000 256 -0.9851 2.00000 257 -0.9483 2.00000 258 -0.9343 2.00000 259 -0.9267 2.00000 260 -0.9148 2.00000 261 -0.9061 2.00000 262 -0.9041 2.00000 263 -0.8758 2.00000 264 -0.8531 2.00000 265 -0.8421 2.00000 266 -0.8332 2.00000 267 -0.8231 2.00000 268 -0.8205 2.00000 269 -0.8040 2.00000 270 -0.7744 2.00000 271 -0.7734 2.00000 272 -0.7599 2.00000 273 -0.7147 2.00000 274 -0.7110 2.00000 275 -0.6612 2.00000 276 -0.6141 2.00000 277 -0.5818 2.00000 278 -0.5401 2.00000 279 -0.4807 2.00000 280 -0.4703 2.00000 281 5.3423 0.00000 282 5.5054 0.00000 283 5.7532 0.00000 284 5.8680 0.00000 285 5.8878 0.00000 286 6.1693 0.00000 287 6.4707 0.00000 288 6.6569 0.00000 289 6.6774 0.00000 290 6.8461 0.00000 291 7.1185 0.00000 292 7.1193 0.00000 293 7.2587 0.00000 294 7.2624 0.00000 295 7.2730 0.00000 296 7.2864 0.00000 297 7.3764 0.00000 298 7.4446 0.00000 299 7.4615 0.00000 300 7.5157 0.00000 301 7.5850 0.00000 302 7.7158 0.00000 303 7.7367 0.00000 304 7.7811 0.00000 305 7.7826 0.00000 306 7.7873 0.00000 307 7.8469 0.00000 308 7.8631 0.00000 309 7.8970 0.00000 310 7.9838 0.00000 311 7.9904 0.00000 312 8.0638 0.00000 313 8.0645 0.00000 314 8.0916 0.00000 315 8.0943 0.00000 316 8.1421 0.00000 317 8.1835 0.00000 318 8.1861 0.00000 319 8.2022 0.00000 320 8.2416 0.00000 321 8.2559 0.00000 322 8.2625 0.00000 323 8.2841 0.00000 324 8.2850 0.00000 325 8.4565 0.00000 326 8.4814 0.00000 327 8.5087 0.00000 328 8.5876 0.00000 329 8.6160 0.00000 330 8.6478 0.00000 331 8.6605 0.00000 332 8.6789 0.00000 333 8.6815 0.00000 334 8.7324 0.00000 335 8.7489 0.00000 336 8.7489 0.00000 337 8.7636 0.00000 338 8.7674 0.00000 339 8.8419 0.00000 340 8.9077 0.00000 341 8.9500 0.00000 342 8.9956 0.00000 343 9.0426 0.00000 344 9.0910 0.00000 345 9.1209 0.00000 346 9.1271 0.00000 347 9.1728 0.00000 348 9.1792 0.00000 349 9.1853 0.00000 350 9.2424 0.00000 351 9.2433 0.00000 352 9.2693 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.152 -0.000 -0.001 -0.002 -0.000 -0.000 -0.002 0.152 -2.161 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.725 0.000 -0.000 -16.480 0.000 -0.000 -0.001 -0.001 0.000 -16.728 0.001 0.000 -16.483 0.001 -0.002 -0.003 -0.000 0.001 -16.727 -0.000 0.001 -16.482 -0.000 -0.000 -16.480 0.000 -0.000 -16.230 0.000 -0.000 -0.000 -0.001 0.000 -16.483 0.001 0.000 -16.233 0.001 -0.002 -0.003 -0.000 0.001 -16.482 -0.000 0.001 -16.232 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 -0.003 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.012 -0.044 0.000 0.013 0.045 0.000 0.000 0.001 -0.001 0.001 -0.006 0.223 0.000 0.070 0.057 0.000 -0.062 -0.032 0.000 0.000 0.001 0.000 -0.001 0.000 0.000 3.390 0.000 0.000 -1.360 0.000 0.000 0.042 0.008 0.000 0.000 0.000 -0.012 0.070 0.000 3.282 0.027 0.000 -1.287 -0.015 0.000 0.000 0.031 -0.009 -0.008 -0.044 0.057 0.000 0.027 3.281 0.000 -0.015 -1.273 0.000 0.000 -0.025 -0.015 -0.000 0.000 0.000 -1.360 0.000 0.000 1.341 0.000 0.000 -0.032 -0.007 0.000 0.000 0.000 0.013 -0.062 0.000 -1.287 -0.015 0.000 1.301 0.003 0.000 0.000 -0.025 0.012 0.007 0.045 -0.032 0.000 -0.015 -1.273 0.000 0.003 1.276 0.000 0.000 0.019 0.013 0.004 0.000 0.000 0.042 0.000 0.000 -0.032 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.031 -0.025 0.000 -0.025 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.009 -0.015 0.000 0.012 0.013 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.008 -0.000 0.000 0.007 0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2971664 Edisp (eV): -12.37786 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1151.18692 1151.18692 1151.18692 Ewald -5201.58069 -7975.26959 -7792.95323 0.00000 -0.00000 378.43684 Hartree 5858.21414 4018.90959 4198.78321 -0.00002 0.00004 331.57330 E(xc) -2508.76366 -2514.20220 -2513.20492 0.00016 0.00002 0.72513 Local -8886.94142 -4489.69798 -4784.88018 0.00183 -0.00003 -725.00296 n-local -687.17999 -695.03991 -696.08920 -0.01309 -0.00068 -1.76264 augment 154.86195 167.99094 162.60086 -0.00100 0.00008 1.89322 Kinetic 10134.85496 10349.26886 10288.75342 0.06271 0.00525 13.92588 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.10111 -13.59513 -13.82207 -0.00000 0.00000 0.42275 ------------------------------------------------------------------------------------- Total 1.55110 -0.44849 0.37481 0.00000 0.00000 0.21152 in kB 1.65680 -0.47905 0.40035 0.00000 0.00000 0.22593 external pressure = 0.53 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1499.96 direct lattice vectors reciprocal lattice vectors 19.504689129 0.000000000 -0.113876427 0.051296852 -0.061367978 0.004646650 9.752344565 8.147571659 -0.056938213 0.000000000 0.122735956 0.000000000 -0.855442969 0.000000000 9.443692168 0.000618561 0.000000000 0.105946819 length of vectors 19.505021555 12.708044319 9.482357536 0.080118581 0.122735956 0.105948625 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.134E+03 0.253E-05 0.591E+02 0.133E+03 0.285E-11 -.594E+02 0.105E+01 0.000E+00 0.356E+00 -.910E-02 -.283E-06 -.354E-02 0.134E+03 -.253E-05 -.591E+02 -.133E+03 -.287E-11 0.594E+02 -.105E+01 0.000E+00 -.356E+00 0.910E-02 0.283E-06 0.354E-02 -.142E+03 0.223E-05 0.737E+02 0.141E+03 -.118E-10 -.736E+02 0.904E+00 0.000E+00 -.912E-01 -.150E-02 0.220E-06 -.288E-02 0.142E+03 -.223E-05 -.737E+02 -.141E+03 0.115E-10 0.736E+02 -.904E+00 0.000E+00 0.912E-01 0.150E-02 -.220E-06 0.288E-02 -.315E+02 -.770E+02 -.713E+02 0.309E+02 0.764E+02 0.715E+02 0.558E+00 0.636E+00 -.170E+00 -.346E-02 0.469E-03 0.158E-02 0.315E+02 -.770E+02 0.713E+02 -.309E+02 0.764E+02 -.715E+02 -.558E+00 0.636E+00 0.170E+00 0.346E-02 0.470E-03 -.158E-02 0.315E+02 0.770E+02 0.713E+02 -.309E+02 -.764E+02 -.715E+02 -.558E+00 -.636E+00 0.170E+00 0.346E-02 -.469E-03 -.158E-02 -.315E+02 0.770E+02 -.713E+02 0.309E+02 -.764E+02 0.715E+02 0.558E+00 -.636E+00 -.170E+00 -.346E-02 -.470E-03 0.158E-02 -.223E-12 -.864E-13 -.272E-11 0.109E-11 0.266E-12 0.134E-13 -.258E-25 0.000E+00 0.000E+00 0.289E-12 -.844E-12 0.131E-11 0.867E-13 -.419E-13 -.704E-14 -.165E-11 -.338E-13 -.304E-11 0.103E-24 0.000E+00 0.000E+00 0.696E-12 -.582E-12 -.394E-12 -.621E-13 -.303E-13 -.219E-13 -.725E-12 0.359E-12 -.378E-12 0.129E-24 0.000E+00 0.000E+00 -.134E-11 -.620E-12 0.684E-12 -.568E-12 -.266E-12 0.208E-11 -.634E-12 -.250E-12 -.498E-13 -.439E-24 0.000E+00 0.103E-24 -.254E-12 0.736E-12 0.528E-12 0.222E+01 0.137E+01 -.179E+01 -.220E+01 -.118E+01 0.141E+01 -.475E-01 -.175E+00 0.420E+00 -.124E-03 0.114E-02 -.909E-04 -.222E+01 0.137E+01 0.179E+01 0.220E+01 -.118E+01 -.141E+01 0.475E-01 -.175E+00 -.420E+00 0.124E-03 0.114E-02 0.909E-04 -.222E+01 -.137E+01 0.179E+01 0.220E+01 0.118E+01 -.141E+01 0.475E-01 0.175E+00 -.420E+00 0.124E-03 -.114E-02 0.909E-04 0.222E+01 -.137E+01 -.179E+01 -.220E+01 0.118E+01 0.141E+01 -.475E-01 0.175E+00 0.420E+00 -.124E-03 -.114E-02 -.909E-04 -.492E+02 0.140E+01 -.318E+01 0.481E+02 -.306E+01 0.279E+01 0.132E+01 0.176E+01 0.342E+00 -.323E-02 0.360E-02 -.773E-03 0.492E+02 0.140E+01 0.318E+01 -.481E+02 -.306E+01 -.279E+01 -.132E+01 0.176E+01 -.342E+00 0.323E-02 0.360E-02 0.773E-03 0.492E+02 -.140E+01 0.318E+01 -.481E+02 0.306E+01 -.279E+01 -.132E+01 -.176E+01 -.342E+00 0.323E-02 -.360E-02 0.773E-03 -.492E+02 -.140E+01 -.318E+01 0.481E+02 0.306E+01 0.279E+01 0.132E+01 -.176E+01 0.342E+00 -.323E-02 -.360E-02 -.773E-03 0.531E+02 -.599E+00 0.406E+01 -.555E+02 0.208E+01 -.338E+01 0.245E+01 -.158E+01 -.848E+00 0.683E-03 0.206E-02 0.317E-02 -.531E+02 -.599E+00 -.406E+01 0.555E+02 0.208E+01 0.338E+01 -.245E+01 -.158E+01 0.848E+00 -.683E-03 0.206E-02 -.317E-02 -.531E+02 0.599E+00 -.406E+01 0.555E+02 -.208E+01 0.338E+01 -.245E+01 0.158E+01 0.848E+00 -.683E-03 -.206E-02 -.317E-02 0.531E+02 0.599E+00 0.406E+01 -.555E+02 -.208E+01 -.338E+01 0.245E+01 0.158E+01 -.848E+00 0.683E-03 -.206E-02 0.317E-02 -.108E+01 -.448E-06 -.514E+02 0.761E+00 -.522E-11 0.516E+02 0.345E+00 0.271E-19 -.158E+00 0.193E-02 0.229E-06 -.461E-02 0.108E+01 0.448E-06 0.514E+02 -.761E+00 0.544E-11 -.516E+02 -.345E+00 -.271E-19 0.158E+00 -.193E-02 -.229E-06 0.461E-02 0.753E+01 0.326E-06 0.604E+02 -.763E+01 0.245E-11 -.608E+02 0.104E+00 0.000E+00 0.443E+00 -.113E-03 0.157E-06 -.101E-02 -.753E+01 -.326E-06 -.604E+02 0.763E+01 -.282E-11 0.608E+02 -.104E+00 0.000E+00 -.443E+00 0.113E-03 -.157E-06 0.101E-02 0.153E+02 -.791E+02 0.347E+02 -.155E+02 0.793E+02 -.351E+02 0.255E+00 -.155E+00 0.328E+00 0.559E-03 0.989E-04 -.193E-02 -.153E+02 -.791E+02 -.347E+02 0.155E+02 0.793E+02 0.351E+02 -.255E+00 -.155E+00 -.328E+00 -.559E-03 0.989E-04 0.193E-02 -.153E+02 0.791E+02 -.347E+02 0.155E+02 -.793E+02 0.351E+02 -.255E+00 0.155E+00 -.328E+00 -.559E-03 -.989E-04 0.193E-02 0.153E+02 0.791E+02 0.347E+02 -.155E+02 -.793E+02 -.351E+02 0.255E+00 0.155E+00 0.328E+00 0.559E-03 -.989E-04 -.193E-02 0.184E+02 -.201E+03 0.116E+03 -.289E+02 0.235E+03 -.138E+03 0.106E+02 -.341E+02 0.228E+02 0.555E-03 0.387E-02 0.188E-02 -.184E+02 -.201E+03 -.116E+03 0.289E+02 0.235E+03 0.138E+03 -.106E+02 -.341E+02 -.228E+02 -.555E-03 0.387E-02 -.188E-02 -.184E+02 0.201E+03 -.116E+03 0.289E+02 -.235E+03 0.138E+03 -.106E+02 0.341E+02 -.228E+02 -.555E-03 -.387E-02 -.188E-02 0.184E+02 0.201E+03 0.116E+03 -.289E+02 -.235E+03 -.138E+03 0.106E+02 0.341E+02 0.228E+02 0.555E-03 -.387E-02 0.188E-02 0.149E+02 0.211E+03 0.116E+03 -.237E+02 -.246E+03 -.140E+03 0.882E+01 0.353E+02 0.242E+02 -.651E-03 -.170E-02 0.335E-02 -.149E+02 0.211E+03 -.116E+03 0.237E+02 -.246E+03 0.140E+03 -.882E+01 0.353E+02 -.242E+02 0.652E-03 -.170E-02 -.335E-02 -.149E+02 -.211E+03 -.116E+03 0.237E+02 0.246E+03 0.140E+03 -.882E+01 -.353E+02 -.242E+02 0.651E-03 0.170E-02 -.335E-02 0.149E+02 -.211E+03 0.116E+03 -.237E+02 0.246E+03 -.140E+03 0.882E+01 -.353E+02 0.242E+02 -.652E-03 0.170E-02 0.335E-02 0.350E+02 0.279E+02 -.221E+03 -.478E+02 -.319E+02 0.262E+03 0.128E+02 0.398E+01 -.402E+02 -.209E-02 -.845E-03 -.166E-02 -.350E+02 0.279E+02 0.221E+03 0.478E+02 -.319E+02 -.262E+03 -.128E+02 0.398E+01 0.402E+02 0.209E-02 -.845E-03 0.166E-02 -.350E+02 -.279E+02 0.221E+03 0.478E+02 0.319E+02 -.262E+03 -.128E+02 -.398E+01 0.402E+02 0.209E-02 0.845E-03 0.166E-02 0.350E+02 -.279E+02 -.221E+03 -.478E+02 0.319E+02 0.262E+03 0.128E+02 -.398E+01 -.402E+02 -.209E-02 0.845E-03 -.166E-02 -.969E+01 -.202E+03 0.929E+02 0.205E+01 0.238E+03 -.109E+03 0.766E+01 -.354E+02 0.162E+02 -.358E-02 -.252E-02 -.751E-03 0.969E+01 -.202E+03 -.929E+02 -.205E+01 0.238E+03 0.109E+03 -.766E+01 -.354E+02 -.162E+02 0.358E-02 -.252E-02 0.752E-03 0.969E+01 0.202E+03 -.929E+02 -.205E+01 -.238E+03 0.109E+03 -.766E+01 0.354E+02 -.162E+02 0.358E-02 0.252E-02 0.751E-03 -.969E+01 0.202E+03 0.929E+02 0.205E+01 -.238E+03 -.109E+03 0.766E+01 0.354E+02 0.162E+02 -.358E-02 0.252E-02 -.752E-03 0.987E+01 0.199E+03 0.913E+02 -.191E+02 -.232E+03 -.106E+03 0.937E+01 0.332E+02 0.148E+02 -.297E-02 0.582E-03 -.193E-02 -.987E+01 0.199E+03 -.913E+02 0.191E+02 -.232E+03 0.106E+03 -.937E+01 0.332E+02 -.148E+02 0.297E-02 0.582E-03 0.193E-02 -.987E+01 -.199E+03 -.913E+02 0.191E+02 0.232E+03 0.106E+03 -.937E+01 -.332E+02 -.148E+02 0.297E-02 -.582E-03 0.193E-02 0.987E+01 -.199E+03 0.913E+02 -.191E+02 0.232E+03 -.106E+03 0.937E+01 -.332E+02 0.148E+02 -.297E-02 -.582E-03 -.193E-02 0.206E+02 -.335E+02 -.206E+03 -.323E+02 0.388E+02 0.243E+03 0.118E+02 -.545E+01 -.372E+02 -.109E-02 0.777E-02 0.373E-02 -.206E+02 -.335E+02 0.206E+03 0.323E+02 0.388E+02 -.243E+03 -.118E+02 -.545E+01 0.372E+02 0.109E-02 0.777E-02 -.373E-02 -.206E+02 0.335E+02 0.206E+03 0.323E+02 -.388E+02 -.243E+03 -.118E+02 0.545E+01 0.372E+02 0.109E-02 -.777E-02 -.373E-02 0.206E+02 0.335E+02 -.206E+03 -.323E+02 -.388E+02 0.243E+03 0.118E+02 0.545E+01 -.372E+02 -.109E-02 -.777E-02 0.373E-02 -.240E+03 -.488E+02 -.675E+01 0.280E+03 0.555E+02 0.107E+02 -.400E+02 -.668E+01 -.397E+01 -.769E-02 -.293E-03 -.988E-03 0.240E+03 -.488E+02 0.675E+01 -.280E+03 0.555E+02 -.107E+02 0.400E+02 -.668E+01 0.397E+01 0.769E-02 -.293E-03 0.988E-03 0.240E+03 0.488E+02 0.675E+01 -.280E+03 -.555E+02 -.107E+02 0.400E+02 0.668E+01 0.397E+01 0.769E-02 0.293E-03 0.988E-03 -.240E+03 0.488E+02 -.675E+01 0.280E+03 -.555E+02 0.107E+02 -.400E+02 0.668E+01 -.397E+01 -.769E-02 0.293E-03 -.988E-03 -.276E+03 0.181E+02 0.725E+01 0.323E+03 -.199E+02 -.662E+01 -.470E+02 0.178E+01 -.659E+00 -.228E-02 0.575E-02 -.405E-02 0.276E+03 0.181E+02 -.725E+01 -.323E+03 -.199E+02 0.662E+01 0.470E+02 0.178E+01 0.659E+00 0.228E-02 0.575E-02 0.405E-02 0.276E+03 -.181E+02 -.725E+01 -.323E+03 0.199E+02 0.662E+01 0.470E+02 -.178E+01 0.659E+00 0.228E-02 -.575E-02 0.405E-02 -.276E+03 -.181E+02 0.725E+01 0.323E+03 0.199E+02 -.662E+01 -.470E+02 -.178E+01 -.659E+00 -.228E-02 -.575E-02 -.405E-02 -.155E+01 0.168E-04 -.964E+02 -.205E+02 0.357E-11 0.665E+02 0.219E+02 0.000E+00 0.299E+02 0.102E-01 -.109E-06 -.216E-02 0.155E+01 -.168E-04 0.964E+02 0.205E+02 -.364E-11 -.665E+02 -.219E+02 0.000E+00 -.299E+02 -.102E-01 0.109E-06 0.216E-02 0.748E+01 0.368E-05 -.993E+02 -.110E+02 0.664E-11 0.654E+02 0.347E+01 0.000E+00 0.339E+02 0.104E-01 -.382E-06 -.736E-02 -.748E+01 -.368E-05 0.993E+02 0.110E+02 0.960E-13 -.654E+02 -.347E+01 0.000E+00 -.339E+02 -.104E-01 0.382E-06 0.736E-02 0.244E+02 0.568E+02 -.669E+01 -.282E+02 -.228E+02 -.131E+01 0.379E+01 -.341E+02 0.812E+01 -.287E-02 0.483E-02 -.127E-02 -.244E+02 0.568E+02 0.669E+01 0.282E+02 -.228E+02 0.131E+01 -.379E+01 -.341E+02 -.812E+01 0.287E-02 0.483E-02 0.127E-02 -.244E+02 -.568E+02 0.669E+01 0.282E+02 0.228E+02 0.131E+01 -.379E+01 0.341E+02 -.812E+01 0.287E-02 -.483E-02 0.127E-02 0.244E+02 -.568E+02 -.669E+01 -.282E+02 0.228E+02 -.131E+01 0.379E+01 0.341E+02 0.812E+01 -.287E-02 -.483E-02 -.127E-02 0.317E+01 -.931E+02 0.150E+03 -.301E+02 0.784E+02 -.177E+03 0.270E+02 0.147E+02 0.272E+02 0.101E-02 0.344E-02 0.164E-02 -.317E+01 -.931E+02 -.150E+03 0.301E+02 0.784E+02 0.177E+03 -.270E+02 0.147E+02 -.272E+02 -.101E-02 0.344E-02 -.164E-02 -.317E+01 0.931E+02 -.150E+03 0.301E+02 -.784E+02 0.177E+03 -.270E+02 -.147E+02 -.272E+02 -.101E-02 -.344E-02 -.164E-02 0.317E+01 0.931E+02 0.150E+03 -.301E+02 -.784E+02 -.177E+03 0.270E+02 -.147E+02 0.272E+02 0.101E-02 -.344E-02 0.164E-02 -.162E+02 0.575E+02 0.132E+03 -.265E+01 -.289E+02 -.151E+03 0.189E+02 -.284E+02 0.190E+02 0.339E-02 -.142E-02 0.261E-02 0.162E+02 0.575E+02 -.132E+03 0.265E+01 -.289E+02 0.151E+03 -.189E+02 -.284E+02 -.190E+02 -.339E-02 -.142E-02 -.261E-02 0.162E+02 -.575E+02 -.132E+03 0.265E+01 0.289E+02 0.151E+03 -.189E+02 0.284E+02 -.190E+02 -.339E-02 0.142E-02 -.261E-02 -.162E+02 -.575E+02 0.132E+03 -.265E+01 0.289E+02 -.151E+03 0.189E+02 0.284E+02 0.190E+02 0.339E-02 0.142E-02 0.261E-02 -.154E+02 0.317E+02 -.324E+02 0.348E+02 -.869E+01 0.459E+02 -.193E+02 -.230E+02 -.135E+02 -.335E-02 0.526E-03 -.931E-03 0.154E+02 0.317E+02 0.324E+02 -.348E+02 -.869E+01 -.459E+02 0.193E+02 -.230E+02 0.135E+02 0.335E-02 0.525E-03 0.931E-03 0.154E+02 -.317E+02 0.324E+02 -.348E+02 0.869E+01 -.459E+02 0.193E+02 0.230E+02 0.135E+02 0.335E-02 -.526E-03 0.931E-03 -.154E+02 -.317E+02 -.324E+02 0.348E+02 0.869E+01 0.459E+02 -.193E+02 0.230E+02 -.135E+02 -.335E-02 -.525E-03 -.931E-03 0.261E+02 -.244E-05 -.577E+02 -.547E+02 0.472E-11 0.363E+02 0.285E+02 0.000E+00 0.214E+02 -.252E-02 -.148E-06 0.622E-03 -.261E+02 0.244E-05 0.577E+02 0.547E+02 -.328E-11 -.363E+02 -.285E+02 0.000E+00 -.214E+02 0.252E-02 0.148E-06 -.622E-03 -.736E+02 0.752E-05 -.182E+02 0.816E+02 -.121E-12 0.180E+02 -.781E+01 0.000E+00 0.229E+00 -.934E-03 0.496E-08 -.357E-03 0.736E+02 -.752E-05 0.182E+02 -.816E+02 0.133E-12 -.180E+02 0.781E+01 0.000E+00 -.229E+00 0.934E-03 -.496E-08 0.357E-03 0.126E+02 0.160E-05 -.953E+02 -.144E+02 0.559E-12 0.103E+03 0.183E+01 0.000E+00 -.802E+01 -.681E-04 0.480E-08 0.585E-04 -.126E+02 -.160E-05 0.953E+02 0.144E+02 -.585E-12 -.103E+03 -.183E+01 0.000E+00 0.802E+01 0.681E-04 -.480E-08 -.585E-04 -.500E+02 0.251E-06 -.388E+02 0.567E+02 0.112E-11 0.415E+02 -.650E+01 0.000E+00 -.271E+01 -.952E-03 -.191E-07 -.771E-03 0.500E+02 -.251E-06 0.388E+02 -.567E+02 -.153E-12 -.415E+02 0.650E+01 0.000E+00 0.271E+01 0.952E-03 0.191E-07 0.771E-03 0.506E+02 -.105E-06 -.874E+02 -.556E+02 0.131E-11 0.940E+02 0.511E+01 0.424E-21 -.663E+01 -.384E-03 -.444E-07 0.287E-03 -.506E+02 0.105E-06 0.874E+02 0.556E+02 0.292E-13 -.940E+02 -.511E+01 -.424E-21 0.663E+01 0.384E-03 0.444E-07 -.287E-03 -.370E+02 0.309E+02 -.465E+02 0.415E+02 -.332E+02 0.513E+02 -.452E+01 0.225E+01 -.485E+01 0.478E-03 -.310E-03 0.860E-03 0.370E+02 0.309E+02 0.465E+02 -.415E+02 -.332E+02 -.513E+02 0.452E+01 0.225E+01 0.485E+01 -.478E-03 -.310E-03 -.860E-03 0.370E+02 -.309E+02 0.465E+02 -.415E+02 0.332E+02 -.513E+02 0.452E+01 -.225E+01 0.485E+01 -.478E-03 0.310E-03 -.860E-03 -.370E+02 -.309E+02 -.465E+02 0.415E+02 0.332E+02 0.513E+02 -.452E+01 -.225E+01 -.485E+01 0.478E-03 0.310E-03 0.860E-03 0.444E+02 0.661E+02 0.203E+02 -.489E+02 -.721E+02 -.224E+02 0.455E+01 0.603E+01 0.210E+01 -.651E-03 -.866E-04 0.189E-03 -.444E+02 0.661E+02 -.203E+02 0.489E+02 -.721E+02 0.224E+02 -.455E+01 0.603E+01 -.210E+01 0.651E-03 -.866E-04 -.189E-03 -.444E+02 -.661E+02 -.203E+02 0.489E+02 0.721E+02 0.224E+02 -.455E+01 -.603E+01 -.210E+01 0.651E-03 0.866E-04 -.189E-03 0.444E+02 -.661E+02 0.203E+02 -.489E+02 0.721E+02 -.224E+02 0.455E+01 -.603E+01 0.210E+01 -.651E-03 0.866E-04 0.189E-03 -.691E+02 -.231E+02 0.291E+02 0.765E+02 0.236E+02 -.307E+02 -.740E+01 -.449E+00 0.157E+01 -.988E-03 0.181E-03 0.175E-03 0.691E+02 -.231E+02 -.291E+02 -.765E+02 0.236E+02 0.307E+02 0.740E+01 -.449E+00 -.157E+01 0.988E-03 0.181E-03 -.175E-03 0.691E+02 0.231E+02 -.291E+02 -.765E+02 -.236E+02 0.307E+02 0.740E+01 0.449E+00 -.157E+01 0.988E-03 -.181E-03 -.175E-03 -.691E+02 0.231E+02 0.291E+02 0.765E+02 -.236E+02 -.307E+02 -.740E+01 0.449E+00 0.157E+01 -.988E-03 -.181E-03 0.175E-03 0.300E+01 -.477E+02 -.287E+02 -.430E+01 0.521E+02 0.353E+02 0.134E+01 -.441E+01 -.666E+01 0.157E-03 -.231E-03 -.571E-04 -.300E+01 -.477E+02 0.287E+02 0.430E+01 0.521E+02 -.353E+02 -.134E+01 -.441E+01 0.666E+01 -.157E-03 -.231E-03 0.571E-04 -.300E+01 0.477E+02 0.287E+02 0.430E+01 -.521E+02 -.353E+02 -.134E+01 0.441E+01 0.666E+01 -.157E-03 0.231E-03 0.571E-04 0.300E+01 0.477E+02 -.287E+02 -.430E+01 -.521E+02 0.353E+02 0.134E+01 0.441E+01 -.666E+01 0.157E-03 0.231E-03 -.571E-04 -.687E+02 0.394E+02 0.356E+02 0.758E+02 -.427E+02 -.381E+02 -.711E+01 0.318E+01 0.241E+01 -.320E-03 0.391E-03 0.350E-03 0.687E+02 0.394E+02 -.356E+02 -.758E+02 -.427E+02 0.381E+02 0.711E+01 0.318E+01 -.241E+01 0.321E-03 0.392E-03 -.350E-03 0.687E+02 -.394E+02 -.356E+02 -.758E+02 0.427E+02 0.381E+02 0.711E+01 -.318E+01 -.241E+01 0.320E-03 -.391E-03 -.350E-03 -.687E+02 -.394E+02 0.356E+02 0.758E+02 0.427E+02 -.381E+02 -.711E+01 -.318E+01 0.241E+01 -.321E-03 -.392E-03 0.350E-03 0.177E+02 0.486E+02 -.256E+02 -.207E+02 -.535E+02 0.313E+02 0.309E+01 0.484E+01 -.577E+01 0.742E-03 0.671E-03 -.223E-04 -.177E+02 0.486E+02 0.256E+02 0.207E+02 -.535E+02 -.313E+02 -.309E+01 0.484E+01 0.577E+01 -.741E-03 0.671E-03 0.223E-04 -.177E+02 -.486E+02 0.256E+02 0.207E+02 0.535E+02 -.313E+02 -.309E+01 -.484E+01 0.577E+01 -.742E-03 -.671E-03 0.223E-04 0.177E+02 -.486E+02 -.256E+02 -.207E+02 0.535E+02 0.313E+02 0.309E+01 -.484E+01 -.577E+01 0.741E-03 -.671E-03 -.223E-04 -.669E+01 0.802E+02 -.303E+01 0.779E+01 -.878E+02 0.242E+01 -.118E+01 0.769E+01 0.567E+00 -.720E-04 0.383E-03 -.130E-03 0.669E+01 0.802E+02 0.303E+01 -.779E+01 -.878E+02 -.242E+01 0.118E+01 0.769E+01 -.567E+00 0.720E-04 0.383E-03 0.130E-03 0.669E+01 -.802E+02 0.303E+01 -.779E+01 0.878E+02 -.242E+01 0.118E+01 -.769E+01 -.567E+00 0.720E-04 -.383E-03 0.130E-03 -.669E+01 -.802E+02 -.303E+01 0.779E+01 0.878E+02 0.242E+01 -.118E+01 -.769E+01 0.567E+00 -.720E-04 -.383E-03 -.130E-03 0.440E+02 -.860E+01 0.194E+02 -.509E+02 0.102E+02 -.234E+02 0.669E+01 -.160E+01 0.389E+01 -.643E-03 0.528E-03 -.257E-03 -.440E+02 -.860E+01 -.194E+02 0.509E+02 0.102E+02 0.234E+02 -.669E+01 -.160E+01 -.389E+01 0.643E-03 0.528E-03 0.257E-03 -.440E+02 0.860E+01 -.194E+02 0.509E+02 -.102E+02 0.234E+02 -.669E+01 0.160E+01 -.389E+01 0.643E-03 -.528E-03 0.257E-03 0.440E+02 0.860E+01 0.194E+02 -.509E+02 -.102E+02 -.234E+02 0.669E+01 0.160E+01 0.389E+01 -.643E-03 -.528E-03 -.257E-03 -.584E+02 -.182E-05 0.182E+02 0.653E+02 0.968E-12 -.210E+02 -.693E+01 0.000E+00 0.278E+01 -.729E-03 -.121E-07 0.412E-03 0.584E+02 0.182E-05 -.182E+02 -.653E+02 -.642E-12 0.210E+02 0.693E+01 0.000E+00 -.278E+01 0.729E-03 0.121E-07 -.412E-03 0.902E+01 -.117E-06 -.805E+02 -.912E+01 0.794E-12 0.887E+02 0.113E+00 0.000E+00 -.814E+01 -.444E-03 -.210E-07 0.269E-03 -.902E+01 0.117E-06 0.805E+02 0.912E+01 -.777E-12 -.887E+02 -.113E+00 0.000E+00 0.814E+01 0.444E-03 0.210E-07 -.269E-03 ----------------------------------------------------------------------------------------------- -.320E-11 -.167E-09 -.621E-10 0.536E-12 0.633E-12 -.369E-12 0.497E-13 0.888E-15 -.533E-14 0.162E-11 0.261E-11 0.315E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24531 0.00000 3.92097 -0.060811 -0.000000 0.005819 5.40393 0.00000 5.40884 0.060811 -0.000000 -0.005819 2.95703 0.00000 8.75508 -0.009816 -0.000000 -0.010491 15.69222 0.00000 0.57473 0.009816 -0.000000 0.010491 22.57021 5.03945 7.85612 0.012923 -0.002147 -0.015301 15.58373 5.03945 1.35982 -0.012923 -0.002147 0.015301 5.83139 3.10813 1.41676 -0.012923 0.002147 0.015301 12.81786 3.10813 7.91306 0.012923 0.002147 -0.015301 9.32462 0.00000 4.66491 0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.44845 4.07379 4.69338 0.000000 -0.000000 0.000000 14.20080 4.07379 4.63644 0.000000 -0.000000 0.000000 19.29649 4.05771 2.23787 -0.026965 -0.003781 0.035377 18.85744 4.05771 6.97807 0.026965 -0.003781 -0.035377 9.10510 4.08987 7.03501 0.026965 0.003781 -0.035377 9.54415 4.08987 2.29481 -0.026965 0.003781 0.035377 20.96958 5.41500 4.76901 0.162419 0.106511 -0.065021 17.18436 5.41500 4.44693 -0.162419 0.106511 0.065021 7.43201 2.73257 4.50387 -0.162419 -0.106511 0.065021 11.21723 2.73257 4.82595 0.162419 -0.106511 -0.065021 16.72474 2.73692 9.19818 0.093571 -0.101402 -0.167191 21.42920 2.73692 0.01776 -0.093571 -0.101402 0.167191 11.67686 5.41065 0.07470 -0.093571 0.101402 0.167191 6.97239 5.41065 9.25512 0.093571 0.101402 -0.167191 3.84746 0.00000 2.52918 0.021869 -0.000000 0.021408 14.80178 0.00000 6.80064 -0.021869 -0.000000 -0.021408 2.10302 0.00000 5.71289 -0.000782 -0.000000 -0.050805 16.54622 0.00000 3.61692 0.000782 -0.000000 0.050805 22.88770 6.35767 1.20083 0.033222 0.000391 -0.030253 15.26624 6.35767 8.01511 -0.033222 0.000391 0.030253 5.51389 1.78990 8.07205 -0.033222 -0.000391 0.030253 13.13535 1.78990 1.25777 0.033222 -0.000391 -0.030253 20.11281 3.79399 8.54150 -0.021281 0.088002 -0.066772 18.04113 3.79399 0.67444 0.021281 0.088002 0.066772 8.28878 4.35358 0.73138 0.021281 -0.088002 0.066772 10.36046 4.35358 8.59844 -0.021281 -0.088002 -0.066772 20.56151 4.35165 3.83963 -0.011514 -0.047854 -0.014584 17.59243 4.35165 5.37631 0.011514 -0.047854 0.014584 7.84009 3.79592 5.43324 0.011514 0.047854 0.014584 10.80916 3.79592 3.89657 -0.011514 0.047854 -0.014584 20.41039 5.16278 6.11700 -0.061615 0.007046 0.007674 17.74355 5.16278 3.09894 0.061615 0.007046 -0.007674 7.99120 2.98480 3.15588 0.061615 -0.007046 -0.007674 10.65804 2.98480 6.17394 -0.061615 -0.007046 0.007674 20.53079 6.75306 4.26358 -0.030690 -0.054176 0.008458 17.62315 6.75306 4.95236 0.030690 -0.054176 -0.008458 7.87080 1.39451 5.00929 0.030690 0.054176 -0.008458 10.77844 1.39451 4.32052 -0.030690 0.054176 0.008458 20.04949 1.40210 9.01153 0.036596 0.013629 -0.018620 18.10444 1.40210 0.20441 -0.036596 0.013629 0.018620 8.35210 6.74547 0.26135 -0.036596 -0.013629 0.018620 10.29715 6.74547 9.06847 0.036596 -0.013629 -0.018620 20.90437 3.03141 1.39048 0.073237 -0.094762 -0.020010 17.24956 3.03141 7.82546 -0.073237 -0.094762 0.020010 7.49722 5.11616 7.88240 -0.073237 0.094762 0.020010 11.15203 5.11616 1.44741 0.073237 0.094762 -0.020010 22.46239 5.47922 4.87113 -0.179220 -0.018514 -0.034395 15.69155 5.47922 4.34480 0.179220 -0.018514 0.034395 5.93920 2.66835 4.40174 0.179220 0.018514 0.034395 12.71004 2.66835 4.92807 -0.179220 0.018514 -0.034395 3.39238 2.67947 0.14622 0.100284 0.012814 -0.015620 15.25687 2.67947 9.18359 -0.100284 0.012814 0.015620 25.00921 5.46810 9.12666 -0.100284 -0.012814 0.015620 13.14472 5.46810 0.08928 0.100284 -0.012814 -0.015620 0.71788 0.00000 2.22603 -0.110078 -0.000000 -0.102822 17.93137 0.00000 7.10378 0.110078 -0.000000 0.102822 9.69729 0.00000 6.71419 -0.072892 -0.000000 -0.009030 8.95196 0.00000 2.61562 0.072892 -0.000000 0.009030 3.54006 2.85188 6.12052 -0.030664 -0.150898 0.085192 15.10919 2.85188 3.20929 0.030664 -0.150898 -0.085192 24.86153 5.29569 3.15235 0.030664 0.150898 -0.085192 13.29240 5.29569 6.06359 -0.030664 0.150898 0.085192 19.88817 5.87548 1.46615 0.089585 0.018339 0.075988 18.26577 5.87548 7.74979 -0.089585 0.018339 -0.075988 8.51343 2.27209 7.80673 -0.089585 -0.018339 -0.075988 10.13582 2.27209 1.52309 0.089585 -0.018339 0.075988 19.31196 2.19373 6.21501 0.045684 0.144668 -0.064028 18.84198 2.19373 3.00093 -0.045684 0.144668 0.064028 9.08963 5.95384 3.05787 -0.045684 -0.144668 0.064028 9.55961 5.95384 6.27195 0.045684 -0.144668 -0.064028 3.53657 3.00845 3.21171 0.094546 0.015515 0.041451 15.11268 3.00845 6.11811 -0.094546 0.015515 -0.041451 24.86502 5.13912 6.06117 -0.094546 -0.015515 -0.041451 13.28891 5.13912 3.15477 0.094546 -0.015515 0.041451 11.99796 0.00000 7.88639 -0.024570 -0.000000 0.002533 6.65129 0.00000 1.44342 0.024570 -0.000000 -0.002533 1.70700 0.00000 2.21301 0.166710 -0.000000 -0.066724 16.94225 0.00000 7.11681 -0.166710 -0.000000 0.066724 0.50651 0.00000 3.18368 0.059135 -0.000000 -0.065714 18.14273 0.00000 6.14613 -0.059135 -0.000000 0.065714 10.61925 0.00000 7.11929 0.123511 -0.000000 -0.061001 8.03000 0.00000 2.21052 -0.123511 -0.000000 0.061001 9.10480 0.00000 7.48733 0.037664 -0.000000 -0.015874 9.54445 0.00000 1.84248 -0.037664 -0.000000 0.015874 4.18406 2.50312 6.81385 -0.048464 0.015578 -0.068292 14.46519 2.50312 2.51597 0.048464 0.015578 0.068292 24.21753 5.64445 2.45903 0.048464 -0.015578 0.068292 13.93640 5.64445 6.75691 -0.048464 -0.015578 -0.068292 2.97984 2.07906 5.86555 0.104603 0.079188 0.011467 15.66941 2.07906 3.46426 -0.104603 0.079188 -0.011467 25.42175 6.06851 3.40733 -0.104603 -0.079188 -0.011467 12.73219 6.06851 5.80861 0.104603 -0.079188 0.011467 20.86398 5.94414 1.28638 -0.032310 -0.038919 -0.022799 17.28995 5.94414 7.92955 0.032310 -0.038919 0.022799 7.53761 2.20344 7.98649 0.032310 0.038919 0.022799 11.11164 2.20344 1.34332 -0.032310 0.038919 -0.022799 19.75038 6.41384 2.27636 0.043301 -0.019754 -0.030831 18.40356 6.41384 6.93957 -0.043301 -0.019754 0.030831 8.65122 1.73373 6.99651 -0.043301 0.019754 0.030831 9.99803 1.73373 2.33330 0.043301 0.019754 -0.030831 20.16892 1.80405 5.94615 0.010600 -0.020925 -0.046356 17.98501 1.80405 3.26979 -0.010600 -0.020925 0.046356 8.23267 6.34352 3.32673 -0.010600 0.020925 0.046356 10.41658 6.34352 6.00308 0.010600 0.020925 -0.046356 18.96214 1.59576 6.90988 0.008557 -0.021365 -0.034777 19.19179 1.59576 2.30606 -0.008557 -0.021365 0.034777 9.43945 6.55181 2.36300 -0.008557 0.021365 0.034777 9.20980 6.55181 6.96681 0.008557 0.021365 -0.034777 3.67524 2.03390 3.13255 -0.045577 0.031927 -0.032807 14.97401 2.03390 6.19727 0.045577 0.031927 0.032807 24.72635 6.11368 6.14033 0.045577 -0.031927 0.032807 13.42758 6.11368 3.07561 -0.045577 -0.031927 -0.032807 22.20386 3.19169 2.60723 -0.093560 0.004089 -0.069104 15.95007 3.19169 6.60871 0.093560 0.004089 0.069104 6.19773 4.95588 6.66564 0.093560 -0.004089 0.069104 12.45152 4.95588 2.66417 -0.093560 -0.004089 -0.069104 12.93049 0.00000 7.54379 0.005617 -0.000000 0.061451 5.71875 0.00000 1.78603 -0.005617 -0.000000 -0.061451 12.01289 0.00000 8.86743 0.023626 -0.000000 0.010628 6.63636 0.00000 0.46238 -0.023626 -0.000000 -0.010628 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3250475386 eV energy without entropy= -688.3250475386 energy(sigma->0) = -688.32504754 d Force = 0.5710716E-02[ 0.394E-03, 0.110E-01] d Energy = 0.6015908E-02-0.305E-03 d Force =-0.9242999E+00[-0.918E+00,-0.931E+00] d Ewald =-0.9184166E+00-0.588E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9618240E-02 (-0.2461569E+00) number of electron 560.0000011 magnetization augmentation part 35.1694798 magnetization free energy = -0.675956806029E+03 energy without entropy= -0.675956806029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4875584E-02 (-0.5726338E-02) number of electron 560.0000011 magnetization augmentation part 35.1648094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9259 0.9259 free energy = -0.675961681613E+03 energy without entropy= -0.675961681613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3336337E-03 (-0.1099681E-03) number of electron 560.0000011 magnetization augmentation part 35.1639641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5626 1.0041 2.1211 free energy = -0.675961347980E+03 energy without entropy= -0.675961347980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.5816533E-04 (-0.1088551E-03) number of electron 560.0000011 magnetization augmentation part 35.1647761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3751 2.3063 0.9096 0.9096 free energy = -0.675961289814E+03 energy without entropy= -0.675961289814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3378533E-05 (-0.1828812E-04) number of electron 560.0000011 magnetization augmentation part 35.1649191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3422 2.4757 1.0286 1.0286 0.8360 free energy = -0.675961286436E+03 energy without entropy= -0.675961286436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.4352813E-05 (-0.6218173E-05) number of electron 560.0000011 magnetization augmentation part 35.1649191 magnetization free energy = -0.675961282083E+03 energy without entropy= -0.675961282083E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2680 2 -35.2680 3 -35.0396 4 -35.0396 5 -34.8803 6 -34.8803 7 -34.8803 8 -34.8803 9 -39.0182 10 -39.5864 11 -38.8178 12 -38.8178 13 -38.7514 14 -38.7514 15 -38.7514 16 -38.7514 17 -94.9108 18 -94.9108 19 -94.9108 20 -94.9108 21 -94.7665 22 -94.7665 23 -94.7665 24 -94.7665 25 -93.8706 26 -93.8706 27 -93.5132 28 -93.5132 29 -93.2078 30 -93.2078 31 -93.2078 32 -93.2078 33 -74.3173 34 -74.3173 35 -74.3173 36 -74.3173 37 -74.3965 38 -74.3965 39 -74.3965 40 -74.3965 41 -74.4469 42 -74.4469 43 -74.4469 44 -74.4469 45 -74.5455 46 -74.5455 47 -74.5455 48 -74.5455 49 -74.4895 50 -74.4896 51 -74.4895 52 -74.4896 53 -74.4195 54 -74.4195 55 -74.4195 56 -74.4195 57 -74.4805 58 -74.4805 59 -74.4805 60 -74.4805 61 -74.0980 62 -74.0980 63 -74.0980 64 -74.0980 65 -75.7100 66 -75.7100 67 -75.1739 68 -75.1739 69 -75.0991 70 -75.0991 71 -75.0991 72 -75.0991 73 -74.6799 74 -74.6799 75 -74.6799 76 -74.6799 77 -74.9879 78 -74.9879 79 -74.9879 80 -74.9879 81 -74.9403 82 -74.9403 83 -74.9403 84 -74.9403 85 -75.1242 86 -75.1242 87 -38.9218 88 -38.9218 89 -39.4584 90 -39.4584 91 -38.0584 92 -38.0584 93 -39.2911 94 -39.2911 95 -38.1683 96 -38.1684 97 -38.1683 98 -38.1684 99 -38.7155 100 -38.7155 101 -38.7155 102 -38.7155 103 -37.9789 104 -37.9789 105 -37.9789 106 -37.9789 107 -38.5070 108 -38.5070 109 -38.5070 110 -38.5070 111 -38.6668 112 -38.6668 113 -38.6668 114 -38.6668 115 -38.6736 116 -38.6736 117 -38.6736 118 -38.6736 119 -38.5183 120 -38.5183 121 -38.5183 122 -38.5183 123 -38.1937 124 -38.1937 125 -38.1937 126 -38.1937 127 -38.5806 128 -38.5806 129 -38.7642 130 -38.7642 E-fermi : -0.1829 XC(G=0): -8.6225 alpha+bet : -7.8533 Fermi energy: -0.1828768545 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9920 2.00000 2 -27.9920 2.00000 3 -27.7783 2.00000 4 -27.7782 2.00000 5 -27.6168 2.00000 6 -27.6167 2.00000 7 -27.6097 2.00000 8 -27.6097 2.00000 9 -23.3750 2.00000 10 -23.3647 2.00000 11 -23.3085 2.00000 12 -23.3052 2.00000 13 -23.2086 2.00000 14 -23.2015 2.00000 15 -23.1462 2.00000 16 -23.1403 2.00000 17 -20.4518 2.00000 18 -20.4425 2.00000 19 -20.1336 2.00000 20 -20.1179 2.00000 21 -19.8049 2.00000 22 -19.8014 2.00000 23 -19.7555 2.00000 24 -19.7425 2.00000 25 -19.7029 2.00000 26 -19.6934 2.00000 27 -19.6762 2.00000 28 -19.6572 2.00000 29 -19.6422 2.00000 30 -19.6401 2.00000 31 -19.6370 2.00000 32 -19.6076 2.00000 33 -19.5737 2.00000 34 -19.5649 2.00000 35 -19.4814 2.00000 36 -19.4648 2.00000 37 -19.3375 2.00000 38 -19.3356 2.00000 39 -19.2101 2.00000 40 -19.1792 2.00000 41 -19.1474 2.00000 42 -19.1401 2.00000 43 -19.1200 2.00000 44 -19.1040 2.00000 45 -19.1029 2.00000 46 -19.0988 2.00000 47 -19.0880 2.00000 48 -19.0333 2.00000 49 -19.0301 2.00000 50 -19.0215 2.00000 51 -19.0148 2.00000 52 -18.9961 2.00000 53 -18.9843 2.00000 54 -18.9640 2.00000 55 -18.9343 2.00000 56 -18.9170 2.00000 57 -18.9074 2.00000 58 -18.9062 2.00000 59 -18.9015 2.00000 60 -18.8814 2.00000 61 -18.8440 2.00000 62 -18.8234 2.00000 63 -13.5352 2.00000 64 -13.5341 2.00000 65 -13.0647 2.00000 66 -13.0644 2.00000 67 -12.9592 2.00000 68 -12.9570 2.00000 69 -12.8280 2.00000 70 -12.8270 2.00000 71 -11.5128 2.00000 72 -11.5128 2.00000 73 -11.4938 2.00000 74 -11.4914 2.00000 75 -11.4677 2.00000 76 -11.4676 2.00000 77 -11.3147 2.00000 78 -11.3130 2.00000 79 -11.2830 2.00000 80 -11.2794 2.00000 81 -11.2738 2.00000 82 -11.2719 2.00000 83 -11.2124 2.00000 84 -11.2064 2.00000 85 -11.1678 2.00000 86 -11.1634 2.00000 87 -11.1326 2.00000 88 -11.1307 2.00000 89 -11.1168 2.00000 90 -11.1151 2.00000 91 -11.1139 2.00000 92 -11.1100 2.00000 93 -11.0979 2.00000 94 -11.0977 2.00000 95 -9.4805 2.00000 96 -9.2914 2.00000 97 -9.2413 2.00000 98 -9.1683 2.00000 99 -9.0521 2.00000 100 -8.8691 2.00000 101 -8.8456 2.00000 102 -8.7156 2.00000 103 -8.2535 2.00000 104 -8.2307 2.00000 105 -8.0372 2.00000 106 -8.0126 2.00000 107 -7.7821 2.00000 108 -7.7819 2.00000 109 -7.7699 2.00000 110 -7.7098 2.00000 111 -7.6363 2.00000 112 -7.6197 2.00000 113 -7.5475 2.00000 114 -7.5279 2.00000 115 -7.5114 2.00000 116 -7.4908 2.00000 117 -7.4743 2.00000 118 -7.4434 2.00000 119 -7.3931 2.00000 120 -7.3813 2.00000 121 -7.2904 2.00000 122 -7.2856 2.00000 123 -7.2109 2.00000 124 -7.0968 2.00000 125 -7.0195 2.00000 126 -7.0192 2.00000 127 -6.9685 2.00000 128 -6.9104 2.00000 129 -6.8169 2.00000 130 -6.7425 2.00000 131 -6.6140 2.00000 132 -6.6024 2.00000 133 -6.5965 2.00000 134 -6.5773 2.00000 135 -6.5572 2.00000 136 -6.4712 2.00000 137 -6.4329 2.00000 138 -6.3512 2.00000 139 -6.3029 2.00000 140 -6.2569 2.00000 141 -6.2400 2.00000 142 -6.2163 2.00000 143 -6.1434 2.00000 144 -6.1332 2.00000 145 -6.0206 2.00000 146 -6.0006 2.00000 147 -5.8243 2.00000 148 -5.7751 2.00000 149 -5.4949 2.00000 150 -5.4812 2.00000 151 -5.3536 2.00000 152 -5.3021 2.00000 153 -5.3013 2.00000 154 -5.2633 2.00000 155 -4.9424 2.00000 156 -4.8755 2.00000 157 -4.8616 2.00000 158 -4.6812 2.00000 159 -4.6197 2.00000 160 -4.5792 2.00000 161 -4.5451 2.00000 162 -4.4377 2.00000 163 -4.4308 2.00000 164 -4.2750 2.00000 165 -4.2660 2.00000 166 -4.2322 2.00000 167 -4.0812 2.00000 168 -4.0650 2.00000 169 -3.8719 2.00000 170 -3.7271 2.00000 171 -3.6448 2.00000 172 -3.6291 2.00000 173 -3.5296 2.00000 174 -3.5221 2.00000 175 -3.5118 2.00000 176 -3.4943 2.00000 177 -3.4741 2.00000 178 -3.4182 2.00000 179 -3.4148 2.00000 180 -3.4057 2.00000 181 -3.3760 2.00000 182 -3.3273 2.00000 183 -3.2736 2.00000 184 -3.2635 2.00000 185 -3.2502 2.00000 186 -3.2203 2.00000 187 -3.1774 2.00000 188 -3.1302 2.00000 189 -3.1132 2.00000 190 -3.0702 2.00000 191 -3.0244 2.00000 192 -3.0212 2.00000 193 -3.0101 2.00000 194 -3.0085 2.00000 195 -2.9685 2.00000 196 -2.9205 2.00000 197 -2.8921 2.00000 198 -2.8419 2.00000 199 -2.8203 2.00000 200 -2.7971 2.00000 201 -2.7729 2.00000 202 -2.6880 2.00000 203 -2.6371 2.00000 204 -2.6313 2.00000 205 -2.6123 2.00000 206 -2.5784 2.00000 207 -2.5738 2.00000 208 -2.5064 2.00000 209 -2.4682 2.00000 210 -2.4258 2.00000 211 -2.3852 2.00000 212 -2.3207 2.00000 213 -2.3203 2.00000 214 -2.2964 2.00000 215 -2.2821 2.00000 216 -2.2711 2.00000 217 -2.2409 2.00000 218 -2.1787 2.00000 219 -2.0569 2.00000 220 -2.0445 2.00000 221 -2.0317 2.00000 222 -1.9686 2.00000 223 -1.8714 2.00000 224 -1.8255 2.00000 225 -1.7944 2.00000 226 -1.7818 2.00000 227 -1.7499 2.00000 228 -1.7423 2.00000 229 -1.6898 2.00000 230 -1.6747 2.00000 231 -1.6487 2.00000 232 -1.6261 2.00000 233 -1.5963 2.00000 234 -1.5860 2.00000 235 -1.5842 2.00000 236 -1.5047 2.00000 237 -1.5008 2.00000 238 -1.4253 2.00000 239 -1.3965 2.00000 240 -1.3635 2.00000 241 -1.3628 2.00000 242 -1.3358 2.00000 243 -1.2593 2.00000 244 -1.2517 2.00000 245 -1.1962 2.00000 246 -1.1511 2.00000 247 -1.1428 2.00000 248 -1.1338 2.00000 249 -1.0937 2.00000 250 -1.0853 2.00000 251 -1.0414 2.00000 252 -1.0206 2.00000 253 -1.0165 2.00000 254 -1.0149 2.00000 255 -0.9996 2.00000 256 -0.9661 2.00000 257 -0.9466 2.00000 258 -0.9443 2.00000 259 -0.9256 2.00000 260 -0.9164 2.00000 261 -0.9083 2.00000 262 -0.8910 2.00000 263 -0.8857 2.00000 264 -0.8597 2.00000 265 -0.8438 2.00000 266 -0.8372 2.00000 267 -0.7985 2.00000 268 -0.7866 2.00000 269 -0.7694 2.00000 270 -0.7666 2.00000 271 -0.7493 2.00000 272 -0.7483 2.00000 273 -0.7062 2.00000 274 -0.6983 2.00000 275 -0.6274 2.00000 276 -0.5937 2.00000 277 -0.5933 2.00000 278 -0.5896 2.00000 279 -0.4850 2.00000 280 -0.4641 2.00000 281 4.5562 0.00000 282 5.5742 0.00000 283 5.8099 0.00000 284 6.2162 0.00000 285 6.3544 0.00000 286 6.4978 0.00000 287 6.5396 0.00000 288 6.6352 0.00000 289 6.6848 0.00000 290 6.7545 0.00000 291 7.0108 0.00000 292 7.0217 0.00000 293 7.0409 0.00000 294 7.1507 0.00000 295 7.2444 0.00000 296 7.2881 0.00000 297 7.3705 0.00000 298 7.3994 0.00000 299 7.4775 0.00000 300 7.5622 0.00000 301 7.6413 0.00000 302 7.6909 0.00000 303 7.6979 0.00000 304 7.7445 0.00000 305 7.7542 0.00000 306 7.8191 0.00000 307 7.8751 0.00000 308 7.9068 0.00000 309 7.9256 0.00000 310 7.9503 0.00000 311 7.9838 0.00000 312 8.0502 0.00000 313 8.0672 0.00000 314 8.0798 0.00000 315 8.1711 0.00000 316 8.1770 0.00000 317 8.1952 0.00000 318 8.1973 0.00000 319 8.1997 0.00000 320 8.2112 0.00000 321 8.2448 0.00000 322 8.2638 0.00000 323 8.3845 0.00000 324 8.4112 0.00000 325 8.4158 0.00000 326 8.4640 0.00000 327 8.4668 0.00000 328 8.4841 0.00000 329 8.5078 0.00000 330 8.6389 0.00000 331 8.7069 0.00000 332 8.7136 0.00000 333 8.7209 0.00000 334 8.7268 0.00000 335 8.7609 0.00000 336 8.8021 0.00000 337 8.8218 0.00000 338 8.8303 0.00000 339 8.8312 0.00000 340 8.8803 0.00000 341 8.9109 0.00000 342 8.9623 0.00000 343 8.9752 0.00000 344 9.0022 0.00000 345 9.0501 0.00000 346 9.0702 0.00000 347 9.0707 0.00000 348 9.0739 0.00000 349 9.1171 0.00000 350 9.1623 0.00000 351 9.1864 0.00000 352 9.2099 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9920 2.00000 2 -27.9920 2.00000 3 -27.7782 2.00000 4 -27.7782 2.00000 5 -27.6167 2.00000 6 -27.6167 2.00000 7 -27.6097 2.00000 8 -27.6097 2.00000 9 -23.3741 2.00000 10 -23.3656 2.00000 11 -23.3094 2.00000 12 -23.3043 2.00000 13 -23.2091 2.00000 14 -23.2009 2.00000 15 -23.1455 2.00000 16 -23.1410 2.00000 17 -20.4517 2.00000 18 -20.4425 2.00000 19 -20.1336 2.00000 20 -20.1180 2.00000 21 -19.8035 2.00000 22 -19.8030 2.00000 23 -19.7526 2.00000 24 -19.7456 2.00000 25 -19.7011 2.00000 26 -19.6978 2.00000 27 -19.6689 2.00000 28 -19.6522 2.00000 29 -19.6449 2.00000 30 -19.6440 2.00000 31 -19.6338 2.00000 32 -19.6205 2.00000 33 -19.5675 2.00000 34 -19.5645 2.00000 35 -19.4799 2.00000 36 -19.4654 2.00000 37 -19.3390 2.00000 38 -19.3335 2.00000 39 -19.2088 2.00000 40 -19.1851 2.00000 41 -19.1518 2.00000 42 -19.1346 2.00000 43 -19.1166 2.00000 44 -19.1087 2.00000 45 -19.1020 2.00000 46 -19.1012 2.00000 47 -19.0786 2.00000 48 -19.0477 2.00000 49 -19.0253 2.00000 50 -19.0211 2.00000 51 -19.0060 2.00000 52 -18.9989 2.00000 53 -18.9806 2.00000 54 -18.9682 2.00000 55 -18.9349 2.00000 56 -18.9191 2.00000 57 -18.9060 2.00000 58 -18.9042 2.00000 59 -18.9024 2.00000 60 -18.8817 2.00000 61 -18.8446 2.00000 62 -18.8232 2.00000 63 -13.5347 2.00000 64 -13.5346 2.00000 65 -13.0650 2.00000 66 -13.0640 2.00000 67 -12.9585 2.00000 68 -12.9576 2.00000 69 -12.8279 2.00000 70 -12.8270 2.00000 71 -11.5132 2.00000 72 -11.5127 2.00000 73 -11.4930 2.00000 74 -11.4921 2.00000 75 -11.4677 2.00000 76 -11.4676 2.00000 77 -11.3139 2.00000 78 -11.3138 2.00000 79 -11.2824 2.00000 80 -11.2816 2.00000 81 -11.2728 2.00000 82 -11.2722 2.00000 83 -11.2096 2.00000 84 -11.2094 2.00000 85 -11.1655 2.00000 86 -11.1654 2.00000 87 -11.1317 2.00000 88 -11.1316 2.00000 89 -11.1168 2.00000 90 -11.1161 2.00000 91 -11.1117 2.00000 92 -11.1114 2.00000 93 -11.0978 2.00000 94 -11.0978 2.00000 95 -9.4391 2.00000 96 -9.3861 2.00000 97 -9.2027 2.00000 98 -9.1330 2.00000 99 -9.0269 2.00000 100 -8.9471 2.00000 101 -8.7967 2.00000 102 -8.7373 2.00000 103 -8.2535 2.00000 104 -8.2317 2.00000 105 -8.0355 2.00000 106 -8.0102 2.00000 107 -7.7808 2.00000 108 -7.7798 2.00000 109 -7.7683 2.00000 110 -7.7153 2.00000 111 -7.6300 2.00000 112 -7.6258 2.00000 113 -7.5279 2.00000 114 -7.5179 2.00000 115 -7.5016 2.00000 116 -7.4908 2.00000 117 -7.4692 2.00000 118 -7.4662 2.00000 119 -7.3984 2.00000 120 -7.3774 2.00000 121 -7.2956 2.00000 122 -7.2296 2.00000 123 -7.2241 2.00000 124 -7.1353 2.00000 125 -7.0947 2.00000 126 -7.0142 2.00000 127 -6.9840 2.00000 128 -6.9194 2.00000 129 -6.7172 2.00000 130 -6.7015 2.00000 131 -6.6831 2.00000 132 -6.6328 2.00000 133 -6.5750 2.00000 134 -6.5650 2.00000 135 -6.5023 2.00000 136 -6.4837 2.00000 137 -6.4379 2.00000 138 -6.4086 2.00000 139 -6.2772 2.00000 140 -6.2652 2.00000 141 -6.2372 2.00000 142 -6.2232 2.00000 143 -6.1359 2.00000 144 -6.1349 2.00000 145 -6.0256 2.00000 146 -5.9918 2.00000 147 -5.8160 2.00000 148 -5.7852 2.00000 149 -5.4843 2.00000 150 -5.4806 2.00000 151 -5.3535 2.00000 152 -5.3148 2.00000 153 -5.3037 2.00000 154 -5.2665 2.00000 155 -4.9076 2.00000 156 -4.8986 2.00000 157 -4.8035 2.00000 158 -4.7500 2.00000 159 -4.6360 2.00000 160 -4.5485 2.00000 161 -4.5180 2.00000 162 -4.4599 2.00000 163 -4.4360 2.00000 164 -4.2860 2.00000 165 -4.2533 2.00000 166 -4.2453 2.00000 167 -4.0868 2.00000 168 -4.0580 2.00000 169 -3.8803 2.00000 170 -3.7309 2.00000 171 -3.6263 2.00000 172 -3.6136 2.00000 173 -3.5683 2.00000 174 -3.5285 2.00000 175 -3.5005 2.00000 176 -3.4932 2.00000 177 -3.4551 2.00000 178 -3.4488 2.00000 179 -3.4329 2.00000 180 -3.4241 2.00000 181 -3.3467 2.00000 182 -3.3384 2.00000 183 -3.2802 2.00000 184 -3.2366 2.00000 185 -3.2067 2.00000 186 -3.1950 2.00000 187 -3.1656 2.00000 188 -3.1499 2.00000 189 -3.1197 2.00000 190 -3.1020 2.00000 191 -3.0469 2.00000 192 -3.0254 2.00000 193 -3.0079 2.00000 194 -2.9592 2.00000 195 -2.9581 2.00000 196 -2.9283 2.00000 197 -2.9155 2.00000 198 -2.9068 2.00000 199 -2.8275 2.00000 200 -2.7923 2.00000 201 -2.7056 2.00000 202 -2.6889 2.00000 203 -2.6359 2.00000 204 -2.6278 2.00000 205 -2.6112 2.00000 206 -2.6063 2.00000 207 -2.5259 2.00000 208 -2.5088 2.00000 209 -2.4702 2.00000 210 -2.4295 2.00000 211 -2.3562 2.00000 212 -2.3520 2.00000 213 -2.3161 2.00000 214 -2.2910 2.00000 215 -2.2692 2.00000 216 -2.2578 2.00000 217 -2.2522 2.00000 218 -2.2095 2.00000 219 -2.0635 2.00000 220 -2.0380 2.00000 221 -2.0162 2.00000 222 -2.0061 2.00000 223 -1.8517 2.00000 224 -1.8097 2.00000 225 -1.8070 2.00000 226 -1.7615 2.00000 227 -1.7611 2.00000 228 -1.7031 2.00000 229 -1.6977 2.00000 230 -1.6809 2.00000 231 -1.6559 2.00000 232 -1.6518 2.00000 233 -1.6076 2.00000 234 -1.5863 2.00000 235 -1.5439 2.00000 236 -1.5367 2.00000 237 -1.5017 2.00000 238 -1.4296 2.00000 239 -1.4017 2.00000 240 -1.3732 2.00000 241 -1.3387 2.00000 242 -1.3330 2.00000 243 -1.2700 2.00000 244 -1.2588 2.00000 245 -1.2236 2.00000 246 -1.1540 2.00000 247 -1.1333 2.00000 248 -1.1082 2.00000 249 -1.0890 2.00000 250 -1.0634 2.00000 251 -1.0612 2.00000 252 -1.0378 2.00000 253 -1.0189 2.00000 254 -1.0119 2.00000 255 -0.9882 2.00000 256 -0.9739 2.00000 257 -0.9609 2.00000 258 -0.9368 2.00000 259 -0.9154 2.00000 260 -0.9082 2.00000 261 -0.9019 2.00000 262 -0.8986 2.00000 263 -0.8778 2.00000 264 -0.8553 2.00000 265 -0.8230 2.00000 266 -0.8176 2.00000 267 -0.8164 2.00000 268 -0.7989 2.00000 269 -0.7908 2.00000 270 -0.7690 2.00000 271 -0.7448 2.00000 272 -0.7362 2.00000 273 -0.7224 2.00000 274 -0.7096 2.00000 275 -0.6492 2.00000 276 -0.6005 2.00000 277 -0.5890 2.00000 278 -0.5539 2.00000 279 -0.4891 2.00000 280 -0.4743 2.00000 281 4.8824 0.00000 282 5.0591 0.00000 283 5.9313 0.00000 284 6.0999 0.00000 285 6.3771 0.00000 286 6.4238 0.00000 287 6.5195 0.00000 288 6.6488 0.00000 289 6.7367 0.00000 290 6.9194 0.00000 291 6.9623 0.00000 292 7.0909 0.00000 293 7.1893 0.00000 294 7.2060 0.00000 295 7.2879 0.00000 296 7.3274 0.00000 297 7.3554 0.00000 298 7.4557 0.00000 299 7.4930 0.00000 300 7.5297 0.00000 301 7.5811 0.00000 302 7.6285 0.00000 303 7.6871 0.00000 304 7.6976 0.00000 305 7.7373 0.00000 306 7.7777 0.00000 307 7.8445 0.00000 308 7.9047 0.00000 309 7.9410 0.00000 310 7.9612 0.00000 311 7.9748 0.00000 312 8.0186 0.00000 313 8.0532 0.00000 314 8.0902 0.00000 315 8.1165 0.00000 316 8.1485 0.00000 317 8.1559 0.00000 318 8.1967 0.00000 319 8.2028 0.00000 320 8.2407 0.00000 321 8.2733 0.00000 322 8.2866 0.00000 323 8.4116 0.00000 324 8.4213 0.00000 325 8.4680 0.00000 326 8.4697 0.00000 327 8.4935 0.00000 328 8.5023 0.00000 329 8.5437 0.00000 330 8.5627 0.00000 331 8.5910 0.00000 332 8.6508 0.00000 333 8.7076 0.00000 334 8.7369 0.00000 335 8.7375 0.00000 336 8.7955 0.00000 337 8.7984 0.00000 338 8.8293 0.00000 339 8.8674 0.00000 340 8.8791 0.00000 341 8.9227 0.00000 342 8.9489 0.00000 343 8.9555 0.00000 344 9.0004 0.00000 345 9.0576 0.00000 346 9.0907 0.00000 347 9.1095 0.00000 348 9.1386 0.00000 349 9.1599 0.00000 350 9.1776 0.00000 351 9.1842 0.00000 352 9.2006 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9920 2.00000 2 -27.9920 2.00000 3 -27.7782 2.00000 4 -27.7782 2.00000 5 -27.6168 2.00000 6 -27.6167 2.00000 7 -27.6097 2.00000 8 -27.6097 2.00000 9 -23.3732 2.00000 10 -23.3665 2.00000 11 -23.3105 2.00000 12 -23.3033 2.00000 13 -23.2098 2.00000 14 -23.2003 2.00000 15 -23.1450 2.00000 16 -23.1416 2.00000 17 -20.4517 2.00000 18 -20.4426 2.00000 19 -20.1335 2.00000 20 -20.1179 2.00000 21 -19.8035 2.00000 22 -19.8033 2.00000 23 -19.7491 2.00000 24 -19.7488 2.00000 25 -19.7050 2.00000 26 -19.6970 2.00000 27 -19.6660 2.00000 28 -19.6539 2.00000 29 -19.6471 2.00000 30 -19.6346 2.00000 31 -19.6346 2.00000 32 -19.6265 2.00000 33 -19.5709 2.00000 34 -19.5595 2.00000 35 -19.4803 2.00000 36 -19.4660 2.00000 37 -19.3399 2.00000 38 -19.3323 2.00000 39 -19.2067 2.00000 40 -19.1893 2.00000 41 -19.1578 2.00000 42 -19.1276 2.00000 43 -19.1169 2.00000 44 -19.1056 2.00000 45 -19.1023 2.00000 46 -19.1012 2.00000 47 -19.0799 2.00000 48 -19.0515 2.00000 49 -19.0271 2.00000 50 -19.0119 2.00000 51 -19.0091 2.00000 52 -18.9934 2.00000 53 -18.9892 2.00000 54 -18.9680 2.00000 55 -18.9317 2.00000 56 -18.9193 2.00000 57 -18.9069 2.00000 58 -18.9037 2.00000 59 -18.9028 2.00000 60 -18.8824 2.00000 61 -18.8452 2.00000 62 -18.8229 2.00000 63 -13.5351 2.00000 64 -13.5342 2.00000 65 -13.0653 2.00000 66 -13.0637 2.00000 67 -12.9583 2.00000 68 -12.9578 2.00000 69 -12.8287 2.00000 70 -12.8260 2.00000 71 -11.5135 2.00000 72 -11.5125 2.00000 73 -11.4928 2.00000 74 -11.4923 2.00000 75 -11.4678 2.00000 76 -11.4676 2.00000 77 -11.3146 2.00000 78 -11.3131 2.00000 79 -11.2821 2.00000 80 -11.2809 2.00000 81 -11.2733 2.00000 82 -11.2731 2.00000 83 -11.2127 2.00000 84 -11.2057 2.00000 85 -11.1673 2.00000 86 -11.1649 2.00000 87 -11.1329 2.00000 88 -11.1302 2.00000 89 -11.1165 2.00000 90 -11.1157 2.00000 91 -11.1144 2.00000 92 -11.1093 2.00000 93 -11.0980 2.00000 94 -11.0978 2.00000 95 -9.4831 2.00000 96 -9.2766 2.00000 97 -9.2184 2.00000 98 -9.1334 2.00000 99 -9.0857 2.00000 100 -8.9212 2.00000 101 -8.8990 2.00000 102 -8.6416 2.00000 103 -8.2533 2.00000 104 -8.2360 2.00000 105 -8.0382 2.00000 106 -8.0094 2.00000 107 -7.7846 2.00000 108 -7.7710 2.00000 109 -7.7682 2.00000 110 -7.7266 2.00000 111 -7.6559 2.00000 112 -7.5634 2.00000 113 -7.5251 2.00000 114 -7.5239 2.00000 115 -7.5130 2.00000 116 -7.4940 2.00000 117 -7.4833 2.00000 118 -7.4663 2.00000 119 -7.3809 2.00000 120 -7.3797 2.00000 121 -7.2995 2.00000 122 -7.2679 2.00000 123 -7.2476 2.00000 124 -7.1051 2.00000 125 -7.0821 2.00000 126 -6.9947 2.00000 127 -6.9940 2.00000 128 -6.8707 2.00000 129 -6.8155 2.00000 130 -6.7572 2.00000 131 -6.6041 2.00000 132 -6.5888 2.00000 133 -6.5846 2.00000 134 -6.5247 2.00000 135 -6.5153 2.00000 136 -6.4911 2.00000 137 -6.4497 2.00000 138 -6.4405 2.00000 139 -6.2886 2.00000 140 -6.2477 2.00000 141 -6.2360 2.00000 142 -6.2127 2.00000 143 -6.1488 2.00000 144 -6.1283 2.00000 145 -6.0361 2.00000 146 -5.9780 2.00000 147 -5.8084 2.00000 148 -5.7960 2.00000 149 -5.4800 2.00000 150 -5.4713 2.00000 151 -5.3697 2.00000 152 -5.3559 2.00000 153 -5.2663 2.00000 154 -5.2551 2.00000 155 -4.9281 2.00000 156 -4.8788 2.00000 157 -4.7911 2.00000 158 -4.7100 2.00000 159 -4.7033 2.00000 160 -4.5281 2.00000 161 -4.5105 2.00000 162 -4.5052 2.00000 163 -4.3970 2.00000 164 -4.3010 2.00000 165 -4.2681 2.00000 166 -4.2444 2.00000 167 -4.0703 2.00000 168 -4.0610 2.00000 169 -3.8847 2.00000 170 -3.7089 2.00000 171 -3.6477 2.00000 172 -3.6248 2.00000 173 -3.5558 2.00000 174 -3.5436 2.00000 175 -3.5180 2.00000 176 -3.4803 2.00000 177 -3.4523 2.00000 178 -3.4446 2.00000 179 -3.4401 2.00000 180 -3.4126 2.00000 181 -3.3567 2.00000 182 -3.3284 2.00000 183 -3.2727 2.00000 184 -3.2630 2.00000 185 -3.2420 2.00000 186 -3.1910 2.00000 187 -3.1555 2.00000 188 -3.1341 2.00000 189 -3.1132 2.00000 190 -3.0874 2.00000 191 -3.0199 2.00000 192 -3.0168 2.00000 193 -3.0166 2.00000 194 -2.9695 2.00000 195 -2.9510 2.00000 196 -2.9452 2.00000 197 -2.9026 2.00000 198 -2.9009 2.00000 199 -2.8103 2.00000 200 -2.7826 2.00000 201 -2.6991 2.00000 202 -2.6498 2.00000 203 -2.6404 2.00000 204 -2.6296 2.00000 205 -2.6201 2.00000 206 -2.6058 2.00000 207 -2.6006 2.00000 208 -2.4831 2.00000 209 -2.4649 2.00000 210 -2.4328 2.00000 211 -2.3921 2.00000 212 -2.3309 2.00000 213 -2.3142 2.00000 214 -2.2888 2.00000 215 -2.2683 2.00000 216 -2.2444 2.00000 217 -2.2310 2.00000 218 -2.2280 2.00000 219 -2.0636 2.00000 220 -2.0611 2.00000 221 -2.0343 2.00000 222 -1.9497 2.00000 223 -1.8802 2.00000 224 -1.8402 2.00000 225 -1.8165 2.00000 226 -1.7562 2.00000 227 -1.7469 2.00000 228 -1.7370 2.00000 229 -1.6909 2.00000 230 -1.6802 2.00000 231 -1.6417 2.00000 232 -1.6279 2.00000 233 -1.5953 2.00000 234 -1.5808 2.00000 235 -1.5455 2.00000 236 -1.5346 2.00000 237 -1.5128 2.00000 238 -1.4165 2.00000 239 -1.4158 2.00000 240 -1.3584 2.00000 241 -1.3411 2.00000 242 -1.3383 2.00000 243 -1.3154 2.00000 244 -1.2566 2.00000 245 -1.2416 2.00000 246 -1.1538 2.00000 247 -1.1229 2.00000 248 -1.0914 2.00000 249 -1.0780 2.00000 250 -1.0778 2.00000 251 -1.0367 2.00000 252 -1.0315 2.00000 253 -1.0196 2.00000 254 -1.0076 2.00000 255 -0.9797 2.00000 256 -0.9674 2.00000 257 -0.9565 2.00000 258 -0.9332 2.00000 259 -0.9258 2.00000 260 -0.9128 2.00000 261 -0.9027 2.00000 262 -0.8932 2.00000 263 -0.8774 2.00000 264 -0.8504 2.00000 265 -0.8373 2.00000 266 -0.8350 2.00000 267 -0.8178 2.00000 268 -0.8148 2.00000 269 -0.7956 2.00000 270 -0.7606 2.00000 271 -0.7370 2.00000 272 -0.7367 2.00000 273 -0.7182 2.00000 274 -0.7123 2.00000 275 -0.6543 2.00000 276 -0.6146 2.00000 277 -0.5870 2.00000 278 -0.5525 2.00000 279 -0.4765 2.00000 280 -0.4731 2.00000 281 5.0511 0.00000 282 5.2837 0.00000 283 5.3014 0.00000 284 6.0667 0.00000 285 6.3193 0.00000 286 6.4568 0.00000 287 6.6895 0.00000 288 6.7304 0.00000 289 6.7550 0.00000 290 6.8434 0.00000 291 7.0782 0.00000 292 7.1134 0.00000 293 7.1994 0.00000 294 7.2494 0.00000 295 7.3188 0.00000 296 7.3399 0.00000 297 7.4449 0.00000 298 7.4601 0.00000 299 7.4756 0.00000 300 7.4863 0.00000 301 7.5287 0.00000 302 7.6749 0.00000 303 7.6970 0.00000 304 7.7396 0.00000 305 7.7880 0.00000 306 7.8054 0.00000 307 7.8169 0.00000 308 7.8624 0.00000 309 7.9076 0.00000 310 7.9257 0.00000 311 7.9565 0.00000 312 7.9863 0.00000 313 8.0320 0.00000 314 8.0580 0.00000 315 8.1205 0.00000 316 8.1587 0.00000 317 8.1828 0.00000 318 8.2091 0.00000 319 8.2158 0.00000 320 8.2632 0.00000 321 8.2680 0.00000 322 8.3364 0.00000 323 8.3382 0.00000 324 8.4165 0.00000 325 8.4496 0.00000 326 8.4635 0.00000 327 8.4736 0.00000 328 8.5079 0.00000 329 8.5722 0.00000 330 8.5893 0.00000 331 8.6115 0.00000 332 8.6372 0.00000 333 8.6812 0.00000 334 8.6974 0.00000 335 8.7079 0.00000 336 8.7422 0.00000 337 8.7838 0.00000 338 8.7919 0.00000 339 8.8224 0.00000 340 8.9100 0.00000 341 8.9212 0.00000 342 8.9427 0.00000 343 8.9478 0.00000 344 8.9879 0.00000 345 9.0466 0.00000 346 9.0613 0.00000 347 9.0677 0.00000 348 9.0871 0.00000 349 9.1555 0.00000 350 9.2099 0.00000 351 9.2233 0.00000 352 9.2412 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9920 2.00000 2 -27.9920 2.00000 3 -27.7783 2.00000 4 -27.7782 2.00000 5 -27.6168 2.00000 6 -27.6167 2.00000 7 -27.6098 2.00000 8 -27.6097 2.00000 9 -23.3745 2.00000 10 -23.3641 2.00000 11 -23.3082 2.00000 12 -23.3049 2.00000 13 -23.2090 2.00000 14 -23.2020 2.00000 15 -23.1464 2.00000 16 -23.1405 2.00000 17 -20.4486 2.00000 18 -20.4455 2.00000 19 -20.1294 2.00000 20 -20.1223 2.00000 21 -19.8077 2.00000 22 -19.8012 2.00000 23 -19.7803 2.00000 24 -19.7174 2.00000 25 -19.7033 2.00000 26 -19.6925 2.00000 27 -19.6693 2.00000 28 -19.6535 2.00000 29 -19.6422 2.00000 30 -19.6397 2.00000 31 -19.6308 2.00000 32 -19.6171 2.00000 33 -19.5701 2.00000 34 -19.5677 2.00000 35 -19.5074 2.00000 36 -19.4363 2.00000 37 -19.3558 2.00000 38 -19.3141 2.00000 39 -19.2082 2.00000 40 -19.1782 2.00000 41 -19.1474 2.00000 42 -19.1410 2.00000 43 -19.1084 2.00000 44 -19.1078 2.00000 45 -19.1024 2.00000 46 -19.1014 2.00000 47 -19.0951 2.00000 48 -19.0463 2.00000 49 -19.0329 2.00000 50 -19.0237 2.00000 51 -19.0002 2.00000 52 -19.0002 2.00000 53 -18.9823 2.00000 54 -18.9664 2.00000 55 -18.9347 2.00000 56 -18.9204 2.00000 57 -18.9113 2.00000 58 -18.9038 2.00000 59 -18.9016 2.00000 60 -18.8793 2.00000 61 -18.8436 2.00000 62 -18.8232 2.00000 63 -13.5382 2.00000 64 -13.5376 2.00000 65 -13.0585 2.00000 66 -13.0572 2.00000 67 -12.9600 2.00000 68 -12.9576 2.00000 69 -12.8286 2.00000 70 -12.8259 2.00000 71 -11.5143 2.00000 72 -11.5134 2.00000 73 -11.4936 2.00000 74 -11.4920 2.00000 75 -11.4733 2.00000 76 -11.4728 2.00000 77 -11.3108 2.00000 78 -11.3093 2.00000 79 -11.2841 2.00000 80 -11.2803 2.00000 81 -11.2738 2.00000 82 -11.2717 2.00000 83 -11.2139 2.00000 84 -11.2073 2.00000 85 -11.1676 2.00000 86 -11.1631 2.00000 87 -11.1326 2.00000 88 -11.1303 2.00000 89 -11.1168 2.00000 90 -11.1166 2.00000 91 -11.1130 2.00000 92 -11.1099 2.00000 93 -11.0977 2.00000 94 -11.0965 2.00000 95 -9.3725 2.00000 96 -9.2839 2.00000 97 -9.1685 2.00000 98 -9.1482 2.00000 99 -9.0162 2.00000 100 -8.9855 2.00000 101 -8.9475 2.00000 102 -8.8230 2.00000 103 -8.2480 2.00000 104 -8.2379 2.00000 105 -8.0291 2.00000 106 -8.0289 2.00000 107 -7.7728 2.00000 108 -7.7723 2.00000 109 -7.7720 2.00000 110 -7.7603 2.00000 111 -7.6217 2.00000 112 -7.6063 2.00000 113 -7.5197 2.00000 114 -7.5190 2.00000 115 -7.4840 2.00000 116 -7.4822 2.00000 117 -7.4805 2.00000 118 -7.4636 2.00000 119 -7.4544 2.00000 120 -7.3456 2.00000 121 -7.3093 2.00000 122 -7.2600 2.00000 123 -7.1967 2.00000 124 -7.1751 2.00000 125 -7.0523 2.00000 126 -6.9469 2.00000 127 -6.9160 2.00000 128 -6.8982 2.00000 129 -6.7654 2.00000 130 -6.7148 2.00000 131 -6.6546 2.00000 132 -6.6062 2.00000 133 -6.5578 2.00000 134 -6.5254 2.00000 135 -6.5134 2.00000 136 -6.4407 2.00000 137 -6.3953 2.00000 138 -6.3930 2.00000 139 -6.3331 2.00000 140 -6.3118 2.00000 141 -6.3048 2.00000 142 -6.2065 2.00000 143 -6.1908 2.00000 144 -6.1508 2.00000 145 -6.0054 2.00000 146 -5.9984 2.00000 147 -5.8203 2.00000 148 -5.7649 2.00000 149 -5.5047 2.00000 150 -5.4898 2.00000 151 -5.3536 2.00000 152 -5.2754 2.00000 153 -5.2681 2.00000 154 -5.2455 2.00000 155 -4.9682 2.00000 156 -4.8830 2.00000 157 -4.8368 2.00000 158 -4.7016 2.00000 159 -4.6343 2.00000 160 -4.6024 2.00000 161 -4.4976 2.00000 162 -4.4479 2.00000 163 -4.3980 2.00000 164 -4.3282 2.00000 165 -4.2260 2.00000 166 -4.2135 2.00000 167 -4.0927 2.00000 168 -4.0817 2.00000 169 -3.8429 2.00000 170 -3.8374 2.00000 171 -3.6687 2.00000 172 -3.5752 2.00000 173 -3.5731 2.00000 174 -3.5649 2.00000 175 -3.5091 2.00000 176 -3.4784 2.00000 177 -3.4596 2.00000 178 -3.4355 2.00000 179 -3.4339 2.00000 180 -3.3866 2.00000 181 -3.2499 2.00000 182 -3.2422 2.00000 183 -3.2332 2.00000 184 -3.2110 2.00000 185 -3.2047 2.00000 186 -3.2008 2.00000 187 -3.1552 2.00000 188 -3.1338 2.00000 189 -3.1127 2.00000 190 -3.0925 2.00000 191 -3.0829 2.00000 192 -3.0419 2.00000 193 -3.0072 2.00000 194 -2.9789 2.00000 195 -2.9541 2.00000 196 -2.9227 2.00000 197 -2.8821 2.00000 198 -2.8778 2.00000 199 -2.8733 2.00000 200 -2.8082 2.00000 201 -2.7301 2.00000 202 -2.6856 2.00000 203 -2.6839 2.00000 204 -2.6765 2.00000 205 -2.6431 2.00000 206 -2.6225 2.00000 207 -2.5991 2.00000 208 -2.5399 2.00000 209 -2.4612 2.00000 210 -2.4507 2.00000 211 -2.3985 2.00000 212 -2.3669 2.00000 213 -2.3375 2.00000 214 -2.2921 2.00000 215 -2.2577 2.00000 216 -2.2016 2.00000 217 -2.1925 2.00000 218 -2.1771 2.00000 219 -2.0664 2.00000 220 -2.0566 2.00000 221 -1.9694 2.00000 222 -1.9529 2.00000 223 -1.8295 2.00000 224 -1.8089 2.00000 225 -1.7858 2.00000 226 -1.7773 2.00000 227 -1.7161 2.00000 228 -1.7149 2.00000 229 -1.6830 2.00000 230 -1.6747 2.00000 231 -1.6556 2.00000 232 -1.6319 2.00000 233 -1.6305 2.00000 234 -1.6199 2.00000 235 -1.6003 2.00000 236 -1.5712 2.00000 237 -1.4906 2.00000 238 -1.4685 2.00000 239 -1.3822 2.00000 240 -1.3687 2.00000 241 -1.3550 2.00000 242 -1.3156 2.00000 243 -1.2551 2.00000 244 -1.2413 2.00000 245 -1.1681 2.00000 246 -1.1486 2.00000 247 -1.1438 2.00000 248 -1.1322 2.00000 249 -1.0870 2.00000 250 -1.0675 2.00000 251 -1.0542 2.00000 252 -1.0505 2.00000 253 -1.0291 2.00000 254 -1.0245 2.00000 255 -1.0133 2.00000 256 -0.9704 2.00000 257 -0.9643 2.00000 258 -0.9515 2.00000 259 -0.9297 2.00000 260 -0.9133 2.00000 261 -0.9074 2.00000 262 -0.8980 2.00000 263 -0.8812 2.00000 264 -0.8583 2.00000 265 -0.8525 2.00000 266 -0.8224 2.00000 267 -0.8221 2.00000 268 -0.7998 2.00000 269 -0.7985 2.00000 270 -0.7871 2.00000 271 -0.7762 2.00000 272 -0.7500 2.00000 273 -0.7286 2.00000 274 -0.6759 2.00000 275 -0.6245 2.00000 276 -0.5994 2.00000 277 -0.5876 2.00000 278 -0.5848 2.00000 279 -0.4860 2.00000 280 -0.4569 2.00000 281 5.1119 0.00000 282 5.2806 0.00000 283 6.0050 0.00000 284 6.0931 0.00000 285 6.1047 0.00000 286 6.2254 0.00000 287 6.6872 0.00000 288 6.7104 0.00000 289 6.7353 0.00000 290 6.8867 0.00000 291 6.9291 0.00000 292 7.0169 0.00000 293 7.0370 0.00000 294 7.0651 0.00000 295 7.2552 0.00000 296 7.2914 0.00000 297 7.3256 0.00000 298 7.4247 0.00000 299 7.4349 0.00000 300 7.5615 0.00000 301 7.5730 0.00000 302 7.6189 0.00000 303 7.6376 0.00000 304 7.7076 0.00000 305 7.7326 0.00000 306 7.7505 0.00000 307 7.8298 0.00000 308 7.8919 0.00000 309 7.9308 0.00000 310 7.9398 0.00000 311 7.9865 0.00000 312 8.0278 0.00000 313 8.0428 0.00000 314 8.0515 0.00000 315 8.0770 0.00000 316 8.1219 0.00000 317 8.1677 0.00000 318 8.2264 0.00000 319 8.2574 0.00000 320 8.2594 0.00000 321 8.3141 0.00000 322 8.3360 0.00000 323 8.4255 0.00000 324 8.4371 0.00000 325 8.5186 0.00000 326 8.5236 0.00000 327 8.5283 0.00000 328 8.5548 0.00000 329 8.5606 0.00000 330 8.6514 0.00000 331 8.6789 0.00000 332 8.7071 0.00000 333 8.7138 0.00000 334 8.7660 0.00000 335 8.8108 0.00000 336 8.8193 0.00000 337 8.8244 0.00000 338 8.8643 0.00000 339 8.9133 0.00000 340 8.9446 0.00000 341 8.9508 0.00000 342 8.9547 0.00000 343 8.9647 0.00000 344 9.0379 0.00000 345 9.0466 0.00000 346 9.1012 0.00000 347 9.1102 0.00000 348 9.1167 0.00000 349 9.1200 0.00000 350 9.1233 0.00000 351 9.2520 0.00000 352 9.2522 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9920 2.00000 2 -27.9920 2.00000 3 -27.7782 2.00000 4 -27.7782 2.00000 5 -27.6167 2.00000 6 -27.6167 2.00000 7 -27.6097 2.00000 8 -27.6097 2.00000 9 -23.3736 2.00000 10 -23.3651 2.00000 11 -23.3093 2.00000 12 -23.3040 2.00000 13 -23.2097 2.00000 14 -23.2014 2.00000 15 -23.1458 2.00000 16 -23.1412 2.00000 17 -20.4488 2.00000 18 -20.4457 2.00000 19 -20.1294 2.00000 20 -20.1224 2.00000 21 -19.8111 2.00000 22 -19.8045 2.00000 23 -19.7678 2.00000 24 -19.7222 2.00000 25 -19.7026 2.00000 26 -19.6973 2.00000 27 -19.6708 2.00000 28 -19.6477 2.00000 29 -19.6473 2.00000 30 -19.6351 2.00000 31 -19.6287 2.00000 32 -19.6235 2.00000 33 -19.5685 2.00000 34 -19.5682 2.00000 35 -19.5054 2.00000 36 -19.4376 2.00000 37 -19.3564 2.00000 38 -19.3122 2.00000 39 -19.2069 2.00000 40 -19.1847 2.00000 41 -19.1518 2.00000 42 -19.1353 2.00000 43 -19.1082 2.00000 44 -19.1061 2.00000 45 -19.1048 2.00000 46 -19.1024 2.00000 47 -19.0908 2.00000 48 -19.0469 2.00000 49 -19.0360 2.00000 50 -19.0194 2.00000 51 -19.0049 2.00000 52 -18.9957 2.00000 53 -18.9843 2.00000 54 -18.9664 2.00000 55 -18.9353 2.00000 56 -18.9194 2.00000 57 -18.9073 2.00000 58 -18.9054 2.00000 59 -18.9022 2.00000 60 -18.8816 2.00000 61 -18.8440 2.00000 62 -18.8229 2.00000 63 -13.5380 2.00000 64 -13.5379 2.00000 65 -13.0583 2.00000 66 -13.0574 2.00000 67 -12.9591 2.00000 68 -12.9584 2.00000 69 -12.8273 2.00000 70 -12.8270 2.00000 71 -11.5142 2.00000 72 -11.5137 2.00000 73 -11.4932 2.00000 74 -11.4923 2.00000 75 -11.4731 2.00000 76 -11.4728 2.00000 77 -11.3100 2.00000 78 -11.3099 2.00000 79 -11.2833 2.00000 80 -11.2823 2.00000 81 -11.2729 2.00000 82 -11.2721 2.00000 83 -11.2109 2.00000 84 -11.2106 2.00000 85 -11.1653 2.00000 86 -11.1652 2.00000 87 -11.1316 2.00000 88 -11.1314 2.00000 89 -11.1170 2.00000 90 -11.1167 2.00000 91 -11.1114 2.00000 92 -11.1113 2.00000 93 -11.0971 2.00000 94 -11.0969 2.00000 95 -9.3773 2.00000 96 -9.2699 2.00000 97 -9.1669 2.00000 98 -9.1439 2.00000 99 -9.0225 2.00000 100 -8.9909 2.00000 101 -8.9600 2.00000 102 -8.8135 2.00000 103 -8.2481 2.00000 104 -8.2385 2.00000 105 -8.0298 2.00000 106 -8.0267 2.00000 107 -7.7826 2.00000 108 -7.7743 2.00000 109 -7.7695 2.00000 110 -7.7419 2.00000 111 -7.6389 2.00000 112 -7.6136 2.00000 113 -7.5260 2.00000 114 -7.5038 2.00000 115 -7.5001 2.00000 116 -7.4799 2.00000 117 -7.4780 2.00000 118 -7.4564 2.00000 119 -7.4224 2.00000 120 -7.3601 2.00000 121 -7.3037 2.00000 122 -7.2579 2.00000 123 -7.2078 2.00000 124 -7.1672 2.00000 125 -7.0912 2.00000 126 -6.9400 2.00000 127 -6.9178 2.00000 128 -6.8951 2.00000 129 -6.7177 2.00000 130 -6.7118 2.00000 131 -6.6725 2.00000 132 -6.6435 2.00000 133 -6.5366 2.00000 134 -6.5260 2.00000 135 -6.5236 2.00000 136 -6.4505 2.00000 137 -6.4025 2.00000 138 -6.3594 2.00000 139 -6.3452 2.00000 140 -6.3254 2.00000 141 -6.2642 2.00000 142 -6.2054 2.00000 143 -6.1860 2.00000 144 -6.1829 2.00000 145 -6.0121 2.00000 146 -5.9877 2.00000 147 -5.8054 2.00000 148 -5.7808 2.00000 149 -5.4897 2.00000 150 -5.4804 2.00000 151 -5.3523 2.00000 152 -5.2914 2.00000 153 -5.2673 2.00000 154 -5.2626 2.00000 155 -4.9325 2.00000 156 -4.9304 2.00000 157 -4.7855 2.00000 158 -4.7426 2.00000 159 -4.6506 2.00000 160 -4.5491 2.00000 161 -4.4878 2.00000 162 -4.4620 2.00000 163 -4.4245 2.00000 164 -4.3258 2.00000 165 -4.2442 2.00000 166 -4.2073 2.00000 167 -4.0963 2.00000 168 -4.0817 2.00000 169 -3.8432 2.00000 170 -3.8267 2.00000 171 -3.6727 2.00000 172 -3.5987 2.00000 173 -3.5883 2.00000 174 -3.5241 2.00000 175 -3.4985 2.00000 176 -3.4948 2.00000 177 -3.4602 2.00000 178 -3.4421 2.00000 179 -3.4224 2.00000 180 -3.3917 2.00000 181 -3.2868 2.00000 182 -3.2240 2.00000 183 -3.2152 2.00000 184 -3.2012 2.00000 185 -3.1836 2.00000 186 -3.1826 2.00000 187 -3.1521 2.00000 188 -3.1406 2.00000 189 -3.1219 2.00000 190 -3.0954 2.00000 191 -3.0922 2.00000 192 -3.0478 2.00000 193 -3.0475 2.00000 194 -2.9409 2.00000 195 -2.9319 2.00000 196 -2.9281 2.00000 197 -2.8924 2.00000 198 -2.8426 2.00000 199 -2.8354 2.00000 200 -2.8187 2.00000 201 -2.7363 2.00000 202 -2.7358 2.00000 203 -2.6891 2.00000 204 -2.6845 2.00000 205 -2.6362 2.00000 206 -2.6309 2.00000 207 -2.5942 2.00000 208 -2.5877 2.00000 209 -2.4380 2.00000 210 -2.4195 2.00000 211 -2.3832 2.00000 212 -2.3539 2.00000 213 -2.3274 2.00000 214 -2.3205 2.00000 215 -2.2365 2.00000 216 -2.2237 2.00000 217 -2.1995 2.00000 218 -2.1899 2.00000 219 -2.0669 2.00000 220 -2.0565 2.00000 221 -1.9656 2.00000 222 -1.9587 2.00000 223 -1.8265 2.00000 224 -1.8177 2.00000 225 -1.7957 2.00000 226 -1.7790 2.00000 227 -1.7275 2.00000 228 -1.7111 2.00000 229 -1.6969 2.00000 230 -1.6522 2.00000 231 -1.6494 2.00000 232 -1.6474 2.00000 233 -1.6388 2.00000 234 -1.6020 2.00000 235 -1.5668 2.00000 236 -1.5496 2.00000 237 -1.5062 2.00000 238 -1.4948 2.00000 239 -1.3957 2.00000 240 -1.3604 2.00000 241 -1.3356 2.00000 242 -1.3286 2.00000 243 -1.2642 2.00000 244 -1.2488 2.00000 245 -1.2080 2.00000 246 -1.1556 2.00000 247 -1.1198 2.00000 248 -1.0980 2.00000 249 -1.0838 2.00000 250 -1.0797 2.00000 251 -1.0700 2.00000 252 -1.0476 2.00000 253 -1.0236 2.00000 254 -1.0012 2.00000 255 -1.0011 2.00000 256 -0.9772 2.00000 257 -0.9674 2.00000 258 -0.9424 2.00000 259 -0.9381 2.00000 260 -0.9050 2.00000 261 -0.8910 2.00000 262 -0.8863 2.00000 263 -0.8742 2.00000 264 -0.8740 2.00000 265 -0.8544 2.00000 266 -0.8335 2.00000 267 -0.8159 2.00000 268 -0.8026 2.00000 269 -0.7977 2.00000 270 -0.7816 2.00000 271 -0.7760 2.00000 272 -0.7641 2.00000 273 -0.7192 2.00000 274 -0.7089 2.00000 275 -0.6478 2.00000 276 -0.5992 2.00000 277 -0.5878 2.00000 278 -0.5474 2.00000 279 -0.4828 2.00000 280 -0.4734 2.00000 281 5.2533 0.00000 282 5.4830 0.00000 283 5.6742 0.00000 284 5.7224 0.00000 285 6.2837 0.00000 286 6.4063 0.00000 287 6.4815 0.00000 288 6.5380 0.00000 289 6.8008 0.00000 290 6.8566 0.00000 291 6.9807 0.00000 292 7.1278 0.00000 293 7.1422 0.00000 294 7.2527 0.00000 295 7.2593 0.00000 296 7.2808 0.00000 297 7.3155 0.00000 298 7.4235 0.00000 299 7.4678 0.00000 300 7.5319 0.00000 301 7.5507 0.00000 302 7.5771 0.00000 303 7.6515 0.00000 304 7.7557 0.00000 305 7.7937 0.00000 306 7.8118 0.00000 307 7.8468 0.00000 308 7.8942 0.00000 309 7.9197 0.00000 310 7.9721 0.00000 311 7.9777 0.00000 312 8.0092 0.00000 313 8.0227 0.00000 314 8.0808 0.00000 315 8.0857 0.00000 316 8.1285 0.00000 317 8.1367 0.00000 318 8.1884 0.00000 319 8.1933 0.00000 320 8.2535 0.00000 321 8.3018 0.00000 322 8.3405 0.00000 323 8.3569 0.00000 324 8.4459 0.00000 325 8.4592 0.00000 326 8.4864 0.00000 327 8.5075 0.00000 328 8.5403 0.00000 329 8.5861 0.00000 330 8.6004 0.00000 331 8.6678 0.00000 332 8.6968 0.00000 333 8.7152 0.00000 334 8.7482 0.00000 335 8.7785 0.00000 336 8.8224 0.00000 337 8.8306 0.00000 338 8.8620 0.00000 339 8.8678 0.00000 340 8.8814 0.00000 341 8.9573 0.00000 342 8.9699 0.00000 343 9.0264 0.00000 344 9.0413 0.00000 345 9.0860 0.00000 346 9.0924 0.00000 347 9.1203 0.00000 348 9.1213 0.00000 349 9.1742 0.00000 350 9.2203 0.00000 351 9.2523 0.00000 352 9.2794 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9920 2.00000 2 -27.9920 2.00000 3 -27.7783 2.00000 4 -27.7782 2.00000 5 -27.6168 2.00000 6 -27.6167 2.00000 7 -27.6098 2.00000 8 -27.6097 2.00000 9 -23.3727 2.00000 10 -23.3660 2.00000 11 -23.3103 2.00000 12 -23.3030 2.00000 13 -23.2103 2.00000 14 -23.2008 2.00000 15 -23.1452 2.00000 16 -23.1419 2.00000 17 -20.4488 2.00000 18 -20.4456 2.00000 19 -20.1293 2.00000 20 -20.1225 2.00000 21 -19.8150 2.00000 22 -19.8040 2.00000 23 -19.7562 2.00000 24 -19.7241 2.00000 25 -19.7140 2.00000 26 -19.6926 2.00000 27 -19.6754 2.00000 28 -19.6537 2.00000 29 -19.6433 2.00000 30 -19.6364 2.00000 31 -19.6215 2.00000 32 -19.6211 2.00000 33 -19.5686 2.00000 34 -19.5676 2.00000 35 -19.5067 2.00000 36 -19.4393 2.00000 37 -19.3573 2.00000 38 -19.3094 2.00000 39 -19.2053 2.00000 40 -19.1895 2.00000 41 -19.1585 2.00000 42 -19.1290 2.00000 43 -19.1064 2.00000 44 -19.1044 2.00000 45 -19.1018 2.00000 46 -19.1012 2.00000 47 -19.0945 2.00000 48 -19.0519 2.00000 49 -19.0340 2.00000 50 -19.0156 2.00000 51 -19.0040 2.00000 52 -19.0001 2.00000 53 -18.9771 2.00000 54 -18.9718 2.00000 55 -18.9375 2.00000 56 -18.9207 2.00000 57 -18.9059 2.00000 58 -18.9026 2.00000 59 -18.9021 2.00000 60 -18.8833 2.00000 61 -18.8444 2.00000 62 -18.8227 2.00000 63 -13.5383 2.00000 64 -13.5375 2.00000 65 -13.0581 2.00000 66 -13.0576 2.00000 67 -12.9592 2.00000 68 -12.9582 2.00000 69 -12.8287 2.00000 70 -12.8255 2.00000 71 -11.5141 2.00000 72 -11.5139 2.00000 73 -11.4945 2.00000 74 -11.4911 2.00000 75 -11.4730 2.00000 76 -11.4730 2.00000 77 -11.3108 2.00000 78 -11.3092 2.00000 79 -11.2833 2.00000 80 -11.2817 2.00000 81 -11.2734 2.00000 82 -11.2727 2.00000 83 -11.2145 2.00000 84 -11.2065 2.00000 85 -11.1671 2.00000 86 -11.1645 2.00000 87 -11.1331 2.00000 88 -11.1297 2.00000 89 -11.1180 2.00000 90 -11.1157 2.00000 91 -11.1134 2.00000 92 -11.1094 2.00000 93 -11.0977 2.00000 94 -11.0963 2.00000 95 -9.3808 2.00000 96 -9.2583 2.00000 97 -9.1544 2.00000 98 -9.1373 2.00000 99 -9.0533 2.00000 100 -9.0025 2.00000 101 -8.9502 2.00000 102 -8.8070 2.00000 103 -8.2493 2.00000 104 -8.2398 2.00000 105 -8.0297 2.00000 106 -8.0244 2.00000 107 -7.7875 2.00000 108 -7.7801 2.00000 109 -7.7648 2.00000 110 -7.7174 2.00000 111 -7.6389 2.00000 112 -7.6324 2.00000 113 -7.5208 2.00000 114 -7.5162 2.00000 115 -7.5077 2.00000 116 -7.4988 2.00000 117 -7.4581 2.00000 118 -7.4517 2.00000 119 -7.4063 2.00000 120 -7.3425 2.00000 121 -7.3209 2.00000 122 -7.2506 2.00000 123 -7.2232 2.00000 124 -7.2060 2.00000 125 -7.0578 2.00000 126 -6.9399 2.00000 127 -6.8831 2.00000 128 -6.8803 2.00000 129 -6.7416 2.00000 130 -6.7326 2.00000 131 -6.7140 2.00000 132 -6.5813 2.00000 133 -6.5744 2.00000 134 -6.5585 2.00000 135 -6.4925 2.00000 136 -6.4447 2.00000 137 -6.4053 2.00000 138 -6.3452 2.00000 139 -6.3356 2.00000 140 -6.3176 2.00000 141 -6.2592 2.00000 142 -6.2331 2.00000 143 -6.2074 2.00000 144 -6.1528 2.00000 145 -6.0304 2.00000 146 -5.9652 2.00000 147 -5.7978 2.00000 148 -5.7937 2.00000 149 -5.4874 2.00000 150 -5.4554 2.00000 151 -5.3530 2.00000 152 -5.3361 2.00000 153 -5.2712 2.00000 154 -5.2327 2.00000 155 -4.9575 2.00000 156 -4.9140 2.00000 157 -4.8079 2.00000 158 -4.7030 2.00000 159 -4.6795 2.00000 160 -4.5088 2.00000 161 -4.4819 2.00000 162 -4.4782 2.00000 163 -4.4402 2.00000 164 -4.3450 2.00000 165 -4.2312 2.00000 166 -4.2131 2.00000 167 -4.1063 2.00000 168 -4.0766 2.00000 169 -3.8376 2.00000 170 -3.8231 2.00000 171 -3.6764 2.00000 172 -3.6363 2.00000 173 -3.5392 2.00000 174 -3.5255 2.00000 175 -3.4871 2.00000 176 -3.4837 2.00000 177 -3.4777 2.00000 178 -3.4492 2.00000 179 -3.4336 2.00000 180 -3.3945 2.00000 181 -3.2469 2.00000 182 -3.2396 2.00000 183 -3.2375 2.00000 184 -3.2046 2.00000 185 -3.1988 2.00000 186 -3.1523 2.00000 187 -3.1268 2.00000 188 -3.1178 2.00000 189 -3.1038 2.00000 190 -3.0934 2.00000 191 -3.0931 2.00000 192 -3.0575 2.00000 193 -3.0402 2.00000 194 -2.9962 2.00000 195 -2.9773 2.00000 196 -2.9229 2.00000 197 -2.8867 2.00000 198 -2.8581 2.00000 199 -2.8120 2.00000 200 -2.7995 2.00000 201 -2.7328 2.00000 202 -2.7098 2.00000 203 -2.7043 2.00000 204 -2.6634 2.00000 205 -2.6542 2.00000 206 -2.6230 2.00000 207 -2.5802 2.00000 208 -2.5638 2.00000 209 -2.4902 2.00000 210 -2.4210 2.00000 211 -2.3880 2.00000 212 -2.3482 2.00000 213 -2.3434 2.00000 214 -2.2959 2.00000 215 -2.2349 2.00000 216 -2.2272 2.00000 217 -2.2011 2.00000 218 -2.1919 2.00000 219 -2.0676 2.00000 220 -2.0597 2.00000 221 -1.9696 2.00000 222 -1.9651 2.00000 223 -1.8449 2.00000 224 -1.8151 2.00000 225 -1.8070 2.00000 226 -1.7753 2.00000 227 -1.7210 2.00000 228 -1.7161 2.00000 229 -1.7070 2.00000 230 -1.6467 2.00000 231 -1.6444 2.00000 232 -1.6386 2.00000 233 -1.6271 2.00000 234 -1.6002 2.00000 235 -1.5610 2.00000 236 -1.5309 2.00000 237 -1.5086 2.00000 238 -1.4950 2.00000 239 -1.4068 2.00000 240 -1.3541 2.00000 241 -1.3527 2.00000 242 -1.3279 2.00000 243 -1.2878 2.00000 244 -1.2866 2.00000 245 -1.1869 2.00000 246 -1.1526 2.00000 247 -1.1160 2.00000 248 -1.1034 2.00000 249 -1.0741 2.00000 250 -1.0671 2.00000 251 -1.0462 2.00000 252 -1.0407 2.00000 253 -1.0123 2.00000 254 -1.0107 2.00000 255 -0.9945 2.00000 256 -0.9855 2.00000 257 -0.9483 2.00000 258 -0.9350 2.00000 259 -0.9281 2.00000 260 -0.9169 2.00000 261 -0.9088 2.00000 262 -0.9062 2.00000 263 -0.8790 2.00000 264 -0.8537 2.00000 265 -0.8420 2.00000 266 -0.8349 2.00000 267 -0.8244 2.00000 268 -0.8210 2.00000 269 -0.8055 2.00000 270 -0.7761 2.00000 271 -0.7734 2.00000 272 -0.7632 2.00000 273 -0.7164 2.00000 274 -0.7096 2.00000 275 -0.6613 2.00000 276 -0.6134 2.00000 277 -0.5808 2.00000 278 -0.5415 2.00000 279 -0.4788 2.00000 280 -0.4681 2.00000 281 5.3428 0.00000 282 5.5078 0.00000 283 5.7545 0.00000 284 5.8695 0.00000 285 5.8819 0.00000 286 6.1684 0.00000 287 6.4757 0.00000 288 6.6555 0.00000 289 6.6840 0.00000 290 6.8451 0.00000 291 7.1199 0.00000 292 7.1208 0.00000 293 7.2557 0.00000 294 7.2605 0.00000 295 7.2732 0.00000 296 7.2846 0.00000 297 7.3711 0.00000 298 7.4432 0.00000 299 7.4589 0.00000 300 7.5150 0.00000 301 7.5823 0.00000 302 7.7102 0.00000 303 7.7413 0.00000 304 7.7821 0.00000 305 7.7828 0.00000 306 7.7838 0.00000 307 7.8411 0.00000 308 7.8651 0.00000 309 7.8904 0.00000 310 7.9843 0.00000 311 7.9870 0.00000 312 8.0612 0.00000 313 8.0650 0.00000 314 8.0893 0.00000 315 8.0895 0.00000 316 8.1376 0.00000 317 8.1835 0.00000 318 8.1866 0.00000 319 8.2035 0.00000 320 8.2456 0.00000 321 8.2592 0.00000 322 8.2607 0.00000 323 8.2812 0.00000 324 8.2844 0.00000 325 8.4554 0.00000 326 8.4784 0.00000 327 8.5050 0.00000 328 8.5893 0.00000 329 8.6172 0.00000 330 8.6426 0.00000 331 8.6627 0.00000 332 8.6767 0.00000 333 8.6861 0.00000 334 8.7325 0.00000 335 8.7472 0.00000 336 8.7483 0.00000 337 8.7579 0.00000 338 8.7725 0.00000 339 8.8407 0.00000 340 8.8997 0.00000 341 8.9528 0.00000 342 8.9982 0.00000 343 9.0426 0.00000 344 9.0911 0.00000 345 9.1216 0.00000 346 9.1312 0.00000 347 9.1689 0.00000 348 9.1866 0.00000 349 9.1902 0.00000 350 9.2350 0.00000 351 9.2400 0.00000 352 9.2742 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.150 -0.000 -0.001 -0.002 -0.000 -0.000 -0.002 0.150 -2.160 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.727 0.000 -0.000 -16.481 0.000 -0.000 -0.001 -0.001 0.000 -16.730 0.001 0.000 -16.484 0.001 -0.002 -0.003 -0.000 0.001 -16.729 -0.000 0.001 -16.483 -0.000 -0.000 -16.481 0.000 -0.000 -16.232 0.000 -0.000 -0.000 -0.001 0.000 -16.484 0.001 0.000 -16.235 0.001 -0.002 -0.003 -0.000 0.001 -16.483 -0.000 0.001 -16.234 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 -0.003 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.012 -0.044 0.000 0.013 0.045 0.000 0.000 0.001 -0.001 0.001 -0.006 0.222 0.000 0.070 0.056 0.000 -0.062 -0.032 0.000 0.000 0.001 0.000 -0.001 0.000 0.000 3.387 0.000 0.000 -1.357 0.000 0.000 0.041 0.008 0.000 0.000 0.000 -0.012 0.070 0.000 3.278 0.025 0.000 -1.283 -0.013 0.000 0.000 0.031 -0.009 -0.008 -0.044 0.056 0.000 0.025 3.278 0.000 -0.013 -1.270 0.000 0.000 -0.025 -0.015 -0.000 0.000 0.000 -1.357 0.000 0.000 1.338 -0.000 0.000 -0.032 -0.007 0.000 0.000 0.000 0.013 -0.062 0.000 -1.283 -0.013 -0.000 1.297 0.001 0.000 0.000 -0.025 0.012 0.007 0.045 -0.032 0.000 -0.013 -1.270 0.000 0.001 1.273 0.000 0.000 0.019 0.013 0.004 0.000 0.000 0.041 0.000 0.000 -0.032 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.031 -0.025 0.000 -0.025 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.009 -0.015 0.000 0.012 0.013 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.008 -0.000 0.000 0.007 0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2971218 Edisp (eV): -12.37724 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1151.02675 1151.02675 1151.02675 Ewald -5201.47391 -7981.87808 -7784.73012 0.00000 0.00000 380.56328 Hartree 5860.71463 4013.97653 4202.14762 -0.00002 0.00003 333.35453 E(xc) -2508.78484 -2514.20789 -2513.17305 0.00016 0.00002 0.73248 Local -8890.70993 -4478.04428 -4794.84839 0.00181 -0.00002 -728.95074 n-local -687.20429 -695.19588 -696.13150 -0.01305 -0.00069 -1.81360 augment 154.94897 167.98724 162.48674 -0.00068 0.00010 1.89995 Kinetic 10136.32081 10349.45299 10287.16554 0.06270 0.00518 13.87283 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.10825 -13.61641 -13.81699 -0.00000 0.00000 0.42329 ------------------------------------------------------------------------------------- Total 1.72995 -0.49901 0.12661 0.00000 0.00000 0.08202 in kB 1.84758 -0.53294 0.13521 0.00000 0.00000 0.08760 external pressure = 0.48 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1500.17 direct lattice vectors reciprocal lattice vectors 19.508764019 0.000000000 -0.115329563 0.051286500 -0.061384218 0.004649504 9.754382010 8.145416111 -0.057664781 0.000000000 0.122768436 0.000000000 -0.856314125 0.000000000 9.445599244 0.000626202 0.000000000 0.105926178 length of vectors 19.509104912 12.708229508 9.484335451 0.080124561 0.122768436 0.105928029 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.134E+03 0.324E-05 0.593E+02 0.132E+03 0.201E-11 -.597E+02 0.104E+01 0.136E-19 0.359E+00 -.408E-02 -.394E-06 0.207E-02 0.134E+03 -.324E-05 -.593E+02 -.132E+03 -.698E-11 0.597E+02 -.104E+01 -.136E-19 -.359E+00 0.408E-02 0.394E-06 -.207E-02 -.142E+03 0.145E-05 0.739E+02 0.141E+03 0.551E-11 -.739E+02 0.883E+00 0.000E+00 -.915E-01 -.421E-02 0.332E-06 -.139E-02 0.142E+03 -.145E-05 -.739E+02 -.141E+03 -.589E-11 0.739E+02 -.883E+00 0.000E+00 0.915E-01 0.421E-02 -.332E-06 0.139E-02 -.312E+02 -.771E+02 -.712E+02 0.305E+02 0.764E+02 0.715E+02 0.558E+00 0.643E+00 -.182E+00 0.101E-02 0.128E-02 -.204E-02 0.312E+02 -.771E+02 0.712E+02 -.305E+02 0.764E+02 -.715E+02 -.558E+00 0.643E+00 0.182E+00 -.101E-02 0.128E-02 0.204E-02 0.312E+02 0.771E+02 0.712E+02 -.305E+02 -.764E+02 -.715E+02 -.558E+00 -.643E+00 0.182E+00 -.101E-02 -.128E-02 0.204E-02 -.312E+02 0.771E+02 -.712E+02 0.305E+02 -.764E+02 0.715E+02 0.558E+00 -.643E+00 -.182E+00 0.101E-02 -.128E-02 -.204E-02 -.293E-12 -.137E-13 -.269E-11 0.136E-12 0.169E-11 -.276E-12 0.775E-25 0.000E+00 0.414E-24 -.147E-12 0.114E-12 -.759E-12 0.874E-14 0.698E-13 -.447E-14 0.768E-12 0.208E-13 -.321E-12 0.646E-26 0.000E+00 0.000E+00 -.598E-13 0.437E-12 0.558E-12 -.388E-13 -.551E-13 -.134E-13 -.234E-11 0.153E-11 0.241E-12 -.207E-24 0.000E+00 0.000E+00 0.369E-12 0.223E-12 -.142E-11 -.586E-12 -.333E-12 0.207E-11 -.798E-13 0.122E-12 0.771E-12 -.129E-24 0.000E+00 0.414E-24 0.274E-12 -.918E-13 0.401E-12 0.215E+01 0.143E+01 -.152E+01 -.214E+01 -.123E+01 0.115E+01 -.402E-01 -.188E+00 0.399E+00 -.266E-04 0.765E-04 0.157E-03 -.215E+01 0.143E+01 0.152E+01 0.214E+01 -.123E+01 -.115E+01 0.402E-01 -.188E+00 -.399E+00 0.267E-04 0.766E-04 -.157E-03 -.215E+01 -.143E+01 0.152E+01 0.214E+01 0.123E+01 -.115E+01 0.402E-01 0.188E+00 -.399E+00 0.266E-04 -.765E-04 -.157E-03 0.215E+01 -.143E+01 -.152E+01 -.214E+01 0.123E+01 0.115E+01 -.402E-01 0.188E+00 0.399E+00 -.267E-04 -.766E-04 0.157E-03 -.482E+02 0.168E+01 -.318E+01 0.472E+02 -.333E+01 0.279E+01 0.120E+01 0.171E+01 0.352E+00 0.296E-02 0.493E-02 -.999E-03 0.482E+02 0.168E+01 0.318E+01 -.472E+02 -.333E+01 -.279E+01 -.120E+01 0.171E+01 -.352E+00 -.296E-02 0.493E-02 0.999E-03 0.482E+02 -.168E+01 0.318E+01 -.472E+02 0.333E+01 -.279E+01 -.120E+01 -.171E+01 -.352E+00 -.296E-02 -.493E-02 0.999E-03 -.482E+02 -.168E+01 -.318E+01 0.472E+02 0.333E+01 0.279E+01 0.120E+01 -.171E+01 0.352E+00 0.296E-02 -.493E-02 -.999E-03 0.527E+02 -.666E+00 0.408E+01 -.551E+02 0.219E+01 -.339E+01 0.243E+01 -.155E+01 -.813E+00 0.104E-02 -.343E-02 0.115E-02 -.527E+02 -.666E+00 -.408E+01 0.551E+02 0.219E+01 0.339E+01 -.243E+01 -.155E+01 0.813E+00 -.104E-02 -.343E-02 -.115E-02 -.527E+02 0.666E+00 -.408E+01 0.551E+02 -.219E+01 0.339E+01 -.243E+01 0.155E+01 0.813E+00 -.104E-02 0.343E-02 -.115E-02 0.527E+02 0.666E+00 0.408E+01 -.551E+02 -.219E+01 -.339E+01 0.243E+01 0.155E+01 -.813E+00 0.104E-02 0.343E-02 0.115E-02 -.113E+01 -.976E-06 -.514E+02 0.818E+00 -.114E-11 0.516E+02 0.335E+00 0.000E+00 -.166E+00 0.150E-02 0.435E-06 -.225E-02 0.113E+01 0.976E-06 0.514E+02 -.818E+00 0.597E-12 -.516E+02 -.335E+00 0.000E+00 0.166E+00 -.150E-02 -.435E-06 0.225E-02 0.771E+01 0.353E-06 0.599E+02 -.780E+01 -.366E-11 -.604E+02 0.981E-01 0.542E-19 0.445E+00 0.161E-02 0.193E-06 -.405E-02 -.771E+01 -.353E-06 -.599E+02 0.780E+01 0.285E-11 0.604E+02 -.981E-01 -.542E-19 -.445E+00 -.161E-02 -.193E-06 0.405E-02 0.158E+02 -.792E+02 0.343E+02 -.160E+02 0.794E+02 -.347E+02 0.253E+00 -.151E+00 0.337E+00 0.535E-02 -.639E-04 -.606E-03 -.158E+02 -.792E+02 -.343E+02 0.160E+02 0.794E+02 0.347E+02 -.253E+00 -.151E+00 -.337E+00 -.535E-02 -.640E-04 0.606E-03 -.158E+02 0.792E+02 -.343E+02 0.160E+02 -.794E+02 0.347E+02 -.253E+00 0.151E+00 -.337E+00 -.535E-02 0.639E-04 0.606E-03 0.158E+02 0.792E+02 0.343E+02 -.160E+02 -.794E+02 -.347E+02 0.253E+00 0.151E+00 0.337E+00 0.535E-02 0.640E-04 -.606E-03 0.187E+02 -.201E+03 0.115E+03 -.292E+02 0.235E+03 -.138E+03 0.105E+02 -.341E+02 0.228E+02 0.795E-03 0.412E-02 -.174E-02 -.187E+02 -.201E+03 -.115E+03 0.292E+02 0.235E+03 0.138E+03 -.105E+02 -.341E+02 -.228E+02 -.795E-03 0.412E-02 0.174E-02 -.187E+02 0.201E+03 -.115E+03 0.292E+02 -.235E+03 0.138E+03 -.105E+02 0.341E+02 -.228E+02 -.795E-03 -.412E-02 0.174E-02 0.187E+02 0.201E+03 0.115E+03 -.292E+02 -.235E+03 -.138E+03 0.105E+02 0.341E+02 0.228E+02 0.795E-03 -.412E-02 -.174E-02 0.151E+02 0.211E+03 0.116E+03 -.238E+02 -.247E+03 -.140E+03 0.872E+01 0.354E+02 0.242E+02 0.308E-02 -.425E-02 0.418E-02 -.151E+02 0.211E+03 -.116E+03 0.238E+02 -.247E+03 0.140E+03 -.872E+01 0.354E+02 -.242E+02 -.307E-02 -.425E-02 -.418E-02 -.151E+02 -.211E+03 -.116E+03 0.238E+02 0.247E+03 0.140E+03 -.872E+01 -.354E+02 -.242E+02 -.308E-02 0.425E-02 -.418E-02 0.151E+02 -.211E+03 0.116E+03 -.238E+02 0.247E+03 -.140E+03 0.872E+01 -.354E+02 0.242E+02 0.307E-02 0.425E-02 0.418E-02 0.353E+02 0.277E+02 -.222E+03 -.481E+02 -.317E+02 0.262E+03 0.128E+02 0.395E+01 -.402E+02 -.332E-03 -.162E-02 -.296E-02 -.353E+02 0.277E+02 0.222E+03 0.481E+02 -.317E+02 -.262E+03 -.128E+02 0.395E+01 0.402E+02 0.333E-03 -.162E-02 0.296E-02 -.353E+02 -.277E+02 0.222E+03 0.481E+02 0.317E+02 -.262E+03 -.128E+02 -.395E+01 0.402E+02 0.332E-03 0.162E-02 0.296E-02 0.353E+02 -.277E+02 -.222E+03 -.481E+02 0.317E+02 0.262E+03 0.128E+02 -.395E+01 -.402E+02 -.333E-03 0.162E-02 -.296E-02 -.932E+01 -.203E+03 0.932E+02 0.163E+01 0.238E+03 -.109E+03 0.768E+01 -.354E+02 0.162E+02 0.738E-03 -.600E-02 0.163E-02 0.932E+01 -.203E+03 -.932E+02 -.163E+01 0.238E+03 0.109E+03 -.768E+01 -.354E+02 -.162E+02 -.738E-03 -.600E-02 -.163E-02 0.932E+01 0.203E+03 -.932E+02 -.163E+01 -.238E+03 0.109E+03 -.768E+01 0.354E+02 -.162E+02 -.738E-03 0.600E-02 -.163E-02 -.932E+01 0.203E+03 0.932E+02 0.163E+01 -.238E+03 -.109E+03 0.768E+01 0.354E+02 0.162E+02 0.738E-03 0.600E-02 0.163E-02 0.101E+02 0.199E+03 0.913E+02 -.194E+02 -.232E+03 -.106E+03 0.940E+01 0.332E+02 0.148E+02 -.197E-02 -.209E-02 -.105E-02 -.101E+02 0.199E+03 -.913E+02 0.194E+02 -.232E+03 0.106E+03 -.940E+01 0.332E+02 -.148E+02 0.197E-02 -.209E-02 0.105E-02 -.101E+02 -.199E+03 -.913E+02 0.194E+02 0.232E+03 0.106E+03 -.940E+01 -.332E+02 -.148E+02 0.197E-02 0.209E-02 0.105E-02 0.101E+02 -.199E+03 0.913E+02 -.194E+02 0.232E+03 -.106E+03 0.940E+01 -.332E+02 0.148E+02 -.197E-02 0.209E-02 -.105E-02 0.209E+02 -.334E+02 -.205E+03 -.325E+02 0.387E+02 0.242E+03 0.118E+02 -.545E+01 -.373E+02 0.317E-02 0.558E-03 0.320E-02 -.209E+02 -.334E+02 0.205E+03 0.325E+02 0.387E+02 -.242E+03 -.118E+02 -.545E+01 0.373E+02 -.317E-02 0.559E-03 -.320E-02 -.209E+02 0.334E+02 0.205E+03 0.325E+02 -.387E+02 -.242E+03 -.118E+02 0.545E+01 0.373E+02 -.317E-02 -.558E-03 -.320E-02 0.209E+02 0.334E+02 -.205E+03 -.325E+02 -.387E+02 0.242E+03 0.118E+02 0.545E+01 -.373E+02 0.317E-02 -.559E-03 0.320E-02 -.241E+03 -.490E+02 -.668E+01 0.281E+03 0.557E+02 0.106E+02 -.401E+02 -.670E+01 -.396E+01 -.106E-01 0.460E-03 -.154E-02 0.241E+03 -.490E+02 0.668E+01 -.281E+03 0.557E+02 -.106E+02 0.401E+02 -.670E+01 0.396E+01 0.106E-01 0.460E-03 0.154E-02 0.241E+03 0.490E+02 0.668E+01 -.281E+03 -.557E+02 -.106E+02 0.401E+02 0.670E+01 0.396E+01 0.106E-01 -.460E-03 0.154E-02 -.241E+03 0.490E+02 -.668E+01 0.281E+03 -.557E+02 0.106E+02 -.401E+02 0.670E+01 -.396E+01 -.106E-01 -.460E-03 -.154E-02 -.276E+03 0.180E+02 0.750E+01 0.323E+03 -.197E+02 -.695E+01 -.470E+02 0.169E+01 -.574E+00 0.161E-02 0.287E-02 -.269E-02 0.276E+03 0.180E+02 -.750E+01 -.323E+03 -.197E+02 0.695E+01 0.470E+02 0.169E+01 0.574E+00 -.161E-02 0.287E-02 0.269E-02 0.276E+03 -.180E+02 -.750E+01 -.323E+03 0.197E+02 0.695E+01 0.470E+02 -.169E+01 0.574E+00 -.161E-02 -.287E-02 0.269E-02 -.276E+03 -.180E+02 0.750E+01 0.323E+03 0.197E+02 -.695E+01 -.470E+02 -.169E+01 -.574E+00 0.161E-02 -.287E-02 -.269E-02 -.117E+01 0.139E-04 -.964E+02 -.210E+02 0.636E-12 0.666E+02 0.221E+02 0.000E+00 0.297E+02 0.925E-02 0.197E-06 -.406E-02 0.117E+01 -.139E-04 0.964E+02 0.210E+02 -.816E-12 -.666E+02 -.221E+02 0.000E+00 -.297E+02 -.925E-02 -.197E-06 0.406E-02 0.769E+01 0.865E-05 -.995E+02 -.113E+02 -.607E-11 0.657E+02 0.357E+01 0.000E+00 0.338E+02 0.974E-02 -.155E-06 -.990E-02 -.769E+01 -.865E-05 0.995E+02 0.113E+02 0.103E-10 -.657E+02 -.357E+01 0.000E+00 -.338E+02 -.974E-02 0.155E-06 0.990E-02 0.241E+02 0.569E+02 -.674E+01 -.279E+02 -.229E+02 -.123E+01 0.380E+01 -.341E+02 0.810E+01 -.288E-02 -.100E-02 -.267E-02 -.241E+02 0.569E+02 0.674E+01 0.279E+02 -.229E+02 0.123E+01 -.380E+01 -.341E+02 -.810E+01 0.288E-02 -.100E-02 0.267E-02 -.241E+02 -.569E+02 0.674E+01 0.279E+02 0.229E+02 0.123E+01 -.380E+01 0.341E+02 -.810E+01 0.288E-02 0.100E-02 0.267E-02 0.241E+02 -.569E+02 -.674E+01 -.279E+02 0.229E+02 -.123E+01 0.380E+01 0.341E+02 0.810E+01 -.288E-02 0.100E-02 -.267E-02 0.352E+01 -.933E+02 0.150E+03 -.307E+02 0.788E+02 -.178E+03 0.272E+02 0.145E+02 0.272E+02 0.482E-02 0.388E-02 0.575E-02 -.352E+01 -.933E+02 -.150E+03 0.307E+02 0.788E+02 0.178E+03 -.272E+02 0.145E+02 -.272E+02 -.482E-02 0.388E-02 -.575E-02 -.352E+01 0.933E+02 -.150E+03 0.307E+02 -.788E+02 0.178E+03 -.272E+02 -.145E+02 -.272E+02 -.482E-02 -.388E-02 -.575E-02 0.352E+01 0.933E+02 0.150E+03 -.307E+02 -.788E+02 -.178E+03 0.272E+02 -.145E+02 0.272E+02 0.482E-02 -.388E-02 0.575E-02 -.159E+02 0.576E+02 0.131E+03 -.304E+01 -.290E+02 -.150E+03 0.190E+02 -.285E+02 0.189E+02 0.529E-02 -.178E-02 0.149E-03 0.159E+02 0.576E+02 -.131E+03 0.304E+01 -.290E+02 0.150E+03 -.190E+02 -.285E+02 -.189E+02 -.529E-02 -.178E-02 -.149E-03 0.159E+02 -.576E+02 -.131E+03 0.304E+01 0.290E+02 0.150E+03 -.190E+02 0.285E+02 -.189E+02 -.529E-02 0.178E-02 -.149E-03 -.159E+02 -.576E+02 0.131E+03 -.304E+01 0.290E+02 -.150E+03 0.190E+02 0.285E+02 0.189E+02 0.529E-02 0.178E-02 0.149E-03 -.155E+02 0.316E+02 -.324E+02 0.349E+02 -.857E+01 0.460E+02 -.192E+02 -.230E+02 -.136E+02 0.120E-02 -.367E-02 0.268E-02 0.155E+02 0.316E+02 0.324E+02 -.349E+02 -.857E+01 -.460E+02 0.192E+02 -.230E+02 0.136E+02 -.120E-02 -.367E-02 -.268E-02 0.155E+02 -.316E+02 0.324E+02 -.349E+02 0.857E+01 -.460E+02 0.192E+02 0.230E+02 0.136E+02 -.120E-02 0.367E-02 -.268E-02 -.155E+02 -.316E+02 -.324E+02 0.349E+02 0.857E+01 0.460E+02 -.192E+02 0.230E+02 -.136E+02 0.120E-02 0.367E-02 0.268E-02 0.267E+02 -.305E-05 -.578E+02 -.552E+02 -.994E-11 0.363E+02 0.285E+02 0.271E-19 0.214E+02 0.418E-02 -.195E-06 -.800E-03 -.267E+02 0.305E-05 0.578E+02 0.552E+02 0.101E-10 -.363E+02 -.285E+02 -.271E-19 -.214E+02 -.418E-02 0.195E-06 0.800E-03 -.734E+02 0.669E-05 -.178E+02 0.813E+02 0.149E-12 0.175E+02 -.777E+01 -.339E-20 0.269E+00 -.243E-03 0.630E-07 -.301E-03 0.734E+02 -.669E-05 0.178E+02 -.813E+02 -.138E-12 -.175E+02 0.777E+01 0.339E-20 -.269E+00 0.243E-03 -.630E-07 0.301E-03 0.121E+02 0.402E-06 -.954E+02 -.139E+02 -.225E-13 0.103E+03 0.178E+01 0.678E-20 -.804E+01 0.292E-03 0.346E-07 0.945E-04 -.121E+02 -.402E-06 0.954E+02 0.139E+02 -.710E-13 -.103E+03 -.178E+01 -.678E-20 0.804E+01 -.292E-03 -.346E-07 -.945E-04 -.501E+02 0.177E-05 -.384E+02 0.567E+02 -.176E-11 0.411E+02 -.650E+01 0.169E-20 -.268E+01 -.153E-03 0.115E-07 -.105E-02 0.501E+02 -.177E-05 0.384E+02 -.567E+02 0.207E-11 -.411E+02 0.650E+01 -.169E-20 0.268E+01 0.153E-03 -.115E-07 0.105E-02 0.503E+02 0.580E-06 -.876E+02 -.554E+02 -.146E-11 0.942E+02 0.509E+01 0.847E-21 -.664E+01 -.378E-03 -.425E-07 -.604E-04 -.503E+02 -.580E-06 0.876E+02 0.554E+02 0.181E-11 -.942E+02 -.509E+01 -.847E-21 0.664E+01 0.378E-03 0.425E-07 0.604E-04 -.370E+02 0.311E+02 -.464E+02 0.415E+02 -.333E+02 0.512E+02 -.451E+01 0.226E+01 -.485E+01 0.626E-04 -.381E-03 0.402E-04 0.370E+02 0.311E+02 0.464E+02 -.415E+02 -.333E+02 -.512E+02 0.451E+01 0.226E+01 0.485E+01 -.626E-04 -.381E-03 -.402E-04 0.370E+02 -.311E+02 0.464E+02 -.415E+02 0.333E+02 -.512E+02 0.451E+01 -.226E+01 0.485E+01 -.626E-04 0.381E-03 -.402E-04 -.370E+02 -.311E+02 -.464E+02 0.415E+02 0.333E+02 0.512E+02 -.451E+01 -.226E+01 -.485E+01 0.626E-04 0.381E-03 0.402E-04 0.444E+02 0.662E+02 0.203E+02 -.488E+02 -.722E+02 -.223E+02 0.455E+01 0.604E+01 0.210E+01 -.130E-03 -.232E-03 -.140E-03 -.444E+02 0.662E+02 -.203E+02 0.488E+02 -.722E+02 0.223E+02 -.455E+01 0.604E+01 -.210E+01 0.130E-03 -.232E-03 0.140E-03 -.444E+02 -.662E+02 -.203E+02 0.488E+02 0.722E+02 0.223E+02 -.455E+01 -.604E+01 -.210E+01 0.130E-03 0.232E-03 0.140E-03 0.444E+02 -.662E+02 0.203E+02 -.488E+02 0.722E+02 -.223E+02 0.455E+01 -.604E+01 0.210E+01 -.130E-03 0.232E-03 -.140E-03 -.692E+02 -.230E+02 0.293E+02 0.767E+02 0.234E+02 -.309E+02 -.744E+01 -.432E+00 0.159E+01 -.768E-03 0.594E-05 0.606E-03 0.692E+02 -.230E+02 -.293E+02 -.767E+02 0.234E+02 0.309E+02 0.744E+01 -.432E+00 -.159E+01 0.768E-03 0.598E-05 -.606E-03 0.692E+02 0.230E+02 -.293E+02 -.767E+02 -.234E+02 0.309E+02 0.744E+01 0.432E+00 -.159E+01 0.768E-03 -.594E-05 -.606E-03 -.692E+02 0.230E+02 0.293E+02 0.767E+02 -.234E+02 -.309E+02 -.744E+01 0.432E+00 0.159E+01 -.768E-03 -.598E-05 0.606E-03 0.265E+01 -.478E+02 -.288E+02 -.392E+01 0.522E+02 0.355E+02 0.130E+01 -.441E+01 -.670E+01 0.532E-03 -.391E-03 0.418E-04 -.265E+01 -.478E+02 0.288E+02 0.392E+01 0.522E+02 -.355E+02 -.130E+01 -.441E+01 0.670E+01 -.532E-03 -.391E-03 -.418E-04 -.265E+01 0.478E+02 0.288E+02 0.392E+01 -.522E+02 -.355E+02 -.130E+01 0.441E+01 0.670E+01 -.532E-03 0.391E-03 -.418E-04 0.265E+01 0.478E+02 -.288E+02 -.392E+01 -.522E+02 0.355E+02 0.130E+01 0.441E+01 -.670E+01 0.532E-03 0.391E-03 0.418E-04 -.685E+02 0.395E+02 0.359E+02 0.756E+02 -.427E+02 -.385E+02 -.710E+01 0.318E+01 0.245E+01 -.121E-03 -.560E-04 0.186E-03 0.685E+02 0.395E+02 -.359E+02 -.756E+02 -.427E+02 0.385E+02 0.710E+01 0.318E+01 -.245E+01 0.121E-03 -.560E-04 -.186E-03 0.685E+02 -.395E+02 -.359E+02 -.756E+02 0.427E+02 0.385E+02 0.710E+01 -.318E+01 -.245E+01 0.121E-03 0.560E-04 -.186E-03 -.685E+02 -.395E+02 0.359E+02 0.756E+02 0.427E+02 -.385E+02 -.710E+01 -.318E+01 0.245E+01 -.121E-03 0.560E-04 0.186E-03 0.173E+02 0.488E+02 -.257E+02 -.203E+02 -.537E+02 0.315E+02 0.304E+01 0.486E+01 -.578E+01 0.383E-03 -.120E-03 0.231E-03 -.173E+02 0.488E+02 0.257E+02 0.203E+02 -.537E+02 -.315E+02 -.304E+01 0.486E+01 0.578E+01 -.383E-03 -.120E-03 -.231E-03 -.173E+02 -.488E+02 0.257E+02 0.203E+02 0.537E+02 -.315E+02 -.304E+01 -.486E+01 0.578E+01 -.383E-03 0.120E-03 -.231E-03 0.173E+02 -.488E+02 -.257E+02 -.203E+02 0.537E+02 0.315E+02 0.304E+01 -.486E+01 -.578E+01 0.383E-03 0.120E-03 0.231E-03 -.665E+01 0.802E+02 -.289E+01 0.775E+01 -.880E+02 0.227E+01 -.117E+01 0.771E+01 0.587E+00 0.241E-04 -.144E-03 0.156E-03 0.665E+01 0.802E+02 0.289E+01 -.775E+01 -.880E+02 -.227E+01 0.117E+01 0.771E+01 -.587E+00 -.240E-04 -.144E-03 -.156E-03 0.665E+01 -.802E+02 0.289E+01 -.775E+01 0.880E+02 -.227E+01 0.117E+01 -.771E+01 -.587E+00 -.241E-04 0.144E-03 -.156E-03 -.665E+01 -.802E+02 -.289E+01 0.775E+01 0.880E+02 0.227E+01 -.117E+01 -.771E+01 0.587E+00 0.240E-04 0.144E-03 0.156E-03 0.439E+02 -.851E+01 0.194E+02 -.507E+02 0.101E+02 -.234E+02 0.667E+01 -.159E+01 0.389E+01 -.187E-03 -.185E-03 0.157E-04 -.439E+02 -.851E+01 -.194E+02 0.507E+02 0.101E+02 0.234E+02 -.667E+01 -.159E+01 -.389E+01 0.187E-03 -.185E-03 -.156E-04 -.439E+02 0.851E+01 -.194E+02 0.507E+02 -.101E+02 0.234E+02 -.667E+01 0.159E+01 -.389E+01 0.187E-03 0.185E-03 -.157E-04 0.439E+02 0.851E+01 0.194E+02 -.507E+02 -.101E+02 -.234E+02 0.667E+01 0.159E+01 0.389E+01 -.187E-03 0.185E-03 0.156E-04 -.584E+02 -.215E-05 0.181E+02 0.654E+02 -.639E-12 -.208E+02 -.694E+01 -.169E-20 0.277E+01 0.461E-03 -.214E-07 -.240E-03 0.584E+02 0.215E-05 -.181E+02 -.654E+02 0.511E-12 0.208E+02 0.694E+01 0.169E-20 -.277E+01 -.461E-03 0.214E-07 0.240E-03 0.911E+01 -.673E-08 -.806E+02 -.921E+01 -.133E-11 0.888E+02 0.111E+00 0.000E+00 -.814E+01 0.403E-03 -.391E-07 0.501E-04 -.911E+01 0.673E-08 0.806E+02 0.921E+01 0.209E-11 -.888E+02 -.111E+00 0.000E+00 0.814E+01 -.403E-03 0.391E-07 -.501E-04 ----------------------------------------------------------------------------------------------- -.291E-10 -.488E-10 0.153E-09 0.385E-12 -.414E-13 -.270E-12 0.799E-14 0.195E-13 0.888E-14 0.121E-11 -.730E-11 -.151E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24589 0.00000 3.92091 -0.058328 0.000000 0.003819 5.40656 0.00000 5.40936 0.058328 0.000000 -0.003819 2.95565 0.00000 8.75522 -0.009742 0.000000 -0.012380 15.69680 0.00000 0.57505 0.009742 0.000000 0.012380 22.57541 5.03887 7.85527 0.009782 -0.004338 -0.015035 15.58580 5.03887 1.35967 -0.009782 -0.004338 0.015035 5.83142 3.10655 1.41734 -0.009782 0.004338 0.015035 12.82103 3.10655 7.91293 0.009782 0.004338 -0.015035 9.32622 0.00000 4.66513 0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.44903 4.07271 4.69397 0.000000 0.000000 -0.000000 14.20342 4.07271 4.63630 0.000000 0.000000 -0.000000 19.30068 4.05750 2.23821 -0.032849 -0.017200 0.026756 18.86054 4.05750 6.97673 0.032849 -0.017200 -0.026756 9.10615 4.08792 7.03439 0.032849 0.017200 -0.026756 9.54630 4.08792 2.29588 -0.032849 0.017200 0.026756 20.97319 5.41186 4.76838 0.115364 0.068771 -0.042917 17.18803 5.41186 4.44656 -0.115364 0.068771 0.042917 7.43365 2.73356 4.50423 -0.115364 -0.068771 0.042917 11.21880 2.73356 4.82604 0.115364 -0.068771 -0.042917 16.72756 2.73689 9.19811 0.062014 -0.043654 -0.118907 21.43366 2.73689 0.01683 -0.062014 -0.043654 0.118907 11.67928 5.40853 0.07449 -0.062014 0.043654 0.118907 6.97317 5.40853 9.25578 0.062014 0.043654 -0.118907 3.84989 0.00000 2.52769 0.016590 0.000000 0.020155 14.80256 0.00000 6.80258 -0.016590 0.000000 -0.020155 2.10460 0.00000 5.71003 -0.002030 0.000000 -0.049279 16.54785 0.00000 3.62024 0.002030 0.000000 0.049279 22.89593 6.35544 1.19799 0.028657 0.001043 -0.024593 15.26529 6.35544 8.01695 -0.028657 0.001043 0.024593 5.51091 1.78998 8.07462 -0.028657 -0.001043 0.024593 13.14154 1.78998 1.25565 0.028657 -0.001043 -0.024593 20.11677 3.79497 8.54130 -0.023662 0.048276 -0.024276 18.04445 3.79497 0.67364 0.023662 0.048276 0.024276 8.29006 4.35045 0.73130 0.023662 -0.048276 0.024276 10.36239 4.35045 8.59897 -0.023662 -0.048276 -0.024276 20.56661 4.34694 3.83980 -0.025776 -0.038481 -0.016074 17.59461 4.34694 5.37514 0.025776 -0.038481 0.016074 7.84023 3.79847 5.43281 0.025776 0.038481 0.016074 10.81222 3.79847 3.89746 -0.025776 0.038481 -0.016074 20.41399 5.16025 6.11674 -0.064584 0.007484 -0.002565 17.74722 5.16025 3.09820 0.064584 0.007484 0.002565 7.99284 2.98516 3.15587 0.064584 -0.007484 0.002565 10.65961 2.98516 6.17440 -0.064584 -0.007484 -0.002565 20.53414 6.74879 4.26287 -0.058734 -0.010471 -0.016243 17.62707 6.74879 4.95207 0.058734 -0.010471 0.016243 7.87269 1.39662 5.00973 0.058734 0.010471 0.016243 10.77976 1.39662 4.32054 -0.058734 0.010471 -0.016243 20.05231 1.40247 9.01162 0.044611 0.017279 -0.009517 18.10890 1.40247 0.20332 -0.044611 0.017279 0.009517 8.35452 6.74295 0.26098 -0.044611 -0.017279 0.009517 10.29793 6.74295 9.06929 0.044611 -0.017279 -0.009517 20.91053 3.03119 1.39036 0.064993 -0.096366 -0.034849 17.25068 3.03119 7.82458 -0.064993 -0.096366 0.034849 7.49630 5.11423 7.88225 -0.064993 0.096366 0.034849 11.15615 5.11423 1.44802 0.064993 0.096366 -0.034849 22.46387 5.47709 4.87007 -0.085518 -0.021510 -0.026832 15.69734 5.47709 4.34487 0.085518 -0.021510 0.026832 5.94296 2.66832 4.40254 0.085518 0.021510 0.026832 12.70949 2.66832 4.92773 -0.085518 0.021510 -0.026832 3.39373 2.68107 0.14489 0.055376 -0.005930 -0.008645 15.25872 2.68107 9.18538 -0.055376 -0.005930 0.008645 25.01310 5.46434 9.12772 -0.055376 0.005930 0.008645 13.14812 5.46434 0.08722 0.055376 0.005930 -0.008645 0.72141 0.00000 2.22567 -0.055456 0.000000 -0.120306 17.93104 0.00000 7.10460 0.055456 0.000000 0.120306 9.70221 0.00000 6.71257 -0.059694 0.000000 -0.008534 8.95024 0.00000 2.61770 0.059694 0.000000 0.008534 3.53949 2.85174 6.12069 -0.015342 -0.147899 0.091695 15.11296 2.85174 3.20958 0.015342 -0.147899 -0.091695 24.86735 5.29368 3.15192 0.015342 0.147899 -0.091695 13.29387 5.29368 6.06302 -0.015342 0.147899 0.091695 19.89453 5.87565 1.46683 0.055568 -0.001693 0.066090 18.26668 5.87565 7.74811 -0.055568 -0.001693 -0.066090 8.51230 2.26977 7.80577 -0.055568 0.001693 -0.066090 10.14015 2.26977 1.52450 0.055568 0.001693 0.066090 19.31733 2.19266 6.21518 0.048000 0.126744 -0.057491 18.84388 2.19266 2.99976 -0.048000 0.126744 0.057491 9.08950 5.95275 3.05742 -0.048000 -0.126744 0.057491 9.56295 5.95275 6.27285 0.048000 -0.126744 -0.057491 3.53770 3.00734 3.21296 0.064419 0.028695 0.019365 15.11475 3.00734 6.11731 -0.064419 0.028695 -0.019365 24.86914 5.13808 6.05964 -0.064419 -0.028695 -0.019365 13.29208 5.13808 3.15530 0.064419 -0.028695 0.019365 12.00091 0.00000 7.88743 -0.023457 0.000000 -0.002607 6.65154 0.00000 1.44284 0.023457 0.000000 0.002607 1.71177 0.00000 2.20733 0.111330 0.000000 -0.064273 16.94068 0.00000 7.12294 -0.111330 0.000000 0.064273 0.51648 0.00000 3.18439 0.052061 0.000000 -0.051492 18.13597 0.00000 6.14588 -0.052061 0.000000 0.051492 10.62585 0.00000 7.11491 0.098525 0.000000 -0.055717 8.02660 0.00000 2.21536 -0.098525 0.000000 0.055717 9.11187 0.00000 7.48747 0.045708 0.000000 -0.018872 9.54057 0.00000 1.84280 -0.045708 0.000000 0.018872 4.18306 2.50192 6.81399 -0.046551 0.022601 -0.064776 14.46939 2.50192 2.51628 0.046551 0.022601 0.064776 24.22378 5.64349 2.45861 0.046551 -0.022601 0.064776 13.93744 5.64349 6.75633 -0.046551 -0.022601 -0.064776 2.97987 2.07888 5.86596 0.091130 0.069407 0.001680 15.67258 2.07888 3.46431 -0.091130 0.069407 -0.001680 25.42696 6.06654 3.40665 -0.091130 -0.069407 -0.001680 12.73425 6.06654 5.80829 0.091130 -0.069407 0.001680 20.86890 5.94146 1.28520 0.015596 -0.037044 -0.038623 17.29232 5.94146 7.92974 -0.015596 -0.037044 0.038623 7.53793 2.20396 7.98740 -0.015596 0.037044 0.038623 11.11452 2.20396 1.34287 0.015596 0.037044 -0.038623 19.76195 6.41169 2.27862 0.034855 -0.000390 -0.002854 18.39926 6.41169 6.93632 -0.034855 -0.000390 0.002854 8.64488 1.73373 6.99399 -0.034855 0.000390 0.002854 10.00757 1.73373 2.33628 0.034855 0.000390 -0.002854 20.17270 1.80295 5.94110 0.012398 -0.011324 -0.051502 17.98851 1.80295 3.27384 -0.012398 -0.011324 0.051502 8.23413 6.34247 3.33151 -0.012398 0.011324 0.051502 10.41832 6.34247 5.99876 0.012398 0.011324 -0.051502 18.97279 1.59243 6.91075 -0.000302 -0.011615 -0.035722 19.18842 1.59243 2.30419 0.000302 -0.011615 0.035722 9.43404 6.55299 2.36186 0.000302 0.011615 0.035722 9.21841 6.55299 6.96841 -0.000302 0.011615 -0.035722 3.67510 2.03334 3.13162 -0.029812 0.007354 -0.024998 14.97734 2.03334 6.19864 0.029812 0.007354 0.024998 24.73173 6.11208 6.14098 0.029812 -0.007354 0.024998 13.42949 6.11208 3.07396 -0.029812 -0.007354 -0.024998 22.20910 3.18961 2.60543 -0.077573 0.014884 -0.056173 15.95211 3.18961 6.60951 0.077573 0.014884 0.056173 6.19773 4.95580 6.66718 0.077573 -0.014884 0.056173 12.45472 4.95580 2.66309 -0.077573 -0.014884 -0.056173 12.93406 0.00000 7.54729 0.013852 0.000000 0.047584 5.71839 0.00000 1.78298 -0.013852 0.000000 -0.047584 12.01575 0.00000 8.86817 0.012193 0.000000 0.026459 6.63670 0.00000 0.46210 -0.012193 0.000000 -0.026459 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3385217337 eV energy without entropy= -688.3385217337 energy(sigma->0) = -688.33852173 d Force = 0.1294421E-01[ 0.110E-01, 0.148E-01] d Energy = 0.1347420E-01-0.530E-03 d Force =-0.1172754E+01[-0.117E+01,-0.118E+01] d Ewald =-0.1721660E+01 0.549E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013474 1 .order -0.013436 -0.015325 -0.011547 (g-gl).g = 0.776E-01 g.g = 0.713E-01 gl.gl = 0.596E-01 g(Force) = 0.703E-01 g(Stress)= 0.105E-02 ortho = 0.216E-02 gamma = 1.30203 trial = 0.20674 opt step = 0.82696 (harmonic = 0.83878) maximal distance =0.04039015 next E = -688.356135 (d E = -0.03109) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2103780E-01 (-0.2212269E+01) number of electron 559.9999995 magnetization augmentation part 35.1778366 magnetization free energy = -0.675940248633E+03 energy without entropy= -0.675940248633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4380091E-01 (-0.5130957E-01) number of electron 559.9999995 magnetization augmentation part 35.1644089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9331 0.9331 free energy = -0.675984049547E+03 energy without entropy= -0.675984049547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3063250E-02 (-0.9987189E-03) number of electron 559.9999995 magnetization augmentation part 35.1601128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5473 1.0054 2.0893 free energy = -0.675980986298E+03 energy without entropy= -0.675980986298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.5347334E-03 (-0.9513108E-03) number of electron 559.9999995 magnetization augmentation part 35.1617122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 2.2927 0.9183 0.9183 free energy = -0.675980451564E+03 energy without entropy= -0.675980451564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1927243E-04 (-0.1569805E-03) number of electron 559.9999995 magnetization augmentation part 35.1622616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3437 2.4560 1.0429 1.0429 0.8329 free energy = -0.675980432292E+03 energy without entropy= -0.675980432292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.2673998E-04 (-0.5439991E-04) number of electron 559.9999995 magnetization augmentation part 35.1619987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2993 2.4608 1.0594 1.0594 0.9585 0.9585 free energy = -0.675980405552E+03 energy without entropy= -0.675980405552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1254040E-04 (-0.5160096E-05) number of electron 559.9999995 magnetization augmentation part 35.1622427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 2.6450 1.3516 1.3516 0.7996 0.9382 0.9382 free energy = -0.675980393012E+03 energy without entropy= -0.675980393012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.9846917E-06 (-0.1289108E-05) number of electron 559.9999995 magnetization augmentation part 35.1622427 magnetization free energy = -0.675980392027E+03 energy without entropy= -0.675980392027E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2894 2 -35.2894 3 -35.0476 4 -35.0476 5 -34.8690 6 -34.8690 7 -34.8690 8 -34.8690 9 -39.0344 10 -39.6155 11 -38.8354 12 -38.8354 13 -38.7622 14 -38.7622 15 -38.7622 16 -38.7622 17 -94.9120 18 -94.9120 19 -94.9120 20 -94.9120 21 -94.7741 22 -94.7741 23 -94.7741 24 -94.7741 25 -93.8840 26 -93.8840 27 -93.5201 28 -93.5201 29 -93.2005 30 -93.2005 31 -93.2005 32 -93.2005 33 -74.2925 34 -74.2925 35 -74.2925 36 -74.2925 37 -74.3932 38 -74.3932 39 -74.3932 40 -74.3932 41 -74.4346 42 -74.4346 43 -74.4346 44 -74.4346 45 -74.5659 46 -74.5659 47 -74.5659 48 -74.5659 49 -74.5193 50 -74.5193 51 -74.5193 52 -74.5193 53 -74.4403 54 -74.4403 55 -74.4403 56 -74.4403 57 -74.5008 58 -74.5008 59 -74.5008 60 -74.5008 61 -74.0891 62 -74.0891 63 -74.0891 64 -74.0891 65 -75.6819 66 -75.6819 67 -75.1439 68 -75.1439 69 -75.1015 70 -75.1015 71 -75.1015 72 -75.1015 73 -74.7087 74 -74.7087 75 -74.7087 76 -74.7087 77 -74.9898 78 -74.9898 79 -74.9898 80 -74.9898 81 -74.9470 82 -74.9470 83 -74.9470 84 -74.9470 85 -75.1228 86 -75.1228 87 -38.8628 88 -38.8628 89 -39.4380 90 -39.4380 91 -38.0295 92 -38.0295 93 -39.2565 94 -39.2565 95 -38.1646 96 -38.1646 97 -38.1646 98 -38.1646 99 -38.7280 100 -38.7280 101 -38.7280 102 -38.7280 103 -38.0434 104 -38.0434 105 -38.0434 106 -38.0434 107 -38.5483 108 -38.5483 109 -38.5483 110 -38.5483 111 -38.6617 112 -38.6618 113 -38.6617 114 -38.6618 115 -38.6719 116 -38.6719 117 -38.6719 118 -38.6719 119 -38.5450 120 -38.5450 121 -38.5450 122 -38.5450 123 -38.1768 124 -38.1767 125 -38.1768 126 -38.1767 127 -38.5859 128 -38.5859 129 -38.7708 130 -38.7708 E-fermi : -0.1774 XC(G=0): -8.6205 alpha+bet : -7.8500 Fermi energy: -0.1773890027 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0129 2.00000 2 -28.0129 2.00000 3 -27.7861 2.00000 4 -27.7861 2.00000 5 -27.6057 2.00000 6 -27.6056 2.00000 7 -27.5987 2.00000 8 -27.5986 2.00000 9 -23.4096 2.00000 10 -23.3995 2.00000 11 -23.3444 2.00000 12 -23.3412 2.00000 13 -23.1825 2.00000 14 -23.1751 2.00000 15 -23.1202 2.00000 16 -23.1141 2.00000 17 -20.4107 2.00000 18 -20.4011 2.00000 19 -20.1152 2.00000 20 -20.0993 2.00000 21 -19.8161 2.00000 22 -19.8122 2.00000 23 -19.7547 2.00000 24 -19.7414 2.00000 25 -19.7119 2.00000 26 -19.7019 2.00000 27 -19.6850 2.00000 28 -19.6630 2.00000 29 -19.6523 2.00000 30 -19.6501 2.00000 31 -19.6491 2.00000 32 -19.6121 2.00000 33 -19.5851 2.00000 34 -19.5760 2.00000 35 -19.5247 2.00000 36 -19.5154 2.00000 37 -19.3636 2.00000 38 -19.3563 2.00000 39 -19.2307 2.00000 40 -19.2020 2.00000 41 -19.1669 2.00000 42 -19.1577 2.00000 43 -19.1214 2.00000 44 -19.1088 2.00000 45 -19.1053 2.00000 46 -19.0999 2.00000 47 -19.0944 2.00000 48 -19.0743 2.00000 49 -19.0583 2.00000 50 -19.0536 2.00000 51 -19.0130 2.00000 52 -19.0120 2.00000 53 -18.9857 2.00000 54 -18.9531 2.00000 55 -18.9447 2.00000 56 -18.9264 2.00000 57 -18.9080 2.00000 58 -18.9047 2.00000 59 -18.8719 2.00000 60 -18.8600 2.00000 61 -18.8181 2.00000 62 -18.8100 2.00000 63 -13.5506 2.00000 64 -13.5495 2.00000 65 -13.0705 2.00000 66 -13.0701 2.00000 67 -12.9523 2.00000 68 -12.9500 2.00000 69 -12.8206 2.00000 70 -12.8195 2.00000 71 -11.5329 2.00000 72 -11.5328 2.00000 73 -11.5141 2.00000 74 -11.5118 2.00000 75 -11.4880 2.00000 76 -11.4880 2.00000 77 -11.3231 2.00000 78 -11.3216 2.00000 79 -11.2900 2.00000 80 -11.2867 2.00000 81 -11.2791 2.00000 82 -11.2773 2.00000 83 -11.2018 2.00000 84 -11.1958 2.00000 85 -11.1574 2.00000 86 -11.1525 2.00000 87 -11.1216 2.00000 88 -11.1197 2.00000 89 -11.1063 2.00000 90 -11.1046 2.00000 91 -11.1036 2.00000 92 -11.1001 2.00000 93 -11.0874 2.00000 94 -11.0874 2.00000 95 -9.4808 2.00000 96 -9.2904 2.00000 97 -9.2406 2.00000 98 -9.1747 2.00000 99 -9.0544 2.00000 100 -8.8790 2.00000 101 -8.8511 2.00000 102 -8.7222 2.00000 103 -8.2122 2.00000 104 -8.1882 2.00000 105 -8.0241 2.00000 106 -7.9989 2.00000 107 -7.7686 2.00000 108 -7.7602 2.00000 109 -7.7568 2.00000 110 -7.6917 2.00000 111 -7.6183 2.00000 112 -7.6075 2.00000 113 -7.5331 2.00000 114 -7.5166 2.00000 115 -7.5038 2.00000 116 -7.4747 2.00000 117 -7.4634 2.00000 118 -7.4277 2.00000 119 -7.3727 2.00000 120 -7.3573 2.00000 121 -7.3080 2.00000 122 -7.2883 2.00000 123 -7.2294 2.00000 124 -7.1066 2.00000 125 -7.0269 2.00000 126 -7.0215 2.00000 127 -6.9754 2.00000 128 -6.9199 2.00000 129 -6.8276 2.00000 130 -6.7491 2.00000 131 -6.6208 2.00000 132 -6.6136 2.00000 133 -6.6039 2.00000 134 -6.5840 2.00000 135 -6.5659 2.00000 136 -6.4803 2.00000 137 -6.4404 2.00000 138 -6.3568 2.00000 139 -6.3106 2.00000 140 -6.2568 2.00000 141 -6.2523 2.00000 142 -6.2182 2.00000 143 -6.1435 2.00000 144 -6.1327 2.00000 145 -6.0195 2.00000 146 -6.0001 2.00000 147 -5.8229 2.00000 148 -5.7759 2.00000 149 -5.4976 2.00000 150 -5.4803 2.00000 151 -5.3446 2.00000 152 -5.3200 2.00000 153 -5.3183 2.00000 154 -5.2561 2.00000 155 -4.9647 2.00000 156 -4.8918 2.00000 157 -4.8787 2.00000 158 -4.7111 2.00000 159 -4.6332 2.00000 160 -4.5928 2.00000 161 -4.5630 2.00000 162 -4.4546 2.00000 163 -4.4518 2.00000 164 -4.2968 2.00000 165 -4.2824 2.00000 166 -4.2573 2.00000 167 -4.1006 2.00000 168 -4.0795 2.00000 169 -3.8771 2.00000 170 -3.7350 2.00000 171 -3.6516 2.00000 172 -3.6387 2.00000 173 -3.5329 2.00000 174 -3.5310 2.00000 175 -3.5114 2.00000 176 -3.4947 2.00000 177 -3.4793 2.00000 178 -3.4309 2.00000 179 -3.4227 2.00000 180 -3.4200 2.00000 181 -3.3733 2.00000 182 -3.3222 2.00000 183 -3.2799 2.00000 184 -3.2725 2.00000 185 -3.2585 2.00000 186 -3.2396 2.00000 187 -3.1897 2.00000 188 -3.1385 2.00000 189 -3.1280 2.00000 190 -3.0803 2.00000 191 -3.0253 2.00000 192 -3.0247 2.00000 193 -3.0110 2.00000 194 -3.0065 2.00000 195 -2.9706 2.00000 196 -2.9171 2.00000 197 -2.8871 2.00000 198 -2.8556 2.00000 199 -2.8307 2.00000 200 -2.7955 2.00000 201 -2.7732 2.00000 202 -2.6932 2.00000 203 -2.6316 2.00000 204 -2.6212 2.00000 205 -2.6049 2.00000 206 -2.5827 2.00000 207 -2.5784 2.00000 208 -2.5061 2.00000 209 -2.4667 2.00000 210 -2.4230 2.00000 211 -2.3888 2.00000 212 -2.3293 2.00000 213 -2.3127 2.00000 214 -2.3063 2.00000 215 -2.2844 2.00000 216 -2.2725 2.00000 217 -2.2340 2.00000 218 -2.1819 2.00000 219 -2.0638 2.00000 220 -2.0523 2.00000 221 -2.0358 2.00000 222 -1.9722 2.00000 223 -1.8588 2.00000 224 -1.8330 2.00000 225 -1.8012 2.00000 226 -1.7893 2.00000 227 -1.7654 2.00000 228 -1.7463 2.00000 229 -1.6977 2.00000 230 -1.6914 2.00000 231 -1.6584 2.00000 232 -1.6352 2.00000 233 -1.6032 2.00000 234 -1.5861 2.00000 235 -1.5840 2.00000 236 -1.5034 2.00000 237 -1.5022 2.00000 238 -1.4315 2.00000 239 -1.4004 2.00000 240 -1.3669 2.00000 241 -1.3652 2.00000 242 -1.3369 2.00000 243 -1.2568 2.00000 244 -1.2541 2.00000 245 -1.1984 2.00000 246 -1.1542 2.00000 247 -1.1441 2.00000 248 -1.1333 2.00000 249 -1.0980 2.00000 250 -1.0864 2.00000 251 -1.0434 2.00000 252 -1.0260 2.00000 253 -1.0196 2.00000 254 -1.0156 2.00000 255 -0.9969 2.00000 256 -0.9656 2.00000 257 -0.9550 2.00000 258 -0.9469 2.00000 259 -0.9382 2.00000 260 -0.9157 2.00000 261 -0.9119 2.00000 262 -0.8989 2.00000 263 -0.8892 2.00000 264 -0.8595 2.00000 265 -0.8518 2.00000 266 -0.8392 2.00000 267 -0.8003 2.00000 268 -0.7895 2.00000 269 -0.7735 2.00000 270 -0.7724 2.00000 271 -0.7512 2.00000 272 -0.7438 2.00000 273 -0.7019 2.00000 274 -0.7016 2.00000 275 -0.6283 2.00000 276 -0.5994 2.00000 277 -0.5895 2.00000 278 -0.5853 2.00000 279 -0.4768 2.00000 280 -0.4584 2.00000 281 4.5544 0.00000 282 5.5789 0.00000 283 5.8107 0.00000 284 6.2177 0.00000 285 6.3640 0.00000 286 6.5051 0.00000 287 6.5315 0.00000 288 6.6317 0.00000 289 6.6808 0.00000 290 6.7436 0.00000 291 6.9934 0.00000 292 7.0040 0.00000 293 7.0499 0.00000 294 7.1497 0.00000 295 7.2434 0.00000 296 7.2902 0.00000 297 7.3638 0.00000 298 7.3996 0.00000 299 7.4610 0.00000 300 7.5503 0.00000 301 7.6356 0.00000 302 7.6940 0.00000 303 7.7059 0.00000 304 7.7390 0.00000 305 7.7460 0.00000 306 7.8221 0.00000 307 7.8722 0.00000 308 7.8945 0.00000 309 7.9335 0.00000 310 7.9554 0.00000 311 7.9788 0.00000 312 8.0492 0.00000 313 8.0497 0.00000 314 8.0660 0.00000 315 8.1646 0.00000 316 8.1810 0.00000 317 8.1819 0.00000 318 8.1825 0.00000 319 8.1919 0.00000 320 8.1971 0.00000 321 8.2381 0.00000 322 8.2781 0.00000 323 8.3880 0.00000 324 8.4074 0.00000 325 8.4277 0.00000 326 8.4474 0.00000 327 8.4817 0.00000 328 8.4883 0.00000 329 8.5123 0.00000 330 8.6418 0.00000 331 8.6943 0.00000 332 8.7086 0.00000 333 8.7144 0.00000 334 8.7338 0.00000 335 8.7594 0.00000 336 8.8090 0.00000 337 8.8096 0.00000 338 8.8196 0.00000 339 8.8274 0.00000 340 8.8668 0.00000 341 8.8974 0.00000 342 8.9545 0.00000 343 8.9886 0.00000 344 9.0159 0.00000 345 9.0525 0.00000 346 9.0618 0.00000 347 9.0618 0.00000 348 9.0697 0.00000 349 9.0997 0.00000 350 9.1492 0.00000 351 9.1709 0.00000 352 9.2171 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0129 2.00000 2 -28.0129 2.00000 3 -27.7861 2.00000 4 -27.7861 2.00000 5 -27.6057 2.00000 6 -27.6057 2.00000 7 -27.5986 2.00000 8 -27.5986 2.00000 9 -23.4087 2.00000 10 -23.4004 2.00000 11 -23.3453 2.00000 12 -23.3403 2.00000 13 -23.1831 2.00000 14 -23.1746 2.00000 15 -23.1195 2.00000 16 -23.1147 2.00000 17 -20.4106 2.00000 18 -20.4011 2.00000 19 -20.1152 2.00000 20 -20.0994 2.00000 21 -19.8144 2.00000 22 -19.8140 2.00000 23 -19.7517 2.00000 24 -19.7453 2.00000 25 -19.7101 2.00000 26 -19.7064 2.00000 27 -19.6758 2.00000 28 -19.6584 2.00000 29 -19.6582 2.00000 30 -19.6508 2.00000 31 -19.6458 2.00000 32 -19.6280 2.00000 33 -19.5783 2.00000 34 -19.5743 2.00000 35 -19.5230 2.00000 36 -19.5157 2.00000 37 -19.3621 2.00000 38 -19.3577 2.00000 39 -19.2293 2.00000 40 -19.2078 2.00000 41 -19.1713 2.00000 42 -19.1513 2.00000 43 -19.1160 2.00000 44 -19.1093 2.00000 45 -19.1082 2.00000 46 -19.1069 2.00000 47 -19.0799 2.00000 48 -19.0785 2.00000 49 -19.0681 2.00000 50 -19.0435 2.00000 51 -19.0199 2.00000 52 -19.0095 2.00000 53 -18.9851 2.00000 54 -18.9527 2.00000 55 -18.9451 2.00000 56 -18.9276 2.00000 57 -18.9064 2.00000 58 -18.9056 2.00000 59 -18.8707 2.00000 60 -18.8610 2.00000 61 -18.8190 2.00000 62 -18.8093 2.00000 63 -13.5501 2.00000 64 -13.5500 2.00000 65 -13.0707 2.00000 66 -13.0698 2.00000 67 -12.9516 2.00000 68 -12.9507 2.00000 69 -12.8204 2.00000 70 -12.8195 2.00000 71 -11.5332 2.00000 72 -11.5327 2.00000 73 -11.5134 2.00000 74 -11.5125 2.00000 75 -11.4881 2.00000 76 -11.4879 2.00000 77 -11.3224 2.00000 78 -11.3223 2.00000 79 -11.2894 2.00000 80 -11.2885 2.00000 81 -11.2784 2.00000 82 -11.2777 2.00000 83 -11.1990 2.00000 84 -11.1988 2.00000 85 -11.1548 2.00000 86 -11.1547 2.00000 87 -11.1207 2.00000 88 -11.1207 2.00000 89 -11.1063 2.00000 90 -11.1057 2.00000 91 -11.1017 2.00000 92 -11.1014 2.00000 93 -11.0875 2.00000 94 -11.0874 2.00000 95 -9.4336 2.00000 96 -9.3936 2.00000 97 -9.1991 2.00000 98 -9.1405 2.00000 99 -9.0279 2.00000 100 -8.9548 2.00000 101 -8.8005 2.00000 102 -8.7484 2.00000 103 -8.2123 2.00000 104 -8.1893 2.00000 105 -8.0223 2.00000 106 -7.9964 2.00000 107 -7.7666 2.00000 108 -7.7645 2.00000 109 -7.7488 2.00000 110 -7.6981 2.00000 111 -7.6143 2.00000 112 -7.6079 2.00000 113 -7.5157 2.00000 114 -7.5070 2.00000 115 -7.4934 2.00000 116 -7.4774 2.00000 117 -7.4529 2.00000 118 -7.4505 2.00000 119 -7.3803 2.00000 120 -7.3536 2.00000 121 -7.3138 2.00000 122 -7.2487 2.00000 123 -7.2300 2.00000 124 -7.1351 2.00000 125 -7.1029 2.00000 126 -7.0168 2.00000 127 -6.9919 2.00000 128 -6.9384 2.00000 129 -6.7220 2.00000 130 -6.7073 2.00000 131 -6.6949 2.00000 132 -6.6415 2.00000 133 -6.5828 2.00000 134 -6.5708 2.00000 135 -6.5101 2.00000 136 -6.4887 2.00000 137 -6.4501 2.00000 138 -6.4145 2.00000 139 -6.2880 2.00000 140 -6.2702 2.00000 141 -6.2369 2.00000 142 -6.2292 2.00000 143 -6.1360 2.00000 144 -6.1348 2.00000 145 -6.0245 2.00000 146 -5.9915 2.00000 147 -5.8147 2.00000 148 -5.7858 2.00000 149 -5.4860 2.00000 150 -5.4799 2.00000 151 -5.3445 2.00000 152 -5.3337 2.00000 153 -5.3216 2.00000 154 -5.2579 2.00000 155 -4.9255 2.00000 156 -4.9176 2.00000 157 -4.8230 2.00000 158 -4.7764 2.00000 159 -4.6511 2.00000 160 -4.5641 2.00000 161 -4.5317 2.00000 162 -4.4812 2.00000 163 -4.4552 2.00000 164 -4.3076 2.00000 165 -4.2720 2.00000 166 -4.2687 2.00000 167 -4.1060 2.00000 168 -4.0727 2.00000 169 -3.8859 2.00000 170 -3.7384 2.00000 171 -3.6346 2.00000 172 -3.6263 2.00000 173 -3.5684 2.00000 174 -3.5292 2.00000 175 -3.5053 2.00000 176 -3.5023 2.00000 177 -3.4593 2.00000 178 -3.4534 2.00000 179 -3.4411 2.00000 180 -3.4399 2.00000 181 -3.3424 2.00000 182 -3.3405 2.00000 183 -3.2835 2.00000 184 -3.2486 2.00000 185 -3.2178 2.00000 186 -3.2070 2.00000 187 -3.1821 2.00000 188 -3.1576 2.00000 189 -3.1268 2.00000 190 -3.1114 2.00000 191 -3.0473 2.00000 192 -3.0296 2.00000 193 -3.0124 2.00000 194 -2.9601 2.00000 195 -2.9534 2.00000 196 -2.9355 2.00000 197 -2.9129 2.00000 198 -2.9051 2.00000 199 -2.8353 2.00000 200 -2.7929 2.00000 201 -2.7086 2.00000 202 -2.6916 2.00000 203 -2.6303 2.00000 204 -2.6230 2.00000 205 -2.6085 2.00000 206 -2.6063 2.00000 207 -2.5295 2.00000 208 -2.5130 2.00000 209 -2.4665 2.00000 210 -2.4281 2.00000 211 -2.3634 2.00000 212 -2.3593 2.00000 213 -2.3025 2.00000 214 -2.2977 2.00000 215 -2.2758 2.00000 216 -2.2673 2.00000 217 -2.2399 2.00000 218 -2.2123 2.00000 219 -2.0705 2.00000 220 -2.0446 2.00000 221 -2.0297 2.00000 222 -1.9983 2.00000 223 -1.8515 2.00000 224 -1.8138 2.00000 225 -1.8091 2.00000 226 -1.7670 2.00000 227 -1.7667 2.00000 228 -1.7260 2.00000 229 -1.7050 2.00000 230 -1.6945 2.00000 231 -1.6625 2.00000 232 -1.6578 2.00000 233 -1.6097 2.00000 234 -1.5798 2.00000 235 -1.5517 2.00000 236 -1.5441 2.00000 237 -1.4993 2.00000 238 -1.4345 2.00000 239 -1.4076 2.00000 240 -1.3750 2.00000 241 -1.3384 2.00000 242 -1.3348 2.00000 243 -1.2696 2.00000 244 -1.2605 2.00000 245 -1.2259 2.00000 246 -1.1551 2.00000 247 -1.1352 2.00000 248 -1.1101 2.00000 249 -1.0900 2.00000 250 -1.0682 2.00000 251 -1.0641 2.00000 252 -1.0383 2.00000 253 -1.0224 2.00000 254 -1.0143 2.00000 255 -0.9941 2.00000 256 -0.9750 2.00000 257 -0.9596 2.00000 258 -0.9429 2.00000 259 -0.9194 2.00000 260 -0.9139 2.00000 261 -0.9072 2.00000 262 -0.9026 2.00000 263 -0.8776 2.00000 264 -0.8632 2.00000 265 -0.8254 2.00000 266 -0.8232 2.00000 267 -0.8164 2.00000 268 -0.7991 2.00000 269 -0.7943 2.00000 270 -0.7788 2.00000 271 -0.7463 2.00000 272 -0.7379 2.00000 273 -0.7223 2.00000 274 -0.7049 2.00000 275 -0.6505 2.00000 276 -0.5967 2.00000 277 -0.5846 2.00000 278 -0.5585 2.00000 279 -0.4817 2.00000 280 -0.4672 2.00000 281 4.8777 0.00000 282 5.0635 0.00000 283 5.9339 0.00000 284 6.1062 0.00000 285 6.3710 0.00000 286 6.4315 0.00000 287 6.5207 0.00000 288 6.6365 0.00000 289 6.7359 0.00000 290 6.9028 0.00000 291 6.9641 0.00000 292 7.0926 0.00000 293 7.1796 0.00000 294 7.2087 0.00000 295 7.2795 0.00000 296 7.3260 0.00000 297 7.3607 0.00000 298 7.4501 0.00000 299 7.4842 0.00000 300 7.5293 0.00000 301 7.5788 0.00000 302 7.6271 0.00000 303 7.6794 0.00000 304 7.6826 0.00000 305 7.7366 0.00000 306 7.7611 0.00000 307 7.8551 0.00000 308 7.9002 0.00000 309 7.9303 0.00000 310 7.9572 0.00000 311 7.9712 0.00000 312 8.0084 0.00000 313 8.0467 0.00000 314 8.0871 0.00000 315 8.1094 0.00000 316 8.1449 0.00000 317 8.1473 0.00000 318 8.1946 0.00000 319 8.2025 0.00000 320 8.2404 0.00000 321 8.2687 0.00000 322 8.2858 0.00000 323 8.3989 0.00000 324 8.4166 0.00000 325 8.4634 0.00000 326 8.4703 0.00000 327 8.4995 0.00000 328 8.5053 0.00000 329 8.5381 0.00000 330 8.5523 0.00000 331 8.5894 0.00000 332 8.6519 0.00000 333 8.7093 0.00000 334 8.7387 0.00000 335 8.7399 0.00000 336 8.7966 0.00000 337 8.8142 0.00000 338 8.8198 0.00000 339 8.8674 0.00000 340 8.8799 0.00000 341 8.9053 0.00000 342 8.9527 0.00000 343 8.9568 0.00000 344 9.0014 0.00000 345 9.0520 0.00000 346 9.0790 0.00000 347 9.0945 0.00000 348 9.1342 0.00000 349 9.1497 0.00000 350 9.1694 0.00000 351 9.1837 0.00000 352 9.2040 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0129 2.00000 2 -28.0129 2.00000 3 -27.7861 2.00000 4 -27.7861 2.00000 5 -27.6057 2.00000 6 -27.6056 2.00000 7 -27.5987 2.00000 8 -27.5986 2.00000 9 -23.4078 2.00000 10 -23.4013 2.00000 11 -23.3464 2.00000 12 -23.3393 2.00000 13 -23.1837 2.00000 14 -23.1740 2.00000 15 -23.1189 2.00000 16 -23.1154 2.00000 17 -20.4106 2.00000 18 -20.4012 2.00000 19 -20.1152 2.00000 20 -20.0993 2.00000 21 -19.8144 2.00000 22 -19.8142 2.00000 23 -19.7487 2.00000 24 -19.7478 2.00000 25 -19.7137 2.00000 26 -19.7065 2.00000 27 -19.6744 2.00000 28 -19.6672 2.00000 29 -19.6478 2.00000 30 -19.6470 2.00000 31 -19.6405 2.00000 32 -19.6374 2.00000 33 -19.5822 2.00000 34 -19.5689 2.00000 35 -19.5239 2.00000 36 -19.5167 2.00000 37 -19.3608 2.00000 38 -19.3585 2.00000 39 -19.2270 2.00000 40 -19.2124 2.00000 41 -19.1774 2.00000 42 -19.1432 2.00000 43 -19.1168 2.00000 44 -19.1095 2.00000 45 -19.1075 2.00000 46 -19.1001 2.00000 47 -19.0962 2.00000 48 -19.0746 2.00000 49 -19.0574 2.00000 50 -19.0438 2.00000 51 -19.0237 2.00000 52 -19.0127 2.00000 53 -18.9845 2.00000 54 -18.9523 2.00000 55 -18.9433 2.00000 56 -18.9282 2.00000 57 -18.9073 2.00000 58 -18.9054 2.00000 59 -18.8694 2.00000 60 -18.8620 2.00000 61 -18.8201 2.00000 62 -18.8086 2.00000 63 -13.5505 2.00000 64 -13.5496 2.00000 65 -13.0710 2.00000 66 -13.0696 2.00000 67 -12.9514 2.00000 68 -12.9508 2.00000 69 -12.8212 2.00000 70 -12.8185 2.00000 71 -11.5335 2.00000 72 -11.5326 2.00000 73 -11.5131 2.00000 74 -11.5127 2.00000 75 -11.4881 2.00000 76 -11.4879 2.00000 77 -11.3230 2.00000 78 -11.3217 2.00000 79 -11.2892 2.00000 80 -11.2882 2.00000 81 -11.2786 2.00000 82 -11.2784 2.00000 83 -11.2021 2.00000 84 -11.1950 2.00000 85 -11.1568 2.00000 86 -11.1540 2.00000 87 -11.1220 2.00000 88 -11.1192 2.00000 89 -11.1060 2.00000 90 -11.1053 2.00000 91 -11.1042 2.00000 92 -11.0995 2.00000 93 -11.0877 2.00000 94 -11.0873 2.00000 95 -9.4821 2.00000 96 -9.2767 2.00000 97 -9.2190 2.00000 98 -9.1414 2.00000 99 -9.0864 2.00000 100 -8.9295 2.00000 101 -8.9032 2.00000 102 -8.6504 2.00000 103 -8.2121 2.00000 104 -8.1940 2.00000 105 -8.0251 2.00000 106 -7.9952 2.00000 107 -7.7717 2.00000 108 -7.7549 2.00000 109 -7.7483 2.00000 110 -7.7108 2.00000 111 -7.6346 2.00000 112 -7.5487 2.00000 113 -7.5142 2.00000 114 -7.5121 2.00000 115 -7.4986 2.00000 116 -7.4772 2.00000 117 -7.4738 2.00000 118 -7.4524 2.00000 119 -7.3616 2.00000 120 -7.3569 2.00000 121 -7.3203 2.00000 122 -7.2694 2.00000 123 -7.2672 2.00000 124 -7.1126 2.00000 125 -7.0860 2.00000 126 -7.0047 2.00000 127 -6.9945 2.00000 128 -6.8872 2.00000 129 -6.8278 2.00000 130 -6.7648 2.00000 131 -6.6082 2.00000 132 -6.5948 2.00000 133 -6.5915 2.00000 134 -6.5330 2.00000 135 -6.5211 2.00000 136 -6.4949 2.00000 137 -6.4578 2.00000 138 -6.4558 2.00000 139 -6.2962 2.00000 140 -6.2555 2.00000 141 -6.2364 2.00000 142 -6.2182 2.00000 143 -6.1485 2.00000 144 -6.1281 2.00000 145 -6.0345 2.00000 146 -5.9783 2.00000 147 -5.8071 2.00000 148 -5.7962 2.00000 149 -5.4793 2.00000 150 -5.4719 2.00000 151 -5.3891 2.00000 152 -5.3484 2.00000 153 -5.2724 2.00000 154 -5.2577 2.00000 155 -4.9461 2.00000 156 -4.8981 2.00000 157 -4.8156 2.00000 158 -4.7367 2.00000 159 -4.7126 2.00000 160 -4.5462 2.00000 161 -4.5241 2.00000 162 -4.5200 2.00000 163 -4.4208 2.00000 164 -4.3234 2.00000 165 -4.2894 2.00000 166 -4.2639 2.00000 167 -4.0901 2.00000 168 -4.0754 2.00000 169 -3.8913 2.00000 170 -3.7167 2.00000 171 -3.6540 2.00000 172 -3.6359 2.00000 173 -3.5593 2.00000 174 -3.5392 2.00000 175 -3.5301 2.00000 176 -3.4840 2.00000 177 -3.4611 2.00000 178 -3.4514 2.00000 179 -3.4442 2.00000 180 -3.4268 2.00000 181 -3.3569 2.00000 182 -3.3282 2.00000 183 -3.2689 2.00000 184 -3.2686 2.00000 185 -3.2541 2.00000 186 -3.2051 2.00000 187 -3.1678 2.00000 188 -3.1584 2.00000 189 -3.1259 2.00000 190 -3.0941 2.00000 191 -3.0195 2.00000 192 -3.0178 2.00000 193 -3.0175 2.00000 194 -2.9748 2.00000 195 -2.9484 2.00000 196 -2.9446 2.00000 197 -2.9066 2.00000 198 -2.8961 2.00000 199 -2.8071 2.00000 200 -2.7936 2.00000 201 -2.7104 2.00000 202 -2.6528 2.00000 203 -2.6314 2.00000 204 -2.6235 2.00000 205 -2.6168 2.00000 206 -2.6051 2.00000 207 -2.6027 2.00000 208 -2.4854 2.00000 209 -2.4608 2.00000 210 -2.4336 2.00000 211 -2.4003 2.00000 212 -2.3320 2.00000 213 -2.3098 2.00000 214 -2.2861 2.00000 215 -2.2750 2.00000 216 -2.2551 2.00000 217 -2.2281 2.00000 218 -2.2240 2.00000 219 -2.0723 2.00000 220 -2.0655 2.00000 221 -2.0389 2.00000 222 -1.9558 2.00000 223 -1.8695 2.00000 224 -1.8473 2.00000 225 -1.8212 2.00000 226 -1.7633 2.00000 227 -1.7607 2.00000 228 -1.7426 2.00000 229 -1.7039 2.00000 230 -1.6966 2.00000 231 -1.6523 2.00000 232 -1.6333 2.00000 233 -1.5965 2.00000 234 -1.5734 2.00000 235 -1.5498 2.00000 236 -1.5382 2.00000 237 -1.5153 2.00000 238 -1.4222 2.00000 239 -1.4220 2.00000 240 -1.3585 2.00000 241 -1.3414 2.00000 242 -1.3404 2.00000 243 -1.3149 2.00000 244 -1.2546 2.00000 245 -1.2462 2.00000 246 -1.1537 2.00000 247 -1.1258 2.00000 248 -1.0950 2.00000 249 -1.0869 2.00000 250 -1.0815 2.00000 251 -1.0371 2.00000 252 -1.0300 2.00000 253 -1.0214 2.00000 254 -1.0071 2.00000 255 -0.9808 2.00000 256 -0.9644 2.00000 257 -0.9642 2.00000 258 -0.9395 2.00000 259 -0.9317 2.00000 260 -0.9180 2.00000 261 -0.9069 2.00000 262 -0.8981 2.00000 263 -0.8850 2.00000 264 -0.8542 2.00000 265 -0.8366 2.00000 266 -0.8358 2.00000 267 -0.8213 2.00000 268 -0.8193 2.00000 269 -0.8004 2.00000 270 -0.7631 2.00000 271 -0.7389 2.00000 272 -0.7369 2.00000 273 -0.7222 2.00000 274 -0.7091 2.00000 275 -0.6557 2.00000 276 -0.6105 2.00000 277 -0.5820 2.00000 278 -0.5554 2.00000 279 -0.4698 2.00000 280 -0.4665 2.00000 281 5.0465 0.00000 282 5.2854 0.00000 283 5.3057 0.00000 284 6.0690 0.00000 285 6.3167 0.00000 286 6.4605 0.00000 287 6.7040 0.00000 288 6.7219 0.00000 289 6.7455 0.00000 290 6.8321 0.00000 291 7.0830 0.00000 292 7.1064 0.00000 293 7.2105 0.00000 294 7.2445 0.00000 295 7.3105 0.00000 296 7.3289 0.00000 297 7.4334 0.00000 298 7.4489 0.00000 299 7.4767 0.00000 300 7.4865 0.00000 301 7.5190 0.00000 302 7.6729 0.00000 303 7.6890 0.00000 304 7.7429 0.00000 305 7.7760 0.00000 306 7.7977 0.00000 307 7.8100 0.00000 308 7.8580 0.00000 309 7.9069 0.00000 310 7.9228 0.00000 311 7.9617 0.00000 312 7.9831 0.00000 313 8.0373 0.00000 314 8.0401 0.00000 315 8.1252 0.00000 316 8.1544 0.00000 317 8.1763 0.00000 318 8.2007 0.00000 319 8.2067 0.00000 320 8.2614 0.00000 321 8.2633 0.00000 322 8.3168 0.00000 323 8.3295 0.00000 324 8.4212 0.00000 325 8.4539 0.00000 326 8.4544 0.00000 327 8.4795 0.00000 328 8.5195 0.00000 329 8.5791 0.00000 330 8.5998 0.00000 331 8.6086 0.00000 332 8.6113 0.00000 333 8.6715 0.00000 334 8.6929 0.00000 335 8.7074 0.00000 336 8.7535 0.00000 337 8.7792 0.00000 338 8.7841 0.00000 339 8.8265 0.00000 340 8.9048 0.00000 341 8.9097 0.00000 342 8.9329 0.00000 343 8.9446 0.00000 344 8.9870 0.00000 345 9.0464 0.00000 346 9.0479 0.00000 347 9.0494 0.00000 348 9.0817 0.00000 349 9.1539 0.00000 350 9.2126 0.00000 351 9.2139 0.00000 352 9.2455 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0129 2.00000 2 -28.0128 2.00000 3 -27.7861 2.00000 4 -27.7861 2.00000 5 -27.6057 2.00000 6 -27.6056 2.00000 7 -27.5987 2.00000 8 -27.5986 2.00000 9 -23.4092 2.00000 10 -23.3990 2.00000 11 -23.3442 2.00000 12 -23.3410 2.00000 13 -23.1829 2.00000 14 -23.1755 2.00000 15 -23.1203 2.00000 16 -23.1142 2.00000 17 -20.4075 2.00000 18 -20.4041 2.00000 19 -20.1107 2.00000 20 -20.1040 2.00000 21 -19.8185 2.00000 22 -19.8122 2.00000 23 -19.7802 2.00000 24 -19.7156 2.00000 25 -19.7127 2.00000 26 -19.7011 2.00000 27 -19.6707 2.00000 28 -19.6684 2.00000 29 -19.6530 2.00000 30 -19.6519 2.00000 31 -19.6428 2.00000 32 -19.6167 2.00000 33 -19.5813 2.00000 34 -19.5800 2.00000 35 -19.5496 2.00000 36 -19.4887 2.00000 37 -19.3723 2.00000 38 -19.3448 2.00000 39 -19.2294 2.00000 40 -19.2012 2.00000 41 -19.1670 2.00000 42 -19.1587 2.00000 43 -19.1161 2.00000 44 -19.1124 2.00000 45 -19.1077 2.00000 46 -19.0937 2.00000 47 -19.0929 2.00000 48 -19.0736 2.00000 49 -19.0727 2.00000 50 -19.0475 2.00000 51 -19.0187 2.00000 52 -19.0111 2.00000 53 -18.9850 2.00000 54 -18.9544 2.00000 55 -18.9452 2.00000 56 -18.9281 2.00000 57 -18.9090 2.00000 58 -18.9071 2.00000 59 -18.8716 2.00000 60 -18.8591 2.00000 61 -18.8175 2.00000 62 -18.8092 2.00000 63 -13.5535 2.00000 64 -13.5529 2.00000 65 -13.0643 2.00000 66 -13.0631 2.00000 67 -12.9531 2.00000 68 -12.9506 2.00000 69 -12.8212 2.00000 70 -12.8184 2.00000 71 -11.5342 2.00000 72 -11.5334 2.00000 73 -11.5138 2.00000 74 -11.5124 2.00000 75 -11.4931 2.00000 76 -11.4926 2.00000 77 -11.3198 2.00000 78 -11.3185 2.00000 79 -11.2913 2.00000 80 -11.2876 2.00000 81 -11.2791 2.00000 82 -11.2771 2.00000 83 -11.2033 2.00000 84 -11.1967 2.00000 85 -11.1572 2.00000 86 -11.1521 2.00000 87 -11.1217 2.00000 88 -11.1193 2.00000 89 -11.1063 2.00000 90 -11.1063 2.00000 91 -11.1027 2.00000 92 -11.0999 2.00000 93 -11.0872 2.00000 94 -11.0860 2.00000 95 -9.3640 2.00000 96 -9.2983 2.00000 97 -9.1619 2.00000 98 -9.1411 2.00000 99 -9.0270 2.00000 100 -9.0020 2.00000 101 -8.9422 2.00000 102 -8.8371 2.00000 103 -8.2068 2.00000 104 -8.1952 2.00000 105 -8.0163 2.00000 106 -8.0153 2.00000 107 -7.7593 2.00000 108 -7.7593 2.00000 109 -7.7517 2.00000 110 -7.7428 2.00000 111 -7.6069 2.00000 112 -7.5862 2.00000 113 -7.5095 2.00000 114 -7.5070 2.00000 115 -7.4741 2.00000 116 -7.4694 2.00000 117 -7.4692 2.00000 118 -7.4518 2.00000 119 -7.4360 2.00000 120 -7.3256 2.00000 121 -7.3195 2.00000 122 -7.2655 2.00000 123 -7.2156 2.00000 124 -7.1716 2.00000 125 -7.0658 2.00000 126 -6.9683 2.00000 127 -6.9206 2.00000 128 -6.9074 2.00000 129 -6.7650 2.00000 130 -6.7228 2.00000 131 -6.6607 2.00000 132 -6.6155 2.00000 133 -6.5645 2.00000 134 -6.5352 2.00000 135 -6.5195 2.00000 136 -6.4542 2.00000 137 -6.3991 2.00000 138 -6.3907 2.00000 139 -6.3406 2.00000 140 -6.3140 2.00000 141 -6.3105 2.00000 142 -6.2121 2.00000 143 -6.1946 2.00000 144 -6.1486 2.00000 145 -6.0061 2.00000 146 -5.9975 2.00000 147 -5.8207 2.00000 148 -5.7655 2.00000 149 -5.5078 2.00000 150 -5.4886 2.00000 151 -5.3451 2.00000 152 -5.2928 2.00000 153 -5.2600 2.00000 154 -5.2599 2.00000 155 -4.9894 2.00000 156 -4.9027 2.00000 157 -4.8557 2.00000 158 -4.7293 2.00000 159 -4.6466 2.00000 160 -4.6161 2.00000 161 -4.5145 2.00000 162 -4.4630 2.00000 163 -4.4200 2.00000 164 -4.3517 2.00000 165 -4.2444 2.00000 166 -4.2278 2.00000 167 -4.1119 2.00000 168 -4.1096 2.00000 169 -3.8527 2.00000 170 -3.8397 2.00000 171 -3.6804 2.00000 172 -3.5911 2.00000 173 -3.5746 2.00000 174 -3.5634 2.00000 175 -3.5158 2.00000 176 -3.4776 2.00000 177 -3.4724 2.00000 178 -3.4357 2.00000 179 -3.4320 2.00000 180 -3.3918 2.00000 181 -3.2691 2.00000 182 -3.2533 2.00000 183 -3.2397 2.00000 184 -3.2227 2.00000 185 -3.2120 2.00000 186 -3.2103 2.00000 187 -3.1604 2.00000 188 -3.1374 2.00000 189 -3.1223 2.00000 190 -3.0996 2.00000 191 -3.0865 2.00000 192 -3.0385 2.00000 193 -3.0084 2.00000 194 -2.9900 2.00000 195 -2.9587 2.00000 196 -2.9184 2.00000 197 -2.8820 2.00000 198 -2.8780 2.00000 199 -2.8776 2.00000 200 -2.8122 2.00000 201 -2.7386 2.00000 202 -2.6832 2.00000 203 -2.6770 2.00000 204 -2.6717 2.00000 205 -2.6494 2.00000 206 -2.6281 2.00000 207 -2.5996 2.00000 208 -2.5418 2.00000 209 -2.4601 2.00000 210 -2.4465 2.00000 211 -2.3855 2.00000 212 -2.3639 2.00000 213 -2.3436 2.00000 214 -2.3024 2.00000 215 -2.2658 2.00000 216 -2.2100 2.00000 217 -2.1797 2.00000 218 -2.1788 2.00000 219 -2.0711 2.00000 220 -2.0518 2.00000 221 -1.9880 2.00000 222 -1.9603 2.00000 223 -1.8338 2.00000 224 -1.8166 2.00000 225 -1.7907 2.00000 226 -1.7827 2.00000 227 -1.7391 2.00000 228 -1.7025 2.00000 229 -1.6886 2.00000 230 -1.6822 2.00000 231 -1.6658 2.00000 232 -1.6424 2.00000 233 -1.6279 2.00000 234 -1.6178 2.00000 235 -1.6058 2.00000 236 -1.5810 2.00000 237 -1.4898 2.00000 238 -1.4705 2.00000 239 -1.3874 2.00000 240 -1.3711 2.00000 241 -1.3538 2.00000 242 -1.3170 2.00000 243 -1.2570 2.00000 244 -1.2419 2.00000 245 -1.1749 2.00000 246 -1.1477 2.00000 247 -1.1422 2.00000 248 -1.1339 2.00000 249 -1.0878 2.00000 250 -1.0702 2.00000 251 -1.0589 2.00000 252 -1.0508 2.00000 253 -1.0297 2.00000 254 -1.0273 2.00000 255 -1.0196 2.00000 256 -0.9692 2.00000 257 -0.9676 2.00000 258 -0.9567 2.00000 259 -0.9344 2.00000 260 -0.9212 2.00000 261 -0.9112 2.00000 262 -0.8997 2.00000 263 -0.8914 2.00000 264 -0.8592 2.00000 265 -0.8547 2.00000 266 -0.8276 2.00000 267 -0.8221 2.00000 268 -0.8068 2.00000 269 -0.8001 2.00000 270 -0.7911 2.00000 271 -0.7778 2.00000 272 -0.7535 2.00000 273 -0.7228 2.00000 274 -0.6740 2.00000 275 -0.6267 2.00000 276 -0.5957 2.00000 277 -0.5927 2.00000 278 -0.5817 2.00000 279 -0.4781 2.00000 280 -0.4507 2.00000 281 5.1135 0.00000 282 5.2808 0.00000 283 5.9964 0.00000 284 6.0917 0.00000 285 6.1058 0.00000 286 6.2352 0.00000 287 6.6956 0.00000 288 6.7202 0.00000 289 6.7271 0.00000 290 6.8924 0.00000 291 6.9246 0.00000 292 7.0172 0.00000 293 7.0263 0.00000 294 7.0585 0.00000 295 7.2368 0.00000 296 7.2888 0.00000 297 7.3316 0.00000 298 7.4016 0.00000 299 7.4339 0.00000 300 7.5654 0.00000 301 7.5671 0.00000 302 7.6144 0.00000 303 7.6389 0.00000 304 7.6917 0.00000 305 7.7296 0.00000 306 7.7368 0.00000 307 7.8160 0.00000 308 7.8672 0.00000 309 7.9305 0.00000 310 7.9412 0.00000 311 7.9772 0.00000 312 8.0285 0.00000 313 8.0325 0.00000 314 8.0395 0.00000 315 8.0818 0.00000 316 8.1248 0.00000 317 8.1715 0.00000 318 8.2261 0.00000 319 8.2442 0.00000 320 8.2475 0.00000 321 8.3091 0.00000 322 8.3316 0.00000 323 8.4274 0.00000 324 8.4309 0.00000 325 8.5066 0.00000 326 8.5129 0.00000 327 8.5381 0.00000 328 8.5595 0.00000 329 8.5649 0.00000 330 8.6428 0.00000 331 8.7068 0.00000 332 8.7130 0.00000 333 8.7143 0.00000 334 8.7707 0.00000 335 8.8038 0.00000 336 8.8101 0.00000 337 8.8284 0.00000 338 8.8551 0.00000 339 8.8934 0.00000 340 8.9444 0.00000 341 8.9462 0.00000 342 8.9477 0.00000 343 8.9640 0.00000 344 9.0173 0.00000 345 9.0405 0.00000 346 9.0899 0.00000 347 9.1022 0.00000 348 9.1137 0.00000 349 9.1195 0.00000 350 9.1242 0.00000 351 9.2351 0.00000 352 9.2810 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0129 2.00000 2 -28.0129 2.00000 3 -27.7861 2.00000 4 -27.7861 2.00000 5 -27.6056 2.00000 6 -27.6056 2.00000 7 -27.5987 2.00000 8 -27.5987 2.00000 9 -23.4083 2.00000 10 -23.4000 2.00000 11 -23.3452 2.00000 12 -23.3401 2.00000 13 -23.1835 2.00000 14 -23.1749 2.00000 15 -23.1197 2.00000 16 -23.1149 2.00000 17 -20.4077 2.00000 18 -20.4043 2.00000 19 -20.1108 2.00000 20 -20.1042 2.00000 21 -19.8203 2.00000 22 -19.8154 2.00000 23 -19.7690 2.00000 24 -19.7240 2.00000 25 -19.7077 2.00000 26 -19.7060 2.00000 27 -19.6745 2.00000 28 -19.6622 2.00000 29 -19.6609 2.00000 30 -19.6460 2.00000 31 -19.6376 2.00000 32 -19.6252 2.00000 33 -19.5797 2.00000 34 -19.5795 2.00000 35 -19.5468 2.00000 36 -19.4898 2.00000 37 -19.3730 2.00000 38 -19.3434 2.00000 39 -19.2279 2.00000 40 -19.2076 2.00000 41 -19.1715 2.00000 42 -19.1518 2.00000 43 -19.1158 2.00000 44 -19.1103 2.00000 45 -19.1100 2.00000 46 -19.0946 2.00000 47 -19.0894 2.00000 48 -19.0772 2.00000 49 -19.0678 2.00000 50 -19.0501 2.00000 51 -19.0183 2.00000 52 -19.0131 2.00000 53 -18.9848 2.00000 54 -18.9527 2.00000 55 -18.9465 2.00000 56 -18.9278 2.00000 57 -18.9085 2.00000 58 -18.9080 2.00000 59 -18.8704 2.00000 60 -18.8606 2.00000 61 -18.8182 2.00000 62 -18.8087 2.00000 63 -13.5532 2.00000 64 -13.5532 2.00000 65 -13.0642 2.00000 66 -13.0633 2.00000 67 -12.9522 2.00000 68 -12.9515 2.00000 69 -12.8198 2.00000 70 -12.8196 2.00000 71 -11.5341 2.00000 72 -11.5337 2.00000 73 -11.5135 2.00000 74 -11.5127 2.00000 75 -11.4930 2.00000 76 -11.4927 2.00000 77 -11.3192 2.00000 78 -11.3191 2.00000 79 -11.2904 2.00000 80 -11.2894 2.00000 81 -11.2784 2.00000 82 -11.2776 2.00000 83 -11.2002 2.00000 84 -11.2000 2.00000 85 -11.1546 2.00000 86 -11.1545 2.00000 87 -11.1207 2.00000 88 -11.1205 2.00000 89 -11.1066 2.00000 90 -11.1063 2.00000 91 -11.1013 2.00000 92 -11.1012 2.00000 93 -11.0867 2.00000 94 -11.0865 2.00000 95 -9.3689 2.00000 96 -9.2847 2.00000 97 -9.1608 2.00000 98 -9.1370 2.00000 99 -9.0327 2.00000 100 -9.0068 2.00000 101 -8.9547 2.00000 102 -8.8278 2.00000 103 -8.2070 2.00000 104 -8.1958 2.00000 105 -8.0159 2.00000 106 -8.0139 2.00000 107 -7.7635 2.00000 108 -7.7615 2.00000 109 -7.7562 2.00000 110 -7.7236 2.00000 111 -7.6219 2.00000 112 -7.5957 2.00000 113 -7.5168 2.00000 114 -7.4902 2.00000 115 -7.4898 2.00000 116 -7.4668 2.00000 117 -7.4615 2.00000 118 -7.4424 2.00000 119 -7.4063 2.00000 120 -7.3582 2.00000 121 -7.3004 2.00000 122 -7.2620 2.00000 123 -7.2268 2.00000 124 -7.1657 2.00000 125 -7.1048 2.00000 126 -6.9595 2.00000 127 -6.9218 2.00000 128 -6.9036 2.00000 129 -6.7236 2.00000 130 -6.7132 2.00000 131 -6.6866 2.00000 132 -6.6481 2.00000 133 -6.5447 2.00000 134 -6.5315 2.00000 135 -6.5311 2.00000 136 -6.4634 2.00000 137 -6.4072 2.00000 138 -6.3593 2.00000 139 -6.3447 2.00000 140 -6.3328 2.00000 141 -6.2772 2.00000 142 -6.2113 2.00000 143 -6.1828 2.00000 144 -6.1817 2.00000 145 -6.0120 2.00000 146 -5.9884 2.00000 147 -5.8047 2.00000 148 -5.7820 2.00000 149 -5.4885 2.00000 150 -5.4827 2.00000 151 -5.3426 2.00000 152 -5.3093 2.00000 153 -5.2785 2.00000 154 -5.2592 2.00000 155 -4.9522 2.00000 156 -4.9507 2.00000 157 -4.8060 2.00000 158 -4.7679 2.00000 159 -4.6642 2.00000 160 -4.5628 2.00000 161 -4.5029 2.00000 162 -4.4821 2.00000 163 -4.4443 2.00000 164 -4.3496 2.00000 165 -4.2616 2.00000 166 -4.2218 2.00000 167 -4.1161 2.00000 168 -4.1086 2.00000 169 -3.8527 2.00000 170 -3.8296 2.00000 171 -3.6835 2.00000 172 -3.6094 2.00000 173 -3.5860 2.00000 174 -3.5308 2.00000 175 -3.5090 2.00000 176 -3.5008 2.00000 177 -3.4632 2.00000 178 -3.4398 2.00000 179 -3.4246 2.00000 180 -3.3972 2.00000 181 -3.3019 2.00000 182 -3.2358 2.00000 183 -3.2286 2.00000 184 -3.2093 2.00000 185 -3.1992 2.00000 186 -3.1925 2.00000 187 -3.1532 2.00000 188 -3.1473 2.00000 189 -3.1310 2.00000 190 -3.0917 2.00000 191 -3.0888 2.00000 192 -3.0550 2.00000 193 -3.0494 2.00000 194 -2.9400 2.00000 195 -2.9316 2.00000 196 -2.9283 2.00000 197 -2.8929 2.00000 198 -2.8542 2.00000 199 -2.8426 2.00000 200 -2.8232 2.00000 201 -2.7416 2.00000 202 -2.7403 2.00000 203 -2.6833 2.00000 204 -2.6792 2.00000 205 -2.6343 2.00000 206 -2.6320 2.00000 207 -2.5957 2.00000 208 -2.5887 2.00000 209 -2.4344 2.00000 210 -2.4131 2.00000 211 -2.3755 2.00000 212 -2.3520 2.00000 213 -2.3363 2.00000 214 -2.3287 2.00000 215 -2.2460 2.00000 216 -2.2337 2.00000 217 -2.1972 2.00000 218 -2.1788 2.00000 219 -2.0723 2.00000 220 -2.0518 2.00000 221 -1.9832 2.00000 222 -1.9675 2.00000 223 -1.8317 2.00000 224 -1.8231 2.00000 225 -1.8004 2.00000 226 -1.7855 2.00000 227 -1.7444 2.00000 228 -1.7050 2.00000 229 -1.7015 2.00000 230 -1.6622 2.00000 231 -1.6581 2.00000 232 -1.6563 2.00000 233 -1.6384 2.00000 234 -1.5979 2.00000 235 -1.5727 2.00000 236 -1.5598 2.00000 237 -1.5059 2.00000 238 -1.4953 2.00000 239 -1.4018 2.00000 240 -1.3623 2.00000 241 -1.3352 2.00000 242 -1.3271 2.00000 243 -1.2677 2.00000 244 -1.2500 2.00000 245 -1.2118 2.00000 246 -1.1559 2.00000 247 -1.1207 2.00000 248 -1.1012 2.00000 249 -1.0875 2.00000 250 -1.0818 2.00000 251 -1.0709 2.00000 252 -1.0478 2.00000 253 -1.0253 2.00000 254 -1.0074 2.00000 255 -1.0047 2.00000 256 -0.9806 2.00000 257 -0.9654 2.00000 258 -0.9439 2.00000 259 -0.9427 2.00000 260 -0.9139 2.00000 261 -0.8932 2.00000 262 -0.8926 2.00000 263 -0.8785 2.00000 264 -0.8782 2.00000 265 -0.8565 2.00000 266 -0.8353 2.00000 267 -0.8178 2.00000 268 -0.8057 2.00000 269 -0.8008 2.00000 270 -0.7905 2.00000 271 -0.7785 2.00000 272 -0.7686 2.00000 273 -0.7167 2.00000 274 -0.7034 2.00000 275 -0.6485 2.00000 276 -0.5965 2.00000 277 -0.5844 2.00000 278 -0.5517 2.00000 279 -0.4757 2.00000 280 -0.4660 2.00000 281 5.2541 0.00000 282 5.4908 0.00000 283 5.6612 0.00000 284 5.7266 0.00000 285 6.2736 0.00000 286 6.4117 0.00000 287 6.4931 0.00000 288 6.5373 0.00000 289 6.8058 0.00000 290 6.8491 0.00000 291 6.9950 0.00000 292 7.1258 0.00000 293 7.1335 0.00000 294 7.2210 0.00000 295 7.2582 0.00000 296 7.2839 0.00000 297 7.3150 0.00000 298 7.4234 0.00000 299 7.4666 0.00000 300 7.5288 0.00000 301 7.5351 0.00000 302 7.5782 0.00000 303 7.6424 0.00000 304 7.7499 0.00000 305 7.7802 0.00000 306 7.7903 0.00000 307 7.8403 0.00000 308 7.8853 0.00000 309 7.9144 0.00000 310 7.9696 0.00000 311 7.9703 0.00000 312 8.0025 0.00000 313 8.0177 0.00000 314 8.0682 0.00000 315 8.0828 0.00000 316 8.1298 0.00000 317 8.1329 0.00000 318 8.1837 0.00000 319 8.1841 0.00000 320 8.2393 0.00000 321 8.3186 0.00000 322 8.3459 0.00000 323 8.3596 0.00000 324 8.4370 0.00000 325 8.4564 0.00000 326 8.4859 0.00000 327 8.5106 0.00000 328 8.5335 0.00000 329 8.5809 0.00000 330 8.6016 0.00000 331 8.6730 0.00000 332 8.6838 0.00000 333 8.7023 0.00000 334 8.7490 0.00000 335 8.7682 0.00000 336 8.8232 0.00000 337 8.8314 0.00000 338 8.8589 0.00000 339 8.8679 0.00000 340 8.8731 0.00000 341 8.9603 0.00000 342 8.9670 0.00000 343 9.0382 0.00000 344 9.0388 0.00000 345 9.0867 0.00000 346 9.1058 0.00000 347 9.1134 0.00000 348 9.1214 0.00000 349 9.1640 0.00000 350 9.2215 0.00000 351 9.2445 0.00000 352 9.2621 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0129 2.00000 2 -28.0129 2.00000 3 -27.7861 2.00000 4 -27.7861 2.00000 5 -27.6057 2.00000 6 -27.6056 2.00000 7 -27.5987 2.00000 8 -27.5986 2.00000 9 -23.4074 2.00000 10 -23.4009 2.00000 11 -23.3462 2.00000 12 -23.3391 2.00000 13 -23.1842 2.00000 14 -23.1743 2.00000 15 -23.1191 2.00000 16 -23.1155 2.00000 17 -20.4078 2.00000 18 -20.4042 2.00000 19 -20.1106 2.00000 20 -20.1042 2.00000 21 -19.8236 2.00000 22 -19.8151 2.00000 23 -19.7570 2.00000 24 -19.7254 2.00000 25 -19.7213 2.00000 26 -19.6993 2.00000 27 -19.6828 2.00000 28 -19.6682 2.00000 29 -19.6537 2.00000 30 -19.6491 2.00000 31 -19.6296 2.00000 32 -19.6212 2.00000 33 -19.5797 2.00000 34 -19.5789 2.00000 35 -19.5493 2.00000 36 -19.4915 2.00000 37 -19.3739 2.00000 38 -19.3411 2.00000 39 -19.2260 2.00000 40 -19.2126 2.00000 41 -19.1783 2.00000 42 -19.1433 2.00000 43 -19.1118 2.00000 44 -19.1108 2.00000 45 -19.1106 2.00000 46 -19.0949 2.00000 47 -19.0905 2.00000 48 -19.0836 2.00000 49 -19.0594 2.00000 50 -19.0462 2.00000 51 -19.0290 2.00000 52 -19.0090 2.00000 53 -18.9847 2.00000 54 -18.9526 2.00000 55 -18.9481 2.00000 56 -18.9282 2.00000 57 -18.9091 2.00000 58 -18.9064 2.00000 59 -18.8685 2.00000 60 -18.8622 2.00000 61 -18.8190 2.00000 62 -18.8081 2.00000 63 -13.5536 2.00000 64 -13.5529 2.00000 65 -13.0640 2.00000 66 -13.0635 2.00000 67 -12.9524 2.00000 68 -12.9512 2.00000 69 -12.8213 2.00000 70 -12.8180 2.00000 71 -11.5341 2.00000 72 -11.5339 2.00000 73 -11.5147 2.00000 74 -11.5115 2.00000 75 -11.4929 2.00000 76 -11.4928 2.00000 77 -11.3198 2.00000 78 -11.3185 2.00000 79 -11.2904 2.00000 80 -11.2890 2.00000 81 -11.2786 2.00000 82 -11.2782 2.00000 83 -11.2039 2.00000 84 -11.1958 2.00000 85 -11.1566 2.00000 86 -11.1536 2.00000 87 -11.1223 2.00000 88 -11.1187 2.00000 89 -11.1074 2.00000 90 -11.1054 2.00000 91 -11.1031 2.00000 92 -11.0994 2.00000 93 -11.0872 2.00000 94 -11.0859 2.00000 95 -9.3723 2.00000 96 -9.2734 2.00000 97 -9.1477 2.00000 98 -9.1300 2.00000 99 -9.0613 2.00000 100 -9.0186 2.00000 101 -8.9471 2.00000 102 -8.8217 2.00000 103 -8.2084 2.00000 104 -8.1974 2.00000 105 -8.0156 2.00000 106 -8.0114 2.00000 107 -7.7690 2.00000 108 -7.7676 2.00000 109 -7.7515 2.00000 110 -7.6984 2.00000 111 -7.6201 2.00000 112 -7.6163 2.00000 113 -7.5075 2.00000 114 -7.5012 2.00000 115 -7.4974 2.00000 116 -7.4884 2.00000 117 -7.4464 2.00000 118 -7.4356 2.00000 119 -7.3883 2.00000 120 -7.3390 2.00000 121 -7.3193 2.00000 122 -7.2543 2.00000 123 -7.2458 2.00000 124 -7.2037 2.00000 125 -7.0733 2.00000 126 -6.9577 2.00000 127 -6.8895 2.00000 128 -6.8882 2.00000 129 -6.7403 2.00000 130 -6.7392 2.00000 131 -6.7218 2.00000 132 -6.5871 2.00000 133 -6.5846 2.00000 134 -6.5678 2.00000 135 -6.5002 2.00000 136 -6.4563 2.00000 137 -6.4090 2.00000 138 -6.3469 2.00000 139 -6.3332 2.00000 140 -6.3271 2.00000 141 -6.2756 2.00000 142 -6.2273 2.00000 143 -6.2124 2.00000 144 -6.1508 2.00000 145 -6.0305 2.00000 146 -5.9654 2.00000 147 -5.8002 2.00000 148 -5.7925 2.00000 149 -5.4862 2.00000 150 -5.4559 2.00000 151 -5.3523 2.00000 152 -5.3433 2.00000 153 -5.2716 2.00000 154 -5.2427 2.00000 155 -4.9786 2.00000 156 -4.9340 2.00000 157 -4.8301 2.00000 158 -4.7123 2.00000 159 -4.7075 2.00000 160 -4.5191 2.00000 161 -4.5029 2.00000 162 -4.4941 2.00000 163 -4.4612 2.00000 164 -4.3690 2.00000 165 -4.2433 2.00000 166 -4.2328 2.00000 167 -4.1253 2.00000 168 -4.1037 2.00000 169 -3.8474 2.00000 170 -3.8267 2.00000 171 -3.6863 2.00000 172 -3.6393 2.00000 173 -3.5493 2.00000 174 -3.5242 2.00000 175 -3.5042 2.00000 176 -3.4947 2.00000 177 -3.4731 2.00000 178 -3.4448 2.00000 179 -3.4381 2.00000 180 -3.3977 2.00000 181 -3.2640 2.00000 182 -3.2500 2.00000 183 -3.2483 2.00000 184 -3.2176 2.00000 185 -3.2138 2.00000 186 -3.1597 2.00000 187 -3.1324 2.00000 188 -3.1176 2.00000 189 -3.1130 2.00000 190 -3.1010 2.00000 191 -3.0825 2.00000 192 -3.0676 2.00000 193 -3.0457 2.00000 194 -2.9982 2.00000 195 -2.9784 2.00000 196 -2.9180 2.00000 197 -2.8866 2.00000 198 -2.8597 2.00000 199 -2.8165 2.00000 200 -2.8156 2.00000 201 -2.7313 2.00000 202 -2.7033 2.00000 203 -2.7028 2.00000 204 -2.6679 2.00000 205 -2.6546 2.00000 206 -2.6216 2.00000 207 -2.5827 2.00000 208 -2.5666 2.00000 209 -2.4875 2.00000 210 -2.4142 2.00000 211 -2.3785 2.00000 212 -2.3547 2.00000 213 -2.3412 2.00000 214 -2.3067 2.00000 215 -2.2462 2.00000 216 -2.2323 2.00000 217 -2.2045 2.00000 218 -2.1767 2.00000 219 -2.0738 2.00000 220 -2.0548 2.00000 221 -1.9881 2.00000 222 -1.9732 2.00000 223 -1.8508 2.00000 224 -1.8213 2.00000 225 -1.8102 2.00000 226 -1.7816 2.00000 227 -1.7461 2.00000 228 -1.7120 2.00000 229 -1.7039 2.00000 230 -1.6587 2.00000 231 -1.6529 2.00000 232 -1.6382 2.00000 233 -1.6321 2.00000 234 -1.5958 2.00000 235 -1.5680 2.00000 236 -1.5386 2.00000 237 -1.5070 2.00000 238 -1.4978 2.00000 239 -1.4131 2.00000 240 -1.3553 2.00000 241 -1.3519 2.00000 242 -1.3251 2.00000 243 -1.2941 2.00000 244 -1.2892 2.00000 245 -1.1901 2.00000 246 -1.1527 2.00000 247 -1.1208 2.00000 248 -1.1061 2.00000 249 -1.0788 2.00000 250 -1.0693 2.00000 251 -1.0486 2.00000 252 -1.0405 2.00000 253 -1.0163 2.00000 254 -1.0082 2.00000 255 -0.9941 2.00000 256 -0.9873 2.00000 257 -0.9487 2.00000 258 -0.9361 2.00000 259 -0.9325 2.00000 260 -0.9229 2.00000 261 -0.9175 2.00000 262 -0.9124 2.00000 263 -0.8879 2.00000 264 -0.8545 2.00000 265 -0.8411 2.00000 266 -0.8390 2.00000 267 -0.8312 2.00000 268 -0.8219 2.00000 269 -0.8058 2.00000 270 -0.7804 2.00000 271 -0.7729 2.00000 272 -0.7723 2.00000 273 -0.7216 2.00000 274 -0.7038 2.00000 275 -0.6593 2.00000 276 -0.6103 2.00000 277 -0.5769 2.00000 278 -0.5449 2.00000 279 -0.4724 2.00000 280 -0.4611 2.00000 281 5.3425 0.00000 282 5.5160 0.00000 283 5.7553 0.00000 284 5.8636 0.00000 285 5.8731 0.00000 286 6.1658 0.00000 287 6.4892 0.00000 288 6.6505 0.00000 289 6.7004 0.00000 290 6.8414 0.00000 291 7.1224 0.00000 292 7.1237 0.00000 293 7.2316 0.00000 294 7.2637 0.00000 295 7.2728 0.00000 296 7.2771 0.00000 297 7.3566 0.00000 298 7.4373 0.00000 299 7.4492 0.00000 300 7.5111 0.00000 301 7.5731 0.00000 302 7.6923 0.00000 303 7.7514 0.00000 304 7.7735 0.00000 305 7.7807 0.00000 306 7.7854 0.00000 307 7.8230 0.00000 308 7.8646 0.00000 309 7.8700 0.00000 310 7.9808 0.00000 311 7.9839 0.00000 312 8.0499 0.00000 313 8.0683 0.00000 314 8.0704 0.00000 315 8.0818 0.00000 316 8.1240 0.00000 317 8.1723 0.00000 318 8.1936 0.00000 319 8.2025 0.00000 320 8.2504 0.00000 321 8.2570 0.00000 322 8.2714 0.00000 323 8.2776 0.00000 324 8.2830 0.00000 325 8.4505 0.00000 326 8.4698 0.00000 327 8.4923 0.00000 328 8.5940 0.00000 329 8.6193 0.00000 330 8.6291 0.00000 331 8.6672 0.00000 332 8.6703 0.00000 333 8.6995 0.00000 334 8.7319 0.00000 335 8.7379 0.00000 336 8.7412 0.00000 337 8.7480 0.00000 338 8.7864 0.00000 339 8.8380 0.00000 340 8.8756 0.00000 341 8.9612 0.00000 342 9.0060 0.00000 343 9.0428 0.00000 344 9.0912 0.00000 345 9.1213 0.00000 346 9.1440 0.00000 347 9.1565 0.00000 348 9.2014 0.00000 349 9.2072 0.00000 350 9.2156 0.00000 351 9.2319 0.00000 352 9.2939 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.145 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 0.145 -2.157 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.732 0.000 -0.000 -16.486 0.000 -0.000 -0.001 -0.001 0.000 -16.735 0.001 0.000 -16.489 0.001 -0.002 -0.003 -0.000 0.001 -16.735 -0.000 0.001 -16.489 -0.000 -0.000 -16.486 0.000 -0.000 -16.237 0.000 -0.000 -0.001 -0.001 0.000 -16.489 0.001 0.000 -16.240 0.001 -0.002 -0.003 -0.000 0.001 -16.489 -0.000 0.001 -16.239 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.013 -0.043 0.000 0.013 0.044 0.000 0.000 0.001 -0.001 0.001 -0.006 0.221 0.000 0.071 0.055 0.000 -0.062 -0.031 0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 3.380 0.000 0.000 -1.349 0.000 0.000 0.041 0.008 0.000 0.000 0.000 -0.013 0.071 0.000 3.266 0.018 0.000 -1.270 -0.007 0.000 0.000 0.031 -0.010 -0.008 -0.043 0.055 0.000 0.018 3.269 0.000 -0.007 -1.262 0.000 0.000 -0.025 -0.014 -0.001 0.000 0.000 -1.349 0.000 0.000 1.329 0.000 0.000 -0.031 -0.007 0.000 0.000 0.000 0.013 -0.062 0.000 -1.270 -0.007 0.000 1.284 -0.004 0.000 0.000 -0.026 0.013 0.007 0.044 -0.031 0.000 -0.007 -1.262 0.000 -0.004 1.264 0.000 0.000 0.019 0.013 0.004 0.000 0.000 0.041 0.000 0.000 -0.031 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.031 -0.025 0.000 -0.026 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.010 -0.014 0.000 0.013 0.013 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.008 -0.001 0.000 0.007 0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2969526 Edisp (eV): -12.37536 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1150.54751 1150.54751 1150.54751 Ewald -5201.39495 -8001.62501 -7760.00045 0.00000 -0.00000 387.33316 Hartree 5868.09337 3999.35753 4212.23610 -0.00001 0.00003 338.80337 E(xc) -2508.83139 -2514.20561 -2513.05743 0.00016 0.00002 0.75543 Local -8901.63037 -4443.37574 -4824.81970 0.00174 -0.00002 -741.16469 n-local -687.21204 -695.60421 -696.19678 -0.01317 -0.00051 -1.96718 augment 155.20939 167.97489 162.14267 0.00037 0.00014 1.91404 Kinetic 10140.72958 10349.99208 10282.39595 0.06294 0.00512 13.62411 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.12940 -13.68219 -13.80135 -0.00000 0.00000 0.42414 ------------------------------------------------------------------------------------- Total 2.38169 -0.62076 -0.55349 0.00000 0.00000 -0.27761 in kB 2.54258 -0.66269 -0.59088 0.00000 0.00000 -0.29636 external pressure = 0.43 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1500.79 direct lattice vectors reciprocal lattice vectors 19.520988689 0.000000000 -0.119688972 0.051255473 -0.061432990 0.004658052 9.760494344 8.138949464 -0.059844486 0.000000000 0.122865980 0.000000000 -0.858927593 0.000000000 9.451320470 0.000649085 0.000000000 0.105864310 length of vectors 19.521355609 12.708789462 9.490269503 0.080142581 0.122865980 0.105866300 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.133E+03 0.429E-05 0.602E+02 0.132E+03 0.826E-11 -.606E+02 0.102E+01 0.000E+00 0.372E+00 -.177E-02 -.491E-06 0.184E-02 0.133E+03 -.429E-05 -.602E+02 -.132E+03 -.815E-11 0.606E+02 -.102E+01 0.000E+00 -.372E+00 0.177E-02 0.491E-06 -.184E-02 -.141E+03 -.839E-06 0.747E+02 0.140E+03 -.764E-11 -.746E+02 0.818E+00 0.000E+00 -.915E-01 -.571E-02 0.582E-06 -.124E-02 0.141E+03 0.839E-06 -.747E+02 -.140E+03 0.743E-11 0.746E+02 -.818E+00 0.000E+00 0.915E-01 0.571E-02 -.582E-06 0.124E-02 -.302E+02 -.772E+02 -.709E+02 0.296E+02 0.765E+02 0.712E+02 0.563E+00 0.666E+00 -.220E+00 -.124E-03 0.265E-03 -.257E-02 0.302E+02 -.772E+02 0.709E+02 -.296E+02 0.765E+02 -.712E+02 -.563E+00 0.666E+00 0.220E+00 0.124E-03 0.265E-03 0.257E-02 0.302E+02 0.772E+02 0.709E+02 -.296E+02 -.765E+02 -.712E+02 -.563E+00 -.666E+00 0.220E+00 0.124E-03 -.265E-03 0.257E-02 -.302E+02 0.772E+02 -.709E+02 0.296E+02 -.765E+02 0.712E+02 0.563E+00 -.666E+00 -.220E+00 -.124E-03 -.265E-03 -.257E-02 -.309E-12 -.244E-14 -.266E-11 0.322E-13 0.351E-13 -.119E-11 0.220E-24 0.000E+00 -.103E-24 -.406E-12 0.459E-13 0.463E-13 0.528E-13 -.585E-13 -.284E-14 0.462E-12 -.354E-13 0.157E-12 0.491E-24 0.000E+00 -.827E-24 -.641E-12 -.372E-12 -.220E-12 -.118E-13 -.616E-13 -.135E-13 0.271E-12 0.278E-12 -.662E-12 -.217E-24 0.000E+00 0.000E+00 0.460E-12 0.129E-12 0.883E-13 -.559E-12 -.322E-12 0.208E-11 0.132E-12 -.235E-12 -.642E-12 0.233E-24 0.000E+00 -.207E-24 0.465E-12 -.163E-12 -.100E-12 0.194E+01 0.158E+01 -.711E+00 -.198E+01 -.139E+01 0.379E+00 -.183E-01 -.227E+00 0.336E+00 0.868E-04 -.221E-03 0.155E-03 -.194E+01 0.158E+01 0.711E+00 0.198E+01 -.139E+01 -.379E+00 0.183E-01 -.227E+00 -.336E+00 -.867E-04 -.221E-03 -.155E-03 -.194E+01 -.158E+01 0.711E+00 0.198E+01 0.139E+01 -.379E+00 0.183E-01 0.227E+00 -.336E+00 -.868E-04 0.221E-03 -.155E-03 0.194E+01 -.158E+01 -.711E+00 -.198E+01 0.139E+01 0.379E+00 -.183E-01 0.227E+00 0.336E+00 0.867E-04 0.221E-03 0.155E-03 -.454E+02 0.254E+01 -.317E+01 0.445E+02 -.415E+01 0.282E+01 0.849E+00 0.155E+01 0.383E+00 0.100E-03 0.258E-02 -.128E-02 0.454E+02 0.254E+01 0.317E+01 -.445E+02 -.415E+01 -.282E+01 -.849E+00 0.155E+01 -.383E+00 -.100E-03 0.258E-02 0.128E-02 0.454E+02 -.254E+01 0.317E+01 -.445E+02 0.415E+01 -.282E+01 -.849E+00 -.155E+01 -.383E+00 -.100E-03 -.258E-02 0.128E-02 -.454E+02 -.254E+01 -.317E+01 0.445E+02 0.415E+01 0.282E+01 0.849E+00 -.155E+01 0.383E+00 0.100E-03 -.258E-02 -.128E-02 0.512E+02 -.884E+00 0.414E+01 -.537E+02 0.252E+01 -.341E+01 0.240E+01 -.149E+01 -.705E+00 0.222E-02 -.283E-02 0.426E-03 -.512E+02 -.884E+00 -.414E+01 0.537E+02 0.252E+01 0.341E+01 -.240E+01 -.149E+01 0.705E+00 -.222E-02 -.283E-02 -.426E-03 -.512E+02 0.884E+00 -.414E+01 0.537E+02 -.252E+01 0.341E+01 -.240E+01 0.149E+01 0.705E+00 -.222E-02 0.283E-02 -.426E-03 0.512E+02 0.884E+00 0.414E+01 -.537E+02 -.252E+01 -.341E+01 0.240E+01 0.149E+01 -.705E+00 0.222E-02 0.283E-02 0.426E-03 -.127E+01 -.234E-05 -.514E+02 0.982E+00 -.299E-11 0.516E+02 0.300E+00 0.000E+00 -.184E+00 -.240E-02 0.476E-06 0.165E-02 0.127E+01 0.234E-05 0.514E+02 -.982E+00 0.294E-11 -.516E+02 -.300E+00 0.000E+00 0.184E+00 0.240E-02 -.476E-06 -.165E-02 0.823E+01 -.768E-06 0.584E+02 -.831E+01 -.481E-11 -.589E+02 0.784E-01 -.542E-19 0.457E+00 -.130E-02 0.255E-06 0.814E-03 -.823E+01 0.768E-06 -.584E+02 0.831E+01 0.623E-11 0.589E+02 -.784E-01 0.542E-19 -.457E+00 0.130E-02 -.255E-06 -.814E-03 0.175E+02 -.795E+02 0.332E+02 -.177E+02 0.797E+02 -.337E+02 0.239E+00 -.137E+00 0.373E+00 -.184E-02 0.861E-03 0.297E-02 -.175E+02 -.795E+02 -.332E+02 0.177E+02 0.797E+02 0.337E+02 -.239E+00 -.137E+00 -.373E+00 0.184E-02 0.861E-03 -.297E-02 -.175E+02 0.795E+02 -.332E+02 0.177E+02 -.797E+02 0.337E+02 -.239E+00 0.137E+00 -.373E+00 0.184E-02 -.861E-03 -.297E-02 0.175E+02 0.795E+02 0.332E+02 -.177E+02 -.797E+02 -.337E+02 0.239E+00 0.137E+00 0.373E+00 -.184E-02 -.861E-03 0.297E-02 0.198E+02 -.200E+03 0.113E+03 -.300E+02 0.234E+03 -.136E+03 0.102E+02 -.339E+02 0.228E+02 -.121E-02 -.636E-03 0.645E-04 -.198E+02 -.200E+03 -.113E+03 0.300E+02 0.234E+03 0.136E+03 -.102E+02 -.339E+02 -.228E+02 0.121E-02 -.636E-03 -.641E-04 -.198E+02 0.200E+03 -.113E+03 0.300E+02 -.234E+03 0.136E+03 -.102E+02 0.339E+02 -.228E+02 0.121E-02 0.636E-03 -.645E-04 0.198E+02 0.200E+03 0.113E+03 -.300E+02 -.234E+03 -.136E+03 0.102E+02 0.339E+02 0.228E+02 -.121E-02 0.636E-03 0.641E-04 0.155E+02 0.212E+03 0.116E+03 -.239E+02 -.248E+03 -.140E+03 0.843E+01 0.356E+02 0.240E+02 -.339E-03 -.197E-02 0.212E-03 -.155E+02 0.212E+03 -.116E+03 0.239E+02 -.248E+03 0.140E+03 -.843E+01 0.356E+02 -.240E+02 0.340E-03 -.197E-02 -.212E-03 -.155E+02 -.212E+03 -.116E+03 0.239E+02 0.248E+03 0.140E+03 -.843E+01 -.356E+02 -.240E+02 0.339E-03 0.197E-02 -.212E-03 0.155E+02 -.212E+03 0.116E+03 -.239E+02 0.248E+03 -.140E+03 0.843E+01 -.356E+02 0.240E+02 -.340E-03 0.197E-02 0.212E-03 0.362E+02 0.272E+02 -.223E+03 -.488E+02 -.311E+02 0.263E+03 0.126E+02 0.386E+01 -.402E+02 -.225E-02 -.995E-03 -.102E-02 -.362E+02 0.272E+02 0.223E+03 0.488E+02 -.311E+02 -.263E+03 -.126E+02 0.386E+01 0.402E+02 0.225E-02 -.995E-03 0.102E-02 -.362E+02 -.272E+02 0.223E+03 0.488E+02 0.311E+02 -.263E+03 -.126E+02 -.386E+01 0.402E+02 0.225E-02 0.995E-03 0.102E-02 0.362E+02 -.272E+02 -.223E+03 -.488E+02 0.311E+02 0.263E+03 0.126E+02 -.386E+01 -.402E+02 -.225E-02 0.995E-03 -.102E-02 -.821E+01 -.205E+03 0.941E+02 0.355E+00 0.240E+03 -.110E+03 0.777E+01 -.355E+02 0.161E+02 -.213E-03 0.379E-03 -.541E-03 0.821E+01 -.205E+03 -.941E+02 -.355E+00 0.240E+03 0.110E+03 -.777E+01 -.355E+02 -.161E+02 0.214E-03 0.380E-03 0.541E-03 0.821E+01 0.205E+03 -.941E+02 -.355E+00 -.240E+03 0.110E+03 -.777E+01 0.355E+02 -.161E+02 0.213E-03 -.379E-03 0.541E-03 -.821E+01 0.205E+03 0.941E+02 0.355E+00 -.240E+03 -.110E+03 0.777E+01 0.355E+02 0.161E+02 -.214E-03 -.380E-03 -.541E-03 0.108E+02 0.198E+03 0.914E+02 -.201E+02 -.231E+03 -.106E+03 0.948E+01 0.330E+02 0.149E+02 -.117E-02 -.115E-02 -.179E-03 -.108E+02 0.198E+03 -.914E+02 0.201E+02 -.231E+03 0.106E+03 -.948E+01 0.330E+02 -.149E+02 0.117E-02 -.115E-02 0.179E-03 -.108E+02 -.198E+03 -.914E+02 0.201E+02 0.231E+03 0.106E+03 -.948E+01 -.330E+02 -.149E+02 0.117E-02 0.115E-02 0.179E-03 0.108E+02 -.198E+03 0.914E+02 -.201E+02 0.231E+03 -.106E+03 0.948E+01 -.330E+02 0.149E+02 -.117E-02 0.115E-02 -.179E-03 0.216E+02 -.332E+02 -.204E+03 -.332E+02 0.385E+02 0.241E+03 0.117E+02 -.546E+01 -.374E+02 0.366E-03 -.116E-02 0.222E-03 -.216E+02 -.332E+02 0.204E+03 0.332E+02 0.385E+02 -.241E+03 -.117E+02 -.546E+01 0.374E+02 -.366E-03 -.116E-02 -.222E-03 -.216E+02 0.332E+02 0.204E+03 0.332E+02 -.385E+02 -.241E+03 -.117E+02 0.546E+01 0.374E+02 -.366E-03 0.116E-02 -.222E-03 0.216E+02 0.332E+02 -.204E+03 -.332E+02 -.385E+02 0.241E+03 0.117E+02 0.546E+01 -.374E+02 0.366E-03 0.116E-02 0.222E-03 -.243E+03 -.497E+02 -.649E+01 0.284E+03 0.565E+02 0.104E+02 -.405E+02 -.675E+01 -.394E+01 -.136E-02 0.153E-02 -.137E-02 0.243E+03 -.497E+02 0.649E+01 -.284E+03 0.565E+02 -.104E+02 0.405E+02 -.675E+01 0.394E+01 0.136E-02 0.153E-02 0.137E-02 0.243E+03 0.497E+02 0.649E+01 -.284E+03 -.565E+02 -.104E+02 0.405E+02 0.675E+01 0.394E+01 0.136E-02 -.153E-02 0.137E-02 -.243E+03 0.497E+02 -.649E+01 0.284E+03 -.565E+02 0.104E+02 -.405E+02 0.675E+01 -.394E+01 -.136E-02 -.153E-02 -.137E-02 -.274E+03 0.178E+02 0.822E+01 0.320E+03 -.192E+02 -.790E+01 -.468E+02 0.139E+01 -.318E+00 -.276E-02 -.918E-03 -.603E-03 0.274E+03 0.178E+02 -.822E+01 -.320E+03 -.192E+02 0.790E+01 0.468E+02 0.139E+01 0.318E+00 0.276E-02 -.918E-03 0.603E-03 0.274E+03 -.178E+02 -.822E+01 -.320E+03 0.192E+02 0.790E+01 0.468E+02 -.139E+01 0.318E+00 0.276E-02 0.918E-03 0.603E-03 -.274E+03 -.178E+02 0.822E+01 0.320E+03 0.192E+02 -.790E+01 -.468E+02 -.139E+01 -.318E+00 -.276E-02 0.918E-03 -.603E-03 -.150E-01 0.246E-05 -.965E+02 -.224E+02 0.105E-11 0.670E+02 0.225E+02 0.000E+00 0.293E+02 0.291E-02 0.152E-06 -.184E-02 0.150E-01 -.246E-05 0.965E+02 0.224E+02 -.102E-11 -.670E+02 -.225E+02 0.000E+00 -.293E+02 -.291E-02 -.152E-06 0.184E-02 0.836E+01 0.129E-04 -.100E+03 -.123E+02 0.388E-11 0.665E+02 0.386E+01 0.000E+00 0.336E+02 0.138E-02 -.267E-06 -.648E-02 -.836E+01 -.129E-04 0.100E+03 0.123E+02 -.369E-11 -.665E+02 -.386E+01 0.000E+00 -.336E+02 -.138E-02 0.267E-06 0.648E-02 0.233E+02 0.573E+02 -.691E+01 -.271E+02 -.231E+02 -.972E+00 0.383E+01 -.343E+02 0.803E+01 -.888E-03 -.112E-02 -.260E-02 -.233E+02 0.573E+02 0.691E+01 0.271E+02 -.231E+02 0.972E+00 -.383E+01 -.343E+02 -.803E+01 0.888E-03 -.112E-02 0.260E-02 -.233E+02 -.573E+02 0.691E+01 0.271E+02 0.231E+02 0.972E+00 -.383E+01 0.343E+02 -.803E+01 0.888E-03 0.112E-02 0.260E-02 0.233E+02 -.573E+02 -.691E+01 -.271E+02 0.231E+02 -.972E+00 0.383E+01 0.343E+02 0.803E+01 -.888E-03 0.112E-02 -.260E-02 0.460E+01 -.939E+02 0.152E+03 -.325E+02 0.798E+02 -.179E+03 0.279E+02 0.141E+02 0.272E+02 0.294E-02 0.263E-03 0.363E-02 -.460E+01 -.939E+02 -.152E+03 0.325E+02 0.798E+02 0.179E+03 -.279E+02 0.141E+02 -.272E+02 -.294E-02 0.263E-03 -.363E-02 -.460E+01 0.939E+02 -.152E+03 0.325E+02 -.798E+02 0.179E+03 -.279E+02 -.141E+02 -.272E+02 -.294E-02 -.263E-03 -.363E-02 0.460E+01 0.939E+02 0.152E+03 -.325E+02 -.798E+02 -.179E+03 0.279E+02 -.141E+02 0.272E+02 0.294E-02 -.263E-03 0.363E-02 -.151E+02 0.581E+02 0.129E+03 -.419E+01 -.293E+02 -.148E+03 0.193E+02 -.287E+02 0.183E+02 0.175E-02 -.206E-02 0.363E-03 0.151E+02 0.581E+02 -.129E+03 0.419E+01 -.293E+02 0.148E+03 -.193E+02 -.287E+02 -.183E+02 -.175E-02 -.206E-02 -.363E-03 0.151E+02 -.581E+02 -.129E+03 0.419E+01 0.293E+02 0.148E+03 -.193E+02 0.287E+02 -.183E+02 -.175E-02 0.206E-02 -.363E-03 -.151E+02 -.581E+02 0.129E+03 -.419E+01 0.293E+02 -.148E+03 0.193E+02 0.287E+02 0.183E+02 0.175E-02 0.206E-02 0.363E-03 -.159E+02 0.314E+02 -.326E+02 0.350E+02 -.822E+01 0.464E+02 -.191E+02 -.232E+02 -.139E+02 -.152E-03 -.224E-02 0.190E-02 0.159E+02 0.314E+02 0.326E+02 -.350E+02 -.822E+01 -.464E+02 0.191E+02 -.232E+02 0.139E+02 0.152E-03 -.224E-02 -.190E-02 0.159E+02 -.314E+02 0.326E+02 -.350E+02 0.822E+01 -.464E+02 0.191E+02 0.232E+02 0.139E+02 0.152E-03 0.224E-02 -.190E-02 -.159E+02 -.314E+02 -.326E+02 0.350E+02 0.822E+01 0.464E+02 -.191E+02 0.232E+02 -.139E+02 -.152E-03 0.224E-02 0.190E-02 0.282E+02 -.451E-05 -.579E+02 -.568E+02 0.435E-11 0.362E+02 0.285E+02 -.271E-19 0.216E+02 0.203E-02 -.426E-06 -.176E-02 -.282E+02 0.451E-05 0.579E+02 0.568E+02 -.426E-11 -.362E+02 -.285E+02 0.271E-19 -.216E+02 -.203E-02 0.426E-06 0.176E-02 -.727E+02 0.142E-05 -.165E+02 0.803E+02 0.137E-12 0.161E+02 -.764E+01 0.000E+00 0.385E+00 -.295E-03 0.479E-07 -.183E-03 0.727E+02 -.142E-05 0.165E+02 -.803E+02 -.169E-12 -.161E+02 0.764E+01 0.000E+00 -.385E+00 0.295E-03 -.479E-07 0.183E-03 0.108E+02 0.675E-07 -.956E+02 -.124E+02 0.119E-12 0.104E+03 0.162E+01 0.000E+00 -.809E+01 0.101E-03 0.585E-07 -.238E-03 -.108E+02 -.675E-07 0.956E+02 0.124E+02 -.672E-13 -.104E+03 -.162E+01 0.000E+00 0.809E+01 -.101E-03 -.585E-07 0.238E-03 -.502E+02 0.468E-05 -.374E+02 0.567E+02 0.613E-12 0.400E+02 -.649E+01 0.000E+00 -.261E+01 -.163E-03 -.520E-07 -.832E-03 0.502E+02 -.468E-05 0.374E+02 -.567E+02 -.573E-12 -.400E+02 0.649E+01 0.000E+00 0.261E+01 0.163E-03 0.520E-07 0.832E-03 0.497E+02 0.113E-05 -.880E+02 -.546E+02 0.342E-12 0.947E+02 0.503E+01 0.000E+00 -.667E+01 -.342E-03 -.298E-07 -.458E-03 -.497E+02 -.113E-05 0.880E+02 0.546E+02 -.307E-12 -.947E+02 -.503E+01 0.000E+00 0.667E+01 0.342E-03 0.298E-07 0.458E-03 -.370E+02 0.314E+02 -.463E+02 0.415E+02 -.336E+02 0.511E+02 -.449E+01 0.228E+01 -.484E+01 0.342E-04 -.305E-03 -.388E-03 0.370E+02 0.314E+02 0.463E+02 -.415E+02 -.336E+02 -.511E+02 0.449E+01 0.228E+01 0.484E+01 -.341E-04 -.305E-03 0.388E-03 0.370E+02 -.314E+02 0.463E+02 -.415E+02 0.336E+02 -.511E+02 0.449E+01 -.228E+01 0.484E+01 -.342E-04 0.305E-03 0.388E-03 -.370E+02 -.314E+02 -.463E+02 0.415E+02 0.336E+02 0.511E+02 -.449E+01 -.228E+01 -.484E+01 0.341E-04 0.305E-03 -.388E-03 0.443E+02 0.665E+02 0.202E+02 -.488E+02 -.725E+02 -.223E+02 0.456E+01 0.608E+01 0.211E+01 -.176E-03 -.408E-03 -.200E-03 -.443E+02 0.665E+02 -.202E+02 0.488E+02 -.725E+02 0.223E+02 -.456E+01 0.608E+01 -.211E+01 0.176E-03 -.408E-03 0.200E-03 -.443E+02 -.665E+02 -.202E+02 0.488E+02 0.725E+02 0.223E+02 -.456E+01 -.608E+01 -.211E+01 0.176E-03 0.408E-03 0.200E-03 0.443E+02 -.665E+02 0.202E+02 -.488E+02 0.725E+02 -.223E+02 0.456E+01 -.608E+01 0.211E+01 -.176E-03 0.408E-03 -.200E-03 -.697E+02 -.226E+02 0.299E+02 0.774E+02 0.230E+02 -.317E+02 -.755E+01 -.380E+00 0.166E+01 -.367E-03 -.106E-03 0.546E-03 0.697E+02 -.226E+02 -.299E+02 -.774E+02 0.230E+02 0.317E+02 0.755E+01 -.380E+00 -.166E+01 0.367E-03 -.106E-03 -.546E-03 0.697E+02 0.226E+02 -.299E+02 -.774E+02 -.230E+02 0.317E+02 0.755E+01 0.380E+00 -.166E+01 0.367E-03 0.106E-03 -.546E-03 -.697E+02 0.226E+02 0.299E+02 0.774E+02 -.230E+02 -.317E+02 -.755E+01 0.380E+00 0.166E+01 -.367E-03 0.106E-03 0.546E-03 0.160E+01 -.479E+02 -.292E+02 -.278E+01 0.523E+02 0.360E+02 0.118E+01 -.439E+01 -.680E+01 0.427E-03 -.274E-03 0.281E-03 -.160E+01 -.479E+02 0.292E+02 0.278E+01 0.523E+02 -.360E+02 -.118E+01 -.439E+01 0.680E+01 -.427E-03 -.274E-03 -.281E-03 -.160E+01 0.479E+02 0.292E+02 0.278E+01 -.523E+02 -.360E+02 -.118E+01 0.439E+01 0.680E+01 -.427E-03 0.274E-03 -.281E-03 0.160E+01 0.479E+02 -.292E+02 -.278E+01 -.523E+02 0.360E+02 0.118E+01 0.439E+01 -.680E+01 0.427E-03 0.274E-03 0.281E-03 -.679E+02 0.397E+02 0.368E+02 0.749E+02 -.429E+02 -.395E+02 -.704E+01 0.318E+01 0.258E+01 -.224E-03 -.278E-03 0.151E-03 0.679E+02 0.397E+02 -.368E+02 -.749E+02 -.429E+02 0.395E+02 0.704E+01 0.318E+01 -.258E+01 0.224E-03 -.278E-03 -.151E-03 0.679E+02 -.397E+02 -.368E+02 -.749E+02 0.429E+02 0.395E+02 0.704E+01 -.318E+01 -.258E+01 0.224E-03 0.278E-03 -.151E-03 -.679E+02 -.397E+02 0.368E+02 0.749E+02 0.429E+02 -.395E+02 -.704E+01 -.318E+01 0.258E+01 -.224E-03 0.278E-03 0.151E-03 0.160E+02 0.496E+02 -.261E+02 -.190E+02 -.545E+02 0.318E+02 0.290E+01 0.492E+01 -.579E+01 0.238E-03 -.255E-03 0.765E-04 -.160E+02 0.496E+02 0.261E+02 0.190E+02 -.545E+02 -.318E+02 -.290E+01 0.492E+01 0.579E+01 -.238E-03 -.255E-03 -.765E-04 -.160E+02 -.496E+02 0.261E+02 0.190E+02 0.545E+02 -.318E+02 -.290E+01 -.492E+01 0.579E+01 -.238E-03 0.255E-03 -.765E-04 0.160E+02 -.496E+02 -.261E+02 -.190E+02 0.545E+02 0.318E+02 0.290E+01 -.492E+01 -.579E+01 0.238E-03 0.255E-03 0.765E-04 -.651E+01 0.804E+02 -.247E+01 0.764E+01 -.883E+02 0.181E+01 -.113E+01 0.775E+01 0.648E+00 -.113E-03 -.316E-03 0.200E-03 0.651E+01 0.804E+02 0.247E+01 -.764E+01 -.883E+02 -.181E+01 0.113E+01 0.775E+01 -.648E+00 0.113E-03 -.316E-03 -.200E-03 0.651E+01 -.804E+02 0.247E+01 -.764E+01 0.883E+02 -.181E+01 0.113E+01 -.775E+01 -.648E+00 0.113E-03 0.316E-03 -.200E-03 -.651E+01 -.804E+02 -.247E+01 0.764E+01 0.883E+02 0.181E+01 -.113E+01 -.775E+01 0.648E+00 -.113E-03 0.316E-03 0.200E-03 0.435E+02 -.822E+01 0.196E+02 -.502E+02 0.980E+01 -.235E+02 0.661E+01 -.155E+01 0.389E+01 -.244E-03 -.193E-03 0.650E-04 -.435E+02 -.822E+01 -.196E+02 0.502E+02 0.980E+01 0.235E+02 -.661E+01 -.155E+01 -.389E+01 0.244E-03 -.193E-03 -.651E-04 -.435E+02 0.822E+01 -.196E+02 0.502E+02 -.980E+01 0.235E+02 -.661E+01 0.155E+01 -.389E+01 0.244E-03 0.193E-03 -.650E-04 0.435E+02 0.822E+01 0.196E+02 -.502E+02 -.980E+01 -.235E+02 0.661E+01 0.155E+01 0.389E+01 -.244E-03 0.193E-03 0.651E-04 -.585E+02 -.306E-05 0.175E+02 0.655E+02 0.865E-12 -.202E+02 -.698E+01 0.000E+00 0.271E+01 0.392E-03 -.593E-07 -.404E-03 0.585E+02 0.306E-05 -.175E+02 -.655E+02 -.848E-12 0.202E+02 0.698E+01 0.000E+00 -.271E+01 -.392E-03 0.593E-07 0.404E-03 0.935E+01 0.397E-06 -.808E+02 -.949E+01 0.663E-12 0.891E+02 0.105E+00 -.169E-20 -.817E+01 0.183E-03 -.747E-07 0.913E-04 -.935E+01 -.397E-06 0.808E+02 0.949E+01 -.650E-12 -.891E+02 -.105E+00 0.169E-20 0.817E+01 -.183E-03 0.747E-07 -.913E-04 ----------------------------------------------------------------------------------------------- 0.484E-10 -.112E-09 -.113E-09 -.192E-12 -.475E-12 0.114E-12 -.160E-13 -.164E-13 0.888E-14 -.108E-10 0.167E-11 -.197E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24762 0.00000 3.92072 -0.050968 -0.000000 -0.002163 5.41444 0.00000 5.41091 0.050968 -0.000000 0.002163 2.95151 0.00000 8.75565 -0.009544 -0.000000 -0.017890 15.71055 0.00000 0.57598 0.009544 -0.000000 0.017890 22.59103 5.03712 7.85271 -0.000153 -0.010988 -0.014053 15.59202 5.03712 1.35923 0.000153 -0.010988 0.014053 5.83152 3.10183 1.41908 0.000153 0.010988 0.014053 12.83054 3.10183 7.91255 -0.000153 0.010988 -0.014053 9.33103 0.00000 4.66582 -0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.45078 4.06947 4.69574 -0.000000 -0.000000 0.000000 14.21128 4.06947 4.63589 -0.000000 -0.000000 0.000000 19.31324 4.05687 2.23923 -0.050629 -0.055658 0.000762 18.86981 4.05687 6.97271 0.050629 -0.055658 -0.000762 9.10932 4.08208 7.03256 0.050629 0.055658 -0.000762 9.55274 4.08208 2.29908 -0.050629 0.055658 0.000762 20.98401 5.40242 4.76649 -0.037888 -0.048505 0.024333 17.19904 5.40242 4.44546 0.037888 -0.048505 -0.024333 7.43855 2.73653 4.50530 0.037888 0.048505 -0.024333 11.22351 2.73653 4.82633 -0.037888 0.048505 0.024333 16.73602 2.73679 9.19792 -0.033101 0.130827 0.025849 21.44703 2.73679 0.01403 0.033101 0.130827 -0.025849 11.68653 5.40216 0.07387 0.033101 -0.130827 -0.025849 6.97553 5.40216 9.25776 -0.033101 -0.130827 0.025849 3.85717 0.00000 2.52320 -0.001208 -0.000000 0.019016 14.80489 0.00000 6.80843 0.001208 -0.000000 -0.019016 2.10932 0.00000 5.70143 -0.006396 -0.000000 -0.043031 16.55274 0.00000 3.63020 0.006396 -0.000000 0.043031 22.92062 6.34875 1.18945 0.013619 0.003408 -0.005784 15.26243 6.34875 8.02250 -0.013619 0.003408 0.005784 5.50193 1.79020 8.08234 -0.013619 -0.003408 0.005784 13.16013 1.79020 1.24929 0.013619 -0.003408 -0.005784 20.12866 3.79789 8.54071 -0.030967 -0.071107 0.101923 18.05439 3.79789 0.67123 0.030967 -0.071107 -0.101923 8.29390 4.34106 0.73107 0.030967 0.071107 -0.101923 10.36816 4.34106 8.60056 -0.030967 0.071107 0.101923 20.58191 4.33283 3.84028 -0.068407 -0.007250 -0.019449 17.60114 4.33283 5.37166 0.068407 -0.007250 0.019449 7.84064 3.80612 5.43151 0.068407 0.007250 0.019449 10.82142 3.80612 3.90012 -0.068407 0.007250 -0.019449 20.42481 5.15269 6.11595 -0.071907 0.009702 -0.035810 17.75824 5.15269 3.09599 0.071907 0.009702 0.035810 7.99775 2.98626 3.15584 0.071907 -0.009702 0.035810 10.66431 2.98626 6.17579 -0.071907 -0.009702 -0.035810 20.54420 6.73599 4.26074 -0.143034 0.123339 -0.091562 17.63885 6.73599 4.95120 0.143034 0.123339 0.091562 7.87836 1.40296 5.01105 0.143034 -0.123339 0.091562 10.78370 1.40296 4.32058 -0.143034 -0.123339 -0.091562 20.06077 1.40356 9.01190 0.068665 0.025787 0.016723 18.12228 1.40356 0.20004 -0.068665 0.025787 -0.016723 8.36178 6.73539 0.25989 -0.068665 -0.025787 -0.016723 10.30028 6.73539 9.07175 0.068665 -0.025787 0.016723 20.92901 3.03051 1.39000 0.041386 -0.102707 -0.079247 17.25404 3.03051 7.82194 -0.041386 -0.102707 0.079247 7.49354 5.10843 7.88178 -0.041386 0.102707 0.079247 11.16852 5.10843 1.44985 0.041386 0.102707 -0.079247 22.46832 5.47072 4.86686 0.208317 -0.029272 -0.003170 15.71473 5.47072 4.34508 -0.208317 -0.029272 0.003170 5.95424 2.66823 4.40493 -0.208317 0.029272 0.003170 12.70782 2.66823 4.92670 0.208317 0.029272 -0.003170 3.39780 2.68588 0.14089 -0.078537 -0.063481 0.013404 15.26426 2.68588 9.19074 0.078537 -0.063481 -0.013404 25.02475 5.45307 9.13090 0.078537 0.063481 -0.013404 13.15830 5.45307 0.08104 -0.078537 0.063481 0.013404 0.73202 0.00000 2.22458 0.108214 -0.000000 -0.166649 17.93004 0.00000 7.10705 -0.108214 -0.000000 0.166649 9.71699 0.00000 6.70769 -0.019729 -0.000000 -0.003046 8.94507 0.00000 2.62394 0.019729 -0.000000 0.003046 3.53776 2.85131 6.12118 0.030774 -0.140342 0.111946 15.12430 2.85131 3.21045 -0.030774 -0.140342 -0.111946 24.88480 5.28764 3.15060 -0.030774 0.140342 -0.111946 13.29825 5.28764 6.06134 0.030774 0.140342 0.111946 19.91364 5.87614 1.46888 -0.050527 -0.056731 0.041363 18.26940 5.87614 7.74306 0.050527 -0.056731 -0.041363 8.50891 2.26281 7.80291 0.050527 0.056731 -0.041363 10.15315 2.26281 1.52872 -0.050527 0.056731 0.041363 19.33346 2.18945 6.21570 0.059040 0.066200 -0.036269 18.84959 2.18945 2.99624 -0.059040 0.066200 0.036269 9.08909 5.94950 3.05609 -0.059040 -0.066200 0.036269 9.57297 5.94950 6.27554 0.059040 -0.066200 -0.036269 3.54109 3.00400 3.21673 -0.024891 0.065873 -0.047120 15.12097 3.00400 6.11490 0.024891 0.065873 0.047120 24.88147 5.13495 6.05505 0.024891 -0.065873 0.047120 13.30158 5.13495 3.15689 -0.024891 -0.065873 -0.047120 12.00975 0.00000 7.89055 -0.017202 -0.000000 -0.018182 6.65231 0.00000 1.44109 0.017202 -0.000000 0.018182 1.72609 0.00000 2.19028 -0.058466 -0.000000 -0.053016 16.93597 0.00000 7.14135 0.058466 -0.000000 0.053016 0.54642 0.00000 3.18652 0.032212 -0.000000 -0.019405 18.11564 0.00000 6.14512 -0.032212 -0.000000 0.019405 10.64567 0.00000 7.10176 0.019543 -0.000000 -0.040521 8.01639 0.00000 2.22987 -0.019543 -0.000000 0.040521 9.13312 0.00000 7.48786 0.070391 -0.000000 -0.030224 9.52894 0.00000 1.84377 -0.070391 -0.000000 0.030224 4.18005 2.49832 6.81441 -0.040606 0.043575 -0.053814 14.48201 2.49832 2.51722 0.040606 0.043575 0.053814 24.24250 5.64063 2.45738 0.040606 -0.043575 0.053814 13.94054 5.64063 6.75457 -0.040606 -0.043575 -0.053814 2.97995 2.07832 5.86718 0.050935 0.040713 -0.027215 15.68211 2.07832 3.46445 -0.050935 0.040713 0.027215 25.44260 6.06063 3.40461 -0.050935 -0.040713 0.027215 12.74045 6.06063 5.80733 0.050935 -0.040713 -0.027215 20.88365 5.93344 1.28166 0.157855 -0.032917 -0.087924 17.29940 5.93344 7.93028 -0.157855 -0.032917 0.087924 7.53891 2.20551 7.99012 -0.157855 0.032917 0.087924 11.12316 2.20551 1.34151 0.157855 0.032917 -0.087924 19.79670 6.40522 2.28537 0.012146 0.052839 0.074686 18.38635 6.40522 6.92657 -0.012146 0.052839 -0.074686 8.62585 1.73373 6.98642 -0.012146 -0.052839 -0.074686 10.03621 1.73373 2.34521 0.012146 -0.052839 0.074686 20.18405 1.79964 5.92595 0.009393 0.020848 -0.063942 17.99900 1.79964 3.28599 -0.009393 0.020848 0.063942 8.23850 6.33931 3.34583 -0.009393 -0.020848 0.063942 10.42356 6.33931 5.98580 0.009393 -0.020848 -0.063942 19.00475 1.58245 6.91336 -0.023756 0.022609 -0.044061 19.17830 1.58245 2.29859 0.023756 0.022609 0.044061 9.41781 6.55650 2.35843 0.023756 -0.022609 0.044061 9.24425 6.55650 6.97320 -0.023756 -0.022609 -0.044061 3.67470 2.03165 3.12886 0.017159 -0.065005 -0.001853 14.98736 2.03165 6.20277 -0.017159 -0.065005 0.001853 24.74786 6.10730 6.14293 -0.017159 0.065005 0.001853 13.43519 6.10730 3.06902 0.017159 0.065005 -0.001853 22.22481 3.18337 2.60000 -0.031145 0.048227 -0.017662 15.95824 3.18337 6.61194 0.031145 0.048227 0.017662 6.19775 4.95558 6.67179 0.031145 -0.048227 0.017662 12.46432 4.95558 2.65985 -0.031145 -0.048227 -0.017662 12.94477 0.00000 7.55782 0.036358 -0.000000 0.007517 5.71729 0.00000 1.77381 -0.036358 -0.000000 -0.007517 12.02433 0.00000 8.87039 -0.022429 -0.000000 0.074498 6.63774 0.00000 0.46124 0.022429 -0.000000 -0.074498 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3557539190 eV energy without entropy= -688.3557539190 energy(sigma->0) = -688.35575392 d Force = 0.1557677E-01[-0.200E-02, 0.332E-01] d Energy = 0.1723219E-01-0.166E-02 d Force =-0.3445935E+01[-0.338E+01,-0.351E+01] d Ewald =-0.5061534E+01 0.162E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8922985E-02 (-0.5727761E+00) number of electron 559.9999986 magnetization augmentation part 35.1683249 magnetization free energy = -0.675989315996E+03 energy without entropy= -0.675989315996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1100918E-01 (-0.1352815E-01) number of electron 559.9999986 magnetization augmentation part 35.1565203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9357 0.9357 free energy = -0.676000325176E+03 energy without entropy= -0.676000325176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.8788507E-03 (-0.3257358E-03) number of electron 559.9999986 magnetization augmentation part 35.1539128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3497 1.1062 1.5932 free energy = -0.675999446325E+03 energy without entropy= -0.675999446325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1831969E-03 (-0.1909252E-03) number of electron 559.9999986 magnetization augmentation part 35.1559040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 2.1006 1.0011 1.0011 free energy = -0.675999263128E+03 energy without entropy= -0.675999263128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2826710E-06 (-0.2882895E-04) number of electron 559.9999986 magnetization augmentation part 35.1562064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3614 2.4450 1.0923 1.0923 0.8159 free energy = -0.675999262845E+03 energy without entropy= -0.675999262845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4566427E-05 (-0.7244192E-05) number of electron 559.9999986 magnetization augmentation part 35.1562064 magnetization free energy = -0.675999267412E+03 energy without entropy= -0.675999267412E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2964 2 -35.2964 3 -35.0453 4 -35.0453 5 -34.8702 6 -34.8702 7 -34.8702 8 -34.8702 9 -39.0231 10 -39.6119 11 -38.8443 12 -38.8443 13 -38.7772 14 -38.7772 15 -38.7772 16 -38.7772 17 -94.9245 18 -94.9245 19 -94.9245 20 -94.9245 21 -94.7695 22 -94.7695 23 -94.7695 24 -94.7695 25 -93.8900 26 -93.8900 27 -93.5214 28 -93.5214 29 -93.1967 30 -93.1967 31 -93.1967 32 -93.1967 33 -74.3005 34 -74.3005 35 -74.3005 36 -74.3005 37 -74.4075 38 -74.4075 39 -74.4075 40 -74.4075 41 -74.4540 42 -74.4539 43 -74.4540 44 -74.4539 45 -74.5668 46 -74.5668 47 -74.5668 48 -74.5668 49 -74.4996 50 -74.4996 51 -74.4996 52 -74.4996 53 -74.4470 54 -74.4470 55 -74.4470 56 -74.4470 57 -74.5094 58 -74.5094 59 -74.5094 60 -74.5094 61 -74.0820 62 -74.0820 63 -74.0820 64 -74.0820 65 -75.6684 66 -75.6684 67 -75.1243 68 -75.1243 69 -75.1117 70 -75.1117 71 -75.1117 72 -75.1117 73 -74.7117 74 -74.7117 75 -74.7117 76 -74.7117 77 -74.9985 78 -74.9985 79 -74.9985 80 -74.9985 81 -74.9476 82 -74.9476 83 -74.9476 84 -74.9476 85 -75.1190 86 -75.1190 87 -38.8571 88 -38.8571 89 -39.4002 90 -39.4002 91 -38.0062 92 -38.0062 93 -39.2481 94 -39.2481 95 -38.2067 96 -38.2068 97 -38.2067 98 -38.2068 99 -38.7621 100 -38.7621 101 -38.7621 102 -38.7621 103 -38.0232 104 -38.0231 105 -38.0232 106 -38.0231 107 -38.5427 108 -38.5427 109 -38.5427 110 -38.5427 111 -38.6640 112 -38.6641 113 -38.6640 114 -38.6641 115 -38.6663 116 -38.6663 117 -38.6663 118 -38.6663 119 -38.5327 120 -38.5327 121 -38.5327 122 -38.5327 123 -38.1675 124 -38.1675 125 -38.1675 126 -38.1675 127 -38.5754 128 -38.5754 129 -38.7545 130 -38.7545 E-fermi : -0.1852 XC(G=0): -8.6191 alpha+bet : -7.8472 Fermi energy: -0.1852137279 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0197 2.00000 2 -28.0197 2.00000 3 -27.7839 2.00000 4 -27.7839 2.00000 5 -27.6069 2.00000 6 -27.6069 2.00000 7 -27.5999 2.00000 8 -27.5999 2.00000 9 -23.4085 2.00000 10 -23.3986 2.00000 11 -23.3431 2.00000 12 -23.3400 2.00000 13 -23.1836 2.00000 14 -23.1764 2.00000 15 -23.1219 2.00000 16 -23.1160 2.00000 17 -20.3876 2.00000 18 -20.3779 2.00000 19 -20.0991 2.00000 20 -20.0832 2.00000 21 -19.8351 2.00000 22 -19.8312 2.00000 23 -19.7617 2.00000 24 -19.7438 2.00000 25 -19.7433 2.00000 26 -19.7284 2.00000 27 -19.6825 2.00000 28 -19.6597 2.00000 29 -19.6468 2.00000 30 -19.6457 2.00000 31 -19.6443 2.00000 32 -19.6130 2.00000 33 -19.5939 2.00000 34 -19.5842 2.00000 35 -19.5201 2.00000 36 -19.5077 2.00000 37 -19.3557 2.00000 38 -19.3500 2.00000 39 -19.2287 2.00000 40 -19.2039 2.00000 41 -19.1674 2.00000 42 -19.1622 2.00000 43 -19.1250 2.00000 44 -19.1210 2.00000 45 -19.1176 2.00000 46 -19.1084 2.00000 47 -19.0911 2.00000 48 -19.0708 2.00000 49 -19.0618 2.00000 50 -19.0496 2.00000 51 -19.0057 2.00000 52 -19.0019 2.00000 53 -18.9795 2.00000 54 -18.9668 2.00000 55 -18.9531 2.00000 56 -18.9221 2.00000 57 -18.9200 2.00000 58 -18.9188 2.00000 59 -18.8680 2.00000 60 -18.8535 2.00000 61 -18.8119 2.00000 62 -18.7995 2.00000 63 -13.5574 2.00000 64 -13.5563 2.00000 65 -13.0714 2.00000 66 -13.0710 2.00000 67 -12.9490 2.00000 68 -12.9466 2.00000 69 -12.8172 2.00000 70 -12.8159 2.00000 71 -11.5393 2.00000 72 -11.5392 2.00000 73 -11.5205 2.00000 74 -11.5183 2.00000 75 -11.4948 2.00000 76 -11.4948 2.00000 77 -11.3218 2.00000 78 -11.3204 2.00000 79 -11.2873 2.00000 80 -11.2839 2.00000 81 -11.2763 2.00000 82 -11.2746 2.00000 83 -11.2025 2.00000 84 -11.1963 2.00000 85 -11.1584 2.00000 86 -11.1534 2.00000 87 -11.1229 2.00000 88 -11.1210 2.00000 89 -11.1074 2.00000 90 -11.1056 2.00000 91 -11.1049 2.00000 92 -11.1013 2.00000 93 -11.0886 2.00000 94 -11.0885 2.00000 95 -9.4859 2.00000 96 -9.2983 2.00000 97 -9.2482 2.00000 98 -9.1732 2.00000 99 -9.0631 2.00000 100 -8.8768 2.00000 101 -8.8509 2.00000 102 -8.7233 2.00000 103 -8.1906 2.00000 104 -8.1664 2.00000 105 -8.0115 2.00000 106 -7.9859 2.00000 107 -7.7670 2.00000 108 -7.7522 2.00000 109 -7.7397 2.00000 110 -7.7038 2.00000 111 -7.6106 2.00000 112 -7.6037 2.00000 113 -7.5413 2.00000 114 -7.5244 2.00000 115 -7.5220 2.00000 116 -7.4797 2.00000 117 -7.4670 2.00000 118 -7.4226 2.00000 119 -7.3590 2.00000 120 -7.3468 2.00000 121 -7.3002 2.00000 122 -7.2865 2.00000 123 -7.2173 2.00000 124 -7.0967 2.00000 125 -7.0259 2.00000 126 -7.0185 2.00000 127 -6.9783 2.00000 128 -6.9205 2.00000 129 -6.8282 2.00000 130 -6.7484 2.00000 131 -6.6224 2.00000 132 -6.6180 2.00000 133 -6.6077 2.00000 134 -6.5882 2.00000 135 -6.5693 2.00000 136 -6.4839 2.00000 137 -6.4468 2.00000 138 -6.3611 2.00000 139 -6.3144 2.00000 140 -6.2572 2.00000 141 -6.2550 2.00000 142 -6.2192 2.00000 143 -6.1438 2.00000 144 -6.1326 2.00000 145 -6.0162 2.00000 146 -5.9983 2.00000 147 -5.8211 2.00000 148 -5.7758 2.00000 149 -5.4963 2.00000 150 -5.4766 2.00000 151 -5.3418 2.00000 152 -5.3275 2.00000 153 -5.3246 2.00000 154 -5.2539 2.00000 155 -4.9749 2.00000 156 -4.8974 2.00000 157 -4.8854 2.00000 158 -4.7207 2.00000 159 -4.6451 2.00000 160 -4.6021 2.00000 161 -4.5801 2.00000 162 -4.4632 2.00000 163 -4.4584 2.00000 164 -4.3147 2.00000 165 -4.2847 2.00000 166 -4.2642 2.00000 167 -4.1071 2.00000 168 -4.0824 2.00000 169 -3.8780 2.00000 170 -3.7330 2.00000 171 -3.6511 2.00000 172 -3.6413 2.00000 173 -3.5363 2.00000 174 -3.5290 2.00000 175 -3.5098 2.00000 176 -3.4993 2.00000 177 -3.4804 2.00000 178 -3.4264 2.00000 179 -3.4229 2.00000 180 -3.4221 2.00000 181 -3.3776 2.00000 182 -3.3218 2.00000 183 -3.2857 2.00000 184 -3.2742 2.00000 185 -3.2611 2.00000 186 -3.2442 2.00000 187 -3.1936 2.00000 188 -3.1375 2.00000 189 -3.1330 2.00000 190 -3.0852 2.00000 191 -3.0268 2.00000 192 -3.0265 2.00000 193 -3.0175 2.00000 194 -3.0056 2.00000 195 -2.9718 2.00000 196 -2.9094 2.00000 197 -2.8903 2.00000 198 -2.8607 2.00000 199 -2.8339 2.00000 200 -2.7999 2.00000 201 -2.7803 2.00000 202 -2.6947 2.00000 203 -2.6320 2.00000 204 -2.6211 2.00000 205 -2.6095 2.00000 206 -2.5813 2.00000 207 -2.5792 2.00000 208 -2.5103 2.00000 209 -2.4699 2.00000 210 -2.4225 2.00000 211 -2.3954 2.00000 212 -2.3348 2.00000 213 -2.3146 2.00000 214 -2.3105 2.00000 215 -2.2792 2.00000 216 -2.2717 2.00000 217 -2.2258 2.00000 218 -2.1847 2.00000 219 -2.0618 2.00000 220 -2.0508 2.00000 221 -2.0335 2.00000 222 -1.9723 2.00000 223 -1.8585 2.00000 224 -1.8366 2.00000 225 -1.8067 2.00000 226 -1.7936 2.00000 227 -1.7707 2.00000 228 -1.7498 2.00000 229 -1.6999 2.00000 230 -1.6958 2.00000 231 -1.6619 2.00000 232 -1.6383 2.00000 233 -1.6055 2.00000 234 -1.5887 2.00000 235 -1.5807 2.00000 236 -1.5047 2.00000 237 -1.5020 2.00000 238 -1.4291 2.00000 239 -1.4005 2.00000 240 -1.3668 2.00000 241 -1.3665 2.00000 242 -1.3371 2.00000 243 -1.2564 2.00000 244 -1.2547 2.00000 245 -1.2031 2.00000 246 -1.1574 2.00000 247 -1.1486 2.00000 248 -1.1336 2.00000 249 -1.0981 2.00000 250 -1.0923 2.00000 251 -1.0468 2.00000 252 -1.0297 2.00000 253 -1.0182 2.00000 254 -1.0151 2.00000 255 -0.9963 2.00000 256 -0.9648 2.00000 257 -0.9587 2.00000 258 -0.9518 2.00000 259 -0.9459 2.00000 260 -0.9158 2.00000 261 -0.9139 2.00000 262 -0.9018 2.00000 263 -0.8955 2.00000 264 -0.8583 2.00000 265 -0.8552 2.00000 266 -0.8463 2.00000 267 -0.8021 2.00000 268 -0.7955 2.00000 269 -0.7821 2.00000 270 -0.7789 2.00000 271 -0.7532 2.00000 272 -0.7431 2.00000 273 -0.7084 2.00000 274 -0.7051 2.00000 275 -0.6238 2.00000 276 -0.5934 2.00000 277 -0.5932 2.00000 278 -0.5877 2.00000 279 -0.4732 2.00000 280 -0.4539 2.00000 281 4.5514 0.00000 282 5.5789 0.00000 283 5.8115 0.00000 284 6.2191 0.00000 285 6.3653 0.00000 286 6.5068 0.00000 287 6.5224 0.00000 288 6.6349 0.00000 289 6.6755 0.00000 290 6.7362 0.00000 291 6.9921 0.00000 292 7.0013 0.00000 293 7.0526 0.00000 294 7.1435 0.00000 295 7.2372 0.00000 296 7.2833 0.00000 297 7.3580 0.00000 298 7.4004 0.00000 299 7.4581 0.00000 300 7.5465 0.00000 301 7.6397 0.00000 302 7.6922 0.00000 303 7.6983 0.00000 304 7.7362 0.00000 305 7.7437 0.00000 306 7.8163 0.00000 307 7.8638 0.00000 308 7.8918 0.00000 309 7.9233 0.00000 310 7.9478 0.00000 311 7.9800 0.00000 312 8.0384 0.00000 313 8.0469 0.00000 314 8.0583 0.00000 315 8.1656 0.00000 316 8.1770 0.00000 317 8.1789 0.00000 318 8.1824 0.00000 319 8.1838 0.00000 320 8.1970 0.00000 321 8.2326 0.00000 322 8.2664 0.00000 323 8.3767 0.00000 324 8.4075 0.00000 325 8.4109 0.00000 326 8.4372 0.00000 327 8.4819 0.00000 328 8.4832 0.00000 329 8.4983 0.00000 330 8.6268 0.00000 331 8.6928 0.00000 332 8.7039 0.00000 333 8.7058 0.00000 334 8.7277 0.00000 335 8.7525 0.00000 336 8.8003 0.00000 337 8.8023 0.00000 338 8.8131 0.00000 339 8.8208 0.00000 340 8.8589 0.00000 341 8.8866 0.00000 342 8.9463 0.00000 343 8.9722 0.00000 344 9.0187 0.00000 345 9.0417 0.00000 346 9.0526 0.00000 347 9.0578 0.00000 348 9.0664 0.00000 349 9.0976 0.00000 350 9.1375 0.00000 351 9.1640 0.00000 352 9.2056 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0197 2.00000 2 -28.0197 2.00000 3 -27.7839 2.00000 4 -27.7839 2.00000 5 -27.6069 2.00000 6 -27.6069 2.00000 7 -27.5999 2.00000 8 -27.5999 2.00000 9 -23.4077 2.00000 10 -23.3995 2.00000 11 -23.3440 2.00000 12 -23.3391 2.00000 13 -23.1841 2.00000 14 -23.1758 2.00000 15 -23.1212 2.00000 16 -23.1166 2.00000 17 -20.3876 2.00000 18 -20.3778 2.00000 19 -20.0991 2.00000 20 -20.0833 2.00000 21 -19.8334 2.00000 22 -19.8331 2.00000 23 -19.7575 2.00000 24 -19.7513 2.00000 25 -19.7362 2.00000 26 -19.7340 2.00000 27 -19.6748 2.00000 28 -19.6546 2.00000 29 -19.6496 2.00000 30 -19.6490 2.00000 31 -19.6433 2.00000 32 -19.6288 2.00000 33 -19.5867 2.00000 34 -19.5820 2.00000 35 -19.5182 2.00000 36 -19.5081 2.00000 37 -19.3540 2.00000 38 -19.3515 2.00000 39 -19.2270 2.00000 40 -19.2099 2.00000 41 -19.1724 2.00000 42 -19.1554 2.00000 43 -19.1217 2.00000 44 -19.1188 2.00000 45 -19.1177 2.00000 46 -19.1136 2.00000 47 -19.0887 2.00000 48 -19.0732 2.00000 49 -19.0643 2.00000 50 -19.0411 2.00000 51 -19.0109 2.00000 52 -19.0010 2.00000 53 -18.9802 2.00000 54 -18.9670 2.00000 55 -18.9530 2.00000 56 -18.9215 2.00000 57 -18.9202 2.00000 58 -18.9188 2.00000 59 -18.8669 2.00000 60 -18.8542 2.00000 61 -18.8127 2.00000 62 -18.7990 2.00000 63 -13.5569 2.00000 64 -13.5568 2.00000 65 -13.0716 2.00000 66 -13.0707 2.00000 67 -12.9482 2.00000 68 -12.9474 2.00000 69 -12.8168 2.00000 70 -12.8160 2.00000 71 -11.5396 2.00000 72 -11.5391 2.00000 73 -11.5198 2.00000 74 -11.5189 2.00000 75 -11.4948 2.00000 76 -11.4947 2.00000 77 -11.3211 2.00000 78 -11.3210 2.00000 79 -11.2866 2.00000 80 -11.2858 2.00000 81 -11.2756 2.00000 82 -11.2749 2.00000 83 -11.1996 2.00000 84 -11.1994 2.00000 85 -11.1558 2.00000 86 -11.1556 2.00000 87 -11.1221 2.00000 88 -11.1220 2.00000 89 -11.1074 2.00000 90 -11.1067 2.00000 91 -11.1029 2.00000 92 -11.1026 2.00000 93 -11.0886 2.00000 94 -11.0885 2.00000 95 -9.4437 2.00000 96 -9.3930 2.00000 97 -9.2095 2.00000 98 -9.1432 2.00000 99 -9.0340 2.00000 100 -8.9511 2.00000 101 -8.8050 2.00000 102 -8.7452 2.00000 103 -8.1907 2.00000 104 -8.1677 2.00000 105 -8.0097 2.00000 106 -7.9836 2.00000 107 -7.7615 2.00000 108 -7.7519 2.00000 109 -7.7402 2.00000 110 -7.7098 2.00000 111 -7.6085 2.00000 112 -7.6007 2.00000 113 -7.5333 2.00000 114 -7.5322 2.00000 115 -7.4942 2.00000 116 -7.4817 2.00000 117 -7.4487 2.00000 118 -7.4436 2.00000 119 -7.3700 2.00000 120 -7.3424 2.00000 121 -7.3044 2.00000 122 -7.2370 2.00000 123 -7.2301 2.00000 124 -7.1293 2.00000 125 -7.0937 2.00000 126 -7.0203 2.00000 127 -6.9959 2.00000 128 -6.9345 2.00000 129 -6.7217 2.00000 130 -6.7072 2.00000 131 -6.6975 2.00000 132 -6.6463 2.00000 133 -6.5866 2.00000 134 -6.5732 2.00000 135 -6.5149 2.00000 136 -6.4882 2.00000 137 -6.4600 2.00000 138 -6.4176 2.00000 139 -6.2951 2.00000 140 -6.2705 2.00000 141 -6.2360 2.00000 142 -6.2314 2.00000 143 -6.1364 2.00000 144 -6.1350 2.00000 145 -6.0211 2.00000 146 -5.9899 2.00000 147 -5.8132 2.00000 148 -5.7855 2.00000 149 -5.4841 2.00000 150 -5.4764 2.00000 151 -5.3419 2.00000 152 -5.3413 2.00000 153 -5.3282 2.00000 154 -5.2554 2.00000 155 -4.9331 2.00000 156 -4.9258 2.00000 157 -4.8315 2.00000 158 -4.7844 2.00000 159 -4.6625 2.00000 160 -4.5779 2.00000 161 -4.5453 2.00000 162 -4.4878 2.00000 163 -4.4627 2.00000 164 -4.3248 2.00000 165 -4.2755 2.00000 166 -4.2752 2.00000 167 -4.1122 2.00000 168 -4.0761 2.00000 169 -3.8872 2.00000 170 -3.7365 2.00000 171 -3.6353 2.00000 172 -3.6294 2.00000 173 -3.5656 2.00000 174 -3.5308 2.00000 175 -3.5077 2.00000 176 -3.5071 2.00000 177 -3.4555 2.00000 178 -3.4526 2.00000 179 -3.4409 2.00000 180 -3.4401 2.00000 181 -3.3461 2.00000 182 -3.3433 2.00000 183 -3.2856 2.00000 184 -3.2539 2.00000 185 -3.2229 2.00000 186 -3.2099 2.00000 187 -3.1834 2.00000 188 -3.1596 2.00000 189 -3.1281 2.00000 190 -3.1159 2.00000 191 -3.0465 2.00000 192 -3.0339 2.00000 193 -3.0165 2.00000 194 -2.9607 2.00000 195 -2.9589 2.00000 196 -2.9347 2.00000 197 -2.9097 2.00000 198 -2.9046 2.00000 199 -2.8389 2.00000 200 -2.7976 2.00000 201 -2.7146 2.00000 202 -2.6983 2.00000 203 -2.6250 2.00000 204 -2.6238 2.00000 205 -2.6107 2.00000 206 -2.6056 2.00000 207 -2.5350 2.00000 208 -2.5174 2.00000 209 -2.4694 2.00000 210 -2.4291 2.00000 211 -2.3685 2.00000 212 -2.3650 2.00000 213 -2.3014 2.00000 214 -2.2970 2.00000 215 -2.2768 2.00000 216 -2.2693 2.00000 217 -2.2308 2.00000 218 -2.2138 2.00000 219 -2.0691 2.00000 220 -2.0437 2.00000 221 -2.0283 2.00000 222 -1.9973 2.00000 223 -1.8548 2.00000 224 -1.8185 2.00000 225 -1.8106 2.00000 226 -1.7714 2.00000 227 -1.7703 2.00000 228 -1.7298 2.00000 229 -1.7096 2.00000 230 -1.6982 2.00000 231 -1.6652 2.00000 232 -1.6600 2.00000 233 -1.6112 2.00000 234 -1.5726 2.00000 235 -1.5555 2.00000 236 -1.5461 2.00000 237 -1.5015 2.00000 238 -1.4323 2.00000 239 -1.4071 2.00000 240 -1.3753 2.00000 241 -1.3383 2.00000 242 -1.3354 2.00000 243 -1.2686 2.00000 244 -1.2639 2.00000 245 -1.2282 2.00000 246 -1.1568 2.00000 247 -1.1372 2.00000 248 -1.1124 2.00000 249 -1.0893 2.00000 250 -1.0734 2.00000 251 -1.0713 2.00000 252 -1.0429 2.00000 253 -1.0204 2.00000 254 -1.0187 2.00000 255 -0.9973 2.00000 256 -0.9772 2.00000 257 -0.9575 2.00000 258 -0.9437 2.00000 259 -0.9238 2.00000 260 -0.9145 2.00000 261 -0.9114 2.00000 262 -0.9037 2.00000 263 -0.8790 2.00000 264 -0.8699 2.00000 265 -0.8299 2.00000 266 -0.8289 2.00000 267 -0.8220 2.00000 268 -0.7967 2.00000 269 -0.7960 2.00000 270 -0.7872 2.00000 271 -0.7489 2.00000 272 -0.7455 2.00000 273 -0.7252 2.00000 274 -0.7089 2.00000 275 -0.6483 2.00000 276 -0.5990 2.00000 277 -0.5877 2.00000 278 -0.5512 2.00000 279 -0.4783 2.00000 280 -0.4636 2.00000 281 4.8729 0.00000 282 5.0644 0.00000 283 5.9374 0.00000 284 6.1015 0.00000 285 6.3670 0.00000 286 6.4363 0.00000 287 6.5193 0.00000 288 6.6338 0.00000 289 6.7363 0.00000 290 6.8955 0.00000 291 6.9666 0.00000 292 7.0912 0.00000 293 7.1795 0.00000 294 7.2028 0.00000 295 7.2732 0.00000 296 7.3225 0.00000 297 7.3555 0.00000 298 7.4452 0.00000 299 7.4780 0.00000 300 7.5262 0.00000 301 7.5742 0.00000 302 7.6239 0.00000 303 7.6785 0.00000 304 7.6790 0.00000 305 7.7318 0.00000 306 7.7616 0.00000 307 7.8517 0.00000 308 7.8964 0.00000 309 7.9236 0.00000 310 7.9472 0.00000 311 7.9674 0.00000 312 8.0043 0.00000 313 8.0466 0.00000 314 8.0796 0.00000 315 8.0993 0.00000 316 8.1404 0.00000 317 8.1440 0.00000 318 8.1902 0.00000 319 8.1985 0.00000 320 8.2376 0.00000 321 8.2672 0.00000 322 8.2790 0.00000 323 8.3974 0.00000 324 8.4079 0.00000 325 8.4529 0.00000 326 8.4612 0.00000 327 8.4854 0.00000 328 8.4955 0.00000 329 8.5328 0.00000 330 8.5410 0.00000 331 8.5781 0.00000 332 8.6400 0.00000 333 8.7039 0.00000 334 8.7324 0.00000 335 8.7362 0.00000 336 8.7856 0.00000 337 8.7969 0.00000 338 8.8138 0.00000 339 8.8579 0.00000 340 8.8787 0.00000 341 8.9022 0.00000 342 8.9386 0.00000 343 8.9551 0.00000 344 8.9970 0.00000 345 9.0411 0.00000 346 9.0772 0.00000 347 9.0858 0.00000 348 9.1328 0.00000 349 9.1500 0.00000 350 9.1613 0.00000 351 9.1766 0.00000 352 9.1941 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0197 2.00000 2 -28.0197 2.00000 3 -27.7839 2.00000 4 -27.7839 2.00000 5 -27.6069 2.00000 6 -27.6069 2.00000 7 -27.5999 2.00000 8 -27.5999 2.00000 9 -23.4067 2.00000 10 -23.4004 2.00000 11 -23.3451 2.00000 12 -23.3381 2.00000 13 -23.1847 2.00000 14 -23.1752 2.00000 15 -23.1207 2.00000 16 -23.1172 2.00000 17 -20.3876 2.00000 18 -20.3780 2.00000 19 -20.0990 2.00000 20 -20.0831 2.00000 21 -19.8335 2.00000 22 -19.8334 2.00000 23 -19.7547 2.00000 24 -19.7495 2.00000 25 -19.7440 2.00000 26 -19.7327 2.00000 27 -19.6728 2.00000 28 -19.6619 2.00000 29 -19.6501 2.00000 30 -19.6411 2.00000 31 -19.6367 2.00000 32 -19.6355 2.00000 33 -19.5912 2.00000 34 -19.5766 2.00000 35 -19.5189 2.00000 36 -19.5090 2.00000 37 -19.3525 2.00000 38 -19.3524 2.00000 39 -19.2244 2.00000 40 -19.2147 2.00000 41 -19.1791 2.00000 42 -19.1471 2.00000 43 -19.1230 2.00000 44 -19.1178 2.00000 45 -19.1171 2.00000 46 -19.1102 2.00000 47 -19.0983 2.00000 48 -19.0705 2.00000 49 -19.0574 2.00000 50 -19.0398 2.00000 51 -19.0168 2.00000 52 -19.0024 2.00000 53 -18.9805 2.00000 54 -18.9661 2.00000 55 -18.9506 2.00000 56 -18.9226 2.00000 57 -18.9196 2.00000 58 -18.9194 2.00000 59 -18.8658 2.00000 60 -18.8550 2.00000 61 -18.8136 2.00000 62 -18.7984 2.00000 63 -13.5573 2.00000 64 -13.5564 2.00000 65 -13.0719 2.00000 66 -13.0705 2.00000 67 -12.9482 2.00000 68 -12.9474 2.00000 69 -12.8178 2.00000 70 -12.8150 2.00000 71 -11.5399 2.00000 72 -11.5389 2.00000 73 -11.5196 2.00000 74 -11.5191 2.00000 75 -11.4949 2.00000 76 -11.4947 2.00000 77 -11.3217 2.00000 78 -11.3204 2.00000 79 -11.2865 2.00000 80 -11.2854 2.00000 81 -11.2759 2.00000 82 -11.2757 2.00000 83 -11.2028 2.00000 84 -11.1956 2.00000 85 -11.1578 2.00000 86 -11.1549 2.00000 87 -11.1233 2.00000 88 -11.1205 2.00000 89 -11.1070 2.00000 90 -11.1063 2.00000 91 -11.1055 2.00000 92 -11.1007 2.00000 93 -11.0888 2.00000 94 -11.0885 2.00000 95 -9.4880 2.00000 96 -9.2843 2.00000 97 -9.2266 2.00000 98 -9.1389 2.00000 99 -9.0948 2.00000 100 -8.9278 2.00000 101 -8.9037 2.00000 102 -8.6512 2.00000 103 -8.1905 2.00000 104 -8.1724 2.00000 105 -8.0124 2.00000 106 -7.9821 2.00000 107 -7.7576 2.00000 108 -7.7533 2.00000 109 -7.7359 2.00000 110 -7.7241 2.00000 111 -7.6213 2.00000 112 -7.5553 2.00000 113 -7.5453 2.00000 114 -7.5252 2.00000 115 -7.4994 2.00000 116 -7.4661 2.00000 117 -7.4617 2.00000 118 -7.4601 2.00000 119 -7.3557 2.00000 120 -7.3454 2.00000 121 -7.3096 2.00000 122 -7.2636 2.00000 123 -7.2581 2.00000 124 -7.1043 2.00000 125 -7.0794 2.00000 126 -7.0085 2.00000 127 -6.9976 2.00000 128 -6.8863 2.00000 129 -6.8293 2.00000 130 -6.7642 2.00000 131 -6.6128 2.00000 132 -6.5987 2.00000 133 -6.5927 2.00000 134 -6.5361 2.00000 135 -6.5247 2.00000 136 -6.4936 2.00000 137 -6.4658 2.00000 138 -6.4602 2.00000 139 -6.3037 2.00000 140 -6.2561 2.00000 141 -6.2372 2.00000 142 -6.2194 2.00000 143 -6.1485 2.00000 144 -6.1286 2.00000 145 -6.0309 2.00000 146 -5.9770 2.00000 147 -5.8057 2.00000 148 -5.7955 2.00000 149 -5.4759 2.00000 150 -5.4692 2.00000 151 -5.3966 2.00000 152 -5.3467 2.00000 153 -5.2790 2.00000 154 -5.2553 2.00000 155 -4.9546 2.00000 156 -4.9058 2.00000 157 -4.8224 2.00000 158 -4.7452 2.00000 159 -4.7254 2.00000 160 -4.5517 2.00000 161 -4.5413 2.00000 162 -4.5310 2.00000 163 -4.4280 2.00000 164 -4.3407 2.00000 165 -4.2944 2.00000 166 -4.2678 2.00000 167 -4.0976 2.00000 168 -4.0782 2.00000 169 -3.8930 2.00000 170 -3.7153 2.00000 171 -3.6537 2.00000 172 -3.6389 2.00000 173 -3.5572 2.00000 174 -3.5426 2.00000 175 -3.5320 2.00000 176 -3.4763 2.00000 177 -3.4618 2.00000 178 -3.4553 2.00000 179 -3.4448 2.00000 180 -3.4266 2.00000 181 -3.3619 2.00000 182 -3.3326 2.00000 183 -3.2734 2.00000 184 -3.2689 2.00000 185 -3.2604 2.00000 186 -3.2046 2.00000 187 -3.1683 2.00000 188 -3.1596 2.00000 189 -3.1311 2.00000 190 -3.0979 2.00000 191 -3.0261 2.00000 192 -3.0198 2.00000 193 -3.0153 2.00000 194 -2.9774 2.00000 195 -2.9516 2.00000 196 -2.9372 2.00000 197 -2.9120 2.00000 198 -2.9004 2.00000 199 -2.8104 2.00000 200 -2.7961 2.00000 201 -2.7158 2.00000 202 -2.6584 2.00000 203 -2.6348 2.00000 204 -2.6218 2.00000 205 -2.6169 2.00000 206 -2.6096 2.00000 207 -2.5984 2.00000 208 -2.4887 2.00000 209 -2.4632 2.00000 210 -2.4366 2.00000 211 -2.4076 2.00000 212 -2.3339 2.00000 213 -2.3065 2.00000 214 -2.2893 2.00000 215 -2.2714 2.00000 216 -2.2626 2.00000 217 -2.2248 2.00000 218 -2.2181 2.00000 219 -2.0718 2.00000 220 -2.0640 2.00000 221 -2.0374 2.00000 222 -1.9554 2.00000 223 -1.8694 2.00000 224 -1.8526 2.00000 225 -1.8255 2.00000 226 -1.7666 2.00000 227 -1.7640 2.00000 228 -1.7471 2.00000 229 -1.7086 2.00000 230 -1.7007 2.00000 231 -1.6557 2.00000 232 -1.6357 2.00000 233 -1.5991 2.00000 234 -1.5691 2.00000 235 -1.5473 2.00000 236 -1.5420 2.00000 237 -1.5164 2.00000 238 -1.4239 2.00000 239 -1.4185 2.00000 240 -1.3581 2.00000 241 -1.3424 2.00000 242 -1.3414 2.00000 243 -1.3166 2.00000 244 -1.2536 2.00000 245 -1.2478 2.00000 246 -1.1539 2.00000 247 -1.1259 2.00000 248 -1.1029 2.00000 249 -1.0931 2.00000 250 -1.0893 2.00000 251 -1.0368 2.00000 252 -1.0313 2.00000 253 -1.0249 2.00000 254 -1.0073 2.00000 255 -0.9852 2.00000 256 -0.9661 2.00000 257 -0.9623 2.00000 258 -0.9393 2.00000 259 -0.9285 2.00000 260 -0.9214 2.00000 261 -0.9107 2.00000 262 -0.9046 2.00000 263 -0.8904 2.00000 264 -0.8618 2.00000 265 -0.8424 2.00000 266 -0.8411 2.00000 267 -0.8221 2.00000 268 -0.8174 2.00000 269 -0.8040 2.00000 270 -0.7653 2.00000 271 -0.7513 2.00000 272 -0.7353 2.00000 273 -0.7271 2.00000 274 -0.7124 2.00000 275 -0.6529 2.00000 276 -0.6134 2.00000 277 -0.5848 2.00000 278 -0.5498 2.00000 279 -0.4670 2.00000 280 -0.4618 2.00000 281 5.0410 0.00000 282 5.2854 0.00000 283 5.3071 0.00000 284 6.0654 0.00000 285 6.3155 0.00000 286 6.4668 0.00000 287 6.7028 0.00000 288 6.7174 0.00000 289 6.7423 0.00000 290 6.8322 0.00000 291 7.0886 0.00000 292 7.1044 0.00000 293 7.2060 0.00000 294 7.2456 0.00000 295 7.3067 0.00000 296 7.3206 0.00000 297 7.4284 0.00000 298 7.4375 0.00000 299 7.4720 0.00000 300 7.4848 0.00000 301 7.5113 0.00000 302 7.6704 0.00000 303 7.6851 0.00000 304 7.7423 0.00000 305 7.7674 0.00000 306 7.7922 0.00000 307 7.8108 0.00000 308 7.8520 0.00000 309 7.9065 0.00000 310 7.9147 0.00000 311 7.9597 0.00000 312 7.9789 0.00000 313 8.0314 0.00000 314 8.0334 0.00000 315 8.1241 0.00000 316 8.1470 0.00000 317 8.1700 0.00000 318 8.1925 0.00000 319 8.2037 0.00000 320 8.2528 0.00000 321 8.2586 0.00000 322 8.3146 0.00000 323 8.3270 0.00000 324 8.4101 0.00000 325 8.4433 0.00000 326 8.4464 0.00000 327 8.4681 0.00000 328 8.5172 0.00000 329 8.5697 0.00000 330 8.5852 0.00000 331 8.6096 0.00000 332 8.6104 0.00000 333 8.6508 0.00000 334 8.6913 0.00000 335 8.7015 0.00000 336 8.7395 0.00000 337 8.7718 0.00000 338 8.7728 0.00000 339 8.8249 0.00000 340 8.8922 0.00000 341 8.9005 0.00000 342 8.9304 0.00000 343 8.9313 0.00000 344 8.9899 0.00000 345 9.0326 0.00000 346 9.0376 0.00000 347 9.0441 0.00000 348 9.0804 0.00000 349 9.1505 0.00000 350 9.2045 0.00000 351 9.2047 0.00000 352 9.2323 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0197 2.00000 2 -28.0197 2.00000 3 -27.7839 2.00000 4 -27.7839 2.00000 5 -27.6069 2.00000 6 -27.6068 2.00000 7 -27.6000 2.00000 8 -27.5999 2.00000 9 -23.4081 2.00000 10 -23.3981 2.00000 11 -23.3429 2.00000 12 -23.3398 2.00000 13 -23.1839 2.00000 14 -23.1768 2.00000 15 -23.1220 2.00000 16 -23.1161 2.00000 17 -20.3845 2.00000 18 -20.3809 2.00000 19 -20.0947 2.00000 20 -20.0878 2.00000 21 -19.8370 2.00000 22 -19.8317 2.00000 23 -19.7839 2.00000 24 -19.7436 2.00000 25 -19.7309 2.00000 26 -19.7168 2.00000 27 -19.6718 2.00000 28 -19.6612 2.00000 29 -19.6481 2.00000 30 -19.6460 2.00000 31 -19.6395 2.00000 32 -19.6188 2.00000 33 -19.5894 2.00000 34 -19.5883 2.00000 35 -19.5445 2.00000 36 -19.4816 2.00000 37 -19.3649 2.00000 38 -19.3381 2.00000 39 -19.2271 2.00000 40 -19.2030 2.00000 41 -19.1674 2.00000 42 -19.1631 2.00000 43 -19.1232 2.00000 44 -19.1209 2.00000 45 -19.1183 2.00000 46 -19.1071 2.00000 47 -19.0847 2.00000 48 -19.0806 2.00000 49 -19.0697 2.00000 50 -19.0432 2.00000 51 -19.0109 2.00000 52 -19.0012 2.00000 53 -18.9788 2.00000 54 -18.9688 2.00000 55 -18.9535 2.00000 56 -18.9247 2.00000 57 -18.9203 2.00000 58 -18.9196 2.00000 59 -18.8674 2.00000 60 -18.8526 2.00000 61 -18.8114 2.00000 62 -18.7989 2.00000 63 -13.5602 2.00000 64 -13.5596 2.00000 65 -13.0653 2.00000 66 -13.0642 2.00000 67 -12.9498 2.00000 68 -12.9472 2.00000 69 -12.8178 2.00000 70 -12.8148 2.00000 71 -11.5406 2.00000 72 -11.5397 2.00000 73 -11.5203 2.00000 74 -11.5189 2.00000 75 -11.4996 2.00000 76 -11.4991 2.00000 77 -11.3189 2.00000 78 -11.3176 2.00000 79 -11.2885 2.00000 80 -11.2848 2.00000 81 -11.2763 2.00000 82 -11.2744 2.00000 83 -11.2040 2.00000 84 -11.1972 2.00000 85 -11.1582 2.00000 86 -11.1530 2.00000 87 -11.1231 2.00000 88 -11.1206 2.00000 89 -11.1073 2.00000 90 -11.1073 2.00000 91 -11.1040 2.00000 92 -11.1011 2.00000 93 -11.0884 2.00000 94 -11.0872 2.00000 95 -9.3770 2.00000 96 -9.2895 2.00000 97 -9.1759 2.00000 98 -9.1535 2.00000 99 -9.0210 2.00000 100 -8.9949 2.00000 101 -8.9576 2.00000 102 -8.8316 2.00000 103 -8.1853 2.00000 104 -8.1734 2.00000 105 -8.0033 2.00000 106 -8.0028 2.00000 107 -7.7553 2.00000 108 -7.7534 2.00000 109 -7.7430 2.00000 110 -7.7414 2.00000 111 -7.6131 2.00000 112 -7.5742 2.00000 113 -7.5389 2.00000 114 -7.5246 2.00000 115 -7.4726 2.00000 116 -7.4624 2.00000 117 -7.4614 2.00000 118 -7.4554 2.00000 119 -7.4257 2.00000 120 -7.3196 2.00000 121 -7.3071 2.00000 122 -7.2661 2.00000 123 -7.2028 2.00000 124 -7.1641 2.00000 125 -7.0593 2.00000 126 -6.9612 2.00000 127 -6.9239 2.00000 128 -6.9097 2.00000 129 -6.7650 2.00000 130 -6.7247 2.00000 131 -6.6619 2.00000 132 -6.6194 2.00000 133 -6.5701 2.00000 134 -6.5385 2.00000 135 -6.5251 2.00000 136 -6.4647 2.00000 137 -6.3987 2.00000 138 -6.3883 2.00000 139 -6.3443 2.00000 140 -6.3205 2.00000 141 -6.3112 2.00000 142 -6.2117 2.00000 143 -6.1960 2.00000 144 -6.1485 2.00000 145 -6.0051 2.00000 146 -5.9941 2.00000 147 -5.8199 2.00000 148 -5.7649 2.00000 149 -5.5068 2.00000 150 -5.4846 2.00000 151 -5.3429 2.00000 152 -5.3001 2.00000 153 -5.2648 2.00000 154 -5.2577 2.00000 155 -4.9989 2.00000 156 -4.9107 2.00000 157 -4.8629 2.00000 158 -4.7375 2.00000 159 -4.6586 2.00000 160 -4.6237 2.00000 161 -4.5322 2.00000 162 -4.4715 2.00000 163 -4.4274 2.00000 164 -4.3674 2.00000 165 -4.2501 2.00000 166 -4.2295 2.00000 167 -4.1193 2.00000 168 -4.1167 2.00000 169 -3.8546 2.00000 170 -3.8390 2.00000 171 -3.6854 2.00000 172 -3.5952 2.00000 173 -3.5737 2.00000 174 -3.5617 2.00000 175 -3.5160 2.00000 176 -3.4784 2.00000 177 -3.4639 2.00000 178 -3.4416 2.00000 179 -3.4238 2.00000 180 -3.3953 2.00000 181 -3.2700 2.00000 182 -3.2580 2.00000 183 -3.2412 2.00000 184 -3.2269 2.00000 185 -3.2149 2.00000 186 -3.2137 2.00000 187 -3.1658 2.00000 188 -3.1363 2.00000 189 -3.1255 2.00000 190 -3.1023 2.00000 191 -3.0925 2.00000 192 -3.0397 2.00000 193 -3.0122 2.00000 194 -2.9923 2.00000 195 -2.9639 2.00000 196 -2.9188 2.00000 197 -2.8850 2.00000 198 -2.8823 2.00000 199 -2.8736 2.00000 200 -2.8134 2.00000 201 -2.7418 2.00000 202 -2.6867 2.00000 203 -2.6815 2.00000 204 -2.6743 2.00000 205 -2.6579 2.00000 206 -2.6239 2.00000 207 -2.5952 2.00000 208 -2.5463 2.00000 209 -2.4600 2.00000 210 -2.4487 2.00000 211 -2.3803 2.00000 212 -2.3610 2.00000 213 -2.3494 2.00000 214 -2.3100 2.00000 215 -2.2739 2.00000 216 -2.2178 2.00000 217 -2.1777 2.00000 218 -2.1684 2.00000 219 -2.0695 2.00000 220 -2.0540 2.00000 221 -1.9889 2.00000 222 -1.9571 2.00000 223 -1.8369 2.00000 224 -1.8216 2.00000 225 -1.7941 2.00000 226 -1.7866 2.00000 227 -1.7426 2.00000 228 -1.7010 2.00000 229 -1.6910 2.00000 230 -1.6843 2.00000 231 -1.6695 2.00000 232 -1.6465 2.00000 233 -1.6298 2.00000 234 -1.6195 2.00000 235 -1.6071 2.00000 236 -1.5832 2.00000 237 -1.4844 2.00000 238 -1.4669 2.00000 239 -1.3884 2.00000 240 -1.3714 2.00000 241 -1.3545 2.00000 242 -1.3175 2.00000 243 -1.2588 2.00000 244 -1.2412 2.00000 245 -1.1817 2.00000 246 -1.1475 2.00000 247 -1.1417 2.00000 248 -1.1382 2.00000 249 -1.0894 2.00000 250 -1.0737 2.00000 251 -1.0618 2.00000 252 -1.0557 2.00000 253 -1.0303 2.00000 254 -1.0283 2.00000 255 -1.0223 2.00000 256 -0.9711 2.00000 257 -0.9666 2.00000 258 -0.9597 2.00000 259 -0.9345 2.00000 260 -0.9216 2.00000 261 -0.9172 2.00000 262 -0.9045 2.00000 263 -0.8924 2.00000 264 -0.8703 2.00000 265 -0.8498 2.00000 266 -0.8319 2.00000 267 -0.8314 2.00000 268 -0.8094 2.00000 269 -0.8066 2.00000 270 -0.7925 2.00000 271 -0.7888 2.00000 272 -0.7536 2.00000 273 -0.7256 2.00000 274 -0.6793 2.00000 275 -0.6224 2.00000 276 -0.5986 2.00000 277 -0.5871 2.00000 278 -0.5839 2.00000 279 -0.4747 2.00000 280 -0.4462 2.00000 281 5.1086 0.00000 282 5.2840 0.00000 283 5.9969 0.00000 284 6.0928 0.00000 285 6.0984 0.00000 286 6.2387 0.00000 287 6.6970 0.00000 288 6.7200 0.00000 289 6.7205 0.00000 290 6.8886 0.00000 291 6.9183 0.00000 292 7.0148 0.00000 293 7.0260 0.00000 294 7.0600 0.00000 295 7.2306 0.00000 296 7.2776 0.00000 297 7.3277 0.00000 298 7.3966 0.00000 299 7.4286 0.00000 300 7.5620 0.00000 301 7.5665 0.00000 302 7.6161 0.00000 303 7.6324 0.00000 304 7.6917 0.00000 305 7.7237 0.00000 306 7.7402 0.00000 307 7.8068 0.00000 308 7.8555 0.00000 309 7.9218 0.00000 310 7.9375 0.00000 311 7.9724 0.00000 312 8.0251 0.00000 313 8.0312 0.00000 314 8.0331 0.00000 315 8.0721 0.00000 316 8.1227 0.00000 317 8.1634 0.00000 318 8.2234 0.00000 319 8.2350 0.00000 320 8.2385 0.00000 321 8.3026 0.00000 322 8.3269 0.00000 323 8.4246 0.00000 324 8.4282 0.00000 325 8.5008 0.00000 326 8.5139 0.00000 327 8.5217 0.00000 328 8.5561 0.00000 329 8.5640 0.00000 330 8.6305 0.00000 331 8.6939 0.00000 332 8.6973 0.00000 333 8.7062 0.00000 334 8.7708 0.00000 335 8.7996 0.00000 336 8.8017 0.00000 337 8.8256 0.00000 338 8.8558 0.00000 339 8.8805 0.00000 340 8.9361 0.00000 341 8.9397 0.00000 342 8.9459 0.00000 343 8.9525 0.00000 344 9.0093 0.00000 345 9.0294 0.00000 346 9.0868 0.00000 347 9.0998 0.00000 348 9.1062 0.00000 349 9.1102 0.00000 350 9.1121 0.00000 351 9.2250 0.00000 352 9.2694 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0197 2.00000 2 -28.0197 2.00000 3 -27.7839 2.00000 4 -27.7839 2.00000 5 -27.6069 2.00000 6 -27.6069 2.00000 7 -27.5999 2.00000 8 -27.5999 2.00000 9 -23.4073 2.00000 10 -23.3991 2.00000 11 -23.3439 2.00000 12 -23.3389 2.00000 13 -23.1846 2.00000 14 -23.1762 2.00000 15 -23.1215 2.00000 16 -23.1168 2.00000 17 -20.3847 2.00000 18 -20.3811 2.00000 19 -20.0947 2.00000 20 -20.0879 2.00000 21 -19.8377 2.00000 22 -19.8345 2.00000 23 -19.7745 2.00000 24 -19.7462 2.00000 25 -19.7357 2.00000 26 -19.7145 2.00000 27 -19.6797 2.00000 28 -19.6542 2.00000 29 -19.6537 2.00000 30 -19.6404 2.00000 31 -19.6358 2.00000 32 -19.6275 2.00000 33 -19.5882 2.00000 34 -19.5879 2.00000 35 -19.5415 2.00000 36 -19.4828 2.00000 37 -19.3656 2.00000 38 -19.3363 2.00000 39 -19.2255 2.00000 40 -19.2099 2.00000 41 -19.1725 2.00000 42 -19.1557 2.00000 43 -19.1234 2.00000 44 -19.1219 2.00000 45 -19.1150 2.00000 46 -19.1076 2.00000 47 -19.0903 2.00000 48 -19.0758 2.00000 49 -19.0646 2.00000 50 -19.0469 2.00000 51 -19.0119 2.00000 52 -19.0026 2.00000 53 -18.9794 2.00000 54 -18.9663 2.00000 55 -18.9540 2.00000 56 -18.9232 2.00000 57 -18.9222 2.00000 58 -18.9192 2.00000 59 -18.8665 2.00000 60 -18.8538 2.00000 61 -18.8121 2.00000 62 -18.7985 2.00000 63 -13.5600 2.00000 64 -13.5599 2.00000 65 -13.0652 2.00000 66 -13.0643 2.00000 67 -12.9488 2.00000 68 -12.9482 2.00000 69 -12.8163 2.00000 70 -12.8161 2.00000 71 -11.5405 2.00000 72 -11.5400 2.00000 73 -11.5200 2.00000 74 -11.5191 2.00000 75 -11.4995 2.00000 76 -11.4992 2.00000 77 -11.3183 2.00000 78 -11.3182 2.00000 79 -11.2876 2.00000 80 -11.2865 2.00000 81 -11.2756 2.00000 82 -11.2749 2.00000 83 -11.2009 2.00000 84 -11.2006 2.00000 85 -11.1556 2.00000 86 -11.1554 2.00000 87 -11.1220 2.00000 88 -11.1218 2.00000 89 -11.1077 2.00000 90 -11.1073 2.00000 91 -11.1025 2.00000 92 -11.1024 2.00000 93 -11.0878 2.00000 94 -11.0877 2.00000 95 -9.3815 2.00000 96 -9.2758 2.00000 97 -9.1740 2.00000 98 -9.1504 2.00000 99 -9.0271 2.00000 100 -8.9998 2.00000 101 -8.9693 2.00000 102 -8.8227 2.00000 103 -8.1855 2.00000 104 -8.1740 2.00000 105 -8.0034 2.00000 106 -8.0010 2.00000 107 -7.7679 2.00000 108 -7.7451 2.00000 109 -7.7391 2.00000 110 -7.7340 2.00000 111 -7.6201 2.00000 112 -7.5951 2.00000 113 -7.5337 2.00000 114 -7.5024 2.00000 115 -7.5013 2.00000 116 -7.4705 2.00000 117 -7.4574 2.00000 118 -7.4366 2.00000 119 -7.3922 2.00000 120 -7.3494 2.00000 121 -7.2901 2.00000 122 -7.2613 2.00000 123 -7.2141 2.00000 124 -7.1606 2.00000 125 -7.0965 2.00000 126 -6.9527 2.00000 127 -6.9244 2.00000 128 -6.9067 2.00000 129 -6.7223 2.00000 130 -6.7170 2.00000 131 -6.6881 2.00000 132 -6.6523 2.00000 133 -6.5478 2.00000 134 -6.5359 2.00000 135 -6.5359 2.00000 136 -6.4733 2.00000 137 -6.4073 2.00000 138 -6.3595 2.00000 139 -6.3455 2.00000 140 -6.3354 2.00000 141 -6.2849 2.00000 142 -6.2110 2.00000 143 -6.1826 2.00000 144 -6.1813 2.00000 145 -6.0092 2.00000 146 -5.9872 2.00000 147 -5.8033 2.00000 148 -5.7818 2.00000 149 -5.4845 2.00000 150 -5.4812 2.00000 151 -5.3398 2.00000 152 -5.3165 2.00000 153 -5.2845 2.00000 154 -5.2569 2.00000 155 -4.9605 2.00000 156 -4.9594 2.00000 157 -4.8145 2.00000 158 -4.7753 2.00000 159 -4.6758 2.00000 160 -4.5733 2.00000 161 -4.5197 2.00000 162 -4.4884 2.00000 163 -4.4526 2.00000 164 -4.3664 2.00000 165 -4.2656 2.00000 166 -4.2240 2.00000 167 -4.1212 2.00000 168 -4.1178 2.00000 169 -3.8549 2.00000 170 -3.8293 2.00000 171 -3.6887 2.00000 172 -3.6115 2.00000 173 -3.5840 2.00000 174 -3.5321 2.00000 175 -3.5079 2.00000 176 -3.5006 2.00000 177 -3.4573 2.00000 178 -3.4342 2.00000 179 -3.4271 2.00000 180 -3.4008 2.00000 181 -3.3045 2.00000 182 -3.2399 2.00000 183 -3.2330 2.00000 184 -3.2129 2.00000 185 -3.2045 2.00000 186 -3.1928 2.00000 187 -3.1559 2.00000 188 -3.1515 2.00000 189 -3.1314 2.00000 190 -3.0927 2.00000 191 -3.0900 2.00000 192 -3.0590 2.00000 193 -3.0529 2.00000 194 -2.9412 2.00000 195 -2.9359 2.00000 196 -2.9311 2.00000 197 -2.8933 2.00000 198 -2.8559 2.00000 199 -2.8426 2.00000 200 -2.8257 2.00000 201 -2.7469 2.00000 202 -2.7455 2.00000 203 -2.6872 2.00000 204 -2.6834 2.00000 205 -2.6370 2.00000 206 -2.6312 2.00000 207 -2.5952 2.00000 208 -2.5854 2.00000 209 -2.4364 2.00000 210 -2.4097 2.00000 211 -2.3745 2.00000 212 -2.3506 2.00000 213 -2.3434 2.00000 214 -2.3363 2.00000 215 -2.2536 2.00000 216 -2.2413 2.00000 217 -2.1949 2.00000 218 -2.1689 2.00000 219 -2.0708 2.00000 220 -2.0539 2.00000 221 -1.9837 2.00000 222 -1.9648 2.00000 223 -1.8354 2.00000 224 -1.8271 2.00000 225 -1.8044 2.00000 226 -1.7898 2.00000 227 -1.7478 2.00000 228 -1.7066 2.00000 229 -1.7009 2.00000 230 -1.6664 2.00000 231 -1.6614 2.00000 232 -1.6583 2.00000 233 -1.6393 2.00000 234 -1.5999 2.00000 235 -1.5740 2.00000 236 -1.5636 2.00000 237 -1.5006 2.00000 238 -1.4899 2.00000 239 -1.4034 2.00000 240 -1.3623 2.00000 241 -1.3358 2.00000 242 -1.3268 2.00000 243 -1.2684 2.00000 244 -1.2512 2.00000 245 -1.2171 2.00000 246 -1.1558 2.00000 247 -1.1217 2.00000 248 -1.1059 2.00000 249 -1.0890 2.00000 250 -1.0871 2.00000 251 -1.0709 2.00000 252 -1.0542 2.00000 253 -1.0242 2.00000 254 -1.0106 2.00000 255 -1.0071 2.00000 256 -0.9825 2.00000 257 -0.9665 2.00000 258 -0.9461 2.00000 259 -0.9424 2.00000 260 -0.9163 2.00000 261 -0.8985 2.00000 262 -0.8941 2.00000 263 -0.8837 2.00000 264 -0.8756 2.00000 265 -0.8652 2.00000 266 -0.8387 2.00000 267 -0.8215 2.00000 268 -0.8037 2.00000 269 -0.7997 2.00000 270 -0.7991 2.00000 271 -0.7876 2.00000 272 -0.7800 2.00000 273 -0.7178 2.00000 274 -0.7063 2.00000 275 -0.6461 2.00000 276 -0.5993 2.00000 277 -0.5870 2.00000 278 -0.5452 2.00000 279 -0.4724 2.00000 280 -0.4623 2.00000 281 5.2492 0.00000 282 5.4969 0.00000 283 5.6573 0.00000 284 5.7268 0.00000 285 6.2679 0.00000 286 6.4072 0.00000 287 6.4989 0.00000 288 6.5346 0.00000 289 6.8054 0.00000 290 6.8468 0.00000 291 6.9970 0.00000 292 7.1216 0.00000 293 7.1312 0.00000 294 7.2146 0.00000 295 7.2528 0.00000 296 7.2770 0.00000 297 7.3110 0.00000 298 7.4196 0.00000 299 7.4611 0.00000 300 7.5254 0.00000 301 7.5349 0.00000 302 7.5776 0.00000 303 7.6358 0.00000 304 7.7488 0.00000 305 7.7711 0.00000 306 7.7934 0.00000 307 7.8350 0.00000 308 7.8800 0.00000 309 7.9054 0.00000 310 7.9592 0.00000 311 7.9641 0.00000 312 7.9961 0.00000 313 8.0123 0.00000 314 8.0615 0.00000 315 8.0810 0.00000 316 8.1238 0.00000 317 8.1247 0.00000 318 8.1790 0.00000 319 8.1791 0.00000 320 8.2335 0.00000 321 8.3111 0.00000 322 8.3486 0.00000 323 8.3527 0.00000 324 8.4288 0.00000 325 8.4482 0.00000 326 8.4822 0.00000 327 8.5084 0.00000 328 8.5293 0.00000 329 8.5789 0.00000 330 8.5985 0.00000 331 8.6586 0.00000 332 8.6738 0.00000 333 8.6935 0.00000 334 8.7397 0.00000 335 8.7631 0.00000 336 8.8147 0.00000 337 8.8196 0.00000 338 8.8471 0.00000 339 8.8656 0.00000 340 8.8684 0.00000 341 8.9497 0.00000 342 8.9585 0.00000 343 9.0304 0.00000 344 9.0336 0.00000 345 9.0775 0.00000 346 9.0912 0.00000 347 9.1038 0.00000 348 9.1086 0.00000 349 9.1573 0.00000 350 9.2227 0.00000 351 9.2404 0.00000 352 9.2576 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0197 2.00000 2 -28.0197 2.00000 3 -27.7839 2.00000 4 -27.7839 2.00000 5 -27.6069 2.00000 6 -27.6069 2.00000 7 -27.6000 2.00000 8 -27.5999 2.00000 9 -23.4063 2.00000 10 -23.4000 2.00000 11 -23.3449 2.00000 12 -23.3380 2.00000 13 -23.1852 2.00000 14 -23.1755 2.00000 15 -23.1209 2.00000 16 -23.1174 2.00000 17 -20.3847 2.00000 18 -20.3810 2.00000 19 -20.0945 2.00000 20 -20.0879 2.00000 21 -19.8400 2.00000 22 -19.8345 2.00000 23 -19.7617 2.00000 24 -19.7467 2.00000 25 -19.7459 2.00000 26 -19.7112 2.00000 27 -19.6883 2.00000 28 -19.6607 2.00000 29 -19.6469 2.00000 30 -19.6466 2.00000 31 -19.6270 2.00000 32 -19.6219 2.00000 33 -19.5885 2.00000 34 -19.5873 2.00000 35 -19.5437 2.00000 36 -19.4847 2.00000 37 -19.3665 2.00000 38 -19.3337 2.00000 39 -19.2232 2.00000 40 -19.2151 2.00000 41 -19.1801 2.00000 42 -19.1474 2.00000 43 -19.1238 2.00000 44 -19.1207 2.00000 45 -19.1130 2.00000 46 -19.1070 2.00000 47 -19.0959 2.00000 48 -19.0767 2.00000 49 -19.0581 2.00000 50 -19.0431 2.00000 51 -19.0193 2.00000 52 -19.0006 2.00000 53 -18.9803 2.00000 54 -18.9670 2.00000 55 -18.9552 2.00000 56 -18.9231 2.00000 57 -18.9208 2.00000 58 -18.9194 2.00000 59 -18.8650 2.00000 60 -18.8549 2.00000 61 -18.8127 2.00000 62 -18.7981 2.00000 63 -13.5603 2.00000 64 -13.5596 2.00000 65 -13.0650 2.00000 66 -13.0645 2.00000 67 -12.9491 2.00000 68 -12.9478 2.00000 69 -12.8178 2.00000 70 -12.8145 2.00000 71 -11.5404 2.00000 72 -11.5402 2.00000 73 -11.5211 2.00000 74 -11.5180 2.00000 75 -11.4994 2.00000 76 -11.4993 2.00000 77 -11.3189 2.00000 78 -11.3176 2.00000 79 -11.2876 2.00000 80 -11.2861 2.00000 81 -11.2759 2.00000 82 -11.2755 2.00000 83 -11.2046 2.00000 84 -11.1963 2.00000 85 -11.1576 2.00000 86 -11.1545 2.00000 87 -11.1236 2.00000 88 -11.1201 2.00000 89 -11.1084 2.00000 90 -11.1065 2.00000 91 -11.1044 2.00000 92 -11.1006 2.00000 93 -11.0884 2.00000 94 -11.0870 2.00000 95 -9.3847 2.00000 96 -9.2645 2.00000 97 -9.1628 2.00000 98 -9.1435 2.00000 99 -9.0578 2.00000 100 -9.0114 2.00000 101 -8.9585 2.00000 102 -8.8162 2.00000 103 -8.1869 2.00000 104 -8.1757 2.00000 105 -8.0029 2.00000 106 -7.9984 2.00000 107 -7.7753 2.00000 108 -7.7518 2.00000 109 -7.7321 2.00000 110 -7.7101 2.00000 111 -7.6259 2.00000 112 -7.6057 2.00000 113 -7.5249 2.00000 114 -7.5081 2.00000 115 -7.5021 2.00000 116 -7.5016 2.00000 117 -7.4487 2.00000 118 -7.4263 2.00000 119 -7.3751 2.00000 120 -7.3320 2.00000 121 -7.3083 2.00000 122 -7.2503 2.00000 123 -7.2325 2.00000 124 -7.1995 2.00000 125 -7.0668 2.00000 126 -6.9513 2.00000 127 -6.8919 2.00000 128 -6.8903 2.00000 129 -6.7423 2.00000 130 -6.7420 2.00000 131 -6.7211 2.00000 132 -6.5911 2.00000 133 -6.5897 2.00000 134 -6.5716 2.00000 135 -6.5047 2.00000 136 -6.4651 2.00000 137 -6.4087 2.00000 138 -6.3476 2.00000 139 -6.3337 2.00000 140 -6.3299 2.00000 141 -6.2843 2.00000 142 -6.2257 2.00000 143 -6.2118 2.00000 144 -6.1512 2.00000 145 -6.0279 2.00000 146 -5.9639 2.00000 147 -5.8008 2.00000 148 -5.7907 2.00000 149 -5.4821 2.00000 150 -5.4534 2.00000 151 -5.3585 2.00000 152 -5.3404 2.00000 153 -5.2751 2.00000 154 -5.2443 2.00000 155 -4.9882 2.00000 156 -4.9420 2.00000 157 -4.8360 2.00000 158 -4.7250 2.00000 159 -4.7161 2.00000 160 -4.5301 2.00000 161 -4.5117 2.00000 162 -4.5103 2.00000 163 -4.4673 2.00000 164 -4.3848 2.00000 165 -4.2434 2.00000 166 -4.2397 2.00000 167 -4.1301 2.00000 168 -4.1128 2.00000 169 -3.8499 2.00000 170 -3.8264 2.00000 171 -3.6920 2.00000 172 -3.6398 2.00000 173 -3.5530 2.00000 174 -3.5206 2.00000 175 -3.5044 2.00000 176 -3.4945 2.00000 177 -3.4645 2.00000 178 -3.4433 2.00000 179 -3.4366 2.00000 180 -3.4021 2.00000 181 -3.2656 2.00000 182 -3.2535 2.00000 183 -3.2523 2.00000 184 -3.2226 2.00000 185 -3.2185 2.00000 186 -3.1617 2.00000 187 -3.1352 2.00000 188 -3.1205 2.00000 189 -3.1177 2.00000 190 -3.1030 2.00000 191 -3.0832 2.00000 192 -3.0701 2.00000 193 -3.0455 2.00000 194 -3.0031 2.00000 195 -2.9808 2.00000 196 -2.9182 2.00000 197 -2.8905 2.00000 198 -2.8603 2.00000 199 -2.8206 2.00000 200 -2.8149 2.00000 201 -2.7372 2.00000 202 -2.7074 2.00000 203 -2.7056 2.00000 204 -2.6712 2.00000 205 -2.6600 2.00000 206 -2.6142 2.00000 207 -2.5784 2.00000 208 -2.5737 2.00000 209 -2.4894 2.00000 210 -2.4125 2.00000 211 -2.3761 2.00000 212 -2.3621 2.00000 213 -2.3388 2.00000 214 -2.3132 2.00000 215 -2.2544 2.00000 216 -2.2382 2.00000 217 -2.2034 2.00000 218 -2.1663 2.00000 219 -2.0726 2.00000 220 -2.0571 2.00000 221 -1.9890 2.00000 222 -1.9702 2.00000 223 -1.8545 2.00000 224 -1.8259 2.00000 225 -1.8140 2.00000 226 -1.7855 2.00000 227 -1.7500 2.00000 228 -1.7139 2.00000 229 -1.7026 2.00000 230 -1.6628 2.00000 231 -1.6563 2.00000 232 -1.6395 2.00000 233 -1.6341 2.00000 234 -1.5966 2.00000 235 -1.5713 2.00000 236 -1.5424 2.00000 237 -1.5006 2.00000 238 -1.4918 2.00000 239 -1.4148 2.00000 240 -1.3547 2.00000 241 -1.3519 2.00000 242 -1.3254 2.00000 243 -1.2980 2.00000 244 -1.2891 2.00000 245 -1.1927 2.00000 246 -1.1532 2.00000 247 -1.1251 2.00000 248 -1.1092 2.00000 249 -1.0866 2.00000 250 -1.0703 2.00000 251 -1.0517 2.00000 252 -1.0441 2.00000 253 -1.0167 2.00000 254 -1.0060 2.00000 255 -0.9974 2.00000 256 -0.9862 2.00000 257 -0.9523 2.00000 258 -0.9402 2.00000 259 -0.9291 2.00000 260 -0.9242 2.00000 261 -0.9186 2.00000 262 -0.9096 2.00000 263 -0.8988 2.00000 264 -0.8640 2.00000 265 -0.8478 2.00000 266 -0.8418 2.00000 267 -0.8346 2.00000 268 -0.8247 2.00000 269 -0.8059 2.00000 270 -0.7869 2.00000 271 -0.7826 2.00000 272 -0.7742 2.00000 273 -0.7209 2.00000 274 -0.7072 2.00000 275 -0.6584 2.00000 276 -0.6133 2.00000 277 -0.5795 2.00000 278 -0.5402 2.00000 279 -0.4674 2.00000 280 -0.4580 2.00000 281 5.3364 0.00000 282 5.5228 0.00000 283 5.7540 0.00000 284 5.8607 0.00000 285 5.8724 0.00000 286 6.1620 0.00000 287 6.4846 0.00000 288 6.6521 0.00000 289 6.7032 0.00000 290 6.8369 0.00000 291 7.1177 0.00000 292 7.1221 0.00000 293 7.2265 0.00000 294 7.2663 0.00000 295 7.2691 0.00000 296 7.2698 0.00000 297 7.3536 0.00000 298 7.4393 0.00000 299 7.4445 0.00000 300 7.5090 0.00000 301 7.5726 0.00000 302 7.6864 0.00000 303 7.7460 0.00000 304 7.7686 0.00000 305 7.7718 0.00000 306 7.7734 0.00000 307 7.8122 0.00000 308 7.8611 0.00000 309 7.8657 0.00000 310 7.9798 0.00000 311 7.9836 0.00000 312 8.0420 0.00000 313 8.0603 0.00000 314 8.0666 0.00000 315 8.0803 0.00000 316 8.1171 0.00000 317 8.1618 0.00000 318 8.1944 0.00000 319 8.2002 0.00000 320 8.2419 0.00000 321 8.2448 0.00000 322 8.2649 0.00000 323 8.2684 0.00000 324 8.2788 0.00000 325 8.4419 0.00000 326 8.4640 0.00000 327 8.4832 0.00000 328 8.6014 0.00000 329 8.6163 0.00000 330 8.6181 0.00000 331 8.6638 0.00000 332 8.6672 0.00000 333 8.6848 0.00000 334 8.7254 0.00000 335 8.7285 0.00000 336 8.7299 0.00000 337 8.7550 0.00000 338 8.7789 0.00000 339 8.8272 0.00000 340 8.8669 0.00000 341 8.9491 0.00000 342 8.9944 0.00000 343 9.0288 0.00000 344 9.0808 0.00000 345 9.1081 0.00000 346 9.1372 0.00000 347 9.1535 0.00000 348 9.1913 0.00000 349 9.2016 0.00000 350 9.2106 0.00000 351 9.2245 0.00000 352 9.2857 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.144 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 0.144 -2.156 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.734 0.000 -0.000 -16.488 0.000 -0.000 -0.001 -0.001 0.000 -16.737 0.001 0.000 -16.491 0.001 -0.002 -0.003 -0.000 0.001 -16.736 -0.000 0.001 -16.490 -0.000 -0.000 -16.488 0.000 -0.000 -16.239 0.000 -0.000 -0.001 -0.001 0.000 -16.491 0.001 0.000 -16.241 0.001 -0.002 -0.003 -0.000 0.001 -16.490 -0.000 0.001 -16.241 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.013 -0.043 0.000 0.013 0.043 -0.000 0.000 0.001 -0.001 0.001 -0.006 0.220 0.000 0.070 0.056 0.000 -0.062 -0.032 0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 3.379 0.000 0.000 -1.348 0.000 0.000 0.041 0.008 0.000 0.000 0.000 -0.013 0.070 0.000 3.259 0.015 0.000 -1.263 -0.004 0.000 0.000 0.031 -0.010 -0.008 -0.043 0.056 0.000 0.015 3.262 0.000 -0.004 -1.255 0.000 0.000 -0.025 -0.014 -0.000 0.000 0.000 -1.348 0.000 0.000 1.328 0.000 0.000 -0.031 -0.007 0.000 0.000 0.000 0.013 -0.062 0.000 -1.263 -0.004 0.000 1.277 -0.006 0.000 0.000 -0.026 0.013 0.007 0.043 -0.032 0.000 -0.004 -1.255 0.000 -0.006 1.258 0.000 0.000 0.019 0.013 0.004 -0.000 0.000 0.041 0.000 0.000 -0.031 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.031 -0.025 0.000 -0.026 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.010 -0.014 0.000 0.013 0.013 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.008 -0.000 0.000 0.007 0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2968531 Edisp (eV): -12.37391 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1150.13237 1150.13237 1150.13237 Ewald -5204.21658 -8013.78793 -7742.52568 0.00000 0.00000 390.66521 Hartree 5870.64665 3993.39374 4216.85405 -0.00000 0.00003 340.84620 E(xc) -2508.74460 -2514.11591 -2512.88721 0.00016 0.00002 0.76813 Local -8902.93292 -4425.64728 -4844.00444 0.00171 -0.00003 -745.87550 n-local -687.20271 -695.77708 -695.73956 -0.01309 -0.00052 -2.17929 augment 155.25858 167.96800 161.98768 0.00051 0.00015 1.87446 Kinetic 10141.59440 10350.33528 10279.41118 0.06297 0.00505 13.33044 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.14686 -13.72432 -13.79591 -0.00000 0.00000 0.42862 ------------------------------------------------------------------------------------- Total 1.38834 -1.22312 -0.56752 0.00000 0.00000 -0.14173 in kB 1.48159 -1.30527 -0.60564 0.00000 0.00000 -0.15125 external pressure = -0.14 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1501.33 direct lattice vectors reciprocal lattice vectors 19.532940418 0.000000000 -0.122572944 0.051224839 -0.061462553 0.004664470 9.766470209 8.135034742 -0.061286472 0.000000000 0.122925105 0.000000000 -0.860835632 0.000000000 9.453628113 0.000664166 0.000000000 0.105839972 length of vectors 19.533324999 12.710880640 9.492740515 0.080146034 0.122925105 0.105842056 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.133E+03 0.338E-05 0.605E+02 0.132E+03 -.723E-11 -.609E+02 0.101E+01 0.136E-19 0.375E+00 -.541E-02 -.120E-06 0.364E-02 0.133E+03 -.338E-05 -.605E+02 -.132E+03 0.726E-11 0.609E+02 -.101E+01 -.136E-19 -.375E+00 0.541E-02 0.120E-06 -.364E-02 -.140E+03 -.190E-05 0.751E+02 0.139E+03 0.609E-11 -.751E+02 0.811E+00 -.169E-20 -.969E-01 -.481E-02 0.505E-06 -.426E-02 0.140E+03 0.190E-05 -.751E+02 -.139E+03 -.592E-11 0.751E+02 -.811E+00 0.169E-20 0.969E-01 0.481E-02 -.505E-06 0.426E-02 -.297E+02 -.772E+02 -.707E+02 0.291E+02 0.765E+02 0.710E+02 0.547E+00 0.667E+00 -.240E+00 0.716E-03 -.617E-03 -.725E-02 0.297E+02 -.772E+02 0.707E+02 -.291E+02 0.765E+02 -.710E+02 -.547E+00 0.667E+00 0.240E+00 -.716E-03 -.617E-03 0.725E-02 0.297E+02 0.772E+02 0.707E+02 -.291E+02 -.765E+02 -.710E+02 -.547E+00 -.667E+00 0.240E+00 -.716E-03 0.617E-03 0.725E-02 -.297E+02 0.772E+02 -.707E+02 0.291E+02 -.765E+02 0.710E+02 0.547E+00 -.667E+00 -.240E+00 0.716E-03 0.617E-03 -.725E-02 -.350E-12 0.261E-13 -.264E-11 0.242E-12 -.274E-12 -.600E-12 -.775E-25 0.000E+00 -.414E-24 0.309E-12 -.157E-12 0.675E-13 0.735E-14 0.110E-12 0.902E-14 0.218E-11 0.810E-12 0.579E-11 0.362E-24 0.000E+00 0.000E+00 0.727E-12 0.102E-11 -.510E-12 -.258E-13 -.442E-13 -.153E-13 -.359E-12 -.105E-12 -.992E-12 0.383E-24 0.000E+00 -.207E-24 -.240E-12 0.129E-12 0.131E-11 -.569E-12 -.373E-12 0.206E-11 0.525E-13 0.350E-12 0.440E-13 -.414E-24 0.000E+00 0.000E+00 -.186E-12 -.168E-12 0.406E-12 0.181E+01 0.170E+01 -.250E+00 -.185E+01 -.149E+01 -.611E-01 -.170E-02 -.249E+00 0.288E+00 -.256E-03 -.344E-04 0.146E-02 -.181E+01 0.170E+01 0.250E+00 0.185E+01 -.149E+01 0.611E-01 0.170E-02 -.249E+00 -.288E+00 0.256E-03 -.344E-04 -.146E-02 -.181E+01 -.170E+01 0.250E+00 0.185E+01 0.149E+01 0.611E-01 0.170E-02 0.249E+00 -.288E+00 0.256E-03 0.344E-04 -.146E-02 0.181E+01 -.170E+01 -.250E+00 -.185E+01 0.149E+01 -.611E-01 -.170E-02 0.249E+00 0.288E+00 -.256E-03 0.344E-04 0.146E-02 -.457E+02 0.208E+01 -.299E+01 0.448E+02 -.372E+01 0.265E+01 0.884E+00 0.164E+01 0.327E+00 -.898E-03 0.791E-03 -.641E-03 0.457E+02 0.208E+01 0.299E+01 -.448E+02 -.372E+01 -.265E+01 -.884E+00 0.164E+01 -.327E+00 0.898E-03 0.791E-03 0.641E-03 0.457E+02 -.208E+01 0.299E+01 -.448E+02 0.372E+01 -.265E+01 -.884E+00 -.164E+01 -.327E+00 0.898E-03 -.791E-03 0.641E-03 -.457E+02 -.208E+01 -.299E+01 0.448E+02 0.372E+01 0.265E+01 0.884E+00 -.164E+01 0.327E+00 -.898E-03 -.791E-03 -.641E-03 0.508E+02 -.101E+01 0.400E+01 -.532E+02 0.263E+01 -.327E+01 0.237E+01 -.159E+01 -.671E+00 0.243E-02 -.232E-02 0.721E-03 -.508E+02 -.101E+01 -.400E+01 0.532E+02 0.263E+01 0.327E+01 -.237E+01 -.159E+01 0.671E+00 -.243E-02 -.232E-02 -.721E-03 -.508E+02 0.101E+01 -.400E+01 0.532E+02 -.263E+01 0.327E+01 -.237E+01 0.159E+01 0.671E+00 -.243E-02 0.232E-02 -.721E-03 0.508E+02 0.101E+01 0.400E+01 -.532E+02 -.263E+01 -.327E+01 0.237E+01 0.159E+01 -.671E+00 0.243E-02 0.232E-02 0.721E-03 -.149E+01 -.285E-05 -.515E+02 0.120E+01 0.238E-11 0.517E+02 0.303E+00 0.000E+00 -.190E+00 0.176E-02 0.334E-06 0.323E-03 0.149E+01 0.285E-05 0.515E+02 -.120E+01 -.146E-11 -.517E+02 -.303E+00 0.000E+00 0.190E+00 -.176E-02 -.334E-06 -.323E-03 0.861E+01 -.161E-05 0.577E+02 -.868E+01 -.249E-11 -.582E+02 0.605E-01 0.000E+00 0.446E+00 0.200E-02 0.226E-06 -.688E-02 -.861E+01 0.161E-05 -.577E+02 0.868E+01 0.262E-11 0.582E+02 -.605E-01 0.000E+00 -.446E+00 -.200E-02 -.226E-06 0.688E-02 0.184E+02 -.797E+02 0.327E+02 -.186E+02 0.799E+02 -.332E+02 0.213E+00 -.132E+00 0.371E+00 0.728E-02 -.181E-02 0.192E-02 -.184E+02 -.797E+02 -.327E+02 0.186E+02 0.799E+02 0.332E+02 -.213E+00 -.132E+00 -.371E+00 -.728E-02 -.181E-02 -.192E-02 -.184E+02 0.797E+02 -.327E+02 0.186E+02 -.799E+02 0.332E+02 -.213E+00 0.132E+00 -.371E+00 -.728E-02 0.181E-02 -.192E-02 0.184E+02 0.797E+02 0.327E+02 -.186E+02 -.799E+02 -.332E+02 0.213E+00 0.132E+00 0.371E+00 0.728E-02 0.181E-02 0.192E-02 0.208E+02 -.201E+03 0.114E+03 -.310E+02 0.235E+03 -.136E+03 0.102E+02 -.340E+02 0.229E+02 0.182E-02 -.638E-03 0.181E-02 -.208E+02 -.201E+03 -.114E+03 0.310E+02 0.235E+03 0.136E+03 -.102E+02 -.340E+02 -.229E+02 -.182E-02 -.638E-03 -.181E-02 -.208E+02 0.201E+03 -.114E+03 0.310E+02 -.235E+03 0.136E+03 -.102E+02 0.340E+02 -.229E+02 -.182E-02 0.638E-03 -.181E-02 0.208E+02 0.201E+03 0.114E+03 -.310E+02 -.235E+03 -.136E+03 0.102E+02 0.340E+02 0.229E+02 0.182E-02 0.638E-03 0.181E-02 0.153E+02 0.212E+03 0.115E+03 -.237E+02 -.248E+03 -.139E+03 0.833E+01 0.357E+02 0.240E+02 -.311E-03 -.810E-02 0.594E-02 -.153E+02 0.212E+03 -.115E+03 0.237E+02 -.248E+03 0.139E+03 -.833E+01 0.357E+02 -.240E+02 0.312E-03 -.810E-02 -.594E-02 -.153E+02 -.212E+03 -.115E+03 0.237E+02 0.248E+03 0.139E+03 -.833E+01 -.357E+02 -.240E+02 0.311E-03 0.810E-02 -.594E-02 0.153E+02 -.212E+03 0.115E+03 -.237E+02 0.248E+03 -.139E+03 0.833E+01 -.357E+02 0.240E+02 -.312E-03 0.810E-02 0.594E-02 0.362E+02 0.268E+02 -.223E+03 -.489E+02 -.306E+02 0.263E+03 0.127E+02 0.377E+01 -.402E+02 -.351E-02 -.503E-02 -.616E-02 -.362E+02 0.268E+02 0.223E+03 0.489E+02 -.306E+02 -.263E+03 -.127E+02 0.377E+01 0.402E+02 0.351E-02 -.503E-02 0.616E-02 -.362E+02 -.268E+02 0.223E+03 0.489E+02 0.306E+02 -.263E+03 -.127E+02 -.377E+01 0.402E+02 0.351E-02 0.503E-02 0.616E-02 0.362E+02 -.268E+02 -.223E+03 -.489E+02 0.306E+02 0.263E+03 0.127E+02 -.377E+01 -.402E+02 -.351E-02 0.503E-02 -.616E-02 -.857E+01 -.204E+03 0.942E+02 0.717E+00 0.240E+03 -.110E+03 0.781E+01 -.354E+02 0.161E+02 -.587E-02 -.147E-02 -.182E-02 0.857E+01 -.204E+03 -.942E+02 -.717E+00 0.240E+03 0.110E+03 -.781E+01 -.354E+02 -.161E+02 0.587E-02 -.147E-02 0.182E-02 0.857E+01 0.204E+03 -.942E+02 -.717E+00 -.240E+03 0.110E+03 -.781E+01 0.354E+02 -.161E+02 0.587E-02 0.147E-02 0.182E-02 -.857E+01 0.204E+03 0.942E+02 0.717E+00 -.240E+03 -.110E+03 0.781E+01 0.354E+02 0.161E+02 -.587E-02 0.147E-02 -.182E-02 0.113E+02 0.198E+03 0.915E+02 -.206E+02 -.231E+03 -.106E+03 0.946E+01 0.330E+02 0.148E+02 0.881E-03 0.268E-02 -.328E-03 -.113E+02 0.198E+03 -.915E+02 0.206E+02 -.231E+03 0.106E+03 -.946E+01 0.330E+02 -.148E+02 -.881E-03 0.268E-02 0.328E-03 -.113E+02 -.198E+03 -.915E+02 0.206E+02 0.231E+03 0.106E+03 -.946E+01 -.330E+02 -.148E+02 -.881E-03 -.268E-02 0.328E-03 0.113E+02 -.198E+03 0.915E+02 -.206E+02 0.231E+03 -.106E+03 0.946E+01 -.330E+02 0.148E+02 0.881E-03 -.268E-02 -.328E-03 0.223E+02 -.329E+02 -.204E+03 -.340E+02 0.382E+02 0.242E+03 0.117E+02 -.532E+01 -.375E+02 0.703E-02 -.170E-02 0.780E-03 -.223E+02 -.329E+02 0.204E+03 0.340E+02 0.382E+02 -.242E+03 -.117E+02 -.532E+01 0.375E+02 -.703E-02 -.170E-02 -.780E-03 -.223E+02 0.329E+02 0.204E+03 0.340E+02 -.382E+02 -.242E+03 -.117E+02 0.532E+01 0.375E+02 -.703E-02 0.170E-02 -.780E-03 0.223E+02 0.329E+02 -.204E+03 -.340E+02 -.382E+02 0.242E+03 0.117E+02 0.532E+01 -.375E+02 0.703E-02 0.170E-02 0.780E-03 -.243E+03 -.501E+02 -.624E+01 0.284E+03 0.569E+02 0.101E+02 -.404E+02 -.679E+01 -.388E+01 -.237E-03 -.300E-02 -.203E-02 0.243E+03 -.501E+02 0.624E+01 -.284E+03 0.569E+02 -.101E+02 0.404E+02 -.679E+01 0.388E+01 0.237E-03 -.300E-02 0.203E-02 0.243E+03 0.501E+02 0.624E+01 -.284E+03 -.569E+02 -.101E+02 0.404E+02 0.679E+01 0.388E+01 0.237E-03 0.300E-02 0.203E-02 -.243E+03 0.501E+02 -.624E+01 0.284E+03 -.569E+02 0.101E+02 -.404E+02 0.679E+01 -.388E+01 -.237E-03 0.300E-02 -.203E-02 -.273E+03 0.178E+02 0.853E+01 0.320E+03 -.193E+02 -.830E+01 -.468E+02 0.142E+01 -.229E+00 -.364E-02 0.370E-02 -.237E-02 0.273E+03 0.178E+02 -.853E+01 -.320E+03 -.193E+02 0.830E+01 0.468E+02 0.142E+01 0.229E+00 0.364E-02 0.370E-02 0.237E-02 0.273E+03 -.178E+02 -.853E+01 -.320E+03 0.193E+02 0.830E+01 0.468E+02 -.142E+01 0.229E+00 0.364E-02 -.370E-02 0.237E-02 -.273E+03 -.178E+02 0.853E+01 0.320E+03 0.193E+02 -.830E+01 -.468E+02 -.142E+01 -.229E+00 -.364E-02 -.370E-02 -.237E-02 0.111E+01 -.168E-05 -.970E+02 -.238E+02 0.417E-11 0.679E+02 0.227E+02 0.271E-19 0.291E+02 0.184E-01 0.163E-06 -.102E-01 -.111E+01 0.168E-05 0.970E+02 0.238E+02 -.114E-11 -.679E+02 -.227E+02 -.271E-19 -.291E+02 -.184E-01 -.163E-06 0.102E-01 0.832E+01 0.112E-04 -.101E+03 -.123E+02 -.337E-11 0.673E+02 0.401E+01 0.000E+00 0.335E+02 0.962E-02 -.768E-07 -.156E-01 -.832E+01 -.112E-04 0.101E+03 0.123E+02 0.129E-11 -.673E+02 -.401E+01 0.000E+00 -.335E+02 -.962E-02 0.768E-07 0.156E-01 0.231E+02 0.571E+02 -.671E+01 -.269E+02 -.227E+02 -.121E+01 0.388E+01 -.344E+02 0.800E+01 -.264E-02 -.333E-02 -.207E-02 -.231E+02 0.571E+02 0.671E+01 0.269E+02 -.227E+02 0.121E+01 -.388E+01 -.344E+02 -.800E+01 0.264E-02 -.333E-02 0.207E-02 -.231E+02 -.571E+02 0.671E+01 0.269E+02 0.227E+02 0.121E+01 -.388E+01 0.344E+02 -.800E+01 0.264E-02 0.333E-02 0.207E-02 0.231E+02 -.571E+02 -.671E+01 -.269E+02 0.227E+02 -.121E+01 0.388E+01 0.344E+02 0.800E+01 -.264E-02 0.333E-02 -.207E-02 0.475E+01 -.943E+02 0.152E+03 -.328E+02 0.804E+02 -.179E+03 0.281E+02 0.138E+02 0.271E+02 0.127E-02 -.462E-03 0.122E-01 -.475E+01 -.943E+02 -.152E+03 0.328E+02 0.804E+02 0.179E+03 -.281E+02 0.138E+02 -.271E+02 -.127E-02 -.462E-03 -.122E-01 -.475E+01 0.943E+02 -.152E+03 0.328E+02 -.804E+02 0.179E+03 -.281E+02 -.138E+02 -.271E+02 -.127E-02 0.462E-03 -.122E-01 0.475E+01 0.943E+02 0.152E+03 -.328E+02 -.804E+02 -.179E+03 0.281E+02 -.138E+02 0.271E+02 0.127E-02 0.462E-03 0.122E-01 -.146E+02 0.586E+02 0.128E+03 -.475E+01 -.298E+02 -.146E+03 0.194E+02 -.288E+02 0.180E+02 0.929E-02 0.428E-02 -.597E-02 0.146E+02 0.586E+02 -.128E+03 0.475E+01 -.298E+02 0.146E+03 -.194E+02 -.288E+02 -.180E+02 -.929E-02 0.428E-02 0.597E-02 0.146E+02 -.586E+02 -.128E+03 0.475E+01 0.298E+02 0.146E+03 -.194E+02 0.288E+02 -.180E+02 -.929E-02 -.428E-02 0.597E-02 -.146E+02 -.586E+02 0.128E+03 -.475E+01 0.298E+02 -.146E+03 0.194E+02 0.288E+02 0.180E+02 0.929E-02 -.428E-02 -.597E-02 -.161E+02 0.314E+02 -.327E+02 0.351E+02 -.823E+01 0.466E+02 -.191E+02 -.232E+02 -.140E+02 0.685E-03 0.141E-02 0.500E-02 0.161E+02 0.314E+02 0.327E+02 -.351E+02 -.823E+01 -.466E+02 0.191E+02 -.232E+02 0.140E+02 -.685E-03 0.141E-02 -.500E-02 0.161E+02 -.314E+02 0.327E+02 -.351E+02 0.823E+01 -.466E+02 0.191E+02 0.232E+02 0.140E+02 -.685E-03 -.141E-02 -.500E-02 -.161E+02 -.314E+02 -.327E+02 0.351E+02 0.823E+01 0.466E+02 -.191E+02 0.232E+02 -.140E+02 0.685E-03 -.141E-02 0.500E-02 0.289E+02 -.489E-05 -.579E+02 -.574E+02 0.329E-11 0.363E+02 0.285E+02 0.000E+00 0.217E+02 0.502E-02 -.163E-06 -.382E-02 -.289E+02 0.489E-05 0.579E+02 0.574E+02 -.275E-11 -.363E+02 -.285E+02 0.000E+00 -.217E+02 -.502E-02 0.163E-06 0.382E-02 -.726E+02 -.231E-05 -.160E+02 0.802E+02 0.870E-12 0.155E+02 -.764E+01 -.169E-20 0.433E+00 -.387E-03 0.500E-07 -.107E-03 0.726E+02 0.231E-05 0.160E+02 -.802E+02 -.485E-12 -.155E+02 0.764E+01 0.169E-20 -.433E+00 0.387E-03 -.500E-07 0.107E-03 0.102E+02 0.946E-06 -.953E+02 -.117E+02 0.558E-12 0.103E+03 0.153E+01 0.000E+00 -.804E+01 0.367E-03 0.258E-07 0.102E-02 -.102E+02 -.946E-06 0.953E+02 0.117E+02 -.183E-12 -.103E+03 -.153E+01 0.000E+00 0.804E+01 -.367E-03 -.258E-07 -.102E-02 -.503E+02 0.488E-05 -.369E+02 0.567E+02 0.262E-12 0.394E+02 -.647E+01 0.847E-21 -.255E+01 -.884E-04 0.291E-07 -.176E-02 0.503E+02 -.488E-05 0.369E+02 -.567E+02 -.482E-12 -.394E+02 0.647E+01 -.847E-21 0.255E+01 0.884E-04 -.291E-07 0.176E-02 0.494E+02 0.989E-06 -.885E+02 -.543E+02 -.875E-12 0.952E+02 0.501E+01 0.000E+00 -.672E+01 -.536E-03 -.117E-07 -.718E-03 -.494E+02 -.989E-06 0.885E+02 0.543E+02 0.402E-12 -.952E+02 -.501E+01 0.000E+00 0.672E+01 0.536E-03 0.117E-07 0.718E-03 -.374E+02 0.316E+02 -.465E+02 0.420E+02 -.339E+02 0.514E+02 -.456E+01 0.231E+01 -.490E+01 -.583E-03 0.758E-04 -.112E-02 0.374E+02 0.316E+02 0.465E+02 -.420E+02 -.339E+02 -.514E+02 0.456E+01 0.231E+01 0.490E+01 0.583E-03 0.757E-04 0.112E-02 0.374E+02 -.316E+02 0.465E+02 -.420E+02 0.339E+02 -.514E+02 0.456E+01 -.231E+01 0.490E+01 0.583E-03 -.758E-04 0.112E-02 -.374E+02 -.316E+02 -.465E+02 0.420E+02 0.339E+02 0.514E+02 -.456E+01 -.231E+01 -.490E+01 -.583E-03 -.757E-04 -.112E-02 0.444E+02 0.667E+02 0.204E+02 -.491E+02 -.729E+02 -.226E+02 0.460E+01 0.612E+01 0.215E+01 0.216E-03 0.581E-03 -.176E-03 -.444E+02 0.667E+02 -.204E+02 0.491E+02 -.729E+02 0.226E+02 -.460E+01 0.612E+01 -.215E+01 -.216E-03 0.581E-03 0.176E-03 -.444E+02 -.667E+02 -.204E+02 0.491E+02 0.729E+02 0.226E+02 -.460E+01 -.612E+01 -.215E+01 -.216E-03 -.581E-03 0.176E-03 0.444E+02 -.667E+02 0.204E+02 -.491E+02 0.729E+02 -.226E+02 0.460E+01 -.612E+01 0.215E+01 0.216E-03 -.581E-03 -.176E-03 -.694E+02 -.224E+02 0.302E+02 0.770E+02 0.227E+02 -.319E+02 -.749E+01 -.347E+00 0.169E+01 -.467E-03 -.429E-03 0.115E-02 0.694E+02 -.224E+02 -.302E+02 -.770E+02 0.227E+02 0.319E+02 0.749E+01 -.347E+00 -.169E+01 0.467E-03 -.429E-03 -.115E-02 0.694E+02 0.224E+02 -.302E+02 -.770E+02 -.227E+02 0.319E+02 0.749E+01 0.347E+00 -.169E+01 0.467E-03 0.429E-03 -.115E-02 -.694E+02 0.224E+02 0.302E+02 0.770E+02 -.227E+02 -.319E+02 -.749E+01 0.347E+00 0.169E+01 -.467E-03 0.429E-03 0.115E-02 0.944E+00 -.479E+02 -.291E+02 -.204E+01 0.523E+02 0.360E+02 0.110E+01 -.437E+01 -.681E+01 0.388E-03 -.975E-03 0.107E-02 -.944E+00 -.479E+02 0.291E+02 0.204E+01 0.523E+02 -.360E+02 -.110E+01 -.437E+01 0.681E+01 -.388E-03 -.975E-03 -.107E-02 -.944E+00 0.479E+02 0.291E+02 0.204E+01 -.523E+02 -.360E+02 -.110E+01 0.437E+01 0.681E+01 -.388E-03 0.975E-03 -.107E-02 0.944E+00 0.479E+02 -.291E+02 -.204E+01 -.523E+02 0.360E+02 0.110E+01 0.437E+01 -.681E+01 0.388E-03 0.975E-03 0.107E-02 -.675E+02 0.398E+02 0.373E+02 0.745E+02 -.430E+02 -.400E+02 -.701E+01 0.318E+01 0.264E+01 0.111E-04 0.593E-03 -.361E-03 0.675E+02 0.398E+02 -.373E+02 -.745E+02 -.430E+02 0.400E+02 0.701E+01 0.318E+01 -.264E+01 -.110E-04 0.593E-03 0.361E-03 0.675E+02 -.398E+02 -.373E+02 -.745E+02 0.430E+02 0.400E+02 0.701E+01 -.318E+01 -.264E+01 -.111E-04 -.593E-03 0.361E-03 -.675E+02 -.398E+02 0.373E+02 0.745E+02 0.430E+02 -.400E+02 -.701E+01 -.318E+01 0.264E+01 0.110E-04 -.593E-03 -.361E-03 0.155E+02 0.500E+02 -.261E+02 -.184E+02 -.549E+02 0.317E+02 0.283E+01 0.494E+01 -.578E+01 0.581E-03 0.447E-03 -.285E-03 -.155E+02 0.500E+02 0.261E+02 0.184E+02 -.549E+02 -.317E+02 -.283E+01 0.494E+01 0.578E+01 -.581E-03 0.447E-03 0.285E-03 -.155E+02 -.500E+02 0.261E+02 0.184E+02 0.549E+02 -.317E+02 -.283E+01 -.494E+01 0.578E+01 -.581E-03 -.447E-03 0.285E-03 0.155E+02 -.500E+02 -.261E+02 -.184E+02 0.549E+02 0.317E+02 0.283E+01 -.494E+01 -.578E+01 0.581E-03 -.447E-03 -.285E-03 -.644E+01 0.802E+02 -.236E+01 0.755E+01 -.880E+02 0.169E+01 -.111E+01 0.772E+01 0.666E+00 0.575E-04 0.272E-03 0.606E-03 0.644E+01 0.802E+02 0.236E+01 -.755E+01 -.880E+02 -.169E+01 0.111E+01 0.772E+01 -.666E+00 -.576E-04 0.272E-03 -.606E-03 0.644E+01 -.802E+02 0.236E+01 -.755E+01 0.880E+02 -.169E+01 0.111E+01 -.772E+01 -.666E+00 -.575E-04 -.272E-03 -.606E-03 -.644E+01 -.802E+02 -.236E+01 0.755E+01 0.880E+02 0.169E+01 -.111E+01 -.772E+01 0.666E+00 0.576E-04 -.272E-03 0.606E-03 0.434E+02 -.809E+01 0.196E+02 -.500E+02 0.966E+01 -.235E+02 0.658E+01 -.152E+01 0.389E+01 -.123E-03 0.832E-04 0.651E-03 -.434E+02 -.809E+01 -.196E+02 0.500E+02 0.966E+01 0.235E+02 -.658E+01 -.152E+01 -.389E+01 0.123E-03 0.831E-04 -.651E-03 -.434E+02 0.809E+01 -.196E+02 0.500E+02 -.966E+01 0.235E+02 -.658E+01 0.152E+01 -.389E+01 0.123E-03 -.832E-04 -.651E-03 0.434E+02 0.809E+01 0.196E+02 -.500E+02 -.966E+01 -.235E+02 0.658E+01 0.152E+01 0.389E+01 -.123E-03 -.831E-04 0.651E-03 -.584E+02 -.340E-05 0.172E+02 0.654E+02 0.483E-12 -.198E+02 -.698E+01 0.000E+00 0.267E+01 0.665E-03 0.144E-07 -.760E-03 0.584E+02 0.340E-05 -.172E+02 -.654E+02 -.386E-12 0.198E+02 0.698E+01 0.000E+00 -.267E+01 -.665E-03 -.144E-07 0.760E-03 0.949E+01 0.569E-06 -.807E+02 -.964E+01 0.529E-12 0.889E+02 0.103E+00 0.000E+00 -.814E+01 0.567E-03 -.375E-07 0.927E-04 -.949E+01 -.569E-06 0.807E+02 0.964E+01 0.251E-12 -.889E+02 -.103E+00 0.000E+00 0.814E+01 -.567E-03 0.375E-07 -.927E-04 ----------------------------------------------------------------------------------------------- -.860E-10 -.187E-09 -.238E-09 -.313E-12 -.498E-12 0.455E-12 -.231E-13 0.888E-15 0.178E-14 0.111E-10 -.148E-11 -.259E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25144 0.00000 3.91988 -0.049190 0.000000 -0.004779 5.42067 0.00000 5.41118 0.049190 0.000000 0.004779 2.94981 0.00000 8.75489 -0.016761 0.000000 -0.019380 15.72230 0.00000 0.57617 0.016761 0.000000 0.019380 22.60534 5.03568 7.84987 -0.000671 -0.012354 -0.012448 15.59970 5.03568 1.35861 0.000671 -0.012354 0.012448 5.83323 3.09936 1.41989 0.000671 0.012354 0.012448 12.83887 3.09936 7.91116 -0.000671 0.012354 -0.012448 9.33605 0.00000 4.66553 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.45282 4.06752 4.69617 -0.000000 0.000000 0.000000 14.21929 4.06752 4.63488 -0.000000 0.000000 0.000000 19.32441 4.05535 2.23895 -0.042651 -0.068081 -0.024924 18.88063 4.05535 6.96953 0.042651 -0.068081 0.024924 9.11416 4.07969 7.03082 0.042651 0.068081 0.024924 9.55794 4.07969 2.30024 -0.042651 0.068081 -0.024924 20.99490 5.39642 4.76487 -0.014756 0.021033 -0.022324 17.21015 5.39642 4.44361 0.014756 0.021033 0.022324 7.44368 2.73861 4.50490 0.014756 -0.021033 0.022324 11.22843 2.73861 4.82615 -0.014756 -0.021033 -0.022324 16.74439 2.73862 9.19703 -0.061701 0.012149 0.059235 21.46065 2.73862 0.01145 0.061701 0.012149 -0.059235 11.69418 5.39641 0.07274 0.061701 -0.012149 -0.059235 6.97792 5.39641 9.25832 -0.061701 -0.012149 0.059235 3.86190 0.00000 2.52091 -0.002579 0.000000 0.019552 14.81020 0.00000 6.81014 0.002579 0.000000 -0.019552 2.11206 0.00000 5.69590 -0.012424 0.000000 -0.043570 16.56005 0.00000 3.63515 0.012424 0.000000 0.043570 22.94011 6.34491 1.18413 -0.007393 0.004318 -0.004744 15.26494 6.34491 8.02435 0.007393 0.004318 0.004744 5.49847 1.79013 8.08564 0.007393 -0.004318 0.004744 13.17364 1.79013 1.24542 -0.007393 -0.004318 -0.004744 20.13982 3.79795 8.54077 -0.066320 -0.018128 0.071307 18.06522 3.79795 0.66771 0.066320 -0.018128 -0.071307 8.29875 4.33708 0.72900 0.066320 0.018128 -0.071307 10.37335 4.33708 8.60206 -0.066320 0.018128 0.071307 20.59452 4.32518 3.83925 -0.071903 0.014038 -0.005945 17.61053 4.32518 5.36923 0.071903 0.014038 0.005945 7.84406 3.80985 5.43052 0.071903 -0.014038 0.005945 10.82805 3.80985 3.90054 -0.071903 -0.014038 -0.005945 20.43494 5.14860 6.11386 -0.057775 0.007916 -0.031582 17.77011 5.14860 3.09462 0.057775 0.007916 0.031582 8.00364 2.98643 3.15591 0.057775 -0.007916 0.031582 10.66847 2.98643 6.17515 -0.057775 -0.007916 -0.031582 20.55291 6.73091 4.25720 -0.101175 0.043563 -0.076144 17.65214 6.73091 4.95128 0.101175 0.043563 0.076144 7.88567 1.40412 5.01257 0.101175 -0.043563 0.076144 10.78644 1.40412 4.31848 -0.101175 -0.043563 -0.076144 20.07175 1.40442 9.01101 0.076125 0.045456 0.019705 18.13330 1.40442 0.19747 -0.076125 0.045456 -0.019705 8.36683 6.73061 0.25876 -0.076125 -0.045456 -0.019705 10.30528 6.73061 9.07230 0.076125 -0.045456 0.019705 20.94518 3.02830 1.38775 -0.002735 -0.062525 -0.029917 17.25987 3.02830 7.82073 0.002735 -0.062525 0.029917 7.49340 5.10673 7.88202 0.002735 0.062525 0.029917 11.17871 5.10673 1.44904 -0.002735 0.062525 -0.029917 22.48032 5.46659 4.86407 0.152667 -0.024239 0.003323 15.72473 5.46659 4.34441 -0.152667 -0.024239 -0.003323 5.95826 2.66845 4.40569 -0.152667 0.024239 -0.003323 12.71385 2.66845 4.92536 0.152667 0.024239 0.003323 3.39961 2.68711 0.13894 -0.078877 -0.061722 0.017668 15.27249 2.68711 9.19212 0.078877 -0.061722 -0.017668 25.03896 5.44793 9.13083 0.078877 0.061722 -0.017668 13.16608 5.44793 0.07765 -0.078877 0.061722 0.017668 0.73930 0.00000 2.22118 0.067537 0.000000 -0.051249 17.93280 0.00000 7.10987 -0.067537 0.000000 0.051249 9.72683 0.00000 6.70436 0.057540 0.000000 -0.026555 8.94528 0.00000 2.62669 -0.057540 0.000000 0.026555 3.53820 2.84863 6.12269 0.022095 -0.009672 0.042497 15.13391 2.84863 3.20837 -0.022095 -0.009672 -0.042497 24.90038 5.28640 3.14708 -0.022095 0.009672 -0.042497 13.30467 5.28640 6.06140 0.022095 0.009672 0.042497 19.92836 5.87504 1.46980 0.040097 -0.049556 0.035065 18.27668 5.87504 7.73868 -0.040097 -0.049556 -0.035065 8.51021 2.26000 7.79997 -0.040097 0.049556 -0.035065 10.16189 2.26000 1.53109 0.040097 0.049556 0.035065 19.34808 2.18871 6.21430 0.048156 0.006750 -0.000306 18.85697 2.18871 2.99418 -0.048156 0.006750 0.000306 9.09050 5.94633 3.05547 -0.048156 -0.006750 0.000306 9.58161 5.94633 6.27559 0.048156 -0.006750 -0.000306 3.54335 3.00312 3.21757 -0.053325 0.005171 -0.079749 15.12876 3.00312 6.11349 0.053325 0.005171 0.079749 24.89523 5.13192 6.05220 0.053325 -0.005171 0.079749 13.30982 5.13192 3.15628 -0.053325 -0.005171 -0.079749 12.01724 0.00000 7.89090 0.021949 0.000000 0.020859 6.65487 0.00000 1.44016 -0.021949 0.000000 -0.020859 1.73289 0.00000 2.18052 -0.054225 0.000000 -0.057710 16.93921 0.00000 7.15053 0.054225 0.000000 0.057710 0.56226 0.00000 3.18705 0.043217 0.000000 -0.120566 18.10985 0.00000 6.14400 -0.043217 0.000000 0.120566 10.65897 0.00000 7.09356 -0.041601 0.000000 -0.038079 8.01313 0.00000 2.23749 0.041601 0.000000 0.038079 9.14750 0.00000 7.48676 0.051552 0.000000 0.005117 9.52460 0.00000 1.84429 -0.051552 0.000000 -0.005117 4.17886 2.49700 6.81316 0.024750 0.001693 0.026586 14.49325 2.49700 2.51789 -0.024750 0.001693 -0.026586 24.25972 5.63804 2.45661 -0.024750 -0.001693 -0.026586 13.94533 5.63804 6.75188 0.024750 -0.001693 0.026586 2.98148 2.07853 5.86687 -0.005399 -0.039852 -0.050057 15.69063 2.07853 3.46419 0.005399 -0.039852 0.050057 25.45710 6.05650 3.40290 0.005399 0.039852 0.050057 12.74795 6.05650 5.80558 -0.005399 0.039852 -0.050057 20.89976 5.92837 1.27765 0.075839 -0.036361 -0.075085 17.30528 5.92837 7.93083 -0.075839 -0.036361 0.075085 7.53881 2.20666 7.99212 -0.075839 0.036361 0.075085 11.13329 2.20666 1.33894 0.075839 0.036361 -0.075085 19.82034 6.40228 2.28917 0.014884 0.046471 0.069002 18.38470 6.40228 6.91931 -0.014884 0.046471 -0.069002 8.61823 1.73275 6.98060 -0.014884 -0.046471 -0.069002 10.05387 1.73275 2.35046 0.014884 -0.046471 0.069002 20.19569 1.79815 5.91611 0.006445 0.034544 -0.066391 18.00935 1.79815 3.29237 -0.006445 0.034544 0.066391 8.24288 6.33689 3.35365 -0.006445 -0.034544 0.066391 10.42922 6.33689 5.97740 0.006445 -0.034544 -0.066391 19.02600 1.57760 6.91286 -0.019553 0.060542 -0.070831 19.17905 1.57760 2.29562 0.019553 0.060542 0.070831 9.41258 6.55743 2.35691 0.019553 -0.060542 0.070831 9.25953 6.55743 6.97415 -0.019553 -0.060542 -0.070831 3.67573 2.02960 3.12708 0.025010 -0.020187 0.012216 14.99637 2.02960 6.20397 -0.025010 -0.020187 -0.012216 24.76284 6.10543 6.14268 -0.025010 0.020187 -0.012216 13.44220 6.10543 3.06580 0.025010 0.020187 0.012216 22.23874 3.18072 2.59601 -0.007423 0.059657 -0.000287 15.96630 3.18072 6.61247 0.007423 0.059657 0.000287 6.19983 4.95432 6.67375 0.007423 -0.059657 0.000287 12.47227 4.95432 2.65730 -0.007423 -0.059657 -0.000287 12.95434 0.00000 7.56236 0.014616 0.000000 -0.002240 5.71776 0.00000 1.76870 -0.014616 0.000000 0.002240 12.03156 0.00000 8.87170 -0.040831 0.000000 0.037543 6.64055 0.00000 0.45935 0.040831 0.000000 -0.037543 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3731745873 eV energy without entropy= -688.3731745873 energy(sigma->0) = -688.37317459 d Force = 0.1576162E-01[ 0.108E-01, 0.208E-01] d Energy = 0.1742067E-01-0.166E-02 d Force =-0.1263201E+01[-0.125E+01,-0.128E+01] d Ewald =-0.2490302E+01 0.123E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017421 1 .order -0.017282 -0.022465 -0.012098 (g-gl).g = 0.682E-01 g.g = 0.683E-01 gl.gl = 0.713E-01 g(Force) = 0.659E-01 g(Stress)= 0.242E-02 ortho =-0.374E-03 gamma = 0.95626 trial = 0.33078 opt step = 0.66327 (harmonic = 0.71681) maximal distance =0.03200898 next E = -688.379396 (d E = -0.02364) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1506765E-02 (-0.5788592E+00) number of electron 559.9999974 magnetization augmentation part 35.1621858 magnetization free energy = -0.675997756080E+03 energy without entropy= -0.675997756080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1116501E-01 (-0.1370850E-01) number of electron 559.9999974 magnetization augmentation part 35.1503806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9379 0.9379 free energy = -0.676008921089E+03 energy without entropy= -0.676008921089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.8754694E-03 (-0.3308725E-03) number of electron 559.9999974 magnetization augmentation part 35.1478095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3492 1.1057 1.5927 free energy = -0.676008045619E+03 energy without entropy= -0.676008045619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1815377E-03 (-0.1905105E-03) number of electron 559.9999974 magnetization augmentation part 35.1498198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 2.1034 0.9997 0.9997 free energy = -0.676007864081E+03 energy without entropy= -0.676007864081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.6004047E-06 (-0.2897261E-04) number of electron 559.9999974 magnetization augmentation part 35.1501256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3611 2.4454 1.0916 1.0916 0.8158 free energy = -0.676007863481E+03 energy without entropy= -0.676007863481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4441739E-05 (-0.7465182E-05) number of electron 559.9999974 magnetization augmentation part 35.1501256 magnetization free energy = -0.676007867923E+03 energy without entropy= -0.676007867923E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3039 2 -35.3039 3 -35.0425 4 -35.0425 5 -34.8720 6 -34.8720 7 -34.8720 8 -34.8720 9 -39.0115 10 -39.6069 11 -38.8538 12 -38.8538 13 -38.7927 14 -38.7927 15 -38.7927 16 -38.7927 17 -94.9378 18 -94.9378 19 -94.9378 20 -94.9378 21 -94.7650 22 -94.7650 23 -94.7650 24 -94.7650 25 -93.8960 26 -93.8960 27 -93.5231 28 -93.5231 29 -93.1931 30 -93.1931 31 -93.1931 32 -93.1931 33 -74.3082 34 -74.3082 35 -74.3082 36 -74.3082 37 -74.4220 38 -74.4220 39 -74.4220 40 -74.4220 41 -74.4735 42 -74.4735 43 -74.4735 44 -74.4735 45 -74.5689 46 -74.5689 47 -74.5689 48 -74.5689 49 -74.4807 50 -74.4807 51 -74.4807 52 -74.4807 53 -74.4535 54 -74.4535 55 -74.4535 56 -74.4535 57 -74.5185 58 -74.5185 59 -74.5185 60 -74.5185 61 -74.0745 62 -74.0745 63 -74.0745 64 -74.0745 65 -75.6534 66 -75.6534 67 -75.1044 68 -75.1044 69 -75.1231 70 -75.1231 71 -75.1231 72 -75.1231 73 -74.7141 74 -74.7141 75 -74.7141 76 -74.7141 77 -75.0068 78 -75.0068 79 -75.0068 80 -75.0068 81 -74.9485 82 -74.9485 83 -74.9485 84 -74.9485 85 -75.1143 86 -75.1143 87 -38.8506 88 -38.8506 89 -39.3593 90 -39.3593 91 -37.9824 92 -37.9824 93 -39.2383 94 -39.2383 95 -38.2504 96 -38.2505 97 -38.2504 98 -38.2505 99 -38.7974 100 -38.7973 101 -38.7974 102 -38.7973 103 -38.0021 104 -38.0020 105 -38.0021 106 -38.0020 107 -38.5356 108 -38.5356 109 -38.5356 110 -38.5356 111 -38.6658 112 -38.6659 113 -38.6658 114 -38.6659 115 -38.6595 116 -38.6595 117 -38.6595 118 -38.6595 119 -38.5205 120 -38.5205 121 -38.5205 122 -38.5205 123 -38.1584 124 -38.1584 125 -38.1584 126 -38.1584 127 -38.5640 128 -38.5640 129 -38.7376 130 -38.7376 E-fermi : -0.1926 XC(G=0): -8.6177 alpha+bet : -7.8444 Fermi energy: -0.1926426596 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0269 2.00000 2 -28.0269 2.00000 3 -27.7810 2.00000 4 -27.7810 2.00000 5 -27.6086 2.00000 6 -27.6085 2.00000 7 -27.6016 2.00000 8 -27.6016 2.00000 9 -23.4083 2.00000 10 -23.3984 2.00000 11 -23.3426 2.00000 12 -23.3396 2.00000 13 -23.1847 2.00000 14 -23.1777 2.00000 15 -23.1237 2.00000 16 -23.1179 2.00000 17 -20.3627 2.00000 18 -20.3527 2.00000 19 -20.0823 2.00000 20 -20.0663 2.00000 21 -19.8574 2.00000 22 -19.8538 2.00000 23 -19.7810 2.00000 24 -19.7767 2.00000 25 -19.7451 2.00000 26 -19.7435 2.00000 27 -19.6801 2.00000 28 -19.6590 2.00000 29 -19.6432 2.00000 30 -19.6379 2.00000 31 -19.6352 2.00000 32 -19.6126 2.00000 33 -19.6003 2.00000 34 -19.5906 2.00000 35 -19.5147 2.00000 36 -19.4990 2.00000 37 -19.3473 2.00000 38 -19.3435 2.00000 39 -19.2274 2.00000 40 -19.2067 2.00000 41 -19.1693 2.00000 42 -19.1675 2.00000 43 -19.1335 2.00000 44 -19.1327 2.00000 45 -19.1303 2.00000 46 -19.1252 2.00000 47 -19.0890 2.00000 48 -19.0653 2.00000 49 -19.0557 2.00000 50 -19.0452 2.00000 51 -19.0008 2.00000 52 -18.9934 2.00000 53 -18.9865 2.00000 54 -18.9802 2.00000 55 -18.9487 2.00000 56 -18.9353 2.00000 57 -18.9352 2.00000 58 -18.9109 2.00000 59 -18.8623 2.00000 60 -18.8445 2.00000 61 -18.8041 2.00000 62 -18.7870 2.00000 63 -13.5640 2.00000 64 -13.5628 2.00000 65 -13.0725 2.00000 66 -13.0722 2.00000 67 -12.9456 2.00000 68 -12.9432 2.00000 69 -12.8136 2.00000 70 -12.8123 2.00000 71 -11.5461 2.00000 72 -11.5460 2.00000 73 -11.5274 2.00000 74 -11.5252 2.00000 75 -11.5020 2.00000 76 -11.5019 2.00000 77 -11.3199 2.00000 78 -11.3185 2.00000 79 -11.2840 2.00000 80 -11.2804 2.00000 81 -11.2730 2.00000 82 -11.2713 2.00000 83 -11.2035 2.00000 84 -11.1972 2.00000 85 -11.1598 2.00000 86 -11.1547 2.00000 87 -11.1247 2.00000 88 -11.1227 2.00000 89 -11.1088 2.00000 90 -11.1071 2.00000 91 -11.1067 2.00000 92 -11.1029 2.00000 93 -11.0903 2.00000 94 -11.0900 2.00000 95 -9.4922 2.00000 96 -9.3070 2.00000 97 -9.2567 2.00000 98 -9.1712 2.00000 99 -9.0729 2.00000 100 -8.8744 2.00000 101 -8.8505 2.00000 102 -8.7241 2.00000 103 -8.1675 2.00000 104 -8.1431 2.00000 105 -7.9979 2.00000 106 -7.9721 2.00000 107 -7.7780 2.00000 108 -7.7376 2.00000 109 -7.7239 2.00000 110 -7.7213 2.00000 111 -7.6074 2.00000 112 -7.6037 2.00000 113 -7.5685 2.00000 114 -7.5326 2.00000 115 -7.5191 2.00000 116 -7.4769 2.00000 117 -7.4681 2.00000 118 -7.4141 2.00000 119 -7.3448 2.00000 120 -7.3352 2.00000 121 -7.2897 2.00000 122 -7.2846 2.00000 123 -7.2040 2.00000 124 -7.0865 2.00000 125 -7.0306 2.00000 126 -7.0094 2.00000 127 -6.9809 2.00000 128 -6.9209 2.00000 129 -6.8295 2.00000 130 -6.7477 2.00000 131 -6.6242 2.00000 132 -6.6228 2.00000 133 -6.6119 2.00000 134 -6.5926 2.00000 135 -6.5726 2.00000 136 -6.4893 2.00000 137 -6.4519 2.00000 138 -6.3658 2.00000 139 -6.3195 2.00000 140 -6.2575 2.00000 141 -6.2573 2.00000 142 -6.2199 2.00000 143 -6.1441 2.00000 144 -6.1325 2.00000 145 -6.0128 2.00000 146 -5.9963 2.00000 147 -5.8192 2.00000 148 -5.7756 2.00000 149 -5.4951 2.00000 150 -5.4727 2.00000 151 -5.3377 2.00000 152 -5.3353 2.00000 153 -5.3310 2.00000 154 -5.2503 2.00000 155 -4.9856 2.00000 156 -4.9032 2.00000 157 -4.8928 2.00000 158 -4.7304 2.00000 159 -4.6571 2.00000 160 -4.6116 2.00000 161 -4.5973 2.00000 162 -4.4720 2.00000 163 -4.4650 2.00000 164 -4.3324 2.00000 165 -4.2869 2.00000 166 -4.2708 2.00000 167 -4.1133 2.00000 168 -4.0853 2.00000 169 -3.8786 2.00000 170 -3.7306 2.00000 171 -3.6509 2.00000 172 -3.6444 2.00000 173 -3.5410 2.00000 174 -3.5270 2.00000 175 -3.5084 2.00000 176 -3.5050 2.00000 177 -3.4816 2.00000 178 -3.4260 2.00000 179 -3.4216 2.00000 180 -3.4213 2.00000 181 -3.3819 2.00000 182 -3.3206 2.00000 183 -3.2917 2.00000 184 -3.2759 2.00000 185 -3.2638 2.00000 186 -3.2496 2.00000 187 -3.1976 2.00000 188 -3.1387 2.00000 189 -3.1367 2.00000 190 -3.0904 2.00000 191 -3.0286 2.00000 192 -3.0285 2.00000 193 -3.0247 2.00000 194 -3.0048 2.00000 195 -2.9721 2.00000 196 -2.9022 2.00000 197 -2.8929 2.00000 198 -2.8661 2.00000 199 -2.8377 2.00000 200 -2.8041 2.00000 201 -2.7876 2.00000 202 -2.6971 2.00000 203 -2.6333 2.00000 204 -2.6216 2.00000 205 -2.6141 2.00000 206 -2.5791 2.00000 207 -2.5789 2.00000 208 -2.5149 2.00000 209 -2.4732 2.00000 210 -2.4219 2.00000 211 -2.4027 2.00000 212 -2.3405 2.00000 213 -2.3234 2.00000 214 -2.3084 2.00000 215 -2.2738 2.00000 216 -2.2704 2.00000 217 -2.2163 2.00000 218 -2.1865 2.00000 219 -2.0595 2.00000 220 -2.0491 2.00000 221 -2.0308 2.00000 222 -1.9722 2.00000 223 -1.8578 2.00000 224 -1.8402 2.00000 225 -1.8123 2.00000 226 -1.7981 2.00000 227 -1.7759 2.00000 228 -1.7537 2.00000 229 -1.7017 2.00000 230 -1.6999 2.00000 231 -1.6654 2.00000 232 -1.6414 2.00000 233 -1.6077 2.00000 234 -1.5911 2.00000 235 -1.5781 2.00000 236 -1.5070 2.00000 237 -1.4991 2.00000 238 -1.4266 2.00000 239 -1.4008 2.00000 240 -1.3689 2.00000 241 -1.3660 2.00000 242 -1.3375 2.00000 243 -1.2561 2.00000 244 -1.2554 2.00000 245 -1.2083 2.00000 246 -1.1613 2.00000 247 -1.1539 2.00000 248 -1.1341 2.00000 249 -1.0990 2.00000 250 -1.0978 2.00000 251 -1.0538 2.00000 252 -1.0302 2.00000 253 -1.0167 2.00000 254 -1.0145 2.00000 255 -0.9952 2.00000 256 -0.9650 2.00000 257 -0.9632 2.00000 258 -0.9552 2.00000 259 -0.9544 2.00000 260 -0.9158 2.00000 261 -0.9157 2.00000 262 -0.9059 2.00000 263 -0.9022 2.00000 264 -0.8592 2.00000 265 -0.8569 2.00000 266 -0.8527 2.00000 267 -0.8064 2.00000 268 -0.8031 2.00000 269 -0.7913 2.00000 270 -0.7820 2.00000 271 -0.7532 2.00000 272 -0.7422 2.00000 273 -0.7144 2.00000 274 -0.7080 2.00000 275 -0.6186 2.00000 276 -0.5965 2.00000 277 -0.5896 2.00000 278 -0.5873 2.00000 279 -0.4694 2.00000 280 -0.4491 2.00000 281 4.5481 0.00000 282 5.5788 0.00000 283 5.8120 0.00000 284 6.2199 0.00000 285 6.3666 0.00000 286 6.5080 0.00000 287 6.5127 0.00000 288 6.6380 0.00000 289 6.6692 0.00000 290 6.7293 0.00000 291 6.9903 0.00000 292 6.9987 0.00000 293 7.0548 0.00000 294 7.1369 0.00000 295 7.2310 0.00000 296 7.2761 0.00000 297 7.3517 0.00000 298 7.4007 0.00000 299 7.4548 0.00000 300 7.5426 0.00000 301 7.6435 0.00000 302 7.6896 0.00000 303 7.6903 0.00000 304 7.7331 0.00000 305 7.7416 0.00000 306 7.8095 0.00000 307 7.8549 0.00000 308 7.8887 0.00000 309 7.9096 0.00000 310 7.9427 0.00000 311 7.9807 0.00000 312 8.0271 0.00000 313 8.0437 0.00000 314 8.0494 0.00000 315 8.1663 0.00000 316 8.1713 0.00000 317 8.1761 0.00000 318 8.1765 0.00000 319 8.1813 0.00000 320 8.1974 0.00000 321 8.2267 0.00000 322 8.2539 0.00000 323 8.3646 0.00000 324 8.3935 0.00000 325 8.4073 0.00000 326 8.4269 0.00000 327 8.4774 0.00000 328 8.4809 0.00000 329 8.4843 0.00000 330 8.6112 0.00000 331 8.6905 0.00000 332 8.6967 0.00000 333 8.6987 0.00000 334 8.7215 0.00000 335 8.7450 0.00000 336 8.7908 0.00000 337 8.7951 0.00000 338 8.8057 0.00000 339 8.8120 0.00000 340 8.8533 0.00000 341 8.8762 0.00000 342 8.9378 0.00000 343 8.9552 0.00000 344 9.0212 0.00000 345 9.0307 0.00000 346 9.0431 0.00000 347 9.0538 0.00000 348 9.0633 0.00000 349 9.0965 0.00000 350 9.1271 0.00000 351 9.1571 0.00000 352 9.1938 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0269 2.00000 2 -28.0269 2.00000 3 -27.7810 2.00000 4 -27.7810 2.00000 5 -27.6086 2.00000 6 -27.6086 2.00000 7 -27.6016 2.00000 8 -27.6016 2.00000 9 -23.4074 2.00000 10 -23.3994 2.00000 11 -23.3435 2.00000 12 -23.3387 2.00000 13 -23.1852 2.00000 14 -23.1771 2.00000 15 -23.1230 2.00000 16 -23.1185 2.00000 17 -20.3626 2.00000 18 -20.3527 2.00000 19 -20.0822 2.00000 20 -20.0664 2.00000 21 -19.8559 2.00000 22 -19.8557 2.00000 23 -19.7789 2.00000 24 -19.7773 2.00000 25 -19.7470 2.00000 26 -19.7440 2.00000 27 -19.6740 2.00000 28 -19.6559 2.00000 29 -19.6415 2.00000 30 -19.6400 2.00000 31 -19.6386 2.00000 32 -19.6281 2.00000 33 -19.5929 2.00000 34 -19.5877 2.00000 35 -19.5128 2.00000 36 -19.4994 2.00000 37 -19.3454 2.00000 38 -19.3449 2.00000 39 -19.2257 2.00000 40 -19.2128 2.00000 41 -19.1747 2.00000 42 -19.1605 2.00000 43 -19.1349 2.00000 44 -19.1314 2.00000 45 -19.1259 2.00000 46 -19.1258 2.00000 47 -19.0938 2.00000 48 -19.0664 2.00000 49 -19.0546 2.00000 50 -19.0373 2.00000 51 -19.0031 2.00000 52 -18.9938 2.00000 53 -18.9882 2.00000 54 -18.9824 2.00000 55 -18.9483 2.00000 56 -18.9362 2.00000 57 -18.9328 2.00000 58 -18.9111 2.00000 59 -18.8614 2.00000 60 -18.8450 2.00000 61 -18.8049 2.00000 62 -18.7867 2.00000 63 -13.5634 2.00000 64 -13.5633 2.00000 65 -13.0728 2.00000 66 -13.0719 2.00000 67 -12.9448 2.00000 68 -12.9440 2.00000 69 -12.8132 2.00000 70 -12.8125 2.00000 71 -11.5464 2.00000 72 -11.5459 2.00000 73 -11.5267 2.00000 74 -11.5258 2.00000 75 -11.5020 2.00000 76 -11.5019 2.00000 77 -11.3192 2.00000 78 -11.3191 2.00000 79 -11.2833 2.00000 80 -11.2824 2.00000 81 -11.2722 2.00000 82 -11.2716 2.00000 83 -11.2005 2.00000 84 -11.2004 2.00000 85 -11.1571 2.00000 86 -11.1569 2.00000 87 -11.1238 2.00000 88 -11.1237 2.00000 89 -11.1088 2.00000 90 -11.1081 2.00000 91 -11.1045 2.00000 92 -11.1042 2.00000 93 -11.0902 2.00000 94 -11.0901 2.00000 95 -9.4547 2.00000 96 -9.3934 2.00000 97 -9.2208 2.00000 98 -9.1469 2.00000 99 -9.0396 2.00000 100 -8.9473 2.00000 101 -8.8092 2.00000 102 -8.7419 2.00000 103 -8.1675 2.00000 104 -8.1444 2.00000 105 -7.9961 2.00000 106 -7.9698 2.00000 107 -7.7700 2.00000 108 -7.7441 2.00000 109 -7.7260 2.00000 110 -7.7217 2.00000 111 -7.6074 2.00000 112 -7.6000 2.00000 113 -7.5544 2.00000 114 -7.5461 2.00000 115 -7.4969 2.00000 116 -7.4831 2.00000 117 -7.4400 2.00000 118 -7.4327 2.00000 119 -7.3578 2.00000 120 -7.3296 2.00000 121 -7.2929 2.00000 122 -7.2303 2.00000 123 -7.2242 2.00000 124 -7.1233 2.00000 125 -7.0842 2.00000 126 -7.0239 2.00000 127 -6.9997 2.00000 128 -6.9299 2.00000 129 -6.7220 2.00000 130 -6.7072 2.00000 131 -6.7002 2.00000 132 -6.6515 2.00000 133 -6.5906 2.00000 134 -6.5755 2.00000 135 -6.5203 2.00000 136 -6.4877 2.00000 137 -6.4704 2.00000 138 -6.4209 2.00000 139 -6.3029 2.00000 140 -6.2713 2.00000 141 -6.2347 2.00000 142 -6.2333 2.00000 143 -6.1367 2.00000 144 -6.1352 2.00000 145 -6.0177 2.00000 146 -5.9881 2.00000 147 -5.8115 2.00000 148 -5.7851 2.00000 149 -5.4822 2.00000 150 -5.4728 2.00000 151 -5.3492 2.00000 152 -5.3392 2.00000 153 -5.3337 2.00000 154 -5.2517 2.00000 155 -4.9413 2.00000 156 -4.9347 2.00000 157 -4.8401 2.00000 158 -4.7925 2.00000 159 -4.6740 2.00000 160 -4.5924 2.00000 161 -4.5581 2.00000 162 -4.4948 2.00000 163 -4.4703 2.00000 164 -4.3419 2.00000 165 -4.2817 2.00000 166 -4.2783 2.00000 167 -4.1181 2.00000 168 -4.0794 2.00000 169 -3.8882 2.00000 170 -3.7342 2.00000 171 -3.6364 2.00000 172 -3.6329 2.00000 173 -3.5629 2.00000 174 -3.5337 2.00000 175 -3.5143 2.00000 176 -3.5091 2.00000 177 -3.4536 2.00000 178 -3.4517 2.00000 179 -3.4402 2.00000 180 -3.4384 2.00000 181 -3.3515 2.00000 182 -3.3436 2.00000 183 -3.2877 2.00000 184 -3.2596 2.00000 185 -3.2282 2.00000 186 -3.2131 2.00000 187 -3.1850 2.00000 188 -3.1618 2.00000 189 -3.1297 2.00000 190 -3.1208 2.00000 191 -3.0461 2.00000 192 -3.0380 2.00000 193 -3.0210 2.00000 194 -2.9644 2.00000 195 -2.9622 2.00000 196 -2.9342 2.00000 197 -2.9099 2.00000 198 -2.9003 2.00000 199 -2.8425 2.00000 200 -2.8021 2.00000 201 -2.7208 2.00000 202 -2.7055 2.00000 203 -2.6257 2.00000 204 -2.6230 2.00000 205 -2.6095 2.00000 206 -2.6035 2.00000 207 -2.5405 2.00000 208 -2.5217 2.00000 209 -2.4725 2.00000 210 -2.4309 2.00000 211 -2.3737 2.00000 212 -2.3711 2.00000 213 -2.3062 2.00000 214 -2.2921 2.00000 215 -2.2819 2.00000 216 -2.2653 2.00000 217 -2.2218 2.00000 218 -2.2132 2.00000 219 -2.0673 2.00000 220 -2.0425 2.00000 221 -2.0266 2.00000 222 -1.9961 2.00000 223 -1.8583 2.00000 224 -1.8234 2.00000 225 -1.8117 2.00000 226 -1.7757 2.00000 227 -1.7741 2.00000 228 -1.7332 2.00000 229 -1.7141 2.00000 230 -1.7018 2.00000 231 -1.6679 2.00000 232 -1.6622 2.00000 233 -1.6126 2.00000 234 -1.5678 2.00000 235 -1.5592 2.00000 236 -1.5452 2.00000 237 -1.5033 2.00000 238 -1.4305 2.00000 239 -1.4061 2.00000 240 -1.3757 2.00000 241 -1.3383 2.00000 242 -1.3362 2.00000 243 -1.2684 2.00000 244 -1.2677 2.00000 245 -1.2300 2.00000 246 -1.1592 2.00000 247 -1.1399 2.00000 248 -1.1157 2.00000 249 -1.0908 2.00000 250 -1.0792 2.00000 251 -1.0757 2.00000 252 -1.0481 2.00000 253 -1.0234 2.00000 254 -1.0182 2.00000 255 -1.0011 2.00000 256 -0.9786 2.00000 257 -0.9554 2.00000 258 -0.9449 2.00000 259 -0.9301 2.00000 260 -0.9158 2.00000 261 -0.9155 2.00000 262 -0.9044 2.00000 263 -0.8803 2.00000 264 -0.8768 2.00000 265 -0.8361 2.00000 266 -0.8345 2.00000 267 -0.8278 2.00000 268 -0.7978 2.00000 269 -0.7965 2.00000 270 -0.7909 2.00000 271 -0.7530 2.00000 272 -0.7517 2.00000 273 -0.7267 2.00000 274 -0.7123 2.00000 275 -0.6455 2.00000 276 -0.6007 2.00000 277 -0.5904 2.00000 278 -0.5436 2.00000 279 -0.4747 2.00000 280 -0.4597 2.00000 281 4.8678 0.00000 282 5.0651 0.00000 283 5.9405 0.00000 284 6.0968 0.00000 285 6.3623 0.00000 286 6.4406 0.00000 287 6.5177 0.00000 288 6.6307 0.00000 289 6.7364 0.00000 290 6.8882 0.00000 291 6.9687 0.00000 292 7.0891 0.00000 293 7.1793 0.00000 294 7.1968 0.00000 295 7.2665 0.00000 296 7.3189 0.00000 297 7.3500 0.00000 298 7.4395 0.00000 299 7.4712 0.00000 300 7.5227 0.00000 301 7.5693 0.00000 302 7.6204 0.00000 303 7.6743 0.00000 304 7.6783 0.00000 305 7.7265 0.00000 306 7.7620 0.00000 307 7.8479 0.00000 308 7.8922 0.00000 309 7.9156 0.00000 310 7.9359 0.00000 311 7.9638 0.00000 312 8.0000 0.00000 313 8.0460 0.00000 314 8.0722 0.00000 315 8.0873 0.00000 316 8.1361 0.00000 317 8.1396 0.00000 318 8.1853 0.00000 319 8.1949 0.00000 320 8.2337 0.00000 321 8.2655 0.00000 322 8.2725 0.00000 323 8.3953 0.00000 324 8.3989 0.00000 325 8.4411 0.00000 326 8.4516 0.00000 327 8.4713 0.00000 328 8.4852 0.00000 329 8.5275 0.00000 330 8.5281 0.00000 331 8.5674 0.00000 332 8.6282 0.00000 333 8.6964 0.00000 334 8.7241 0.00000 335 8.7351 0.00000 336 8.7747 0.00000 337 8.7789 0.00000 338 8.8077 0.00000 339 8.8486 0.00000 340 8.8767 0.00000 341 8.8989 0.00000 342 8.9242 0.00000 343 8.9535 0.00000 344 8.9922 0.00000 345 9.0288 0.00000 346 9.0755 0.00000 347 9.0767 0.00000 348 9.1312 0.00000 349 9.1516 0.00000 350 9.1535 0.00000 351 9.1700 0.00000 352 9.1830 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0269 2.00000 2 -28.0269 2.00000 3 -27.7810 2.00000 4 -27.7810 2.00000 5 -27.6086 2.00000 6 -27.6085 2.00000 7 -27.6017 2.00000 8 -27.6016 2.00000 9 -23.4065 2.00000 10 -23.4003 2.00000 11 -23.3445 2.00000 12 -23.3377 2.00000 13 -23.1858 2.00000 14 -23.1765 2.00000 15 -23.1225 2.00000 16 -23.1192 2.00000 17 -20.3627 2.00000 18 -20.3528 2.00000 19 -20.0821 2.00000 20 -20.0662 2.00000 21 -19.8562 2.00000 22 -19.8559 2.00000 23 -19.7778 2.00000 24 -19.7769 2.00000 25 -19.7503 2.00000 26 -19.7432 2.00000 27 -19.6721 2.00000 28 -19.6585 2.00000 29 -19.6492 2.00000 30 -19.6333 2.00000 31 -19.6329 2.00000 32 -19.6301 2.00000 33 -19.5983 2.00000 34 -19.5824 2.00000 35 -19.5134 2.00000 36 -19.5003 2.00000 37 -19.3459 2.00000 38 -19.3437 2.00000 39 -19.2229 2.00000 40 -19.2178 2.00000 41 -19.1820 2.00000 42 -19.1525 2.00000 43 -19.1362 2.00000 44 -19.1289 2.00000 45 -19.1263 2.00000 46 -19.1242 2.00000 47 -19.1006 2.00000 48 -19.0583 2.00000 49 -19.0551 2.00000 50 -19.0352 2.00000 51 -19.0113 2.00000 52 -18.9940 2.00000 53 -18.9881 2.00000 54 -18.9798 2.00000 55 -18.9467 2.00000 56 -18.9382 2.00000 57 -18.9323 2.00000 58 -18.9111 2.00000 59 -18.8604 2.00000 60 -18.8457 2.00000 61 -18.8056 2.00000 62 -18.7862 2.00000 63 -13.5638 2.00000 64 -13.5629 2.00000 65 -13.0730 2.00000 66 -13.0716 2.00000 67 -12.9448 2.00000 68 -12.9439 2.00000 69 -12.8142 2.00000 70 -12.8114 2.00000 71 -11.5466 2.00000 72 -11.5457 2.00000 73 -11.5264 2.00000 74 -11.5260 2.00000 75 -11.5020 2.00000 76 -11.5018 2.00000 77 -11.3198 2.00000 78 -11.3185 2.00000 79 -11.2832 2.00000 80 -11.2819 2.00000 81 -11.2725 2.00000 82 -11.2724 2.00000 83 -11.2038 2.00000 84 -11.1965 2.00000 85 -11.1592 2.00000 86 -11.1562 2.00000 87 -11.1251 2.00000 88 -11.1222 2.00000 89 -11.1084 2.00000 90 -11.1077 2.00000 91 -11.1072 2.00000 92 -11.1023 2.00000 93 -11.0903 2.00000 94 -11.0902 2.00000 95 -9.4949 2.00000 96 -9.2930 2.00000 97 -9.2354 2.00000 98 -9.1359 2.00000 99 -9.1041 2.00000 100 -8.9257 2.00000 101 -8.9039 2.00000 102 -8.6517 2.00000 103 -8.1673 2.00000 104 -8.1492 2.00000 105 -7.9987 2.00000 106 -7.9681 2.00000 107 -7.7629 2.00000 108 -7.7462 2.00000 109 -7.7418 2.00000 110 -7.7171 2.00000 111 -7.6081 2.00000 112 -7.5775 2.00000 113 -7.5701 2.00000 114 -7.5371 2.00000 115 -7.4921 2.00000 116 -7.4647 2.00000 117 -7.4534 2.00000 118 -7.4501 2.00000 119 -7.3467 2.00000 120 -7.3326 2.00000 121 -7.2971 2.00000 122 -7.2597 2.00000 123 -7.2454 2.00000 124 -7.0961 2.00000 125 -7.0728 2.00000 126 -7.0121 2.00000 127 -7.0008 2.00000 128 -6.8847 2.00000 129 -6.8314 2.00000 130 -6.7635 2.00000 131 -6.6178 2.00000 132 -6.6026 2.00000 133 -6.5942 2.00000 134 -6.5395 2.00000 135 -6.5284 2.00000 136 -6.4931 2.00000 137 -6.4754 2.00000 138 -6.4627 2.00000 139 -6.3119 2.00000 140 -6.2572 2.00000 141 -6.2379 2.00000 142 -6.2200 2.00000 143 -6.1484 2.00000 144 -6.1290 2.00000 145 -6.0271 2.00000 146 -5.9756 2.00000 147 -5.8042 2.00000 148 -5.7948 2.00000 149 -5.4723 2.00000 150 -5.4662 2.00000 151 -5.4044 2.00000 152 -5.3443 2.00000 153 -5.2854 2.00000 154 -5.2515 2.00000 155 -4.9636 2.00000 156 -4.9141 2.00000 157 -4.8294 2.00000 158 -4.7539 2.00000 159 -4.7384 2.00000 160 -4.5583 2.00000 161 -4.5574 2.00000 162 -4.5421 2.00000 163 -4.4356 2.00000 164 -4.3578 2.00000 165 -4.2991 2.00000 166 -4.2715 2.00000 167 -4.1048 2.00000 168 -4.0811 2.00000 169 -3.8945 2.00000 170 -3.7135 2.00000 171 -3.6537 2.00000 172 -3.6424 2.00000 173 -3.5551 2.00000 174 -3.5471 2.00000 175 -3.5349 2.00000 176 -3.4700 2.00000 177 -3.4627 2.00000 178 -3.4579 2.00000 179 -3.4454 2.00000 180 -3.4265 2.00000 181 -3.3664 2.00000 182 -3.3369 2.00000 183 -3.2783 2.00000 184 -3.2687 2.00000 185 -3.2671 2.00000 186 -3.2042 2.00000 187 -3.1691 2.00000 188 -3.1613 2.00000 189 -3.1368 2.00000 190 -3.1020 2.00000 191 -3.0334 2.00000 192 -3.0215 2.00000 193 -3.0137 2.00000 194 -2.9802 2.00000 195 -2.9545 2.00000 196 -2.9298 2.00000 197 -2.9177 2.00000 198 -2.9045 2.00000 199 -2.8133 2.00000 200 -2.7991 2.00000 201 -2.7219 2.00000 202 -2.6644 2.00000 203 -2.6384 2.00000 204 -2.6269 2.00000 205 -2.6142 2.00000 206 -2.6103 2.00000 207 -2.5935 2.00000 208 -2.4921 2.00000 209 -2.4654 2.00000 210 -2.4398 2.00000 211 -2.4156 2.00000 212 -2.3375 2.00000 213 -2.3005 2.00000 214 -2.2962 2.00000 215 -2.2706 2.00000 216 -2.2655 2.00000 217 -2.2207 2.00000 218 -2.2102 2.00000 219 -2.0708 2.00000 220 -2.0624 2.00000 221 -2.0355 2.00000 222 -1.9548 2.00000 223 -1.8690 2.00000 224 -1.8580 2.00000 225 -1.8298 2.00000 226 -1.7695 2.00000 227 -1.7673 2.00000 228 -1.7518 2.00000 229 -1.7130 2.00000 230 -1.7045 2.00000 231 -1.6591 2.00000 232 -1.6379 2.00000 233 -1.6015 2.00000 234 -1.5682 2.00000 235 -1.5458 2.00000 236 -1.5408 2.00000 237 -1.5173 2.00000 238 -1.4255 2.00000 239 -1.4144 2.00000 240 -1.3579 2.00000 241 -1.3440 2.00000 242 -1.3425 2.00000 243 -1.3185 2.00000 244 -1.2526 2.00000 245 -1.2495 2.00000 246 -1.1549 2.00000 247 -1.1270 2.00000 248 -1.1114 2.00000 249 -1.0987 2.00000 250 -1.0969 2.00000 251 -1.0369 2.00000 252 -1.0326 2.00000 253 -1.0303 2.00000 254 -1.0080 2.00000 255 -0.9886 2.00000 256 -0.9684 2.00000 257 -0.9607 2.00000 258 -0.9402 2.00000 259 -0.9251 2.00000 260 -0.9250 2.00000 261 -0.9140 2.00000 262 -0.9112 2.00000 263 -0.8961 2.00000 264 -0.8703 2.00000 265 -0.8482 2.00000 266 -0.8454 2.00000 267 -0.8226 2.00000 268 -0.8149 2.00000 269 -0.8083 2.00000 270 -0.7662 2.00000 271 -0.7640 2.00000 272 -0.7337 2.00000 273 -0.7313 2.00000 274 -0.7153 2.00000 275 -0.6492 2.00000 276 -0.6159 2.00000 277 -0.5872 2.00000 278 -0.5441 2.00000 279 -0.4639 2.00000 280 -0.4569 2.00000 281 5.0352 0.00000 282 5.2851 0.00000 283 5.3084 0.00000 284 6.0611 0.00000 285 6.3137 0.00000 286 6.4728 0.00000 287 6.7016 0.00000 288 6.7105 0.00000 289 6.7412 0.00000 290 6.8323 0.00000 291 7.0936 0.00000 292 7.1016 0.00000 293 7.2015 0.00000 294 7.2463 0.00000 295 7.3028 0.00000 296 7.3119 0.00000 297 7.4233 0.00000 298 7.4259 0.00000 299 7.4669 0.00000 300 7.4823 0.00000 301 7.5032 0.00000 302 7.6675 0.00000 303 7.6801 0.00000 304 7.7411 0.00000 305 7.7589 0.00000 306 7.7857 0.00000 307 7.8111 0.00000 308 7.8457 0.00000 309 7.9061 0.00000 310 7.9061 0.00000 311 7.9567 0.00000 312 7.9736 0.00000 313 8.0225 0.00000 314 8.0286 0.00000 315 8.1219 0.00000 316 8.1392 0.00000 317 8.1641 0.00000 318 8.1850 0.00000 319 8.2006 0.00000 320 8.2419 0.00000 321 8.2551 0.00000 322 8.3125 0.00000 323 8.3239 0.00000 324 8.3985 0.00000 325 8.4318 0.00000 326 8.4372 0.00000 327 8.4564 0.00000 328 8.5157 0.00000 329 8.5601 0.00000 330 8.5694 0.00000 331 8.6070 0.00000 332 8.6112 0.00000 333 8.6307 0.00000 334 8.6888 0.00000 335 8.6963 0.00000 336 8.7248 0.00000 337 8.7591 0.00000 338 8.7663 0.00000 339 8.8235 0.00000 340 8.8791 0.00000 341 8.8908 0.00000 342 8.9181 0.00000 343 8.9269 0.00000 344 8.9934 0.00000 345 9.0162 0.00000 346 9.0254 0.00000 347 9.0404 0.00000 348 9.0794 0.00000 349 9.1476 0.00000 350 9.1964 0.00000 351 9.1970 0.00000 352 9.2215 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0269 2.00000 2 -28.0269 2.00000 3 -27.7810 2.00000 4 -27.7810 2.00000 5 -27.6086 2.00000 6 -27.6085 2.00000 7 -27.6017 2.00000 8 -27.6016 2.00000 9 -23.4078 2.00000 10 -23.3980 2.00000 11 -23.3423 2.00000 12 -23.3394 2.00000 13 -23.1850 2.00000 14 -23.1781 2.00000 15 -23.1238 2.00000 16 -23.1180 2.00000 17 -20.3595 2.00000 18 -20.3557 2.00000 19 -20.0779 2.00000 20 -20.0708 2.00000 21 -19.8590 2.00000 22 -19.8546 2.00000 23 -19.7928 2.00000 24 -19.7767 2.00000 25 -19.7563 2.00000 26 -19.7172 2.00000 27 -19.6730 2.00000 28 -19.6545 2.00000 29 -19.6434 2.00000 30 -19.6370 2.00000 31 -19.6361 2.00000 32 -19.6188 2.00000 33 -19.5951 2.00000 34 -19.5950 2.00000 35 -19.5384 2.00000 36 -19.4734 2.00000 37 -19.3571 2.00000 38 -19.3310 2.00000 39 -19.2256 2.00000 40 -19.2057 2.00000 41 -19.1693 2.00000 42 -19.1683 2.00000 43 -19.1357 2.00000 44 -19.1347 2.00000 45 -19.1264 2.00000 46 -19.1240 2.00000 47 -19.0904 2.00000 48 -19.0673 2.00000 49 -19.0649 2.00000 50 -19.0378 2.00000 51 -19.0052 2.00000 52 -18.9917 2.00000 53 -18.9859 2.00000 54 -18.9837 2.00000 55 -18.9490 2.00000 56 -18.9400 2.00000 57 -18.9324 2.00000 58 -18.9113 2.00000 59 -18.8617 2.00000 60 -18.8436 2.00000 61 -18.8038 2.00000 62 -18.7867 2.00000 63 -13.5667 2.00000 64 -13.5661 2.00000 65 -13.0665 2.00000 66 -13.0654 2.00000 67 -12.9463 2.00000 68 -12.9438 2.00000 69 -12.8142 2.00000 70 -12.8112 2.00000 71 -11.5473 2.00000 72 -11.5465 2.00000 73 -11.5271 2.00000 74 -11.5258 2.00000 75 -11.5065 2.00000 76 -11.5059 2.00000 77 -11.3173 2.00000 78 -11.3161 2.00000 79 -11.2851 2.00000 80 -11.2812 2.00000 81 -11.2729 2.00000 82 -11.2711 2.00000 83 -11.2050 2.00000 84 -11.1981 2.00000 85 -11.1596 2.00000 86 -11.1543 2.00000 87 -11.1248 2.00000 88 -11.1223 2.00000 89 -11.1087 2.00000 90 -11.1087 2.00000 91 -11.1057 2.00000 92 -11.1027 2.00000 93 -11.0901 2.00000 94 -11.0887 2.00000 95 -9.3908 2.00000 96 -9.2806 2.00000 97 -9.1907 2.00000 98 -9.1664 2.00000 99 -9.0152 2.00000 100 -8.9878 2.00000 101 -8.9733 2.00000 102 -8.8260 2.00000 103 -8.1621 2.00000 104 -8.1500 2.00000 105 -7.9895 2.00000 106 -7.9893 2.00000 107 -7.7686 2.00000 108 -7.7630 2.00000 109 -7.7291 2.00000 110 -7.7246 2.00000 111 -7.6233 2.00000 112 -7.5685 2.00000 113 -7.5623 2.00000 114 -7.5404 2.00000 115 -7.4741 2.00000 116 -7.4667 2.00000 117 -7.4509 2.00000 118 -7.4402 2.00000 119 -7.4134 2.00000 120 -7.3108 2.00000 121 -7.2934 2.00000 122 -7.2670 2.00000 123 -7.1887 2.00000 124 -7.1563 2.00000 125 -7.0521 2.00000 126 -6.9532 2.00000 127 -6.9275 2.00000 128 -6.9126 2.00000 129 -6.7652 2.00000 130 -6.7264 2.00000 131 -6.6632 2.00000 132 -6.6234 2.00000 133 -6.5759 2.00000 134 -6.5424 2.00000 135 -6.5311 2.00000 136 -6.4757 2.00000 137 -6.3984 2.00000 138 -6.3858 2.00000 139 -6.3480 2.00000 140 -6.3276 2.00000 141 -6.3121 2.00000 142 -6.2111 2.00000 143 -6.1972 2.00000 144 -6.1485 2.00000 145 -6.0040 2.00000 146 -5.9907 2.00000 147 -5.8191 2.00000 148 -5.7642 2.00000 149 -5.5058 2.00000 150 -5.4803 2.00000 151 -5.3396 2.00000 152 -5.3077 2.00000 153 -5.2696 2.00000 154 -5.2540 2.00000 155 -5.0088 2.00000 156 -4.9194 2.00000 157 -4.8703 2.00000 158 -4.7459 2.00000 159 -4.6708 2.00000 160 -4.6317 2.00000 161 -4.5497 2.00000 162 -4.4801 2.00000 163 -4.4350 2.00000 164 -4.3833 2.00000 165 -4.2551 2.00000 166 -4.2310 2.00000 167 -4.1288 2.00000 168 -4.1217 2.00000 169 -3.8563 2.00000 170 -3.8380 2.00000 171 -3.6909 2.00000 172 -3.5998 2.00000 173 -3.5730 2.00000 174 -3.5605 2.00000 175 -3.5163 2.00000 176 -3.4799 2.00000 177 -3.4552 2.00000 178 -3.4473 2.00000 179 -3.4155 2.00000 180 -3.3984 2.00000 181 -3.2712 2.00000 182 -3.2635 2.00000 183 -3.2435 2.00000 184 -3.2308 2.00000 185 -3.2182 2.00000 186 -3.2170 2.00000 187 -3.1716 2.00000 188 -3.1351 2.00000 189 -3.1290 2.00000 190 -3.1054 2.00000 191 -3.0986 2.00000 192 -3.0410 2.00000 193 -3.0166 2.00000 194 -2.9946 2.00000 195 -2.9691 2.00000 196 -2.9197 2.00000 197 -2.8884 2.00000 198 -2.8870 2.00000 199 -2.8686 2.00000 200 -2.8146 2.00000 201 -2.7453 2.00000 202 -2.6905 2.00000 203 -2.6861 2.00000 204 -2.6768 2.00000 205 -2.6667 2.00000 206 -2.6200 2.00000 207 -2.5908 2.00000 208 -2.5505 2.00000 209 -2.4604 2.00000 210 -2.4509 2.00000 211 -2.3740 2.00000 212 -2.3577 2.00000 213 -2.3552 2.00000 214 -2.3182 2.00000 215 -2.2824 2.00000 216 -2.2264 2.00000 217 -2.1751 2.00000 218 -2.1565 2.00000 219 -2.0674 2.00000 220 -2.0561 2.00000 221 -1.9894 2.00000 222 -1.9538 2.00000 223 -1.8401 2.00000 224 -1.8268 2.00000 225 -1.7976 2.00000 226 -1.7908 2.00000 227 -1.7459 2.00000 228 -1.6990 2.00000 229 -1.6932 2.00000 230 -1.6861 2.00000 231 -1.6728 2.00000 232 -1.6506 2.00000 233 -1.6315 2.00000 234 -1.6211 2.00000 235 -1.6087 2.00000 236 -1.5854 2.00000 237 -1.4784 2.00000 238 -1.4624 2.00000 239 -1.3896 2.00000 240 -1.3718 2.00000 241 -1.3555 2.00000 242 -1.3180 2.00000 243 -1.2606 2.00000 244 -1.2405 2.00000 245 -1.1890 2.00000 246 -1.1477 2.00000 247 -1.1431 2.00000 248 -1.1414 2.00000 249 -1.0949 2.00000 250 -1.0739 2.00000 251 -1.0665 2.00000 252 -1.0627 2.00000 253 -1.0311 2.00000 254 -1.0277 2.00000 255 -1.0229 2.00000 256 -0.9734 2.00000 257 -0.9657 2.00000 258 -0.9622 2.00000 259 -0.9346 2.00000 260 -0.9232 2.00000 261 -0.9218 2.00000 262 -0.9103 2.00000 263 -0.8935 2.00000 264 -0.8811 2.00000 265 -0.8457 2.00000 266 -0.8429 2.00000 267 -0.8333 2.00000 268 -0.8196 2.00000 269 -0.8076 2.00000 270 -0.8002 2.00000 271 -0.7936 2.00000 272 -0.7520 2.00000 273 -0.7277 2.00000 274 -0.6842 2.00000 275 -0.6174 2.00000 276 -0.6011 2.00000 277 -0.5857 2.00000 278 -0.5812 2.00000 279 -0.4710 2.00000 280 -0.4415 2.00000 281 5.1034 0.00000 282 5.2872 0.00000 283 5.9970 0.00000 284 6.0907 0.00000 285 6.0936 0.00000 286 6.2422 0.00000 287 6.6982 0.00000 288 6.7128 0.00000 289 6.7199 0.00000 290 6.8824 0.00000 291 6.9118 0.00000 292 7.0137 0.00000 293 7.0253 0.00000 294 7.0614 0.00000 295 7.2241 0.00000 296 7.2662 0.00000 297 7.3233 0.00000 298 7.3910 0.00000 299 7.4230 0.00000 300 7.5585 0.00000 301 7.5657 0.00000 302 7.6178 0.00000 303 7.6242 0.00000 304 7.6929 0.00000 305 7.7176 0.00000 306 7.7433 0.00000 307 7.7968 0.00000 308 7.8427 0.00000 309 7.9129 0.00000 310 7.9334 0.00000 311 7.9671 0.00000 312 8.0218 0.00000 313 8.0225 0.00000 314 8.0335 0.00000 315 8.0620 0.00000 316 8.1195 0.00000 317 8.1549 0.00000 318 8.2196 0.00000 319 8.2219 0.00000 320 8.2324 0.00000 321 8.2959 0.00000 322 8.3218 0.00000 323 8.4182 0.00000 324 8.4290 0.00000 325 8.4926 0.00000 326 8.5047 0.00000 327 8.5169 0.00000 328 8.5518 0.00000 329 8.5617 0.00000 330 8.6182 0.00000 331 8.6808 0.00000 332 8.6809 0.00000 333 8.6978 0.00000 334 8.7700 0.00000 335 8.7885 0.00000 336 8.7995 0.00000 337 8.8212 0.00000 338 8.8578 0.00000 339 8.8668 0.00000 340 8.9248 0.00000 341 8.9326 0.00000 342 8.9409 0.00000 343 8.9476 0.00000 344 9.0001 0.00000 345 9.0179 0.00000 346 9.0839 0.00000 347 9.0958 0.00000 348 9.0977 0.00000 349 9.0984 0.00000 350 9.1051 0.00000 351 9.2149 0.00000 352 9.2578 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0269 2.00000 2 -28.0269 2.00000 3 -27.7810 2.00000 4 -27.7810 2.00000 5 -27.6085 2.00000 6 -27.6085 2.00000 7 -27.6016 2.00000 8 -27.6016 2.00000 9 -23.4070 2.00000 10 -23.3989 2.00000 11 -23.3433 2.00000 12 -23.3384 2.00000 13 -23.1857 2.00000 14 -23.1775 2.00000 15 -23.1233 2.00000 16 -23.1187 2.00000 17 -20.3598 2.00000 18 -20.3559 2.00000 19 -20.0779 2.00000 20 -20.0710 2.00000 21 -19.8590 2.00000 22 -19.8570 2.00000 23 -19.7860 2.00000 24 -19.7772 2.00000 25 -19.7596 2.00000 26 -19.7161 2.00000 27 -19.6814 2.00000 28 -19.6484 2.00000 29 -19.6446 2.00000 30 -19.6334 2.00000 31 -19.6332 2.00000 32 -19.6280 2.00000 33 -19.5947 2.00000 34 -19.5943 2.00000 35 -19.5355 2.00000 36 -19.4749 2.00000 37 -19.3579 2.00000 38 -19.3288 2.00000 39 -19.2239 2.00000 40 -19.2131 2.00000 41 -19.1747 2.00000 42 -19.1608 2.00000 43 -19.1364 2.00000 44 -19.1347 2.00000 45 -19.1240 2.00000 46 -19.1236 2.00000 47 -19.0948 2.00000 48 -19.0628 2.00000 49 -19.0598 2.00000 50 -19.0429 2.00000 51 -19.0070 2.00000 52 -18.9950 2.00000 53 -18.9866 2.00000 54 -18.9794 2.00000 55 -18.9490 2.00000 56 -18.9382 2.00000 57 -18.9346 2.00000 58 -18.9109 2.00000 59 -18.8610 2.00000 60 -18.8446 2.00000 61 -18.8044 2.00000 62 -18.7864 2.00000 63 -13.5664 2.00000 64 -13.5664 2.00000 65 -13.0664 2.00000 66 -13.0656 2.00000 67 -12.9454 2.00000 68 -12.9447 2.00000 69 -12.8127 2.00000 70 -12.8125 2.00000 71 -11.5472 2.00000 72 -11.5468 2.00000 73 -11.5269 2.00000 74 -11.5260 2.00000 75 -11.5063 2.00000 76 -11.5060 2.00000 77 -11.3168 2.00000 78 -11.3167 2.00000 79 -11.2841 2.00000 80 -11.2831 2.00000 81 -11.2722 2.00000 82 -11.2715 2.00000 83 -11.2018 2.00000 84 -11.2015 2.00000 85 -11.1569 2.00000 86 -11.1568 2.00000 87 -11.1237 2.00000 88 -11.1235 2.00000 89 -11.1091 2.00000 90 -11.1087 2.00000 91 -11.1042 2.00000 92 -11.1041 2.00000 93 -11.0894 2.00000 94 -11.0892 2.00000 95 -9.3948 2.00000 96 -9.2667 2.00000 97 -9.1882 2.00000 98 -9.1645 2.00000 99 -9.0212 2.00000 100 -8.9927 2.00000 101 -8.9848 2.00000 102 -8.8173 2.00000 103 -8.1623 2.00000 104 -8.1506 2.00000 105 -7.9900 2.00000 106 -7.9872 2.00000 107 -7.7772 2.00000 108 -7.7494 2.00000 109 -7.7304 2.00000 110 -7.7224 2.00000 111 -7.6244 2.00000 112 -7.6016 2.00000 113 -7.5492 2.00000 114 -7.5102 2.00000 115 -7.5094 2.00000 116 -7.4760 2.00000 117 -7.4458 2.00000 118 -7.4262 2.00000 119 -7.3776 2.00000 120 -7.3385 2.00000 121 -7.2786 2.00000 122 -7.2603 2.00000 123 -7.1999 2.00000 124 -7.1552 2.00000 125 -7.0877 2.00000 126 -6.9449 2.00000 127 -6.9273 2.00000 128 -6.9104 2.00000 129 -6.7212 2.00000 130 -6.7210 2.00000 131 -6.6895 2.00000 132 -6.6568 2.00000 133 -6.5514 2.00000 134 -6.5411 2.00000 135 -6.5404 2.00000 136 -6.4840 2.00000 137 -6.4072 2.00000 138 -6.3599 2.00000 139 -6.3480 2.00000 140 -6.3364 2.00000 141 -6.2929 2.00000 142 -6.2104 2.00000 143 -6.1823 2.00000 144 -6.1809 2.00000 145 -6.0063 2.00000 146 -5.9860 2.00000 147 -5.8018 2.00000 148 -5.7816 2.00000 149 -5.4803 2.00000 150 -5.4796 2.00000 151 -5.3356 2.00000 152 -5.3240 2.00000 153 -5.2906 2.00000 154 -5.2531 2.00000 155 -4.9693 2.00000 156 -4.9687 2.00000 157 -4.8233 2.00000 158 -4.7829 2.00000 159 -4.6874 2.00000 160 -4.5841 2.00000 161 -4.5361 2.00000 162 -4.4951 2.00000 163 -4.4609 2.00000 164 -4.3832 2.00000 165 -4.2692 2.00000 166 -4.2259 2.00000 167 -4.1270 2.00000 168 -4.1264 2.00000 169 -3.8568 2.00000 170 -3.8288 2.00000 171 -3.6942 2.00000 172 -3.6143 2.00000 173 -3.5823 2.00000 174 -3.5339 2.00000 175 -3.5080 2.00000 176 -3.5003 2.00000 177 -3.4517 2.00000 178 -3.4302 2.00000 179 -3.4286 2.00000 180 -3.4023 2.00000 181 -3.3073 2.00000 182 -3.2446 2.00000 183 -3.2381 2.00000 184 -3.2168 2.00000 185 -3.2100 2.00000 186 -3.1934 2.00000 187 -3.1585 2.00000 188 -3.1560 2.00000 189 -3.1319 2.00000 190 -3.0940 2.00000 191 -3.0914 2.00000 192 -3.0635 2.00000 193 -3.0565 2.00000 194 -2.9434 2.00000 195 -2.9402 2.00000 196 -2.9334 2.00000 197 -2.8943 2.00000 198 -2.8582 2.00000 199 -2.8417 2.00000 200 -2.8276 2.00000 201 -2.7538 2.00000 202 -2.7497 2.00000 203 -2.6911 2.00000 204 -2.6876 2.00000 205 -2.6402 2.00000 206 -2.6319 2.00000 207 -2.5932 2.00000 208 -2.5814 2.00000 209 -2.4381 2.00000 210 -2.4071 2.00000 211 -2.3724 2.00000 212 -2.3511 2.00000 213 -2.3504 2.00000 214 -2.3422 2.00000 215 -2.2621 2.00000 216 -2.2494 2.00000 217 -2.1922 2.00000 218 -2.1575 2.00000 219 -2.0687 2.00000 220 -2.0560 2.00000 221 -1.9838 2.00000 222 -1.9618 2.00000 223 -1.8391 2.00000 224 -1.8312 2.00000 225 -1.8085 2.00000 226 -1.7943 2.00000 227 -1.7511 2.00000 228 -1.7086 2.00000 229 -1.6991 2.00000 230 -1.6706 2.00000 231 -1.6646 2.00000 232 -1.6599 2.00000 233 -1.6401 2.00000 234 -1.6019 2.00000 235 -1.5758 2.00000 236 -1.5674 2.00000 237 -1.4944 2.00000 238 -1.4838 2.00000 239 -1.4053 2.00000 240 -1.3624 2.00000 241 -1.3366 2.00000 242 -1.3265 2.00000 243 -1.2694 2.00000 244 -1.2524 2.00000 245 -1.2224 2.00000 246 -1.1563 2.00000 247 -1.1231 2.00000 248 -1.1117 2.00000 249 -1.0923 2.00000 250 -1.0919 2.00000 251 -1.0701 2.00000 252 -1.0611 2.00000 253 -1.0226 2.00000 254 -1.0135 2.00000 255 -1.0096 2.00000 256 -0.9849 2.00000 257 -0.9681 2.00000 258 -0.9490 2.00000 259 -0.9410 2.00000 260 -0.9201 2.00000 261 -0.9047 2.00000 262 -0.8955 2.00000 263 -0.8876 2.00000 264 -0.8727 2.00000 265 -0.8727 2.00000 266 -0.8469 2.00000 267 -0.8214 2.00000 268 -0.8078 2.00000 269 -0.8064 2.00000 270 -0.8013 2.00000 271 -0.7912 2.00000 272 -0.7892 2.00000 273 -0.7186 2.00000 274 -0.7087 2.00000 275 -0.6429 2.00000 276 -0.6016 2.00000 277 -0.5893 2.00000 278 -0.5381 2.00000 279 -0.4688 2.00000 280 -0.4583 2.00000 281 5.2440 0.00000 282 5.5031 0.00000 283 5.6530 0.00000 284 5.7266 0.00000 285 6.2619 0.00000 286 6.4024 0.00000 287 6.5046 0.00000 288 6.5316 0.00000 289 6.8044 0.00000 290 6.8443 0.00000 291 6.9984 0.00000 292 7.1170 0.00000 293 7.1283 0.00000 294 7.2077 0.00000 295 7.2469 0.00000 296 7.2701 0.00000 297 7.3068 0.00000 298 7.4155 0.00000 299 7.4554 0.00000 300 7.5214 0.00000 301 7.5345 0.00000 302 7.5769 0.00000 303 7.6292 0.00000 304 7.7473 0.00000 305 7.7609 0.00000 306 7.7964 0.00000 307 7.8288 0.00000 308 7.8741 0.00000 309 7.8963 0.00000 310 7.9474 0.00000 311 7.9580 0.00000 312 7.9892 0.00000 313 8.0060 0.00000 314 8.0543 0.00000 315 8.0791 0.00000 316 8.1167 0.00000 317 8.1174 0.00000 318 8.1738 0.00000 319 8.1747 0.00000 320 8.2267 0.00000 321 8.3023 0.00000 322 8.3458 0.00000 323 8.3509 0.00000 324 8.4198 0.00000 325 8.4389 0.00000 326 8.4782 0.00000 327 8.5055 0.00000 328 8.5238 0.00000 329 8.5780 0.00000 330 8.5958 0.00000 331 8.6427 0.00000 332 8.6641 0.00000 333 8.6844 0.00000 334 8.7304 0.00000 335 8.7571 0.00000 336 8.8066 0.00000 337 8.8068 0.00000 338 8.8351 0.00000 339 8.8637 0.00000 340 8.8638 0.00000 341 8.9384 0.00000 342 8.9492 0.00000 343 9.0226 0.00000 344 9.0279 0.00000 345 9.0679 0.00000 346 9.0761 0.00000 347 9.0944 0.00000 348 9.0958 0.00000 349 9.1509 0.00000 350 9.2242 0.00000 351 9.2354 0.00000 352 9.2534 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0269 2.00000 2 -28.0269 2.00000 3 -27.7810 2.00000 4 -27.7810 2.00000 5 -27.6086 2.00000 6 -27.6085 2.00000 7 -27.6017 2.00000 8 -27.6016 2.00000 9 -23.4061 2.00000 10 -23.3998 2.00000 11 -23.3444 2.00000 12 -23.3375 2.00000 13 -23.1863 2.00000 14 -23.1769 2.00000 15 -23.1227 2.00000 16 -23.1193 2.00000 17 -20.3598 2.00000 18 -20.3559 2.00000 19 -20.0777 2.00000 20 -20.0710 2.00000 21 -19.8606 2.00000 22 -19.8572 2.00000 23 -19.7781 2.00000 24 -19.7765 2.00000 25 -19.7648 2.00000 26 -19.7145 2.00000 27 -19.6895 2.00000 28 -19.6534 2.00000 29 -19.6438 2.00000 30 -19.6387 2.00000 31 -19.6231 2.00000 32 -19.6208 2.00000 33 -19.5953 2.00000 34 -19.5938 2.00000 35 -19.5375 2.00000 36 -19.4768 2.00000 37 -19.3587 2.00000 38 -19.3258 2.00000 39 -19.2214 2.00000 40 -19.2185 2.00000 41 -19.1829 2.00000 42 -19.1533 2.00000 43 -19.1365 2.00000 44 -19.1328 2.00000 45 -19.1233 2.00000 46 -19.1227 2.00000 47 -19.0995 2.00000 48 -19.0630 2.00000 49 -19.0540 2.00000 50 -19.0385 2.00000 51 -19.0106 2.00000 52 -18.9946 2.00000 53 -18.9892 2.00000 54 -18.9823 2.00000 55 -18.9495 2.00000 56 -18.9353 2.00000 57 -18.9352 2.00000 58 -18.9109 2.00000 59 -18.8597 2.00000 60 -18.8455 2.00000 61 -18.8049 2.00000 62 -18.7860 2.00000 63 -13.5668 2.00000 64 -13.5661 2.00000 65 -13.0662 2.00000 66 -13.0657 2.00000 67 -12.9457 2.00000 68 -12.9443 2.00000 69 -12.8143 2.00000 70 -12.8108 2.00000 71 -11.5472 2.00000 72 -11.5470 2.00000 73 -11.5280 2.00000 74 -11.5249 2.00000 75 -11.5062 2.00000 76 -11.5062 2.00000 77 -11.3174 2.00000 78 -11.3161 2.00000 79 -11.2842 2.00000 80 -11.2825 2.00000 81 -11.2725 2.00000 82 -11.2721 2.00000 83 -11.2056 2.00000 84 -11.1972 2.00000 85 -11.1590 2.00000 86 -11.1558 2.00000 87 -11.1253 2.00000 88 -11.1218 2.00000 89 -11.1098 2.00000 90 -11.1079 2.00000 91 -11.1061 2.00000 92 -11.1022 2.00000 93 -11.0901 2.00000 94 -11.0885 2.00000 95 -9.3979 2.00000 96 -9.2555 2.00000 97 -9.1786 2.00000 98 -9.1577 2.00000 99 -9.0557 2.00000 100 -9.0040 2.00000 101 -8.9691 2.00000 102 -8.8107 2.00000 103 -8.1638 2.00000 104 -8.1525 2.00000 105 -7.9893 2.00000 106 -7.9845 2.00000 107 -7.7858 2.00000 108 -7.7377 2.00000 109 -7.7269 2.00000 110 -7.7130 2.00000 111 -7.6397 2.00000 112 -7.5964 2.00000 113 -7.5487 2.00000 114 -7.5122 2.00000 115 -7.5117 2.00000 116 -7.5013 2.00000 117 -7.4435 2.00000 118 -7.4150 2.00000 119 -7.3619 2.00000 120 -7.3223 2.00000 121 -7.2958 2.00000 122 -7.2461 2.00000 123 -7.2180 2.00000 124 -7.1949 2.00000 125 -7.0600 2.00000 126 -6.9441 2.00000 127 -6.8946 2.00000 128 -6.8928 2.00000 129 -6.7457 2.00000 130 -6.7441 2.00000 131 -6.7199 2.00000 132 -6.5953 2.00000 133 -6.5952 2.00000 134 -6.5759 2.00000 135 -6.5094 2.00000 136 -6.4745 2.00000 137 -6.4085 2.00000 138 -6.3483 2.00000 139 -6.3374 2.00000 140 -6.3295 2.00000 141 -6.2937 2.00000 142 -6.2239 2.00000 143 -6.2110 2.00000 144 -6.1516 2.00000 145 -6.0251 2.00000 146 -5.9622 2.00000 147 -5.8014 2.00000 148 -5.7889 2.00000 149 -5.4778 2.00000 150 -5.4506 2.00000 151 -5.3651 2.00000 152 -5.3363 2.00000 153 -5.2801 2.00000 154 -5.2434 2.00000 155 -4.9983 2.00000 156 -4.9506 2.00000 157 -4.8421 2.00000 158 -4.7379 2.00000 159 -4.7250 2.00000 160 -4.5413 2.00000 161 -4.5289 2.00000 162 -4.5180 2.00000 163 -4.4737 2.00000 164 -4.4006 2.00000 165 -4.2460 2.00000 166 -4.2432 2.00000 167 -4.1350 2.00000 168 -4.1219 2.00000 169 -3.8520 2.00000 170 -3.8259 2.00000 171 -3.6980 2.00000 172 -3.6410 2.00000 173 -3.5570 2.00000 174 -3.5174 2.00000 175 -3.5056 2.00000 176 -3.4943 2.00000 177 -3.4558 2.00000 178 -3.4478 2.00000 179 -3.4284 2.00000 180 -3.4066 2.00000 181 -3.2677 2.00000 182 -3.2575 2.00000 183 -3.2564 2.00000 184 -3.2279 2.00000 185 -3.2233 2.00000 186 -3.1638 2.00000 187 -3.1387 2.00000 188 -3.1236 2.00000 189 -3.1228 2.00000 190 -3.1055 2.00000 191 -3.0839 2.00000 192 -3.0728 2.00000 193 -3.0450 2.00000 194 -3.0086 2.00000 195 -2.9832 2.00000 196 -2.9183 2.00000 197 -2.8948 2.00000 198 -2.8607 2.00000 199 -2.8250 2.00000 200 -2.8138 2.00000 201 -2.7432 2.00000 202 -2.7118 2.00000 203 -2.7084 2.00000 204 -2.6746 2.00000 205 -2.6661 2.00000 206 -2.6065 2.00000 207 -2.5809 2.00000 208 -2.5736 2.00000 209 -2.4912 2.00000 210 -2.4122 2.00000 211 -2.3717 2.00000 212 -2.3698 2.00000 213 -2.3361 2.00000 214 -2.3202 2.00000 215 -2.2633 2.00000 216 -2.2451 2.00000 217 -2.2012 2.00000 218 -2.1546 2.00000 219 -2.0709 2.00000 220 -2.0593 2.00000 221 -1.9895 2.00000 222 -1.9670 2.00000 223 -1.8584 2.00000 224 -1.8307 2.00000 225 -1.8181 2.00000 226 -1.7897 2.00000 227 -1.7536 2.00000 228 -1.7155 2.00000 229 -1.7008 2.00000 230 -1.6667 2.00000 231 -1.6596 2.00000 232 -1.6406 2.00000 233 -1.6360 2.00000 234 -1.5976 2.00000 235 -1.5746 2.00000 236 -1.5463 2.00000 237 -1.4932 2.00000 238 -1.4853 2.00000 239 -1.4166 2.00000 240 -1.3543 2.00000 241 -1.3520 2.00000 242 -1.3263 2.00000 243 -1.3020 2.00000 244 -1.2891 2.00000 245 -1.1955 2.00000 246 -1.1542 2.00000 247 -1.1299 2.00000 248 -1.1129 2.00000 249 -1.0952 2.00000 250 -1.0707 2.00000 251 -1.0562 2.00000 252 -1.0479 2.00000 253 -1.0170 2.00000 254 -1.0039 2.00000 255 -0.9998 2.00000 256 -0.9851 2.00000 257 -0.9577 2.00000 258 -0.9440 2.00000 259 -0.9262 2.00000 260 -0.9246 2.00000 261 -0.9190 2.00000 262 -0.9097 2.00000 263 -0.9071 2.00000 264 -0.8736 2.00000 265 -0.8555 2.00000 266 -0.8439 2.00000 267 -0.8392 2.00000 268 -0.8307 2.00000 269 -0.8049 2.00000 270 -0.7935 2.00000 271 -0.7904 2.00000 272 -0.7749 2.00000 273 -0.7205 2.00000 274 -0.7100 2.00000 275 -0.6560 2.00000 276 -0.6158 2.00000 277 -0.5816 2.00000 278 -0.5352 2.00000 279 -0.4622 2.00000 280 -0.4547 2.00000 281 5.3300 0.00000 282 5.5295 0.00000 283 5.7520 0.00000 284 5.8581 0.00000 285 5.8714 0.00000 286 6.1580 0.00000 287 6.4792 0.00000 288 6.6534 0.00000 289 6.7059 0.00000 290 6.8321 0.00000 291 7.1118 0.00000 292 7.1216 0.00000 293 7.2209 0.00000 294 7.2617 0.00000 295 7.2651 0.00000 296 7.2684 0.00000 297 7.3503 0.00000 298 7.4395 0.00000 299 7.4412 0.00000 300 7.5067 0.00000 301 7.5716 0.00000 302 7.6805 0.00000 303 7.7398 0.00000 304 7.7580 0.00000 305 7.7630 0.00000 306 7.7656 0.00000 307 7.8004 0.00000 308 7.8511 0.00000 309 7.8665 0.00000 310 7.9750 0.00000 311 7.9861 0.00000 312 8.0303 0.00000 313 8.0500 0.00000 314 8.0678 0.00000 315 8.0783 0.00000 316 8.1098 0.00000 317 8.1504 0.00000 318 8.1955 0.00000 319 8.1982 0.00000 320 8.2316 0.00000 321 8.2334 0.00000 322 8.2521 0.00000 323 8.2648 0.00000 324 8.2748 0.00000 325 8.4330 0.00000 326 8.4581 0.00000 327 8.4739 0.00000 328 8.6031 0.00000 329 8.6088 0.00000 330 8.6166 0.00000 331 8.6592 0.00000 332 8.6638 0.00000 333 8.6680 0.00000 334 8.7100 0.00000 335 8.7206 0.00000 336 8.7263 0.00000 337 8.7627 0.00000 338 8.7708 0.00000 339 8.8163 0.00000 340 8.8586 0.00000 341 8.9365 0.00000 342 8.9829 0.00000 343 9.0118 0.00000 344 9.0705 0.00000 345 9.0943 0.00000 346 9.1287 0.00000 347 9.1502 0.00000 348 9.1757 0.00000 349 9.2026 0.00000 350 9.2063 0.00000 351 9.2172 0.00000 352 9.2782 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.142 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 0.142 -2.155 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.736 0.000 -0.000 -16.490 0.000 -0.000 -0.001 -0.001 0.000 -16.739 0.001 0.000 -16.493 0.001 -0.002 -0.003 -0.000 0.001 -16.738 -0.000 0.001 -16.492 -0.000 -0.000 -16.490 0.000 -0.000 -16.240 0.000 -0.000 -0.001 -0.001 0.000 -16.493 0.001 0.000 -16.243 0.001 -0.002 -0.003 -0.000 0.001 -16.492 -0.000 0.001 -16.242 -0.000 -0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.013 -0.043 0.000 0.013 0.043 0.000 0.000 0.001 -0.001 0.001 -0.007 0.220 0.000 0.070 0.056 0.000 -0.061 -0.032 0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 3.378 0.000 0.000 -1.347 0.000 0.000 0.041 0.008 0.000 0.000 0.000 -0.013 0.070 0.000 3.253 0.012 0.000 -1.257 -0.002 0.000 0.000 0.032 -0.010 -0.008 -0.043 0.056 0.000 0.012 3.256 0.000 -0.002 -1.250 0.000 0.000 -0.025 -0.014 -0.000 0.000 0.000 -1.347 0.000 0.000 1.326 0.000 0.000 -0.031 -0.007 0.000 0.000 0.000 0.013 -0.061 0.000 -1.257 -0.002 0.000 1.271 -0.008 0.000 0.000 -0.026 0.013 0.007 0.043 -0.032 0.000 -0.002 -1.250 0.000 -0.008 1.253 0.000 0.000 0.019 0.013 0.004 0.000 0.000 0.041 0.000 0.000 -0.031 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.032 -0.025 0.000 -0.026 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.010 -0.014 0.000 0.013 0.013 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.008 -0.000 0.000 0.007 0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2967597 Edisp (eV): -12.37244 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1149.71606 1149.71606 1149.71606 Ewald -5207.17209 -8025.93739 -7724.96234 -0.00000 0.00000 394.15342 Hartree 5873.15756 3987.45396 4221.53860 0.00000 0.00003 342.93192 E(xc) -2508.65322 -2514.01664 -2512.70986 0.00016 0.00002 0.78131 Local -8904.05753 -4407.95575 -4863.34128 0.00168 -0.00004 -750.73781 n-local -687.17456 -695.92950 -695.25773 -0.01326 -0.00061 -2.39316 augment 155.30735 167.96146 161.83213 0.00042 0.00023 1.83206 Kinetic 10142.46595 10350.66962 10276.40346 0.06302 0.00497 13.00478 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.16436 -13.76722 -13.79027 -0.00000 0.00000 0.43273 ------------------------------------------------------------------------------------- Total 0.42518 -1.80540 -0.57123 0.00000 0.00000 0.00524 in kB 0.45357 -1.92597 -0.60937 0.00000 0.00000 0.00559 external pressure = -0.69 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1501.88 direct lattice vectors reciprocal lattice vectors 19.544953653 0.000000000 -0.125471758 0.051194087 -0.061492296 0.004670910 9.772476826 8.131099876 -0.062735879 0.000000000 0.122984592 0.000000000 -0.862753491 0.000000000 9.455947632 0.000679299 0.000000000 0.105815525 length of vectors 19.545356391 12.712986443 9.495224547 0.080149576 0.122984592 0.105817706 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.241E-05 0.608E+02 0.131E+03 0.103E-10 -.612E+02 0.101E+01 -.136E-19 0.378E+00 -.564E-02 -.330E-07 0.387E-02 0.132E+03 -.241E-05 -.608E+02 -.131E+03 -.116E-10 0.612E+02 -.101E+01 0.136E-19 -.378E+00 0.564E-02 0.330E-07 -.387E-02 -.140E+03 -.249E-05 0.756E+02 0.139E+03 -.209E-10 -.755E+02 0.805E+00 0.000E+00 -.103E+00 -.467E-02 0.373E-06 -.455E-02 0.140E+03 0.249E-05 -.756E+02 -.139E+03 0.210E-10 0.755E+02 -.805E+00 0.000E+00 0.103E+00 0.467E-02 -.373E-06 0.455E-02 -.291E+02 -.773E+02 -.704E+02 0.285E+02 0.766E+02 0.707E+02 0.531E+00 0.668E+00 -.262E+00 0.581E-03 -.728E-03 -.786E-02 0.291E+02 -.773E+02 0.704E+02 -.285E+02 0.766E+02 -.707E+02 -.531E+00 0.668E+00 0.262E+00 -.581E-03 -.728E-03 0.786E-02 0.291E+02 0.773E+02 0.704E+02 -.285E+02 -.766E+02 -.707E+02 -.531E+00 -.668E+00 0.262E+00 -.581E-03 0.728E-03 0.786E-02 -.291E+02 0.773E+02 -.704E+02 0.285E+02 -.766E+02 0.707E+02 0.531E+00 -.668E+00 -.262E+00 0.581E-03 0.728E-03 -.786E-02 -.343E-12 -.456E-14 -.264E-11 0.496E-11 0.126E-12 -.275E-11 -.775E-25 0.000E+00 0.207E-24 0.548E-12 -.195E-12 -.472E-12 0.228E-13 0.549E-13 0.581E-14 -.459E-13 0.745E-14 -.182E-13 -.969E-26 0.000E+00 0.000E+00 -.254E-12 -.487E-12 0.932E-12 -.291E-13 -.380E-13 -.188E-13 -.338E-12 0.473E-12 -.174E-13 -.347E-24 0.000E+00 0.000E+00 -.753E-12 0.386E-13 -.184E-11 -.569E-12 -.297E-12 0.206E-11 -.332E-12 -.458E-12 0.365E-13 0.517E-24 0.000E+00 0.000E+00 -.597E-12 0.344E-12 -.110E-12 0.167E+01 0.181E+01 0.213E+00 -.172E+01 -.159E+01 -.502E+00 0.150E-01 -.271E+00 0.241E+00 -.281E-03 0.155E-04 0.162E-02 -.167E+01 0.181E+01 -.213E+00 0.172E+01 -.159E+01 0.502E+00 -.150E-01 -.271E+00 -.241E+00 0.281E-03 0.155E-04 -.162E-02 -.167E+01 -.181E+01 -.213E+00 0.172E+01 0.159E+01 0.502E+00 -.150E-01 0.271E+00 -.241E+00 0.281E-03 -.155E-04 -.162E-02 0.167E+01 -.181E+01 0.213E+00 -.172E+01 0.159E+01 -.502E+00 0.150E-01 0.271E+00 0.241E+00 -.281E-03 -.155E-04 0.162E-02 -.460E+02 0.162E+01 -.280E+01 0.452E+02 -.328E+01 0.247E+01 0.920E+00 0.174E+01 0.270E+00 -.932E-03 0.731E-03 -.633E-03 0.460E+02 0.162E+01 0.280E+01 -.452E+02 -.328E+01 -.247E+01 -.920E+00 0.174E+01 -.270E+00 0.932E-03 0.731E-03 0.633E-03 0.460E+02 -.162E+01 0.280E+01 -.452E+02 0.328E+01 -.247E+01 -.920E+00 -.174E+01 -.270E+00 0.932E-03 -.731E-03 0.633E-03 -.460E+02 -.162E+01 -.280E+01 0.452E+02 0.328E+01 0.247E+01 0.920E+00 -.174E+01 0.270E+00 -.932E-03 -.731E-03 -.633E-03 0.503E+02 -.114E+01 0.386E+01 -.528E+02 0.274E+01 -.313E+01 0.234E+01 -.169E+01 -.637E+00 0.247E-02 -.219E-02 0.781E-03 -.503E+02 -.114E+01 -.386E+01 0.528E+02 0.274E+01 0.313E+01 -.234E+01 -.169E+01 0.637E+00 -.247E-02 -.219E-02 -.781E-03 -.503E+02 0.114E+01 -.386E+01 0.528E+02 -.274E+01 0.313E+01 -.234E+01 0.169E+01 0.637E+00 -.247E-02 0.219E-02 -.781E-03 0.503E+02 0.114E+01 0.386E+01 -.528E+02 -.274E+01 -.313E+01 0.234E+01 0.169E+01 -.637E+00 0.247E-02 0.219E-02 0.781E-03 -.171E+01 -.329E-05 -.516E+02 0.141E+01 -.114E-10 0.518E+02 0.302E+00 0.271E-19 -.193E+00 0.199E-02 0.289E-06 0.694E-03 0.171E+01 0.329E-05 0.516E+02 -.141E+01 0.116E-10 -.518E+02 -.302E+00 -.271E-19 0.193E+00 -.199E-02 -.289E-06 -.694E-03 0.899E+01 -.209E-05 0.570E+02 -.905E+01 -.161E-10 -.575E+02 0.403E-01 0.000E+00 0.441E+00 0.211E-02 0.231E-06 -.708E-02 -.899E+01 0.209E-05 -.570E+02 0.905E+01 0.167E-10 0.575E+02 -.403E-01 0.000E+00 -.441E+00 -.211E-02 -.231E-06 0.708E-02 0.194E+02 -.799E+02 0.322E+02 -.195E+02 0.800E+02 -.327E+02 0.181E+00 -.128E+00 0.371E+00 0.734E-02 -.192E-02 0.224E-02 -.194E+02 -.799E+02 -.322E+02 0.195E+02 0.800E+02 0.327E+02 -.181E+00 -.128E+00 -.371E+00 -.734E-02 -.192E-02 -.224E-02 -.194E+02 0.799E+02 -.322E+02 0.195E+02 -.800E+02 0.327E+02 -.181E+00 0.128E+00 -.371E+00 -.734E-02 0.192E-02 -.224E-02 0.194E+02 0.799E+02 0.322E+02 -.195E+02 -.800E+02 -.327E+02 0.181E+00 0.128E+00 0.371E+00 0.734E-02 0.192E-02 0.224E-02 0.217E+02 -.202E+03 0.114E+03 -.321E+02 0.236E+03 -.137E+03 0.103E+02 -.340E+02 0.230E+02 0.190E-02 -.569E-03 0.159E-02 -.217E+02 -.202E+03 -.114E+03 0.321E+02 0.236E+03 0.137E+03 -.103E+02 -.340E+02 -.230E+02 -.189E-02 -.569E-03 -.159E-02 -.217E+02 0.202E+03 -.114E+03 0.321E+02 -.236E+03 0.137E+03 -.103E+02 0.340E+02 -.230E+02 -.190E-02 0.569E-03 -.159E-02 0.217E+02 0.202E+03 0.114E+03 -.321E+02 -.236E+03 -.137E+03 0.103E+02 0.340E+02 0.230E+02 0.189E-02 0.569E-03 0.159E-02 0.151E+02 0.213E+03 0.115E+03 -.234E+02 -.248E+03 -.139E+03 0.822E+01 0.357E+02 0.239E+02 -.400E-03 -.810E-02 0.620E-02 -.151E+02 0.213E+03 -.115E+03 0.234E+02 -.248E+03 0.139E+03 -.822E+01 0.357E+02 -.239E+02 0.400E-03 -.810E-02 -.620E-02 -.151E+02 -.213E+03 -.115E+03 0.234E+02 0.248E+03 0.139E+03 -.822E+01 -.357E+02 -.239E+02 0.400E-03 0.810E-02 -.620E-02 0.151E+02 -.213E+03 0.115E+03 -.234E+02 0.248E+03 -.139E+03 0.822E+01 -.357E+02 0.239E+02 -.400E-03 0.810E-02 0.620E-02 0.363E+02 0.265E+02 -.223E+03 -.490E+02 -.302E+02 0.263E+03 0.127E+02 0.369E+01 -.403E+02 -.357E-02 -.514E-02 -.648E-02 -.363E+02 0.265E+02 0.223E+03 0.490E+02 -.302E+02 -.263E+03 -.127E+02 0.369E+01 0.403E+02 0.357E-02 -.514E-02 0.648E-02 -.363E+02 -.265E+02 0.223E+03 0.490E+02 0.302E+02 -.263E+03 -.127E+02 -.369E+01 0.403E+02 0.357E-02 0.514E-02 0.648E-02 0.363E+02 -.265E+02 -.223E+03 -.490E+02 0.302E+02 0.263E+03 0.127E+02 -.369E+01 -.403E+02 -.357E-02 0.514E-02 -.648E-02 -.894E+01 -.203E+03 0.943E+02 0.108E+01 0.239E+03 -.110E+03 0.786E+01 -.352E+02 0.160E+02 -.590E-02 -.151E-02 -.170E-02 0.894E+01 -.203E+03 -.943E+02 -.108E+01 0.239E+03 0.110E+03 -.786E+01 -.352E+02 -.160E+02 0.590E-02 -.151E-02 0.170E-02 0.894E+01 0.203E+03 -.943E+02 -.108E+01 -.239E+03 0.110E+03 -.786E+01 0.352E+02 -.160E+02 0.590E-02 0.151E-02 0.170E-02 -.894E+01 0.203E+03 0.943E+02 0.108E+01 -.239E+03 -.110E+03 0.786E+01 0.352E+02 0.160E+02 -.590E-02 0.151E-02 -.170E-02 0.118E+02 0.197E+03 0.917E+02 -.211E+02 -.230E+03 -.106E+03 0.944E+01 0.329E+02 0.148E+02 0.958E-03 0.293E-02 -.456E-03 -.118E+02 0.197E+03 -.917E+02 0.211E+02 -.230E+03 0.106E+03 -.944E+01 0.329E+02 -.148E+02 -.957E-03 0.293E-02 0.456E-03 -.118E+02 -.197E+03 -.917E+02 0.211E+02 0.230E+03 0.106E+03 -.944E+01 -.329E+02 -.148E+02 -.958E-03 -.293E-02 0.456E-03 0.118E+02 -.197E+03 0.917E+02 -.211E+02 0.230E+03 -.106E+03 0.944E+01 -.329E+02 0.148E+02 0.957E-03 -.293E-02 -.456E-03 0.231E+02 -.327E+02 -.205E+03 -.348E+02 0.379E+02 0.242E+03 0.117E+02 -.518E+01 -.377E+02 0.709E-02 -.151E-02 0.105E-02 -.231E+02 -.327E+02 0.205E+03 0.348E+02 0.379E+02 -.242E+03 -.117E+02 -.518E+01 0.377E+02 -.709E-02 -.151E-02 -.105E-02 -.231E+02 0.327E+02 0.205E+03 0.348E+02 -.379E+02 -.242E+03 -.117E+02 0.518E+01 0.377E+02 -.709E-02 0.151E-02 -.105E-02 0.231E+02 0.327E+02 -.205E+03 -.348E+02 -.379E+02 0.242E+03 0.117E+02 0.518E+01 -.377E+02 0.709E-02 0.151E-02 0.105E-02 -.243E+03 -.506E+02 -.598E+01 0.283E+03 0.574E+02 0.982E+01 -.404E+02 -.683E+01 -.383E+01 -.230E-03 -.308E-02 -.211E-02 0.243E+03 -.506E+02 0.598E+01 -.283E+03 0.574E+02 -.982E+01 0.404E+02 -.683E+01 0.383E+01 0.230E-03 -.308E-02 0.210E-02 0.243E+03 0.506E+02 0.598E+01 -.283E+03 -.574E+02 -.982E+01 0.404E+02 0.683E+01 0.383E+01 0.230E-03 0.308E-02 0.211E-02 -.243E+03 0.506E+02 -.598E+01 0.283E+03 -.574E+02 0.982E+01 -.404E+02 0.683E+01 -.383E+01 -.230E-03 0.308E-02 -.210E-02 -.273E+03 0.178E+02 0.885E+01 0.320E+03 -.193E+02 -.870E+01 -.468E+02 0.145E+01 -.141E+00 -.369E-02 0.390E-02 -.239E-02 0.273E+03 0.178E+02 -.885E+01 -.320E+03 -.193E+02 0.870E+01 0.468E+02 0.145E+01 0.141E+00 0.369E-02 0.390E-02 0.239E-02 0.273E+03 -.178E+02 -.885E+01 -.320E+03 0.193E+02 0.870E+01 0.468E+02 -.145E+01 0.141E+00 0.369E-02 -.390E-02 0.239E-02 -.273E+03 -.178E+02 0.885E+01 0.320E+03 0.193E+02 -.870E+01 -.468E+02 -.145E+01 -.141E+00 -.369E-02 -.390E-02 -.239E-02 0.225E+01 -.487E-05 -.975E+02 -.252E+02 -.375E-12 0.687E+02 0.230E+02 -.271E-19 0.288E+02 0.182E-01 0.158E-06 -.996E-02 -.225E+01 0.487E-05 0.975E+02 0.252E+02 0.366E-12 -.687E+02 -.230E+02 0.271E-19 -.288E+02 -.182E-01 -.158E-06 0.996E-02 0.828E+01 0.825E-05 -.101E+03 -.123E+02 0.117E-10 0.680E+02 0.416E+01 -.271E-19 0.334E+02 0.958E-02 0.308E-07 -.162E-01 -.828E+01 -.825E-05 0.101E+03 0.123E+02 -.829E-11 -.680E+02 -.416E+01 0.271E-19 -.334E+02 -.958E-02 -.308E-07 0.162E-01 0.229E+02 0.569E+02 -.652E+01 -.268E+02 -.223E+02 -.144E+01 0.393E+01 -.345E+02 0.797E+01 -.267E-02 -.314E-02 -.238E-02 -.229E+02 0.569E+02 0.652E+01 0.268E+02 -.223E+02 0.144E+01 -.393E+01 -.345E+02 -.797E+01 0.267E-02 -.314E-02 0.238E-02 -.229E+02 -.569E+02 0.652E+01 0.268E+02 0.223E+02 0.144E+01 -.393E+01 0.345E+02 -.797E+01 0.267E-02 0.314E-02 0.238E-02 0.229E+02 -.569E+02 -.652E+01 -.268E+02 0.223E+02 -.144E+01 0.393E+01 0.345E+02 0.797E+01 -.267E-02 0.314E-02 -.238E-02 0.489E+01 -.947E+02 0.153E+03 -.331E+02 0.811E+02 -.180E+03 0.283E+02 0.136E+02 0.270E+02 0.127E-02 -.593E-03 0.127E-01 -.489E+01 -.947E+02 -.153E+03 0.331E+02 0.811E+02 0.180E+03 -.283E+02 0.136E+02 -.270E+02 -.127E-02 -.593E-03 -.127E-01 -.489E+01 0.947E+02 -.153E+03 0.331E+02 -.811E+02 0.180E+03 -.283E+02 -.136E+02 -.270E+02 -.127E-02 0.593E-03 -.127E-01 0.489E+01 0.947E+02 0.153E+03 -.331E+02 -.811E+02 -.180E+03 0.283E+02 -.136E+02 0.270E+02 0.127E-02 0.593E-03 0.127E-01 -.142E+02 0.592E+02 0.127E+03 -.530E+01 -.303E+02 -.145E+03 0.195E+02 -.289E+02 0.176E+02 0.928E-02 0.466E-02 -.641E-02 0.142E+02 0.592E+02 -.127E+03 0.530E+01 -.303E+02 0.145E+03 -.195E+02 -.289E+02 -.176E+02 -.928E-02 0.466E-02 0.641E-02 0.142E+02 -.592E+02 -.127E+03 0.530E+01 0.303E+02 0.145E+03 -.195E+02 0.289E+02 -.176E+02 -.928E-02 -.466E-02 0.641E-02 -.142E+02 -.592E+02 0.127E+03 -.530E+01 0.303E+02 -.145E+03 0.195E+02 0.289E+02 0.176E+02 0.928E-02 -.466E-02 -.641E-02 -.163E+02 0.313E+02 -.328E+02 0.353E+02 -.824E+01 0.468E+02 -.190E+02 -.232E+02 -.141E+02 0.756E-03 0.162E-02 0.543E-02 0.163E+02 0.313E+02 0.328E+02 -.353E+02 -.824E+01 -.468E+02 0.190E+02 -.232E+02 0.141E+02 -.757E-03 0.162E-02 -.543E-02 0.163E+02 -.313E+02 0.328E+02 -.353E+02 0.824E+01 -.468E+02 0.190E+02 0.232E+02 0.141E+02 -.756E-03 -.162E-02 -.543E-02 -.163E+02 -.313E+02 -.328E+02 0.353E+02 0.824E+01 0.468E+02 -.190E+02 0.232E+02 -.141E+02 0.757E-03 -.162E-02 0.543E-02 0.296E+02 -.520E-05 -.580E+02 -.580E+02 0.737E-11 0.363E+02 0.285E+02 0.000E+00 0.217E+02 0.498E-02 -.707E-07 -.417E-02 -.296E+02 0.520E-05 0.580E+02 0.580E+02 -.752E-11 -.363E+02 -.285E+02 0.000E+00 -.217E+02 -.498E-02 0.707E-07 0.417E-02 -.725E+02 -.553E-05 -.155E+02 0.801E+02 -.969E-12 0.150E+02 -.764E+01 0.000E+00 0.481E+00 -.381E-03 0.507E-07 -.496E-04 0.725E+02 0.553E-05 0.155E+02 -.801E+02 0.119E-11 -.150E+02 0.764E+01 0.000E+00 -.481E+00 0.381E-03 -.507E-07 0.496E-04 0.958E+01 -.223E-07 -.951E+02 -.110E+02 -.165E-12 0.103E+03 0.144E+01 -.339E-20 -.798E+01 0.361E-03 0.301E-07 0.109E-02 -.958E+01 0.223E-07 0.951E+02 0.110E+02 0.305E-12 -.103E+03 -.144E+01 0.339E-20 0.798E+01 -.361E-03 -.301E-07 -.109E-02 -.504E+02 0.411E-05 -.363E+02 0.567E+02 0.176E-11 0.388E+02 -.645E+01 0.000E+00 -.250E+01 -.830E-04 0.390E-07 -.185E-02 0.504E+02 -.411E-05 0.363E+02 -.567E+02 -.153E-11 -.388E+02 0.645E+01 0.000E+00 0.250E+01 0.830E-04 -.390E-07 0.185E-02 0.490E+02 0.783E-06 -.889E+02 -.540E+02 0.189E-11 0.957E+02 0.499E+01 -.847E-21 -.677E+01 -.540E-03 0.103E-09 -.789E-03 -.490E+02 -.783E-06 0.889E+02 0.540E+02 -.145E-11 -.957E+02 -.499E+01 0.847E-21 0.677E+01 0.540E-03 -.103E-09 0.789E-03 -.378E+02 0.317E+02 -.467E+02 0.425E+02 -.342E+02 0.518E+02 -.463E+01 0.234E+01 -.497E+01 -.598E-03 0.102E-03 -.121E-02 0.378E+02 0.317E+02 0.467E+02 -.425E+02 -.342E+02 -.518E+02 0.463E+01 0.234E+01 0.497E+01 0.598E-03 0.102E-03 0.121E-02 0.378E+02 -.317E+02 0.467E+02 -.425E+02 0.342E+02 -.518E+02 0.463E+01 -.234E+01 0.497E+01 0.598E-03 -.102E-03 0.121E-02 -.378E+02 -.317E+02 -.467E+02 0.425E+02 0.342E+02 0.518E+02 -.463E+01 -.234E+01 -.497E+01 -.598E-03 -.102E-03 -.121E-02 0.446E+02 0.669E+02 0.206E+02 -.493E+02 -.732E+02 -.228E+02 0.464E+01 0.617E+01 0.219E+01 0.233E-03 0.632E-03 -.209E-03 -.446E+02 0.669E+02 -.206E+02 0.493E+02 -.732E+02 0.228E+02 -.464E+01 0.617E+01 -.219E+01 -.233E-03 0.632E-03 0.209E-03 -.446E+02 -.669E+02 -.206E+02 0.493E+02 0.732E+02 0.228E+02 -.464E+01 -.617E+01 -.219E+01 -.233E-03 -.632E-03 0.209E-03 0.446E+02 -.669E+02 0.206E+02 -.493E+02 0.732E+02 -.228E+02 0.464E+01 -.617E+01 0.219E+01 0.233E-03 -.632E-03 -.209E-03 -.691E+02 -.222E+02 0.304E+02 0.765E+02 0.225E+02 -.322E+02 -.742E+01 -.315E+00 0.171E+01 -.467E-03 -.443E-03 0.121E-02 0.691E+02 -.222E+02 -.304E+02 -.765E+02 0.225E+02 0.322E+02 0.742E+01 -.315E+00 -.171E+01 0.467E-03 -.443E-03 -.121E-02 0.691E+02 0.222E+02 -.304E+02 -.765E+02 -.225E+02 0.322E+02 0.742E+01 0.315E+00 -.171E+01 0.467E-03 0.443E-03 -.121E-02 -.691E+02 0.222E+02 0.304E+02 0.765E+02 -.225E+02 -.322E+02 -.742E+01 0.315E+00 0.171E+01 -.467E-03 0.443E-03 0.121E-02 0.281E+00 -.478E+02 -.290E+02 -.129E+01 0.523E+02 0.359E+02 0.102E+01 -.435E+01 -.682E+01 0.385E-03 -.100E-02 0.118E-02 -.281E+00 -.478E+02 0.290E+02 0.129E+01 0.523E+02 -.359E+02 -.102E+01 -.435E+01 0.682E+01 -.385E-03 -.100E-02 -.118E-02 -.281E+00 0.478E+02 0.290E+02 0.129E+01 -.523E+02 -.359E+02 -.102E+01 0.435E+01 0.682E+01 -.385E-03 0.100E-02 -.118E-02 0.281E+00 0.478E+02 -.290E+02 -.129E+01 -.523E+02 0.359E+02 0.102E+01 0.435E+01 -.682E+01 0.385E-03 0.100E-02 0.118E-02 -.671E+02 0.400E+02 0.377E+02 0.740E+02 -.432E+02 -.405E+02 -.697E+01 0.318E+01 0.270E+01 0.362E-04 0.639E-03 -.414E-03 0.671E+02 0.400E+02 -.377E+02 -.740E+02 -.432E+02 0.405E+02 0.697E+01 0.318E+01 -.270E+01 -.362E-04 0.639E-03 0.414E-03 0.671E+02 -.400E+02 -.377E+02 -.740E+02 0.432E+02 0.405E+02 0.697E+01 -.318E+01 -.270E+01 -.362E-04 -.639E-03 0.414E-03 -.671E+02 -.400E+02 0.377E+02 0.740E+02 0.432E+02 -.405E+02 -.697E+01 -.318E+01 0.270E+01 0.362E-04 -.639E-03 -.414E-03 0.149E+02 0.504E+02 -.261E+02 -.177E+02 -.552E+02 0.317E+02 0.276E+01 0.495E+01 -.576E+01 0.608E-03 0.494E-03 -.356E-03 -.149E+02 0.504E+02 0.261E+02 0.177E+02 -.552E+02 -.317E+02 -.276E+01 0.495E+01 0.576E+01 -.608E-03 0.494E-03 0.357E-03 -.149E+02 -.504E+02 0.261E+02 0.177E+02 0.552E+02 -.317E+02 -.276E+01 -.495E+01 0.576E+01 -.608E-03 -.494E-03 0.356E-03 0.149E+02 -.504E+02 -.261E+02 -.177E+02 0.552E+02 0.317E+02 0.276E+01 -.495E+01 -.576E+01 0.608E-03 -.494E-03 -.357E-03 -.637E+01 0.801E+02 -.225E+01 0.747E+01 -.878E+02 0.158E+01 -.109E+01 0.768E+01 0.684E+00 0.820E-04 0.313E-03 0.674E-03 0.637E+01 0.801E+02 0.225E+01 -.747E+01 -.878E+02 -.158E+01 0.109E+01 0.768E+01 -.684E+00 -.821E-04 0.313E-03 -.674E-03 0.637E+01 -.801E+02 0.225E+01 -.747E+01 0.878E+02 -.158E+01 0.109E+01 -.768E+01 -.684E+00 -.820E-04 -.313E-03 -.674E-03 -.637E+01 -.801E+02 -.225E+01 0.747E+01 0.878E+02 0.158E+01 -.109E+01 -.768E+01 0.684E+00 0.821E-04 -.313E-03 0.674E-03 0.432E+02 -.797E+01 0.196E+02 -.498E+02 0.952E+01 -.235E+02 0.656E+01 -.150E+01 0.389E+01 -.121E-03 0.122E-03 0.737E-03 -.432E+02 -.797E+01 -.196E+02 0.498E+02 0.952E+01 0.235E+02 -.656E+01 -.150E+01 -.389E+01 0.121E-03 0.122E-03 -.737E-03 -.432E+02 0.797E+01 -.196E+02 0.498E+02 -.952E+01 0.235E+02 -.656E+01 0.150E+01 -.389E+01 0.121E-03 -.122E-03 -.737E-03 0.432E+02 0.797E+01 0.196E+02 -.498E+02 -.952E+01 -.235E+02 0.656E+01 0.150E+01 0.389E+01 -.121E-03 -.122E-03 0.737E-03 -.583E+02 -.366E-05 0.168E+02 0.653E+02 0.138E-11 -.194E+02 -.697E+01 0.000E+00 0.263E+01 0.647E-03 0.295E-07 -.819E-03 0.583E+02 0.366E-05 -.168E+02 -.653E+02 -.135E-11 0.194E+02 0.697E+01 0.000E+00 -.263E+01 -.647E-03 -.295E-07 0.819E-03 0.963E+01 0.701E-06 -.806E+02 -.980E+01 0.110E-11 0.887E+02 0.101E+00 0.169E-20 -.811E+01 0.565E-03 -.224E-07 0.713E-04 -.963E+01 -.701E-06 0.806E+02 0.980E+01 -.110E-11 -.887E+02 -.101E+00 -.169E-20 0.811E+01 -.565E-03 0.224E-07 -.713E-04 ----------------------------------------------------------------------------------------------- 0.570E-11 -.514E-10 -.151E-09 -.135E-12 0.362E-12 -.199E-12 0.888E-15 -.888E-14 -.355E-14 -.678E-11 -.415E-12 0.707E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25526 0.00000 3.91902 -0.047182 0.000000 -0.007586 5.42694 0.00000 5.41145 0.047182 0.000000 0.007586 2.94810 0.00000 8.75412 -0.023550 0.000000 -0.020566 15.73410 0.00000 0.57635 0.023550 0.000000 0.020566 22.61973 5.03422 7.84702 -0.001342 -0.013832 -0.010521 15.60743 5.03422 1.35798 0.001342 -0.013832 0.010521 5.83495 3.09688 1.42072 0.001342 0.013832 0.010521 12.84725 3.09688 7.90976 -0.001342 0.013832 -0.010521 9.34110 0.00000 4.66524 0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.45486 4.06555 4.69661 0.000000 0.000000 -0.000000 14.22734 4.06555 4.63387 0.000000 0.000000 -0.000000 19.33564 4.05382 2.23867 -0.034581 -0.080284 -0.050872 18.89151 4.05382 6.96633 0.034581 -0.080284 0.050872 9.11904 4.07728 7.02907 0.034581 0.080284 0.050872 9.56316 4.07728 2.30141 -0.034581 0.080284 -0.050872 21.00584 5.39040 4.76324 0.008663 0.090025 -0.068827 17.22131 5.39040 4.44176 -0.008663 0.090025 0.068827 7.44883 2.74070 4.50450 -0.008663 -0.090025 0.068827 11.23337 2.74070 4.82598 0.008663 -0.090025 -0.068827 16.75281 2.74046 9.19614 -0.091006 -0.107692 0.092834 21.47435 2.74046 0.00886 0.091006 -0.107692 -0.092834 11.70187 5.39064 0.07160 0.091006 0.107692 -0.092834 6.98033 5.39064 9.25888 -0.091006 0.107692 0.092834 3.86667 0.00000 2.51861 -0.004071 0.000000 0.020686 14.81553 0.00000 6.81187 0.004071 0.000000 -0.020686 2.11481 0.00000 5.69034 -0.018768 0.000000 -0.043740 16.56739 0.00000 3.64014 0.018768 0.000000 0.043740 22.95970 6.34105 1.17879 -0.028380 0.005095 -0.003405 15.26746 6.34105 8.02622 0.028380 0.005095 0.003405 5.49498 1.79005 8.08895 0.028380 -0.005095 0.003405 13.18722 1.79005 1.24152 -0.028380 -0.005095 -0.003405 20.15105 3.79802 8.54083 -0.101425 0.036088 0.040648 18.07611 3.79802 0.66417 0.101425 0.036088 -0.040648 8.30363 4.33308 0.72691 0.101425 -0.036088 -0.040648 10.37857 4.33308 8.60357 -0.101425 -0.036088 0.040648 20.60719 4.31751 3.83822 -0.075120 0.033612 0.008116 17.61996 4.31751 5.36678 0.075120 0.033612 -0.008116 7.84749 3.81359 5.42952 0.075120 -0.033612 -0.008116 10.83471 3.81359 3.90096 -0.075120 -0.033612 0.008116 20.44513 5.14449 6.11176 -0.043622 0.005829 -0.027842 17.78203 5.14449 3.09324 0.043622 0.005829 0.027842 8.00955 2.98661 3.15598 0.043622 -0.005829 0.027842 10.67265 2.98661 6.17450 -0.043622 -0.005829 -0.027842 20.56166 6.72582 4.25364 -0.060282 -0.035809 -0.061169 17.66549 6.72582 4.95137 0.060282 -0.035809 0.061169 7.89301 1.40528 5.01410 0.060282 0.035809 0.061169 10.78919 1.40528 4.31637 -0.060282 0.035809 -0.061169 20.08278 1.40529 9.01012 0.083765 0.066099 0.022802 18.14438 1.40529 0.19488 -0.083765 0.066099 -0.022802 8.37190 6.72581 0.25762 -0.083765 -0.066099 -0.022802 10.31030 6.72581 9.07286 0.083765 -0.066099 0.022802 20.96143 3.02608 1.38548 -0.045175 -0.022657 0.019613 17.26572 3.02608 7.81952 0.045175 -0.022657 -0.019613 7.49325 5.10502 7.88226 0.045175 0.022657 -0.019613 11.18895 5.10502 1.44822 -0.045175 0.022657 0.019613 22.49238 5.46244 4.86128 0.096807 -0.019872 0.009804 15.73477 5.46244 4.34373 -0.096807 -0.019872 -0.009804 5.96230 2.66866 4.40646 -0.096807 0.019872 -0.009804 12.71990 2.66866 4.92401 0.096807 0.019872 0.009804 3.40143 2.68835 0.13697 -0.079482 -0.058967 0.021527 15.28077 2.68835 9.19350 0.079482 -0.058967 -0.021527 25.05325 5.44275 9.13077 0.079482 0.058967 -0.021527 13.17391 5.44275 0.07424 -0.079482 0.058967 0.021527 0.74663 0.00000 2.21777 0.031310 0.000000 0.065657 17.93557 0.00000 7.11271 -0.031310 0.000000 -0.065657 9.73672 0.00000 6.70102 0.136815 0.000000 -0.050771 8.94548 0.00000 2.62946 -0.136815 0.000000 0.050771 3.53863 2.84595 6.12420 0.011846 0.123257 -0.028141 15.14357 2.84595 3.20628 -0.011846 0.123257 0.028141 24.91604 5.28515 3.14354 -0.011846 -0.123257 0.028141 13.31111 5.28515 6.06146 0.011846 -0.123257 -0.028141 19.94316 5.87393 1.47073 0.131459 -0.040703 0.031923 18.28399 5.87393 7.73427 -0.131459 -0.040703 -0.031923 8.51152 2.25717 7.79701 -0.131459 0.040703 -0.031923 10.17068 2.25717 1.53347 0.131459 0.040703 0.031923 19.36277 2.18796 6.21289 0.041034 -0.055123 0.035298 18.86438 2.18796 2.99211 -0.041034 -0.055123 -0.035298 9.09191 5.94314 3.05485 -0.041034 0.055123 -0.035298 9.59029 5.94314 6.27563 0.041034 0.055123 0.035298 3.54562 3.00224 3.21840 -0.082004 -0.055454 -0.112657 15.13658 3.00224 6.11207 0.082004 -0.055454 0.112657 24.90906 5.12886 6.04934 0.082004 0.055454 0.112657 13.31809 5.12886 3.15567 -0.082004 0.055454 -0.112657 12.02476 0.00000 7.89125 0.062195 0.000000 0.060109 6.65744 0.00000 1.43922 -0.062195 0.000000 -0.060109 1.73974 0.00000 2.17072 -0.052421 0.000000 -0.062155 16.94246 0.00000 7.15976 0.052421 0.000000 0.062155 0.57819 0.00000 3.18759 0.052534 0.000000 -0.224246 18.10401 0.00000 6.14289 -0.052534 0.000000 0.224246 10.67235 0.00000 7.08531 -0.104293 0.000000 -0.035635 8.00985 0.00000 2.24516 0.104293 0.000000 0.035635 9.16196 0.00000 7.48565 0.032972 0.000000 0.040200 9.52024 0.00000 1.84482 -0.032972 0.000000 -0.040200 4.17766 2.49566 6.81191 0.092601 -0.041566 0.109556 14.50454 2.49566 2.51857 -0.092601 -0.041566 -0.109556 24.27702 5.63544 2.45583 -0.092601 0.041566 -0.109556 13.95014 5.63544 6.74917 0.092601 0.041566 0.109556 2.98302 2.07874 5.86655 -0.062707 -0.121607 -0.073738 15.69919 2.07874 3.46392 0.062707 -0.121607 0.073738 25.47166 6.05236 3.40119 0.062707 0.121607 0.073738 12.75549 6.05236 5.80382 -0.062707 0.121607 -0.073738 20.91596 5.92328 1.27362 -0.006719 -0.039011 -0.061372 17.31119 5.92328 7.93139 0.006719 -0.039011 0.061372 7.53872 2.20782 7.99412 0.006719 0.039011 0.061372 11.14348 2.20782 1.33635 -0.006719 0.039011 -0.061372 19.84411 6.39933 2.29300 0.017848 0.038394 0.060118 18.38305 6.39933 6.91201 -0.017848 0.038394 -0.060118 8.61057 1.73177 6.97474 -0.017848 -0.038394 -0.060118 10.07163 1.73177 2.35573 0.017848 -0.038394 0.060118 20.20740 1.79665 5.90622 0.000067 0.049508 -0.067366 18.01976 1.79665 3.29878 -0.000067 0.049508 0.067366 8.24728 6.33445 3.36152 -0.000067 -0.049508 0.067366 10.43492 6.33445 5.96896 0.000067 -0.049508 -0.067366 19.04737 1.57273 6.91237 -0.015063 0.099887 -0.098981 19.17979 1.57273 2.29264 0.015063 0.099887 0.098981 9.40731 6.55837 2.35537 0.015063 -0.099887 0.098981 9.27489 6.55837 6.97510 -0.015063 -0.099887 -0.098981 3.67677 2.02754 3.12530 0.033012 0.024372 0.026516 15.00543 2.02754 6.20518 -0.033012 0.024372 -0.026516 24.77790 6.10356 6.14244 -0.033012 -0.024372 -0.026516 13.44925 6.10356 3.06256 0.033012 -0.024372 0.026516 22.25275 3.17805 2.59201 0.016290 0.071191 0.017073 15.97441 3.17805 6.61300 -0.016290 0.071191 -0.017073 6.20193 4.95305 6.67573 -0.016290 -0.071191 -0.017073 12.48027 4.95305 2.65474 0.016290 -0.071191 0.017073 12.96396 0.00000 7.56691 -0.007923 0.000000 -0.011863 5.71824 0.00000 1.76356 0.007923 0.000000 0.011863 12.03883 0.00000 8.87302 -0.059238 0.000000 0.000713 6.64337 0.00000 0.45746 0.059238 0.000000 -0.000713 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3803094288 eV energy without entropy= -688.3803094288 energy(sigma->0) = -688.38030943 d Force = 0.5759194E-02[ 0.705E-03, 0.108E-01] d Energy = 0.7134842E-02-0.138E-02 d Force =-0.1236402E+01[-0.122E+01,-0.125E+01] d Ewald =-0.2458013E+01 0.122E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4394445E-02 (-0.7710187E+00) number of electron 559.9999961 magnetization augmentation part 35.1579450 magnetization free energy = -0.676012257927E+03 energy without entropy= -0.676012257927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1440754E-01 (-0.1765167E-01) number of electron 559.9999961 magnetization augmentation part 35.1532740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9861 0.9861 free energy = -0.676026665465E+03 energy without entropy= -0.676026665465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1451642E-02 (-0.3886588E-03) number of electron 559.9999961 magnetization augmentation part 35.1528843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4937 1.0587 1.9286 free energy = -0.676025213822E+03 energy without entropy= -0.676025213822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2794286E-03 (-0.2551848E-03) number of electron 559.9999961 magnetization augmentation part 35.1539487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4409 2.2926 1.0150 1.0150 free energy = -0.676024934394E+03 energy without entropy= -0.676024934394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.8159652E-05 (-0.4173201E-04) number of electron 559.9999961 magnetization augmentation part 35.1537333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 2.4744 0.8326 1.0914 1.0914 free energy = -0.676024942553E+03 energy without entropy= -0.676024942553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2410510E-05 (-0.7605806E-05) number of electron 559.9999961 magnetization augmentation part 35.1537333 magnetization free energy = -0.676024944964E+03 energy without entropy= -0.676024944964E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3144 2 -35.3144 3 -35.0473 4 -35.0473 5 -34.8733 6 -34.8733 7 -34.8733 8 -34.8733 9 -39.0172 10 -39.6314 11 -38.8509 12 -38.8509 13 -38.7924 14 -38.7924 15 -38.7924 16 -38.7924 17 -94.9499 18 -94.9499 19 -94.9499 20 -94.9499 21 -94.7558 22 -94.7559 23 -94.7558 24 -94.7559 25 -93.8931 26 -93.8931 27 -93.5299 28 -93.5299 29 -93.1923 30 -93.1923 31 -93.1923 32 -93.1923 33 -74.2991 34 -74.2991 35 -74.2991 36 -74.2991 37 -74.4246 38 -74.4246 39 -74.4246 40 -74.4246 41 -74.4758 42 -74.4758 43 -74.4758 44 -74.4758 45 -74.5947 46 -74.5947 47 -74.5947 48 -74.5947 49 -74.4853 50 -74.4853 51 -74.4853 52 -74.4853 53 -74.4191 54 -74.4191 55 -74.4191 56 -74.4191 57 -74.5242 58 -74.5242 59 -74.5242 60 -74.5242 61 -74.0887 62 -74.0887 63 -74.0887 64 -74.0887 65 -75.6429 66 -75.6429 67 -75.1036 68 -75.1036 69 -75.1177 70 -75.1177 71 -75.1177 72 -75.1177 73 -74.7107 74 -74.7107 75 -74.7107 76 -74.7107 77 -75.0203 78 -75.0203 79 -75.0203 80 -75.0203 81 -74.9407 82 -74.9407 83 -74.9407 84 -74.9407 85 -75.1000 86 -75.1000 87 -38.8619 88 -38.8619 89 -39.3849 90 -39.3849 91 -38.0105 92 -38.0105 93 -39.2113 94 -39.2113 95 -38.2411 96 -38.2411 97 -38.2411 98 -38.2411 99 -38.7676 100 -38.7676 101 -38.7676 102 -38.7676 103 -38.0004 104 -38.0004 105 -38.0004 106 -38.0004 107 -38.5106 108 -38.5106 109 -38.5106 110 -38.5106 111 -38.6809 112 -38.6810 113 -38.6809 114 -38.6810 115 -38.6988 116 -38.6989 117 -38.6988 118 -38.6989 119 -38.5199 120 -38.5199 121 -38.5199 122 -38.5199 123 -38.1621 124 -38.1620 125 -38.1621 126 -38.1620 127 -38.5541 128 -38.5541 129 -38.7296 130 -38.7296 E-fermi : -0.2011 XC(G=0): -8.6173 alpha+bet : -7.8438 Fermi energy: -0.2010791779 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0370 2.00000 2 -28.0370 2.00000 3 -27.7856 2.00000 4 -27.7855 2.00000 5 -27.6097 2.00000 6 -27.6096 2.00000 7 -27.6028 2.00000 8 -27.6027 2.00000 9 -23.4023 2.00000 10 -23.3924 2.00000 11 -23.3358 2.00000 12 -23.3327 2.00000 13 -23.1923 2.00000 14 -23.1853 2.00000 15 -23.1326 2.00000 16 -23.1268 2.00000 17 -20.3705 2.00000 18 -20.3604 2.00000 19 -20.0762 2.00000 20 -20.0597 2.00000 21 -19.8460 2.00000 22 -19.8422 2.00000 23 -19.7829 2.00000 24 -19.7632 2.00000 25 -19.7615 2.00000 26 -19.7480 2.00000 27 -19.6876 2.00000 28 -19.6816 2.00000 29 -19.6424 2.00000 30 -19.6283 2.00000 31 -19.6262 2.00000 32 -19.6241 2.00000 33 -19.5955 2.00000 34 -19.5881 2.00000 35 -19.5038 2.00000 36 -19.4852 2.00000 37 -19.3417 2.00000 38 -19.3405 2.00000 39 -19.2346 2.00000 40 -19.2098 2.00000 41 -19.1738 2.00000 42 -19.1655 2.00000 43 -19.1289 2.00000 44 -19.1277 2.00000 45 -19.1252 2.00000 46 -19.1207 2.00000 47 -19.0886 2.00000 48 -19.0694 2.00000 49 -19.0597 2.00000 50 -19.0451 2.00000 51 -19.0063 2.00000 52 -18.9989 2.00000 53 -18.9813 2.00000 54 -18.9651 2.00000 55 -18.9318 2.00000 56 -18.9060 2.00000 57 -18.9050 2.00000 58 -18.9048 2.00000 59 -18.8907 2.00000 60 -18.8741 2.00000 61 -18.8349 2.00000 62 -18.8191 2.00000 63 -13.5631 2.00000 64 -13.5619 2.00000 65 -13.0784 2.00000 66 -13.0781 2.00000 67 -12.9454 2.00000 68 -12.9430 2.00000 69 -12.8129 2.00000 70 -12.8116 2.00000 71 -11.5566 2.00000 72 -11.5565 2.00000 73 -11.5367 2.00000 74 -11.5345 2.00000 75 -11.5117 2.00000 76 -11.5117 2.00000 77 -11.3245 2.00000 78 -11.3232 2.00000 79 -11.2882 2.00000 80 -11.2846 2.00000 81 -11.2776 2.00000 82 -11.2761 2.00000 83 -11.2046 2.00000 84 -11.1982 2.00000 85 -11.1609 2.00000 86 -11.1556 2.00000 87 -11.1256 2.00000 88 -11.1236 2.00000 89 -11.1093 2.00000 90 -11.1075 2.00000 91 -11.1073 2.00000 92 -11.1036 2.00000 93 -11.0911 2.00000 94 -11.0908 2.00000 95 -9.4991 2.00000 96 -9.3135 2.00000 97 -9.2645 2.00000 98 -9.1693 2.00000 99 -9.0791 2.00000 100 -8.8698 2.00000 101 -8.8468 2.00000 102 -8.7194 2.00000 103 -8.1782 2.00000 104 -8.1527 2.00000 105 -7.9973 2.00000 106 -7.9709 2.00000 107 -7.7792 2.00000 108 -7.7301 2.00000 109 -7.7197 2.00000 110 -7.7151 2.00000 111 -7.6083 2.00000 112 -7.5985 2.00000 113 -7.5553 2.00000 114 -7.5288 2.00000 115 -7.5249 2.00000 116 -7.4822 2.00000 117 -7.4679 2.00000 118 -7.4222 2.00000 119 -7.3574 2.00000 120 -7.3498 2.00000 121 -7.2940 2.00000 122 -7.2849 2.00000 123 -7.1980 2.00000 124 -7.0810 2.00000 125 -7.0285 2.00000 126 -7.0047 2.00000 127 -6.9811 2.00000 128 -6.9232 2.00000 129 -6.8340 2.00000 130 -6.7496 2.00000 131 -6.6301 2.00000 132 -6.6242 2.00000 133 -6.6152 2.00000 134 -6.5918 2.00000 135 -6.5715 2.00000 136 -6.4971 2.00000 137 -6.4556 2.00000 138 -6.3705 2.00000 139 -6.3282 2.00000 140 -6.2604 2.00000 141 -6.2543 2.00000 142 -6.2170 2.00000 143 -6.1410 2.00000 144 -6.1302 2.00000 145 -6.0071 2.00000 146 -5.9893 2.00000 147 -5.8172 2.00000 148 -5.7731 2.00000 149 -5.4934 2.00000 150 -5.4728 2.00000 151 -5.3335 2.00000 152 -5.3319 2.00000 153 -5.3270 2.00000 154 -5.2468 2.00000 155 -4.9801 2.00000 156 -4.9013 2.00000 157 -4.8880 2.00000 158 -4.7232 2.00000 159 -4.6606 2.00000 160 -4.6141 2.00000 161 -4.6097 2.00000 162 -4.4715 2.00000 163 -4.4606 2.00000 164 -4.3477 2.00000 165 -4.2782 2.00000 166 -4.2660 2.00000 167 -4.1117 2.00000 168 -4.0807 2.00000 169 -3.8785 2.00000 170 -3.7289 2.00000 171 -3.6541 2.00000 172 -3.6505 2.00000 173 -3.5442 2.00000 174 -3.5276 2.00000 175 -3.5099 2.00000 176 -3.5049 2.00000 177 -3.4798 2.00000 178 -3.4293 2.00000 179 -3.4237 2.00000 180 -3.4209 2.00000 181 -3.3828 2.00000 182 -3.3246 2.00000 183 -3.2884 2.00000 184 -3.2784 2.00000 185 -3.2656 2.00000 186 -3.2471 2.00000 187 -3.1976 2.00000 188 -3.1405 2.00000 189 -3.1386 2.00000 190 -3.0897 2.00000 191 -3.0308 2.00000 192 -3.0270 2.00000 193 -3.0256 2.00000 194 -2.9996 2.00000 195 -2.9698 2.00000 196 -2.9115 2.00000 197 -2.8792 2.00000 198 -2.8673 2.00000 199 -2.8368 2.00000 200 -2.7970 2.00000 201 -2.7905 2.00000 202 -2.7000 2.00000 203 -2.6355 2.00000 204 -2.6261 2.00000 205 -2.6118 2.00000 206 -2.5816 2.00000 207 -2.5794 2.00000 208 -2.5144 2.00000 209 -2.4726 2.00000 210 -2.4234 2.00000 211 -2.3990 2.00000 212 -2.3383 2.00000 213 -2.3203 2.00000 214 -2.3046 2.00000 215 -2.2685 2.00000 216 -2.2644 2.00000 217 -2.2096 2.00000 218 -2.1817 2.00000 219 -2.0526 2.00000 220 -2.0492 2.00000 221 -2.0266 2.00000 222 -1.9700 2.00000 223 -1.8613 2.00000 224 -1.8374 2.00000 225 -1.8105 2.00000 226 -1.7926 2.00000 227 -1.7773 2.00000 228 -1.7488 2.00000 229 -1.6999 2.00000 230 -1.6973 2.00000 231 -1.6629 2.00000 232 -1.6376 2.00000 233 -1.6070 2.00000 234 -1.5948 2.00000 235 -1.5761 2.00000 236 -1.5131 2.00000 237 -1.4961 2.00000 238 -1.4273 2.00000 239 -1.4030 2.00000 240 -1.3738 2.00000 241 -1.3663 2.00000 242 -1.3395 2.00000 243 -1.2584 2.00000 244 -1.2580 2.00000 245 -1.2147 2.00000 246 -1.1630 2.00000 247 -1.1610 2.00000 248 -1.1373 2.00000 249 -1.1049 2.00000 250 -1.0981 2.00000 251 -1.0589 2.00000 252 -1.0296 2.00000 253 -1.0181 2.00000 254 -1.0177 2.00000 255 -0.9940 2.00000 256 -0.9660 2.00000 257 -0.9611 2.00000 258 -0.9586 2.00000 259 -0.9577 2.00000 260 -0.9157 2.00000 261 -0.9142 2.00000 262 -0.9097 2.00000 263 -0.9067 2.00000 264 -0.8603 2.00000 265 -0.8545 2.00000 266 -0.8529 2.00000 267 -0.8160 2.00000 268 -0.8080 2.00000 269 -0.7888 2.00000 270 -0.7807 2.00000 271 -0.7550 2.00000 272 -0.7389 2.00000 273 -0.7096 2.00000 274 -0.7017 2.00000 275 -0.6195 2.00000 276 -0.5938 2.00000 277 -0.5887 2.00000 278 -0.5875 2.00000 279 -0.4675 2.00000 280 -0.4486 2.00000 281 4.5492 0.00000 282 5.5803 0.00000 283 5.8128 0.00000 284 6.2224 0.00000 285 6.3729 0.00000 286 6.5084 0.00000 287 6.5120 0.00000 288 6.6414 0.00000 289 6.6681 0.00000 290 6.7275 0.00000 291 7.0022 0.00000 292 7.0035 0.00000 293 7.0498 0.00000 294 7.1301 0.00000 295 7.2270 0.00000 296 7.2703 0.00000 297 7.3548 0.00000 298 7.4041 0.00000 299 7.4594 0.00000 300 7.5444 0.00000 301 7.6483 0.00000 302 7.6797 0.00000 303 7.6959 0.00000 304 7.7310 0.00000 305 7.7509 0.00000 306 7.8108 0.00000 307 7.8517 0.00000 308 7.8888 0.00000 309 7.9043 0.00000 310 7.9477 0.00000 311 7.9835 0.00000 312 8.0225 0.00000 313 8.0437 0.00000 314 8.0452 0.00000 315 8.1563 0.00000 316 8.1675 0.00000 317 8.1763 0.00000 318 8.1803 0.00000 319 8.1897 0.00000 320 8.2072 0.00000 321 8.2260 0.00000 322 8.2328 0.00000 323 8.3488 0.00000 324 8.3673 0.00000 325 8.4105 0.00000 326 8.4219 0.00000 327 8.4699 0.00000 328 8.4746 0.00000 329 8.4807 0.00000 330 8.6022 0.00000 331 8.6853 0.00000 332 8.6890 0.00000 333 8.6914 0.00000 334 8.7117 0.00000 335 8.7373 0.00000 336 8.7864 0.00000 337 8.7909 0.00000 338 8.7972 0.00000 339 8.8106 0.00000 340 8.8523 0.00000 341 8.8825 0.00000 342 8.9280 0.00000 343 8.9333 0.00000 344 9.0254 0.00000 345 9.0377 0.00000 346 9.0493 0.00000 347 9.0546 0.00000 348 9.0653 0.00000 349 9.0940 0.00000 350 9.1267 0.00000 351 9.1514 0.00000 352 9.1949 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0370 2.00000 2 -28.0370 2.00000 3 -27.7856 2.00000 4 -27.7856 2.00000 5 -27.6097 2.00000 6 -27.6097 2.00000 7 -27.6027 2.00000 8 -27.6027 2.00000 9 -23.4015 2.00000 10 -23.3933 2.00000 11 -23.3367 2.00000 12 -23.3318 2.00000 13 -23.1929 2.00000 14 -23.1848 2.00000 15 -23.1319 2.00000 16 -23.1274 2.00000 17 -20.3705 2.00000 18 -20.3604 2.00000 19 -20.0762 2.00000 20 -20.0598 2.00000 21 -19.8446 2.00000 22 -19.8441 2.00000 23 -19.7789 2.00000 24 -19.7701 2.00000 25 -19.7535 2.00000 26 -19.7533 2.00000 27 -19.6845 2.00000 28 -19.6794 2.00000 29 -19.6413 2.00000 30 -19.6363 2.00000 31 -19.6288 2.00000 32 -19.6259 2.00000 33 -19.5894 2.00000 34 -19.5879 2.00000 35 -19.5024 2.00000 36 -19.4857 2.00000 37 -19.3418 2.00000 38 -19.3397 2.00000 39 -19.2334 2.00000 40 -19.2153 2.00000 41 -19.1784 2.00000 42 -19.1591 2.00000 43 -19.1293 2.00000 44 -19.1259 2.00000 45 -19.1227 2.00000 46 -19.1219 2.00000 47 -19.0912 2.00000 48 -19.0692 2.00000 49 -19.0609 2.00000 50 -19.0385 2.00000 51 -19.0103 2.00000 52 -18.9989 2.00000 53 -18.9821 2.00000 54 -18.9649 2.00000 55 -18.9316 2.00000 56 -18.9071 2.00000 57 -18.9043 2.00000 58 -18.9040 2.00000 59 -18.8899 2.00000 60 -18.8747 2.00000 61 -18.8356 2.00000 62 -18.8188 2.00000 63 -13.5625 2.00000 64 -13.5624 2.00000 65 -13.0787 2.00000 66 -13.0778 2.00000 67 -12.9446 2.00000 68 -12.9438 2.00000 69 -12.8126 2.00000 70 -12.8118 2.00000 71 -11.5569 2.00000 72 -11.5564 2.00000 73 -11.5360 2.00000 74 -11.5351 2.00000 75 -11.5117 2.00000 76 -11.5116 2.00000 77 -11.3239 2.00000 78 -11.3238 2.00000 79 -11.2874 2.00000 80 -11.2866 2.00000 81 -11.2769 2.00000 82 -11.2763 2.00000 83 -11.2016 2.00000 84 -11.2014 2.00000 85 -11.1581 2.00000 86 -11.1579 2.00000 87 -11.1247 2.00000 88 -11.1246 2.00000 89 -11.1093 2.00000 90 -11.1087 2.00000 91 -11.1052 2.00000 92 -11.1049 2.00000 93 -11.0911 2.00000 94 -11.0910 2.00000 95 -9.4674 2.00000 96 -9.3907 2.00000 97 -9.2321 2.00000 98 -9.1467 2.00000 99 -9.0464 2.00000 100 -8.9392 2.00000 101 -8.8117 2.00000 102 -8.7322 2.00000 103 -8.1782 2.00000 104 -8.1540 2.00000 105 -7.9955 2.00000 106 -7.9688 2.00000 107 -7.7717 2.00000 108 -7.7377 2.00000 109 -7.7187 2.00000 110 -7.7174 2.00000 111 -7.6035 2.00000 112 -7.5966 2.00000 113 -7.5480 2.00000 114 -7.5439 2.00000 115 -7.4961 2.00000 116 -7.4879 2.00000 117 -7.4425 2.00000 118 -7.4371 2.00000 119 -7.3723 2.00000 120 -7.3479 2.00000 121 -7.2892 2.00000 122 -7.2337 2.00000 123 -7.2180 2.00000 124 -7.1245 2.00000 125 -7.0779 2.00000 126 -7.0229 2.00000 127 -6.9999 2.00000 128 -6.9282 2.00000 129 -6.7259 2.00000 130 -6.7099 2.00000 131 -6.7038 2.00000 132 -6.6547 2.00000 133 -6.5892 2.00000 134 -6.5727 2.00000 135 -6.5277 2.00000 136 -6.4869 2.00000 137 -6.4820 2.00000 138 -6.4232 2.00000 139 -6.3127 2.00000 140 -6.2727 2.00000 141 -6.2321 2.00000 142 -6.2305 2.00000 143 -6.1340 2.00000 144 -6.1327 2.00000 145 -6.0121 2.00000 146 -5.9812 2.00000 147 -5.8096 2.00000 148 -5.7825 2.00000 149 -5.4810 2.00000 150 -5.4730 2.00000 151 -5.3452 2.00000 152 -5.3354 2.00000 153 -5.3295 2.00000 154 -5.2483 2.00000 155 -4.9368 2.00000 156 -4.9296 2.00000 157 -4.8383 2.00000 158 -4.7863 2.00000 159 -4.6762 2.00000 160 -4.6020 2.00000 161 -4.5650 2.00000 162 -4.4899 2.00000 163 -4.4674 2.00000 164 -4.3571 2.00000 165 -4.2769 2.00000 166 -4.2705 2.00000 167 -4.1162 2.00000 168 -4.0751 2.00000 169 -3.8880 2.00000 170 -3.7328 2.00000 171 -3.6398 2.00000 172 -3.6398 2.00000 173 -3.5631 2.00000 174 -3.5313 2.00000 175 -3.5150 2.00000 176 -3.5142 2.00000 177 -3.4543 2.00000 178 -3.4502 2.00000 179 -3.4414 2.00000 180 -3.4409 2.00000 181 -3.3548 2.00000 182 -3.3460 2.00000 183 -3.2889 2.00000 184 -3.2581 2.00000 185 -3.2267 2.00000 186 -3.2120 2.00000 187 -3.1865 2.00000 188 -3.1639 2.00000 189 -3.1311 2.00000 190 -3.1211 2.00000 191 -3.0423 2.00000 192 -3.0389 2.00000 193 -3.0199 2.00000 194 -2.9637 2.00000 195 -2.9598 2.00000 196 -2.9329 2.00000 197 -2.9058 2.00000 198 -2.9022 2.00000 199 -2.8402 2.00000 200 -2.7996 2.00000 201 -2.7220 2.00000 202 -2.7072 2.00000 203 -2.6299 2.00000 204 -2.6265 2.00000 205 -2.6087 2.00000 206 -2.6035 2.00000 207 -2.5386 2.00000 208 -2.5215 2.00000 209 -2.4719 2.00000 210 -2.4325 2.00000 211 -2.3723 2.00000 212 -2.3688 2.00000 213 -2.3035 2.00000 214 -2.2875 2.00000 215 -2.2762 2.00000 216 -2.2598 2.00000 217 -2.2163 2.00000 218 -2.2079 2.00000 219 -2.0613 2.00000 220 -2.0392 2.00000 221 -2.0235 2.00000 222 -1.9980 2.00000 223 -1.8556 2.00000 224 -1.8208 2.00000 225 -1.8089 2.00000 226 -1.7753 2.00000 227 -1.7691 2.00000 228 -1.7319 2.00000 229 -1.7144 2.00000 230 -1.7003 2.00000 231 -1.6652 2.00000 232 -1.6580 2.00000 233 -1.6162 2.00000 234 -1.5655 2.00000 235 -1.5576 2.00000 236 -1.5437 2.00000 237 -1.5084 2.00000 238 -1.4314 2.00000 239 -1.4057 2.00000 240 -1.3787 2.00000 241 -1.3406 2.00000 242 -1.3395 2.00000 243 -1.2762 2.00000 244 -1.2694 2.00000 245 -1.2332 2.00000 246 -1.1634 2.00000 247 -1.1422 2.00000 248 -1.1187 2.00000 249 -1.0928 2.00000 250 -1.0851 2.00000 251 -1.0777 2.00000 252 -1.0512 2.00000 253 -1.0292 2.00000 254 -1.0166 2.00000 255 -1.0019 2.00000 256 -0.9769 2.00000 257 -0.9560 2.00000 258 -0.9417 2.00000 259 -0.9326 2.00000 260 -0.9197 2.00000 261 -0.9175 2.00000 262 -0.9055 2.00000 263 -0.8853 2.00000 264 -0.8780 2.00000 265 -0.8382 2.00000 266 -0.8356 2.00000 267 -0.8320 2.00000 268 -0.8069 2.00000 269 -0.7925 2.00000 270 -0.7917 2.00000 271 -0.7514 2.00000 272 -0.7445 2.00000 273 -0.7247 2.00000 274 -0.7066 2.00000 275 -0.6444 2.00000 276 -0.5991 2.00000 277 -0.5880 2.00000 278 -0.5464 2.00000 279 -0.4728 2.00000 280 -0.4584 2.00000 281 4.8713 0.00000 282 5.0636 0.00000 283 5.9366 0.00000 284 6.1032 0.00000 285 6.3685 0.00000 286 6.4440 0.00000 287 6.5197 0.00000 288 6.6320 0.00000 289 6.7313 0.00000 290 6.8906 0.00000 291 6.9744 0.00000 292 7.0821 0.00000 293 7.1909 0.00000 294 7.1974 0.00000 295 7.2616 0.00000 296 7.3176 0.00000 297 7.3454 0.00000 298 7.4426 0.00000 299 7.4763 0.00000 300 7.5214 0.00000 301 7.5652 0.00000 302 7.6180 0.00000 303 7.6763 0.00000 304 7.6821 0.00000 305 7.7244 0.00000 306 7.7741 0.00000 307 7.8476 0.00000 308 7.8903 0.00000 309 7.9139 0.00000 310 7.9307 0.00000 311 7.9666 0.00000 312 8.0035 0.00000 313 8.0480 0.00000 314 8.0704 0.00000 315 8.0773 0.00000 316 8.1351 0.00000 317 8.1361 0.00000 318 8.1849 0.00000 319 8.1967 0.00000 320 8.2251 0.00000 321 8.2646 0.00000 322 8.2663 0.00000 323 8.3951 0.00000 324 8.3957 0.00000 325 8.4303 0.00000 326 8.4466 0.00000 327 8.4540 0.00000 328 8.4731 0.00000 329 8.5265 0.00000 330 8.5274 0.00000 331 8.5581 0.00000 332 8.6216 0.00000 333 8.6907 0.00000 334 8.7108 0.00000 335 8.7292 0.00000 336 8.7552 0.00000 337 8.7731 0.00000 338 8.8029 0.00000 339 8.8479 0.00000 340 8.8743 0.00000 341 8.9046 0.00000 342 8.9094 0.00000 343 8.9548 0.00000 344 8.9870 0.00000 345 9.0211 0.00000 346 9.0695 0.00000 347 9.0791 0.00000 348 9.1348 0.00000 349 9.1450 0.00000 350 9.1530 0.00000 351 9.1657 0.00000 352 9.1768 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0370 2.00000 2 -28.0370 2.00000 3 -27.7856 2.00000 4 -27.7856 2.00000 5 -27.6097 2.00000 6 -27.6096 2.00000 7 -27.6028 2.00000 8 -27.6027 2.00000 9 -23.4006 2.00000 10 -23.3942 2.00000 11 -23.3377 2.00000 12 -23.3308 2.00000 13 -23.1935 2.00000 14 -23.1842 2.00000 15 -23.1314 2.00000 16 -23.1280 2.00000 17 -20.3705 2.00000 18 -20.3605 2.00000 19 -20.0761 2.00000 20 -20.0596 2.00000 21 -19.8447 2.00000 22 -19.8446 2.00000 23 -19.7734 2.00000 24 -19.7723 2.00000 25 -19.7621 2.00000 26 -19.7489 2.00000 27 -19.6827 2.00000 28 -19.6782 2.00000 29 -19.6497 2.00000 30 -19.6350 2.00000 31 -19.6254 2.00000 32 -19.6245 2.00000 33 -19.5936 2.00000 34 -19.5832 2.00000 35 -19.5024 2.00000 36 -19.4863 2.00000 37 -19.3428 2.00000 38 -19.3380 2.00000 39 -19.2313 2.00000 40 -19.2198 2.00000 41 -19.1847 2.00000 42 -19.1515 2.00000 43 -19.1304 2.00000 44 -19.1237 2.00000 45 -19.1228 2.00000 46 -19.1209 2.00000 47 -19.0977 2.00000 48 -19.0637 2.00000 49 -19.0587 2.00000 50 -19.0367 2.00000 51 -19.0162 2.00000 52 -18.9995 2.00000 53 -18.9825 2.00000 54 -18.9641 2.00000 55 -18.9294 2.00000 56 -18.9075 2.00000 57 -18.9061 2.00000 58 -18.9030 2.00000 59 -18.8890 2.00000 60 -18.8755 2.00000 61 -18.8364 2.00000 62 -18.8183 2.00000 63 -13.5629 2.00000 64 -13.5620 2.00000 65 -13.0790 2.00000 66 -13.0776 2.00000 67 -12.9446 2.00000 68 -12.9437 2.00000 69 -12.8135 2.00000 70 -12.8107 2.00000 71 -11.5572 2.00000 72 -11.5563 2.00000 73 -11.5357 2.00000 74 -11.5353 2.00000 75 -11.5118 2.00000 76 -11.5115 2.00000 77 -11.3244 2.00000 78 -11.3232 2.00000 79 -11.2873 2.00000 80 -11.2861 2.00000 81 -11.2772 2.00000 82 -11.2771 2.00000 83 -11.2049 2.00000 84 -11.1974 2.00000 85 -11.1603 2.00000 86 -11.1570 2.00000 87 -11.1260 2.00000 88 -11.1232 2.00000 89 -11.1088 2.00000 90 -11.1083 2.00000 91 -11.1078 2.00000 92 -11.1030 2.00000 93 -11.0912 2.00000 94 -11.0910 2.00000 95 -9.5025 2.00000 96 -9.2991 2.00000 97 -9.2434 2.00000 98 -9.1334 2.00000 99 -9.1102 2.00000 100 -8.9208 2.00000 101 -8.9008 2.00000 102 -8.6467 2.00000 103 -8.1780 2.00000 104 -8.1587 2.00000 105 -7.9983 2.00000 106 -7.9675 2.00000 107 -7.7654 2.00000 108 -7.7382 2.00000 109 -7.7377 2.00000 110 -7.7089 2.00000 111 -7.6183 2.00000 112 -7.5628 2.00000 113 -7.5578 2.00000 114 -7.5381 2.00000 115 -7.4960 2.00000 116 -7.4672 2.00000 117 -7.4578 2.00000 118 -7.4531 2.00000 119 -7.3611 2.00000 120 -7.3485 2.00000 121 -7.2912 2.00000 122 -7.2667 2.00000 123 -7.2383 2.00000 124 -7.0901 2.00000 125 -7.0714 2.00000 126 -7.0137 2.00000 127 -6.9987 2.00000 128 -6.8856 2.00000 129 -6.8360 2.00000 130 -6.7652 2.00000 131 -6.6194 2.00000 132 -6.6007 2.00000 133 -6.6000 2.00000 134 -6.5425 2.00000 135 -6.5302 2.00000 136 -6.4973 2.00000 137 -6.4828 2.00000 138 -6.4626 2.00000 139 -6.3218 2.00000 140 -6.2592 2.00000 141 -6.2363 2.00000 142 -6.2175 2.00000 143 -6.1454 2.00000 144 -6.1266 2.00000 145 -6.0216 2.00000 146 -5.9688 2.00000 147 -5.8024 2.00000 148 -5.7919 2.00000 149 -5.4725 2.00000 150 -5.4654 2.00000 151 -5.4006 2.00000 152 -5.3400 2.00000 153 -5.2809 2.00000 154 -5.2481 2.00000 155 -4.9590 2.00000 156 -4.9093 2.00000 157 -4.8237 2.00000 158 -4.7480 2.00000 159 -4.7449 2.00000 160 -4.5699 2.00000 161 -4.5524 2.00000 162 -4.5483 2.00000 163 -4.4302 2.00000 164 -4.3728 2.00000 165 -4.2936 2.00000 166 -4.2643 2.00000 167 -4.1041 2.00000 168 -4.0764 2.00000 169 -3.8945 2.00000 170 -3.7123 2.00000 171 -3.6564 2.00000 172 -3.6485 2.00000 173 -3.5565 2.00000 174 -3.5451 2.00000 175 -3.5359 2.00000 176 -3.4755 2.00000 177 -3.4614 2.00000 178 -3.4601 2.00000 179 -3.4444 2.00000 180 -3.4288 2.00000 181 -3.3688 2.00000 182 -3.3409 2.00000 183 -3.2744 2.00000 184 -3.2723 2.00000 185 -3.2633 2.00000 186 -3.2037 2.00000 187 -3.1706 2.00000 188 -3.1629 2.00000 189 -3.1371 2.00000 190 -3.1020 2.00000 191 -3.0359 2.00000 192 -3.0190 2.00000 193 -3.0117 2.00000 194 -2.9754 2.00000 195 -2.9564 2.00000 196 -2.9406 2.00000 197 -2.9179 2.00000 198 -2.8909 2.00000 199 -2.8063 2.00000 200 -2.7992 2.00000 201 -2.7244 2.00000 202 -2.6673 2.00000 203 -2.6388 2.00000 204 -2.6238 2.00000 205 -2.6205 2.00000 206 -2.6110 2.00000 207 -2.5950 2.00000 208 -2.4919 2.00000 209 -2.4645 2.00000 210 -2.4414 2.00000 211 -2.4131 2.00000 212 -2.3360 2.00000 213 -2.2937 2.00000 214 -2.2918 2.00000 215 -2.2698 2.00000 216 -2.2599 2.00000 217 -2.2145 2.00000 218 -2.2036 2.00000 219 -2.0644 2.00000 220 -2.0640 2.00000 221 -2.0312 2.00000 222 -1.9514 2.00000 223 -1.8695 2.00000 224 -1.8542 2.00000 225 -1.8263 2.00000 226 -1.7708 2.00000 227 -1.7645 2.00000 228 -1.7478 2.00000 229 -1.7134 2.00000 230 -1.7014 2.00000 231 -1.6574 2.00000 232 -1.6326 2.00000 233 -1.6064 2.00000 234 -1.5657 2.00000 235 -1.5445 2.00000 236 -1.5387 2.00000 237 -1.5219 2.00000 238 -1.4280 2.00000 239 -1.4129 2.00000 240 -1.3605 2.00000 241 -1.3488 2.00000 242 -1.3459 2.00000 243 -1.3231 2.00000 244 -1.2535 2.00000 245 -1.2531 2.00000 246 -1.1572 2.00000 247 -1.1298 2.00000 248 -1.1211 2.00000 249 -1.1020 2.00000 250 -1.0979 2.00000 251 -1.0358 2.00000 252 -1.0357 2.00000 253 -1.0330 2.00000 254 -1.0109 2.00000 255 -0.9902 2.00000 256 -0.9659 2.00000 257 -0.9598 2.00000 258 -0.9422 2.00000 259 -0.9253 2.00000 260 -0.9217 2.00000 261 -0.9195 2.00000 262 -0.9166 2.00000 263 -0.9011 2.00000 264 -0.8736 2.00000 265 -0.8488 2.00000 266 -0.8486 2.00000 267 -0.8204 2.00000 268 -0.8183 2.00000 269 -0.8116 2.00000 270 -0.7658 2.00000 271 -0.7650 2.00000 272 -0.7324 2.00000 273 -0.7252 2.00000 274 -0.7085 2.00000 275 -0.6492 2.00000 276 -0.6138 2.00000 277 -0.5850 2.00000 278 -0.5450 2.00000 279 -0.4621 2.00000 280 -0.4565 2.00000 281 5.0401 0.00000 282 5.2852 0.00000 283 5.3050 0.00000 284 6.0610 0.00000 285 6.3182 0.00000 286 6.4743 0.00000 287 6.7130 0.00000 288 6.7171 0.00000 289 6.7344 0.00000 290 6.8337 0.00000 291 7.0944 0.00000 292 7.0982 0.00000 293 7.2052 0.00000 294 7.2541 0.00000 295 7.2994 0.00000 296 7.3136 0.00000 297 7.4200 0.00000 298 7.4269 0.00000 299 7.4681 0.00000 300 7.4865 0.00000 301 7.4975 0.00000 302 7.6622 0.00000 303 7.6864 0.00000 304 7.7382 0.00000 305 7.7564 0.00000 306 7.7919 0.00000 307 7.8167 0.00000 308 7.8391 0.00000 309 7.8944 0.00000 310 7.9095 0.00000 311 7.9555 0.00000 312 7.9777 0.00000 313 8.0134 0.00000 314 8.0257 0.00000 315 8.1210 0.00000 316 8.1294 0.00000 317 8.1679 0.00000 318 8.1872 0.00000 319 8.2023 0.00000 320 8.2419 0.00000 321 8.2471 0.00000 322 8.3244 0.00000 323 8.3262 0.00000 324 8.3796 0.00000 325 8.4255 0.00000 326 8.4320 0.00000 327 8.4480 0.00000 328 8.5133 0.00000 329 8.5497 0.00000 330 8.5498 0.00000 331 8.6106 0.00000 332 8.6140 0.00000 333 8.6220 0.00000 334 8.6881 0.00000 335 8.6888 0.00000 336 8.7006 0.00000 337 8.7585 0.00000 338 8.7645 0.00000 339 8.8151 0.00000 340 8.8742 0.00000 341 8.8786 0.00000 342 8.9154 0.00000 343 8.9186 0.00000 344 8.9913 0.00000 345 9.0030 0.00000 346 9.0175 0.00000 347 9.0329 0.00000 348 9.0885 0.00000 349 9.1457 0.00000 350 9.1993 0.00000 351 9.2018 0.00000 352 9.2104 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0370 2.00000 2 -28.0370 2.00000 3 -27.7856 2.00000 4 -27.7855 2.00000 5 -27.6097 2.00000 6 -27.6096 2.00000 7 -27.6028 2.00000 8 -27.6027 2.00000 9 -23.4019 2.00000 10 -23.3919 2.00000 11 -23.3355 2.00000 12 -23.3325 2.00000 13 -23.1927 2.00000 14 -23.1858 2.00000 15 -23.1327 2.00000 16 -23.1269 2.00000 17 -20.3672 2.00000 18 -20.3635 2.00000 19 -20.0721 2.00000 20 -20.0640 2.00000 21 -19.8479 2.00000 22 -19.8431 2.00000 23 -19.8024 2.00000 24 -19.7616 2.00000 25 -19.7497 2.00000 26 -19.7390 2.00000 27 -19.6935 2.00000 28 -19.6569 2.00000 29 -19.6448 2.00000 30 -19.6371 2.00000 31 -19.6266 2.00000 32 -19.6264 2.00000 33 -19.5919 2.00000 34 -19.5906 2.00000 35 -19.5269 2.00000 36 -19.4602 2.00000 37 -19.3541 2.00000 38 -19.3253 2.00000 39 -19.2327 2.00000 40 -19.2088 2.00000 41 -19.1738 2.00000 42 -19.1661 2.00000 43 -19.1300 2.00000 44 -19.1289 2.00000 45 -19.1222 2.00000 46 -19.1197 2.00000 47 -19.0877 2.00000 48 -19.0734 2.00000 49 -19.0683 2.00000 50 -19.0391 2.00000 51 -19.0126 2.00000 52 -18.9977 2.00000 53 -18.9804 2.00000 54 -18.9657 2.00000 55 -18.9320 2.00000 56 -18.9096 2.00000 57 -18.9064 2.00000 58 -18.9042 2.00000 59 -18.8899 2.00000 60 -18.8729 2.00000 61 -18.8345 2.00000 62 -18.8188 2.00000 63 -13.5659 2.00000 64 -13.5653 2.00000 65 -13.0724 2.00000 66 -13.0714 2.00000 67 -12.9461 2.00000 68 -12.9436 2.00000 69 -12.8135 2.00000 70 -12.8105 2.00000 71 -11.5578 2.00000 72 -11.5569 2.00000 73 -11.5364 2.00000 74 -11.5351 2.00000 75 -11.5160 2.00000 76 -11.5155 2.00000 77 -11.3222 2.00000 78 -11.3211 2.00000 79 -11.2892 2.00000 80 -11.2854 2.00000 81 -11.2776 2.00000 82 -11.2759 2.00000 83 -11.2060 2.00000 84 -11.1990 2.00000 85 -11.1607 2.00000 86 -11.1552 2.00000 87 -11.1257 2.00000 88 -11.1232 2.00000 89 -11.1092 2.00000 90 -11.1091 2.00000 91 -11.1064 2.00000 92 -11.1033 2.00000 93 -11.0909 2.00000 94 -11.0896 2.00000 95 -9.4089 2.00000 96 -9.2678 2.00000 97 -9.2067 2.00000 98 -9.1811 2.00000 99 -9.0043 2.00000 100 -8.9859 2.00000 101 -8.9744 2.00000 102 -8.8109 2.00000 103 -8.1731 2.00000 104 -8.1595 2.00000 105 -7.9887 2.00000 106 -7.9886 2.00000 107 -7.7690 2.00000 108 -7.7652 2.00000 109 -7.7202 2.00000 110 -7.7160 2.00000 111 -7.6157 2.00000 112 -7.5673 2.00000 113 -7.5549 2.00000 114 -7.5398 2.00000 115 -7.4795 2.00000 116 -7.4636 2.00000 117 -7.4513 2.00000 118 -7.4447 2.00000 119 -7.4332 2.00000 120 -7.3082 2.00000 121 -7.3064 2.00000 122 -7.2732 2.00000 123 -7.1823 2.00000 124 -7.1601 2.00000 125 -7.0498 2.00000 126 -6.9494 2.00000 127 -6.9293 2.00000 128 -6.9139 2.00000 129 -6.7663 2.00000 130 -6.7281 2.00000 131 -6.6681 2.00000 132 -6.6253 2.00000 133 -6.5790 2.00000 134 -6.5442 2.00000 135 -6.5356 2.00000 136 -6.4875 2.00000 137 -6.3964 2.00000 138 -6.3801 2.00000 139 -6.3471 2.00000 140 -6.3367 2.00000 141 -6.3109 2.00000 142 -6.2082 2.00000 143 -6.1957 2.00000 144 -6.1471 2.00000 145 -5.9968 2.00000 146 -5.9855 2.00000 147 -5.8166 2.00000 148 -5.7620 2.00000 149 -5.5045 2.00000 150 -5.4800 2.00000 151 -5.3356 2.00000 152 -5.3045 2.00000 153 -5.2662 2.00000 154 -5.2506 2.00000 155 -5.0032 2.00000 156 -4.9139 2.00000 157 -4.8685 2.00000 158 -4.7391 2.00000 159 -4.6743 2.00000 160 -4.6324 2.00000 161 -4.5627 2.00000 162 -4.4807 2.00000 163 -4.4297 2.00000 164 -4.3979 2.00000 165 -4.2487 2.00000 166 -4.2207 2.00000 167 -4.1300 2.00000 168 -4.1189 2.00000 169 -3.8582 2.00000 170 -3.8346 2.00000 171 -3.6947 2.00000 172 -3.6106 2.00000 173 -3.5736 2.00000 174 -3.5581 2.00000 175 -3.5175 2.00000 176 -3.4814 2.00000 177 -3.4591 2.00000 178 -3.4468 2.00000 179 -3.4171 2.00000 180 -3.4001 2.00000 181 -3.2721 2.00000 182 -3.2664 2.00000 183 -3.2413 2.00000 184 -3.2297 2.00000 185 -3.2189 2.00000 186 -3.2188 2.00000 187 -3.1670 2.00000 188 -3.1368 2.00000 189 -3.1260 2.00000 190 -3.1015 2.00000 191 -3.0935 2.00000 192 -3.0390 2.00000 193 -3.0176 2.00000 194 -2.9911 2.00000 195 -2.9706 2.00000 196 -2.9189 2.00000 197 -2.8915 2.00000 198 -2.8891 2.00000 199 -2.8729 2.00000 200 -2.8125 2.00000 201 -2.7480 2.00000 202 -2.6884 2.00000 203 -2.6857 2.00000 204 -2.6715 2.00000 205 -2.6666 2.00000 206 -2.6224 2.00000 207 -2.5974 2.00000 208 -2.5529 2.00000 209 -2.4623 2.00000 210 -2.4501 2.00000 211 -2.3652 2.00000 212 -2.3543 2.00000 213 -2.3508 2.00000 214 -2.3164 2.00000 215 -2.2793 2.00000 216 -2.2241 2.00000 217 -2.1691 2.00000 218 -2.1498 2.00000 219 -2.0608 2.00000 220 -2.0602 2.00000 221 -1.9836 2.00000 222 -1.9498 2.00000 223 -1.8377 2.00000 224 -1.8230 2.00000 225 -1.7940 2.00000 226 -1.7866 2.00000 227 -1.7436 2.00000 228 -1.7027 2.00000 229 -1.6903 2.00000 230 -1.6826 2.00000 231 -1.6732 2.00000 232 -1.6493 2.00000 233 -1.6383 2.00000 234 -1.6254 2.00000 235 -1.6071 2.00000 236 -1.5830 2.00000 237 -1.4756 2.00000 238 -1.4594 2.00000 239 -1.3924 2.00000 240 -1.3745 2.00000 241 -1.3587 2.00000 242 -1.3200 2.00000 243 -1.2640 2.00000 244 -1.2425 2.00000 245 -1.1976 2.00000 246 -1.1502 2.00000 247 -1.1500 2.00000 248 -1.1430 2.00000 249 -1.0996 2.00000 250 -1.0742 2.00000 251 -1.0703 2.00000 252 -1.0673 2.00000 253 -1.0331 2.00000 254 -1.0260 2.00000 255 -1.0241 2.00000 256 -0.9779 2.00000 257 -0.9678 2.00000 258 -0.9646 2.00000 259 -0.9349 2.00000 260 -0.9310 2.00000 261 -0.9174 2.00000 262 -0.9129 2.00000 263 -0.8902 2.00000 264 -0.8782 2.00000 265 -0.8474 2.00000 266 -0.8447 2.00000 267 -0.8318 2.00000 268 -0.8223 2.00000 269 -0.8136 2.00000 270 -0.7997 2.00000 271 -0.7865 2.00000 272 -0.7538 2.00000 273 -0.7247 2.00000 274 -0.6806 2.00000 275 -0.6184 2.00000 276 -0.5987 2.00000 277 -0.5838 2.00000 278 -0.5827 2.00000 279 -0.4695 2.00000 280 -0.4407 2.00000 281 5.1036 0.00000 282 5.2907 0.00000 283 5.9978 0.00000 284 6.0889 0.00000 285 6.0912 0.00000 286 6.2512 0.00000 287 6.7020 0.00000 288 6.7114 0.00000 289 6.7182 0.00000 290 6.8790 0.00000 291 6.9104 0.00000 292 7.0106 0.00000 293 7.0313 0.00000 294 7.0715 0.00000 295 7.2214 0.00000 296 7.2561 0.00000 297 7.3261 0.00000 298 7.3939 0.00000 299 7.4194 0.00000 300 7.5639 0.00000 301 7.5658 0.00000 302 7.6169 0.00000 303 7.6242 0.00000 304 7.6972 0.00000 305 7.7173 0.00000 306 7.7517 0.00000 307 7.7985 0.00000 308 7.8447 0.00000 309 7.9067 0.00000 310 7.9329 0.00000 311 7.9663 0.00000 312 8.0137 0.00000 313 8.0256 0.00000 314 8.0438 0.00000 315 8.0595 0.00000 316 8.1098 0.00000 317 8.1498 0.00000 318 8.2135 0.00000 319 8.2153 0.00000 320 8.2277 0.00000 321 8.2957 0.00000 322 8.3121 0.00000 323 8.4148 0.00000 324 8.4294 0.00000 325 8.4790 0.00000 326 8.4911 0.00000 327 8.5280 0.00000 328 8.5605 0.00000 329 8.5627 0.00000 330 8.6108 0.00000 331 8.6605 0.00000 332 8.6700 0.00000 333 8.6955 0.00000 334 8.7734 0.00000 335 8.7910 0.00000 336 8.7978 0.00000 337 8.8122 0.00000 338 8.8538 0.00000 339 8.8613 0.00000 340 8.9187 0.00000 341 8.9359 0.00000 342 8.9370 0.00000 343 8.9449 0.00000 344 9.0025 0.00000 345 9.0025 0.00000 346 9.0813 0.00000 347 9.0962 0.00000 348 9.0971 0.00000 349 9.0971 0.00000 350 9.0979 0.00000 351 9.2085 0.00000 352 9.2381 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0370 2.00000 2 -28.0370 2.00000 3 -27.7856 2.00000 4 -27.7856 2.00000 5 -27.6097 2.00000 6 -27.6097 2.00000 7 -27.6028 2.00000 8 -27.6028 2.00000 9 -23.4011 2.00000 10 -23.3928 2.00000 11 -23.3365 2.00000 12 -23.3315 2.00000 13 -23.1934 2.00000 14 -23.1852 2.00000 15 -23.1322 2.00000 16 -23.1276 2.00000 17 -20.3674 2.00000 18 -20.3637 2.00000 19 -20.0721 2.00000 20 -20.0642 2.00000 21 -19.8491 2.00000 22 -19.8458 2.00000 23 -19.7935 2.00000 24 -19.7646 2.00000 25 -19.7544 2.00000 26 -19.7355 2.00000 27 -19.6973 2.00000 28 -19.6540 2.00000 29 -19.6439 2.00000 30 -19.6386 2.00000 31 -19.6323 2.00000 32 -19.6232 2.00000 33 -19.5913 2.00000 34 -19.5904 2.00000 35 -19.5250 2.00000 36 -19.4616 2.00000 37 -19.3548 2.00000 38 -19.3230 2.00000 39 -19.2315 2.00000 40 -19.2154 2.00000 41 -19.1785 2.00000 42 -19.1593 2.00000 43 -19.1308 2.00000 44 -19.1289 2.00000 45 -19.1195 2.00000 46 -19.1195 2.00000 47 -19.0922 2.00000 48 -19.0693 2.00000 49 -19.0635 2.00000 50 -19.0444 2.00000 51 -19.0120 2.00000 52 -18.9998 2.00000 53 -18.9811 2.00000 54 -18.9637 2.00000 55 -18.9326 2.00000 56 -18.9078 2.00000 57 -18.9058 2.00000 58 -18.9052 2.00000 59 -18.8895 2.00000 60 -18.8745 2.00000 61 -18.8350 2.00000 62 -18.8185 2.00000 63 -13.5656 2.00000 64 -13.5656 2.00000 65 -13.0723 2.00000 66 -13.0715 2.00000 67 -12.9452 2.00000 68 -12.9445 2.00000 69 -12.8120 2.00000 70 -12.8118 2.00000 71 -11.5577 2.00000 72 -11.5572 2.00000 73 -11.5362 2.00000 74 -11.5353 2.00000 75 -11.5159 2.00000 76 -11.5156 2.00000 77 -11.3217 2.00000 78 -11.3216 2.00000 79 -11.2883 2.00000 80 -11.2873 2.00000 81 -11.2770 2.00000 82 -11.2762 2.00000 83 -11.2028 2.00000 84 -11.2025 2.00000 85 -11.1579 2.00000 86 -11.1577 2.00000 87 -11.1246 2.00000 88 -11.1244 2.00000 89 -11.1096 2.00000 90 -11.1092 2.00000 91 -11.1049 2.00000 92 -11.1047 2.00000 93 -11.0903 2.00000 94 -11.0901 2.00000 95 -9.4125 2.00000 96 -9.2533 2.00000 97 -9.2038 2.00000 98 -9.1806 2.00000 99 -9.0072 2.00000 100 -9.0004 2.00000 101 -8.9793 2.00000 102 -8.8025 2.00000 103 -8.1732 2.00000 104 -8.1601 2.00000 105 -7.9895 2.00000 106 -7.9863 2.00000 107 -7.7812 2.00000 108 -7.7466 2.00000 109 -7.7219 2.00000 110 -7.7136 2.00000 111 -7.6219 2.00000 112 -7.5961 2.00000 113 -7.5473 2.00000 114 -7.5063 2.00000 115 -7.5039 2.00000 116 -7.4815 2.00000 117 -7.4493 2.00000 118 -7.4431 2.00000 119 -7.3851 2.00000 120 -7.3365 2.00000 121 -7.2884 2.00000 122 -7.2668 2.00000 123 -7.1936 2.00000 124 -7.1602 2.00000 125 -7.0825 2.00000 126 -6.9403 2.00000 127 -6.9288 2.00000 128 -6.9128 2.00000 129 -6.7270 2.00000 130 -6.7226 2.00000 131 -6.6932 2.00000 132 -6.6562 2.00000 133 -6.5510 2.00000 134 -6.5468 2.00000 135 -6.5416 2.00000 136 -6.4968 2.00000 137 -6.4057 2.00000 138 -6.3591 2.00000 139 -6.3489 2.00000 140 -6.3309 2.00000 141 -6.3028 2.00000 142 -6.2082 2.00000 143 -6.1796 2.00000 144 -6.1780 2.00000 145 -6.0008 2.00000 146 -5.9791 2.00000 147 -5.7999 2.00000 148 -5.7790 2.00000 149 -5.4800 2.00000 150 -5.4788 2.00000 151 -5.3315 2.00000 152 -5.3205 2.00000 153 -5.2875 2.00000 154 -5.2496 2.00000 155 -4.9643 2.00000 156 -4.9632 2.00000 157 -4.8212 2.00000 158 -4.7766 2.00000 159 -4.6900 2.00000 160 -4.5891 2.00000 161 -4.5479 2.00000 162 -4.4898 2.00000 163 -4.4582 2.00000 164 -4.3986 2.00000 165 -4.2617 2.00000 166 -4.2161 2.00000 167 -4.1279 2.00000 168 -4.1238 2.00000 169 -3.8591 2.00000 170 -3.8255 2.00000 171 -3.6977 2.00000 172 -3.6223 2.00000 173 -3.5806 2.00000 174 -3.5353 2.00000 175 -3.5104 2.00000 176 -3.5007 2.00000 177 -3.4550 2.00000 178 -3.4314 2.00000 179 -3.4314 2.00000 180 -3.4039 2.00000 181 -3.3101 2.00000 182 -3.2433 2.00000 183 -3.2366 2.00000 184 -3.2166 2.00000 185 -3.2101 2.00000 186 -3.1940 2.00000 187 -3.1542 2.00000 188 -3.1532 2.00000 189 -3.1327 2.00000 190 -3.0948 2.00000 191 -3.0886 2.00000 192 -3.0624 2.00000 193 -3.0528 2.00000 194 -2.9429 2.00000 195 -2.9408 2.00000 196 -2.9270 2.00000 197 -2.8995 2.00000 198 -2.8590 2.00000 199 -2.8437 2.00000 200 -2.8253 2.00000 201 -2.7568 2.00000 202 -2.7498 2.00000 203 -2.6897 2.00000 204 -2.6845 2.00000 205 -2.6390 2.00000 206 -2.6355 2.00000 207 -2.5984 2.00000 208 -2.5855 2.00000 209 -2.4386 2.00000 210 -2.4097 2.00000 211 -2.3654 2.00000 212 -2.3484 2.00000 213 -2.3448 2.00000 214 -2.3372 2.00000 215 -2.2591 2.00000 216 -2.2470 2.00000 217 -2.1863 2.00000 218 -2.1510 2.00000 219 -2.0616 2.00000 220 -2.0604 2.00000 221 -1.9781 2.00000 222 -1.9580 2.00000 223 -1.8358 2.00000 224 -1.8279 2.00000 225 -1.8050 2.00000 226 -1.7902 2.00000 227 -1.7492 2.00000 228 -1.7063 2.00000 229 -1.7016 2.00000 230 -1.6709 2.00000 231 -1.6638 2.00000 232 -1.6567 2.00000 233 -1.6465 2.00000 234 -1.6062 2.00000 235 -1.5735 2.00000 236 -1.5653 2.00000 237 -1.4917 2.00000 238 -1.4810 2.00000 239 -1.4084 2.00000 240 -1.3645 2.00000 241 -1.3398 2.00000 242 -1.3281 2.00000 243 -1.2726 2.00000 244 -1.2553 2.00000 245 -1.2290 2.00000 246 -1.1600 2.00000 247 -1.1263 2.00000 248 -1.1167 2.00000 249 -1.0978 2.00000 250 -1.0945 2.00000 251 -1.0719 2.00000 252 -1.0647 2.00000 253 -1.0216 2.00000 254 -1.0142 2.00000 255 -1.0132 2.00000 256 -0.9884 2.00000 257 -0.9685 2.00000 258 -0.9515 2.00000 259 -0.9425 2.00000 260 -0.9209 2.00000 261 -0.9079 2.00000 262 -0.8919 2.00000 263 -0.8916 2.00000 264 -0.8742 2.00000 265 -0.8674 2.00000 266 -0.8504 2.00000 267 -0.8190 2.00000 268 -0.8146 2.00000 269 -0.8090 2.00000 270 -0.7961 2.00000 271 -0.7916 2.00000 272 -0.7896 2.00000 273 -0.7169 2.00000 274 -0.7033 2.00000 275 -0.6422 2.00000 276 -0.5998 2.00000 277 -0.5874 2.00000 278 -0.5406 2.00000 279 -0.4671 2.00000 280 -0.4570 2.00000 281 5.2461 0.00000 282 5.5052 0.00000 283 5.6584 0.00000 284 5.7208 0.00000 285 6.2568 0.00000 286 6.4064 0.00000 287 6.5100 0.00000 288 6.5343 0.00000 289 6.8052 0.00000 290 6.8465 0.00000 291 6.9990 0.00000 292 7.1179 0.00000 293 7.1296 0.00000 294 7.2116 0.00000 295 7.2391 0.00000 296 7.2684 0.00000 297 7.3084 0.00000 298 7.4109 0.00000 299 7.4529 0.00000 300 7.5204 0.00000 301 7.5399 0.00000 302 7.5778 0.00000 303 7.6291 0.00000 304 7.7484 0.00000 305 7.7678 0.00000 306 7.8098 0.00000 307 7.8346 0.00000 308 7.8744 0.00000 309 7.8905 0.00000 310 7.9350 0.00000 311 7.9576 0.00000 312 7.9800 0.00000 313 8.0042 0.00000 314 8.0598 0.00000 315 8.0816 0.00000 316 8.1064 0.00000 317 8.1127 0.00000 318 8.1731 0.00000 319 8.1754 0.00000 320 8.2295 0.00000 321 8.2913 0.00000 322 8.3381 0.00000 323 8.3553 0.00000 324 8.4116 0.00000 325 8.4398 0.00000 326 8.4759 0.00000 327 8.5031 0.00000 328 8.5197 0.00000 329 8.5747 0.00000 330 8.5884 0.00000 331 8.6315 0.00000 332 8.6588 0.00000 333 8.6846 0.00000 334 8.7227 0.00000 335 8.7573 0.00000 336 8.7969 0.00000 337 8.8016 0.00000 338 8.8235 0.00000 339 8.8657 0.00000 340 8.8679 0.00000 341 8.9353 0.00000 342 8.9386 0.00000 343 9.0169 0.00000 344 9.0197 0.00000 345 9.0598 0.00000 346 9.0641 0.00000 347 9.0861 0.00000 348 9.0923 0.00000 349 9.1490 0.00000 350 9.2277 0.00000 351 9.2332 0.00000 352 9.2487 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0370 2.00000 2 -28.0370 2.00000 3 -27.7856 2.00000 4 -27.7856 2.00000 5 -27.6097 2.00000 6 -27.6096 2.00000 7 -27.6028 2.00000 8 -27.6027 2.00000 9 -23.4001 2.00000 10 -23.3937 2.00000 11 -23.3376 2.00000 12 -23.3306 2.00000 13 -23.1940 2.00000 14 -23.1845 2.00000 15 -23.1316 2.00000 16 -23.1282 2.00000 17 -20.3675 2.00000 18 -20.3637 2.00000 19 -20.0718 2.00000 20 -20.0642 2.00000 21 -19.8516 2.00000 22 -19.8457 2.00000 23 -19.7822 2.00000 24 -19.7650 2.00000 25 -19.7642 2.00000 26 -19.7322 2.00000 27 -19.7016 2.00000 28 -19.6579 2.00000 29 -19.6430 2.00000 30 -19.6392 2.00000 31 -19.6286 2.00000 32 -19.6198 2.00000 33 -19.5913 2.00000 34 -19.5899 2.00000 35 -19.5260 2.00000 36 -19.4633 2.00000 37 -19.3556 2.00000 38 -19.3199 2.00000 39 -19.2299 2.00000 40 -19.2204 2.00000 41 -19.1853 2.00000 42 -19.1521 2.00000 43 -19.1311 2.00000 44 -19.1272 2.00000 45 -19.1187 2.00000 46 -19.1187 2.00000 47 -19.0967 2.00000 48 -19.0698 2.00000 49 -19.0581 2.00000 50 -19.0399 2.00000 51 -19.0184 2.00000 52 -18.9993 2.00000 53 -18.9821 2.00000 54 -18.9639 2.00000 55 -18.9336 2.00000 56 -18.9062 2.00000 57 -18.9057 2.00000 58 -18.9052 2.00000 59 -18.8882 2.00000 60 -18.8759 2.00000 61 -18.8356 2.00000 62 -18.8181 2.00000 63 -13.5659 2.00000 64 -13.5653 2.00000 65 -13.0721 2.00000 66 -13.0716 2.00000 67 -12.9455 2.00000 68 -12.9441 2.00000 69 -12.8136 2.00000 70 -12.8102 2.00000 71 -11.5577 2.00000 72 -11.5574 2.00000 73 -11.5373 2.00000 74 -11.5342 2.00000 75 -11.5158 2.00000 76 -11.5157 2.00000 77 -11.3223 2.00000 78 -11.3210 2.00000 79 -11.2883 2.00000 80 -11.2867 2.00000 81 -11.2772 2.00000 82 -11.2769 2.00000 83 -11.2067 2.00000 84 -11.1982 2.00000 85 -11.1601 2.00000 86 -11.1566 2.00000 87 -11.1262 2.00000 88 -11.1227 2.00000 89 -11.1102 2.00000 90 -11.1085 2.00000 91 -11.1068 2.00000 92 -11.1029 2.00000 93 -11.0909 2.00000 94 -11.0894 2.00000 95 -9.4152 2.00000 96 -9.2424 2.00000 97 -9.1958 2.00000 98 -9.1743 2.00000 99 -9.0504 2.00000 100 -8.9903 2.00000 101 -8.9744 2.00000 102 -8.7958 2.00000 103 -8.1746 2.00000 104 -8.1619 2.00000 105 -7.9891 2.00000 106 -7.9838 2.00000 107 -7.7884 2.00000 108 -7.7290 2.00000 109 -7.7249 2.00000 110 -7.7043 2.00000 111 -7.6316 2.00000 112 -7.6054 2.00000 113 -7.5370 2.00000 114 -7.5090 2.00000 115 -7.5069 2.00000 116 -7.5064 2.00000 117 -7.4557 2.00000 118 -7.4227 2.00000 119 -7.3732 2.00000 120 -7.3160 2.00000 121 -7.3059 2.00000 122 -7.2492 2.00000 123 -7.2106 2.00000 124 -7.2030 2.00000 125 -7.0582 2.00000 126 -6.9393 2.00000 127 -6.8976 2.00000 128 -6.8940 2.00000 129 -6.7511 2.00000 130 -6.7446 2.00000 131 -6.7211 2.00000 132 -6.5992 2.00000 133 -6.5966 2.00000 134 -6.5762 2.00000 135 -6.5144 2.00000 136 -6.4859 2.00000 137 -6.4066 2.00000 138 -6.3461 2.00000 139 -6.3390 2.00000 140 -6.3243 2.00000 141 -6.3053 2.00000 142 -6.2190 2.00000 143 -6.2086 2.00000 144 -6.1499 2.00000 145 -6.0194 2.00000 146 -5.9557 2.00000 147 -5.7983 2.00000 148 -5.7874 2.00000 149 -5.4776 2.00000 150 -5.4501 2.00000 151 -5.3624 2.00000 152 -5.3321 2.00000 153 -5.2762 2.00000 154 -5.2396 2.00000 155 -4.9930 2.00000 156 -4.9458 2.00000 157 -4.8370 2.00000 158 -4.7444 2.00000 159 -4.7178 2.00000 160 -4.5477 2.00000 161 -4.5416 2.00000 162 -4.5133 2.00000 163 -4.4677 2.00000 164 -4.4144 2.00000 165 -4.2414 2.00000 166 -4.2320 2.00000 167 -4.1322 2.00000 168 -4.1230 2.00000 169 -3.8545 2.00000 170 -3.8223 2.00000 171 -3.7015 2.00000 172 -3.6440 2.00000 173 -3.5609 2.00000 174 -3.5165 2.00000 175 -3.5077 2.00000 176 -3.4958 2.00000 177 -3.4609 2.00000 178 -3.4514 2.00000 179 -3.4292 2.00000 180 -3.4072 2.00000 181 -3.2667 2.00000 182 -3.2617 2.00000 183 -3.2588 2.00000 184 -3.2248 2.00000 185 -3.2213 2.00000 186 -3.1637 2.00000 187 -3.1397 2.00000 188 -3.1187 2.00000 189 -3.1186 2.00000 190 -3.1044 2.00000 191 -3.0805 2.00000 192 -3.0734 2.00000 193 -3.0416 2.00000 194 -3.0093 2.00000 195 -2.9849 2.00000 196 -2.9160 2.00000 197 -2.8951 2.00000 198 -2.8578 2.00000 199 -2.8268 2.00000 200 -2.8158 2.00000 201 -2.7446 2.00000 202 -2.7134 2.00000 203 -2.7046 2.00000 204 -2.6749 2.00000 205 -2.6669 2.00000 206 -2.6150 2.00000 207 -2.5798 2.00000 208 -2.5780 2.00000 209 -2.4905 2.00000 210 -2.4132 2.00000 211 -2.3678 2.00000 212 -2.3628 2.00000 213 -2.3293 2.00000 214 -2.3179 2.00000 215 -2.2615 2.00000 216 -2.2423 2.00000 217 -2.1950 2.00000 218 -2.1481 2.00000 219 -2.0641 2.00000 220 -2.0641 2.00000 221 -1.9837 2.00000 222 -1.9636 2.00000 223 -1.8542 2.00000 224 -1.8269 2.00000 225 -1.8159 2.00000 226 -1.7847 2.00000 227 -1.7510 2.00000 228 -1.7128 2.00000 229 -1.7050 2.00000 230 -1.6670 2.00000 231 -1.6586 2.00000 232 -1.6470 2.00000 233 -1.6319 2.00000 234 -1.6029 2.00000 235 -1.5719 2.00000 236 -1.5432 2.00000 237 -1.4912 2.00000 238 -1.4831 2.00000 239 -1.4194 2.00000 240 -1.3563 2.00000 241 -1.3542 2.00000 242 -1.3308 2.00000 243 -1.3072 2.00000 244 -1.2894 2.00000 245 -1.1999 2.00000 246 -1.1564 2.00000 247 -1.1346 2.00000 248 -1.1170 2.00000 249 -1.1061 2.00000 250 -1.0725 2.00000 251 -1.0601 2.00000 252 -1.0486 2.00000 253 -1.0161 2.00000 254 -1.0028 2.00000 255 -1.0002 2.00000 256 -0.9836 2.00000 257 -0.9667 2.00000 258 -0.9463 2.00000 259 -0.9244 2.00000 260 -0.9231 2.00000 261 -0.9180 2.00000 262 -0.9149 2.00000 263 -0.9077 2.00000 264 -0.8766 2.00000 265 -0.8580 2.00000 266 -0.8454 2.00000 267 -0.8408 2.00000 268 -0.8323 2.00000 269 -0.8055 2.00000 270 -0.7955 2.00000 271 -0.7864 2.00000 272 -0.7707 2.00000 273 -0.7210 2.00000 274 -0.7051 2.00000 275 -0.6549 2.00000 276 -0.6141 2.00000 277 -0.5798 2.00000 278 -0.5356 2.00000 279 -0.4620 2.00000 280 -0.4530 2.00000 281 5.3336 0.00000 282 5.5285 0.00000 283 5.7544 0.00000 284 5.8589 0.00000 285 5.8733 0.00000 286 6.1524 0.00000 287 6.4740 0.00000 288 6.6593 0.00000 289 6.7188 0.00000 290 6.8306 0.00000 291 7.1133 0.00000 292 7.1249 0.00000 293 7.2281 0.00000 294 7.2556 0.00000 295 7.2574 0.00000 296 7.2711 0.00000 297 7.3527 0.00000 298 7.4403 0.00000 299 7.4435 0.00000 300 7.5065 0.00000 301 7.5731 0.00000 302 7.6921 0.00000 303 7.7335 0.00000 304 7.7487 0.00000 305 7.7618 0.00000 306 7.7642 0.00000 307 7.8004 0.00000 308 7.8445 0.00000 309 7.8752 0.00000 310 7.9653 0.00000 311 7.9964 0.00000 312 8.0199 0.00000 313 8.0517 0.00000 314 8.0726 0.00000 315 8.0794 0.00000 316 8.1047 0.00000 317 8.1416 0.00000 318 8.1998 0.00000 319 8.2033 0.00000 320 8.2262 0.00000 321 8.2302 0.00000 322 8.2386 0.00000 323 8.2607 0.00000 324 8.2803 0.00000 325 8.4306 0.00000 326 8.4614 0.00000 327 8.4640 0.00000 328 8.6003 0.00000 329 8.6062 0.00000 330 8.6107 0.00000 331 8.6522 0.00000 332 8.6547 0.00000 333 8.6555 0.00000 334 8.6988 0.00000 335 8.7209 0.00000 336 8.7325 0.00000 337 8.7580 0.00000 338 8.7621 0.00000 339 8.8209 0.00000 340 8.8463 0.00000 341 8.9311 0.00000 342 8.9647 0.00000 343 9.0074 0.00000 344 9.0558 0.00000 345 9.0901 0.00000 346 9.1109 0.00000 347 9.1492 0.00000 348 9.1558 0.00000 349 9.2043 0.00000 350 9.2150 0.00000 351 9.2180 0.00000 352 9.2703 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.140 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 0.140 -2.153 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.739 0.000 0.000 -16.493 0.000 0.000 -0.001 -0.001 0.000 -16.742 0.001 0.000 -16.496 0.001 -0.002 -0.003 0.000 0.001 -16.741 0.000 0.001 -16.495 -0.000 -0.000 -16.493 0.000 0.000 -16.243 0.000 0.000 -0.001 -0.001 0.000 -16.496 0.001 0.000 -16.246 0.001 -0.002 -0.003 0.000 0.001 -16.495 0.000 0.001 -16.245 0.000 0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.001 0.002 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.013 -0.042 0.000 0.014 0.042 0.000 0.000 0.001 -0.001 0.001 -0.006 0.219 0.000 0.070 0.056 0.000 -0.061 -0.033 0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 3.384 0.000 0.000 -1.351 0.000 0.000 0.040 0.007 0.000 0.000 0.000 -0.013 0.070 0.000 3.250 0.010 0.000 -1.253 -0.000 0.000 0.000 0.032 -0.010 -0.007 -0.042 0.056 0.000 0.010 3.246 0.000 -0.000 -1.240 0.000 0.000 -0.025 -0.014 -0.000 0.000 0.000 -1.351 0.000 0.000 1.330 0.000 0.000 -0.031 -0.006 0.000 0.000 0.000 0.014 -0.061 0.000 -1.253 -0.000 0.000 1.266 -0.010 0.000 0.000 -0.026 0.013 0.007 0.042 -0.033 0.000 -0.000 -1.240 0.000 -0.010 1.244 0.000 0.000 0.019 0.013 0.003 0.000 0.000 0.040 0.000 0.000 -0.031 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 -0.006 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.032 -0.025 0.000 -0.026 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.010 -0.014 0.000 0.013 0.013 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.007 -0.000 0.000 0.007 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2967869 Edisp (eV): -12.37642 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1149.63142 1149.63142 1149.63142 Ewald -5205.44576 -8030.01197 -7719.12632 -0.00000 0.00000 398.58672 Hartree 5876.40529 3983.70413 4225.22293 0.00000 0.00003 346.10393 E(xc) -2508.70319 -2514.04188 -2512.68712 0.00016 0.00002 0.78217 Local -8909.75428 -4400.17422 -4871.58091 0.00169 -0.00004 -758.44708 n-local -687.22025 -695.95340 -695.61753 -0.01339 -0.00066 -2.30300 augment 155.37489 168.04284 161.76239 -0.00029 0.00021 1.86704 Kinetic 10143.14456 10351.28275 10275.46081 0.06294 0.00491 13.22069 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.18685 -13.79704 -13.79516 -0.00000 0.00000 0.43602 ------------------------------------------------------------------------------------- Total 0.24582 -1.31736 -0.72948 0.00000 0.00000 0.24648 in kB 0.26222 -1.40523 -0.77814 0.00000 0.00000 0.26293 external pressure = -0.64 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1501.99 direct lattice vectors reciprocal lattice vectors 19.558166944 0.000000000 -0.128339978 0.051160231 -0.061538327 0.004677681 9.779083472 8.125017804 -0.064169989 0.000000000 0.123076653 0.000000000 -0.864714677 0.000000000 9.457463949 0.000694256 0.000000000 0.105800068 length of vectors 19.558588021 12.714185214 9.496912963 0.080163680 0.123076653 0.105802346 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.114E-05 0.611E+02 0.131E+03 0.134E-10 -.615E+02 0.990E+00 -.136E-19 0.379E+00 -.880E-02 0.536E-08 0.120E-02 0.132E+03 -.114E-05 -.611E+02 -.131E+03 -.142E-10 0.615E+02 -.990E+00 0.136E-19 -.379E+00 0.880E-02 -.536E-08 -.120E-02 -.140E+03 -.307E-05 0.763E+02 0.139E+03 -.923E-12 -.762E+02 0.781E+00 0.000E+00 -.112E+00 -.558E-02 0.430E-06 -.591E-02 0.140E+03 0.307E-05 -.763E+02 -.139E+03 0.128E-11 0.762E+02 -.781E+00 0.000E+00 0.112E+00 0.558E-02 -.430E-06 0.591E-02 -.285E+02 -.772E+02 -.702E+02 0.279E+02 0.765E+02 0.706E+02 0.527E+00 0.663E+00 -.260E+00 0.562E-03 0.152E-03 -.449E-02 0.285E+02 -.772E+02 0.702E+02 -.279E+02 0.765E+02 -.706E+02 -.527E+00 0.663E+00 0.260E+00 -.562E-03 0.153E-03 0.449E-02 0.285E+02 0.772E+02 0.702E+02 -.279E+02 -.765E+02 -.706E+02 -.527E+00 -.663E+00 0.260E+00 -.562E-03 -.152E-03 0.449E-02 -.285E+02 0.772E+02 -.702E+02 0.279E+02 -.765E+02 0.706E+02 0.527E+00 -.663E+00 -.260E+00 0.562E-03 -.153E-03 -.449E-02 -.362E-12 -.238E-13 -.260E-11 0.650E-12 0.257E-12 0.370E-12 -.633E-24 0.000E+00 -.207E-24 -.133E-12 0.221E-13 0.802E-12 0.608E-13 -.542E-13 -.259E-14 0.788E-13 0.508E-13 -.608E-13 0.543E-24 0.000E+00 0.517E-25 0.306E-12 -.185E-12 -.480E-12 -.230E-13 -.677E-13 -.764E-14 -.512E-12 0.325E-12 -.583E-12 -.672E-24 0.000E+00 0.000E+00 0.905E-12 0.219E-12 0.639E-12 -.560E-12 -.326E-12 0.206E-11 -.556E-12 0.585E-13 -.242E-12 -.310E-24 0.000E+00 0.207E-24 -.182E-12 -.215E-13 -.366E-12 0.159E+01 0.184E+01 0.551E+00 -.163E+01 -.163E+01 -.837E+00 0.371E-01 -.271E+00 0.215E+00 -.285E-03 0.287E-03 0.133E-02 -.159E+01 0.184E+01 -.551E+00 0.163E+01 -.163E+01 0.837E+00 -.371E-01 -.271E+00 -.215E+00 0.285E-03 0.287E-03 -.133E-02 -.159E+01 -.184E+01 -.551E+00 0.163E+01 0.163E+01 0.837E+00 -.371E-01 0.271E+00 -.215E+00 0.285E-03 -.287E-03 -.133E-02 0.159E+01 -.184E+01 0.551E+00 -.163E+01 0.163E+01 -.837E+00 0.371E-01 0.271E+00 0.215E+00 -.285E-03 -.287E-03 0.133E-02 -.478E+02 0.114E+01 -.311E+01 0.468E+02 -.290E+01 0.279E+01 0.108E+01 0.177E+01 0.308E+00 -.606E-02 0.293E-02 -.105E-02 0.478E+02 0.114E+01 0.311E+01 -.468E+02 -.290E+01 -.279E+01 -.108E+01 0.177E+01 -.308E+00 0.606E-02 0.293E-02 0.105E-02 0.478E+02 -.114E+01 0.311E+01 -.468E+02 0.290E+01 -.279E+01 -.108E+01 -.177E+01 -.308E+00 0.606E-02 -.293E-02 0.105E-02 -.478E+02 -.114E+01 -.311E+01 0.468E+02 0.290E+01 0.279E+01 0.108E+01 -.177E+01 0.308E+00 -.606E-02 -.293E-02 -.105E-02 0.495E+02 -.250E+01 0.384E+01 -.520E+02 0.405E+01 -.315E+01 0.248E+01 -.156E+01 -.720E+00 0.178E-02 -.651E-02 0.176E-02 -.495E+02 -.250E+01 -.384E+01 0.520E+02 0.405E+01 0.315E+01 -.248E+01 -.156E+01 0.720E+00 -.178E-02 -.651E-02 -.176E-02 -.495E+02 0.250E+01 -.384E+01 0.520E+02 -.405E+01 0.315E+01 -.248E+01 0.156E+01 0.720E+00 -.178E-02 0.651E-02 -.176E-02 0.495E+02 0.250E+01 0.384E+01 -.520E+02 -.405E+01 -.315E+01 0.248E+01 0.156E+01 -.720E+00 0.178E-02 0.651E-02 0.176E-02 -.210E+01 -.357E-05 -.517E+02 0.179E+01 -.287E-11 0.519E+02 0.308E+00 0.000E+00 -.199E+00 0.270E-02 0.371E-06 -.639E-03 0.210E+01 0.357E-05 0.517E+02 -.179E+01 0.284E-11 -.519E+02 -.308E+00 0.000E+00 0.199E+00 -.270E-02 -.371E-06 0.639E-03 0.915E+01 -.187E-05 0.562E+02 -.921E+01 -.664E-11 -.567E+02 0.365E-01 0.000E+00 0.443E+00 0.127E-02 0.301E-06 -.578E-02 -.915E+01 0.187E-05 -.562E+02 0.921E+01 0.711E-11 0.567E+02 -.365E-01 0.000E+00 -.443E+00 -.127E-02 -.301E-06 0.578E-02 0.201E+02 -.800E+02 0.318E+02 -.203E+02 0.802E+02 -.322E+02 0.177E+00 -.128E+00 0.382E+00 0.639E-02 0.394E-03 0.101E-02 -.201E+02 -.800E+02 -.318E+02 0.203E+02 0.802E+02 0.322E+02 -.177E+00 -.128E+00 -.382E+00 -.639E-02 0.394E-03 -.101E-02 -.201E+02 0.800E+02 -.318E+02 0.203E+02 -.802E+02 0.322E+02 -.177E+00 0.128E+00 -.382E+00 -.639E-02 -.394E-03 -.101E-02 0.201E+02 0.800E+02 0.318E+02 -.203E+02 -.802E+02 -.322E+02 0.177E+00 0.128E+00 0.382E+00 0.639E-02 -.394E-03 0.101E-02 0.227E+02 -.203E+03 0.113E+03 -.332E+02 0.237E+03 -.136E+03 0.105E+02 -.340E+02 0.229E+02 -.206E-02 0.947E-03 0.264E-02 -.227E+02 -.203E+03 -.113E+03 0.332E+02 0.237E+03 0.136E+03 -.105E+02 -.340E+02 -.229E+02 0.206E-02 0.947E-03 -.264E-02 -.227E+02 0.203E+03 -.113E+03 0.332E+02 -.237E+03 0.136E+03 -.105E+02 0.340E+02 -.229E+02 0.206E-02 -.947E-03 -.264E-02 0.227E+02 0.203E+03 0.113E+03 -.332E+02 -.237E+03 -.136E+03 0.105E+02 0.340E+02 0.229E+02 -.206E-02 -.947E-03 0.264E-02 0.148E+02 0.213E+03 0.115E+03 -.231E+02 -.249E+03 -.139E+03 0.823E+01 0.358E+02 0.238E+02 -.459E-02 -.615E-02 0.541E-02 -.148E+02 0.213E+03 -.115E+03 0.231E+02 -.249E+03 0.139E+03 -.823E+01 0.358E+02 -.238E+02 0.459E-02 -.615E-02 -.541E-02 -.148E+02 -.213E+03 -.115E+03 0.231E+02 0.249E+03 0.139E+03 -.823E+01 -.358E+02 -.238E+02 0.459E-02 0.615E-02 -.541E-02 0.148E+02 -.213E+03 0.115E+03 -.231E+02 0.249E+03 -.139E+03 0.823E+01 -.358E+02 0.238E+02 -.459E-02 0.615E-02 0.541E-02 0.359E+02 0.262E+02 -.223E+03 -.487E+02 -.298E+02 0.264E+03 0.128E+02 0.368E+01 -.402E+02 -.718E-02 -.294E-02 -.444E-02 -.359E+02 0.262E+02 0.223E+03 0.487E+02 -.298E+02 -.264E+03 -.128E+02 0.368E+01 0.402E+02 0.718E-02 -.294E-02 0.444E-02 -.359E+02 -.262E+02 0.223E+03 0.487E+02 0.298E+02 -.264E+03 -.128E+02 -.368E+01 0.402E+02 0.718E-02 0.294E-02 0.444E-02 0.359E+02 -.262E+02 -.223E+03 -.487E+02 0.298E+02 0.264E+03 0.128E+02 -.368E+01 -.402E+02 -.718E-02 0.294E-02 -.444E-02 -.932E+01 -.203E+03 0.945E+02 0.131E+01 0.238E+03 -.111E+03 0.806E+01 -.352E+02 0.160E+02 -.954E-02 -.380E-03 -.341E-02 0.932E+01 -.203E+03 -.945E+02 -.131E+01 0.238E+03 0.111E+03 -.806E+01 -.352E+02 -.160E+02 0.954E-02 -.380E-03 0.340E-02 0.932E+01 0.203E+03 -.945E+02 -.131E+01 -.238E+03 0.111E+03 -.806E+01 0.352E+02 -.160E+02 0.954E-02 0.380E-03 0.341E-02 -.932E+01 0.203E+03 0.945E+02 0.131E+01 -.238E+03 -.111E+03 0.806E+01 0.352E+02 0.160E+02 -.954E-02 0.380E-03 -.340E-02 0.131E+02 0.198E+03 0.922E+02 -.226E+02 -.231E+03 -.107E+03 0.957E+01 0.330E+02 0.147E+02 0.594E-02 0.665E-02 0.109E-02 -.131E+02 0.198E+03 -.922E+02 0.226E+02 -.231E+03 0.107E+03 -.957E+01 0.330E+02 -.147E+02 -.594E-02 0.665E-02 -.109E-02 -.131E+02 -.198E+03 -.922E+02 0.226E+02 0.231E+03 0.107E+03 -.957E+01 -.330E+02 -.147E+02 -.594E-02 -.665E-02 -.109E-02 0.131E+02 -.198E+03 0.922E+02 -.226E+02 0.231E+03 -.107E+03 0.957E+01 -.330E+02 0.147E+02 0.594E-02 -.665E-02 0.109E-02 0.237E+02 -.324E+02 -.204E+03 -.354E+02 0.375E+02 0.242E+03 0.116E+02 -.505E+01 -.376E+02 0.489E-02 -.270E-02 0.210E-02 -.237E+02 -.324E+02 0.204E+03 0.354E+02 0.375E+02 -.242E+03 -.116E+02 -.505E+01 0.376E+02 -.489E-02 -.270E-02 -.210E-02 -.237E+02 0.324E+02 0.204E+03 0.354E+02 -.375E+02 -.242E+03 -.116E+02 0.505E+01 0.376E+02 -.489E-02 0.270E-02 -.210E-02 0.237E+02 0.324E+02 -.204E+03 -.354E+02 -.375E+02 0.242E+03 0.116E+02 0.505E+01 -.376E+02 0.489E-02 0.270E-02 0.210E-02 -.241E+03 -.508E+02 -.583E+01 0.281E+03 0.576E+02 0.967E+01 -.402E+02 -.674E+01 -.383E+01 0.494E-02 -.116E-02 -.192E-02 0.241E+03 -.508E+02 0.583E+01 -.281E+03 0.576E+02 -.967E+01 0.402E+02 -.674E+01 0.383E+01 -.494E-02 -.116E-02 0.192E-02 0.241E+03 0.508E+02 0.583E+01 -.281E+03 -.576E+02 -.967E+01 0.402E+02 0.674E+01 0.383E+01 -.494E-02 0.116E-02 0.192E-02 -.241E+03 0.508E+02 -.583E+01 0.281E+03 -.576E+02 0.967E+01 -.402E+02 0.674E+01 -.383E+01 0.494E-02 0.116E-02 -.192E-02 -.274E+03 0.174E+02 0.905E+01 0.321E+03 -.189E+02 -.888E+01 -.470E+02 0.146E+01 -.180E+00 -.728E-02 -.784E-04 -.288E-02 0.274E+03 0.174E+02 -.905E+01 -.321E+03 -.189E+02 0.888E+01 0.470E+02 0.146E+01 0.180E+00 0.728E-02 -.787E-04 0.288E-02 0.274E+03 -.174E+02 -.905E+01 -.321E+03 0.189E+02 0.888E+01 0.470E+02 -.146E+01 0.180E+00 0.728E-02 0.784E-04 0.288E-02 -.274E+03 -.174E+02 0.905E+01 0.321E+03 0.189E+02 -.888E+01 -.470E+02 -.146E+01 -.180E+00 -.728E-02 0.787E-04 -.288E-02 0.354E+01 -.846E-05 -.974E+02 -.269E+02 -.775E-12 0.686E+02 0.233E+02 0.000E+00 0.287E+02 0.179E-01 0.715E-07 -.581E-02 -.354E+01 0.846E-05 0.974E+02 0.269E+02 0.153E-11 -.686E+02 -.233E+02 0.000E+00 -.287E+02 -.179E-01 -.715E-07 0.581E-02 0.856E+01 0.361E-05 -.102E+03 -.131E+02 0.101E-10 0.690E+02 0.447E+01 0.000E+00 0.333E+02 0.211E-01 -.479E-08 -.208E-01 -.856E+01 -.361E-05 0.102E+03 0.131E+02 -.328E-11 -.690E+02 -.447E+01 0.000E+00 -.333E+02 -.211E-01 0.479E-08 0.208E-01 0.227E+02 0.573E+02 -.653E+01 -.267E+02 -.228E+02 -.136E+01 0.400E+01 -.345E+02 0.787E+01 -.180E-02 0.137E-02 -.619E-03 -.227E+02 0.573E+02 0.653E+01 0.267E+02 -.228E+02 0.136E+01 -.400E+01 -.345E+02 -.787E+01 0.180E-02 0.137E-02 0.620E-03 -.227E+02 -.573E+02 0.653E+01 0.267E+02 0.228E+02 0.136E+01 -.400E+01 0.345E+02 -.787E+01 0.180E-02 -.137E-02 0.619E-03 0.227E+02 -.573E+02 -.653E+01 -.267E+02 0.228E+02 -.136E+01 0.400E+01 0.345E+02 0.787E+01 -.180E-02 -.137E-02 -.620E-03 0.525E+01 -.954E+02 0.153E+03 -.337E+02 0.820E+02 -.180E+03 0.285E+02 0.134E+02 0.268E+02 0.775E-02 0.441E-03 0.112E-01 -.525E+01 -.954E+02 -.153E+03 0.337E+02 0.820E+02 0.180E+03 -.285E+02 0.134E+02 -.268E+02 -.775E-02 0.442E-03 -.112E-01 -.525E+01 0.954E+02 -.153E+03 0.337E+02 -.820E+02 0.180E+03 -.285E+02 -.134E+02 -.268E+02 -.775E-02 -.441E-03 -.112E-01 0.525E+01 0.954E+02 0.153E+03 -.337E+02 -.820E+02 -.180E+03 0.285E+02 -.134E+02 0.268E+02 0.775E-02 -.442E-03 0.112E-01 -.140E+02 0.596E+02 0.126E+03 -.548E+01 -.305E+02 -.143E+03 0.195E+02 -.291E+02 0.173E+02 0.105E-01 0.665E-04 -.253E-02 0.140E+02 0.596E+02 -.126E+03 0.548E+01 -.305E+02 0.143E+03 -.195E+02 -.291E+02 -.173E+02 -.105E-01 0.669E-04 0.253E-02 0.140E+02 -.596E+02 -.126E+03 0.548E+01 0.305E+02 0.143E+03 -.195E+02 0.291E+02 -.173E+02 -.105E-01 -.665E-04 0.253E-02 -.140E+02 -.596E+02 0.126E+03 -.548E+01 0.305E+02 -.143E+03 0.195E+02 0.291E+02 0.173E+02 0.105E-01 -.669E-04 -.253E-02 -.168E+02 0.312E+02 -.332E+02 0.358E+02 -.806E+01 0.473E+02 -.190E+02 -.232E+02 -.141E+02 -.337E-02 -.103E-02 -.125E-02 0.168E+02 0.312E+02 0.332E+02 -.358E+02 -.806E+01 -.473E+02 0.190E+02 -.232E+02 0.141E+02 0.337E-02 -.104E-02 0.125E-02 0.168E+02 -.312E+02 0.332E+02 -.358E+02 0.806E+01 -.473E+02 0.190E+02 0.232E+02 0.141E+02 0.337E-02 0.103E-02 0.125E-02 -.168E+02 -.312E+02 -.332E+02 0.358E+02 0.806E+01 0.473E+02 -.190E+02 0.232E+02 -.141E+02 -.337E-02 0.104E-02 -.125E-02 0.304E+02 -.564E-05 -.579E+02 -.588E+02 -.210E-12 0.361E+02 0.285E+02 0.000E+00 0.218E+02 0.366E-02 -.158E-06 -.144E-02 -.304E+02 0.564E-05 0.579E+02 0.588E+02 0.163E-11 -.361E+02 -.285E+02 0.000E+00 -.218E+02 -.366E-02 0.158E-06 0.144E-02 -.726E+02 -.739E-05 -.148E+02 0.803E+02 -.462E-12 0.142E+02 -.768E+01 0.000E+00 0.552E+00 -.114E-02 0.485E-07 -.185E-03 0.726E+02 0.739E-05 0.148E+02 -.803E+02 0.595E-12 -.142E+02 0.768E+01 0.000E+00 -.552E+00 0.114E-02 -.485E-07 0.185E-03 0.913E+01 -.150E-05 -.955E+02 -.105E+02 -.721E-13 0.103E+03 0.138E+01 -.339E-20 -.808E+01 0.345E-03 0.472E-07 0.440E-03 -.913E+01 0.150E-05 0.955E+02 0.105E+02 0.182E-12 -.103E+03 -.138E+01 0.339E-20 0.808E+01 -.345E-03 -.472E-07 -.440E-03 -.510E+02 0.193E-05 -.361E+02 0.575E+02 0.827E-12 0.387E+02 -.654E+01 0.000E+00 -.251E+01 -.137E-03 0.467E-07 -.204E-02 0.510E+02 -.193E-05 0.361E+02 -.575E+02 0.825E-13 -.387E+02 0.654E+01 0.000E+00 0.251E+01 0.137E-03 -.467E-07 0.204E-02 0.486E+02 0.194E-07 -.891E+02 -.534E+02 0.167E-11 0.959E+02 0.493E+01 0.000E+00 -.675E+01 -.642E-03 -.427E-07 -.109E-03 -.486E+02 -.194E-07 0.891E+02 0.534E+02 -.238E-12 -.959E+02 -.493E+01 0.000E+00 0.675E+01 0.642E-03 0.427E-07 0.109E-03 -.377E+02 0.319E+02 -.465E+02 0.424E+02 -.343E+02 0.516E+02 -.462E+01 0.235E+01 -.496E+01 0.371E-04 -.468E-03 -.108E-03 0.377E+02 0.319E+02 0.465E+02 -.424E+02 -.343E+02 -.516E+02 0.462E+01 0.235E+01 0.496E+01 -.371E-04 -.468E-03 0.108E-03 0.377E+02 -.319E+02 0.465E+02 -.424E+02 0.343E+02 -.516E+02 0.462E+01 -.235E+01 0.496E+01 -.371E-04 0.468E-03 0.108E-03 -.377E+02 -.319E+02 -.465E+02 0.424E+02 0.343E+02 0.516E+02 -.462E+01 -.235E+01 -.496E+01 0.371E-04 0.468E-03 -.108E-03 0.443E+02 0.667E+02 0.206E+02 -.489E+02 -.729E+02 -.229E+02 0.460E+01 0.612E+01 0.218E+01 -.415E-03 -.523E-03 -.100E-03 -.443E+02 0.667E+02 -.206E+02 0.489E+02 -.729E+02 0.229E+02 -.460E+01 0.612E+01 -.218E+01 0.414E-03 -.523E-03 0.100E-03 -.443E+02 -.667E+02 -.206E+02 0.489E+02 0.729E+02 0.229E+02 -.460E+01 -.612E+01 -.218E+01 0.415E-03 0.523E-03 0.100E-03 0.443E+02 -.667E+02 0.206E+02 -.489E+02 0.729E+02 -.229E+02 0.460E+01 -.612E+01 0.218E+01 -.414E-03 0.523E-03 -.100E-03 -.689E+02 -.220E+02 0.309E+02 0.764E+02 0.223E+02 -.327E+02 -.741E+01 -.285E+00 0.176E+01 -.752E-03 0.400E-04 0.120E-02 0.689E+02 -.220E+02 -.309E+02 -.764E+02 0.223E+02 0.327E+02 0.741E+01 -.285E+00 -.176E+01 0.752E-03 0.401E-04 -.120E-02 0.689E+02 0.220E+02 -.309E+02 -.764E+02 -.223E+02 0.327E+02 0.741E+01 0.285E+00 -.176E+01 0.752E-03 -.400E-04 -.120E-02 -.689E+02 0.220E+02 0.309E+02 0.764E+02 -.223E+02 -.327E+02 -.741E+01 0.285E+00 0.176E+01 -.752E-03 -.401E-04 0.120E-02 -.213E+00 -.478E+02 -.286E+02 -.713E+00 0.521E+02 0.354E+02 0.960E+00 -.431E+01 -.679E+01 0.576E-03 -.554E-03 0.105E-02 0.213E+00 -.478E+02 0.286E+02 0.713E+00 0.521E+02 -.354E+02 -.960E+00 -.431E+01 0.679E+01 -.576E-03 -.554E-03 -.105E-02 0.213E+00 0.478E+02 0.286E+02 0.713E+00 -.521E+02 -.354E+02 -.960E+00 0.431E+01 0.679E+01 -.576E-03 0.554E-03 -.105E-02 -.213E+00 0.478E+02 -.286E+02 -.713E+00 -.521E+02 0.354E+02 0.960E+00 0.431E+01 -.679E+01 0.576E-03 0.554E-03 0.105E-02 -.668E+02 0.400E+02 0.384E+02 0.737E+02 -.432E+02 -.413E+02 -.695E+01 0.318E+01 0.280E+01 -.744E-04 0.160E-03 -.258E-04 0.668E+02 0.400E+02 -.384E+02 -.737E+02 -.432E+02 0.413E+02 0.695E+01 0.318E+01 -.280E+01 0.745E-04 0.160E-03 0.258E-04 0.668E+02 -.400E+02 -.384E+02 -.737E+02 0.432E+02 0.413E+02 0.695E+01 -.318E+01 -.280E+01 0.744E-04 -.160E-03 0.258E-04 -.668E+02 -.400E+02 0.384E+02 0.737E+02 0.432E+02 -.413E+02 -.695E+01 -.318E+01 0.280E+01 -.745E-04 -.160E-03 -.258E-04 0.147E+02 0.510E+02 -.264E+02 -.175E+02 -.560E+02 0.321E+02 0.275E+01 0.501E+01 -.581E+01 0.892E-03 0.914E-04 -.212E-03 -.147E+02 0.510E+02 0.264E+02 0.175E+02 -.560E+02 -.321E+02 -.275E+01 0.501E+01 0.581E+01 -.892E-03 0.914E-04 0.212E-03 -.147E+02 -.510E+02 0.264E+02 0.175E+02 0.560E+02 -.321E+02 -.275E+01 -.501E+01 0.581E+01 -.892E-03 -.914E-04 0.212E-03 0.147E+02 -.510E+02 -.264E+02 -.175E+02 0.560E+02 0.321E+02 0.275E+01 -.501E+01 -.581E+01 0.892E-03 -.914E-04 -.212E-03 -.652E+01 0.801E+02 -.231E+01 0.763E+01 -.878E+02 0.164E+01 -.111E+01 0.769E+01 0.684E+00 -.328E-04 0.229E-03 0.336E-03 0.652E+01 0.801E+02 0.231E+01 -.763E+01 -.878E+02 -.164E+01 0.111E+01 0.769E+01 -.684E+00 0.327E-04 0.229E-03 -.336E-03 0.652E+01 -.801E+02 0.231E+01 -.763E+01 0.878E+02 -.164E+01 0.111E+01 -.769E+01 -.684E+00 0.328E-04 -.229E-03 -.336E-03 -.652E+01 -.801E+02 -.231E+01 0.763E+01 0.878E+02 0.164E+01 -.111E+01 -.769E+01 0.684E+00 -.327E-04 -.229E-03 0.336E-03 0.433E+02 -.815E+01 0.196E+02 -.499E+02 0.972E+01 -.236E+02 0.659E+01 -.151E+01 0.391E+01 0.655E-04 -.606E-05 0.420E-03 -.433E+02 -.815E+01 -.196E+02 0.499E+02 0.972E+01 0.236E+02 -.659E+01 -.151E+01 -.391E+01 -.655E-04 -.613E-05 -.420E-03 -.433E+02 0.815E+01 -.196E+02 0.499E+02 -.972E+01 0.236E+02 -.659E+01 0.151E+01 -.391E+01 -.655E-04 0.606E-05 -.420E-03 0.433E+02 0.815E+01 0.196E+02 -.499E+02 -.972E+01 -.236E+02 0.659E+01 0.151E+01 0.391E+01 0.655E-04 0.613E-05 0.420E-03 -.582E+02 -.395E-05 0.166E+02 0.652E+02 -.230E-12 -.192E+02 -.698E+01 0.000E+00 0.261E+01 0.137E-04 0.248E-07 -.337E-03 0.582E+02 0.395E-05 -.166E+02 -.652E+02 0.307E-12 0.192E+02 0.698E+01 0.000E+00 -.261E+01 -.137E-04 -.248E-07 0.337E-03 0.996E+01 0.759E-06 -.806E+02 -.101E+02 0.151E-12 0.888E+02 0.121E+00 -.169E-20 -.812E+01 0.405E-03 -.182E-07 -.782E-04 -.996E+01 -.759E-06 0.806E+02 0.101E+02 0.417E-12 -.888E+02 -.121E+00 0.169E-20 0.812E+01 -.405E-03 0.182E-07 0.782E-04 ----------------------------------------------------------------------------------------------- 0.135E-11 -.180E-09 -.333E-10 -.959E-13 0.412E-12 0.171E-12 -.266E-14 0.355E-14 0.178E-13 0.397E-11 0.178E-10 0.287E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25901 0.00000 3.91771 -0.038601 0.000000 -0.009841 5.43444 0.00000 5.41142 0.038601 0.000000 0.009841 2.94613 0.00000 8.75223 -0.020065 0.000000 -0.022749 15.74732 0.00000 0.57690 0.020065 0.000000 0.022749 22.63548 5.03117 7.84333 -0.005709 -0.013402 -0.012141 15.61614 5.03117 1.35745 0.005709 -0.013402 0.012141 5.83706 3.09385 1.42162 0.005709 0.013402 0.012141 12.85639 3.09385 7.90750 -0.005709 0.013402 -0.012141 9.34673 0.00000 4.66456 -0.000000 0.000000 0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.45718 4.06251 4.69665 -0.000000 0.000000 0.000000 14.23627 4.06251 4.63248 -0.000000 0.000000 0.000000 19.34740 4.04969 2.23724 -0.012054 -0.077095 -0.073651 18.90422 4.04969 6.96355 0.012054 -0.077095 0.073651 9.12514 4.07533 7.02772 0.012054 0.077095 0.073651 9.56831 4.07533 2.30141 -0.012054 0.077095 -0.073651 21.01826 5.38469 4.75991 0.059702 0.020399 -0.028441 17.23336 5.38469 4.44087 -0.059702 0.020399 0.028441 7.45428 2.74033 4.50504 -0.059702 -0.020399 0.028441 11.23917 2.74033 4.82408 0.059702 -0.020399 -0.028441 16.76052 2.73950 9.19627 0.071032 -0.019521 -0.029710 21.49110 2.73950 0.00451 -0.071032 -0.019521 0.029710 11.71202 5.38552 0.06868 -0.071032 0.019521 0.029710 6.98143 5.38552 9.26044 0.071032 0.019521 -0.029710 3.87159 0.00000 2.51650 -0.002323 0.000000 0.019420 14.82187 0.00000 6.81262 0.002323 0.000000 -0.019420 2.11733 0.00000 5.68348 -0.017754 0.000000 -0.041456 16.57612 0.00000 3.64564 0.017754 0.000000 0.041456 22.98013 6.33561 1.17331 -0.034282 0.004556 0.002030 15.27148 6.33561 8.02748 0.034282 0.004556 -0.002030 5.49240 1.78940 8.09165 0.034282 -0.004556 -0.002030 13.20105 1.78940 1.23748 -0.034282 -0.004556 0.002030 20.16157 3.79776 8.54096 -0.083294 0.046594 0.026583 18.09005 3.79776 0.65982 0.083294 0.046594 -0.026583 8.31097 4.32725 0.72399 0.083294 -0.046594 -0.026583 10.38249 4.32725 8.60513 -0.083294 -0.046594 0.026583 20.61969 4.30936 3.83703 -0.055787 0.056990 0.016769 17.63193 4.30936 5.36375 0.055787 0.056990 -0.016769 7.85285 3.81566 5.42792 0.055787 -0.056990 -0.016769 10.84061 3.81566 3.90120 -0.055787 -0.056990 0.016769 20.45574 5.13914 6.10863 0.003483 0.032062 -0.060184 17.79588 5.13914 3.09215 -0.003483 0.032062 0.060184 8.01680 2.98588 3.15632 -0.003483 -0.032062 0.060184 10.67666 2.98588 6.17280 0.003483 -0.032062 -0.060184 20.57054 6.71826 4.24857 -0.016503 -0.034626 -0.065861 17.68108 6.71826 4.95221 0.016503 -0.034626 0.065861 7.90200 1.40675 5.01638 0.016503 0.034626 0.065861 10.79145 1.40675 4.31274 -0.016503 0.034626 -0.065861 20.09666 1.40705 9.00892 0.035262 -0.054888 -0.024005 18.15496 1.40705 0.19186 -0.035262 -0.054888 0.024005 8.37588 6.71797 0.25603 -0.035262 0.054888 0.024005 10.31757 6.71797 9.07309 0.035262 0.054888 -0.024005 20.97810 3.02263 1.38349 -0.038223 -0.014687 -0.021202 17.27352 3.02263 7.81729 0.038223 -0.014687 0.021202 7.49444 5.10239 7.88146 0.038223 0.014687 0.021202 11.19901 5.10239 1.44766 -0.038223 0.014687 -0.021202 22.50769 5.45647 4.85828 -0.050355 0.012353 0.001641 15.74393 5.45647 4.34251 0.050355 0.012353 -0.001641 5.96485 2.66855 4.40668 0.050355 -0.012353 -0.001641 12.72860 2.66855 4.92245 -0.050355 -0.012353 0.001641 3.40194 2.68773 0.13542 0.056651 -0.053584 0.007414 15.29152 2.68773 9.19370 -0.056651 -0.053584 -0.007414 25.07060 5.43728 9.12953 -0.056651 0.053584 -0.007414 13.18102 5.43728 0.07125 0.056651 0.053584 0.007414 0.75458 0.00000 2.21544 -0.012121 0.000000 -0.072163 17.93887 0.00000 7.11368 0.012121 0.000000 0.072163 9.74983 0.00000 6.69615 0.011820 0.000000 -0.014932 8.94362 0.00000 2.63297 -0.011820 0.000000 0.014932 3.53953 2.84487 6.12465 -0.031735 0.041331 -0.048794 15.15393 2.84487 3.20447 0.031735 0.041331 0.048794 24.93301 5.28015 3.14030 0.031735 -0.041331 0.048794 13.31861 5.28015 6.06048 -0.031735 -0.041331 -0.048794 19.96170 5.87049 1.47216 0.113847 0.003956 0.089401 18.28992 5.87049 7.72863 -0.113847 0.003956 -0.089401 8.51084 2.25453 7.79280 -0.113847 -0.003956 -0.089401 10.18261 2.25453 1.53633 0.113847 -0.003956 0.089401 19.37944 2.18557 6.21166 0.050277 0.000303 -0.030537 18.87218 2.18557 2.98913 -0.050277 0.000303 0.030537 9.09310 5.93945 3.05330 -0.050277 -0.000303 0.030537 9.60035 5.93945 6.27583 0.050277 -0.000303 -0.030537 3.54653 2.99949 3.21681 -0.010108 -0.038858 -0.059582 15.14692 2.99949 6.11232 0.010108 -0.038858 0.059582 24.92600 5.12552 6.04815 0.010108 0.038858 0.059582 13.32562 5.12552 3.15264 -0.010108 0.038858 -0.059582 12.03421 0.00000 7.89210 0.058764 0.000000 0.046410 6.65924 0.00000 1.43702 -0.058764 0.000000 -0.046410 1.74567 0.00000 2.15957 -0.001162 0.000000 -0.061633 16.94778 0.00000 7.16956 0.001162 0.000000 0.061633 0.59513 0.00000 3.18356 0.021412 0.000000 -0.087388 18.09833 0.00000 6.14557 -0.021412 0.000000 0.087388 10.68437 0.00000 7.07582 -0.037320 0.000000 0.006492 8.00909 0.00000 2.25330 0.037320 0.000000 -0.006492 9.17760 0.00000 7.48469 0.080990 0.000000 -0.024246 9.51585 0.00000 1.84443 -0.080990 0.000000 0.024246 4.17851 2.49287 6.81219 0.083561 -0.035640 0.101813 14.51495 2.49287 2.51694 -0.083561 -0.035640 -0.101813 24.29403 5.63215 2.45277 -0.083561 0.035640 -0.101813 13.95759 5.63215 6.74802 0.083561 0.035640 0.101813 2.98354 2.07607 5.86433 -0.009838 -0.051214 -0.048100 15.70992 2.07607 3.46479 0.009838 -0.051214 0.048100 25.48900 6.04895 3.40062 0.009838 0.051214 0.048100 12.76262 6.04895 5.80016 -0.009838 0.051214 -0.048100 20.93331 5.91589 1.26832 -0.015332 -0.035396 -0.050243 17.31831 5.91589 7.93246 0.015332 -0.035396 0.050243 7.53923 2.20913 7.99663 0.015332 0.035396 0.050243 11.15422 2.20913 1.33249 -0.015332 0.035396 -0.050243 19.86940 6.39542 2.29777 0.040639 -0.012306 -0.008619 18.38222 6.39542 6.90301 -0.040639 -0.012306 0.008619 8.60313 1.72960 6.96718 -0.040639 0.012306 0.008619 10.09032 1.72960 2.36194 0.040639 0.012306 -0.008619 20.22035 1.79562 5.89459 0.013220 0.043796 -0.068441 18.03127 1.79562 3.30620 -0.013220 0.043796 0.068441 8.25218 6.32939 3.37037 -0.013220 -0.043796 0.068441 10.44127 6.32939 5.95876 0.013220 -0.043796 -0.068441 19.06959 1.56937 6.90940 -0.045239 0.038223 -0.029639 19.18203 1.56937 2.29138 0.045239 0.038223 0.029639 9.40294 6.55564 2.35555 0.045239 -0.038223 0.029639 9.29051 6.55564 6.97357 -0.045239 -0.038223 -0.029639 3.67868 2.02542 3.12376 0.029419 0.006423 0.021919 15.01477 2.02542 6.20536 -0.029419 0.006423 -0.021919 24.79386 6.09960 6.14119 -0.029419 -0.006423 -0.021919 13.45776 6.09960 3.05959 0.029419 -0.006423 0.021919 22.26843 3.17592 2.58813 -0.044279 0.076093 -0.020592 15.98319 3.17592 6.61265 0.044279 0.076093 0.020592 6.20411 4.94910 6.67682 0.044279 -0.076093 0.020592 12.48935 4.94910 2.65230 -0.044279 -0.076093 -0.020592 12.97423 0.00000 7.57060 -0.001767 0.000000 -0.013553 5.71923 0.00000 1.75852 0.001767 0.000000 0.013553 12.04571 0.00000 8.87360 -0.058871 0.000000 0.012481 6.64774 0.00000 0.45552 0.058871 0.000000 -0.012481 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4013674716 eV energy without entropy= -688.4013674716 energy(sigma->0) = -688.40136747 d Force = 0.1962628E-01[ 0.129E-01, 0.264E-01] d Energy = 0.2105804E-01-0.143E-02 d Force =-0.4733287E+01[-0.474E+01,-0.473E+01] d Ewald =-0.3487644E+01-0.125E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.021058 1 .order -0.020881 -0.027937 -0.013826 (g-gl).g = 0.569E-01 g.g = 0.661E-01 gl.gl = 0.683E-01 g(Force) = 0.647E-01 g(Stress)= 0.140E-02 ortho = 0.511E-02 gamma = 0.83408 trial = 0.39728 opt step = 0.73883 (harmonic = 0.78655) maximal distance =0.03161178 next E = -688.407423 (d E = -0.02711) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6072891E-02 (-0.5699357E+00) number of electron 559.9999953 magnetization augmentation part 35.1595869 magnetization free energy = -0.676018869662E+03 energy without entropy= -0.676018869662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1067975E-01 (-0.1306781E-01) number of electron 559.9999953 magnetization augmentation part 35.1555411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9883 0.9883 free energy = -0.676029549410E+03 energy without entropy= -0.676029549410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1066568E-02 (-0.2862117E-03) number of electron 559.9999953 magnetization augmentation part 35.1553305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4970 1.0577 1.9362 free energy = -0.676028482842E+03 energy without entropy= -0.676028482842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2032750E-03 (-0.1879561E-03) number of electron 559.9999953 magnetization augmentation part 35.1562524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4421 2.2944 1.0159 1.0159 free energy = -0.676028279567E+03 energy without entropy= -0.676028279567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.6174894E-05 (-0.3091854E-04) number of electron 559.9999953 magnetization augmentation part 35.1560609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3730 2.4750 0.8340 1.0916 1.0916 free energy = -0.676028285742E+03 energy without entropy= -0.676028285742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1665576E-05 (-0.5593807E-05) number of electron 559.9999953 magnetization augmentation part 35.1560609 magnetization free energy = -0.676028287408E+03 energy without entropy= -0.676028287408E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3237 2 -35.3237 3 -35.0518 4 -35.0518 5 -34.8741 6 -34.8741 7 -34.8741 8 -34.8741 9 -39.0232 10 -39.6534 11 -38.8478 12 -38.8478 13 -38.7916 14 -38.7916 15 -38.7916 16 -38.7916 17 -94.9600 18 -94.9600 19 -94.9600 20 -94.9600 21 -94.7481 22 -94.7481 23 -94.7481 24 -94.7481 25 -93.8906 26 -93.8906 27 -93.5357 28 -93.5357 29 -93.1917 30 -93.1917 31 -93.1917 32 -93.1917 33 -74.2910 34 -74.2910 35 -74.2910 36 -74.2910 37 -74.4269 38 -74.4269 39 -74.4269 40 -74.4269 41 -74.4779 42 -74.4779 43 -74.4779 44 -74.4779 45 -74.6166 46 -74.6166 47 -74.6166 48 -74.6166 49 -74.4895 50 -74.4895 51 -74.4895 52 -74.4895 53 -74.3898 54 -74.3898 55 -74.3898 56 -74.3898 57 -74.5282 58 -74.5282 59 -74.5282 60 -74.5282 61 -74.1009 62 -74.1009 63 -74.1009 64 -74.1009 65 -75.6341 66 -75.6341 67 -75.1027 68 -75.1027 69 -75.1121 70 -75.1121 71 -75.1121 72 -75.1121 73 -74.7076 74 -74.7076 75 -74.7076 76 -74.7076 77 -75.0318 78 -75.0318 79 -75.0318 80 -75.0318 81 -74.9339 82 -74.9339 83 -74.9339 84 -74.9339 85 -75.0883 86 -75.0883 87 -38.8710 88 -38.8710 89 -39.4068 90 -39.4068 91 -38.0362 92 -38.0362 93 -39.1880 94 -39.1880 95 -38.2326 96 -38.2326 97 -38.2326 98 -38.2326 99 -38.7418 100 -38.7418 101 -38.7418 102 -38.7418 103 -37.9986 104 -37.9985 105 -37.9986 106 -37.9985 107 -38.4883 108 -38.4883 109 -38.4883 110 -38.4883 111 -38.6926 112 -38.6927 113 -38.6926 114 -38.6927 115 -38.7327 116 -38.7327 117 -38.7327 118 -38.7327 119 -38.5189 120 -38.5189 121 -38.5189 122 -38.5189 123 -38.1650 124 -38.1649 125 -38.1650 126 -38.1649 127 -38.5456 128 -38.5456 129 -38.7229 130 -38.7229 E-fermi : -0.1876 XC(G=0): -8.6169 alpha+bet : -7.8433 Fermi energy: -0.1876126225 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0462 2.00000 2 -28.0462 2.00000 3 -27.7902 2.00000 4 -27.7901 2.00000 5 -27.6104 2.00000 6 -27.6104 2.00000 7 -27.6035 2.00000 8 -27.6034 2.00000 9 -23.3972 2.00000 10 -23.3871 2.00000 11 -23.3299 2.00000 12 -23.3267 2.00000 13 -23.1995 2.00000 14 -23.1925 2.00000 15 -23.1408 2.00000 16 -23.1349 2.00000 17 -20.3769 2.00000 18 -20.3667 2.00000 19 -20.0713 2.00000 20 -20.0543 2.00000 21 -19.8359 2.00000 22 -19.8319 2.00000 23 -19.7968 2.00000 24 -19.7788 2.00000 25 -19.7484 2.00000 26 -19.7385 2.00000 27 -19.7016 2.00000 28 -19.6977 2.00000 29 -19.6414 2.00000 30 -19.6311 2.00000 31 -19.6193 2.00000 32 -19.6165 2.00000 33 -19.5906 2.00000 34 -19.5847 2.00000 35 -19.4942 2.00000 36 -19.4730 2.00000 37 -19.3381 2.00000 38 -19.3366 2.00000 39 -19.2420 2.00000 40 -19.2142 2.00000 41 -19.1787 2.00000 42 -19.1648 2.00000 43 -19.1253 2.00000 44 -19.1225 2.00000 45 -19.1209 2.00000 46 -19.1168 2.00000 47 -19.0880 2.00000 48 -19.0703 2.00000 49 -19.0623 2.00000 50 -19.0432 2.00000 51 -19.0104 2.00000 52 -19.0037 2.00000 53 -18.9837 2.00000 54 -18.9582 2.00000 55 -18.9152 2.00000 56 -18.9100 2.00000 57 -18.9056 2.00000 58 -18.8913 2.00000 59 -18.8775 2.00000 60 -18.8742 2.00000 61 -18.8607 2.00000 62 -18.8468 2.00000 63 -13.5622 2.00000 64 -13.5610 2.00000 65 -13.0837 2.00000 66 -13.0834 2.00000 67 -12.9453 2.00000 68 -12.9430 2.00000 69 -12.8125 2.00000 70 -12.8111 2.00000 71 -11.5662 2.00000 72 -11.5660 2.00000 73 -11.5451 2.00000 74 -11.5430 2.00000 75 -11.5205 2.00000 76 -11.5205 2.00000 77 -11.3291 2.00000 78 -11.3279 2.00000 79 -11.2923 2.00000 80 -11.2888 2.00000 81 -11.2823 2.00000 82 -11.2808 2.00000 83 -11.2053 2.00000 84 -11.1988 2.00000 85 -11.1616 2.00000 86 -11.1561 2.00000 87 -11.1262 2.00000 88 -11.1242 2.00000 89 -11.1095 2.00000 90 -11.1077 2.00000 91 -11.1077 2.00000 92 -11.1039 2.00000 93 -11.0917 2.00000 94 -11.0914 2.00000 95 -9.5062 2.00000 96 -9.3197 2.00000 97 -9.2718 2.00000 98 -9.1668 2.00000 99 -9.0855 2.00000 100 -8.8653 2.00000 101 -8.8431 2.00000 102 -8.7145 2.00000 103 -8.1868 2.00000 104 -8.1604 2.00000 105 -7.9968 2.00000 106 -7.9699 2.00000 107 -7.7816 2.00000 108 -7.7239 2.00000 109 -7.7202 2.00000 110 -7.7077 2.00000 111 -7.6110 2.00000 112 -7.5915 2.00000 113 -7.5440 2.00000 114 -7.5280 2.00000 115 -7.5247 2.00000 116 -7.4856 2.00000 117 -7.4665 2.00000 118 -7.4301 2.00000 119 -7.3664 2.00000 120 -7.3638 2.00000 121 -7.3000 2.00000 122 -7.2804 2.00000 123 -7.1924 2.00000 124 -7.0761 2.00000 125 -7.0266 2.00000 126 -7.0003 2.00000 127 -6.9812 2.00000 128 -6.9250 2.00000 129 -6.8379 2.00000 130 -6.7509 2.00000 131 -6.6351 2.00000 132 -6.6252 2.00000 133 -6.6179 2.00000 134 -6.5914 2.00000 135 -6.5700 2.00000 136 -6.5043 2.00000 137 -6.4576 2.00000 138 -6.3744 2.00000 139 -6.3362 2.00000 140 -6.2626 2.00000 141 -6.2514 2.00000 142 -6.2141 2.00000 143 -6.1382 2.00000 144 -6.1280 2.00000 145 -6.0024 2.00000 146 -5.9834 2.00000 147 -5.8156 2.00000 148 -5.7710 2.00000 149 -5.4921 2.00000 150 -5.4731 2.00000 151 -5.3296 2.00000 152 -5.3284 2.00000 153 -5.3232 2.00000 154 -5.2437 2.00000 155 -4.9749 2.00000 156 -4.8996 2.00000 157 -4.8834 2.00000 158 -4.7166 2.00000 159 -4.6632 2.00000 160 -4.6203 2.00000 161 -4.6166 2.00000 162 -4.4704 2.00000 163 -4.4562 2.00000 164 -4.3605 2.00000 165 -4.2708 2.00000 166 -4.2618 2.00000 167 -4.1100 2.00000 168 -4.0768 2.00000 169 -3.8786 2.00000 170 -3.7274 2.00000 171 -3.6566 2.00000 172 -3.6562 2.00000 173 -3.5471 2.00000 174 -3.5284 2.00000 175 -3.5111 2.00000 176 -3.5044 2.00000 177 -3.4780 2.00000 178 -3.4321 2.00000 179 -3.4259 2.00000 180 -3.4202 2.00000 181 -3.3834 2.00000 182 -3.3281 2.00000 183 -3.2853 2.00000 184 -3.2802 2.00000 185 -3.2668 2.00000 186 -3.2449 2.00000 187 -3.1974 2.00000 188 -3.1419 2.00000 189 -3.1402 2.00000 190 -3.0890 2.00000 191 -3.0328 2.00000 192 -3.0291 2.00000 193 -3.0234 2.00000 194 -2.9951 2.00000 195 -2.9678 2.00000 196 -2.9203 2.00000 197 -2.8679 2.00000 198 -2.8669 2.00000 199 -2.8356 2.00000 200 -2.7927 2.00000 201 -2.7903 2.00000 202 -2.7028 2.00000 203 -2.6378 2.00000 204 -2.6313 2.00000 205 -2.6097 2.00000 206 -2.5822 2.00000 207 -2.5793 2.00000 208 -2.5141 2.00000 209 -2.4715 2.00000 210 -2.4243 2.00000 211 -2.3953 2.00000 212 -2.3360 2.00000 213 -2.3173 2.00000 214 -2.3014 2.00000 215 -2.2640 2.00000 216 -2.2586 2.00000 217 -2.2038 2.00000 218 -2.1773 2.00000 219 -2.0496 2.00000 220 -2.0468 2.00000 221 -2.0230 2.00000 222 -1.9675 2.00000 223 -1.8639 2.00000 224 -1.8351 2.00000 225 -1.8087 2.00000 226 -1.7875 2.00000 227 -1.7785 2.00000 228 -1.7443 2.00000 229 -1.6996 2.00000 230 -1.6935 2.00000 231 -1.6605 2.00000 232 -1.6347 2.00000 233 -1.6063 2.00000 234 -1.5971 2.00000 235 -1.5743 2.00000 236 -1.5179 2.00000 237 -1.4935 2.00000 238 -1.4281 2.00000 239 -1.4048 2.00000 240 -1.3784 2.00000 241 -1.3663 2.00000 242 -1.3415 2.00000 243 -1.2610 2.00000 244 -1.2596 2.00000 245 -1.2207 2.00000 246 -1.1673 2.00000 247 -1.1638 2.00000 248 -1.1402 2.00000 249 -1.1098 2.00000 250 -1.0987 2.00000 251 -1.0634 2.00000 252 -1.0294 2.00000 253 -1.0204 2.00000 254 -1.0193 2.00000 255 -0.9930 2.00000 256 -0.9686 2.00000 257 -0.9625 2.00000 258 -0.9602 2.00000 259 -0.9572 2.00000 260 -0.9180 2.00000 261 -0.9130 2.00000 262 -0.9129 2.00000 263 -0.9079 2.00000 264 -0.8611 2.00000 265 -0.8532 2.00000 266 -0.8525 2.00000 267 -0.8261 2.00000 268 -0.8089 2.00000 269 -0.7858 2.00000 270 -0.7792 2.00000 271 -0.7565 2.00000 272 -0.7356 2.00000 273 -0.7045 2.00000 274 -0.6953 2.00000 275 -0.6199 2.00000 276 -0.5911 2.00000 277 -0.5899 2.00000 278 -0.5853 2.00000 279 -0.4660 2.00000 280 -0.4482 2.00000 281 4.5498 0.00000 282 5.5811 0.00000 283 5.8132 0.00000 284 6.2243 0.00000 285 6.3777 0.00000 286 6.5085 0.00000 287 6.5108 0.00000 288 6.6440 0.00000 289 6.6656 0.00000 290 6.7264 0.00000 291 7.0050 0.00000 292 7.0137 0.00000 293 7.0455 0.00000 294 7.1234 0.00000 295 7.2231 0.00000 296 7.2653 0.00000 297 7.3570 0.00000 298 7.4066 0.00000 299 7.4619 0.00000 300 7.5452 0.00000 301 7.6520 0.00000 302 7.6696 0.00000 303 7.7007 0.00000 304 7.7293 0.00000 305 7.7564 0.00000 306 7.8117 0.00000 307 7.8482 0.00000 308 7.8880 0.00000 309 7.9000 0.00000 310 7.9529 0.00000 311 7.9843 0.00000 312 8.0185 0.00000 313 8.0401 0.00000 314 8.0432 0.00000 315 8.1471 0.00000 316 8.1648 0.00000 317 8.1757 0.00000 318 8.1833 0.00000 319 8.1966 0.00000 320 8.2133 0.00000 321 8.2150 0.00000 322 8.2253 0.00000 323 8.3341 0.00000 324 8.3451 0.00000 325 8.4114 0.00000 326 8.4186 0.00000 327 8.4585 0.00000 328 8.4714 0.00000 329 8.4799 0.00000 330 8.5925 0.00000 331 8.6747 0.00000 332 8.6805 0.00000 333 8.6850 0.00000 334 8.7086 0.00000 335 8.7302 0.00000 336 8.7841 0.00000 337 8.7874 0.00000 338 8.7883 0.00000 339 8.8092 0.00000 340 8.8529 0.00000 341 8.8919 0.00000 342 8.9148 0.00000 343 8.9204 0.00000 344 9.0285 0.00000 345 9.0453 0.00000 346 9.0458 0.00000 347 9.0638 0.00000 348 9.0677 0.00000 349 9.0927 0.00000 350 9.1262 0.00000 351 9.1470 0.00000 352 9.1965 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0462 2.00000 2 -28.0462 2.00000 3 -27.7902 2.00000 4 -27.7902 2.00000 5 -27.6104 2.00000 6 -27.6104 2.00000 7 -27.6035 2.00000 8 -27.6035 2.00000 9 -23.3963 2.00000 10 -23.3880 2.00000 11 -23.3307 2.00000 12 -23.3258 2.00000 13 -23.2000 2.00000 14 -23.1919 2.00000 15 -23.1401 2.00000 16 -23.1356 2.00000 17 -20.3769 2.00000 18 -20.3667 2.00000 19 -20.0713 2.00000 20 -20.0543 2.00000 21 -19.8348 2.00000 22 -19.8339 2.00000 23 -19.7936 2.00000 24 -19.7809 2.00000 25 -19.7449 2.00000 26 -19.7433 2.00000 27 -19.6985 2.00000 28 -19.6969 2.00000 29 -19.6409 2.00000 30 -19.6377 2.00000 31 -19.6198 2.00000 32 -19.6177 2.00000 33 -19.5854 2.00000 34 -19.5853 2.00000 35 -19.4930 2.00000 36 -19.4735 2.00000 37 -19.3393 2.00000 38 -19.3345 2.00000 39 -19.2411 2.00000 40 -19.2192 2.00000 41 -19.1828 2.00000 42 -19.1589 2.00000 43 -19.1245 2.00000 44 -19.1216 2.00000 45 -19.1195 2.00000 46 -19.1182 2.00000 47 -19.0872 2.00000 48 -19.0714 2.00000 49 -19.0646 2.00000 50 -19.0374 2.00000 51 -19.0147 2.00000 52 -19.0033 2.00000 53 -18.9840 2.00000 54 -18.9575 2.00000 55 -18.9141 2.00000 56 -18.9101 2.00000 57 -18.9055 2.00000 58 -18.8925 2.00000 59 -18.8785 2.00000 60 -18.8731 2.00000 61 -18.8612 2.00000 62 -18.8464 2.00000 63 -13.5616 2.00000 64 -13.5615 2.00000 65 -13.0840 2.00000 66 -13.0831 2.00000 67 -12.9446 2.00000 68 -12.9438 2.00000 69 -12.8121 2.00000 70 -12.8113 2.00000 71 -11.5664 2.00000 72 -11.5659 2.00000 73 -11.5445 2.00000 74 -11.5436 2.00000 75 -11.5205 2.00000 76 -11.5204 2.00000 77 -11.3285 2.00000 78 -11.3284 2.00000 79 -11.2916 2.00000 80 -11.2908 2.00000 81 -11.2817 2.00000 82 -11.2810 2.00000 83 -11.2022 2.00000 84 -11.2021 2.00000 85 -11.1587 2.00000 86 -11.1586 2.00000 87 -11.1253 2.00000 88 -11.1252 2.00000 89 -11.1095 2.00000 90 -11.1089 2.00000 91 -11.1055 2.00000 92 -11.1052 2.00000 93 -11.0916 2.00000 94 -11.0915 2.00000 95 -9.4788 2.00000 96 -9.3895 2.00000 97 -9.2422 2.00000 98 -9.1476 2.00000 99 -9.0514 2.00000 100 -8.9318 2.00000 101 -8.8128 2.00000 102 -8.7236 2.00000 103 -8.1868 2.00000 104 -8.1615 2.00000 105 -7.9949 2.00000 106 -7.9680 2.00000 107 -7.7746 2.00000 108 -7.7339 2.00000 109 -7.7141 2.00000 110 -7.7126 2.00000 111 -7.6008 2.00000 112 -7.5957 2.00000 113 -7.5404 2.00000 114 -7.5390 2.00000 115 -7.4944 2.00000 116 -7.4906 2.00000 117 -7.4443 2.00000 118 -7.4407 2.00000 119 -7.3841 2.00000 120 -7.3634 2.00000 121 -7.2852 2.00000 122 -7.2367 2.00000 123 -7.2121 2.00000 124 -7.1248 2.00000 125 -7.0722 2.00000 126 -7.0218 2.00000 127 -7.0001 2.00000 128 -6.9265 2.00000 129 -6.7293 2.00000 130 -6.7117 2.00000 131 -6.7070 2.00000 132 -6.6573 2.00000 133 -6.5880 2.00000 134 -6.5702 2.00000 135 -6.5340 2.00000 136 -6.4913 2.00000 137 -6.4862 2.00000 138 -6.4252 2.00000 139 -6.3211 2.00000 140 -6.2739 2.00000 141 -6.2306 2.00000 142 -6.2268 2.00000 143 -6.1317 2.00000 144 -6.1305 2.00000 145 -6.0074 2.00000 146 -5.9753 2.00000 147 -5.8080 2.00000 148 -5.7803 2.00000 149 -5.4801 2.00000 150 -5.4734 2.00000 151 -5.3413 2.00000 152 -5.3319 2.00000 153 -5.3255 2.00000 154 -5.2453 2.00000 155 -4.9326 2.00000 156 -4.9247 2.00000 157 -4.8368 2.00000 158 -4.7805 2.00000 159 -4.6775 2.00000 160 -4.6107 2.00000 161 -4.5705 2.00000 162 -4.4853 2.00000 163 -4.4642 2.00000 164 -4.3700 2.00000 165 -4.2725 2.00000 166 -4.2639 2.00000 167 -4.1143 2.00000 168 -4.0714 2.00000 169 -3.8880 2.00000 170 -3.7316 2.00000 171 -3.6459 2.00000 172 -3.6427 2.00000 173 -3.5635 2.00000 174 -3.5293 2.00000 175 -3.5183 2.00000 176 -3.5155 2.00000 177 -3.4552 2.00000 178 -3.4488 2.00000 179 -3.4427 2.00000 180 -3.4422 2.00000 181 -3.3576 2.00000 182 -3.3482 2.00000 183 -3.2897 2.00000 184 -3.2564 2.00000 185 -3.2251 2.00000 186 -3.2110 2.00000 187 -3.1876 2.00000 188 -3.1656 2.00000 189 -3.1321 2.00000 190 -3.1213 2.00000 191 -3.0420 2.00000 192 -3.0373 2.00000 193 -3.0191 2.00000 194 -2.9670 2.00000 195 -2.9558 2.00000 196 -2.9317 2.00000 197 -2.9100 2.00000 198 -2.8960 2.00000 199 -2.8365 2.00000 200 -2.7971 2.00000 201 -2.7230 2.00000 202 -2.7083 2.00000 203 -2.6378 2.00000 204 -2.6283 2.00000 205 -2.6062 2.00000 206 -2.6020 2.00000 207 -2.5369 2.00000 208 -2.5212 2.00000 209 -2.4711 2.00000 210 -2.4335 2.00000 211 -2.3707 2.00000 212 -2.3663 2.00000 213 -2.3008 2.00000 214 -2.2843 2.00000 215 -2.2698 2.00000 216 -2.2551 2.00000 217 -2.2117 2.00000 218 -2.2029 2.00000 219 -2.0568 2.00000 220 -2.0364 2.00000 221 -2.0207 2.00000 222 -1.9988 2.00000 223 -1.8532 2.00000 224 -1.8184 2.00000 225 -1.8062 2.00000 226 -1.7748 2.00000 227 -1.7646 2.00000 228 -1.7305 2.00000 229 -1.7145 2.00000 230 -1.6989 2.00000 231 -1.6629 2.00000 232 -1.6543 2.00000 233 -1.6187 2.00000 234 -1.5634 2.00000 235 -1.5559 2.00000 236 -1.5430 2.00000 237 -1.5118 2.00000 238 -1.4323 2.00000 239 -1.4051 2.00000 240 -1.3812 2.00000 241 -1.3428 2.00000 242 -1.3425 2.00000 243 -1.2831 2.00000 244 -1.2708 2.00000 245 -1.2355 2.00000 246 -1.1675 2.00000 247 -1.1442 2.00000 248 -1.1226 2.00000 249 -1.0938 2.00000 250 -1.0901 2.00000 251 -1.0791 2.00000 252 -1.0540 2.00000 253 -1.0344 2.00000 254 -1.0154 2.00000 255 -1.0032 2.00000 256 -0.9754 2.00000 257 -0.9564 2.00000 258 -0.9399 2.00000 259 -0.9349 2.00000 260 -0.9224 2.00000 261 -0.9185 2.00000 262 -0.9063 2.00000 263 -0.8913 2.00000 264 -0.8769 2.00000 265 -0.8424 2.00000 266 -0.8361 2.00000 267 -0.8347 2.00000 268 -0.8127 2.00000 269 -0.7924 2.00000 270 -0.7889 2.00000 271 -0.7494 2.00000 272 -0.7374 2.00000 273 -0.7225 2.00000 274 -0.7007 2.00000 275 -0.6429 2.00000 276 -0.5972 2.00000 277 -0.5855 2.00000 278 -0.5486 2.00000 279 -0.4713 2.00000 280 -0.4574 2.00000 281 4.8739 0.00000 282 5.0619 0.00000 283 5.9331 0.00000 284 6.1081 0.00000 285 6.3734 0.00000 286 6.4464 0.00000 287 6.5210 0.00000 288 6.6322 0.00000 289 6.7263 0.00000 290 6.8920 0.00000 291 6.9790 0.00000 292 7.0756 0.00000 293 7.1977 0.00000 294 7.2002 0.00000 295 7.2569 0.00000 296 7.3161 0.00000 297 7.3410 0.00000 298 7.4443 0.00000 299 7.4796 0.00000 300 7.5195 0.00000 301 7.5611 0.00000 302 7.6156 0.00000 303 7.6774 0.00000 304 7.6849 0.00000 305 7.7218 0.00000 306 7.7825 0.00000 307 7.8466 0.00000 308 7.8875 0.00000 309 7.9123 0.00000 310 7.9248 0.00000 311 7.9690 0.00000 312 8.0059 0.00000 313 8.0487 0.00000 314 8.0683 0.00000 315 8.0690 0.00000 316 8.1317 0.00000 317 8.1340 0.00000 318 8.1846 0.00000 319 8.1986 0.00000 320 8.2156 0.00000 321 8.2592 0.00000 322 8.2669 0.00000 323 8.3880 0.00000 324 8.3928 0.00000 325 8.4242 0.00000 326 8.4390 0.00000 327 8.4421 0.00000 328 8.4624 0.00000 329 8.5233 0.00000 330 8.5253 0.00000 331 8.5543 0.00000 332 8.6176 0.00000 333 8.6844 0.00000 334 8.7002 0.00000 335 8.7241 0.00000 336 8.7353 0.00000 337 8.7715 0.00000 338 8.7984 0.00000 339 8.8491 0.00000 340 8.8662 0.00000 341 8.9023 0.00000 342 8.9099 0.00000 343 8.9559 0.00000 344 8.9822 0.00000 345 9.0156 0.00000 346 9.0629 0.00000 347 9.0820 0.00000 348 9.1364 0.00000 349 9.1371 0.00000 350 9.1545 0.00000 351 9.1644 0.00000 352 9.1732 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0462 2.00000 2 -28.0462 2.00000 3 -27.7902 2.00000 4 -27.7901 2.00000 5 -27.6104 2.00000 6 -27.6104 2.00000 7 -27.6035 2.00000 8 -27.6034 2.00000 9 -23.3954 2.00000 10 -23.3889 2.00000 11 -23.3318 2.00000 12 -23.3248 2.00000 13 -23.2006 2.00000 14 -23.1913 2.00000 15 -23.1395 2.00000 16 -23.1362 2.00000 17 -20.3769 2.00000 18 -20.3668 2.00000 19 -20.0711 2.00000 20 -20.0542 2.00000 21 -19.8354 2.00000 22 -19.8343 2.00000 23 -19.7901 2.00000 24 -19.7835 2.00000 25 -19.7498 2.00000 26 -19.7398 2.00000 27 -19.6964 2.00000 28 -19.6964 2.00000 29 -19.6479 2.00000 30 -19.6357 2.00000 31 -19.6186 2.00000 32 -19.6161 2.00000 33 -19.5889 2.00000 34 -19.5811 2.00000 35 -19.4928 2.00000 36 -19.4739 2.00000 37 -19.3402 2.00000 38 -19.3329 2.00000 39 -19.2397 2.00000 40 -19.2233 2.00000 41 -19.1882 2.00000 42 -19.1520 2.00000 43 -19.1254 2.00000 44 -19.1201 2.00000 45 -19.1191 2.00000 46 -19.1180 2.00000 47 -19.0932 2.00000 48 -19.0687 2.00000 49 -19.0595 2.00000 50 -19.0360 2.00000 51 -19.0196 2.00000 52 -19.0042 2.00000 53 -18.9842 2.00000 54 -18.9567 2.00000 55 -18.9131 2.00000 56 -18.9082 2.00000 57 -18.9059 2.00000 58 -18.8934 2.00000 59 -18.8804 2.00000 60 -18.8725 2.00000 61 -18.8619 2.00000 62 -18.8459 2.00000 63 -13.5620 2.00000 64 -13.5611 2.00000 65 -13.0842 2.00000 66 -13.0829 2.00000 67 -12.9445 2.00000 68 -12.9437 2.00000 69 -12.8130 2.00000 70 -12.8103 2.00000 71 -11.5667 2.00000 72 -11.5658 2.00000 73 -11.5442 2.00000 74 -11.5438 2.00000 75 -11.5206 2.00000 76 -11.5204 2.00000 77 -11.3290 2.00000 78 -11.3279 2.00000 79 -11.2915 2.00000 80 -11.2903 2.00000 81 -11.2819 2.00000 82 -11.2819 2.00000 83 -11.2056 2.00000 84 -11.1981 2.00000 85 -11.1610 2.00000 86 -11.1576 2.00000 87 -11.1265 2.00000 88 -11.1238 2.00000 89 -11.1089 2.00000 90 -11.1085 2.00000 91 -11.1081 2.00000 92 -11.1033 2.00000 93 -11.0917 2.00000 94 -11.0916 2.00000 95 -9.5101 2.00000 96 -9.3053 2.00000 97 -9.2513 2.00000 98 -9.1305 2.00000 99 -9.1161 2.00000 100 -8.9158 2.00000 101 -8.8973 2.00000 102 -8.6418 2.00000 103 -8.1866 2.00000 104 -8.1662 2.00000 105 -7.9979 2.00000 106 -7.9669 2.00000 107 -7.7690 2.00000 108 -7.7365 2.00000 109 -7.7304 2.00000 110 -7.7021 2.00000 111 -7.6261 2.00000 112 -7.5500 2.00000 113 -7.5472 2.00000 114 -7.5366 2.00000 115 -7.4999 2.00000 116 -7.4676 2.00000 117 -7.4613 2.00000 118 -7.4557 2.00000 119 -7.3721 2.00000 120 -7.3632 2.00000 121 -7.2858 2.00000 122 -7.2713 2.00000 123 -7.2319 2.00000 124 -7.0846 2.00000 125 -7.0698 2.00000 126 -7.0153 2.00000 127 -6.9968 2.00000 128 -6.8860 2.00000 129 -6.8399 2.00000 130 -6.7663 2.00000 131 -6.6208 2.00000 132 -6.6062 2.00000 133 -6.5978 2.00000 134 -6.5450 2.00000 135 -6.5311 2.00000 136 -6.5058 2.00000 137 -6.4839 2.00000 138 -6.4624 2.00000 139 -6.3305 2.00000 140 -6.2610 2.00000 141 -6.2347 2.00000 142 -6.2147 2.00000 143 -6.1427 2.00000 144 -6.1244 2.00000 145 -6.0169 2.00000 146 -5.9630 2.00000 147 -5.8010 2.00000 148 -5.7896 2.00000 149 -5.4730 2.00000 150 -5.4649 2.00000 151 -5.3969 2.00000 152 -5.3360 2.00000 153 -5.2766 2.00000 154 -5.2451 2.00000 155 -4.9546 2.00000 156 -4.9048 2.00000 157 -4.8183 2.00000 158 -4.7506 2.00000 159 -4.7429 2.00000 160 -4.5793 2.00000 161 -4.5536 2.00000 162 -4.5477 2.00000 163 -4.4250 2.00000 164 -4.3856 2.00000 165 -4.2888 2.00000 166 -4.2581 2.00000 167 -4.1032 2.00000 168 -4.0724 2.00000 169 -3.8948 2.00000 170 -3.7112 2.00000 171 -3.6585 2.00000 172 -3.6539 2.00000 173 -3.5578 2.00000 174 -3.5432 2.00000 175 -3.5369 2.00000 176 -3.4801 2.00000 177 -3.4621 2.00000 178 -3.4601 2.00000 179 -3.4435 2.00000 180 -3.4308 2.00000 181 -3.3707 2.00000 182 -3.3442 2.00000 183 -3.2753 2.00000 184 -3.2709 2.00000 185 -3.2599 2.00000 186 -3.2031 2.00000 187 -3.1714 2.00000 188 -3.1640 2.00000 189 -3.1373 2.00000 190 -3.1021 2.00000 191 -3.0381 2.00000 192 -3.0175 2.00000 193 -3.0099 2.00000 194 -2.9713 2.00000 195 -2.9581 2.00000 196 -2.9502 2.00000 197 -2.9175 2.00000 198 -2.8792 2.00000 199 -2.7997 2.00000 200 -2.7991 2.00000 201 -2.7264 2.00000 202 -2.6701 2.00000 203 -2.6396 2.00000 204 -2.6294 2.00000 205 -2.6209 2.00000 206 -2.6076 2.00000 207 -2.5957 2.00000 208 -2.4918 2.00000 209 -2.4633 2.00000 210 -2.4421 2.00000 211 -2.4104 2.00000 212 -2.3343 2.00000 213 -2.2877 2.00000 214 -2.2876 2.00000 215 -2.2687 2.00000 216 -2.2552 2.00000 217 -2.2090 2.00000 218 -2.1976 2.00000 219 -2.0655 2.00000 220 -2.0589 2.00000 221 -2.0274 2.00000 222 -1.9480 2.00000 223 -1.8698 2.00000 224 -1.8509 2.00000 225 -1.8229 2.00000 226 -1.7719 2.00000 227 -1.7616 2.00000 228 -1.7440 2.00000 229 -1.7137 2.00000 230 -1.6987 2.00000 231 -1.6557 2.00000 232 -1.6277 2.00000 233 -1.6102 2.00000 234 -1.5635 2.00000 235 -1.5442 2.00000 236 -1.5368 2.00000 237 -1.5246 2.00000 238 -1.4299 2.00000 239 -1.4115 2.00000 240 -1.3627 2.00000 241 -1.3538 2.00000 242 -1.3490 2.00000 243 -1.3268 2.00000 244 -1.2559 2.00000 245 -1.2543 2.00000 246 -1.1596 2.00000 247 -1.1322 2.00000 248 -1.1294 2.00000 249 -1.1061 2.00000 250 -1.0978 2.00000 251 -1.0408 2.00000 252 -1.0351 2.00000 253 -1.0333 2.00000 254 -1.0141 2.00000 255 -0.9915 2.00000 256 -0.9647 2.00000 257 -0.9587 2.00000 258 -0.9445 2.00000 259 -0.9257 2.00000 260 -0.9249 2.00000 261 -0.9191 2.00000 262 -0.9188 2.00000 263 -0.9045 2.00000 264 -0.8764 2.00000 265 -0.8516 2.00000 266 -0.8484 2.00000 267 -0.8266 2.00000 268 -0.8184 2.00000 269 -0.8090 2.00000 270 -0.7649 2.00000 271 -0.7648 2.00000 272 -0.7310 2.00000 273 -0.7189 2.00000 274 -0.7018 2.00000 275 -0.6485 2.00000 276 -0.6115 2.00000 277 -0.5826 2.00000 278 -0.5457 2.00000 279 -0.4606 2.00000 280 -0.4561 2.00000 281 5.0439 0.00000 282 5.2851 0.00000 283 5.3019 0.00000 284 6.0605 0.00000 285 6.3215 0.00000 286 6.4753 0.00000 287 6.7141 0.00000 288 6.7288 0.00000 289 6.7290 0.00000 290 6.8347 0.00000 291 7.0949 0.00000 292 7.0949 0.00000 293 7.2078 0.00000 294 7.2589 0.00000 295 7.2968 0.00000 296 7.3145 0.00000 297 7.4138 0.00000 298 7.4301 0.00000 299 7.4687 0.00000 300 7.4876 0.00000 301 7.4935 0.00000 302 7.6569 0.00000 303 7.6919 0.00000 304 7.7342 0.00000 305 7.7533 0.00000 306 7.7951 0.00000 307 7.8210 0.00000 308 7.8333 0.00000 309 7.8847 0.00000 310 7.9118 0.00000 311 7.9537 0.00000 312 7.9799 0.00000 313 8.0043 0.00000 314 8.0228 0.00000 315 8.1194 0.00000 316 8.1198 0.00000 317 8.1715 0.00000 318 8.1890 0.00000 319 8.2035 0.00000 320 8.2393 0.00000 321 8.2420 0.00000 322 8.3229 0.00000 323 8.3377 0.00000 324 8.3636 0.00000 325 8.4197 0.00000 326 8.4281 0.00000 327 8.4400 0.00000 328 8.5100 0.00000 329 8.5325 0.00000 330 8.5426 0.00000 331 8.6128 0.00000 332 8.6146 0.00000 333 8.6165 0.00000 334 8.6761 0.00000 335 8.6824 0.00000 336 8.6914 0.00000 337 8.7597 0.00000 338 8.7640 0.00000 339 8.8062 0.00000 340 8.8609 0.00000 341 8.8778 0.00000 342 8.9109 0.00000 343 8.9125 0.00000 344 8.9903 0.00000 345 8.9925 0.00000 346 9.0114 0.00000 347 9.0264 0.00000 348 9.0960 0.00000 349 9.1447 0.00000 350 9.1958 0.00000 351 9.2011 0.00000 352 9.2059 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0462 2.00000 2 -28.0462 2.00000 3 -27.7902 2.00000 4 -27.7901 2.00000 5 -27.6104 2.00000 6 -27.6103 2.00000 7 -27.6035 2.00000 8 -27.6034 2.00000 9 -23.3967 2.00000 10 -23.3866 2.00000 11 -23.3296 2.00000 12 -23.3265 2.00000 13 -23.1999 2.00000 14 -23.1929 2.00000 15 -23.1409 2.00000 16 -23.1351 2.00000 17 -20.3735 2.00000 18 -20.3699 2.00000 19 -20.0673 2.00000 20 -20.0584 2.00000 21 -19.8383 2.00000 22 -19.8331 2.00000 23 -19.8158 2.00000 24 -19.7571 2.00000 25 -19.7484 2.00000 26 -19.7381 2.00000 27 -19.7114 2.00000 28 -19.6713 2.00000 29 -19.6453 2.00000 30 -19.6372 2.00000 31 -19.6198 2.00000 32 -19.6176 2.00000 33 -19.5877 2.00000 34 -19.5862 2.00000 35 -19.5168 2.00000 36 -19.4484 2.00000 37 -19.3516 2.00000 38 -19.3201 2.00000 39 -19.2399 2.00000 40 -19.2132 2.00000 41 -19.1790 2.00000 42 -19.1652 2.00000 43 -19.1249 2.00000 44 -19.1240 2.00000 45 -19.1181 2.00000 46 -19.1160 2.00000 47 -19.0838 2.00000 48 -19.0791 2.00000 49 -19.0689 2.00000 50 -19.0382 2.00000 51 -19.0176 2.00000 52 -19.0023 2.00000 53 -18.9830 2.00000 54 -18.9576 2.00000 55 -18.9151 2.00000 56 -18.9099 2.00000 57 -18.9050 2.00000 58 -18.8936 2.00000 59 -18.8811 2.00000 60 -18.8722 2.00000 61 -18.8601 2.00000 62 -18.8465 2.00000 63 -13.5650 2.00000 64 -13.5644 2.00000 65 -13.0776 2.00000 66 -13.0766 2.00000 67 -12.9461 2.00000 68 -12.9435 2.00000 69 -12.8131 2.00000 70 -12.8100 2.00000 71 -11.5673 2.00000 72 -11.5664 2.00000 73 -11.5449 2.00000 74 -11.5436 2.00000 75 -11.5247 2.00000 76 -11.5242 2.00000 77 -11.3270 2.00000 78 -11.3260 2.00000 79 -11.2934 2.00000 80 -11.2896 2.00000 81 -11.2823 2.00000 82 -11.2806 2.00000 83 -11.2067 2.00000 84 -11.1997 2.00000 85 -11.1614 2.00000 86 -11.1558 2.00000 87 -11.1263 2.00000 88 -11.1238 2.00000 89 -11.1095 2.00000 90 -11.1093 2.00000 91 -11.1068 2.00000 92 -11.1037 2.00000 93 -11.0915 2.00000 94 -11.0902 2.00000 95 -9.4246 2.00000 96 -9.2576 2.00000 97 -9.2205 2.00000 98 -9.1932 2.00000 99 -9.0087 2.00000 100 -8.9831 2.00000 101 -8.9630 2.00000 102 -8.7980 2.00000 103 -8.1819 2.00000 104 -8.1671 2.00000 105 -7.9882 2.00000 106 -7.9878 2.00000 107 -7.7757 2.00000 108 -7.7631 2.00000 109 -7.7128 2.00000 110 -7.7087 2.00000 111 -7.6095 2.00000 112 -7.5721 2.00000 113 -7.5433 2.00000 114 -7.5366 2.00000 115 -7.4818 2.00000 116 -7.4617 2.00000 117 -7.4514 2.00000 118 -7.4484 2.00000 119 -7.4482 2.00000 120 -7.3214 2.00000 121 -7.3021 2.00000 122 -7.2784 2.00000 123 -7.1764 2.00000 124 -7.1622 2.00000 125 -7.0475 2.00000 126 -6.9459 2.00000 127 -6.9308 2.00000 128 -6.9149 2.00000 129 -6.7671 2.00000 130 -6.7295 2.00000 131 -6.6718 2.00000 132 -6.6268 2.00000 133 -6.5814 2.00000 134 -6.5462 2.00000 135 -6.5392 2.00000 136 -6.4968 2.00000 137 -6.3948 2.00000 138 -6.3757 2.00000 139 -6.3455 2.00000 140 -6.3447 2.00000 141 -6.3098 2.00000 142 -6.2056 2.00000 143 -6.1938 2.00000 144 -6.1457 2.00000 145 -5.9908 2.00000 146 -5.9812 2.00000 147 -5.8146 2.00000 148 -5.7602 2.00000 149 -5.5035 2.00000 150 -5.4800 2.00000 151 -5.3319 2.00000 152 -5.3012 2.00000 153 -5.2629 2.00000 154 -5.2476 2.00000 155 -4.9980 2.00000 156 -4.9087 2.00000 157 -4.8669 2.00000 158 -4.7329 2.00000 159 -4.6769 2.00000 160 -4.6334 2.00000 161 -4.5737 2.00000 162 -4.4805 2.00000 163 -4.4247 2.00000 164 -4.4103 2.00000 165 -4.2427 2.00000 166 -4.2116 2.00000 167 -4.1310 2.00000 168 -4.1166 2.00000 169 -3.8600 2.00000 170 -3.8317 2.00000 171 -3.6980 2.00000 172 -3.6199 2.00000 173 -3.5744 2.00000 174 -3.5560 2.00000 175 -3.5186 2.00000 176 -3.4825 2.00000 177 -3.4628 2.00000 178 -3.4462 2.00000 179 -3.4186 2.00000 180 -3.4013 2.00000 181 -3.2728 2.00000 182 -3.2691 2.00000 183 -3.2393 2.00000 184 -3.2283 2.00000 185 -3.2204 2.00000 186 -3.2191 2.00000 187 -3.1631 2.00000 188 -3.1386 2.00000 189 -3.1236 2.00000 190 -3.0980 2.00000 191 -3.0887 2.00000 192 -3.0370 2.00000 193 -3.0187 2.00000 194 -2.9878 2.00000 195 -2.9718 2.00000 196 -2.9203 2.00000 197 -2.8941 2.00000 198 -2.8909 2.00000 199 -2.8737 2.00000 200 -2.8106 2.00000 201 -2.7504 2.00000 202 -2.6868 2.00000 203 -2.6856 2.00000 204 -2.6669 2.00000 205 -2.6657 2.00000 206 -2.6245 2.00000 207 -2.6034 2.00000 208 -2.5545 2.00000 209 -2.4633 2.00000 210 -2.4492 2.00000 211 -2.3575 2.00000 212 -2.3526 2.00000 213 -2.3447 2.00000 214 -2.3145 2.00000 215 -2.2762 2.00000 216 -2.2216 2.00000 217 -2.1641 2.00000 218 -2.1439 2.00000 219 -2.0647 2.00000 220 -2.0541 2.00000 221 -1.9784 2.00000 222 -1.9462 2.00000 223 -1.8354 2.00000 224 -1.8195 2.00000 225 -1.7906 2.00000 226 -1.7827 2.00000 227 -1.7415 2.00000 228 -1.7055 2.00000 229 -1.6881 2.00000 230 -1.6797 2.00000 231 -1.6740 2.00000 232 -1.6477 2.00000 233 -1.6440 2.00000 234 -1.6281 2.00000 235 -1.6054 2.00000 236 -1.5808 2.00000 237 -1.4732 2.00000 238 -1.4568 2.00000 239 -1.3947 2.00000 240 -1.3767 2.00000 241 -1.3619 2.00000 242 -1.3219 2.00000 243 -1.2668 2.00000 244 -1.2442 2.00000 245 -1.2048 2.00000 246 -1.1559 2.00000 247 -1.1528 2.00000 248 -1.1443 2.00000 249 -1.1041 2.00000 250 -1.0741 2.00000 251 -1.0739 2.00000 252 -1.0717 2.00000 253 -1.0347 2.00000 254 -1.0255 2.00000 255 -1.0242 2.00000 256 -0.9821 2.00000 257 -0.9702 2.00000 258 -0.9667 2.00000 259 -0.9364 2.00000 260 -0.9356 2.00000 261 -0.9151 2.00000 262 -0.9135 2.00000 263 -0.8918 2.00000 264 -0.8702 2.00000 265 -0.8509 2.00000 266 -0.8450 2.00000 267 -0.8295 2.00000 268 -0.8244 2.00000 269 -0.8218 2.00000 270 -0.7985 2.00000 271 -0.7776 2.00000 272 -0.7538 2.00000 273 -0.7216 2.00000 274 -0.6764 2.00000 275 -0.6187 2.00000 276 -0.5961 2.00000 277 -0.5838 2.00000 278 -0.5817 2.00000 279 -0.4682 2.00000 280 -0.4401 2.00000 281 5.1033 0.00000 282 5.2933 0.00000 283 5.9979 0.00000 284 6.0863 0.00000 285 6.0892 0.00000 286 6.2586 0.00000 287 6.7053 0.00000 288 6.7095 0.00000 289 6.7164 0.00000 290 6.8752 0.00000 291 6.9086 0.00000 292 7.0076 0.00000 293 7.0360 0.00000 294 7.0795 0.00000 295 7.2182 0.00000 296 7.2471 0.00000 297 7.3287 0.00000 298 7.3962 0.00000 299 7.4160 0.00000 300 7.5617 0.00000 301 7.5701 0.00000 302 7.6096 0.00000 303 7.6298 0.00000 304 7.7008 0.00000 305 7.7161 0.00000 306 7.7568 0.00000 307 7.7993 0.00000 308 7.8456 0.00000 309 7.9016 0.00000 310 7.9302 0.00000 311 7.9647 0.00000 312 8.0051 0.00000 313 8.0306 0.00000 314 8.0521 0.00000 315 8.0590 0.00000 316 8.0995 0.00000 317 8.1451 0.00000 318 8.2076 0.00000 319 8.2091 0.00000 320 8.2231 0.00000 321 8.2955 0.00000 322 8.3028 0.00000 323 8.4109 0.00000 324 8.4283 0.00000 325 8.4566 0.00000 326 8.4875 0.00000 327 8.5381 0.00000 328 8.5587 0.00000 329 8.5724 0.00000 330 8.6041 0.00000 331 8.6441 0.00000 332 8.6595 0.00000 333 8.6922 0.00000 334 8.7753 0.00000 335 8.7931 0.00000 336 8.7953 0.00000 337 8.8053 0.00000 338 8.8502 0.00000 339 8.8562 0.00000 340 8.9127 0.00000 341 8.9358 0.00000 342 8.9383 0.00000 343 8.9413 0.00000 344 8.9921 0.00000 345 9.0045 0.00000 346 9.0769 0.00000 347 9.0908 0.00000 348 9.0952 0.00000 349 9.0983 0.00000 350 9.1024 0.00000 351 9.2036 0.00000 352 9.2222 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0462 2.00000 2 -28.0462 2.00000 3 -27.7902 2.00000 4 -27.7902 2.00000 5 -27.6104 2.00000 6 -27.6104 2.00000 7 -27.6035 2.00000 8 -27.6035 2.00000 9 -23.3959 2.00000 10 -23.3875 2.00000 11 -23.3306 2.00000 12 -23.3255 2.00000 13 -23.2005 2.00000 14 -23.1923 2.00000 15 -23.1404 2.00000 16 -23.1358 2.00000 17 -20.3737 2.00000 18 -20.3701 2.00000 19 -20.0673 2.00000 20 -20.0585 2.00000 21 -19.8423 2.00000 22 -19.8359 2.00000 23 -19.8044 2.00000 24 -19.7637 2.00000 25 -19.7429 2.00000 26 -19.7428 2.00000 27 -19.7112 2.00000 28 -19.6720 2.00000 29 -19.6434 2.00000 30 -19.6393 2.00000 31 -19.6233 2.00000 32 -19.6151 2.00000 33 -19.5871 2.00000 34 -19.5861 2.00000 35 -19.5153 2.00000 36 -19.4498 2.00000 37 -19.3522 2.00000 38 -19.3177 2.00000 39 -19.2391 2.00000 40 -19.2191 2.00000 41 -19.1830 2.00000 42 -19.1591 2.00000 43 -19.1260 2.00000 44 -19.1238 2.00000 45 -19.1159 2.00000 46 -19.1155 2.00000 47 -19.0886 2.00000 48 -19.0754 2.00000 49 -19.0644 2.00000 50 -19.0437 2.00000 51 -19.0158 2.00000 52 -19.0041 2.00000 53 -18.9834 2.00000 54 -18.9563 2.00000 55 -18.9139 2.00000 56 -18.9112 2.00000 57 -18.9049 2.00000 58 -18.8931 2.00000 59 -18.8802 2.00000 60 -18.8746 2.00000 61 -18.8605 2.00000 62 -18.8461 2.00000 63 -13.5647 2.00000 64 -13.5647 2.00000 65 -13.0775 2.00000 66 -13.0767 2.00000 67 -12.9451 2.00000 68 -12.9445 2.00000 69 -12.8116 2.00000 70 -12.8113 2.00000 71 -11.5672 2.00000 72 -11.5667 2.00000 73 -11.5447 2.00000 74 -11.5438 2.00000 75 -11.5246 2.00000 76 -11.5243 2.00000 77 -11.3266 2.00000 78 -11.3264 2.00000 79 -11.2924 2.00000 80 -11.2914 2.00000 81 -11.2817 2.00000 82 -11.2810 2.00000 83 -11.2035 2.00000 84 -11.2032 2.00000 85 -11.1585 2.00000 86 -11.1584 2.00000 87 -11.1252 2.00000 88 -11.1250 2.00000 89 -11.1098 2.00000 90 -11.1094 2.00000 91 -11.1052 2.00000 92 -11.1050 2.00000 93 -11.0908 2.00000 94 -11.0907 2.00000 95 -9.4278 2.00000 96 -9.2419 2.00000 97 -9.2175 2.00000 98 -9.1946 2.00000 99 -9.0138 2.00000 100 -8.9951 2.00000 101 -8.9678 2.00000 102 -8.7898 2.00000 103 -8.1820 2.00000 104 -8.1677 2.00000 105 -7.9890 2.00000 106 -7.9855 2.00000 107 -7.7863 2.00000 108 -7.7453 2.00000 109 -7.7148 2.00000 110 -7.7062 2.00000 111 -7.6203 2.00000 112 -7.5930 2.00000 113 -7.5432 2.00000 114 -7.5024 2.00000 115 -7.4983 2.00000 116 -7.4834 2.00000 117 -7.4578 2.00000 118 -7.4522 2.00000 119 -7.3898 2.00000 120 -7.3367 2.00000 121 -7.2956 2.00000 122 -7.2720 2.00000 123 -7.1878 2.00000 124 -7.1628 2.00000 125 -7.0780 2.00000 126 -6.9362 2.00000 127 -6.9301 2.00000 128 -6.9147 2.00000 129 -6.7318 2.00000 130 -6.7238 2.00000 131 -6.6962 2.00000 132 -6.6554 2.00000 133 -6.5514 2.00000 134 -6.5506 2.00000 135 -6.5425 2.00000 136 -6.5078 2.00000 137 -6.4044 2.00000 138 -6.3591 2.00000 139 -6.3496 2.00000 140 -6.3259 2.00000 141 -6.3104 2.00000 142 -6.2061 2.00000 143 -6.1771 2.00000 144 -6.1755 2.00000 145 -5.9962 2.00000 146 -5.9733 2.00000 147 -5.7983 2.00000 148 -5.7769 2.00000 149 -5.4799 2.00000 150 -5.4782 2.00000 151 -5.3278 2.00000 152 -5.3170 2.00000 153 -5.2845 2.00000 154 -5.2465 2.00000 155 -4.9596 2.00000 156 -4.9581 2.00000 157 -4.8196 2.00000 158 -4.7707 2.00000 159 -4.6915 2.00000 160 -4.5940 2.00000 161 -4.5575 2.00000 162 -4.4849 2.00000 163 -4.4551 2.00000 164 -4.4114 2.00000 165 -4.2551 2.00000 166 -4.2075 2.00000 167 -4.1287 2.00000 168 -4.1217 2.00000 169 -3.8611 2.00000 170 -3.8226 2.00000 171 -3.7006 2.00000 172 -3.6294 2.00000 173 -3.5795 2.00000 174 -3.5362 2.00000 175 -3.5123 2.00000 176 -3.5011 2.00000 177 -3.4580 2.00000 178 -3.4337 2.00000 179 -3.4325 2.00000 180 -3.4052 2.00000 181 -3.3122 2.00000 182 -3.2424 2.00000 183 -3.2356 2.00000 184 -3.2163 2.00000 185 -3.2099 2.00000 186 -3.1944 2.00000 187 -3.1507 2.00000 188 -3.1503 2.00000 189 -3.1332 2.00000 190 -3.0953 2.00000 191 -3.0861 2.00000 192 -3.0615 2.00000 193 -3.0494 2.00000 194 -2.9430 2.00000 195 -2.9412 2.00000 196 -2.9216 2.00000 197 -2.9037 2.00000 198 -2.8595 2.00000 199 -2.8446 2.00000 200 -2.8231 2.00000 201 -2.7590 2.00000 202 -2.7500 2.00000 203 -2.6886 2.00000 204 -2.6816 2.00000 205 -2.6389 2.00000 206 -2.6378 2.00000 207 -2.6021 2.00000 208 -2.5887 2.00000 209 -2.4387 2.00000 210 -2.4117 2.00000 211 -2.3592 2.00000 212 -2.3457 2.00000 213 -2.3397 2.00000 214 -2.3322 2.00000 215 -2.2561 2.00000 216 -2.2443 2.00000 217 -2.1814 2.00000 218 -2.1452 2.00000 219 -2.0639 2.00000 220 -2.0556 2.00000 221 -1.9731 2.00000 222 -1.9546 2.00000 223 -1.8327 2.00000 224 -1.8249 2.00000 225 -1.8018 2.00000 226 -1.7865 2.00000 227 -1.7474 2.00000 228 -1.7059 2.00000 229 -1.7017 2.00000 230 -1.6712 2.00000 231 -1.6638 2.00000 232 -1.6540 2.00000 233 -1.6508 2.00000 234 -1.6093 2.00000 235 -1.5714 2.00000 236 -1.5632 2.00000 237 -1.4894 2.00000 238 -1.4787 2.00000 239 -1.4108 2.00000 240 -1.3662 2.00000 241 -1.3428 2.00000 242 -1.3298 2.00000 243 -1.2758 2.00000 244 -1.2577 2.00000 245 -1.2339 2.00000 246 -1.1635 2.00000 247 -1.1291 2.00000 248 -1.1213 2.00000 249 -1.1019 2.00000 250 -1.0972 2.00000 251 -1.0739 2.00000 252 -1.0676 2.00000 253 -1.0222 2.00000 254 -1.0177 2.00000 255 -1.0127 2.00000 256 -0.9911 2.00000 257 -0.9687 2.00000 258 -0.9543 2.00000 259 -0.9436 2.00000 260 -0.9240 2.00000 261 -0.9074 2.00000 262 -0.8948 2.00000 263 -0.8897 2.00000 264 -0.8751 2.00000 265 -0.8621 2.00000 266 -0.8534 2.00000 267 -0.8255 2.00000 268 -0.8112 2.00000 269 -0.8110 2.00000 270 -0.7989 2.00000 271 -0.7930 2.00000 272 -0.7793 2.00000 273 -0.7148 2.00000 274 -0.6977 2.00000 275 -0.6411 2.00000 276 -0.5977 2.00000 277 -0.5852 2.00000 278 -0.5424 2.00000 279 -0.4656 2.00000 280 -0.4559 2.00000 281 5.2474 0.00000 282 5.5067 0.00000 283 5.6625 0.00000 284 5.7158 0.00000 285 6.2520 0.00000 286 6.4090 0.00000 287 6.5146 0.00000 288 6.5365 0.00000 289 6.8056 0.00000 290 6.8474 0.00000 291 6.9988 0.00000 292 7.1182 0.00000 293 7.1298 0.00000 294 7.2126 0.00000 295 7.2319 0.00000 296 7.2688 0.00000 297 7.3093 0.00000 298 7.4067 0.00000 299 7.4503 0.00000 300 7.5192 0.00000 301 7.5427 0.00000 302 7.5788 0.00000 303 7.6285 0.00000 304 7.7489 0.00000 305 7.7725 0.00000 306 7.8207 0.00000 307 7.8388 0.00000 308 7.8742 0.00000 309 7.8841 0.00000 310 7.9230 0.00000 311 7.9567 0.00000 312 7.9716 0.00000 313 8.0020 0.00000 314 8.0637 0.00000 315 8.0823 0.00000 316 8.0987 0.00000 317 8.1086 0.00000 318 8.1728 0.00000 319 8.1762 0.00000 320 8.2293 0.00000 321 8.2802 0.00000 322 8.3320 0.00000 323 8.3564 0.00000 324 8.4004 0.00000 325 8.4450 0.00000 326 8.4741 0.00000 327 8.4997 0.00000 328 8.5162 0.00000 329 8.5719 0.00000 330 8.5815 0.00000 331 8.6225 0.00000 332 8.6544 0.00000 333 8.6795 0.00000 334 8.7192 0.00000 335 8.7575 0.00000 336 8.7875 0.00000 337 8.7975 0.00000 338 8.8149 0.00000 339 8.8682 0.00000 340 8.8715 0.00000 341 8.9281 0.00000 342 8.9339 0.00000 343 9.0085 0.00000 344 9.0146 0.00000 345 9.0528 0.00000 346 9.0528 0.00000 347 9.0808 0.00000 348 9.0912 0.00000 349 9.1482 0.00000 350 9.2303 0.00000 351 9.2314 0.00000 352 9.2448 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0462 2.00000 2 -28.0462 2.00000 3 -27.7902 2.00000 4 -27.7901 2.00000 5 -27.6104 2.00000 6 -27.6103 2.00000 7 -27.6035 2.00000 8 -27.6034 2.00000 9 -23.3949 2.00000 10 -23.3884 2.00000 11 -23.3316 2.00000 12 -23.3246 2.00000 13 -23.2011 2.00000 14 -23.1917 2.00000 15 -23.1398 2.00000 16 -23.1364 2.00000 17 -20.3738 2.00000 18 -20.3701 2.00000 19 -20.0671 2.00000 20 -20.0585 2.00000 21 -19.8460 2.00000 22 -19.8356 2.00000 23 -19.7944 2.00000 24 -19.7663 2.00000 25 -19.7543 2.00000 26 -19.7350 2.00000 27 -19.7122 2.00000 28 -19.6741 2.00000 29 -19.6419 2.00000 30 -19.6405 2.00000 31 -19.6228 2.00000 32 -19.6127 2.00000 33 -19.5867 2.00000 34 -19.5857 2.00000 35 -19.5158 2.00000 36 -19.4512 2.00000 37 -19.3530 2.00000 38 -19.3147 2.00000 39 -19.2381 2.00000 40 -19.2236 2.00000 41 -19.1887 2.00000 42 -19.1524 2.00000 43 -19.1265 2.00000 44 -19.1222 2.00000 45 -19.1152 2.00000 46 -19.1146 2.00000 47 -19.0924 2.00000 48 -19.0763 2.00000 49 -19.0594 2.00000 50 -19.0392 2.00000 51 -19.0234 2.00000 52 -19.0032 2.00000 53 -18.9839 2.00000 54 -18.9558 2.00000 55 -18.9122 2.00000 56 -18.9121 2.00000 57 -18.9054 2.00000 58 -18.8936 2.00000 59 -18.8785 2.00000 60 -18.8761 2.00000 61 -18.8609 2.00000 62 -18.8457 2.00000 63 -13.5651 2.00000 64 -13.5644 2.00000 65 -13.0773 2.00000 66 -13.0769 2.00000 67 -12.9454 2.00000 68 -12.9441 2.00000 69 -12.8131 2.00000 70 -12.8097 2.00000 71 -11.5672 2.00000 72 -11.5669 2.00000 73 -11.5457 2.00000 74 -11.5427 2.00000 75 -11.5245 2.00000 76 -11.5244 2.00000 77 -11.3271 2.00000 78 -11.3259 2.00000 79 -11.2925 2.00000 80 -11.2909 2.00000 81 -11.2819 2.00000 82 -11.2816 2.00000 83 -11.2074 2.00000 84 -11.1988 2.00000 85 -11.1608 2.00000 86 -11.1572 2.00000 87 -11.1268 2.00000 88 -11.1233 2.00000 89 -11.1103 2.00000 90 -11.1087 2.00000 91 -11.1071 2.00000 92 -11.1033 2.00000 93 -11.0915 2.00000 94 -11.0900 2.00000 95 -9.4301 2.00000 96 -9.2312 2.00000 97 -9.2107 2.00000 98 -9.1886 2.00000 99 -9.0505 2.00000 100 -8.9786 2.00000 101 -8.9745 2.00000 102 -8.7830 2.00000 103 -8.1833 2.00000 104 -8.1693 2.00000 105 -7.9889 2.00000 106 -7.9831 2.00000 107 -7.7922 2.00000 108 -7.7245 2.00000 109 -7.7218 2.00000 110 -7.6970 2.00000 111 -7.6250 2.00000 112 -7.6115 2.00000 113 -7.5289 2.00000 114 -7.5086 2.00000 115 -7.5054 2.00000 116 -7.5016 2.00000 117 -7.4646 2.00000 118 -7.4287 2.00000 119 -7.3817 2.00000 120 -7.3167 2.00000 121 -7.3102 2.00000 122 -7.2518 2.00000 123 -7.2070 2.00000 124 -7.2040 2.00000 125 -7.0567 2.00000 126 -6.9350 2.00000 127 -6.9001 2.00000 128 -6.8950 2.00000 129 -6.7558 2.00000 130 -6.7449 2.00000 131 -6.7215 2.00000 132 -6.6025 2.00000 133 -6.5977 2.00000 134 -6.5767 2.00000 135 -6.5184 2.00000 136 -6.4954 2.00000 137 -6.4051 2.00000 138 -6.3440 2.00000 139 -6.3401 2.00000 140 -6.3195 2.00000 141 -6.3151 2.00000 142 -6.2148 2.00000 143 -6.2064 2.00000 144 -6.1481 2.00000 145 -6.0146 2.00000 146 -5.9502 2.00000 147 -5.7957 2.00000 148 -5.7862 2.00000 149 -5.4776 2.00000 150 -5.4498 2.00000 151 -5.3597 2.00000 152 -5.3283 2.00000 153 -5.2725 2.00000 154 -5.2361 2.00000 155 -4.9880 2.00000 156 -4.9412 2.00000 157 -4.8322 2.00000 158 -4.7501 2.00000 159 -4.7113 2.00000 160 -4.5533 2.00000 161 -4.5521 2.00000 162 -4.5089 2.00000 163 -4.4628 2.00000 164 -4.4258 2.00000 165 -4.2370 2.00000 166 -4.2223 2.00000 167 -4.1300 2.00000 168 -4.1240 2.00000 169 -3.8567 2.00000 170 -3.8193 2.00000 171 -3.7044 2.00000 172 -3.6475 2.00000 173 -3.5634 2.00000 174 -3.5169 2.00000 175 -3.5086 2.00000 176 -3.4972 2.00000 177 -3.4653 2.00000 178 -3.4540 2.00000 179 -3.4300 2.00000 180 -3.4075 2.00000 181 -3.2660 2.00000 182 -3.2651 2.00000 183 -3.2606 2.00000 184 -3.2217 2.00000 185 -3.2194 2.00000 186 -3.1638 2.00000 187 -3.1409 2.00000 188 -3.1150 2.00000 189 -3.1144 2.00000 190 -3.1037 2.00000 191 -3.0772 2.00000 192 -3.0738 2.00000 193 -3.0385 2.00000 194 -3.0101 2.00000 195 -2.9864 2.00000 196 -2.9145 2.00000 197 -2.8954 2.00000 198 -2.8551 2.00000 199 -2.8281 2.00000 200 -2.8165 2.00000 201 -2.7458 2.00000 202 -2.7151 2.00000 203 -2.7012 2.00000 204 -2.6756 2.00000 205 -2.6670 2.00000 206 -2.6219 2.00000 207 -2.5816 2.00000 208 -2.5785 2.00000 209 -2.4895 2.00000 210 -2.4138 2.00000 211 -2.3655 2.00000 212 -2.3548 2.00000 213 -2.3237 2.00000 214 -2.3152 2.00000 215 -2.2595 2.00000 216 -2.2392 2.00000 217 -2.1898 2.00000 218 -2.1423 2.00000 219 -2.0680 2.00000 220 -2.0584 2.00000 221 -1.9786 2.00000 222 -1.9605 2.00000 223 -1.8504 2.00000 224 -1.8233 2.00000 225 -1.8137 2.00000 226 -1.7801 2.00000 227 -1.7485 2.00000 228 -1.7105 2.00000 229 -1.7083 2.00000 230 -1.6672 2.00000 231 -1.6594 2.00000 232 -1.6504 2.00000 233 -1.6282 2.00000 234 -1.6073 2.00000 235 -1.5694 2.00000 236 -1.5403 2.00000 237 -1.4894 2.00000 238 -1.4813 2.00000 239 -1.4214 2.00000 240 -1.3578 2.00000 241 -1.3564 2.00000 242 -1.3353 2.00000 243 -1.3114 2.00000 244 -1.2896 2.00000 245 -1.2035 2.00000 246 -1.1585 2.00000 247 -1.1386 2.00000 248 -1.1206 2.00000 249 -1.1151 2.00000 250 -1.0739 2.00000 251 -1.0640 2.00000 252 -1.0492 2.00000 253 -1.0160 2.00000 254 -1.0020 2.00000 255 -1.0004 2.00000 256 -0.9826 2.00000 257 -0.9742 2.00000 258 -0.9482 2.00000 259 -0.9300 2.00000 260 -0.9222 2.00000 261 -0.9179 2.00000 262 -0.9107 2.00000 263 -0.9086 2.00000 264 -0.8792 2.00000 265 -0.8598 2.00000 266 -0.8525 2.00000 267 -0.8360 2.00000 268 -0.8338 2.00000 269 -0.8056 2.00000 270 -0.7970 2.00000 271 -0.7830 2.00000 272 -0.7644 2.00000 273 -0.7213 2.00000 274 -0.6999 2.00000 275 -0.6531 2.00000 276 -0.6120 2.00000 277 -0.5777 2.00000 278 -0.5359 2.00000 279 -0.4618 2.00000 280 -0.4515 2.00000 281 5.3360 0.00000 282 5.5274 0.00000 283 5.7559 0.00000 284 5.8595 0.00000 285 5.8742 0.00000 286 6.1476 0.00000 287 6.4691 0.00000 288 6.6640 0.00000 289 6.7292 0.00000 290 6.8286 0.00000 291 7.1142 0.00000 292 7.1264 0.00000 293 7.2334 0.00000 294 7.2500 0.00000 295 7.2504 0.00000 296 7.2727 0.00000 297 7.3551 0.00000 298 7.4400 0.00000 299 7.4452 0.00000 300 7.5059 0.00000 301 7.5741 0.00000 302 7.6995 0.00000 303 7.7236 0.00000 304 7.7438 0.00000 305 7.7577 0.00000 306 7.7641 0.00000 307 7.8016 0.00000 308 7.8384 0.00000 309 7.8812 0.00000 310 7.9564 0.00000 311 8.0059 0.00000 312 8.0099 0.00000 313 8.0508 0.00000 314 8.0764 0.00000 315 8.0788 0.00000 316 8.1003 0.00000 317 8.1318 0.00000 318 8.2003 0.00000 319 8.2024 0.00000 320 8.2210 0.00000 321 8.2287 0.00000 322 8.2343 0.00000 323 8.2565 0.00000 324 8.2861 0.00000 325 8.4278 0.00000 326 8.4552 0.00000 327 8.4642 0.00000 328 8.5986 0.00000 329 8.6040 0.00000 330 8.6043 0.00000 331 8.6409 0.00000 332 8.6418 0.00000 333 8.6508 0.00000 334 8.6910 0.00000 335 8.7207 0.00000 336 8.7376 0.00000 337 8.7471 0.00000 338 8.7630 0.00000 339 8.8245 0.00000 340 8.8362 0.00000 341 8.9262 0.00000 342 8.9508 0.00000 343 9.0032 0.00000 344 9.0450 0.00000 345 9.0857 0.00000 346 9.0939 0.00000 347 9.1395 0.00000 348 9.1481 0.00000 349 9.2026 0.00000 350 9.2170 0.00000 351 9.2237 0.00000 352 9.2686 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.720 0.138 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 0.138 -2.152 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.741 -0.000 0.000 -16.495 -0.000 0.000 -0.001 -0.001 -0.000 -16.744 0.001 -0.000 -16.498 0.001 -0.002 -0.003 0.000 0.001 -16.744 0.000 0.001 -16.497 -0.000 -0.000 -16.495 -0.000 0.000 -16.245 -0.000 0.000 -0.001 -0.001 -0.000 -16.498 0.001 -0.000 -16.248 0.001 -0.002 -0.003 0.000 0.001 -16.497 0.000 0.001 -16.247 0.000 0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.013 -0.041 0.000 0.014 0.041 0.000 0.000 0.001 -0.001 0.001 -0.006 0.219 0.000 0.069 0.056 0.000 -0.060 -0.033 0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 3.389 0.000 0.000 -1.355 0.000 0.000 0.040 0.007 0.000 0.000 0.000 -0.013 0.069 0.000 3.247 0.009 0.000 -1.250 0.001 0.000 0.000 0.032 -0.010 -0.007 -0.041 0.056 0.000 0.009 3.236 0.000 0.001 -1.231 0.000 0.000 -0.025 -0.014 0.000 0.000 0.000 -1.355 0.000 0.000 1.333 0.000 0.000 -0.031 -0.006 0.000 0.000 0.000 0.014 -0.060 0.000 -1.250 0.001 0.000 1.262 -0.011 0.000 0.000 -0.026 0.013 0.007 0.041 -0.033 0.000 0.001 -1.231 0.000 -0.011 1.237 0.000 0.000 0.020 0.013 0.003 0.000 0.000 0.040 0.000 0.000 -0.031 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 -0.006 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.032 -0.025 0.000 -0.026 0.020 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.010 -0.014 0.000 0.013 0.013 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.007 0.000 0.000 0.007 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2967693 Edisp (eV): -12.37990 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1149.55965 1149.55965 1149.55965 Ewald -5204.12411 -8033.45722 -7714.00846 0.00000 0.00000 402.43875 Hartree 5879.06689 3980.54863 4228.43639 0.00000 0.00003 348.80583 E(xc) -2508.74690 -2514.06144 -2512.66615 0.00016 0.00002 0.78301 Local -8914.37966 -4393.61792 -4878.81250 0.00171 -0.00003 -765.05757 n-local -687.23776 -695.96851 -695.92073 -0.01318 -0.00047 -2.22622 augment 155.42853 168.10629 161.69582 -0.00100 0.00014 1.89503 Kinetic 10143.72423 10351.79107 10274.62176 0.06286 0.00489 13.38768 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.20633 -13.82330 -13.79875 -0.00000 0.00000 0.43863 ------------------------------------------------------------------------------------- Total 0.08456 -0.92274 -0.89296 0.00000 0.00000 0.46514 in kB 0.09020 -0.98422 -0.95247 0.00000 0.00000 0.49614 external pressure = -0.62 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1502.08 direct lattice vectors reciprocal lattice vectors 19.569526431 0.000000000 -0.130805792 0.051131162 -0.061577955 0.004683493 9.784763216 8.119789037 -0.065402896 0.000000000 0.123155909 0.000000000 -0.866400712 0.000000000 9.458767529 0.000707096 0.000000000 0.105786787 length of vectors 19.569963589 12.715220908 9.498364773 0.080175902 0.123155909 0.105789150 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.314E-06 0.614E+02 0.131E+03 0.123E-10 -.618E+02 0.972E+00 -.136E-19 0.380E+00 -.775E-02 -.175E-07 0.873E-03 0.132E+03 -.314E-06 -.614E+02 -.131E+03 -.139E-10 0.618E+02 -.972E+00 0.136E-19 -.380E+00 0.775E-02 0.175E-07 -.873E-03 -.139E+03 -.321E-05 0.770E+02 0.139E+03 -.144E-11 -.769E+02 0.759E+00 0.000E+00 -.120E+00 -.481E-02 0.272E-06 -.517E-02 0.139E+03 0.321E-05 -.770E+02 -.139E+03 0.992E-12 0.769E+02 -.759E+00 0.000E+00 0.120E+00 0.481E-02 -.272E-06 0.517E-02 -.279E+02 -.772E+02 -.701E+02 0.273E+02 0.765E+02 0.704E+02 0.523E+00 0.659E+00 -.259E+00 0.444E-03 0.172E-03 -.370E-02 0.279E+02 -.772E+02 0.701E+02 -.273E+02 0.765E+02 -.704E+02 -.523E+00 0.659E+00 0.259E+00 -.444E-03 0.172E-03 0.370E-02 0.279E+02 0.772E+02 0.701E+02 -.273E+02 -.765E+02 -.704E+02 -.523E+00 -.659E+00 0.259E+00 -.444E-03 -.172E-03 0.370E-02 -.279E+02 0.772E+02 -.701E+02 0.273E+02 -.765E+02 0.704E+02 0.523E+00 -.659E+00 -.259E+00 0.444E-03 -.172E-03 -.370E-02 -.423E-12 0.697E-13 -.255E-11 0.594E-12 0.293E-12 0.155E-12 -.646E-25 0.000E+00 0.207E-24 -.240E-12 0.242E-12 -.191E-12 0.114E-14 0.456E-13 0.125E-13 0.140E-12 -.282E-13 0.400E-12 -.500E-24 0.000E+00 -.646E-26 -.220E-12 0.496E-12 0.306E-12 -.993E-14 -.544E-13 0.310E-14 -.288E-12 0.295E-12 -.549E-12 0.879E-24 0.000E+00 -.207E-24 -.642E-12 -.605E-12 0.540E-12 -.521E-12 -.425E-12 0.204E-11 -.154E-12 -.184E-12 -.226E-12 -.595E-24 0.000E+00 0.000E+00 0.191E-12 0.273E-12 0.425E-12 0.151E+01 0.187E+01 0.842E+00 -.156E+01 -.165E+01 -.112E+01 0.562E-01 -.270E+00 0.192E+00 -.255E-03 0.269E-03 0.114E-02 -.151E+01 0.187E+01 -.842E+00 0.156E+01 -.165E+01 0.112E+01 -.562E-01 -.270E+00 -.192E+00 0.255E-03 0.269E-03 -.114E-02 -.151E+01 -.187E+01 -.842E+00 0.156E+01 0.165E+01 0.112E+01 -.562E-01 0.270E+00 -.192E+00 0.255E-03 -.269E-03 -.114E-02 0.151E+01 -.187E+01 0.842E+00 -.156E+01 0.165E+01 -.112E+01 0.562E-01 0.270E+00 0.192E+00 -.255E-03 -.269E-03 0.114E-02 -.493E+02 0.727E+00 -.338E+01 0.482E+02 -.258E+01 0.305E+01 0.122E+01 0.180E+01 0.340E+00 -.525E-02 0.271E-02 -.900E-03 0.493E+02 0.727E+00 0.338E+01 -.482E+02 -.258E+01 -.305E+01 -.122E+01 0.180E+01 -.340E+00 0.525E-02 0.271E-02 0.900E-03 0.493E+02 -.727E+00 0.338E+01 -.482E+02 0.258E+01 -.305E+01 -.122E+01 -.180E+01 -.340E+00 0.525E-02 -.271E-02 0.900E-03 -.493E+02 -.727E+00 -.338E+01 0.482E+02 0.258E+01 0.305E+01 0.122E+01 -.180E+01 0.340E+00 -.525E-02 -.271E-02 -.900E-03 0.488E+02 -.367E+01 0.381E+01 -.513E+02 0.519E+01 -.316E+01 0.260E+01 -.144E+01 -.791E+00 0.151E-02 -.575E-02 0.160E-02 -.488E+02 -.367E+01 -.381E+01 0.513E+02 0.519E+01 0.316E+01 -.260E+01 -.144E+01 0.791E+00 -.151E-02 -.575E-02 -.160E-02 -.488E+02 0.367E+01 -.381E+01 0.513E+02 -.519E+01 0.316E+01 -.260E+01 0.144E+01 0.791E+00 -.151E-02 0.575E-02 -.160E-02 0.488E+02 0.367E+01 0.381E+01 -.513E+02 -.519E+01 -.316E+01 0.260E+01 0.144E+01 -.791E+00 0.151E-02 0.575E-02 0.160E-02 -.243E+01 -.350E-05 -.519E+02 0.212E+01 -.210E-11 0.521E+02 0.313E+00 0.000E+00 -.205E+00 0.239E-02 0.289E-06 -.619E-03 0.243E+01 0.350E-05 0.519E+02 -.212E+01 0.216E-11 -.521E+02 -.313E+00 0.000E+00 0.205E+00 -.239E-02 -.289E-06 0.619E-03 0.929E+01 -.154E-05 0.555E+02 -.934E+01 -.452E-11 -.560E+02 0.330E-01 0.000E+00 0.446E+00 0.111E-02 0.283E-06 -.478E-02 -.929E+01 0.154E-05 -.555E+02 0.934E+01 0.450E-11 0.560E+02 -.330E-01 0.000E+00 -.446E+00 -.111E-02 -.283E-06 0.478E-02 0.207E+02 -.802E+02 0.314E+02 -.209E+02 0.803E+02 -.318E+02 0.173E+00 -.127E+00 0.392E+00 0.542E-02 0.501E-03 0.879E-03 -.207E+02 -.802E+02 -.314E+02 0.209E+02 0.803E+02 0.318E+02 -.173E+00 -.127E+00 -.392E+00 -.542E-02 0.501E-03 -.879E-03 -.207E+02 0.802E+02 -.314E+02 0.209E+02 -.803E+02 0.318E+02 -.173E+00 0.127E+00 -.392E+00 -.542E-02 -.501E-03 -.879E-03 0.207E+02 0.802E+02 0.314E+02 -.209E+02 -.803E+02 -.318E+02 0.173E+00 0.127E+00 0.392E+00 0.542E-02 -.501E-03 0.879E-03 0.235E+02 -.204E+03 0.113E+03 -.341E+02 0.238E+03 -.136E+03 0.106E+02 -.340E+02 0.227E+02 -.171E-02 0.768E-03 0.229E-02 -.235E+02 -.204E+03 -.113E+03 0.341E+02 0.238E+03 0.136E+03 -.106E+02 -.340E+02 -.227E+02 0.171E-02 0.768E-03 -.229E-02 -.235E+02 0.204E+03 -.113E+03 0.341E+02 -.238E+03 0.136E+03 -.106E+02 0.340E+02 -.227E+02 0.171E-02 -.768E-03 -.229E-02 0.235E+02 0.204E+03 0.113E+03 -.341E+02 -.238E+03 -.136E+03 0.106E+02 0.340E+02 0.227E+02 -.171E-02 -.768E-03 0.229E-02 0.146E+02 0.213E+03 0.114E+03 -.228E+02 -.249E+03 -.138E+03 0.823E+01 0.359E+02 0.238E+02 -.399E-02 -.515E-02 0.461E-02 -.146E+02 0.213E+03 -.114E+03 0.228E+02 -.249E+03 0.138E+03 -.823E+01 0.359E+02 -.238E+02 0.399E-02 -.515E-02 -.461E-02 -.146E+02 -.213E+03 -.114E+03 0.228E+02 0.249E+03 0.138E+03 -.823E+01 -.359E+02 -.238E+02 0.399E-02 0.515E-02 -.461E-02 0.146E+02 -.213E+03 0.114E+03 -.228E+02 0.249E+03 -.138E+03 0.823E+01 -.359E+02 0.238E+02 -.399E-02 0.515E-02 0.461E-02 0.356E+02 0.259E+02 -.224E+03 -.484E+02 -.296E+02 0.264E+03 0.129E+02 0.367E+01 -.402E+02 -.621E-02 -.236E-02 -.377E-02 -.356E+02 0.259E+02 0.224E+03 0.484E+02 -.296E+02 -.264E+03 -.129E+02 0.367E+01 0.402E+02 0.621E-02 -.236E-02 0.377E-02 -.356E+02 -.259E+02 0.224E+03 0.484E+02 0.296E+02 -.264E+03 -.129E+02 -.367E+01 0.402E+02 0.621E-02 0.236E-02 0.377E-02 0.356E+02 -.259E+02 -.224E+03 -.484E+02 0.296E+02 0.264E+03 0.129E+02 -.367E+01 -.402E+02 -.621E-02 0.236E-02 -.377E-02 -.965E+01 -.203E+03 0.947E+02 0.150E+01 0.238E+03 -.111E+03 0.824E+01 -.351E+02 0.160E+02 -.822E-02 -.588E-04 -.295E-02 0.965E+01 -.203E+03 -.947E+02 -.150E+01 0.238E+03 0.111E+03 -.824E+01 -.351E+02 -.160E+02 0.822E-02 -.591E-04 0.295E-02 0.965E+01 0.203E+03 -.947E+02 -.150E+01 -.238E+03 0.111E+03 -.824E+01 0.351E+02 -.160E+02 0.822E-02 0.588E-04 0.295E-02 -.965E+01 0.203E+03 0.947E+02 0.150E+01 -.238E+03 -.111E+03 0.824E+01 0.351E+02 0.160E+02 -.822E-02 0.591E-04 -.295E-02 0.142E+02 0.199E+03 0.926E+02 -.239E+02 -.232E+03 -.107E+03 0.969E+01 0.330E+02 0.147E+02 0.519E-02 0.560E-02 0.879E-03 -.142E+02 0.199E+03 -.926E+02 0.239E+02 -.232E+03 0.107E+03 -.969E+01 0.330E+02 -.147E+02 -.519E-02 0.560E-02 -.878E-03 -.142E+02 -.199E+03 -.926E+02 0.239E+02 0.232E+03 0.107E+03 -.969E+01 -.330E+02 -.147E+02 -.519E-02 -.560E-02 -.879E-03 0.142E+02 -.199E+03 0.926E+02 -.239E+02 0.232E+03 -.107E+03 0.969E+01 -.330E+02 0.147E+02 0.519E-02 -.560E-02 0.878E-03 0.243E+02 -.322E+02 -.204E+03 -.359E+02 0.372E+02 0.242E+03 0.116E+02 -.494E+01 -.375E+02 0.419E-02 -.236E-02 0.165E-02 -.243E+02 -.322E+02 0.204E+03 0.359E+02 0.372E+02 -.242E+03 -.116E+02 -.494E+01 0.375E+02 -.419E-02 -.236E-02 -.165E-02 -.243E+02 0.322E+02 0.204E+03 0.359E+02 -.372E+02 -.242E+03 -.116E+02 0.494E+01 0.375E+02 -.419E-02 0.236E-02 -.165E-02 0.243E+02 0.322E+02 -.204E+03 -.359E+02 -.372E+02 0.242E+03 0.116E+02 0.494E+01 -.375E+02 0.419E-02 0.236E-02 0.165E-02 -.240E+03 -.511E+02 -.570E+01 0.280E+03 0.578E+02 0.953E+01 -.401E+02 -.667E+01 -.384E+01 0.410E-02 -.803E-03 -.169E-02 0.240E+03 -.511E+02 0.570E+01 -.280E+03 0.578E+02 -.953E+01 0.401E+02 -.667E+01 0.384E+01 -.410E-02 -.803E-03 0.169E-02 0.240E+03 0.511E+02 0.570E+01 -.280E+03 -.578E+02 -.953E+01 0.401E+02 0.667E+01 0.384E+01 -.410E-02 0.803E-03 0.169E-02 -.240E+03 0.511E+02 -.570E+01 0.280E+03 -.578E+02 0.953E+01 -.401E+02 0.667E+01 -.384E+01 0.410E-02 0.803E-03 -.169E-02 -.275E+03 0.170E+02 0.923E+01 0.322E+03 -.186E+02 -.904E+01 -.472E+02 0.147E+01 -.215E+00 -.627E-02 -.144E-03 -.259E-02 0.275E+03 0.170E+02 -.923E+01 -.322E+03 -.186E+02 0.904E+01 0.472E+02 0.147E+01 0.215E+00 0.627E-02 -.144E-03 0.259E-02 0.275E+03 -.170E+02 -.923E+01 -.322E+03 0.186E+02 0.904E+01 0.472E+02 -.147E+01 0.215E+00 0.627E-02 0.144E-03 0.259E-02 -.275E+03 -.170E+02 0.923E+01 0.322E+03 0.186E+02 -.904E+01 -.472E+02 -.147E+01 -.215E+00 -.627E-02 0.144E-03 -.259E-02 0.467E+01 -.963E-05 -.973E+02 -.283E+02 0.375E-11 0.685E+02 0.235E+02 0.000E+00 0.286E+02 0.153E-01 -.188E-07 -.519E-02 -.467E+01 0.963E-05 0.973E+02 0.283E+02 -.382E-11 -.685E+02 -.235E+02 0.000E+00 -.286E+02 -.153E-01 0.188E-07 0.519E-02 0.881E+01 0.963E-06 -.103E+03 -.137E+02 0.248E-11 0.699E+02 0.473E+01 0.000E+00 0.333E+02 0.180E-01 -.432E-08 -.180E-01 -.881E+01 -.963E-06 0.103E+03 0.137E+02 -.250E-11 -.699E+02 -.473E+01 0.000E+00 -.333E+02 -.180E-01 0.432E-08 0.180E-01 0.226E+02 0.576E+02 -.653E+01 -.267E+02 -.232E+02 -.129E+01 0.405E+01 -.344E+02 0.779E+01 -.154E-02 0.994E-03 -.400E-03 -.226E+02 0.576E+02 0.653E+01 0.267E+02 -.232E+02 0.129E+01 -.405E+01 -.344E+02 -.779E+01 0.154E-02 0.994E-03 0.400E-03 -.226E+02 -.576E+02 0.653E+01 0.267E+02 0.232E+02 0.129E+01 -.405E+01 0.344E+02 -.779E+01 0.154E-02 -.994E-03 0.400E-03 0.226E+02 -.576E+02 -.653E+01 -.267E+02 0.232E+02 -.129E+01 0.405E+01 0.344E+02 0.779E+01 -.154E-02 -.994E-03 -.400E-03 0.555E+01 -.959E+02 0.154E+03 -.342E+02 0.828E+02 -.180E+03 0.287E+02 0.132E+02 0.265E+02 0.661E-02 0.618E-03 0.969E-02 -.555E+01 -.959E+02 -.154E+03 0.342E+02 0.828E+02 0.180E+03 -.287E+02 0.132E+02 -.265E+02 -.661E-02 0.619E-03 -.969E-02 -.555E+01 0.959E+02 -.154E+03 0.342E+02 -.828E+02 0.180E+03 -.287E+02 -.132E+02 -.265E+02 -.661E-02 -.618E-03 -.969E-02 0.555E+01 0.959E+02 0.154E+03 -.342E+02 -.828E+02 -.180E+03 0.287E+02 -.132E+02 0.265E+02 0.661E-02 -.619E-03 0.969E-02 -.139E+02 0.599E+02 0.125E+03 -.562E+01 -.307E+02 -.142E+03 0.195E+02 -.292E+02 0.170E+02 0.906E-02 -.190E-04 -.208E-02 0.139E+02 0.599E+02 -.125E+03 0.562E+01 -.307E+02 0.142E+03 -.195E+02 -.292E+02 -.170E+02 -.906E-02 -.187E-04 0.208E-02 0.139E+02 -.599E+02 -.125E+03 0.562E+01 0.307E+02 0.142E+03 -.195E+02 0.292E+02 -.170E+02 -.906E-02 0.190E-04 0.208E-02 -.139E+02 -.599E+02 0.125E+03 -.562E+01 0.307E+02 -.142E+03 0.195E+02 0.292E+02 0.170E+02 0.906E-02 0.187E-04 -.208E-02 -.172E+02 0.310E+02 -.336E+02 0.363E+02 -.790E+01 0.477E+02 -.190E+02 -.232E+02 -.141E+02 -.284E-02 -.876E-03 -.109E-02 0.172E+02 0.310E+02 0.336E+02 -.363E+02 -.790E+01 -.477E+02 0.190E+02 -.232E+02 0.141E+02 0.284E-02 -.876E-03 0.109E-02 0.172E+02 -.310E+02 0.336E+02 -.363E+02 0.790E+01 -.477E+02 0.190E+02 0.232E+02 0.141E+02 0.284E-02 0.876E-03 0.109E-02 -.172E+02 -.310E+02 -.336E+02 0.363E+02 0.790E+01 0.477E+02 -.190E+02 0.232E+02 -.141E+02 -.284E-02 0.876E-03 -.109E-02 0.311E+02 -.550E-05 -.578E+02 -.595E+02 0.111E-11 0.359E+02 0.285E+02 0.000E+00 0.219E+02 0.306E-02 -.108E-06 -.119E-02 -.311E+02 0.550E-05 0.578E+02 0.595E+02 0.345E-12 -.359E+02 -.285E+02 0.000E+00 -.219E+02 -.306E-02 0.108E-06 0.119E-02 -.727E+02 -.721E-05 -.142E+02 0.805E+02 0.578E-14 0.135E+02 -.772E+01 0.000E+00 0.614E+00 -.988E-03 0.310E-07 -.179E-03 0.727E+02 0.721E-05 0.142E+02 -.805E+02 0.959E-14 -.135E+02 0.772E+01 0.000E+00 -.614E+00 0.988E-03 -.310E-07 0.179E-03 0.874E+01 -.140E-05 -.959E+02 -.101E+02 0.409E-12 0.104E+03 0.133E+01 0.000E+00 -.817E+01 0.291E-03 0.343E-07 0.376E-03 -.874E+01 0.140E-05 0.959E+02 0.101E+02 -.425E-12 -.104E+03 -.133E+01 0.000E+00 0.817E+01 -.291E-03 -.343E-07 -.376E-03 -.515E+02 -.557E-06 -.360E+02 0.582E+02 0.286E-12 0.386E+02 -.661E+01 0.000E+00 -.252E+01 -.145E-03 0.377E-07 -.177E-02 0.515E+02 0.557E-06 0.360E+02 -.582E+02 0.631E-12 -.386E+02 0.661E+01 0.000E+00 0.252E+01 0.145E-03 -.377E-07 0.177E-02 0.482E+02 -.566E-06 -.893E+02 -.529E+02 0.268E-12 0.960E+02 0.488E+01 0.000E+00 -.674E+01 -.546E-03 -.346E-07 -.111E-03 -.482E+02 0.566E-06 0.893E+02 0.529E+02 0.125E-11 -.960E+02 -.488E+01 0.000E+00 0.674E+01 0.546E-03 0.346E-07 0.111E-03 -.377E+02 0.320E+02 -.464E+02 0.424E+02 -.344E+02 0.514E+02 -.461E+01 0.235E+01 -.494E+01 0.295E-04 -.433E-03 -.792E-04 0.377E+02 0.320E+02 0.464E+02 -.424E+02 -.344E+02 -.514E+02 0.461E+01 0.235E+01 0.494E+01 -.295E-04 -.433E-03 0.792E-04 0.377E+02 -.320E+02 0.464E+02 -.424E+02 0.344E+02 -.514E+02 0.461E+01 -.235E+01 0.494E+01 -.295E-04 0.433E-03 0.792E-04 -.377E+02 -.320E+02 -.464E+02 0.424E+02 0.344E+02 0.514E+02 -.461E+01 -.235E+01 -.494E+01 0.295E-04 0.433E-03 -.792E-04 0.441E+02 0.665E+02 0.207E+02 -.486E+02 -.726E+02 -.229E+02 0.456E+01 0.607E+01 0.218E+01 -.346E-03 -.469E-03 -.567E-04 -.441E+02 0.665E+02 -.207E+02 0.486E+02 -.726E+02 0.229E+02 -.456E+01 0.607E+01 -.218E+01 0.346E-03 -.469E-03 0.567E-04 -.441E+02 -.665E+02 -.207E+02 0.486E+02 0.726E+02 0.229E+02 -.456E+01 -.607E+01 -.218E+01 0.346E-03 0.469E-03 0.567E-04 0.441E+02 -.665E+02 0.207E+02 -.486E+02 0.726E+02 -.229E+02 0.456E+01 -.607E+01 0.218E+01 -.346E-03 0.469E-03 -.567E-04 -.688E+02 -.219E+02 0.313E+02 0.762E+02 0.221E+02 -.332E+02 -.740E+01 -.258E+00 0.181E+01 -.626E-03 0.745E-04 0.104E-02 0.688E+02 -.219E+02 -.313E+02 -.762E+02 0.221E+02 0.332E+02 0.740E+01 -.258E+00 -.181E+01 0.626E-03 0.747E-04 -.104E-02 0.688E+02 0.219E+02 -.313E+02 -.762E+02 -.221E+02 0.332E+02 0.740E+01 0.258E+00 -.181E+01 0.626E-03 -.745E-04 -.104E-02 -.688E+02 0.219E+02 0.313E+02 0.762E+02 -.221E+02 -.332E+02 -.740E+01 0.258E+00 0.181E+01 -.626E-03 -.747E-04 0.104E-02 -.633E+00 -.478E+02 -.283E+02 -.222E+00 0.520E+02 0.349E+02 0.907E+00 -.427E+01 -.676E+01 0.493E-03 -.431E-03 0.914E-03 0.633E+00 -.478E+02 0.283E+02 0.222E+00 0.520E+02 -.349E+02 -.907E+00 -.427E+01 0.676E+01 -.493E-03 -.431E-03 -.914E-03 0.633E+00 0.478E+02 0.283E+02 0.222E+00 -.520E+02 -.349E+02 -.907E+00 0.427E+01 0.676E+01 -.493E-03 0.431E-03 -.914E-03 -.633E+00 0.478E+02 -.283E+02 -.222E+00 -.520E+02 0.349E+02 0.907E+00 0.427E+01 -.676E+01 0.493E-03 0.431E-03 0.914E-03 -.665E+02 0.401E+02 0.389E+02 0.734E+02 -.433E+02 -.419E+02 -.693E+01 0.317E+01 0.287E+01 -.526E-04 0.112E-03 -.325E-05 0.665E+02 0.401E+02 -.389E+02 -.734E+02 -.433E+02 0.419E+02 0.693E+01 0.317E+01 -.287E+01 0.527E-04 0.112E-03 0.328E-05 0.665E+02 -.401E+02 -.389E+02 -.734E+02 0.433E+02 0.419E+02 0.693E+01 -.317E+01 -.287E+01 0.526E-04 -.112E-03 0.325E-05 -.665E+02 -.401E+02 0.389E+02 0.734E+02 0.433E+02 -.419E+02 -.693E+01 -.317E+01 0.287E+01 -.527E-04 -.112E-03 -.328E-05 0.145E+02 0.515E+02 -.266E+02 -.173E+02 -.566E+02 0.325E+02 0.274E+01 0.507E+01 -.586E+01 0.792E-03 0.590E-04 -.166E-03 -.145E+02 0.515E+02 0.266E+02 0.173E+02 -.566E+02 -.325E+02 -.274E+01 0.507E+01 0.586E+01 -.792E-03 0.590E-04 0.166E-03 -.145E+02 -.515E+02 0.266E+02 0.173E+02 0.566E+02 -.325E+02 -.274E+01 -.507E+01 0.586E+01 -.792E-03 -.590E-04 0.166E-03 0.145E+02 -.515E+02 -.266E+02 -.173E+02 0.566E+02 0.325E+02 0.274E+01 -.507E+01 -.586E+01 0.792E-03 -.590E-04 -.166E-03 -.665E+01 0.801E+02 -.237E+01 0.776E+01 -.878E+02 0.169E+01 -.111E+01 0.770E+01 0.685E+00 -.170E-04 0.166E-03 0.286E-03 0.665E+01 0.801E+02 0.237E+01 -.776E+01 -.878E+02 -.169E+01 0.111E+01 0.770E+01 -.685E+00 0.170E-04 0.166E-03 -.286E-03 0.665E+01 -.801E+02 0.237E+01 -.776E+01 0.878E+02 -.169E+01 0.111E+01 -.770E+01 -.685E+00 0.170E-04 -.166E-03 -.286E-03 -.665E+01 -.801E+02 -.237E+01 0.776E+01 0.878E+02 0.169E+01 -.111E+01 -.770E+01 0.685E+00 -.170E-04 -.166E-03 0.286E-03 0.433E+02 -.831E+01 0.197E+02 -.501E+02 0.990E+01 -.237E+02 0.662E+01 -.153E+01 0.393E+01 0.420E-04 0.587E-05 0.339E-03 -.433E+02 -.831E+01 -.197E+02 0.501E+02 0.990E+01 0.237E+02 -.662E+01 -.153E+01 -.393E+01 -.421E-04 0.582E-05 -.339E-03 -.433E+02 0.831E+01 -.197E+02 0.501E+02 -.990E+01 0.237E+02 -.662E+01 0.153E+01 -.393E+01 -.420E-04 -.587E-05 -.339E-03 0.433E+02 0.831E+01 0.197E+02 -.501E+02 -.990E+01 -.237E+02 0.662E+01 0.153E+01 0.393E+01 0.421E-04 -.582E-05 0.339E-03 -.582E+02 -.406E-05 0.164E+02 0.652E+02 0.268E-12 -.190E+02 -.699E+01 0.000E+00 0.259E+01 0.123E-04 0.251E-07 -.280E-03 0.582E+02 0.406E-05 -.164E+02 -.652E+02 -.158E-12 0.190E+02 0.699E+01 0.000E+00 -.259E+01 -.123E-04 -.251E-07 0.280E-03 0.102E+02 0.796E-06 -.807E+02 -.104E+02 -.163E-12 0.889E+02 0.139E+00 0.000E+00 -.813E+01 0.343E-03 -.478E-08 -.344E-04 -.102E+02 -.796E-06 0.807E+02 0.104E+02 0.175E-12 -.889E+02 -.139E+00 0.000E+00 0.813E+01 -.343E-03 0.478E-08 0.344E-04 ----------------------------------------------------------------------------------------------- 0.116E-10 -.126E-09 -.162E-09 -.659E-12 0.445E-12 0.455E-12 0.355E-14 0.107E-13 0.213E-13 -.654E-11 -.326E-11 0.251E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26224 0.00000 3.91658 -0.031231 0.000000 -0.011847 5.44089 0.00000 5.41139 0.031231 0.000000 0.011847 2.94444 0.00000 8.75060 -0.017059 0.000000 -0.024711 15.75869 0.00000 0.57736 0.017059 0.000000 0.024711 22.64902 5.02855 7.84016 -0.009293 -0.013063 -0.013493 15.62363 5.02855 1.35700 0.009293 -0.013063 0.013493 5.83887 3.09124 1.42240 0.009293 0.013063 0.013493 12.86426 3.09124 7.90556 -0.009293 0.013063 -0.013493 9.35156 0.00000 4.66398 -0.000000 0.000000 -0.000000 -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.45918 4.05989 4.69668 -0.000000 0.000000 -0.000000 14.24394 4.05989 4.63128 -0.000000 0.000000 -0.000000 19.35750 4.04613 2.23601 0.007541 -0.074133 -0.093257 18.91515 4.04613 6.96115 -0.007541 -0.074133 0.093257 9.13038 4.07366 7.02655 -0.007541 0.074133 0.093257 9.57274 4.07366 2.30141 0.007541 0.074133 -0.093257 21.02892 5.37978 4.75705 0.102522 -0.040661 0.006355 17.24373 5.37978 4.44010 -0.102522 -0.040661 -0.006355 7.45896 2.74001 4.50551 -0.102522 0.040661 -0.006355 11.24416 2.74001 4.82245 0.102522 0.040661 0.006355 16.76714 2.73867 9.19638 0.212351 0.058525 -0.135284 21.50551 2.73867 0.00077 -0.212351 0.058525 0.135284 11.72075 5.38112 0.06617 -0.212351 -0.058525 0.135284 6.98238 5.38112 9.26179 0.212351 -0.058525 -0.135284 3.87582 0.00000 2.51469 -0.000874 0.000000 0.018229 14.82731 0.00000 6.81327 0.000874 0.000000 -0.018229 2.11950 0.00000 5.67758 -0.016968 0.000000 -0.039187 16.58363 0.00000 3.65038 0.016968 0.000000 0.039187 22.99771 6.33094 1.16860 -0.039390 0.004325 0.006655 15.27494 6.33094 8.02856 0.039390 0.004325 -0.006655 5.49018 1.78885 8.09396 0.039390 -0.004325 -0.006655 13.21295 1.78885 1.23400 -0.039390 -0.004325 0.006655 20.17062 3.79754 8.54107 -0.067897 0.054983 0.014788 18.10204 3.79754 0.65608 0.067897 0.054983 -0.014788 8.31727 4.32225 0.72148 0.067897 -0.054983 -0.014788 10.38585 4.32225 8.60648 -0.067897 -0.054983 0.014788 20.63043 4.30235 3.83602 -0.039665 0.077696 0.024069 17.64222 4.30235 5.36114 0.039665 0.077696 -0.024069 7.85746 3.81744 5.42654 0.039665 -0.077696 -0.024069 10.84567 3.81744 3.90142 -0.039665 -0.077696 0.024069 20.46487 5.13454 6.10594 0.043782 0.054796 -0.087979 17.80779 5.13454 3.09121 -0.043782 0.054796 0.087979 8.02302 2.98525 3.15661 -0.043782 -0.054796 0.087979 10.68010 2.98525 6.17135 0.043782 -0.054796 -0.087979 20.57817 6.71177 4.24422 0.020707 -0.032375 -0.070174 17.69449 6.71177 4.95294 -0.020707 -0.032375 0.070174 7.90972 1.40802 5.01834 -0.020707 0.032375 0.070174 10.79340 1.40802 4.30962 0.020707 0.032375 -0.070174 20.10859 1.40855 9.00789 -0.006669 -0.160000 -0.064803 18.16406 1.40855 0.18927 0.006669 -0.160000 0.064803 8.37930 6.71124 0.25467 0.006669 0.160000 0.064803 10.32382 6.71124 9.07329 -0.006669 0.160000 -0.064803 20.99242 3.01966 1.38178 -0.032412 -0.007678 -0.056939 17.28023 3.01966 7.81538 0.032412 -0.007678 0.056939 7.49547 5.10013 7.88078 0.032412 0.007678 0.056939 11.20766 5.10013 1.44718 -0.032412 0.007678 -0.056939 22.52085 5.45134 4.85570 -0.174101 0.040329 -0.005202 15.75181 5.45134 4.34146 0.174101 0.040329 0.005202 5.96704 2.66845 4.40686 0.174101 -0.040329 0.005202 12.73608 2.66845 4.92110 -0.174101 -0.040329 -0.005202 3.40237 2.68721 0.13408 0.176129 -0.049522 -0.004653 15.30076 2.68721 9.19388 -0.176129 -0.049522 0.004653 25.08552 5.43258 9.12848 -0.176129 0.049522 0.004653 13.18713 5.43258 0.06868 0.176129 0.049522 -0.004653 0.76142 0.00000 2.21343 -0.048965 0.000000 -0.190134 17.94171 0.00000 7.11453 0.048965 0.000000 0.190134 9.76111 0.00000 6.69196 -0.095592 0.000000 0.015673 8.94202 0.00000 2.63600 0.095592 0.000000 -0.015673 3.54029 2.84395 6.12504 -0.068284 -0.028060 -0.066490 15.16283 2.84395 3.20292 0.068284 -0.028060 0.066490 24.94760 5.27584 3.13752 0.068284 0.028060 0.066490 13.32505 5.27584 6.05964 -0.068284 0.028060 -0.066490 19.97763 5.86753 1.47338 0.102030 0.042256 0.139130 18.29502 5.86753 7.72377 -0.102030 0.042256 -0.139130 8.51026 2.25226 7.78918 -0.102030 -0.042256 -0.139130 10.19287 2.25226 1.53878 0.102030 -0.042256 0.139130 19.39376 2.18352 6.21059 0.061517 0.047174 -0.088843 18.87889 2.18352 2.98657 -0.061517 0.047174 0.088843 9.09412 5.93627 3.05197 -0.061517 -0.047174 0.088843 9.60900 5.93627 6.27599 0.061517 -0.047174 -0.088843 3.54732 2.99714 3.21544 0.052109 -0.024725 -0.013838 15.15580 2.99714 6.11253 -0.052109 -0.024725 0.013838 24.94057 5.12265 6.04712 -0.052109 0.024725 0.013838 13.33209 5.12265 3.15003 0.052109 0.024725 -0.013838 12.04235 0.00000 7.89283 0.055854 0.000000 0.035107 6.66078 0.00000 1.43513 -0.055854 0.000000 -0.035107 1.75078 0.00000 2.14998 0.040611 0.000000 -0.061747 16.95235 0.00000 7.17798 -0.040611 0.000000 0.061747 0.60970 0.00000 3.18008 -0.003850 0.000000 0.030151 18.09343 0.00000 6.14788 0.003850 0.000000 -0.030151 10.69470 0.00000 7.06766 0.021525 0.000000 0.042675 8.00842 0.00000 2.26031 -0.021525 0.000000 -0.042675 9.19105 0.00000 7.48386 0.121016 0.000000 -0.079558 9.51207 0.00000 1.84410 -0.121016 0.000000 0.079558 4.17924 2.49047 6.81243 0.075875 -0.030497 0.095185 14.52389 2.49047 2.51554 -0.075875 -0.030497 -0.095185 24.30865 5.62932 2.45013 -0.075875 0.030497 -0.095185 13.96400 5.62932 6.74702 0.075875 0.030497 0.095185 2.98398 2.07377 5.86243 0.034594 0.008198 -0.026256 15.71914 2.07377 3.46554 -0.034594 0.008198 0.026256 25.50391 6.04602 3.40013 -0.034594 -0.008198 0.026256 12.76875 6.04602 5.79702 0.034594 -0.008198 -0.026256 20.94822 5.90953 1.26377 -0.024901 -0.032338 -0.040032 17.32443 5.90953 7.93338 0.024901 -0.032338 0.040032 7.53967 2.21025 7.99879 0.024901 0.032338 0.040032 11.16346 2.21025 1.32917 -0.024901 0.032338 -0.040032 19.89116 6.39206 2.30188 0.059336 -0.056122 -0.068719 18.38150 6.39206 6.89527 -0.059336 -0.056122 0.068719 8.59673 1.72773 6.96068 -0.059336 0.056122 0.068719 10.10639 1.72773 2.36729 0.059336 0.056122 -0.068719 20.23149 1.79475 5.88458 0.020526 0.040632 -0.068155 18.04116 1.79475 3.31258 -0.020526 0.040632 0.068155 8.25640 6.32504 3.37798 -0.020526 -0.040632 0.068155 10.44673 6.32504 5.94998 0.020526 -0.040632 -0.068155 19.08871 1.56649 6.90685 -0.070488 -0.015735 0.030080 19.18395 1.56649 2.29030 0.070488 -0.015735 -0.030080 9.39918 6.55330 2.35571 0.070488 0.015735 -0.030080 9.30394 6.55330 6.97226 -0.070488 0.015735 0.030080 3.68032 2.02359 3.12245 0.026295 -0.008777 0.017979 15.02281 2.02359 6.20552 -0.026295 -0.008777 -0.017979 24.80757 6.09620 6.14011 -0.026295 0.008777 -0.017979 13.46508 6.09620 3.05704 0.026295 0.008777 0.017979 22.28191 3.17408 2.58481 -0.096593 0.080416 -0.053100 15.99074 3.17408 6.61235 0.096593 0.080416 0.053100 6.20598 4.94571 6.67775 0.096593 -0.080416 0.053100 12.49715 4.94571 2.65021 -0.096593 -0.080416 -0.053100 12.98305 0.00000 7.57377 0.003193 0.000000 -0.014932 5.72007 0.00000 1.75419 -0.003193 0.000000 0.014932 12.05162 0.00000 8.87410 -0.058569 0.000000 0.022139 6.65150 0.00000 0.45386 0.058569 0.000000 -0.022139 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4081829066 eV energy without entropy= -688.4081829066 energy(sigma->0) = -688.40818291 d Force = 0.6054692E-02[ 0.106E-02, 0.111E-01] d Energy = 0.6815435E-02-0.761E-03 d Force =-0.4073707E+01[-0.408E+01,-0.407E+01] d Ewald =-0.2994291E+01-0.108E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1976019E-02 (-0.6594073E+00) number of electron 559.9999950 magnetization augmentation part 35.1562778 magnetization free energy = -0.676030261761E+03 energy without entropy= -0.676030261761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1153500E-01 (-0.1424650E-01) number of electron 559.9999950 magnetization augmentation part 35.1575506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9943 0.9943 free energy = -0.676041796764E+03 energy without entropy= -0.676041796764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1063042E-02 (-0.3089975E-03) number of electron 559.9999950 magnetization augmentation part 35.1589937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 1.0588 1.8782 free energy = -0.676040733722E+03 energy without entropy= -0.676040733722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2309003E-03 (-0.2008731E-03) number of electron 559.9999950 magnetization augmentation part 35.1595634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 2.2176 0.9645 0.9645 free energy = -0.676040502821E+03 energy without entropy= -0.676040502821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1468470E-04 (-0.3042554E-04) number of electron 559.9999950 magnetization augmentation part 35.1593793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 2.3753 1.0955 1.0955 0.8233 free energy = -0.676040517506E+03 energy without entropy= -0.676040517506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.9132345E-06 (-0.8077205E-05) number of electron 559.9999950 magnetization augmentation part 35.1593793 magnetization free energy = -0.676040518419E+03 energy without entropy= -0.676040518419E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3296 2 -35.3296 3 -35.0453 4 -35.0453 5 -34.8698 6 -34.8698 7 -34.8698 8 -34.8698 9 -39.0105 10 -39.6575 11 -38.8524 12 -38.8524 13 -38.7985 14 -38.7985 15 -38.7985 16 -38.7985 17 -94.9567 18 -94.9567 19 -94.9567 20 -94.9567 21 -94.7520 22 -94.7520 23 -94.7520 24 -94.7520 25 -93.8870 26 -93.8870 27 -93.5369 28 -93.5369 29 -93.1922 30 -93.1922 31 -93.1922 32 -93.1922 33 -74.3003 34 -74.3003 35 -74.3003 36 -74.3003 37 -74.4196 38 -74.4196 39 -74.4196 40 -74.4196 41 -74.4687 42 -74.4687 43 -74.4687 44 -74.4687 45 -74.6079 46 -74.6079 47 -74.6079 48 -74.6079 49 -74.4902 50 -74.4902 51 -74.4902 52 -74.4902 53 -74.4091 54 -74.4091 55 -74.4091 56 -74.4091 57 -74.5440 58 -74.5440 59 -74.5440 60 -74.5440 61 -74.0854 62 -74.0854 63 -74.0854 64 -74.0854 65 -75.6299 66 -75.6299 67 -75.0922 68 -75.0922 69 -75.1024 70 -75.1024 71 -75.1024 72 -75.1024 73 -74.7058 74 -74.7058 75 -74.7058 76 -74.7058 77 -75.0434 78 -75.0434 79 -75.0434 80 -75.0434 81 -74.9298 82 -74.9298 83 -74.9298 84 -74.9298 85 -75.0771 86 -75.0771 87 -38.8708 88 -38.8708 89 -39.4007 90 -39.4007 91 -38.0396 92 -38.0396 93 -39.1901 94 -39.1901 95 -38.1922 96 -38.1922 97 -38.1922 98 -38.1922 99 -38.7276 100 -38.7276 101 -38.7276 102 -38.7276 103 -38.0119 104 -38.0119 105 -38.0119 106 -38.0119 107 -38.4962 108 -38.4961 109 -38.4962 110 -38.4961 111 -38.7091 112 -38.7092 113 -38.7091 114 -38.7092 115 -38.7445 116 -38.7445 117 -38.7445 118 -38.7445 119 -38.5238 120 -38.5238 121 -38.5238 122 -38.5238 123 -38.1541 124 -38.1541 125 -38.1541 126 -38.1541 127 -38.5424 128 -38.5424 129 -38.7199 130 -38.7199 E-fermi : -0.1850 XC(G=0): -8.6174 alpha+bet : -7.8442 Fermi energy: -0.1850167294 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0519 2.00000 2 -28.0519 2.00000 3 -27.7837 2.00000 4 -27.7837 2.00000 5 -27.6060 2.00000 6 -27.6059 2.00000 7 -27.5991 2.00000 8 -27.5991 2.00000 9 -23.4001 2.00000 10 -23.3902 2.00000 11 -23.3330 2.00000 12 -23.3300 2.00000 13 -23.1989 2.00000 14 -23.1918 2.00000 15 -23.1399 2.00000 16 -23.1340 2.00000 17 -20.3723 2.00000 18 -20.3620 2.00000 19 -20.0672 2.00000 20 -20.0498 2.00000 21 -19.8193 2.00000 22 -19.8154 2.00000 23 -19.8062 2.00000 24 -19.7888 2.00000 25 -19.7294 2.00000 26 -19.7168 2.00000 27 -19.7142 2.00000 28 -19.7031 2.00000 29 -19.6374 2.00000 30 -19.6302 2.00000 31 -19.6157 2.00000 32 -19.6137 2.00000 33 -19.5813 2.00000 34 -19.5759 2.00000 35 -19.4980 2.00000 36 -19.4786 2.00000 37 -19.3409 2.00000 38 -19.3394 2.00000 39 -19.2368 2.00000 40 -19.2101 2.00000 41 -19.1721 2.00000 42 -19.1642 2.00000 43 -19.1254 2.00000 44 -19.1213 2.00000 45 -19.1181 2.00000 46 -19.1119 2.00000 47 -19.0968 2.00000 48 -19.0821 2.00000 49 -19.0648 2.00000 50 -19.0561 2.00000 51 -19.0172 2.00000 52 -19.0064 2.00000 53 -18.9877 2.00000 54 -18.9661 2.00000 55 -18.9309 2.00000 56 -18.9070 2.00000 57 -18.9019 2.00000 58 -18.8996 2.00000 59 -18.8900 2.00000 60 -18.8781 2.00000 61 -18.8376 2.00000 62 -18.8248 2.00000 63 -13.5602 2.00000 64 -13.5590 2.00000 65 -13.0846 2.00000 66 -13.0843 2.00000 67 -12.9464 2.00000 68 -12.9441 2.00000 69 -12.8133 2.00000 70 -12.8119 2.00000 71 -11.5715 2.00000 72 -11.5714 2.00000 73 -11.5508 2.00000 74 -11.5487 2.00000 75 -11.5260 2.00000 76 -11.5260 2.00000 77 -11.3234 2.00000 78 -11.3222 2.00000 79 -11.2867 2.00000 80 -11.2831 2.00000 81 -11.2755 2.00000 82 -11.2740 2.00000 83 -11.2003 2.00000 84 -11.1937 2.00000 85 -11.1569 2.00000 86 -11.1513 2.00000 87 -11.1216 2.00000 88 -11.1196 2.00000 89 -11.1051 2.00000 90 -11.1037 2.00000 91 -11.1033 2.00000 92 -11.0999 2.00000 93 -11.0873 2.00000 94 -11.0870 2.00000 95 -9.5046 2.00000 96 -9.3195 2.00000 97 -9.2693 2.00000 98 -9.1697 2.00000 99 -9.0839 2.00000 100 -8.8690 2.00000 101 -8.8475 2.00000 102 -8.7187 2.00000 103 -8.1829 2.00000 104 -8.1564 2.00000 105 -7.9910 2.00000 106 -7.9638 2.00000 107 -7.7838 2.00000 108 -7.7238 2.00000 109 -7.7200 2.00000 110 -7.7078 2.00000 111 -7.6127 2.00000 112 -7.5863 2.00000 113 -7.5293 2.00000 114 -7.5287 2.00000 115 -7.5167 2.00000 116 -7.4880 2.00000 117 -7.4642 2.00000 118 -7.4347 2.00000 119 -7.3732 2.00000 120 -7.3729 2.00000 121 -7.2984 2.00000 122 -7.2935 2.00000 123 -7.2054 2.00000 124 -7.0815 2.00000 125 -7.0268 2.00000 126 -7.0068 2.00000 127 -6.9863 2.00000 128 -6.9319 2.00000 129 -6.8370 2.00000 130 -6.7546 2.00000 131 -6.6388 2.00000 132 -6.6268 2.00000 133 -6.6187 2.00000 134 -6.5934 2.00000 135 -6.5721 2.00000 136 -6.5058 2.00000 137 -6.4562 2.00000 138 -6.3780 2.00000 139 -6.3394 2.00000 140 -6.2644 2.00000 141 -6.2519 2.00000 142 -6.2150 2.00000 143 -6.1390 2.00000 144 -6.1286 2.00000 145 -6.0057 2.00000 146 -5.9872 2.00000 147 -5.8170 2.00000 148 -5.7730 2.00000 149 -5.4866 2.00000 150 -5.4688 2.00000 151 -5.3344 2.00000 152 -5.3209 2.00000 153 -5.3155 2.00000 154 -5.2484 2.00000 155 -4.9662 2.00000 156 -4.8959 2.00000 157 -4.8746 2.00000 158 -4.7102 2.00000 159 -4.6639 2.00000 160 -4.6292 2.00000 161 -4.6179 2.00000 162 -4.4670 2.00000 163 -4.4505 2.00000 164 -4.3706 2.00000 165 -4.2623 2.00000 166 -4.2564 2.00000 167 -4.1022 2.00000 168 -4.0678 2.00000 169 -3.8729 2.00000 170 -3.7232 2.00000 171 -3.6566 2.00000 172 -3.6564 2.00000 173 -3.5495 2.00000 174 -3.5280 2.00000 175 -3.5117 2.00000 176 -3.5060 2.00000 177 -3.4811 2.00000 178 -3.4378 2.00000 179 -3.4243 2.00000 180 -3.4223 2.00000 181 -3.3823 2.00000 182 -3.3265 2.00000 183 -3.2870 2.00000 184 -3.2846 2.00000 185 -3.2716 2.00000 186 -3.2464 2.00000 187 -3.1972 2.00000 188 -3.1417 2.00000 189 -3.1388 2.00000 190 -3.0908 2.00000 191 -3.0327 2.00000 192 -3.0291 2.00000 193 -3.0232 2.00000 194 -2.9955 2.00000 195 -2.9659 2.00000 196 -2.9126 2.00000 197 -2.8767 2.00000 198 -2.8677 2.00000 199 -2.8350 2.00000 200 -2.7915 2.00000 201 -2.7914 2.00000 202 -2.7021 2.00000 203 -2.6336 2.00000 204 -2.6261 2.00000 205 -2.6068 2.00000 206 -2.5786 2.00000 207 -2.5755 2.00000 208 -2.5124 2.00000 209 -2.4727 2.00000 210 -2.4245 2.00000 211 -2.3907 2.00000 212 -2.3355 2.00000 213 -2.3140 2.00000 214 -2.3003 2.00000 215 -2.2556 2.00000 216 -2.2553 2.00000 217 -2.2001 2.00000 218 -2.1718 2.00000 219 -2.0487 2.00000 220 -2.0397 2.00000 221 -2.0186 2.00000 222 -1.9651 2.00000 223 -1.8686 2.00000 224 -1.8326 2.00000 225 -1.8070 2.00000 226 -1.7864 2.00000 227 -1.7793 2.00000 228 -1.7411 2.00000 229 -1.6973 2.00000 230 -1.6899 2.00000 231 -1.6579 2.00000 232 -1.6339 2.00000 233 -1.6051 2.00000 234 -1.5989 2.00000 235 -1.5699 2.00000 236 -1.5231 2.00000 237 -1.4876 2.00000 238 -1.4242 2.00000 239 -1.4034 2.00000 240 -1.3803 2.00000 241 -1.3630 2.00000 242 -1.3430 2.00000 243 -1.2618 2.00000 244 -1.2604 2.00000 245 -1.2214 2.00000 246 -1.1670 2.00000 247 -1.1626 2.00000 248 -1.1412 2.00000 249 -1.1085 2.00000 250 -1.0951 2.00000 251 -1.0633 2.00000 252 -1.0289 2.00000 253 -1.0193 2.00000 254 -1.0163 2.00000 255 -0.9916 2.00000 256 -0.9693 2.00000 257 -0.9605 2.00000 258 -0.9587 2.00000 259 -0.9558 2.00000 260 -0.9171 2.00000 261 -0.9129 2.00000 262 -0.9122 2.00000 263 -0.9040 2.00000 264 -0.8604 2.00000 265 -0.8521 2.00000 266 -0.8502 2.00000 267 -0.8253 2.00000 268 -0.8105 2.00000 269 -0.7868 2.00000 270 -0.7763 2.00000 271 -0.7539 2.00000 272 -0.7345 2.00000 273 -0.7064 2.00000 274 -0.6990 2.00000 275 -0.6187 2.00000 276 -0.5942 2.00000 277 -0.5897 2.00000 278 -0.5881 2.00000 279 -0.4646 2.00000 280 -0.4458 2.00000 281 4.5516 0.00000 282 5.5868 0.00000 283 5.8158 0.00000 284 6.2276 0.00000 285 6.3825 0.00000 286 6.5096 0.00000 287 6.5117 0.00000 288 6.6494 0.00000 289 6.6726 0.00000 290 6.7286 0.00000 291 7.0060 0.00000 292 7.0181 0.00000 293 7.0461 0.00000 294 7.1295 0.00000 295 7.2258 0.00000 296 7.2673 0.00000 297 7.3606 0.00000 298 7.4100 0.00000 299 7.4664 0.00000 300 7.5487 0.00000 301 7.6582 0.00000 302 7.6673 0.00000 303 7.7115 0.00000 304 7.7281 0.00000 305 7.7570 0.00000 306 7.8158 0.00000 307 7.8471 0.00000 308 7.8818 0.00000 309 7.9066 0.00000 310 7.9528 0.00000 311 7.9870 0.00000 312 8.0121 0.00000 313 8.0392 0.00000 314 8.0561 0.00000 315 8.1472 0.00000 316 8.1673 0.00000 317 8.1691 0.00000 318 8.1848 0.00000 319 8.2017 0.00000 320 8.2149 0.00000 321 8.2239 0.00000 322 8.2300 0.00000 323 8.3302 0.00000 324 8.3410 0.00000 325 8.4104 0.00000 326 8.4222 0.00000 327 8.4615 0.00000 328 8.4766 0.00000 329 8.4880 0.00000 330 8.5942 0.00000 331 8.6721 0.00000 332 8.6798 0.00000 333 8.6855 0.00000 334 8.7112 0.00000 335 8.7404 0.00000 336 8.7836 0.00000 337 8.7850 0.00000 338 8.7868 0.00000 339 8.8017 0.00000 340 8.8469 0.00000 341 8.8897 0.00000 342 8.9089 0.00000 343 8.9175 0.00000 344 9.0354 0.00000 345 9.0372 0.00000 346 9.0480 0.00000 347 9.0550 0.00000 348 9.0631 0.00000 349 9.0893 0.00000 350 9.1232 0.00000 351 9.1466 0.00000 352 9.2194 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0519 2.00000 2 -28.0519 2.00000 3 -27.7837 2.00000 4 -27.7837 2.00000 5 -27.6060 2.00000 6 -27.6060 2.00000 7 -27.5991 2.00000 8 -27.5991 2.00000 9 -23.3993 2.00000 10 -23.3911 2.00000 11 -23.3339 2.00000 12 -23.3291 2.00000 13 -23.1994 2.00000 14 -23.1912 2.00000 15 -23.1392 2.00000 16 -23.1346 2.00000 17 -20.3723 2.00000 18 -20.3620 2.00000 19 -20.0672 2.00000 20 -20.0499 2.00000 21 -19.8200 2.00000 22 -19.8173 2.00000 23 -19.8018 2.00000 24 -19.7900 2.00000 25 -19.7283 2.00000 26 -19.7239 2.00000 27 -19.7055 2.00000 28 -19.7041 2.00000 29 -19.6373 2.00000 30 -19.6354 2.00000 31 -19.6168 2.00000 32 -19.6142 2.00000 33 -19.5769 2.00000 34 -19.5759 2.00000 35 -19.4970 2.00000 36 -19.4792 2.00000 37 -19.3422 2.00000 38 -19.3372 2.00000 39 -19.2355 2.00000 40 -19.2158 2.00000 41 -19.1769 2.00000 42 -19.1576 2.00000 43 -19.1232 2.00000 44 -19.1189 2.00000 45 -19.1176 2.00000 46 -19.1163 2.00000 47 -19.0977 2.00000 48 -19.0791 2.00000 49 -19.0687 2.00000 50 -19.0491 2.00000 51 -19.0216 2.00000 52 -19.0064 2.00000 53 -18.9881 2.00000 54 -18.9657 2.00000 55 -18.9309 2.00000 56 -18.9081 2.00000 57 -18.9016 2.00000 58 -18.8978 2.00000 59 -18.8901 2.00000 60 -18.8788 2.00000 61 -18.8382 2.00000 62 -18.8244 2.00000 63 -13.5596 2.00000 64 -13.5595 2.00000 65 -13.0848 2.00000 66 -13.0840 2.00000 67 -12.9457 2.00000 68 -12.9449 2.00000 69 -12.8129 2.00000 70 -12.8122 2.00000 71 -11.5718 2.00000 72 -11.5713 2.00000 73 -11.5502 2.00000 74 -11.5493 2.00000 75 -11.5260 2.00000 76 -11.5259 2.00000 77 -11.3228 2.00000 78 -11.3228 2.00000 79 -11.2859 2.00000 80 -11.2851 2.00000 81 -11.2749 2.00000 82 -11.2742 2.00000 83 -11.1972 2.00000 84 -11.1970 2.00000 85 -11.1539 2.00000 86 -11.1538 2.00000 87 -11.1207 2.00000 88 -11.1206 2.00000 89 -11.1052 2.00000 90 -11.1045 2.00000 91 -11.1015 2.00000 92 -11.1011 2.00000 93 -11.0872 2.00000 94 -11.0871 2.00000 95 -9.4765 2.00000 96 -9.3905 2.00000 97 -9.2387 2.00000 98 -9.1477 2.00000 99 -9.0534 2.00000 100 -8.9365 2.00000 101 -8.8154 2.00000 102 -8.7282 2.00000 103 -8.1829 2.00000 104 -8.1575 2.00000 105 -7.9893 2.00000 106 -7.9620 2.00000 107 -7.7776 2.00000 108 -7.7320 2.00000 109 -7.7147 2.00000 110 -7.7131 2.00000 111 -7.5994 2.00000 112 -7.5962 2.00000 113 -7.5283 2.00000 114 -7.5268 2.00000 115 -7.4917 2.00000 116 -7.4908 2.00000 117 -7.4461 2.00000 118 -7.4430 2.00000 119 -7.3921 2.00000 120 -7.3734 2.00000 121 -7.2984 2.00000 122 -7.2339 2.00000 123 -7.2252 2.00000 124 -7.1277 2.00000 125 -7.0776 2.00000 126 -7.0236 2.00000 127 -7.0043 2.00000 128 -6.9371 2.00000 129 -6.7324 2.00000 130 -6.7152 2.00000 131 -6.7087 2.00000 132 -6.6568 2.00000 133 -6.5897 2.00000 134 -6.5721 2.00000 135 -6.5373 2.00000 136 -6.4935 2.00000 137 -6.4851 2.00000 138 -6.4267 2.00000 139 -6.3241 2.00000 140 -6.2762 2.00000 141 -6.2312 2.00000 142 -6.2273 2.00000 143 -6.1324 2.00000 144 -6.1312 2.00000 145 -6.0105 2.00000 146 -5.9793 2.00000 147 -5.8095 2.00000 148 -5.7821 2.00000 149 -5.4752 2.00000 150 -5.4691 2.00000 151 -5.3343 2.00000 152 -5.3331 2.00000 153 -5.3202 2.00000 154 -5.2502 2.00000 155 -4.9240 2.00000 156 -4.9158 2.00000 157 -4.8346 2.00000 158 -4.7743 2.00000 159 -4.6768 2.00000 160 -4.6180 2.00000 161 -4.5741 2.00000 162 -4.4794 2.00000 163 -4.4592 2.00000 164 -4.3798 2.00000 165 -4.2668 2.00000 166 -4.2559 2.00000 167 -4.1065 2.00000 168 -4.0625 2.00000 169 -3.8830 2.00000 170 -3.7278 2.00000 171 -3.6461 2.00000 172 -3.6422 2.00000 173 -3.5645 2.00000 174 -3.5304 2.00000 175 -3.5197 2.00000 176 -3.5169 2.00000 177 -3.4553 2.00000 178 -3.4509 2.00000 179 -3.4471 2.00000 180 -3.4436 2.00000 181 -3.3581 2.00000 182 -3.3457 2.00000 183 -3.2948 2.00000 184 -3.2591 2.00000 185 -3.2271 2.00000 186 -3.2165 2.00000 187 -3.1887 2.00000 188 -3.1636 2.00000 189 -3.1329 2.00000 190 -3.1190 2.00000 191 -3.0410 2.00000 192 -3.0349 2.00000 193 -3.0178 2.00000 194 -2.9663 2.00000 195 -2.9596 2.00000 196 -2.9320 2.00000 197 -2.9045 2.00000 198 -2.8985 2.00000 199 -2.8401 2.00000 200 -2.7964 2.00000 201 -2.7209 2.00000 202 -2.7070 2.00000 203 -2.6305 2.00000 204 -2.6245 2.00000 205 -2.6032 2.00000 206 -2.5996 2.00000 207 -2.5359 2.00000 208 -2.5202 2.00000 209 -2.4718 2.00000 210 -2.4336 2.00000 211 -2.3685 2.00000 212 -2.3642 2.00000 213 -2.2969 2.00000 214 -2.2827 2.00000 215 -2.2676 2.00000 216 -2.2458 2.00000 217 -2.2073 2.00000 218 -2.1986 2.00000 219 -2.0521 2.00000 220 -2.0323 2.00000 221 -2.0161 2.00000 222 -1.9998 2.00000 223 -1.8531 2.00000 224 -1.8165 2.00000 225 -1.8054 2.00000 226 -1.7751 2.00000 227 -1.7621 2.00000 228 -1.7278 2.00000 229 -1.7155 2.00000 230 -1.6967 2.00000 231 -1.6609 2.00000 232 -1.6510 2.00000 233 -1.6202 2.00000 234 -1.5585 2.00000 235 -1.5531 2.00000 236 -1.5423 2.00000 237 -1.5136 2.00000 238 -1.4296 2.00000 239 -1.4008 2.00000 240 -1.3803 2.00000 241 -1.3436 2.00000 242 -1.3433 2.00000 243 -1.2844 2.00000 244 -1.2708 2.00000 245 -1.2364 2.00000 246 -1.1674 2.00000 247 -1.1426 2.00000 248 -1.1225 2.00000 249 -1.0938 2.00000 250 -1.0890 2.00000 251 -1.0771 2.00000 252 -1.0516 2.00000 253 -1.0344 2.00000 254 -1.0137 2.00000 255 -1.0035 2.00000 256 -0.9754 2.00000 257 -0.9550 2.00000 258 -0.9405 2.00000 259 -0.9321 2.00000 260 -0.9196 2.00000 261 -0.9173 2.00000 262 -0.9039 2.00000 263 -0.8896 2.00000 264 -0.8751 2.00000 265 -0.8418 2.00000 266 -0.8360 2.00000 267 -0.8336 2.00000 268 -0.8090 2.00000 269 -0.7898 2.00000 270 -0.7893 2.00000 271 -0.7489 2.00000 272 -0.7410 2.00000 273 -0.7220 2.00000 274 -0.7035 2.00000 275 -0.6438 2.00000 276 -0.5995 2.00000 277 -0.5885 2.00000 278 -0.5464 2.00000 279 -0.4700 2.00000 280 -0.4557 2.00000 281 4.8732 0.00000 282 5.0682 0.00000 283 5.9378 0.00000 284 6.1113 0.00000 285 6.3728 0.00000 286 6.4542 0.00000 287 6.5238 0.00000 288 6.6318 0.00000 289 6.7384 0.00000 290 6.8918 0.00000 291 6.9837 0.00000 292 7.0736 0.00000 293 7.2008 0.00000 294 7.2065 0.00000 295 7.2587 0.00000 296 7.3194 0.00000 297 7.3435 0.00000 298 7.4492 0.00000 299 7.4845 0.00000 300 7.5228 0.00000 301 7.5662 0.00000 302 7.6181 0.00000 303 7.6780 0.00000 304 7.6881 0.00000 305 7.7237 0.00000 306 7.7873 0.00000 307 7.8469 0.00000 308 7.8908 0.00000 309 7.9183 0.00000 310 7.9335 0.00000 311 7.9653 0.00000 312 8.0057 0.00000 313 8.0445 0.00000 314 8.0645 0.00000 315 8.0690 0.00000 316 8.1321 0.00000 317 8.1394 0.00000 318 8.1836 0.00000 319 8.2038 0.00000 320 8.2138 0.00000 321 8.2625 0.00000 322 8.2673 0.00000 323 8.3879 0.00000 324 8.3890 0.00000 325 8.4246 0.00000 326 8.4401 0.00000 327 8.4420 0.00000 328 8.4613 0.00000 329 8.5274 0.00000 330 8.5288 0.00000 331 8.5685 0.00000 332 8.6113 0.00000 333 8.6799 0.00000 334 8.6945 0.00000 335 8.7282 0.00000 336 8.7304 0.00000 337 8.7680 0.00000 338 8.7982 0.00000 339 8.8513 0.00000 340 8.8654 0.00000 341 8.9021 0.00000 342 8.9106 0.00000 343 8.9570 0.00000 344 8.9854 0.00000 345 9.0133 0.00000 346 9.0620 0.00000 347 9.0772 0.00000 348 9.1322 0.00000 349 9.1372 0.00000 350 9.1538 0.00000 351 9.1682 0.00000 352 9.1838 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0519 2.00000 2 -28.0519 2.00000 3 -27.7837 2.00000 4 -27.7837 2.00000 5 -27.6060 2.00000 6 -27.6060 2.00000 7 -27.5991 2.00000 8 -27.5991 2.00000 9 -23.3984 2.00000 10 -23.3920 2.00000 11 -23.3349 2.00000 12 -23.3281 2.00000 13 -23.2000 2.00000 14 -23.1907 2.00000 15 -23.1387 2.00000 16 -23.1352 2.00000 17 -20.3723 2.00000 18 -20.3621 2.00000 19 -20.0671 2.00000 20 -20.0498 2.00000 21 -19.8214 2.00000 22 -19.8175 2.00000 23 -19.7983 2.00000 24 -19.7923 2.00000 25 -19.7339 2.00000 26 -19.7183 2.00000 27 -19.7068 2.00000 28 -19.7017 2.00000 29 -19.6443 2.00000 30 -19.6325 2.00000 31 -19.6167 2.00000 32 -19.6129 2.00000 33 -19.5790 2.00000 34 -19.5726 2.00000 35 -19.4967 2.00000 36 -19.4796 2.00000 37 -19.3433 2.00000 38 -19.3357 2.00000 39 -19.2335 2.00000 40 -19.2202 2.00000 41 -19.1833 2.00000 42 -19.1497 2.00000 43 -19.1244 2.00000 44 -19.1178 2.00000 45 -19.1166 2.00000 46 -19.1129 2.00000 47 -19.1079 2.00000 48 -19.0697 2.00000 49 -19.0691 2.00000 50 -19.0477 2.00000 51 -19.0271 2.00000 52 -19.0070 2.00000 53 -18.9884 2.00000 54 -18.9651 2.00000 55 -18.9289 2.00000 56 -18.9086 2.00000 57 -18.9029 2.00000 58 -18.8967 2.00000 59 -18.8899 2.00000 60 -18.8796 2.00000 61 -18.8389 2.00000 62 -18.8239 2.00000 63 -13.5600 2.00000 64 -13.5591 2.00000 65 -13.0851 2.00000 66 -13.0837 2.00000 67 -12.9457 2.00000 68 -12.9448 2.00000 69 -12.8138 2.00000 70 -12.8111 2.00000 71 -11.5721 2.00000 72 -11.5712 2.00000 73 -11.5499 2.00000 74 -11.5496 2.00000 75 -11.5261 2.00000 76 -11.5258 2.00000 77 -11.3233 2.00000 78 -11.3222 2.00000 79 -11.2859 2.00000 80 -11.2846 2.00000 81 -11.2751 2.00000 82 -11.2750 2.00000 83 -11.2006 2.00000 84 -11.1930 2.00000 85 -11.1563 2.00000 86 -11.1527 2.00000 87 -11.1220 2.00000 88 -11.1191 2.00000 89 -11.1044 2.00000 90 -11.1042 2.00000 91 -11.1041 2.00000 92 -11.0994 2.00000 93 -11.0873 2.00000 94 -11.0871 2.00000 95 -9.5085 2.00000 96 -9.3049 2.00000 97 -9.2484 2.00000 98 -9.1335 2.00000 99 -9.1148 2.00000 100 -8.9197 2.00000 101 -8.9018 2.00000 102 -8.6457 2.00000 103 -8.1827 2.00000 104 -8.1623 2.00000 105 -7.9923 2.00000 106 -7.9610 2.00000 107 -7.7727 2.00000 108 -7.7340 2.00000 109 -7.7291 2.00000 110 -7.7031 2.00000 111 -7.6327 2.00000 112 -7.5360 2.00000 113 -7.5314 2.00000 114 -7.5307 2.00000 115 -7.5020 2.00000 116 -7.4654 2.00000 117 -7.4646 2.00000 118 -7.4577 2.00000 119 -7.3780 2.00000 120 -7.3735 2.00000 121 -7.2995 2.00000 122 -7.2720 2.00000 123 -7.2460 2.00000 124 -7.0879 2.00000 125 -7.0726 2.00000 126 -7.0220 2.00000 127 -6.9969 2.00000 128 -6.8974 2.00000 129 -6.8401 2.00000 130 -6.7703 2.00000 131 -6.6220 2.00000 132 -6.6093 2.00000 133 -6.5987 2.00000 134 -6.5475 2.00000 135 -6.5322 2.00000 136 -6.5072 2.00000 137 -6.4827 2.00000 138 -6.4646 2.00000 139 -6.3346 2.00000 140 -6.2628 2.00000 141 -6.2356 2.00000 142 -6.2155 2.00000 143 -6.1434 2.00000 144 -6.1250 2.00000 145 -6.0197 2.00000 146 -5.9673 2.00000 147 -5.8026 2.00000 148 -5.7913 2.00000 149 -5.4688 2.00000 150 -5.4603 2.00000 151 -5.3884 2.00000 152 -5.3395 2.00000 153 -5.2701 2.00000 154 -5.2500 2.00000 155 -4.9460 2.00000 156 -4.8961 2.00000 157 -4.8115 2.00000 158 -4.7543 2.00000 159 -4.7377 2.00000 160 -4.5865 2.00000 161 -4.5575 2.00000 162 -4.5413 2.00000 163 -4.4190 2.00000 164 -4.3948 2.00000 165 -4.2820 2.00000 166 -4.2508 2.00000 167 -4.0970 2.00000 168 -4.0629 2.00000 169 -3.8901 2.00000 170 -3.7062 2.00000 171 -3.6586 2.00000 172 -3.6546 2.00000 173 -3.5590 2.00000 174 -3.5427 2.00000 175 -3.5378 2.00000 176 -3.4806 2.00000 177 -3.4620 2.00000 178 -3.4617 2.00000 179 -3.4462 2.00000 180 -3.4375 2.00000 181 -3.3694 2.00000 182 -3.3449 2.00000 183 -3.2786 2.00000 184 -3.2722 2.00000 185 -3.2619 2.00000 186 -3.2098 2.00000 187 -3.1721 2.00000 188 -3.1628 2.00000 189 -3.1351 2.00000 190 -3.1026 2.00000 191 -3.0333 2.00000 192 -3.0256 2.00000 193 -3.0056 2.00000 194 -2.9742 2.00000 195 -2.9545 2.00000 196 -2.9426 2.00000 197 -2.9181 2.00000 198 -2.8873 2.00000 199 -2.8003 2.00000 200 -2.7979 2.00000 201 -2.7248 2.00000 202 -2.6714 2.00000 203 -2.6356 2.00000 204 -2.6215 2.00000 205 -2.6183 2.00000 206 -2.6064 2.00000 207 -2.5913 2.00000 208 -2.4902 2.00000 209 -2.4641 2.00000 210 -2.4420 2.00000 211 -2.4064 2.00000 212 -2.3344 2.00000 213 -2.2864 2.00000 214 -2.2832 2.00000 215 -2.2666 2.00000 216 -2.2462 2.00000 217 -2.2035 2.00000 218 -2.1937 2.00000 219 -2.0655 2.00000 220 -2.0530 2.00000 221 -2.0228 2.00000 222 -1.9451 2.00000 223 -1.8726 2.00000 224 -1.8488 2.00000 225 -1.8201 2.00000 226 -1.7720 2.00000 227 -1.7608 2.00000 228 -1.7418 2.00000 229 -1.7125 2.00000 230 -1.6970 2.00000 231 -1.6533 2.00000 232 -1.6239 2.00000 233 -1.6135 2.00000 234 -1.5602 2.00000 235 -1.5467 2.00000 236 -1.5304 2.00000 237 -1.5247 2.00000 238 -1.4278 2.00000 239 -1.4058 2.00000 240 -1.3615 2.00000 241 -1.3550 2.00000 242 -1.3499 2.00000 243 -1.3282 2.00000 244 -1.2564 2.00000 245 -1.2546 2.00000 246 -1.1603 2.00000 247 -1.1302 2.00000 248 -1.1292 2.00000 249 -1.1066 2.00000 250 -1.0944 2.00000 251 -1.0406 2.00000 252 -1.0343 2.00000 253 -1.0338 2.00000 254 -1.0125 2.00000 255 -0.9905 2.00000 256 -0.9647 2.00000 257 -0.9594 2.00000 258 -0.9412 2.00000 259 -0.9269 2.00000 260 -0.9235 2.00000 261 -0.9191 2.00000 262 -0.9168 2.00000 263 -0.9029 2.00000 264 -0.8705 2.00000 265 -0.8503 2.00000 266 -0.8454 2.00000 267 -0.8258 2.00000 268 -0.8186 2.00000 269 -0.8072 2.00000 270 -0.7648 2.00000 271 -0.7632 2.00000 272 -0.7298 2.00000 273 -0.7221 2.00000 274 -0.7049 2.00000 275 -0.6484 2.00000 276 -0.6139 2.00000 277 -0.5858 2.00000 278 -0.5452 2.00000 279 -0.4595 2.00000 280 -0.4536 2.00000 281 5.0428 0.00000 282 5.2873 0.00000 283 5.3104 0.00000 284 6.0620 0.00000 285 6.3234 0.00000 286 6.4792 0.00000 287 6.7131 0.00000 288 6.7396 0.00000 289 6.7396 0.00000 290 6.8387 0.00000 291 7.0909 0.00000 292 7.0972 0.00000 293 7.2158 0.00000 294 7.2666 0.00000 295 7.2955 0.00000 296 7.3247 0.00000 297 7.4092 0.00000 298 7.4321 0.00000 299 7.4691 0.00000 300 7.4888 0.00000 301 7.4961 0.00000 302 7.6549 0.00000 303 7.6967 0.00000 304 7.7443 0.00000 305 7.7596 0.00000 306 7.8020 0.00000 307 7.8244 0.00000 308 7.8287 0.00000 309 7.8863 0.00000 310 7.9175 0.00000 311 7.9541 0.00000 312 7.9880 0.00000 313 7.9991 0.00000 314 8.0194 0.00000 315 8.1168 0.00000 316 8.1207 0.00000 317 8.1722 0.00000 318 8.1826 0.00000 319 8.2058 0.00000 320 8.2412 0.00000 321 8.2525 0.00000 322 8.3222 0.00000 323 8.3398 0.00000 324 8.3574 0.00000 325 8.4194 0.00000 326 8.4298 0.00000 327 8.4451 0.00000 328 8.5115 0.00000 329 8.5311 0.00000 330 8.5426 0.00000 331 8.6072 0.00000 332 8.6086 0.00000 333 8.6232 0.00000 334 8.6721 0.00000 335 8.6802 0.00000 336 8.6964 0.00000 337 8.7660 0.00000 338 8.7705 0.00000 339 8.8031 0.00000 340 8.8571 0.00000 341 8.8714 0.00000 342 8.9088 0.00000 343 8.9091 0.00000 344 8.9869 0.00000 345 8.9956 0.00000 346 9.0124 0.00000 347 9.0232 0.00000 348 9.1047 0.00000 349 9.1482 0.00000 350 9.1948 0.00000 351 9.1992 0.00000 352 9.2017 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0519 2.00000 2 -28.0519 2.00000 3 -27.7837 2.00000 4 -27.7837 2.00000 5 -27.6060 2.00000 6 -27.6059 2.00000 7 -27.5991 2.00000 8 -27.5991 2.00000 9 -23.3997 2.00000 10 -23.3897 2.00000 11 -23.3327 2.00000 12 -23.3297 2.00000 13 -23.1992 2.00000 14 -23.1922 2.00000 15 -23.1400 2.00000 16 -23.1341 2.00000 17 -20.3690 2.00000 18 -20.3652 2.00000 19 -20.0633 2.00000 20 -20.0539 2.00000 21 -19.8254 2.00000 22 -19.8226 2.00000 23 -19.8167 2.00000 24 -19.7671 2.00000 25 -19.7279 2.00000 26 -19.7228 2.00000 27 -19.7161 2.00000 28 -19.6804 2.00000 29 -19.6415 2.00000 30 -19.6338 2.00000 31 -19.6175 2.00000 32 -19.6142 2.00000 33 -19.5788 2.00000 34 -19.5765 2.00000 35 -19.5202 2.00000 36 -19.4548 2.00000 37 -19.3543 2.00000 38 -19.3230 2.00000 39 -19.2354 2.00000 40 -19.2091 2.00000 41 -19.1723 2.00000 42 -19.1648 2.00000 43 -19.1229 2.00000 44 -19.1213 2.00000 45 -19.1173 2.00000 46 -19.1106 2.00000 47 -19.0939 2.00000 48 -19.0821 2.00000 49 -19.0806 2.00000 50 -19.0501 2.00000 51 -19.0227 2.00000 52 -19.0068 2.00000 53 -18.9868 2.00000 54 -18.9659 2.00000 55 -18.9310 2.00000 56 -18.9090 2.00000 57 -18.9063 2.00000 58 -18.8982 2.00000 59 -18.8894 2.00000 60 -18.8770 2.00000 61 -18.8371 2.00000 62 -18.8243 2.00000 63 -13.5631 2.00000 64 -13.5624 2.00000 65 -13.0785 2.00000 66 -13.0775 2.00000 67 -12.9472 2.00000 68 -12.9446 2.00000 69 -12.8139 2.00000 70 -12.8108 2.00000 71 -11.5727 2.00000 72 -11.5718 2.00000 73 -11.5506 2.00000 74 -11.5494 2.00000 75 -11.5299 2.00000 76 -11.5293 2.00000 77 -11.3217 2.00000 78 -11.3207 2.00000 79 -11.2877 2.00000 80 -11.2838 2.00000 81 -11.2754 2.00000 82 -11.2738 2.00000 83 -11.2018 2.00000 84 -11.1946 2.00000 85 -11.1567 2.00000 86 -11.1510 2.00000 87 -11.1217 2.00000 88 -11.1193 2.00000 89 -11.1051 2.00000 90 -11.1048 2.00000 91 -11.1028 2.00000 92 -11.0997 2.00000 93 -11.0870 2.00000 94 -11.0858 2.00000 95 -9.4219 2.00000 96 -9.2609 2.00000 97 -9.2190 2.00000 98 -9.1892 2.00000 99 -9.0069 2.00000 100 -8.9873 2.00000 101 -8.9685 2.00000 102 -8.8029 2.00000 103 -8.1781 2.00000 104 -8.1631 2.00000 105 -7.9823 2.00000 106 -7.9820 2.00000 107 -7.7825 2.00000 108 -7.7593 2.00000 109 -7.7125 2.00000 110 -7.7090 2.00000 111 -7.6013 2.00000 112 -7.5782 2.00000 113 -7.5278 2.00000 114 -7.5266 2.00000 115 -7.4825 2.00000 116 -7.4648 2.00000 117 -7.4540 2.00000 118 -7.4530 2.00000 119 -7.4503 2.00000 120 -7.3301 2.00000 121 -7.3148 2.00000 122 -7.2757 2.00000 123 -7.1898 2.00000 124 -7.1659 2.00000 125 -7.0568 2.00000 126 -6.9592 2.00000 127 -6.9325 2.00000 128 -6.9126 2.00000 129 -6.7715 2.00000 130 -6.7305 2.00000 131 -6.6755 2.00000 132 -6.6296 2.00000 133 -6.5813 2.00000 134 -6.5471 2.00000 135 -6.5450 2.00000 136 -6.4990 2.00000 137 -6.3931 2.00000 138 -6.3757 2.00000 139 -6.3476 2.00000 140 -6.3438 2.00000 141 -6.3100 2.00000 142 -6.2053 2.00000 143 -6.1961 2.00000 144 -6.1481 2.00000 145 -5.9946 2.00000 146 -5.9847 2.00000 147 -5.8155 2.00000 148 -5.7622 2.00000 149 -5.4982 2.00000 150 -5.4752 2.00000 151 -5.3355 2.00000 152 -5.2939 2.00000 153 -5.2560 2.00000 154 -5.2526 2.00000 155 -4.9892 2.00000 156 -4.9001 2.00000 157 -4.8638 2.00000 158 -4.7263 2.00000 159 -4.6777 2.00000 160 -4.6334 2.00000 161 -4.5832 2.00000 162 -4.4779 2.00000 163 -4.4194 2.00000 164 -4.4186 2.00000 165 -4.2343 2.00000 166 -4.2018 2.00000 167 -4.1281 2.00000 168 -4.1104 2.00000 169 -3.8565 2.00000 170 -3.8262 2.00000 171 -3.6979 2.00000 172 -3.6213 2.00000 173 -3.5764 2.00000 174 -3.5587 2.00000 175 -3.5178 2.00000 176 -3.4820 2.00000 177 -3.4605 2.00000 178 -3.4477 2.00000 179 -3.4187 2.00000 180 -3.4052 2.00000 181 -3.2774 2.00000 182 -3.2773 2.00000 183 -3.2408 2.00000 184 -3.2308 2.00000 185 -3.2214 2.00000 186 -3.2181 2.00000 187 -3.1622 2.00000 188 -3.1351 2.00000 189 -3.1211 2.00000 190 -3.1002 2.00000 191 -3.0890 2.00000 192 -3.0350 2.00000 193 -3.0180 2.00000 194 -2.9931 2.00000 195 -2.9716 2.00000 196 -2.9196 2.00000 197 -2.8903 2.00000 198 -2.8902 2.00000 199 -2.8700 2.00000 200 -2.8104 2.00000 201 -2.7487 2.00000 202 -2.6852 2.00000 203 -2.6841 2.00000 204 -2.6675 2.00000 205 -2.6634 2.00000 206 -2.6197 2.00000 207 -2.5985 2.00000 208 -2.5537 2.00000 209 -2.4654 2.00000 210 -2.4516 2.00000 211 -2.3564 2.00000 212 -2.3492 2.00000 213 -2.3369 2.00000 214 -2.3125 2.00000 215 -2.2731 2.00000 216 -2.2178 2.00000 217 -2.1573 2.00000 218 -2.1408 2.00000 219 -2.0714 2.00000 220 -2.0477 2.00000 221 -1.9718 2.00000 222 -1.9399 2.00000 223 -1.8327 2.00000 224 -1.8165 2.00000 225 -1.7892 2.00000 226 -1.7803 2.00000 227 -1.7382 2.00000 228 -1.7099 2.00000 229 -1.6861 2.00000 230 -1.6768 2.00000 231 -1.6748 2.00000 232 -1.6485 2.00000 233 -1.6458 2.00000 234 -1.6289 2.00000 235 -1.6019 2.00000 236 -1.5771 2.00000 237 -1.4665 2.00000 238 -1.4509 2.00000 239 -1.3934 2.00000 240 -1.3757 2.00000 241 -1.3639 2.00000 242 -1.3229 2.00000 243 -1.2681 2.00000 244 -1.2442 2.00000 245 -1.2062 2.00000 246 -1.1548 2.00000 247 -1.1537 2.00000 248 -1.1446 2.00000 249 -1.1030 2.00000 250 -1.0731 2.00000 251 -1.0720 2.00000 252 -1.0680 2.00000 253 -1.0324 2.00000 254 -1.0253 2.00000 255 -1.0235 2.00000 256 -0.9801 2.00000 257 -0.9675 2.00000 258 -0.9644 2.00000 259 -0.9371 2.00000 260 -0.9357 2.00000 261 -0.9172 2.00000 262 -0.9130 2.00000 263 -0.8884 2.00000 264 -0.8727 2.00000 265 -0.8435 2.00000 266 -0.8434 2.00000 267 -0.8293 2.00000 268 -0.8227 2.00000 269 -0.8200 2.00000 270 -0.7988 2.00000 271 -0.7846 2.00000 272 -0.7515 2.00000 273 -0.7213 2.00000 274 -0.6781 2.00000 275 -0.6170 2.00000 276 -0.5994 2.00000 277 -0.5847 2.00000 278 -0.5836 2.00000 279 -0.4668 2.00000 280 -0.4377 2.00000 281 5.1035 0.00000 282 5.2986 0.00000 283 6.0003 0.00000 284 6.0901 0.00000 285 6.0929 0.00000 286 6.2647 0.00000 287 6.7123 0.00000 288 6.7156 0.00000 289 6.7166 0.00000 290 6.8777 0.00000 291 6.9084 0.00000 292 7.0084 0.00000 293 7.0358 0.00000 294 7.0845 0.00000 295 7.2133 0.00000 296 7.2507 0.00000 297 7.3327 0.00000 298 7.3968 0.00000 299 7.4165 0.00000 300 7.5701 0.00000 301 7.5786 0.00000 302 7.6117 0.00000 303 7.6303 0.00000 304 7.7047 0.00000 305 7.7163 0.00000 306 7.7582 0.00000 307 7.8108 0.00000 308 7.8412 0.00000 309 7.8951 0.00000 310 7.9315 0.00000 311 7.9681 0.00000 312 8.0183 0.00000 313 8.0303 0.00000 314 8.0575 0.00000 315 8.0589 0.00000 316 8.1000 0.00000 317 8.1439 0.00000 318 8.2088 0.00000 319 8.2143 0.00000 320 8.2208 0.00000 321 8.3023 0.00000 322 8.3063 0.00000 323 8.4116 0.00000 324 8.4327 0.00000 325 8.4514 0.00000 326 8.4869 0.00000 327 8.5419 0.00000 328 8.5634 0.00000 329 8.5712 0.00000 330 8.6119 0.00000 331 8.6494 0.00000 332 8.6563 0.00000 333 8.6946 0.00000 334 8.7834 0.00000 335 8.7896 0.00000 336 8.8015 0.00000 337 8.8055 0.00000 338 8.8465 0.00000 339 8.8548 0.00000 340 8.9143 0.00000 341 8.9319 0.00000 342 8.9321 0.00000 343 8.9374 0.00000 344 8.9905 0.00000 345 8.9977 0.00000 346 9.0798 0.00000 347 9.0883 0.00000 348 9.0912 0.00000 349 9.0983 0.00000 350 9.1242 0.00000 351 9.1934 0.00000 352 9.2227 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0519 2.00000 2 -28.0519 2.00000 3 -27.7837 2.00000 4 -27.7837 2.00000 5 -27.6060 2.00000 6 -27.6060 2.00000 7 -27.5991 2.00000 8 -27.5991 2.00000 9 -23.3988 2.00000 10 -23.3906 2.00000 11 -23.3338 2.00000 12 -23.3288 2.00000 13 -23.1999 2.00000 14 -23.1916 2.00000 15 -23.1395 2.00000 16 -23.1348 2.00000 17 -20.3692 2.00000 18 -20.3654 2.00000 19 -20.0633 2.00000 20 -20.0541 2.00000 21 -19.8360 2.00000 22 -19.8198 2.00000 23 -19.8040 2.00000 24 -19.7702 2.00000 25 -19.7363 2.00000 26 -19.7219 2.00000 27 -19.7096 2.00000 28 -19.6825 2.00000 29 -19.6400 2.00000 30 -19.6363 2.00000 31 -19.6204 2.00000 32 -19.6117 2.00000 33 -19.5778 2.00000 34 -19.5764 2.00000 35 -19.5189 2.00000 36 -19.4563 2.00000 37 -19.3548 2.00000 38 -19.3206 2.00000 39 -19.2341 2.00000 40 -19.2158 2.00000 41 -19.1770 2.00000 42 -19.1578 2.00000 43 -19.1244 2.00000 44 -19.1212 2.00000 45 -19.1142 2.00000 46 -19.1105 2.00000 47 -19.0992 2.00000 48 -19.0774 2.00000 49 -19.0755 2.00000 50 -19.0554 2.00000 51 -19.0228 2.00000 52 -19.0080 2.00000 53 -18.9872 2.00000 54 -18.9645 2.00000 55 -18.9319 2.00000 56 -18.9086 2.00000 57 -18.9038 2.00000 58 -18.8992 2.00000 59 -18.8897 2.00000 60 -18.8785 2.00000 61 -18.8375 2.00000 62 -18.8240 2.00000 63 -13.5627 2.00000 64 -13.5627 2.00000 65 -13.0784 2.00000 66 -13.0776 2.00000 67 -12.9462 2.00000 68 -12.9456 2.00000 69 -12.8124 2.00000 70 -12.8121 2.00000 71 -11.5726 2.00000 72 -11.5721 2.00000 73 -11.5504 2.00000 74 -11.5496 2.00000 75 -11.5297 2.00000 76 -11.5295 2.00000 77 -11.3213 2.00000 78 -11.3212 2.00000 79 -11.2867 2.00000 80 -11.2857 2.00000 81 -11.2749 2.00000 82 -11.2741 2.00000 83 -11.1984 2.00000 84 -11.1982 2.00000 85 -11.1537 2.00000 86 -11.1536 2.00000 87 -11.1206 2.00000 88 -11.1204 2.00000 89 -11.1054 2.00000 90 -11.1051 2.00000 91 -11.1012 2.00000 92 -11.1010 2.00000 93 -11.0864 2.00000 94 -11.0863 2.00000 95 -9.4250 2.00000 96 -9.2459 2.00000 97 -9.2160 2.00000 98 -9.1907 2.00000 99 -9.0109 2.00000 100 -8.9998 2.00000 101 -8.9731 2.00000 102 -8.7949 2.00000 103 -8.1782 2.00000 104 -8.1636 2.00000 105 -7.9832 2.00000 106 -7.9798 2.00000 107 -7.7913 2.00000 108 -7.7424 2.00000 109 -7.7149 2.00000 110 -7.7064 2.00000 111 -7.6176 2.00000 112 -7.5905 2.00000 113 -7.5350 2.00000 114 -7.4971 2.00000 115 -7.4898 2.00000 116 -7.4805 2.00000 117 -7.4649 2.00000 118 -7.4551 2.00000 119 -7.3954 2.00000 120 -7.3455 2.00000 121 -7.3077 2.00000 122 -7.2704 2.00000 123 -7.2014 2.00000 124 -7.1669 2.00000 125 -7.0860 2.00000 126 -6.9488 2.00000 127 -6.9318 2.00000 128 -6.9134 2.00000 129 -6.7366 2.00000 130 -6.7274 2.00000 131 -6.6993 2.00000 132 -6.6560 2.00000 133 -6.5562 2.00000 134 -6.5504 2.00000 135 -6.5437 2.00000 136 -6.5105 2.00000 137 -6.4027 2.00000 138 -6.3599 2.00000 139 -6.3484 2.00000 140 -6.3256 2.00000 141 -6.3129 2.00000 142 -6.2060 2.00000 143 -6.1793 2.00000 144 -6.1773 2.00000 145 -5.9994 2.00000 146 -5.9773 2.00000 147 -5.7996 2.00000 148 -5.7786 2.00000 149 -5.4752 2.00000 150 -5.4734 2.00000 151 -5.3324 2.00000 152 -5.3089 2.00000 153 -5.2771 2.00000 154 -5.2515 2.00000 155 -4.9512 2.00000 156 -4.9496 2.00000 157 -4.8174 2.00000 158 -4.7637 2.00000 159 -4.6911 2.00000 160 -4.5982 2.00000 161 -4.5646 2.00000 162 -4.4797 2.00000 163 -4.4504 2.00000 164 -4.4205 2.00000 165 -4.2463 2.00000 166 -4.1976 2.00000 167 -4.1256 2.00000 168 -4.1156 2.00000 169 -3.8569 2.00000 170 -3.8178 2.00000 171 -3.7001 2.00000 172 -3.6309 2.00000 173 -3.5822 2.00000 174 -3.5374 2.00000 175 -3.5114 2.00000 176 -3.5002 2.00000 177 -3.4574 2.00000 178 -3.4359 2.00000 179 -3.4335 2.00000 180 -3.4067 2.00000 181 -3.3191 2.00000 182 -3.2433 2.00000 183 -3.2403 2.00000 184 -3.2176 2.00000 185 -3.2117 2.00000 186 -3.1977 2.00000 187 -3.1519 2.00000 188 -3.1505 2.00000 189 -3.1310 2.00000 190 -3.0924 2.00000 191 -3.0831 2.00000 192 -3.0601 2.00000 193 -3.0471 2.00000 194 -2.9427 2.00000 195 -2.9425 2.00000 196 -2.9284 2.00000 197 -2.8991 2.00000 198 -2.8589 2.00000 199 -2.8414 2.00000 200 -2.8233 2.00000 201 -2.7592 2.00000 202 -2.7499 2.00000 203 -2.6853 2.00000 204 -2.6799 2.00000 205 -2.6362 2.00000 206 -2.6348 2.00000 207 -2.5980 2.00000 208 -2.5846 2.00000 209 -2.4411 2.00000 210 -2.4130 2.00000 211 -2.3583 2.00000 212 -2.3431 2.00000 213 -2.3378 2.00000 214 -2.3251 2.00000 215 -2.2527 2.00000 216 -2.2408 2.00000 217 -2.1749 2.00000 218 -2.1420 2.00000 219 -2.0704 2.00000 220 -2.0495 2.00000 221 -1.9666 2.00000 222 -1.9481 2.00000 223 -1.8295 2.00000 224 -1.8221 2.00000 225 -1.8002 2.00000 226 -1.7857 2.00000 227 -1.7449 2.00000 228 -1.7084 2.00000 229 -1.7004 2.00000 230 -1.6702 2.00000 231 -1.6642 2.00000 232 -1.6518 2.00000 233 -1.6516 2.00000 234 -1.6117 2.00000 235 -1.5677 2.00000 236 -1.5597 2.00000 237 -1.4831 2.00000 238 -1.4728 2.00000 239 -1.4096 2.00000 240 -1.3647 2.00000 241 -1.3441 2.00000 242 -1.3309 2.00000 243 -1.2762 2.00000 244 -1.2584 2.00000 245 -1.2348 2.00000 246 -1.1642 2.00000 247 -1.1287 2.00000 248 -1.1206 2.00000 249 -1.1009 2.00000 250 -1.0970 2.00000 251 -1.0717 2.00000 252 -1.0649 2.00000 253 -1.0217 2.00000 254 -1.0182 2.00000 255 -1.0121 2.00000 256 -0.9902 2.00000 257 -0.9672 2.00000 258 -0.9518 2.00000 259 -0.9414 2.00000 260 -0.9232 2.00000 261 -0.9074 2.00000 262 -0.8917 2.00000 263 -0.8915 2.00000 264 -0.8713 2.00000 265 -0.8643 2.00000 266 -0.8466 2.00000 267 -0.8250 2.00000 268 -0.8122 2.00000 269 -0.8090 2.00000 270 -0.7976 2.00000 271 -0.7923 2.00000 272 -0.7849 2.00000 273 -0.7139 2.00000 274 -0.6997 2.00000 275 -0.6411 2.00000 276 -0.6006 2.00000 277 -0.5884 2.00000 278 -0.5404 2.00000 279 -0.4643 2.00000 280 -0.4542 2.00000 281 5.2465 0.00000 282 5.5158 0.00000 283 5.6632 0.00000 284 5.7189 0.00000 285 6.2542 0.00000 286 6.4129 0.00000 287 6.5224 0.00000 288 6.5436 0.00000 289 6.8062 0.00000 290 6.8477 0.00000 291 7.0021 0.00000 292 7.1197 0.00000 293 7.1310 0.00000 294 7.2085 0.00000 295 7.2291 0.00000 296 7.2746 0.00000 297 7.3125 0.00000 298 7.4061 0.00000 299 7.4595 0.00000 300 7.5239 0.00000 301 7.5433 0.00000 302 7.5852 0.00000 303 7.6314 0.00000 304 7.7515 0.00000 305 7.7718 0.00000 306 7.8219 0.00000 307 7.8565 0.00000 308 7.8785 0.00000 309 7.8849 0.00000 310 7.9212 0.00000 311 7.9557 0.00000 312 7.9688 0.00000 313 8.0033 0.00000 314 8.0614 0.00000 315 8.0856 0.00000 316 8.1057 0.00000 317 8.1078 0.00000 318 8.1745 0.00000 319 8.1780 0.00000 320 8.2340 0.00000 321 8.2799 0.00000 322 8.3359 0.00000 323 8.3622 0.00000 324 8.4045 0.00000 325 8.4499 0.00000 326 8.4730 0.00000 327 8.5012 0.00000 328 8.5173 0.00000 329 8.5732 0.00000 330 8.5790 0.00000 331 8.6255 0.00000 332 8.6563 0.00000 333 8.6775 0.00000 334 8.7164 0.00000 335 8.7587 0.00000 336 8.7879 0.00000 337 8.7972 0.00000 338 8.8155 0.00000 339 8.8676 0.00000 340 8.8723 0.00000 341 8.9228 0.00000 342 8.9405 0.00000 343 9.0078 0.00000 344 9.0153 0.00000 345 9.0487 0.00000 346 9.0511 0.00000 347 9.0792 0.00000 348 9.0965 0.00000 349 9.1473 0.00000 350 9.2268 0.00000 351 9.2334 0.00000 352 9.2373 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0519 2.00000 2 -28.0519 2.00000 3 -27.7837 2.00000 4 -27.7837 2.00000 5 -27.6060 2.00000 6 -27.6059 2.00000 7 -27.5991 2.00000 8 -27.5991 2.00000 9 -23.3979 2.00000 10 -23.3915 2.00000 11 -23.3348 2.00000 12 -23.3279 2.00000 13 -23.2005 2.00000 14 -23.1910 2.00000 15 -23.1389 2.00000 16 -23.1354 2.00000 17 -20.3692 2.00000 18 -20.3654 2.00000 19 -20.0631 2.00000 20 -20.0541 2.00000 21 -19.8401 2.00000 22 -19.8189 2.00000 23 -19.7945 2.00000 24 -19.7725 2.00000 25 -19.7464 2.00000 26 -19.7164 2.00000 27 -19.7079 2.00000 28 -19.6856 2.00000 29 -19.6388 2.00000 30 -19.6379 2.00000 31 -19.6206 2.00000 32 -19.6094 2.00000 33 -19.5771 2.00000 34 -19.5760 2.00000 35 -19.5193 2.00000 36 -19.4578 2.00000 37 -19.3558 2.00000 38 -19.3177 2.00000 39 -19.2325 2.00000 40 -19.2207 2.00000 41 -19.1840 2.00000 42 -19.1499 2.00000 43 -19.1250 2.00000 44 -19.1193 2.00000 45 -19.1124 2.00000 46 -19.1096 2.00000 47 -19.1057 2.00000 48 -19.0782 2.00000 49 -19.0694 2.00000 50 -19.0506 2.00000 51 -19.0298 2.00000 52 -19.0078 2.00000 53 -18.9878 2.00000 54 -18.9643 2.00000 55 -18.9330 2.00000 56 -18.9089 2.00000 57 -18.9011 2.00000 58 -18.8997 2.00000 59 -18.8892 2.00000 60 -18.8798 2.00000 61 -18.8380 2.00000 62 -18.8236 2.00000 63 -13.5631 2.00000 64 -13.5624 2.00000 65 -13.0782 2.00000 66 -13.0778 2.00000 67 -12.9466 2.00000 68 -12.9452 2.00000 69 -12.8139 2.00000 70 -12.8105 2.00000 71 -11.5725 2.00000 72 -11.5723 2.00000 73 -11.5515 2.00000 74 -11.5485 2.00000 75 -11.5297 2.00000 76 -11.5295 2.00000 77 -11.3218 2.00000 78 -11.3206 2.00000 79 -11.2868 2.00000 80 -11.2851 2.00000 81 -11.2750 2.00000 82 -11.2748 2.00000 83 -11.2024 2.00000 84 -11.1937 2.00000 85 -11.1561 2.00000 86 -11.1523 2.00000 87 -11.1222 2.00000 88 -11.1187 2.00000 89 -11.1059 2.00000 90 -11.1044 2.00000 91 -11.1032 2.00000 92 -11.0993 2.00000 93 -11.0870 2.00000 94 -11.0856 2.00000 95 -9.4271 2.00000 96 -9.2353 2.00000 97 -9.2095 2.00000 98 -9.1845 2.00000 99 -9.0510 2.00000 100 -8.9836 2.00000 101 -8.9755 2.00000 102 -8.7885 2.00000 103 -8.1795 2.00000 104 -8.1653 2.00000 105 -7.9832 2.00000 106 -7.9773 2.00000 107 -7.7958 2.00000 108 -7.7232 2.00000 109 -7.7218 2.00000 110 -7.6980 2.00000 111 -7.6165 2.00000 112 -7.6154 2.00000 113 -7.5196 2.00000 114 -7.5079 2.00000 115 -7.4990 2.00000 116 -7.4949 2.00000 117 -7.4644 2.00000 118 -7.4348 2.00000 119 -7.3866 2.00000 120 -7.3249 2.00000 121 -7.3221 2.00000 122 -7.2510 2.00000 123 -7.2189 2.00000 124 -7.2106 2.00000 125 -7.0662 2.00000 126 -6.9464 2.00000 127 -6.9023 2.00000 128 -6.8926 2.00000 129 -6.7618 2.00000 130 -6.7459 2.00000 131 -6.7258 2.00000 132 -6.6029 2.00000 133 -6.6019 2.00000 134 -6.5767 2.00000 135 -6.5219 2.00000 136 -6.4967 2.00000 137 -6.4035 2.00000 138 -6.3448 2.00000 139 -6.3392 2.00000 140 -6.3186 2.00000 141 -6.3185 2.00000 142 -6.2167 2.00000 143 -6.2061 2.00000 144 -6.1507 2.00000 145 -6.0176 2.00000 146 -5.9546 2.00000 147 -5.7970 2.00000 148 -5.7877 2.00000 149 -5.4728 2.00000 150 -5.4456 2.00000 151 -5.3513 2.00000 152 -5.3331 2.00000 153 -5.2696 2.00000 154 -5.2364 2.00000 155 -4.9795 2.00000 156 -4.9331 2.00000 157 -4.8254 2.00000 158 -4.7540 2.00000 159 -4.7043 2.00000 160 -4.5607 2.00000 161 -4.5570 2.00000 162 -4.5035 2.00000 163 -4.4590 2.00000 164 -4.4322 2.00000 165 -4.2301 2.00000 166 -4.2116 2.00000 167 -4.1238 2.00000 168 -4.1208 2.00000 169 -3.8521 2.00000 170 -3.8150 2.00000 171 -3.7038 2.00000 172 -3.6498 2.00000 173 -3.5638 2.00000 174 -3.5203 2.00000 175 -3.5083 2.00000 176 -3.4943 2.00000 177 -3.4631 2.00000 178 -3.4560 2.00000 179 -3.4305 2.00000 180 -3.4109 2.00000 181 -3.2733 2.00000 182 -3.2721 2.00000 183 -3.2624 2.00000 184 -3.2239 2.00000 185 -3.2218 2.00000 186 -3.1612 2.00000 187 -3.1406 2.00000 188 -3.1145 2.00000 189 -3.1130 2.00000 190 -3.1030 2.00000 191 -3.0747 2.00000 192 -3.0721 2.00000 193 -3.0447 2.00000 194 -3.0078 2.00000 195 -2.9826 2.00000 196 -2.9166 2.00000 197 -2.8925 2.00000 198 -2.8536 2.00000 199 -2.8293 2.00000 200 -2.8148 2.00000 201 -2.7456 2.00000 202 -2.7131 2.00000 203 -2.6999 2.00000 204 -2.6746 2.00000 205 -2.6640 2.00000 206 -2.6153 2.00000 207 -2.5780 2.00000 208 -2.5773 2.00000 209 -2.4929 2.00000 210 -2.4152 2.00000 211 -2.3621 2.00000 212 -2.3549 2.00000 213 -2.3172 2.00000 214 -2.3117 2.00000 215 -2.2565 2.00000 216 -2.2353 2.00000 217 -2.1836 2.00000 218 -2.1390 2.00000 219 -2.0748 2.00000 220 -2.0524 2.00000 221 -1.9721 2.00000 222 -1.9541 2.00000 223 -1.8471 2.00000 224 -1.8202 2.00000 225 -1.8122 2.00000 226 -1.7789 2.00000 227 -1.7451 2.00000 228 -1.7134 2.00000 229 -1.7084 2.00000 230 -1.6659 2.00000 231 -1.6617 2.00000 232 -1.6498 2.00000 233 -1.6246 2.00000 234 -1.6106 2.00000 235 -1.5662 2.00000 236 -1.5365 2.00000 237 -1.4828 2.00000 238 -1.4754 2.00000 239 -1.4192 2.00000 240 -1.3574 2.00000 241 -1.3561 2.00000 242 -1.3366 2.00000 243 -1.3127 2.00000 244 -1.2897 2.00000 245 -1.2045 2.00000 246 -1.1593 2.00000 247 -1.1386 2.00000 248 -1.1179 2.00000 249 -1.1146 2.00000 250 -1.0731 2.00000 251 -1.0642 2.00000 252 -1.0489 2.00000 253 -1.0156 2.00000 254 -1.0004 2.00000 255 -1.0003 2.00000 256 -0.9816 2.00000 257 -0.9732 2.00000 258 -0.9456 2.00000 259 -0.9269 2.00000 260 -0.9232 2.00000 261 -0.9168 2.00000 262 -0.9147 2.00000 263 -0.9046 2.00000 264 -0.8725 2.00000 265 -0.8542 2.00000 266 -0.8525 2.00000 267 -0.8387 2.00000 268 -0.8311 2.00000 269 -0.8029 2.00000 270 -0.7958 2.00000 271 -0.7854 2.00000 272 -0.7697 2.00000 273 -0.7193 2.00000 274 -0.7015 2.00000 275 -0.6531 2.00000 276 -0.6151 2.00000 277 -0.5810 2.00000 278 -0.5356 2.00000 279 -0.4591 2.00000 280 -0.4502 2.00000 281 5.3345 0.00000 282 5.5345 0.00000 283 5.7587 0.00000 284 5.8579 0.00000 285 5.8810 0.00000 286 6.1567 0.00000 287 6.4702 0.00000 288 6.6641 0.00000 289 6.7367 0.00000 290 6.8327 0.00000 291 7.1171 0.00000 292 7.1303 0.00000 293 7.2319 0.00000 294 7.2464 0.00000 295 7.2547 0.00000 296 7.2733 0.00000 297 7.3567 0.00000 298 7.4385 0.00000 299 7.4512 0.00000 300 7.5119 0.00000 301 7.5722 0.00000 302 7.7028 0.00000 303 7.7263 0.00000 304 7.7482 0.00000 305 7.7638 0.00000 306 7.7762 0.00000 307 7.7958 0.00000 308 7.8517 0.00000 309 7.8844 0.00000 310 7.9627 0.00000 311 8.0079 0.00000 312 8.0103 0.00000 313 8.0466 0.00000 314 8.0791 0.00000 315 8.0832 0.00000 316 8.0962 0.00000 317 8.1277 0.00000 318 8.2046 0.00000 319 8.2052 0.00000 320 8.2216 0.00000 321 8.2364 0.00000 322 8.2409 0.00000 323 8.2539 0.00000 324 8.2929 0.00000 325 8.4248 0.00000 326 8.4525 0.00000 327 8.4610 0.00000 328 8.5958 0.00000 329 8.6019 0.00000 330 8.6038 0.00000 331 8.6375 0.00000 332 8.6385 0.00000 333 8.6541 0.00000 334 8.6917 0.00000 335 8.7194 0.00000 336 8.7429 0.00000 337 8.7533 0.00000 338 8.7720 0.00000 339 8.8293 0.00000 340 8.8321 0.00000 341 8.9205 0.00000 342 8.9467 0.00000 343 9.0054 0.00000 344 9.0388 0.00000 345 9.0810 0.00000 346 9.0939 0.00000 347 9.1374 0.00000 348 9.1434 0.00000 349 9.2025 0.00000 350 9.2212 0.00000 351 9.2322 0.00000 352 9.2740 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.720 0.136 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 0.136 -2.151 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.743 -0.000 0.000 -16.496 -0.000 0.000 -0.001 -0.001 -0.000 -16.746 0.001 -0.000 -16.499 0.001 -0.002 -0.003 0.000 0.001 -16.745 0.000 0.001 -16.499 -0.000 -0.000 -16.496 -0.000 0.000 -16.246 -0.000 0.000 -0.001 -0.001 -0.000 -16.499 0.001 -0.000 -16.249 0.001 -0.002 -0.003 0.000 0.001 -16.499 0.000 0.001 -16.249 0.000 0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.013 -0.041 0.000 0.014 0.041 0.000 0.000 0.001 -0.001 0.001 -0.006 0.219 0.000 0.069 0.057 0.000 -0.060 -0.035 0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 3.391 0.000 0.000 -1.357 0.000 0.000 0.040 0.007 0.000 0.000 0.000 -0.013 0.069 0.000 3.243 0.008 0.000 -1.246 0.002 0.000 0.000 0.032 -0.010 -0.007 -0.041 0.057 0.000 0.008 3.232 0.000 0.002 -1.227 0.000 0.000 -0.025 -0.014 0.001 0.000 0.000 -1.357 0.000 0.000 1.334 0.000 0.000 -0.031 -0.006 0.000 0.000 0.000 0.014 -0.060 0.000 -1.246 0.002 0.000 1.259 -0.012 0.000 0.000 -0.026 0.013 0.006 0.041 -0.035 0.000 0.002 -1.227 0.000 -0.012 1.233 0.000 0.000 0.020 0.013 0.003 0.000 0.000 0.040 0.000 0.000 -0.031 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 -0.006 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.032 -0.025 0.000 -0.026 0.020 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.010 -0.014 0.000 0.013 0.013 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.007 0.001 0.000 0.006 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2968653 Edisp (eV): -12.38635 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1149.68945 1149.68945 1149.68945 Ewald -5208.99800 -8038.66020 -7702.29359 0.00000 -0.00000 400.99870 Hartree 5879.97465 3979.59190 4230.70373 0.00000 0.00003 350.54043 E(xc) -2508.79322 -2514.08886 -2512.63608 0.00016 0.00002 0.77782 Local -8912.05029 -4387.95715 -4890.91073 0.00173 -0.00002 -766.54090 n-local -687.42682 -696.19652 -695.78084 -0.01310 -0.00060 -2.18873 augment 155.49640 168.16315 161.65581 -0.00158 0.00009 1.95529 Kinetic 10144.59645 10352.65882 10273.10424 0.06278 0.00474 13.89540 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.22561 -13.84784 -13.80305 -0.00000 0.00000 0.44364 ------------------------------------------------------------------------------------- Total -0.73700 -0.64725 -0.27107 0.00000 0.00000 -0.11835 in kB -0.78621 -0.69046 -0.28916 0.00000 0.00000 -0.12625 external pressure = -0.59 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1501.91 direct lattice vectors reciprocal lattice vectors 19.581096326 0.000000000 -0.132343151 0.051101344 -0.061623491 0.004687328 9.790548163 8.113788946 -0.066171576 0.000000000 0.123246982 0.000000000 -0.867653298 0.000000000 9.459174035 0.000714958 0.000000000 0.105783056 length of vectors 19.581543556 12.715847713 9.498883917 0.080192101 0.123246982 0.105785472 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 -.148E-06 0.616E+02 0.131E+03 0.440E-11 -.621E+02 0.973E+00 0.000E+00 0.384E+00 -.241E-02 0.230E-07 0.539E-03 0.132E+03 0.148E-06 -.616E+02 -.131E+03 -.450E-11 0.621E+02 -.973E+00 0.000E+00 -.384E+00 0.241E-02 -.230E-07 -.539E-03 -.139E+03 -.287E-05 0.777E+02 0.139E+03 0.105E-10 -.776E+02 0.753E+00 0.000E+00 -.137E+00 -.106E-01 -.323E-07 -.380E-02 0.139E+03 0.287E-05 -.777E+02 -.139E+03 -.129E-10 0.776E+02 -.753E+00 0.000E+00 0.137E+00 0.106E-01 0.323E-07 0.380E-02 -.273E+02 -.769E+02 -.700E+02 0.267E+02 0.762E+02 0.704E+02 0.506E+00 0.662E+00 -.270E+00 -.271E-04 -.198E-02 -.262E-02 0.273E+02 -.769E+02 0.700E+02 -.267E+02 0.762E+02 -.704E+02 -.506E+00 0.662E+00 0.270E+00 0.270E-04 -.198E-02 0.262E-02 0.273E+02 0.769E+02 0.700E+02 -.267E+02 -.762E+02 -.704E+02 -.506E+00 -.662E+00 0.270E+00 0.271E-04 0.198E-02 0.262E-02 -.273E+02 0.769E+02 -.700E+02 0.267E+02 -.762E+02 0.704E+02 0.506E+00 -.662E+00 -.270E+00 -.270E-04 0.198E-02 -.262E-02 -.436E-12 0.353E-13 -.255E-11 0.155E-12 -.256E-12 -.475E-12 -.142E-24 0.000E+00 -.207E-24 -.626E-12 -.285E-12 0.370E-12 -.110E-13 0.219E-13 0.138E-13 0.190E-12 0.839E-12 0.247E-12 -.181E-24 0.000E+00 0.000E+00 -.132E-13 0.246E-12 0.151E-12 -.352E-13 -.299E-13 0.531E-14 -.199E-12 -.627E-13 -.682E-12 0.181E-24 0.000E+00 -.207E-24 0.112E-12 -.416E-12 -.168E-12 -.544E-12 -.372E-12 0.203E-11 0.194E-12 0.327E-12 0.355E-12 -.233E-24 0.000E+00 0.000E+00 0.630E-12 -.210E-12 0.661E-12 0.149E+01 0.186E+01 0.108E+01 -.155E+01 -.163E+01 -.134E+01 0.777E-01 -.253E+00 0.187E+00 -.356E-04 -.102E-02 -.494E-04 -.149E+01 0.186E+01 -.108E+01 0.155E+01 -.163E+01 0.134E+01 -.777E-01 -.253E+00 -.187E+00 0.357E-04 -.102E-02 0.494E-04 -.149E+01 -.186E+01 -.108E+01 0.155E+01 0.163E+01 0.134E+01 -.777E-01 0.253E+00 -.187E+00 0.356E-04 0.102E-02 0.494E-04 0.149E+01 -.186E+01 0.108E+01 -.155E+01 0.163E+01 -.134E+01 0.777E-01 0.253E+00 0.187E+00 -.357E-04 0.102E-02 -.494E-04 -.504E+02 0.331E+00 -.352E+01 0.492E+02 -.223E+01 0.320E+01 0.122E+01 0.187E+01 0.321E+00 -.358E-02 -.128E-02 -.296E-03 0.504E+02 0.331E+00 0.352E+01 -.492E+02 -.223E+01 -.320E+01 -.122E+01 0.187E+01 -.321E+00 0.358E-02 -.128E-02 0.296E-03 0.504E+02 -.331E+00 0.352E+01 -.492E+02 0.223E+01 -.320E+01 -.122E+01 -.187E+01 -.321E+00 0.358E-02 0.128E-02 0.296E-03 -.504E+02 -.331E+00 -.352E+01 0.492E+02 0.223E+01 0.320E+01 0.122E+01 -.187E+01 0.321E+00 -.358E-02 0.128E-02 -.296E-03 0.494E+02 -.444E+01 0.307E+01 -.519E+02 0.590E+01 -.245E+01 0.242E+01 -.143E+01 -.688E+00 0.796E-02 -.616E-02 0.170E-04 -.494E+02 -.444E+01 -.307E+01 0.519E+02 0.590E+01 0.245E+01 -.242E+01 -.143E+01 0.688E+00 -.796E-02 -.616E-02 -.168E-04 -.494E+02 0.444E+01 -.307E+01 0.519E+02 -.590E+01 0.245E+01 -.242E+01 0.143E+01 0.688E+00 -.796E-02 0.616E-02 -.170E-04 0.494E+02 0.444E+01 0.307E+01 -.519E+02 -.590E+01 -.245E+01 0.242E+01 0.143E+01 -.688E+00 0.796E-02 0.616E-02 0.168E-04 -.265E+01 -.301E-05 -.520E+02 0.235E+01 0.142E-11 0.522E+02 0.311E+00 0.000E+00 -.205E+00 -.245E-02 0.139E-06 -.145E-02 0.265E+01 0.301E-05 0.520E+02 -.235E+01 -.819E-12 -.522E+02 -.311E+00 0.000E+00 0.205E+00 0.245E-02 -.139E-06 0.145E-02 0.941E+01 -.140E-05 0.548E+02 -.945E+01 0.858E-11 -.553E+02 0.259E-01 0.542E-19 0.441E+00 -.275E-02 0.255E-06 -.528E-02 -.941E+01 0.140E-05 -.548E+02 0.945E+01 -.731E-11 0.553E+02 -.259E-01 -.542E-19 -.441E+00 0.275E-02 -.255E-06 0.528E-02 0.211E+02 -.802E+02 0.311E+02 -.213E+02 0.804E+02 -.315E+02 0.182E+00 -.135E+00 0.411E+00 0.445E-02 -.152E-02 -.923E-04 -.211E+02 -.802E+02 -.311E+02 0.213E+02 0.804E+02 0.315E+02 -.182E+00 -.135E+00 -.411E+00 -.445E-02 -.152E-02 0.924E-04 -.211E+02 0.802E+02 -.311E+02 0.213E+02 -.804E+02 0.315E+02 -.182E+00 0.135E+00 -.411E+00 -.445E-02 0.152E-02 0.923E-04 0.211E+02 0.802E+02 0.311E+02 -.213E+02 -.804E+02 -.315E+02 0.182E+00 0.135E+00 0.411E+00 0.445E-02 0.152E-02 -.924E-04 0.238E+02 -.204E+03 0.113E+03 -.344E+02 0.238E+03 -.135E+03 0.107E+02 -.341E+02 0.227E+02 -.675E-02 0.105E-02 0.231E-02 -.238E+02 -.204E+03 -.113E+03 0.344E+02 0.238E+03 0.135E+03 -.107E+02 -.341E+02 -.227E+02 0.675E-02 0.105E-02 -.231E-02 -.238E+02 0.204E+03 -.113E+03 0.344E+02 -.238E+03 0.135E+03 -.107E+02 0.341E+02 -.227E+02 0.675E-02 -.105E-02 -.231E-02 0.238E+02 0.204E+03 0.113E+03 -.344E+02 -.238E+03 -.135E+03 0.107E+02 0.341E+02 0.227E+02 -.675E-02 -.105E-02 0.231E-02 0.146E+02 0.214E+03 0.114E+03 -.230E+02 -.250E+03 -.138E+03 0.838E+01 0.359E+02 0.237E+02 -.341E-02 -.466E-02 0.437E-02 -.146E+02 0.214E+03 -.114E+03 0.230E+02 -.250E+03 0.138E+03 -.838E+01 0.359E+02 -.237E+02 0.341E-02 -.466E-02 -.437E-02 -.146E+02 -.214E+03 -.114E+03 0.230E+02 0.250E+03 0.138E+03 -.838E+01 -.359E+02 -.237E+02 0.341E-02 0.466E-02 -.437E-02 0.146E+02 -.214E+03 0.114E+03 -.230E+02 0.250E+03 -.138E+03 0.838E+01 -.359E+02 0.237E+02 -.341E-02 0.466E-02 0.437E-02 0.357E+02 0.258E+02 -.225E+03 -.486E+02 -.293E+02 0.265E+03 0.130E+02 0.363E+01 -.402E+02 -.360E-02 -.496E-02 -.567E-02 -.357E+02 0.258E+02 0.225E+03 0.486E+02 -.293E+02 -.265E+03 -.130E+02 0.363E+01 0.402E+02 0.360E-02 -.496E-02 0.567E-02 -.357E+02 -.258E+02 0.225E+03 0.486E+02 0.293E+02 -.265E+03 -.130E+02 -.363E+01 0.402E+02 0.360E-02 0.496E-02 0.567E-02 0.357E+02 -.258E+02 -.225E+03 -.486E+02 0.293E+02 0.265E+03 0.130E+02 -.363E+01 -.402E+02 -.360E-02 0.496E-02 -.567E-02 -.978E+01 -.203E+03 0.949E+02 0.146E+01 0.238E+03 -.111E+03 0.844E+01 -.349E+02 0.160E+02 -.460E-02 -.592E-02 -.481E-02 0.978E+01 -.203E+03 -.949E+02 -.146E+01 0.238E+03 0.111E+03 -.844E+01 -.349E+02 -.160E+02 0.460E-02 -.592E-02 0.481E-02 0.978E+01 0.203E+03 -.949E+02 -.146E+01 -.238E+03 0.111E+03 -.844E+01 0.349E+02 -.160E+02 0.460E-02 0.592E-02 0.481E-02 -.978E+01 0.203E+03 0.949E+02 0.146E+01 -.238E+03 -.111E+03 0.844E+01 0.349E+02 0.160E+02 -.460E-02 0.592E-02 -.481E-02 0.145E+02 0.199E+03 0.931E+02 -.241E+02 -.232E+03 -.108E+03 0.957E+01 0.331E+02 0.147E+02 -.451E-03 -.324E-02 -.354E-03 -.145E+02 0.199E+03 -.931E+02 0.241E+02 -.232E+03 0.108E+03 -.957E+01 0.331E+02 -.147E+02 0.452E-03 -.324E-02 0.354E-03 -.145E+02 -.199E+03 -.931E+02 0.241E+02 0.232E+03 0.108E+03 -.957E+01 -.331E+02 -.147E+02 0.451E-03 0.324E-02 0.354E-03 0.145E+02 -.199E+03 0.931E+02 -.241E+02 0.232E+03 -.108E+03 0.957E+01 -.331E+02 0.147E+02 -.452E-03 0.324E-02 -.354E-03 0.248E+02 -.320E+02 -.205E+03 -.364E+02 0.369E+02 0.242E+03 0.116E+02 -.487E+01 -.377E+02 0.303E-03 -.465E-02 -.196E-02 -.248E+02 -.320E+02 0.205E+03 0.364E+02 0.369E+02 -.242E+03 -.116E+02 -.487E+01 0.377E+02 -.303E-03 -.465E-02 0.196E-02 -.248E+02 0.320E+02 0.205E+03 0.364E+02 -.369E+02 -.242E+03 -.116E+02 0.487E+01 0.377E+02 -.303E-03 0.465E-02 0.196E-02 0.248E+02 0.320E+02 -.205E+03 -.364E+02 -.369E+02 0.242E+03 0.116E+02 0.487E+01 -.377E+02 0.303E-03 0.465E-02 -.196E-02 -.241E+03 -.512E+02 -.569E+01 0.281E+03 0.580E+02 0.954E+01 -.402E+02 -.665E+01 -.386E+01 -.245E-02 -.204E-02 -.154E-02 0.241E+03 -.512E+02 0.569E+01 -.281E+03 0.580E+02 -.954E+01 0.402E+02 -.665E+01 0.386E+01 0.245E-02 -.204E-02 0.154E-02 0.241E+03 0.512E+02 0.569E+01 -.281E+03 -.580E+02 -.954E+01 0.402E+02 0.665E+01 0.386E+01 0.245E-02 0.204E-02 0.154E-02 -.241E+03 0.512E+02 -.569E+01 0.281E+03 -.580E+02 0.954E+01 -.402E+02 0.665E+01 -.386E+01 -.245E-02 0.204E-02 -.154E-02 -.274E+03 0.167E+02 0.967E+01 0.321E+03 -.183E+02 -.953E+01 -.470E+02 0.154E+01 -.158E+00 -.499E-03 -.210E-02 -.162E-02 0.274E+03 0.167E+02 -.967E+01 -.321E+03 -.183E+02 0.953E+01 0.470E+02 0.154E+01 0.158E+00 0.498E-03 -.210E-02 0.162E-02 0.274E+03 -.167E+02 -.967E+01 -.321E+03 0.183E+02 0.953E+01 0.470E+02 -.154E+01 0.158E+00 0.499E-03 0.210E-02 0.162E-02 -.274E+03 -.167E+02 0.967E+01 0.321E+03 0.183E+02 -.953E+01 -.470E+02 -.154E+01 -.158E+00 -.498E-03 0.210E-02 -.162E-02 0.573E+01 -.936E-05 -.978E+02 -.296E+02 0.174E-10 0.692E+02 0.237E+02 0.271E-19 0.284E+02 0.123E-01 0.106E-06 -.142E-01 -.573E+01 0.936E-05 0.978E+02 0.296E+02 -.143E-10 -.692E+02 -.237E+02 -.271E-19 -.284E+02 -.123E-01 -.106E-06 0.142E-01 0.857E+01 -.118E-05 -.104E+03 -.136E+02 -.170E-11 0.705E+02 0.496E+01 0.000E+00 0.333E+02 0.103E-01 0.169E-06 -.102E-01 -.857E+01 0.118E-05 0.104E+03 0.136E+02 -.313E-12 -.705E+02 -.496E+01 0.000E+00 -.333E+02 -.103E-01 -.169E-06 0.102E-01 0.221E+02 0.579E+02 -.675E+01 -.261E+02 -.236E+02 -.843E+00 0.406E+01 -.344E+02 0.762E+01 -.622E-02 -.655E-03 -.396E-02 -.221E+02 0.579E+02 0.675E+01 0.261E+02 -.236E+02 0.843E+00 -.406E+01 -.344E+02 -.762E+01 0.622E-02 -.655E-03 0.396E-02 -.221E+02 -.579E+02 0.675E+01 0.261E+02 0.236E+02 0.843E+00 -.406E+01 0.344E+02 -.762E+01 0.622E-02 0.655E-03 0.396E-02 0.221E+02 -.579E+02 -.675E+01 -.261E+02 0.236E+02 -.843E+00 0.406E+01 0.344E+02 0.762E+01 -.622E-02 0.655E-03 -.396E-02 0.597E+01 -.962E+02 0.154E+03 -.348E+02 0.832E+02 -.181E+03 0.289E+02 0.131E+02 0.263E+02 0.763E-02 -.197E-02 0.982E-02 -.597E+01 -.962E+02 -.154E+03 0.348E+02 0.832E+02 0.181E+03 -.289E+02 0.131E+02 -.263E+02 -.763E-02 -.197E-02 -.982E-02 -.597E+01 0.962E+02 -.154E+03 0.348E+02 -.832E+02 0.181E+03 -.289E+02 -.131E+02 -.263E+02 -.763E-02 0.197E-02 -.982E-02 0.597E+01 0.962E+02 0.154E+03 -.348E+02 -.832E+02 -.181E+03 0.289E+02 -.131E+02 0.263E+02 0.763E-02 0.197E-02 0.982E-02 -.136E+02 0.605E+02 0.124E+03 -.588E+01 -.312E+02 -.141E+03 0.195E+02 -.293E+02 0.167E+02 0.958E-02 -.678E-04 -.383E-02 0.136E+02 0.605E+02 -.124E+03 0.588E+01 -.312E+02 0.141E+03 -.195E+02 -.293E+02 -.167E+02 -.958E-02 -.678E-04 0.383E-02 0.136E+02 -.605E+02 -.124E+03 0.588E+01 0.312E+02 0.141E+03 -.195E+02 0.293E+02 -.167E+02 -.958E-02 0.678E-04 0.383E-02 -.136E+02 -.605E+02 0.124E+03 -.588E+01 0.312E+02 -.141E+03 0.195E+02 0.293E+02 0.167E+02 0.958E-02 0.678E-04 -.383E-02 -.174E+02 0.308E+02 -.338E+02 0.364E+02 -.764E+01 0.478E+02 -.189E+02 -.231E+02 -.141E+02 -.189E-02 -.347E-02 -.163E-02 0.174E+02 0.308E+02 0.338E+02 -.364E+02 -.764E+01 -.478E+02 0.189E+02 -.231E+02 0.141E+02 0.189E-02 -.347E-02 0.163E-02 0.174E+02 -.308E+02 0.338E+02 -.364E+02 0.764E+01 -.478E+02 0.189E+02 0.231E+02 0.141E+02 0.189E-02 0.347E-02 0.163E-02 -.174E+02 -.308E+02 -.338E+02 0.364E+02 0.764E+01 0.478E+02 -.189E+02 0.231E+02 -.141E+02 -.189E-02 0.347E-02 -.163E-02 0.318E+02 -.473E-05 -.577E+02 -.603E+02 0.107E-11 0.357E+02 0.284E+02 0.000E+00 0.220E+02 0.626E-02 0.391E-07 0.159E-02 -.318E+02 0.473E-05 0.577E+02 0.603E+02 -.465E-12 -.357E+02 -.284E+02 0.000E+00 -.220E+02 -.626E-02 -.391E-07 -.159E-02 -.726E+02 -.575E-05 -.137E+02 0.804E+02 0.199E-11 0.130E+02 -.772E+01 -.106E-21 0.658E+00 -.128E-02 0.624E-07 -.743E-03 0.726E+02 0.575E-05 0.137E+02 -.804E+02 -.160E-11 -.130E+02 0.772E+01 0.106E-21 -.658E+00 0.128E-02 -.624E-07 0.743E-03 0.820E+01 -.505E-06 -.959E+02 -.948E+01 0.321E-11 0.104E+03 0.126E+01 0.339E-20 -.818E+01 -.448E-04 0.482E-08 0.330E-03 -.820E+01 0.505E-06 0.959E+02 0.948E+01 -.285E-11 -.104E+03 -.126E+01 -.339E-20 0.818E+01 0.448E-04 -.481E-08 -.330E-03 -.519E+02 -.274E-05 -.358E+02 0.586E+02 -.101E-12 0.384E+02 -.665E+01 0.000E+00 -.250E+01 0.129E-03 0.589E-07 -.766E-03 0.519E+02 0.274E-05 0.358E+02 -.586E+02 -.105E-12 -.384E+02 0.665E+01 0.000E+00 0.250E+01 -.129E-03 -.589E-07 0.766E-03 0.478E+02 -.728E-06 -.898E+02 -.526E+02 -.281E-12 0.966E+02 0.487E+01 0.169E-20 -.679E+01 -.921E-03 -.116E-07 0.601E-03 -.478E+02 0.728E-06 0.898E+02 0.526E+02 -.171E-12 -.966E+02 -.487E+01 -.169E-20 0.679E+01 0.921E-03 0.116E-07 -.601E-03 -.374E+02 0.319E+02 -.460E+02 0.420E+02 -.342E+02 0.510E+02 -.455E+01 0.232E+01 -.488E+01 -.192E-04 -.412E-03 0.421E-04 0.374E+02 0.319E+02 0.460E+02 -.420E+02 -.342E+02 -.510E+02 0.455E+01 0.232E+01 0.488E+01 0.192E-04 -.412E-03 -.421E-04 0.374E+02 -.319E+02 0.460E+02 -.420E+02 0.342E+02 -.510E+02 0.455E+01 -.232E+01 0.488E+01 0.192E-04 0.412E-03 -.421E-04 -.374E+02 -.319E+02 -.460E+02 0.420E+02 0.342E+02 0.510E+02 -.455E+01 -.232E+01 -.488E+01 -.192E-04 0.412E-03 0.421E-04 0.439E+02 0.665E+02 0.207E+02 -.484E+02 -.725E+02 -.229E+02 0.454E+01 0.606E+01 0.219E+01 -.835E-03 -.470E-03 -.262E-03 -.439E+02 0.665E+02 -.207E+02 0.484E+02 -.725E+02 0.229E+02 -.454E+01 0.606E+01 -.219E+01 0.835E-03 -.470E-03 0.262E-03 -.439E+02 -.665E+02 -.207E+02 0.484E+02 0.725E+02 0.229E+02 -.454E+01 -.606E+01 -.219E+01 0.835E-03 0.470E-03 0.262E-03 0.439E+02 -.665E+02 0.207E+02 -.484E+02 0.725E+02 -.229E+02 0.454E+01 -.606E+01 0.219E+01 -.835E-03 0.470E-03 -.262E-03 -.688E+02 -.217E+02 0.320E+02 0.762E+02 0.219E+02 -.339E+02 -.742E+01 -.225E+00 0.188E+01 -.117E-02 -.645E-03 0.770E-03 0.688E+02 -.217E+02 -.320E+02 -.762E+02 0.219E+02 0.339E+02 0.742E+01 -.225E+00 -.188E+01 0.117E-02 -.645E-03 -.770E-03 0.688E+02 0.217E+02 -.320E+02 -.762E+02 -.219E+02 0.339E+02 0.742E+01 0.225E+00 -.188E+01 0.117E-02 0.645E-03 -.770E-03 -.688E+02 0.217E+02 0.320E+02 0.762E+02 -.219E+02 -.339E+02 -.742E+01 0.225E+00 0.188E+01 -.117E-02 0.645E-03 0.770E-03 -.914E+00 -.480E+02 -.281E+02 0.110E+00 0.522E+02 0.349E+02 0.871E+00 -.428E+01 -.680E+01 0.730E-03 -.157E-02 -.536E-03 0.914E+00 -.480E+02 0.281E+02 -.110E+00 0.522E+02 -.349E+02 -.871E+00 -.428E+01 0.680E+01 -.730E-03 -.157E-02 0.536E-03 0.914E+00 0.480E+02 0.281E+02 -.110E+00 -.522E+02 -.349E+02 -.871E+00 0.428E+01 0.680E+01 -.730E-03 0.157E-02 0.536E-03 -.914E+00 0.480E+02 -.281E+02 0.110E+00 -.522E+02 0.349E+02 0.871E+00 0.428E+01 -.680E+01 0.730E-03 0.157E-02 -.536E-03 -.662E+02 0.402E+02 0.395E+02 0.732E+02 -.434E+02 -.425E+02 -.693E+01 0.317E+01 0.296E+01 -.567E-03 0.392E-04 0.106E-03 0.662E+02 0.402E+02 -.395E+02 -.732E+02 -.434E+02 0.425E+02 0.693E+01 0.317E+01 -.296E+01 0.567E-03 0.392E-04 -.106E-03 0.662E+02 -.402E+02 -.395E+02 -.732E+02 0.434E+02 0.425E+02 0.693E+01 -.317E+01 -.296E+01 0.567E-03 -.392E-04 -.106E-03 -.662E+02 -.402E+02 0.395E+02 0.732E+02 0.434E+02 -.425E+02 -.693E+01 -.317E+01 0.296E+01 -.567E-03 -.392E-04 0.106E-03 0.143E+02 0.518E+02 -.266E+02 -.171E+02 -.569E+02 0.325E+02 0.271E+01 0.508E+01 -.586E+01 0.358E-03 -.144E-03 0.459E-03 -.143E+02 0.518E+02 0.266E+02 0.171E+02 -.569E+02 -.325E+02 -.271E+01 0.508E+01 0.586E+01 -.358E-03 -.144E-03 -.459E-03 -.143E+02 -.518E+02 0.266E+02 0.171E+02 0.569E+02 -.325E+02 -.271E+01 -.508E+01 0.586E+01 -.358E-03 0.144E-03 -.459E-03 0.143E+02 -.518E+02 -.266E+02 -.171E+02 0.569E+02 0.325E+02 0.271E+01 -.508E+01 -.586E+01 0.358E-03 0.144E-03 0.459E-03 -.675E+01 0.801E+02 -.245E+01 0.786E+01 -.879E+02 0.176E+01 -.112E+01 0.772E+01 0.682E+00 -.484E-03 0.151E-03 0.809E-04 0.675E+01 0.801E+02 0.245E+01 -.786E+01 -.879E+02 -.176E+01 0.112E+01 0.772E+01 -.682E+00 0.484E-03 0.151E-03 -.809E-04 0.675E+01 -.801E+02 0.245E+01 -.786E+01 0.879E+02 -.176E+01 0.112E+01 -.772E+01 -.682E+00 0.484E-03 -.151E-03 -.809E-04 -.675E+01 -.801E+02 -.245E+01 0.786E+01 0.879E+02 0.176E+01 -.112E+01 -.772E+01 0.682E+00 -.484E-03 -.151E-03 0.809E-04 0.432E+02 -.850E+01 0.196E+02 -.499E+02 0.101E+02 -.235E+02 0.659E+01 -.154E+01 0.391E+01 -.504E-03 -.407E-03 -.163E-03 -.432E+02 -.850E+01 -.196E+02 0.499E+02 0.101E+02 0.235E+02 -.659E+01 -.154E+01 -.391E+01 0.504E-03 -.407E-03 0.163E-03 -.432E+02 0.850E+01 -.196E+02 0.499E+02 -.101E+02 0.235E+02 -.659E+01 0.154E+01 -.391E+01 0.504E-03 0.407E-03 0.163E-03 0.432E+02 0.850E+01 0.196E+02 -.499E+02 -.101E+02 -.235E+02 0.659E+01 0.154E+01 0.391E+01 -.504E-03 0.407E-03 -.163E-03 -.582E+02 -.398E-05 0.163E+02 0.652E+02 0.307E-12 -.189E+02 -.700E+01 0.000E+00 0.258E+01 0.732E-03 0.455E-07 -.226E-03 0.582E+02 0.398E-05 -.163E+02 -.652E+02 -.215E-12 0.189E+02 0.700E+01 0.000E+00 -.258E+01 -.732E-03 -.455E-07 0.226E-03 0.106E+02 0.791E-06 -.807E+02 -.109E+02 0.448E-12 0.889E+02 0.169E+00 0.000E+00 -.814E+01 0.430E-03 0.291E-07 0.347E-03 -.106E+02 -.791E-06 0.807E+02 0.109E+02 0.353E-12 -.889E+02 -.169E+00 0.000E+00 0.814E+01 -.430E-03 -.291E-07 -.347E-03 ----------------------------------------------------------------------------------------------- -.983E-10 -.150E-09 0.206E-09 -.888E-13 0.343E-12 -.568E-13 0.195E-13 -.109E-13 0.142E-13 -.456E-11 -.959E-11 0.418E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26536 0.00000 3.91556 -0.027330 -0.000000 -0.014016 5.44808 0.00000 5.41128 0.027330 -0.000000 0.014016 2.94296 0.00000 8.74799 -0.014869 -0.000000 -0.025543 15.77049 0.00000 0.57884 0.014869 -0.000000 0.025543 22.66306 5.02527 7.83716 -0.011936 -0.014826 -0.011577 15.63148 5.02527 1.35733 0.011936 -0.014826 0.011577 5.84093 3.08852 1.42350 0.011936 0.014826 0.011577 12.87251 3.08852 7.90333 -0.011936 0.014826 -0.011577 9.35672 0.00000 4.66342 0.000000 -0.000000 0.000000 -0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.46145 4.05689 4.69650 0.000000 -0.000000 0.000000 14.25200 4.05689 4.63033 0.000000 -0.000000 0.000000 19.36803 4.04121 2.23425 0.015831 -0.044025 -0.077666 18.92651 4.04121 6.96024 -0.015831 -0.044025 0.077666 9.13596 4.07258 7.02641 -0.015831 0.044025 0.077666 9.57748 4.07258 2.30042 0.015831 0.044025 -0.077666 21.04140 5.37382 4.75483 0.000421 -0.023300 0.000953 17.25313 5.37382 4.43966 -0.000421 -0.023300 -0.000953 7.46259 2.73997 4.50583 -0.000421 0.023300 -0.000953 11.25086 2.73997 4.82100 0.000421 0.023300 0.000953 16.77719 2.73836 9.19466 0.060057 0.016367 -0.065996 21.51735 2.73836 -0.00017 -0.060057 0.016367 0.065996 11.72680 5.37543 0.06600 -0.060057 -0.016367 0.065996 6.98664 5.37543 9.26083 0.060057 -0.016367 -0.065996 3.88020 0.00000 2.51307 -0.002841 -0.000000 0.018974 14.83324 0.00000 6.81376 0.002841 -0.000000 -0.018974 2.12174 0.00000 5.67073 -0.017606 -0.000000 -0.039672 16.59170 0.00000 3.65610 0.017606 -0.000000 0.039672 23.01509 6.32573 1.16494 -0.037660 0.000492 0.015562 15.27945 6.32573 8.02955 0.037660 0.000492 -0.015562 5.48890 1.78806 8.09572 0.037660 -0.000492 -0.015562 13.22454 1.78806 1.23111 -0.037660 -0.000492 0.015562 20.17938 3.79770 8.54156 -0.058356 0.049137 0.029196 18.11516 3.79770 0.65293 0.058356 0.049137 -0.029196 8.32461 4.31609 0.71910 0.058356 -0.049137 -0.029196 10.38883 4.31609 8.60773 -0.058356 -0.049137 0.029196 20.64106 4.29596 3.83594 -0.022021 0.046525 -0.005048 17.65348 4.29596 5.35855 0.022021 0.046525 0.005048 7.86293 3.81783 5.42472 0.022021 -0.046525 0.005048 10.85051 3.81783 3.90211 -0.022021 -0.046525 -0.005048 20.47508 5.13017 6.10249 0.059576 0.054697 -0.050969 17.81946 5.13017 3.09199 -0.059576 0.054697 0.050969 8.02892 2.98362 3.15817 -0.059576 -0.054697 0.050969 10.68453 2.98362 6.16866 0.059576 -0.054697 -0.050969 20.58648 6.70421 4.23950 0.063770 -0.033100 -0.066410 17.70806 6.70421 4.95498 -0.063770 -0.033100 0.066410 7.91751 1.40958 5.02115 -0.063770 0.033100 0.066410 10.79593 1.40958 4.30568 0.063770 0.033100 -0.066410 20.12108 1.40781 9.00612 -0.031146 -0.161239 -0.070380 18.17346 1.40781 0.18836 0.031146 -0.161239 0.070380 8.38291 6.70598 0.25453 0.031146 0.161239 0.070380 10.33053 6.70598 9.07230 -0.031146 0.161239 -0.070380 21.00663 3.01630 1.38017 -0.073039 0.017686 0.005784 17.28791 3.01630 7.81431 0.073039 0.017686 -0.005784 7.49737 5.09749 7.88049 0.073039 -0.017686 -0.005784 11.21608 5.09749 1.44635 -0.073039 -0.017686 0.005784 22.53218 5.44622 4.85367 -0.141629 0.052558 -0.008151 15.76236 5.44622 4.34082 0.141629 0.052558 0.008151 5.97181 2.66757 4.40699 0.141629 -0.052558 0.008151 12.74163 2.66757 4.91984 -0.141629 -0.052558 -0.008151 3.40518 2.68577 0.13283 0.053862 -0.024825 -0.008610 15.30827 2.68577 9.19400 -0.053862 -0.024825 0.008610 25.09882 5.42802 9.12783 -0.053862 0.024825 0.008610 13.19572 5.42802 0.06666 0.053862 0.024825 -0.008610 0.76775 0.00000 2.20874 -0.059840 -0.000000 -0.173120 17.94570 0.00000 7.11809 0.059840 -0.000000 0.173120 9.77156 0.00000 6.68783 -0.057743 -0.000000 -0.022333 8.94188 0.00000 2.63900 0.057743 -0.000000 0.022333 3.54048 2.84239 6.12416 -0.007324 -0.080032 -0.006455 15.17297 2.84239 3.20267 0.007324 -0.080032 0.006455 24.96351 5.27140 3.13650 0.007324 0.080032 0.006455 13.33102 5.27140 6.05799 -0.007324 0.080032 -0.006455 19.99523 5.86457 1.47726 0.050199 -0.006432 0.074731 18.29931 5.86457 7.71723 -0.050199 -0.006432 -0.074731 8.50876 2.24922 7.78340 -0.050199 0.006432 -0.074731 10.20468 2.24922 1.54343 0.050199 0.006432 0.074731 19.40943 2.18188 6.20870 0.013815 0.049825 -0.069115 18.88511 2.18188 2.98579 -0.013815 0.049825 0.069115 9.09456 5.93190 3.05196 -0.013815 -0.049825 0.069115 9.61888 5.93190 6.27487 0.013815 -0.049825 -0.069115 3.54899 2.99417 3.21375 0.030973 0.032842 -0.011254 15.16446 2.99417 6.11308 -0.030973 0.032842 0.011254 24.95500 5.11962 6.04691 -0.030973 -0.032842 0.011254 13.33954 5.11962 3.14758 0.030973 -0.032842 -0.011254 12.05173 0.00000 7.89387 0.018916 -0.000000 0.010496 6.66172 0.00000 1.43296 -0.018916 -0.000000 -0.010496 1.75656 0.00000 2.13944 0.045361 -0.000000 -0.067573 16.95688 0.00000 7.18739 -0.045361 -0.000000 0.067573 0.62442 0.00000 3.17674 -0.015641 -0.000000 0.028691 18.08902 0.00000 6.15009 0.015641 -0.000000 -0.028691 10.70579 0.00000 7.05990 0.032057 -0.000000 0.050962 8.00765 0.00000 2.26694 -0.032057 -0.000000 -0.050962 9.20659 0.00000 7.48173 0.076045 -0.000000 -0.034062 9.50685 0.00000 1.84510 -0.076045 -0.000000 0.034062 4.18133 2.48743 6.81350 0.010240 0.003356 0.028735 14.53211 2.48743 2.51333 -0.010240 0.003356 -0.028735 24.32266 5.62636 2.44715 -0.010240 -0.003356 -0.028735 13.97188 5.62636 6.74733 0.010240 -0.003356 0.028735 2.98520 2.07138 5.85977 0.047140 0.023077 -0.018164 15.72825 2.07138 3.46706 -0.047140 0.023077 0.018164 25.51880 6.04241 3.40089 -0.047140 -0.023077 0.018164 12.77574 6.04241 5.79360 0.047140 -0.023077 -0.018164 20.96311 5.90219 1.25955 0.004100 -0.019933 -0.029283 17.33143 5.90219 7.93494 -0.004100 -0.019933 0.029283 7.54089 2.21160 8.00111 -0.004100 0.019933 0.029283 11.17256 2.21160 1.32572 0.004100 0.019933 -0.029283 19.91406 6.38735 2.30582 0.075265 -0.028974 -0.015959 18.38048 6.38735 6.88867 -0.075265 -0.028974 0.015959 8.58993 1.72644 6.95484 -0.075265 0.028974 0.015959 10.12351 1.72644 2.37199 0.075265 0.028974 -0.015959 20.24340 1.79423 5.87406 0.046305 0.025346 -0.070983 18.05114 1.79423 3.32042 -0.046305 0.025346 0.070983 8.26059 6.31956 3.38660 -0.046305 -0.025346 0.070983 10.45285 6.31956 5.94023 0.046305 -0.025346 -0.070983 19.10745 1.56325 6.90497 -0.057835 -0.019224 0.020606 19.18709 1.56325 2.28952 0.057835 -0.019224 -0.020606 9.39654 6.55054 2.35569 0.057835 0.019224 -0.020606 9.31690 6.55054 6.97114 -0.057835 0.019224 0.020606 3.68249 2.02146 3.12125 0.020759 -0.041025 0.008479 15.03096 2.02146 6.20558 -0.020759 -0.041025 -0.008479 24.82150 6.09233 6.13941 -0.020759 0.041025 -0.008479 13.47304 6.09233 3.05508 0.020759 0.041025 0.008479 22.29449 3.17300 2.58158 -0.059924 0.060690 -0.032271 16.00005 3.17300 6.61291 0.059924 0.060690 0.032271 6.20950 4.94079 6.67908 0.059924 -0.060690 0.032271 12.50394 4.94079 2.64775 -0.059924 -0.060690 -0.032271 12.99243 0.00000 7.57668 0.026017 -0.000000 -0.013801 5.72102 0.00000 1.75015 -0.026017 -0.000000 0.013801 12.05731 0.00000 8.87466 -0.049167 -0.000000 0.040411 6.65613 0.00000 0.45217 0.049167 -0.000000 -0.040411 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4268653155 eV energy without entropy= -688.4268653155 energy(sigma->0) = -688.42686532 d Force = 0.1826658E-01[ 0.143E-01, 0.222E-01] d Energy = 0.1868241E-01-0.416E-03 d Force =-0.4167541E+01[-0.416E+01,-0.418E+01] d Ewald =-0.1637929E+01-0.253E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018682 1 .order -0.018603 -0.022824 -0.014382 (g-gl).g = 0.824E-01 g.g = 0.778E-01 gl.gl = 0.661E-01 g(Force) = 0.770E-01 g(Stress)= 0.775E-03 ortho = 0.430E-02 gamma = 1.24754 trial = 0.27457 opt step = 0.68456 (harmonic = 0.74237) maximal distance =0.03641291 next E = -688.437868 (d E = -0.02968) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2030286E-01 (-0.1470137E+01) number of electron 559.9999955 magnetization augmentation part 35.1594525 magnetization free energy = -0.676020214645E+03 energy without entropy= -0.676020214645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2566724E-01 (-0.3167577E-01) number of electron 559.9999955 magnetization augmentation part 35.1617727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9967 0.9967 free energy = -0.676045881881E+03 energy without entropy= -0.676045881881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2375246E-02 (-0.6853713E-03) number of electron 559.9999955 magnetization augmentation part 35.1633236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4702 1.0574 1.8829 free energy = -0.676043506635E+03 energy without entropy= -0.676043506635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.5201753E-03 (-0.4426475E-03) number of electron 559.9999955 magnetization augmentation part 35.1639164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 2.2194 0.9669 0.9669 free energy = -0.676042986460E+03 energy without entropy= -0.676042986460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3368920E-04 (-0.6743052E-04) number of electron 559.9999955 magnetization augmentation part 35.1636415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 2.3680 1.0961 1.0961 0.8235 free energy = -0.676043020149E+03 energy without entropy= -0.676043020149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1520108E-05 (-0.1738924E-04) number of electron 559.9999955 magnetization augmentation part 35.1631913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 2.4133 1.1448 1.1448 0.9328 0.9328 free energy = -0.676043021669E+03 energy without entropy= -0.676043021669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.3899637E-05 (-0.1540773E-05) number of electron 559.9999955 magnetization augmentation part 35.1631913 magnetization free energy = -0.676043017769E+03 energy without entropy= -0.676043017769E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3372 2 -35.3372 3 -35.0350 4 -35.0350 5 -34.8628 6 -34.8628 7 -34.8628 8 -34.8628 9 -38.9887 10 -39.6651 11 -38.8595 12 -38.8595 13 -38.8094 14 -38.8094 15 -38.8094 16 -38.8094 17 -94.9523 18 -94.9523 19 -94.9523 20 -94.9523 21 -94.7576 22 -94.7576 23 -94.7576 24 -94.7576 25 -93.8818 26 -93.8818 27 -93.5392 28 -93.5392 29 -93.1925 30 -93.1925 31 -93.1925 32 -93.1925 33 -74.3142 34 -74.3142 35 -74.3142 36 -74.3142 37 -74.4078 38 -74.4078 39 -74.4078 40 -74.4078 41 -74.4553 42 -74.4553 43 -74.4553 44 -74.4553 45 -74.5953 46 -74.5953 47 -74.5953 48 -74.5953 49 -74.4931 50 -74.4931 51 -74.4931 52 -74.4931 53 -74.4380 54 -74.4380 55 -74.4380 56 -74.4380 57 -74.5666 58 -74.5666 59 -74.5666 60 -74.5666 61 -74.0612 62 -74.0613 63 -74.0612 64 -74.0613 65 -75.6236 66 -75.6236 67 -75.0746 68 -75.0746 69 -75.0871 70 -75.0871 71 -75.0871 72 -75.0871 73 -74.7034 74 -74.7034 75 -74.7034 76 -74.7034 77 -75.0610 78 -75.0610 79 -75.0610 80 -75.0610 81 -74.9238 82 -74.9238 83 -74.9238 84 -74.9238 85 -75.0592 86 -75.0592 87 -38.8710 88 -38.8710 89 -39.3899 90 -39.3899 91 -38.0425 92 -38.0425 93 -39.1910 94 -39.1910 95 -38.1323 96 -38.1323 97 -38.1323 98 -38.1323 99 -38.7065 100 -38.7064 101 -38.7065 102 -38.7064 103 -38.0297 104 -38.0297 105 -38.0297 106 -38.0297 107 -38.5067 108 -38.5067 109 -38.5067 110 -38.5067 111 -38.7331 112 -38.7331 113 -38.7331 114 -38.7331 115 -38.7619 116 -38.7619 117 -38.7619 118 -38.7619 119 -38.5320 120 -38.5320 121 -38.5320 122 -38.5320 123 -38.1388 124 -38.1387 125 -38.1388 126 -38.1387 127 -38.5374 128 -38.5374 129 -38.7145 130 -38.7145 E-fermi : -0.1943 XC(G=0): -8.6181 alpha+bet : -7.8455 Fermi energy: -0.1942930221 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0594 2.00000 2 -28.0594 2.00000 3 -27.7737 2.00000 4 -27.7737 2.00000 5 -27.5990 2.00000 6 -27.5990 2.00000 7 -27.5922 2.00000 8 -27.5921 2.00000 9 -23.4042 2.00000 10 -23.3944 2.00000 11 -23.3374 2.00000 12 -23.3346 2.00000 13 -23.1992 2.00000 14 -23.1919 2.00000 15 -23.1397 2.00000 16 -23.1338 2.00000 17 -20.3648 2.00000 18 -20.3545 2.00000 19 -20.0595 2.00000 20 -20.0416 2.00000 21 -19.8213 2.00000 22 -19.8067 2.00000 23 -19.7961 2.00000 24 -19.7887 2.00000 25 -19.7324 2.00000 26 -19.7284 2.00000 27 -19.6854 2.00000 28 -19.6831 2.00000 29 -19.6318 2.00000 30 -19.6275 2.00000 31 -19.6098 2.00000 32 -19.6082 2.00000 33 -19.5663 2.00000 34 -19.5623 2.00000 35 -19.5024 2.00000 36 -19.4859 2.00000 37 -19.3442 2.00000 38 -19.3434 2.00000 39 -19.2290 2.00000 40 -19.2082 2.00000 41 -19.1672 2.00000 42 -19.1653 2.00000 43 -19.1325 2.00000 44 -19.1212 2.00000 45 -19.1145 2.00000 46 -19.1054 2.00000 47 -19.1029 2.00000 48 -19.0934 2.00000 49 -19.0688 2.00000 50 -19.0673 2.00000 51 -19.0211 2.00000 52 -19.0111 2.00000 53 -18.9955 2.00000 54 -18.9828 2.00000 55 -18.9617 2.00000 56 -18.9321 2.00000 57 -18.9311 2.00000 58 -18.9279 2.00000 59 -18.8568 2.00000 60 -18.8430 2.00000 61 -18.8019 2.00000 62 -18.7898 2.00000 63 -13.5574 2.00000 64 -13.5561 2.00000 65 -13.0862 2.00000 66 -13.0859 2.00000 67 -12.9478 2.00000 68 -12.9455 2.00000 69 -12.8142 2.00000 70 -12.8127 2.00000 71 -11.5784 2.00000 72 -11.5783 2.00000 73 -11.5582 2.00000 74 -11.5562 2.00000 75 -11.5331 2.00000 76 -11.5331 2.00000 77 -11.3146 2.00000 78 -11.3134 2.00000 79 -11.2781 2.00000 80 -11.2744 2.00000 81 -11.2648 2.00000 82 -11.2634 2.00000 83 -11.1924 2.00000 84 -11.1857 2.00000 85 -11.1494 2.00000 86 -11.1437 2.00000 87 -11.1144 2.00000 88 -11.1124 2.00000 89 -11.0982 2.00000 90 -11.0975 2.00000 91 -11.0963 2.00000 92 -11.0937 2.00000 93 -11.0802 2.00000 94 -11.0799 2.00000 95 -9.5021 2.00000 96 -9.3190 2.00000 97 -9.2655 2.00000 98 -9.1746 2.00000 99 -9.0814 2.00000 100 -8.8752 2.00000 101 -8.8546 2.00000 102 -8.7255 2.00000 103 -8.1773 2.00000 104 -8.1506 2.00000 105 -7.9807 2.00000 106 -7.9529 2.00000 107 -7.7915 2.00000 108 -7.7256 2.00000 109 -7.7240 2.00000 110 -7.7081 2.00000 111 -7.6137 2.00000 112 -7.5822 2.00000 113 -7.5300 2.00000 114 -7.5100 2.00000 115 -7.5023 2.00000 116 -7.4873 2.00000 117 -7.4596 2.00000 118 -7.4367 2.00000 119 -7.3856 2.00000 120 -7.3819 2.00000 121 -7.3110 2.00000 122 -7.2948 2.00000 123 -7.2236 2.00000 124 -7.0903 2.00000 125 -7.0271 2.00000 126 -7.0173 2.00000 127 -6.9929 2.00000 128 -6.9406 2.00000 129 -6.8357 2.00000 130 -6.7596 2.00000 131 -6.6439 2.00000 132 -6.6291 2.00000 133 -6.6195 2.00000 134 -6.5961 2.00000 135 -6.5747 2.00000 136 -6.5078 2.00000 137 -6.4544 2.00000 138 -6.3830 2.00000 139 -6.3439 2.00000 140 -6.2673 2.00000 141 -6.2529 2.00000 142 -6.2166 2.00000 143 -6.1402 2.00000 144 -6.1296 2.00000 145 -6.0113 2.00000 146 -5.9937 2.00000 147 -5.8196 2.00000 148 -5.7766 2.00000 149 -5.4769 2.00000 150 -5.4605 2.00000 151 -5.3417 2.00000 152 -5.3096 2.00000 153 -5.3037 2.00000 154 -5.2553 2.00000 155 -4.9538 2.00000 156 -4.8905 2.00000 157 -4.8612 2.00000 158 -4.7009 2.00000 159 -4.6648 2.00000 160 -4.6428 2.00000 161 -4.6208 2.00000 162 -4.4614 2.00000 163 -4.4418 2.00000 164 -4.3857 2.00000 165 -4.2498 2.00000 166 -4.2481 2.00000 167 -4.0895 2.00000 168 -4.0540 2.00000 169 -3.8633 2.00000 170 -3.7167 2.00000 171 -3.6570 2.00000 172 -3.6562 2.00000 173 -3.5525 2.00000 174 -3.5269 2.00000 175 -3.5133 2.00000 176 -3.5091 2.00000 177 -3.4855 2.00000 178 -3.4470 2.00000 179 -3.4257 2.00000 180 -3.4223 2.00000 181 -3.3805 2.00000 182 -3.3244 2.00000 183 -3.2904 2.00000 184 -3.2898 2.00000 185 -3.2797 2.00000 186 -3.2482 2.00000 187 -3.1970 2.00000 188 -3.1438 2.00000 189 -3.1336 2.00000 190 -3.0936 2.00000 191 -3.0472 2.00000 192 -3.0233 2.00000 193 -3.0142 2.00000 194 -2.9955 2.00000 195 -2.9629 2.00000 196 -2.9046 2.00000 197 -2.8887 2.00000 198 -2.8666 2.00000 199 -2.8338 2.00000 200 -2.7928 2.00000 201 -2.7889 2.00000 202 -2.7013 2.00000 203 -2.6275 2.00000 204 -2.6184 2.00000 205 -2.6027 2.00000 206 -2.5733 2.00000 207 -2.5703 2.00000 208 -2.5100 2.00000 209 -2.4749 2.00000 210 -2.4252 2.00000 211 -2.3837 2.00000 212 -2.3342 2.00000 213 -2.3089 2.00000 214 -2.2984 2.00000 215 -2.2501 2.00000 216 -2.2428 2.00000 217 -2.1944 2.00000 218 -2.1625 2.00000 219 -2.0487 2.00000 220 -2.0286 2.00000 221 -2.0110 2.00000 222 -1.9602 2.00000 223 -1.8755 2.00000 224 -1.8294 2.00000 225 -1.8045 2.00000 226 -1.7852 2.00000 227 -1.7809 2.00000 228 -1.7364 2.00000 229 -1.6936 2.00000 230 -1.6847 2.00000 231 -1.6544 2.00000 232 -1.6339 2.00000 233 -1.6041 2.00000 234 -1.6004 2.00000 235 -1.5630 2.00000 236 -1.5304 2.00000 237 -1.4782 2.00000 238 -1.4183 2.00000 239 -1.4015 2.00000 240 -1.3828 2.00000 241 -1.3572 2.00000 242 -1.3451 2.00000 243 -1.2629 2.00000 244 -1.2613 2.00000 245 -1.2219 2.00000 246 -1.1656 2.00000 247 -1.1610 2.00000 248 -1.1423 2.00000 249 -1.1056 2.00000 250 -1.0897 2.00000 251 -1.0624 2.00000 252 -1.0284 2.00000 253 -1.0175 2.00000 254 -1.0113 2.00000 255 -0.9890 2.00000 256 -0.9707 2.00000 257 -0.9623 2.00000 258 -0.9538 2.00000 259 -0.9521 2.00000 260 -0.9170 2.00000 261 -0.9124 2.00000 262 -0.9102 2.00000 263 -0.8994 2.00000 264 -0.8592 2.00000 265 -0.8499 2.00000 266 -0.8452 2.00000 267 -0.8230 2.00000 268 -0.8130 2.00000 269 -0.7872 2.00000 270 -0.7716 2.00000 271 -0.7498 2.00000 272 -0.7325 2.00000 273 -0.7085 2.00000 274 -0.7038 2.00000 275 -0.6167 2.00000 276 -0.5986 2.00000 277 -0.5918 2.00000 278 -0.5897 2.00000 279 -0.4621 2.00000 280 -0.4417 2.00000 281 4.5537 0.00000 282 5.5952 0.00000 283 5.8192 0.00000 284 6.2314 0.00000 285 6.3887 0.00000 286 6.5111 0.00000 287 6.5116 0.00000 288 6.6569 0.00000 289 6.6796 0.00000 290 6.7350 0.00000 291 7.0072 0.00000 292 7.0227 0.00000 293 7.0468 0.00000 294 7.1394 0.00000 295 7.2294 0.00000 296 7.2695 0.00000 297 7.3648 0.00000 298 7.4146 0.00000 299 7.4722 0.00000 300 7.5530 0.00000 301 7.6633 0.00000 302 7.6666 0.00000 303 7.7253 0.00000 304 7.7262 0.00000 305 7.7592 0.00000 306 7.8207 0.00000 307 7.8440 0.00000 308 7.8716 0.00000 309 7.9152 0.00000 310 7.9507 0.00000 311 7.9903 0.00000 312 8.0031 0.00000 313 8.0375 0.00000 314 8.0722 0.00000 315 8.1481 0.00000 316 8.1586 0.00000 317 8.1717 0.00000 318 8.1854 0.00000 319 8.2088 0.00000 320 8.2170 0.00000 321 8.2358 0.00000 322 8.2373 0.00000 323 8.3237 0.00000 324 8.3349 0.00000 325 8.4083 0.00000 326 8.4292 0.00000 327 8.4671 0.00000 328 8.4840 0.00000 329 8.4994 0.00000 330 8.5972 0.00000 331 8.6674 0.00000 332 8.6781 0.00000 333 8.6859 0.00000 334 8.7122 0.00000 335 8.7554 0.00000 336 8.7846 0.00000 337 8.7847 0.00000 338 8.7863 0.00000 339 8.7891 0.00000 340 8.8382 0.00000 341 8.8868 0.00000 342 8.9001 0.00000 343 8.9135 0.00000 344 9.0249 0.00000 345 9.0415 0.00000 346 9.0434 0.00000 347 9.0515 0.00000 348 9.0545 0.00000 349 9.0829 0.00000 350 9.1172 0.00000 351 9.1510 0.00000 352 9.2502 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0594 2.00000 2 -28.0594 2.00000 3 -27.7737 2.00000 4 -27.7737 2.00000 5 -27.5990 2.00000 6 -27.5990 2.00000 7 -27.5921 2.00000 8 -27.5921 2.00000 9 -23.4033 2.00000 10 -23.3954 2.00000 11 -23.3383 2.00000 12 -23.3336 2.00000 13 -23.1997 2.00000 14 -23.1914 2.00000 15 -23.1391 2.00000 16 -23.1344 2.00000 17 -20.3648 2.00000 18 -20.3544 2.00000 19 -20.0594 2.00000 20 -20.0416 2.00000 21 -19.8220 2.00000 22 -19.8063 2.00000 23 -19.7921 2.00000 24 -19.7916 2.00000 25 -19.7347 2.00000 26 -19.7259 2.00000 27 -19.6841 2.00000 28 -19.6835 2.00000 29 -19.6321 2.00000 30 -19.6312 2.00000 31 -19.6114 2.00000 32 -19.6083 2.00000 33 -19.5630 2.00000 34 -19.5609 2.00000 35 -19.5019 2.00000 36 -19.4867 2.00000 37 -19.3456 2.00000 38 -19.3411 2.00000 39 -19.2269 2.00000 40 -19.2144 2.00000 41 -19.1713 2.00000 42 -19.1600 2.00000 43 -19.1326 2.00000 44 -19.1185 2.00000 45 -19.1172 2.00000 46 -19.1119 2.00000 47 -19.0983 2.00000 48 -19.0899 2.00000 49 -19.0709 2.00000 50 -19.0601 2.00000 51 -19.0254 2.00000 52 -19.0115 2.00000 53 -18.9959 2.00000 54 -18.9830 2.00000 55 -18.9616 2.00000 56 -18.9332 2.00000 57 -18.9293 2.00000 58 -18.9281 2.00000 59 -18.8561 2.00000 60 -18.8435 2.00000 61 -18.8025 2.00000 62 -18.7893 2.00000 63 -13.5568 2.00000 64 -13.5567 2.00000 65 -13.0865 2.00000 66 -13.0857 2.00000 67 -12.9470 2.00000 68 -12.9463 2.00000 69 -12.8137 2.00000 70 -12.8130 2.00000 71 -11.5787 2.00000 72 -11.5782 2.00000 73 -11.5576 2.00000 74 -11.5567 2.00000 75 -11.5331 2.00000 76 -11.5330 2.00000 77 -11.3140 2.00000 78 -11.3139 2.00000 79 -11.2772 2.00000 80 -11.2763 2.00000 81 -11.2643 2.00000 82 -11.2636 2.00000 83 -11.1893 2.00000 84 -11.1891 2.00000 85 -11.1464 2.00000 86 -11.1463 2.00000 87 -11.1135 2.00000 88 -11.1134 2.00000 89 -11.0985 2.00000 90 -11.0978 2.00000 91 -11.0951 2.00000 92 -11.0947 2.00000 93 -11.0801 2.00000 94 -11.0801 2.00000 95 -9.4727 2.00000 96 -9.3923 2.00000 97 -9.2333 2.00000 98 -9.1483 2.00000 99 -9.0565 2.00000 100 -8.9441 2.00000 101 -8.8193 2.00000 102 -8.7357 2.00000 103 -8.1773 2.00000 104 -8.1517 2.00000 105 -7.9791 2.00000 106 -7.9514 2.00000 107 -7.7864 2.00000 108 -7.7336 2.00000 109 -7.7173 2.00000 110 -7.7138 2.00000 111 -7.5982 2.00000 112 -7.5971 2.00000 113 -7.5134 2.00000 114 -7.5052 2.00000 115 -7.4892 2.00000 116 -7.4892 2.00000 117 -7.4461 2.00000 118 -7.4427 2.00000 119 -7.4023 2.00000 120 -7.3854 2.00000 121 -7.3164 2.00000 122 -7.2436 2.00000 123 -7.2286 2.00000 124 -7.1324 2.00000 125 -7.0866 2.00000 126 -7.0264 2.00000 127 -7.0091 2.00000 128 -6.9519 2.00000 129 -6.7374 2.00000 130 -6.7202 2.00000 131 -6.7099 2.00000 132 -6.6556 2.00000 133 -6.5922 2.00000 134 -6.5748 2.00000 135 -6.5420 2.00000 136 -6.4962 2.00000 137 -6.4840 2.00000 138 -6.4289 2.00000 139 -6.3280 2.00000 140 -6.2802 2.00000 141 -6.2323 2.00000 142 -6.2286 2.00000 143 -6.1337 2.00000 144 -6.1323 2.00000 145 -6.0159 2.00000 146 -5.9859 2.00000 147 -5.8123 2.00000 148 -5.7855 2.00000 149 -5.4666 2.00000 150 -5.4608 2.00000 151 -5.3409 2.00000 152 -5.3208 2.00000 153 -5.3090 2.00000 154 -5.2580 2.00000 155 -4.9114 2.00000 156 -4.9025 2.00000 157 -4.8320 2.00000 158 -4.7653 2.00000 159 -4.6755 2.00000 160 -4.6293 2.00000 161 -4.5798 2.00000 162 -4.4709 2.00000 163 -4.4512 2.00000 164 -4.3945 2.00000 165 -4.2579 2.00000 166 -4.2440 2.00000 167 -4.0939 2.00000 168 -4.0489 2.00000 169 -3.8746 2.00000 170 -3.7221 2.00000 171 -3.6455 2.00000 172 -3.6417 2.00000 173 -3.5662 2.00000 174 -3.5326 2.00000 175 -3.5210 2.00000 176 -3.5190 2.00000 177 -3.4561 2.00000 178 -3.4558 2.00000 179 -3.4535 2.00000 180 -3.4450 2.00000 181 -3.3586 2.00000 182 -3.3422 2.00000 183 -3.3023 2.00000 184 -3.2634 2.00000 185 -3.2298 2.00000 186 -3.2252 2.00000 187 -3.1900 2.00000 188 -3.1607 2.00000 189 -3.1344 2.00000 190 -3.1155 2.00000 191 -3.0419 2.00000 192 -3.0311 2.00000 193 -3.0152 2.00000 194 -2.9684 2.00000 195 -2.9627 2.00000 196 -2.9321 2.00000 197 -2.9019 2.00000 198 -2.8955 2.00000 199 -2.8439 2.00000 200 -2.7950 2.00000 201 -2.7175 2.00000 202 -2.7046 2.00000 203 -2.6206 2.00000 204 -2.6193 2.00000 205 -2.5987 2.00000 206 -2.5965 2.00000 207 -2.5344 2.00000 208 -2.5188 2.00000 209 -2.4729 2.00000 210 -2.4343 2.00000 211 -2.3648 2.00000 212 -2.3607 2.00000 213 -2.2906 2.00000 214 -2.2808 2.00000 215 -2.2637 2.00000 216 -2.2310 2.00000 217 -2.2015 2.00000 218 -2.1907 2.00000 219 -2.0468 2.00000 220 -2.0260 2.00000 221 -2.0089 2.00000 222 -1.9991 2.00000 223 -1.8534 2.00000 224 -1.8139 2.00000 225 -1.8037 2.00000 226 -1.7761 2.00000 227 -1.7585 2.00000 228 -1.7235 2.00000 229 -1.7174 2.00000 230 -1.6936 2.00000 231 -1.6585 2.00000 232 -1.6465 2.00000 233 -1.6218 2.00000 234 -1.5534 2.00000 235 -1.5489 2.00000 236 -1.5430 2.00000 237 -1.5113 2.00000 238 -1.4260 2.00000 239 -1.3936 2.00000 240 -1.3790 2.00000 241 -1.3446 2.00000 242 -1.3443 2.00000 243 -1.2856 2.00000 244 -1.2706 2.00000 245 -1.2374 2.00000 246 -1.1670 2.00000 247 -1.1404 2.00000 248 -1.1219 2.00000 249 -1.0936 2.00000 250 -1.0863 2.00000 251 -1.0737 2.00000 252 -1.0474 2.00000 253 -1.0339 2.00000 254 -1.0109 2.00000 255 -1.0048 2.00000 256 -0.9759 2.00000 257 -0.9528 2.00000 258 -0.9419 2.00000 259 -0.9288 2.00000 260 -0.9155 2.00000 261 -0.9147 2.00000 262 -0.8995 2.00000 263 -0.8864 2.00000 264 -0.8720 2.00000 265 -0.8417 2.00000 266 -0.8352 2.00000 267 -0.8309 2.00000 268 -0.8022 2.00000 269 -0.7902 2.00000 270 -0.7856 2.00000 271 -0.7472 2.00000 272 -0.7463 2.00000 273 -0.7207 2.00000 274 -0.7067 2.00000 275 -0.6449 2.00000 276 -0.6027 2.00000 277 -0.5928 2.00000 278 -0.5433 2.00000 279 -0.4677 2.00000 280 -0.4529 2.00000 281 4.8715 0.00000 282 5.0776 0.00000 283 5.9445 0.00000 284 6.1156 0.00000 285 6.3704 0.00000 286 6.4650 0.00000 287 6.5272 0.00000 288 6.6304 0.00000 289 6.7565 0.00000 290 6.8909 0.00000 291 6.9901 0.00000 292 7.0702 0.00000 293 7.2052 0.00000 294 7.2141 0.00000 295 7.2616 0.00000 296 7.3239 0.00000 297 7.3470 0.00000 298 7.4552 0.00000 299 7.4904 0.00000 300 7.5267 0.00000 301 7.5726 0.00000 302 7.6218 0.00000 303 7.6772 0.00000 304 7.6925 0.00000 305 7.7269 0.00000 306 7.7933 0.00000 307 7.8459 0.00000 308 7.8950 0.00000 309 7.9255 0.00000 310 7.9455 0.00000 311 7.9582 0.00000 312 8.0037 0.00000 313 8.0379 0.00000 314 8.0572 0.00000 315 8.0688 0.00000 316 8.1330 0.00000 317 8.1454 0.00000 318 8.1829 0.00000 319 8.2109 0.00000 320 8.2118 0.00000 321 8.2678 0.00000 322 8.2690 0.00000 323 8.3825 0.00000 324 8.3868 0.00000 325 8.4244 0.00000 326 8.4382 0.00000 327 8.4461 0.00000 328 8.4590 0.00000 329 8.5297 0.00000 330 8.5322 0.00000 331 8.5889 0.00000 332 8.6096 0.00000 333 8.6730 0.00000 334 8.6867 0.00000 335 8.7235 0.00000 336 8.7336 0.00000 337 8.7628 0.00000 338 8.7983 0.00000 339 8.8534 0.00000 340 8.8627 0.00000 341 8.9025 0.00000 342 8.9124 0.00000 343 8.9587 0.00000 344 8.9897 0.00000 345 9.0093 0.00000 346 9.0609 0.00000 347 9.0685 0.00000 348 9.1255 0.00000 349 9.1377 0.00000 350 9.1523 0.00000 351 9.1740 0.00000 352 9.1968 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0594 2.00000 2 -28.0594 2.00000 3 -27.7737 2.00000 4 -27.7737 2.00000 5 -27.5990 2.00000 6 -27.5990 2.00000 7 -27.5922 2.00000 8 -27.5921 2.00000 9 -23.4024 2.00000 10 -23.3963 2.00000 11 -23.3394 2.00000 12 -23.3327 2.00000 13 -23.2003 2.00000 14 -23.1909 2.00000 15 -23.1386 2.00000 16 -23.1350 2.00000 17 -20.3648 2.00000 18 -20.3545 2.00000 19 -20.0593 2.00000 20 -20.0415 2.00000 21 -19.8224 2.00000 22 -19.8067 2.00000 23 -19.7938 2.00000 24 -19.7897 2.00000 25 -19.7373 2.00000 26 -19.7228 2.00000 27 -19.6848 2.00000 28 -19.6822 2.00000 29 -19.6391 2.00000 30 -19.6276 2.00000 31 -19.6124 2.00000 32 -19.6072 2.00000 33 -19.5633 2.00000 34 -19.5584 2.00000 35 -19.5016 2.00000 36 -19.4872 2.00000 37 -19.3469 2.00000 38 -19.3397 2.00000 39 -19.2239 2.00000 40 -19.2190 2.00000 41 -19.1792 2.00000 42 -19.1520 2.00000 43 -19.1334 2.00000 44 -19.1229 2.00000 45 -19.1130 2.00000 46 -19.1093 2.00000 47 -19.1055 2.00000 48 -19.0799 2.00000 49 -19.0708 2.00000 50 -19.0595 2.00000 51 -19.0311 2.00000 52 -19.0118 2.00000 53 -18.9963 2.00000 54 -18.9825 2.00000 55 -18.9598 2.00000 56 -18.9345 2.00000 57 -18.9285 2.00000 58 -18.9285 2.00000 59 -18.8555 2.00000 60 -18.8441 2.00000 61 -18.8032 2.00000 62 -18.7888 2.00000 63 -13.5572 2.00000 64 -13.5563 2.00000 65 -13.0867 2.00000 66 -13.0854 2.00000 67 -12.9471 2.00000 68 -12.9461 2.00000 69 -12.8147 2.00000 70 -12.8120 2.00000 71 -11.5790 2.00000 72 -11.5781 2.00000 73 -11.5573 2.00000 74 -11.5570 2.00000 75 -11.5332 2.00000 76 -11.5329 2.00000 77 -11.3145 2.00000 78 -11.3134 2.00000 79 -11.2772 2.00000 80 -11.2758 2.00000 81 -11.2645 2.00000 82 -11.2643 2.00000 83 -11.1928 2.00000 84 -11.1849 2.00000 85 -11.1489 2.00000 86 -11.1451 2.00000 87 -11.1148 2.00000 88 -11.1119 2.00000 89 -11.0980 2.00000 90 -11.0975 2.00000 91 -11.0974 2.00000 92 -11.0931 2.00000 93 -11.0803 2.00000 94 -11.0801 2.00000 95 -9.5062 2.00000 96 -9.3042 2.00000 97 -9.2442 2.00000 98 -9.1385 2.00000 99 -9.1129 2.00000 100 -8.9261 2.00000 101 -8.9090 2.00000 102 -8.6520 2.00000 103 -8.1770 2.00000 104 -8.1564 2.00000 105 -7.9823 2.00000 106 -7.9505 2.00000 107 -7.7822 2.00000 108 -7.7367 2.00000 109 -7.7277 2.00000 110 -7.7046 2.00000 111 -7.6397 2.00000 112 -7.5254 2.00000 113 -7.5187 2.00000 114 -7.5045 2.00000 115 -7.5013 2.00000 116 -7.4718 2.00000 117 -7.4612 2.00000 118 -7.4569 2.00000 119 -7.3870 2.00000 120 -7.3831 2.00000 121 -7.3179 2.00000 122 -7.2723 2.00000 123 -7.2659 2.00000 124 -7.0939 2.00000 125 -7.0767 2.00000 126 -7.0305 2.00000 127 -6.9971 2.00000 128 -6.9137 2.00000 129 -6.8402 2.00000 130 -6.7755 2.00000 131 -6.6232 2.00000 132 -6.6135 2.00000 133 -6.6000 2.00000 134 -6.5511 2.00000 135 -6.5334 2.00000 136 -6.5091 2.00000 137 -6.4811 2.00000 138 -6.4676 2.00000 139 -6.3403 2.00000 140 -6.2658 2.00000 141 -6.2370 2.00000 142 -6.2171 2.00000 143 -6.1446 2.00000 144 -6.1262 2.00000 145 -6.0246 2.00000 146 -5.9743 2.00000 147 -5.8055 2.00000 148 -5.7945 2.00000 149 -5.4609 2.00000 150 -5.4519 2.00000 151 -5.3757 2.00000 152 -5.3454 2.00000 153 -5.2598 2.00000 154 -5.2578 2.00000 155 -4.9334 2.00000 156 -4.8833 2.00000 157 -4.8014 2.00000 158 -4.7601 2.00000 159 -4.7307 2.00000 160 -4.5966 2.00000 161 -4.5636 2.00000 162 -4.5318 2.00000 163 -4.4133 2.00000 164 -4.4058 2.00000 165 -4.2714 2.00000 166 -4.2400 2.00000 167 -4.0866 2.00000 168 -4.0485 2.00000 169 -3.8822 2.00000 170 -3.6982 2.00000 171 -3.6591 2.00000 172 -3.6549 2.00000 173 -3.5609 2.00000 174 -3.5422 2.00000 175 -3.5391 2.00000 176 -3.4816 2.00000 177 -3.4637 2.00000 178 -3.4621 2.00000 179 -3.4505 2.00000 180 -3.4486 2.00000 181 -3.3672 2.00000 182 -3.3462 2.00000 183 -3.2835 2.00000 184 -3.2745 2.00000 185 -3.2649 2.00000 186 -3.2198 2.00000 187 -3.1728 2.00000 188 -3.1607 2.00000 189 -3.1315 2.00000 190 -3.1041 2.00000 191 -3.0387 2.00000 192 -3.0266 2.00000 193 -2.9988 2.00000 194 -2.9781 2.00000 195 -2.9490 2.00000 196 -2.9334 2.00000 197 -2.9178 2.00000 198 -2.8974 2.00000 199 -2.8009 2.00000 200 -2.7960 2.00000 201 -2.7220 2.00000 202 -2.6732 2.00000 203 -2.6299 2.00000 204 -2.6145 2.00000 205 -2.6100 2.00000 206 -2.6047 2.00000 207 -2.5851 2.00000 208 -2.4878 2.00000 209 -2.4654 2.00000 210 -2.4423 2.00000 211 -2.4003 2.00000 212 -2.3342 2.00000 213 -2.2843 2.00000 214 -2.2763 2.00000 215 -2.2630 2.00000 216 -2.2326 2.00000 217 -2.1942 2.00000 218 -2.1872 2.00000 219 -2.0665 2.00000 220 -2.0439 2.00000 221 -2.0150 2.00000 222 -1.9398 2.00000 223 -1.8764 2.00000 224 -1.8459 2.00000 225 -1.8161 2.00000 226 -1.7730 2.00000 227 -1.7598 2.00000 228 -1.7385 2.00000 229 -1.7108 2.00000 230 -1.6944 2.00000 231 -1.6501 2.00000 232 -1.6183 2.00000 233 -1.6178 2.00000 234 -1.5553 2.00000 235 -1.5539 2.00000 236 -1.5222 2.00000 237 -1.5197 2.00000 238 -1.4247 2.00000 239 -1.3962 2.00000 240 -1.3599 2.00000 241 -1.3566 2.00000 242 -1.3511 2.00000 243 -1.3297 2.00000 244 -1.2572 2.00000 245 -1.2549 2.00000 246 -1.1610 2.00000 247 -1.1279 2.00000 248 -1.1269 2.00000 249 -1.1065 2.00000 250 -1.0897 2.00000 251 -1.0393 2.00000 252 -1.0353 2.00000 253 -1.0319 2.00000 254 -1.0097 2.00000 255 -0.9885 2.00000 256 -0.9669 2.00000 257 -0.9606 2.00000 258 -0.9361 2.00000 259 -0.9278 2.00000 260 -0.9209 2.00000 261 -0.9195 2.00000 262 -0.9136 2.00000 263 -0.8998 2.00000 264 -0.8618 2.00000 265 -0.8485 2.00000 266 -0.8398 2.00000 267 -0.8236 2.00000 268 -0.8184 2.00000 269 -0.8041 2.00000 270 -0.7635 2.00000 271 -0.7608 2.00000 272 -0.7279 2.00000 273 -0.7262 2.00000 274 -0.7086 2.00000 275 -0.6480 2.00000 276 -0.6170 2.00000 277 -0.5903 2.00000 278 -0.5447 2.00000 279 -0.4576 2.00000 280 -0.4494 2.00000 281 5.0401 0.00000 282 5.2903 0.00000 283 5.3234 0.00000 284 6.0636 0.00000 285 6.3247 0.00000 286 6.4841 0.00000 287 6.7096 0.00000 288 6.7548 0.00000 289 6.7578 0.00000 290 6.8438 0.00000 291 7.0841 0.00000 292 7.1004 0.00000 293 7.2277 0.00000 294 7.2770 0.00000 295 7.2934 0.00000 296 7.3387 0.00000 297 7.4018 0.00000 298 7.4348 0.00000 299 7.4690 0.00000 300 7.4892 0.00000 301 7.5000 0.00000 302 7.6515 0.00000 303 7.7024 0.00000 304 7.7573 0.00000 305 7.7682 0.00000 306 7.8095 0.00000 307 7.8220 0.00000 308 7.8279 0.00000 309 7.8890 0.00000 310 7.9253 0.00000 311 7.9540 0.00000 312 7.9907 0.00000 313 7.9978 0.00000 314 8.0140 0.00000 315 8.1119 0.00000 316 8.1213 0.00000 317 8.1730 0.00000 318 8.1734 0.00000 319 8.2085 0.00000 320 8.2439 0.00000 321 8.2651 0.00000 322 8.3205 0.00000 323 8.3437 0.00000 324 8.3478 0.00000 325 8.4195 0.00000 326 8.4324 0.00000 327 8.4527 0.00000 328 8.5127 0.00000 329 8.5308 0.00000 330 8.5432 0.00000 331 8.5958 0.00000 332 8.6015 0.00000 333 8.6330 0.00000 334 8.6641 0.00000 335 8.6769 0.00000 336 8.7084 0.00000 337 8.7685 0.00000 338 8.7877 0.00000 339 8.7978 0.00000 340 8.8519 0.00000 341 8.8620 0.00000 342 8.9027 0.00000 343 8.9057 0.00000 344 8.9808 0.00000 345 9.0012 0.00000 346 9.0130 0.00000 347 9.0186 0.00000 348 9.1171 0.00000 349 9.1537 0.00000 350 9.1844 0.00000 351 9.1949 0.00000 352 9.2062 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0594 2.00000 2 -28.0594 2.00000 3 -27.7737 2.00000 4 -27.7736 2.00000 5 -27.5990 2.00000 6 -27.5989 2.00000 7 -27.5922 2.00000 8 -27.5921 2.00000 9 -23.4038 2.00000 10 -23.3940 2.00000 11 -23.3371 2.00000 12 -23.3343 2.00000 13 -23.1995 2.00000 14 -23.1924 2.00000 15 -23.1399 2.00000 16 -23.1339 2.00000 17 -20.3616 2.00000 18 -20.3576 2.00000 19 -20.0556 2.00000 20 -20.0456 2.00000 21 -19.8404 2.00000 22 -19.8021 2.00000 23 -19.7975 2.00000 24 -19.7777 2.00000 25 -19.7378 2.00000 26 -19.7135 2.00000 27 -19.6822 2.00000 28 -19.6783 2.00000 29 -19.6356 2.00000 30 -19.6291 2.00000 31 -19.6128 2.00000 32 -19.6085 2.00000 33 -19.5641 2.00000 34 -19.5616 2.00000 35 -19.5241 2.00000 36 -19.4633 2.00000 37 -19.3572 2.00000 38 -19.3278 2.00000 39 -19.2283 2.00000 40 -19.2072 2.00000 41 -19.1685 2.00000 42 -19.1652 2.00000 43 -19.1261 2.00000 44 -19.1221 2.00000 45 -19.1176 2.00000 46 -19.1032 2.00000 47 -19.0960 2.00000 48 -19.0921 2.00000 49 -19.0868 2.00000 50 -19.0625 2.00000 51 -19.0254 2.00000 52 -19.0127 2.00000 53 -18.9940 2.00000 54 -18.9831 2.00000 55 -18.9623 2.00000 56 -18.9372 2.00000 57 -18.9297 2.00000 58 -18.9290 2.00000 59 -18.8562 2.00000 60 -18.8423 2.00000 61 -18.8014 2.00000 62 -18.7892 2.00000 63 -13.5603 2.00000 64 -13.5596 2.00000 65 -13.0802 2.00000 66 -13.0792 2.00000 67 -12.9486 2.00000 68 -12.9460 2.00000 69 -12.8148 2.00000 70 -12.8116 2.00000 71 -11.5795 2.00000 72 -11.5787 2.00000 73 -11.5581 2.00000 74 -11.5568 2.00000 75 -11.5366 2.00000 76 -11.5361 2.00000 77 -11.3134 2.00000 78 -11.3124 2.00000 79 -11.2790 2.00000 80 -11.2749 2.00000 81 -11.2648 2.00000 82 -11.2632 2.00000 83 -11.1938 2.00000 84 -11.1866 2.00000 85 -11.1492 2.00000 86 -11.1434 2.00000 87 -11.1146 2.00000 88 -11.1121 2.00000 89 -11.0983 2.00000 90 -11.0979 2.00000 91 -11.0966 2.00000 92 -11.0934 2.00000 93 -11.0799 2.00000 94 -11.0787 2.00000 95 -9.4174 2.00000 96 -9.2667 2.00000 97 -9.2164 2.00000 98 -9.1828 2.00000 99 -9.0064 2.00000 100 -8.9918 2.00000 101 -8.9777 2.00000 102 -8.8112 2.00000 103 -8.1725 2.00000 104 -8.1573 2.00000 105 -7.9719 2.00000 106 -7.9718 2.00000 107 -7.7963 2.00000 108 -7.7575 2.00000 109 -7.7125 2.00000 110 -7.7094 2.00000 111 -7.5913 2.00000 112 -7.5881 2.00000 113 -7.5115 2.00000 114 -7.5036 2.00000 115 -7.4809 2.00000 116 -7.4795 2.00000 117 -7.4623 2.00000 118 -7.4550 2.00000 119 -7.4396 2.00000 120 -7.3413 2.00000 121 -7.3312 2.00000 122 -7.2705 2.00000 123 -7.2086 2.00000 124 -7.1713 2.00000 125 -7.0701 2.00000 126 -6.9781 2.00000 127 -6.9351 2.00000 128 -6.9092 2.00000 129 -6.7786 2.00000 130 -6.7309 2.00000 131 -6.6806 2.00000 132 -6.6336 2.00000 133 -6.5810 2.00000 134 -6.5525 2.00000 135 -6.5483 2.00000 136 -6.5016 2.00000 137 -6.3912 2.00000 138 -6.3759 2.00000 139 -6.3515 2.00000 140 -6.3409 2.00000 141 -6.3103 2.00000 142 -6.2052 2.00000 143 -6.1999 2.00000 144 -6.1521 2.00000 145 -6.0010 2.00000 146 -5.9905 2.00000 147 -5.8174 2.00000 148 -5.7657 2.00000 149 -5.4891 2.00000 150 -5.4661 2.00000 151 -5.3415 2.00000 152 -5.2828 2.00000 153 -5.2606 2.00000 154 -5.2446 2.00000 155 -4.9763 2.00000 156 -4.8872 2.00000 157 -4.8598 2.00000 158 -4.7167 2.00000 159 -4.6784 2.00000 160 -4.6344 2.00000 161 -4.5976 2.00000 162 -4.4734 2.00000 163 -4.4335 2.00000 164 -4.4095 2.00000 165 -4.2209 2.00000 166 -4.1870 2.00000 167 -4.1235 2.00000 168 -4.1012 2.00000 169 -3.8500 2.00000 170 -3.8176 2.00000 171 -3.6978 2.00000 172 -3.6225 2.00000 173 -3.5794 2.00000 174 -3.5636 2.00000 175 -3.5161 2.00000 176 -3.4810 2.00000 177 -3.4578 2.00000 178 -3.4493 2.00000 179 -3.4197 2.00000 180 -3.4109 2.00000 181 -3.2902 2.00000 182 -3.2854 2.00000 183 -3.2432 2.00000 184 -3.2342 2.00000 185 -3.2235 2.00000 186 -3.2167 2.00000 187 -3.1606 2.00000 188 -3.1299 2.00000 189 -3.1181 2.00000 190 -3.1028 2.00000 191 -3.0898 2.00000 192 -3.0323 2.00000 193 -3.0168 2.00000 194 -3.0008 2.00000 195 -2.9706 2.00000 196 -2.9204 2.00000 197 -2.8886 2.00000 198 -2.8847 2.00000 199 -2.8626 2.00000 200 -2.8100 2.00000 201 -2.7460 2.00000 202 -2.6829 2.00000 203 -2.6816 2.00000 204 -2.6685 2.00000 205 -2.6598 2.00000 206 -2.6130 2.00000 207 -2.5916 2.00000 208 -2.5522 2.00000 209 -2.4688 2.00000 210 -2.4554 2.00000 211 -2.3553 2.00000 212 -2.3437 2.00000 213 -2.3243 2.00000 214 -2.3093 2.00000 215 -2.2682 2.00000 216 -2.2118 2.00000 217 -2.1463 2.00000 218 -2.1363 2.00000 219 -2.0816 2.00000 220 -2.0375 2.00000 221 -1.9618 2.00000 222 -1.9296 2.00000 223 -1.8289 2.00000 224 -1.8119 2.00000 225 -1.7877 2.00000 226 -1.7771 2.00000 227 -1.7327 2.00000 228 -1.7159 2.00000 229 -1.6833 2.00000 230 -1.6773 2.00000 231 -1.6727 2.00000 232 -1.6554 2.00000 233 -1.6428 2.00000 234 -1.6291 2.00000 235 -1.5968 2.00000 236 -1.5715 2.00000 237 -1.4557 2.00000 238 -1.4414 2.00000 239 -1.3915 2.00000 240 -1.3742 2.00000 241 -1.3668 2.00000 242 -1.3244 2.00000 243 -1.2695 2.00000 244 -1.2443 2.00000 245 -1.2078 2.00000 246 -1.1549 2.00000 247 -1.1522 2.00000 248 -1.1451 2.00000 249 -1.1005 2.00000 250 -1.0718 2.00000 251 -1.0684 2.00000 252 -1.0621 2.00000 253 -1.0284 2.00000 254 -1.0255 2.00000 255 -1.0226 2.00000 256 -0.9771 2.00000 257 -0.9631 2.00000 258 -0.9611 2.00000 259 -0.9375 2.00000 260 -0.9354 2.00000 261 -0.9231 2.00000 262 -0.9097 2.00000 263 -0.8922 2.00000 264 -0.8667 2.00000 265 -0.8413 2.00000 266 -0.8322 2.00000 267 -0.8298 2.00000 268 -0.8193 2.00000 269 -0.8163 2.00000 270 -0.7974 2.00000 271 -0.7960 2.00000 272 -0.7474 2.00000 273 -0.7205 2.00000 274 -0.6798 2.00000 275 -0.6143 2.00000 276 -0.6040 2.00000 277 -0.5888 2.00000 278 -0.5835 2.00000 279 -0.4643 2.00000 280 -0.4337 2.00000 281 5.1033 0.00000 282 5.3061 0.00000 283 6.0027 0.00000 284 6.0910 0.00000 285 6.1024 0.00000 286 6.2733 0.00000 287 6.7143 0.00000 288 6.7162 0.00000 289 6.7332 0.00000 290 6.8800 0.00000 291 6.9079 0.00000 292 7.0092 0.00000 293 7.0340 0.00000 294 7.0910 0.00000 295 7.2057 0.00000 296 7.2556 0.00000 297 7.3381 0.00000 298 7.3967 0.00000 299 7.4171 0.00000 300 7.5810 0.00000 301 7.5900 0.00000 302 7.6137 0.00000 303 7.6308 0.00000 304 7.7099 0.00000 305 7.7158 0.00000 306 7.7596 0.00000 307 7.8224 0.00000 308 7.8335 0.00000 309 7.8847 0.00000 310 7.9336 0.00000 311 7.9717 0.00000 312 8.0296 0.00000 313 8.0375 0.00000 314 8.0588 0.00000 315 8.0671 0.00000 316 8.1000 0.00000 317 8.1420 0.00000 318 8.2081 0.00000 319 8.2176 0.00000 320 8.2202 0.00000 321 8.3038 0.00000 322 8.3254 0.00000 323 8.4119 0.00000 324 8.4379 0.00000 325 8.4437 0.00000 326 8.4865 0.00000 327 8.5468 0.00000 328 8.5689 0.00000 329 8.5700 0.00000 330 8.6238 0.00000 331 8.6520 0.00000 332 8.6582 0.00000 333 8.6980 0.00000 334 8.7828 0.00000 335 8.7949 0.00000 336 8.8051 0.00000 337 8.8078 0.00000 338 8.8403 0.00000 339 8.8526 0.00000 340 8.9088 0.00000 341 8.9262 0.00000 342 8.9305 0.00000 343 8.9338 0.00000 344 8.9864 0.00000 345 8.9882 0.00000 346 9.0826 0.00000 347 9.0835 0.00000 348 9.0841 0.00000 349 9.0978 0.00000 350 9.1580 0.00000 351 9.1784 0.00000 352 9.2256 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0594 2.00000 2 -28.0594 2.00000 3 -27.7737 2.00000 4 -27.7737 2.00000 5 -27.5990 2.00000 6 -27.5990 2.00000 7 -27.5922 2.00000 8 -27.5922 2.00000 9 -23.4029 2.00000 10 -23.3949 2.00000 11 -23.3382 2.00000 12 -23.3334 2.00000 13 -23.2002 2.00000 14 -23.1918 2.00000 15 -23.1394 2.00000 16 -23.1346 2.00000 17 -20.3618 2.00000 18 -20.3578 2.00000 19 -20.0556 2.00000 20 -20.0457 2.00000 21 -19.8434 2.00000 22 -19.7996 2.00000 23 -19.7886 2.00000 24 -19.7830 2.00000 25 -19.7458 2.00000 26 -19.7081 2.00000 27 -19.6821 2.00000 28 -19.6799 2.00000 29 -19.6350 2.00000 30 -19.6316 2.00000 31 -19.6152 2.00000 32 -19.6060 2.00000 33 -19.5630 2.00000 34 -19.5610 2.00000 35 -19.5233 2.00000 36 -19.4650 2.00000 37 -19.3578 2.00000 38 -19.3254 2.00000 39 -19.2260 2.00000 40 -19.2147 2.00000 41 -19.1714 2.00000 42 -19.1603 2.00000 43 -19.1304 2.00000 44 -19.1196 2.00000 45 -19.1184 2.00000 46 -19.1023 2.00000 47 -19.0978 2.00000 48 -19.0868 2.00000 49 -19.0814 2.00000 50 -19.0670 2.00000 51 -19.0268 2.00000 52 -19.0143 2.00000 53 -18.9944 2.00000 54 -18.9817 2.00000 55 -18.9627 2.00000 56 -18.9355 2.00000 57 -18.9315 2.00000 58 -18.9286 2.00000 59 -18.8557 2.00000 60 -18.8430 2.00000 61 -18.8019 2.00000 62 -18.7889 2.00000 63 -13.5599 2.00000 64 -13.5599 2.00000 65 -13.0800 2.00000 66 -13.0793 2.00000 67 -12.9476 2.00000 68 -12.9470 2.00000 69 -12.8132 2.00000 70 -12.8130 2.00000 71 -11.5794 2.00000 72 -11.5789 2.00000 73 -11.5579 2.00000 74 -11.5570 2.00000 75 -11.5365 2.00000 76 -11.5362 2.00000 77 -11.3129 2.00000 78 -11.3128 2.00000 79 -11.2779 2.00000 80 -11.2768 2.00000 81 -11.2643 2.00000 82 -11.2635 2.00000 83 -11.1905 2.00000 84 -11.1902 2.00000 85 -11.1462 2.00000 86 -11.1461 2.00000 87 -11.1134 2.00000 88 -11.1132 2.00000 89 -11.0986 2.00000 90 -11.0982 2.00000 91 -11.0949 2.00000 92 -11.0947 2.00000 93 -11.0794 2.00000 94 -11.0792 2.00000 95 -9.4203 2.00000 96 -9.2527 2.00000 97 -9.2134 2.00000 98 -9.1844 2.00000 99 -9.0075 2.00000 100 -9.0063 2.00000 101 -8.9820 2.00000 102 -8.8034 2.00000 103 -8.1725 2.00000 104 -8.1578 2.00000 105 -7.9729 2.00000 106 -7.9696 2.00000 107 -7.8030 2.00000 108 -7.7426 2.00000 109 -7.7153 2.00000 110 -7.7069 2.00000 111 -7.6148 2.00000 112 -7.5909 2.00000 113 -7.5218 2.00000 114 -7.4988 2.00000 115 -7.4751 2.00000 116 -7.4737 2.00000 117 -7.4595 2.00000 118 -7.4591 2.00000 119 -7.4035 2.00000 120 -7.3571 2.00000 121 -7.3235 2.00000 122 -7.2669 2.00000 123 -7.2205 2.00000 124 -7.1725 2.00000 125 -7.0977 2.00000 126 -6.9667 2.00000 127 -6.9349 2.00000 128 -6.9108 2.00000 129 -6.7435 2.00000 130 -6.7330 2.00000 131 -6.7028 2.00000 132 -6.6568 2.00000 133 -6.5631 2.00000 134 -6.5500 2.00000 135 -6.5451 2.00000 136 -6.5138 2.00000 137 -6.4007 2.00000 138 -6.3613 2.00000 139 -6.3469 2.00000 140 -6.3250 2.00000 141 -6.3162 2.00000 142 -6.2062 2.00000 143 -6.1829 2.00000 144 -6.1805 2.00000 145 -6.0048 2.00000 146 -5.9840 2.00000 147 -5.8021 2.00000 148 -5.7817 2.00000 149 -5.4663 2.00000 150 -5.4649 2.00000 151 -5.3397 2.00000 152 -5.2966 2.00000 153 -5.2659 2.00000 154 -5.2590 2.00000 155 -4.9388 2.00000 156 -4.9369 2.00000 157 -4.8152 2.00000 158 -4.7532 2.00000 159 -4.6899 2.00000 160 -4.6064 2.00000 161 -4.5744 2.00000 162 -4.4730 2.00000 163 -4.4430 2.00000 164 -4.4333 2.00000 165 -4.2327 2.00000 166 -4.1827 2.00000 167 -4.1206 2.00000 168 -4.1064 2.00000 169 -3.8493 2.00000 170 -3.8106 2.00000 171 -3.6990 2.00000 172 -3.6324 2.00000 173 -3.5869 2.00000 174 -3.5399 2.00000 175 -3.5099 2.00000 176 -3.4981 2.00000 177 -3.4574 2.00000 178 -3.4385 2.00000 179 -3.4357 2.00000 180 -3.4091 2.00000 181 -3.3295 2.00000 182 -3.2485 2.00000 183 -3.2448 2.00000 184 -3.2202 2.00000 185 -3.2139 2.00000 186 -3.2031 2.00000 187 -3.1545 2.00000 188 -3.1504 2.00000 189 -3.1271 2.00000 190 -3.0880 2.00000 191 -3.0785 2.00000 192 -3.0585 2.00000 193 -3.0430 2.00000 194 -2.9464 2.00000 195 -2.9438 2.00000 196 -2.9345 2.00000 197 -2.8920 2.00000 198 -2.8578 2.00000 199 -2.8364 2.00000 200 -2.8233 2.00000 201 -2.7590 2.00000 202 -2.7497 2.00000 203 -2.6804 2.00000 204 -2.6773 2.00000 205 -2.6337 2.00000 206 -2.6292 2.00000 207 -2.5919 2.00000 208 -2.5787 2.00000 209 -2.4450 2.00000 210 -2.4155 2.00000 211 -2.3573 2.00000 212 -2.3390 2.00000 213 -2.3349 2.00000 214 -2.3127 2.00000 215 -2.2473 2.00000 216 -2.2351 2.00000 217 -2.1646 2.00000 218 -2.1374 2.00000 219 -2.0801 2.00000 220 -2.0396 2.00000 221 -1.9566 2.00000 222 -1.9374 2.00000 223 -1.8250 2.00000 224 -1.8180 2.00000 225 -1.7980 2.00000 226 -1.7854 2.00000 227 -1.7413 2.00000 228 -1.7116 2.00000 229 -1.6985 2.00000 230 -1.6689 2.00000 231 -1.6674 2.00000 232 -1.6506 2.00000 233 -1.6488 2.00000 234 -1.6145 2.00000 235 -1.5622 2.00000 236 -1.5547 2.00000 237 -1.4729 2.00000 238 -1.4631 2.00000 239 -1.4078 2.00000 240 -1.3626 2.00000 241 -1.3458 2.00000 242 -1.3324 2.00000 243 -1.2766 2.00000 244 -1.2591 2.00000 245 -1.2354 2.00000 246 -1.1650 2.00000 247 -1.1284 2.00000 248 -1.1188 2.00000 249 -1.0989 2.00000 250 -1.0961 2.00000 251 -1.0697 2.00000 252 -1.0587 2.00000 253 -1.0207 2.00000 254 -1.0190 2.00000 255 -1.0113 2.00000 256 -0.9884 2.00000 257 -0.9649 2.00000 258 -0.9483 2.00000 259 -0.9381 2.00000 260 -0.9254 2.00000 261 -0.9040 2.00000 262 -0.8950 2.00000 263 -0.8873 2.00000 264 -0.8668 2.00000 265 -0.8636 2.00000 266 -0.8364 2.00000 267 -0.8249 2.00000 268 -0.8122 2.00000 269 -0.8050 2.00000 270 -0.8003 2.00000 271 -0.7946 2.00000 272 -0.7843 2.00000 273 -0.7121 2.00000 274 -0.7019 2.00000 275 -0.6411 2.00000 276 -0.6046 2.00000 277 -0.5929 2.00000 278 -0.5374 2.00000 279 -0.4620 2.00000 280 -0.4512 2.00000 281 5.2443 0.00000 282 5.5295 0.00000 283 5.6630 0.00000 284 5.7233 0.00000 285 6.2569 0.00000 286 6.4181 0.00000 287 6.5336 0.00000 288 6.5540 0.00000 289 6.8067 0.00000 290 6.8474 0.00000 291 7.0063 0.00000 292 7.1208 0.00000 293 7.1318 0.00000 294 7.2016 0.00000 295 7.2242 0.00000 296 7.2834 0.00000 297 7.3166 0.00000 298 7.4050 0.00000 299 7.4712 0.00000 300 7.5305 0.00000 301 7.5438 0.00000 302 7.5940 0.00000 303 7.6352 0.00000 304 7.7551 0.00000 305 7.7682 0.00000 306 7.8229 0.00000 307 7.8736 0.00000 308 7.8840 0.00000 309 7.8887 0.00000 310 7.9195 0.00000 311 7.9531 0.00000 312 7.9649 0.00000 313 8.0041 0.00000 314 8.0572 0.00000 315 8.0867 0.00000 316 8.1085 0.00000 317 8.1192 0.00000 318 8.1766 0.00000 319 8.1803 0.00000 320 8.2398 0.00000 321 8.2794 0.00000 322 8.3429 0.00000 323 8.3701 0.00000 324 8.4087 0.00000 325 8.4552 0.00000 326 8.4690 0.00000 327 8.5053 0.00000 328 8.5201 0.00000 329 8.5733 0.00000 330 8.5754 0.00000 331 8.6303 0.00000 332 8.6632 0.00000 333 8.6735 0.00000 334 8.7118 0.00000 335 8.7597 0.00000 336 8.7875 0.00000 337 8.7970 0.00000 338 8.8187 0.00000 339 8.8651 0.00000 340 8.8735 0.00000 341 8.9138 0.00000 342 8.9491 0.00000 343 9.0057 0.00000 344 9.0171 0.00000 345 9.0419 0.00000 346 9.0487 0.00000 347 9.0768 0.00000 348 9.1044 0.00000 349 9.1459 0.00000 350 9.2203 0.00000 351 9.2266 0.00000 352 9.2362 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0594 2.00000 2 -28.0594 2.00000 3 -27.7737 2.00000 4 -27.7737 2.00000 5 -27.5990 2.00000 6 -27.5990 2.00000 7 -27.5922 2.00000 8 -27.5921 2.00000 9 -23.4020 2.00000 10 -23.3958 2.00000 11 -23.3392 2.00000 12 -23.3325 2.00000 13 -23.2008 2.00000 14 -23.1912 2.00000 15 -23.1388 2.00000 16 -23.1352 2.00000 17 -20.3618 2.00000 18 -20.3577 2.00000 19 -20.0553 2.00000 20 -20.0457 2.00000 21 -19.8451 2.00000 22 -19.7955 2.00000 23 -19.7863 2.00000 24 -19.7819 2.00000 25 -19.7551 2.00000 26 -19.7025 2.00000 27 -19.6839 2.00000 28 -19.6812 2.00000 29 -19.6358 2.00000 30 -19.6319 2.00000 31 -19.6159 2.00000 32 -19.6035 2.00000 33 -19.5616 2.00000 34 -19.5608 2.00000 35 -19.5237 2.00000 36 -19.4666 2.00000 37 -19.3589 2.00000 38 -19.3226 2.00000 39 -19.2231 2.00000 40 -19.2199 2.00000 41 -19.1803 2.00000 42 -19.1517 2.00000 43 -19.1317 2.00000 44 -19.1229 2.00000 45 -19.1155 2.00000 46 -19.1010 2.00000 47 -19.1004 2.00000 48 -19.0825 2.00000 49 -19.0793 2.00000 50 -19.0619 2.00000 51 -19.0334 2.00000 52 -19.0142 2.00000 53 -18.9955 2.00000 54 -18.9820 2.00000 55 -18.9637 2.00000 56 -18.9332 2.00000 57 -18.9321 2.00000 58 -18.9289 2.00000 59 -18.8548 2.00000 60 -18.8437 2.00000 61 -18.8024 2.00000 62 -18.7885 2.00000 63 -13.5602 2.00000 64 -13.5596 2.00000 65 -13.0799 2.00000 66 -13.0795 2.00000 67 -12.9479 2.00000 68 -12.9465 2.00000 69 -12.8148 2.00000 70 -12.8113 2.00000 71 -11.5794 2.00000 72 -11.5791 2.00000 73 -11.5589 2.00000 74 -11.5560 2.00000 75 -11.5364 2.00000 76 -11.5363 2.00000 77 -11.3134 2.00000 78 -11.3123 2.00000 79 -11.2781 2.00000 80 -11.2762 2.00000 81 -11.2643 2.00000 82 -11.2642 2.00000 83 -11.1945 2.00000 84 -11.1857 2.00000 85 -11.1487 2.00000 86 -11.1448 2.00000 87 -11.1151 2.00000 88 -11.1115 2.00000 89 -11.0989 2.00000 90 -11.0976 2.00000 91 -11.0969 2.00000 92 -11.0930 2.00000 93 -11.0799 2.00000 94 -11.0786 2.00000 95 -9.4223 2.00000 96 -9.2425 2.00000 97 -9.2074 2.00000 98 -9.1779 2.00000 99 -9.0527 2.00000 100 -8.9920 2.00000 101 -8.9765 2.00000 102 -8.7975 2.00000 103 -8.1739 2.00000 104 -8.1594 2.00000 105 -7.9731 2.00000 106 -7.9670 2.00000 107 -7.8058 2.00000 108 -7.7264 2.00000 109 -7.7219 2.00000 110 -7.6994 2.00000 111 -7.6197 2.00000 112 -7.6071 2.00000 113 -7.5183 2.00000 114 -7.5032 2.00000 115 -7.4870 2.00000 116 -7.4826 2.00000 117 -7.4506 2.00000 118 -7.4447 2.00000 119 -7.3930 2.00000 120 -7.3371 2.00000 121 -7.3365 2.00000 122 -7.2492 2.00000 123 -7.2403 2.00000 124 -7.2152 2.00000 125 -7.0799 2.00000 126 -6.9628 2.00000 127 -6.9055 2.00000 128 -6.8891 2.00000 129 -6.7703 2.00000 130 -6.7464 2.00000 131 -6.7324 2.00000 132 -6.6081 2.00000 133 -6.6028 2.00000 134 -6.5766 2.00000 135 -6.5266 2.00000 136 -6.4985 2.00000 137 -6.4017 2.00000 138 -6.3461 2.00000 139 -6.3374 2.00000 140 -6.3230 2.00000 141 -6.3171 2.00000 142 -6.2202 2.00000 143 -6.2062 2.00000 144 -6.1548 2.00000 145 -6.0227 2.00000 146 -5.9619 2.00000 147 -5.7994 2.00000 148 -5.7904 2.00000 149 -5.4638 2.00000 150 -5.4376 2.00000 151 -5.3405 2.00000 152 -5.3386 2.00000 153 -5.2698 2.00000 154 -5.2326 2.00000 155 -4.9672 2.00000 156 -4.9211 2.00000 157 -4.8150 2.00000 158 -4.7603 2.00000 159 -4.6944 2.00000 160 -4.5735 2.00000 161 -4.5629 2.00000 162 -4.4953 2.00000 163 -4.4603 2.00000 164 -4.4354 2.00000 165 -4.2188 2.00000 166 -4.1956 2.00000 167 -4.1157 2.00000 168 -4.1146 2.00000 169 -3.8438 2.00000 170 -3.8084 2.00000 171 -3.7028 2.00000 172 -3.6527 2.00000 173 -3.5649 2.00000 174 -3.5262 2.00000 175 -3.5074 2.00000 176 -3.4889 2.00000 177 -3.4605 2.00000 178 -3.4583 2.00000 179 -3.4321 2.00000 180 -3.4157 2.00000 181 -3.2860 2.00000 182 -3.2821 2.00000 183 -3.2652 2.00000 184 -3.2270 2.00000 185 -3.2250 2.00000 186 -3.1581 2.00000 187 -3.1405 2.00000 188 -3.1137 2.00000 189 -3.1111 2.00000 190 -3.1026 2.00000 191 -3.0712 2.00000 192 -3.0693 2.00000 193 -3.0539 2.00000 194 -3.0041 2.00000 195 -2.9766 2.00000 196 -2.9202 2.00000 197 -2.8879 2.00000 198 -2.8511 2.00000 199 -2.8307 2.00000 200 -2.8115 2.00000 201 -2.7452 2.00000 202 -2.7100 2.00000 203 -2.6979 2.00000 204 -2.6731 2.00000 205 -2.6592 2.00000 206 -2.6059 2.00000 207 -2.5771 2.00000 208 -2.5712 2.00000 209 -2.4984 2.00000 210 -2.4178 2.00000 211 -2.3568 2.00000 212 -2.3549 2.00000 213 -2.3125 2.00000 214 -2.3003 2.00000 215 -2.2518 2.00000 216 -2.2291 2.00000 217 -2.1734 2.00000 218 -2.1342 2.00000 219 -2.0853 2.00000 220 -2.0428 2.00000 221 -1.9621 2.00000 222 -1.9434 2.00000 223 -1.8421 2.00000 224 -1.8158 2.00000 225 -1.8101 2.00000 226 -1.7777 2.00000 227 -1.7397 2.00000 228 -1.7205 2.00000 229 -1.7060 2.00000 230 -1.6670 2.00000 231 -1.6641 2.00000 232 -1.6469 2.00000 233 -1.6194 2.00000 234 -1.6156 2.00000 235 -1.5616 2.00000 236 -1.5309 2.00000 237 -1.4719 2.00000 238 -1.4660 2.00000 239 -1.4153 2.00000 240 -1.3588 2.00000 241 -1.3537 2.00000 242 -1.3378 2.00000 243 -1.3147 2.00000 244 -1.2895 2.00000 245 -1.2057 2.00000 246 -1.1603 2.00000 247 -1.1382 2.00000 248 -1.1142 2.00000 249 -1.1129 2.00000 250 -1.0715 2.00000 251 -1.0638 2.00000 252 -1.0477 2.00000 253 -1.0156 2.00000 254 -0.9998 2.00000 255 -0.9977 2.00000 256 -0.9807 2.00000 257 -0.9717 2.00000 258 -0.9414 2.00000 259 -0.9252 2.00000 260 -0.9252 2.00000 261 -0.9212 2.00000 262 -0.9122 2.00000 263 -0.8988 2.00000 264 -0.8616 2.00000 265 -0.8536 2.00000 266 -0.8438 2.00000 267 -0.8414 2.00000 268 -0.8261 2.00000 269 -0.7994 2.00000 270 -0.7932 2.00000 271 -0.7898 2.00000 272 -0.7764 2.00000 273 -0.7160 2.00000 274 -0.7028 2.00000 275 -0.6528 2.00000 276 -0.6192 2.00000 277 -0.5856 2.00000 278 -0.5353 2.00000 279 -0.4546 2.00000 280 -0.4480 2.00000 281 5.3314 0.00000 282 5.5450 0.00000 283 5.7620 0.00000 284 5.8548 0.00000 285 5.8910 0.00000 286 6.1699 0.00000 287 6.4713 0.00000 288 6.6634 0.00000 289 6.7468 0.00000 290 6.8382 0.00000 291 7.1210 0.00000 292 7.1351 0.00000 293 7.2296 0.00000 294 7.2395 0.00000 295 7.2614 0.00000 296 7.2737 0.00000 297 7.3587 0.00000 298 7.4356 0.00000 299 7.4596 0.00000 300 7.5196 0.00000 301 7.5687 0.00000 302 7.7063 0.00000 303 7.7290 0.00000 304 7.7550 0.00000 305 7.7703 0.00000 306 7.7869 0.00000 307 7.7872 0.00000 308 7.8751 0.00000 309 7.8893 0.00000 310 7.9706 0.00000 311 8.0043 0.00000 312 8.0154 0.00000 313 8.0399 0.00000 314 8.0834 0.00000 315 8.0884 0.00000 316 8.0899 0.00000 317 8.1218 0.00000 318 8.2070 0.00000 319 8.2111 0.00000 320 8.2115 0.00000 321 8.2425 0.00000 322 8.2468 0.00000 323 8.2735 0.00000 324 8.3016 0.00000 325 8.4203 0.00000 326 8.4478 0.00000 327 8.4557 0.00000 328 8.5916 0.00000 329 8.5976 0.00000 330 8.6005 0.00000 331 8.6326 0.00000 332 8.6351 0.00000 333 8.6588 0.00000 334 8.6922 0.00000 335 8.7176 0.00000 336 8.7343 0.00000 337 8.7791 0.00000 338 8.7853 0.00000 339 8.8277 0.00000 340 8.8372 0.00000 341 8.9118 0.00000 342 8.9383 0.00000 343 9.0086 0.00000 344 9.0297 0.00000 345 9.0746 0.00000 346 9.0937 0.00000 347 9.1333 0.00000 348 9.1364 0.00000 349 9.2025 0.00000 350 9.2259 0.00000 351 9.2400 0.00000 352 9.2870 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.135 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 0.135 -2.150 -0.000 -0.001 -0.003 -0.000 -0.001 -0.002 -0.000 -0.000 -16.744 -0.000 0.000 -16.498 -0.000 0.000 -0.001 -0.001 -0.000 -16.748 0.001 -0.000 -16.501 0.001 -0.002 -0.003 0.000 0.001 -16.747 0.000 0.001 -16.501 -0.000 -0.000 -16.498 -0.000 0.000 -16.248 -0.000 0.000 -0.001 -0.001 -0.000 -16.501 0.001 -0.000 -16.251 0.001 -0.002 -0.002 0.000 0.001 -16.501 0.000 0.001 -16.251 0.000 0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.014 -0.041 0.000 0.014 0.041 0.000 0.000 0.001 -0.001 0.001 -0.006 0.218 0.000 0.069 0.059 0.000 -0.060 -0.037 0.000 0.000 0.001 -0.000 -0.002 0.000 0.000 3.393 0.000 0.000 -1.359 0.000 0.000 0.040 0.006 0.000 0.000 0.000 -0.014 0.069 0.000 3.238 0.005 0.000 -1.241 0.004 0.000 0.000 0.032 -0.011 -0.007 -0.041 0.059 0.000 0.005 3.226 0.000 0.004 -1.221 0.000 0.000 -0.026 -0.015 0.001 0.000 0.000 -1.359 0.000 0.000 1.336 0.000 0.000 -0.031 -0.006 0.000 0.000 0.000 0.014 -0.060 0.000 -1.241 0.004 0.000 1.253 -0.014 0.000 0.000 -0.026 0.013 0.006 0.041 -0.037 0.000 0.004 -1.221 0.000 -0.014 1.227 0.000 0.000 0.020 0.013 0.002 0.000 0.000 0.040 0.000 0.000 -0.031 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.032 -0.026 0.000 -0.026 0.020 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.011 -0.015 0.000 0.013 0.013 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.007 0.001 0.000 0.006 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2969235 Edisp (eV): -12.39601 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1149.88523 1149.88523 1149.88523 Ewald -5216.63805 -8046.31717 -7684.59986 -0.00000 0.00000 399.00464 Hartree 5881.13969 3978.28668 4234.15799 0.00001 0.00001 353.09260 E(xc) -2508.86146 -2514.12268 -2512.58588 0.00015 0.00002 0.77029 Local -8908.09341 -4379.75784 -4909.22900 0.00173 -0.00001 -768.79331 n-local -687.66603 -696.52043 -695.54906 -0.01330 -0.00057 -2.13287 augment 155.59182 168.24118 161.58574 -0.00198 0.00018 2.04303 Kinetic 10145.89016 10353.91703 10270.76827 0.06274 0.00462 14.60934 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.25475 -13.88568 -13.80757 -0.00000 0.00000 0.45086 ------------------------------------------------------------------------------------- Total -2.00679 -0.27369 0.62584 0.00000 0.00000 -0.95541 in kB -2.14112 -0.29201 0.66773 0.00000 0.00000 -1.01937 external pressure = -0.59 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1501.66 direct lattice vectors reciprocal lattice vectors 19.598372363 0.000000000 -0.134638719 0.051056886 -0.061691611 0.004693044 9.799186181 8.104829676 -0.067319360 0.000000000 0.123383222 0.000000000 -0.869523645 0.000000000 9.459781025 0.000726680 0.000000000 0.105777487 length of vectors 19.598834834 12.716793849 9.499659384 0.080216489 0.123383222 0.105779983 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.133E+03 -.710E-06 0.620E+02 0.132E+03 0.757E-11 -.624E+02 0.974E+00 0.000E+00 0.389E+00 0.326E-03 0.428E-06 0.232E-03 0.133E+03 0.710E-06 -.620E+02 -.132E+03 -.705E-11 0.624E+02 -.974E+00 0.000E+00 -.389E+00 -.326E-03 -.428E-06 -.232E-03 -.139E+03 -.140E-05 0.788E+02 0.139E+03 0.234E-10 -.786E+02 0.743E+00 0.000E+00 -.163E+00 -.109E-01 -.659E-06 -.391E-02 0.139E+03 0.140E-05 -.788E+02 -.139E+03 -.213E-10 0.786E+02 -.743E+00 0.000E+00 0.163E+00 0.109E-01 0.659E-06 0.391E-02 -.263E+02 -.766E+02 -.699E+02 0.257E+02 0.758E+02 0.703E+02 0.480E+00 0.666E+00 -.287E+00 0.393E-03 -.347E-02 -.168E-02 0.263E+02 -.766E+02 0.699E+02 -.257E+02 0.758E+02 -.703E+02 -.480E+00 0.666E+00 0.287E+00 -.393E-03 -.347E-02 0.168E-02 0.263E+02 0.766E+02 0.699E+02 -.257E+02 -.758E+02 -.703E+02 -.480E+00 -.666E+00 0.287E+00 -.393E-03 0.347E-02 0.168E-02 -.263E+02 0.766E+02 -.699E+02 0.257E+02 -.758E+02 0.703E+02 0.480E+00 -.666E+00 -.287E+00 0.393E-03 0.347E-02 -.168E-02 -.408E-12 -.403E-14 -.253E-11 0.259E-12 -.104E-12 -.177E-12 -.103E-24 0.000E+00 0.000E+00 0.103E-11 0.414E-12 -.816E-12 0.516E-13 0.815E-15 -.189E-13 0.352E-12 0.136E-12 -.504E-13 0.388E-24 0.000E+00 -.414E-24 0.826E-13 -.426E-12 -.151E-12 -.283E-13 -.481E-13 0.100E-13 -.566E-12 -.385E-12 -.200E-12 -.207E-24 0.000E+00 0.000E+00 0.502E-12 0.116E-11 -.929E-12 -.550E-12 -.345E-12 0.203E-11 -.173E-12 0.625E-12 0.536E-12 -.491E-24 0.000E+00 0.000E+00 -.609E-12 -.587E-12 -.347E-12 0.145E+01 0.185E+01 0.143E+01 -.153E+01 -.159E+01 -.165E+01 0.110E+00 -.228E+00 0.178E+00 0.115E-03 -.163E-02 -.259E-03 -.145E+01 0.185E+01 -.143E+01 0.153E+01 -.159E+01 0.165E+01 -.110E+00 -.228E+00 -.178E+00 -.115E-03 -.163E-02 0.259E-03 -.145E+01 -.185E+01 -.143E+01 0.153E+01 0.159E+01 0.165E+01 -.110E+00 0.228E+00 -.178E+00 -.115E-03 0.163E-02 0.259E-03 0.145E+01 -.185E+01 0.143E+01 -.153E+01 0.159E+01 -.165E+01 0.110E+00 0.228E+00 0.178E+00 0.115E-03 0.163E-02 -.259E-03 -.519E+02 -.269E+00 -.372E+01 0.506E+02 -.171E+01 0.343E+01 0.122E+01 0.198E+01 0.292E+00 -.129E-02 -.366E-02 -.137E-02 0.519E+02 -.269E+00 0.372E+01 -.506E+02 -.171E+01 -.343E+01 -.122E+01 0.198E+01 -.292E+00 0.129E-02 -.366E-02 0.137E-02 0.519E+02 0.269E+00 0.372E+01 -.506E+02 0.171E+01 -.343E+01 -.122E+01 -.198E+01 -.292E+00 0.129E-02 0.366E-02 0.137E-02 -.519E+02 0.269E+00 -.372E+01 0.506E+02 0.171E+01 0.343E+01 0.122E+01 -.198E+01 0.292E+00 -.129E-02 0.366E-02 -.137E-02 0.503E+02 -.559E+01 0.194E+01 -.527E+02 0.698E+01 -.137E+01 0.216E+01 -.142E+01 -.529E+00 0.621E-02 -.358E-02 -.818E-04 -.503E+02 -.559E+01 -.194E+01 0.527E+02 0.698E+01 0.137E+01 -.216E+01 -.142E+01 0.529E+00 -.622E-02 -.358E-02 0.821E-04 -.503E+02 0.559E+01 -.194E+01 0.527E+02 -.698E+01 0.137E+01 -.216E+01 0.142E+01 0.529E+00 -.621E-02 0.358E-02 0.818E-04 0.503E+02 0.559E+01 0.194E+01 -.527E+02 -.698E+01 -.137E+01 0.216E+01 0.142E+01 -.529E+00 0.622E-02 0.358E-02 -.821E-04 -.299E+01 -.149E-05 -.522E+02 0.269E+01 0.765E-12 0.524E+02 0.306E+00 0.000E+00 -.205E+00 -.483E-02 -.346E-06 -.269E-03 0.299E+01 0.149E-05 0.522E+02 -.269E+01 -.150E-12 -.524E+02 -.306E+00 0.000E+00 0.205E+00 0.483E-02 0.346E-06 0.269E-03 0.958E+01 -.132E-05 0.538E+02 -.962E+01 -.202E-11 -.543E+02 0.135E-01 0.000E+00 0.436E+00 -.436E-02 -.383E-07 -.172E-02 -.958E+01 0.132E-05 -.538E+02 0.962E+01 0.222E-11 0.543E+02 -.135E-01 0.000E+00 -.436E+00 0.436E-02 0.383E-07 0.172E-02 0.218E+02 -.803E+02 0.306E+02 -.220E+02 0.805E+02 -.311E+02 0.190E+00 -.147E+00 0.440E+00 0.172E-02 -.202E-02 0.119E-02 -.218E+02 -.803E+02 -.306E+02 0.220E+02 0.805E+02 0.311E+02 -.190E+00 -.147E+00 -.440E+00 -.172E-02 -.202E-02 -.119E-02 -.218E+02 0.803E+02 -.306E+02 0.220E+02 -.805E+02 0.311E+02 -.190E+00 0.147E+00 -.440E+00 -.172E-02 0.202E-02 -.119E-02 0.218E+02 0.803E+02 0.306E+02 -.220E+02 -.805E+02 -.311E+02 0.190E+00 0.147E+00 0.440E+00 0.172E-02 0.202E-02 0.119E-02 0.243E+02 -.205E+03 0.112E+03 -.350E+02 0.239E+03 -.135E+03 0.107E+02 -.341E+02 0.226E+02 -.626E-02 -.662E-03 0.181E-02 -.243E+02 -.205E+03 -.112E+03 0.350E+02 0.239E+03 0.135E+03 -.107E+02 -.341E+02 -.226E+02 0.626E-02 -.661E-03 -.181E-02 -.243E+02 0.205E+03 -.112E+03 0.350E+02 -.239E+03 0.135E+03 -.107E+02 0.341E+02 -.226E+02 0.626E-02 0.662E-03 -.181E-02 0.243E+02 0.205E+03 0.112E+03 -.350E+02 -.239E+03 -.135E+03 0.107E+02 0.341E+02 0.226E+02 -.626E-02 0.661E-03 0.181E-02 0.146E+02 0.215E+03 0.115E+03 -.232E+02 -.251E+03 -.138E+03 0.861E+01 0.360E+02 0.236E+02 -.243E-02 -.604E-02 0.174E-02 -.146E+02 0.215E+03 -.115E+03 0.232E+02 -.251E+03 0.138E+03 -.861E+01 0.360E+02 -.236E+02 0.243E-02 -.604E-02 -.174E-02 -.146E+02 -.215E+03 -.115E+03 0.232E+02 0.251E+03 0.138E+03 -.861E+01 -.360E+02 -.236E+02 0.243E-02 0.604E-02 -.174E-02 0.146E+02 -.215E+03 0.115E+03 -.232E+02 0.251E+03 -.138E+03 0.861E+01 -.360E+02 0.236E+02 -.243E-02 0.604E-02 0.174E-02 0.358E+02 0.255E+02 -.226E+03 -.489E+02 -.290E+02 0.266E+03 0.132E+02 0.356E+01 -.401E+02 -.252E-02 -.630E-02 -.362E-02 -.358E+02 0.255E+02 0.226E+03 0.489E+02 -.290E+02 -.266E+03 -.132E+02 0.356E+01 0.401E+02 0.252E-02 -.630E-02 0.362E-02 -.358E+02 -.255E+02 0.226E+03 0.489E+02 0.290E+02 -.266E+03 -.132E+02 -.356E+01 0.401E+02 0.252E-02 0.630E-02 0.362E-02 0.358E+02 -.255E+02 -.226E+03 -.489E+02 0.290E+02 0.266E+03 0.132E+02 -.356E+01 -.401E+02 -.252E-02 0.630E-02 -.362E-02 -.997E+01 -.203E+03 0.951E+02 0.139E+01 0.237E+03 -.111E+03 0.875E+01 -.347E+02 0.161E+02 -.130E-02 -.598E-02 -.381E-02 0.997E+01 -.203E+03 -.951E+02 -.139E+01 0.237E+03 0.111E+03 -.875E+01 -.347E+02 -.161E+02 0.130E-02 -.598E-02 0.381E-02 0.997E+01 0.203E+03 -.951E+02 -.139E+01 -.237E+03 0.111E+03 -.875E+01 0.347E+02 -.161E+02 0.130E-02 0.598E-02 0.381E-02 -.997E+01 0.203E+03 0.951E+02 0.139E+01 -.237E+03 -.111E+03 0.875E+01 0.347E+02 0.161E+02 -.130E-02 0.598E-02 -.381E-02 0.150E+02 0.198E+03 0.939E+02 -.244E+02 -.231E+03 -.109E+03 0.940E+01 0.331E+02 0.147E+02 -.139E-02 -.116E-02 -.667E-04 -.150E+02 0.198E+03 -.939E+02 0.244E+02 -.231E+03 0.109E+03 -.940E+01 0.331E+02 -.147E+02 0.139E-02 -.116E-02 0.668E-04 -.150E+02 -.198E+03 -.939E+02 0.244E+02 0.231E+03 0.109E+03 -.940E+01 -.331E+02 -.147E+02 0.139E-02 0.116E-02 0.667E-04 0.150E+02 -.198E+03 0.939E+02 -.244E+02 0.231E+03 -.109E+03 0.940E+01 -.331E+02 0.147E+02 -.139E-02 0.116E-02 -.668E-04 0.255E+02 -.317E+02 -.205E+03 -.372E+02 0.365E+02 0.244E+03 0.116E+02 -.475E+01 -.380E+02 -.110E-02 -.408E-02 -.151E-02 -.255E+02 -.317E+02 0.205E+03 0.372E+02 0.365E+02 -.244E+03 -.116E+02 -.475E+01 0.380E+02 0.110E-02 -.408E-02 0.151E-02 -.255E+02 0.317E+02 0.205E+03 0.372E+02 -.365E+02 -.244E+03 -.116E+02 0.475E+01 0.380E+02 0.110E-02 0.408E-02 0.151E-02 0.255E+02 0.317E+02 -.205E+03 -.372E+02 -.365E+02 0.244E+03 0.116E+02 0.475E+01 -.380E+02 -.110E-02 0.408E-02 -.151E-02 -.241E+03 -.515E+02 -.567E+01 0.282E+03 0.582E+02 0.956E+01 -.403E+02 -.663E+01 -.390E+01 -.382E-03 -.220E-02 -.156E-02 0.241E+03 -.515E+02 0.567E+01 -.282E+03 0.582E+02 -.956E+01 0.403E+02 -.663E+01 0.390E+01 0.381E-03 -.220E-02 0.156E-02 0.241E+03 0.515E+02 0.567E+01 -.282E+03 -.582E+02 -.956E+01 0.403E+02 0.663E+01 0.390E+01 0.382E-03 0.220E-02 0.156E-02 -.241E+03 0.515E+02 -.567E+01 0.282E+03 -.582E+02 0.956E+01 -.403E+02 0.663E+01 -.390E+01 -.381E-03 0.220E-02 -.156E-02 -.272E+03 0.163E+02 0.103E+02 0.319E+03 -.179E+02 -.103E+02 -.468E+02 0.164E+01 -.733E-01 -.101E-02 -.166E-02 -.108E-02 0.272E+03 0.163E+02 -.103E+02 -.319E+03 -.179E+02 0.103E+02 0.468E+02 0.164E+01 0.733E-01 0.101E-02 -.166E-02 0.108E-02 0.272E+03 -.163E+02 -.103E+02 -.319E+03 0.179E+02 0.103E+02 0.468E+02 -.164E+01 0.733E-01 0.101E-02 0.166E-02 0.108E-02 -.272E+03 -.163E+02 0.103E+02 0.319E+03 0.179E+02 -.103E+02 -.468E+02 -.164E+01 -.733E-01 -.101E-02 0.166E-02 -.108E-02 0.732E+01 -.312E-05 -.985E+02 -.315E+02 0.275E-11 0.702E+02 0.241E+02 0.000E+00 0.281E+02 0.732E-02 -.306E-06 -.958E-02 -.732E+01 0.312E-05 0.985E+02 0.315E+02 -.190E-11 -.702E+02 -.241E+02 0.000E+00 -.281E+02 -.732E-02 0.306E-06 0.958E-02 0.822E+01 -.588E-05 -.105E+03 -.135E+02 -.264E-11 0.713E+02 0.529E+01 -.271E-19 0.333E+02 0.713E-02 0.182E-06 -.751E-02 -.822E+01 0.588E-05 0.105E+03 0.135E+02 0.193E-11 -.713E+02 -.529E+01 0.271E-19 -.333E+02 -.713E-02 -.182E-06 0.751E-02 0.214E+02 0.584E+02 -.707E+01 -.254E+02 -.242E+02 -.176E+00 0.407E+01 -.343E+02 0.737E+01 -.556E-02 -.501E-03 -.368E-02 -.214E+02 0.584E+02 0.707E+01 0.254E+02 -.242E+02 0.176E+00 -.407E+01 -.343E+02 -.737E+01 0.556E-02 -.501E-03 0.368E-02 -.214E+02 -.584E+02 0.707E+01 0.254E+02 0.242E+02 0.176E+00 -.407E+01 0.343E+02 -.737E+01 0.556E-02 0.501E-03 0.368E-02 0.214E+02 -.584E+02 -.707E+01 -.254E+02 0.242E+02 -.176E+00 0.407E+01 0.343E+02 0.737E+01 -.556E-02 0.501E-03 -.368E-02 0.658E+01 -.966E+02 0.156E+03 -.357E+02 0.837E+02 -.182E+03 0.291E+02 0.129E+02 0.258E+02 0.628E-02 -.460E-02 0.626E-02 -.658E+01 -.966E+02 -.156E+03 0.357E+02 0.837E+02 0.182E+03 -.291E+02 0.129E+02 -.258E+02 -.628E-02 -.460E-02 -.626E-02 -.658E+01 0.966E+02 -.156E+03 0.357E+02 -.837E+02 0.182E+03 -.291E+02 -.129E+02 -.258E+02 -.628E-02 0.460E-02 -.626E-02 0.658E+01 0.966E+02 0.156E+03 -.357E+02 -.837E+02 -.182E+03 0.291E+02 -.129E+02 0.258E+02 0.628E-02 0.460E-02 0.626E-02 -.133E+02 0.614E+02 0.122E+03 -.625E+01 -.321E+02 -.139E+03 0.195E+02 -.293E+02 0.162E+02 0.643E-02 -.122E-02 -.268E-02 0.133E+02 0.614E+02 -.122E+03 0.625E+01 -.321E+02 0.139E+03 -.195E+02 -.293E+02 -.162E+02 -.643E-02 -.122E-02 0.268E-02 0.133E+02 -.614E+02 -.122E+03 0.625E+01 0.321E+02 0.139E+03 -.195E+02 0.293E+02 -.162E+02 -.643E-02 0.122E-02 0.268E-02 -.133E+02 -.614E+02 0.122E+03 -.625E+01 0.321E+02 -.139E+03 0.195E+02 0.293E+02 0.162E+02 0.643E-02 0.122E-02 -.268E-02 -.176E+02 0.304E+02 -.340E+02 0.365E+02 -.724E+01 0.480E+02 -.188E+02 -.231E+02 -.140E+02 -.257E-02 -.291E-02 -.137E-02 0.176E+02 0.304E+02 0.340E+02 -.365E+02 -.724E+01 -.480E+02 0.188E+02 -.231E+02 0.140E+02 0.257E-02 -.291E-02 0.137E-02 0.176E+02 -.304E+02 0.340E+02 -.365E+02 0.724E+01 -.480E+02 0.188E+02 0.231E+02 0.140E+02 0.257E-02 0.291E-02 0.137E-02 -.176E+02 -.304E+02 -.340E+02 0.365E+02 0.724E+01 0.480E+02 -.188E+02 0.231E+02 -.140E+02 -.257E-02 0.291E-02 -.137E-02 0.330E+02 -.234E-05 -.575E+02 -.614E+02 -.239E-11 0.354E+02 0.284E+02 0.000E+00 0.221E+02 0.581E-02 0.384E-06 0.158E-02 -.330E+02 0.234E-05 0.575E+02 0.614E+02 0.256E-11 -.354E+02 -.284E+02 0.000E+00 -.221E+02 -.581E-02 -.384E-06 -.158E-02 -.725E+02 -.511E-06 -.131E+02 0.803E+02 0.631E-12 0.123E+02 -.771E+01 0.000E+00 0.724E+00 -.118E-02 -.203E-07 -.487E-03 0.725E+02 0.511E-06 0.131E+02 -.803E+02 -.480E-12 -.123E+02 0.771E+01 0.000E+00 -.724E+00 0.118E-02 0.203E-07 0.487E-03 0.740E+01 -.634E-06 -.959E+02 -.859E+01 0.182E-12 0.104E+03 0.115E+01 -.339E-20 -.819E+01 -.286E-03 -.138E-07 0.222E-03 -.740E+01 0.634E-06 0.959E+02 0.859E+01 -.741E-13 -.104E+03 -.115E+01 0.339E-20 0.819E+01 0.286E-03 0.138E-07 -.222E-03 -.525E+02 -.562E-05 -.355E+02 0.593E+02 -.544E-12 0.381E+02 -.670E+01 0.000E+00 -.249E+01 0.676E-04 0.708E-07 -.584E-03 0.525E+02 0.562E-05 0.355E+02 -.593E+02 0.439E-12 -.381E+02 0.670E+01 0.000E+00 0.249E+01 -.676E-04 -.708E-07 0.584E-03 0.473E+02 -.474E-06 -.906E+02 -.521E+02 0.879E-12 0.976E+02 0.485E+01 0.000E+00 -.688E+01 -.724E-03 0.327E-07 0.412E-03 -.473E+02 0.474E-06 0.906E+02 0.521E+02 0.812E-13 -.976E+02 -.485E+01 0.000E+00 0.688E+01 0.724E-03 -.327E-07 -.412E-03 -.371E+02 0.318E+02 -.455E+02 0.414E+02 -.340E+02 0.502E+02 -.446E+01 0.228E+01 -.479E+01 -.136E-03 -.282E-03 -.117E-03 0.371E+02 0.318E+02 0.455E+02 -.414E+02 -.340E+02 -.502E+02 0.446E+01 0.228E+01 0.479E+01 0.136E-03 -.282E-03 0.117E-03 0.371E+02 -.318E+02 0.455E+02 -.414E+02 0.340E+02 -.502E+02 0.446E+01 -.228E+01 0.479E+01 0.136E-03 0.282E-03 0.117E-03 -.371E+02 -.318E+02 -.455E+02 0.414E+02 0.340E+02 0.502E+02 -.446E+01 -.228E+01 -.479E+01 -.136E-03 0.282E-03 -.117E-03 0.436E+02 0.664E+02 0.208E+02 -.480E+02 -.725E+02 -.230E+02 0.451E+01 0.605E+01 0.220E+01 -.830E-03 -.428E-03 -.222E-03 -.436E+02 0.664E+02 -.208E+02 0.480E+02 -.725E+02 0.230E+02 -.451E+01 0.605E+01 -.220E+01 0.830E-03 -.428E-03 0.222E-03 -.436E+02 -.664E+02 -.208E+02 0.480E+02 0.725E+02 0.230E+02 -.451E+01 -.605E+01 -.220E+01 0.830E-03 0.428E-03 0.222E-03 0.436E+02 -.664E+02 0.208E+02 -.480E+02 0.725E+02 -.230E+02 0.451E+01 -.605E+01 0.220E+01 -.830E-03 0.428E-03 -.222E-03 -.687E+02 -.214E+02 0.330E+02 0.762E+02 0.216E+02 -.350E+02 -.744E+01 -.175E+00 0.199E+01 -.427E-03 -.870E-03 0.452E-03 0.687E+02 -.214E+02 -.330E+02 -.762E+02 0.216E+02 0.350E+02 0.744E+01 -.175E+00 -.199E+01 0.426E-03 -.870E-03 -.452E-03 0.687E+02 0.214E+02 -.330E+02 -.762E+02 -.216E+02 0.350E+02 0.744E+01 0.175E+00 -.199E+01 0.427E-03 0.870E-03 -.452E-03 -.687E+02 0.214E+02 0.330E+02 0.762E+02 -.216E+02 -.350E+02 -.744E+01 0.175E+00 0.199E+01 -.426E-03 0.870E-03 0.452E-03 -.134E+01 -.482E+02 -.279E+02 0.614E+00 0.526E+02 0.348E+02 0.816E+00 -.430E+01 -.687E+01 0.685E-03 -.142E-02 -.314E-03 0.134E+01 -.482E+02 0.279E+02 -.614E+00 0.526E+02 -.348E+02 -.816E+00 -.430E+01 0.687E+01 -.685E-03 -.142E-02 0.314E-03 0.134E+01 0.482E+02 0.279E+02 -.614E+00 -.526E+02 -.348E+02 -.816E+00 0.430E+01 0.687E+01 -.685E-03 0.142E-02 0.314E-03 -.134E+01 0.482E+02 -.279E+02 0.614E+00 -.526E+02 0.348E+02 0.816E+00 0.430E+01 -.687E+01 0.685E-03 0.142E-02 -.314E-03 -.658E+02 0.403E+02 0.403E+02 0.728E+02 -.435E+02 -.434E+02 -.691E+01 0.317E+01 0.308E+01 -.655E-03 -.147E-03 0.110E-03 0.658E+02 0.403E+02 -.403E+02 -.728E+02 -.435E+02 0.434E+02 0.691E+01 0.317E+01 -.308E+01 0.655E-03 -.147E-03 -.110E-03 0.658E+02 -.403E+02 -.403E+02 -.728E+02 0.435E+02 0.434E+02 0.691E+01 -.317E+01 -.308E+01 0.655E-03 0.147E-03 -.110E-03 -.658E+02 -.403E+02 0.403E+02 0.728E+02 0.435E+02 -.434E+02 -.691E+01 -.317E+01 0.308E+01 -.655E-03 0.147E-03 0.110E-03 0.140E+02 0.522E+02 -.267E+02 -.167E+02 -.574E+02 0.325E+02 0.267E+01 0.510E+01 -.586E+01 0.218E-03 -.141E-03 0.237E-03 -.140E+02 0.522E+02 0.267E+02 0.167E+02 -.574E+02 -.325E+02 -.267E+01 0.510E+01 0.586E+01 -.218E-03 -.141E-03 -.237E-03 -.140E+02 -.522E+02 0.267E+02 0.167E+02 0.574E+02 -.325E+02 -.267E+01 -.510E+01 0.586E+01 -.218E-03 0.141E-03 -.237E-03 0.140E+02 -.522E+02 -.267E+02 -.167E+02 0.574E+02 0.325E+02 0.267E+01 -.510E+01 -.586E+01 0.218E-03 0.141E-03 0.237E-03 -.689E+01 0.801E+02 -.256E+01 0.802E+01 -.880E+02 0.186E+01 -.114E+01 0.775E+01 0.679E+00 -.608E-03 0.204E-03 0.787E-04 0.689E+01 0.801E+02 0.256E+01 -.802E+01 -.880E+02 -.186E+01 0.114E+01 0.775E+01 -.679E+00 0.608E-03 0.204E-03 -.787E-04 0.689E+01 -.801E+02 0.256E+01 -.802E+01 0.880E+02 -.186E+01 0.114E+01 -.775E+01 -.679E+00 0.608E-03 -.204E-03 -.787E-04 -.689E+01 -.801E+02 -.256E+01 0.802E+01 0.880E+02 0.186E+01 -.114E+01 -.775E+01 0.679E+00 -.608E-03 -.204E-03 0.787E-04 0.429E+02 -.878E+01 0.194E+02 -.495E+02 0.103E+02 -.233E+02 0.656E+01 -.155E+01 0.388E+01 -.619E-03 -.388E-03 -.204E-03 -.429E+02 -.878E+01 -.194E+02 0.495E+02 0.103E+02 0.233E+02 -.656E+01 -.155E+01 -.388E+01 0.619E-03 -.388E-03 0.204E-03 -.429E+02 0.878E+01 -.194E+02 0.495E+02 -.103E+02 0.233E+02 -.656E+01 0.155E+01 -.388E+01 0.619E-03 0.388E-03 0.204E-03 0.429E+02 0.878E+01 0.194E+02 -.495E+02 -.103E+02 -.233E+02 0.656E+01 0.155E+01 0.388E+01 -.619E-03 0.388E-03 -.204E-03 -.582E+02 -.343E-05 0.161E+02 0.653E+02 -.325E-12 -.187E+02 -.703E+01 0.000E+00 0.257E+01 0.762E-03 0.101E-06 -.203E-03 0.582E+02 0.343E-05 -.161E+02 -.653E+02 0.355E-12 0.187E+02 0.703E+01 0.000E+00 -.257E+01 -.762E-03 -.101E-06 0.203E-03 0.112E+02 0.683E-06 -.808E+02 -.115E+02 -.521E-12 0.891E+02 0.216E+00 0.000E+00 -.816E+01 0.405E-03 0.976E-07 0.389E-03 -.112E+02 -.683E-06 0.808E+02 0.115E+02 0.741E-12 -.891E+02 -.216E+00 0.000E+00 0.816E+01 -.405E-03 -.976E-07 -.389E-03 ----------------------------------------------------------------------------------------------- -.286E-11 -.535E-10 -.492E-10 0.338E-12 -.243E-12 0.142E-12 -.530E-14 0.444E-14 0.355E-14 0.603E-11 -.330E-11 -.215E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27002 0.00000 3.91403 -0.021361 -0.000000 -0.017294 5.45883 0.00000 5.41111 0.021361 0.000000 0.017294 2.94074 0.00000 8.74408 -0.010896 0.000000 -0.026602 15.78811 0.00000 0.58106 0.010896 0.000000 0.026602 22.68403 5.02038 7.83267 -0.016207 -0.017273 -0.008650 15.64319 5.02038 1.35784 0.016207 -0.017273 0.008650 5.84401 3.08445 1.42515 0.016207 0.017273 0.008650 12.88484 3.08445 7.89999 -0.016207 0.017273 -0.008650 9.36442 0.00000 4.66257 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.46483 4.05241 4.69623 -0.000000 0.000000 0.000000 14.26402 4.05241 4.62891 -0.000000 0.000000 -0.000000 19.38374 4.03386 2.23162 0.028138 0.002204 -0.053674 18.94348 4.03386 6.95889 -0.028138 0.002204 0.053674 9.14430 4.07097 7.02621 -0.028138 -0.002204 0.053674 9.58455 4.07097 2.29894 0.028138 -0.002204 -0.053674 21.06004 5.36493 4.75150 -0.153364 0.004307 -0.006935 17.26718 5.36493 4.43900 0.153364 0.004307 0.006935 7.46799 2.73990 4.50632 0.153364 -0.004307 0.006935 11.26085 2.73990 4.81882 -0.153364 -0.004307 -0.006935 16.79220 2.73789 9.19208 -0.166728 -0.045997 0.039976 21.53502 2.73789 -0.00158 0.166728 -0.045997 -0.039976 11.73584 5.36694 0.06574 0.166728 0.045997 -0.039976 6.99301 5.36694 9.25940 -0.166728 0.045997 0.039976 3.88676 0.00000 2.51064 -0.006828 0.000000 0.020739 14.84209 0.00000 6.81450 0.006828 0.000000 -0.020739 2.12509 0.00000 5.66050 -0.019302 0.000000 -0.039855 16.60376 0.00000 3.66464 0.019302 0.000000 0.039855 23.04104 6.31794 1.15948 -0.036105 -0.005406 0.029405 15.28618 6.31794 8.03103 0.036105 -0.005406 -0.029405 5.48699 1.78689 8.09835 0.036105 0.005406 -0.029405 13.24185 1.78689 1.22680 -0.036105 0.005406 0.029405 20.19246 3.79792 8.54228 -0.044334 0.040409 0.050395 18.13476 3.79792 0.64822 0.044334 0.040409 -0.050395 8.33557 4.30691 0.71554 0.044334 -0.040409 -0.050395 10.39328 4.30691 8.60960 -0.044334 -0.040409 0.050395 20.65692 4.28642 3.83582 0.004280 -0.000682 -0.048069 17.67030 4.28642 5.35468 -0.004280 -0.000682 0.048069 7.87112 3.81841 5.42200 -0.004280 0.000682 0.048069 10.85773 3.81841 3.90314 0.004280 0.000682 -0.048069 20.49032 5.12365 6.09734 0.083577 0.055144 0.003090 17.83690 5.12365 3.09316 -0.083577 0.055144 -0.003090 8.03771 2.98118 3.16048 -0.083577 -0.055144 -0.003090 10.69113 2.98118 6.16466 0.083577 -0.055144 0.003090 20.59889 6.69292 4.23247 0.128224 -0.035727 -0.059529 17.72833 6.69292 4.95803 -0.128224 -0.035727 0.059529 7.92914 1.41191 5.02535 -0.128224 0.035727 0.059529 10.79971 1.41191 4.29979 0.128224 0.035727 -0.059529 20.13974 1.40671 9.00349 -0.068273 -0.165145 -0.079783 18.18748 1.40671 0.18701 0.068273 -0.165145 0.079783 8.38830 6.69812 0.25433 0.068273 0.165145 0.079783 10.34055 6.69812 9.07081 -0.068273 0.165145 -0.079783 21.02784 3.01129 1.37778 -0.134109 0.055492 0.101816 17.29939 3.01129 7.81273 0.134109 0.055492 -0.101816 7.50020 5.09354 7.88005 0.134109 -0.055492 -0.101816 11.22865 5.09354 1.44510 -0.134109 -0.055492 0.101816 22.54910 5.43858 4.85063 -0.093607 0.070881 -0.012430 15.77812 5.43858 4.33987 0.093607 0.070881 0.012430 5.97894 2.66625 4.40719 0.093607 -0.070881 0.012430 12.74991 2.66625 4.91795 -0.093607 -0.070881 -0.012430 3.40937 2.68363 0.13096 -0.126670 0.012037 -0.014026 15.31948 2.68363 9.19418 0.126670 0.012037 0.014026 25.11867 5.42120 9.12686 0.126670 -0.012037 0.014026 13.20855 5.42120 0.06364 -0.126670 -0.012037 -0.014026 0.77720 0.00000 2.20173 -0.073525 0.000000 -0.142855 17.95165 0.00000 7.12342 0.073525 0.000000 0.142855 9.78717 0.00000 6.68165 -0.003186 0.000000 -0.076616 8.94168 0.00000 2.64350 0.003186 0.000000 0.076616 3.54075 2.84005 6.12285 0.081045 -0.156690 0.080043 15.18810 2.84005 3.20229 -0.081045 -0.156690 -0.080043 24.98728 5.26478 3.13497 -0.081045 0.156690 -0.080043 13.33994 5.26478 6.05553 0.081045 0.156690 0.080043 20.02151 5.86015 1.48305 -0.023252 -0.078130 -0.022488 18.30572 5.86015 7.70745 0.023252 -0.078130 0.022488 8.50653 2.24468 7.77477 0.023252 0.078130 0.022488 10.22232 2.24468 1.55037 -0.023252 0.078130 -0.022488 19.43282 2.17944 6.20587 -0.051371 0.051337 -0.040316 18.89440 2.17944 2.98464 0.051371 0.051337 0.040316 9.09521 5.92539 3.05196 0.051371 -0.051337 0.040316 9.63364 5.92539 6.27319 -0.051371 -0.051337 -0.040316 3.55148 2.98974 3.21124 -0.000380 0.119817 -0.007096 15.17737 2.98974 6.11390 0.000380 0.119817 0.007096 24.97656 5.11509 6.04658 0.000380 -0.119817 0.007096 13.35066 5.11509 3.14392 -0.000380 -0.119817 -0.007096 12.06574 0.00000 7.89544 -0.036400 0.000000 -0.025479 6.66311 0.00000 1.42971 0.036400 0.000000 0.025479 1.76520 0.00000 2.12369 0.049785 0.000000 -0.075828 16.96365 0.00000 7.20145 -0.049785 -0.000000 0.075828 0.64643 0.00000 3.17175 -0.032982 0.000000 0.021313 18.08242 0.00000 6.15339 0.032982 0.000000 -0.021313 10.72235 0.00000 7.04831 0.047106 0.000000 0.062471 8.00649 0.00000 2.27684 -0.047106 -0.000000 -0.062471 9.22980 0.00000 7.47855 0.010020 0.000000 0.033071 9.49905 0.00000 1.84660 -0.010020 0.000000 -0.033071 4.18446 2.48289 6.81512 -0.084286 0.052213 -0.066778 14.54439 2.48289 2.51003 0.084286 0.052213 0.066778 24.34357 5.62194 2.44271 0.084286 -0.052213 0.066778 13.98365 5.62194 6.74780 -0.084286 -0.052213 -0.066778 2.98701 2.06781 5.85581 0.065997 0.045586 -0.005855 15.74184 2.06781 3.46933 -0.065997 0.045586 0.005855 25.54103 6.03702 3.40201 -0.065997 -0.045586 0.005855 12.78619 6.03702 5.78849 0.065997 -0.045586 -0.005855 20.98534 5.89122 1.25325 0.041286 -0.001674 -0.012675 17.34188 5.89122 7.93726 -0.041286 -0.001674 0.012675 7.54270 2.21361 8.00458 -0.041286 0.001674 0.012675 11.18615 2.21361 1.32057 0.041286 0.001674 -0.012675 19.94827 6.38032 2.31170 0.099901 0.010931 0.061502 18.37895 6.38032 6.87880 -0.099901 0.010931 -0.061502 8.57976 1.72451 6.94612 -0.099901 -0.010931 -0.061502 10.14908 1.72451 2.37902 0.099901 -0.010931 0.061502 20.26118 1.79347 5.85836 0.078305 0.005193 -0.073559 18.06604 1.79347 3.33215 -0.078305 0.005193 0.073559 8.26685 6.31136 3.39947 -0.078305 -0.005193 0.073559 10.46200 6.31136 5.92568 0.078305 -0.005193 -0.073559 19.13545 1.55840 6.90215 -0.038605 -0.024322 0.005413 19.19177 1.55840 2.28836 0.038605 -0.024322 -0.005413 9.39258 6.54643 2.35568 0.038605 0.024322 -0.005413 9.33627 6.54643 6.96947 -0.038605 0.024322 0.005413 3.68573 2.01827 3.11947 0.012731 -0.089728 -0.005627 15.04312 2.01827 6.20567 -0.012731 -0.089728 0.005627 24.84230 6.08656 6.13835 -0.012731 0.089728 0.005627 13.48492 6.08656 3.05215 0.012731 0.089728 -0.005627 22.31326 3.17140 2.57676 -0.005536 0.031355 -0.001235 16.01396 3.17140 6.61374 0.005536 0.031355 0.001235 6.21477 4.93343 6.68106 0.005536 -0.031355 0.001235 12.51408 4.93343 2.64408 -0.005536 -0.031355 -0.001235 13.00643 0.00000 7.58102 0.059768 0.000000 -0.011732 5.72242 0.00000 1.74413 -0.059768 -0.000000 0.011732 12.06580 0.00000 8.87550 -0.035310 -0.000000 0.066822 6.66305 0.00000 0.44964 0.035310 0.000000 -0.066822 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4390261831 eV energy without entropy= -688.4390261831 energy(sigma->0) = -688.43902618 d Force = 0.1267981E-01[ 0.396E-02, 0.214E-01] d Energy = 0.1216087E-01 0.519E-03 d Force =-0.6190533E+01[-0.617E+01,-0.621E+01] d Ewald =-0.2396717E+01-0.379E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5264620E-02 (-0.9757367E+00) number of electron 559.9999964 magnetization augmentation part 35.1483760 magnetization free energy = -0.676037757049E+03 energy without entropy= -0.676037757049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1727504E-01 (-0.2123851E-01) number of electron 559.9999964 magnetization augmentation part 35.1575486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9996 0.9996 free energy = -0.676055032088E+03 energy without entropy= -0.676055032088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1630432E-02 (-0.4399302E-03) number of electron 559.9999964 magnetization augmentation part 35.1607092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5255 1.0381 2.0129 free energy = -0.676053401656E+03 energy without entropy= -0.676053401656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1936230E-03 (-0.3145617E-03) number of electron 559.9999964 magnetization augmentation part 35.1602080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 2.2785 1.0321 1.0321 free energy = -0.676053208033E+03 energy without entropy= -0.676053208033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.6095361E-05 (-0.5036939E-04) number of electron 559.9999964 magnetization augmentation part 35.1594373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3852 2.4520 1.1472 1.1472 0.7942 free energy = -0.676053214129E+03 energy without entropy= -0.676053214129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.6653878E-05 (-0.9313814E-05) number of electron 559.9999964 magnetization augmentation part 35.1594373 magnetization free energy = -0.676053220782E+03 energy without entropy= -0.676053220782E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3376 2 -35.3376 3 -35.0347 4 -35.0347 5 -34.8671 6 -34.8671 7 -34.8671 8 -34.8671 9 -38.9792 10 -39.6329 11 -38.8632 12 -38.8632 13 -38.8023 14 -38.8023 15 -38.8023 16 -38.8023 17 -94.9413 18 -94.9413 19 -94.9413 20 -94.9413 21 -94.7641 22 -94.7641 23 -94.7641 24 -94.7641 25 -93.8921 26 -93.8921 27 -93.5387 28 -93.5387 29 -93.1899 30 -93.1899 31 -93.1899 32 -93.1899 33 -74.3155 34 -74.3155 35 -74.3155 36 -74.3155 37 -74.3978 38 -74.3978 39 -74.3978 40 -74.3978 41 -74.4515 42 -74.4515 43 -74.4515 44 -74.4515 45 -74.5913 46 -74.5913 47 -74.5913 48 -74.5913 49 -74.4754 50 -74.4754 51 -74.4754 52 -74.4754 53 -74.4325 54 -74.4325 55 -74.4325 56 -74.4325 57 -74.5551 58 -74.5551 59 -74.5551 60 -74.5551 61 -74.0981 62 -74.0981 63 -74.0981 64 -74.0981 65 -75.6048 66 -75.6048 67 -75.0587 68 -75.0587 69 -75.0878 70 -75.0878 71 -75.0878 72 -75.0878 73 -74.6893 74 -74.6893 75 -74.6893 76 -74.6893 77 -75.0581 78 -75.0581 79 -75.0581 80 -75.0581 81 -74.9151 82 -74.9151 83 -74.9151 84 -74.9151 85 -75.0467 86 -75.0467 87 -38.8421 88 -38.8421 89 -39.3371 90 -39.3371 91 -38.0273 92 -38.0273 93 -39.1712 94 -39.1712 95 -38.1451 96 -38.1452 97 -38.1451 98 -38.1452 99 -38.7241 100 -38.7241 101 -38.7241 102 -38.7241 103 -38.0232 104 -38.0232 105 -38.0232 106 -38.0232 107 -38.4848 108 -38.4848 109 -38.4848 110 -38.4848 111 -38.7102 112 -38.7103 113 -38.7102 114 -38.7103 115 -38.7419 116 -38.7418 117 -38.7419 118 -38.7418 119 -38.4976 120 -38.4976 121 -38.4976 122 -38.4976 123 -38.1242 124 -38.1242 125 -38.1242 126 -38.1242 127 -38.5218 128 -38.5218 129 -38.6904 130 -38.6904 E-fermi : -0.1898 XC(G=0): -8.6201 alpha+bet : -7.8483 Fermi energy: -0.1898228157 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0597 2.00000 2 -28.0597 2.00000 3 -27.7734 2.00000 4 -27.7734 2.00000 5 -27.6031 2.00000 6 -27.6031 2.00000 7 -27.5963 2.00000 8 -27.5962 2.00000 9 -23.4146 2.00000 10 -23.4049 2.00000 11 -23.3476 2.00000 12 -23.3447 2.00000 13 -23.1855 2.00000 14 -23.1783 2.00000 15 -23.1270 2.00000 16 -23.1210 2.00000 17 -20.3269 2.00000 18 -20.3161 2.00000 19 -20.0410 2.00000 20 -20.0227 2.00000 21 -19.8025 2.00000 22 -19.7951 2.00000 23 -19.7920 2.00000 24 -19.7828 2.00000 25 -19.7153 2.00000 26 -19.7142 2.00000 27 -19.6929 2.00000 28 -19.6888 2.00000 29 -19.6116 2.00000 30 -19.6087 2.00000 31 -19.5915 2.00000 32 -19.5897 2.00000 33 -19.5562 2.00000 34 -19.5524 2.00000 35 -19.4908 2.00000 36 -19.4706 2.00000 37 -19.3356 2.00000 38 -19.3313 2.00000 39 -19.2302 2.00000 40 -19.2091 2.00000 41 -19.1659 2.00000 42 -19.1645 2.00000 43 -19.1308 2.00000 44 -19.1226 2.00000 45 -19.1179 2.00000 46 -19.1088 2.00000 47 -19.0969 2.00000 48 -19.0910 2.00000 49 -19.0651 2.00000 50 -19.0482 2.00000 51 -19.0189 2.00000 52 -18.9917 2.00000 53 -18.9765 2.00000 54 -18.9656 2.00000 55 -18.9381 2.00000 56 -18.9147 2.00000 57 -18.9134 2.00000 58 -18.9119 2.00000 59 -18.8914 2.00000 60 -18.8653 2.00000 61 -18.8323 2.00000 62 -18.8071 2.00000 63 -13.5685 2.00000 64 -13.5672 2.00000 65 -13.0855 2.00000 66 -13.0853 2.00000 67 -12.9468 2.00000 68 -12.9444 2.00000 69 -12.8128 2.00000 70 -12.8113 2.00000 71 -11.5791 2.00000 72 -11.5790 2.00000 73 -11.5580 2.00000 74 -11.5560 2.00000 75 -11.5340 2.00000 76 -11.5340 2.00000 77 -11.3150 2.00000 78 -11.3139 2.00000 79 -11.2771 2.00000 80 -11.2731 2.00000 81 -11.2660 2.00000 82 -11.2646 2.00000 83 -11.1966 2.00000 84 -11.1896 2.00000 85 -11.1539 2.00000 86 -11.1482 2.00000 87 -11.1187 2.00000 88 -11.1167 2.00000 89 -11.1017 2.00000 90 -11.1012 2.00000 91 -11.0998 2.00000 92 -11.0972 2.00000 93 -11.0841 2.00000 94 -11.0836 2.00000 95 -9.4921 2.00000 96 -9.3091 2.00000 97 -9.2545 2.00000 98 -9.1738 2.00000 99 -9.0712 2.00000 100 -8.8772 2.00000 101 -8.8552 2.00000 102 -8.7255 2.00000 103 -8.1421 2.00000 104 -8.1153 2.00000 105 -7.9530 2.00000 106 -7.9253 2.00000 107 -7.7898 2.00000 108 -7.7269 2.00000 109 -7.7168 2.00000 110 -7.7004 2.00000 111 -7.6105 2.00000 112 -7.5756 2.00000 113 -7.5311 2.00000 114 -7.5178 2.00000 115 -7.5095 2.00000 116 -7.4872 2.00000 117 -7.4621 2.00000 118 -7.4281 2.00000 119 -7.3700 2.00000 120 -7.3688 2.00000 121 -7.3080 2.00000 122 -7.2883 2.00000 123 -7.2158 2.00000 124 -7.0790 2.00000 125 -7.0219 2.00000 126 -7.0101 2.00000 127 -6.9902 2.00000 128 -6.9376 2.00000 129 -6.8294 2.00000 130 -6.7560 2.00000 131 -6.6389 2.00000 132 -6.6218 2.00000 133 -6.6124 2.00000 134 -6.5921 2.00000 135 -6.5693 2.00000 136 -6.5042 2.00000 137 -6.4492 2.00000 138 -6.3793 2.00000 139 -6.3412 2.00000 140 -6.2641 2.00000 141 -6.2503 2.00000 142 -6.2144 2.00000 143 -6.1375 2.00000 144 -6.1269 2.00000 145 -6.0082 2.00000 146 -5.9899 2.00000 147 -5.8219 2.00000 148 -5.7793 2.00000 149 -5.4755 2.00000 150 -5.4602 2.00000 151 -5.3377 2.00000 152 -5.3031 2.00000 153 -5.2975 2.00000 154 -5.2512 2.00000 155 -4.9481 2.00000 156 -4.8815 2.00000 157 -4.8538 2.00000 158 -4.6911 2.00000 159 -4.6575 2.00000 160 -4.6422 2.00000 161 -4.6128 2.00000 162 -4.4539 2.00000 163 -4.4335 2.00000 164 -4.3844 2.00000 165 -4.2389 2.00000 166 -4.2376 2.00000 167 -4.0800 2.00000 168 -4.0433 2.00000 169 -3.8549 2.00000 170 -3.7066 2.00000 171 -3.6529 2.00000 172 -3.6502 2.00000 173 -3.5467 2.00000 174 -3.5197 2.00000 175 -3.5089 2.00000 176 -3.5019 2.00000 177 -3.4763 2.00000 178 -3.4438 2.00000 179 -3.4181 2.00000 180 -3.4177 2.00000 181 -3.3867 2.00000 182 -3.3250 2.00000 183 -3.2859 2.00000 184 -3.2859 2.00000 185 -3.2738 2.00000 186 -3.2436 2.00000 187 -3.1955 2.00000 188 -3.1349 2.00000 189 -3.1329 2.00000 190 -3.0923 2.00000 191 -3.0415 2.00000 192 -3.0201 2.00000 193 -3.0124 2.00000 194 -2.9944 2.00000 195 -2.9641 2.00000 196 -2.9069 2.00000 197 -2.8796 2.00000 198 -2.8617 2.00000 199 -2.8282 2.00000 200 -2.7876 2.00000 201 -2.7863 2.00000 202 -2.6984 2.00000 203 -2.6294 2.00000 204 -2.6217 2.00000 205 -2.6083 2.00000 206 -2.5732 2.00000 207 -2.5687 2.00000 208 -2.5117 2.00000 209 -2.4773 2.00000 210 -2.4265 2.00000 211 -2.3829 2.00000 212 -2.3352 2.00000 213 -2.3092 2.00000 214 -2.2898 2.00000 215 -2.2396 2.00000 216 -2.2288 2.00000 217 -2.1740 2.00000 218 -2.1532 2.00000 219 -2.0384 2.00000 220 -2.0170 2.00000 221 -2.0018 2.00000 222 -1.9473 2.00000 223 -1.8698 2.00000 224 -1.8272 2.00000 225 -1.8054 2.00000 226 -1.7832 2.00000 227 -1.7808 2.00000 228 -1.7332 2.00000 229 -1.6892 2.00000 230 -1.6884 2.00000 231 -1.6535 2.00000 232 -1.6290 2.00000 233 -1.6021 2.00000 234 -1.5999 2.00000 235 -1.5594 2.00000 236 -1.5281 2.00000 237 -1.4707 2.00000 238 -1.4109 2.00000 239 -1.3987 2.00000 240 -1.3798 2.00000 241 -1.3506 2.00000 242 -1.3443 2.00000 243 -1.2614 2.00000 244 -1.2588 2.00000 245 -1.2158 2.00000 246 -1.1584 2.00000 247 -1.1565 2.00000 248 -1.1394 2.00000 249 -1.1015 2.00000 250 -1.0921 2.00000 251 -1.0572 2.00000 252 -1.0253 2.00000 253 -1.0248 2.00000 254 -1.0120 2.00000 255 -0.9831 2.00000 256 -0.9671 2.00000 257 -0.9611 2.00000 258 -0.9501 2.00000 259 -0.9490 2.00000 260 -0.9127 2.00000 261 -0.9096 2.00000 262 -0.9074 2.00000 263 -0.8957 2.00000 264 -0.8586 2.00000 265 -0.8451 2.00000 266 -0.8424 2.00000 267 -0.8159 2.00000 268 -0.8085 2.00000 269 -0.7815 2.00000 270 -0.7704 2.00000 271 -0.7517 2.00000 272 -0.7434 2.00000 273 -0.7078 2.00000 274 -0.7022 2.00000 275 -0.6256 2.00000 276 -0.6111 2.00000 277 -0.6058 2.00000 278 -0.5950 2.00000 279 -0.4605 2.00000 280 -0.4416 2.00000 281 4.5549 0.00000 282 5.5994 0.00000 283 5.8211 0.00000 284 6.2329 0.00000 285 6.3928 0.00000 286 6.5113 0.00000 287 6.5166 0.00000 288 6.6580 0.00000 289 6.6803 0.00000 290 6.7377 0.00000 291 6.9988 0.00000 292 7.0209 0.00000 293 7.0530 0.00000 294 7.1480 0.00000 295 7.2318 0.00000 296 7.2761 0.00000 297 7.3648 0.00000 298 7.4092 0.00000 299 7.4660 0.00000 300 7.5474 0.00000 301 7.6687 0.00000 302 7.6724 0.00000 303 7.7223 0.00000 304 7.7257 0.00000 305 7.7571 0.00000 306 7.8231 0.00000 307 7.8410 0.00000 308 7.8622 0.00000 309 7.9189 0.00000 310 7.9501 0.00000 311 7.9905 0.00000 312 7.9964 0.00000 313 8.0391 0.00000 314 8.0807 0.00000 315 8.1438 0.00000 316 8.1443 0.00000 317 8.1724 0.00000 318 8.1831 0.00000 319 8.2032 0.00000 320 8.2366 0.00000 321 8.2369 0.00000 322 8.2429 0.00000 323 8.3275 0.00000 324 8.3416 0.00000 325 8.4101 0.00000 326 8.4376 0.00000 327 8.4796 0.00000 328 8.4960 0.00000 329 8.5108 0.00000 330 8.6098 0.00000 331 8.6606 0.00000 332 8.6833 0.00000 333 8.6849 0.00000 334 8.7074 0.00000 335 8.7577 0.00000 336 8.7804 0.00000 337 8.7855 0.00000 338 8.7874 0.00000 339 8.7960 0.00000 340 8.8217 0.00000 341 8.8917 0.00000 342 8.9104 0.00000 343 8.9104 0.00000 344 9.0091 0.00000 345 9.0299 0.00000 346 9.0440 0.00000 347 9.0488 0.00000 348 9.0563 0.00000 349 9.0702 0.00000 350 9.1089 0.00000 351 9.1568 0.00000 352 9.2521 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0597 2.00000 2 -28.0597 2.00000 3 -27.7734 2.00000 4 -27.7734 2.00000 5 -27.6031 2.00000 6 -27.6031 2.00000 7 -27.5963 2.00000 8 -27.5963 2.00000 9 -23.4137 2.00000 10 -23.4058 2.00000 11 -23.3484 2.00000 12 -23.3438 2.00000 13 -23.1860 2.00000 14 -23.1778 2.00000 15 -23.1263 2.00000 16 -23.1217 2.00000 17 -20.3269 2.00000 18 -20.3160 2.00000 19 -20.0410 2.00000 20 -20.0227 2.00000 21 -19.8051 2.00000 22 -19.7935 2.00000 23 -19.7887 2.00000 24 -19.7843 2.00000 25 -19.7193 2.00000 26 -19.7108 2.00000 27 -19.6905 2.00000 28 -19.6901 2.00000 29 -19.6125 2.00000 30 -19.6118 2.00000 31 -19.5936 2.00000 32 -19.5896 2.00000 33 -19.5530 2.00000 34 -19.5506 2.00000 35 -19.4900 2.00000 36 -19.4714 2.00000 37 -19.3371 2.00000 38 -19.3289 2.00000 39 -19.2284 2.00000 40 -19.2149 2.00000 41 -19.1708 2.00000 42 -19.1588 2.00000 43 -19.1300 2.00000 44 -19.1202 2.00000 45 -19.1190 2.00000 46 -19.1119 2.00000 47 -19.1002 2.00000 48 -19.0861 2.00000 49 -19.0595 2.00000 50 -19.0475 2.00000 51 -19.0235 2.00000 52 -18.9922 2.00000 53 -18.9772 2.00000 54 -18.9655 2.00000 55 -18.9377 2.00000 56 -18.9147 2.00000 57 -18.9129 2.00000 58 -18.9121 2.00000 59 -18.8904 2.00000 60 -18.8658 2.00000 61 -18.8329 2.00000 62 -18.8069 2.00000 63 -13.5679 2.00000 64 -13.5677 2.00000 65 -13.0858 2.00000 66 -13.0850 2.00000 67 -12.9460 2.00000 68 -12.9452 2.00000 69 -12.8123 2.00000 70 -12.8116 2.00000 71 -11.5794 2.00000 72 -11.5789 2.00000 73 -11.5574 2.00000 74 -11.5565 2.00000 75 -11.5341 2.00000 76 -11.5340 2.00000 77 -11.3145 2.00000 78 -11.3144 2.00000 79 -11.2762 2.00000 80 -11.2753 2.00000 81 -11.2654 2.00000 82 -11.2647 2.00000 83 -11.1933 2.00000 84 -11.1931 2.00000 85 -11.1508 2.00000 86 -11.1507 2.00000 87 -11.1178 2.00000 88 -11.1177 2.00000 89 -11.1020 2.00000 90 -11.1013 2.00000 91 -11.0987 2.00000 92 -11.0983 2.00000 93 -11.0839 2.00000 94 -11.0838 2.00000 95 -9.4596 2.00000 96 -9.3882 2.00000 97 -9.2201 2.00000 98 -9.1431 2.00000 99 -9.0507 2.00000 100 -8.9461 2.00000 101 -8.8162 2.00000 102 -8.7391 2.00000 103 -8.1420 2.00000 104 -8.1163 2.00000 105 -7.9516 2.00000 106 -7.9238 2.00000 107 -7.7840 2.00000 108 -7.7351 2.00000 109 -7.7114 2.00000 110 -7.7059 2.00000 111 -7.5934 2.00000 112 -7.5920 2.00000 113 -7.5204 2.00000 114 -7.5201 2.00000 115 -7.4880 2.00000 116 -7.4879 2.00000 117 -7.4413 2.00000 118 -7.4359 2.00000 119 -7.3904 2.00000 120 -7.3712 2.00000 121 -7.3118 2.00000 122 -7.2355 2.00000 123 -7.2205 2.00000 124 -7.1293 2.00000 125 -7.0756 2.00000 126 -7.0215 2.00000 127 -7.0059 2.00000 128 -6.9452 2.00000 129 -6.7341 2.00000 130 -6.7152 2.00000 131 -6.7034 2.00000 132 -6.6501 2.00000 133 -6.5873 2.00000 134 -6.5693 2.00000 135 -6.5366 2.00000 136 -6.4931 2.00000 137 -6.4782 2.00000 138 -6.4246 2.00000 139 -6.3248 2.00000 140 -6.2778 2.00000 141 -6.2297 2.00000 142 -6.2259 2.00000 143 -6.1309 2.00000 144 -6.1295 2.00000 145 -6.0122 2.00000 146 -5.9826 2.00000 147 -5.8153 2.00000 148 -5.7879 2.00000 149 -5.4658 2.00000 150 -5.4605 2.00000 151 -5.3369 2.00000 152 -5.3135 2.00000 153 -5.3024 2.00000 154 -5.2545 2.00000 155 -4.9045 2.00000 156 -4.8960 2.00000 157 -4.8234 2.00000 158 -4.7566 2.00000 159 -4.6677 2.00000 160 -4.6276 2.00000 161 -4.5717 2.00000 162 -4.4633 2.00000 163 -4.4432 2.00000 164 -4.3931 2.00000 165 -4.2485 2.00000 166 -4.2324 2.00000 167 -4.0846 2.00000 168 -4.0381 2.00000 169 -3.8658 2.00000 170 -3.7123 2.00000 171 -3.6410 2.00000 172 -3.6366 2.00000 173 -3.5575 2.00000 174 -3.5288 2.00000 175 -3.5151 2.00000 176 -3.5123 2.00000 177 -3.4529 2.00000 178 -3.4499 2.00000 179 -3.4442 2.00000 180 -3.4405 2.00000 181 -3.3641 2.00000 182 -3.3449 2.00000 183 -3.2942 2.00000 184 -3.2589 2.00000 185 -3.2268 2.00000 186 -3.2183 2.00000 187 -3.1864 2.00000 188 -3.1568 2.00000 189 -3.1305 2.00000 190 -3.1157 2.00000 191 -3.0384 2.00000 192 -3.0316 2.00000 193 -3.0101 2.00000 194 -2.9634 2.00000 195 -2.9568 2.00000 196 -2.9296 2.00000 197 -2.8994 2.00000 198 -2.8963 2.00000 199 -2.8378 2.00000 200 -2.7904 2.00000 201 -2.7170 2.00000 202 -2.7022 2.00000 203 -2.6243 2.00000 204 -2.6201 2.00000 205 -2.6009 2.00000 206 -2.5955 2.00000 207 -2.5352 2.00000 208 -2.5186 2.00000 209 -2.4756 2.00000 210 -2.4358 2.00000 211 -2.3654 2.00000 212 -2.3615 2.00000 213 -2.2893 2.00000 214 -2.2767 2.00000 215 -2.2494 2.00000 216 -2.2175 2.00000 217 -2.1862 2.00000 218 -2.1766 2.00000 219 -2.0381 2.00000 220 -2.0162 2.00000 221 -1.9973 2.00000 222 -1.9877 2.00000 223 -1.8499 2.00000 224 -1.8148 2.00000 225 -1.7981 2.00000 226 -1.7760 2.00000 227 -1.7561 2.00000 228 -1.7166 2.00000 229 -1.7165 2.00000 230 -1.6932 2.00000 231 -1.6565 2.00000 232 -1.6460 2.00000 233 -1.6210 2.00000 234 -1.5515 2.00000 235 -1.5503 2.00000 236 -1.5350 2.00000 237 -1.5042 2.00000 238 -1.4213 2.00000 239 -1.3859 2.00000 240 -1.3760 2.00000 241 -1.3431 2.00000 242 -1.3413 2.00000 243 -1.2783 2.00000 244 -1.2693 2.00000 245 -1.2354 2.00000 246 -1.1633 2.00000 247 -1.1363 2.00000 248 -1.1173 2.00000 249 -1.0908 2.00000 250 -1.0828 2.00000 251 -1.0764 2.00000 252 -1.0444 2.00000 253 -1.0298 2.00000 254 -1.0098 2.00000 255 -0.9994 2.00000 256 -0.9722 2.00000 257 -0.9547 2.00000 258 -0.9391 2.00000 259 -0.9245 2.00000 260 -0.9147 2.00000 261 -0.9112 2.00000 262 -0.8998 2.00000 263 -0.8827 2.00000 264 -0.8687 2.00000 265 -0.8361 2.00000 266 -0.8348 2.00000 267 -0.8248 2.00000 268 -0.8002 2.00000 269 -0.7874 2.00000 270 -0.7869 2.00000 271 -0.7430 2.00000 272 -0.7418 2.00000 273 -0.7278 2.00000 274 -0.7119 2.00000 275 -0.6510 2.00000 276 -0.6156 2.00000 277 -0.6062 2.00000 278 -0.5505 2.00000 279 -0.4657 2.00000 280 -0.4524 2.00000 281 4.8698 0.00000 282 5.0840 0.00000 283 5.9485 0.00000 284 6.1172 0.00000 285 6.3661 0.00000 286 6.4723 0.00000 287 6.5286 0.00000 288 6.6317 0.00000 289 6.7670 0.00000 290 6.8844 0.00000 291 6.9943 0.00000 292 7.0726 0.00000 293 7.2040 0.00000 294 7.2105 0.00000 295 7.2616 0.00000 296 7.3228 0.00000 297 7.3527 0.00000 298 7.4560 0.00000 299 7.4857 0.00000 300 7.5262 0.00000 301 7.5806 0.00000 302 7.6207 0.00000 303 7.6712 0.00000 304 7.6900 0.00000 305 7.7282 0.00000 306 7.7940 0.00000 307 7.8456 0.00000 308 7.8965 0.00000 309 7.9285 0.00000 310 7.9518 0.00000 311 7.9525 0.00000 312 8.0005 0.00000 313 8.0344 0.00000 314 8.0535 0.00000 315 8.0717 0.00000 316 8.1358 0.00000 317 8.1432 0.00000 318 8.1830 0.00000 319 8.2108 0.00000 320 8.2190 0.00000 321 8.2622 0.00000 322 8.2714 0.00000 323 8.3814 0.00000 324 8.3958 0.00000 325 8.4211 0.00000 326 8.4405 0.00000 327 8.4513 0.00000 328 8.4724 0.00000 329 8.5235 0.00000 330 8.5473 0.00000 331 8.5924 0.00000 332 8.6168 0.00000 333 8.6780 0.00000 334 8.6853 0.00000 335 8.7254 0.00000 336 8.7361 0.00000 337 8.7622 0.00000 338 8.8000 0.00000 339 8.8511 0.00000 340 8.8675 0.00000 341 8.9038 0.00000 342 8.9080 0.00000 343 8.9575 0.00000 344 8.9917 0.00000 345 9.0180 0.00000 346 9.0508 0.00000 347 9.0598 0.00000 348 9.1225 0.00000 349 9.1226 0.00000 350 9.1479 0.00000 351 9.1771 0.00000 352 9.1977 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0597 2.00000 2 -28.0597 2.00000 3 -27.7734 2.00000 4 -27.7734 2.00000 5 -27.6031 2.00000 6 -27.6031 2.00000 7 -27.5963 2.00000 8 -27.5962 2.00000 9 -23.4128 2.00000 10 -23.4067 2.00000 11 -23.3494 2.00000 12 -23.3429 2.00000 13 -23.1866 2.00000 14 -23.1772 2.00000 15 -23.1258 2.00000 16 -23.1223 2.00000 17 -20.3269 2.00000 18 -20.3161 2.00000 19 -20.0408 2.00000 20 -20.0226 2.00000 21 -19.8065 2.00000 22 -19.7930 2.00000 23 -19.7869 2.00000 24 -19.7857 2.00000 25 -19.7236 2.00000 26 -19.7044 2.00000 27 -19.6941 2.00000 28 -19.6879 2.00000 29 -19.6192 2.00000 30 -19.6083 2.00000 31 -19.5948 2.00000 32 -19.5881 2.00000 33 -19.5535 2.00000 34 -19.5480 2.00000 35 -19.4896 2.00000 36 -19.4720 2.00000 37 -19.3384 2.00000 38 -19.3272 2.00000 39 -19.2257 2.00000 40 -19.2195 2.00000 41 -19.1786 2.00000 42 -19.1508 2.00000 43 -19.1285 2.00000 44 -19.1251 2.00000 45 -19.1151 2.00000 46 -19.1107 2.00000 47 -19.1081 2.00000 48 -19.0765 2.00000 49 -19.0551 2.00000 50 -19.0493 2.00000 51 -19.0297 2.00000 52 -18.9925 2.00000 53 -18.9776 2.00000 54 -18.9651 2.00000 55 -18.9361 2.00000 56 -18.9149 2.00000 57 -18.9139 2.00000 58 -18.9117 2.00000 59 -18.8897 2.00000 60 -18.8663 2.00000 61 -18.8335 2.00000 62 -18.8066 2.00000 63 -13.5683 2.00000 64 -13.5674 2.00000 65 -13.0861 2.00000 66 -13.0848 2.00000 67 -12.9460 2.00000 68 -12.9451 2.00000 69 -12.8133 2.00000 70 -12.8105 2.00000 71 -11.5797 2.00000 72 -11.5788 2.00000 73 -11.5571 2.00000 74 -11.5568 2.00000 75 -11.5341 2.00000 76 -11.5339 2.00000 77 -11.3149 2.00000 78 -11.3139 2.00000 79 -11.2763 2.00000 80 -11.2746 2.00000 81 -11.2657 2.00000 82 -11.2655 2.00000 83 -11.1969 2.00000 84 -11.1888 2.00000 85 -11.1533 2.00000 86 -11.1496 2.00000 87 -11.1191 2.00000 88 -11.1162 2.00000 89 -11.1017 2.00000 90 -11.1009 2.00000 91 -11.1008 2.00000 92 -11.0967 2.00000 93 -11.0840 2.00000 94 -11.0839 2.00000 95 -9.4957 2.00000 96 -9.2945 2.00000 97 -9.2335 2.00000 98 -9.1387 2.00000 99 -9.1024 2.00000 100 -8.9273 2.00000 101 -8.9084 2.00000 102 -8.6535 2.00000 103 -8.1417 2.00000 104 -8.1212 2.00000 105 -7.9550 2.00000 106 -7.9224 2.00000 107 -7.7793 2.00000 108 -7.7397 2.00000 109 -7.7224 2.00000 110 -7.6955 2.00000 111 -7.6323 2.00000 112 -7.5301 2.00000 113 -7.5255 2.00000 114 -7.5211 2.00000 115 -7.4916 2.00000 116 -7.4623 2.00000 117 -7.4621 2.00000 118 -7.4490 2.00000 119 -7.3763 2.00000 120 -7.3721 2.00000 121 -7.3134 2.00000 122 -7.2630 2.00000 123 -7.2587 2.00000 124 -7.0820 2.00000 125 -7.0712 2.00000 126 -7.0286 2.00000 127 -6.9918 2.00000 128 -6.9083 2.00000 129 -6.8335 2.00000 130 -6.7717 2.00000 131 -6.6193 2.00000 132 -6.6081 2.00000 133 -6.5945 2.00000 134 -6.5463 2.00000 135 -6.5278 2.00000 136 -6.5067 2.00000 137 -6.4754 2.00000 138 -6.4622 2.00000 139 -6.3374 2.00000 140 -6.2627 2.00000 141 -6.2345 2.00000 142 -6.2141 2.00000 143 -6.1418 2.00000 144 -6.1236 2.00000 145 -6.0207 2.00000 146 -5.9712 2.00000 147 -5.8091 2.00000 148 -5.7965 2.00000 149 -5.4606 2.00000 150 -5.4519 2.00000 151 -5.3682 2.00000 152 -5.3407 2.00000 153 -5.2543 2.00000 154 -5.2526 2.00000 155 -4.9278 2.00000 156 -4.8756 2.00000 157 -4.7924 2.00000 158 -4.7530 2.00000 159 -4.7227 2.00000 160 -4.5938 2.00000 161 -4.5552 2.00000 162 -4.5249 2.00000 163 -4.4101 2.00000 164 -4.3991 2.00000 165 -4.2617 2.00000 166 -4.2290 2.00000 167 -4.0775 2.00000 168 -4.0377 2.00000 169 -3.8739 2.00000 170 -3.6890 2.00000 171 -3.6522 2.00000 172 -3.6498 2.00000 173 -3.5531 2.00000 174 -3.5363 2.00000 175 -3.5357 2.00000 176 -3.4751 2.00000 177 -3.4588 2.00000 178 -3.4566 2.00000 179 -3.4447 2.00000 180 -3.4404 2.00000 181 -3.3738 2.00000 182 -3.3490 2.00000 183 -3.2742 2.00000 184 -3.2697 2.00000 185 -3.2621 2.00000 186 -3.2123 2.00000 187 -3.1701 2.00000 188 -3.1558 2.00000 189 -3.1313 2.00000 190 -3.1022 2.00000 191 -3.0330 2.00000 192 -3.0233 2.00000 193 -2.9986 2.00000 194 -2.9747 2.00000 195 -2.9471 2.00000 196 -2.9380 2.00000 197 -2.9123 2.00000 198 -2.8885 2.00000 199 -2.7948 2.00000 200 -2.7923 2.00000 201 -2.7194 2.00000 202 -2.6713 2.00000 203 -2.6330 2.00000 204 -2.6188 2.00000 205 -2.6126 2.00000 206 -2.6056 2.00000 207 -2.5818 2.00000 208 -2.4884 2.00000 209 -2.4684 2.00000 210 -2.4439 2.00000 211 -2.4005 2.00000 212 -2.3355 2.00000 213 -2.2756 2.00000 214 -2.2673 2.00000 215 -2.2637 2.00000 216 -2.2182 2.00000 217 -2.1820 2.00000 218 -2.1679 2.00000 219 -2.0568 2.00000 220 -2.0342 2.00000 221 -2.0058 2.00000 222 -1.9247 2.00000 223 -1.8690 2.00000 224 -1.8468 2.00000 225 -1.8167 2.00000 226 -1.7671 2.00000 227 -1.7575 2.00000 228 -1.7356 2.00000 229 -1.7171 2.00000 230 -1.6903 2.00000 231 -1.6502 2.00000 232 -1.6176 2.00000 233 -1.6139 2.00000 234 -1.5550 2.00000 235 -1.5509 2.00000 236 -1.5234 2.00000 237 -1.5065 2.00000 238 -1.4233 2.00000 239 -1.3839 2.00000 240 -1.3555 2.00000 241 -1.3533 2.00000 242 -1.3498 2.00000 243 -1.3242 2.00000 244 -1.2564 2.00000 245 -1.2539 2.00000 246 -1.1595 2.00000 247 -1.1266 2.00000 248 -1.1203 2.00000 249 -1.1012 2.00000 250 -1.0877 2.00000 251 -1.0339 2.00000 252 -1.0326 2.00000 253 -1.0265 2.00000 254 -1.0067 2.00000 255 -0.9835 2.00000 256 -0.9645 2.00000 257 -0.9634 2.00000 258 -0.9348 2.00000 259 -0.9224 2.00000 260 -0.9182 2.00000 261 -0.9175 2.00000 262 -0.9130 2.00000 263 -0.9034 2.00000 264 -0.8561 2.00000 265 -0.8480 2.00000 266 -0.8366 2.00000 267 -0.8204 2.00000 268 -0.8163 2.00000 269 -0.8011 2.00000 270 -0.7600 2.00000 271 -0.7557 2.00000 272 -0.7398 2.00000 273 -0.7204 2.00000 274 -0.7133 2.00000 275 -0.6554 2.00000 276 -0.6271 2.00000 277 -0.6053 2.00000 278 -0.5487 2.00000 279 -0.4569 2.00000 280 -0.4499 2.00000 281 5.0377 0.00000 282 5.2924 0.00000 283 5.3314 0.00000 284 6.0680 0.00000 285 6.3237 0.00000 286 6.4894 0.00000 287 6.7018 0.00000 288 6.7590 0.00000 289 6.7674 0.00000 290 6.8458 0.00000 291 7.0791 0.00000 292 7.1046 0.00000 293 7.2327 0.00000 294 7.2781 0.00000 295 7.2897 0.00000 296 7.3424 0.00000 297 7.3948 0.00000 298 7.4319 0.00000 299 7.4653 0.00000 300 7.4894 0.00000 301 7.5018 0.00000 302 7.6485 0.00000 303 7.6926 0.00000 304 7.7718 0.00000 305 7.7731 0.00000 306 7.8129 0.00000 307 7.8211 0.00000 308 7.8228 0.00000 309 7.8956 0.00000 310 7.9271 0.00000 311 7.9553 0.00000 312 7.9852 0.00000 313 8.0010 0.00000 314 8.0122 0.00000 315 8.1147 0.00000 316 8.1158 0.00000 317 8.1713 0.00000 318 8.1735 0.00000 319 8.2064 0.00000 320 8.2531 0.00000 321 8.2696 0.00000 322 8.3195 0.00000 323 8.3444 0.00000 324 8.3542 0.00000 325 8.4211 0.00000 326 8.4364 0.00000 327 8.4561 0.00000 328 8.5150 0.00000 329 8.5447 0.00000 330 8.5516 0.00000 331 8.5869 0.00000 332 8.5987 0.00000 333 8.6335 0.00000 334 8.6772 0.00000 335 8.6836 0.00000 336 8.7076 0.00000 337 8.7680 0.00000 338 8.7909 0.00000 339 8.7963 0.00000 340 8.8460 0.00000 341 8.8539 0.00000 342 8.9037 0.00000 343 8.9064 0.00000 344 8.9758 0.00000 345 9.0039 0.00000 346 9.0078 0.00000 347 9.0095 0.00000 348 9.1158 0.00000 349 9.1553 0.00000 350 9.1782 0.00000 351 9.1823 0.00000 352 9.2150 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0597 2.00000 2 -28.0597 2.00000 3 -27.7734 2.00000 4 -27.7734 2.00000 5 -27.6031 2.00000 6 -27.6031 2.00000 7 -27.5963 2.00000 8 -27.5962 2.00000 9 -23.4141 2.00000 10 -23.4045 2.00000 11 -23.3473 2.00000 12 -23.3445 2.00000 13 -23.1858 2.00000 14 -23.1787 2.00000 15 -23.1271 2.00000 16 -23.1212 2.00000 17 -20.3234 2.00000 18 -20.3196 2.00000 19 -20.0373 2.00000 20 -20.0266 2.00000 21 -19.8210 2.00000 22 -19.7993 2.00000 23 -19.7937 2.00000 24 -19.7612 2.00000 25 -19.7212 2.00000 26 -19.7088 2.00000 27 -19.6922 2.00000 28 -19.6742 2.00000 29 -19.6163 2.00000 30 -19.6088 2.00000 31 -19.5942 2.00000 32 -19.5903 2.00000 33 -19.5538 2.00000 34 -19.5517 2.00000 35 -19.5118 2.00000 36 -19.4487 2.00000 37 -19.3477 2.00000 38 -19.3165 2.00000 39 -19.2294 2.00000 40 -19.2079 2.00000 41 -19.1671 2.00000 42 -19.1645 2.00000 43 -19.1234 2.00000 44 -19.1232 2.00000 45 -19.1208 2.00000 46 -19.1081 2.00000 47 -19.0975 2.00000 48 -19.0894 2.00000 49 -19.0738 2.00000 50 -19.0470 2.00000 51 -19.0226 2.00000 52 -18.9935 2.00000 53 -18.9752 2.00000 54 -18.9657 2.00000 55 -18.9387 2.00000 56 -18.9161 2.00000 57 -18.9142 2.00000 58 -18.9137 2.00000 59 -18.8909 2.00000 60 -18.8642 2.00000 61 -18.8319 2.00000 62 -18.8069 2.00000 63 -13.5712 2.00000 64 -13.5705 2.00000 65 -13.0798 2.00000 66 -13.0788 2.00000 67 -12.9475 2.00000 68 -12.9448 2.00000 69 -12.8134 2.00000 70 -12.8101 2.00000 71 -11.5802 2.00000 72 -11.5794 2.00000 73 -11.5579 2.00000 74 -11.5566 2.00000 75 -11.5375 2.00000 76 -11.5369 2.00000 77 -11.3140 2.00000 78 -11.3130 2.00000 79 -11.2779 2.00000 80 -11.2736 2.00000 81 -11.2660 2.00000 82 -11.2644 2.00000 83 -11.1980 2.00000 84 -11.1904 2.00000 85 -11.1537 2.00000 86 -11.1478 2.00000 87 -11.1189 2.00000 88 -11.1164 2.00000 89 -11.1018 2.00000 90 -11.1013 2.00000 91 -11.1003 2.00000 92 -11.0969 2.00000 93 -11.0838 2.00000 94 -11.0825 2.00000 95 -9.4022 2.00000 96 -9.2699 2.00000 97 -9.2020 2.00000 98 -9.1681 2.00000 99 -9.0063 2.00000 100 -8.9841 2.00000 101 -8.9809 2.00000 102 -8.8164 2.00000 103 -8.1369 2.00000 104 -8.1223 2.00000 105 -7.9445 2.00000 106 -7.9444 2.00000 107 -7.7929 2.00000 108 -7.7608 2.00000 109 -7.7054 2.00000 110 -7.7013 2.00000 111 -7.5900 2.00000 112 -7.5778 2.00000 113 -7.5260 2.00000 114 -7.5177 2.00000 115 -7.4851 2.00000 116 -7.4640 2.00000 117 -7.4535 2.00000 118 -7.4447 2.00000 119 -7.4417 2.00000 120 -7.3288 2.00000 121 -7.3247 2.00000 122 -7.2630 2.00000 123 -7.2012 2.00000 124 -7.1643 2.00000 125 -7.0641 2.00000 126 -6.9703 2.00000 127 -6.9294 2.00000 128 -6.9032 2.00000 129 -6.7768 2.00000 130 -6.7235 2.00000 131 -6.6748 2.00000 132 -6.6263 2.00000 133 -6.5769 2.00000 134 -6.5491 2.00000 135 -6.5447 2.00000 136 -6.4986 2.00000 137 -6.3860 2.00000 138 -6.3729 2.00000 139 -6.3489 2.00000 140 -6.3360 2.00000 141 -6.3075 2.00000 142 -6.2002 2.00000 143 -6.1988 2.00000 144 -6.1497 2.00000 145 -5.9968 2.00000 146 -5.9870 2.00000 147 -5.8186 2.00000 148 -5.7686 2.00000 149 -5.4881 2.00000 150 -5.4653 2.00000 151 -5.3374 2.00000 152 -5.2762 2.00000 153 -5.2577 2.00000 154 -5.2387 2.00000 155 -4.9703 2.00000 156 -4.8795 2.00000 157 -4.8514 2.00000 158 -4.7071 2.00000 159 -4.6710 2.00000 160 -4.6259 2.00000 161 -4.5969 2.00000 162 -4.4658 2.00000 163 -4.4313 2.00000 164 -4.4007 2.00000 165 -4.2078 2.00000 166 -4.1724 2.00000 167 -4.1207 2.00000 168 -4.0944 2.00000 169 -3.8420 2.00000 170 -3.8088 2.00000 171 -3.6963 2.00000 172 -3.6203 2.00000 173 -3.5711 2.00000 174 -3.5500 2.00000 175 -3.5143 2.00000 176 -3.4774 2.00000 177 -3.4542 2.00000 178 -3.4420 2.00000 179 -3.4156 2.00000 180 -3.3996 2.00000 181 -3.2802 2.00000 182 -3.2754 2.00000 183 -3.2419 2.00000 184 -3.2293 2.00000 185 -3.2213 2.00000 186 -3.2137 2.00000 187 -3.1581 2.00000 188 -3.1282 2.00000 189 -3.1136 2.00000 190 -3.0997 2.00000 191 -3.0892 2.00000 192 -3.0367 2.00000 193 -3.0129 2.00000 194 -2.9958 2.00000 195 -2.9636 2.00000 196 -2.9163 2.00000 197 -2.8849 2.00000 198 -2.8831 2.00000 199 -2.8635 2.00000 200 -2.8080 2.00000 201 -2.7457 2.00000 202 -2.6847 2.00000 203 -2.6835 2.00000 204 -2.6699 2.00000 205 -2.6611 2.00000 206 -2.6117 2.00000 207 -2.5921 2.00000 208 -2.5501 2.00000 209 -2.4700 2.00000 210 -2.4598 2.00000 211 -2.3444 2.00000 212 -2.3387 2.00000 213 -2.3116 2.00000 214 -2.3099 2.00000 215 -2.2688 2.00000 216 -2.2111 2.00000 217 -2.1379 2.00000 218 -2.1150 2.00000 219 -2.0771 2.00000 220 -2.0281 2.00000 221 -1.9469 2.00000 222 -1.9165 2.00000 223 -1.8271 2.00000 224 -1.8120 2.00000 225 -1.7845 2.00000 226 -1.7739 2.00000 227 -1.7202 2.00000 228 -1.7094 2.00000 229 -1.6890 2.00000 230 -1.6765 2.00000 231 -1.6750 2.00000 232 -1.6522 2.00000 233 -1.6428 2.00000 234 -1.6252 2.00000 235 -1.5956 2.00000 236 -1.5704 2.00000 237 -1.4458 2.00000 238 -1.4304 2.00000 239 -1.3894 2.00000 240 -1.3708 2.00000 241 -1.3647 2.00000 242 -1.3236 2.00000 243 -1.2665 2.00000 244 -1.2432 2.00000 245 -1.2019 2.00000 246 -1.1518 2.00000 247 -1.1460 2.00000 248 -1.1430 2.00000 249 -1.0939 2.00000 250 -1.0697 2.00000 251 -1.0675 2.00000 252 -1.0578 2.00000 253 -1.0377 2.00000 254 -1.0223 2.00000 255 -1.0220 2.00000 256 -0.9730 2.00000 257 -0.9603 2.00000 258 -0.9583 2.00000 259 -0.9340 2.00000 260 -0.9327 2.00000 261 -0.9230 2.00000 262 -0.9058 2.00000 263 -0.8905 2.00000 264 -0.8606 2.00000 265 -0.8392 2.00000 266 -0.8292 2.00000 267 -0.8265 2.00000 268 -0.8137 2.00000 269 -0.8097 2.00000 270 -0.7905 2.00000 271 -0.7902 2.00000 272 -0.7506 2.00000 273 -0.7299 2.00000 274 -0.6826 2.00000 275 -0.6228 2.00000 276 -0.6180 2.00000 277 -0.6024 2.00000 278 -0.5886 2.00000 279 -0.4631 2.00000 280 -0.4334 2.00000 281 5.1047 0.00000 282 5.3086 0.00000 283 6.0028 0.00000 284 6.0928 0.00000 285 6.1083 0.00000 286 6.2785 0.00000 287 6.7168 0.00000 288 6.7209 0.00000 289 6.7391 0.00000 290 6.8834 0.00000 291 6.9024 0.00000 292 7.0132 0.00000 293 7.0298 0.00000 294 7.0875 0.00000 295 7.2004 0.00000 296 7.2618 0.00000 297 7.3366 0.00000 298 7.3899 0.00000 299 7.4181 0.00000 300 7.5880 0.00000 301 7.5899 0.00000 302 7.6170 0.00000 303 7.6276 0.00000 304 7.7079 0.00000 305 7.7152 0.00000 306 7.7537 0.00000 307 7.8223 0.00000 308 7.8264 0.00000 309 7.8807 0.00000 310 7.9379 0.00000 311 7.9722 0.00000 312 8.0280 0.00000 313 8.0328 0.00000 314 8.0605 0.00000 315 8.0638 0.00000 316 8.1050 0.00000 317 8.1486 0.00000 318 8.2104 0.00000 319 8.2207 0.00000 320 8.2213 0.00000 321 8.3068 0.00000 322 8.3326 0.00000 323 8.4112 0.00000 324 8.4398 0.00000 325 8.4543 0.00000 326 8.4895 0.00000 327 8.5433 0.00000 328 8.5751 0.00000 329 8.5792 0.00000 330 8.6343 0.00000 331 8.6669 0.00000 332 8.6713 0.00000 333 8.7055 0.00000 334 8.7833 0.00000 335 8.7995 0.00000 336 8.8014 0.00000 337 8.8107 0.00000 338 8.8303 0.00000 339 8.8496 0.00000 340 8.9115 0.00000 341 8.9252 0.00000 342 8.9322 0.00000 343 8.9328 0.00000 344 8.9666 0.00000 345 8.9897 0.00000 346 9.0689 0.00000 347 9.0823 0.00000 348 9.0859 0.00000 349 9.0917 0.00000 350 9.1716 0.00000 351 9.1742 0.00000 352 9.2338 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0597 2.00000 2 -28.0597 2.00000 3 -27.7734 2.00000 4 -27.7734 2.00000 5 -27.6031 2.00000 6 -27.6031 2.00000 7 -27.5963 2.00000 8 -27.5963 2.00000 9 -23.4133 2.00000 10 -23.4054 2.00000 11 -23.3483 2.00000 12 -23.3436 2.00000 13 -23.1865 2.00000 14 -23.1782 2.00000 15 -23.1266 2.00000 16 -23.1218 2.00000 17 -20.3236 2.00000 18 -20.3197 2.00000 19 -20.0372 2.00000 20 -20.0267 2.00000 21 -19.8260 2.00000 22 -19.7966 2.00000 23 -19.7857 2.00000 24 -19.7647 2.00000 25 -19.7300 2.00000 26 -19.7018 2.00000 27 -19.6903 2.00000 28 -19.6778 2.00000 29 -19.6154 2.00000 30 -19.6117 2.00000 31 -19.5971 2.00000 32 -19.5873 2.00000 33 -19.5529 2.00000 34 -19.5509 2.00000 35 -19.5107 2.00000 36 -19.4505 2.00000 37 -19.3484 2.00000 38 -19.3137 2.00000 39 -19.2275 2.00000 40 -19.2152 2.00000 41 -19.1708 2.00000 42 -19.1589 2.00000 43 -19.1278 2.00000 44 -19.1208 2.00000 45 -19.1202 2.00000 46 -19.1077 2.00000 47 -19.1011 2.00000 48 -19.0835 2.00000 49 -19.0630 2.00000 50 -19.0572 2.00000 51 -19.0240 2.00000 52 -18.9941 2.00000 53 -18.9758 2.00000 54 -18.9644 2.00000 55 -18.9389 2.00000 56 -18.9150 2.00000 57 -18.9143 2.00000 58 -18.9140 2.00000 59 -18.8902 2.00000 60 -18.8655 2.00000 61 -18.8324 2.00000 62 -18.8067 2.00000 63 -13.5709 2.00000 64 -13.5708 2.00000 65 -13.0796 2.00000 66 -13.0789 2.00000 67 -12.9465 2.00000 68 -12.9459 2.00000 69 -12.8117 2.00000 70 -12.8115 2.00000 71 -11.5801 2.00000 72 -11.5796 2.00000 73 -11.5576 2.00000 74 -11.5568 2.00000 75 -11.5373 2.00000 76 -11.5371 2.00000 77 -11.3136 2.00000 78 -11.3135 2.00000 79 -11.2768 2.00000 80 -11.2758 2.00000 81 -11.2654 2.00000 82 -11.2647 2.00000 83 -11.1945 2.00000 84 -11.1942 2.00000 85 -11.1506 2.00000 86 -11.1505 2.00000 87 -11.1177 2.00000 88 -11.1176 2.00000 89 -11.1021 2.00000 90 -11.1017 2.00000 91 -11.0985 2.00000 92 -11.0983 2.00000 93 -11.0832 2.00000 94 -11.0830 2.00000 95 -9.4051 2.00000 96 -9.2569 2.00000 97 -9.1991 2.00000 98 -9.1689 2.00000 99 -9.0115 2.00000 100 -8.9910 2.00000 101 -8.9882 2.00000 102 -8.8087 2.00000 103 -8.1369 2.00000 104 -8.1227 2.00000 105 -7.9458 2.00000 106 -7.9421 2.00000 107 -7.8006 2.00000 108 -7.7449 2.00000 109 -7.7085 2.00000 110 -7.6982 2.00000 111 -7.6128 2.00000 112 -7.5849 2.00000 113 -7.5334 2.00000 114 -7.4912 2.00000 115 -7.4797 2.00000 116 -7.4787 2.00000 117 -7.4630 2.00000 118 -7.4497 2.00000 119 -7.3925 2.00000 120 -7.3504 2.00000 121 -7.3114 2.00000 122 -7.2586 2.00000 123 -7.2129 2.00000 124 -7.1684 2.00000 125 -7.0882 2.00000 126 -6.9594 2.00000 127 -6.9299 2.00000 128 -6.9050 2.00000 129 -6.7384 2.00000 130 -6.7305 2.00000 131 -6.6976 2.00000 132 -6.6508 2.00000 133 -6.5568 2.00000 134 -6.5453 2.00000 135 -6.5409 2.00000 136 -6.5119 2.00000 137 -6.3955 2.00000 138 -6.3587 2.00000 139 -6.3433 2.00000 140 -6.3205 2.00000 141 -6.3133 2.00000 142 -6.2016 2.00000 143 -6.1814 2.00000 144 -6.1785 2.00000 145 -6.0005 2.00000 146 -5.9802 2.00000 147 -5.8045 2.00000 148 -5.7838 2.00000 149 -5.4654 2.00000 150 -5.4644 2.00000 151 -5.3355 2.00000 152 -5.2896 2.00000 153 -5.2600 2.00000 154 -5.2560 2.00000 155 -4.9319 2.00000 156 -4.9301 2.00000 157 -4.8069 2.00000 158 -4.7438 2.00000 159 -4.6820 2.00000 160 -4.6025 2.00000 161 -4.5689 2.00000 162 -4.4664 2.00000 163 -4.4348 2.00000 164 -4.4300 2.00000 165 -4.2199 2.00000 166 -4.1682 2.00000 167 -4.1173 2.00000 168 -4.0999 2.00000 169 -3.8421 2.00000 170 -3.8014 2.00000 171 -3.6976 2.00000 172 -3.6278 2.00000 173 -3.5752 2.00000 174 -3.5322 2.00000 175 -3.5065 2.00000 176 -3.4939 2.00000 177 -3.4523 2.00000 178 -3.4307 2.00000 179 -3.4305 2.00000 180 -3.4025 2.00000 181 -3.3204 2.00000 182 -3.2418 2.00000 183 -3.2414 2.00000 184 -3.2166 2.00000 185 -3.2104 2.00000 186 -3.1959 2.00000 187 -3.1485 2.00000 188 -3.1474 2.00000 189 -3.1279 2.00000 190 -3.0870 2.00000 191 -3.0750 2.00000 192 -3.0600 2.00000 193 -3.0422 2.00000 194 -2.9398 2.00000 195 -2.9389 2.00000 196 -2.9294 2.00000 197 -2.8928 2.00000 198 -2.8547 2.00000 199 -2.8362 2.00000 200 -2.8214 2.00000 201 -2.7574 2.00000 202 -2.7485 2.00000 203 -2.6825 2.00000 204 -2.6797 2.00000 205 -2.6356 2.00000 206 -2.6312 2.00000 207 -2.5930 2.00000 208 -2.5766 2.00000 209 -2.4475 2.00000 210 -2.4169 2.00000 211 -2.3464 2.00000 212 -2.3390 2.00000 213 -2.3302 2.00000 214 -2.3004 2.00000 215 -2.2476 2.00000 216 -2.2343 2.00000 217 -2.1564 2.00000 218 -2.1165 2.00000 219 -2.0755 2.00000 220 -2.0303 2.00000 221 -1.9413 2.00000 222 -1.9241 2.00000 223 -1.8239 2.00000 224 -1.8171 2.00000 225 -1.7958 2.00000 226 -1.7821 2.00000 227 -1.7339 2.00000 228 -1.7026 2.00000 229 -1.6994 2.00000 230 -1.6732 2.00000 231 -1.6659 2.00000 232 -1.6489 2.00000 233 -1.6467 2.00000 234 -1.6111 2.00000 235 -1.5618 2.00000 236 -1.5563 2.00000 237 -1.4629 2.00000 238 -1.4494 2.00000 239 -1.4059 2.00000 240 -1.3587 2.00000 241 -1.3438 2.00000 242 -1.3310 2.00000 243 -1.2741 2.00000 244 -1.2578 2.00000 245 -1.2303 2.00000 246 -1.1617 2.00000 247 -1.1264 2.00000 248 -1.1136 2.00000 249 -1.0936 2.00000 250 -1.0933 2.00000 251 -1.0715 2.00000 252 -1.0553 2.00000 253 -1.0188 2.00000 254 -1.0155 2.00000 255 -1.0087 2.00000 256 -0.9853 2.00000 257 -0.9620 2.00000 258 -0.9438 2.00000 259 -0.9410 2.00000 260 -0.9226 2.00000 261 -0.9029 2.00000 262 -0.8923 2.00000 263 -0.8856 2.00000 264 -0.8663 2.00000 265 -0.8594 2.00000 266 -0.8301 2.00000 267 -0.8193 2.00000 268 -0.8078 2.00000 269 -0.8004 2.00000 270 -0.7949 2.00000 271 -0.7881 2.00000 272 -0.7867 2.00000 273 -0.7212 2.00000 274 -0.7074 2.00000 275 -0.6476 2.00000 276 -0.6174 2.00000 277 -0.6071 2.00000 278 -0.5442 2.00000 279 -0.4601 2.00000 280 -0.4508 2.00000 281 5.2442 0.00000 282 5.5355 0.00000 283 5.6603 0.00000 284 5.7302 0.00000 285 6.2595 0.00000 286 6.4185 0.00000 287 6.5414 0.00000 288 6.5581 0.00000 289 6.8076 0.00000 290 6.8454 0.00000 291 7.0131 0.00000 292 7.1165 0.00000 293 7.1298 0.00000 294 7.1914 0.00000 295 7.2223 0.00000 296 7.2881 0.00000 297 7.3151 0.00000 298 7.4045 0.00000 299 7.4823 0.00000 300 7.5321 0.00000 301 7.5389 0.00000 302 7.5947 0.00000 303 7.6361 0.00000 304 7.7488 0.00000 305 7.7578 0.00000 306 7.8137 0.00000 307 7.8775 0.00000 308 7.8861 0.00000 309 7.8961 0.00000 310 7.9256 0.00000 311 7.9470 0.00000 312 7.9634 0.00000 313 8.0050 0.00000 314 8.0664 0.00000 315 8.0825 0.00000 316 8.1099 0.00000 317 8.1257 0.00000 318 8.1763 0.00000 319 8.1794 0.00000 320 8.2445 0.00000 321 8.2888 0.00000 322 8.3480 0.00000 323 8.3734 0.00000 324 8.4177 0.00000 325 8.4583 0.00000 326 8.4627 0.00000 327 8.5127 0.00000 328 8.5193 0.00000 329 8.5737 0.00000 330 8.5744 0.00000 331 8.6373 0.00000 332 8.6666 0.00000 333 8.6770 0.00000 334 8.7201 0.00000 335 8.7516 0.00000 336 8.7905 0.00000 337 8.8048 0.00000 338 8.8257 0.00000 339 8.8590 0.00000 340 8.8651 0.00000 341 8.9129 0.00000 342 8.9437 0.00000 343 9.0101 0.00000 344 9.0222 0.00000 345 9.0458 0.00000 346 9.0562 0.00000 347 9.0707 0.00000 348 9.1085 0.00000 349 9.1434 0.00000 350 9.2145 0.00000 351 9.2190 0.00000 352 9.2332 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0597 2.00000 2 -28.0597 2.00000 3 -27.7734 2.00000 4 -27.7734 2.00000 5 -27.6031 2.00000 6 -27.6031 2.00000 7 -27.5963 2.00000 8 -27.5963 2.00000 9 -23.4124 2.00000 10 -23.4063 2.00000 11 -23.3493 2.00000 12 -23.3427 2.00000 13 -23.1871 2.00000 14 -23.1776 2.00000 15 -23.1260 2.00000 16 -23.1224 2.00000 17 -20.3236 2.00000 18 -20.3197 2.00000 19 -20.0370 2.00000 20 -20.0267 2.00000 21 -19.8288 2.00000 22 -19.7948 2.00000 23 -19.7780 2.00000 24 -19.7674 2.00000 25 -19.7390 2.00000 26 -19.6928 2.00000 27 -19.6892 2.00000 28 -19.6841 2.00000 29 -19.6157 2.00000 30 -19.6124 2.00000 31 -19.5981 2.00000 32 -19.5846 2.00000 33 -19.5515 2.00000 34 -19.5506 2.00000 35 -19.5111 2.00000 36 -19.4523 2.00000 37 -19.3494 2.00000 38 -19.3104 2.00000 39 -19.2249 2.00000 40 -19.2204 2.00000 41 -19.1796 2.00000 42 -19.1503 2.00000 43 -19.1269 2.00000 44 -19.1259 2.00000 45 -19.1176 2.00000 46 -19.1072 2.00000 47 -19.1043 2.00000 48 -19.0755 2.00000 49 -19.0644 2.00000 50 -19.0501 2.00000 51 -19.0314 2.00000 52 -18.9951 2.00000 53 -18.9769 2.00000 54 -18.9645 2.00000 55 -18.9395 2.00000 56 -18.9143 2.00000 57 -18.9142 2.00000 58 -18.9135 2.00000 59 -18.8888 2.00000 60 -18.8665 2.00000 61 -18.8328 2.00000 62 -18.8064 2.00000 63 -13.5712 2.00000 64 -13.5705 2.00000 65 -13.0794 2.00000 66 -13.0791 2.00000 67 -12.9468 2.00000 68 -12.9454 2.00000 69 -12.8134 2.00000 70 -12.8098 2.00000 71 -11.5801 2.00000 72 -11.5798 2.00000 73 -11.5587 2.00000 74 -11.5558 2.00000 75 -11.5373 2.00000 76 -11.5372 2.00000 77 -11.3141 2.00000 78 -11.3130 2.00000 79 -11.2770 2.00000 80 -11.2749 2.00000 81 -11.2655 2.00000 82 -11.2654 2.00000 83 -11.1987 2.00000 84 -11.1896 2.00000 85 -11.1531 2.00000 86 -11.1492 2.00000 87 -11.1194 2.00000 88 -11.1158 2.00000 89 -11.1023 2.00000 90 -11.1011 2.00000 91 -11.1006 2.00000 92 -11.0965 2.00000 93 -11.0838 2.00000 94 -11.0824 2.00000 95 -9.4071 2.00000 96 -9.2469 2.00000 97 -9.1930 2.00000 98 -9.1623 2.00000 99 -9.0484 2.00000 100 -8.9982 2.00000 101 -8.9695 2.00000 102 -8.8031 2.00000 103 -8.1384 2.00000 104 -8.1245 2.00000 105 -7.9458 2.00000 106 -7.9391 2.00000 107 -7.8044 2.00000 108 -7.7281 2.00000 109 -7.7152 2.00000 110 -7.6896 2.00000 111 -7.6150 2.00000 112 -7.6090 2.00000 113 -7.5082 2.00000 114 -7.5073 2.00000 115 -7.4942 2.00000 116 -7.4843 2.00000 117 -7.4603 2.00000 118 -7.4373 2.00000 119 -7.3807 2.00000 120 -7.3336 2.00000 121 -7.3207 2.00000 122 -7.2386 2.00000 123 -7.2332 2.00000 124 -7.2101 2.00000 125 -7.0731 2.00000 126 -6.9558 2.00000 127 -6.8994 2.00000 128 -6.8831 2.00000 129 -6.7658 2.00000 130 -6.7397 2.00000 131 -6.7311 2.00000 132 -6.6035 2.00000 133 -6.5974 2.00000 134 -6.5719 2.00000 135 -6.5215 2.00000 136 -6.4958 2.00000 137 -6.3962 2.00000 138 -6.3439 2.00000 139 -6.3332 2.00000 140 -6.3197 2.00000 141 -6.3122 2.00000 142 -6.2193 2.00000 143 -6.2016 2.00000 144 -6.1527 2.00000 145 -6.0180 2.00000 146 -5.9586 2.00000 147 -5.8005 2.00000 148 -5.7936 2.00000 149 -5.4629 2.00000 150 -5.4381 2.00000 151 -5.3363 2.00000 152 -5.3325 2.00000 153 -5.2646 2.00000 154 -5.2269 2.00000 155 -4.9614 2.00000 156 -4.9136 2.00000 157 -4.8063 2.00000 158 -4.7538 2.00000 159 -4.6840 2.00000 160 -4.5723 2.00000 161 -4.5543 2.00000 162 -4.4879 2.00000 163 -4.4572 2.00000 164 -4.4282 2.00000 165 -4.2072 2.00000 166 -4.1803 2.00000 167 -4.1126 2.00000 168 -4.1080 2.00000 169 -3.8366 2.00000 170 -3.7989 2.00000 171 -3.7019 2.00000 172 -3.6450 2.00000 173 -3.5586 2.00000 174 -3.5153 2.00000 175 -3.5021 2.00000 176 -3.4869 2.00000 177 -3.4560 2.00000 178 -3.4505 2.00000 179 -3.4284 2.00000 180 -3.4063 2.00000 181 -3.2757 2.00000 182 -3.2722 2.00000 183 -3.2654 2.00000 184 -3.2219 2.00000 185 -3.2206 2.00000 186 -3.1540 2.00000 187 -3.1372 2.00000 188 -3.1123 2.00000 189 -3.1093 2.00000 190 -3.1016 2.00000 191 -3.0749 2.00000 192 -3.0684 2.00000 193 -3.0472 2.00000 194 -2.9994 2.00000 195 -2.9725 2.00000 196 -2.9153 2.00000 197 -2.8849 2.00000 198 -2.8489 2.00000 199 -2.8256 2.00000 200 -2.8131 2.00000 201 -2.7465 2.00000 202 -2.7107 2.00000 203 -2.6995 2.00000 204 -2.6752 2.00000 205 -2.6590 2.00000 206 -2.6064 2.00000 207 -2.5774 2.00000 208 -2.5697 2.00000 209 -2.5007 2.00000 210 -2.4216 2.00000 211 -2.3579 2.00000 212 -2.3382 2.00000 213 -2.3118 2.00000 214 -2.2864 2.00000 215 -2.2523 2.00000 216 -2.2292 2.00000 217 -2.1650 2.00000 218 -2.1133 2.00000 219 -2.0808 2.00000 220 -2.0336 2.00000 221 -1.9471 2.00000 222 -1.9304 2.00000 223 -1.8428 2.00000 224 -1.8150 2.00000 225 -1.8072 2.00000 226 -1.7744 2.00000 227 -1.7270 2.00000 228 -1.7138 2.00000 229 -1.7082 2.00000 230 -1.6684 2.00000 231 -1.6658 2.00000 232 -1.6450 2.00000 233 -1.6188 2.00000 234 -1.6110 2.00000 235 -1.5631 2.00000 236 -1.5335 2.00000 237 -1.4600 2.00000 238 -1.4540 2.00000 239 -1.4114 2.00000 240 -1.3579 2.00000 241 -1.3492 2.00000 242 -1.3326 2.00000 243 -1.3136 2.00000 244 -1.2889 2.00000 245 -1.2030 2.00000 246 -1.1579 2.00000 247 -1.1342 2.00000 248 -1.1111 2.00000 249 -1.1051 2.00000 250 -1.0732 2.00000 251 -1.0580 2.00000 252 -1.0437 2.00000 253 -1.0139 2.00000 254 -0.9957 2.00000 255 -0.9937 2.00000 256 -0.9796 2.00000 257 -0.9657 2.00000 258 -0.9384 2.00000 259 -0.9263 2.00000 260 -0.9213 2.00000 261 -0.9211 2.00000 262 -0.9123 2.00000 263 -0.9058 2.00000 264 -0.8555 2.00000 265 -0.8469 2.00000 266 -0.8422 2.00000 267 -0.8372 2.00000 268 -0.8202 2.00000 269 -0.7989 2.00000 270 -0.7891 2.00000 271 -0.7851 2.00000 272 -0.7707 2.00000 273 -0.7251 2.00000 274 -0.7095 2.00000 275 -0.6592 2.00000 276 -0.6314 2.00000 277 -0.6010 2.00000 278 -0.5383 2.00000 279 -0.4556 2.00000 280 -0.4469 2.00000 281 5.3301 0.00000 282 5.5517 0.00000 283 5.7613 0.00000 284 5.8534 0.00000 285 5.8954 0.00000 286 6.1797 0.00000 287 6.4801 0.00000 288 6.6614 0.00000 289 6.7483 0.00000 290 6.8392 0.00000 291 7.1193 0.00000 292 7.1354 0.00000 293 7.2216 0.00000 294 7.2327 0.00000 295 7.2669 0.00000 296 7.2770 0.00000 297 7.3538 0.00000 298 7.4310 0.00000 299 7.4606 0.00000 300 7.5173 0.00000 301 7.5649 0.00000 302 7.7005 0.00000 303 7.7402 0.00000 304 7.7566 0.00000 305 7.7783 0.00000 306 7.7799 0.00000 307 7.7931 0.00000 308 7.8796 0.00000 309 7.8815 0.00000 310 7.9745 0.00000 311 8.0104 0.00000 312 8.0113 0.00000 313 8.0408 0.00000 314 8.0840 0.00000 315 8.0843 0.00000 316 8.0922 0.00000 317 8.1300 0.00000 318 8.2009 0.00000 319 8.2118 0.00000 320 8.2186 0.00000 321 8.2510 0.00000 322 8.2527 0.00000 323 8.2818 0.00000 324 8.3087 0.00000 325 8.4184 0.00000 326 8.4469 0.00000 327 8.4594 0.00000 328 8.5846 0.00000 329 8.5949 0.00000 330 8.6024 0.00000 331 8.6267 0.00000 332 8.6478 0.00000 333 8.6587 0.00000 334 8.6948 0.00000 335 8.7092 0.00000 336 8.7381 0.00000 337 8.7889 0.00000 338 8.7905 0.00000 339 8.8221 0.00000 340 8.8429 0.00000 341 8.9075 0.00000 342 8.9251 0.00000 343 9.0156 0.00000 344 9.0305 0.00000 345 9.0695 0.00000 346 9.0984 0.00000 347 9.1333 0.00000 348 9.1393 0.00000 349 9.2023 0.00000 350 9.2303 0.00000 351 9.2451 0.00000 352 9.2931 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.135 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 0.135 -2.150 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.744 -0.000 -0.000 -16.498 -0.000 -0.000 -0.001 -0.001 -0.000 -16.748 0.001 -0.000 -16.501 0.001 -0.002 -0.003 -0.000 0.001 -16.747 -0.000 0.001 -16.501 -0.000 -0.000 -16.498 -0.000 -0.000 -16.248 -0.000 -0.000 -0.001 -0.001 -0.000 -16.501 0.001 -0.000 -16.251 0.001 -0.002 -0.003 -0.000 0.001 -16.501 -0.000 0.001 -16.251 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.014 -0.041 0.000 0.014 0.041 0.000 0.000 0.001 -0.001 0.001 -0.006 0.218 0.000 0.068 0.062 0.000 -0.059 -0.039 0.000 0.000 0.001 -0.001 -0.002 0.000 0.000 3.401 0.000 0.000 -1.366 0.000 0.000 0.040 0.006 0.000 0.000 0.000 -0.014 0.068 0.000 3.233 0.002 0.000 -1.236 0.007 0.000 0.000 0.033 -0.011 -0.007 -0.041 0.062 0.000 0.002 3.221 0.000 0.007 -1.217 0.000 0.000 -0.026 -0.015 0.002 0.000 0.000 -1.366 0.000 0.000 1.341 0.000 0.000 -0.031 -0.005 0.000 0.000 0.000 0.014 -0.059 0.000 -1.236 0.007 0.000 1.249 -0.016 0.000 0.000 -0.027 0.013 0.006 0.041 -0.039 0.000 0.007 -1.217 0.000 -0.016 1.223 0.000 0.000 0.021 0.014 0.002 0.000 0.000 0.040 0.000 0.000 -0.031 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.005 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.033 -0.026 0.000 -0.027 0.021 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.001 0.000 -0.011 -0.015 0.000 0.013 0.014 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.007 0.002 0.000 0.006 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2970248 Edisp (eV): -12.40645 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1150.29197 1150.29197 1150.29197 Ewald -5218.20788 -8053.71826 -7677.48553 -0.00000 0.00000 400.15084 Hartree 5881.21046 3979.03539 4234.08602 0.00001 -0.00000 353.49514 E(xc) -2508.82011 -2514.06166 -2512.45425 0.00016 0.00002 0.77162 Local -8908.56097 -4374.66235 -4914.71663 0.00172 0.00000 -770.02746 n-local -687.09797 -696.47280 -695.15532 -0.01326 -0.00058 -2.20450 augment 155.70873 168.25796 161.41810 -0.00172 0.00019 2.04509 Kinetic 10146.91177 10354.52075 10267.90754 0.06298 0.00455 14.73338 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.27811 -13.91620 -13.80996 -0.00000 0.00000 0.45401 ------------------------------------------------------------------------------------- Total -1.84210 -0.72520 0.08195 0.00000 0.00000 -0.58191 in kB -1.96610 -0.77402 0.08746 0.00000 0.00000 -0.62108 external pressure = -0.88 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1501.13 direct lattice vectors reciprocal lattice vectors 19.607008127 0.000000000 -0.138964370 0.051035509 -0.061748280 0.004703674 9.803504064 8.097391574 -0.069482185 0.000000000 0.123496559 0.000000000 -0.871985232 0.000000000 9.461159603 0.000749603 0.000000000 0.105764376 length of vectors 19.607500575 12.715395000 9.501257774 0.080247105 0.123496559 0.105767033 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.133E+03 -.129E-05 0.623E+02 0.132E+03 -.315E-12 -.627E+02 0.982E+00 0.000E+00 0.391E+00 0.129E-02 0.816E-06 -.628E-03 0.133E+03 0.129E-05 -.623E+02 -.132E+03 -.611E-12 0.627E+02 -.982E+00 0.000E+00 -.391E+00 -.129E-02 -.816E-06 0.628E-03 -.140E+03 0.795E-07 0.794E+02 0.139E+03 0.112E-10 -.793E+02 0.751E+00 0.000E+00 -.165E+00 -.234E-02 -.107E-05 -.153E-02 0.140E+03 -.795E-07 -.794E+02 -.139E+03 -.563E-11 0.793E+02 -.751E+00 0.000E+00 0.165E+00 0.234E-02 0.107E-05 0.153E-02 -.259E+02 -.763E+02 -.699E+02 0.253E+02 0.756E+02 0.703E+02 0.481E+00 0.651E+00 -.274E+00 0.671E-02 -.284E-02 0.122E-02 0.259E+02 -.763E+02 0.699E+02 -.253E+02 0.756E+02 -.703E+02 -.481E+00 0.651E+00 0.274E+00 -.671E-02 -.284E-02 -.122E-02 0.259E+02 0.763E+02 0.699E+02 -.253E+02 -.756E+02 -.703E+02 -.481E+00 -.651E+00 0.274E+00 -.671E-02 0.284E-02 -.122E-02 -.259E+02 0.763E+02 -.699E+02 0.253E+02 -.756E+02 0.703E+02 0.481E+00 -.651E+00 -.274E+00 0.671E-02 0.284E-02 0.122E-02 -.455E-12 -.304E-13 -.251E-11 0.944E-12 0.101E-11 0.324E-12 -.103E-24 0.000E+00 0.000E+00 -.414E-12 0.345E-12 0.370E-13 -.576E-14 0.603E-13 0.292E-13 0.554E-12 0.544E-13 0.570E-13 -.517E-25 0.000E+00 0.000E+00 -.320E-12 -.421E-12 0.120E-12 -.383E-13 -.424E-13 -.212E-14 -.506E-12 -.642E-12 -.311E-12 0.620E-24 0.000E+00 0.000E+00 -.185E-12 -.602E-12 0.124E-11 -.571E-12 -.360E-12 0.203E-11 0.329E-11 0.784E-11 -.267E-11 -.103E-23 0.000E+00 0.000E+00 0.165E-13 -.286E-12 -.921E-12 0.165E+01 0.176E+01 0.162E+01 -.172E+01 -.151E+01 -.184E+01 0.103E+00 -.197E+00 0.191E+00 -.291E-03 -.172E-03 -.987E-03 -.165E+01 0.176E+01 -.162E+01 0.172E+01 -.151E+01 0.184E+01 -.103E+00 -.197E+00 -.191E+00 0.290E-03 -.173E-03 0.986E-03 -.165E+01 -.176E+01 -.162E+01 0.172E+01 0.151E+01 0.184E+01 -.103E+00 0.197E+00 -.191E+00 0.291E-03 0.172E-03 0.987E-03 0.165E+01 -.176E+01 0.162E+01 -.172E+01 0.151E+01 -.184E+01 0.103E+00 0.197E+00 0.191E+00 -.290E-03 0.173E-03 -.986E-03 -.525E+02 0.116E+00 -.406E+01 0.511E+02 -.212E+01 0.378E+01 0.126E+01 0.200E+01 0.244E+00 0.747E-02 0.129E-02 0.222E-02 0.525E+02 0.116E+00 0.406E+01 -.511E+02 -.212E+01 -.378E+01 -.126E+01 0.200E+01 -.244E+00 -.747E-02 0.129E-02 -.222E-02 0.525E+02 -.116E+00 0.406E+01 -.511E+02 0.212E+01 -.378E+01 -.126E+01 -.200E+01 -.244E+00 -.747E-02 -.129E-02 -.222E-02 -.525E+02 -.116E+00 -.406E+01 0.511E+02 0.212E+01 0.378E+01 0.126E+01 -.200E+01 0.244E+00 0.747E-02 -.129E-02 0.222E-02 0.494E+02 -.572E+01 0.167E+01 -.517E+02 0.710E+01 -.111E+01 0.239E+01 -.146E+01 -.528E+00 -.484E-02 -.240E-02 0.181E-02 -.494E+02 -.572E+01 -.167E+01 0.517E+02 0.710E+01 0.111E+01 -.239E+01 -.146E+01 0.528E+00 0.484E-02 -.240E-02 -.181E-02 -.494E+02 0.572E+01 -.167E+01 0.517E+02 -.710E+01 0.111E+01 -.239E+01 0.146E+01 0.528E+00 0.484E-02 0.240E-02 -.181E-02 0.494E+02 0.572E+01 0.167E+01 -.517E+02 -.710E+01 -.111E+01 0.239E+01 0.146E+01 -.528E+00 -.484E-02 0.240E-02 0.181E-02 -.324E+01 0.149E-06 -.523E+02 0.293E+01 0.540E-11 0.526E+02 0.303E+00 0.271E-19 -.211E+00 0.237E-02 -.605E-06 -.359E-02 0.324E+01 -.149E-06 0.523E+02 -.293E+01 -.303E-11 -.526E+02 -.303E+00 -.271E-19 0.211E+00 -.237E-02 0.605E-06 0.359E-02 0.977E+01 -.185E-05 0.532E+02 -.981E+01 -.669E-11 -.536E+02 0.242E-03 0.000E+00 0.422E+00 0.527E-02 -.338E-06 -.265E-02 -.977E+01 0.185E-05 -.532E+02 0.981E+01 0.614E-11 0.536E+02 -.242E-03 0.000E+00 -.422E+00 -.527E-02 0.338E-06 0.265E-02 0.221E+02 -.804E+02 0.306E+02 -.223E+02 0.806E+02 -.311E+02 0.191E+00 -.151E+00 0.432E+00 0.899E-02 -.222E-02 -.167E-02 -.221E+02 -.804E+02 -.306E+02 0.223E+02 0.806E+02 0.311E+02 -.191E+00 -.151E+00 -.432E+00 -.899E-02 -.222E-02 0.167E-02 -.221E+02 0.804E+02 -.306E+02 0.223E+02 -.806E+02 0.311E+02 -.191E+00 0.151E+00 -.432E+00 -.899E-02 0.222E-02 0.167E-02 0.221E+02 0.804E+02 0.306E+02 -.223E+02 -.806E+02 -.311E+02 0.191E+00 0.151E+00 0.432E+00 0.899E-02 0.222E-02 -.167E-02 0.246E+02 -.206E+03 0.111E+03 -.355E+02 0.240E+03 -.134E+03 0.109E+02 -.341E+02 0.224E+02 -.208E-02 0.503E-02 0.456E-02 -.246E+02 -.206E+03 -.111E+03 0.355E+02 0.240E+03 0.134E+03 -.109E+02 -.341E+02 -.224E+02 0.208E-02 0.503E-02 -.456E-02 -.246E+02 0.206E+03 -.111E+03 0.355E+02 -.240E+03 0.134E+03 -.109E+02 0.341E+02 -.224E+02 0.208E-02 -.503E-02 -.456E-02 0.246E+02 0.206E+03 0.111E+03 -.355E+02 -.240E+03 -.134E+03 0.109E+02 0.341E+02 0.224E+02 -.208E-02 -.503E-02 0.456E-02 0.144E+02 0.217E+03 0.114E+03 -.230E+02 -.253E+03 -.138E+03 0.864E+01 0.361E+02 0.236E+02 0.284E-02 -.274E-02 0.354E-02 -.144E+02 0.217E+03 -.114E+03 0.230E+02 -.253E+03 0.138E+03 -.864E+01 0.361E+02 -.236E+02 -.284E-02 -.274E-02 -.354E-02 -.144E+02 -.217E+03 -.114E+03 0.230E+02 0.253E+03 0.138E+03 -.864E+01 -.361E+02 -.236E+02 -.284E-02 0.274E-02 -.354E-02 0.144E+02 -.217E+03 0.114E+03 -.230E+02 0.253E+03 -.138E+03 0.864E+01 -.361E+02 0.236E+02 0.284E-02 0.274E-02 0.354E-02 0.358E+02 0.253E+02 -.228E+03 -.490E+02 -.288E+02 0.268E+03 0.133E+02 0.351E+01 -.402E+02 0.535E-02 -.230E-02 -.319E-02 -.358E+02 0.253E+02 0.228E+03 0.490E+02 -.288E+02 -.268E+03 -.133E+02 0.351E+01 0.402E+02 -.535E-02 -.230E-02 0.319E-02 -.358E+02 -.253E+02 0.228E+03 0.490E+02 0.288E+02 -.268E+03 -.133E+02 -.351E+01 0.402E+02 -.535E-02 0.230E-02 0.319E-02 0.358E+02 -.253E+02 -.228E+03 -.490E+02 0.288E+02 0.268E+03 0.133E+02 -.351E+01 -.402E+02 0.535E-02 0.230E-02 -.319E-02 -.993E+01 -.203E+03 0.957E+02 0.128E+01 0.238E+03 -.112E+03 0.879E+01 -.347E+02 0.162E+02 0.381E-02 -.830E-02 -.534E-02 0.993E+01 -.203E+03 -.957E+02 -.128E+01 0.238E+03 0.112E+03 -.879E+01 -.347E+02 -.162E+02 -.381E-02 -.830E-02 0.534E-02 0.993E+01 0.203E+03 -.957E+02 -.128E+01 -.238E+03 0.112E+03 -.879E+01 0.347E+02 -.162E+02 -.381E-02 0.830E-02 0.534E-02 -.993E+01 0.203E+03 0.957E+02 0.128E+01 -.238E+03 -.112E+03 0.879E+01 0.347E+02 0.162E+02 0.381E-02 0.830E-02 -.534E-02 0.149E+02 0.196E+03 0.941E+02 -.242E+02 -.229E+03 -.109E+03 0.935E+01 0.330E+02 0.147E+02 0.347E-02 -.808E-02 -.178E-02 -.149E+02 0.196E+03 -.941E+02 0.242E+02 -.229E+03 0.109E+03 -.935E+01 0.330E+02 -.147E+02 -.347E-02 -.808E-02 0.178E-02 -.149E+02 -.196E+03 -.941E+02 0.242E+02 0.229E+03 0.109E+03 -.935E+01 -.330E+02 -.147E+02 -.347E-02 0.808E-02 0.178E-02 0.149E+02 -.196E+03 0.941E+02 -.242E+02 0.229E+03 -.109E+03 0.935E+01 -.330E+02 0.147E+02 0.347E-02 0.808E-02 -.178E-02 0.257E+02 -.310E+02 -.204E+03 -.374E+02 0.357E+02 0.242E+03 0.117E+02 -.465E+01 -.378E+02 0.291E-02 -.503E-03 0.184E-02 -.257E+02 -.310E+02 0.204E+03 0.374E+02 0.357E+02 -.242E+03 -.117E+02 -.465E+01 0.378E+02 -.291E-02 -.502E-03 -.184E-02 -.257E+02 0.310E+02 0.204E+03 0.374E+02 -.357E+02 -.242E+03 -.117E+02 0.465E+01 0.378E+02 -.291E-02 0.503E-03 -.184E-02 0.257E+02 0.310E+02 -.204E+03 -.374E+02 -.357E+02 0.242E+03 0.117E+02 0.465E+01 -.378E+02 0.291E-02 0.502E-03 0.184E-02 -.243E+03 -.514E+02 -.591E+01 0.283E+03 0.582E+02 0.980E+01 -.403E+02 -.668E+01 -.390E+01 0.885E-03 -.231E-03 -.204E-03 0.243E+03 -.514E+02 0.591E+01 -.283E+03 0.582E+02 -.980E+01 0.403E+02 -.668E+01 0.390E+01 -.886E-03 -.232E-03 0.203E-03 0.243E+03 0.514E+02 0.591E+01 -.283E+03 -.582E+02 -.980E+01 0.403E+02 0.668E+01 0.390E+01 -.885E-03 0.231E-03 0.204E-03 -.243E+03 0.514E+02 -.591E+01 0.283E+03 -.582E+02 0.980E+01 -.403E+02 0.668E+01 -.390E+01 0.886E-03 0.232E-03 -.203E-03 -.273E+03 0.159E+02 0.106E+02 0.320E+03 -.176E+02 -.106E+02 -.470E+02 0.168E+01 -.658E-02 0.317E-02 0.426E-04 -.234E-02 0.273E+03 0.159E+02 -.106E+02 -.320E+03 -.176E+02 0.106E+02 0.470E+02 0.168E+01 0.658E-02 -.317E-02 0.436E-04 0.234E-02 0.273E+03 -.159E+02 -.106E+02 -.320E+03 0.176E+02 0.106E+02 0.470E+02 -.168E+01 0.658E-02 -.317E-02 -.426E-04 0.234E-02 -.273E+03 -.159E+02 0.106E+02 0.320E+03 0.176E+02 -.106E+02 -.470E+02 -.168E+01 -.658E-02 0.317E-02 -.436E-04 -.234E-02 0.822E+01 0.732E-05 -.997E+02 -.327E+02 0.222E-12 0.719E+02 0.244E+02 -.136E-19 0.279E+02 0.172E-01 -.761E-06 -.238E-01 -.822E+01 -.732E-05 0.997E+02 0.327E+02 -.704E-12 -.719E+02 -.244E+02 0.136E-19 -.279E+02 -.172E-01 0.761E-06 0.238E-01 0.802E+01 -.886E-05 -.106E+03 -.136E+02 0.869E-11 0.722E+02 0.554E+01 -.271E-19 0.334E+02 0.165E-01 0.629E-07 -.118E-01 -.802E+01 0.886E-05 0.106E+03 0.136E+02 -.360E-11 -.722E+02 -.554E+01 0.271E-19 -.334E+02 -.165E-01 -.629E-07 0.118E-01 0.212E+02 0.583E+02 -.690E+01 -.251E+02 -.240E+02 -.301E+00 0.407E+01 -.343E+02 0.728E+01 -.140E-03 -.424E-02 0.272E-02 -.212E+02 0.583E+02 0.690E+01 0.251E+02 -.240E+02 0.301E+00 -.407E+01 -.343E+02 -.728E+01 0.140E-03 -.424E-02 -.272E-02 -.212E+02 -.583E+02 0.690E+01 0.251E+02 0.240E+02 0.301E+00 -.407E+01 0.343E+02 -.728E+01 0.140E-03 0.424E-02 -.272E-02 0.212E+02 -.583E+02 -.690E+01 -.251E+02 0.240E+02 -.301E+00 0.407E+01 0.343E+02 0.728E+01 -.140E-03 0.424E-02 0.272E-02 0.724E+01 -.973E+02 0.156E+03 -.366E+02 0.846E+02 -.182E+03 0.293E+02 0.127E+02 0.254E+02 0.104E-01 -.416E-02 0.753E-02 -.724E+01 -.973E+02 -.156E+03 0.366E+02 0.846E+02 0.182E+03 -.293E+02 0.127E+02 -.254E+02 -.104E-01 -.416E-02 -.753E-02 -.724E+01 0.973E+02 -.156E+03 0.366E+02 -.846E+02 0.182E+03 -.293E+02 -.127E+02 -.254E+02 -.104E-01 0.416E-02 -.753E-02 0.724E+01 0.973E+02 0.156E+03 -.366E+02 -.846E+02 -.182E+03 0.293E+02 -.127E+02 0.254E+02 0.104E-01 0.416E-02 0.753E-02 -.133E+02 0.625E+02 0.121E+03 -.615E+01 -.332E+02 -.137E+03 0.194E+02 -.294E+02 0.159E+02 0.110E-01 0.384E-02 -.197E-02 0.133E+02 0.625E+02 -.121E+03 0.615E+01 -.332E+02 0.137E+03 -.194E+02 -.294E+02 -.159E+02 -.110E-01 0.384E-02 0.197E-02 0.133E+02 -.625E+02 -.121E+03 0.615E+01 0.332E+02 0.137E+03 -.194E+02 0.294E+02 -.159E+02 -.110E-01 -.384E-02 0.197E-02 -.133E+02 -.625E+02 0.121E+03 -.615E+01 0.332E+02 -.137E+03 0.194E+02 0.294E+02 0.159E+02 0.110E-01 -.384E-02 -.197E-02 -.182E+02 0.305E+02 -.342E+02 0.370E+02 -.751E+01 0.481E+02 -.188E+02 -.230E+02 -.139E+02 0.288E-02 0.281E-02 -.434E-02 0.182E+02 0.305E+02 0.342E+02 -.370E+02 -.751E+01 -.481E+02 0.188E+02 -.230E+02 0.139E+02 -.288E-02 0.281E-02 0.434E-02 0.182E+02 -.305E+02 0.342E+02 -.370E+02 0.751E+01 -.481E+02 0.188E+02 0.230E+02 0.139E+02 -.288E-02 -.281E-02 0.434E-02 -.182E+02 -.305E+02 -.342E+02 0.370E+02 0.751E+01 0.481E+02 -.188E+02 0.230E+02 -.139E+02 0.288E-02 -.281E-02 -.434E-02 0.335E+02 -.342E-07 -.576E+02 -.618E+02 0.680E-11 0.355E+02 0.282E+02 -.271E-19 0.221E+02 0.111E-01 0.568E-06 0.336E-02 -.335E+02 0.342E-07 0.576E+02 0.618E+02 0.560E-11 -.355E+02 -.282E+02 0.271E-19 -.221E+02 -.111E-01 -.568E-06 -.336E-02 -.723E+02 0.394E-05 -.127E+02 0.799E+02 -.186E-12 0.119E+02 -.766E+01 -.169E-20 0.763E+00 0.756E-03 -.874E-07 -.123E-02 0.723E+02 -.394E-05 0.127E+02 -.799E+02 0.174E-12 -.119E+02 0.766E+01 0.169E-20 -.763E+00 -.756E-03 0.874E-07 0.123E-02 0.662E+01 -.821E-06 -.956E+02 -.770E+01 -.608E-13 0.104E+03 0.104E+01 0.000E+00 -.810E+01 0.730E-03 -.625E-07 0.744E-03 -.662E+01 0.821E-06 0.956E+02 0.770E+01 -.787E-13 -.104E+03 -.104E+01 0.000E+00 0.810E+01 -.730E-03 0.625E-07 -.744E-03 -.527E+02 -.665E-05 -.353E+02 0.594E+02 0.144E-11 0.379E+02 -.669E+01 -.212E-21 -.247E+01 0.161E-02 0.722E-07 -.219E-03 0.527E+02 0.665E-05 0.353E+02 -.594E+02 -.271E-12 -.379E+02 0.669E+01 0.212E-21 0.247E+01 -.161E-02 -.722E-07 0.219E-03 0.467E+02 0.866E-07 -.912E+02 -.515E+02 0.183E-11 0.981E+02 0.479E+01 0.000E+00 -.692E+01 -.921E-03 -.245E-07 0.141E-02 -.467E+02 -.866E-07 0.912E+02 0.515E+02 -.122E-11 -.981E+02 -.479E+01 0.000E+00 0.692E+01 0.921E-03 0.245E-07 -.141E-02 -.372E+02 0.317E+02 -.456E+02 0.416E+02 -.340E+02 0.504E+02 -.448E+01 0.228E+01 -.481E+01 -.321E-03 -.686E-04 0.361E-03 0.372E+02 0.317E+02 0.456E+02 -.416E+02 -.340E+02 -.504E+02 0.448E+01 0.228E+01 0.481E+01 0.321E-03 -.684E-04 -.361E-03 0.372E+02 -.317E+02 0.456E+02 -.416E+02 0.340E+02 -.504E+02 0.448E+01 -.228E+01 0.481E+01 0.321E-03 0.686E-04 -.361E-03 -.372E+02 -.317E+02 -.456E+02 0.416E+02 0.340E+02 0.504E+02 -.448E+01 -.228E+01 -.481E+01 -.321E-03 0.684E-04 0.361E-03 0.436E+02 0.665E+02 0.211E+02 -.481E+02 -.726E+02 -.233E+02 0.454E+01 0.607E+01 0.225E+01 0.488E-03 -.489E-04 0.408E-03 -.436E+02 0.665E+02 -.211E+02 0.481E+02 -.726E+02 0.233E+02 -.454E+01 0.607E+01 -.225E+01 -.488E-03 -.488E-04 -.408E-03 -.436E+02 -.665E+02 -.211E+02 0.481E+02 0.726E+02 0.233E+02 -.454E+01 -.607E+01 -.225E+01 -.488E-03 0.489E-04 -.408E-03 0.436E+02 -.665E+02 0.211E+02 -.481E+02 0.726E+02 -.233E+02 0.454E+01 -.607E+01 0.225E+01 0.488E-03 0.488E-04 0.408E-03 -.685E+02 -.212E+02 0.337E+02 0.760E+02 0.214E+02 -.358E+02 -.743E+01 -.145E+00 0.207E+01 -.445E-03 -.551E-03 0.595E-03 0.685E+02 -.212E+02 -.337E+02 -.760E+02 0.214E+02 0.358E+02 0.743E+01 -.145E+00 -.207E+01 0.445E-03 -.551E-03 -.595E-03 0.685E+02 0.212E+02 -.337E+02 -.760E+02 -.214E+02 0.358E+02 0.743E+01 0.145E+00 -.207E+01 0.445E-03 0.551E-03 -.595E-03 -.685E+02 0.212E+02 0.337E+02 0.760E+02 -.214E+02 -.358E+02 -.743E+01 0.145E+00 0.207E+01 -.445E-03 0.551E-03 0.595E-03 -.182E+01 -.484E+02 -.275E+02 0.119E+01 0.527E+02 0.344E+02 0.746E+00 -.429E+01 -.687E+01 0.112E-02 -.175E-02 -.122E-02 0.182E+01 -.484E+02 0.275E+02 -.119E+01 0.527E+02 -.344E+02 -.746E+00 -.429E+01 0.687E+01 -.112E-02 -.175E-02 0.122E-02 0.182E+01 0.484E+02 0.275E+02 -.119E+01 -.527E+02 -.344E+02 -.746E+00 0.429E+01 0.687E+01 -.112E-02 0.175E-02 0.122E-02 -.182E+01 0.484E+02 -.275E+02 0.119E+01 -.527E+02 0.344E+02 0.746E+00 0.429E+01 -.687E+01 0.112E-02 0.175E-02 -.122E-02 -.652E+02 0.403E+02 0.408E+02 0.720E+02 -.434E+02 -.440E+02 -.683E+01 0.314E+01 0.315E+01 0.948E-03 0.715E-04 0.322E-03 0.652E+02 0.403E+02 -.408E+02 -.720E+02 -.434E+02 0.440E+02 0.683E+01 0.314E+01 -.315E+01 -.949E-03 0.715E-04 -.322E-03 0.652E+02 -.403E+02 -.408E+02 -.720E+02 0.434E+02 0.440E+02 0.683E+01 -.314E+01 -.315E+01 -.948E-03 -.715E-04 -.322E-03 -.652E+02 -.403E+02 0.408E+02 0.720E+02 0.434E+02 -.440E+02 -.683E+01 -.314E+01 0.315E+01 0.949E-03 -.715E-04 0.322E-03 0.136E+02 0.525E+02 -.265E+02 -.162E+02 -.576E+02 0.323E+02 0.262E+01 0.509E+01 -.583E+01 0.532E-03 -.553E-04 0.104E-02 -.136E+02 0.525E+02 0.265E+02 0.162E+02 -.576E+02 -.323E+02 -.262E+01 0.509E+01 0.583E+01 -.532E-03 -.552E-04 -.104E-02 -.136E+02 -.525E+02 0.265E+02 0.162E+02 0.576E+02 -.323E+02 -.262E+01 -.509E+01 0.583E+01 -.532E-03 0.553E-04 -.104E-02 0.136E+02 -.525E+02 -.265E+02 -.162E+02 0.576E+02 0.323E+02 0.262E+01 -.509E+01 -.583E+01 0.532E-03 0.552E-04 0.104E-02 -.693E+01 0.797E+02 -.272E+01 0.802E+01 -.874E+02 0.204E+01 -.113E+01 0.768E+01 0.664E+00 0.430E-03 -.675E-04 -.391E-03 0.693E+01 0.797E+02 0.272E+01 -.802E+01 -.874E+02 -.204E+01 0.113E+01 0.768E+01 -.664E+00 -.430E-03 -.674E-04 0.391E-03 0.693E+01 -.797E+02 0.272E+01 -.802E+01 0.874E+02 -.204E+01 0.113E+01 -.768E+01 -.664E+00 -.430E-03 0.675E-04 0.391E-03 -.693E+01 -.797E+02 -.272E+01 0.802E+01 0.874E+02 0.204E+01 -.113E+01 -.768E+01 0.664E+00 0.430E-03 0.674E-04 -.391E-03 0.427E+02 -.887E+01 0.193E+02 -.493E+02 0.104E+02 -.232E+02 0.654E+01 -.155E+01 0.387E+01 0.120E-02 -.990E-04 -.358E-03 -.427E+02 -.887E+01 -.193E+02 0.493E+02 0.104E+02 0.232E+02 -.654E+01 -.155E+01 -.387E+01 -.120E-02 -.989E-04 0.358E-03 -.427E+02 0.887E+01 -.193E+02 0.493E+02 -.104E+02 0.232E+02 -.654E+01 0.155E+01 -.387E+01 -.120E-02 0.990E-04 0.358E-03 0.427E+02 0.887E+01 0.193E+02 -.493E+02 -.104E+02 -.232E+02 0.654E+01 0.155E+01 0.387E+01 0.120E-02 0.989E-04 -.358E-03 -.580E+02 -.264E-05 0.158E+02 0.651E+02 0.413E-12 -.184E+02 -.702E+01 0.000E+00 0.255E+01 0.133E-02 0.138E-06 0.263E-03 0.580E+02 0.264E-05 -.158E+02 -.651E+02 0.179E-11 0.184E+02 0.702E+01 0.000E+00 -.255E+01 -.133E-02 -.138E-06 -.263E-03 0.117E+02 0.489E-06 -.806E+02 -.119E+02 0.653E-12 0.888E+02 0.253E+00 0.000E+00 -.813E+01 0.136E-02 0.154E-06 0.538E-03 -.117E+02 -.489E-06 0.806E+02 0.119E+02 0.970E-12 -.888E+02 -.253E+00 0.000E+00 0.813E+01 -.136E-02 -.154E-06 -.538E-03 ----------------------------------------------------------------------------------------------- -.251E-10 -.117E-09 0.108E-09 -.268E-12 -.360E-12 0.611E-12 -.426E-13 -.107E-13 0.231E-13 -.852E-11 -.878E-11 0.473E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26937 0.00000 3.91116 -0.015321 -0.000000 -0.019519 5.46565 0.00000 5.41103 0.015321 -0.000000 0.019519 2.93690 0.00000 8.74086 -0.007681 -0.000000 -0.032652 15.79813 0.00000 0.58134 0.007681 -0.000000 0.032652 22.69351 5.01601 7.82671 -0.022499 -0.014148 -0.012357 15.64852 5.01601 1.35652 0.022499 -0.014148 0.012357 5.84502 3.08139 1.42600 0.022499 0.014148 0.012357 12.89001 3.08139 7.89619 -0.022499 0.014148 -0.012357 9.36751 0.00000 4.66110 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.46576 4.04870 4.69584 -0.000000 -0.000000 -0.000000 14.26926 4.04870 4.62636 -0.000000 -0.000000 -0.000000 19.39137 4.02789 2.22633 0.034748 0.032162 -0.038493 18.95067 4.02789 6.95690 -0.034748 0.032162 0.038493 9.14716 4.06950 7.02639 -0.034748 -0.032162 0.038493 9.58786 4.06950 2.29581 0.034748 -0.032162 -0.038493 21.06612 5.35771 4.74645 -0.119604 -0.002915 -0.035120 17.27591 5.35771 4.43678 0.119604 -0.002915 0.035120 7.47241 2.73968 4.50626 0.119604 0.002915 0.035120 11.26262 2.73968 4.81594 -0.119604 0.002915 -0.035120 16.79571 2.73663 9.18935 0.074117 -0.099057 0.037154 21.54632 2.73663 -0.00612 -0.074117 -0.099057 -0.037154 11.74281 5.36076 0.06336 -0.074117 0.099057 -0.037154 6.99221 5.36076 9.25883 0.074117 0.099057 0.037154 3.89053 0.00000 2.50878 -0.011027 -0.000000 0.019753 14.84449 0.00000 6.81341 0.011027 -0.000000 -0.019753 2.12615 0.00000 5.65184 -0.022638 -0.000000 -0.041720 16.60887 0.00000 3.67036 0.022638 -0.000000 0.041720 23.05491 6.31141 1.15280 -0.039217 -0.006562 0.025257 15.28712 6.31141 8.03043 0.039217 -0.006562 -0.025257 5.48361 1.78598 8.09992 0.039217 0.006562 -0.025257 13.25141 1.78598 1.22228 -0.039217 0.006562 0.025257 20.19573 3.79865 8.54188 0.010217 -0.010275 0.085688 18.14630 3.79865 0.64135 -0.010217 -0.010275 -0.085688 8.34280 4.29874 0.71083 -0.010217 0.010275 -0.085688 10.39223 4.29874 8.61136 0.010217 0.010275 0.085688 20.66371 4.27864 3.83261 -0.003956 -0.041313 -0.068379 17.67832 4.27864 5.35063 0.003956 -0.041313 0.068379 7.87481 3.81875 5.42011 0.003956 0.041313 0.068379 10.86021 3.81875 3.90209 -0.003956 0.041313 -0.068379 20.49775 5.11922 6.09119 0.042280 0.038676 0.083094 17.84428 5.11922 3.09204 -0.042280 0.038676 -0.083094 8.04078 2.97817 3.16153 -0.042280 -0.038676 -0.083094 10.69424 2.97817 6.16067 0.042280 -0.038676 0.083094 20.60503 6.68306 4.22357 0.097464 0.035872 -0.070057 17.73700 6.68306 4.95966 -0.097464 0.035872 0.070057 7.93350 1.41433 5.02915 -0.097464 -0.035872 0.070057 10.80153 1.41433 4.29305 0.097464 -0.035872 -0.070057 20.14700 1.40294 8.99821 -0.008458 -0.028463 -0.047955 18.19503 1.40294 0.18502 0.008458 -0.028463 0.047955 8.39153 6.69445 0.25450 0.008458 0.028463 0.047955 10.34350 6.69445 9.06769 -0.008458 0.028463 -0.047955 21.03674 3.00813 1.37507 -0.079030 0.029719 0.021991 17.30529 3.00813 7.80817 0.079030 0.029719 -0.021991 7.50179 5.08926 7.87765 0.079030 -0.029719 -0.021991 11.23323 5.08926 1.44455 -0.079030 -0.029719 0.021991 22.55442 5.43351 4.84554 -0.033073 0.058875 -0.011332 15.78761 5.43351 4.33769 0.033073 0.058875 0.011332 5.98410 2.66388 4.40717 0.033073 -0.058875 0.011332 12.75092 2.66388 4.91502 -0.033073 -0.058875 -0.011332 3.40962 2.68203 0.12880 -0.046101 0.022854 -0.009211 15.32540 2.68203 9.19339 0.046101 0.022854 0.009211 25.12891 5.41536 9.12391 0.046101 -0.022854 0.009211 13.21312 5.41536 0.05932 -0.046101 -0.022854 -0.009211 0.78301 0.00000 2.19375 -0.022331 -0.000000 0.018434 17.95201 0.00000 7.12845 0.022331 -0.000000 -0.018434 9.79616 0.00000 6.67470 0.042219 -0.000000 -0.031838 8.93886 0.00000 2.64749 -0.042219 -0.000000 0.031838 3.54065 2.83539 6.12324 0.093309 -0.063271 0.046222 15.19437 2.83539 3.19896 -0.093309 -0.063271 -0.046222 24.99787 5.26200 3.12947 -0.093309 0.063271 -0.046222 13.34416 5.26200 6.05376 0.093309 0.063271 0.046222 20.03662 5.85507 1.48488 -0.046572 -0.067980 -0.032807 18.30541 5.85507 7.69835 0.046572 -0.067980 0.032807 8.50191 2.24232 7.76783 0.046572 0.067980 0.032807 10.23312 2.24232 1.55436 -0.046572 0.067980 -0.032807 19.44471 2.17830 6.20097 -0.020509 -0.029746 -0.019932 18.89732 2.17830 2.98227 0.020509 -0.029746 0.019932 9.09382 5.91909 3.05175 0.020509 0.029746 0.019932 9.64120 5.91909 6.27045 -0.020509 0.029746 -0.019932 3.55211 2.98815 3.20893 0.021002 0.025854 -0.008616 15.18291 2.98815 6.11327 -0.021002 0.025854 0.008616 24.98642 5.10924 6.04379 -0.021002 -0.025854 0.008616 13.35561 5.10924 3.13945 0.021002 -0.025854 -0.008616 12.07212 0.00000 7.89537 -0.030087 -0.000000 0.005621 6.66290 0.00000 1.42682 0.030087 -0.000000 -0.005621 1.77223 0.00000 2.10975 -0.023226 -0.000000 -0.078886 16.96280 0.00000 7.21244 0.023226 -0.000000 0.078886 0.66288 0.00000 3.16830 -0.032663 -0.000000 -0.115230 18.07214 0.00000 6.15389 0.032663 -0.000000 0.115230 10.73268 0.00000 7.03934 0.028638 -0.000000 0.046875 8.00235 0.00000 2.28285 -0.028638 -0.000000 -0.046875 9.24514 0.00000 7.47602 -0.011103 -0.000000 0.022373 9.48988 0.00000 1.84618 0.011103 -0.000000 -0.022373 4.18354 2.48008 6.81529 -0.062905 0.024417 -0.040169 14.55148 2.48008 2.50691 0.062905 0.024417 0.040169 24.35499 5.61731 2.43742 0.062905 -0.024417 0.040169 13.98705 5.61731 6.74581 -0.062905 -0.024417 -0.040169 2.98806 2.06568 5.85265 0.033013 -0.014066 -0.013354 15.74697 2.06568 3.46954 -0.033013 -0.014066 0.013354 25.55047 6.03171 3.40006 -0.033013 0.014066 0.013354 12.79156 6.03171 5.78317 0.033013 0.014066 -0.013354 20.99810 5.88223 1.24544 0.034678 0.003875 0.001622 17.34393 5.88223 7.93779 -0.034678 0.003875 -0.001622 7.54043 2.21517 8.00728 -0.034678 -0.003875 -0.001622 11.19460 2.21517 1.31492 0.034678 -0.003875 0.001622 19.97176 6.37467 2.31512 0.118000 -0.004533 0.050801 18.37027 6.37467 6.86811 -0.118000 -0.004533 -0.050801 8.56677 1.72273 6.93759 -0.118000 0.004533 -0.050801 10.16826 1.72273 2.38460 0.118000 0.004533 0.050801 20.27064 1.79288 5.84246 0.007603 0.028707 -0.034150 18.07139 1.79288 3.34077 -0.007603 0.028707 0.034150 8.26788 6.30451 3.41025 -0.007603 -0.028707 0.034150 10.46714 6.30451 5.91195 0.007603 -0.028707 -0.034150 19.15123 1.55407 6.89814 -0.004866 0.010974 -0.046454 19.19080 1.55407 2.28509 0.004866 0.010974 0.046454 9.38730 6.54333 2.35458 0.004866 -0.010974 0.046454 9.34772 6.54333 6.96762 -0.004866 -0.010974 -0.046454 3.68717 2.01411 3.11774 -0.012193 0.016984 -0.001339 15.04785 2.01411 6.20446 0.012193 0.016984 0.001339 24.85135 6.08328 6.13497 0.012193 -0.016984 0.001339 13.49068 6.08328 3.04826 -0.012193 -0.016984 -0.001339 22.32194 3.17054 2.57028 0.005807 0.016278 0.008219 16.02009 3.17054 6.61295 -0.005807 0.016278 -0.008219 6.21659 4.92685 6.68243 -0.005807 -0.016278 -0.008219 12.51844 4.92685 2.63976 0.005807 -0.016278 0.008219 13.01424 0.00000 7.58326 0.036031 -0.000000 0.004457 5.72078 0.00000 1.73893 -0.036031 -0.000000 -0.004457 12.06766 0.00000 8.87653 -0.024029 -0.000000 0.015492 6.66736 0.00000 0.44567 0.024029 -0.000000 -0.015492 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4596718929 eV energy without entropy= -688.4596718929 energy(sigma->0) = -688.45967189 d Force = 0.2053718E-01[ 0.132E-01, 0.279E-01] d Energy = 0.2064571E-01-0.109E-03 d Force =-0.2110037E+01[-0.212E+01,-0.210E+01] d Ewald = 0.1856472E+01-0.397E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020646 1 .order -0.020530 -0.027730 -0.013331 (g-gl).g = 0.714E-01 g.g = 0.716E-01 gl.gl = 0.778E-01 g(Force) = 0.693E-01 g(Stress)= 0.235E-02 ortho = 0.670E-02 gamma = 0.91861 trial = 0.35657 opt step = 0.65975 (harmonic = 0.68669) maximal distance =0.03118764 next E = -688.465410 (d E = -0.02638) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1389346E-01 (-0.7054716E+00) number of electron 559.9999970 magnetization augmentation part 35.1459741 magnetization free energy = -0.676039320670E+03 energy without entropy= -0.676039320670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1253522E-01 (-0.1539306E-01) number of electron 559.9999970 magnetization augmentation part 35.1536370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0069 1.0069 free energy = -0.676051855888E+03 energy without entropy= -0.676051855888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1176280E-02 (-0.3177866E-03) number of electron 559.9999970 magnetization augmentation part 35.1565016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5258 1.0359 2.0158 free energy = -0.676050679608E+03 energy without entropy= -0.676050679608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1296200E-03 (-0.2242698E-03) number of electron 559.9999970 magnetization augmentation part 35.1561103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4511 2.2862 1.0335 1.0335 free energy = -0.676050549988E+03 energy without entropy= -0.676050549988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4917951E-05 (-0.3603449E-04) number of electron 559.9999970 magnetization augmentation part 35.1554046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 2.4548 1.1444 1.1444 0.7985 free energy = -0.676050554906E+03 energy without entropy= -0.676050554906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.4718146E-05 (-0.6513869E-05) number of electron 559.9999970 magnetization augmentation part 35.1554046 magnetization free energy = -0.676050559625E+03 energy without entropy= -0.676050559625E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3379 2 -35.3379 3 -35.0352 4 -35.0352 5 -34.8719 6 -34.8719 7 -34.8719 8 -34.8719 9 -38.9707 10 -39.6045 11 -38.8669 12 -38.8669 13 -38.7953 14 -38.7953 15 -38.7953 16 -38.7953 17 -94.9319 18 -94.9319 19 -94.9319 20 -94.9319 21 -94.7692 22 -94.7692 23 -94.7692 24 -94.7692 25 -93.9011 26 -93.9011 27 -93.5380 28 -93.5380 29 -93.1883 30 -93.1883 31 -93.1883 32 -93.1883 33 -74.3157 34 -74.3157 35 -74.3157 36 -74.3157 37 -74.3876 38 -74.3876 39 -74.3876 40 -74.3876 41 -74.4481 42 -74.4481 43 -74.4481 44 -74.4481 45 -74.5881 46 -74.5881 47 -74.5881 48 -74.5881 49 -74.4606 50 -74.4606 51 -74.4606 52 -74.4606 53 -74.4267 54 -74.4266 55 -74.4267 56 -74.4266 57 -74.5466 58 -74.5466 59 -74.5466 60 -74.5466 61 -74.1290 62 -74.1291 63 -74.1290 64 -74.1291 65 -75.5869 66 -75.5869 67 -75.0438 68 -75.0438 69 -75.0889 70 -75.0889 71 -75.0889 72 -75.0889 73 -74.6775 74 -74.6775 75 -74.6775 76 -74.6775 77 -75.0538 78 -75.0538 79 -75.0538 80 -75.0538 81 -74.9081 82 -74.9081 83 -74.9081 84 -74.9081 85 -75.0364 86 -75.0364 87 -38.8164 88 -38.8164 89 -39.2890 90 -39.2890 91 -38.0146 92 -38.0146 93 -39.1528 94 -39.1528 95 -38.1572 96 -38.1572 97 -38.1572 98 -38.1572 99 -38.7398 100 -38.7398 101 -38.7398 102 -38.7398 103 -38.0160 104 -38.0160 105 -38.0160 106 -38.0160 107 -38.4642 108 -38.4642 109 -38.4642 110 -38.4642 111 -38.6884 112 -38.6884 113 -38.6884 114 -38.6884 115 -38.7230 116 -38.7230 117 -38.7230 118 -38.7230 119 -38.4691 120 -38.4691 121 -38.4691 122 -38.4691 123 -38.1121 124 -38.1121 125 -38.1121 126 -38.1121 127 -38.5092 128 -38.5092 129 -38.6706 130 -38.6706 E-fermi : -0.1862 XC(G=0): -8.6218 alpha+bet : -7.8507 Fermi energy: -0.1861870220 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0600 2.00000 2 -28.0600 2.00000 3 -27.7741 2.00000 4 -27.7740 2.00000 5 -27.6079 2.00000 6 -27.6078 2.00000 7 -27.6011 2.00000 8 -27.6010 2.00000 9 -23.4232 2.00000 10 -23.4137 2.00000 11 -23.3560 2.00000 12 -23.3532 2.00000 13 -23.1740 2.00000 14 -23.1669 2.00000 15 -23.1163 2.00000 16 -23.1104 2.00000 17 -20.2924 2.00000 18 -20.2810 2.00000 19 -20.0247 2.00000 20 -20.0059 2.00000 21 -19.7964 2.00000 22 -19.7919 2.00000 23 -19.7847 2.00000 24 -19.7654 2.00000 25 -19.7146 2.00000 26 -19.7020 2.00000 27 -19.6966 2.00000 28 -19.6809 2.00000 29 -19.5943 2.00000 30 -19.5921 2.00000 31 -19.5764 2.00000 32 -19.5739 2.00000 33 -19.5463 2.00000 34 -19.5430 2.00000 35 -19.4805 2.00000 36 -19.4570 2.00000 37 -19.3281 2.00000 38 -19.3205 2.00000 39 -19.2312 2.00000 40 -19.2101 2.00000 41 -19.1645 2.00000 42 -19.1634 2.00000 43 -19.1296 2.00000 44 -19.1233 2.00000 45 -19.1201 2.00000 46 -19.1120 2.00000 47 -19.0947 2.00000 48 -19.0886 2.00000 49 -19.0617 2.00000 50 -19.0286 2.00000 51 -19.0169 2.00000 52 -18.9814 2.00000 53 -18.9610 2.00000 54 -18.9512 2.00000 55 -18.9229 2.00000 56 -18.9208 2.00000 57 -18.9140 2.00000 58 -18.9120 2.00000 59 -18.8917 2.00000 60 -18.8641 2.00000 61 -18.8504 2.00000 62 -18.8064 2.00000 63 -13.5784 2.00000 64 -13.5771 2.00000 65 -13.0849 2.00000 66 -13.0847 2.00000 67 -12.9466 2.00000 68 -12.9442 2.00000 69 -12.8123 2.00000 70 -12.8107 2.00000 71 -11.5798 2.00000 72 -11.5796 2.00000 73 -11.5580 2.00000 74 -11.5559 2.00000 75 -11.5350 2.00000 76 -11.5350 2.00000 77 -11.3163 2.00000 78 -11.3153 2.00000 79 -11.2771 2.00000 80 -11.2729 2.00000 81 -11.2680 2.00000 82 -11.2666 2.00000 83 -11.2014 2.00000 84 -11.1941 2.00000 85 -11.1589 2.00000 86 -11.1532 2.00000 87 -11.1236 2.00000 88 -11.1216 2.00000 89 -11.1058 2.00000 90 -11.1055 2.00000 91 -11.1039 2.00000 92 -11.1013 2.00000 93 -11.0885 2.00000 94 -11.0879 2.00000 95 -9.4836 2.00000 96 -9.3006 2.00000 97 -9.2454 2.00000 98 -9.1725 2.00000 99 -9.0627 2.00000 100 -8.8785 2.00000 101 -8.8552 2.00000 102 -8.7250 2.00000 103 -8.1109 2.00000 104 -8.0838 2.00000 105 -7.9287 2.00000 106 -7.9012 2.00000 107 -7.7888 2.00000 108 -7.7288 2.00000 109 -7.7118 2.00000 110 -7.6949 2.00000 111 -7.6078 2.00000 112 -7.5731 2.00000 113 -7.5341 2.00000 114 -7.5287 2.00000 115 -7.5135 2.00000 116 -7.4831 2.00000 117 -7.4628 2.00000 118 -7.4142 2.00000 119 -7.3572 2.00000 120 -7.3534 2.00000 121 -7.3043 2.00000 122 -7.2823 2.00000 123 -7.2082 2.00000 124 -7.0688 2.00000 125 -7.0168 2.00000 126 -7.0032 2.00000 127 -6.9873 2.00000 128 -6.9345 2.00000 129 -6.8237 2.00000 130 -6.7527 2.00000 131 -6.6343 2.00000 132 -6.6155 2.00000 133 -6.6062 2.00000 134 -6.5884 2.00000 135 -6.5642 2.00000 136 -6.5007 2.00000 137 -6.4446 2.00000 138 -6.3761 2.00000 139 -6.3388 2.00000 140 -6.2610 2.00000 141 -6.2476 2.00000 142 -6.2120 2.00000 143 -6.1348 2.00000 144 -6.1241 2.00000 145 -6.0057 2.00000 146 -5.9868 2.00000 147 -5.8240 2.00000 148 -5.7818 2.00000 149 -5.4741 2.00000 150 -5.4593 2.00000 151 -5.3326 2.00000 152 -5.2978 2.00000 153 -5.2922 2.00000 154 -5.2461 2.00000 155 -4.9436 2.00000 156 -4.8738 2.00000 157 -4.8478 2.00000 158 -4.6831 2.00000 159 -4.6505 2.00000 160 -4.6402 2.00000 161 -4.6050 2.00000 162 -4.4475 2.00000 163 -4.4267 2.00000 164 -4.3819 2.00000 165 -4.2309 2.00000 166 -4.2270 2.00000 167 -4.0716 2.00000 168 -4.0340 2.00000 169 -3.8477 2.00000 170 -3.6979 2.00000 171 -3.6498 2.00000 172 -3.6442 2.00000 173 -3.5417 2.00000 174 -3.5139 2.00000 175 -3.5047 2.00000 176 -3.4953 2.00000 177 -3.4678 2.00000 178 -3.4407 2.00000 179 -3.4138 2.00000 180 -3.4105 2.00000 181 -3.3913 2.00000 182 -3.3268 2.00000 183 -3.2824 2.00000 184 -3.2795 2.00000 185 -3.2688 2.00000 186 -3.2398 2.00000 187 -3.1942 2.00000 188 -3.1322 2.00000 189 -3.1265 2.00000 190 -3.0913 2.00000 191 -3.0361 2.00000 192 -3.0175 2.00000 193 -3.0104 2.00000 194 -2.9928 2.00000 195 -2.9648 2.00000 196 -2.9106 2.00000 197 -2.8696 2.00000 198 -2.8573 2.00000 199 -2.8232 2.00000 200 -2.7863 2.00000 201 -2.7800 2.00000 202 -2.6956 2.00000 203 -2.6312 2.00000 204 -2.6247 2.00000 205 -2.6130 2.00000 206 -2.5731 2.00000 207 -2.5674 2.00000 208 -2.5131 2.00000 209 -2.4789 2.00000 210 -2.4272 2.00000 211 -2.3827 2.00000 212 -2.3361 2.00000 213 -2.3100 2.00000 214 -2.2841 2.00000 215 -2.2284 2.00000 216 -2.2170 2.00000 217 -2.1552 2.00000 218 -2.1443 2.00000 219 -2.0289 2.00000 220 -2.0069 2.00000 221 -1.9938 2.00000 222 -1.9359 2.00000 223 -1.8635 2.00000 224 -1.8258 2.00000 225 -1.8065 2.00000 226 -1.7819 2.00000 227 -1.7810 2.00000 228 -1.7308 2.00000 229 -1.6917 2.00000 230 -1.6851 2.00000 231 -1.6529 2.00000 232 -1.6245 2.00000 233 -1.6005 2.00000 234 -1.5986 2.00000 235 -1.5574 2.00000 236 -1.5252 2.00000 237 -1.4628 2.00000 238 -1.4047 2.00000 239 -1.3961 2.00000 240 -1.3773 2.00000 241 -1.3441 2.00000 242 -1.3439 2.00000 243 -1.2604 2.00000 244 -1.2575 2.00000 245 -1.2102 2.00000 246 -1.1530 2.00000 247 -1.1524 2.00000 248 -1.1372 2.00000 249 -1.0982 2.00000 250 -1.0951 2.00000 251 -1.0529 2.00000 252 -1.0298 2.00000 253 -1.0229 2.00000 254 -1.0133 2.00000 255 -0.9782 2.00000 256 -0.9642 2.00000 257 -0.9600 2.00000 258 -0.9483 2.00000 259 -0.9442 2.00000 260 -0.9104 2.00000 261 -0.9075 2.00000 262 -0.9037 2.00000 263 -0.8925 2.00000 264 -0.8582 2.00000 265 -0.8411 2.00000 266 -0.8395 2.00000 267 -0.8098 2.00000 268 -0.8047 2.00000 269 -0.7761 2.00000 270 -0.7695 2.00000 271 -0.7528 2.00000 272 -0.7514 2.00000 273 -0.7094 2.00000 274 -0.6963 2.00000 275 -0.6325 2.00000 276 -0.6206 2.00000 277 -0.6167 2.00000 278 -0.5992 2.00000 279 -0.4598 2.00000 280 -0.4418 2.00000 281 4.5558 0.00000 282 5.6033 0.00000 283 5.8222 0.00000 284 6.2340 0.00000 285 6.3962 0.00000 286 6.5109 0.00000 287 6.5208 0.00000 288 6.6585 0.00000 289 6.6793 0.00000 290 6.7417 0.00000 291 6.9916 0.00000 292 7.0190 0.00000 293 7.0577 0.00000 294 7.1544 0.00000 295 7.2330 0.00000 296 7.2816 0.00000 297 7.3646 0.00000 298 7.4041 0.00000 299 7.4595 0.00000 300 7.5422 0.00000 301 7.6697 0.00000 302 7.6796 0.00000 303 7.7184 0.00000 304 7.7259 0.00000 305 7.7545 0.00000 306 7.8247 0.00000 307 7.8377 0.00000 308 7.8537 0.00000 309 7.9130 0.00000 310 7.9579 0.00000 311 7.9900 0.00000 312 7.9905 0.00000 313 8.0398 0.00000 314 8.0875 0.00000 315 8.1319 0.00000 316 8.1405 0.00000 317 8.1731 0.00000 318 8.1804 0.00000 319 8.1975 0.00000 320 8.2364 0.00000 321 8.2492 0.00000 322 8.2530 0.00000 323 8.3296 0.00000 324 8.3475 0.00000 325 8.4101 0.00000 326 8.4444 0.00000 327 8.4912 0.00000 328 8.5053 0.00000 329 8.5196 0.00000 330 8.6196 0.00000 331 8.6535 0.00000 332 8.6838 0.00000 333 8.6855 0.00000 334 8.7034 0.00000 335 8.7587 0.00000 336 8.7734 0.00000 337 8.7861 0.00000 338 8.7892 0.00000 339 8.8054 0.00000 340 8.8090 0.00000 341 8.8937 0.00000 342 8.9070 0.00000 343 8.9176 0.00000 344 8.9984 0.00000 345 9.0199 0.00000 346 9.0417 0.00000 347 9.0471 0.00000 348 9.0583 0.00000 349 9.0612 0.00000 350 9.1033 0.00000 351 9.1610 0.00000 352 9.2392 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0600 2.00000 2 -28.0600 2.00000 3 -27.7741 2.00000 4 -27.7740 2.00000 5 -27.6079 2.00000 6 -27.6079 2.00000 7 -27.6010 2.00000 8 -27.6010 2.00000 9 -23.4224 2.00000 10 -23.4146 2.00000 11 -23.3568 2.00000 12 -23.3523 2.00000 13 -23.1745 2.00000 14 -23.1663 2.00000 15 -23.1156 2.00000 16 -23.1110 2.00000 17 -20.2924 2.00000 18 -20.2809 2.00000 19 -20.0246 2.00000 20 -20.0060 2.00000 21 -19.7973 2.00000 22 -19.7943 2.00000 23 -19.7799 2.00000 24 -19.7664 2.00000 25 -19.7125 2.00000 26 -19.7089 2.00000 27 -19.6888 2.00000 28 -19.6833 2.00000 29 -19.5955 2.00000 30 -19.5950 2.00000 31 -19.5785 2.00000 32 -19.5740 2.00000 33 -19.5433 2.00000 34 -19.5408 2.00000 35 -19.4796 2.00000 36 -19.4578 2.00000 37 -19.3296 2.00000 38 -19.3180 2.00000 39 -19.2297 2.00000 40 -19.2155 2.00000 41 -19.1699 2.00000 42 -19.1576 2.00000 43 -19.1289 2.00000 44 -19.1204 2.00000 45 -19.1200 2.00000 46 -19.1143 2.00000 47 -19.1010 2.00000 48 -19.0830 2.00000 49 -19.0551 2.00000 50 -19.0284 2.00000 51 -19.0218 2.00000 52 -18.9822 2.00000 53 -18.9619 2.00000 54 -18.9507 2.00000 55 -18.9225 2.00000 56 -18.9208 2.00000 57 -18.9146 2.00000 58 -18.9102 2.00000 59 -18.8920 2.00000 60 -18.8641 2.00000 61 -18.8509 2.00000 62 -18.8064 2.00000 63 -13.5778 2.00000 64 -13.5777 2.00000 65 -13.0852 2.00000 66 -13.0844 2.00000 67 -12.9458 2.00000 68 -12.9450 2.00000 69 -12.8118 2.00000 70 -12.8111 2.00000 71 -11.5801 2.00000 72 -11.5795 2.00000 73 -11.5573 2.00000 74 -11.5565 2.00000 75 -11.5351 2.00000 76 -11.5350 2.00000 77 -11.3158 2.00000 78 -11.3158 2.00000 79 -11.2762 2.00000 80 -11.2754 2.00000 81 -11.2672 2.00000 82 -11.2666 2.00000 83 -11.1980 2.00000 84 -11.1978 2.00000 85 -11.1559 2.00000 86 -11.1557 2.00000 87 -11.1227 2.00000 88 -11.1226 2.00000 89 -11.1062 2.00000 90 -11.1055 2.00000 91 -11.1028 2.00000 92 -11.1025 2.00000 93 -11.0883 2.00000 94 -11.0882 2.00000 95 -9.4483 2.00000 96 -9.3848 2.00000 97 -9.2088 2.00000 98 -9.1390 2.00000 99 -9.0453 2.00000 100 -8.9475 2.00000 101 -8.8128 2.00000 102 -8.7416 2.00000 103 -8.1108 2.00000 104 -8.0849 2.00000 105 -7.9274 2.00000 106 -7.8996 2.00000 107 -7.7823 2.00000 108 -7.7377 2.00000 109 -7.7073 2.00000 110 -7.7000 2.00000 111 -7.5905 2.00000 112 -7.5882 2.00000 113 -7.5330 2.00000 114 -7.5293 2.00000 115 -7.4878 2.00000 116 -7.4852 2.00000 117 -7.4355 2.00000 118 -7.4263 2.00000 119 -7.3779 2.00000 120 -7.3549 2.00000 121 -7.3068 2.00000 122 -7.2277 2.00000 123 -7.2130 2.00000 124 -7.1263 2.00000 125 -7.0655 2.00000 126 -7.0165 2.00000 127 -7.0023 2.00000 128 -6.9386 2.00000 129 -6.7314 2.00000 130 -6.7105 2.00000 131 -6.6975 2.00000 132 -6.6453 2.00000 133 -6.5828 2.00000 134 -6.5641 2.00000 135 -6.5320 2.00000 136 -6.4903 2.00000 137 -6.4729 2.00000 138 -6.4208 2.00000 139 -6.3219 2.00000 140 -6.2756 2.00000 141 -6.2270 2.00000 142 -6.2231 2.00000 143 -6.1281 2.00000 144 -6.1266 2.00000 145 -6.0092 2.00000 146 -5.9798 2.00000 147 -5.8179 2.00000 148 -5.7900 2.00000 149 -5.4648 2.00000 150 -5.4597 2.00000 151 -5.3317 2.00000 152 -5.3076 2.00000 153 -5.2970 2.00000 154 -5.2500 2.00000 155 -4.8990 2.00000 156 -4.8908 2.00000 157 -4.8156 2.00000 158 -4.7495 2.00000 159 -4.6606 2.00000 160 -4.6250 2.00000 161 -4.5635 2.00000 162 -4.4572 2.00000 163 -4.4365 2.00000 164 -4.3905 2.00000 165 -4.2403 2.00000 166 -4.2224 2.00000 167 -4.0762 2.00000 168 -4.0286 2.00000 169 -3.8583 2.00000 170 -3.7039 2.00000 171 -3.6369 2.00000 172 -3.6319 2.00000 173 -3.5503 2.00000 174 -3.5256 2.00000 175 -3.5096 2.00000 176 -3.5062 2.00000 177 -3.4497 2.00000 178 -3.4447 2.00000 179 -3.4362 2.00000 180 -3.4359 2.00000 181 -3.3683 2.00000 182 -3.3468 2.00000 183 -3.2866 2.00000 184 -3.2550 2.00000 185 -3.2239 2.00000 186 -3.2127 2.00000 187 -3.1833 2.00000 188 -3.1531 2.00000 189 -3.1261 2.00000 190 -3.1157 2.00000 191 -3.0358 2.00000 192 -3.0312 2.00000 193 -3.0056 2.00000 194 -2.9595 2.00000 195 -2.9512 2.00000 196 -2.9271 2.00000 197 -2.9022 2.00000 198 -2.8915 2.00000 199 -2.8316 2.00000 200 -2.7864 2.00000 201 -2.7167 2.00000 202 -2.7000 2.00000 203 -2.6275 2.00000 204 -2.6210 2.00000 205 -2.6028 2.00000 206 -2.5943 2.00000 207 -2.5357 2.00000 208 -2.5185 2.00000 209 -2.4775 2.00000 210 -2.4368 2.00000 211 -2.3661 2.00000 212 -2.3623 2.00000 213 -2.2888 2.00000 214 -2.2764 2.00000 215 -2.2329 2.00000 216 -2.2062 2.00000 217 -2.1774 2.00000 218 -2.1585 2.00000 219 -2.0304 2.00000 220 -2.0079 2.00000 221 -1.9870 2.00000 222 -1.9772 2.00000 223 -1.8476 2.00000 224 -1.8159 2.00000 225 -1.7920 2.00000 226 -1.7761 2.00000 227 -1.7545 2.00000 228 -1.7161 2.00000 229 -1.7143 2.00000 230 -1.6889 2.00000 231 -1.6545 2.00000 232 -1.6456 2.00000 233 -1.6194 2.00000 234 -1.5517 2.00000 235 -1.5506 2.00000 236 -1.5287 2.00000 237 -1.4955 2.00000 238 -1.4179 2.00000 239 -1.3788 2.00000 240 -1.3733 2.00000 241 -1.3417 2.00000 242 -1.3386 2.00000 243 -1.2723 2.00000 244 -1.2688 2.00000 245 -1.2336 2.00000 246 -1.1606 2.00000 247 -1.1330 2.00000 248 -1.1143 2.00000 249 -1.0911 2.00000 250 -1.0798 2.00000 251 -1.0757 2.00000 252 -1.0419 2.00000 253 -1.0265 2.00000 254 -1.0093 2.00000 255 -0.9946 2.00000 256 -0.9692 2.00000 257 -0.9558 2.00000 258 -0.9367 2.00000 259 -0.9209 2.00000 260 -0.9141 2.00000 261 -0.9083 2.00000 262 -0.9002 2.00000 263 -0.8794 2.00000 264 -0.8660 2.00000 265 -0.8341 2.00000 266 -0.8313 2.00000 267 -0.8195 2.00000 268 -0.7993 2.00000 269 -0.7861 2.00000 270 -0.7850 2.00000 271 -0.7444 2.00000 272 -0.7372 2.00000 273 -0.7279 2.00000 274 -0.7141 2.00000 275 -0.6555 2.00000 276 -0.6256 2.00000 277 -0.6165 2.00000 278 -0.5560 2.00000 279 -0.4647 2.00000 280 -0.4524 2.00000 281 4.8686 0.00000 282 5.0893 0.00000 283 5.9518 0.00000 284 6.1184 0.00000 285 6.3625 0.00000 286 6.4782 0.00000 287 6.5297 0.00000 288 6.6323 0.00000 289 6.7760 0.00000 290 6.8786 0.00000 291 6.9978 0.00000 292 7.0739 0.00000 293 7.2021 0.00000 294 7.2071 0.00000 295 7.2610 0.00000 296 7.3209 0.00000 297 7.3570 0.00000 298 7.4556 0.00000 299 7.4812 0.00000 300 7.5253 0.00000 301 7.5870 0.00000 302 7.6181 0.00000 303 7.6668 0.00000 304 7.6877 0.00000 305 7.7288 0.00000 306 7.7941 0.00000 307 7.8446 0.00000 308 7.8974 0.00000 309 7.9305 0.00000 310 7.9472 0.00000 311 7.9565 0.00000 312 7.9970 0.00000 313 8.0277 0.00000 314 8.0540 0.00000 315 8.0730 0.00000 316 8.1374 0.00000 317 8.1410 0.00000 318 8.1837 0.00000 319 8.2093 0.00000 320 8.2257 0.00000 321 8.2565 0.00000 322 8.2741 0.00000 323 8.3797 0.00000 324 8.4034 0.00000 325 8.4173 0.00000 326 8.4427 0.00000 327 8.4551 0.00000 328 8.4834 0.00000 329 8.5175 0.00000 330 8.5586 0.00000 331 8.5971 0.00000 332 8.6230 0.00000 333 8.6823 0.00000 334 8.6839 0.00000 335 8.7167 0.00000 336 8.7462 0.00000 337 8.7587 0.00000 338 8.8027 0.00000 339 8.8493 0.00000 340 8.8710 0.00000 341 8.9047 0.00000 342 8.9055 0.00000 343 8.9568 0.00000 344 8.9929 0.00000 345 9.0244 0.00000 346 9.0408 0.00000 347 9.0527 0.00000 348 9.1083 0.00000 349 9.1209 0.00000 350 9.1453 0.00000 351 9.1803 0.00000 352 9.1975 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0600 2.00000 2 -28.0600 2.00000 3 -27.7741 2.00000 4 -27.7740 2.00000 5 -27.6079 2.00000 6 -27.6078 2.00000 7 -27.6011 2.00000 8 -27.6010 2.00000 9 -23.4215 2.00000 10 -23.4154 2.00000 11 -23.3579 2.00000 12 -23.3514 2.00000 13 -23.1751 2.00000 14 -23.1658 2.00000 15 -23.1151 2.00000 16 -23.1116 2.00000 17 -20.2924 2.00000 18 -20.2810 2.00000 19 -20.0245 2.00000 20 -20.0058 2.00000 21 -19.7990 2.00000 22 -19.7945 2.00000 23 -19.7762 2.00000 24 -19.7686 2.00000 25 -19.7184 2.00000 26 -19.7028 2.00000 27 -19.6865 2.00000 28 -19.6853 2.00000 29 -19.6022 2.00000 30 -19.5915 2.00000 31 -19.5799 2.00000 32 -19.5720 2.00000 33 -19.5443 2.00000 34 -19.5380 2.00000 35 -19.4790 2.00000 36 -19.4585 2.00000 37 -19.3309 2.00000 38 -19.3158 2.00000 39 -19.2273 2.00000 40 -19.2200 2.00000 41 -19.1777 2.00000 42 -19.1498 2.00000 43 -19.1263 2.00000 44 -19.1247 2.00000 45 -19.1161 2.00000 46 -19.1150 2.00000 47 -19.1088 2.00000 48 -19.0736 2.00000 49 -19.0513 2.00000 50 -19.0288 2.00000 51 -19.0283 2.00000 52 -18.9828 2.00000 53 -18.9625 2.00000 54 -18.9501 2.00000 55 -18.9210 2.00000 56 -18.9208 2.00000 57 -18.9148 2.00000 58 -18.9090 2.00000 59 -18.8931 2.00000 60 -18.8644 2.00000 61 -18.8514 2.00000 62 -18.8063 2.00000 63 -13.5782 2.00000 64 -13.5773 2.00000 65 -13.0854 2.00000 66 -13.0841 2.00000 67 -12.9459 2.00000 68 -12.9449 2.00000 69 -12.8128 2.00000 70 -12.8100 2.00000 71 -11.5803 2.00000 72 -11.5794 2.00000 73 -11.5570 2.00000 74 -11.5568 2.00000 75 -11.5351 2.00000 76 -11.5349 2.00000 77 -11.3163 2.00000 78 -11.3153 2.00000 79 -11.2762 2.00000 80 -11.2743 2.00000 81 -11.2677 2.00000 82 -11.2675 2.00000 83 -11.2018 2.00000 84 -11.1934 2.00000 85 -11.1583 2.00000 86 -11.1546 2.00000 87 -11.1240 2.00000 88 -11.1211 2.00000 89 -11.1060 2.00000 90 -11.1050 2.00000 91 -11.1050 2.00000 92 -11.1008 2.00000 93 -11.0884 2.00000 94 -11.0883 2.00000 95 -9.4869 2.00000 96 -9.2863 2.00000 97 -9.2246 2.00000 98 -9.1383 2.00000 99 -9.0936 2.00000 100 -8.9277 2.00000 101 -8.9074 2.00000 102 -8.6543 2.00000 103 -8.1104 2.00000 104 -8.0900 2.00000 105 -7.9310 2.00000 106 -7.8978 2.00000 107 -7.7770 2.00000 108 -7.7434 2.00000 109 -7.7192 2.00000 110 -7.6885 2.00000 111 -7.6256 2.00000 112 -7.5388 2.00000 113 -7.5367 2.00000 114 -7.5309 2.00000 115 -7.4792 2.00000 116 -7.4653 2.00000 117 -7.4539 2.00000 118 -7.4387 2.00000 119 -7.3663 2.00000 120 -7.3556 2.00000 121 -7.3084 2.00000 122 -7.2546 2.00000 123 -7.2517 2.00000 124 -7.0711 2.00000 125 -7.0659 2.00000 126 -7.0263 2.00000 127 -6.9865 2.00000 128 -6.9030 2.00000 129 -6.8276 2.00000 130 -6.7680 2.00000 131 -6.6156 2.00000 132 -6.6035 2.00000 133 -6.5895 2.00000 134 -6.5420 2.00000 135 -6.5227 2.00000 136 -6.5046 2.00000 137 -6.4702 2.00000 138 -6.4572 2.00000 139 -6.3349 2.00000 140 -6.2598 2.00000 141 -6.2319 2.00000 142 -6.2111 2.00000 143 -6.1389 2.00000 144 -6.1209 2.00000 145 -6.0174 2.00000 146 -5.9687 2.00000 147 -5.8122 2.00000 148 -5.7984 2.00000 149 -5.4598 2.00000 150 -5.4516 2.00000 151 -5.3622 2.00000 152 -5.3352 2.00000 153 -5.2497 2.00000 154 -5.2466 2.00000 155 -4.9235 2.00000 156 -4.8694 2.00000 157 -4.7851 2.00000 158 -4.7457 2.00000 159 -4.7161 2.00000 160 -4.5902 2.00000 161 -4.5467 2.00000 162 -4.5194 2.00000 163 -4.4072 2.00000 164 -4.3926 2.00000 165 -4.2530 2.00000 166 -4.2195 2.00000 167 -4.0693 2.00000 168 -4.0282 2.00000 169 -3.8669 2.00000 170 -3.6812 2.00000 171 -3.6460 2.00000 172 -3.6452 2.00000 173 -3.5469 2.00000 174 -3.5328 2.00000 175 -3.5308 2.00000 176 -3.4693 2.00000 177 -3.4539 2.00000 178 -3.4514 2.00000 179 -3.4409 2.00000 180 -3.4310 2.00000 181 -3.3790 2.00000 182 -3.3514 2.00000 183 -3.2657 2.00000 184 -3.2653 2.00000 185 -3.2597 2.00000 186 -3.2055 2.00000 187 -3.1673 2.00000 188 -3.1517 2.00000 189 -3.1311 2.00000 190 -3.0999 2.00000 191 -3.0275 2.00000 192 -3.0201 2.00000 193 -2.9989 2.00000 194 -2.9716 2.00000 195 -2.9446 2.00000 196 -2.9426 2.00000 197 -2.9073 2.00000 198 -2.8797 2.00000 199 -2.7891 2.00000 200 -2.7890 2.00000 201 -2.7171 2.00000 202 -2.6695 2.00000 203 -2.6358 2.00000 204 -2.6225 2.00000 205 -2.6149 2.00000 206 -2.6063 2.00000 207 -2.5789 2.00000 208 -2.4888 2.00000 209 -2.4704 2.00000 210 -2.4450 2.00000 211 -2.4011 2.00000 212 -2.3365 2.00000 213 -2.2758 2.00000 214 -2.2646 2.00000 215 -2.2519 2.00000 216 -2.2060 2.00000 217 -2.1708 2.00000 218 -2.1499 2.00000 219 -2.0478 2.00000 220 -2.0258 2.00000 221 -1.9976 2.00000 222 -1.9111 2.00000 223 -1.8614 2.00000 224 -1.8480 2.00000 225 -1.8175 2.00000 226 -1.7623 2.00000 227 -1.7557 2.00000 228 -1.7334 2.00000 229 -1.7228 2.00000 230 -1.6866 2.00000 231 -1.6503 2.00000 232 -1.6172 2.00000 233 -1.6094 2.00000 234 -1.5552 2.00000 235 -1.5488 2.00000 236 -1.5231 2.00000 237 -1.4944 2.00000 238 -1.4218 2.00000 239 -1.3729 2.00000 240 -1.3515 2.00000 241 -1.3512 2.00000 242 -1.3488 2.00000 243 -1.3195 2.00000 244 -1.2558 2.00000 245 -1.2536 2.00000 246 -1.1587 2.00000 247 -1.1277 2.00000 248 -1.1138 2.00000 249 -1.0968 2.00000 250 -1.0849 2.00000 251 -1.0305 2.00000 252 -1.0295 2.00000 253 -1.0222 2.00000 254 -1.0044 2.00000 255 -0.9796 2.00000 256 -0.9654 2.00000 257 -0.9623 2.00000 258 -0.9348 2.00000 259 -0.9198 2.00000 260 -0.9175 2.00000 261 -0.9127 2.00000 262 -0.9123 2.00000 263 -0.9059 2.00000 264 -0.8508 2.00000 265 -0.8467 2.00000 266 -0.8331 2.00000 267 -0.8216 2.00000 268 -0.8100 2.00000 269 -0.7984 2.00000 270 -0.7602 2.00000 271 -0.7490 2.00000 272 -0.7487 2.00000 273 -0.7149 2.00000 274 -0.7146 2.00000 275 -0.6609 2.00000 276 -0.6348 2.00000 277 -0.6170 2.00000 278 -0.5519 2.00000 279 -0.4567 2.00000 280 -0.4505 2.00000 281 5.0358 0.00000 282 5.2937 0.00000 283 5.3382 0.00000 284 6.0714 0.00000 285 6.3227 0.00000 286 6.4935 0.00000 287 6.6951 0.00000 288 6.7625 0.00000 289 6.7756 0.00000 290 6.8473 0.00000 291 7.0745 0.00000 292 7.1077 0.00000 293 7.2362 0.00000 294 7.2761 0.00000 295 7.2874 0.00000 296 7.3445 0.00000 297 7.3883 0.00000 298 7.4300 0.00000 299 7.4618 0.00000 300 7.4882 0.00000 301 7.5037 0.00000 302 7.6452 0.00000 303 7.6837 0.00000 304 7.7774 0.00000 305 7.7835 0.00000 306 7.8147 0.00000 307 7.8172 0.00000 308 7.8196 0.00000 309 7.9006 0.00000 310 7.9279 0.00000 311 7.9559 0.00000 312 7.9789 0.00000 313 8.0032 0.00000 314 8.0111 0.00000 315 8.1113 0.00000 316 8.1166 0.00000 317 8.1695 0.00000 318 8.1735 0.00000 319 8.2042 0.00000 320 8.2592 0.00000 321 8.2729 0.00000 322 8.3182 0.00000 323 8.3448 0.00000 324 8.3619 0.00000 325 8.4220 0.00000 326 8.4403 0.00000 327 8.4583 0.00000 328 8.5160 0.00000 329 8.5563 0.00000 330 8.5590 0.00000 331 8.5791 0.00000 332 8.5950 0.00000 333 8.6329 0.00000 334 8.6866 0.00000 335 8.6889 0.00000 336 8.7066 0.00000 337 8.7678 0.00000 338 8.7844 0.00000 339 8.8044 0.00000 340 8.8432 0.00000 341 8.8467 0.00000 342 8.9015 0.00000 343 8.9094 0.00000 344 8.9728 0.00000 345 9.0007 0.00000 346 9.0018 0.00000 347 9.0032 0.00000 348 9.1140 0.00000 349 9.1564 0.00000 350 9.1728 0.00000 351 9.1764 0.00000 352 9.2229 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0600 2.00000 2 -28.0600 2.00000 3 -27.7741 2.00000 4 -27.7740 2.00000 5 -27.6079 2.00000 6 -27.6078 2.00000 7 -27.6011 2.00000 8 -27.6010 2.00000 9 -23.4228 2.00000 10 -23.4133 2.00000 11 -23.3558 2.00000 12 -23.3530 2.00000 13 -23.1743 2.00000 14 -23.1672 2.00000 15 -23.1164 2.00000 16 -23.1105 2.00000 17 -20.2885 2.00000 18 -20.2848 2.00000 19 -20.0210 2.00000 20 -20.0098 2.00000 21 -19.8028 2.00000 22 -19.7994 2.00000 23 -19.7942 2.00000 24 -19.7434 2.00000 25 -19.7132 2.00000 26 -19.7046 2.00000 27 -19.7015 2.00000 28 -19.6617 2.00000 29 -19.5995 2.00000 30 -19.5915 2.00000 31 -19.5784 2.00000 32 -19.5752 2.00000 33 -19.5438 2.00000 34 -19.5423 2.00000 35 -19.5011 2.00000 36 -19.4356 2.00000 37 -19.3394 2.00000 38 -19.3063 2.00000 39 -19.2303 2.00000 40 -19.2087 2.00000 41 -19.1657 2.00000 42 -19.1634 2.00000 43 -19.1243 2.00000 44 -19.1230 2.00000 45 -19.1215 2.00000 46 -19.1121 2.00000 47 -19.0976 2.00000 48 -19.0865 2.00000 49 -19.0677 2.00000 50 -19.0286 2.00000 51 -19.0211 2.00000 52 -18.9826 2.00000 53 -18.9596 2.00000 54 -18.9506 2.00000 55 -18.9236 2.00000 56 -18.9201 2.00000 57 -18.9149 2.00000 58 -18.9115 2.00000 59 -18.8957 2.00000 60 -18.8626 2.00000 61 -18.8502 2.00000 62 -18.8066 2.00000 63 -13.5810 2.00000 64 -13.5803 2.00000 65 -13.0793 2.00000 66 -13.0783 2.00000 67 -12.9472 2.00000 68 -12.9446 2.00000 69 -12.8129 2.00000 70 -12.8095 2.00000 71 -11.5809 2.00000 72 -11.5800 2.00000 73 -11.5578 2.00000 74 -11.5566 2.00000 75 -11.5384 2.00000 76 -11.5379 2.00000 77 -11.3155 2.00000 78 -11.3145 2.00000 79 -11.2778 2.00000 80 -11.2733 2.00000 81 -11.2680 2.00000 82 -11.2664 2.00000 83 -11.2028 2.00000 84 -11.1949 2.00000 85 -11.1587 2.00000 86 -11.1529 2.00000 87 -11.1238 2.00000 88 -11.1213 2.00000 89 -11.1059 2.00000 90 -11.1054 2.00000 91 -11.1046 2.00000 92 -11.1011 2.00000 93 -11.0883 2.00000 94 -11.0868 2.00000 95 -9.3892 2.00000 96 -9.2725 2.00000 97 -9.1896 2.00000 98 -9.1553 2.00000 99 -9.0087 2.00000 100 -8.9893 2.00000 101 -8.9686 2.00000 102 -8.8206 2.00000 103 -8.1053 2.00000 104 -8.0913 2.00000 105 -7.9205 2.00000 106 -7.9203 2.00000 107 -7.7898 2.00000 108 -7.7647 2.00000 109 -7.7005 2.00000 110 -7.6953 2.00000 111 -7.5916 2.00000 112 -7.5688 2.00000 113 -7.5374 2.00000 114 -7.5309 2.00000 115 -7.4872 2.00000 116 -7.4510 2.00000 117 -7.4461 2.00000 118 -7.4382 2.00000 119 -7.4356 2.00000 120 -7.3255 2.00000 121 -7.3073 2.00000 122 -7.2560 2.00000 123 -7.1940 2.00000 124 -7.1580 2.00000 125 -7.0581 2.00000 126 -6.9627 2.00000 127 -6.9242 2.00000 128 -6.8976 2.00000 129 -6.7749 2.00000 130 -6.7168 2.00000 131 -6.6698 2.00000 132 -6.6199 2.00000 133 -6.5731 2.00000 134 -6.5459 2.00000 135 -6.5414 2.00000 136 -6.4957 2.00000 137 -6.3813 2.00000 138 -6.3699 2.00000 139 -6.3466 2.00000 140 -6.3313 2.00000 141 -6.3048 2.00000 142 -6.1976 2.00000 143 -6.1954 2.00000 144 -6.1474 2.00000 145 -5.9932 2.00000 146 -5.9841 2.00000 147 -5.8196 2.00000 148 -5.7711 2.00000 149 -5.4870 2.00000 150 -5.4641 2.00000 151 -5.3323 2.00000 152 -5.2708 2.00000 153 -5.2535 2.00000 154 -5.2336 2.00000 155 -4.9655 2.00000 156 -4.8734 2.00000 157 -4.8440 2.00000 158 -4.6993 2.00000 159 -4.6639 2.00000 160 -4.6179 2.00000 161 -4.5948 2.00000 162 -4.4591 2.00000 163 -4.4281 2.00000 164 -4.3935 2.00000 165 -4.1961 2.00000 166 -4.1597 2.00000 167 -4.1181 2.00000 168 -4.0886 2.00000 169 -3.8351 2.00000 170 -3.8013 2.00000 171 -3.6946 2.00000 172 -3.6182 2.00000 173 -3.5641 2.00000 174 -3.5381 2.00000 175 -3.5125 2.00000 176 -3.4742 2.00000 177 -3.4508 2.00000 178 -3.4352 2.00000 179 -3.4117 2.00000 180 -3.3894 2.00000 181 -3.2713 2.00000 182 -3.2667 2.00000 183 -3.2409 2.00000 184 -3.2249 2.00000 185 -3.2187 2.00000 186 -3.2110 2.00000 187 -3.1558 2.00000 188 -3.1264 2.00000 189 -3.1097 2.00000 190 -3.0971 2.00000 191 -3.0883 2.00000 192 -3.0400 2.00000 193 -3.0094 2.00000 194 -2.9912 2.00000 195 -2.9569 2.00000 196 -2.9138 2.00000 197 -2.8816 2.00000 198 -2.8814 2.00000 199 -2.8629 2.00000 200 -2.8061 2.00000 201 -2.7453 2.00000 202 -2.6863 2.00000 203 -2.6854 2.00000 204 -2.6708 2.00000 205 -2.6616 2.00000 206 -2.6108 2.00000 207 -2.5924 2.00000 208 -2.5482 2.00000 209 -2.4706 2.00000 210 -2.4629 2.00000 211 -2.3454 2.00000 212 -2.3232 2.00000 213 -2.3106 2.00000 214 -2.3009 2.00000 215 -2.2696 2.00000 216 -2.2105 2.00000 217 -2.1311 2.00000 218 -2.0952 2.00000 219 -2.0720 2.00000 220 -2.0202 2.00000 221 -1.9339 2.00000 222 -1.9049 2.00000 223 -1.8260 2.00000 224 -1.8127 2.00000 225 -1.7818 2.00000 226 -1.7715 2.00000 227 -1.7096 2.00000 228 -1.7027 2.00000 229 -1.6944 2.00000 230 -1.6801 2.00000 231 -1.6723 2.00000 232 -1.6484 2.00000 233 -1.6422 2.00000 234 -1.6210 2.00000 235 -1.5949 2.00000 236 -1.5701 2.00000 237 -1.4369 2.00000 238 -1.4202 2.00000 239 -1.3876 2.00000 240 -1.3676 2.00000 241 -1.3633 2.00000 242 -1.3229 2.00000 243 -1.2645 2.00000 244 -1.2427 2.00000 245 -1.1965 2.00000 246 -1.1494 2.00000 247 -1.1417 2.00000 248 -1.1408 2.00000 249 -1.0883 2.00000 250 -1.0708 2.00000 251 -1.0671 2.00000 252 -1.0539 2.00000 253 -1.0438 2.00000 254 -1.0221 2.00000 255 -1.0181 2.00000 256 -0.9695 2.00000 257 -0.9581 2.00000 258 -0.9560 2.00000 259 -0.9330 2.00000 260 -0.9285 2.00000 261 -0.9228 2.00000 262 -0.9025 2.00000 263 -0.8886 2.00000 264 -0.8545 2.00000 265 -0.8382 2.00000 266 -0.8285 2.00000 267 -0.8213 2.00000 268 -0.8092 2.00000 269 -0.8042 2.00000 270 -0.7847 2.00000 271 -0.7839 2.00000 272 -0.7527 2.00000 273 -0.7362 2.00000 274 -0.6837 2.00000 275 -0.6292 2.00000 276 -0.6290 2.00000 277 -0.6132 2.00000 278 -0.5924 2.00000 279 -0.4626 2.00000 280 -0.4335 2.00000 281 5.1061 0.00000 282 5.3104 0.00000 283 6.0028 0.00000 284 6.0941 0.00000 285 6.1133 0.00000 286 6.2826 0.00000 287 6.7169 0.00000 288 6.7260 0.00000 289 6.7438 0.00000 290 6.8861 0.00000 291 6.8974 0.00000 292 7.0158 0.00000 293 7.0259 0.00000 294 7.0841 0.00000 295 7.1950 0.00000 296 7.2661 0.00000 297 7.3350 0.00000 298 7.3845 0.00000 299 7.4184 0.00000 300 7.5877 0.00000 301 7.5923 0.00000 302 7.6198 0.00000 303 7.6259 0.00000 304 7.7057 0.00000 305 7.7144 0.00000 306 7.7468 0.00000 307 7.8140 0.00000 308 7.8295 0.00000 309 7.8767 0.00000 310 7.9402 0.00000 311 7.9711 0.00000 312 8.0255 0.00000 313 8.0265 0.00000 314 8.0545 0.00000 315 8.0717 0.00000 316 8.1097 0.00000 317 8.1537 0.00000 318 8.2117 0.00000 319 8.2202 0.00000 320 8.2231 0.00000 321 8.3098 0.00000 322 8.3395 0.00000 323 8.4080 0.00000 324 8.4405 0.00000 325 8.4646 0.00000 326 8.4906 0.00000 327 8.5413 0.00000 328 8.5783 0.00000 329 8.5872 0.00000 330 8.6442 0.00000 331 8.6796 0.00000 332 8.6820 0.00000 333 8.7120 0.00000 334 8.7775 0.00000 335 8.7935 0.00000 336 8.8033 0.00000 337 8.8128 0.00000 338 8.8234 0.00000 339 8.8452 0.00000 340 8.9115 0.00000 341 8.9299 0.00000 342 8.9339 0.00000 343 8.9345 0.00000 344 8.9500 0.00000 345 8.9914 0.00000 346 9.0565 0.00000 347 9.0822 0.00000 348 9.0873 0.00000 349 9.0880 0.00000 350 9.1662 0.00000 351 9.1886 0.00000 352 9.2404 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0600 2.00000 2 -28.0600 2.00000 3 -27.7741 2.00000 4 -27.7740 2.00000 5 -27.6079 2.00000 6 -27.6079 2.00000 7 -27.6011 2.00000 8 -27.6011 2.00000 9 -23.4220 2.00000 10 -23.4142 2.00000 11 -23.3567 2.00000 12 -23.3521 2.00000 13 -23.1749 2.00000 14 -23.1667 2.00000 15 -23.1159 2.00000 16 -23.1111 2.00000 17 -20.2887 2.00000 18 -20.2850 2.00000 19 -20.0210 2.00000 20 -20.0099 2.00000 21 -19.8128 2.00000 22 -19.7971 2.00000 23 -19.7820 2.00000 24 -19.7475 2.00000 25 -19.7178 2.00000 26 -19.7072 2.00000 27 -19.6938 2.00000 28 -19.6640 2.00000 29 -19.5986 2.00000 30 -19.5946 2.00000 31 -19.5817 2.00000 32 -19.5716 2.00000 33 -19.5432 2.00000 34 -19.5412 2.00000 35 -19.4996 2.00000 36 -19.4375 2.00000 37 -19.3403 2.00000 38 -19.3031 2.00000 39 -19.2287 2.00000 40 -19.2158 2.00000 41 -19.1699 2.00000 42 -19.1575 2.00000 43 -19.1277 2.00000 44 -19.1222 2.00000 45 -19.1191 2.00000 46 -19.1119 2.00000 47 -19.1027 2.00000 48 -19.0804 2.00000 49 -19.0597 2.00000 50 -19.0387 2.00000 51 -19.0195 2.00000 52 -18.9834 2.00000 53 -18.9604 2.00000 54 -18.9494 2.00000 55 -18.9235 2.00000 56 -18.9204 2.00000 57 -18.9148 2.00000 58 -18.9113 2.00000 59 -18.8938 2.00000 60 -18.8644 2.00000 61 -18.8506 2.00000 62 -18.8065 2.00000 63 -13.5807 2.00000 64 -13.5806 2.00000 65 -13.0791 2.00000 66 -13.0785 2.00000 67 -12.9462 2.00000 68 -12.9456 2.00000 69 -12.8112 2.00000 70 -12.8110 2.00000 71 -11.5808 2.00000 72 -11.5803 2.00000 73 -11.5576 2.00000 74 -11.5568 2.00000 75 -11.5383 2.00000 76 -11.5380 2.00000 77 -11.3150 2.00000 78 -11.3149 2.00000 79 -11.2767 2.00000 80 -11.2757 2.00000 81 -11.2672 2.00000 82 -11.2665 2.00000 83 -11.1992 2.00000 84 -11.1989 2.00000 85 -11.1557 2.00000 86 -11.1556 2.00000 87 -11.1226 2.00000 88 -11.1224 2.00000 89 -11.1062 2.00000 90 -11.1058 2.00000 91 -11.1027 2.00000 92 -11.1025 2.00000 93 -11.0876 2.00000 94 -11.0875 2.00000 95 -9.3921 2.00000 96 -9.2602 2.00000 97 -9.1868 2.00000 98 -9.1558 2.00000 99 -9.0144 2.00000 100 -8.9931 2.00000 101 -8.9780 2.00000 102 -8.8129 2.00000 103 -8.1053 2.00000 104 -8.0916 2.00000 105 -7.9220 2.00000 106 -7.9179 2.00000 107 -7.7986 2.00000 108 -7.7480 2.00000 109 -7.7040 2.00000 110 -7.6916 2.00000 111 -7.6128 2.00000 112 -7.5818 2.00000 113 -7.5432 2.00000 114 -7.4947 2.00000 115 -7.4829 2.00000 116 -7.4816 2.00000 117 -7.4509 2.00000 118 -7.4411 2.00000 119 -7.3831 2.00000 120 -7.3441 2.00000 121 -7.2969 2.00000 122 -7.2511 2.00000 123 -7.2055 2.00000 124 -7.1644 2.00000 125 -7.0793 2.00000 126 -6.9521 2.00000 127 -6.9253 2.00000 128 -6.8995 2.00000 129 -6.7341 2.00000 130 -6.7281 2.00000 131 -6.6926 2.00000 132 -6.6453 2.00000 133 -6.5514 2.00000 134 -6.5409 2.00000 135 -6.5368 2.00000 136 -6.5103 2.00000 137 -6.3906 2.00000 138 -6.3561 2.00000 139 -6.3399 2.00000 140 -6.3160 2.00000 141 -6.3106 2.00000 142 -6.1973 2.00000 143 -6.1797 2.00000 144 -6.1764 2.00000 145 -5.9969 2.00000 146 -5.9770 2.00000 147 -5.8066 2.00000 148 -5.7856 2.00000 149 -5.4641 2.00000 150 -5.4638 2.00000 151 -5.3303 2.00000 152 -5.2840 2.00000 153 -5.2549 2.00000 154 -5.2520 2.00000 155 -4.9263 2.00000 156 -4.9247 2.00000 157 -4.7993 2.00000 158 -4.7361 2.00000 159 -4.6749 2.00000 160 -4.5986 2.00000 161 -4.5623 2.00000 162 -4.4610 2.00000 163 -4.4280 2.00000 164 -4.4258 2.00000 165 -4.2086 2.00000 166 -4.1555 2.00000 167 -4.1141 2.00000 168 -4.0944 2.00000 169 -3.8359 2.00000 170 -3.7935 2.00000 171 -3.6959 2.00000 172 -3.6239 2.00000 173 -3.5652 2.00000 174 -3.5257 2.00000 175 -3.5032 2.00000 176 -3.4899 2.00000 177 -3.4478 2.00000 178 -3.4262 2.00000 179 -3.4229 2.00000 180 -3.3960 2.00000 181 -3.3123 2.00000 182 -3.2390 2.00000 183 -3.2359 2.00000 184 -3.2137 2.00000 185 -3.2069 2.00000 186 -3.1887 2.00000 187 -3.1448 2.00000 188 -3.1431 2.00000 189 -3.1286 2.00000 190 -3.0859 2.00000 191 -3.0715 2.00000 192 -3.0610 2.00000 193 -3.0408 2.00000 194 -2.9344 2.00000 195 -2.9343 2.00000 196 -2.9240 2.00000 197 -2.8937 2.00000 198 -2.8522 2.00000 199 -2.8354 2.00000 200 -2.8193 2.00000 201 -2.7558 2.00000 202 -2.7474 2.00000 203 -2.6843 2.00000 204 -2.6817 2.00000 205 -2.6371 2.00000 206 -2.6327 2.00000 207 -2.5940 2.00000 208 -2.5749 2.00000 209 -2.4491 2.00000 210 -2.4176 2.00000 211 -2.3434 2.00000 212 -2.3395 2.00000 213 -2.3190 2.00000 214 -2.2900 2.00000 215 -2.2483 2.00000 216 -2.2334 2.00000 217 -2.1497 2.00000 218 -2.0970 2.00000 219 -2.0704 2.00000 220 -2.0226 2.00000 221 -1.9281 2.00000 222 -1.9123 2.00000 223 -1.8233 2.00000 224 -1.8167 2.00000 225 -1.7939 2.00000 226 -1.7795 2.00000 227 -1.7278 2.00000 228 -1.7040 2.00000 229 -1.6915 2.00000 230 -1.6772 2.00000 231 -1.6623 2.00000 232 -1.6488 2.00000 233 -1.6425 2.00000 234 -1.6074 2.00000 235 -1.5621 2.00000 236 -1.5581 2.00000 237 -1.4535 2.00000 238 -1.4371 2.00000 239 -1.4043 2.00000 240 -1.3552 2.00000 241 -1.3425 2.00000 242 -1.3300 2.00000 243 -1.2724 2.00000 244 -1.2569 2.00000 245 -1.2258 2.00000 246 -1.1592 2.00000 247 -1.1252 2.00000 248 -1.1092 2.00000 249 -1.0935 2.00000 250 -1.0893 2.00000 251 -1.0714 2.00000 252 -1.0517 2.00000 253 -1.0180 2.00000 254 -1.0121 2.00000 255 -1.0063 2.00000 256 -0.9827 2.00000 257 -0.9601 2.00000 258 -0.9428 2.00000 259 -0.9400 2.00000 260 -0.9201 2.00000 261 -0.9018 2.00000 262 -0.8897 2.00000 263 -0.8846 2.00000 264 -0.8661 2.00000 265 -0.8549 2.00000 266 -0.8244 2.00000 267 -0.8146 2.00000 268 -0.8039 2.00000 269 -0.7986 2.00000 270 -0.7898 2.00000 271 -0.7860 2.00000 272 -0.7820 2.00000 273 -0.7277 2.00000 274 -0.7105 2.00000 275 -0.6528 2.00000 276 -0.6269 2.00000 277 -0.6182 2.00000 278 -0.5494 2.00000 279 -0.4591 2.00000 280 -0.4509 2.00000 281 5.2443 0.00000 282 5.5406 0.00000 283 5.6577 0.00000 284 5.7359 0.00000 285 6.2617 0.00000 286 6.4185 0.00000 287 6.5480 0.00000 288 6.5611 0.00000 289 6.8078 0.00000 290 6.8431 0.00000 291 7.0183 0.00000 292 7.1128 0.00000 293 7.1275 0.00000 294 7.1822 0.00000 295 7.2203 0.00000 296 7.2920 0.00000 297 7.3131 0.00000 298 7.4035 0.00000 299 7.4914 0.00000 300 7.5328 0.00000 301 7.5342 0.00000 302 7.5943 0.00000 303 7.6369 0.00000 304 7.7429 0.00000 305 7.7479 0.00000 306 7.8052 0.00000 307 7.8799 0.00000 308 7.8876 0.00000 309 7.9001 0.00000 310 7.9310 0.00000 311 7.9411 0.00000 312 7.9615 0.00000 313 8.0059 0.00000 314 8.0750 0.00000 315 8.0769 0.00000 316 8.1114 0.00000 317 8.1311 0.00000 318 8.1730 0.00000 319 8.1812 0.00000 320 8.2480 0.00000 321 8.2970 0.00000 322 8.3520 0.00000 323 8.3752 0.00000 324 8.4238 0.00000 325 8.4572 0.00000 326 8.4606 0.00000 327 8.5152 0.00000 328 8.5180 0.00000 329 8.5738 0.00000 330 8.5770 0.00000 331 8.6416 0.00000 332 8.6705 0.00000 333 8.6790 0.00000 334 8.7272 0.00000 335 8.7448 0.00000 336 8.7919 0.00000 337 8.8110 0.00000 338 8.8320 0.00000 339 8.8534 0.00000 340 8.8572 0.00000 341 8.9120 0.00000 342 8.9390 0.00000 343 9.0147 0.00000 344 9.0258 0.00000 345 9.0486 0.00000 346 9.0621 0.00000 347 9.0661 0.00000 348 9.1111 0.00000 349 9.1418 0.00000 350 9.2093 0.00000 351 9.2127 0.00000 352 9.2298 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0600 2.00000 2 -28.0600 2.00000 3 -27.7741 2.00000 4 -27.7740 2.00000 5 -27.6079 2.00000 6 -27.6078 2.00000 7 -27.6011 2.00000 8 -27.6010 2.00000 9 -23.4211 2.00000 10 -23.4150 2.00000 11 -23.3577 2.00000 12 -23.3512 2.00000 13 -23.1755 2.00000 14 -23.1661 2.00000 15 -23.1153 2.00000 16 -23.1118 2.00000 17 -20.2887 2.00000 18 -20.2850 2.00000 19 -20.0207 2.00000 20 -20.0099 2.00000 21 -19.8168 2.00000 22 -19.7962 2.00000 23 -19.7729 2.00000 24 -19.7503 2.00000 25 -19.7280 2.00000 26 -19.7007 2.00000 27 -19.6922 2.00000 28 -19.6664 2.00000 29 -19.5987 2.00000 30 -19.5956 2.00000 31 -19.5830 2.00000 32 -19.5685 2.00000 33 -19.5417 2.00000 34 -19.5410 2.00000 35 -19.5000 2.00000 36 -19.4394 2.00000 37 -19.3412 2.00000 38 -19.2994 2.00000 39 -19.2265 2.00000 40 -19.2209 2.00000 41 -19.1786 2.00000 42 -19.1491 2.00000 43 -19.1278 2.00000 44 -19.1229 2.00000 45 -19.1190 2.00000 46 -19.1119 2.00000 47 -19.1068 2.00000 48 -19.0721 2.00000 49 -19.0586 2.00000 50 -19.0306 2.00000 51 -19.0302 2.00000 52 -18.9849 2.00000 53 -18.9616 2.00000 54 -18.9492 2.00000 55 -18.9237 2.00000 56 -18.9204 2.00000 57 -18.9152 2.00000 58 -18.9106 2.00000 59 -18.8914 2.00000 60 -18.8656 2.00000 61 -18.8511 2.00000 62 -18.8064 2.00000 63 -13.5810 2.00000 64 -13.5804 2.00000 65 -13.0789 2.00000 66 -13.0786 2.00000 67 -12.9466 2.00000 68 -12.9451 2.00000 69 -12.8129 2.00000 70 -12.8093 2.00000 71 -11.5807 2.00000 72 -11.5805 2.00000 73 -11.5586 2.00000 74 -11.5557 2.00000 75 -11.5382 2.00000 76 -11.5381 2.00000 77 -11.3155 2.00000 78 -11.3144 2.00000 79 -11.2769 2.00000 80 -11.2746 2.00000 81 -11.2675 2.00000 82 -11.2674 2.00000 83 -11.2035 2.00000 84 -11.1941 2.00000 85 -11.1582 2.00000 86 -11.1542 2.00000 87 -11.1243 2.00000 88 -11.1207 2.00000 89 -11.1064 2.00000 90 -11.1052 2.00000 91 -11.1050 2.00000 92 -11.1007 2.00000 93 -11.0883 2.00000 94 -11.0867 2.00000 95 -9.3941 2.00000 96 -9.2504 2.00000 97 -9.1805 2.00000 98 -9.1489 2.00000 99 -9.0462 2.00000 100 -9.0031 2.00000 101 -8.9616 2.00000 102 -8.8075 2.00000 103 -8.1068 2.00000 104 -8.0935 2.00000 105 -7.9220 2.00000 106 -7.9146 2.00000 107 -7.8034 2.00000 108 -7.7306 2.00000 109 -7.7104 2.00000 110 -7.6821 2.00000 111 -7.6139 2.00000 112 -7.6117 2.00000 113 -7.5098 2.00000 114 -7.5091 2.00000 115 -7.4985 2.00000 116 -7.4839 2.00000 117 -7.4565 2.00000 118 -7.4305 2.00000 119 -7.3700 2.00000 120 -7.3293 2.00000 121 -7.3039 2.00000 122 -7.2293 2.00000 123 -7.2264 2.00000 124 -7.2053 2.00000 125 -7.0665 2.00000 126 -6.9488 2.00000 127 -6.8940 2.00000 128 -6.8775 2.00000 129 -6.7620 2.00000 130 -6.7334 2.00000 131 -6.7296 2.00000 132 -6.5994 2.00000 133 -6.5926 2.00000 134 -6.5677 2.00000 135 -6.5171 2.00000 136 -6.4934 2.00000 137 -6.3912 2.00000 138 -6.3415 2.00000 139 -6.3294 2.00000 140 -6.3168 2.00000 141 -6.3074 2.00000 142 -6.2181 2.00000 143 -6.1973 2.00000 144 -6.1507 2.00000 145 -6.0141 2.00000 146 -5.9559 2.00000 147 -5.8014 2.00000 148 -5.7964 2.00000 149 -5.4616 2.00000 150 -5.4381 2.00000 151 -5.3311 2.00000 152 -5.3275 2.00000 153 -5.2593 2.00000 154 -5.2218 2.00000 155 -4.9568 2.00000 156 -4.9076 2.00000 157 -4.7992 2.00000 158 -4.7470 2.00000 159 -4.6755 2.00000 160 -4.5699 2.00000 161 -4.5456 2.00000 162 -4.4818 2.00000 163 -4.4538 2.00000 164 -4.4215 2.00000 165 -4.1970 2.00000 166 -4.1668 2.00000 167 -4.1097 2.00000 168 -4.1024 2.00000 169 -3.8304 2.00000 170 -3.7908 2.00000 171 -3.7005 2.00000 172 -3.6388 2.00000 173 -3.5523 2.00000 174 -3.5087 2.00000 175 -3.4948 2.00000 176 -3.4852 2.00000 177 -3.4516 2.00000 178 -3.4432 2.00000 179 -3.4249 2.00000 180 -3.3979 2.00000 181 -3.2663 2.00000 182 -3.2651 2.00000 183 -3.2639 2.00000 184 -3.2175 2.00000 185 -3.2166 2.00000 186 -3.1500 2.00000 187 -3.1344 2.00000 188 -3.1127 2.00000 189 -3.1055 2.00000 190 -3.1009 2.00000 191 -3.0774 2.00000 192 -3.0677 2.00000 193 -3.0411 2.00000 194 -2.9951 2.00000 195 -2.9684 2.00000 196 -2.9114 2.00000 197 -2.8822 2.00000 198 -2.8467 2.00000 199 -2.8210 2.00000 200 -2.8136 2.00000 201 -2.7475 2.00000 202 -2.7113 2.00000 203 -2.7007 2.00000 204 -2.6768 2.00000 205 -2.6587 2.00000 206 -2.6069 2.00000 207 -2.5775 2.00000 208 -2.5685 2.00000 209 -2.5020 2.00000 210 -2.4242 2.00000 211 -2.3592 2.00000 212 -2.3226 2.00000 213 -2.3117 2.00000 214 -2.2741 2.00000 215 -2.2531 2.00000 216 -2.2298 2.00000 217 -2.1582 2.00000 218 -2.0937 2.00000 219 -2.0758 2.00000 220 -2.0260 2.00000 221 -1.9342 2.00000 222 -1.9189 2.00000 223 -1.8438 2.00000 224 -1.8148 2.00000 225 -1.8049 2.00000 226 -1.7717 2.00000 227 -1.7168 2.00000 228 -1.7109 2.00000 229 -1.7068 2.00000 230 -1.6714 2.00000 231 -1.6638 2.00000 232 -1.6425 2.00000 233 -1.6183 2.00000 234 -1.6060 2.00000 235 -1.5646 2.00000 236 -1.5361 2.00000 237 -1.4491 2.00000 238 -1.4449 2.00000 239 -1.4063 2.00000 240 -1.3574 2.00000 241 -1.3452 2.00000 242 -1.3287 2.00000 243 -1.3127 2.00000 244 -1.2888 2.00000 245 -1.2007 2.00000 246 -1.1567 2.00000 247 -1.1307 2.00000 248 -1.1083 2.00000 249 -1.0984 2.00000 250 -1.0748 2.00000 251 -1.0532 2.00000 252 -1.0403 2.00000 253 -1.0123 2.00000 254 -0.9926 2.00000 255 -0.9907 2.00000 256 -0.9786 2.00000 257 -0.9611 2.00000 258 -0.9362 2.00000 259 -0.9265 2.00000 260 -0.9212 2.00000 261 -0.9188 2.00000 262 -0.9119 2.00000 263 -0.9113 2.00000 264 -0.8498 2.00000 265 -0.8418 2.00000 266 -0.8410 2.00000 267 -0.8310 2.00000 268 -0.8157 2.00000 269 -0.7980 2.00000 270 -0.7862 2.00000 271 -0.7807 2.00000 272 -0.7655 2.00000 273 -0.7312 2.00000 274 -0.7134 2.00000 275 -0.6634 2.00000 276 -0.6409 2.00000 277 -0.6132 2.00000 278 -0.5408 2.00000 279 -0.4567 2.00000 280 -0.4465 2.00000 281 5.3295 0.00000 282 5.5573 0.00000 283 5.7601 0.00000 284 5.8528 0.00000 285 5.8986 0.00000 286 6.1878 0.00000 287 6.4873 0.00000 288 6.6593 0.00000 289 6.7494 0.00000 290 6.8395 0.00000 291 7.1172 0.00000 292 7.1352 0.00000 293 7.2144 0.00000 294 7.2266 0.00000 295 7.2711 0.00000 296 7.2794 0.00000 297 7.3499 0.00000 298 7.4265 0.00000 299 7.4609 0.00000 300 7.5140 0.00000 301 7.5613 0.00000 302 7.6941 0.00000 303 7.7475 0.00000 304 7.7591 0.00000 305 7.7747 0.00000 306 7.7838 0.00000 307 7.7980 0.00000 308 7.8734 0.00000 309 7.8825 0.00000 310 7.9765 0.00000 311 8.0075 0.00000 312 8.0161 0.00000 313 8.0394 0.00000 314 8.0794 0.00000 315 8.0851 0.00000 316 8.0946 0.00000 317 8.1372 0.00000 318 8.1943 0.00000 319 8.2148 0.00000 320 8.2225 0.00000 321 8.2536 0.00000 322 8.2638 0.00000 323 8.2887 0.00000 324 8.3138 0.00000 325 8.4162 0.00000 326 8.4448 0.00000 327 8.4608 0.00000 328 8.5732 0.00000 329 8.5974 0.00000 330 8.6034 0.00000 331 8.6215 0.00000 332 8.6584 0.00000 333 8.6591 0.00000 334 8.6977 0.00000 335 8.7017 0.00000 336 8.7422 0.00000 337 8.7930 0.00000 338 8.7967 0.00000 339 8.8176 0.00000 340 8.8473 0.00000 341 8.9010 0.00000 342 8.9147 0.00000 343 9.0199 0.00000 344 9.0322 0.00000 345 9.0650 0.00000 346 9.1014 0.00000 347 9.1306 0.00000 348 9.1449 0.00000 349 9.2023 0.00000 350 9.2340 0.00000 351 9.2501 0.00000 352 9.2981 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.134 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 0.134 -2.149 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.744 -0.000 -0.000 -16.498 -0.000 -0.000 -0.001 -0.001 -0.000 -16.748 0.001 -0.000 -16.501 0.001 -0.002 -0.003 -0.000 0.001 -16.747 -0.000 0.001 -16.501 -0.000 -0.000 -16.498 -0.000 -0.000 -16.248 -0.000 -0.000 -0.001 -0.001 -0.000 -16.501 0.001 -0.000 -16.251 0.001 -0.002 -0.003 -0.000 0.001 -16.501 -0.000 0.001 -16.251 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.014 -0.041 0.000 0.014 0.042 0.000 0.000 0.001 -0.001 0.001 -0.006 0.218 0.000 0.068 0.064 0.000 -0.059 -0.040 0.000 0.000 0.001 -0.001 -0.002 0.000 0.000 3.408 0.000 0.000 -1.371 0.000 0.000 0.041 0.005 0.000 0.000 0.000 -0.014 0.068 0.000 3.228 -0.001 0.000 -1.232 0.010 0.000 0.000 0.033 -0.011 -0.007 -0.041 0.064 0.000 -0.001 3.217 0.000 0.010 -1.214 0.000 0.000 -0.027 -0.015 0.002 0.000 0.000 -1.371 0.000 0.000 1.346 0.000 0.000 -0.031 -0.005 0.000 0.000 0.000 0.014 -0.059 0.000 -1.232 0.010 0.000 1.245 -0.018 0.000 0.000 -0.027 0.013 0.006 0.042 -0.040 0.000 0.010 -1.214 0.000 -0.018 1.221 0.000 0.000 0.021 0.014 0.001 0.000 0.000 0.041 0.000 0.000 -0.031 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.033 -0.027 0.000 -0.027 0.021 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.001 0.000 -0.011 -0.015 0.000 0.013 0.014 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.007 0.002 0.000 0.006 0.001 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2971184 Edisp (eV): -12.41532 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1150.63898 1150.63898 1150.63898 Ewald -5219.68927 -8059.96771 -7671.33173 0.00000 0.00000 401.16869 Hartree 5881.23306 3979.69174 4234.03193 0.00002 -0.00000 353.80849 E(xc) -2508.78388 -2514.00726 -2512.34127 0.00016 0.00002 0.77338 Local -8908.79717 -4370.39969 -4919.49676 0.00169 0.00001 -771.05075 n-local -686.60437 -696.42192 -694.80315 -0.01321 -0.00082 -2.26948 augment 155.80163 168.26388 161.26857 -0.00131 0.00017 2.04350 Kinetic 10147.75977 10355.01869 10265.45386 0.06322 0.00451 14.80826 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.29834 -13.94300 -13.81035 -0.00000 0.00000 0.45660 ------------------------------------------------------------------------------------- Total -1.73959 -1.12629 -0.38993 0.00000 0.00000 -0.26132 in kB -1.85726 -1.20247 -0.41631 0.00000 0.00000 -0.27900 external pressure = -1.16 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1500.67 direct lattice vectors reciprocal lattice vectors 19.614351027 0.000000000 -0.142642426 0.051017351 -0.061796546 0.004712703 9.807175514 8.091067034 -0.071321213 0.000000000 0.123593093 0.000000000 -0.874078293 0.000000000 9.462331794 0.000769075 0.000000000 0.105753239 length of vectors 19.614869693 12.714210319 9.502617315 0.080273239 0.123593093 0.105756035 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.134E+03 -.173E-05 0.625E+02 0.133E+03 -.723E-11 -.629E+02 0.989E+00 0.000E+00 0.391E+00 0.164E-02 0.919E-06 -.685E-03 0.134E+03 0.173E-05 -.625E+02 -.133E+03 0.398E-11 0.629E+02 -.989E+00 0.000E+00 -.391E+00 -.164E-02 -.919E-06 0.685E-03 -.140E+03 0.135E-05 0.800E+02 0.140E+03 0.173E-10 -.799E+02 0.759E+00 0.000E+00 -.166E+00 -.123E-02 -.118E-05 -.107E-02 0.140E+03 -.135E-05 -.800E+02 -.140E+03 -.157E-10 0.799E+02 -.759E+00 0.000E+00 0.166E+00 0.123E-02 0.118E-05 0.107E-02 -.255E+02 -.760E+02 -.699E+02 0.249E+02 0.753E+02 0.703E+02 0.483E+00 0.637E+00 -.263E+00 0.639E-02 -.248E-02 0.140E-02 0.255E+02 -.760E+02 0.699E+02 -.249E+02 0.753E+02 -.703E+02 -.483E+00 0.637E+00 0.263E+00 -.639E-02 -.249E-02 -.140E-02 0.255E+02 0.760E+02 0.699E+02 -.249E+02 -.753E+02 -.703E+02 -.483E+00 -.637E+00 0.263E+00 -.639E-02 0.248E-02 -.140E-02 -.255E+02 0.760E+02 -.699E+02 0.249E+02 -.753E+02 0.703E+02 0.483E+00 -.637E+00 -.263E+00 0.639E-02 0.249E-02 0.140E-02 -.442E-12 0.493E-14 -.249E-11 0.414E-12 0.103E-11 -.257E-12 -.517E-25 0.000E+00 -.414E-24 -.296E-12 0.166E-12 0.632E-13 -.140E-14 0.112E-12 0.133E-13 0.412E-12 0.156E-12 -.647E-13 -.226E-24 0.000E+00 0.000E+00 -.665E-12 0.462E-12 0.287E-12 -.469E-13 -.300E-13 0.774E-14 -.297E-11 0.144E-11 0.164E-13 0.155E-24 0.000E+00 0.000E+00 0.245E-12 -.141E-12 -.613E-12 -.541E-12 -.375E-12 0.202E-11 -.255E-11 -.435E-13 -.133E-12 0.362E-24 0.000E+00 0.827E-24 0.301E-12 0.346E-12 0.115E-12 0.183E+01 0.169E+01 0.178E+01 -.189E+01 -.144E+01 -.200E+01 0.980E-01 -.171E+00 0.203E+00 -.235E-03 -.156E-03 -.886E-03 -.183E+01 0.169E+01 -.178E+01 0.189E+01 -.144E+01 0.200E+01 -.980E-01 -.171E+00 -.203E+00 0.235E-03 -.156E-03 0.886E-03 -.183E+01 -.169E+01 -.178E+01 0.189E+01 0.144E+01 0.200E+01 -.980E-01 0.171E+00 -.203E+00 0.235E-03 0.156E-03 0.886E-03 0.183E+01 -.169E+01 0.178E+01 -.189E+01 0.144E+01 -.200E+01 0.980E-01 0.171E+00 0.203E+00 -.235E-03 0.156E-03 -.886E-03 -.530E+02 0.443E+00 -.435E+01 0.516E+02 -.247E+01 0.408E+01 0.130E+01 0.201E+01 0.204E+00 0.693E-02 0.873E-03 0.193E-02 0.530E+02 0.443E+00 0.435E+01 -.516E+02 -.247E+01 -.408E+01 -.130E+01 0.201E+01 -.204E+00 -.693E-02 0.872E-03 -.193E-02 0.530E+02 -.443E+00 0.435E+01 -.516E+02 0.247E+01 -.408E+01 -.130E+01 -.201E+01 -.204E+00 -.693E-02 -.873E-03 -.193E-02 -.530E+02 -.443E+00 -.435E+01 0.516E+02 0.247E+01 0.408E+01 0.130E+01 -.201E+01 0.204E+00 0.693E-02 -.872E-03 0.193E-02 0.486E+02 -.585E+01 0.144E+01 -.509E+02 0.722E+01 -.882E+00 0.258E+01 -.150E+01 -.528E+00 -.476E-02 -.182E-02 0.142E-02 -.486E+02 -.585E+01 -.144E+01 0.509E+02 0.722E+01 0.882E+00 -.258E+01 -.150E+01 0.528E+00 0.476E-02 -.183E-02 -.142E-02 -.486E+02 0.585E+01 -.144E+01 0.509E+02 -.722E+01 0.882E+00 -.258E+01 0.150E+01 0.528E+00 0.476E-02 0.182E-02 -.142E-02 0.486E+02 0.585E+01 0.144E+01 -.509E+02 -.722E+01 -.882E+00 0.258E+01 0.150E+01 -.528E+00 -.476E-02 0.183E-02 0.142E-02 -.345E+01 0.160E-05 -.525E+02 0.314E+01 0.994E-11 0.527E+02 0.299E+00 0.000E+00 -.216E+00 0.243E-02 -.739E-06 -.327E-02 0.345E+01 -.160E-05 0.525E+02 -.314E+01 -.110E-10 -.527E+02 -.299E+00 0.000E+00 0.216E+00 -.243E-02 0.739E-06 0.327E-02 0.993E+01 -.223E-05 0.526E+02 -.996E+01 0.454E-11 -.530E+02 -.967E-02 0.000E+00 0.414E+00 0.532E-02 -.463E-06 -.216E-02 -.993E+01 0.223E-05 -.526E+02 0.996E+01 -.459E-11 0.530E+02 0.967E-02 0.000E+00 -.414E+00 -.532E-02 0.463E-06 0.216E-02 0.224E+02 -.804E+02 0.306E+02 -.226E+02 0.806E+02 -.311E+02 0.191E+00 -.153E+00 0.426E+00 0.832E-02 -.198E-02 -.156E-02 -.224E+02 -.804E+02 -.306E+02 0.226E+02 0.806E+02 0.311E+02 -.191E+00 -.153E+00 -.426E+00 -.832E-02 -.198E-02 0.156E-02 -.224E+02 0.804E+02 -.306E+02 0.226E+02 -.806E+02 0.311E+02 -.191E+00 0.153E+00 -.426E+00 -.832E-02 0.198E-02 0.156E-02 0.224E+02 0.804E+02 0.306E+02 -.226E+02 -.806E+02 -.311E+02 0.191E+00 0.153E+00 0.426E+00 0.832E-02 0.198E-02 -.156E-02 0.250E+02 -.206E+03 0.111E+03 -.360E+02 0.240E+03 -.133E+03 0.111E+02 -.341E+02 0.222E+02 -.132E-02 0.452E-02 0.390E-02 -.250E+02 -.206E+03 -.111E+03 0.360E+02 0.240E+03 0.133E+03 -.111E+02 -.341E+02 -.222E+02 0.132E-02 0.452E-02 -.390E-02 -.250E+02 0.206E+03 -.111E+03 0.360E+02 -.240E+03 0.133E+03 -.111E+02 0.341E+02 -.222E+02 0.132E-02 -.452E-02 -.390E-02 0.250E+02 0.206E+03 0.111E+03 -.360E+02 -.240E+03 -.133E+03 0.111E+02 0.341E+02 0.222E+02 -.132E-02 -.452E-02 0.390E-02 0.142E+02 0.217E+03 0.114E+03 -.228E+02 -.254E+03 -.138E+03 0.867E+01 0.361E+02 0.236E+02 0.293E-02 -.236E-02 0.294E-02 -.142E+02 0.217E+03 -.114E+03 0.228E+02 -.254E+03 0.138E+03 -.867E+01 0.361E+02 -.236E+02 -.293E-02 -.236E-02 -.294E-02 -.142E+02 -.217E+03 -.114E+03 0.228E+02 0.254E+03 0.138E+03 -.867E+01 -.361E+02 -.236E+02 -.293E-02 0.236E-02 -.294E-02 0.142E+02 -.217E+03 0.114E+03 -.228E+02 0.254E+03 -.138E+03 0.867E+01 -.361E+02 0.236E+02 0.293E-02 0.236E-02 0.294E-02 0.357E+02 0.252E+02 -.229E+03 -.490E+02 -.286E+02 0.270E+03 0.134E+02 0.347E+01 -.404E+02 0.514E-02 -.200E-02 -.261E-02 -.357E+02 0.252E+02 0.229E+03 0.490E+02 -.286E+02 -.270E+03 -.134E+02 0.347E+01 0.404E+02 -.514E-02 -.200E-02 0.261E-02 -.357E+02 -.252E+02 0.229E+03 0.490E+02 0.286E+02 -.270E+03 -.134E+02 -.347E+01 0.404E+02 -.514E-02 0.200E-02 0.261E-02 0.357E+02 -.252E+02 -.229E+03 -.490E+02 0.286E+02 0.270E+03 0.134E+02 -.347E+01 -.404E+02 0.514E-02 0.200E-02 -.261E-02 -.988E+01 -.204E+03 0.961E+02 0.117E+01 0.239E+03 -.112E+03 0.883E+01 -.346E+02 0.162E+02 0.378E-02 -.735E-02 -.458E-02 0.988E+01 -.204E+03 -.961E+02 -.117E+01 0.239E+03 0.112E+03 -.883E+01 -.346E+02 -.162E+02 -.378E-02 -.735E-02 0.458E-02 0.988E+01 0.204E+03 -.961E+02 -.117E+01 -.239E+03 0.112E+03 -.883E+01 0.346E+02 -.162E+02 -.378E-02 0.735E-02 0.458E-02 -.988E+01 0.204E+03 0.961E+02 0.117E+01 -.239E+03 -.112E+03 0.883E+01 0.346E+02 0.162E+02 0.378E-02 0.735E-02 -.458E-02 0.148E+02 0.194E+03 0.944E+02 -.241E+02 -.227E+03 -.109E+03 0.931E+01 0.328E+02 0.146E+02 0.350E-02 -.695E-02 -.139E-02 -.148E+02 0.194E+03 -.944E+02 0.241E+02 -.227E+03 0.109E+03 -.931E+01 0.328E+02 -.146E+02 -.350E-02 -.695E-02 0.139E-02 -.148E+02 -.194E+03 -.944E+02 0.241E+02 0.227E+03 0.109E+03 -.931E+01 -.328E+02 -.146E+02 -.350E-02 0.695E-02 0.139E-02 0.148E+02 -.194E+03 0.944E+02 -.241E+02 0.227E+03 -.109E+03 0.931E+01 -.328E+02 0.146E+02 0.350E-02 0.695E-02 -.139E-02 0.259E+02 -.304E+02 -.204E+03 -.376E+02 0.349E+02 0.241E+03 0.117E+02 -.457E+01 -.377E+02 0.300E-02 -.269E-03 0.173E-02 -.259E+02 -.304E+02 0.204E+03 0.376E+02 0.349E+02 -.241E+03 -.117E+02 -.457E+01 0.377E+02 -.300E-02 -.269E-03 -.173E-02 -.259E+02 0.304E+02 0.204E+03 0.376E+02 -.349E+02 -.241E+03 -.117E+02 0.457E+01 0.377E+02 -.300E-02 0.269E-03 -.173E-02 0.259E+02 0.304E+02 -.204E+03 -.376E+02 -.349E+02 0.241E+03 0.117E+02 0.457E+01 -.377E+02 0.300E-02 0.269E-03 0.173E-02 -.243E+03 -.514E+02 -.611E+01 0.284E+03 0.582E+02 0.100E+02 -.403E+02 -.672E+01 -.390E+01 0.119E-02 -.230E-03 -.102E-03 0.243E+03 -.514E+02 0.611E+01 -.284E+03 0.582E+02 -.100E+02 0.403E+02 -.672E+01 0.390E+01 -.119E-02 -.231E-03 0.102E-03 0.243E+03 0.514E+02 0.611E+01 -.284E+03 -.582E+02 -.100E+02 0.403E+02 0.672E+01 0.390E+01 -.119E-02 0.230E-03 0.102E-03 -.243E+03 0.514E+02 -.611E+01 0.284E+03 -.582E+02 0.100E+02 -.403E+02 0.672E+01 -.390E+01 0.119E-02 0.231E-03 -.102E-03 -.273E+03 0.156E+02 0.109E+02 0.320E+03 -.173E+02 -.110E+02 -.472E+02 0.172E+01 0.501E-01 0.346E-02 0.120E-03 -.199E-02 0.273E+03 0.156E+02 -.109E+02 -.320E+03 -.173E+02 0.110E+02 0.472E+02 0.172E+01 -.501E-01 -.346E-02 0.121E-03 0.199E-02 0.273E+03 -.156E+02 -.109E+02 -.320E+03 0.173E+02 0.110E+02 0.472E+02 -.172E+01 -.501E-01 -.346E-02 -.120E-03 0.199E-02 -.273E+03 -.156E+02 0.109E+02 0.320E+03 0.173E+02 -.110E+02 -.472E+02 -.172E+01 0.501E-01 0.346E-02 -.121E-03 -.199E-02 0.900E+01 0.146E-04 -.101E+03 -.336E+02 0.489E-11 0.733E+02 0.246E+02 0.000E+00 0.277E+02 0.150E-01 -.882E-06 -.207E-01 -.900E+01 -.146E-04 0.101E+03 0.336E+02 -.399E-11 -.733E+02 -.246E+02 0.000E+00 -.277E+02 -.150E-01 0.882E-06 0.207E-01 0.787E+01 -.104E-04 -.106E+03 -.136E+02 -.362E-11 0.729E+02 0.575E+01 0.000E+00 0.334E+02 0.144E-01 0.606E-08 -.102E-01 -.787E+01 0.104E-04 0.106E+03 0.136E+02 0.536E-11 -.729E+02 -.575E+01 0.000E+00 -.334E+02 -.144E-01 -.606E-08 0.102E-01 0.209E+02 0.581E+02 -.674E+01 -.249E+02 -.238E+02 -.406E+00 0.408E+01 -.343E+02 0.720E+01 0.230E-03 -.356E-02 0.258E-02 -.209E+02 0.581E+02 0.674E+01 0.249E+02 -.238E+02 0.406E+00 -.408E+01 -.343E+02 -.720E+01 -.231E-03 -.356E-02 -.258E-02 -.209E+02 -.581E+02 0.674E+01 0.249E+02 0.238E+02 0.406E+00 -.408E+01 0.343E+02 -.720E+01 -.230E-03 0.356E-02 -.258E-02 0.209E+02 -.581E+02 -.674E+01 -.249E+02 0.238E+02 -.406E+00 0.408E+01 0.343E+02 0.720E+01 0.231E-03 0.356E-02 0.258E-02 0.779E+01 -.979E+02 0.157E+03 -.373E+02 0.853E+02 -.182E+03 0.295E+02 0.126E+02 0.251E+02 0.931E-02 -.371E-02 0.660E-02 -.779E+01 -.979E+02 -.157E+03 0.373E+02 0.853E+02 0.182E+03 -.295E+02 0.126E+02 -.251E+02 -.931E-02 -.371E-02 -.660E-02 -.779E+01 0.979E+02 -.157E+03 0.373E+02 -.853E+02 0.182E+03 -.295E+02 -.126E+02 -.251E+02 -.931E-02 0.371E-02 -.660E-02 0.779E+01 0.979E+02 0.157E+03 -.373E+02 -.853E+02 -.182E+03 0.295E+02 -.126E+02 0.251E+02 0.931E-02 0.371E-02 0.660E-02 -.133E+02 0.634E+02 0.120E+03 -.605E+01 -.341E+02 -.135E+03 0.194E+02 -.294E+02 0.156E+02 0.952E-02 0.355E-02 -.140E-02 0.133E+02 0.634E+02 -.120E+03 0.605E+01 -.341E+02 0.135E+03 -.194E+02 -.294E+02 -.156E+02 -.952E-02 0.355E-02 0.140E-02 0.133E+02 -.634E+02 -.120E+03 0.605E+01 0.341E+02 0.135E+03 -.194E+02 0.294E+02 -.156E+02 -.952E-02 -.355E-02 0.140E-02 -.133E+02 -.634E+02 0.120E+03 -.605E+01 0.341E+02 -.135E+03 0.194E+02 0.294E+02 0.156E+02 0.952E-02 -.355E-02 -.140E-02 -.187E+02 0.306E+02 -.344E+02 0.375E+02 -.773E+01 0.482E+02 -.187E+02 -.229E+02 -.139E+02 0.284E-02 0.244E-02 -.391E-02 0.187E+02 0.306E+02 0.344E+02 -.375E+02 -.773E+01 -.482E+02 0.187E+02 -.229E+02 0.139E+02 -.284E-02 0.244E-02 0.391E-02 0.187E+02 -.306E+02 0.344E+02 -.375E+02 0.773E+01 -.482E+02 0.187E+02 0.229E+02 0.139E+02 -.284E-02 -.244E-02 0.391E-02 -.187E+02 -.306E+02 -.344E+02 0.375E+02 0.773E+01 0.482E+02 -.187E+02 0.229E+02 -.139E+02 0.284E-02 -.244E-02 -.391E-02 0.340E+02 0.243E-05 -.578E+02 -.621E+02 -.356E-12 0.356E+02 0.281E+02 0.000E+00 0.222E+02 0.102E-01 0.588E-06 0.312E-02 -.340E+02 -.243E-05 0.578E+02 0.621E+02 -.112E-13 -.356E+02 -.281E+02 0.000E+00 -.222E+02 -.102E-01 -.588E-06 -.312E-02 -.720E+02 0.661E-05 -.124E+02 0.796E+02 0.112E-11 0.116E+02 -.761E+01 0.000E+00 0.795E+00 0.784E-03 -.112E-06 -.108E-02 0.720E+02 -.661E-05 0.124E+02 -.796E+02 -.106E-11 -.116E+02 0.761E+01 0.000E+00 -.795E+00 -.784E-03 0.112E-06 0.108E-02 0.597E+01 -.710E-07 -.953E+02 -.696E+01 0.719E-12 0.103E+03 0.951E+00 0.000E+00 -.803E+01 0.729E-03 -.873E-07 0.605E-03 -.597E+01 0.710E-07 0.953E+02 0.696E+01 -.552E-12 -.103E+03 -.951E+00 0.000E+00 0.803E+01 -.729E-03 0.873E-07 -.605E-03 -.528E+02 -.632E-05 -.352E+02 0.595E+02 -.161E-12 0.377E+02 -.669E+01 0.000E+00 -.246E+01 0.146E-02 0.593E-07 -.182E-03 0.528E+02 0.632E-05 0.352E+02 -.595E+02 0.184E-12 -.377E+02 0.669E+01 0.000E+00 0.246E+01 -.146E-02 -.593E-07 0.182E-03 0.461E+02 0.235E-06 -.916E+02 -.509E+02 -.141E-11 0.986E+02 0.474E+01 0.000E+00 -.695E+01 -.719E-03 -.309E-07 0.117E-02 -.461E+02 -.235E-06 0.916E+02 0.509E+02 0.146E-11 -.986E+02 -.474E+01 0.000E+00 0.695E+01 0.719E-03 0.309E-07 -.117E-02 -.372E+02 0.317E+02 -.456E+02 0.417E+02 -.340E+02 0.505E+02 -.450E+01 0.228E+01 -.484E+01 -.255E-03 -.519E-04 0.367E-03 0.372E+02 0.317E+02 0.456E+02 -.417E+02 -.340E+02 -.505E+02 0.450E+01 0.228E+01 0.484E+01 0.255E-03 -.518E-04 -.367E-03 0.372E+02 -.317E+02 0.456E+02 -.417E+02 0.340E+02 -.505E+02 0.450E+01 -.228E+01 0.484E+01 0.255E-03 0.519E-04 -.367E-03 -.372E+02 -.317E+02 -.456E+02 0.417E+02 0.340E+02 0.505E+02 -.450E+01 -.228E+01 -.484E+01 -.255E-03 0.518E-04 0.367E-03 0.436E+02 0.665E+02 0.214E+02 -.482E+02 -.727E+02 -.237E+02 0.456E+01 0.610E+01 0.229E+01 0.513E-03 -.298E-04 0.378E-03 -.436E+02 0.665E+02 -.214E+02 0.482E+02 -.727E+02 0.237E+02 -.456E+01 0.610E+01 -.229E+01 -.514E-03 -.297E-04 -.378E-03 -.436E+02 -.665E+02 -.214E+02 0.482E+02 0.727E+02 0.237E+02 -.456E+01 -.610E+01 -.229E+01 -.513E-03 0.298E-04 -.378E-03 0.436E+02 -.665E+02 0.214E+02 -.482E+02 0.727E+02 -.237E+02 0.456E+01 -.610E+01 0.229E+01 0.514E-03 0.297E-04 0.378E-03 -.683E+02 -.211E+02 0.344E+02 0.757E+02 0.213E+02 -.365E+02 -.741E+01 -.119E+00 0.213E+01 -.178E-03 -.485E-03 0.508E-03 0.683E+02 -.211E+02 -.344E+02 -.757E+02 0.213E+02 0.365E+02 0.741E+01 -.119E+00 -.213E+01 0.178E-03 -.485E-03 -.508E-03 0.683E+02 0.211E+02 -.344E+02 -.757E+02 -.213E+02 0.365E+02 0.741E+01 0.119E+00 -.213E+01 0.178E-03 0.485E-03 -.508E-03 -.683E+02 0.211E+02 0.344E+02 0.757E+02 -.213E+02 -.365E+02 -.741E+01 0.119E+00 0.213E+01 -.178E-03 0.485E-03 0.508E-03 -.223E+01 -.485E+02 -.271E+02 0.167E+01 0.528E+02 0.340E+02 0.687E+00 -.427E+01 -.686E+01 0.101E-02 -.148E-02 -.998E-03 0.223E+01 -.485E+02 0.271E+02 -.167E+01 0.528E+02 -.340E+02 -.687E+00 -.427E+01 0.686E+01 -.101E-02 -.148E-02 0.998E-03 0.223E+01 0.485E+02 0.271E+02 -.167E+01 -.528E+02 -.340E+02 -.687E+00 0.427E+01 0.686E+01 -.101E-02 0.148E-02 0.998E-03 -.223E+01 0.485E+02 -.271E+02 0.167E+01 -.528E+02 0.340E+02 0.687E+00 0.427E+01 -.686E+01 0.101E-02 0.148E-02 -.998E-03 -.647E+02 0.403E+02 0.412E+02 0.714E+02 -.434E+02 -.444E+02 -.677E+01 0.311E+01 0.320E+01 0.908E-03 0.834E-04 0.311E-03 0.647E+02 0.403E+02 -.412E+02 -.714E+02 -.434E+02 0.444E+02 0.677E+01 0.311E+01 -.320E+01 -.908E-03 0.834E-04 -.311E-03 0.647E+02 -.403E+02 -.412E+02 -.714E+02 0.434E+02 0.444E+02 0.677E+01 -.311E+01 -.320E+01 -.908E-03 -.834E-04 -.311E-03 -.647E+02 -.403E+02 0.412E+02 0.714E+02 0.434E+02 -.444E+02 -.677E+01 -.311E+01 0.320E+01 0.908E-03 -.834E-04 0.311E-03 0.133E+02 0.527E+02 -.264E+02 -.159E+02 -.577E+02 0.320E+02 0.258E+01 0.508E+01 -.580E+01 0.480E-03 -.115E-04 0.930E-03 -.133E+02 0.527E+02 0.264E+02 0.159E+02 -.577E+02 -.320E+02 -.258E+01 0.508E+01 0.580E+01 -.480E-03 -.115E-04 -.930E-03 -.133E+02 -.527E+02 0.264E+02 0.159E+02 0.577E+02 -.320E+02 -.258E+01 -.508E+01 0.580E+01 -.480E-03 0.115E-04 -.930E-03 0.133E+02 -.527E+02 -.264E+02 -.159E+02 0.577E+02 0.320E+02 0.258E+01 -.508E+01 -.580E+01 0.480E-03 0.115E-04 0.930E-03 -.696E+01 0.793E+02 -.285E+01 0.803E+01 -.869E+02 0.219E+01 -.113E+01 0.761E+01 0.651E+00 0.431E-03 -.620E-04 -.367E-03 0.696E+01 0.793E+02 0.285E+01 -.803E+01 -.869E+02 -.219E+01 0.113E+01 0.761E+01 -.651E+00 -.431E-03 -.618E-04 0.367E-03 0.696E+01 -.793E+02 0.285E+01 -.803E+01 0.869E+02 -.219E+01 0.113E+01 -.761E+01 -.651E+00 -.431E-03 0.620E-04 0.367E-03 -.696E+01 -.793E+02 -.285E+01 0.803E+01 0.869E+02 0.219E+01 -.113E+01 -.761E+01 0.651E+00 0.431E-03 0.618E-04 -.367E-03 0.426E+02 -.895E+01 0.192E+02 -.491E+02 0.105E+02 -.231E+02 0.653E+01 -.156E+01 0.386E+01 0.111E-02 -.693E-04 -.345E-03 -.426E+02 -.895E+01 -.192E+02 0.491E+02 0.105E+02 0.231E+02 -.653E+01 -.156E+01 -.386E+01 -.111E-02 -.693E-04 0.345E-03 -.426E+02 0.895E+01 -.192E+02 0.491E+02 -.105E+02 0.231E+02 -.653E+01 0.156E+01 -.386E+01 -.111E-02 0.693E-04 0.345E-03 0.426E+02 0.895E+01 0.192E+02 -.491E+02 -.105E+02 -.231E+02 0.653E+01 0.156E+01 0.386E+01 0.111E-02 0.693E-04 -.345E-03 -.579E+02 -.179E-05 0.156E+02 0.649E+02 -.885E-12 -.181E+02 -.700E+01 0.847E-21 0.253E+01 0.121E-02 0.140E-06 0.266E-03 0.579E+02 0.179E-05 -.156E+02 -.649E+02 0.729E-12 0.181E+02 0.700E+01 -.847E-21 -.253E+01 -.121E-02 -.140E-06 -.266E-03 0.121E+02 0.323E-06 -.805E+02 -.124E+02 -.100E-12 0.886E+02 0.284E+00 0.000E+00 -.810E+01 0.128E-02 0.155E-06 0.498E-03 -.121E+02 -.323E-06 0.805E+02 0.124E+02 0.850E-12 -.886E+02 -.284E+00 0.000E+00 0.810E+01 -.128E-02 -.155E-06 -.498E-03 ----------------------------------------------------------------------------------------------- 0.158E-10 -.907E-10 -.204E-09 0.728E-13 -.150E-12 0.540E-12 -.355E-14 0.355E-14 0.160E-13 -.139E-10 -.978E-12 0.128E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26881 0.00000 3.90872 -0.010090 -0.000000 -0.021412 5.47146 0.00000 5.41096 0.010090 -0.000000 0.021412 2.93363 0.00000 8.73811 -0.004771 -0.000000 -0.037690 15.80665 0.00000 0.58158 0.004771 -0.000000 0.037690 22.70158 5.01228 7.82165 -0.027757 -0.011646 -0.015295 15.65305 5.01228 1.35540 0.027757 -0.011646 0.015295 5.84587 3.07878 1.42672 0.027757 0.011646 0.015295 12.89440 3.07878 7.89297 -0.027757 0.011646 -0.015295 9.37014 0.00000 4.65984 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.46655 4.04553 4.69551 -0.000000 -0.000000 0.000000 14.27372 4.04553 4.62418 -0.000000 -0.000000 0.000000 19.39785 4.02282 2.22183 0.040683 0.057479 -0.025627 18.95677 4.02282 6.95522 -0.040683 0.057479 0.025627 9.14960 4.06825 7.02654 -0.040683 -0.057479 0.025627 9.59068 4.06825 2.29315 0.040683 -0.057479 -0.025627 21.07129 5.35158 4.74216 -0.091592 -0.009815 -0.059762 17.28334 5.35158 4.43488 0.091592 -0.009815 0.059762 7.47616 2.73949 4.50620 0.091592 0.009815 0.059762 11.26411 2.73949 4.81348 -0.091592 0.009815 -0.059762 16.79870 2.73556 9.18703 0.281711 -0.142198 0.034309 21.55592 2.73556 -0.00998 -0.281711 -0.142198 -0.034309 11.74875 5.35551 0.06134 -0.281711 0.142198 -0.034309 6.99153 5.35551 9.25835 0.281711 0.142198 0.034309 3.89374 0.00000 2.50720 -0.014330 -0.000000 0.018861 14.84653 0.00000 6.81249 0.014330 -0.000000 -0.018861 2.12706 0.00000 5.64447 -0.024873 -0.000000 -0.043100 16.61321 0.00000 3.67522 0.024873 -0.000000 0.043100 23.06671 6.30586 1.14712 -0.041468 -0.007591 0.021592 15.28791 6.30586 8.02993 0.041468 -0.007591 -0.021592 5.48073 1.78521 8.10125 0.041468 0.007591 -0.021592 13.25954 1.78521 1.21844 -0.041468 0.007591 0.021592 20.19850 3.79928 8.54154 0.057069 -0.052887 0.115625 18.15612 3.79928 0.63550 -0.057069 -0.052887 -0.115625 8.34894 4.29179 0.70683 -0.057069 0.052887 -0.115625 10.39133 4.29179 8.61286 0.057069 0.052887 0.115625 20.66949 4.27202 3.82987 -0.010545 -0.076533 -0.085157 17.68513 4.27202 5.34718 0.010545 -0.076533 0.085157 7.87796 3.81904 5.41850 0.010545 0.076533 0.085157 10.86232 3.81904 3.90119 -0.010545 0.076533 -0.085157 20.50406 5.11545 6.08596 0.007540 0.025258 0.151386 17.85056 5.11545 3.09109 -0.007540 0.025258 -0.151386 8.04339 2.97562 3.16241 -0.007540 -0.025258 -0.151386 10.69689 2.97562 6.15728 0.007540 -0.025258 0.151386 20.61025 6.67468 4.21600 0.071274 0.097022 -0.078953 17.74437 6.67468 4.96105 -0.071274 0.097022 0.078953 7.93720 1.41639 5.03237 -0.071274 -0.097022 0.078953 10.80307 1.41639 4.28732 0.071274 -0.097022 -0.078953 20.15318 1.39973 8.99372 0.041939 0.084869 -0.022058 18.20144 1.39973 0.18332 -0.041939 0.084869 0.022058 8.39427 6.69133 0.25465 -0.041939 -0.084869 0.022058 10.34600 6.69133 9.06504 0.041939 -0.084869 -0.022058 21.04431 3.00545 1.37276 -0.031741 0.008264 -0.044709 17.31032 3.00545 7.80429 0.031741 0.008264 0.044709 7.50314 5.08562 7.87561 0.031741 -0.008264 0.044709 11.23713 5.08562 1.44408 -0.031741 -0.008264 -0.044709 22.55895 5.42920 4.84121 0.017522 0.048729 -0.010356 15.79567 5.42920 4.33584 -0.017522 0.048729 0.010356 5.98850 2.66187 4.40716 -0.017522 -0.048729 0.010356 12.75178 2.66187 4.91253 0.017522 -0.048729 -0.010356 3.40983 2.68067 0.12697 0.024874 0.031910 -0.005493 15.33044 2.68067 9.19272 -0.024874 0.031910 0.005493 25.13762 5.41040 9.12140 -0.024874 -0.031910 0.005493 13.21701 5.41040 0.05565 0.024874 -0.031910 -0.005493 0.78796 0.00000 2.18696 0.024690 -0.000000 0.155654 17.95231 0.00000 7.13273 -0.024690 -0.000000 -0.155654 9.80381 0.00000 6.66880 0.080409 -0.000000 0.007830 8.93646 0.00000 2.65089 -0.080409 -0.000000 -0.007830 3.54057 2.83143 6.12357 0.103848 0.016006 0.018229 15.19970 2.83143 3.19612 -0.103848 0.016006 -0.018229 25.00688 5.25963 3.12480 -0.103848 -0.016006 -0.018229 13.34774 5.25963 6.05225 0.103848 -0.016006 0.018229 20.04947 5.85075 1.48644 -0.061489 -0.058257 -0.040113 18.30515 5.85075 7.69061 0.061489 -0.058257 0.040113 8.49798 2.24032 7.76193 0.061489 0.058257 0.040113 10.24230 2.24032 1.55776 -0.061489 0.058257 -0.040113 19.45481 2.17733 6.19680 0.008821 -0.099248 -0.005017 18.89981 2.17733 2.98025 -0.008821 -0.099248 0.005017 9.09264 5.91374 3.05157 -0.008821 0.099248 0.005017 9.64764 5.91374 6.26812 0.008821 0.099248 -0.005017 3.55265 2.98680 3.20696 0.039097 -0.051997 -0.009867 15.18762 2.98680 6.11273 -0.039097 -0.051997 0.009867 24.99480 5.10426 6.04141 -0.039097 0.051997 0.009867 13.35983 5.10426 3.13564 0.039097 0.051997 -0.009867 12.07754 0.00000 7.89532 -0.024811 -0.000000 0.032874 6.66273 0.00000 1.42437 0.024811 -0.000000 -0.032874 1.77821 0.00000 2.09790 -0.086823 -0.000000 -0.080511 16.96206 0.00000 7.22179 0.086823 -0.000000 0.080511 0.67687 0.00000 3.16537 -0.034719 -0.000000 -0.232641 18.06340 0.00000 6.15432 0.034719 -0.000000 0.232641 10.74146 0.00000 7.03172 0.012280 -0.000000 0.033385 7.99882 0.00000 2.28797 -0.012280 -0.000000 -0.033385 9.25819 0.00000 7.47387 -0.028800 -0.000000 0.011771 9.48209 0.00000 1.84582 0.028800 -0.000000 -0.011771 4.18276 2.47769 6.81544 -0.044688 0.000730 -0.017641 14.55751 2.47769 2.50425 0.044688 0.000730 0.017641 24.36469 5.61338 2.43293 0.044688 -0.000730 0.017641 13.98994 5.61338 6.74412 -0.044688 -0.000730 -0.017641 2.98895 2.06386 5.84997 0.004851 -0.064775 -0.020078 15.75132 2.06386 3.46972 -0.004851 -0.064775 0.020078 25.55850 6.02721 3.39840 -0.004851 0.064775 0.020078 12.79613 6.02721 5.77865 0.004851 0.064775 -0.020078 21.00896 5.87458 1.23880 0.024714 0.008564 0.014950 17.34567 5.87458 7.93825 -0.024714 0.008564 -0.014950 7.53849 2.21648 8.00957 -0.024714 -0.008564 -0.014950 11.20178 2.21648 1.31012 0.024714 -0.008564 0.014950 19.99173 6.36986 2.31803 0.132920 -0.018774 0.039287 18.36289 6.36986 6.85902 -0.132920 -0.018774 -0.039287 8.55571 1.72121 6.93034 -0.132920 0.018774 -0.039287 10.18456 1.72121 2.38935 0.132920 0.018774 0.039287 20.27869 1.79238 5.82895 -0.055133 0.049888 0.001980 18.07593 1.79238 3.34810 0.055133 0.049888 -0.001980 8.26876 6.29868 3.41942 0.055133 -0.049888 -0.001980 10.47151 6.29868 5.90027 -0.055133 -0.049888 0.001980 19.16464 1.55038 6.89472 0.023144 0.041051 -0.090752 19.18998 1.55038 2.28232 -0.023144 0.041051 0.090752 9.38281 6.54069 2.35364 -0.023144 -0.041051 0.090752 9.35747 6.54069 6.96605 0.023144 -0.041051 -0.090752 3.68840 2.01058 3.11627 -0.033182 0.105743 0.002104 15.05187 2.01058 6.20342 0.033182 0.105743 -0.002104 24.85905 6.08049 6.13210 0.033182 -0.105743 -0.002104 13.49558 6.08049 3.04495 -0.033182 -0.105743 0.002104 22.32932 3.16981 2.56477 0.014897 0.003511 0.016115 16.02531 3.16981 6.61228 -0.014897 0.003511 -0.016115 6.21813 4.92125 6.68360 -0.014897 -0.003511 -0.016115 12.52214 4.92125 2.63609 0.014897 -0.003511 0.016115 13.02089 0.00000 7.58517 0.015789 -0.000000 0.018056 5.71939 0.00000 1.73452 -0.015789 -0.000000 -0.018056 12.06924 0.00000 8.87740 -0.014197 -0.000000 -0.028453 6.67103 0.00000 0.44229 0.014197 -0.000000 0.028453 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4658835184 eV energy without entropy= -688.4658835184 energy(sigma->0) = -688.46588352 d Force = 0.5889912E-02[ 0.546E-03, 0.112E-01] d Energy = 0.6211625E-02-0.322E-03 d Force =-0.1806757E+01[-0.181E+01,-0.180E+01] d Ewald = 0.1577079E+01-0.338E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1264310E-01 (-0.1053000E+01) number of electron 559.9999975 magnetization augmentation part 35.1301806 magnetization free energy = -0.676037911808E+03 energy without entropy= -0.676037911808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1681273E-01 (-0.2315738E-01) number of electron 559.9999975 magnetization augmentation part 35.1542448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9667 0.9667 free energy = -0.676054724536E+03 energy without entropy= -0.676054724536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1817964E-02 (-0.5355270E-03) number of electron 559.9999975 magnetization augmentation part 35.1594728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 1.0574 1.6888 free energy = -0.676052906572E+03 energy without entropy= -0.676052906572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.2829188E-03 (-0.3359791E-03) number of electron 559.9999975 magnetization augmentation part 35.1577580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 2.0938 1.0224 1.0224 free energy = -0.676052623653E+03 energy without entropy= -0.676052623653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.9669420E-05 (-0.5465226E-04) number of electron 559.9999975 magnetization augmentation part 35.1558381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 2.3662 1.1055 1.1055 0.8345 free energy = -0.676052633323E+03 energy without entropy= -0.676052633323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1824486E-04 (-0.1083443E-04) number of electron 559.9999975 magnetization augmentation part 35.1558266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3604 2.4361 1.2183 1.0888 1.0293 1.0293 free energy = -0.676052651568E+03 energy without entropy= -0.676052651568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.6811752E-06 (-0.1355225E-05) number of electron 559.9999975 magnetization augmentation part 35.1558266 magnetization free energy = -0.676052650886E+03 energy without entropy= -0.676052650886E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3279 2 -35.3279 3 -35.0309 4 -35.0309 5 -34.8583 6 -34.8583 7 -34.8583 8 -34.8583 9 -38.9609 10 -39.6182 11 -38.8622 12 -38.8622 13 -38.7891 14 -38.7891 15 -38.7891 16 -38.7891 17 -94.9299 18 -94.9299 19 -94.9299 20 -94.9299 21 -94.7718 22 -94.7718 23 -94.7718 24 -94.7718 25 -93.8956 26 -93.8956 27 -93.5369 28 -93.5369 29 -93.1729 30 -93.1729 31 -93.1729 32 -93.1729 33 -74.3206 34 -74.3206 35 -74.3206 36 -74.3206 37 -74.3960 38 -74.3960 39 -74.3960 40 -74.3960 41 -74.4460 42 -74.4460 43 -74.4460 44 -74.4460 45 -74.5972 46 -74.5972 47 -74.5972 48 -74.5972 49 -74.4968 50 -74.4968 51 -74.4968 52 -74.4968 53 -74.4229 54 -74.4229 55 -74.4229 56 -74.4229 57 -74.5254 58 -74.5254 59 -74.5254 60 -74.5254 61 -74.1054 62 -74.1054 63 -74.1054 64 -74.1054 65 -75.5830 66 -75.5830 67 -75.0176 68 -75.0176 69 -75.0857 70 -75.0857 71 -75.0857 72 -75.0857 73 -74.6611 74 -74.6611 75 -74.6611 76 -74.6611 77 -75.0615 78 -75.0615 79 -75.0615 80 -75.0615 81 -74.8980 82 -74.8980 83 -74.8980 84 -74.8980 85 -75.0110 86 -75.0110 87 -38.8169 88 -38.8169 89 -39.3172 90 -39.3172 91 -38.0020 92 -38.0020 93 -39.1099 94 -39.1099 95 -38.1885 96 -38.1886 97 -38.1885 98 -38.1886 99 -38.7318 100 -38.7318 101 -38.7318 102 -38.7318 103 -37.9890 104 -37.9891 105 -37.9890 106 -37.9891 107 -38.4219 108 -38.4219 109 -38.4219 110 -38.4219 111 -38.6947 112 -38.6948 113 -38.6947 114 -38.6948 115 -38.7481 116 -38.7481 117 -38.7481 118 -38.7481 119 -38.4634 120 -38.4634 121 -38.4634 122 -38.4634 123 -38.0968 124 -38.0968 125 -38.0968 126 -38.0968 127 -38.4746 128 -38.4746 129 -38.6472 130 -38.6472 E-fermi : -0.1735 XC(G=0): -8.6256 alpha+bet : -7.8570 Fermi energy: -0.1735150220 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0504 2.00000 2 -28.0504 2.00000 3 -27.7701 2.00000 4 -27.7700 2.00000 5 -27.5945 2.00000 6 -27.5944 2.00000 7 -27.5877 2.00000 8 -27.5876 2.00000 9 -23.4208 2.00000 10 -23.4113 2.00000 11 -23.3528 2.00000 12 -23.3499 2.00000 13 -23.1775 2.00000 14 -23.1699 2.00000 15 -23.1187 2.00000 16 -23.1124 2.00000 17 -20.2990 2.00000 18 -20.2875 2.00000 19 -19.9967 2.00000 20 -19.9773 2.00000 21 -19.7989 2.00000 22 -19.7944 2.00000 23 -19.7936 2.00000 24 -19.7733 2.00000 25 -19.7235 2.00000 26 -19.7101 2.00000 27 -19.7089 2.00000 28 -19.6899 2.00000 29 -19.5847 2.00000 30 -19.5838 2.00000 31 -19.5527 2.00000 32 -19.5475 2.00000 33 -19.5379 2.00000 34 -19.5367 2.00000 35 -19.4624 2.00000 36 -19.4320 2.00000 37 -19.3123 2.00000 38 -19.3038 2.00000 39 -19.2324 2.00000 40 -19.2119 2.00000 41 -19.1696 2.00000 42 -19.1666 2.00000 43 -19.1288 2.00000 44 -19.1168 2.00000 45 -19.1144 2.00000 46 -19.1132 2.00000 47 -19.0844 2.00000 48 -19.0731 2.00000 49 -19.0576 2.00000 50 -19.0461 2.00000 51 -19.0065 2.00000 52 -19.0031 2.00000 53 -18.9846 2.00000 54 -18.9609 2.00000 55 -18.9215 2.00000 56 -18.9071 2.00000 57 -18.8954 2.00000 58 -18.8942 2.00000 59 -18.8882 2.00000 60 -18.8666 2.00000 61 -18.8369 2.00000 62 -18.8130 2.00000 63 -13.5753 2.00000 64 -13.5740 2.00000 65 -13.0840 2.00000 66 -13.0838 2.00000 67 -12.9339 2.00000 68 -12.9316 2.00000 69 -12.7989 2.00000 70 -12.7973 2.00000 71 -11.5717 2.00000 72 -11.5715 2.00000 73 -11.5479 2.00000 74 -11.5458 2.00000 75 -11.5261 2.00000 76 -11.5260 2.00000 77 -11.3128 2.00000 78 -11.3119 2.00000 79 -11.2741 2.00000 80 -11.2699 2.00000 81 -11.2629 2.00000 82 -11.2615 2.00000 83 -11.1876 2.00000 84 -11.1802 2.00000 85 -11.1459 2.00000 86 -11.1400 2.00000 87 -11.1110 2.00000 88 -11.1090 2.00000 89 -11.0928 2.00000 90 -11.0926 2.00000 91 -11.0908 2.00000 92 -11.0885 2.00000 93 -11.0750 2.00000 94 -11.0746 2.00000 95 -9.4833 2.00000 96 -9.2980 2.00000 97 -9.2454 2.00000 98 -9.1780 2.00000 99 -9.0617 2.00000 100 -8.8861 2.00000 101 -8.8576 2.00000 102 -8.7253 2.00000 103 -8.1255 2.00000 104 -8.0959 2.00000 105 -7.8918 2.00000 106 -7.8647 2.00000 107 -7.8086 2.00000 108 -7.7500 2.00000 109 -7.7024 2.00000 110 -7.6821 2.00000 111 -7.6163 2.00000 112 -7.5744 2.00000 113 -7.5485 2.00000 114 -7.5401 2.00000 115 -7.5203 2.00000 116 -7.4834 2.00000 117 -7.4665 2.00000 118 -7.4317 2.00000 119 -7.3747 2.00000 120 -7.3578 2.00000 121 -7.2801 2.00000 122 -7.2795 2.00000 123 -7.1814 2.00000 124 -7.0424 2.00000 125 -7.0159 2.00000 126 -6.9901 2.00000 127 -6.9884 2.00000 128 -6.9248 2.00000 129 -6.8257 2.00000 130 -6.7576 2.00000 131 -6.6323 2.00000 132 -6.6115 2.00000 133 -6.6029 2.00000 134 -6.5855 2.00000 135 -6.5579 2.00000 136 -6.4991 2.00000 137 -6.4456 2.00000 138 -6.3698 2.00000 139 -6.3376 2.00000 140 -6.2626 2.00000 141 -6.2460 2.00000 142 -6.2118 2.00000 143 -6.1332 2.00000 144 -6.1229 2.00000 145 -6.0097 2.00000 146 -5.9896 2.00000 147 -5.8212 2.00000 148 -5.7796 2.00000 149 -5.4671 2.00000 150 -5.4507 2.00000 151 -5.3326 2.00000 152 -5.2885 2.00000 153 -5.2837 2.00000 154 -5.2458 2.00000 155 -4.9359 2.00000 156 -4.8643 2.00000 157 -4.8403 2.00000 158 -4.6691 2.00000 159 -4.6424 2.00000 160 -4.6423 2.00000 161 -4.5976 2.00000 162 -4.4372 2.00000 163 -4.4182 2.00000 164 -4.3832 2.00000 165 -4.2284 2.00000 166 -4.2246 2.00000 167 -4.0674 2.00000 168 -4.0319 2.00000 169 -3.8332 2.00000 170 -3.6948 2.00000 171 -3.6542 2.00000 172 -3.6470 2.00000 173 -3.5375 2.00000 174 -3.5108 2.00000 175 -3.5090 2.00000 176 -3.4932 2.00000 177 -3.4723 2.00000 178 -3.4495 2.00000 179 -3.4167 2.00000 180 -3.4158 2.00000 181 -3.3916 2.00000 182 -3.3287 2.00000 183 -3.2874 2.00000 184 -3.2767 2.00000 185 -3.2668 2.00000 186 -3.2313 2.00000 187 -3.1884 2.00000 188 -3.1324 2.00000 189 -3.1275 2.00000 190 -3.0855 2.00000 191 -3.0453 2.00000 192 -3.0150 2.00000 193 -3.0125 2.00000 194 -2.9869 2.00000 195 -2.9619 2.00000 196 -2.9141 2.00000 197 -2.8759 2.00000 198 -2.8553 2.00000 199 -2.8187 2.00000 200 -2.7784 2.00000 201 -2.7783 2.00000 202 -2.6906 2.00000 203 -2.6279 2.00000 204 -2.6208 2.00000 205 -2.6004 2.00000 206 -2.5652 2.00000 207 -2.5633 2.00000 208 -2.5050 2.00000 209 -2.4752 2.00000 210 -2.4265 2.00000 211 -2.3793 2.00000 212 -2.3328 2.00000 213 -2.3068 2.00000 214 -2.2777 2.00000 215 -2.2261 2.00000 216 -2.2029 2.00000 217 -2.1505 2.00000 218 -2.1291 2.00000 219 -2.0324 2.00000 220 -1.9904 2.00000 221 -1.9759 2.00000 222 -1.9232 2.00000 223 -1.8652 2.00000 224 -1.8207 2.00000 225 -1.8033 2.00000 226 -1.7804 2.00000 227 -1.7773 2.00000 228 -1.7239 2.00000 229 -1.6855 2.00000 230 -1.6767 2.00000 231 -1.6464 2.00000 232 -1.6190 2.00000 233 -1.5974 2.00000 234 -1.5970 2.00000 235 -1.5491 2.00000 236 -1.5281 2.00000 237 -1.4462 2.00000 238 -1.3978 2.00000 239 -1.3917 2.00000 240 -1.3720 2.00000 241 -1.3379 2.00000 242 -1.3329 2.00000 243 -1.2531 2.00000 244 -1.2473 2.00000 245 -1.2028 2.00000 246 -1.1482 2.00000 247 -1.1448 2.00000 248 -1.1288 2.00000 249 -1.0927 2.00000 250 -1.0897 2.00000 251 -1.0497 2.00000 252 -1.0299 2.00000 253 -1.0189 2.00000 254 -1.0053 2.00000 255 -0.9674 2.00000 256 -0.9671 2.00000 257 -0.9618 2.00000 258 -0.9509 2.00000 259 -0.9348 2.00000 260 -0.9044 2.00000 261 -0.8983 2.00000 262 -0.8979 2.00000 263 -0.8978 2.00000 264 -0.8549 2.00000 265 -0.8426 2.00000 266 -0.8316 2.00000 267 -0.8073 2.00000 268 -0.8044 2.00000 269 -0.7781 2.00000 270 -0.7705 2.00000 271 -0.7463 2.00000 272 -0.7447 2.00000 273 -0.7053 2.00000 274 -0.6987 2.00000 275 -0.6327 2.00000 276 -0.6136 2.00000 277 -0.6093 2.00000 278 -0.6037 2.00000 279 -0.4440 2.00000 280 -0.4280 2.00000 281 4.5643 0.00000 282 5.6163 0.00000 283 5.8337 0.00000 284 6.2411 0.00000 285 6.4108 0.00000 286 6.5110 0.00000 287 6.5330 0.00000 288 6.6667 0.00000 289 6.6887 0.00000 290 6.7489 0.00000 291 6.9975 0.00000 292 7.0282 0.00000 293 7.0687 0.00000 294 7.1600 0.00000 295 7.2432 0.00000 296 7.2898 0.00000 297 7.3657 0.00000 298 7.4093 0.00000 299 7.4569 0.00000 300 7.5446 0.00000 301 7.6774 0.00000 302 7.6936 0.00000 303 7.7211 0.00000 304 7.7303 0.00000 305 7.7572 0.00000 306 7.8342 0.00000 307 7.8377 0.00000 308 7.8562 0.00000 309 7.9178 0.00000 310 7.9666 0.00000 311 7.9997 0.00000 312 7.9999 0.00000 313 8.0377 0.00000 314 8.0919 0.00000 315 8.1425 0.00000 316 8.1428 0.00000 317 8.1815 0.00000 318 8.1895 0.00000 319 8.1985 0.00000 320 8.2415 0.00000 321 8.2436 0.00000 322 8.2603 0.00000 323 8.3320 0.00000 324 8.3588 0.00000 325 8.4151 0.00000 326 8.4403 0.00000 327 8.5082 0.00000 328 8.5156 0.00000 329 8.5311 0.00000 330 8.6297 0.00000 331 8.6580 0.00000 332 8.6869 0.00000 333 8.6880 0.00000 334 8.7016 0.00000 335 8.7587 0.00000 336 8.7682 0.00000 337 8.7896 0.00000 338 8.8028 0.00000 339 8.8065 0.00000 340 8.8097 0.00000 341 8.8946 0.00000 342 8.9107 0.00000 343 8.9283 0.00000 344 9.0117 0.00000 345 9.0288 0.00000 346 9.0507 0.00000 347 9.0546 0.00000 348 9.0608 0.00000 349 9.0610 0.00000 350 9.1135 0.00000 351 9.1725 0.00000 352 9.2254 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0504 2.00000 2 -28.0504 2.00000 3 -27.7700 2.00000 4 -27.7700 2.00000 5 -27.5944 2.00000 6 -27.5944 2.00000 7 -27.5876 2.00000 8 -27.5876 2.00000 9 -23.4200 2.00000 10 -23.4121 2.00000 11 -23.3536 2.00000 12 -23.3490 2.00000 13 -23.1780 2.00000 14 -23.1694 2.00000 15 -23.1180 2.00000 16 -23.1130 2.00000 17 -20.2990 2.00000 18 -20.2873 2.00000 19 -19.9966 2.00000 20 -19.9774 2.00000 21 -19.8017 2.00000 22 -19.7969 2.00000 23 -19.7867 2.00000 24 -19.7741 2.00000 25 -19.7221 2.00000 26 -19.7178 2.00000 27 -19.6996 2.00000 28 -19.6930 2.00000 29 -19.5859 2.00000 30 -19.5854 2.00000 31 -19.5552 2.00000 32 -19.5487 2.00000 33 -19.5361 2.00000 34 -19.5326 2.00000 35 -19.4612 2.00000 36 -19.4330 2.00000 37 -19.3137 2.00000 38 -19.3001 2.00000 39 -19.2315 2.00000 40 -19.2180 2.00000 41 -19.1754 2.00000 42 -19.1594 2.00000 43 -19.1224 2.00000 44 -19.1204 2.00000 45 -19.1180 2.00000 46 -19.1112 2.00000 47 -19.0881 2.00000 48 -19.0711 2.00000 49 -19.0581 2.00000 50 -19.0380 2.00000 51 -19.0121 2.00000 52 -19.0033 2.00000 53 -18.9850 2.00000 54 -18.9600 2.00000 55 -18.9217 2.00000 56 -18.9081 2.00000 57 -18.8945 2.00000 58 -18.8924 2.00000 59 -18.8892 2.00000 60 -18.8670 2.00000 61 -18.8375 2.00000 62 -18.8128 2.00000 63 -13.5747 2.00000 64 -13.5746 2.00000 65 -13.0843 2.00000 66 -13.0835 2.00000 67 -12.9331 2.00000 68 -12.9324 2.00000 69 -12.7983 2.00000 70 -12.7977 2.00000 71 -11.5719 2.00000 72 -11.5714 2.00000 73 -11.5473 2.00000 74 -11.5464 2.00000 75 -11.5261 2.00000 76 -11.5260 2.00000 77 -11.3123 2.00000 78 -11.3123 2.00000 79 -11.2731 2.00000 80 -11.2721 2.00000 81 -11.2623 2.00000 82 -11.2616 2.00000 83 -11.1841 2.00000 84 -11.1839 2.00000 85 -11.1427 2.00000 86 -11.1426 2.00000 87 -11.1101 2.00000 88 -11.1100 2.00000 89 -11.0931 2.00000 90 -11.0924 2.00000 91 -11.0899 2.00000 92 -11.0895 2.00000 93 -11.0749 2.00000 94 -11.0748 2.00000 95 -9.4450 2.00000 96 -9.3882 2.00000 97 -9.2072 2.00000 98 -9.1420 2.00000 99 -9.0469 2.00000 100 -8.9502 2.00000 101 -8.8162 2.00000 102 -8.7445 2.00000 103 -8.1253 2.00000 104 -8.0968 2.00000 105 -7.8908 2.00000 106 -7.8628 2.00000 107 -7.8021 2.00000 108 -7.7566 2.00000 109 -7.7001 2.00000 110 -7.6891 2.00000 111 -7.5930 2.00000 112 -7.5922 2.00000 113 -7.5492 2.00000 114 -7.5419 2.00000 115 -7.4951 2.00000 116 -7.4934 2.00000 117 -7.4337 2.00000 118 -7.4330 2.00000 119 -7.3854 2.00000 120 -7.3761 2.00000 121 -7.2813 2.00000 122 -7.2061 2.00000 123 -7.2000 2.00000 124 -7.1315 2.00000 125 -7.0382 2.00000 126 -7.0149 2.00000 127 -7.0034 2.00000 128 -6.9193 2.00000 129 -6.7391 2.00000 130 -6.7116 2.00000 131 -6.6916 2.00000 132 -6.6419 2.00000 133 -6.5794 2.00000 134 -6.5589 2.00000 135 -6.5278 2.00000 136 -6.4882 2.00000 137 -6.4739 2.00000 138 -6.4171 2.00000 139 -6.3178 2.00000 140 -6.2777 2.00000 141 -6.2251 2.00000 142 -6.2243 2.00000 143 -6.1267 2.00000 144 -6.1250 2.00000 145 -6.0127 2.00000 146 -5.9829 2.00000 147 -5.8155 2.00000 148 -5.7874 2.00000 149 -5.4579 2.00000 150 -5.4511 2.00000 151 -5.3316 2.00000 152 -5.2981 2.00000 153 -5.2876 2.00000 154 -5.2509 2.00000 155 -4.8920 2.00000 156 -4.8835 2.00000 157 -4.8064 2.00000 158 -4.7370 2.00000 159 -4.6511 2.00000 160 -4.6256 2.00000 161 -4.5565 2.00000 162 -4.4479 2.00000 163 -4.4265 2.00000 164 -4.3914 2.00000 165 -4.2388 2.00000 166 -4.2198 2.00000 167 -4.0720 2.00000 168 -4.0265 2.00000 169 -3.8450 2.00000 170 -3.7014 2.00000 171 -3.6404 2.00000 172 -3.6314 2.00000 173 -3.5533 2.00000 174 -3.5283 2.00000 175 -3.5042 2.00000 176 -3.5007 2.00000 177 -3.4535 2.00000 178 -3.4497 2.00000 179 -3.4461 2.00000 180 -3.4405 2.00000 181 -3.3704 2.00000 182 -3.3465 2.00000 183 -3.2915 2.00000 184 -3.2491 2.00000 185 -3.2169 2.00000 186 -3.2153 2.00000 187 -3.1820 2.00000 188 -3.1478 2.00000 189 -3.1272 2.00000 190 -3.1104 2.00000 191 -3.0371 2.00000 192 -3.0290 2.00000 193 -3.0026 2.00000 194 -2.9624 2.00000 195 -2.9552 2.00000 196 -2.9246 2.00000 197 -2.9046 2.00000 198 -2.8907 2.00000 199 -2.8324 2.00000 200 -2.7822 2.00000 201 -2.7094 2.00000 202 -2.6928 2.00000 203 -2.6262 2.00000 204 -2.6168 2.00000 205 -2.5938 2.00000 206 -2.5894 2.00000 207 -2.5253 2.00000 208 -2.5089 2.00000 209 -2.4747 2.00000 210 -2.4363 2.00000 211 -2.3632 2.00000 212 -2.3593 2.00000 213 -2.2849 2.00000 214 -2.2737 2.00000 215 -2.2298 2.00000 216 -2.1889 2.00000 217 -2.1625 2.00000 218 -2.1552 2.00000 219 -2.0283 2.00000 220 -1.9956 2.00000 221 -1.9743 2.00000 222 -1.9658 2.00000 223 -1.8439 2.00000 224 -1.8128 2.00000 225 -1.7870 2.00000 226 -1.7737 2.00000 227 -1.7481 2.00000 228 -1.7137 2.00000 229 -1.7089 2.00000 230 -1.6792 2.00000 231 -1.6505 2.00000 232 -1.6394 2.00000 233 -1.6187 2.00000 234 -1.5463 2.00000 235 -1.5459 2.00000 236 -1.5281 2.00000 237 -1.4781 2.00000 238 -1.4132 2.00000 239 -1.3692 2.00000 240 -1.3684 2.00000 241 -1.3364 2.00000 242 -1.3289 2.00000 243 -1.2637 2.00000 244 -1.2592 2.00000 245 -1.2257 2.00000 246 -1.1533 2.00000 247 -1.1277 2.00000 248 -1.1103 2.00000 249 -1.0854 2.00000 250 -1.0768 2.00000 251 -1.0722 2.00000 252 -1.0387 2.00000 253 -1.0188 2.00000 254 -1.0006 2.00000 255 -0.9956 2.00000 256 -0.9665 2.00000 257 -0.9504 2.00000 258 -0.9357 2.00000 259 -0.9215 2.00000 260 -0.9073 2.00000 261 -0.9032 2.00000 262 -0.8954 2.00000 263 -0.8754 2.00000 264 -0.8591 2.00000 265 -0.8335 2.00000 266 -0.8312 2.00000 267 -0.8160 2.00000 268 -0.7986 2.00000 269 -0.7897 2.00000 270 -0.7800 2.00000 271 -0.7430 2.00000 272 -0.7355 2.00000 273 -0.7284 2.00000 274 -0.7090 2.00000 275 -0.6548 2.00000 276 -0.6196 2.00000 277 -0.6095 2.00000 278 -0.5596 2.00000 279 -0.4492 2.00000 280 -0.4375 2.00000 281 4.8764 0.00000 282 5.1013 0.00000 283 5.9585 0.00000 284 6.1361 0.00000 285 6.3688 0.00000 286 6.4897 0.00000 287 6.5341 0.00000 288 6.6383 0.00000 289 6.7846 0.00000 290 6.8842 0.00000 291 7.0112 0.00000 292 7.0821 0.00000 293 7.2116 0.00000 294 7.2146 0.00000 295 7.2669 0.00000 296 7.3310 0.00000 297 7.3676 0.00000 298 7.4628 0.00000 299 7.4802 0.00000 300 7.5278 0.00000 301 7.5954 0.00000 302 7.6221 0.00000 303 7.6694 0.00000 304 7.6940 0.00000 305 7.7348 0.00000 306 7.7911 0.00000 307 7.8530 0.00000 308 7.9029 0.00000 309 7.9291 0.00000 310 7.9583 0.00000 311 7.9584 0.00000 312 8.0010 0.00000 313 8.0280 0.00000 314 8.0603 0.00000 315 8.0805 0.00000 316 8.1422 0.00000 317 8.1437 0.00000 318 8.1864 0.00000 319 8.2176 0.00000 320 8.2354 0.00000 321 8.2629 0.00000 322 8.2807 0.00000 323 8.3866 0.00000 324 8.4048 0.00000 325 8.4263 0.00000 326 8.4480 0.00000 327 8.4593 0.00000 328 8.4928 0.00000 329 8.5234 0.00000 330 8.5669 0.00000 331 8.5892 0.00000 332 8.6210 0.00000 333 8.6877 0.00000 334 8.6913 0.00000 335 8.7150 0.00000 336 8.7566 0.00000 337 8.7678 0.00000 338 8.8094 0.00000 339 8.8584 0.00000 340 8.8771 0.00000 341 8.9094 0.00000 342 8.9121 0.00000 343 8.9661 0.00000 344 8.9955 0.00000 345 9.0263 0.00000 346 9.0366 0.00000 347 9.0575 0.00000 348 9.1148 0.00000 349 9.1225 0.00000 350 9.1505 0.00000 351 9.1892 0.00000 352 9.1968 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0504 2.00000 2 -28.0504 2.00000 3 -27.7701 2.00000 4 -27.7700 2.00000 5 -27.5944 2.00000 6 -27.5944 2.00000 7 -27.5877 2.00000 8 -27.5876 2.00000 9 -23.4192 2.00000 10 -23.4130 2.00000 11 -23.3546 2.00000 12 -23.3481 2.00000 13 -23.1786 2.00000 14 -23.1689 2.00000 15 -23.1175 2.00000 16 -23.1136 2.00000 17 -20.2990 2.00000 18 -20.2874 2.00000 19 -19.9964 2.00000 20 -19.9772 2.00000 21 -19.8038 2.00000 22 -19.7972 2.00000 23 -19.7827 2.00000 24 -19.7763 2.00000 25 -19.7283 2.00000 26 -19.7106 2.00000 27 -19.6972 2.00000 28 -19.6962 2.00000 29 -19.5913 2.00000 30 -19.5827 2.00000 31 -19.5573 2.00000 32 -19.5448 2.00000 33 -19.5393 2.00000 34 -19.5295 2.00000 35 -19.4603 2.00000 36 -19.4336 2.00000 37 -19.3151 2.00000 38 -19.2974 2.00000 39 -19.2298 2.00000 40 -19.2227 2.00000 41 -19.1831 2.00000 42 -19.1510 2.00000 43 -19.1215 2.00000 44 -19.1197 2.00000 45 -19.1192 2.00000 46 -19.1094 2.00000 47 -19.0975 2.00000 48 -19.0610 2.00000 49 -19.0577 2.00000 50 -19.0349 2.00000 51 -19.0189 2.00000 52 -19.0042 2.00000 53 -18.9854 2.00000 54 -18.9590 2.00000 55 -18.9198 2.00000 56 -18.9088 2.00000 57 -18.8941 2.00000 58 -18.8913 2.00000 59 -18.8908 2.00000 60 -18.8676 2.00000 61 -18.8381 2.00000 62 -18.8124 2.00000 63 -13.5751 2.00000 64 -13.5742 2.00000 65 -13.0845 2.00000 66 -13.0832 2.00000 67 -12.9332 2.00000 68 -12.9322 2.00000 69 -12.7994 2.00000 70 -12.7965 2.00000 71 -11.5722 2.00000 72 -11.5713 2.00000 73 -11.5470 2.00000 74 -11.5467 2.00000 75 -11.5262 2.00000 76 -11.5259 2.00000 77 -11.3128 2.00000 78 -11.3118 2.00000 79 -11.2731 2.00000 80 -11.2714 2.00000 81 -11.2626 2.00000 82 -11.2624 2.00000 83 -11.1879 2.00000 84 -11.1795 2.00000 85 -11.1453 2.00000 86 -11.1414 2.00000 87 -11.1114 2.00000 88 -11.1085 2.00000 89 -11.0930 2.00000 90 -11.0919 2.00000 91 -11.0919 2.00000 92 -11.0879 2.00000 93 -11.0749 2.00000 94 -11.0749 2.00000 95 -9.4859 2.00000 96 -9.2841 2.00000 97 -9.2251 2.00000 98 -9.1457 2.00000 99 -9.0921 2.00000 100 -8.9333 2.00000 101 -8.9080 2.00000 102 -8.6569 2.00000 103 -8.1250 2.00000 104 -8.1016 2.00000 105 -7.8949 2.00000 106 -7.8610 2.00000 107 -7.7971 2.00000 108 -7.7635 2.00000 109 -7.7110 2.00000 110 -7.6735 2.00000 111 -7.6326 2.00000 112 -7.5562 2.00000 113 -7.5520 2.00000 114 -7.5345 2.00000 115 -7.4868 2.00000 116 -7.4760 2.00000 117 -7.4509 2.00000 118 -7.4380 2.00000 119 -7.3803 2.00000 120 -7.3770 2.00000 121 -7.2809 2.00000 122 -7.2495 2.00000 123 -7.2222 2.00000 124 -7.0626 2.00000 125 -7.0464 2.00000 126 -7.0258 2.00000 127 -6.9868 2.00000 128 -6.8852 2.00000 129 -6.8284 2.00000 130 -6.7711 2.00000 131 -6.6121 2.00000 132 -6.6005 2.00000 133 -6.5856 2.00000 134 -6.5413 2.00000 135 -6.5178 2.00000 136 -6.5030 2.00000 137 -6.4729 2.00000 138 -6.4535 2.00000 139 -6.3299 2.00000 140 -6.2606 2.00000 141 -6.2305 2.00000 142 -6.2112 2.00000 143 -6.1372 2.00000 144 -6.1199 2.00000 145 -6.0208 2.00000 146 -5.9721 2.00000 147 -5.8100 2.00000 148 -5.7955 2.00000 149 -5.4514 2.00000 150 -5.4446 2.00000 151 -5.3529 2.00000 152 -5.3343 2.00000 153 -5.2507 2.00000 154 -5.2375 2.00000 155 -4.9166 2.00000 156 -4.8624 2.00000 157 -4.7721 2.00000 158 -4.7403 2.00000 159 -4.7054 2.00000 160 -4.5893 2.00000 161 -4.5396 2.00000 162 -4.5092 2.00000 163 -4.4084 2.00000 164 -4.3817 2.00000 165 -4.2517 2.00000 166 -4.2175 2.00000 167 -4.0655 2.00000 168 -4.0262 2.00000 169 -3.8534 2.00000 170 -3.6754 2.00000 171 -3.6558 2.00000 172 -3.6407 2.00000 173 -3.5495 2.00000 174 -3.5313 2.00000 175 -3.5275 2.00000 176 -3.4743 2.00000 177 -3.4541 2.00000 178 -3.4525 2.00000 179 -3.4505 2.00000 180 -3.4373 2.00000 181 -3.3798 2.00000 182 -3.3496 2.00000 183 -3.2715 2.00000 184 -3.2594 2.00000 185 -3.2514 2.00000 186 -3.2145 2.00000 187 -3.1655 2.00000 188 -3.1464 2.00000 189 -3.1259 2.00000 190 -3.0929 2.00000 191 -3.0360 2.00000 192 -3.0227 2.00000 193 -2.9970 2.00000 194 -2.9666 2.00000 195 -2.9453 2.00000 196 -2.9423 2.00000 197 -2.9041 2.00000 198 -2.8861 2.00000 199 -2.7874 2.00000 200 -2.7855 2.00000 201 -2.7111 2.00000 202 -2.6626 2.00000 203 -2.6278 2.00000 204 -2.6166 2.00000 205 -2.6111 2.00000 206 -2.5953 2.00000 207 -2.5772 2.00000 208 -2.4803 2.00000 209 -2.4677 2.00000 210 -2.4435 2.00000 211 -2.3982 2.00000 212 -2.3334 2.00000 213 -2.2725 2.00000 214 -2.2626 2.00000 215 -2.2461 2.00000 216 -2.1916 2.00000 217 -2.1553 2.00000 218 -2.1438 2.00000 219 -2.0514 2.00000 220 -2.0129 2.00000 221 -1.9806 2.00000 222 -1.8975 2.00000 223 -1.8585 2.00000 224 -1.8448 2.00000 225 -1.8124 2.00000 226 -1.7600 2.00000 227 -1.7519 2.00000 228 -1.7283 2.00000 229 -1.7205 2.00000 230 -1.6771 2.00000 231 -1.6457 2.00000 232 -1.6100 2.00000 233 -1.6083 2.00000 234 -1.5505 2.00000 235 -1.5491 2.00000 236 -1.5211 2.00000 237 -1.4753 2.00000 238 -1.4163 2.00000 239 -1.3582 2.00000 240 -1.3474 2.00000 241 -1.3455 2.00000 242 -1.3431 2.00000 243 -1.3082 2.00000 244 -1.2505 2.00000 245 -1.2435 2.00000 246 -1.1516 2.00000 247 -1.1225 2.00000 248 -1.1080 2.00000 249 -1.0927 2.00000 250 -1.0856 2.00000 251 -1.0256 2.00000 252 -1.0218 2.00000 253 -1.0169 2.00000 254 -0.9963 2.00000 255 -0.9691 2.00000 256 -0.9683 2.00000 257 -0.9659 2.00000 258 -0.9296 2.00000 259 -0.9164 2.00000 260 -0.9156 2.00000 261 -0.9068 2.00000 262 -0.9058 2.00000 263 -0.9013 2.00000 264 -0.8530 2.00000 265 -0.8476 2.00000 266 -0.8375 2.00000 267 -0.8185 2.00000 268 -0.8069 2.00000 269 -0.7858 2.00000 270 -0.7550 2.00000 271 -0.7475 2.00000 272 -0.7451 2.00000 273 -0.7217 2.00000 274 -0.7120 2.00000 275 -0.6616 2.00000 276 -0.6280 2.00000 277 -0.6099 2.00000 278 -0.5541 2.00000 279 -0.4415 2.00000 280 -0.4359 2.00000 281 5.0439 0.00000 282 5.3046 0.00000 283 5.3498 0.00000 284 6.0792 0.00000 285 6.3290 0.00000 286 6.5015 0.00000 287 6.7021 0.00000 288 6.7841 0.00000 289 6.7855 0.00000 290 6.8527 0.00000 291 7.0784 0.00000 292 7.1179 0.00000 293 7.2510 0.00000 294 7.2843 0.00000 295 7.2960 0.00000 296 7.3466 0.00000 297 7.3905 0.00000 298 7.4358 0.00000 299 7.4667 0.00000 300 7.4877 0.00000 301 7.5127 0.00000 302 7.6492 0.00000 303 7.6873 0.00000 304 7.7754 0.00000 305 7.7924 0.00000 306 7.8132 0.00000 307 7.8268 0.00000 308 7.8286 0.00000 309 7.9053 0.00000 310 7.9339 0.00000 311 7.9659 0.00000 312 7.9799 0.00000 313 8.0031 0.00000 314 8.0241 0.00000 315 8.1186 0.00000 316 8.1253 0.00000 317 8.1699 0.00000 318 8.1745 0.00000 319 8.2114 0.00000 320 8.2634 0.00000 321 8.2654 0.00000 322 8.3218 0.00000 323 8.3511 0.00000 324 8.3714 0.00000 325 8.4235 0.00000 326 8.4411 0.00000 327 8.4636 0.00000 328 8.5286 0.00000 329 8.5635 0.00000 330 8.5738 0.00000 331 8.5883 0.00000 332 8.5895 0.00000 333 8.6399 0.00000 334 8.6950 0.00000 335 8.6975 0.00000 336 8.6975 0.00000 337 8.7802 0.00000 338 8.7954 0.00000 339 8.7987 0.00000 340 8.8433 0.00000 341 8.8562 0.00000 342 8.9029 0.00000 343 8.9177 0.00000 344 8.9779 0.00000 345 8.9982 0.00000 346 8.9995 0.00000 347 9.0083 0.00000 348 9.1229 0.00000 349 9.1672 0.00000 350 9.1743 0.00000 351 9.1840 0.00000 352 9.2289 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0504 2.00000 2 -28.0504 2.00000 3 -27.7701 2.00000 4 -27.7700 2.00000 5 -27.5944 2.00000 6 -27.5944 2.00000 7 -27.5877 2.00000 8 -27.5876 2.00000 9 -23.4204 2.00000 10 -23.4108 2.00000 11 -23.3525 2.00000 12 -23.3497 2.00000 13 -23.1778 2.00000 14 -23.1703 2.00000 15 -23.1188 2.00000 16 -23.1125 2.00000 17 -20.2949 2.00000 18 -20.2916 2.00000 19 -19.9932 2.00000 20 -19.9811 2.00000 21 -19.8110 2.00000 22 -19.8023 2.00000 23 -19.7974 2.00000 24 -19.7510 2.00000 25 -19.7217 2.00000 26 -19.7168 2.00000 27 -19.7097 2.00000 28 -19.6727 2.00000 29 -19.5899 2.00000 30 -19.5821 2.00000 31 -19.5520 2.00000 32 -19.5504 2.00000 33 -19.5371 2.00000 34 -19.5352 2.00000 35 -19.4822 2.00000 36 -19.4111 2.00000 37 -19.3227 2.00000 38 -19.2903 2.00000 39 -19.2306 2.00000 40 -19.2104 2.00000 41 -19.1698 2.00000 42 -19.1673 2.00000 43 -19.1183 2.00000 44 -19.1162 2.00000 45 -19.1162 2.00000 46 -19.1157 2.00000 47 -19.0832 2.00000 48 -19.0784 2.00000 49 -19.0704 2.00000 50 -19.0378 2.00000 51 -19.0193 2.00000 52 -18.9987 2.00000 53 -18.9836 2.00000 54 -18.9594 2.00000 55 -18.9220 2.00000 56 -18.9094 2.00000 57 -18.8958 2.00000 58 -18.8932 2.00000 59 -18.8910 2.00000 60 -18.8650 2.00000 61 -18.8366 2.00000 62 -18.8128 2.00000 63 -13.5779 2.00000 64 -13.5772 2.00000 65 -13.0784 2.00000 66 -13.0774 2.00000 67 -12.9346 2.00000 68 -12.9319 2.00000 69 -12.7995 2.00000 70 -12.7961 2.00000 71 -11.5727 2.00000 72 -11.5718 2.00000 73 -11.5477 2.00000 74 -11.5465 2.00000 75 -11.5295 2.00000 76 -11.5289 2.00000 77 -11.3120 2.00000 78 -11.3111 2.00000 79 -11.2748 2.00000 80 -11.2704 2.00000 81 -11.2629 2.00000 82 -11.2613 2.00000 83 -11.1890 2.00000 84 -11.1811 2.00000 85 -11.1457 2.00000 86 -11.1397 2.00000 87 -11.1111 2.00000 88 -11.1086 2.00000 89 -11.0928 2.00000 90 -11.0923 2.00000 91 -11.0917 2.00000 92 -11.0882 2.00000 93 -11.0749 2.00000 94 -11.0734 2.00000 95 -9.3848 2.00000 96 -9.2817 2.00000 97 -9.1851 2.00000 98 -9.1531 2.00000 99 -9.0131 2.00000 100 -8.9988 2.00000 101 -8.9643 2.00000 102 -8.8238 2.00000 103 -8.1195 2.00000 104 -8.1040 2.00000 105 -7.8839 2.00000 106 -7.8838 2.00000 107 -7.8123 2.00000 108 -7.7820 2.00000 109 -7.6897 2.00000 110 -7.6817 2.00000 111 -7.5966 2.00000 112 -7.5723 2.00000 113 -7.5557 2.00000 114 -7.5439 2.00000 115 -7.4969 2.00000 116 -7.4728 2.00000 117 -7.4421 2.00000 118 -7.4385 2.00000 119 -7.4385 2.00000 120 -7.3272 2.00000 121 -7.3025 2.00000 122 -7.2512 2.00000 123 -7.1674 2.00000 124 -7.1574 2.00000 125 -7.0388 2.00000 126 -6.9367 2.00000 127 -6.9191 2.00000 128 -6.9026 2.00000 129 -6.7817 2.00000 130 -6.7108 2.00000 131 -6.6688 2.00000 132 -6.6137 2.00000 133 -6.5690 2.00000 134 -6.5434 2.00000 135 -6.5413 2.00000 136 -6.4953 2.00000 137 -6.3829 2.00000 138 -6.3678 2.00000 139 -6.3429 2.00000 140 -6.3273 2.00000 141 -6.3027 2.00000 142 -6.1967 2.00000 143 -6.1959 2.00000 144 -6.1452 2.00000 145 -5.9958 2.00000 146 -5.9881 2.00000 147 -5.8164 2.00000 148 -5.7690 2.00000 149 -5.4804 2.00000 150 -5.4549 2.00000 151 -5.3319 2.00000 152 -5.2625 2.00000 153 -5.2547 2.00000 154 -5.2252 2.00000 155 -4.9576 2.00000 156 -4.8653 2.00000 157 -4.8347 2.00000 158 -4.6852 2.00000 159 -4.6548 2.00000 160 -4.6092 2.00000 161 -4.5973 2.00000 162 -4.4502 2.00000 163 -4.4307 2.00000 164 -4.3815 2.00000 165 -4.1885 2.00000 166 -4.1521 2.00000 167 -4.1253 2.00000 168 -4.0939 2.00000 169 -3.8222 2.00000 170 -3.7913 2.00000 171 -3.6991 2.00000 172 -3.6136 2.00000 173 -3.5654 2.00000 174 -3.5469 2.00000 175 -3.5090 2.00000 176 -3.4711 2.00000 177 -3.4570 2.00000 178 -3.4337 2.00000 179 -3.4228 2.00000 180 -3.3909 2.00000 181 -3.2818 2.00000 182 -3.2746 2.00000 183 -3.2346 2.00000 184 -3.2220 2.00000 185 -3.2192 2.00000 186 -3.1998 2.00000 187 -3.1507 2.00000 188 -3.1283 2.00000 189 -3.1096 2.00000 190 -3.0930 2.00000 191 -3.0872 2.00000 192 -3.0361 2.00000 193 -3.0103 2.00000 194 -2.9917 2.00000 195 -2.9589 2.00000 196 -2.9157 2.00000 197 -2.8777 2.00000 198 -2.8776 2.00000 199 -2.8649 2.00000 200 -2.8051 2.00000 201 -2.7390 2.00000 202 -2.6772 2.00000 203 -2.6767 2.00000 204 -2.6640 2.00000 205 -2.6533 2.00000 206 -2.6108 2.00000 207 -2.5928 2.00000 208 -2.5418 2.00000 209 -2.4699 2.00000 210 -2.4614 2.00000 211 -2.3430 2.00000 212 -2.3203 2.00000 213 -2.3050 2.00000 214 -2.2829 2.00000 215 -2.2662 2.00000 216 -2.2056 2.00000 217 -2.1144 2.00000 218 -2.0931 2.00000 219 -2.0784 2.00000 220 -2.0014 2.00000 221 -1.9178 2.00000 222 -1.8871 2.00000 223 -1.8219 2.00000 224 -1.8086 2.00000 225 -1.7779 2.00000 226 -1.7664 2.00000 227 -1.7062 2.00000 228 -1.6966 2.00000 229 -1.6914 2.00000 230 -1.6756 2.00000 231 -1.6709 2.00000 232 -1.6518 2.00000 233 -1.6347 2.00000 234 -1.6180 2.00000 235 -1.5867 2.00000 236 -1.5623 2.00000 237 -1.4220 2.00000 238 -1.4019 2.00000 239 -1.3837 2.00000 240 -1.3642 2.00000 241 -1.3563 2.00000 242 -1.3179 2.00000 243 -1.2564 2.00000 244 -1.2333 2.00000 245 -1.1919 2.00000 246 -1.1437 2.00000 247 -1.1337 2.00000 248 -1.1306 2.00000 249 -1.0838 2.00000 250 -1.0641 2.00000 251 -1.0573 2.00000 252 -1.0546 2.00000 253 -1.0441 2.00000 254 -1.0193 2.00000 255 -1.0175 2.00000 256 -0.9664 2.00000 257 -0.9510 2.00000 258 -0.9480 2.00000 259 -0.9275 2.00000 260 -0.9265 2.00000 261 -0.9175 2.00000 262 -0.9018 2.00000 263 -0.8926 2.00000 264 -0.8597 2.00000 265 -0.8367 2.00000 266 -0.8247 2.00000 267 -0.8195 2.00000 268 -0.8051 2.00000 269 -0.8001 2.00000 270 -0.7956 2.00000 271 -0.7825 2.00000 272 -0.7442 2.00000 273 -0.7281 2.00000 274 -0.6776 2.00000 275 -0.6300 2.00000 276 -0.6219 2.00000 277 -0.6057 2.00000 278 -0.5968 2.00000 279 -0.4469 2.00000 280 -0.4197 2.00000 281 5.1147 0.00000 282 5.3212 0.00000 283 6.0078 0.00000 284 6.1021 0.00000 285 6.1264 0.00000 286 6.3019 0.00000 287 6.7283 0.00000 288 6.7377 0.00000 289 6.7592 0.00000 290 6.8872 0.00000 291 6.9027 0.00000 292 7.0274 0.00000 293 7.0302 0.00000 294 7.0919 0.00000 295 7.1956 0.00000 296 7.2705 0.00000 297 7.3400 0.00000 298 7.3851 0.00000 299 7.4275 0.00000 300 7.5909 0.00000 301 7.6042 0.00000 302 7.6272 0.00000 303 7.6366 0.00000 304 7.7113 0.00000 305 7.7200 0.00000 306 7.7485 0.00000 307 7.8079 0.00000 308 7.8302 0.00000 309 7.8884 0.00000 310 7.9503 0.00000 311 7.9707 0.00000 312 8.0279 0.00000 313 8.0302 0.00000 314 8.0591 0.00000 315 8.0689 0.00000 316 8.1214 0.00000 317 8.1651 0.00000 318 8.2135 0.00000 319 8.2242 0.00000 320 8.2279 0.00000 321 8.3064 0.00000 322 8.3387 0.00000 323 8.4128 0.00000 324 8.4380 0.00000 325 8.4718 0.00000 326 8.4954 0.00000 327 8.5383 0.00000 328 8.5838 0.00000 329 8.5917 0.00000 330 8.6469 0.00000 331 8.6875 0.00000 332 8.6982 0.00000 333 8.7202 0.00000 334 8.7853 0.00000 335 8.7992 0.00000 336 8.8157 0.00000 337 8.8173 0.00000 338 8.8271 0.00000 339 8.8431 0.00000 340 8.9178 0.00000 341 8.9357 0.00000 342 8.9371 0.00000 343 8.9480 0.00000 344 8.9522 0.00000 345 8.9925 0.00000 346 9.0647 0.00000 347 9.0883 0.00000 348 9.0903 0.00000 349 9.0949 0.00000 350 9.1637 0.00000 351 9.1719 0.00000 352 9.2462 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0504 2.00000 2 -28.0504 2.00000 3 -27.7700 2.00000 4 -27.7700 2.00000 5 -27.5944 2.00000 6 -27.5944 2.00000 7 -27.5876 2.00000 8 -27.5876 2.00000 9 -23.4196 2.00000 10 -23.4117 2.00000 11 -23.3535 2.00000 12 -23.3488 2.00000 13 -23.1784 2.00000 14 -23.1698 2.00000 15 -23.1183 2.00000 16 -23.1132 2.00000 17 -20.2950 2.00000 18 -20.2917 2.00000 19 -19.9931 2.00000 20 -19.9812 2.00000 21 -19.8189 2.00000 22 -19.8002 2.00000 23 -19.7870 2.00000 24 -19.7556 2.00000 25 -19.7279 2.00000 26 -19.7156 2.00000 27 -19.7036 2.00000 28 -19.6752 2.00000 29 -19.5881 2.00000 30 -19.5852 2.00000 31 -19.5566 2.00000 32 -19.5462 2.00000 33 -19.5364 2.00000 34 -19.5345 2.00000 35 -19.4807 2.00000 36 -19.4131 2.00000 37 -19.3234 2.00000 38 -19.2862 2.00000 39 -19.2297 2.00000 40 -19.2178 2.00000 41 -19.1755 2.00000 42 -19.1594 2.00000 43 -19.1187 2.00000 44 -19.1172 2.00000 45 -19.1158 2.00000 46 -19.1136 2.00000 47 -19.0901 2.00000 48 -19.0719 2.00000 49 -19.0646 2.00000 50 -19.0465 2.00000 51 -19.0127 2.00000 52 -19.0036 2.00000 53 -18.9841 2.00000 54 -18.9580 2.00000 55 -18.9225 2.00000 56 -18.9092 2.00000 57 -18.8942 2.00000 58 -18.8932 2.00000 59 -18.8908 2.00000 60 -18.8670 2.00000 61 -18.8370 2.00000 62 -18.8125 2.00000 63 -13.5776 2.00000 64 -13.5775 2.00000 65 -13.0782 2.00000 66 -13.0776 2.00000 67 -12.9336 2.00000 68 -12.9330 2.00000 69 -12.7978 2.00000 70 -12.7976 2.00000 71 -11.5726 2.00000 72 -11.5721 2.00000 73 -11.5475 2.00000 74 -11.5467 2.00000 75 -11.5293 2.00000 76 -11.5291 2.00000 77 -11.3116 2.00000 78 -11.3115 2.00000 79 -11.2736 2.00000 80 -11.2726 2.00000 81 -11.2623 2.00000 82 -11.2616 2.00000 83 -11.1853 2.00000 84 -11.1851 2.00000 85 -11.1425 2.00000 86 -11.1424 2.00000 87 -11.1100 2.00000 88 -11.1098 2.00000 89 -11.0932 2.00000 90 -11.0928 2.00000 91 -11.0897 2.00000 92 -11.0896 2.00000 93 -11.0742 2.00000 94 -11.0740 2.00000 95 -9.3879 2.00000 96 -9.2698 2.00000 97 -9.1825 2.00000 98 -9.1533 2.00000 99 -9.0180 2.00000 100 -9.0018 2.00000 101 -8.9743 2.00000 102 -8.8166 2.00000 103 -8.1194 2.00000 104 -8.1043 2.00000 105 -7.8861 2.00000 106 -7.8809 2.00000 107 -7.8199 2.00000 108 -7.7658 2.00000 109 -7.6936 2.00000 110 -7.6771 2.00000 111 -7.6216 2.00000 112 -7.5865 2.00000 113 -7.5579 2.00000 114 -7.5100 2.00000 115 -7.4876 2.00000 116 -7.4871 2.00000 117 -7.4744 2.00000 118 -7.4410 2.00000 119 -7.3793 2.00000 120 -7.3337 2.00000 121 -7.3027 2.00000 122 -7.2465 2.00000 123 -7.1780 2.00000 124 -7.1677 2.00000 125 -7.0537 2.00000 126 -6.9279 2.00000 127 -6.9227 2.00000 128 -6.9042 2.00000 129 -6.7375 2.00000 130 -6.7282 2.00000 131 -6.6875 2.00000 132 -6.6415 2.00000 133 -6.5440 2.00000 134 -6.5422 2.00000 135 -6.5351 2.00000 136 -6.5092 2.00000 137 -6.3925 2.00000 138 -6.3532 2.00000 139 -6.3362 2.00000 140 -6.3132 2.00000 141 -6.3070 2.00000 142 -6.1985 2.00000 143 -6.1781 2.00000 144 -6.1748 2.00000 145 -6.0002 2.00000 146 -5.9799 2.00000 147 -5.8042 2.00000 148 -5.7831 2.00000 149 -5.4571 2.00000 150 -5.4551 2.00000 151 -5.3301 2.00000 152 -5.2756 2.00000 153 -5.2538 2.00000 154 -5.2459 2.00000 155 -4.9186 2.00000 156 -4.9168 2.00000 157 -4.7903 2.00000 158 -4.7225 2.00000 159 -4.6646 2.00000 160 -4.5984 2.00000 161 -4.5567 2.00000 162 -4.4536 2.00000 163 -4.4246 2.00000 164 -4.4174 2.00000 165 -4.2011 2.00000 166 -4.1482 2.00000 167 -4.1214 2.00000 168 -4.0995 2.00000 169 -3.8223 2.00000 170 -3.7852 2.00000 171 -3.6992 2.00000 172 -3.6185 2.00000 173 -3.5722 2.00000 174 -3.5306 2.00000 175 -3.5020 2.00000 176 -3.4847 2.00000 177 -3.4546 2.00000 178 -3.4347 2.00000 179 -3.4195 2.00000 180 -3.3995 2.00000 181 -3.3206 2.00000 182 -3.2382 2.00000 183 -3.2352 2.00000 184 -3.2097 2.00000 185 -3.2022 2.00000 186 -3.1939 2.00000 187 -3.1428 2.00000 188 -3.1423 2.00000 189 -3.1260 2.00000 190 -3.0827 2.00000 191 -3.0684 2.00000 192 -3.0583 2.00000 193 -3.0368 2.00000 194 -2.9395 2.00000 195 -2.9364 2.00000 196 -2.9274 2.00000 197 -2.8924 2.00000 198 -2.8465 2.00000 199 -2.8326 2.00000 200 -2.8208 2.00000 201 -2.7498 2.00000 202 -2.7403 2.00000 203 -2.6749 2.00000 204 -2.6711 2.00000 205 -2.6293 2.00000 206 -2.6282 2.00000 207 -2.5915 2.00000 208 -2.5776 2.00000 209 -2.4464 2.00000 210 -2.4173 2.00000 211 -2.3389 2.00000 212 -2.3351 2.00000 213 -2.3156 2.00000 214 -2.2731 2.00000 215 -2.2455 2.00000 216 -2.2274 2.00000 217 -2.1342 2.00000 218 -2.0950 2.00000 219 -2.0751 2.00000 220 -2.0044 2.00000 221 -1.9122 2.00000 222 -1.8945 2.00000 223 -1.8186 2.00000 224 -1.8118 2.00000 225 -1.7899 2.00000 226 -1.7771 2.00000 227 -1.7244 2.00000 228 -1.6992 2.00000 229 -1.6874 2.00000 230 -1.6745 2.00000 231 -1.6622 2.00000 232 -1.6439 2.00000 233 -1.6371 2.00000 234 -1.6062 2.00000 235 -1.5556 2.00000 236 -1.5510 2.00000 237 -1.4393 2.00000 238 -1.4181 2.00000 239 -1.3996 2.00000 240 -1.3507 2.00000 241 -1.3352 2.00000 242 -1.3230 2.00000 243 -1.2657 2.00000 244 -1.2496 2.00000 245 -1.2178 2.00000 246 -1.1533 2.00000 247 -1.1191 2.00000 248 -1.1056 2.00000 249 -1.0865 2.00000 250 -1.0812 2.00000 251 -1.0699 2.00000 252 -1.0495 2.00000 253 -1.0151 2.00000 254 -1.0044 2.00000 255 -1.0036 2.00000 256 -0.9759 2.00000 257 -0.9541 2.00000 258 -0.9379 2.00000 259 -0.9350 2.00000 260 -0.9218 2.00000 261 -0.9008 2.00000 262 -0.8901 2.00000 263 -0.8769 2.00000 264 -0.8633 2.00000 265 -0.8578 2.00000 266 -0.8258 2.00000 267 -0.8144 2.00000 268 -0.8057 2.00000 269 -0.8020 2.00000 270 -0.7883 2.00000 271 -0.7816 2.00000 272 -0.7773 2.00000 273 -0.7210 2.00000 274 -0.7033 2.00000 275 -0.6526 2.00000 276 -0.6201 2.00000 277 -0.6116 2.00000 278 -0.5529 2.00000 279 -0.4438 2.00000 280 -0.4359 2.00000 281 5.2533 0.00000 282 5.5548 0.00000 283 5.6640 0.00000 284 5.7449 0.00000 285 6.2681 0.00000 286 6.4315 0.00000 287 6.5636 0.00000 288 6.5738 0.00000 289 6.8194 0.00000 290 6.8503 0.00000 291 7.0296 0.00000 292 7.1162 0.00000 293 7.1315 0.00000 294 7.1822 0.00000 295 7.2247 0.00000 296 7.3036 0.00000 297 7.3203 0.00000 298 7.4111 0.00000 299 7.4968 0.00000 300 7.5385 0.00000 301 7.5407 0.00000 302 7.6066 0.00000 303 7.6370 0.00000 304 7.7489 0.00000 305 7.7497 0.00000 306 7.8051 0.00000 307 7.8784 0.00000 308 7.8930 0.00000 309 7.9059 0.00000 310 7.9383 0.00000 311 7.9435 0.00000 312 7.9668 0.00000 313 8.0100 0.00000 314 8.0733 0.00000 315 8.0843 0.00000 316 8.1225 0.00000 317 8.1275 0.00000 318 8.1747 0.00000 319 8.1853 0.00000 320 8.2455 0.00000 321 8.3137 0.00000 322 8.3587 0.00000 323 8.3883 0.00000 324 8.4333 0.00000 325 8.4539 0.00000 326 8.4588 0.00000 327 8.5185 0.00000 328 8.5226 0.00000 329 8.5771 0.00000 330 8.5827 0.00000 331 8.6438 0.00000 332 8.6623 0.00000 333 8.6862 0.00000 334 8.7335 0.00000 335 8.7514 0.00000 336 8.7928 0.00000 337 8.8131 0.00000 338 8.8305 0.00000 339 8.8666 0.00000 340 8.8685 0.00000 341 8.9162 0.00000 342 8.9430 0.00000 343 9.0261 0.00000 344 9.0307 0.00000 345 9.0578 0.00000 346 9.0661 0.00000 347 9.0765 0.00000 348 9.1110 0.00000 349 9.1461 0.00000 350 9.2165 0.00000 351 9.2200 0.00000 352 9.2377 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0504 2.00000 2 -28.0504 2.00000 3 -27.7701 2.00000 4 -27.7700 2.00000 5 -27.5944 2.00000 6 -27.5944 2.00000 7 -27.5877 2.00000 8 -27.5876 2.00000 9 -23.4188 2.00000 10 -23.4126 2.00000 11 -23.3545 2.00000 12 -23.3480 2.00000 13 -23.1790 2.00000 14 -23.1691 2.00000 15 -23.1177 2.00000 16 -23.1138 2.00000 17 -20.2951 2.00000 18 -20.2917 2.00000 19 -19.9928 2.00000 20 -19.9811 2.00000 21 -19.8226 2.00000 22 -19.7991 2.00000 23 -19.7784 2.00000 24 -19.7585 2.00000 25 -19.7381 2.00000 26 -19.7086 2.00000 27 -19.7020 2.00000 28 -19.6775 2.00000 29 -19.5877 2.00000 30 -19.5861 2.00000 31 -19.5597 2.00000 32 -19.5422 2.00000 33 -19.5360 2.00000 34 -19.5337 2.00000 35 -19.4806 2.00000 36 -19.4150 2.00000 37 -19.3246 2.00000 38 -19.2814 2.00000 39 -19.2286 2.00000 40 -19.2231 2.00000 41 -19.1837 2.00000 42 -19.1511 2.00000 43 -19.1201 2.00000 44 -19.1160 2.00000 45 -19.1142 2.00000 46 -19.1121 2.00000 47 -19.0969 2.00000 48 -19.0728 2.00000 49 -19.0565 2.00000 50 -19.0374 2.00000 51 -19.0262 2.00000 52 -19.0016 2.00000 53 -18.9846 2.00000 54 -18.9576 2.00000 55 -18.9234 2.00000 56 -18.9100 2.00000 57 -18.8935 2.00000 58 -18.8929 2.00000 59 -18.8884 2.00000 60 -18.8686 2.00000 61 -18.8374 2.00000 62 -18.8122 2.00000 63 -13.5779 2.00000 64 -13.5773 2.00000 65 -13.0780 2.00000 66 -13.0777 2.00000 67 -12.9340 2.00000 68 -12.9324 2.00000 69 -12.7995 2.00000 70 -12.7958 2.00000 71 -11.5726 2.00000 72 -11.5723 2.00000 73 -11.5485 2.00000 74 -11.5456 2.00000 75 -11.5293 2.00000 76 -11.5291 2.00000 77 -11.3120 2.00000 78 -11.3110 2.00000 79 -11.2739 2.00000 80 -11.2717 2.00000 81 -11.2624 2.00000 82 -11.2623 2.00000 83 -11.1896 2.00000 84 -11.1802 2.00000 85 -11.1451 2.00000 86 -11.1411 2.00000 87 -11.1116 2.00000 88 -11.1081 2.00000 89 -11.0933 2.00000 90 -11.0922 2.00000 91 -11.0920 2.00000 92 -11.0878 2.00000 93 -11.0749 2.00000 94 -11.0733 2.00000 95 -9.3901 2.00000 96 -9.2604 2.00000 97 -9.1754 2.00000 98 -9.1461 2.00000 99 -9.0487 2.00000 100 -9.0119 2.00000 101 -8.9591 2.00000 102 -8.8116 2.00000 103 -8.1207 2.00000 104 -8.1058 2.00000 105 -7.8866 2.00000 106 -7.8773 2.00000 107 -7.8246 2.00000 108 -7.7499 2.00000 109 -7.6991 2.00000 110 -7.6660 2.00000 111 -7.6247 2.00000 112 -7.6220 2.00000 113 -7.5247 2.00000 114 -7.5194 2.00000 115 -7.5034 2.00000 116 -7.4874 2.00000 117 -7.4777 2.00000 118 -7.4306 2.00000 119 -7.3681 2.00000 120 -7.3242 2.00000 121 -7.3046 2.00000 122 -7.2228 2.00000 123 -7.2093 2.00000 124 -7.1965 2.00000 125 -7.0453 2.00000 126 -6.9265 2.00000 127 -6.8905 2.00000 128 -6.8827 2.00000 129 -6.7548 2.00000 130 -6.7400 2.00000 131 -6.7266 2.00000 132 -6.5936 2.00000 133 -6.5893 2.00000 134 -6.5696 2.00000 135 -6.5115 2.00000 136 -6.4934 2.00000 137 -6.3928 2.00000 138 -6.3385 2.00000 139 -6.3261 2.00000 140 -6.3119 2.00000 141 -6.3046 2.00000 142 -6.2172 2.00000 143 -6.1992 2.00000 144 -6.1487 2.00000 145 -6.0170 2.00000 146 -5.9595 2.00000 147 -5.7981 2.00000 148 -5.7944 2.00000 149 -5.4525 2.00000 150 -5.4313 2.00000 151 -5.3311 2.00000 152 -5.3196 2.00000 153 -5.2590 2.00000 154 -5.2142 2.00000 155 -4.9489 2.00000 156 -4.8999 2.00000 157 -4.7864 2.00000 158 -4.7417 2.00000 159 -4.6622 2.00000 160 -4.5702 2.00000 161 -4.5385 2.00000 162 -4.4710 2.00000 163 -4.4527 2.00000 164 -4.4133 2.00000 165 -4.1893 2.00000 166 -4.1597 2.00000 167 -4.1178 2.00000 168 -4.1073 2.00000 169 -3.8167 2.00000 170 -3.7835 2.00000 171 -3.7037 2.00000 172 -3.6353 2.00000 173 -3.5568 2.00000 174 -3.5151 2.00000 175 -3.4934 2.00000 176 -3.4790 2.00000 177 -3.4587 2.00000 178 -3.4364 2.00000 179 -3.4360 2.00000 180 -3.3997 2.00000 181 -3.2784 2.00000 182 -3.2715 2.00000 183 -3.2639 2.00000 184 -3.2111 2.00000 185 -3.2090 2.00000 186 -3.1496 2.00000 187 -3.1342 2.00000 188 -3.1102 2.00000 189 -3.0999 2.00000 190 -3.0955 2.00000 191 -3.0758 2.00000 192 -3.0657 2.00000 193 -3.0456 2.00000 194 -2.9922 2.00000 195 -2.9695 2.00000 196 -2.9149 2.00000 197 -2.8789 2.00000 198 -2.8479 2.00000 199 -2.8191 2.00000 200 -2.8146 2.00000 201 -2.7382 2.00000 202 -2.7016 2.00000 203 -2.6939 2.00000 204 -2.6692 2.00000 205 -2.6494 2.00000 206 -2.6080 2.00000 207 -2.5708 2.00000 208 -2.5686 2.00000 209 -2.4994 2.00000 210 -2.4242 2.00000 211 -2.3564 2.00000 212 -2.3198 2.00000 213 -2.3067 2.00000 214 -2.2535 2.00000 215 -2.2504 2.00000 216 -2.2268 2.00000 217 -2.1410 2.00000 218 -2.0918 2.00000 219 -2.0823 2.00000 220 -2.0084 2.00000 221 -1.9183 2.00000 222 -1.9013 2.00000 223 -1.8387 2.00000 224 -1.8101 2.00000 225 -1.8008 2.00000 226 -1.7679 2.00000 227 -1.7107 2.00000 228 -1.7058 2.00000 229 -1.7045 2.00000 230 -1.6675 2.00000 231 -1.6662 2.00000 232 -1.6377 2.00000 233 -1.6107 2.00000 234 -1.6075 2.00000 235 -1.5585 2.00000 236 -1.5295 2.00000 237 -1.4338 2.00000 238 -1.4333 2.00000 239 -1.3940 2.00000 240 -1.3499 2.00000 241 -1.3404 2.00000 242 -1.3184 2.00000 243 -1.3087 2.00000 244 -1.2826 2.00000 245 -1.1939 2.00000 246 -1.1497 2.00000 247 -1.1252 2.00000 248 -1.1068 2.00000 249 -1.0929 2.00000 250 -1.0692 2.00000 251 -1.0488 2.00000 252 -1.0355 2.00000 253 -1.0122 2.00000 254 -0.9814 2.00000 255 -0.9783 2.00000 256 -0.9738 2.00000 257 -0.9553 2.00000 258 -0.9281 2.00000 259 -0.9253 2.00000 260 -0.9243 2.00000 261 -0.9164 2.00000 262 -0.9147 2.00000 263 -0.9114 2.00000 264 -0.8542 2.00000 265 -0.8426 2.00000 266 -0.8361 2.00000 267 -0.8308 2.00000 268 -0.8095 2.00000 269 -0.7917 2.00000 270 -0.7841 2.00000 271 -0.7812 2.00000 272 -0.7686 2.00000 273 -0.7296 2.00000 274 -0.7063 2.00000 275 -0.6621 2.00000 276 -0.6340 2.00000 277 -0.6063 2.00000 278 -0.5430 2.00000 279 -0.4420 2.00000 280 -0.4312 2.00000 281 5.3387 0.00000 282 5.5698 0.00000 283 5.7687 0.00000 284 5.8557 0.00000 285 5.9131 0.00000 286 6.1987 0.00000 287 6.4973 0.00000 288 6.6685 0.00000 289 6.7629 0.00000 290 6.8521 0.00000 291 7.1269 0.00000 292 7.1437 0.00000 293 7.2212 0.00000 294 7.2252 0.00000 295 7.2813 0.00000 296 7.2881 0.00000 297 7.3553 0.00000 298 7.4340 0.00000 299 7.4683 0.00000 300 7.5212 0.00000 301 7.5667 0.00000 302 7.6974 0.00000 303 7.7512 0.00000 304 7.7668 0.00000 305 7.7689 0.00000 306 7.7941 0.00000 307 7.7997 0.00000 308 7.8698 0.00000 309 7.8727 0.00000 310 7.9703 0.00000 311 8.0184 0.00000 312 8.0279 0.00000 313 8.0446 0.00000 314 8.0865 0.00000 315 8.0908 0.00000 316 8.0989 0.00000 317 8.1403 0.00000 318 8.1971 0.00000 319 8.2276 0.00000 320 8.2318 0.00000 321 8.2606 0.00000 322 8.2747 0.00000 323 8.2750 0.00000 324 8.3207 0.00000 325 8.4235 0.00000 326 8.4469 0.00000 327 8.4619 0.00000 328 8.5726 0.00000 329 8.6052 0.00000 330 8.6104 0.00000 331 8.6201 0.00000 332 8.6642 0.00000 333 8.6671 0.00000 334 8.6995 0.00000 335 8.7043 0.00000 336 8.7565 0.00000 337 8.8018 0.00000 338 8.8032 0.00000 339 8.8111 0.00000 340 8.8494 0.00000 341 8.9144 0.00000 342 8.9249 0.00000 343 9.0209 0.00000 344 9.0422 0.00000 345 9.0599 0.00000 346 9.1064 0.00000 347 9.1386 0.00000 348 9.1621 0.00000 349 9.2036 0.00000 350 9.2364 0.00000 351 9.2618 0.00000 352 9.3118 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.720 0.137 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 0.137 -2.151 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.742 -0.000 -0.000 -16.495 -0.000 -0.000 -0.001 -0.001 -0.000 -16.745 0.001 -0.000 -16.499 0.001 -0.002 -0.003 -0.000 0.001 -16.745 -0.000 0.001 -16.499 -0.000 -0.000 -16.495 -0.000 -0.000 -16.246 -0.000 -0.000 -0.001 -0.001 -0.000 -16.499 0.001 -0.000 -16.249 0.001 -0.002 -0.003 -0.000 0.001 -16.499 -0.000 0.001 -16.249 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.014 -0.041 0.000 0.014 0.042 0.000 0.000 0.001 -0.001 0.001 -0.006 0.218 0.000 0.068 0.067 0.000 -0.059 -0.043 0.000 0.000 0.001 -0.001 -0.002 0.000 0.000 3.423 0.000 0.000 -1.385 0.000 0.000 0.041 0.005 0.000 0.000 0.000 -0.014 0.068 0.000 3.226 -0.005 0.000 -1.230 0.013 0.000 0.000 0.033 -0.011 -0.006 -0.041 0.067 0.000 -0.005 3.214 0.000 0.013 -1.212 0.000 0.000 -0.027 -0.015 0.003 0.000 0.000 -1.385 0.000 0.000 1.358 0.000 0.000 -0.032 -0.004 0.000 0.000 0.000 0.014 -0.059 0.000 -1.230 0.013 0.000 1.244 -0.021 0.000 0.000 -0.027 0.013 0.006 0.042 -0.043 0.000 0.013 -1.212 0.000 -0.021 1.220 0.000 0.000 0.022 0.014 0.000 0.000 0.000 0.041 0.000 0.000 -0.032 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.004 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.033 -0.027 0.000 -0.027 0.022 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.001 0.000 -0.011 -0.015 0.000 0.013 0.014 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.006 0.003 0.000 0.006 0.000 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2973957 Edisp (eV): -12.43315 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1151.57054 1151.57054 1151.57054 Ewald -5240.73903 -8055.50012 -7661.05977 -0.00000 0.00000 403.39601 Hartree 5876.49514 3981.73910 4233.55734 0.00003 -0.00000 353.97334 E(xc) -2508.89164 -2514.06562 -2512.33065 0.00016 0.00002 0.77625 Local -8887.50685 -4377.41787 -4926.87841 0.00166 0.00001 -772.99162 n-local -687.06034 -695.99063 -694.60347 -0.01325 -0.00073 -2.22149 augment 155.96147 168.29259 161.05089 -0.00102 0.00013 2.05986 Kinetic 10151.45017 10355.20414 10262.27927 0.06350 0.00443 14.98992 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.31108 -13.96381 -13.80699 -0.00000 0.00000 0.46279 ------------------------------------------------------------------------------------- Total -2.03162 -0.13168 -0.22125 0.00000 0.00000 0.44506 in kB -2.17079 -0.14070 -0.23641 0.00000 0.00000 0.47555 external pressure = -0.85 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1499.46 direct lattice vectors reciprocal lattice vectors 19.618870687 0.000000000 -0.147878888 0.051006955 -0.061865636 0.004725914 9.809435343 8.082031226 -0.073939444 0.000000000 0.123731272 0.000000000 -0.876798693 0.000000000 9.463318973 0.000797062 0.000000000 0.105745021 length of vectors 19.619428004 12.710220987 9.503850900 0.080320612 0.123731272 0.105748025 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.135E+03 -.177E-05 0.627E+02 0.134E+03 -.161E-10 -.631E+02 0.997E+00 -.136E-19 0.390E+00 0.973E-03 0.569E-06 0.584E-03 0.135E+03 0.177E-05 -.627E+02 -.134E+03 0.164E-10 0.631E+02 -.997E+00 0.136E-19 -.390E+00 -.973E-03 -.569E-06 -.584E-03 -.141E+03 0.205E-05 0.807E+02 0.140E+03 0.114E-10 -.805E+02 0.725E+00 0.000E+00 -.181E+00 -.143E-01 -.800E-06 -.348E-02 0.141E+03 -.205E-05 -.807E+02 -.140E+03 0.237E-12 0.805E+02 -.725E+00 0.000E+00 0.181E+00 0.143E-01 0.800E-06 0.348E-02 -.252E+02 -.757E+02 -.699E+02 0.247E+02 0.750E+02 0.703E+02 0.470E+00 0.632E+00 -.268E+00 -.841E-03 -.495E-02 -.201E-02 0.252E+02 -.757E+02 0.699E+02 -.247E+02 0.750E+02 -.703E+02 -.470E+00 0.632E+00 0.268E+00 0.841E-03 -.495E-02 0.201E-02 0.252E+02 0.757E+02 0.699E+02 -.247E+02 -.750E+02 -.703E+02 -.470E+00 -.632E+00 0.268E+00 0.841E-03 0.495E-02 0.201E-02 -.252E+02 0.757E+02 -.699E+02 0.247E+02 -.750E+02 0.703E+02 0.470E+00 -.632E+00 -.268E+00 -.841E-03 0.495E-02 -.201E-02 -.486E-12 0.673E-13 -.245E-11 0.114E-12 -.217E-14 -.502E-12 -.931E-24 0.000E+00 0.000E+00 -.387E-12 -.903E-12 -.266E-12 -.109E-13 0.104E-12 0.366E-14 0.278E-12 0.106E-13 0.497E-13 0.420E-25 0.000E+00 0.000E+00 0.862E-12 0.357E-12 -.398E-12 -.183E-13 -.466E-13 0.879E-15 0.516E-14 0.306E-12 0.636E-14 0.000E+00 0.000E+00 0.000E+00 -.377E-12 -.911E-13 -.654E-12 -.484E-12 -.418E-12 0.200E-11 0.316E-13 -.286E-12 0.169E-13 -.145E-23 0.000E+00 0.000E+00 0.340E-12 0.398E-12 0.472E-12 0.220E+01 0.168E+01 0.190E+01 -.224E+01 -.141E+01 -.213E+01 0.631E-01 -.181E+00 0.209E+00 0.461E-05 -.211E-02 0.184E-03 -.220E+01 0.168E+01 -.190E+01 0.224E+01 -.141E+01 0.213E+01 -.631E-01 -.181E+00 -.209E+00 -.488E-05 -.211E-02 -.184E-03 -.220E+01 -.168E+01 -.190E+01 0.224E+01 0.141E+01 0.213E+01 -.631E-01 0.181E+00 -.209E+00 -.461E-05 0.211E-02 -.184E-03 0.220E+01 -.168E+01 0.190E+01 -.224E+01 0.141E+01 -.213E+01 0.631E-01 0.181E+00 0.209E+00 0.488E-05 0.211E-02 0.184E-03 -.525E+02 0.139E+01 -.511E+01 0.513E+02 -.339E+01 0.487E+01 0.130E+01 0.200E+01 0.245E+00 -.246E-02 -.404E-02 -.155E-02 0.525E+02 0.139E+01 0.511E+01 -.513E+02 -.339E+01 -.487E+01 -.130E+01 0.200E+01 -.245E+00 0.246E-02 -.404E-02 0.155E-02 0.525E+02 -.139E+01 0.511E+01 -.513E+02 0.339E+01 -.487E+01 -.130E+01 -.200E+01 -.245E+00 0.246E-02 0.404E-02 0.155E-02 -.525E+02 -.139E+01 -.511E+01 0.513E+02 0.339E+01 0.487E+01 0.130E+01 -.200E+01 0.245E+00 -.246E-02 0.404E-02 -.155E-02 0.491E+02 -.566E+01 0.180E+01 -.515E+02 0.714E+01 -.122E+01 0.243E+01 -.149E+01 -.640E+00 0.602E-02 -.488E-02 0.144E-02 -.491E+02 -.566E+01 -.180E+01 0.515E+02 0.714E+01 0.122E+01 -.243E+01 -.149E+01 0.640E+00 -.602E-02 -.488E-02 -.144E-02 -.491E+02 0.566E+01 -.180E+01 0.515E+02 -.714E+01 0.122E+01 -.243E+01 0.149E+01 0.640E+00 -.602E-02 0.488E-02 -.144E-02 0.491E+02 0.566E+01 0.180E+01 -.515E+02 -.714E+01 -.122E+01 0.243E+01 0.149E+01 -.640E+00 0.602E-02 0.488E-02 0.144E-02 -.383E+01 0.236E-05 -.525E+02 0.353E+01 0.112E-10 0.527E+02 0.294E+00 0.000E+00 -.231E+00 -.738E-02 -.490E-06 -.458E-03 0.383E+01 -.236E-05 0.525E+02 -.353E+01 -.101E-10 -.527E+02 -.294E+00 0.000E+00 0.231E+00 0.738E-02 0.490E-06 0.458E-03 0.996E+01 -.222E-05 0.518E+02 -.997E+01 0.144E-10 -.522E+02 -.152E-01 0.000E+00 0.416E+00 -.659E-02 -.329E-06 0.107E-02 -.996E+01 0.222E-05 -.518E+02 0.997E+01 -.140E-10 0.522E+02 0.152E-01 0.000E+00 -.416E+00 0.659E-02 0.329E-06 -.107E-02 0.226E+02 -.806E+02 0.307E+02 -.228E+02 0.808E+02 -.312E+02 0.170E+00 -.148E+00 0.418E+00 0.881E-03 -.231E-02 0.220E-02 -.226E+02 -.806E+02 -.307E+02 0.228E+02 0.808E+02 0.312E+02 -.170E+00 -.148E+00 -.418E+00 -.881E-03 -.231E-02 -.220E-02 -.226E+02 0.806E+02 -.307E+02 0.228E+02 -.808E+02 0.312E+02 -.170E+00 0.148E+00 -.418E+00 -.881E-03 0.231E-02 -.220E-02 0.226E+02 0.806E+02 0.307E+02 -.228E+02 -.808E+02 -.312E+02 0.170E+00 0.148E+00 0.418E+00 0.881E-03 0.231E-02 0.220E-02 0.250E+02 -.208E+03 0.110E+03 -.360E+02 0.242E+03 -.132E+03 0.111E+02 -.344E+02 0.219E+02 -.433E-02 -.540E-02 0.165E-02 -.250E+02 -.208E+03 -.110E+03 0.360E+02 0.242E+03 0.132E+03 -.111E+02 -.344E+02 -.219E+02 0.433E-02 -.540E-02 -.165E-02 -.250E+02 0.208E+03 -.110E+03 0.360E+02 -.242E+03 0.132E+03 -.111E+02 0.344E+02 -.219E+02 0.433E-02 0.540E-02 -.165E-02 0.250E+02 0.208E+03 0.110E+03 -.360E+02 -.242E+03 -.132E+03 0.111E+02 0.344E+02 0.219E+02 -.433E-02 0.540E-02 0.165E-02 0.138E+02 0.218E+03 0.113E+03 -.223E+02 -.254E+03 -.137E+03 0.858E+01 0.362E+02 0.237E+02 -.363E-02 -.647E-02 -.406E-04 -.138E+02 0.218E+03 -.113E+03 0.223E+02 -.254E+03 0.137E+03 -.858E+01 0.362E+02 -.237E+02 0.363E-02 -.647E-02 0.408E-04 -.138E+02 -.218E+03 -.113E+03 0.223E+02 0.254E+03 0.137E+03 -.858E+01 -.362E+02 -.237E+02 0.363E-02 0.647E-02 0.406E-04 0.138E+02 -.218E+03 0.113E+03 -.223E+02 0.254E+03 -.137E+03 0.858E+01 -.362E+02 0.237E+02 -.363E-02 0.647E-02 -.408E-04 0.352E+02 0.247E+02 -.230E+03 -.483E+02 -.280E+02 0.270E+03 0.132E+02 0.332E+01 -.405E+02 -.229E-02 -.610E-02 -.165E-02 -.352E+02 0.247E+02 0.230E+03 0.483E+02 -.280E+02 -.270E+03 -.132E+02 0.332E+01 0.405E+02 0.229E-02 -.611E-02 0.165E-02 -.352E+02 -.247E+02 0.230E+03 0.483E+02 0.280E+02 -.270E+03 -.132E+02 -.332E+01 0.405E+02 0.229E-02 0.610E-02 0.165E-02 0.352E+02 -.247E+02 -.230E+03 -.483E+02 0.280E+02 0.270E+03 0.132E+02 -.332E+01 -.405E+02 -.229E-02 0.611E-02 -.165E-02 -.992E+01 -.204E+03 0.965E+02 0.131E+01 0.239E+03 -.113E+03 0.868E+01 -.347E+02 0.163E+02 -.466E-03 -.373E-02 -.186E-02 0.992E+01 -.204E+03 -.965E+02 -.131E+01 0.239E+03 0.113E+03 -.868E+01 -.347E+02 -.163E+02 0.466E-03 -.373E-02 0.186E-02 0.992E+01 0.204E+03 -.965E+02 -.131E+01 -.239E+03 0.113E+03 -.868E+01 0.347E+02 -.163E+02 0.466E-03 0.373E-02 0.186E-02 -.992E+01 0.204E+03 0.965E+02 0.131E+01 -.239E+03 -.113E+03 0.868E+01 0.347E+02 0.163E+02 -.466E-03 0.373E-02 -.186E-02 0.148E+02 0.194E+03 0.952E+02 -.240E+02 -.227E+03 -.110E+03 0.917E+01 0.330E+02 0.148E+02 -.370E-02 -.359E-02 -.157E-02 -.148E+02 0.194E+03 -.952E+02 0.240E+02 -.227E+03 0.110E+03 -.917E+01 0.330E+02 -.148E+02 0.370E-02 -.359E-02 0.157E-02 -.148E+02 -.194E+03 -.952E+02 0.240E+02 0.227E+03 0.110E+03 -.917E+01 -.330E+02 -.148E+02 0.370E-02 0.359E-02 0.157E-02 0.148E+02 -.194E+03 0.952E+02 -.240E+02 0.227E+03 -.110E+03 0.917E+01 -.330E+02 0.148E+02 -.370E-02 0.359E-02 -.157E-02 0.256E+02 -.299E+02 -.203E+03 -.372E+02 0.345E+02 0.241E+03 0.116E+02 -.465E+01 -.377E+02 -.504E-02 -.412E-02 0.350E-03 -.256E+02 -.299E+02 0.203E+03 0.372E+02 0.345E+02 -.241E+03 -.116E+02 -.465E+01 0.377E+02 0.504E-02 -.412E-02 -.350E-03 -.256E+02 0.299E+02 0.203E+03 0.372E+02 -.345E+02 -.241E+03 -.116E+02 0.465E+01 0.377E+02 0.504E-02 0.412E-02 -.350E-03 0.256E+02 0.299E+02 -.203E+03 -.372E+02 -.345E+02 0.241E+03 0.116E+02 0.465E+01 -.377E+02 -.504E-02 0.412E-02 0.350E-03 -.244E+03 -.512E+02 -.645E+01 0.284E+03 0.580E+02 0.104E+02 -.401E+02 -.684E+01 -.392E+01 -.273E-02 -.211E-02 -.122E-02 0.244E+03 -.512E+02 0.645E+01 -.284E+03 0.580E+02 -.104E+02 0.401E+02 -.684E+01 0.392E+01 0.273E-02 -.211E-02 0.122E-02 0.244E+03 0.512E+02 0.645E+01 -.284E+03 -.580E+02 -.104E+02 0.401E+02 0.684E+01 0.392E+01 0.273E-02 0.211E-02 0.122E-02 -.244E+03 0.512E+02 -.645E+01 0.284E+03 -.580E+02 0.104E+02 -.401E+02 0.684E+01 -.392E+01 -.273E-02 0.211E-02 -.122E-02 -.272E+03 0.150E+02 0.111E+02 0.319E+03 -.166E+02 -.112E+02 -.470E+02 0.158E+01 0.102E+00 -.624E-02 -.243E-02 -.159E-02 0.272E+03 0.150E+02 -.111E+02 -.319E+03 -.166E+02 0.112E+02 0.470E+02 0.158E+01 -.102E+00 0.624E-02 -.243E-02 0.159E-02 0.272E+03 -.150E+02 -.111E+02 -.319E+03 0.166E+02 0.112E+02 0.470E+02 -.158E+01 -.102E+00 0.624E-02 0.243E-02 0.159E-02 -.272E+03 -.150E+02 0.111E+02 0.319E+03 0.166E+02 -.112E+02 -.470E+02 -.158E+01 0.102E+00 -.624E-02 0.243E-02 -.159E-02 0.982E+01 0.156E-04 -.101E+03 -.347E+02 0.135E-10 0.740E+02 0.249E+02 0.000E+00 0.274E+02 0.253E-03 -.575E-06 -.626E-02 -.982E+01 -.156E-04 0.101E+03 0.347E+02 -.135E-10 -.740E+02 -.249E+02 0.000E+00 -.274E+02 -.253E-03 0.575E-06 0.626E-02 0.786E+01 -.868E-05 -.107E+03 -.138E+02 0.348E-11 0.738E+02 0.601E+01 0.000E+00 0.333E+02 0.467E-02 -.122E-06 -.836E-02 -.786E+01 0.868E-05 0.107E+03 0.138E+02 -.350E-11 -.738E+02 -.601E+01 0.000E+00 -.333E+02 -.467E-02 0.122E-06 0.836E-02 0.210E+02 0.579E+02 -.630E+01 -.251E+02 -.235E+02 -.943E+00 0.411E+01 -.343E+02 0.719E+01 -.336E-02 -.226E-02 -.224E-03 -.210E+02 0.579E+02 0.630E+01 0.251E+02 -.235E+02 0.943E+00 -.411E+01 -.343E+02 -.719E+01 0.336E-02 -.226E-02 0.224E-03 -.210E+02 -.579E+02 0.630E+01 0.251E+02 0.235E+02 0.943E+00 -.411E+01 0.343E+02 -.719E+01 0.336E-02 0.226E-02 0.224E-03 0.210E+02 -.579E+02 -.630E+01 -.251E+02 0.235E+02 -.943E+00 0.411E+01 0.343E+02 0.719E+01 -.336E-02 0.226E-02 -.224E-03 0.860E+01 -.989E+02 0.158E+03 -.383E+02 0.866E+02 -.182E+03 0.297E+02 0.123E+02 0.247E+02 0.208E-02 -.785E-02 0.403E-02 -.860E+01 -.989E+02 -.158E+03 0.383E+02 0.866E+02 0.182E+03 -.297E+02 0.123E+02 -.247E+02 -.208E-02 -.785E-02 -.403E-02 -.860E+01 0.989E+02 -.158E+03 0.383E+02 -.866E+02 0.182E+03 -.297E+02 -.123E+02 -.247E+02 -.208E-02 0.785E-02 -.403E-02 0.860E+01 0.989E+02 0.158E+03 -.383E+02 -.866E+02 -.182E+03 0.297E+02 -.123E+02 0.247E+02 0.208E-02 0.785E-02 0.403E-02 -.134E+02 0.639E+02 0.119E+03 -.596E+01 -.346E+02 -.134E+03 0.194E+02 -.294E+02 0.152E+02 0.218E-02 -.236E-02 -.121E-02 0.134E+02 0.639E+02 -.119E+03 0.596E+01 -.346E+02 0.134E+03 -.194E+02 -.294E+02 -.152E+02 -.218E-02 -.236E-02 0.121E-02 0.134E+02 -.639E+02 -.119E+03 0.596E+01 0.346E+02 0.134E+03 -.194E+02 0.294E+02 -.152E+02 -.218E-02 0.236E-02 0.121E-02 -.134E+02 -.639E+02 0.119E+03 -.596E+01 0.346E+02 -.134E+03 0.194E+02 0.294E+02 0.152E+02 0.218E-02 0.236E-02 -.121E-02 -.191E+02 0.303E+02 -.346E+02 0.380E+02 -.748E+01 0.484E+02 -.187E+02 -.229E+02 -.137E+02 -.400E-02 -.111E-02 -.652E-03 0.191E+02 0.303E+02 0.346E+02 -.380E+02 -.748E+01 -.484E+02 0.187E+02 -.229E+02 0.137E+02 0.400E-02 -.111E-02 0.652E-03 0.191E+02 -.303E+02 0.346E+02 -.380E+02 0.748E+01 -.484E+02 0.187E+02 0.229E+02 0.137E+02 0.400E-02 0.111E-02 0.652E-03 -.191E+02 -.303E+02 -.346E+02 0.380E+02 0.748E+01 0.484E+02 -.187E+02 0.229E+02 -.137E+02 -.400E-02 0.111E-02 -.652E-03 0.343E+02 0.580E-05 -.579E+02 -.623E+02 -.612E-11 0.356E+02 0.279E+02 0.000E+00 0.223E+02 0.272E-02 0.369E-06 -.228E-03 -.343E+02 -.580E-05 0.579E+02 0.623E+02 0.611E-11 -.356E+02 -.279E+02 0.000E+00 -.223E+02 -.272E-02 -.369E-06 0.228E-03 -.720E+02 0.764E-05 -.117E+02 0.795E+02 0.130E-11 0.108E+02 -.760E+01 0.000E+00 0.874E+00 -.134E-02 -.819E-07 -.596E-03 0.720E+02 -.764E-05 0.117E+02 -.795E+02 -.130E-11 -.108E+02 0.760E+01 0.000E+00 -.874E+00 0.134E-02 0.819E-07 0.596E-03 0.537E+01 0.134E-05 -.958E+02 -.630E+01 0.285E-11 0.104E+03 0.879E+00 0.000E+00 -.813E+01 -.588E-03 -.658E-07 -.209E-03 -.537E+01 -.134E-05 0.958E+02 0.630E+01 -.286E-11 -.104E+03 -.879E+00 0.000E+00 0.813E+01 0.588E-03 0.658E-07 0.209E-03 -.530E+02 -.356E-05 -.350E+02 0.598E+02 -.195E-12 0.375E+02 -.671E+01 -.847E-21 -.246E+01 -.138E-03 0.177E-08 -.843E-03 0.530E+02 0.356E-05 0.350E+02 -.598E+02 0.181E-12 -.375E+02 0.671E+01 0.847E-21 0.246E+01 0.138E-03 -.177E-08 0.843E-03 0.455E+02 -.501E-06 -.920E+02 -.502E+02 0.561E-12 0.989E+02 0.467E+01 -.169E-20 -.696E+01 -.414E-03 -.498E-08 -.137E-03 -.455E+02 0.501E-06 0.920E+02 0.502E+02 -.565E-12 -.989E+02 -.467E+01 0.169E-20 0.696E+01 0.414E-03 0.498E-08 0.137E-03 -.374E+02 0.318E+02 -.459E+02 0.420E+02 -.342E+02 0.509E+02 -.455E+01 0.231E+01 -.492E+01 -.667E-03 -.569E-04 -.342E-03 0.374E+02 0.318E+02 0.459E+02 -.420E+02 -.342E+02 -.509E+02 0.455E+01 0.231E+01 0.492E+01 0.667E-03 -.568E-04 0.341E-03 0.374E+02 -.318E+02 0.459E+02 -.420E+02 0.342E+02 -.509E+02 0.455E+01 -.231E+01 0.492E+01 0.667E-03 0.569E-04 0.342E-03 -.374E+02 -.318E+02 -.459E+02 0.420E+02 0.342E+02 0.509E+02 -.455E+01 -.231E+01 -.492E+01 -.667E-03 0.568E-04 -.341E-03 0.435E+02 0.663E+02 0.216E+02 -.481E+02 -.725E+02 -.239E+02 0.456E+01 0.607E+01 0.233E+01 -.105E-02 -.395E-03 -.179E-04 -.435E+02 0.663E+02 -.216E+02 0.481E+02 -.725E+02 0.239E+02 -.456E+01 0.607E+01 -.233E+01 0.105E-02 -.395E-03 0.179E-04 -.435E+02 -.663E+02 -.216E+02 0.481E+02 0.725E+02 0.239E+02 -.456E+01 -.607E+01 -.233E+01 0.105E-02 0.395E-03 0.179E-04 0.435E+02 -.663E+02 0.216E+02 -.481E+02 0.725E+02 -.239E+02 0.456E+01 -.607E+01 0.233E+01 -.105E-02 0.395E-03 -.179E-04 -.679E+02 -.210E+02 0.350E+02 0.752E+02 0.212E+02 -.372E+02 -.736E+01 -.973E-01 0.219E+01 -.308E-03 -.104E-02 0.431E-03 0.679E+02 -.210E+02 -.350E+02 -.752E+02 0.212E+02 0.372E+02 0.736E+01 -.973E-01 -.219E+01 0.307E-03 -.104E-02 -.431E-03 0.679E+02 0.210E+02 -.350E+02 -.752E+02 -.212E+02 0.372E+02 0.736E+01 0.973E-01 -.219E+01 0.308E-03 0.104E-02 -.431E-03 -.679E+02 0.210E+02 0.350E+02 0.752E+02 -.212E+02 -.372E+02 -.736E+01 0.973E-01 0.219E+01 -.307E-03 0.104E-02 0.431E-03 -.298E+01 -.486E+02 -.265E+02 0.253E+01 0.528E+02 0.333E+02 0.580E+00 -.424E+01 -.683E+01 0.269E-03 -.117E-02 0.409E-03 0.298E+01 -.486E+02 0.265E+02 -.253E+01 0.528E+02 -.333E+02 -.580E+00 -.424E+01 0.683E+01 -.269E-03 -.117E-02 -.409E-03 0.298E+01 0.486E+02 0.265E+02 -.253E+01 -.528E+02 -.333E+02 -.580E+00 0.424E+01 0.683E+01 -.269E-03 0.117E-02 -.409E-03 -.298E+01 0.486E+02 -.265E+02 0.253E+01 -.528E+02 0.333E+02 0.580E+00 0.424E+01 -.683E+01 0.269E-03 0.117E-02 0.409E-03 -.643E+02 0.401E+02 0.418E+02 0.710E+02 -.432E+02 -.451E+02 -.674E+01 0.308E+01 0.330E+01 -.735E-03 -.210E-03 0.235E-03 0.643E+02 0.401E+02 -.418E+02 -.710E+02 -.432E+02 0.451E+02 0.674E+01 0.308E+01 -.330E+01 0.735E-03 -.210E-03 -.235E-03 0.643E+02 -.401E+02 -.418E+02 -.710E+02 0.432E+02 0.451E+02 0.674E+01 -.308E+01 -.330E+01 0.735E-03 0.210E-03 -.235E-03 -.643E+02 -.401E+02 0.418E+02 0.710E+02 0.432E+02 -.451E+02 -.674E+01 -.308E+01 0.330E+01 -.735E-03 0.210E-03 0.235E-03 0.131E+02 0.531E+02 -.265E+02 -.156E+02 -.582E+02 0.322E+02 0.256E+01 0.511E+01 -.583E+01 0.167E-03 -.302E-03 0.263E-03 -.131E+02 0.531E+02 0.265E+02 0.156E+02 -.582E+02 -.322E+02 -.256E+01 0.511E+01 0.583E+01 -.167E-03 -.302E-03 -.263E-03 -.131E+02 -.531E+02 0.265E+02 0.156E+02 0.582E+02 -.322E+02 -.256E+01 -.511E+01 0.583E+01 -.167E-03 0.302E-03 -.263E-03 0.131E+02 -.531E+02 -.265E+02 -.156E+02 0.582E+02 0.322E+02 0.256E+01 -.511E+01 -.583E+01 0.167E-03 0.302E-03 0.263E-03 -.700E+01 0.793E+02 -.296E+01 0.806E+01 -.869E+02 0.230E+01 -.112E+01 0.762E+01 0.645E+00 -.854E-03 -.359E-04 0.206E-04 0.700E+01 0.793E+02 0.296E+01 -.806E+01 -.869E+02 -.230E+01 0.112E+01 0.762E+01 -.645E+00 0.854E-03 -.358E-04 -.206E-04 0.700E+01 -.793E+02 0.296E+01 -.806E+01 0.869E+02 -.230E+01 0.112E+01 -.762E+01 -.645E+00 0.854E-03 0.359E-04 -.206E-04 -.700E+01 -.793E+02 -.296E+01 0.806E+01 0.869E+02 0.230E+01 -.112E+01 -.762E+01 0.645E+00 -.854E-03 0.358E-04 0.206E-04 0.424E+02 -.911E+01 0.191E+02 -.488E+02 0.106E+02 -.230E+02 0.651E+01 -.157E+01 0.384E+01 -.994E-03 -.396E-03 -.120E-03 -.424E+02 -.911E+01 -.191E+02 0.488E+02 0.106E+02 0.230E+02 -.651E+01 -.157E+01 -.384E+01 0.994E-03 -.396E-03 0.120E-03 -.424E+02 0.911E+01 -.191E+02 0.488E+02 -.106E+02 0.230E+02 -.651E+01 0.157E+01 -.384E+01 0.994E-03 0.396E-03 0.120E-03 0.424E+02 0.911E+01 0.191E+02 -.488E+02 -.106E+02 -.230E+02 0.651E+01 0.157E+01 0.384E+01 -.994E-03 0.396E-03 -.120E-03 -.577E+02 -.531E-06 0.153E+02 0.646E+02 -.121E-11 -.178E+02 -.697E+01 0.000E+00 0.250E+01 0.908E-03 0.927E-07 -.234E-03 0.577E+02 0.531E-06 -.153E+02 -.646E+02 0.122E-11 0.178E+02 0.697E+01 0.000E+00 -.250E+01 -.908E-03 -.927E-07 0.234E-03 0.125E+02 0.205E-06 -.804E+02 -.128E+02 -.900E-12 0.885E+02 0.321E+00 0.000E+00 -.810E+01 0.385E-03 0.859E-07 0.236E-03 -.125E+02 -.205E-06 0.804E+02 0.128E+02 0.906E-12 -.885E+02 -.321E+00 0.000E+00 0.810E+01 -.385E-03 -.859E-07 -.236E-03 ----------------------------------------------------------------------------------------------- -.455E-10 -.907E-11 0.409E-09 0.343E-12 -.289E-12 -.284E-13 0.977E-14 0.144E-13 0.888E-14 0.118E-10 0.120E-11 -.206E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26472 0.00000 3.90466 0.002449 0.000000 -0.023017 5.47735 0.00000 5.41078 -0.002449 0.000000 0.023017 2.92851 0.00000 8.73350 0.012855 0.000000 -0.039584 15.81356 0.00000 0.58194 -0.012855 0.000000 0.039584 22.70550 5.00673 7.81390 -0.027578 -0.010128 -0.009019 15.65544 5.00673 1.35366 0.027578 -0.010128 0.009019 5.84600 3.07531 1.42760 0.027578 0.010128 0.009019 12.89607 3.07531 7.88784 -0.027578 0.010128 -0.009019 9.37104 0.00000 4.65772 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.46632 4.04102 4.69469 0.000000 0.000000 0.000000 14.27575 4.04102 4.62075 0.000000 0.000000 0.000000 19.40199 4.01695 2.21501 0.030384 0.073296 -0.020890 18.95895 4.01695 6.95255 -0.030384 0.073296 0.020890 9.14952 4.06509 7.02649 -0.030384 -0.073296 0.020890 9.59255 4.06509 2.28895 0.030384 -0.073296 -0.020890 21.07101 5.34302 4.73482 0.027911 -0.007227 0.003719 17.28994 5.34302 4.43274 -0.027911 -0.007227 -0.003719 7.48050 2.73901 4.50668 -0.027911 0.007227 -0.003719 11.26157 2.73901 4.80876 0.027911 0.007227 0.003719 16.80308 2.73134 9.18368 0.087027 -0.031272 -0.056073 21.55786 2.73134 -0.01612 -0.087027 -0.031272 0.056073 11.74843 5.35069 0.05782 -0.087027 0.031272 0.056073 6.99364 5.35069 9.25762 0.087027 0.031272 -0.056073 3.89647 0.00000 2.50529 -0.017167 0.000000 0.013758 14.84560 0.00000 6.81015 0.017167 0.000000 -0.013758 2.12706 0.00000 5.63424 -0.024478 0.000000 -0.041330 16.61501 0.00000 3.68120 0.024478 0.000000 0.041330 23.07518 6.29791 1.13959 -0.051450 -0.005236 0.014211 15.28577 6.29791 8.02797 0.051450 -0.005236 -0.014211 5.47633 1.78412 8.10191 0.051450 0.005236 -0.014211 13.26574 1.78412 1.21353 -0.051450 0.005236 0.014211 20.19792 3.79856 8.54198 0.019076 -0.042751 0.056008 18.16302 3.79856 0.62558 -0.019076 -0.042751 -0.056008 8.35358 4.28347 0.69952 -0.019076 0.042751 -0.056008 10.38849 4.28347 8.61592 0.019076 0.042751 0.056008 20.67150 4.26187 3.82407 -0.023022 -0.085743 -0.062039 17.68944 4.26187 5.34349 0.023022 -0.085743 0.062039 7.88000 3.82016 5.41743 0.023022 0.085743 0.062039 10.86207 3.82016 3.89801 -0.023022 0.085743 -0.062039 20.50701 5.11045 6.08108 -0.015499 0.020817 0.104105 17.85393 5.11045 3.08648 0.015499 0.020817 -0.104105 8.04449 2.97158 3.16042 0.015499 -0.020817 -0.104105 10.69758 2.97158 6.15502 -0.015499 -0.020817 0.104105 20.61300 6.66501 4.20431 0.016359 0.122667 -0.079317 17.74794 6.66501 4.96325 -0.016359 0.122667 0.079317 7.93851 1.41702 5.03719 -0.016359 -0.122667 0.079317 10.80357 1.41702 4.27825 0.016359 -0.122667 -0.079317 20.15654 1.39704 8.98660 -0.015036 0.034530 -0.034812 18.20440 1.39704 0.18096 0.015036 0.034530 0.034812 8.39497 6.68499 0.25490 0.015036 -0.034530 0.034812 10.34711 6.68499 9.06054 -0.015036 -0.034530 -0.034812 21.04816 3.00183 1.36831 -0.029060 -0.040527 -0.080075 17.31278 3.00183 7.79925 0.029060 -0.040527 0.080075 7.50334 5.08021 7.87319 0.029060 0.040527 0.080075 11.23873 5.08021 1.44225 -0.029060 0.040527 -0.080075 22.55943 5.42390 4.83463 0.010167 0.018651 -0.018732 15.80151 5.42390 4.33293 -0.010167 0.018651 0.018732 5.99208 2.65813 4.40687 -0.010167 -0.018651 0.018732 12.75000 2.65813 4.90857 0.010167 -0.018651 -0.018732 3.40973 2.67914 0.12448 -0.081571 0.017634 0.001158 15.33234 2.67914 9.19096 0.081571 0.017634 -0.001158 25.14177 5.40289 9.11702 0.081571 -0.017634 -0.001158 13.21917 5.40289 0.05054 -0.081571 -0.017634 0.001158 0.79425 0.00000 2.18114 0.041107 0.000000 0.008105 17.94782 0.00000 7.13430 -0.041107 0.000000 -0.008105 9.81216 0.00000 6.66093 0.047710 0.000000 0.076841 8.92992 0.00000 2.65451 -0.047710 0.000000 -0.076841 3.54124 2.82639 6.12385 0.007797 0.061710 -0.094020 15.20084 2.82639 3.19159 -0.007797 0.061710 0.094020 25.01027 5.25564 3.11765 -0.007797 -0.061710 0.094020 13.35067 5.25564 6.04991 0.007797 -0.061710 -0.094020 20.05958 5.84352 1.48687 -0.021723 0.003266 -0.003477 18.30137 5.84352 7.68069 0.021723 0.003266 0.003477 8.49193 2.23851 7.75463 0.021723 -0.003266 0.003477 10.25014 2.23851 1.56081 -0.021723 -0.003266 -0.003477 19.46272 2.17407 6.19054 0.001007 -0.053244 -0.031108 18.89822 2.17407 2.97702 -0.001007 -0.053244 0.031108 9.08879 5.90796 3.05096 -0.001007 0.053244 0.031108 9.65329 5.90796 6.26448 0.001007 0.053244 -0.031108 3.55306 2.98378 3.20406 0.024239 -0.022043 -0.002394 15.18901 2.98378 6.11138 -0.024239 -0.022043 0.002394 24.99845 5.09825 6.03744 -0.024239 0.022043 0.002394 13.36250 5.09825 3.13012 0.024239 0.022043 -0.002394 12.08073 0.00000 7.89498 0.009722 0.000000 0.014697 6.66134 0.00000 1.42046 -0.009722 0.000000 -0.014697 1.78361 0.00000 2.08165 -0.096693 0.000000 -0.065029 16.95846 0.00000 7.23379 0.096693 0.000000 0.065029 0.69332 0.00000 3.15748 -0.057036 0.000000 -0.092097 18.04875 0.00000 6.15796 0.057036 0.000000 0.092097 10.74978 0.00000 7.02213 0.031744 0.000000 0.033766 7.99229 0.00000 2.29331 -0.031744 0.000000 -0.033766 9.27141 0.00000 7.47069 -0.017979 0.000000 -0.045167 9.47067 0.00000 1.84475 0.017979 0.000000 0.045167 4.17980 2.47437 6.81481 0.027791 -0.048675 0.060435 14.56228 2.47437 2.50063 -0.027791 -0.048675 -0.060435 24.37171 5.60766 2.42669 -0.027791 0.048675 -0.060435 13.98923 5.60766 6.74087 0.027791 0.048675 0.060435 2.98924 2.06018 5.84588 0.019471 -0.058258 -0.005033 15.75283 2.06018 3.46956 -0.019471 -0.058258 0.005033 25.56226 6.02185 3.39562 -0.019471 0.058258 0.005033 12.79868 6.02185 5.77194 0.019471 0.058258 -0.005033 21.01788 5.86440 1.23003 -0.021408 0.005671 0.025997 17.34306 5.86440 7.93753 0.021408 0.005671 -0.025997 7.53363 2.21763 8.01147 0.021408 -0.005671 -0.025997 11.20845 2.21763 1.30397 -0.021408 -0.005671 0.025997 20.01403 6.36263 2.32148 0.135587 -0.065090 -0.021526 18.34691 6.36263 6.84609 -0.135587 -0.065090 0.021526 8.53748 1.71940 6.92003 -0.135587 0.065090 0.021526 10.20460 1.71940 2.39541 0.135587 0.065090 -0.021526 20.28276 1.79237 5.81124 -0.058432 0.036491 0.015986 18.07819 1.79237 3.35632 0.058432 0.036491 -0.015986 8.26875 6.28966 3.43026 0.058432 -0.036491 -0.015986 10.47332 6.28966 5.88518 -0.058432 -0.036491 0.015986 19.17694 1.54630 6.88788 0.027023 0.000347 -0.069470 19.18400 1.54630 2.27968 -0.027023 0.000347 0.069470 9.37457 6.53573 2.35362 -0.027023 -0.000347 0.069470 9.36751 6.53573 6.96182 0.027023 -0.000347 -0.069470 3.68837 2.00775 3.11419 -0.037750 0.092515 -0.004903 15.05370 2.00775 6.20125 0.037750 0.092515 0.004903 24.86314 6.07428 6.12731 0.037750 -0.092515 0.004903 13.49780 6.07428 3.04025 -0.037750 -0.092515 -0.004903 22.33341 3.16850 2.55731 0.039798 -0.013004 0.026633 16.02753 3.16850 6.61025 -0.039798 -0.013004 -0.026633 6.21809 4.91354 6.68419 -0.039798 0.013004 -0.026633 12.52398 4.91354 2.63125 0.039798 0.013004 0.026633 13.02608 0.00000 7.58699 -0.028232 0.000000 0.040301 5.71599 0.00000 1.72845 0.028232 0.000000 -0.040301 12.06783 0.00000 8.87710 -0.002864 0.000000 -0.033828 6.67425 0.00000 0.43834 0.002864 0.000000 0.033828 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4857960022 eV energy without entropy= -688.4857960022 energy(sigma->0) = -688.48579600 d Force = 0.1963683E-01[ 0.133E-01, 0.259E-01] d Energy = 0.1991248E-01-0.276E-03 d Force =-0.6782325E+00[-0.620E+00,-0.736E+00] d Ewald = 0.6310582E+01-0.699E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019912 1 .order -0.019833 -0.026910 -0.012757 (g-gl).g = 0.743E-01 g.g = 0.716E-01 gl.gl = 0.716E-01 g(Force) = 0.699E-01 g(Stress)= 0.170E-02 ortho = 0.273E-02 gamma = 1.03707 trial = 0.36174 opt step = 0.66875 (harmonic = 0.68781) maximal distance =0.03391411 next E = -688.491258 (d E = -0.02537) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1995125E-01 (-0.7578921E+00) number of electron 559.9999975 magnetization augmentation part 35.1336732 magnetization free energy = -0.676032700320E+03 energy without entropy= -0.676032700320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1202619E-01 (-0.1663814E-01) number of electron 559.9999975 magnetization augmentation part 35.1541290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 0.9647 free energy = -0.676044726515E+03 energy without entropy= -0.676044726515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1340091E-02 (-0.3879667E-03) number of electron 559.9999975 magnetization augmentation part 35.1587686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3673 1.0579 1.6767 free energy = -0.676043386424E+03 energy without entropy= -0.676043386424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2165971E-03 (-0.2417209E-03) number of electron 559.9999975 magnetization augmentation part 35.1573615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 2.0963 1.0226 1.0226 free energy = -0.676043169827E+03 energy without entropy= -0.676043169827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.6745453E-05 (-0.4011899E-04) number of electron 559.9999975 magnetization augmentation part 35.1557618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3499 2.3634 1.1026 1.1026 0.8309 free energy = -0.676043176572E+03 energy without entropy= -0.676043176572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1290641E-04 (-0.7748046E-05) number of electron 559.9999975 magnetization augmentation part 35.1557552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3561 2.4305 1.1879 1.1143 1.0239 1.0239 free energy = -0.676043189479E+03 energy without entropy= -0.676043189479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.5008551E-06 (-0.9843759E-06) number of electron 559.9999975 magnetization augmentation part 35.1557552 magnetization free energy = -0.676043188978E+03 energy without entropy= -0.676043188978E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3189 2 -35.3189 3 -35.0268 4 -35.0268 5 -34.8453 6 -34.8453 7 -34.8453 8 -34.8453 9 -38.9535 10 -39.6319 11 -38.8578 12 -38.8578 13 -38.7848 14 -38.7848 15 -38.7848 16 -38.7848 17 -94.9286 18 -94.9286 19 -94.9286 20 -94.9286 21 -94.7748 22 -94.7748 23 -94.7748 24 -94.7748 25 -93.8907 26 -93.8907 27 -93.5366 28 -93.5366 29 -93.1590 30 -93.1590 31 -93.1590 32 -93.1590 33 -74.3255 34 -74.3255 35 -74.3255 36 -74.3255 37 -74.4047 38 -74.4047 39 -74.4047 40 -74.4047 41 -74.4445 42 -74.4445 43 -74.4445 44 -74.4445 45 -74.6057 46 -74.6057 47 -74.6057 48 -74.6057 49 -74.5283 50 -74.5283 51 -74.5283 52 -74.5283 53 -74.4210 54 -74.4210 55 -74.4210 56 -74.4210 57 -74.5065 58 -74.5065 59 -74.5065 60 -74.5065 61 -74.0857 62 -74.0857 63 -74.0857 64 -74.0857 65 -75.5811 66 -75.5811 67 -74.9966 68 -74.9966 69 -75.0826 70 -75.0826 71 -75.0826 72 -75.0826 73 -74.6451 74 -74.6451 75 -74.6451 76 -74.6451 77 -75.0695 78 -75.0695 79 -75.0695 80 -75.0695 81 -74.8890 82 -74.8890 83 -74.8890 84 -74.8890 85 -74.9886 86 -74.9886 87 -38.8174 88 -38.8174 89 -39.3432 90 -39.3432 91 -37.9914 92 -37.9914 93 -39.0740 94 -39.0740 95 -38.2149 96 -38.2150 97 -38.2149 98 -38.2150 99 -38.7243 100 -38.7243 101 -38.7243 102 -38.7243 103 -37.9644 104 -37.9645 105 -37.9644 106 -37.9645 107 -38.3839 108 -38.3839 109 -38.3839 110 -38.3839 111 -38.7002 112 -38.7002 113 -38.7002 114 -38.7002 115 -38.7713 116 -38.7713 117 -38.7713 118 -38.7713 119 -38.4580 120 -38.4579 121 -38.4580 122 -38.4579 123 -38.0834 124 -38.0834 125 -38.0834 126 -38.0834 127 -38.4441 128 -38.4441 129 -38.6258 130 -38.6258 E-fermi : -0.1633 XC(G=0): -8.6289 alpha+bet : -7.8624 Fermi energy: -0.1633360418 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0416 2.00000 2 -28.0416 2.00000 3 -27.7662 2.00000 4 -27.7661 2.00000 5 -27.5816 2.00000 6 -27.5815 2.00000 7 -27.5748 2.00000 8 -27.5747 2.00000 9 -23.4193 2.00000 10 -23.4097 2.00000 11 -23.3505 2.00000 12 -23.3476 2.00000 13 -23.1816 2.00000 14 -23.1736 2.00000 15 -23.1218 2.00000 16 -23.1153 2.00000 17 -20.3056 2.00000 18 -20.2940 2.00000 19 -19.9731 2.00000 20 -19.9531 2.00000 21 -19.8021 2.00000 22 -19.8010 2.00000 23 -19.7966 2.00000 24 -19.7809 2.00000 25 -19.7311 2.00000 26 -19.7203 2.00000 27 -19.7165 2.00000 28 -19.6985 2.00000 29 -19.5764 2.00000 30 -19.5763 2.00000 31 -19.5423 2.00000 32 -19.5330 2.00000 33 -19.5241 2.00000 34 -19.5173 2.00000 35 -19.4465 2.00000 36 -19.4094 2.00000 37 -19.2991 2.00000 38 -19.2926 2.00000 39 -19.2315 2.00000 40 -19.2163 2.00000 41 -19.1779 2.00000 42 -19.1720 2.00000 43 -19.1362 2.00000 44 -19.1221 2.00000 45 -19.1061 2.00000 46 -19.1055 2.00000 47 -19.0914 2.00000 48 -19.0585 2.00000 49 -19.0580 2.00000 50 -19.0309 2.00000 51 -19.0264 2.00000 52 -19.0115 2.00000 53 -18.9951 2.00000 54 -18.9769 2.00000 55 -18.9206 2.00000 56 -18.9082 2.00000 57 -18.8883 2.00000 58 -18.8839 2.00000 59 -18.8702 2.00000 60 -18.8578 2.00000 61 -18.8182 2.00000 62 -18.8048 2.00000 63 -13.5722 2.00000 64 -13.5708 2.00000 65 -13.0839 2.00000 66 -13.0837 2.00000 67 -12.9222 2.00000 68 -12.9198 2.00000 69 -12.7865 2.00000 70 -12.7848 2.00000 71 -11.5644 2.00000 72 -11.5641 2.00000 73 -11.5387 2.00000 74 -11.5366 2.00000 75 -11.5179 2.00000 76 -11.5178 2.00000 77 -11.3094 2.00000 78 -11.3085 2.00000 79 -11.2711 2.00000 80 -11.2670 2.00000 81 -11.2581 2.00000 82 -11.2567 2.00000 83 -11.1744 2.00000 84 -11.1670 2.00000 85 -11.1334 2.00000 86 -11.1274 2.00000 87 -11.0988 2.00000 88 -11.0969 2.00000 89 -11.0803 2.00000 90 -11.0802 2.00000 91 -11.0782 2.00000 92 -11.0761 2.00000 93 -11.0622 2.00000 94 -11.0618 2.00000 95 -9.4840 2.00000 96 -9.2965 2.00000 97 -9.2462 2.00000 98 -9.1833 2.00000 99 -9.0617 2.00000 100 -8.8933 2.00000 101 -8.8602 2.00000 102 -8.7262 2.00000 103 -8.1386 2.00000 104 -8.1068 2.00000 105 -7.8605 2.00000 106 -7.8341 2.00000 107 -7.8258 2.00000 108 -7.7685 2.00000 109 -7.6960 2.00000 110 -7.6723 2.00000 111 -7.6247 2.00000 112 -7.5742 2.00000 113 -7.5632 2.00000 114 -7.5471 2.00000 115 -7.5253 2.00000 116 -7.4815 2.00000 117 -7.4696 2.00000 118 -7.4494 2.00000 119 -7.3933 2.00000 120 -7.3564 2.00000 121 -7.2787 2.00000 122 -7.2565 2.00000 123 -7.1576 2.00000 124 -7.0206 2.00000 125 -7.0156 2.00000 126 -6.9891 2.00000 127 -6.9827 2.00000 128 -6.9124 2.00000 129 -6.8280 2.00000 130 -6.7626 2.00000 131 -6.6298 2.00000 132 -6.6085 2.00000 133 -6.6002 2.00000 134 -6.5834 2.00000 135 -6.5525 2.00000 136 -6.4983 2.00000 137 -6.4469 2.00000 138 -6.3645 2.00000 139 -6.3372 2.00000 140 -6.2641 2.00000 141 -6.2453 2.00000 142 -6.2121 2.00000 143 -6.1324 2.00000 144 -6.1224 2.00000 145 -6.0137 2.00000 146 -5.9924 2.00000 147 -5.8192 2.00000 148 -5.7780 2.00000 149 -5.4614 2.00000 150 -5.4436 2.00000 151 -5.3338 2.00000 152 -5.2803 2.00000 153 -5.2770 2.00000 154 -5.2458 2.00000 155 -4.9291 2.00000 156 -4.8566 2.00000 157 -4.8335 2.00000 158 -4.6570 2.00000 159 -4.6455 2.00000 160 -4.6361 2.00000 161 -4.5924 2.00000 162 -4.4285 2.00000 163 -4.4108 2.00000 164 -4.3855 2.00000 165 -4.2256 2.00000 166 -4.2222 2.00000 167 -4.0634 2.00000 168 -4.0297 2.00000 169 -3.8209 2.00000 170 -3.6938 2.00000 171 -3.6636 2.00000 172 -3.6457 2.00000 173 -3.5368 2.00000 174 -3.5125 2.00000 175 -3.5072 2.00000 176 -3.4948 2.00000 177 -3.4764 2.00000 178 -3.4548 2.00000 179 -3.4202 2.00000 180 -3.4184 2.00000 181 -3.3919 2.00000 182 -3.3307 2.00000 183 -3.2950 2.00000 184 -3.2721 2.00000 185 -3.2666 2.00000 186 -3.2246 2.00000 187 -3.1839 2.00000 188 -3.1370 2.00000 189 -3.1240 2.00000 190 -3.0805 2.00000 191 -3.0539 2.00000 192 -3.0148 2.00000 193 -3.0131 2.00000 194 -2.9821 2.00000 195 -2.9597 2.00000 196 -2.9180 2.00000 197 -2.8819 2.00000 198 -2.8541 2.00000 199 -2.8151 2.00000 200 -2.7771 2.00000 201 -2.7717 2.00000 202 -2.6869 2.00000 203 -2.6271 2.00000 204 -2.6188 2.00000 205 -2.5899 2.00000 206 -2.5586 2.00000 207 -2.5580 2.00000 208 -2.4989 2.00000 209 -2.4715 2.00000 210 -2.4262 2.00000 211 -2.3760 2.00000 212 -2.3299 2.00000 213 -2.3040 2.00000 214 -2.2727 2.00000 215 -2.2246 2.00000 216 -2.1929 2.00000 217 -2.1454 2.00000 218 -2.1155 2.00000 219 -2.0371 2.00000 220 -1.9766 2.00000 221 -1.9601 2.00000 222 -1.9114 2.00000 223 -1.8669 2.00000 224 -1.8164 2.00000 225 -1.8003 2.00000 226 -1.7805 2.00000 227 -1.7730 2.00000 228 -1.7176 2.00000 229 -1.6801 2.00000 230 -1.6692 2.00000 231 -1.6404 2.00000 232 -1.6150 2.00000 233 -1.5960 2.00000 234 -1.5943 2.00000 235 -1.5422 2.00000 236 -1.5303 2.00000 237 -1.4320 2.00000 238 -1.3927 2.00000 239 -1.3878 2.00000 240 -1.3679 2.00000 241 -1.3333 2.00000 242 -1.3230 2.00000 243 -1.2461 2.00000 244 -1.2378 2.00000 245 -1.1971 2.00000 246 -1.1449 2.00000 247 -1.1383 2.00000 248 -1.1217 2.00000 249 -1.0882 2.00000 250 -1.0840 2.00000 251 -1.0469 2.00000 252 -1.0293 2.00000 253 -1.0169 2.00000 254 -0.9984 2.00000 255 -0.9691 2.00000 256 -0.9641 2.00000 257 -0.9591 2.00000 258 -0.9573 2.00000 259 -0.9220 2.00000 260 -0.9017 2.00000 261 -0.9003 2.00000 262 -0.8919 2.00000 263 -0.8893 2.00000 264 -0.8523 2.00000 265 -0.8455 2.00000 266 -0.8257 2.00000 267 -0.8107 2.00000 268 -0.7981 2.00000 269 -0.7793 2.00000 270 -0.7713 2.00000 271 -0.7402 2.00000 272 -0.7387 2.00000 273 -0.7005 2.00000 274 -0.6990 2.00000 275 -0.6322 2.00000 276 -0.6078 2.00000 277 -0.6072 2.00000 278 -0.6030 2.00000 279 -0.4295 2.00000 280 -0.4150 2.00000 281 4.5708 0.00000 282 5.6266 0.00000 283 5.8431 0.00000 284 6.2460 0.00000 285 6.4219 0.00000 286 6.5099 0.00000 287 6.5434 0.00000 288 6.6734 0.00000 289 6.6960 0.00000 290 6.7549 0.00000 291 7.0022 0.00000 292 7.0352 0.00000 293 7.0780 0.00000 294 7.1643 0.00000 295 7.2520 0.00000 296 7.2963 0.00000 297 7.3658 0.00000 298 7.4133 0.00000 299 7.4547 0.00000 300 7.5461 0.00000 301 7.6832 0.00000 302 7.7049 0.00000 303 7.7230 0.00000 304 7.7308 0.00000 305 7.7615 0.00000 306 7.8368 0.00000 307 7.8420 0.00000 308 7.8577 0.00000 309 7.9190 0.00000 310 7.9759 0.00000 311 8.0076 0.00000 312 8.0076 0.00000 313 8.0351 0.00000 314 8.0938 0.00000 315 8.1444 0.00000 316 8.1502 0.00000 317 8.1894 0.00000 318 8.1951 0.00000 319 8.1989 0.00000 320 8.2388 0.00000 321 8.2461 0.00000 322 8.2662 0.00000 323 8.3332 0.00000 324 8.3686 0.00000 325 8.4187 0.00000 326 8.4364 0.00000 327 8.5226 0.00000 328 8.5243 0.00000 329 8.5397 0.00000 330 8.6377 0.00000 331 8.6622 0.00000 332 8.6883 0.00000 333 8.6897 0.00000 334 8.7007 0.00000 335 8.7544 0.00000 336 8.7634 0.00000 337 8.7924 0.00000 338 8.8047 0.00000 339 8.8096 0.00000 340 8.8209 0.00000 341 8.8941 0.00000 342 8.9144 0.00000 343 8.9371 0.00000 344 9.0254 0.00000 345 9.0359 0.00000 346 9.0538 0.00000 347 9.0606 0.00000 348 9.0610 0.00000 349 9.0631 0.00000 350 9.1257 0.00000 351 9.1826 0.00000 352 9.2178 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0416 2.00000 2 -28.0416 2.00000 3 -27.7662 2.00000 4 -27.7662 2.00000 5 -27.5815 2.00000 6 -27.5815 2.00000 7 -27.5748 2.00000 8 -27.5748 2.00000 9 -23.4185 2.00000 10 -23.4106 2.00000 11 -23.3513 2.00000 12 -23.3467 2.00000 13 -23.1821 2.00000 14 -23.1731 2.00000 15 -23.1211 2.00000 16 -23.1159 2.00000 17 -20.3056 2.00000 18 -20.2939 2.00000 19 -19.9730 2.00000 20 -19.9532 2.00000 21 -19.8070 2.00000 22 -19.7991 2.00000 23 -19.7920 2.00000 24 -19.7817 2.00000 25 -19.7309 2.00000 26 -19.7252 2.00000 27 -19.7087 2.00000 28 -19.7020 2.00000 29 -19.5778 2.00000 30 -19.5775 2.00000 31 -19.5410 2.00000 32 -19.5371 2.00000 33 -19.5184 2.00000 34 -19.5182 2.00000 35 -19.4451 2.00000 36 -19.4108 2.00000 37 -19.3005 2.00000 38 -19.2875 2.00000 39 -19.2311 2.00000 40 -19.2229 2.00000 41 -19.1831 2.00000 42 -19.1651 2.00000 43 -19.1337 2.00000 44 -19.1236 2.00000 45 -19.1102 2.00000 46 -19.1028 2.00000 47 -19.0873 2.00000 48 -19.0711 2.00000 49 -19.0495 2.00000 50 -19.0282 2.00000 51 -19.0225 2.00000 52 -19.0122 2.00000 53 -18.9995 2.00000 54 -18.9758 2.00000 55 -18.9217 2.00000 56 -18.9091 2.00000 57 -18.8881 2.00000 58 -18.8822 2.00000 59 -18.8705 2.00000 60 -18.8583 2.00000 61 -18.8187 2.00000 62 -18.8044 2.00000 63 -13.5716 2.00000 64 -13.5714 2.00000 65 -13.0841 2.00000 66 -13.0834 2.00000 67 -12.9214 2.00000 68 -12.9206 2.00000 69 -12.7859 2.00000 70 -12.7852 2.00000 71 -11.5646 2.00000 72 -11.5640 2.00000 73 -11.5381 2.00000 74 -11.5372 2.00000 75 -11.5178 2.00000 76 -11.5178 2.00000 77 -11.3090 2.00000 78 -11.3089 2.00000 79 -11.2701 2.00000 80 -11.2691 2.00000 81 -11.2576 2.00000 82 -11.2568 2.00000 83 -11.1709 2.00000 84 -11.1707 2.00000 85 -11.1302 2.00000 86 -11.1300 2.00000 87 -11.0980 2.00000 88 -11.0979 2.00000 89 -11.0807 2.00000 90 -11.0800 2.00000 91 -11.0775 2.00000 92 -11.0771 2.00000 93 -11.0621 2.00000 94 -11.0620 2.00000 95 -9.4428 2.00000 96 -9.3921 2.00000 97 -9.2067 2.00000 98 -9.1455 2.00000 99 -9.0487 2.00000 100 -8.9532 2.00000 101 -8.8198 2.00000 102 -8.7477 2.00000 103 -8.1385 2.00000 104 -8.1075 2.00000 105 -7.8601 2.00000 106 -7.8325 2.00000 107 -7.8190 2.00000 108 -7.7736 2.00000 109 -7.6952 2.00000 110 -7.6813 2.00000 111 -7.5968 2.00000 112 -7.5949 2.00000 113 -7.5616 2.00000 114 -7.5498 2.00000 115 -7.5010 2.00000 116 -7.5006 2.00000 117 -7.4429 2.00000 118 -7.4317 2.00000 119 -7.3946 2.00000 120 -7.3878 2.00000 121 -7.2579 2.00000 122 -7.2009 2.00000 123 -7.1753 2.00000 124 -7.1361 2.00000 125 -7.0145 2.00000 126 -7.0144 2.00000 127 -7.0050 2.00000 128 -6.9018 2.00000 129 -6.7469 2.00000 130 -6.7123 2.00000 131 -6.6865 2.00000 132 -6.6396 2.00000 133 -6.5769 2.00000 134 -6.5547 2.00000 135 -6.5247 2.00000 136 -6.4867 2.00000 137 -6.4751 2.00000 138 -6.4139 2.00000 139 -6.3144 2.00000 140 -6.2800 2.00000 141 -6.2256 2.00000 142 -6.2241 2.00000 143 -6.1260 2.00000 144 -6.1241 2.00000 145 -6.0162 2.00000 146 -5.9861 2.00000 147 -5.8137 2.00000 148 -5.7856 2.00000 149 -5.4523 2.00000 150 -5.4439 2.00000 151 -5.3327 2.00000 152 -5.2897 2.00000 153 -5.2794 2.00000 154 -5.2529 2.00000 155 -4.8857 2.00000 156 -4.8768 2.00000 157 -4.7994 2.00000 158 -4.7265 2.00000 159 -4.6434 2.00000 160 -4.6270 2.00000 161 -4.5519 2.00000 162 -4.4404 2.00000 163 -4.4178 2.00000 164 -4.3928 2.00000 165 -4.2370 2.00000 166 -4.2171 2.00000 167 -4.0680 2.00000 168 -4.0243 2.00000 169 -3.8339 2.00000 170 -3.7010 2.00000 171 -3.6484 2.00000 172 -3.6278 2.00000 173 -3.5558 2.00000 174 -3.5326 2.00000 175 -3.5035 2.00000 176 -3.4937 2.00000 177 -3.4602 2.00000 178 -3.4548 2.00000 179 -3.4489 2.00000 180 -3.4445 2.00000 181 -3.3722 2.00000 182 -3.3463 2.00000 183 -3.2968 2.00000 184 -3.2454 2.00000 185 -3.2190 2.00000 186 -3.2111 2.00000 187 -3.1813 2.00000 188 -3.1430 2.00000 189 -3.1273 2.00000 190 -3.1061 2.00000 191 -3.0400 2.00000 192 -3.0260 2.00000 193 -3.0010 2.00000 194 -2.9659 2.00000 195 -2.9594 2.00000 196 -2.9227 2.00000 197 -2.9074 2.00000 198 -2.8898 2.00000 199 -2.8332 2.00000 200 -2.7789 2.00000 201 -2.7034 2.00000 202 -2.6869 2.00000 203 -2.6271 2.00000 204 -2.6167 2.00000 205 -2.5852 2.00000 206 -2.5829 2.00000 207 -2.5167 2.00000 208 -2.5009 2.00000 209 -2.4723 2.00000 210 -2.4361 2.00000 211 -2.3605 2.00000 212 -2.3566 2.00000 213 -2.2817 2.00000 214 -2.2714 2.00000 215 -2.2281 2.00000 216 -2.1741 2.00000 217 -2.1586 2.00000 218 -2.1446 2.00000 219 -2.0299 2.00000 220 -1.9873 2.00000 221 -1.9616 2.00000 222 -1.9530 2.00000 223 -1.8404 2.00000 224 -1.8100 2.00000 225 -1.7827 2.00000 226 -1.7715 2.00000 227 -1.7422 2.00000 228 -1.7117 2.00000 229 -1.7045 2.00000 230 -1.6700 2.00000 231 -1.6479 2.00000 232 -1.6340 2.00000 233 -1.6172 2.00000 234 -1.5448 2.00000 235 -1.5413 2.00000 236 -1.5260 2.00000 237 -1.4624 2.00000 238 -1.4094 2.00000 239 -1.3661 2.00000 240 -1.3605 2.00000 241 -1.3323 2.00000 242 -1.3201 2.00000 243 -1.2563 2.00000 244 -1.2500 2.00000 245 -1.2184 2.00000 246 -1.1471 2.00000 247 -1.1240 2.00000 248 -1.1074 2.00000 249 -1.0810 2.00000 250 -1.0742 2.00000 251 -1.0693 2.00000 252 -1.0357 2.00000 253 -1.0130 2.00000 254 -0.9949 2.00000 255 -0.9938 2.00000 256 -0.9666 2.00000 257 -0.9477 2.00000 258 -0.9314 2.00000 259 -0.9229 2.00000 260 -0.9010 2.00000 261 -0.8982 2.00000 262 -0.8915 2.00000 263 -0.8708 2.00000 264 -0.8529 2.00000 265 -0.8370 2.00000 266 -0.8287 2.00000 267 -0.8134 2.00000 268 -0.7984 2.00000 269 -0.7944 2.00000 270 -0.7742 2.00000 271 -0.7429 2.00000 272 -0.7329 2.00000 273 -0.7251 2.00000 274 -0.7036 2.00000 275 -0.6536 2.00000 276 -0.6143 2.00000 277 -0.6038 2.00000 278 -0.5620 2.00000 279 -0.4348 2.00000 280 -0.4237 2.00000 281 4.8819 0.00000 282 5.1115 0.00000 283 5.9640 0.00000 284 6.1505 0.00000 285 6.3726 0.00000 286 6.4985 0.00000 287 6.5369 0.00000 288 6.6431 0.00000 289 6.7918 0.00000 290 6.8883 0.00000 291 7.0223 0.00000 292 7.0886 0.00000 293 7.2195 0.00000 294 7.2204 0.00000 295 7.2716 0.00000 296 7.3399 0.00000 297 7.3765 0.00000 298 7.4683 0.00000 299 7.4787 0.00000 300 7.5285 0.00000 301 7.6021 0.00000 302 7.6247 0.00000 303 7.6715 0.00000 304 7.6984 0.00000 305 7.7397 0.00000 306 7.7874 0.00000 307 7.8596 0.00000 308 7.9065 0.00000 309 7.9267 0.00000 310 7.9598 0.00000 311 7.9671 0.00000 312 8.0034 0.00000 313 8.0277 0.00000 314 8.0661 0.00000 315 8.0867 0.00000 316 8.1432 0.00000 317 8.1488 0.00000 318 8.1880 0.00000 319 8.2240 0.00000 320 8.2427 0.00000 321 8.2683 0.00000 322 8.2867 0.00000 323 8.3913 0.00000 324 8.4045 0.00000 325 8.4338 0.00000 326 8.4523 0.00000 327 8.4624 0.00000 328 8.4996 0.00000 329 8.5286 0.00000 330 8.5653 0.00000 331 8.5821 0.00000 332 8.6280 0.00000 333 8.6910 0.00000 334 8.6974 0.00000 335 8.7130 0.00000 336 8.7653 0.00000 337 8.7759 0.00000 338 8.8149 0.00000 339 8.8656 0.00000 340 8.8811 0.00000 341 8.9143 0.00000 342 8.9177 0.00000 343 8.9733 0.00000 344 8.9980 0.00000 345 9.0292 0.00000 346 9.0328 0.00000 347 9.0626 0.00000 348 9.1194 0.00000 349 9.1237 0.00000 350 9.1564 0.00000 351 9.1958 0.00000 352 9.1964 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0416 2.00000 2 -28.0416 2.00000 3 -27.7662 2.00000 4 -27.7661 2.00000 5 -27.5816 2.00000 6 -27.5815 2.00000 7 -27.5748 2.00000 8 -27.5747 2.00000 9 -23.4177 2.00000 10 -23.4114 2.00000 11 -23.3523 2.00000 12 -23.3458 2.00000 13 -23.1826 2.00000 14 -23.1726 2.00000 15 -23.1206 2.00000 16 -23.1165 2.00000 17 -20.3056 2.00000 18 -20.2939 2.00000 19 -19.9727 2.00000 20 -19.9530 2.00000 21 -19.8091 2.00000 22 -19.7994 2.00000 23 -19.7880 2.00000 24 -19.7839 2.00000 25 -19.7371 2.00000 26 -19.7168 2.00000 27 -19.7074 2.00000 28 -19.7054 2.00000 29 -19.5827 2.00000 30 -19.5749 2.00000 31 -19.5433 2.00000 32 -19.5343 2.00000 33 -19.5202 2.00000 34 -19.5157 2.00000 35 -19.4439 2.00000 36 -19.4111 2.00000 37 -19.3019 2.00000 38 -19.2840 2.00000 39 -19.2303 2.00000 40 -19.2275 2.00000 41 -19.1904 2.00000 42 -19.1575 2.00000 43 -19.1331 2.00000 44 -19.1247 2.00000 45 -19.1102 2.00000 46 -19.1026 2.00000 47 -19.0837 2.00000 48 -19.0780 2.00000 49 -19.0422 2.00000 50 -19.0285 2.00000 51 -19.0220 2.00000 52 -19.0085 2.00000 53 -19.0085 2.00000 54 -18.9747 2.00000 55 -18.9200 2.00000 56 -18.9097 2.00000 57 -18.8890 2.00000 58 -18.8813 2.00000 59 -18.8707 2.00000 60 -18.8589 2.00000 61 -18.8193 2.00000 62 -18.8039 2.00000 63 -13.5720 2.00000 64 -13.5710 2.00000 65 -13.0844 2.00000 66 -13.0831 2.00000 67 -12.9215 2.00000 68 -12.9204 2.00000 69 -12.7869 2.00000 70 -12.7841 2.00000 71 -11.5649 2.00000 72 -11.5639 2.00000 73 -11.5378 2.00000 74 -11.5375 2.00000 75 -11.5180 2.00000 76 -11.5176 2.00000 77 -11.3094 2.00000 78 -11.3085 2.00000 79 -11.2702 2.00000 80 -11.2686 2.00000 81 -11.2578 2.00000 82 -11.2575 2.00000 83 -11.1747 2.00000 84 -11.1662 2.00000 85 -11.1328 2.00000 86 -11.1288 2.00000 87 -11.0993 2.00000 88 -11.0964 2.00000 89 -11.0806 2.00000 90 -11.0795 2.00000 91 -11.0793 2.00000 92 -11.0756 2.00000 93 -11.0622 2.00000 94 -11.0621 2.00000 95 -9.4859 2.00000 96 -9.2830 2.00000 97 -9.2265 2.00000 98 -9.1526 2.00000 99 -9.0915 2.00000 100 -8.9387 2.00000 101 -8.9091 2.00000 102 -8.6598 2.00000 103 -8.1382 2.00000 104 -8.1122 2.00000 105 -7.8644 2.00000 106 -7.8296 2.00000 107 -7.8148 2.00000 108 -7.7812 2.00000 109 -7.7053 2.00000 110 -7.6611 2.00000 111 -7.6395 2.00000 112 -7.5714 2.00000 113 -7.5636 2.00000 114 -7.5351 2.00000 115 -7.4955 2.00000 116 -7.4841 2.00000 117 -7.4482 2.00000 118 -7.4375 2.00000 119 -7.3962 2.00000 120 -7.3905 2.00000 121 -7.2561 2.00000 122 -7.2456 2.00000 123 -7.1963 2.00000 124 -7.0603 2.00000 125 -7.0342 2.00000 126 -7.0170 2.00000 127 -6.9875 2.00000 128 -6.8689 2.00000 129 -6.8297 2.00000 130 -6.7741 2.00000 131 -6.6094 2.00000 132 -6.5977 2.00000 133 -6.5826 2.00000 134 -6.5415 2.00000 135 -6.5136 2.00000 136 -6.5020 2.00000 137 -6.4757 2.00000 138 -6.4501 2.00000 139 -6.3259 2.00000 140 -6.2618 2.00000 141 -6.2299 2.00000 142 -6.2116 2.00000 143 -6.1362 2.00000 144 -6.1196 2.00000 145 -6.0241 2.00000 146 -5.9755 2.00000 147 -5.8085 2.00000 148 -5.7934 2.00000 149 -5.4445 2.00000 150 -5.4389 2.00000 151 -5.3447 2.00000 152 -5.3348 2.00000 153 -5.2528 2.00000 154 -5.2294 2.00000 155 -4.9103 2.00000 156 -4.8562 2.00000 157 -4.7607 2.00000 158 -4.7372 2.00000 159 -4.6971 2.00000 160 -4.5887 2.00000 161 -4.5349 2.00000 162 -4.5003 2.00000 163 -4.4109 2.00000 164 -4.3718 2.00000 165 -4.2501 2.00000 166 -4.2153 2.00000 167 -4.0619 2.00000 168 -4.0241 2.00000 169 -3.8420 2.00000 170 -3.6723 2.00000 171 -3.6649 2.00000 172 -3.6381 2.00000 173 -3.5509 2.00000 174 -3.5310 2.00000 175 -3.5257 2.00000 176 -3.4828 2.00000 177 -3.4626 2.00000 178 -3.4538 2.00000 179 -3.4469 2.00000 180 -3.4428 2.00000 181 -3.3809 2.00000 182 -3.3476 2.00000 183 -3.2773 2.00000 184 -3.2546 2.00000 185 -3.2449 2.00000 186 -3.2235 2.00000 187 -3.1635 2.00000 188 -3.1422 2.00000 189 -3.1220 2.00000 190 -3.0864 2.00000 191 -3.0441 2.00000 192 -3.0256 2.00000 193 -2.9959 2.00000 194 -2.9626 2.00000 195 -2.9485 2.00000 196 -2.9409 2.00000 197 -2.9017 2.00000 198 -2.8922 2.00000 199 -2.7861 2.00000 200 -2.7828 2.00000 201 -2.7064 2.00000 202 -2.6572 2.00000 203 -2.6231 2.00000 204 -2.6188 2.00000 205 -2.6014 2.00000 206 -2.5861 2.00000 207 -2.5744 2.00000 208 -2.4736 2.00000 209 -2.4654 2.00000 210 -2.4419 2.00000 211 -2.3952 2.00000 212 -2.3307 2.00000 213 -2.2695 2.00000 214 -2.2608 2.00000 215 -2.2425 2.00000 216 -2.1816 2.00000 217 -2.1414 2.00000 218 -2.1372 2.00000 219 -2.0561 2.00000 220 -2.0027 2.00000 221 -1.9656 2.00000 222 -1.8849 2.00000 223 -1.8555 2.00000 224 -1.8418 2.00000 225 -1.8078 2.00000 226 -1.7590 2.00000 227 -1.7483 2.00000 228 -1.7236 2.00000 229 -1.7182 2.00000 230 -1.6686 2.00000 231 -1.6419 2.00000 232 -1.6064 2.00000 233 -1.6035 2.00000 234 -1.5543 2.00000 235 -1.5440 2.00000 236 -1.5177 2.00000 237 -1.4598 2.00000 238 -1.4111 2.00000 239 -1.3458 2.00000 240 -1.3442 2.00000 241 -1.3409 2.00000 242 -1.3388 2.00000 243 -1.2984 2.00000 244 -1.2458 2.00000 245 -1.2341 2.00000 246 -1.1455 2.00000 247 -1.1192 2.00000 248 -1.1033 2.00000 249 -1.0894 2.00000 250 -1.0854 2.00000 251 -1.0228 2.00000 252 -1.0145 2.00000 253 -1.0139 2.00000 254 -0.9903 2.00000 255 -0.9739 2.00000 256 -0.9662 2.00000 257 -0.9581 2.00000 258 -0.9240 2.00000 259 -0.9169 2.00000 260 -0.9127 2.00000 261 -0.9059 2.00000 262 -0.9017 2.00000 263 -0.8908 2.00000 264 -0.8546 2.00000 265 -0.8482 2.00000 266 -0.8414 2.00000 267 -0.8152 2.00000 268 -0.8046 2.00000 269 -0.7747 2.00000 270 -0.7511 2.00000 271 -0.7461 2.00000 272 -0.7422 2.00000 273 -0.7264 2.00000 274 -0.7076 2.00000 275 -0.6612 2.00000 276 -0.6223 2.00000 277 -0.6040 2.00000 278 -0.5554 2.00000 279 -0.4275 2.00000 280 -0.4222 2.00000 281 5.0493 0.00000 282 5.3137 0.00000 283 5.3598 0.00000 284 6.0852 0.00000 285 6.3330 0.00000 286 6.5073 0.00000 287 6.7073 0.00000 288 6.7912 0.00000 289 6.8042 0.00000 290 6.8569 0.00000 291 7.0810 0.00000 292 7.1264 0.00000 293 7.2636 0.00000 294 7.2901 0.00000 295 7.3036 0.00000 296 7.3467 0.00000 297 7.3931 0.00000 298 7.4413 0.00000 299 7.4703 0.00000 300 7.4864 0.00000 301 7.5202 0.00000 302 7.6523 0.00000 303 7.6897 0.00000 304 7.7726 0.00000 305 7.7977 0.00000 306 7.8111 0.00000 307 7.8336 0.00000 308 7.8360 0.00000 309 7.9092 0.00000 310 7.9385 0.00000 311 7.9740 0.00000 312 7.9791 0.00000 313 8.0027 0.00000 314 8.0349 0.00000 315 8.1194 0.00000 316 8.1367 0.00000 317 8.1668 0.00000 318 8.1787 0.00000 319 8.2166 0.00000 320 8.2552 0.00000 321 8.2694 0.00000 322 8.3231 0.00000 323 8.3555 0.00000 324 8.3784 0.00000 325 8.4252 0.00000 326 8.4423 0.00000 327 8.4684 0.00000 328 8.5392 0.00000 329 8.5689 0.00000 330 8.5840 0.00000 331 8.5866 0.00000 332 8.5949 0.00000 333 8.6457 0.00000 334 8.6910 0.00000 335 8.7022 0.00000 336 8.7027 0.00000 337 8.7905 0.00000 338 8.7957 0.00000 339 8.8043 0.00000 340 8.8437 0.00000 341 8.8641 0.00000 342 8.9043 0.00000 343 8.9246 0.00000 344 8.9826 0.00000 345 8.9958 0.00000 346 8.9967 0.00000 347 9.0151 0.00000 348 9.1299 0.00000 349 9.1752 0.00000 350 9.1769 0.00000 351 9.1903 0.00000 352 9.2339 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0416 2.00000 2 -28.0416 2.00000 3 -27.7662 2.00000 4 -27.7661 2.00000 5 -27.5816 2.00000 6 -27.5815 2.00000 7 -27.5748 2.00000 8 -27.5747 2.00000 9 -23.4189 2.00000 10 -23.4093 2.00000 11 -23.3502 2.00000 12 -23.3474 2.00000 13 -23.1819 2.00000 14 -23.1740 2.00000 15 -23.1219 2.00000 16 -23.1154 2.00000 17 -20.3013 2.00000 18 -20.2983 2.00000 19 -19.9697 2.00000 20 -19.9567 2.00000 21 -19.8191 2.00000 22 -19.8048 2.00000 23 -19.8002 2.00000 24 -19.7583 2.00000 25 -19.7287 2.00000 26 -19.7279 2.00000 27 -19.7162 2.00000 28 -19.6829 2.00000 29 -19.5817 2.00000 30 -19.5739 2.00000 31 -19.5390 2.00000 32 -19.5321 2.00000 33 -19.5286 2.00000 34 -19.5167 2.00000 35 -19.4655 2.00000 36 -19.3891 2.00000 37 -19.3089 2.00000 38 -19.2803 2.00000 39 -19.2282 2.00000 40 -19.2145 2.00000 41 -19.1783 2.00000 42 -19.1725 2.00000 43 -19.1199 2.00000 44 -19.1190 2.00000 45 -19.1086 2.00000 46 -19.1074 2.00000 47 -19.1063 2.00000 48 -19.0665 2.00000 49 -19.0542 2.00000 50 -19.0388 2.00000 51 -19.0248 2.00000 52 -19.0113 2.00000 53 -18.9959 2.00000 54 -18.9753 2.00000 55 -18.9208 2.00000 56 -18.9109 2.00000 57 -18.8921 2.00000 58 -18.8816 2.00000 59 -18.8698 2.00000 60 -18.8567 2.00000 61 -18.8178 2.00000 62 -18.8043 2.00000 63 -13.5748 2.00000 64 -13.5741 2.00000 65 -13.0782 2.00000 66 -13.0773 2.00000 67 -12.9228 2.00000 68 -12.9201 2.00000 69 -12.7871 2.00000 70 -12.7836 2.00000 71 -11.5653 2.00000 72 -11.5645 2.00000 73 -11.5385 2.00000 74 -11.5373 2.00000 75 -11.5213 2.00000 76 -11.5207 2.00000 77 -11.3086 2.00000 78 -11.3078 2.00000 79 -11.2719 2.00000 80 -11.2675 2.00000 81 -11.2581 2.00000 82 -11.2565 2.00000 83 -11.1758 2.00000 84 -11.1679 2.00000 85 -11.1332 2.00000 86 -11.1270 2.00000 87 -11.0990 2.00000 88 -11.0966 2.00000 89 -11.0804 2.00000 90 -11.0798 2.00000 91 -11.0793 2.00000 92 -11.0758 2.00000 93 -11.0621 2.00000 94 -11.0607 2.00000 95 -9.3818 2.00000 96 -9.2904 2.00000 97 -9.1819 2.00000 98 -9.1519 2.00000 99 -9.0176 2.00000 100 -9.0077 2.00000 101 -8.9614 2.00000 102 -8.8272 2.00000 103 -8.1322 2.00000 104 -8.1156 2.00000 105 -7.8529 2.00000 106 -7.8529 2.00000 107 -7.8321 2.00000 108 -7.7971 2.00000 109 -7.6829 2.00000 110 -7.6710 2.00000 111 -7.5981 2.00000 112 -7.5777 2.00000 113 -7.5715 2.00000 114 -7.5530 2.00000 115 -7.5043 2.00000 116 -7.4932 2.00000 117 -7.4415 2.00000 118 -7.4385 2.00000 119 -7.4368 2.00000 120 -7.3451 2.00000 121 -7.2806 2.00000 122 -7.2477 2.00000 123 -7.1580 2.00000 124 -7.1440 2.00000 125 -7.0208 2.00000 126 -6.9147 2.00000 127 -6.9141 2.00000 128 -6.9076 2.00000 129 -6.7884 2.00000 130 -6.7052 2.00000 131 -6.6673 2.00000 132 -6.6084 2.00000 133 -6.5667 2.00000 134 -6.5460 2.00000 135 -6.5372 2.00000 136 -6.4955 2.00000 137 -6.3849 2.00000 138 -6.3665 2.00000 139 -6.3399 2.00000 140 -6.3238 2.00000 141 -6.3014 2.00000 142 -6.1980 2.00000 143 -6.1951 2.00000 144 -6.1437 2.00000 145 -5.9985 2.00000 146 -5.9920 2.00000 147 -5.8141 2.00000 148 -5.7677 2.00000 149 -5.4750 2.00000 150 -5.4472 2.00000 151 -5.3328 2.00000 152 -5.2569 2.00000 153 -5.2552 2.00000 154 -5.2179 2.00000 155 -4.9504 2.00000 156 -4.8580 2.00000 157 -4.8273 2.00000 158 -4.6730 2.00000 159 -4.6477 2.00000 160 -4.6028 2.00000 161 -4.6007 2.00000 162 -4.4427 2.00000 163 -4.4339 2.00000 164 -4.3710 2.00000 165 -4.1814 2.00000 166 -4.1450 2.00000 167 -4.1312 2.00000 168 -4.0982 2.00000 169 -3.8111 2.00000 170 -3.7834 2.00000 171 -3.7035 2.00000 172 -3.6105 2.00000 173 -3.5683 2.00000 174 -3.5562 2.00000 175 -3.5086 2.00000 176 -3.4688 2.00000 177 -3.4599 2.00000 178 -3.4328 2.00000 179 -3.4318 2.00000 180 -3.3916 2.00000 181 -3.2927 2.00000 182 -3.2831 2.00000 183 -3.2295 2.00000 184 -3.2251 2.00000 185 -3.2137 2.00000 186 -3.1907 2.00000 187 -3.1469 2.00000 188 -3.1296 2.00000 189 -3.1093 2.00000 190 -3.0904 2.00000 191 -3.0865 2.00000 192 -3.0330 2.00000 193 -3.0121 2.00000 194 -2.9922 2.00000 195 -2.9612 2.00000 196 -2.9179 2.00000 197 -2.8749 2.00000 198 -2.8748 2.00000 199 -2.8671 2.00000 200 -2.8046 2.00000 201 -2.7338 2.00000 202 -2.6699 2.00000 203 -2.6696 2.00000 204 -2.6584 2.00000 205 -2.6458 2.00000 206 -2.6122 2.00000 207 -2.5941 2.00000 208 -2.5357 2.00000 209 -2.4695 2.00000 210 -2.4601 2.00000 211 -2.3407 2.00000 212 -2.3188 2.00000 213 -2.2999 2.00000 214 -2.2684 2.00000 215 -2.2630 2.00000 216 -2.2003 2.00000 217 -2.0995 2.00000 218 -2.0926 2.00000 219 -2.0851 2.00000 220 -1.9847 2.00000 221 -1.9034 2.00000 222 -1.8720 2.00000 223 -1.8184 2.00000 224 -1.8048 2.00000 225 -1.7749 2.00000 226 -1.7618 2.00000 227 -1.7092 2.00000 228 -1.6893 2.00000 229 -1.6852 2.00000 230 -1.6715 2.00000 231 -1.6706 2.00000 232 -1.6554 2.00000 233 -1.6274 2.00000 234 -1.6146 2.00000 235 -1.5795 2.00000 236 -1.5555 2.00000 237 -1.4096 2.00000 238 -1.3867 2.00000 239 -1.3798 2.00000 240 -1.3617 2.00000 241 -1.3505 2.00000 242 -1.3141 2.00000 243 -1.2490 2.00000 244 -1.2244 2.00000 245 -1.1887 2.00000 246 -1.1395 2.00000 247 -1.1276 2.00000 248 -1.1203 2.00000 249 -1.0802 2.00000 250 -1.0585 2.00000 251 -1.0557 2.00000 252 -1.0487 2.00000 253 -1.0437 2.00000 254 -1.0183 2.00000 255 -1.0173 2.00000 256 -0.9651 2.00000 257 -0.9465 2.00000 258 -0.9401 2.00000 259 -0.9285 2.00000 260 -0.9229 2.00000 261 -0.9080 2.00000 262 -0.9037 2.00000 263 -0.8941 2.00000 264 -0.8643 2.00000 265 -0.8349 2.00000 266 -0.8290 2.00000 267 -0.8096 2.00000 268 -0.8085 2.00000 269 -0.8014 2.00000 270 -0.7918 2.00000 271 -0.7805 2.00000 272 -0.7359 2.00000 273 -0.7213 2.00000 274 -0.6721 2.00000 275 -0.6300 2.00000 276 -0.6160 2.00000 277 -0.6001 2.00000 278 -0.5994 2.00000 279 -0.4325 2.00000 280 -0.4066 2.00000 281 5.1209 0.00000 282 5.3301 0.00000 283 6.0114 0.00000 284 6.1083 0.00000 285 6.1365 0.00000 286 6.3179 0.00000 287 6.7377 0.00000 288 6.7475 0.00000 289 6.7718 0.00000 290 6.8867 0.00000 291 6.9071 0.00000 292 7.0327 0.00000 293 7.0374 0.00000 294 7.0978 0.00000 295 7.1959 0.00000 296 7.2740 0.00000 297 7.3439 0.00000 298 7.3850 0.00000 299 7.4353 0.00000 300 7.5919 0.00000 301 7.6143 0.00000 302 7.6315 0.00000 303 7.6459 0.00000 304 7.7164 0.00000 305 7.7241 0.00000 306 7.7500 0.00000 307 7.8017 0.00000 308 7.8287 0.00000 309 7.8971 0.00000 310 7.9581 0.00000 311 7.9690 0.00000 312 8.0259 0.00000 313 8.0335 0.00000 314 8.0624 0.00000 315 8.0701 0.00000 316 8.1312 0.00000 317 8.1745 0.00000 318 8.2154 0.00000 319 8.2247 0.00000 320 8.2328 0.00000 321 8.3046 0.00000 322 8.3380 0.00000 323 8.4161 0.00000 324 8.4344 0.00000 325 8.4779 0.00000 326 8.4988 0.00000 327 8.5355 0.00000 328 8.5890 0.00000 329 8.5953 0.00000 330 8.6476 0.00000 331 8.6930 0.00000 332 8.7121 0.00000 333 8.7259 0.00000 334 8.7931 0.00000 335 8.8031 0.00000 336 8.8148 0.00000 337 8.8290 0.00000 338 8.8328 0.00000 339 8.8410 0.00000 340 8.9234 0.00000 341 8.9379 0.00000 342 8.9393 0.00000 343 8.9530 0.00000 344 8.9631 0.00000 345 8.9941 0.00000 346 9.0714 0.00000 347 9.0929 0.00000 348 9.0930 0.00000 349 9.1011 0.00000 350 9.1558 0.00000 351 9.1613 0.00000 352 9.2536 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0416 2.00000 2 -28.0416 2.00000 3 -27.7662 2.00000 4 -27.7662 2.00000 5 -27.5815 2.00000 6 -27.5815 2.00000 7 -27.5748 2.00000 8 -27.5748 2.00000 9 -23.4181 2.00000 10 -23.4102 2.00000 11 -23.3512 2.00000 12 -23.3465 2.00000 13 -23.1825 2.00000 14 -23.1734 2.00000 15 -23.1214 2.00000 16 -23.1161 2.00000 17 -20.3014 2.00000 18 -20.2985 2.00000 19 -19.9696 2.00000 20 -19.9568 2.00000 21 -19.8253 2.00000 22 -19.8029 2.00000 23 -19.7910 2.00000 24 -19.7634 2.00000 25 -19.7373 2.00000 26 -19.7224 2.00000 27 -19.7115 2.00000 28 -19.6856 2.00000 29 -19.5796 2.00000 30 -19.5770 2.00000 31 -19.5396 2.00000 32 -19.5355 2.00000 33 -19.5230 2.00000 34 -19.5178 2.00000 35 -19.4641 2.00000 36 -19.3910 2.00000 37 -19.3094 2.00000 38 -19.2751 2.00000 39 -19.2279 2.00000 40 -19.2222 2.00000 41 -19.1832 2.00000 42 -19.1652 2.00000 43 -19.1206 2.00000 44 -19.1172 2.00000 45 -19.1114 2.00000 46 -19.1056 2.00000 47 -19.1044 2.00000 48 -19.0708 2.00000 49 -19.0517 2.00000 50 -19.0432 2.00000 51 -19.0152 2.00000 52 -19.0116 2.00000 53 -19.0023 2.00000 54 -18.9739 2.00000 55 -18.9219 2.00000 56 -18.9102 2.00000 57 -18.8892 2.00000 58 -18.8832 2.00000 59 -18.8703 2.00000 60 -18.8578 2.00000 61 -18.8182 2.00000 62 -18.8040 2.00000 63 -13.5745 2.00000 64 -13.5744 2.00000 65 -13.0781 2.00000 66 -13.0775 2.00000 67 -12.9218 2.00000 68 -12.9212 2.00000 69 -12.7854 2.00000 70 -12.7852 2.00000 71 -11.5652 2.00000 72 -11.5647 2.00000 73 -11.5383 2.00000 74 -11.5375 2.00000 75 -11.5211 2.00000 76 -11.5208 2.00000 77 -11.3082 2.00000 78 -11.3081 2.00000 79 -11.2707 2.00000 80 -11.2695 2.00000 81 -11.2576 2.00000 82 -11.2568 2.00000 83 -11.1722 2.00000 84 -11.1719 2.00000 85 -11.1300 2.00000 86 -11.1299 2.00000 87 -11.0979 2.00000 88 -11.0977 2.00000 89 -11.0807 2.00000 90 -11.0803 2.00000 91 -11.0774 2.00000 92 -11.0772 2.00000 93 -11.0614 2.00000 94 -11.0613 2.00000 95 -9.3851 2.00000 96 -9.2788 2.00000 97 -9.1796 2.00000 98 -9.1519 2.00000 99 -9.0219 2.00000 100 -9.0098 2.00000 101 -8.9719 2.00000 102 -8.8205 2.00000 103 -8.1321 2.00000 104 -8.1158 2.00000 105 -7.8572 2.00000 106 -7.8497 2.00000 107 -7.8376 2.00000 108 -7.7812 2.00000 109 -7.6867 2.00000 110 -7.6659 2.00000 111 -7.6288 2.00000 112 -7.5897 2.00000 113 -7.5701 2.00000 114 -7.5239 2.00000 115 -7.4954 2.00000 116 -7.4906 2.00000 117 -7.4887 2.00000 118 -7.4411 2.00000 119 -7.3759 2.00000 120 -7.3450 2.00000 121 -7.2873 2.00000 122 -7.2432 2.00000 123 -7.1697 2.00000 124 -7.1535 2.00000 125 -7.0319 2.00000 126 -6.9213 2.00000 127 -6.9084 2.00000 128 -6.9065 2.00000 129 -6.7461 2.00000 130 -6.7232 2.00000 131 -6.6826 2.00000 132 -6.6386 2.00000 133 -6.5450 2.00000 134 -6.5377 2.00000 135 -6.5330 2.00000 136 -6.5086 2.00000 137 -6.3948 2.00000 138 -6.3512 2.00000 139 -6.3336 2.00000 140 -6.3112 2.00000 141 -6.3040 2.00000 142 -6.1998 2.00000 143 -6.1773 2.00000 144 -6.1740 2.00000 145 -6.0035 2.00000 146 -5.9828 2.00000 147 -5.8025 2.00000 148 -5.7813 2.00000 149 -5.4517 2.00000 150 -5.4476 2.00000 151 -5.3312 2.00000 152 -5.2681 2.00000 153 -5.2560 2.00000 154 -5.2386 2.00000 155 -4.9117 2.00000 156 -4.9096 2.00000 157 -4.7836 2.00000 158 -4.7106 2.00000 159 -4.6560 2.00000 160 -4.6001 2.00000 161 -4.5527 2.00000 162 -4.4503 2.00000 163 -4.4214 2.00000 164 -4.4081 2.00000 165 -4.1940 2.00000 166 -4.1420 2.00000 167 -4.1267 2.00000 168 -4.1036 2.00000 169 -3.8105 2.00000 170 -3.7789 2.00000 171 -3.7025 2.00000 172 -3.6148 2.00000 173 -3.5803 2.00000 174 -3.5371 2.00000 175 -3.5030 2.00000 176 -3.4792 2.00000 177 -3.4595 2.00000 178 -3.4428 2.00000 179 -3.4160 2.00000 180 -3.4014 2.00000 181 -3.3290 2.00000 182 -3.2456 2.00000 183 -3.2328 2.00000 184 -3.2080 2.00000 185 -3.1976 2.00000 186 -3.1943 2.00000 187 -3.1419 2.00000 188 -3.1402 2.00000 189 -3.1243 2.00000 190 -3.0802 2.00000 191 -3.0661 2.00000 192 -3.0563 2.00000 193 -3.0335 2.00000 194 -2.9450 2.00000 195 -2.9386 2.00000 196 -2.9305 2.00000 197 -2.8920 2.00000 198 -2.8424 2.00000 199 -2.8306 2.00000 200 -2.8222 2.00000 201 -2.7450 2.00000 202 -2.7345 2.00000 203 -2.6673 2.00000 204 -2.6627 2.00000 205 -2.6254 2.00000 206 -2.6225 2.00000 207 -2.5891 2.00000 208 -2.5803 2.00000 209 -2.4442 2.00000 210 -2.4172 2.00000 211 -2.3351 2.00000 212 -2.3310 2.00000 213 -2.3135 2.00000 214 -2.2605 2.00000 215 -2.2429 2.00000 216 -2.2199 2.00000 217 -2.1221 2.00000 218 -2.0945 2.00000 219 -2.0785 2.00000 220 -1.9883 2.00000 221 -1.8981 2.00000 222 -1.8792 2.00000 223 -1.8143 2.00000 224 -1.8071 2.00000 225 -1.7864 2.00000 226 -1.7760 2.00000 227 -1.7233 2.00000 228 -1.6950 2.00000 229 -1.6843 2.00000 230 -1.6718 2.00000 231 -1.6615 2.00000 232 -1.6407 2.00000 233 -1.6307 2.00000 234 -1.6047 2.00000 235 -1.5499 2.00000 236 -1.5445 2.00000 237 -1.4278 2.00000 238 -1.4021 2.00000 239 -1.3954 2.00000 240 -1.3470 2.00000 241 -1.3294 2.00000 242 -1.3173 2.00000 243 -1.2596 2.00000 244 -1.2427 2.00000 245 -1.2107 2.00000 246 -1.1483 2.00000 247 -1.1147 2.00000 248 -1.1028 2.00000 249 -1.0801 2.00000 250 -1.0739 2.00000 251 -1.0694 2.00000 252 -1.0477 2.00000 253 -1.0149 2.00000 254 -1.0019 2.00000 255 -0.9968 2.00000 256 -0.9700 2.00000 257 -0.9486 2.00000 258 -0.9390 2.00000 259 -0.9288 2.00000 260 -0.9213 2.00000 261 -0.8995 2.00000 262 -0.8898 2.00000 263 -0.8701 2.00000 264 -0.8617 2.00000 265 -0.8603 2.00000 266 -0.8287 2.00000 267 -0.8157 2.00000 268 -0.8130 2.00000 269 -0.7979 2.00000 270 -0.7843 2.00000 271 -0.7748 2.00000 272 -0.7731 2.00000 273 -0.7151 2.00000 274 -0.6965 2.00000 275 -0.6516 2.00000 276 -0.6143 2.00000 277 -0.6062 2.00000 278 -0.5551 2.00000 279 -0.4296 2.00000 280 -0.4219 2.00000 281 5.2596 0.00000 282 5.5671 0.00000 283 5.6682 0.00000 284 5.7522 0.00000 285 6.2729 0.00000 286 6.4420 0.00000 287 6.5760 0.00000 288 6.5845 0.00000 289 6.8291 0.00000 290 6.8558 0.00000 291 7.0384 0.00000 292 7.1180 0.00000 293 7.1338 0.00000 294 7.1824 0.00000 295 7.2281 0.00000 296 7.3133 0.00000 297 7.3260 0.00000 298 7.4172 0.00000 299 7.5002 0.00000 300 7.5416 0.00000 301 7.5472 0.00000 302 7.6172 0.00000 303 7.6364 0.00000 304 7.7495 0.00000 305 7.7531 0.00000 306 7.8040 0.00000 307 7.8755 0.00000 308 7.8977 0.00000 309 7.9096 0.00000 310 7.9442 0.00000 311 7.9445 0.00000 312 7.9719 0.00000 313 8.0129 0.00000 314 8.0692 0.00000 315 8.0907 0.00000 316 8.1240 0.00000 317 8.1319 0.00000 318 8.1783 0.00000 319 8.1884 0.00000 320 8.2429 0.00000 321 8.3278 0.00000 322 8.3645 0.00000 323 8.3983 0.00000 324 8.4410 0.00000 325 8.4472 0.00000 326 8.4594 0.00000 327 8.5202 0.00000 328 8.5269 0.00000 329 8.5791 0.00000 330 8.5865 0.00000 331 8.6452 0.00000 332 8.6569 0.00000 333 8.6905 0.00000 334 8.7388 0.00000 335 8.7567 0.00000 336 8.7931 0.00000 337 8.8146 0.00000 338 8.8296 0.00000 339 8.8749 0.00000 340 8.8813 0.00000 341 8.9196 0.00000 342 8.9465 0.00000 343 9.0347 0.00000 344 9.0351 0.00000 345 9.0651 0.00000 346 9.0675 0.00000 347 9.0876 0.00000 348 9.1106 0.00000 349 9.1490 0.00000 350 9.2195 0.00000 351 9.2295 0.00000 352 9.2444 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0416 2.00000 2 -28.0416 2.00000 3 -27.7662 2.00000 4 -27.7661 2.00000 5 -27.5816 2.00000 6 -27.5815 2.00000 7 -27.5748 2.00000 8 -27.5747 2.00000 9 -23.4173 2.00000 10 -23.4110 2.00000 11 -23.3521 2.00000 12 -23.3457 2.00000 13 -23.1831 2.00000 14 -23.1728 2.00000 15 -23.1208 2.00000 16 -23.1166 2.00000 17 -20.3015 2.00000 18 -20.2984 2.00000 19 -19.9692 2.00000 20 -19.9567 2.00000 21 -19.8285 2.00000 22 -19.8015 2.00000 23 -19.7830 2.00000 24 -19.7665 2.00000 25 -19.7475 2.00000 26 -19.7149 2.00000 27 -19.7101 2.00000 28 -19.6881 2.00000 29 -19.5790 2.00000 30 -19.5778 2.00000 31 -19.5449 2.00000 32 -19.5310 2.00000 33 -19.5205 2.00000 34 -19.5182 2.00000 35 -19.4637 2.00000 36 -19.3928 2.00000 37 -19.3108 2.00000 38 -19.2691 2.00000 39 -19.2278 2.00000 40 -19.2275 2.00000 41 -19.1911 2.00000 42 -19.1578 2.00000 43 -19.1196 2.00000 44 -19.1162 2.00000 45 -19.1110 2.00000 46 -19.1070 2.00000 47 -19.1010 2.00000 48 -19.0785 2.00000 49 -19.0419 2.00000 50 -19.0412 2.00000 51 -19.0235 2.00000 52 -19.0115 2.00000 53 -19.0009 2.00000 54 -18.9737 2.00000 55 -18.9232 2.00000 56 -18.9111 2.00000 57 -18.8858 2.00000 58 -18.8843 2.00000 59 -18.8701 2.00000 60 -18.8588 2.00000 61 -18.8186 2.00000 62 -18.8036 2.00000 63 -13.5748 2.00000 64 -13.5742 2.00000 65 -13.0779 2.00000 66 -13.0776 2.00000 67 -12.9222 2.00000 68 -12.9206 2.00000 69 -12.7871 2.00000 70 -12.7834 2.00000 71 -11.5652 2.00000 72 -11.5649 2.00000 73 -11.5394 2.00000 74 -11.5364 2.00000 75 -11.5211 2.00000 76 -11.5209 2.00000 77 -11.3087 2.00000 78 -11.3077 2.00000 79 -11.2709 2.00000 80 -11.2689 2.00000 81 -11.2576 2.00000 82 -11.2575 2.00000 83 -11.1764 2.00000 84 -11.1669 2.00000 85 -11.1326 2.00000 86 -11.1285 2.00000 87 -11.0995 2.00000 88 -11.0960 2.00000 89 -11.0807 2.00000 90 -11.0797 2.00000 91 -11.0796 2.00000 92 -11.0755 2.00000 93 -11.0621 2.00000 94 -11.0605 2.00000 95 -9.3875 2.00000 96 -9.2697 2.00000 97 -9.1717 2.00000 98 -9.1445 2.00000 99 -9.0516 2.00000 100 -9.0201 2.00000 101 -8.9576 2.00000 102 -8.8158 2.00000 103 -8.1334 2.00000 104 -8.1171 2.00000 105 -7.8568 2.00000 106 -7.8454 2.00000 107 -7.8435 2.00000 108 -7.7668 2.00000 109 -7.6903 2.00000 110 -7.6541 2.00000 111 -7.6321 2.00000 112 -7.6316 2.00000 113 -7.5387 2.00000 114 -7.5262 2.00000 115 -7.5060 2.00000 116 -7.4972 2.00000 117 -7.4899 2.00000 118 -7.4304 2.00000 119 -7.3653 2.00000 120 -7.3432 2.00000 121 -7.2816 2.00000 122 -7.2180 2.00000 123 -7.2127 2.00000 124 -7.1704 2.00000 125 -7.0266 2.00000 126 -6.9072 2.00000 127 -6.8881 2.00000 128 -6.8877 2.00000 129 -6.7549 2.00000 130 -6.7429 2.00000 131 -6.7204 2.00000 132 -6.5889 2.00000 133 -6.5871 2.00000 134 -6.5720 2.00000 135 -6.5067 2.00000 136 -6.4938 2.00000 137 -6.3949 2.00000 138 -6.3366 2.00000 139 -6.3238 2.00000 140 -6.3080 2.00000 141 -6.3023 2.00000 142 -6.2170 2.00000 143 -6.2010 2.00000 144 -6.1475 2.00000 145 -6.0199 2.00000 146 -5.9630 2.00000 147 -5.7957 2.00000 148 -5.7931 2.00000 149 -5.4450 2.00000 150 -5.4258 2.00000 151 -5.3324 2.00000 152 -5.3127 2.00000 153 -5.2602 2.00000 154 -5.2073 2.00000 155 -4.9420 2.00000 156 -4.8929 2.00000 157 -4.7751 2.00000 158 -4.7386 2.00000 159 -4.6512 2.00000 160 -4.5711 2.00000 161 -4.5339 2.00000 162 -4.4615 2.00000 163 -4.4540 2.00000 164 -4.4048 2.00000 165 -4.1821 2.00000 166 -4.1530 2.00000 167 -4.1243 2.00000 168 -4.1113 2.00000 169 -3.8050 2.00000 170 -3.7780 2.00000 171 -3.7069 2.00000 172 -3.6338 2.00000 173 -3.5616 2.00000 174 -3.5254 2.00000 175 -3.4894 2.00000 176 -3.4792 2.00000 177 -3.4595 2.00000 178 -3.4460 2.00000 179 -3.4301 2.00000 180 -3.4009 2.00000 181 -3.2901 2.00000 182 -3.2800 2.00000 183 -3.2634 2.00000 184 -3.2058 2.00000 185 -3.2024 2.00000 186 -3.1495 2.00000 187 -3.1338 2.00000 188 -3.1082 2.00000 189 -3.0950 2.00000 190 -3.0910 2.00000 191 -3.0747 2.00000 192 -3.0644 2.00000 193 -3.0501 2.00000 194 -2.9905 2.00000 195 -2.9712 2.00000 196 -2.9188 2.00000 197 -2.8765 2.00000 198 -2.8490 2.00000 199 -2.8180 2.00000 200 -2.8157 2.00000 201 -2.7304 2.00000 202 -2.6940 2.00000 203 -2.6884 2.00000 204 -2.6633 2.00000 205 -2.6417 2.00000 206 -2.6096 2.00000 207 -2.5730 2.00000 208 -2.5611 2.00000 209 -2.4972 2.00000 210 -2.4245 2.00000 211 -2.3537 2.00000 212 -2.3184 2.00000 213 -2.3021 2.00000 214 -2.2479 2.00000 215 -2.2356 2.00000 216 -2.2241 2.00000 217 -2.1256 2.00000 218 -2.0915 2.00000 219 -2.0891 2.00000 220 -1.9929 2.00000 221 -1.9042 2.00000 222 -1.8862 2.00000 223 -1.8340 2.00000 224 -1.8056 2.00000 225 -1.7973 2.00000 226 -1.7654 2.00000 227 -1.7139 2.00000 228 -1.7015 2.00000 229 -1.6946 2.00000 230 -1.6720 2.00000 231 -1.6601 2.00000 232 -1.6328 2.00000 233 -1.6095 2.00000 234 -1.6038 2.00000 235 -1.5531 2.00000 236 -1.5235 2.00000 237 -1.4262 2.00000 238 -1.4210 2.00000 239 -1.3807 2.00000 240 -1.3436 2.00000 241 -1.3366 2.00000 242 -1.3095 2.00000 243 -1.3057 2.00000 244 -1.2769 2.00000 245 -1.1876 2.00000 246 -1.1439 2.00000 247 -1.1209 2.00000 248 -1.1064 2.00000 249 -1.0883 2.00000 250 -1.0635 2.00000 251 -1.0453 2.00000 252 -1.0331 2.00000 253 -1.0130 2.00000 254 -0.9715 2.00000 255 -0.9691 2.00000 256 -0.9679 2.00000 257 -0.9507 2.00000 258 -0.9271 2.00000 259 -0.9239 2.00000 260 -0.9196 2.00000 261 -0.9190 2.00000 262 -0.9139 2.00000 263 -0.9112 2.00000 264 -0.8582 2.00000 265 -0.8460 2.00000 266 -0.8321 2.00000 267 -0.8298 2.00000 268 -0.8035 2.00000 269 -0.7883 2.00000 270 -0.7861 2.00000 271 -0.7772 2.00000 272 -0.7645 2.00000 273 -0.7285 2.00000 274 -0.6997 2.00000 275 -0.6601 2.00000 276 -0.6282 2.00000 277 -0.6006 2.00000 278 -0.5445 2.00000 279 -0.4282 2.00000 280 -0.4171 2.00000 281 5.3450 0.00000 282 5.5804 0.00000 283 5.7751 0.00000 284 5.8575 0.00000 285 5.9255 0.00000 286 6.2079 0.00000 287 6.5054 0.00000 288 6.6759 0.00000 289 6.7725 0.00000 290 6.8624 0.00000 291 7.1351 0.00000 292 7.1502 0.00000 293 7.2229 0.00000 294 7.2271 0.00000 295 7.2903 0.00000 296 7.2953 0.00000 297 7.3595 0.00000 298 7.4399 0.00000 299 7.4743 0.00000 300 7.5271 0.00000 301 7.5708 0.00000 302 7.6987 0.00000 303 7.7535 0.00000 304 7.7634 0.00000 305 7.7729 0.00000 306 7.8001 0.00000 307 7.8002 0.00000 308 7.8585 0.00000 309 7.8720 0.00000 310 7.9641 0.00000 311 8.0281 0.00000 312 8.0378 0.00000 313 8.0478 0.00000 314 8.0927 0.00000 315 8.0952 0.00000 316 8.1024 0.00000 317 8.1414 0.00000 318 8.1987 0.00000 319 8.2375 0.00000 320 8.2396 0.00000 321 8.2613 0.00000 322 8.2667 0.00000 323 8.2865 0.00000 324 8.3260 0.00000 325 8.4293 0.00000 326 8.4482 0.00000 327 8.4626 0.00000 328 8.5718 0.00000 329 8.6112 0.00000 330 8.6151 0.00000 331 8.6185 0.00000 332 8.6681 0.00000 333 8.6741 0.00000 334 8.7005 0.00000 335 8.7060 0.00000 336 8.7679 0.00000 337 8.8069 0.00000 338 8.8079 0.00000 339 8.8116 0.00000 340 8.8515 0.00000 341 8.9256 0.00000 342 8.9337 0.00000 343 9.0220 0.00000 344 9.0509 0.00000 345 9.0538 0.00000 346 9.1109 0.00000 347 9.1452 0.00000 348 9.1763 0.00000 349 9.2048 0.00000 350 9.2359 0.00000 351 9.2725 0.00000 352 9.3225 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.720 0.139 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 0.139 -2.152 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.739 -0.000 -0.000 -16.493 -0.000 -0.000 -0.001 -0.001 -0.000 -16.743 0.001 -0.000 -16.497 0.001 -0.002 -0.003 -0.000 0.001 -16.743 -0.000 0.001 -16.496 -0.000 -0.000 -16.493 -0.000 -0.000 -16.243 -0.000 -0.000 -0.001 -0.001 -0.000 -16.497 0.001 -0.000 -16.247 0.001 -0.002 -0.003 -0.000 0.001 -16.496 -0.000 0.001 -16.247 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.014 -0.041 0.000 0.014 0.042 0.000 0.000 0.001 -0.001 0.001 -0.006 0.218 0.000 0.067 0.069 0.000 -0.059 -0.046 0.000 0.000 0.001 -0.001 -0.002 0.000 0.000 3.436 0.000 0.000 -1.396 0.000 0.000 0.041 0.004 0.000 0.000 0.000 -0.014 0.067 0.000 3.224 -0.008 0.000 -1.229 0.016 0.000 0.000 0.034 -0.011 -0.006 -0.041 0.069 0.000 -0.008 3.210 0.000 0.016 -1.210 0.000 0.000 -0.028 -0.015 0.004 0.000 0.000 -1.396 0.000 0.000 1.368 0.000 0.000 -0.032 -0.004 0.000 0.000 0.000 0.014 -0.059 0.000 -1.229 0.016 0.000 1.243 -0.023 0.000 0.000 -0.028 0.013 0.005 0.042 -0.046 0.000 0.016 -1.210 0.000 -0.023 1.220 0.000 0.000 0.022 0.014 -0.000 0.000 0.000 0.041 0.000 0.000 -0.032 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.004 0.000 0.000 -0.004 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.034 -0.028 0.000 -0.028 0.022 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.001 0.000 -0.011 -0.015 0.000 0.013 0.014 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.006 0.004 0.000 0.005 -0.000 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2976033 Edisp (eV): -12.44823 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1152.36306 1152.36306 1152.36306 Ewald -5258.85148 -8051.64851 -7652.24570 -0.00000 0.00000 405.34438 Hartree 5872.32157 3983.55251 4233.24423 0.00003 0.00000 354.06120 E(xc) -2508.97511 -2514.10698 -2512.31229 0.00016 0.00002 0.77886 Local -8869.07231 -4383.50332 -4933.33290 0.00163 0.00001 -774.58984 n-local -687.41768 -695.60688 -694.41408 -0.01307 -0.00046 -2.18266 augment 156.09408 168.31484 160.86348 -0.00098 0.00005 2.07085 Kinetic 10154.55947 10355.34988 10259.55536 0.06372 0.00436 15.11239 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.32232 -13.98289 -13.80188 -0.00000 0.00000 0.46805 ------------------------------------------------------------------------------------- Total -2.30071 0.73171 -0.08071 0.00000 0.00000 1.06323 in kB -2.46001 0.78238 -0.08630 0.00000 0.00000 1.13685 external pressure = -0.59 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1498.43 direct lattice vectors reciprocal lattice vectors 19.622706523 0.000000000 -0.152323074 0.050998142 -0.061924393 0.004737120 9.811353262 8.074362533 -0.076161537 0.000000000 0.123848786 0.000000000 -0.879107496 0.000000000 9.464156792 0.000820801 0.000000000 0.105738059 length of vectors 19.623297725 12.706840037 9.504898409 0.080360944 0.123848786 0.105741245 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.136E+03 -.175E-05 0.629E+02 0.135E+03 -.125E-11 -.633E+02 0.100E+01 0.136E-19 0.390E+00 0.727E-03 0.298E-06 0.816E-03 0.136E+03 0.175E-05 -.629E+02 -.135E+03 0.288E-11 0.633E+02 -.100E+01 -.136E-19 -.390E+00 -.727E-03 -.298E-06 -.816E-03 -.142E+03 0.247E-05 0.812E+02 0.141E+03 0.916E-11 -.811E+02 0.694E+00 0.000E+00 -.195E+00 -.131E-01 -.453E-06 -.320E-02 0.142E+03 -.247E-05 -.812E+02 -.141E+03 -.827E-11 0.811E+02 -.694E+00 0.000E+00 0.195E+00 0.131E-01 0.453E-06 0.320E-02 -.249E+02 -.755E+02 -.700E+02 0.244E+02 0.748E+02 0.703E+02 0.458E+00 0.626E+00 -.272E+00 -.100E-02 -.435E-02 -.209E-02 0.249E+02 -.755E+02 0.700E+02 -.244E+02 0.748E+02 -.703E+02 -.458E+00 0.626E+00 0.272E+00 0.100E-02 -.435E-02 0.209E-02 0.249E+02 0.755E+02 0.700E+02 -.244E+02 -.748E+02 -.703E+02 -.458E+00 -.626E+00 0.272E+00 0.100E-02 0.435E-02 0.209E-02 -.249E+02 0.755E+02 -.700E+02 0.244E+02 -.748E+02 0.703E+02 0.458E+00 -.626E+00 -.272E+00 -.100E-02 0.435E-02 -.209E-02 -.505E-12 0.277E-13 -.243E-11 0.300E-12 -.643E-13 -.362E-12 0.724E-24 0.000E+00 0.414E-24 0.375E-12 0.830E-12 0.628E-12 -.178E-13 0.468E-13 0.169E-13 0.297E-12 0.939E-13 -.727E-14 0.129E-25 0.000E+00 0.000E+00 -.499E-12 -.593E-12 0.103E-12 -.269E-13 -.313E-13 -.456E-14 -.104E-12 -.172E-12 -.141E-12 -.186E-23 0.000E+00 0.000E+00 0.617E-12 0.746E-13 0.410E-12 -.539E-12 -.423E-12 0.199E-11 -.124E-12 0.305E-12 0.497E-12 0.145E-23 0.000E+00 0.165E-23 -.634E-12 -.258E-12 0.169E-12 0.252E+01 0.168E+01 0.201E+01 -.253E+01 -.139E+01 -.224E+01 0.333E-01 -.190E+00 0.214E+00 -.135E-04 -.192E-02 0.241E-03 -.252E+01 0.168E+01 -.201E+01 0.253E+01 -.139E+01 0.224E+01 -.333E-01 -.190E+00 -.214E+00 0.134E-04 -.192E-02 -.241E-03 -.252E+01 -.168E+01 -.201E+01 0.253E+01 0.139E+01 0.224E+01 -.333E-01 0.190E+00 -.214E+00 0.135E-04 0.192E-02 -.241E-03 0.252E+01 -.168E+01 0.201E+01 -.253E+01 0.139E+01 -.224E+01 0.333E-01 0.190E+00 0.214E+00 -.134E-04 0.192E-02 0.241E-03 -.522E+02 0.218E+01 -.576E+01 0.510E+02 -.417E+01 0.554E+01 0.130E+01 0.199E+01 0.278E+00 -.239E-02 -.362E-02 -.133E-02 0.522E+02 0.218E+01 0.576E+01 -.510E+02 -.417E+01 -.554E+01 -.130E+01 0.199E+01 -.278E+00 0.239E-02 -.362E-02 0.133E-02 0.522E+02 -.218E+01 0.576E+01 -.510E+02 0.417E+01 -.554E+01 -.130E+01 -.199E+01 -.278E+00 0.239E-02 0.362E-02 0.133E-02 -.522E+02 -.218E+01 -.576E+01 0.510E+02 0.417E+01 0.554E+01 0.130E+01 -.199E+01 0.278E+00 -.239E-02 0.362E-02 -.133E-02 0.495E+02 -.551E+01 0.210E+01 -.519E+02 0.708E+01 -.150E+01 0.231E+01 -.149E+01 -.735E+00 0.564E-02 -.443E-02 0.128E-02 -.495E+02 -.551E+01 -.210E+01 0.519E+02 0.708E+01 0.150E+01 -.231E+01 -.149E+01 0.735E+00 -.564E-02 -.443E-02 -.128E-02 -.495E+02 0.551E+01 -.210E+01 0.519E+02 -.708E+01 0.150E+01 -.231E+01 0.149E+01 0.735E+00 -.564E-02 0.443E-02 -.128E-02 0.495E+02 0.551E+01 0.210E+01 -.519E+02 -.708E+01 -.150E+01 0.231E+01 0.149E+01 -.735E+00 0.564E-02 0.443E-02 0.128E-02 -.417E+01 0.274E-05 -.525E+02 0.387E+01 0.147E-11 0.528E+02 0.290E+00 0.000E+00 -.244E+00 -.669E-02 -.233E-06 -.225E-03 0.417E+01 -.274E-05 0.525E+02 -.387E+01 -.955E-12 -.528E+02 -.290E+00 0.000E+00 0.244E+00 0.669E-02 0.233E-06 0.225E-03 0.996E+01 -.140E-05 0.511E+02 -.997E+01 -.322E-11 -.515E+02 -.217E-01 0.000E+00 0.415E+00 -.635E-02 -.258E-06 0.476E-03 -.996E+01 0.140E-05 -.511E+02 0.997E+01 0.247E-11 0.515E+02 0.217E-01 0.000E+00 -.415E+00 0.635E-02 0.258E-06 -.476E-03 0.227E+02 -.807E+02 0.309E+02 -.229E+02 0.809E+02 -.313E+02 0.155E+00 -.144E+00 0.410E+00 0.769E-03 -.210E-02 0.201E-02 -.227E+02 -.807E+02 -.309E+02 0.229E+02 0.809E+02 0.313E+02 -.155E+00 -.144E+00 -.410E+00 -.769E-03 -.210E-02 -.201E-02 -.227E+02 0.807E+02 -.309E+02 0.229E+02 -.809E+02 0.313E+02 -.155E+00 0.144E+00 -.410E+00 -.769E-03 0.210E-02 -.201E-02 0.227E+02 0.807E+02 0.309E+02 -.229E+02 -.809E+02 -.313E+02 0.155E+00 0.144E+00 0.410E+00 0.769E-03 0.210E-02 0.201E-02 0.250E+02 -.209E+03 0.110E+03 -.360E+02 0.244E+03 -.132E+03 0.111E+02 -.346E+02 0.218E+02 -.405E-02 -.490E-02 0.124E-02 -.250E+02 -.209E+03 -.110E+03 0.360E+02 0.244E+03 0.132E+03 -.111E+02 -.346E+02 -.218E+02 0.405E-02 -.490E-02 -.124E-02 -.250E+02 0.209E+03 -.110E+03 0.360E+02 -.244E+03 0.132E+03 -.111E+02 0.346E+02 -.218E+02 0.405E-02 0.490E-02 -.124E-02 0.250E+02 0.209E+03 0.110E+03 -.360E+02 -.244E+03 -.132E+03 0.111E+02 0.346E+02 0.218E+02 -.405E-02 0.490E-02 0.124E-02 0.134E+02 0.219E+03 0.113E+03 -.219E+02 -.255E+03 -.136E+03 0.851E+01 0.363E+02 0.237E+02 -.346E-02 -.586E-02 0.118E-03 -.134E+02 0.219E+03 -.113E+03 0.219E+02 -.255E+03 0.136E+03 -.851E+01 0.363E+02 -.237E+02 0.346E-02 -.586E-02 -.117E-03 -.134E+02 -.219E+03 -.113E+03 0.219E+02 0.255E+03 0.136E+03 -.851E+01 -.363E+02 -.237E+02 0.346E-02 0.586E-02 -.118E-03 0.134E+02 -.219E+03 0.113E+03 -.219E+02 0.255E+03 -.136E+03 0.851E+01 -.363E+02 0.237E+02 -.346E-02 0.586E-02 0.117E-03 0.347E+02 0.242E+02 -.230E+03 -.477E+02 -.274E+02 0.271E+03 0.131E+02 0.320E+01 -.406E+02 -.225E-02 -.546E-02 -.161E-02 -.347E+02 0.242E+02 0.230E+03 0.477E+02 -.274E+02 -.271E+03 -.131E+02 0.320E+01 0.406E+02 0.225E-02 -.546E-02 0.161E-02 -.347E+02 -.242E+02 0.230E+03 0.477E+02 0.274E+02 -.271E+03 -.131E+02 -.320E+01 0.406E+02 0.225E-02 0.546E-02 0.161E-02 0.347E+02 -.242E+02 -.230E+03 -.477E+02 0.274E+02 0.271E+03 0.131E+02 -.320E+01 -.406E+02 -.225E-02 0.546E-02 -.161E-02 -.994E+01 -.204E+03 0.968E+02 0.141E+01 0.239E+03 -.113E+03 0.855E+01 -.347E+02 0.164E+02 -.647E-03 -.329E-02 -.150E-02 0.994E+01 -.204E+03 -.968E+02 -.141E+01 0.239E+03 0.113E+03 -.855E+01 -.347E+02 -.164E+02 0.647E-03 -.329E-02 0.150E-02 0.994E+01 0.204E+03 -.968E+02 -.141E+01 -.239E+03 0.113E+03 -.855E+01 0.347E+02 -.164E+02 0.647E-03 0.329E-02 0.150E-02 -.994E+01 0.204E+03 0.968E+02 0.141E+01 -.239E+03 -.113E+03 0.855E+01 0.347E+02 0.164E+02 -.647E-03 0.329E-02 -.150E-02 0.148E+02 0.194E+03 0.959E+02 -.239E+02 -.227E+03 -.111E+03 0.906E+01 0.331E+02 0.149E+02 -.359E-02 -.327E-02 -.149E-02 -.148E+02 0.194E+03 -.959E+02 0.239E+02 -.227E+03 0.111E+03 -.906E+01 0.331E+02 -.149E+02 0.359E-02 -.327E-02 0.149E-02 -.148E+02 -.194E+03 -.959E+02 0.239E+02 0.227E+03 0.111E+03 -.906E+01 -.331E+02 -.149E+02 0.359E-02 0.327E-02 0.149E-02 0.148E+02 -.194E+03 0.959E+02 -.239E+02 0.227E+03 -.111E+03 0.906E+01 -.331E+02 0.149E+02 -.359E-02 0.327E-02 -.149E-02 0.254E+02 -.295E+02 -.203E+03 -.368E+02 0.341E+02 0.241E+03 0.114E+02 -.471E+01 -.377E+02 -.475E-02 -.384E-02 0.482E-03 -.254E+02 -.295E+02 0.203E+03 0.368E+02 0.341E+02 -.241E+03 -.114E+02 -.471E+01 0.377E+02 0.475E-02 -.384E-02 -.482E-03 -.254E+02 0.295E+02 0.203E+03 0.368E+02 -.341E+02 -.241E+03 -.114E+02 0.471E+01 0.377E+02 0.475E-02 0.384E-02 -.482E-03 0.254E+02 0.295E+02 -.203E+03 -.368E+02 -.341E+02 0.241E+03 0.114E+02 0.471E+01 -.377E+02 -.475E-02 0.384E-02 0.482E-03 -.244E+03 -.510E+02 -.675E+01 0.284E+03 0.579E+02 0.107E+02 -.401E+02 -.693E+01 -.395E+01 -.257E-02 -.187E-02 -.107E-02 0.244E+03 -.510E+02 0.675E+01 -.284E+03 0.579E+02 -.107E+02 0.401E+02 -.693E+01 0.395E+01 0.257E-02 -.187E-02 0.107E-02 0.244E+03 0.510E+02 0.675E+01 -.284E+03 -.579E+02 -.107E+02 0.401E+02 0.693E+01 0.395E+01 0.257E-02 0.187E-02 0.107E-02 -.244E+03 0.510E+02 -.675E+01 0.284E+03 -.579E+02 0.107E+02 -.401E+02 0.693E+01 -.395E+01 -.257E-02 0.187E-02 -.107E-02 -.272E+03 0.144E+02 0.112E+02 0.319E+03 -.159E+02 -.114E+02 -.469E+02 0.146E+01 0.145E+00 -.579E-02 -.224E-02 -.140E-02 0.272E+03 0.144E+02 -.112E+02 -.319E+03 -.159E+02 0.114E+02 0.469E+02 0.146E+01 -.145E+00 0.579E-02 -.224E-02 0.140E-02 0.272E+03 -.144E+02 -.112E+02 -.319E+03 0.159E+02 0.114E+02 0.469E+02 -.146E+01 -.145E+00 0.579E-02 0.224E-02 0.140E-02 -.272E+03 -.144E+02 0.112E+02 0.319E+03 0.159E+02 -.114E+02 -.469E+02 -.146E+01 0.145E+00 -.579E-02 0.224E-02 -.140E-02 0.105E+02 0.120E-04 -.102E+03 -.355E+02 0.332E-11 0.746E+02 0.251E+02 0.000E+00 0.272E+02 -.169E-03 -.340E-06 -.517E-02 -.105E+02 -.120E-04 0.102E+03 0.355E+02 -.277E-11 -.746E+02 -.251E+02 0.000E+00 -.272E+02 0.169E-03 0.340E-06 0.517E-02 0.786E+01 -.187E-06 -.108E+03 -.141E+02 -.746E-11 0.745E+02 0.623E+01 0.271E-19 0.333E+02 0.399E-02 -.250E-06 -.757E-02 -.786E+01 0.187E-06 0.108E+03 0.141E+02 0.701E-11 -.745E+02 -.623E+01 -.271E-19 -.333E+02 -.399E-02 0.250E-06 0.757E-02 0.211E+02 0.577E+02 -.592E+01 -.253E+02 -.234E+02 -.141E+01 0.413E+01 -.343E+02 0.718E+01 -.321E-02 -.202E-02 -.436E-03 -.211E+02 0.577E+02 0.592E+01 0.253E+02 -.234E+02 0.141E+01 -.413E+01 -.343E+02 -.718E+01 0.321E-02 -.202E-02 0.436E-03 -.211E+02 -.577E+02 0.592E+01 0.253E+02 0.234E+02 0.141E+01 -.413E+01 0.343E+02 -.718E+01 0.321E-02 0.202E-02 0.436E-03 0.211E+02 -.577E+02 -.592E+01 -.253E+02 0.234E+02 -.141E+01 0.413E+01 0.343E+02 0.718E+01 -.321E-02 0.202E-02 -.436E-03 0.928E+01 -.998E+02 0.158E+03 -.392E+02 0.877E+02 -.183E+03 0.299E+02 0.121E+02 0.244E+02 0.154E-02 -.696E-02 0.370E-02 -.928E+01 -.998E+02 -.158E+03 0.392E+02 0.877E+02 0.183E+03 -.299E+02 0.121E+02 -.244E+02 -.154E-02 -.696E-02 -.370E-02 -.928E+01 0.998E+02 -.158E+03 0.392E+02 -.877E+02 0.183E+03 -.299E+02 -.121E+02 -.244E+02 -.154E-02 0.696E-02 -.370E-02 0.928E+01 0.998E+02 0.158E+03 -.392E+02 -.877E+02 -.183E+03 0.299E+02 -.121E+02 0.244E+02 0.154E-02 0.696E-02 0.370E-02 -.135E+02 0.644E+02 0.118E+03 -.586E+01 -.350E+02 -.133E+03 0.193E+02 -.295E+02 0.149E+02 0.171E-02 -.227E-02 -.135E-02 0.135E+02 0.644E+02 -.118E+03 0.586E+01 -.350E+02 0.133E+03 -.193E+02 -.295E+02 -.149E+02 -.171E-02 -.227E-02 0.135E-02 0.135E+02 -.644E+02 -.118E+03 0.586E+01 0.350E+02 0.133E+03 -.193E+02 0.295E+02 -.149E+02 -.171E-02 0.227E-02 0.135E-02 -.135E+02 -.644E+02 0.118E+03 -.586E+01 0.350E+02 -.133E+03 0.193E+02 0.295E+02 0.149E+02 0.171E-02 0.227E-02 -.135E-02 -.195E+02 0.301E+02 -.348E+02 0.383E+02 -.726E+01 0.485E+02 -.188E+02 -.229E+02 -.137E+02 -.377E-02 -.107E-02 -.392E-03 0.195E+02 0.301E+02 0.348E+02 -.383E+02 -.726E+01 -.485E+02 0.188E+02 -.229E+02 0.137E+02 0.377E-02 -.106E-02 0.392E-03 0.195E+02 -.301E+02 0.348E+02 -.383E+02 0.726E+01 -.485E+02 0.188E+02 0.229E+02 0.137E+02 0.377E-02 0.107E-02 0.392E-03 -.195E+02 -.301E+02 -.348E+02 0.383E+02 0.726E+01 0.485E+02 -.188E+02 0.229E+02 -.137E+02 -.377E-02 0.106E-02 -.392E-03 0.346E+02 0.891E-05 -.580E+02 -.624E+02 -.110E-10 0.356E+02 0.278E+02 0.271E-19 0.223E+02 0.218E-02 0.977E-07 -.512E-03 -.346E+02 -.891E-05 0.580E+02 0.624E+02 0.115E-10 -.356E+02 -.278E+02 -.271E-19 -.223E+02 -.218E-02 -.977E-07 0.512E-03 -.720E+02 0.697E-05 -.110E+02 0.795E+02 -.218E-13 0.101E+02 -.759E+01 0.000E+00 0.941E+00 -.128E-02 -.484E-07 -.482E-03 0.720E+02 -.697E-05 0.110E+02 -.795E+02 0.122E-12 -.101E+02 0.759E+01 0.000E+00 -.941E+00 0.128E-02 0.484E-07 0.482E-03 0.485E+01 0.171E-05 -.961E+02 -.573E+01 0.274E-12 0.104E+03 0.816E+00 0.000E+00 -.821E+01 -.572E-03 -.415E-07 -.153E-03 -.485E+01 -.171E-05 0.961E+02 0.573E+01 -.228E-12 -.104E+03 -.816E+00 0.000E+00 0.821E+01 0.572E-03 0.415E-07 0.153E-03 -.532E+02 0.276E-06 -.349E+02 0.600E+02 -.178E-11 0.374E+02 -.673E+01 0.000E+00 -.246E+01 -.167E-03 -.285E-07 -.792E-03 0.532E+02 -.276E-06 0.349E+02 -.600E+02 0.172E-11 -.374E+02 0.673E+01 0.000E+00 0.246E+01 0.167E-03 0.285E-07 0.792E-03 0.450E+02 -.813E-06 -.923E+02 -.497E+02 -.180E-11 0.992E+02 0.461E+01 0.169E-20 -.696E+01 -.347E-03 -.144E-07 -.163E-03 -.450E+02 0.813E-06 0.923E+02 0.497E+02 0.171E-11 -.992E+02 -.461E+01 -.169E-20 0.696E+01 0.347E-03 0.144E-07 0.163E-03 -.375E+02 0.319E+02 -.462E+02 0.422E+02 -.344E+02 0.513E+02 -.460E+01 0.233E+01 -.499E+01 -.611E-03 -.515E-04 -.344E-03 0.375E+02 0.319E+02 0.462E+02 -.422E+02 -.344E+02 -.513E+02 0.460E+01 0.233E+01 0.499E+01 0.611E-03 -.514E-04 0.344E-03 0.375E+02 -.319E+02 0.462E+02 -.422E+02 0.344E+02 -.513E+02 0.460E+01 -.233E+01 0.499E+01 0.611E-03 0.515E-04 0.344E-03 -.375E+02 -.319E+02 -.462E+02 0.422E+02 0.344E+02 0.513E+02 -.460E+01 -.233E+01 -.499E+01 -.611E-03 0.514E-04 -.344E-03 0.435E+02 0.662E+02 0.218E+02 -.480E+02 -.723E+02 -.242E+02 0.455E+01 0.605E+01 0.235E+01 -.991E-03 -.368E-03 -.539E-04 -.435E+02 0.662E+02 -.218E+02 0.480E+02 -.723E+02 0.242E+02 -.455E+01 0.605E+01 -.235E+01 0.991E-03 -.368E-03 0.539E-04 -.435E+02 -.662E+02 -.218E+02 0.480E+02 0.723E+02 0.242E+02 -.455E+01 -.605E+01 -.235E+01 0.991E-03 0.368E-03 0.539E-04 0.435E+02 -.662E+02 0.218E+02 -.480E+02 0.723E+02 -.242E+02 0.455E+01 -.605E+01 0.235E+01 -.991E-03 0.368E-03 -.539E-04 -.675E+02 -.210E+02 0.356E+02 0.748E+02 0.211E+02 -.378E+02 -.732E+01 -.791E-01 0.224E+01 -.335E-03 -.930E-03 0.397E-03 0.675E+02 -.210E+02 -.356E+02 -.748E+02 0.211E+02 0.378E+02 0.732E+01 -.791E-01 -.224E+01 0.335E-03 -.930E-03 -.397E-03 0.675E+02 0.210E+02 -.356E+02 -.748E+02 -.211E+02 0.378E+02 0.732E+01 0.791E-01 -.224E+01 0.335E-03 0.930E-03 -.397E-03 -.675E+02 0.210E+02 0.356E+02 0.748E+02 -.211E+02 -.378E+02 -.732E+01 0.791E-01 0.224E+01 -.335E-03 0.930E-03 0.397E-03 -.361E+01 -.487E+02 -.260E+02 0.325E+01 0.528E+02 0.327E+02 0.491E+00 -.420E+01 -.679E+01 0.189E-03 -.102E-02 0.401E-03 0.361E+01 -.487E+02 0.260E+02 -.325E+01 0.528E+02 -.327E+02 -.491E+00 -.420E+01 0.679E+01 -.189E-03 -.102E-02 -.401E-03 0.361E+01 0.487E+02 0.260E+02 -.325E+01 -.528E+02 -.327E+02 -.491E+00 0.420E+01 0.679E+01 -.189E-03 0.102E-02 -.401E-03 -.361E+01 0.487E+02 -.260E+02 0.325E+01 -.528E+02 0.327E+02 0.491E+00 0.420E+01 -.679E+01 0.189E-03 0.102E-02 0.401E-03 -.640E+02 0.400E+02 0.424E+02 0.706E+02 -.431E+02 -.457E+02 -.671E+01 0.305E+01 0.338E+01 -.713E-03 -.207E-03 0.166E-03 0.640E+02 0.400E+02 -.424E+02 -.706E+02 -.431E+02 0.457E+02 0.671E+01 0.305E+01 -.338E+01 0.713E-03 -.207E-03 -.166E-03 0.640E+02 -.400E+02 -.424E+02 -.706E+02 0.431E+02 0.457E+02 0.671E+01 -.305E+01 -.338E+01 0.713E-03 0.207E-03 -.166E-03 -.640E+02 -.400E+02 0.424E+02 0.706E+02 0.431E+02 -.457E+02 -.671E+01 -.305E+01 0.338E+01 -.713E-03 0.207E-03 0.166E-03 0.129E+02 0.534E+02 -.265E+02 -.154E+02 -.586E+02 0.323E+02 0.254E+01 0.514E+01 -.586E+01 0.130E-03 -.291E-03 0.167E-03 -.129E+02 0.534E+02 0.265E+02 0.154E+02 -.586E+02 -.323E+02 -.254E+01 0.514E+01 0.586E+01 -.130E-03 -.291E-03 -.167E-03 -.129E+02 -.534E+02 0.265E+02 0.154E+02 0.586E+02 -.323E+02 -.254E+01 -.514E+01 0.586E+01 -.130E-03 0.291E-03 -.167E-03 0.129E+02 -.534E+02 -.265E+02 -.154E+02 0.586E+02 0.323E+02 0.254E+01 -.514E+01 -.586E+01 0.130E-03 0.291E-03 0.167E-03 -.704E+01 0.792E+02 -.306E+01 0.809E+01 -.868E+02 0.239E+01 -.112E+01 0.763E+01 0.640E+00 -.793E-03 -.400E-04 0.492E-04 0.704E+01 0.792E+02 0.306E+01 -.809E+01 -.868E+02 -.239E+01 0.112E+01 0.763E+01 -.640E+00 0.793E-03 -.399E-04 -.492E-04 0.704E+01 -.792E+02 0.306E+01 -.809E+01 0.868E+02 -.239E+01 0.112E+01 -.763E+01 -.640E+00 0.793E-03 0.400E-04 -.492E-04 -.704E+01 -.792E+02 -.306E+01 0.809E+01 0.868E+02 0.239E+01 -.112E+01 -.763E+01 0.640E+00 -.793E-03 0.399E-04 0.492E-04 0.422E+02 -.925E+01 0.190E+02 -.486E+02 0.108E+02 -.228E+02 0.650E+01 -.157E+01 0.382E+01 -.934E-03 -.374E-03 -.689E-04 -.422E+02 -.925E+01 -.190E+02 0.486E+02 0.108E+02 0.228E+02 -.650E+01 -.157E+01 -.382E+01 0.934E-03 -.374E-03 0.689E-04 -.422E+02 0.925E+01 -.190E+02 0.486E+02 -.108E+02 0.228E+02 -.650E+01 0.157E+01 -.382E+01 0.934E-03 0.374E-03 0.689E-04 0.422E+02 0.925E+01 0.190E+02 -.486E+02 -.108E+02 -.228E+02 0.650E+01 0.157E+01 0.382E+01 -.934E-03 0.374E-03 -.689E-04 -.575E+02 0.635E-06 0.151E+02 0.644E+02 -.973E-12 -.175E+02 -.694E+01 -.169E-20 0.247E+01 0.786E-03 0.460E-07 -.246E-03 0.575E+02 -.635E-06 -.151E+02 -.644E+02 0.104E-11 0.175E+02 0.694E+01 0.169E-20 -.247E+01 -.786E-03 -.460E-07 0.246E-03 0.129E+02 0.162E-06 -.804E+02 -.132E+02 -.130E-11 0.885E+02 0.353E+00 0.000E+00 -.809E+01 0.305E-03 0.369E-07 0.172E-03 -.129E+02 -.162E-06 0.804E+02 0.132E+02 0.212E-11 -.885E+02 -.353E+00 0.000E+00 0.809E+01 -.305E-03 -.369E-07 -.172E-03 ----------------------------------------------------------------------------------------------- -.300E-10 -.119E-09 0.397E-10 0.188E-12 -.478E-12 -.853E-13 -.204E-13 0.000E+00 0.178E-14 -.898E-11 0.154E-10 0.198E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26124 0.00000 3.90122 0.012845 0.000000 -0.024538 5.48236 0.00000 5.41062 -0.012845 0.000000 0.024538 2.92416 0.00000 8.72959 0.027594 0.000000 -0.041528 15.81944 0.00000 0.58224 -0.027594 0.000000 0.041528 22.70884 5.00201 7.80733 -0.027451 -0.008826 -0.003945 15.65747 5.00201 1.35218 0.027451 -0.008826 0.003945 5.84611 3.07235 1.42834 0.027451 0.008826 0.003945 12.89748 3.07235 7.88349 -0.027451 0.008826 -0.003945 9.37180 0.00000 4.65592 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.46612 4.03718 4.69400 0.000000 0.000000 0.000000 14.27748 4.03718 4.61784 0.000000 0.000000 0.000000 19.40550 4.01196 2.20923 0.021928 0.087712 -0.017202 18.96081 4.01196 6.95028 -0.021928 0.087712 0.017202 9.14945 4.06240 7.02645 -0.021928 -0.087712 0.017202 9.59415 4.06240 2.28539 0.021928 -0.087712 -0.017202 21.07077 5.33576 4.72859 0.130999 -0.004756 0.058818 17.29554 5.33576 4.43092 -0.130999 -0.004756 -0.058818 7.48419 2.73861 4.50708 -0.130999 0.004756 -0.058818 11.25941 2.73861 4.80475 0.130999 0.004756 0.058818 16.80679 2.72776 9.18083 -0.079640 0.065142 -0.132648 21.55951 2.72776 -0.02132 0.079640 0.065142 0.132648 11.74816 5.34660 0.05484 0.079640 -0.065142 0.132648 6.99544 5.34660 9.25699 -0.079640 -0.065142 -0.132648 3.89879 0.00000 2.50368 -0.020263 0.000000 0.009486 14.84481 0.00000 6.80815 0.020263 0.000000 -0.009486 2.12706 0.00000 5.62555 -0.025116 0.000000 -0.040044 16.61654 0.00000 3.68629 0.025116 0.000000 0.040044 23.08236 6.29117 1.13320 -0.060238 -0.003317 0.008251 15.28395 6.29117 8.02631 0.060238 -0.003317 -0.008251 5.47260 1.78320 8.10247 0.060238 0.003317 -0.008251 13.27100 1.78320 1.20936 -0.060238 0.003317 0.008251 20.19743 3.79794 8.54235 -0.012959 -0.035738 0.006053 18.16888 3.79794 0.61716 0.012959 -0.035738 -0.006053 8.35752 4.27642 0.69332 0.012959 0.035738 -0.006053 10.38608 4.27642 8.61852 -0.012959 0.035738 0.006053 20.67321 4.25326 3.81915 -0.034066 -0.093351 -0.042976 17.69309 4.25326 5.34036 0.034066 -0.093351 0.042976 7.88174 3.82110 5.41652 0.034066 0.093351 0.042976 10.86186 3.82110 3.89531 -0.034066 0.093351 -0.042976 20.50952 5.10622 6.07695 -0.035792 0.016623 0.064014 17.85679 5.10622 3.08256 0.035792 0.016623 -0.064014 8.04543 2.96815 3.15873 0.035792 -0.016623 -0.064014 10.69817 2.96815 6.15311 -0.035792 -0.016623 0.064014 20.61534 6.65680 4.19438 -0.030319 0.144818 -0.078465 17.75097 6.65680 4.96513 0.030319 0.144818 0.078465 7.93961 1.41756 5.04129 0.030319 -0.144818 0.078465 10.80399 1.41756 4.27054 -0.030319 -0.144818 -0.078465 20.15940 1.39476 8.98056 -0.064458 -0.009250 -0.046178 18.20691 1.39476 0.17895 0.064458 -0.009250 0.046178 8.39556 6.67960 0.25512 0.064458 0.009250 0.046178 10.34804 6.67960 9.05672 -0.064458 0.009250 -0.046178 21.05144 2.99875 1.36454 -0.027431 -0.082149 -0.110203 17.31487 2.99875 7.79497 0.027431 -0.082149 0.110203 7.50351 5.07561 7.87113 0.027431 0.082149 0.110203 11.24009 5.07561 1.44070 -0.027431 0.082149 -0.110203 22.55984 5.41940 4.82904 0.003071 -0.007076 -0.025899 15.80647 5.41940 4.33047 -0.003071 -0.007076 0.025899 5.99511 2.65496 4.40663 -0.003071 0.007076 0.025899 12.74848 2.65496 4.90520 0.003071 0.007076 -0.025899 3.40965 2.67784 0.12237 -0.172853 0.005033 0.007008 15.33395 2.67784 9.18947 0.172853 0.005033 -0.007008 25.14530 5.39652 9.11331 0.172853 -0.005033 -0.007008 13.22100 5.39652 0.04620 -0.172853 -0.005033 0.007008 0.79959 0.00000 2.17620 0.056286 0.000000 -0.117189 17.94401 0.00000 7.13564 -0.056286 0.000000 0.117189 9.81924 0.00000 6.65425 0.020682 0.000000 0.136370 8.92436 0.00000 2.65758 -0.020682 0.000000 -0.136370 3.54180 2.82212 6.12409 -0.075839 0.101019 -0.191973 15.20180 2.82212 3.18775 0.075839 0.101019 0.191973 25.01315 5.25224 3.11158 0.075839 -0.101019 0.191973 13.35316 5.25224 6.04793 -0.075839 -0.101019 -0.191973 20.06815 5.83738 1.48724 0.014841 0.055804 0.028068 18.29815 5.83738 7.67227 -0.014841 0.055804 -0.028068 8.48680 2.23698 7.74843 -0.014841 -0.055804 -0.028068 10.25680 2.23698 1.56340 0.014841 -0.055804 0.028068 19.46943 2.17130 6.18523 -0.000830 -0.016419 -0.055130 18.89687 2.17130 2.97428 0.000830 -0.016419 0.055130 9.08552 5.90306 3.05044 0.000830 0.016419 0.055130 9.65808 5.90306 6.26139 -0.000830 0.016419 -0.055130 3.55341 2.98121 3.20160 0.011218 0.003495 0.004323 15.19019 2.98121 6.11023 -0.011218 0.003495 -0.004323 25.00154 5.09315 6.03407 -0.011218 -0.003495 -0.004323 13.36476 5.09315 3.12544 0.011218 -0.003495 0.004323 12.08343 0.00000 7.89470 0.038289 0.000000 -0.000326 6.66017 0.00000 1.41713 -0.038289 0.000000 0.000326 1.78820 0.00000 2.06786 -0.107821 0.000000 -0.051181 16.95540 0.00000 7.24397 0.107821 0.000000 0.051181 0.70728 0.00000 3.15079 -0.073821 0.000000 0.026229 18.03632 0.00000 6.16104 0.073821 0.000000 -0.026229 10.75686 0.00000 7.01398 0.048841 0.000000 0.034152 7.98674 0.00000 2.29785 -0.048841 0.000000 -0.034152 9.28263 0.00000 7.46799 -0.009371 0.000000 -0.095122 9.46097 0.00000 1.84384 0.009371 0.000000 0.095122 4.17728 2.47156 6.81428 0.090880 -0.091522 0.128979 14.56632 2.47156 2.49756 -0.090880 -0.091522 -0.128979 24.37767 5.60280 2.42139 -0.090880 0.091522 -0.128979 13.98863 5.60280 6.73812 0.090880 0.091522 0.128979 2.98949 2.05705 5.84241 0.032427 -0.052133 0.008079 15.75411 2.05705 3.46942 -0.032427 -0.052133 -0.008079 25.56546 6.01731 3.39326 -0.032427 0.052133 -0.008079 12.80084 6.01731 5.76625 0.032427 0.052133 0.008079 21.02546 5.85576 1.22260 -0.062526 0.003715 0.036813 17.34085 5.85576 7.93691 0.062526 0.003715 -0.036813 7.52950 2.21860 8.01308 0.062526 -0.003715 -0.036813 11.21410 2.21860 1.29876 -0.062526 -0.003715 0.036813 20.03296 6.35650 2.32440 0.136062 -0.105718 -0.076353 18.33335 6.35650 6.83511 -0.136062 -0.105718 0.076353 8.52200 1.71786 6.91127 -0.136062 0.105718 0.076353 10.22160 1.71786 2.40056 0.136062 0.105718 -0.076353 20.28621 1.79235 5.79620 -0.065603 0.027076 0.030162 18.08010 1.79235 3.36331 0.065603 0.027076 -0.030162 8.26874 6.28201 3.43947 0.065603 -0.027076 -0.030162 10.47486 6.28201 5.87237 -0.065603 -0.027076 0.030162 19.18738 1.54285 6.88207 0.030773 -0.034238 -0.052030 19.17893 1.54285 2.27744 -0.030773 -0.034238 0.052030 9.36757 6.53151 2.35360 -0.030773 0.034238 0.052030 9.37603 6.53151 6.95823 0.030773 0.034238 -0.052030 3.68834 2.00535 3.11243 -0.041522 0.081247 -0.010884 15.05526 2.00535 6.19941 0.041522 0.081247 0.010884 24.86661 6.06901 6.12324 0.041522 -0.081247 0.010884 13.49970 6.06901 3.03627 -0.041522 -0.081247 -0.010884 22.33689 3.16738 2.55098 0.061402 -0.027018 0.035612 16.02941 3.16738 6.60853 -0.061402 -0.027018 -0.035612 6.21806 4.90699 6.68469 -0.061402 0.027018 -0.035612 12.52554 4.90699 2.62714 0.061402 0.027018 0.035612 13.03049 0.00000 7.58854 -0.065777 0.000000 0.059041 5.71311 0.00000 1.72330 0.065777 0.000000 -0.059041 12.06662 0.00000 8.87684 0.006914 0.000000 -0.039092 6.67698 0.00000 0.43500 -0.006914 0.000000 0.039092 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4914147386 eV energy without entropy= -688.4914147386 energy(sigma->0) = -688.49141474 d Force = 0.6642097E-02[ 0.197E-02, 0.113E-01] d Energy = 0.5618736E-02 0.102E-02 d Force =-0.4848658E+00[-0.444E+00,-0.525E+00] d Ewald = 0.5446766E+01-0.593E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2666906E-01 (-0.1578019E+01) number of electron 559.9999970 magnetization augmentation part 35.1263655 magnetization free energy = -0.676016520417E+03 energy without entropy= -0.676016520417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2554775E-01 (-0.3539357E-01) number of electron 559.9999970 magnetization augmentation part 35.1621113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 0.9459 free energy = -0.676042068169E+03 energy without entropy= -0.676042068169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2552139E-02 (-0.8377536E-03) number of electron 559.9999970 magnetization augmentation part 35.1682095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4875 1.0200 1.9551 free energy = -0.676039516031E+03 energy without entropy= -0.676039516031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2882566E-03 (-0.5659840E-03) number of electron 559.9999970 magnetization augmentation part 35.1636818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 2.2290 0.9530 0.9530 free energy = -0.676039227774E+03 energy without entropy= -0.676039227774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2381171E-04 (-0.9196845E-04) number of electron 559.9999970 magnetization augmentation part 35.1617407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3659 2.4348 0.8682 1.0804 1.0804 free energy = -0.676039251586E+03 energy without entropy= -0.676039251586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1531999E-04 (-0.2549009E-04) number of electron 559.9999970 magnetization augmentation part 35.1618993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3604 2.4836 1.0755 1.0755 1.0835 1.0835 free energy = -0.676039266906E+03 energy without entropy= -0.676039266906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.3236390E-05 (-0.3406594E-05) number of electron 559.9999970 magnetization augmentation part 35.1618993 magnetization free energy = -0.676039263669E+03 energy without entropy= -0.676039263669E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3107 2 -35.3107 3 -35.0213 4 -35.0213 5 -34.8407 6 -34.8407 7 -34.8407 8 -34.8407 9 -38.9163 10 -39.5919 11 -38.8597 12 -38.8597 13 -38.7737 14 -38.7737 15 -38.7737 16 -38.7737 17 -94.9341 18 -94.9341 19 -94.9341 20 -94.9341 21 -94.7628 22 -94.7628 23 -94.7628 24 -94.7628 25 -93.8749 26 -93.8749 27 -93.5270 28 -93.5270 29 -93.1613 30 -93.1613 31 -93.1613 32 -93.1613 33 -74.3032 34 -74.3032 35 -74.3032 36 -74.3032 37 -74.4016 38 -74.4016 39 -74.4016 40 -74.4016 41 -74.4480 42 -74.4480 43 -74.4480 44 -74.4480 45 -74.5932 46 -74.5932 47 -74.5932 48 -74.5932 49 -74.5083 50 -74.5083 51 -74.5083 52 -74.5083 53 -74.4304 54 -74.4304 55 -74.4304 56 -74.4304 57 -74.5242 58 -74.5242 59 -74.5242 60 -74.5242 61 -74.0844 62 -74.0844 63 -74.0844 64 -74.0844 65 -75.5620 66 -75.5620 67 -74.9528 68 -74.9528 69 -75.0709 70 -75.0709 71 -75.0709 72 -75.0709 73 -74.6316 74 -74.6316 75 -74.6316 76 -74.6316 77 -75.0645 78 -75.0645 79 -75.0645 80 -75.0645 81 -74.8931 82 -74.8930 83 -74.8931 84 -74.8930 85 -74.9709 86 -74.9709 87 -38.8443 88 -38.8443 89 -39.3272 90 -39.3272 91 -37.9724 92 -37.9724 93 -39.0585 94 -39.0585 95 -38.1641 96 -38.1642 97 -38.1641 98 -38.1642 99 -38.7065 100 -38.7065 101 -38.7065 102 -38.7065 103 -37.9619 104 -37.9619 105 -37.9619 106 -37.9619 107 -38.3714 108 -38.3713 109 -38.3714 110 -38.3713 111 -38.7193 112 -38.7193 113 -38.7193 114 -38.7193 115 -38.7828 116 -38.7828 117 -38.7828 118 -38.7828 119 -38.4787 120 -38.4786 121 -38.4787 122 -38.4786 123 -38.0966 124 -38.0966 125 -38.0966 126 -38.0966 127 -38.4407 128 -38.4407 129 -38.6196 130 -38.6196 E-fermi : -0.1476 XC(G=0): -8.6340 alpha+bet : -7.8715 Fermi energy: -0.1475563330 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0338 2.00000 2 -28.0338 2.00000 3 -27.7607 2.00000 4 -27.7607 2.00000 5 -27.5768 2.00000 6 -27.5768 2.00000 7 -27.5701 2.00000 8 -27.5700 2.00000 9 -23.3956 2.00000 10 -23.3861 2.00000 11 -23.3268 2.00000 12 -23.3240 2.00000 13 -23.1939 2.00000 14 -23.1860 2.00000 15 -23.1342 2.00000 16 -23.1278 2.00000 17 -20.3002 2.00000 18 -20.2883 2.00000 19 -19.9526 2.00000 20 -19.9330 2.00000 21 -19.8073 2.00000 22 -19.7863 2.00000 23 -19.7857 2.00000 24 -19.7804 2.00000 25 -19.7295 2.00000 26 -19.7234 2.00000 27 -19.6909 2.00000 28 -19.6884 2.00000 29 -19.5898 2.00000 30 -19.5892 2.00000 31 -19.5433 2.00000 32 -19.5362 2.00000 33 -19.5168 2.00000 34 -19.5106 2.00000 35 -19.4450 2.00000 36 -19.4093 2.00000 37 -19.2890 2.00000 38 -19.2829 2.00000 39 -19.2132 2.00000 40 -19.1999 2.00000 41 -19.1575 2.00000 42 -19.1556 2.00000 43 -19.1226 2.00000 44 -19.1076 2.00000 45 -19.1004 2.00000 46 -19.0991 2.00000 47 -19.0801 2.00000 48 -19.0553 2.00000 49 -19.0538 2.00000 50 -19.0268 2.00000 51 -19.0102 2.00000 52 -18.9945 2.00000 53 -18.9801 2.00000 54 -18.9589 2.00000 55 -18.9385 2.00000 56 -18.9325 2.00000 57 -18.9064 2.00000 58 -18.9020 2.00000 59 -18.8844 2.00000 60 -18.8614 2.00000 61 -18.8286 2.00000 62 -18.8089 2.00000 63 -13.5591 2.00000 64 -13.5577 2.00000 65 -13.0747 2.00000 66 -13.0746 2.00000 67 -12.9255 2.00000 68 -12.9231 2.00000 69 -12.7897 2.00000 70 -12.7880 2.00000 71 -11.5571 2.00000 72 -11.5568 2.00000 73 -11.5321 2.00000 74 -11.5299 2.00000 75 -11.5108 2.00000 76 -11.5107 2.00000 77 -11.3045 2.00000 78 -11.3036 2.00000 79 -11.2656 2.00000 80 -11.2614 2.00000 81 -11.2530 2.00000 82 -11.2515 2.00000 83 -11.1695 2.00000 84 -11.1619 2.00000 85 -11.1285 2.00000 86 -11.1223 2.00000 87 -11.0942 2.00000 88 -11.0922 2.00000 89 -11.0760 2.00000 90 -11.0757 2.00000 91 -11.0735 2.00000 92 -11.0719 2.00000 93 -11.0580 2.00000 94 -11.0577 2.00000 95 -9.4834 2.00000 96 -9.2981 2.00000 97 -9.2501 2.00000 98 -9.1753 2.00000 99 -9.0647 2.00000 100 -8.8859 2.00000 101 -8.8520 2.00000 102 -8.7179 2.00000 103 -8.1481 2.00000 104 -8.1149 2.00000 105 -7.8328 2.00000 106 -7.8268 2.00000 107 -7.8060 2.00000 108 -7.7675 2.00000 109 -7.6925 2.00000 110 -7.6672 2.00000 111 -7.6215 2.00000 112 -7.5643 2.00000 113 -7.5502 2.00000 114 -7.5267 2.00000 115 -7.5180 2.00000 116 -7.4893 2.00000 117 -7.4638 2.00000 118 -7.4550 2.00000 119 -7.4007 2.00000 120 -7.3647 2.00000 121 -7.2696 2.00000 122 -7.2407 2.00000 123 -7.1431 2.00000 124 -7.0143 2.00000 125 -7.0069 2.00000 126 -6.9921 2.00000 127 -6.9757 2.00000 128 -6.9045 2.00000 129 -6.8211 2.00000 130 -6.7610 2.00000 131 -6.6238 2.00000 132 -6.6085 2.00000 133 -6.6016 2.00000 134 -6.5803 2.00000 135 -6.5462 2.00000 136 -6.4908 2.00000 137 -6.4413 2.00000 138 -6.3614 2.00000 139 -6.3313 2.00000 140 -6.2594 2.00000 141 -6.2426 2.00000 142 -6.2103 2.00000 143 -6.1288 2.00000 144 -6.1187 2.00000 145 -6.0078 2.00000 146 -5.9871 2.00000 147 -5.8131 2.00000 148 -5.7723 2.00000 149 -5.4427 2.00000 150 -5.4180 2.00000 151 -5.3165 2.00000 152 -5.2800 2.00000 153 -5.2718 2.00000 154 -5.2314 2.00000 155 -4.9281 2.00000 156 -4.8511 2.00000 157 -4.8349 2.00000 158 -4.6571 2.00000 159 -4.6384 2.00000 160 -4.6261 2.00000 161 -4.5776 2.00000 162 -4.4237 2.00000 163 -4.4136 2.00000 164 -4.3770 2.00000 165 -4.2320 2.00000 166 -4.2277 2.00000 167 -4.0628 2.00000 168 -4.0314 2.00000 169 -3.8036 2.00000 170 -3.6834 2.00000 171 -3.6530 2.00000 172 -3.6345 2.00000 173 -3.5299 2.00000 174 -3.5048 2.00000 175 -3.4934 2.00000 176 -3.4901 2.00000 177 -3.4699 2.00000 178 -3.4482 2.00000 179 -3.4128 2.00000 180 -3.4107 2.00000 181 -3.3925 2.00000 182 -3.3262 2.00000 183 -3.2851 2.00000 184 -3.2725 2.00000 185 -3.2612 2.00000 186 -3.2229 2.00000 187 -3.1859 2.00000 188 -3.1260 2.00000 189 -3.1152 2.00000 190 -3.0793 2.00000 191 -3.0559 2.00000 192 -3.0043 2.00000 193 -3.0042 2.00000 194 -2.9804 2.00000 195 -2.9618 2.00000 196 -2.9174 2.00000 197 -2.8782 2.00000 198 -2.8475 2.00000 199 -2.8113 2.00000 200 -2.7714 2.00000 201 -2.7624 2.00000 202 -2.6779 2.00000 203 -2.6231 2.00000 204 -2.6137 2.00000 205 -2.5946 2.00000 206 -2.5604 2.00000 207 -2.5595 2.00000 208 -2.4961 2.00000 209 -2.4706 2.00000 210 -2.4229 2.00000 211 -2.3714 2.00000 212 -2.3274 2.00000 213 -2.2991 2.00000 214 -2.2639 2.00000 215 -2.2117 2.00000 216 -2.1749 2.00000 217 -2.1274 2.00000 218 -2.0971 2.00000 219 -2.0292 2.00000 220 -1.9634 2.00000 221 -1.9443 2.00000 222 -1.8984 2.00000 223 -1.8570 2.00000 224 -1.8073 2.00000 225 -1.7957 2.00000 226 -1.7747 2.00000 227 -1.7724 2.00000 228 -1.7165 2.00000 229 -1.6658 2.00000 230 -1.6617 2.00000 231 -1.6358 2.00000 232 -1.6084 2.00000 233 -1.5880 2.00000 234 -1.5834 2.00000 235 -1.5284 2.00000 236 -1.5225 2.00000 237 -1.4059 2.00000 238 -1.3793 2.00000 239 -1.3767 2.00000 240 -1.3625 2.00000 241 -1.3284 2.00000 242 -1.3050 2.00000 243 -1.2447 2.00000 244 -1.2380 2.00000 245 -1.1941 2.00000 246 -1.1455 2.00000 247 -1.1378 2.00000 248 -1.1218 2.00000 249 -1.0898 2.00000 250 -1.0817 2.00000 251 -1.0501 2.00000 252 -1.0261 2.00000 253 -1.0138 2.00000 254 -0.9950 2.00000 255 -0.9669 2.00000 256 -0.9605 2.00000 257 -0.9573 2.00000 258 -0.9556 2.00000 259 -0.9198 2.00000 260 -0.8981 2.00000 261 -0.8927 2.00000 262 -0.8889 2.00000 263 -0.8881 2.00000 264 -0.8447 2.00000 265 -0.8447 2.00000 266 -0.8197 2.00000 267 -0.8062 2.00000 268 -0.7961 2.00000 269 -0.7812 2.00000 270 -0.7695 2.00000 271 -0.7368 2.00000 272 -0.7320 2.00000 273 -0.6994 2.00000 274 -0.6928 2.00000 275 -0.6225 2.00000 276 -0.6033 2.00000 277 -0.5991 2.00000 278 -0.5986 2.00000 279 -0.4292 2.00000 280 -0.4130 2.00000 281 4.5862 0.00000 282 5.6519 0.00000 283 5.8575 0.00000 284 6.2685 0.00000 285 6.4466 0.00000 286 6.5216 0.00000 287 6.5484 0.00000 288 6.6962 0.00000 289 6.7056 0.00000 290 6.7752 0.00000 291 7.0201 0.00000 292 7.0553 0.00000 293 7.0821 0.00000 294 7.1648 0.00000 295 7.2594 0.00000 296 7.2967 0.00000 297 7.3732 0.00000 298 7.4271 0.00000 299 7.4589 0.00000 300 7.5517 0.00000 301 7.6941 0.00000 302 7.7174 0.00000 303 7.7272 0.00000 304 7.7393 0.00000 305 7.7743 0.00000 306 7.8370 0.00000 307 7.8483 0.00000 308 7.8774 0.00000 309 7.9204 0.00000 310 7.9949 0.00000 311 8.0137 0.00000 312 8.0205 0.00000 313 8.0228 0.00000 314 8.0883 0.00000 315 8.1583 0.00000 316 8.1661 0.00000 317 8.1933 0.00000 318 8.1998 0.00000 319 8.2100 0.00000 320 8.2503 0.00000 321 8.2525 0.00000 322 8.2648 0.00000 323 8.3429 0.00000 324 8.3684 0.00000 325 8.4256 0.00000 326 8.4335 0.00000 327 8.5248 0.00000 328 8.5341 0.00000 329 8.5360 0.00000 330 8.6336 0.00000 331 8.6773 0.00000 332 8.6881 0.00000 333 8.6955 0.00000 334 8.7063 0.00000 335 8.7667 0.00000 336 8.7684 0.00000 337 8.7936 0.00000 338 8.8082 0.00000 339 8.8298 0.00000 340 8.8317 0.00000 341 8.9003 0.00000 342 8.9197 0.00000 343 8.9371 0.00000 344 9.0415 0.00000 345 9.0446 0.00000 346 9.0610 0.00000 347 9.0668 0.00000 348 9.0748 0.00000 349 9.0752 0.00000 350 9.1525 0.00000 351 9.1968 0.00000 352 9.2118 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0338 2.00000 2 -28.0338 2.00000 3 -27.7607 2.00000 4 -27.7607 2.00000 5 -27.5768 2.00000 6 -27.5768 2.00000 7 -27.5701 2.00000 8 -27.5701 2.00000 9 -23.3948 2.00000 10 -23.3870 2.00000 11 -23.3276 2.00000 12 -23.3231 2.00000 13 -23.1944 2.00000 14 -23.1855 2.00000 15 -23.1336 2.00000 16 -23.1284 2.00000 17 -20.3002 2.00000 18 -20.2881 2.00000 19 -19.9525 2.00000 20 -19.9332 2.00000 21 -19.8083 2.00000 22 -19.7865 2.00000 23 -19.7831 2.00000 24 -19.7807 2.00000 25 -19.7329 2.00000 26 -19.7203 2.00000 27 -19.6902 2.00000 28 -19.6894 2.00000 29 -19.5909 2.00000 30 -19.5905 2.00000 31 -19.5419 2.00000 32 -19.5390 2.00000 33 -19.5133 2.00000 34 -19.5109 2.00000 35 -19.4438 2.00000 36 -19.4107 2.00000 37 -19.2905 2.00000 38 -19.2780 2.00000 39 -19.2123 2.00000 40 -19.2066 2.00000 41 -19.1620 2.00000 42 -19.1499 2.00000 43 -19.1184 2.00000 44 -19.1114 2.00000 45 -19.1042 2.00000 46 -19.0973 2.00000 47 -19.0756 2.00000 48 -19.0702 2.00000 49 -19.0409 2.00000 50 -19.0168 2.00000 51 -19.0141 2.00000 52 -18.9943 2.00000 53 -18.9861 2.00000 54 -18.9580 2.00000 55 -18.9399 2.00000 56 -18.9328 2.00000 57 -18.9046 2.00000 58 -18.9031 2.00000 59 -18.8832 2.00000 60 -18.8619 2.00000 61 -18.8292 2.00000 62 -18.8085 2.00000 63 -13.5585 2.00000 64 -13.5583 2.00000 65 -13.0750 2.00000 66 -13.0743 2.00000 67 -12.9247 2.00000 68 -12.9240 2.00000 69 -12.7890 2.00000 70 -12.7884 2.00000 71 -11.5573 2.00000 72 -11.5567 2.00000 73 -11.5314 2.00000 74 -11.5305 2.00000 75 -11.5108 2.00000 76 -11.5107 2.00000 77 -11.3040 2.00000 78 -11.3040 2.00000 79 -11.2646 2.00000 80 -11.2635 2.00000 81 -11.2525 2.00000 82 -11.2517 2.00000 83 -11.1660 2.00000 84 -11.1658 2.00000 85 -11.1252 2.00000 86 -11.1250 2.00000 87 -11.0933 2.00000 88 -11.0932 2.00000 89 -11.0762 2.00000 90 -11.0754 2.00000 91 -11.0731 2.00000 92 -11.0727 2.00000 93 -11.0579 2.00000 94 -11.0578 2.00000 95 -9.4468 2.00000 96 -9.3857 2.00000 97 -9.2136 2.00000 98 -9.1424 2.00000 99 -9.0481 2.00000 100 -8.9415 2.00000 101 -8.8190 2.00000 102 -8.7351 2.00000 103 -8.1479 2.00000 104 -8.1156 2.00000 105 -7.8335 2.00000 106 -7.8223 2.00000 107 -7.8027 2.00000 108 -7.7702 2.00000 109 -7.6902 2.00000 110 -7.6781 2.00000 111 -7.5956 2.00000 112 -7.5899 2.00000 113 -7.5389 2.00000 114 -7.5315 2.00000 115 -7.4996 2.00000 116 -7.4967 2.00000 117 -7.4446 2.00000 118 -7.4363 2.00000 119 -7.4020 2.00000 120 -7.3958 2.00000 121 -7.2416 2.00000 122 -7.1899 2.00000 123 -7.1607 2.00000 124 -7.1324 2.00000 125 -7.0122 2.00000 126 -7.0101 2.00000 127 -6.9991 2.00000 128 -6.8941 2.00000 129 -6.7447 2.00000 130 -6.7119 2.00000 131 -6.6802 2.00000 132 -6.6364 2.00000 133 -6.5741 2.00000 134 -6.5481 2.00000 135 -6.5213 2.00000 136 -6.4807 2.00000 137 -6.4703 2.00000 138 -6.4105 2.00000 139 -6.3084 2.00000 140 -6.2762 2.00000 141 -6.2236 2.00000 142 -6.2212 2.00000 143 -6.1223 2.00000 144 -6.1203 2.00000 145 -6.0104 2.00000 146 -5.9808 2.00000 147 -5.8077 2.00000 148 -5.7797 2.00000 149 -5.4328 2.00000 150 -5.4186 2.00000 151 -5.3155 2.00000 152 -5.2886 2.00000 153 -5.2771 2.00000 154 -5.2370 2.00000 155 -4.8858 2.00000 156 -4.8769 2.00000 157 -4.7909 2.00000 158 -4.7259 2.00000 159 -4.6361 2.00000 160 -4.6209 2.00000 161 -4.5347 2.00000 162 -4.4405 2.00000 163 -4.4171 2.00000 164 -4.3850 2.00000 165 -4.2433 2.00000 166 -4.2228 2.00000 167 -4.0676 2.00000 168 -4.0259 2.00000 169 -3.8173 2.00000 170 -3.6906 2.00000 171 -3.6378 2.00000 172 -3.6153 2.00000 173 -3.5432 2.00000 174 -3.5314 2.00000 175 -3.4952 2.00000 176 -3.4823 2.00000 177 -3.4589 2.00000 178 -3.4494 2.00000 179 -3.4398 2.00000 180 -3.4367 2.00000 181 -3.3701 2.00000 182 -3.3417 2.00000 183 -3.2882 2.00000 184 -3.2441 2.00000 185 -3.2162 2.00000 186 -3.2101 2.00000 187 -3.1802 2.00000 188 -3.1326 2.00000 189 -3.1211 2.00000 190 -3.1016 2.00000 191 -3.0352 2.00000 192 -3.0280 2.00000 193 -2.9940 2.00000 194 -2.9619 2.00000 195 -2.9514 2.00000 196 -2.9205 2.00000 197 -2.9056 2.00000 198 -2.8877 2.00000 199 -2.8279 2.00000 200 -2.7705 2.00000 201 -2.6975 2.00000 202 -2.6793 2.00000 203 -2.6227 2.00000 204 -2.6113 2.00000 205 -2.5904 2.00000 206 -2.5848 2.00000 207 -2.5176 2.00000 208 -2.5015 2.00000 209 -2.4692 2.00000 210 -2.4322 2.00000 211 -2.3566 2.00000 212 -2.3532 2.00000 213 -2.2759 2.00000 214 -2.2654 2.00000 215 -2.2129 2.00000 216 -2.1561 2.00000 217 -2.1403 2.00000 218 -2.1270 2.00000 219 -2.0221 2.00000 220 -1.9759 2.00000 221 -1.9478 2.00000 222 -1.9369 2.00000 223 -1.8337 2.00000 224 -1.8066 2.00000 225 -1.7734 2.00000 226 -1.7651 2.00000 227 -1.7387 2.00000 228 -1.7092 2.00000 229 -1.6948 2.00000 230 -1.6613 2.00000 231 -1.6424 2.00000 232 -1.6248 2.00000 233 -1.6054 2.00000 234 -1.5376 2.00000 235 -1.5318 2.00000 236 -1.5147 2.00000 237 -1.4332 2.00000 238 -1.3995 2.00000 239 -1.3562 2.00000 240 -1.3477 2.00000 241 -1.3246 2.00000 242 -1.3088 2.00000 243 -1.2547 2.00000 244 -1.2494 2.00000 245 -1.2160 2.00000 246 -1.1463 2.00000 247 -1.1246 2.00000 248 -1.1097 2.00000 249 -1.0776 2.00000 250 -1.0767 2.00000 251 -1.0684 2.00000 252 -1.0380 2.00000 253 -1.0116 2.00000 254 -0.9925 2.00000 255 -0.9899 2.00000 256 -0.9650 2.00000 257 -0.9448 2.00000 258 -0.9262 2.00000 259 -0.9219 2.00000 260 -0.8925 2.00000 261 -0.8924 2.00000 262 -0.8855 2.00000 263 -0.8717 2.00000 264 -0.8495 2.00000 265 -0.8323 2.00000 266 -0.8260 2.00000 267 -0.8108 2.00000 268 -0.7959 2.00000 269 -0.7902 2.00000 270 -0.7704 2.00000 271 -0.7419 2.00000 272 -0.7337 2.00000 273 -0.7212 2.00000 274 -0.6956 2.00000 275 -0.6452 2.00000 276 -0.6094 2.00000 277 -0.5991 2.00000 278 -0.5522 2.00000 279 -0.4343 2.00000 280 -0.4229 2.00000 281 4.8990 0.00000 282 5.1285 0.00000 283 5.9832 0.00000 284 6.1652 0.00000 285 6.3949 0.00000 286 6.5235 0.00000 287 6.5502 0.00000 288 6.6546 0.00000 289 6.8130 0.00000 290 6.9016 0.00000 291 7.0370 0.00000 292 7.0932 0.00000 293 7.2296 0.00000 294 7.2352 0.00000 295 7.2814 0.00000 296 7.3474 0.00000 297 7.3808 0.00000 298 7.4770 0.00000 299 7.4784 0.00000 300 7.5372 0.00000 301 7.6129 0.00000 302 7.6301 0.00000 303 7.6791 0.00000 304 7.7093 0.00000 305 7.7437 0.00000 306 7.7945 0.00000 307 7.8701 0.00000 308 7.9065 0.00000 309 7.9240 0.00000 310 7.9683 0.00000 311 7.9837 0.00000 312 8.0142 0.00000 313 8.0440 0.00000 314 8.0697 0.00000 315 8.0904 0.00000 316 8.1497 0.00000 317 8.1563 0.00000 318 8.1891 0.00000 319 8.2350 0.00000 320 8.2466 0.00000 321 8.2827 0.00000 322 8.2993 0.00000 323 8.4034 0.00000 324 8.4043 0.00000 325 8.4312 0.00000 326 8.4603 0.00000 327 8.4664 0.00000 328 8.4996 0.00000 329 8.5408 0.00000 330 8.5496 0.00000 331 8.5856 0.00000 332 8.6307 0.00000 333 8.6887 0.00000 334 8.7001 0.00000 335 8.7261 0.00000 336 8.7613 0.00000 337 8.7859 0.00000 338 8.8285 0.00000 339 8.8808 0.00000 340 8.8812 0.00000 341 8.9236 0.00000 342 8.9318 0.00000 343 8.9822 0.00000 344 9.0013 0.00000 345 9.0318 0.00000 346 9.0343 0.00000 347 9.0886 0.00000 348 9.1241 0.00000 349 9.1463 0.00000 350 9.1665 0.00000 351 9.1892 0.00000 352 9.2067 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0338 2.00000 2 -28.0338 2.00000 3 -27.7607 2.00000 4 -27.7607 2.00000 5 -27.5768 2.00000 6 -27.5768 2.00000 7 -27.5701 2.00000 8 -27.5700 2.00000 9 -23.3940 2.00000 10 -23.3878 2.00000 11 -23.3286 2.00000 12 -23.3222 2.00000 13 -23.1950 2.00000 14 -23.1850 2.00000 15 -23.1331 2.00000 16 -23.1290 2.00000 17 -20.3003 2.00000 18 -20.2882 2.00000 19 -19.9522 2.00000 20 -19.9329 2.00000 21 -19.8090 2.00000 22 -19.7880 2.00000 23 -19.7837 2.00000 24 -19.7785 2.00000 25 -19.7364 2.00000 26 -19.7157 2.00000 27 -19.6915 2.00000 28 -19.6890 2.00000 29 -19.5959 2.00000 30 -19.5877 2.00000 31 -19.5437 2.00000 32 -19.5376 2.00000 33 -19.5115 2.00000 34 -19.5111 2.00000 35 -19.4426 2.00000 36 -19.4112 2.00000 37 -19.2920 2.00000 38 -19.2751 2.00000 39 -19.2112 2.00000 40 -19.2106 2.00000 41 -19.1703 2.00000 42 -19.1416 2.00000 43 -19.1197 2.00000 44 -19.1101 2.00000 45 -19.1049 2.00000 46 -19.0958 2.00000 47 -19.0790 2.00000 48 -19.0703 2.00000 49 -19.0359 2.00000 50 -19.0130 2.00000 51 -19.0130 2.00000 52 -18.9958 2.00000 53 -18.9936 2.00000 54 -18.9571 2.00000 55 -18.9391 2.00000 56 -18.9316 2.00000 57 -18.9050 2.00000 58 -18.9037 2.00000 59 -18.8824 2.00000 60 -18.8626 2.00000 61 -18.8300 2.00000 62 -18.8080 2.00000 63 -13.5588 2.00000 64 -13.5579 2.00000 65 -13.0753 2.00000 66 -13.0740 2.00000 67 -12.9248 2.00000 68 -12.9237 2.00000 69 -12.7901 2.00000 70 -12.7872 2.00000 71 -11.5576 2.00000 72 -11.5566 2.00000 73 -11.5311 2.00000 74 -11.5308 2.00000 75 -11.5109 2.00000 76 -11.5106 2.00000 77 -11.3044 2.00000 78 -11.3036 2.00000 79 -11.2646 2.00000 80 -11.2629 2.00000 81 -11.2527 2.00000 82 -11.2525 2.00000 83 -11.1699 2.00000 84 -11.1612 2.00000 85 -11.1279 2.00000 86 -11.1237 2.00000 87 -11.0947 2.00000 88 -11.0917 2.00000 89 -11.0764 2.00000 90 -11.0748 2.00000 91 -11.0745 2.00000 92 -11.0714 2.00000 93 -11.0580 2.00000 94 -11.0579 2.00000 95 -9.4863 2.00000 96 -9.2839 2.00000 97 -9.2299 2.00000 98 -9.1445 2.00000 99 -9.0951 2.00000 100 -8.9310 2.00000 101 -8.9008 2.00000 102 -8.6513 2.00000 103 -8.1476 2.00000 104 -8.1202 2.00000 105 -7.8376 2.00000 106 -7.8168 2.00000 107 -7.8014 2.00000 108 -7.7783 2.00000 109 -7.6984 2.00000 110 -7.6595 2.00000 111 -7.6439 2.00000 112 -7.5538 2.00000 113 -7.5374 2.00000 114 -7.5190 2.00000 115 -7.5027 2.00000 116 -7.4756 2.00000 117 -7.4582 2.00000 118 -7.4379 2.00000 119 -7.4057 2.00000 120 -7.3945 2.00000 121 -7.2426 2.00000 122 -7.2388 2.00000 123 -7.1802 2.00000 124 -7.0523 2.00000 125 -7.0315 2.00000 126 -7.0080 2.00000 127 -6.9880 2.00000 128 -6.8618 2.00000 129 -6.8270 2.00000 130 -6.7709 2.00000 131 -6.6052 2.00000 132 -6.5935 2.00000 133 -6.5793 2.00000 134 -6.5376 2.00000 135 -6.5089 2.00000 136 -6.4958 2.00000 137 -6.4692 2.00000 138 -6.4496 2.00000 139 -6.3204 2.00000 140 -6.2574 2.00000 141 -6.2271 2.00000 142 -6.2096 2.00000 143 -6.1324 2.00000 144 -6.1159 2.00000 145 -6.0181 2.00000 146 -5.9705 2.00000 147 -5.8026 2.00000 148 -5.7873 2.00000 149 -5.4196 2.00000 150 -5.4178 2.00000 151 -5.3431 2.00000 152 -5.3182 2.00000 153 -5.2370 2.00000 154 -5.2289 2.00000 155 -4.9100 2.00000 156 -4.8563 2.00000 157 -4.7601 2.00000 158 -4.7207 2.00000 159 -4.6964 2.00000 160 -4.5840 2.00000 161 -4.5163 2.00000 162 -4.5009 2.00000 163 -4.4019 2.00000 164 -4.3725 2.00000 165 -4.2557 2.00000 166 -4.2216 2.00000 167 -4.0625 2.00000 168 -4.0253 2.00000 169 -3.8264 2.00000 170 -3.6611 2.00000 171 -3.6547 2.00000 172 -3.6263 2.00000 173 -3.5368 2.00000 174 -3.5259 2.00000 175 -3.5182 2.00000 176 -3.4763 2.00000 177 -3.4627 2.00000 178 -3.4475 2.00000 179 -3.4349 2.00000 180 -3.4342 2.00000 181 -3.3811 2.00000 182 -3.3405 2.00000 183 -3.2634 2.00000 184 -3.2548 2.00000 185 -3.2469 2.00000 186 -3.2211 2.00000 187 -3.1568 2.00000 188 -3.1373 2.00000 189 -3.1167 2.00000 190 -3.0838 2.00000 191 -3.0460 2.00000 192 -3.0138 2.00000 193 -2.9968 2.00000 194 -2.9643 2.00000 195 -2.9472 2.00000 196 -2.9315 2.00000 197 -2.8937 2.00000 198 -2.8879 2.00000 199 -2.7802 2.00000 200 -2.7797 2.00000 201 -2.6977 2.00000 202 -2.6486 2.00000 203 -2.6206 2.00000 204 -2.6143 2.00000 205 -2.6051 2.00000 206 -2.5882 2.00000 207 -2.5739 2.00000 208 -2.4723 2.00000 209 -2.4638 2.00000 210 -2.4390 2.00000 211 -2.3905 2.00000 212 -2.3286 2.00000 213 -2.2649 2.00000 214 -2.2546 2.00000 215 -2.2272 2.00000 216 -2.1633 2.00000 217 -2.1238 2.00000 218 -2.1179 2.00000 219 -2.0479 2.00000 220 -1.9905 2.00000 221 -1.9491 2.00000 222 -1.8709 2.00000 223 -1.8444 2.00000 224 -1.8375 2.00000 225 -1.8025 2.00000 226 -1.7511 2.00000 227 -1.7497 2.00000 228 -1.7217 2.00000 229 -1.7077 2.00000 230 -1.6574 2.00000 231 -1.6377 2.00000 232 -1.5960 2.00000 233 -1.5952 2.00000 234 -1.5467 2.00000 235 -1.5340 2.00000 236 -1.5071 2.00000 237 -1.4343 2.00000 238 -1.3945 2.00000 239 -1.3366 2.00000 240 -1.3342 2.00000 241 -1.3330 2.00000 242 -1.3245 2.00000 243 -1.2987 2.00000 244 -1.2424 2.00000 245 -1.2325 2.00000 246 -1.1481 2.00000 247 -1.1176 2.00000 248 -1.1028 2.00000 249 -1.0912 2.00000 250 -1.0847 2.00000 251 -1.0264 2.00000 252 -1.0141 2.00000 253 -1.0134 2.00000 254 -0.9871 2.00000 255 -0.9709 2.00000 256 -0.9626 2.00000 257 -0.9573 2.00000 258 -0.9219 2.00000 259 -0.9122 2.00000 260 -0.9053 2.00000 261 -0.9022 2.00000 262 -0.8929 2.00000 263 -0.8892 2.00000 264 -0.8539 2.00000 265 -0.8434 2.00000 266 -0.8391 2.00000 267 -0.8124 2.00000 268 -0.7995 2.00000 269 -0.7710 2.00000 270 -0.7500 2.00000 271 -0.7483 2.00000 272 -0.7379 2.00000 273 -0.7245 2.00000 274 -0.6980 2.00000 275 -0.6503 2.00000 276 -0.6183 2.00000 277 -0.5991 2.00000 278 -0.5467 2.00000 279 -0.4269 2.00000 280 -0.4212 2.00000 281 5.0686 0.00000 282 5.3247 0.00000 283 5.3817 0.00000 284 6.0953 0.00000 285 6.3572 0.00000 286 6.5274 0.00000 287 6.7203 0.00000 288 6.8159 0.00000 289 6.8298 0.00000 290 6.8697 0.00000 291 7.0921 0.00000 292 7.1310 0.00000 293 7.2807 0.00000 294 7.3039 0.00000 295 7.3116 0.00000 296 7.3449 0.00000 297 7.3937 0.00000 298 7.4496 0.00000 299 7.4873 0.00000 300 7.4877 0.00000 301 7.5298 0.00000 302 7.6606 0.00000 303 7.6917 0.00000 304 7.7609 0.00000 305 7.7972 0.00000 306 7.8180 0.00000 307 7.8428 0.00000 308 7.8575 0.00000 309 7.9218 0.00000 310 7.9451 0.00000 311 7.9867 0.00000 312 7.9907 0.00000 313 8.0111 0.00000 314 8.0405 0.00000 315 8.1193 0.00000 316 8.1489 0.00000 317 8.1814 0.00000 318 8.1886 0.00000 319 8.2261 0.00000 320 8.2489 0.00000 321 8.2788 0.00000 322 8.3282 0.00000 323 8.3713 0.00000 324 8.3762 0.00000 325 8.4289 0.00000 326 8.4350 0.00000 327 8.4749 0.00000 328 8.5484 0.00000 329 8.5660 0.00000 330 8.5972 0.00000 331 8.5986 0.00000 332 8.6032 0.00000 333 8.6486 0.00000 334 8.6858 0.00000 335 8.7021 0.00000 336 8.7021 0.00000 337 8.7957 0.00000 338 8.7990 0.00000 339 8.8266 0.00000 340 8.8494 0.00000 341 8.8665 0.00000 342 8.9064 0.00000 343 8.9365 0.00000 344 8.9925 0.00000 345 9.0013 0.00000 346 9.0050 0.00000 347 9.0203 0.00000 348 9.1484 0.00000 349 9.1864 0.00000 350 9.1905 0.00000 351 9.1941 0.00000 352 9.2343 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0338 2.00000 2 -28.0338 2.00000 3 -27.7607 2.00000 4 -27.7607 2.00000 5 -27.5768 2.00000 6 -27.5768 2.00000 7 -27.5701 2.00000 8 -27.5700 2.00000 9 -23.3951 2.00000 10 -23.3856 2.00000 11 -23.3265 2.00000 12 -23.3237 2.00000 13 -23.1943 2.00000 14 -23.1865 2.00000 15 -23.1344 2.00000 16 -23.1279 2.00000 17 -20.2956 2.00000 18 -20.2929 2.00000 19 -19.9493 2.00000 20 -19.9366 2.00000 21 -19.8243 2.00000 22 -19.7918 2.00000 23 -19.7872 2.00000 24 -19.7609 2.00000 25 -19.7343 2.00000 26 -19.7135 2.00000 27 -19.6904 2.00000 28 -19.6802 2.00000 29 -19.5948 2.00000 30 -19.5874 2.00000 31 -19.5404 2.00000 32 -19.5353 2.00000 33 -19.5214 2.00000 34 -19.5098 2.00000 35 -19.4633 2.00000 36 -19.3899 2.00000 37 -19.2983 2.00000 38 -19.2705 2.00000 39 -19.2116 2.00000 40 -19.1986 2.00000 41 -19.1584 2.00000 42 -19.1557 2.00000 43 -19.1063 2.00000 44 -19.1055 2.00000 45 -19.1014 2.00000 46 -19.1012 2.00000 47 -19.0930 2.00000 48 -19.0644 2.00000 49 -19.0479 2.00000 50 -19.0236 2.00000 51 -19.0195 2.00000 52 -18.9949 2.00000 53 -18.9806 2.00000 54 -18.9573 2.00000 55 -18.9403 2.00000 56 -18.9344 2.00000 57 -18.9052 2.00000 58 -18.9048 2.00000 59 -18.8850 2.00000 60 -18.8600 2.00000 61 -18.8281 2.00000 62 -18.8085 2.00000 63 -13.5617 2.00000 64 -13.5609 2.00000 65 -13.0691 2.00000 66 -13.0682 2.00000 67 -12.9261 2.00000 68 -12.9234 2.00000 69 -12.7903 2.00000 70 -12.7868 2.00000 71 -11.5581 2.00000 72 -11.5572 2.00000 73 -11.5318 2.00000 74 -11.5306 2.00000 75 -11.5142 2.00000 76 -11.5136 2.00000 77 -11.3037 2.00000 78 -11.3030 2.00000 79 -11.2663 2.00000 80 -11.2618 2.00000 81 -11.2530 2.00000 82 -11.2514 2.00000 83 -11.1710 2.00000 84 -11.1628 2.00000 85 -11.1283 2.00000 86 -11.1219 2.00000 87 -11.0944 2.00000 88 -11.0918 2.00000 89 -11.0757 2.00000 90 -11.0751 2.00000 91 -11.0750 2.00000 92 -11.0715 2.00000 93 -11.0579 2.00000 94 -11.0565 2.00000 95 -9.3884 2.00000 96 -9.2764 2.00000 97 -9.1898 2.00000 98 -9.1610 2.00000 99 -9.0064 2.00000 100 -8.9937 2.00000 101 -8.9692 2.00000 102 -8.8102 2.00000 103 -8.1413 2.00000 104 -8.1244 2.00000 105 -7.8387 2.00000 106 -7.8253 2.00000 107 -7.8252 2.00000 108 -7.7909 2.00000 109 -7.6762 2.00000 110 -7.6668 2.00000 111 -7.5892 2.00000 112 -7.5845 2.00000 113 -7.5507 2.00000 114 -7.5313 2.00000 115 -7.5023 2.00000 116 -7.4948 2.00000 117 -7.4485 2.00000 118 -7.4422 2.00000 119 -7.4321 2.00000 120 -7.3526 2.00000 121 -7.2649 2.00000 122 -7.2370 2.00000 123 -7.1589 2.00000 124 -7.1304 2.00000 125 -7.0137 2.00000 126 -6.9075 2.00000 127 -6.9056 2.00000 128 -6.9039 2.00000 129 -6.7825 2.00000 130 -6.6994 2.00000 131 -6.6708 2.00000 132 -6.6066 2.00000 133 -6.5640 2.00000 134 -6.5432 2.00000 135 -6.5339 2.00000 136 -6.4902 2.00000 137 -6.3804 2.00000 138 -6.3621 2.00000 139 -6.3334 2.00000 140 -6.3189 2.00000 141 -6.2964 2.00000 142 -6.1941 2.00000 143 -6.1919 2.00000 144 -6.1404 2.00000 145 -5.9931 2.00000 146 -5.9863 2.00000 147 -5.8077 2.00000 148 -5.7621 2.00000 149 -5.4578 2.00000 150 -5.4208 2.00000 151 -5.3168 2.00000 152 -5.2541 2.00000 153 -5.2411 2.00000 154 -5.2114 2.00000 155 -4.9511 2.00000 156 -4.8597 2.00000 157 -4.8204 2.00000 158 -4.6731 2.00000 159 -4.6377 2.00000 160 -4.5936 2.00000 161 -4.5891 2.00000 162 -4.4374 2.00000 163 -4.4263 2.00000 164 -4.3714 2.00000 165 -4.1801 2.00000 166 -4.1458 2.00000 167 -4.1449 2.00000 168 -4.1094 2.00000 169 -3.7952 2.00000 170 -3.7690 2.00000 171 -3.6940 2.00000 172 -3.5978 2.00000 173 -3.5572 2.00000 174 -3.5463 2.00000 175 -3.4989 2.00000 176 -3.4619 2.00000 177 -3.4467 2.00000 178 -3.4288 2.00000 179 -3.4224 2.00000 180 -3.3825 2.00000 181 -3.2836 2.00000 182 -3.2795 2.00000 183 -3.2305 2.00000 184 -3.2207 2.00000 185 -3.2109 2.00000 186 -3.1827 2.00000 187 -3.1469 2.00000 188 -3.1210 2.00000 189 -3.1087 2.00000 190 -3.0922 2.00000 191 -3.0897 2.00000 192 -3.0333 2.00000 193 -3.0054 2.00000 194 -2.9895 2.00000 195 -2.9510 2.00000 196 -2.9126 2.00000 197 -2.8674 2.00000 198 -2.8668 2.00000 199 -2.8621 2.00000 200 -2.8021 2.00000 201 -2.7285 2.00000 202 -2.6698 2.00000 203 -2.6669 2.00000 204 -2.6612 2.00000 205 -2.6426 2.00000 206 -2.6119 2.00000 207 -2.5925 2.00000 208 -2.5308 2.00000 209 -2.4658 2.00000 210 -2.4587 2.00000 211 -2.3377 2.00000 212 -2.3056 2.00000 213 -2.2977 2.00000 214 -2.2579 2.00000 215 -2.2523 2.00000 216 -2.1893 2.00000 217 -2.0870 2.00000 218 -2.0816 2.00000 219 -2.0735 2.00000 220 -1.9705 2.00000 221 -1.8894 2.00000 222 -1.8540 2.00000 223 -1.8118 2.00000 224 -1.8013 2.00000 225 -1.7714 2.00000 226 -1.7611 2.00000 227 -1.7014 2.00000 228 -1.6789 2.00000 229 -1.6758 2.00000 230 -1.6589 2.00000 231 -1.6578 2.00000 232 -1.6498 2.00000 233 -1.6202 2.00000 234 -1.6081 2.00000 235 -1.5694 2.00000 236 -1.5430 2.00000 237 -1.3864 2.00000 238 -1.3719 2.00000 239 -1.3606 2.00000 240 -1.3498 2.00000 241 -1.3482 2.00000 242 -1.3083 2.00000 243 -1.2480 2.00000 244 -1.2225 2.00000 245 -1.1854 2.00000 246 -1.1407 2.00000 247 -1.1259 2.00000 248 -1.1214 2.00000 249 -1.0820 2.00000 250 -1.0602 2.00000 251 -1.0575 2.00000 252 -1.0459 2.00000 253 -1.0410 2.00000 254 -1.0119 2.00000 255 -1.0096 2.00000 256 -0.9617 2.00000 257 -0.9382 2.00000 258 -0.9376 2.00000 259 -0.9222 2.00000 260 -0.9211 2.00000 261 -0.9072 2.00000 262 -0.9057 2.00000 263 -0.8885 2.00000 264 -0.8666 2.00000 265 -0.8292 2.00000 266 -0.8290 2.00000 267 -0.8078 2.00000 268 -0.8020 2.00000 269 -0.8006 2.00000 270 -0.7866 2.00000 271 -0.7784 2.00000 272 -0.7320 2.00000 273 -0.7144 2.00000 274 -0.6688 2.00000 275 -0.6222 2.00000 276 -0.6114 2.00000 277 -0.5956 2.00000 278 -0.5918 2.00000 279 -0.4323 2.00000 280 -0.4048 2.00000 281 5.1360 0.00000 282 5.3532 0.00000 283 6.0365 0.00000 284 6.1240 0.00000 285 6.1542 0.00000 286 6.3391 0.00000 287 6.7510 0.00000 288 6.7529 0.00000 289 6.7957 0.00000 290 6.8937 0.00000 291 6.9185 0.00000 292 7.0438 0.00000 293 7.0547 0.00000 294 7.1171 0.00000 295 7.1998 0.00000 296 7.2732 0.00000 297 7.3538 0.00000 298 7.3890 0.00000 299 7.4419 0.00000 300 7.5974 0.00000 301 7.6230 0.00000 302 7.6398 0.00000 303 7.6606 0.00000 304 7.7257 0.00000 305 7.7367 0.00000 306 7.7552 0.00000 307 7.8079 0.00000 308 7.8214 0.00000 309 7.9127 0.00000 310 7.9686 0.00000 311 7.9735 0.00000 312 8.0283 0.00000 313 8.0411 0.00000 314 8.0692 0.00000 315 8.0803 0.00000 316 8.1441 0.00000 317 8.1784 0.00000 318 8.2224 0.00000 319 8.2245 0.00000 320 8.2351 0.00000 321 8.3003 0.00000 322 8.3395 0.00000 323 8.4204 0.00000 324 8.4506 0.00000 325 8.4746 0.00000 326 8.5061 0.00000 327 8.5438 0.00000 328 8.5869 0.00000 329 8.5970 0.00000 330 8.6408 0.00000 331 8.6875 0.00000 332 8.7242 0.00000 333 8.7302 0.00000 334 8.8013 0.00000 335 8.8200 0.00000 336 8.8303 0.00000 337 8.8401 0.00000 338 8.8428 0.00000 339 8.8551 0.00000 340 8.9264 0.00000 341 8.9362 0.00000 342 8.9460 0.00000 343 8.9586 0.00000 344 8.9712 0.00000 345 8.9953 0.00000 346 9.0932 0.00000 347 9.0985 0.00000 348 9.0990 0.00000 349 9.1096 0.00000 350 9.1221 0.00000 351 9.1693 0.00000 352 9.2619 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0338 2.00000 2 -28.0338 2.00000 3 -27.7607 2.00000 4 -27.7607 2.00000 5 -27.5768 2.00000 6 -27.5768 2.00000 7 -27.5701 2.00000 8 -27.5701 2.00000 9 -23.3944 2.00000 10 -23.3865 2.00000 11 -23.3275 2.00000 12 -23.3228 2.00000 13 -23.1949 2.00000 14 -23.1859 2.00000 15 -23.1339 2.00000 16 -23.1286 2.00000 17 -20.2957 2.00000 18 -20.2931 2.00000 19 -19.9491 2.00000 20 -19.9367 2.00000 21 -19.8275 2.00000 22 -19.7897 2.00000 23 -19.7787 2.00000 24 -19.7667 2.00000 25 -19.7412 2.00000 26 -19.7066 2.00000 27 -19.6897 2.00000 28 -19.6837 2.00000 29 -19.5925 2.00000 30 -19.5904 2.00000 31 -19.5403 2.00000 32 -19.5379 2.00000 33 -19.5184 2.00000 34 -19.5099 2.00000 35 -19.4621 2.00000 36 -19.3919 2.00000 37 -19.2989 2.00000 38 -19.2656 2.00000 39 -19.2107 2.00000 40 -19.2063 2.00000 41 -19.1620 2.00000 42 -19.1500 2.00000 43 -19.1063 2.00000 44 -19.1051 2.00000 45 -19.1040 2.00000 46 -19.0987 2.00000 47 -19.0908 2.00000 48 -19.0697 2.00000 49 -19.0446 2.00000 50 -19.0324 2.00000 51 -19.0053 2.00000 52 -18.9947 2.00000 53 -18.9878 2.00000 54 -18.9562 2.00000 55 -18.9405 2.00000 56 -18.9341 2.00000 57 -18.9060 2.00000 58 -18.9045 2.00000 59 -18.8833 2.00000 60 -18.8617 2.00000 61 -18.8287 2.00000 62 -18.8082 2.00000 63 -13.5614 2.00000 64 -13.5613 2.00000 65 -13.0690 2.00000 66 -13.0684 2.00000 67 -12.9250 2.00000 68 -12.9244 2.00000 69 -12.7885 2.00000 70 -12.7883 2.00000 71 -11.5580 2.00000 72 -11.5574 2.00000 73 -11.5316 2.00000 74 -11.5308 2.00000 75 -11.5140 2.00000 76 -11.5137 2.00000 77 -11.3034 2.00000 78 -11.3033 2.00000 79 -11.2650 2.00000 80 -11.2639 2.00000 81 -11.2525 2.00000 82 -11.2517 2.00000 83 -11.1672 2.00000 84 -11.1669 2.00000 85 -11.1250 2.00000 86 -11.1249 2.00000 87 -11.0932 2.00000 88 -11.0930 2.00000 89 -11.0761 2.00000 90 -11.0757 2.00000 91 -11.0730 2.00000 92 -11.0728 2.00000 93 -11.0572 2.00000 94 -11.0571 2.00000 95 -9.3917 2.00000 96 -9.2643 2.00000 97 -9.1874 2.00000 98 -9.1620 2.00000 99 -9.0068 2.00000 100 -8.9956 2.00000 101 -8.9823 2.00000 102 -8.8047 2.00000 103 -8.1411 2.00000 104 -8.1245 2.00000 105 -7.8468 2.00000 106 -7.8258 2.00000 107 -7.8220 2.00000 108 -7.7754 2.00000 109 -7.6814 2.00000 110 -7.6612 2.00000 111 -7.6237 2.00000 112 -7.5880 2.00000 113 -7.5506 2.00000 114 -7.5109 2.00000 115 -7.5062 2.00000 116 -7.4803 2.00000 117 -7.4774 2.00000 118 -7.4460 2.00000 119 -7.3829 2.00000 120 -7.3514 2.00000 121 -7.2719 2.00000 122 -7.2343 2.00000 123 -7.1703 2.00000 124 -7.1390 2.00000 125 -7.0218 2.00000 126 -6.9146 2.00000 127 -6.9067 2.00000 128 -6.8970 2.00000 129 -6.7462 2.00000 130 -6.7196 2.00000 131 -6.6763 2.00000 132 -6.6375 2.00000 133 -6.5419 2.00000 134 -6.5352 2.00000 135 -6.5311 2.00000 136 -6.5038 2.00000 137 -6.3897 2.00000 138 -6.3457 2.00000 139 -6.3275 2.00000 140 -6.3084 2.00000 141 -6.2981 2.00000 142 -6.1956 2.00000 143 -6.1741 2.00000 144 -6.1706 2.00000 145 -5.9978 2.00000 146 -5.9776 2.00000 147 -5.7964 2.00000 148 -5.7754 2.00000 149 -5.4333 2.00000 150 -5.4214 2.00000 151 -5.3141 2.00000 152 -5.2667 2.00000 153 -5.2403 2.00000 154 -5.2343 2.00000 155 -4.9125 2.00000 156 -4.9109 2.00000 157 -4.7748 2.00000 158 -4.7104 2.00000 159 -4.6485 2.00000 160 -4.5925 2.00000 161 -4.5363 2.00000 162 -4.4451 2.00000 163 -4.4187 2.00000 164 -4.4072 2.00000 165 -4.1930 2.00000 166 -4.1474 2.00000 167 -4.1352 2.00000 168 -4.1150 2.00000 169 -3.7940 2.00000 170 -3.7658 2.00000 171 -3.6920 2.00000 172 -3.6022 2.00000 173 -3.5709 2.00000 174 -3.5262 2.00000 175 -3.4943 2.00000 176 -3.4660 2.00000 177 -3.4518 2.00000 178 -3.4391 2.00000 179 -3.4036 2.00000 180 -3.3937 2.00000 181 -3.3223 2.00000 182 -3.2400 2.00000 183 -3.2291 2.00000 184 -3.2055 2.00000 185 -3.1929 2.00000 186 -3.1929 2.00000 187 -3.1422 2.00000 188 -3.1421 2.00000 189 -3.1201 2.00000 190 -3.0734 2.00000 191 -3.0594 2.00000 192 -3.0582 2.00000 193 -3.0305 2.00000 194 -2.9426 2.00000 195 -2.9299 2.00000 196 -2.9228 2.00000 197 -2.8875 2.00000 198 -2.8401 2.00000 199 -2.8272 2.00000 200 -2.8198 2.00000 201 -2.7368 2.00000 202 -2.7306 2.00000 203 -2.6640 2.00000 204 -2.6639 2.00000 205 -2.6247 2.00000 206 -2.6228 2.00000 207 -2.5878 2.00000 208 -2.5755 2.00000 209 -2.4417 2.00000 210 -2.4131 2.00000 211 -2.3317 2.00000 212 -2.3286 2.00000 213 -2.3020 2.00000 214 -2.2475 2.00000 215 -2.2374 2.00000 216 -2.2060 2.00000 217 -2.1108 2.00000 218 -2.0761 2.00000 219 -2.0732 2.00000 220 -1.9747 2.00000 221 -1.8839 2.00000 222 -1.8599 2.00000 223 -1.8088 2.00000 224 -1.8022 2.00000 225 -1.7838 2.00000 226 -1.7758 2.00000 227 -1.7170 2.00000 228 -1.6819 2.00000 229 -1.6750 2.00000 230 -1.6632 2.00000 231 -1.6510 2.00000 232 -1.6307 2.00000 233 -1.6228 2.00000 234 -1.5978 2.00000 235 -1.5393 2.00000 236 -1.5337 2.00000 237 -1.4068 2.00000 238 -1.3849 2.00000 239 -1.3769 2.00000 240 -1.3355 2.00000 241 -1.3261 2.00000 242 -1.3121 2.00000 243 -1.2552 2.00000 244 -1.2407 2.00000 245 -1.2098 2.00000 246 -1.1482 2.00000 247 -1.1151 2.00000 248 -1.1046 2.00000 249 -1.0800 2.00000 250 -1.0736 2.00000 251 -1.0667 2.00000 252 -1.0496 2.00000 253 -1.0097 2.00000 254 -0.9952 2.00000 255 -0.9947 2.00000 256 -0.9663 2.00000 257 -0.9456 2.00000 258 -0.9363 2.00000 259 -0.9237 2.00000 260 -0.9138 2.00000 261 -0.8984 2.00000 262 -0.8870 2.00000 263 -0.8698 2.00000 264 -0.8592 2.00000 265 -0.8580 2.00000 266 -0.8286 2.00000 267 -0.8094 2.00000 268 -0.8076 2.00000 269 -0.7935 2.00000 270 -0.7855 2.00000 271 -0.7731 2.00000 272 -0.7714 2.00000 273 -0.7103 2.00000 274 -0.6894 2.00000 275 -0.6431 2.00000 276 -0.6111 2.00000 277 -0.6015 2.00000 278 -0.5462 2.00000 279 -0.4291 2.00000 280 -0.4213 2.00000 281 5.2766 0.00000 282 5.5936 0.00000 283 5.6899 0.00000 284 5.7645 0.00000 285 6.2870 0.00000 286 6.4534 0.00000 287 6.6005 0.00000 288 6.6019 0.00000 289 6.8413 0.00000 290 6.8707 0.00000 291 7.0492 0.00000 292 7.1340 0.00000 293 7.1483 0.00000 294 7.1901 0.00000 295 7.2340 0.00000 296 7.3254 0.00000 297 7.3370 0.00000 298 7.4246 0.00000 299 7.4987 0.00000 300 7.5515 0.00000 301 7.5520 0.00000 302 7.6279 0.00000 303 7.6341 0.00000 304 7.7535 0.00000 305 7.7633 0.00000 306 7.8166 0.00000 307 7.8790 0.00000 308 7.9007 0.00000 309 7.9117 0.00000 310 7.9456 0.00000 311 7.9617 0.00000 312 7.9911 0.00000 313 8.0167 0.00000 314 8.0719 0.00000 315 8.1020 0.00000 316 8.1281 0.00000 317 8.1359 0.00000 318 8.1805 0.00000 319 8.1932 0.00000 320 8.2474 0.00000 321 8.3347 0.00000 322 8.3677 0.00000 323 8.4160 0.00000 324 8.4422 0.00000 325 8.4545 0.00000 326 8.4649 0.00000 327 8.5299 0.00000 328 8.5307 0.00000 329 8.5861 0.00000 330 8.5888 0.00000 331 8.6335 0.00000 332 8.6604 0.00000 333 8.6901 0.00000 334 8.7502 0.00000 335 8.7702 0.00000 336 8.7970 0.00000 337 8.8126 0.00000 338 8.8243 0.00000 339 8.8948 0.00000 340 8.8956 0.00000 341 8.9194 0.00000 342 8.9544 0.00000 343 9.0352 0.00000 344 9.0399 0.00000 345 9.0702 0.00000 346 9.0760 0.00000 347 9.0919 0.00000 348 9.1091 0.00000 349 9.1530 0.00000 350 9.2332 0.00000 351 9.2406 0.00000 352 9.2589 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0338 2.00000 2 -28.0338 2.00000 3 -27.7607 2.00000 4 -27.7607 2.00000 5 -27.5768 2.00000 6 -27.5768 2.00000 7 -27.5701 2.00000 8 -27.5700 2.00000 9 -23.3935 2.00000 10 -23.3873 2.00000 11 -23.3284 2.00000 12 -23.3220 2.00000 13 -23.1955 2.00000 14 -23.1853 2.00000 15 -23.1333 2.00000 16 -23.1292 2.00000 17 -20.2958 2.00000 18 -20.2931 2.00000 19 -19.9487 2.00000 20 -19.9366 2.00000 21 -19.8295 2.00000 22 -19.7863 2.00000 23 -19.7719 2.00000 24 -19.7699 2.00000 25 -19.7508 2.00000 26 -19.6962 2.00000 27 -19.6904 2.00000 28 -19.6894 2.00000 29 -19.5923 2.00000 30 -19.5909 2.00000 31 -19.5452 2.00000 32 -19.5347 2.00000 33 -19.5159 2.00000 34 -19.5094 2.00000 35 -19.4617 2.00000 36 -19.3939 2.00000 37 -19.3004 2.00000 38 -19.2602 2.00000 39 -19.2116 2.00000 40 -19.2096 2.00000 41 -19.1712 2.00000 42 -19.1416 2.00000 43 -19.1054 2.00000 44 -19.1052 2.00000 45 -19.1033 2.00000 46 -19.0975 2.00000 47 -19.0884 2.00000 48 -19.0793 2.00000 49 -19.0323 2.00000 50 -19.0279 2.00000 51 -19.0167 2.00000 52 -18.9946 2.00000 53 -18.9861 2.00000 54 -18.9560 2.00000 55 -18.9418 2.00000 56 -18.9360 2.00000 57 -18.9058 2.00000 58 -18.9036 2.00000 59 -18.8810 2.00000 60 -18.8632 2.00000 61 -18.8292 2.00000 62 -18.8078 2.00000 63 -13.5616 2.00000 64 -13.5610 2.00000 65 -13.0688 2.00000 66 -13.0686 2.00000 67 -12.9254 2.00000 68 -12.9239 2.00000 69 -12.7903 2.00000 70 -12.7865 2.00000 71 -11.5579 2.00000 72 -11.5576 2.00000 73 -11.5327 2.00000 74 -11.5297 2.00000 75 -11.5140 2.00000 76 -11.5138 2.00000 77 -11.3038 2.00000 78 -11.3029 2.00000 79 -11.2653 2.00000 80 -11.2632 2.00000 81 -11.2525 2.00000 82 -11.2524 2.00000 83 -11.1716 2.00000 84 -11.1619 2.00000 85 -11.1277 2.00000 86 -11.1234 2.00000 87 -11.0950 2.00000 88 -11.0912 2.00000 89 -11.0760 2.00000 90 -11.0753 2.00000 91 -11.0751 2.00000 92 -11.0712 2.00000 93 -11.0579 2.00000 94 -11.0564 2.00000 95 -9.3942 2.00000 96 -9.2556 2.00000 97 -9.1794 2.00000 98 -9.1546 2.00000 99 -9.0455 2.00000 100 -9.0050 2.00000 101 -8.9591 2.00000 102 -8.8005 2.00000 103 -8.1423 2.00000 104 -8.1258 2.00000 105 -7.8474 2.00000 106 -7.8301 2.00000 107 -7.8169 2.00000 108 -7.7626 2.00000 109 -7.6861 2.00000 110 -7.6499 2.00000 111 -7.6295 2.00000 112 -7.6212 2.00000 113 -7.5274 2.00000 114 -7.5225 2.00000 115 -7.4978 2.00000 116 -7.4858 2.00000 117 -7.4816 2.00000 118 -7.4405 2.00000 119 -7.3687 2.00000 120 -7.3523 2.00000 121 -7.2649 2.00000 122 -7.2129 2.00000 123 -7.2090 2.00000 124 -7.1544 2.00000 125 -7.0194 2.00000 126 -6.8986 2.00000 127 -6.8862 2.00000 128 -6.8851 2.00000 129 -6.7524 2.00000 130 -6.7382 2.00000 131 -6.7132 2.00000 132 -6.5855 2.00000 133 -6.5844 2.00000 134 -6.5707 2.00000 135 -6.5061 2.00000 136 -6.4875 2.00000 137 -6.3897 2.00000 138 -6.3322 2.00000 139 -6.3174 2.00000 140 -6.3020 2.00000 141 -6.2994 2.00000 142 -6.2135 2.00000 143 -6.1970 2.00000 144 -6.1443 2.00000 145 -6.0141 2.00000 146 -5.9581 2.00000 147 -5.7896 2.00000 148 -5.7873 2.00000 149 -5.4187 2.00000 150 -5.4045 2.00000 151 -5.3157 2.00000 152 -5.3102 2.00000 153 -5.2467 2.00000 154 -5.2047 2.00000 155 -4.9424 2.00000 156 -4.8945 2.00000 157 -4.7747 2.00000 158 -4.7228 2.00000 159 -4.6505 2.00000 160 -4.5647 2.00000 161 -4.5150 2.00000 162 -4.4613 2.00000 163 -4.4453 2.00000 164 -4.4062 2.00000 165 -4.1812 2.00000 166 -4.1529 2.00000 167 -4.1385 2.00000 168 -4.1229 2.00000 169 -3.7882 2.00000 170 -3.7660 2.00000 171 -3.6969 2.00000 172 -3.6222 2.00000 173 -3.5494 2.00000 174 -3.5164 2.00000 175 -3.4811 2.00000 176 -3.4667 2.00000 177 -3.4451 2.00000 178 -3.4438 2.00000 179 -3.4175 2.00000 180 -3.3930 2.00000 181 -3.2806 2.00000 182 -3.2769 2.00000 183 -3.2606 2.00000 184 -3.2064 2.00000 185 -3.1987 2.00000 186 -3.1426 2.00000 187 -3.1305 2.00000 188 -3.1080 2.00000 189 -3.0960 2.00000 190 -3.0920 2.00000 191 -3.0742 2.00000 192 -3.0628 2.00000 193 -3.0480 2.00000 194 -2.9801 2.00000 195 -2.9626 2.00000 196 -2.9145 2.00000 197 -2.8682 2.00000 198 -2.8456 2.00000 199 -2.8159 2.00000 200 -2.8121 2.00000 201 -2.7275 2.00000 202 -2.6901 2.00000 203 -2.6875 2.00000 204 -2.6630 2.00000 205 -2.6356 2.00000 206 -2.6086 2.00000 207 -2.5699 2.00000 208 -2.5592 2.00000 209 -2.4954 2.00000 210 -2.4216 2.00000 211 -2.3507 2.00000 212 -2.3051 2.00000 213 -2.3006 2.00000 214 -2.2421 2.00000 215 -2.2187 2.00000 216 -2.2138 2.00000 217 -2.1130 2.00000 218 -2.0854 2.00000 219 -2.0726 2.00000 220 -1.9797 2.00000 221 -1.8903 2.00000 222 -1.8663 2.00000 223 -1.8292 2.00000 224 -1.8021 2.00000 225 -1.7928 2.00000 226 -1.7667 2.00000 227 -1.7063 2.00000 228 -1.6876 2.00000 229 -1.6850 2.00000 230 -1.6637 2.00000 231 -1.6478 2.00000 232 -1.6259 2.00000 233 -1.6035 2.00000 234 -1.5956 2.00000 235 -1.5431 2.00000 236 -1.5123 2.00000 237 -1.4131 2.00000 238 -1.3974 2.00000 239 -1.3554 2.00000 240 -1.3398 2.00000 241 -1.3256 2.00000 242 -1.3096 2.00000 243 -1.3001 2.00000 244 -1.2759 2.00000 245 -1.1855 2.00000 246 -1.1449 2.00000 247 -1.1215 2.00000 248 -1.1072 2.00000 249 -1.0874 2.00000 250 -1.0599 2.00000 251 -1.0482 2.00000 252 -1.0338 2.00000 253 -1.0035 2.00000 254 -0.9712 2.00000 255 -0.9660 2.00000 256 -0.9631 2.00000 257 -0.9495 2.00000 258 -0.9210 2.00000 259 -0.9197 2.00000 260 -0.9154 2.00000 261 -0.9146 2.00000 262 -0.9108 2.00000 263 -0.9075 2.00000 264 -0.8599 2.00000 265 -0.8422 2.00000 266 -0.8315 2.00000 267 -0.8290 2.00000 268 -0.8026 2.00000 269 -0.7828 2.00000 270 -0.7822 2.00000 271 -0.7759 2.00000 272 -0.7603 2.00000 273 -0.7260 2.00000 274 -0.6906 2.00000 275 -0.6510 2.00000 276 -0.6240 2.00000 277 -0.5965 2.00000 278 -0.5370 2.00000 279 -0.4273 2.00000 280 -0.4167 2.00000 281 5.3633 0.00000 282 5.6004 0.00000 283 5.7953 0.00000 284 5.8798 0.00000 285 5.9435 0.00000 286 6.2208 0.00000 287 6.5113 0.00000 288 6.6941 0.00000 289 6.7936 0.00000 290 6.8763 0.00000 291 7.1437 0.00000 292 7.1586 0.00000 293 7.2334 0.00000 294 7.2460 0.00000 295 7.3019 0.00000 296 7.3064 0.00000 297 7.3729 0.00000 298 7.4506 0.00000 299 7.4776 0.00000 300 7.5340 0.00000 301 7.5804 0.00000 302 7.7071 0.00000 303 7.7480 0.00000 304 7.7610 0.00000 305 7.7863 0.00000 306 7.7959 0.00000 307 7.8055 0.00000 308 7.8503 0.00000 309 7.8855 0.00000 310 7.9659 0.00000 311 8.0434 0.00000 312 8.0465 0.00000 313 8.0516 0.00000 314 8.1021 0.00000 315 8.1067 0.00000 316 8.1241 0.00000 317 8.1430 0.00000 318 8.2106 0.00000 319 8.2435 0.00000 320 8.2456 0.00000 321 8.2481 0.00000 322 8.2775 0.00000 323 8.2917 0.00000 324 8.3311 0.00000 325 8.4398 0.00000 326 8.4514 0.00000 327 8.4738 0.00000 328 8.5905 0.00000 329 8.6206 0.00000 330 8.6216 0.00000 331 8.6288 0.00000 332 8.6619 0.00000 333 8.6749 0.00000 334 8.7012 0.00000 335 8.7193 0.00000 336 8.7718 0.00000 337 8.8019 0.00000 338 8.8064 0.00000 339 8.8308 0.00000 340 8.8440 0.00000 341 8.9309 0.00000 342 8.9461 0.00000 343 9.0054 0.00000 344 9.0530 0.00000 345 9.0635 0.00000 346 9.1158 0.00000 347 9.1595 0.00000 348 9.1905 0.00000 349 9.2144 0.00000 350 9.2414 0.00000 351 9.2833 0.00000 352 9.3410 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.720 0.140 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 0.140 -2.153 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.737 -0.000 -0.000 -16.491 -0.000 -0.000 -0.001 -0.001 -0.000 -16.741 0.001 -0.000 -16.495 0.001 -0.002 -0.003 -0.000 0.001 -16.741 -0.000 0.001 -16.494 -0.000 -0.000 -16.491 -0.000 -0.000 -16.241 -0.000 -0.000 -0.001 -0.001 -0.000 -16.495 0.001 -0.000 -16.245 0.001 -0.002 -0.003 -0.000 0.001 -16.494 -0.000 0.001 -16.244 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.014 -0.042 0.000 0.014 0.042 0.000 0.000 0.001 -0.001 0.001 -0.006 0.219 0.000 0.067 0.075 0.000 -0.058 -0.051 0.000 0.000 0.001 -0.001 -0.002 0.000 0.000 3.445 0.000 0.000 -1.405 0.000 0.000 0.042 0.004 0.000 0.000 0.000 -0.014 0.067 0.000 3.220 -0.012 0.000 -1.226 0.020 0.000 0.000 0.034 -0.010 -0.006 -0.042 0.075 0.000 -0.012 3.221 0.000 0.020 -1.220 0.000 0.000 -0.029 -0.015 0.005 0.000 0.000 -1.405 0.000 0.000 1.377 0.000 0.000 -0.032 -0.003 0.000 0.000 0.000 0.014 -0.058 0.000 -1.226 0.020 0.000 1.241 -0.027 0.000 0.000 -0.028 0.013 0.005 0.042 -0.051 0.000 0.020 -1.220 0.000 -0.027 1.230 0.000 0.000 0.023 0.014 -0.001 0.000 0.000 0.042 0.000 0.000 -0.032 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.004 0.000 0.000 -0.003 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.034 -0.029 0.000 -0.028 0.023 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.001 0.000 -0.010 -0.015 0.000 0.013 0.014 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.006 0.005 0.000 0.005 -0.001 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2979505 Edisp (eV): -12.47250 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1153.69541 1153.69541 1153.69541 Ewald -5266.63142 -8063.76183 -7641.19047 -0.00000 0.00000 397.63050 Hartree 5867.55990 3984.89504 4232.28715 0.00003 0.00000 352.53793 E(xc) -2509.20495 -2514.29897 -2512.40325 0.00016 0.00002 0.77534 Local -8859.54329 -4375.06910 -4941.11981 0.00162 0.00002 -766.72282 n-local -687.28839 -696.26584 -694.28871 -0.01304 -0.00033 -2.29915 augment 156.35018 168.30308 160.65116 -0.00077 -0.00007 2.13478 Kinetic 10158.66031 10356.94581 10256.36996 0.06398 0.00420 15.77236 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.33314 -14.01413 -13.80276 -0.00000 0.00000 0.46385 ------------------------------------------------------------------------------------- Total 0.26461 0.42947 0.19866 0.00000 0.00000 0.29278 in kB 0.28325 0.45974 0.21266 0.00000 0.00000 0.31342 external pressure = 0.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1496.70 direct lattice vectors reciprocal lattice vectors 19.620824711 0.000000000 -0.154977421 0.051003725 -0.061994728 0.004743626 9.810412355 8.065201896 -0.077488710 0.000000000 0.123989457 0.000000000 -0.880296850 0.000000000 9.465000430 0.000835122 0.000000000 0.105730070 length of vectors 19.621436755 12.700302229 9.505848499 0.080419079 0.123989457 0.105733368 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.137E+03 -.119E-05 0.631E+02 0.136E+03 -.324E-11 -.635E+02 0.103E+01 0.136E-19 0.383E+00 0.838E-03 -.243E-06 -.199E-02 0.137E+03 0.119E-05 -.631E+02 -.136E+03 0.138E-11 0.635E+02 -.103E+01 -.136E-19 -.383E+00 -.838E-03 0.243E-06 0.199E-02 -.142E+03 0.187E-05 0.820E+02 0.142E+03 0.557E-12 -.818E+02 0.704E+00 -.339E-20 -.210E+00 0.859E-03 0.246E-06 -.262E-02 0.142E+03 -.187E-05 -.820E+02 -.142E+03 -.249E-11 0.818E+02 -.704E+00 0.339E-20 0.210E+00 -.859E-03 -.246E-06 0.262E-02 -.250E+02 -.751E+02 -.702E+02 0.244E+02 0.745E+02 0.706E+02 0.465E+00 0.620E+00 -.270E+00 0.363E-02 -.300E-02 -.154E-02 0.250E+02 -.751E+02 0.702E+02 -.244E+02 0.745E+02 -.706E+02 -.465E+00 0.620E+00 0.270E+00 -.363E-02 -.300E-02 0.154E-02 0.250E+02 0.751E+02 0.702E+02 -.244E+02 -.745E+02 -.706E+02 -.465E+00 -.620E+00 0.270E+00 -.363E-02 0.300E-02 0.154E-02 -.250E+02 0.751E+02 -.702E+02 0.244E+02 -.745E+02 0.706E+02 0.465E+00 -.620E+00 -.270E+00 0.363E-02 0.300E-02 -.154E-02 -.490E-12 -.229E-13 -.240E-11 -.701E-12 0.979E-12 -.108E-12 0.000E+00 0.000E+00 0.414E-24 0.656E-12 -.298E-12 -.187E-12 -.291E-13 0.677E-13 -.215E-15 -.170E-12 -.214E-12 -.119E-14 -.258E-25 0.000E+00 0.103E-24 0.513E-12 0.354E-12 -.231E-12 -.210E-13 -.383E-13 0.288E-14 -.311E-11 0.775E-11 0.172E-11 0.300E-23 0.000E+00 0.331E-23 -.104E-11 0.194E-12 0.715E-12 -.553E-12 -.417E-12 0.199E-11 -.916E-13 -.106E-12 0.833E-14 -.103E-23 0.000E+00 0.000E+00 -.247E-12 -.121E-12 -.123E-12 0.292E+01 0.171E+01 0.218E+01 -.292E+01 -.139E+01 -.241E+01 -.634E-02 -.236E+00 0.207E+00 0.300E-03 -.258E-03 0.495E-03 -.292E+01 0.171E+01 -.218E+01 0.292E+01 -.139E+01 0.241E+01 0.634E-02 -.236E+00 -.207E+00 -.299E-03 -.258E-03 -.495E-03 -.292E+01 -.171E+01 -.218E+01 0.292E+01 0.139E+01 0.241E+01 0.634E-02 0.236E+00 -.207E+00 -.300E-03 0.258E-03 -.495E-03 0.292E+01 -.171E+01 0.218E+01 -.292E+01 0.139E+01 -.241E+01 -.634E-02 0.236E+00 0.207E+00 0.299E-03 0.258E-03 0.495E-03 -.503E+02 0.277E+01 -.593E+01 0.493E+02 -.474E+01 0.576E+01 0.103E+01 0.200E+01 0.167E+00 0.282E-02 -.311E-02 -.153E-02 0.503E+02 0.277E+01 0.593E+01 -.493E+02 -.474E+01 -.576E+01 -.103E+01 0.200E+01 -.167E+00 -.282E-02 -.311E-02 0.153E-02 0.503E+02 -.277E+01 0.593E+01 -.493E+02 0.474E+01 -.576E+01 -.103E+01 -.200E+01 -.167E+00 -.282E-02 0.311E-02 0.153E-02 -.503E+02 -.277E+01 -.593E+01 0.493E+02 0.474E+01 0.576E+01 0.103E+01 -.200E+01 0.167E+00 0.282E-02 0.311E-02 -.153E-02 0.492E+02 -.499E+01 0.156E+01 -.517E+02 0.662E+01 -.937E+00 0.243E+01 -.158E+01 -.606E+00 -.236E-02 0.968E-03 -.924E-03 -.492E+02 -.499E+01 -.156E+01 0.517E+02 0.662E+01 0.937E+00 -.243E+01 -.158E+01 0.606E+00 0.236E-02 0.968E-03 0.924E-03 -.492E+02 0.499E+01 -.156E+01 0.517E+02 -.662E+01 0.937E+00 -.243E+01 0.158E+01 0.606E+00 0.236E-02 -.968E-03 0.924E-03 0.492E+02 0.499E+01 0.156E+01 -.517E+02 -.662E+01 -.937E+00 0.243E+01 0.158E+01 -.606E+00 -.236E-02 -.968E-03 -.924E-03 -.478E+01 0.189E-05 -.525E+02 0.446E+01 0.137E-12 0.528E+02 0.301E+00 0.000E+00 -.257E+00 0.603E-03 0.353E-06 -.193E-03 0.478E+01 -.189E-05 0.525E+02 -.446E+01 -.326E-11 -.528E+02 -.301E+00 0.000E+00 0.257E+00 -.603E-03 -.353E-06 0.193E-03 0.984E+01 0.491E-06 0.500E+02 -.987E+01 -.667E-11 -.505E+02 -.735E-02 0.542E-19 0.419E+00 0.376E-02 -.607E-07 0.722E-04 -.984E+01 -.491E-06 -.500E+02 0.987E+01 0.302E-11 0.505E+02 0.735E-02 -.542E-19 -.419E+00 -.376E-02 0.607E-07 -.722E-04 0.225E+02 -.808E+02 0.311E+02 -.227E+02 0.810E+02 -.316E+02 0.180E+00 -.154E+00 0.425E+00 0.263E-02 -.160E-02 0.197E-02 -.225E+02 -.808E+02 -.311E+02 0.227E+02 0.810E+02 0.316E+02 -.180E+00 -.154E+00 -.425E+00 -.263E-02 -.160E-02 -.197E-02 -.225E+02 0.808E+02 -.311E+02 0.227E+02 -.810E+02 0.316E+02 -.180E+00 0.154E+00 -.425E+00 -.263E-02 0.160E-02 -.197E-02 0.225E+02 0.808E+02 0.311E+02 -.227E+02 -.810E+02 -.316E+02 0.180E+00 0.154E+00 0.425E+00 0.263E-02 0.160E-02 0.197E-02 0.251E+02 -.211E+03 0.111E+03 -.362E+02 0.245E+03 -.132E+03 0.111E+02 -.347E+02 0.216E+02 0.508E-03 0.107E-02 0.336E-02 -.251E+02 -.211E+03 -.111E+03 0.362E+02 0.245E+03 0.132E+03 -.111E+02 -.347E+02 -.216E+02 -.509E-03 0.107E-02 -.336E-02 -.251E+02 0.211E+03 -.111E+03 0.362E+02 -.245E+03 0.132E+03 -.111E+02 0.347E+02 -.216E+02 -.508E-03 -.107E-02 -.336E-02 0.251E+02 0.211E+03 0.111E+03 -.362E+02 -.245E+03 -.132E+03 0.111E+02 0.347E+02 0.216E+02 0.509E-03 -.107E-02 0.336E-02 0.130E+02 0.218E+03 0.111E+03 -.214E+02 -.255E+03 -.134E+03 0.847E+01 0.362E+02 0.235E+02 0.490E-03 -.686E-02 -.270E-02 -.130E+02 0.218E+03 -.111E+03 0.214E+02 -.255E+03 0.134E+03 -.847E+01 0.362E+02 -.235E+02 -.489E-03 -.686E-02 0.270E-02 -.130E+02 -.218E+03 -.111E+03 0.214E+02 0.255E+03 0.134E+03 -.847E+01 -.362E+02 -.235E+02 -.490E-03 0.686E-02 0.270E-02 0.130E+02 -.218E+03 0.111E+03 -.214E+02 0.255E+03 -.134E+03 0.847E+01 -.362E+02 0.235E+02 0.489E-03 0.686E-02 -.270E-02 0.341E+02 0.233E+02 -.230E+03 -.471E+02 -.263E+02 0.270E+03 0.130E+02 0.301E+01 -.406E+02 0.139E-02 -.330E-02 0.118E-02 -.341E+02 0.233E+02 0.230E+03 0.471E+02 -.263E+02 -.270E+03 -.130E+02 0.301E+01 0.406E+02 -.139E-02 -.330E-02 -.118E-02 -.341E+02 -.233E+02 0.230E+03 0.471E+02 0.263E+02 -.270E+03 -.130E+02 -.301E+01 0.406E+02 -.139E-02 0.330E-02 -.118E-02 0.341E+02 -.233E+02 -.230E+03 -.471E+02 0.263E+02 0.270E+03 0.130E+02 -.301E+01 -.406E+02 0.139E-02 0.330E-02 0.118E-02 -.102E+02 -.202E+03 0.967E+02 0.183E+01 0.236E+03 -.113E+03 0.839E+01 -.344E+02 0.164E+02 0.292E-02 -.297E-03 -.566E-02 0.102E+02 -.202E+03 -.967E+02 -.183E+01 0.236E+03 0.113E+03 -.839E+01 -.344E+02 -.164E+02 -.292E-02 -.297E-03 0.566E-02 0.102E+02 0.202E+03 -.967E+02 -.183E+01 -.236E+03 0.113E+03 -.839E+01 0.344E+02 -.164E+02 -.292E-02 0.297E-03 0.566E-02 -.102E+02 0.202E+03 0.967E+02 0.183E+01 -.236E+03 -.113E+03 0.839E+01 0.344E+02 0.164E+02 0.292E-02 0.297E-03 -.566E-02 0.144E+02 0.193E+03 0.971E+02 -.233E+02 -.226E+03 -.112E+03 0.894E+01 0.330E+02 0.150E+02 0.228E-02 -.139E-02 -.147E-02 -.144E+02 0.193E+03 -.971E+02 0.233E+02 -.226E+03 0.112E+03 -.894E+01 0.330E+02 -.150E+02 -.228E-02 -.139E-02 0.147E-02 -.144E+02 -.193E+03 -.971E+02 0.233E+02 0.226E+03 0.112E+03 -.894E+01 -.330E+02 -.150E+02 -.228E-02 0.139E-02 0.147E-02 0.144E+02 -.193E+03 0.971E+02 -.233E+02 0.226E+03 -.112E+03 0.894E+01 -.330E+02 0.150E+02 0.228E-02 0.139E-02 -.147E-02 0.258E+02 -.292E+02 -.204E+03 -.374E+02 0.338E+02 0.242E+03 0.115E+02 -.473E+01 -.379E+02 0.206E-02 0.874E-03 0.769E-03 -.258E+02 -.292E+02 0.204E+03 0.374E+02 0.338E+02 -.242E+03 -.115E+02 -.473E+01 0.379E+02 -.206E-02 0.874E-03 -.769E-03 -.258E+02 0.292E+02 0.204E+03 0.374E+02 -.338E+02 -.242E+03 -.115E+02 0.473E+01 0.379E+02 -.206E-02 -.874E-03 -.769E-03 0.258E+02 0.292E+02 -.204E+03 -.374E+02 -.338E+02 0.242E+03 0.115E+02 0.473E+01 -.379E+02 0.206E-02 -.874E-03 0.769E-03 -.245E+03 -.510E+02 -.702E+01 0.285E+03 0.581E+02 0.109E+02 -.402E+02 -.707E+01 -.393E+01 -.420E-04 -.164E-02 -.178E-02 0.245E+03 -.510E+02 0.702E+01 -.285E+03 0.581E+02 -.109E+02 0.402E+02 -.707E+01 0.393E+01 0.419E-04 -.164E-02 0.178E-02 0.245E+03 0.510E+02 0.702E+01 -.285E+03 -.581E+02 -.109E+02 0.402E+02 0.707E+01 0.393E+01 0.420E-04 0.164E-02 0.178E-02 -.245E+03 0.510E+02 -.702E+01 0.285E+03 -.581E+02 0.109E+02 -.402E+02 0.707E+01 -.393E+01 -.419E-04 0.164E-02 -.178E-02 -.274E+03 0.139E+02 0.117E+02 0.321E+03 -.153E+02 -.121E+02 -.471E+02 0.140E+01 0.321E+00 -.585E-03 0.157E-02 -.422E-03 0.274E+03 0.139E+02 -.117E+02 -.321E+03 -.153E+02 0.121E+02 0.471E+02 0.140E+01 -.321E+00 0.586E-03 0.157E-02 0.422E-03 0.274E+03 -.139E+02 -.117E+02 -.321E+03 0.153E+02 0.121E+02 0.471E+02 -.140E+01 -.321E+00 0.585E-03 -.157E-02 0.422E-03 -.274E+03 -.139E+02 0.117E+02 0.321E+03 0.153E+02 -.121E+02 -.471E+02 -.140E+01 0.321E+00 -.586E-03 -.157E-02 -.422E-03 0.117E+02 0.394E-05 -.103E+03 -.373E+02 0.103E-11 0.762E+02 0.255E+02 0.000E+00 0.269E+02 0.104E-01 -.184E-06 -.973E-02 -.117E+02 -.394E-05 0.103E+03 0.373E+02 -.279E-11 -.762E+02 -.255E+02 0.000E+00 -.269E+02 -.104E-01 0.184E-06 0.973E-02 0.750E+01 0.128E-04 -.108E+03 -.139E+02 0.936E-11 0.749E+02 0.644E+01 0.271E-19 0.333E+02 0.933E-02 -.672E-06 -.620E-02 -.750E+01 -.128E-04 0.108E+03 0.139E+02 -.535E-11 -.749E+02 -.644E+01 -.271E-19 -.333E+02 -.933E-02 0.672E-06 0.620E-02 0.207E+02 0.579E+02 -.627E+01 -.248E+02 -.236E+02 -.877E+00 0.403E+01 -.342E+02 0.709E+01 0.541E-03 0.164E-02 -.312E-02 -.207E+02 0.579E+02 0.627E+01 0.248E+02 -.236E+02 0.877E+00 -.403E+01 -.342E+02 -.709E+01 -.541E-03 0.164E-02 0.312E-02 -.207E+02 -.579E+02 0.627E+01 0.248E+02 0.236E+02 0.877E+00 -.403E+01 0.342E+02 -.709E+01 -.541E-03 -.164E-02 0.312E-02 0.207E+02 -.579E+02 -.627E+01 -.248E+02 0.236E+02 -.877E+00 0.403E+01 0.342E+02 0.709E+01 0.541E-03 -.164E-02 -.312E-02 0.104E+02 -.101E+03 0.159E+03 -.408E+02 0.888E+02 -.183E+03 0.303E+02 0.118E+02 0.240E+02 0.807E-02 -.388E-02 0.746E-02 -.104E+02 -.101E+03 -.159E+03 0.408E+02 0.888E+02 0.183E+03 -.303E+02 0.118E+02 -.240E+02 -.807E-02 -.388E-02 -.746E-02 -.104E+02 0.101E+03 -.159E+03 0.408E+02 -.888E+02 0.183E+03 -.303E+02 -.118E+02 -.240E+02 -.807E-02 0.388E-02 -.746E-02 0.104E+02 0.101E+03 0.159E+03 -.408E+02 -.888E+02 -.183E+03 0.303E+02 -.118E+02 0.240E+02 0.807E-02 0.388E-02 0.746E-02 -.134E+02 0.648E+02 0.116E+03 -.614E+01 -.352E+02 -.131E+03 0.194E+02 -.296E+02 0.145E+02 0.589E-02 0.230E-02 -.328E-02 0.134E+02 0.648E+02 -.116E+03 0.614E+01 -.352E+02 0.131E+03 -.194E+02 -.296E+02 -.145E+02 -.589E-02 0.230E-02 0.328E-02 0.134E+02 -.648E+02 -.116E+03 0.614E+01 0.352E+02 0.131E+03 -.194E+02 0.296E+02 -.145E+02 -.589E-02 -.230E-02 0.328E-02 -.134E+02 -.648E+02 0.116E+03 -.614E+01 0.352E+02 -.131E+03 0.194E+02 0.296E+02 0.145E+02 0.589E-02 -.230E-02 -.328E-02 -.202E+02 0.297E+02 -.349E+02 0.391E+02 -.676E+01 0.486E+02 -.188E+02 -.229E+02 -.136E+02 0.172E-02 0.170E-02 -.812E-03 0.202E+02 0.297E+02 0.349E+02 -.391E+02 -.676E+01 -.486E+02 0.188E+02 -.229E+02 0.136E+02 -.172E-02 0.170E-02 0.812E-03 0.202E+02 -.297E+02 0.349E+02 -.391E+02 0.676E+01 -.486E+02 0.188E+02 0.229E+02 0.136E+02 -.172E-02 -.170E-02 0.812E-03 -.202E+02 -.297E+02 -.349E+02 0.391E+02 0.676E+01 0.486E+02 -.188E+02 0.229E+02 -.136E+02 0.172E-02 -.170E-02 -.812E-03 0.351E+02 0.145E-04 -.581E+02 -.628E+02 0.325E-11 0.356E+02 0.277E+02 0.000E+00 0.225E+02 0.666E-02 -.530E-06 0.167E-02 -.351E+02 -.145E-04 0.581E+02 0.628E+02 -.172E-11 -.356E+02 -.277E+02 0.000E+00 -.225E+02 -.666E-02 0.530E-06 -.167E-02 -.724E+02 0.401E-05 -.103E+02 0.801E+02 0.741E-13 0.924E+01 -.768E+01 0.000E+00 0.104E+01 0.429E-03 -.232E-07 -.447E-03 0.724E+02 -.401E-05 0.103E+02 -.801E+02 -.381E-12 -.924E+01 0.768E+01 0.000E+00 -.104E+01 -.429E-03 0.232E-07 0.447E-03 0.428E+01 0.340E-06 -.962E+02 -.509E+01 0.111E-12 0.104E+03 0.742E+00 0.000E+00 -.823E+01 0.482E-03 -.351E-08 0.290E-03 -.428E+01 -.340E-06 0.962E+02 0.509E+01 -.459E-12 -.104E+03 -.742E+00 0.000E+00 0.823E+01 -.482E-03 0.351E-08 -.290E-03 -.536E+02 0.516E-05 -.345E+02 0.604E+02 0.140E-11 0.371E+02 -.677E+01 0.000E+00 -.245E+01 0.588E-03 -.118E-06 -.572E-03 0.536E+02 -.516E-05 0.345E+02 -.604E+02 -.780E-12 -.371E+02 0.677E+01 0.000E+00 0.245E+01 -.588E-03 0.118E-06 0.572E-03 0.448E+02 0.207E-06 -.929E+02 -.495E+02 0.198E-11 0.100E+03 0.461E+01 0.000E+00 -.704E+01 -.231E-03 -.596E-07 0.211E-04 -.448E+02 -.207E-06 0.929E+02 0.495E+02 -.151E-11 -.100E+03 -.461E+01 0.000E+00 0.704E+01 0.231E-03 0.596E-07 -.211E-04 -.369E+02 0.318E+02 -.460E+02 0.414E+02 -.342E+02 0.510E+02 -.450E+01 0.230E+01 -.492E+01 0.118E-03 0.144E-03 -.109E-03 0.369E+02 0.318E+02 0.460E+02 -.414E+02 -.342E+02 -.510E+02 0.450E+01 0.230E+01 0.492E+01 -.118E-03 0.144E-03 0.109E-03 0.369E+02 -.318E+02 0.460E+02 -.414E+02 0.342E+02 -.510E+02 0.450E+01 -.230E+01 0.492E+01 -.118E-03 -.144E-03 0.109E-03 -.369E+02 -.318E+02 -.460E+02 0.414E+02 0.342E+02 0.510E+02 -.450E+01 -.230E+01 -.492E+01 0.118E-03 -.144E-03 -.109E-03 0.432E+02 0.662E+02 0.218E+02 -.477E+02 -.723E+02 -.241E+02 0.452E+01 0.605E+01 0.235E+01 0.445E-03 0.418E-03 -.335E-04 -.432E+02 0.662E+02 -.218E+02 0.477E+02 -.723E+02 0.241E+02 -.452E+01 0.605E+01 -.235E+01 -.445E-03 0.418E-03 0.335E-04 -.432E+02 -.662E+02 -.218E+02 0.477E+02 0.723E+02 0.241E+02 -.452E+01 -.605E+01 -.235E+01 -.445E-03 -.418E-03 0.335E-04 0.432E+02 -.662E+02 0.218E+02 -.477E+02 0.723E+02 -.241E+02 0.452E+01 -.605E+01 0.235E+01 0.445E-03 -.418E-03 -.335E-04 -.673E+02 -.208E+02 0.364E+02 0.745E+02 0.209E+02 -.387E+02 -.731E+01 -.497E-01 0.232E+01 0.996E-03 -.478E-03 0.625E-03 0.673E+02 -.208E+02 -.364E+02 -.745E+02 0.209E+02 0.387E+02 0.731E+01 -.497E-01 -.232E+01 -.996E-03 -.478E-03 -.625E-03 0.673E+02 0.208E+02 -.364E+02 -.745E+02 -.209E+02 0.387E+02 0.731E+01 0.497E-01 -.232E+01 -.996E-03 0.478E-03 -.625E-03 -.673E+02 0.208E+02 0.364E+02 0.745E+02 -.209E+02 -.387E+02 -.731E+01 0.497E-01 0.232E+01 0.996E-03 0.478E-03 0.625E-03 -.458E+01 -.488E+02 -.257E+02 0.433E+01 0.530E+02 0.325E+02 0.357E+00 -.420E+01 -.683E+01 0.966E-03 -.982E-03 0.455E-03 0.458E+01 -.488E+02 0.257E+02 -.433E+01 0.530E+02 -.325E+02 -.357E+00 -.420E+01 0.683E+01 -.966E-03 -.982E-03 -.455E-03 0.458E+01 0.488E+02 0.257E+02 -.433E+01 -.530E+02 -.325E+02 -.357E+00 0.420E+01 0.683E+01 -.966E-03 0.982E-03 -.455E-03 -.458E+01 0.488E+02 -.257E+02 0.433E+01 -.530E+02 0.325E+02 0.357E+00 0.420E+01 -.683E+01 0.966E-03 0.982E-03 0.455E-03 -.638E+02 0.400E+02 0.431E+02 0.706E+02 -.431E+02 -.466E+02 -.673E+01 0.305E+01 0.351E+01 0.342E-03 0.495E-03 0.101E-03 0.638E+02 0.400E+02 -.431E+02 -.706E+02 -.431E+02 0.466E+02 0.673E+01 0.305E+01 -.351E+01 -.342E-03 0.495E-03 -.101E-03 0.638E+02 -.400E+02 -.431E+02 -.706E+02 0.431E+02 0.466E+02 0.673E+01 -.305E+01 -.351E+01 -.342E-03 -.495E-03 -.101E-03 -.638E+02 -.400E+02 0.431E+02 0.706E+02 0.431E+02 -.466E+02 -.673E+01 -.305E+01 0.351E+01 0.342E-03 -.495E-03 0.101E-03 0.126E+02 0.539E+02 -.266E+02 -.150E+02 -.591E+02 0.325E+02 0.251E+01 0.518E+01 -.589E+01 0.348E-03 0.405E-03 0.113E-03 -.126E+02 0.539E+02 0.266E+02 0.150E+02 -.591E+02 -.325E+02 -.251E+01 0.518E+01 0.589E+01 -.348E-03 0.405E-03 -.113E-03 -.126E+02 -.539E+02 0.266E+02 0.150E+02 0.591E+02 -.325E+02 -.251E+01 -.518E+01 0.589E+01 -.348E-03 -.405E-03 -.113E-03 0.126E+02 -.539E+02 -.266E+02 -.150E+02 0.591E+02 0.325E+02 0.251E+01 -.518E+01 -.589E+01 0.348E-03 -.405E-03 0.113E-03 -.707E+01 0.794E+02 -.310E+01 0.814E+01 -.871E+02 0.243E+01 -.112E+01 0.768E+01 0.641E+00 0.200E-03 0.554E-03 0.682E-04 0.707E+01 0.794E+02 0.310E+01 -.814E+01 -.871E+02 -.243E+01 0.112E+01 0.768E+01 -.641E+00 -.200E-03 0.554E-03 -.682E-04 0.707E+01 -.794E+02 0.310E+01 -.814E+01 0.871E+02 -.243E+01 0.112E+01 -.768E+01 -.641E+00 -.200E-03 -.554E-03 -.682E-04 -.707E+01 -.794E+02 -.310E+01 0.814E+01 0.871E+02 0.243E+01 -.112E+01 -.768E+01 0.641E+00 0.200E-03 -.554E-03 0.682E-04 0.422E+02 -.945E+01 0.191E+02 -.487E+02 0.110E+02 -.229E+02 0.652E+01 -.159E+01 0.383E+01 0.433E-03 0.310E-03 0.153E-03 -.422E+02 -.945E+01 -.191E+02 0.487E+02 0.110E+02 0.229E+02 -.652E+01 -.159E+01 -.383E+01 -.433E-03 0.310E-03 -.153E-03 -.422E+02 0.945E+01 -.191E+02 0.487E+02 -.110E+02 0.229E+02 -.652E+01 0.159E+01 -.383E+01 -.433E-03 -.310E-03 -.153E-03 0.422E+02 0.945E+01 0.191E+02 -.487E+02 -.110E+02 -.229E+02 0.652E+01 0.159E+01 0.383E+01 0.433E-03 -.310E-03 0.153E-03 -.576E+02 0.261E-05 0.148E+02 0.646E+02 0.143E-12 -.172E+02 -.698E+01 0.000E+00 0.246E+01 0.500E-03 -.632E-07 0.537E-04 0.576E+02 -.261E-05 -.148E+02 -.646E+02 -.107E-12 0.172E+02 0.698E+01 0.000E+00 -.246E+01 -.500E-03 0.632E-07 -.537E-04 0.134E+02 0.332E-06 -.804E+02 -.138E+02 0.417E-12 0.886E+02 0.399E+00 -.106E-21 -.811E+01 0.834E-03 -.317E-07 0.399E-03 -.134E+02 -.332E-06 0.804E+02 0.138E+02 -.228E-12 -.886E+02 -.399E+00 0.106E-21 0.811E+01 -.834E-03 0.317E-07 -.399E-03 ----------------------------------------------------------------------------------------------- -.619E-10 -.661E-10 0.121E-09 -.195E-12 0.923E-13 0.327E-12 0.266E-13 0.111E-14 -.355E-14 0.766E-11 -.189E-10 -.106E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25289 0.00000 3.89830 0.026050 -0.000000 -0.023608 5.48763 0.00000 5.41172 -0.026050 -0.000000 0.023608 2.91939 0.00000 8.72399 0.028365 -0.000000 -0.041782 15.82114 0.00000 0.58603 -0.028365 -0.000000 0.041782 22.70596 4.99620 7.80220 -0.029015 -0.007876 0.004525 15.65539 4.99620 1.35285 0.029015 -0.007876 -0.004525 5.84498 3.06900 1.43034 0.029015 0.007876 -0.004525 12.89555 3.06900 7.87969 -0.029015 0.007876 0.004525 9.37026 0.00000 4.65501 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.46506 4.03260 4.69376 0.000000 -0.000000 -0.000000 14.27547 4.03260 4.61627 0.000000 -0.000000 -0.000000 19.40409 4.00761 2.20440 -0.002437 0.073591 -0.017293 18.95727 4.00761 6.95064 0.002437 0.073591 0.017293 9.14685 4.05759 7.02813 0.002437 -0.073591 0.017293 9.59367 4.05759 2.28189 -0.002437 -0.073591 -0.017293 21.06641 5.32672 4.72493 -0.010143 0.028453 -0.008700 17.29494 5.32672 4.43012 0.010143 0.028453 0.008700 7.48453 2.73848 4.50761 0.010143 -0.028453 0.008700 11.25600 2.73848 4.80242 -0.010143 -0.028453 -0.008700 16.80567 2.72467 9.17707 -0.004432 0.040223 0.015730 21.55568 2.72467 -0.02203 0.004432 0.040223 -0.015730 11.74527 5.34053 0.05546 0.004432 -0.040223 -0.015730 6.99526 5.34053 9.25456 -0.004432 -0.040223 0.015730 3.90046 0.00000 2.50235 -0.016676 -0.000000 0.004762 14.84006 0.00000 6.80767 0.016676 -0.000000 -0.004762 2.12673 0.00000 5.61360 -0.016847 -0.000000 -0.036493 16.61380 0.00000 3.69642 0.016847 -0.000000 0.036493 23.08267 6.28295 1.12870 -0.047223 -0.008041 0.012654 15.27868 6.28295 8.02635 0.047223 -0.008041 -0.012654 5.46827 1.78225 8.10384 0.047223 0.008041 -0.012654 13.27226 1.78225 1.20619 -0.047223 0.008041 0.012654 20.19080 3.79685 8.54614 -0.037680 -0.012951 -0.039374 18.17055 3.79685 0.60890 0.037680 -0.012951 0.039374 8.36014 4.26835 0.68639 0.037680 0.012951 0.039374 10.38039 4.26835 8.62363 -0.037680 0.012951 -0.039374 20.66813 4.24058 3.81514 0.017303 0.019827 0.089936 17.69322 4.24058 5.33991 -0.017303 0.019827 -0.089936 7.88281 3.82462 5.41740 -0.017303 -0.019827 -0.089936 10.85772 3.82462 3.89263 0.017303 -0.019827 0.089936 20.50588 5.10156 6.07604 -0.012788 0.027755 -0.044751 17.85548 5.10156 3.07901 0.012788 0.027755 0.044751 8.04506 2.96365 3.15650 0.012788 -0.027755 0.044751 10.69546 2.96365 6.15353 -0.012788 -0.027755 -0.044751 20.61124 6.64965 4.18307 -0.005330 -0.004664 -0.009594 17.75011 6.64965 4.97197 0.005330 -0.004664 0.009594 7.93970 1.41556 5.04946 0.005330 0.004664 0.009594 10.80083 1.41556 4.26056 -0.005330 0.004664 -0.009594 20.15624 1.39173 8.97485 -0.062056 0.030354 -0.022864 18.20511 1.39173 0.18019 0.062056 0.030354 0.022864 8.39470 6.67347 0.25768 0.062056 -0.030354 0.022864 10.34583 6.67347 9.05234 -0.062056 -0.030354 -0.022864 21.04802 2.99342 1.36079 -0.058324 -0.088920 0.007782 17.31334 2.99342 7.79426 0.058324 -0.088920 -0.007782 7.50292 5.07178 7.87175 0.058324 0.088920 -0.007782 11.23760 5.07178 1.43828 -0.058324 0.088920 0.007782 22.55328 5.41396 4.82478 0.082991 -0.031286 -0.023583 15.80807 5.41396 4.33026 -0.082991 -0.031286 0.023583 5.99766 2.65124 4.40775 -0.082991 0.031286 0.023583 12.74287 2.65124 4.90227 0.082991 0.031286 -0.023583 3.40492 2.67654 0.12028 -0.032695 -0.006764 0.031872 15.33561 2.67654 9.18975 0.032695 -0.006764 -0.031872 25.14602 5.38866 9.11226 0.032695 0.006764 -0.031872 13.21533 5.38866 0.04279 -0.032695 0.006764 0.031872 0.80781 0.00000 2.16746 -0.086317 -0.000000 -0.108259 17.93272 0.00000 7.14256 0.086317 -0.000000 0.108259 9.82660 0.00000 6.64970 0.071253 -0.000000 0.038291 8.91393 0.00000 2.66033 -0.071253 -0.000000 -0.038291 3.54079 2.81883 6.12108 -0.005669 0.027146 -0.098463 15.19974 2.81883 3.18894 0.005669 0.027146 0.098463 25.01015 5.24638 3.11145 0.005669 -0.027146 0.098463 13.35120 5.24638 6.04360 -0.005669 -0.027146 -0.098463 20.07291 5.83108 1.49153 0.017112 0.046521 -0.033774 18.28845 5.83108 7.66352 -0.017112 0.046521 0.033774 8.47803 2.23412 7.74100 -0.017112 -0.046521 0.033774 10.26249 2.23412 1.56902 0.017112 -0.046521 -0.033774 19.47240 2.16759 6.18023 -0.087298 0.067182 -0.038643 18.88895 2.16759 2.97481 0.087298 0.067182 0.038643 9.07854 5.89762 3.05230 0.087298 -0.067182 0.038643 9.66199 5.89762 6.25772 -0.087298 -0.067182 -0.038643 3.55336 2.97825 3.19899 0.020078 0.084918 0.025780 15.18716 2.97825 6.11104 -0.020078 0.084918 -0.025780 24.99758 5.08695 6.03355 -0.020078 -0.084918 -0.025780 13.36378 5.08695 3.12150 0.020078 -0.084918 0.025780 12.08478 0.00000 7.89619 -0.014155 -0.000000 -0.007280 6.65575 0.00000 1.41383 0.014155 -0.000000 0.007280 1.79180 0.00000 2.04897 0.012675 -0.000000 -0.051462 16.94873 0.00000 7.26105 -0.012675 -0.000000 0.051462 0.72443 0.00000 3.14258 -0.073977 -0.000000 0.038408 18.01609 0.00000 6.16744 0.073977 -0.000000 -0.038408 10.76449 0.00000 7.00561 0.061623 -0.000000 0.045557 7.97604 0.00000 2.30442 -0.061623 -0.000000 -0.045557 9.29515 0.00000 7.46397 -0.082280 -0.000000 -0.012291 9.44538 0.00000 1.84606 0.082280 -0.000000 0.012291 4.17542 2.46632 6.81674 0.020275 -0.037685 0.038728 14.56511 2.46632 2.49328 -0.020275 -0.037685 -0.038728 24.37552 5.59888 2.41580 -0.020275 0.037685 -0.038728 13.98583 5.59888 6.73925 0.020275 0.037685 0.038728 2.99036 2.05214 5.83842 0.032950 -0.039344 0.007305 15.75017 2.05214 3.47160 -0.032950 -0.039344 -0.007305 25.56058 6.01306 3.39411 -0.032950 0.039344 -0.007305 12.80077 6.01306 5.76094 0.032950 0.039344 0.007305 21.02698 5.84515 1.21695 -0.054903 -0.002455 0.021227 17.33437 5.84515 7.93810 0.054903 -0.002455 -0.021227 7.52396 2.22005 8.01559 0.054903 0.002455 -0.021227 11.21657 2.22005 1.29444 -0.054903 0.002455 0.021227 20.05388 6.34706 2.32995 0.119752 -0.074921 -0.017138 18.30747 6.34706 6.82509 -0.119752 -0.074921 0.017138 8.49706 1.71814 6.90258 -0.119752 0.074921 0.017138 10.24347 1.71814 2.40744 0.119752 0.074921 -0.017138 20.28325 1.79307 5.78026 0.008972 -0.014830 0.002117 18.07810 1.79307 3.37479 -0.008972 -0.014830 -0.002117 8.26769 6.27213 3.45228 -0.008972 0.014830 -0.002117 10.47284 6.27213 5.85775 0.008972 0.014830 0.002117 19.19609 1.53780 6.87642 0.034866 -0.069814 -0.020407 19.16526 1.53780 2.27862 -0.034866 -0.069814 0.020407 9.35485 6.52740 2.35611 -0.034866 0.069814 0.020407 9.38568 6.52740 6.95391 0.034866 0.069814 -0.020407 3.68669 2.00404 3.11046 -0.031721 -0.002090 -0.018199 15.05384 2.00404 6.19957 0.031721 -0.002090 0.018199 24.86425 6.06116 6.12208 0.031721 0.002090 0.018199 13.49710 6.06116 3.03297 -0.031721 0.002090 -0.018199 22.33524 3.16573 2.54696 0.046347 -0.025881 0.031885 16.02611 3.16573 6.60809 -0.046347 -0.025881 -0.031885 6.21570 4.89947 6.68557 -0.046347 0.025881 -0.031885 12.52483 4.89947 2.62445 0.046347 0.025881 0.031885 13.03163 0.00000 7.59377 -0.014008 -0.000000 0.047672 5.70890 0.00000 1.71626 0.014008 -0.000000 -0.047672 12.06237 0.00000 8.87757 0.015053 -0.000000 -0.017157 6.67815 0.00000 0.43245 -0.015053 -0.000000 0.017157 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5117661212 eV energy without entropy= -688.5117661212 energy(sigma->0) = -688.51176612 d Force = 0.2115019E-01[ 0.102E-01, 0.321E-01] d Energy = 0.2035138E-01 0.799E-03 d Force =-0.1315749E+00[-0.119E+00,-0.144E+00] d Ewald = 0.8837904E+01-0.897E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020351 1 .order -0.020418 -0.031258 -0.009578 (g-gl).g = 0.701E-01 g.g = 0.747E-01 gl.gl = 0.716E-01 g(Force) = 0.717E-01 g(Stress)= 0.300E-02 ortho = 0.112E-02 gamma = 0.97940 trial = 0.41225 opt step = 0.59939 (harmonic = 0.59438) maximal distance =0.03370465 next E = -688.513934 (d E = -0.02252) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1364295E-01 (-0.3251518E+00) number of electron 559.9999967 magnetization augmentation part 35.1472758 magnetization free energy = -0.676025623951E+03 energy without entropy= -0.676025623951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.5267249E-02 (-0.7268155E-02) number of electron 559.9999967 magnetization augmentation part 35.1631920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9545 0.9545 free energy = -0.676030891200E+03 energy without entropy= -0.676030891200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5276767E-03 (-0.1768565E-03) number of electron 559.9999967 magnetization augmentation part 35.1664224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 1.0222 1.9261 free energy = -0.676030363524E+03 energy without entropy= -0.676030363524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5710648E-04 (-0.1133268E-03) number of electron 559.9999967 magnetization augmentation part 35.1646035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3752 2.2178 0.9539 0.9539 free energy = -0.676030306417E+03 energy without entropy= -0.676030306417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.8507952E-05 (-0.1827513E-04) number of electron 559.9999967 magnetization augmentation part 35.1636218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3657 2.4251 0.8668 1.0854 1.0854 free energy = -0.676030314925E+03 energy without entropy= -0.676030314925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5243011E-05 (-0.5215323E-05) number of electron 559.9999967 magnetization augmentation part 35.1636218 magnetization free energy = -0.676030320168E+03 energy without entropy= -0.676030320168E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3075 2 -35.3075 3 -35.0188 4 -35.0188 5 -34.8391 6 -34.8391 7 -34.8391 8 -34.8391 9 -38.8989 10 -39.5724 11 -38.8614 12 -38.8614 13 -38.7682 14 -38.7682 15 -38.7682 16 -38.7682 17 -94.9367 18 -94.9367 19 -94.9367 20 -94.9367 21 -94.7570 22 -94.7570 23 -94.7570 24 -94.7570 25 -93.8679 26 -93.8679 27 -93.5224 28 -93.5224 29 -93.1628 30 -93.1628 31 -93.1628 32 -93.1628 33 -74.2927 34 -74.2927 35 -74.2927 36 -74.2927 37 -74.4021 38 -74.4021 39 -74.4021 40 -74.4021 41 -74.4500 42 -74.4500 43 -74.4500 44 -74.4500 45 -74.5881 46 -74.5881 47 -74.5881 48 -74.5881 49 -74.4996 50 -74.4996 51 -74.4996 52 -74.4996 53 -74.4353 54 -74.4353 55 -74.4353 56 -74.4353 57 -74.5308 58 -74.5308 59 -74.5308 60 -74.5308 61 -74.0829 62 -74.0829 63 -74.0829 64 -74.0829 65 -75.5524 66 -75.5524 67 -74.9333 68 -74.9333 69 -75.0664 70 -75.0664 71 -75.0664 72 -75.0664 73 -74.6237 74 -74.6237 75 -74.6237 76 -74.6237 77 -75.0614 78 -75.0614 79 -75.0614 80 -75.0614 81 -74.8956 82 -74.8955 83 -74.8956 84 -74.8955 85 -74.9638 86 -74.9638 87 -38.8554 88 -38.8554 89 -39.3181 90 -39.3181 91 -37.9637 92 -37.9637 93 -39.0508 94 -39.0508 95 -38.1419 96 -38.1420 97 -38.1419 98 -38.1420 99 -38.6989 100 -38.6989 101 -38.6989 102 -38.6989 103 -37.9599 104 -37.9598 105 -37.9599 106 -37.9598 107 -38.3638 108 -38.3638 109 -38.3638 110 -38.3638 111 -38.7265 112 -38.7265 113 -38.7265 114 -38.7265 115 -38.7868 116 -38.7868 117 -38.7868 118 -38.7868 119 -38.4888 120 -38.4888 121 -38.4888 122 -38.4888 123 -38.1031 124 -38.1031 125 -38.1031 126 -38.1031 127 -38.4393 128 -38.4393 129 -38.6170 130 -38.6170 E-fermi : -0.1412 XC(G=0): -8.6364 alpha+bet : -7.8757 Fermi energy: -0.1412110881 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0308 2.00000 2 -28.0308 2.00000 3 -27.7583 2.00000 4 -27.7582 2.00000 5 -27.5753 2.00000 6 -27.5752 2.00000 7 -27.5686 2.00000 8 -27.5685 2.00000 9 -23.3853 2.00000 10 -23.3758 2.00000 11 -23.3165 2.00000 12 -23.3137 2.00000 13 -23.1994 2.00000 14 -23.1915 2.00000 15 -23.1397 2.00000 16 -23.1333 2.00000 17 -20.2964 2.00000 18 -20.2843 2.00000 19 -19.9434 2.00000 20 -19.9240 2.00000 21 -19.8086 2.00000 22 -19.7874 2.00000 23 -19.7803 2.00000 24 -19.7746 2.00000 25 -19.7323 2.00000 26 -19.7237 2.00000 27 -19.6798 2.00000 28 -19.6797 2.00000 29 -19.5965 2.00000 30 -19.5954 2.00000 31 -19.5440 2.00000 32 -19.5375 2.00000 33 -19.5132 2.00000 34 -19.5070 2.00000 35 -19.4432 2.00000 36 -19.4078 2.00000 37 -19.2842 2.00000 38 -19.2789 2.00000 39 -19.2057 2.00000 40 -19.1953 2.00000 41 -19.1536 2.00000 42 -19.1486 2.00000 43 -19.1171 2.00000 44 -19.1015 2.00000 45 -19.0976 2.00000 46 -19.0957 2.00000 47 -19.0745 2.00000 48 -19.0525 2.00000 49 -19.0495 2.00000 50 -19.0231 2.00000 51 -19.0034 2.00000 52 -18.9872 2.00000 53 -18.9709 2.00000 54 -18.9513 2.00000 55 -18.9458 2.00000 56 -18.9435 2.00000 57 -18.9156 2.00000 58 -18.9125 2.00000 59 -18.8852 2.00000 60 -18.8617 2.00000 61 -18.8317 2.00000 62 -18.8092 2.00000 63 -13.5533 2.00000 64 -13.5519 2.00000 65 -13.0702 2.00000 66 -13.0702 2.00000 67 -12.9275 2.00000 68 -12.9252 2.00000 69 -12.7917 2.00000 70 -12.7900 2.00000 71 -11.5543 2.00000 72 -11.5540 2.00000 73 -11.5296 2.00000 74 -11.5275 2.00000 75 -11.5082 2.00000 76 -11.5081 2.00000 77 -11.3023 2.00000 78 -11.3015 2.00000 79 -11.2632 2.00000 80 -11.2589 2.00000 81 -11.2508 2.00000 82 -11.2493 2.00000 83 -11.1679 2.00000 84 -11.1603 2.00000 85 -11.1269 2.00000 86 -11.1206 2.00000 87 -11.0928 2.00000 88 -11.0906 2.00000 89 -11.0747 2.00000 90 -11.0742 2.00000 91 -11.0720 2.00000 92 -11.0706 2.00000 93 -11.0567 2.00000 94 -11.0564 2.00000 95 -9.4834 2.00000 96 -9.2990 2.00000 97 -9.2522 2.00000 98 -9.1713 2.00000 99 -9.0666 2.00000 100 -8.8822 2.00000 101 -8.8479 2.00000 102 -8.7139 2.00000 103 -8.1511 2.00000 104 -8.1173 2.00000 105 -7.8277 2.00000 106 -7.8198 2.00000 107 -7.7928 2.00000 108 -7.7679 2.00000 109 -7.6920 2.00000 110 -7.6659 2.00000 111 -7.6205 2.00000 112 -7.5620 2.00000 113 -7.5434 2.00000 114 -7.5191 2.00000 115 -7.5132 2.00000 116 -7.4929 2.00000 117 -7.4603 2.00000 118 -7.4550 2.00000 119 -7.4024 2.00000 120 -7.3687 2.00000 121 -7.2654 2.00000 122 -7.2326 2.00000 123 -7.1356 2.00000 124 -7.0136 2.00000 125 -7.0001 2.00000 126 -6.9936 2.00000 127 -6.9722 2.00000 128 -6.9003 2.00000 129 -6.8180 2.00000 130 -6.7599 2.00000 131 -6.6209 2.00000 132 -6.6085 2.00000 133 -6.6024 2.00000 134 -6.5789 2.00000 135 -6.5431 2.00000 136 -6.4875 2.00000 137 -6.4387 2.00000 138 -6.3600 2.00000 139 -6.3286 2.00000 140 -6.2571 2.00000 141 -6.2414 2.00000 142 -6.2096 2.00000 143 -6.1272 2.00000 144 -6.1169 2.00000 145 -6.0049 2.00000 146 -5.9846 2.00000 147 -5.8101 2.00000 148 -5.7695 2.00000 149 -5.4345 2.00000 150 -5.4063 2.00000 151 -5.3075 2.00000 152 -5.2803 2.00000 153 -5.2698 2.00000 154 -5.2237 2.00000 155 -4.9282 2.00000 156 -4.8490 2.00000 157 -4.8360 2.00000 158 -4.6576 2.00000 159 -4.6344 2.00000 160 -4.6211 2.00000 161 -4.5708 2.00000 162 -4.4213 2.00000 163 -4.4150 2.00000 164 -4.3723 2.00000 165 -4.2344 2.00000 166 -4.2295 2.00000 167 -4.0622 2.00000 168 -4.0316 2.00000 169 -3.7959 2.00000 170 -3.6783 2.00000 171 -3.6480 2.00000 172 -3.6297 2.00000 173 -3.5271 2.00000 174 -3.5015 2.00000 175 -3.4930 2.00000 176 -3.4823 2.00000 177 -3.4669 2.00000 178 -3.4450 2.00000 179 -3.4095 2.00000 180 -3.4073 2.00000 181 -3.3926 2.00000 182 -3.3244 2.00000 183 -3.2799 2.00000 184 -3.2729 2.00000 185 -3.2584 2.00000 186 -3.2228 2.00000 187 -3.1864 2.00000 188 -3.1209 2.00000 189 -3.1115 2.00000 190 -3.0786 2.00000 191 -3.0563 2.00000 192 -3.0004 2.00000 193 -2.9998 2.00000 194 -2.9795 2.00000 195 -2.9624 2.00000 196 -2.9169 2.00000 197 -2.8764 2.00000 198 -2.8447 2.00000 199 -2.8096 2.00000 200 -2.7684 2.00000 201 -2.7585 2.00000 202 -2.6740 2.00000 203 -2.6212 2.00000 204 -2.6112 2.00000 205 -2.5965 2.00000 206 -2.5612 2.00000 207 -2.5596 2.00000 208 -2.4949 2.00000 209 -2.4699 2.00000 210 -2.4213 2.00000 211 -2.3699 2.00000 212 -2.3266 2.00000 213 -2.2974 2.00000 214 -2.2602 2.00000 215 -2.2051 2.00000 216 -2.1667 2.00000 217 -2.1188 2.00000 218 -2.0890 2.00000 219 -2.0249 2.00000 220 -1.9571 2.00000 221 -1.9369 2.00000 222 -1.8919 2.00000 223 -1.8516 2.00000 224 -1.8033 2.00000 225 -1.7939 2.00000 226 -1.7760 2.00000 227 -1.7684 2.00000 228 -1.7165 2.00000 229 -1.6601 2.00000 230 -1.6583 2.00000 231 -1.6329 2.00000 232 -1.6047 2.00000 233 -1.5840 2.00000 234 -1.5782 2.00000 235 -1.5225 2.00000 236 -1.5185 2.00000 237 -1.3946 2.00000 238 -1.3731 2.00000 239 -1.3706 2.00000 240 -1.3601 2.00000 241 -1.3264 2.00000 242 -1.2966 2.00000 243 -1.2442 2.00000 244 -1.2385 2.00000 245 -1.1927 2.00000 246 -1.1460 2.00000 247 -1.1377 2.00000 248 -1.1222 2.00000 249 -1.0906 2.00000 250 -1.0809 2.00000 251 -1.0519 2.00000 252 -1.0247 2.00000 253 -1.0124 2.00000 254 -0.9936 2.00000 255 -0.9661 2.00000 256 -0.9587 2.00000 257 -0.9575 2.00000 258 -0.9543 2.00000 259 -0.9192 2.00000 260 -0.8965 2.00000 261 -0.8928 2.00000 262 -0.8892 2.00000 263 -0.8832 2.00000 264 -0.8440 2.00000 265 -0.8409 2.00000 266 -0.8171 2.00000 267 -0.8045 2.00000 268 -0.7954 2.00000 269 -0.7822 2.00000 270 -0.7688 2.00000 271 -0.7350 2.00000 272 -0.7288 2.00000 273 -0.6997 2.00000 274 -0.6890 2.00000 275 -0.6177 2.00000 276 -0.6009 2.00000 277 -0.5962 2.00000 278 -0.5953 2.00000 279 -0.4296 2.00000 280 -0.4124 2.00000 281 4.5932 0.00000 282 5.6635 0.00000 283 5.8638 0.00000 284 6.2787 0.00000 285 6.4578 0.00000 286 6.5266 0.00000 287 6.5502 0.00000 288 6.7065 0.00000 289 6.7097 0.00000 290 6.7840 0.00000 291 7.0280 0.00000 292 7.0630 0.00000 293 7.0835 0.00000 294 7.1641 0.00000 295 7.2625 0.00000 296 7.2974 0.00000 297 7.3761 0.00000 298 7.4330 0.00000 299 7.4604 0.00000 300 7.5538 0.00000 301 7.6976 0.00000 302 7.7228 0.00000 303 7.7289 0.00000 304 7.7428 0.00000 305 7.7791 0.00000 306 7.8342 0.00000 307 7.8539 0.00000 308 7.8861 0.00000 309 7.9209 0.00000 310 8.0039 0.00000 311 8.0137 0.00000 312 8.0160 0.00000 313 8.0298 0.00000 314 8.0834 0.00000 315 8.1643 0.00000 316 8.1714 0.00000 317 8.1960 0.00000 318 8.2008 0.00000 319 8.2155 0.00000 320 8.2515 0.00000 321 8.2590 0.00000 322 8.2639 0.00000 323 8.3471 0.00000 324 8.3676 0.00000 325 8.4280 0.00000 326 8.4324 0.00000 327 8.5258 0.00000 328 8.5319 0.00000 329 8.5386 0.00000 330 8.6324 0.00000 331 8.6840 0.00000 332 8.6857 0.00000 333 8.6978 0.00000 334 8.7107 0.00000 335 8.7697 0.00000 336 8.7708 0.00000 337 8.7911 0.00000 338 8.8151 0.00000 339 8.8363 0.00000 340 8.8389 0.00000 341 8.9036 0.00000 342 8.9219 0.00000 343 8.9370 0.00000 344 9.0485 0.00000 345 9.0493 0.00000 346 9.0640 0.00000 347 9.0704 0.00000 348 9.0802 0.00000 349 9.0818 0.00000 350 9.1649 0.00000 351 9.2037 0.00000 352 9.2083 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0308 2.00000 2 -28.0308 2.00000 3 -27.7583 2.00000 4 -27.7583 2.00000 5 -27.5753 2.00000 6 -27.5753 2.00000 7 -27.5686 2.00000 8 -27.5686 2.00000 9 -23.3845 2.00000 10 -23.3767 2.00000 11 -23.3173 2.00000 12 -23.3128 2.00000 13 -23.1999 2.00000 14 -23.1910 2.00000 15 -23.1391 2.00000 16 -23.1339 2.00000 17 -20.2964 2.00000 18 -20.2842 2.00000 19 -19.9433 2.00000 20 -19.9242 2.00000 21 -19.8092 2.00000 22 -19.7874 2.00000 23 -19.7776 2.00000 24 -19.7756 2.00000 25 -19.7350 2.00000 26 -19.7216 2.00000 27 -19.6799 2.00000 28 -19.6796 2.00000 29 -19.5974 2.00000 30 -19.5969 2.00000 31 -19.5425 2.00000 32 -19.5399 2.00000 33 -19.5103 2.00000 34 -19.5071 2.00000 35 -19.4420 2.00000 36 -19.4093 2.00000 37 -19.2857 2.00000 38 -19.2742 2.00000 39 -19.2046 2.00000 40 -19.2017 2.00000 41 -19.1554 2.00000 42 -19.1459 2.00000 43 -19.1118 2.00000 44 -19.1070 2.00000 45 -19.1007 2.00000 46 -19.0943 2.00000 47 -19.0711 2.00000 48 -19.0673 2.00000 49 -19.0341 2.00000 50 -19.0117 2.00000 51 -19.0089 2.00000 52 -18.9882 2.00000 53 -18.9773 2.00000 54 -18.9503 2.00000 55 -18.9470 2.00000 56 -18.9435 2.00000 57 -18.9138 2.00000 58 -18.9135 2.00000 59 -18.8840 2.00000 60 -18.8622 2.00000 61 -18.8324 2.00000 62 -18.8089 2.00000 63 -13.5527 2.00000 64 -13.5525 2.00000 65 -13.0706 2.00000 66 -13.0699 2.00000 67 -12.9268 2.00000 68 -12.9261 2.00000 69 -12.7911 2.00000 70 -12.7905 2.00000 71 -11.5545 2.00000 72 -11.5539 2.00000 73 -11.5290 2.00000 74 -11.5281 2.00000 75 -11.5082 2.00000 76 -11.5081 2.00000 77 -11.3019 2.00000 78 -11.3019 2.00000 79 -11.2621 2.00000 80 -11.2611 2.00000 81 -11.2503 2.00000 82 -11.2495 2.00000 83 -11.1644 2.00000 84 -11.1641 2.00000 85 -11.1235 2.00000 86 -11.1234 2.00000 87 -11.0917 2.00000 88 -11.0917 2.00000 89 -11.0747 2.00000 90 -11.0740 2.00000 91 -11.0717 2.00000 92 -11.0713 2.00000 93 -11.0567 2.00000 94 -11.0566 2.00000 95 -9.4489 2.00000 96 -9.3830 2.00000 97 -9.2171 2.00000 98 -9.1414 2.00000 99 -9.0476 2.00000 100 -8.9360 2.00000 101 -8.8184 2.00000 102 -8.7291 2.00000 103 -8.1510 2.00000 104 -8.1180 2.00000 105 -7.8232 2.00000 106 -7.8215 2.00000 107 -7.7897 2.00000 108 -7.7690 2.00000 109 -7.6890 2.00000 110 -7.6776 2.00000 111 -7.5954 2.00000 112 -7.5885 2.00000 113 -7.5288 2.00000 114 -7.5238 2.00000 115 -7.4987 2.00000 116 -7.4945 2.00000 117 -7.4431 2.00000 118 -7.4383 2.00000 119 -7.4035 2.00000 120 -7.3996 2.00000 121 -7.2333 2.00000 122 -7.1848 2.00000 123 -7.1536 2.00000 124 -7.1301 2.00000 125 -7.0114 2.00000 126 -7.0112 2.00000 127 -6.9925 2.00000 128 -6.8899 2.00000 129 -6.7436 2.00000 130 -6.7116 2.00000 131 -6.6772 2.00000 132 -6.6352 2.00000 133 -6.5727 2.00000 134 -6.5448 2.00000 135 -6.5197 2.00000 136 -6.4780 2.00000 137 -6.4681 2.00000 138 -6.4090 2.00000 139 -6.3057 2.00000 140 -6.2744 2.00000 141 -6.2228 2.00000 142 -6.2199 2.00000 143 -6.1206 2.00000 144 -6.1186 2.00000 145 -6.0076 2.00000 146 -5.9782 2.00000 147 -5.8048 2.00000 148 -5.7769 2.00000 149 -5.4242 2.00000 150 -5.4072 2.00000 151 -5.3065 2.00000 152 -5.2886 2.00000 153 -5.2764 2.00000 154 -5.2286 2.00000 155 -4.8863 2.00000 156 -4.8775 2.00000 157 -4.7873 2.00000 158 -4.7260 2.00000 159 -4.6323 2.00000 160 -4.6175 2.00000 161 -4.5264 2.00000 162 -4.4409 2.00000 163 -4.4169 2.00000 164 -4.3805 2.00000 165 -4.2456 2.00000 166 -4.2249 2.00000 167 -4.0671 2.00000 168 -4.0261 2.00000 169 -3.8100 2.00000 170 -3.6856 2.00000 171 -3.6329 2.00000 172 -3.6098 2.00000 173 -3.5376 2.00000 174 -3.5312 2.00000 175 -3.4917 2.00000 176 -3.4774 2.00000 177 -3.4581 2.00000 178 -3.4471 2.00000 179 -3.4353 2.00000 180 -3.4330 2.00000 181 -3.3688 2.00000 182 -3.3396 2.00000 183 -3.2839 2.00000 184 -3.2436 2.00000 185 -3.2150 2.00000 186 -3.2100 2.00000 187 -3.1797 2.00000 188 -3.1278 2.00000 189 -3.1179 2.00000 190 -3.0993 2.00000 191 -3.0344 2.00000 192 -3.0276 2.00000 193 -2.9911 2.00000 194 -2.9599 2.00000 195 -2.9477 2.00000 196 -2.9194 2.00000 197 -2.9045 2.00000 198 -2.8865 2.00000 199 -2.8255 2.00000 200 -2.7666 2.00000 201 -2.6950 2.00000 202 -2.6759 2.00000 203 -2.6203 2.00000 204 -2.6089 2.00000 205 -2.5926 2.00000 206 -2.5852 2.00000 207 -2.5179 2.00000 208 -2.5016 2.00000 209 -2.4677 2.00000 210 -2.4303 2.00000 211 -2.3552 2.00000 212 -2.3521 2.00000 213 -2.2737 2.00000 214 -2.2632 2.00000 215 -2.2051 2.00000 216 -2.1482 2.00000 217 -2.1314 2.00000 218 -2.1192 2.00000 219 -2.0181 2.00000 220 -1.9702 2.00000 221 -1.9411 2.00000 222 -1.9290 2.00000 223 -1.8308 2.00000 224 -1.8056 2.00000 225 -1.7687 2.00000 226 -1.7626 2.00000 227 -1.7378 2.00000 228 -1.7078 2.00000 229 -1.6903 2.00000 230 -1.6569 2.00000 231 -1.6398 2.00000 232 -1.6202 2.00000 233 -1.5996 2.00000 234 -1.5337 2.00000 235 -1.5275 2.00000 236 -1.5097 2.00000 237 -1.4196 2.00000 238 -1.3949 2.00000 239 -1.3516 2.00000 240 -1.3429 2.00000 241 -1.3209 2.00000 242 -1.3030 2.00000 243 -1.2539 2.00000 244 -1.2494 2.00000 245 -1.2149 2.00000 246 -1.1462 2.00000 247 -1.1253 2.00000 248 -1.1110 2.00000 249 -1.0780 2.00000 250 -1.0768 2.00000 251 -1.0673 2.00000 252 -1.0393 2.00000 253 -1.0113 2.00000 254 -0.9915 2.00000 255 -0.9883 2.00000 256 -0.9644 2.00000 257 -0.9436 2.00000 258 -0.9242 2.00000 259 -0.9217 2.00000 260 -0.8904 2.00000 261 -0.8899 2.00000 262 -0.8814 2.00000 263 -0.8724 2.00000 264 -0.8482 2.00000 265 -0.8302 2.00000 266 -0.8242 2.00000 267 -0.8098 2.00000 268 -0.7947 2.00000 269 -0.7884 2.00000 270 -0.7687 2.00000 271 -0.7415 2.00000 272 -0.7345 2.00000 273 -0.7191 2.00000 274 -0.6916 2.00000 275 -0.6411 2.00000 276 -0.6068 2.00000 277 -0.5966 2.00000 278 -0.5474 2.00000 279 -0.4346 2.00000 280 -0.4231 2.00000 281 4.9069 0.00000 282 5.1360 0.00000 283 5.9919 0.00000 284 6.1716 0.00000 285 6.4052 0.00000 286 6.5346 0.00000 287 6.5560 0.00000 288 6.6594 0.00000 289 6.8221 0.00000 290 6.9074 0.00000 291 7.0434 0.00000 292 7.0949 0.00000 293 7.2338 0.00000 294 7.2412 0.00000 295 7.2856 0.00000 296 7.3502 0.00000 297 7.3816 0.00000 298 7.4782 0.00000 299 7.4799 0.00000 300 7.5404 0.00000 301 7.6180 0.00000 302 7.6318 0.00000 303 7.6829 0.00000 304 7.7134 0.00000 305 7.7451 0.00000 306 7.7979 0.00000 307 7.8743 0.00000 308 7.9057 0.00000 309 7.9226 0.00000 310 7.9720 0.00000 311 7.9910 0.00000 312 8.0186 0.00000 313 8.0468 0.00000 314 8.0748 0.00000 315 8.0911 0.00000 316 8.1520 0.00000 317 8.1594 0.00000 318 8.1896 0.00000 319 8.2394 0.00000 320 8.2479 0.00000 321 8.2899 0.00000 322 8.3047 0.00000 323 8.4036 0.00000 324 8.4086 0.00000 325 8.4297 0.00000 326 8.4637 0.00000 327 8.4682 0.00000 328 8.4982 0.00000 329 8.5430 0.00000 330 8.5461 0.00000 331 8.5875 0.00000 332 8.6320 0.00000 333 8.6873 0.00000 334 8.6999 0.00000 335 8.7314 0.00000 336 8.7606 0.00000 337 8.7903 0.00000 338 8.8339 0.00000 339 8.8808 0.00000 340 8.8886 0.00000 341 8.9274 0.00000 342 8.9387 0.00000 343 8.9866 0.00000 344 9.0031 0.00000 345 9.0328 0.00000 346 9.0345 0.00000 347 9.0999 0.00000 348 9.1245 0.00000 349 9.1577 0.00000 350 9.1708 0.00000 351 9.1860 0.00000 352 9.2121 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0308 2.00000 2 -28.0308 2.00000 3 -27.7583 2.00000 4 -27.7583 2.00000 5 -27.5753 2.00000 6 -27.5753 2.00000 7 -27.5686 2.00000 8 -27.5685 2.00000 9 -23.3836 2.00000 10 -23.3775 2.00000 11 -23.3183 2.00000 12 -23.3119 2.00000 13 -23.2004 2.00000 14 -23.1905 2.00000 15 -23.1386 2.00000 16 -23.1345 2.00000 17 -20.2965 2.00000 18 -20.2843 2.00000 19 -19.9430 2.00000 20 -19.9239 2.00000 21 -19.8096 2.00000 22 -19.7889 2.00000 23 -19.7781 2.00000 24 -19.7738 2.00000 25 -19.7379 2.00000 26 -19.7182 2.00000 27 -19.6806 2.00000 28 -19.6792 2.00000 29 -19.6024 2.00000 30 -19.5939 2.00000 31 -19.5441 2.00000 32 -19.5389 2.00000 33 -19.5083 2.00000 34 -19.5074 2.00000 35 -19.4409 2.00000 36 -19.4098 2.00000 37 -19.2872 2.00000 38 -19.2713 2.00000 39 -19.2062 2.00000 40 -19.2027 2.00000 41 -19.1638 2.00000 42 -19.1379 2.00000 43 -19.1148 2.00000 44 -19.1038 2.00000 45 -19.1016 2.00000 46 -19.0925 2.00000 47 -19.0762 2.00000 48 -19.0647 2.00000 49 -19.0311 2.00000 50 -19.0071 2.00000 51 -19.0069 2.00000 52 -18.9896 2.00000 53 -18.9869 2.00000 54 -18.9490 2.00000 55 -18.9475 2.00000 56 -18.9401 2.00000 57 -18.9153 2.00000 58 -18.9130 2.00000 59 -18.8834 2.00000 60 -18.8629 2.00000 61 -18.8332 2.00000 62 -18.8084 2.00000 63 -13.5531 2.00000 64 -13.5521 2.00000 65 -13.0709 2.00000 66 -13.0695 2.00000 67 -12.9269 2.00000 68 -12.9258 2.00000 69 -12.7922 2.00000 70 -12.7893 2.00000 71 -11.5548 2.00000 72 -11.5539 2.00000 73 -11.5287 2.00000 74 -11.5284 2.00000 75 -11.5083 2.00000 76 -11.5080 2.00000 77 -11.3023 2.00000 78 -11.3015 2.00000 79 -11.2622 2.00000 80 -11.2605 2.00000 81 -11.2505 2.00000 82 -11.2503 2.00000 83 -11.1683 2.00000 84 -11.1595 2.00000 85 -11.1263 2.00000 86 -11.1220 2.00000 87 -11.0932 2.00000 88 -11.0901 2.00000 89 -11.0751 2.00000 90 -11.0734 2.00000 91 -11.0730 2.00000 92 -11.0701 2.00000 93 -11.0568 2.00000 94 -11.0566 2.00000 95 -9.4867 2.00000 96 -9.2845 2.00000 97 -9.2319 2.00000 98 -9.1405 2.00000 99 -9.0972 2.00000 100 -8.9272 2.00000 101 -8.8968 2.00000 102 -8.6472 2.00000 103 -8.1506 2.00000 104 -8.1225 2.00000 105 -7.8251 2.00000 106 -7.8181 2.00000 107 -7.7881 2.00000 108 -7.7780 2.00000 109 -7.6963 2.00000 110 -7.6596 2.00000 111 -7.6458 2.00000 112 -7.5449 2.00000 113 -7.5262 2.00000 114 -7.5145 2.00000 115 -7.5038 2.00000 116 -7.4709 2.00000 117 -7.4632 2.00000 118 -7.4384 2.00000 119 -7.4086 2.00000 120 -7.3950 2.00000 121 -7.2412 2.00000 122 -7.2300 2.00000 123 -7.1719 2.00000 124 -7.0484 2.00000 125 -7.0319 2.00000 126 -7.0018 2.00000 127 -6.9882 2.00000 128 -6.8579 2.00000 129 -6.8259 2.00000 130 -6.7692 2.00000 131 -6.6033 2.00000 132 -6.5914 2.00000 133 -6.5778 2.00000 134 -6.5357 2.00000 135 -6.5065 2.00000 136 -6.4930 2.00000 137 -6.4662 2.00000 138 -6.4494 2.00000 139 -6.3180 2.00000 140 -6.2552 2.00000 141 -6.2259 2.00000 142 -6.2087 2.00000 143 -6.1307 2.00000 144 -6.1143 2.00000 145 -6.0152 2.00000 146 -5.9680 2.00000 147 -5.7997 2.00000 148 -5.7844 2.00000 149 -5.4083 2.00000 150 -5.4082 2.00000 151 -5.3429 2.00000 152 -5.3097 2.00000 153 -5.2288 2.00000 154 -5.2287 2.00000 155 -4.9103 2.00000 156 -4.8568 2.00000 157 -4.7604 2.00000 158 -4.7125 2.00000 159 -4.6964 2.00000 160 -4.5813 2.00000 161 -4.5070 2.00000 162 -4.5016 2.00000 163 -4.3970 2.00000 164 -4.3733 2.00000 165 -4.2577 2.00000 166 -4.2239 2.00000 167 -4.0624 2.00000 168 -4.0254 2.00000 169 -3.8196 2.00000 170 -3.6557 2.00000 171 -3.6498 2.00000 172 -3.6212 2.00000 173 -3.5305 2.00000 174 -3.5239 2.00000 175 -3.5152 2.00000 176 -3.4735 2.00000 177 -3.4623 2.00000 178 -3.4446 2.00000 179 -3.4301 2.00000 180 -3.4294 2.00000 181 -3.3809 2.00000 182 -3.3371 2.00000 183 -3.2568 2.00000 184 -3.2550 2.00000 185 -3.2481 2.00000 186 -3.2198 2.00000 187 -3.1536 2.00000 188 -3.1351 2.00000 189 -3.1143 2.00000 190 -3.0827 2.00000 191 -3.0466 2.00000 192 -3.0088 2.00000 193 -2.9969 2.00000 194 -2.9651 2.00000 195 -2.9464 2.00000 196 -2.9272 2.00000 197 -2.8902 2.00000 198 -2.8858 2.00000 199 -2.7783 2.00000 200 -2.7772 2.00000 201 -2.6940 2.00000 202 -2.6450 2.00000 203 -2.6197 2.00000 204 -2.6118 2.00000 205 -2.6067 2.00000 206 -2.5889 2.00000 207 -2.5730 2.00000 208 -2.4718 2.00000 209 -2.4629 2.00000 210 -2.4375 2.00000 211 -2.3888 2.00000 212 -2.3280 2.00000 213 -2.2633 2.00000 214 -2.2523 2.00000 215 -2.2194 2.00000 216 -2.1548 2.00000 217 -2.1161 2.00000 218 -2.1088 2.00000 219 -2.0435 2.00000 220 -1.9846 2.00000 221 -1.9412 2.00000 222 -1.8636 2.00000 223 -1.8386 2.00000 224 -1.8360 2.00000 225 -1.8006 2.00000 226 -1.7528 2.00000 227 -1.7451 2.00000 228 -1.7212 2.00000 229 -1.7032 2.00000 230 -1.6520 2.00000 231 -1.6357 2.00000 232 -1.5914 2.00000 233 -1.5906 2.00000 234 -1.5426 2.00000 235 -1.5296 2.00000 236 -1.5024 2.00000 237 -1.4238 2.00000 238 -1.3854 2.00000 239 -1.3350 2.00000 240 -1.3305 2.00000 241 -1.3294 2.00000 242 -1.3146 2.00000 243 -1.2992 2.00000 244 -1.2407 2.00000 245 -1.2322 2.00000 246 -1.1495 2.00000 247 -1.1172 2.00000 248 -1.1027 2.00000 249 -1.0924 2.00000 250 -1.0843 2.00000 251 -1.0284 2.00000 252 -1.0145 2.00000 253 -1.0134 2.00000 254 -0.9859 2.00000 255 -0.9697 2.00000 256 -0.9607 2.00000 257 -0.9572 2.00000 258 -0.9215 2.00000 259 -0.9099 2.00000 260 -0.9051 2.00000 261 -0.8985 2.00000 262 -0.8893 2.00000 263 -0.8878 2.00000 264 -0.8541 2.00000 265 -0.8410 2.00000 266 -0.8378 2.00000 267 -0.8107 2.00000 268 -0.7972 2.00000 269 -0.7697 2.00000 270 -0.7519 2.00000 271 -0.7473 2.00000 272 -0.7357 2.00000 273 -0.7237 2.00000 274 -0.6932 2.00000 275 -0.6449 2.00000 276 -0.6163 2.00000 277 -0.5966 2.00000 278 -0.5426 2.00000 279 -0.4272 2.00000 280 -0.4212 2.00000 281 5.0776 0.00000 282 5.3294 0.00000 283 5.3915 0.00000 284 6.0995 0.00000 285 6.3682 0.00000 286 6.5364 0.00000 287 6.7262 0.00000 288 6.8266 0.00000 289 6.8412 0.00000 290 6.8751 0.00000 291 7.0969 0.00000 292 7.1327 0.00000 293 7.2876 0.00000 294 7.3098 0.00000 295 7.3150 0.00000 296 7.3427 0.00000 297 7.3935 0.00000 298 7.4543 0.00000 299 7.4867 0.00000 300 7.4953 0.00000 301 7.5339 0.00000 302 7.6642 0.00000 303 7.6913 0.00000 304 7.7562 0.00000 305 7.7956 0.00000 306 7.8209 0.00000 307 7.8453 0.00000 308 7.8673 0.00000 309 7.9265 0.00000 310 7.9476 0.00000 311 7.9922 0.00000 312 7.9955 0.00000 313 8.0143 0.00000 314 8.0428 0.00000 315 8.1188 0.00000 316 8.1524 0.00000 317 8.1904 0.00000 318 8.1930 0.00000 319 8.2301 0.00000 320 8.2459 0.00000 321 8.2825 0.00000 322 8.3306 0.00000 323 8.3753 0.00000 324 8.3779 0.00000 325 8.4306 0.00000 326 8.4310 0.00000 327 8.4776 0.00000 328 8.5530 0.00000 329 8.5641 0.00000 330 8.6017 0.00000 331 8.6050 0.00000 332 8.6069 0.00000 333 8.6494 0.00000 334 8.6811 0.00000 335 8.7023 0.00000 336 8.7040 0.00000 337 8.7958 0.00000 338 8.8026 0.00000 339 8.8365 0.00000 340 8.8517 0.00000 341 8.8679 0.00000 342 8.9069 0.00000 343 8.9412 0.00000 344 8.9912 0.00000 345 9.0039 0.00000 346 9.0157 0.00000 347 9.0188 0.00000 348 9.1564 0.00000 349 9.1915 0.00000 350 9.1963 0.00000 351 9.1987 0.00000 352 9.2345 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0308 2.00000 2 -28.0308 2.00000 3 -27.7583 2.00000 4 -27.7582 2.00000 5 -27.5753 2.00000 6 -27.5752 2.00000 7 -27.5686 2.00000 8 -27.5685 2.00000 9 -23.3848 2.00000 10 -23.3753 2.00000 11 -23.3162 2.00000 12 -23.3134 2.00000 13 -23.1998 2.00000 14 -23.1920 2.00000 15 -23.1399 2.00000 16 -23.1335 2.00000 17 -20.2916 2.00000 18 -20.2891 2.00000 19 -19.9401 2.00000 20 -19.9275 2.00000 21 -19.8256 2.00000 22 -19.7877 2.00000 23 -19.7832 2.00000 24 -19.7603 2.00000 25 -19.7356 2.00000 26 -19.7111 2.00000 27 -19.6793 2.00000 28 -19.6740 2.00000 29 -19.6013 2.00000 30 -19.5941 2.00000 31 -19.5413 2.00000 32 -19.5366 2.00000 33 -19.5177 2.00000 34 -19.5062 2.00000 35 -19.4611 2.00000 36 -19.3888 2.00000 37 -19.2932 2.00000 38 -19.2669 2.00000 39 -19.2043 2.00000 40 -19.1942 2.00000 41 -19.1547 2.00000 42 -19.1486 2.00000 43 -19.1009 2.00000 44 -19.0994 2.00000 45 -19.0984 2.00000 46 -19.0978 2.00000 47 -19.0870 2.00000 48 -19.0612 2.00000 49 -19.0424 2.00000 50 -19.0178 2.00000 51 -19.0141 2.00000 52 -18.9887 2.00000 53 -18.9713 2.00000 54 -18.9496 2.00000 55 -18.9484 2.00000 56 -18.9448 2.00000 57 -18.9148 2.00000 58 -18.9145 2.00000 59 -18.8866 2.00000 60 -18.8603 2.00000 61 -18.8312 2.00000 62 -18.8089 2.00000 63 -13.5559 2.00000 64 -13.5551 2.00000 65 -13.0648 2.00000 66 -13.0639 2.00000 67 -12.9281 2.00000 68 -12.9254 2.00000 69 -12.7923 2.00000 70 -12.7888 2.00000 71 -11.5553 2.00000 72 -11.5544 2.00000 73 -11.5294 2.00000 74 -11.5282 2.00000 75 -11.5116 2.00000 76 -11.5110 2.00000 77 -11.3017 2.00000 78 -11.3010 2.00000 79 -11.2639 2.00000 80 -11.2592 2.00000 81 -11.2509 2.00000 82 -11.2491 2.00000 83 -11.1694 2.00000 84 -11.1611 2.00000 85 -11.1267 2.00000 86 -11.1202 2.00000 87 -11.0930 2.00000 88 -11.0902 2.00000 89 -11.0742 2.00000 90 -11.0737 2.00000 91 -11.0735 2.00000 92 -11.0702 2.00000 93 -11.0566 2.00000 94 -11.0552 2.00000 95 -9.3916 2.00000 96 -9.2700 2.00000 97 -9.1936 2.00000 98 -9.1651 2.00000 99 -9.0028 2.00000 100 -8.9873 2.00000 101 -8.9714 2.00000 102 -8.8024 2.00000 103 -8.1441 2.00000 104 -8.1272 2.00000 105 -7.8417 2.00000 106 -7.8123 2.00000 107 -7.8122 2.00000 108 -7.7891 2.00000 109 -7.6745 2.00000 110 -7.6659 2.00000 111 -7.5875 2.00000 112 -7.5861 2.00000 113 -7.5407 2.00000 114 -7.5223 2.00000 115 -7.5056 2.00000 116 -7.4895 2.00000 117 -7.4536 2.00000 118 -7.4424 2.00000 119 -7.4289 2.00000 120 -7.3546 2.00000 121 -7.2568 2.00000 122 -7.2321 2.00000 123 -7.1594 2.00000 124 -7.1234 2.00000 125 -7.0099 2.00000 126 -6.9049 2.00000 127 -6.9040 2.00000 128 -6.8984 2.00000 129 -6.7796 2.00000 130 -6.6965 2.00000 131 -6.6725 2.00000 132 -6.6058 2.00000 133 -6.5631 2.00000 134 -6.5419 2.00000 135 -6.5322 2.00000 136 -6.4879 2.00000 137 -6.3785 2.00000 138 -6.3602 2.00000 139 -6.3304 2.00000 140 -6.3166 2.00000 141 -6.2942 2.00000 142 -6.1923 2.00000 143 -6.1903 2.00000 144 -6.1389 2.00000 145 -5.9905 2.00000 146 -5.9836 2.00000 147 -5.8046 2.00000 148 -5.7594 2.00000 149 -5.4502 2.00000 150 -5.4088 2.00000 151 -5.3085 2.00000 152 -5.2541 2.00000 153 -5.2328 2.00000 154 -5.2085 2.00000 155 -4.9519 2.00000 156 -4.8610 2.00000 157 -4.8176 2.00000 158 -4.6736 2.00000 159 -4.6326 2.00000 160 -4.5897 2.00000 161 -4.5830 2.00000 162 -4.4345 2.00000 163 -4.4219 2.00000 164 -4.3722 2.00000 165 -4.1789 2.00000 166 -4.1518 2.00000 167 -4.1443 2.00000 168 -4.1138 2.00000 169 -3.7880 2.00000 170 -3.7625 2.00000 171 -3.6900 2.00000 172 -3.5920 2.00000 173 -3.5521 2.00000 174 -3.5416 2.00000 175 -3.4945 2.00000 176 -3.4592 2.00000 177 -3.4406 2.00000 178 -3.4268 2.00000 179 -3.4184 2.00000 180 -3.3784 2.00000 181 -3.2789 2.00000 182 -3.2775 2.00000 183 -3.2312 2.00000 184 -3.2187 2.00000 185 -3.2101 2.00000 186 -3.1793 2.00000 187 -3.1469 2.00000 188 -3.1169 2.00000 189 -3.1084 2.00000 190 -3.0931 2.00000 191 -3.0913 2.00000 192 -3.0330 2.00000 193 -3.0024 2.00000 194 -2.9879 2.00000 195 -2.9464 2.00000 196 -2.9099 2.00000 197 -2.8641 2.00000 198 -2.8630 2.00000 199 -2.8596 2.00000 200 -2.8008 2.00000 201 -2.7262 2.00000 202 -2.6701 2.00000 203 -2.6662 2.00000 204 -2.6622 2.00000 205 -2.6405 2.00000 206 -2.6115 2.00000 207 -2.5914 2.00000 208 -2.5283 2.00000 209 -2.4639 2.00000 210 -2.4578 2.00000 211 -2.3367 2.00000 212 -2.2988 2.00000 213 -2.2971 2.00000 214 -2.2560 2.00000 215 -2.2457 2.00000 216 -2.1841 2.00000 217 -2.0819 2.00000 218 -2.0792 2.00000 219 -2.0640 2.00000 220 -1.9640 2.00000 221 -1.8823 2.00000 222 -1.8458 2.00000 223 -1.8091 2.00000 224 -1.8003 2.00000 225 -1.7696 2.00000 226 -1.7613 2.00000 227 -1.6972 2.00000 228 -1.6747 2.00000 229 -1.6712 2.00000 230 -1.6529 2.00000 231 -1.6517 2.00000 232 -1.6465 2.00000 233 -1.6165 2.00000 234 -1.6048 2.00000 235 -1.5648 2.00000 236 -1.5375 2.00000 237 -1.3759 2.00000 238 -1.3677 2.00000 239 -1.3489 2.00000 240 -1.3474 2.00000 241 -1.3442 2.00000 242 -1.3058 2.00000 243 -1.2478 2.00000 244 -1.2218 2.00000 245 -1.1839 2.00000 246 -1.1416 2.00000 247 -1.1251 2.00000 248 -1.1223 2.00000 249 -1.0830 2.00000 250 -1.0625 2.00000 251 -1.0578 2.00000 252 -1.0446 2.00000 253 -1.0392 2.00000 254 -1.0090 2.00000 255 -1.0061 2.00000 256 -0.9604 2.00000 257 -0.9369 2.00000 258 -0.9352 2.00000 259 -0.9222 2.00000 260 -0.9170 2.00000 261 -0.9070 2.00000 262 -0.9070 2.00000 263 -0.8857 2.00000 264 -0.8677 2.00000 265 -0.8297 2.00000 266 -0.8266 2.00000 267 -0.8075 2.00000 268 -0.8024 2.00000 269 -0.7967 2.00000 270 -0.7843 2.00000 271 -0.7776 2.00000 272 -0.7301 2.00000 273 -0.7111 2.00000 274 -0.6669 2.00000 275 -0.6182 2.00000 276 -0.6090 2.00000 277 -0.5936 2.00000 278 -0.5878 2.00000 279 -0.4327 2.00000 280 -0.4045 2.00000 281 5.1429 0.00000 282 5.3636 0.00000 283 6.0481 0.00000 284 6.1311 0.00000 285 6.1621 0.00000 286 6.3484 0.00000 287 6.7548 0.00000 288 6.7566 0.00000 289 6.8062 0.00000 290 6.8965 0.00000 291 6.9235 0.00000 292 7.0462 0.00000 293 7.0646 0.00000 294 7.1257 0.00000 295 7.2012 0.00000 296 7.2724 0.00000 297 7.3578 0.00000 298 7.3899 0.00000 299 7.4446 0.00000 300 7.5983 0.00000 301 7.6266 0.00000 302 7.6426 0.00000 303 7.6673 0.00000 304 7.7302 0.00000 305 7.7422 0.00000 306 7.7574 0.00000 307 7.8111 0.00000 308 7.8173 0.00000 309 7.9197 0.00000 310 7.9710 0.00000 311 7.9742 0.00000 312 8.0299 0.00000 313 8.0442 0.00000 314 8.0715 0.00000 315 8.0863 0.00000 316 8.1496 0.00000 317 8.1800 0.00000 318 8.2239 0.00000 319 8.2250 0.00000 320 8.2344 0.00000 321 8.2986 0.00000 322 8.3409 0.00000 323 8.4224 0.00000 324 8.4574 0.00000 325 8.4726 0.00000 326 8.5073 0.00000 327 8.5485 0.00000 328 8.5843 0.00000 329 8.5977 0.00000 330 8.6382 0.00000 331 8.6857 0.00000 332 8.7298 0.00000 333 8.7319 0.00000 334 8.8035 0.00000 335 8.8275 0.00000 336 8.8312 0.00000 337 8.8426 0.00000 338 8.8529 0.00000 339 8.8628 0.00000 340 8.9210 0.00000 341 8.9415 0.00000 342 8.9488 0.00000 343 8.9610 0.00000 344 8.9762 0.00000 345 8.9967 0.00000 346 9.0918 0.00000 347 9.0937 0.00000 348 9.1115 0.00000 349 9.1134 0.00000 350 9.1168 0.00000 351 9.1734 0.00000 352 9.2652 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0308 2.00000 2 -28.0308 2.00000 3 -27.7583 2.00000 4 -27.7583 2.00000 5 -27.5753 2.00000 6 -27.5753 2.00000 7 -27.5686 2.00000 8 -27.5686 2.00000 9 -23.3840 2.00000 10 -23.3762 2.00000 11 -23.3171 2.00000 12 -23.3125 2.00000 13 -23.2004 2.00000 14 -23.1915 2.00000 15 -23.1394 2.00000 16 -23.1341 2.00000 17 -20.2918 2.00000 18 -20.2893 2.00000 19 -19.9399 2.00000 20 -19.9277 2.00000 21 -19.8283 2.00000 22 -19.7855 2.00000 23 -19.7738 2.00000 24 -19.7672 2.00000 25 -19.7425 2.00000 26 -19.7054 2.00000 27 -19.6792 2.00000 28 -19.6763 2.00000 29 -19.5990 2.00000 30 -19.5971 2.00000 31 -19.5410 2.00000 32 -19.5390 2.00000 33 -19.5154 2.00000 34 -19.5060 2.00000 35 -19.4600 2.00000 36 -19.3909 2.00000 37 -19.2938 2.00000 38 -19.2622 2.00000 39 -19.2033 2.00000 40 -19.2016 2.00000 41 -19.1555 2.00000 42 -19.1461 2.00000 43 -19.1017 2.00000 44 -19.1002 2.00000 45 -19.0990 2.00000 46 -19.0953 2.00000 47 -19.0849 2.00000 48 -19.0664 2.00000 49 -19.0396 2.00000 50 -19.0263 2.00000 51 -18.9995 2.00000 52 -18.9879 2.00000 53 -18.9792 2.00000 54 -18.9483 2.00000 55 -18.9481 2.00000 56 -18.9447 2.00000 57 -18.9156 2.00000 58 -18.9147 2.00000 59 -18.8845 2.00000 60 -18.8621 2.00000 61 -18.8318 2.00000 62 -18.8085 2.00000 63 -13.5556 2.00000 64 -13.5555 2.00000 65 -13.0646 2.00000 66 -13.0641 2.00000 67 -12.9271 2.00000 68 -12.9265 2.00000 69 -12.7906 2.00000 70 -12.7904 2.00000 71 -11.5552 2.00000 72 -11.5547 2.00000 73 -11.5292 2.00000 74 -11.5283 2.00000 75 -11.5114 2.00000 76 -11.5111 2.00000 77 -11.3014 2.00000 78 -11.3012 2.00000 79 -11.2626 2.00000 80 -11.2614 2.00000 81 -11.2503 2.00000 82 -11.2495 2.00000 83 -11.1656 2.00000 84 -11.1653 2.00000 85 -11.1233 2.00000 86 -11.1232 2.00000 87 -11.0917 2.00000 88 -11.0915 2.00000 89 -11.0746 2.00000 90 -11.0742 2.00000 91 -11.0717 2.00000 92 -11.0714 2.00000 93 -11.0559 2.00000 94 -11.0558 2.00000 95 -9.3949 2.00000 96 -9.2576 2.00000 97 -9.1913 2.00000 98 -9.1668 2.00000 99 -8.9998 2.00000 100 -8.9890 2.00000 101 -8.9872 2.00000 102 -8.7974 2.00000 103 -8.1439 2.00000 104 -8.1273 2.00000 105 -7.8485 2.00000 106 -7.8139 2.00000 107 -7.8093 2.00000 108 -7.7733 2.00000 109 -7.6800 2.00000 110 -7.6606 2.00000 111 -7.6220 2.00000 112 -7.5883 2.00000 113 -7.5416 2.00000 114 -7.5130 2.00000 115 -7.5015 2.00000 116 -7.4751 2.00000 117 -7.4709 2.00000 118 -7.4486 2.00000 119 -7.3863 2.00000 120 -7.3532 2.00000 121 -7.2637 2.00000 122 -7.2303 2.00000 123 -7.1705 2.00000 124 -7.1315 2.00000 125 -7.0168 2.00000 126 -6.9115 2.00000 127 -6.9058 2.00000 128 -6.8919 2.00000 129 -6.7462 2.00000 130 -6.7180 2.00000 131 -6.6732 2.00000 132 -6.6370 2.00000 133 -6.5405 2.00000 134 -6.5341 2.00000 135 -6.5301 2.00000 136 -6.5018 2.00000 137 -6.3874 2.00000 138 -6.3431 2.00000 139 -6.3246 2.00000 140 -6.3072 2.00000 141 -6.2953 2.00000 142 -6.1936 2.00000 143 -6.1726 2.00000 144 -6.1689 2.00000 145 -5.9950 2.00000 146 -5.9751 2.00000 147 -5.7935 2.00000 148 -5.7726 2.00000 149 -5.4252 2.00000 150 -5.4095 2.00000 151 -5.3051 2.00000 152 -5.2665 2.00000 153 -5.2333 2.00000 154 -5.2314 2.00000 155 -4.9134 2.00000 156 -4.9120 2.00000 157 -4.7710 2.00000 158 -4.7108 2.00000 159 -4.6446 2.00000 160 -4.5884 2.00000 161 -4.5283 2.00000 162 -4.4431 2.00000 163 -4.4166 2.00000 164 -4.4068 2.00000 165 -4.1920 2.00000 166 -4.1518 2.00000 167 -4.1360 2.00000 168 -4.1195 2.00000 169 -3.7865 2.00000 170 -3.7601 2.00000 171 -3.6874 2.00000 172 -3.5966 2.00000 173 -3.5664 2.00000 174 -3.5212 2.00000 175 -3.4905 2.00000 176 -3.4603 2.00000 177 -3.4482 2.00000 178 -3.4372 2.00000 179 -3.3980 2.00000 180 -3.3903 2.00000 181 -3.3186 2.00000 182 -3.2373 2.00000 183 -3.2277 2.00000 184 -3.2044 2.00000 185 -3.1925 2.00000 186 -3.1909 2.00000 187 -3.1429 2.00000 188 -3.1426 2.00000 189 -3.1180 2.00000 190 -3.0702 2.00000 191 -3.0590 2.00000 192 -3.0573 2.00000 193 -3.0278 2.00000 194 -2.9418 2.00000 195 -2.9258 2.00000 196 -2.9187 2.00000 197 -2.8854 2.00000 198 -2.8395 2.00000 199 -2.8254 2.00000 200 -2.8181 2.00000 201 -2.7332 2.00000 202 -2.7292 2.00000 203 -2.6649 2.00000 204 -2.6627 2.00000 205 -2.6255 2.00000 206 -2.6211 2.00000 207 -2.5869 2.00000 208 -2.5729 2.00000 209 -2.4404 2.00000 210 -2.4110 2.00000 211 -2.3307 2.00000 212 -2.3279 2.00000 213 -2.2959 2.00000 214 -2.2429 2.00000 215 -2.2354 2.00000 216 -2.1988 2.00000 217 -2.1060 2.00000 218 -2.0710 2.00000 219 -2.0661 2.00000 220 -1.9685 2.00000 221 -1.8767 2.00000 222 -1.8509 2.00000 223 -1.8069 2.00000 224 -1.8004 2.00000 225 -1.7826 2.00000 226 -1.7759 2.00000 227 -1.7138 2.00000 228 -1.6763 2.00000 229 -1.6700 2.00000 230 -1.6597 2.00000 231 -1.6455 2.00000 232 -1.6257 2.00000 233 -1.6187 2.00000 234 -1.5941 2.00000 235 -1.5345 2.00000 236 -1.5289 2.00000 237 -1.3980 2.00000 238 -1.3795 2.00000 239 -1.3654 2.00000 240 -1.3300 2.00000 241 -1.3249 2.00000 242 -1.3097 2.00000 243 -1.2530 2.00000 244 -1.2399 2.00000 245 -1.2096 2.00000 246 -1.1484 2.00000 247 -1.1156 2.00000 248 -1.1056 2.00000 249 -1.0808 2.00000 250 -1.0737 2.00000 251 -1.0649 2.00000 252 -1.0508 2.00000 253 -1.0077 2.00000 254 -0.9938 2.00000 255 -0.9924 2.00000 256 -0.9649 2.00000 257 -0.9440 2.00000 258 -0.9355 2.00000 259 -0.9216 2.00000 260 -0.9108 2.00000 261 -0.8971 2.00000 262 -0.8855 2.00000 263 -0.8704 2.00000 264 -0.8588 2.00000 265 -0.8565 2.00000 266 -0.8289 2.00000 267 -0.8077 2.00000 268 -0.8034 2.00000 269 -0.7920 2.00000 270 -0.7862 2.00000 271 -0.7730 2.00000 272 -0.7700 2.00000 273 -0.7080 2.00000 274 -0.6858 2.00000 275 -0.6389 2.00000 276 -0.6093 2.00000 277 -0.5990 2.00000 278 -0.5418 2.00000 279 -0.4294 2.00000 280 -0.4216 2.00000 281 5.2844 0.00000 282 5.6056 0.00000 283 5.6998 0.00000 284 5.7699 0.00000 285 6.2932 0.00000 286 6.4583 0.00000 287 6.6074 0.00000 288 6.6135 0.00000 289 6.8465 0.00000 290 6.8769 0.00000 291 7.0537 0.00000 292 7.1410 0.00000 293 7.1546 0.00000 294 7.1932 0.00000 295 7.2365 0.00000 296 7.3306 0.00000 297 7.3415 0.00000 298 7.4273 0.00000 299 7.4971 0.00000 300 7.5520 0.00000 301 7.5561 0.00000 302 7.6325 0.00000 303 7.6334 0.00000 304 7.7552 0.00000 305 7.7677 0.00000 306 7.8215 0.00000 307 7.8793 0.00000 308 7.9017 0.00000 309 7.9114 0.00000 310 7.9461 0.00000 311 7.9692 0.00000 312 7.9995 0.00000 313 8.0174 0.00000 314 8.0729 0.00000 315 8.1068 0.00000 316 8.1315 0.00000 317 8.1371 0.00000 318 8.1813 0.00000 319 8.1954 0.00000 320 8.2490 0.00000 321 8.3377 0.00000 322 8.3688 0.00000 323 8.4232 0.00000 324 8.4407 0.00000 325 8.4587 0.00000 326 8.4671 0.00000 327 8.5323 0.00000 328 8.5337 0.00000 329 8.5866 0.00000 330 8.5929 0.00000 331 8.6259 0.00000 332 8.6637 0.00000 333 8.6889 0.00000 334 8.7548 0.00000 335 8.7765 0.00000 336 8.7994 0.00000 337 8.8048 0.00000 338 8.8289 0.00000 339 8.9005 0.00000 340 8.9050 0.00000 341 8.9188 0.00000 342 8.9577 0.00000 343 9.0351 0.00000 344 9.0416 0.00000 345 9.0717 0.00000 346 9.0812 0.00000 347 9.0941 0.00000 348 9.1085 0.00000 349 9.1543 0.00000 350 9.2388 0.00000 351 9.2456 0.00000 352 9.2657 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0308 2.00000 2 -28.0308 2.00000 3 -27.7583 2.00000 4 -27.7583 2.00000 5 -27.5753 2.00000 6 -27.5752 2.00000 7 -27.5686 2.00000 8 -27.5685 2.00000 9 -23.3831 2.00000 10 -23.3770 2.00000 11 -23.3181 2.00000 12 -23.3117 2.00000 13 -23.2010 2.00000 14 -23.1909 2.00000 15 -23.1389 2.00000 16 -23.1347 2.00000 17 -20.2918 2.00000 18 -20.2893 2.00000 19 -19.9395 2.00000 20 -19.9276 2.00000 21 -19.8300 2.00000 22 -19.7809 2.00000 23 -19.7707 2.00000 24 -19.7672 2.00000 25 -19.7528 2.00000 26 -19.6986 2.00000 27 -19.6797 2.00000 28 -19.6791 2.00000 29 -19.5988 2.00000 30 -19.5974 2.00000 31 -19.5455 2.00000 32 -19.5362 2.00000 33 -19.5131 2.00000 34 -19.5053 2.00000 35 -19.4595 2.00000 36 -19.3928 2.00000 37 -19.2954 2.00000 38 -19.2569 2.00000 39 -19.2067 2.00000 40 -19.2018 2.00000 41 -19.1649 2.00000 42 -19.1377 2.00000 43 -19.1023 2.00000 44 -19.0990 2.00000 45 -19.0986 2.00000 46 -19.0937 2.00000 47 -19.0822 2.00000 48 -19.0765 2.00000 49 -19.0259 2.00000 50 -19.0225 2.00000 51 -19.0109 2.00000 52 -18.9880 2.00000 53 -18.9768 2.00000 54 -18.9497 2.00000 55 -18.9496 2.00000 56 -18.9460 2.00000 57 -18.9149 2.00000 58 -18.9144 2.00000 59 -18.8818 2.00000 60 -18.8637 2.00000 61 -18.8325 2.00000 62 -18.8082 2.00000 63 -13.5558 2.00000 64 -13.5552 2.00000 65 -13.0644 2.00000 66 -13.0642 2.00000 67 -12.9275 2.00000 68 -12.9259 2.00000 69 -12.7923 2.00000 70 -12.7886 2.00000 71 -11.5552 2.00000 72 -11.5549 2.00000 73 -11.5302 2.00000 74 -11.5273 2.00000 75 -11.5113 2.00000 76 -11.5112 2.00000 77 -11.3017 2.00000 78 -11.3009 2.00000 79 -11.2629 2.00000 80 -11.2607 2.00000 81 -11.2503 2.00000 82 -11.2502 2.00000 83 -11.1701 2.00000 84 -11.1602 2.00000 85 -11.1261 2.00000 86 -11.1216 2.00000 87 -11.0935 2.00000 88 -11.0897 2.00000 89 -11.0744 2.00000 90 -11.0740 2.00000 91 -11.0736 2.00000 92 -11.0698 2.00000 93 -11.0566 2.00000 94 -11.0551 2.00000 95 -9.3975 2.00000 96 -9.2490 2.00000 97 -9.1831 2.00000 98 -9.1594 2.00000 99 -9.0440 2.00000 100 -8.9979 2.00000 101 -8.9586 2.00000 102 -8.7934 2.00000 103 -8.1450 2.00000 104 -8.1285 2.00000 105 -7.8496 2.00000 106 -7.8177 2.00000 107 -7.8034 2.00000 108 -7.7616 2.00000 109 -7.6851 2.00000 110 -7.6501 2.00000 111 -7.6288 2.00000 112 -7.6167 2.00000 113 -7.5251 2.00000 114 -7.5213 2.00000 115 -7.4932 2.00000 116 -7.4771 2.00000 117 -7.4756 2.00000 118 -7.4452 2.00000 119 -7.3708 2.00000 120 -7.3552 2.00000 121 -7.2563 2.00000 122 -7.2105 2.00000 123 -7.2073 2.00000 124 -7.1462 2.00000 125 -7.0154 2.00000 126 -6.8941 2.00000 127 -6.8855 2.00000 128 -6.8840 2.00000 129 -6.7514 2.00000 130 -6.7355 2.00000 131 -6.7097 2.00000 132 -6.5849 2.00000 133 -6.5822 2.00000 134 -6.5703 2.00000 135 -6.5058 2.00000 136 -6.4846 2.00000 137 -6.3873 2.00000 138 -6.3302 2.00000 139 -6.3144 2.00000 140 -6.2994 2.00000 141 -6.2982 2.00000 142 -6.2118 2.00000 143 -6.1950 2.00000 144 -6.1428 2.00000 145 -6.0113 2.00000 146 -5.9556 2.00000 147 -5.7867 2.00000 148 -5.7845 2.00000 149 -5.4067 2.00000 150 -5.3949 2.00000 151 -5.3095 2.00000 152 -5.3069 2.00000 153 -5.2405 2.00000 154 -5.2029 2.00000 155 -4.9431 2.00000 156 -4.8957 2.00000 157 -4.7750 2.00000 158 -4.7149 2.00000 159 -4.6507 2.00000 160 -4.5610 2.00000 161 -4.5056 2.00000 162 -4.4618 2.00000 163 -4.4407 2.00000 164 -4.4069 2.00000 165 -4.1804 2.00000 166 -4.1521 2.00000 167 -4.1442 2.00000 168 -4.1276 2.00000 169 -3.7807 2.00000 170 -3.7606 2.00000 171 -3.6926 2.00000 172 -3.6169 2.00000 173 -3.5437 2.00000 174 -3.5123 2.00000 175 -3.4776 2.00000 176 -3.4611 2.00000 177 -3.4427 2.00000 178 -3.4384 2.00000 179 -3.4117 2.00000 180 -3.3896 2.00000 181 -3.2756 2.00000 182 -3.2753 2.00000 183 -3.2594 2.00000 184 -3.2070 2.00000 185 -3.1974 2.00000 186 -3.1397 2.00000 187 -3.1297 2.00000 188 -3.1078 2.00000 189 -3.0966 2.00000 190 -3.0924 2.00000 191 -3.0731 2.00000 192 -3.0620 2.00000 193 -3.0467 2.00000 194 -2.9754 2.00000 195 -2.9590 2.00000 196 -2.9123 2.00000 197 -2.8644 2.00000 198 -2.8438 2.00000 199 -2.8157 2.00000 200 -2.8094 2.00000 201 -2.7262 2.00000 202 -2.6889 2.00000 203 -2.6870 2.00000 204 -2.6632 2.00000 205 -2.6326 2.00000 206 -2.6075 2.00000 207 -2.5681 2.00000 208 -2.5582 2.00000 209 -2.4944 2.00000 210 -2.4202 2.00000 211 -2.3498 2.00000 212 -2.3003 2.00000 213 -2.2984 2.00000 214 -2.2399 2.00000 215 -2.2167 2.00000 216 -2.2040 2.00000 217 -2.1078 2.00000 218 -2.0830 2.00000 219 -2.0632 2.00000 220 -1.9736 2.00000 221 -1.8832 2.00000 222 -1.8569 2.00000 223 -1.8276 2.00000 224 -1.8010 2.00000 225 -1.7910 2.00000 226 -1.7676 2.00000 227 -1.7020 2.00000 228 -1.6814 2.00000 229 -1.6803 2.00000 230 -1.6595 2.00000 231 -1.6420 2.00000 232 -1.6224 2.00000 233 -1.6003 2.00000 234 -1.5918 2.00000 235 -1.5387 2.00000 236 -1.5074 2.00000 237 -1.4074 2.00000 238 -1.3866 2.00000 239 -1.3431 2.00000 240 -1.3384 2.00000 241 -1.3203 2.00000 242 -1.3099 2.00000 243 -1.2975 2.00000 244 -1.2756 2.00000 245 -1.1847 2.00000 246 -1.1459 2.00000 247 -1.1217 2.00000 248 -1.1078 2.00000 249 -1.0871 2.00000 250 -1.0586 2.00000 251 -1.0497 2.00000 252 -1.0345 2.00000 253 -0.9990 2.00000 254 -0.9714 2.00000 255 -0.9654 2.00000 256 -0.9606 2.00000 257 -0.9491 2.00000 258 -0.9221 2.00000 259 -0.9194 2.00000 260 -0.9115 2.00000 261 -0.9094 2.00000 262 -0.9093 2.00000 263 -0.9058 2.00000 264 -0.8608 2.00000 265 -0.8406 2.00000 266 -0.8316 2.00000 267 -0.8286 2.00000 268 -0.8029 2.00000 269 -0.7811 2.00000 270 -0.7794 2.00000 271 -0.7756 2.00000 272 -0.7585 2.00000 273 -0.7246 2.00000 274 -0.6862 2.00000 275 -0.6463 2.00000 276 -0.6219 2.00000 277 -0.5943 2.00000 278 -0.5333 2.00000 279 -0.4273 2.00000 280 -0.4170 2.00000 281 5.3717 0.00000 282 5.6092 0.00000 283 5.8046 0.00000 284 5.8901 0.00000 285 5.9513 0.00000 286 6.2261 0.00000 287 6.5136 0.00000 288 6.7021 0.00000 289 6.8029 0.00000 290 6.8821 0.00000 291 7.1471 0.00000 292 7.1618 0.00000 293 7.2379 0.00000 294 7.2548 0.00000 295 7.3067 0.00000 296 7.3110 0.00000 297 7.3782 0.00000 298 7.4547 0.00000 299 7.4789 0.00000 300 7.5370 0.00000 301 7.5845 0.00000 302 7.7087 0.00000 303 7.7431 0.00000 304 7.7614 0.00000 305 7.7921 0.00000 306 7.7937 0.00000 307 7.8056 0.00000 308 7.8471 0.00000 309 7.8922 0.00000 310 7.9663 0.00000 311 8.0451 0.00000 312 8.0535 0.00000 313 8.0546 0.00000 314 8.1061 0.00000 315 8.1118 0.00000 316 8.1337 0.00000 317 8.1424 0.00000 318 8.2158 0.00000 319 8.2350 0.00000 320 8.2485 0.00000 321 8.2527 0.00000 322 8.2824 0.00000 323 8.2946 0.00000 324 8.3335 0.00000 325 8.4441 0.00000 326 8.4526 0.00000 327 8.4784 0.00000 328 8.5989 0.00000 329 8.6233 0.00000 330 8.6249 0.00000 331 8.6344 0.00000 332 8.6556 0.00000 333 8.6770 0.00000 334 8.7026 0.00000 335 8.7252 0.00000 336 8.7734 0.00000 337 8.7993 0.00000 338 8.8051 0.00000 339 8.8384 0.00000 340 8.8403 0.00000 341 8.9332 0.00000 342 8.9523 0.00000 343 8.9966 0.00000 344 9.0528 0.00000 345 9.0700 0.00000 346 9.1178 0.00000 347 9.1652 0.00000 348 9.1967 0.00000 349 9.2195 0.00000 350 9.2437 0.00000 351 9.2881 0.00000 352 9.3484 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.141 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 0.141 -2.154 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.736 0.000 -0.000 -16.490 0.000 -0.000 -0.001 -0.001 0.000 -16.740 0.001 0.000 -16.494 0.001 -0.002 -0.003 -0.000 0.001 -16.740 -0.000 0.001 -16.494 -0.000 -0.000 -16.490 0.000 -0.000 -16.240 0.000 -0.000 -0.001 -0.001 0.000 -16.494 0.001 0.000 -16.244 0.001 -0.002 -0.003 -0.000 0.001 -16.494 -0.000 0.001 -16.244 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.013 -0.043 0.000 0.014 0.043 0.000 -0.000 0.001 -0.001 0.001 -0.006 0.219 0.000 0.067 0.078 0.000 -0.058 -0.053 0.000 0.000 0.000 -0.001 -0.002 0.000 0.000 3.449 0.000 0.000 -1.409 0.000 0.000 0.042 0.004 0.000 0.000 0.000 -0.013 0.067 0.000 3.218 -0.014 0.000 -1.224 0.021 0.000 0.000 0.034 -0.010 -0.006 -0.043 0.078 0.000 -0.014 3.226 0.000 0.021 -1.225 0.000 0.000 -0.029 -0.015 0.006 0.000 0.000 -1.409 0.000 0.000 1.381 0.000 0.000 -0.033 -0.003 0.000 0.000 0.000 0.014 -0.058 0.000 -1.224 0.021 0.000 1.240 -0.028 0.000 0.000 -0.028 0.013 0.005 0.043 -0.053 0.000 0.021 -1.225 0.000 -0.028 1.235 0.000 0.000 0.023 0.014 -0.002 0.000 0.000 0.042 0.000 0.000 -0.033 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 -0.000 0.000 0.004 0.000 0.000 -0.003 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.029 0.000 -0.028 0.023 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.001 0.000 -0.010 -0.015 0.000 0.013 0.014 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.006 0.006 0.000 0.005 -0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2981117 Edisp (eV): -12.48349 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1154.30124 1154.30124 1154.30124 Ewald -5270.28040 -8069.20483 -7636.12947 -0.00000 0.00000 394.12911 Hartree 5865.35595 3985.54017 4231.91414 0.00003 0.00001 351.83027 E(xc) -2509.30518 -2514.38104 -2512.44036 0.00016 0.00002 0.77377 Local -8855.04685 -4371.31657 -4944.75677 0.00161 0.00002 -763.11896 n-local -687.21928 -696.55870 -694.22704 -0.01296 -0.00028 -2.35411 augment 156.46649 168.29710 160.55436 -0.00068 -0.00008 2.16267 Kinetic 10160.53373 10357.69084 10254.93468 0.06403 0.00409 16.06474 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.33871 -14.02962 -13.80216 -0.00000 0.00000 0.46179 ------------------------------------------------------------------------------------- Total 1.46699 0.33861 0.34863 0.00000 0.00000 -0.05071 in kB 1.57120 0.36266 0.37340 0.00000 0.00000 -0.05432 external pressure = 0.77 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1495.91 direct lattice vectors reciprocal lattice vectors 19.619970476 0.000000000 -0.156182341 0.051006261 -0.062026709 0.004746579 9.809985238 8.061043494 -0.078091171 0.000000000 0.124053418 0.000000000 -0.880836748 0.000000000 9.465383394 0.000841622 0.000000000 0.105726444 length of vectors 19.620592101 12.697335579 9.506279828 0.080445518 0.124053418 0.105729794 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.138E+03 -.927E-06 0.632E+02 0.136E+03 -.352E-11 -.636E+02 0.104E+01 0.136E-19 0.380E+00 0.431E-05 -.296E-06 -.612E-03 0.138E+03 0.927E-06 -.632E+02 -.136E+03 0.251E-11 0.636E+02 -.104E+01 -.136E-19 -.380E+00 -.431E-05 0.296E-06 0.612E-03 -.143E+03 0.169E-05 0.823E+02 0.142E+03 0.661E-11 -.822E+02 0.710E+00 -.339E-20 -.217E+00 0.217E-02 0.288E-06 -.187E-02 0.143E+03 -.169E-05 -.823E+02 -.142E+03 -.158E-11 0.822E+02 -.710E+00 0.339E-20 0.217E+00 -.217E-02 -.288E-06 0.187E-02 -.250E+02 -.750E+02 -.704E+02 0.244E+02 0.743E+02 0.707E+02 0.468E+00 0.617E+00 -.270E+00 0.358E-02 -.174E-02 -.110E-02 0.250E+02 -.750E+02 0.704E+02 -.244E+02 0.743E+02 -.707E+02 -.468E+00 0.617E+00 0.270E+00 -.358E-02 -.174E-02 0.110E-02 0.250E+02 0.750E+02 0.704E+02 -.244E+02 -.743E+02 -.707E+02 -.468E+00 -.617E+00 0.270E+00 -.358E-02 0.174E-02 0.110E-02 -.250E+02 0.750E+02 -.704E+02 0.244E+02 -.743E+02 0.707E+02 0.468E+00 -.617E+00 -.270E+00 0.358E-02 0.174E-02 -.110E-02 -.494E-12 -.745E-14 -.239E-11 0.614E-12 0.452E-12 -.401E-12 0.000E+00 0.000E+00 -.827E-24 -.486E-12 0.369E-12 0.105E-12 0.134E-13 0.867E-13 -.411E-16 -.158E-12 0.603E-12 -.426E-12 0.236E-24 0.000E+00 0.000E+00 -.441E-12 0.190E-12 -.573E-12 -.139E-13 -.405E-13 -.251E-14 -.133E-11 0.725E-12 0.926E-12 0.207E-23 0.000E+00 0.000E+00 0.828E-12 0.634E-13 0.949E-13 -.571E-12 -.408E-12 0.198E-11 0.342E-12 -.712E-12 0.161E-11 -.455E-23 0.000E+00 0.000E+00 0.296E-12 0.180E-12 0.289E-12 0.310E+01 0.172E+01 0.227E+01 -.309E+01 -.138E+01 -.248E+01 -.243E-01 -.256E+00 0.205E+00 -.856E-04 0.192E-03 -.169E-03 -.310E+01 0.172E+01 -.227E+01 0.309E+01 -.138E+01 0.248E+01 0.243E-01 -.256E+00 -.205E+00 0.857E-04 0.192E-03 0.169E-03 -.310E+01 -.172E+01 -.227E+01 0.309E+01 0.138E+01 0.248E+01 0.243E-01 0.256E+00 -.205E+00 0.856E-04 -.192E-03 0.169E-03 0.310E+01 -.172E+01 0.227E+01 -.309E+01 0.138E+01 -.248E+01 -.243E-01 0.256E+00 0.205E+00 -.857E-04 -.192E-03 -.169E-03 -.494E+02 0.304E+01 -.601E+01 0.485E+02 -.501E+01 0.585E+01 0.896E+00 0.201E+01 0.115E+00 0.757E-02 0.703E-03 0.970E-03 0.494E+02 0.304E+01 0.601E+01 -.485E+02 -.501E+01 -.585E+01 -.896E+00 0.201E+01 -.115E+00 -.757E-02 0.703E-03 -.969E-03 0.494E+02 -.304E+01 0.601E+01 -.485E+02 0.501E+01 -.585E+01 -.896E+00 -.201E+01 -.115E+00 -.757E-02 -.703E-03 -.970E-03 -.494E+02 -.304E+01 -.601E+01 0.485E+02 0.501E+01 0.585E+01 0.896E+00 -.201E+01 0.115E+00 0.757E-02 -.703E-03 0.969E-03 0.491E+02 -.475E+01 0.130E+01 -.515E+02 0.642E+01 -.677E+00 0.248E+01 -.163E+01 -.547E+00 -.531E-02 0.228E-02 0.156E-03 -.491E+02 -.475E+01 -.130E+01 0.515E+02 0.642E+01 0.677E+00 -.248E+01 -.163E+01 0.547E+00 0.531E-02 0.228E-02 -.156E-03 -.491E+02 0.475E+01 -.130E+01 0.515E+02 -.642E+01 0.677E+00 -.248E+01 0.163E+01 0.547E+00 0.531E-02 -.228E-02 -.156E-03 0.491E+02 0.475E+01 0.130E+01 -.515E+02 -.642E+01 -.677E+00 0.248E+01 0.163E+01 -.547E+00 -.531E-02 -.228E-02 0.156E-03 -.505E+01 0.146E-05 -.525E+02 0.473E+01 0.559E-11 0.528E+02 0.307E+00 -.542E-19 -.263E+00 0.229E-02 0.404E-06 -.295E-03 0.505E+01 -.146E-05 0.525E+02 -.473E+01 -.110E-11 -.528E+02 -.307E+00 0.542E-19 0.263E+00 -.229E-02 -.404E-06 0.295E-03 0.979E+01 0.150E-05 0.496E+02 -.982E+01 0.569E-11 -.500E+02 0.843E-03 0.542E-19 0.418E+00 0.425E-02 -.231E-07 -.321E-02 -.979E+01 -.150E-05 -.496E+02 0.982E+01 -.373E-11 0.500E+02 -.843E-03 -.542E-19 -.418E+00 -.425E-02 0.230E-07 0.321E-02 0.224E+02 -.808E+02 0.312E+02 -.226E+02 0.810E+02 -.317E+02 0.193E+00 -.160E+00 0.432E+00 0.383E-02 -.164E-02 0.617E-03 -.224E+02 -.808E+02 -.312E+02 0.226E+02 0.810E+02 0.317E+02 -.193E+00 -.160E+00 -.432E+00 -.383E-02 -.164E-02 -.617E-03 -.224E+02 0.808E+02 -.312E+02 0.226E+02 -.810E+02 0.317E+02 -.193E+00 0.160E+00 -.432E+00 -.383E-02 0.164E-02 -.617E-03 0.224E+02 0.808E+02 0.312E+02 -.226E+02 -.810E+02 -.317E+02 0.193E+00 0.160E+00 0.432E+00 0.383E-02 0.164E-02 0.617E-03 0.252E+02 -.212E+03 0.111E+03 -.363E+02 0.246E+03 -.132E+03 0.111E+02 -.347E+02 0.215E+02 0.395E-03 0.211E-02 0.472E-02 -.252E+02 -.212E+03 -.111E+03 0.363E+02 0.246E+03 0.132E+03 -.111E+02 -.347E+02 -.215E+02 -.395E-03 0.211E-02 -.472E-02 -.252E+02 0.212E+03 -.111E+03 0.363E+02 -.246E+03 0.132E+03 -.111E+02 0.347E+02 -.215E+02 -.395E-03 -.211E-02 -.472E-02 0.252E+02 0.212E+03 0.111E+03 -.363E+02 -.246E+03 -.132E+03 0.111E+02 0.347E+02 0.215E+02 0.395E-03 -.211E-02 0.472E-02 0.128E+02 0.218E+03 0.110E+03 -.212E+02 -.254E+03 -.133E+03 0.846E+01 0.362E+02 0.235E+02 0.532E-03 -.554E-02 -.190E-02 -.128E+02 0.218E+03 -.110E+03 0.212E+02 -.254E+03 0.133E+03 -.846E+01 0.362E+02 -.235E+02 -.531E-03 -.554E-02 0.190E-02 -.128E+02 -.218E+03 -.110E+03 0.212E+02 0.254E+03 0.133E+03 -.846E+01 -.362E+02 -.235E+02 -.532E-03 0.554E-02 0.190E-02 0.128E+02 -.218E+03 0.110E+03 -.212E+02 0.254E+03 -.133E+03 0.846E+01 -.362E+02 0.235E+02 0.531E-03 0.554E-02 -.190E-02 0.339E+02 0.228E+02 -.230E+03 -.468E+02 -.257E+02 0.270E+03 0.130E+02 0.292E+01 -.406E+02 0.146E-02 -.133E-02 0.258E-02 -.339E+02 0.228E+02 0.230E+03 0.468E+02 -.257E+02 -.270E+03 -.130E+02 0.292E+01 0.406E+02 -.146E-02 -.133E-02 -.258E-02 -.339E+02 -.228E+02 0.230E+03 0.468E+02 0.257E+02 -.270E+03 -.130E+02 -.292E+01 0.406E+02 -.146E-02 0.133E-02 -.258E-02 0.339E+02 -.228E+02 -.230E+03 -.468E+02 0.257E+02 0.270E+03 0.130E+02 -.292E+01 -.406E+02 0.146E-02 0.133E-02 0.258E-02 -.103E+02 -.201E+03 0.966E+02 0.201E+01 0.235E+03 -.113E+03 0.832E+01 -.343E+02 0.164E+02 0.255E-02 0.116E-02 -.609E-02 0.103E+02 -.201E+03 -.966E+02 -.201E+01 0.235E+03 0.113E+03 -.832E+01 -.343E+02 -.164E+02 -.255E-02 0.116E-02 0.609E-02 0.103E+02 0.201E+03 -.966E+02 -.201E+01 -.235E+03 0.113E+03 -.832E+01 0.343E+02 -.164E+02 -.255E-02 -.116E-02 0.609E-02 -.103E+02 0.201E+03 0.966E+02 0.201E+01 -.235E+03 -.113E+03 0.832E+01 0.343E+02 0.164E+02 0.255E-02 -.116E-02 -.609E-02 0.142E+02 0.192E+03 0.977E+02 -.230E+02 -.225E+03 -.113E+03 0.888E+01 0.330E+02 0.151E+02 0.291E-02 -.484E-03 -.121E-02 -.142E+02 0.192E+03 -.977E+02 0.230E+02 -.225E+03 0.113E+03 -.888E+01 0.330E+02 -.151E+02 -.291E-02 -.484E-03 0.121E-02 -.142E+02 -.192E+03 -.977E+02 0.230E+02 0.225E+03 0.113E+03 -.888E+01 -.330E+02 -.151E+02 -.291E-02 0.484E-03 0.121E-02 0.142E+02 -.192E+03 0.977E+02 -.230E+02 0.225E+03 -.113E+03 0.888E+01 -.330E+02 0.151E+02 0.291E-02 0.484E-03 -.121E-02 0.260E+02 -.290E+02 -.205E+03 -.376E+02 0.337E+02 0.243E+03 0.116E+02 -.474E+01 -.379E+02 0.249E-02 0.266E-03 -.192E-02 -.260E+02 -.290E+02 0.205E+03 0.376E+02 0.337E+02 -.243E+03 -.116E+02 -.474E+01 0.379E+02 -.249E-02 0.266E-03 0.192E-02 -.260E+02 0.290E+02 0.205E+03 0.376E+02 -.337E+02 -.243E+03 -.116E+02 0.474E+01 0.379E+02 -.249E-02 -.266E-03 0.192E-02 0.260E+02 0.290E+02 -.205E+03 -.376E+02 -.337E+02 0.243E+03 0.116E+02 0.474E+01 -.379E+02 0.249E-02 -.266E-03 -.192E-02 -.245E+03 -.511E+02 -.715E+01 0.285E+03 0.582E+02 0.111E+02 -.402E+02 -.713E+01 -.393E+01 0.267E-02 0.280E-03 -.122E-02 0.245E+03 -.511E+02 0.715E+01 -.285E+03 0.582E+02 -.111E+02 0.402E+02 -.713E+01 0.393E+01 -.267E-02 0.280E-03 0.122E-02 0.245E+03 0.511E+02 0.715E+01 -.285E+03 -.582E+02 -.111E+02 0.402E+02 0.713E+01 0.393E+01 -.267E-02 -.280E-03 0.122E-02 -.245E+03 0.511E+02 -.715E+01 0.285E+03 -.582E+02 0.111E+02 -.402E+02 0.713E+01 -.393E+01 0.267E-02 -.280E-03 -.122E-02 -.275E+03 0.137E+02 0.120E+02 0.322E+03 -.151E+02 -.124E+02 -.472E+02 0.137E+01 0.402E+00 0.264E-03 0.193E-02 -.852E-03 0.275E+03 0.137E+02 -.120E+02 -.322E+03 -.151E+02 0.124E+02 0.472E+02 0.137E+01 -.402E+00 -.263E-03 0.193E-02 0.852E-03 0.275E+03 -.137E+02 -.120E+02 -.322E+03 0.151E+02 0.124E+02 0.472E+02 -.137E+01 -.402E+00 -.264E-03 -.193E-02 0.852E-03 -.275E+03 -.137E+02 0.120E+02 0.322E+03 0.151E+02 -.124E+02 -.472E+02 -.137E+01 0.402E+00 0.263E-03 -.193E-02 -.852E-03 0.122E+02 0.151E-05 -.104E+03 -.381E+02 0.969E-11 0.769E+02 0.256E+02 0.000E+00 0.268E+02 0.124E-01 0.621E-07 -.107E-01 -.122E+02 -.151E-05 0.104E+03 0.381E+02 -.718E-11 -.769E+02 -.256E+02 0.000E+00 -.268E+02 -.124E-01 -.621E-07 0.107E-01 0.734E+01 0.153E-04 -.108E+03 -.138E+02 0.312E-11 0.750E+02 0.653E+01 0.271E-19 0.333E+02 0.103E-01 -.298E-06 -.519E-02 -.734E+01 -.153E-04 0.108E+03 0.138E+02 -.306E-11 -.750E+02 -.653E+01 -.271E-19 -.333E+02 -.103E-01 0.298E-06 0.519E-02 0.206E+02 0.580E+02 -.643E+01 -.245E+02 -.238E+02 -.636E+00 0.398E+01 -.342E+02 0.705E+01 0.902E-03 0.104E-02 -.329E-02 -.206E+02 0.580E+02 0.643E+01 0.245E+02 -.238E+02 0.636E+00 -.398E+01 -.342E+02 -.705E+01 -.902E-03 0.104E-02 0.329E-02 -.206E+02 -.580E+02 0.643E+01 0.245E+02 0.238E+02 0.636E+00 -.398E+01 0.342E+02 -.705E+01 -.902E-03 -.104E-02 0.329E-02 0.206E+02 -.580E+02 -.643E+01 -.245E+02 0.238E+02 -.636E+00 0.398E+01 0.342E+02 0.705E+01 0.902E-03 -.104E-02 -.329E-02 0.110E+02 -.101E+03 0.160E+03 -.415E+02 0.893E+02 -.184E+03 0.305E+02 0.117E+02 0.238E+02 0.668E-02 -.210E-02 0.663E-02 -.110E+02 -.101E+03 -.160E+03 0.415E+02 0.893E+02 0.184E+03 -.305E+02 0.117E+02 -.238E+02 -.668E-02 -.210E-02 -.664E-02 -.110E+02 0.101E+03 -.160E+03 0.415E+02 -.893E+02 0.184E+03 -.305E+02 -.117E+02 -.238E+02 -.668E-02 0.210E-02 -.663E-02 0.110E+02 0.101E+03 0.160E+03 -.415E+02 -.893E+02 -.184E+03 0.305E+02 -.117E+02 0.238E+02 0.668E-02 0.210E-02 0.664E-02 -.133E+02 0.650E+02 0.115E+03 -.625E+01 -.353E+02 -.130E+03 0.195E+02 -.296E+02 0.143E+02 0.709E-02 0.160E-02 -.385E-02 0.133E+02 0.650E+02 -.115E+03 0.625E+01 -.353E+02 0.130E+03 -.195E+02 -.296E+02 -.143E+02 -.709E-02 0.160E-02 0.385E-02 0.133E+02 -.650E+02 -.115E+03 0.625E+01 0.353E+02 0.130E+03 -.195E+02 0.296E+02 -.143E+02 -.709E-02 -.160E-02 0.385E-02 -.133E+02 -.650E+02 0.115E+03 -.625E+01 0.353E+02 -.130E+03 0.195E+02 0.296E+02 0.143E+02 0.709E-02 -.160E-02 -.385E-02 -.205E+02 0.295E+02 -.350E+02 0.394E+02 -.653E+01 0.486E+02 -.189E+02 -.229E+02 -.136E+02 0.297E-02 0.699E-03 -.101E-02 0.205E+02 0.295E+02 0.350E+02 -.394E+02 -.653E+01 -.486E+02 0.189E+02 -.229E+02 0.136E+02 -.297E-02 0.699E-03 0.101E-02 0.205E+02 -.295E+02 0.350E+02 -.394E+02 0.653E+01 -.486E+02 0.189E+02 0.229E+02 0.136E+02 -.297E-02 -.699E-03 0.101E-02 -.205E+02 -.295E+02 -.350E+02 0.394E+02 0.653E+01 0.486E+02 -.189E+02 0.229E+02 -.136E+02 0.297E-02 -.699E-03 -.101E-02 0.353E+02 0.166E-04 -.581E+02 -.630E+02 -.313E-11 0.355E+02 0.277E+02 0.000E+00 0.225E+02 0.669E-02 -.402E-06 0.172E-02 -.353E+02 -.166E-04 0.581E+02 0.630E+02 -.480E-11 -.355E+02 -.277E+02 0.000E+00 -.225E+02 -.669E-02 0.402E-06 -.172E-02 -.726E+02 0.225E-05 -.992E+01 0.804E+02 0.128E-11 0.885E+01 -.772E+01 0.000E+00 0.108E+01 0.460E-03 0.224E-07 -.397E-03 0.726E+02 -.225E-05 0.992E+01 -.804E+02 -.836E-12 -.885E+01 0.772E+01 0.000E+00 -.108E+01 -.460E-03 -.224E-07 0.397E-03 0.402E+01 -.354E-06 -.962E+02 -.480E+01 0.125E-11 0.105E+03 0.709E+00 0.169E-20 -.823E+01 0.648E-03 -.364E-08 0.457E-03 -.402E+01 0.354E-06 0.962E+02 0.480E+01 -.173E-11 -.105E+03 -.709E+00 -.169E-20 0.823E+01 -.648E-03 0.364E-08 -.457E-03 -.537E+02 0.614E-05 -.344E+02 0.606E+02 -.180E-12 0.369E+02 -.679E+01 0.847E-21 -.244E+01 0.538E-03 -.733E-07 -.501E-03 0.537E+02 -.614E-05 0.344E+02 -.606E+02 -.779E-12 -.369E+02 0.679E+01 -.847E-21 0.244E+01 -.538E-03 0.733E-07 0.501E-03 0.447E+02 0.831E-06 -.932E+02 -.494E+02 0.279E-12 0.100E+03 0.462E+01 0.000E+00 -.708E+01 -.280E-03 -.394E-07 0.376E-03 -.447E+02 -.831E-06 0.932E+02 0.494E+02 -.406E-12 -.100E+03 -.462E+01 0.000E+00 0.708E+01 0.280E-03 0.394E-07 -.376E-03 -.366E+02 0.317E+02 -.459E+02 0.411E+02 -.341E+02 0.508E+02 -.445E+01 0.228E+01 -.490E+01 0.298E-03 0.744E-05 0.926E-04 0.366E+02 0.317E+02 0.459E+02 -.411E+02 -.341E+02 -.508E+02 0.445E+01 0.228E+01 0.490E+01 -.298E-03 0.737E-05 -.926E-04 0.366E+02 -.317E+02 0.459E+02 -.411E+02 0.341E+02 -.508E+02 0.445E+01 -.228E+01 0.490E+01 -.298E-03 -.744E-05 -.926E-04 -.366E+02 -.317E+02 -.459E+02 0.411E+02 0.341E+02 0.508E+02 -.445E+01 -.228E+01 -.490E+01 0.298E-03 -.737E-05 0.926E-04 0.431E+02 0.662E+02 0.218E+02 -.475E+02 -.723E+02 -.241E+02 0.451E+01 0.605E+01 0.235E+01 0.373E-03 0.144E-03 -.148E-03 -.431E+02 0.662E+02 -.218E+02 0.475E+02 -.723E+02 0.241E+02 -.451E+01 0.605E+01 -.235E+01 -.373E-03 0.144E-03 0.148E-03 -.431E+02 -.662E+02 -.218E+02 0.475E+02 0.723E+02 0.241E+02 -.451E+01 -.605E+01 -.235E+01 -.373E-03 -.144E-03 0.148E-03 0.431E+02 -.662E+02 0.218E+02 -.475E+02 0.723E+02 -.241E+02 0.451E+01 -.605E+01 0.235E+01 0.373E-03 -.144E-03 -.148E-03 -.671E+02 -.208E+02 0.367E+02 0.744E+02 0.208E+02 -.391E+02 -.730E+01 -.363E-01 0.235E+01 0.195E-03 -.281E-03 0.613E-03 0.671E+02 -.208E+02 -.367E+02 -.744E+02 0.208E+02 0.391E+02 0.730E+01 -.363E-01 -.235E+01 -.194E-03 -.281E-03 -.613E-03 0.671E+02 0.208E+02 -.367E+02 -.744E+02 -.208E+02 0.391E+02 0.730E+01 0.363E-01 -.235E+01 -.195E-03 0.281E-03 -.613E-03 -.671E+02 0.208E+02 0.367E+02 0.744E+02 -.208E+02 -.391E+02 -.730E+01 0.363E-01 0.235E+01 0.194E-03 0.281E-03 0.613E-03 -.502E+01 -.489E+02 -.255E+02 0.483E+01 0.531E+02 0.324E+02 0.296E+00 -.420E+01 -.685E+01 0.759E-03 -.963E-03 -.281E-03 0.502E+01 -.489E+02 0.255E+02 -.483E+01 0.531E+02 -.324E+02 -.296E+00 -.420E+01 0.685E+01 -.759E-03 -.963E-03 0.281E-03 0.502E+01 0.489E+02 0.255E+02 -.483E+01 -.531E+02 -.324E+02 -.296E+00 0.420E+01 0.685E+01 -.759E-03 0.963E-03 0.281E-03 -.502E+01 0.489E+02 -.255E+02 0.483E+01 -.531E+02 0.324E+02 0.296E+00 0.420E+01 -.685E+01 0.759E-03 0.963E-03 -.281E-03 -.638E+02 0.400E+02 0.435E+02 0.705E+02 -.431E+02 -.471E+02 -.674E+01 0.304E+01 0.357E+01 0.433E-03 0.380E-03 0.399E-04 0.638E+02 0.400E+02 -.435E+02 -.705E+02 -.431E+02 0.471E+02 0.674E+01 0.304E+01 -.357E+01 -.433E-03 0.380E-03 -.399E-04 0.638E+02 -.400E+02 -.435E+02 -.705E+02 0.431E+02 0.471E+02 0.674E+01 -.304E+01 -.357E+01 -.433E-03 -.380E-03 -.399E-04 -.638E+02 -.400E+02 0.435E+02 0.705E+02 0.431E+02 -.471E+02 -.674E+01 -.304E+01 0.357E+01 0.433E-03 -.380E-03 0.399E-04 0.124E+02 0.541E+02 -.266E+02 -.149E+02 -.594E+02 0.325E+02 0.249E+01 0.520E+01 -.591E+01 0.372E-03 0.252E-03 0.992E-04 -.124E+02 0.541E+02 0.266E+02 0.149E+02 -.594E+02 -.325E+02 -.249E+01 0.520E+01 0.591E+01 -.372E-03 0.252E-03 -.992E-04 -.124E+02 -.541E+02 0.266E+02 0.149E+02 0.594E+02 -.325E+02 -.249E+01 -.520E+01 0.591E+01 -.372E-03 -.252E-03 -.992E-04 0.124E+02 -.541E+02 -.266E+02 -.149E+02 0.594E+02 0.325E+02 0.249E+01 -.520E+01 -.591E+01 0.372E-03 -.252E-03 0.992E-04 -.709E+01 0.795E+02 -.313E+01 0.816E+01 -.873E+02 0.245E+01 -.112E+01 0.771E+01 0.642E+00 0.441E-03 0.255E-03 0.627E-04 0.709E+01 0.795E+02 0.313E+01 -.816E+01 -.873E+02 -.245E+01 0.112E+01 0.771E+01 -.642E+00 -.441E-03 0.255E-03 -.627E-04 0.709E+01 -.795E+02 0.313E+01 -.816E+01 0.873E+02 -.245E+01 0.112E+01 -.771E+01 -.642E+00 -.441E-03 -.255E-03 -.627E-04 -.709E+01 -.795E+02 -.313E+01 0.816E+01 0.873E+02 0.245E+01 -.112E+01 -.771E+01 0.642E+00 0.441E-03 -.255E-03 0.627E-04 0.422E+02 -.955E+01 0.191E+02 -.487E+02 0.111E+02 -.229E+02 0.653E+01 -.160E+01 0.383E+01 0.714E-03 0.193E-03 0.543E-04 -.422E+02 -.955E+01 -.191E+02 0.487E+02 0.111E+02 0.229E+02 -.653E+01 -.160E+01 -.383E+01 -.714E-03 0.193E-03 -.544E-04 -.422E+02 0.955E+01 -.191E+02 0.487E+02 -.111E+02 0.229E+02 -.653E+01 0.160E+01 -.383E+01 -.714E-03 -.193E-03 -.543E-04 0.422E+02 0.955E+01 0.191E+02 -.487E+02 -.111E+02 -.229E+02 0.653E+01 0.160E+01 0.383E+01 0.714E-03 -.193E-03 0.544E-04 -.577E+02 0.341E-05 0.147E+02 0.647E+02 -.302E-12 -.171E+02 -.700E+01 -.169E-20 0.245E+01 0.804E-03 -.515E-07 -.766E-04 0.577E+02 -.341E-05 -.147E+02 -.647E+02 -.341E-13 0.171E+02 0.700E+01 0.169E-20 -.245E+01 -.804E-03 0.515E-07 0.766E-04 0.136E+02 0.402E-06 -.805E+02 -.140E+02 -.435E-12 0.886E+02 0.421E+00 0.000E+00 -.811E+01 0.763E-03 -.456E-07 0.621E-03 -.136E+02 -.402E-06 0.805E+02 0.140E+02 -.568E-12 -.886E+02 -.421E+00 0.000E+00 0.811E+01 -.763E-03 0.456E-07 -.621E-03 ----------------------------------------------------------------------------------------------- -.996E-11 -.195E-09 0.102E-09 0.391E-12 -.608E-12 -.412E-12 -.266E-13 0.000E+00 0.124E-13 -.971E-11 0.264E-10 -.651E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24911 0.00000 3.89698 0.032045 -0.000000 -0.023366 5.49003 0.00000 5.41222 -0.032045 -0.000000 0.023366 2.91722 0.00000 8.72145 0.028796 -0.000000 -0.042060 15.82191 0.00000 0.58776 -0.028796 -0.000000 0.042060 22.70465 4.99357 7.79987 -0.029704 -0.007481 0.008254 15.65445 4.99357 1.35315 0.029704 -0.007481 -0.008254 5.84447 3.06748 1.43124 0.029704 0.007481 -0.008254 12.89467 3.06748 7.87796 -0.029704 0.007481 0.008254 9.36957 0.00000 4.65460 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.46457 4.03052 4.69365 -0.000000 -0.000000 -0.000000 14.27456 4.03052 4.61555 -0.000000 -0.000000 -0.000000 19.40344 4.00563 2.20221 -0.013420 0.067018 -0.017414 18.95566 4.00563 6.95081 0.013420 0.067018 0.017414 9.14567 4.05541 7.02890 0.013420 -0.067018 0.017414 9.59346 4.05541 2.28030 -0.013420 -0.067018 -0.017414 21.06444 5.32263 4.72327 -0.074027 0.042823 -0.038168 17.29467 5.32263 4.42975 0.074027 0.042823 0.038168 7.48468 2.73842 4.50784 0.074027 -0.042823 0.038168 11.25445 2.73842 4.80136 -0.074027 -0.042823 -0.038168 16.80517 2.72326 9.17536 0.030753 0.028338 0.084300 21.55394 2.72326 -0.02235 -0.030753 0.028338 -0.084300 11.74395 5.33778 0.05574 -0.030753 -0.028338 -0.084300 6.99518 5.33778 9.25346 0.030753 -0.028338 0.084300 3.90123 0.00000 2.50174 -0.014921 -0.000000 0.002750 14.83791 0.00000 6.80746 0.014921 -0.000000 -0.002750 2.12658 0.00000 5.60818 -0.012636 -0.000000 -0.034226 16.61256 0.00000 3.70102 0.012636 -0.000000 0.034226 23.08281 6.27923 1.12665 -0.041403 -0.010067 0.014865 15.27629 6.27923 8.02636 0.041403 -0.010067 -0.014865 5.46631 1.78182 8.10446 0.041403 0.010067 -0.014865 13.27283 1.78182 1.20475 -0.041403 0.010067 0.014865 20.18780 3.79635 8.54786 -0.047904 -0.003338 -0.060971 18.17131 3.79635 0.60515 0.047904 -0.003338 0.060971 8.36132 4.26469 0.68325 0.047904 0.003338 0.060971 10.37781 4.26469 8.62595 -0.047904 0.003338 -0.060971 20.66582 4.23482 3.81331 0.040487 0.070679 0.148388 17.69328 4.23482 5.33970 -0.040487 0.070679 -0.148388 7.88329 3.82622 5.41779 -0.040487 -0.070679 -0.148388 10.85584 3.82622 3.89141 0.040487 -0.070679 0.148388 20.50422 5.09944 6.07563 -0.002254 0.031805 -0.093538 17.85488 5.09944 3.07739 0.002254 0.031805 0.093538 8.04490 2.96160 3.15548 0.002254 -0.031805 0.093538 10.69424 2.96160 6.15372 -0.002254 -0.031805 -0.093538 20.60938 6.64640 4.17794 0.005814 -0.070212 0.022657 17.74972 6.64640 4.97508 -0.005814 -0.070212 -0.022657 7.93974 1.41465 5.05317 -0.005814 0.070212 -0.022657 10.79940 1.41465 4.25603 0.005814 0.070212 0.022657 20.15480 1.39036 8.97227 -0.060923 0.048467 -0.011801 18.20430 1.39036 0.18075 0.060923 0.048467 0.011801 8.39431 6.67068 0.25884 0.060923 -0.048467 0.011801 10.34482 6.67068 9.05036 -0.060923 -0.048467 -0.011801 21.04646 2.99100 1.35909 -0.072021 -0.091291 0.063098 17.31264 2.99100 7.79393 0.072021 -0.091291 -0.063098 7.50266 5.07005 7.87202 0.072021 0.091291 -0.063098 11.23648 5.07005 1.43718 -0.072021 0.091291 0.063098 22.55031 5.41150 4.82285 0.118415 -0.042944 -0.022450 15.80879 5.41150 4.33017 -0.118415 -0.042944 0.022450 5.99881 2.64955 4.40826 -0.118415 0.042944 0.022450 12.74032 2.64955 4.90094 0.118415 0.042944 -0.022450 3.40277 2.67595 0.11933 0.032259 -0.012280 0.043628 15.33636 2.67595 9.18987 -0.032259 -0.012280 -0.043628 25.14635 5.38510 9.11178 -0.032259 0.012280 -0.043628 13.21276 5.38510 0.04124 0.032259 0.012280 0.043628 0.81154 0.00000 2.16350 -0.151458 -0.000000 -0.101374 17.92760 0.00000 7.14570 0.151458 -0.000000 0.101374 9.82994 0.00000 6.64763 0.093391 -0.000000 -0.006240 8.90919 0.00000 2.66157 -0.093391 -0.000000 0.006240 3.54033 2.81733 6.11972 0.025359 -0.005696 -0.056393 15.19880 2.81733 3.18948 -0.025359 -0.005696 0.056393 25.00879 5.24371 3.11139 -0.025359 0.005696 0.056393 13.35031 5.24371 6.04163 0.025359 0.005696 -0.056393 20.07506 5.82823 1.49348 0.018784 0.044083 -0.061334 18.28404 5.82823 7.65954 -0.018784 0.044083 0.061334 8.47406 2.23282 7.73763 -0.018784 -0.044083 0.061334 10.26508 2.23282 1.57157 0.018784 -0.044083 -0.061334 19.47375 2.16590 6.17797 -0.125457 0.104395 -0.030662 18.88535 2.16590 2.97505 0.125457 0.104395 0.030662 9.07537 5.89514 3.05314 0.125457 -0.104395 0.030662 9.66376 5.89514 6.25606 -0.125457 -0.104395 -0.030662 3.55334 2.97690 3.19780 0.024187 0.122218 0.036119 15.18579 2.97690 6.11140 -0.024187 0.122218 -0.036119 24.99578 5.08414 6.03331 -0.024187 -0.122218 -0.036119 13.36333 5.08414 3.11971 0.024187 -0.122218 0.036119 12.08539 0.00000 7.89686 -0.038743 -0.000000 -0.010372 6.65374 0.00000 1.41234 0.038743 -0.000000 0.010372 1.79343 0.00000 2.04039 0.066505 -0.000000 -0.052163 16.94570 0.00000 7.26881 -0.066505 -0.000000 0.052163 0.73222 0.00000 3.13885 -0.074013 -0.000000 0.042575 18.00691 0.00000 6.17035 0.074013 -0.000000 -0.042575 10.76795 0.00000 7.00180 0.067013 -0.000000 0.050364 7.97119 0.00000 2.30740 -0.067013 -0.000000 -0.050364 9.30083 0.00000 7.46214 -0.115695 -0.000000 0.025446 9.43830 0.00000 1.84706 0.115695 -0.000000 -0.025446 4.17457 2.46395 6.81786 -0.010755 -0.013677 -0.001585 14.56456 2.46395 2.49135 0.010755 -0.013677 0.001585 24.37455 5.59710 2.41325 0.010755 0.013677 0.001585 13.98456 5.59710 6.73976 -0.010755 0.013677 -0.001585 2.99075 2.04991 5.83661 0.033136 -0.033494 0.007027 15.74838 2.04991 3.47259 -0.033136 -0.033494 -0.007027 25.55837 6.01113 3.39450 -0.033136 0.033494 -0.007027 12.80074 6.01113 5.75852 0.033136 0.033494 0.007027 21.02767 5.84033 1.21438 -0.053461 -0.005223 0.014464 17.33143 5.84033 7.93864 0.053461 -0.005223 -0.014464 7.52145 2.22071 8.01673 0.053461 0.005223 -0.014464 11.21769 2.22071 1.29247 -0.053461 0.005223 0.014464 20.06338 6.34278 2.33247 0.112432 -0.062361 0.007025 18.29573 6.34278 6.82055 -0.112432 -0.062361 -0.007025 8.48574 1.71826 6.89864 -0.112432 0.062361 -0.007025 10.25339 1.71826 2.41056 0.112432 0.062361 0.007025 20.28191 1.79340 5.77302 0.040576 -0.032946 -0.010409 18.07719 1.79340 3.38000 -0.040576 -0.032946 0.010409 8.26721 6.26764 3.45809 -0.040576 0.032946 0.010409 10.47193 6.26764 5.85111 0.040576 0.032946 -0.010409 19.20004 1.53551 6.87386 0.036998 -0.085925 -0.006541 19.15906 1.53551 2.27916 -0.036998 -0.085925 0.006541 9.34907 6.52553 2.35725 -0.036998 0.085925 0.006541 9.39006 6.52553 6.95195 0.036998 0.085925 -0.006541 3.68594 2.00345 3.10956 -0.027329 -0.040211 -0.021490 15.05319 2.00345 6.19964 0.027329 -0.040211 0.021490 24.86318 6.05760 6.12155 0.027329 0.040211 0.021490 13.49593 6.05760 3.03147 -0.027329 0.040211 -0.021490 22.33449 3.16498 2.54514 0.039366 -0.025390 0.030075 16.02461 3.16498 6.60788 -0.039366 -0.025390 -0.030075 6.21463 4.89607 6.68597 -0.039366 0.025390 -0.030075 12.52451 4.89607 2.62323 0.039366 0.025390 0.030075 13.03215 0.00000 7.59614 0.009357 -0.000000 0.042665 5.70699 0.00000 1.71306 -0.009357 -0.000000 -0.042665 12.06044 0.00000 8.87791 0.018568 -0.000000 -0.007939 6.67869 0.00000 0.43129 -0.018568 -0.000000 0.007939 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5138141930 eV energy without entropy= -688.5138141930 energy(sigma->0) = -688.51381419 d Force = 0.2302595E-02[-0.392E-05, 0.461E-02] d Energy = 0.2048072E-02 0.255E-03 d Force =-0.4835190E-01[-0.458E-01,-0.509E-01] d Ewald = 0.4030967E+01-0.408E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1225706E-01 (-0.8755461E+00) number of electron 559.9999960 magnetization augmentation part 35.1385057 magnetization free energy = -0.676018057862E+03 energy without entropy= -0.676018057862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1522477E-01 (-0.1908803E-01) number of electron 559.9999960 magnetization augmentation part 35.1532041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9758 0.9758 free energy = -0.676033282637E+03 energy without entropy= -0.676033282637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1169439E-02 (-0.3601181E-03) number of electron 559.9999960 magnetization augmentation part 35.1566248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 1.0679 1.8118 free energy = -0.676032113197E+03 energy without entropy= -0.676032113197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1547783E-03 (-0.2526766E-03) number of electron 559.9999960 magnetization augmentation part 35.1545867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 2.1129 1.0048 1.0048 free energy = -0.676031958419E+03 energy without entropy= -0.676031958419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2900477E-04 (-0.3892196E-04) number of electron 559.9999960 magnetization augmentation part 35.1535799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 2.3800 1.1221 1.1221 0.8465 free energy = -0.676031987424E+03 energy without entropy= -0.676031987424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1207959E-04 (-0.7530721E-05) number of electron 559.9999960 magnetization augmentation part 35.1538246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 2.4323 1.0876 1.0876 1.1165 1.1165 free energy = -0.676031999503E+03 energy without entropy= -0.676031999503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.8395000E-07 (-0.7638068E-06) number of electron 559.9999960 magnetization augmentation part 35.1538246 magnetization free energy = -0.676031999587E+03 energy without entropy= -0.676031999587E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3035 2 -35.3035 3 -35.0228 4 -35.0228 5 -34.8382 6 -34.8382 7 -34.8382 8 -34.8382 9 -38.8965 10 -39.5436 11 -38.8354 12 -38.8354 13 -38.7682 14 -38.7682 15 -38.7682 16 -38.7682 17 -94.9375 18 -94.9375 19 -94.9375 20 -94.9375 21 -94.7536 22 -94.7536 23 -94.7536 24 -94.7536 25 -93.8666 26 -93.8666 27 -93.5231 28 -93.5231 29 -93.1661 30 -93.1661 31 -93.1661 32 -93.1661 33 -74.2990 34 -74.2990 35 -74.2990 36 -74.2990 37 -74.4098 38 -74.4098 39 -74.4098 40 -74.4098 41 -74.4550 42 -74.4550 43 -74.4550 44 -74.4550 45 -74.6044 46 -74.6044 47 -74.6044 48 -74.6044 49 -74.4896 50 -74.4896 51 -74.4896 52 -74.4896 53 -74.4243 54 -74.4243 55 -74.4243 56 -74.4243 57 -74.5054 58 -74.5054 59 -74.5054 60 -74.5054 61 -74.0842 62 -74.0842 63 -74.0842 64 -74.0842 65 -75.5307 66 -75.5307 67 -74.9025 68 -74.9025 69 -75.0511 70 -75.0511 71 -75.0511 72 -75.0511 73 -74.6313 74 -74.6313 75 -74.6313 76 -74.6313 77 -75.0489 78 -75.0489 79 -75.0489 80 -75.0489 81 -74.8891 82 -74.8891 83 -74.8891 84 -74.8891 85 -74.9581 86 -74.9581 87 -38.8171 88 -38.8171 89 -39.2649 90 -39.2649 91 -37.9502 92 -37.9502 93 -39.0027 94 -39.0027 95 -38.0965 96 -38.0966 97 -38.0965 98 -38.0966 99 -38.6815 100 -38.6815 101 -38.6815 102 -38.6815 103 -37.9894 104 -37.9894 105 -37.9894 106 -37.9894 107 -38.3675 108 -38.3675 109 -38.3675 110 -38.3675 111 -38.6840 112 -38.6840 113 -38.6840 114 -38.6840 115 -38.7591 116 -38.7591 117 -38.7591 118 -38.7591 119 -38.4585 120 -38.4585 121 -38.4585 122 -38.4585 123 -38.1117 124 -38.1117 125 -38.1117 126 -38.1117 127 -38.4347 128 -38.4347 129 -38.6171 130 -38.6171 E-fermi : -0.1392 XC(G=0): -8.6391 alpha+bet : -7.8795 Fermi energy: -0.1392193803 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0270 2.00000 2 -28.0270 2.00000 3 -27.7621 2.00000 4 -27.7621 2.00000 5 -27.5743 2.00000 6 -27.5743 2.00000 7 -27.5677 2.00000 8 -27.5676 2.00000 9 -23.3821 2.00000 10 -23.3725 2.00000 11 -23.3121 2.00000 12 -23.3092 2.00000 13 -23.1985 2.00000 14 -23.1905 2.00000 15 -23.1383 2.00000 16 -23.1319 2.00000 17 -20.2541 2.00000 18 -20.2413 2.00000 19 -19.9236 2.00000 20 -19.9049 2.00000 21 -19.7803 2.00000 22 -19.7616 2.00000 23 -19.7602 2.00000 24 -19.7524 2.00000 25 -19.7045 2.00000 26 -19.6967 2.00000 27 -19.6536 2.00000 28 -19.6528 2.00000 29 -19.5882 2.00000 30 -19.5855 2.00000 31 -19.5293 2.00000 32 -19.5238 2.00000 33 -19.5190 2.00000 34 -19.5098 2.00000 35 -19.4612 2.00000 36 -19.4268 2.00000 37 -19.2803 2.00000 38 -19.2798 2.00000 39 -19.2109 2.00000 40 -19.1962 2.00000 41 -19.1551 2.00000 42 -19.1546 2.00000 43 -19.1214 2.00000 44 -19.1116 2.00000 45 -19.1024 2.00000 46 -19.1010 2.00000 47 -19.0694 2.00000 48 -19.0377 2.00000 49 -19.0351 2.00000 50 -19.0082 2.00000 51 -19.0031 2.00000 52 -18.9866 2.00000 53 -18.9619 2.00000 54 -18.9562 2.00000 55 -18.9391 2.00000 56 -18.9341 2.00000 57 -18.9103 2.00000 58 -18.9069 2.00000 59 -18.8889 2.00000 60 -18.8614 2.00000 61 -18.8331 2.00000 62 -18.8070 2.00000 63 -13.5519 2.00000 64 -13.5504 2.00000 65 -13.0701 2.00000 66 -13.0701 2.00000 67 -12.9314 2.00000 68 -12.9292 2.00000 69 -12.7955 2.00000 70 -12.7938 2.00000 71 -11.5521 2.00000 72 -11.5518 2.00000 73 -11.5249 2.00000 74 -11.5228 2.00000 75 -11.5052 2.00000 76 -11.5051 2.00000 77 -11.3064 2.00000 78 -11.3057 2.00000 79 -11.2662 2.00000 80 -11.2620 2.00000 81 -11.2542 2.00000 82 -11.2528 2.00000 83 -11.1664 2.00000 84 -11.1587 2.00000 85 -11.1261 2.00000 86 -11.1197 2.00000 87 -11.0922 2.00000 88 -11.0901 2.00000 89 -11.0736 2.00000 90 -11.0731 2.00000 91 -11.0709 2.00000 92 -11.0695 2.00000 93 -11.0554 2.00000 94 -11.0551 2.00000 95 -9.4824 2.00000 96 -9.2968 2.00000 97 -9.2515 2.00000 98 -9.1685 2.00000 99 -9.0655 2.00000 100 -8.8799 2.00000 101 -8.8448 2.00000 102 -8.7094 2.00000 103 -8.1132 2.00000 104 -8.0778 2.00000 105 -7.8027 2.00000 106 -7.7883 2.00000 107 -7.7754 2.00000 108 -7.7299 2.00000 109 -7.6789 2.00000 110 -7.6545 2.00000 111 -7.5953 2.00000 112 -7.5457 2.00000 113 -7.5130 2.00000 114 -7.4875 2.00000 115 -7.4835 2.00000 116 -7.4709 2.00000 117 -7.4333 2.00000 118 -7.4168 2.00000 119 -7.3649 2.00000 120 -7.3504 2.00000 121 -7.2615 2.00000 122 -7.2327 2.00000 123 -7.1336 2.00000 124 -7.0094 2.00000 125 -6.9985 2.00000 126 -6.9910 2.00000 127 -6.9684 2.00000 128 -6.8991 2.00000 129 -6.8135 2.00000 130 -6.7567 2.00000 131 -6.6185 2.00000 132 -6.6017 2.00000 133 -6.5936 2.00000 134 -6.5772 2.00000 135 -6.5408 2.00000 136 -6.4876 2.00000 137 -6.4362 2.00000 138 -6.3560 2.00000 139 -6.3269 2.00000 140 -6.2555 2.00000 141 -6.2382 2.00000 142 -6.2070 2.00000 143 -6.1235 2.00000 144 -6.1140 2.00000 145 -6.0029 2.00000 146 -5.9821 2.00000 147 -5.8068 2.00000 148 -5.7667 2.00000 149 -5.4236 2.00000 150 -5.3890 2.00000 151 -5.2944 2.00000 152 -5.2830 2.00000 153 -5.2692 2.00000 154 -5.2117 2.00000 155 -4.9308 2.00000 156 -4.8467 2.00000 157 -4.8373 2.00000 158 -4.6568 2.00000 159 -4.6338 2.00000 160 -4.6181 2.00000 161 -4.5660 2.00000 162 -4.4205 2.00000 163 -4.4194 2.00000 164 -4.3716 2.00000 165 -4.2497 2.00000 166 -4.2495 2.00000 167 -4.0784 2.00000 168 -4.0501 2.00000 169 -3.7918 2.00000 170 -3.6804 2.00000 171 -3.6519 2.00000 172 -3.6297 2.00000 173 -3.5246 2.00000 174 -3.4969 2.00000 175 -3.4924 2.00000 176 -3.4746 2.00000 177 -3.4649 2.00000 178 -3.4427 2.00000 179 -3.4053 2.00000 180 -3.3999 2.00000 181 -3.3974 2.00000 182 -3.3271 2.00000 183 -3.2730 2.00000 184 -3.2667 2.00000 185 -3.2500 2.00000 186 -3.2132 2.00000 187 -3.1818 2.00000 188 -3.1173 2.00000 189 -3.1098 2.00000 190 -3.0716 2.00000 191 -3.0525 2.00000 192 -3.0036 2.00000 193 -2.9964 2.00000 194 -2.9744 2.00000 195 -2.9566 2.00000 196 -2.9127 2.00000 197 -2.8745 2.00000 198 -2.8422 2.00000 199 -2.8083 2.00000 200 -2.7708 2.00000 201 -2.7545 2.00000 202 -2.6693 2.00000 203 -2.6200 2.00000 204 -2.6102 2.00000 205 -2.5962 2.00000 206 -2.5577 2.00000 207 -2.5533 2.00000 208 -2.4924 2.00000 209 -2.4655 2.00000 210 -2.4165 2.00000 211 -2.3599 2.00000 212 -2.3180 2.00000 213 -2.2866 2.00000 214 -2.2514 2.00000 215 -2.1870 2.00000 216 -2.1590 2.00000 217 -2.1032 2.00000 218 -2.0795 2.00000 219 -2.0170 2.00000 220 -1.9564 2.00000 221 -1.9328 2.00000 222 -1.8942 2.00000 223 -1.8388 2.00000 224 -1.7983 2.00000 225 -1.7901 2.00000 226 -1.7697 2.00000 227 -1.7644 2.00000 228 -1.7089 2.00000 229 -1.6622 2.00000 230 -1.6560 2.00000 231 -1.6290 2.00000 232 -1.6027 2.00000 233 -1.5775 2.00000 234 -1.5713 2.00000 235 -1.5190 2.00000 236 -1.5099 2.00000 237 -1.3840 2.00000 238 -1.3693 2.00000 239 -1.3625 2.00000 240 -1.3593 2.00000 241 -1.3269 2.00000 242 -1.2926 2.00000 243 -1.2459 2.00000 244 -1.2405 2.00000 245 -1.1901 2.00000 246 -1.1488 2.00000 247 -1.1362 2.00000 248 -1.1259 2.00000 249 -1.0886 2.00000 250 -1.0815 2.00000 251 -1.0516 2.00000 252 -1.0262 2.00000 253 -1.0113 2.00000 254 -0.9914 2.00000 255 -0.9681 2.00000 256 -0.9651 2.00000 257 -0.9586 2.00000 258 -0.9536 2.00000 259 -0.9212 2.00000 260 -0.8980 2.00000 261 -0.8935 2.00000 262 -0.8888 2.00000 263 -0.8807 2.00000 264 -0.8446 2.00000 265 -0.8367 2.00000 266 -0.8182 2.00000 267 -0.8028 2.00000 268 -0.7960 2.00000 269 -0.7806 2.00000 270 -0.7687 2.00000 271 -0.7347 2.00000 272 -0.7285 2.00000 273 -0.6984 2.00000 274 -0.6906 2.00000 275 -0.6166 2.00000 276 -0.6021 2.00000 277 -0.5978 2.00000 278 -0.5931 2.00000 279 -0.4310 2.00000 280 -0.4132 2.00000 281 4.5949 0.00000 282 5.6673 0.00000 283 5.8652 0.00000 284 6.2798 0.00000 285 6.4642 0.00000 286 6.5277 0.00000 287 6.5545 0.00000 288 6.7062 0.00000 289 6.7106 0.00000 290 6.7838 0.00000 291 7.0284 0.00000 292 7.0679 0.00000 293 7.0819 0.00000 294 7.1613 0.00000 295 7.2633 0.00000 296 7.2936 0.00000 297 7.3743 0.00000 298 7.4328 0.00000 299 7.4596 0.00000 300 7.5482 0.00000 301 7.6960 0.00000 302 7.7232 0.00000 303 7.7258 0.00000 304 7.7443 0.00000 305 7.7781 0.00000 306 7.8259 0.00000 307 7.8519 0.00000 308 7.8863 0.00000 309 7.9149 0.00000 310 8.0070 0.00000 311 8.0093 0.00000 312 8.0166 0.00000 313 8.0268 0.00000 314 8.0808 0.00000 315 8.1659 0.00000 316 8.1665 0.00000 317 8.1983 0.00000 318 8.2024 0.00000 319 8.2150 0.00000 320 8.2574 0.00000 321 8.2611 0.00000 322 8.2667 0.00000 323 8.3395 0.00000 324 8.3714 0.00000 325 8.4328 0.00000 326 8.4340 0.00000 327 8.5293 0.00000 328 8.5341 0.00000 329 8.5454 0.00000 330 8.6367 0.00000 331 8.6757 0.00000 332 8.6768 0.00000 333 8.6978 0.00000 334 8.7056 0.00000 335 8.7669 0.00000 336 8.7706 0.00000 337 8.7887 0.00000 338 8.8139 0.00000 339 8.8338 0.00000 340 8.8386 0.00000 341 8.9112 0.00000 342 8.9199 0.00000 343 8.9404 0.00000 344 9.0504 0.00000 345 9.0505 0.00000 346 9.0590 0.00000 347 9.0698 0.00000 348 9.0767 0.00000 349 9.0852 0.00000 350 9.1750 0.00000 351 9.1963 0.00000 352 9.2092 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0270 2.00000 2 -28.0270 2.00000 3 -27.7621 2.00000 4 -27.7621 2.00000 5 -27.5743 2.00000 6 -27.5743 2.00000 7 -27.5676 2.00000 8 -27.5676 2.00000 9 -23.3813 2.00000 10 -23.3734 2.00000 11 -23.3129 2.00000 12 -23.3084 2.00000 13 -23.1990 2.00000 14 -23.1900 2.00000 15 -23.1377 2.00000 16 -23.1325 2.00000 17 -20.2541 2.00000 18 -20.2412 2.00000 19 -19.9235 2.00000 20 -19.9050 2.00000 21 -19.7813 2.00000 22 -19.7615 2.00000 23 -19.7554 2.00000 24 -19.7553 2.00000 25 -19.7071 2.00000 26 -19.6945 2.00000 27 -19.6531 2.00000 28 -19.6529 2.00000 29 -19.5887 2.00000 30 -19.5878 2.00000 31 -19.5330 2.00000 32 -19.5255 2.00000 33 -19.5110 2.00000 34 -19.5100 2.00000 35 -19.4606 2.00000 36 -19.4279 2.00000 37 -19.2810 2.00000 38 -19.2764 2.00000 39 -19.2100 2.00000 40 -19.2028 2.00000 41 -19.1609 2.00000 42 -19.1476 2.00000 43 -19.1189 2.00000 44 -19.1122 2.00000 45 -19.1043 2.00000 46 -19.0999 2.00000 47 -19.0689 2.00000 48 -19.0495 2.00000 49 -19.0220 2.00000 50 -19.0092 2.00000 51 -18.9968 2.00000 52 -18.9863 2.00000 53 -18.9690 2.00000 54 -18.9548 2.00000 55 -18.9409 2.00000 56 -18.9346 2.00000 57 -18.9084 2.00000 58 -18.9079 2.00000 59 -18.8877 2.00000 60 -18.8617 2.00000 61 -18.8337 2.00000 62 -18.8067 2.00000 63 -13.5513 2.00000 64 -13.5511 2.00000 65 -13.0704 2.00000 66 -13.0698 2.00000 67 -12.9307 2.00000 68 -12.9300 2.00000 69 -12.7949 2.00000 70 -12.7943 2.00000 71 -11.5524 2.00000 72 -11.5518 2.00000 73 -11.5243 2.00000 74 -11.5234 2.00000 75 -11.5052 2.00000 76 -11.5051 2.00000 77 -11.3060 2.00000 78 -11.3060 2.00000 79 -11.2651 2.00000 80 -11.2641 2.00000 81 -11.2537 2.00000 82 -11.2530 2.00000 83 -11.1629 2.00000 84 -11.1626 2.00000 85 -11.1227 2.00000 86 -11.1225 2.00000 87 -11.0912 2.00000 88 -11.0911 2.00000 89 -11.0737 2.00000 90 -11.0730 2.00000 91 -11.0706 2.00000 92 -11.0702 2.00000 93 -11.0554 2.00000 94 -11.0553 2.00000 95 -9.4492 2.00000 96 -9.3789 2.00000 97 -9.2179 2.00000 98 -9.1381 2.00000 99 -9.0468 2.00000 100 -8.9311 2.00000 101 -8.8171 2.00000 102 -8.7245 2.00000 103 -8.1130 2.00000 104 -8.0786 2.00000 105 -7.8031 2.00000 106 -7.7844 2.00000 107 -7.7712 2.00000 108 -7.7331 2.00000 109 -7.6744 2.00000 110 -7.6653 2.00000 111 -7.5729 2.00000 112 -7.5686 2.00000 113 -7.4936 2.00000 114 -7.4928 2.00000 115 -7.4691 2.00000 116 -7.4677 2.00000 117 -7.4176 2.00000 118 -7.4137 2.00000 119 -7.3777 2.00000 120 -7.3660 2.00000 121 -7.2331 2.00000 122 -7.1821 2.00000 123 -7.1521 2.00000 124 -7.1245 2.00000 125 -7.0121 2.00000 126 -7.0078 2.00000 127 -6.9877 2.00000 128 -6.8889 2.00000 129 -6.7378 2.00000 130 -6.7032 2.00000 131 -6.6792 2.00000 132 -6.6312 2.00000 133 -6.5693 2.00000 134 -6.5418 2.00000 135 -6.5136 2.00000 136 -6.4783 2.00000 137 -6.4630 2.00000 138 -6.4052 2.00000 139 -6.3063 2.00000 140 -6.2726 2.00000 141 -6.2183 2.00000 142 -6.2179 2.00000 143 -6.1172 2.00000 144 -6.1151 2.00000 145 -6.0052 2.00000 146 -5.9760 2.00000 147 -5.8019 2.00000 148 -5.7738 2.00000 149 -5.4121 2.00000 150 -5.3905 2.00000 151 -5.2934 2.00000 152 -5.2909 2.00000 153 -5.2771 2.00000 154 -5.2162 2.00000 155 -4.8877 2.00000 156 -4.8792 2.00000 157 -4.7847 2.00000 158 -4.7259 2.00000 159 -4.6299 2.00000 160 -4.6171 2.00000 161 -4.5204 2.00000 162 -4.4425 2.00000 163 -4.4180 2.00000 164 -4.3803 2.00000 165 -4.2637 2.00000 166 -4.2436 2.00000 167 -4.0837 2.00000 168 -4.0442 2.00000 169 -3.8064 2.00000 170 -3.6874 2.00000 171 -3.6373 2.00000 172 -3.6093 2.00000 173 -3.5324 2.00000 174 -3.5320 2.00000 175 -3.4864 2.00000 176 -3.4697 2.00000 177 -3.4538 2.00000 178 -3.4495 2.00000 179 -3.4302 2.00000 180 -3.4275 2.00000 181 -3.3739 2.00000 182 -3.3410 2.00000 183 -3.2759 2.00000 184 -3.2360 2.00000 185 -3.2076 2.00000 186 -3.2024 2.00000 187 -3.1740 2.00000 188 -3.1235 2.00000 189 -3.1136 2.00000 190 -3.0948 2.00000 191 -3.0308 2.00000 192 -3.0241 2.00000 193 -2.9875 2.00000 194 -2.9552 2.00000 195 -2.9506 2.00000 196 -2.9128 2.00000 197 -2.9016 2.00000 198 -2.8872 2.00000 199 -2.8239 2.00000 200 -2.7661 2.00000 201 -2.6911 2.00000 202 -2.6729 2.00000 203 -2.6182 2.00000 204 -2.6078 2.00000 205 -2.5902 2.00000 206 -2.5825 2.00000 207 -2.5143 2.00000 208 -2.4983 2.00000 209 -2.4634 2.00000 210 -2.4254 2.00000 211 -2.3465 2.00000 212 -2.3432 2.00000 213 -2.2644 2.00000 214 -2.2531 2.00000 215 -2.1845 2.00000 216 -2.1453 2.00000 217 -2.1161 2.00000 218 -2.1073 2.00000 219 -2.0095 2.00000 220 -1.9692 2.00000 221 -1.9387 2.00000 222 -1.9254 2.00000 223 -1.8254 2.00000 224 -1.8003 2.00000 225 -1.7640 2.00000 226 -1.7546 2.00000 227 -1.7311 2.00000 228 -1.7001 2.00000 229 -1.6892 2.00000 230 -1.6634 2.00000 231 -1.6340 2.00000 232 -1.6148 2.00000 233 -1.5925 2.00000 234 -1.5281 2.00000 235 -1.5249 2.00000 236 -1.5037 2.00000 237 -1.4037 2.00000 238 -1.3917 2.00000 239 -1.3483 2.00000 240 -1.3418 2.00000 241 -1.3191 2.00000 242 -1.3001 2.00000 243 -1.2511 2.00000 244 -1.2505 2.00000 245 -1.2153 2.00000 246 -1.1469 2.00000 247 -1.1305 2.00000 248 -1.1102 2.00000 249 -1.0787 2.00000 250 -1.0778 2.00000 251 -1.0663 2.00000 252 -1.0417 2.00000 253 -1.0112 2.00000 254 -0.9945 2.00000 255 -0.9867 2.00000 256 -0.9635 2.00000 257 -0.9446 2.00000 258 -0.9256 2.00000 259 -0.9246 2.00000 260 -0.8914 2.00000 261 -0.8893 2.00000 262 -0.8797 2.00000 263 -0.8736 2.00000 264 -0.8471 2.00000 265 -0.8286 2.00000 266 -0.8211 2.00000 267 -0.8101 2.00000 268 -0.7965 2.00000 269 -0.7869 2.00000 270 -0.7690 2.00000 271 -0.7399 2.00000 272 -0.7340 2.00000 273 -0.7185 2.00000 274 -0.6924 2.00000 275 -0.6410 2.00000 276 -0.6078 2.00000 277 -0.5982 2.00000 278 -0.5444 2.00000 279 -0.4360 2.00000 280 -0.4245 2.00000 281 4.9077 0.00000 282 5.1400 0.00000 283 5.9948 0.00000 284 6.1751 0.00000 285 6.4008 0.00000 286 6.5403 0.00000 287 6.5579 0.00000 288 6.6629 0.00000 289 6.8241 0.00000 290 6.9054 0.00000 291 7.0466 0.00000 292 7.0951 0.00000 293 7.2345 0.00000 294 7.2430 0.00000 295 7.2852 0.00000 296 7.3473 0.00000 297 7.3785 0.00000 298 7.4723 0.00000 299 7.4766 0.00000 300 7.5375 0.00000 301 7.6225 0.00000 302 7.6330 0.00000 303 7.6806 0.00000 304 7.7112 0.00000 305 7.7434 0.00000 306 7.7990 0.00000 307 7.8706 0.00000 308 7.9031 0.00000 309 7.9197 0.00000 310 7.9690 0.00000 311 7.9926 0.00000 312 8.0191 0.00000 313 8.0426 0.00000 314 8.0779 0.00000 315 8.0910 0.00000 316 8.1517 0.00000 317 8.1610 0.00000 318 8.1857 0.00000 319 8.2383 0.00000 320 8.2463 0.00000 321 8.2936 0.00000 322 8.3048 0.00000 323 8.4082 0.00000 324 8.4112 0.00000 325 8.4264 0.00000 326 8.4645 0.00000 327 8.4649 0.00000 328 8.5001 0.00000 329 8.5381 0.00000 330 8.5467 0.00000 331 8.5883 0.00000 332 8.6349 0.00000 333 8.6837 0.00000 334 8.6986 0.00000 335 8.7326 0.00000 336 8.7575 0.00000 337 8.7898 0.00000 338 8.8318 0.00000 339 8.8775 0.00000 340 8.8919 0.00000 341 8.9292 0.00000 342 8.9397 0.00000 343 8.9889 0.00000 344 9.0008 0.00000 345 9.0285 0.00000 346 9.0360 0.00000 347 9.1048 0.00000 348 9.1230 0.00000 349 9.1578 0.00000 350 9.1738 0.00000 351 9.1754 0.00000 352 9.2176 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0270 2.00000 2 -28.0270 2.00000 3 -27.7621 2.00000 4 -27.7621 2.00000 5 -27.5743 2.00000 6 -27.5743 2.00000 7 -27.5677 2.00000 8 -27.5676 2.00000 9 -23.3805 2.00000 10 -23.3742 2.00000 11 -23.3139 2.00000 12 -23.3075 2.00000 13 -23.1995 2.00000 14 -23.1895 2.00000 15 -23.1372 2.00000 16 -23.1330 2.00000 17 -20.2541 2.00000 18 -20.2412 2.00000 19 -19.9232 2.00000 20 -19.9047 2.00000 21 -19.7820 2.00000 22 -19.7611 2.00000 23 -19.7583 2.00000 24 -19.7531 2.00000 25 -19.7099 2.00000 26 -19.6907 2.00000 27 -19.6539 2.00000 28 -19.6521 2.00000 29 -19.5941 2.00000 30 -19.5851 2.00000 31 -19.5353 2.00000 32 -19.5242 2.00000 33 -19.5104 2.00000 34 -19.5078 2.00000 35 -19.4601 2.00000 36 -19.4284 2.00000 37 -19.2822 2.00000 38 -19.2739 2.00000 39 -19.2083 2.00000 40 -19.2073 2.00000 41 -19.1686 2.00000 42 -19.1400 2.00000 43 -19.1172 2.00000 44 -19.1135 2.00000 45 -19.1049 2.00000 46 -19.0997 2.00000 47 -19.0657 2.00000 48 -19.0556 2.00000 49 -19.0183 2.00000 50 -19.0057 2.00000 51 -18.9949 2.00000 52 -18.9835 2.00000 53 -18.9815 2.00000 54 -18.9526 2.00000 55 -18.9408 2.00000 56 -18.9317 2.00000 57 -18.9097 2.00000 58 -18.9077 2.00000 59 -18.8873 2.00000 60 -18.8623 2.00000 61 -18.8344 2.00000 62 -18.8063 2.00000 63 -13.5517 2.00000 64 -13.5507 2.00000 65 -13.0708 2.00000 66 -13.0694 2.00000 67 -12.9308 2.00000 68 -12.9298 2.00000 69 -12.7959 2.00000 70 -12.7931 2.00000 71 -11.5526 2.00000 72 -11.5517 2.00000 73 -11.5239 2.00000 74 -11.5237 2.00000 75 -11.5053 2.00000 76 -11.5050 2.00000 77 -11.3064 2.00000 78 -11.3057 2.00000 79 -11.2652 2.00000 80 -11.2635 2.00000 81 -11.2539 2.00000 82 -11.2537 2.00000 83 -11.1668 2.00000 84 -11.1579 2.00000 85 -11.1255 2.00000 86 -11.1211 2.00000 87 -11.0926 2.00000 88 -11.0896 2.00000 89 -11.0740 2.00000 90 -11.0723 2.00000 91 -11.0719 2.00000 92 -11.0690 2.00000 93 -11.0555 2.00000 94 -11.0553 2.00000 95 -9.4853 2.00000 96 -9.2831 2.00000 97 -9.2321 2.00000 98 -9.1383 2.00000 99 -9.0948 2.00000 100 -8.9236 2.00000 101 -8.8926 2.00000 102 -8.6446 2.00000 103 -8.1126 2.00000 104 -8.0832 2.00000 105 -7.8083 2.00000 106 -7.7779 2.00000 107 -7.7706 2.00000 108 -7.7411 2.00000 109 -7.6820 2.00000 110 -7.6513 2.00000 111 -7.6211 2.00000 112 -7.5103 2.00000 113 -7.4922 2.00000 114 -7.4906 2.00000 115 -7.4709 2.00000 116 -7.4466 2.00000 117 -7.4425 2.00000 118 -7.4224 2.00000 119 -7.3704 2.00000 120 -7.3650 2.00000 121 -7.2348 2.00000 122 -7.2291 2.00000 123 -7.1720 2.00000 124 -7.0454 2.00000 125 -7.0316 2.00000 126 -6.9998 2.00000 127 -6.9831 2.00000 128 -6.8565 2.00000 129 -6.8197 2.00000 130 -6.7667 2.00000 131 -6.6000 2.00000 132 -6.5871 2.00000 133 -6.5738 2.00000 134 -6.5313 2.00000 135 -6.5042 2.00000 136 -6.4947 2.00000 137 -6.4617 2.00000 138 -6.4424 2.00000 139 -6.3174 2.00000 140 -6.2540 2.00000 141 -6.2238 2.00000 142 -6.2041 2.00000 143 -6.1271 2.00000 144 -6.1113 2.00000 145 -6.0127 2.00000 146 -5.9660 2.00000 147 -5.7970 2.00000 148 -5.7810 2.00000 149 -5.3941 2.00000 150 -5.3916 2.00000 151 -5.3459 2.00000 152 -5.2977 2.00000 153 -5.2293 2.00000 154 -5.2164 2.00000 155 -4.9125 2.00000 156 -4.8579 2.00000 157 -4.7601 2.00000 158 -4.7077 2.00000 159 -4.6963 2.00000 160 -4.5814 2.00000 161 -4.5034 2.00000 162 -4.5004 2.00000 163 -4.3962 2.00000 164 -4.3734 2.00000 165 -4.2772 2.00000 166 -4.2429 2.00000 167 -4.0782 2.00000 168 -4.0442 2.00000 169 -3.8163 2.00000 170 -3.6586 2.00000 171 -3.6535 2.00000 172 -3.6212 2.00000 173 -3.5246 2.00000 174 -3.5204 2.00000 175 -3.5107 2.00000 176 -3.4709 2.00000 177 -3.4620 2.00000 178 -3.4369 2.00000 179 -3.4298 2.00000 180 -3.4260 2.00000 181 -3.3839 2.00000 182 -3.3364 2.00000 183 -3.2505 2.00000 184 -3.2479 2.00000 185 -3.2405 2.00000 186 -3.2124 2.00000 187 -3.1487 2.00000 188 -3.1282 2.00000 189 -3.1117 2.00000 190 -3.0746 2.00000 191 -3.0421 2.00000 192 -3.0119 2.00000 193 -2.9944 2.00000 194 -2.9575 2.00000 195 -2.9433 2.00000 196 -2.9241 2.00000 197 -2.8897 2.00000 198 -2.8849 2.00000 199 -2.7789 2.00000 200 -2.7765 2.00000 201 -2.6890 2.00000 202 -2.6411 2.00000 203 -2.6197 2.00000 204 -2.6089 2.00000 205 -2.6039 2.00000 206 -2.5870 2.00000 207 -2.5691 2.00000 208 -2.4689 2.00000 209 -2.4590 2.00000 210 -2.4323 2.00000 211 -2.3793 2.00000 212 -2.3204 2.00000 213 -2.2522 2.00000 214 -2.2433 2.00000 215 -2.2020 2.00000 216 -2.1456 2.00000 217 -2.1066 2.00000 218 -2.0945 2.00000 219 -2.0360 2.00000 220 -1.9826 2.00000 221 -1.9359 2.00000 222 -1.8670 2.00000 223 -1.8308 2.00000 224 -1.8281 2.00000 225 -1.7945 2.00000 226 -1.7452 2.00000 227 -1.7395 2.00000 228 -1.7139 2.00000 229 -1.7019 2.00000 230 -1.6563 2.00000 231 -1.6320 2.00000 232 -1.5865 2.00000 233 -1.5863 2.00000 234 -1.5325 2.00000 235 -1.5253 2.00000 236 -1.4984 2.00000 237 -1.4157 2.00000 238 -1.3745 2.00000 239 -1.3352 2.00000 240 -1.3315 2.00000 241 -1.3241 2.00000 242 -1.3093 2.00000 243 -1.2977 2.00000 244 -1.2408 2.00000 245 -1.2342 2.00000 246 -1.1496 2.00000 247 -1.1214 2.00000 248 -1.1002 2.00000 249 -1.0940 2.00000 250 -1.0859 2.00000 251 -1.0290 2.00000 252 -1.0185 2.00000 253 -1.0125 2.00000 254 -0.9864 2.00000 255 -0.9709 2.00000 256 -0.9615 2.00000 257 -0.9584 2.00000 258 -0.9256 2.00000 259 -0.9058 2.00000 260 -0.9029 2.00000 261 -0.8958 2.00000 262 -0.8889 2.00000 263 -0.8872 2.00000 264 -0.8606 2.00000 265 -0.8395 2.00000 266 -0.8391 2.00000 267 -0.8083 2.00000 268 -0.7961 2.00000 269 -0.7692 2.00000 270 -0.7495 2.00000 271 -0.7470 2.00000 272 -0.7347 2.00000 273 -0.7238 2.00000 274 -0.6942 2.00000 275 -0.6443 2.00000 276 -0.6169 2.00000 277 -0.5984 2.00000 278 -0.5408 2.00000 279 -0.4287 2.00000 280 -0.4220 2.00000 281 5.0780 0.00000 282 5.3317 0.00000 283 5.3965 0.00000 284 6.1031 0.00000 285 6.3666 0.00000 286 6.5401 0.00000 287 6.7235 0.00000 288 6.8286 0.00000 289 6.8471 0.00000 290 6.8787 0.00000 291 7.0947 0.00000 292 7.1316 0.00000 293 7.2908 0.00000 294 7.3093 0.00000 295 7.3153 0.00000 296 7.3379 0.00000 297 7.3879 0.00000 298 7.4525 0.00000 299 7.4874 0.00000 300 7.4974 0.00000 301 7.5346 0.00000 302 7.6604 0.00000 303 7.6884 0.00000 304 7.7509 0.00000 305 7.7915 0.00000 306 7.8173 0.00000 307 7.8440 0.00000 308 7.8684 0.00000 309 7.9310 0.00000 310 7.9494 0.00000 311 7.9898 0.00000 312 7.9944 0.00000 313 8.0125 0.00000 314 8.0444 0.00000 315 8.1166 0.00000 316 8.1493 0.00000 317 8.1947 0.00000 318 8.1948 0.00000 319 8.2333 0.00000 320 8.2421 0.00000 321 8.2840 0.00000 322 8.3319 0.00000 323 8.3724 0.00000 324 8.3844 0.00000 325 8.4290 0.00000 326 8.4358 0.00000 327 8.4751 0.00000 328 8.5561 0.00000 329 8.5641 0.00000 330 8.5941 0.00000 331 8.6026 0.00000 332 8.6107 0.00000 333 8.6502 0.00000 334 8.6778 0.00000 335 8.6955 0.00000 336 8.7048 0.00000 337 8.7941 0.00000 338 8.8024 0.00000 339 8.8358 0.00000 340 8.8484 0.00000 341 8.8704 0.00000 342 8.9009 0.00000 343 8.9466 0.00000 344 8.9814 0.00000 345 9.0006 0.00000 346 9.0160 0.00000 347 9.0188 0.00000 348 9.1564 0.00000 349 9.1938 0.00000 350 9.1979 0.00000 351 9.2010 0.00000 352 9.2333 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0270 2.00000 2 -28.0270 2.00000 3 -27.7621 2.00000 4 -27.7621 2.00000 5 -27.5743 2.00000 6 -27.5743 2.00000 7 -27.5677 2.00000 8 -27.5676 2.00000 9 -23.3816 2.00000 10 -23.3720 2.00000 11 -23.3118 2.00000 12 -23.3090 2.00000 13 -23.1989 2.00000 14 -23.1910 2.00000 15 -23.1385 2.00000 16 -23.1321 2.00000 17 -20.2489 2.00000 18 -20.2465 2.00000 19 -19.9201 2.00000 20 -19.9086 2.00000 21 -19.7981 2.00000 22 -19.7669 2.00000 23 -19.7604 2.00000 24 -19.7342 2.00000 25 -19.7085 2.00000 26 -19.6833 2.00000 27 -19.6521 2.00000 28 -19.6468 2.00000 29 -19.5930 2.00000 30 -19.5852 2.00000 31 -19.5267 2.00000 32 -19.5245 2.00000 33 -19.5230 2.00000 34 -19.5085 2.00000 35 -19.4794 2.00000 36 -19.4082 2.00000 37 -19.2873 2.00000 38 -19.2685 2.00000 39 -19.2100 2.00000 40 -19.1945 2.00000 41 -19.1555 2.00000 42 -19.1552 2.00000 43 -19.1098 2.00000 44 -19.1080 2.00000 45 -19.1032 2.00000 46 -19.1031 2.00000 47 -19.0834 2.00000 48 -19.0441 2.00000 49 -19.0279 2.00000 50 -19.0179 2.00000 51 -18.9990 2.00000 52 -18.9866 2.00000 53 -18.9633 2.00000 54 -18.9546 2.00000 55 -18.9419 2.00000 56 -18.9359 2.00000 57 -18.9086 2.00000 58 -18.9083 2.00000 59 -18.8906 2.00000 60 -18.8595 2.00000 61 -18.8327 2.00000 62 -18.8068 2.00000 63 -13.5545 2.00000 64 -13.5537 2.00000 65 -13.0647 2.00000 66 -13.0638 2.00000 67 -12.9320 2.00000 68 -12.9293 2.00000 69 -12.7961 2.00000 70 -12.7926 2.00000 71 -11.5531 2.00000 72 -11.5522 2.00000 73 -11.5247 2.00000 74 -11.5234 2.00000 75 -11.5086 2.00000 76 -11.5080 2.00000 77 -11.3058 2.00000 78 -11.3051 2.00000 79 -11.2669 2.00000 80 -11.2623 2.00000 81 -11.2543 2.00000 82 -11.2526 2.00000 83 -11.1679 2.00000 84 -11.1596 2.00000 85 -11.1259 2.00000 86 -11.1194 2.00000 87 -11.0924 2.00000 88 -11.0897 2.00000 89 -11.0732 2.00000 90 -11.0726 2.00000 91 -11.0725 2.00000 92 -11.0691 2.00000 93 -11.0554 2.00000 94 -11.0539 2.00000 95 -9.3936 2.00000 96 -9.2638 2.00000 97 -9.1941 2.00000 98 -9.1677 2.00000 99 -8.9979 2.00000 100 -8.9813 2.00000 101 -8.9710 2.00000 102 -8.7957 2.00000 103 -8.1056 2.00000 104 -8.0880 2.00000 105 -7.8028 2.00000 106 -7.7954 2.00000 107 -7.7950 2.00000 108 -7.7529 2.00000 109 -7.6614 2.00000 110 -7.6566 2.00000 111 -7.5634 2.00000 112 -7.5619 2.00000 113 -7.5062 2.00000 114 -7.4903 2.00000 115 -7.4688 2.00000 116 -7.4588 2.00000 117 -7.4362 2.00000 118 -7.4250 2.00000 119 -7.4075 2.00000 120 -7.3143 2.00000 121 -7.2560 2.00000 122 -7.2299 2.00000 123 -7.1507 2.00000 124 -7.1220 2.00000 125 -7.0095 2.00000 126 -6.9008 2.00000 127 -6.8997 2.00000 128 -6.8990 2.00000 129 -6.7764 2.00000 130 -6.6974 2.00000 131 -6.6615 2.00000 132 -6.5999 2.00000 133 -6.5605 2.00000 134 -6.5385 2.00000 135 -6.5268 2.00000 136 -6.4890 2.00000 137 -6.3735 2.00000 138 -6.3579 2.00000 139 -6.3310 2.00000 140 -6.3122 2.00000 141 -6.2947 2.00000 142 -6.1895 2.00000 143 -6.1849 2.00000 144 -6.1361 2.00000 145 -5.9878 2.00000 146 -5.9814 2.00000 147 -5.8010 2.00000 148 -5.7565 2.00000 149 -5.4405 2.00000 150 -5.3913 2.00000 151 -5.2965 2.00000 152 -5.2570 2.00000 153 -5.2208 2.00000 154 -5.2066 2.00000 155 -4.9541 2.00000 156 -4.8616 2.00000 157 -4.8157 2.00000 158 -4.6727 2.00000 159 -4.6288 2.00000 160 -4.5888 2.00000 161 -4.5780 2.00000 162 -4.4340 2.00000 163 -4.4221 2.00000 164 -4.3711 2.00000 165 -4.1928 2.00000 166 -4.1794 2.00000 167 -4.1581 2.00000 168 -4.1399 2.00000 169 -3.7836 2.00000 170 -3.7637 2.00000 171 -3.6963 2.00000 172 -3.5914 2.00000 173 -3.5475 2.00000 174 -3.5378 2.00000 175 -3.4887 2.00000 176 -3.4542 2.00000 177 -3.4333 2.00000 178 -3.4238 2.00000 179 -3.4143 2.00000 180 -3.3712 2.00000 181 -3.2752 2.00000 182 -3.2718 2.00000 183 -3.2237 2.00000 184 -3.2202 2.00000 185 -3.2013 2.00000 186 -3.1710 2.00000 187 -3.1439 2.00000 188 -3.1152 2.00000 189 -3.1075 2.00000 190 -3.0929 2.00000 191 -3.0836 2.00000 192 -3.0367 2.00000 193 -2.9987 2.00000 194 -2.9806 2.00000 195 -2.9474 2.00000 196 -2.9072 2.00000 197 -2.8638 2.00000 198 -2.8633 2.00000 199 -2.8586 2.00000 200 -2.7997 2.00000 201 -2.7228 2.00000 202 -2.6667 2.00000 203 -2.6658 2.00000 204 -2.6606 2.00000 205 -2.6357 2.00000 206 -2.6071 2.00000 207 -2.5863 2.00000 208 -2.5257 2.00000 209 -2.4586 2.00000 210 -2.4535 2.00000 211 -2.3281 2.00000 212 -2.2880 2.00000 213 -2.2814 2.00000 214 -2.2461 2.00000 215 -2.2374 2.00000 216 -2.1758 2.00000 217 -2.0782 2.00000 218 -2.0698 2.00000 219 -2.0411 2.00000 220 -1.9607 2.00000 221 -1.8900 2.00000 222 -1.8432 2.00000 223 -1.8024 2.00000 224 -1.7948 2.00000 225 -1.7612 2.00000 226 -1.7539 2.00000 227 -1.6849 2.00000 228 -1.6773 2.00000 229 -1.6726 2.00000 230 -1.6478 2.00000 231 -1.6444 2.00000 232 -1.6372 2.00000 233 -1.6158 2.00000 234 -1.5963 2.00000 235 -1.5606 2.00000 236 -1.5351 2.00000 237 -1.3668 2.00000 238 -1.3644 2.00000 239 -1.3479 2.00000 240 -1.3389 2.00000 241 -1.3381 2.00000 242 -1.3062 2.00000 243 -1.2494 2.00000 244 -1.2230 2.00000 245 -1.1833 2.00000 246 -1.1444 2.00000 247 -1.1242 2.00000 248 -1.1237 2.00000 249 -1.0811 2.00000 250 -1.0688 2.00000 251 -1.0561 2.00000 252 -1.0438 2.00000 253 -1.0390 2.00000 254 -1.0065 2.00000 255 -1.0047 2.00000 256 -0.9628 2.00000 257 -0.9383 2.00000 258 -0.9355 2.00000 259 -0.9239 2.00000 260 -0.9143 2.00000 261 -0.9114 2.00000 262 -0.9051 2.00000 263 -0.8835 2.00000 264 -0.8719 2.00000 265 -0.8359 2.00000 266 -0.8239 2.00000 267 -0.8081 2.00000 268 -0.8001 2.00000 269 -0.7946 2.00000 270 -0.7833 2.00000 271 -0.7773 2.00000 272 -0.7293 2.00000 273 -0.7117 2.00000 274 -0.6670 2.00000 275 -0.6166 2.00000 276 -0.6099 2.00000 277 -0.5947 2.00000 278 -0.5855 2.00000 279 -0.4343 2.00000 280 -0.4051 2.00000 281 5.1436 0.00000 282 5.3684 0.00000 283 6.0504 0.00000 284 6.1323 0.00000 285 6.1641 0.00000 286 6.3535 0.00000 287 6.7582 0.00000 288 6.7608 0.00000 289 6.8090 0.00000 290 6.8956 0.00000 291 6.9205 0.00000 292 7.0449 0.00000 293 7.0673 0.00000 294 7.1281 0.00000 295 7.1927 0.00000 296 7.2696 0.00000 297 7.3612 0.00000 298 7.3862 0.00000 299 7.4443 0.00000 300 7.5945 0.00000 301 7.6280 0.00000 302 7.6392 0.00000 303 7.6673 0.00000 304 7.7289 0.00000 305 7.7426 0.00000 306 7.7518 0.00000 307 7.8076 0.00000 308 7.8110 0.00000 309 7.9251 0.00000 310 7.9712 0.00000 311 7.9740 0.00000 312 8.0196 0.00000 313 8.0458 0.00000 314 8.0732 0.00000 315 8.0814 0.00000 316 8.1500 0.00000 317 8.1814 0.00000 318 8.2273 0.00000 319 8.2280 0.00000 320 8.2290 0.00000 321 8.2938 0.00000 322 8.3383 0.00000 323 8.4230 0.00000 324 8.4628 0.00000 325 8.4693 0.00000 326 8.5087 0.00000 327 8.5519 0.00000 328 8.5884 0.00000 329 8.6061 0.00000 330 8.6351 0.00000 331 8.6884 0.00000 332 8.7258 0.00000 333 8.7344 0.00000 334 8.8075 0.00000 335 8.8276 0.00000 336 8.8334 0.00000 337 8.8360 0.00000 338 8.8524 0.00000 339 8.8607 0.00000 340 8.9220 0.00000 341 8.9412 0.00000 342 8.9422 0.00000 343 8.9519 0.00000 344 8.9815 0.00000 345 8.9942 0.00000 346 9.0889 0.00000 347 9.1006 0.00000 348 9.1092 0.00000 349 9.1102 0.00000 350 9.1156 0.00000 351 9.1729 0.00000 352 9.2620 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0270 2.00000 2 -28.0270 2.00000 3 -27.7621 2.00000 4 -27.7621 2.00000 5 -27.5743 2.00000 6 -27.5743 2.00000 7 -27.5677 2.00000 8 -27.5677 2.00000 9 -23.3808 2.00000 10 -23.3729 2.00000 11 -23.3127 2.00000 12 -23.3081 2.00000 13 -23.1995 2.00000 14 -23.1905 2.00000 15 -23.1380 2.00000 16 -23.1327 2.00000 17 -20.2490 2.00000 18 -20.2467 2.00000 19 -19.9199 2.00000 20 -19.9087 2.00000 21 -19.8016 2.00000 22 -19.7639 2.00000 23 -19.7525 2.00000 24 -19.7390 2.00000 25 -19.7158 2.00000 26 -19.6776 2.00000 27 -19.6521 2.00000 28 -19.6491 2.00000 29 -19.5906 2.00000 30 -19.5884 2.00000 31 -19.5332 2.00000 32 -19.5248 2.00000 33 -19.5157 2.00000 34 -19.5084 2.00000 35 -19.4784 2.00000 36 -19.4099 2.00000 37 -19.2878 2.00000 38 -19.2646 2.00000 39 -19.2089 2.00000 40 -19.2022 2.00000 41 -19.1610 2.00000 42 -19.1478 2.00000 43 -19.1103 2.00000 44 -19.1067 2.00000 45 -19.1041 2.00000 46 -19.1023 2.00000 47 -19.0816 2.00000 48 -19.0488 2.00000 49 -19.0289 2.00000 50 -19.0173 2.00000 51 -18.9909 2.00000 52 -18.9864 2.00000 53 -18.9717 2.00000 54 -18.9522 2.00000 55 -18.9417 2.00000 56 -18.9350 2.00000 57 -18.9097 2.00000 58 -18.9088 2.00000 59 -18.8880 2.00000 60 -18.8615 2.00000 61 -18.8332 2.00000 62 -18.8064 2.00000 63 -13.5541 2.00000 64 -13.5541 2.00000 65 -13.0645 2.00000 66 -13.0640 2.00000 67 -12.9309 2.00000 68 -12.9304 2.00000 69 -12.7944 2.00000 70 -12.7942 2.00000 71 -11.5530 2.00000 72 -11.5524 2.00000 73 -11.5245 2.00000 74 -11.5236 2.00000 75 -11.5084 2.00000 76 -11.5081 2.00000 77 -11.3055 2.00000 78 -11.3054 2.00000 79 -11.2656 2.00000 80 -11.2644 2.00000 81 -11.2537 2.00000 82 -11.2529 2.00000 83 -11.1641 2.00000 84 -11.1638 2.00000 85 -11.1225 2.00000 86 -11.1224 2.00000 87 -11.0911 2.00000 88 -11.0910 2.00000 89 -11.0736 2.00000 90 -11.0731 2.00000 91 -11.0706 2.00000 92 -11.0704 2.00000 93 -11.0547 2.00000 94 -11.0546 2.00000 95 -9.3967 2.00000 96 -9.2515 2.00000 97 -9.1918 2.00000 98 -9.1691 2.00000 99 -8.9939 2.00000 100 -8.9884 2.00000 101 -8.9828 2.00000 102 -8.7907 2.00000 103 -8.1055 2.00000 104 -8.0881 2.00000 105 -7.8127 2.00000 106 -7.7945 2.00000 107 -7.7917 2.00000 108 -7.7367 2.00000 109 -7.6672 2.00000 110 -7.6519 2.00000 111 -7.5963 2.00000 112 -7.5645 2.00000 113 -7.5105 2.00000 114 -7.4778 2.00000 115 -7.4660 2.00000 116 -7.4471 2.00000 117 -7.4432 2.00000 118 -7.4317 2.00000 119 -7.3685 2.00000 120 -7.3141 2.00000 121 -7.2619 2.00000 122 -7.2284 2.00000 123 -7.1639 2.00000 124 -7.1304 2.00000 125 -7.0168 2.00000 126 -6.9082 2.00000 127 -6.9006 2.00000 128 -6.8925 2.00000 129 -6.7394 2.00000 130 -6.7119 2.00000 131 -6.6769 2.00000 132 -6.6310 2.00000 133 -6.5356 2.00000 134 -6.5269 2.00000 135 -6.5261 2.00000 136 -6.5040 2.00000 137 -6.3822 2.00000 138 -6.3430 2.00000 139 -6.3244 2.00000 140 -6.3006 2.00000 141 -6.2963 2.00000 142 -6.1874 2.00000 143 -6.1706 2.00000 144 -6.1664 2.00000 145 -5.9924 2.00000 146 -5.9726 2.00000 147 -5.7904 2.00000 148 -5.7695 2.00000 149 -5.4140 2.00000 150 -5.3922 2.00000 151 -5.2918 2.00000 152 -5.2699 2.00000 153 -5.2329 2.00000 154 -5.2198 2.00000 155 -4.9144 2.00000 156 -4.9135 2.00000 157 -4.7685 2.00000 158 -4.7106 2.00000 159 -4.6412 2.00000 160 -4.5872 2.00000 161 -4.5226 2.00000 162 -4.4417 2.00000 163 -4.4174 2.00000 164 -4.4069 2.00000 165 -4.2054 2.00000 166 -4.1778 2.00000 167 -4.1517 2.00000 168 -4.1456 2.00000 169 -3.7828 2.00000 170 -3.7611 2.00000 171 -3.6938 2.00000 172 -3.5939 2.00000 173 -3.5623 2.00000 174 -3.5190 2.00000 175 -3.4856 2.00000 176 -3.4524 2.00000 177 -3.4435 2.00000 178 -3.4330 2.00000 179 -3.3904 2.00000 180 -3.3861 2.00000 181 -3.3145 2.00000 182 -3.2319 2.00000 183 -3.2245 2.00000 184 -3.2008 2.00000 185 -3.1843 2.00000 186 -3.1837 2.00000 187 -3.1401 2.00000 188 -3.1399 2.00000 189 -3.1138 2.00000 190 -3.0728 2.00000 191 -3.0569 2.00000 192 -3.0530 2.00000 193 -3.0247 2.00000 194 -2.9365 2.00000 195 -2.9270 2.00000 196 -2.9207 2.00000 197 -2.8826 2.00000 198 -2.8352 2.00000 199 -2.8245 2.00000 200 -2.8179 2.00000 201 -2.7301 2.00000 202 -2.7269 2.00000 203 -2.6625 2.00000 204 -2.6592 2.00000 205 -2.6220 2.00000 206 -2.6180 2.00000 207 -2.5833 2.00000 208 -2.5690 2.00000 209 -2.4370 2.00000 210 -2.4071 2.00000 211 -2.3207 2.00000 212 -2.3185 2.00000 213 -2.2793 2.00000 214 -2.2337 2.00000 215 -2.2253 2.00000 216 -2.1912 2.00000 217 -2.1006 2.00000 218 -2.0632 2.00000 219 -2.0441 2.00000 220 -1.9656 2.00000 221 -1.8834 2.00000 222 -1.8482 2.00000 223 -1.7999 2.00000 224 -1.7942 2.00000 225 -1.7767 2.00000 226 -1.7686 2.00000 227 -1.7079 2.00000 228 -1.6736 2.00000 229 -1.6629 2.00000 230 -1.6575 2.00000 231 -1.6402 2.00000 232 -1.6188 2.00000 233 -1.6160 2.00000 234 -1.5861 2.00000 235 -1.5325 2.00000 236 -1.5261 2.00000 237 -1.3915 2.00000 238 -1.3738 2.00000 239 -1.3551 2.00000 240 -1.3256 2.00000 241 -1.3247 2.00000 242 -1.3089 2.00000 243 -1.2512 2.00000 244 -1.2408 2.00000 245 -1.2099 2.00000 246 -1.1504 2.00000 247 -1.1205 2.00000 248 -1.1053 2.00000 249 -1.0800 2.00000 250 -1.0723 2.00000 251 -1.0669 2.00000 252 -1.0529 2.00000 253 -1.0059 2.00000 254 -0.9937 2.00000 255 -0.9900 2.00000 256 -0.9640 2.00000 257 -0.9434 2.00000 258 -0.9402 2.00000 259 -0.9224 2.00000 260 -0.9111 2.00000 261 -0.8981 2.00000 262 -0.8845 2.00000 263 -0.8735 2.00000 264 -0.8582 2.00000 265 -0.8538 2.00000 266 -0.8338 2.00000 267 -0.8068 2.00000 268 -0.8014 2.00000 269 -0.7911 2.00000 270 -0.7842 2.00000 271 -0.7719 2.00000 272 -0.7700 2.00000 273 -0.7081 2.00000 274 -0.6864 2.00000 275 -0.6382 2.00000 276 -0.6103 2.00000 277 -0.6001 2.00000 278 -0.5388 2.00000 279 -0.4309 2.00000 280 -0.4229 2.00000 281 5.2848 0.00000 282 5.6120 0.00000 283 5.7022 0.00000 284 5.7722 0.00000 285 6.2936 0.00000 286 6.4606 0.00000 287 6.6086 0.00000 288 6.6186 0.00000 289 6.8482 0.00000 290 6.8788 0.00000 291 7.0555 0.00000 292 7.1393 0.00000 293 7.1534 0.00000 294 7.1889 0.00000 295 7.2324 0.00000 296 7.3345 0.00000 297 7.3429 0.00000 298 7.4267 0.00000 299 7.4949 0.00000 300 7.5476 0.00000 301 7.5508 0.00000 302 7.6288 0.00000 303 7.6316 0.00000 304 7.7508 0.00000 305 7.7640 0.00000 306 7.8231 0.00000 307 7.8732 0.00000 308 7.9029 0.00000 309 7.9100 0.00000 310 7.9457 0.00000 311 7.9678 0.00000 312 8.0034 0.00000 313 8.0233 0.00000 314 8.0736 0.00000 315 8.1033 0.00000 316 8.1276 0.00000 317 8.1387 0.00000 318 8.1841 0.00000 319 8.1991 0.00000 320 8.2479 0.00000 321 8.3353 0.00000 322 8.3687 0.00000 323 8.4265 0.00000 324 8.4380 0.00000 325 8.4600 0.00000 326 8.4660 0.00000 327 8.5299 0.00000 328 8.5353 0.00000 329 8.5812 0.00000 330 8.5926 0.00000 331 8.6238 0.00000 332 8.6629 0.00000 333 8.6872 0.00000 334 8.7575 0.00000 335 8.7748 0.00000 336 8.7967 0.00000 337 8.8061 0.00000 338 8.8310 0.00000 339 8.8991 0.00000 340 8.9082 0.00000 341 8.9136 0.00000 342 8.9571 0.00000 343 9.0352 0.00000 344 9.0414 0.00000 345 9.0737 0.00000 346 9.0793 0.00000 347 9.0922 0.00000 348 9.1098 0.00000 349 9.1572 0.00000 350 9.2371 0.00000 351 9.2460 0.00000 352 9.2664 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0270 2.00000 2 -28.0270 2.00000 3 -27.7621 2.00000 4 -27.7621 2.00000 5 -27.5743 2.00000 6 -27.5743 2.00000 7 -27.5677 2.00000 8 -27.5676 2.00000 9 -23.3799 2.00000 10 -23.3737 2.00000 11 -23.3137 2.00000 12 -23.3072 2.00000 13 -23.2000 2.00000 14 -23.1899 2.00000 15 -23.1375 2.00000 16 -23.1333 2.00000 17 -20.2491 2.00000 18 -20.2467 2.00000 19 -19.9196 2.00000 20 -19.9086 2.00000 21 -19.8038 2.00000 22 -19.7607 2.00000 23 -19.7451 2.00000 24 -19.7417 2.00000 25 -19.7257 2.00000 26 -19.6707 2.00000 27 -19.6528 2.00000 28 -19.6519 2.00000 29 -19.5899 2.00000 30 -19.5894 2.00000 31 -19.5377 2.00000 32 -19.5216 2.00000 33 -19.5131 2.00000 34 -19.5076 2.00000 35 -19.4788 2.00000 36 -19.4114 2.00000 37 -19.2890 2.00000 38 -19.2601 2.00000 39 -19.2076 2.00000 40 -19.2074 2.00000 41 -19.1694 2.00000 42 -19.1405 2.00000 43 -19.1094 2.00000 44 -19.1054 2.00000 45 -19.1051 2.00000 46 -19.1017 2.00000 47 -19.0784 2.00000 48 -19.0571 2.00000 49 -19.0217 2.00000 50 -19.0130 2.00000 51 -18.9968 2.00000 52 -18.9864 2.00000 53 -18.9687 2.00000 54 -18.9526 2.00000 55 -18.9439 2.00000 56 -18.9379 2.00000 57 -18.9095 2.00000 58 -18.9082 2.00000 59 -18.8848 2.00000 60 -18.8631 2.00000 61 -18.8338 2.00000 62 -18.8061 2.00000 63 -13.5544 2.00000 64 -13.5538 2.00000 65 -13.0643 2.00000 66 -13.0642 2.00000 67 -12.9314 2.00000 68 -12.9298 2.00000 69 -12.7961 2.00000 70 -12.7923 2.00000 71 -11.5530 2.00000 72 -11.5526 2.00000 73 -11.5255 2.00000 74 -11.5225 2.00000 75 -11.5084 2.00000 76 -11.5082 2.00000 77 -11.3058 2.00000 78 -11.3051 2.00000 79 -11.2658 2.00000 80 -11.2637 2.00000 81 -11.2537 2.00000 82 -11.2536 2.00000 83 -11.1685 2.00000 84 -11.1586 2.00000 85 -11.1254 2.00000 86 -11.1208 2.00000 87 -11.0929 2.00000 88 -11.0891 2.00000 89 -11.0733 2.00000 90 -11.0729 2.00000 91 -11.0726 2.00000 92 -11.0688 2.00000 93 -11.0554 2.00000 94 -11.0538 2.00000 95 -9.3991 2.00000 96 -9.2431 2.00000 97 -9.1843 2.00000 98 -9.1623 2.00000 99 -9.0387 2.00000 100 -8.9920 2.00000 101 -8.9580 2.00000 102 -8.7864 2.00000 103 -8.1066 2.00000 104 -8.0894 2.00000 105 -7.8120 2.00000 106 -7.8009 2.00000 107 -7.7863 2.00000 108 -7.7233 2.00000 109 -7.6728 2.00000 110 -7.6426 2.00000 111 -7.6020 2.00000 112 -7.5901 2.00000 113 -7.4913 2.00000 114 -7.4864 2.00000 115 -7.4681 2.00000 116 -7.4515 2.00000 117 -7.4418 2.00000 118 -7.4273 2.00000 119 -7.3536 2.00000 120 -7.3150 2.00000 121 -7.2542 2.00000 122 -7.2059 2.00000 123 -7.2013 2.00000 124 -7.1468 2.00000 125 -7.0160 2.00000 126 -6.8942 2.00000 127 -6.8801 2.00000 128 -6.8786 2.00000 129 -6.7466 2.00000 130 -6.7311 2.00000 131 -6.7104 2.00000 132 -6.5809 2.00000 133 -6.5794 2.00000 134 -6.5655 2.00000 135 -6.4984 2.00000 136 -6.4855 2.00000 137 -6.3820 2.00000 138 -6.3297 2.00000 139 -6.3152 2.00000 140 -6.3004 2.00000 141 -6.2909 2.00000 142 -6.2100 2.00000 143 -6.1884 2.00000 144 -6.1404 2.00000 145 -6.0084 2.00000 146 -5.9536 2.00000 147 -5.7832 2.00000 148 -5.7817 2.00000 149 -5.3893 2.00000 150 -5.3803 2.00000 151 -5.3135 2.00000 152 -5.2938 2.00000 153 -5.2337 2.00000 154 -5.1999 2.00000 155 -4.9446 2.00000 156 -4.8971 2.00000 157 -4.7750 2.00000 158 -4.7101 2.00000 159 -4.6497 2.00000 160 -4.5600 2.00000 161 -4.4990 2.00000 162 -4.4607 2.00000 163 -4.4390 2.00000 164 -4.4096 2.00000 165 -4.1918 2.00000 166 -4.1720 2.00000 167 -4.1679 2.00000 168 -4.1537 2.00000 169 -3.7773 2.00000 170 -3.7614 2.00000 171 -3.6994 2.00000 172 -3.6126 2.00000 173 -3.5438 2.00000 174 -3.5079 2.00000 175 -3.4707 2.00000 176 -3.4582 2.00000 177 -3.4391 2.00000 178 -3.4281 2.00000 179 -3.4038 2.00000 180 -3.3853 2.00000 181 -3.2719 2.00000 182 -3.2699 2.00000 183 -3.2576 2.00000 184 -3.1976 2.00000 185 -3.1883 2.00000 186 -3.1418 2.00000 187 -3.1281 2.00000 188 -3.1129 2.00000 189 -3.0888 2.00000 190 -3.0833 2.00000 191 -3.0754 2.00000 192 -3.0579 2.00000 193 -3.0400 2.00000 194 -2.9720 2.00000 195 -2.9604 2.00000 196 -2.9106 2.00000 197 -2.8652 2.00000 198 -2.8434 2.00000 199 -2.8125 2.00000 200 -2.8078 2.00000 201 -2.7241 2.00000 202 -2.6878 2.00000 203 -2.6845 2.00000 204 -2.6611 2.00000 205 -2.6286 2.00000 206 -2.6019 2.00000 207 -2.5638 2.00000 208 -2.5554 2.00000 209 -2.4900 2.00000 210 -2.4153 2.00000 211 -2.3410 2.00000 212 -2.2910 2.00000 213 -2.2807 2.00000 214 -2.2309 2.00000 215 -2.2067 2.00000 216 -2.1964 2.00000 217 -2.1045 2.00000 218 -2.0735 2.00000 219 -2.0409 2.00000 220 -1.9706 2.00000 221 -1.8908 2.00000 222 -1.8547 2.00000 223 -1.8211 2.00000 224 -1.7945 2.00000 225 -1.7837 2.00000 226 -1.7594 2.00000 227 -1.6904 2.00000 228 -1.6854 2.00000 229 -1.6756 2.00000 230 -1.6518 2.00000 231 -1.6437 2.00000 232 -1.6164 2.00000 233 -1.5891 2.00000 234 -1.5884 2.00000 235 -1.5353 2.00000 236 -1.5046 2.00000 237 -1.4048 2.00000 238 -1.3773 2.00000 239 -1.3397 2.00000 240 -1.3313 2.00000 241 -1.3147 2.00000 242 -1.3085 2.00000 243 -1.2984 2.00000 244 -1.2756 2.00000 245 -1.1868 2.00000 246 -1.1486 2.00000 247 -1.1208 2.00000 248 -1.1137 2.00000 249 -1.0856 2.00000 250 -1.0587 2.00000 251 -1.0490 2.00000 252 -1.0340 2.00000 253 -0.9973 2.00000 254 -0.9719 2.00000 255 -0.9665 2.00000 256 -0.9572 2.00000 257 -0.9496 2.00000 258 -0.9305 2.00000 259 -0.9230 2.00000 260 -0.9104 2.00000 261 -0.9064 2.00000 262 -0.9059 2.00000 263 -0.9039 2.00000 264 -0.8643 2.00000 265 -0.8436 2.00000 266 -0.8322 2.00000 267 -0.8268 2.00000 268 -0.8020 2.00000 269 -0.7791 2.00000 270 -0.7790 2.00000 271 -0.7742 2.00000 272 -0.7584 2.00000 273 -0.7223 2.00000 274 -0.6877 2.00000 275 -0.6459 2.00000 276 -0.6229 2.00000 277 -0.5956 2.00000 278 -0.5313 2.00000 279 -0.4283 2.00000 280 -0.4183 2.00000 281 5.3717 0.00000 282 5.6135 0.00000 283 5.8077 0.00000 284 5.8931 0.00000 285 5.9555 0.00000 286 6.2263 0.00000 287 6.5188 0.00000 288 6.7043 0.00000 289 6.8059 0.00000 290 6.8807 0.00000 291 7.1474 0.00000 292 7.1568 0.00000 293 7.2320 0.00000 294 7.2599 0.00000 295 7.3061 0.00000 296 7.3152 0.00000 297 7.3772 0.00000 298 7.4479 0.00000 299 7.4746 0.00000 300 7.5340 0.00000 301 7.5838 0.00000 302 7.7065 0.00000 303 7.7471 0.00000 304 7.7559 0.00000 305 7.7890 0.00000 306 7.7933 0.00000 307 7.8050 0.00000 308 7.8362 0.00000 309 7.8933 0.00000 310 7.9670 0.00000 311 8.0452 0.00000 312 8.0538 0.00000 313 8.0588 0.00000 314 8.1085 0.00000 315 8.1131 0.00000 316 8.1379 0.00000 317 8.1382 0.00000 318 8.2166 0.00000 319 8.2209 0.00000 320 8.2497 0.00000 321 8.2513 0.00000 322 8.2860 0.00000 323 8.2965 0.00000 324 8.3394 0.00000 325 8.4431 0.00000 326 8.4548 0.00000 327 8.4852 0.00000 328 8.5983 0.00000 329 8.6172 0.00000 330 8.6240 0.00000 331 8.6395 0.00000 332 8.6588 0.00000 333 8.6703 0.00000 334 8.7005 0.00000 335 8.7166 0.00000 336 8.7757 0.00000 337 8.7878 0.00000 338 8.8050 0.00000 339 8.8422 0.00000 340 8.8424 0.00000 341 8.9312 0.00000 342 8.9442 0.00000 343 8.9988 0.00000 344 9.0528 0.00000 345 9.0714 0.00000 346 9.1096 0.00000 347 9.1660 0.00000 348 9.1927 0.00000 349 9.2200 0.00000 350 9.2464 0.00000 351 9.2905 0.00000 352 9.3498 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.142 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.142 -2.155 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.735 0.000 -0.000 -16.489 0.000 -0.000 -0.001 -0.001 0.000 -16.739 0.001 0.000 -16.493 0.001 -0.002 -0.003 -0.000 0.001 -16.739 -0.000 0.001 -16.493 0.000 0.000 -16.489 0.000 -0.000 -16.239 0.000 -0.000 -0.001 -0.001 0.000 -16.493 0.001 0.000 -16.243 0.001 -0.002 -0.003 -0.000 0.001 -16.493 -0.000 0.001 -16.243 -0.000 -0.000 -0.003 -0.000 0.000 -0.003 -0.000 0.000 0.000 0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.002 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.013 -0.042 0.000 0.013 0.043 0.000 0.000 0.001 -0.001 0.001 -0.006 0.220 0.000 0.066 0.080 0.000 -0.058 -0.055 0.000 0.000 0.000 -0.001 -0.002 0.000 0.000 3.463 0.000 0.000 -1.422 0.000 0.000 0.043 0.003 0.000 0.000 0.000 -0.013 0.066 0.000 3.215 -0.016 0.000 -1.222 0.023 0.000 0.000 0.035 -0.010 -0.006 -0.042 0.080 0.000 -0.016 3.223 0.000 0.023 -1.224 0.000 0.000 -0.030 -0.015 0.006 0.000 0.000 -1.422 0.000 0.000 1.392 0.000 0.000 -0.033 -0.003 0.000 0.000 0.000 0.013 -0.058 0.000 -1.222 0.023 0.000 1.239 -0.030 0.000 0.000 -0.028 0.013 0.005 0.043 -0.055 0.000 0.023 -1.224 0.000 -0.030 1.234 0.000 0.000 0.024 0.014 -0.002 0.000 0.000 0.043 0.000 0.000 -0.033 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000 -0.003 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.035 -0.030 0.000 -0.028 0.024 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.001 0.000 -0.010 -0.015 0.000 0.013 0.014 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.006 0.006 0.000 0.005 -0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2982517 Edisp (eV): -12.49788 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1154.86806 1154.86806 1154.86806 Ewald -5283.18233 -8070.54767 -7626.67199 -0.00000 0.00000 394.05730 Hartree 5863.12550 3985.52855 4232.35106 0.00003 0.00000 350.13563 E(xc) -2509.25782 -2514.29223 -2512.29747 0.00016 0.00002 0.79117 Local -8843.03892 -4370.79458 -4953.27928 0.00161 0.00002 -760.41191 n-local -687.10875 -695.97858 -693.46524 -0.01294 -0.00015 -2.41314 augment 156.50435 168.25023 160.35010 -0.00059 -0.00010 2.13019 Kinetic 10162.38279 10357.22563 10251.98191 0.06436 0.00398 15.29155 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.35710 -14.07554 -13.80804 -0.00000 0.00000 0.46229 ------------------------------------------------------------------------------------- Total 0.93578 0.18388 0.02911 0.00000 0.00000 0.04308 in kB 1.00275 0.19704 0.03119 0.00000 0.00000 0.04616 external pressure = 0.41 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1495.18 direct lattice vectors reciprocal lattice vectors 19.623390174 0.000000000 -0.158311277 0.050997927 -0.062075042 0.004751522 9.811695087 8.054766970 -0.079155638 0.000000000 0.124150085 0.000000000 -0.882007963 0.000000000 9.466562760 0.000852849 0.000000000 0.105714423 length of vectors 19.624028750 12.694679871 9.507562702 0.080477801 0.124150085 0.105717863 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.138E+03 -.522E-06 0.632E+02 0.137E+03 -.312E-11 -.636E+02 0.104E+01 0.000E+00 0.368E+00 -.406E-02 -.468E-06 -.398E-02 0.138E+03 0.522E-06 -.632E+02 -.137E+03 0.498E-11 0.636E+02 -.104E+01 0.000E+00 -.368E+00 0.406E-02 0.468E-06 0.398E-02 -.143E+03 0.104E-05 0.827E+02 0.142E+03 0.769E-11 -.825E+02 0.711E+00 -.339E-20 -.230E+00 0.176E-02 0.494E-06 -.136E-02 0.143E+03 -.104E-05 -.827E+02 -.142E+03 -.122E-11 0.825E+02 -.711E+00 0.339E-20 0.230E+00 -.176E-02 -.494E-06 0.136E-02 -.251E+02 -.747E+02 -.707E+02 0.245E+02 0.741E+02 0.711E+02 0.461E+00 0.612E+00 -.255E+00 -.113E-02 -.727E-03 0.260E-02 0.251E+02 -.747E+02 0.707E+02 -.245E+02 0.741E+02 -.711E+02 -.461E+00 0.612E+00 0.255E+00 0.114E-02 -.726E-03 -.260E-02 0.251E+02 0.747E+02 0.707E+02 -.245E+02 -.741E+02 -.711E+02 -.461E+00 -.612E+00 0.255E+00 0.113E-02 0.727E-03 -.260E-02 -.251E+02 0.747E+02 -.707E+02 0.245E+02 -.741E+02 0.711E+02 0.461E+00 -.612E+00 -.255E+00 -.114E-02 0.726E-03 0.260E-02 -.529E-12 -.270E-13 -.235E-11 0.307E-12 0.130E-12 -.211E-12 0.801E-24 0.000E+00 -.207E-24 -.970E-13 -.309E-12 -.413E-12 0.710E-13 -.376E-14 -.153E-13 0.409E-12 0.203E-12 0.119E-11 0.000E+00 0.000E+00 -.207E-24 0.623E-12 0.413E-13 0.617E-12 -.149E-13 -.334E-13 0.155E-14 -.160E-11 0.506E-12 -.300E-11 0.372E-23 0.000E+00 0.165E-23 -.486E-12 -.194E-12 -.910E-12 -.573E-12 -.440E-12 0.198E-11 -.121E-11 -.114E-11 -.369E-11 -.496E-23 0.000E+00 0.000E+00 0.319E-12 0.249E-12 -.382E-12 0.326E+01 0.157E+01 0.236E+01 -.325E+01 -.124E+01 -.259E+01 -.346E-01 -.265E+00 0.229E+00 0.942E-04 0.911E-03 -.549E-03 -.326E+01 0.157E+01 -.236E+01 0.325E+01 -.124E+01 0.259E+01 0.346E-01 -.265E+00 -.229E+00 -.940E-04 0.911E-03 0.549E-03 -.326E+01 -.157E+01 -.236E+01 0.325E+01 0.124E+01 0.259E+01 0.346E-01 0.265E+00 -.229E+00 -.942E-04 -.911E-03 0.549E-03 0.326E+01 -.157E+01 0.236E+01 -.325E+01 0.124E+01 -.259E+01 -.346E-01 0.265E+00 0.229E+00 0.940E-04 -.911E-03 -.549E-03 -.501E+02 0.257E+01 -.665E+01 0.492E+02 -.463E+01 0.650E+01 0.105E+01 0.211E+01 0.159E+00 -.134E-02 0.107E-02 -.105E-02 0.501E+02 0.257E+01 0.665E+01 -.492E+02 -.463E+01 -.650E+01 -.105E+01 0.211E+01 -.159E+00 0.134E-02 0.107E-02 0.105E-02 0.501E+02 -.257E+01 0.665E+01 -.492E+02 0.463E+01 -.650E+01 -.105E+01 -.211E+01 -.159E+00 0.134E-02 -.107E-02 0.105E-02 -.501E+02 -.257E+01 -.665E+01 0.492E+02 0.463E+01 0.650E+01 0.105E+01 -.211E+01 0.159E+00 -.134E-02 -.107E-02 -.105E-02 0.497E+02 -.510E+01 0.132E+01 -.522E+02 0.674E+01 -.713E+00 0.249E+01 -.165E+01 -.572E+00 -.109E-02 0.189E-02 0.985E-03 -.497E+02 -.510E+01 -.132E+01 0.522E+02 0.674E+01 0.713E+00 -.249E+01 -.165E+01 0.572E+00 0.109E-02 0.189E-02 -.985E-03 -.497E+02 0.510E+01 -.132E+01 0.522E+02 -.674E+01 0.713E+00 -.249E+01 0.165E+01 0.572E+00 0.109E-02 -.189E-02 -.985E-03 0.497E+02 0.510E+01 0.132E+01 -.522E+02 -.674E+01 -.713E+00 0.249E+01 0.165E+01 -.572E+00 -.109E-02 -.189E-02 0.985E-03 -.538E+01 0.590E-06 -.523E+02 0.507E+01 0.284E-11 0.526E+02 0.296E+00 -.542E-19 -.277E+00 0.163E-02 0.529E-06 -.253E-02 0.538E+01 -.590E-06 0.523E+02 -.507E+01 0.249E-11 -.526E+02 -.296E+00 0.542E-19 0.277E+00 -.163E-02 -.529E-06 0.253E-02 0.987E+01 0.194E-05 0.487E+02 -.990E+01 -.102E-10 -.491E+02 -.352E-02 0.000E+00 0.433E+00 0.265E-02 0.221E-06 0.257E-02 -.987E+01 -.194E-05 -.487E+02 0.990E+01 0.122E-10 0.491E+02 0.352E-02 0.000E+00 -.433E+00 -.265E-02 -.221E-06 -.257E-02 0.220E+02 -.808E+02 0.316E+02 -.222E+02 0.810E+02 -.321E+02 0.217E+00 -.162E+00 0.440E+00 -.104E-02 0.538E-03 -.564E-03 -.220E+02 -.808E+02 -.316E+02 0.222E+02 0.810E+02 0.321E+02 -.217E+00 -.162E+00 -.440E+00 0.104E-02 0.538E-03 0.564E-03 -.220E+02 0.808E+02 -.316E+02 0.222E+02 -.810E+02 0.321E+02 -.217E+00 0.162E+00 -.440E+00 0.104E-02 -.538E-03 0.564E-03 0.220E+02 0.808E+02 0.316E+02 -.222E+02 -.810E+02 -.321E+02 0.217E+00 0.162E+00 0.440E+00 -.104E-02 -.538E-03 -.564E-03 0.250E+02 -.213E+03 0.111E+03 -.362E+02 0.247E+03 -.132E+03 0.112E+02 -.347E+02 0.214E+02 -.146E-02 0.313E-02 0.227E-02 -.250E+02 -.213E+03 -.111E+03 0.362E+02 0.247E+03 0.132E+03 -.112E+02 -.347E+02 -.214E+02 0.146E-02 0.312E-02 -.227E-02 -.250E+02 0.213E+03 -.111E+03 0.362E+02 -.247E+03 0.132E+03 -.112E+02 0.347E+02 -.214E+02 0.146E-02 -.313E-02 -.227E-02 0.250E+02 0.213E+03 0.111E+03 -.362E+02 -.247E+03 -.132E+03 0.112E+02 0.347E+02 0.214E+02 -.146E-02 -.312E-02 0.227E-02 0.126E+02 0.219E+03 0.110E+03 -.210E+02 -.256E+03 -.133E+03 0.843E+01 0.364E+02 0.234E+02 -.593E-03 0.119E-02 -.261E-03 -.126E+02 0.219E+03 -.110E+03 0.210E+02 -.256E+03 0.133E+03 -.843E+01 0.364E+02 -.234E+02 0.594E-03 0.119E-02 0.261E-03 -.126E+02 -.219E+03 -.110E+03 0.210E+02 0.256E+03 0.133E+03 -.843E+01 -.364E+02 -.234E+02 0.593E-03 -.119E-02 0.261E-03 0.126E+02 -.219E+03 0.110E+03 -.210E+02 0.256E+03 -.133E+03 0.843E+01 -.364E+02 0.234E+02 -.594E-03 -.119E-02 -.261E-03 0.335E+02 0.223E+02 -.231E+03 -.463E+02 -.251E+02 0.271E+03 0.129E+02 0.286E+01 -.407E+02 -.939E-03 0.106E-02 0.708E-03 -.335E+02 0.223E+02 0.231E+03 0.463E+02 -.251E+02 -.271E+03 -.129E+02 0.286E+01 0.407E+02 0.939E-03 0.106E-02 -.707E-03 -.335E+02 -.223E+02 0.231E+03 0.463E+02 0.251E+02 -.271E+03 -.129E+02 -.286E+01 0.407E+02 0.939E-03 -.106E-02 -.708E-03 0.335E+02 -.223E+02 -.231E+03 -.463E+02 0.251E+02 0.271E+03 0.129E+02 -.286E+01 -.407E+02 -.939E-03 -.106E-02 0.707E-03 -.104E+02 -.201E+03 0.969E+02 0.217E+01 0.235E+03 -.113E+03 0.825E+01 -.343E+02 0.165E+02 -.135E-03 0.375E-03 -.369E-02 0.104E+02 -.201E+03 -.969E+02 -.217E+01 0.235E+03 0.113E+03 -.825E+01 -.343E+02 -.165E+02 0.135E-03 0.375E-03 0.369E-02 0.104E+02 0.201E+03 -.969E+02 -.217E+01 -.235E+03 0.113E+03 -.825E+01 0.343E+02 -.165E+02 0.135E-03 -.375E-03 0.369E-02 -.104E+02 0.201E+03 0.969E+02 0.217E+01 -.235E+03 -.113E+03 0.825E+01 0.343E+02 0.165E+02 -.135E-03 -.375E-03 -.369E-02 0.134E+02 0.191E+03 0.986E+02 -.222E+02 -.224E+03 -.114E+03 0.889E+01 0.330E+02 0.152E+02 0.160E-02 0.960E-03 -.679E-03 -.134E+02 0.191E+03 -.986E+02 0.222E+02 -.224E+03 0.114E+03 -.889E+01 0.330E+02 -.152E+02 -.160E-02 0.960E-03 0.679E-03 -.134E+02 -.191E+03 -.986E+02 0.222E+02 0.224E+03 0.114E+03 -.889E+01 -.330E+02 -.152E+02 -.160E-02 -.960E-03 0.679E-03 0.134E+02 -.191E+03 0.986E+02 -.222E+02 0.224E+03 -.114E+03 0.889E+01 -.330E+02 0.152E+02 0.160E-02 -.960E-03 -.679E-03 0.256E+02 -.284E+02 -.205E+03 -.372E+02 0.328E+02 0.243E+03 0.116E+02 -.452E+01 -.380E+02 -.774E-03 0.200E-02 -.156E-02 -.256E+02 -.284E+02 0.205E+03 0.372E+02 0.328E+02 -.243E+03 -.116E+02 -.452E+01 0.380E+02 0.775E-03 0.200E-02 0.156E-02 -.256E+02 0.284E+02 0.205E+03 0.372E+02 -.328E+02 -.243E+03 -.116E+02 0.452E+01 0.380E+02 0.774E-03 -.200E-02 0.156E-02 0.256E+02 0.284E+02 -.205E+03 -.372E+02 -.328E+02 0.243E+03 0.116E+02 0.452E+01 -.380E+02 -.775E-03 -.200E-02 -.156E-02 -.244E+03 -.512E+02 -.744E+01 0.284E+03 0.583E+02 0.113E+02 -.401E+02 -.711E+01 -.389E+01 -.113E-02 0.634E-03 -.119E-02 0.244E+03 -.512E+02 0.744E+01 -.284E+03 0.583E+02 -.113E+02 0.401E+02 -.711E+01 0.389E+01 0.113E-02 0.634E-03 0.119E-02 0.244E+03 0.512E+02 0.744E+01 -.284E+03 -.583E+02 -.113E+02 0.401E+02 0.711E+01 0.389E+01 0.113E-02 -.634E-03 0.119E-02 -.244E+03 0.512E+02 -.744E+01 0.284E+03 -.583E+02 0.113E+02 -.401E+02 0.711E+01 -.389E+01 -.113E-02 -.634E-03 -.119E-02 -.275E+03 0.134E+02 0.120E+02 0.322E+03 -.147E+02 -.124E+02 -.472E+02 0.136E+01 0.387E+00 0.270E-03 0.889E-03 -.112E-02 0.275E+03 0.134E+02 -.120E+02 -.322E+03 -.147E+02 0.124E+02 0.472E+02 0.136E+01 -.387E+00 -.270E-03 0.888E-03 0.112E-02 0.275E+03 -.134E+02 -.120E+02 -.322E+03 0.147E+02 0.124E+02 0.472E+02 -.136E+01 -.387E+00 -.270E-03 -.889E-03 0.112E-02 -.275E+03 -.134E+02 0.120E+02 0.322E+03 0.147E+02 -.124E+02 -.472E+02 -.136E+01 0.387E+00 0.270E-03 -.888E-03 -.112E-02 0.125E+02 0.232E-05 -.105E+03 -.384E+02 -.842E-11 0.786E+02 0.258E+02 0.000E+00 0.265E+02 0.325E-02 0.534E-07 -.992E-02 -.125E+02 -.232E-05 0.105E+03 0.384E+02 0.950E-11 -.786E+02 -.258E+02 0.000E+00 -.265E+02 -.325E-02 -.534E-07 0.992E-02 0.730E+01 0.125E-04 -.109E+03 -.139E+02 -.706E-12 0.757E+02 0.660E+01 0.000E+00 0.332E+02 0.598E-02 -.285E-06 -.311E-02 -.730E+01 -.125E-04 0.109E+03 0.139E+02 0.291E-11 -.757E+02 -.660E+01 0.000E+00 -.332E+02 -.598E-02 0.285E-06 0.311E-02 0.205E+02 0.582E+02 -.705E+01 -.243E+02 -.242E+02 0.385E-01 0.386E+01 -.341E+02 0.709E+01 0.230E-03 -.207E-03 -.363E-04 -.205E+02 0.582E+02 0.705E+01 0.243E+02 -.242E+02 -.385E-01 -.386E+01 -.341E+02 -.709E+01 -.230E-03 -.207E-03 0.364E-04 -.205E+02 -.582E+02 0.705E+01 0.243E+02 0.242E+02 -.385E-01 -.386E+01 0.341E+02 -.709E+01 -.230E-03 0.207E-03 0.363E-04 0.205E+02 -.582E+02 -.705E+01 -.243E+02 0.242E+02 0.385E-01 0.386E+01 0.341E+02 0.709E+01 0.230E-03 0.207E-03 -.364E-04 0.121E+02 -.102E+03 0.160E+03 -.431E+02 0.903E+02 -.184E+03 0.309E+02 0.113E+02 0.236E+02 0.443E-02 0.245E-03 0.106E-02 -.121E+02 -.102E+03 -.160E+03 0.431E+02 0.903E+02 0.184E+03 -.309E+02 0.113E+02 -.236E+02 -.443E-02 0.245E-03 -.106E-02 -.121E+02 0.102E+03 -.160E+03 0.431E+02 -.903E+02 0.184E+03 -.309E+02 -.113E+02 -.236E+02 -.443E-02 -.245E-03 -.106E-02 0.121E+02 0.102E+03 0.160E+03 -.431E+02 -.903E+02 -.184E+03 0.309E+02 -.113E+02 0.236E+02 0.443E-02 -.245E-03 0.106E-02 -.135E+02 0.656E+02 0.114E+03 -.616E+01 -.359E+02 -.129E+03 0.196E+02 -.297E+02 0.141E+02 0.212E-02 0.417E-02 0.145E-03 0.135E+02 0.656E+02 -.114E+03 0.616E+01 -.359E+02 0.129E+03 -.196E+02 -.297E+02 -.141E+02 -.212E-02 0.417E-02 -.145E-03 0.135E+02 -.656E+02 -.114E+03 0.616E+01 0.359E+02 0.129E+03 -.196E+02 0.297E+02 -.141E+02 -.212E-02 -.417E-02 -.145E-03 -.135E+02 -.656E+02 0.114E+03 -.616E+01 0.359E+02 -.129E+03 0.196E+02 0.297E+02 0.141E+02 0.212E-02 -.417E-02 0.145E-03 -.210E+02 0.296E+02 -.345E+02 0.401E+02 -.677E+01 0.481E+02 -.190E+02 -.229E+02 -.136E+02 0.264E-03 0.338E-02 -.233E-02 0.210E+02 0.296E+02 0.345E+02 -.401E+02 -.677E+01 -.481E+02 0.190E+02 -.229E+02 0.136E+02 -.264E-03 0.338E-02 0.233E-02 0.210E+02 -.296E+02 0.345E+02 -.401E+02 0.677E+01 -.481E+02 0.190E+02 0.229E+02 0.136E+02 -.264E-03 -.338E-02 0.233E-02 -.210E+02 -.296E+02 -.345E+02 0.401E+02 0.677E+01 0.481E+02 -.190E+02 0.229E+02 -.136E+02 0.264E-03 -.338E-02 -.233E-02 0.353E+02 0.185E-04 -.582E+02 -.629E+02 -.111E-11 0.355E+02 0.276E+02 0.000E+00 0.227E+02 -.900E-04 -.472E-06 0.225E-02 -.353E+02 -.185E-04 0.582E+02 0.629E+02 0.123E-10 -.355E+02 -.276E+02 0.000E+00 -.227E+02 0.900E-04 0.472E-06 -.225E-02 -.723E+02 0.106E-05 -.954E+01 0.800E+02 -.108E-11 0.845E+01 -.764E+01 0.000E+00 0.112E+01 0.434E-03 0.355E-07 -.762E-03 0.723E+02 -.106E-05 0.954E+01 -.800E+02 0.132E-11 -.845E+01 0.764E+01 0.000E+00 -.112E+01 -.434E-03 -.355E-07 0.762E-03 0.340E+01 -.332E-06 -.959E+02 -.409E+01 -.202E-11 0.104E+03 0.629E+00 0.169E-20 -.815E+01 0.805E-04 0.121E-07 0.139E-03 -.340E+01 0.332E-06 0.959E+02 0.409E+01 0.218E-11 -.104E+03 -.629E+00 -.169E-20 0.815E+01 -.805E-04 -.121E-07 -.139E-03 -.538E+02 0.553E-05 -.342E+02 0.607E+02 -.290E-12 0.367E+02 -.680E+01 0.000E+00 -.244E+01 -.188E-03 -.839E-07 -.186E-03 0.538E+02 -.553E-05 0.342E+02 -.607E+02 0.962E-12 -.367E+02 0.680E+01 0.000E+00 0.244E+01 0.188E-03 0.839E-07 0.186E-03 0.445E+02 0.119E-05 -.931E+02 -.492E+02 -.263E-13 0.100E+03 0.460E+01 0.169E-20 -.704E+01 -.271E-03 -.192E-07 0.314E-03 -.445E+02 -.119E-05 0.931E+02 0.492E+02 0.467E-12 -.100E+03 -.460E+01 -.169E-20 0.704E+01 0.271E-03 0.192E-07 -.314E-03 -.361E+02 0.316E+02 -.458E+02 0.404E+02 -.339E+02 0.506E+02 -.437E+01 0.225E+01 -.485E+01 0.277E-03 -.260E-03 0.552E-03 0.361E+02 0.316E+02 0.458E+02 -.404E+02 -.339E+02 -.506E+02 0.437E+01 0.225E+01 0.485E+01 -.277E-03 -.260E-03 -.552E-03 0.361E+02 -.316E+02 0.458E+02 -.404E+02 0.339E+02 -.506E+02 0.437E+01 -.225E+01 0.485E+01 -.277E-03 0.260E-03 -.552E-03 -.361E+02 -.316E+02 -.458E+02 0.404E+02 0.339E+02 0.506E+02 -.437E+01 -.225E+01 -.485E+01 0.277E-03 0.260E-03 0.552E-03 0.429E+02 0.662E+02 0.216E+02 -.473E+02 -.723E+02 -.239E+02 0.449E+01 0.605E+01 0.234E+01 0.211E-03 0.460E-04 0.350E-03 -.429E+02 0.662E+02 -.216E+02 0.473E+02 -.723E+02 0.239E+02 -.449E+01 0.605E+01 -.234E+01 -.211E-03 0.460E-04 -.350E-03 -.429E+02 -.662E+02 -.216E+02 0.473E+02 0.723E+02 0.239E+02 -.449E+01 -.605E+01 -.234E+01 -.211E-03 -.460E-04 -.350E-03 0.429E+02 -.662E+02 0.216E+02 -.473E+02 0.723E+02 -.239E+02 0.449E+01 -.605E+01 0.234E+01 0.211E-03 -.460E-04 0.350E-03 -.672E+02 -.205E+02 0.373E+02 0.746E+02 0.206E+02 -.398E+02 -.734E+01 -.827E-02 0.242E+01 -.910E-04 0.588E-04 0.139E-03 0.672E+02 -.205E+02 -.373E+02 -.746E+02 0.206E+02 0.398E+02 0.734E+01 -.827E-02 -.242E+01 0.911E-04 0.589E-04 -.139E-03 0.672E+02 0.205E+02 -.373E+02 -.746E+02 -.206E+02 0.398E+02 0.734E+01 0.827E-02 -.242E+01 0.910E-04 -.588E-04 -.139E-03 -.672E+02 0.205E+02 0.373E+02 0.746E+02 -.206E+02 -.398E+02 -.734E+01 0.827E-02 0.242E+01 -.911E-04 -.589E-04 0.139E-03 -.587E+01 -.489E+02 -.254E+02 0.577E+01 0.530E+02 0.322E+02 0.178E+00 -.417E+01 -.687E+01 0.466E-03 -.344E-03 -.279E-03 0.587E+01 -.489E+02 0.254E+02 -.577E+01 0.530E+02 -.322E+02 -.178E+00 -.417E+01 0.687E+01 -.466E-03 -.344E-03 0.279E-03 0.587E+01 0.489E+02 0.254E+02 -.577E+01 -.530E+02 -.322E+02 -.178E+00 0.417E+01 0.687E+01 -.466E-03 0.344E-03 0.279E-03 -.587E+01 0.489E+02 -.254E+02 0.577E+01 -.530E+02 0.322E+02 0.178E+00 0.417E+01 -.687E+01 0.466E-03 0.344E-03 -.279E-03 -.633E+02 0.399E+02 0.436E+02 0.699E+02 -.429E+02 -.472E+02 -.665E+01 0.300E+01 0.359E+01 0.338E-03 0.315E-03 0.298E-03 0.633E+02 0.399E+02 -.436E+02 -.699E+02 -.429E+02 0.472E+02 0.665E+01 0.300E+01 -.359E+01 -.338E-03 0.315E-03 -.298E-03 0.633E+02 -.399E+02 -.436E+02 -.699E+02 0.429E+02 0.472E+02 0.665E+01 -.300E+01 -.359E+01 -.338E-03 -.315E-03 -.298E-03 -.633E+02 -.399E+02 0.436E+02 0.699E+02 0.429E+02 -.472E+02 -.665E+01 -.300E+01 0.359E+01 0.338E-03 -.315E-03 0.298E-03 0.117E+02 0.544E+02 -.264E+02 -.141E+02 -.597E+02 0.322E+02 0.241E+01 0.521E+01 -.587E+01 0.291E-03 0.326E-03 0.541E-03 -.117E+02 0.544E+02 0.264E+02 0.141E+02 -.597E+02 -.322E+02 -.241E+01 0.521E+01 0.587E+01 -.291E-03 0.326E-03 -.541E-03 -.117E+02 -.544E+02 0.264E+02 0.141E+02 0.597E+02 -.322E+02 -.241E+01 -.521E+01 0.587E+01 -.291E-03 -.326E-03 -.541E-03 0.117E+02 -.544E+02 -.264E+02 -.141E+02 0.597E+02 0.322E+02 0.241E+01 -.521E+01 -.587E+01 0.291E-03 -.326E-03 0.541E-03 -.693E+01 0.793E+02 -.308E+01 0.797E+01 -.869E+02 0.242E+01 -.109E+01 0.765E+01 0.642E+00 0.217E-03 0.551E-04 -.276E-03 0.693E+01 0.793E+02 0.308E+01 -.797E+01 -.869E+02 -.242E+01 0.109E+01 0.765E+01 -.642E+00 -.217E-03 0.550E-04 0.275E-03 0.693E+01 -.793E+02 0.308E+01 -.797E+01 0.869E+02 -.242E+01 0.109E+01 -.765E+01 -.642E+00 -.217E-03 -.551E-04 0.276E-03 -.693E+01 -.793E+02 -.308E+01 0.797E+01 0.869E+02 0.242E+01 -.109E+01 -.765E+01 0.642E+00 0.217E-03 -.550E-04 -.275E-03 0.423E+02 -.946E+01 0.193E+02 -.489E+02 0.110E+02 -.232E+02 0.656E+01 -.158E+01 0.384E+01 -.557E-04 0.490E-03 -.387E-03 -.423E+02 -.946E+01 -.193E+02 0.489E+02 0.110E+02 0.232E+02 -.656E+01 -.158E+01 -.384E+01 0.558E-04 0.490E-03 0.387E-03 -.423E+02 0.946E+01 -.193E+02 0.489E+02 -.110E+02 0.232E+02 -.656E+01 0.158E+01 -.384E+01 0.557E-04 -.490E-03 0.387E-03 0.423E+02 0.946E+01 0.193E+02 -.489E+02 -.110E+02 -.232E+02 0.656E+01 0.158E+01 0.384E+01 -.558E-04 -.490E-03 -.387E-03 -.578E+02 0.423E-05 0.143E+02 0.648E+02 0.245E-12 -.167E+02 -.701E+01 -.169E-20 0.242E+01 -.107E-03 -.654E-07 0.368E-03 0.578E+02 -.423E-05 -.143E+02 -.648E+02 0.196E-11 0.167E+02 0.701E+01 0.169E-20 -.242E+01 0.107E-03 0.654E-07 -.368E-03 0.138E+02 0.509E-06 -.805E+02 -.143E+02 -.459E-12 0.887E+02 0.443E+00 0.000E+00 -.812E+01 0.328E-04 -.524E-07 0.391E-03 -.138E+02 -.509E-06 0.805E+02 0.143E+02 0.187E-11 -.887E+02 -.443E+00 0.000E+00 0.812E+01 -.328E-04 0.524E-07 -.391E-03 ----------------------------------------------------------------------------------------------- 0.238E-10 -.948E-11 0.400E-09 -.483E-12 -.374E-12 0.284E-13 -.285E-13 0.888E-14 0.284E-13 0.158E-11 -.112E-10 -.223E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24687 0.00000 3.89445 0.043205 -0.000000 -0.018493 5.49451 0.00000 5.41381 -0.043205 -0.000000 0.018493 2.91497 0.00000 8.71689 0.026381 -0.000000 -0.039873 15.82641 0.00000 0.59136 -0.026381 -0.000000 0.039873 22.70738 4.98942 7.79654 -0.027404 -0.006958 0.006915 15.65739 4.98942 1.35340 0.027404 -0.006958 -0.006915 5.84570 3.06535 1.43256 0.027404 0.006958 -0.006915 12.89569 3.06535 7.87569 -0.027404 0.006958 0.006915 9.37069 0.00000 4.65413 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.46484 4.02738 4.69370 0.000000 -0.000000 0.000000 14.27654 4.02738 4.61455 0.000000 -0.000000 0.000000 19.40685 4.00411 2.19825 -0.014050 0.044241 -0.002028 18.95793 4.00411 6.95169 0.014050 0.044241 0.002028 9.14623 4.05065 7.03085 0.014050 -0.044241 0.002028 9.59515 4.05065 2.27740 -0.014050 -0.044241 -0.002028 21.06474 5.31722 4.71984 0.109003 0.048176 0.012596 17.30003 5.31722 4.43010 -0.109003 0.048176 -0.012596 7.48833 2.73755 4.50925 -0.109003 -0.048176 -0.012596 11.25305 2.73755 4.79900 0.109003 -0.048176 0.012596 16.80905 2.72175 9.17482 0.054365 -0.017210 0.039241 21.55573 2.72175 -0.02488 -0.054365 -0.017210 -0.039241 11.74403 5.33301 0.05428 -0.054365 0.017210 -0.039241 6.99735 5.33301 9.25397 0.054365 0.017210 0.039241 3.90307 0.00000 2.50094 -0.020493 -0.000000 -0.003076 14.83831 0.00000 6.80732 0.020493 -0.000000 0.003076 2.12653 0.00000 5.59895 -0.013996 -0.000000 -0.027046 16.61485 0.00000 3.70930 0.013996 -0.000000 0.027046 23.08779 6.27333 1.12353 -0.027834 -0.011422 0.016919 15.27699 6.27333 8.02641 0.027834 -0.011422 -0.016919 5.46529 1.78144 8.10556 0.027834 0.011422 -0.016919 13.27609 1.78144 1.20269 -0.027834 0.011422 0.016919 20.18675 3.79570 8.54966 -0.047310 0.030184 -0.084490 18.17802 3.79570 0.60028 0.047310 0.030184 0.084490 8.36633 4.25907 0.67944 0.047310 -0.030184 0.084490 10.37506 4.25907 8.62881 -0.047310 -0.030184 -0.084490 20.66799 4.22727 3.81363 0.011451 0.047348 0.109171 17.69678 4.22727 5.33631 -0.011451 0.047348 -0.109171 7.88509 3.82750 5.41547 -0.011451 -0.047348 -0.109171 10.85629 3.82750 3.89278 0.011451 -0.047348 0.109171 20.50646 5.09699 6.07311 -0.018478 0.041931 -0.091531 17.85831 5.09699 3.07683 0.018478 0.041931 0.091531 8.04662 2.95777 3.15599 0.018478 -0.041931 0.091531 10.69476 2.95777 6.15226 -0.018478 -0.041931 -0.091531 20.61150 6.63999 4.17017 -0.013635 -0.066455 0.027140 17.75327 6.63999 4.97977 0.013635 -0.066455 -0.027140 7.94158 1.41477 5.05893 0.013635 0.066455 -0.027140 10.79981 1.41477 4.24932 -0.013635 0.066455 0.027140 20.15602 1.38927 8.96816 -0.045954 0.065270 -0.016787 18.20876 1.38927 0.18178 0.045954 0.065270 0.016787 8.39706 6.66550 0.26093 0.045954 -0.065270 0.016787 10.34432 6.66550 9.04732 -0.045954 -0.065270 -0.016787 21.04752 2.98527 1.35760 -0.053127 -0.084761 0.041413 17.31725 2.98527 7.79234 0.053127 -0.084761 -0.041413 7.50555 5.06950 7.87150 0.053127 0.084761 -0.041413 11.23583 5.06950 1.43675 -0.053127 0.084761 0.041413 22.55354 5.40688 4.81932 -0.000449 -0.035168 -0.025771 15.81124 5.40688 4.33062 0.000449 -0.035168 0.025771 5.99954 2.64789 4.40978 0.000449 0.035168 0.025771 12.74184 2.64789 4.89848 -0.000449 0.035168 -0.025771 3.40082 2.67487 0.11872 0.048117 -0.007126 0.041356 15.34056 2.67487 9.18953 -0.048117 -0.007126 -0.041356 25.15225 5.37989 9.11038 -0.048117 0.007126 -0.041356 13.21252 5.37989 0.03956 0.048117 0.007126 0.041356 0.81448 0.00000 2.15499 -0.066814 -0.000000 0.027085 17.92690 0.00000 7.15326 0.066814 -0.000000 -0.027085 9.83974 0.00000 6.64444 0.024992 -0.000000 0.024519 8.90165 0.00000 2.66381 -0.024992 -0.000000 -0.024519 3.54095 2.81495 6.11661 0.076885 -0.085491 0.040737 15.20043 2.81495 3.19164 -0.076885 -0.085491 -0.040737 25.01213 5.23982 3.11248 -0.076885 0.085491 -0.040737 13.35264 5.23982 6.03746 0.076885 0.085491 0.040737 20.08387 5.82489 1.49522 -0.039147 0.044268 -0.060328 18.28090 5.82489 7.65472 0.039147 0.044268 0.060328 8.46920 2.22988 7.73388 0.039147 -0.044268 0.060328 10.27218 2.22988 1.57437 -0.039147 -0.044268 -0.060328 19.47793 2.16556 6.17382 -0.035646 0.001155 -0.031284 18.88684 2.16556 2.97612 0.035646 0.001155 0.031284 9.07515 5.88921 3.05528 0.035646 -0.001155 0.031284 9.66623 5.88921 6.25298 -0.035646 -0.001155 -0.031284 3.55467 2.97754 3.19682 0.051428 0.005956 0.025706 15.18671 2.97754 6.11143 -0.051428 0.005956 -0.025706 24.99840 5.07722 6.03228 -0.051428 -0.005956 -0.025706 13.36637 5.07722 3.11766 0.051428 -0.005956 0.025706 12.08844 0.00000 7.89809 -0.023010 -0.000000 -0.012660 6.65294 0.00000 1.41016 0.023010 -0.000000 0.012660 1.79795 0.00000 2.02546 -0.034700 -0.000000 -0.030554 16.94343 0.00000 7.28279 0.034700 -0.000000 0.030554 0.74340 0.00000 3.13391 -0.066370 -0.000000 -0.087844 17.99798 0.00000 6.17434 0.066370 -0.000000 0.087844 10.77760 0.00000 6.99705 0.068633 -0.000000 0.067403 7.96379 0.00000 2.31120 -0.068633 -0.000000 -0.067403 9.30976 0.00000 7.46008 -0.072263 -0.000000 -0.038362 9.43163 0.00000 1.84817 0.072263 -0.000000 0.038362 4.17393 2.45994 6.81999 -0.067127 0.037441 -0.082641 14.56745 2.45994 2.48826 0.067127 0.037441 0.082641 24.37915 5.59483 2.40910 0.067127 -0.037441 0.082641 13.98563 5.59483 6.74084 -0.067127 -0.037441 -0.082641 2.99279 2.04569 5.83415 0.034054 -0.015109 0.002665 15.74859 2.04569 3.47411 -0.034054 -0.015109 -0.002665 25.56028 6.00907 3.39495 -0.034054 0.015109 -0.002665 12.80449 6.00907 5.75499 0.034054 0.015109 0.002665 21.03277 5.83275 1.21043 0.017532 -0.013060 -0.026766 17.33200 5.83275 7.93951 -0.017532 -0.013060 0.026766 7.52031 2.22202 8.01867 -0.017532 0.013060 0.026766 11.22108 2.22202 1.28959 0.017532 0.013060 -0.026766 20.08611 6.33485 2.33668 0.091236 -0.040260 0.036961 18.27866 6.33485 6.81326 -0.091236 -0.040260 -0.036961 8.46697 1.71991 6.89242 -0.091236 0.040260 -0.036961 10.27442 1.71991 2.41583 0.091236 0.040260 0.036961 20.28554 1.79332 5.76122 -0.054570 0.021763 0.031152 18.07924 1.79332 3.38872 0.054570 0.021763 -0.031152 8.26754 6.26145 3.46788 0.054570 -0.021763 -0.031152 10.47384 6.26145 5.84038 -0.054570 -0.021763 0.031152 19.21190 1.53003 6.86980 0.043007 -0.034094 -0.039048 19.15287 1.53003 2.28014 -0.043007 -0.034094 0.039048 9.34117 6.52474 2.35930 -0.043007 0.034094 0.039048 9.40021 6.52474 6.94895 0.043007 0.034094 -0.039048 3.68501 2.00173 3.10779 -0.024737 0.039233 -0.006069 15.05637 2.00173 6.20046 0.024737 0.039233 0.006069 24.86807 6.05304 6.12130 0.024737 -0.039233 0.006069 13.49671 6.05304 3.02864 -0.024737 -0.039233 -0.006069 22.33958 3.16340 2.54279 0.003387 -0.002115 0.013853 16.02519 3.16340 6.60715 -0.003387 -0.002115 -0.013853 6.21350 4.89137 6.68631 -0.003387 0.002115 -0.013853 12.52789 4.89137 2.62194 0.003387 0.002115 0.013853 13.03631 0.00000 7.60125 0.012391 -0.000000 0.034064 5.70507 0.00000 1.70700 -0.012391 -0.000000 -0.034064 12.06060 0.00000 8.87869 0.014382 -0.000000 0.007897 6.68078 0.00000 0.42956 -0.014382 -0.000000 -0.007897 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5298797537 eV energy without entropy= -688.5298797537 energy(sigma->0) = -688.52987975 d Force = 0.1595490E-01[ 0.967E-02, 0.222E-01] d Energy = 0.1606556E-01-0.111E-03 d Force = 0.3727406E+00[ 0.414E+00, 0.332E+00] d Ewald = 0.4786939E+01-0.441E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016066 1 .order -0.015984 -0.022286 -0.009683 (g-gl).g = 0.504E-01 g.g = 0.504E-01 gl.gl = 0.747E-01 g(Force) = 0.495E-01 g(Stress)= 0.888E-03 ortho =-0.120E-02 gamma = 0.67483 trial = 0.44968 opt step = 0.77357 (harmonic = 0.79515) maximal distance =0.03355061 next E = -688.533397 (d E = -0.01958) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1375861E-01 (-0.4539694E+00) number of electron 559.9999959 magnetization augmentation part 35.1350357 magnetization free energy = -0.676018240892E+03 energy without entropy= -0.676018240892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7868990E-02 (-0.9884174E-02) number of electron 559.9999959 magnetization augmentation part 35.1456198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9761 0.9761 free energy = -0.676026109881E+03 energy without entropy= -0.676026109881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.6212820E-03 (-0.1889014E-03) number of electron 559.9999959 magnetization augmentation part 35.1483307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4332 1.0693 1.7971 free energy = -0.676025488599E+03 energy without entropy= -0.676025488599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8314323E-04 (-0.1310666E-03) number of electron 559.9999959 magnetization augmentation part 35.1469328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3730 2.1084 1.0052 1.0052 free energy = -0.676025405456E+03 energy without entropy= -0.676025405456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1683705E-04 (-0.2023587E-04) number of electron 559.9999959 magnetization augmentation part 35.1461900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3664 2.3754 1.1223 1.1223 0.8458 free energy = -0.676025422293E+03 energy without entropy= -0.676025422293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.6998198E-05 (-0.3874920E-05) number of electron 559.9999959 magnetization augmentation part 35.1461900 magnetization free energy = -0.676025429291E+03 energy without entropy= -0.676025429291E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3007 2 -35.3007 3 -35.0262 4 -35.0262 5 -34.8377 6 -34.8377 7 -34.8377 8 -34.8377 9 -38.8955 10 -39.5229 11 -38.8160 12 -38.8160 13 -38.7683 14 -38.7683 15 -38.7683 16 -38.7683 17 -94.9387 18 -94.9387 19 -94.9387 20 -94.9387 21 -94.7513 22 -94.7513 23 -94.7513 24 -94.7513 25 -93.8654 26 -93.8654 27 -93.5236 28 -93.5236 29 -93.1688 30 -93.1688 31 -93.1688 32 -93.1688 33 -74.3040 34 -74.3040 35 -74.3040 36 -74.3040 37 -74.4170 38 -74.4170 39 -74.4170 40 -74.4170 41 -74.4588 42 -74.4588 43 -74.4588 44 -74.4588 45 -74.6174 46 -74.6174 47 -74.6174 48 -74.6174 49 -74.4829 50 -74.4829 51 -74.4829 52 -74.4829 53 -74.4172 54 -74.4172 55 -74.4172 56 -74.4172 57 -74.4860 58 -74.4860 59 -74.4860 60 -74.4860 61 -74.0845 62 -74.0845 63 -74.0845 64 -74.0845 65 -75.5150 66 -75.5150 67 -74.8815 68 -74.8815 69 -75.0402 70 -75.0402 71 -75.0402 72 -75.0402 73 -74.6353 74 -74.6353 75 -74.6353 76 -74.6353 77 -75.0401 78 -75.0401 79 -75.0401 80 -75.0401 81 -74.8845 82 -74.8845 83 -74.8845 84 -74.8845 85 -74.9551 86 -74.9551 87 -38.7888 88 -38.7888 89 -39.2269 90 -39.2269 91 -37.9412 92 -37.9412 93 -38.9699 94 -38.9699 95 -38.0640 96 -38.0641 97 -38.0640 98 -38.0641 99 -38.6684 100 -38.6684 101 -38.6684 102 -38.6684 103 -38.0103 104 -38.0103 105 -38.0103 106 -38.0103 107 -38.3682 108 -38.3682 109 -38.3682 110 -38.3682 111 -38.6528 112 -38.6528 113 -38.6528 114 -38.6528 115 -38.7389 116 -38.7389 117 -38.7389 118 -38.7389 119 -38.4363 120 -38.4363 121 -38.4363 122 -38.4363 123 -38.1175 124 -38.1175 125 -38.1175 126 -38.1175 127 -38.4314 128 -38.4314 129 -38.6174 130 -38.6174 E-fermi : -0.1379 XC(G=0): -8.6411 alpha+bet : -7.8823 Fermi energy: -0.1378866152 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0244 2.00000 2 -28.0244 2.00000 3 -27.7652 2.00000 4 -27.7652 2.00000 5 -27.5737 2.00000 6 -27.5736 2.00000 7 -27.5671 2.00000 8 -27.5670 2.00000 9 -23.3804 2.00000 10 -23.3708 2.00000 11 -23.3096 2.00000 12 -23.3066 2.00000 13 -23.1979 2.00000 14 -23.1900 2.00000 15 -23.1374 2.00000 16 -23.1310 2.00000 17 -20.2233 2.00000 18 -20.2100 2.00000 19 -19.9110 2.00000 20 -19.8927 2.00000 21 -19.7596 2.00000 22 -19.7461 2.00000 23 -19.7455 2.00000 24 -19.7340 2.00000 25 -19.6842 2.00000 26 -19.6775 2.00000 27 -19.6350 2.00000 28 -19.6333 2.00000 29 -19.5820 2.00000 30 -19.5775 2.00000 31 -19.5239 2.00000 32 -19.5193 2.00000 33 -19.5148 2.00000 34 -19.5119 2.00000 35 -19.4716 2.00000 36 -19.4397 2.00000 37 -19.2819 2.00000 38 -19.2752 2.00000 39 -19.2142 2.00000 40 -19.1997 2.00000 41 -19.1634 2.00000 42 -19.1597 2.00000 43 -19.1263 2.00000 44 -19.1194 2.00000 45 -19.1068 2.00000 46 -19.1042 2.00000 47 -19.0676 2.00000 48 -19.0236 2.00000 49 -19.0223 2.00000 50 -19.0019 2.00000 51 -18.9958 2.00000 52 -18.9850 2.00000 53 -18.9607 2.00000 54 -18.9519 2.00000 55 -18.9333 2.00000 56 -18.9268 2.00000 57 -18.9065 2.00000 58 -18.9033 2.00000 59 -18.8906 2.00000 60 -18.8604 2.00000 61 -18.8335 2.00000 62 -18.8048 2.00000 63 -13.5506 2.00000 64 -13.5491 2.00000 65 -13.0699 2.00000 66 -13.0698 2.00000 67 -12.9344 2.00000 68 -12.9322 2.00000 69 -12.7984 2.00000 70 -12.7967 2.00000 71 -11.5506 2.00000 72 -11.5503 2.00000 73 -11.5215 2.00000 74 -11.5194 2.00000 75 -11.5030 2.00000 76 -11.5029 2.00000 77 -11.3098 2.00000 78 -11.3091 2.00000 79 -11.2688 2.00000 80 -11.2645 2.00000 81 -11.2571 2.00000 82 -11.2556 2.00000 83 -11.1654 2.00000 84 -11.1576 2.00000 85 -11.1256 2.00000 86 -11.1191 2.00000 87 -11.0918 2.00000 88 -11.0897 2.00000 89 -11.0728 2.00000 90 -11.0725 2.00000 91 -11.0701 2.00000 92 -11.0687 2.00000 93 -11.0545 2.00000 94 -11.0543 2.00000 95 -9.4820 2.00000 96 -9.2955 2.00000 97 -9.2513 2.00000 98 -9.1666 2.00000 99 -9.0650 2.00000 100 -8.8784 2.00000 101 -8.8428 2.00000 102 -8.7063 2.00000 103 -8.0856 2.00000 104 -8.0491 2.00000 105 -7.7911 2.00000 106 -7.7634 2.00000 107 -7.7598 2.00000 108 -7.7024 2.00000 109 -7.6705 2.00000 110 -7.6476 2.00000 111 -7.5775 2.00000 112 -7.5343 2.00000 113 -7.4930 2.00000 114 -7.4638 2.00000 115 -7.4617 2.00000 116 -7.4528 2.00000 117 -7.4135 2.00000 118 -7.3897 2.00000 119 -7.3375 2.00000 120 -7.3367 2.00000 121 -7.2585 2.00000 122 -7.2317 2.00000 123 -7.1313 2.00000 124 -7.0065 2.00000 125 -6.9984 2.00000 126 -6.9880 2.00000 127 -6.9656 2.00000 128 -6.8981 2.00000 129 -6.8105 2.00000 130 -6.7544 2.00000 131 -6.6167 2.00000 132 -6.5968 2.00000 133 -6.5872 2.00000 134 -6.5762 2.00000 135 -6.5391 2.00000 136 -6.4880 2.00000 137 -6.4345 2.00000 138 -6.3532 2.00000 139 -6.3259 2.00000 140 -6.2548 2.00000 141 -6.2361 2.00000 142 -6.2051 2.00000 143 -6.1211 2.00000 144 -6.1121 2.00000 145 -6.0014 2.00000 146 -5.9803 2.00000 147 -5.8044 2.00000 148 -5.7645 2.00000 149 -5.4167 2.00000 150 -5.3775 2.00000 151 -5.2848 2.00000 152 -5.2847 2.00000 153 -5.2686 2.00000 154 -5.2028 2.00000 155 -4.9325 2.00000 156 -4.8448 2.00000 157 -4.8380 2.00000 158 -4.6560 2.00000 159 -4.6333 2.00000 160 -4.6160 2.00000 161 -4.5625 2.00000 162 -4.4252 2.00000 163 -4.4180 2.00000 164 -4.3713 2.00000 165 -4.2638 2.00000 166 -4.2596 2.00000 167 -4.0901 2.00000 168 -4.0634 2.00000 169 -3.7894 2.00000 170 -3.6822 2.00000 171 -3.6550 2.00000 172 -3.6301 2.00000 173 -3.5239 2.00000 174 -3.4936 2.00000 175 -3.4930 2.00000 176 -3.4696 2.00000 177 -3.4635 2.00000 178 -3.4408 2.00000 179 -3.4021 2.00000 180 -3.4009 2.00000 181 -3.3945 2.00000 182 -3.3288 2.00000 183 -3.2681 2.00000 184 -3.2622 2.00000 185 -3.2439 2.00000 186 -3.2065 2.00000 187 -3.1785 2.00000 188 -3.1150 2.00000 189 -3.1091 2.00000 190 -3.0668 2.00000 191 -3.0499 2.00000 192 -3.0069 2.00000 193 -2.9939 2.00000 194 -2.9709 2.00000 195 -2.9522 2.00000 196 -2.9098 2.00000 197 -2.8733 2.00000 198 -2.8406 2.00000 199 -2.8075 2.00000 200 -2.7725 2.00000 201 -2.7518 2.00000 202 -2.6661 2.00000 203 -2.6192 2.00000 204 -2.6094 2.00000 205 -2.5959 2.00000 206 -2.5551 2.00000 207 -2.5488 2.00000 208 -2.4907 2.00000 209 -2.4625 2.00000 210 -2.4132 2.00000 211 -2.3526 2.00000 212 -2.3117 2.00000 213 -2.2788 2.00000 214 -2.2454 2.00000 215 -2.1740 2.00000 216 -2.1551 2.00000 217 -2.0908 2.00000 218 -2.0728 2.00000 219 -2.0118 2.00000 220 -1.9560 2.00000 221 -1.9302 2.00000 222 -1.8953 2.00000 223 -1.8295 2.00000 224 -1.7950 2.00000 225 -1.7872 2.00000 226 -1.7650 2.00000 227 -1.7618 2.00000 228 -1.7034 2.00000 229 -1.6652 2.00000 230 -1.6529 2.00000 231 -1.6260 2.00000 232 -1.5998 2.00000 233 -1.5727 2.00000 234 -1.5661 2.00000 235 -1.5164 2.00000 236 -1.5035 2.00000 237 -1.3781 2.00000 238 -1.3662 2.00000 239 -1.3587 2.00000 240 -1.3549 2.00000 241 -1.3272 2.00000 242 -1.2896 2.00000 243 -1.2470 2.00000 244 -1.2420 2.00000 245 -1.1893 2.00000 246 -1.1499 2.00000 247 -1.1350 2.00000 248 -1.1287 2.00000 249 -1.0873 2.00000 250 -1.0825 2.00000 251 -1.0519 2.00000 252 -1.0271 2.00000 253 -1.0106 2.00000 254 -0.9902 2.00000 255 -0.9709 2.00000 256 -0.9696 2.00000 257 -0.9586 2.00000 258 -0.9533 2.00000 259 -0.9226 2.00000 260 -0.8995 2.00000 261 -0.8943 2.00000 262 -0.8886 2.00000 263 -0.8788 2.00000 264 -0.8447 2.00000 265 -0.8335 2.00000 266 -0.8189 2.00000 267 -0.8016 2.00000 268 -0.7964 2.00000 269 -0.7794 2.00000 270 -0.7685 2.00000 271 -0.7344 2.00000 272 -0.7284 2.00000 273 -0.6975 2.00000 274 -0.6918 2.00000 275 -0.6158 2.00000 276 -0.6030 2.00000 277 -0.5989 2.00000 278 -0.5916 2.00000 279 -0.4321 2.00000 280 -0.4138 2.00000 281 4.5960 0.00000 282 5.6695 0.00000 283 5.8660 0.00000 284 6.2802 0.00000 285 6.4686 0.00000 286 6.5282 0.00000 287 6.5576 0.00000 288 6.7034 0.00000 289 6.7134 0.00000 290 6.7834 0.00000 291 7.0285 0.00000 292 7.0706 0.00000 293 7.0806 0.00000 294 7.1590 0.00000 295 7.2637 0.00000 296 7.2911 0.00000 297 7.3727 0.00000 298 7.4327 0.00000 299 7.4587 0.00000 300 7.5437 0.00000 301 7.6947 0.00000 302 7.7233 0.00000 303 7.7235 0.00000 304 7.7452 0.00000 305 7.7772 0.00000 306 7.8194 0.00000 307 7.8501 0.00000 308 7.8863 0.00000 309 7.9102 0.00000 310 8.0058 0.00000 311 8.0076 0.00000 312 8.0168 0.00000 313 8.0259 0.00000 314 8.0781 0.00000 315 8.1619 0.00000 316 8.1669 0.00000 317 8.2005 0.00000 318 8.2032 0.00000 319 8.2144 0.00000 320 8.2589 0.00000 321 8.2613 0.00000 322 8.2723 0.00000 323 8.3335 0.00000 324 8.3741 0.00000 325 8.4350 0.00000 326 8.4359 0.00000 327 8.5315 0.00000 328 8.5351 0.00000 329 8.5500 0.00000 330 8.6400 0.00000 331 8.6693 0.00000 332 8.6696 0.00000 333 8.6977 0.00000 334 8.7016 0.00000 335 8.7650 0.00000 336 8.7705 0.00000 337 8.7870 0.00000 338 8.8129 0.00000 339 8.8303 0.00000 340 8.8400 0.00000 341 8.9166 0.00000 342 8.9186 0.00000 343 8.9425 0.00000 344 9.0510 0.00000 345 9.0516 0.00000 346 9.0551 0.00000 347 9.0691 0.00000 348 9.0740 0.00000 349 9.0875 0.00000 350 9.1819 0.00000 351 9.1863 0.00000 352 9.2132 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0244 2.00000 2 -28.0244 2.00000 3 -27.7652 2.00000 4 -27.7652 2.00000 5 -27.5736 2.00000 6 -27.5736 2.00000 7 -27.5670 2.00000 8 -27.5670 2.00000 9 -23.3796 2.00000 10 -23.3717 2.00000 11 -23.3104 2.00000 12 -23.3057 2.00000 13 -23.1984 2.00000 14 -23.1895 2.00000 15 -23.1368 2.00000 16 -23.1316 2.00000 17 -20.2233 2.00000 18 -20.2099 2.00000 19 -19.9108 2.00000 20 -19.8928 2.00000 21 -19.7612 2.00000 22 -19.7459 2.00000 23 -19.7407 2.00000 24 -19.7365 2.00000 25 -19.6867 2.00000 26 -19.6752 2.00000 27 -19.6339 2.00000 28 -19.6337 2.00000 29 -19.5821 2.00000 30 -19.5807 2.00000 31 -19.5319 2.00000 32 -19.5165 2.00000 33 -19.5119 2.00000 34 -19.5059 2.00000 35 -19.4722 2.00000 36 -19.4406 2.00000 37 -19.2785 2.00000 38 -19.2763 2.00000 39 -19.2136 2.00000 40 -19.2061 2.00000 41 -19.1684 2.00000 42 -19.1536 2.00000 43 -19.1254 2.00000 44 -19.1184 2.00000 45 -19.1063 2.00000 46 -19.1049 2.00000 47 -19.0674 2.00000 48 -19.0326 2.00000 49 -19.0104 2.00000 50 -19.0096 2.00000 51 -18.9877 2.00000 52 -18.9826 2.00000 53 -18.9582 2.00000 54 -18.9580 2.00000 55 -18.9357 2.00000 56 -18.9283 2.00000 57 -18.9043 2.00000 58 -18.9041 2.00000 59 -18.8895 2.00000 60 -18.8605 2.00000 61 -18.8341 2.00000 62 -18.8046 2.00000 63 -13.5500 2.00000 64 -13.5498 2.00000 65 -13.0702 2.00000 66 -13.0695 2.00000 67 -12.9337 2.00000 68 -12.9330 2.00000 69 -12.7978 2.00000 70 -12.7972 2.00000 71 -11.5509 2.00000 72 -11.5502 2.00000 73 -11.5209 2.00000 74 -11.5200 2.00000 75 -11.5030 2.00000 76 -11.5029 2.00000 77 -11.3094 2.00000 78 -11.3094 2.00000 79 -11.2677 2.00000 80 -11.2666 2.00000 81 -11.2566 2.00000 82 -11.2558 2.00000 83 -11.1618 2.00000 84 -11.1616 2.00000 85 -11.1221 2.00000 86 -11.1220 2.00000 87 -11.0908 2.00000 88 -11.0907 2.00000 89 -11.0730 2.00000 90 -11.0722 2.00000 91 -11.0698 2.00000 92 -11.0694 2.00000 93 -11.0545 2.00000 94 -11.0544 2.00000 95 -9.4497 2.00000 96 -9.3763 2.00000 97 -9.2189 2.00000 98 -9.1360 2.00000 99 -9.0465 2.00000 100 -8.9279 2.00000 101 -8.8164 2.00000 102 -8.7214 2.00000 103 -8.0854 2.00000 104 -8.0499 2.00000 105 -7.7909 2.00000 106 -7.7630 2.00000 107 -7.7519 2.00000 108 -7.7071 2.00000 109 -7.6648 2.00000 110 -7.6576 2.00000 111 -7.5570 2.00000 112 -7.5544 2.00000 113 -7.4696 2.00000 114 -7.4682 2.00000 115 -7.4511 2.00000 116 -7.4458 2.00000 117 -7.4015 2.00000 118 -7.3942 2.00000 119 -7.3593 2.00000 120 -7.3385 2.00000 121 -7.2320 2.00000 122 -7.1801 2.00000 123 -7.1503 2.00000 124 -7.1204 2.00000 125 -7.0130 2.00000 126 -7.0055 2.00000 127 -6.9837 2.00000 128 -6.8880 2.00000 129 -6.7336 2.00000 130 -6.6970 2.00000 131 -6.6807 2.00000 132 -6.6288 2.00000 133 -6.5669 2.00000 134 -6.5397 2.00000 135 -6.5094 2.00000 136 -6.4781 2.00000 137 -6.4594 2.00000 138 -6.4025 2.00000 139 -6.3070 2.00000 140 -6.2718 2.00000 141 -6.2173 2.00000 142 -6.2145 2.00000 143 -6.1150 2.00000 144 -6.1128 2.00000 145 -6.0035 2.00000 146 -5.9744 2.00000 147 -5.7997 2.00000 148 -5.7715 2.00000 149 -5.4043 2.00000 150 -5.3796 2.00000 151 -5.2923 2.00000 152 -5.2838 2.00000 153 -5.2773 2.00000 154 -5.2071 2.00000 155 -4.8884 2.00000 156 -4.8802 2.00000 157 -4.7828 2.00000 158 -4.7255 2.00000 159 -4.6281 2.00000 160 -4.6168 2.00000 161 -4.5161 2.00000 162 -4.4438 2.00000 163 -4.4190 2.00000 164 -4.3802 2.00000 165 -4.2761 2.00000 166 -4.2566 2.00000 167 -4.0956 2.00000 168 -4.0571 2.00000 169 -3.8043 2.00000 170 -3.6890 2.00000 171 -3.6408 2.00000 172 -3.6092 2.00000 173 -3.5334 2.00000 174 -3.5290 2.00000 175 -3.4827 2.00000 176 -3.4648 2.00000 177 -3.4520 2.00000 178 -3.4508 2.00000 179 -3.4279 2.00000 180 -3.4221 2.00000 181 -3.3769 2.00000 182 -3.3419 2.00000 183 -3.2703 2.00000 184 -3.2308 2.00000 185 -3.2025 2.00000 186 -3.1970 2.00000 187 -3.1698 2.00000 188 -3.1208 2.00000 189 -3.1108 2.00000 190 -3.0915 2.00000 191 -3.0299 2.00000 192 -3.0204 2.00000 193 -2.9852 2.00000 194 -2.9527 2.00000 195 -2.9521 2.00000 196 -2.9082 2.00000 197 -2.8997 2.00000 198 -2.8876 2.00000 199 -2.8228 2.00000 200 -2.7659 2.00000 201 -2.6884 2.00000 202 -2.6708 2.00000 203 -2.6168 2.00000 204 -2.6070 2.00000 205 -2.5883 2.00000 206 -2.5807 2.00000 207 -2.5117 2.00000 208 -2.4959 2.00000 209 -2.4605 2.00000 210 -2.4220 2.00000 211 -2.3400 2.00000 212 -2.3367 2.00000 213 -2.2578 2.00000 214 -2.2458 2.00000 215 -2.1695 2.00000 216 -2.1437 2.00000 217 -2.1102 2.00000 218 -2.0941 2.00000 219 -2.0037 2.00000 220 -1.9689 2.00000 221 -1.9373 2.00000 222 -1.9227 2.00000 223 -1.8212 2.00000 224 -1.7966 2.00000 225 -1.7602 2.00000 226 -1.7489 2.00000 227 -1.7263 2.00000 228 -1.6948 2.00000 229 -1.6891 2.00000 230 -1.6668 2.00000 231 -1.6295 2.00000 232 -1.6106 2.00000 233 -1.5870 2.00000 234 -1.5243 2.00000 235 -1.5227 2.00000 236 -1.4986 2.00000 237 -1.3927 2.00000 238 -1.3892 2.00000 239 -1.3459 2.00000 240 -1.3412 2.00000 241 -1.3173 2.00000 242 -1.2979 2.00000 243 -1.2513 2.00000 244 -1.2491 2.00000 245 -1.2155 2.00000 246 -1.1477 2.00000 247 -1.1348 2.00000 248 -1.1097 2.00000 249 -1.0795 2.00000 250 -1.0789 2.00000 251 -1.0655 2.00000 252 -1.0433 2.00000 253 -1.0111 2.00000 254 -0.9971 2.00000 255 -0.9857 2.00000 256 -0.9632 2.00000 257 -0.9456 2.00000 258 -0.9285 2.00000 259 -0.9248 2.00000 260 -0.8923 2.00000 261 -0.8894 2.00000 262 -0.8780 2.00000 263 -0.8741 2.00000 264 -0.8464 2.00000 265 -0.8276 2.00000 266 -0.8187 2.00000 267 -0.8103 2.00000 268 -0.7973 2.00000 269 -0.7859 2.00000 270 -0.7694 2.00000 271 -0.7389 2.00000 272 -0.7336 2.00000 273 -0.7182 2.00000 274 -0.6930 2.00000 275 -0.6410 2.00000 276 -0.6085 2.00000 277 -0.5994 2.00000 278 -0.5423 2.00000 279 -0.4371 2.00000 280 -0.4255 2.00000 281 4.9082 0.00000 282 5.1426 0.00000 283 5.9967 0.00000 284 6.1774 0.00000 285 6.3971 0.00000 286 6.5441 0.00000 287 6.5590 0.00000 288 6.6650 0.00000 289 6.8252 0.00000 290 6.9039 0.00000 291 7.0487 0.00000 292 7.0951 0.00000 293 7.2348 0.00000 294 7.2436 0.00000 295 7.2851 0.00000 296 7.3451 0.00000 297 7.3761 0.00000 298 7.4677 0.00000 299 7.4736 0.00000 300 7.5350 0.00000 301 7.6259 0.00000 302 7.6338 0.00000 303 7.6787 0.00000 304 7.7094 0.00000 305 7.7422 0.00000 306 7.7995 0.00000 307 7.8675 0.00000 308 7.9009 0.00000 309 7.9172 0.00000 310 7.9663 0.00000 311 7.9933 0.00000 312 8.0190 0.00000 313 8.0392 0.00000 314 8.0803 0.00000 315 8.0908 0.00000 316 8.1512 0.00000 317 8.1618 0.00000 318 8.1826 0.00000 319 8.2373 0.00000 320 8.2450 0.00000 321 8.2960 0.00000 322 8.3048 0.00000 323 8.4111 0.00000 324 8.4128 0.00000 325 8.4237 0.00000 326 8.4618 0.00000 327 8.4651 0.00000 328 8.4997 0.00000 329 8.5360 0.00000 330 8.5469 0.00000 331 8.5889 0.00000 332 8.6365 0.00000 333 8.6809 0.00000 334 8.6981 0.00000 335 8.7331 0.00000 336 8.7551 0.00000 337 8.7893 0.00000 338 8.8304 0.00000 339 8.8747 0.00000 340 8.8940 0.00000 341 8.9304 0.00000 342 8.9404 0.00000 343 8.9904 0.00000 344 8.9993 0.00000 345 9.0241 0.00000 346 9.0382 0.00000 347 9.1084 0.00000 348 9.1218 0.00000 349 9.1577 0.00000 350 9.1675 0.00000 351 9.1757 0.00000 352 9.2217 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0244 2.00000 2 -28.0244 2.00000 3 -27.7652 2.00000 4 -27.7652 2.00000 5 -27.5737 2.00000 6 -27.5736 2.00000 7 -27.5671 2.00000 8 -27.5670 2.00000 9 -23.3788 2.00000 10 -23.3725 2.00000 11 -23.3113 2.00000 12 -23.3049 2.00000 13 -23.1990 2.00000 14 -23.1890 2.00000 15 -23.1363 2.00000 16 -23.1321 2.00000 17 -20.2234 2.00000 18 -20.2099 2.00000 19 -19.9105 2.00000 20 -19.8925 2.00000 21 -19.7622 2.00000 22 -19.7444 2.00000 23 -19.7412 2.00000 24 -19.7381 2.00000 25 -19.6895 2.00000 26 -19.6709 2.00000 27 -19.6348 2.00000 28 -19.6326 2.00000 29 -19.5879 2.00000 30 -19.5783 2.00000 31 -19.5340 2.00000 32 -19.5137 2.00000 33 -19.5131 2.00000 34 -19.5025 2.00000 35 -19.4727 2.00000 36 -19.4410 2.00000 37 -19.2773 2.00000 38 -19.2760 2.00000 39 -19.2122 2.00000 40 -19.2105 2.00000 41 -19.1754 2.00000 42 -19.1471 2.00000 43 -19.1220 2.00000 44 -19.1210 2.00000 45 -19.1061 2.00000 46 -19.1052 2.00000 47 -19.0650 2.00000 48 -19.0382 2.00000 49 -19.0129 2.00000 50 -18.9991 2.00000 51 -18.9908 2.00000 52 -18.9745 2.00000 53 -18.9743 2.00000 54 -18.9534 2.00000 55 -18.9347 2.00000 56 -18.9252 2.00000 57 -18.9059 2.00000 58 -18.9038 2.00000 59 -18.8894 2.00000 60 -18.8611 2.00000 61 -18.8348 2.00000 62 -18.8042 2.00000 63 -13.5504 2.00000 64 -13.5494 2.00000 65 -13.0706 2.00000 66 -13.0692 2.00000 67 -12.9338 2.00000 68 -12.9328 2.00000 69 -12.7988 2.00000 70 -12.7960 2.00000 71 -11.5511 2.00000 72 -11.5502 2.00000 73 -11.5205 2.00000 74 -11.5203 2.00000 75 -11.5031 2.00000 76 -11.5028 2.00000 77 -11.3097 2.00000 78 -11.3091 2.00000 79 -11.2677 2.00000 80 -11.2661 2.00000 81 -11.2568 2.00000 82 -11.2565 2.00000 83 -11.1657 2.00000 84 -11.1568 2.00000 85 -11.1250 2.00000 86 -11.1205 2.00000 87 -11.0922 2.00000 88 -11.0892 2.00000 89 -11.0732 2.00000 90 -11.0717 2.00000 91 -11.0711 2.00000 92 -11.0682 2.00000 93 -11.0546 2.00000 94 -11.0544 2.00000 95 -9.4847 2.00000 96 -9.2823 2.00000 97 -9.2327 2.00000 98 -9.1369 2.00000 99 -9.0934 2.00000 100 -8.9212 2.00000 101 -8.8898 2.00000 102 -8.6429 2.00000 103 -8.0851 2.00000 104 -8.0547 2.00000 105 -7.7969 2.00000 106 -7.7586 2.00000 107 -7.7489 2.00000 108 -7.7145 2.00000 109 -7.6728 2.00000 110 -7.6460 2.00000 111 -7.6034 2.00000 112 -7.4855 2.00000 113 -7.4764 2.00000 114 -7.4648 2.00000 115 -7.4471 2.00000 116 -7.4346 2.00000 117 -7.4215 2.00000 118 -7.4114 2.00000 119 -7.3425 2.00000 120 -7.3422 2.00000 121 -7.2299 2.00000 122 -7.2272 2.00000 123 -7.1712 2.00000 124 -7.0433 2.00000 125 -7.0322 2.00000 126 -6.9976 2.00000 127 -6.9796 2.00000 128 -6.8554 2.00000 129 -6.8155 2.00000 130 -6.7651 2.00000 131 -6.5977 2.00000 132 -6.5840 2.00000 133 -6.5710 2.00000 134 -6.5283 2.00000 135 -6.5026 2.00000 136 -6.4961 2.00000 137 -6.4586 2.00000 138 -6.4373 2.00000 139 -6.3171 2.00000 140 -6.2537 2.00000 141 -6.2224 2.00000 142 -6.2006 2.00000 143 -6.1246 2.00000 144 -6.1093 2.00000 145 -6.0109 2.00000 146 -5.9646 2.00000 147 -5.7951 2.00000 148 -5.7785 2.00000 149 -5.3848 2.00000 150 -5.3806 2.00000 151 -5.3478 2.00000 152 -5.2894 2.00000 153 -5.2289 2.00000 154 -5.2074 2.00000 155 -4.9139 2.00000 156 -4.8584 2.00000 157 -4.7597 2.00000 158 -4.7043 2.00000 159 -4.6961 2.00000 160 -4.5814 2.00000 161 -4.5047 2.00000 162 -4.4957 2.00000 163 -4.3957 2.00000 164 -4.3733 2.00000 165 -4.2909 2.00000 166 -4.2561 2.00000 167 -4.0895 2.00000 168 -4.0577 2.00000 169 -3.8144 2.00000 170 -3.6610 2.00000 171 -3.6564 2.00000 172 -3.6217 2.00000 173 -3.5205 2.00000 174 -3.5186 2.00000 175 -3.5075 2.00000 176 -3.4697 2.00000 177 -3.4627 2.00000 178 -3.4313 2.00000 179 -3.4297 2.00000 180 -3.4239 2.00000 181 -3.3854 2.00000 182 -3.3352 2.00000 183 -3.2461 2.00000 184 -3.2430 2.00000 185 -3.2351 2.00000 186 -3.2070 2.00000 187 -3.1453 2.00000 188 -3.1232 2.00000 189 -3.1103 2.00000 190 -3.0691 2.00000 191 -3.0390 2.00000 192 -3.0149 2.00000 193 -2.9924 2.00000 194 -2.9521 2.00000 195 -2.9411 2.00000 196 -2.9223 2.00000 197 -2.8894 2.00000 198 -2.8844 2.00000 199 -2.7802 2.00000 200 -2.7753 2.00000 201 -2.6857 2.00000 202 -2.6383 2.00000 203 -2.6198 2.00000 204 -2.6069 2.00000 205 -2.6018 2.00000 206 -2.5856 2.00000 207 -2.5665 2.00000 208 -2.4669 2.00000 209 -2.4563 2.00000 210 -2.4287 2.00000 211 -2.3722 2.00000 212 -2.3147 2.00000 213 -2.2441 2.00000 214 -2.2368 2.00000 215 -2.1900 2.00000 216 -2.1409 2.00000 217 -2.0997 2.00000 218 -2.0829 2.00000 219 -2.0309 2.00000 220 -1.9813 2.00000 221 -1.9324 2.00000 222 -1.8687 2.00000 223 -1.8270 2.00000 224 -1.8207 2.00000 225 -1.7900 2.00000 226 -1.7394 2.00000 227 -1.7366 2.00000 228 -1.7086 2.00000 229 -1.7008 2.00000 230 -1.6587 2.00000 231 -1.6290 2.00000 232 -1.5825 2.00000 233 -1.5824 2.00000 234 -1.5259 2.00000 235 -1.5220 2.00000 236 -1.4948 2.00000 237 -1.4110 2.00000 238 -1.3656 2.00000 239 -1.3354 2.00000 240 -1.3321 2.00000 241 -1.3200 2.00000 242 -1.3052 2.00000 243 -1.2967 2.00000 244 -1.2409 2.00000 245 -1.2357 2.00000 246 -1.1499 2.00000 247 -1.1251 2.00000 248 -1.0984 2.00000 249 -1.0955 2.00000 250 -1.0867 2.00000 251 -1.0299 2.00000 252 -1.0219 2.00000 253 -1.0119 2.00000 254 -0.9869 2.00000 255 -0.9720 2.00000 256 -0.9622 2.00000 257 -0.9592 2.00000 258 -0.9294 2.00000 259 -0.9029 2.00000 260 -0.9007 2.00000 261 -0.8937 2.00000 262 -0.8886 2.00000 263 -0.8867 2.00000 264 -0.8656 2.00000 265 -0.8405 2.00000 266 -0.8377 2.00000 267 -0.8065 2.00000 268 -0.7952 2.00000 269 -0.7690 2.00000 270 -0.7477 2.00000 271 -0.7467 2.00000 272 -0.7341 2.00000 273 -0.7240 2.00000 274 -0.6950 2.00000 275 -0.6439 2.00000 276 -0.6174 2.00000 277 -0.5997 2.00000 278 -0.5395 2.00000 279 -0.4299 2.00000 280 -0.4226 2.00000 281 5.0781 0.00000 282 5.3333 0.00000 283 5.3997 0.00000 284 6.1055 0.00000 285 6.3649 0.00000 286 6.5426 0.00000 287 6.7215 0.00000 288 6.8297 0.00000 289 6.8510 0.00000 290 6.8809 0.00000 291 7.0930 0.00000 292 7.1307 0.00000 293 7.2924 0.00000 294 7.3061 0.00000 295 7.3176 0.00000 296 7.3341 0.00000 297 7.3838 0.00000 298 7.4511 0.00000 299 7.4876 0.00000 300 7.4988 0.00000 301 7.5351 0.00000 302 7.6576 0.00000 303 7.6857 0.00000 304 7.7471 0.00000 305 7.7879 0.00000 306 7.8144 0.00000 307 7.8429 0.00000 308 7.8689 0.00000 309 7.9339 0.00000 310 7.9501 0.00000 311 7.9854 0.00000 312 7.9959 0.00000 313 8.0110 0.00000 314 8.0455 0.00000 315 8.1146 0.00000 316 8.1470 0.00000 317 8.1956 0.00000 318 8.1976 0.00000 319 8.2300 0.00000 320 8.2445 0.00000 321 8.2846 0.00000 322 8.3326 0.00000 323 8.3700 0.00000 324 8.3893 0.00000 325 8.4275 0.00000 326 8.4392 0.00000 327 8.4729 0.00000 328 8.5582 0.00000 329 8.5641 0.00000 330 8.5845 0.00000 331 8.6010 0.00000 332 8.6174 0.00000 333 8.6505 0.00000 334 8.6753 0.00000 335 8.6903 0.00000 336 8.7052 0.00000 337 8.7928 0.00000 338 8.8022 0.00000 339 8.8346 0.00000 340 8.8465 0.00000 341 8.8722 0.00000 342 8.8960 0.00000 343 8.9503 0.00000 344 8.9745 0.00000 345 8.9985 0.00000 346 9.0160 0.00000 347 9.0185 0.00000 348 9.1563 0.00000 349 9.1952 0.00000 350 9.1969 0.00000 351 9.2042 0.00000 352 9.2321 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0244 2.00000 2 -28.0244 2.00000 3 -27.7652 2.00000 4 -27.7652 2.00000 5 -27.5737 2.00000 6 -27.5736 2.00000 7 -27.5671 2.00000 8 -27.5670 2.00000 9 -23.3799 2.00000 10 -23.3702 2.00000 11 -23.3092 2.00000 12 -23.3063 2.00000 13 -23.1984 2.00000 14 -23.1905 2.00000 15 -23.1376 2.00000 16 -23.1312 2.00000 17 -20.2178 2.00000 18 -20.2156 2.00000 19 -19.9073 2.00000 20 -19.8966 2.00000 21 -19.7781 2.00000 22 -19.7522 2.00000 23 -19.7448 2.00000 24 -19.7146 2.00000 25 -19.6887 2.00000 26 -19.6632 2.00000 27 -19.6325 2.00000 28 -19.6272 2.00000 29 -19.5866 2.00000 30 -19.5786 2.00000 31 -19.5300 2.00000 32 -19.5166 2.00000 33 -19.5150 2.00000 34 -19.5103 2.00000 35 -19.4892 2.00000 36 -19.4214 2.00000 37 -19.2818 2.00000 38 -19.2707 2.00000 39 -19.2133 2.00000 40 -19.1977 2.00000 41 -19.1639 2.00000 42 -19.1602 2.00000 43 -19.1177 2.00000 44 -19.1145 2.00000 45 -19.1083 2.00000 46 -19.1064 2.00000 47 -19.0806 2.00000 48 -19.0291 2.00000 49 -19.0190 2.00000 50 -19.0142 2.00000 51 -18.9861 2.00000 52 -18.9838 2.00000 53 -18.9588 2.00000 54 -18.9543 2.00000 55 -18.9361 2.00000 56 -18.9296 2.00000 57 -18.9045 2.00000 58 -18.9034 2.00000 59 -18.8928 2.00000 60 -18.8581 2.00000 61 -18.8332 2.00000 62 -18.8047 2.00000 63 -13.5532 2.00000 64 -13.5524 2.00000 65 -13.0645 2.00000 66 -13.0636 2.00000 67 -12.9349 2.00000 68 -12.9323 2.00000 69 -12.7990 2.00000 70 -12.7955 2.00000 71 -11.5516 2.00000 72 -11.5507 2.00000 73 -11.5213 2.00000 74 -11.5200 2.00000 75 -11.5065 2.00000 76 -11.5059 2.00000 77 -11.3091 2.00000 78 -11.3085 2.00000 79 -11.2694 2.00000 80 -11.2649 2.00000 81 -11.2571 2.00000 82 -11.2554 2.00000 83 -11.1669 2.00000 84 -11.1584 2.00000 85 -11.1254 2.00000 86 -11.1187 2.00000 87 -11.0920 2.00000 88 -11.0893 2.00000 89 -11.0725 2.00000 90 -11.0719 2.00000 91 -11.0717 2.00000 92 -11.0684 2.00000 93 -11.0545 2.00000 94 -11.0531 2.00000 95 -9.3954 2.00000 96 -9.2596 2.00000 97 -9.1948 2.00000 98 -9.1699 2.00000 99 -8.9954 2.00000 100 -8.9773 2.00000 101 -8.9704 2.00000 102 -8.7912 2.00000 103 -8.0777 2.00000 104 -8.0596 2.00000 105 -7.7839 2.00000 106 -7.7833 2.00000 107 -7.7746 2.00000 108 -7.7269 2.00000 109 -7.6537 2.00000 110 -7.6508 2.00000 111 -7.5463 2.00000 112 -7.5438 2.00000 113 -7.4815 2.00000 114 -7.4680 2.00000 115 -7.4422 2.00000 116 -7.4363 2.00000 117 -7.4233 2.00000 118 -7.4116 2.00000 119 -7.3915 2.00000 120 -7.2850 2.00000 121 -7.2542 2.00000 122 -7.2284 2.00000 123 -7.1444 2.00000 124 -7.1202 2.00000 125 -7.0091 2.00000 126 -6.8991 2.00000 127 -6.8988 2.00000 128 -6.8963 2.00000 129 -6.7742 2.00000 130 -6.6983 2.00000 131 -6.6534 2.00000 132 -6.5957 2.00000 133 -6.5588 2.00000 134 -6.5366 2.00000 135 -6.5228 2.00000 136 -6.4897 2.00000 137 -6.3702 2.00000 138 -6.3567 2.00000 139 -6.3315 2.00000 140 -6.3088 2.00000 141 -6.2953 2.00000 142 -6.1891 2.00000 143 -6.1798 2.00000 144 -6.1342 2.00000 145 -5.9859 2.00000 146 -5.9798 2.00000 147 -5.7984 2.00000 148 -5.7543 2.00000 149 -5.4344 2.00000 150 -5.3796 2.00000 151 -5.2879 2.00000 152 -5.2589 2.00000 153 -5.2120 2.00000 154 -5.2048 2.00000 155 -4.9555 2.00000 156 -4.8618 2.00000 157 -4.8141 2.00000 158 -4.6718 2.00000 159 -4.6260 2.00000 160 -4.5882 2.00000 161 -4.5744 2.00000 162 -4.4337 2.00000 163 -4.4224 2.00000 164 -4.3702 2.00000 165 -4.2024 2.00000 166 -4.1991 2.00000 167 -4.1677 2.00000 168 -4.1586 2.00000 169 -3.7809 2.00000 170 -3.7650 2.00000 171 -3.7012 2.00000 172 -3.5914 2.00000 173 -3.5445 2.00000 174 -3.5353 2.00000 175 -3.4848 2.00000 176 -3.4507 2.00000 177 -3.4280 2.00000 178 -3.4219 2.00000 179 -3.4115 2.00000 180 -3.3662 2.00000 181 -3.2728 2.00000 182 -3.2681 2.00000 183 -3.2215 2.00000 184 -3.2186 2.00000 185 -3.1951 2.00000 186 -3.1661 2.00000 187 -3.1422 2.00000 188 -3.1145 2.00000 189 -3.1060 2.00000 190 -3.0936 2.00000 191 -3.0768 2.00000 192 -3.0392 2.00000 193 -2.9963 2.00000 194 -2.9756 2.00000 195 -2.9483 2.00000 196 -2.9054 2.00000 197 -2.8638 2.00000 198 -2.8635 2.00000 199 -2.8579 2.00000 200 -2.7989 2.00000 201 -2.7205 2.00000 202 -2.6654 2.00000 203 -2.6643 2.00000 204 -2.6595 2.00000 205 -2.6322 2.00000 206 -2.6040 2.00000 207 -2.5828 2.00000 208 -2.5239 2.00000 209 -2.4549 2.00000 210 -2.4505 2.00000 211 -2.3218 2.00000 212 -2.2813 2.00000 213 -2.2688 2.00000 214 -2.2389 2.00000 215 -2.2318 2.00000 216 -2.1699 2.00000 217 -2.0760 2.00000 218 -2.0631 2.00000 219 -2.0245 2.00000 220 -1.9587 2.00000 221 -1.8953 2.00000 222 -1.8419 2.00000 223 -1.7975 2.00000 224 -1.7909 2.00000 225 -1.7552 2.00000 226 -1.7486 2.00000 227 -1.6819 2.00000 228 -1.6759 2.00000 229 -1.6709 2.00000 230 -1.6449 2.00000 231 -1.6386 2.00000 232 -1.6307 2.00000 233 -1.6145 2.00000 234 -1.5895 2.00000 235 -1.5572 2.00000 236 -1.5330 2.00000 237 -1.3617 2.00000 238 -1.3605 2.00000 239 -1.3482 2.00000 240 -1.3348 2.00000 241 -1.3304 2.00000 242 -1.3064 2.00000 243 -1.2506 2.00000 244 -1.2239 2.00000 245 -1.1834 2.00000 246 -1.1467 2.00000 247 -1.1251 2.00000 248 -1.1226 2.00000 249 -1.0801 2.00000 250 -1.0734 2.00000 251 -1.0552 2.00000 252 -1.0429 2.00000 253 -1.0389 2.00000 254 -1.0050 2.00000 255 -1.0038 2.00000 256 -0.9653 2.00000 257 -0.9394 2.00000 258 -0.9356 2.00000 259 -0.9254 2.00000 260 -0.9144 2.00000 261 -0.9121 2.00000 262 -0.9038 2.00000 263 -0.8819 2.00000 264 -0.8746 2.00000 265 -0.8406 2.00000 266 -0.8221 2.00000 267 -0.8086 2.00000 268 -0.7983 2.00000 269 -0.7933 2.00000 270 -0.7823 2.00000 271 -0.7768 2.00000 272 -0.7286 2.00000 273 -0.7121 2.00000 274 -0.6671 2.00000 275 -0.6154 2.00000 276 -0.6106 2.00000 277 -0.5954 2.00000 278 -0.5839 2.00000 279 -0.4356 2.00000 280 -0.4056 2.00000 281 5.1441 0.00000 282 5.3716 0.00000 283 6.0515 0.00000 284 6.1331 0.00000 285 6.1653 0.00000 286 6.3570 0.00000 287 6.7590 0.00000 288 6.7650 0.00000 289 6.8108 0.00000 290 6.8947 0.00000 291 6.9184 0.00000 292 7.0438 0.00000 293 7.0690 0.00000 294 7.1295 0.00000 295 7.1865 0.00000 296 7.2672 0.00000 297 7.3634 0.00000 298 7.3831 0.00000 299 7.4440 0.00000 300 7.5910 0.00000 301 7.6289 0.00000 302 7.6365 0.00000 303 7.6672 0.00000 304 7.7279 0.00000 305 7.7426 0.00000 306 7.7471 0.00000 307 7.8058 0.00000 308 7.8061 0.00000 309 7.9288 0.00000 310 7.9688 0.00000 311 7.9760 0.00000 312 8.0117 0.00000 313 8.0469 0.00000 314 8.0741 0.00000 315 8.0773 0.00000 316 8.1499 0.00000 317 8.1819 0.00000 318 8.2244 0.00000 319 8.2297 0.00000 320 8.2297 0.00000 321 8.2907 0.00000 322 8.3368 0.00000 323 8.4232 0.00000 324 8.4666 0.00000 325 8.4667 0.00000 326 8.5091 0.00000 327 8.5541 0.00000 328 8.5912 0.00000 329 8.6116 0.00000 330 8.6325 0.00000 331 8.6900 0.00000 332 8.7228 0.00000 333 8.7359 0.00000 334 8.8101 0.00000 335 8.8276 0.00000 336 8.8303 0.00000 337 8.8338 0.00000 338 8.8531 0.00000 339 8.8591 0.00000 340 8.9220 0.00000 341 8.9375 0.00000 342 8.9413 0.00000 343 8.9451 0.00000 344 8.9852 0.00000 345 8.9924 0.00000 346 9.0847 0.00000 347 9.1055 0.00000 348 9.1059 0.00000 349 9.1089 0.00000 350 9.1160 0.00000 351 9.1730 0.00000 352 9.2596 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0244 2.00000 2 -28.0244 2.00000 3 -27.7652 2.00000 4 -27.7652 2.00000 5 -27.5736 2.00000 6 -27.5736 2.00000 7 -27.5670 2.00000 8 -27.5670 2.00000 9 -23.3791 2.00000 10 -23.3711 2.00000 11 -23.3102 2.00000 12 -23.3055 2.00000 13 -23.1990 2.00000 14 -23.1900 2.00000 15 -23.1371 2.00000 16 -23.1318 2.00000 17 -20.2179 2.00000 18 -20.2157 2.00000 19 -19.9072 2.00000 20 -19.8967 2.00000 21 -19.7826 2.00000 22 -19.7489 2.00000 23 -19.7372 2.00000 24 -19.7183 2.00000 25 -19.6963 2.00000 26 -19.6576 2.00000 27 -19.6325 2.00000 28 -19.6294 2.00000 29 -19.5843 2.00000 30 -19.5819 2.00000 31 -19.5351 2.00000 32 -19.5149 2.00000 33 -19.5113 2.00000 34 -19.5085 2.00000 35 -19.4893 2.00000 36 -19.4228 2.00000 37 -19.2822 2.00000 38 -19.2671 2.00000 39 -19.2125 2.00000 40 -19.2051 2.00000 41 -19.1685 2.00000 42 -19.1539 2.00000 43 -19.1180 2.00000 44 -19.1133 2.00000 45 -19.1079 2.00000 46 -19.1062 2.00000 47 -19.0796 2.00000 48 -19.0323 2.00000 49 -19.0241 2.00000 50 -19.0073 2.00000 51 -18.9864 2.00000 52 -18.9799 2.00000 53 -18.9649 2.00000 54 -18.9532 2.00000 55 -18.9358 2.00000 56 -18.9279 2.00000 57 -18.9053 2.00000 58 -18.9047 2.00000 59 -18.8895 2.00000 60 -18.8603 2.00000 61 -18.8337 2.00000 62 -18.8044 2.00000 63 -13.5529 2.00000 64 -13.5528 2.00000 65 -13.0643 2.00000 66 -13.0638 2.00000 67 -12.9339 2.00000 68 -12.9333 2.00000 69 -12.7973 2.00000 70 -12.7971 2.00000 71 -11.5515 2.00000 72 -11.5509 2.00000 73 -11.5211 2.00000 74 -11.5202 2.00000 75 -11.5063 2.00000 76 -11.5060 2.00000 77 -11.3089 2.00000 78 -11.3088 2.00000 79 -11.2681 2.00000 80 -11.2669 2.00000 81 -11.2566 2.00000 82 -11.2558 2.00000 83 -11.1630 2.00000 84 -11.1627 2.00000 85 -11.1219 2.00000 86 -11.1218 2.00000 87 -11.0907 2.00000 88 -11.0906 2.00000 89 -11.0728 2.00000 90 -11.0724 2.00000 91 -11.0698 2.00000 92 -11.0696 2.00000 93 -11.0538 2.00000 94 -11.0537 2.00000 95 -9.3983 2.00000 96 -9.2474 2.00000 97 -9.1925 2.00000 98 -9.1712 2.00000 99 -8.9899 2.00000 100 -8.9895 2.00000 101 -8.9787 2.00000 102 -8.7861 2.00000 103 -8.0775 2.00000 104 -8.0596 2.00000 105 -7.7922 2.00000 106 -7.7798 2.00000 107 -7.7759 2.00000 108 -7.7101 2.00000 109 -7.6594 2.00000 110 -7.6464 2.00000 111 -7.5782 2.00000 112 -7.5472 2.00000 113 -7.4885 2.00000 114 -7.4524 2.00000 115 -7.4402 2.00000 116 -7.4266 2.00000 117 -7.4220 2.00000 118 -7.4189 2.00000 119 -7.3556 2.00000 120 -7.2869 2.00000 121 -7.2582 2.00000 122 -7.2272 2.00000 123 -7.1589 2.00000 124 -7.1287 2.00000 125 -7.0166 2.00000 126 -6.9063 2.00000 127 -6.8969 2.00000 128 -6.8926 2.00000 129 -6.7346 2.00000 130 -6.7076 2.00000 131 -6.6796 2.00000 132 -6.6267 2.00000 133 -6.5323 2.00000 134 -6.5247 2.00000 135 -6.5204 2.00000 136 -6.5056 2.00000 137 -6.3788 2.00000 138 -6.3430 2.00000 139 -6.3244 2.00000 140 -6.2971 2.00000 141 -6.2960 2.00000 142 -6.1833 2.00000 143 -6.1693 2.00000 144 -6.1646 2.00000 145 -5.9906 2.00000 146 -5.9708 2.00000 147 -5.7881 2.00000 148 -5.7672 2.00000 149 -5.4069 2.00000 150 -5.3807 2.00000 151 -5.2820 2.00000 152 -5.2721 2.00000 153 -5.2326 2.00000 154 -5.2110 2.00000 155 -4.9148 2.00000 156 -4.9142 2.00000 157 -4.7666 2.00000 158 -4.7103 2.00000 159 -4.6386 2.00000 160 -4.5864 2.00000 161 -4.5185 2.00000 162 -4.4406 2.00000 163 -4.4181 2.00000 164 -4.4070 2.00000 165 -4.2146 2.00000 166 -4.1971 2.00000 167 -4.1643 2.00000 168 -4.1621 2.00000 169 -3.7806 2.00000 170 -3.7623 2.00000 171 -3.6986 2.00000 172 -3.5923 2.00000 173 -3.5596 2.00000 174 -3.5178 2.00000 175 -3.4824 2.00000 176 -3.4472 2.00000 177 -3.4402 2.00000 178 -3.4298 2.00000 179 -3.3852 2.00000 180 -3.3831 2.00000 181 -3.3119 2.00000 182 -3.2285 2.00000 183 -3.2230 2.00000 184 -3.1991 2.00000 185 -3.1792 2.00000 186 -3.1772 2.00000 187 -3.1389 2.00000 188 -3.1384 2.00000 189 -3.1110 2.00000 190 -3.0746 2.00000 191 -3.0561 2.00000 192 -3.0483 2.00000 193 -3.0224 2.00000 194 -2.9341 2.00000 195 -2.9280 2.00000 196 -2.9215 2.00000 197 -2.8806 2.00000 198 -2.8324 2.00000 199 -2.8239 2.00000 200 -2.8175 2.00000 201 -2.7279 2.00000 202 -2.7255 2.00000 203 -2.6609 2.00000 204 -2.6567 2.00000 205 -2.6196 2.00000 206 -2.6159 2.00000 207 -2.5806 2.00000 208 -2.5661 2.00000 209 -2.4347 2.00000 210 -2.4044 2.00000 211 -2.3134 2.00000 212 -2.3117 2.00000 213 -2.2671 2.00000 214 -2.2272 2.00000 215 -2.2179 2.00000 216 -2.1860 2.00000 217 -2.0975 2.00000 218 -2.0575 2.00000 219 -2.0281 2.00000 220 -1.9640 2.00000 221 -1.8878 2.00000 222 -1.8468 2.00000 223 -1.7949 2.00000 224 -1.7896 2.00000 225 -1.7723 2.00000 226 -1.7636 2.00000 227 -1.7052 2.00000 228 -1.6713 2.00000 229 -1.6575 2.00000 230 -1.6556 2.00000 231 -1.6370 2.00000 232 -1.6139 2.00000 233 -1.6115 2.00000 234 -1.5800 2.00000 235 -1.5307 2.00000 236 -1.5237 2.00000 237 -1.3875 2.00000 238 -1.3691 2.00000 239 -1.3480 2.00000 240 -1.3260 2.00000 241 -1.3210 2.00000 242 -1.3076 2.00000 243 -1.2499 2.00000 244 -1.2415 2.00000 245 -1.2101 2.00000 246 -1.1521 2.00000 247 -1.1244 2.00000 248 -1.1053 2.00000 249 -1.0805 2.00000 250 -1.0713 2.00000 251 -1.0679 2.00000 252 -1.0541 2.00000 253 -1.0049 2.00000 254 -0.9937 2.00000 255 -0.9885 2.00000 256 -0.9635 2.00000 257 -0.9440 2.00000 258 -0.9431 2.00000 259 -0.9232 2.00000 260 -0.9124 2.00000 261 -0.8975 2.00000 262 -0.8838 2.00000 263 -0.8761 2.00000 264 -0.8573 2.00000 265 -0.8521 2.00000 266 -0.8375 2.00000 267 -0.8061 2.00000 268 -0.8002 2.00000 269 -0.7903 2.00000 270 -0.7827 2.00000 271 -0.7710 2.00000 272 -0.7700 2.00000 273 -0.7082 2.00000 274 -0.6869 2.00000 275 -0.6378 2.00000 276 -0.6109 2.00000 277 -0.6009 2.00000 278 -0.5367 2.00000 279 -0.4320 2.00000 280 -0.4239 2.00000 281 5.2851 0.00000 282 5.6161 0.00000 283 5.7036 0.00000 284 5.7737 0.00000 285 6.2935 0.00000 286 6.4622 0.00000 287 6.6091 0.00000 288 6.6219 0.00000 289 6.8494 0.00000 290 6.8799 0.00000 291 7.0564 0.00000 292 7.1378 0.00000 293 7.1522 0.00000 294 7.1858 0.00000 295 7.2293 0.00000 296 7.3369 0.00000 297 7.3440 0.00000 298 7.4260 0.00000 299 7.4929 0.00000 300 7.5441 0.00000 301 7.5466 0.00000 302 7.6257 0.00000 303 7.6309 0.00000 304 7.7470 0.00000 305 7.7613 0.00000 306 7.8240 0.00000 307 7.8679 0.00000 308 7.9034 0.00000 309 7.9088 0.00000 310 7.9450 0.00000 311 7.9666 0.00000 312 8.0062 0.00000 313 8.0271 0.00000 314 8.0740 0.00000 315 8.1004 0.00000 316 8.1250 0.00000 317 8.1398 0.00000 318 8.1860 0.00000 319 8.2014 0.00000 320 8.2467 0.00000 321 8.3332 0.00000 322 8.3684 0.00000 323 8.4278 0.00000 324 8.4358 0.00000 325 8.4617 0.00000 326 8.4650 0.00000 327 8.5280 0.00000 328 8.5359 0.00000 329 8.5760 0.00000 330 8.5922 0.00000 331 8.6234 0.00000 332 8.6624 0.00000 333 8.6857 0.00000 334 8.7591 0.00000 335 8.7735 0.00000 336 8.7932 0.00000 337 8.8083 0.00000 338 8.8322 0.00000 339 8.8978 0.00000 340 8.9080 0.00000 341 8.9119 0.00000 342 8.9566 0.00000 343 9.0352 0.00000 344 9.0407 0.00000 345 9.0748 0.00000 346 9.0778 0.00000 347 9.0906 0.00000 348 9.1107 0.00000 349 9.1593 0.00000 350 9.2354 0.00000 351 9.2464 0.00000 352 9.2668 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0244 2.00000 2 -28.0244 2.00000 3 -27.7652 2.00000 4 -27.7652 2.00000 5 -27.5737 2.00000 6 -27.5736 2.00000 7 -27.5671 2.00000 8 -27.5670 2.00000 9 -23.3783 2.00000 10 -23.3719 2.00000 11 -23.3112 2.00000 12 -23.3046 2.00000 13 -23.1995 2.00000 14 -23.1894 2.00000 15 -23.1366 2.00000 16 -23.1324 2.00000 17 -20.2180 2.00000 18 -20.2157 2.00000 19 -19.9068 2.00000 20 -19.8965 2.00000 21 -19.7852 2.00000 22 -19.7464 2.00000 23 -19.7290 2.00000 24 -19.7207 2.00000 25 -19.7062 2.00000 26 -19.6505 2.00000 27 -19.6336 2.00000 28 -19.6321 2.00000 29 -19.5834 2.00000 30 -19.5831 2.00000 31 -19.5379 2.00000 32 -19.5106 2.00000 33 -19.5103 2.00000 34 -19.5073 2.00000 35 -19.4913 2.00000 36 -19.4241 2.00000 37 -19.2832 2.00000 38 -19.2630 2.00000 39 -19.2115 2.00000 40 -19.2103 2.00000 41 -19.1761 2.00000 42 -19.1478 2.00000 43 -19.1172 2.00000 44 -19.1122 2.00000 45 -19.1078 2.00000 46 -19.1064 2.00000 47 -19.0765 2.00000 48 -19.0394 2.00000 49 -19.0220 2.00000 50 -19.0014 2.00000 51 -18.9866 2.00000 52 -18.9830 2.00000 53 -18.9587 2.00000 54 -18.9555 2.00000 55 -18.9388 2.00000 56 -18.9313 2.00000 57 -18.9056 2.00000 58 -18.9041 2.00000 59 -18.8855 2.00000 60 -18.8620 2.00000 61 -18.8342 2.00000 62 -18.8041 2.00000 63 -13.5531 2.00000 64 -13.5525 2.00000 65 -13.0641 2.00000 66 -13.0640 2.00000 67 -12.9343 2.00000 68 -12.9328 2.00000 69 -12.7990 2.00000 70 -12.7952 2.00000 71 -11.5515 2.00000 72 -11.5511 2.00000 73 -11.5221 2.00000 74 -11.5191 2.00000 75 -11.5063 2.00000 76 -11.5061 2.00000 77 -11.3092 2.00000 78 -11.3084 2.00000 79 -11.2683 2.00000 80 -11.2663 2.00000 81 -11.2565 2.00000 82 -11.2565 2.00000 83 -11.1675 2.00000 84 -11.1575 2.00000 85 -11.1248 2.00000 86 -11.1201 2.00000 87 -11.0925 2.00000 88 -11.0888 2.00000 89 -11.0726 2.00000 90 -11.0722 2.00000 91 -11.0719 2.00000 92 -11.0680 2.00000 93 -11.0545 2.00000 94 -11.0529 2.00000 95 -9.4006 2.00000 96 -9.2390 2.00000 97 -9.1854 2.00000 98 -9.1648 2.00000 99 -9.0354 2.00000 100 -8.9880 2.00000 101 -8.9578 2.00000 102 -8.7817 2.00000 103 -8.0787 2.00000 104 -8.0610 2.00000 105 -7.7896 2.00000 106 -7.7848 2.00000 107 -7.7745 2.00000 108 -7.6956 2.00000 109 -7.6652 2.00000 110 -7.6377 2.00000 111 -7.5830 2.00000 112 -7.5715 2.00000 113 -7.4667 2.00000 114 -7.4617 2.00000 115 -7.4493 2.00000 116 -7.4326 2.00000 117 -7.4170 2.00000 118 -7.4143 2.00000 119 -7.3413 2.00000 120 -7.2857 2.00000 121 -7.2512 2.00000 122 -7.2024 2.00000 123 -7.1970 2.00000 124 -7.1465 2.00000 125 -7.0164 2.00000 126 -6.8941 2.00000 127 -6.8765 2.00000 128 -6.8750 2.00000 129 -6.7435 2.00000 130 -6.7278 2.00000 131 -6.7110 2.00000 132 -6.5784 2.00000 133 -6.5774 2.00000 134 -6.5621 2.00000 135 -6.4926 2.00000 136 -6.4863 2.00000 137 -6.3785 2.00000 138 -6.3297 2.00000 139 -6.3158 2.00000 140 -6.3012 2.00000 141 -6.2858 2.00000 142 -6.2088 2.00000 143 -6.1838 2.00000 144 -6.1388 2.00000 145 -6.0063 2.00000 146 -5.9521 2.00000 147 -5.7807 2.00000 148 -5.7797 2.00000 149 -5.3777 2.00000 150 -5.3707 2.00000 151 -5.3161 2.00000 152 -5.2842 2.00000 153 -5.2305 2.00000 154 -5.1956 2.00000 155 -4.9455 2.00000 156 -4.8978 2.00000 157 -4.7747 2.00000 158 -4.7067 2.00000 159 -4.6488 2.00000 160 -4.5592 2.00000 161 -4.4944 2.00000 162 -4.4598 2.00000 163 -4.4379 2.00000 164 -4.4116 2.00000 165 -4.1996 2.00000 166 -4.1918 2.00000 167 -4.1790 2.00000 168 -4.1724 2.00000 169 -3.7753 2.00000 170 -3.7624 2.00000 171 -3.7046 2.00000 172 -3.6098 2.00000 173 -3.5442 2.00000 174 -3.5051 2.00000 175 -3.4660 2.00000 176 -3.4563 2.00000 177 -3.4368 2.00000 178 -3.4209 2.00000 179 -3.3982 2.00000 180 -3.3823 2.00000 181 -3.2696 2.00000 182 -3.2664 2.00000 183 -3.2568 2.00000 184 -3.1910 2.00000 185 -3.1820 2.00000 186 -3.1433 2.00000 187 -3.1277 2.00000 188 -3.1166 2.00000 189 -3.0829 2.00000 190 -3.0769 2.00000 191 -3.0769 2.00000 192 -3.0552 2.00000 193 -3.0355 2.00000 194 -2.9698 2.00000 195 -2.9616 2.00000 196 -2.9096 2.00000 197 -2.8659 2.00000 198 -2.8432 2.00000 199 -2.8101 2.00000 200 -2.8069 2.00000 201 -2.7226 2.00000 202 -2.6871 2.00000 203 -2.6828 2.00000 204 -2.6597 2.00000 205 -2.6258 2.00000 206 -2.5980 2.00000 207 -2.5607 2.00000 208 -2.5533 2.00000 209 -2.4870 2.00000 210 -2.4120 2.00000 211 -2.3345 2.00000 212 -2.2841 2.00000 213 -2.2679 2.00000 214 -2.2244 2.00000 215 -2.1993 2.00000 216 -2.1914 2.00000 217 -2.1027 2.00000 218 -2.0668 2.00000 219 -2.0250 2.00000 220 -1.9684 2.00000 221 -1.8959 2.00000 222 -1.8536 2.00000 223 -1.8164 2.00000 224 -1.7897 2.00000 225 -1.7785 2.00000 226 -1.7534 2.00000 227 -1.6896 2.00000 228 -1.6818 2.00000 229 -1.6719 2.00000 230 -1.6462 2.00000 231 -1.6442 2.00000 232 -1.6111 2.00000 233 -1.5856 2.00000 234 -1.5811 2.00000 235 -1.5326 2.00000 236 -1.5024 2.00000 237 -1.4026 2.00000 238 -1.3708 2.00000 239 -1.3407 2.00000 240 -1.3227 2.00000 241 -1.3104 2.00000 242 -1.3076 2.00000 243 -1.2991 2.00000 244 -1.2758 2.00000 245 -1.1885 2.00000 246 -1.1508 2.00000 247 -1.1203 2.00000 248 -1.1184 2.00000 249 -1.0844 2.00000 250 -1.0588 2.00000 251 -1.0489 2.00000 252 -1.0335 2.00000 253 -0.9963 2.00000 254 -0.9724 2.00000 255 -0.9676 2.00000 256 -0.9549 2.00000 257 -0.9500 2.00000 258 -0.9368 2.00000 259 -0.9257 2.00000 260 -0.9096 2.00000 261 -0.9044 2.00000 262 -0.9033 2.00000 263 -0.9028 2.00000 264 -0.8668 2.00000 265 -0.8465 2.00000 266 -0.8318 2.00000 267 -0.8253 2.00000 268 -0.8013 2.00000 269 -0.7789 2.00000 270 -0.7777 2.00000 271 -0.7732 2.00000 272 -0.7583 2.00000 273 -0.7205 2.00000 274 -0.6889 2.00000 275 -0.6457 2.00000 276 -0.6236 2.00000 277 -0.5965 2.00000 278 -0.5300 2.00000 279 -0.4290 2.00000 280 -0.4194 2.00000 281 5.3716 0.00000 282 5.6163 0.00000 283 5.8097 0.00000 284 5.8950 0.00000 285 5.9583 0.00000 286 6.2261 0.00000 287 6.5225 0.00000 288 6.7057 0.00000 289 6.8078 0.00000 290 6.8792 0.00000 291 7.1475 0.00000 292 7.1528 0.00000 293 7.2275 0.00000 294 7.2634 0.00000 295 7.3055 0.00000 296 7.3182 0.00000 297 7.3761 0.00000 298 7.4430 0.00000 299 7.4715 0.00000 300 7.5318 0.00000 301 7.5832 0.00000 302 7.7036 0.00000 303 7.7496 0.00000 304 7.7523 0.00000 305 7.7859 0.00000 306 7.7930 0.00000 307 7.8039 0.00000 308 7.8287 0.00000 309 7.8939 0.00000 310 7.9671 0.00000 311 8.0450 0.00000 312 8.0533 0.00000 313 8.0617 0.00000 314 8.1100 0.00000 315 8.1139 0.00000 316 8.1348 0.00000 317 8.1409 0.00000 318 8.2106 0.00000 319 8.2173 0.00000 320 8.2501 0.00000 321 8.2504 0.00000 322 8.2885 0.00000 323 8.2976 0.00000 324 8.3434 0.00000 325 8.4421 0.00000 326 8.4561 0.00000 327 8.4898 0.00000 328 8.5978 0.00000 329 8.6126 0.00000 330 8.6229 0.00000 331 8.6429 0.00000 332 8.6610 0.00000 333 8.6651 0.00000 334 8.6991 0.00000 335 8.7100 0.00000 336 8.7772 0.00000 337 8.7794 0.00000 338 8.8049 0.00000 339 8.8437 0.00000 340 8.8447 0.00000 341 8.9295 0.00000 342 8.9379 0.00000 343 9.0001 0.00000 344 9.0526 0.00000 345 9.0724 0.00000 346 9.1033 0.00000 347 9.1663 0.00000 348 9.1897 0.00000 349 9.2205 0.00000 350 9.2477 0.00000 351 9.2923 0.00000 352 9.3507 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.143 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.143 -2.155 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.734 0.000 -0.000 -16.488 0.000 -0.000 -0.001 -0.001 0.000 -16.738 0.001 0.000 -16.492 0.001 -0.002 -0.003 -0.000 0.001 -16.738 -0.000 0.001 -16.492 0.000 0.000 -16.488 0.000 -0.000 -16.239 0.000 -0.000 -0.001 -0.001 0.000 -16.492 0.001 0.000 -16.243 0.001 -0.002 -0.003 -0.000 0.001 -16.492 -0.000 0.001 -16.242 -0.000 -0.000 -0.003 -0.000 0.000 -0.002 -0.000 0.000 0.000 0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.002 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.013 -0.042 0.000 0.013 0.043 0.000 0.000 0.001 -0.001 0.001 -0.006 0.220 0.000 0.066 0.081 0.000 -0.058 -0.057 0.000 0.000 0.000 -0.001 -0.003 0.000 0.000 3.473 0.000 0.000 -1.430 0.000 0.000 0.043 0.003 0.000 0.000 0.000 -0.013 0.066 0.000 3.214 -0.018 0.000 -1.221 0.025 0.000 0.000 0.035 -0.010 -0.005 -0.042 0.081 0.000 -0.018 3.220 0.000 0.025 -1.222 0.000 0.000 -0.030 -0.015 0.006 0.000 0.000 -1.430 0.000 0.000 1.400 0.000 0.000 -0.033 -0.002 0.000 0.000 0.000 0.013 -0.058 0.000 -1.221 0.025 0.000 1.238 -0.032 0.000 0.000 -0.029 0.013 0.005 0.043 -0.057 0.000 0.025 -1.222 0.000 -0.032 1.234 0.000 0.000 0.024 0.014 -0.002 0.000 0.000 0.043 0.000 0.000 -0.033 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.035 -0.030 0.000 -0.029 0.024 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.001 0.000 -0.010 -0.015 0.000 0.013 0.014 0.000 0.000 0.002 0.003 -0.000 0.001 -0.003 0.000 -0.005 0.006 0.000 0.005 -0.002 0.000 0.000 -0.001 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2983663 Edisp (eV): -12.50816 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1155.27699 1155.27699 1155.27699 Ewald -5292.47138 -8071.46330 -7619.96908 0.00000 0.00000 394.02498 Hartree 5861.45616 3985.60504 4232.69325 0.00002 0.00000 348.90388 E(xc) -2509.21412 -2514.21967 -2512.18417 0.00016 0.00002 0.80359 Local -8834.27346 -4370.54418 -4959.36599 0.00162 0.00002 -758.45359 n-local -687.01469 -695.55060 -692.90280 -0.01303 0.00012 -2.45564 augment 156.53353 168.21998 160.20759 -0.00054 -0.00010 2.10558 Kinetic 10163.70433 10356.90930 10249.88088 0.06454 0.00387 14.72448 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.37130 -14.11030 -13.81128 -0.00000 0.00000 0.46235 ------------------------------------------------------------------------------------- Total 0.62607 0.12327 -0.17460 0.00000 0.00000 0.11563 in kB 0.67111 0.13213 -0.18716 0.00000 0.00000 0.12395 external pressure = 0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1494.65 direct lattice vectors reciprocal lattice vectors 19.625853320 0.000000000 -0.159844710 0.050991927 -0.062109902 0.004755080 9.812926660 8.050246104 -0.079922355 0.000000000 0.124219805 0.000000000 -0.882851568 0.000000000 9.467412236 0.000860931 0.000000000 0.105705767 length of vectors 19.626504245 12.692768790 9.508486806 0.080501102 0.124219805 0.105709273 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.139E+03 -.334E-06 0.632E+02 0.138E+03 0.859E-11 -.636E+02 0.104E+01 0.000E+00 0.359E+00 -.504E-02 -.451E-06 -.411E-02 0.139E+03 0.334E-06 -.632E+02 -.138E+03 -.132E-10 0.636E+02 -.104E+01 0.000E+00 -.359E+00 0.504E-02 0.451E-06 0.411E-02 -.143E+03 0.543E-06 0.829E+02 0.143E+03 0.956E-11 -.827E+02 0.712E+00 -.339E-20 -.238E+00 0.146E-02 0.526E-06 -.200E-02 0.143E+03 -.543E-06 -.829E+02 -.143E+03 0.675E-11 0.827E+02 -.712E+00 0.339E-20 0.238E+00 -.146E-02 -.526E-06 0.200E-02 -.251E+02 -.745E+02 -.710E+02 0.246E+02 0.739E+02 0.713E+02 0.455E+00 0.609E+00 -.244E+00 -.106E-02 -.668E-03 0.237E-02 0.251E+02 -.745E+02 0.710E+02 -.246E+02 0.739E+02 -.713E+02 -.455E+00 0.609E+00 0.244E+00 0.106E-02 -.667E-03 -.237E-02 0.251E+02 0.745E+02 0.710E+02 -.246E+02 -.739E+02 -.713E+02 -.455E+00 -.609E+00 0.244E+00 0.106E-02 0.668E-03 -.237E-02 -.251E+02 0.745E+02 -.710E+02 0.246E+02 -.739E+02 0.713E+02 0.455E+00 -.609E+00 -.244E+00 -.106E-02 0.667E-03 0.237E-02 -.521E-12 0.351E-13 -.233E-11 -.223E-11 0.126E-12 0.559E-12 -.517E-25 0.000E+00 0.000E+00 -.769E-12 -.580E-12 -.637E-14 0.409E-13 0.163E-13 -.190E-13 0.948E-12 -.913E-13 0.577E-12 -.646E-26 0.000E+00 0.000E+00 -.883E-12 -.141E-12 0.856E-13 -.182E-13 -.267E-13 -.821E-14 -.231E-11 -.291E-11 0.147E-11 -.620E-24 0.000E+00 0.000E+00 0.145E-12 -.489E-12 0.193E-12 -.537E-12 -.455E-12 0.197E-11 -.239E-11 0.270E-11 0.103E-11 -.310E-24 0.000E+00 -.827E-24 0.765E-12 -.412E-13 -.174E-12 0.338E+01 0.145E+01 0.244E+01 -.336E+01 -.113E+01 -.267E+01 -.420E-01 -.271E+00 0.248E+00 -.303E-04 0.118E-02 -.699E-03 -.338E+01 0.145E+01 -.244E+01 0.336E+01 -.113E+01 0.267E+01 0.420E-01 -.271E+00 -.248E+00 0.306E-04 0.118E-02 0.699E-03 -.338E+01 -.145E+01 -.244E+01 0.336E+01 0.113E+01 0.267E+01 0.420E-01 0.271E+00 -.248E+00 0.303E-04 -.118E-02 0.699E-03 0.338E+01 -.145E+01 0.244E+01 -.336E+01 0.113E+01 -.267E+01 -.420E-01 0.271E+00 0.248E+00 -.306E-04 -.118E-02 -.699E-03 -.506E+02 0.222E+01 -.711E+01 0.497E+02 -.435E+01 0.696E+01 0.115E+01 0.218E+01 0.188E+00 -.321E-03 0.847E-03 0.108E-03 0.506E+02 0.222E+01 0.711E+01 -.497E+02 -.435E+01 -.696E+01 -.115E+01 0.218E+01 -.188E+00 0.321E-03 0.847E-03 -.107E-03 0.506E+02 -.222E+01 0.711E+01 -.497E+02 0.435E+01 -.696E+01 -.115E+01 -.218E+01 -.188E+00 0.321E-03 -.847E-03 -.108E-03 -.506E+02 -.222E+01 -.711E+01 0.497E+02 0.435E+01 0.696E+01 0.115E+01 -.218E+01 0.188E+00 -.321E-03 -.847E-03 0.107E-03 0.502E+02 -.534E+01 0.133E+01 -.526E+02 0.697E+01 -.739E+00 0.249E+01 -.167E+01 -.591E+00 -.212E-02 0.141E-02 0.142E-02 -.502E+02 -.534E+01 -.133E+01 0.526E+02 0.697E+01 0.739E+00 -.249E+01 -.167E+01 0.591E+00 0.212E-02 0.142E-02 -.142E-02 -.502E+02 0.534E+01 -.133E+01 0.526E+02 -.697E+01 0.739E+00 -.249E+01 0.167E+01 0.591E+00 0.212E-02 -.141E-02 -.142E-02 0.502E+02 0.534E+01 0.133E+01 -.526E+02 -.697E+01 -.739E+00 0.249E+01 0.167E+01 -.591E+00 -.212E-02 -.142E-02 0.142E-02 -.562E+01 -.633E-07 -.522E+02 0.530E+01 -.549E-12 0.525E+02 0.291E+00 -.542E-19 -.288E+00 0.249E-02 0.581E-06 -.307E-02 0.562E+01 0.633E-07 0.522E+02 -.530E+01 0.264E-11 -.525E+02 -.291E+00 0.542E-19 0.288E+00 -.249E-02 -.581E-06 0.307E-02 0.992E+01 0.190E-05 0.481E+02 -.995E+01 0.111E-12 -.485E+02 -.650E-02 0.542E-19 0.438E+00 0.316E-02 0.258E-06 -.220E-02 -.992E+01 -.190E-05 -.481E+02 0.995E+01 0.546E-11 0.485E+02 0.650E-02 -.542E-19 -.438E+00 -.316E-02 -.258E-06 0.220E-02 0.217E+02 -.808E+02 0.319E+02 -.219E+02 0.810E+02 -.323E+02 0.236E+00 -.164E+00 0.444E+00 0.173E-03 -.387E-03 -.140E-02 -.217E+02 -.808E+02 -.319E+02 0.219E+02 0.810E+02 0.323E+02 -.236E+00 -.164E+00 -.444E+00 -.172E-03 -.387E-03 0.140E-02 -.217E+02 0.808E+02 -.319E+02 0.219E+02 -.810E+02 0.323E+02 -.236E+00 0.164E+00 -.444E+00 -.173E-03 0.387E-03 0.140E-02 0.217E+02 0.808E+02 0.319E+02 -.219E+02 -.810E+02 -.323E+02 0.236E+00 0.164E+00 0.444E+00 0.172E-03 0.387E-03 -.140E-02 0.248E+02 -.213E+03 0.111E+03 -.361E+02 0.248E+03 -.132E+03 0.113E+02 -.348E+02 0.213E+02 -.354E-02 0.441E-02 0.408E-02 -.248E+02 -.213E+03 -.111E+03 0.361E+02 0.248E+03 0.132E+03 -.113E+02 -.348E+02 -.213E+02 0.354E-02 0.441E-02 -.408E-02 -.248E+02 0.213E+03 -.111E+03 0.361E+02 -.248E+03 0.132E+03 -.113E+02 0.348E+02 -.213E+02 0.354E-02 -.441E-02 -.408E-02 0.248E+02 0.213E+03 0.111E+03 -.361E+02 -.248E+03 -.132E+03 0.113E+02 0.348E+02 0.213E+02 -.354E-02 -.441E-02 0.408E-02 0.124E+02 0.220E+03 0.109E+03 -.208E+02 -.256E+03 -.133E+03 0.841E+01 0.366E+02 0.234E+02 -.993E-03 -.971E-03 0.138E-02 -.124E+02 0.220E+03 -.109E+03 0.208E+02 -.256E+03 0.133E+03 -.841E+01 0.366E+02 -.234E+02 0.994E-03 -.971E-03 -.138E-02 -.124E+02 -.220E+03 -.109E+03 0.208E+02 0.256E+03 0.133E+03 -.841E+01 -.366E+02 -.234E+02 0.993E-03 0.971E-03 -.138E-02 0.124E+02 -.220E+03 0.109E+03 -.208E+02 0.256E+03 -.133E+03 0.841E+01 -.366E+02 0.234E+02 -.994E-03 0.971E-03 0.138E-02 0.331E+02 0.218E+02 -.231E+03 -.460E+02 -.246E+02 0.272E+03 0.129E+02 0.281E+01 -.407E+02 -.174E-02 0.140E-02 0.172E-02 -.331E+02 0.218E+02 0.231E+03 0.460E+02 -.246E+02 -.272E+03 -.129E+02 0.281E+01 0.407E+02 0.174E-02 0.140E-02 -.172E-02 -.331E+02 -.218E+02 0.231E+03 0.460E+02 0.246E+02 -.272E+03 -.129E+02 -.281E+01 0.407E+02 0.174E-02 -.140E-02 -.172E-02 0.331E+02 -.218E+02 -.231E+03 -.460E+02 0.246E+02 0.272E+03 0.129E+02 -.281E+01 -.407E+02 -.174E-02 -.140E-02 0.172E-02 -.104E+02 -.201E+03 0.971E+02 0.228E+01 0.235E+03 -.114E+03 0.819E+01 -.343E+02 0.165E+02 -.583E-03 0.638E-03 -.712E-02 0.104E+02 -.201E+03 -.971E+02 -.228E+01 0.235E+03 0.114E+03 -.819E+01 -.343E+02 -.165E+02 0.583E-03 0.638E-03 0.712E-02 0.104E+02 0.201E+03 -.971E+02 -.228E+01 -.235E+03 0.114E+03 -.819E+01 0.343E+02 -.165E+02 0.583E-03 -.638E-03 0.712E-02 -.104E+02 0.201E+03 0.971E+02 0.228E+01 -.235E+03 -.114E+03 0.819E+01 0.343E+02 0.165E+02 -.583E-03 -.638E-03 -.712E-02 0.128E+02 0.191E+03 0.992E+02 -.217E+02 -.224E+03 -.114E+03 0.889E+01 0.330E+02 0.152E+02 0.831E-03 0.481E-03 -.141E-02 -.128E+02 0.191E+03 -.992E+02 0.217E+02 -.224E+03 0.114E+03 -.889E+01 0.330E+02 -.152E+02 -.831E-03 0.481E-03 0.141E-02 -.128E+02 -.191E+03 -.992E+02 0.217E+02 0.224E+03 0.114E+03 -.889E+01 -.330E+02 -.152E+02 -.831E-03 -.481E-03 0.141E-02 0.128E+02 -.191E+03 0.992E+02 -.217E+02 0.224E+03 -.114E+03 0.889E+01 -.330E+02 0.152E+02 0.831E-03 -.481E-03 -.141E-02 0.253E+02 -.279E+02 -.205E+03 -.370E+02 0.322E+02 0.243E+03 0.116E+02 -.436E+01 -.380E+02 -.229E-02 0.283E-04 -.174E-02 -.253E+02 -.279E+02 0.205E+03 0.370E+02 0.322E+02 -.243E+03 -.116E+02 -.436E+01 0.380E+02 0.229E-02 0.280E-04 0.174E-02 -.253E+02 0.279E+02 0.205E+03 0.370E+02 -.322E+02 -.243E+03 -.116E+02 0.436E+01 0.380E+02 0.229E-02 -.283E-04 0.174E-02 0.253E+02 0.279E+02 -.205E+03 -.370E+02 -.322E+02 0.243E+03 0.116E+02 0.436E+01 -.380E+02 -.229E-02 -.280E-04 -.174E-02 -.244E+03 -.514E+02 -.766E+01 0.284E+03 0.584E+02 0.115E+02 -.399E+02 -.709E+01 -.387E+01 0.178E-02 0.364E-03 -.210E-02 0.244E+03 -.514E+02 0.766E+01 -.284E+03 0.584E+02 -.115E+02 0.399E+02 -.709E+01 0.387E+01 -.178E-02 0.365E-03 0.210E-02 0.244E+03 0.514E+02 0.766E+01 -.284E+03 -.584E+02 -.115E+02 0.399E+02 0.709E+01 0.387E+01 -.178E-02 -.364E-03 0.210E-02 -.244E+03 0.514E+02 -.766E+01 0.284E+03 -.584E+02 0.115E+02 -.399E+02 0.709E+01 -.387E+01 0.178E-02 -.365E-03 -.210E-02 -.275E+03 0.132E+02 0.121E+02 0.323E+03 -.145E+02 -.124E+02 -.472E+02 0.136E+01 0.377E+00 0.672E-03 0.111E-02 -.142E-02 0.275E+03 0.132E+02 -.121E+02 -.323E+03 -.145E+02 0.124E+02 0.472E+02 0.136E+01 -.377E+00 -.672E-03 0.111E-02 0.142E-02 0.275E+03 -.132E+02 -.121E+02 -.323E+03 0.145E+02 0.124E+02 0.472E+02 -.136E+01 -.377E+00 -.672E-03 -.111E-02 0.142E-02 -.275E+03 -.132E+02 0.121E+02 0.323E+03 0.145E+02 -.124E+02 -.472E+02 -.136E+01 0.377E+00 0.672E-03 -.111E-02 -.142E-02 0.127E+02 0.386E-05 -.106E+03 -.386E+02 -.313E-11 0.798E+02 0.259E+02 0.000E+00 0.263E+02 0.683E-02 0.759E-07 -.182E-01 -.127E+02 -.386E-05 0.106E+03 0.386E+02 0.381E-11 -.798E+02 -.259E+02 0.000E+00 -.263E+02 -.683E-02 -.759E-07 0.182E-01 0.727E+01 0.712E-05 -.109E+03 -.140E+02 -.120E-11 0.761E+02 0.664E+01 0.271E-19 0.331E+02 0.137E-01 -.405E-07 -.609E-02 -.727E+01 -.712E-05 0.109E+03 0.140E+02 0.197E-11 -.761E+02 -.664E+01 -.271E-19 -.331E+02 -.137E-01 0.405E-07 0.609E-02 0.205E+02 0.584E+02 -.750E+01 -.241E+02 -.244E+02 0.526E+00 0.376E+01 -.341E+02 0.712E+01 0.763E-04 -.218E-03 -.282E-02 -.205E+02 0.584E+02 0.750E+01 0.241E+02 -.244E+02 -.526E+00 -.376E+01 -.341E+02 -.712E+01 -.761E-04 -.219E-03 0.282E-02 -.205E+02 -.584E+02 0.750E+01 0.241E+02 0.244E+02 -.526E+00 -.376E+01 0.341E+02 -.712E+01 -.763E-04 0.218E-03 0.282E-02 0.205E+02 -.584E+02 -.750E+01 -.241E+02 0.244E+02 0.526E+00 0.376E+01 0.341E+02 0.712E+01 0.761E-04 0.219E-03 -.282E-02 0.130E+02 -.102E+03 0.161E+03 -.443E+02 0.910E+02 -.184E+03 0.312E+02 0.111E+02 0.234E+02 0.755E-02 0.106E-02 0.297E-02 -.130E+02 -.102E+03 -.161E+03 0.443E+02 0.910E+02 0.184E+03 -.312E+02 0.111E+02 -.234E+02 -.755E-02 0.106E-02 -.297E-02 -.130E+02 0.102E+03 -.161E+03 0.443E+02 -.910E+02 0.184E+03 -.312E+02 -.111E+02 -.234E+02 -.755E-02 -.106E-02 -.297E-02 0.130E+02 0.102E+03 0.161E+03 -.443E+02 -.910E+02 -.184E+03 0.312E+02 -.111E+02 0.234E+02 0.755E-02 -.106E-02 0.297E-02 -.136E+02 0.661E+02 0.114E+03 -.609E+01 -.364E+02 -.128E+03 0.197E+02 -.297E+02 0.139E+02 0.369E-02 0.536E-02 -.192E-02 0.136E+02 0.661E+02 -.114E+03 0.609E+01 -.364E+02 0.128E+03 -.197E+02 -.297E+02 -.139E+02 -.369E-02 0.536E-02 0.192E-02 0.136E+02 -.661E+02 -.114E+03 0.609E+01 0.364E+02 0.128E+03 -.197E+02 0.297E+02 -.139E+02 -.369E-02 -.536E-02 0.192E-02 -.136E+02 -.661E+02 0.114E+03 -.609E+01 0.364E+02 -.128E+03 0.197E+02 0.297E+02 0.139E+02 0.369E-02 -.536E-02 -.192E-02 -.213E+02 0.297E+02 -.341E+02 0.406E+02 -.694E+01 0.477E+02 -.191E+02 -.229E+02 -.137E+02 0.760E-03 0.573E-02 -.293E-02 0.213E+02 0.297E+02 0.341E+02 -.406E+02 -.694E+01 -.477E+02 0.191E+02 -.229E+02 0.137E+02 -.760E-03 0.573E-02 0.293E-02 0.213E+02 -.297E+02 0.341E+02 -.406E+02 0.694E+01 -.477E+02 0.191E+02 0.229E+02 0.137E+02 -.760E-03 -.573E-02 0.293E-02 -.213E+02 -.297E+02 -.341E+02 0.406E+02 0.694E+01 0.477E+02 -.191E+02 0.229E+02 -.137E+02 0.760E-03 -.573E-02 -.293E-02 0.352E+02 0.193E-04 -.583E+02 -.628E+02 -.304E-11 0.355E+02 0.276E+02 0.000E+00 0.227E+02 0.149E-02 -.399E-06 0.332E-02 -.352E+02 -.193E-04 0.583E+02 0.628E+02 0.463E-11 -.355E+02 -.276E+02 0.000E+00 -.227E+02 -.149E-02 0.399E-06 -.332E-02 -.722E+02 0.264E-06 -.927E+01 0.797E+02 0.538E-12 0.817E+01 -.759E+01 -.169E-20 0.114E+01 0.494E-03 0.415E-07 -.113E-02 0.722E+02 -.264E-06 0.927E+01 -.797E+02 -.789E-12 -.817E+01 0.759E+01 0.169E-20 -.114E+01 -.494E-03 -.415E-07 0.113E-02 0.296E+01 0.221E-06 -.957E+02 -.359E+01 -.114E-11 0.104E+03 0.573E+00 0.169E-20 -.809E+01 0.229E-03 0.421E-08 0.539E-03 -.296E+01 -.221E-06 0.957E+02 0.359E+01 -.544E-12 -.104E+03 -.573E+00 -.169E-20 0.809E+01 -.229E-03 -.421E-08 -.539E-03 -.539E+02 0.347E-05 -.340E+02 0.608E+02 -.726E-12 0.365E+02 -.682E+01 0.000E+00 -.243E+01 -.447E-03 -.672E-07 -.547E-03 0.539E+02 -.347E-05 0.340E+02 -.608E+02 0.872E-12 -.365E+02 0.682E+01 0.000E+00 0.243E+01 0.447E-03 0.672E-07 0.547E-03 0.444E+02 0.801E-06 -.931E+02 -.490E+02 -.971E-12 0.100E+03 0.458E+01 0.000E+00 -.701E+01 -.242E-03 -.988E-08 0.553E-03 -.444E+02 -.801E-06 0.931E+02 0.490E+02 0.116E-11 -.100E+03 -.458E+01 0.000E+00 0.701E+01 0.242E-03 0.988E-08 -.553E-03 -.357E+02 0.316E+02 -.458E+02 0.399E+02 -.338E+02 0.505E+02 -.430E+01 0.223E+01 -.481E+01 0.414E-03 -.334E-03 0.672E-03 0.357E+02 0.316E+02 0.458E+02 -.399E+02 -.338E+02 -.505E+02 0.430E+01 0.223E+01 0.481E+01 -.414E-03 -.334E-03 -.672E-03 0.357E+02 -.316E+02 0.458E+02 -.399E+02 0.338E+02 -.505E+02 0.430E+01 -.223E+01 0.481E+01 -.414E-03 0.334E-03 -.672E-03 -.357E+02 -.316E+02 -.458E+02 0.399E+02 0.338E+02 0.505E+02 -.430E+01 -.223E+01 -.481E+01 0.414E-03 0.334E-03 0.672E-03 0.427E+02 0.662E+02 0.214E+02 -.472E+02 -.723E+02 -.238E+02 0.447E+01 0.605E+01 0.233E+01 0.183E-03 0.806E-05 0.192E-03 -.427E+02 0.662E+02 -.214E+02 0.472E+02 -.723E+02 0.238E+02 -.447E+01 0.605E+01 -.233E+01 -.183E-03 0.801E-05 -.192E-03 -.427E+02 -.662E+02 -.214E+02 0.472E+02 0.723E+02 0.238E+02 -.447E+01 -.605E+01 -.233E+01 -.183E-03 -.806E-05 -.192E-03 0.427E+02 -.662E+02 0.214E+02 -.472E+02 0.723E+02 -.238E+02 0.447E+01 -.605E+01 0.233E+01 0.183E-03 -.801E-05 0.192E-03 -.672E+02 -.204E+02 0.377E+02 0.747E+02 0.204E+02 -.403E+02 -.737E+01 0.123E-01 0.246E+01 -.520E-03 0.945E-04 0.371E-03 0.672E+02 -.204E+02 -.377E+02 -.747E+02 0.204E+02 0.403E+02 0.737E+01 0.123E-01 -.246E+01 0.520E-03 0.945E-04 -.371E-03 0.672E+02 0.204E+02 -.377E+02 -.747E+02 -.204E+02 0.403E+02 0.737E+01 -.123E-01 -.246E+01 0.520E-03 -.945E-04 -.371E-03 -.672E+02 0.204E+02 0.377E+02 0.747E+02 -.204E+02 -.403E+02 -.737E+01 -.123E-01 0.246E+01 -.520E-03 -.945E-04 0.371E-03 -.648E+01 -.488E+02 -.252E+02 0.645E+01 0.530E+02 0.321E+02 0.935E-01 -.414E+01 -.689E+01 0.608E-03 -.667E-03 -.701E-03 0.648E+01 -.488E+02 0.252E+02 -.645E+01 0.530E+02 -.321E+02 -.935E-01 -.414E+01 0.689E+01 -.608E-03 -.667E-03 0.701E-03 0.648E+01 0.488E+02 0.252E+02 -.645E+01 -.530E+02 -.321E+02 -.935E-01 0.414E+01 0.689E+01 -.608E-03 0.667E-03 0.701E-03 -.648E+01 0.488E+02 -.252E+02 0.645E+01 -.530E+02 0.321E+02 0.935E-01 0.414E+01 -.689E+01 0.608E-03 0.667E-03 -.701E-03 -.629E+02 0.398E+02 0.437E+02 0.694E+02 -.428E+02 -.473E+02 -.659E+01 0.297E+01 0.360E+01 0.562E-03 0.316E-03 0.146E-03 0.629E+02 0.398E+02 -.437E+02 -.694E+02 -.428E+02 0.473E+02 0.659E+01 0.297E+01 -.360E+01 -.562E-03 0.316E-03 -.146E-03 0.629E+02 -.398E+02 -.437E+02 -.694E+02 0.428E+02 0.473E+02 0.659E+01 -.297E+01 -.360E+01 -.562E-03 -.316E-03 -.146E-03 -.629E+02 -.398E+02 0.437E+02 0.694E+02 0.428E+02 -.473E+02 -.659E+01 -.297E+01 0.360E+01 0.562E-03 -.316E-03 0.146E-03 0.113E+02 0.547E+02 -.262E+02 -.136E+02 -.599E+02 0.320E+02 0.236E+01 0.522E+01 -.585E+01 0.313E-03 0.198E-03 0.831E-03 -.113E+02 0.547E+02 0.262E+02 0.136E+02 -.599E+02 -.320E+02 -.236E+01 0.522E+01 0.585E+01 -.313E-03 0.198E-03 -.831E-03 -.113E+02 -.547E+02 0.262E+02 0.136E+02 0.599E+02 -.320E+02 -.236E+01 -.522E+01 0.585E+01 -.313E-03 -.198E-03 -.831E-03 0.113E+02 -.547E+02 -.262E+02 -.136E+02 0.599E+02 0.320E+02 0.236E+01 -.522E+01 -.585E+01 0.313E-03 -.198E-03 0.831E-03 -.682E+01 0.791E+02 -.305E+01 0.784E+01 -.866E+02 0.240E+01 -.107E+01 0.761E+01 0.642E+00 0.348E-03 -.244E-03 -.323E-03 0.682E+01 0.791E+02 0.305E+01 -.784E+01 -.866E+02 -.240E+01 0.107E+01 0.761E+01 -.642E+00 -.348E-03 -.245E-03 0.323E-03 0.682E+01 -.791E+02 0.305E+01 -.784E+01 0.866E+02 -.240E+01 0.107E+01 -.761E+01 -.642E+00 -.348E-03 0.244E-03 0.323E-03 -.682E+01 -.791E+02 -.305E+01 0.784E+01 0.866E+02 0.240E+01 -.107E+01 -.761E+01 0.642E+00 0.348E-03 0.245E-03 -.323E-03 0.424E+02 -.939E+01 0.195E+02 -.491E+02 0.110E+02 -.233E+02 0.658E+01 -.157E+01 0.386E+01 -.315E-04 0.605E-03 -.451E-03 -.424E+02 -.939E+01 -.195E+02 0.491E+02 0.110E+02 0.233E+02 -.658E+01 -.157E+01 -.386E+01 0.316E-04 0.605E-03 0.451E-03 -.424E+02 0.939E+01 -.195E+02 0.491E+02 -.110E+02 0.233E+02 -.658E+01 0.157E+01 -.386E+01 0.315E-04 -.605E-03 0.451E-03 0.424E+02 0.939E+01 0.195E+02 -.491E+02 -.110E+02 -.233E+02 0.658E+01 0.157E+01 0.386E+01 -.316E-04 -.605E-03 -.451E-03 -.578E+02 0.471E-05 0.141E+02 0.648E+02 0.211E-12 -.165E+02 -.702E+01 -.169E-20 0.240E+01 0.296E-03 -.505E-07 0.336E-03 0.578E+02 -.471E-05 -.141E+02 -.648E+02 0.146E-12 0.165E+02 0.702E+01 0.169E-20 -.240E+01 -.296E-03 0.505E-07 -.336E-03 0.140E+02 0.574E-06 -.805E+02 -.144E+02 -.730E-12 0.887E+02 0.459E+00 0.106E-21 -.813E+01 0.157E-03 -.496E-07 0.684E-03 -.140E+02 -.574E-06 0.805E+02 0.144E+02 0.110E-11 -.887E+02 -.459E+00 -.106E-21 0.813E+01 -.157E-03 0.496E-07 -.684E-03 ----------------------------------------------------------------------------------------------- -.669E-10 -.146E-09 -.308E-10 -.272E-12 0.158E-14 0.000E+00 -.107E-13 0.107E-13 -.178E-13 -.109E-10 -.465E-11 0.168E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24526 0.00000 3.89262 0.050833 -0.000000 -0.015288 5.49775 0.00000 5.41495 -0.050833 -0.000000 0.015288 2.91335 0.00000 8.71361 0.024484 -0.000000 -0.038873 15.82965 0.00000 0.59396 -0.024484 -0.000000 0.038873 22.70935 4.98643 7.79413 -0.025915 -0.006704 0.005877 15.65951 4.98643 1.35359 0.025915 -0.006704 -0.005877 5.84658 3.06381 1.43351 0.025915 0.006704 -0.005877 12.89642 3.06381 7.87406 -0.025915 0.006704 0.005877 9.37150 0.00000 4.65378 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.46504 4.02512 4.69374 0.000000 -0.000000 -0.000000 14.27796 4.02512 4.61382 0.000000 -0.000000 -0.000000 19.40930 4.00302 2.19539 -0.014362 0.028023 0.009231 18.95956 4.00302 6.95233 0.014362 0.028023 -0.009231 9.14663 4.04723 7.03225 0.014362 -0.028023 -0.009231 9.59637 4.04723 2.27531 -0.014362 -0.028023 0.009231 21.06497 5.31332 4.71738 0.240458 0.051333 0.049516 17.30389 5.31332 4.43035 -0.240458 0.051333 -0.049516 7.49096 2.73692 4.51027 -0.240458 -0.051333 -0.049516 11.25204 2.73692 4.79730 0.240458 -0.051333 0.049516 16.81184 2.72067 9.17442 0.070975 -0.050053 0.006622 21.55701 2.72067 -0.02670 -0.070975 -0.050053 -0.006622 11.74409 5.32958 0.05322 -0.070975 0.050053 -0.006622 6.99892 5.32958 9.25435 0.070975 0.050053 0.006622 3.90440 0.00000 2.50035 -0.023933 -0.000000 -0.007887 14.83860 0.00000 6.80721 0.023933 -0.000000 0.007887 2.12650 0.00000 5.59230 -0.014959 -0.000000 -0.022462 16.61650 0.00000 3.71527 0.014959 -0.000000 0.022462 23.09137 6.26908 1.12128 -0.017976 -0.012410 0.018122 15.27749 6.26908 8.02644 0.017976 -0.012410 -0.018122 5.46456 1.78117 8.10636 0.017976 0.012410 -0.018122 13.27844 1.78117 1.20121 -0.017976 0.012410 0.018122 20.18600 3.79522 8.55095 -0.046495 0.054100 -0.101763 18.18286 3.79522 0.59677 0.046495 0.054100 0.101763 8.36993 4.25502 0.67669 0.046495 -0.054100 0.101763 10.37307 4.25502 8.63087 -0.046495 -0.054100 -0.101763 20.66955 4.22183 3.81385 -0.009566 0.032171 0.080278 17.69931 4.22183 5.33387 0.009566 0.032171 -0.080278 7.88638 3.82841 5.41379 0.009566 -0.032171 -0.080278 10.85662 3.82841 3.89377 -0.009566 -0.032171 0.080278 20.50807 5.09523 6.07130 -0.030144 0.048987 -0.090557 17.86078 5.09523 3.07643 0.030144 0.048987 0.090557 8.04786 2.95501 3.15635 0.030144 -0.048987 0.090557 10.69514 2.95501 6.15122 -0.030144 -0.048987 -0.090557 20.61303 6.63538 4.16457 -0.027658 -0.063221 0.031657 17.75583 6.63538 4.98315 0.027658 -0.063221 -0.031657 7.94290 1.41486 5.06307 0.027658 0.063221 -0.031657 10.80010 1.41486 4.24450 -0.027658 0.063221 0.031657 20.15689 1.38848 8.96521 -0.034906 0.077705 -0.020061 18.21197 1.38848 0.18251 0.034906 0.077705 0.020061 8.39904 6.66177 0.26244 0.034906 -0.077705 0.020061 10.34396 6.66177 9.04513 -0.034906 -0.077705 -0.020061 21.04829 2.98114 1.35652 -0.039390 -0.079171 0.025624 17.32057 2.98114 7.79120 0.039390 -0.079171 -0.025624 7.50764 5.06910 7.87112 0.039390 0.079171 -0.025624 11.23536 5.06910 1.43644 -0.039390 0.079171 0.025624 22.55586 5.40355 4.81678 -0.085785 -0.029182 -0.027798 15.81300 5.40355 4.33095 0.085785 -0.029182 0.027798 6.00007 2.64670 4.41087 0.085785 0.029182 0.027798 12.74293 2.64670 4.89670 -0.085785 0.029182 -0.027798 3.39942 2.67410 0.11828 0.059622 -0.003501 0.039747 15.34358 2.67410 9.18929 -0.059622 -0.003501 -0.039747 25.15651 5.37614 9.10937 -0.059622 0.003501 -0.039747 13.21235 5.37614 0.03835 0.059622 0.003501 0.039747 0.81660 0.00000 2.14886 -0.004169 -0.000000 0.118950 17.92640 0.00000 7.15871 0.004169 -0.000000 -0.118950 9.84679 0.00000 6.64214 -0.023426 -0.000000 0.046065 8.89621 0.00000 2.66543 0.023426 -0.000000 -0.046065 3.54140 2.81323 6.11437 0.112264 -0.142669 0.110381 15.20161 2.81323 3.19320 -0.112264 -0.142669 -0.110381 25.01453 5.23701 3.11327 -0.112264 0.142669 -0.110381 13.35432 5.23701 6.03445 0.112264 0.142669 0.110381 20.09022 5.82248 1.49647 -0.079852 0.047259 -0.055381 18.27864 5.82248 7.65125 0.079852 0.047259 0.055381 8.46571 2.22777 7.73117 0.079852 -0.047259 0.055381 10.27729 2.22777 1.57639 -0.079852 -0.047259 -0.055381 19.48094 2.16531 6.17083 0.028748 -0.074130 -0.031217 18.88791 2.16531 2.97689 -0.028748 -0.074130 0.031217 9.07499 5.88494 3.05681 -0.028748 0.074130 0.031217 9.66801 5.88494 6.25075 0.028748 0.074130 -0.031217 3.55564 2.97800 3.19611 0.070711 -0.076978 0.018432 15.18737 2.97800 6.11146 -0.070711 -0.076978 -0.018432 25.00029 5.07224 6.03154 -0.070711 0.076978 -0.018432 13.36856 5.07224 3.11619 0.070711 0.076978 0.018432 12.09063 0.00000 7.89898 -0.012105 -0.000000 -0.014446 6.65237 0.00000 1.40859 0.012105 -0.000000 0.014446 1.80121 0.00000 2.01470 -0.107300 -0.000000 -0.014147 16.94180 0.00000 7.29287 0.107300 -0.000000 0.014147 0.75145 0.00000 3.13034 -0.062200 -0.000000 -0.182226 17.99155 0.00000 6.17722 0.062200 -0.000000 0.182226 10.78455 0.00000 6.99362 0.070085 -0.000000 0.079566 7.95846 0.00000 2.31395 -0.070085 -0.000000 -0.079566 9.31618 0.00000 7.45860 -0.041772 -0.000000 -0.084076 9.42682 0.00000 1.84897 0.041772 -0.000000 0.084076 4.17347 2.45706 6.82153 -0.106476 0.073793 -0.140475 14.56953 2.45706 2.48603 0.106476 0.073793 0.140475 24.38246 5.59319 2.40611 0.106476 -0.073793 0.140475 13.98640 5.59319 6.74161 -0.106476 -0.073793 -0.140475 2.99426 2.04266 5.83237 0.034874 -0.001621 -0.000481 15.74874 2.04266 3.47520 -0.034874 -0.001621 0.000481 25.56166 6.00759 3.39528 -0.034874 0.001621 0.000481 12.80719 6.00759 5.75245 0.034874 0.001621 -0.000481 21.03645 5.82729 1.20758 0.067576 -0.018958 -0.056927 17.33241 5.82729 7.94014 -0.067576 -0.018958 0.056927 7.51948 2.22296 8.02006 -0.067576 0.018958 0.056927 11.22352 2.22296 1.28750 0.067576 0.018958 -0.056927 20.10249 6.32914 2.33970 0.075835 -0.027003 0.054035 18.26637 6.32914 6.80802 -0.075835 -0.027003 -0.054035 8.45344 1.72110 6.88794 -0.075835 0.027003 -0.054035 10.28956 1.72110 2.41962 0.075835 0.027003 0.054035 20.28815 1.79326 5.75272 -0.122650 0.060885 0.062162 18.08071 1.79326 3.39500 0.122650 0.060885 -0.062162 8.26778 6.25699 3.47493 0.122650 -0.060885 -0.062162 10.47522 6.25699 5.83264 -0.122650 -0.060885 0.062162 19.22045 1.52608 6.86687 0.047397 0.004749 -0.063811 19.14841 1.52608 2.28085 -0.047397 0.004749 0.063811 9.33548 6.52417 2.36077 -0.047397 -0.004749 0.063811 9.40752 6.52417 6.94679 0.047397 -0.004749 -0.063811 3.68434 2.00049 3.10652 -0.022472 0.095728 0.005031 15.05866 2.00049 6.20105 0.022472 0.095728 -0.005031 24.87159 6.04976 6.12113 0.022472 -0.095728 -0.005031 13.49727 6.04976 3.02659 -0.022472 -0.095728 0.005031 22.34325 3.16225 2.54110 -0.022493 0.014562 0.002173 16.02561 3.16225 6.60663 0.022493 0.014562 -0.002173 6.21268 4.88799 6.68655 0.022493 -0.014562 -0.002173 12.53032 4.88799 2.62102 -0.022493 -0.014562 0.002173 13.03932 0.00000 7.60493 0.014289 -0.000000 0.027865 5.70369 0.00000 1.70264 -0.014289 -0.000000 -0.027865 12.06071 0.00000 8.87926 0.011358 -0.000000 0.018915 6.68229 0.00000 0.42831 -0.011358 -0.000000 -0.018915 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5335869514 eV energy without entropy= -688.5335869514 energy(sigma->0) = -688.53358695 d Force = 0.3652292E-02[ 0.341E-03, 0.696E-02] d Energy = 0.3707198E-02-0.549E-04 d Force = 0.3200098E+00[ 0.341E+00, 0.299E+00] d Ewald = 0.3502152E+01-0.318E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4760014E-02 (-0.5843859E+00) number of electron 559.9999960 magnetization augmentation part 35.1360792 magnetization free energy = -0.676020662279E+03 energy without entropy= -0.676020662279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1053949E-01 (-0.1226047E-01) number of electron 559.9999960 magnetization augmentation part 35.1463491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9712 0.9712 free energy = -0.676031201770E+03 energy without entropy= -0.676031201770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7167578E-03 (-0.2343706E-03) number of electron 559.9999960 magnetization augmentation part 35.1494553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5096 1.0336 1.9857 free energy = -0.676030485012E+03 energy without entropy= -0.676030485012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1050956E-03 (-0.1591068E-03) number of electron 559.9999960 magnetization augmentation part 35.1485056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4330 2.2339 1.0325 1.0325 free energy = -0.676030379916E+03 energy without entropy= -0.676030379916E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.9953699E-05 (-0.2930539E-04) number of electron 559.9999960 magnetization augmentation part 35.1476576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3698 2.4080 0.8095 1.1309 1.1309 free energy = -0.676030389870E+03 energy without entropy= -0.676030389870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3813795E-05 (-0.4757883E-05) number of electron 559.9999960 magnetization augmentation part 35.1476576 magnetization free energy = -0.676030393684E+03 energy without entropy= -0.676030393684E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3034 2 -35.3034 3 -35.0335 4 -35.0335 5 -34.8385 6 -34.8385 7 -34.8385 8 -34.8385 9 -38.8857 10 -39.5214 11 -38.8185 12 -38.8185 13 -38.7644 14 -38.7644 15 -38.7644 16 -38.7644 17 -94.9333 18 -94.9333 19 -94.9333 20 -94.9333 21 -94.7548 22 -94.7548 23 -94.7548 24 -94.7548 25 -93.8606 26 -93.8606 27 -93.5217 28 -93.5217 29 -93.1656 30 -93.1656 31 -93.1656 32 -93.1656 33 -74.3061 34 -74.3061 35 -74.3061 36 -74.3061 37 -74.4004 38 -74.4004 39 -74.4004 40 -74.4004 41 -74.4485 42 -74.4485 43 -74.4485 44 -74.4485 45 -74.6170 46 -74.6170 47 -74.6170 48 -74.6170 49 -74.4961 50 -74.4961 51 -74.4961 52 -74.4961 53 -74.4154 54 -74.4154 55 -74.4154 56 -74.4154 57 -74.5016 58 -74.5016 59 -74.5016 60 -74.5016 61 -74.0798 62 -74.0798 63 -74.0798 64 -74.0798 65 -75.5071 66 -75.5071 67 -74.8424 68 -74.8424 69 -75.0472 70 -75.0472 71 -75.0472 72 -75.0472 73 -74.6267 74 -74.6267 75 -74.6267 76 -74.6267 77 -75.0352 78 -75.0352 79 -75.0352 80 -75.0352 81 -74.8897 82 -74.8897 83 -74.8897 84 -74.8897 85 -74.9512 86 -74.9512 87 -38.7773 88 -38.7773 89 -39.2360 90 -39.2360 91 -37.9062 92 -37.9062 93 -38.9339 94 -38.9339 95 -38.0933 96 -38.0933 97 -38.0933 98 -38.0933 99 -38.6720 100 -38.6720 101 -38.6720 102 -38.6720 103 -38.0007 104 -38.0006 105 -38.0007 106 -38.0006 107 -38.3451 108 -38.3451 109 -38.3451 110 -38.3451 111 -38.6543 112 -38.6544 113 -38.6543 114 -38.6544 115 -38.7347 116 -38.7347 117 -38.7347 118 -38.7347 119 -38.4458 120 -38.4458 121 -38.4458 122 -38.4458 123 -38.1153 124 -38.1153 125 -38.1153 126 -38.1153 127 -38.4246 128 -38.4246 129 -38.6107 130 -38.6107 E-fermi : -0.1371 XC(G=0): -8.6427 alpha+bet : -7.8850 Fermi energy: -0.1370854007 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0272 2.00000 2 -28.0272 2.00000 3 -27.7723 2.00000 4 -27.7723 2.00000 5 -27.5743 2.00000 6 -27.5743 2.00000 7 -27.5678 2.00000 8 -27.5677 2.00000 9 -23.3877 2.00000 10 -23.3781 2.00000 11 -23.3173 2.00000 12 -23.3145 2.00000 13 -23.1936 2.00000 14 -23.1854 2.00000 15 -23.1320 2.00000 16 -23.1255 2.00000 17 -20.2176 2.00000 18 -20.2040 2.00000 19 -19.8873 2.00000 20 -19.8692 2.00000 21 -19.7588 2.00000 22 -19.7579 2.00000 23 -19.7553 2.00000 24 -19.7345 2.00000 25 -19.6839 2.00000 26 -19.6791 2.00000 27 -19.6489 2.00000 28 -19.6481 2.00000 29 -19.5880 2.00000 30 -19.5828 2.00000 31 -19.5270 2.00000 32 -19.5212 2.00000 33 -19.5175 2.00000 34 -19.5066 2.00000 35 -19.4685 2.00000 36 -19.4348 2.00000 37 -19.2721 2.00000 38 -19.2566 2.00000 39 -19.2049 2.00000 40 -19.2001 2.00000 41 -19.1569 2.00000 42 -19.1551 2.00000 43 -19.1205 2.00000 44 -19.1102 2.00000 45 -19.1030 2.00000 46 -19.1019 2.00000 47 -19.0738 2.00000 48 -19.0368 2.00000 49 -19.0363 2.00000 50 -19.0082 2.00000 51 -19.0076 2.00000 52 -18.9924 2.00000 53 -18.9647 2.00000 54 -18.9598 2.00000 55 -18.9318 2.00000 56 -18.9252 2.00000 57 -18.8998 2.00000 58 -18.8952 2.00000 59 -18.8852 2.00000 60 -18.8591 2.00000 61 -18.8265 2.00000 62 -18.8046 2.00000 63 -13.5458 2.00000 64 -13.5443 2.00000 65 -13.0681 2.00000 66 -13.0680 2.00000 67 -12.9323 2.00000 68 -12.9301 2.00000 69 -12.7961 2.00000 70 -12.7944 2.00000 71 -11.5537 2.00000 72 -11.5534 2.00000 73 -11.5245 2.00000 74 -11.5224 2.00000 75 -11.5056 2.00000 76 -11.5055 2.00000 77 -11.3166 2.00000 78 -11.3160 2.00000 79 -11.2755 2.00000 80 -11.2714 2.00000 81 -11.2631 2.00000 82 -11.2618 2.00000 83 -11.1655 2.00000 84 -11.1576 2.00000 85 -11.1262 2.00000 86 -11.1195 2.00000 87 -11.0925 2.00000 88 -11.0904 2.00000 89 -11.0735 2.00000 90 -11.0729 2.00000 91 -11.0705 2.00000 92 -11.0695 2.00000 93 -11.0551 2.00000 94 -11.0549 2.00000 95 -9.4770 2.00000 96 -9.2898 2.00000 97 -9.2457 2.00000 98 -9.1702 2.00000 99 -9.0597 2.00000 100 -8.8822 2.00000 101 -8.8462 2.00000 102 -8.7089 2.00000 103 -8.0839 2.00000 104 -8.0450 2.00000 105 -7.7658 2.00000 106 -7.7551 2.00000 107 -7.7391 2.00000 108 -7.6990 2.00000 109 -7.6647 2.00000 110 -7.6390 2.00000 111 -7.5766 2.00000 112 -7.5304 2.00000 113 -7.4951 2.00000 114 -7.4729 2.00000 115 -7.4681 2.00000 116 -7.4518 2.00000 117 -7.4139 2.00000 118 -7.3889 2.00000 119 -7.3335 2.00000 120 -7.3307 2.00000 121 -7.2535 2.00000 122 -7.2116 2.00000 123 -7.1086 2.00000 124 -7.0010 2.00000 125 -6.9879 2.00000 126 -6.9794 2.00000 127 -6.9606 2.00000 128 -6.8872 2.00000 129 -6.8098 2.00000 130 -6.7495 2.00000 131 -6.6132 2.00000 132 -6.5987 2.00000 133 -6.5880 2.00000 134 -6.5737 2.00000 135 -6.5315 2.00000 136 -6.4855 2.00000 137 -6.4335 2.00000 138 -6.3552 2.00000 139 -6.3289 2.00000 140 -6.2533 2.00000 141 -6.2350 2.00000 142 -6.2044 2.00000 143 -6.1185 2.00000 144 -6.1093 2.00000 145 -6.0056 2.00000 146 -5.9839 2.00000 147 -5.8059 2.00000 148 -5.7657 2.00000 149 -5.4043 2.00000 150 -5.3547 2.00000 151 -5.2929 2.00000 152 -5.2772 2.00000 153 -5.2697 2.00000 154 -5.1962 2.00000 155 -4.9430 2.00000 156 -4.8499 2.00000 157 -4.8484 2.00000 158 -4.6639 2.00000 159 -4.6332 2.00000 160 -4.6157 2.00000 161 -4.5621 2.00000 162 -4.4320 2.00000 163 -4.4213 2.00000 164 -4.3725 2.00000 165 -4.2721 2.00000 166 -4.2691 2.00000 167 -4.0962 2.00000 168 -4.0702 2.00000 169 -3.7839 2.00000 170 -3.6778 2.00000 171 -3.6531 2.00000 172 -3.6302 2.00000 173 -3.5246 2.00000 174 -3.4978 2.00000 175 -3.4943 2.00000 176 -3.4644 2.00000 177 -3.4620 2.00000 178 -3.4411 2.00000 179 -3.4013 2.00000 180 -3.4001 2.00000 181 -3.3962 2.00000 182 -3.3295 2.00000 183 -3.2673 2.00000 184 -3.2629 2.00000 185 -3.2443 2.00000 186 -3.2075 2.00000 187 -3.1800 2.00000 188 -3.1153 2.00000 189 -3.1084 2.00000 190 -3.0685 2.00000 191 -3.0505 2.00000 192 -3.0008 2.00000 193 -2.9886 2.00000 194 -2.9675 2.00000 195 -2.9489 2.00000 196 -2.9093 2.00000 197 -2.8708 2.00000 198 -2.8395 2.00000 199 -2.8054 2.00000 200 -2.7671 2.00000 201 -2.7526 2.00000 202 -2.6646 2.00000 203 -2.6198 2.00000 204 -2.6094 2.00000 205 -2.5927 2.00000 206 -2.5557 2.00000 207 -2.5473 2.00000 208 -2.4890 2.00000 209 -2.4605 2.00000 210 -2.4128 2.00000 211 -2.3560 2.00000 212 -2.3142 2.00000 213 -2.2829 2.00000 214 -2.2457 2.00000 215 -2.1669 2.00000 216 -2.1490 2.00000 217 -2.0843 2.00000 218 -2.0650 2.00000 219 -2.0107 2.00000 220 -1.9515 2.00000 221 -1.9197 2.00000 222 -1.8915 2.00000 223 -1.8221 2.00000 224 -1.7944 2.00000 225 -1.7893 2.00000 226 -1.7691 2.00000 227 -1.7594 2.00000 228 -1.7077 2.00000 229 -1.6662 2.00000 230 -1.6503 2.00000 231 -1.6246 2.00000 232 -1.5985 2.00000 233 -1.5714 2.00000 234 -1.5622 2.00000 235 -1.5118 2.00000 236 -1.4998 2.00000 237 -1.3718 2.00000 238 -1.3610 2.00000 239 -1.3575 2.00000 240 -1.3361 2.00000 241 -1.3252 2.00000 242 -1.2779 2.00000 243 -1.2456 2.00000 244 -1.2400 2.00000 245 -1.1893 2.00000 246 -1.1471 2.00000 247 -1.1340 2.00000 248 -1.1260 2.00000 249 -1.0861 2.00000 250 -1.0786 2.00000 251 -1.0511 2.00000 252 -1.0263 2.00000 253 -1.0105 2.00000 254 -0.9880 2.00000 255 -0.9691 2.00000 256 -0.9670 2.00000 257 -0.9585 2.00000 258 -0.9497 2.00000 259 -0.9201 2.00000 260 -0.8931 2.00000 261 -0.8910 2.00000 262 -0.8852 2.00000 263 -0.8754 2.00000 264 -0.8392 2.00000 265 -0.8300 2.00000 266 -0.8176 2.00000 267 -0.8035 2.00000 268 -0.7970 2.00000 269 -0.7745 2.00000 270 -0.7633 2.00000 271 -0.7327 2.00000 272 -0.7276 2.00000 273 -0.6941 2.00000 274 -0.6925 2.00000 275 -0.6169 2.00000 276 -0.6029 2.00000 277 -0.5988 2.00000 278 -0.5938 2.00000 279 -0.4287 2.00000 280 -0.4110 2.00000 281 4.6015 0.00000 282 5.6846 0.00000 283 5.8698 0.00000 284 6.2836 0.00000 285 6.4798 0.00000 286 6.5338 0.00000 287 6.5620 0.00000 288 6.7084 0.00000 289 6.7214 0.00000 290 6.7915 0.00000 291 7.0317 0.00000 292 7.0773 0.00000 293 7.0845 0.00000 294 7.1655 0.00000 295 7.2654 0.00000 296 7.2908 0.00000 297 7.3798 0.00000 298 7.4342 0.00000 299 7.4612 0.00000 300 7.5462 0.00000 301 7.6949 0.00000 302 7.7204 0.00000 303 7.7277 0.00000 304 7.7446 0.00000 305 7.7896 0.00000 306 7.8291 0.00000 307 7.8560 0.00000 308 7.8828 0.00000 309 7.9150 0.00000 310 8.0093 0.00000 311 8.0107 0.00000 312 8.0166 0.00000 313 8.0236 0.00000 314 8.0944 0.00000 315 8.1568 0.00000 316 8.1673 0.00000 317 8.2047 0.00000 318 8.2071 0.00000 319 8.2143 0.00000 320 8.2646 0.00000 321 8.2684 0.00000 322 8.2774 0.00000 323 8.3309 0.00000 324 8.3724 0.00000 325 8.4376 0.00000 326 8.4407 0.00000 327 8.5390 0.00000 328 8.5483 0.00000 329 8.5539 0.00000 330 8.6426 0.00000 331 8.6664 0.00000 332 8.6716 0.00000 333 8.6949 0.00000 334 8.6994 0.00000 335 8.7705 0.00000 336 8.7718 0.00000 337 8.7863 0.00000 338 8.8193 0.00000 339 8.8238 0.00000 340 8.8426 0.00000 341 8.9171 0.00000 342 8.9172 0.00000 343 8.9440 0.00000 344 9.0505 0.00000 345 9.0515 0.00000 346 9.0528 0.00000 347 9.0676 0.00000 348 9.0717 0.00000 349 9.0857 0.00000 350 9.1855 0.00000 351 9.1984 0.00000 352 9.2152 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0272 2.00000 2 -28.0272 2.00000 3 -27.7723 2.00000 4 -27.7723 2.00000 5 -27.5743 2.00000 6 -27.5743 2.00000 7 -27.5677 2.00000 8 -27.5677 2.00000 9 -23.3869 2.00000 10 -23.3790 2.00000 11 -23.3182 2.00000 12 -23.3136 2.00000 13 -23.1941 2.00000 14 -23.1849 2.00000 15 -23.1314 2.00000 16 -23.1260 2.00000 17 -20.2176 2.00000 18 -20.2039 2.00000 19 -19.8870 2.00000 20 -19.8694 2.00000 21 -19.7630 2.00000 22 -19.7573 2.00000 23 -19.7499 2.00000 24 -19.7355 2.00000 25 -19.6874 2.00000 26 -19.6757 2.00000 27 -19.6482 2.00000 28 -19.6480 2.00000 29 -19.5879 2.00000 30 -19.5863 2.00000 31 -19.5306 2.00000 32 -19.5229 2.00000 33 -19.5096 2.00000 34 -19.5067 2.00000 35 -19.4680 2.00000 36 -19.4358 2.00000 37 -19.2678 2.00000 38 -19.2576 2.00000 39 -19.2064 2.00000 40 -19.2048 2.00000 41 -19.1628 2.00000 42 -19.1482 2.00000 43 -19.1195 2.00000 44 -19.1095 2.00000 45 -19.1055 2.00000 46 -19.1003 2.00000 47 -19.0731 2.00000 48 -19.0481 2.00000 49 -19.0236 2.00000 50 -19.0135 2.00000 51 -18.9975 2.00000 52 -18.9924 2.00000 53 -18.9715 2.00000 54 -18.9583 2.00000 55 -18.9336 2.00000 56 -18.9256 2.00000 57 -18.8980 2.00000 58 -18.8962 2.00000 59 -18.8840 2.00000 60 -18.8595 2.00000 61 -18.8271 2.00000 62 -18.8043 2.00000 63 -13.5451 2.00000 64 -13.5449 2.00000 65 -13.0683 2.00000 66 -13.0677 2.00000 67 -12.9315 2.00000 68 -12.9309 2.00000 69 -12.7955 2.00000 70 -12.7949 2.00000 71 -11.5540 2.00000 72 -11.5534 2.00000 73 -11.5239 2.00000 74 -11.5230 2.00000 75 -11.5056 2.00000 76 -11.5055 2.00000 77 -11.3163 2.00000 78 -11.3163 2.00000 79 -11.2744 2.00000 80 -11.2733 2.00000 81 -11.2627 2.00000 82 -11.2620 2.00000 83 -11.1619 2.00000 84 -11.1616 2.00000 85 -11.1226 2.00000 86 -11.1225 2.00000 87 -11.0915 2.00000 88 -11.0914 2.00000 89 -11.0735 2.00000 90 -11.0728 2.00000 91 -11.0704 2.00000 92 -11.0700 2.00000 93 -11.0551 2.00000 94 -11.0550 2.00000 95 -9.4426 2.00000 96 -9.3751 2.00000 97 -9.2123 2.00000 98 -9.1334 2.00000 99 -9.0470 2.00000 100 -8.9315 2.00000 101 -8.8180 2.00000 102 -8.7245 2.00000 103 -8.0836 2.00000 104 -8.0458 2.00000 105 -7.7661 2.00000 106 -7.7500 2.00000 107 -7.7349 2.00000 108 -7.7041 2.00000 109 -7.6587 2.00000 110 -7.6502 2.00000 111 -7.5543 2.00000 112 -7.5520 2.00000 113 -7.4787 2.00000 114 -7.4776 2.00000 115 -7.4509 2.00000 116 -7.4459 2.00000 117 -7.3994 2.00000 118 -7.3924 2.00000 119 -7.3549 2.00000 120 -7.3346 2.00000 121 -7.2116 2.00000 122 -7.1715 2.00000 123 -7.1306 2.00000 124 -7.1191 2.00000 125 -7.0067 2.00000 126 -7.0012 2.00000 127 -6.9691 2.00000 128 -6.8729 2.00000 129 -6.7332 2.00000 130 -6.6994 2.00000 131 -6.6723 2.00000 132 -6.6275 2.00000 133 -6.5630 2.00000 134 -6.5329 2.00000 135 -6.5131 2.00000 136 -6.4768 2.00000 137 -6.4589 2.00000 138 -6.4032 2.00000 139 -6.3060 2.00000 140 -6.2736 2.00000 141 -6.2169 2.00000 142 -6.2126 2.00000 143 -6.1123 2.00000 144 -6.1103 2.00000 145 -6.0078 2.00000 146 -5.9779 2.00000 147 -5.8012 2.00000 148 -5.7727 2.00000 149 -5.3902 2.00000 150 -5.3586 2.00000 151 -5.2987 2.00000 152 -5.2807 2.00000 153 -5.2762 2.00000 154 -5.2004 2.00000 155 -4.8995 2.00000 156 -4.8915 2.00000 157 -4.7850 2.00000 158 -4.7319 2.00000 159 -4.6292 2.00000 160 -4.6178 2.00000 161 -4.5141 2.00000 162 -4.4500 2.00000 163 -4.4243 2.00000 164 -4.3817 2.00000 165 -4.2849 2.00000 166 -4.2655 2.00000 167 -4.1021 2.00000 168 -4.0638 2.00000 169 -3.7994 2.00000 170 -3.6854 2.00000 171 -3.6375 2.00000 172 -3.6089 2.00000 173 -3.5357 2.00000 174 -3.5272 2.00000 175 -3.4837 2.00000 176 -3.4641 2.00000 177 -3.4545 2.00000 178 -3.4528 2.00000 179 -3.4277 2.00000 180 -3.4163 2.00000 181 -3.3768 2.00000 182 -3.3413 2.00000 183 -3.2713 2.00000 184 -3.2326 2.00000 185 -3.2043 2.00000 186 -3.1981 2.00000 187 -3.1724 2.00000 188 -3.1193 2.00000 189 -3.1118 2.00000 190 -3.0905 2.00000 191 -3.0272 2.00000 192 -3.0178 2.00000 193 -2.9805 2.00000 194 -2.9486 2.00000 195 -2.9481 2.00000 196 -2.9078 2.00000 197 -2.8989 2.00000 198 -2.8834 2.00000 199 -2.8214 2.00000 200 -2.7623 2.00000 201 -2.6879 2.00000 202 -2.6700 2.00000 203 -2.6163 2.00000 204 -2.6074 2.00000 205 -2.5864 2.00000 206 -2.5795 2.00000 207 -2.5105 2.00000 208 -2.4953 2.00000 209 -2.4581 2.00000 210 -2.4216 2.00000 211 -2.3429 2.00000 212 -2.3395 2.00000 213 -2.2609 2.00000 214 -2.2496 2.00000 215 -2.1602 2.00000 216 -2.1374 2.00000 217 -2.1021 2.00000 218 -2.0880 2.00000 219 -2.0017 2.00000 220 -1.9654 2.00000 221 -1.9290 2.00000 222 -1.9160 2.00000 223 -1.8218 2.00000 224 -1.7988 2.00000 225 -1.7568 2.00000 226 -1.7490 2.00000 227 -1.7295 2.00000 228 -1.6940 2.00000 229 -1.6875 2.00000 230 -1.6671 2.00000 231 -1.6294 2.00000 232 -1.6081 2.00000 233 -1.5823 2.00000 234 -1.5224 2.00000 235 -1.5202 2.00000 236 -1.4949 2.00000 237 -1.3865 2.00000 238 -1.3706 2.00000 239 -1.3420 2.00000 240 -1.3370 2.00000 241 -1.3131 2.00000 242 -1.2875 2.00000 243 -1.2494 2.00000 244 -1.2490 2.00000 245 -1.2135 2.00000 246 -1.1455 2.00000 247 -1.1309 2.00000 248 -1.1082 2.00000 249 -1.0779 2.00000 250 -1.0777 2.00000 251 -1.0638 2.00000 252 -1.0401 2.00000 253 -1.0115 2.00000 254 -0.9960 2.00000 255 -0.9838 2.00000 256 -0.9633 2.00000 257 -0.9432 2.00000 258 -0.9243 2.00000 259 -0.9197 2.00000 260 -0.8886 2.00000 261 -0.8869 2.00000 262 -0.8744 2.00000 263 -0.8740 2.00000 264 -0.8418 2.00000 265 -0.8284 2.00000 266 -0.8152 2.00000 267 -0.8028 2.00000 268 -0.7965 2.00000 269 -0.7847 2.00000 270 -0.7682 2.00000 271 -0.7370 2.00000 272 -0.7292 2.00000 273 -0.7171 2.00000 274 -0.6927 2.00000 275 -0.6421 2.00000 276 -0.6085 2.00000 277 -0.5994 2.00000 278 -0.5441 2.00000 279 -0.4339 2.00000 280 -0.4224 2.00000 281 4.9129 0.00000 282 5.1520 0.00000 283 6.0058 0.00000 284 6.1851 0.00000 285 6.3990 0.00000 286 6.5516 0.00000 287 6.5691 0.00000 288 6.6699 0.00000 289 6.8366 0.00000 290 6.9056 0.00000 291 7.0561 0.00000 292 7.0986 0.00000 293 7.2370 0.00000 294 7.2491 0.00000 295 7.2865 0.00000 296 7.3488 0.00000 297 7.3809 0.00000 298 7.4729 0.00000 299 7.4754 0.00000 300 7.5390 0.00000 301 7.6348 0.00000 302 7.6370 0.00000 303 7.6809 0.00000 304 7.7110 0.00000 305 7.7470 0.00000 306 7.7990 0.00000 307 7.8720 0.00000 308 7.9030 0.00000 309 7.9248 0.00000 310 7.9734 0.00000 311 7.9904 0.00000 312 8.0217 0.00000 313 8.0354 0.00000 314 8.0827 0.00000 315 8.0927 0.00000 316 8.1567 0.00000 317 8.1636 0.00000 318 8.1870 0.00000 319 8.2418 0.00000 320 8.2443 0.00000 321 8.2993 0.00000 322 8.3070 0.00000 323 8.4109 0.00000 324 8.4129 0.00000 325 8.4234 0.00000 326 8.4651 0.00000 327 8.4670 0.00000 328 8.5056 0.00000 329 8.5475 0.00000 330 8.5505 0.00000 331 8.5907 0.00000 332 8.6378 0.00000 333 8.6807 0.00000 334 8.6955 0.00000 335 8.7338 0.00000 336 8.7560 0.00000 337 8.7883 0.00000 338 8.8309 0.00000 339 8.8785 0.00000 340 8.8953 0.00000 341 8.9330 0.00000 342 8.9409 0.00000 343 8.9938 0.00000 344 9.0028 0.00000 345 9.0223 0.00000 346 9.0401 0.00000 347 9.1057 0.00000 348 9.1208 0.00000 349 9.1554 0.00000 350 9.1773 0.00000 351 9.1786 0.00000 352 9.2244 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0272 2.00000 2 -28.0272 2.00000 3 -27.7723 2.00000 4 -27.7723 2.00000 5 -27.5743 2.00000 6 -27.5743 2.00000 7 -27.5678 2.00000 8 -27.5677 2.00000 9 -23.3861 2.00000 10 -23.3798 2.00000 11 -23.3191 2.00000 12 -23.3127 2.00000 13 -23.1947 2.00000 14 -23.1844 2.00000 15 -23.1310 2.00000 16 -23.1266 2.00000 17 -20.2176 2.00000 18 -20.2040 2.00000 19 -19.8866 2.00000 20 -19.8690 2.00000 21 -19.7649 2.00000 22 -19.7573 2.00000 23 -19.7464 2.00000 24 -19.7389 2.00000 25 -19.6909 2.00000 26 -19.6699 2.00000 27 -19.6502 2.00000 28 -19.6465 2.00000 29 -19.5939 2.00000 30 -19.5835 2.00000 31 -19.5321 2.00000 32 -19.5222 2.00000 33 -19.5072 2.00000 34 -19.5066 2.00000 35 -19.4678 2.00000 36 -19.4362 2.00000 37 -19.2648 2.00000 38 -19.2584 2.00000 39 -19.2106 2.00000 40 -19.2040 2.00000 41 -19.1704 2.00000 42 -19.1407 2.00000 43 -19.1171 2.00000 44 -19.1127 2.00000 45 -19.1060 2.00000 46 -19.1001 2.00000 47 -19.0682 2.00000 48 -19.0550 2.00000 49 -19.0208 2.00000 50 -19.0091 2.00000 51 -18.9979 2.00000 52 -18.9870 2.00000 53 -18.9830 2.00000 54 -18.9566 2.00000 55 -18.9331 2.00000 56 -18.9238 2.00000 57 -18.8981 2.00000 58 -18.8972 2.00000 59 -18.8834 2.00000 60 -18.8601 2.00000 61 -18.8278 2.00000 62 -18.8038 2.00000 63 -13.5455 2.00000 64 -13.5445 2.00000 65 -13.0687 2.00000 66 -13.0673 2.00000 67 -12.9317 2.00000 68 -12.9306 2.00000 69 -12.7965 2.00000 70 -12.7937 2.00000 71 -11.5542 2.00000 72 -11.5533 2.00000 73 -11.5236 2.00000 74 -11.5233 2.00000 75 -11.5057 2.00000 76 -11.5054 2.00000 77 -11.3166 2.00000 78 -11.3160 2.00000 79 -11.2745 2.00000 80 -11.2729 2.00000 81 -11.2629 2.00000 82 -11.2625 2.00000 83 -11.1658 2.00000 84 -11.1568 2.00000 85 -11.1256 2.00000 86 -11.1209 2.00000 87 -11.0929 2.00000 88 -11.0899 2.00000 89 -11.0739 2.00000 90 -11.0721 2.00000 91 -11.0715 2.00000 92 -11.0690 2.00000 93 -11.0552 2.00000 94 -11.0551 2.00000 95 -9.4793 2.00000 96 -9.2770 2.00000 97 -9.2275 2.00000 98 -9.1409 2.00000 99 -9.0876 2.00000 100 -8.9246 2.00000 101 -8.8928 2.00000 102 -8.6460 2.00000 103 -8.0833 2.00000 104 -8.0504 2.00000 105 -7.7723 2.00000 106 -7.7427 2.00000 107 -7.7339 2.00000 108 -7.7125 2.00000 109 -7.6666 2.00000 110 -7.6375 2.00000 111 -7.5999 2.00000 112 -7.4933 2.00000 113 -7.4778 2.00000 114 -7.4776 2.00000 115 -7.4459 2.00000 116 -7.4296 2.00000 117 -7.4245 2.00000 118 -7.4041 2.00000 119 -7.3412 2.00000 120 -7.3382 2.00000 121 -7.2242 2.00000 122 -7.2053 2.00000 123 -7.1488 2.00000 124 -7.0392 2.00000 125 -7.0296 2.00000 126 -6.9822 2.00000 127 -6.9739 2.00000 128 -6.8423 2.00000 129 -6.8164 2.00000 130 -6.7597 2.00000 131 -6.5951 2.00000 132 -6.5831 2.00000 133 -6.5669 2.00000 134 -6.5271 2.00000 135 -6.4963 2.00000 136 -6.4961 2.00000 137 -6.4583 2.00000 138 -6.4393 2.00000 139 -6.3193 2.00000 140 -6.2532 2.00000 141 -6.2220 2.00000 142 -6.1995 2.00000 143 -6.1221 2.00000 144 -6.1066 2.00000 145 -6.0149 2.00000 146 -5.9683 2.00000 147 -5.7964 2.00000 148 -5.7798 2.00000 149 -5.3654 2.00000 150 -5.3594 2.00000 151 -5.3557 2.00000 152 -5.2854 2.00000 153 -5.2327 2.00000 154 -5.2010 2.00000 155 -4.9250 2.00000 156 -4.8693 2.00000 157 -4.7664 2.00000 158 -4.7020 2.00000 159 -4.7003 2.00000 160 -4.5840 2.00000 161 -4.5103 2.00000 162 -4.4924 2.00000 163 -4.3967 2.00000 164 -4.3807 2.00000 165 -4.2988 2.00000 166 -4.2655 2.00000 167 -4.0962 2.00000 168 -4.0644 2.00000 169 -3.8099 2.00000 170 -3.6558 2.00000 171 -3.6546 2.00000 172 -3.6216 2.00000 173 -3.5195 2.00000 174 -3.5171 2.00000 175 -3.5083 2.00000 176 -3.4723 2.00000 177 -3.4662 2.00000 178 -3.4296 2.00000 179 -3.4282 2.00000 180 -3.4218 2.00000 181 -3.3849 2.00000 182 -3.3327 2.00000 183 -3.2465 2.00000 184 -3.2435 2.00000 185 -3.2360 2.00000 186 -3.2106 2.00000 187 -3.1464 2.00000 188 -3.1259 2.00000 189 -3.1097 2.00000 190 -3.0701 2.00000 191 -3.0402 2.00000 192 -3.0085 2.00000 193 -2.9895 2.00000 194 -2.9503 2.00000 195 -2.9396 2.00000 196 -2.9152 2.00000 197 -2.8874 2.00000 198 -2.8807 2.00000 199 -2.7754 2.00000 200 -2.7753 2.00000 201 -2.6869 2.00000 202 -2.6372 2.00000 203 -2.6185 2.00000 204 -2.6066 2.00000 205 -2.5994 2.00000 206 -2.5856 2.00000 207 -2.5643 2.00000 208 -2.4664 2.00000 209 -2.4541 2.00000 210 -2.4285 2.00000 211 -2.3758 2.00000 212 -2.3167 2.00000 213 -2.2485 2.00000 214 -2.2405 2.00000 215 -2.1803 2.00000 216 -2.1342 2.00000 217 -2.0913 2.00000 218 -2.0761 2.00000 219 -2.0290 2.00000 220 -1.9777 2.00000 221 -1.9224 2.00000 222 -1.8644 2.00000 223 -1.8295 2.00000 224 -1.8145 2.00000 225 -1.7919 2.00000 226 -1.7426 2.00000 227 -1.7338 2.00000 228 -1.7131 2.00000 229 -1.6989 2.00000 230 -1.6555 2.00000 231 -1.6304 2.00000 232 -1.5808 2.00000 233 -1.5781 2.00000 234 -1.5226 2.00000 235 -1.5206 2.00000 236 -1.4920 2.00000 237 -1.4037 2.00000 238 -1.3443 2.00000 239 -1.3336 2.00000 240 -1.3303 2.00000 241 -1.3168 2.00000 242 -1.2957 2.00000 243 -1.2903 2.00000 244 -1.2401 2.00000 245 -1.2338 2.00000 246 -1.1491 2.00000 247 -1.1223 2.00000 248 -1.0980 2.00000 249 -1.0923 2.00000 250 -1.0830 2.00000 251 -1.0282 2.00000 252 -1.0190 2.00000 253 -1.0112 2.00000 254 -0.9846 2.00000 255 -0.9719 2.00000 256 -0.9636 2.00000 257 -0.9576 2.00000 258 -0.9261 2.00000 259 -0.9017 2.00000 260 -0.8995 2.00000 261 -0.8927 2.00000 262 -0.8850 2.00000 263 -0.8844 2.00000 264 -0.8580 2.00000 265 -0.8376 2.00000 266 -0.8347 2.00000 267 -0.8037 2.00000 268 -0.7920 2.00000 269 -0.7657 2.00000 270 -0.7453 2.00000 271 -0.7428 2.00000 272 -0.7340 2.00000 273 -0.7217 2.00000 274 -0.6951 2.00000 275 -0.6451 2.00000 276 -0.6167 2.00000 277 -0.5999 2.00000 278 -0.5417 2.00000 279 -0.4268 2.00000 280 -0.4194 2.00000 281 5.0838 0.00000 282 5.3367 0.00000 283 5.4136 0.00000 284 6.1102 0.00000 285 6.3674 0.00000 286 6.5481 0.00000 287 6.7261 0.00000 288 6.8414 0.00000 289 6.8635 0.00000 290 6.8913 0.00000 291 7.0965 0.00000 292 7.1325 0.00000 293 7.2998 0.00000 294 7.3045 0.00000 295 7.3215 0.00000 296 7.3453 0.00000 297 7.3849 0.00000 298 7.4550 0.00000 299 7.4929 0.00000 300 7.5026 0.00000 301 7.5384 0.00000 302 7.6527 0.00000 303 7.6935 0.00000 304 7.7478 0.00000 305 7.7979 0.00000 306 7.8232 0.00000 307 7.8428 0.00000 308 7.8699 0.00000 309 7.9383 0.00000 310 7.9534 0.00000 311 7.9796 0.00000 312 7.9999 0.00000 313 8.0176 0.00000 314 8.0440 0.00000 315 8.1181 0.00000 316 8.1450 0.00000 317 8.1960 0.00000 318 8.1972 0.00000 319 8.2365 0.00000 320 8.2521 0.00000 321 8.2847 0.00000 322 8.3348 0.00000 323 8.3716 0.00000 324 8.3915 0.00000 325 8.4308 0.00000 326 8.4427 0.00000 327 8.4783 0.00000 328 8.5583 0.00000 329 8.5700 0.00000 330 8.5827 0.00000 331 8.5944 0.00000 332 8.6208 0.00000 333 8.6536 0.00000 334 8.6745 0.00000 335 8.6975 0.00000 336 8.7066 0.00000 337 8.8000 0.00000 338 8.8035 0.00000 339 8.8315 0.00000 340 8.8499 0.00000 341 8.8729 0.00000 342 8.8881 0.00000 343 8.9526 0.00000 344 8.9740 0.00000 345 8.9966 0.00000 346 9.0111 0.00000 347 9.0261 0.00000 348 9.1596 0.00000 349 9.1952 0.00000 350 9.1977 0.00000 351 9.2081 0.00000 352 9.2403 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0272 2.00000 2 -28.0272 2.00000 3 -27.7723 2.00000 4 -27.7723 2.00000 5 -27.5743 2.00000 6 -27.5742 2.00000 7 -27.5678 2.00000 8 -27.5677 2.00000 9 -23.3872 2.00000 10 -23.3776 2.00000 11 -23.3170 2.00000 12 -23.3142 2.00000 13 -23.1940 2.00000 14 -23.1859 2.00000 15 -23.1322 2.00000 16 -23.1256 2.00000 17 -20.2119 2.00000 18 -20.2098 2.00000 19 -19.8836 2.00000 20 -19.8731 2.00000 21 -19.7765 2.00000 22 -19.7633 2.00000 23 -19.7567 2.00000 24 -19.7128 2.00000 25 -19.6900 2.00000 26 -19.6692 2.00000 27 -19.6482 2.00000 28 -19.6355 2.00000 29 -19.5927 2.00000 30 -19.5843 2.00000 31 -19.5245 2.00000 32 -19.5238 2.00000 33 -19.5215 2.00000 34 -19.5045 2.00000 35 -19.4862 2.00000 36 -19.4170 2.00000 37 -19.2625 2.00000 38 -19.2621 2.00000 39 -19.2036 2.00000 40 -19.1980 2.00000 41 -19.1576 2.00000 42 -19.1557 2.00000 43 -19.1080 2.00000 44 -19.1042 2.00000 45 -19.1038 2.00000 46 -19.1034 2.00000 47 -19.0902 2.00000 48 -19.0430 2.00000 49 -19.0292 2.00000 50 -19.0236 2.00000 51 -18.9998 2.00000 52 -18.9924 2.00000 53 -18.9659 2.00000 54 -18.9582 2.00000 55 -18.9342 2.00000 56 -18.9272 2.00000 57 -18.8981 2.00000 58 -18.8980 2.00000 59 -18.8857 2.00000 60 -18.8573 2.00000 61 -18.8261 2.00000 62 -18.8043 2.00000 63 -13.5484 2.00000 64 -13.5476 2.00000 65 -13.0626 2.00000 66 -13.0617 2.00000 67 -12.9328 2.00000 68 -12.9301 2.00000 69 -12.7967 2.00000 70 -12.7932 2.00000 71 -11.5547 2.00000 72 -11.5537 2.00000 73 -11.5243 2.00000 74 -11.5230 2.00000 75 -11.5091 2.00000 76 -11.5085 2.00000 77 -11.3160 2.00000 78 -11.3154 2.00000 79 -11.2761 2.00000 80 -11.2717 2.00000 81 -11.2632 2.00000 82 -11.2616 2.00000 83 -11.1669 2.00000 84 -11.1585 2.00000 85 -11.1260 2.00000 86 -11.1192 2.00000 87 -11.0927 2.00000 88 -11.0900 2.00000 89 -11.0729 2.00000 90 -11.0725 2.00000 91 -11.0721 2.00000 92 -11.0691 2.00000 93 -11.0551 2.00000 94 -11.0537 2.00000 95 -9.3883 2.00000 96 -9.2639 2.00000 97 -9.1876 2.00000 98 -9.1639 2.00000 99 -8.9937 2.00000 100 -8.9819 2.00000 101 -8.9696 2.00000 102 -8.7942 2.00000 103 -8.0756 2.00000 104 -8.0556 2.00000 105 -7.7680 2.00000 106 -7.7587 2.00000 107 -7.7587 2.00000 108 -7.7269 2.00000 109 -7.6459 2.00000 110 -7.6436 2.00000 111 -7.5471 2.00000 112 -7.5400 2.00000 113 -7.4917 2.00000 114 -7.4757 2.00000 115 -7.4400 2.00000 116 -7.4367 2.00000 117 -7.4181 2.00000 118 -7.4092 2.00000 119 -7.3930 2.00000 120 -7.2800 2.00000 121 -7.2346 2.00000 122 -7.2213 2.00000 123 -7.1418 2.00000 124 -7.0981 2.00000 125 -6.9955 2.00000 126 -6.8967 2.00000 127 -6.8924 2.00000 128 -6.8826 2.00000 129 -6.7743 2.00000 130 -6.6876 2.00000 131 -6.6565 2.00000 132 -6.5977 2.00000 133 -6.5552 2.00000 134 -6.5351 2.00000 135 -6.5258 2.00000 136 -6.4885 2.00000 137 -6.3683 2.00000 138 -6.3549 2.00000 139 -6.3338 2.00000 140 -6.3005 2.00000 141 -6.2944 2.00000 142 -6.1893 2.00000 143 -6.1747 2.00000 144 -6.1356 2.00000 145 -5.9893 2.00000 146 -5.9842 2.00000 147 -5.7991 2.00000 148 -5.7556 2.00000 149 -5.4227 2.00000 150 -5.3563 2.00000 151 -5.2820 2.00000 152 -5.2672 2.00000 153 -5.2056 2.00000 154 -5.2035 2.00000 155 -4.9668 2.00000 156 -4.8735 2.00000 157 -4.8177 2.00000 158 -4.6791 2.00000 159 -4.6250 2.00000 160 -4.5879 2.00000 161 -4.5741 2.00000 162 -4.4360 2.00000 163 -4.4245 2.00000 164 -4.3766 2.00000 165 -4.2128 2.00000 166 -4.2063 2.00000 167 -4.1726 2.00000 168 -4.1708 2.00000 169 -3.7767 2.00000 170 -3.7577 2.00000 171 -3.6977 2.00000 172 -3.5923 2.00000 173 -3.5444 2.00000 174 -3.5391 2.00000 175 -3.4827 2.00000 176 -3.4517 2.00000 177 -3.4244 2.00000 178 -3.4222 2.00000 179 -3.4108 2.00000 180 -3.3679 2.00000 181 -3.2760 2.00000 182 -3.2712 2.00000 183 -3.2196 2.00000 184 -3.2169 2.00000 185 -3.1977 2.00000 186 -3.1620 2.00000 187 -3.1428 2.00000 188 -3.1120 2.00000 189 -3.1042 2.00000 190 -3.0950 2.00000 191 -3.0754 2.00000 192 -3.0377 2.00000 193 -2.9918 2.00000 194 -2.9775 2.00000 195 -2.9459 2.00000 196 -2.9011 2.00000 197 -2.8604 2.00000 198 -2.8602 2.00000 199 -2.8551 2.00000 200 -2.7985 2.00000 201 -2.7206 2.00000 202 -2.6632 2.00000 203 -2.6618 2.00000 204 -2.6580 2.00000 205 -2.6330 2.00000 206 -2.6051 2.00000 207 -2.5823 2.00000 208 -2.5249 2.00000 209 -2.4547 2.00000 210 -2.4471 2.00000 211 -2.3252 2.00000 212 -2.2841 2.00000 213 -2.2602 2.00000 214 -2.2437 2.00000 215 -2.2263 2.00000 216 -2.1674 2.00000 217 -2.0719 2.00000 218 -2.0594 2.00000 219 -2.0164 2.00000 220 -1.9518 2.00000 221 -1.8916 2.00000 222 -1.8336 2.00000 223 -1.7993 2.00000 224 -1.7937 2.00000 225 -1.7571 2.00000 226 -1.7522 2.00000 227 -1.6824 2.00000 228 -1.6726 2.00000 229 -1.6695 2.00000 230 -1.6417 2.00000 231 -1.6330 2.00000 232 -1.6269 2.00000 233 -1.6129 2.00000 234 -1.5877 2.00000 235 -1.5544 2.00000 236 -1.5293 2.00000 237 -1.3600 2.00000 238 -1.3471 2.00000 239 -1.3434 2.00000 240 -1.3308 2.00000 241 -1.3124 2.00000 242 -1.3047 2.00000 243 -1.2485 2.00000 244 -1.2221 2.00000 245 -1.1826 2.00000 246 -1.1445 2.00000 247 -1.1236 2.00000 248 -1.1191 2.00000 249 -1.0794 2.00000 250 -1.0690 2.00000 251 -1.0539 2.00000 252 -1.0390 2.00000 253 -1.0382 2.00000 254 -1.0043 2.00000 255 -1.0020 2.00000 256 -0.9619 2.00000 257 -0.9380 2.00000 258 -0.9349 2.00000 259 -0.9236 2.00000 260 -0.9115 2.00000 261 -0.9092 2.00000 262 -0.9048 2.00000 263 -0.8807 2.00000 264 -0.8647 2.00000 265 -0.8300 2.00000 266 -0.8213 2.00000 267 -0.8064 2.00000 268 -0.7976 2.00000 269 -0.7940 2.00000 270 -0.7811 2.00000 271 -0.7724 2.00000 272 -0.7276 2.00000 273 -0.7108 2.00000 274 -0.6669 2.00000 275 -0.6161 2.00000 276 -0.6108 2.00000 277 -0.5952 2.00000 278 -0.5859 2.00000 279 -0.4321 2.00000 280 -0.4028 2.00000 281 5.1511 0.00000 282 5.3794 0.00000 283 6.0606 0.00000 284 6.1392 0.00000 285 6.1768 0.00000 286 6.3653 0.00000 287 6.7649 0.00000 288 6.7705 0.00000 289 6.8181 0.00000 290 6.9044 0.00000 291 6.9174 0.00000 292 7.0450 0.00000 293 7.0685 0.00000 294 7.1321 0.00000 295 7.1801 0.00000 296 7.2701 0.00000 297 7.3708 0.00000 298 7.3871 0.00000 299 7.4466 0.00000 300 7.5940 0.00000 301 7.6330 0.00000 302 7.6448 0.00000 303 7.6716 0.00000 304 7.7251 0.00000 305 7.7436 0.00000 306 7.7504 0.00000 307 7.8024 0.00000 308 7.8167 0.00000 309 7.9299 0.00000 310 7.9733 0.00000 311 7.9820 0.00000 312 8.0236 0.00000 313 8.0444 0.00000 314 8.0782 0.00000 315 8.0821 0.00000 316 8.1504 0.00000 317 8.1848 0.00000 318 8.2299 0.00000 319 8.2331 0.00000 320 8.2341 0.00000 321 8.2958 0.00000 322 8.3426 0.00000 323 8.4221 0.00000 324 8.4684 0.00000 325 8.4707 0.00000 326 8.5082 0.00000 327 8.5536 0.00000 328 8.5991 0.00000 329 8.6161 0.00000 330 8.6422 0.00000 331 8.6907 0.00000 332 8.7312 0.00000 333 8.7393 0.00000 334 8.8131 0.00000 335 8.8257 0.00000 336 8.8281 0.00000 337 8.8352 0.00000 338 8.8531 0.00000 339 8.8612 0.00000 340 8.9277 0.00000 341 8.9329 0.00000 342 8.9395 0.00000 343 8.9413 0.00000 344 8.9870 0.00000 345 8.9904 0.00000 346 9.0984 0.00000 347 9.1031 0.00000 348 9.1106 0.00000 349 9.1121 0.00000 350 9.1254 0.00000 351 9.1708 0.00000 352 9.2621 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0272 2.00000 2 -28.0272 2.00000 3 -27.7723 2.00000 4 -27.7723 2.00000 5 -27.5743 2.00000 6 -27.5743 2.00000 7 -27.5677 2.00000 8 -27.5677 2.00000 9 -23.3865 2.00000 10 -23.3785 2.00000 11 -23.3180 2.00000 12 -23.3133 2.00000 13 -23.1946 2.00000 14 -23.1854 2.00000 15 -23.1317 2.00000 16 -23.1262 2.00000 17 -20.2120 2.00000 18 -20.2100 2.00000 19 -19.8833 2.00000 20 -19.8732 2.00000 21 -19.7835 2.00000 22 -19.7606 2.00000 23 -19.7473 2.00000 24 -19.7162 2.00000 25 -19.6976 2.00000 26 -19.6620 2.00000 27 -19.6473 2.00000 28 -19.6393 2.00000 29 -19.5900 2.00000 30 -19.5877 2.00000 31 -19.5319 2.00000 32 -19.5228 2.00000 33 -19.5147 2.00000 34 -19.5045 2.00000 35 -19.4850 2.00000 36 -19.4185 2.00000 37 -19.2627 2.00000 38 -19.2578 2.00000 39 -19.2053 2.00000 40 -19.2033 2.00000 41 -19.1631 2.00000 42 -19.1484 2.00000 43 -19.1086 2.00000 44 -19.1053 2.00000 45 -19.1025 2.00000 46 -19.1024 2.00000 47 -19.0884 2.00000 48 -19.0478 2.00000 49 -19.0325 2.00000 50 -19.0201 2.00000 51 -18.9926 2.00000 52 -18.9914 2.00000 53 -18.9738 2.00000 54 -18.9562 2.00000 55 -18.9344 2.00000 56 -18.9266 2.00000 57 -18.8991 2.00000 58 -18.8974 2.00000 59 -18.8839 2.00000 60 -18.8592 2.00000 61 -18.8266 2.00000 62 -18.8039 2.00000 63 -13.5480 2.00000 64 -13.5479 2.00000 65 -13.0625 2.00000 66 -13.0619 2.00000 67 -12.9317 2.00000 68 -12.9312 2.00000 69 -12.7949 2.00000 70 -12.7948 2.00000 71 -11.5546 2.00000 72 -11.5540 2.00000 73 -11.5241 2.00000 74 -11.5232 2.00000 75 -11.5089 2.00000 76 -11.5086 2.00000 77 -11.3157 2.00000 78 -11.3156 2.00000 79 -11.2748 2.00000 80 -11.2737 2.00000 81 -11.2627 2.00000 82 -11.2619 2.00000 83 -11.1631 2.00000 84 -11.1627 2.00000 85 -11.1224 2.00000 86 -11.1223 2.00000 87 -11.0914 2.00000 88 -11.0913 2.00000 89 -11.0733 2.00000 90 -11.0729 2.00000 91 -11.0705 2.00000 92 -11.0703 2.00000 93 -11.0545 2.00000 94 -11.0543 2.00000 95 -9.3909 2.00000 96 -9.2527 2.00000 97 -9.1856 2.00000 98 -9.1645 2.00000 99 -8.9939 2.00000 100 -8.9834 2.00000 101 -8.9830 2.00000 102 -8.7889 2.00000 103 -8.0755 2.00000 104 -8.0556 2.00000 105 -7.7795 2.00000 106 -7.7587 2.00000 107 -7.7549 2.00000 108 -7.7081 2.00000 109 -7.6525 2.00000 110 -7.6382 2.00000 111 -7.5790 2.00000 112 -7.5449 2.00000 113 -7.4956 2.00000 114 -7.4500 2.00000 115 -7.4449 2.00000 116 -7.4310 2.00000 117 -7.4285 2.00000 118 -7.4148 2.00000 119 -7.3490 2.00000 120 -7.2803 2.00000 121 -7.2403 2.00000 122 -7.2200 2.00000 123 -7.1557 2.00000 124 -7.1068 2.00000 125 -7.0029 2.00000 126 -6.9057 2.00000 127 -6.8915 2.00000 128 -6.8759 2.00000 129 -6.7329 2.00000 130 -6.7102 2.00000 131 -6.6724 2.00000 132 -6.6231 2.00000 133 -6.5292 2.00000 134 -6.5250 2.00000 135 -6.5232 2.00000 136 -6.5079 2.00000 137 -6.3766 2.00000 138 -6.3418 2.00000 139 -6.3225 2.00000 140 -6.2972 2.00000 141 -6.2893 2.00000 142 -6.1794 2.00000 143 -6.1705 2.00000 144 -6.1640 2.00000 145 -5.9947 2.00000 146 -5.9744 2.00000 147 -5.7892 2.00000 148 -5.7682 2.00000 149 -5.3936 2.00000 150 -5.3583 2.00000 151 -5.2803 2.00000 152 -5.2739 2.00000 153 -5.2346 2.00000 154 -5.2045 2.00000 155 -4.9259 2.00000 156 -4.9257 2.00000 157 -4.7691 2.00000 158 -4.7176 2.00000 159 -4.6389 2.00000 160 -4.5862 2.00000 161 -4.5164 2.00000 162 -4.4447 2.00000 163 -4.4215 2.00000 164 -4.4121 2.00000 165 -4.2191 2.00000 166 -4.2106 2.00000 167 -4.1766 2.00000 168 -4.1668 2.00000 169 -3.7759 2.00000 170 -3.7561 2.00000 171 -3.6939 2.00000 172 -3.5931 2.00000 173 -3.5628 2.00000 174 -3.5193 2.00000 175 -3.4835 2.00000 176 -3.4439 2.00000 177 -3.4418 2.00000 178 -3.4277 2.00000 179 -3.3834 2.00000 180 -3.3822 2.00000 181 -3.3155 2.00000 182 -3.2306 2.00000 183 -3.2199 2.00000 184 -3.1971 2.00000 185 -3.1805 2.00000 186 -3.1793 2.00000 187 -3.1391 2.00000 188 -3.1383 2.00000 189 -3.1119 2.00000 190 -3.0706 2.00000 191 -3.0544 2.00000 192 -3.0497 2.00000 193 -3.0160 2.00000 194 -2.9327 2.00000 195 -2.9225 2.00000 196 -2.9190 2.00000 197 -2.8786 2.00000 198 -2.8324 2.00000 199 -2.8210 2.00000 200 -2.8163 2.00000 201 -2.7287 2.00000 202 -2.7247 2.00000 203 -2.6586 2.00000 204 -2.6547 2.00000 205 -2.6193 2.00000 206 -2.6139 2.00000 207 -2.5811 2.00000 208 -2.5666 2.00000 209 -2.4325 2.00000 210 -2.4037 2.00000 211 -2.3163 2.00000 212 -2.3148 2.00000 213 -2.2589 2.00000 214 -2.2271 2.00000 215 -2.2225 2.00000 216 -2.1780 2.00000 217 -2.0932 2.00000 218 -2.0542 2.00000 219 -2.0205 2.00000 220 -1.9580 2.00000 221 -1.8839 2.00000 222 -1.8378 2.00000 223 -1.7972 2.00000 224 -1.7923 2.00000 225 -1.7743 2.00000 226 -1.7661 2.00000 227 -1.7050 2.00000 228 -1.6686 2.00000 229 -1.6551 2.00000 230 -1.6531 2.00000 231 -1.6344 2.00000 232 -1.6095 2.00000 233 -1.6089 2.00000 234 -1.5778 2.00000 235 -1.5280 2.00000 236 -1.5214 2.00000 237 -1.3810 2.00000 238 -1.3570 2.00000 239 -1.3348 2.00000 240 -1.3247 2.00000 241 -1.3169 2.00000 242 -1.3001 2.00000 243 -1.2475 2.00000 244 -1.2390 2.00000 245 -1.2089 2.00000 246 -1.1497 2.00000 247 -1.1217 2.00000 248 -1.1027 2.00000 249 -1.0793 2.00000 250 -1.0696 2.00000 251 -1.0668 2.00000 252 -1.0511 2.00000 253 -1.0044 2.00000 254 -0.9926 2.00000 255 -0.9862 2.00000 256 -0.9619 2.00000 257 -0.9412 2.00000 258 -0.9398 2.00000 259 -0.9202 2.00000 260 -0.9086 2.00000 261 -0.8950 2.00000 262 -0.8828 2.00000 263 -0.8701 2.00000 264 -0.8551 2.00000 265 -0.8520 2.00000 266 -0.8272 2.00000 267 -0.8070 2.00000 268 -0.8050 2.00000 269 -0.7871 2.00000 270 -0.7769 2.00000 271 -0.7688 2.00000 272 -0.7662 2.00000 273 -0.7076 2.00000 274 -0.6869 2.00000 275 -0.6389 2.00000 276 -0.6110 2.00000 277 -0.6011 2.00000 278 -0.5382 2.00000 279 -0.4289 2.00000 280 -0.4208 2.00000 281 5.2924 0.00000 282 5.6308 0.00000 283 5.7056 0.00000 284 5.7802 0.00000 285 6.3027 0.00000 286 6.4677 0.00000 287 6.6138 0.00000 288 6.6330 0.00000 289 6.8541 0.00000 290 6.8804 0.00000 291 7.0605 0.00000 292 7.1432 0.00000 293 7.1506 0.00000 294 7.1859 0.00000 295 7.2315 0.00000 296 7.3429 0.00000 297 7.3477 0.00000 298 7.4311 0.00000 299 7.5012 0.00000 300 7.5431 0.00000 301 7.5489 0.00000 302 7.6288 0.00000 303 7.6320 0.00000 304 7.7516 0.00000 305 7.7643 0.00000 306 7.8232 0.00000 307 7.8782 0.00000 308 7.9086 0.00000 309 7.9160 0.00000 310 7.9465 0.00000 311 7.9704 0.00000 312 8.0060 0.00000 313 8.0282 0.00000 314 8.0755 0.00000 315 8.1003 0.00000 316 8.1294 0.00000 317 8.1435 0.00000 318 8.1880 0.00000 319 8.2059 0.00000 320 8.2531 0.00000 321 8.3379 0.00000 322 8.3745 0.00000 323 8.4323 0.00000 324 8.4440 0.00000 325 8.4622 0.00000 326 8.4637 0.00000 327 8.5292 0.00000 328 8.5383 0.00000 329 8.5814 0.00000 330 8.5919 0.00000 331 8.6284 0.00000 332 8.6637 0.00000 333 8.6881 0.00000 334 8.7581 0.00000 335 8.7765 0.00000 336 8.7943 0.00000 337 8.8143 0.00000 338 8.8346 0.00000 339 8.8971 0.00000 340 8.9039 0.00000 341 8.9110 0.00000 342 8.9641 0.00000 343 9.0388 0.00000 344 9.0451 0.00000 345 9.0720 0.00000 346 9.0803 0.00000 347 9.0940 0.00000 348 9.1196 0.00000 349 9.1613 0.00000 350 9.2318 0.00000 351 9.2483 0.00000 352 9.2645 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0272 2.00000 2 -28.0272 2.00000 3 -27.7723 2.00000 4 -27.7723 2.00000 5 -27.5743 2.00000 6 -27.5742 2.00000 7 -27.5678 2.00000 8 -27.5677 2.00000 9 -23.3856 2.00000 10 -23.3793 2.00000 11 -23.3190 2.00000 12 -23.3125 2.00000 13 -23.1951 2.00000 14 -23.1848 2.00000 15 -23.1312 2.00000 16 -23.1268 2.00000 17 -20.2121 2.00000 18 -20.2100 2.00000 19 -19.8828 2.00000 20 -19.8731 2.00000 21 -19.7871 2.00000 22 -19.7592 2.00000 23 -19.7383 2.00000 24 -19.7185 2.00000 25 -19.7072 2.00000 26 -19.6493 2.00000 27 -19.6485 2.00000 28 -19.6470 2.00000 29 -19.5892 2.00000 30 -19.5885 2.00000 31 -19.5360 2.00000 32 -19.5196 2.00000 33 -19.5124 2.00000 34 -19.5036 2.00000 35 -19.4859 2.00000 36 -19.4198 2.00000 37 -19.2637 2.00000 38 -19.2529 2.00000 39 -19.2104 2.00000 40 -19.2029 2.00000 41 -19.1714 2.00000 42 -19.1410 2.00000 43 -19.1078 2.00000 44 -19.1062 2.00000 45 -19.1018 2.00000 46 -19.1014 2.00000 47 -19.0853 2.00000 48 -19.0560 2.00000 49 -19.0270 2.00000 50 -19.0146 2.00000 51 -18.9972 2.00000 52 -18.9922 2.00000 53 -18.9718 2.00000 54 -18.9564 2.00000 55 -18.9362 2.00000 56 -18.9288 2.00000 57 -18.8991 2.00000 58 -18.8963 2.00000 59 -18.8813 2.00000 60 -18.8608 2.00000 61 -18.8271 2.00000 62 -18.8036 2.00000 63 -13.5483 2.00000 64 -13.5477 2.00000 65 -13.0623 2.00000 66 -13.0621 2.00000 67 -12.9322 2.00000 68 -12.9306 2.00000 69 -12.7967 2.00000 70 -12.7929 2.00000 71 -11.5545 2.00000 72 -11.5542 2.00000 73 -11.5252 2.00000 74 -11.5222 2.00000 75 -11.5089 2.00000 76 -11.5087 2.00000 77 -11.3160 2.00000 78 -11.3154 2.00000 79 -11.2750 2.00000 80 -11.2732 2.00000 81 -11.2626 2.00000 82 -11.2626 2.00000 83 -11.1675 2.00000 84 -11.1576 2.00000 85 -11.1255 2.00000 86 -11.1206 2.00000 87 -11.0933 2.00000 88 -11.0895 2.00000 89 -11.0729 2.00000 90 -11.0728 2.00000 91 -11.0723 2.00000 92 -11.0688 2.00000 93 -11.0551 2.00000 94 -11.0536 2.00000 95 -9.3930 2.00000 96 -9.2443 2.00000 97 -9.1790 2.00000 98 -9.1585 2.00000 99 -9.0326 2.00000 100 -8.9925 2.00000 101 -8.9575 2.00000 102 -8.7846 2.00000 103 -8.0767 2.00000 104 -8.0569 2.00000 105 -7.7801 2.00000 106 -7.7659 2.00000 107 -7.7484 2.00000 108 -7.6926 2.00000 109 -7.6578 2.00000 110 -7.6284 2.00000 111 -7.5821 2.00000 112 -7.5755 2.00000 113 -7.4652 2.00000 114 -7.4648 2.00000 115 -7.4532 2.00000 116 -7.4352 2.00000 117 -7.4276 2.00000 118 -7.4092 2.00000 119 -7.3340 2.00000 120 -7.2808 2.00000 121 -7.2307 2.00000 122 -7.1958 2.00000 123 -7.1947 2.00000 124 -7.1239 2.00000 125 -7.0034 2.00000 126 -6.8785 2.00000 127 -6.8749 2.00000 128 -6.8722 2.00000 129 -6.7436 2.00000 130 -6.7271 2.00000 131 -6.7002 2.00000 132 -6.5770 2.00000 133 -6.5765 2.00000 134 -6.5619 2.00000 135 -6.4970 2.00000 136 -6.4857 2.00000 137 -6.3763 2.00000 138 -6.3288 2.00000 139 -6.3124 2.00000 140 -6.3018 2.00000 141 -6.2785 2.00000 142 -6.2096 2.00000 143 -6.1791 2.00000 144 -6.1402 2.00000 145 -6.0103 2.00000 146 -5.9559 2.00000 147 -5.7815 2.00000 148 -5.7811 2.00000 149 -5.3549 2.00000 150 -5.3509 2.00000 151 -5.3239 2.00000 152 -5.2770 2.00000 153 -5.2353 2.00000 154 -5.1927 2.00000 155 -4.9566 2.00000 156 -4.9091 2.00000 157 -4.7811 2.00000 158 -4.7024 2.00000 159 -4.6565 2.00000 160 -4.5593 2.00000 161 -4.4915 2.00000 162 -4.4661 2.00000 163 -4.4393 2.00000 164 -4.4171 2.00000 165 -4.2052 2.00000 166 -4.2050 2.00000 167 -4.1850 2.00000 168 -4.1830 2.00000 169 -3.7709 2.00000 170 -3.7563 2.00000 171 -3.7006 2.00000 172 -3.6111 2.00000 173 -3.5447 2.00000 174 -3.5086 2.00000 175 -3.4665 2.00000 176 -3.4561 2.00000 177 -3.4401 2.00000 178 -3.4124 2.00000 179 -3.3927 2.00000 180 -3.3842 2.00000 181 -3.2720 2.00000 182 -3.2703 2.00000 183 -3.2547 2.00000 184 -3.1934 2.00000 185 -3.1851 2.00000 186 -3.1378 2.00000 187 -3.1300 2.00000 188 -3.1136 2.00000 189 -3.0824 2.00000 190 -3.0791 2.00000 191 -3.0743 2.00000 192 -3.0548 2.00000 193 -3.0355 2.00000 194 -2.9624 2.00000 195 -2.9579 2.00000 196 -2.9064 2.00000 197 -2.8612 2.00000 198 -2.8413 2.00000 199 -2.8100 2.00000 200 -2.8073 2.00000 201 -2.7200 2.00000 202 -2.6853 2.00000 203 -2.6806 2.00000 204 -2.6604 2.00000 205 -2.6270 2.00000 206 -2.5977 2.00000 207 -2.5619 2.00000 208 -2.5526 2.00000 209 -2.4848 2.00000 210 -2.4095 2.00000 211 -2.3381 2.00000 212 -2.2869 2.00000 213 -2.2595 2.00000 214 -2.2285 2.00000 215 -2.2042 2.00000 216 -2.1786 2.00000 217 -2.0985 2.00000 218 -2.0632 2.00000 219 -2.0175 2.00000 220 -1.9624 2.00000 221 -1.8925 2.00000 222 -1.8440 2.00000 223 -1.8190 2.00000 224 -1.7924 2.00000 225 -1.7807 2.00000 226 -1.7574 2.00000 227 -1.6887 2.00000 228 -1.6781 2.00000 229 -1.6674 2.00000 230 -1.6439 2.00000 231 -1.6425 2.00000 232 -1.6085 2.00000 233 -1.5835 2.00000 234 -1.5780 2.00000 235 -1.5312 2.00000 236 -1.4996 2.00000 237 -1.3988 2.00000 238 -1.3539 2.00000 239 -1.3387 2.00000 240 -1.3068 2.00000 241 -1.3053 2.00000 242 -1.3027 2.00000 243 -1.2972 2.00000 244 -1.2737 2.00000 245 -1.1873 2.00000 246 -1.1497 2.00000 247 -1.1184 2.00000 248 -1.1150 2.00000 249 -1.0839 2.00000 250 -1.0567 2.00000 251 -1.0479 2.00000 252 -1.0315 2.00000 253 -0.9961 2.00000 254 -0.9707 2.00000 255 -0.9626 2.00000 256 -0.9538 2.00000 257 -0.9503 2.00000 258 -0.9327 2.00000 259 -0.9238 2.00000 260 -0.9073 2.00000 261 -0.9045 2.00000 262 -0.9006 2.00000 263 -0.8999 2.00000 264 -0.8579 2.00000 265 -0.8467 2.00000 266 -0.8253 2.00000 267 -0.8225 2.00000 268 -0.7968 2.00000 269 -0.7806 2.00000 270 -0.7769 2.00000 271 -0.7684 2.00000 272 -0.7555 2.00000 273 -0.7204 2.00000 274 -0.6883 2.00000 275 -0.6465 2.00000 276 -0.6241 2.00000 277 -0.5966 2.00000 278 -0.5319 2.00000 279 -0.4257 2.00000 280 -0.4163 2.00000 281 5.3794 0.00000 282 5.6288 0.00000 283 5.8143 0.00000 284 5.9007 0.00000 285 5.9649 0.00000 286 6.2337 0.00000 287 6.5309 0.00000 288 6.7045 0.00000 289 6.8162 0.00000 290 6.8853 0.00000 291 7.1480 0.00000 292 7.1481 0.00000 293 7.2332 0.00000 294 7.2724 0.00000 295 7.3092 0.00000 296 7.3236 0.00000 297 7.3804 0.00000 298 7.4430 0.00000 299 7.4708 0.00000 300 7.5315 0.00000 301 7.5835 0.00000 302 7.7089 0.00000 303 7.7535 0.00000 304 7.7595 0.00000 305 7.7962 0.00000 306 7.8016 0.00000 307 7.8143 0.00000 308 7.8405 0.00000 309 7.8923 0.00000 310 7.9684 0.00000 311 8.0444 0.00000 312 8.0502 0.00000 313 8.0624 0.00000 314 8.1130 0.00000 315 8.1168 0.00000 316 8.1327 0.00000 317 8.1385 0.00000 318 8.2158 0.00000 319 8.2312 0.00000 320 8.2537 0.00000 321 8.2541 0.00000 322 8.2870 0.00000 323 8.3040 0.00000 324 8.3492 0.00000 325 8.4401 0.00000 326 8.4581 0.00000 327 8.4903 0.00000 328 8.5944 0.00000 329 8.6106 0.00000 330 8.6201 0.00000 331 8.6431 0.00000 332 8.6654 0.00000 333 8.6674 0.00000 334 8.7041 0.00000 335 8.7100 0.00000 336 8.7822 0.00000 337 8.7829 0.00000 338 8.8167 0.00000 339 8.8480 0.00000 340 8.8522 0.00000 341 8.9331 0.00000 342 8.9334 0.00000 343 9.0078 0.00000 344 9.0564 0.00000 345 9.0666 0.00000 346 9.1067 0.00000 347 9.1669 0.00000 348 9.1915 0.00000 349 9.2205 0.00000 350 9.2503 0.00000 351 9.2987 0.00000 352 9.3528 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.142 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.142 -2.155 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.735 0.000 -0.000 -16.489 0.000 -0.000 -0.001 -0.001 0.000 -16.739 0.001 0.000 -16.493 0.001 -0.002 -0.003 -0.000 0.001 -16.739 -0.000 0.001 -16.493 0.000 0.000 -16.489 0.000 -0.000 -16.239 0.000 -0.000 -0.001 -0.001 0.000 -16.493 0.001 0.000 -16.243 0.001 -0.002 -0.003 -0.000 0.001 -16.493 -0.000 0.001 -16.243 -0.000 -0.000 -0.003 -0.000 0.000 -0.002 -0.000 0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.002 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.013 -0.042 0.000 0.013 0.043 0.000 0.000 0.001 -0.001 0.001 -0.006 0.220 0.000 0.067 0.083 0.000 -0.059 -0.058 0.000 0.000 0.000 -0.001 -0.003 0.000 0.000 3.477 0.000 0.000 -1.434 0.000 0.000 0.043 0.003 0.000 0.000 0.000 -0.013 0.067 0.000 3.214 -0.019 0.000 -1.221 0.026 0.000 0.000 0.035 -0.010 -0.005 -0.042 0.083 0.000 -0.019 3.221 0.000 0.026 -1.222 0.000 0.000 -0.030 -0.015 0.007 0.000 0.000 -1.434 0.000 0.000 1.403 0.000 0.000 -0.033 -0.003 0.000 0.000 0.000 0.013 -0.059 0.000 -1.221 0.026 0.000 1.238 -0.033 0.000 0.000 -0.029 0.013 0.005 0.043 -0.058 0.000 0.026 -1.222 0.000 -0.033 1.234 0.000 0.000 0.024 0.014 -0.003 0.000 0.000 0.043 0.000 0.000 -0.033 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000 -0.003 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.035 -0.030 0.000 -0.029 0.024 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.010 -0.015 0.000 0.013 0.014 0.000 0.000 0.001 0.003 -0.000 0.001 -0.003 0.000 -0.005 0.007 0.000 0.005 -0.003 0.000 0.000 -0.001 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2984681 Edisp (eV): -12.51957 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1155.66963 1155.66963 1155.66963 Ewald -5296.34730 -8075.49605 -7613.43653 0.00000 -0.00000 394.78273 Hartree 5860.19657 3985.73407 4233.50981 0.00002 0.00000 347.14300 E(xc) -2509.29441 -2514.30004 -2512.20818 0.00016 0.00002 0.81626 Local -8830.55440 -4367.68471 -4965.33118 0.00164 0.00002 -756.44570 n-local -687.01961 -695.64903 -692.87669 -0.01316 0.00011 -2.47311 augment 156.59615 168.28533 160.09114 -0.00052 -0.00005 2.04945 Kinetic 10164.77413 10358.21824 10248.49199 0.06452 0.00377 13.78910 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.38938 -14.15614 -13.82357 -0.00000 0.00000 0.46259 ------------------------------------------------------------------------------------- Total 0.63137 0.62130 0.08640 0.00000 0.00000 0.12433 in kB 0.67702 0.66623 0.09265 0.00000 0.00000 0.13332 external pressure = 0.48 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1494.14 direct lattice vectors reciprocal lattice vectors 19.629904961 0.000000000 -0.161339516 0.050981793 -0.062148469 0.004758574 9.814952480 8.045250532 -0.080669758 0.000000000 0.124296937 0.000000000 -0.883748577 0.000000000 9.468190300 0.000868738 0.000000000 0.105697891 length of vectors 19.630567980 12.691172362 9.509344830 0.080524651 0.124296937 0.105701461 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.139E+03 0.315E-06 0.631E+02 0.138E+03 0.270E-10 -.635E+02 0.104E+01 0.136E-19 0.365E+00 0.633E-02 -.751E-06 -.153E-02 0.139E+03 -.315E-06 -.631E+02 -.138E+03 -.270E-10 0.635E+02 -.104E+01 -.136E-19 -.365E+00 -.633E-02 0.751E-06 0.153E-02 -.143E+03 -.185E-06 0.829E+02 0.143E+03 0.112E-10 -.827E+02 0.692E+00 0.000E+00 -.248E+00 -.400E-02 0.663E-06 -.342E-02 0.143E+03 0.185E-06 -.829E+02 -.143E+03 -.112E-10 0.827E+02 -.692E+00 0.000E+00 0.248E+00 0.400E-02 -.663E-06 0.342E-02 -.252E+02 -.742E+02 -.713E+02 0.247E+02 0.736E+02 0.716E+02 0.455E+00 0.603E+00 -.252E+00 0.589E-02 -.489E-02 0.507E-03 0.252E+02 -.742E+02 0.713E+02 -.247E+02 0.736E+02 -.716E+02 -.455E+00 0.603E+00 0.252E+00 -.589E-02 -.489E-02 -.507E-03 0.252E+02 0.742E+02 0.713E+02 -.247E+02 -.736E+02 -.716E+02 -.455E+00 -.603E+00 0.252E+00 -.589E-02 0.489E-02 -.507E-03 -.252E+02 0.742E+02 -.713E+02 0.247E+02 -.736E+02 0.716E+02 0.455E+00 -.603E+00 -.252E+00 0.589E-02 0.489E-02 0.507E-03 -.519E-12 -.543E-13 -.231E-11 -.123E-13 -.176E-13 -.888E-15 -.465E-24 0.000E+00 0.000E+00 0.143E-11 0.111E-11 0.656E-13 -.314E-13 0.771E-13 0.180E-13 -.166E-13 0.324E-13 -.280E-14 0.517E-25 0.000E+00 0.000E+00 0.322E-12 -.624E-12 0.627E-12 -.286E-13 -.372E-13 0.204E-14 -.324E-13 -.178E-14 -.194E-14 0.103E-24 0.000E+00 0.000E+00 0.273E-12 0.114E-11 0.699E-13 -.548E-12 -.407E-12 0.198E-11 -.402E-14 -.169E-13 0.464E-14 0.103E-24 0.000E+00 0.000E+00 -.167E-11 -.625E-12 -.396E-12 0.342E+01 0.135E+01 0.243E+01 -.339E+01 -.102E+01 -.268E+01 -.417E-01 -.286E+00 0.290E+00 -.188E-03 -.133E-02 -.437E-03 -.342E+01 0.135E+01 -.243E+01 0.339E+01 -.102E+01 0.268E+01 0.417E-01 -.286E+00 -.290E+00 0.189E-03 -.133E-02 0.437E-03 -.342E+01 -.135E+01 -.243E+01 0.339E+01 0.102E+01 0.268E+01 0.417E-01 0.286E+00 -.290E+00 0.188E-03 0.133E-02 0.437E-03 0.342E+01 -.135E+01 0.243E+01 -.339E+01 0.102E+01 -.268E+01 -.417E-01 0.286E+00 0.290E+00 -.189E-03 0.133E-02 -.437E-03 -.510E+02 0.190E+01 -.738E+01 0.500E+02 -.411E+01 0.724E+01 0.110E+01 0.222E+01 0.165E+00 0.487E-02 -.430E-02 0.146E-02 0.510E+02 0.190E+01 0.738E+01 -.500E+02 -.411E+01 -.724E+01 -.110E+01 0.222E+01 -.165E+00 -.487E-02 -.430E-02 -.146E-02 0.510E+02 -.190E+01 0.738E+01 -.500E+02 0.411E+01 -.724E+01 -.110E+01 -.222E+01 -.165E+00 -.487E-02 0.430E-02 -.146E-02 -.510E+02 -.190E+01 -.738E+01 0.500E+02 0.411E+01 0.724E+01 0.110E+01 -.222E+01 0.165E+00 0.487E-02 0.430E-02 0.146E-02 0.512E+02 -.641E+01 0.124E+01 -.536E+02 0.799E+01 -.679E+00 0.240E+01 -.156E+01 -.579E+00 -.388E-02 -.584E-02 0.826E-03 -.512E+02 -.641E+01 -.124E+01 0.536E+02 0.799E+01 0.679E+00 -.240E+01 -.156E+01 0.579E+00 0.388E-02 -.584E-02 -.826E-03 -.512E+02 0.641E+01 -.124E+01 0.536E+02 -.799E+01 0.679E+00 -.240E+01 0.156E+01 0.579E+00 0.388E-02 0.584E-02 -.826E-03 0.512E+02 0.641E+01 0.124E+01 -.536E+02 -.799E+01 -.679E+00 0.240E+01 0.156E+01 -.579E+00 -.388E-02 0.584E-02 0.826E-03 -.589E+01 -.130E-05 -.519E+02 0.558E+01 -.669E-11 0.522E+02 0.290E+00 0.000E+00 -.305E+00 -.903E-03 0.851E-06 -.249E-02 0.589E+01 0.130E-05 0.519E+02 -.558E+01 0.666E-11 -.522E+02 -.290E+00 0.000E+00 0.305E+00 0.903E-03 -.851E-06 0.249E-02 0.999E+01 0.122E-05 0.473E+02 -.100E+02 -.687E-11 -.478E+02 0.172E-02 0.000E+00 0.452E+00 0.398E-02 0.351E-06 -.291E-02 -.999E+01 -.122E-05 -.473E+02 0.100E+02 0.696E-11 0.478E+02 -.172E-02 0.000E+00 -.452E+00 -.398E-02 -.351E-06 0.291E-02 0.214E+02 -.806E+02 0.323E+02 -.216E+02 0.809E+02 -.328E+02 0.236E+00 -.159E+00 0.435E+00 0.828E-02 -.359E-02 0.807E-03 -.214E+02 -.806E+02 -.323E+02 0.216E+02 0.809E+02 0.328E+02 -.236E+00 -.159E+00 -.435E+00 -.828E-02 -.359E-02 -.807E-03 -.214E+02 0.806E+02 -.323E+02 0.216E+02 -.809E+02 0.328E+02 -.236E+00 0.159E+00 -.435E+00 -.828E-02 0.359E-02 -.807E-03 0.214E+02 0.806E+02 0.323E+02 -.216E+02 -.809E+02 -.328E+02 0.236E+00 0.159E+00 0.435E+00 0.828E-02 0.359E-02 0.807E-03 0.243E+02 -.214E+03 0.110E+03 -.355E+02 0.249E+03 -.131E+03 0.113E+02 -.348E+02 0.212E+02 -.239E-02 -.573E-03 0.140E-02 -.243E+02 -.214E+03 -.110E+03 0.355E+02 0.249E+03 0.131E+03 -.113E+02 -.348E+02 -.212E+02 0.239E-02 -.573E-03 -.139E-02 -.243E+02 0.214E+03 -.110E+03 0.355E+02 -.249E+03 0.131E+03 -.113E+02 0.348E+02 -.212E+02 0.239E-02 0.573E-03 -.140E-02 0.243E+02 0.214E+03 0.110E+03 -.355E+02 -.249E+03 -.131E+03 0.113E+02 0.348E+02 0.212E+02 -.239E-02 0.573E-03 0.139E-02 0.125E+02 0.221E+03 0.109E+03 -.210E+02 -.257E+03 -.132E+03 0.856E+01 0.367E+02 0.232E+02 0.333E-02 -.523E-02 0.552E-02 -.125E+02 0.221E+03 -.109E+03 0.210E+02 -.257E+03 0.132E+03 -.856E+01 0.367E+02 -.232E+02 -.333E-02 -.523E-02 -.552E-02 -.125E+02 -.221E+03 -.109E+03 0.210E+02 0.257E+03 0.132E+03 -.856E+01 -.367E+02 -.232E+02 -.333E-02 0.523E-02 -.552E-02 0.125E+02 -.221E+03 0.109E+03 -.210E+02 0.257E+03 -.132E+03 0.856E+01 -.367E+02 0.232E+02 0.333E-02 0.523E-02 0.552E-02 0.332E+02 0.215E+02 -.232E+03 -.462E+02 -.242E+02 0.273E+03 0.131E+02 0.275E+01 -.407E+02 0.343E-02 -.315E-02 -.285E-02 -.332E+02 0.215E+02 0.232E+03 0.462E+02 -.242E+02 -.273E+03 -.131E+02 0.275E+01 0.407E+02 -.343E-02 -.315E-02 0.285E-02 -.332E+02 -.215E+02 0.232E+03 0.462E+02 0.242E+02 -.273E+03 -.131E+02 -.275E+01 0.407E+02 -.343E-02 0.315E-02 0.285E-02 0.332E+02 -.215E+02 -.232E+03 -.462E+02 0.242E+02 0.273E+03 0.131E+02 -.275E+01 -.407E+02 0.343E-02 0.315E-02 -.285E-02 -.101E+02 -.201E+03 0.975E+02 0.183E+01 0.235E+03 -.114E+03 0.834E+01 -.342E+02 0.166E+02 0.504E-02 -.643E-02 -.527E-02 0.101E+02 -.201E+03 -.975E+02 -.183E+01 0.235E+03 0.114E+03 -.834E+01 -.342E+02 -.166E+02 -.504E-02 -.643E-02 0.527E-02 0.101E+02 0.201E+03 -.975E+02 -.183E+01 -.235E+03 0.114E+03 -.834E+01 0.342E+02 -.166E+02 -.504E-02 0.643E-02 0.527E-02 -.101E+02 0.201E+03 0.975E+02 0.183E+01 -.235E+03 -.114E+03 0.834E+01 0.342E+02 0.166E+02 0.504E-02 0.643E-02 -.527E-02 0.122E+02 0.191E+03 0.100E+03 -.211E+02 -.224E+03 -.115E+03 0.894E+01 0.330E+02 0.153E+02 0.482E-03 -.993E-03 -.199E-02 -.122E+02 0.191E+03 -.100E+03 0.211E+02 -.224E+03 0.115E+03 -.894E+01 0.330E+02 -.153E+02 -.482E-03 -.994E-03 0.199E-02 -.122E+02 -.191E+03 -.100E+03 0.211E+02 0.224E+03 0.115E+03 -.894E+01 -.330E+02 -.153E+02 -.482E-03 0.993E-03 0.199E-02 0.122E+02 -.191E+03 0.100E+03 -.211E+02 0.224E+03 -.115E+03 0.894E+01 -.330E+02 0.153E+02 0.482E-03 0.994E-03 -.199E-02 0.249E+02 -.274E+02 -.205E+03 -.365E+02 0.315E+02 0.243E+03 0.116E+02 -.416E+01 -.380E+02 -.109E-02 -.832E-02 -.298E-03 -.249E+02 -.274E+02 0.205E+03 0.365E+02 0.315E+02 -.243E+03 -.116E+02 -.416E+01 0.380E+02 0.110E-02 -.832E-02 0.298E-03 -.249E+02 0.274E+02 0.205E+03 0.365E+02 -.315E+02 -.243E+03 -.116E+02 0.416E+01 0.380E+02 0.109E-02 0.832E-02 0.298E-03 0.249E+02 0.274E+02 -.205E+03 -.365E+02 -.315E+02 0.243E+03 0.116E+02 0.416E+01 -.380E+02 -.110E-02 0.832E-02 -.298E-03 -.244E+03 -.513E+02 -.793E+01 0.284E+03 0.584E+02 0.117E+02 -.401E+02 -.706E+01 -.382E+01 0.350E-02 -.297E-02 -.257E-02 0.244E+03 -.513E+02 0.793E+01 -.284E+03 0.584E+02 -.117E+02 0.401E+02 -.706E+01 0.382E+01 -.350E-02 -.297E-02 0.257E-02 0.244E+03 0.513E+02 0.793E+01 -.284E+03 -.584E+02 -.117E+02 0.401E+02 0.706E+01 0.382E+01 -.350E-02 0.297E-02 0.257E-02 -.244E+03 0.513E+02 -.793E+01 0.284E+03 -.584E+02 0.117E+02 -.401E+02 0.706E+01 -.382E+01 0.350E-02 0.297E-02 -.257E-02 -.275E+03 0.128E+02 0.120E+02 0.322E+03 -.141E+02 -.123E+02 -.471E+02 0.132E+01 0.331E+00 0.444E-02 -.151E-02 -.511E-03 0.275E+03 0.128E+02 -.120E+02 -.322E+03 -.141E+02 0.123E+02 0.471E+02 0.132E+01 -.331E+00 -.444E-02 -.151E-02 0.511E-03 0.275E+03 -.128E+02 -.120E+02 -.322E+03 0.141E+02 0.123E+02 0.471E+02 -.132E+01 -.331E+00 -.444E-02 0.151E-02 0.511E-03 -.275E+03 -.128E+02 0.120E+02 0.322E+03 0.141E+02 -.123E+02 -.471E+02 -.132E+01 0.331E+00 0.444E-02 0.151E-02 -.511E-03 0.128E+02 0.462E-05 -.106E+03 -.388E+02 0.677E-12 0.803E+02 0.260E+02 0.000E+00 0.261E+02 0.787E-02 0.119E-06 -.162E-01 -.128E+02 -.462E-05 0.106E+03 0.388E+02 -.642E-12 -.803E+02 -.260E+02 0.000E+00 -.261E+02 -.787E-02 -.119E-06 0.162E-01 0.707E+01 0.197E-07 -.109E+03 -.137E+02 0.300E-11 0.765E+02 0.659E+01 0.000E+00 0.330E+02 0.173E-01 -.661E-07 -.809E-02 -.707E+01 -.197E-07 0.109E+03 0.137E+02 -.311E-11 -.765E+02 -.659E+01 0.000E+00 -.330E+02 -.173E-01 0.662E-07 0.809E-02 0.208E+02 0.583E+02 -.762E+01 -.245E+02 -.243E+02 0.481E+00 0.374E+01 -.341E+02 0.724E+01 0.459E-02 -.426E-02 -.139E-03 -.208E+02 0.583E+02 0.762E+01 0.245E+02 -.243E+02 -.481E+00 -.374E+01 -.341E+02 -.724E+01 -.459E-02 -.426E-02 0.139E-03 -.208E+02 -.583E+02 0.762E+01 0.245E+02 0.243E+02 -.481E+00 -.374E+01 0.341E+02 -.724E+01 -.459E-02 0.426E-02 0.139E-03 0.208E+02 -.583E+02 -.762E+01 -.245E+02 0.243E+02 0.481E+00 0.374E+01 0.341E+02 0.724E+01 0.459E-02 0.426E-02 -.139E-03 0.137E+02 -.103E+03 0.161E+03 -.454E+02 0.920E+02 -.185E+03 0.316E+02 0.106E+02 0.233E+02 0.909E-02 -.519E-02 0.545E-02 -.137E+02 -.103E+03 -.161E+03 0.454E+02 0.920E+02 0.185E+03 -.316E+02 0.106E+02 -.233E+02 -.909E-02 -.519E-02 -.545E-02 -.137E+02 0.103E+03 -.161E+03 0.454E+02 -.920E+02 0.185E+03 -.316E+02 -.106E+02 -.233E+02 -.909E-02 0.519E-02 -.545E-02 0.137E+02 0.103E+03 0.161E+03 -.454E+02 -.920E+02 -.185E+03 0.316E+02 -.106E+02 0.233E+02 0.909E-02 0.519E-02 0.545E-02 -.134E+02 0.662E+02 0.113E+03 -.644E+01 -.365E+02 -.127E+03 0.199E+02 -.298E+02 0.137E+02 0.749E-02 -.138E-02 -.308E-02 0.134E+02 0.662E+02 -.113E+03 0.644E+01 -.365E+02 0.127E+03 -.199E+02 -.298E+02 -.137E+02 -.749E-02 -.138E-02 0.308E-02 0.134E+02 -.662E+02 -.113E+03 0.644E+01 0.365E+02 0.127E+03 -.199E+02 0.298E+02 -.137E+02 -.749E-02 0.138E-02 0.308E-02 -.134E+02 -.662E+02 0.113E+03 -.644E+01 0.365E+02 -.127E+03 0.199E+02 0.298E+02 0.137E+02 0.749E-02 0.138E-02 -.308E-02 -.215E+02 0.295E+02 -.336E+02 0.407E+02 -.667E+01 0.472E+02 -.192E+02 -.229E+02 -.136E+02 0.551E-02 0.750E-03 -.159E-02 0.215E+02 0.295E+02 0.336E+02 -.407E+02 -.667E+01 -.472E+02 0.192E+02 -.229E+02 0.136E+02 -.551E-02 0.750E-03 0.159E-02 0.215E+02 -.295E+02 0.336E+02 -.407E+02 0.667E+01 -.472E+02 0.192E+02 0.229E+02 0.136E+02 -.551E-02 -.750E-03 0.159E-02 -.215E+02 -.295E+02 -.336E+02 0.407E+02 0.667E+01 0.472E+02 -.192E+02 0.229E+02 -.136E+02 0.551E-02 -.750E-03 -.159E-02 0.350E+02 0.197E-04 -.584E+02 -.625E+02 0.522E-11 0.355E+02 0.275E+02 0.000E+00 0.228E+02 0.127E-01 -.488E-06 0.328E-02 -.350E+02 -.197E-04 0.584E+02 0.625E+02 -.528E-11 -.355E+02 -.275E+02 0.000E+00 -.228E+02 -.127E-01 0.488E-06 -.328E-02 -.721E+02 -.536E-06 -.878E+01 0.796E+02 -.102E-13 0.765E+01 -.755E+01 -.169E-20 0.119E+01 0.440E-03 0.641E-07 -.116E-02 0.721E+02 0.536E-06 0.878E+01 -.796E+02 0.265E-13 -.765E+01 0.755E+01 0.169E-20 -.119E+01 -.440E-03 -.641E-07 0.116E-02 0.255E+01 0.863E-06 -.959E+02 -.314E+01 -.295E-12 0.104E+03 0.528E+00 0.000E+00 -.814E+01 0.491E-03 0.200E-07 0.524E-04 -.255E+01 -.863E-06 0.959E+02 0.314E+01 0.304E-12 -.104E+03 -.528E+00 0.000E+00 0.814E+01 -.491E-03 -.200E-07 -.524E-04 -.538E+02 0.451E-06 -.337E+02 0.606E+02 0.744E-12 0.362E+02 -.679E+01 -.424E-21 -.241E+01 0.825E-03 -.680E-07 -.895E-03 0.538E+02 -.451E-06 0.337E+02 -.606E+02 -.746E-12 -.362E+02 0.679E+01 0.424E-21 0.241E+01 -.825E-03 0.680E-07 0.895E-03 0.444E+02 0.104E-06 -.931E+02 -.491E+02 -.445E-13 0.100E+03 0.460E+01 0.000E+00 -.701E+01 0.145E-04 -.980E-09 0.163E-03 -.444E+02 -.104E-06 0.931E+02 0.491E+02 0.385E-13 -.100E+03 -.460E+01 0.000E+00 0.701E+01 -.145E-04 0.980E-09 -.163E-03 -.356E+02 0.316E+02 -.462E+02 0.399E+02 -.339E+02 0.510E+02 -.433E+01 0.225E+01 -.487E+01 -.452E-03 -.166E-04 -.114E-03 0.356E+02 0.316E+02 0.462E+02 -.399E+02 -.339E+02 -.510E+02 0.433E+01 0.225E+01 0.487E+01 0.452E-03 -.167E-04 0.114E-03 0.356E+02 -.316E+02 0.462E+02 -.399E+02 0.339E+02 -.510E+02 0.433E+01 -.225E+01 0.487E+01 0.452E-03 0.166E-04 0.114E-03 -.356E+02 -.316E+02 -.462E+02 0.399E+02 0.339E+02 0.510E+02 -.433E+01 -.225E+01 -.487E+01 -.452E-03 0.167E-04 -.114E-03 0.427E+02 0.662E+02 0.214E+02 -.472E+02 -.723E+02 -.238E+02 0.447E+01 0.605E+01 0.234E+01 0.609E-03 -.895E-04 0.326E-03 -.427E+02 0.662E+02 -.214E+02 0.472E+02 -.723E+02 0.238E+02 -.447E+01 0.605E+01 -.234E+01 -.609E-03 -.896E-04 -.326E-03 -.427E+02 -.662E+02 -.214E+02 0.472E+02 0.723E+02 0.238E+02 -.447E+01 -.605E+01 -.234E+01 -.609E-03 0.895E-04 -.326E-03 0.427E+02 -.662E+02 0.214E+02 -.472E+02 0.723E+02 -.238E+02 0.447E+01 -.605E+01 0.234E+01 0.609E-03 0.896E-04 0.326E-03 -.670E+02 -.201E+02 0.381E+02 0.744E+02 0.201E+02 -.407E+02 -.735E+01 0.419E-01 0.249E+01 0.968E-03 -.919E-03 0.577E-03 0.670E+02 -.201E+02 -.381E+02 -.744E+02 0.201E+02 0.407E+02 0.735E+01 0.419E-01 -.249E+01 -.968E-03 -.918E-03 -.577E-03 0.670E+02 0.201E+02 -.381E+02 -.744E+02 -.201E+02 0.407E+02 0.735E+01 -.419E-01 -.249E+01 -.968E-03 0.919E-03 -.577E-03 -.670E+02 0.201E+02 0.381E+02 0.744E+02 -.201E+02 -.407E+02 -.735E+01 -.419E-01 0.249E+01 0.968E-03 0.918E-03 0.577E-03 -.735E+01 -.486E+02 -.250E+02 0.741E+01 0.527E+02 0.319E+02 -.197E-01 -.409E+01 -.689E+01 0.122E-02 -.150E-02 -.774E-04 0.735E+01 -.486E+02 0.250E+02 -.741E+01 0.527E+02 -.319E+02 0.197E-01 -.409E+01 0.689E+01 -.122E-02 -.150E-02 0.774E-04 0.735E+01 0.486E+02 0.250E+02 -.741E+01 -.527E+02 -.319E+02 0.197E-01 0.409E+01 0.689E+01 -.122E-02 0.150E-02 0.774E-04 -.735E+01 0.486E+02 -.250E+02 0.741E+01 -.527E+02 0.319E+02 -.197E-01 0.409E+01 -.689E+01 0.122E-02 0.150E-02 -.774E-04 -.628E+02 0.398E+02 0.440E+02 0.693E+02 -.427E+02 -.476E+02 -.659E+01 0.297E+01 0.365E+01 0.587E-03 -.161E-03 0.496E-03 0.628E+02 0.398E+02 -.440E+02 -.693E+02 -.427E+02 0.476E+02 0.659E+01 0.297E+01 -.365E+01 -.587E-03 -.161E-03 -.496E-03 0.628E+02 -.398E+02 -.440E+02 -.693E+02 0.427E+02 0.476E+02 0.659E+01 -.297E+01 -.365E+01 -.587E-03 0.161E-03 -.496E-03 -.628E+02 -.398E+02 0.440E+02 0.693E+02 0.427E+02 -.476E+02 -.659E+01 -.297E+01 0.365E+01 0.587E-03 0.161E-03 0.496E-03 0.108E+02 0.550E+02 -.261E+02 -.130E+02 -.603E+02 0.319E+02 0.230E+01 0.525E+01 -.585E+01 0.511E-03 -.427E-03 0.899E-03 -.108E+02 0.550E+02 0.261E+02 0.130E+02 -.603E+02 -.319E+02 -.230E+01 0.525E+01 0.585E+01 -.511E-03 -.427E-03 -.899E-03 -.108E+02 -.550E+02 0.261E+02 0.130E+02 0.603E+02 -.319E+02 -.230E+01 -.525E+01 0.585E+01 -.511E-03 0.427E-03 -.899E-03 0.108E+02 -.550E+02 -.261E+02 -.130E+02 0.603E+02 0.319E+02 0.230E+01 -.525E+01 -.585E+01 0.511E-03 0.427E-03 0.899E-03 -.667E+01 0.792E+02 -.294E+01 0.768E+01 -.868E+02 0.228E+01 -.104E+01 0.763E+01 0.653E+00 0.333E-03 -.231E-03 -.208E-03 0.667E+01 0.792E+02 0.294E+01 -.768E+01 -.868E+02 -.228E+01 0.104E+01 0.763E+01 -.653E+00 -.333E-03 -.232E-03 0.208E-03 0.667E+01 -.792E+02 0.294E+01 -.768E+01 0.868E+02 -.228E+01 0.104E+01 -.763E+01 -.653E+00 -.333E-03 0.231E-03 0.208E-03 -.667E+01 -.792E+02 -.294E+01 0.768E+01 0.868E+02 0.228E+01 -.104E+01 -.763E+01 0.653E+00 0.333E-03 0.232E-03 -.208E-03 0.424E+02 -.938E+01 0.195E+02 -.490E+02 0.109E+02 -.234E+02 0.657E+01 -.156E+01 0.384E+01 0.629E-03 -.148E-03 -.416E-03 -.424E+02 -.938E+01 -.195E+02 0.490E+02 0.109E+02 0.234E+02 -.657E+01 -.156E+01 -.384E+01 -.629E-03 -.148E-03 0.416E-03 -.424E+02 0.938E+01 -.195E+02 0.490E+02 -.109E+02 0.234E+02 -.657E+01 0.156E+01 -.384E+01 -.629E-03 0.148E-03 0.416E-03 0.424E+02 0.938E+01 0.195E+02 -.490E+02 -.109E+02 -.234E+02 0.657E+01 0.156E+01 0.384E+01 0.629E-03 0.148E-03 -.416E-03 -.579E+02 0.515E-05 0.137E+02 0.649E+02 0.843E-12 -.161E+02 -.702E+01 0.000E+00 0.237E+01 0.218E-02 -.661E-07 -.111E-04 0.579E+02 -.515E-05 -.137E+02 -.649E+02 -.847E-12 0.161E+02 0.702E+01 0.000E+00 -.237E+01 -.218E-02 0.661E-07 0.111E-04 0.141E+02 0.658E-06 -.805E+02 -.146E+02 0.957E-12 0.887E+02 0.473E+00 0.000E+00 -.813E+01 0.183E-02 -.755E-07 0.108E-02 -.141E+02 -.658E-06 0.805E+02 0.146E+02 -.975E-12 -.887E+02 -.473E+00 0.000E+00 0.813E+01 -.183E-02 0.755E-07 -.108E-02 ----------------------------------------------------------------------------------------------- -.634E-10 -.144E-09 -.745E-10 -.195E-13 0.160E-12 -.114E-12 0.178E-14 -.249E-13 0.249E-13 0.162E-10 0.140E-10 0.580E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24502 0.00000 3.89044 0.055865 0.000000 -0.014290 5.50113 0.00000 5.41641 -0.055865 0.000000 0.014290 2.91215 0.00000 8.70926 0.025326 0.000000 -0.036455 15.83401 0.00000 0.59759 -0.025326 0.000000 0.036455 22.71278 4.98304 7.79163 -0.027052 -0.005899 0.010333 15.66328 4.98304 1.35388 0.027052 -0.005899 -0.010333 5.84833 3.06221 1.43455 0.027052 0.005899 -0.010333 12.89783 3.06221 7.87230 -0.027052 0.005899 0.010333 9.37308 0.00000 4.65343 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.46560 4.02263 4.69376 -0.000000 0.000000 -0.000000 14.28055 4.02263 4.61309 -0.000000 0.000000 -0.000000 19.41315 4.00221 2.19248 -0.009507 0.017592 0.041364 18.96291 4.00221 6.95303 0.009507 0.017592 -0.041364 9.14796 4.04304 7.03370 0.009507 -0.017592 -0.041364 9.59820 4.04304 2.27315 -0.009507 -0.017592 0.041364 21.06987 5.30969 4.71542 0.131789 0.008782 0.036241 17.30619 5.30969 4.43009 -0.131789 0.008782 -0.036241 7.49124 2.73556 4.51076 -0.131789 -0.008782 -0.036241 11.25492 2.73556 4.79609 0.131789 -0.008782 0.036241 16.81715 2.71880 9.17410 0.006914 0.015390 -0.012509 21.55891 2.71880 -0.02859 -0.006914 0.015390 0.012509 11.74396 5.32645 0.05208 -0.006914 -0.015390 0.012509 7.00220 5.32645 9.25477 0.006914 -0.015390 -0.012509 3.90586 0.00000 2.49959 -0.024924 0.000000 -0.015110 14.84029 0.00000 6.80726 0.024924 0.000000 0.015110 2.12647 0.00000 5.58441 -0.011616 0.000000 -0.014872 16.61968 0.00000 3.72244 0.011616 0.000000 0.014872 23.09668 6.26420 1.11924 -0.015848 -0.010611 0.012868 15.27938 6.26420 8.02627 0.015848 -0.010611 -0.012868 5.46443 1.78105 8.10694 0.015848 0.010611 -0.012868 13.28173 1.78105 1.19991 -0.015848 0.010611 0.012868 20.18593 3.79546 8.55113 -0.014669 0.023012 -0.059984 18.19013 3.79546 0.59438 0.014669 0.023012 0.059984 8.37518 4.24979 0.67505 0.014669 -0.023012 0.059984 10.37098 4.24979 8.63180 -0.014669 -0.023012 -0.059984 20.67257 4.21618 3.81536 -0.001495 0.020493 0.046424 17.70350 4.21618 5.33015 0.001495 0.020493 -0.046424 7.88854 3.82907 5.41082 0.001495 -0.020493 -0.046424 10.85761 3.82907 3.89603 -0.001495 -0.020493 0.046424 20.51089 5.09397 6.06817 -0.017306 0.054485 -0.051242 17.86517 5.09397 3.07735 0.017306 0.054485 0.051242 8.05022 2.95128 3.15802 0.017306 -0.054485 0.051242 10.69594 2.95128 6.14884 -0.017306 -0.054485 -0.051242 20.61577 6.62942 4.15885 -0.014602 -0.034936 0.028118 17.76029 6.62942 4.98666 0.014602 -0.034936 -0.028118 7.94534 1.41583 5.06733 0.014602 0.034936 -0.028118 10.80082 1.41583 4.23952 -0.014602 0.034936 0.028118 20.15882 1.38865 8.96168 -0.043028 0.035211 -0.038517 18.21724 1.38865 0.18383 0.043028 0.035211 0.038517 8.40229 6.65660 0.26450 0.043028 -0.035211 0.038517 10.34387 6.65660 9.04235 -0.043028 -0.035211 -0.038517 21.05000 2.97546 1.35588 -0.022080 -0.070006 -0.003976 17.32606 2.97546 7.78963 0.022080 -0.070006 0.003976 7.51111 5.06979 7.87030 0.022080 0.070006 0.003976 11.23505 5.06979 1.43655 -0.022080 0.070006 -0.003976 22.55885 5.39947 4.81371 -0.016369 -0.015479 -0.015231 15.81721 5.39947 4.33180 0.016369 -0.015479 0.015231 6.00226 2.64578 4.41247 0.016369 0.015479 0.015231 12.74390 2.64578 4.89438 -0.016369 0.015479 -0.015231 3.39886 2.67322 0.11835 -0.014922 0.000610 0.032641 15.34730 2.67322 9.18850 0.014922 0.000610 -0.032641 25.16225 5.37203 9.10783 0.014922 -0.000610 -0.032641 13.21381 5.37203 0.03768 -0.014922 -0.000610 0.032641 0.81902 0.00000 2.14351 0.037195 0.000000 0.036991 17.92713 0.00000 7.16334 -0.037195 0.000000 -0.036991 9.85516 0.00000 6.64016 0.001932 0.000000 0.023147 8.89099 0.00000 2.66669 -0.001932 0.000000 -0.023147 3.54371 2.80942 6.11326 0.058503 -0.112882 0.058316 15.20244 2.80942 3.19359 -0.058503 -0.112882 -0.058316 25.01740 5.23583 3.11292 -0.058503 0.112882 -0.058316 13.35867 5.23583 6.03259 0.058503 0.112882 0.058316 20.09763 5.82047 1.49736 -0.041676 0.065865 -0.037202 18.27843 5.82047 7.64816 0.041676 0.065865 0.037202 8.46348 2.22478 7.72882 0.041676 -0.065865 0.037202 10.28268 2.22478 1.57803 -0.041676 -0.065865 -0.037202 19.48606 2.16406 6.16716 0.010010 -0.079608 -0.005094 18.89000 2.16406 2.97835 -0.010010 -0.079608 0.005094 9.07504 5.88119 3.05902 -0.010010 0.079608 0.005094 9.67111 5.88119 6.24783 0.010010 0.079608 -0.005094 3.55794 2.97753 3.19554 0.027618 -0.055633 -0.006013 15.18822 2.97753 6.11131 -0.027618 -0.055633 0.006013 25.00317 5.06772 6.03064 -0.027618 0.055633 0.006013 13.37289 5.06772 3.11487 0.027618 0.055633 -0.006013 12.09382 0.00000 7.89978 0.015673 0.000000 0.001349 6.65233 0.00000 1.40707 -0.015673 0.000000 -0.001349 1.80358 0.00000 2.00234 -0.149864 0.000000 0.008585 16.94258 0.00000 7.30451 0.149864 0.000000 -0.008585 0.75980 0.00000 3.12382 -0.065001 0.000000 -0.113929 17.98636 0.00000 6.18303 0.065001 0.000000 0.113929 10.79412 0.00000 6.99082 0.019999 0.000000 0.079884 7.95203 0.00000 2.31603 -0.019999 0.000000 -0.079884 9.32357 0.00000 7.45577 -0.038464 0.000000 -0.080402 9.42258 0.00000 1.85108 0.038464 0.000000 0.080402 4.17187 2.45483 6.82131 -0.055703 0.049998 -0.092108 14.57429 2.45483 2.48554 0.055703 0.049998 0.092108 24.38924 5.59042 2.40487 0.055703 -0.049998 0.092108 13.98682 5.59042 6.74064 -0.055703 -0.049998 -0.092108 2.99666 2.03923 5.83028 0.028047 -0.006459 -0.002684 15.74950 2.03923 3.47657 -0.028047 -0.006459 0.002684 25.56445 6.00602 3.39590 -0.028047 0.006459 0.002684 12.81161 6.00602 5.74961 0.028047 0.006459 -0.002684 21.04288 5.82095 1.20383 0.048631 -0.024666 -0.071147 17.33318 5.82095 7.94168 -0.048631 -0.024666 0.071147 7.51823 2.22430 8.02235 -0.048631 0.024666 0.071147 11.22793 2.22430 1.28450 0.048631 0.024666 -0.071147 20.12333 6.32242 2.34404 0.053454 -0.030017 0.043924 18.25273 6.32242 6.80147 -0.053454 -0.030017 -0.043924 8.43777 1.72283 6.88214 -0.053454 0.030017 -0.043924 10.30838 1.72283 2.42471 0.053454 0.030017 0.043924 20.29083 1.79403 5.74409 -0.097948 0.060501 0.041502 18.08523 1.79403 3.40142 0.097948 0.060501 -0.041502 8.27028 6.25122 3.48209 0.097948 -0.060501 -0.041502 10.47588 6.25122 5.82476 -0.097948 -0.060501 0.041502 19.23206 1.52171 6.86281 0.040334 0.021901 -0.062384 19.14400 1.52171 2.28270 -0.040334 0.021901 0.062384 9.32905 6.52354 2.36337 -0.040334 -0.021901 0.062384 9.41711 6.52354 6.94348 0.040334 -0.021901 -0.062384 3.68355 2.00040 3.10513 -0.005514 0.060919 0.009253 15.06260 2.00040 6.20172 0.005514 0.060919 -0.009253 24.87755 6.04485 6.12105 0.005514 -0.060919 -0.009253 13.49851 6.04485 3.02446 -0.005514 -0.060919 0.009253 22.34856 3.16121 2.53944 -0.005301 0.023242 0.016383 16.02750 3.16121 6.60607 0.005301 0.023242 -0.016383 6.21255 4.88405 6.68674 0.005301 -0.023242 -0.016383 12.53361 4.88405 2.62011 -0.005301 -0.023242 0.016383 13.04383 0.00000 7.60948 0.008595 0.000000 0.019138 5.70232 0.00000 1.69737 -0.008595 0.000000 -0.019138 12.06187 0.00000 8.88013 0.003240 0.000000 0.015118 6.68428 0.00000 0.42672 -0.003240 0.000000 -0.015118 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5499666751 eV energy without entropy= -688.5499666751 energy(sigma->0) = -688.54996668 d Force = 0.1642868E-01[ 0.131E-01, 0.198E-01] d Energy = 0.1637972E-01 0.490E-04 d Force =-0.1915019E+01[-0.187E+01,-0.196E+01] d Ewald = 0.1376253E+01-0.329E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016380 1 .order -0.016307 -0.019805 -0.012810 (g-gl).g = 0.661E-01 g.g = 0.698E-01 gl.gl = 0.504E-01 g(Force) = 0.696E-01 g(Stress)= 0.172E-03 ortho = 0.981E-03 gamma = 1.31215 trial = 0.27874 opt step = 0.71854 (harmonic = 0.78917) maximal distance =0.04352054 next E = -688.560358 (d E = -0.02677) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3054422E-01 (-0.1452771E+01) number of electron 559.9999970 magnetization augmentation part 35.1310937 magnetization free energy = -0.675999845646E+03 energy without entropy= -0.675999845646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2613536E-01 (-0.3054601E-01) number of electron 559.9999970 magnetization augmentation part 35.1477326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9704 0.9704 free energy = -0.676025981003E+03 energy without entropy= -0.676025981003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1811692E-02 (-0.5834801E-03) number of electron 559.9999970 magnetization augmentation part 35.1520524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5075 1.0337 1.9813 free energy = -0.676024169311E+03 energy without entropy= -0.676024169311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.2845337E-03 (-0.3964652E-03) number of electron 559.9999970 magnetization augmentation part 35.1503475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4342 2.2386 1.0320 1.0320 free energy = -0.676023884777E+03 energy without entropy= -0.676023884777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1873339E-04 (-0.7412729E-04) number of electron 559.9999970 magnetization augmentation part 35.1490306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3661 2.4067 0.8087 1.1245 1.1245 free energy = -0.676023903511E+03 energy without entropy= -0.676023903511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.6595263E-05 (-0.1208916E-04) number of electron 559.9999970 magnetization augmentation part 35.1491003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 2.4097 1.1866 1.1076 1.1030 1.1030 free energy = -0.676023910106E+03 energy without entropy= -0.676023910106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) : 0.5155038E-05 (-0.1780717E-05) number of electron 559.9999970 magnetization augmentation part 35.1491003 magnetization free energy = -0.676023904951E+03 energy without entropy= -0.676023904951E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3084 2 -35.3084 3 -35.0462 4 -35.0462 5 -34.8403 6 -34.8403 7 -34.8403 8 -34.8403 9 -38.8679 10 -39.5208 11 -38.8248 12 -38.8248 13 -38.7571 14 -38.7571 15 -38.7571 16 -38.7571 17 -94.9250 18 -94.9250 19 -94.9250 20 -94.9250 21 -94.7601 22 -94.7601 23 -94.7601 24 -94.7601 25 -93.8544 26 -93.8544 27 -93.5201 28 -93.5201 29 -93.1604 30 -93.1604 31 -93.1604 32 -93.1604 33 -74.3077 34 -74.3077 35 -74.3077 36 -74.3077 37 -74.3738 38 -74.3738 39 -74.3738 40 -74.3738 41 -74.4336 42 -74.4336 43 -74.4336 44 -74.4336 45 -74.6153 46 -74.6153 47 -74.6153 48 -74.6153 49 -74.5177 50 -74.5177 51 -74.5177 52 -74.5177 53 -74.4121 54 -74.4121 55 -74.4121 56 -74.4121 57 -74.5249 58 -74.5249 59 -74.5249 60 -74.5249 61 -74.0735 62 -74.0735 63 -74.0735 64 -74.0735 65 -75.4956 66 -75.4956 67 -74.7801 68 -74.7801 69 -75.0599 70 -75.0599 71 -75.0599 72 -75.0599 73 -74.6094 74 -74.6094 75 -74.6094 76 -74.6094 77 -75.0280 78 -75.0280 79 -75.0280 80 -75.0280 81 -74.8986 82 -74.8986 83 -74.8986 84 -74.8986 85 -74.9426 86 -74.9426 87 -38.7598 88 -38.7598 89 -39.2506 90 -39.2506 91 -37.8492 92 -37.8492 93 -38.8734 94 -38.8734 95 -38.1418 96 -38.1419 97 -38.1418 98 -38.1419 99 -38.6795 100 -38.6795 101 -38.6795 102 -38.6795 103 -37.9808 104 -37.9808 105 -37.9808 106 -37.9808 107 -38.2996 108 -38.2996 109 -38.2996 110 -38.2996 111 -38.6568 112 -38.6568 113 -38.6568 114 -38.6568 115 -38.7269 116 -38.7269 117 -38.7269 118 -38.7269 119 -38.4628 120 -38.4628 121 -38.4628 122 -38.4628 123 -38.1132 124 -38.1132 125 -38.1132 126 -38.1132 127 -38.4129 128 -38.4129 129 -38.5989 130 -38.5989 E-fermi : -0.1355 XC(G=0): -8.6452 alpha+bet : -7.8892 Fermi energy: -0.1354635233 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0325 2.00000 2 -28.0325 2.00000 3 -27.7846 2.00000 4 -27.7846 2.00000 5 -27.5760 2.00000 6 -27.5760 2.00000 7 -27.5695 2.00000 8 -27.5694 2.00000 9 -23.3990 2.00000 10 -23.3896 2.00000 11 -23.3294 2.00000 12 -23.3267 2.00000 13 -23.1872 2.00000 14 -23.1785 2.00000 15 -23.1239 2.00000 16 -23.1171 2.00000 17 -20.2088 2.00000 18 -20.1949 2.00000 19 -19.8510 2.00000 20 -19.8329 2.00000 21 -19.7803 2.00000 22 -19.7771 2.00000 23 -19.7551 2.00000 24 -19.7309 2.00000 25 -19.6904 2.00000 26 -19.6832 2.00000 27 -19.6752 2.00000 28 -19.6624 2.00000 29 -19.5986 2.00000 30 -19.5920 2.00000 31 -19.5424 2.00000 32 -19.5341 2.00000 33 -19.5037 2.00000 34 -19.4930 2.00000 35 -19.4575 2.00000 36 -19.4226 2.00000 37 -19.2590 2.00000 38 -19.2237 2.00000 39 -19.2036 2.00000 40 -19.1847 2.00000 41 -19.1545 2.00000 42 -19.1508 2.00000 43 -19.1189 2.00000 44 -19.0968 2.00000 45 -19.0958 2.00000 46 -19.0939 2.00000 47 -19.0829 2.00000 48 -19.0560 2.00000 49 -19.0473 2.00000 50 -19.0245 2.00000 51 -19.0153 2.00000 52 -19.0025 2.00000 53 -18.9806 2.00000 54 -18.9609 2.00000 55 -18.9278 2.00000 56 -18.9233 2.00000 57 -18.8899 2.00000 58 -18.8871 2.00000 59 -18.8703 2.00000 60 -18.8530 2.00000 61 -18.8128 2.00000 62 -18.7995 2.00000 63 -13.5394 2.00000 64 -13.5379 2.00000 65 -13.0664 2.00000 66 -13.0662 2.00000 67 -12.9288 2.00000 68 -12.9266 2.00000 69 -12.7924 2.00000 70 -12.7906 2.00000 71 -11.5593 2.00000 72 -11.5590 2.00000 73 -11.5302 2.00000 74 -11.5281 2.00000 75 -11.5104 2.00000 76 -11.5103 2.00000 77 -11.3286 2.00000 78 -11.3280 2.00000 79 -11.2872 2.00000 80 -11.2833 2.00000 81 -11.2739 2.00000 82 -11.2727 2.00000 83 -11.1662 2.00000 84 -11.1583 2.00000 85 -11.1279 2.00000 86 -11.1209 2.00000 87 -11.0942 2.00000 88 -11.0921 2.00000 89 -11.0753 2.00000 90 -11.0742 2.00000 91 -11.0718 2.00000 92 -11.0715 2.00000 93 -11.0567 2.00000 94 -11.0566 2.00000 95 -9.4693 2.00000 96 -9.2808 2.00000 97 -9.2370 2.00000 98 -9.1758 2.00000 99 -9.0515 2.00000 100 -8.8880 2.00000 101 -8.8515 2.00000 102 -8.7131 2.00000 103 -8.0812 2.00000 104 -8.0385 2.00000 105 -7.7509 2.00000 106 -7.7238 2.00000 107 -7.7005 2.00000 108 -7.6972 2.00000 109 -7.6570 2.00000 110 -7.6243 2.00000 111 -7.5753 2.00000 112 -7.5256 2.00000 113 -7.5005 2.00000 114 -7.4891 2.00000 115 -7.4768 2.00000 116 -7.4470 2.00000 117 -7.4146 2.00000 118 -7.3854 2.00000 119 -7.3267 2.00000 120 -7.3216 2.00000 121 -7.2447 2.00000 122 -7.1758 2.00000 123 -7.0691 2.00000 124 -6.9912 2.00000 125 -6.9812 2.00000 126 -6.9544 2.00000 127 -6.9537 2.00000 128 -6.8661 2.00000 129 -6.8085 2.00000 130 -6.7410 2.00000 131 -6.6053 2.00000 132 -6.6018 2.00000 133 -6.5895 2.00000 134 -6.5701 2.00000 135 -6.5176 2.00000 136 -6.4798 2.00000 137 -6.4315 2.00000 138 -6.3580 2.00000 139 -6.3327 2.00000 140 -6.2502 2.00000 141 -6.2330 2.00000 142 -6.2027 2.00000 143 -6.1135 2.00000 144 -6.1037 2.00000 145 -6.0129 2.00000 146 -5.9902 2.00000 147 -5.8088 2.00000 148 -5.7682 2.00000 149 -5.3895 2.00000 150 -5.3180 2.00000 151 -5.3069 2.00000 152 -5.2667 2.00000 153 -5.2653 2.00000 154 -5.1860 2.00000 155 -4.9611 2.00000 156 -4.8701 2.00000 157 -4.8551 2.00000 158 -4.6776 2.00000 159 -4.6330 2.00000 160 -4.6150 2.00000 161 -4.5629 2.00000 162 -4.4424 2.00000 163 -4.4266 2.00000 164 -4.3745 2.00000 165 -4.2828 2.00000 166 -4.2826 2.00000 167 -4.1033 2.00000 168 -4.0787 2.00000 169 -3.7743 2.00000 170 -3.6701 2.00000 171 -3.6502 2.00000 172 -3.6299 2.00000 173 -3.5256 2.00000 174 -3.5052 2.00000 175 -3.4956 2.00000 176 -3.4645 2.00000 177 -3.4513 2.00000 178 -3.4421 2.00000 179 -3.4025 2.00000 180 -3.3981 2.00000 181 -3.3933 2.00000 182 -3.3301 2.00000 183 -3.2656 2.00000 184 -3.2642 2.00000 185 -3.2445 2.00000 186 -3.2091 2.00000 187 -3.1813 2.00000 188 -3.1153 2.00000 189 -3.1080 2.00000 190 -3.0715 2.00000 191 -3.0508 2.00000 192 -2.9910 2.00000 193 -2.9804 2.00000 194 -2.9618 2.00000 195 -2.9422 2.00000 196 -2.9093 2.00000 197 -2.8662 2.00000 198 -2.8367 2.00000 199 -2.8013 2.00000 200 -2.7571 2.00000 201 -2.7538 2.00000 202 -2.6621 2.00000 203 -2.6210 2.00000 204 -2.6097 2.00000 205 -2.5878 2.00000 206 -2.5567 2.00000 207 -2.5450 2.00000 208 -2.4862 2.00000 209 -2.4576 2.00000 210 -2.4122 2.00000 211 -2.3627 2.00000 212 -2.3188 2.00000 213 -2.2905 2.00000 214 -2.2480 2.00000 215 -2.1549 2.00000 216 -2.1386 2.00000 217 -2.0742 2.00000 218 -2.0526 2.00000 219 -2.0086 2.00000 220 -1.9424 2.00000 221 -1.9002 2.00000 222 -1.8839 2.00000 223 -1.8104 2.00000 224 -1.7947 2.00000 225 -1.7933 2.00000 226 -1.7767 2.00000 227 -1.7553 2.00000 228 -1.7154 2.00000 229 -1.6672 2.00000 230 -1.6501 2.00000 231 -1.6202 2.00000 232 -1.5958 2.00000 233 -1.5700 2.00000 234 -1.5562 2.00000 235 -1.5059 2.00000 236 -1.4943 2.00000 237 -1.3676 2.00000 238 -1.3560 2.00000 239 -1.3538 2.00000 240 -1.3226 2.00000 241 -1.2994 2.00000 242 -1.2571 2.00000 243 -1.2434 2.00000 244 -1.2369 2.00000 245 -1.1892 2.00000 246 -1.1422 2.00000 247 -1.1317 2.00000 248 -1.1214 2.00000 249 -1.0838 2.00000 250 -1.0727 2.00000 251 -1.0497 2.00000 252 -1.0255 2.00000 253 -1.0101 2.00000 254 -0.9845 2.00000 255 -0.9688 2.00000 256 -0.9606 2.00000 257 -0.9583 2.00000 258 -0.9447 2.00000 259 -0.9157 2.00000 260 -0.8922 2.00000 261 -0.8796 2.00000 262 -0.8767 2.00000 263 -0.8698 2.00000 264 -0.8286 2.00000 265 -0.8249 2.00000 266 -0.8143 2.00000 267 -0.8061 2.00000 268 -0.7971 2.00000 269 -0.7659 2.00000 270 -0.7533 2.00000 271 -0.7294 2.00000 272 -0.7263 2.00000 273 -0.6930 2.00000 274 -0.6875 2.00000 275 -0.6187 2.00000 276 -0.6028 2.00000 277 -0.5986 2.00000 278 -0.5977 2.00000 279 -0.4231 2.00000 280 -0.4064 2.00000 281 4.6094 0.00000 282 5.7090 0.00000 283 5.8749 0.00000 284 6.2874 0.00000 285 6.4957 0.00000 286 6.5418 0.00000 287 6.5678 0.00000 288 6.7152 0.00000 289 6.7342 0.00000 290 6.8051 0.00000 291 7.0365 0.00000 292 7.0849 0.00000 293 7.0894 0.00000 294 7.1758 0.00000 295 7.2672 0.00000 296 7.2897 0.00000 297 7.3897 0.00000 298 7.4354 0.00000 299 7.4641 0.00000 300 7.5501 0.00000 301 7.6938 0.00000 302 7.7152 0.00000 303 7.7339 0.00000 304 7.7416 0.00000 305 7.8084 0.00000 306 7.8434 0.00000 307 7.8641 0.00000 308 7.8766 0.00000 309 7.9210 0.00000 310 8.0130 0.00000 311 8.0145 0.00000 312 8.0152 0.00000 313 8.0218 0.00000 314 8.1164 0.00000 315 8.1482 0.00000 316 8.1679 0.00000 317 8.2084 0.00000 318 8.2116 0.00000 319 8.2147 0.00000 320 8.2731 0.00000 321 8.2789 0.00000 322 8.2843 0.00000 323 8.3276 0.00000 324 8.3696 0.00000 325 8.4402 0.00000 326 8.4517 0.00000 327 8.5507 0.00000 328 8.5598 0.00000 329 8.5696 0.00000 330 8.6461 0.00000 331 8.6624 0.00000 332 8.6724 0.00000 333 8.6853 0.00000 334 8.7016 0.00000 335 8.7732 0.00000 336 8.7789 0.00000 337 8.7867 0.00000 338 8.8121 0.00000 339 8.8287 0.00000 340 8.8461 0.00000 341 8.9144 0.00000 342 8.9178 0.00000 343 8.9465 0.00000 344 9.0444 0.00000 345 9.0500 0.00000 346 9.0548 0.00000 347 9.0569 0.00000 348 9.0765 0.00000 349 9.0829 0.00000 350 9.1919 0.00000 351 9.2169 0.00000 352 9.2177 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0325 2.00000 2 -28.0325 2.00000 3 -27.7846 2.00000 4 -27.7846 2.00000 5 -27.5760 2.00000 6 -27.5760 2.00000 7 -27.5695 2.00000 8 -27.5695 2.00000 9 -23.3982 2.00000 10 -23.3905 2.00000 11 -23.3303 2.00000 12 -23.3258 2.00000 13 -23.1877 2.00000 14 -23.1781 2.00000 15 -23.1233 2.00000 16 -23.1176 2.00000 17 -20.2088 2.00000 18 -20.1948 2.00000 19 -19.8503 2.00000 20 -19.8331 2.00000 21 -19.7797 2.00000 22 -19.7795 2.00000 23 -19.7522 2.00000 24 -19.7320 2.00000 25 -19.6922 2.00000 26 -19.6845 2.00000 27 -19.6690 2.00000 28 -19.6643 2.00000 29 -19.5982 2.00000 30 -19.5960 2.00000 31 -19.5389 2.00000 32 -19.5371 2.00000 33 -19.5025 2.00000 34 -19.4931 2.00000 35 -19.4562 2.00000 36 -19.4237 2.00000 37 -19.2533 2.00000 38 -19.2245 2.00000 39 -19.2095 2.00000 40 -19.1853 2.00000 41 -19.1578 2.00000 42 -19.1474 2.00000 43 -19.1179 2.00000 44 -19.1037 2.00000 45 -19.0978 2.00000 46 -19.0926 2.00000 47 -19.0749 2.00000 48 -19.0619 2.00000 49 -19.0402 2.00000 50 -19.0200 2.00000 51 -19.0145 2.00000 52 -19.0028 2.00000 53 -18.9868 2.00000 54 -18.9604 2.00000 55 -18.9294 2.00000 56 -18.9228 2.00000 57 -18.8884 2.00000 58 -18.8879 2.00000 59 -18.8695 2.00000 60 -18.8536 2.00000 61 -18.8134 2.00000 62 -18.7991 2.00000 63 -13.5388 2.00000 64 -13.5385 2.00000 65 -13.0666 2.00000 66 -13.0660 2.00000 67 -12.9281 2.00000 68 -12.9274 2.00000 69 -12.7917 2.00000 70 -12.7911 2.00000 71 -11.5596 2.00000 72 -11.5589 2.00000 73 -11.5296 2.00000 74 -11.5287 2.00000 75 -11.5103 2.00000 76 -11.5102 2.00000 77 -11.3283 2.00000 78 -11.3283 2.00000 79 -11.2862 2.00000 80 -11.2851 2.00000 81 -11.2736 2.00000 82 -11.2728 2.00000 83 -11.1626 2.00000 84 -11.1624 2.00000 85 -11.1241 2.00000 86 -11.1240 2.00000 87 -11.0932 2.00000 88 -11.0931 2.00000 89 -11.0750 2.00000 90 -11.0744 2.00000 91 -11.0720 2.00000 92 -11.0716 2.00000 93 -11.0568 2.00000 94 -11.0567 2.00000 95 -9.4312 2.00000 96 -9.3740 2.00000 97 -9.2018 2.00000 98 -9.1298 2.00000 99 -9.0474 2.00000 100 -8.9374 2.00000 101 -8.8203 2.00000 102 -8.7297 2.00000 103 -8.0809 2.00000 104 -8.0394 2.00000 105 -7.7433 2.00000 106 -7.7271 2.00000 107 -7.7013 2.00000 108 -7.6971 2.00000 109 -7.6504 2.00000 110 -7.6378 2.00000 111 -7.5498 2.00000 112 -7.5481 2.00000 113 -7.4961 2.00000 114 -7.4906 2.00000 115 -7.4513 2.00000 116 -7.4459 2.00000 117 -7.3942 2.00000 118 -7.3886 2.00000 119 -7.3473 2.00000 120 -7.3274 2.00000 121 -7.1785 2.00000 122 -7.1536 2.00000 123 -7.1241 2.00000 124 -7.0892 2.00000 125 -6.9972 2.00000 126 -6.9938 2.00000 127 -6.9428 2.00000 128 -6.8467 2.00000 129 -6.7325 2.00000 130 -6.7034 2.00000 131 -6.6564 2.00000 132 -6.6253 2.00000 133 -6.5575 2.00000 134 -6.5214 2.00000 135 -6.5184 2.00000 136 -6.4728 2.00000 137 -6.4579 2.00000 138 -6.4043 2.00000 139 -6.3019 2.00000 140 -6.2765 2.00000 141 -6.2160 2.00000 142 -6.2093 2.00000 143 -6.1070 2.00000 144 -6.1053 2.00000 145 -6.0152 2.00000 146 -5.9840 2.00000 147 -5.8041 2.00000 148 -5.7753 2.00000 149 -5.3731 2.00000 150 -5.3342 2.00000 151 -5.2998 2.00000 152 -5.2811 2.00000 153 -5.2642 2.00000 154 -5.1903 2.00000 155 -4.9184 2.00000 156 -4.9103 2.00000 157 -4.7901 2.00000 158 -4.7432 2.00000 159 -4.6306 2.00000 160 -4.6193 2.00000 161 -4.5120 2.00000 162 -4.4603 2.00000 163 -4.4324 2.00000 164 -4.3840 2.00000 165 -4.2968 2.00000 166 -4.2777 2.00000 167 -4.1097 2.00000 168 -4.0720 2.00000 169 -3.7907 2.00000 170 -3.6794 2.00000 171 -3.6321 2.00000 172 -3.6076 2.00000 173 -3.5394 2.00000 174 -3.5252 2.00000 175 -3.4858 2.00000 176 -3.4647 2.00000 177 -3.4590 2.00000 178 -3.4534 2.00000 179 -3.4256 2.00000 180 -3.4047 2.00000 181 -3.3760 2.00000 182 -3.3401 2.00000 183 -3.2725 2.00000 184 -3.2356 2.00000 185 -3.2070 2.00000 186 -3.2000 2.00000 187 -3.1753 2.00000 188 -3.1166 2.00000 189 -3.1137 2.00000 190 -3.0891 2.00000 191 -3.0228 2.00000 192 -3.0135 2.00000 193 -2.9736 2.00000 194 -2.9410 2.00000 195 -2.9400 2.00000 196 -2.9070 2.00000 197 -2.8980 2.00000 198 -2.8761 2.00000 199 -2.8181 2.00000 200 -2.7561 2.00000 201 -2.6869 2.00000 202 -2.6679 2.00000 203 -2.6162 2.00000 204 -2.6082 2.00000 205 -2.5836 2.00000 206 -2.5776 2.00000 207 -2.5086 2.00000 208 -2.4944 2.00000 209 -2.4544 2.00000 210 -2.4213 2.00000 211 -2.3484 2.00000 212 -2.3448 2.00000 213 -2.2668 2.00000 214 -2.2568 2.00000 215 -2.1456 2.00000 216 -2.1263 2.00000 217 -2.0892 2.00000 218 -2.0785 2.00000 219 -1.9983 2.00000 220 -1.9582 2.00000 221 -1.9128 2.00000 222 -1.9036 2.00000 223 -1.8241 2.00000 224 -1.8037 2.00000 225 -1.7536 2.00000 226 -1.7488 2.00000 227 -1.7356 2.00000 228 -1.6926 2.00000 229 -1.6845 2.00000 230 -1.6666 2.00000 231 -1.6293 2.00000 232 -1.6039 2.00000 233 -1.5752 2.00000 234 -1.5198 2.00000 235 -1.5171 2.00000 236 -1.4899 2.00000 237 -1.3832 2.00000 238 -1.3470 2.00000 239 -1.3321 2.00000 240 -1.3289 2.00000 241 -1.3018 2.00000 242 -1.2690 2.00000 243 -1.2486 2.00000 244 -1.2464 2.00000 245 -1.2095 2.00000 246 -1.1416 2.00000 247 -1.1245 2.00000 248 -1.1056 2.00000 249 -1.0761 2.00000 250 -1.0753 2.00000 251 -1.0604 2.00000 252 -1.0348 2.00000 253 -1.0119 2.00000 254 -0.9940 2.00000 255 -0.9814 2.00000 256 -0.9629 2.00000 257 -0.9399 2.00000 258 -0.9176 2.00000 259 -0.9124 2.00000 260 -0.8836 2.00000 261 -0.8830 2.00000 262 -0.8731 2.00000 263 -0.8684 2.00000 264 -0.8340 2.00000 265 -0.8305 2.00000 266 -0.8095 2.00000 267 -0.7940 2.00000 268 -0.7887 2.00000 269 -0.7819 2.00000 270 -0.7652 2.00000 271 -0.7328 2.00000 272 -0.7215 2.00000 273 -0.7151 2.00000 274 -0.6914 2.00000 275 -0.6437 2.00000 276 -0.6083 2.00000 277 -0.5995 2.00000 278 -0.5472 2.00000 279 -0.4286 2.00000 280 -0.4174 2.00000 281 4.9191 0.00000 282 5.1672 0.00000 283 6.0199 0.00000 284 6.1964 0.00000 285 6.4001 0.00000 286 6.5621 0.00000 287 6.5847 0.00000 288 6.6771 0.00000 289 6.8556 0.00000 290 6.9073 0.00000 291 7.0664 0.00000 292 7.1028 0.00000 293 7.2387 0.00000 294 7.2566 0.00000 295 7.2872 0.00000 296 7.3545 0.00000 297 7.3882 0.00000 298 7.4761 0.00000 299 7.4797 0.00000 300 7.5437 0.00000 301 7.6413 0.00000 302 7.6481 0.00000 303 7.6841 0.00000 304 7.7129 0.00000 305 7.7538 0.00000 306 7.7972 0.00000 307 7.8783 0.00000 308 7.9051 0.00000 309 7.9350 0.00000 310 7.9824 0.00000 311 7.9829 0.00000 312 8.0259 0.00000 313 8.0303 0.00000 314 8.0865 0.00000 315 8.0946 0.00000 316 8.1640 0.00000 317 8.1641 0.00000 318 8.1951 0.00000 319 8.2423 0.00000 320 8.2486 0.00000 321 8.3037 0.00000 322 8.3104 0.00000 323 8.4062 0.00000 324 8.4142 0.00000 325 8.4241 0.00000 326 8.4652 0.00000 327 8.4758 0.00000 328 8.5128 0.00000 329 8.5555 0.00000 330 8.5681 0.00000 331 8.5944 0.00000 332 8.6398 0.00000 333 8.6800 0.00000 334 8.6922 0.00000 335 8.7339 0.00000 336 8.7578 0.00000 337 8.7858 0.00000 338 8.8312 0.00000 339 8.8832 0.00000 340 8.8951 0.00000 341 8.9362 0.00000 342 8.9427 0.00000 343 8.9987 0.00000 344 9.0073 0.00000 345 9.0205 0.00000 346 9.0423 0.00000 347 9.1007 0.00000 348 9.1211 0.00000 349 9.1517 0.00000 350 9.1827 0.00000 351 9.1936 0.00000 352 9.2277 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0325 2.00000 2 -28.0325 2.00000 3 -27.7846 2.00000 4 -27.7846 2.00000 5 -27.5760 2.00000 6 -27.5760 2.00000 7 -27.5695 2.00000 8 -27.5694 2.00000 9 -23.3974 2.00000 10 -23.3913 2.00000 11 -23.3313 2.00000 12 -23.3249 2.00000 13 -23.1882 2.00000 14 -23.1776 2.00000 15 -23.1228 2.00000 16 -23.1181 2.00000 17 -20.2088 2.00000 18 -20.1948 2.00000 19 -19.8494 2.00000 20 -19.8326 2.00000 21 -19.7812 2.00000 22 -19.7798 2.00000 23 -19.7493 2.00000 24 -19.7355 2.00000 25 -19.6979 2.00000 26 -19.6761 2.00000 27 -19.6683 2.00000 28 -19.6656 2.00000 29 -19.6044 2.00000 30 -19.5928 2.00000 31 -19.5380 2.00000 32 -19.5377 2.00000 33 -19.5014 2.00000 34 -19.4936 2.00000 35 -19.4554 2.00000 36 -19.4239 2.00000 37 -19.2493 2.00000 38 -19.2251 2.00000 39 -19.2133 2.00000 40 -19.1858 2.00000 41 -19.1662 2.00000 42 -19.1401 2.00000 43 -19.1206 2.00000 44 -19.0997 2.00000 45 -19.0991 2.00000 46 -19.0909 2.00000 47 -19.0771 2.00000 48 -19.0620 2.00000 49 -19.0373 2.00000 50 -19.0182 2.00000 51 -19.0104 2.00000 52 -19.0017 2.00000 53 -18.9960 2.00000 54 -18.9601 2.00000 55 -18.9291 2.00000 56 -18.9218 2.00000 57 -18.8893 2.00000 58 -18.8875 2.00000 59 -18.8690 2.00000 60 -18.8542 2.00000 61 -18.8141 2.00000 62 -18.7985 2.00000 63 -13.5392 2.00000 64 -13.5381 2.00000 65 -13.0670 2.00000 66 -13.0656 2.00000 67 -12.9282 2.00000 68 -12.9272 2.00000 69 -12.7928 2.00000 70 -12.7899 2.00000 71 -11.5598 2.00000 72 -11.5589 2.00000 73 -11.5292 2.00000 74 -11.5290 2.00000 75 -11.5105 2.00000 76 -11.5101 2.00000 77 -11.3286 2.00000 78 -11.3280 2.00000 79 -11.2862 2.00000 80 -11.2848 2.00000 81 -11.2738 2.00000 82 -11.2733 2.00000 83 -11.1666 2.00000 84 -11.1575 2.00000 85 -11.1273 2.00000 86 -11.1223 2.00000 87 -11.0947 2.00000 88 -11.0916 2.00000 89 -11.0757 2.00000 90 -11.0734 2.00000 91 -11.0727 2.00000 92 -11.0710 2.00000 93 -11.0569 2.00000 94 -11.0567 2.00000 95 -9.4709 2.00000 96 -9.2687 2.00000 97 -9.2193 2.00000 98 -9.1471 2.00000 99 -9.0786 2.00000 100 -8.9300 2.00000 101 -8.8974 2.00000 102 -8.6511 2.00000 103 -8.0806 2.00000 104 -8.0438 2.00000 105 -7.7359 2.00000 106 -7.7319 2.00000 107 -7.7137 2.00000 108 -7.6964 2.00000 109 -7.6549 2.00000 110 -7.6238 2.00000 111 -7.5935 2.00000 112 -7.5049 2.00000 113 -7.4991 2.00000 114 -7.4837 2.00000 115 -7.4408 2.00000 116 -7.4287 2.00000 117 -7.4225 2.00000 118 -7.3923 2.00000 119 -7.3386 2.00000 120 -7.3307 2.00000 121 -7.2154 2.00000 122 -7.1665 2.00000 123 -7.1097 2.00000 124 -7.0323 2.00000 125 -7.0252 2.00000 126 -6.9644 2.00000 127 -6.9563 2.00000 128 -6.8187 2.00000 129 -6.8177 2.00000 130 -6.7498 2.00000 131 -6.5907 2.00000 132 -6.5804 2.00000 133 -6.5616 2.00000 134 -6.5247 2.00000 135 -6.4933 2.00000 136 -6.4848 2.00000 137 -6.4577 2.00000 138 -6.4418 2.00000 139 -6.3220 2.00000 140 -6.2515 2.00000 141 -6.2210 2.00000 142 -6.1975 2.00000 143 -6.1170 2.00000 144 -6.1013 2.00000 145 -6.0218 2.00000 146 -5.9747 2.00000 147 -5.7992 2.00000 148 -5.7824 2.00000 149 -5.3692 2.00000 150 -5.3337 2.00000 151 -5.3266 2.00000 152 -5.2847 2.00000 153 -5.2326 2.00000 154 -5.1915 2.00000 155 -4.9438 2.00000 156 -4.8878 2.00000 157 -4.7783 2.00000 158 -4.7123 2.00000 159 -4.6942 2.00000 160 -4.5877 2.00000 161 -4.5199 2.00000 162 -4.4874 2.00000 163 -4.3990 2.00000 164 -4.3928 2.00000 165 -4.3088 2.00000 166 -4.2784 2.00000 167 -4.1045 2.00000 168 -4.0726 2.00000 169 -3.8019 2.00000 170 -3.6518 2.00000 171 -3.6468 2.00000 172 -3.6209 2.00000 173 -3.5206 2.00000 174 -3.5126 2.00000 175 -3.5105 2.00000 176 -3.4766 2.00000 177 -3.4715 2.00000 178 -3.4279 2.00000 179 -3.4204 2.00000 180 -3.4181 2.00000 181 -3.3837 2.00000 182 -3.3276 2.00000 183 -3.2473 2.00000 184 -3.2443 2.00000 185 -3.2376 2.00000 186 -3.2160 2.00000 187 -3.1481 2.00000 188 -3.1285 2.00000 189 -3.1095 2.00000 190 -3.0716 2.00000 191 -3.0415 2.00000 192 -2.9982 2.00000 193 -2.9849 2.00000 194 -2.9468 2.00000 195 -2.9378 2.00000 196 -2.9030 2.00000 197 -2.8836 2.00000 198 -2.8742 2.00000 199 -2.7746 2.00000 200 -2.7665 2.00000 201 -2.6881 2.00000 202 -2.6351 2.00000 203 -2.6167 2.00000 204 -2.6069 2.00000 205 -2.5958 2.00000 206 -2.5856 2.00000 207 -2.5607 2.00000 208 -2.4657 2.00000 209 -2.4507 2.00000 210 -2.4286 2.00000 211 -2.3826 2.00000 212 -2.3201 2.00000 213 -2.2567 2.00000 214 -2.2472 2.00000 215 -2.1648 2.00000 216 -2.1231 2.00000 217 -2.0783 2.00000 218 -2.0654 2.00000 219 -2.0256 2.00000 220 -1.9707 2.00000 221 -1.9038 2.00000 222 -1.8550 2.00000 223 -1.8347 2.00000 224 -1.8052 2.00000 225 -1.7962 2.00000 226 -1.7478 2.00000 227 -1.7290 2.00000 228 -1.7212 2.00000 229 -1.6974 2.00000 230 -1.6490 2.00000 231 -1.6331 2.00000 232 -1.5785 2.00000 233 -1.5709 2.00000 234 -1.5193 2.00000 235 -1.5180 2.00000 236 -1.4883 2.00000 237 -1.3963 2.00000 238 -1.3310 2.00000 239 -1.3280 2.00000 240 -1.3127 2.00000 241 -1.3052 2.00000 242 -1.2937 2.00000 243 -1.2643 2.00000 244 -1.2391 2.00000 245 -1.2309 2.00000 246 -1.1476 2.00000 247 -1.1181 2.00000 248 -1.0970 2.00000 249 -1.0866 2.00000 250 -1.0767 2.00000 251 -1.0250 2.00000 252 -1.0140 2.00000 253 -1.0102 2.00000 254 -0.9814 2.00000 255 -0.9720 2.00000 256 -0.9653 2.00000 257 -0.9551 2.00000 258 -0.9204 2.00000 259 -0.9002 2.00000 260 -0.8980 2.00000 261 -0.8936 2.00000 262 -0.8800 2.00000 263 -0.8778 2.00000 264 -0.8467 2.00000 265 -0.8377 2.00000 266 -0.8246 2.00000 267 -0.7995 2.00000 268 -0.7839 2.00000 269 -0.7597 2.00000 270 -0.7417 2.00000 271 -0.7340 2.00000 272 -0.7338 2.00000 273 -0.7164 2.00000 274 -0.6946 2.00000 275 -0.6470 2.00000 276 -0.6153 2.00000 277 -0.6002 2.00000 278 -0.5452 2.00000 279 -0.4217 2.00000 280 -0.4142 2.00000 281 5.0911 0.00000 282 5.3412 0.00000 283 5.4371 0.00000 284 6.1169 0.00000 285 6.3694 0.00000 286 6.5553 0.00000 287 6.7326 0.00000 288 6.8612 0.00000 289 6.8818 0.00000 290 6.9067 0.00000 291 7.1006 0.00000 292 7.1339 0.00000 293 7.3006 0.00000 294 7.3104 0.00000 295 7.3247 0.00000 296 7.3622 0.00000 297 7.3885 0.00000 298 7.4613 0.00000 299 7.4998 0.00000 300 7.5077 0.00000 301 7.5429 0.00000 302 7.6442 0.00000 303 7.7032 0.00000 304 7.7493 0.00000 305 7.8103 0.00000 306 7.8351 0.00000 307 7.8418 0.00000 308 7.8683 0.00000 309 7.9440 0.00000 310 7.9572 0.00000 311 7.9695 0.00000 312 8.0061 0.00000 313 8.0261 0.00000 314 8.0412 0.00000 315 8.1234 0.00000 316 8.1426 0.00000 317 8.1958 0.00000 318 8.1961 0.00000 319 8.2456 0.00000 320 8.2652 0.00000 321 8.2850 0.00000 322 8.3376 0.00000 323 8.3750 0.00000 324 8.3948 0.00000 325 8.4357 0.00000 326 8.4485 0.00000 327 8.4863 0.00000 328 8.5582 0.00000 329 8.5787 0.00000 330 8.5805 0.00000 331 8.5832 0.00000 332 8.6259 0.00000 333 8.6585 0.00000 334 8.6717 0.00000 335 8.7090 0.00000 336 8.7109 0.00000 337 8.8050 0.00000 338 8.8101 0.00000 339 8.8233 0.00000 340 8.8556 0.00000 341 8.8735 0.00000 342 8.8761 0.00000 343 8.9558 0.00000 344 8.9749 0.00000 345 8.9946 0.00000 346 9.0038 0.00000 347 9.0355 0.00000 348 9.1633 0.00000 349 9.1940 0.00000 350 9.1996 0.00000 351 9.2136 0.00000 352 9.2544 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0325 2.00000 2 -28.0325 2.00000 3 -27.7846 2.00000 4 -27.7846 2.00000 5 -27.5760 2.00000 6 -27.5759 2.00000 7 -27.5695 2.00000 8 -27.5694 2.00000 9 -23.3986 2.00000 10 -23.3891 2.00000 11 -23.3292 2.00000 12 -23.3265 2.00000 13 -23.1876 2.00000 14 -23.1789 2.00000 15 -23.1241 2.00000 16 -23.1172 2.00000 17 -20.2028 2.00000 18 -20.2010 2.00000 19 -19.8476 2.00000 20 -19.8367 2.00000 21 -19.7830 2.00000 22 -19.7785 2.00000 23 -19.7740 2.00000 24 -19.7086 2.00000 25 -19.6910 2.00000 26 -19.6881 2.00000 27 -19.6747 2.00000 28 -19.6410 2.00000 29 -19.6034 2.00000 30 -19.5943 2.00000 31 -19.5400 2.00000 32 -19.5356 2.00000 33 -19.5103 2.00000 34 -19.4903 2.00000 35 -19.4743 2.00000 36 -19.4056 2.00000 37 -19.2510 2.00000 38 -19.2285 2.00000 39 -19.2019 2.00000 40 -19.1824 2.00000 41 -19.1554 2.00000 42 -19.1517 2.00000 43 -19.1078 2.00000 44 -19.0947 2.00000 45 -19.0932 2.00000 46 -19.0921 2.00000 47 -19.0914 2.00000 48 -19.0566 2.00000 49 -19.0477 2.00000 50 -19.0337 2.00000 51 -19.0170 2.00000 52 -19.0040 2.00000 53 -18.9805 2.00000 54 -18.9599 2.00000 55 -18.9303 2.00000 56 -18.9248 2.00000 57 -18.8911 2.00000 58 -18.8893 2.00000 59 -18.8696 2.00000 60 -18.8518 2.00000 61 -18.8123 2.00000 62 -18.7990 2.00000 63 -13.5421 2.00000 64 -13.5412 2.00000 65 -13.0609 2.00000 66 -13.0600 2.00000 67 -12.9293 2.00000 68 -12.9266 2.00000 69 -12.7930 2.00000 70 -12.7893 2.00000 71 -11.5603 2.00000 72 -11.5593 2.00000 73 -11.5300 2.00000 74 -11.5287 2.00000 75 -11.5139 2.00000 76 -11.5133 2.00000 77 -11.3280 2.00000 78 -11.3275 2.00000 79 -11.2878 2.00000 80 -11.2836 2.00000 81 -11.2739 2.00000 82 -11.2725 2.00000 83 -11.1676 2.00000 84 -11.1591 2.00000 85 -11.1277 2.00000 86 -11.1206 2.00000 87 -11.0946 2.00000 88 -11.0918 2.00000 89 -11.0742 2.00000 90 -11.0742 2.00000 91 -11.0734 2.00000 92 -11.0710 2.00000 93 -11.0568 2.00000 94 -11.0554 2.00000 95 -9.3766 2.00000 96 -9.2718 2.00000 97 -9.1761 2.00000 98 -9.1537 2.00000 99 -8.9951 2.00000 100 -8.9896 2.00000 101 -8.9646 2.00000 102 -8.7994 2.00000 103 -8.0726 2.00000 104 -8.0493 2.00000 105 -7.7595 2.00000 106 -7.7306 2.00000 107 -7.7187 2.00000 108 -7.7173 2.00000 109 -7.6337 2.00000 110 -7.6328 2.00000 111 -7.5535 2.00000 112 -7.5303 2.00000 113 -7.5082 2.00000 114 -7.4893 2.00000 115 -7.4372 2.00000 116 -7.4369 2.00000 117 -7.4100 2.00000 118 -7.4044 2.00000 119 -7.3933 2.00000 120 -7.2714 2.00000 121 -7.2088 2.00000 122 -7.1985 2.00000 123 -7.1381 2.00000 124 -7.0607 2.00000 125 -6.9717 2.00000 126 -6.8918 2.00000 127 -6.8862 2.00000 128 -6.8540 2.00000 129 -6.7741 2.00000 130 -6.6679 2.00000 131 -6.6614 2.00000 132 -6.6009 2.00000 133 -6.5491 2.00000 134 -6.5334 2.00000 135 -6.5300 2.00000 136 -6.4853 2.00000 137 -6.3654 2.00000 138 -6.3514 2.00000 139 -6.3360 2.00000 140 -6.2922 2.00000 141 -6.2860 2.00000 142 -6.1889 2.00000 143 -6.1660 2.00000 144 -6.1375 2.00000 145 -5.9952 2.00000 146 -5.9917 2.00000 147 -5.8006 2.00000 148 -5.7582 2.00000 149 -5.4072 2.00000 150 -5.3184 2.00000 151 -5.2811 2.00000 152 -5.2739 2.00000 153 -5.1976 2.00000 154 -5.1960 2.00000 155 -4.9858 2.00000 156 -4.8934 2.00000 157 -4.8250 2.00000 158 -4.6917 2.00000 159 -4.6233 2.00000 160 -4.5876 2.00000 161 -4.5749 2.00000 162 -4.4393 2.00000 163 -4.4277 2.00000 164 -4.3879 2.00000 165 -4.2317 2.00000 166 -4.2099 2.00000 167 -4.1877 2.00000 168 -4.1782 2.00000 169 -3.7691 2.00000 170 -3.7449 2.00000 171 -3.6915 2.00000 172 -3.5932 2.00000 173 -3.5452 2.00000 174 -3.5443 2.00000 175 -3.4814 2.00000 176 -3.4534 2.00000 177 -3.4284 2.00000 178 -3.4103 2.00000 179 -3.4096 2.00000 180 -3.3700 2.00000 181 -3.2814 2.00000 182 -3.2766 2.00000 183 -3.2211 2.00000 184 -3.2092 2.00000 185 -3.2019 2.00000 186 -3.1550 2.00000 187 -3.1441 2.00000 188 -3.1067 2.00000 189 -3.0995 2.00000 190 -3.0969 2.00000 191 -3.0724 2.00000 192 -3.0345 2.00000 193 -2.9844 2.00000 194 -2.9805 2.00000 195 -2.9413 2.00000 196 -2.8938 2.00000 197 -2.8546 2.00000 198 -2.8540 2.00000 199 -2.8501 2.00000 200 -2.7974 2.00000 201 -2.7202 2.00000 202 -2.6617 2.00000 203 -2.6561 2.00000 204 -2.6557 2.00000 205 -2.6341 2.00000 206 -2.6072 2.00000 207 -2.5823 2.00000 208 -2.5262 2.00000 209 -2.4544 2.00000 210 -2.4418 2.00000 211 -2.3315 2.00000 212 -2.2893 2.00000 213 -2.2523 2.00000 214 -2.2465 2.00000 215 -2.2232 2.00000 216 -2.1583 2.00000 217 -2.0646 2.00000 218 -2.0540 2.00000 219 -2.0041 2.00000 220 -1.9385 2.00000 221 -1.8827 2.00000 222 -1.8203 2.00000 223 -1.8033 2.00000 224 -1.7996 2.00000 225 -1.7597 2.00000 226 -1.7591 2.00000 227 -1.6809 2.00000 228 -1.6687 2.00000 229 -1.6675 2.00000 230 -1.6390 2.00000 231 -1.6247 2.00000 232 -1.6214 2.00000 233 -1.6089 2.00000 234 -1.5847 2.00000 235 -1.5507 2.00000 236 -1.5243 2.00000 237 -1.3583 2.00000 238 -1.3454 2.00000 239 -1.3267 2.00000 240 -1.3134 2.00000 241 -1.3027 2.00000 242 -1.2824 2.00000 243 -1.2451 2.00000 244 -1.2195 2.00000 245 -1.1812 2.00000 246 -1.1407 2.00000 247 -1.1209 2.00000 248 -1.1117 2.00000 249 -1.0779 2.00000 250 -1.0619 2.00000 251 -1.0518 2.00000 252 -1.0400 2.00000 253 -1.0305 2.00000 254 -1.0034 2.00000 255 -0.9986 2.00000 256 -0.9561 2.00000 257 -0.9364 2.00000 258 -0.9343 2.00000 259 -0.9204 2.00000 260 -0.9065 2.00000 261 -0.9051 2.00000 262 -0.9042 2.00000 263 -0.8788 2.00000 264 -0.8481 2.00000 265 -0.8200 2.00000 266 -0.8136 2.00000 267 -0.8027 2.00000 268 -0.8027 2.00000 269 -0.7865 2.00000 270 -0.7773 2.00000 271 -0.7640 2.00000 272 -0.7257 2.00000 273 -0.7085 2.00000 274 -0.6662 2.00000 275 -0.6173 2.00000 276 -0.6111 2.00000 277 -0.5947 2.00000 278 -0.5893 2.00000 279 -0.4265 2.00000 280 -0.3982 2.00000 281 5.1608 0.00000 282 5.3916 0.00000 283 6.0751 0.00000 284 6.1478 0.00000 285 6.1948 0.00000 286 6.3776 0.00000 287 6.7739 0.00000 288 6.7779 0.00000 289 6.8284 0.00000 290 6.9152 0.00000 291 6.9185 0.00000 292 7.0460 0.00000 293 7.0667 0.00000 294 7.1332 0.00000 295 7.1711 0.00000 296 7.2735 0.00000 297 7.3811 0.00000 298 7.3927 0.00000 299 7.4500 0.00000 300 7.5968 0.00000 301 7.6391 0.00000 302 7.6557 0.00000 303 7.6782 0.00000 304 7.7202 0.00000 305 7.7447 0.00000 306 7.7551 0.00000 307 7.7962 0.00000 308 7.8272 0.00000 309 7.9311 0.00000 310 7.9789 0.00000 311 7.9910 0.00000 312 8.0373 0.00000 313 8.0393 0.00000 314 8.0819 0.00000 315 8.0975 0.00000 316 8.1507 0.00000 317 8.1898 0.00000 318 8.2295 0.00000 319 8.2408 0.00000 320 8.2425 0.00000 321 8.3044 0.00000 322 8.3566 0.00000 323 8.4203 0.00000 324 8.4699 0.00000 325 8.4753 0.00000 326 8.5063 0.00000 327 8.5537 0.00000 328 8.6112 0.00000 329 8.6232 0.00000 330 8.6577 0.00000 331 8.6917 0.00000 332 8.7429 0.00000 333 8.7437 0.00000 334 8.8165 0.00000 335 8.8204 0.00000 336 8.8214 0.00000 337 8.8359 0.00000 338 8.8532 0.00000 339 8.8673 0.00000 340 8.9253 0.00000 341 8.9337 0.00000 342 8.9350 0.00000 343 8.9410 0.00000 344 8.9865 0.00000 345 8.9902 0.00000 346 9.0823 0.00000 347 9.1170 0.00000 348 9.1190 0.00000 349 9.1216 0.00000 350 9.1554 0.00000 351 9.1680 0.00000 352 9.2581 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0325 2.00000 2 -28.0325 2.00000 3 -27.7846 2.00000 4 -27.7846 2.00000 5 -27.5760 2.00000 6 -27.5760 2.00000 7 -27.5695 2.00000 8 -27.5695 2.00000 9 -23.3978 2.00000 10 -23.3900 2.00000 11 -23.3302 2.00000 12 -23.3256 2.00000 13 -23.1881 2.00000 14 -23.1784 2.00000 15 -23.1236 2.00000 16 -23.1178 2.00000 17 -20.2029 2.00000 18 -20.2012 2.00000 19 -19.8468 2.00000 20 -19.8368 2.00000 21 -19.7906 2.00000 22 -19.7819 2.00000 23 -19.7591 2.00000 24 -19.7141 2.00000 25 -19.6995 2.00000 26 -19.6814 2.00000 27 -19.6705 2.00000 28 -19.6442 2.00000 29 -19.6000 2.00000 30 -19.5978 2.00000 31 -19.5390 2.00000 32 -19.5378 2.00000 33 -19.5097 2.00000 34 -19.4903 2.00000 35 -19.4727 2.00000 36 -19.4070 2.00000 37 -19.2459 2.00000 38 -19.2283 2.00000 39 -19.2085 2.00000 40 -19.1827 2.00000 41 -19.1583 2.00000 42 -19.1476 2.00000 43 -19.1071 2.00000 44 -19.0949 2.00000 45 -19.0939 2.00000 46 -19.0913 2.00000 47 -19.0906 2.00000 48 -19.0613 2.00000 49 -19.0478 2.00000 50 -19.0361 2.00000 51 -19.0056 2.00000 52 -19.0030 2.00000 53 -18.9876 2.00000 54 -18.9593 2.00000 55 -18.9306 2.00000 56 -18.9248 2.00000 57 -18.8900 2.00000 58 -18.8899 2.00000 59 -18.8692 2.00000 60 -18.8531 2.00000 61 -18.8128 2.00000 62 -18.7986 2.00000 63 -13.5417 2.00000 64 -13.5416 2.00000 65 -13.0607 2.00000 66 -13.0602 2.00000 67 -12.9282 2.00000 68 -12.9277 2.00000 69 -12.7911 2.00000 70 -12.7910 2.00000 71 -11.5602 2.00000 72 -11.5596 2.00000 73 -11.5298 2.00000 74 -11.5289 2.00000 75 -11.5137 2.00000 76 -11.5134 2.00000 77 -11.3278 2.00000 78 -11.3277 2.00000 79 -11.2866 2.00000 80 -11.2854 2.00000 81 -11.2736 2.00000 82 -11.2728 2.00000 83 -11.1638 2.00000 84 -11.1635 2.00000 85 -11.1239 2.00000 86 -11.1239 2.00000 87 -11.0932 2.00000 88 -11.0931 2.00000 89 -11.0747 2.00000 90 -11.0742 2.00000 91 -11.0722 2.00000 92 -11.0720 2.00000 93 -11.0561 2.00000 94 -11.0560 2.00000 95 -9.3789 2.00000 96 -9.2615 2.00000 97 -9.1745 2.00000 98 -9.1536 2.00000 99 -9.0004 2.00000 100 -8.9903 2.00000 101 -8.9737 2.00000 102 -8.7938 2.00000 103 -8.0725 2.00000 104 -8.0493 2.00000 105 -7.7704 2.00000 106 -7.7220 2.00000 107 -7.7211 2.00000 108 -7.7012 2.00000 109 -7.6425 2.00000 110 -7.6251 2.00000 111 -7.5814 2.00000 112 -7.5430 2.00000 113 -7.5082 2.00000 114 -7.4539 2.00000 115 -7.4441 2.00000 116 -7.4368 2.00000 117 -7.4357 2.00000 118 -7.4082 2.00000 119 -7.3388 2.00000 120 -7.2708 2.00000 121 -7.2108 2.00000 122 -7.2046 2.00000 123 -7.1488 2.00000 124 -7.0690 2.00000 125 -6.9798 2.00000 126 -6.9045 2.00000 127 -6.8816 2.00000 128 -6.8468 2.00000 129 -6.7301 2.00000 130 -6.7142 2.00000 131 -6.6583 2.00000 132 -6.6172 2.00000 133 -6.5323 2.00000 134 -6.5256 2.00000 135 -6.5191 2.00000 136 -6.5106 2.00000 137 -6.3729 2.00000 138 -6.3390 2.00000 139 -6.3197 2.00000 140 -6.2957 2.00000 141 -6.2769 2.00000 142 -6.1741 2.00000 143 -6.1720 2.00000 144 -6.1610 2.00000 145 -6.0018 2.00000 146 -5.9804 2.00000 147 -5.7914 2.00000 148 -5.7705 2.00000 149 -5.3762 2.00000 150 -5.3231 2.00000 151 -5.2938 2.00000 152 -5.2607 2.00000 153 -5.2337 2.00000 154 -5.1948 2.00000 155 -4.9450 2.00000 156 -4.9447 2.00000 157 -4.7749 2.00000 158 -4.7302 2.00000 159 -4.6389 2.00000 160 -4.5861 2.00000 161 -4.5140 2.00000 162 -4.4527 2.00000 163 -4.4261 2.00000 164 -4.4203 2.00000 165 -4.2292 2.00000 166 -4.2239 2.00000 167 -4.1932 2.00000 168 -4.1718 2.00000 169 -3.7676 2.00000 170 -3.7455 2.00000 171 -3.6855 2.00000 172 -3.5936 2.00000 173 -3.5682 2.00000 174 -3.5223 2.00000 175 -3.4855 2.00000 176 -3.4456 2.00000 177 -3.4443 2.00000 178 -3.4178 2.00000 179 -3.3828 2.00000 180 -3.3766 2.00000 181 -3.3206 2.00000 182 -3.2348 2.00000 183 -3.2162 2.00000 184 -3.1936 2.00000 185 -3.1828 2.00000 186 -3.1814 2.00000 187 -3.1390 2.00000 188 -3.1369 2.00000 189 -3.1129 2.00000 190 -3.0631 2.00000 191 -3.0517 2.00000 192 -3.0516 2.00000 193 -3.0037 2.00000 194 -2.9320 2.00000 195 -2.9132 2.00000 196 -2.9128 2.00000 197 -2.8755 2.00000 198 -2.8321 2.00000 199 -2.8153 2.00000 200 -2.8137 2.00000 201 -2.7297 2.00000 202 -2.7232 2.00000 203 -2.6555 2.00000 204 -2.6518 2.00000 205 -2.6189 2.00000 206 -2.6114 2.00000 207 -2.5821 2.00000 208 -2.5673 2.00000 209 -2.4288 2.00000 210 -2.4026 2.00000 211 -2.3220 2.00000 212 -2.3208 2.00000 213 -2.2458 2.00000 214 -2.2314 2.00000 215 -2.2309 2.00000 216 -2.1612 2.00000 217 -2.0857 2.00000 218 -2.0490 2.00000 219 -2.0090 2.00000 220 -1.9463 2.00000 221 -1.8749 2.00000 222 -1.8233 2.00000 223 -1.8023 2.00000 224 -1.7973 2.00000 225 -1.7772 2.00000 226 -1.7714 2.00000 227 -1.7035 2.00000 228 -1.6662 2.00000 229 -1.6555 2.00000 230 -1.6459 2.00000 231 -1.6294 2.00000 232 -1.6042 2.00000 233 -1.6031 2.00000 234 -1.5746 2.00000 235 -1.5247 2.00000 236 -1.5185 2.00000 237 -1.3765 2.00000 238 -1.3332 2.00000 239 -1.3222 2.00000 240 -1.3222 2.00000 241 -1.3118 2.00000 242 -1.2789 2.00000 243 -1.2433 2.00000 244 -1.2344 2.00000 245 -1.2063 2.00000 246 -1.1455 2.00000 247 -1.1174 2.00000 248 -1.0979 2.00000 249 -1.0775 2.00000 250 -1.0661 2.00000 251 -1.0658 2.00000 252 -1.0452 2.00000 253 -1.0039 2.00000 254 -0.9910 2.00000 255 -0.9827 2.00000 256 -0.9592 2.00000 257 -0.9387 2.00000 258 -0.9331 2.00000 259 -0.9150 2.00000 260 -0.9031 2.00000 261 -0.8906 2.00000 262 -0.8809 2.00000 263 -0.8619 2.00000 264 -0.8522 2.00000 265 -0.8487 2.00000 266 -0.8152 2.00000 267 -0.8115 2.00000 268 -0.8029 2.00000 269 -0.7803 2.00000 270 -0.7669 2.00000 271 -0.7666 2.00000 272 -0.7574 2.00000 273 -0.7064 2.00000 274 -0.6863 2.00000 275 -0.6405 2.00000 276 -0.6110 2.00000 277 -0.6013 2.00000 278 -0.5408 2.00000 279 -0.4237 2.00000 280 -0.4157 2.00000 281 5.3026 0.00000 282 5.6554 0.00000 283 5.7074 0.00000 284 5.7897 0.00000 285 6.3170 0.00000 286 6.4753 0.00000 287 6.6209 0.00000 288 6.6491 0.00000 289 6.8607 0.00000 290 6.8805 0.00000 291 7.0646 0.00000 292 7.1462 0.00000 293 7.1505 0.00000 294 7.1869 0.00000 295 7.2341 0.00000 296 7.3513 0.00000 297 7.3526 0.00000 298 7.4387 0.00000 299 7.5124 0.00000 300 7.5364 0.00000 301 7.5554 0.00000 302 7.6319 0.00000 303 7.6341 0.00000 304 7.7566 0.00000 305 7.7683 0.00000 306 7.8208 0.00000 307 7.8867 0.00000 308 7.9151 0.00000 309 7.9273 0.00000 310 7.9491 0.00000 311 7.9756 0.00000 312 8.0065 0.00000 313 8.0278 0.00000 314 8.0788 0.00000 315 8.0989 0.00000 316 8.1397 0.00000 317 8.1483 0.00000 318 8.1905 0.00000 319 8.2127 0.00000 320 8.2628 0.00000 321 8.3458 0.00000 322 8.3833 0.00000 323 8.4390 0.00000 324 8.4546 0.00000 325 8.4590 0.00000 326 8.4673 0.00000 327 8.5301 0.00000 328 8.5402 0.00000 329 8.5914 0.00000 330 8.5917 0.00000 331 8.6376 0.00000 332 8.6650 0.00000 333 8.6903 0.00000 334 8.7545 0.00000 335 8.7809 0.00000 336 8.7973 0.00000 337 8.8245 0.00000 338 8.8386 0.00000 339 8.8955 0.00000 340 8.8971 0.00000 341 8.9095 0.00000 342 8.9739 0.00000 343 9.0439 0.00000 344 9.0507 0.00000 345 9.0619 0.00000 346 9.0891 0.00000 347 9.1004 0.00000 348 9.1325 0.00000 349 9.1648 0.00000 350 9.2288 0.00000 351 9.2512 0.00000 352 9.2602 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0325 2.00000 2 -28.0325 2.00000 3 -27.7846 2.00000 4 -27.7846 2.00000 5 -27.5760 2.00000 6 -27.5760 2.00000 7 -27.5695 2.00000 8 -27.5694 2.00000 9 -23.3969 2.00000 10 -23.3908 2.00000 11 -23.3311 2.00000 12 -23.3247 2.00000 13 -23.1886 2.00000 14 -23.1779 2.00000 15 -23.1231 2.00000 16 -23.1184 2.00000 17 -20.2030 2.00000 18 -20.2012 2.00000 19 -19.8456 2.00000 20 -19.8366 2.00000 21 -19.7956 2.00000 22 -19.7816 2.00000 23 -19.7492 2.00000 24 -19.7161 2.00000 25 -19.7109 2.00000 26 -19.6728 2.00000 27 -19.6701 2.00000 28 -19.6471 2.00000 29 -19.5995 2.00000 30 -19.5979 2.00000 31 -19.5429 2.00000 32 -19.5351 2.00000 33 -19.5080 2.00000 34 -19.4897 2.00000 35 -19.4728 2.00000 36 -19.4083 2.00000 37 -19.2396 2.00000 38 -19.2295 2.00000 39 -19.2133 2.00000 40 -19.1835 2.00000 41 -19.1678 2.00000 42 -19.1399 2.00000 43 -19.1010 2.00000 44 -19.0993 2.00000 45 -19.0928 2.00000 46 -19.0918 2.00000 47 -19.0898 2.00000 48 -19.0684 2.00000 49 -19.0375 2.00000 50 -19.0317 2.00000 51 -19.0138 2.00000 52 -19.0034 2.00000 53 -18.9865 2.00000 54 -18.9593 2.00000 55 -18.9315 2.00000 56 -18.9264 2.00000 57 -18.8900 2.00000 58 -18.8884 2.00000 59 -18.8679 2.00000 60 -18.8544 2.00000 61 -18.8133 2.00000 62 -18.7982 2.00000 63 -13.5420 2.00000 64 -13.5413 2.00000 65 -13.0605 2.00000 66 -13.0604 2.00000 67 -12.9287 2.00000 68 -12.9271 2.00000 69 -12.7930 2.00000 70 -12.7891 2.00000 71 -11.5601 2.00000 72 -11.5598 2.00000 73 -11.5308 2.00000 74 -11.5278 2.00000 75 -11.5137 2.00000 76 -11.5135 2.00000 77 -11.3280 2.00000 78 -11.3274 2.00000 79 -11.2868 2.00000 80 -11.2850 2.00000 81 -11.2735 2.00000 82 -11.2734 2.00000 83 -11.1682 2.00000 84 -11.1582 2.00000 85 -11.1271 2.00000 86 -11.1220 2.00000 87 -11.0951 2.00000 88 -11.0912 2.00000 89 -11.0745 2.00000 90 -11.0742 2.00000 91 -11.0737 2.00000 92 -11.0707 2.00000 93 -11.0567 2.00000 94 -11.0554 2.00000 95 -9.3805 2.00000 96 -9.2534 2.00000 97 -9.1686 2.00000 98 -9.1482 2.00000 99 -9.0300 2.00000 100 -9.0002 2.00000 101 -8.9555 2.00000 102 -8.7895 2.00000 103 -8.0736 2.00000 104 -8.0504 2.00000 105 -7.7754 2.00000 106 -7.7278 2.00000 107 -7.7053 2.00000 108 -7.6918 2.00000 109 -7.6457 2.00000 110 -7.6134 2.00000 111 -7.5848 2.00000 112 -7.5815 2.00000 113 -7.4699 2.00000 114 -7.4664 2.00000 115 -7.4583 2.00000 116 -7.4394 2.00000 117 -7.4376 2.00000 118 -7.4017 2.00000 119 -7.3221 2.00000 120 -7.2728 2.00000 121 -7.1942 2.00000 122 -7.1936 2.00000 123 -7.1823 2.00000 124 -7.0848 2.00000 125 -6.9807 2.00000 126 -6.8740 2.00000 127 -6.8655 2.00000 128 -6.8518 2.00000 129 -6.7443 2.00000 130 -6.7245 2.00000 131 -6.6801 2.00000 132 -6.5758 2.00000 133 -6.5739 2.00000 134 -6.5624 2.00000 135 -6.5033 2.00000 136 -6.4834 2.00000 137 -6.3725 2.00000 138 -6.3267 2.00000 139 -6.3068 2.00000 140 -6.3013 2.00000 141 -6.2649 2.00000 142 -6.2106 2.00000 143 -6.1710 2.00000 144 -6.1420 2.00000 145 -6.0172 2.00000 146 -5.9626 2.00000 147 -5.7838 2.00000 148 -5.7833 2.00000 149 -5.3371 2.00000 150 -5.3186 2.00000 151 -5.3182 2.00000 152 -5.2660 2.00000 153 -5.2467 2.00000 154 -5.1850 2.00000 155 -4.9755 2.00000 156 -4.9282 2.00000 157 -4.7924 2.00000 158 -4.6959 2.00000 159 -4.6700 2.00000 160 -4.5594 2.00000 161 -4.4871 2.00000 162 -4.4772 2.00000 163 -4.4418 2.00000 164 -4.4257 2.00000 165 -4.2234 2.00000 166 -4.2115 2.00000 167 -4.2023 2.00000 168 -4.1866 2.00000 169 -3.7631 2.00000 170 -3.7456 2.00000 171 -3.6936 2.00000 172 -3.6126 2.00000 173 -3.5460 2.00000 174 -3.5144 2.00000 175 -3.4674 2.00000 176 -3.4573 2.00000 177 -3.4458 2.00000 178 -3.3973 2.00000 179 -3.3868 2.00000 180 -3.3821 2.00000 181 -3.2761 2.00000 182 -3.2760 2.00000 183 -3.2517 2.00000 184 -3.1975 2.00000 185 -3.1901 2.00000 186 -3.1332 2.00000 187 -3.1276 2.00000 188 -3.1080 2.00000 189 -3.0829 2.00000 190 -3.0819 2.00000 191 -3.0691 2.00000 192 -3.0544 2.00000 193 -3.0339 2.00000 194 -2.9518 2.00000 195 -2.9499 2.00000 196 -2.9010 2.00000 197 -2.8532 2.00000 198 -2.8379 2.00000 199 -2.8092 2.00000 200 -2.8068 2.00000 201 -2.7156 2.00000 202 -2.6831 2.00000 203 -2.6773 2.00000 204 -2.6615 2.00000 205 -2.6286 2.00000 206 -2.5982 2.00000 207 -2.5640 2.00000 208 -2.5512 2.00000 209 -2.4813 2.00000 210 -2.4056 2.00000 211 -2.3447 2.00000 212 -2.2920 2.00000 213 -2.2465 2.00000 214 -2.2360 2.00000 215 -2.2127 2.00000 216 -2.1577 2.00000 217 -2.0907 2.00000 218 -2.0579 2.00000 219 -2.0064 2.00000 220 -1.9506 2.00000 221 -1.8841 2.00000 222 -1.8272 2.00000 223 -1.8244 2.00000 224 -1.7979 2.00000 225 -1.7850 2.00000 226 -1.7648 2.00000 227 -1.6852 2.00000 228 -1.6721 2.00000 229 -1.6627 2.00000 230 -1.6403 2.00000 231 -1.6403 2.00000 232 -1.6039 2.00000 233 -1.5801 2.00000 234 -1.5735 2.00000 235 -1.5297 2.00000 236 -1.4962 2.00000 237 -1.3941 2.00000 238 -1.3359 2.00000 239 -1.3297 2.00000 240 -1.3053 2.00000 241 -1.2946 2.00000 242 -1.2938 2.00000 243 -1.2707 2.00000 244 -1.2683 2.00000 245 -1.1855 2.00000 246 -1.1478 2.00000 247 -1.1149 2.00000 248 -1.1094 2.00000 249 -1.0824 2.00000 250 -1.0537 2.00000 251 -1.0460 2.00000 252 -1.0283 2.00000 253 -0.9962 2.00000 254 -0.9678 2.00000 255 -0.9540 2.00000 256 -0.9527 2.00000 257 -0.9510 2.00000 258 -0.9254 2.00000 259 -0.9205 2.00000 260 -0.9048 2.00000 261 -0.9028 2.00000 262 -0.8969 2.00000 263 -0.8965 2.00000 264 -0.8478 2.00000 265 -0.8428 2.00000 266 -0.8249 2.00000 267 -0.8044 2.00000 268 -0.7914 2.00000 269 -0.7831 2.00000 270 -0.7726 2.00000 271 -0.7605 2.00000 272 -0.7493 2.00000 273 -0.7200 2.00000 274 -0.6870 2.00000 275 -0.6475 2.00000 276 -0.6247 2.00000 277 -0.5969 2.00000 278 -0.5351 2.00000 279 -0.4203 2.00000 280 -0.4113 2.00000 281 5.3900 0.00000 282 5.6487 0.00000 283 5.8200 0.00000 284 5.9106 0.00000 285 5.9751 0.00000 286 6.2460 0.00000 287 6.5432 0.00000 288 6.7020 0.00000 289 6.8268 0.00000 290 6.8945 0.00000 291 7.1395 0.00000 292 7.1476 0.00000 293 7.2409 0.00000 294 7.2860 0.00000 295 7.3149 0.00000 296 7.3307 0.00000 297 7.3866 0.00000 298 7.4423 0.00000 299 7.4684 0.00000 300 7.5305 0.00000 301 7.5824 0.00000 302 7.7163 0.00000 303 7.7552 0.00000 304 7.7719 0.00000 305 7.8030 0.00000 306 7.8180 0.00000 307 7.8259 0.00000 308 7.8632 0.00000 309 7.8894 0.00000 310 7.9684 0.00000 311 8.0432 0.00000 312 8.0443 0.00000 313 8.0637 0.00000 314 8.1171 0.00000 315 8.1221 0.00000 316 8.1286 0.00000 317 8.1338 0.00000 318 8.2122 0.00000 319 8.2596 0.00000 320 8.2612 0.00000 321 8.2627 0.00000 322 8.2858 0.00000 323 8.3153 0.00000 324 8.3575 0.00000 325 8.4366 0.00000 326 8.4610 0.00000 327 8.4906 0.00000 328 8.5882 0.00000 329 8.6073 0.00000 330 8.6136 0.00000 331 8.6425 0.00000 332 8.6679 0.00000 333 8.6729 0.00000 334 8.7098 0.00000 335 8.7131 0.00000 336 8.7903 0.00000 337 8.7908 0.00000 338 8.8370 0.00000 339 8.8522 0.00000 340 8.8649 0.00000 341 8.9259 0.00000 342 8.9385 0.00000 343 9.0193 0.00000 344 9.0569 0.00000 345 9.0612 0.00000 346 9.1115 0.00000 347 9.1680 0.00000 348 9.1921 0.00000 349 9.2193 0.00000 350 9.2538 0.00000 351 9.3081 0.00000 352 9.3567 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.141 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.141 -2.154 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.736 0.000 -0.000 -16.490 0.000 -0.000 -0.001 -0.001 0.000 -16.740 0.001 0.000 -16.494 0.001 -0.002 -0.003 -0.000 0.001 -16.740 -0.000 0.001 -16.494 0.000 0.000 -16.490 0.000 -0.000 -16.241 0.000 -0.000 -0.001 -0.001 0.000 -16.494 0.001 0.000 -16.244 0.001 -0.002 -0.003 -0.000 0.001 -16.494 -0.000 0.001 -16.244 -0.000 -0.000 -0.003 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.002 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.013 -0.042 0.000 0.013 0.043 0.000 0.000 0.001 -0.001 0.001 -0.006 0.220 0.000 0.069 0.085 0.000 -0.061 -0.060 0.000 0.000 0.000 -0.001 -0.003 0.000 0.000 3.483 0.000 0.000 -1.440 0.000 0.000 0.043 0.003 0.000 0.000 0.000 -0.013 0.069 0.000 3.214 -0.020 0.000 -1.221 0.027 0.000 0.000 0.036 -0.010 -0.006 -0.042 0.085 0.000 -0.020 3.221 0.000 0.027 -1.223 0.000 0.000 -0.030 -0.015 0.007 0.000 0.000 -1.440 0.000 0.000 1.409 0.000 0.000 -0.033 -0.003 0.000 0.000 0.000 0.013 -0.061 0.000 -1.221 0.027 0.000 1.238 -0.034 0.000 0.000 -0.029 0.012 0.005 0.043 -0.060 0.000 0.027 -1.223 0.000 -0.034 1.236 0.000 0.000 0.024 0.014 -0.003 0.000 0.000 0.043 0.000 0.000 -0.033 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000 -0.003 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.036 -0.030 0.000 -0.029 0.024 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.010 -0.015 0.000 0.012 0.014 0.000 0.000 0.001 0.003 -0.000 0.001 -0.003 0.000 -0.006 0.007 0.000 0.005 -0.003 0.000 0.000 -0.001 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2986249 Edisp (eV): -12.53736 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.29046 1156.29046 1156.29046 Ewald -5302.52383 -8081.78531 -7603.35035 -0.00000 0.00000 396.04626 Hartree 5858.09850 3985.97990 4234.71709 0.00001 -0.00001 344.36854 E(xc) -2509.41010 -2514.41401 -2512.23464 0.00016 0.00002 0.83580 Local -8824.47078 -4363.32113 -4974.55003 0.00166 0.00003 -753.30125 n-local -686.98377 -695.76565 -692.78930 -0.01317 -0.00006 -2.49931 augment 156.68156 168.37588 159.89936 -0.00045 0.00000 1.95944 Kinetic 10166.35955 10360.21801 10246.28968 0.06446 0.00361 12.30041 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.42082 -14.23233 -13.84167 -0.00000 0.00000 0.46222 ------------------------------------------------------------------------------------- Total 0.62077 1.34582 0.43059 0.00000 0.00000 0.17212 in kB 0.66602 1.44390 0.46197 0.00000 0.00000 0.18466 external pressure = 0.86 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.34 direct lattice vectors reciprocal lattice vectors 19.636297749 0.000000000 -0.163698060 0.050965813 -0.062209417 0.004764083 9.818148874 8.037368383 -0.081849030 0.000000000 0.124418834 0.000000000 -0.885163903 0.000000000 9.469417949 0.000881047 0.000000000 0.105685468 length of vectors 19.636980072 12.688657813 9.510698788 0.080561915 0.124418834 0.105689141 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.140E+03 0.123E-05 0.629E+02 0.139E+03 -.183E-12 -.633E+02 0.105E+01 0.000E+00 0.375E+00 0.960E-02 -.927E-06 -.654E-03 0.140E+03 -.123E-05 -.629E+02 -.139E+03 -.119E-11 0.633E+02 -.105E+01 0.000E+00 -.375E+00 -.960E-02 0.927E-06 0.654E-03 -.143E+03 -.101E-05 0.830E+02 0.142E+03 -.125E-10 -.828E+02 0.658E+00 0.000E+00 -.265E+00 -.409E-02 0.765E-06 -.220E-02 0.143E+03 0.101E-05 -.830E+02 -.142E+03 0.138E-10 0.828E+02 -.658E+00 0.000E+00 0.265E+00 0.409E-02 -.765E-06 0.220E-02 -.254E+02 -.737E+02 -.718E+02 0.248E+02 0.731E+02 0.721E+02 0.455E+00 0.593E+00 -.268E+00 0.707E-02 -.558E-02 0.973E-03 0.254E+02 -.737E+02 0.718E+02 -.248E+02 0.731E+02 -.721E+02 -.455E+00 0.593E+00 0.268E+00 -.707E-02 -.558E-02 -.973E-03 0.254E+02 0.737E+02 0.718E+02 -.248E+02 -.731E+02 -.721E+02 -.455E+00 -.593E+00 0.268E+00 -.707E-02 0.558E-02 -.973E-03 -.254E+02 0.737E+02 -.718E+02 0.248E+02 -.731E+02 0.721E+02 0.455E+00 -.593E+00 -.268E+00 0.707E-02 0.558E-02 0.973E-03 -.556E-12 0.303E-15 -.225E-11 0.114E-11 0.210E-12 -.807E-13 0.341E-23 0.000E+00 0.000E+00 -.278E-12 -.289E-12 0.395E-12 0.496E-13 -.444E-13 -.767E-14 0.394E-12 0.101E-12 -.345E-13 -.969E-25 0.000E+00 0.103E-24 0.166E-12 0.351E-12 -.150E-12 -.116E-13 -.521E-13 0.460E-14 -.799E-12 0.196E-12 -.503E-12 0.243E-23 0.000E+00 0.827E-24 -.569E-13 -.363E-12 0.429E-12 -.550E-12 -.477E-12 0.197E-11 -.361E-12 0.139E-12 0.569E-12 -.165E-23 0.000E+00 0.000E+00 0.148E-12 0.258E-12 -.220E-12 0.348E+01 0.118E+01 0.243E+01 -.344E+01 -.846E+00 -.269E+01 -.413E-01 -.310E+00 0.357E+00 0.798E-04 -.216E-02 -.810E-03 -.348E+01 0.118E+01 -.243E+01 0.344E+01 -.846E+00 0.269E+01 0.413E-01 -.310E+00 -.357E+00 -.795E-04 -.216E-02 0.810E-03 -.348E+01 -.118E+01 -.243E+01 0.344E+01 0.846E+00 0.269E+01 0.413E-01 0.310E+00 -.357E+00 -.798E-04 0.216E-02 0.810E-03 0.348E+01 -.118E+01 0.243E+01 -.344E+01 0.846E+00 -.269E+01 -.413E-01 0.310E+00 0.357E+00 0.795E-04 0.216E-02 -.810E-03 -.516E+02 0.139E+01 -.780E+01 0.505E+02 -.372E+01 0.767E+01 0.101E+01 0.228E+01 0.131E+00 0.792E-02 -.389E-02 -.108E-02 0.516E+02 0.139E+01 0.780E+01 -.505E+02 -.372E+01 -.767E+01 -.101E+01 0.228E+01 -.131E+00 -.792E-02 -.389E-02 0.108E-02 0.516E+02 -.139E+01 0.780E+01 -.505E+02 0.372E+01 -.767E+01 -.101E+01 -.228E+01 -.131E+00 -.792E-02 0.389E-02 0.108E-02 -.516E+02 -.139E+01 -.780E+01 0.505E+02 0.372E+01 0.767E+01 0.101E+01 -.228E+01 0.131E+00 0.792E-02 0.389E-02 -.108E-02 0.528E+02 -.809E+01 0.111E+01 -.552E+02 0.961E+01 -.598E+00 0.226E+01 -.138E+01 -.562E+00 -.267E-02 -.433E-02 0.103E-02 -.528E+02 -.809E+01 -.111E+01 0.552E+02 0.961E+01 0.598E+00 -.226E+01 -.138E+01 0.562E+00 0.267E-02 -.433E-02 -.103E-02 -.528E+02 0.809E+01 -.111E+01 0.552E+02 -.961E+01 0.598E+00 -.226E+01 0.138E+01 0.562E+00 0.267E-02 0.433E-02 -.103E-02 0.528E+02 0.809E+01 0.111E+01 -.552E+02 -.961E+01 -.598E+00 0.226E+01 0.138E+01 -.562E+00 -.267E-02 0.433E-02 0.103E-02 -.631E+01 -.291E-05 -.514E+02 0.600E+01 -.797E-11 0.518E+02 0.288E+00 0.000E+00 -.329E+00 -.208E-02 0.895E-06 -.157E-02 0.631E+01 0.291E-05 0.514E+02 -.600E+01 0.889E-11 -.518E+02 -.288E+00 0.000E+00 0.329E+00 0.208E-02 -.895E-06 0.157E-02 0.101E+02 0.388E-06 0.462E+02 -.101E+02 -.251E-11 -.467E+02 0.151E-01 0.000E+00 0.482E+00 0.411E-02 0.404E-06 0.371E-02 -.101E+02 -.388E-06 -.462E+02 0.101E+02 0.235E-11 0.467E+02 -.151E-01 0.000E+00 -.482E+00 -.411E-02 -.404E-06 -.371E-02 0.209E+02 -.805E+02 0.329E+02 -.211E+02 0.807E+02 -.334E+02 0.241E+00 -.152E+00 0.424E+00 0.845E-02 -.254E-02 0.194E-02 -.209E+02 -.805E+02 -.329E+02 0.211E+02 0.807E+02 0.334E+02 -.241E+00 -.152E+00 -.424E+00 -.845E-02 -.254E-02 -.194E-02 -.209E+02 0.805E+02 -.329E+02 0.211E+02 -.807E+02 0.334E+02 -.241E+00 0.152E+00 -.424E+00 -.845E-02 0.254E-02 -.194E-02 0.209E+02 0.805E+02 0.329E+02 -.211E+02 -.807E+02 -.334E+02 0.241E+00 0.152E+00 0.424E+00 0.845E-02 0.254E-02 0.194E-02 0.234E+02 -.215E+03 0.109E+03 -.346E+02 0.249E+03 -.130E+03 0.113E+02 -.348E+02 0.210E+02 0.191E-02 -.483E-02 0.164E-02 -.234E+02 -.215E+03 -.109E+03 0.346E+02 0.249E+03 0.130E+03 -.113E+02 -.348E+02 -.210E+02 -.191E-02 -.483E-02 -.164E-02 -.234E+02 0.215E+03 -.109E+03 0.346E+02 -.249E+03 0.130E+03 -.113E+02 0.348E+02 -.210E+02 -.191E-02 0.483E-02 -.164E-02 0.234E+02 0.215E+03 0.109E+03 -.346E+02 -.249E+03 -.130E+03 0.113E+02 0.348E+02 0.210E+02 0.191E-02 0.483E-02 0.164E-02 0.126E+02 0.222E+03 0.109E+03 -.213E+02 -.259E+03 -.132E+03 0.879E+01 0.369E+02 0.230E+02 0.508E-02 -.542E-02 0.967E-03 -.126E+02 0.222E+03 -.109E+03 0.213E+02 -.259E+03 0.132E+03 -.879E+01 0.369E+02 -.230E+02 -.508E-02 -.542E-02 -.968E-03 -.126E+02 -.222E+03 -.109E+03 0.213E+02 0.259E+03 0.132E+03 -.879E+01 -.369E+02 -.230E+02 -.508E-02 0.542E-02 -.967E-03 0.126E+02 -.222E+03 0.109E+03 -.213E+02 0.259E+03 -.132E+03 0.879E+01 -.369E+02 0.230E+02 0.508E-02 0.542E-02 0.968E-03 0.334E+02 0.210E+02 -.233E+03 -.466E+02 -.236E+02 0.274E+03 0.133E+02 0.266E+01 -.407E+02 0.602E-02 -.568E-02 -.104E-02 -.334E+02 0.210E+02 0.233E+03 0.466E+02 -.236E+02 -.274E+03 -.133E+02 0.266E+01 0.407E+02 -.602E-02 -.568E-02 0.104E-02 -.334E+02 -.210E+02 0.233E+03 0.466E+02 0.236E+02 -.274E+03 -.133E+02 -.266E+01 0.407E+02 -.602E-02 0.568E-02 0.104E-02 0.334E+02 -.210E+02 -.233E+03 -.466E+02 0.236E+02 0.274E+03 0.133E+02 -.266E+01 -.407E+02 0.602E-02 0.568E-02 -.104E-02 -.963E+01 -.201E+03 0.980E+02 0.112E+01 0.235E+03 -.115E+03 0.857E+01 -.340E+02 0.166E+02 0.750E-02 -.384E-02 -.228E-02 0.963E+01 -.201E+03 -.980E+02 -.112E+01 0.235E+03 0.115E+03 -.857E+01 -.340E+02 -.166E+02 -.750E-02 -.384E-02 0.228E-02 0.963E+01 0.201E+03 -.980E+02 -.112E+01 -.235E+03 0.115E+03 -.857E+01 0.340E+02 -.166E+02 -.750E-02 0.384E-02 0.228E-02 -.963E+01 0.201E+03 0.980E+02 0.112E+01 -.235E+03 -.115E+03 0.857E+01 0.340E+02 0.166E+02 0.750E-02 0.384E-02 -.228E-02 0.112E+02 0.191E+03 0.101E+03 -.202E+02 -.224E+03 -.117E+03 0.901E+01 0.330E+02 0.155E+02 0.236E-02 -.150E-02 -.713E-03 -.112E+02 0.191E+03 -.101E+03 0.202E+02 -.224E+03 0.117E+03 -.901E+01 0.330E+02 -.155E+02 -.236E-02 -.150E-02 0.713E-03 -.112E+02 -.191E+03 -.101E+03 0.202E+02 0.224E+03 0.117E+03 -.901E+01 -.330E+02 -.155E+02 -.236E-02 0.150E-02 0.713E-03 0.112E+02 -.191E+03 0.101E+03 -.202E+02 0.224E+03 -.117E+03 0.901E+01 -.330E+02 0.155E+02 0.236E-02 0.150E-02 -.713E-03 0.241E+02 -.267E+02 -.206E+03 -.357E+02 0.305E+02 0.244E+03 0.117E+02 -.386E+01 -.381E+02 0.210E-02 -.539E-02 -.178E-02 -.241E+02 -.267E+02 0.206E+03 0.357E+02 0.305E+02 -.244E+03 -.117E+02 -.386E+01 0.381E+02 -.210E-02 -.539E-02 0.178E-02 -.241E+02 0.267E+02 0.206E+03 0.357E+02 -.305E+02 -.244E+03 -.117E+02 0.386E+01 0.381E+02 -.210E-02 0.539E-02 0.178E-02 0.241E+02 0.267E+02 -.206E+03 -.357E+02 -.305E+02 0.244E+03 0.117E+02 0.386E+01 -.381E+02 0.210E-02 0.539E-02 -.178E-02 -.245E+03 -.512E+02 -.835E+01 0.286E+03 0.582E+02 0.121E+02 -.403E+02 -.700E+01 -.375E+01 0.673E-02 -.239E-02 -.894E-03 0.245E+03 -.512E+02 0.835E+01 -.286E+03 0.582E+02 -.121E+02 0.403E+02 -.700E+01 0.375E+01 -.673E-02 -.239E-02 0.894E-03 0.245E+03 0.512E+02 0.835E+01 -.286E+03 -.582E+02 -.121E+02 0.403E+02 0.700E+01 0.375E+01 -.673E-02 0.239E-02 0.894E-03 -.245E+03 0.512E+02 -.835E+01 0.286E+03 -.582E+02 0.121E+02 -.403E+02 0.700E+01 -.375E+01 0.673E-02 0.239E-02 -.894E-03 -.275E+03 0.122E+02 0.119E+02 0.322E+03 -.135E+02 -.121E+02 -.470E+02 0.126E+01 0.260E+00 0.748E-03 -.181E-02 -.570E-03 0.275E+03 0.122E+02 -.119E+02 -.322E+03 -.135E+02 0.121E+02 0.470E+02 0.126E+01 -.260E+00 -.748E-03 -.181E-02 0.571E-03 0.275E+03 -.122E+02 -.119E+02 -.322E+03 0.135E+02 0.121E+02 0.470E+02 -.126E+01 -.260E+00 -.748E-03 0.181E-02 0.570E-03 -.275E+03 -.122E+02 0.119E+02 0.322E+03 0.135E+02 -.121E+02 -.470E+02 -.126E+01 0.260E+00 0.748E-03 0.181E-02 -.571E-03 0.129E+02 0.191E-05 -.107E+03 -.391E+02 -.301E-11 0.811E+02 0.262E+02 0.000E+00 0.258E+02 0.390E-02 0.135E-06 -.938E-02 -.129E+02 -.191E-05 0.107E+03 0.391E+02 0.367E-11 -.811E+02 -.262E+02 0.000E+00 -.258E+02 -.390E-02 -.135E-06 0.938E-02 0.679E+01 -.113E-04 -.110E+03 -.133E+02 -.308E-11 0.770E+02 0.651E+01 0.000E+00 0.329E+02 0.985E-02 0.102E-06 -.582E-02 -.679E+01 0.113E-04 0.110E+03 0.133E+02 0.963E-11 -.770E+02 -.651E+01 0.000E+00 -.329E+02 -.985E-02 -.102E-06 0.582E-02 0.213E+02 0.580E+02 -.781E+01 -.250E+02 -.240E+02 0.400E+00 0.371E+01 -.341E+02 0.742E+01 0.272E-02 -.287E-02 0.434E-03 -.213E+02 0.580E+02 0.781E+01 0.250E+02 -.240E+02 -.400E+00 -.371E+01 -.341E+02 -.742E+01 -.272E-02 -.288E-02 -.434E-03 -.213E+02 -.580E+02 0.781E+01 0.250E+02 0.240E+02 -.400E+00 -.371E+01 0.341E+02 -.742E+01 -.272E-02 0.287E-02 -.434E-03 0.213E+02 -.580E+02 -.781E+01 -.250E+02 0.240E+02 0.400E+00 0.371E+01 0.341E+02 0.742E+01 0.272E-02 0.288E-02 0.434E-03 0.149E+02 -.103E+03 0.162E+03 -.470E+02 0.935E+02 -.185E+03 0.321E+02 0.993E+01 0.230E+02 0.771E-02 -.883E-02 0.303E-02 -.149E+02 -.103E+03 -.162E+03 0.470E+02 0.935E+02 0.185E+03 -.321E+02 0.993E+01 -.230E+02 -.771E-02 -.883E-02 -.303E-02 -.149E+02 0.103E+03 -.162E+03 0.470E+02 -.935E+02 0.185E+03 -.321E+02 -.993E+01 -.230E+02 -.771E-02 0.883E-02 -.303E-02 0.149E+02 0.103E+03 0.162E+03 -.470E+02 -.935E+02 -.185E+03 0.321E+02 -.993E+01 0.230E+02 0.771E-02 0.883E-02 0.303E-02 -.132E+02 0.665E+02 0.111E+03 -.698E+01 -.366E+02 -.125E+03 0.202E+02 -.300E+02 0.134E+02 0.470E-02 -.275E-02 0.109E-02 0.132E+02 0.665E+02 -.111E+03 0.698E+01 -.366E+02 0.125E+03 -.202E+02 -.300E+02 -.134E+02 -.470E-02 -.275E-02 -.109E-02 0.132E+02 -.665E+02 -.111E+03 0.698E+01 0.366E+02 0.125E+03 -.202E+02 0.300E+02 -.134E+02 -.470E-02 0.275E-02 -.109E-02 -.132E+02 -.665E+02 0.111E+03 -.698E+01 0.366E+02 -.125E+03 0.202E+02 0.300E+02 0.134E+02 0.470E-02 0.275E-02 0.109E-02 -.217E+02 0.292E+02 -.328E+02 0.410E+02 -.626E+01 0.463E+02 -.194E+02 -.230E+02 -.136E+02 0.379E-02 0.781E-04 -.903E-03 0.217E+02 0.292E+02 0.328E+02 -.410E+02 -.626E+01 -.463E+02 0.194E+02 -.230E+02 0.136E+02 -.379E-02 0.777E-04 0.903E-03 0.217E+02 -.292E+02 0.328E+02 -.410E+02 0.626E+01 -.463E+02 0.194E+02 0.230E+02 0.136E+02 -.379E-02 -.781E-04 0.903E-03 -.217E+02 -.292E+02 -.328E+02 0.410E+02 0.626E+01 0.463E+02 -.194E+02 0.230E+02 -.136E+02 0.379E-02 -.777E-04 -.903E-03 0.347E+02 0.193E-04 -.586E+02 -.621E+02 -.371E-11 0.356E+02 0.274E+02 0.000E+00 0.230E+02 0.127E-01 -.502E-06 0.180E-02 -.347E+02 -.193E-04 0.586E+02 0.621E+02 0.527E-11 -.356E+02 -.274E+02 0.000E+00 -.230E+02 -.127E-01 0.502E-06 -.180E-02 -.721E+02 -.198E-05 -.800E+01 0.794E+02 -.831E-12 0.684E+01 -.750E+01 0.000E+00 0.127E+01 0.452E-03 0.658E-07 -.861E-03 0.721E+02 0.198E-05 0.800E+01 -.794E+02 0.100E-11 -.684E+01 0.750E+01 0.000E+00 -.127E+01 -.452E-03 -.658E-07 0.861E-03 0.190E+01 0.136E-05 -.962E+02 -.242E+01 -.302E-12 0.104E+03 0.455E+00 0.000E+00 -.821E+01 0.327E-03 0.311E-07 -.309E-03 -.190E+01 -.136E-05 0.962E+02 0.242E+01 0.371E-12 -.104E+03 -.455E+00 0.000E+00 0.821E+01 -.327E-03 -.311E-07 0.309E-03 -.536E+02 -.393E-05 -.332E+02 0.603E+02 -.719E-12 0.357E+02 -.676E+01 0.000E+00 -.238E+01 0.188E-02 -.437E-07 -.298E-03 0.536E+02 0.393E-05 0.332E+02 -.603E+02 0.147E-11 -.357E+02 0.676E+01 0.000E+00 0.238E+01 -.188E-02 0.437E-07 0.298E-03 0.445E+02 -.125E-05 -.931E+02 -.491E+02 -.631E-12 0.100E+03 0.462E+01 0.000E+00 -.700E+01 -.169E-03 0.380E-07 0.172E-03 -.445E+02 0.125E-05 0.931E+02 0.491E+02 0.227E-11 -.100E+03 -.462E+01 0.000E+00 0.700E+01 0.169E-03 -.380E-07 -.172E-03 -.356E+02 0.317E+02 -.469E+02 0.400E+02 -.340E+02 0.519E+02 -.437E+01 0.228E+01 -.498E+01 -.526E-03 -.224E-04 -.129E-03 0.356E+02 0.317E+02 0.469E+02 -.400E+02 -.340E+02 -.519E+02 0.437E+01 0.228E+01 0.498E+01 0.526E-03 -.225E-04 0.129E-03 0.356E+02 -.317E+02 0.469E+02 -.400E+02 0.340E+02 -.519E+02 0.437E+01 -.228E+01 0.498E+01 0.526E-03 0.224E-04 0.129E-03 -.356E+02 -.317E+02 -.469E+02 0.400E+02 0.340E+02 0.519E+02 -.437E+01 -.228E+01 -.498E+01 -.526E-03 0.225E-04 -.129E-03 0.427E+02 0.661E+02 0.215E+02 -.472E+02 -.722E+02 -.238E+02 0.447E+01 0.605E+01 0.236E+01 0.535E-03 -.169E-03 0.385E-03 -.427E+02 0.661E+02 -.215E+02 0.472E+02 -.722E+02 0.238E+02 -.447E+01 0.605E+01 -.236E+01 -.535E-03 -.169E-03 -.385E-03 -.427E+02 -.661E+02 -.215E+02 0.472E+02 0.722E+02 0.238E+02 -.447E+01 -.605E+01 -.236E+01 -.535E-03 0.169E-03 -.385E-03 0.427E+02 -.661E+02 0.215E+02 -.472E+02 0.722E+02 -.238E+02 0.447E+01 -.605E+01 0.236E+01 0.535E-03 0.169E-03 0.385E-03 -.667E+02 -.197E+02 0.386E+02 0.740E+02 0.196E+02 -.412E+02 -.731E+01 0.884E-01 0.253E+01 0.175E-02 -.124E-02 0.283E-03 0.667E+02 -.197E+02 -.386E+02 -.740E+02 0.196E+02 0.412E+02 0.731E+01 0.884E-01 -.253E+01 -.175E-02 -.124E-02 -.283E-03 0.667E+02 0.197E+02 -.386E+02 -.740E+02 -.196E+02 0.412E+02 0.731E+01 -.884E-01 -.253E+01 -.175E-02 0.124E-02 -.283E-03 -.667E+02 0.197E+02 0.386E+02 0.740E+02 -.196E+02 -.412E+02 -.731E+01 -.884E-01 0.253E+01 0.175E-02 0.124E-02 0.283E-03 -.871E+01 -.482E+02 -.245E+02 0.891E+01 0.522E+02 0.313E+02 -.196E+00 -.400E+01 -.687E+01 0.136E-02 -.125E-02 0.491E-03 0.871E+01 -.482E+02 0.245E+02 -.891E+01 0.522E+02 -.313E+02 0.196E+00 -.400E+01 0.687E+01 -.136E-02 -.125E-02 -.491E-03 0.871E+01 0.482E+02 0.245E+02 -.891E+01 -.522E+02 -.313E+02 0.196E+00 0.400E+01 0.687E+01 -.136E-02 0.125E-02 -.491E-03 -.871E+01 0.482E+02 -.245E+02 0.891E+01 -.522E+02 0.313E+02 -.196E+00 0.400E+01 -.687E+01 0.136E-02 0.125E-02 0.491E-03 -.627E+02 0.398E+02 0.444E+02 0.692E+02 -.427E+02 -.481E+02 -.658E+01 0.296E+01 0.373E+01 0.733E-03 -.461E-03 0.631E-03 0.627E+02 0.398E+02 -.444E+02 -.692E+02 -.427E+02 0.481E+02 0.658E+01 0.296E+01 -.373E+01 -.733E-03 -.461E-03 -.631E-03 0.627E+02 -.398E+02 -.444E+02 -.692E+02 0.427E+02 0.481E+02 0.658E+01 -.296E+01 -.373E+01 -.733E-03 0.461E-03 -.631E-03 -.627E+02 -.398E+02 0.444E+02 0.692E+02 0.427E+02 -.481E+02 -.658E+01 -.296E+01 0.373E+01 0.733E-03 0.461E-03 0.631E-03 0.995E+01 0.556E+02 -.260E+02 -.121E+02 -.608E+02 0.318E+02 0.221E+01 0.529E+01 -.584E+01 0.436E-03 -.481E-03 0.885E-03 -.995E+01 0.556E+02 0.260E+02 0.121E+02 -.608E+02 -.318E+02 -.221E+01 0.529E+01 0.584E+01 -.436E-03 -.481E-03 -.885E-03 -.995E+01 -.556E+02 0.260E+02 0.121E+02 0.608E+02 -.318E+02 -.221E+01 -.529E+01 0.584E+01 -.436E-03 0.481E-03 -.885E-03 0.995E+01 -.556E+02 -.260E+02 -.121E+02 0.608E+02 0.318E+02 0.221E+01 -.529E+01 -.584E+01 0.436E-03 0.481E-03 0.885E-03 -.643E+01 0.793E+02 -.277E+01 0.744E+01 -.870E+02 0.210E+01 -.101E+01 0.767E+01 0.670E+00 0.171E-03 0.165E-03 -.108E-03 0.643E+01 0.793E+02 0.277E+01 -.744E+01 -.870E+02 -.210E+01 0.101E+01 0.767E+01 -.670E+00 -.171E-03 0.165E-03 0.108E-03 0.643E+01 -.793E+02 0.277E+01 -.744E+01 0.870E+02 -.210E+01 0.101E+01 -.767E+01 -.670E+00 -.171E-03 -.165E-03 0.108E-03 -.643E+01 -.793E+02 -.277E+01 0.744E+01 0.870E+02 0.210E+01 -.101E+01 -.767E+01 0.670E+00 0.171E-03 -.165E-03 -.108E-03 0.424E+02 -.936E+01 0.197E+02 -.490E+02 0.109E+02 -.235E+02 0.656E+01 -.154E+01 0.383E+01 0.829E-03 -.293E-03 -.261E-03 -.424E+02 -.936E+01 -.197E+02 0.490E+02 0.109E+02 0.235E+02 -.656E+01 -.154E+01 -.383E+01 -.829E-03 -.293E-03 0.261E-03 -.424E+02 0.936E+01 -.197E+02 0.490E+02 -.109E+02 0.235E+02 -.656E+01 0.154E+01 -.383E+01 -.829E-03 0.293E-03 0.261E-03 0.424E+02 0.936E+01 0.197E+02 -.490E+02 -.109E+02 -.235E+02 0.656E+01 0.154E+01 0.383E+01 0.829E-03 0.293E-03 -.261E-03 -.580E+02 0.559E-05 0.132E+02 0.650E+02 0.423E-12 -.155E+02 -.703E+01 0.000E+00 0.232E+01 0.155E-02 -.896E-07 0.133E-03 0.580E+02 -.559E-05 -.132E+02 -.650E+02 -.280E-12 0.155E+02 0.703E+01 0.000E+00 -.232E+01 -.155E-02 0.896E-07 -.133E-03 0.144E+02 0.737E-06 -.805E+02 -.149E+02 -.127E-12 0.886E+02 0.496E+00 0.000E+00 -.812E+01 0.201E-02 -.760E-07 0.377E-03 -.144E+02 -.737E-06 0.805E+02 0.149E+02 0.892E-12 -.886E+02 -.496E+00 0.000E+00 0.812E+01 -.201E-02 0.760E-07 -.377E-03 ----------------------------------------------------------------------------------------------- -.203E-10 -.186E-09 0.134E-09 0.375E-12 -.308E-12 -.213E-12 -.551E-13 0.258E-13 0.213E-13 -.403E-11 -.205E-11 0.334E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24465 0.00000 3.88700 0.063351 0.000000 -0.012739 5.50648 0.00000 5.41872 -0.063351 0.000000 0.012739 2.91024 0.00000 8.70240 0.026736 0.000000 -0.032492 15.84089 0.00000 0.60332 -0.026736 0.000000 0.032492 22.71821 4.97768 7.78768 -0.029026 -0.004482 0.017274 15.66923 4.97768 1.35434 0.029026 -0.004482 -0.017274 5.85108 3.05969 1.43619 0.029026 0.004482 -0.017274 12.90006 3.05969 7.86953 -0.029026 0.004482 0.017274 9.37557 0.00000 4.65286 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.46649 4.01868 4.69378 -0.000000 0.000000 0.000000 14.28464 4.01868 4.61194 -0.000000 0.000000 0.000000 19.41924 4.00094 2.18789 -0.001337 0.003660 0.092200 18.96819 4.00094 6.95413 0.001337 0.003660 -0.092200 9.15004 4.03643 7.03598 0.001337 -0.003660 -0.092200 9.60109 4.03643 2.26974 -0.001337 -0.003660 0.092200 21.07761 5.30395 4.71234 -0.045272 -0.057803 0.014842 17.30982 5.30395 4.42968 0.045272 -0.057803 -0.014842 7.49167 2.73342 4.51153 0.045272 0.057803 -0.014842 11.25946 2.73342 4.79419 -0.045272 0.057803 0.014842 16.82553 2.71587 9.17359 -0.092063 0.121710 -0.044135 21.56190 2.71587 -0.03157 0.092063 0.121710 0.044135 11.74375 5.32150 0.05028 0.092063 -0.121710 0.044135 7.00738 5.32150 9.25544 -0.092063 -0.121710 -0.044135 3.90817 0.00000 2.49839 -0.027031 0.000000 -0.026005 14.84296 0.00000 6.80733 0.027031 0.000000 0.026005 2.12643 0.00000 5.57197 -0.006386 0.000000 -0.002529 16.62471 0.00000 3.73375 0.006386 0.000000 0.002529 23.10507 6.25650 1.11602 -0.011115 -0.008133 0.005241 15.28236 6.25650 8.02600 0.011115 -0.008133 -0.005241 5.46421 1.78086 8.10785 0.011115 0.008133 -0.005241 13.28692 1.78086 1.19787 -0.011115 0.008133 0.005241 20.18582 3.79584 8.55141 0.035400 -0.025863 0.005772 18.20161 3.79584 0.59061 -0.035400 -0.025863 -0.005772 8.38346 4.24153 0.67246 -0.035400 0.025863 -0.005772 10.36767 4.24153 8.63326 0.035400 0.025863 0.005772 20.67732 4.20728 3.81775 0.012092 0.003034 -0.004661 17.71011 4.20728 5.32427 -0.012092 0.003034 0.004661 7.89196 3.83009 5.40612 -0.012092 -0.003034 0.004661 10.85918 3.83009 3.89960 0.012092 -0.003034 -0.004661 20.51533 5.09197 6.06323 0.003228 0.063871 0.009046 17.87210 5.09197 3.07880 -0.003228 0.063871 -0.009046 8.05395 2.94540 3.16064 -0.003228 -0.063871 -0.009046 10.69718 2.94540 6.14508 0.003228 -0.063871 0.009046 20.62009 6.62001 4.14982 0.007214 0.007075 0.024144 17.76734 6.62001 4.99220 -0.007214 0.007075 -0.024144 7.94919 1.41736 5.07405 -0.007214 -0.007075 -0.024144 10.80194 1.41736 4.23167 0.007214 -0.007075 0.024144 20.16186 1.38892 8.95612 -0.056316 -0.033611 -0.068680 18.22557 1.38892 0.18591 0.056316 -0.033611 0.068680 8.40742 6.64845 0.26776 0.056316 0.033611 0.068680 10.34372 6.64845 9.03796 -0.056316 0.033611 -0.068680 21.05270 2.96651 1.35487 0.005675 -0.056788 -0.051075 17.33473 2.96651 7.78715 -0.005675 -0.056788 0.051075 7.51659 5.07086 7.86900 -0.005675 0.056788 0.051075 11.23455 5.07086 1.43672 0.005675 0.056788 -0.051075 22.56356 5.39304 4.80888 0.096841 0.006116 0.004454 15.82387 5.39304 4.33314 -0.096841 0.006116 -0.004454 6.00572 2.64433 4.41499 -0.096841 -0.006116 -0.004454 12.74542 2.64433 4.89073 0.096841 -0.006116 0.004454 3.39797 2.67182 0.11847 -0.129156 0.006137 0.021682 15.35316 2.67182 9.18725 0.129156 0.006137 -0.021682 25.17131 5.36555 9.10540 0.129156 -0.006137 -0.021682 13.21612 5.36555 0.03662 -0.129156 -0.006137 0.021682 0.82284 0.00000 2.13506 0.104721 0.000000 -0.092221 17.92829 0.00000 7.17066 -0.104721 0.000000 0.092221 9.86838 0.00000 6.63704 0.041044 0.000000 -0.012438 8.88276 0.00000 2.66868 -0.041044 0.000000 0.012438 3.54737 2.80340 6.11150 -0.026908 -0.065084 -0.026537 15.20376 2.80340 3.19422 0.026908 -0.065084 0.026537 25.02191 5.23397 3.11237 0.026908 0.065084 0.026537 13.36552 5.23397 6.02965 -0.026908 0.065084 -0.026537 20.10933 5.81731 1.49875 0.025228 0.101177 0.004769 18.27810 5.81731 7.64327 -0.025228 0.101177 -0.004769 8.45995 2.22006 7.72512 -0.025228 -0.101177 -0.004769 10.29118 2.22006 1.58060 0.025228 -0.101177 0.004769 19.49415 2.16209 6.16136 -0.017328 -0.093286 0.038364 18.89328 2.16209 2.98066 0.017328 -0.093286 -0.038364 9.07513 5.87528 3.06251 0.017328 0.093286 -0.038364 9.67600 5.87528 6.24321 -0.017328 0.093286 0.038364 3.56158 2.97677 3.19464 -0.039077 -0.023045 -0.044436 15.18956 2.97677 6.11108 0.039077 -0.023045 0.044436 25.00771 5.06060 6.02923 0.039077 0.023045 0.044436 13.37973 5.06060 3.11279 -0.039077 0.023045 -0.044436 12.09886 0.00000 7.90105 0.061205 0.000000 0.026262 6.65227 0.00000 1.40467 -0.061205 0.000000 -0.026262 1.80733 0.00000 1.98284 -0.220188 0.000000 0.046524 16.94380 0.00000 7.32288 0.220188 0.000000 -0.046524 0.77297 0.00000 3.11353 -0.068309 0.000000 -0.008192 17.97816 0.00000 6.19219 0.068309 0.000000 0.008192 10.80923 0.00000 6.98640 -0.059703 0.000000 0.080423 7.94190 0.00000 2.31932 0.059703 0.000000 -0.080423 9.33524 0.00000 7.45130 -0.034500 0.000000 -0.075016 9.41590 0.00000 1.85442 0.034500 0.000000 0.075016 4.16934 2.45131 6.82096 0.025567 0.011581 -0.012901 14.58179 2.45131 2.48476 -0.025567 0.011581 0.012901 24.39994 5.58606 2.40291 -0.025567 -0.011581 0.012901 13.98749 5.58606 6.73911 0.025567 -0.011581 -0.012901 3.00044 2.03384 5.82699 0.017210 -0.013886 -0.006133 15.75070 2.03384 3.47873 -0.017210 -0.013886 0.006133 25.56885 6.00353 3.39688 -0.017210 0.013886 0.006133 12.81859 6.00353 5.74514 0.017210 0.013886 -0.006133 21.05304 5.81095 1.19791 0.013913 -0.032548 -0.092343 17.33439 5.81095 7.94411 -0.013913 -0.032548 0.092343 7.51625 2.22642 8.02596 -0.013913 0.032548 0.092343 11.23489 2.22642 1.27976 0.013913 0.032548 -0.092343 20.15623 6.31181 2.35089 0.014375 -0.041579 0.013007 18.23120 6.31181 6.79113 -0.014375 -0.041579 -0.013007 8.41305 1.72555 6.87298 -0.014375 0.041579 -0.013007 10.33809 1.72555 2.43274 0.014375 0.041579 0.013007 20.29506 1.79525 5.73048 -0.062442 0.061384 0.009961 18.09237 1.79525 3.41154 0.062442 0.061384 -0.009961 8.27422 6.24212 3.49339 0.062442 -0.061384 -0.009961 10.47692 6.24212 5.81233 -0.062442 -0.061384 0.009961 19.25039 1.51481 6.85641 0.030401 0.051680 -0.063587 19.13704 1.51481 2.28561 -0.030401 0.051680 0.063587 9.31890 6.52256 2.36746 -0.030401 -0.051680 0.063587 9.43224 6.52256 6.93826 0.030401 -0.051680 -0.063587 3.68232 2.00026 3.10295 0.020940 0.006227 0.015814 15.06882 2.00026 6.20277 -0.020940 0.006227 -0.015814 24.88697 6.03710 6.12092 -0.020940 -0.006227 -0.015814 13.50046 6.03710 3.02110 0.020940 -0.006227 0.015814 22.35695 3.15955 2.53682 0.021022 0.037396 0.038322 16.03049 3.15955 6.60520 -0.021022 0.037396 -0.038322 6.21234 4.87782 6.68705 -0.021022 -0.037396 -0.038322 12.53880 4.87782 2.61867 0.021022 -0.037396 0.038322 13.05096 0.00000 7.61665 -0.002050 0.000000 0.006037 5.70017 0.00000 1.68907 0.002050 0.000000 -0.006037 12.06371 0.00000 8.88152 -0.009801 0.000000 0.009039 6.68743 0.00000 0.42420 0.009801 0.000000 -0.009039 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5612665422 eV energy without entropy= -688.5612665422 energy(sigma->0) = -688.56126654 d Force = 0.1201058E-01[ 0.339E-02, 0.206E-01] d Energy = 0.1129987E-01 0.711E-03 d Force =-0.2825986E+01[-0.271E+01,-0.295E+01] d Ewald = 0.2379618E+01-0.521E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1224283E-03 (-0.4080073E+00) number of electron 559.9999978 magnetization augmentation part 35.1611000 magnetization free energy = -0.676023787677E+03 energy without entropy= -0.676023787677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.7310893E-02 (-0.8809966E-02) number of electron 559.9999978 magnetization augmentation part 35.1569516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0646 1.0646 free energy = -0.676031098570E+03 energy without entropy= -0.676031098570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7312529E-03 (-0.1926826E-03) number of electron 559.9999978 magnetization augmentation part 35.1565656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4517 1.0449 1.8585 free energy = -0.676030367317E+03 energy without entropy= -0.676030367317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1404546E-03 (-0.1034257E-03) number of electron 559.9999978 magnetization augmentation part 35.1577346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4258 2.2325 1.0225 1.0225 free energy = -0.676030226863E+03 energy without entropy= -0.676030226863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2595931E-05 (-0.1859513E-04) number of electron 559.9999978 magnetization augmentation part 35.1572979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 2.3071 1.1263 1.1263 0.7943 free energy = -0.676030229459E+03 energy without entropy= -0.676030229459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.3235618E-05 (-0.2800785E-05) number of electron 559.9999978 magnetization augmentation part 35.1572979 magnetization free energy = -0.676030226223E+03 energy without entropy= -0.676030226223E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3100 2 -35.3100 3 -35.0494 4 -35.0494 5 -34.8511 6 -34.8511 7 -34.8511 8 -34.8511 9 -38.8632 10 -39.4765 11 -38.8297 12 -38.8297 13 -38.7716 14 -38.7716 15 -38.7716 16 -38.7716 17 -94.9333 18 -94.9333 19 -94.9333 20 -94.9333 21 -94.7546 22 -94.7546 23 -94.7546 24 -94.7546 25 -93.8401 26 -93.8401 27 -93.5139 28 -93.5139 29 -93.1644 30 -93.1644 31 -93.1644 32 -93.1644 33 -74.3111 34 -74.3111 35 -74.3111 36 -74.3111 37 -74.3896 38 -74.3896 39 -74.3896 40 -74.3896 41 -74.4477 42 -74.4477 43 -74.4477 44 -74.4477 45 -74.6163 46 -74.6163 47 -74.6163 48 -74.6163 49 -74.4748 50 -74.4748 51 -74.4748 52 -74.4748 53 -74.4133 54 -74.4133 55 -74.4133 56 -74.4133 57 -74.5288 58 -74.5288 59 -74.5288 60 -74.5288 61 -74.0908 62 -74.0908 63 -74.0908 64 -74.0908 65 -75.4815 66 -75.4815 67 -74.7572 68 -74.7572 69 -75.0685 70 -75.0685 71 -75.0685 72 -75.0685 73 -74.6050 74 -74.6050 75 -74.6050 76 -74.6050 77 -75.0335 78 -75.0335 79 -75.0335 80 -75.0335 81 -74.9084 82 -74.9084 83 -74.9084 84 -74.9084 85 -74.9405 86 -74.9405 87 -38.8073 88 -38.8073 89 -39.2318 90 -39.2318 91 -37.8371 92 -37.8371 93 -38.8511 94 -38.8511 95 -38.1638 96 -38.1638 97 -38.1638 98 -38.1638 99 -38.6973 100 -38.6973 101 -38.6973 102 -38.6973 103 -37.9712 104 -37.9712 105 -37.9712 106 -37.9712 107 -38.2931 108 -38.2931 109 -38.2931 110 -38.2931 111 -38.6803 112 -38.6803 113 -38.6803 114 -38.6803 115 -38.7607 116 -38.7607 117 -38.7607 118 -38.7607 119 -38.4755 120 -38.4755 121 -38.4755 122 -38.4755 123 -38.1339 124 -38.1339 125 -38.1339 126 -38.1339 127 -38.4158 128 -38.4158 129 -38.5980 130 -38.5980 E-fermi : -0.1339 XC(G=0): -8.6444 alpha+bet : -7.8885 Fermi energy: -0.1338917588 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0341 2.00000 2 -28.0341 2.00000 3 -27.7874 2.00000 4 -27.7874 2.00000 5 -27.5866 2.00000 6 -27.5865 2.00000 7 -27.5801 2.00000 8 -27.5800 2.00000 9 -23.4066 2.00000 10 -23.3972 2.00000 11 -23.3368 2.00000 12 -23.3341 2.00000 13 -23.1845 2.00000 14 -23.1762 2.00000 15 -23.1217 2.00000 16 -23.1151 2.00000 17 -20.2152 2.00000 18 -20.2011 2.00000 19 -19.8422 2.00000 20 -19.8241 2.00000 21 -19.7953 2.00000 22 -19.7932 2.00000 23 -19.7787 2.00000 24 -19.7530 2.00000 25 -19.7090 2.00000 26 -19.7063 2.00000 27 -19.6930 2.00000 28 -19.6810 2.00000 29 -19.6125 2.00000 30 -19.6082 2.00000 31 -19.5573 2.00000 32 -19.5499 2.00000 33 -19.5032 2.00000 34 -19.4899 2.00000 35 -19.4585 2.00000 36 -19.4190 2.00000 37 -19.2605 2.00000 38 -19.2171 2.00000 39 -19.2110 2.00000 40 -19.1831 2.00000 41 -19.1637 2.00000 42 -19.1602 2.00000 43 -19.1152 2.00000 44 -19.1123 2.00000 45 -19.1079 2.00000 46 -19.1073 2.00000 47 -19.0610 2.00000 48 -19.0496 2.00000 49 -19.0472 2.00000 50 -19.0180 2.00000 51 -18.9925 2.00000 52 -18.9753 2.00000 53 -18.9737 2.00000 54 -18.9528 2.00000 55 -18.9333 2.00000 56 -18.9213 2.00000 57 -18.9032 2.00000 58 -18.8990 2.00000 59 -18.8900 2.00000 60 -18.8593 2.00000 61 -18.8301 2.00000 62 -18.8015 2.00000 63 -13.5260 2.00000 64 -13.5244 2.00000 65 -13.0607 2.00000 66 -13.0605 2.00000 67 -12.9328 2.00000 68 -12.9306 2.00000 69 -12.7969 2.00000 70 -12.7950 2.00000 71 -11.5611 2.00000 72 -11.5608 2.00000 73 -11.5318 2.00000 74 -11.5297 2.00000 75 -11.5118 2.00000 76 -11.5117 2.00000 77 -11.3313 2.00000 78 -11.3308 2.00000 79 -11.2882 2.00000 80 -11.2842 2.00000 81 -11.2774 2.00000 82 -11.2761 2.00000 83 -11.1761 2.00000 84 -11.1681 2.00000 85 -11.1380 2.00000 86 -11.1310 2.00000 87 -11.1046 2.00000 88 -11.1024 2.00000 89 -11.0854 2.00000 90 -11.0841 2.00000 91 -11.0817 2.00000 92 -11.0815 2.00000 93 -11.0671 2.00000 94 -11.0668 2.00000 95 -9.4697 2.00000 96 -9.2845 2.00000 97 -9.2392 2.00000 98 -9.1691 2.00000 99 -9.0552 2.00000 100 -8.8809 2.00000 101 -8.8493 2.00000 102 -8.7099 2.00000 103 -8.0958 2.00000 104 -8.0531 2.00000 105 -7.7692 2.00000 106 -7.7160 2.00000 107 -7.7112 2.00000 108 -7.6916 2.00000 109 -7.6661 2.00000 110 -7.6284 2.00000 111 -7.5901 2.00000 112 -7.5318 2.00000 113 -7.5209 2.00000 114 -7.5056 2.00000 115 -7.4877 2.00000 116 -7.4590 2.00000 117 -7.4306 2.00000 118 -7.3985 2.00000 119 -7.3417 2.00000 120 -7.3310 2.00000 121 -7.2427 2.00000 122 -7.1720 2.00000 123 -7.0657 2.00000 124 -6.9942 2.00000 125 -6.9872 2.00000 126 -6.9544 2.00000 127 -6.9493 2.00000 128 -6.8658 2.00000 129 -6.8046 2.00000 130 -6.7372 2.00000 131 -6.6061 2.00000 132 -6.6053 2.00000 133 -6.5974 2.00000 134 -6.5751 2.00000 135 -6.5185 2.00000 136 -6.4828 2.00000 137 -6.4309 2.00000 138 -6.3648 2.00000 139 -6.3356 2.00000 140 -6.2503 2.00000 141 -6.2354 2.00000 142 -6.2034 2.00000 143 -6.1146 2.00000 144 -6.1053 2.00000 145 -6.0076 2.00000 146 -5.9858 2.00000 147 -5.8079 2.00000 148 -5.7669 2.00000 149 -5.3869 2.00000 150 -5.3135 2.00000 151 -5.3018 2.00000 152 -5.2623 2.00000 153 -5.2502 2.00000 154 -5.1715 2.00000 155 -4.9665 2.00000 156 -4.8767 2.00000 157 -4.8583 2.00000 158 -4.6832 2.00000 159 -4.6396 2.00000 160 -4.6178 2.00000 161 -4.5643 2.00000 162 -4.4449 2.00000 163 -4.4294 2.00000 164 -4.3803 2.00000 165 -4.2850 2.00000 166 -4.2834 2.00000 167 -4.1033 2.00000 168 -4.0790 2.00000 169 -3.7735 2.00000 170 -3.6625 2.00000 171 -3.6426 2.00000 172 -3.6317 2.00000 173 -3.5221 2.00000 174 -3.5034 2.00000 175 -3.4990 2.00000 176 -3.4618 2.00000 177 -3.4497 2.00000 178 -3.4415 2.00000 179 -3.4084 2.00000 180 -3.3918 2.00000 181 -3.3887 2.00000 182 -3.3311 2.00000 183 -3.2715 2.00000 184 -3.2584 2.00000 185 -3.2389 2.00000 186 -3.2159 2.00000 187 -3.1833 2.00000 188 -3.1139 2.00000 189 -3.1078 2.00000 190 -3.0752 2.00000 191 -3.0461 2.00000 192 -2.9981 2.00000 193 -2.9787 2.00000 194 -2.9647 2.00000 195 -2.9481 2.00000 196 -2.9009 2.00000 197 -2.8637 2.00000 198 -2.8418 2.00000 199 -2.8048 2.00000 200 -2.7631 2.00000 201 -2.7593 2.00000 202 -2.6642 2.00000 203 -2.6240 2.00000 204 -2.6123 2.00000 205 -2.6012 2.00000 206 -2.5629 2.00000 207 -2.5466 2.00000 208 -2.4956 2.00000 209 -2.4594 2.00000 210 -2.4113 2.00000 211 -2.3688 2.00000 212 -2.3228 2.00000 213 -2.2966 2.00000 214 -2.2519 2.00000 215 -2.1490 2.00000 216 -2.1345 2.00000 217 -2.0636 2.00000 218 -2.0499 2.00000 219 -2.0071 2.00000 220 -1.9416 2.00000 221 -1.8962 2.00000 222 -1.8843 2.00000 223 -1.8077 2.00000 224 -1.7966 2.00000 225 -1.7951 2.00000 226 -1.7831 2.00000 227 -1.7532 2.00000 228 -1.7224 2.00000 229 -1.6691 2.00000 230 -1.6463 2.00000 231 -1.6110 2.00000 232 -1.5979 2.00000 233 -1.5646 2.00000 234 -1.5498 2.00000 235 -1.4990 2.00000 236 -1.4931 2.00000 237 -1.3634 2.00000 238 -1.3550 2.00000 239 -1.3500 2.00000 240 -1.3211 2.00000 241 -1.2861 2.00000 242 -1.2522 2.00000 243 -1.2448 2.00000 244 -1.2401 2.00000 245 -1.1925 2.00000 246 -1.1460 2.00000 247 -1.1358 2.00000 248 -1.1253 2.00000 249 -1.0902 2.00000 250 -1.0770 2.00000 251 -1.0567 2.00000 252 -1.0261 2.00000 253 -1.0078 2.00000 254 -0.9853 2.00000 255 -0.9695 2.00000 256 -0.9672 2.00000 257 -0.9574 2.00000 258 -0.9429 2.00000 259 -0.9190 2.00000 260 -0.8966 2.00000 261 -0.8823 2.00000 262 -0.8788 2.00000 263 -0.8656 2.00000 264 -0.8329 2.00000 265 -0.8215 2.00000 266 -0.8143 2.00000 267 -0.8048 2.00000 268 -0.8013 2.00000 269 -0.7723 2.00000 270 -0.7561 2.00000 271 -0.7314 2.00000 272 -0.7313 2.00000 273 -0.6988 2.00000 274 -0.6922 2.00000 275 -0.6169 2.00000 276 -0.6111 2.00000 277 -0.6062 2.00000 278 -0.5913 2.00000 279 -0.4282 2.00000 280 -0.4099 2.00000 281 4.6152 0.00000 282 5.7210 0.00000 283 5.8799 0.00000 284 6.3041 0.00000 285 6.5100 0.00000 286 6.5421 0.00000 287 6.5647 0.00000 288 6.7208 0.00000 289 6.7455 0.00000 290 6.8130 0.00000 291 7.0411 0.00000 292 7.0871 0.00000 293 7.0912 0.00000 294 7.1763 0.00000 295 7.2676 0.00000 296 7.2862 0.00000 297 7.3929 0.00000 298 7.4382 0.00000 299 7.4653 0.00000 300 7.5566 0.00000 301 7.6944 0.00000 302 7.7181 0.00000 303 7.7276 0.00000 304 7.7451 0.00000 305 7.8134 0.00000 306 7.8451 0.00000 307 7.8697 0.00000 308 7.8761 0.00000 309 7.9153 0.00000 310 8.0106 0.00000 311 8.0144 0.00000 312 8.0154 0.00000 313 8.0201 0.00000 314 8.1199 0.00000 315 8.1450 0.00000 316 8.1700 0.00000 317 8.2065 0.00000 318 8.2094 0.00000 319 8.2199 0.00000 320 8.2694 0.00000 321 8.2785 0.00000 322 8.2931 0.00000 323 8.3293 0.00000 324 8.3640 0.00000 325 8.4421 0.00000 326 8.4554 0.00000 327 8.5466 0.00000 328 8.5566 0.00000 329 8.5675 0.00000 330 8.6398 0.00000 331 8.6607 0.00000 332 8.6754 0.00000 333 8.6983 0.00000 334 8.7035 0.00000 335 8.7750 0.00000 336 8.7796 0.00000 337 8.7838 0.00000 338 8.8132 0.00000 339 8.8327 0.00000 340 8.8391 0.00000 341 8.9128 0.00000 342 8.9269 0.00000 343 8.9386 0.00000 344 9.0367 0.00000 345 9.0445 0.00000 346 9.0463 0.00000 347 9.0562 0.00000 348 9.0728 0.00000 349 9.0924 0.00000 350 9.1910 0.00000 351 9.2145 0.00000 352 9.2221 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0341 2.00000 2 -28.0341 2.00000 3 -27.7874 2.00000 4 -27.7874 2.00000 5 -27.5865 2.00000 6 -27.5865 2.00000 7 -27.5800 2.00000 8 -27.5800 2.00000 9 -23.4057 2.00000 10 -23.3981 2.00000 11 -23.3376 2.00000 12 -23.3332 2.00000 13 -23.1850 2.00000 14 -23.1757 2.00000 15 -23.1211 2.00000 16 -23.1157 2.00000 17 -20.2152 2.00000 18 -20.2010 2.00000 19 -19.8411 2.00000 20 -19.8246 2.00000 21 -19.7958 2.00000 22 -19.7955 2.00000 23 -19.7753 2.00000 24 -19.7535 2.00000 25 -19.7133 2.00000 26 -19.7032 2.00000 27 -19.6886 2.00000 28 -19.6835 2.00000 29 -19.6124 2.00000 30 -19.6110 2.00000 31 -19.5539 2.00000 32 -19.5528 2.00000 33 -19.5026 2.00000 34 -19.4902 2.00000 35 -19.4572 2.00000 36 -19.4198 2.00000 37 -19.2553 2.00000 38 -19.2191 2.00000 39 -19.2152 2.00000 40 -19.1842 2.00000 41 -19.1671 2.00000 42 -19.1564 2.00000 43 -19.1172 2.00000 44 -19.1120 2.00000 45 -19.1063 2.00000 46 -19.1038 2.00000 47 -19.0651 2.00000 48 -19.0632 2.00000 49 -19.0306 2.00000 50 -19.0091 2.00000 51 -18.9960 2.00000 52 -18.9823 2.00000 53 -18.9738 2.00000 54 -18.9513 2.00000 55 -18.9348 2.00000 56 -18.9211 2.00000 57 -18.9017 2.00000 58 -18.9000 2.00000 59 -18.8891 2.00000 60 -18.8597 2.00000 61 -18.8306 2.00000 62 -18.8013 2.00000 63 -13.5253 2.00000 64 -13.5251 2.00000 65 -13.0609 2.00000 66 -13.0603 2.00000 67 -12.9320 2.00000 68 -12.9314 2.00000 69 -12.7962 2.00000 70 -12.7956 2.00000 71 -11.5613 2.00000 72 -11.5607 2.00000 73 -11.5312 2.00000 74 -11.5303 2.00000 75 -11.5118 2.00000 76 -11.5117 2.00000 77 -11.3310 2.00000 78 -11.3310 2.00000 79 -11.2872 2.00000 80 -11.2862 2.00000 81 -11.2770 2.00000 82 -11.2763 2.00000 83 -11.1725 2.00000 84 -11.1722 2.00000 85 -11.1342 2.00000 86 -11.1341 2.00000 87 -11.1036 2.00000 88 -11.1035 2.00000 89 -11.0850 2.00000 90 -11.0844 2.00000 91 -11.0819 2.00000 92 -11.0816 2.00000 93 -11.0670 2.00000 94 -11.0670 2.00000 95 -9.4355 2.00000 96 -9.3696 2.00000 97 -9.2064 2.00000 98 -9.1276 2.00000 99 -9.0475 2.00000 100 -8.9328 2.00000 101 -8.8190 2.00000 102 -8.7236 2.00000 103 -8.0956 2.00000 104 -8.0540 2.00000 105 -7.7614 2.00000 106 -7.7305 2.00000 107 -7.7043 2.00000 108 -7.6887 2.00000 109 -7.6602 2.00000 110 -7.6436 2.00000 111 -7.5631 2.00000 112 -7.5585 2.00000 113 -7.5152 2.00000 114 -7.5081 2.00000 115 -7.4622 2.00000 116 -7.4591 2.00000 117 -7.4033 2.00000 118 -7.4008 2.00000 119 -7.3583 2.00000 120 -7.3422 2.00000 121 -7.1755 2.00000 122 -7.1522 2.00000 123 -7.1216 2.00000 124 -7.0853 2.00000 125 -7.0032 2.00000 126 -6.9964 2.00000 127 -6.9387 2.00000 128 -6.8459 2.00000 129 -6.7274 2.00000 130 -6.7067 2.00000 131 -6.6570 2.00000 132 -6.6298 2.00000 133 -6.5625 2.00000 134 -6.5230 2.00000 135 -6.5216 2.00000 136 -6.4780 2.00000 137 -6.4564 2.00000 138 -6.4088 2.00000 139 -6.3062 2.00000 140 -6.2775 2.00000 141 -6.2195 2.00000 142 -6.2077 2.00000 143 -6.1082 2.00000 144 -6.1069 2.00000 145 -6.0104 2.00000 146 -5.9795 2.00000 147 -5.8031 2.00000 148 -5.7740 2.00000 149 -5.3694 2.00000 150 -5.3335 2.00000 151 -5.2911 2.00000 152 -5.2777 2.00000 153 -5.2495 2.00000 154 -5.1756 2.00000 155 -4.9244 2.00000 156 -4.9161 2.00000 157 -4.7937 2.00000 158 -4.7482 2.00000 159 -4.6335 2.00000 160 -4.6256 2.00000 161 -4.5130 2.00000 162 -4.4641 2.00000 163 -4.4351 2.00000 164 -4.3899 2.00000 165 -4.2981 2.00000 166 -4.2790 2.00000 167 -4.1095 2.00000 168 -4.0725 2.00000 169 -3.7896 2.00000 170 -3.6724 2.00000 171 -3.6262 2.00000 172 -3.6097 2.00000 173 -3.5380 2.00000 174 -3.5161 2.00000 175 -3.4882 2.00000 176 -3.4707 2.00000 177 -3.4556 2.00000 178 -3.4527 2.00000 179 -3.4212 2.00000 180 -3.4006 2.00000 181 -3.3776 2.00000 182 -3.3406 2.00000 183 -3.2662 2.00000 184 -3.2408 2.00000 185 -3.2067 2.00000 186 -3.2037 2.00000 187 -3.1748 2.00000 188 -3.1183 2.00000 189 -3.1115 2.00000 190 -3.0920 2.00000 191 -3.0238 2.00000 192 -3.0151 2.00000 193 -2.9738 2.00000 194 -2.9451 2.00000 195 -2.9397 2.00000 196 -2.9085 2.00000 197 -2.8937 2.00000 198 -2.8773 2.00000 199 -2.8202 2.00000 200 -2.7606 2.00000 201 -2.6954 2.00000 202 -2.6750 2.00000 203 -2.6151 2.00000 204 -2.6112 2.00000 205 -2.5917 2.00000 206 -2.5819 2.00000 207 -2.5177 2.00000 208 -2.5027 2.00000 209 -2.4564 2.00000 210 -2.4205 2.00000 211 -2.3525 2.00000 212 -2.3492 2.00000 213 -2.2720 2.00000 214 -2.2628 2.00000 215 -2.1373 2.00000 216 -2.1237 2.00000 217 -2.0869 2.00000 218 -2.0669 2.00000 219 -1.9977 2.00000 220 -1.9569 2.00000 221 -1.9102 2.00000 222 -1.9027 2.00000 223 -1.8257 2.00000 224 -1.8065 2.00000 225 -1.7577 2.00000 226 -1.7486 2.00000 227 -1.7408 2.00000 228 -1.6916 2.00000 229 -1.6799 2.00000 230 -1.6676 2.00000 231 -1.6297 2.00000 232 -1.5952 2.00000 233 -1.5687 2.00000 234 -1.5174 2.00000 235 -1.5120 2.00000 236 -1.4869 2.00000 237 -1.3789 2.00000 238 -1.3428 2.00000 239 -1.3301 2.00000 240 -1.3216 2.00000 241 -1.2936 2.00000 242 -1.2658 2.00000 243 -1.2516 2.00000 244 -1.2486 2.00000 245 -1.2092 2.00000 246 -1.1448 2.00000 247 -1.1298 2.00000 248 -1.1111 2.00000 249 -1.0818 2.00000 250 -1.0781 2.00000 251 -1.0616 2.00000 252 -1.0411 2.00000 253 -1.0166 2.00000 254 -0.9983 2.00000 255 -0.9795 2.00000 256 -0.9618 2.00000 257 -0.9406 2.00000 258 -0.9223 2.00000 259 -0.9133 2.00000 260 -0.8856 2.00000 261 -0.8839 2.00000 262 -0.8790 2.00000 263 -0.8630 2.00000 264 -0.8350 2.00000 265 -0.8287 2.00000 266 -0.8083 2.00000 267 -0.7979 2.00000 268 -0.7942 2.00000 269 -0.7777 2.00000 270 -0.7666 2.00000 271 -0.7363 2.00000 272 -0.7279 2.00000 273 -0.7203 2.00000 274 -0.6983 2.00000 275 -0.6437 2.00000 276 -0.6152 2.00000 277 -0.6076 2.00000 278 -0.5408 2.00000 279 -0.4335 2.00000 280 -0.4222 2.00000 281 4.9273 0.00000 282 5.1718 0.00000 283 6.0280 0.00000 284 6.1990 0.00000 285 6.4215 0.00000 286 6.5769 0.00000 287 6.5901 0.00000 288 6.6776 0.00000 289 6.8640 0.00000 290 6.9107 0.00000 291 7.0691 0.00000 292 7.1040 0.00000 293 7.2397 0.00000 294 7.2598 0.00000 295 7.2903 0.00000 296 7.3524 0.00000 297 7.3861 0.00000 298 7.4778 0.00000 299 7.4804 0.00000 300 7.5467 0.00000 301 7.6412 0.00000 302 7.6518 0.00000 303 7.6858 0.00000 304 7.7193 0.00000 305 7.7545 0.00000 306 7.8023 0.00000 307 7.8764 0.00000 308 7.9056 0.00000 309 7.9402 0.00000 310 7.9812 0.00000 311 7.9830 0.00000 312 8.0223 0.00000 313 8.0316 0.00000 314 8.0838 0.00000 315 8.0943 0.00000 316 8.1640 0.00000 317 8.1657 0.00000 318 8.1926 0.00000 319 8.2418 0.00000 320 8.2536 0.00000 321 8.3029 0.00000 322 8.3115 0.00000 323 8.4088 0.00000 324 8.4150 0.00000 325 8.4180 0.00000 326 8.4684 0.00000 327 8.4709 0.00000 328 8.5098 0.00000 329 8.5553 0.00000 330 8.5696 0.00000 331 8.5951 0.00000 332 8.6382 0.00000 333 8.6806 0.00000 334 8.6884 0.00000 335 8.7409 0.00000 336 8.7533 0.00000 337 8.7788 0.00000 338 8.8334 0.00000 339 8.8820 0.00000 340 8.8923 0.00000 341 8.9371 0.00000 342 8.9429 0.00000 343 8.9982 0.00000 344 9.0054 0.00000 345 9.0211 0.00000 346 9.0384 0.00000 347 9.1044 0.00000 348 9.1221 0.00000 349 9.1535 0.00000 350 9.1851 0.00000 351 9.1882 0.00000 352 9.2269 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0341 2.00000 2 -28.0341 2.00000 3 -27.7874 2.00000 4 -27.7874 2.00000 5 -27.5866 2.00000 6 -27.5865 2.00000 7 -27.5801 2.00000 8 -27.5800 2.00000 9 -23.4049 2.00000 10 -23.3989 2.00000 11 -23.3386 2.00000 12 -23.3323 2.00000 13 -23.1855 2.00000 14 -23.1752 2.00000 15 -23.1207 2.00000 16 -23.1162 2.00000 17 -20.2153 2.00000 18 -20.2010 2.00000 19 -19.8397 2.00000 20 -19.8237 2.00000 21 -19.7982 2.00000 22 -19.7959 2.00000 23 -19.7722 2.00000 24 -19.7570 2.00000 25 -19.7185 2.00000 26 -19.6937 2.00000 27 -19.6891 2.00000 28 -19.6857 2.00000 29 -19.6178 2.00000 30 -19.6079 2.00000 31 -19.5534 2.00000 32 -19.5531 2.00000 33 -19.5019 2.00000 34 -19.4908 2.00000 35 -19.4564 2.00000 36 -19.4200 2.00000 37 -19.2505 2.00000 38 -19.2205 2.00000 39 -19.2185 2.00000 40 -19.1852 2.00000 41 -19.1753 2.00000 42 -19.1491 2.00000 43 -19.1139 2.00000 44 -19.1136 2.00000 45 -19.1111 2.00000 46 -19.1012 2.00000 47 -19.0729 2.00000 48 -19.0489 2.00000 49 -19.0353 2.00000 50 -19.0038 2.00000 51 -18.9941 2.00000 52 -18.9915 2.00000 53 -18.9743 2.00000 54 -18.9496 2.00000 55 -18.9348 2.00000 56 -18.9200 2.00000 57 -18.9015 2.00000 58 -18.9007 2.00000 59 -18.8887 2.00000 60 -18.8602 2.00000 61 -18.8312 2.00000 62 -18.8010 2.00000 63 -13.5257 2.00000 64 -13.5247 2.00000 65 -13.0614 2.00000 66 -13.0599 2.00000 67 -12.9322 2.00000 68 -12.9311 2.00000 69 -12.7973 2.00000 70 -12.7944 2.00000 71 -11.5615 2.00000 72 -11.5606 2.00000 73 -11.5308 2.00000 74 -11.5306 2.00000 75 -11.5119 2.00000 76 -11.5116 2.00000 77 -11.3313 2.00000 78 -11.3308 2.00000 79 -11.2872 2.00000 80 -11.2857 2.00000 81 -11.2772 2.00000 82 -11.2768 2.00000 83 -11.1765 2.00000 84 -11.1673 2.00000 85 -11.1375 2.00000 86 -11.1324 2.00000 87 -11.1051 2.00000 88 -11.1020 2.00000 89 -11.0858 2.00000 90 -11.0834 2.00000 91 -11.0826 2.00000 92 -11.0810 2.00000 93 -11.0671 2.00000 94 -11.0670 2.00000 95 -9.4719 2.00000 96 -9.2721 2.00000 97 -9.2214 2.00000 98 -9.1397 2.00000 99 -9.0823 2.00000 100 -8.9233 2.00000 101 -8.8955 2.00000 102 -8.6475 2.00000 103 -8.0952 2.00000 104 -8.0582 2.00000 105 -7.7541 2.00000 106 -7.7326 2.00000 107 -7.7202 2.00000 108 -7.6916 2.00000 109 -7.6570 2.00000 110 -7.6290 2.00000 111 -7.6091 2.00000 112 -7.5252 2.00000 113 -7.5185 2.00000 114 -7.4964 2.00000 115 -7.4504 2.00000 116 -7.4443 2.00000 117 -7.4341 2.00000 118 -7.3911 2.00000 119 -7.3529 2.00000 120 -7.3458 2.00000 121 -7.2187 2.00000 122 -7.1620 2.00000 123 -7.1054 2.00000 124 -7.0307 2.00000 125 -7.0288 2.00000 126 -6.9688 2.00000 127 -6.9517 2.00000 128 -6.8192 2.00000 129 -6.8175 2.00000 130 -6.7462 2.00000 131 -6.5963 2.00000 132 -6.5837 2.00000 133 -6.5664 2.00000 134 -6.5246 2.00000 135 -6.4987 2.00000 136 -6.4879 2.00000 137 -6.4530 2.00000 138 -6.4453 2.00000 139 -6.3287 2.00000 140 -6.2525 2.00000 141 -6.2243 2.00000 142 -6.1969 2.00000 143 -6.1181 2.00000 144 -6.1027 2.00000 145 -6.0171 2.00000 146 -5.9701 2.00000 147 -5.7981 2.00000 148 -5.7809 2.00000 149 -5.3753 2.00000 150 -5.3205 2.00000 151 -5.3129 2.00000 152 -5.2819 2.00000 153 -5.2252 2.00000 154 -5.1770 2.00000 155 -4.9498 2.00000 156 -4.8937 2.00000 157 -4.7826 2.00000 158 -4.7182 2.00000 159 -4.6959 2.00000 160 -4.5931 2.00000 161 -4.5229 2.00000 162 -4.4881 2.00000 163 -4.4048 2.00000 164 -4.3969 2.00000 165 -4.3092 2.00000 166 -4.2799 2.00000 167 -4.1048 2.00000 168 -4.0728 2.00000 169 -3.8012 2.00000 170 -3.6444 2.00000 171 -3.6413 2.00000 172 -3.6231 2.00000 173 -3.5227 2.00000 174 -3.5116 2.00000 175 -3.5038 2.00000 176 -3.4733 2.00000 177 -3.4671 2.00000 178 -3.4241 2.00000 179 -3.4209 2.00000 180 -3.4163 2.00000 181 -3.3872 2.00000 182 -3.3299 2.00000 183 -3.2498 2.00000 184 -3.2452 2.00000 185 -3.2407 2.00000 186 -3.2063 2.00000 187 -3.1474 2.00000 188 -3.1288 2.00000 189 -3.1156 2.00000 190 -3.0745 2.00000 191 -3.0372 2.00000 192 -3.0032 2.00000 193 -2.9839 2.00000 194 -2.9518 2.00000 195 -2.9313 2.00000 196 -2.9071 2.00000 197 -2.8901 2.00000 198 -2.8731 2.00000 199 -2.7759 2.00000 200 -2.7682 2.00000 201 -2.6948 2.00000 202 -2.6409 2.00000 203 -2.6249 2.00000 204 -2.6075 2.00000 205 -2.6017 2.00000 206 -2.5961 2.00000 207 -2.5605 2.00000 208 -2.4740 2.00000 209 -2.4529 2.00000 210 -2.4292 2.00000 211 -2.3878 2.00000 212 -2.3232 2.00000 213 -2.2637 2.00000 214 -2.2523 2.00000 215 -2.1582 2.00000 216 -2.1173 2.00000 217 -2.0745 2.00000 218 -2.0562 2.00000 219 -2.0236 2.00000 220 -1.9691 2.00000 221 -1.8998 2.00000 222 -1.8561 2.00000 223 -1.8367 2.00000 224 -1.8050 2.00000 225 -1.7992 2.00000 226 -1.7533 2.00000 227 -1.7303 2.00000 228 -1.7267 2.00000 229 -1.6889 2.00000 230 -1.6453 2.00000 231 -1.6325 2.00000 232 -1.5731 2.00000 233 -1.5678 2.00000 234 -1.5153 2.00000 235 -1.5149 2.00000 236 -1.4840 2.00000 237 -1.3898 2.00000 238 -1.3311 2.00000 239 -1.3266 2.00000 240 -1.3102 2.00000 241 -1.2975 2.00000 242 -1.2912 2.00000 243 -1.2576 2.00000 244 -1.2389 2.00000 245 -1.2330 2.00000 246 -1.1515 2.00000 247 -1.1233 2.00000 248 -1.1022 2.00000 249 -1.0917 2.00000 250 -1.0800 2.00000 251 -1.0313 2.00000 252 -1.0180 2.00000 253 -1.0128 2.00000 254 -0.9853 2.00000 255 -0.9701 2.00000 256 -0.9644 2.00000 257 -0.9597 2.00000 258 -0.9272 2.00000 259 -0.8979 2.00000 260 -0.8977 2.00000 261 -0.8941 2.00000 262 -0.8793 2.00000 263 -0.8742 2.00000 264 -0.8528 2.00000 265 -0.8385 2.00000 266 -0.8272 2.00000 267 -0.7963 2.00000 268 -0.7866 2.00000 269 -0.7609 2.00000 270 -0.7447 2.00000 271 -0.7418 2.00000 272 -0.7366 2.00000 273 -0.7184 2.00000 274 -0.7004 2.00000 275 -0.6457 2.00000 276 -0.6227 2.00000 277 -0.6085 2.00000 278 -0.5405 2.00000 279 -0.4269 2.00000 280 -0.4185 2.00000 281 5.1018 0.00000 282 5.3426 0.00000 283 5.4449 0.00000 284 6.1142 0.00000 285 6.3909 0.00000 286 6.5682 0.00000 287 6.7384 0.00000 288 6.8711 0.00000 289 6.8888 0.00000 290 6.9128 0.00000 291 7.1054 0.00000 292 7.1323 0.00000 293 7.3004 0.00000 294 7.3125 0.00000 295 7.3304 0.00000 296 7.3666 0.00000 297 7.3851 0.00000 298 7.4666 0.00000 299 7.5005 0.00000 300 7.5080 0.00000 301 7.5437 0.00000 302 7.6448 0.00000 303 7.7024 0.00000 304 7.7504 0.00000 305 7.8122 0.00000 306 7.8359 0.00000 307 7.8441 0.00000 308 7.8722 0.00000 309 7.9458 0.00000 310 7.9574 0.00000 311 7.9745 0.00000 312 8.0052 0.00000 313 8.0226 0.00000 314 8.0344 0.00000 315 8.1256 0.00000 316 8.1333 0.00000 317 8.1943 0.00000 318 8.2017 0.00000 319 8.2445 0.00000 320 8.2644 0.00000 321 8.2897 0.00000 322 8.3370 0.00000 323 8.3744 0.00000 324 8.3992 0.00000 325 8.4341 0.00000 326 8.4465 0.00000 327 8.4821 0.00000 328 8.5538 0.00000 329 8.5754 0.00000 330 8.5830 0.00000 331 8.5952 0.00000 332 8.6237 0.00000 333 8.6608 0.00000 334 8.6692 0.00000 335 8.7141 0.00000 336 8.7153 0.00000 337 8.8017 0.00000 338 8.8115 0.00000 339 8.8196 0.00000 340 8.8554 0.00000 341 8.8617 0.00000 342 8.8729 0.00000 343 8.9558 0.00000 344 8.9697 0.00000 345 8.9943 0.00000 346 9.0105 0.00000 347 9.0288 0.00000 348 9.1680 0.00000 349 9.1831 0.00000 350 9.2042 0.00000 351 9.2125 0.00000 352 9.2490 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0341 2.00000 2 -28.0341 2.00000 3 -27.7874 2.00000 4 -27.7874 2.00000 5 -27.5866 2.00000 6 -27.5865 2.00000 7 -27.5801 2.00000 8 -27.5800 2.00000 9 -23.4061 2.00000 10 -23.3968 2.00000 11 -23.3365 2.00000 12 -23.3338 2.00000 13 -23.1848 2.00000 14 -23.1766 2.00000 15 -23.1219 2.00000 16 -23.1153 2.00000 17 -20.2093 2.00000 18 -20.2072 2.00000 19 -19.8393 2.00000 20 -19.8277 2.00000 21 -19.7975 2.00000 22 -19.7962 2.00000 23 -19.7948 2.00000 24 -19.7320 2.00000 25 -19.7130 2.00000 26 -19.7064 2.00000 27 -19.6925 2.00000 28 -19.6632 2.00000 29 -19.6170 2.00000 30 -19.6091 2.00000 31 -19.5552 2.00000 32 -19.5505 2.00000 33 -19.5099 2.00000 34 -19.4874 2.00000 35 -19.4745 2.00000 36 -19.4025 2.00000 37 -19.2550 2.00000 38 -19.2206 2.00000 39 -19.2094 2.00000 40 -19.1811 2.00000 41 -19.1645 2.00000 42 -19.1608 2.00000 43 -19.1104 2.00000 44 -19.1094 2.00000 45 -19.1083 2.00000 46 -19.0974 2.00000 47 -19.0724 2.00000 48 -19.0595 2.00000 49 -19.0429 2.00000 50 -19.0106 2.00000 51 -19.0079 2.00000 52 -18.9733 2.00000 53 -18.9713 2.00000 54 -18.9508 2.00000 55 -18.9373 2.00000 56 -18.9225 2.00000 57 -18.9027 2.00000 58 -18.9002 2.00000 59 -18.8917 2.00000 60 -18.8580 2.00000 61 -18.8298 2.00000 62 -18.8014 2.00000 63 -13.5287 2.00000 64 -13.5278 2.00000 65 -13.0552 2.00000 66 -13.0543 2.00000 67 -12.9332 2.00000 68 -12.9305 2.00000 69 -12.7975 2.00000 70 -12.7938 2.00000 71 -11.5620 2.00000 72 -11.5611 2.00000 73 -11.5316 2.00000 74 -11.5303 2.00000 75 -11.5154 2.00000 76 -11.5148 2.00000 77 -11.3307 2.00000 78 -11.3303 2.00000 79 -11.2887 2.00000 80 -11.2845 2.00000 81 -11.2774 2.00000 82 -11.2759 2.00000 83 -11.1775 2.00000 84 -11.1689 2.00000 85 -11.1378 2.00000 86 -11.1307 2.00000 87 -11.1050 2.00000 88 -11.1021 2.00000 89 -11.0843 2.00000 90 -11.0842 2.00000 91 -11.0832 2.00000 92 -11.0810 2.00000 93 -11.0671 2.00000 94 -11.0657 2.00000 95 -9.3827 2.00000 96 -9.2601 2.00000 97 -9.1840 2.00000 98 -9.1596 2.00000 99 -8.9905 2.00000 100 -8.9785 2.00000 101 -8.9710 2.00000 102 -8.7915 2.00000 103 -8.0867 2.00000 104 -8.0647 2.00000 105 -7.7783 2.00000 106 -7.7491 2.00000 107 -7.7082 2.00000 108 -7.7060 2.00000 109 -7.6399 2.00000 110 -7.6392 2.00000 111 -7.5672 2.00000 112 -7.5424 2.00000 113 -7.5301 2.00000 114 -7.5054 2.00000 115 -7.4553 2.00000 116 -7.4512 2.00000 117 -7.4212 2.00000 118 -7.4038 2.00000 119 -7.4037 2.00000 120 -7.2854 2.00000 121 -7.2085 2.00000 122 -7.1943 2.00000 123 -7.1407 2.00000 124 -7.0581 2.00000 125 -6.9710 2.00000 126 -6.8926 2.00000 127 -6.8842 2.00000 128 -6.8516 2.00000 129 -6.7693 2.00000 130 -6.6695 2.00000 131 -6.6694 2.00000 132 -6.6065 2.00000 133 -6.5536 2.00000 134 -6.5373 2.00000 135 -6.5352 2.00000 136 -6.4870 2.00000 137 -6.3631 2.00000 138 -6.3518 2.00000 139 -6.3410 2.00000 140 -6.2952 2.00000 141 -6.2875 2.00000 142 -6.1909 2.00000 143 -6.1633 2.00000 144 -6.1408 2.00000 145 -5.9907 2.00000 146 -5.9869 2.00000 147 -5.7996 2.00000 148 -5.7569 2.00000 149 -5.4029 2.00000 150 -5.3021 2.00000 151 -5.2876 2.00000 152 -5.2620 2.00000 153 -5.1923 2.00000 154 -5.1812 2.00000 155 -4.9918 2.00000 156 -4.8997 2.00000 157 -4.8284 2.00000 158 -4.6969 2.00000 159 -4.6264 2.00000 160 -4.5942 2.00000 161 -4.5763 2.00000 162 -4.4410 2.00000 163 -4.4325 2.00000 164 -4.3925 2.00000 165 -4.2365 2.00000 166 -4.2078 2.00000 167 -4.1913 2.00000 168 -4.1759 2.00000 169 -3.7677 2.00000 170 -3.7457 2.00000 171 -3.6959 2.00000 172 -3.5953 2.00000 173 -3.5367 2.00000 174 -3.5353 2.00000 175 -3.4689 2.00000 176 -3.4561 2.00000 177 -3.4186 2.00000 178 -3.4176 2.00000 179 -3.4038 2.00000 180 -3.3698 2.00000 181 -3.2744 2.00000 182 -3.2676 2.00000 183 -3.2258 2.00000 184 -3.2072 2.00000 185 -3.2070 2.00000 186 -3.1556 2.00000 187 -3.1513 2.00000 188 -3.1091 2.00000 189 -3.1005 2.00000 190 -3.0988 2.00000 191 -3.0751 2.00000 192 -3.0408 2.00000 193 -2.9814 2.00000 194 -2.9793 2.00000 195 -2.9435 2.00000 196 -2.8937 2.00000 197 -2.8593 2.00000 198 -2.8578 2.00000 199 -2.8484 2.00000 200 -2.8000 2.00000 201 -2.7266 2.00000 202 -2.6714 2.00000 203 -2.6659 2.00000 204 -2.6624 2.00000 205 -2.6438 2.00000 206 -2.6039 2.00000 207 -2.5786 2.00000 208 -2.5335 2.00000 209 -2.4516 2.00000 210 -2.4419 2.00000 211 -2.3367 2.00000 212 -2.2961 2.00000 213 -2.2586 2.00000 214 -2.2416 2.00000 215 -2.2260 2.00000 216 -2.1590 2.00000 217 -2.0639 2.00000 218 -2.0580 2.00000 219 -1.9888 2.00000 220 -1.9355 2.00000 221 -1.8832 2.00000 222 -1.8202 2.00000 223 -1.8066 2.00000 224 -1.8034 2.00000 225 -1.7664 2.00000 226 -1.7632 2.00000 227 -1.6838 2.00000 228 -1.6640 2.00000 229 -1.6620 2.00000 230 -1.6317 2.00000 231 -1.6231 2.00000 232 -1.6182 2.00000 233 -1.6018 2.00000 234 -1.5852 2.00000 235 -1.5458 2.00000 236 -1.5180 2.00000 237 -1.3544 2.00000 238 -1.3471 2.00000 239 -1.3226 2.00000 240 -1.3043 2.00000 241 -1.3004 2.00000 242 -1.2732 2.00000 243 -1.2473 2.00000 244 -1.2212 2.00000 245 -1.1839 2.00000 246 -1.1437 2.00000 247 -1.1245 2.00000 248 -1.1139 2.00000 249 -1.0840 2.00000 250 -1.0702 2.00000 251 -1.0583 2.00000 252 -1.0390 2.00000 253 -1.0299 2.00000 254 -0.9993 2.00000 255 -0.9980 2.00000 256 -0.9588 2.00000 257 -0.9393 2.00000 258 -0.9314 2.00000 259 -0.9231 2.00000 260 -0.9111 2.00000 261 -0.9081 2.00000 262 -0.8970 2.00000 263 -0.8748 2.00000 264 -0.8566 2.00000 265 -0.8221 2.00000 266 -0.8147 2.00000 267 -0.8053 2.00000 268 -0.7953 2.00000 269 -0.7952 2.00000 270 -0.7797 2.00000 271 -0.7729 2.00000 272 -0.7276 2.00000 273 -0.7158 2.00000 274 -0.6735 2.00000 275 -0.6189 2.00000 276 -0.6162 2.00000 277 -0.6019 2.00000 278 -0.5835 2.00000 279 -0.4317 2.00000 280 -0.4019 2.00000 281 5.1676 0.00000 282 5.4019 0.00000 283 6.0934 0.00000 284 6.1546 0.00000 285 6.2005 0.00000 286 6.3881 0.00000 287 6.7759 0.00000 288 6.7780 0.00000 289 6.8341 0.00000 290 6.9159 0.00000 291 6.9178 0.00000 292 7.0426 0.00000 293 7.0703 0.00000 294 7.1421 0.00000 295 7.1718 0.00000 296 7.2741 0.00000 297 7.3806 0.00000 298 7.3966 0.00000 299 7.4463 0.00000 300 7.6039 0.00000 301 7.6390 0.00000 302 7.6569 0.00000 303 7.6825 0.00000 304 7.7218 0.00000 305 7.7456 0.00000 306 7.7584 0.00000 307 7.8008 0.00000 308 7.8285 0.00000 309 7.9262 0.00000 310 7.9818 0.00000 311 7.9883 0.00000 312 8.0394 0.00000 313 8.0405 0.00000 314 8.0844 0.00000 315 8.0972 0.00000 316 8.1521 0.00000 317 8.1842 0.00000 318 8.2328 0.00000 319 8.2410 0.00000 320 8.2411 0.00000 321 8.3054 0.00000 322 8.3542 0.00000 323 8.4190 0.00000 324 8.4697 0.00000 325 8.4786 0.00000 326 8.5103 0.00000 327 8.5610 0.00000 328 8.6071 0.00000 329 8.6202 0.00000 330 8.6621 0.00000 331 8.6849 0.00000 332 8.7417 0.00000 333 8.7433 0.00000 334 8.8120 0.00000 335 8.8193 0.00000 336 8.8213 0.00000 337 8.8396 0.00000 338 8.8606 0.00000 339 8.8685 0.00000 340 8.9246 0.00000 341 8.9268 0.00000 342 8.9318 0.00000 343 8.9411 0.00000 344 8.9805 0.00000 345 8.9900 0.00000 346 9.0823 0.00000 347 9.1172 0.00000 348 9.1185 0.00000 349 9.1220 0.00000 350 9.1541 0.00000 351 9.1713 0.00000 352 9.2420 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0341 2.00000 2 -28.0341 2.00000 3 -27.7874 2.00000 4 -27.7874 2.00000 5 -27.5865 2.00000 6 -27.5865 2.00000 7 -27.5801 2.00000 8 -27.5801 2.00000 9 -23.4053 2.00000 10 -23.3977 2.00000 11 -23.3375 2.00000 12 -23.3330 2.00000 13 -23.1854 2.00000 14 -23.1761 2.00000 15 -23.1214 2.00000 16 -23.1159 2.00000 17 -20.2094 2.00000 18 -20.2073 2.00000 19 -19.8381 2.00000 20 -19.8279 2.00000 21 -19.8081 2.00000 22 -19.7980 2.00000 23 -19.7792 2.00000 24 -19.7365 2.00000 25 -19.7208 2.00000 26 -19.6996 2.00000 27 -19.6892 2.00000 28 -19.6665 2.00000 29 -19.6140 2.00000 30 -19.6123 2.00000 31 -19.5534 2.00000 32 -19.5529 2.00000 33 -19.5098 2.00000 34 -19.4874 2.00000 35 -19.4731 2.00000 36 -19.4039 2.00000 37 -19.2495 2.00000 38 -19.2210 2.00000 39 -19.2158 2.00000 40 -19.1818 2.00000 41 -19.1673 2.00000 42 -19.1565 2.00000 43 -19.1120 2.00000 44 -19.1110 2.00000 45 -19.1054 2.00000 46 -19.0966 2.00000 47 -19.0706 2.00000 48 -19.0624 2.00000 49 -19.0379 2.00000 50 -19.0258 2.00000 51 -18.9876 2.00000 52 -18.9816 2.00000 53 -18.9737 2.00000 54 -18.9497 2.00000 55 -18.9367 2.00000 56 -18.9230 2.00000 57 -18.9028 2.00000 58 -18.9007 2.00000 59 -18.8897 2.00000 60 -18.8595 2.00000 61 -18.8302 2.00000 62 -18.8012 2.00000 63 -13.5283 2.00000 64 -13.5282 2.00000 65 -13.0550 2.00000 66 -13.0545 2.00000 67 -12.9321 2.00000 68 -12.9316 2.00000 69 -12.7956 2.00000 70 -12.7955 2.00000 71 -11.5619 2.00000 72 -11.5613 2.00000 73 -11.5314 2.00000 74 -11.5305 2.00000 75 -11.5152 2.00000 76 -11.5149 2.00000 77 -11.3305 2.00000 78 -11.3304 2.00000 79 -11.2875 2.00000 80 -11.2864 2.00000 81 -11.2770 2.00000 82 -11.2762 2.00000 83 -11.1736 2.00000 84 -11.1733 2.00000 85 -11.1340 2.00000 86 -11.1340 2.00000 87 -11.1036 2.00000 88 -11.1035 2.00000 89 -11.0847 2.00000 90 -11.0842 2.00000 91 -11.0822 2.00000 92 -11.0820 2.00000 93 -11.0665 2.00000 94 -11.0663 2.00000 95 -9.3848 2.00000 96 -9.2494 2.00000 97 -9.1821 2.00000 98 -9.1602 2.00000 99 -8.9929 2.00000 100 -8.9817 2.00000 101 -8.9803 2.00000 102 -8.7860 2.00000 103 -8.0866 2.00000 104 -8.0647 2.00000 105 -7.7884 2.00000 106 -7.7333 2.00000 107 -7.7125 2.00000 108 -7.6955 2.00000 109 -7.6501 2.00000 110 -7.6306 2.00000 111 -7.5963 2.00000 112 -7.5561 2.00000 113 -7.5267 2.00000 114 -7.4735 2.00000 115 -7.4567 2.00000 116 -7.4514 2.00000 117 -7.4483 2.00000 118 -7.4124 2.00000 119 -7.3473 2.00000 120 -7.2853 2.00000 121 -7.2078 2.00000 122 -7.2017 2.00000 123 -7.1509 2.00000 124 -7.0658 2.00000 125 -6.9790 2.00000 126 -6.9048 2.00000 127 -6.8786 2.00000 128 -6.8451 2.00000 129 -6.7259 2.00000 130 -6.7211 2.00000 131 -6.6598 2.00000 132 -6.6224 2.00000 133 -6.5394 2.00000 134 -6.5304 2.00000 135 -6.5186 2.00000 136 -6.5174 2.00000 137 -6.3699 2.00000 138 -6.3412 2.00000 139 -6.3217 2.00000 140 -6.3004 2.00000 141 -6.2786 2.00000 142 -6.1744 2.00000 143 -6.1744 2.00000 144 -6.1601 2.00000 145 -5.9972 2.00000 146 -5.9760 2.00000 147 -5.7904 2.00000 148 -5.7692 2.00000 149 -5.3715 2.00000 150 -5.3086 2.00000 151 -5.2987 2.00000 152 -5.2457 2.00000 153 -5.2314 2.00000 154 -5.1801 2.00000 155 -4.9509 2.00000 156 -4.9509 2.00000 157 -4.7786 2.00000 158 -4.7351 2.00000 159 -4.6421 2.00000 160 -4.5922 2.00000 161 -4.5154 2.00000 162 -4.4571 2.00000 163 -4.4306 2.00000 164 -4.4232 2.00000 165 -4.2337 2.00000 166 -4.2219 2.00000 167 -4.1966 2.00000 168 -4.1696 2.00000 169 -3.7670 2.00000 170 -3.7462 2.00000 171 -3.6902 2.00000 172 -3.5955 2.00000 173 -3.5577 2.00000 174 -3.5145 2.00000 175 -3.4821 2.00000 176 -3.4388 2.00000 177 -3.4357 2.00000 178 -3.4150 2.00000 179 -3.3855 2.00000 180 -3.3767 2.00000 181 -3.3149 2.00000 182 -3.2276 2.00000 183 -3.2185 2.00000 184 -3.1918 2.00000 185 -3.1862 2.00000 186 -3.1840 2.00000 187 -3.1417 2.00000 188 -3.1405 2.00000 189 -3.1149 2.00000 190 -3.0693 2.00000 191 -3.0580 2.00000 192 -3.0517 2.00000 193 -3.0024 2.00000 194 -2.9258 2.00000 195 -2.9164 2.00000 196 -2.9156 2.00000 197 -2.8764 2.00000 198 -2.8354 2.00000 199 -2.8179 2.00000 200 -2.8145 2.00000 201 -2.7361 2.00000 202 -2.7310 2.00000 203 -2.6660 2.00000 204 -2.6607 2.00000 205 -2.6258 2.00000 206 -2.6140 2.00000 207 -2.5829 2.00000 208 -2.5636 2.00000 209 -2.4297 2.00000 210 -2.4008 2.00000 211 -2.3291 2.00000 212 -2.3270 2.00000 213 -2.2419 2.00000 214 -2.2371 2.00000 215 -2.2361 2.00000 216 -2.1591 2.00000 217 -2.0855 2.00000 218 -2.0527 2.00000 219 -1.9951 2.00000 220 -1.9438 2.00000 221 -1.8740 2.00000 222 -1.8229 2.00000 223 -1.8057 2.00000 224 -1.8009 2.00000 225 -1.7817 2.00000 226 -1.7769 2.00000 227 -1.7044 2.00000 228 -1.6593 2.00000 229 -1.6509 2.00000 230 -1.6391 2.00000 231 -1.6284 2.00000 232 -1.6038 2.00000 233 -1.5980 2.00000 234 -1.5729 2.00000 235 -1.5195 2.00000 236 -1.5128 2.00000 237 -1.3726 2.00000 238 -1.3263 2.00000 239 -1.3223 2.00000 240 -1.3185 2.00000 241 -1.3091 2.00000 242 -1.2722 2.00000 243 -1.2414 2.00000 244 -1.2341 2.00000 245 -1.2102 2.00000 246 -1.1475 2.00000 247 -1.1216 2.00000 248 -1.1042 2.00000 249 -1.0827 2.00000 250 -1.0692 2.00000 251 -1.0666 2.00000 252 -1.0515 2.00000 253 -1.0029 2.00000 254 -0.9927 2.00000 255 -0.9807 2.00000 256 -0.9617 2.00000 257 -0.9379 2.00000 258 -0.9374 2.00000 259 -0.9166 2.00000 260 -0.9052 2.00000 261 -0.8851 2.00000 262 -0.8788 2.00000 263 -0.8673 2.00000 264 -0.8523 2.00000 265 -0.8487 2.00000 266 -0.8211 2.00000 267 -0.8052 2.00000 268 -0.8029 2.00000 269 -0.7829 2.00000 270 -0.7762 2.00000 271 -0.7682 2.00000 272 -0.7655 2.00000 273 -0.7117 2.00000 274 -0.6929 2.00000 275 -0.6411 2.00000 276 -0.6187 2.00000 277 -0.6088 2.00000 278 -0.5350 2.00000 279 -0.4287 2.00000 280 -0.4206 2.00000 281 5.3110 0.00000 282 5.6667 0.00000 283 5.7219 0.00000 284 5.7925 0.00000 285 6.3238 0.00000 286 6.4768 0.00000 287 6.6245 0.00000 288 6.6629 0.00000 289 6.8621 0.00000 290 6.8806 0.00000 291 7.0662 0.00000 292 7.1484 0.00000 293 7.1540 0.00000 294 7.1897 0.00000 295 7.2356 0.00000 296 7.3540 0.00000 297 7.3544 0.00000 298 7.4390 0.00000 299 7.5113 0.00000 300 7.5404 0.00000 301 7.5572 0.00000 302 7.6303 0.00000 303 7.6372 0.00000 304 7.7585 0.00000 305 7.7743 0.00000 306 7.8261 0.00000 307 7.8877 0.00000 308 7.9145 0.00000 309 7.9290 0.00000 310 7.9434 0.00000 311 7.9799 0.00000 312 8.0066 0.00000 313 8.0265 0.00000 314 8.0827 0.00000 315 8.0949 0.00000 316 8.1455 0.00000 317 8.1457 0.00000 318 8.1898 0.00000 319 8.2133 0.00000 320 8.2649 0.00000 321 8.3377 0.00000 322 8.3827 0.00000 323 8.4363 0.00000 324 8.4593 0.00000 325 8.4616 0.00000 326 8.4707 0.00000 327 8.5273 0.00000 328 8.5455 0.00000 329 8.5954 0.00000 330 8.5980 0.00000 331 8.6291 0.00000 332 8.6701 0.00000 333 8.6893 0.00000 334 8.7563 0.00000 335 8.7778 0.00000 336 8.7978 0.00000 337 8.8225 0.00000 338 8.8418 0.00000 339 8.8873 0.00000 340 8.8893 0.00000 341 8.9084 0.00000 342 8.9689 0.00000 343 9.0416 0.00000 344 9.0510 0.00000 345 9.0642 0.00000 346 9.0888 0.00000 347 9.0921 0.00000 348 9.1318 0.00000 349 9.1663 0.00000 350 9.2295 0.00000 351 9.2477 0.00000 352 9.2599 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0341 2.00000 2 -28.0341 2.00000 3 -27.7874 2.00000 4 -27.7874 2.00000 5 -27.5866 2.00000 6 -27.5865 2.00000 7 -27.5801 2.00000 8 -27.5800 2.00000 9 -23.4045 2.00000 10 -23.3985 2.00000 11 -23.3384 2.00000 12 -23.3321 2.00000 13 -23.1859 2.00000 14 -23.1755 2.00000 15 -23.1209 2.00000 16 -23.1164 2.00000 17 -20.2095 2.00000 18 -20.2073 2.00000 19 -19.8360 2.00000 20 -19.8276 2.00000 21 -19.8139 2.00000 22 -19.7977 2.00000 23 -19.7698 2.00000 24 -19.7389 2.00000 25 -19.7308 2.00000 26 -19.6911 2.00000 27 -19.6887 2.00000 28 -19.6698 2.00000 29 -19.6133 2.00000 30 -19.6129 2.00000 31 -19.5565 2.00000 32 -19.5506 2.00000 33 -19.5086 2.00000 34 -19.4869 2.00000 35 -19.4731 2.00000 36 -19.4051 2.00000 37 -19.2429 2.00000 38 -19.2215 2.00000 39 -19.2210 2.00000 40 -19.1827 2.00000 41 -19.1762 2.00000 42 -19.1490 2.00000 43 -19.1142 2.00000 44 -19.1098 2.00000 45 -19.1033 2.00000 46 -19.0961 2.00000 47 -19.0728 2.00000 48 -19.0669 2.00000 49 -19.0275 2.00000 50 -19.0151 2.00000 51 -19.0058 2.00000 52 -18.9771 2.00000 53 -18.9740 2.00000 54 -18.9505 2.00000 55 -18.9375 2.00000 56 -18.9240 2.00000 57 -18.9020 2.00000 58 -18.9009 2.00000 59 -18.8870 2.00000 60 -18.8608 2.00000 61 -18.8307 2.00000 62 -18.8009 2.00000 63 -13.5286 2.00000 64 -13.5279 2.00000 65 -13.0548 2.00000 66 -13.0548 2.00000 67 -12.9325 2.00000 68 -12.9310 2.00000 69 -12.7975 2.00000 70 -12.7935 2.00000 71 -11.5618 2.00000 72 -11.5615 2.00000 73 -11.5325 2.00000 74 -11.5294 2.00000 75 -11.5152 2.00000 76 -11.5150 2.00000 77 -11.3308 2.00000 78 -11.3302 2.00000 79 -11.2877 2.00000 80 -11.2859 2.00000 81 -11.2770 2.00000 82 -11.2769 2.00000 83 -11.1781 2.00000 84 -11.1680 2.00000 85 -11.1373 2.00000 86 -11.1321 2.00000 87 -11.1055 2.00000 88 -11.1016 2.00000 89 -11.0847 2.00000 90 -11.0841 2.00000 91 -11.0836 2.00000 92 -11.0807 2.00000 93 -11.0671 2.00000 94 -11.0656 2.00000 95 -9.3863 2.00000 96 -9.2413 2.00000 97 -9.1767 2.00000 98 -9.1549 2.00000 99 -9.0286 2.00000 100 -8.9889 2.00000 101 -8.9582 2.00000 102 -8.7817 2.00000 103 -8.0876 2.00000 104 -8.0657 2.00000 105 -7.7941 2.00000 106 -7.7182 2.00000 107 -7.7103 2.00000 108 -7.6929 2.00000 109 -7.6516 2.00000 110 -7.6188 2.00000 111 -7.5997 2.00000 112 -7.5988 2.00000 113 -7.4895 2.00000 114 -7.4798 2.00000 115 -7.4726 2.00000 116 -7.4561 2.00000 117 -7.4443 2.00000 118 -7.4128 2.00000 119 -7.3281 2.00000 120 -7.2881 2.00000 121 -7.1922 2.00000 122 -7.1894 2.00000 123 -7.1841 2.00000 124 -7.0807 2.00000 125 -6.9793 2.00000 126 -6.8774 2.00000 127 -6.8638 2.00000 128 -6.8507 2.00000 129 -6.7442 2.00000 130 -6.7247 2.00000 131 -6.6810 2.00000 132 -6.5799 2.00000 133 -6.5791 2.00000 134 -6.5658 2.00000 135 -6.5110 2.00000 136 -6.4863 2.00000 137 -6.3696 2.00000 138 -6.3284 2.00000 139 -6.3090 2.00000 140 -6.3073 2.00000 141 -6.2663 2.00000 142 -6.2117 2.00000 143 -6.1682 2.00000 144 -6.1448 2.00000 145 -6.0126 2.00000 146 -5.9581 2.00000 147 -5.7829 2.00000 148 -5.7821 2.00000 149 -5.3435 2.00000 150 -5.3049 2.00000 151 -5.3022 2.00000 152 -5.2515 2.00000 153 -5.2514 2.00000 154 -5.1718 2.00000 155 -4.9813 2.00000 156 -4.9346 2.00000 157 -4.7967 2.00000 158 -4.6978 2.00000 159 -4.6758 2.00000 160 -4.5657 2.00000 161 -4.4877 2.00000 162 -4.4812 2.00000 163 -4.4474 2.00000 164 -4.4279 2.00000 165 -4.2280 2.00000 166 -4.2107 2.00000 167 -4.2060 2.00000 168 -4.1830 2.00000 169 -3.7627 2.00000 170 -3.7450 2.00000 171 -3.6993 2.00000 172 -3.6117 2.00000 173 -3.5425 2.00000 174 -3.5018 2.00000 175 -3.4710 2.00000 176 -3.4455 2.00000 177 -3.4353 2.00000 178 -3.3917 2.00000 179 -3.3910 2.00000 180 -3.3832 2.00000 181 -3.2686 2.00000 182 -3.2670 2.00000 183 -3.2530 2.00000 184 -3.2027 2.00000 185 -3.1965 2.00000 186 -3.1375 2.00000 187 -3.1243 2.00000 188 -3.1164 2.00000 189 -3.0856 2.00000 190 -3.0844 2.00000 191 -3.0716 2.00000 192 -3.0567 2.00000 193 -3.0298 2.00000 194 -2.9546 2.00000 195 -2.9519 2.00000 196 -2.8982 2.00000 197 -2.8578 2.00000 198 -2.8383 2.00000 199 -2.8088 2.00000 200 -2.8088 2.00000 201 -2.7257 2.00000 202 -2.6932 2.00000 203 -2.6845 2.00000 204 -2.6696 2.00000 205 -2.6370 2.00000 206 -2.5925 2.00000 207 -2.5606 2.00000 208 -2.5601 2.00000 209 -2.4808 2.00000 210 -2.4038 2.00000 211 -2.3507 2.00000 212 -2.2984 2.00000 213 -2.2423 2.00000 214 -2.2421 2.00000 215 -2.2188 2.00000 216 -2.1543 2.00000 217 -2.0900 2.00000 218 -2.0618 2.00000 219 -1.9932 2.00000 220 -1.9465 2.00000 221 -1.8847 2.00000 222 -1.8266 2.00000 223 -1.8248 2.00000 224 -1.8022 2.00000 225 -1.7900 2.00000 226 -1.7717 2.00000 227 -1.6863 2.00000 228 -1.6675 2.00000 229 -1.6531 2.00000 230 -1.6385 2.00000 231 -1.6349 2.00000 232 -1.6020 2.00000 233 -1.5769 2.00000 234 -1.5746 2.00000 235 -1.5248 2.00000 236 -1.4903 2.00000 237 -1.3885 2.00000 238 -1.3359 2.00000 239 -1.3228 2.00000 240 -1.3090 2.00000 241 -1.2930 2.00000 242 -1.2880 2.00000 243 -1.2714 2.00000 244 -1.2571 2.00000 245 -1.1882 2.00000 246 -1.1508 2.00000 247 -1.1194 2.00000 248 -1.1157 2.00000 249 -1.0881 2.00000 250 -1.0546 2.00000 251 -1.0515 2.00000 252 -1.0309 2.00000 253 -0.9912 2.00000 254 -0.9710 2.00000 255 -0.9568 2.00000 256 -0.9551 2.00000 257 -0.9487 2.00000 258 -0.9346 2.00000 259 -0.9243 2.00000 260 -0.9005 2.00000 261 -0.8996 2.00000 262 -0.8952 2.00000 263 -0.8886 2.00000 264 -0.8511 2.00000 265 -0.8509 2.00000 266 -0.8275 2.00000 267 -0.8108 2.00000 268 -0.7947 2.00000 269 -0.7805 2.00000 270 -0.7739 2.00000 271 -0.7690 2.00000 272 -0.7491 2.00000 273 -0.7220 2.00000 274 -0.6943 2.00000 275 -0.6498 2.00000 276 -0.6321 2.00000 277 -0.6047 2.00000 278 -0.5308 2.00000 279 -0.4245 2.00000 280 -0.4166 2.00000 281 5.3996 0.00000 282 5.6559 0.00000 283 5.8356 0.00000 284 5.9225 0.00000 285 5.9809 0.00000 286 6.2470 0.00000 287 6.5389 0.00000 288 6.7007 0.00000 289 6.8366 0.00000 290 6.8984 0.00000 291 7.1406 0.00000 292 7.1464 0.00000 293 7.2470 0.00000 294 7.2942 0.00000 295 7.3166 0.00000 296 7.3339 0.00000 297 7.3925 0.00000 298 7.4449 0.00000 299 7.4667 0.00000 300 7.5320 0.00000 301 7.5847 0.00000 302 7.7244 0.00000 303 7.7570 0.00000 304 7.7671 0.00000 305 7.8042 0.00000 306 7.8206 0.00000 307 7.8260 0.00000 308 7.8638 0.00000 309 7.8951 0.00000 310 7.9721 0.00000 311 8.0348 0.00000 312 8.0455 0.00000 313 8.0653 0.00000 314 8.1132 0.00000 315 8.1244 0.00000 316 8.1308 0.00000 317 8.1395 0.00000 318 8.2165 0.00000 319 8.2558 0.00000 320 8.2574 0.00000 321 8.2607 0.00000 322 8.2833 0.00000 323 8.3168 0.00000 324 8.3586 0.00000 325 8.4363 0.00000 326 8.4641 0.00000 327 8.4953 0.00000 328 8.5925 0.00000 329 8.6056 0.00000 330 8.6111 0.00000 331 8.6448 0.00000 332 8.6609 0.00000 333 8.6649 0.00000 334 8.7156 0.00000 335 8.7201 0.00000 336 8.7831 0.00000 337 8.7944 0.00000 338 8.8364 0.00000 339 8.8597 0.00000 340 8.8621 0.00000 341 8.9158 0.00000 342 8.9271 0.00000 343 9.0084 0.00000 344 9.0546 0.00000 345 9.0665 0.00000 346 9.1044 0.00000 347 9.1706 0.00000 348 9.1810 0.00000 349 9.2225 0.00000 350 9.2537 0.00000 351 9.3064 0.00000 352 9.3594 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.141 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.141 -2.154 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.737 0.000 -0.000 -16.491 0.000 -0.000 -0.001 -0.001 0.000 -16.741 0.001 0.000 -16.495 0.001 -0.002 -0.003 -0.000 0.001 -16.741 -0.000 0.001 -16.495 0.000 0.000 -16.491 0.000 -0.000 -16.241 0.000 -0.000 -0.001 -0.001 0.000 -16.495 0.001 0.000 -16.245 0.001 -0.002 -0.003 -0.000 0.001 -16.495 -0.000 0.001 -16.245 -0.000 -0.000 -0.003 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.002 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.013 -0.042 0.000 0.013 0.043 0.000 0.000 0.001 -0.001 0.001 -0.006 0.220 0.000 0.070 0.085 0.000 -0.061 -0.060 0.000 0.000 0.000 -0.001 -0.003 0.000 0.000 3.484 0.000 0.000 -1.441 0.000 0.000 0.043 0.003 0.000 0.000 0.000 -0.013 0.070 0.000 3.213 -0.020 0.000 -1.221 0.027 0.000 0.000 0.036 -0.010 -0.005 -0.042 0.085 0.000 -0.020 3.218 0.000 0.027 -1.221 0.000 0.000 -0.030 -0.015 0.007 0.000 0.000 -1.441 0.000 0.000 1.410 0.000 0.000 -0.033 -0.003 0.000 0.000 0.000 0.013 -0.061 0.000 -1.221 0.027 0.000 1.238 -0.035 0.000 0.000 -0.029 0.012 0.005 0.043 -0.060 0.000 0.027 -1.221 0.000 -0.035 1.234 0.000 0.000 0.024 0.014 -0.003 0.000 0.000 0.043 0.000 0.000 -0.033 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000 -0.003 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.036 -0.030 0.000 -0.029 0.024 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.010 -0.015 0.000 0.012 0.014 0.000 0.000 0.001 0.003 -0.000 0.001 -0.003 0.000 -0.005 0.007 0.000 0.005 -0.003 0.000 0.000 -0.001 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985997 Edisp (eV): -12.54131 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.19000 1156.19000 1156.19000 Ewald -5301.32824 -8091.33274 -7591.19224 -0.00000 0.00000 392.10916 Hartree 5857.27600 3986.95733 4236.91278 0.00001 -0.00001 342.26886 E(xc) -2509.56558 -2514.58188 -2512.33107 0.00016 0.00002 0.83358 Local -8824.39428 -4356.18835 -4986.69550 0.00168 0.00002 -747.29584 n-local -687.30973 -696.54235 -692.92827 -0.01326 -0.00010 -2.59736 augment 156.74734 168.48356 159.84877 -0.00043 0.00008 1.93623 Kinetic 10167.40746 10362.53508 10245.17089 0.06425 0.00352 12.14425 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.43701 -14.27455 -13.85002 -0.00000 0.00000 0.46005 ------------------------------------------------------------------------------------- Total 1.58596 1.24610 1.12534 0.00000 0.00000 -0.14107 in kB 1.70140 1.33680 1.20725 0.00000 0.00000 -0.15134 external pressure = 1.42 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.47 direct lattice vectors reciprocal lattice vectors 19.640809069 0.000000000 -0.164301677 0.050954261 -0.062225227 0.004765071 9.820404534 8.035326263 -0.082150839 0.000000000 0.124450454 0.000000000 -0.885649328 0.000000000 9.470500498 0.000883995 0.000000000 0.105673709 length of vectors 19.641496275 12.689111952 9.511821824 0.080566876 0.124450454 0.105677406 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.139E+03 0.399E-06 0.627E+02 0.138E+03 0.317E-11 -.631E+02 0.105E+01 0.000E+00 0.368E+00 -.199E-02 -.124E-06 -.310E-02 0.139E+03 -.399E-06 -.627E+02 -.138E+03 -.280E-11 0.631E+02 -.105E+01 0.000E+00 -.368E+00 0.199E-02 0.124E-06 0.310E-02 -.143E+03 -.654E-06 0.829E+02 0.142E+03 0.575E-11 -.827E+02 0.680E+00 0.000E+00 -.273E+00 0.100E-01 0.219E-06 -.462E-02 0.143E+03 0.654E-06 -.829E+02 -.142E+03 -.399E-11 0.827E+02 -.680E+00 0.000E+00 0.273E+00 -.100E-01 -.219E-06 0.462E-02 -.256E+02 -.735E+02 -.719E+02 0.251E+02 0.729E+02 0.722E+02 0.459E+00 0.575E+00 -.266E+00 0.165E-02 -.391E-02 -.198E-02 0.256E+02 -.735E+02 0.719E+02 -.251E+02 0.729E+02 -.722E+02 -.459E+00 0.575E+00 0.266E+00 -.165E-02 -.391E-02 0.198E-02 0.256E+02 0.735E+02 0.719E+02 -.251E+02 -.729E+02 -.722E+02 -.459E+00 -.575E+00 0.266E+00 -.165E-02 0.391E-02 0.198E-02 -.256E+02 0.735E+02 -.719E+02 0.251E+02 -.729E+02 0.722E+02 0.459E+00 -.575E+00 -.266E+00 0.165E-02 0.391E-02 -.198E-02 -.606E-12 0.342E-13 -.223E-11 0.278E-12 -.109E-12 -.246E-12 0.129E-24 0.000E+00 0.103E-24 0.794E-13 0.152E-12 0.328E-12 0.365E-13 0.118E-14 -.454E-14 0.367E-12 0.137E-12 -.376E-13 -.646E-26 0.000E+00 -.517E-25 -.127E-12 -.247E-12 -.310E-12 -.742E-14 -.456E-13 0.366E-14 -.466E-12 -.127E-12 -.234E-12 0.000E+00 0.000E+00 0.000E+00 0.269E-13 0.119E-12 -.478E-14 -.521E-12 -.512E-12 0.196E-11 -.997E-13 0.359E-12 0.552E-12 -.672E-24 0.000E+00 0.000E+00 -.343E-13 -.251E-12 0.913E-12 0.351E+01 0.110E+01 0.250E+01 -.346E+01 -.773E+00 -.277E+01 -.417E-01 -.317E+00 0.361E+00 -.226E-03 0.153E-02 0.127E-02 -.351E+01 0.110E+01 -.250E+01 0.346E+01 -.773E+00 0.277E+01 0.417E-01 -.317E+00 -.361E+00 0.227E-03 0.153E-02 -.127E-02 -.351E+01 -.110E+01 -.250E+01 0.346E+01 0.773E+00 0.277E+01 0.417E-01 0.317E+00 -.361E+00 0.226E-03 -.153E-02 -.127E-02 0.351E+01 -.110E+01 0.250E+01 -.346E+01 0.773E+00 -.277E+01 -.417E-01 0.317E+00 0.361E+00 -.227E-03 -.153E-02 0.127E-02 -.524E+02 0.125E+01 -.788E+01 0.513E+02 -.359E+01 0.777E+01 0.112E+01 0.236E+01 0.917E-01 0.103E-02 -.128E-02 0.966E-03 0.524E+02 0.125E+01 0.788E+01 -.513E+02 -.359E+01 -.777E+01 -.112E+01 0.236E+01 -.917E-01 -.103E-02 -.128E-02 -.966E-03 0.524E+02 -.125E+01 0.788E+01 -.513E+02 0.359E+01 -.777E+01 -.112E+01 -.236E+01 -.917E-01 -.103E-02 0.128E-02 -.966E-03 -.524E+02 -.125E+01 -.788E+01 0.513E+02 0.359E+01 0.777E+01 0.112E+01 -.236E+01 0.917E-01 0.103E-02 0.128E-02 0.966E-03 0.526E+02 -.830E+01 0.697E+00 -.550E+02 0.973E+01 -.203E+00 0.243E+01 -.148E+01 -.469E+00 -.894E-02 0.579E-02 -.681E-03 -.526E+02 -.830E+01 -.697E+00 0.550E+02 0.973E+01 0.203E+00 -.243E+01 -.148E+01 0.469E+00 0.894E-02 0.579E-02 0.681E-03 -.526E+02 0.830E+01 -.697E+00 0.550E+02 -.973E+01 0.203E+00 -.243E+01 0.148E+01 0.469E+00 0.894E-02 -.579E-02 0.681E-03 0.526E+02 0.830E+01 0.697E+00 -.550E+02 -.973E+01 -.203E+00 0.243E+01 0.148E+01 -.469E+00 -.894E-02 -.579E-02 -.681E-03 -.664E+01 -.290E-05 -.512E+02 0.631E+01 -.421E-11 0.515E+02 0.312E+00 0.000E+00 -.328E+00 0.541E-02 0.269E-06 0.465E-03 0.664E+01 0.290E-05 0.512E+02 -.631E+01 0.491E-11 -.515E+02 -.312E+00 0.000E+00 0.328E+00 -.541E-02 -.269E-06 -.465E-03 0.102E+02 0.515E-06 0.457E+02 -.103E+02 -.615E-11 -.462E+02 0.246E-01 0.542E-19 0.487E+00 0.733E-02 0.376E-07 -.121E-02 -.102E+02 -.515E-06 -.457E+02 0.103E+02 0.632E-11 0.462E+02 -.246E-01 -.542E-19 -.487E+00 -.733E-02 -.376E-07 0.121E-02 0.206E+02 -.803E+02 0.332E+02 -.209E+02 0.805E+02 -.337E+02 0.248E+00 -.158E+00 0.415E+00 0.241E-02 -.304E-02 0.213E-02 -.206E+02 -.803E+02 -.332E+02 0.209E+02 0.805E+02 0.337E+02 -.248E+00 -.158E+00 -.415E+00 -.241E-02 -.304E-02 -.213E-02 -.206E+02 0.803E+02 -.332E+02 0.209E+02 -.805E+02 0.337E+02 -.248E+00 0.158E+00 -.415E+00 -.241E-02 0.304E-02 -.213E-02 0.206E+02 0.803E+02 0.332E+02 -.209E+02 -.805E+02 -.337E+02 0.248E+00 0.158E+00 0.415E+00 0.241E-02 0.304E-02 0.213E-02 0.235E+02 -.215E+03 0.109E+03 -.348E+02 0.250E+03 -.130E+03 0.114E+02 -.347E+02 0.210E+02 0.308E-02 0.449E-02 0.183E-03 -.235E+02 -.215E+03 -.109E+03 0.348E+02 0.250E+03 0.130E+03 -.114E+02 -.347E+02 -.210E+02 -.307E-02 0.449E-02 -.182E-03 -.235E+02 0.215E+03 -.109E+03 0.348E+02 -.250E+03 0.130E+03 -.114E+02 0.347E+02 -.210E+02 -.308E-02 -.449E-02 -.183E-03 0.235E+02 0.215E+03 0.109E+03 -.348E+02 -.250E+03 -.130E+03 0.114E+02 0.347E+02 0.210E+02 0.307E-02 -.449E-02 0.182E-03 0.127E+02 0.223E+03 0.109E+03 -.215E+02 -.259E+03 -.132E+03 0.884E+01 0.370E+02 0.229E+02 0.173E-02 0.121E-02 0.485E-02 -.127E+02 0.223E+03 -.109E+03 0.215E+02 -.259E+03 0.132E+03 -.884E+01 0.370E+02 -.229E+02 -.173E-02 0.121E-02 -.485E-02 -.127E+02 -.223E+03 -.109E+03 0.215E+02 0.259E+03 0.132E+03 -.884E+01 -.370E+02 -.229E+02 -.173E-02 -.121E-02 -.485E-02 0.127E+02 -.223E+03 0.109E+03 -.215E+02 0.259E+03 -.132E+03 0.884E+01 -.370E+02 0.229E+02 0.173E-02 -.121E-02 0.485E-02 0.334E+02 0.207E+02 -.234E+03 -.468E+02 -.231E+02 0.275E+03 0.134E+02 0.250E+01 -.408E+02 0.195E-02 0.107E-02 -.372E-02 -.334E+02 0.207E+02 0.234E+03 0.468E+02 -.231E+02 -.275E+03 -.134E+02 0.250E+01 0.408E+02 -.195E-02 0.107E-02 0.372E-02 -.334E+02 -.207E+02 0.234E+03 0.468E+02 0.231E+02 -.275E+03 -.134E+02 -.250E+01 0.408E+02 -.195E-02 -.107E-02 0.372E-02 0.334E+02 -.207E+02 -.234E+03 -.468E+02 0.231E+02 0.275E+03 0.134E+02 -.250E+01 -.408E+02 0.195E-02 -.107E-02 -.372E-02 -.964E+01 -.201E+03 0.981E+02 0.112E+01 0.235E+03 -.115E+03 0.860E+01 -.340E+02 0.166E+02 0.156E-02 -.321E-02 -.228E-02 0.964E+01 -.201E+03 -.981E+02 -.112E+01 0.235E+03 0.115E+03 -.860E+01 -.340E+02 -.166E+02 -.156E-02 -.321E-02 0.228E-02 0.964E+01 0.201E+03 -.981E+02 -.112E+01 -.235E+03 0.115E+03 -.860E+01 0.340E+02 -.166E+02 -.156E-02 0.321E-02 0.228E-02 -.964E+01 0.201E+03 0.981E+02 0.112E+01 -.235E+03 -.115E+03 0.860E+01 0.340E+02 0.166E+02 0.156E-02 0.321E-02 -.228E-02 0.104E+02 0.190E+03 0.102E+03 -.194E+02 -.222E+03 -.117E+03 0.903E+01 0.328E+02 0.155E+02 0.376E-02 0.589E-02 -.331E-02 -.104E+02 0.190E+03 -.102E+03 0.194E+02 -.222E+03 0.117E+03 -.903E+01 0.328E+02 -.155E+02 -.376E-02 0.590E-02 0.331E-02 -.104E+02 -.190E+03 -.102E+03 0.194E+02 0.222E+03 0.117E+03 -.903E+01 -.328E+02 -.155E+02 -.376E-02 -.589E-02 0.331E-02 0.104E+02 -.190E+03 0.102E+03 -.194E+02 0.222E+03 -.117E+03 0.903E+01 -.328E+02 0.155E+02 0.376E-02 -.590E-02 -.331E-02 0.243E+02 -.264E+02 -.206E+03 -.361E+02 0.300E+02 0.244E+03 0.118E+02 -.358E+01 -.382E+02 0.369E-02 0.222E-02 0.670E-05 -.243E+02 -.264E+02 0.206E+03 0.361E+02 0.300E+02 -.244E+03 -.118E+02 -.358E+01 0.382E+02 -.368E-02 0.222E-02 -.667E-05 -.243E+02 0.264E+02 0.206E+03 0.361E+02 -.300E+02 -.244E+03 -.118E+02 0.358E+01 0.382E+02 -.369E-02 -.222E-02 -.670E-05 0.243E+02 0.264E+02 -.206E+03 -.361E+02 -.300E+02 0.244E+03 0.118E+02 0.358E+01 -.382E+02 0.368E-02 -.222E-02 0.667E-05 -.245E+03 -.512E+02 -.846E+01 0.285E+03 0.583E+02 0.122E+02 -.402E+02 -.705E+01 -.370E+01 0.383E-02 -.274E-02 -.181E-02 0.245E+03 -.512E+02 0.846E+01 -.285E+03 0.583E+02 -.122E+02 0.402E+02 -.705E+01 0.370E+01 -.383E-02 -.274E-02 0.181E-02 0.245E+03 0.512E+02 0.846E+01 -.285E+03 -.583E+02 -.122E+02 0.402E+02 0.705E+01 0.370E+01 -.383E-02 0.274E-02 0.181E-02 -.245E+03 0.512E+02 -.846E+01 0.285E+03 -.583E+02 0.122E+02 -.402E+02 0.705E+01 -.370E+01 0.383E-02 0.274E-02 -.181E-02 -.276E+03 0.122E+02 0.119E+02 0.323E+03 -.136E+02 -.121E+02 -.472E+02 0.136E+01 0.249E+00 0.222E-02 0.578E-02 0.184E-03 0.276E+03 0.122E+02 -.119E+02 -.323E+03 -.136E+02 0.121E+02 0.472E+02 0.136E+01 -.249E+00 -.222E-02 0.578E-02 -.184E-03 0.276E+03 -.122E+02 -.119E+02 -.323E+03 0.136E+02 0.121E+02 0.472E+02 -.136E+01 -.249E+00 -.222E-02 -.578E-02 -.184E-03 -.276E+03 -.122E+02 0.119E+02 0.323E+03 0.136E+02 -.121E+02 -.472E+02 -.136E+01 0.249E+00 0.222E-02 -.578E-02 0.184E-03 0.135E+02 -.190E-05 -.108E+03 -.400E+02 0.312E-11 0.820E+02 0.265E+02 0.000E+00 0.257E+02 0.121E-01 -.742E-07 -.807E-02 -.135E+02 0.190E-05 0.108E+03 0.400E+02 -.231E-11 -.820E+02 -.265E+02 0.000E+00 -.257E+02 -.121E-01 0.742E-07 0.807E-02 0.661E+01 -.130E-04 -.110E+03 -.131E+02 -.374E-11 0.769E+02 0.644E+01 0.000E+00 0.328E+02 0.940E-02 0.758E-07 -.774E-02 -.661E+01 0.130E-04 0.110E+03 0.131E+02 0.306E-11 -.769E+02 -.644E+01 0.000E+00 -.328E+02 -.940E-02 -.758E-07 0.774E-02 0.215E+02 0.577E+02 -.798E+01 -.252E+02 -.236E+02 0.466E+00 0.369E+01 -.341E+02 0.751E+01 0.288E-02 -.826E-04 -.217E-02 -.215E+02 0.577E+02 0.798E+01 0.252E+02 -.236E+02 -.466E+00 -.369E+01 -.341E+02 -.751E+01 -.288E-02 -.826E-04 0.217E-02 -.215E+02 -.577E+02 0.798E+01 0.252E+02 0.236E+02 -.466E+00 -.369E+01 0.341E+02 -.751E+01 -.288E-02 0.826E-04 0.217E-02 0.215E+02 -.577E+02 -.798E+01 -.252E+02 0.236E+02 0.466E+00 0.369E+01 0.341E+02 0.751E+01 0.288E-02 0.826E-04 -.217E-02 0.154E+02 -.104E+03 0.162E+03 -.477E+02 0.942E+02 -.185E+03 0.324E+02 0.949E+01 0.229E+02 0.531E-02 0.650E-03 0.677E-02 -.154E+02 -.104E+03 -.162E+03 0.477E+02 0.942E+02 0.185E+03 -.324E+02 0.949E+01 -.229E+02 -.531E-02 0.650E-03 -.677E-02 -.154E+02 0.104E+03 -.162E+03 0.477E+02 -.942E+02 0.185E+03 -.324E+02 -.949E+01 -.229E+02 -.531E-02 -.650E-03 -.677E-02 0.154E+02 0.104E+03 0.162E+03 -.477E+02 -.942E+02 -.185E+03 0.324E+02 -.949E+01 0.229E+02 0.531E-02 -.650E-03 0.677E-02 -.130E+02 0.661E+02 0.111E+03 -.737E+01 -.360E+02 -.124E+03 0.203E+02 -.300E+02 0.132E+02 0.447E-02 0.556E-02 -.421E-02 0.130E+02 0.661E+02 -.111E+03 0.737E+01 -.360E+02 0.124E+03 -.203E+02 -.300E+02 -.132E+02 -.447E-02 0.556E-02 0.421E-02 0.130E+02 -.661E+02 -.111E+03 0.737E+01 0.360E+02 0.124E+03 -.203E+02 0.300E+02 -.132E+02 -.447E-02 -.556E-02 0.421E-02 -.130E+02 -.661E+02 0.111E+03 -.737E+01 0.360E+02 -.124E+03 0.203E+02 0.300E+02 0.132E+02 0.447E-02 -.556E-02 -.421E-02 -.220E+02 0.289E+02 -.325E+02 0.414E+02 -.601E+01 0.460E+02 -.195E+02 -.230E+02 -.135E+02 0.471E-02 0.528E-02 0.804E-03 0.220E+02 0.289E+02 0.325E+02 -.414E+02 -.601E+01 -.460E+02 0.195E+02 -.230E+02 0.135E+02 -.471E-02 0.528E-02 -.804E-03 0.220E+02 -.289E+02 0.325E+02 -.414E+02 0.601E+01 -.460E+02 0.195E+02 0.230E+02 0.135E+02 -.471E-02 -.528E-02 -.804E-03 -.220E+02 -.289E+02 -.325E+02 0.414E+02 0.601E+01 0.460E+02 -.195E+02 0.230E+02 -.135E+02 0.471E-02 -.528E-02 0.804E-03 0.347E+02 0.180E-04 -.586E+02 -.621E+02 0.221E-11 0.355E+02 0.274E+02 0.271E-19 0.230E+02 0.518E-02 -.137E-06 0.126E-02 -.347E+02 -.180E-04 0.586E+02 0.621E+02 -.192E-11 -.355E+02 -.274E+02 -.271E-19 -.230E+02 -.518E-02 0.137E-06 -.126E-02 -.728E+02 -.317E-05 -.768E+01 0.804E+02 0.618E-12 0.644E+01 -.765E+01 0.000E+00 0.132E+01 0.956E-03 -.294E-07 0.268E-04 0.728E+02 0.317E-05 0.768E+01 -.804E+02 -.470E-12 -.644E+01 0.765E+01 0.000E+00 -.132E+01 -.956E-03 0.294E-07 -.268E-04 0.182E+01 0.110E-05 -.961E+02 -.232E+01 0.419E-12 0.104E+03 0.446E+00 0.000E+00 -.819E+01 0.526E-03 0.225E-09 0.100E-02 -.182E+01 -.110E-05 0.961E+02 0.232E+01 -.309E-12 -.104E+03 -.446E+00 0.000E+00 0.819E+01 -.526E-03 -.225E-09 -.100E-02 -.536E+02 -.515E-05 -.333E+02 0.603E+02 -.937E-13 0.358E+02 -.676E+01 -.212E-21 -.240E+01 0.143E-03 0.275E-08 -.936E-03 0.536E+02 0.515E-05 0.333E+02 -.603E+02 -.121E-14 -.358E+02 0.676E+01 0.212E-21 0.240E+01 -.143E-03 -.275E-08 0.936E-03 0.446E+02 -.129E-05 -.931E+02 -.493E+02 -.485E-12 0.100E+03 0.464E+01 0.000E+00 -.699E+01 -.733E-04 0.544E-08 -.326E-03 -.446E+02 0.129E-05 0.931E+02 0.493E+02 0.337E-12 -.100E+03 -.464E+01 0.000E+00 0.699E+01 0.733E-04 -.544E-08 0.326E-03 -.356E+02 0.316E+02 -.472E+02 0.400E+02 -.339E+02 0.522E+02 -.438E+01 0.228E+01 -.502E+01 0.101E-03 0.460E-03 -.322E-03 0.356E+02 0.316E+02 0.472E+02 -.400E+02 -.339E+02 -.522E+02 0.438E+01 0.228E+01 0.502E+01 -.101E-03 0.460E-03 0.322E-03 0.356E+02 -.316E+02 0.472E+02 -.400E+02 0.339E+02 -.522E+02 0.438E+01 -.228E+01 0.502E+01 -.101E-03 -.460E-03 0.322E-03 -.356E+02 -.316E+02 -.472E+02 0.400E+02 0.339E+02 0.522E+02 -.438E+01 -.228E+01 -.502E+01 0.101E-03 -.460E-03 -.322E-03 0.428E+02 0.662E+02 0.215E+02 -.473E+02 -.723E+02 -.239E+02 0.449E+01 0.607E+01 0.238E+01 0.109E-02 0.126E-02 0.176E-03 -.428E+02 0.662E+02 -.215E+02 0.473E+02 -.723E+02 0.239E+02 -.449E+01 0.607E+01 -.238E+01 -.109E-02 0.126E-02 -.176E-03 -.428E+02 -.662E+02 -.215E+02 0.473E+02 0.723E+02 0.239E+02 -.449E+01 -.607E+01 -.238E+01 -.109E-02 -.126E-02 -.176E-03 0.428E+02 -.662E+02 0.215E+02 -.473E+02 0.723E+02 -.239E+02 0.449E+01 -.607E+01 0.238E+01 0.109E-02 -.126E-02 0.176E-03 -.664E+02 -.193E+02 0.389E+02 0.737E+02 0.192E+02 -.416E+02 -.727E+01 0.128E+00 0.256E+01 0.424E-03 -.177E-03 0.875E-03 0.664E+02 -.193E+02 -.389E+02 -.737E+02 0.192E+02 0.416E+02 0.727E+01 0.128E+00 -.256E+01 -.424E-03 -.177E-03 -.875E-03 0.664E+02 0.193E+02 -.389E+02 -.737E+02 -.192E+02 0.416E+02 0.727E+01 -.128E+00 -.256E+01 -.424E-03 0.177E-03 -.875E-03 -.664E+02 0.193E+02 0.389E+02 0.737E+02 -.192E+02 -.416E+02 -.727E+01 -.128E+00 0.256E+01 0.424E-03 0.177E-03 0.875E-03 -.931E+01 -.479E+02 -.244E+02 0.959E+01 0.518E+02 0.313E+02 -.271E+00 -.396E+01 -.689E+01 0.623E-03 -.103E-02 0.288E-03 0.931E+01 -.479E+02 0.244E+02 -.959E+01 0.518E+02 -.313E+02 0.271E+00 -.396E+01 0.689E+01 -.623E-03 -.103E-02 -.288E-03 0.931E+01 0.479E+02 0.244E+02 -.959E+01 -.518E+02 -.313E+02 0.271E+00 0.396E+01 0.689E+01 -.623E-03 0.103E-02 -.288E-03 -.931E+01 0.479E+02 -.244E+02 0.959E+01 -.518E+02 0.313E+02 -.271E+00 0.396E+01 -.689E+01 0.623E-03 0.103E-02 0.288E-03 -.628E+02 0.396E+02 0.448E+02 0.695E+02 -.426E+02 -.486E+02 -.662E+01 0.295E+01 0.380E+01 0.608E-03 0.127E-02 -.544E-04 0.628E+02 0.396E+02 -.448E+02 -.695E+02 -.426E+02 0.486E+02 0.662E+01 0.295E+01 -.380E+01 -.608E-03 0.127E-02 0.544E-04 0.628E+02 -.396E+02 -.448E+02 -.695E+02 0.426E+02 0.486E+02 0.662E+01 -.295E+01 -.380E+01 -.608E-03 -.127E-02 0.544E-04 -.628E+02 -.396E+02 0.448E+02 0.695E+02 0.426E+02 -.486E+02 -.662E+01 -.295E+01 0.380E+01 0.608E-03 -.127E-02 -.544E-04 0.972E+01 0.560E+02 -.262E+02 -.119E+02 -.614E+02 0.322E+02 0.219E+01 0.536E+01 -.591E+01 0.695E-03 0.146E-02 -.887E-03 -.972E+01 0.560E+02 0.262E+02 0.119E+02 -.614E+02 -.322E+02 -.219E+01 0.536E+01 0.591E+01 -.695E-03 0.146E-02 0.887E-03 -.972E+01 -.560E+02 0.262E+02 0.119E+02 0.614E+02 -.322E+02 -.219E+01 -.536E+01 0.591E+01 -.695E-03 -.146E-02 0.887E-03 0.972E+01 -.560E+02 -.262E+02 -.119E+02 0.614E+02 0.322E+02 0.219E+01 -.536E+01 -.591E+01 0.695E-03 -.146E-02 -.887E-03 -.643E+01 0.794E+02 -.275E+01 0.743E+01 -.872E+02 0.208E+01 -.100E+01 0.769E+01 0.670E+00 0.861E-03 0.115E-02 0.330E-03 0.643E+01 0.794E+02 0.275E+01 -.743E+01 -.872E+02 -.208E+01 0.100E+01 0.769E+01 -.670E+00 -.861E-03 0.115E-02 -.331E-03 0.643E+01 -.794E+02 0.275E+01 -.743E+01 0.872E+02 -.208E+01 0.100E+01 -.769E+01 -.670E+00 -.861E-03 -.115E-02 -.330E-03 -.643E+01 -.794E+02 -.275E+01 0.743E+01 0.872E+02 0.208E+01 -.100E+01 -.769E+01 0.670E+00 0.861E-03 -.115E-02 0.331E-03 0.426E+02 -.951E+01 0.198E+02 -.493E+02 0.111E+02 -.236E+02 0.659E+01 -.156E+01 0.383E+01 0.960E-03 0.983E-03 0.484E-03 -.426E+02 -.951E+01 -.198E+02 0.493E+02 0.111E+02 0.236E+02 -.659E+01 -.156E+01 -.383E+01 -.960E-03 0.983E-03 -.484E-03 -.426E+02 0.951E+01 -.198E+02 0.493E+02 -.111E+02 0.236E+02 -.659E+01 0.156E+01 -.383E+01 -.960E-03 -.983E-03 -.484E-03 0.426E+02 0.951E+01 0.198E+02 -.493E+02 -.111E+02 -.236E+02 0.659E+01 0.156E+01 0.383E+01 0.960E-03 -.983E-03 0.484E-03 -.581E+02 0.572E-05 0.131E+02 0.652E+02 0.599E-12 -.154E+02 -.706E+01 0.000E+00 0.231E+01 0.334E-04 -.121E-07 0.498E-04 0.581E+02 -.572E-05 -.131E+02 -.652E+02 -.554E-12 0.154E+02 0.706E+01 0.000E+00 -.231E+01 -.334E-04 0.121E-07 -.498E-04 0.146E+02 0.696E-06 -.805E+02 -.151E+02 0.529E-12 0.887E+02 0.518E+00 0.000E+00 -.812E+01 0.659E-03 0.114E-07 0.550E-03 -.146E+02 -.696E-06 0.805E+02 0.151E+02 0.262E-12 -.887E+02 -.518E+00 0.000E+00 0.812E+01 -.659E-03 -.114E-07 -.550E-03 ----------------------------------------------------------------------------------------------- 0.204E-11 -.172E-09 -.169E-09 0.799E-13 0.239E-13 0.199E-12 0.481E-13 0.178E-13 -.107E-13 -.152E-11 0.428E-11 0.605E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24682 0.00000 3.88578 0.064187 -0.000000 -0.008008 5.50834 0.00000 5.42042 -0.064187 -0.000000 0.008008 2.91032 0.00000 8.69934 0.013171 -0.000000 -0.027318 15.84484 0.00000 0.60686 -0.013171 -0.000000 0.027318 22.72222 4.97612 7.78721 -0.026352 -0.001372 0.016894 15.67375 4.97612 1.35469 0.026352 -0.001372 -0.016894 5.85335 3.05920 1.43684 0.026352 0.001372 -0.016894 12.90181 3.05920 7.86936 -0.026352 0.001372 0.016894 9.37758 0.00000 4.65310 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.46738 4.01766 4.69417 0.000000 -0.000000 -0.000000 14.28778 4.01766 4.61202 0.000000 -0.000000 -0.000000 19.42363 4.00117 2.18805 0.000994 -0.009202 0.083854 18.97234 4.00117 6.95384 -0.000994 -0.009202 -0.083854 9.15194 4.03416 7.03599 -0.000994 0.009202 -0.083854 9.60322 4.03416 2.27021 0.000994 0.009202 0.083854 21.08216 5.30134 4.71199 0.003928 0.015179 -0.007934 17.31381 5.30134 4.42990 -0.003928 0.015179 0.007934 7.49340 2.73398 4.51205 -0.003928 -0.015179 0.007934 11.26175 2.73398 4.79415 0.003928 -0.015179 -0.007934 16.82928 2.71721 9.17352 0.082963 -0.049413 0.026289 21.56668 2.71721 -0.03162 -0.082963 -0.049413 -0.026289 11.74628 5.31812 0.05053 -0.082963 0.049413 -0.026289 7.00888 5.31812 9.25567 0.082963 0.049413 0.026289 3.90911 0.00000 2.49763 -0.016344 -0.000000 -0.026931 14.84605 0.00000 6.80857 0.016344 -0.000000 0.026931 2.12660 0.00000 5.56674 -0.003124 -0.000000 0.001340 16.62856 0.00000 3.73945 0.003124 -0.000000 -0.001340 23.11060 6.25407 1.11528 -0.005756 -0.010388 0.001231 15.28537 6.25407 8.02661 0.005756 -0.010388 -0.001231 5.46497 1.78125 8.10876 0.005756 0.010388 -0.001231 13.29019 1.78125 1.19743 -0.005756 0.010388 0.001231 20.18830 3.79625 8.55261 0.046718 0.004560 0.004971 18.20766 3.79625 0.58928 -0.046718 0.004560 -0.004971 8.38726 4.23908 0.67143 -0.046718 -0.004560 -0.004971 10.36790 4.23908 8.63476 0.046718 -0.004560 0.004971 20.68150 4.20413 3.81944 0.006431 -0.026189 -0.032436 17.71447 4.20413 5.32246 -0.006431 -0.026189 0.032436 7.89406 3.83120 5.40461 -0.006431 0.026189 0.032436 10.86110 3.83120 3.90159 0.006431 0.026189 -0.032436 20.51925 5.09315 6.06202 -0.001854 0.043945 0.052097 17.87672 5.09315 3.07988 0.001854 0.043945 -0.052097 8.05632 2.94218 3.16203 0.001854 -0.043945 -0.052097 10.69884 2.94218 6.14417 -0.001854 -0.043945 0.052097 20.62399 6.61715 4.14694 0.024130 -0.013298 0.028736 17.77198 6.61715 4.99496 -0.024130 -0.013298 -0.028736 7.95158 1.41818 5.07711 -0.024130 0.013298 -0.028736 10.80358 1.41818 4.22909 0.024130 0.013298 0.028736 20.16414 1.38870 8.95341 0.007959 0.066807 -0.041303 18.23183 1.38870 0.18849 -0.007959 0.066807 0.041303 8.41142 6.64662 0.27064 -0.007959 -0.066807 0.041303 10.34374 6.64662 9.03556 0.007959 -0.066807 -0.041303 21.05581 2.96205 1.35409 0.001213 -0.014208 -0.015270 17.34015 2.96205 7.78781 -0.001213 -0.014208 0.015270 7.51975 5.07328 7.86996 -0.001213 0.014208 0.015270 11.23541 5.07328 1.43624 0.001213 0.014208 -0.015270 22.56940 5.39127 4.80761 0.037127 0.000556 0.008681 15.82656 5.39127 4.33429 -0.037127 0.000556 -0.008681 6.00616 2.64406 4.41644 -0.037127 -0.000556 -0.008681 12.74900 2.64406 4.88976 0.037127 -0.000556 0.008681 3.39558 2.67180 0.11899 -0.010830 0.019366 0.019916 15.35958 2.67180 9.18720 0.010830 0.019366 -0.019916 25.17998 5.36353 9.10505 0.010830 -0.019366 -0.019916 13.21598 5.36353 0.03684 -0.010830 -0.019366 0.019916 0.82652 0.00000 2.12980 -0.099182 -0.000000 -0.015045 17.92864 0.00000 7.17639 0.099182 -0.000000 0.015045 9.87600 0.00000 6.63605 0.029489 -0.000000 -0.039470 8.87916 0.00000 2.67015 -0.029489 -0.000000 0.039470 3.54897 2.80007 6.11069 -0.027688 -0.000802 -0.041804 15.20619 2.80007 3.19551 0.027688 -0.000802 0.041804 25.02659 5.23525 3.11336 0.027688 0.000802 0.041804 13.36937 5.23525 6.02854 -0.027688 0.000802 -0.041804 20.11673 5.81875 1.50002 0.054160 0.070050 -0.016469 18.27923 5.81875 7.64188 -0.054160 0.070050 0.016469 8.45883 2.21657 7.72403 -0.054160 -0.070050 0.016469 10.29633 2.21657 1.58217 0.054160 -0.070050 -0.016469 19.49925 2.15996 6.16027 -0.047970 0.029713 -0.019252 18.89672 2.15996 2.98163 0.047970 0.029713 0.019252 9.07632 5.87537 3.06378 0.047970 -0.029713 0.019252 9.67884 5.87537 6.24242 -0.047970 -0.029713 -0.019252 3.56289 2.97658 3.19373 -0.017662 0.009137 -0.024219 15.19227 2.97658 6.11247 0.017662 0.009137 0.024219 25.01268 5.05875 6.03032 0.017662 -0.009137 0.024219 13.38329 5.05875 3.11158 -0.017662 -0.009137 -0.024219 12.10340 0.00000 7.90283 0.033320 -0.000000 0.038331 6.65176 0.00000 1.40337 -0.033320 -0.000000 -0.038331 1.80531 0.00000 1.97512 -0.029883 -0.000000 0.018449 16.94985 0.00000 7.33108 0.029883 -0.000000 -0.018449 0.77778 0.00000 3.10898 -0.061932 -0.000000 -0.043478 17.97738 0.00000 6.19721 0.061932 -0.000000 0.043478 10.81600 0.00000 6.98652 -0.057285 -0.000000 0.082382 7.93916 0.00000 2.31968 0.057285 -0.000000 -0.082382 9.34080 0.00000 7.44864 -0.041182 -0.000000 -0.066423 9.41436 0.00000 1.85756 0.041182 -0.000000 0.066423 4.16918 2.45039 6.82107 0.050150 -0.006970 0.011970 14.58598 2.45039 2.48512 -0.050150 -0.006970 -0.011970 24.40639 5.58493 2.40297 -0.050150 0.006970 -0.011970 13.98958 5.58493 6.73892 0.050150 0.006970 0.011970 3.00282 2.03156 5.82583 -0.010964 -0.056543 -0.018395 15.75234 2.03156 3.48037 0.010964 -0.056543 0.018395 25.57274 6.00377 3.39822 0.010964 0.056543 0.018395 12.82322 6.00377 5.74368 -0.010964 0.056543 -0.018395 21.05963 5.80697 1.19419 -0.020678 -0.025813 -0.083899 17.33634 5.80697 7.94770 0.020678 -0.025813 0.083899 7.51594 2.22835 8.02985 0.020678 0.025813 0.083899 11.23922 2.22835 1.27634 -0.020678 0.025813 -0.083899 20.17294 6.30751 2.35479 0.011296 -0.021503 0.027003 18.22303 6.30751 6.78711 -0.011296 -0.021503 -0.027003 8.40262 1.72782 6.86926 -0.011296 0.021503 -0.027003 10.35254 1.72782 2.43694 0.011296 0.021503 0.027003 20.29770 1.79721 5.72539 -0.001427 0.034712 -0.025887 18.09827 1.79721 3.41650 0.001427 0.034712 0.025887 8.27786 6.23812 3.49866 0.001427 -0.034712 0.025887 10.47730 6.23812 5.80754 -0.001427 -0.034712 -0.025887 19.26090 1.51293 6.85327 0.001211 -0.027199 0.038785 19.13507 1.51293 2.28862 -0.001211 -0.027199 -0.038785 9.31467 6.52240 2.37077 -0.001211 0.027199 -0.038785 9.44049 6.52240 6.93542 0.001211 0.027199 0.038785 3.68252 2.00068 3.10252 0.025373 -0.031502 0.011226 15.07264 2.00068 6.20367 -0.025373 -0.031502 -0.011226 24.89305 6.03465 6.12152 -0.025373 0.031502 -0.011226 13.50292 6.03465 3.02037 0.025373 0.031502 0.011226 22.36301 3.16005 2.53700 -0.005772 0.040694 0.023700 16.03296 3.16005 6.60490 0.005772 0.040694 -0.023700 6.21255 4.87528 6.68705 0.005772 -0.040694 -0.023700 12.54261 4.87528 2.61915 -0.005772 -0.040694 0.023700 13.05539 0.00000 7.62072 0.029713 -0.000000 -0.005718 5.69977 0.00000 1.68548 -0.029713 -0.000000 0.005718 12.06558 0.00000 8.88310 -0.008158 -0.000000 0.011232 6.68958 0.00000 0.42310 0.008158 -0.000000 -0.011232 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5715317535 eV energy without entropy= -688.5715317535 energy(sigma->0) = -688.57153175 d Force = 0.1026321E-01[ 0.444E-02, 0.161E-01] d Energy = 0.1026521E-01-0.200E-05 d Force =-0.3774858E+01[-0.376E+01,-0.379E+01] d Ewald =-0.3806527E+01 0.317E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010265 1 .order -0.010273 -0.015926 -0.004621 (g-gl).g = 0.374E-01 g.g = 0.406E-01 gl.gl = 0.698E-01 g(Force) = 0.397E-01 g(Stress)= 0.906E-03 ortho = 0.521E-02 gamma = 0.53556 trial = 0.36670 opt step = 0.51657 (harmonic = 0.51657) maximal distance =0.01711485 next E = -688.572484 (d E = -0.01122) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1745807E-02 (-0.6819749E-01) number of electron 559.9999981 magnetization augmentation part 35.1621643 magnetization free energy = -0.676028483652E+03 energy without entropy= -0.676028483652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1223875E-02 (-0.1477546E-02) number of electron 559.9999981 magnetization augmentation part 35.1604653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0628 1.0628 free energy = -0.676029707527E+03 energy without entropy= -0.676029707527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1216094E-03 (-0.3260875E-04) number of electron 559.9999981 magnetization augmentation part 35.1604376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4555 1.0456 1.8654 free energy = -0.676029585918E+03 energy without entropy= -0.676029585918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2694992E-04 (-0.1701220E-04) number of electron 559.9999981 magnetization augmentation part 35.1609515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4296 2.2573 1.0158 1.0158 free energy = -0.676029558968E+03 energy without entropy= -0.676029558968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3939494E-06 (-0.3382118E-05) number of electron 559.9999981 magnetization augmentation part 35.1609515 magnetization free energy = -0.676029558574E+03 energy without entropy= -0.676029558574E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3110 2 -35.3110 3 -35.0498 4 -35.0498 5 -34.8561 6 -34.8561 7 -34.8561 8 -34.8561 9 -38.8621 10 -39.4557 11 -38.8323 12 -38.8323 13 -38.7778 14 -38.7778 15 -38.7778 16 -38.7778 17 -94.9374 18 -94.9374 19 -94.9374 20 -94.9374 21 -94.7519 22 -94.7519 23 -94.7519 24 -94.7519 25 -93.8339 26 -93.8339 27 -93.5107 28 -93.5107 29 -93.1663 30 -93.1663 31 -93.1663 32 -93.1663 33 -74.3112 34 -74.3112 35 -74.3112 36 -74.3112 37 -74.3963 38 -74.3963 39 -74.3963 40 -74.3963 41 -74.4548 42 -74.4548 43 -74.4548 44 -74.4548 45 -74.6174 46 -74.6173 47 -74.6174 48 -74.6173 49 -74.4562 50 -74.4562 51 -74.4562 52 -74.4562 53 -74.4129 54 -74.4129 55 -74.4129 56 -74.4129 57 -74.5306 58 -74.5306 59 -74.5306 60 -74.5306 61 -74.0984 62 -74.0984 63 -74.0984 64 -74.0984 65 -75.4741 66 -75.4741 67 -74.7490 68 -74.7490 69 -75.0729 70 -75.0729 71 -75.0729 72 -75.0729 73 -74.6045 74 -74.6045 75 -74.6045 76 -74.6045 77 -75.0356 78 -75.0356 79 -75.0356 80 -75.0356 81 -74.9124 82 -74.9124 83 -74.9124 84 -74.9124 85 -74.9390 86 -74.9390 87 -38.8256 88 -38.8256 89 -39.2216 90 -39.2216 91 -37.8327 92 -37.8327 93 -38.8422 94 -38.8422 95 -38.1732 96 -38.1733 97 -38.1732 98 -38.1733 99 -38.7050 100 -38.7050 101 -38.7050 102 -38.7050 103 -37.9676 104 -37.9676 105 -37.9676 106 -37.9676 107 -38.2908 108 -38.2907 109 -38.2908 110 -38.2907 111 -38.6893 112 -38.6893 113 -38.6893 114 -38.6893 115 -38.7739 116 -38.7739 117 -38.7739 118 -38.7739 119 -38.4808 120 -38.4808 121 -38.4808 122 -38.4808 123 -38.1425 124 -38.1425 125 -38.1425 126 -38.1425 127 -38.4167 128 -38.4167 129 -38.5975 130 -38.5975 E-fermi : -0.1334 XC(G=0): -8.6441 alpha+bet : -7.8883 Fermi energy: -0.1334011069 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0351 2.00000 2 -28.0351 2.00000 3 -27.7877 2.00000 4 -27.7877 2.00000 5 -27.5916 2.00000 6 -27.5915 2.00000 7 -27.5851 2.00000 8 -27.5850 2.00000 9 -23.4105 2.00000 10 -23.4011 2.00000 11 -23.3406 2.00000 12 -23.3379 2.00000 13 -23.1829 2.00000 14 -23.1747 2.00000 15 -23.1204 2.00000 16 -23.1139 2.00000 17 -20.2163 2.00000 18 -20.2021 2.00000 19 -19.8394 2.00000 20 -19.8208 2.00000 21 -19.8015 2.00000 22 -19.8002 2.00000 23 -19.7880 2.00000 24 -19.7618 2.00000 25 -19.7169 2.00000 26 -19.7151 2.00000 27 -19.7009 2.00000 28 -19.6886 2.00000 29 -19.6183 2.00000 30 -19.6147 2.00000 31 -19.5638 2.00000 32 -19.5566 2.00000 33 -19.5035 2.00000 34 -19.4889 2.00000 35 -19.4598 2.00000 36 -19.4182 2.00000 37 -19.2621 2.00000 38 -19.2152 2.00000 39 -19.2147 2.00000 40 -19.1837 2.00000 41 -19.1682 2.00000 42 -19.1650 2.00000 43 -19.1207 2.00000 44 -19.1169 2.00000 45 -19.1136 2.00000 46 -19.1129 2.00000 47 -19.0587 2.00000 48 -19.0475 2.00000 49 -19.0376 2.00000 50 -19.0162 2.00000 51 -18.9853 2.00000 52 -18.9738 2.00000 53 -18.9644 2.00000 54 -18.9530 2.00000 55 -18.9337 2.00000 56 -18.9209 2.00000 57 -18.9086 2.00000 58 -18.9067 2.00000 59 -18.8929 2.00000 60 -18.8566 2.00000 61 -18.8336 2.00000 62 -18.7960 2.00000 63 -13.5199 2.00000 64 -13.5183 2.00000 65 -13.0578 2.00000 66 -13.0574 2.00000 67 -12.9347 2.00000 68 -12.9325 2.00000 69 -12.7991 2.00000 70 -12.7972 2.00000 71 -11.5621 2.00000 72 -11.5618 2.00000 73 -11.5328 2.00000 74 -11.5307 2.00000 75 -11.5127 2.00000 76 -11.5126 2.00000 77 -11.3316 2.00000 78 -11.3310 2.00000 79 -11.2879 2.00000 80 -11.2838 2.00000 81 -11.2781 2.00000 82 -11.2768 2.00000 83 -11.1808 2.00000 84 -11.1727 2.00000 85 -11.1428 2.00000 86 -11.1358 2.00000 87 -11.1096 2.00000 88 -11.1073 2.00000 89 -11.0902 2.00000 90 -11.0888 2.00000 91 -11.0864 2.00000 92 -11.0862 2.00000 93 -11.0720 2.00000 94 -11.0717 2.00000 95 -9.4703 2.00000 96 -9.2864 2.00000 97 -9.2406 2.00000 98 -9.1659 2.00000 99 -9.0571 2.00000 100 -8.8774 2.00000 101 -8.8480 2.00000 102 -8.7082 2.00000 103 -8.1005 2.00000 104 -8.0578 2.00000 105 -7.7767 2.00000 106 -7.7237 2.00000 107 -7.7067 2.00000 108 -7.6891 2.00000 109 -7.6700 2.00000 110 -7.6297 2.00000 111 -7.5963 2.00000 112 -7.5350 2.00000 113 -7.5294 2.00000 114 -7.5124 2.00000 115 -7.4917 2.00000 116 -7.4639 2.00000 117 -7.4373 2.00000 118 -7.4031 2.00000 119 -7.3471 2.00000 120 -7.3348 2.00000 121 -7.2420 2.00000 122 -7.1711 2.00000 123 -7.0649 2.00000 124 -6.9955 2.00000 125 -6.9899 2.00000 126 -6.9542 2.00000 127 -6.9480 2.00000 128 -6.8663 2.00000 129 -6.8033 2.00000 130 -6.7354 2.00000 131 -6.6082 2.00000 132 -6.6057 2.00000 133 -6.6011 2.00000 134 -6.5776 2.00000 135 -6.5190 2.00000 136 -6.4845 2.00000 137 -6.4302 2.00000 138 -6.3680 2.00000 139 -6.3372 2.00000 140 -6.2506 2.00000 141 -6.2362 2.00000 142 -6.2032 2.00000 143 -6.1150 2.00000 144 -6.1059 2.00000 145 -6.0051 2.00000 146 -5.9836 2.00000 147 -5.8074 2.00000 148 -5.7661 2.00000 149 -5.3867 2.00000 150 -5.3166 2.00000 151 -5.2955 2.00000 152 -5.2604 2.00000 153 -5.2425 2.00000 154 -5.1641 2.00000 155 -4.9690 2.00000 156 -4.8798 2.00000 157 -4.8600 2.00000 158 -4.6857 2.00000 159 -4.6420 2.00000 160 -4.6189 2.00000 161 -4.5649 2.00000 162 -4.4464 2.00000 163 -4.4307 2.00000 164 -4.3823 2.00000 165 -4.2865 2.00000 166 -4.2843 2.00000 167 -4.1038 2.00000 168 -4.0799 2.00000 169 -3.7735 2.00000 170 -3.6598 2.00000 171 -3.6396 2.00000 172 -3.6328 2.00000 173 -3.5216 2.00000 174 -3.5028 2.00000 175 -3.5002 2.00000 176 -3.4605 2.00000 177 -3.4534 2.00000 178 -3.4371 2.00000 179 -3.4109 2.00000 180 -3.3887 2.00000 181 -3.3869 2.00000 182 -3.3308 2.00000 183 -3.2747 2.00000 184 -3.2551 2.00000 185 -3.2366 2.00000 186 -3.2193 2.00000 187 -3.1844 2.00000 188 -3.1171 2.00000 189 -3.1043 2.00000 190 -3.0769 2.00000 191 -3.0436 2.00000 192 -3.0018 2.00000 193 -2.9782 2.00000 194 -2.9662 2.00000 195 -2.9506 2.00000 196 -2.8972 2.00000 197 -2.8619 2.00000 198 -2.8443 2.00000 199 -2.8066 2.00000 200 -2.7672 2.00000 201 -2.7602 2.00000 202 -2.6654 2.00000 203 -2.6255 2.00000 204 -2.6138 2.00000 205 -2.6065 2.00000 206 -2.5648 2.00000 207 -2.5466 2.00000 208 -2.4996 2.00000 209 -2.4596 2.00000 210 -2.4103 2.00000 211 -2.3718 2.00000 212 -2.3246 2.00000 213 -2.2996 2.00000 214 -2.2539 2.00000 215 -2.1458 2.00000 216 -2.1331 2.00000 217 -2.0582 2.00000 218 -2.0485 2.00000 219 -2.0062 2.00000 220 -1.9414 2.00000 221 -1.8950 2.00000 222 -1.8848 2.00000 223 -1.8059 2.00000 224 -1.7982 2.00000 225 -1.7955 2.00000 226 -1.7858 2.00000 227 -1.7524 2.00000 228 -1.7254 2.00000 229 -1.6699 2.00000 230 -1.6447 2.00000 231 -1.6062 2.00000 232 -1.5988 2.00000 233 -1.5620 2.00000 234 -1.5463 2.00000 235 -1.4957 2.00000 236 -1.4922 2.00000 237 -1.3613 2.00000 238 -1.3545 2.00000 239 -1.3481 2.00000 240 -1.3204 2.00000 241 -1.2813 2.00000 242 -1.2507 2.00000 243 -1.2453 2.00000 244 -1.2416 2.00000 245 -1.1940 2.00000 246 -1.1480 2.00000 247 -1.1380 2.00000 248 -1.1272 2.00000 249 -1.0933 2.00000 250 -1.0790 2.00000 251 -1.0602 2.00000 252 -1.0259 2.00000 253 -1.0070 2.00000 254 -0.9859 2.00000 255 -0.9702 2.00000 256 -0.9698 2.00000 257 -0.9566 2.00000 258 -0.9423 2.00000 259 -0.9206 2.00000 260 -0.8989 2.00000 261 -0.8836 2.00000 262 -0.8805 2.00000 263 -0.8638 2.00000 264 -0.8339 2.00000 265 -0.8204 2.00000 266 -0.8145 2.00000 267 -0.8046 2.00000 268 -0.8032 2.00000 269 -0.7743 2.00000 270 -0.7570 2.00000 271 -0.7329 2.00000 272 -0.7317 2.00000 273 -0.7006 2.00000 274 -0.6940 2.00000 275 -0.6153 2.00000 276 -0.6142 2.00000 277 -0.6089 2.00000 278 -0.5880 2.00000 279 -0.4307 2.00000 280 -0.4114 2.00000 281 4.6178 0.00000 282 5.7260 0.00000 283 5.8821 0.00000 284 6.3111 0.00000 285 6.5161 0.00000 286 6.5422 0.00000 287 6.5632 0.00000 288 6.7233 0.00000 289 6.7503 0.00000 290 6.8160 0.00000 291 7.0430 0.00000 292 7.0861 0.00000 293 7.0938 0.00000 294 7.1763 0.00000 295 7.2679 0.00000 296 7.2848 0.00000 297 7.3940 0.00000 298 7.4393 0.00000 299 7.4659 0.00000 300 7.5592 0.00000 301 7.6948 0.00000 302 7.7193 0.00000 303 7.7248 0.00000 304 7.7463 0.00000 305 7.8151 0.00000 306 7.8458 0.00000 307 7.8721 0.00000 308 7.8760 0.00000 309 7.9129 0.00000 310 8.0085 0.00000 311 8.0126 0.00000 312 8.0154 0.00000 313 8.0226 0.00000 314 8.1211 0.00000 315 8.1437 0.00000 316 8.1708 0.00000 317 8.2057 0.00000 318 8.2081 0.00000 319 8.2221 0.00000 320 8.2673 0.00000 321 8.2783 0.00000 322 8.2966 0.00000 323 8.3301 0.00000 324 8.3612 0.00000 325 8.4428 0.00000 326 8.4565 0.00000 327 8.5445 0.00000 328 8.5551 0.00000 329 8.5661 0.00000 330 8.6367 0.00000 331 8.6602 0.00000 332 8.6765 0.00000 333 8.7039 0.00000 334 8.7042 0.00000 335 8.7722 0.00000 336 8.7822 0.00000 337 8.7832 0.00000 338 8.8143 0.00000 339 8.8344 0.00000 340 8.8361 0.00000 341 8.9122 0.00000 342 8.9312 0.00000 343 8.9350 0.00000 344 9.0312 0.00000 345 9.0426 0.00000 346 9.0447 0.00000 347 9.0563 0.00000 348 9.0711 0.00000 349 9.0968 0.00000 350 9.1903 0.00000 351 9.2135 0.00000 352 9.2244 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0351 2.00000 2 -28.0351 2.00000 3 -27.7877 2.00000 4 -27.7877 2.00000 5 -27.5915 2.00000 6 -27.5915 2.00000 7 -27.5851 2.00000 8 -27.5851 2.00000 9 -23.4096 2.00000 10 -23.4020 2.00000 11 -23.3414 2.00000 12 -23.3370 2.00000 13 -23.1834 2.00000 14 -23.1742 2.00000 15 -23.1198 2.00000 16 -23.1144 2.00000 17 -20.2163 2.00000 18 -20.2019 2.00000 19 -19.8380 2.00000 20 -19.8215 2.00000 21 -19.8027 2.00000 22 -19.8026 2.00000 23 -19.7843 2.00000 24 -19.7619 2.00000 25 -19.7217 2.00000 26 -19.7112 2.00000 27 -19.6968 2.00000 28 -19.6913 2.00000 29 -19.6183 2.00000 30 -19.6171 2.00000 31 -19.5603 2.00000 32 -19.5595 2.00000 33 -19.5031 2.00000 34 -19.4893 2.00000 35 -19.4585 2.00000 36 -19.4190 2.00000 37 -19.2570 2.00000 38 -19.2209 2.00000 39 -19.2150 2.00000 40 -19.1849 2.00000 41 -19.1717 2.00000 42 -19.1609 2.00000 43 -19.1236 2.00000 44 -19.1179 2.00000 45 -19.1096 2.00000 46 -19.1087 2.00000 47 -19.0660 2.00000 48 -19.0555 2.00000 49 -19.0243 2.00000 50 -19.0074 2.00000 51 -18.9885 2.00000 52 -18.9810 2.00000 53 -18.9652 2.00000 54 -18.9512 2.00000 55 -18.9347 2.00000 56 -18.9206 2.00000 57 -18.9074 2.00000 58 -18.9070 2.00000 59 -18.8924 2.00000 60 -18.8569 2.00000 61 -18.8341 2.00000 62 -18.7959 2.00000 63 -13.5192 2.00000 64 -13.5190 2.00000 65 -13.0579 2.00000 66 -13.0573 2.00000 67 -12.9340 2.00000 68 -12.9333 2.00000 69 -12.7983 2.00000 70 -12.7978 2.00000 71 -11.5623 2.00000 72 -11.5617 2.00000 73 -11.5322 2.00000 74 -11.5313 2.00000 75 -11.5127 2.00000 76 -11.5126 2.00000 77 -11.3313 2.00000 78 -11.3313 2.00000 79 -11.2868 2.00000 80 -11.2858 2.00000 81 -11.2776 2.00000 82 -11.2769 2.00000 83 -11.1771 2.00000 84 -11.1769 2.00000 85 -11.1390 2.00000 86 -11.1389 2.00000 87 -11.1085 2.00000 88 -11.1084 2.00000 89 -11.0898 2.00000 90 -11.0891 2.00000 91 -11.0866 2.00000 92 -11.0863 2.00000 93 -11.0719 2.00000 94 -11.0718 2.00000 95 -9.4379 2.00000 96 -9.3678 2.00000 97 -9.2089 2.00000 98 -9.1270 2.00000 99 -9.0475 2.00000 100 -8.9304 2.00000 101 -8.8182 2.00000 102 -8.7205 2.00000 103 -8.1002 2.00000 104 -8.0587 2.00000 105 -7.7688 2.00000 106 -7.7364 2.00000 107 -7.7018 2.00000 108 -7.6866 2.00000 109 -7.6645 2.00000 110 -7.6454 2.00000 111 -7.5687 2.00000 112 -7.5628 2.00000 113 -7.5232 2.00000 114 -7.5152 2.00000 115 -7.4670 2.00000 116 -7.4645 2.00000 117 -7.4069 2.00000 118 -7.4055 2.00000 119 -7.3625 2.00000 120 -7.3474 2.00000 121 -7.1750 2.00000 122 -7.1521 2.00000 123 -7.1199 2.00000 124 -7.0842 2.00000 125 -7.0059 2.00000 126 -6.9976 2.00000 127 -6.9376 2.00000 128 -6.8461 2.00000 129 -6.7248 2.00000 130 -6.7082 2.00000 131 -6.6578 2.00000 132 -6.6321 2.00000 133 -6.5650 2.00000 134 -6.5252 2.00000 135 -6.5216 2.00000 136 -6.4806 2.00000 137 -6.4556 2.00000 138 -6.4108 2.00000 139 -6.3086 2.00000 140 -6.2779 2.00000 141 -6.2209 2.00000 142 -6.2064 2.00000 143 -6.1087 2.00000 144 -6.1075 2.00000 145 -6.0081 2.00000 146 -5.9772 2.00000 147 -5.8024 2.00000 148 -5.7732 2.00000 149 -5.3689 2.00000 150 -5.3350 2.00000 151 -5.2866 2.00000 152 -5.2761 2.00000 153 -5.2419 2.00000 154 -5.1680 2.00000 155 -4.9273 2.00000 156 -4.9187 2.00000 157 -4.7954 2.00000 158 -4.7505 2.00000 159 -4.6347 2.00000 160 -4.6278 2.00000 161 -4.5133 2.00000 162 -4.4660 2.00000 163 -4.4365 2.00000 164 -4.3919 2.00000 165 -4.2993 2.00000 166 -4.2801 2.00000 167 -4.1100 2.00000 168 -4.0734 2.00000 169 -3.7894 2.00000 170 -3.6699 2.00000 171 -3.6241 2.00000 172 -3.6112 2.00000 173 -3.5374 2.00000 174 -3.5124 2.00000 175 -3.4896 2.00000 176 -3.4736 2.00000 177 -3.4544 2.00000 178 -3.4524 2.00000 179 -3.4190 2.00000 180 -3.3996 2.00000 181 -3.3769 2.00000 182 -3.3402 2.00000 183 -3.2633 2.00000 184 -3.2434 2.00000 185 -3.2097 2.00000 186 -3.2024 2.00000 187 -3.1748 2.00000 188 -3.1198 2.00000 189 -3.1101 2.00000 190 -3.0931 2.00000 191 -3.0247 2.00000 192 -3.0156 2.00000 193 -2.9746 2.00000 194 -2.9470 2.00000 195 -2.9392 2.00000 196 -2.9094 2.00000 197 -2.8914 2.00000 198 -2.8777 2.00000 199 -2.8209 2.00000 200 -2.7625 2.00000 201 -2.6993 2.00000 202 -2.6783 2.00000 203 -2.6159 2.00000 204 -2.6132 2.00000 205 -2.5935 2.00000 206 -2.5824 2.00000 207 -2.5215 2.00000 208 -2.5061 2.00000 209 -2.4568 2.00000 210 -2.4199 2.00000 211 -2.3543 2.00000 212 -2.3512 2.00000 213 -2.2747 2.00000 214 -2.2657 2.00000 215 -2.1328 2.00000 216 -2.1228 2.00000 217 -2.0864 2.00000 218 -2.0610 2.00000 219 -1.9972 2.00000 220 -1.9566 2.00000 221 -1.9096 2.00000 222 -1.9025 2.00000 223 -1.8265 2.00000 224 -1.8078 2.00000 225 -1.7597 2.00000 226 -1.7481 2.00000 227 -1.7432 2.00000 228 -1.6908 2.00000 229 -1.6789 2.00000 230 -1.6673 2.00000 231 -1.6296 2.00000 232 -1.5908 2.00000 233 -1.5653 2.00000 234 -1.5161 2.00000 235 -1.5096 2.00000 236 -1.4852 2.00000 237 -1.3768 2.00000 238 -1.3411 2.00000 239 -1.3293 2.00000 240 -1.3191 2.00000 241 -1.2899 2.00000 242 -1.2650 2.00000 243 -1.2531 2.00000 244 -1.2495 2.00000 245 -1.2090 2.00000 246 -1.1464 2.00000 247 -1.1325 2.00000 248 -1.1140 2.00000 249 -1.0850 2.00000 250 -1.0792 2.00000 251 -1.0617 2.00000 252 -1.0441 2.00000 253 -1.0190 2.00000 254 -1.0004 2.00000 255 -0.9789 2.00000 256 -0.9611 2.00000 257 -0.9411 2.00000 258 -0.9248 2.00000 259 -0.9140 2.00000 260 -0.8870 2.00000 261 -0.8842 2.00000 262 -0.8816 2.00000 263 -0.8602 2.00000 264 -0.8357 2.00000 265 -0.8284 2.00000 266 -0.8070 2.00000 267 -0.8000 2.00000 268 -0.7965 2.00000 269 -0.7753 2.00000 270 -0.7667 2.00000 271 -0.7371 2.00000 272 -0.7306 2.00000 273 -0.7222 2.00000 274 -0.7006 2.00000 275 -0.6431 2.00000 276 -0.6173 2.00000 277 -0.6106 2.00000 278 -0.5372 2.00000 279 -0.4359 2.00000 280 -0.4244 2.00000 281 4.9311 0.00000 282 5.1734 0.00000 283 6.0312 0.00000 284 6.2002 0.00000 285 6.4309 0.00000 286 6.5829 0.00000 287 6.5922 0.00000 288 6.6778 0.00000 289 6.8670 0.00000 290 6.9122 0.00000 291 7.0703 0.00000 292 7.1045 0.00000 293 7.2401 0.00000 294 7.2610 0.00000 295 7.2918 0.00000 296 7.3514 0.00000 297 7.3850 0.00000 298 7.4784 0.00000 299 7.4807 0.00000 300 7.5480 0.00000 301 7.6410 0.00000 302 7.6534 0.00000 303 7.6867 0.00000 304 7.7220 0.00000 305 7.7545 0.00000 306 7.8043 0.00000 307 7.8756 0.00000 308 7.9056 0.00000 309 7.9424 0.00000 310 7.9807 0.00000 311 7.9827 0.00000 312 8.0207 0.00000 313 8.0320 0.00000 314 8.0829 0.00000 315 8.0942 0.00000 316 8.1638 0.00000 317 8.1663 0.00000 318 8.1913 0.00000 319 8.2414 0.00000 320 8.2556 0.00000 321 8.3028 0.00000 322 8.3119 0.00000 323 8.4097 0.00000 324 8.4142 0.00000 325 8.4164 0.00000 326 8.4686 0.00000 327 8.4695 0.00000 328 8.5082 0.00000 329 8.5553 0.00000 330 8.5696 0.00000 331 8.5953 0.00000 332 8.6377 0.00000 333 8.6804 0.00000 334 8.6868 0.00000 335 8.7440 0.00000 336 8.7512 0.00000 337 8.7760 0.00000 338 8.8343 0.00000 339 8.8813 0.00000 340 8.8913 0.00000 341 8.9375 0.00000 342 8.9429 0.00000 343 8.9979 0.00000 344 9.0044 0.00000 345 9.0216 0.00000 346 9.0368 0.00000 347 9.1054 0.00000 348 9.1231 0.00000 349 9.1543 0.00000 350 9.1858 0.00000 351 9.1863 0.00000 352 9.2263 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0351 2.00000 2 -28.0351 2.00000 3 -27.7877 2.00000 4 -27.7877 2.00000 5 -27.5916 2.00000 6 -27.5915 2.00000 7 -27.5851 2.00000 8 -27.5850 2.00000 9 -23.4088 2.00000 10 -23.4029 2.00000 11 -23.3424 2.00000 12 -23.3361 2.00000 13 -23.1839 2.00000 14 -23.1738 2.00000 15 -23.1193 2.00000 16 -23.1150 2.00000 17 -20.2164 2.00000 18 -20.2020 2.00000 19 -19.8362 2.00000 20 -19.8204 2.00000 21 -19.8056 2.00000 22 -19.8030 2.00000 23 -19.7811 2.00000 24 -19.7656 2.00000 25 -19.7268 2.00000 26 -19.7016 2.00000 27 -19.6971 2.00000 28 -19.6940 2.00000 29 -19.6234 2.00000 30 -19.6142 2.00000 31 -19.5601 2.00000 32 -19.5596 2.00000 33 -19.5025 2.00000 34 -19.4898 2.00000 35 -19.4577 2.00000 36 -19.4191 2.00000 37 -19.2521 2.00000 38 -19.2242 2.00000 39 -19.2166 2.00000 40 -19.1861 2.00000 41 -19.1798 2.00000 42 -19.1536 2.00000 43 -19.1215 2.00000 44 -19.1201 2.00000 45 -19.1117 2.00000 46 -19.1061 2.00000 47 -19.0736 2.00000 48 -19.0367 2.00000 49 -19.0347 2.00000 50 -19.0019 2.00000 51 -18.9905 2.00000 52 -18.9866 2.00000 53 -18.9658 2.00000 54 -18.9488 2.00000 55 -18.9349 2.00000 56 -18.9195 2.00000 57 -18.9086 2.00000 58 -18.9060 2.00000 59 -18.8924 2.00000 60 -18.8573 2.00000 61 -18.8346 2.00000 62 -18.7957 2.00000 63 -13.5197 2.00000 64 -13.5186 2.00000 65 -13.0584 2.00000 66 -13.0568 2.00000 67 -12.9341 2.00000 68 -12.9331 2.00000 69 -12.7995 2.00000 70 -12.7965 2.00000 71 -11.5626 2.00000 72 -11.5616 2.00000 73 -11.5319 2.00000 74 -11.5316 2.00000 75 -11.5128 2.00000 76 -11.5125 2.00000 77 -11.3315 2.00000 78 -11.3310 2.00000 79 -11.2869 2.00000 80 -11.2853 2.00000 81 -11.2779 2.00000 82 -11.2775 2.00000 83 -11.1812 2.00000 84 -11.1719 2.00000 85 -11.1422 2.00000 86 -11.1371 2.00000 87 -11.1100 2.00000 88 -11.1068 2.00000 89 -11.0906 2.00000 90 -11.0881 2.00000 91 -11.0873 2.00000 92 -11.0857 2.00000 93 -11.0720 2.00000 94 -11.0719 2.00000 95 -9.4728 2.00000 96 -9.2740 2.00000 97 -9.2228 2.00000 98 -9.1361 2.00000 99 -9.0843 2.00000 100 -8.9199 2.00000 101 -8.8944 2.00000 102 -8.6456 2.00000 103 -8.0998 2.00000 104 -8.0628 2.00000 105 -7.7614 2.00000 106 -7.7403 2.00000 107 -7.7160 2.00000 108 -7.6919 2.00000 109 -7.6563 2.00000 110 -7.6311 2.00000 111 -7.6156 2.00000 112 -7.5338 2.00000 113 -7.5267 2.00000 114 -7.5016 2.00000 115 -7.4538 2.00000 116 -7.4508 2.00000 117 -7.4389 2.00000 118 -7.3908 2.00000 119 -7.3585 2.00000 120 -7.3512 2.00000 121 -7.2200 2.00000 122 -7.1608 2.00000 123 -7.1043 2.00000 124 -7.0331 2.00000 125 -7.0271 2.00000 126 -6.9707 2.00000 127 -6.9503 2.00000 128 -6.8199 2.00000 129 -6.8177 2.00000 130 -6.7445 2.00000 131 -6.5990 2.00000 132 -6.5855 2.00000 133 -6.5688 2.00000 134 -6.5248 2.00000 135 -6.5012 2.00000 136 -6.4894 2.00000 137 -6.4506 2.00000 138 -6.4469 2.00000 139 -6.3318 2.00000 140 -6.2532 2.00000 141 -6.2256 2.00000 142 -6.1961 2.00000 143 -6.1185 2.00000 144 -6.1033 2.00000 145 -6.0149 2.00000 146 -5.9679 2.00000 147 -5.7974 2.00000 148 -5.7801 2.00000 149 -5.3782 2.00000 150 -5.3156 2.00000 151 -5.3085 2.00000 152 -5.2806 2.00000 153 -5.2202 2.00000 154 -5.1694 2.00000 155 -4.9525 2.00000 156 -4.8965 2.00000 157 -4.7848 2.00000 158 -4.7209 2.00000 159 -4.6964 2.00000 160 -4.5950 2.00000 161 -4.5246 2.00000 162 -4.4882 2.00000 163 -4.4069 2.00000 164 -4.3987 2.00000 165 -4.3101 2.00000 166 -4.2812 2.00000 167 -4.1055 2.00000 168 -4.0737 2.00000 169 -3.8012 2.00000 170 -3.6415 2.00000 171 -3.6395 2.00000 172 -3.6245 2.00000 173 -3.5242 2.00000 174 -3.5129 2.00000 175 -3.4999 2.00000 176 -3.4737 2.00000 177 -3.4635 2.00000 178 -3.4222 2.00000 179 -3.4216 2.00000 180 -3.4149 2.00000 181 -3.3881 2.00000 182 -3.3306 2.00000 183 -3.2520 2.00000 184 -3.2487 2.00000 185 -3.2376 2.00000 186 -3.2020 2.00000 187 -3.1473 2.00000 188 -3.1294 2.00000 189 -3.1188 2.00000 190 -3.0757 2.00000 191 -3.0350 2.00000 192 -3.0062 2.00000 193 -2.9833 2.00000 194 -2.9542 2.00000 195 -2.9281 2.00000 196 -2.9091 2.00000 197 -2.8931 2.00000 198 -2.8720 2.00000 199 -2.7767 2.00000 200 -2.7687 2.00000 201 -2.6981 2.00000 202 -2.6437 2.00000 203 -2.6284 2.00000 204 -2.6122 2.00000 205 -2.6002 2.00000 206 -2.5993 2.00000 207 -2.5595 2.00000 208 -2.4774 2.00000 209 -2.4534 2.00000 210 -2.4293 2.00000 211 -2.3904 2.00000 212 -2.3243 2.00000 213 -2.2672 2.00000 214 -2.2548 2.00000 215 -2.1549 2.00000 216 -2.1151 2.00000 217 -2.0725 2.00000 218 -2.0514 2.00000 219 -2.0226 2.00000 220 -1.9685 2.00000 221 -1.8987 2.00000 222 -1.8570 2.00000 223 -1.8377 2.00000 224 -1.8048 2.00000 225 -1.8005 2.00000 226 -1.7552 2.00000 227 -1.7311 2.00000 228 -1.7291 2.00000 229 -1.6850 2.00000 230 -1.6443 2.00000 231 -1.6317 2.00000 232 -1.5701 2.00000 233 -1.5656 2.00000 234 -1.5137 2.00000 235 -1.5127 2.00000 236 -1.4817 2.00000 237 -1.3868 2.00000 238 -1.3313 2.00000 239 -1.3258 2.00000 240 -1.3087 2.00000 241 -1.2995 2.00000 242 -1.2860 2.00000 243 -1.2555 2.00000 244 -1.2384 2.00000 245 -1.2339 2.00000 246 -1.1535 2.00000 247 -1.1259 2.00000 248 -1.1049 2.00000 249 -1.0941 2.00000 250 -1.0813 2.00000 251 -1.0344 2.00000 252 -1.0200 2.00000 253 -1.0141 2.00000 254 -0.9875 2.00000 255 -0.9693 2.00000 256 -0.9635 2.00000 257 -0.9620 2.00000 258 -0.9305 2.00000 259 -0.8999 2.00000 260 -0.8977 2.00000 261 -0.8914 2.00000 262 -0.8791 2.00000 263 -0.8724 2.00000 264 -0.8560 2.00000 265 -0.8386 2.00000 266 -0.8277 2.00000 267 -0.7943 2.00000 268 -0.7882 2.00000 269 -0.7617 2.00000 270 -0.7496 2.00000 271 -0.7416 2.00000 272 -0.7373 2.00000 273 -0.7185 2.00000 274 -0.7022 2.00000 275 -0.6441 2.00000 276 -0.6253 2.00000 277 -0.6115 2.00000 278 -0.5378 2.00000 279 -0.4293 2.00000 280 -0.4204 2.00000 281 5.1067 0.00000 282 5.3431 0.00000 283 5.4477 0.00000 284 6.1129 0.00000 285 6.4003 0.00000 286 6.5735 0.00000 287 6.7410 0.00000 288 6.8747 0.00000 289 6.8919 0.00000 290 6.9153 0.00000 291 7.1074 0.00000 292 7.1316 0.00000 293 7.3005 0.00000 294 7.3133 0.00000 295 7.3329 0.00000 296 7.3680 0.00000 297 7.3836 0.00000 298 7.4691 0.00000 299 7.5006 0.00000 300 7.5081 0.00000 301 7.5439 0.00000 302 7.6450 0.00000 303 7.7023 0.00000 304 7.7505 0.00000 305 7.8128 0.00000 306 7.8355 0.00000 307 7.8451 0.00000 308 7.8738 0.00000 309 7.9471 0.00000 310 7.9573 0.00000 311 7.9767 0.00000 312 8.0048 0.00000 313 8.0210 0.00000 314 8.0315 0.00000 315 8.1263 0.00000 316 8.1292 0.00000 317 8.1934 0.00000 318 8.2044 0.00000 319 8.2436 0.00000 320 8.2641 0.00000 321 8.2915 0.00000 322 8.3367 0.00000 323 8.3738 0.00000 324 8.4012 0.00000 325 8.4335 0.00000 326 8.4453 0.00000 327 8.4799 0.00000 328 8.5518 0.00000 329 8.5728 0.00000 330 8.5853 0.00000 331 8.6003 0.00000 332 8.6225 0.00000 333 8.6617 0.00000 334 8.6677 0.00000 335 8.7155 0.00000 336 8.7177 0.00000 337 8.8001 0.00000 338 8.8122 0.00000 339 8.8181 0.00000 340 8.8552 0.00000 341 8.8570 0.00000 342 8.8718 0.00000 343 8.9554 0.00000 344 8.9677 0.00000 345 8.9940 0.00000 346 9.0135 0.00000 347 9.0262 0.00000 348 9.1703 0.00000 349 9.1789 0.00000 350 9.2063 0.00000 351 9.2119 0.00000 352 9.2465 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0351 2.00000 2 -28.0351 2.00000 3 -27.7877 2.00000 4 -27.7877 2.00000 5 -27.5915 2.00000 6 -27.5915 2.00000 7 -27.5851 2.00000 8 -27.5850 2.00000 9 -23.4100 2.00000 10 -23.4007 2.00000 11 -23.3403 2.00000 12 -23.3377 2.00000 13 -23.1832 2.00000 14 -23.1751 2.00000 15 -23.1205 2.00000 16 -23.1140 2.00000 17 -20.2105 2.00000 18 -20.2081 2.00000 19 -19.8369 2.00000 20 -19.8244 2.00000 21 -19.8050 2.00000 22 -19.8034 2.00000 23 -19.8020 2.00000 24 -19.7412 2.00000 25 -19.7214 2.00000 26 -19.7144 2.00000 27 -19.7004 2.00000 28 -19.6719 2.00000 29 -19.6226 2.00000 30 -19.6152 2.00000 31 -19.5617 2.00000 32 -19.5569 2.00000 33 -19.5102 2.00000 34 -19.4864 2.00000 35 -19.4754 2.00000 36 -19.4020 2.00000 37 -19.2575 2.00000 38 -19.2181 2.00000 39 -19.2131 2.00000 40 -19.1818 2.00000 41 -19.1689 2.00000 42 -19.1654 2.00000 43 -19.1193 2.00000 44 -19.1160 2.00000 45 -19.1139 2.00000 46 -19.1010 2.00000 47 -19.0599 2.00000 48 -19.0596 2.00000 49 -19.0414 2.00000 50 -19.0044 2.00000 51 -19.0037 2.00000 52 -18.9677 2.00000 53 -18.9636 2.00000 54 -18.9508 2.00000 55 -18.9382 2.00000 56 -18.9217 2.00000 57 -18.9081 2.00000 58 -18.9065 2.00000 59 -18.8958 2.00000 60 -18.8554 2.00000 61 -18.8334 2.00000 62 -18.7960 2.00000 63 -13.5226 2.00000 64 -13.5217 2.00000 65 -13.0523 2.00000 66 -13.0513 2.00000 67 -12.9350 2.00000 68 -12.9324 2.00000 69 -12.7997 2.00000 70 -12.7959 2.00000 71 -11.5630 2.00000 72 -11.5621 2.00000 73 -11.5327 2.00000 74 -11.5313 2.00000 75 -11.5162 2.00000 76 -11.5156 2.00000 77 -11.3310 2.00000 78 -11.3306 2.00000 79 -11.2883 2.00000 80 -11.2840 2.00000 81 -11.2781 2.00000 82 -11.2766 2.00000 83 -11.1822 2.00000 84 -11.1735 2.00000 85 -11.1426 2.00000 86 -11.1355 2.00000 87 -11.1099 2.00000 88 -11.1070 2.00000 89 -11.0891 2.00000 90 -11.0889 2.00000 91 -11.0879 2.00000 92 -11.0857 2.00000 93 -11.0721 2.00000 94 -11.0706 2.00000 95 -9.3859 2.00000 96 -9.2546 2.00000 97 -9.1879 2.00000 98 -9.1626 2.00000 99 -8.9894 2.00000 100 -8.9732 2.00000 101 -8.9729 2.00000 102 -8.7876 2.00000 103 -8.0911 2.00000 104 -8.0697 2.00000 105 -7.7858 2.00000 106 -7.7569 2.00000 107 -7.7048 2.00000 108 -7.7020 2.00000 109 -7.6423 2.00000 110 -7.6419 2.00000 111 -7.5728 2.00000 112 -7.5474 2.00000 113 -7.5394 2.00000 114 -7.5122 2.00000 115 -7.4628 2.00000 116 -7.4560 2.00000 117 -7.4259 2.00000 118 -7.4082 2.00000 119 -7.4033 2.00000 120 -7.2903 2.00000 121 -7.2090 2.00000 122 -7.1931 2.00000 123 -7.1411 2.00000 124 -7.0575 2.00000 125 -6.9713 2.00000 126 -6.8931 2.00000 127 -6.8835 2.00000 128 -6.8512 2.00000 129 -6.7669 2.00000 130 -6.6727 2.00000 131 -6.6706 2.00000 132 -6.6092 2.00000 133 -6.5559 2.00000 134 -6.5397 2.00000 135 -6.5376 2.00000 136 -6.4874 2.00000 137 -6.3619 2.00000 138 -6.3517 2.00000 139 -6.3434 2.00000 140 -6.2966 2.00000 141 -6.2884 2.00000 142 -6.1915 2.00000 143 -6.1619 2.00000 144 -6.1420 2.00000 145 -5.9886 2.00000 146 -5.9846 2.00000 147 -5.7991 2.00000 148 -5.7562 2.00000 149 -5.4019 2.00000 150 -5.2958 2.00000 151 -5.2906 2.00000 152 -5.2559 2.00000 153 -5.1897 2.00000 154 -5.1736 2.00000 155 -4.9945 2.00000 156 -4.9027 2.00000 157 -4.8301 2.00000 158 -4.6993 2.00000 159 -4.6277 2.00000 160 -4.5965 2.00000 161 -4.5768 2.00000 162 -4.4418 2.00000 163 -4.4341 2.00000 164 -4.3948 2.00000 165 -4.2392 2.00000 166 -4.2074 2.00000 167 -4.1936 2.00000 168 -4.1755 2.00000 169 -3.7675 2.00000 170 -3.7464 2.00000 171 -3.6980 2.00000 172 -3.5969 2.00000 173 -3.5336 2.00000 174 -3.5308 2.00000 175 -3.4633 2.00000 176 -3.4580 2.00000 177 -3.4225 2.00000 178 -3.4124 2.00000 179 -3.4010 2.00000 180 -3.3691 2.00000 181 -3.2718 2.00000 182 -3.2639 2.00000 183 -3.2280 2.00000 184 -3.2092 2.00000 185 -3.2062 2.00000 186 -3.1565 2.00000 187 -3.1548 2.00000 188 -3.1122 2.00000 189 -3.1001 2.00000 190 -3.0987 2.00000 191 -3.0767 2.00000 192 -3.0433 2.00000 193 -2.9807 2.00000 194 -2.9787 2.00000 195 -2.9443 2.00000 196 -2.8934 2.00000 197 -2.8614 2.00000 198 -2.8596 2.00000 199 -2.8474 2.00000 200 -2.8012 2.00000 201 -2.7295 2.00000 202 -2.6752 2.00000 203 -2.6698 2.00000 204 -2.6647 2.00000 205 -2.6482 2.00000 206 -2.6026 2.00000 207 -2.5768 2.00000 208 -2.5363 2.00000 209 -2.4499 2.00000 210 -2.4413 2.00000 211 -2.3390 2.00000 212 -2.2993 2.00000 213 -2.2616 2.00000 214 -2.2387 2.00000 215 -2.2278 2.00000 216 -2.1596 2.00000 217 -2.0634 2.00000 218 -2.0593 2.00000 219 -1.9811 2.00000 220 -1.9344 2.00000 221 -1.8841 2.00000 222 -1.8207 2.00000 223 -1.8081 2.00000 224 -1.8053 2.00000 225 -1.7695 2.00000 226 -1.7649 2.00000 227 -1.6855 2.00000 228 -1.6617 2.00000 229 -1.6591 2.00000 230 -1.6288 2.00000 231 -1.6233 2.00000 232 -1.6154 2.00000 233 -1.5977 2.00000 234 -1.5843 2.00000 235 -1.5435 2.00000 236 -1.5150 2.00000 237 -1.3524 2.00000 238 -1.3479 2.00000 239 -1.3207 2.00000 240 -1.3011 2.00000 241 -1.2992 2.00000 242 -1.2700 2.00000 243 -1.2485 2.00000 244 -1.2218 2.00000 245 -1.1850 2.00000 246 -1.1452 2.00000 247 -1.1264 2.00000 248 -1.1154 2.00000 249 -1.0871 2.00000 250 -1.0742 2.00000 251 -1.0615 2.00000 252 -1.0379 2.00000 253 -1.0298 2.00000 254 -0.9979 2.00000 255 -0.9973 2.00000 256 -0.9606 2.00000 257 -0.9404 2.00000 258 -0.9297 2.00000 259 -0.9244 2.00000 260 -0.9133 2.00000 261 -0.9097 2.00000 262 -0.8935 2.00000 263 -0.8729 2.00000 264 -0.8596 2.00000 265 -0.8266 2.00000 266 -0.8129 2.00000 267 -0.8059 2.00000 268 -0.7991 2.00000 269 -0.7918 2.00000 270 -0.7804 2.00000 271 -0.7766 2.00000 272 -0.7280 2.00000 273 -0.7184 2.00000 274 -0.6763 2.00000 275 -0.6216 2.00000 276 -0.6149 2.00000 277 -0.6045 2.00000 278 -0.5803 2.00000 279 -0.4341 2.00000 280 -0.4036 2.00000 281 5.1706 0.00000 282 5.4061 0.00000 283 6.1012 0.00000 284 6.1576 0.00000 285 6.2028 0.00000 286 6.3925 0.00000 287 6.7748 0.00000 288 6.7797 0.00000 289 6.8365 0.00000 290 6.9162 0.00000 291 6.9174 0.00000 292 7.0411 0.00000 293 7.0720 0.00000 294 7.1460 0.00000 295 7.1723 0.00000 296 7.2743 0.00000 297 7.3803 0.00000 298 7.3984 0.00000 299 7.4447 0.00000 300 7.6068 0.00000 301 7.6388 0.00000 302 7.6572 0.00000 303 7.6843 0.00000 304 7.7226 0.00000 305 7.7459 0.00000 306 7.7600 0.00000 307 7.8028 0.00000 308 7.8288 0.00000 309 7.9244 0.00000 310 7.9828 0.00000 311 7.9867 0.00000 312 8.0396 0.00000 313 8.0418 0.00000 314 8.0853 0.00000 315 8.0972 0.00000 316 8.1525 0.00000 317 8.1815 0.00000 318 8.2340 0.00000 319 8.2402 0.00000 320 8.2411 0.00000 321 8.3054 0.00000 322 8.3530 0.00000 323 8.4185 0.00000 324 8.4672 0.00000 325 8.4820 0.00000 326 8.5117 0.00000 327 8.5642 0.00000 328 8.6049 0.00000 329 8.6187 0.00000 330 8.6635 0.00000 331 8.6820 0.00000 332 8.7406 0.00000 333 8.7432 0.00000 334 8.8107 0.00000 335 8.8182 0.00000 336 8.8219 0.00000 337 8.8407 0.00000 338 8.8639 0.00000 339 8.8690 0.00000 340 8.9238 0.00000 341 8.9241 0.00000 342 8.9311 0.00000 343 8.9413 0.00000 344 8.9763 0.00000 345 8.9917 0.00000 346 9.0827 0.00000 347 9.1163 0.00000 348 9.1171 0.00000 349 9.1235 0.00000 350 9.1536 0.00000 351 9.1727 0.00000 352 9.2320 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0351 2.00000 2 -28.0351 2.00000 3 -27.7877 2.00000 4 -27.7877 2.00000 5 -27.5915 2.00000 6 -27.5915 2.00000 7 -27.5851 2.00000 8 -27.5851 2.00000 9 -23.4093 2.00000 10 -23.4016 2.00000 11 -23.3413 2.00000 12 -23.3368 2.00000 13 -23.1838 2.00000 14 -23.1746 2.00000 15 -23.1200 2.00000 16 -23.1146 2.00000 17 -20.2106 2.00000 18 -20.2082 2.00000 19 -19.8356 2.00000 20 -19.8247 2.00000 21 -19.8149 2.00000 22 -19.8051 2.00000 23 -19.7873 2.00000 24 -19.7454 2.00000 25 -19.7290 2.00000 26 -19.7076 2.00000 27 -19.6973 2.00000 28 -19.6753 2.00000 29 -19.6199 2.00000 30 -19.6183 2.00000 31 -19.5598 2.00000 32 -19.5594 2.00000 33 -19.5102 2.00000 34 -19.4865 2.00000 35 -19.4740 2.00000 36 -19.4033 2.00000 37 -19.2518 2.00000 38 -19.2208 2.00000 39 -19.2174 2.00000 40 -19.1827 2.00000 41 -19.1718 2.00000 42 -19.1610 2.00000 43 -19.1195 2.00000 44 -19.1186 2.00000 45 -19.1112 2.00000 46 -19.1002 2.00000 47 -19.0673 2.00000 48 -19.0518 2.00000 49 -19.0359 2.00000 50 -19.0227 2.00000 51 -18.9815 2.00000 52 -18.9796 2.00000 53 -18.9641 2.00000 54 -18.9497 2.00000 55 -18.9372 2.00000 56 -18.9221 2.00000 57 -18.9081 2.00000 58 -18.9074 2.00000 59 -18.8934 2.00000 60 -18.8568 2.00000 61 -18.8338 2.00000 62 -18.7959 2.00000 63 -13.5222 2.00000 64 -13.5221 2.00000 65 -13.0520 2.00000 66 -13.0516 2.00000 67 -12.9340 2.00000 68 -12.9334 2.00000 69 -12.7978 2.00000 70 -12.7976 2.00000 71 -11.5629 2.00000 72 -11.5624 2.00000 73 -11.5325 2.00000 74 -11.5316 2.00000 75 -11.5160 2.00000 76 -11.5158 2.00000 77 -11.3308 2.00000 78 -11.3307 2.00000 79 -11.2871 2.00000 80 -11.2861 2.00000 81 -11.2776 2.00000 82 -11.2769 2.00000 83 -11.1783 2.00000 84 -11.1779 2.00000 85 -11.1388 2.00000 86 -11.1388 2.00000 87 -11.1085 2.00000 88 -11.1083 2.00000 89 -11.0894 2.00000 90 -11.0889 2.00000 91 -11.0869 2.00000 92 -11.0867 2.00000 93 -11.0714 2.00000 94 -11.0713 2.00000 95 -9.3880 2.00000 96 -9.2437 2.00000 97 -9.1859 2.00000 98 -9.1636 2.00000 99 -8.9894 2.00000 100 -8.9857 2.00000 101 -8.9753 2.00000 102 -8.7822 2.00000 103 -8.0909 2.00000 104 -8.0697 2.00000 105 -7.7957 2.00000 106 -7.7404 2.00000 107 -7.7093 2.00000 108 -7.6919 2.00000 109 -7.6533 2.00000 110 -7.6329 2.00000 111 -7.6026 2.00000 112 -7.5615 2.00000 113 -7.5345 2.00000 114 -7.4817 2.00000 115 -7.4613 2.00000 116 -7.4574 2.00000 117 -7.4533 2.00000 118 -7.4139 2.00000 119 -7.3508 2.00000 120 -7.2906 2.00000 121 -7.2073 2.00000 122 -7.2005 2.00000 123 -7.1514 2.00000 124 -7.0651 2.00000 125 -6.9793 2.00000 126 -6.9051 2.00000 127 -6.8773 2.00000 128 -6.8448 2.00000 129 -6.7243 2.00000 130 -6.7237 2.00000 131 -6.6609 2.00000 132 -6.6247 2.00000 133 -6.5427 2.00000 134 -6.5328 2.00000 135 -6.5225 2.00000 136 -6.5165 2.00000 137 -6.3683 2.00000 138 -6.3424 2.00000 139 -6.3225 2.00000 140 -6.3026 2.00000 141 -6.2795 2.00000 142 -6.1751 2.00000 143 -6.1746 2.00000 144 -6.1593 2.00000 145 -5.9951 2.00000 146 -5.9738 2.00000 147 -5.7898 2.00000 148 -5.7684 2.00000 149 -5.3705 2.00000 150 -5.3066 2.00000 151 -5.2973 2.00000 152 -5.2383 2.00000 153 -5.2304 2.00000 154 -5.1725 2.00000 155 -4.9537 2.00000 156 -4.9537 2.00000 157 -4.7803 2.00000 158 -4.7374 2.00000 159 -4.6433 2.00000 160 -4.5944 2.00000 161 -4.5158 2.00000 162 -4.4592 2.00000 163 -4.4321 2.00000 164 -4.4246 2.00000 165 -4.2363 2.00000 166 -4.2217 2.00000 167 -4.1987 2.00000 168 -4.1693 2.00000 169 -3.7671 2.00000 170 -3.7468 2.00000 171 -3.6925 2.00000 172 -3.5970 2.00000 173 -3.5530 2.00000 174 -3.5115 2.00000 175 -3.4820 2.00000 176 -3.4356 2.00000 177 -3.4313 2.00000 178 -3.4139 2.00000 179 -3.3861 2.00000 180 -3.3763 2.00000 181 -3.3125 2.00000 182 -3.2259 2.00000 183 -3.2200 2.00000 184 -3.1913 2.00000 185 -3.1884 2.00000 186 -3.1836 2.00000 187 -3.1426 2.00000 188 -3.1423 2.00000 189 -3.1160 2.00000 190 -3.0720 2.00000 191 -3.0608 2.00000 192 -3.0519 2.00000 193 -3.0022 2.00000 194 -2.9240 2.00000 195 -2.9180 2.00000 196 -2.9157 2.00000 197 -2.8768 2.00000 198 -2.8371 2.00000 199 -2.8188 2.00000 200 -2.8146 2.00000 201 -2.7390 2.00000 202 -2.7342 2.00000 203 -2.6701 2.00000 204 -2.6644 2.00000 205 -2.6287 2.00000 206 -2.6157 2.00000 207 -2.5824 2.00000 208 -2.5617 2.00000 209 -2.4294 2.00000 210 -2.3994 2.00000 211 -2.3324 2.00000 212 -2.3299 2.00000 213 -2.2406 2.00000 214 -2.2401 2.00000 215 -2.2374 2.00000 216 -2.1586 2.00000 217 -2.0853 2.00000 218 -2.0538 2.00000 219 -1.9882 2.00000 220 -1.9430 2.00000 221 -1.8740 2.00000 222 -1.8235 2.00000 223 -1.8073 2.00000 224 -1.8026 2.00000 225 -1.7837 2.00000 226 -1.7794 2.00000 227 -1.7048 2.00000 228 -1.6564 2.00000 229 -1.6487 2.00000 230 -1.6356 2.00000 231 -1.6278 2.00000 232 -1.6028 2.00000 233 -1.5964 2.00000 234 -1.5706 2.00000 235 -1.5169 2.00000 236 -1.5101 2.00000 237 -1.3708 2.00000 238 -1.3246 2.00000 239 -1.3218 2.00000 240 -1.3170 2.00000 241 -1.3077 2.00000 242 -1.2702 2.00000 243 -1.2406 2.00000 244 -1.2338 2.00000 245 -1.2120 2.00000 246 -1.1487 2.00000 247 -1.1238 2.00000 248 -1.1071 2.00000 249 -1.0855 2.00000 250 -1.0708 2.00000 251 -1.0668 2.00000 252 -1.0543 2.00000 253 -1.0033 2.00000 254 -0.9929 2.00000 255 -0.9797 2.00000 256 -0.9630 2.00000 257 -0.9396 2.00000 258 -0.9374 2.00000 259 -0.9176 2.00000 260 -0.9060 2.00000 261 -0.8821 2.00000 262 -0.8773 2.00000 263 -0.8706 2.00000 264 -0.8533 2.00000 265 -0.8473 2.00000 266 -0.8244 2.00000 267 -0.8054 2.00000 268 -0.7981 2.00000 269 -0.7847 2.00000 270 -0.7806 2.00000 271 -0.7685 2.00000 272 -0.7683 2.00000 273 -0.7136 2.00000 274 -0.6952 2.00000 275 -0.6405 2.00000 276 -0.6215 2.00000 277 -0.6115 2.00000 278 -0.5317 2.00000 279 -0.4311 2.00000 280 -0.4228 2.00000 281 5.3149 0.00000 282 5.6710 0.00000 283 5.7282 0.00000 284 5.7934 0.00000 285 6.3266 0.00000 286 6.4774 0.00000 287 6.6260 0.00000 288 6.6686 0.00000 289 6.8627 0.00000 290 6.8806 0.00000 291 7.0668 0.00000 292 7.1494 0.00000 293 7.1554 0.00000 294 7.1910 0.00000 295 7.2364 0.00000 296 7.3545 0.00000 297 7.3558 0.00000 298 7.4391 0.00000 299 7.5104 0.00000 300 7.5422 0.00000 301 7.5580 0.00000 302 7.6297 0.00000 303 7.6384 0.00000 304 7.7596 0.00000 305 7.7767 0.00000 306 7.8282 0.00000 307 7.8879 0.00000 308 7.9142 0.00000 309 7.9293 0.00000 310 7.9407 0.00000 311 7.9817 0.00000 312 8.0069 0.00000 313 8.0259 0.00000 314 8.0838 0.00000 315 8.0933 0.00000 316 8.1441 0.00000 317 8.1479 0.00000 318 8.1900 0.00000 319 8.2133 0.00000 320 8.2654 0.00000 321 8.3340 0.00000 322 8.3823 0.00000 323 8.4345 0.00000 324 8.4609 0.00000 325 8.4627 0.00000 326 8.4723 0.00000 327 8.5261 0.00000 328 8.5479 0.00000 329 8.5969 0.00000 330 8.6001 0.00000 331 8.6256 0.00000 332 8.6722 0.00000 333 8.6888 0.00000 334 8.7566 0.00000 335 8.7765 0.00000 336 8.7984 0.00000 337 8.8211 0.00000 338 8.8433 0.00000 339 8.8838 0.00000 340 8.8862 0.00000 341 8.9078 0.00000 342 8.9670 0.00000 343 9.0404 0.00000 344 9.0507 0.00000 345 9.0658 0.00000 346 9.0886 0.00000 347 9.0887 0.00000 348 9.1314 0.00000 349 9.1668 0.00000 350 9.2298 0.00000 351 9.2458 0.00000 352 9.2591 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0351 2.00000 2 -28.0351 2.00000 3 -27.7877 2.00000 4 -27.7877 2.00000 5 -27.5915 2.00000 6 -27.5915 2.00000 7 -27.5851 2.00000 8 -27.5850 2.00000 9 -23.4084 2.00000 10 -23.4024 2.00000 11 -23.3423 2.00000 12 -23.3359 2.00000 13 -23.1843 2.00000 14 -23.1740 2.00000 15 -23.1195 2.00000 16 -23.1152 2.00000 17 -20.2106 2.00000 18 -20.2082 2.00000 19 -19.8325 2.00000 20 -19.8243 2.00000 21 -19.8217 2.00000 22 -19.8048 2.00000 23 -19.7782 2.00000 24 -19.7479 2.00000 25 -19.7387 2.00000 26 -19.6992 2.00000 27 -19.6967 2.00000 28 -19.6786 2.00000 29 -19.6191 2.00000 30 -19.6190 2.00000 31 -19.5627 2.00000 32 -19.5572 2.00000 33 -19.5091 2.00000 34 -19.4860 2.00000 35 -19.4740 2.00000 36 -19.4045 2.00000 37 -19.2451 2.00000 38 -19.2248 2.00000 39 -19.2189 2.00000 40 -19.1838 2.00000 41 -19.1805 2.00000 42 -19.1536 2.00000 43 -19.1209 2.00000 44 -19.1183 2.00000 45 -19.1090 2.00000 46 -19.0996 2.00000 47 -19.0732 2.00000 48 -19.0536 2.00000 49 -19.0261 2.00000 50 -19.0091 2.00000 51 -19.0022 2.00000 52 -18.9737 2.00000 53 -18.9650 2.00000 54 -18.9511 2.00000 55 -18.9378 2.00000 56 -18.9227 2.00000 57 -18.9080 2.00000 58 -18.9072 2.00000 59 -18.8905 2.00000 60 -18.8578 2.00000 61 -18.8342 2.00000 62 -18.7958 2.00000 63 -13.5225 2.00000 64 -13.5219 2.00000 65 -13.0518 2.00000 66 -13.0518 2.00000 67 -12.9344 2.00000 68 -12.9329 2.00000 69 -12.7997 2.00000 70 -12.7957 2.00000 71 -11.5629 2.00000 72 -11.5626 2.00000 73 -11.5335 2.00000 74 -11.5305 2.00000 75 -11.5160 2.00000 76 -11.5158 2.00000 77 -11.3311 2.00000 78 -11.3305 2.00000 79 -11.2873 2.00000 80 -11.2854 2.00000 81 -11.2776 2.00000 82 -11.2776 2.00000 83 -11.1828 2.00000 84 -11.1726 2.00000 85 -11.1420 2.00000 86 -11.1368 2.00000 87 -11.1104 2.00000 88 -11.1064 2.00000 89 -11.0894 2.00000 90 -11.0888 2.00000 91 -11.0883 2.00000 92 -11.0854 2.00000 93 -11.0721 2.00000 94 -11.0705 2.00000 95 -9.3895 2.00000 96 -9.2356 2.00000 97 -9.1808 2.00000 98 -9.1583 2.00000 99 -9.0284 2.00000 100 -8.9835 2.00000 101 -8.9590 2.00000 102 -8.7779 2.00000 103 -8.0919 2.00000 104 -8.0707 2.00000 105 -7.8016 2.00000 106 -7.7179 2.00000 107 -7.7151 2.00000 108 -7.6885 2.00000 109 -7.6539 2.00000 110 -7.6217 2.00000 111 -7.6072 2.00000 112 -7.6042 2.00000 113 -7.4976 2.00000 114 -7.4854 2.00000 115 -7.4786 2.00000 116 -7.4621 2.00000 117 -7.4470 2.00000 118 -7.4175 2.00000 119 -7.3306 2.00000 120 -7.2936 2.00000 121 -7.1907 2.00000 122 -7.1882 2.00000 123 -7.1853 2.00000 124 -7.0796 2.00000 125 -6.9792 2.00000 126 -6.8791 2.00000 127 -6.8632 2.00000 128 -6.8506 2.00000 129 -6.7448 2.00000 130 -6.7237 2.00000 131 -6.6818 2.00000 132 -6.5818 2.00000 133 -6.5817 2.00000 134 -6.5677 2.00000 135 -6.5145 2.00000 136 -6.4876 2.00000 137 -6.3680 2.00000 138 -6.3291 2.00000 139 -6.3104 2.00000 140 -6.3100 2.00000 141 -6.2672 2.00000 142 -6.2118 2.00000 143 -6.1667 2.00000 144 -6.1458 2.00000 145 -6.0105 2.00000 146 -5.9559 2.00000 147 -5.7823 2.00000 148 -5.7814 2.00000 149 -5.3464 2.00000 150 -5.2998 2.00000 151 -5.2961 2.00000 152 -5.2538 2.00000 153 -5.2440 2.00000 154 -5.1646 2.00000 155 -4.9840 2.00000 156 -4.9376 2.00000 157 -4.7988 2.00000 158 -4.6984 2.00000 159 -4.6785 2.00000 160 -4.5678 2.00000 161 -4.4877 2.00000 162 -4.4831 2.00000 163 -4.4494 2.00000 164 -4.4290 2.00000 165 -4.2307 2.00000 166 -4.2109 2.00000 167 -4.2083 2.00000 168 -4.1822 2.00000 169 -3.7629 2.00000 170 -3.7451 2.00000 171 -3.7020 2.00000 172 -3.6119 2.00000 173 -3.5410 2.00000 174 -3.4963 2.00000 175 -3.4732 2.00000 176 -3.4403 2.00000 177 -3.4301 2.00000 178 -3.3936 2.00000 179 -3.3886 2.00000 180 -3.3835 2.00000 181 -3.2657 2.00000 182 -3.2632 2.00000 183 -3.2539 2.00000 184 -3.2050 2.00000 185 -3.1994 2.00000 186 -3.1396 2.00000 187 -3.1232 2.00000 188 -3.1199 2.00000 189 -3.0875 2.00000 190 -3.0854 2.00000 191 -3.0723 2.00000 192 -3.0581 2.00000 193 -3.0280 2.00000 194 -2.9557 2.00000 195 -2.9536 2.00000 196 -2.8965 2.00000 197 -2.8599 2.00000 198 -2.8383 2.00000 199 -2.8099 2.00000 200 -2.8085 2.00000 201 -2.7299 2.00000 202 -2.6976 2.00000 203 -2.6871 2.00000 204 -2.6729 2.00000 205 -2.6408 2.00000 206 -2.5897 2.00000 207 -2.5647 2.00000 208 -2.5580 2.00000 209 -2.4800 2.00000 210 -2.4024 2.00000 211 -2.3534 2.00000 212 -2.3013 2.00000 213 -2.2453 2.00000 214 -2.2396 2.00000 215 -2.2215 2.00000 216 -2.1533 2.00000 217 -2.0895 2.00000 218 -2.0630 2.00000 219 -1.9871 2.00000 220 -1.9444 2.00000 221 -1.8857 2.00000 222 -1.8277 2.00000 223 -1.8245 2.00000 224 -1.8043 2.00000 225 -1.7921 2.00000 226 -1.7747 2.00000 227 -1.6874 2.00000 228 -1.6648 2.00000 229 -1.6489 2.00000 230 -1.6375 2.00000 231 -1.6325 2.00000 232 -1.6002 2.00000 233 -1.5780 2.00000 234 -1.5715 2.00000 235 -1.5223 2.00000 236 -1.4874 2.00000 237 -1.3858 2.00000 238 -1.3359 2.00000 239 -1.3203 2.00000 240 -1.3109 2.00000 241 -1.2922 2.00000 242 -1.2857 2.00000 243 -1.2716 2.00000 244 -1.2532 2.00000 245 -1.1894 2.00000 246 -1.1525 2.00000 247 -1.1213 2.00000 248 -1.1186 2.00000 249 -1.0911 2.00000 250 -1.0549 2.00000 251 -1.0544 2.00000 252 -1.0324 2.00000 253 -0.9886 2.00000 254 -0.9726 2.00000 255 -0.9596 2.00000 256 -0.9561 2.00000 257 -0.9465 2.00000 258 -0.9387 2.00000 259 -0.9260 2.00000 260 -0.8986 2.00000 261 -0.8984 2.00000 262 -0.8943 2.00000 263 -0.8846 2.00000 264 -0.8542 2.00000 265 -0.8531 2.00000 266 -0.8282 2.00000 267 -0.8137 2.00000 268 -0.7979 2.00000 269 -0.7790 2.00000 270 -0.7729 2.00000 271 -0.7726 2.00000 272 -0.7488 2.00000 273 -0.7228 2.00000 274 -0.6968 2.00000 275 -0.6497 2.00000 276 -0.6348 2.00000 277 -0.6074 2.00000 278 -0.5284 2.00000 279 -0.4263 2.00000 280 -0.4191 2.00000 281 5.4040 0.00000 282 5.6586 0.00000 283 5.8423 0.00000 284 5.9277 0.00000 285 5.9832 0.00000 286 6.2470 0.00000 287 6.5368 0.00000 288 6.7001 0.00000 289 6.8410 0.00000 290 6.9001 0.00000 291 7.1412 0.00000 292 7.1459 0.00000 293 7.2496 0.00000 294 7.2979 0.00000 295 7.3173 0.00000 296 7.3351 0.00000 297 7.3950 0.00000 298 7.4460 0.00000 299 7.4662 0.00000 300 7.5326 0.00000 301 7.5858 0.00000 302 7.7276 0.00000 303 7.7581 0.00000 304 7.7647 0.00000 305 7.8049 0.00000 306 7.8211 0.00000 307 7.8257 0.00000 308 7.8640 0.00000 309 7.8976 0.00000 310 7.9735 0.00000 311 8.0310 0.00000 312 8.0460 0.00000 313 8.0659 0.00000 314 8.1114 0.00000 315 8.1252 0.00000 316 8.1313 0.00000 317 8.1419 0.00000 318 8.2184 0.00000 319 8.2524 0.00000 320 8.2557 0.00000 321 8.2606 0.00000 322 8.2821 0.00000 323 8.3180 0.00000 324 8.3587 0.00000 325 8.4361 0.00000 326 8.4653 0.00000 327 8.4975 0.00000 328 8.5945 0.00000 329 8.6047 0.00000 330 8.6104 0.00000 331 8.6450 0.00000 332 8.6578 0.00000 333 8.6617 0.00000 334 8.7166 0.00000 335 8.7247 0.00000 336 8.7796 0.00000 337 8.7961 0.00000 338 8.8358 0.00000 339 8.8608 0.00000 340 8.8629 0.00000 341 8.9118 0.00000 342 8.9225 0.00000 343 9.0036 0.00000 344 9.0536 0.00000 345 9.0687 0.00000 346 9.1012 0.00000 347 9.1718 0.00000 348 9.1765 0.00000 349 9.2240 0.00000 350 9.2533 0.00000 351 9.3055 0.00000 352 9.3604 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.141 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.141 -2.154 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.737 0.000 -0.000 -16.491 0.000 -0.000 -0.001 -0.001 0.000 -16.741 0.001 0.000 -16.495 0.001 -0.002 -0.003 -0.000 0.001 -16.741 -0.000 0.001 -16.495 0.000 0.000 -16.491 0.000 -0.000 -16.241 0.000 -0.000 -0.001 -0.001 0.000 -16.495 0.001 0.000 -16.245 0.001 -0.002 -0.003 -0.000 0.001 -16.495 -0.000 0.001 -16.245 -0.000 -0.000 -0.003 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.002 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.012 -0.042 0.000 0.013 0.043 0.000 0.000 0.001 -0.001 0.001 -0.006 0.220 0.000 0.070 0.085 0.000 -0.061 -0.060 0.000 0.000 0.000 -0.001 -0.003 0.000 0.000 3.485 0.000 0.000 -1.442 0.000 0.000 0.043 0.003 0.000 0.000 0.000 -0.012 0.070 0.000 3.213 -0.020 0.000 -1.220 0.027 0.000 0.000 0.036 -0.010 -0.005 -0.042 0.085 0.000 -0.020 3.218 0.000 0.027 -1.221 0.000 0.000 -0.030 -0.015 0.007 0.000 0.000 -1.442 0.000 0.000 1.411 0.000 0.000 -0.033 -0.003 0.000 0.000 0.000 0.013 -0.061 0.000 -1.220 0.027 0.000 1.237 -0.035 0.000 0.000 -0.030 0.012 0.005 0.043 -0.060 0.000 0.027 -1.221 0.000 -0.035 1.234 0.000 0.000 0.024 0.014 -0.003 0.000 0.000 0.043 0.000 0.000 -0.033 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000 -0.003 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.036 -0.030 0.000 -0.030 0.024 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.010 -0.015 0.000 0.012 0.014 0.000 0.000 0.001 0.003 -0.000 0.001 -0.003 0.000 -0.005 0.007 0.000 0.005 -0.003 0.000 0.000 -0.001 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985820 Edisp (eV): -12.54289 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.14898 1156.14898 1156.14898 Ewald -5300.85555 -8095.19103 -7586.26041 0.00000 0.00000 390.51687 Hartree 5856.96470 3987.34024 4237.83431 0.00001 -0.00000 341.40730 E(xc) -2509.62778 -2514.64826 -2512.36892 0.00016 0.00002 0.83262 Local -8824.36650 -4353.28337 -4991.64418 0.00168 0.00002 -744.84571 n-local -687.44150 -696.85605 -692.98458 -0.01328 -0.00007 -2.63658 augment 156.77595 168.52960 159.83039 -0.00045 0.00010 1.92668 Kinetic 10167.83801 10363.48355 10244.72650 0.06417 0.00349 12.08038 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.44394 -14.29208 -13.85334 -0.00000 0.00000 0.45911 ------------------------------------------------------------------------------------- Total 1.99238 1.23160 1.42876 0.00000 0.00000 -0.25933 in kB 2.13733 1.32120 1.53270 0.00000 0.00000 -0.27820 external pressure = 1.66 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.52 direct lattice vectors reciprocal lattice vectors 19.642652920 0.000000000 -0.164548385 0.050949541 -0.062231691 0.004765474 9.821326460 8.034491614 -0.082274193 0.000000000 0.124463382 0.000000000 -0.885847729 0.000000000 9.470942954 0.000885199 0.000000000 0.105668903 length of vectors 19.643342126 12.689297773 9.512280832 0.080568907 0.124463382 0.105672611 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.139E+03 0.927E-08 0.626E+02 0.138E+03 -.138E-11 -.630E+02 0.105E+01 0.000E+00 0.365E+00 -.218E-02 0.936E-07 -.206E-02 0.139E+03 -.927E-08 -.626E+02 -.138E+03 0.442E-12 0.630E+02 -.105E+01 0.000E+00 -.365E+00 0.218E-02 -.936E-07 0.206E-02 -.143E+03 -.468E-06 0.829E+02 0.142E+03 0.178E-10 -.826E+02 0.691E+00 0.000E+00 -.276E+00 0.641E-02 0.278E-07 -.396E-02 0.143E+03 0.468E-06 -.829E+02 -.142E+03 -.176E-10 0.826E+02 -.691E+00 0.000E+00 0.276E+00 -.641E-02 -.278E-07 0.396E-02 -.257E+02 -.734E+02 -.719E+02 0.252E+02 0.728E+02 0.723E+02 0.461E+00 0.568E+00 -.266E+00 0.197E-03 -.196E-02 -.206E-02 0.257E+02 -.734E+02 0.719E+02 -.252E+02 0.728E+02 -.723E+02 -.461E+00 0.568E+00 0.266E+00 -.197E-03 -.196E-02 0.206E-02 0.257E+02 0.734E+02 0.719E+02 -.252E+02 -.728E+02 -.723E+02 -.461E+00 -.568E+00 0.266E+00 -.197E-03 0.196E-02 0.206E-02 -.257E+02 0.734E+02 -.719E+02 0.252E+02 -.728E+02 0.723E+02 0.461E+00 -.568E+00 -.266E+00 0.197E-03 0.196E-02 -.206E-02 -.575E-12 0.270E-13 -.223E-11 -.199E-12 -.483E-12 0.523E-12 0.103E-23 0.000E+00 0.000E+00 -.296E-13 0.360E-12 -.104E-11 0.393E-13 0.227E-13 -.447E-14 0.188E-13 -.554E-13 -.298E-13 0.559E-24 0.000E+00 0.000E+00 0.228E-12 0.652E-12 -.927E-12 -.242E-13 -.352E-13 0.568E-14 -.592E-13 0.105E-13 0.332E-13 0.931E-24 0.000E+00 -.414E-24 0.445E-12 0.433E-12 0.251E-12 -.525E-12 -.483E-12 0.196E-11 0.121E-12 0.653E-13 0.509E-13 -.982E-24 0.000E+00 0.000E+00 0.217E-12 -.718E-12 0.680E-13 0.351E+01 0.107E+01 0.253E+01 -.347E+01 -.744E+00 -.281E+01 -.418E-01 -.320E+00 0.362E+00 -.976E-04 0.102E-02 0.814E-03 -.351E+01 0.107E+01 -.253E+01 0.347E+01 -.744E+00 0.281E+01 0.418E-01 -.320E+00 -.362E+00 0.976E-04 0.102E-02 -.814E-03 -.351E+01 -.107E+01 -.253E+01 0.347E+01 0.744E+00 0.281E+01 0.418E-01 0.320E+00 -.362E+00 0.976E-04 -.102E-02 -.814E-03 0.351E+01 -.107E+01 0.253E+01 -.347E+01 0.744E+00 -.281E+01 -.418E-01 0.320E+00 0.362E+00 -.976E-04 -.102E-02 0.814E-03 -.528E+02 0.119E+01 -.792E+01 0.517E+02 -.353E+01 0.781E+01 0.116E+01 0.239E+01 0.769E-01 0.975E-03 -.102E-02 -.315E-03 0.528E+02 0.119E+01 0.792E+01 -.517E+02 -.353E+01 -.781E+01 -.116E+01 0.239E+01 -.769E-01 -.975E-03 -.102E-02 0.315E-03 0.528E+02 -.119E+01 0.792E+01 -.517E+02 0.353E+01 -.781E+01 -.116E+01 -.239E+01 -.769E-01 -.975E-03 0.102E-02 0.315E-03 -.528E+02 -.119E+01 -.792E+01 0.517E+02 0.353E+01 0.781E+01 0.116E+01 -.239E+01 0.769E-01 0.975E-03 0.102E-02 -.315E-03 0.525E+02 -.838E+01 0.529E+00 -.549E+02 0.979E+01 -.423E-01 0.249E+01 -.152E+01 -.432E+00 -.378E-02 0.509E-02 -.513E-03 -.525E+02 -.838E+01 -.529E+00 0.549E+02 0.979E+01 0.423E-01 -.249E+01 -.152E+01 0.432E+00 0.378E-02 0.509E-02 0.513E-03 -.525E+02 0.838E+01 -.529E+00 0.549E+02 -.979E+01 0.423E-01 -.249E+01 0.152E+01 0.432E+00 0.378E-02 -.509E-02 0.513E-03 0.525E+02 0.838E+01 0.529E+00 -.549E+02 -.979E+01 -.423E-01 0.249E+01 0.152E+01 -.432E+00 -.378E-02 -.509E-02 -.513E-03 -.678E+01 -.285E-05 -.511E+02 0.644E+01 0.618E-11 0.514E+02 0.323E+00 0.000E+00 -.327E+00 0.368E-02 0.651E-07 0.404E-03 0.678E+01 0.285E-05 0.511E+02 -.644E+01 -.623E-11 -.514E+02 -.323E+00 0.000E+00 0.327E+00 -.368E-02 -.651E-07 -.404E-03 0.102E+02 0.634E-06 0.455E+02 -.103E+02 0.579E-11 -.460E+02 0.294E-01 0.000E+00 0.491E+00 0.493E-02 -.444E-07 -.255E-02 -.102E+02 -.634E-06 -.455E+02 0.103E+02 -.563E-11 0.460E+02 -.294E-01 0.000E+00 -.491E+00 -.493E-02 0.444E-07 0.255E-02 0.205E+02 -.803E+02 0.333E+02 -.208E+02 0.805E+02 -.338E+02 0.250E+00 -.160E+00 0.412E+00 0.117E-02 -.213E-02 0.149E-02 -.205E+02 -.803E+02 -.333E+02 0.208E+02 0.805E+02 0.338E+02 -.250E+00 -.160E+00 -.412E+00 -.117E-02 -.213E-02 -.149E-02 -.205E+02 0.803E+02 -.333E+02 0.208E+02 -.805E+02 0.338E+02 -.250E+00 0.160E+00 -.412E+00 -.117E-02 0.213E-02 -.149E-02 0.205E+02 0.803E+02 0.333E+02 -.208E+02 -.805E+02 -.338E+02 0.250E+00 0.160E+00 0.412E+00 0.117E-02 0.213E-02 0.149E-02 0.236E+02 -.215E+03 0.109E+03 -.349E+02 0.250E+03 -.130E+03 0.115E+02 -.347E+02 0.210E+02 0.193E-02 0.324E-02 0.176E-03 -.236E+02 -.215E+03 -.109E+03 0.349E+02 0.250E+03 0.130E+03 -.115E+02 -.347E+02 -.210E+02 -.193E-02 0.324E-02 -.176E-03 -.236E+02 0.215E+03 -.109E+03 0.349E+02 -.250E+03 0.130E+03 -.115E+02 0.347E+02 -.210E+02 -.193E-02 -.324E-02 -.176E-03 0.236E+02 0.215E+03 0.109E+03 -.349E+02 -.250E+03 -.130E+03 0.115E+02 0.347E+02 0.210E+02 0.193E-02 -.324E-02 0.176E-03 0.127E+02 0.223E+03 0.109E+03 -.215E+02 -.260E+03 -.132E+03 0.886E+01 0.370E+02 0.229E+02 0.111E-02 0.155E-02 0.374E-02 -.127E+02 0.223E+03 -.109E+03 0.215E+02 -.260E+03 0.132E+03 -.886E+01 0.370E+02 -.229E+02 -.111E-02 0.155E-02 -.374E-02 -.127E+02 -.223E+03 -.109E+03 0.215E+02 0.260E+03 0.132E+03 -.886E+01 -.370E+02 -.229E+02 -.111E-02 -.155E-02 -.374E-02 0.127E+02 -.223E+03 0.109E+03 -.215E+02 0.260E+03 -.132E+03 0.886E+01 -.370E+02 0.229E+02 0.111E-02 -.155E-02 0.374E-02 0.335E+02 0.205E+02 -.235E+03 -.469E+02 -.229E+02 0.275E+03 0.135E+02 0.244E+01 -.408E+02 0.124E-02 0.131E-02 -.337E-02 -.335E+02 0.205E+02 0.235E+03 0.469E+02 -.229E+02 -.275E+03 -.135E+02 0.244E+01 0.408E+02 -.124E-02 0.131E-02 0.337E-02 -.335E+02 -.205E+02 0.235E+03 0.469E+02 0.229E+02 -.275E+03 -.135E+02 -.244E+01 0.408E+02 -.124E-02 -.131E-02 0.337E-02 0.335E+02 -.205E+02 -.235E+03 -.469E+02 0.229E+02 0.275E+03 0.135E+02 -.244E+01 -.408E+02 0.124E-02 -.131E-02 -.337E-02 -.965E+01 -.201E+03 0.982E+02 0.112E+01 0.235E+03 -.115E+03 0.861E+01 -.340E+02 0.166E+02 0.729E-03 -.202E-02 -.141E-02 0.965E+01 -.201E+03 -.982E+02 -.112E+01 0.235E+03 0.115E+03 -.861E+01 -.340E+02 -.166E+02 -.729E-03 -.202E-02 0.141E-02 0.965E+01 0.201E+03 -.982E+02 -.112E+01 -.235E+03 0.115E+03 -.861E+01 0.340E+02 -.166E+02 -.729E-03 0.202E-02 0.141E-02 -.965E+01 0.201E+03 0.982E+02 0.112E+01 -.235E+03 -.115E+03 0.861E+01 0.340E+02 0.166E+02 0.729E-03 0.202E-02 -.141E-02 0.101E+02 0.189E+03 0.102E+03 -.191E+02 -.222E+03 -.118E+03 0.904E+01 0.327E+02 0.155E+02 0.122E-02 0.300E-02 -.255E-02 -.101E+02 0.189E+03 -.102E+03 0.191E+02 -.222E+03 0.118E+03 -.904E+01 0.327E+02 -.155E+02 -.122E-02 0.300E-02 0.255E-02 -.101E+02 -.189E+03 -.102E+03 0.191E+02 0.222E+03 0.118E+03 -.904E+01 -.327E+02 -.155E+02 -.122E-02 -.300E-02 0.255E-02 0.101E+02 -.189E+03 0.102E+03 -.191E+02 0.222E+03 -.118E+03 0.904E+01 -.327E+02 0.155E+02 0.122E-02 -.300E-02 -.255E-02 0.244E+02 -.263E+02 -.206E+03 -.362E+02 0.297E+02 0.245E+03 0.118E+02 -.346E+01 -.382E+02 0.221E-02 0.131E-02 -.123E-03 -.244E+02 -.263E+02 0.206E+03 0.362E+02 0.297E+02 -.245E+03 -.118E+02 -.346E+01 0.382E+02 -.221E-02 0.131E-02 0.123E-03 -.244E+02 0.263E+02 0.206E+03 0.362E+02 -.297E+02 -.245E+03 -.118E+02 0.346E+01 0.382E+02 -.221E-02 -.131E-02 0.123E-03 0.244E+02 0.263E+02 -.206E+03 -.362E+02 -.297E+02 0.245E+03 0.118E+02 0.346E+01 -.382E+02 0.221E-02 -.131E-02 -.123E-03 -.245E+03 -.512E+02 -.851E+01 0.285E+03 0.583E+02 0.122E+02 -.402E+02 -.707E+01 -.368E+01 0.270E-02 -.156E-02 -.128E-02 0.245E+03 -.512E+02 0.851E+01 -.285E+03 0.583E+02 -.122E+02 0.402E+02 -.707E+01 0.368E+01 -.270E-02 -.156E-02 0.128E-02 0.245E+03 0.512E+02 0.851E+01 -.285E+03 -.583E+02 -.122E+02 0.402E+02 0.707E+01 0.368E+01 -.270E-02 0.156E-02 0.128E-02 -.245E+03 0.512E+02 -.851E+01 0.285E+03 -.583E+02 0.122E+02 -.402E+02 0.707E+01 -.368E+01 0.270E-02 0.156E-02 -.128E-02 -.276E+03 0.122E+02 0.119E+02 0.324E+03 -.136E+02 -.121E+02 -.472E+02 0.140E+01 0.245E+00 0.534E-03 0.399E-02 0.264E-03 0.276E+03 0.122E+02 -.119E+02 -.324E+03 -.136E+02 0.121E+02 0.472E+02 0.140E+01 -.245E+00 -.533E-03 0.399E-02 -.264E-03 0.276E+03 -.122E+02 -.119E+02 -.324E+03 0.136E+02 0.121E+02 0.472E+02 -.140E+01 -.245E+00 -.534E-03 -.399E-02 -.264E-03 -.276E+03 -.122E+02 0.119E+02 0.324E+03 0.136E+02 -.121E+02 -.472E+02 -.140E+01 0.245E+00 0.533E-03 -.399E-02 0.264E-03 0.137E+02 -.347E-05 -.108E+03 -.404E+02 0.161E-11 0.823E+02 0.266E+02 0.000E+00 0.256E+02 0.823E-02 0.482E-07 -.636E-02 -.137E+02 0.347E-05 0.108E+03 0.404E+02 -.158E-11 -.823E+02 -.266E+02 0.000E+00 -.256E+02 -.823E-02 -.482E-07 0.636E-02 0.654E+01 -.125E-04 -.110E+03 -.130E+02 0.675E-11 0.769E+02 0.641E+01 0.000E+00 0.328E+02 0.699E-02 0.118E-06 -.521E-02 -.654E+01 0.125E-04 0.110E+03 0.130E+02 -.676E-11 -.769E+02 -.641E+01 0.000E+00 -.328E+02 -.699E-02 -.118E-06 0.521E-02 0.216E+02 0.575E+02 -.804E+01 -.253E+02 -.234E+02 0.492E+00 0.368E+01 -.340E+02 0.754E+01 0.204E-02 -.444E-03 -.189E-02 -.216E+02 0.575E+02 0.804E+01 0.253E+02 -.234E+02 -.492E+00 -.368E+01 -.340E+02 -.754E+01 -.204E-02 -.444E-03 0.189E-02 -.216E+02 -.575E+02 0.804E+01 0.253E+02 0.234E+02 -.492E+00 -.368E+01 0.340E+02 -.754E+01 -.204E-02 0.444E-03 0.189E-02 0.216E+02 -.575E+02 -.804E+01 -.253E+02 0.234E+02 0.492E+00 0.368E+01 0.340E+02 0.754E+01 0.204E-02 0.444E-03 -.189E-02 0.156E+02 -.104E+03 0.162E+03 -.480E+02 0.945E+02 -.185E+03 0.324E+02 0.932E+01 0.228E+02 0.335E-02 0.832E-03 0.470E-02 -.156E+02 -.104E+03 -.162E+03 0.480E+02 0.945E+02 0.185E+03 -.324E+02 0.932E+01 -.228E+02 -.335E-02 0.832E-03 -.470E-02 -.156E+02 0.104E+03 -.162E+03 0.480E+02 -.945E+02 0.185E+03 -.324E+02 -.932E+01 -.228E+02 -.335E-02 -.832E-03 -.470E-02 0.156E+02 0.104E+03 0.162E+03 -.480E+02 -.945E+02 -.185E+03 0.324E+02 -.932E+01 0.228E+02 0.335E-02 -.832E-03 0.470E-02 -.129E+02 0.659E+02 0.111E+03 -.752E+01 -.358E+02 -.124E+03 0.204E+02 -.300E+02 0.132E+02 0.309E-02 0.350E-02 -.291E-02 0.129E+02 0.659E+02 -.111E+03 0.752E+01 -.358E+02 0.124E+03 -.204E+02 -.300E+02 -.132E+02 -.309E-02 0.350E-02 0.291E-02 0.129E+02 -.659E+02 -.111E+03 0.752E+01 0.358E+02 0.124E+03 -.204E+02 0.300E+02 -.132E+02 -.309E-02 -.350E-02 0.291E-02 -.129E+02 -.659E+02 0.111E+03 -.752E+01 0.358E+02 -.124E+03 0.204E+02 0.300E+02 0.132E+02 0.309E-02 -.350E-02 -.291E-02 -.221E+02 0.289E+02 -.324E+02 0.416E+02 -.591E+01 0.459E+02 -.195E+02 -.230E+02 -.135E+02 0.330E-02 0.355E-02 0.983E-03 0.221E+02 0.289E+02 0.324E+02 -.416E+02 -.591E+01 -.459E+02 0.195E+02 -.230E+02 0.135E+02 -.330E-02 0.355E-02 -.983E-03 0.221E+02 -.289E+02 0.324E+02 -.416E+02 0.591E+01 -.459E+02 0.195E+02 0.230E+02 0.135E+02 -.330E-02 -.355E-02 -.983E-03 -.221E+02 -.289E+02 -.324E+02 0.416E+02 0.591E+01 0.459E+02 -.195E+02 0.230E+02 -.135E+02 0.330E-02 -.355E-02 0.983E-03 0.347E+02 0.173E-04 -.585E+02 -.621E+02 -.312E-11 0.355E+02 0.273E+02 0.000E+00 0.231E+02 0.221E-02 0.607E-08 0.787E-04 -.347E+02 -.173E-04 0.585E+02 0.621E+02 0.357E-11 -.355E+02 -.273E+02 0.000E+00 -.231E+02 -.221E-02 -.607E-08 -.787E-04 -.731E+02 -.366E-05 -.755E+01 0.809E+02 0.487E-12 0.627E+01 -.771E+01 0.000E+00 0.134E+01 0.507E-03 -.122E-07 0.193E-04 0.731E+02 0.366E-05 0.755E+01 -.809E+02 -.490E-12 -.627E+01 0.771E+01 0.000E+00 -.134E+01 -.507E-03 0.122E-07 -.193E-04 0.179E+01 0.947E-06 -.961E+02 -.228E+01 0.240E-12 0.104E+03 0.442E+00 0.000E+00 -.819E+01 0.373E-03 -.101E-07 0.630E-03 -.179E+01 -.947E-06 0.961E+02 0.228E+01 -.223E-12 -.104E+03 -.442E+00 0.000E+00 0.819E+01 -.373E-03 0.101E-07 -.630E-03 -.536E+02 -.532E-05 -.333E+02 0.603E+02 0.123E-12 0.358E+02 -.676E+01 0.000E+00 -.240E+01 0.395E-03 0.244E-07 -.477E-03 0.536E+02 0.532E-05 0.333E+02 -.603E+02 -.235E-12 -.358E+02 0.676E+01 0.000E+00 0.240E+01 -.395E-03 -.244E-07 0.477E-03 0.446E+02 -.106E-05 -.930E+02 -.494E+02 0.131E-11 0.100E+03 0.465E+01 0.000E+00 -.699E+01 -.128E-03 -.643E-08 -.546E-05 -.446E+02 0.106E-05 0.930E+02 0.494E+02 -.152E-11 -.100E+03 -.465E+01 0.000E+00 0.699E+01 0.128E-03 0.643E-08 0.546E-05 -.356E+02 0.316E+02 -.473E+02 0.400E+02 -.339E+02 0.524E+02 -.439E+01 0.227E+01 -.503E+01 0.316E-03 0.167E-03 -.515E-04 0.356E+02 0.316E+02 0.473E+02 -.400E+02 -.339E+02 -.524E+02 0.439E+01 0.227E+01 0.503E+01 -.316E-03 0.167E-03 0.516E-04 0.356E+02 -.316E+02 0.473E+02 -.400E+02 0.339E+02 -.524E+02 0.439E+01 -.227E+01 0.503E+01 -.316E-03 -.167E-03 0.515E-04 -.356E+02 -.316E+02 -.473E+02 0.400E+02 0.339E+02 0.524E+02 -.439E+01 -.227E+01 -.503E+01 0.316E-03 -.167E-03 -.516E-04 0.428E+02 0.662E+02 0.215E+02 -.474E+02 -.724E+02 -.239E+02 0.450E+01 0.608E+01 0.238E+01 0.577E-03 0.600E-03 -.305E-04 -.428E+02 0.662E+02 -.215E+02 0.474E+02 -.724E+02 0.239E+02 -.450E+01 0.608E+01 -.238E+01 -.577E-03 0.600E-03 0.305E-04 -.428E+02 -.662E+02 -.215E+02 0.474E+02 0.724E+02 0.239E+02 -.450E+01 -.608E+01 -.238E+01 -.577E-03 -.600E-03 0.305E-04 0.428E+02 -.662E+02 0.215E+02 -.474E+02 0.724E+02 -.239E+02 0.450E+01 -.608E+01 0.238E+01 0.577E-03 -.600E-03 -.305E-04 -.663E+02 -.191E+02 0.390E+02 0.735E+02 0.190E+02 -.417E+02 -.726E+01 0.144E+00 0.257E+01 0.708E-03 -.648E-04 0.458E-03 0.663E+02 -.191E+02 -.390E+02 -.735E+02 0.190E+02 0.417E+02 0.726E+01 0.144E+00 -.257E+01 -.708E-03 -.648E-04 -.458E-03 0.663E+02 0.191E+02 -.390E+02 -.735E+02 -.190E+02 0.417E+02 0.726E+01 -.144E+00 -.257E+01 -.708E-03 0.648E-04 -.458E-03 -.663E+02 0.191E+02 0.390E+02 0.735E+02 -.190E+02 -.417E+02 -.726E+01 -.144E+00 0.257E+01 0.708E-03 0.648E-04 0.458E-03 -.956E+01 -.478E+02 -.244E+02 0.986E+01 0.517E+02 0.313E+02 -.302E+00 -.394E+01 -.690E+01 0.408E-03 -.413E-03 0.647E-03 0.956E+01 -.478E+02 0.244E+02 -.986E+01 0.517E+02 -.313E+02 0.302E+00 -.394E+01 0.690E+01 -.408E-03 -.413E-03 -.647E-03 0.956E+01 0.478E+02 0.244E+02 -.986E+01 -.517E+02 -.313E+02 0.302E+00 0.394E+01 0.690E+01 -.408E-03 0.413E-03 -.647E-03 -.956E+01 0.478E+02 -.244E+02 0.986E+01 -.517E+02 0.313E+02 -.302E+00 0.394E+01 -.690E+01 0.408E-03 0.413E-03 0.647E-03 -.629E+02 0.396E+02 0.449E+02 0.696E+02 -.425E+02 -.488E+02 -.663E+01 0.294E+01 0.382E+01 0.572E-03 0.762E-03 -.138E-03 0.629E+02 0.396E+02 -.449E+02 -.696E+02 -.425E+02 0.488E+02 0.663E+01 0.294E+01 -.382E+01 -.572E-03 0.762E-03 0.138E-03 0.629E+02 -.396E+02 -.449E+02 -.696E+02 0.425E+02 0.488E+02 0.663E+01 -.294E+01 -.382E+01 -.572E-03 -.762E-03 0.138E-03 -.629E+02 -.396E+02 0.449E+02 0.696E+02 0.425E+02 -.488E+02 -.663E+01 -.294E+01 0.382E+01 0.572E-03 -.762E-03 -.138E-03 0.962E+01 0.562E+02 -.263E+02 -.118E+02 -.617E+02 0.323E+02 0.219E+01 0.539E+01 -.593E+01 0.387E-03 0.832E-03 -.410E-03 -.962E+01 0.562E+02 0.263E+02 0.118E+02 -.617E+02 -.323E+02 -.219E+01 0.539E+01 0.593E+01 -.387E-03 0.832E-03 0.410E-03 -.962E+01 -.562E+02 0.263E+02 0.118E+02 0.617E+02 -.323E+02 -.219E+01 -.539E+01 0.593E+01 -.387E-03 -.832E-03 0.410E-03 0.962E+01 -.562E+02 -.263E+02 -.118E+02 0.617E+02 0.323E+02 0.219E+01 -.539E+01 -.593E+01 0.387E-03 -.832E-03 -.410E-03 -.642E+01 0.795E+02 -.275E+01 0.743E+01 -.873E+02 0.207E+01 -.100E+01 0.770E+01 0.669E+00 0.600E-03 0.823E-03 0.297E-03 0.642E+01 0.795E+02 0.275E+01 -.743E+01 -.873E+02 -.207E+01 0.100E+01 0.770E+01 -.669E+00 -.600E-03 0.823E-03 -.297E-03 0.642E+01 -.795E+02 0.275E+01 -.743E+01 0.873E+02 -.207E+01 0.100E+01 -.770E+01 -.669E+00 -.600E-03 -.823E-03 -.297E-03 -.642E+01 -.795E+02 -.275E+01 0.743E+01 0.873E+02 0.207E+01 -.100E+01 -.770E+01 0.669E+00 0.600E-03 -.823E-03 0.297E-03 0.427E+02 -.957E+01 0.198E+02 -.494E+02 0.112E+02 -.236E+02 0.660E+01 -.156E+01 0.383E+01 0.611E-03 0.669E-03 0.388E-03 -.427E+02 -.957E+01 -.198E+02 0.494E+02 0.112E+02 0.236E+02 -.660E+01 -.156E+01 -.383E+01 -.611E-03 0.669E-03 -.388E-03 -.427E+02 0.957E+01 -.198E+02 0.494E+02 -.112E+02 0.236E+02 -.660E+01 0.156E+01 -.383E+01 -.611E-03 -.669E-03 -.388E-03 0.427E+02 0.957E+01 0.198E+02 -.494E+02 -.112E+02 -.236E+02 0.660E+01 0.156E+01 0.383E+01 0.611E-03 -.669E-03 0.388E-03 -.582E+02 0.572E-05 0.130E+02 0.653E+02 -.986E-12 -.153E+02 -.707E+01 0.000E+00 0.231E+01 -.433E-03 0.959E-08 0.444E-04 0.582E+02 -.572E-05 -.130E+02 -.653E+02 0.995E-12 0.153E+02 0.707E+01 0.000E+00 -.231E+01 0.433E-03 -.959E-08 -.444E-04 0.146E+02 0.670E-06 -.805E+02 -.152E+02 0.637E-13 0.887E+02 0.527E+00 0.000E+00 -.812E+01 0.314E-03 0.150E-07 -.357E-04 -.146E+02 -.670E-06 0.805E+02 0.152E+02 0.111E-12 -.887E+02 -.527E+00 0.000E+00 0.812E+01 -.314E-03 -.150E-07 0.357E-04 ----------------------------------------------------------------------------------------------- -.733E-10 -.970E-10 0.859E-10 0.277E-12 -.147E-12 -.256E-12 -.151E-13 -.124E-13 -.178E-13 0.852E-11 -.818E-11 -.511E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24771 0.00000 3.88528 0.064701 0.000000 -0.006085 5.50910 0.00000 5.42112 -0.064701 0.000000 0.006085 2.91035 0.00000 8.69808 0.007725 0.000000 -0.025068 15.84646 0.00000 0.60831 -0.007725 0.000000 0.025068 22.72386 4.97549 7.78702 -0.025192 -0.000269 0.016900 15.67560 4.97549 1.35483 0.025192 -0.000269 -0.016900 5.85428 3.05900 1.43710 0.025192 0.000269 -0.016900 12.90253 3.05900 7.86929 -0.025192 0.000269 0.016900 9.37840 0.00000 4.65320 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.46774 4.01725 4.69433 -0.000000 0.000000 0.000000 14.28907 4.01725 4.61206 -0.000000 0.000000 0.000000 19.42542 4.00126 2.18812 0.001972 -0.015115 0.079925 18.97404 4.00126 6.95372 -0.001972 -0.015115 -0.079925 9.15271 4.03323 7.03600 -0.001972 0.015115 -0.079925 9.60410 4.03323 2.27040 0.001972 0.015115 0.079925 21.08402 5.30028 4.71185 0.024446 0.045180 -0.017405 17.31544 5.30028 4.42999 -0.024446 0.045180 0.017405 7.49411 2.73422 4.51227 -0.024446 -0.045180 0.017405 11.26269 2.73422 4.79413 0.024446 -0.045180 -0.017405 16.83082 2.71775 9.17349 0.155905 -0.120566 0.055235 21.56864 2.71775 -0.03164 -0.155905 -0.120566 -0.055235 11.74731 5.31674 0.05063 -0.155905 0.120566 -0.055235 7.00949 5.31674 9.25576 0.155905 0.120566 0.055235 3.90950 0.00000 2.49732 -0.011652 0.000000 -0.027202 14.84731 0.00000 6.80908 0.011652 0.000000 0.027202 2.12667 0.00000 5.56461 -0.001611 0.000000 0.003092 16.63013 0.00000 3.74179 0.001611 0.000000 -0.003092 23.11286 6.25308 1.11498 -0.003786 -0.011473 -0.000253 15.28660 6.25308 8.02686 0.003786 -0.011473 0.000253 5.46528 1.78141 8.10914 0.003786 0.011473 0.000253 13.29153 1.78141 1.19726 -0.003786 0.011473 -0.000253 20.18932 3.79641 8.55310 0.051222 0.018609 0.004081 18.21014 3.79641 0.58874 -0.051222 0.018609 -0.004081 8.38881 4.23808 0.67102 -0.051222 -0.018609 -0.004081 10.36799 4.23808 8.63538 0.051222 -0.018609 0.004081 20.68321 4.20284 3.82013 0.003669 -0.039031 -0.044230 17.71625 4.20284 5.32172 -0.003669 -0.039031 0.044230 7.89492 3.83165 5.40399 -0.003669 0.039031 0.044230 10.86188 3.83165 3.90240 0.003669 0.039031 -0.044230 20.52085 5.09363 6.06152 -0.004202 0.035758 0.069567 17.87861 5.09363 3.08033 0.004202 0.035758 -0.069567 8.05728 2.94086 3.16260 0.004202 -0.035758 -0.069567 10.69952 2.94086 6.14379 -0.004202 -0.035758 0.069567 20.62558 6.61598 4.14576 0.030877 -0.021906 0.030773 17.77388 6.61598 4.99608 -0.030877 -0.021906 -0.030773 7.95255 1.41851 5.07836 -0.030877 0.021906 -0.030773 10.80426 1.41851 4.22804 0.030877 0.021906 0.030773 20.16507 1.38862 8.95231 0.035523 0.109099 -0.029500 18.23439 1.38862 0.18954 -0.035523 0.109099 0.029500 8.41306 6.64588 0.27181 -0.035523 -0.109099 0.029500 10.34375 6.64588 9.03458 0.035523 -0.109099 -0.029500 21.05709 2.96023 1.35377 -0.000193 0.003665 -0.000134 17.34237 2.96023 7.78808 0.000193 0.003665 0.000134 7.52104 5.07426 7.87035 0.000193 -0.003665 0.000134 11.23576 5.07426 1.43604 -0.000193 -0.003665 -0.000134 22.57179 5.39055 4.80709 0.012509 -0.001731 0.010454 15.82767 5.39055 4.33476 -0.012509 -0.001731 -0.010454 6.00634 2.64394 4.41703 -0.012509 0.001731 -0.010454 12.75046 2.64394 4.88937 0.012509 0.001731 0.010454 3.39460 2.67179 0.11921 0.037646 0.025177 0.019286 15.36220 2.67179 9.18719 -0.037646 0.025177 -0.019286 25.18353 5.36270 9.10491 -0.037646 -0.025177 -0.019286 13.21593 5.36270 0.03693 0.037646 -0.025177 0.019286 0.82802 0.00000 2.12765 -0.184732 0.000000 0.017115 17.92878 0.00000 7.17874 0.184732 0.000000 -0.017115 9.87911 0.00000 6.63564 0.023416 0.000000 -0.049841 8.87770 0.00000 2.67076 -0.023416 0.000000 0.049841 3.54962 2.79871 6.11036 -0.027970 0.025843 -0.048070 15.20718 2.79871 3.19604 0.027970 0.025843 0.048070 25.02851 5.23578 3.11376 0.027970 -0.025843 0.048070 13.37095 5.23578 6.02808 -0.027970 -0.025843 -0.048070 20.11976 5.81934 1.50053 0.067669 0.058519 -0.023100 18.27970 5.81934 7.64131 -0.067669 0.058519 0.023100 8.45837 2.21515 7.72359 -0.067669 -0.058519 0.023100 10.29843 2.21515 1.58281 0.067669 -0.058519 -0.023100 19.50133 2.15908 6.15982 -0.060813 0.080910 -0.043085 18.89813 2.15908 2.98202 0.060813 0.080910 0.043085 9.07680 5.87541 3.06430 0.060813 -0.080910 0.043085 9.68000 5.87541 6.24210 -0.060813 -0.080910 -0.043085 3.56342 2.97649 3.19335 -0.008524 0.022746 -0.015737 15.19338 2.97649 6.11304 0.008524 0.022746 0.015737 25.01471 5.05800 6.03077 0.008524 -0.022746 0.015737 13.38475 5.05800 3.11108 -0.008524 -0.022746 -0.015737 12.10525 0.00000 7.90356 0.021582 0.000000 0.043423 6.65155 0.00000 1.40284 -0.021582 0.000000 -0.043423 1.80448 0.00000 1.97196 0.049750 0.000000 0.006266 16.95232 0.00000 7.33443 -0.049750 0.000000 -0.006266 0.77975 0.00000 3.10713 -0.059329 0.000000 -0.057816 17.97705 0.00000 6.19927 0.059329 0.000000 0.057816 10.81877 0.00000 6.98656 -0.056139 0.000000 0.083403 7.93803 0.00000 2.31983 0.056139 0.000000 -0.083403 9.34307 0.00000 7.44755 -0.043805 0.000000 -0.063286 9.41373 0.00000 1.85885 0.043805 0.000000 0.063286 4.16911 2.45002 6.82112 0.060125 -0.014486 0.022216 14.58770 2.45002 2.48527 -0.060125 -0.014486 -0.022216 24.40902 5.58447 2.40300 -0.060125 0.014486 -0.022216 13.99043 5.58447 6.73885 0.060125 0.014486 0.022216 3.00379 2.03062 5.82535 -0.022598 -0.074175 -0.023406 15.75301 2.03062 3.48104 0.022598 -0.074175 0.023406 25.57434 6.00387 3.39877 0.022598 0.074175 0.023406 12.82512 6.00387 5.74308 -0.022598 0.074175 -0.023406 21.06232 5.80535 1.19268 -0.035761 -0.023013 -0.080134 17.33714 5.80535 7.94917 0.035761 -0.023013 0.080134 7.51581 2.22914 8.03145 0.035761 0.023013 0.080134 11.24099 2.22914 1.27495 -0.035761 0.023013 -0.080134 20.17977 6.30574 2.35638 0.009851 -0.014274 0.030840 18.21969 6.30574 6.78547 -0.009851 -0.014274 -0.030840 8.39836 1.72875 6.86774 -0.009851 0.014274 -0.030840 10.35844 1.72875 2.43865 0.009851 0.014274 0.030840 20.29878 1.79801 5.72331 0.023126 0.023905 -0.040607 18.10068 1.79801 3.41853 -0.023126 0.023905 0.040607 8.27935 6.23648 3.50081 -0.023126 -0.023905 0.040607 10.47745 6.23648 5.80559 0.023126 -0.023905 -0.040607 19.26520 1.51216 6.85199 -0.010629 -0.059941 0.080991 19.13426 1.51216 2.28985 0.010629 -0.059941 -0.080991 9.31294 6.52233 2.37213 0.010629 0.059941 -0.080991 9.44387 6.52233 6.93427 -0.010629 0.059941 0.080991 3.68260 2.00085 3.10235 0.027099 -0.047331 0.009296 15.07421 2.00085 6.20404 -0.027099 -0.047331 -0.009296 24.89553 6.03364 6.12177 -0.027099 0.047331 -0.009296 13.50393 6.03364 3.02008 0.027099 0.047331 0.009296 22.36549 3.16025 2.53707 -0.017091 0.041977 0.017395 16.03397 3.16025 6.60478 0.017091 0.041977 -0.017395 6.21264 4.87424 6.68705 0.017091 -0.041977 -0.017395 12.54416 4.87424 2.61935 -0.017091 -0.041977 0.017395 13.05720 0.00000 7.62238 0.043134 0.000000 -0.010618 5.69961 0.00000 1.68402 -0.043134 0.000000 0.010618 12.06635 0.00000 8.88374 -0.007518 0.000000 0.012158 6.69046 0.00000 0.42265 0.007518 0.000000 -0.012158 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5724466562 eV energy without entropy= -688.5724466562 energy(sigma->0) = -688.57244666 d Force = 0.8275204E-03[-0.159E-03, 0.181E-02] d Energy = 0.9149028E-03-0.874E-04 d Force =-0.1534569E+01[-0.153E+01,-0.154E+01] d Ewald =-0.1546225E+01 0.117E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1019625E-01 (-0.3994662E+00) number of electron 559.9999992 magnetization augmentation part 35.1766011 magnetization free energy = -0.676039755217E+03 energy without entropy= -0.676039755217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5735814E-02 (-0.8461241E-02) number of electron 559.9999992 magnetization augmentation part 35.1545018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9988 0.9988 free energy = -0.676045491031E+03 energy without entropy= -0.676045491031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6199549E-03 (-0.1974161E-03) number of electron 559.9999992 magnetization augmentation part 35.1508299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4012 1.0501 1.7523 free energy = -0.676044871076E+03 energy without entropy= -0.676044871076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.8460389E-04 (-0.1074801E-03) number of electron 559.9999992 magnetization augmentation part 35.1537419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 2.1173 1.0257 1.0257 free energy = -0.676044786472E+03 energy without entropy= -0.676044786472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) :-0.5900074E-06 (-0.1751067E-04) number of electron 559.9999992 magnetization augmentation part 35.1549551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 2.3310 1.1382 1.1382 0.8579 free energy = -0.676044787062E+03 energy without entropy= -0.676044787062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.1624583E-05 (-0.2883872E-05) number of electron 559.9999992 magnetization augmentation part 35.1549551 magnetization free energy = -0.676044785438E+03 energy without entropy= -0.676044785438E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3202 2 -35.3202 3 -35.0589 4 -35.0589 5 -34.8605 6 -34.8605 7 -34.8605 8 -34.8605 9 -38.8766 10 -39.4620 11 -38.8376 12 -38.8376 13 -38.7945 14 -38.7945 15 -38.7945 16 -38.7945 17 -94.9522 18 -94.9521 19 -94.9522 20 -94.9521 21 -94.7489 22 -94.7489 23 -94.7489 24 -94.7489 25 -93.8312 26 -93.8312 27 -93.5140 28 -93.5140 29 -93.1688 30 -93.1688 31 -93.1688 32 -93.1688 33 -74.3114 34 -74.3114 35 -74.3114 36 -74.3114 37 -74.4111 38 -74.4111 39 -74.4111 40 -74.4111 41 -74.4648 42 -74.4648 43 -74.4648 44 -74.4648 45 -74.6355 46 -74.6355 47 -74.6355 48 -74.6355 49 -74.4647 50 -74.4647 51 -74.4647 52 -74.4647 53 -74.4115 54 -74.4115 55 -74.4115 56 -74.4115 57 -74.5409 58 -74.5409 59 -74.5409 60 -74.5409 61 -74.0840 62 -74.0840 63 -74.0840 64 -74.0840 65 -75.4799 66 -75.4799 67 -74.7376 68 -74.7376 69 -75.0737 70 -75.0737 71 -75.0737 72 -75.0737 73 -74.6025 74 -74.6025 75 -74.6025 76 -74.6025 77 -75.0439 78 -75.0439 79 -75.0439 80 -75.0439 81 -74.9169 82 -74.9169 83 -74.9169 84 -74.9169 85 -74.9370 86 -74.9370 87 -38.8435 88 -38.8435 89 -39.2318 90 -39.2318 91 -37.8308 92 -37.8308 93 -38.8211 94 -38.8211 95 -38.1665 96 -38.1665 97 -38.1665 98 -38.1665 99 -38.7039 100 -38.7040 101 -38.7039 102 -38.7040 103 -37.9706 104 -37.9706 105 -37.9706 106 -37.9706 107 -38.2844 108 -38.2844 109 -38.2844 110 -38.2844 111 -38.6953 112 -38.6953 113 -38.6953 114 -38.6953 115 -38.7784 116 -38.7785 117 -38.7784 118 -38.7785 119 -38.4764 120 -38.4764 121 -38.4764 122 -38.4764 123 -38.1571 124 -38.1571 125 -38.1571 126 -38.1571 127 -38.4129 128 -38.4129 129 -38.6008 130 -38.6008 E-fermi : -0.1399 XC(G=0): -8.6414 alpha+bet : -7.8830 Fermi energy: -0.1398514907 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0442 2.00000 2 -28.0442 2.00000 3 -27.7964 2.00000 4 -27.7963 2.00000 5 -27.5958 2.00000 6 -27.5957 2.00000 7 -27.5894 2.00000 8 -27.5893 2.00000 9 -23.4126 2.00000 10 -23.4033 2.00000 11 -23.3427 2.00000 12 -23.3399 2.00000 13 -23.1828 2.00000 14 -23.1745 2.00000 15 -23.1196 2.00000 16 -23.1131 2.00000 17 -20.2263 2.00000 18 -20.2121 2.00000 19 -19.8333 2.00000 20 -19.8142 2.00000 21 -19.7996 2.00000 22 -19.7990 2.00000 23 -19.7941 2.00000 24 -19.7673 2.00000 25 -19.7237 2.00000 26 -19.7181 2.00000 27 -19.6975 2.00000 28 -19.6912 2.00000 29 -19.6211 2.00000 30 -19.6179 2.00000 31 -19.5646 2.00000 32 -19.5576 2.00000 33 -19.5027 2.00000 34 -19.4874 2.00000 35 -19.4603 2.00000 36 -19.4174 2.00000 37 -19.2659 2.00000 38 -19.2205 2.00000 39 -19.2122 2.00000 40 -19.1839 2.00000 41 -19.1741 2.00000 42 -19.1717 2.00000 43 -19.1257 2.00000 44 -19.1187 2.00000 45 -19.1164 2.00000 46 -19.1158 2.00000 47 -19.0644 2.00000 48 -19.0539 2.00000 49 -19.0429 2.00000 50 -19.0210 2.00000 51 -18.9866 2.00000 52 -18.9825 2.00000 53 -18.9675 2.00000 54 -18.9551 2.00000 55 -18.9362 2.00000 56 -18.9171 2.00000 57 -18.9063 2.00000 58 -18.9018 2.00000 59 -18.8871 2.00000 60 -18.8548 2.00000 61 -18.8240 2.00000 62 -18.7945 2.00000 63 -13.5164 2.00000 64 -13.5147 2.00000 65 -13.0603 2.00000 66 -13.0600 2.00000 67 -12.9371 2.00000 68 -12.9349 2.00000 69 -12.8019 2.00000 70 -12.8000 2.00000 71 -11.5715 2.00000 72 -11.5712 2.00000 73 -11.5416 2.00000 74 -11.5395 2.00000 75 -11.5212 2.00000 76 -11.5211 2.00000 77 -11.3398 2.00000 78 -11.3393 2.00000 79 -11.2960 2.00000 80 -11.2920 2.00000 81 -11.2853 2.00000 82 -11.2841 2.00000 83 -11.1841 2.00000 84 -11.1760 2.00000 85 -11.1464 2.00000 86 -11.1393 2.00000 87 -11.1135 2.00000 88 -11.1112 2.00000 89 -11.0942 2.00000 90 -11.0928 2.00000 91 -11.0903 2.00000 92 -11.0903 2.00000 93 -11.0761 2.00000 94 -11.0758 2.00000 95 -9.4795 2.00000 96 -9.2968 2.00000 97 -9.2515 2.00000 98 -9.1687 2.00000 99 -9.0688 2.00000 100 -8.8794 2.00000 101 -8.8512 2.00000 102 -8.7104 2.00000 103 -8.1091 2.00000 104 -8.0650 2.00000 105 -7.7761 2.00000 106 -7.7231 2.00000 107 -7.6998 2.00000 108 -7.6844 2.00000 109 -7.6734 2.00000 110 -7.6314 2.00000 111 -7.5999 2.00000 112 -7.5372 2.00000 113 -7.5314 2.00000 114 -7.5132 2.00000 115 -7.4952 2.00000 116 -7.4699 2.00000 117 -7.4409 2.00000 118 -7.4070 2.00000 119 -7.3509 2.00000 120 -7.3404 2.00000 121 -7.2445 2.00000 122 -7.1776 2.00000 123 -7.0721 2.00000 124 -6.9981 2.00000 125 -6.9967 2.00000 126 -6.9566 2.00000 127 -6.9492 2.00000 128 -6.8723 2.00000 129 -6.8084 2.00000 130 -6.7374 2.00000 131 -6.6145 2.00000 132 -6.6119 2.00000 133 -6.6094 2.00000 134 -6.5849 2.00000 135 -6.5221 2.00000 136 -6.4897 2.00000 137 -6.4339 2.00000 138 -6.3766 2.00000 139 -6.3446 2.00000 140 -6.2562 2.00000 141 -6.2390 2.00000 142 -6.2047 2.00000 143 -6.1177 2.00000 144 -6.1086 2.00000 145 -6.0052 2.00000 146 -5.9831 2.00000 147 -5.8043 2.00000 148 -5.7627 2.00000 149 -5.3850 2.00000 150 -5.3180 2.00000 151 -5.2877 2.00000 152 -5.2568 2.00000 153 -5.2472 2.00000 154 -5.1693 2.00000 155 -4.9679 2.00000 156 -4.8799 2.00000 157 -4.8617 2.00000 158 -4.6860 2.00000 159 -4.6524 2.00000 160 -4.6247 2.00000 161 -4.5688 2.00000 162 -4.4440 2.00000 163 -4.4338 2.00000 164 -4.3926 2.00000 165 -4.2841 2.00000 166 -4.2799 2.00000 167 -4.0986 2.00000 168 -4.0751 2.00000 169 -3.7761 2.00000 170 -3.6608 2.00000 171 -3.6439 2.00000 172 -3.6402 2.00000 173 -3.5288 2.00000 174 -3.5099 2.00000 175 -3.5047 2.00000 176 -3.4648 2.00000 177 -3.4623 2.00000 178 -3.4395 2.00000 179 -3.4117 2.00000 180 -3.3892 2.00000 181 -3.3885 2.00000 182 -3.3306 2.00000 183 -3.2781 2.00000 184 -3.2582 2.00000 185 -3.2401 2.00000 186 -3.2240 2.00000 187 -3.1876 2.00000 188 -3.1241 2.00000 189 -3.1074 2.00000 190 -3.0799 2.00000 191 -3.0469 2.00000 192 -3.0094 2.00000 193 -2.9797 2.00000 194 -2.9669 2.00000 195 -2.9525 2.00000 196 -2.8944 2.00000 197 -2.8642 2.00000 198 -2.8515 2.00000 199 -2.8101 2.00000 200 -2.7723 2.00000 201 -2.7606 2.00000 202 -2.6710 2.00000 203 -2.6257 2.00000 204 -2.6125 2.00000 205 -2.6044 2.00000 206 -2.5676 2.00000 207 -2.5470 2.00000 208 -2.5028 2.00000 209 -2.4567 2.00000 210 -2.4087 2.00000 211 -2.3730 2.00000 212 -2.3248 2.00000 213 -2.3020 2.00000 214 -2.2554 2.00000 215 -2.1478 2.00000 216 -2.1340 2.00000 217 -2.0615 2.00000 218 -2.0483 2.00000 219 -2.0129 2.00000 220 -1.9438 2.00000 221 -1.8947 2.00000 222 -1.8874 2.00000 223 -1.8089 2.00000 224 -1.8007 2.00000 225 -1.7979 2.00000 226 -1.7885 2.00000 227 -1.7558 2.00000 228 -1.7284 2.00000 229 -1.6744 2.00000 230 -1.6459 2.00000 231 -1.6049 2.00000 232 -1.6037 2.00000 233 -1.5644 2.00000 234 -1.5466 2.00000 235 -1.4960 2.00000 236 -1.4956 2.00000 237 -1.3630 2.00000 238 -1.3592 2.00000 239 -1.3501 2.00000 240 -1.3223 2.00000 241 -1.2753 2.00000 242 -1.2519 2.00000 243 -1.2490 2.00000 244 -1.2447 2.00000 245 -1.2033 2.00000 246 -1.1528 2.00000 247 -1.1464 2.00000 248 -1.1337 2.00000 249 -1.1016 2.00000 250 -1.0811 2.00000 251 -1.0692 2.00000 252 -1.0235 2.00000 253 -1.0097 2.00000 254 -0.9901 2.00000 255 -0.9773 2.00000 256 -0.9767 2.00000 257 -0.9607 2.00000 258 -0.9455 2.00000 259 -0.9208 2.00000 260 -0.9061 2.00000 261 -0.8865 2.00000 262 -0.8863 2.00000 263 -0.8669 2.00000 264 -0.8387 2.00000 265 -0.8243 2.00000 266 -0.8235 2.00000 267 -0.8120 2.00000 268 -0.8064 2.00000 269 -0.7818 2.00000 270 -0.7609 2.00000 271 -0.7320 2.00000 272 -0.7280 2.00000 273 -0.7009 2.00000 274 -0.6992 2.00000 275 -0.6123 2.00000 276 -0.6103 2.00000 277 -0.6036 2.00000 278 -0.5874 2.00000 279 -0.4333 2.00000 280 -0.4131 2.00000 281 4.6123 0.00000 282 5.7281 0.00000 283 5.8771 0.00000 284 6.3062 0.00000 285 6.5149 0.00000 286 6.5298 0.00000 287 6.5532 0.00000 288 6.7172 0.00000 289 6.7504 0.00000 290 6.8143 0.00000 291 7.0397 0.00000 292 7.0771 0.00000 293 7.0898 0.00000 294 7.1670 0.00000 295 7.2610 0.00000 296 7.2756 0.00000 297 7.3863 0.00000 298 7.4334 0.00000 299 7.4563 0.00000 300 7.5556 0.00000 301 7.6862 0.00000 302 7.7087 0.00000 303 7.7135 0.00000 304 7.7386 0.00000 305 7.8110 0.00000 306 7.8388 0.00000 307 7.8654 0.00000 308 7.8696 0.00000 309 7.8992 0.00000 310 7.9975 0.00000 311 8.0068 0.00000 312 8.0088 0.00000 313 8.0153 0.00000 314 8.1128 0.00000 315 8.1394 0.00000 316 8.1650 0.00000 317 8.1947 0.00000 318 8.1989 0.00000 319 8.2194 0.00000 320 8.2471 0.00000 321 8.2718 0.00000 322 8.2914 0.00000 323 8.3156 0.00000 324 8.3482 0.00000 325 8.4317 0.00000 326 8.4471 0.00000 327 8.5341 0.00000 328 8.5437 0.00000 329 8.5568 0.00000 330 8.6242 0.00000 331 8.6498 0.00000 332 8.6684 0.00000 333 8.6932 0.00000 334 8.6966 0.00000 335 8.7547 0.00000 336 8.7762 0.00000 337 8.7766 0.00000 338 8.8090 0.00000 339 8.8252 0.00000 340 8.8263 0.00000 341 8.9039 0.00000 342 8.9218 0.00000 343 8.9221 0.00000 344 9.0325 0.00000 345 9.0365 0.00000 346 9.0372 0.00000 347 9.0464 0.00000 348 9.0630 0.00000 349 9.0930 0.00000 350 9.1843 0.00000 351 9.2031 0.00000 352 9.2228 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0442 2.00000 2 -28.0442 2.00000 3 -27.7964 2.00000 4 -27.7963 2.00000 5 -27.5957 2.00000 6 -27.5957 2.00000 7 -27.5893 2.00000 8 -27.5893 2.00000 9 -23.4118 2.00000 10 -23.4041 2.00000 11 -23.3435 2.00000 12 -23.3391 2.00000 13 -23.1833 2.00000 14 -23.1740 2.00000 15 -23.1191 2.00000 16 -23.1136 2.00000 17 -20.2263 2.00000 18 -20.2120 2.00000 19 -19.8318 2.00000 20 -19.8151 2.00000 21 -19.8021 2.00000 22 -19.8013 2.00000 23 -19.7893 2.00000 24 -19.7669 2.00000 25 -19.7280 2.00000 26 -19.7133 2.00000 27 -19.6958 2.00000 28 -19.6932 2.00000 29 -19.6212 2.00000 30 -19.6202 2.00000 31 -19.5612 2.00000 32 -19.5604 2.00000 33 -19.5023 2.00000 34 -19.4879 2.00000 35 -19.4590 2.00000 36 -19.4182 2.00000 37 -19.2607 2.00000 38 -19.2263 2.00000 39 -19.2124 2.00000 40 -19.1851 2.00000 41 -19.1783 2.00000 42 -19.1667 2.00000 43 -19.1285 2.00000 44 -19.1209 2.00000 45 -19.1115 2.00000 46 -19.1112 2.00000 47 -19.0714 2.00000 48 -19.0617 2.00000 49 -19.0310 2.00000 50 -19.0126 2.00000 51 -18.9901 2.00000 52 -18.9882 2.00000 53 -18.9681 2.00000 54 -18.9533 2.00000 55 -18.9376 2.00000 56 -18.9168 2.00000 57 -18.9048 2.00000 58 -18.9028 2.00000 59 -18.8862 2.00000 60 -18.8551 2.00000 61 -18.8245 2.00000 62 -18.7943 2.00000 63 -13.5157 2.00000 64 -13.5154 2.00000 65 -13.0604 2.00000 66 -13.0598 2.00000 67 -12.9363 2.00000 68 -12.9357 2.00000 69 -12.8011 2.00000 70 -12.8006 2.00000 71 -11.5717 2.00000 72 -11.5711 2.00000 73 -11.5410 2.00000 74 -11.5401 2.00000 75 -11.5212 2.00000 76 -11.5211 2.00000 77 -11.3395 2.00000 78 -11.3395 2.00000 79 -11.2949 2.00000 80 -11.2939 2.00000 81 -11.2850 2.00000 82 -11.2843 2.00000 83 -11.1805 2.00000 84 -11.1802 2.00000 85 -11.1425 2.00000 86 -11.1425 2.00000 87 -11.1124 2.00000 88 -11.1123 2.00000 89 -11.0938 2.00000 90 -11.0931 2.00000 91 -11.0907 2.00000 92 -11.0903 2.00000 93 -11.0761 2.00000 94 -11.0760 2.00000 95 -9.4504 2.00000 96 -9.3718 2.00000 97 -9.2221 2.00000 98 -9.1334 2.00000 99 -9.0568 2.00000 100 -8.9304 2.00000 101 -8.8255 2.00000 102 -8.7200 2.00000 103 -8.1088 2.00000 104 -8.0660 2.00000 105 -7.7680 2.00000 106 -7.7356 2.00000 107 -7.6956 2.00000 108 -7.6829 2.00000 109 -7.6671 2.00000 110 -7.6467 2.00000 111 -7.5726 2.00000 112 -7.5663 2.00000 113 -7.5231 2.00000 114 -7.5165 2.00000 115 -7.4704 2.00000 116 -7.4682 2.00000 117 -7.4122 2.00000 118 -7.4096 2.00000 119 -7.3683 2.00000 120 -7.3511 2.00000 121 -7.1806 2.00000 122 -7.1572 2.00000 123 -7.1214 2.00000 124 -7.0901 2.00000 125 -7.0132 2.00000 126 -7.0004 2.00000 127 -6.9383 2.00000 128 -6.8526 2.00000 129 -6.7263 2.00000 130 -6.7143 2.00000 131 -6.6650 2.00000 132 -6.6390 2.00000 133 -6.5720 2.00000 134 -6.5321 2.00000 135 -6.5240 2.00000 136 -6.4872 2.00000 137 -6.4593 2.00000 138 -6.4174 2.00000 139 -6.3171 2.00000 140 -6.2825 2.00000 141 -6.2249 2.00000 142 -6.2074 2.00000 143 -6.1115 2.00000 144 -6.1103 2.00000 145 -6.0084 2.00000 146 -5.9767 2.00000 147 -5.7993 2.00000 148 -5.7697 2.00000 149 -5.3674 2.00000 150 -5.3348 2.00000 151 -5.2794 2.00000 152 -5.2727 2.00000 153 -5.2469 2.00000 154 -5.1738 2.00000 155 -4.9271 2.00000 156 -4.9181 2.00000 157 -4.7978 2.00000 158 -4.7507 2.00000 159 -4.6398 2.00000 160 -4.6375 2.00000 161 -4.5190 2.00000 162 -4.4652 2.00000 163 -4.4370 2.00000 164 -4.4020 2.00000 165 -4.2958 2.00000 166 -4.2766 2.00000 167 -4.1045 2.00000 168 -4.0688 2.00000 169 -3.7924 2.00000 170 -3.6723 2.00000 171 -3.6276 2.00000 172 -3.6186 2.00000 173 -3.5427 2.00000 174 -3.5168 2.00000 175 -3.4946 2.00000 176 -3.4818 2.00000 177 -3.4597 2.00000 178 -3.4576 2.00000 179 -3.4223 2.00000 180 -3.4014 2.00000 181 -3.3750 2.00000 182 -3.3390 2.00000 183 -3.2668 2.00000 184 -3.2473 2.00000 185 -3.2138 2.00000 186 -3.2064 2.00000 187 -3.1796 2.00000 188 -3.1246 2.00000 189 -3.1139 2.00000 190 -3.0961 2.00000 191 -3.0307 2.00000 192 -3.0138 2.00000 193 -2.9784 2.00000 194 -2.9519 2.00000 195 -2.9430 2.00000 196 -2.9139 2.00000 197 -2.8891 2.00000 198 -2.8779 2.00000 199 -2.8256 2.00000 200 -2.7643 2.00000 201 -2.7037 2.00000 202 -2.6825 2.00000 203 -2.6146 2.00000 204 -2.6137 2.00000 205 -2.5929 2.00000 206 -2.5831 2.00000 207 -2.5243 2.00000 208 -2.5094 2.00000 209 -2.4542 2.00000 210 -2.4186 2.00000 211 -2.3546 2.00000 212 -2.3514 2.00000 213 -2.2767 2.00000 214 -2.2679 2.00000 215 -2.1353 2.00000 216 -2.1241 2.00000 217 -2.0854 2.00000 218 -2.0645 2.00000 219 -2.0024 2.00000 220 -1.9611 2.00000 221 -1.9103 2.00000 222 -1.9037 2.00000 223 -1.8282 2.00000 224 -1.8099 2.00000 225 -1.7626 2.00000 226 -1.7515 2.00000 227 -1.7460 2.00000 228 -1.6931 2.00000 229 -1.6837 2.00000 230 -1.6694 2.00000 231 -1.6331 2.00000 232 -1.5899 2.00000 233 -1.5664 2.00000 234 -1.5200 2.00000 235 -1.5105 2.00000 236 -1.4869 2.00000 237 -1.3788 2.00000 238 -1.3433 2.00000 239 -1.3321 2.00000 240 -1.3192 2.00000 241 -1.2859 2.00000 242 -1.2667 2.00000 243 -1.2612 2.00000 244 -1.2520 2.00000 245 -1.2118 2.00000 246 -1.1527 2.00000 247 -1.1395 2.00000 248 -1.1226 2.00000 249 -1.0925 2.00000 250 -1.0838 2.00000 251 -1.0604 2.00000 252 -1.0512 2.00000 253 -1.0269 2.00000 254 -1.0102 2.00000 255 -0.9790 2.00000 256 -0.9633 2.00000 257 -0.9440 2.00000 258 -0.9323 2.00000 259 -0.9180 2.00000 260 -0.8911 2.00000 261 -0.8894 2.00000 262 -0.8853 2.00000 263 -0.8615 2.00000 264 -0.8375 2.00000 265 -0.8357 2.00000 266 -0.8091 2.00000 267 -0.8087 2.00000 268 -0.8024 2.00000 269 -0.7786 2.00000 270 -0.7679 2.00000 271 -0.7422 2.00000 272 -0.7378 2.00000 273 -0.7195 2.00000 274 -0.6988 2.00000 275 -0.6416 2.00000 276 -0.6129 2.00000 277 -0.6061 2.00000 278 -0.5349 2.00000 279 -0.4386 2.00000 280 -0.4266 2.00000 281 4.9255 0.00000 282 5.1703 0.00000 283 6.0290 0.00000 284 6.1950 0.00000 285 6.4253 0.00000 286 6.5803 0.00000 287 6.5870 0.00000 288 6.6698 0.00000 289 6.8664 0.00000 290 6.9068 0.00000 291 7.0661 0.00000 292 7.0951 0.00000 293 7.2327 0.00000 294 7.2562 0.00000 295 7.2872 0.00000 296 7.3426 0.00000 297 7.3762 0.00000 298 7.4687 0.00000 299 7.4731 0.00000 300 7.5398 0.00000 301 7.6332 0.00000 302 7.6475 0.00000 303 7.6813 0.00000 304 7.7163 0.00000 305 7.7450 0.00000 306 7.7981 0.00000 307 7.8668 0.00000 308 7.8979 0.00000 309 7.9347 0.00000 310 7.9714 0.00000 311 7.9742 0.00000 312 8.0082 0.00000 313 8.0224 0.00000 314 8.0732 0.00000 315 8.0861 0.00000 316 8.1536 0.00000 317 8.1616 0.00000 318 8.1811 0.00000 319 8.2287 0.00000 320 8.2512 0.00000 321 8.2986 0.00000 322 8.3042 0.00000 323 8.3999 0.00000 324 8.4005 0.00000 325 8.4047 0.00000 326 8.4547 0.00000 327 8.4611 0.00000 328 8.4929 0.00000 329 8.5498 0.00000 330 8.5554 0.00000 331 8.5869 0.00000 332 8.6244 0.00000 333 8.6686 0.00000 334 8.6750 0.00000 335 8.7386 0.00000 336 8.7445 0.00000 337 8.7691 0.00000 338 8.8263 0.00000 339 8.8656 0.00000 340 8.8868 0.00000 341 8.9300 0.00000 342 8.9372 0.00000 343 8.9900 0.00000 344 8.9960 0.00000 345 9.0134 0.00000 346 9.0248 0.00000 347 9.0992 0.00000 348 9.1159 0.00000 349 9.1574 0.00000 350 9.1744 0.00000 351 9.1816 0.00000 352 9.2193 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0442 2.00000 2 -28.0442 2.00000 3 -27.7964 2.00000 4 -27.7963 2.00000 5 -27.5958 2.00000 6 -27.5957 2.00000 7 -27.5894 2.00000 8 -27.5893 2.00000 9 -23.4110 2.00000 10 -23.4050 2.00000 11 -23.3445 2.00000 12 -23.3382 2.00000 13 -23.1838 2.00000 14 -23.1735 2.00000 15 -23.1186 2.00000 16 -23.1142 2.00000 17 -20.2264 2.00000 18 -20.2120 2.00000 19 -19.8295 2.00000 20 -19.8138 2.00000 21 -19.8059 2.00000 22 -19.8017 2.00000 23 -19.7860 2.00000 24 -19.7708 2.00000 25 -19.7320 2.00000 26 -19.7046 2.00000 27 -19.6984 2.00000 28 -19.6939 2.00000 29 -19.6262 2.00000 30 -19.6171 2.00000 31 -19.5611 2.00000 32 -19.5604 2.00000 33 -19.5018 2.00000 34 -19.4886 2.00000 35 -19.4582 2.00000 36 -19.4182 2.00000 37 -19.2557 2.00000 38 -19.2302 2.00000 39 -19.2132 2.00000 40 -19.1865 2.00000 41 -19.1863 2.00000 42 -19.1594 2.00000 43 -19.1259 2.00000 44 -19.1231 2.00000 45 -19.1143 2.00000 46 -19.1088 2.00000 47 -19.0789 2.00000 48 -19.0421 2.00000 49 -19.0411 2.00000 50 -19.0073 2.00000 51 -18.9982 2.00000 52 -18.9878 2.00000 53 -18.9686 2.00000 54 -18.9515 2.00000 55 -18.9375 2.00000 56 -18.9161 2.00000 57 -18.9045 2.00000 58 -18.9039 2.00000 59 -18.8856 2.00000 60 -18.8556 2.00000 61 -18.8250 2.00000 62 -18.7940 2.00000 63 -13.5161 2.00000 64 -13.5150 2.00000 65 -13.0609 2.00000 66 -13.0594 2.00000 67 -12.9365 2.00000 68 -12.9354 2.00000 69 -12.8023 2.00000 70 -12.7993 2.00000 71 -11.5720 2.00000 72 -11.5710 2.00000 73 -11.5407 2.00000 74 -11.5404 2.00000 75 -11.5213 2.00000 76 -11.5210 2.00000 77 -11.3397 2.00000 78 -11.3393 2.00000 79 -11.2950 2.00000 80 -11.2935 2.00000 81 -11.2852 2.00000 82 -11.2848 2.00000 83 -11.1845 2.00000 84 -11.1753 2.00000 85 -11.1459 2.00000 86 -11.1406 2.00000 87 -11.1139 2.00000 88 -11.1107 2.00000 89 -11.0947 2.00000 90 -11.0920 2.00000 91 -11.0913 2.00000 92 -11.0898 2.00000 93 -11.0761 2.00000 94 -11.0760 2.00000 95 -9.4823 2.00000 96 -9.2845 2.00000 97 -9.2340 2.00000 98 -9.1387 2.00000 99 -9.0953 2.00000 100 -8.9215 2.00000 101 -8.8974 2.00000 102 -8.6484 2.00000 103 -8.1084 2.00000 104 -8.0701 2.00000 105 -7.7604 2.00000 106 -7.7403 2.00000 107 -7.7101 2.00000 108 -7.6912 2.00000 109 -7.6532 2.00000 110 -7.6347 2.00000 111 -7.6203 2.00000 112 -7.5345 2.00000 113 -7.5267 2.00000 114 -7.5037 2.00000 115 -7.4589 2.00000 116 -7.4534 2.00000 117 -7.4461 2.00000 118 -7.3936 2.00000 119 -7.3631 2.00000 120 -7.3551 2.00000 121 -7.2237 2.00000 122 -7.1662 2.00000 123 -7.1115 2.00000 124 -7.0394 2.00000 125 -7.0297 2.00000 126 -6.9744 2.00000 127 -6.9512 2.00000 128 -6.8269 2.00000 129 -6.8233 2.00000 130 -6.7468 2.00000 131 -6.6063 2.00000 132 -6.5925 2.00000 133 -6.5752 2.00000 134 -6.5306 2.00000 135 -6.5074 2.00000 136 -6.4937 2.00000 137 -6.4527 2.00000 138 -6.4526 2.00000 139 -6.3405 2.00000 140 -6.2594 2.00000 141 -6.2290 2.00000 142 -6.1978 2.00000 143 -6.1211 2.00000 144 -6.1061 2.00000 145 -6.0152 2.00000 146 -5.9675 2.00000 147 -5.7941 2.00000 148 -5.7765 2.00000 149 -5.3792 2.00000 150 -5.3086 2.00000 151 -5.3028 2.00000 152 -5.2832 2.00000 153 -5.2219 2.00000 154 -5.1755 2.00000 155 -4.9521 2.00000 156 -4.8965 2.00000 157 -4.7849 2.00000 158 -4.7222 2.00000 159 -4.7039 2.00000 160 -4.6034 2.00000 161 -4.5224 2.00000 162 -4.4958 2.00000 163 -4.4162 2.00000 164 -4.3992 2.00000 165 -4.3056 2.00000 166 -4.2781 2.00000 167 -4.1007 2.00000 168 -4.0688 2.00000 169 -3.8043 2.00000 170 -3.6456 2.00000 171 -3.6412 2.00000 172 -3.6320 2.00000 173 -3.5295 2.00000 174 -3.5180 2.00000 175 -3.5034 2.00000 176 -3.4829 2.00000 177 -3.4672 2.00000 178 -3.4275 2.00000 179 -3.4266 2.00000 180 -3.4156 2.00000 181 -3.3870 2.00000 182 -3.3301 2.00000 183 -3.2547 2.00000 184 -3.2521 2.00000 185 -3.2403 2.00000 186 -3.2066 2.00000 187 -3.1514 2.00000 188 -3.1349 2.00000 189 -3.1248 2.00000 190 -3.0782 2.00000 191 -3.0386 2.00000 192 -3.0139 2.00000 193 -2.9803 2.00000 194 -2.9582 2.00000 195 -2.9245 2.00000 196 -2.9139 2.00000 197 -2.8994 2.00000 198 -2.8741 2.00000 199 -2.7788 2.00000 200 -2.7684 2.00000 201 -2.7059 2.00000 202 -2.6496 2.00000 203 -2.6269 2.00000 204 -2.6109 2.00000 205 -2.6011 2.00000 206 -2.5984 2.00000 207 -2.5608 2.00000 208 -2.4808 2.00000 209 -2.4508 2.00000 210 -2.4280 2.00000 211 -2.3916 2.00000 212 -2.3233 2.00000 213 -2.2694 2.00000 214 -2.2573 2.00000 215 -2.1566 2.00000 216 -2.1158 2.00000 217 -2.0721 2.00000 218 -2.0545 2.00000 219 -2.0290 2.00000 220 -1.9712 2.00000 221 -1.8984 2.00000 222 -1.8603 2.00000 223 -1.8392 2.00000 224 -1.8072 2.00000 225 -1.8023 2.00000 226 -1.7587 2.00000 227 -1.7371 2.00000 228 -1.7324 2.00000 229 -1.6851 2.00000 230 -1.6473 2.00000 231 -1.6340 2.00000 232 -1.5700 2.00000 233 -1.5679 2.00000 234 -1.5182 2.00000 235 -1.5140 2.00000 236 -1.4826 2.00000 237 -1.3875 2.00000 238 -1.3357 2.00000 239 -1.3288 2.00000 240 -1.3114 2.00000 241 -1.3056 2.00000 242 -1.2796 2.00000 243 -1.2557 2.00000 244 -1.2416 2.00000 245 -1.2360 2.00000 246 -1.1589 2.00000 247 -1.1332 2.00000 248 -1.1149 2.00000 249 -1.1017 2.00000 250 -1.0818 2.00000 251 -1.0444 2.00000 252 -1.0277 2.00000 253 -1.0172 2.00000 254 -0.9941 2.00000 255 -0.9750 2.00000 256 -0.9683 2.00000 257 -0.9658 2.00000 258 -0.9376 2.00000 259 -0.9057 2.00000 260 -0.8955 2.00000 261 -0.8909 2.00000 262 -0.8798 2.00000 263 -0.8756 2.00000 264 -0.8651 2.00000 265 -0.8439 2.00000 266 -0.8323 2.00000 267 -0.7964 2.00000 268 -0.7940 2.00000 269 -0.7622 2.00000 270 -0.7614 2.00000 271 -0.7448 2.00000 272 -0.7325 2.00000 273 -0.7247 2.00000 274 -0.6999 2.00000 275 -0.6417 2.00000 276 -0.6225 2.00000 277 -0.6061 2.00000 278 -0.5376 2.00000 279 -0.4318 2.00000 280 -0.4218 2.00000 281 5.1019 0.00000 282 5.3367 0.00000 283 5.4482 0.00000 284 6.1012 0.00000 285 6.3952 0.00000 286 6.5696 0.00000 287 6.7378 0.00000 288 6.8754 0.00000 289 6.8911 0.00000 290 6.9124 0.00000 291 7.0995 0.00000 292 7.1238 0.00000 293 7.2942 0.00000 294 7.3086 0.00000 295 7.3285 0.00000 296 7.3628 0.00000 297 7.3720 0.00000 298 7.4658 0.00000 299 7.4894 0.00000 300 7.5011 0.00000 301 7.5353 0.00000 302 7.6381 0.00000 303 7.6977 0.00000 304 7.7415 0.00000 305 7.8005 0.00000 306 7.8245 0.00000 307 7.8347 0.00000 308 7.8703 0.00000 309 7.9348 0.00000 310 7.9497 0.00000 311 7.9683 0.00000 312 7.9933 0.00000 313 8.0083 0.00000 314 8.0215 0.00000 315 8.1151 0.00000 316 8.1196 0.00000 317 8.1831 0.00000 318 8.1991 0.00000 319 8.2389 0.00000 320 8.2564 0.00000 321 8.2820 0.00000 322 8.3295 0.00000 323 8.3574 0.00000 324 8.3960 0.00000 325 8.4239 0.00000 326 8.4298 0.00000 327 8.4652 0.00000 328 8.5465 0.00000 329 8.5563 0.00000 330 8.5752 0.00000 331 8.5928 0.00000 332 8.6163 0.00000 333 8.6535 0.00000 334 8.6583 0.00000 335 8.7112 0.00000 336 8.7128 0.00000 337 8.7945 0.00000 338 8.8012 0.00000 339 8.8128 0.00000 340 8.8441 0.00000 341 8.8481 0.00000 342 8.8585 0.00000 343 8.9465 0.00000 344 8.9579 0.00000 345 8.9877 0.00000 346 9.0086 0.00000 347 9.0159 0.00000 348 9.1662 0.00000 349 9.1745 0.00000 350 9.2006 0.00000 351 9.2058 0.00000 352 9.2306 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0442 2.00000 2 -28.0442 2.00000 3 -27.7964 2.00000 4 -27.7963 2.00000 5 -27.5957 2.00000 6 -27.5957 2.00000 7 -27.5894 2.00000 8 -27.5893 2.00000 9 -23.4122 2.00000 10 -23.4029 2.00000 11 -23.3424 2.00000 12 -23.3398 2.00000 13 -23.1831 2.00000 14 -23.1749 2.00000 15 -23.1198 2.00000 16 -23.1132 2.00000 17 -20.2203 2.00000 18 -20.2183 2.00000 19 -19.8313 2.00000 20 -19.8177 2.00000 21 -19.8110 2.00000 22 -19.8015 2.00000 23 -19.8008 2.00000 24 -19.7468 2.00000 25 -19.7295 2.00000 26 -19.7134 2.00000 27 -19.6970 2.00000 28 -19.6771 2.00000 29 -19.6254 2.00000 30 -19.6181 2.00000 31 -19.5626 2.00000 32 -19.5578 2.00000 33 -19.5093 2.00000 34 -19.4850 2.00000 35 -19.4755 2.00000 36 -19.4018 2.00000 37 -19.2615 2.00000 38 -19.2188 2.00000 39 -19.2145 2.00000 40 -19.1823 2.00000 41 -19.1746 2.00000 42 -19.1724 2.00000 43 -19.1242 2.00000 44 -19.1189 2.00000 45 -19.1167 2.00000 46 -19.1020 2.00000 47 -19.0657 2.00000 48 -19.0654 2.00000 49 -19.0481 2.00000 50 -19.0089 2.00000 51 -19.0074 2.00000 52 -18.9745 2.00000 53 -18.9668 2.00000 54 -18.9531 2.00000 55 -18.9404 2.00000 56 -18.9181 2.00000 57 -18.9056 2.00000 58 -18.9044 2.00000 59 -18.8873 2.00000 60 -18.8536 2.00000 61 -18.8238 2.00000 62 -18.7944 2.00000 63 -13.5191 2.00000 64 -13.5182 2.00000 65 -13.0547 2.00000 66 -13.0538 2.00000 67 -12.9374 2.00000 68 -12.9348 2.00000 69 -12.8025 2.00000 70 -12.7987 2.00000 71 -11.5724 2.00000 72 -11.5715 2.00000 73 -11.5415 2.00000 74 -11.5401 2.00000 75 -11.5247 2.00000 76 -11.5241 2.00000 77 -11.3393 2.00000 78 -11.3389 2.00000 79 -11.2964 2.00000 80 -11.2923 2.00000 81 -11.2854 2.00000 82 -11.2839 2.00000 83 -11.1855 2.00000 84 -11.1768 2.00000 85 -11.1462 2.00000 86 -11.1390 2.00000 87 -11.1139 2.00000 88 -11.1109 2.00000 89 -11.0931 2.00000 90 -11.0928 2.00000 91 -11.0919 2.00000 92 -11.0899 2.00000 93 -11.0762 2.00000 94 -11.0748 2.00000 95 -9.4011 2.00000 96 -9.2523 2.00000 97 -9.2038 2.00000 98 -9.1773 2.00000 99 -9.0000 2.00000 100 -8.9765 2.00000 101 -8.9702 2.00000 102 -8.7843 2.00000 103 -8.0995 2.00000 104 -8.0771 2.00000 105 -7.7860 2.00000 106 -7.7571 2.00000 107 -7.6984 2.00000 108 -7.6963 2.00000 109 -7.6453 2.00000 110 -7.6441 2.00000 111 -7.5763 2.00000 112 -7.5511 2.00000 113 -7.5406 2.00000 114 -7.5124 2.00000 115 -7.4647 2.00000 116 -7.4615 2.00000 117 -7.4333 2.00000 118 -7.4128 2.00000 119 -7.4062 2.00000 120 -7.2928 2.00000 121 -7.2127 2.00000 122 -7.1988 2.00000 123 -7.1436 2.00000 124 -7.0644 2.00000 125 -6.9760 2.00000 126 -6.8967 2.00000 127 -6.8889 2.00000 128 -6.8573 2.00000 129 -6.7666 2.00000 130 -6.6798 2.00000 131 -6.6781 2.00000 132 -6.6156 2.00000 133 -6.5622 2.00000 134 -6.5489 2.00000 135 -6.5443 2.00000 136 -6.4921 2.00000 137 -6.3648 2.00000 138 -6.3529 2.00000 139 -6.3516 2.00000 140 -6.3003 2.00000 141 -6.2928 2.00000 142 -6.1930 2.00000 143 -6.1646 2.00000 144 -6.1449 2.00000 145 -5.9882 2.00000 146 -5.9854 2.00000 147 -5.7965 2.00000 148 -5.7531 2.00000 149 -5.3995 2.00000 150 -5.2925 2.00000 151 -5.2869 2.00000 152 -5.2602 2.00000 153 -5.1877 2.00000 154 -5.1797 2.00000 155 -4.9934 2.00000 156 -4.9022 2.00000 157 -4.8326 2.00000 158 -4.6989 2.00000 159 -4.6332 2.00000 160 -4.6072 2.00000 161 -4.5795 2.00000 162 -4.4447 2.00000 163 -4.4441 2.00000 164 -4.3946 2.00000 165 -4.2391 2.00000 166 -4.1992 2.00000 167 -4.1929 2.00000 168 -4.1672 2.00000 169 -3.7706 2.00000 170 -3.7480 2.00000 171 -3.7049 2.00000 172 -3.6058 2.00000 173 -3.5390 2.00000 174 -3.5380 2.00000 175 -3.4633 2.00000 176 -3.4626 2.00000 177 -3.4294 2.00000 178 -3.4142 2.00000 179 -3.4000 2.00000 180 -3.3757 2.00000 181 -3.2790 2.00000 182 -3.2709 2.00000 183 -3.2296 2.00000 184 -3.2138 2.00000 185 -3.2066 2.00000 186 -3.1597 2.00000 187 -3.1577 2.00000 188 -3.1147 2.00000 189 -3.1033 2.00000 190 -3.0990 2.00000 191 -3.0791 2.00000 192 -3.0415 2.00000 193 -2.9831 2.00000 194 -2.9829 2.00000 195 -2.9512 2.00000 196 -2.8936 2.00000 197 -2.8663 2.00000 198 -2.8621 2.00000 199 -2.8477 2.00000 200 -2.8051 2.00000 201 -2.7348 2.00000 202 -2.6751 2.00000 203 -2.6687 2.00000 204 -2.6636 2.00000 205 -2.6537 2.00000 206 -2.6044 2.00000 207 -2.5773 2.00000 208 -2.5420 2.00000 209 -2.4468 2.00000 210 -2.4362 2.00000 211 -2.3400 2.00000 212 -2.3013 2.00000 213 -2.2637 2.00000 214 -2.2417 2.00000 215 -2.2286 2.00000 216 -2.1589 2.00000 217 -2.0663 2.00000 218 -2.0631 2.00000 219 -1.9834 2.00000 220 -1.9328 2.00000 221 -1.8866 2.00000 222 -1.8237 2.00000 223 -1.8109 2.00000 224 -1.8071 2.00000 225 -1.7727 2.00000 226 -1.7680 2.00000 227 -1.6916 2.00000 228 -1.6666 2.00000 229 -1.6605 2.00000 230 -1.6299 2.00000 231 -1.6285 2.00000 232 -1.6171 2.00000 233 -1.5971 2.00000 234 -1.5865 2.00000 235 -1.5436 2.00000 236 -1.5149 2.00000 237 -1.3542 2.00000 238 -1.3524 2.00000 239 -1.3234 2.00000 240 -1.3014 2.00000 241 -1.2991 2.00000 242 -1.2678 2.00000 243 -1.2523 2.00000 244 -1.2244 2.00000 245 -1.1939 2.00000 246 -1.1523 2.00000 247 -1.1300 2.00000 248 -1.1217 2.00000 249 -1.0974 2.00000 250 -1.0835 2.00000 251 -1.0681 2.00000 252 -1.0332 2.00000 253 -1.0284 2.00000 254 -1.0045 2.00000 255 -0.9967 2.00000 256 -0.9684 2.00000 257 -0.9463 2.00000 258 -0.9309 2.00000 259 -0.9301 2.00000 260 -0.9205 2.00000 261 -0.9126 2.00000 262 -0.8955 2.00000 263 -0.8769 2.00000 264 -0.8670 2.00000 265 -0.8372 2.00000 266 -0.8142 2.00000 267 -0.8077 2.00000 268 -0.8063 2.00000 269 -0.7969 2.00000 270 -0.7877 2.00000 271 -0.7855 2.00000 272 -0.7259 2.00000 273 -0.7155 2.00000 274 -0.6774 2.00000 275 -0.6161 2.00000 276 -0.6122 2.00000 277 -0.5994 2.00000 278 -0.5799 2.00000 279 -0.4367 2.00000 280 -0.4053 2.00000 281 5.1637 0.00000 282 5.4058 0.00000 283 6.1019 0.00000 284 6.1532 0.00000 285 6.1980 0.00000 286 6.3906 0.00000 287 6.7637 0.00000 288 6.7741 0.00000 289 6.8341 0.00000 290 6.9026 0.00000 291 6.9097 0.00000 292 7.0322 0.00000 293 7.0656 0.00000 294 7.1412 0.00000 295 7.1633 0.00000 296 7.2666 0.00000 297 7.3722 0.00000 298 7.3911 0.00000 299 7.4366 0.00000 300 7.6005 0.00000 301 7.6339 0.00000 302 7.6439 0.00000 303 7.6805 0.00000 304 7.7183 0.00000 305 7.7388 0.00000 306 7.7538 0.00000 307 7.7943 0.00000 308 7.8207 0.00000 309 7.9217 0.00000 310 7.9700 0.00000 311 7.9757 0.00000 312 8.0313 0.00000 313 8.0364 0.00000 314 8.0827 0.00000 315 8.0883 0.00000 316 8.1426 0.00000 317 8.1735 0.00000 318 8.2271 0.00000 319 8.2309 0.00000 320 8.2309 0.00000 321 8.2941 0.00000 322 8.3423 0.00000 323 8.4089 0.00000 324 8.4491 0.00000 325 8.4746 0.00000 326 8.5009 0.00000 327 8.5593 0.00000 328 8.5927 0.00000 329 8.6041 0.00000 330 8.6534 0.00000 331 8.6679 0.00000 332 8.7295 0.00000 333 8.7351 0.00000 334 8.8064 0.00000 335 8.8104 0.00000 336 8.8175 0.00000 337 8.8300 0.00000 338 8.8613 0.00000 339 8.8630 0.00000 340 8.9069 0.00000 341 8.9130 0.00000 342 8.9217 0.00000 343 8.9349 0.00000 344 8.9670 0.00000 345 8.9822 0.00000 346 9.0785 0.00000 347 9.1047 0.00000 348 9.1097 0.00000 349 9.1148 0.00000 350 9.1423 0.00000 351 9.1645 0.00000 352 9.2132 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0442 2.00000 2 -28.0442 2.00000 3 -27.7964 2.00000 4 -27.7963 2.00000 5 -27.5957 2.00000 6 -27.5957 2.00000 7 -27.5893 2.00000 8 -27.5893 2.00000 9 -23.4114 2.00000 10 -23.4038 2.00000 11 -23.3434 2.00000 12 -23.3389 2.00000 13 -23.1837 2.00000 14 -23.1744 2.00000 15 -23.1193 2.00000 16 -23.1138 2.00000 17 -20.2204 2.00000 18 -20.2184 2.00000 19 -19.8308 2.00000 20 -19.8180 2.00000 21 -19.8160 2.00000 22 -19.8042 2.00000 23 -19.7891 2.00000 24 -19.7505 2.00000 25 -19.7361 2.00000 26 -19.7063 2.00000 27 -19.6954 2.00000 28 -19.6809 2.00000 29 -19.6227 2.00000 30 -19.6213 2.00000 31 -19.5606 2.00000 32 -19.5603 2.00000 33 -19.5093 2.00000 34 -19.4853 2.00000 35 -19.4742 2.00000 36 -19.4030 2.00000 37 -19.2558 2.00000 38 -19.2259 2.00000 39 -19.2144 2.00000 40 -19.1832 2.00000 41 -19.1785 2.00000 42 -19.1668 2.00000 43 -19.1242 2.00000 44 -19.1215 2.00000 45 -19.1140 2.00000 46 -19.1013 2.00000 47 -19.0729 2.00000 48 -19.0578 2.00000 49 -19.0423 2.00000 50 -19.0273 2.00000 51 -18.9880 2.00000 52 -18.9836 2.00000 53 -18.9673 2.00000 54 -18.9523 2.00000 55 -18.9397 2.00000 56 -18.9183 2.00000 57 -18.9058 2.00000 58 -18.9040 2.00000 59 -18.8861 2.00000 60 -18.8549 2.00000 61 -18.8242 2.00000 62 -18.7942 2.00000 63 -13.5187 2.00000 64 -13.5186 2.00000 65 -13.0545 2.00000 66 -13.0541 2.00000 67 -12.9364 2.00000 68 -12.9358 2.00000 69 -12.8006 2.00000 70 -12.8004 2.00000 71 -11.5723 2.00000 72 -11.5718 2.00000 73 -11.5413 2.00000 74 -11.5404 2.00000 75 -11.5245 2.00000 76 -11.5243 2.00000 77 -11.3391 2.00000 78 -11.3390 2.00000 79 -11.2952 2.00000 80 -11.2942 2.00000 81 -11.2850 2.00000 82 -11.2842 2.00000 83 -11.1816 2.00000 84 -11.1813 2.00000 85 -11.1424 2.00000 86 -11.1424 2.00000 87 -11.1124 2.00000 88 -11.1123 2.00000 89 -11.0933 2.00000 90 -11.0929 2.00000 91 -11.0910 2.00000 92 -11.0908 2.00000 93 -11.0755 2.00000 94 -11.0754 2.00000 95 -9.4030 2.00000 96 -9.2406 2.00000 97 -9.2018 2.00000 98 -9.1793 2.00000 99 -9.0023 2.00000 100 -8.9865 2.00000 101 -8.9724 2.00000 102 -8.7790 2.00000 103 -8.0994 2.00000 104 -8.0772 2.00000 105 -7.7960 2.00000 106 -7.7401 2.00000 107 -7.7032 2.00000 108 -7.6856 2.00000 109 -7.6558 2.00000 110 -7.6363 2.00000 111 -7.6058 2.00000 112 -7.5650 2.00000 113 -7.5356 2.00000 114 -7.4821 2.00000 115 -7.4669 2.00000 116 -7.4612 2.00000 117 -7.4563 2.00000 118 -7.4186 2.00000 119 -7.3568 2.00000 120 -7.2932 2.00000 121 -7.2106 2.00000 122 -7.2042 2.00000 123 -7.1561 2.00000 124 -7.0721 2.00000 125 -6.9844 2.00000 126 -6.9078 2.00000 127 -6.8810 2.00000 128 -6.8504 2.00000 129 -6.7315 2.00000 130 -6.7249 2.00000 131 -6.6690 2.00000 132 -6.6307 2.00000 133 -6.5500 2.00000 134 -6.5391 2.00000 135 -6.5323 2.00000 136 -6.5197 2.00000 137 -6.3709 2.00000 138 -6.3480 2.00000 139 -6.3253 2.00000 140 -6.3093 2.00000 141 -6.2837 2.00000 142 -6.1768 2.00000 143 -6.1764 2.00000 144 -6.1618 2.00000 145 -5.9959 2.00000 146 -5.9736 2.00000 147 -5.7872 2.00000 148 -5.7653 2.00000 149 -5.3682 2.00000 150 -5.3070 2.00000 151 -5.2918 2.00000 152 -5.2417 2.00000 153 -5.2275 2.00000 154 -5.1785 2.00000 155 -4.9531 2.00000 156 -4.9529 2.00000 157 -4.7828 2.00000 158 -4.7373 2.00000 159 -4.6481 2.00000 160 -4.6044 2.00000 161 -4.5222 2.00000 162 -4.4619 2.00000 163 -4.4389 2.00000 164 -4.4251 2.00000 165 -4.2362 2.00000 166 -4.2146 2.00000 167 -4.1971 2.00000 168 -4.1608 2.00000 169 -3.7702 2.00000 170 -3.7495 2.00000 171 -3.6987 2.00000 172 -3.6056 2.00000 173 -3.5594 2.00000 174 -3.5179 2.00000 175 -3.4860 2.00000 176 -3.4373 2.00000 177 -3.4339 2.00000 178 -3.4157 2.00000 179 -3.3904 2.00000 180 -3.3809 2.00000 181 -3.3184 2.00000 182 -3.2322 2.00000 183 -3.2227 2.00000 184 -3.1928 2.00000 185 -3.1920 2.00000 186 -3.1890 2.00000 187 -3.1442 2.00000 188 -3.1439 2.00000 189 -3.1194 2.00000 190 -3.0718 2.00000 191 -3.0621 2.00000 192 -3.0556 2.00000 193 -3.0030 2.00000 194 -2.9282 2.00000 195 -2.9217 2.00000 196 -2.9197 2.00000 197 -2.8772 2.00000 198 -2.8414 2.00000 199 -2.8204 2.00000 200 -2.8174 2.00000 201 -2.7441 2.00000 202 -2.7376 2.00000 203 -2.6687 2.00000 204 -2.6649 2.00000 205 -2.6298 2.00000 206 -2.6166 2.00000 207 -2.5834 2.00000 208 -2.5641 2.00000 209 -2.4266 2.00000 210 -2.3974 2.00000 211 -2.3337 2.00000 212 -2.3315 2.00000 213 -2.2435 2.00000 214 -2.2425 2.00000 215 -2.2396 2.00000 216 -2.1563 2.00000 217 -2.0869 2.00000 218 -2.0589 2.00000 219 -1.9910 2.00000 220 -1.9423 2.00000 221 -1.8760 2.00000 222 -1.8262 2.00000 223 -1.8094 2.00000 224 -1.8045 2.00000 225 -1.7875 2.00000 226 -1.7826 2.00000 227 -1.7100 2.00000 228 -1.6593 2.00000 229 -1.6499 2.00000 230 -1.6369 2.00000 231 -1.6324 2.00000 232 -1.6056 2.00000 233 -1.5997 2.00000 234 -1.5712 2.00000 235 -1.5174 2.00000 236 -1.5098 2.00000 237 -1.3731 2.00000 238 -1.3280 2.00000 239 -1.3215 2.00000 240 -1.3196 2.00000 241 -1.3096 2.00000 242 -1.2690 2.00000 243 -1.2443 2.00000 244 -1.2349 2.00000 245 -1.2169 2.00000 246 -1.1549 2.00000 247 -1.1300 2.00000 248 -1.1160 2.00000 249 -1.0940 2.00000 250 -1.0760 2.00000 251 -1.0667 2.00000 252 -1.0602 2.00000 253 -1.0106 2.00000 254 -0.9960 2.00000 255 -0.9829 2.00000 256 -0.9677 2.00000 257 -0.9491 2.00000 258 -0.9388 2.00000 259 -0.9183 2.00000 260 -0.9084 2.00000 261 -0.8842 2.00000 262 -0.8810 2.00000 263 -0.8788 2.00000 264 -0.8550 2.00000 265 -0.8489 2.00000 266 -0.8346 2.00000 267 -0.8116 2.00000 268 -0.8023 2.00000 269 -0.7917 2.00000 270 -0.7903 2.00000 271 -0.7750 2.00000 272 -0.7671 2.00000 273 -0.7103 2.00000 274 -0.6931 2.00000 275 -0.6391 2.00000 276 -0.6170 2.00000 277 -0.6063 2.00000 278 -0.5296 2.00000 279 -0.4339 2.00000 280 -0.4250 2.00000 281 5.3091 0.00000 282 5.6755 0.00000 283 5.7238 0.00000 284 5.7857 0.00000 285 6.3213 0.00000 286 6.4703 0.00000 287 6.6214 0.00000 288 6.6665 0.00000 289 6.8558 0.00000 290 6.8743 0.00000 291 7.0578 0.00000 292 7.1403 0.00000 293 7.1484 0.00000 294 7.1843 0.00000 295 7.2261 0.00000 296 7.3460 0.00000 297 7.3528 0.00000 298 7.4317 0.00000 299 7.4979 0.00000 300 7.5367 0.00000 301 7.5509 0.00000 302 7.6244 0.00000 303 7.6326 0.00000 304 7.7530 0.00000 305 7.7719 0.00000 306 7.8240 0.00000 307 7.8784 0.00000 308 7.9064 0.00000 309 7.9216 0.00000 310 7.9262 0.00000 311 7.9741 0.00000 312 7.9993 0.00000 313 8.0141 0.00000 314 8.0739 0.00000 315 8.0876 0.00000 316 8.1364 0.00000 317 8.1406 0.00000 318 8.1809 0.00000 319 8.2032 0.00000 320 8.2546 0.00000 321 8.3223 0.00000 322 8.3727 0.00000 323 8.4251 0.00000 324 8.4523 0.00000 325 8.4529 0.00000 326 8.4649 0.00000 327 8.5193 0.00000 328 8.5421 0.00000 329 8.5910 0.00000 330 8.5911 0.00000 331 8.6115 0.00000 332 8.6603 0.00000 333 8.6775 0.00000 334 8.7448 0.00000 335 8.7731 0.00000 336 8.7885 0.00000 337 8.8060 0.00000 338 8.8330 0.00000 339 8.8769 0.00000 340 8.8772 0.00000 341 8.9017 0.00000 342 8.9569 0.00000 343 9.0296 0.00000 344 9.0398 0.00000 345 9.0605 0.00000 346 9.0760 0.00000 347 9.0794 0.00000 348 9.1226 0.00000 349 9.1578 0.00000 350 9.2232 0.00000 351 9.2411 0.00000 352 9.2518 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0442 2.00000 2 -28.0442 2.00000 3 -27.7964 2.00000 4 -27.7963 2.00000 5 -27.5957 2.00000 6 -27.5957 2.00000 7 -27.5894 2.00000 8 -27.5893 2.00000 9 -23.4105 2.00000 10 -23.4046 2.00000 11 -23.3444 2.00000 12 -23.3380 2.00000 13 -23.1842 2.00000 14 -23.1738 2.00000 15 -23.1188 2.00000 16 -23.1144 2.00000 17 -20.2205 2.00000 18 -20.2184 2.00000 19 -19.8258 2.00000 20 -19.8243 2.00000 21 -19.8176 2.00000 22 -19.8035 2.00000 23 -19.7806 2.00000 24 -19.7529 2.00000 25 -19.7451 2.00000 26 -19.6964 2.00000 27 -19.6951 2.00000 28 -19.6863 2.00000 29 -19.6221 2.00000 30 -19.6219 2.00000 31 -19.5634 2.00000 32 -19.5581 2.00000 33 -19.5084 2.00000 34 -19.4850 2.00000 35 -19.4741 2.00000 36 -19.4041 2.00000 37 -19.2491 2.00000 38 -19.2307 2.00000 39 -19.2150 2.00000 40 -19.1872 2.00000 41 -19.1841 2.00000 42 -19.1595 2.00000 43 -19.1239 2.00000 44 -19.1229 2.00000 45 -19.1118 2.00000 46 -19.1008 2.00000 47 -19.0786 2.00000 48 -19.0596 2.00000 49 -19.0331 2.00000 50 -19.0129 2.00000 51 -19.0080 2.00000 52 -18.9792 2.00000 53 -18.9680 2.00000 54 -18.9535 2.00000 55 -18.9402 2.00000 56 -18.9188 2.00000 57 -18.9052 2.00000 58 -18.9034 2.00000 59 -18.8843 2.00000 60 -18.8559 2.00000 61 -18.8246 2.00000 62 -18.7940 2.00000 63 -13.5190 2.00000 64 -13.5183 2.00000 65 -13.0543 2.00000 66 -13.0543 2.00000 67 -12.9368 2.00000 68 -12.9352 2.00000 69 -12.8025 2.00000 70 -12.7985 2.00000 71 -11.5723 2.00000 72 -11.5720 2.00000 73 -11.5423 2.00000 74 -11.5393 2.00000 75 -11.5245 2.00000 76 -11.5243 2.00000 77 -11.3394 2.00000 78 -11.3388 2.00000 79 -11.2954 2.00000 80 -11.2936 2.00000 81 -11.2850 2.00000 82 -11.2849 2.00000 83 -11.1861 2.00000 84 -11.1760 2.00000 85 -11.1457 2.00000 86 -11.1403 2.00000 87 -11.1144 2.00000 88 -11.1104 2.00000 89 -11.0935 2.00000 90 -11.0927 2.00000 91 -11.0923 2.00000 92 -11.0895 2.00000 93 -11.0762 2.00000 94 -11.0747 2.00000 95 -9.4043 2.00000 96 -9.2326 2.00000 97 -9.1972 2.00000 98 -9.1742 2.00000 99 -9.0355 2.00000 100 -8.9804 2.00000 101 -8.9652 2.00000 102 -8.7747 2.00000 103 -8.1003 2.00000 104 -8.0781 2.00000 105 -7.8022 2.00000 106 -7.7170 2.00000 107 -7.7096 2.00000 108 -7.6816 2.00000 109 -7.6565 2.00000 110 -7.6248 2.00000 111 -7.6108 2.00000 112 -7.6075 2.00000 113 -7.4986 2.00000 114 -7.4870 2.00000 115 -7.4827 2.00000 116 -7.4661 2.00000 117 -7.4499 2.00000 118 -7.4240 2.00000 119 -7.3353 2.00000 120 -7.2967 2.00000 121 -7.1932 2.00000 122 -7.1920 2.00000 123 -7.1898 2.00000 124 -7.0868 2.00000 125 -6.9832 2.00000 126 -6.8831 2.00000 127 -6.8689 2.00000 128 -6.8555 2.00000 129 -6.7500 2.00000 130 -6.7266 2.00000 131 -6.6886 2.00000 132 -6.5894 2.00000 133 -6.5874 2.00000 134 -6.5750 2.00000 135 -6.5212 2.00000 136 -6.4932 2.00000 137 -6.3709 2.00000 138 -6.3315 2.00000 139 -6.3205 2.00000 140 -6.3135 2.00000 141 -6.2720 2.00000 142 -6.2116 2.00000 143 -6.1690 2.00000 144 -6.1484 2.00000 145 -6.0110 2.00000 146 -5.9560 2.00000 147 -5.7797 2.00000 148 -5.7784 2.00000 149 -5.3480 2.00000 150 -5.2930 2.00000 151 -5.2886 2.00000 152 -5.2550 2.00000 153 -5.2494 2.00000 154 -5.1700 2.00000 155 -4.9829 2.00000 156 -4.9374 2.00000 157 -4.7986 2.00000 158 -4.7055 2.00000 159 -4.6794 2.00000 160 -4.5774 2.00000 161 -4.4960 2.00000 162 -4.4828 2.00000 163 -4.4588 2.00000 164 -4.4268 2.00000 165 -4.2308 2.00000 166 -4.2075 2.00000 167 -4.2046 2.00000 168 -4.1722 2.00000 169 -3.7664 2.00000 170 -3.7471 2.00000 171 -3.7086 2.00000 172 -3.6199 2.00000 173 -3.5486 2.00000 174 -3.5016 2.00000 175 -3.4793 2.00000 176 -3.4401 2.00000 177 -3.4315 2.00000 178 -3.4006 2.00000 179 -3.3881 2.00000 180 -3.3880 2.00000 181 -3.2726 2.00000 182 -3.2700 2.00000 183 -3.2552 2.00000 184 -3.2095 2.00000 185 -3.2052 2.00000 186 -3.1438 2.00000 187 -3.1224 2.00000 188 -3.1193 2.00000 189 -3.0900 2.00000 190 -3.0872 2.00000 191 -3.0712 2.00000 192 -3.0626 2.00000 193 -3.0315 2.00000 194 -2.9606 2.00000 195 -2.9579 2.00000 196 -2.8956 2.00000 197 -2.8624 2.00000 198 -2.8404 2.00000 199 -2.8168 2.00000 200 -2.8097 2.00000 201 -2.7323 2.00000 202 -2.7018 2.00000 203 -2.6858 2.00000 204 -2.6737 2.00000 205 -2.6438 2.00000 206 -2.5899 2.00000 207 -2.5691 2.00000 208 -2.5601 2.00000 209 -2.4757 2.00000 210 -2.3979 2.00000 211 -2.3543 2.00000 212 -2.3035 2.00000 213 -2.2483 2.00000 214 -2.2428 2.00000 215 -2.2233 2.00000 216 -2.1503 2.00000 217 -2.0894 2.00000 218 -2.0700 2.00000 219 -1.9897 2.00000 220 -1.9439 2.00000 221 -1.8884 2.00000 222 -1.8289 2.00000 223 -1.8272 2.00000 224 -1.8060 2.00000 225 -1.7953 2.00000 226 -1.7778 2.00000 227 -1.6929 2.00000 228 -1.6699 2.00000 229 -1.6485 2.00000 230 -1.6415 2.00000 231 -1.6344 2.00000 232 -1.6023 2.00000 233 -1.5834 2.00000 234 -1.5713 2.00000 235 -1.5230 2.00000 236 -1.4869 2.00000 237 -1.3871 2.00000 238 -1.3384 2.00000 239 -1.3206 2.00000 240 -1.3180 2.00000 241 -1.2948 2.00000 242 -1.2863 2.00000 243 -1.2735 2.00000 244 -1.2488 2.00000 245 -1.1944 2.00000 246 -1.1587 2.00000 247 -1.1276 2.00000 248 -1.1265 2.00000 249 -1.1019 2.00000 250 -1.0640 2.00000 251 -1.0539 2.00000 252 -1.0378 2.00000 253 -0.9912 2.00000 254 -0.9759 2.00000 255 -0.9707 2.00000 256 -0.9602 2.00000 257 -0.9481 2.00000 258 -0.9464 2.00000 259 -0.9285 2.00000 260 -0.9007 2.00000 261 -0.8992 2.00000 262 -0.8920 2.00000 263 -0.8854 2.00000 264 -0.8652 2.00000 265 -0.8625 2.00000 266 -0.8285 2.00000 267 -0.8209 2.00000 268 -0.8061 2.00000 269 -0.7819 2.00000 270 -0.7812 2.00000 271 -0.7763 2.00000 272 -0.7514 2.00000 273 -0.7209 2.00000 274 -0.6945 2.00000 275 -0.6479 2.00000 276 -0.6303 2.00000 277 -0.6015 2.00000 278 -0.5288 2.00000 279 -0.4275 2.00000 280 -0.4216 2.00000 281 5.3987 0.00000 282 5.6579 0.00000 283 5.8399 0.00000 284 5.9252 0.00000 285 5.9793 0.00000 286 6.2401 0.00000 287 6.5221 0.00000 288 6.6941 0.00000 289 6.8374 0.00000 290 6.8951 0.00000 291 7.1329 0.00000 292 7.1389 0.00000 293 7.2399 0.00000 294 7.2970 0.00000 295 7.3119 0.00000 296 7.3279 0.00000 297 7.3898 0.00000 298 7.4399 0.00000 299 7.4592 0.00000 300 7.5296 0.00000 301 7.5799 0.00000 302 7.7217 0.00000 303 7.7475 0.00000 304 7.7553 0.00000 305 7.7950 0.00000 306 7.8069 0.00000 307 7.8154 0.00000 308 7.8565 0.00000 309 7.8954 0.00000 310 7.9595 0.00000 311 8.0134 0.00000 312 8.0375 0.00000 313 8.0608 0.00000 314 8.1052 0.00000 315 8.1181 0.00000 316 8.1190 0.00000 317 8.1332 0.00000 318 8.2140 0.00000 319 8.2371 0.00000 320 8.2489 0.00000 321 8.2503 0.00000 322 8.2713 0.00000 323 8.3109 0.00000 324 8.3528 0.00000 325 8.4288 0.00000 326 8.4543 0.00000 327 8.4942 0.00000 328 8.5928 0.00000 329 8.5956 0.00000 330 8.6018 0.00000 331 8.6369 0.00000 332 8.6401 0.00000 333 8.6466 0.00000 334 8.7070 0.00000 335 8.7182 0.00000 336 8.7669 0.00000 337 8.7876 0.00000 338 8.8334 0.00000 339 8.8483 0.00000 340 8.8612 0.00000 341 8.9044 0.00000 342 8.9167 0.00000 343 8.9857 0.00000 344 9.0434 0.00000 345 9.0594 0.00000 346 9.0855 0.00000 347 9.1654 0.00000 348 9.1656 0.00000 349 9.2162 0.00000 350 9.2409 0.00000 351 9.2964 0.00000 352 9.3548 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.139 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.139 -2.152 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.739 0.000 -0.000 -16.493 0.000 -0.000 -0.001 -0.001 0.000 -16.744 0.001 0.000 -16.497 0.001 -0.002 -0.003 -0.000 0.001 -16.744 -0.000 0.001 -16.497 0.000 0.000 -16.493 0.000 -0.000 -16.243 0.000 -0.000 -0.001 -0.001 0.000 -16.497 0.001 0.000 -16.247 0.001 -0.002 -0.003 -0.000 0.001 -16.497 -0.000 0.001 -16.247 -0.000 -0.000 -0.003 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.002 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.012 -0.042 0.000 0.013 0.042 0.000 0.000 0.001 -0.001 0.001 -0.006 0.220 0.000 0.070 0.084 0.000 -0.062 -0.059 0.000 0.000 0.000 -0.001 -0.003 0.000 0.000 3.484 0.000 0.000 -1.441 0.000 0.000 0.042 0.003 0.000 0.000 0.000 -0.012 0.070 0.000 3.211 -0.019 0.000 -1.219 0.027 0.000 0.000 0.036 -0.010 -0.005 -0.042 0.084 0.000 -0.019 3.210 0.000 0.027 -1.214 0.000 0.000 -0.030 -0.015 0.007 0.000 0.000 -1.441 0.000 0.000 1.410 0.000 0.000 -0.033 -0.003 0.000 0.000 0.000 0.013 -0.062 0.000 -1.219 0.027 0.000 1.235 -0.035 0.000 0.000 -0.030 0.012 0.005 0.042 -0.059 0.000 0.027 -1.214 0.000 -0.035 1.228 0.000 0.000 0.024 0.014 -0.003 0.000 0.000 0.042 0.000 0.000 -0.033 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000 -0.003 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.036 -0.030 0.000 -0.030 0.024 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.010 -0.015 0.000 0.012 0.014 0.000 0.000 0.001 0.003 -0.000 0.001 -0.003 0.000 -0.005 0.007 0.000 0.005 -0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2983684 Edisp (eV): -12.53849 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1155.38040 1155.38040 1155.38040 Ewald -5308.27302 -8095.75796 -7574.27138 0.00000 -0.00000 389.31025 Hartree 5854.18401 3987.90174 4241.41882 -0.00000 0.00000 339.38189 E(xc) -2509.50866 -2514.51729 -2512.18859 0.00016 0.00002 0.83308 Local -8814.43212 -4353.28408 -5004.84348 0.00169 0.00000 -741.19944 n-local -687.67104 -696.75278 -692.84813 -0.01342 0.00019 -2.60291 augment 156.76624 168.55857 159.68896 -0.00052 0.00007 1.90746 Kinetic 10168.10843 10363.46340 10242.26111 0.06404 0.00341 11.67945 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.45898 -14.33881 -13.86227 -0.00000 0.00000 0.45939 ------------------------------------------------------------------------------------- Total 1.09526 0.65319 0.73544 0.00000 0.00000 -0.23084 in kB 1.17416 0.70024 0.78842 0.00000 0.00000 -0.24747 external pressure = 0.89 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1494.51 direct lattice vectors reciprocal lattice vectors 19.651849138 0.000000000 -0.165789807 0.050926015 -0.062237133 0.004767213 9.825924569 8.033789097 -0.082894904 0.000000000 0.124474266 0.000000000 -0.886837971 0.000000000 9.473695376 0.000891206 0.000000000 0.105638857 length of vectors 19.652548456 12.692416336 9.515113539 0.080558339 0.124474266 0.105642617 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.139E+03 -.835E-06 0.623E+02 0.138E+03 0.995E-11 -.627E+02 0.104E+01 -.136E-19 0.366E+00 -.222E-02 0.295E-06 0.218E-03 0.139E+03 0.835E-06 -.623E+02 -.138E+03 -.228E-10 0.627E+02 -.104E+01 0.136E-19 -.366E+00 0.222E-02 -.295E-06 -.218E-03 -.143E+03 -.324E-06 0.826E+02 0.142E+03 0.125E-10 -.824E+02 0.677E+00 0.000E+00 -.286E+00 -.170E-02 -.108E-06 -.606E-02 0.143E+03 0.324E-06 -.826E+02 -.142E+03 -.117E-10 0.824E+02 -.677E+00 0.000E+00 0.286E+00 0.170E-02 0.108E-06 0.606E-02 -.261E+02 -.731E+02 -.719E+02 0.255E+02 0.725E+02 0.723E+02 0.463E+00 0.565E+00 -.277E+00 -.300E-02 -.187E-02 -.489E-02 0.261E+02 -.731E+02 0.719E+02 -.255E+02 0.725E+02 -.723E+02 -.463E+00 0.565E+00 0.277E+00 0.300E-02 -.187E-02 0.489E-02 0.261E+02 0.731E+02 0.719E+02 -.255E+02 -.725E+02 -.723E+02 -.463E+00 -.565E+00 0.277E+00 0.300E-02 0.187E-02 0.489E-02 -.261E+02 0.731E+02 -.719E+02 0.255E+02 -.725E+02 0.723E+02 0.463E+00 -.565E+00 -.277E+00 -.300E-02 0.187E-02 -.489E-02 -.558E-12 -.280E-13 -.221E-11 -.386E-12 -.271E-12 -.330E-12 -.724E-24 0.000E+00 0.000E+00 -.850E-13 0.221E-12 0.868E-12 0.460E-13 0.474E-14 -.155E-13 0.218E-12 0.422E-13 -.692E-13 -.247E-23 0.000E+00 0.000E+00 -.965E-12 -.289E-12 -.573E-12 -.270E-13 -.386E-13 0.116E-13 0.964E-12 0.301E-11 -.411E-13 -.119E-23 0.000E+00 0.000E+00 0.264E-12 -.317E-12 0.124E-11 -.533E-12 -.474E-12 0.197E-11 -.519E-11 -.453E-11 0.188E-11 0.160E-23 0.000E+00 0.124E-23 0.142E-12 0.314E-12 0.573E-13 0.355E+01 0.913E+00 0.271E+01 -.351E+01 -.600E+00 -.299E+01 -.413E-01 -.306E+00 0.335E+00 -.141E-03 0.225E-03 0.137E-02 -.355E+01 0.913E+00 -.271E+01 0.351E+01 -.600E+00 0.299E+01 0.413E-01 -.306E+00 -.335E+00 0.141E-03 0.225E-03 -.137E-02 -.355E+01 -.913E+00 -.271E+01 0.351E+01 0.600E+00 0.299E+01 0.413E-01 0.306E+00 -.335E+00 0.141E-03 -.225E-03 -.137E-02 0.355E+01 -.913E+00 0.271E+01 -.351E+01 0.600E+00 -.299E+01 -.413E-01 0.306E+00 0.335E+00 -.141E-03 -.225E-03 0.137E-02 -.533E+02 0.168E+01 -.819E+01 0.522E+02 -.399E+01 0.810E+01 0.121E+01 0.234E+01 0.857E-01 -.216E-02 0.635E-03 -.355E-03 0.533E+02 0.168E+01 0.819E+01 -.522E+02 -.399E+01 -.810E+01 -.121E+01 0.234E+01 -.857E-01 0.216E-02 0.635E-03 0.356E-03 0.533E+02 -.168E+01 0.819E+01 -.522E+02 0.399E+01 -.810E+01 -.121E+01 -.234E+01 -.857E-01 0.216E-02 -.635E-03 0.355E-03 -.533E+02 -.168E+01 -.819E+01 0.522E+02 0.399E+01 0.810E+01 0.121E+01 -.234E+01 0.857E-01 -.216E-02 -.635E-03 -.356E-03 0.529E+02 -.883E+01 0.509E+00 -.553E+02 0.102E+02 -.465E-01 0.243E+01 -.148E+01 -.418E+00 -.144E-03 -.304E-03 0.256E-03 -.529E+02 -.883E+01 -.509E+00 0.553E+02 0.102E+02 0.465E-01 -.243E+01 -.148E+01 0.418E+00 0.144E-03 -.304E-03 -.256E-03 -.529E+02 0.883E+01 -.509E+00 0.553E+02 -.102E+02 0.465E-01 -.243E+01 0.148E+01 0.418E+00 0.144E-03 0.304E-03 -.256E-03 0.529E+02 0.883E+01 0.509E+00 -.553E+02 -.102E+02 -.465E-01 0.243E+01 0.148E+01 -.418E+00 -.144E-03 0.304E-03 0.256E-03 -.697E+01 -.273E-05 -.509E+02 0.663E+01 0.522E-12 0.512E+02 0.328E+00 0.000E+00 -.326E+00 0.270E-03 -.861E-07 0.152E-02 0.697E+01 0.273E-05 0.509E+02 -.663E+01 -.217E-11 -.512E+02 -.328E+00 0.000E+00 0.326E+00 -.270E-03 0.861E-07 -.152E-02 0.104E+02 0.962E-06 0.451E+02 -.105E+02 0.186E-12 -.456E+02 0.340E-01 -.542E-19 0.501E+00 0.465E-03 -.850E-07 -.226E-02 -.104E+02 -.962E-06 -.451E+02 0.105E+02 -.197E-11 0.456E+02 -.340E-01 0.542E-19 -.501E+00 -.465E-03 0.850E-07 0.226E-02 0.202E+02 -.801E+02 0.335E+02 -.204E+02 0.803E+02 -.340E+02 0.268E+00 -.163E+00 0.415E+00 0.476E-04 -.137E-02 0.347E-02 -.202E+02 -.801E+02 -.335E+02 0.204E+02 0.803E+02 0.340E+02 -.268E+00 -.163E+00 -.415E+00 -.475E-04 -.137E-02 -.347E-02 -.202E+02 0.801E+02 -.335E+02 0.204E+02 -.803E+02 0.340E+02 -.268E+00 0.163E+00 -.415E+00 -.476E-04 0.137E-02 -.347E-02 0.202E+02 0.801E+02 0.335E+02 -.204E+02 -.803E+02 -.340E+02 0.268E+00 0.163E+00 0.415E+00 0.475E-04 0.137E-02 0.347E-02 0.235E+02 -.216E+03 0.109E+03 -.348E+02 0.251E+03 -.130E+03 0.114E+02 -.347E+02 0.210E+02 -.635E-04 -.107E-02 0.370E-03 -.235E+02 -.216E+03 -.109E+03 0.348E+02 0.251E+03 0.130E+03 -.114E+02 -.347E+02 -.210E+02 0.635E-04 -.107E-02 -.370E-03 -.235E+02 0.216E+03 -.109E+03 0.348E+02 -.251E+03 0.130E+03 -.114E+02 0.347E+02 -.210E+02 0.635E-04 0.107E-02 -.370E-03 0.235E+02 0.216E+03 0.109E+03 -.348E+02 -.251E+03 -.130E+03 0.114E+02 0.347E+02 0.210E+02 -.635E-04 0.107E-02 0.370E-03 0.126E+02 0.223E+03 0.108E+03 -.214E+02 -.260E+03 -.131E+03 0.886E+01 0.370E+02 0.228E+02 -.193E-02 -.172E-02 0.335E-02 -.126E+02 0.223E+03 -.108E+03 0.214E+02 -.260E+03 0.131E+03 -.886E+01 0.370E+02 -.228E+02 0.193E-02 -.172E-02 -.335E-02 -.126E+02 -.223E+03 -.108E+03 0.214E+02 0.260E+03 0.131E+03 -.886E+01 -.370E+02 -.228E+02 0.193E-02 0.172E-02 -.335E-02 0.126E+02 -.223E+03 0.108E+03 -.214E+02 0.260E+03 -.131E+03 0.886E+01 -.370E+02 0.228E+02 -.193E-02 0.172E-02 0.335E-02 0.334E+02 0.200E+02 -.235E+03 -.469E+02 -.222E+02 0.275E+03 0.135E+02 0.226E+01 -.408E+02 -.190E-02 0.142E-02 -.392E-02 -.334E+02 0.200E+02 0.235E+03 0.469E+02 -.222E+02 -.275E+03 -.135E+02 0.226E+01 0.408E+02 0.190E-02 0.142E-02 0.392E-02 -.334E+02 -.200E+02 0.235E+03 0.469E+02 0.222E+02 -.275E+03 -.135E+02 -.226E+01 0.408E+02 0.190E-02 -.142E-02 0.392E-02 0.334E+02 -.200E+02 -.235E+03 -.469E+02 0.222E+02 0.275E+03 0.135E+02 -.226E+01 -.408E+02 -.190E-02 -.142E-02 -.392E-02 -.949E+01 -.201E+03 0.983E+02 0.913E+00 0.235E+03 -.115E+03 0.867E+01 -.340E+02 0.165E+02 0.250E-03 -.312E-02 -.453E-03 0.949E+01 -.201E+03 -.983E+02 -.913E+00 0.235E+03 0.115E+03 -.867E+01 -.340E+02 -.165E+02 -.251E-03 -.312E-02 0.454E-03 0.949E+01 0.201E+03 -.983E+02 -.913E+00 -.235E+03 0.115E+03 -.867E+01 0.340E+02 -.165E+02 -.250E-03 0.312E-02 0.453E-03 -.949E+01 0.201E+03 0.983E+02 0.913E+00 -.235E+03 -.115E+03 0.867E+01 0.340E+02 0.165E+02 0.251E-03 0.312E-02 -.454E-03 0.960E+01 0.190E+03 0.103E+03 -.186E+02 -.222E+03 -.119E+03 0.906E+01 0.327E+02 0.156E+02 -.331E-03 0.506E-02 -.304E-02 -.960E+01 0.190E+03 -.103E+03 0.186E+02 -.222E+03 0.119E+03 -.906E+01 0.327E+02 -.156E+02 0.331E-03 0.506E-02 0.304E-02 -.960E+01 -.190E+03 -.103E+03 0.186E+02 0.222E+03 0.119E+03 -.906E+01 -.327E+02 -.156E+02 0.331E-03 -.506E-02 0.304E-02 0.960E+01 -.190E+03 0.103E+03 -.186E+02 0.222E+03 -.119E+03 0.906E+01 -.327E+02 0.156E+02 -.331E-03 -.506E-02 -.304E-02 0.243E+02 -.261E+02 -.207E+03 -.361E+02 0.294E+02 0.245E+03 0.118E+02 -.331E+01 -.383E+02 -.116E-02 -.290E-02 -.696E-03 -.243E+02 -.261E+02 0.207E+03 0.361E+02 0.294E+02 -.245E+03 -.118E+02 -.331E+01 0.383E+02 0.116E-02 -.290E-02 0.696E-03 -.243E+02 0.261E+02 0.207E+03 0.361E+02 -.294E+02 -.245E+03 -.118E+02 0.331E+01 0.383E+02 0.116E-02 0.290E-02 0.696E-03 0.243E+02 0.261E+02 -.207E+03 -.361E+02 -.294E+02 0.245E+03 0.118E+02 0.331E+01 -.383E+02 -.116E-02 0.290E-02 -.696E-03 -.244E+03 -.511E+02 -.867E+01 0.284E+03 0.582E+02 0.123E+02 -.401E+02 -.707E+01 -.365E+01 0.327E-03 -.366E-03 -.233E-02 0.244E+03 -.511E+02 0.867E+01 -.284E+03 0.582E+02 -.123E+02 0.401E+02 -.707E+01 0.365E+01 -.327E-03 -.366E-03 0.233E-02 0.244E+03 0.511E+02 0.867E+01 -.284E+03 -.582E+02 -.123E+02 0.401E+02 0.707E+01 0.365E+01 -.327E-03 0.366E-03 0.233E-02 -.244E+03 0.511E+02 -.867E+01 0.284E+03 -.582E+02 0.123E+02 -.401E+02 0.707E+01 -.365E+01 0.327E-03 0.366E-03 -.233E-02 -.277E+03 0.121E+02 0.117E+02 0.324E+03 -.134E+02 -.119E+02 -.471E+02 0.135E+01 0.177E+00 -.512E-02 0.106E-02 0.837E-04 0.277E+03 0.121E+02 -.117E+02 -.324E+03 -.134E+02 0.119E+02 0.471E+02 0.135E+01 -.177E+00 0.512E-02 0.106E-02 -.838E-04 0.277E+03 -.121E+02 -.117E+02 -.324E+03 0.134E+02 0.119E+02 0.471E+02 -.135E+01 -.177E+00 0.512E-02 -.106E-02 -.837E-04 -.277E+03 -.121E+02 0.117E+02 0.324E+03 0.134E+02 -.119E+02 -.471E+02 -.135E+01 0.177E+00 -.512E-02 -.106E-02 0.838E-04 0.137E+02 -.381E-05 -.108E+03 -.406E+02 0.123E-11 0.826E+02 0.267E+02 0.000E+00 0.255E+02 0.108E-02 -.282E-06 -.579E-02 -.137E+02 0.381E-05 0.108E+03 0.406E+02 -.131E-11 -.826E+02 -.267E+02 0.000E+00 -.255E+02 -.108E-02 0.282E-06 0.579E-02 0.636E+01 -.687E-05 -.110E+03 -.127E+02 0.180E-11 0.767E+02 0.630E+01 0.000E+00 0.328E+02 0.860E-02 -.312E-06 -.107E-01 -.636E+01 0.687E-05 0.110E+03 0.127E+02 -.311E-11 -.767E+02 -.630E+01 0.000E+00 -.328E+02 -.860E-02 0.312E-06 0.107E-01 0.218E+02 0.573E+02 -.833E+01 -.254E+02 -.233E+02 0.764E+00 0.367E+01 -.340E+02 0.758E+01 -.131E-02 -.197E-02 -.562E-02 -.218E+02 0.573E+02 0.833E+01 0.254E+02 -.233E+02 -.764E+00 -.367E+01 -.340E+02 -.758E+01 0.131E-02 -.197E-02 0.562E-02 -.218E+02 -.573E+02 0.833E+01 0.254E+02 0.233E+02 -.764E+00 -.367E+01 0.340E+02 -.758E+01 0.131E-02 0.197E-02 0.562E-02 0.218E+02 -.573E+02 -.833E+01 -.254E+02 0.233E+02 0.764E+00 0.367E+01 0.340E+02 0.758E+01 -.131E-02 0.197E-02 -.562E-02 0.161E+02 -.104E+03 0.163E+03 -.487E+02 0.952E+02 -.185E+03 0.327E+02 0.884E+01 0.227E+02 0.474E-02 0.131E-02 0.646E-02 -.161E+02 -.104E+03 -.163E+03 0.487E+02 0.952E+02 0.185E+03 -.327E+02 0.884E+01 -.227E+02 -.474E-02 0.131E-02 -.646E-02 -.161E+02 0.104E+03 -.163E+03 0.487E+02 -.952E+02 0.185E+03 -.327E+02 -.884E+01 -.227E+02 -.474E-02 -.131E-02 -.646E-02 0.161E+02 0.104E+03 0.163E+03 -.487E+02 -.952E+02 -.185E+03 0.327E+02 -.884E+01 0.227E+02 0.474E-02 -.131E-02 0.646E-02 -.128E+02 0.658E+02 0.110E+03 -.784E+01 -.358E+02 -.123E+03 0.206E+02 -.300E+02 0.130E+02 0.108E-02 0.251E-02 -.555E-02 0.128E+02 0.658E+02 -.110E+03 0.784E+01 -.358E+02 0.123E+03 -.206E+02 -.300E+02 -.130E+02 -.108E-02 0.251E-02 0.555E-02 0.128E+02 -.658E+02 -.110E+03 0.784E+01 0.358E+02 0.123E+03 -.206E+02 0.300E+02 -.130E+02 -.108E-02 -.251E-02 0.555E-02 -.128E+02 -.658E+02 0.110E+03 -.784E+01 0.358E+02 -.123E+03 0.206E+02 0.300E+02 0.130E+02 0.108E-02 -.251E-02 -.555E-02 -.224E+02 0.288E+02 -.320E+02 0.421E+02 -.591E+01 0.454E+02 -.196E+02 -.229E+02 -.134E+02 -.271E-03 0.307E-02 0.180E-02 0.224E+02 0.288E+02 0.320E+02 -.421E+02 -.591E+01 -.454E+02 0.196E+02 -.229E+02 0.134E+02 0.271E-03 0.307E-02 -.180E-02 0.224E+02 -.288E+02 0.320E+02 -.421E+02 0.591E+01 -.454E+02 0.196E+02 0.229E+02 0.134E+02 0.271E-03 -.307E-02 -.180E-02 -.224E+02 -.288E+02 -.320E+02 0.421E+02 0.591E+01 0.454E+02 -.196E+02 0.229E+02 -.134E+02 -.271E-03 -.307E-02 0.180E-02 0.346E+02 0.149E-04 -.583E+02 -.619E+02 0.888E-12 0.352E+02 0.273E+02 0.000E+00 0.231E+02 0.223E-02 0.237E-07 -.110E-02 -.346E+02 -.149E-04 0.583E+02 0.619E+02 -.160E-11 -.352E+02 -.273E+02 0.000E+00 -.231E+02 -.223E-02 -.237E-07 0.110E-02 -.733E+02 -.358E-05 -.731E+01 0.812E+02 0.505E-12 0.600E+01 -.773E+01 0.169E-20 0.137E+01 -.318E-03 -.501E-07 -.123E-03 0.733E+02 0.358E-05 0.731E+01 -.812E+02 -.513E-12 -.600E+01 0.773E+01 -.169E-20 -.137E+01 0.318E-03 0.501E-07 0.123E-03 0.155E+01 0.799E-06 -.962E+02 -.202E+01 0.295E-12 0.104E+03 0.416E+00 0.000E+00 -.820E+01 -.281E-03 -.304E-07 0.511E-03 -.155E+01 -.799E-06 0.962E+02 0.202E+01 -.358E-12 -.104E+03 -.416E+00 0.000E+00 0.820E+01 0.281E-03 0.304E-07 -.511E-03 -.536E+02 -.470E-05 -.335E+02 0.603E+02 0.283E-12 0.360E+02 -.677E+01 0.000E+00 -.243E+01 -.175E-03 -.125E-07 -.132E-02 0.536E+02 0.470E-05 0.335E+02 -.603E+02 -.583E-12 -.360E+02 0.677E+01 0.000E+00 0.243E+01 0.175E-03 0.125E-07 0.132E-02 0.448E+02 0.299E-06 -.928E+02 -.495E+02 -.592E-13 0.997E+02 0.467E+01 0.000E+00 -.696E+01 -.668E-04 -.482E-07 -.613E-03 -.448E+02 -.299E-06 0.928E+02 0.495E+02 -.116E-12 -.997E+02 -.467E+01 0.000E+00 0.696E+01 0.668E-04 0.482E-07 0.613E-03 -.354E+02 0.314E+02 -.474E+02 0.399E+02 -.337E+02 0.524E+02 -.437E+01 0.225E+01 -.502E+01 -.163E-03 -.577E-04 -.816E-03 0.354E+02 0.314E+02 0.474E+02 -.399E+02 -.337E+02 -.524E+02 0.437E+01 0.225E+01 0.502E+01 0.163E-03 -.576E-04 0.816E-03 0.354E+02 -.314E+02 0.474E+02 -.399E+02 0.337E+02 -.524E+02 0.437E+01 -.225E+01 0.502E+01 0.163E-03 0.577E-04 0.816E-03 -.354E+02 -.314E+02 -.474E+02 0.399E+02 0.337E+02 0.524E+02 -.437E+01 -.225E+01 -.502E+01 -.163E-03 0.576E-04 -.816E-03 0.428E+02 0.662E+02 0.214E+02 -.473E+02 -.723E+02 -.238E+02 0.449E+01 0.608E+01 0.238E+01 0.143E-03 0.450E-03 -.147E-03 -.428E+02 0.662E+02 -.214E+02 0.473E+02 -.723E+02 0.238E+02 -.449E+01 0.608E+01 -.238E+01 -.143E-03 0.450E-03 0.147E-03 -.428E+02 -.662E+02 -.214E+02 0.473E+02 0.723E+02 0.238E+02 -.449E+01 -.608E+01 -.238E+01 -.143E-03 -.450E-03 0.147E-03 0.428E+02 -.662E+02 0.214E+02 -.473E+02 0.723E+02 -.238E+02 0.449E+01 -.608E+01 0.238E+01 0.143E-03 -.450E-03 -.147E-03 -.661E+02 -.187E+02 0.394E+02 0.733E+02 0.185E+02 -.421E+02 -.725E+01 0.194E+00 0.262E+01 -.541E-03 -.228E-03 0.108E-02 0.661E+02 -.187E+02 -.394E+02 -.733E+02 0.185E+02 0.421E+02 0.725E+01 0.194E+00 -.262E+01 0.541E-03 -.228E-03 -.108E-02 0.661E+02 0.187E+02 -.394E+02 -.733E+02 -.185E+02 0.421E+02 0.725E+01 -.194E+00 -.262E+01 0.541E-03 0.228E-03 -.108E-02 -.661E+02 0.187E+02 0.394E+02 0.733E+02 -.185E+02 -.421E+02 -.725E+01 -.194E+00 0.262E+01 -.541E-03 0.228E-03 0.108E-02 -.100E+02 -.474E+02 -.244E+02 0.104E+02 0.512E+02 0.313E+02 -.363E+00 -.388E+01 -.691E+01 0.294E-03 -.893E-03 0.519E-03 0.100E+02 -.474E+02 0.244E+02 -.104E+02 0.512E+02 -.313E+02 0.363E+00 -.388E+01 0.691E+01 -.294E-03 -.893E-03 -.519E-03 0.100E+02 0.474E+02 0.244E+02 -.104E+02 -.512E+02 -.313E+02 0.363E+00 0.388E+01 0.691E+01 -.294E-03 0.893E-03 -.519E-03 -.100E+02 0.474E+02 -.244E+02 0.104E+02 -.512E+02 0.313E+02 -.363E+00 0.388E+01 -.691E+01 0.294E-03 0.893E-03 0.519E-03 -.629E+02 0.394E+02 0.451E+02 0.695E+02 -.423E+02 -.490E+02 -.662E+01 0.292E+01 0.385E+01 -.125E-03 0.433E-03 -.167E-03 0.629E+02 0.394E+02 -.451E+02 -.695E+02 -.423E+02 0.490E+02 0.662E+01 0.292E+01 -.385E+01 0.125E-03 0.433E-03 0.168E-03 0.629E+02 -.394E+02 -.451E+02 -.695E+02 0.423E+02 0.490E+02 0.662E+01 -.292E+01 -.385E+01 0.125E-03 -.433E-03 0.167E-03 -.629E+02 -.394E+02 0.451E+02 0.695E+02 0.423E+02 -.490E+02 -.662E+01 -.292E+01 0.385E+01 -.125E-03 -.433E-03 -.168E-03 0.916E+01 0.564E+02 -.263E+02 -.113E+02 -.619E+02 0.323E+02 0.214E+01 0.540E+01 -.593E+01 0.251E-03 0.252E-03 -.491E-03 -.916E+01 0.564E+02 0.263E+02 0.113E+02 -.619E+02 -.323E+02 -.214E+01 0.540E+01 0.593E+01 -.251E-03 0.252E-03 0.491E-03 -.916E+01 -.564E+02 0.263E+02 0.113E+02 0.619E+02 -.323E+02 -.214E+01 -.540E+01 0.593E+01 -.251E-03 -.252E-03 0.491E-03 0.916E+01 -.564E+02 -.263E+02 -.113E+02 0.619E+02 0.323E+02 0.214E+01 -.540E+01 -.593E+01 0.251E-03 -.252E-03 -.491E-03 -.642E+01 0.794E+02 -.277E+01 0.741E+01 -.872E+02 0.210E+01 -.997E+00 0.769E+01 0.660E+00 0.108E-03 0.351E-03 0.539E-03 0.642E+01 0.794E+02 0.277E+01 -.741E+01 -.872E+02 -.210E+01 0.997E+00 0.769E+01 -.660E+00 -.108E-03 0.351E-03 -.539E-03 0.642E+01 -.794E+02 0.277E+01 -.741E+01 0.872E+02 -.210E+01 0.997E+00 -.769E+01 -.660E+00 -.108E-03 -.351E-03 -.539E-03 -.642E+01 -.794E+02 -.277E+01 0.741E+01 0.872E+02 0.210E+01 -.997E+00 -.769E+01 0.660E+00 0.108E-03 -.351E-03 0.539E-03 0.429E+02 -.973E+01 0.199E+02 -.496E+02 0.113E+02 -.237E+02 0.663E+01 -.158E+01 0.383E+01 -.125E-03 0.373E-03 0.646E-03 -.429E+02 -.973E+01 -.199E+02 0.496E+02 0.113E+02 0.237E+02 -.663E+01 -.158E+01 -.383E+01 0.125E-03 0.373E-03 -.646E-03 -.429E+02 0.973E+01 -.199E+02 0.496E+02 -.113E+02 0.237E+02 -.663E+01 0.158E+01 -.383E+01 0.125E-03 -.373E-03 -.646E-03 0.429E+02 0.973E+01 0.199E+02 -.496E+02 -.113E+02 -.237E+02 0.663E+01 0.158E+01 0.383E+01 -.125E-03 -.373E-03 0.646E-03 -.582E+02 0.560E-05 0.129E+02 0.653E+02 0.446E-13 -.152E+02 -.706E+01 0.000E+00 0.230E+01 -.866E-04 0.240E-07 -.396E-03 0.582E+02 -.560E-05 -.129E+02 -.653E+02 -.260E-12 0.152E+02 0.706E+01 0.000E+00 -.230E+01 0.866E-04 -.240E-07 0.396E-03 0.149E+02 0.588E-06 -.805E+02 -.154E+02 0.376E-12 0.887E+02 0.554E+00 0.000E+00 -.813E+01 0.271E-03 0.234E-07 -.203E-03 -.149E+02 -.588E-06 0.805E+02 0.154E+02 0.346E-12 -.887E+02 -.554E+00 0.000E+00 0.813E+01 -.271E-03 -.234E-07 0.203E-03 ----------------------------------------------------------------------------------------------- 0.350E-10 -.496E-10 0.274E-09 0.307E-12 0.181E-12 -.568E-13 0.382E-13 -.178E-13 0.231E-13 -.245E-10 -.888E-11 0.137E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25400 0.00000 3.88428 0.065050 -0.000000 -0.003632 5.51101 0.00000 5.42363 -0.065050 -0.000000 0.003632 2.91098 0.00000 8.69623 0.003988 -0.000000 -0.018678 15.85403 0.00000 0.61168 -0.003988 -0.000000 0.018678 22.73267 4.97477 7.78750 -0.020027 -0.001825 0.019911 15.68419 4.97477 1.35462 0.020027 -0.001825 -0.019911 5.85826 3.05902 1.43751 0.020027 0.001825 -0.019911 12.90675 3.05902 7.87040 -0.020027 0.001825 0.019911 9.38251 0.00000 4.65395 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.46954 4.01689 4.69540 -0.000000 -0.000000 0.000000 14.29547 4.01689 4.61251 -0.000000 -0.000000 0.000000 19.43440 4.00185 2.18934 0.002303 -0.015282 0.054833 18.98246 4.00185 6.95278 -0.002303 -0.015282 -0.054833 9.15653 4.03194 7.03567 -0.002303 0.015282 -0.054833 9.60848 4.03194 2.27223 0.002303 0.015282 0.054833 21.09385 5.29935 4.71140 0.046461 0.019424 0.007969 17.32301 5.29935 4.43072 -0.046461 0.019424 -0.007969 7.49709 2.73444 4.51361 -0.046461 -0.019424 -0.007969 11.26792 2.73444 4.79429 0.046461 -0.019424 0.007969 16.84082 2.71748 9.17541 0.070386 -0.087814 0.046431 21.57604 2.71748 -0.03329 -0.070386 -0.087814 -0.046431 11.75011 5.31631 0.04960 -0.070386 0.087814 -0.046431 7.01490 5.31631 9.25830 0.070386 0.087814 0.046431 3.91110 0.00000 2.49647 -0.011298 -0.000000 -0.027280 14.85391 0.00000 6.81143 0.011298 -0.000000 0.027280 2.12717 0.00000 5.56061 -0.001711 -0.000000 0.007737 16.63784 0.00000 3.74729 0.001711 -0.000000 -0.007737 23.12378 6.25155 1.11372 0.007411 -0.012142 0.001677 15.29308 6.25155 8.02839 -0.007411 -0.012142 -0.001677 5.46715 1.78224 8.11129 -0.007411 0.012142 -0.001677 13.29786 1.78224 1.19662 0.007411 0.012142 0.001677 20.19727 3.79769 8.55519 0.032061 0.028956 -0.005634 18.21959 3.79769 0.58693 -0.032061 0.028956 0.005634 8.39366 4.23610 0.66982 -0.032061 -0.028956 0.005634 10.37135 4.23610 8.63808 0.032061 -0.028956 -0.005634 20.69228 4.19986 3.82103 0.019840 -0.006814 -0.018360 17.72458 4.19986 5.32109 -0.019840 -0.006814 0.018360 7.89866 3.83393 5.40398 -0.019840 0.006814 0.018360 10.86635 3.83393 3.90392 0.019840 0.006814 -0.018360 20.52943 5.09611 6.06192 0.018433 0.025488 0.034703 17.88743 5.09611 3.08020 -0.018433 0.025488 -0.034703 8.06151 2.93768 3.16309 -0.018433 -0.025488 -0.034703 10.70351 2.93768 6.14481 0.018433 -0.025488 0.034703 20.63480 6.61392 4.14360 0.033389 -0.009469 0.020599 17.78206 6.61392 4.99852 -0.033389 -0.009469 -0.020599 7.95613 1.41987 5.08141 -0.033389 0.009469 -0.020599 10.80888 1.41987 4.22649 0.033389 0.009469 0.020599 20.17256 1.39040 8.95020 0.014663 0.056664 -0.039611 18.24430 1.39040 0.19192 -0.014663 0.056664 0.039611 8.41838 6.64339 0.27481 -0.014663 -0.056664 0.039611 10.34663 6.64339 9.03309 0.014663 -0.056664 -0.039611 21.06526 2.95651 1.35258 -0.023584 0.021742 0.008096 17.35160 2.95651 7.78954 0.023584 0.021742 -0.008096 7.52568 5.07728 7.87243 0.023584 -0.021742 -0.008096 11.23933 5.07728 1.43547 -0.023584 -0.021742 0.008096 22.58302 5.38967 4.80618 -0.059643 -0.003978 0.011019 15.83384 5.38967 4.33594 0.059643 -0.003978 -0.011019 6.00791 2.64412 4.41883 0.059643 0.003978 -0.011019 12.75710 2.64412 4.88907 -0.059643 0.003978 0.011019 3.39378 2.67259 0.11993 0.008381 0.017321 0.012406 15.37123 2.67259 9.18797 -0.008381 0.017321 -0.012406 25.19715 5.36120 9.10508 -0.008381 -0.017321 -0.012406 13.21971 5.36120 0.03704 0.008381 -0.017321 0.012406 0.82865 0.00000 2.12328 -0.211518 -0.000000 0.002421 17.93636 0.00000 7.18462 0.211518 -0.000000 -0.002421 9.88899 0.00000 6.63475 -0.015273 -0.000000 -0.043572 8.87603 0.00000 2.67316 0.015273 -0.000000 0.043572 3.55138 2.79641 6.10978 -0.012177 0.018130 -0.025730 15.21363 2.79641 3.19813 0.012177 0.018130 0.025730 25.03956 5.23738 3.11523 0.012177 -0.018130 0.025730 13.37730 5.23738 6.02688 -0.012177 -0.018130 -0.025730 20.13288 5.82257 1.50098 0.042624 0.025134 -0.013471 18.28398 5.82257 7.64114 -0.042624 0.025134 0.013471 8.45806 2.21122 7.72403 -0.042624 -0.025134 0.013471 10.30695 2.21122 1.58387 0.042624 -0.025134 -0.013471 19.50985 2.15871 6.15855 -0.055144 0.068934 -0.036433 18.90701 2.15871 2.98356 0.055144 0.068934 0.036433 9.08108 5.87508 3.06646 0.055144 -0.068934 0.036433 9.68393 5.87508 6.24145 -0.055144 -0.068934 -0.036433 3.56531 2.97714 3.19268 0.021007 0.003247 0.003148 15.19970 2.97714 6.11523 -0.021007 0.003247 -0.003148 25.02562 5.05665 6.03233 -0.021007 -0.003247 -0.003148 13.39124 5.05665 3.10979 0.021007 -0.003247 0.003148 12.11269 0.00000 7.90698 0.018146 -0.000000 0.025031 6.65232 0.00000 1.40093 -0.018146 -0.000000 -0.025031 1.80376 0.00000 1.96501 0.084531 -0.000000 0.003042 16.96125 0.00000 7.34290 -0.084531 -0.000000 -0.003042 0.78346 0.00000 3.10240 -0.064126 -0.000000 -0.035024 17.98155 0.00000 6.20551 0.064126 -0.000000 0.035024 10.82677 0.00000 6.98892 -0.036771 -0.000000 0.080622 7.93824 0.00000 2.31898 0.036771 -0.000000 -0.080622 9.34974 0.00000 7.44501 -0.038910 -0.000000 -0.080710 9.41527 0.00000 1.86290 0.038910 -0.000000 0.080710 4.17075 2.44929 6.82267 0.041890 -0.007141 0.000044 14.59426 2.44929 2.48523 -0.041890 -0.007141 -0.000044 24.42019 5.58450 2.40234 -0.041890 0.007141 -0.000044 13.99667 5.58450 6.73978 0.041890 0.007141 0.000044 3.00625 2.02756 5.82480 -0.019329 -0.071119 -0.020680 15.75876 2.02756 3.48310 0.019329 -0.071119 0.020680 25.58468 6.00623 3.40021 0.019329 0.071119 0.020680 12.83218 6.00623 5.74191 -0.019329 0.071119 -0.020680 21.07322 5.80209 1.18737 -0.034193 -0.011302 -0.072729 17.34364 5.80209 7.95475 0.034193 -0.011302 0.072729 7.51771 2.23169 8.03765 0.034193 0.011302 0.072729 11.24730 2.23169 1.27026 -0.034193 0.011302 -0.072729 20.20078 6.30239 2.36035 0.017078 -0.004842 0.017979 18.21608 6.30239 6.78176 -0.017078 -0.004842 -0.017979 8.39015 1.73140 6.86466 -0.017078 0.004842 -0.017979 10.37486 1.73140 2.44325 0.017078 0.004842 0.017979 20.30654 1.80054 5.71817 0.020922 0.028735 -0.043571 18.11032 1.80054 3.42394 -0.020922 0.028735 0.043571 8.28440 6.23325 3.50684 -0.020922 -0.028735 0.043571 10.48061 6.23325 5.80107 0.020922 -0.028735 -0.043571 19.27961 1.50962 6.85093 -0.010616 -0.043300 0.080331 19.13725 1.50962 2.29119 0.010616 -0.043300 -0.080331 9.31133 6.52417 2.37408 0.010616 0.043300 -0.080331 9.45368 6.52417 6.93383 -0.010616 0.043300 0.080331 3.68405 2.00078 3.10253 0.019016 -0.025332 0.005085 15.08096 2.00078 6.20537 -0.019016 -0.025332 -0.005085 24.90689 6.03300 6.12248 -0.019016 0.025332 -0.005085 13.50997 6.03300 3.01964 0.019016 0.025332 0.005085 22.37648 3.16190 2.53725 -0.034822 0.037901 0.002374 16.04038 3.16190 6.60486 0.034822 0.037901 -0.002374 6.21446 4.87189 6.68776 0.034822 -0.037901 -0.002374 12.55056 4.87189 2.62015 -0.034822 -0.037901 0.002374 13.06512 0.00000 7.62701 0.040023 -0.000000 -0.005481 5.69989 0.00000 1.68090 -0.040023 -0.000000 0.005481 12.07073 0.00000 8.88664 0.000201 -0.000000 0.026875 6.69428 0.00000 0.42127 -0.000201 -0.000000 -0.026875 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5832737616 eV energy without entropy= -688.5832737616 energy(sigma->0) = -688.58327376 d Force = 0.9767626E-02[ 0.787E-02, 0.117E-01] d Energy = 0.1082711E-01-0.106E-02 d Force =-0.2597106E-01[ 0.117E-01,-0.637E-01] d Ewald =-0.4004574E+01 0.398E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010827 1 .order -0.010744 -0.012928 -0.008560 (g-gl).g = 0.420E-01 g.g = 0.385E-01 gl.gl = 0.406E-01 g(Force) = 0.357E-01 g(Stress)= 0.284E-02 ortho =-0.191E-03 gamma = 1.03370 trial = 0.33735 opt step = 0.85101 (harmonic = 0.99843) maximal distance =0.02954987 next E = -688.590083 (d E = -0.01764) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3467869E-02 (-0.9258396E+00) number of electron 560.0000009 magnetization augmentation part 35.1789309 magnetization free energy = -0.676048254931E+03 energy without entropy= -0.676048254931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1331580E-01 (-0.1953373E-01) number of electron 560.0000009 magnetization augmentation part 35.1455795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9980 0.9980 free energy = -0.676061570726E+03 energy without entropy= -0.676061570726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1457703E-02 (-0.4598829E-03) number of electron 560.0000009 magnetization augmentation part 35.1396825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4003 1.0538 1.7467 free energy = -0.676060113024E+03 energy without entropy= -0.676060113024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1997163E-03 (-0.2474771E-03) number of electron 560.0000009 magnetization augmentation part 35.1439830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 2.1286 1.0291 1.0291 free energy = -0.676059913307E+03 energy without entropy= -0.676059913307E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) :-0.7726594E-05 (-0.4088919E-04) number of electron 560.0000009 magnetization augmentation part 35.1458661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 2.3367 1.1383 1.1383 0.8529 free energy = -0.676059921034E+03 energy without entropy= -0.676059921034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.4521280E-06 (-0.6633292E-05) number of electron 560.0000009 magnetization augmentation part 35.1458661 magnetization free energy = -0.676059920582E+03 energy without entropy= -0.676059920582E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3347 2 -35.3347 3 -35.0734 4 -35.0734 5 -34.8661 6 -34.8661 7 -34.8661 8 -34.8661 9 -38.8997 10 -39.4742 11 -38.8448 12 -38.8448 13 -38.8199 14 -38.8199 15 -38.8199 16 -38.8199 17 -94.9747 18 -94.9747 19 -94.9747 20 -94.9747 21 -94.7448 22 -94.7448 23 -94.7448 24 -94.7448 25 -93.8271 26 -93.8271 27 -93.5193 28 -93.5193 29 -93.1721 30 -93.1721 31 -93.1721 32 -93.1721 33 -74.3118 34 -74.3118 35 -74.3118 36 -74.3118 37 -74.4335 38 -74.4335 39 -74.4335 40 -74.4335 41 -74.4804 42 -74.4804 43 -74.4804 44 -74.4804 45 -74.6636 46 -74.6636 47 -74.6636 48 -74.6636 49 -74.4775 50 -74.4775 51 -74.4775 52 -74.4775 53 -74.4096 54 -74.4096 55 -74.4096 56 -74.4096 57 -74.5561 58 -74.5561 59 -74.5561 60 -74.5561 61 -74.0627 62 -74.0627 63 -74.0627 64 -74.0627 65 -75.4900 66 -75.4900 67 -74.7213 68 -74.7213 69 -75.0752 70 -75.0752 71 -75.0752 72 -75.0752 73 -74.5990 74 -74.5990 75 -74.5990 76 -74.5990 77 -75.0576 78 -75.0576 79 -75.0576 80 -75.0576 81 -74.9235 82 -74.9235 83 -74.9235 84 -74.9235 85 -74.9335 86 -74.9335 87 -38.8720 88 -38.8720 89 -39.2496 90 -39.2496 91 -37.8284 92 -37.8284 93 -38.7896 94 -38.7896 95 -38.1551 96 -38.1552 97 -38.1551 98 -38.1552 99 -38.7018 100 -38.7019 101 -38.7018 102 -38.7019 103 -37.9726 104 -37.9726 105 -37.9726 106 -37.9726 107 -38.2713 108 -38.2713 109 -38.2713 110 -38.2713 111 -38.7047 112 -38.7047 113 -38.7047 114 -38.7047 115 -38.7856 116 -38.7856 117 -38.7856 118 -38.7856 119 -38.4691 120 -38.4691 121 -38.4691 122 -38.4691 123 -38.1790 124 -38.1789 125 -38.1790 126 -38.1789 127 -38.4071 128 -38.4071 129 -38.6052 130 -38.6052 E-fermi : -0.1502 XC(G=0): -8.6373 alpha+bet : -7.8750 Fermi energy: -0.1502277937 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0585 2.00000 2 -28.0585 2.00000 3 -27.8101 2.00000 4 -27.8101 2.00000 5 -27.6010 2.00000 6 -27.6009 2.00000 7 -27.5947 2.00000 8 -27.5945 2.00000 9 -23.4159 2.00000 10 -23.4065 2.00000 11 -23.3459 2.00000 12 -23.3431 2.00000 13 -23.1830 2.00000 14 -23.1745 2.00000 15 -23.1189 2.00000 16 -23.1123 2.00000 17 -20.2430 2.00000 18 -20.2288 2.00000 19 -19.8249 2.00000 20 -19.8044 2.00000 21 -19.8040 2.00000 22 -19.7968 2.00000 23 -19.7959 2.00000 24 -19.7759 2.00000 25 -19.7372 2.00000 26 -19.7242 2.00000 27 -19.6920 2.00000 28 -19.6909 2.00000 29 -19.6249 2.00000 30 -19.6223 2.00000 31 -19.5652 2.00000 32 -19.5584 2.00000 33 -19.5007 2.00000 34 -19.4847 2.00000 35 -19.4600 2.00000 36 -19.4152 2.00000 37 -19.2722 2.00000 38 -19.2294 2.00000 39 -19.2090 2.00000 40 -19.1843 2.00000 41 -19.1834 2.00000 42 -19.1818 2.00000 43 -19.1332 2.00000 44 -19.1207 2.00000 45 -19.1198 2.00000 46 -19.1193 2.00000 47 -19.0724 2.00000 48 -19.0630 2.00000 49 -19.0516 2.00000 50 -19.0269 2.00000 51 -18.9948 2.00000 52 -18.9917 2.00000 53 -18.9739 2.00000 54 -18.9587 2.00000 55 -18.9418 2.00000 56 -18.9166 2.00000 57 -18.9060 2.00000 58 -18.9049 2.00000 59 -18.8664 2.00000 60 -18.8454 2.00000 61 -18.8059 2.00000 62 -18.7867 2.00000 63 -13.5111 2.00000 64 -13.5094 2.00000 65 -13.0647 2.00000 66 -13.0644 2.00000 67 -12.9399 2.00000 68 -12.9377 2.00000 69 -12.8054 2.00000 70 -12.8034 2.00000 71 -11.5861 2.00000 72 -11.5859 2.00000 73 -11.5552 2.00000 74 -11.5532 2.00000 75 -11.5345 2.00000 76 -11.5344 2.00000 77 -11.3528 2.00000 78 -11.3524 2.00000 79 -11.3089 2.00000 80 -11.3052 2.00000 81 -11.2969 2.00000 82 -11.2958 2.00000 83 -11.1880 2.00000 84 -11.1799 2.00000 85 -11.1508 2.00000 86 -11.1435 2.00000 87 -11.1183 2.00000 88 -11.1160 2.00000 89 -11.0992 2.00000 90 -11.0976 2.00000 91 -11.0955 2.00000 92 -11.0952 2.00000 93 -11.0812 2.00000 94 -11.0810 2.00000 95 -9.4948 2.00000 96 -9.3133 2.00000 97 -9.2689 2.00000 98 -9.1723 2.00000 99 -9.0875 2.00000 100 -8.8823 2.00000 101 -8.8557 2.00000 102 -8.7131 2.00000 103 -8.1235 2.00000 104 -8.0772 2.00000 105 -7.7754 2.00000 106 -7.7224 2.00000 107 -7.6910 2.00000 108 -7.6782 2.00000 109 -7.6772 2.00000 110 -7.6333 2.00000 111 -7.6053 2.00000 112 -7.5406 2.00000 113 -7.5346 2.00000 114 -7.5139 2.00000 115 -7.5001 2.00000 116 -7.4785 2.00000 117 -7.4459 2.00000 118 -7.4134 2.00000 119 -7.3573 2.00000 120 -7.3485 2.00000 121 -7.2484 2.00000 122 -7.1864 2.00000 123 -7.0818 2.00000 124 -7.0075 2.00000 125 -7.0019 2.00000 126 -6.9604 2.00000 127 -6.9498 2.00000 128 -6.8807 2.00000 129 -6.8166 2.00000 130 -6.7408 2.00000 131 -6.6240 2.00000 132 -6.6219 2.00000 133 -6.6210 2.00000 134 -6.5966 2.00000 135 -6.5266 2.00000 136 -6.4972 2.00000 137 -6.4393 2.00000 138 -6.3894 2.00000 139 -6.3562 2.00000 140 -6.2646 2.00000 141 -6.2432 2.00000 142 -6.2069 2.00000 143 -6.1215 2.00000 144 -6.1124 2.00000 145 -6.0055 2.00000 146 -5.9824 2.00000 147 -5.7995 2.00000 148 -5.7577 2.00000 149 -5.3825 2.00000 150 -5.3196 2.00000 151 -5.2793 2.00000 152 -5.2531 2.00000 153 -5.2518 2.00000 154 -5.1781 2.00000 155 -4.9660 2.00000 156 -4.8796 2.00000 157 -4.8645 2.00000 158 -4.6861 2.00000 159 -4.6692 2.00000 160 -4.6338 2.00000 161 -4.5758 2.00000 162 -4.4403 2.00000 163 -4.4381 2.00000 164 -4.4091 2.00000 165 -4.2804 2.00000 166 -4.2736 2.00000 167 -4.0907 2.00000 168 -4.0686 2.00000 169 -3.7804 2.00000 170 -3.6623 2.00000 171 -3.6518 2.00000 172 -3.6501 2.00000 173 -3.5402 2.00000 174 -3.5209 2.00000 175 -3.5111 2.00000 176 -3.4757 2.00000 177 -3.4712 2.00000 178 -3.4438 2.00000 179 -3.4136 2.00000 180 -3.3905 2.00000 181 -3.3888 2.00000 182 -3.3304 2.00000 183 -3.2832 2.00000 184 -3.2631 2.00000 185 -3.2459 2.00000 186 -3.2315 2.00000 187 -3.1917 2.00000 188 -3.1348 2.00000 189 -3.1121 2.00000 190 -3.0844 2.00000 191 -3.0521 2.00000 192 -3.0211 2.00000 193 -2.9832 2.00000 194 -2.9686 2.00000 195 -2.9540 2.00000 196 -2.8905 2.00000 197 -2.8677 2.00000 198 -2.8625 2.00000 199 -2.8146 2.00000 200 -2.7804 2.00000 201 -2.7613 2.00000 202 -2.6805 2.00000 203 -2.6261 2.00000 204 -2.6105 2.00000 205 -2.6010 2.00000 206 -2.5711 2.00000 207 -2.5478 2.00000 208 -2.5073 2.00000 209 -2.4524 2.00000 210 -2.4063 2.00000 211 -2.3746 2.00000 212 -2.3244 2.00000 213 -2.3053 2.00000 214 -2.2573 2.00000 215 -2.1514 2.00000 216 -2.1354 2.00000 217 -2.0673 2.00000 218 -2.0478 2.00000 219 -2.0237 2.00000 220 -1.9475 2.00000 221 -1.8941 2.00000 222 -1.8914 2.00000 223 -1.8139 2.00000 224 -1.8042 2.00000 225 -1.8019 2.00000 226 -1.7922 2.00000 227 -1.7613 2.00000 228 -1.7325 2.00000 229 -1.6808 2.00000 230 -1.6479 2.00000 231 -1.6116 2.00000 232 -1.6028 2.00000 233 -1.5688 2.00000 234 -1.5468 2.00000 235 -1.5020 2.00000 236 -1.4957 2.00000 237 -1.3671 2.00000 238 -1.3660 2.00000 239 -1.3536 2.00000 240 -1.3251 2.00000 241 -1.2671 2.00000 242 -1.2546 2.00000 243 -1.2542 2.00000 244 -1.2492 2.00000 245 -1.2177 2.00000 246 -1.1600 2.00000 247 -1.1594 2.00000 248 -1.1440 2.00000 249 -1.1146 2.00000 250 -1.0855 2.00000 251 -1.0824 2.00000 252 -1.0179 2.00000 253 -1.0149 2.00000 254 -1.0064 2.00000 255 -0.9874 2.00000 256 -0.9785 2.00000 257 -0.9672 2.00000 258 -0.9503 2.00000 259 -0.9203 2.00000 260 -0.9163 2.00000 261 -0.8969 2.00000 262 -0.8903 2.00000 263 -0.8724 2.00000 264 -0.8442 2.00000 265 -0.8394 2.00000 266 -0.8310 2.00000 267 -0.8236 2.00000 268 -0.8086 2.00000 269 -0.7911 2.00000 270 -0.7664 2.00000 271 -0.7336 2.00000 272 -0.7200 2.00000 273 -0.7092 2.00000 274 -0.6961 2.00000 275 -0.6076 2.00000 276 -0.6036 2.00000 277 -0.5950 2.00000 278 -0.5865 2.00000 279 -0.4363 2.00000 280 -0.4147 2.00000 281 4.6034 0.00000 282 5.7304 0.00000 283 5.8692 0.00000 284 6.2979 0.00000 285 6.5101 0.00000 286 6.5123 0.00000 287 6.5378 0.00000 288 6.7073 0.00000 289 6.7502 0.00000 290 6.8113 0.00000 291 7.0346 0.00000 292 7.0633 0.00000 293 7.0822 0.00000 294 7.1523 0.00000 295 7.2505 0.00000 296 7.2622 0.00000 297 7.3742 0.00000 298 7.4239 0.00000 299 7.4409 0.00000 300 7.5493 0.00000 301 7.6726 0.00000 302 7.6836 0.00000 303 7.7045 0.00000 304 7.7259 0.00000 305 7.8039 0.00000 306 7.8278 0.00000 307 7.8543 0.00000 308 7.8594 0.00000 309 7.8784 0.00000 310 7.9801 0.00000 311 7.9918 0.00000 312 7.9982 0.00000 313 8.0104 0.00000 314 8.0999 0.00000 315 8.1320 0.00000 316 8.1551 0.00000 317 8.1781 0.00000 318 8.1840 0.00000 319 8.2145 0.00000 320 8.2168 0.00000 321 8.2609 0.00000 322 8.2836 0.00000 323 8.2924 0.00000 324 8.3283 0.00000 325 8.4128 0.00000 326 8.4325 0.00000 327 8.5187 0.00000 328 8.5261 0.00000 329 8.5389 0.00000 330 8.6078 0.00000 331 8.6330 0.00000 332 8.6553 0.00000 333 8.6760 0.00000 334 8.6844 0.00000 335 8.7274 0.00000 336 8.7664 0.00000 337 8.7675 0.00000 338 8.8016 0.00000 339 8.8113 0.00000 340 8.8115 0.00000 341 8.8921 0.00000 342 8.9022 0.00000 343 8.9075 0.00000 344 9.0233 0.00000 345 9.0299 0.00000 346 9.0312 0.00000 347 9.0354 0.00000 348 9.0508 0.00000 349 9.0872 0.00000 350 9.1740 0.00000 351 9.1871 0.00000 352 9.2206 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0585 2.00000 2 -28.0585 2.00000 3 -27.8101 2.00000 4 -27.8101 2.00000 5 -27.6009 2.00000 6 -27.6009 2.00000 7 -27.5946 2.00000 8 -27.5946 2.00000 9 -23.4151 2.00000 10 -23.4074 2.00000 11 -23.3467 2.00000 12 -23.3422 2.00000 13 -23.1835 2.00000 14 -23.1741 2.00000 15 -23.1183 2.00000 16 -23.1128 2.00000 17 -20.2430 2.00000 18 -20.2288 2.00000 19 -19.8235 2.00000 20 -19.8062 2.00000 21 -19.8044 2.00000 22 -19.7991 2.00000 23 -19.7931 2.00000 24 -19.7745 2.00000 25 -19.7399 2.00000 26 -19.7216 2.00000 27 -19.6919 2.00000 28 -19.6911 2.00000 29 -19.6250 2.00000 30 -19.6243 2.00000 31 -19.5618 2.00000 32 -19.5612 2.00000 33 -19.5003 2.00000 34 -19.4854 2.00000 35 -19.4588 2.00000 36 -19.4158 2.00000 37 -19.2668 2.00000 38 -19.2355 2.00000 39 -19.2090 2.00000 40 -19.1881 2.00000 41 -19.1855 2.00000 42 -19.1760 2.00000 43 -19.1358 2.00000 44 -19.1245 2.00000 45 -19.1151 2.00000 46 -19.1124 2.00000 47 -19.0789 2.00000 48 -19.0715 2.00000 49 -19.0407 2.00000 50 -19.0191 2.00000 51 -19.0014 2.00000 52 -18.9931 2.00000 53 -18.9742 2.00000 54 -18.9570 2.00000 55 -18.9438 2.00000 56 -18.9164 2.00000 57 -18.9057 2.00000 58 -18.9046 2.00000 59 -18.8658 2.00000 60 -18.8458 2.00000 61 -18.8064 2.00000 62 -18.7865 2.00000 63 -13.5104 2.00000 64 -13.5101 2.00000 65 -13.0648 2.00000 66 -13.0642 2.00000 67 -12.9392 2.00000 68 -12.9385 2.00000 69 -12.8046 2.00000 70 -12.8040 2.00000 71 -11.5864 2.00000 72 -11.5858 2.00000 73 -11.5546 2.00000 74 -11.5538 2.00000 75 -11.5345 2.00000 76 -11.5344 2.00000 77 -11.3526 2.00000 78 -11.3526 2.00000 79 -11.3079 2.00000 80 -11.3069 2.00000 81 -11.2967 2.00000 82 -11.2959 2.00000 83 -11.1844 2.00000 84 -11.1841 2.00000 85 -11.1468 2.00000 86 -11.1468 2.00000 87 -11.1172 2.00000 88 -11.1171 2.00000 89 -11.0987 2.00000 90 -11.0981 2.00000 91 -11.0956 2.00000 92 -11.0953 2.00000 93 -11.0812 2.00000 94 -11.0811 2.00000 95 -9.4698 2.00000 96 -9.3792 2.00000 97 -9.2428 2.00000 98 -9.1447 2.00000 99 -9.0702 2.00000 100 -8.9304 2.00000 101 -8.8356 2.00000 102 -8.7191 2.00000 103 -8.1232 2.00000 104 -8.0783 2.00000 105 -7.7670 2.00000 106 -7.7348 2.00000 107 -7.6869 2.00000 108 -7.6795 2.00000 109 -7.6707 2.00000 110 -7.6466 2.00000 111 -7.5786 2.00000 112 -7.5715 2.00000 113 -7.5227 2.00000 114 -7.5182 2.00000 115 -7.4753 2.00000 116 -7.4738 2.00000 117 -7.4198 2.00000 118 -7.4161 2.00000 119 -7.3769 2.00000 120 -7.3574 2.00000 121 -7.1884 2.00000 122 -7.1644 2.00000 123 -7.1248 2.00000 124 -7.0970 2.00000 125 -7.0245 2.00000 126 -7.0045 2.00000 127 -6.9385 2.00000 128 -6.8618 2.00000 129 -6.7309 2.00000 130 -6.7219 2.00000 131 -6.6754 2.00000 132 -6.6494 2.00000 133 -6.5834 2.00000 134 -6.5424 2.00000 135 -6.5274 2.00000 136 -6.4967 2.00000 137 -6.4650 2.00000 138 -6.4270 2.00000 139 -6.3301 2.00000 140 -6.2894 2.00000 141 -6.2308 2.00000 142 -6.2088 2.00000 143 -6.1154 2.00000 144 -6.1143 2.00000 145 -6.0090 2.00000 146 -5.9761 2.00000 147 -5.7944 2.00000 148 -5.7645 2.00000 149 -5.3656 2.00000 150 -5.3348 2.00000 151 -5.2698 2.00000 152 -5.2685 2.00000 153 -5.2533 2.00000 154 -5.1838 2.00000 155 -4.9266 2.00000 156 -4.9169 2.00000 157 -4.8019 2.00000 158 -4.7511 2.00000 159 -4.6527 2.00000 160 -4.6476 2.00000 161 -4.5288 2.00000 162 -4.4646 2.00000 163 -4.4373 2.00000 164 -4.4175 2.00000 165 -4.2906 2.00000 166 -4.2715 2.00000 167 -4.0964 2.00000 168 -4.0625 2.00000 169 -3.7972 2.00000 170 -3.6763 2.00000 171 -3.6324 2.00000 172 -3.6299 2.00000 173 -3.5510 2.00000 174 -3.5249 2.00000 175 -3.5017 2.00000 176 -3.4944 2.00000 177 -3.4678 2.00000 178 -3.4650 2.00000 179 -3.4276 2.00000 180 -3.4039 2.00000 181 -3.3721 2.00000 182 -3.3372 2.00000 183 -3.2723 2.00000 184 -3.2533 2.00000 185 -3.2200 2.00000 186 -3.2127 2.00000 187 -3.1867 2.00000 188 -3.1322 2.00000 189 -3.1197 2.00000 190 -3.1005 2.00000 191 -3.0404 2.00000 192 -3.0111 2.00000 193 -2.9846 2.00000 194 -2.9593 2.00000 195 -2.9493 2.00000 196 -2.9211 2.00000 197 -2.8854 2.00000 198 -2.8780 2.00000 199 -2.8326 2.00000 200 -2.7671 2.00000 201 -2.7110 2.00000 202 -2.6889 2.00000 203 -2.6147 2.00000 204 -2.6125 2.00000 205 -2.5919 2.00000 206 -2.5840 2.00000 207 -2.5282 2.00000 208 -2.5141 2.00000 209 -2.4502 2.00000 210 -2.4167 2.00000 211 -2.3544 2.00000 212 -2.3512 2.00000 213 -2.2795 2.00000 214 -2.2707 2.00000 215 -2.1400 2.00000 216 -2.1259 2.00000 217 -2.0839 2.00000 218 -2.0707 2.00000 219 -2.0107 2.00000 220 -1.9683 2.00000 221 -1.9111 2.00000 222 -1.9052 2.00000 223 -1.8309 2.00000 224 -1.8129 2.00000 225 -1.7670 2.00000 226 -1.7566 2.00000 227 -1.7500 2.00000 228 -1.6973 2.00000 229 -1.6919 2.00000 230 -1.6716 2.00000 231 -1.6388 2.00000 232 -1.5886 2.00000 233 -1.5678 2.00000 234 -1.5271 2.00000 235 -1.5121 2.00000 236 -1.4892 2.00000 237 -1.3823 2.00000 238 -1.3473 2.00000 239 -1.3369 2.00000 240 -1.3206 2.00000 241 -1.2795 2.00000 242 -1.2759 2.00000 243 -1.2671 2.00000 244 -1.2554 2.00000 245 -1.2159 2.00000 246 -1.1626 2.00000 247 -1.1506 2.00000 248 -1.1367 2.00000 249 -1.1037 2.00000 250 -1.0913 2.00000 251 -1.0619 2.00000 252 -1.0586 2.00000 253 -1.0376 2.00000 254 -1.0251 2.00000 255 -0.9795 2.00000 256 -0.9657 2.00000 257 -0.9530 2.00000 258 -0.9408 2.00000 259 -0.9258 2.00000 260 -0.9023 2.00000 261 -0.8939 2.00000 262 -0.8870 2.00000 263 -0.8639 2.00000 264 -0.8475 2.00000 265 -0.8396 2.00000 266 -0.8216 2.00000 267 -0.8118 2.00000 268 -0.8107 2.00000 269 -0.7838 2.00000 270 -0.7704 2.00000 271 -0.7486 2.00000 272 -0.7480 2.00000 273 -0.7135 2.00000 274 -0.6948 2.00000 275 -0.6391 2.00000 276 -0.6055 2.00000 277 -0.5986 2.00000 278 -0.5314 2.00000 279 -0.4420 2.00000 280 -0.4290 2.00000 281 4.9161 0.00000 282 5.1653 0.00000 283 6.0252 0.00000 284 6.1867 0.00000 285 6.4155 0.00000 286 6.5755 0.00000 287 6.5788 0.00000 288 6.6570 0.00000 289 6.8653 0.00000 290 6.8980 0.00000 291 7.0595 0.00000 292 7.0804 0.00000 293 7.2214 0.00000 294 7.2475 0.00000 295 7.2805 0.00000 296 7.3289 0.00000 297 7.3632 0.00000 298 7.4530 0.00000 299 7.4609 0.00000 300 7.5268 0.00000 301 7.6203 0.00000 302 7.6381 0.00000 303 7.6729 0.00000 304 7.7072 0.00000 305 7.7300 0.00000 306 7.7885 0.00000 307 7.8523 0.00000 308 7.8860 0.00000 309 7.9220 0.00000 310 7.9530 0.00000 311 7.9641 0.00000 312 7.9886 0.00000 313 8.0053 0.00000 314 8.0601 0.00000 315 8.0733 0.00000 316 8.1363 0.00000 317 8.1541 0.00000 318 8.1653 0.00000 319 8.2108 0.00000 320 8.2439 0.00000 321 8.2905 0.00000 322 8.2921 0.00000 323 8.3780 0.00000 324 8.3829 0.00000 325 8.3899 0.00000 326 8.4333 0.00000 327 8.4471 0.00000 328 8.4697 0.00000 329 8.5325 0.00000 330 8.5414 0.00000 331 8.5750 0.00000 332 8.6039 0.00000 333 8.6502 0.00000 334 8.6567 0.00000 335 8.7202 0.00000 336 8.7450 0.00000 337 8.7585 0.00000 338 8.8138 0.00000 339 8.8412 0.00000 340 8.8801 0.00000 341 8.9181 0.00000 342 8.9286 0.00000 343 8.9777 0.00000 344 8.9831 0.00000 345 9.0013 0.00000 346 9.0070 0.00000 347 9.0861 0.00000 348 9.1091 0.00000 349 9.1573 0.00000 350 9.1604 0.00000 351 9.1754 0.00000 352 9.2099 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0585 2.00000 2 -28.0585 2.00000 3 -27.8101 2.00000 4 -27.8101 2.00000 5 -27.6010 2.00000 6 -27.6009 2.00000 7 -27.5947 2.00000 8 -27.5945 2.00000 9 -23.4143 2.00000 10 -23.4082 2.00000 11 -23.3477 2.00000 12 -23.3414 2.00000 13 -23.1840 2.00000 14 -23.1736 2.00000 15 -23.1179 2.00000 16 -23.1133 2.00000 17 -20.2431 2.00000 18 -20.2288 2.00000 19 -19.8195 2.00000 20 -19.8090 2.00000 21 -19.8040 2.00000 22 -19.7993 2.00000 23 -19.7908 2.00000 24 -19.7792 2.00000 25 -19.7427 2.00000 26 -19.7165 2.00000 27 -19.6930 2.00000 28 -19.6909 2.00000 29 -19.6299 2.00000 30 -19.6211 2.00000 31 -19.5620 2.00000 32 -19.5610 2.00000 33 -19.5000 2.00000 34 -19.4863 2.00000 35 -19.4580 2.00000 36 -19.4157 2.00000 37 -19.2617 2.00000 38 -19.2396 2.00000 39 -19.2091 2.00000 40 -19.1965 2.00000 41 -19.1865 2.00000 42 -19.1691 2.00000 43 -19.1324 2.00000 44 -19.1269 2.00000 45 -19.1175 2.00000 46 -19.1122 2.00000 47 -19.0863 2.00000 48 -19.0508 2.00000 49 -19.0504 2.00000 50 -19.0140 2.00000 51 -19.0093 2.00000 52 -18.9929 2.00000 53 -18.9745 2.00000 54 -18.9559 2.00000 55 -18.9434 2.00000 56 -18.9160 2.00000 57 -18.9072 2.00000 58 -18.9037 2.00000 59 -18.8653 2.00000 60 -18.8462 2.00000 61 -18.8070 2.00000 62 -18.7860 2.00000 63 -13.5108 2.00000 64 -13.5097 2.00000 65 -13.0653 2.00000 66 -13.0638 2.00000 67 -12.9393 2.00000 68 -12.9383 2.00000 69 -12.8057 2.00000 70 -12.8027 2.00000 71 -11.5866 2.00000 72 -11.5857 2.00000 73 -11.5543 2.00000 74 -11.5541 2.00000 75 -11.5346 2.00000 76 -11.5343 2.00000 77 -11.3528 2.00000 78 -11.3524 2.00000 79 -11.3079 2.00000 80 -11.3066 2.00000 81 -11.2968 2.00000 82 -11.2964 2.00000 83 -11.1883 2.00000 84 -11.1792 2.00000 85 -11.1503 2.00000 86 -11.1448 2.00000 87 -11.1187 2.00000 88 -11.1156 2.00000 89 -11.0996 2.00000 90 -11.0969 2.00000 91 -11.0961 2.00000 92 -11.0950 2.00000 93 -11.0813 2.00000 94 -11.0811 2.00000 95 -9.4977 2.00000 96 -9.3014 2.00000 97 -9.2522 2.00000 98 -9.1424 2.00000 99 -9.1130 2.00000 100 -8.9235 2.00000 101 -8.9015 2.00000 102 -8.6522 2.00000 103 -8.1228 2.00000 104 -8.0822 2.00000 105 -7.7591 2.00000 106 -7.7403 2.00000 107 -7.7019 2.00000 108 -7.6917 2.00000 109 -7.6467 2.00000 110 -7.6398 2.00000 111 -7.6274 2.00000 112 -7.5354 2.00000 113 -7.5264 2.00000 114 -7.5064 2.00000 115 -7.4669 2.00000 116 -7.4572 2.00000 117 -7.4567 2.00000 118 -7.3976 2.00000 119 -7.3702 2.00000 120 -7.3619 2.00000 121 -7.2294 2.00000 122 -7.1733 2.00000 123 -7.1213 2.00000 124 -7.0494 2.00000 125 -7.0336 2.00000 126 -6.9799 2.00000 127 -6.9516 2.00000 128 -6.8368 2.00000 129 -6.8320 2.00000 130 -6.7504 2.00000 131 -6.6174 2.00000 132 -6.6028 2.00000 133 -6.5859 2.00000 134 -6.5397 2.00000 135 -6.5158 2.00000 136 -6.4999 2.00000 137 -6.4613 2.00000 138 -6.4558 2.00000 139 -6.3537 2.00000 140 -6.2687 2.00000 141 -6.2339 2.00000 142 -6.2002 2.00000 143 -6.1247 2.00000 144 -6.1101 2.00000 145 -6.0157 2.00000 146 -5.9671 2.00000 147 -5.7892 2.00000 148 -5.7710 2.00000 149 -5.3804 2.00000 150 -5.2985 2.00000 151 -5.2962 2.00000 152 -5.2877 2.00000 153 -5.2232 2.00000 154 -5.1863 2.00000 155 -4.9511 2.00000 156 -4.8962 2.00000 157 -4.7848 2.00000 158 -4.7248 2.00000 159 -4.7162 2.00000 160 -4.6159 2.00000 161 -4.5189 2.00000 162 -4.5084 2.00000 163 -4.4325 2.00000 164 -4.3984 2.00000 165 -4.2989 2.00000 166 -4.2736 2.00000 167 -4.0935 2.00000 168 -4.0621 2.00000 169 -3.8093 2.00000 170 -3.6515 2.00000 171 -3.6438 2.00000 172 -3.6436 2.00000 173 -3.5376 2.00000 174 -3.5259 2.00000 175 -3.5091 2.00000 176 -3.4969 2.00000 177 -3.4739 2.00000 178 -3.4356 2.00000 179 -3.4332 2.00000 180 -3.4165 2.00000 181 -3.3852 2.00000 182 -3.3291 2.00000 183 -3.2586 2.00000 184 -3.2576 2.00000 185 -3.2447 2.00000 186 -3.2139 2.00000 187 -3.1575 2.00000 188 -3.1432 2.00000 189 -3.1337 2.00000 190 -3.0819 2.00000 191 -3.0445 2.00000 192 -3.0258 2.00000 193 -2.9759 2.00000 194 -2.9647 2.00000 195 -2.9211 2.00000 196 -2.9197 2.00000 197 -2.9091 2.00000 198 -2.8770 2.00000 199 -2.7815 2.00000 200 -2.7681 2.00000 201 -2.7181 2.00000 202 -2.6600 2.00000 203 -2.6249 2.00000 204 -2.6087 2.00000 205 -2.6012 2.00000 206 -2.5971 2.00000 207 -2.5629 2.00000 208 -2.4856 2.00000 209 -2.4468 2.00000 210 -2.4262 2.00000 211 -2.3930 2.00000 212 -2.3211 2.00000 213 -2.2724 2.00000 214 -2.2607 2.00000 215 -2.1601 2.00000 216 -2.1168 2.00000 217 -2.0715 2.00000 218 -2.0599 2.00000 219 -2.0394 2.00000 220 -1.9754 2.00000 221 -1.8980 2.00000 222 -1.8651 2.00000 223 -1.8413 2.00000 224 -1.8108 2.00000 225 -1.8047 2.00000 226 -1.7641 2.00000 227 -1.7465 2.00000 228 -1.7370 2.00000 229 -1.6854 2.00000 230 -1.6526 2.00000 231 -1.6374 2.00000 232 -1.5710 2.00000 233 -1.5697 2.00000 234 -1.5264 2.00000 235 -1.5163 2.00000 236 -1.4834 2.00000 237 -1.3889 2.00000 238 -1.3438 2.00000 239 -1.3336 2.00000 240 -1.3160 2.00000 241 -1.3141 2.00000 242 -1.2707 2.00000 243 -1.2567 2.00000 244 -1.2464 2.00000 245 -1.2389 2.00000 246 -1.1677 2.00000 247 -1.1457 2.00000 248 -1.1303 2.00000 249 -1.1121 2.00000 250 -1.0814 2.00000 251 -1.0598 2.00000 252 -1.0405 2.00000 253 -1.0210 2.00000 254 -1.0054 2.00000 255 -0.9848 2.00000 256 -0.9780 2.00000 257 -0.9698 2.00000 258 -0.9467 2.00000 259 -0.9127 2.00000 260 -0.8946 2.00000 261 -0.8926 2.00000 262 -0.8809 2.00000 263 -0.8802 2.00000 264 -0.8766 2.00000 265 -0.8500 2.00000 266 -0.8381 2.00000 267 -0.8079 2.00000 268 -0.7939 2.00000 269 -0.7789 2.00000 270 -0.7622 2.00000 271 -0.7496 2.00000 272 -0.7342 2.00000 273 -0.7248 2.00000 274 -0.6953 2.00000 275 -0.6379 2.00000 276 -0.6171 2.00000 277 -0.5973 2.00000 278 -0.5373 2.00000 279 -0.4346 2.00000 280 -0.4229 2.00000 281 5.0935 0.00000 282 5.3268 0.00000 283 5.4485 0.00000 284 6.0831 0.00000 285 6.3863 0.00000 286 6.5631 0.00000 287 6.7325 0.00000 288 6.8763 0.00000 289 6.8892 0.00000 290 6.9073 0.00000 291 7.0872 0.00000 292 7.1119 0.00000 293 7.2845 0.00000 294 7.3009 0.00000 295 7.3191 0.00000 296 7.3551 0.00000 297 7.3559 0.00000 298 7.4607 0.00000 299 7.4710 0.00000 300 7.4899 0.00000 301 7.5221 0.00000 302 7.6274 0.00000 303 7.6892 0.00000 304 7.7289 0.00000 305 7.7811 0.00000 306 7.8051 0.00000 307 7.8180 0.00000 308 7.8639 0.00000 309 7.9144 0.00000 310 7.9380 0.00000 311 7.9561 0.00000 312 7.9746 0.00000 313 7.9880 0.00000 314 8.0060 0.00000 315 8.0974 0.00000 316 8.1054 0.00000 317 8.1671 0.00000 318 8.1916 0.00000 319 8.2291 0.00000 320 8.2473 0.00000 321 8.2663 0.00000 322 8.3183 0.00000 323 8.3324 0.00000 324 8.3879 0.00000 325 8.4061 0.00000 326 8.4090 0.00000 327 8.4424 0.00000 328 8.5313 0.00000 329 8.5380 0.00000 330 8.5597 0.00000 331 8.5805 0.00000 332 8.6079 0.00000 333 8.6309 0.00000 334 8.6526 0.00000 335 8.7016 0.00000 336 8.7079 0.00000 337 8.7845 0.00000 338 8.7860 0.00000 339 8.8008 0.00000 340 8.8311 0.00000 341 8.8353 0.00000 342 8.8384 0.00000 343 8.9324 0.00000 344 8.9437 0.00000 345 8.9781 0.00000 346 8.9966 0.00000 347 9.0014 0.00000 348 9.1598 0.00000 349 9.1718 0.00000 350 9.1902 0.00000 351 9.1960 0.00000 352 9.2081 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0585 2.00000 2 -28.0585 2.00000 3 -27.8101 2.00000 4 -27.8101 2.00000 5 -27.6009 2.00000 6 -27.6009 2.00000 7 -27.5947 2.00000 8 -27.5946 2.00000 9 -23.4155 2.00000 10 -23.4061 2.00000 11 -23.3457 2.00000 12 -23.3429 2.00000 13 -23.1833 2.00000 14 -23.1749 2.00000 15 -23.1190 2.00000 16 -23.1124 2.00000 17 -20.2368 2.00000 18 -20.2353 2.00000 19 -19.8241 2.00000 20 -19.8206 2.00000 21 -19.8077 2.00000 22 -19.7989 2.00000 23 -19.7979 2.00000 24 -19.7555 2.00000 25 -19.7419 2.00000 26 -19.7150 2.00000 27 -19.6913 2.00000 28 -19.6820 2.00000 29 -19.6291 2.00000 30 -19.6222 2.00000 31 -19.5633 2.00000 32 -19.5585 2.00000 33 -19.5072 2.00000 34 -19.4825 2.00000 35 -19.4745 2.00000 36 -19.4005 2.00000 37 -19.2678 2.00000 38 -19.2274 2.00000 39 -19.2102 2.00000 40 -19.1838 2.00000 41 -19.1831 2.00000 42 -19.1828 2.00000 43 -19.1315 2.00000 44 -19.1224 2.00000 45 -19.1201 2.00000 46 -19.1019 2.00000 47 -19.0760 2.00000 48 -19.0729 2.00000 49 -19.0572 2.00000 50 -19.0157 2.00000 51 -19.0151 2.00000 52 -18.9843 2.00000 53 -18.9736 2.00000 54 -18.9569 2.00000 55 -18.9457 2.00000 56 -18.9178 2.00000 57 -18.9083 2.00000 58 -18.9049 2.00000 59 -18.8660 2.00000 60 -18.8444 2.00000 61 -18.8057 2.00000 62 -18.7864 2.00000 63 -13.5139 2.00000 64 -13.5130 2.00000 65 -13.0591 2.00000 66 -13.0582 2.00000 67 -12.9403 2.00000 68 -12.9376 2.00000 69 -12.8059 2.00000 70 -12.8021 2.00000 71 -11.5870 2.00000 72 -11.5861 2.00000 73 -11.5551 2.00000 74 -11.5538 2.00000 75 -11.5379 2.00000 76 -11.5373 2.00000 77 -11.3525 2.00000 78 -11.3521 2.00000 79 -11.3093 2.00000 80 -11.3054 2.00000 81 -11.2970 2.00000 82 -11.2956 2.00000 83 -11.1893 2.00000 84 -11.1807 2.00000 85 -11.1506 2.00000 86 -11.1432 2.00000 87 -11.1188 2.00000 88 -11.1158 2.00000 89 -11.0981 2.00000 90 -11.0977 2.00000 91 -11.0968 2.00000 92 -11.0950 2.00000 93 -11.0813 2.00000 94 -11.0800 2.00000 95 -9.4242 2.00000 96 -9.2502 2.00000 97 -9.2281 2.00000 98 -9.1988 2.00000 99 -9.0242 2.00000 100 -8.9741 2.00000 101 -8.9662 2.00000 102 -8.7795 2.00000 103 -8.1136 2.00000 104 -8.0896 2.00000 105 -7.7866 2.00000 106 -7.7574 2.00000 107 -7.6896 2.00000 108 -7.6881 2.00000 109 -7.6501 2.00000 110 -7.6464 2.00000 111 -7.5810 2.00000 112 -7.5568 2.00000 113 -7.5421 2.00000 114 -7.5124 2.00000 115 -7.4707 2.00000 116 -7.4672 2.00000 117 -7.4441 2.00000 118 -7.4194 2.00000 119 -7.4105 2.00000 120 -7.2973 2.00000 121 -7.2182 2.00000 122 -7.2063 2.00000 123 -7.1477 2.00000 124 -7.0737 2.00000 125 -6.9824 2.00000 126 -6.9021 2.00000 127 -6.8971 2.00000 128 -6.8657 2.00000 129 -6.7667 2.00000 130 -6.6902 2.00000 131 -6.6889 2.00000 132 -6.6253 2.00000 133 -6.5717 2.00000 134 -6.5633 2.00000 135 -6.5547 2.00000 136 -6.4989 2.00000 137 -6.3695 2.00000 138 -6.3639 2.00000 139 -6.3546 2.00000 140 -6.3059 2.00000 141 -6.2991 2.00000 142 -6.1950 2.00000 143 -6.1685 2.00000 144 -6.1489 2.00000 145 -5.9878 2.00000 146 -5.9868 2.00000 147 -5.7925 2.00000 148 -5.7483 2.00000 149 -5.3963 2.00000 150 -5.2951 2.00000 151 -5.2739 2.00000 152 -5.2684 2.00000 153 -5.1903 2.00000 154 -5.1840 2.00000 155 -4.9913 2.00000 156 -4.9012 2.00000 157 -4.8365 2.00000 158 -4.6981 2.00000 159 -4.6417 2.00000 160 -4.6243 2.00000 161 -4.5848 2.00000 162 -4.4602 2.00000 163 -4.4489 2.00000 164 -4.3940 2.00000 165 -4.2394 2.00000 166 -4.1926 2.00000 167 -4.1863 2.00000 168 -4.1545 2.00000 169 -3.7756 2.00000 170 -3.7504 2.00000 171 -3.7153 2.00000 172 -3.6194 2.00000 173 -3.5494 2.00000 174 -3.5476 2.00000 175 -3.4713 2.00000 176 -3.4616 2.00000 177 -3.4400 2.00000 178 -3.4176 2.00000 179 -3.3987 2.00000 180 -3.3857 2.00000 181 -3.2901 2.00000 182 -3.2819 2.00000 183 -3.2326 2.00000 184 -3.2209 2.00000 185 -3.2069 2.00000 186 -3.1675 2.00000 187 -3.1598 2.00000 188 -3.1196 2.00000 189 -3.1064 2.00000 190 -3.0988 2.00000 191 -3.0826 2.00000 192 -3.0384 2.00000 193 -2.9898 2.00000 194 -2.9870 2.00000 195 -2.9618 2.00000 196 -2.8940 2.00000 197 -2.8740 2.00000 198 -2.8662 2.00000 199 -2.8478 2.00000 200 -2.8113 2.00000 201 -2.7433 2.00000 202 -2.6745 2.00000 203 -2.6717 2.00000 204 -2.6618 2.00000 205 -2.6572 2.00000 206 -2.6072 2.00000 207 -2.5781 2.00000 208 -2.5502 2.00000 209 -2.4420 2.00000 210 -2.4285 2.00000 211 -2.3412 2.00000 212 -2.3040 2.00000 213 -2.2667 2.00000 214 -2.2470 2.00000 215 -2.2300 2.00000 216 -2.1571 2.00000 217 -2.0777 2.00000 218 -2.0621 2.00000 219 -1.9881 2.00000 220 -1.9300 2.00000 221 -1.8901 2.00000 222 -1.8282 2.00000 223 -1.8151 2.00000 224 -1.8096 2.00000 225 -1.7772 2.00000 226 -1.7725 2.00000 227 -1.7007 2.00000 228 -1.6749 2.00000 229 -1.6631 2.00000 230 -1.6371 2.00000 231 -1.6319 2.00000 232 -1.6215 2.00000 233 -1.5960 2.00000 234 -1.5888 2.00000 235 -1.5439 2.00000 236 -1.5148 2.00000 237 -1.3595 2.00000 238 -1.3572 2.00000 239 -1.3279 2.00000 240 -1.3047 2.00000 241 -1.2967 2.00000 242 -1.2654 2.00000 243 -1.2579 2.00000 244 -1.2283 2.00000 245 -1.2075 2.00000 246 -1.1635 2.00000 247 -1.1352 2.00000 248 -1.1317 2.00000 249 -1.1131 2.00000 250 -1.0972 2.00000 251 -1.0782 2.00000 252 -1.0284 2.00000 253 -1.0262 2.00000 254 -1.0131 2.00000 255 -0.9958 2.00000 256 -0.9811 2.00000 257 -0.9558 2.00000 258 -0.9398 2.00000 259 -0.9323 2.00000 260 -0.9299 2.00000 261 -0.9161 2.00000 262 -0.8996 2.00000 263 -0.8859 2.00000 264 -0.8730 2.00000 265 -0.8524 2.00000 266 -0.8213 2.00000 267 -0.8176 2.00000 268 -0.8066 2.00000 269 -0.8057 2.00000 270 -0.7981 2.00000 271 -0.7970 2.00000 272 -0.7222 2.00000 273 -0.7098 2.00000 274 -0.6773 2.00000 275 -0.6079 2.00000 276 -0.6074 2.00000 277 -0.5912 2.00000 278 -0.5791 2.00000 279 -0.4398 2.00000 280 -0.4071 2.00000 281 5.1525 0.00000 282 5.4050 0.00000 283 6.1016 0.00000 284 6.1468 0.00000 285 6.1899 0.00000 286 6.3876 0.00000 287 6.7467 0.00000 288 6.7649 0.00000 289 6.8301 0.00000 290 6.8788 0.00000 291 6.8996 0.00000 292 7.0188 0.00000 293 7.0551 0.00000 294 7.1321 0.00000 295 7.1506 0.00000 296 7.2549 0.00000 297 7.3596 0.00000 298 7.3794 0.00000 299 7.4237 0.00000 300 7.5900 0.00000 301 7.6229 0.00000 302 7.6259 0.00000 303 7.6745 0.00000 304 7.7120 0.00000 305 7.7275 0.00000 306 7.7427 0.00000 307 7.7821 0.00000 308 7.8073 0.00000 309 7.9170 0.00000 310 7.9434 0.00000 311 7.9641 0.00000 312 8.0189 0.00000 313 8.0272 0.00000 314 8.0756 0.00000 315 8.0782 0.00000 316 8.1262 0.00000 317 8.1611 0.00000 318 8.2140 0.00000 319 8.2159 0.00000 320 8.2173 0.00000 321 8.2776 0.00000 322 8.3262 0.00000 323 8.3895 0.00000 324 8.4263 0.00000 325 8.4619 0.00000 326 8.4835 0.00000 327 8.5512 0.00000 328 8.5705 0.00000 329 8.5811 0.00000 330 8.6378 0.00000 331 8.6498 0.00000 332 8.7125 0.00000 333 8.7233 0.00000 334 8.7921 0.00000 335 8.7969 0.00000 336 8.8133 0.00000 337 8.8139 0.00000 338 8.8489 0.00000 339 8.8610 0.00000 340 8.8807 0.00000 341 8.8961 0.00000 342 8.9074 0.00000 343 8.9274 0.00000 344 8.9559 0.00000 345 8.9677 0.00000 346 9.0708 0.00000 347 9.0875 0.00000 348 9.0988 0.00000 349 9.1016 0.00000 350 9.1250 0.00000 351 9.1530 0.00000 352 9.1902 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0585 2.00000 2 -28.0585 2.00000 3 -27.8101 2.00000 4 -27.8101 2.00000 5 -27.6009 2.00000 6 -27.6009 2.00000 7 -27.5946 2.00000 8 -27.5946 2.00000 9 -23.4147 2.00000 10 -23.4070 2.00000 11 -23.3466 2.00000 12 -23.3420 2.00000 13 -23.1839 2.00000 14 -23.1744 2.00000 15 -23.1186 2.00000 16 -23.1130 2.00000 17 -20.2369 2.00000 18 -20.2354 2.00000 19 -19.8298 2.00000 20 -19.8140 2.00000 21 -19.8082 2.00000 22 -19.8027 2.00000 23 -19.7898 2.00000 24 -19.7591 2.00000 25 -19.7476 2.00000 26 -19.7084 2.00000 27 -19.6910 2.00000 28 -19.6853 2.00000 29 -19.6265 2.00000 30 -19.6252 2.00000 31 -19.5612 2.00000 32 -19.5610 2.00000 33 -19.5072 2.00000 34 -19.4830 2.00000 35 -19.4733 2.00000 36 -19.4015 2.00000 37 -19.2621 2.00000 38 -19.2347 2.00000 39 -19.2100 2.00000 40 -19.1885 2.00000 41 -19.1839 2.00000 42 -19.1762 2.00000 43 -19.1312 2.00000 44 -19.1251 2.00000 45 -19.1175 2.00000 46 -19.1015 2.00000 47 -19.0809 2.00000 48 -19.0680 2.00000 49 -19.0511 2.00000 50 -19.0342 2.00000 51 -19.0001 2.00000 52 -18.9887 2.00000 53 -18.9739 2.00000 54 -18.9562 2.00000 55 -18.9453 2.00000 56 -18.9180 2.00000 57 -18.9072 2.00000 58 -18.9056 2.00000 59 -18.8656 2.00000 60 -18.8453 2.00000 61 -18.8061 2.00000 62 -18.7862 2.00000 63 -13.5135 2.00000 64 -13.5134 2.00000 65 -13.0589 2.00000 66 -13.0584 2.00000 67 -12.9392 2.00000 68 -12.9387 2.00000 69 -12.8040 2.00000 70 -12.8039 2.00000 71 -11.5869 2.00000 72 -11.5864 2.00000 73 -11.5549 2.00000 74 -11.5540 2.00000 75 -11.5377 2.00000 76 -11.5375 2.00000 77 -11.3523 2.00000 78 -11.3522 2.00000 79 -11.3081 2.00000 80 -11.3071 2.00000 81 -11.2967 2.00000 82 -11.2959 2.00000 83 -11.1855 2.00000 84 -11.1851 2.00000 85 -11.1467 2.00000 86 -11.1467 2.00000 87 -11.1173 2.00000 88 -11.1171 2.00000 89 -11.0982 2.00000 90 -11.0978 2.00000 91 -11.0960 2.00000 92 -11.0958 2.00000 93 -11.0806 2.00000 94 -11.0805 2.00000 95 -9.4259 2.00000 96 -9.2364 2.00000 97 -9.2261 2.00000 98 -9.2035 2.00000 99 -9.0279 2.00000 100 -8.9824 2.00000 101 -8.9683 2.00000 102 -8.7744 2.00000 103 -8.1135 2.00000 104 -8.0897 2.00000 105 -7.7967 2.00000 106 -7.7396 2.00000 107 -7.6946 2.00000 108 -7.6764 2.00000 109 -7.6593 2.00000 110 -7.6413 2.00000 111 -7.6106 2.00000 112 -7.5702 2.00000 113 -7.5369 2.00000 114 -7.4827 2.00000 115 -7.4763 2.00000 116 -7.4660 2.00000 117 -7.4603 2.00000 118 -7.4257 2.00000 119 -7.3654 2.00000 120 -7.2980 2.00000 121 -7.2166 2.00000 122 -7.2080 2.00000 123 -7.1628 2.00000 124 -7.0817 2.00000 125 -6.9922 2.00000 126 -6.9122 2.00000 127 -6.8861 2.00000 128 -6.8582 2.00000 129 -6.7425 2.00000 130 -6.7271 2.00000 131 -6.6810 2.00000 132 -6.6395 2.00000 133 -6.5613 2.00000 134 -6.5488 2.00000 135 -6.5470 2.00000 136 -6.5248 2.00000 137 -6.3748 2.00000 138 -6.3578 2.00000 139 -6.3298 2.00000 140 -6.3178 2.00000 141 -6.2895 2.00000 142 -6.1791 2.00000 143 -6.1790 2.00000 144 -6.1653 2.00000 145 -5.9972 2.00000 146 -5.9735 2.00000 147 -5.7832 2.00000 148 -5.7606 2.00000 149 -5.3653 2.00000 150 -5.3086 2.00000 151 -5.2855 2.00000 152 -5.2452 2.00000 153 -5.2231 2.00000 154 -5.1887 2.00000 155 -4.9518 2.00000 156 -4.9513 2.00000 157 -4.7871 2.00000 158 -4.7368 2.00000 159 -4.6554 2.00000 160 -4.6204 2.00000 161 -4.5328 2.00000 162 -4.4726 2.00000 163 -4.4433 2.00000 164 -4.4255 2.00000 165 -4.2365 2.00000 166 -4.2060 2.00000 167 -4.1927 2.00000 168 -4.1477 2.00000 169 -3.7751 2.00000 170 -3.7536 2.00000 171 -3.7076 2.00000 172 -3.6187 2.00000 173 -3.5697 2.00000 174 -3.5281 2.00000 175 -3.4924 2.00000 176 -3.4403 2.00000 177 -3.4390 2.00000 178 -3.4194 2.00000 179 -3.3955 2.00000 180 -3.3874 2.00000 181 -3.3273 2.00000 182 -3.2424 2.00000 183 -3.2271 2.00000 184 -3.1991 2.00000 185 -3.1974 2.00000 186 -3.1929 2.00000 187 -3.1481 2.00000 188 -3.1463 2.00000 189 -3.1234 2.00000 190 -3.0719 2.00000 191 -3.0635 2.00000 192 -3.0608 2.00000 193 -3.0041 2.00000 194 -2.9358 2.00000 195 -2.9275 2.00000 196 -2.9253 2.00000 197 -2.8774 2.00000 198 -2.8492 2.00000 199 -2.8228 2.00000 200 -2.8207 2.00000 201 -2.7525 2.00000 202 -2.7435 2.00000 203 -2.6666 2.00000 204 -2.6654 2.00000 205 -2.6309 2.00000 206 -2.6176 2.00000 207 -2.5847 2.00000 208 -2.5682 2.00000 209 -2.4219 2.00000 210 -2.3941 2.00000 211 -2.3353 2.00000 212 -2.3335 2.00000 213 -2.2486 2.00000 214 -2.2458 2.00000 215 -2.2427 2.00000 216 -2.1523 2.00000 217 -2.0913 2.00000 218 -2.0652 2.00000 219 -1.9963 2.00000 220 -1.9410 2.00000 221 -1.8787 2.00000 222 -1.8303 2.00000 223 -1.8124 2.00000 224 -1.8073 2.00000 225 -1.7929 2.00000 226 -1.7874 2.00000 227 -1.7179 2.00000 228 -1.6653 2.00000 229 -1.6520 2.00000 230 -1.6416 2.00000 231 -1.6378 2.00000 232 -1.6088 2.00000 233 -1.6062 2.00000 234 -1.5713 2.00000 235 -1.5183 2.00000 236 -1.5094 2.00000 237 -1.3771 2.00000 238 -1.3339 2.00000 239 -1.3241 2.00000 240 -1.3214 2.00000 241 -1.3126 2.00000 242 -1.2686 2.00000 243 -1.2516 2.00000 244 -1.2361 2.00000 245 -1.2223 2.00000 246 -1.1651 2.00000 247 -1.1402 2.00000 248 -1.1294 2.00000 249 -1.1072 2.00000 250 -1.0838 2.00000 251 -1.0757 2.00000 252 -1.0590 2.00000 253 -1.0240 2.00000 254 -1.0008 2.00000 255 -0.9878 2.00000 256 -0.9739 2.00000 257 -0.9626 2.00000 258 -0.9415 2.00000 259 -0.9195 2.00000 260 -0.9125 2.00000 261 -0.8912 2.00000 262 -0.8872 2.00000 263 -0.8869 2.00000 264 -0.8561 2.00000 265 -0.8558 2.00000 266 -0.8440 2.00000 267 -0.8221 2.00000 268 -0.8094 2.00000 269 -0.8045 2.00000 270 -0.8036 2.00000 271 -0.7811 2.00000 272 -0.7641 2.00000 273 -0.7045 2.00000 274 -0.6889 2.00000 275 -0.6371 2.00000 276 -0.6092 2.00000 277 -0.5979 2.00000 278 -0.5264 2.00000 279 -0.4374 2.00000 280 -0.4272 2.00000 281 5.2994 0.00000 282 5.6820 0.00000 283 5.7163 0.00000 284 5.7737 0.00000 285 6.3124 0.00000 286 6.4591 0.00000 287 6.6142 0.00000 288 6.6625 0.00000 289 6.8451 0.00000 290 6.8642 0.00000 291 7.0434 0.00000 292 7.1261 0.00000 293 7.1372 0.00000 294 7.1732 0.00000 295 7.2099 0.00000 296 7.3324 0.00000 297 7.3476 0.00000 298 7.4203 0.00000 299 7.4787 0.00000 300 7.5278 0.00000 301 7.5400 0.00000 302 7.6161 0.00000 303 7.6237 0.00000 304 7.7413 0.00000 305 7.7642 0.00000 306 7.8172 0.00000 307 7.8623 0.00000 308 7.8939 0.00000 309 7.9005 0.00000 310 7.9130 0.00000 311 7.9619 0.00000 312 7.9867 0.00000 313 7.9954 0.00000 314 8.0582 0.00000 315 8.0787 0.00000 316 8.1242 0.00000 317 8.1286 0.00000 318 8.1681 0.00000 319 8.1876 0.00000 320 8.2372 0.00000 321 8.3049 0.00000 322 8.3577 0.00000 323 8.4080 0.00000 324 8.4372 0.00000 325 8.4395 0.00000 326 8.4529 0.00000 327 8.5091 0.00000 328 8.5313 0.00000 329 8.5763 0.00000 330 8.5817 0.00000 331 8.5936 0.00000 332 8.6416 0.00000 333 8.6598 0.00000 334 8.7267 0.00000 335 8.7683 0.00000 336 8.7706 0.00000 337 8.7860 0.00000 338 8.8161 0.00000 339 8.8618 0.00000 340 8.8666 0.00000 341 8.8942 0.00000 342 8.9407 0.00000 343 9.0140 0.00000 344 9.0213 0.00000 345 9.0534 0.00000 346 9.0592 0.00000 347 9.0641 0.00000 348 9.1108 0.00000 349 9.1438 0.00000 350 9.2128 0.00000 351 9.2328 0.00000 352 9.2405 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0585 2.00000 2 -28.0585 2.00000 3 -27.8101 2.00000 4 -27.8101 2.00000 5 -27.6009 2.00000 6 -27.6009 2.00000 7 -27.5947 2.00000 8 -27.5946 2.00000 9 -23.4139 2.00000 10 -23.4078 2.00000 11 -23.3476 2.00000 12 -23.3412 2.00000 13 -23.1843 2.00000 14 -23.1739 2.00000 15 -23.1181 2.00000 16 -23.1135 2.00000 17 -20.2369 2.00000 18 -20.2354 2.00000 19 -19.8297 2.00000 20 -19.8159 2.00000 21 -19.8076 2.00000 22 -19.8013 2.00000 23 -19.7830 2.00000 24 -19.7613 2.00000 25 -19.7565 2.00000 26 -19.6985 2.00000 27 -19.6914 2.00000 28 -19.6910 2.00000 29 -19.6262 2.00000 30 -19.6256 2.00000 31 -19.5640 2.00000 32 -19.5589 2.00000 33 -19.5064 2.00000 34 -19.4830 2.00000 35 -19.4732 2.00000 36 -19.4023 2.00000 37 -19.2554 2.00000 38 -19.2398 2.00000 39 -19.2102 2.00000 40 -19.1972 2.00000 41 -19.1847 2.00000 42 -19.1692 2.00000 43 -19.1297 2.00000 44 -19.1275 2.00000 45 -19.1153 2.00000 46 -19.1012 2.00000 47 -19.0860 2.00000 48 -19.0698 2.00000 49 -19.0425 2.00000 50 -19.0217 2.00000 51 -19.0155 2.00000 52 -18.9871 2.00000 53 -18.9743 2.00000 54 -18.9572 2.00000 55 -18.9459 2.00000 56 -18.9185 2.00000 57 -18.9056 2.00000 58 -18.9056 2.00000 59 -18.8645 2.00000 60 -18.8462 2.00000 61 -18.8065 2.00000 62 -18.7859 2.00000 63 -13.5138 2.00000 64 -13.5131 2.00000 65 -13.0587 2.00000 66 -13.0586 2.00000 67 -12.9396 2.00000 68 -12.9381 2.00000 69 -12.8059 2.00000 70 -12.8019 2.00000 71 -11.5869 2.00000 72 -11.5866 2.00000 73 -11.5560 2.00000 74 -11.5529 2.00000 75 -11.5377 2.00000 76 -11.5375 2.00000 77 -11.3525 2.00000 78 -11.3520 2.00000 79 -11.3083 2.00000 80 -11.3067 2.00000 81 -11.2966 2.00000 82 -11.2965 2.00000 83 -11.1899 2.00000 84 -11.1799 2.00000 85 -11.1501 2.00000 86 -11.1445 2.00000 87 -11.1192 2.00000 88 -11.1152 2.00000 89 -11.0984 2.00000 90 -11.0976 2.00000 91 -11.0971 2.00000 92 -11.0946 2.00000 93 -11.0813 2.00000 94 -11.0799 2.00000 95 -9.4270 2.00000 96 -9.2286 2.00000 97 -9.2222 2.00000 98 -9.1985 2.00000 99 -9.0516 2.00000 100 -8.9761 2.00000 101 -8.9700 2.00000 102 -8.7701 2.00000 103 -8.1143 2.00000 104 -8.0906 2.00000 105 -7.8032 2.00000 106 -7.7157 2.00000 107 -7.7019 2.00000 108 -7.6715 2.00000 109 -7.6603 2.00000 110 -7.6294 2.00000 111 -7.6162 2.00000 112 -7.6117 2.00000 113 -7.5003 2.00000 114 -7.4908 2.00000 115 -7.4884 2.00000 116 -7.4711 2.00000 117 -7.4540 2.00000 118 -7.4333 2.00000 119 -7.3420 2.00000 120 -7.3022 2.00000 121 -7.1996 2.00000 122 -7.1968 2.00000 123 -7.1944 2.00000 124 -7.0966 2.00000 125 -6.9885 2.00000 126 -6.8893 2.00000 127 -6.8776 2.00000 128 -6.8624 2.00000 129 -6.7595 2.00000 130 -6.7293 2.00000 131 -6.6983 2.00000 132 -6.6008 2.00000 133 -6.5964 2.00000 134 -6.5866 2.00000 135 -6.5312 2.00000 136 -6.5013 2.00000 137 -6.3753 2.00000 138 -6.3358 2.00000 139 -6.3351 2.00000 140 -6.3187 2.00000 141 -6.2788 2.00000 142 -6.2112 2.00000 143 -6.1723 2.00000 144 -6.1520 2.00000 145 -6.0119 2.00000 146 -5.9563 2.00000 147 -5.7756 2.00000 148 -5.7737 2.00000 149 -5.3500 2.00000 150 -5.2838 2.00000 151 -5.2795 2.00000 152 -5.2583 2.00000 153 -5.2551 2.00000 154 -5.1792 2.00000 155 -4.9809 2.00000 156 -4.9367 2.00000 157 -4.7980 2.00000 158 -4.7171 2.00000 159 -4.6810 2.00000 160 -4.5922 2.00000 161 -4.5096 2.00000 162 -4.4819 2.00000 163 -4.4752 2.00000 164 -4.4225 2.00000 165 -4.2314 2.00000 166 -4.2069 2.00000 167 -4.1944 2.00000 168 -4.1572 2.00000 169 -3.7720 2.00000 170 -3.7502 2.00000 171 -3.7184 2.00000 172 -3.6323 2.00000 173 -3.5603 2.00000 174 -3.5101 2.00000 175 -3.4886 2.00000 176 -3.4404 2.00000 177 -3.4342 2.00000 178 -3.4115 2.00000 179 -3.3948 2.00000 180 -3.3871 2.00000 181 -3.2832 2.00000 182 -3.2808 2.00000 183 -3.2568 2.00000 184 -3.2165 2.00000 185 -3.2141 2.00000 186 -3.1512 2.00000 187 -3.1208 2.00000 188 -3.1191 2.00000 189 -3.0936 2.00000 190 -3.0901 2.00000 191 -3.0686 2.00000 192 -3.0685 2.00000 193 -3.0373 2.00000 194 -2.9686 2.00000 195 -2.9648 2.00000 196 -2.8945 2.00000 197 -2.8664 2.00000 198 -2.8432 2.00000 199 -2.8274 2.00000 200 -2.8114 2.00000 201 -2.7366 2.00000 202 -2.7102 2.00000 203 -2.6838 2.00000 204 -2.6745 2.00000 205 -2.6463 2.00000 206 -2.5904 2.00000 207 -2.5747 2.00000 208 -2.5635 2.00000 209 -2.4693 2.00000 210 -2.3911 2.00000 211 -2.3553 2.00000 212 -2.3064 2.00000 213 -2.2525 2.00000 214 -2.2484 2.00000 215 -2.2259 2.00000 216 -2.1454 2.00000 217 -2.0889 2.00000 218 -2.0814 2.00000 219 -1.9945 2.00000 220 -1.9432 2.00000 221 -1.8919 2.00000 222 -1.8313 2.00000 223 -1.8306 2.00000 224 -1.8085 2.00000 225 -1.7998 2.00000 226 -1.7822 2.00000 227 -1.7011 2.00000 228 -1.6784 2.00000 229 -1.6498 2.00000 230 -1.6475 2.00000 231 -1.6370 2.00000 232 -1.6049 2.00000 233 -1.5924 2.00000 234 -1.5709 2.00000 235 -1.5242 2.00000 236 -1.4860 2.00000 237 -1.3893 2.00000 238 -1.3420 2.00000 239 -1.3292 2.00000 240 -1.3221 2.00000 241 -1.2989 2.00000 242 -1.2873 2.00000 243 -1.2766 2.00000 244 -1.2429 2.00000 245 -1.2014 2.00000 246 -1.1693 2.00000 247 -1.1388 2.00000 248 -1.1361 2.00000 249 -1.1185 2.00000 250 -1.0788 2.00000 251 -1.0521 2.00000 252 -1.0456 2.00000 253 -0.9967 2.00000 254 -0.9865 2.00000 255 -0.9804 2.00000 256 -0.9745 2.00000 257 -0.9534 2.00000 258 -0.9465 2.00000 259 -0.9314 2.00000 260 -0.9069 2.00000 261 -0.9007 2.00000 262 -0.8940 2.00000 263 -0.8871 2.00000 264 -0.8798 2.00000 265 -0.8725 2.00000 266 -0.8300 2.00000 267 -0.8277 2.00000 268 -0.8196 2.00000 269 -0.7959 2.00000 270 -0.7866 2.00000 271 -0.7803 2.00000 272 -0.7540 2.00000 273 -0.7159 2.00000 274 -0.6900 2.00000 275 -0.6444 2.00000 276 -0.6229 2.00000 277 -0.5923 2.00000 278 -0.5296 2.00000 279 -0.4282 2.00000 280 -0.4247 2.00000 281 5.3896 0.00000 282 5.6560 0.00000 283 5.8356 0.00000 284 5.9215 0.00000 285 5.9733 0.00000 286 6.2294 0.00000 287 6.4991 0.00000 288 6.6845 0.00000 289 6.8310 0.00000 290 6.8868 0.00000 291 7.1200 0.00000 292 7.1283 0.00000 293 7.2245 0.00000 294 7.2946 0.00000 295 7.3037 0.00000 296 7.3167 0.00000 297 7.3818 0.00000 298 7.4303 0.00000 299 7.4482 0.00000 300 7.5251 0.00000 301 7.5705 0.00000 302 7.7115 0.00000 303 7.7193 0.00000 304 7.7500 0.00000 305 7.7803 0.00000 306 7.7832 0.00000 307 7.7986 0.00000 308 7.8457 0.00000 309 7.8912 0.00000 310 7.9373 0.00000 311 7.9855 0.00000 312 8.0246 0.00000 313 8.0531 0.00000 314 8.0955 0.00000 315 8.0976 0.00000 316 8.1091 0.00000 317 8.1194 0.00000 318 8.2075 0.00000 319 8.2137 0.00000 320 8.2340 0.00000 321 8.2380 0.00000 322 8.2541 0.00000 323 8.3007 0.00000 324 8.3441 0.00000 325 8.4171 0.00000 326 8.4373 0.00000 327 8.4880 0.00000 328 8.5816 0.00000 329 8.5880 0.00000 330 8.5901 0.00000 331 8.6129 0.00000 332 8.6188 0.00000 333 8.6290 0.00000 334 8.6926 0.00000 335 8.7080 0.00000 336 8.7480 0.00000 337 8.7746 0.00000 338 8.8278 0.00000 339 8.8303 0.00000 340 8.8571 0.00000 341 8.8937 0.00000 342 8.9060 0.00000 343 8.9591 0.00000 344 9.0294 0.00000 345 9.0456 0.00000 346 9.0617 0.00000 347 9.1484 0.00000 348 9.1553 0.00000 349 9.2053 0.00000 350 9.2223 0.00000 351 9.2832 0.00000 352 9.3458 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.720 0.136 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.136 -2.150 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.743 0.000 -0.000 -16.497 0.000 -0.000 -0.001 -0.001 0.000 -16.747 0.001 0.000 -16.501 0.001 -0.002 -0.003 -0.000 0.001 -16.748 -0.000 0.001 -16.501 0.000 0.000 -16.497 0.000 -0.000 -16.247 0.000 -0.000 -0.001 -0.001 0.000 -16.501 0.001 0.000 -16.251 0.001 -0.002 -0.003 -0.000 0.001 -16.501 -0.000 0.001 -16.251 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.002 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.012 -0.041 0.000 0.013 0.042 0.000 0.000 0.001 -0.001 0.001 -0.006 0.220 0.000 0.072 0.082 0.000 -0.063 -0.058 0.000 0.000 0.000 -0.001 -0.003 0.000 0.000 3.483 0.000 0.000 -1.440 0.000 0.000 0.042 0.003 0.000 0.000 0.000 -0.012 0.072 0.000 3.210 -0.019 0.000 -1.216 0.027 0.000 0.000 0.036 -0.010 -0.005 -0.041 0.082 0.000 -0.019 3.199 0.000 0.027 -1.204 0.000 0.000 -0.030 -0.015 0.007 0.000 0.000 -1.440 0.000 0.000 1.408 0.000 0.000 -0.033 -0.003 0.000 0.000 0.000 0.013 -0.063 0.000 -1.216 0.027 0.000 1.233 -0.035 0.000 0.000 -0.030 0.012 0.005 0.042 -0.058 0.000 0.027 -1.204 0.000 -0.035 1.219 0.000 0.000 0.024 0.014 -0.003 0.000 0.000 0.042 0.000 0.000 -0.033 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000 -0.003 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.036 -0.030 0.000 -0.030 0.024 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.010 -0.015 0.000 0.012 0.014 0.000 0.000 0.001 0.003 -0.000 0.001 -0.003 0.000 -0.005 0.007 0.000 0.005 -0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2980639 Edisp (eV): -12.53151 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1154.21180 1154.21180 1154.21180 Ewald -5319.71480 -8096.45483 -7556.18302 0.00000 -0.00000 387.60464 Hartree 5849.84244 3988.86803 4246.84888 -0.00001 0.00001 336.32126 E(xc) -2509.31706 -2514.30629 -2511.90299 0.00016 0.00002 0.83387 Local -8799.05948 -4353.51817 -5024.79342 0.00170 -0.00000 -735.76228 n-local -687.99047 -696.57351 -692.61142 -0.01401 0.00022 -2.54974 augment 156.75526 168.60358 159.47970 -0.00043 -0.00003 1.87637 Kinetic 10168.50097 10363.38463 10238.51571 0.06384 0.00326 11.04690 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.48414 -14.41111 -13.87577 -0.00000 0.00000 0.45953 ------------------------------------------------------------------------------------- Total -0.25548 -0.19588 -0.31055 0.00000 0.00000 -0.16943 in kB -0.27360 -0.20977 -0.33258 0.00000 0.00000 -0.18145 external pressure = -0.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1496.03 direct lattice vectors reciprocal lattice vectors 19.665851679 0.000000000 -0.167680048 0.050890235 -0.062245421 0.004769853 9.832925840 8.032719415 -0.083840024 0.000000000 0.124490842 0.000000000 -0.888345754 0.000000000 9.477886328 0.000900335 0.000000000 0.105593143 length of vectors 19.666566525 12.697166649 9.519426843 0.080542286 0.124490842 0.105596982 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.138E+03 -.160E-05 0.619E+02 0.137E+03 0.108E-11 -.623E+02 0.102E+01 0.000E+00 0.368E+00 -.310E-02 0.291E-06 0.901E-03 0.138E+03 0.160E-05 -.619E+02 -.137E+03 -.464E-11 0.623E+02 -.102E+01 0.000E+00 -.368E+00 0.310E-02 -.291E-06 -.901E-03 -.142E+03 -.153E-06 0.823E+02 0.141E+03 0.585E-11 -.820E+02 0.652E+00 0.169E-20 -.301E+00 -.411E-02 -.194E-06 -.910E-02 0.142E+03 0.153E-06 -.823E+02 -.141E+03 -.496E-11 0.820E+02 -.652E+00 -.169E-20 0.301E+00 0.411E-02 0.194E-06 0.910E-02 -.266E+02 -.727E+02 -.719E+02 0.261E+02 0.721E+02 0.723E+02 0.464E+00 0.560E+00 -.294E+00 -.470E-02 -.276E-02 -.764E-02 0.266E+02 -.727E+02 0.719E+02 -.261E+02 0.721E+02 -.723E+02 -.464E+00 0.560E+00 0.294E+00 0.470E-02 -.276E-02 0.764E-02 0.266E+02 0.727E+02 0.719E+02 -.261E+02 -.721E+02 -.723E+02 -.464E+00 -.560E+00 0.294E+00 0.470E-02 0.276E-02 0.764E-02 -.266E+02 0.727E+02 -.719E+02 0.261E+02 -.721E+02 0.723E+02 0.464E+00 -.560E+00 -.294E+00 -.470E-02 0.276E-02 -.764E-02 -.599E-12 -.915E-14 -.218E-11 -.111E-14 -.131E-11 0.517E-12 0.698E-24 0.000E+00 -.414E-24 -.150E-12 -.653E-12 -.976E-12 -.179E-13 0.894E-13 0.197E-13 0.319E-12 -.619E-13 0.339E-13 0.284E-24 0.000E+00 0.000E+00 0.663E-12 0.152E-12 0.116E-11 -.553E-13 -.120E-13 0.122E-13 -.186E-11 0.194E-11 -.235E-11 0.310E-24 0.000E+00 -.827E-24 -.565E-12 0.834E-13 -.802E-12 -.515E-12 -.492E-12 0.195E-11 -.293E-11 -.137E-11 -.157E-11 -.620E-24 0.000E+00 -.827E-24 0.224E-12 0.370E-12 -.575E-12 0.360E+01 0.675E+00 0.300E+01 -.356E+01 -.382E+00 -.328E+01 -.407E-01 -.285E+00 0.295E+00 -.218E-03 0.102E-03 0.210E-02 -.360E+01 0.675E+00 -.300E+01 0.356E+01 -.382E+00 0.328E+01 0.407E-01 -.285E+00 -.295E+00 0.218E-03 0.102E-03 -.210E-02 -.360E+01 -.675E+00 -.300E+01 0.356E+01 0.382E+00 0.328E+01 0.407E-01 0.285E+00 -.295E+00 0.218E-03 -.102E-03 -.210E-02 0.360E+01 -.675E+00 0.300E+01 -.356E+01 0.382E+00 -.328E+01 -.407E-01 0.285E+00 0.295E+00 -.218E-03 -.102E-03 0.210E-02 -.542E+02 0.242E+01 -.862E+01 0.530E+02 -.470E+01 0.855E+01 0.129E+01 0.226E+01 0.100E+00 -.356E-02 0.753E-03 -.498E-03 0.542E+02 0.242E+01 0.862E+01 -.530E+02 -.470E+01 -.855E+01 -.129E+01 0.226E+01 -.100E+00 0.356E-02 0.753E-03 0.499E-03 0.542E+02 -.242E+01 0.862E+01 -.530E+02 0.470E+01 -.855E+01 -.129E+01 -.226E+01 -.100E+00 0.356E-02 -.753E-03 0.498E-03 -.542E+02 -.242E+01 -.862E+01 0.530E+02 0.470E+01 0.855E+01 0.129E+01 -.226E+01 0.100E+00 -.356E-02 -.753E-03 -.499E-03 0.536E+02 -.953E+01 0.489E+00 -.560E+02 0.109E+02 -.608E-01 0.233E+01 -.143E+01 -.398E+00 0.412E-03 -.127E-02 0.387E-03 -.536E+02 -.953E+01 -.489E+00 0.560E+02 0.109E+02 0.608E-01 -.233E+01 -.143E+01 0.398E+00 -.413E-03 -.127E-02 -.388E-03 -.536E+02 0.953E+01 -.489E+00 0.560E+02 -.109E+02 0.608E-01 -.233E+01 0.143E+01 0.398E+00 -.412E-03 0.127E-02 -.387E-03 0.536E+02 0.953E+01 0.489E+00 -.560E+02 -.109E+02 -.608E-01 0.233E+01 0.143E+01 -.398E+00 0.413E-03 0.127E-02 0.388E-03 -.728E+01 -.263E-05 -.505E+02 0.693E+01 0.317E-11 0.508E+02 0.336E+00 0.000E+00 -.324E+00 -.361E-03 -.132E-06 0.235E-02 0.728E+01 0.263E-05 0.505E+02 -.693E+01 -.365E-11 -.508E+02 -.336E+00 0.000E+00 0.324E+00 0.361E-03 0.132E-06 -.235E-02 0.107E+02 0.185E-05 0.444E+02 -.107E+02 -.457E-11 -.449E+02 0.396E-01 -.542E-19 0.513E+00 -.303E-03 -.144E-06 -.360E-02 -.107E+02 -.185E-05 -.444E+02 0.107E+02 0.248E-11 0.449E+02 -.396E-01 0.542E-19 -.513E+00 0.303E-03 0.144E-06 0.360E-02 0.197E+02 -.799E+02 0.338E+02 -.199E+02 0.801E+02 -.343E+02 0.296E+00 -.166E+00 0.420E+00 0.744E-04 -.208E-02 0.533E-02 -.197E+02 -.799E+02 -.338E+02 0.199E+02 0.801E+02 0.343E+02 -.296E+00 -.166E+00 -.420E+00 -.744E-04 -.208E-02 -.534E-02 -.197E+02 0.799E+02 -.338E+02 0.199E+02 -.801E+02 0.343E+02 -.296E+00 0.166E+00 -.420E+00 -.744E-04 0.208E-02 -.533E-02 0.197E+02 0.799E+02 0.338E+02 -.199E+02 -.801E+02 -.343E+02 0.296E+00 0.166E+00 0.420E+00 0.744E-04 0.208E-02 0.534E-02 0.233E+02 -.217E+03 0.109E+03 -.345E+02 0.252E+03 -.130E+03 0.113E+02 -.348E+02 0.209E+02 -.564E-03 -.236E-02 0.494E-03 -.233E+02 -.217E+03 -.109E+03 0.345E+02 0.252E+03 0.130E+03 -.113E+02 -.348E+02 -.209E+02 0.564E-03 -.236E-02 -.494E-03 -.233E+02 0.217E+03 -.109E+03 0.345E+02 -.252E+03 0.130E+03 -.113E+02 0.348E+02 -.209E+02 0.564E-03 0.236E-02 -.494E-03 0.233E+02 0.217E+03 0.109E+03 -.345E+02 -.252E+03 -.130E+03 0.113E+02 0.348E+02 0.209E+02 -.564E-03 0.236E-02 0.494E-03 0.126E+02 0.223E+03 0.108E+03 -.213E+02 -.260E+03 -.130E+03 0.885E+01 0.371E+02 0.226E+02 -.335E-02 -.319E-02 0.518E-02 -.126E+02 0.223E+03 -.108E+03 0.213E+02 -.260E+03 0.130E+03 -.885E+01 0.371E+02 -.226E+02 0.335E-02 -.319E-02 -.518E-02 -.126E+02 -.223E+03 -.108E+03 0.213E+02 0.260E+03 0.130E+03 -.885E+01 -.371E+02 -.226E+02 0.335E-02 0.319E-02 -.518E-02 0.126E+02 -.223E+03 0.108E+03 -.213E+02 0.260E+03 -.130E+03 0.885E+01 -.371E+02 0.226E+02 -.335E-02 0.319E-02 0.518E-02 0.334E+02 0.192E+02 -.235E+03 -.468E+02 -.212E+02 0.276E+03 0.136E+02 0.199E+01 -.407E+02 -.321E-02 0.195E-02 -.613E-02 -.334E+02 0.192E+02 0.235E+03 0.468E+02 -.212E+02 -.276E+03 -.136E+02 0.199E+01 0.407E+02 0.321E-02 0.195E-02 0.613E-02 -.334E+02 -.192E+02 0.235E+03 0.468E+02 0.212E+02 -.276E+03 -.136E+02 -.199E+01 0.407E+02 0.321E-02 -.195E-02 0.613E-02 0.334E+02 -.192E+02 -.235E+03 -.468E+02 0.212E+02 0.276E+03 0.136E+02 -.199E+01 -.407E+02 -.321E-02 -.195E-02 -.613E-02 -.924E+01 -.201E+03 0.985E+02 0.581E+00 0.235E+03 -.115E+03 0.875E+01 -.340E+02 0.165E+02 0.177E-03 -.490E-02 -.572E-03 0.924E+01 -.201E+03 -.985E+02 -.581E+00 0.235E+03 0.115E+03 -.875E+01 -.340E+02 -.165E+02 -.177E-03 -.490E-02 0.573E-03 0.924E+01 0.201E+03 -.985E+02 -.581E+00 -.235E+03 0.115E+03 -.875E+01 0.340E+02 -.165E+02 -.177E-03 0.490E-02 0.572E-03 -.924E+01 0.201E+03 0.985E+02 0.581E+00 -.235E+03 -.115E+03 0.875E+01 0.340E+02 0.165E+02 0.177E-03 0.490E-02 -.573E-03 0.880E+01 0.190E+03 0.104E+03 -.178E+02 -.223E+03 -.120E+03 0.909E+01 0.328E+02 0.159E+02 -.115E-02 0.714E-02 -.482E-02 -.880E+01 0.190E+03 -.104E+03 0.178E+02 -.223E+03 0.120E+03 -.909E+01 0.328E+02 -.159E+02 0.115E-02 0.714E-02 0.482E-02 -.880E+01 -.190E+03 -.104E+03 0.178E+02 0.223E+03 0.120E+03 -.909E+01 -.328E+02 -.159E+02 0.115E-02 -.714E-02 0.482E-02 0.880E+01 -.190E+03 0.104E+03 -.178E+02 0.223E+03 -.120E+03 0.909E+01 -.328E+02 0.159E+02 -.115E-02 -.714E-02 -.482E-02 0.242E+02 -.258E+02 -.208E+03 -.360E+02 0.289E+02 0.246E+03 0.117E+02 -.309E+01 -.384E+02 -.240E-02 -.533E-02 -.103E-02 -.242E+02 -.258E+02 0.208E+03 0.360E+02 0.289E+02 -.246E+03 -.117E+02 -.309E+01 0.384E+02 0.240E-02 -.533E-02 0.103E-02 -.242E+02 0.258E+02 0.208E+03 0.360E+02 -.289E+02 -.246E+03 -.117E+02 0.309E+01 0.384E+02 0.240E-02 0.533E-02 0.103E-02 0.242E+02 0.258E+02 -.208E+03 -.360E+02 -.289E+02 0.246E+03 0.117E+02 0.309E+01 -.384E+02 -.240E-02 0.533E-02 -.103E-02 -.243E+03 -.510E+02 -.891E+01 0.283E+03 0.581E+02 0.125E+02 -.400E+02 -.708E+01 -.360E+01 0.297E-03 -.518E-03 -.354E-02 0.243E+03 -.510E+02 0.891E+01 -.283E+03 0.581E+02 -.125E+02 0.400E+02 -.708E+01 0.360E+01 -.298E-03 -.519E-03 0.354E-02 0.243E+03 0.510E+02 0.891E+01 -.283E+03 -.581E+02 -.125E+02 0.400E+02 0.708E+01 0.360E+01 -.297E-03 0.518E-03 0.354E-02 -.243E+03 0.510E+02 -.891E+01 0.283E+03 -.581E+02 0.125E+02 -.400E+02 0.708E+01 -.360E+01 0.298E-03 0.519E-03 -.354E-02 -.277E+03 0.118E+02 0.114E+02 0.324E+03 -.131E+02 -.115E+02 -.470E+02 0.127E+01 0.742E-01 -.860E-02 0.105E-02 0.132E-03 0.277E+03 0.118E+02 -.114E+02 -.324E+03 -.131E+02 0.115E+02 0.470E+02 0.127E+01 -.742E-01 0.860E-02 0.105E-02 -.133E-03 0.277E+03 -.118E+02 -.114E+02 -.324E+03 0.131E+02 0.115E+02 0.470E+02 -.127E+01 -.742E-01 0.860E-02 -.105E-02 -.132E-03 -.277E+03 -.118E+02 0.114E+02 0.324E+03 0.131E+02 -.115E+02 -.470E+02 -.127E+01 0.742E-01 -.860E-02 -.105E-02 0.133E-03 0.138E+02 -.400E-05 -.108E+03 -.409E+02 0.372E-12 0.830E+02 0.269E+02 0.000E+00 0.254E+02 0.126E-02 -.317E-06 -.894E-02 -.138E+02 0.400E-05 0.108E+03 0.409E+02 -.129E-11 -.830E+02 -.269E+02 0.000E+00 -.254E+02 -.126E-02 0.317E-06 0.894E-02 0.609E+01 0.549E-05 -.109E+03 -.123E+02 0.280E-12 0.764E+02 0.612E+01 0.000E+00 0.328E+02 0.133E-01 -.515E-06 -.165E-01 -.609E+01 -.549E-05 0.109E+03 0.123E+02 -.481E-11 -.764E+02 -.612E+01 0.000E+00 -.328E+02 -.133E-01 0.515E-06 0.165E-01 0.220E+02 0.570E+02 -.877E+01 -.256E+02 -.231E+02 0.118E+01 0.366E+01 -.339E+02 0.764E+01 -.248E-02 -.341E-02 -.879E-02 -.220E+02 0.570E+02 0.877E+01 0.256E+02 -.231E+02 -.118E+01 -.366E+01 -.339E+02 -.764E+01 0.248E-02 -.341E-02 0.879E-02 -.220E+02 -.570E+02 0.877E+01 0.256E+02 0.231E+02 -.118E+01 -.366E+01 0.339E+02 -.764E+01 0.248E-02 0.341E-02 0.879E-02 0.220E+02 -.570E+02 -.877E+01 -.256E+02 0.231E+02 0.118E+01 0.366E+01 0.339E+02 0.764E+01 -.248E-02 0.341E-02 -.879E-02 0.169E+02 -.104E+03 0.163E+03 -.498E+02 0.963E+02 -.185E+03 0.330E+02 0.812E+01 0.225E+02 0.691E-02 0.179E-02 0.996E-02 -.169E+02 -.104E+03 -.163E+03 0.498E+02 0.963E+02 0.185E+03 -.330E+02 0.812E+01 -.225E+02 -.691E-02 0.179E-02 -.996E-02 -.169E+02 0.104E+03 -.163E+03 0.498E+02 -.963E+02 0.185E+03 -.330E+02 -.812E+01 -.225E+02 -.691E-02 -.179E-02 -.996E-02 0.169E+02 0.104E+03 0.163E+03 -.498E+02 -.963E+02 -.185E+03 0.330E+02 -.812E+01 0.225E+02 0.691E-02 -.179E-02 0.996E-02 -.126E+02 0.658E+02 0.110E+03 -.831E+01 -.358E+02 -.122E+03 0.209E+02 -.299E+02 0.128E+02 0.142E-02 0.304E-02 -.863E-02 0.126E+02 0.658E+02 -.110E+03 0.831E+01 -.358E+02 0.122E+03 -.209E+02 -.299E+02 -.128E+02 -.142E-02 0.304E-02 0.863E-02 0.126E+02 -.658E+02 -.110E+03 0.831E+01 0.358E+02 0.122E+03 -.209E+02 0.299E+02 -.128E+02 -.142E-02 -.304E-02 0.863E-02 -.126E+02 -.658E+02 0.110E+03 -.831E+01 0.358E+02 -.122E+03 0.209E+02 0.299E+02 0.128E+02 0.142E-02 -.304E-02 -.863E-02 -.229E+02 0.287E+02 -.314E+02 0.428E+02 -.592E+01 0.447E+02 -.198E+02 -.228E+02 -.133E+02 -.908E-03 0.424E-02 0.275E-02 0.229E+02 0.287E+02 0.314E+02 -.428E+02 -.592E+01 -.447E+02 0.198E+02 -.228E+02 0.133E+02 0.908E-03 0.424E-02 -.275E-02 0.229E+02 -.287E+02 0.314E+02 -.428E+02 0.592E+01 -.447E+02 0.198E+02 0.228E+02 0.133E+02 0.908E-03 -.424E-02 -.275E-02 -.229E+02 -.287E+02 -.314E+02 0.428E+02 0.592E+01 0.447E+02 -.198E+02 0.228E+02 -.133E+02 -.908E-03 -.424E-02 0.275E-02 0.345E+02 0.112E-04 -.580E+02 -.616E+02 0.859E-12 0.347E+02 0.271E+02 0.000E+00 0.232E+02 0.337E-02 0.250E-07 -.201E-02 -.345E+02 -.112E-04 0.580E+02 0.616E+02 -.119E-11 -.347E+02 -.271E+02 0.000E+00 -.232E+02 -.337E-02 -.250E-07 0.201E-02 -.737E+02 -.359E-05 -.695E+01 0.816E+02 0.153E-12 0.560E+01 -.777E+01 0.000E+00 0.140E+01 -.636E-03 -.657E-07 -.198E-03 0.737E+02 0.359E-05 0.695E+01 -.816E+02 -.240E-12 -.560E+01 0.777E+01 0.000E+00 -.140E+01 0.636E-03 0.657E-07 0.198E-03 0.118E+01 0.639E-06 -.963E+02 -.162E+01 -.491E-13 0.105E+03 0.377E+00 0.000E+00 -.823E+01 -.507E-03 -.306E-07 0.783E-03 -.118E+01 -.639E-06 0.963E+02 0.162E+01 -.197E-12 -.105E+03 -.377E+00 0.000E+00 0.823E+01 0.507E-03 0.306E-07 -.783E-03 -.535E+02 -.144E-05 -.339E+02 0.603E+02 0.267E-12 0.365E+02 -.678E+01 0.000E+00 -.248E+01 -.286E-03 -.161E-07 -.204E-02 0.535E+02 0.144E-05 0.339E+02 -.603E+02 -.783E-12 -.365E+02 0.678E+01 0.000E+00 0.248E+01 0.286E-03 0.161E-07 0.204E-02 0.450E+02 0.271E-05 -.925E+02 -.498E+02 -.327E-12 0.993E+02 0.470E+01 0.000E+00 -.692E+01 -.657E-04 -.596E-07 -.974E-03 -.450E+02 -.271E-05 0.925E+02 0.498E+02 -.372E-12 -.993E+02 -.470E+01 0.000E+00 0.692E+01 0.657E-04 0.596E-07 0.974E-03 -.352E+02 0.311E+02 -.475E+02 0.396E+02 -.333E+02 0.525E+02 -.434E+01 0.222E+01 -.501E+01 -.321E-03 -.127E-03 -.129E-02 0.352E+02 0.311E+02 0.475E+02 -.396E+02 -.333E+02 -.525E+02 0.434E+01 0.222E+01 0.501E+01 0.321E-03 -.127E-03 0.129E-02 0.352E+02 -.311E+02 0.475E+02 -.396E+02 0.333E+02 -.525E+02 0.434E+01 -.222E+01 0.501E+01 0.321E-03 0.127E-03 0.129E-02 -.352E+02 -.311E+02 -.475E+02 0.396E+02 0.333E+02 0.525E+02 -.434E+01 -.222E+01 -.501E+01 -.321E-03 0.127E-03 -.129E-02 0.427E+02 0.661E+02 0.213E+02 -.472E+02 -.723E+02 -.237E+02 0.447E+01 0.608E+01 0.238E+01 0.835E-04 0.584E-03 -.253E-03 -.427E+02 0.661E+02 -.213E+02 0.472E+02 -.723E+02 0.237E+02 -.447E+01 0.608E+01 -.238E+01 -.835E-04 0.584E-03 0.253E-03 -.427E+02 -.661E+02 -.213E+02 0.472E+02 0.723E+02 0.237E+02 -.447E+01 -.608E+01 -.238E+01 -.835E-04 -.584E-03 0.253E-03 0.427E+02 -.661E+02 0.213E+02 -.472E+02 0.723E+02 -.237E+02 0.447E+01 -.608E+01 0.238E+01 0.835E-04 -.584E-03 -.253E-03 -.657E+02 -.180E+02 0.400E+02 0.729E+02 0.178E+02 -.427E+02 -.723E+01 0.269E+00 0.269E+01 -.905E-03 -.386E-03 0.166E-02 0.657E+02 -.180E+02 -.400E+02 -.729E+02 0.178E+02 0.427E+02 0.723E+01 0.269E+00 -.269E+01 0.905E-03 -.386E-03 -.166E-02 0.657E+02 0.180E+02 -.400E+02 -.729E+02 -.178E+02 0.427E+02 0.723E+01 -.269E+00 -.269E+01 0.905E-03 0.386E-03 -.166E-02 -.657E+02 0.180E+02 0.400E+02 0.729E+02 -.178E+02 -.427E+02 -.723E+01 -.269E+00 0.269E+01 -.905E-03 0.386E-03 0.166E-02 -.108E+02 -.467E+02 -.243E+02 0.113E+02 0.505E+02 0.312E+02 -.455E+00 -.379E+01 -.692E+01 0.376E-03 -.136E-02 0.785E-03 0.108E+02 -.467E+02 0.243E+02 -.113E+02 0.505E+02 -.312E+02 0.455E+00 -.379E+01 0.692E+01 -.376E-03 -.136E-02 -.785E-03 0.108E+02 0.467E+02 0.243E+02 -.113E+02 -.505E+02 -.312E+02 0.455E+00 0.379E+01 0.692E+01 -.376E-03 0.136E-02 -.785E-03 -.108E+02 0.467E+02 -.243E+02 0.113E+02 -.505E+02 0.312E+02 -.455E+00 0.379E+01 -.692E+01 0.376E-03 0.136E-02 0.785E-03 -.628E+02 0.392E+02 0.454E+02 0.694E+02 -.420E+02 -.493E+02 -.661E+01 0.288E+01 0.390E+01 -.307E-03 0.551E-03 -.264E-03 0.628E+02 0.392E+02 -.454E+02 -.694E+02 -.420E+02 0.493E+02 0.661E+01 0.288E+01 -.390E+01 0.307E-03 0.551E-03 0.264E-03 0.628E+02 -.392E+02 -.454E+02 -.694E+02 0.420E+02 0.493E+02 0.661E+01 -.288E+01 -.390E+01 0.307E-03 -.551E-03 0.264E-03 -.628E+02 -.392E+02 0.454E+02 0.694E+02 0.420E+02 -.493E+02 -.661E+01 -.288E+01 0.390E+01 -.307E-03 -.551E-03 -.264E-03 0.847E+01 0.567E+02 -.262E+02 -.105E+02 -.621E+02 0.322E+02 0.206E+01 0.542E+01 -.593E+01 0.354E-03 0.270E-03 -.765E-03 -.847E+01 0.567E+02 0.262E+02 0.105E+02 -.621E+02 -.322E+02 -.206E+01 0.542E+01 0.593E+01 -.354E-03 0.270E-03 0.765E-03 -.847E+01 -.567E+02 0.262E+02 0.105E+02 0.621E+02 -.322E+02 -.206E+01 -.542E+01 0.593E+01 -.354E-03 -.270E-03 0.765E-03 0.847E+01 -.567E+02 -.262E+02 -.105E+02 0.621E+02 0.322E+02 0.206E+01 -.542E+01 -.593E+01 0.354E-03 -.270E-03 -.765E-03 -.643E+01 0.793E+02 -.281E+01 0.739E+01 -.870E+02 0.215E+01 -.989E+00 0.766E+01 0.647E+00 0.593E-04 0.454E-03 0.823E-03 0.643E+01 0.793E+02 0.281E+01 -.739E+01 -.870E+02 -.215E+01 0.989E+00 0.766E+01 -.647E+00 -.593E-04 0.454E-03 -.823E-03 0.643E+01 -.793E+02 0.281E+01 -.739E+01 0.870E+02 -.215E+01 0.989E+00 -.766E+01 -.647E+00 -.593E-04 -.454E-03 -.823E-03 -.643E+01 -.793E+02 -.281E+01 0.739E+01 0.870E+02 0.215E+01 -.989E+00 -.766E+01 0.647E+00 0.593E-04 -.454E-03 0.823E-03 0.432E+02 -.997E+01 0.200E+02 -.499E+02 0.116E+02 -.239E+02 0.667E+01 -.160E+01 0.383E+01 -.302E-03 0.463E-03 0.981E-03 -.432E+02 -.997E+01 -.200E+02 0.499E+02 0.116E+02 0.239E+02 -.667E+01 -.160E+01 -.383E+01 0.302E-03 0.463E-03 -.981E-03 -.432E+02 0.997E+01 -.200E+02 0.499E+02 -.116E+02 0.239E+02 -.667E+01 0.160E+01 -.383E+01 0.302E-03 -.463E-03 -.981E-03 0.432E+02 0.997E+01 0.200E+02 -.499E+02 -.116E+02 -.239E+02 0.667E+01 0.160E+01 0.383E+01 -.302E-03 -.463E-03 0.981E-03 -.582E+02 0.515E-05 0.127E+02 0.653E+02 -.122E-12 -.150E+02 -.706E+01 0.000E+00 0.228E+01 -.134E-03 0.366E-07 -.630E-03 0.582E+02 -.515E-05 -.127E+02 -.653E+02 0.571E-13 0.150E+02 0.706E+01 0.000E+00 -.228E+01 0.134E-03 -.366E-07 0.630E-03 0.152E+02 0.431E-06 -.805E+02 -.158E+02 0.520E-12 0.888E+02 0.595E+00 0.000E+00 -.814E+01 0.410E-03 0.325E-07 -.428E-03 -.152E+02 -.431E-06 0.805E+02 0.158E+02 0.237E-12 -.888E+02 -.595E+00 0.000E+00 0.814E+01 -.410E-03 -.325E-07 0.428E-03 ----------------------------------------------------------------------------------------------- -.105E-09 -.126E-09 0.231E-09 -.380E-12 -.147E-12 0.199E-12 -.988E-14 0.195E-13 0.888E-14 0.927E-11 -.310E-12 -.447E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26358 0.00000 3.88276 0.065518 0.000000 -0.000169 5.51392 0.00000 5.42745 -0.065518 0.000000 0.000169 2.91196 0.00000 8.69339 -0.001552 0.000000 -0.009359 15.86555 0.00000 0.61682 0.001552 0.000000 0.009359 22.74610 4.97368 7.78824 -0.012404 -0.004252 0.024302 15.69725 4.97368 1.35429 0.012404 -0.004252 -0.024302 5.86433 3.05904 1.43813 0.012404 0.004252 -0.024302 12.91318 3.05904 7.87208 -0.012404 0.004252 0.024302 9.38875 0.00000 4.65510 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.47229 4.01636 4.69702 -0.000000 0.000000 0.000000 14.30522 4.01636 4.61318 -0.000000 0.000000 0.000000 19.44808 4.00275 2.19119 0.002545 -0.015037 0.017138 18.99528 4.00275 6.95133 -0.002545 -0.015037 -0.017138 9.16236 4.02997 7.03517 -0.002545 0.015037 -0.017138 9.61515 4.02997 2.27503 0.002545 0.015037 0.017138 21.10882 5.29794 4.71071 0.079893 -0.020283 0.047845 17.33454 5.29794 4.43182 -0.079893 -0.020283 -0.047845 7.50162 2.73478 4.51566 -0.079893 0.020283 -0.047845 11.27589 2.73478 4.79455 0.079893 0.020283 0.047845 16.85606 2.71707 9.17833 -0.061437 -0.035546 0.032169 21.58729 2.71707 -0.03580 0.061437 -0.035546 -0.032169 11.75437 5.31565 0.04804 0.061437 0.035546 -0.032169 7.02314 5.31565 9.26217 -0.061437 0.035546 0.032169 3.91353 0.00000 2.49518 -0.011205 0.000000 -0.027485 14.86397 0.00000 6.81502 0.011205 0.000000 0.027485 2.12792 0.00000 5.55453 -0.002523 0.000000 0.014750 16.64959 0.00000 3.75568 0.002523 0.000000 -0.014750 23.14042 6.24921 1.11181 0.024348 -0.013086 0.004919 15.30294 6.24921 8.03072 -0.024348 -0.013086 -0.004919 5.47001 1.78350 8.11456 -0.024348 0.013086 -0.004919 13.30749 1.78350 1.19565 0.024348 0.013086 0.004919 20.20939 3.79963 8.55836 0.002790 0.045035 -0.020325 18.23397 3.79963 0.58416 -0.002790 0.045035 0.020325 8.40105 4.23309 0.66800 -0.002790 -0.045035 0.020325 10.37646 4.23309 8.64220 0.002790 -0.045035 -0.020325 20.70608 4.19532 3.82240 0.043835 0.040913 0.019897 17.73728 4.19532 5.32013 -0.043835 0.040913 -0.019897 7.90435 3.83740 5.40397 -0.043835 -0.040913 -0.019897 10.87316 3.83740 3.90624 0.043835 -0.040913 0.019897 20.54249 5.09989 6.06253 0.052845 0.009725 -0.019274 17.90086 5.09989 3.08000 -0.052845 0.009725 0.019274 8.06794 2.93283 3.16384 -0.052845 -0.009725 0.019274 10.70957 2.93283 6.14637 0.052845 -0.009725 -0.019274 20.64884 6.61079 4.14030 0.037209 0.009246 0.005573 17.79451 6.61079 5.00223 -0.037209 0.009246 -0.005573 7.96159 1.42193 5.08607 -0.037209 -0.009246 -0.005573 10.81592 1.42193 4.22414 0.037209 -0.009246 0.005573 20.18395 1.39311 8.94699 -0.016612 -0.022848 -0.054906 18.25941 1.39311 0.19554 0.016612 -0.022848 0.054906 8.42648 6.63961 0.27938 0.016612 0.022848 0.054906 10.35102 6.63961 9.03083 -0.016612 0.022848 -0.054906 21.07770 2.95084 1.35077 -0.059078 0.048661 0.020317 17.36566 2.95084 7.79176 0.059078 0.048661 -0.020317 7.53273 5.08188 7.87560 0.059078 -0.048661 -0.020317 11.24477 5.08188 1.43461 -0.059078 -0.048661 0.020317 22.60013 5.38832 4.80479 -0.168718 -0.006999 0.011838 15.84323 5.38832 4.33774 0.168718 -0.006999 -0.011838 6.01030 2.64440 4.42158 0.168718 0.006999 -0.011838 12.76720 2.64440 4.88863 -0.168718 0.006999 0.011838 3.39253 2.67381 0.12103 -0.038117 0.005052 0.001849 15.38498 2.67381 9.18917 0.038117 0.005052 -0.001849 25.21790 5.35891 9.10533 0.038117 -0.005052 -0.001849 13.22546 5.35891 0.03719 -0.038117 -0.005052 0.001849 0.82961 0.00000 2.11663 -0.253055 0.000000 -0.018246 17.94789 0.00000 7.19358 0.253055 0.000000 0.018246 9.90403 0.00000 6.63339 -0.075634 0.000000 -0.033137 8.87347 0.00000 2.67682 0.075634 0.000000 0.033137 3.55405 2.79289 6.10890 0.011708 0.005825 0.008157 15.22346 2.79289 3.20131 -0.011708 0.005825 -0.008157 25.05638 5.23983 3.11747 -0.011708 -0.005825 -0.008157 13.38698 5.23983 6.02506 0.011708 -0.005825 0.008157 20.15285 5.82748 1.50165 0.012702 -0.019931 0.007929 18.29050 5.82748 7.64088 -0.012702 -0.019931 -0.007929 8.45758 2.20524 7.72472 -0.012702 0.019931 -0.007929 10.31993 2.20524 1.58549 0.012702 0.019931 0.007929 19.52283 2.15813 6.15661 -0.045555 0.047782 -0.025150 18.92053 2.15813 2.98591 0.045555 0.047782 0.025150 9.08760 5.87459 3.06975 0.045555 -0.047782 0.025150 9.68990 5.87459 6.24045 -0.045555 -0.047782 -0.025150 3.56819 2.97811 3.19166 0.066093 -0.026291 0.031920 15.20931 2.97811 6.11855 -0.066093 -0.026291 -0.031920 25.04224 5.05461 6.03471 -0.066093 0.026291 -0.031920 13.40112 5.05461 3.10782 0.066093 0.026291 0.031920 12.12401 0.00000 7.91218 0.012859 0.000000 -0.002825 6.65350 0.00000 1.39802 -0.012859 0.000000 0.002825 1.80265 0.00000 1.95441 0.138272 0.000000 -0.002154 16.97486 0.00000 7.35579 -0.138272 0.000000 0.002154 0.78911 0.00000 3.09519 -0.071230 0.000000 -0.000942 17.98840 0.00000 6.21502 0.071230 0.000000 0.000942 10.83895 0.00000 6.99252 -0.007284 0.000000 0.076835 7.93855 0.00000 2.31768 0.007284 0.000000 -0.076835 9.35990 0.00000 7.44114 -0.030797 0.000000 -0.107912 9.41761 0.00000 1.86907 0.030797 0.000000 0.107912 4.17325 2.44818 6.82504 0.014271 0.003992 -0.033790 14.60426 2.44818 2.48517 -0.014271 0.003992 0.033790 24.43719 5.58454 2.40133 -0.014271 -0.003992 0.033790 14.00617 5.58454 6.74120 0.014271 -0.003992 -0.033790 3.01000 2.02290 5.82397 -0.014039 -0.065807 -0.016445 15.76751 2.02290 3.48624 0.014039 -0.065807 0.016445 25.60043 6.00982 3.40240 0.014039 0.065807 0.016445 12.84292 6.00982 5.74013 -0.014039 0.065807 -0.016445 21.08982 5.79714 1.17928 -0.037716 0.006485 -0.059398 17.35353 5.79714 7.96325 0.037716 0.006485 0.059398 7.52061 2.23558 8.04709 0.037716 -0.006485 0.059398 11.25690 2.23558 1.26312 -0.037716 -0.006485 -0.059398 20.23279 6.29728 2.36641 0.026118 0.005132 -0.010645 18.21057 6.29728 6.77612 -0.026118 0.005132 0.010645 8.37764 1.73544 6.85996 -0.026118 -0.005132 0.010645 10.39987 1.73544 2.45025 0.026118 -0.005132 -0.010645 20.31836 1.80439 5.71034 0.015857 0.036765 -0.046940 18.12500 1.80439 3.43218 -0.015857 0.036765 0.046940 8.29208 6.22833 3.51602 -0.015857 -0.036765 0.046940 10.48543 6.22833 5.79418 0.015857 -0.036765 -0.046940 19.30156 1.50576 6.84931 -0.009805 -0.015629 0.076783 19.14180 1.50576 2.29322 0.009805 -0.015629 -0.076783 9.30888 6.52696 2.37706 0.009805 0.015629 -0.076783 9.46863 6.52696 6.93315 -0.009805 0.015629 0.076783 3.68626 2.00068 3.10281 0.006859 0.008220 -0.001388 15.09125 2.00068 6.20740 -0.006859 0.008220 0.001388 24.92417 6.03203 6.12356 -0.006859 -0.008220 0.001388 13.51918 6.03203 3.01897 0.006859 -0.008220 -0.001388 22.39321 3.16441 2.53753 -0.061773 0.032008 -0.020303 16.05014 3.16441 6.60500 0.061773 0.032008 0.020303 6.21722 4.86831 6.68884 0.061773 -0.032008 0.020303 12.56029 4.86831 2.62137 -0.061773 -0.032008 -0.020303 13.07719 0.00000 7.63406 0.035002 0.000000 0.002406 5.70031 0.00000 1.67614 -0.035002 0.000000 -0.002406 12.07740 0.00000 8.89105 0.011810 0.000000 0.048938 6.70011 0.00000 0.41915 -0.011810 0.000000 -0.048938 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5914341629 eV energy without entropy= -688.5914341629 energy(sigma->0) = -688.59143416 d Force = 0.7566365E-02[ 0.315E-02, 0.120E-01] d Energy = 0.8160401E-02-0.594E-03 d Force = 0.1042612E+00[ 0.192E+00, 0.170E-01] d Ewald =-0.5949398E+01 0.605E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7063684E-02 (-0.3033416E+00) number of electron 560.0000017 magnetization augmentation part 35.1490843 magnetization free energy = -0.676066984718E+03 energy without entropy= -0.676066984718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.5687285E-02 (-0.7260900E-02) number of electron 560.0000017 magnetization augmentation part 35.1373355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0594 1.0594 free energy = -0.676072672003E+03 energy without entropy= -0.676072672003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5897306E-03 (-0.1548805E-03) number of electron 560.0000017 magnetization augmentation part 35.1365999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5335 1.0584 2.0086 free energy = -0.676072082272E+03 energy without entropy= -0.676072082272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1121179E-03 (-0.9643516E-04) number of electron 560.0000017 magnetization augmentation part 35.1384063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4617 2.3368 1.0241 1.0241 free energy = -0.676071970155E+03 energy without entropy= -0.676071970155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5752998E-05 (-0.1711637E-04) number of electron 560.0000017 magnetization augmentation part 35.1383040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 2.4541 1.1298 1.1298 0.8345 free energy = -0.676071964402E+03 energy without entropy= -0.676071964402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.4971240E-05 (-0.3217356E-05) number of electron 560.0000017 magnetization augmentation part 35.1383040 magnetization free energy = -0.676071959430E+03 energy without entropy= -0.676071959430E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3448 2 -35.3448 3 -35.0874 4 -35.0874 5 -34.8732 6 -34.8732 7 -34.8732 8 -34.8732 9 -38.8850 10 -39.4773 11 -38.8601 12 -38.8601 13 -38.8197 14 -38.8197 15 -38.8197 16 -38.8197 17 -94.9701 18 -94.9701 19 -94.9701 20 -94.9701 21 -94.7469 22 -94.7469 23 -94.7469 24 -94.7469 25 -93.8398 26 -93.8398 27 -93.5292 28 -93.5292 29 -93.1742 30 -93.1742 31 -93.1742 32 -93.1742 33 -74.3001 34 -74.3001 35 -74.3001 36 -74.3001 37 -74.4265 38 -74.4265 39 -74.4265 40 -74.4265 41 -74.4769 42 -74.4769 43 -74.4769 44 -74.4769 45 -74.6433 46 -74.6433 47 -74.6433 48 -74.6433 49 -74.4896 50 -74.4896 51 -74.4896 52 -74.4896 53 -74.3991 54 -74.3991 55 -74.3991 56 -74.3991 57 -74.5806 58 -74.5806 59 -74.5806 60 -74.5806 61 -74.0782 62 -74.0781 63 -74.0782 64 -74.0781 65 -75.4904 66 -75.4904 67 -74.7009 68 -74.7009 69 -75.0806 70 -75.0806 71 -75.0806 72 -75.0806 73 -74.5877 74 -74.5877 75 -74.5877 76 -74.5877 77 -75.0549 78 -75.0549 79 -75.0549 80 -75.0549 81 -74.9295 82 -74.9295 83 -74.9295 84 -74.9295 85 -74.9350 86 -74.9350 87 -38.7942 88 -38.7942 89 -39.2533 90 -39.2533 91 -37.7967 92 -37.7967 93 -38.7860 94 -38.7860 95 -38.1597 96 -38.1597 97 -38.1597 98 -38.1597 99 -38.6863 100 -38.6864 101 -38.6863 102 -38.6864 103 -37.9725 104 -37.9725 105 -37.9725 106 -37.9725 107 -38.2519 108 -38.2520 109 -38.2519 110 -38.2520 111 -38.6885 112 -38.6884 113 -38.6885 114 -38.6884 115 -38.7528 116 -38.7528 117 -38.7528 118 -38.7528 119 -38.4804 120 -38.4804 121 -38.4804 122 -38.4804 123 -38.1556 124 -38.1555 125 -38.1556 126 -38.1555 127 -38.4052 128 -38.4052 129 -38.5960 130 -38.5960 E-fermi : -0.1590 XC(G=0): -8.6361 alpha+bet : -7.8722 Fermi energy: -0.1590423994 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0682 2.00000 2 -28.0682 2.00000 3 -27.8236 2.00000 4 -27.8235 2.00000 5 -27.6077 2.00000 6 -27.6077 2.00000 7 -27.6015 2.00000 8 -27.6013 2.00000 9 -23.4280 2.00000 10 -23.4188 2.00000 11 -23.3595 2.00000 12 -23.3569 2.00000 13 -23.1787 2.00000 14 -23.1701 2.00000 15 -23.1147 2.00000 16 -23.1080 2.00000 17 -20.2180 2.00000 18 -20.2031 2.00000 19 -19.8155 2.00000 20 -19.7944 2.00000 21 -19.7922 2.00000 22 -19.7907 2.00000 23 -19.7857 2.00000 24 -19.7570 2.00000 25 -19.7170 2.00000 26 -19.7094 2.00000 27 -19.6889 2.00000 28 -19.6836 2.00000 29 -19.6209 2.00000 30 -19.6165 2.00000 31 -19.5608 2.00000 32 -19.5534 2.00000 33 -19.4912 2.00000 34 -19.4764 2.00000 35 -19.4506 2.00000 36 -19.4076 2.00000 37 -19.2725 2.00000 38 -19.2374 2.00000 39 -19.1963 2.00000 40 -19.1927 2.00000 41 -19.1850 2.00000 42 -19.1775 2.00000 43 -19.1325 2.00000 44 -19.1323 2.00000 45 -19.1252 2.00000 46 -19.1200 2.00000 47 -19.0831 2.00000 48 -19.0706 2.00000 49 -19.0506 2.00000 50 -19.0264 2.00000 51 -18.9953 2.00000 52 -18.9864 2.00000 53 -18.9683 2.00000 54 -18.9393 2.00000 55 -18.9255 2.00000 56 -18.9112 2.00000 57 -18.8890 2.00000 58 -18.8840 2.00000 59 -18.8830 2.00000 60 -18.8628 2.00000 61 -18.8244 2.00000 62 -18.8077 2.00000 63 -13.5217 2.00000 64 -13.5201 2.00000 65 -13.0741 2.00000 66 -13.0737 2.00000 67 -12.9420 2.00000 68 -12.9398 2.00000 69 -12.8076 2.00000 70 -12.8056 2.00000 71 -11.5946 2.00000 72 -11.5944 2.00000 73 -11.5654 2.00000 74 -11.5633 2.00000 75 -11.5438 2.00000 76 -11.5437 2.00000 77 -11.3660 2.00000 78 -11.3656 2.00000 79 -11.3213 2.00000 80 -11.3177 2.00000 81 -11.3099 2.00000 82 -11.3088 2.00000 83 -11.1947 2.00000 84 -11.1867 2.00000 85 -11.1575 2.00000 86 -11.1501 2.00000 87 -11.1249 2.00000 88 -11.1225 2.00000 89 -11.1054 2.00000 90 -11.1037 2.00000 91 -11.1018 2.00000 92 -11.1013 2.00000 93 -11.0881 2.00000 94 -11.0880 2.00000 95 -9.4862 2.00000 96 -9.3061 2.00000 97 -9.2614 2.00000 98 -9.1715 2.00000 99 -9.0813 2.00000 100 -8.8819 2.00000 101 -8.8547 2.00000 102 -8.7126 2.00000 103 -8.0915 2.00000 104 -8.0436 2.00000 105 -7.7641 2.00000 106 -7.7113 2.00000 107 -7.6809 2.00000 108 -7.6680 2.00000 109 -7.6662 2.00000 110 -7.6277 2.00000 111 -7.5985 2.00000 112 -7.5390 2.00000 113 -7.5259 2.00000 114 -7.5099 2.00000 115 -7.4953 2.00000 116 -7.4751 2.00000 117 -7.4400 2.00000 118 -7.3922 2.00000 119 -7.3429 2.00000 120 -7.3344 2.00000 121 -7.2411 2.00000 122 -7.1835 2.00000 123 -7.0793 2.00000 124 -7.0054 2.00000 125 -6.9984 2.00000 126 -6.9579 2.00000 127 -6.9434 2.00000 128 -6.8772 2.00000 129 -6.8166 2.00000 130 -6.7386 2.00000 131 -6.6292 2.00000 132 -6.6257 2.00000 133 -6.6189 2.00000 134 -6.5950 2.00000 135 -6.5230 2.00000 136 -6.4941 2.00000 137 -6.4394 2.00000 138 -6.3926 2.00000 139 -6.3554 2.00000 140 -6.2643 2.00000 141 -6.2424 2.00000 142 -6.2074 2.00000 143 -6.1211 2.00000 144 -6.1106 2.00000 145 -6.0047 2.00000 146 -5.9807 2.00000 147 -5.8006 2.00000 148 -5.7576 2.00000 149 -5.3810 2.00000 150 -5.3222 2.00000 151 -5.2800 2.00000 152 -5.2506 2.00000 153 -5.2495 2.00000 154 -5.1857 2.00000 155 -4.9695 2.00000 156 -4.8847 2.00000 157 -4.8679 2.00000 158 -4.6902 2.00000 159 -4.6691 2.00000 160 -4.6338 2.00000 161 -4.5774 2.00000 162 -4.4398 2.00000 163 -4.4384 2.00000 164 -4.4079 2.00000 165 -4.2721 2.00000 166 -4.2599 2.00000 167 -4.0772 2.00000 168 -4.0550 2.00000 169 -3.7762 2.00000 170 -3.6560 2.00000 171 -3.6480 2.00000 172 -3.6438 2.00000 173 -3.5430 2.00000 174 -3.5177 2.00000 175 -3.5129 2.00000 176 -3.4813 2.00000 177 -3.4684 2.00000 178 -3.4411 2.00000 179 -3.4130 2.00000 180 -3.3929 2.00000 181 -3.3904 2.00000 182 -3.3320 2.00000 183 -3.2904 2.00000 184 -3.2600 2.00000 185 -3.2476 2.00000 186 -3.2426 2.00000 187 -3.1938 2.00000 188 -3.1374 2.00000 189 -3.1118 2.00000 190 -3.0931 2.00000 191 -3.0473 2.00000 192 -3.0162 2.00000 193 -2.9816 2.00000 194 -2.9699 2.00000 195 -2.9596 2.00000 196 -2.8986 2.00000 197 -2.8611 2.00000 198 -2.8586 2.00000 199 -2.8113 2.00000 200 -2.7828 2.00000 201 -2.7508 2.00000 202 -2.6821 2.00000 203 -2.6309 2.00000 204 -2.6145 2.00000 205 -2.6024 2.00000 206 -2.5779 2.00000 207 -2.5517 2.00000 208 -2.5108 2.00000 209 -2.4518 2.00000 210 -2.4086 2.00000 211 -2.3786 2.00000 212 -2.3269 2.00000 213 -2.3129 2.00000 214 -2.2608 2.00000 215 -2.1475 2.00000 216 -2.1317 2.00000 217 -2.0657 2.00000 218 -2.0466 2.00000 219 -2.0223 2.00000 220 -1.9426 2.00000 221 -1.8864 2.00000 222 -1.8860 2.00000 223 -1.8092 2.00000 224 -1.8076 2.00000 225 -1.8063 2.00000 226 -1.7968 2.00000 227 -1.7625 2.00000 228 -1.7376 2.00000 229 -1.6828 2.00000 230 -1.6570 2.00000 231 -1.6115 2.00000 232 -1.6115 2.00000 233 -1.5746 2.00000 234 -1.5549 2.00000 235 -1.5028 2.00000 236 -1.5013 2.00000 237 -1.3737 2.00000 238 -1.3708 2.00000 239 -1.3578 2.00000 240 -1.3300 2.00000 241 -1.2574 2.00000 242 -1.2543 2.00000 243 -1.2502 2.00000 244 -1.2482 2.00000 245 -1.2195 2.00000 246 -1.1580 2.00000 247 -1.1573 2.00000 248 -1.1446 2.00000 249 -1.1148 2.00000 250 -1.0879 2.00000 251 -1.0830 2.00000 252 -1.0231 2.00000 253 -1.0148 2.00000 254 -1.0004 2.00000 255 -0.9880 2.00000 256 -0.9805 2.00000 257 -0.9672 2.00000 258 -0.9490 2.00000 259 -0.9204 2.00000 260 -0.9163 2.00000 261 -0.8938 2.00000 262 -0.8921 2.00000 263 -0.8737 2.00000 264 -0.8492 2.00000 265 -0.8362 2.00000 266 -0.8338 2.00000 267 -0.8258 2.00000 268 -0.8087 2.00000 269 -0.7948 2.00000 270 -0.7670 2.00000 271 -0.7355 2.00000 272 -0.7223 2.00000 273 -0.7091 2.00000 274 -0.6936 2.00000 275 -0.6124 2.00000 276 -0.6029 2.00000 277 -0.5945 2.00000 278 -0.5923 2.00000 279 -0.4394 2.00000 280 -0.4190 2.00000 281 4.5965 0.00000 282 5.7365 0.00000 283 5.8576 0.00000 284 6.2812 0.00000 285 6.5035 0.00000 286 6.5045 0.00000 287 6.5297 0.00000 288 6.7013 0.00000 289 6.7438 0.00000 290 6.8146 0.00000 291 7.0311 0.00000 292 7.0578 0.00000 293 7.0765 0.00000 294 7.1540 0.00000 295 7.2460 0.00000 296 7.2574 0.00000 297 7.3697 0.00000 298 7.4152 0.00000 299 7.4343 0.00000 300 7.5397 0.00000 301 7.6630 0.00000 302 7.6865 0.00000 303 7.6909 0.00000 304 7.7223 0.00000 305 7.8072 0.00000 306 7.8260 0.00000 307 7.8475 0.00000 308 7.8534 0.00000 309 7.8772 0.00000 310 7.9777 0.00000 311 7.9838 0.00000 312 7.9946 0.00000 313 8.0057 0.00000 314 8.1005 0.00000 315 8.1244 0.00000 316 8.1534 0.00000 317 8.1738 0.00000 318 8.1791 0.00000 319 8.2088 0.00000 320 8.2268 0.00000 321 8.2584 0.00000 322 8.2779 0.00000 323 8.2855 0.00000 324 8.3304 0.00000 325 8.4110 0.00000 326 8.4379 0.00000 327 8.5244 0.00000 328 8.5262 0.00000 329 8.5445 0.00000 330 8.6037 0.00000 331 8.6317 0.00000 332 8.6493 0.00000 333 8.6591 0.00000 334 8.6815 0.00000 335 8.7304 0.00000 336 8.7595 0.00000 337 8.7704 0.00000 338 8.7931 0.00000 339 8.8072 0.00000 340 8.8103 0.00000 341 8.8868 0.00000 342 8.9006 0.00000 343 8.9041 0.00000 344 9.0145 0.00000 345 9.0248 0.00000 346 9.0330 0.00000 347 9.0372 0.00000 348 9.0495 0.00000 349 9.0815 0.00000 350 9.1708 0.00000 351 9.1901 0.00000 352 9.2134 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0682 2.00000 2 -28.0682 2.00000 3 -27.8235 2.00000 4 -27.8235 2.00000 5 -27.6077 2.00000 6 -27.6077 2.00000 7 -27.6014 2.00000 8 -27.6014 2.00000 9 -23.4271 2.00000 10 -23.4197 2.00000 11 -23.3603 2.00000 12 -23.3560 2.00000 13 -23.1791 2.00000 14 -23.1696 2.00000 15 -23.1141 2.00000 16 -23.1086 2.00000 17 -20.2180 2.00000 18 -20.2031 2.00000 19 -19.8126 2.00000 20 -19.7969 2.00000 21 -19.7935 2.00000 22 -19.7933 2.00000 23 -19.7821 2.00000 24 -19.7563 2.00000 25 -19.7211 2.00000 26 -19.7048 2.00000 27 -19.6875 2.00000 28 -19.6852 2.00000 29 -19.6206 2.00000 30 -19.6193 2.00000 31 -19.5570 2.00000 32 -19.5563 2.00000 33 -19.4911 2.00000 34 -19.4771 2.00000 35 -19.4492 2.00000 36 -19.4083 2.00000 37 -19.2669 2.00000 38 -19.2425 2.00000 39 -19.1963 2.00000 40 -19.1924 2.00000 41 -19.1864 2.00000 42 -19.1786 2.00000 43 -19.1349 2.00000 44 -19.1308 2.00000 45 -19.1256 2.00000 46 -19.1130 2.00000 47 -19.0874 2.00000 48 -19.0788 2.00000 49 -19.0404 2.00000 50 -19.0203 2.00000 51 -19.0013 2.00000 52 -18.9884 2.00000 53 -18.9680 2.00000 54 -18.9384 2.00000 55 -18.9271 2.00000 56 -18.9107 2.00000 57 -18.8877 2.00000 58 -18.8852 2.00000 59 -18.8820 2.00000 60 -18.8633 2.00000 61 -18.8250 2.00000 62 -18.8074 2.00000 63 -13.5210 2.00000 64 -13.5208 2.00000 65 -13.0742 2.00000 66 -13.0736 2.00000 67 -12.9412 2.00000 68 -12.9406 2.00000 69 -12.8068 2.00000 70 -12.8063 2.00000 71 -11.5949 2.00000 72 -11.5943 2.00000 73 -11.5648 2.00000 74 -11.5639 2.00000 75 -11.5438 2.00000 76 -11.5437 2.00000 77 -11.3658 2.00000 78 -11.3658 2.00000 79 -11.3203 2.00000 80 -11.3193 2.00000 81 -11.3096 2.00000 82 -11.3089 2.00000 83 -11.1911 2.00000 84 -11.1909 2.00000 85 -11.1534 2.00000 86 -11.1534 2.00000 87 -11.1237 2.00000 88 -11.1236 2.00000 89 -11.1049 2.00000 90 -11.1043 2.00000 91 -11.1018 2.00000 92 -11.1015 2.00000 93 -11.0881 2.00000 94 -11.0880 2.00000 95 -9.4598 2.00000 96 -9.3751 2.00000 97 -9.2344 2.00000 98 -9.1403 2.00000 99 -9.0678 2.00000 100 -8.9294 2.00000 101 -8.8342 2.00000 102 -8.7188 2.00000 103 -8.0912 2.00000 104 -8.0449 2.00000 105 -7.7546 2.00000 106 -7.7245 2.00000 107 -7.6727 2.00000 108 -7.6712 2.00000 109 -7.6655 2.00000 110 -7.6362 2.00000 111 -7.5730 2.00000 112 -7.5679 2.00000 113 -7.5177 2.00000 114 -7.5137 2.00000 115 -7.4694 2.00000 116 -7.4646 2.00000 117 -7.4158 2.00000 118 -7.4041 2.00000 119 -7.3658 2.00000 120 -7.3345 2.00000 121 -7.1831 2.00000 122 -7.1589 2.00000 123 -7.1233 2.00000 124 -7.0944 2.00000 125 -7.0222 2.00000 126 -7.0010 2.00000 127 -6.9321 2.00000 128 -6.8582 2.00000 129 -6.7324 2.00000 130 -6.7236 2.00000 131 -6.6724 2.00000 132 -6.6496 2.00000 133 -6.5826 2.00000 134 -6.5447 2.00000 135 -6.5249 2.00000 136 -6.4939 2.00000 137 -6.4670 2.00000 138 -6.4282 2.00000 139 -6.3285 2.00000 140 -6.2891 2.00000 141 -6.2302 2.00000 142 -6.2095 2.00000 143 -6.1146 2.00000 144 -6.1131 2.00000 145 -6.0084 2.00000 146 -5.9741 2.00000 147 -5.7954 2.00000 148 -5.7645 2.00000 149 -5.3652 2.00000 150 -5.3362 2.00000 151 -5.2742 2.00000 152 -5.2593 2.00000 153 -5.2529 2.00000 154 -5.1930 2.00000 155 -4.9312 2.00000 156 -4.9210 2.00000 157 -4.8044 2.00000 158 -4.7544 2.00000 159 -4.6528 2.00000 160 -4.6483 2.00000 161 -4.5292 2.00000 162 -4.4660 2.00000 163 -4.4383 2.00000 164 -4.4165 2.00000 165 -4.2789 2.00000 166 -4.2597 2.00000 167 -4.0831 2.00000 168 -4.0488 2.00000 169 -3.7930 2.00000 170 -3.6707 2.00000 171 -3.6260 2.00000 172 -3.6256 2.00000 173 -3.5487 2.00000 174 -3.5276 2.00000 175 -3.5036 2.00000 176 -3.5002 2.00000 177 -3.4713 2.00000 178 -3.4591 2.00000 179 -3.4271 2.00000 180 -3.4032 2.00000 181 -3.3726 2.00000 182 -3.3365 2.00000 183 -3.2725 2.00000 184 -3.2618 2.00000 185 -3.2285 2.00000 186 -3.2170 2.00000 187 -3.1881 2.00000 188 -3.1340 2.00000 189 -3.1233 2.00000 190 -3.1045 2.00000 191 -3.0353 2.00000 192 -3.0143 2.00000 193 -2.9825 2.00000 194 -2.9528 2.00000 195 -2.9474 2.00000 196 -2.9259 2.00000 197 -2.8928 2.00000 198 -2.8714 2.00000 199 -2.8266 2.00000 200 -2.7640 2.00000 201 -2.7139 2.00000 202 -2.6872 2.00000 203 -2.6179 2.00000 204 -2.6174 2.00000 205 -2.5964 2.00000 206 -2.5859 2.00000 207 -2.5320 2.00000 208 -2.5178 2.00000 209 -2.4507 2.00000 210 -2.4189 2.00000 211 -2.3577 2.00000 212 -2.3541 2.00000 213 -2.2850 2.00000 214 -2.2768 2.00000 215 -2.1355 2.00000 216 -2.1212 2.00000 217 -2.0820 2.00000 218 -2.0698 2.00000 219 -2.0108 2.00000 220 -1.9620 2.00000 221 -1.9046 2.00000 222 -1.8989 2.00000 223 -1.8350 2.00000 224 -1.8182 2.00000 225 -1.7715 2.00000 226 -1.7546 2.00000 227 -1.7533 2.00000 228 -1.7013 2.00000 229 -1.6878 2.00000 230 -1.6792 2.00000 231 -1.6437 2.00000 232 -1.5978 2.00000 233 -1.5746 2.00000 234 -1.5287 2.00000 235 -1.5186 2.00000 236 -1.4932 2.00000 237 -1.3887 2.00000 238 -1.3522 2.00000 239 -1.3405 2.00000 240 -1.3243 2.00000 241 -1.2767 2.00000 242 -1.2688 2.00000 243 -1.2628 2.00000 244 -1.2564 2.00000 245 -1.2168 2.00000 246 -1.1629 2.00000 247 -1.1470 2.00000 248 -1.1361 2.00000 249 -1.1046 2.00000 250 -1.0905 2.00000 251 -1.0623 2.00000 252 -1.0617 2.00000 253 -1.0385 2.00000 254 -1.0225 2.00000 255 -0.9805 2.00000 256 -0.9664 2.00000 257 -0.9518 2.00000 258 -0.9411 2.00000 259 -0.9251 2.00000 260 -0.9029 2.00000 261 -0.8954 2.00000 262 -0.8874 2.00000 263 -0.8686 2.00000 264 -0.8500 2.00000 265 -0.8399 2.00000 266 -0.8194 2.00000 267 -0.8184 2.00000 268 -0.8093 2.00000 269 -0.7830 2.00000 270 -0.7724 2.00000 271 -0.7496 2.00000 272 -0.7485 2.00000 273 -0.7158 2.00000 274 -0.6931 2.00000 275 -0.6420 2.00000 276 -0.6058 2.00000 277 -0.5980 2.00000 278 -0.5380 2.00000 279 -0.4451 2.00000 280 -0.4326 2.00000 281 4.9053 0.00000 282 5.1665 0.00000 283 6.0228 0.00000 284 6.1825 0.00000 285 6.3947 0.00000 286 6.5615 0.00000 287 6.5768 0.00000 288 6.6530 0.00000 289 6.8724 0.00000 290 6.8882 0.00000 291 7.0563 0.00000 292 7.0735 0.00000 293 7.2143 0.00000 294 7.2462 0.00000 295 7.2699 0.00000 296 7.3249 0.00000 297 7.3632 0.00000 298 7.4450 0.00000 299 7.4585 0.00000 300 7.5193 0.00000 301 7.6114 0.00000 302 7.6393 0.00000 303 7.6689 0.00000 304 7.6960 0.00000 305 7.7275 0.00000 306 7.7832 0.00000 307 7.8497 0.00000 308 7.8826 0.00000 309 7.9197 0.00000 310 7.9583 0.00000 311 7.9604 0.00000 312 7.9862 0.00000 313 7.9981 0.00000 314 8.0555 0.00000 315 8.0713 0.00000 316 8.1322 0.00000 317 8.1517 0.00000 318 8.1663 0.00000 319 8.2065 0.00000 320 8.2330 0.00000 321 8.2870 0.00000 322 8.2892 0.00000 323 8.3754 0.00000 324 8.3761 0.00000 325 8.3827 0.00000 326 8.4356 0.00000 327 8.4476 0.00000 328 8.4686 0.00000 329 8.5380 0.00000 330 8.5409 0.00000 331 8.5726 0.00000 332 8.6088 0.00000 333 8.6478 0.00000 334 8.6565 0.00000 335 8.7234 0.00000 336 8.7374 0.00000 337 8.7584 0.00000 338 8.8066 0.00000 339 8.8431 0.00000 340 8.8771 0.00000 341 8.9121 0.00000 342 8.9251 0.00000 343 8.9747 0.00000 344 8.9823 0.00000 345 8.9956 0.00000 346 9.0032 0.00000 347 9.0814 0.00000 348 9.1076 0.00000 349 9.1554 0.00000 350 9.1625 0.00000 351 9.1720 0.00000 352 9.2029 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0682 2.00000 2 -28.0682 2.00000 3 -27.8235 2.00000 4 -27.8235 2.00000 5 -27.6077 2.00000 6 -27.6077 2.00000 7 -27.6015 2.00000 8 -27.6013 2.00000 9 -23.4263 2.00000 10 -23.4205 2.00000 11 -23.3613 2.00000 12 -23.3551 2.00000 13 -23.1796 2.00000 14 -23.1692 2.00000 15 -23.1137 2.00000 16 -23.1091 2.00000 17 -20.2181 2.00000 18 -20.2031 2.00000 19 -19.8071 2.00000 20 -19.8000 2.00000 21 -19.7971 2.00000 22 -19.7917 2.00000 23 -19.7792 2.00000 24 -19.7607 2.00000 25 -19.7248 2.00000 26 -19.6963 2.00000 27 -19.6899 2.00000 28 -19.6857 2.00000 29 -19.6260 2.00000 30 -19.6160 2.00000 31 -19.5566 2.00000 32 -19.5566 2.00000 33 -19.4908 2.00000 34 -19.4780 2.00000 35 -19.4483 2.00000 36 -19.4083 2.00000 37 -19.2609 2.00000 38 -19.2463 2.00000 39 -19.2013 2.00000 40 -19.1964 2.00000 41 -19.1810 2.00000 42 -19.1796 2.00000 43 -19.1333 2.00000 44 -19.1306 2.00000 45 -19.1212 2.00000 46 -19.1209 2.00000 47 -19.0938 2.00000 48 -19.0590 2.00000 49 -19.0493 2.00000 50 -19.0164 2.00000 51 -19.0067 2.00000 52 -18.9879 2.00000 53 -18.9686 2.00000 54 -18.9383 2.00000 55 -18.9265 2.00000 56 -18.9103 2.00000 57 -18.8868 2.00000 58 -18.8866 2.00000 59 -18.8813 2.00000 60 -18.8639 2.00000 61 -18.8256 2.00000 62 -18.8070 2.00000 63 -13.5215 2.00000 64 -13.5203 2.00000 65 -13.0746 2.00000 66 -13.0731 2.00000 67 -12.9414 2.00000 68 -12.9403 2.00000 69 -12.8080 2.00000 70 -12.8050 2.00000 71 -11.5951 2.00000 72 -11.5942 2.00000 73 -11.5644 2.00000 74 -11.5642 2.00000 75 -11.5439 2.00000 76 -11.5435 2.00000 77 -11.3660 2.00000 78 -11.3656 2.00000 79 -11.3203 2.00000 80 -11.3191 2.00000 81 -11.3098 2.00000 82 -11.3094 2.00000 83 -11.1950 2.00000 84 -11.1860 2.00000 85 -11.1570 2.00000 86 -11.1513 2.00000 87 -11.1252 2.00000 88 -11.1221 2.00000 89 -11.1058 2.00000 90 -11.1030 2.00000 91 -11.1022 2.00000 92 -11.1013 2.00000 93 -11.0882 2.00000 94 -11.0880 2.00000 95 -9.4892 2.00000 96 -9.2942 2.00000 97 -9.2446 2.00000 98 -9.1418 2.00000 99 -9.1068 2.00000 100 -8.9231 2.00000 101 -8.9002 2.00000 102 -8.6520 2.00000 103 -8.0908 2.00000 104 -8.0489 2.00000 105 -7.7457 2.00000 106 -7.7316 2.00000 107 -7.6878 2.00000 108 -7.6863 2.00000 109 -7.6373 2.00000 110 -7.6317 2.00000 111 -7.6192 2.00000 112 -7.5275 2.00000 113 -7.5239 2.00000 114 -7.5046 2.00000 115 -7.4540 2.00000 116 -7.4535 2.00000 117 -7.4504 2.00000 118 -7.3913 2.00000 119 -7.3564 2.00000 120 -7.3381 2.00000 121 -7.2244 2.00000 122 -7.1696 2.00000 123 -7.1194 2.00000 124 -7.0469 2.00000 125 -7.0303 2.00000 126 -6.9768 2.00000 127 -6.9450 2.00000 128 -6.8342 2.00000 129 -6.8337 2.00000 130 -6.7483 2.00000 131 -6.6173 2.00000 132 -6.6025 2.00000 133 -6.5854 2.00000 134 -6.5416 2.00000 135 -6.5114 2.00000 136 -6.4970 2.00000 137 -6.4646 2.00000 138 -6.4569 2.00000 139 -6.3535 2.00000 140 -6.2682 2.00000 141 -6.2328 2.00000 142 -6.2016 2.00000 143 -6.1236 2.00000 144 -6.1089 2.00000 145 -6.0151 2.00000 146 -5.9651 2.00000 147 -5.7899 2.00000 148 -5.7711 2.00000 149 -5.3818 2.00000 150 -5.2967 2.00000 151 -5.2904 2.00000 152 -5.2902 2.00000 153 -5.2216 2.00000 154 -5.1970 2.00000 155 -4.9553 2.00000 156 -4.9003 2.00000 157 -4.7891 2.00000 158 -4.7274 2.00000 159 -4.7159 2.00000 160 -4.6159 2.00000 161 -4.5206 2.00000 162 -4.5079 2.00000 163 -4.4311 2.00000 164 -4.4023 2.00000 165 -4.2851 2.00000 166 -4.2621 2.00000 167 -4.0808 2.00000 168 -4.0479 2.00000 169 -3.8059 2.00000 170 -3.6454 2.00000 171 -3.6384 2.00000 172 -3.6374 2.00000 173 -3.5425 2.00000 174 -3.5306 2.00000 175 -3.5089 2.00000 176 -3.4960 2.00000 177 -3.4694 2.00000 178 -3.4386 2.00000 179 -3.4268 2.00000 180 -3.4190 2.00000 181 -3.3861 2.00000 182 -3.3283 2.00000 183 -3.2675 2.00000 184 -3.2651 2.00000 185 -3.2444 2.00000 186 -3.2158 2.00000 187 -3.1597 2.00000 188 -3.1454 2.00000 189 -3.1387 2.00000 190 -3.0904 2.00000 191 -3.0410 2.00000 192 -3.0192 2.00000 193 -2.9775 2.00000 194 -2.9701 2.00000 195 -2.9252 2.00000 196 -2.9196 2.00000 197 -2.9049 2.00000 198 -2.8692 2.00000 199 -2.7794 2.00000 200 -2.7591 2.00000 201 -2.7209 2.00000 202 -2.6633 2.00000 203 -2.6269 2.00000 204 -2.6115 2.00000 205 -2.6052 2.00000 206 -2.6025 2.00000 207 -2.5654 2.00000 208 -2.4896 2.00000 209 -2.4475 2.00000 210 -2.4281 2.00000 211 -2.3971 2.00000 212 -2.3225 2.00000 213 -2.2798 2.00000 214 -2.2661 2.00000 215 -2.1557 2.00000 216 -2.1130 2.00000 217 -2.0699 2.00000 218 -2.0579 2.00000 219 -2.0379 2.00000 220 -1.9720 2.00000 221 -1.8905 2.00000 222 -1.8569 2.00000 223 -1.8463 2.00000 224 -1.8109 2.00000 225 -1.8085 2.00000 226 -1.7664 2.00000 227 -1.7448 2.00000 228 -1.7422 2.00000 229 -1.6948 2.00000 230 -1.6523 2.00000 231 -1.6450 2.00000 232 -1.5784 2.00000 233 -1.5757 2.00000 234 -1.5267 2.00000 235 -1.5238 2.00000 236 -1.4895 2.00000 237 -1.3949 2.00000 238 -1.3452 2.00000 239 -1.3383 2.00000 240 -1.3223 2.00000 241 -1.3148 2.00000 242 -1.2567 2.00000 243 -1.2518 2.00000 244 -1.2472 2.00000 245 -1.2417 2.00000 246 -1.1694 2.00000 247 -1.1424 2.00000 248 -1.1287 2.00000 249 -1.1122 2.00000 250 -1.0837 2.00000 251 -1.0593 2.00000 252 -1.0361 2.00000 253 -1.0240 2.00000 254 -1.0056 2.00000 255 -0.9835 2.00000 256 -0.9779 2.00000 257 -0.9699 2.00000 258 -0.9461 2.00000 259 -0.9147 2.00000 260 -0.8992 2.00000 261 -0.8936 2.00000 262 -0.8839 2.00000 263 -0.8813 2.00000 264 -0.8736 2.00000 265 -0.8541 2.00000 266 -0.8421 2.00000 267 -0.8031 2.00000 268 -0.7998 2.00000 269 -0.7814 2.00000 270 -0.7623 2.00000 271 -0.7507 2.00000 272 -0.7311 2.00000 273 -0.7287 2.00000 274 -0.6929 2.00000 275 -0.6414 2.00000 276 -0.6170 2.00000 277 -0.5968 2.00000 278 -0.5425 2.00000 279 -0.4377 2.00000 280 -0.4271 2.00000 281 5.0821 0.00000 282 5.3176 0.00000 283 5.4583 0.00000 284 6.0783 0.00000 285 6.3659 0.00000 286 6.5473 0.00000 287 6.7229 0.00000 288 6.8855 0.00000 289 6.8864 0.00000 290 6.9097 0.00000 291 7.0755 0.00000 292 7.1019 0.00000 293 7.2778 0.00000 294 7.3012 0.00000 295 7.3090 0.00000 296 7.3559 0.00000 297 7.3566 0.00000 298 7.4523 0.00000 299 7.4671 0.00000 300 7.4846 0.00000 301 7.5140 0.00000 302 7.6183 0.00000 303 7.6847 0.00000 304 7.7237 0.00000 305 7.7786 0.00000 306 7.8096 0.00000 307 7.8111 0.00000 308 7.8578 0.00000 309 7.9087 0.00000 310 7.9331 0.00000 311 7.9495 0.00000 312 7.9709 0.00000 313 7.9911 0.00000 314 8.0009 0.00000 315 8.0993 0.00000 316 8.1048 0.00000 317 8.1606 0.00000 318 8.1866 0.00000 319 8.2341 0.00000 320 8.2401 0.00000 321 8.2638 0.00000 322 8.3114 0.00000 323 8.3390 0.00000 324 8.3832 0.00000 325 8.4047 0.00000 326 8.4082 0.00000 327 8.4446 0.00000 328 8.5389 0.00000 329 8.5401 0.00000 330 8.5436 0.00000 331 8.5729 0.00000 332 8.6003 0.00000 333 8.6378 0.00000 334 8.6472 0.00000 335 8.6986 0.00000 336 8.7058 0.00000 337 8.7835 0.00000 338 8.7836 0.00000 339 8.8032 0.00000 340 8.8254 0.00000 341 8.8260 0.00000 342 8.8327 0.00000 343 8.9315 0.00000 344 8.9441 0.00000 345 8.9750 0.00000 346 8.9973 0.00000 347 8.9995 0.00000 348 9.1507 0.00000 349 9.1687 0.00000 350 9.1870 0.00000 351 9.1949 0.00000 352 9.2139 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0682 2.00000 2 -28.0682 2.00000 3 -27.8236 2.00000 4 -27.8235 2.00000 5 -27.6077 2.00000 6 -27.6076 2.00000 7 -27.6015 2.00000 8 -27.6014 2.00000 9 -23.4276 2.00000 10 -23.4184 2.00000 11 -23.3593 2.00000 12 -23.3567 2.00000 13 -23.1790 2.00000 14 -23.1704 2.00000 15 -23.1148 2.00000 16 -23.1081 2.00000 17 -20.2114 2.00000 18 -20.2100 2.00000 19 -19.8155 2.00000 20 -19.8026 2.00000 21 -19.7958 2.00000 22 -19.7955 2.00000 23 -19.7903 2.00000 24 -19.7370 2.00000 25 -19.7233 2.00000 26 -19.7047 2.00000 27 -19.6883 2.00000 28 -19.6687 2.00000 29 -19.6249 2.00000 30 -19.6175 2.00000 31 -19.5589 2.00000 32 -19.5542 2.00000 33 -19.4978 2.00000 34 -19.4740 2.00000 35 -19.4649 2.00000 36 -19.3929 2.00000 37 -19.2695 2.00000 38 -19.2363 2.00000 39 -19.1976 2.00000 40 -19.1936 2.00000 41 -19.1856 2.00000 42 -19.1765 2.00000 43 -19.1326 2.00000 44 -19.1311 2.00000 45 -19.1271 2.00000 46 -19.0984 2.00000 47 -19.0832 2.00000 48 -19.0761 2.00000 49 -19.0622 2.00000 50 -19.0168 2.00000 51 -19.0126 2.00000 52 -18.9822 2.00000 53 -18.9693 2.00000 54 -18.9377 2.00000 55 -18.9286 2.00000 56 -18.9127 2.00000 57 -18.8888 2.00000 58 -18.8871 2.00000 59 -18.8825 2.00000 60 -18.8617 2.00000 61 -18.8241 2.00000 62 -18.8074 2.00000 63 -13.5245 2.00000 64 -13.5236 2.00000 65 -13.0684 2.00000 66 -13.0675 2.00000 67 -12.9424 2.00000 68 -12.9396 2.00000 69 -12.8082 2.00000 70 -12.8044 2.00000 71 -11.5956 2.00000 72 -11.5947 2.00000 73 -11.5652 2.00000 74 -11.5639 2.00000 75 -11.5473 2.00000 76 -11.5466 2.00000 77 -11.3656 2.00000 78 -11.3652 2.00000 79 -11.3217 2.00000 80 -11.3179 2.00000 81 -11.3099 2.00000 82 -11.3086 2.00000 83 -11.1960 2.00000 84 -11.1875 2.00000 85 -11.1573 2.00000 86 -11.1498 2.00000 87 -11.1253 2.00000 88 -11.1223 2.00000 89 -11.1043 2.00000 90 -11.1038 2.00000 91 -11.1029 2.00000 92 -11.1013 2.00000 93 -11.0882 2.00000 94 -11.0869 2.00000 95 -9.4135 2.00000 96 -9.2503 2.00000 97 -9.2199 2.00000 98 -9.1910 2.00000 99 -9.0173 2.00000 100 -8.9735 2.00000 101 -8.9672 2.00000 102 -8.7796 2.00000 103 -8.0808 2.00000 104 -8.0569 2.00000 105 -7.7721 2.00000 106 -7.7507 2.00000 107 -7.6753 2.00000 108 -7.6717 2.00000 109 -7.6493 2.00000 110 -7.6413 2.00000 111 -7.5776 2.00000 112 -7.5483 2.00000 113 -7.5366 2.00000 114 -7.5080 2.00000 115 -7.4573 2.00000 116 -7.4495 2.00000 117 -7.4422 2.00000 118 -7.4160 2.00000 119 -7.4074 2.00000 120 -7.2726 2.00000 121 -7.2089 2.00000 122 -7.2029 2.00000 123 -7.1459 2.00000 124 -7.0709 2.00000 125 -6.9769 2.00000 126 -6.8989 2.00000 127 -6.8983 2.00000 128 -6.8620 2.00000 129 -6.7633 2.00000 130 -6.6942 2.00000 131 -6.6858 2.00000 132 -6.6292 2.00000 133 -6.5715 2.00000 134 -6.5623 2.00000 135 -6.5559 2.00000 136 -6.4980 2.00000 137 -6.3708 2.00000 138 -6.3624 2.00000 139 -6.3520 2.00000 140 -6.3034 2.00000 141 -6.2989 2.00000 142 -6.1935 2.00000 143 -6.1699 2.00000 144 -6.1483 2.00000 145 -5.9864 2.00000 146 -5.9860 2.00000 147 -5.7932 2.00000 148 -5.7485 2.00000 149 -5.3938 2.00000 150 -5.2974 2.00000 151 -5.2765 2.00000 152 -5.2634 2.00000 153 -5.2006 2.00000 154 -5.1806 2.00000 155 -4.9952 2.00000 156 -4.9059 2.00000 157 -4.8402 2.00000 158 -4.7021 2.00000 159 -4.6416 2.00000 160 -4.6238 2.00000 161 -4.5866 2.00000 162 -4.4590 2.00000 163 -4.4492 2.00000 164 -4.3977 2.00000 165 -4.2277 2.00000 166 -4.1806 2.00000 167 -4.1714 2.00000 168 -4.1401 2.00000 169 -3.7723 2.00000 170 -3.7408 2.00000 171 -3.7059 2.00000 172 -3.6158 2.00000 173 -3.5491 2.00000 174 -3.5489 2.00000 175 -3.4773 2.00000 176 -3.4634 2.00000 177 -3.4433 2.00000 178 -3.4202 2.00000 179 -3.4006 2.00000 180 -3.3874 2.00000 181 -3.2896 2.00000 182 -3.2825 2.00000 183 -3.2421 2.00000 184 -3.2306 2.00000 185 -3.1988 2.00000 186 -3.1720 2.00000 187 -3.1658 2.00000 188 -3.1202 2.00000 189 -3.1053 2.00000 190 -3.0917 2.00000 191 -3.0909 2.00000 192 -3.0344 2.00000 193 -2.9916 2.00000 194 -2.9854 2.00000 195 -2.9595 2.00000 196 -2.8935 2.00000 197 -2.8704 2.00000 198 -2.8628 2.00000 199 -2.8455 2.00000 200 -2.8110 2.00000 201 -2.7458 2.00000 202 -2.6756 2.00000 203 -2.6747 2.00000 204 -2.6609 2.00000 205 -2.6585 2.00000 206 -2.6138 2.00000 207 -2.5855 2.00000 208 -2.5542 2.00000 209 -2.4420 2.00000 210 -2.4265 2.00000 211 -2.3466 2.00000 212 -2.3091 2.00000 213 -2.2738 2.00000 214 -2.2432 2.00000 215 -2.2339 2.00000 216 -2.1532 2.00000 217 -2.0770 2.00000 218 -2.0618 2.00000 219 -1.9858 2.00000 220 -1.9249 2.00000 221 -1.8819 2.00000 222 -1.8227 2.00000 223 -1.8203 2.00000 224 -1.8148 2.00000 225 -1.7814 2.00000 226 -1.7733 2.00000 227 -1.6962 2.00000 228 -1.6733 2.00000 229 -1.6705 2.00000 230 -1.6399 2.00000 231 -1.6372 2.00000 232 -1.6233 2.00000 233 -1.6046 2.00000 234 -1.5961 2.00000 235 -1.5501 2.00000 236 -1.5207 2.00000 237 -1.3651 2.00000 238 -1.3621 2.00000 239 -1.3327 2.00000 240 -1.3104 2.00000 241 -1.2893 2.00000 242 -1.2591 2.00000 243 -1.2564 2.00000 244 -1.2312 2.00000 245 -1.2098 2.00000 246 -1.1630 2.00000 247 -1.1364 2.00000 248 -1.1269 2.00000 249 -1.1122 2.00000 250 -1.0959 2.00000 251 -1.0801 2.00000 252 -1.0321 2.00000 253 -1.0264 2.00000 254 -1.0140 2.00000 255 -0.9966 2.00000 256 -0.9754 2.00000 257 -0.9553 2.00000 258 -0.9391 2.00000 259 -0.9336 2.00000 260 -0.9302 2.00000 261 -0.9177 2.00000 262 -0.9053 2.00000 263 -0.8845 2.00000 264 -0.8774 2.00000 265 -0.8489 2.00000 266 -0.8249 2.00000 267 -0.8182 2.00000 268 -0.8084 2.00000 269 -0.8042 2.00000 270 -0.7981 2.00000 271 -0.7937 2.00000 272 -0.7248 2.00000 273 -0.7107 2.00000 274 -0.6771 2.00000 275 -0.6132 2.00000 276 -0.6072 2.00000 277 -0.5910 2.00000 278 -0.5848 2.00000 279 -0.4430 2.00000 280 -0.4113 2.00000 281 5.1439 0.00000 282 5.4008 0.00000 283 6.0960 0.00000 284 6.1391 0.00000 285 6.1950 0.00000 286 6.3750 0.00000 287 6.7392 0.00000 288 6.7637 0.00000 289 6.8290 0.00000 290 6.8739 0.00000 291 6.8933 0.00000 292 7.0115 0.00000 293 7.0461 0.00000 294 7.1131 0.00000 295 7.1423 0.00000 296 7.2535 0.00000 297 7.3545 0.00000 298 7.3714 0.00000 299 7.4199 0.00000 300 7.5809 0.00000 301 7.6222 0.00000 302 7.6254 0.00000 303 7.6672 0.00000 304 7.7018 0.00000 305 7.7239 0.00000 306 7.7322 0.00000 307 7.7745 0.00000 308 7.8034 0.00000 309 7.9189 0.00000 310 7.9428 0.00000 311 7.9609 0.00000 312 8.0089 0.00000 313 8.0236 0.00000 314 8.0684 0.00000 315 8.0859 0.00000 316 8.1288 0.00000 317 8.1637 0.00000 318 8.2091 0.00000 319 8.2165 0.00000 320 8.2187 0.00000 321 8.2791 0.00000 322 8.3276 0.00000 323 8.3878 0.00000 324 8.4288 0.00000 325 8.4588 0.00000 326 8.4771 0.00000 327 8.5401 0.00000 328 8.5706 0.00000 329 8.5772 0.00000 330 8.6396 0.00000 331 8.6462 0.00000 332 8.7146 0.00000 333 8.7267 0.00000 334 8.7844 0.00000 335 8.7977 0.00000 336 8.8141 0.00000 337 8.8161 0.00000 338 8.8442 0.00000 339 8.8576 0.00000 340 8.8828 0.00000 341 8.8923 0.00000 342 8.9018 0.00000 343 8.9264 0.00000 344 8.9560 0.00000 345 8.9594 0.00000 346 9.0625 0.00000 347 9.0912 0.00000 348 9.0914 0.00000 349 9.0999 0.00000 350 9.1369 0.00000 351 9.1484 0.00000 352 9.1939 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0682 2.00000 2 -28.0682 2.00000 3 -27.8235 2.00000 4 -27.8235 2.00000 5 -27.6077 2.00000 6 -27.6077 2.00000 7 -27.6014 2.00000 8 -27.6014 2.00000 9 -23.4268 2.00000 10 -23.4193 2.00000 11 -23.3602 2.00000 12 -23.3558 2.00000 13 -23.1795 2.00000 14 -23.1700 2.00000 15 -23.1144 2.00000 16 -23.1087 2.00000 17 -20.2115 2.00000 18 -20.2101 2.00000 19 -19.8176 2.00000 20 -19.8003 2.00000 21 -19.7994 2.00000 22 -19.7958 2.00000 23 -19.7828 2.00000 24 -19.7407 2.00000 25 -19.7294 2.00000 26 -19.6976 2.00000 27 -19.6868 2.00000 28 -19.6725 2.00000 29 -19.6221 2.00000 30 -19.6206 2.00000 31 -19.5569 2.00000 32 -19.5566 2.00000 33 -19.4980 2.00000 34 -19.4745 2.00000 35 -19.4635 2.00000 36 -19.3941 2.00000 37 -19.2637 2.00000 38 -19.2425 2.00000 39 -19.1974 2.00000 40 -19.1927 2.00000 41 -19.1863 2.00000 42 -19.1774 2.00000 43 -19.1323 2.00000 44 -19.1310 2.00000 45 -19.1256 2.00000 46 -19.1008 2.00000 47 -19.0877 2.00000 48 -19.0685 2.00000 49 -19.0562 2.00000 50 -19.0355 2.00000 51 -18.9992 2.00000 52 -18.9850 2.00000 53 -18.9692 2.00000 54 -18.9378 2.00000 55 -18.9283 2.00000 56 -18.9131 2.00000 57 -18.8884 2.00000 58 -18.8864 2.00000 59 -18.8823 2.00000 60 -18.8633 2.00000 61 -18.8246 2.00000 62 -18.8071 2.00000 63 -13.5241 2.00000 64 -13.5240 2.00000 65 -13.0682 2.00000 66 -13.0677 2.00000 67 -12.9413 2.00000 68 -12.9407 2.00000 69 -12.8063 2.00000 70 -12.8061 2.00000 71 -11.5955 2.00000 72 -11.5949 2.00000 73 -11.5650 2.00000 74 -11.5642 2.00000 75 -11.5471 2.00000 76 -11.5468 2.00000 77 -11.3655 2.00000 78 -11.3654 2.00000 79 -11.3206 2.00000 80 -11.3195 2.00000 81 -11.3096 2.00000 82 -11.3089 2.00000 83 -11.1922 2.00000 84 -11.1919 2.00000 85 -11.1533 2.00000 86 -11.1533 2.00000 87 -11.1238 2.00000 88 -11.1237 2.00000 89 -11.1044 2.00000 90 -11.1039 2.00000 91 -11.1022 2.00000 92 -11.1020 2.00000 93 -11.0876 2.00000 94 -11.0875 2.00000 95 -9.4152 2.00000 96 -9.2377 2.00000 97 -9.2180 2.00000 98 -9.1946 2.00000 99 -9.0209 2.00000 100 -8.9822 2.00000 101 -8.9691 2.00000 102 -8.7746 2.00000 103 -8.0807 2.00000 104 -8.0569 2.00000 105 -7.7835 2.00000 106 -7.7313 2.00000 107 -7.6794 2.00000 108 -7.6606 2.00000 109 -7.6560 2.00000 110 -7.6397 2.00000 111 -7.6049 2.00000 112 -7.5652 2.00000 113 -7.5318 2.00000 114 -7.4722 2.00000 115 -7.4658 2.00000 116 -7.4556 2.00000 117 -7.4515 2.00000 118 -7.4229 2.00000 119 -7.3613 2.00000 120 -7.2737 2.00000 121 -7.2087 2.00000 122 -7.2040 2.00000 123 -7.1610 2.00000 124 -7.0791 2.00000 125 -6.9876 2.00000 126 -6.9088 2.00000 127 -6.8855 2.00000 128 -6.8539 2.00000 129 -6.7437 2.00000 130 -6.7267 2.00000 131 -6.6777 2.00000 132 -6.6420 2.00000 133 -6.5647 2.00000 134 -6.5493 2.00000 135 -6.5444 2.00000 136 -6.5247 2.00000 137 -6.3757 2.00000 138 -6.3565 2.00000 139 -6.3273 2.00000 140 -6.3153 2.00000 141 -6.2901 2.00000 142 -6.1781 2.00000 143 -6.1779 2.00000 144 -6.1660 2.00000 145 -5.9968 2.00000 146 -5.9717 2.00000 147 -5.7840 2.00000 148 -5.7606 2.00000 149 -5.3634 2.00000 150 -5.3104 2.00000 151 -5.2857 2.00000 152 -5.2429 2.00000 153 -5.2209 2.00000 154 -5.1977 2.00000 155 -4.9562 2.00000 156 -4.9556 2.00000 157 -4.7899 2.00000 158 -4.7408 2.00000 159 -4.6559 2.00000 160 -4.6199 2.00000 161 -4.5337 2.00000 162 -4.4734 2.00000 163 -4.4443 2.00000 164 -4.4273 2.00000 165 -4.2246 2.00000 166 -4.1934 2.00000 167 -4.1790 2.00000 168 -4.1327 2.00000 169 -3.7715 2.00000 170 -3.7444 2.00000 171 -3.6976 2.00000 172 -3.6160 2.00000 173 -3.5695 2.00000 174 -3.5291 2.00000 175 -3.4980 2.00000 176 -3.4439 2.00000 177 -3.4415 2.00000 178 -3.4205 2.00000 179 -3.3986 2.00000 180 -3.3875 2.00000 181 -3.3261 2.00000 182 -3.2450 2.00000 183 -3.2363 2.00000 184 -3.2053 2.00000 185 -3.2001 2.00000 186 -3.1940 2.00000 187 -3.1465 2.00000 188 -3.1436 2.00000 189 -3.1283 2.00000 190 -3.0776 2.00000 191 -3.0629 2.00000 192 -3.0604 2.00000 193 -2.9983 2.00000 194 -2.9309 2.00000 195 -2.9222 2.00000 196 -2.9208 2.00000 197 -2.8817 2.00000 198 -2.8499 2.00000 199 -2.8219 2.00000 200 -2.8198 2.00000 201 -2.7546 2.00000 202 -2.7438 2.00000 203 -2.6667 2.00000 204 -2.6662 2.00000 205 -2.6340 2.00000 206 -2.6201 2.00000 207 -2.5916 2.00000 208 -2.5743 2.00000 209 -2.4206 2.00000 210 -2.3944 2.00000 211 -2.3405 2.00000 212 -2.3385 2.00000 213 -2.2526 2.00000 214 -2.2505 2.00000 215 -2.2425 2.00000 216 -2.1466 2.00000 217 -2.0901 2.00000 218 -2.0655 2.00000 219 -1.9938 2.00000 220 -1.9367 2.00000 221 -1.8714 2.00000 222 -1.8265 2.00000 223 -1.8181 2.00000 224 -1.8110 2.00000 225 -1.7924 2.00000 226 -1.7905 2.00000 227 -1.7153 2.00000 228 -1.6688 2.00000 229 -1.6602 2.00000 230 -1.6432 2.00000 231 -1.6388 2.00000 232 -1.6147 2.00000 233 -1.6084 2.00000 234 -1.5792 2.00000 235 -1.5247 2.00000 236 -1.5164 2.00000 237 -1.3834 2.00000 238 -1.3375 2.00000 239 -1.3281 2.00000 240 -1.3179 2.00000 241 -1.3161 2.00000 242 -1.2633 2.00000 243 -1.2526 2.00000 244 -1.2337 2.00000 245 -1.2229 2.00000 246 -1.1637 2.00000 247 -1.1384 2.00000 248 -1.1301 2.00000 249 -1.1069 2.00000 250 -1.0836 2.00000 251 -1.0754 2.00000 252 -1.0624 2.00000 253 -1.0237 2.00000 254 -1.0005 2.00000 255 -0.9878 2.00000 256 -0.9740 2.00000 257 -0.9596 2.00000 258 -0.9421 2.00000 259 -0.9209 2.00000 260 -0.9114 2.00000 261 -0.8925 2.00000 262 -0.8901 2.00000 263 -0.8886 2.00000 264 -0.8595 2.00000 265 -0.8558 2.00000 266 -0.8449 2.00000 267 -0.8201 2.00000 268 -0.8092 2.00000 269 -0.8062 2.00000 270 -0.8062 2.00000 271 -0.7786 2.00000 272 -0.7670 2.00000 273 -0.7063 2.00000 274 -0.6876 2.00000 275 -0.6405 2.00000 276 -0.6093 2.00000 277 -0.5978 2.00000 278 -0.5330 2.00000 279 -0.4406 2.00000 280 -0.4309 2.00000 281 5.2898 0.00000 282 5.6884 0.00000 283 5.7021 0.00000 284 5.7681 0.00000 285 6.3110 0.00000 286 6.4547 0.00000 287 6.6093 0.00000 288 6.6530 0.00000 289 6.8369 0.00000 290 6.8602 0.00000 291 7.0370 0.00000 292 7.1156 0.00000 293 7.1295 0.00000 294 7.1675 0.00000 295 7.2006 0.00000 296 7.3259 0.00000 297 7.3459 0.00000 298 7.4144 0.00000 299 7.4772 0.00000 300 7.5143 0.00000 301 7.5344 0.00000 302 7.6105 0.00000 303 7.6218 0.00000 304 7.7344 0.00000 305 7.7527 0.00000 306 7.8071 0.00000 307 7.8600 0.00000 308 7.8898 0.00000 309 7.9021 0.00000 310 7.9138 0.00000 311 7.9506 0.00000 312 7.9889 0.00000 313 7.9894 0.00000 314 8.0608 0.00000 315 8.0772 0.00000 316 8.1223 0.00000 317 8.1350 0.00000 318 8.1585 0.00000 319 8.1850 0.00000 320 8.2406 0.00000 321 8.3138 0.00000 322 8.3604 0.00000 323 8.4141 0.00000 324 8.4318 0.00000 325 8.4409 0.00000 326 8.4467 0.00000 327 8.5006 0.00000 328 8.5267 0.00000 329 8.5732 0.00000 330 8.5824 0.00000 331 8.5918 0.00000 332 8.6355 0.00000 333 8.6530 0.00000 334 8.7266 0.00000 335 8.7685 0.00000 336 8.7700 0.00000 337 8.7867 0.00000 338 8.8157 0.00000 339 8.8597 0.00000 340 8.8656 0.00000 341 8.8930 0.00000 342 8.9404 0.00000 343 9.0113 0.00000 344 9.0226 0.00000 345 9.0405 0.00000 346 9.0645 0.00000 347 9.0676 0.00000 348 9.1098 0.00000 349 9.1398 0.00000 350 9.2111 0.00000 351 9.2269 0.00000 352 9.2339 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0682 2.00000 2 -28.0682 2.00000 3 -27.8235 2.00000 4 -27.8235 2.00000 5 -27.6077 2.00000 6 -27.6076 2.00000 7 -27.6015 2.00000 8 -27.6014 2.00000 9 -23.4259 2.00000 10 -23.4201 2.00000 11 -23.3612 2.00000 12 -23.3549 2.00000 13 -23.1800 2.00000 14 -23.1694 2.00000 15 -23.1139 2.00000 16 -23.1092 2.00000 17 -20.2116 2.00000 18 -20.2101 2.00000 19 -19.8171 2.00000 20 -19.8036 2.00000 21 -19.7988 2.00000 22 -19.7953 2.00000 23 -19.7749 2.00000 24 -19.7428 2.00000 25 -19.7384 2.00000 26 -19.6878 2.00000 27 -19.6866 2.00000 28 -19.6780 2.00000 29 -19.6214 2.00000 30 -19.6213 2.00000 31 -19.5597 2.00000 32 -19.5544 2.00000 33 -19.4972 2.00000 34 -19.4744 2.00000 35 -19.4633 2.00000 36 -19.3951 2.00000 37 -19.2566 2.00000 38 -19.2468 2.00000 39 -19.2022 2.00000 40 -19.1974 2.00000 41 -19.1793 2.00000 42 -19.1791 2.00000 43 -19.1339 2.00000 44 -19.1286 2.00000 45 -19.1229 2.00000 46 -19.1050 2.00000 47 -19.0899 2.00000 48 -19.0707 2.00000 49 -19.0487 2.00000 50 -19.0199 2.00000 51 -19.0167 2.00000 52 -18.9836 2.00000 53 -18.9694 2.00000 54 -18.9381 2.00000 55 -18.9285 2.00000 56 -18.9137 2.00000 57 -18.8876 2.00000 58 -18.8863 2.00000 59 -18.8803 2.00000 60 -18.8647 2.00000 61 -18.8251 2.00000 62 -18.8068 2.00000 63 -13.5244 2.00000 64 -13.5237 2.00000 65 -13.0680 2.00000 66 -13.0679 2.00000 67 -12.9417 2.00000 68 -12.9401 2.00000 69 -12.8082 2.00000 70 -12.8042 2.00000 71 -11.5954 2.00000 72 -11.5951 2.00000 73 -11.5661 2.00000 74 -11.5631 2.00000 75 -11.5470 2.00000 76 -11.5468 2.00000 77 -11.3656 2.00000 78 -11.3652 2.00000 79 -11.3207 2.00000 80 -11.3192 2.00000 81 -11.3096 2.00000 82 -11.3094 2.00000 83 -11.1966 2.00000 84 -11.1867 2.00000 85 -11.1568 2.00000 86 -11.1511 2.00000 87 -11.1258 2.00000 88 -11.1217 2.00000 89 -11.1046 2.00000 90 -11.1037 2.00000 91 -11.1033 2.00000 92 -11.1009 2.00000 93 -11.0882 2.00000 94 -11.0869 2.00000 95 -9.4164 2.00000 96 -9.2298 2.00000 97 -9.2140 2.00000 98 -9.1897 2.00000 99 -9.0459 2.00000 100 -8.9771 2.00000 101 -8.9682 2.00000 102 -8.7702 2.00000 103 -8.0816 2.00000 104 -8.0578 2.00000 105 -7.7914 2.00000 106 -7.7054 2.00000 107 -7.6876 2.00000 108 -7.6567 2.00000 109 -7.6538 2.00000 110 -7.6281 2.00000 111 -7.6096 2.00000 112 -7.6087 2.00000 113 -7.4920 2.00000 114 -7.4847 2.00000 115 -7.4807 2.00000 116 -7.4556 2.00000 117 -7.4503 2.00000 118 -7.4273 2.00000 119 -7.3354 2.00000 120 -7.2783 2.00000 121 -7.1958 2.00000 122 -7.1923 2.00000 123 -7.1901 2.00000 124 -7.0945 2.00000 125 -6.9823 2.00000 126 -6.8879 2.00000 127 -6.8791 2.00000 128 -6.8577 2.00000 129 -6.7587 2.00000 130 -6.7286 2.00000 131 -6.6954 2.00000 132 -6.6027 2.00000 133 -6.5967 2.00000 134 -6.5877 2.00000 135 -6.5333 2.00000 136 -6.4987 2.00000 137 -6.3764 2.00000 138 -6.3353 2.00000 139 -6.3333 2.00000 140 -6.3152 2.00000 141 -6.2801 2.00000 142 -6.2089 2.00000 143 -6.1731 2.00000 144 -6.1516 2.00000 145 -6.0113 2.00000 146 -5.9546 2.00000 147 -5.7766 2.00000 148 -5.7736 2.00000 149 -5.3513 2.00000 150 -5.2804 2.00000 151 -5.2754 2.00000 152 -5.2625 2.00000 153 -5.2533 2.00000 154 -5.1878 2.00000 155 -4.9848 2.00000 156 -4.9413 2.00000 157 -4.8021 2.00000 158 -4.7162 2.00000 159 -4.6850 2.00000 160 -4.5918 2.00000 161 -4.5100 2.00000 162 -4.4860 2.00000 163 -4.4749 2.00000 164 -4.4227 2.00000 165 -4.2193 2.00000 166 -4.1949 2.00000 167 -4.1827 2.00000 168 -4.1403 2.00000 169 -3.7683 2.00000 170 -3.7408 2.00000 171 -3.7087 2.00000 172 -3.6304 2.00000 173 -3.5581 2.00000 174 -3.5102 2.00000 175 -3.4955 2.00000 176 -3.4428 2.00000 177 -3.4377 2.00000 178 -3.4152 2.00000 179 -3.3939 2.00000 180 -3.3885 2.00000 181 -3.2831 2.00000 182 -3.2774 2.00000 183 -3.2576 2.00000 184 -3.2284 2.00000 185 -3.2265 2.00000 186 -3.1515 2.00000 187 -3.1155 2.00000 188 -3.1115 2.00000 189 -3.1016 2.00000 190 -3.0966 2.00000 191 -3.0728 2.00000 192 -3.0652 2.00000 193 -3.0361 2.00000 194 -2.9661 2.00000 195 -2.9619 2.00000 196 -2.8910 2.00000 197 -2.8610 2.00000 198 -2.8420 2.00000 199 -2.8260 2.00000 200 -2.8144 2.00000 201 -2.7380 2.00000 202 -2.7119 2.00000 203 -2.6828 2.00000 204 -2.6762 2.00000 205 -2.6477 2.00000 206 -2.5989 2.00000 207 -2.5782 2.00000 208 -2.5706 2.00000 209 -2.4669 2.00000 210 -2.3906 2.00000 211 -2.3603 2.00000 212 -2.3118 2.00000 213 -2.2584 2.00000 214 -2.2467 2.00000 215 -2.2308 2.00000 216 -2.1390 2.00000 217 -2.0888 2.00000 218 -2.0807 2.00000 219 -1.9925 2.00000 220 -1.9391 2.00000 221 -1.8842 2.00000 222 -1.8374 2.00000 223 -1.8223 2.00000 224 -1.8133 2.00000 225 -1.8032 2.00000 226 -1.7862 2.00000 227 -1.6964 2.00000 228 -1.6767 2.00000 229 -1.6589 2.00000 230 -1.6486 2.00000 231 -1.6437 2.00000 232 -1.6117 2.00000 233 -1.5922 2.00000 234 -1.5787 2.00000 235 -1.5317 2.00000 236 -1.4932 2.00000 237 -1.3963 2.00000 238 -1.3457 2.00000 239 -1.3298 2.00000 240 -1.3245 2.00000 241 -1.3035 2.00000 242 -1.2806 2.00000 243 -1.2799 2.00000 244 -1.2308 2.00000 245 -1.2038 2.00000 246 -1.1686 2.00000 247 -1.1398 2.00000 248 -1.1366 2.00000 249 -1.1164 2.00000 250 -1.0780 2.00000 251 -1.0550 2.00000 252 -1.0469 2.00000 253 -0.9974 2.00000 254 -0.9855 2.00000 255 -0.9809 2.00000 256 -0.9682 2.00000 257 -0.9537 2.00000 258 -0.9482 2.00000 259 -0.9308 2.00000 260 -0.9081 2.00000 261 -0.9039 2.00000 262 -0.8932 2.00000 263 -0.8931 2.00000 264 -0.8799 2.00000 265 -0.8743 2.00000 266 -0.8299 2.00000 267 -0.8278 2.00000 268 -0.8201 2.00000 269 -0.7987 2.00000 270 -0.7871 2.00000 271 -0.7815 2.00000 272 -0.7515 2.00000 273 -0.7212 2.00000 274 -0.6879 2.00000 275 -0.6469 2.00000 276 -0.6225 2.00000 277 -0.5925 2.00000 278 -0.5347 2.00000 279 -0.4326 2.00000 280 -0.4279 2.00000 281 5.3797 0.00000 282 5.6550 0.00000 283 5.8221 0.00000 284 5.9189 0.00000 285 5.9684 0.00000 286 6.2330 0.00000 287 6.4959 0.00000 288 6.6770 0.00000 289 6.8198 0.00000 290 6.8843 0.00000 291 7.1080 0.00000 292 7.1207 0.00000 293 7.2113 0.00000 294 7.2888 0.00000 295 7.3042 0.00000 296 7.3085 0.00000 297 7.3737 0.00000 298 7.4228 0.00000 299 7.4377 0.00000 300 7.5156 0.00000 301 7.5623 0.00000 302 7.7047 0.00000 303 7.7237 0.00000 304 7.7449 0.00000 305 7.7740 0.00000 306 7.7821 0.00000 307 7.8006 0.00000 308 7.8531 0.00000 309 7.8805 0.00000 310 7.9343 0.00000 311 7.9840 0.00000 312 8.0157 0.00000 313 8.0489 0.00000 314 8.0872 0.00000 315 8.0999 0.00000 316 8.1083 0.00000 317 8.1152 0.00000 318 8.2012 0.00000 319 8.2232 0.00000 320 8.2365 0.00000 321 8.2399 0.00000 322 8.2545 0.00000 323 8.3021 0.00000 324 8.3376 0.00000 325 8.4096 0.00000 326 8.4282 0.00000 327 8.4904 0.00000 328 8.5773 0.00000 329 8.5789 0.00000 330 8.5800 0.00000 331 8.6203 0.00000 332 8.6217 0.00000 333 8.6310 0.00000 334 8.6968 0.00000 335 8.6978 0.00000 336 8.7565 0.00000 337 8.7719 0.00000 338 8.8249 0.00000 339 8.8337 0.00000 340 8.8525 0.00000 341 8.8926 0.00000 342 8.9107 0.00000 343 8.9572 0.00000 344 9.0274 0.00000 345 9.0389 0.00000 346 9.0699 0.00000 347 9.1514 0.00000 348 9.1574 0.00000 349 9.1944 0.00000 350 9.2177 0.00000 351 9.2808 0.00000 352 9.3373 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.720 0.133 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.133 -2.149 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.746 0.000 -0.000 -16.499 0.000 -0.000 -0.001 -0.001 0.000 -16.750 0.001 0.000 -16.503 0.001 -0.002 -0.003 -0.000 0.001 -16.750 -0.000 0.001 -16.503 0.000 0.000 -16.499 0.000 -0.000 -16.249 0.000 -0.000 -0.001 -0.001 0.000 -16.503 0.001 0.000 -16.253 0.001 -0.002 -0.003 -0.000 0.001 -16.503 -0.000 0.001 -16.253 -0.000 -0.000 -0.003 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.002 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.013 -0.042 0.000 0.013 0.042 0.000 0.000 0.001 -0.001 0.001 -0.006 0.219 0.000 0.073 0.082 0.000 -0.065 -0.058 0.000 0.000 0.000 -0.001 -0.003 0.000 0.000 3.475 0.000 0.000 -1.432 0.000 0.000 0.042 0.004 0.000 0.000 0.000 -0.013 0.073 0.000 3.208 -0.019 0.000 -1.214 0.027 0.000 0.000 0.036 -0.010 -0.006 -0.042 0.082 0.000 -0.019 3.201 0.000 0.027 -1.205 0.000 0.000 -0.029 -0.015 0.007 0.000 0.000 -1.432 0.000 0.000 1.401 0.000 0.000 -0.033 -0.004 0.000 0.000 0.000 0.013 -0.065 0.000 -1.214 0.027 0.000 1.230 -0.035 0.000 0.000 -0.030 0.012 0.005 0.042 -0.058 0.000 0.027 -1.205 0.000 -0.035 1.219 0.000 0.000 0.023 0.014 -0.003 0.000 0.000 0.042 0.000 0.000 -0.033 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.004 0.000 0.000 -0.004 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.036 -0.029 0.000 -0.030 0.023 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.010 -0.015 0.000 0.012 0.014 0.000 0.000 0.001 0.003 -0.000 0.001 -0.003 0.000 -0.006 0.007 0.000 0.005 -0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2979579 Edisp (eV): -12.52802 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1153.80090 1153.80090 1153.80090 Ewald -5317.37075 -8100.39359 -7551.60335 -0.00000 0.00000 386.77199 Hartree 5848.82764 3990.03657 4249.48094 -0.00000 0.00001 334.16965 E(xc) -2509.17670 -2514.16262 -2511.73230 0.00016 0.00002 0.84184 Local -8800.93503 -4351.30114 -5031.00758 0.00167 -0.00000 -732.29954 n-local -687.02171 -696.47998 -692.41258 -0.01404 0.00019 -2.49195 augment 156.83078 168.58343 159.34831 -0.00011 -0.00002 1.85573 Kinetic 10168.11705 10363.42332 10236.80742 0.06379 0.00324 10.49410 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.50200 -14.44634 -13.88125 -0.00000 0.00000 0.45480 ------------------------------------------------------------------------------------- Total -0.42984 -0.93945 -1.19948 0.00000 0.00000 -0.20338 in kB -0.46018 -1.00575 -1.28413 0.00000 0.00000 -0.21773 external pressure = -0.92 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1496.56 direct lattice vectors reciprocal lattice vectors 19.671687793 0.000000000 -0.169114263 0.050875510 -0.062251345 0.004772756 9.835843896 8.031955019 -0.084557131 0.000000000 0.124502689 0.000000000 -0.889287518 0.000000000 9.479420313 0.000907627 0.000000000 0.105576829 length of vectors 19.672414703 12.698947850 9.521042052 0.080537734 0.124502689 0.105580731 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.138E+03 -.292E-06 0.616E+02 0.137E+03 -.333E-11 -.620E+02 0.104E+01 0.000E+00 0.379E+00 0.151E-01 -.519E-06 0.108E-02 0.138E+03 0.292E-06 -.616E+02 -.137E+03 0.409E-12 0.620E+02 -.104E+01 0.000E+00 -.379E+00 -.151E-01 0.519E-06 -.108E-02 -.142E+03 -.444E-06 0.819E+02 0.141E+03 0.115E-10 -.817E+02 0.635E+00 0.000E+00 -.299E+00 -.418E-04 0.187E-06 -.282E-02 0.142E+03 0.444E-06 -.819E+02 -.141E+03 -.127E-10 0.817E+02 -.635E+00 0.000E+00 0.299E+00 0.418E-04 -.187E-06 0.282E-02 -.271E+02 -.726E+02 -.720E+02 0.266E+02 0.720E+02 0.724E+02 0.482E+00 0.554E+00 -.301E+00 0.807E-02 -.309E-02 0.791E-03 0.271E+02 -.726E+02 0.720E+02 -.266E+02 0.720E+02 -.724E+02 -.482E+00 0.554E+00 0.301E+00 -.807E-02 -.309E-02 -.791E-03 0.271E+02 0.726E+02 0.720E+02 -.266E+02 -.720E+02 -.724E+02 -.482E+00 -.554E+00 0.301E+00 -.807E-02 0.309E-02 -.791E-03 -.271E+02 0.726E+02 -.720E+02 0.266E+02 -.720E+02 0.724E+02 0.482E+00 -.554E+00 -.301E+00 0.807E-02 0.309E-02 0.791E-03 -.635E-12 -.122E-13 -.218E-11 0.136E-11 0.911E-12 -.435E-12 0.258E-25 0.000E+00 0.207E-24 -.184E-12 -.158E-12 0.112E-12 0.565E-13 -.219E-13 0.158E-13 -.518E-13 -.216E-12 0.236E-12 0.535E-25 0.000E+00 0.000E+00 0.141E-12 -.338E-12 -.306E-12 -.171E-13 -.426E-13 0.113E-14 -.167E-12 0.329E-12 -.263E-12 0.103E-24 0.000E+00 -.103E-24 -.135E-12 -.145E-12 -.800E-12 -.509E-12 -.519E-12 0.196E-11 0.326E-11 0.742E-11 -.184E-11 0.207E-24 0.000E+00 0.000E+00 0.169E-12 -.283E-12 0.414E-12 0.365E+01 0.496E+00 0.308E+01 -.361E+01 -.217E+00 -.336E+01 -.448E-01 -.256E+00 0.286E+00 0.547E-04 -.192E-02 0.133E-03 -.365E+01 0.496E+00 -.308E+01 0.361E+01 -.217E+00 0.336E+01 0.448E-01 -.256E+00 -.286E+00 -.545E-04 -.192E-02 -.133E-03 -.365E+01 -.496E+00 -.308E+01 0.361E+01 0.217E+00 0.336E+01 0.448E-01 0.256E+00 -.286E+00 -.547E-04 0.192E-02 -.133E-03 0.365E+01 -.496E+00 0.308E+01 -.361E+01 0.217E+00 -.336E+01 -.448E-01 0.256E+00 0.286E+00 0.545E-04 0.192E-02 0.133E-03 -.530E+02 0.258E+01 -.853E+01 0.519E+02 -.481E+01 0.847E+01 0.108E+01 0.226E+01 0.346E-01 0.970E-02 -.368E-02 0.429E-03 0.530E+02 0.258E+01 0.853E+01 -.519E+02 -.481E+01 -.847E+01 -.108E+01 0.226E+01 -.346E-01 -.970E-02 -.368E-02 -.429E-03 0.530E+02 -.258E+01 0.853E+01 -.519E+02 0.481E+01 -.847E+01 -.108E+01 -.226E+01 -.346E-01 -.970E-02 0.368E-02 -.429E-03 -.530E+02 -.258E+01 -.853E+01 0.519E+02 0.481E+01 0.847E+01 0.108E+01 -.226E+01 0.346E-01 0.970E-02 0.368E-02 0.429E-03 0.532E+02 -.966E+01 0.846E+00 -.556E+02 0.111E+02 -.409E+00 0.247E+01 -.136E+01 -.441E+00 -.810E-02 -.377E-02 -.312E-03 -.532E+02 -.966E+01 -.846E+00 0.556E+02 0.111E+02 0.409E+00 -.247E+01 -.136E+01 0.441E+00 0.810E-02 -.377E-02 0.312E-03 -.532E+02 0.966E+01 -.846E+00 0.556E+02 -.111E+02 0.409E+00 -.247E+01 0.136E+01 0.441E+00 0.810E-02 0.377E-02 0.312E-03 0.532E+02 0.966E+01 0.846E+00 -.556E+02 -.111E+02 -.409E+00 0.247E+01 0.136E+01 -.441E+00 -.810E-02 0.377E-02 -.312E-03 -.718E+01 -.342E-05 -.503E+02 0.684E+01 0.157E-11 0.506E+02 0.308E+00 0.000E+00 -.334E+00 -.504E-03 0.317E-06 -.111E-02 0.718E+01 0.342E-05 0.503E+02 -.684E+01 -.449E-11 -.506E+02 -.308E+00 0.000E+00 0.334E+00 0.504E-03 -.317E-06 0.111E-02 0.108E+02 0.166E-05 0.443E+02 -.109E+02 -.995E-12 -.448E+02 0.513E-01 0.000E+00 0.521E+00 0.463E-02 0.206E-06 -.179E-02 -.108E+02 -.166E-05 -.443E+02 0.109E+02 -.185E-11 0.448E+02 -.513E-01 0.000E+00 -.521E+00 -.463E-02 -.206E-06 0.179E-02 0.195E+02 -.798E+02 0.340E+02 -.198E+02 0.800E+02 -.344E+02 0.315E+00 -.163E+00 0.419E+00 0.100E-01 -.265E-02 0.129E-02 -.195E+02 -.798E+02 -.340E+02 0.198E+02 0.800E+02 0.344E+02 -.315E+00 -.163E+00 -.419E+00 -.100E-01 -.265E-02 -.129E-02 -.195E+02 0.798E+02 -.340E+02 0.198E+02 -.800E+02 0.344E+02 -.315E+00 0.163E+00 -.419E+00 -.100E-01 0.265E-02 -.129E-02 0.195E+02 0.798E+02 0.340E+02 -.198E+02 -.800E+02 -.344E+02 0.315E+00 0.163E+00 0.419E+00 0.100E-01 0.265E-02 0.129E-02 0.232E+02 -.218E+03 0.109E+03 -.344E+02 0.252E+03 -.130E+03 0.113E+02 -.348E+02 0.208E+02 0.508E-02 -.298E-02 0.101E-02 -.232E+02 -.218E+03 -.109E+03 0.344E+02 0.252E+03 0.130E+03 -.113E+02 -.348E+02 -.208E+02 -.508E-02 -.298E-02 -.101E-02 -.232E+02 0.218E+03 -.109E+03 0.344E+02 -.252E+03 0.130E+03 -.113E+02 0.348E+02 -.208E+02 -.508E-02 0.298E-02 -.101E-02 0.232E+02 0.218E+03 0.109E+03 -.344E+02 -.252E+03 -.130E+03 0.113E+02 0.348E+02 0.208E+02 0.508E-02 0.298E-02 0.101E-02 0.128E+02 0.223E+03 0.108E+03 -.216E+02 -.260E+03 -.130E+03 0.890E+01 0.370E+02 0.226E+02 0.718E-02 -.473E-02 0.364E-02 -.128E+02 0.223E+03 -.108E+03 0.216E+02 -.260E+03 0.130E+03 -.890E+01 0.370E+02 -.226E+02 -.718E-02 -.473E-02 -.364E-02 -.128E+02 -.223E+03 -.108E+03 0.216E+02 0.260E+03 0.130E+03 -.890E+01 -.370E+02 -.226E+02 -.718E-02 0.473E-02 -.364E-02 0.128E+02 -.223E+03 0.108E+03 -.216E+02 0.260E+03 -.130E+03 0.890E+01 -.370E+02 0.226E+02 0.718E-02 0.473E-02 0.364E-02 0.339E+02 0.188E+02 -.235E+03 -.475E+02 -.207E+02 0.276E+03 0.137E+02 0.185E+01 -.408E+02 0.905E-02 -.193E-02 -.322E-02 -.339E+02 0.188E+02 0.235E+03 0.475E+02 -.207E+02 -.276E+03 -.137E+02 0.185E+01 0.408E+02 -.905E-02 -.193E-02 0.322E-02 -.339E+02 -.188E+02 0.235E+03 0.475E+02 0.207E+02 -.276E+03 -.137E+02 -.185E+01 0.408E+02 -.905E-02 0.193E-02 0.322E-02 0.339E+02 -.188E+02 -.235E+03 -.475E+02 0.207E+02 0.276E+03 0.137E+02 -.185E+01 -.408E+02 0.905E-02 0.193E-02 -.322E-02 -.892E+01 -.201E+03 0.986E+02 0.225E+00 0.235E+03 -.115E+03 0.879E+01 -.339E+02 0.165E+02 0.971E-02 -.647E-02 -.357E-03 0.892E+01 -.201E+03 -.986E+02 -.225E+00 0.235E+03 0.115E+03 -.879E+01 -.339E+02 -.165E+02 -.971E-02 -.647E-02 0.357E-03 0.892E+01 0.201E+03 -.986E+02 -.225E+00 -.235E+03 0.115E+03 -.879E+01 0.339E+02 -.165E+02 -.971E-02 0.647E-02 0.357E-03 -.892E+01 0.201E+03 0.986E+02 0.225E+00 -.235E+03 -.115E+03 0.879E+01 0.339E+02 0.165E+02 0.971E-02 0.647E-02 -.357E-03 0.834E+01 0.190E+03 0.104E+03 -.175E+02 -.222E+03 -.120E+03 0.918E+01 0.327E+02 0.160E+02 0.180E-02 -.473E-03 -.503E-02 -.834E+01 0.190E+03 -.104E+03 0.175E+02 -.222E+03 0.120E+03 -.918E+01 0.327E+02 -.160E+02 -.180E-02 -.473E-03 0.503E-02 -.834E+01 -.190E+03 -.104E+03 0.175E+02 0.222E+03 0.120E+03 -.918E+01 -.327E+02 -.160E+02 -.180E-02 0.473E-03 0.503E-02 0.834E+01 -.190E+03 0.104E+03 -.175E+02 0.222E+03 -.120E+03 0.918E+01 -.327E+02 0.160E+02 0.180E-02 0.473E-03 -.503E-02 0.239E+02 -.255E+02 -.207E+03 -.357E+02 0.286E+02 0.246E+03 0.118E+02 -.304E+01 -.383E+02 0.116E-02 -.631E-02 0.134E-02 -.239E+02 -.255E+02 0.207E+03 0.357E+02 0.286E+02 -.246E+03 -.118E+02 -.304E+01 0.383E+02 -.116E-02 -.631E-02 -.134E-02 -.239E+02 0.255E+02 0.207E+03 0.357E+02 -.286E+02 -.246E+03 -.118E+02 0.304E+01 0.383E+02 -.116E-02 0.631E-02 -.134E-02 0.239E+02 0.255E+02 -.207E+03 -.357E+02 -.286E+02 0.246E+03 0.118E+02 0.304E+01 -.383E+02 0.116E-02 0.631E-02 0.134E-02 -.245E+03 -.509E+02 -.908E+01 0.285E+03 0.581E+02 0.127E+02 -.403E+02 -.711E+01 -.358E+01 -.744E-03 -.221E-02 -.223E-03 0.245E+03 -.509E+02 0.908E+01 -.285E+03 0.581E+02 -.127E+02 0.403E+02 -.711E+01 0.358E+01 0.744E-03 -.221E-02 0.223E-03 0.245E+03 0.509E+02 0.908E+01 -.285E+03 -.581E+02 -.127E+02 0.403E+02 0.711E+01 0.358E+01 0.744E-03 0.221E-02 0.223E-03 -.245E+03 0.509E+02 -.908E+01 0.285E+03 -.581E+02 0.127E+02 -.403E+02 0.711E+01 -.358E+01 -.744E-03 0.221E-02 -.223E-03 -.278E+03 0.117E+02 0.110E+02 0.325E+03 -.129E+02 -.110E+02 -.471E+02 0.119E+01 0.955E-02 -.195E-03 -.942E-03 0.102E-02 0.278E+03 0.117E+02 -.110E+02 -.325E+03 -.129E+02 0.110E+02 0.471E+02 0.119E+01 -.955E-02 0.196E-03 -.943E-03 -.102E-02 0.278E+03 -.117E+02 -.110E+02 -.325E+03 0.129E+02 0.110E+02 0.471E+02 -.119E+01 -.955E-02 0.195E-03 0.942E-03 -.102E-02 -.278E+03 -.117E+02 0.110E+02 0.325E+03 0.129E+02 -.110E+02 -.471E+02 -.119E+01 0.955E-02 -.196E-03 0.943E-03 0.102E-02 0.128E+02 -.198E-05 -.108E+03 -.395E+02 0.349E-11 0.829E+02 0.268E+02 0.000E+00 0.253E+02 -.958E-02 0.142E-06 -.521E-02 -.128E+02 0.198E-05 0.108E+03 0.395E+02 -.523E-11 -.829E+02 -.268E+02 0.000E+00 -.253E+02 0.958E-02 -.142E-06 0.521E-02 0.556E+01 0.809E-05 -.109E+03 -.115E+02 0.149E-11 0.761E+02 0.592E+01 0.000E+00 0.329E+02 0.834E-02 -.150E-06 -.506E-02 -.556E+01 -.809E-05 0.109E+03 0.115E+02 0.136E-11 -.761E+02 -.592E+01 0.000E+00 -.329E+02 -.834E-02 0.150E-06 0.506E-02 0.222E+02 0.570E+02 -.883E+01 -.259E+02 -.232E+02 0.119E+01 0.374E+01 -.338E+02 0.767E+01 0.194E-02 -.334E-02 -.228E-02 -.222E+02 0.570E+02 0.883E+01 0.259E+02 -.232E+02 -.119E+01 -.374E+01 -.338E+02 -.767E+01 -.194E-02 -.334E-02 0.228E-02 -.222E+02 -.570E+02 0.883E+01 0.259E+02 0.232E+02 -.119E+01 -.374E+01 0.338E+02 -.767E+01 -.194E-02 0.334E-02 0.228E-02 0.222E+02 -.570E+02 -.883E+01 -.259E+02 0.232E+02 0.119E+01 0.374E+01 0.338E+02 0.767E+01 0.194E-02 0.334E-02 -.228E-02 0.173E+02 -.105E+03 0.163E+03 -.504E+02 0.969E+02 -.185E+03 0.331E+02 0.782E+01 0.223E+02 0.940E-02 -.281E-02 0.375E-02 -.173E+02 -.105E+03 -.163E+03 0.504E+02 0.969E+02 0.185E+03 -.331E+02 0.782E+01 -.223E+02 -.940E-02 -.281E-02 -.375E-02 -.173E+02 0.105E+03 -.163E+03 0.504E+02 -.969E+02 0.185E+03 -.331E+02 -.782E+01 -.223E+02 -.940E-02 0.281E-02 -.375E-02 0.173E+02 0.105E+03 0.163E+03 -.504E+02 -.969E+02 -.185E+03 0.331E+02 -.782E+01 0.223E+02 0.940E-02 0.281E-02 0.375E-02 -.125E+02 0.660E+02 0.109E+03 -.855E+01 -.362E+02 -.122E+03 0.211E+02 -.298E+02 0.126E+02 0.274E-03 -.163E-02 -.313E-02 0.125E+02 0.660E+02 -.109E+03 0.855E+01 -.362E+02 0.122E+03 -.211E+02 -.298E+02 -.126E+02 -.273E-03 -.163E-02 0.313E-02 0.125E+02 -.660E+02 -.109E+03 0.855E+01 0.362E+02 0.122E+03 -.211E+02 0.298E+02 -.126E+02 -.274E-03 0.163E-02 0.313E-02 -.125E+02 -.660E+02 0.109E+03 -.855E+01 0.362E+02 -.122E+03 0.211E+02 0.298E+02 0.126E+02 0.273E-03 0.163E-02 -.313E-02 -.228E+02 0.287E+02 -.309E+02 0.426E+02 -.586E+01 0.440E+02 -.198E+02 -.228E+02 -.132E+02 0.740E-02 -.290E-02 0.107E-02 0.228E+02 0.287E+02 0.309E+02 -.426E+02 -.586E+01 -.440E+02 0.198E+02 -.228E+02 0.132E+02 -.740E-02 -.290E-02 -.106E-02 0.228E+02 -.287E+02 0.309E+02 -.426E+02 0.586E+01 -.440E+02 0.198E+02 0.228E+02 0.132E+02 -.740E-02 0.290E-02 -.107E-02 -.228E+02 -.287E+02 -.309E+02 0.426E+02 0.586E+01 0.440E+02 -.198E+02 0.228E+02 -.132E+02 0.740E-02 0.290E-02 0.106E-02 0.344E+02 0.978E-05 -.579E+02 -.615E+02 0.462E-12 0.347E+02 0.270E+02 0.000E+00 0.233E+02 0.153E-01 -.270E-06 0.286E-02 -.344E+02 -.978E-05 0.579E+02 0.615E+02 0.939E-12 -.347E+02 -.270E+02 0.000E+00 -.233E+02 -.153E-01 0.270E-06 -.286E-02 -.729E+02 -.116E-05 -.705E+01 0.803E+02 0.991E-12 0.579E+01 -.756E+01 0.000E+00 0.137E+01 0.174E-02 0.610E-07 -.385E-03 0.729E+02 0.116E-05 0.705E+01 -.803E+02 -.128E-11 -.579E+01 0.756E+01 0.000E+00 -.137E+01 -.174E-02 -.610E-07 0.385E-03 0.643E+00 0.743E-06 -.964E+02 -.104E+01 0.158E-12 0.105E+03 0.322E+00 0.000E+00 -.823E+01 0.828E-04 -.624E-09 0.866E-03 -.643E+00 -.743E-06 0.964E+02 0.104E+01 0.873E-12 -.105E+03 -.322E+00 0.000E+00 0.823E+01 -.828E-04 0.624E-09 -.866E-03 -.532E+02 -.241E-06 -.341E+02 0.598E+02 0.381E-12 0.367E+02 -.672E+01 0.000E+00 -.249E+01 0.185E-02 -.193E-07 -.145E-03 0.532E+02 0.241E-06 0.341E+02 -.598E+02 0.216E-12 -.367E+02 0.672E+01 0.000E+00 0.249E+01 -.185E-02 0.193E-07 0.145E-03 0.452E+02 0.302E-05 -.925E+02 -.501E+02 -.653E-13 0.995E+02 0.475E+01 0.000E+00 -.695E+01 0.240E-03 -.881E-08 -.795E-05 -.452E+02 -.302E-05 0.925E+02 0.501E+02 0.117E-12 -.995E+02 -.475E+01 0.000E+00 0.695E+01 -.240E-03 0.881E-08 0.795E-05 -.352E+02 0.309E+02 -.475E+02 0.395E+02 -.332E+02 0.525E+02 -.434E+01 0.221E+01 -.501E+01 -.496E-03 -.699E-04 -.329E-03 0.352E+02 0.309E+02 0.475E+02 -.395E+02 -.332E+02 -.525E+02 0.434E+01 0.221E+01 0.501E+01 0.496E-03 -.700E-04 0.329E-03 0.352E+02 -.309E+02 0.475E+02 -.395E+02 0.332E+02 -.525E+02 0.434E+01 -.221E+01 0.501E+01 0.496E-03 0.699E-04 0.329E-03 -.352E+02 -.309E+02 -.475E+02 0.395E+02 0.332E+02 0.525E+02 -.434E+01 -.221E+01 -.501E+01 -.496E-03 0.700E-04 -.329E-03 0.425E+02 0.659E+02 0.212E+02 -.469E+02 -.720E+02 -.236E+02 0.444E+01 0.604E+01 0.236E+01 0.588E-03 -.304E-03 -.132E-04 -.425E+02 0.659E+02 -.212E+02 0.469E+02 -.720E+02 0.236E+02 -.444E+01 0.604E+01 -.236E+01 -.588E-03 -.304E-03 0.132E-04 -.425E+02 -.659E+02 -.212E+02 0.469E+02 0.720E+02 0.236E+02 -.444E+01 -.604E+01 -.236E+01 -.588E-03 0.304E-03 0.132E-04 0.425E+02 -.659E+02 0.212E+02 -.469E+02 0.720E+02 -.236E+02 0.444E+01 -.604E+01 0.236E+01 0.588E-03 0.304E-03 -.132E-04 -.656E+02 -.177E+02 0.404E+02 0.728E+02 0.175E+02 -.432E+02 -.722E+01 0.302E+00 0.275E+01 0.120E-02 -.684E-03 0.559E-03 0.656E+02 -.177E+02 -.404E+02 -.728E+02 0.175E+02 0.432E+02 0.722E+01 0.302E+00 -.275E+01 -.120E-02 -.684E-03 -.559E-03 0.656E+02 0.177E+02 -.404E+02 -.728E+02 -.175E+02 0.432E+02 0.722E+01 -.302E+00 -.275E+01 -.120E-02 0.684E-03 -.559E-03 -.656E+02 0.177E+02 0.404E+02 0.728E+02 -.175E+02 -.432E+02 -.722E+01 -.302E+00 0.275E+01 0.120E-02 0.684E-03 0.559E-03 -.112E+02 -.464E+02 -.243E+02 0.117E+02 0.502E+02 0.312E+02 -.500E+00 -.375E+01 -.692E+01 0.120E-02 -.122E-02 -.148E-03 0.112E+02 -.464E+02 0.243E+02 -.117E+02 0.502E+02 -.312E+02 0.500E+00 -.375E+01 0.692E+01 -.120E-02 -.122E-02 0.148E-03 0.112E+02 0.464E+02 0.243E+02 -.117E+02 -.502E+02 -.312E+02 0.500E+00 0.375E+01 0.692E+01 -.120E-02 0.122E-02 0.148E-03 -.112E+02 0.464E+02 -.243E+02 0.117E+02 -.502E+02 0.312E+02 -.500E+00 0.375E+01 -.692E+01 0.120E-02 0.122E-02 -.148E-03 -.627E+02 0.390E+02 0.454E+02 0.692E+02 -.418E+02 -.493E+02 -.657E+01 0.285E+01 0.390E+01 0.920E-03 -.676E-03 -.804E-04 0.627E+02 0.390E+02 -.454E+02 -.692E+02 -.418E+02 0.493E+02 0.657E+01 0.285E+01 -.390E+01 -.920E-03 -.676E-03 0.804E-04 0.627E+02 -.390E+02 -.454E+02 -.692E+02 0.418E+02 0.493E+02 0.657E+01 -.285E+01 -.390E+01 -.920E-03 0.676E-03 0.804E-04 -.627E+02 -.390E+02 0.454E+02 0.692E+02 0.418E+02 -.493E+02 -.657E+01 -.285E+01 0.390E+01 0.920E-03 0.676E-03 -.804E-04 0.796E+01 0.565E+02 -.259E+02 -.993E+01 -.619E+02 0.318E+02 0.199E+01 0.539E+01 -.588E+01 0.174E-03 -.744E-03 0.247E-03 -.796E+01 0.565E+02 0.259E+02 0.993E+01 -.619E+02 -.318E+02 -.199E+01 0.539E+01 0.588E+01 -.174E-03 -.744E-03 -.247E-03 -.796E+01 -.565E+02 0.259E+02 0.993E+01 0.619E+02 -.318E+02 -.199E+01 -.539E+01 0.588E+01 -.174E-03 0.744E-03 -.247E-03 0.796E+01 -.565E+02 -.259E+02 -.993E+01 0.619E+02 0.318E+02 0.199E+01 -.539E+01 -.588E+01 0.174E-03 0.744E-03 0.247E-03 -.634E+01 0.793E+02 -.275E+01 0.730E+01 -.871E+02 0.208E+01 -.979E+00 0.768E+01 0.650E+00 0.422E-03 -.303E-03 0.105E-03 0.634E+01 0.793E+02 0.275E+01 -.730E+01 -.871E+02 -.208E+01 0.979E+00 0.768E+01 -.650E+00 -.422E-03 -.303E-03 -.105E-03 0.634E+01 -.793E+02 0.275E+01 -.730E+01 0.871E+02 -.208E+01 0.979E+00 -.768E+01 -.650E+00 -.422E-03 0.303E-03 -.105E-03 -.634E+01 -.793E+02 -.275E+01 0.730E+01 0.871E+02 0.208E+01 -.979E+00 -.768E+01 0.650E+00 0.422E-03 0.303E-03 0.105E-03 0.429E+02 -.100E+02 0.198E+02 -.496E+02 0.116E+02 -.236E+02 0.662E+01 -.159E+01 0.379E+01 0.107E-02 -.487E-03 0.753E-04 -.429E+02 -.100E+02 -.198E+02 0.496E+02 0.116E+02 0.236E+02 -.662E+01 -.159E+01 -.379E+01 -.107E-02 -.487E-03 -.753E-04 -.429E+02 0.100E+02 -.198E+02 0.496E+02 -.116E+02 0.236E+02 -.662E+01 0.159E+01 -.379E+01 -.107E-02 0.487E-03 -.753E-04 0.429E+02 0.100E+02 0.198E+02 -.496E+02 -.116E+02 -.236E+02 0.662E+01 0.159E+01 0.379E+01 0.107E-02 0.487E-03 0.753E-04 -.582E+02 0.476E-05 0.126E+02 0.652E+02 0.396E-13 -.149E+02 -.705E+01 0.000E+00 0.227E+01 0.179E-02 -.523E-07 0.485E-04 0.582E+02 -.476E-05 -.126E+02 -.652E+02 -.107E-13 0.149E+02 0.705E+01 0.000E+00 -.227E+01 -.179E-02 0.523E-07 -.485E-04 0.154E+02 0.413E-06 -.804E+02 -.160E+02 -.370E-13 0.886E+02 0.613E+00 0.000E+00 -.812E+01 0.211E-02 -.349E-07 0.202E-03 -.154E+02 -.413E-06 0.804E+02 0.160E+02 0.193E-12 -.886E+02 -.613E+00 0.000E+00 0.812E+01 -.211E-02 0.349E-07 -.202E-03 ----------------------------------------------------------------------------------------------- 0.120E-09 0.259E-10 0.581E-10 0.924E-13 0.359E-12 -.284E-12 -.293E-13 0.102E-13 -.533E-14 -.641E-11 -.815E-11 -.381E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26887 0.00000 3.88147 0.055114 -0.000000 0.000449 5.51353 0.00000 5.42884 -0.055114 -0.000000 -0.000449 2.91202 0.00000 8.69133 -0.002308 -0.000000 -0.007257 15.87038 0.00000 0.61898 0.002308 -0.000000 0.007257 22.75105 4.97291 7.78807 -0.012048 -0.004205 0.024933 15.70303 4.97291 1.35312 0.012048 -0.004205 -0.024933 5.86719 3.05904 1.43767 0.012048 0.004205 -0.024933 12.91521 3.05904 7.87263 -0.012048 0.004205 0.024933 9.39120 0.00000 4.65515 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.47328 4.01598 4.69743 0.000000 -0.000000 0.000000 14.30912 4.01598 4.61287 0.000000 -0.000000 0.000000 19.45375 4.00273 2.19179 0.003050 -0.002348 0.003610 19.00033 4.00273 6.94941 -0.003050 -0.002348 -0.003610 9.16449 4.02922 7.03396 -0.003050 0.002348 -0.003610 9.61791 4.02922 2.27634 0.003050 0.002348 0.003610 21.11661 5.29667 4.71057 -0.105276 0.025567 -0.007026 17.33748 5.29667 4.43062 0.105276 0.025567 0.007026 7.50163 2.73529 4.51518 0.105276 -0.025567 0.007026 11.28077 2.73529 4.79513 -0.105276 -0.025567 -0.007026 16.86104 2.71604 9.17947 0.051515 0.064607 -0.003535 21.59305 2.71604 -0.03828 -0.051515 0.064607 0.003535 11.75720 5.31592 0.04628 -0.051515 -0.064607 0.003535 7.02520 5.31592 9.26403 0.051515 -0.064607 -0.003535 3.91422 0.00000 2.49375 -0.027061 -0.000000 -0.031402 14.86818 0.00000 6.81655 0.027061 -0.000000 0.031402 2.12798 0.00000 5.55161 -0.000681 -0.000000 0.017180 16.65442 0.00000 3.75869 0.000681 -0.000000 -0.017180 23.14784 6.24763 1.11030 0.033727 -0.011634 0.004714 15.30625 6.24763 8.03089 -0.033727 -0.011634 -0.004714 5.47040 1.78433 8.11545 -0.033727 0.011634 -0.004714 13.31200 1.78433 1.19486 0.033727 0.011634 0.004714 20.21412 3.80139 8.55844 0.020824 0.001303 0.004824 18.23997 3.80139 0.58275 -0.020824 0.001303 -0.004824 8.40413 4.23057 0.66731 -0.020824 -0.001303 -0.004824 10.37828 4.23057 8.64300 0.020824 -0.001303 0.004824 20.71260 4.19390 3.82270 0.045617 0.029484 0.020004 17.74149 4.19390 5.31849 -0.045617 0.029484 -0.020004 7.90564 3.83806 5.40304 -0.045617 -0.029484 -0.020004 10.87676 3.83806 3.90726 0.045617 -0.029484 0.020004 20.54880 5.10173 6.06153 0.042461 -0.012991 0.013139 17.90529 5.10173 3.07966 -0.042461 -0.012991 -0.013139 8.06945 2.93023 3.16422 -0.042461 0.012991 -0.013139 10.71295 2.93023 6.14609 0.042461 0.012991 0.013139 20.65533 6.60929 4.13807 0.043874 -0.001437 0.008801 17.79876 6.60929 5.00312 -0.043874 -0.001437 -0.008801 7.96292 1.42266 5.08768 -0.043874 0.001437 -0.008801 10.81948 1.42266 4.22262 0.043874 0.001437 0.008801 20.18792 1.39387 8.94329 -0.009028 -0.038385 -0.049284 18.26617 1.39387 0.19790 0.009028 -0.038385 0.049284 8.43032 6.63809 0.28246 0.009028 0.038385 0.049284 10.35208 6.63809 9.02785 -0.009028 0.038385 -0.049284 21.08144 2.94909 1.34969 -0.022607 0.029686 -0.039410 17.37265 2.94909 7.79151 0.022607 0.029686 0.039410 7.53681 5.08287 7.87606 0.022607 -0.029686 0.039410 11.24559 5.08287 1.43424 -0.022607 -0.029686 -0.039410 22.60360 5.38737 4.80351 0.013091 -0.012991 0.027034 15.85049 5.38737 4.33768 -0.013091 -0.012991 -0.027034 6.01465 2.64459 4.42224 -0.013091 0.012991 -0.027034 12.76775 2.64459 4.88807 0.013091 0.012991 0.027034 3.39098 2.67440 0.12149 0.027464 -0.013602 0.000036 15.39142 2.67440 9.18881 -0.027464 -0.013602 -0.000036 25.22726 5.35755 9.10425 -0.027464 0.013602 -0.000036 13.22683 5.35755 0.03694 0.027464 0.013602 0.000036 0.82460 0.00000 2.11295 0.073060 -0.000000 -0.073601 17.95780 0.00000 7.19736 -0.073060 -0.000000 0.073601 9.90897 0.00000 6.63143 0.030339 -0.000000 -0.052735 8.87343 0.00000 2.67888 -0.030339 -0.000000 0.052735 3.55525 2.79126 6.10824 -0.026637 -0.043492 -0.016377 15.22715 2.79126 3.20206 0.026637 -0.043492 0.016377 25.06299 5.24069 3.11751 0.026637 0.043492 0.016377 13.39109 5.24069 6.02369 -0.026637 0.043492 -0.016377 20.16173 5.82920 1.50150 -0.018967 -0.038548 0.018423 18.29236 5.82920 7.63969 0.018967 -0.038548 -0.018423 8.45652 2.20276 7.72425 0.018967 0.038548 -0.018423 10.32588 2.20276 1.58606 -0.018967 0.038548 0.018423 19.52704 2.15881 6.15431 -0.007085 -0.054633 0.017677 18.92705 2.15881 2.98689 0.007085 -0.054633 -0.017677 9.09120 5.87315 3.07144 0.007085 0.054633 -0.017677 9.69120 5.87315 6.23886 -0.007085 0.054633 0.017677 3.57073 2.97792 3.19159 -0.020781 0.016972 -0.015334 15.21167 2.97792 6.11872 0.020781 0.016972 0.015334 25.04752 5.05403 6.03416 0.020781 -0.016972 0.015334 13.40657 5.05403 3.10703 -0.020781 -0.016972 -0.015334 12.12893 0.00000 7.91386 0.017880 -0.000000 0.024140 6.65347 0.00000 1.39645 -0.017880 -0.000000 -0.024140 1.80493 0.00000 1.94919 -0.152038 -0.000000 0.042805 16.97747 0.00000 7.36111 0.152038 -0.000000 -0.042805 0.79016 0.00000 3.09157 -0.088900 -0.000000 0.013579 17.99224 0.00000 6.21874 0.088900 -0.000000 -0.013579 10.84394 0.00000 6.99521 -0.060323 -0.000000 0.039309 7.93846 0.00000 2.31510 0.060323 -0.000000 -0.039309 9.36347 0.00000 7.43638 -0.082802 -0.000000 -0.048553 9.41893 0.00000 1.87393 0.082802 -0.000000 0.048553 4.17437 2.44766 6.82498 0.014950 0.001688 -0.030813 14.60803 2.44766 2.48532 -0.014950 0.001688 0.030813 24.44387 5.58429 2.40077 -0.014950 -0.001688 0.030813 14.01022 5.58429 6.74043 0.014950 -0.001688 -0.030813 3.01119 2.01922 5.82285 0.024100 -0.011809 0.004261 15.77121 2.01922 3.48746 -0.024100 -0.011809 -0.004261 25.60705 6.01273 3.40290 -0.024100 0.011809 -0.004261 12.84704 6.01273 5.73829 0.024100 0.011809 0.004261 21.09600 5.79474 1.17353 -0.027036 0.012214 -0.055017 17.35809 5.79474 7.96766 0.027036 0.012214 0.055017 7.52225 2.23722 8.05222 0.027036 -0.012214 0.055017 11.26015 2.23722 1.25809 -0.027036 -0.012214 -0.055017 20.24763 6.29476 2.36837 0.033395 0.009914 -0.017843 18.20645 6.29476 6.77282 -0.033395 0.009914 0.017843 8.37061 1.73720 6.85738 -0.033395 -0.009914 0.017843 10.41179 1.73720 2.45293 0.033395 -0.009914 -0.017843 20.32330 1.80694 5.70478 -0.039273 0.062205 -0.018711 18.13079 1.80694 3.43641 0.039273 0.062205 0.018711 8.29494 6.22502 3.52097 0.039273 -0.062205 0.018711 10.48746 6.22502 5.78934 -0.039273 -0.062205 -0.018711 19.31078 1.50355 6.84929 0.011464 0.063175 0.002514 19.14331 1.50355 2.29190 -0.011464 0.063175 -0.002514 9.30747 6.52840 2.37646 -0.011464 -0.063175 -0.002514 9.47493 6.52840 6.93385 0.011464 -0.063175 0.002514 3.68721 2.00075 3.10265 0.005303 -0.006908 -0.005097 15.09519 2.00075 6.20766 -0.005303 -0.006908 0.005097 24.93103 6.03121 6.12310 -0.005303 0.006908 0.005097 13.52306 6.03121 3.01809 0.005303 0.006908 -0.005097 22.39885 3.16618 2.53648 0.019494 0.005024 0.022695 16.05524 3.16618 6.60471 -0.019494 0.005024 -0.022695 6.21940 4.86578 6.68927 -0.019494 -0.005024 -0.022695 12.56300 4.86578 2.62104 0.019494 -0.005024 0.022695 13.08291 0.00000 7.63671 0.014202 -0.000000 0.011408 5.69949 0.00000 1.67359 -0.014202 -0.000000 -0.011408 12.08007 0.00000 8.89340 0.019421 -0.000000 0.013248 6.70233 0.00000 0.41690 -0.019421 -0.000000 -0.013248 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5999790332 eV energy without entropy= -688.5999790332 energy(sigma->0) = -688.59997903 d Force = 0.8652583E-02[ 0.140E-02, 0.159E-01] d Energy = 0.8544870E-02 0.108E-03 d Force =-0.9541151E+00[-0.969E+00,-0.939E+00] d Ewald =-0.2984915E+01 0.203E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008545 1 .order -0.008513 -0.015821 -0.001205 (g-gl).g = 0.213E-01 g.g = 0.328E-01 gl.gl = 0.385E-01 g(Force) = 0.327E-01 g(Stress)= 0.956E-04 ortho = 0.563E-02 gamma = 0.55382 trial = 0.44008 opt step = 0.47636 (harmonic = 0.47636) maximal distance =0.00976085 next E = -688.599997 (d E = -0.00856) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.2951414E-03 (-0.2075470E-02) number of electron 560.0000017 magnetization augmentation part 35.1386029 magnetization free energy = -0.676072259543E+03 energy without entropy= -0.676072259543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.4036206E-04 (-0.5167130E-04) number of electron 560.0000017 magnetization augmentation part 35.1376345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0578 1.0578 free energy = -0.676072299905E+03 energy without entropy= -0.676072299905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.4388079E-05 (-0.1015626E-05) number of electron 560.0000017 magnetization augmentation part 35.1376345 magnetization free energy = -0.676072295517E+03 energy without entropy= -0.676072295517E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3462 2 -35.3462 3 -35.0894 4 -35.0894 5 -34.8745 6 -34.8745 7 -34.8745 8 -34.8745 9 -38.8827 10 -39.4779 11 -38.8616 12 -38.8616 13 -38.8192 14 -38.8192 15 -38.8192 16 -38.8192 17 -94.9702 18 -94.9702 19 -94.9702 20 -94.9702 21 -94.7473 22 -94.7473 23 -94.7473 24 -94.7473 25 -93.8410 26 -93.8410 27 -93.5304 28 -93.5304 29 -93.1746 30 -93.1746 31 -93.1746 32 -93.1746 33 -74.2990 34 -74.2990 35 -74.2990 36 -74.2990 37 -74.4259 38 -74.4260 39 -74.4259 40 -74.4260 41 -74.4766 42 -74.4766 43 -74.4766 44 -74.4766 45 -74.6417 46 -74.6417 47 -74.6417 48 -74.6417 49 -74.4903 50 -74.4903 51 -74.4903 52 -74.4903 53 -74.3983 54 -74.3983 55 -74.3983 56 -74.3983 57 -74.5830 58 -74.5830 59 -74.5830 60 -74.5830 61 -74.0802 62 -74.0801 63 -74.0802 64 -74.0801 65 -75.4898 66 -75.4898 67 -74.6986 68 -74.6986 69 -75.0815 70 -75.0815 71 -75.0815 72 -75.0815 73 -74.5866 74 -74.5866 75 -74.5866 76 -74.5866 77 -75.0545 78 -75.0545 79 -75.0545 80 -75.0545 81 -74.9302 82 -74.9302 83 -74.9302 84 -74.9302 85 -74.9352 86 -74.9352 87 -38.7865 88 -38.7865 89 -39.2530 90 -39.2530 91 -37.7931 92 -37.7931 93 -38.7839 94 -38.7839 95 -38.1605 96 -38.1605 97 -38.1605 98 -38.1605 99 -38.6858 100 -38.6858 101 -38.6858 102 -38.6858 103 -37.9721 104 -37.9721 105 -37.9721 106 -37.9721 107 -38.2500 108 -38.2501 109 -38.2500 110 -38.2501 111 -38.6868 112 -38.6868 113 -38.6868 114 -38.6868 115 -38.7497 116 -38.7497 117 -38.7497 118 -38.7497 119 -38.4822 120 -38.4822 121 -38.4822 122 -38.4822 123 -38.1535 124 -38.1535 125 -38.1535 126 -38.1535 127 -38.4051 128 -38.4051 129 -38.5954 130 -38.5954 E-fermi : -0.1610 XC(G=0): -8.6360 alpha+bet : -7.8720 Fermi energy: -0.1609707100 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0695 2.00000 2 -28.0695 2.00000 3 -27.8255 2.00000 4 -27.8255 2.00000 5 -27.6090 2.00000 6 -27.6089 2.00000 7 -27.6027 2.00000 8 -27.6026 2.00000 9 -23.4291 2.00000 10 -23.4199 2.00000 11 -23.3608 2.00000 12 -23.3582 2.00000 13 -23.1784 2.00000 14 -23.1698 2.00000 15 -23.1145 2.00000 16 -23.1078 2.00000 17 -20.2152 2.00000 18 -20.2003 2.00000 19 -19.8147 2.00000 20 -19.7946 2.00000 21 -19.7908 2.00000 22 -19.7903 2.00000 23 -19.7840 2.00000 24 -19.7552 2.00000 25 -19.7150 2.00000 26 -19.7084 2.00000 27 -19.6891 2.00000 28 -19.6829 2.00000 29 -19.6208 2.00000 30 -19.6162 2.00000 31 -19.5608 2.00000 32 -19.5533 2.00000 33 -19.4902 2.00000 34 -19.4756 2.00000 35 -19.4496 2.00000 36 -19.4068 2.00000 37 -19.2728 2.00000 38 -19.2385 2.00000 39 -19.1949 2.00000 40 -19.1940 2.00000 41 -19.1859 2.00000 42 -19.1767 2.00000 43 -19.1332 2.00000 44 -19.1321 2.00000 45 -19.1255 2.00000 46 -19.1199 2.00000 47 -19.0834 2.00000 48 -19.0709 2.00000 49 -19.0504 2.00000 50 -19.0259 2.00000 51 -18.9950 2.00000 52 -18.9859 2.00000 53 -18.9678 2.00000 54 -18.9377 2.00000 55 -18.9240 2.00000 56 -18.9106 2.00000 57 -18.8881 2.00000 58 -18.8852 2.00000 59 -18.8820 2.00000 60 -18.8641 2.00000 61 -18.8264 2.00000 62 -18.8099 2.00000 63 -13.5230 2.00000 64 -13.5214 2.00000 65 -13.0752 2.00000 66 -13.0749 2.00000 67 -12.9424 2.00000 68 -12.9402 2.00000 69 -12.8081 2.00000 70 -12.8061 2.00000 71 -11.5957 2.00000 72 -11.5955 2.00000 73 -11.5667 2.00000 74 -11.5647 2.00000 75 -11.5450 2.00000 76 -11.5449 2.00000 77 -11.3679 2.00000 78 -11.3674 2.00000 79 -11.3230 2.00000 80 -11.3194 2.00000 81 -11.3117 2.00000 82 -11.3106 2.00000 83 -11.1959 2.00000 84 -11.1878 2.00000 85 -11.1587 2.00000 86 -11.1512 2.00000 87 -11.1260 2.00000 88 -11.1236 2.00000 89 -11.1064 2.00000 90 -11.1048 2.00000 91 -11.1029 2.00000 92 -11.1024 2.00000 93 -11.0892 2.00000 94 -11.0891 2.00000 95 -9.4853 2.00000 96 -9.3054 2.00000 97 -9.2607 2.00000 98 -9.1714 2.00000 99 -9.0806 2.00000 100 -8.8819 2.00000 101 -8.8547 2.00000 102 -8.7126 2.00000 103 -8.0885 2.00000 104 -8.0405 2.00000 105 -7.7633 2.00000 106 -7.7105 2.00000 107 -7.6805 2.00000 108 -7.6662 2.00000 109 -7.6651 2.00000 110 -7.6269 2.00000 111 -7.5981 2.00000 112 -7.5391 2.00000 113 -7.5253 2.00000 114 -7.5098 2.00000 115 -7.4952 2.00000 116 -7.4750 2.00000 117 -7.4397 2.00000 118 -7.3902 2.00000 119 -7.3425 2.00000 120 -7.3322 2.00000 121 -7.2403 2.00000 122 -7.1829 2.00000 123 -7.0788 2.00000 124 -7.0051 2.00000 125 -6.9980 2.00000 126 -6.9576 2.00000 127 -6.9424 2.00000 128 -6.8765 2.00000 129 -6.8165 2.00000 130 -6.7383 2.00000 131 -6.6296 2.00000 132 -6.6260 2.00000 133 -6.6185 2.00000 134 -6.5947 2.00000 135 -6.5225 2.00000 136 -6.4938 2.00000 137 -6.4394 2.00000 138 -6.3927 2.00000 139 -6.3552 2.00000 140 -6.2642 2.00000 141 -6.2423 2.00000 142 -6.2075 2.00000 143 -6.1210 2.00000 144 -6.1104 2.00000 145 -6.0048 2.00000 146 -5.9807 2.00000 147 -5.8008 2.00000 148 -5.7577 2.00000 149 -5.3810 2.00000 150 -5.3227 2.00000 151 -5.2804 2.00000 152 -5.2496 2.00000 153 -5.2492 2.00000 154 -5.1862 2.00000 155 -4.9702 2.00000 156 -4.8855 2.00000 157 -4.8684 2.00000 158 -4.6909 2.00000 159 -4.6690 2.00000 160 -4.6338 2.00000 161 -4.5777 2.00000 162 -4.4402 2.00000 163 -4.4384 2.00000 164 -4.4078 2.00000 165 -4.2710 2.00000 166 -4.2583 2.00000 167 -4.0756 2.00000 168 -4.0533 2.00000 169 -3.7757 2.00000 170 -3.6553 2.00000 171 -3.6476 2.00000 172 -3.6432 2.00000 173 -3.5432 2.00000 174 -3.5173 2.00000 175 -3.5130 2.00000 176 -3.4816 2.00000 177 -3.4680 2.00000 178 -3.4407 2.00000 179 -3.4129 2.00000 180 -3.3932 2.00000 181 -3.3902 2.00000 182 -3.3322 2.00000 183 -3.2910 2.00000 184 -3.2596 2.00000 185 -3.2477 2.00000 186 -3.2435 2.00000 187 -3.1939 2.00000 188 -3.1375 2.00000 189 -3.1117 2.00000 190 -3.0938 2.00000 191 -3.0469 2.00000 192 -3.0156 2.00000 193 -2.9814 2.00000 194 -2.9700 2.00000 195 -2.9600 2.00000 196 -2.8995 2.00000 197 -2.8609 2.00000 198 -2.8578 2.00000 199 -2.8110 2.00000 200 -2.7830 2.00000 201 -2.7498 2.00000 202 -2.6823 2.00000 203 -2.6314 2.00000 204 -2.6150 2.00000 205 -2.6027 2.00000 206 -2.5786 2.00000 207 -2.5522 2.00000 208 -2.5111 2.00000 209 -2.4519 2.00000 210 -2.4089 2.00000 211 -2.3792 2.00000 212 -2.3274 2.00000 213 -2.3138 2.00000 214 -2.2613 2.00000 215 -2.1470 2.00000 216 -2.1313 2.00000 217 -2.0654 2.00000 218 -2.0465 2.00000 219 -2.0221 2.00000 220 -1.9419 2.00000 221 -1.8854 2.00000 222 -1.8854 2.00000 223 -1.8087 2.00000 224 -1.8081 2.00000 225 -1.8069 2.00000 226 -1.7975 2.00000 227 -1.7626 2.00000 228 -1.7383 2.00000 229 -1.6831 2.00000 230 -1.6581 2.00000 231 -1.6124 2.00000 232 -1.6114 2.00000 233 -1.5753 2.00000 234 -1.5558 2.00000 235 -1.5029 2.00000 236 -1.5021 2.00000 237 -1.3747 2.00000 238 -1.3713 2.00000 239 -1.3584 2.00000 240 -1.3307 2.00000 241 -1.2578 2.00000 242 -1.2528 2.00000 243 -1.2505 2.00000 244 -1.2474 2.00000 245 -1.2197 2.00000 246 -1.1578 2.00000 247 -1.1570 2.00000 248 -1.1447 2.00000 249 -1.1148 2.00000 250 -1.0882 2.00000 251 -1.0830 2.00000 252 -1.0237 2.00000 253 -1.0148 2.00000 254 -0.9998 2.00000 255 -0.9880 2.00000 256 -0.9808 2.00000 257 -0.9672 2.00000 258 -0.9490 2.00000 259 -0.9206 2.00000 260 -0.9163 2.00000 261 -0.8935 2.00000 262 -0.8924 2.00000 263 -0.8739 2.00000 264 -0.8497 2.00000 265 -0.8367 2.00000 266 -0.8332 2.00000 267 -0.8259 2.00000 268 -0.8087 2.00000 269 -0.7952 2.00000 270 -0.7671 2.00000 271 -0.7357 2.00000 272 -0.7227 2.00000 273 -0.7091 2.00000 274 -0.6935 2.00000 275 -0.6130 2.00000 276 -0.6030 2.00000 277 -0.5946 2.00000 278 -0.5929 2.00000 279 -0.4399 2.00000 280 -0.4196 2.00000 281 4.5959 0.00000 282 5.7373 0.00000 283 5.8565 0.00000 284 6.2798 0.00000 285 6.5026 0.00000 286 6.5040 0.00000 287 6.5288 0.00000 288 6.7008 0.00000 289 6.7433 0.00000 290 6.8149 0.00000 291 7.0308 0.00000 292 7.0571 0.00000 293 7.0759 0.00000 294 7.1541 0.00000 295 7.2455 0.00000 296 7.2569 0.00000 297 7.3692 0.00000 298 7.4142 0.00000 299 7.4335 0.00000 300 7.5388 0.00000 301 7.6620 0.00000 302 7.6865 0.00000 303 7.6896 0.00000 304 7.7219 0.00000 305 7.8074 0.00000 306 7.8259 0.00000 307 7.8468 0.00000 308 7.8528 0.00000 309 7.8770 0.00000 310 7.9776 0.00000 311 7.9831 0.00000 312 7.9941 0.00000 313 8.0052 0.00000 314 8.1004 0.00000 315 8.1235 0.00000 316 8.1532 0.00000 317 8.1735 0.00000 318 8.1786 0.00000 319 8.2081 0.00000 320 8.2277 0.00000 321 8.2581 0.00000 322 8.2773 0.00000 323 8.2847 0.00000 324 8.3306 0.00000 325 8.4108 0.00000 326 8.4384 0.00000 327 8.5249 0.00000 328 8.5260 0.00000 329 8.5449 0.00000 330 8.6032 0.00000 331 8.6317 0.00000 332 8.6486 0.00000 333 8.6578 0.00000 334 8.6811 0.00000 335 8.7306 0.00000 336 8.7587 0.00000 337 8.7707 0.00000 338 8.7923 0.00000 339 8.8067 0.00000 340 8.8102 0.00000 341 8.8862 0.00000 342 8.9004 0.00000 343 8.9037 0.00000 344 9.0137 0.00000 345 9.0241 0.00000 346 9.0330 0.00000 347 9.0372 0.00000 348 9.0493 0.00000 349 9.0809 0.00000 350 9.1702 0.00000 351 9.1901 0.00000 352 9.2127 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0695 2.00000 2 -28.0695 2.00000 3 -27.8255 2.00000 4 -27.8255 2.00000 5 -27.6089 2.00000 6 -27.6089 2.00000 7 -27.6026 2.00000 8 -27.6026 2.00000 9 -23.4283 2.00000 10 -23.4208 2.00000 11 -23.3616 2.00000 12 -23.3573 2.00000 13 -23.1789 2.00000 14 -23.1694 2.00000 15 -23.1139 2.00000 16 -23.1083 2.00000 17 -20.2153 2.00000 18 -20.2002 2.00000 19 -19.8116 2.00000 20 -19.7971 2.00000 21 -19.7928 2.00000 22 -19.7921 2.00000 23 -19.7806 2.00000 24 -19.7545 2.00000 25 -19.7193 2.00000 26 -19.7036 2.00000 27 -19.6875 2.00000 28 -19.6847 2.00000 29 -19.6205 2.00000 30 -19.6191 2.00000 31 -19.5570 2.00000 32 -19.5563 2.00000 33 -19.4902 2.00000 34 -19.4763 2.00000 35 -19.4482 2.00000 36 -19.4076 2.00000 37 -19.2672 2.00000 38 -19.2434 2.00000 39 -19.1948 2.00000 40 -19.1933 2.00000 41 -19.1878 2.00000 42 -19.1779 2.00000 43 -19.1347 2.00000 44 -19.1310 2.00000 45 -19.1261 2.00000 46 -19.1131 2.00000 47 -19.0873 2.00000 48 -19.0792 2.00000 49 -19.0401 2.00000 50 -19.0199 2.00000 51 -19.0010 2.00000 52 -18.9879 2.00000 53 -18.9675 2.00000 54 -18.9369 2.00000 55 -18.9255 2.00000 56 -18.9101 2.00000 57 -18.8868 2.00000 58 -18.8851 2.00000 59 -18.8821 2.00000 60 -18.8646 2.00000 61 -18.8270 2.00000 62 -18.8096 2.00000 63 -13.5223 2.00000 64 -13.5221 2.00000 65 -13.0754 2.00000 66 -13.0748 2.00000 67 -12.9416 2.00000 68 -12.9410 2.00000 69 -12.8072 2.00000 70 -12.8067 2.00000 71 -11.5960 2.00000 72 -11.5954 2.00000 73 -11.5661 2.00000 74 -11.5652 2.00000 75 -11.5450 2.00000 76 -11.5449 2.00000 77 -11.3677 2.00000 78 -11.3676 2.00000 79 -11.3220 2.00000 80 -11.3210 2.00000 81 -11.3115 2.00000 82 -11.3108 2.00000 83 -11.1923 2.00000 84 -11.1920 2.00000 85 -11.1546 2.00000 86 -11.1546 2.00000 87 -11.1248 2.00000 88 -11.1247 2.00000 89 -11.1059 2.00000 90 -11.1054 2.00000 91 -11.1029 2.00000 92 -11.1026 2.00000 93 -11.0892 2.00000 94 -11.0892 2.00000 95 -9.4588 2.00000 96 -9.3747 2.00000 97 -9.2335 2.00000 98 -9.1398 2.00000 99 -9.0675 2.00000 100 -8.9293 2.00000 101 -8.8340 2.00000 102 -8.7189 2.00000 103 -8.0881 2.00000 104 -8.0417 2.00000 105 -7.7537 2.00000 106 -7.7238 2.00000 107 -7.6716 2.00000 108 -7.6706 2.00000 109 -7.6644 2.00000 110 -7.6347 2.00000 111 -7.5726 2.00000 112 -7.5677 2.00000 113 -7.5175 2.00000 114 -7.5135 2.00000 115 -7.4690 2.00000 116 -7.4640 2.00000 117 -7.4156 2.00000 118 -7.4032 2.00000 119 -7.3647 2.00000 120 -7.3323 2.00000 121 -7.1823 2.00000 122 -7.1582 2.00000 123 -7.1231 2.00000 124 -7.0939 2.00000 125 -7.0218 2.00000 126 -7.0006 2.00000 127 -6.9312 2.00000 128 -6.8575 2.00000 129 -6.7325 2.00000 130 -6.7237 2.00000 131 -6.6720 2.00000 132 -6.6495 2.00000 133 -6.5824 2.00000 134 -6.5448 2.00000 135 -6.5246 2.00000 136 -6.4935 2.00000 137 -6.4672 2.00000 138 -6.4282 2.00000 139 -6.3282 2.00000 140 -6.2890 2.00000 141 -6.2301 2.00000 142 -6.2096 2.00000 143 -6.1145 2.00000 144 -6.1129 2.00000 145 -6.0085 2.00000 146 -5.9741 2.00000 147 -5.7956 2.00000 148 -5.7647 2.00000 149 -5.3652 2.00000 150 -5.3366 2.00000 151 -5.2748 2.00000 152 -5.2580 2.00000 153 -5.2523 2.00000 154 -5.1938 2.00000 155 -4.9319 2.00000 156 -4.9217 2.00000 157 -4.8049 2.00000 158 -4.7550 2.00000 159 -4.6529 2.00000 160 -4.6485 2.00000 161 -4.5293 2.00000 162 -4.4664 2.00000 163 -4.4386 2.00000 164 -4.4165 2.00000 165 -4.2775 2.00000 166 -4.2583 2.00000 167 -4.0815 2.00000 168 -4.0471 2.00000 169 -3.7924 2.00000 170 -3.6701 2.00000 171 -3.6253 2.00000 172 -3.6251 2.00000 173 -3.5485 2.00000 174 -3.5278 2.00000 175 -3.5036 2.00000 176 -3.5006 2.00000 177 -3.4715 2.00000 178 -3.4586 2.00000 179 -3.4270 2.00000 180 -3.4029 2.00000 181 -3.3726 2.00000 182 -3.3365 2.00000 183 -3.2724 2.00000 184 -3.2625 2.00000 185 -3.2292 2.00000 186 -3.2173 2.00000 187 -3.1881 2.00000 188 -3.1340 2.00000 189 -3.1235 2.00000 190 -3.1047 2.00000 191 -3.0347 2.00000 192 -3.0146 2.00000 193 -2.9822 2.00000 194 -2.9522 2.00000 195 -2.9471 2.00000 196 -2.9263 2.00000 197 -2.8936 2.00000 198 -2.8709 2.00000 199 -2.8260 2.00000 200 -2.7638 2.00000 201 -2.7142 2.00000 202 -2.6869 2.00000 203 -2.6186 2.00000 204 -2.6177 2.00000 205 -2.5969 2.00000 206 -2.5862 2.00000 207 -2.5324 2.00000 208 -2.5182 2.00000 209 -2.4509 2.00000 210 -2.4193 2.00000 211 -2.3582 2.00000 212 -2.3545 2.00000 213 -2.2857 2.00000 214 -2.2775 2.00000 215 -2.1350 2.00000 216 -2.1207 2.00000 217 -2.0818 2.00000 218 -2.0696 2.00000 219 -2.0108 2.00000 220 -1.9612 2.00000 221 -1.9037 2.00000 222 -1.8982 2.00000 223 -1.8356 2.00000 224 -1.8190 2.00000 225 -1.7721 2.00000 226 -1.7553 2.00000 227 -1.7529 2.00000 228 -1.7018 2.00000 229 -1.6875 2.00000 230 -1.6798 2.00000 231 -1.6442 2.00000 232 -1.5988 2.00000 233 -1.5753 2.00000 234 -1.5290 2.00000 235 -1.5195 2.00000 236 -1.4938 2.00000 237 -1.3896 2.00000 238 -1.3529 2.00000 239 -1.3411 2.00000 240 -1.3249 2.00000 241 -1.2768 2.00000 242 -1.2676 2.00000 243 -1.2624 2.00000 244 -1.2565 2.00000 245 -1.2169 2.00000 246 -1.1630 2.00000 247 -1.1467 2.00000 248 -1.1360 2.00000 249 -1.1046 2.00000 250 -1.0905 2.00000 251 -1.0623 2.00000 252 -1.0621 2.00000 253 -1.0386 2.00000 254 -1.0222 2.00000 255 -0.9807 2.00000 256 -0.9666 2.00000 257 -0.9517 2.00000 258 -0.9411 2.00000 259 -0.9250 2.00000 260 -0.9030 2.00000 261 -0.8956 2.00000 262 -0.8875 2.00000 263 -0.8693 2.00000 264 -0.8501 2.00000 265 -0.8400 2.00000 266 -0.8193 2.00000 267 -0.8192 2.00000 268 -0.8090 2.00000 269 -0.7829 2.00000 270 -0.7726 2.00000 271 -0.7498 2.00000 272 -0.7485 2.00000 273 -0.7162 2.00000 274 -0.6930 2.00000 275 -0.6424 2.00000 276 -0.6059 2.00000 277 -0.5981 2.00000 278 -0.5387 2.00000 279 -0.4456 2.00000 280 -0.4331 2.00000 281 4.9043 0.00000 282 5.1667 0.00000 283 6.0227 0.00000 284 6.1821 0.00000 285 6.3930 0.00000 286 6.5602 0.00000 287 6.5767 0.00000 288 6.6526 0.00000 289 6.8731 0.00000 290 6.8871 0.00000 291 7.0558 0.00000 292 7.0726 0.00000 293 7.2135 0.00000 294 7.2461 0.00000 295 7.2688 0.00000 296 7.3244 0.00000 297 7.3631 0.00000 298 7.4441 0.00000 299 7.4582 0.00000 300 7.5185 0.00000 301 7.6104 0.00000 302 7.6393 0.00000 303 7.6685 0.00000 304 7.6950 0.00000 305 7.7271 0.00000 306 7.7827 0.00000 307 7.8494 0.00000 308 7.8822 0.00000 309 7.9195 0.00000 310 7.9586 0.00000 311 7.9599 0.00000 312 7.9860 0.00000 313 7.9974 0.00000 314 8.0551 0.00000 315 8.0710 0.00000 316 8.1317 0.00000 317 8.1515 0.00000 318 8.1663 0.00000 319 8.2060 0.00000 320 8.2320 0.00000 321 8.2864 0.00000 322 8.2889 0.00000 323 8.3747 0.00000 324 8.3752 0.00000 325 8.3828 0.00000 326 8.4356 0.00000 327 8.4477 0.00000 328 8.4685 0.00000 329 8.5376 0.00000 330 8.5415 0.00000 331 8.5723 0.00000 332 8.6092 0.00000 333 8.6475 0.00000 334 8.6564 0.00000 335 8.7236 0.00000 336 8.7366 0.00000 337 8.7583 0.00000 338 8.8059 0.00000 339 8.8432 0.00000 340 8.8766 0.00000 341 8.9115 0.00000 342 8.9247 0.00000 343 8.9744 0.00000 344 8.9821 0.00000 345 8.9951 0.00000 346 9.0029 0.00000 347 9.0809 0.00000 348 9.1074 0.00000 349 9.1550 0.00000 350 9.1628 0.00000 351 9.1715 0.00000 352 9.2021 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0695 2.00000 2 -28.0695 2.00000 3 -27.8255 2.00000 4 -27.8255 2.00000 5 -27.6089 2.00000 6 -27.6089 2.00000 7 -27.6027 2.00000 8 -27.6026 2.00000 9 -23.4274 2.00000 10 -23.4217 2.00000 11 -23.3626 2.00000 12 -23.3564 2.00000 13 -23.1794 2.00000 14 -23.1689 2.00000 15 -23.1135 2.00000 16 -23.1088 2.00000 17 -20.2153 2.00000 18 -20.2002 2.00000 19 -19.8057 2.00000 20 -19.7998 2.00000 21 -19.7974 2.00000 22 -19.7903 2.00000 23 -19.7778 2.00000 24 -19.7590 2.00000 25 -19.7232 2.00000 26 -19.6943 2.00000 27 -19.6901 2.00000 28 -19.6854 2.00000 29 -19.6259 2.00000 30 -19.6158 2.00000 31 -19.5566 2.00000 32 -19.5564 2.00000 33 -19.4899 2.00000 34 -19.4772 2.00000 35 -19.4473 2.00000 36 -19.4076 2.00000 37 -19.2612 2.00000 38 -19.2473 2.00000 39 -19.2021 2.00000 40 -19.1950 2.00000 41 -19.1813 2.00000 42 -19.1804 2.00000 43 -19.1334 2.00000 44 -19.1304 2.00000 45 -19.1218 2.00000 46 -19.1213 2.00000 47 -19.0935 2.00000 48 -19.0594 2.00000 49 -19.0490 2.00000 50 -19.0161 2.00000 51 -19.0062 2.00000 52 -18.9874 2.00000 53 -18.9681 2.00000 54 -18.9367 2.00000 55 -18.9249 2.00000 56 -18.9098 2.00000 57 -18.8861 2.00000 58 -18.8857 2.00000 59 -18.8820 2.00000 60 -18.8652 2.00000 61 -18.8276 2.00000 62 -18.8091 2.00000 63 -13.5227 2.00000 64 -13.5216 2.00000 65 -13.0758 2.00000 66 -13.0743 2.00000 67 -12.9418 2.00000 68 -12.9407 2.00000 69 -12.8084 2.00000 70 -12.8055 2.00000 71 -11.5962 2.00000 72 -11.5953 2.00000 73 -11.5658 2.00000 74 -11.5655 2.00000 75 -11.5451 2.00000 76 -11.5448 2.00000 77 -11.3678 2.00000 78 -11.3674 2.00000 79 -11.3220 2.00000 80 -11.3208 2.00000 81 -11.3117 2.00000 82 -11.3112 2.00000 83 -11.1962 2.00000 84 -11.1871 2.00000 85 -11.1581 2.00000 86 -11.1525 2.00000 87 -11.1263 2.00000 88 -11.1232 2.00000 89 -11.1069 2.00000 90 -11.1041 2.00000 91 -11.1033 2.00000 92 -11.1024 2.00000 93 -11.0893 2.00000 94 -11.0892 2.00000 95 -9.4884 2.00000 96 -9.2934 2.00000 97 -9.2438 2.00000 98 -9.1417 2.00000 99 -9.1061 2.00000 100 -8.9231 2.00000 101 -8.9002 2.00000 102 -8.6520 2.00000 103 -8.0877 2.00000 104 -8.0458 2.00000 105 -7.7447 2.00000 106 -7.7311 2.00000 107 -7.6876 2.00000 108 -7.6844 2.00000 109 -7.6371 2.00000 110 -7.6297 2.00000 111 -7.6186 2.00000 112 -7.5270 2.00000 113 -7.5241 2.00000 114 -7.5047 2.00000 115 -7.4540 2.00000 116 -7.4524 2.00000 117 -7.4500 2.00000 118 -7.3908 2.00000 119 -7.3551 2.00000 120 -7.3358 2.00000 121 -7.2239 2.00000 122 -7.1690 2.00000 123 -7.1189 2.00000 124 -7.0465 2.00000 125 -7.0299 2.00000 126 -6.9765 2.00000 127 -6.9440 2.00000 128 -6.8344 2.00000 129 -6.8330 2.00000 130 -6.7480 2.00000 131 -6.6172 2.00000 132 -6.6024 2.00000 133 -6.5853 2.00000 134 -6.5417 2.00000 135 -6.5109 2.00000 136 -6.4966 2.00000 137 -6.4649 2.00000 138 -6.4570 2.00000 139 -6.3534 2.00000 140 -6.2680 2.00000 141 -6.2327 2.00000 142 -6.2017 2.00000 143 -6.1234 2.00000 144 -6.1088 2.00000 145 -6.0152 2.00000 146 -5.9650 2.00000 147 -5.7901 2.00000 148 -5.7713 2.00000 149 -5.3822 2.00000 150 -5.2973 2.00000 151 -5.2900 2.00000 152 -5.2892 2.00000 153 -5.2211 2.00000 154 -5.1980 2.00000 155 -4.9560 2.00000 156 -4.9010 2.00000 157 -4.7898 2.00000 158 -4.7278 2.00000 159 -4.7158 2.00000 160 -4.6160 2.00000 161 -4.5210 2.00000 162 -4.5078 2.00000 163 -4.4310 2.00000 164 -4.4030 2.00000 165 -4.2835 2.00000 166 -4.2607 2.00000 167 -4.0793 2.00000 168 -4.0462 2.00000 169 -3.8054 2.00000 170 -3.6448 2.00000 171 -3.6379 2.00000 172 -3.6366 2.00000 173 -3.5429 2.00000 174 -3.5310 2.00000 175 -3.5087 2.00000 176 -3.4958 2.00000 177 -3.4690 2.00000 178 -3.4387 2.00000 179 -3.4261 2.00000 180 -3.4190 2.00000 181 -3.3862 2.00000 182 -3.3281 2.00000 183 -3.2684 2.00000 184 -3.2657 2.00000 185 -3.2443 2.00000 186 -3.2159 2.00000 187 -3.1598 2.00000 188 -3.1455 2.00000 189 -3.1390 2.00000 190 -3.0911 2.00000 191 -3.0407 2.00000 192 -3.0184 2.00000 193 -2.9778 2.00000 194 -2.9705 2.00000 195 -2.9259 2.00000 196 -2.9193 2.00000 197 -2.9045 2.00000 198 -2.8685 2.00000 199 -2.7792 2.00000 200 -2.7583 2.00000 201 -2.7211 2.00000 202 -2.6636 2.00000 203 -2.6273 2.00000 204 -2.6119 2.00000 205 -2.6061 2.00000 206 -2.6028 2.00000 207 -2.5657 2.00000 208 -2.4900 2.00000 209 -2.4477 2.00000 210 -2.4285 2.00000 211 -2.3978 2.00000 212 -2.3229 2.00000 213 -2.2807 2.00000 214 -2.2667 2.00000 215 -2.1551 2.00000 216 -2.1126 2.00000 217 -2.0697 2.00000 218 -2.0576 2.00000 219 -2.0377 2.00000 220 -1.9716 2.00000 221 -1.8895 2.00000 222 -1.8558 2.00000 223 -1.8470 2.00000 224 -1.8117 2.00000 225 -1.8083 2.00000 226 -1.7666 2.00000 227 -1.7445 2.00000 228 -1.7429 2.00000 229 -1.6960 2.00000 230 -1.6521 2.00000 231 -1.6459 2.00000 232 -1.5794 2.00000 233 -1.5762 2.00000 234 -1.5268 2.00000 235 -1.5248 2.00000 236 -1.4904 2.00000 237 -1.3958 2.00000 238 -1.3455 2.00000 239 -1.3390 2.00000 240 -1.3231 2.00000 241 -1.3150 2.00000 242 -1.2550 2.00000 243 -1.2525 2.00000 244 -1.2460 2.00000 245 -1.2422 2.00000 246 -1.1696 2.00000 247 -1.1421 2.00000 248 -1.1285 2.00000 249 -1.1123 2.00000 250 -1.0840 2.00000 251 -1.0591 2.00000 252 -1.0357 2.00000 253 -1.0244 2.00000 254 -1.0056 2.00000 255 -0.9833 2.00000 256 -0.9779 2.00000 257 -0.9699 2.00000 258 -0.9461 2.00000 259 -0.9149 2.00000 260 -0.8997 2.00000 261 -0.8937 2.00000 262 -0.8845 2.00000 263 -0.8815 2.00000 264 -0.8733 2.00000 265 -0.8544 2.00000 266 -0.8426 2.00000 267 -0.8025 2.00000 268 -0.8005 2.00000 269 -0.7815 2.00000 270 -0.7625 2.00000 271 -0.7509 2.00000 272 -0.7308 2.00000 273 -0.7293 2.00000 274 -0.6928 2.00000 275 -0.6418 2.00000 276 -0.6171 2.00000 277 -0.5969 2.00000 278 -0.5431 2.00000 279 -0.4383 2.00000 280 -0.4278 2.00000 281 5.0811 0.00000 282 5.3166 0.00000 283 5.4596 0.00000 284 6.0778 0.00000 285 6.3642 0.00000 286 6.5458 0.00000 287 6.7220 0.00000 288 6.8860 0.00000 289 6.8865 0.00000 290 6.9100 0.00000 291 7.0742 0.00000 292 7.1007 0.00000 293 7.2771 0.00000 294 7.3010 0.00000 295 7.3080 0.00000 296 7.3558 0.00000 297 7.3568 0.00000 298 7.4515 0.00000 299 7.4667 0.00000 300 7.4840 0.00000 301 7.5131 0.00000 302 7.6173 0.00000 303 7.6842 0.00000 304 7.7233 0.00000 305 7.7782 0.00000 306 7.8088 0.00000 307 7.8114 0.00000 308 7.8571 0.00000 309 7.9082 0.00000 310 7.9326 0.00000 311 7.9489 0.00000 312 7.9705 0.00000 313 7.9912 0.00000 314 8.0003 0.00000 315 8.0994 0.00000 316 8.1046 0.00000 317 8.1599 0.00000 318 8.1862 0.00000 319 8.2345 0.00000 320 8.2393 0.00000 321 8.2636 0.00000 322 8.3108 0.00000 323 8.3396 0.00000 324 8.3827 0.00000 325 8.4045 0.00000 326 8.4082 0.00000 327 8.4447 0.00000 328 8.5395 0.00000 329 8.5402 0.00000 330 8.5423 0.00000 331 8.5721 0.00000 332 8.5995 0.00000 333 8.6383 0.00000 334 8.6467 0.00000 335 8.6984 0.00000 336 8.7055 0.00000 337 8.7831 0.00000 338 8.7834 0.00000 339 8.8033 0.00000 340 8.8249 0.00000 341 8.8249 0.00000 342 8.8323 0.00000 343 8.9313 0.00000 344 8.9441 0.00000 345 8.9746 0.00000 346 8.9972 0.00000 347 8.9992 0.00000 348 9.1498 0.00000 349 9.1684 0.00000 350 9.1865 0.00000 351 9.1947 0.00000 352 9.2143 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0695 2.00000 2 -28.0695 2.00000 3 -27.8255 2.00000 4 -27.8255 2.00000 5 -27.6089 2.00000 6 -27.6088 2.00000 7 -27.6027 2.00000 8 -27.6026 2.00000 9 -23.4287 2.00000 10 -23.4196 2.00000 11 -23.3605 2.00000 12 -23.3580 2.00000 13 -23.1787 2.00000 14 -23.1702 2.00000 15 -23.1146 2.00000 16 -23.1079 2.00000 17 -20.2086 2.00000 18 -20.2072 2.00000 19 -19.8149 2.00000 20 -19.8009 2.00000 21 -19.7960 2.00000 22 -19.7941 2.00000 23 -19.7896 2.00000 24 -19.7352 2.00000 25 -19.7214 2.00000 26 -19.7043 2.00000 27 -19.6885 2.00000 28 -19.6673 2.00000 29 -19.6249 2.00000 30 -19.6174 2.00000 31 -19.5589 2.00000 32 -19.5542 2.00000 33 -19.4968 2.00000 34 -19.4732 2.00000 35 -19.4639 2.00000 36 -19.3922 2.00000 37 -19.2700 2.00000 38 -19.2375 2.00000 39 -19.1960 2.00000 40 -19.1950 2.00000 41 -19.1865 2.00000 42 -19.1757 2.00000 43 -19.1333 2.00000 44 -19.1309 2.00000 45 -19.1273 2.00000 46 -19.0982 2.00000 47 -19.0832 2.00000 48 -19.0759 2.00000 49 -19.0622 2.00000 50 -19.0165 2.00000 51 -19.0122 2.00000 52 -18.9818 2.00000 53 -18.9689 2.00000 54 -18.9361 2.00000 55 -18.9270 2.00000 56 -18.9122 2.00000 57 -18.8880 2.00000 58 -18.8858 2.00000 59 -18.8839 2.00000 60 -18.8630 2.00000 61 -18.8261 2.00000 62 -18.8096 2.00000 63 -13.5258 2.00000 64 -13.5249 2.00000 65 -13.0696 2.00000 66 -13.0687 2.00000 67 -12.9428 2.00000 68 -12.9401 2.00000 69 -12.8086 2.00000 70 -12.8048 2.00000 71 -11.5966 2.00000 72 -11.5957 2.00000 73 -11.5666 2.00000 74 -11.5653 2.00000 75 -11.5485 2.00000 76 -11.5479 2.00000 77 -11.3674 2.00000 78 -11.3671 2.00000 79 -11.3233 2.00000 80 -11.3196 2.00000 81 -11.3118 2.00000 82 -11.3105 2.00000 83 -11.1972 2.00000 84 -11.1887 2.00000 85 -11.1585 2.00000 86 -11.1510 2.00000 87 -11.1264 2.00000 88 -11.1234 2.00000 89 -11.1053 2.00000 90 -11.1049 2.00000 91 -11.1039 2.00000 92 -11.1023 2.00000 93 -11.0893 2.00000 94 -11.0880 2.00000 95 -9.4124 2.00000 96 -9.2504 2.00000 97 -9.2190 2.00000 98 -9.1902 2.00000 99 -9.0165 2.00000 100 -8.9735 2.00000 101 -8.9674 2.00000 102 -8.7798 2.00000 103 -8.0776 2.00000 104 -8.0538 2.00000 105 -7.7709 2.00000 106 -7.7504 2.00000 107 -7.6739 2.00000 108 -7.6698 2.00000 109 -7.6493 2.00000 110 -7.6405 2.00000 111 -7.5775 2.00000 112 -7.5477 2.00000 113 -7.5364 2.00000 114 -7.5079 2.00000 115 -7.4565 2.00000 116 -7.4474 2.00000 117 -7.4423 2.00000 118 -7.4159 2.00000 119 -7.4073 2.00000 120 -7.2702 2.00000 121 -7.2079 2.00000 122 -7.2022 2.00000 123 -7.1459 2.00000 124 -7.0704 2.00000 125 -6.9760 2.00000 126 -6.8989 2.00000 127 -6.8978 2.00000 128 -6.8613 2.00000 129 -6.7630 2.00000 130 -6.6946 2.00000 131 -6.6853 2.00000 132 -6.6295 2.00000 133 -6.5713 2.00000 134 -6.5621 2.00000 135 -6.5558 2.00000 136 -6.4979 2.00000 137 -6.3709 2.00000 138 -6.3621 2.00000 139 -6.3518 2.00000 140 -6.3032 2.00000 141 -6.2988 2.00000 142 -6.1934 2.00000 143 -6.1700 2.00000 144 -6.1483 2.00000 145 -5.9865 2.00000 146 -5.9860 2.00000 147 -5.7934 2.00000 148 -5.7487 2.00000 149 -5.3936 2.00000 150 -5.2978 2.00000 151 -5.2773 2.00000 152 -5.2620 2.00000 153 -5.2015 2.00000 154 -5.1801 2.00000 155 -4.9959 2.00000 156 -4.9066 2.00000 157 -4.8408 2.00000 158 -4.7028 2.00000 159 -4.6416 2.00000 160 -4.6237 2.00000 161 -4.5869 2.00000 162 -4.4588 2.00000 163 -4.4493 2.00000 164 -4.3984 2.00000 165 -4.2262 2.00000 166 -4.1790 2.00000 167 -4.1697 2.00000 168 -4.1385 2.00000 169 -3.7718 2.00000 170 -3.7398 2.00000 171 -3.7050 2.00000 172 -3.6154 2.00000 173 -3.5492 2.00000 174 -3.5488 2.00000 175 -3.4778 2.00000 176 -3.4635 2.00000 177 -3.4435 2.00000 178 -3.4204 2.00000 179 -3.4005 2.00000 180 -3.3875 2.00000 181 -3.2895 2.00000 182 -3.2825 2.00000 183 -3.2429 2.00000 184 -3.2313 2.00000 185 -3.1980 2.00000 186 -3.1724 2.00000 187 -3.1663 2.00000 188 -3.1202 2.00000 189 -3.1051 2.00000 190 -3.0925 2.00000 191 -3.0900 2.00000 192 -3.0340 2.00000 193 -2.9917 2.00000 194 -2.9851 2.00000 195 -2.9592 2.00000 196 -2.8936 2.00000 197 -2.8701 2.00000 198 -2.8624 2.00000 199 -2.8452 2.00000 200 -2.8109 2.00000 201 -2.7460 2.00000 202 -2.6758 2.00000 203 -2.6749 2.00000 204 -2.6610 2.00000 205 -2.6588 2.00000 206 -2.6145 2.00000 207 -2.5863 2.00000 208 -2.5546 2.00000 209 -2.4421 2.00000 210 -2.4265 2.00000 211 -2.3473 2.00000 212 -2.3097 2.00000 213 -2.2747 2.00000 214 -2.2428 2.00000 215 -2.2345 2.00000 216 -2.1527 2.00000 217 -2.0769 2.00000 218 -2.0619 2.00000 219 -1.9854 2.00000 220 -1.9243 2.00000 221 -1.8808 2.00000 222 -1.8221 2.00000 223 -1.8210 2.00000 224 -1.8155 2.00000 225 -1.7821 2.00000 226 -1.7733 2.00000 227 -1.6957 2.00000 228 -1.6731 2.00000 229 -1.6715 2.00000 230 -1.6408 2.00000 231 -1.6373 2.00000 232 -1.6236 2.00000 233 -1.6055 2.00000 234 -1.5967 2.00000 235 -1.5509 2.00000 236 -1.5215 2.00000 237 -1.3662 2.00000 238 -1.3625 2.00000 239 -1.3334 2.00000 240 -1.3112 2.00000 241 -1.2884 2.00000 242 -1.2594 2.00000 243 -1.2553 2.00000 244 -1.2317 2.00000 245 -1.2101 2.00000 246 -1.1630 2.00000 247 -1.1367 2.00000 248 -1.1263 2.00000 249 -1.1119 2.00000 250 -1.0957 2.00000 251 -1.0803 2.00000 252 -1.0326 2.00000 253 -1.0265 2.00000 254 -1.0141 2.00000 255 -0.9967 2.00000 256 -0.9749 2.00000 257 -0.9553 2.00000 258 -0.9391 2.00000 259 -0.9338 2.00000 260 -0.9302 2.00000 261 -0.9180 2.00000 262 -0.9060 2.00000 263 -0.8844 2.00000 264 -0.8780 2.00000 265 -0.8485 2.00000 266 -0.8251 2.00000 267 -0.8183 2.00000 268 -0.8087 2.00000 269 -0.8041 2.00000 270 -0.7981 2.00000 271 -0.7933 2.00000 272 -0.7252 2.00000 273 -0.7110 2.00000 274 -0.6771 2.00000 275 -0.6138 2.00000 276 -0.6074 2.00000 277 -0.5912 2.00000 278 -0.5854 2.00000 279 -0.4435 2.00000 280 -0.4119 2.00000 281 5.1431 0.00000 282 5.4005 0.00000 283 6.0956 0.00000 284 6.1386 0.00000 285 6.1955 0.00000 286 6.3739 0.00000 287 6.7383 0.00000 288 6.7635 0.00000 289 6.8288 0.00000 290 6.8734 0.00000 291 6.8927 0.00000 292 7.0107 0.00000 293 7.0453 0.00000 294 7.1114 0.00000 295 7.1415 0.00000 296 7.2533 0.00000 297 7.3538 0.00000 298 7.3707 0.00000 299 7.4194 0.00000 300 7.5801 0.00000 301 7.6221 0.00000 302 7.6252 0.00000 303 7.6665 0.00000 304 7.7006 0.00000 305 7.7235 0.00000 306 7.7313 0.00000 307 7.7737 0.00000 308 7.8030 0.00000 309 7.9190 0.00000 310 7.9427 0.00000 311 7.9604 0.00000 312 8.0079 0.00000 313 8.0231 0.00000 314 8.0675 0.00000 315 8.0869 0.00000 316 8.1289 0.00000 317 8.1639 0.00000 318 8.2083 0.00000 319 8.2168 0.00000 320 8.2188 0.00000 321 8.2793 0.00000 322 8.3277 0.00000 323 8.3874 0.00000 324 8.4290 0.00000 325 8.4584 0.00000 326 8.4764 0.00000 327 8.5392 0.00000 328 8.5705 0.00000 329 8.5769 0.00000 330 8.6397 0.00000 331 8.6457 0.00000 332 8.7147 0.00000 333 8.7268 0.00000 334 8.7836 0.00000 335 8.7977 0.00000 336 8.8140 0.00000 337 8.8164 0.00000 338 8.8438 0.00000 339 8.8574 0.00000 340 8.8829 0.00000 341 8.8910 0.00000 342 8.9022 0.00000 343 8.9263 0.00000 344 8.9559 0.00000 345 8.9587 0.00000 346 9.0617 0.00000 347 9.0907 0.00000 348 9.0914 0.00000 349 9.0996 0.00000 350 9.1378 0.00000 351 9.1479 0.00000 352 9.1934 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0695 2.00000 2 -28.0695 2.00000 3 -27.8255 2.00000 4 -27.8255 2.00000 5 -27.6089 2.00000 6 -27.6089 2.00000 7 -27.6026 2.00000 8 -27.6026 2.00000 9 -23.4279 2.00000 10 -23.4205 2.00000 11 -23.3615 2.00000 12 -23.3571 2.00000 13 -23.1792 2.00000 14 -23.1697 2.00000 15 -23.1142 2.00000 16 -23.1085 2.00000 17 -20.2087 2.00000 18 -20.2073 2.00000 19 -19.8167 2.00000 20 -19.7995 2.00000 21 -19.7989 2.00000 22 -19.7944 2.00000 23 -19.7822 2.00000 24 -19.7390 2.00000 25 -19.7276 2.00000 26 -19.6973 2.00000 27 -19.6868 2.00000 28 -19.6710 2.00000 29 -19.6220 2.00000 30 -19.6205 2.00000 31 -19.5569 2.00000 32 -19.5566 2.00000 33 -19.4971 2.00000 34 -19.4737 2.00000 35 -19.4625 2.00000 36 -19.3934 2.00000 37 -19.2642 2.00000 38 -19.2435 2.00000 39 -19.1959 2.00000 40 -19.1936 2.00000 41 -19.1878 2.00000 42 -19.1766 2.00000 43 -19.1325 2.00000 44 -19.1312 2.00000 45 -19.1260 2.00000 46 -19.1011 2.00000 47 -19.0872 2.00000 48 -19.0684 2.00000 49 -19.0563 2.00000 50 -19.0352 2.00000 51 -18.9988 2.00000 52 -18.9845 2.00000 53 -18.9688 2.00000 54 -18.9362 2.00000 55 -18.9267 2.00000 56 -18.9126 2.00000 57 -18.8874 2.00000 58 -18.8849 2.00000 59 -18.8837 2.00000 60 -18.8647 2.00000 61 -18.8266 2.00000 62 -18.8093 2.00000 63 -13.5254 2.00000 64 -13.5253 2.00000 65 -13.0694 2.00000 66 -13.0689 2.00000 67 -12.9417 2.00000 68 -12.9412 2.00000 69 -12.8067 2.00000 70 -12.8066 2.00000 71 -11.5965 2.00000 72 -11.5960 2.00000 73 -11.5663 2.00000 74 -11.5655 2.00000 75 -11.5483 2.00000 76 -11.5481 2.00000 77 -11.3673 2.00000 78 -11.3672 2.00000 79 -11.3223 2.00000 80 -11.3212 2.00000 81 -11.3115 2.00000 82 -11.3108 2.00000 83 -11.1934 2.00000 84 -11.1931 2.00000 85 -11.1545 2.00000 86 -11.1545 2.00000 87 -11.1249 2.00000 88 -11.1248 2.00000 89 -11.1054 2.00000 90 -11.1050 2.00000 91 -11.1033 2.00000 92 -11.1030 2.00000 93 -11.0887 2.00000 94 -11.0886 2.00000 95 -9.4141 2.00000 96 -9.2379 2.00000 97 -9.2171 2.00000 98 -9.1936 2.00000 99 -9.0201 2.00000 100 -8.9822 2.00000 101 -8.9692 2.00000 102 -8.7747 2.00000 103 -8.0776 2.00000 104 -8.0538 2.00000 105 -7.7824 2.00000 106 -7.7309 2.00000 107 -7.6777 2.00000 108 -7.6596 2.00000 109 -7.6549 2.00000 110 -7.6395 2.00000 111 -7.6045 2.00000 112 -7.5650 2.00000 113 -7.5316 2.00000 114 -7.4714 2.00000 115 -7.4656 2.00000 116 -7.4555 2.00000 117 -7.4496 2.00000 118 -7.4228 2.00000 119 -7.3611 2.00000 120 -7.2715 2.00000 121 -7.2077 2.00000 122 -7.2034 2.00000 123 -7.1608 2.00000 124 -7.0786 2.00000 125 -6.9868 2.00000 126 -6.9085 2.00000 127 -6.8853 2.00000 128 -6.8531 2.00000 129 -6.7438 2.00000 130 -6.7266 2.00000 131 -6.6772 2.00000 132 -6.6422 2.00000 133 -6.5650 2.00000 134 -6.5492 2.00000 135 -6.5440 2.00000 136 -6.5246 2.00000 137 -6.3758 2.00000 138 -6.3562 2.00000 139 -6.3270 2.00000 140 -6.3150 2.00000 141 -6.2901 2.00000 142 -6.1781 2.00000 143 -6.1778 2.00000 144 -6.1661 2.00000 145 -5.9968 2.00000 146 -5.9717 2.00000 147 -5.7842 2.00000 148 -5.7608 2.00000 149 -5.3632 2.00000 150 -5.3108 2.00000 151 -5.2858 2.00000 152 -5.2421 2.00000 153 -5.2207 2.00000 154 -5.1983 2.00000 155 -4.9569 2.00000 156 -4.9563 2.00000 157 -4.7904 2.00000 158 -4.7415 2.00000 159 -4.6561 2.00000 160 -4.6199 2.00000 161 -4.5338 2.00000 162 -4.4736 2.00000 163 -4.4446 2.00000 164 -4.4277 2.00000 165 -4.2231 2.00000 166 -4.1919 2.00000 167 -4.1774 2.00000 168 -4.1309 2.00000 169 -3.7710 2.00000 170 -3.7435 2.00000 171 -3.6966 2.00000 172 -3.6156 2.00000 173 -3.5694 2.00000 174 -3.5291 2.00000 175 -3.4985 2.00000 176 -3.4442 2.00000 177 -3.4417 2.00000 178 -3.4205 2.00000 179 -3.3986 2.00000 180 -3.3874 2.00000 181 -3.3259 2.00000 182 -3.2452 2.00000 183 -3.2372 2.00000 184 -3.2059 2.00000 185 -3.2001 2.00000 186 -3.1942 2.00000 187 -3.1463 2.00000 188 -3.1432 2.00000 189 -3.1287 2.00000 190 -3.0782 2.00000 191 -3.0628 2.00000 192 -3.0600 2.00000 193 -2.9976 2.00000 194 -2.9304 2.00000 195 -2.9218 2.00000 196 -2.9202 2.00000 197 -2.8822 2.00000 198 -2.8500 2.00000 199 -2.8219 2.00000 200 -2.8195 2.00000 201 -2.7548 2.00000 202 -2.7439 2.00000 203 -2.6669 2.00000 204 -2.6665 2.00000 205 -2.6344 2.00000 206 -2.6205 2.00000 207 -2.5923 2.00000 208 -2.5749 2.00000 209 -2.4206 2.00000 210 -2.3946 2.00000 211 -2.3412 2.00000 212 -2.3392 2.00000 213 -2.2534 2.00000 214 -2.2511 2.00000 215 -2.2421 2.00000 216 -2.1459 2.00000 217 -2.0900 2.00000 218 -2.0656 2.00000 219 -1.9934 2.00000 220 -1.9362 2.00000 221 -1.8705 2.00000 222 -1.8264 2.00000 223 -1.8189 2.00000 224 -1.8114 2.00000 225 -1.7922 2.00000 226 -1.7910 2.00000 227 -1.7150 2.00000 228 -1.6694 2.00000 229 -1.6612 2.00000 230 -1.6435 2.00000 231 -1.6387 2.00000 232 -1.6152 2.00000 233 -1.6087 2.00000 234 -1.5800 2.00000 235 -1.5256 2.00000 236 -1.5174 2.00000 237 -1.3843 2.00000 238 -1.3381 2.00000 239 -1.3287 2.00000 240 -1.3187 2.00000 241 -1.3155 2.00000 242 -1.2629 2.00000 243 -1.2527 2.00000 244 -1.2334 2.00000 245 -1.2231 2.00000 246 -1.1635 2.00000 247 -1.1383 2.00000 248 -1.1301 2.00000 249 -1.1068 2.00000 250 -1.0835 2.00000 251 -1.0753 2.00000 252 -1.0628 2.00000 253 -1.0237 2.00000 254 -1.0006 2.00000 255 -0.9879 2.00000 256 -0.9741 2.00000 257 -0.9592 2.00000 258 -0.9422 2.00000 259 -0.9212 2.00000 260 -0.9113 2.00000 261 -0.8931 2.00000 262 -0.8905 2.00000 263 -0.8884 2.00000 264 -0.8599 2.00000 265 -0.8559 2.00000 266 -0.8450 2.00000 267 -0.8198 2.00000 268 -0.8091 2.00000 269 -0.8063 2.00000 270 -0.8062 2.00000 271 -0.7784 2.00000 272 -0.7674 2.00000 273 -0.7067 2.00000 274 -0.6876 2.00000 275 -0.6409 2.00000 276 -0.6095 2.00000 277 -0.5979 2.00000 278 -0.5337 2.00000 279 -0.4411 2.00000 280 -0.4314 2.00000 281 5.2889 0.00000 282 5.6894 0.00000 283 5.7008 0.00000 284 5.7675 0.00000 285 6.3110 0.00000 286 6.4543 0.00000 287 6.6088 0.00000 288 6.6522 0.00000 289 6.8361 0.00000 290 6.8599 0.00000 291 7.0362 0.00000 292 7.1146 0.00000 293 7.1287 0.00000 294 7.1669 0.00000 295 7.1996 0.00000 296 7.3253 0.00000 297 7.3457 0.00000 298 7.4138 0.00000 299 7.4769 0.00000 300 7.5130 0.00000 301 7.5338 0.00000 302 7.6098 0.00000 303 7.6215 0.00000 304 7.7337 0.00000 305 7.7516 0.00000 306 7.8062 0.00000 307 7.8596 0.00000 308 7.8893 0.00000 309 7.9022 0.00000 310 7.9137 0.00000 311 7.9495 0.00000 312 7.9883 0.00000 313 7.9896 0.00000 314 8.0609 0.00000 315 8.0769 0.00000 316 8.1219 0.00000 317 8.1355 0.00000 318 8.1576 0.00000 319 8.1846 0.00000 320 8.2409 0.00000 321 8.3145 0.00000 322 8.3606 0.00000 323 8.4145 0.00000 324 8.4313 0.00000 325 8.4408 0.00000 326 8.4460 0.00000 327 8.4997 0.00000 328 8.5262 0.00000 329 8.5729 0.00000 330 8.5823 0.00000 331 8.5917 0.00000 332 8.6350 0.00000 333 8.6523 0.00000 334 8.7264 0.00000 335 8.7682 0.00000 336 8.7700 0.00000 337 8.7868 0.00000 338 8.8156 0.00000 339 8.8595 0.00000 340 8.8654 0.00000 341 8.8928 0.00000 342 8.9403 0.00000 343 9.0109 0.00000 344 9.0227 0.00000 345 9.0393 0.00000 346 9.0648 0.00000 347 9.0678 0.00000 348 9.1097 0.00000 349 9.1394 0.00000 350 9.2108 0.00000 351 9.2259 0.00000 352 9.2332 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0695 2.00000 2 -28.0695 2.00000 3 -27.8255 2.00000 4 -27.8255 2.00000 5 -27.6089 2.00000 6 -27.6089 2.00000 7 -27.6027 2.00000 8 -27.6026 2.00000 9 -23.4271 2.00000 10 -23.4213 2.00000 11 -23.3625 2.00000 12 -23.3562 2.00000 13 -23.1797 2.00000 14 -23.1692 2.00000 15 -23.1137 2.00000 16 -23.1090 2.00000 17 -20.2088 2.00000 18 -20.2073 2.00000 19 -19.8163 2.00000 20 -19.8022 2.00000 21 -19.7990 2.00000 22 -19.7939 2.00000 23 -19.7742 2.00000 24 -19.7411 2.00000 25 -19.7367 2.00000 26 -19.6879 2.00000 27 -19.6866 2.00000 28 -19.6759 2.00000 29 -19.6213 2.00000 30 -19.6211 2.00000 31 -19.5596 2.00000 32 -19.5544 2.00000 33 -19.4963 2.00000 34 -19.4736 2.00000 35 -19.4623 2.00000 36 -19.3944 2.00000 37 -19.2571 2.00000 38 -19.2477 2.00000 39 -19.2031 2.00000 40 -19.1960 2.00000 41 -19.1810 2.00000 42 -19.1783 2.00000 43 -19.1341 2.00000 44 -19.1284 2.00000 45 -19.1234 2.00000 46 -19.1056 2.00000 47 -19.0891 2.00000 48 -19.0706 2.00000 49 -19.0488 2.00000 50 -19.0195 2.00000 51 -19.0164 2.00000 52 -18.9831 2.00000 53 -18.9691 2.00000 54 -18.9364 2.00000 55 -18.9269 2.00000 56 -18.9133 2.00000 57 -18.8865 2.00000 58 -18.8856 2.00000 59 -18.8812 2.00000 60 -18.8662 2.00000 61 -18.8271 2.00000 62 -18.8090 2.00000 63 -13.5257 2.00000 64 -13.5250 2.00000 65 -13.0692 2.00000 66 -13.0691 2.00000 67 -12.9422 2.00000 68 -12.9405 2.00000 69 -12.8086 2.00000 70 -12.8046 2.00000 71 -11.5965 2.00000 72 -11.5962 2.00000 73 -11.5674 2.00000 74 -11.5644 2.00000 75 -11.5483 2.00000 76 -11.5481 2.00000 77 -11.3675 2.00000 78 -11.3670 2.00000 79 -11.3224 2.00000 80 -11.3209 2.00000 81 -11.3115 2.00000 82 -11.3113 2.00000 83 -11.1978 2.00000 84 -11.1878 2.00000 85 -11.1580 2.00000 86 -11.1522 2.00000 87 -11.1269 2.00000 88 -11.1229 2.00000 89 -11.1056 2.00000 90 -11.1047 2.00000 91 -11.1043 2.00000 92 -11.1020 2.00000 93 -11.0893 2.00000 94 -11.0880 2.00000 95 -9.4152 2.00000 96 -9.2300 2.00000 97 -9.2131 2.00000 98 -9.1887 2.00000 99 -9.0453 2.00000 100 -8.9773 2.00000 101 -8.9680 2.00000 102 -8.7704 2.00000 103 -8.0785 2.00000 104 -8.0548 2.00000 105 -7.7905 2.00000 106 -7.7048 2.00000 107 -7.6861 2.00000 108 -7.6562 2.00000 109 -7.6517 2.00000 110 -7.6280 2.00000 111 -7.6098 2.00000 112 -7.6082 2.00000 113 -7.4915 2.00000 114 -7.4846 2.00000 115 -7.4804 2.00000 116 -7.4539 2.00000 117 -7.4502 2.00000 118 -7.4269 2.00000 119 -7.3349 2.00000 120 -7.2761 2.00000 121 -7.1952 2.00000 122 -7.1922 2.00000 123 -7.1894 2.00000 124 -7.0940 2.00000 125 -6.9813 2.00000 126 -6.8877 2.00000 127 -6.8792 2.00000 128 -6.8569 2.00000 129 -6.7586 2.00000 130 -6.7285 2.00000 131 -6.6949 2.00000 132 -6.6028 2.00000 133 -6.5966 2.00000 134 -6.5877 2.00000 135 -6.5334 2.00000 136 -6.4984 2.00000 137 -6.3765 2.00000 138 -6.3351 2.00000 139 -6.3331 2.00000 140 -6.3148 2.00000 141 -6.2801 2.00000 142 -6.2088 2.00000 143 -6.1732 2.00000 144 -6.1516 2.00000 145 -6.0114 2.00000 146 -5.9546 2.00000 147 -5.7769 2.00000 148 -5.7737 2.00000 149 -5.3517 2.00000 150 -5.2802 2.00000 151 -5.2752 2.00000 152 -5.2622 2.00000 153 -5.2529 2.00000 154 -5.1884 2.00000 155 -4.9855 2.00000 156 -4.9421 2.00000 157 -4.8028 2.00000 158 -4.7161 2.00000 159 -4.6857 2.00000 160 -4.5918 2.00000 161 -4.5100 2.00000 162 -4.4867 2.00000 163 -4.4749 2.00000 164 -4.4230 2.00000 165 -4.2178 2.00000 166 -4.1934 2.00000 167 -4.1813 2.00000 168 -4.1384 2.00000 169 -3.7678 2.00000 170 -3.7399 2.00000 171 -3.7078 2.00000 172 -3.6302 2.00000 173 -3.5578 2.00000 174 -3.5102 2.00000 175 -3.4961 2.00000 176 -3.4430 2.00000 177 -3.4380 2.00000 178 -3.4154 2.00000 179 -3.3937 2.00000 180 -3.3884 2.00000 181 -3.2830 2.00000 182 -3.2770 2.00000 183 -3.2577 2.00000 184 -3.2294 2.00000 185 -3.2275 2.00000 186 -3.1514 2.00000 187 -3.1152 2.00000 188 -3.1109 2.00000 189 -3.1022 2.00000 190 -3.0967 2.00000 191 -3.0731 2.00000 192 -3.0650 2.00000 193 -3.0360 2.00000 194 -2.9659 2.00000 195 -2.9615 2.00000 196 -2.8908 2.00000 197 -2.8605 2.00000 198 -2.8419 2.00000 199 -2.8258 2.00000 200 -2.8145 2.00000 201 -2.7381 2.00000 202 -2.7120 2.00000 203 -2.6829 2.00000 204 -2.6764 2.00000 205 -2.6480 2.00000 206 -2.5998 2.00000 207 -2.5786 2.00000 208 -2.5713 2.00000 209 -2.4668 2.00000 210 -2.3907 2.00000 211 -2.3610 2.00000 212 -2.3124 2.00000 213 -2.2592 2.00000 214 -2.2466 2.00000 215 -2.2312 2.00000 216 -2.1383 2.00000 217 -2.0888 2.00000 218 -2.0806 2.00000 219 -1.9921 2.00000 220 -1.9386 2.00000 221 -1.8833 2.00000 222 -1.8382 2.00000 223 -1.8212 2.00000 224 -1.8140 2.00000 225 -1.8037 2.00000 226 -1.7868 2.00000 227 -1.6958 2.00000 228 -1.6764 2.00000 229 -1.6601 2.00000 230 -1.6487 2.00000 231 -1.6444 2.00000 232 -1.6123 2.00000 233 -1.5922 2.00000 234 -1.5796 2.00000 235 -1.5327 2.00000 236 -1.4942 2.00000 237 -1.3972 2.00000 238 -1.3463 2.00000 239 -1.3298 2.00000 240 -1.3250 2.00000 241 -1.3042 2.00000 242 -1.2804 2.00000 243 -1.2796 2.00000 244 -1.2293 2.00000 245 -1.2042 2.00000 246 -1.1686 2.00000 247 -1.1402 2.00000 248 -1.1364 2.00000 249 -1.1161 2.00000 250 -1.0778 2.00000 251 -1.0554 2.00000 252 -1.0471 2.00000 253 -0.9975 2.00000 254 -0.9854 2.00000 255 -0.9811 2.00000 256 -0.9674 2.00000 257 -0.9539 2.00000 258 -0.9485 2.00000 259 -0.9309 2.00000 260 -0.9083 2.00000 261 -0.9042 2.00000 262 -0.8940 2.00000 263 -0.8932 2.00000 264 -0.8798 2.00000 265 -0.8745 2.00000 266 -0.8302 2.00000 267 -0.8275 2.00000 268 -0.8201 2.00000 269 -0.7988 2.00000 270 -0.7872 2.00000 271 -0.7816 2.00000 272 -0.7512 2.00000 273 -0.7219 2.00000 274 -0.6879 2.00000 275 -0.6472 2.00000 276 -0.6226 2.00000 277 -0.5927 2.00000 278 -0.5353 2.00000 279 -0.4333 2.00000 280 -0.4285 2.00000 281 5.3788 0.00000 282 5.6550 0.00000 283 5.8209 0.00000 284 5.9190 0.00000 285 5.9679 0.00000 286 6.2334 0.00000 287 6.4954 0.00000 288 6.6763 0.00000 289 6.8187 0.00000 290 6.8840 0.00000 291 7.1068 0.00000 292 7.1199 0.00000 293 7.2100 0.00000 294 7.2883 0.00000 295 7.3041 0.00000 296 7.3075 0.00000 297 7.3730 0.00000 298 7.4221 0.00000 299 7.4366 0.00000 300 7.5146 0.00000 301 7.5613 0.00000 302 7.7042 0.00000 303 7.7239 0.00000 304 7.7443 0.00000 305 7.7734 0.00000 306 7.7820 0.00000 307 7.8007 0.00000 308 7.8536 0.00000 309 7.8794 0.00000 310 7.9340 0.00000 311 7.9839 0.00000 312 8.0148 0.00000 313 8.0483 0.00000 314 8.0864 0.00000 315 8.1001 0.00000 316 8.1082 0.00000 317 8.1147 0.00000 318 8.2006 0.00000 319 8.2238 0.00000 320 8.2365 0.00000 321 8.2399 0.00000 322 8.2547 0.00000 323 8.3023 0.00000 324 8.3370 0.00000 325 8.4090 0.00000 326 8.4274 0.00000 327 8.4905 0.00000 328 8.5768 0.00000 329 8.5780 0.00000 330 8.5790 0.00000 331 8.6203 0.00000 332 8.6224 0.00000 333 8.6312 0.00000 334 8.6970 0.00000 335 8.6971 0.00000 336 8.7571 0.00000 337 8.7717 0.00000 338 8.8245 0.00000 339 8.8338 0.00000 340 8.8520 0.00000 341 8.8926 0.00000 342 8.9110 0.00000 343 8.9569 0.00000 344 9.0271 0.00000 345 9.0384 0.00000 346 9.0704 0.00000 347 9.1510 0.00000 348 9.1580 0.00000 349 9.1934 0.00000 350 9.2173 0.00000 351 9.2805 0.00000 352 9.3351 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.720 0.133 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.133 -2.149 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.746 0.000 -0.000 -16.500 0.000 -0.000 -0.001 -0.001 0.000 -16.750 0.001 0.000 -16.504 0.001 -0.002 -0.003 -0.000 0.001 -16.750 -0.000 0.001 -16.504 0.000 0.000 -16.500 0.000 -0.000 -16.250 0.000 -0.000 -0.001 -0.001 0.000 -16.504 0.001 0.000 -16.253 0.001 -0.002 -0.003 -0.000 0.001 -16.504 -0.000 0.001 -16.254 -0.000 -0.000 -0.003 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.002 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.013 -0.042 0.000 0.013 0.042 0.000 0.000 0.001 -0.001 0.001 -0.006 0.219 0.000 0.073 0.083 0.000 -0.065 -0.058 0.000 0.000 0.000 -0.001 -0.003 0.000 0.000 3.475 0.000 0.000 -1.432 0.000 0.000 0.042 0.004 0.000 0.000 0.000 -0.013 0.073 0.000 3.209 -0.019 0.000 -1.215 0.027 0.000 0.000 0.036 -0.010 -0.006 -0.042 0.083 0.000 -0.019 3.202 0.000 0.027 -1.206 0.000 0.000 -0.029 -0.015 0.007 0.000 0.000 -1.432 0.000 0.000 1.400 0.000 0.000 -0.033 -0.004 0.000 0.000 0.000 0.013 -0.065 0.000 -1.215 0.027 0.000 1.230 -0.035 0.000 0.000 -0.030 0.012 0.005 0.042 -0.058 0.000 0.027 -1.206 0.000 -0.035 1.219 0.000 0.000 0.023 0.014 -0.003 0.000 0.000 0.042 0.000 0.000 -0.033 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.004 0.000 0.000 -0.004 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.036 -0.029 0.000 -0.030 0.023 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.010 -0.015 0.000 0.012 0.014 0.000 0.000 0.001 0.003 -0.000 0.001 -0.003 0.000 -0.006 0.007 0.000 0.005 -0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2979511 Edisp (eV): -12.52773 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1153.76703 1153.76703 1153.76703 Ewald -5317.17614 -8100.71758 -7551.22667 -0.00000 0.00000 386.70516 Hartree 5848.77691 3990.14787 4249.70548 -0.00000 0.00001 333.99624 E(xc) -2509.16101 -2514.14811 -2511.71442 0.00016 0.00002 0.84228 Local -8801.10743 -4351.13240 -5031.50929 0.00167 -0.00000 -732.02371 n-local -686.94285 -696.47148 -692.39667 -0.01405 0.00021 -2.48672 augment 156.84009 168.58120 159.33921 -0.00008 -0.00002 1.85352 Kinetic 10168.11800 10363.44571 10236.69966 0.06376 0.00325 10.44494 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.50349 -14.44925 -13.88170 -0.00000 0.00000 0.45440 ------------------------------------------------------------------------------------- Total -0.38890 -0.97702 -1.21738 0.00000 0.00000 -0.21390 in kB -0.41633 -1.04594 -1.30325 0.00000 0.00000 -0.22899 external pressure = -0.92 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1496.60 direct lattice vectors reciprocal lattice vectors 19.672168934 0.000000000 -0.169232502 0.050874296 -0.062251833 0.004772995 9.836084467 8.031892001 -0.084616251 0.000000000 0.124503666 0.000000000 -0.889365159 0.000000000 9.479546778 0.000908227 0.000000000 0.105575485 length of vectors 19.672896843 12.699094718 9.521175216 0.080537359 0.124503666 0.105579391 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.138E+03 -.188E-06 0.616E+02 0.137E+03 -.332E-11 -.620E+02 0.104E+01 0.000E+00 0.379E+00 0.101E-01 -.398E-06 0.235E-02 0.138E+03 0.188E-06 -.616E+02 -.137E+03 0.380E-11 0.620E+02 -.104E+01 0.000E+00 -.379E+00 -.101E-01 0.398E-06 -.235E-02 -.142E+03 -.462E-06 0.819E+02 0.141E+03 0.103E-10 -.816E+02 0.634E+00 0.000E+00 -.301E+00 -.782E-03 0.141E-06 0.205E-02 0.142E+03 0.462E-06 -.819E+02 -.141E+03 -.849E-11 0.816E+02 -.634E+00 0.000E+00 0.301E+00 0.782E-03 -.141E-06 -.205E-02 -.272E+02 -.726E+02 -.720E+02 0.266E+02 0.720E+02 0.724E+02 0.483E+00 0.553E+00 -.301E+00 0.834E-02 -.212E-02 -.909E-04 0.272E+02 -.726E+02 0.720E+02 -.266E+02 0.720E+02 -.724E+02 -.483E+00 0.553E+00 0.301E+00 -.834E-02 -.212E-02 0.907E-04 0.272E+02 0.726E+02 0.720E+02 -.266E+02 -.720E+02 -.724E+02 -.483E+00 -.553E+00 0.301E+00 -.834E-02 0.212E-02 0.909E-04 -.272E+02 0.726E+02 -.720E+02 0.266E+02 -.720E+02 0.724E+02 0.483E+00 -.553E+00 -.301E+00 0.834E-02 0.212E-02 -.907E-04 -.569E-12 -.302E-13 -.218E-11 0.366E-12 -.102E-12 -.741E-12 -.258E-25 0.000E+00 0.207E-24 0.172E-11 0.156E-11 -.831E-12 0.414E-13 0.176E-13 0.109E-13 0.339E-12 0.126E-12 -.278E-13 -.158E-24 0.000E+00 0.000E+00 -.192E-11 -.271E-12 -.664E-12 -.198E-13 -.414E-13 0.108E-14 -.468E-12 -.523E-13 -.196E-12 0.176E-23 0.000E+00 0.000E+00 0.233E-11 0.185E-11 0.231E-11 -.532E-12 -.439E-12 0.197E-11 -.114E-12 0.259E-12 0.566E-12 -.264E-23 0.000E+00 0.000E+00 -.594E-12 -.139E-11 -.214E-13 0.366E+01 0.481E+00 0.309E+01 -.361E+01 -.204E+00 -.337E+01 -.451E-01 -.253E+00 0.286E+00 -.950E-04 -.139E-02 -.103E-03 -.366E+01 0.481E+00 -.309E+01 0.361E+01 -.204E+00 0.337E+01 0.451E-01 -.253E+00 -.286E+00 0.951E-04 -.139E-02 0.103E-03 -.366E+01 -.481E+00 -.309E+01 0.361E+01 0.204E+00 0.337E+01 0.451E-01 0.253E+00 -.286E+00 0.950E-04 0.139E-02 0.103E-03 0.366E+01 -.481E+00 0.309E+01 -.361E+01 0.204E+00 -.337E+01 -.451E-01 0.253E+00 0.286E+00 -.951E-04 0.139E-02 -.103E-03 -.530E+02 0.260E+01 -.852E+01 0.518E+02 -.482E+01 0.847E+01 0.106E+01 0.226E+01 0.288E-01 0.666E-02 -.421E-02 0.655E-03 0.530E+02 0.260E+01 0.852E+01 -.518E+02 -.482E+01 -.847E+01 -.106E+01 0.226E+01 -.288E-01 -.666E-02 -.421E-02 -.655E-03 0.530E+02 -.260E+01 0.852E+01 -.518E+02 0.482E+01 -.847E+01 -.106E+01 -.226E+01 -.288E-01 -.666E-02 0.421E-02 -.655E-03 -.530E+02 -.260E+01 -.852E+01 0.518E+02 0.482E+01 0.847E+01 0.106E+01 -.226E+01 0.288E-01 0.666E-02 0.421E-02 0.655E-03 0.531E+02 -.967E+01 0.876E+00 -.556E+02 0.111E+02 -.437E+00 0.248E+01 -.135E+01 -.446E+00 -.479E-02 -.395E-02 -.575E-03 -.531E+02 -.967E+01 -.876E+00 0.556E+02 0.111E+02 0.437E+00 -.248E+01 -.135E+01 0.446E+00 0.479E-02 -.395E-02 0.575E-03 -.531E+02 0.967E+01 -.876E+00 0.556E+02 -.111E+02 0.437E+00 -.248E+01 0.135E+01 0.446E+00 0.479E-02 0.395E-02 0.575E-03 0.531E+02 0.967E+01 0.876E+00 -.556E+02 -.111E+02 -.437E+00 0.248E+01 0.135E+01 -.446E+00 -.479E-02 0.395E-02 -.575E-03 -.717E+01 -.348E-05 -.503E+02 0.684E+01 0.569E-11 0.506E+02 0.307E+00 -.542E-19 -.331E+00 -.496E-03 0.300E-06 0.168E-02 0.717E+01 0.348E-05 0.503E+02 -.684E+01 -.513E-11 -.506E+02 -.307E+00 0.542E-19 0.331E+00 0.496E-03 -.300E-06 -.168E-02 0.108E+02 0.163E-05 0.443E+02 -.109E+02 -.111E-11 -.448E+02 0.532E-01 0.000E+00 0.529E+00 0.313E-02 0.212E-06 0.375E-02 -.108E+02 -.163E-05 -.443E+02 0.109E+02 0.133E-11 0.448E+02 -.532E-01 0.000E+00 -.529E+00 -.313E-02 -.212E-06 -.375E-02 0.195E+02 -.798E+02 0.340E+02 -.197E+02 0.800E+02 -.345E+02 0.316E+00 -.160E+00 0.419E+00 0.638E-02 -.123E-03 0.677E-03 -.195E+02 -.798E+02 -.340E+02 0.197E+02 0.800E+02 0.345E+02 -.316E+00 -.160E+00 -.419E+00 -.638E-02 -.122E-03 -.677E-03 -.195E+02 0.798E+02 -.340E+02 0.197E+02 -.800E+02 0.345E+02 -.316E+00 0.160E+00 -.419E+00 -.638E-02 0.123E-03 -.677E-03 0.195E+02 0.798E+02 0.340E+02 -.197E+02 -.800E+02 -.345E+02 0.316E+00 0.160E+00 0.419E+00 0.638E-02 0.122E-03 0.677E-03 0.232E+02 -.218E+03 0.109E+03 -.344E+02 0.252E+03 -.130E+03 0.113E+02 -.348E+02 0.208E+02 0.539E-02 -.786E-02 0.234E-06 -.232E+02 -.218E+03 -.109E+03 0.344E+02 0.252E+03 0.130E+03 -.113E+02 -.348E+02 -.208E+02 -.539E-02 -.786E-02 -.158E-06 -.232E+02 0.218E+03 -.109E+03 0.344E+02 -.252E+03 0.130E+03 -.113E+02 0.348E+02 -.208E+02 -.539E-02 0.786E-02 -.234E-06 0.232E+02 0.218E+03 0.109E+03 -.344E+02 -.252E+03 -.130E+03 0.113E+02 0.348E+02 0.208E+02 0.539E-02 0.786E-02 0.158E-06 0.128E+02 0.223E+03 0.108E+03 -.217E+02 -.260E+03 -.130E+03 0.891E+01 0.370E+02 0.226E+02 0.366E-02 -.325E-02 -.194E-02 -.128E+02 0.223E+03 -.108E+03 0.217E+02 -.260E+03 0.130E+03 -.891E+01 0.370E+02 -.226E+02 -.366E-02 -.325E-02 0.194E-02 -.128E+02 -.223E+03 -.108E+03 0.217E+02 0.260E+03 0.130E+03 -.891E+01 -.370E+02 -.226E+02 -.366E-02 0.325E-02 0.194E-02 0.128E+02 -.223E+03 0.108E+03 -.217E+02 0.260E+03 -.130E+03 0.891E+01 -.370E+02 0.226E+02 0.366E-02 0.325E-02 -.194E-02 0.340E+02 0.188E+02 -.235E+03 -.476E+02 -.207E+02 0.276E+03 0.137E+02 0.184E+01 -.408E+02 0.406E-02 -.877E-02 0.278E-02 -.340E+02 0.188E+02 0.235E+03 0.476E+02 -.207E+02 -.276E+03 -.137E+02 0.184E+01 0.408E+02 -.406E-02 -.877E-02 -.278E-02 -.340E+02 -.188E+02 0.235E+03 0.476E+02 0.207E+02 -.276E+03 -.137E+02 -.184E+01 0.408E+02 -.406E-02 0.877E-02 -.278E-02 0.340E+02 -.188E+02 -.235E+03 -.476E+02 0.207E+02 0.276E+03 0.137E+02 -.184E+01 -.408E+02 0.406E-02 0.877E-02 0.278E-02 -.889E+01 -.201E+03 0.986E+02 0.196E+00 0.235E+03 -.115E+03 0.879E+01 -.339E+02 0.165E+02 0.590E-02 -.105E-02 0.189E-02 0.889E+01 -.201E+03 -.986E+02 -.196E+00 0.235E+03 0.115E+03 -.879E+01 -.339E+02 -.165E+02 -.590E-02 -.105E-02 -.189E-02 0.889E+01 0.201E+03 -.986E+02 -.196E+00 -.235E+03 0.115E+03 -.879E+01 0.339E+02 -.165E+02 -.590E-02 0.105E-02 -.189E-02 -.889E+01 0.201E+03 0.986E+02 0.196E+00 -.235E+03 -.115E+03 0.879E+01 0.339E+02 0.165E+02 0.590E-02 0.105E-02 0.189E-02 0.830E+01 0.190E+03 0.104E+03 -.174E+02 -.222E+03 -.120E+03 0.918E+01 0.327E+02 0.160E+02 0.621E-02 -.460E-02 0.587E-02 -.830E+01 0.190E+03 -.104E+03 0.174E+02 -.222E+03 0.120E+03 -.918E+01 0.327E+02 -.160E+02 -.621E-02 -.460E-02 -.587E-02 -.830E+01 -.190E+03 -.104E+03 0.174E+02 0.222E+03 0.120E+03 -.918E+01 -.327E+02 -.160E+02 -.621E-02 0.460E-02 -.587E-02 0.830E+01 -.190E+03 0.104E+03 -.174E+02 0.222E+03 -.120E+03 0.918E+01 -.327E+02 0.160E+02 0.621E-02 0.460E-02 0.587E-02 0.239E+02 -.255E+02 -.207E+03 -.356E+02 0.286E+02 0.246E+03 0.118E+02 -.303E+01 -.383E+02 0.871E-02 -.160E-02 -.134E-02 -.239E+02 -.255E+02 0.207E+03 0.356E+02 0.286E+02 -.246E+03 -.118E+02 -.303E+01 0.383E+02 -.871E-02 -.160E-02 0.134E-02 -.239E+02 0.255E+02 0.207E+03 0.356E+02 -.286E+02 -.246E+03 -.118E+02 0.303E+01 0.383E+02 -.871E-02 0.160E-02 0.134E-02 0.239E+02 0.255E+02 -.207E+03 -.356E+02 -.286E+02 0.246E+03 0.118E+02 0.303E+01 -.383E+02 0.871E-02 0.160E-02 -.134E-02 -.245E+03 -.509E+02 -.910E+01 0.285E+03 0.581E+02 0.127E+02 -.403E+02 -.711E+01 -.357E+01 0.161E-01 -.121E-02 0.156E-02 0.245E+03 -.509E+02 0.910E+01 -.285E+03 0.581E+02 -.127E+02 0.403E+02 -.711E+01 0.357E+01 -.161E-01 -.121E-02 -.156E-02 0.245E+03 0.509E+02 0.910E+01 -.285E+03 -.581E+02 -.127E+02 0.403E+02 0.711E+01 0.357E+01 -.161E-01 0.121E-02 -.156E-02 -.245E+03 0.509E+02 -.910E+01 0.285E+03 -.581E+02 0.127E+02 -.403E+02 0.711E+01 -.357E+01 0.161E-01 0.121E-02 0.156E-02 -.278E+03 0.117E+02 0.110E+02 0.325E+03 -.129E+02 -.110E+02 -.472E+02 0.118E+01 0.478E-02 0.865E-02 -.385E-02 -.879E-03 0.278E+03 0.117E+02 -.110E+02 -.325E+03 -.129E+02 0.110E+02 0.472E+02 0.118E+01 -.478E-02 -.865E-02 -.385E-02 0.879E-03 0.278E+03 -.117E+02 -.110E+02 -.325E+03 0.129E+02 0.110E+02 0.472E+02 -.118E+01 -.478E-02 -.865E-02 0.385E-02 0.879E-03 -.278E+03 -.117E+02 0.110E+02 0.325E+03 0.129E+02 -.110E+02 -.472E+02 -.118E+01 0.478E-02 0.865E-02 0.385E-02 -.879E-03 0.127E+02 -.177E-05 -.108E+03 -.394E+02 -.240E-11 0.829E+02 0.268E+02 0.000E+00 0.253E+02 0.149E-01 -.327E-06 0.583E-02 -.127E+02 0.177E-05 0.108E+03 0.394E+02 0.318E-11 -.829E+02 -.268E+02 0.000E+00 -.253E+02 -.149E-01 0.327E-06 -.583E-02 0.552E+01 0.826E-05 -.109E+03 -.114E+02 -.224E-11 0.761E+02 0.591E+01 0.271E-19 0.329E+02 0.628E-03 0.975E-07 0.388E-02 -.552E+01 -.826E-05 0.109E+03 0.114E+02 0.153E-11 -.761E+02 -.591E+01 -.271E-19 -.329E+02 -.628E-03 -.975E-07 -.388E-02 0.222E+02 0.570E+02 -.884E+01 -.260E+02 -.232E+02 0.119E+01 0.374E+01 -.338E+02 0.767E+01 0.104E-04 0.157E-02 0.158E-02 -.222E+02 0.570E+02 0.884E+01 0.260E+02 -.232E+02 -.119E+01 -.374E+01 -.338E+02 -.767E+01 -.104E-04 0.157E-02 -.158E-02 -.222E+02 -.570E+02 0.884E+01 0.260E+02 0.232E+02 -.119E+01 -.374E+01 0.338E+02 -.767E+01 -.104E-04 -.157E-02 -.158E-02 0.222E+02 -.570E+02 -.884E+01 -.260E+02 0.232E+02 0.119E+01 0.374E+01 0.338E+02 0.767E+01 0.104E-04 -.157E-02 0.158E-02 0.173E+02 -.105E+03 0.163E+03 -.505E+02 0.969E+02 -.185E+03 0.332E+02 0.780E+01 0.223E+02 -.170E-02 -.904E-02 -.210E-02 -.173E+02 -.105E+03 -.163E+03 0.505E+02 0.969E+02 0.185E+03 -.332E+02 0.780E+01 -.223E+02 0.170E-02 -.904E-02 0.210E-02 -.173E+02 0.105E+03 -.163E+03 0.505E+02 -.969E+02 0.185E+03 -.332E+02 -.780E+01 -.223E+02 0.170E-02 0.904E-02 0.210E-02 0.173E+02 0.105E+03 0.163E+03 -.505E+02 -.969E+02 -.185E+03 0.332E+02 -.780E+01 0.223E+02 -.170E-02 0.904E-02 -.210E-02 -.125E+02 0.660E+02 0.109E+03 -.857E+01 -.363E+02 -.122E+03 0.211E+02 -.298E+02 0.126E+02 0.428E-02 -.615E-02 0.357E-02 0.125E+02 0.660E+02 -.109E+03 0.857E+01 -.363E+02 0.122E+03 -.211E+02 -.298E+02 -.126E+02 -.428E-02 -.615E-02 -.357E-02 0.125E+02 -.660E+02 -.109E+03 0.857E+01 0.363E+02 0.122E+03 -.211E+02 0.298E+02 -.126E+02 -.428E-02 0.615E-02 -.357E-02 -.125E+02 -.660E+02 0.109E+03 -.857E+01 0.363E+02 -.122E+03 0.211E+02 0.298E+02 0.126E+02 0.428E-02 0.615E-02 0.357E-02 -.228E+02 0.286E+02 -.308E+02 0.426E+02 -.586E+01 0.440E+02 -.198E+02 -.228E+02 -.132E+02 -.125E-02 -.695E-03 0.102E-03 0.228E+02 0.286E+02 0.308E+02 -.426E+02 -.586E+01 -.440E+02 0.198E+02 -.228E+02 0.132E+02 0.125E-02 -.696E-03 -.102E-03 0.228E+02 -.286E+02 0.308E+02 -.426E+02 0.586E+01 -.440E+02 0.198E+02 0.228E+02 0.132E+02 0.125E-02 0.695E-03 -.102E-03 -.228E+02 -.286E+02 -.308E+02 0.426E+02 0.586E+01 0.440E+02 -.198E+02 0.228E+02 -.132E+02 -.125E-02 0.696E-03 0.102E-03 0.344E+02 0.967E-05 -.579E+02 -.615E+02 -.185E-11 0.347E+02 0.270E+02 0.271E-19 0.233E+02 0.712E-02 -.773E-08 -.131E-03 -.344E+02 -.967E-05 0.579E+02 0.615E+02 0.214E-11 -.347E+02 -.270E+02 -.271E-19 -.233E+02 -.712E-02 0.773E-08 0.131E-03 -.728E+02 -.945E-06 -.706E+01 0.802E+02 0.293E-12 0.580E+01 -.754E+01 -.169E-20 0.136E+01 0.537E-03 0.117E-07 0.421E-03 0.728E+02 0.945E-06 0.706E+01 -.802E+02 -.145E-12 -.580E+01 0.754E+01 0.169E-20 -.136E+01 -.537E-03 -.117E-07 -.421E-03 0.598E+00 0.753E-06 -.964E+02 -.996E+00 -.295E-12 0.105E+03 0.317E+00 0.000E+00 -.823E+01 0.859E-03 0.135E-07 0.174E-03 -.598E+00 -.753E-06 0.964E+02 0.996E+00 0.423E-12 -.105E+03 -.317E+00 0.000E+00 0.823E+01 -.859E-03 -.135E-07 -.174E-03 -.532E+02 -.143E-06 -.341E+02 0.598E+02 -.296E-12 0.367E+02 -.672E+01 0.000E+00 -.250E+01 0.151E-02 0.121E-07 0.592E-03 0.532E+02 0.143E-06 0.341E+02 -.598E+02 0.191E-12 -.367E+02 0.672E+01 0.000E+00 0.250E+01 -.151E-02 -.121E-07 -.592E-03 0.453E+02 0.303E-05 -.925E+02 -.501E+02 -.320E-12 0.995E+02 0.475E+01 0.169E-20 -.695E+01 0.190E-03 -.487E-08 0.365E-03 -.453E+02 -.303E-05 0.925E+02 0.501E+02 0.184E-12 -.995E+02 -.475E+01 -.169E-20 0.695E+01 -.190E-03 0.487E-08 -.365E-03 -.352E+02 0.309E+02 -.475E+02 0.395E+02 -.332E+02 0.525E+02 -.434E+01 0.221E+01 -.501E+01 -.434E-03 0.190E-03 -.146E-03 0.352E+02 0.309E+02 0.475E+02 -.395E+02 -.332E+02 -.525E+02 0.434E+01 0.221E+01 0.501E+01 0.434E-03 0.190E-03 0.146E-03 0.352E+02 -.309E+02 0.475E+02 -.395E+02 0.332E+02 -.525E+02 0.434E+01 -.221E+01 0.501E+01 0.434E-03 -.190E-03 0.146E-03 -.352E+02 -.309E+02 -.475E+02 0.395E+02 0.332E+02 0.525E+02 -.434E+01 -.221E+01 -.501E+01 -.434E-03 -.190E-03 -.146E-03 0.424E+02 0.659E+02 0.212E+02 -.469E+02 -.720E+02 -.236E+02 0.443E+01 0.604E+01 0.236E+01 0.231E-03 -.944E-04 0.167E-03 -.424E+02 0.659E+02 -.212E+02 0.469E+02 -.720E+02 0.236E+02 -.443E+01 0.604E+01 -.236E+01 -.231E-03 -.945E-04 -.167E-03 -.424E+02 -.659E+02 -.212E+02 0.469E+02 0.720E+02 0.236E+02 -.443E+01 -.604E+01 -.236E+01 -.231E-03 0.944E-04 -.167E-03 0.424E+02 -.659E+02 0.212E+02 -.469E+02 0.720E+02 -.236E+02 0.443E+01 -.604E+01 0.236E+01 0.231E-03 0.945E-04 0.167E-03 -.656E+02 -.177E+02 0.404E+02 0.728E+02 0.175E+02 -.433E+02 -.722E+01 0.305E+00 0.275E+01 0.112E-02 -.696E-03 -.480E-04 0.656E+02 -.177E+02 -.404E+02 -.728E+02 0.175E+02 0.433E+02 0.722E+01 0.305E+00 -.275E+01 -.112E-02 -.696E-03 0.481E-04 0.656E+02 0.177E+02 -.404E+02 -.728E+02 -.175E+02 0.433E+02 0.722E+01 -.305E+00 -.275E+01 -.112E-02 0.696E-03 0.480E-04 -.656E+02 0.177E+02 0.404E+02 0.728E+02 -.175E+02 -.433E+02 -.722E+01 -.305E+00 0.275E+01 0.112E-02 0.696E-03 -.481E-04 -.112E+02 -.464E+02 -.243E+02 0.117E+02 0.502E+02 0.312E+02 -.504E+00 -.374E+01 -.692E+01 0.307E-03 -.833E-03 -.673E-04 0.112E+02 -.464E+02 0.243E+02 -.117E+02 0.502E+02 -.312E+02 0.504E+00 -.374E+01 0.692E+01 -.307E-03 -.833E-03 0.673E-04 0.112E+02 0.464E+02 0.243E+02 -.117E+02 -.502E+02 -.312E+02 0.504E+00 0.374E+01 0.692E+01 -.307E-03 0.833E-03 0.673E-04 -.112E+02 0.464E+02 -.243E+02 0.117E+02 -.502E+02 0.312E+02 -.504E+00 0.374E+01 -.692E+01 0.307E-03 0.833E-03 -.673E-04 -.626E+02 0.390E+02 0.454E+02 0.692E+02 -.418E+02 -.493E+02 -.657E+01 0.285E+01 0.390E+01 0.694E-03 -.687E-03 0.410E-03 0.626E+02 0.390E+02 -.454E+02 -.692E+02 -.418E+02 0.493E+02 0.657E+01 0.285E+01 -.390E+01 -.694E-03 -.687E-03 -.410E-03 0.626E+02 -.390E+02 -.454E+02 -.692E+02 0.418E+02 0.493E+02 0.657E+01 -.285E+01 -.390E+01 -.694E-03 0.687E-03 -.410E-03 -.626E+02 -.390E+02 0.454E+02 0.692E+02 0.418E+02 -.493E+02 -.657E+01 -.285E+01 0.390E+01 0.694E-03 0.687E-03 0.410E-03 0.792E+01 0.565E+02 -.259E+02 -.988E+01 -.619E+02 0.318E+02 0.199E+01 0.538E+01 -.588E+01 0.377E-03 -.320E-03 -.789E-04 -.792E+01 0.565E+02 0.259E+02 0.988E+01 -.619E+02 -.318E+02 -.199E+01 0.538E+01 0.588E+01 -.377E-03 -.320E-03 0.789E-04 -.792E+01 -.565E+02 0.259E+02 0.988E+01 0.619E+02 -.318E+02 -.199E+01 -.538E+01 0.588E+01 -.377E-03 0.320E-03 0.789E-04 0.792E+01 -.565E+02 -.259E+02 -.988E+01 0.619E+02 0.318E+02 0.199E+01 -.538E+01 -.588E+01 0.377E-03 0.320E-03 -.789E-04 -.633E+01 0.794E+02 -.274E+01 0.729E+01 -.871E+02 0.207E+01 -.978E+00 0.768E+01 0.651E+00 0.146E-03 -.218E-03 0.504E-04 0.633E+01 0.794E+02 0.274E+01 -.729E+01 -.871E+02 -.207E+01 0.978E+00 0.768E+01 -.651E+00 -.146E-03 -.218E-03 -.504E-04 0.633E+01 -.794E+02 0.274E+01 -.729E+01 0.871E+02 -.207E+01 0.978E+00 -.768E+01 -.651E+00 -.146E-03 0.218E-03 -.504E-04 -.633E+01 -.794E+02 -.274E+01 0.729E+01 0.871E+02 0.207E+01 -.978E+00 -.768E+01 0.651E+00 0.146E-03 0.218E-03 0.504E-04 0.429E+02 -.100E+02 0.198E+02 -.495E+02 0.116E+02 -.236E+02 0.661E+01 -.159E+01 0.378E+01 0.969E-03 -.486E-03 0.221E-03 -.429E+02 -.100E+02 -.198E+02 0.495E+02 0.116E+02 0.236E+02 -.661E+01 -.159E+01 -.378E+01 -.969E-03 -.487E-03 -.221E-03 -.429E+02 0.100E+02 -.198E+02 0.495E+02 -.116E+02 0.236E+02 -.661E+01 0.159E+01 -.378E+01 -.969E-03 0.486E-03 -.221E-03 0.429E+02 0.100E+02 0.198E+02 -.495E+02 -.116E+02 -.236E+02 0.661E+01 0.159E+01 0.378E+01 0.969E-03 0.487E-03 0.221E-03 -.582E+02 0.473E-05 0.126E+02 0.652E+02 -.586E-12 -.149E+02 -.705E+01 -.169E-20 0.227E+01 0.129E-02 0.190E-08 -.223E-03 0.582E+02 -.473E-05 -.126E+02 -.652E+02 0.634E-12 0.149E+02 0.705E+01 0.169E-20 -.227E+01 -.129E-02 -.190E-08 0.223E-03 0.154E+02 0.411E-06 -.804E+02 -.160E+02 0.183E-12 0.886E+02 0.614E+00 0.000E+00 -.812E+01 0.126E-02 0.130E-07 0.146E-03 -.154E+02 -.411E-06 0.804E+02 0.160E+02 0.618E-12 -.886E+02 -.614E+00 0.000E+00 0.812E+01 -.126E-02 -.130E-07 -.146E-03 ----------------------------------------------------------------------------------------------- -.575E-11 -.743E-10 0.302E-09 0.259E-12 -.297E-12 0.441E-12 0.115E-13 -.178E-14 -.107E-13 0.244E-10 0.328E-10 -.561E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26930 0.00000 3.88136 0.054699 0.000000 0.000225 5.51350 0.00000 5.42895 -0.054699 0.000000 -0.000225 2.91203 0.00000 8.69116 -0.002343 0.000000 -0.007579 15.87077 0.00000 0.61916 0.002343 0.000000 0.007579 22.75146 4.97285 7.78806 -0.012439 -0.004303 0.025113 15.70351 4.97285 1.35302 0.012439 -0.004303 -0.025113 5.86743 3.05904 1.43764 0.012439 0.004303 -0.025113 12.91538 3.05904 7.87268 -0.012439 0.004303 0.025113 9.39140 0.00000 4.65516 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.47336 4.01595 4.69747 0.000000 0.000000 -0.000000 14.30944 4.01595 4.61285 0.000000 0.000000 -0.000000 19.45422 4.00273 2.19184 0.003130 -0.001042 0.002504 19.00075 4.00273 6.94925 -0.003130 -0.001042 -0.002504 9.16467 4.02916 7.03386 -0.003130 0.001042 -0.002504 9.61814 4.02916 2.27645 0.003130 0.001042 0.002504 21.11726 5.29656 4.71056 -0.121403 0.029612 -0.011513 17.33772 5.29656 4.43052 0.121403 0.029612 0.011513 7.50163 2.73533 4.51514 0.121403 -0.029612 0.011513 11.28117 2.73533 4.79518 -0.121403 -0.029612 -0.011513 16.86145 2.71595 9.17956 0.061008 0.072882 -0.006402 21.59352 2.71595 -0.03848 -0.061008 0.072882 0.006402 11.75744 5.31594 0.04614 -0.061008 -0.072882 0.006402 7.02537 5.31594 9.26418 0.061008 -0.072882 -0.006402 3.91428 0.00000 2.49364 -0.028208 0.000000 -0.031582 14.86853 0.00000 6.81668 0.028208 0.000000 0.031582 2.12798 0.00000 5.55137 -0.000449 0.000000 0.017541 16.65482 0.00000 3.75894 0.000449 0.000000 -0.017541 23.14845 6.24750 1.11018 0.034709 -0.011453 0.004793 15.30652 6.24750 8.03090 -0.034709 -0.011453 -0.004793 5.47044 1.78439 8.11552 -0.034709 0.011453 -0.004793 13.31237 1.78439 1.19480 0.034709 0.011453 0.004793 20.21451 3.80153 8.55845 0.022364 -0.002245 0.006996 18.24046 3.80153 0.58263 -0.022364 -0.002245 -0.006996 8.40438 4.23036 0.66725 -0.022364 0.002245 -0.006996 10.37842 4.23036 8.64307 0.022364 0.002245 0.006996 20.71314 4.19378 3.82273 0.045956 0.029224 0.020354 17.74183 4.19378 5.31835 -0.045956 0.029224 -0.020354 7.90575 3.83811 5.40297 -0.045956 -0.029224 -0.020354 10.87706 3.83811 3.90735 0.045956 -0.029224 0.020354 20.54932 5.10188 6.06145 0.041902 -0.014777 0.014954 17.90566 5.10188 3.07964 -0.041902 -0.014777 -0.014954 8.06957 2.93001 3.16425 -0.041902 0.014777 -0.014954 10.71323 2.93001 6.14606 0.041902 0.014777 0.014954 20.65586 6.60917 4.13788 0.044844 -0.003524 0.009740 17.79911 6.60917 5.00320 -0.044844 -0.003524 -0.009740 7.96303 1.42272 5.08781 -0.044844 0.003524 -0.009740 10.81978 1.42272 4.22250 0.044844 0.003524 0.009740 20.18825 1.39393 8.94298 -0.008568 -0.039920 -0.049061 18.26673 1.39393 0.19810 0.008568 -0.039920 0.049061 8.43064 6.63796 0.28271 0.008568 0.039920 0.049061 10.35216 6.63796 9.02760 -0.008568 0.039920 -0.049061 21.08174 2.94895 1.34960 -0.019684 0.028254 -0.044098 17.37323 2.94895 7.79148 0.019684 0.028254 0.044098 7.53714 5.08295 7.87610 0.019684 -0.028254 0.044098 11.24566 5.08295 1.43421 -0.019684 -0.028254 -0.044098 22.60388 5.38729 4.80341 0.027712 -0.013375 0.028240 15.85109 5.38729 4.33767 -0.027712 -0.013375 -0.028240 6.01501 2.64460 4.42229 -0.027712 0.013375 -0.028240 12.76780 2.64460 4.88802 0.027712 0.013375 0.028240 3.39085 2.67445 0.12153 0.031985 -0.014992 -0.000048 15.39195 2.67445 9.18878 -0.031985 -0.014992 0.000048 25.22803 5.35744 9.10417 -0.031985 0.014992 0.000048 13.22694 5.35744 0.03692 0.031985 0.014992 -0.000048 0.82419 0.00000 2.11265 0.097809 0.000000 -0.078362 17.95861 0.00000 7.19767 -0.097809 0.000000 0.078362 9.90938 0.00000 6.63127 0.038736 0.000000 -0.054062 8.87342 0.00000 2.67905 -0.038736 0.000000 0.054062 3.55535 2.79113 6.10819 -0.029916 -0.047640 -0.018393 15.22745 2.79113 3.20212 0.029916 -0.047640 0.018393 25.06354 5.24077 3.11751 0.029916 0.047640 0.018393 13.39143 5.24077 6.02357 -0.029916 0.047640 -0.018393 20.16246 5.82934 1.50149 -0.020842 -0.039633 0.019799 18.29251 5.82934 7.63959 0.020842 -0.039633 -0.019799 8.45643 2.20256 7.72421 0.020842 0.039633 -0.019799 10.32638 2.20256 1.58611 -0.020842 0.039633 0.019799 19.52739 2.15886 6.15412 -0.003882 -0.062760 0.021110 18.92759 2.15886 2.98697 0.003882 -0.062760 -0.021110 9.09150 5.87303 3.07158 0.003882 0.062760 -0.021110 9.69130 5.87303 6.23873 -0.003882 0.062760 0.021110 3.57094 2.97791 3.19158 -0.027379 0.020191 -0.018917 15.21187 2.97791 6.11873 0.027379 0.020191 0.018917 25.04795 5.05398 6.03412 0.027379 -0.020191 0.018917 13.40702 5.05398 3.10697 -0.027379 -0.020191 -0.018917 12.12934 0.00000 7.91400 0.018136 0.000000 0.026271 6.65347 0.00000 1.39632 -0.018136 0.000000 -0.026271 1.80512 0.00000 1.94876 -0.174377 0.000000 0.046106 16.97768 0.00000 7.36155 0.174377 0.000000 -0.046106 0.79025 0.00000 3.09127 -0.090467 0.000000 0.015180 17.99256 0.00000 6.21905 0.090467 0.000000 -0.015180 10.84435 0.00000 6.99543 -0.065187 0.000000 0.036152 7.93845 0.00000 2.31489 0.065187 0.000000 -0.036152 9.36377 0.00000 7.43598 -0.087087 0.000000 -0.043743 9.41904 0.00000 1.87433 0.087087 0.000000 0.043743 4.17447 2.44762 6.82498 0.015048 0.001464 -0.030503 14.60834 2.44762 2.48534 -0.015048 0.001464 0.030503 24.44442 5.58427 2.40072 -0.015048 -0.001464 0.030503 14.01055 5.58427 6.74036 0.015048 -0.001464 -0.030503 3.01129 2.01892 5.82276 0.027168 -0.007278 0.006042 15.77151 2.01892 3.48756 -0.027168 -0.007278 -0.006042 25.60760 6.01297 3.40294 -0.027168 0.007278 -0.006042 12.84737 6.01297 5.73814 0.027168 0.007278 0.006042 21.09651 5.79454 1.17306 -0.026836 0.012726 -0.054463 17.35847 5.79454 7.96802 0.026836 0.012726 0.054463 7.52238 2.23735 8.05264 0.026836 -0.012726 0.054463 11.26042 2.23735 1.25768 -0.026836 -0.012726 -0.054463 20.24886 6.29455 2.36853 0.033739 0.010110 -0.019018 18.20611 6.29455 6.77255 -0.033739 0.010110 0.019018 8.37003 1.73734 6.85716 -0.033739 -0.010110 0.019018 10.41277 1.73734 2.45315 0.033739 -0.010110 -0.019018 20.32371 1.80715 5.70432 -0.043743 0.064320 -0.016352 18.13126 1.80715 3.43676 0.043743 0.064320 0.016352 8.29518 6.22474 3.52138 0.043743 -0.064320 0.016352 10.48762 6.22474 5.78894 -0.043743 -0.064320 -0.016352 19.31154 1.50337 6.84929 0.013016 0.069515 -0.003395 19.14344 1.50337 2.29179 -0.013016 0.069515 0.003395 9.30735 6.52852 2.37641 -0.013016 -0.069515 0.003395 9.47545 6.52852 6.93390 0.013016 -0.069515 -0.003395 3.68729 2.00075 3.10263 0.005158 -0.008036 -0.005359 15.09551 2.00075 6.20768 -0.005158 -0.008036 0.005359 24.93160 6.03114 6.12306 -0.005158 0.008036 0.005359 13.52338 6.03114 3.01802 0.005158 0.008036 -0.005359 22.39931 3.16632 2.53639 0.025682 0.002932 0.026039 16.05566 3.16632 6.60469 -0.025682 0.002932 -0.026039 6.21958 4.86557 6.68930 -0.025682 -0.002932 -0.026039 12.56322 4.86557 2.62101 0.025682 -0.002932 0.026039 13.08338 0.00000 7.63693 0.012363 0.000000 0.012137 5.69942 0.00000 1.67338 -0.012363 0.000000 -0.012137 12.08029 0.00000 8.89360 0.019917 0.000000 0.010252 6.70251 0.00000 0.41672 -0.019917 0.000000 -0.010252 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6000245187 eV energy without entropy= -688.6000245187 energy(sigma->0) = -688.60002452 d Force = 0.6802782E-04[ 0.206E-04, 0.115E-03] d Energy = 0.4548552E-04 0.225E-04 d Force =-0.7991309E-01[-0.800E-01,-0.798E-01] d Ewald =-0.2472590E+00 0.167E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5290448E-03 (-0.2589623E+00) number of electron 560.0000026 magnetization augmentation part 35.1364242 magnetization free energy = -0.676072828950E+03 energy without entropy= -0.676072828950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.4771235E-02 (-0.5681931E-02) number of electron 560.0000026 magnetization augmentation part 35.1384115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0503 1.0503 free energy = -0.676077600184E+03 energy without entropy= -0.676077600184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4270886E-03 (-0.1164225E-03) number of electron 560.0000026 magnetization augmentation part 35.1409849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5408 1.0239 2.0577 free energy = -0.676077173096E+03 energy without entropy= -0.676077173096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2401490E-04 (-0.9165080E-04) number of electron 560.0000026 magnetization augmentation part 35.1413579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4801 2.3529 1.0437 1.0437 free energy = -0.676077149081E+03 energy without entropy= -0.676077149081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3852743E-05 (-0.1506187E-04) number of electron 560.0000026 magnetization augmentation part 35.1406924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3804 2.4507 1.1346 1.1346 0.8016 free energy = -0.676077145228E+03 energy without entropy= -0.676077145228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1334629E-05 (-0.2695264E-05) number of electron 560.0000026 magnetization augmentation part 35.1406924 magnetization free energy = -0.676077146563E+03 energy without entropy= -0.676077146563E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3475 2 -35.3475 3 -35.0871 4 -35.0871 5 -34.8729 6 -34.8729 7 -34.8729 8 -34.8729 9 -38.8823 10 -39.4557 11 -38.8582 12 -38.8582 13 -38.8268 14 -38.8268 15 -38.8268 16 -38.8268 17 -94.9662 18 -94.9662 19 -94.9662 20 -94.9662 21 -94.7458 22 -94.7458 23 -94.7458 24 -94.7458 25 -93.8375 26 -93.8375 27 -93.5284 28 -93.5284 29 -93.1738 30 -93.1738 31 -93.1738 32 -93.1738 33 -74.3065 34 -74.3065 35 -74.3065 36 -74.3065 37 -74.4328 38 -74.4328 39 -74.4328 40 -74.4328 41 -74.4824 42 -74.4824 43 -74.4824 44 -74.4824 45 -74.6464 46 -74.6464 47 -74.6464 48 -74.6464 49 -74.4802 50 -74.4802 51 -74.4802 52 -74.4802 53 -74.4006 54 -74.4006 55 -74.4006 56 -74.4006 57 -74.5665 58 -74.5665 59 -74.5665 60 -74.5665 61 -74.0728 62 -74.0728 63 -74.0728 64 -74.0728 65 -75.4879 66 -75.4879 67 -74.6956 68 -74.6956 69 -75.0768 70 -75.0768 71 -75.0768 72 -75.0768 73 -74.5879 74 -74.5879 75 -74.5879 76 -74.5879 77 -75.0583 78 -75.0582 79 -75.0583 80 -75.0582 81 -74.9300 82 -74.9300 83 -74.9300 84 -74.9300 85 -74.9305 86 -74.9305 87 -38.7850 88 -38.7850 89 -39.2324 90 -39.2324 91 -37.7882 92 -37.7882 93 -38.7756 94 -38.7756 95 -38.1590 96 -38.1590 97 -38.1590 98 -38.1590 99 -38.6830 100 -38.6830 101 -38.6830 102 -38.6830 103 -37.9763 104 -37.9763 105 -37.9763 106 -37.9763 107 -38.2492 108 -38.2493 109 -38.2492 110 -38.2493 111 -38.6918 112 -38.6918 113 -38.6918 114 -38.6918 115 -38.7545 116 -38.7546 117 -38.7545 118 -38.7546 119 -38.4791 120 -38.4791 121 -38.4791 122 -38.4791 123 -38.1514 124 -38.1514 125 -38.1514 126 -38.1514 127 -38.3976 128 -38.3976 129 -38.5899 130 -38.5899 E-fermi : -0.1632 XC(G=0): -8.6364 alpha+bet : -7.8730 Fermi energy: -0.1632072146 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0706 2.00000 2 -28.0706 2.00000 3 -27.8230 2.00000 4 -27.8230 2.00000 5 -27.6073 2.00000 6 -27.6072 2.00000 7 -27.6010 2.00000 8 -27.6009 2.00000 9 -23.4478 2.00000 10 -23.4387 2.00000 11 -23.3798 2.00000 12 -23.3771 2.00000 13 -23.1720 2.00000 14 -23.1634 2.00000 15 -23.1076 2.00000 16 -23.1009 2.00000 17 -20.2090 2.00000 18 -20.1936 2.00000 19 -19.8102 2.00000 20 -19.7914 2.00000 21 -19.7881 2.00000 22 -19.7858 2.00000 23 -19.7849 2.00000 24 -19.7589 2.00000 25 -19.7176 2.00000 26 -19.7080 2.00000 27 -19.6862 2.00000 28 -19.6817 2.00000 29 -19.6172 2.00000 30 -19.6134 2.00000 31 -19.5573 2.00000 32 -19.5504 2.00000 33 -19.4928 2.00000 34 -19.4755 2.00000 35 -19.4558 2.00000 36 -19.4093 2.00000 37 -19.2796 2.00000 38 -19.2449 2.00000 39 -19.2010 2.00000 40 -19.1997 2.00000 41 -19.1935 2.00000 42 -19.1865 2.00000 43 -19.1508 2.00000 44 -19.1406 2.00000 45 -19.1374 2.00000 46 -19.1224 2.00000 47 -19.0862 2.00000 48 -19.0723 2.00000 49 -19.0448 2.00000 50 -19.0283 2.00000 51 -19.0001 2.00000 52 -18.9828 2.00000 53 -18.9644 2.00000 54 -18.9442 2.00000 55 -18.9264 2.00000 56 -18.9057 2.00000 57 -18.8895 2.00000 58 -18.8874 2.00000 59 -18.8751 2.00000 60 -18.8534 2.00000 61 -18.8148 2.00000 62 -18.7948 2.00000 63 -13.5195 2.00000 64 -13.5179 2.00000 65 -13.0741 2.00000 66 -13.0738 2.00000 67 -12.9421 2.00000 68 -12.9399 2.00000 69 -12.8082 2.00000 70 -12.8061 2.00000 71 -11.5969 2.00000 72 -11.5967 2.00000 73 -11.5673 2.00000 74 -11.5653 2.00000 75 -11.5459 2.00000 76 -11.5458 2.00000 77 -11.3655 2.00000 78 -11.3651 2.00000 79 -11.3203 2.00000 80 -11.3167 2.00000 81 -11.3090 2.00000 82 -11.3078 2.00000 83 -11.1939 2.00000 84 -11.1858 2.00000 85 -11.1569 2.00000 86 -11.1495 2.00000 87 -11.1245 2.00000 88 -11.1221 2.00000 89 -11.1048 2.00000 90 -11.1032 2.00000 91 -11.1012 2.00000 92 -11.1008 2.00000 93 -11.0874 2.00000 94 -11.0873 2.00000 95 -9.4781 2.00000 96 -9.2982 2.00000 97 -9.2543 2.00000 98 -9.1676 2.00000 99 -9.0740 2.00000 100 -8.8792 2.00000 101 -8.8529 2.00000 102 -8.7095 2.00000 103 -8.0843 2.00000 104 -8.0359 2.00000 105 -7.7684 2.00000 106 -7.7157 2.00000 107 -7.6789 2.00000 108 -7.6612 2.00000 109 -7.6611 2.00000 110 -7.6250 2.00000 111 -7.6011 2.00000 112 -7.5374 2.00000 113 -7.5309 2.00000 114 -7.5084 2.00000 115 -7.4936 2.00000 116 -7.4756 2.00000 117 -7.4421 2.00000 118 -7.3893 2.00000 119 -7.3409 2.00000 120 -7.3327 2.00000 121 -7.2392 2.00000 122 -7.1885 2.00000 123 -7.0842 2.00000 124 -7.0076 2.00000 125 -6.9988 2.00000 126 -6.9577 2.00000 127 -6.9417 2.00000 128 -6.8776 2.00000 129 -6.8143 2.00000 130 -6.7395 2.00000 131 -6.6284 2.00000 132 -6.6256 2.00000 133 -6.6177 2.00000 134 -6.5965 2.00000 135 -6.5252 2.00000 136 -6.4955 2.00000 137 -6.4378 2.00000 138 -6.3924 2.00000 139 -6.3558 2.00000 140 -6.2645 2.00000 141 -6.2420 2.00000 142 -6.2067 2.00000 143 -6.1205 2.00000 144 -6.1102 2.00000 145 -6.0024 2.00000 146 -5.9787 2.00000 147 -5.7971 2.00000 148 -5.7536 2.00000 149 -5.3785 2.00000 150 -5.3183 2.00000 151 -5.2822 2.00000 152 -5.2479 2.00000 153 -5.2473 2.00000 154 -5.1878 2.00000 155 -4.9657 2.00000 156 -4.8803 2.00000 157 -4.8642 2.00000 158 -4.6874 2.00000 159 -4.6695 2.00000 160 -4.6311 2.00000 161 -4.5739 2.00000 162 -4.4363 2.00000 163 -4.4348 2.00000 164 -4.4075 2.00000 165 -4.2701 2.00000 166 -4.2586 2.00000 167 -4.0745 2.00000 168 -4.0534 2.00000 169 -3.7763 2.00000 170 -3.6574 2.00000 171 -3.6496 2.00000 172 -3.6458 2.00000 173 -3.5462 2.00000 174 -3.5191 2.00000 175 -3.5153 2.00000 176 -3.4862 2.00000 177 -3.4704 2.00000 178 -3.4420 2.00000 179 -3.4153 2.00000 180 -3.3913 2.00000 181 -3.3883 2.00000 182 -3.3308 2.00000 183 -3.2926 2.00000 184 -3.2594 2.00000 185 -3.2467 2.00000 186 -3.2458 2.00000 187 -3.1947 2.00000 188 -3.1435 2.00000 189 -3.1116 2.00000 190 -3.0954 2.00000 191 -3.0465 2.00000 192 -3.0233 2.00000 193 -2.9834 2.00000 194 -2.9708 2.00000 195 -2.9599 2.00000 196 -2.8919 2.00000 197 -2.8649 2.00000 198 -2.8604 2.00000 199 -2.8130 2.00000 200 -2.7847 2.00000 201 -2.7533 2.00000 202 -2.6840 2.00000 203 -2.6303 2.00000 204 -2.6118 2.00000 205 -2.6022 2.00000 206 -2.5766 2.00000 207 -2.5489 2.00000 208 -2.5130 2.00000 209 -2.4495 2.00000 210 -2.4058 2.00000 211 -2.3779 2.00000 212 -2.3250 2.00000 213 -2.3140 2.00000 214 -2.2602 2.00000 215 -2.1471 2.00000 216 -2.1291 2.00000 217 -2.0634 2.00000 218 -2.0441 2.00000 219 -2.0241 2.00000 220 -1.9418 2.00000 221 -1.8858 2.00000 222 -1.8856 2.00000 223 -1.8081 2.00000 224 -1.8068 2.00000 225 -1.8066 2.00000 226 -1.7958 2.00000 227 -1.7634 2.00000 228 -1.7363 2.00000 229 -1.6835 2.00000 230 -1.6559 2.00000 231 -1.6142 2.00000 232 -1.6104 2.00000 233 -1.5727 2.00000 234 -1.5543 2.00000 235 -1.5027 2.00000 236 -1.4998 2.00000 237 -1.3724 2.00000 238 -1.3688 2.00000 239 -1.3568 2.00000 240 -1.3294 2.00000 241 -1.2568 2.00000 242 -1.2502 2.00000 243 -1.2498 2.00000 244 -1.2474 2.00000 245 -1.2170 2.00000 246 -1.1584 2.00000 247 -1.1540 2.00000 248 -1.1445 2.00000 249 -1.1128 2.00000 250 -1.0884 2.00000 251 -1.0820 2.00000 252 -1.0201 2.00000 253 -1.0123 2.00000 254 -1.0033 2.00000 255 -0.9885 2.00000 256 -0.9779 2.00000 257 -0.9684 2.00000 258 -0.9485 2.00000 259 -0.9184 2.00000 260 -0.9154 2.00000 261 -0.8964 2.00000 262 -0.8919 2.00000 263 -0.8740 2.00000 264 -0.8492 2.00000 265 -0.8355 2.00000 266 -0.8313 2.00000 267 -0.8259 2.00000 268 -0.8069 2.00000 269 -0.7956 2.00000 270 -0.7671 2.00000 271 -0.7336 2.00000 272 -0.7212 2.00000 273 -0.7099 2.00000 274 -0.6944 2.00000 275 -0.6103 2.00000 276 -0.6017 2.00000 277 -0.5928 2.00000 278 -0.5901 2.00000 279 -0.4399 2.00000 280 -0.4184 2.00000 281 4.5979 0.00000 282 5.7390 0.00000 283 5.8592 0.00000 284 6.2845 0.00000 285 6.5038 0.00000 286 6.5069 0.00000 287 6.5330 0.00000 288 6.7013 0.00000 289 6.7447 0.00000 290 6.8156 0.00000 291 7.0306 0.00000 292 7.0609 0.00000 293 7.0766 0.00000 294 7.1594 0.00000 295 7.2491 0.00000 296 7.2599 0.00000 297 7.3660 0.00000 298 7.4157 0.00000 299 7.4371 0.00000 300 7.5403 0.00000 301 7.6647 0.00000 302 7.6911 0.00000 303 7.6974 0.00000 304 7.7205 0.00000 305 7.8103 0.00000 306 7.8263 0.00000 307 7.8478 0.00000 308 7.8532 0.00000 309 7.8813 0.00000 310 7.9842 0.00000 311 7.9854 0.00000 312 8.0001 0.00000 313 8.0075 0.00000 314 8.1053 0.00000 315 8.1222 0.00000 316 8.1588 0.00000 317 8.1815 0.00000 318 8.1841 0.00000 319 8.2087 0.00000 320 8.2449 0.00000 321 8.2633 0.00000 322 8.2746 0.00000 323 8.2922 0.00000 324 8.3473 0.00000 325 8.4184 0.00000 326 8.4447 0.00000 327 8.5328 0.00000 328 8.5402 0.00000 329 8.5552 0.00000 330 8.6111 0.00000 331 8.6356 0.00000 332 8.6539 0.00000 333 8.6642 0.00000 334 8.6879 0.00000 335 8.7472 0.00000 336 8.7618 0.00000 337 8.7728 0.00000 338 8.7886 0.00000 339 8.8122 0.00000 340 8.8129 0.00000 341 8.8913 0.00000 342 8.9030 0.00000 343 8.9061 0.00000 344 9.0143 0.00000 345 9.0244 0.00000 346 9.0345 0.00000 347 9.0370 0.00000 348 9.0557 0.00000 349 9.0892 0.00000 350 9.1757 0.00000 351 9.1895 0.00000 352 9.2161 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0706 2.00000 2 -28.0706 2.00000 3 -27.8230 2.00000 4 -27.8230 2.00000 5 -27.6072 2.00000 6 -27.6072 2.00000 7 -27.6009 2.00000 8 -27.6009 2.00000 9 -23.4470 2.00000 10 -23.4396 2.00000 11 -23.3806 2.00000 12 -23.3762 2.00000 13 -23.1725 2.00000 14 -23.1630 2.00000 15 -23.1070 2.00000 16 -23.1015 2.00000 17 -20.2090 2.00000 18 -20.1935 2.00000 19 -19.8075 2.00000 20 -19.7939 2.00000 21 -19.7895 2.00000 22 -19.7870 2.00000 23 -19.7833 2.00000 24 -19.7570 2.00000 25 -19.7212 2.00000 26 -19.7039 2.00000 27 -19.6852 2.00000 28 -19.6832 2.00000 29 -19.6170 2.00000 30 -19.6159 2.00000 31 -19.5539 2.00000 32 -19.5532 2.00000 33 -19.4926 2.00000 34 -19.4762 2.00000 35 -19.4544 2.00000 36 -19.4099 2.00000 37 -19.2741 2.00000 38 -19.2503 2.00000 39 -19.2028 2.00000 40 -19.1974 2.00000 41 -19.1944 2.00000 42 -19.1874 2.00000 43 -19.1520 2.00000 44 -19.1428 2.00000 45 -19.1341 2.00000 46 -19.1162 2.00000 47 -19.0920 2.00000 48 -19.0775 2.00000 49 -19.0372 2.00000 50 -19.0223 2.00000 51 -19.0058 2.00000 52 -18.9844 2.00000 53 -18.9644 2.00000 54 -18.9431 2.00000 55 -18.9280 2.00000 56 -18.9053 2.00000 57 -18.8882 2.00000 58 -18.8881 2.00000 59 -18.8745 2.00000 60 -18.8539 2.00000 61 -18.8152 2.00000 62 -18.7946 2.00000 63 -13.5188 2.00000 64 -13.5186 2.00000 65 -13.0743 2.00000 66 -13.0737 2.00000 67 -12.9413 2.00000 68 -12.9407 2.00000 69 -12.8073 2.00000 70 -12.8068 2.00000 71 -11.5972 2.00000 72 -11.5966 2.00000 73 -11.5667 2.00000 74 -11.5659 2.00000 75 -11.5459 2.00000 76 -11.5458 2.00000 77 -11.3653 2.00000 78 -11.3653 2.00000 79 -11.3193 2.00000 80 -11.3183 2.00000 81 -11.3087 2.00000 82 -11.3080 2.00000 83 -11.1903 2.00000 84 -11.1900 2.00000 85 -11.1528 2.00000 86 -11.1528 2.00000 87 -11.1233 2.00000 88 -11.1233 2.00000 89 -11.1044 2.00000 90 -11.1038 2.00000 91 -11.1013 2.00000 92 -11.1010 2.00000 93 -11.0874 2.00000 94 -11.0873 2.00000 95 -9.4506 2.00000 96 -9.3695 2.00000 97 -9.2266 2.00000 98 -9.1347 2.00000 99 -9.0613 2.00000 100 -8.9282 2.00000 101 -8.8294 2.00000 102 -8.7172 2.00000 103 -8.0839 2.00000 104 -8.0371 2.00000 105 -7.7591 2.00000 106 -7.7287 2.00000 107 -7.6697 2.00000 108 -7.6683 2.00000 109 -7.6611 2.00000 110 -7.6318 2.00000 111 -7.5736 2.00000 112 -7.5681 2.00000 113 -7.5185 2.00000 114 -7.5152 2.00000 115 -7.4698 2.00000 116 -7.4647 2.00000 117 -7.4141 2.00000 118 -7.4022 2.00000 119 -7.3645 2.00000 120 -7.3326 2.00000 121 -7.1859 2.00000 122 -7.1600 2.00000 123 -7.1233 2.00000 124 -7.0967 2.00000 125 -7.0247 2.00000 126 -7.0010 2.00000 127 -6.9307 2.00000 128 -6.8596 2.00000 129 -6.7303 2.00000 130 -6.7224 2.00000 131 -6.6757 2.00000 132 -6.6494 2.00000 133 -6.5843 2.00000 134 -6.5429 2.00000 135 -6.5261 2.00000 136 -6.4953 2.00000 137 -6.4652 2.00000 138 -6.4273 2.00000 139 -6.3308 2.00000 140 -6.2882 2.00000 141 -6.2302 2.00000 142 -6.2085 2.00000 143 -6.1142 2.00000 144 -6.1124 2.00000 145 -6.0062 2.00000 146 -5.9720 2.00000 147 -5.7917 2.00000 148 -5.7606 2.00000 149 -5.3624 2.00000 150 -5.3324 2.00000 151 -5.2767 2.00000 152 -5.2550 2.00000 153 -5.2509 2.00000 154 -5.1963 2.00000 155 -4.9270 2.00000 156 -4.9168 2.00000 157 -4.8013 2.00000 158 -4.7515 2.00000 159 -4.6530 2.00000 160 -4.6455 2.00000 161 -4.5255 2.00000 162 -4.4627 2.00000 163 -4.4347 2.00000 164 -4.4161 2.00000 165 -4.2767 2.00000 166 -4.2586 2.00000 167 -4.0806 2.00000 168 -4.0471 2.00000 169 -3.7933 2.00000 170 -3.6719 2.00000 171 -3.6283 2.00000 172 -3.6271 2.00000 173 -3.5517 2.00000 174 -3.5306 2.00000 175 -3.5045 2.00000 176 -3.5043 2.00000 177 -3.4717 2.00000 178 -3.4618 2.00000 179 -3.4276 2.00000 180 -3.4054 2.00000 181 -3.3696 2.00000 182 -3.3352 2.00000 183 -3.2720 2.00000 184 -3.2637 2.00000 185 -3.2305 2.00000 186 -3.2178 2.00000 187 -3.1890 2.00000 188 -3.1383 2.00000 189 -3.1242 2.00000 190 -3.1063 2.00000 191 -3.0399 2.00000 192 -3.0126 2.00000 193 -2.9851 2.00000 194 -2.9566 2.00000 195 -2.9488 2.00000 196 -2.9266 2.00000 197 -2.8876 2.00000 198 -2.8717 2.00000 199 -2.8293 2.00000 200 -2.7661 2.00000 201 -2.7163 2.00000 202 -2.6901 2.00000 203 -2.6164 2.00000 204 -2.6147 2.00000 205 -2.5949 2.00000 206 -2.5846 2.00000 207 -2.5331 2.00000 208 -2.5186 2.00000 209 -2.4489 2.00000 210 -2.4164 2.00000 211 -2.3558 2.00000 212 -2.3524 2.00000 213 -2.2852 2.00000 214 -2.2770 2.00000 215 -2.1351 2.00000 216 -2.1189 2.00000 217 -2.0794 2.00000 218 -2.0678 2.00000 219 -2.0122 2.00000 220 -1.9618 2.00000 221 -1.9045 2.00000 222 -1.8983 2.00000 223 -1.8338 2.00000 224 -1.8169 2.00000 225 -1.7706 2.00000 226 -1.7537 2.00000 227 -1.7528 2.00000 228 -1.7019 2.00000 229 -1.6887 2.00000 230 -1.6787 2.00000 231 -1.6449 2.00000 232 -1.5967 2.00000 233 -1.5740 2.00000 234 -1.5290 2.00000 235 -1.5173 2.00000 236 -1.4921 2.00000 237 -1.3872 2.00000 238 -1.3511 2.00000 239 -1.3397 2.00000 240 -1.3236 2.00000 241 -1.2726 2.00000 242 -1.2651 2.00000 243 -1.2618 2.00000 244 -1.2553 2.00000 245 -1.2160 2.00000 246 -1.1619 2.00000 247 -1.1490 2.00000 248 -1.1340 2.00000 249 -1.1031 2.00000 250 -1.0910 2.00000 251 -1.0625 2.00000 252 -1.0587 2.00000 253 -1.0363 2.00000 254 -1.0231 2.00000 255 -0.9795 2.00000 256 -0.9648 2.00000 257 -0.9539 2.00000 258 -0.9413 2.00000 259 -0.9253 2.00000 260 -0.9028 2.00000 261 -0.8942 2.00000 262 -0.8857 2.00000 263 -0.8679 2.00000 264 -0.8499 2.00000 265 -0.8392 2.00000 266 -0.8182 2.00000 267 -0.8169 2.00000 268 -0.8095 2.00000 269 -0.7827 2.00000 270 -0.7713 2.00000 271 -0.7504 2.00000 272 -0.7490 2.00000 273 -0.7144 2.00000 274 -0.6934 2.00000 275 -0.6411 2.00000 276 -0.6042 2.00000 277 -0.5967 2.00000 278 -0.5345 2.00000 279 -0.4456 2.00000 280 -0.4327 2.00000 281 4.9055 0.00000 282 5.1698 0.00000 283 6.0253 0.00000 284 6.1845 0.00000 285 6.3949 0.00000 286 6.5652 0.00000 287 6.5784 0.00000 288 6.6542 0.00000 289 6.8739 0.00000 290 6.8877 0.00000 291 7.0570 0.00000 292 7.0777 0.00000 293 7.2145 0.00000 294 7.2481 0.00000 295 7.2688 0.00000 296 7.3270 0.00000 297 7.3668 0.00000 298 7.4485 0.00000 299 7.4572 0.00000 300 7.5202 0.00000 301 7.6143 0.00000 302 7.6448 0.00000 303 7.6687 0.00000 304 7.6971 0.00000 305 7.7329 0.00000 306 7.7833 0.00000 307 7.8517 0.00000 308 7.8861 0.00000 309 7.9239 0.00000 310 7.9611 0.00000 311 7.9641 0.00000 312 7.9905 0.00000 313 8.0020 0.00000 314 8.0608 0.00000 315 8.0765 0.00000 316 8.1392 0.00000 317 8.1522 0.00000 318 8.1703 0.00000 319 8.2141 0.00000 320 8.2310 0.00000 321 8.2892 0.00000 322 8.2933 0.00000 323 8.3782 0.00000 324 8.3805 0.00000 325 8.3965 0.00000 326 8.4417 0.00000 327 8.4589 0.00000 328 8.4810 0.00000 329 8.5423 0.00000 330 8.5523 0.00000 331 8.5721 0.00000 332 8.6213 0.00000 333 8.6563 0.00000 334 8.6636 0.00000 335 8.7360 0.00000 336 8.7393 0.00000 337 8.7633 0.00000 338 8.8054 0.00000 339 8.8539 0.00000 340 8.8786 0.00000 341 8.9165 0.00000 342 8.9241 0.00000 343 8.9782 0.00000 344 8.9869 0.00000 345 8.9977 0.00000 346 9.0070 0.00000 347 9.0832 0.00000 348 9.1171 0.00000 349 9.1593 0.00000 350 9.1638 0.00000 351 9.1728 0.00000 352 9.2048 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0706 2.00000 2 -28.0706 2.00000 3 -27.8230 2.00000 4 -27.8230 2.00000 5 -27.6073 2.00000 6 -27.6072 2.00000 7 -27.6010 2.00000 8 -27.6009 2.00000 9 -23.4462 2.00000 10 -23.4404 2.00000 11 -23.3815 2.00000 12 -23.3754 2.00000 13 -23.1730 2.00000 14 -23.1625 2.00000 15 -23.1066 2.00000 16 -23.1020 2.00000 17 -20.2091 2.00000 18 -20.1935 2.00000 19 -19.8000 2.00000 20 -19.7984 2.00000 21 -19.7941 2.00000 22 -19.7844 2.00000 23 -19.7803 2.00000 24 -19.7624 2.00000 25 -19.7246 2.00000 26 -19.6962 2.00000 27 -19.6872 2.00000 28 -19.6836 2.00000 29 -19.6222 2.00000 30 -19.6128 2.00000 31 -19.5537 2.00000 32 -19.5531 2.00000 33 -19.4922 2.00000 34 -19.4771 2.00000 35 -19.4536 2.00000 36 -19.4099 2.00000 37 -19.2679 2.00000 38 -19.2544 2.00000 39 -19.2109 2.00000 40 -19.1984 2.00000 41 -19.1900 2.00000 42 -19.1869 2.00000 43 -19.1484 2.00000 44 -19.1462 2.00000 45 -19.1298 2.00000 46 -19.1220 2.00000 47 -19.0981 2.00000 48 -19.0614 2.00000 49 -19.0434 2.00000 50 -19.0181 2.00000 51 -19.0118 2.00000 52 -18.9840 2.00000 53 -18.9648 2.00000 54 -18.9429 2.00000 55 -18.9274 2.00000 56 -18.9051 2.00000 57 -18.8894 2.00000 58 -18.8871 2.00000 59 -18.8741 2.00000 60 -18.8544 2.00000 61 -18.8158 2.00000 62 -18.7942 2.00000 63 -13.5193 2.00000 64 -13.5181 2.00000 65 -13.0747 2.00000 66 -13.0732 2.00000 67 -12.9415 2.00000 68 -12.9404 2.00000 69 -12.8085 2.00000 70 -12.8055 2.00000 71 -11.5974 2.00000 72 -11.5965 2.00000 73 -11.5664 2.00000 74 -11.5661 2.00000 75 -11.5460 2.00000 76 -11.5456 2.00000 77 -11.3655 2.00000 78 -11.3651 2.00000 79 -11.3193 2.00000 80 -11.3181 2.00000 81 -11.3089 2.00000 82 -11.3084 2.00000 83 -11.1942 2.00000 84 -11.1852 2.00000 85 -11.1563 2.00000 86 -11.1508 2.00000 87 -11.1249 2.00000 88 -11.1217 2.00000 89 -11.1053 2.00000 90 -11.1025 2.00000 91 -11.1017 2.00000 92 -11.1007 2.00000 93 -11.0875 2.00000 94 -11.0874 2.00000 95 -9.4810 2.00000 96 -9.2863 2.00000 97 -9.2374 2.00000 98 -9.1383 2.00000 99 -9.0995 2.00000 100 -8.9200 2.00000 101 -8.8977 2.00000 102 -8.6495 2.00000 103 -8.0835 2.00000 104 -8.0412 2.00000 105 -7.7504 2.00000 106 -7.7357 2.00000 107 -7.6862 2.00000 108 -7.6805 2.00000 109 -7.6346 2.00000 110 -7.6247 2.00000 111 -7.6221 2.00000 112 -7.5321 2.00000 113 -7.5240 2.00000 114 -7.5032 2.00000 115 -7.4540 2.00000 116 -7.4529 2.00000 117 -7.4499 2.00000 118 -7.3874 2.00000 119 -7.3555 2.00000 120 -7.3363 2.00000 121 -7.2237 2.00000 122 -7.1739 2.00000 123 -7.1246 2.00000 124 -7.0487 2.00000 125 -7.0285 2.00000 126 -6.9776 2.00000 127 -6.9432 2.00000 128 -6.8347 2.00000 129 -6.8326 2.00000 130 -6.7495 2.00000 131 -6.6175 2.00000 132 -6.6021 2.00000 133 -6.5870 2.00000 134 -6.5412 2.00000 135 -6.5132 2.00000 136 -6.4995 2.00000 137 -6.4641 2.00000 138 -6.4543 2.00000 139 -6.3533 2.00000 140 -6.2688 2.00000 141 -6.2326 2.00000 142 -6.2006 2.00000 143 -6.1228 2.00000 144 -6.1087 2.00000 145 -6.0131 2.00000 146 -5.9629 2.00000 147 -5.7862 2.00000 148 -5.7673 2.00000 149 -5.3781 2.00000 150 -5.2955 2.00000 151 -5.2883 2.00000 152 -5.2879 2.00000 153 -5.2199 2.00000 154 -5.2012 2.00000 155 -4.9512 2.00000 156 -4.8962 2.00000 157 -4.7860 2.00000 158 -4.7250 2.00000 159 -4.7133 2.00000 160 -4.6153 2.00000 161 -4.5167 2.00000 162 -4.5043 2.00000 163 -4.4304 2.00000 164 -4.3991 2.00000 165 -4.2827 2.00000 166 -4.2611 2.00000 167 -4.0784 2.00000 168 -4.0462 2.00000 169 -3.8062 2.00000 170 -3.6473 2.00000 171 -3.6396 2.00000 172 -3.6396 2.00000 173 -3.5464 2.00000 174 -3.5336 2.00000 175 -3.5097 2.00000 176 -3.4992 2.00000 177 -3.4712 2.00000 178 -3.4378 2.00000 179 -3.4286 2.00000 180 -3.4199 2.00000 181 -3.3861 2.00000 182 -3.3265 2.00000 183 -3.2704 2.00000 184 -3.2663 2.00000 185 -3.2421 2.00000 186 -3.2149 2.00000 187 -3.1616 2.00000 188 -3.1475 2.00000 189 -3.1442 2.00000 190 -3.0920 2.00000 191 -3.0404 2.00000 192 -3.0266 2.00000 193 -2.9750 2.00000 194 -2.9720 2.00000 195 -2.9235 2.00000 196 -2.9184 2.00000 197 -2.9081 2.00000 198 -2.8716 2.00000 199 -2.7796 2.00000 200 -2.7608 2.00000 201 -2.7245 2.00000 202 -2.6665 2.00000 203 -2.6261 2.00000 204 -2.6117 2.00000 205 -2.6023 2.00000 206 -2.6003 2.00000 207 -2.5634 2.00000 208 -2.4908 2.00000 209 -2.4459 2.00000 210 -2.4258 2.00000 211 -2.3962 2.00000 212 -2.3195 2.00000 213 -2.2809 2.00000 214 -2.2660 2.00000 215 -2.1554 2.00000 216 -2.1097 2.00000 217 -2.0669 2.00000 218 -2.0560 2.00000 219 -2.0396 2.00000 220 -1.9714 2.00000 221 -1.8898 2.00000 222 -1.8577 2.00000 223 -1.8446 2.00000 224 -1.8098 2.00000 225 -1.8070 2.00000 226 -1.7654 2.00000 227 -1.7473 2.00000 228 -1.7409 2.00000 229 -1.6935 2.00000 230 -1.6541 2.00000 231 -1.6446 2.00000 232 -1.5777 2.00000 233 -1.5762 2.00000 234 -1.5271 2.00000 235 -1.5227 2.00000 236 -1.4881 2.00000 237 -1.3929 2.00000 238 -1.3430 2.00000 239 -1.3378 2.00000 240 -1.3217 2.00000 241 -1.3119 2.00000 242 -1.2526 2.00000 243 -1.2512 2.00000 244 -1.2456 2.00000 245 -1.2415 2.00000 246 -1.1675 2.00000 247 -1.1453 2.00000 248 -1.1251 2.00000 249 -1.1120 2.00000 250 -1.0813 2.00000 251 -1.0577 2.00000 252 -1.0381 2.00000 253 -1.0229 2.00000 254 -1.0038 2.00000 255 -0.9854 2.00000 256 -0.9771 2.00000 257 -0.9705 2.00000 258 -0.9468 2.00000 259 -0.9118 2.00000 260 -0.8969 2.00000 261 -0.8929 2.00000 262 -0.8826 2.00000 263 -0.8820 2.00000 264 -0.8754 2.00000 265 -0.8521 2.00000 266 -0.8425 2.00000 267 -0.8010 2.00000 268 -0.7979 2.00000 269 -0.7828 2.00000 270 -0.7607 2.00000 271 -0.7502 2.00000 272 -0.7333 2.00000 273 -0.7268 2.00000 274 -0.6934 2.00000 275 -0.6399 2.00000 276 -0.6158 2.00000 277 -0.5953 2.00000 278 -0.5407 2.00000 279 -0.4382 2.00000 280 -0.4266 2.00000 281 5.0819 0.00000 282 5.3192 0.00000 283 5.4626 0.00000 284 6.0803 0.00000 285 6.3680 0.00000 286 6.5498 0.00000 287 6.7224 0.00000 288 6.8861 0.00000 289 6.8880 0.00000 290 6.9141 0.00000 291 7.0743 0.00000 292 7.1025 0.00000 293 7.2780 0.00000 294 7.3044 0.00000 295 7.3067 0.00000 296 7.3567 0.00000 297 7.3612 0.00000 298 7.4506 0.00000 299 7.4708 0.00000 300 7.4836 0.00000 301 7.5155 0.00000 302 7.6215 0.00000 303 7.6818 0.00000 304 7.7308 0.00000 305 7.7840 0.00000 306 7.8152 0.00000 307 7.8160 0.00000 308 7.8613 0.00000 309 7.9157 0.00000 310 7.9330 0.00000 311 7.9538 0.00000 312 7.9786 0.00000 313 7.9963 0.00000 314 8.0065 0.00000 315 8.1086 0.00000 316 8.1091 0.00000 317 8.1609 0.00000 318 8.1899 0.00000 319 8.2325 0.00000 320 8.2427 0.00000 321 8.2717 0.00000 322 8.3103 0.00000 323 8.3584 0.00000 324 8.3793 0.00000 325 8.4115 0.00000 326 8.4174 0.00000 327 8.4524 0.00000 328 8.5433 0.00000 329 8.5503 0.00000 330 8.5520 0.00000 331 8.5743 0.00000 332 8.6020 0.00000 333 8.6511 0.00000 334 8.6544 0.00000 335 8.7013 0.00000 336 8.7080 0.00000 337 8.7829 0.00000 338 8.7877 0.00000 339 8.8136 0.00000 340 8.8267 0.00000 341 8.8309 0.00000 342 8.8364 0.00000 343 8.9363 0.00000 344 8.9460 0.00000 345 8.9763 0.00000 346 9.0068 0.00000 347 9.0069 0.00000 348 9.1505 0.00000 349 9.1713 0.00000 350 9.1894 0.00000 351 9.2015 0.00000 352 9.2263 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0706 2.00000 2 -28.0706 2.00000 3 -27.8230 2.00000 4 -27.8230 2.00000 5 -27.6073 2.00000 6 -27.6072 2.00000 7 -27.6010 2.00000 8 -27.6009 2.00000 9 -23.4475 2.00000 10 -23.4384 2.00000 11 -23.3795 2.00000 12 -23.3770 2.00000 13 -23.1722 2.00000 14 -23.1638 2.00000 15 -23.1077 2.00000 16 -23.1010 2.00000 17 -20.2023 2.00000 18 -20.2006 2.00000 19 -19.8108 2.00000 20 -19.8049 2.00000 21 -19.7929 2.00000 22 -19.7882 2.00000 23 -19.7848 2.00000 24 -19.7388 2.00000 25 -19.7235 2.00000 26 -19.7028 2.00000 27 -19.6856 2.00000 28 -19.6681 2.00000 29 -19.6212 2.00000 30 -19.6140 2.00000 31 -19.5555 2.00000 32 -19.5508 2.00000 33 -19.4993 2.00000 34 -19.4733 2.00000 35 -19.4698 2.00000 36 -19.3951 2.00000 37 -19.2767 2.00000 38 -19.2436 2.00000 39 -19.2017 2.00000 40 -19.1996 2.00000 41 -19.1945 2.00000 42 -19.1862 2.00000 43 -19.1497 2.00000 44 -19.1413 2.00000 45 -19.1398 2.00000 46 -19.1018 2.00000 47 -19.0870 2.00000 48 -19.0711 2.00000 49 -19.0647 2.00000 50 -19.0162 2.00000 51 -19.0147 2.00000 52 -18.9807 2.00000 53 -18.9645 2.00000 54 -18.9424 2.00000 55 -18.9298 2.00000 56 -18.9071 2.00000 57 -18.8904 2.00000 58 -18.8890 2.00000 59 -18.8744 2.00000 60 -18.8524 2.00000 61 -18.8145 2.00000 62 -18.7946 2.00000 63 -13.5223 2.00000 64 -13.5214 2.00000 65 -13.0685 2.00000 66 -13.0676 2.00000 67 -12.9425 2.00000 68 -12.9397 2.00000 69 -12.8087 2.00000 70 -12.8049 2.00000 71 -11.5978 2.00000 72 -11.5969 2.00000 73 -11.5672 2.00000 74 -11.5659 2.00000 75 -11.5493 2.00000 76 -11.5487 2.00000 77 -11.3651 2.00000 78 -11.3648 2.00000 79 -11.3206 2.00000 80 -11.3169 2.00000 81 -11.3090 2.00000 82 -11.3077 2.00000 83 -11.1952 2.00000 84 -11.1867 2.00000 85 -11.1567 2.00000 86 -11.1492 2.00000 87 -11.1249 2.00000 88 -11.1219 2.00000 89 -11.1038 2.00000 90 -11.1033 2.00000 91 -11.1023 2.00000 92 -11.1007 2.00000 93 -11.0875 2.00000 94 -11.0862 2.00000 95 -9.4032 2.00000 96 -9.2478 2.00000 97 -9.2100 2.00000 98 -9.1834 2.00000 99 -9.0083 2.00000 100 -8.9731 2.00000 101 -8.9659 2.00000 102 -8.7790 2.00000 103 -8.0724 2.00000 104 -8.0507 2.00000 105 -7.7790 2.00000 106 -7.7532 2.00000 107 -7.6693 2.00000 108 -7.6647 2.00000 109 -7.6482 2.00000 110 -7.6391 2.00000 111 -7.5761 2.00000 112 -7.5492 2.00000 113 -7.5412 2.00000 114 -7.5072 2.00000 115 -7.4615 2.00000 116 -7.4474 2.00000 117 -7.4421 2.00000 118 -7.4142 2.00000 119 -7.4045 2.00000 120 -7.2694 2.00000 121 -7.2079 2.00000 122 -7.2076 2.00000 123 -7.1450 2.00000 124 -7.0758 2.00000 125 -6.9773 2.00000 126 -6.8985 2.00000 127 -6.8966 2.00000 128 -6.8637 2.00000 129 -6.7613 2.00000 130 -6.6941 2.00000 131 -6.6901 2.00000 132 -6.6290 2.00000 133 -6.5717 2.00000 134 -6.5632 2.00000 135 -6.5534 2.00000 136 -6.4987 2.00000 137 -6.3699 2.00000 138 -6.3630 2.00000 139 -6.3513 2.00000 140 -6.3038 2.00000 141 -6.3002 2.00000 142 -6.1924 2.00000 143 -6.1691 2.00000 144 -6.1472 2.00000 145 -5.9842 2.00000 146 -5.9839 2.00000 147 -5.7898 2.00000 148 -5.7448 2.00000 149 -5.3919 2.00000 150 -5.2937 2.00000 151 -5.2793 2.00000 152 -5.2588 2.00000 153 -5.2046 2.00000 154 -5.1776 2.00000 155 -4.9912 2.00000 156 -4.9013 2.00000 157 -4.8370 2.00000 158 -4.6988 2.00000 159 -4.6387 2.00000 160 -4.6244 2.00000 161 -4.5826 2.00000 162 -4.4583 2.00000 163 -4.4457 2.00000 164 -4.3945 2.00000 165 -4.2288 2.00000 166 -4.1821 2.00000 167 -4.1670 2.00000 168 -4.1362 2.00000 169 -3.7720 2.00000 170 -3.7438 2.00000 171 -3.7113 2.00000 172 -3.6170 2.00000 173 -3.5510 2.00000 174 -3.5493 2.00000 175 -3.4805 2.00000 176 -3.4597 2.00000 177 -3.4467 2.00000 178 -3.4171 2.00000 179 -3.3995 2.00000 180 -3.3867 2.00000 181 -3.2919 2.00000 182 -3.2825 2.00000 183 -3.2445 2.00000 184 -3.2311 2.00000 185 -3.1997 2.00000 186 -3.1768 2.00000 187 -3.1667 2.00000 188 -3.1249 2.00000 189 -3.1059 2.00000 190 -3.0934 2.00000 191 -3.0924 2.00000 192 -3.0360 2.00000 193 -2.9935 2.00000 194 -2.9861 2.00000 195 -2.9631 2.00000 196 -2.8914 2.00000 197 -2.8726 2.00000 198 -2.8658 2.00000 199 -2.8454 2.00000 200 -2.8130 2.00000 201 -2.7475 2.00000 202 -2.6783 2.00000 203 -2.6753 2.00000 204 -2.6605 2.00000 205 -2.6579 2.00000 206 -2.6111 2.00000 207 -2.5819 2.00000 208 -2.5557 2.00000 209 -2.4370 2.00000 210 -2.4230 2.00000 211 -2.3447 2.00000 212 -2.3080 2.00000 213 -2.2745 2.00000 214 -2.2446 2.00000 215 -2.2336 2.00000 216 -2.1517 2.00000 217 -2.0816 2.00000 218 -2.0588 2.00000 219 -1.9812 2.00000 220 -1.9227 2.00000 221 -1.8828 2.00000 222 -1.8218 2.00000 223 -1.8199 2.00000 224 -1.8130 2.00000 225 -1.7807 2.00000 226 -1.7729 2.00000 227 -1.6972 2.00000 228 -1.6718 2.00000 229 -1.6695 2.00000 230 -1.6390 2.00000 231 -1.6386 2.00000 232 -1.6242 2.00000 233 -1.6033 2.00000 234 -1.5964 2.00000 235 -1.5477 2.00000 236 -1.5192 2.00000 237 -1.3636 2.00000 238 -1.3609 2.00000 239 -1.3320 2.00000 240 -1.3099 2.00000 241 -1.2870 2.00000 242 -1.2583 2.00000 243 -1.2529 2.00000 244 -1.2305 2.00000 245 -1.2083 2.00000 246 -1.1628 2.00000 247 -1.1354 2.00000 248 -1.1241 2.00000 249 -1.1104 2.00000 250 -1.0986 2.00000 251 -1.0789 2.00000 252 -1.0295 2.00000 253 -1.0237 2.00000 254 -1.0128 2.00000 255 -0.9949 2.00000 256 -0.9766 2.00000 257 -0.9548 2.00000 258 -0.9393 2.00000 259 -0.9325 2.00000 260 -0.9311 2.00000 261 -0.9160 2.00000 262 -0.9045 2.00000 263 -0.8870 2.00000 264 -0.8774 2.00000 265 -0.8530 2.00000 266 -0.8253 2.00000 267 -0.8169 2.00000 268 -0.8067 2.00000 269 -0.8041 2.00000 270 -0.7989 2.00000 271 -0.7927 2.00000 272 -0.7219 2.00000 273 -0.7100 2.00000 274 -0.6776 2.00000 275 -0.6110 2.00000 276 -0.6057 2.00000 277 -0.5892 2.00000 278 -0.5826 2.00000 279 -0.4435 2.00000 280 -0.4108 2.00000 281 5.1456 0.00000 282 5.4022 0.00000 283 6.0967 0.00000 284 6.1427 0.00000 285 6.1995 0.00000 286 6.3765 0.00000 287 6.7434 0.00000 288 6.7676 0.00000 289 6.8309 0.00000 290 6.8753 0.00000 291 6.8942 0.00000 292 7.0143 0.00000 293 7.0455 0.00000 294 7.1129 0.00000 295 7.1393 0.00000 296 7.2589 0.00000 297 7.3537 0.00000 298 7.3691 0.00000 299 7.4200 0.00000 300 7.5827 0.00000 301 7.6282 0.00000 302 7.6301 0.00000 303 7.6662 0.00000 304 7.7014 0.00000 305 7.7253 0.00000 306 7.7300 0.00000 307 7.7730 0.00000 308 7.8084 0.00000 309 7.9260 0.00000 310 7.9559 0.00000 311 7.9624 0.00000 312 8.0070 0.00000 313 8.0218 0.00000 314 8.0665 0.00000 315 8.0877 0.00000 316 8.1402 0.00000 317 8.1722 0.00000 318 8.2135 0.00000 319 8.2260 0.00000 320 8.2275 0.00000 321 8.2814 0.00000 322 8.3269 0.00000 323 8.3956 0.00000 324 8.4430 0.00000 325 8.4644 0.00000 326 8.4818 0.00000 327 8.5420 0.00000 328 8.5841 0.00000 329 8.5859 0.00000 330 8.6459 0.00000 331 8.6510 0.00000 332 8.7206 0.00000 333 8.7367 0.00000 334 8.7854 0.00000 335 8.8031 0.00000 336 8.8216 0.00000 337 8.8258 0.00000 338 8.8459 0.00000 339 8.8615 0.00000 340 8.8841 0.00000 341 8.8940 0.00000 342 8.9144 0.00000 343 8.9231 0.00000 344 8.9641 0.00000 345 8.9642 0.00000 346 9.0637 0.00000 347 9.0904 0.00000 348 9.0964 0.00000 349 9.1078 0.00000 350 9.1374 0.00000 351 9.1529 0.00000 352 9.2056 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0706 2.00000 2 -28.0706 2.00000 3 -27.8230 2.00000 4 -27.8230 2.00000 5 -27.6072 2.00000 6 -27.6072 2.00000 7 -27.6009 2.00000 8 -27.6009 2.00000 9 -23.4467 2.00000 10 -23.4393 2.00000 11 -23.3805 2.00000 12 -23.3761 2.00000 13 -23.1728 2.00000 14 -23.1633 2.00000 15 -23.1072 2.00000 16 -23.1016 2.00000 17 -20.2024 2.00000 18 -20.2007 2.00000 19 -19.8163 2.00000 20 -19.7964 2.00000 21 -19.7954 2.00000 22 -19.7887 2.00000 23 -19.7811 2.00000 24 -19.7419 2.00000 25 -19.7295 2.00000 26 -19.6958 2.00000 27 -19.6845 2.00000 28 -19.6720 2.00000 29 -19.6185 2.00000 30 -19.6171 2.00000 31 -19.5535 2.00000 32 -19.5532 2.00000 33 -19.4994 2.00000 34 -19.4741 2.00000 35 -19.4681 2.00000 36 -19.3962 2.00000 37 -19.2708 2.00000 38 -19.2502 2.00000 39 -19.2028 2.00000 40 -19.1980 2.00000 41 -19.1942 2.00000 42 -19.1871 2.00000 43 -19.1494 2.00000 44 -19.1437 2.00000 45 -19.1362 2.00000 46 -19.1028 2.00000 47 -19.0930 2.00000 48 -19.0618 2.00000 49 -19.0587 2.00000 50 -19.0368 2.00000 51 -19.0031 2.00000 52 -18.9815 2.00000 53 -18.9646 2.00000 54 -18.9425 2.00000 55 -18.9295 2.00000 56 -18.9074 2.00000 57 -18.8895 2.00000 58 -18.8889 2.00000 59 -18.8743 2.00000 60 -18.8536 2.00000 61 -18.8149 2.00000 62 -18.7944 2.00000 63 -13.5219 2.00000 64 -13.5218 2.00000 65 -13.0683 2.00000 66 -13.0678 2.00000 67 -12.9414 2.00000 68 -12.9408 2.00000 69 -12.8068 2.00000 70 -12.8066 2.00000 71 -11.5977 2.00000 72 -11.5972 2.00000 73 -11.5669 2.00000 74 -11.5661 2.00000 75 -11.5491 2.00000 76 -11.5489 2.00000 77 -11.3650 2.00000 78 -11.3649 2.00000 79 -11.3195 2.00000 80 -11.3185 2.00000 81 -11.3087 2.00000 82 -11.3080 2.00000 83 -11.1914 2.00000 84 -11.1911 2.00000 85 -11.1527 2.00000 86 -11.1527 2.00000 87 -11.1234 2.00000 88 -11.1233 2.00000 89 -11.1038 2.00000 90 -11.1034 2.00000 91 -11.1017 2.00000 92 -11.1014 2.00000 93 -11.0869 2.00000 94 -11.0868 2.00000 95 -9.4050 2.00000 96 -9.2359 2.00000 97 -9.2080 2.00000 98 -9.1858 2.00000 99 -9.0117 2.00000 100 -8.9820 2.00000 101 -8.9679 2.00000 102 -8.7739 2.00000 103 -8.0723 2.00000 104 -8.0507 2.00000 105 -7.7898 2.00000 106 -7.7338 2.00000 107 -7.6727 2.00000 108 -7.6574 2.00000 109 -7.6508 2.00000 110 -7.6388 2.00000 111 -7.6062 2.00000 112 -7.5654 2.00000 113 -7.5340 2.00000 114 -7.4769 2.00000 115 -7.4645 2.00000 116 -7.4540 2.00000 117 -7.4496 2.00000 118 -7.4210 2.00000 119 -7.3601 2.00000 120 -7.2713 2.00000 121 -7.2100 2.00000 122 -7.2051 2.00000 123 -7.1610 2.00000 124 -7.0840 2.00000 125 -6.9883 2.00000 126 -6.9071 2.00000 127 -6.8844 2.00000 128 -6.8560 2.00000 129 -6.7421 2.00000 130 -6.7256 2.00000 131 -6.6822 2.00000 132 -6.6422 2.00000 133 -6.5625 2.00000 134 -6.5501 2.00000 135 -6.5455 2.00000 136 -6.5248 2.00000 137 -6.3737 2.00000 138 -6.3575 2.00000 139 -6.3273 2.00000 140 -6.3161 2.00000 141 -6.2909 2.00000 142 -6.1769 2.00000 143 -6.1768 2.00000 144 -6.1652 2.00000 145 -5.9946 2.00000 146 -5.9697 2.00000 147 -5.7806 2.00000 148 -5.7569 2.00000 149 -5.3609 2.00000 150 -5.3072 2.00000 151 -5.2864 2.00000 152 -5.2404 2.00000 153 -5.2195 2.00000 154 -5.2002 2.00000 155 -4.9519 2.00000 156 -4.9512 2.00000 157 -4.7869 2.00000 158 -4.7377 2.00000 159 -4.6528 2.00000 160 -4.6203 2.00000 161 -4.5304 2.00000 162 -4.4719 2.00000 163 -4.4416 2.00000 164 -4.4238 2.00000 165 -4.2257 2.00000 166 -4.1933 2.00000 167 -4.1764 2.00000 168 -4.1287 2.00000 169 -3.7715 2.00000 170 -3.7475 2.00000 171 -3.7031 2.00000 172 -3.6163 2.00000 173 -3.5698 2.00000 174 -3.5319 2.00000 175 -3.5002 2.00000 176 -3.4403 2.00000 177 -3.4400 2.00000 178 -3.4204 2.00000 179 -3.3999 2.00000 180 -3.3870 2.00000 181 -3.3267 2.00000 182 -3.2478 2.00000 183 -3.2389 2.00000 184 -3.2050 2.00000 185 -3.2035 2.00000 186 -3.1945 2.00000 187 -3.1493 2.00000 188 -3.1459 2.00000 189 -3.1295 2.00000 190 -3.0803 2.00000 191 -3.0658 2.00000 192 -3.0616 2.00000 193 -2.9997 2.00000 194 -2.9338 2.00000 195 -2.9249 2.00000 196 -2.9222 2.00000 197 -2.8792 2.00000 198 -2.8515 2.00000 199 -2.8228 2.00000 200 -2.8217 2.00000 201 -2.7566 2.00000 202 -2.7453 2.00000 203 -2.6663 2.00000 204 -2.6661 2.00000 205 -2.6345 2.00000 206 -2.6200 2.00000 207 -2.5885 2.00000 208 -2.5718 2.00000 209 -2.4177 2.00000 210 -2.3906 2.00000 211 -2.3392 2.00000 212 -2.3370 2.00000 213 -2.2532 2.00000 214 -2.2508 2.00000 215 -2.2439 2.00000 216 -2.1443 2.00000 217 -2.0913 2.00000 218 -2.0660 2.00000 219 -1.9897 2.00000 220 -1.9351 2.00000 221 -1.8713 2.00000 222 -1.8259 2.00000 223 -1.8170 2.00000 224 -1.8097 2.00000 225 -1.7925 2.00000 226 -1.7893 2.00000 227 -1.7155 2.00000 228 -1.6677 2.00000 229 -1.6592 2.00000 230 -1.6423 2.00000 231 -1.6398 2.00000 232 -1.6152 2.00000 233 -1.6090 2.00000 234 -1.5786 2.00000 235 -1.5234 2.00000 236 -1.5146 2.00000 237 -1.3818 2.00000 238 -1.3362 2.00000 239 -1.3273 2.00000 240 -1.3170 2.00000 241 -1.3142 2.00000 242 -1.2610 2.00000 243 -1.2496 2.00000 244 -1.2324 2.00000 245 -1.2218 2.00000 246 -1.1630 2.00000 247 -1.1400 2.00000 248 -1.1286 2.00000 249 -1.1061 2.00000 250 -1.0808 2.00000 251 -1.0759 2.00000 252 -1.0598 2.00000 253 -1.0214 2.00000 254 -1.0002 2.00000 255 -0.9881 2.00000 256 -0.9730 2.00000 257 -0.9620 2.00000 258 -0.9412 2.00000 259 -0.9194 2.00000 260 -0.9117 2.00000 261 -0.8919 2.00000 262 -0.8897 2.00000 263 -0.8890 2.00000 264 -0.8576 2.00000 265 -0.8572 2.00000 266 -0.8453 2.00000 267 -0.8195 2.00000 268 -0.8101 2.00000 269 -0.8070 2.00000 270 -0.8062 2.00000 271 -0.7770 2.00000 272 -0.7646 2.00000 273 -0.7050 2.00000 274 -0.6877 2.00000 275 -0.6396 2.00000 276 -0.6077 2.00000 277 -0.5962 2.00000 278 -0.5296 2.00000 279 -0.4412 2.00000 280 -0.4310 2.00000 281 5.2904 0.00000 282 5.6909 0.00000 283 5.7035 0.00000 284 5.7722 0.00000 285 6.3136 0.00000 286 6.4574 0.00000 287 6.6105 0.00000 288 6.6560 0.00000 289 6.8379 0.00000 290 6.8622 0.00000 291 7.0410 0.00000 292 7.1161 0.00000 293 7.1258 0.00000 294 7.1669 0.00000 295 7.2011 0.00000 296 7.3276 0.00000 297 7.3495 0.00000 298 7.4143 0.00000 299 7.4827 0.00000 300 7.5147 0.00000 301 7.5363 0.00000 302 7.6133 0.00000 303 7.6228 0.00000 304 7.7294 0.00000 305 7.7536 0.00000 306 7.8033 0.00000 307 7.8624 0.00000 308 7.8927 0.00000 309 7.9126 0.00000 310 7.9204 0.00000 311 7.9483 0.00000 312 7.9954 0.00000 313 7.9984 0.00000 314 8.0664 0.00000 315 8.0808 0.00000 316 8.1286 0.00000 317 8.1377 0.00000 318 8.1630 0.00000 319 8.1916 0.00000 320 8.2452 0.00000 321 8.3259 0.00000 322 8.3666 0.00000 323 8.4211 0.00000 324 8.4373 0.00000 325 8.4421 0.00000 326 8.4522 0.00000 327 8.4995 0.00000 328 8.5302 0.00000 329 8.5800 0.00000 330 8.5915 0.00000 331 8.5976 0.00000 332 8.6409 0.00000 333 8.6549 0.00000 334 8.7336 0.00000 335 8.7711 0.00000 336 8.7738 0.00000 337 8.7972 0.00000 338 8.8240 0.00000 339 8.8638 0.00000 340 8.8693 0.00000 341 8.8948 0.00000 342 8.9493 0.00000 343 9.0146 0.00000 344 9.0340 0.00000 345 9.0418 0.00000 346 9.0765 0.00000 347 9.0776 0.00000 348 9.1155 0.00000 349 9.1434 0.00000 350 9.2123 0.00000 351 9.2256 0.00000 352 9.2361 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0706 2.00000 2 -28.0706 2.00000 3 -27.8230 2.00000 4 -27.8230 2.00000 5 -27.6073 2.00000 6 -27.6072 2.00000 7 -27.6010 2.00000 8 -27.6009 2.00000 9 -23.4459 2.00000 10 -23.4401 2.00000 11 -23.3815 2.00000 12 -23.3752 2.00000 13 -23.1733 2.00000 14 -23.1628 2.00000 15 -23.1068 2.00000 16 -23.1021 2.00000 17 -20.2024 2.00000 18 -20.2007 2.00000 19 -19.8170 2.00000 20 -19.7964 2.00000 21 -19.7958 2.00000 22 -19.7880 2.00000 23 -19.7746 2.00000 24 -19.7444 2.00000 25 -19.7380 2.00000 26 -19.6853 2.00000 27 -19.6843 2.00000 28 -19.6782 2.00000 29 -19.6178 2.00000 30 -19.6178 2.00000 31 -19.5563 2.00000 32 -19.5509 2.00000 33 -19.4985 2.00000 34 -19.4738 2.00000 35 -19.4683 2.00000 36 -19.3971 2.00000 37 -19.2636 2.00000 38 -19.2548 2.00000 39 -19.2115 2.00000 40 -19.1987 2.00000 41 -19.1889 2.00000 42 -19.1868 2.00000 43 -19.1471 2.00000 44 -19.1470 2.00000 45 -19.1325 2.00000 46 -19.1055 2.00000 47 -19.0966 2.00000 48 -19.0649 2.00000 49 -19.0511 2.00000 50 -19.0222 2.00000 51 -19.0165 2.00000 52 -18.9823 2.00000 53 -18.9650 2.00000 54 -18.9429 2.00000 55 -18.9296 2.00000 56 -18.9079 2.00000 57 -18.8886 2.00000 58 -18.8884 2.00000 59 -18.8732 2.00000 60 -18.8546 2.00000 61 -18.8154 2.00000 62 -18.7941 2.00000 63 -13.5223 2.00000 64 -13.5215 2.00000 65 -13.0681 2.00000 66 -13.0680 2.00000 67 -12.9418 2.00000 68 -12.9402 2.00000 69 -12.8087 2.00000 70 -12.8047 2.00000 71 -11.5977 2.00000 72 -11.5974 2.00000 73 -11.5680 2.00000 74 -11.5650 2.00000 75 -11.5491 2.00000 76 -11.5489 2.00000 77 -11.3652 2.00000 78 -11.3647 2.00000 79 -11.3197 2.00000 80 -11.3182 2.00000 81 -11.3086 2.00000 82 -11.3085 2.00000 83 -11.1958 2.00000 84 -11.1858 2.00000 85 -11.1562 2.00000 86 -11.1505 2.00000 87 -11.1254 2.00000 88 -11.1214 2.00000 89 -11.1041 2.00000 90 -11.1031 2.00000 91 -11.1027 2.00000 92 -11.1004 2.00000 93 -11.0875 2.00000 94 -11.0861 2.00000 95 -9.4064 2.00000 96 -9.2280 2.00000 97 -9.2036 2.00000 98 -9.1809 2.00000 99 -9.0391 2.00000 100 -8.9759 2.00000 101 -8.9662 2.00000 102 -8.7695 2.00000 103 -8.0732 2.00000 104 -8.0516 2.00000 105 -7.7973 2.00000 106 -7.7087 2.00000 107 -7.6813 2.00000 108 -7.6558 2.00000 109 -7.6453 2.00000 110 -7.6272 2.00000 111 -7.6127 2.00000 112 -7.6090 2.00000 113 -7.4956 2.00000 114 -7.4855 2.00000 115 -7.4779 2.00000 116 -7.4544 2.00000 117 -7.4481 2.00000 118 -7.4283 2.00000 119 -7.3328 2.00000 120 -7.2767 2.00000 121 -7.2002 2.00000 122 -7.1905 2.00000 123 -7.1894 2.00000 124 -7.1000 2.00000 125 -6.9819 2.00000 126 -6.8868 2.00000 127 -6.8790 2.00000 128 -6.8593 2.00000 129 -6.7569 2.00000 130 -6.7274 2.00000 131 -6.6996 2.00000 132 -6.6025 2.00000 133 -6.5966 2.00000 134 -6.5884 2.00000 135 -6.5329 2.00000 136 -6.4995 2.00000 137 -6.3743 2.00000 138 -6.3369 2.00000 139 -6.3332 2.00000 140 -6.3159 2.00000 141 -6.2812 2.00000 142 -6.2070 2.00000 143 -6.1722 2.00000 144 -6.1506 2.00000 145 -6.0091 2.00000 146 -5.9526 2.00000 147 -5.7732 2.00000 148 -5.7699 2.00000 149 -5.3483 2.00000 150 -5.2808 2.00000 151 -5.2723 2.00000 152 -5.2629 2.00000 153 -5.2487 2.00000 154 -5.1912 2.00000 155 -4.9802 2.00000 156 -4.9373 2.00000 157 -4.7989 2.00000 158 -4.7134 2.00000 159 -4.6822 2.00000 160 -4.5917 2.00000 161 -4.5067 2.00000 162 -4.4824 2.00000 163 -4.4738 2.00000 164 -4.4189 2.00000 165 -4.2204 2.00000 166 -4.1965 2.00000 167 -4.1788 2.00000 168 -4.1359 2.00000 169 -3.7685 2.00000 170 -3.7437 2.00000 171 -3.7143 2.00000 172 -3.6302 2.00000 173 -3.5614 2.00000 174 -3.5095 2.00000 175 -3.4994 2.00000 176 -3.4384 2.00000 177 -3.4343 2.00000 178 -3.4171 2.00000 179 -3.3944 2.00000 180 -3.3883 2.00000 181 -3.2839 2.00000 182 -3.2788 2.00000 183 -3.2589 2.00000 184 -3.2304 2.00000 185 -3.2289 2.00000 186 -3.1553 2.00000 187 -3.1197 2.00000 188 -3.1126 2.00000 189 -3.1029 2.00000 190 -3.0986 2.00000 191 -3.0748 2.00000 192 -3.0660 2.00000 193 -3.0353 2.00000 194 -2.9686 2.00000 195 -2.9662 2.00000 196 -2.8881 2.00000 197 -2.8645 2.00000 198 -2.8427 2.00000 199 -2.8290 2.00000 200 -2.8146 2.00000 201 -2.7393 2.00000 202 -2.7152 2.00000 203 -2.6824 2.00000 204 -2.6763 2.00000 205 -2.6473 2.00000 206 -2.5937 2.00000 207 -2.5810 2.00000 208 -2.5678 2.00000 209 -2.4626 2.00000 210 -2.3866 2.00000 211 -2.3590 2.00000 212 -2.3103 2.00000 213 -2.2593 2.00000 214 -2.2478 2.00000 215 -2.2314 2.00000 216 -2.1365 2.00000 217 -2.0859 2.00000 218 -2.0852 2.00000 219 -1.9886 2.00000 220 -1.9368 2.00000 221 -1.8851 2.00000 222 -1.8357 2.00000 223 -1.8222 2.00000 224 -1.8118 2.00000 225 -1.8027 2.00000 226 -1.7848 2.00000 227 -1.6972 2.00000 228 -1.6749 2.00000 229 -1.6577 2.00000 230 -1.6500 2.00000 231 -1.6429 2.00000 232 -1.6121 2.00000 233 -1.5937 2.00000 234 -1.5781 2.00000 235 -1.5304 2.00000 236 -1.4916 2.00000 237 -1.3947 2.00000 238 -1.3452 2.00000 239 -1.3257 2.00000 240 -1.3232 2.00000 241 -1.3031 2.00000 242 -1.2792 2.00000 243 -1.2787 2.00000 244 -1.2274 2.00000 245 -1.2036 2.00000 246 -1.1681 2.00000 247 -1.1391 2.00000 248 -1.1384 2.00000 249 -1.1129 2.00000 250 -1.0763 2.00000 251 -1.0524 2.00000 252 -1.0466 2.00000 253 -0.9969 2.00000 254 -0.9853 2.00000 255 -0.9798 2.00000 256 -0.9712 2.00000 257 -0.9526 2.00000 258 -0.9475 2.00000 259 -0.9294 2.00000 260 -0.9094 2.00000 261 -0.9024 2.00000 262 -0.8934 2.00000 263 -0.8920 2.00000 264 -0.8782 2.00000 265 -0.8755 2.00000 266 -0.8293 2.00000 267 -0.8278 2.00000 268 -0.8208 2.00000 269 -0.7993 2.00000 270 -0.7865 2.00000 271 -0.7807 2.00000 272 -0.7499 2.00000 273 -0.7188 2.00000 274 -0.6882 2.00000 275 -0.6461 2.00000 276 -0.6210 2.00000 277 -0.5908 2.00000 278 -0.5331 2.00000 279 -0.4319 2.00000 280 -0.4283 2.00000 281 5.3798 0.00000 282 5.6570 0.00000 283 5.8235 0.00000 284 5.9225 0.00000 285 5.9724 0.00000 286 6.2355 0.00000 287 6.5018 0.00000 288 6.6758 0.00000 289 6.8202 0.00000 290 6.8862 0.00000 291 7.1073 0.00000 292 7.1210 0.00000 293 7.2074 0.00000 294 7.2885 0.00000 295 7.3097 0.00000 296 7.3119 0.00000 297 7.3706 0.00000 298 7.4216 0.00000 299 7.4373 0.00000 300 7.5162 0.00000 301 7.5616 0.00000 302 7.7100 0.00000 303 7.7377 0.00000 304 7.7389 0.00000 305 7.7781 0.00000 306 7.7954 0.00000 307 7.8060 0.00000 308 7.8487 0.00000 309 7.8763 0.00000 310 7.9440 0.00000 311 7.9958 0.00000 312 8.0193 0.00000 313 8.0532 0.00000 314 8.0864 0.00000 315 8.1100 0.00000 316 8.1105 0.00000 317 8.1204 0.00000 318 8.2010 0.00000 319 8.2278 0.00000 320 8.2447 0.00000 321 8.2474 0.00000 322 8.2578 0.00000 323 8.3090 0.00000 324 8.3352 0.00000 325 8.4108 0.00000 326 8.4366 0.00000 327 8.4934 0.00000 328 8.5750 0.00000 329 8.5789 0.00000 330 8.5819 0.00000 331 8.6328 0.00000 332 8.6357 0.00000 333 8.6434 0.00000 334 8.6990 0.00000 335 8.7017 0.00000 336 8.7706 0.00000 337 8.7730 0.00000 338 8.8318 0.00000 339 8.8344 0.00000 340 8.8552 0.00000 341 8.8961 0.00000 342 8.9161 0.00000 343 8.9703 0.00000 344 9.0367 0.00000 345 9.0436 0.00000 346 9.0804 0.00000 347 9.1534 0.00000 348 9.1681 0.00000 349 9.1963 0.00000 350 9.2182 0.00000 351 9.2844 0.00000 352 9.3325 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.133 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.133 -2.148 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.746 0.000 -0.000 -16.500 0.000 -0.000 -0.001 -0.001 0.000 -16.750 0.001 0.000 -16.504 0.001 -0.002 -0.003 -0.000 0.001 -16.751 -0.000 0.001 -16.504 0.000 0.000 -16.500 0.000 -0.000 -16.250 0.000 -0.000 -0.001 -0.001 0.000 -16.504 0.001 0.000 -16.254 0.001 -0.002 -0.003 -0.000 0.001 -16.504 -0.000 0.001 -16.254 -0.000 -0.000 -0.003 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.002 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.013 -0.042 0.000 0.013 0.042 0.000 0.000 0.001 -0.001 0.001 -0.006 0.219 0.000 0.074 0.081 0.000 -0.066 -0.056 0.000 0.000 0.000 -0.001 -0.003 0.000 0.000 3.473 0.000 0.000 -1.429 0.000 0.000 0.042 0.004 0.000 0.000 0.000 -0.013 0.074 0.000 3.209 -0.019 0.000 -1.215 0.027 0.000 0.000 0.036 -0.010 -0.006 -0.042 0.081 0.000 -0.019 3.200 0.000 0.027 -1.203 0.000 0.000 -0.029 -0.015 0.007 0.000 0.000 -1.429 0.000 0.000 1.398 0.000 0.000 -0.032 -0.004 0.000 0.000 0.000 0.013 -0.066 0.000 -1.215 0.027 0.000 1.230 -0.035 0.000 0.000 -0.030 0.012 0.005 0.042 -0.056 0.000 0.027 -1.203 0.000 -0.035 1.217 0.000 0.000 0.023 0.014 -0.003 0.000 0.000 0.042 0.000 0.000 -0.032 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.004 0.000 0.000 -0.004 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.036 -0.029 0.000 -0.030 0.023 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.010 -0.015 0.000 0.012 0.014 0.000 0.000 0.001 0.003 -0.000 0.001 -0.003 0.000 -0.006 0.007 0.000 0.005 -0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2979813 Edisp (eV): -12.53137 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1153.90626 1153.90626 1153.90626 Ewald -5326.14869 -8101.39370 -7539.62580 0.00000 0.00000 384.59692 Hartree 5846.19340 3991.45224 4253.20428 0.00000 0.00001 332.09851 E(xc) -2509.24876 -2514.21917 -2511.74784 0.00016 0.00002 0.84334 Local -8790.91628 -4352.36312 -5045.35322 0.00165 -0.00000 -727.90010 n-local -687.14199 -696.43629 -692.12607 -0.01400 0.00016 -2.48146 augment 156.91554 168.63524 159.29177 0.00019 -0.00002 1.85178 Kinetic 10169.64633 10364.21361 10235.48493 0.06368 0.00324 10.38752 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.51560 -14.47605 -13.87623 -0.00000 0.00000 0.45512 ------------------------------------------------------------------------------------- Total -0.30978 -0.68098 -0.84192 0.00000 0.00000 -0.14837 in kB -0.33168 -0.72911 -0.90142 0.00000 0.00000 -0.15886 external pressure = -0.65 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1496.42 direct lattice vectors reciprocal lattice vectors 19.675957916 0.000000000 -0.171138791 0.050865008 -0.062267061 0.004778277 9.837978958 8.029927774 -0.085569396 0.000000000 0.124534121 0.000000000 -0.890459835 0.000000000 9.478990614 0.000918344 0.000000000 0.105582734 length of vectors 19.676702172 12.699326445 9.520723806 0.080543577 0.124534121 0.105586728 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.137E+03 0.246E-06 0.612E+02 0.136E+03 0.114E-10 -.616E+02 0.103E+01 0.136E-19 0.377E+00 -.130E-02 -.285E-06 -.155E-02 0.137E+03 -.246E-06 -.612E+02 -.136E+03 -.122E-10 0.616E+02 -.103E+01 -.136E-19 -.377E+00 0.130E-02 0.285E-06 0.155E-02 -.142E+03 -.337E-06 0.815E+02 0.141E+03 0.131E-10 -.813E+02 0.638E+00 -.169E-20 -.304E+00 0.770E-03 0.693E-07 -.365E-02 0.142E+03 0.337E-06 -.815E+02 -.141E+03 -.128E-10 0.813E+02 -.638E+00 0.169E-20 0.304E+00 -.770E-03 -.693E-07 0.365E-02 -.277E+02 -.726E+02 -.719E+02 0.272E+02 0.720E+02 0.723E+02 0.487E+00 0.548E+00 -.304E+00 -.365E-02 -.104E-02 -.266E-03 0.277E+02 -.726E+02 0.719E+02 -.272E+02 0.720E+02 -.723E+02 -.487E+00 0.548E+00 0.304E+00 0.365E-02 -.104E-02 0.265E-03 0.277E+02 0.726E+02 0.719E+02 -.272E+02 -.720E+02 -.723E+02 -.487E+00 -.548E+00 0.304E+00 0.365E-02 0.104E-02 0.266E-03 -.277E+02 0.726E+02 -.719E+02 0.272E+02 -.720E+02 0.723E+02 0.487E+00 -.548E+00 -.304E+00 -.365E-02 0.104E-02 -.265E-03 -.581E-12 -.161E-13 -.218E-11 0.307E-12 -.316E-12 -.343E-12 -.646E-26 0.000E+00 0.258E-25 -.337E-12 -.296E-12 0.265E-12 0.493E-13 0.106E-14 0.310E-14 0.760E-12 -.829E-12 0.617E-12 0.620E-24 0.000E+00 0.000E+00 -.465E-12 -.440E-12 -.765E-13 -.190E-13 -.499E-13 -.478E-14 -.929E-12 0.642E-13 -.614E-12 0.103E-24 0.000E+00 0.000E+00 0.219E-12 0.370E-12 -.102E-11 -.526E-12 -.450E-12 0.196E-11 -.500E-12 0.661E-12 -.124E-12 0.111E-24 0.000E+00 -.414E-24 0.233E-12 0.425E-12 -.364E-12 0.372E+01 0.365E+00 0.305E+01 -.367E+01 -.100E+00 -.333E+01 -.546E-01 -.238E+00 0.285E+00 0.221E-03 0.677E-03 0.383E-03 -.372E+01 0.365E+00 -.305E+01 0.367E+01 -.100E+00 0.333E+01 0.546E-01 -.238E+00 -.285E+00 -.221E-03 0.677E-03 -.383E-03 -.372E+01 -.365E+00 -.305E+01 0.367E+01 0.100E+00 0.333E+01 0.546E-01 0.238E+00 -.285E+00 -.221E-03 -.677E-03 -.383E-03 0.372E+01 -.365E+00 0.305E+01 -.367E+01 0.100E+00 -.333E+01 -.546E-01 0.238E+00 0.285E+00 0.221E-03 -.677E-03 0.383E-03 -.523E+02 0.248E+01 -.867E+01 0.513E+02 -.471E+01 0.862E+01 0.107E+01 0.228E+01 0.248E-01 0.407E-03 -.639E-03 -.111E-02 0.523E+02 0.248E+01 0.867E+01 -.513E+02 -.471E+01 -.862E+01 -.107E+01 0.228E+01 -.248E-01 -.406E-03 -.639E-03 0.111E-02 0.523E+02 -.248E+01 0.867E+01 -.513E+02 0.471E+01 -.862E+01 -.107E+01 -.228E+01 -.248E-01 -.407E-03 0.639E-03 0.111E-02 -.523E+02 -.248E+01 -.867E+01 0.513E+02 0.471E+01 0.862E+01 0.107E+01 -.228E+01 0.248E-01 0.406E-03 0.639E-03 -.111E-02 0.533E+02 -.915E+01 0.110E+01 -.558E+02 0.106E+02 -.660E+00 0.246E+01 -.145E+01 -.449E+00 0.161E-03 0.317E-02 -.299E-03 -.533E+02 -.915E+01 -.110E+01 0.558E+02 0.106E+02 0.660E+00 -.246E+01 -.145E+01 0.449E+00 -.161E-03 0.317E-02 0.299E-03 -.533E+02 0.915E+01 -.110E+01 0.558E+02 -.106E+02 0.660E+00 -.246E+01 0.145E+01 0.449E+00 -.161E-03 -.317E-02 0.299E-03 0.533E+02 0.915E+01 0.110E+01 -.558E+02 -.106E+02 -.660E+00 0.246E+01 0.145E+01 -.449E+00 0.161E-03 -.317E-02 -.299E-03 -.721E+01 -.364E-05 -.502E+02 0.688E+01 0.326E-11 0.505E+02 0.304E+00 0.000E+00 -.331E+00 -.184E-05 0.140E-06 -.127E-02 0.721E+01 0.364E-05 0.502E+02 -.688E+01 -.141E-12 -.505E+02 -.304E+00 0.000E+00 0.331E+00 0.184E-05 -.140E-06 0.127E-02 0.111E+02 0.167E-05 0.444E+02 -.112E+02 0.152E-10 -.448E+02 0.608E-01 0.542E-19 0.517E+00 0.243E-03 0.151E-06 -.164E-02 -.111E+02 -.167E-05 -.444E+02 0.112E+02 -.154E-10 0.448E+02 -.608E-01 -.542E-19 -.517E+00 -.243E-03 -.151E-06 0.164E-02 0.196E+02 -.797E+02 0.340E+02 -.198E+02 0.799E+02 -.345E+02 0.318E+00 -.160E+00 0.417E+00 -.549E-03 -.128E-02 0.934E-03 -.196E+02 -.797E+02 -.340E+02 0.198E+02 0.799E+02 0.345E+02 -.318E+00 -.160E+00 -.417E+00 0.549E-03 -.128E-02 -.934E-03 -.196E+02 0.797E+02 -.340E+02 0.198E+02 -.799E+02 0.345E+02 -.318E+00 0.160E+00 -.417E+00 0.549E-03 0.128E-02 -.934E-03 0.196E+02 0.797E+02 0.340E+02 -.198E+02 -.799E+02 -.345E+02 0.318E+00 0.160E+00 0.417E+00 -.549E-03 0.128E-02 0.934E-03 0.231E+02 -.218E+03 0.109E+03 -.343E+02 0.253E+03 -.130E+03 0.113E+02 -.348E+02 0.208E+02 -.121E-02 0.371E-02 0.544E-03 -.231E+02 -.218E+03 -.109E+03 0.343E+02 0.253E+03 0.130E+03 -.113E+02 -.348E+02 -.208E+02 0.121E-02 0.371E-02 -.544E-03 -.231E+02 0.218E+03 -.109E+03 0.343E+02 -.253E+03 0.130E+03 -.113E+02 0.348E+02 -.208E+02 0.121E-02 -.371E-02 -.544E-03 0.231E+02 0.218E+03 0.109E+03 -.343E+02 -.253E+03 -.130E+03 0.113E+02 0.348E+02 0.208E+02 -.121E-02 -.371E-02 0.544E-03 0.130E+02 0.223E+03 0.108E+03 -.218E+02 -.261E+03 -.131E+03 0.879E+01 0.371E+02 0.227E+02 0.139E-02 0.204E-02 0.339E-02 -.130E+02 0.223E+03 -.108E+03 0.218E+02 -.261E+03 0.131E+03 -.879E+01 0.371E+02 -.227E+02 -.139E-02 0.204E-02 -.339E-02 -.130E+02 -.223E+03 -.108E+03 0.218E+02 0.261E+03 0.131E+03 -.879E+01 -.371E+02 -.227E+02 -.139E-02 -.204E-02 -.339E-02 0.130E+02 -.223E+03 0.108E+03 -.218E+02 0.261E+03 -.131E+03 0.879E+01 -.371E+02 0.227E+02 0.139E-02 -.204E-02 0.339E-02 0.344E+02 0.186E+02 -.236E+03 -.480E+02 -.204E+02 0.277E+03 0.136E+02 0.178E+01 -.409E+02 0.146E-02 0.224E-02 -.284E-02 -.344E+02 0.186E+02 0.236E+03 0.480E+02 -.204E+02 -.277E+03 -.136E+02 0.178E+01 0.409E+02 -.146E-02 0.224E-02 0.284E-02 -.344E+02 -.186E+02 0.236E+03 0.480E+02 0.204E+02 -.277E+03 -.136E+02 -.178E+01 0.409E+02 -.146E-02 -.224E-02 0.284E-02 0.344E+02 -.186E+02 -.236E+03 -.480E+02 0.204E+02 0.277E+03 0.136E+02 -.178E+01 -.409E+02 0.146E-02 -.224E-02 -.284E-02 -.872E+01 -.202E+03 0.990E+02 0.711E-01 0.236E+03 -.116E+03 0.871E+01 -.340E+02 0.165E+02 0.160E-02 -.321E-02 -.744E-03 0.872E+01 -.202E+03 -.990E+02 -.711E-01 0.236E+03 0.116E+03 -.871E+01 -.340E+02 -.165E+02 -.160E-02 -.321E-02 0.744E-03 0.872E+01 0.202E+03 -.990E+02 -.711E-01 -.236E+03 0.116E+03 -.871E+01 0.340E+02 -.165E+02 -.160E-02 0.321E-02 0.744E-03 -.872E+01 0.202E+03 0.990E+02 0.711E-01 -.236E+03 -.116E+03 0.871E+01 0.340E+02 0.165E+02 0.160E-02 0.321E-02 -.744E-03 0.747E+01 0.189E+03 0.105E+03 -.165E+02 -.221E+03 -.121E+03 0.912E+01 0.326E+02 0.161E+02 -.334E-02 0.806E-03 -.690E-02 -.747E+01 0.189E+03 -.105E+03 0.165E+02 -.221E+03 0.121E+03 -.912E+01 0.326E+02 -.161E+02 0.334E-02 0.806E-03 0.690E-02 -.747E+01 -.189E+03 -.105E+03 0.165E+02 0.221E+03 0.121E+03 -.912E+01 -.326E+02 -.161E+02 0.334E-02 -.806E-03 0.690E-02 0.747E+01 -.189E+03 0.105E+03 -.165E+02 0.221E+03 -.121E+03 0.912E+01 -.326E+02 0.161E+02 -.334E-02 -.806E-03 -.690E-02 0.236E+02 -.253E+02 -.208E+03 -.354E+02 0.283E+02 0.246E+03 0.118E+02 -.297E+01 -.383E+02 -.535E-02 0.205E-02 -.130E-04 -.236E+02 -.253E+02 0.208E+03 0.354E+02 0.283E+02 -.246E+03 -.118E+02 -.297E+01 0.383E+02 0.535E-02 0.205E-02 0.131E-04 -.236E+02 0.253E+02 0.208E+03 0.354E+02 -.283E+02 -.246E+03 -.118E+02 0.297E+01 0.383E+02 0.535E-02 -.205E-02 0.130E-04 0.236E+02 0.253E+02 -.208E+03 -.354E+02 -.283E+02 0.246E+03 0.118E+02 0.297E+01 -.383E+02 -.535E-02 -.205E-02 -.131E-04 -.246E+03 -.508E+02 -.928E+01 0.286E+03 0.579E+02 0.129E+02 -.403E+02 -.708E+01 -.357E+01 -.596E-02 -.118E-02 -.509E-03 0.246E+03 -.508E+02 0.928E+01 -.286E+03 0.579E+02 -.129E+02 0.403E+02 -.708E+01 0.357E+01 0.596E-02 -.118E-02 0.509E-03 0.246E+03 0.508E+02 0.928E+01 -.286E+03 -.579E+02 -.129E+02 0.403E+02 0.708E+01 0.357E+01 0.596E-02 0.118E-02 0.509E-03 -.246E+03 0.508E+02 -.928E+01 0.286E+03 -.579E+02 0.129E+02 -.403E+02 0.708E+01 -.357E+01 -.596E-02 0.118E-02 -.509E-03 -.278E+03 0.119E+02 0.106E+02 0.325E+03 -.131E+02 -.106E+02 -.471E+02 0.120E+01 -.398E-01 -.164E-02 0.210E-02 0.284E-04 0.278E+03 0.119E+02 -.106E+02 -.325E+03 -.131E+02 0.106E+02 0.471E+02 0.120E+01 0.398E-01 0.164E-02 0.210E-02 -.284E-04 0.278E+03 -.119E+02 -.106E+02 -.325E+03 0.131E+02 0.106E+02 0.471E+02 -.120E+01 0.398E-01 0.164E-02 -.210E-02 -.284E-04 -.278E+03 -.119E+02 0.106E+02 0.325E+03 0.131E+02 -.106E+02 -.471E+02 -.120E+01 -.398E-01 -.164E-02 -.210E-02 0.284E-04 0.122E+02 0.157E-06 -.109E+03 -.389E+02 0.450E-11 0.834E+02 0.268E+02 0.000E+00 0.253E+02 -.430E-02 -.433E-07 -.113E-01 -.122E+02 -.157E-06 0.109E+03 0.389E+02 -.115E-10 -.834E+02 -.268E+02 0.000E+00 -.253E+02 0.430E-02 0.433E-07 0.113E-01 0.522E+01 0.973E-05 -.109E+03 -.109E+02 -.181E-11 0.761E+02 0.570E+01 0.000E+00 0.329E+02 0.510E-02 -.109E-06 -.845E-02 -.522E+01 -.973E-05 0.109E+03 0.109E+02 -.441E-12 -.761E+02 -.570E+01 0.000E+00 -.329E+02 -.510E-02 0.109E-06 0.845E-02 0.223E+02 0.567E+02 -.886E+01 -.261E+02 -.230E+02 0.119E+01 0.382E+01 -.338E+02 0.769E+01 -.162E-02 -.350E-02 -.353E-02 -.223E+02 0.567E+02 0.886E+01 0.261E+02 -.230E+02 -.119E+01 -.382E+01 -.338E+02 -.769E+01 0.162E-02 -.350E-02 0.353E-02 -.223E+02 -.567E+02 0.886E+01 0.261E+02 0.230E+02 -.119E+01 -.382E+01 0.338E+02 -.769E+01 0.162E-02 0.350E-02 0.353E-02 0.223E+02 -.567E+02 -.886E+01 -.261E+02 0.230E+02 0.119E+01 0.382E+01 0.338E+02 0.769E+01 -.162E-02 0.350E-02 -.353E-02 0.177E+02 -.105E+03 0.162E+03 -.510E+02 0.974E+02 -.185E+03 0.333E+02 0.762E+01 0.221E+02 0.124E-02 0.685E-03 0.246E-02 -.177E+02 -.105E+03 -.162E+03 0.510E+02 0.974E+02 0.185E+03 -.333E+02 0.762E+01 -.221E+02 -.124E-02 0.685E-03 -.246E-02 -.177E+02 0.105E+03 -.162E+03 0.510E+02 -.974E+02 0.185E+03 -.333E+02 -.762E+01 -.221E+02 -.124E-02 -.685E-03 -.246E-02 0.177E+02 0.105E+03 0.162E+03 -.510E+02 -.974E+02 -.185E+03 0.333E+02 -.762E+01 0.221E+02 0.124E-02 -.685E-03 0.246E-02 -.123E+02 0.660E+02 0.109E+03 -.899E+01 -.364E+02 -.122E+03 0.213E+02 -.296E+02 0.126E+02 -.228E-02 0.263E-02 -.245E-02 0.123E+02 0.660E+02 -.109E+03 0.899E+01 -.364E+02 0.122E+03 -.213E+02 -.296E+02 -.126E+02 0.228E-02 0.263E-02 0.245E-02 0.123E+02 -.660E+02 -.109E+03 0.899E+01 0.364E+02 0.122E+03 -.213E+02 0.296E+02 -.126E+02 0.228E-02 -.263E-02 0.245E-02 -.123E+02 -.660E+02 0.109E+03 -.899E+01 0.364E+02 -.122E+03 0.213E+02 0.296E+02 0.126E+02 -.228E-02 -.263E-02 -.245E-02 -.229E+02 0.287E+02 -.304E+02 0.427E+02 -.591E+01 0.435E+02 -.198E+02 -.228E+02 -.131E+02 0.114E-02 0.247E-02 0.807E-03 0.229E+02 0.287E+02 0.304E+02 -.427E+02 -.591E+01 -.435E+02 0.198E+02 -.228E+02 0.131E+02 -.114E-02 0.247E-02 -.807E-03 0.229E+02 -.287E+02 0.304E+02 -.427E+02 0.591E+01 -.435E+02 0.198E+02 0.228E+02 0.131E+02 -.114E-02 -.247E-02 -.807E-03 -.229E+02 -.287E+02 -.304E+02 0.427E+02 0.591E+01 0.435E+02 -.198E+02 0.228E+02 -.131E+02 0.114E-02 -.247E-02 0.807E-03 0.346E+02 0.834E-05 -.577E+02 -.615E+02 -.689E-11 0.344E+02 0.269E+02 0.000E+00 0.233E+02 -.228E-03 -.109E-06 0.212E-02 -.346E+02 -.834E-05 0.577E+02 0.615E+02 0.611E-11 -.344E+02 -.269E+02 0.000E+00 -.233E+02 0.228E-03 0.109E-06 -.212E-02 -.730E+02 0.466E-06 -.720E+01 0.804E+02 0.662E-12 0.594E+01 -.754E+01 0.000E+00 0.135E+01 0.239E-03 0.223E-07 -.508E-03 0.730E+02 -.466E-06 0.720E+01 -.804E+02 -.191E-11 -.594E+01 0.754E+01 0.000E+00 -.135E+01 -.239E-03 -.223E-07 0.508E-03 0.420E+00 0.929E-06 -.962E+02 -.807E+00 0.176E-11 0.104E+03 0.303E+00 0.000E+00 -.818E+01 -.411E-03 0.142E-09 0.840E-03 -.420E+00 -.929E-06 0.962E+02 0.807E+00 -.232E-11 -.104E+03 -.303E+00 0.000E+00 0.818E+01 0.411E-03 -.143E-09 -.840E-03 -.530E+02 0.123E-05 -.346E+02 0.596E+02 -.743E-12 0.372E+02 -.670E+01 0.000E+00 -.254E+01 -.286E-03 -.166E-08 -.523E-03 0.530E+02 -.123E-05 0.346E+02 -.596E+02 0.429E-12 -.372E+02 0.670E+01 0.000E+00 0.254E+01 0.286E-03 0.166E-08 0.523E-03 0.455E+02 0.298E-05 -.923E+02 -.504E+02 -.599E-12 0.992E+02 0.478E+01 0.000E+00 -.692E+01 -.445E-03 -.252E-07 0.363E-03 -.455E+02 -.298E-05 0.923E+02 0.504E+02 0.118E-12 -.992E+02 -.478E+01 0.000E+00 0.692E+01 0.445E-03 0.252E-07 -.363E-03 -.352E+02 0.308E+02 -.475E+02 0.396E+02 -.330E+02 0.526E+02 -.435E+01 0.219E+01 -.502E+01 0.710E-04 -.126E-03 -.197E-03 0.352E+02 0.308E+02 0.475E+02 -.396E+02 -.330E+02 -.526E+02 0.435E+01 0.219E+01 0.502E+01 -.710E-04 -.126E-03 0.197E-03 0.352E+02 -.308E+02 0.475E+02 -.396E+02 0.330E+02 -.526E+02 0.435E+01 -.219E+01 0.502E+01 -.710E-04 0.126E-03 0.197E-03 -.352E+02 -.308E+02 -.475E+02 0.396E+02 0.330E+02 0.526E+02 -.435E+01 -.219E+01 -.502E+01 0.710E-04 0.126E-03 -.197E-03 0.424E+02 0.659E+02 0.212E+02 -.468E+02 -.720E+02 -.236E+02 0.443E+01 0.605E+01 0.236E+01 0.119E-03 0.436E-03 -.203E-04 -.424E+02 0.659E+02 -.212E+02 0.468E+02 -.720E+02 0.236E+02 -.443E+01 0.605E+01 -.236E+01 -.119E-03 0.436E-03 0.203E-04 -.424E+02 -.659E+02 -.212E+02 0.468E+02 0.720E+02 0.236E+02 -.443E+01 -.605E+01 -.236E+01 -.119E-03 -.436E-03 0.203E-04 0.424E+02 -.659E+02 0.212E+02 -.468E+02 0.720E+02 -.236E+02 0.443E+01 -.605E+01 0.236E+01 0.119E-03 -.436E-03 -.203E-04 -.654E+02 -.176E+02 0.409E+02 0.726E+02 0.174E+02 -.437E+02 -.721E+01 0.323E+00 0.280E+01 -.832E-03 -.462E-04 0.386E-03 0.654E+02 -.176E+02 -.409E+02 -.726E+02 0.174E+02 0.437E+02 0.721E+01 0.323E+00 -.280E+01 0.832E-03 -.461E-04 -.386E-03 0.654E+02 0.176E+02 -.409E+02 -.726E+02 -.174E+02 0.437E+02 0.721E+01 -.323E+00 -.280E+01 0.832E-03 0.462E-04 -.386E-03 -.654E+02 0.176E+02 0.409E+02 0.726E+02 -.174E+02 -.437E+02 -.721E+01 -.323E+00 0.280E+01 -.832E-03 0.461E-04 0.386E-03 -.116E+02 -.463E+02 -.242E+02 0.122E+02 0.500E+02 0.311E+02 -.554E+00 -.372E+01 -.693E+01 -.221E-04 -.486E-03 -.287E-03 0.116E+02 -.463E+02 0.242E+02 -.122E+02 0.500E+02 -.311E+02 0.554E+00 -.372E+01 0.693E+01 0.221E-04 -.486E-03 0.287E-03 0.116E+02 0.463E+02 0.242E+02 -.122E+02 -.500E+02 -.311E+02 0.554E+00 0.372E+01 0.693E+01 0.221E-04 0.486E-03 0.287E-03 -.116E+02 0.463E+02 -.242E+02 0.122E+02 -.500E+02 0.311E+02 -.554E+00 0.372E+01 -.693E+01 -.221E-04 0.486E-03 -.287E-03 -.627E+02 0.387E+02 0.456E+02 0.692E+02 -.415E+02 -.496E+02 -.657E+01 0.281E+01 0.394E+01 -.101E-03 0.470E-03 -.178E-03 0.627E+02 0.387E+02 -.456E+02 -.692E+02 -.415E+02 0.496E+02 0.657E+01 0.281E+01 -.394E+01 0.101E-03 0.470E-03 0.178E-03 0.627E+02 -.387E+02 -.456E+02 -.692E+02 0.415E+02 0.496E+02 0.657E+01 -.281E+01 -.394E+01 0.101E-03 -.470E-03 0.178E-03 -.627E+02 -.387E+02 0.456E+02 0.692E+02 0.415E+02 -.496E+02 -.657E+01 -.281E+01 0.394E+01 -.101E-03 -.470E-03 -.178E-03 0.762E+01 0.565E+02 -.260E+02 -.954E+01 -.619E+02 0.319E+02 0.195E+01 0.539E+01 -.590E+01 -.677E-05 0.463E-03 -.149E-03 -.762E+01 0.565E+02 0.260E+02 0.954E+01 -.619E+02 -.319E+02 -.195E+01 0.539E+01 0.590E+01 0.680E-05 0.463E-03 0.149E-03 -.762E+01 -.565E+02 0.260E+02 0.954E+01 0.619E+02 -.319E+02 -.195E+01 -.539E+01 0.590E+01 0.677E-05 -.463E-03 0.149E-03 0.762E+01 -.565E+02 -.260E+02 -.954E+01 0.619E+02 0.319E+02 0.195E+01 -.539E+01 -.590E+01 -.680E-05 -.463E-03 -.149E-03 -.630E+01 0.793E+02 -.272E+01 0.725E+01 -.870E+02 0.205E+01 -.973E+00 0.768E+01 0.649E+00 0.959E-04 0.257E-03 0.204E-03 0.630E+01 0.793E+02 0.272E+01 -.725E+01 -.870E+02 -.205E+01 0.973E+00 0.768E+01 -.649E+00 -.958E-04 0.257E-03 -.204E-03 0.630E+01 -.793E+02 0.272E+01 -.725E+01 0.870E+02 -.205E+01 0.973E+00 -.768E+01 -.649E+00 -.959E-04 -.257E-03 -.204E-03 -.630E+01 -.793E+02 -.272E+01 0.725E+01 0.870E+02 0.205E+01 -.973E+00 -.768E+01 0.649E+00 0.958E-04 -.257E-03 0.204E-03 0.430E+02 -.101E+02 0.198E+02 -.495E+02 0.117E+02 -.235E+02 0.661E+01 -.160E+01 0.376E+01 -.515E-03 0.486E-03 0.107E-03 -.430E+02 -.101E+02 -.198E+02 0.495E+02 0.117E+02 0.235E+02 -.661E+01 -.160E+01 -.376E+01 0.515E-03 0.486E-03 -.107E-03 -.430E+02 0.101E+02 -.198E+02 0.495E+02 -.117E+02 0.235E+02 -.661E+01 0.160E+01 -.376E+01 0.515E-03 -.486E-03 -.107E-03 0.430E+02 0.101E+02 0.198E+02 -.495E+02 -.117E+02 -.235E+02 0.661E+01 0.160E+01 0.376E+01 -.515E-03 -.486E-03 0.107E-03 -.581E+02 0.414E-05 0.126E+02 0.652E+02 -.300E-12 -.148E+02 -.704E+01 0.000E+00 0.226E+01 -.442E-03 -.120E-07 0.131E-03 0.581E+02 -.414E-05 -.126E+02 -.652E+02 0.241E-12 0.148E+02 0.704E+01 0.000E+00 -.226E+01 0.442E-03 0.120E-07 -.131E-03 0.156E+02 0.388E-06 -.803E+02 -.162E+02 -.733E-12 0.885E+02 0.631E+00 0.847E-21 -.811E+01 -.263E-03 -.508E-08 -.668E-04 -.156E+02 -.388E-06 0.803E+02 0.162E+02 0.132E-11 -.885E+02 -.631E+00 -.847E-21 0.811E+01 0.263E-03 0.508E-08 0.668E-04 ----------------------------------------------------------------------------------------------- -.844E-11 -.690E-10 -.774E-10 -.817E-13 0.192E-12 0.270E-12 0.533E-14 0.133E-13 0.888E-14 -.103E-10 0.284E-12 0.298E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27406 0.00000 3.87899 0.050552 0.000000 0.005841 5.51144 0.00000 5.42886 -0.050552 0.000000 -0.005841 2.91154 0.00000 8.68735 -0.008083 0.000000 -0.003163 15.87396 0.00000 0.62051 0.008083 0.000000 0.003163 22.75374 4.97129 7.78608 -0.004894 -0.004467 0.021430 15.70772 4.97129 1.35063 0.004894 -0.004467 -0.021430 5.86974 3.05864 1.43620 0.004894 0.004467 -0.021430 12.91576 3.05864 7.87165 -0.004894 0.004467 0.021430 9.39275 0.00000 4.65393 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.47376 4.01496 4.69671 -0.000000 0.000000 -0.000000 14.31174 4.01496 4.61114 -0.000000 0.000000 -0.000000 19.45787 4.00204 2.19127 0.001282 0.003610 -0.002996 19.00359 4.00204 6.94544 -0.001282 0.003610 0.002996 9.16561 4.02789 7.03101 -0.001282 -0.003610 0.002996 9.61989 4.02789 2.27684 0.001282 -0.003610 -0.002996 21.11985 5.29524 4.70849 -0.027866 0.049184 -0.005630 17.34160 5.29524 4.42822 0.027866 0.049184 0.005630 7.50362 2.73469 4.51379 0.027866 -0.049184 0.005630 11.28188 2.73469 4.79406 -0.027866 -0.049184 -0.005630 16.86566 2.71619 9.17796 0.023174 -0.002055 -0.005501 21.59580 2.71619 -0.04124 -0.023174 -0.002055 0.005501 11.75782 5.31374 0.04433 -0.023174 0.002055 0.005501 7.02768 5.31374 9.26353 0.023174 0.002055 -0.005501 3.91392 0.00000 2.49107 -0.031478 0.000000 -0.029889 14.87157 0.00000 6.81678 0.031478 0.000000 0.029889 2.12769 0.00000 5.54803 -0.001016 0.000000 0.015726 16.65781 0.00000 3.75982 0.001016 0.000000 -0.015726 23.15410 6.24487 1.10793 0.032251 -0.010049 0.003515 15.30736 6.24487 8.02878 -0.032251 -0.010049 -0.003515 5.46938 1.78506 8.11435 -0.032251 0.010049 -0.003515 13.31612 1.78506 1.19350 0.032251 0.010049 0.003515 20.21748 3.80239 8.55622 0.000801 0.023417 -0.019818 18.24398 3.80239 0.58049 -0.000801 0.023417 0.019818 8.40600 4.22754 0.66606 -0.000801 -0.023417 0.019818 10.37950 4.22754 8.64179 0.000801 -0.023417 -0.019818 20.71830 4.19250 3.82192 -0.006417 -0.029590 -0.029222 17.74315 4.19250 5.31479 0.006417 -0.029590 0.029222 7.90517 3.83743 5.40036 0.006417 0.029590 0.029222 10.88032 3.83743 3.90749 -0.006417 0.029590 -0.029222 20.55414 5.10232 6.05895 -0.016454 -0.033347 0.071806 17.90732 5.10232 3.07776 0.016454 -0.033347 -0.071806 8.06934 2.92760 3.16333 0.016454 0.033347 -0.071806 10.71616 2.92760 6.14452 -0.016454 0.033347 0.071806 20.66096 6.60672 4.13459 -0.000949 0.047994 -0.010236 17.80049 6.60672 5.00212 0.000949 0.047994 0.010236 7.96251 1.42320 5.08769 0.000949 -0.047994 0.010236 10.82298 1.42320 4.22016 -0.000949 -0.047994 -0.010236 20.18988 1.39350 8.93620 0.013158 0.019413 -0.023083 18.27158 1.39350 0.20052 -0.013158 0.019413 0.023083 8.43360 6.63643 0.28609 -0.013158 -0.019413 0.023083 10.35190 6.63643 9.02177 0.013158 -0.019413 -0.023083 21.08315 2.94756 1.34669 -0.017491 0.024572 -0.046308 17.37831 2.94756 7.79002 0.017491 0.024572 0.046308 7.54033 5.08237 7.87559 0.017491 -0.024572 0.046308 11.24517 5.08237 1.43226 -0.017491 -0.024572 -0.046308 22.60585 5.38530 4.80114 0.082281 -0.011367 0.032779 15.85560 5.38530 4.33557 -0.082281 -0.011367 -0.032779 6.01763 2.64463 4.42114 -0.082281 0.011367 -0.032779 12.76787 2.64463 4.88671 0.082281 0.011367 0.032779 3.38998 2.67421 0.12179 0.004106 -0.016680 0.001624 15.39552 2.67421 9.18607 -0.004106 -0.016680 -0.001624 25.23349 5.35571 9.10050 -0.004106 0.016680 -0.001624 13.22796 5.35571 0.03622 0.004106 0.016680 0.001624 0.82184 0.00000 2.10732 0.120893 0.000000 0.019809 17.96366 0.00000 7.20054 -0.120893 0.000000 -0.019809 9.91362 0.00000 6.62671 0.029808 0.000000 -0.016366 8.87188 0.00000 2.68114 -0.029808 0.000000 0.016366 3.55530 2.78823 6.10587 -0.024027 -0.029864 -0.020744 15.23020 2.78823 3.20198 0.024027 -0.029864 0.020744 25.06818 5.24169 3.11642 0.024027 0.029864 0.020744 13.39327 5.24169 6.02030 -0.024027 0.029864 -0.020744 20.16834 5.82902 1.50077 -0.031829 -0.050659 0.011439 18.29312 5.82902 7.63594 0.031829 -0.050659 -0.011439 8.45514 2.20090 7.72151 0.031829 0.050659 -0.011439 10.33036 2.20090 1.58634 -0.031829 0.050659 0.011439 19.52947 2.15774 6.15064 -0.004671 -0.034886 0.003849 18.93198 2.15774 2.98608 0.004671 -0.034886 -0.003849 9.09401 5.87219 3.07165 0.004671 0.034886 -0.003849 9.69149 5.87219 6.23621 -0.004671 0.034886 0.003849 3.57220 2.97770 3.19034 -0.049672 0.025501 -0.032131 15.21330 2.97770 6.11751 0.049672 0.025501 0.032131 25.05128 5.05223 6.03194 0.049672 -0.025501 0.032131 13.41017 5.05223 3.10477 -0.049672 -0.025501 -0.032131 12.13293 0.00000 7.91398 0.011635 0.000000 0.028028 6.65257 0.00000 1.39387 -0.011635 0.000000 -0.028028 1.80315 0.00000 1.94478 -0.179018 0.000000 0.039769 16.98235 0.00000 7.36307 0.179018 0.000000 -0.039769 0.78904 0.00000 3.08781 -0.095739 0.000000 -0.067405 17.99646 0.00000 6.22004 0.095739 0.000000 0.067405 10.84631 0.00000 6.99673 -0.053129 0.000000 0.017909 7.93919 0.00000 2.31112 0.053129 0.000000 -0.017909 9.36411 0.00000 7.42908 -0.086624 0.000000 -0.055101 9.42139 0.00000 1.87877 0.086624 0.000000 0.055101 4.17525 2.44681 6.82274 0.013279 -0.003931 -0.026289 14.61024 2.44681 2.48511 -0.013279 -0.003931 0.026289 24.44822 5.58312 2.39954 -0.013279 0.003931 0.026289 14.01323 5.58312 6.73717 0.013279 0.003931 -0.026289 3.01251 2.01526 5.82063 0.022320 -0.014994 0.004668 15.77299 2.01526 3.48722 -0.022320 -0.014994 -0.004668 25.61097 6.01467 3.40165 -0.022320 0.014994 -0.004668 12.85049 6.01467 5.73506 0.022320 0.014994 0.004668 21.09987 5.79180 1.16593 -0.027018 0.016012 -0.046412 17.36159 5.79180 7.97079 0.027018 0.016012 0.046412 7.52361 2.23813 8.05636 0.027018 -0.016012 0.046412 11.26189 2.23813 1.25150 -0.027018 -0.016012 -0.046412 20.26104 6.29157 2.36863 0.038231 0.015863 -0.018272 18.20041 6.29157 6.76809 -0.038231 0.015863 0.018272 8.36243 1.73836 6.85366 -0.038231 -0.015863 0.018272 10.42307 1.73836 2.45419 0.038231 -0.015863 -0.018272 20.32553 1.81045 5.69728 -0.044749 0.055941 -0.011205 18.13592 1.81045 3.43944 0.044749 0.055941 0.011205 8.29794 6.21948 3.52501 0.044749 -0.055941 0.011205 10.48755 6.21948 5.78284 -0.044749 -0.055941 -0.011205 19.31831 1.50271 6.84712 0.019730 0.056165 0.009269 19.14315 1.50271 2.28959 -0.019730 0.056165 -0.009269 9.30517 6.52721 2.37516 -0.019730 -0.056165 -0.009269 9.48033 6.52721 6.93269 0.019730 -0.056165 0.009269 3.68788 2.00031 3.10162 0.001296 -0.002826 -0.009381 15.09762 2.00031 6.20623 -0.001296 -0.002826 0.009381 24.93560 6.02962 6.12066 -0.001296 0.002826 0.009381 13.52586 6.02962 3.01605 0.001296 0.002826 -0.009381 22.40320 3.16740 2.53474 0.050787 -0.008943 0.036901 16.05825 3.16740 6.60197 -0.050787 -0.008943 -0.036901 6.22027 4.86252 6.68754 -0.050787 0.008943 -0.036901 12.56522 4.86252 2.62031 0.050787 0.008943 0.036901 13.08748 0.00000 7.63748 0.001187 0.000000 0.017461 5.69802 0.00000 1.67037 -0.001187 0.000000 -0.017461 12.08194 0.00000 8.89362 0.028231 0.000000 0.002442 6.70356 0.00000 0.41423 -0.028231 0.000000 -0.002442 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6085175020 eV energy without entropy= -688.6085175020 energy(sigma->0) = -688.60851750 d Force = 0.8247128E-02[ 0.600E-02, 0.105E-01] d Energy = 0.8492983E-02-0.246E-03 d Force =-0.3350240E+01[-0.334E+01,-0.336E+01] d Ewald =-0.1952215E+01-0.140E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008493 1 .order -0.008488 -0.010782 -0.006194 (g-gl).g = 0.280E-01 g.g = 0.240E-01 gl.gl = 0.328E-01 g(Force) = 0.230E-01 g(Stress)= 0.994E-03 ortho = 0.159E-03 gamma = 0.85148 trial = 0.44734 opt step = 1.05119 (harmonic = 1.05119) maximal distance =0.02005140 next E = -688.612693 (d E = -0.01267) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8585392E-02 (-0.4725020E+00) number of electron 560.0000037 magnetization augmentation part 35.1385695 magnetization free energy = -0.676068559837E+03 energy without entropy= -0.676068559837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.8763112E-02 (-0.1042101E-01) number of electron 560.0000037 magnetization augmentation part 35.1413887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0462 1.0462 free energy = -0.676077322948E+03 energy without entropy= -0.676077322948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.7882051E-03 (-0.2128072E-03) number of electron 560.0000037 magnetization augmentation part 35.1447276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5421 1.0226 2.0616 free energy = -0.676076534743E+03 energy without entropy= -0.676076534743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5234297E-04 (-0.1688440E-03) number of electron 560.0000037 magnetization augmentation part 35.1451612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4797 2.3558 1.0416 1.0416 free energy = -0.676076482400E+03 energy without entropy= -0.676076482400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.8311217E-05 (-0.2796307E-04) number of electron 560.0000037 magnetization augmentation part 35.1443009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 2.4546 1.1339 1.1339 0.7996 free energy = -0.676076474089E+03 energy without entropy= -0.676076474089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1963723E-05 (-0.5173888E-05) number of electron 560.0000037 magnetization augmentation part 35.1443009 magnetization free energy = -0.676076476053E+03 energy without entropy= -0.676076476053E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3486 2 -35.3486 3 -35.0822 4 -35.0822 5 -34.8698 6 -34.8698 7 -34.8698 8 -34.8698 9 -38.8852 10 -39.4250 11 -38.8524 12 -38.8524 13 -38.8385 14 -38.8385 15 -38.8385 16 -38.8385 17 -94.9626 18 -94.9626 19 -94.9626 20 -94.9626 21 -94.7437 22 -94.7437 23 -94.7437 24 -94.7437 25 -93.8314 26 -93.8314 27 -93.5248 28 -93.5248 29 -93.1724 30 -93.1724 31 -93.1724 32 -93.1724 33 -74.3165 34 -74.3165 35 -74.3165 36 -74.3165 37 -74.4434 38 -74.4434 39 -74.4434 40 -74.4434 41 -74.4915 42 -74.4915 43 -74.4915 44 -74.4915 45 -74.6541 46 -74.6541 47 -74.6541 48 -74.6541 49 -74.4659 50 -74.4659 51 -74.4659 52 -74.4659 53 -74.4036 54 -74.4036 55 -74.4036 56 -74.4036 57 -74.5457 58 -74.5457 59 -74.5457 60 -74.5457 61 -74.0625 62 -74.0625 63 -74.0625 64 -74.0625 65 -75.4841 66 -75.4841 67 -74.6936 68 -74.6936 69 -75.0698 70 -75.0698 71 -75.0698 72 -75.0698 73 -74.5914 74 -74.5914 75 -74.5914 76 -74.5914 77 -75.0633 78 -75.0633 79 -75.0633 80 -75.0633 81 -74.9285 82 -74.9285 83 -74.9285 84 -74.9285 85 -74.9244 86 -74.9244 87 -38.7807 88 -38.7807 89 -39.2028 90 -39.2028 91 -37.7834 92 -37.7834 93 -38.7664 94 -38.7664 95 -38.1559 96 -38.1560 97 -38.1559 98 -38.1560 99 -38.6783 100 -38.6784 101 -38.6783 102 -38.6784 103 -37.9828 104 -37.9828 105 -37.9828 106 -37.9828 107 -38.2500 108 -38.2501 109 -38.2500 110 -38.2501 111 -38.6978 112 -38.6978 113 -38.6978 114 -38.6978 115 -38.7606 116 -38.7606 117 -38.7606 118 -38.7606 119 -38.4735 120 -38.4735 121 -38.4735 122 -38.4735 123 -38.1470 124 -38.1470 125 -38.1470 126 -38.1470 127 -38.3869 128 -38.3869 129 -38.5825 130 -38.5825 E-fermi : -0.1661 XC(G=0): -8.6371 alpha+bet : -7.8742 Fermi energy: -0.1660591206 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0716 2.00000 2 -28.0716 2.00000 3 -27.8180 2.00000 4 -27.8180 2.00000 5 -27.6042 2.00000 6 -27.6041 2.00000 7 -27.5979 2.00000 8 -27.5978 2.00000 9 -23.4748 2.00000 10 -23.4658 2.00000 11 -23.4071 2.00000 12 -23.4044 2.00000 13 -23.1632 2.00000 14 -23.1547 2.00000 15 -23.0981 2.00000 16 -23.0915 2.00000 17 -20.1993 2.00000 18 -20.1833 2.00000 19 -19.8046 2.00000 20 -19.7934 2.00000 21 -19.7862 2.00000 22 -19.7794 2.00000 23 -19.7781 2.00000 24 -19.7634 2.00000 25 -19.7203 2.00000 26 -19.7073 2.00000 27 -19.6814 2.00000 28 -19.6788 2.00000 29 -19.6112 2.00000 30 -19.6085 2.00000 31 -19.5517 2.00000 32 -19.5458 2.00000 33 -19.4981 2.00000 34 -19.4770 2.00000 35 -19.4659 2.00000 36 -19.4147 2.00000 37 -19.2908 2.00000 38 -19.2559 2.00000 39 -19.2152 2.00000 40 -19.2142 2.00000 41 -19.2044 2.00000 42 -19.2042 2.00000 43 -19.1771 2.00000 44 -19.1523 2.00000 45 -19.1464 2.00000 46 -19.1263 2.00000 47 -19.0888 2.00000 48 -19.0744 2.00000 49 -19.0366 2.00000 50 -19.0319 2.00000 51 -19.0070 2.00000 52 -18.9799 2.00000 53 -18.9641 2.00000 54 -18.9537 2.00000 55 -18.9253 2.00000 56 -18.8984 2.00000 57 -18.8939 2.00000 58 -18.8925 2.00000 59 -18.8602 2.00000 60 -18.8353 2.00000 61 -18.7975 2.00000 62 -18.7733 2.00000 63 -13.5132 2.00000 64 -13.5115 2.00000 65 -13.0716 2.00000 66 -13.0712 2.00000 67 -12.9414 2.00000 68 -12.9391 2.00000 69 -12.8080 2.00000 70 -12.8059 2.00000 71 -11.5980 2.00000 72 -11.5978 2.00000 73 -11.5677 2.00000 74 -11.5656 2.00000 75 -11.5465 2.00000 76 -11.5463 2.00000 77 -11.3606 2.00000 78 -11.3602 2.00000 79 -11.3150 2.00000 80 -11.3113 2.00000 81 -11.3036 2.00000 82 -11.3025 2.00000 83 -11.1904 2.00000 84 -11.1823 2.00000 85 -11.1536 2.00000 86 -11.1463 2.00000 87 -11.1217 2.00000 88 -11.1193 2.00000 89 -11.1018 2.00000 90 -11.1002 2.00000 91 -11.0981 2.00000 92 -11.0977 2.00000 93 -11.0842 2.00000 94 -11.0840 2.00000 95 -9.4693 2.00000 96 -9.2896 2.00000 97 -9.2468 2.00000 98 -9.1625 2.00000 99 -9.0661 2.00000 100 -8.8757 2.00000 101 -8.8507 2.00000 102 -8.7053 2.00000 103 -8.0784 2.00000 104 -8.0295 2.00000 105 -7.7750 2.00000 106 -7.7226 2.00000 107 -7.6769 2.00000 108 -7.6566 2.00000 109 -7.6558 2.00000 110 -7.6228 2.00000 111 -7.6045 2.00000 112 -7.5379 2.00000 113 -7.5349 2.00000 114 -7.5056 2.00000 115 -7.4905 2.00000 116 -7.4751 2.00000 117 -7.4443 2.00000 118 -7.3867 2.00000 119 -7.3380 2.00000 120 -7.3322 2.00000 121 -7.2385 2.00000 122 -7.1976 2.00000 123 -7.0926 2.00000 124 -7.0118 2.00000 125 -7.0006 2.00000 126 -6.9582 2.00000 127 -6.9418 2.00000 128 -6.8801 2.00000 129 -6.8122 2.00000 130 -6.7419 2.00000 131 -6.6273 2.00000 132 -6.6256 2.00000 133 -6.6173 2.00000 134 -6.6000 2.00000 135 -6.5296 2.00000 136 -6.4991 2.00000 137 -6.4356 2.00000 138 -6.3927 2.00000 139 -6.3579 2.00000 140 -6.2654 2.00000 141 -6.2421 2.00000 142 -6.2058 2.00000 143 -6.1204 2.00000 144 -6.1104 2.00000 145 -5.9986 2.00000 146 -5.9755 2.00000 147 -5.7915 2.00000 148 -5.7474 2.00000 149 -5.3755 2.00000 150 -5.3118 2.00000 151 -5.2849 2.00000 152 -5.2470 2.00000 153 -5.2455 2.00000 154 -5.1898 2.00000 155 -4.9587 2.00000 156 -4.8723 2.00000 157 -4.8579 2.00000 158 -4.6817 2.00000 159 -4.6701 2.00000 160 -4.6276 2.00000 161 -4.5685 2.00000 162 -4.4307 2.00000 163 -4.4299 2.00000 164 -4.4071 2.00000 165 -4.2696 2.00000 166 -4.2604 2.00000 167 -4.0745 2.00000 168 -4.0551 2.00000 169 -3.7782 2.00000 170 -3.6613 2.00000 171 -3.6538 2.00000 172 -3.6503 2.00000 173 -3.5512 2.00000 174 -3.5225 2.00000 175 -3.5194 2.00000 176 -3.4929 2.00000 177 -3.4741 2.00000 178 -3.4442 2.00000 179 -3.4191 2.00000 180 -3.3937 2.00000 181 -3.3808 2.00000 182 -3.3288 2.00000 183 -3.2954 2.00000 184 -3.2591 2.00000 185 -3.2521 2.00000 186 -3.2437 2.00000 187 -3.1965 2.00000 188 -3.1531 2.00000 189 -3.1119 2.00000 190 -3.0981 2.00000 191 -3.0460 2.00000 192 -3.0352 2.00000 193 -2.9885 2.00000 194 -2.9728 2.00000 195 -2.9583 2.00000 196 -2.8818 2.00000 197 -2.8711 2.00000 198 -2.8634 2.00000 199 -2.8163 2.00000 200 -2.7872 2.00000 201 -2.7588 2.00000 202 -2.6875 2.00000 203 -2.6288 2.00000 204 -2.6080 2.00000 205 -2.6010 2.00000 206 -2.5728 2.00000 207 -2.5440 2.00000 208 -2.5159 2.00000 209 -2.4457 2.00000 210 -2.4011 2.00000 211 -2.3753 2.00000 212 -2.3211 2.00000 213 -2.3137 2.00000 214 -2.2583 2.00000 215 -2.1471 2.00000 216 -2.1265 2.00000 217 -2.0607 2.00000 218 -2.0410 2.00000 219 -2.0270 2.00000 220 -1.9423 2.00000 221 -1.8876 2.00000 222 -1.8874 2.00000 223 -1.8073 2.00000 224 -1.8060 2.00000 225 -1.8042 2.00000 226 -1.7924 2.00000 227 -1.7643 2.00000 228 -1.7329 2.00000 229 -1.6842 2.00000 230 -1.6517 2.00000 231 -1.6180 2.00000 232 -1.6064 2.00000 233 -1.5686 2.00000 234 -1.5510 2.00000 235 -1.5019 2.00000 236 -1.4957 2.00000 237 -1.3684 2.00000 238 -1.3652 2.00000 239 -1.3539 2.00000 240 -1.3270 2.00000 241 -1.2550 2.00000 242 -1.2488 2.00000 243 -1.2485 2.00000 244 -1.2485 2.00000 245 -1.2143 2.00000 246 -1.1592 2.00000 247 -1.1505 2.00000 248 -1.1444 2.00000 249 -1.1107 2.00000 250 -1.0888 2.00000 251 -1.0813 2.00000 252 -1.0142 2.00000 253 -1.0099 2.00000 254 -1.0091 2.00000 255 -0.9897 2.00000 256 -0.9733 2.00000 257 -0.9701 2.00000 258 -0.9482 2.00000 259 -0.9153 2.00000 260 -0.9149 2.00000 261 -0.9013 2.00000 262 -0.8911 2.00000 263 -0.8740 2.00000 264 -0.8473 2.00000 265 -0.8342 2.00000 266 -0.8298 2.00000 267 -0.8264 2.00000 268 -0.8042 2.00000 269 -0.7953 2.00000 270 -0.7671 2.00000 271 -0.7314 2.00000 272 -0.7188 2.00000 273 -0.7105 2.00000 274 -0.6955 2.00000 275 -0.6061 2.00000 276 -0.5995 2.00000 277 -0.5901 2.00000 278 -0.5859 2.00000 279 -0.4396 2.00000 280 -0.4164 2.00000 281 4.6006 0.00000 282 5.7404 0.00000 283 5.8633 0.00000 284 6.2912 0.00000 285 6.5027 0.00000 286 6.5128 0.00000 287 6.5388 0.00000 288 6.7016 0.00000 289 6.7465 0.00000 290 6.8159 0.00000 291 7.0301 0.00000 292 7.0662 0.00000 293 7.0775 0.00000 294 7.1653 0.00000 295 7.2537 0.00000 296 7.2638 0.00000 297 7.3612 0.00000 298 7.4178 0.00000 299 7.4416 0.00000 300 7.5423 0.00000 301 7.6683 0.00000 302 7.6933 0.00000 303 7.7105 0.00000 304 7.7175 0.00000 305 7.8139 0.00000 306 7.8266 0.00000 307 7.8486 0.00000 308 7.8543 0.00000 309 7.8865 0.00000 310 7.9886 0.00000 311 7.9916 0.00000 312 8.0077 0.00000 313 8.0119 0.00000 314 8.1111 0.00000 315 8.1201 0.00000 316 8.1660 0.00000 317 8.1905 0.00000 318 8.1927 0.00000 319 8.2097 0.00000 320 8.2665 0.00000 321 8.2701 0.00000 322 8.2703 0.00000 323 8.3020 0.00000 324 8.3695 0.00000 325 8.4274 0.00000 326 8.4527 0.00000 327 8.5406 0.00000 328 8.5608 0.00000 329 8.5656 0.00000 330 8.6225 0.00000 331 8.6407 0.00000 332 8.6600 0.00000 333 8.6738 0.00000 334 8.6959 0.00000 335 8.7659 0.00000 336 8.7663 0.00000 337 8.7783 0.00000 338 8.7843 0.00000 339 8.8152 0.00000 340 8.8222 0.00000 341 8.8988 0.00000 342 8.9031 0.00000 343 8.9127 0.00000 344 9.0155 0.00000 345 9.0253 0.00000 346 9.0313 0.00000 347 9.0430 0.00000 348 9.0644 0.00000 349 9.1010 0.00000 350 9.1823 0.00000 351 9.1889 0.00000 352 9.2228 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0716 2.00000 2 -28.0716 2.00000 3 -27.8180 2.00000 4 -27.8180 2.00000 5 -27.6041 2.00000 6 -27.6041 2.00000 7 -27.5978 2.00000 8 -27.5978 2.00000 9 -23.4740 2.00000 10 -23.4666 2.00000 11 -23.4079 2.00000 12 -23.4035 2.00000 13 -23.1636 2.00000 14 -23.1542 2.00000 15 -23.0975 2.00000 16 -23.0920 2.00000 17 -20.1993 2.00000 18 -20.1832 2.00000 19 -19.8038 2.00000 20 -19.7891 2.00000 21 -19.7887 2.00000 22 -19.7821 2.00000 23 -19.7808 2.00000 24 -19.7591 2.00000 25 -19.7233 2.00000 26 -19.7044 2.00000 27 -19.6810 2.00000 28 -19.6797 2.00000 29 -19.6113 2.00000 30 -19.6106 2.00000 31 -19.5489 2.00000 32 -19.5481 2.00000 33 -19.4975 2.00000 34 -19.4779 2.00000 35 -19.4645 2.00000 36 -19.4153 2.00000 37 -19.2854 2.00000 38 -19.2619 2.00000 39 -19.2195 2.00000 40 -19.2089 2.00000 41 -19.2047 2.00000 42 -19.2046 2.00000 43 -19.1772 2.00000 44 -19.1570 2.00000 45 -19.1415 2.00000 46 -19.1211 2.00000 47 -19.0954 2.00000 48 -19.0764 2.00000 49 -19.0321 2.00000 50 -19.0257 2.00000 51 -19.0127 2.00000 52 -18.9810 2.00000 53 -18.9648 2.00000 54 -18.9522 2.00000 55 -18.9266 2.00000 56 -18.8982 2.00000 57 -18.8945 2.00000 58 -18.8913 2.00000 59 -18.8598 2.00000 60 -18.8356 2.00000 61 -18.7979 2.00000 62 -18.7731 2.00000 63 -13.5124 2.00000 64 -13.5122 2.00000 65 -13.0717 2.00000 66 -13.0711 2.00000 67 -12.9406 2.00000 68 -12.9400 2.00000 69 -12.8071 2.00000 70 -12.8066 2.00000 71 -11.5982 2.00000 72 -11.5977 2.00000 73 -11.5671 2.00000 74 -11.5662 2.00000 75 -11.5464 2.00000 76 -11.5463 2.00000 77 -11.3604 2.00000 78 -11.3603 2.00000 79 -11.3140 2.00000 80 -11.3130 2.00000 81 -11.3034 2.00000 82 -11.3027 2.00000 83 -11.1868 2.00000 84 -11.1865 2.00000 85 -11.1496 2.00000 86 -11.1495 2.00000 87 -11.1205 2.00000 88 -11.1204 2.00000 89 -11.1013 2.00000 90 -11.1007 2.00000 91 -11.0982 2.00000 92 -11.0979 2.00000 93 -11.0841 2.00000 94 -11.0841 2.00000 95 -9.4407 2.00000 96 -9.3632 2.00000 97 -9.2185 2.00000 98 -9.1285 2.00000 99 -9.0536 2.00000 100 -8.9269 2.00000 101 -8.8235 2.00000 102 -8.7151 2.00000 103 -8.0780 2.00000 104 -8.0306 2.00000 105 -7.7661 2.00000 106 -7.7352 2.00000 107 -7.6687 2.00000 108 -7.6656 2.00000 109 -7.6563 2.00000 110 -7.6287 2.00000 111 -7.5742 2.00000 112 -7.5684 2.00000 113 -7.5190 2.00000 114 -7.5169 2.00000 115 -7.4696 2.00000 116 -7.4642 2.00000 117 -7.4114 2.00000 118 -7.3999 2.00000 119 -7.3633 2.00000 120 -7.3318 2.00000 121 -7.1926 2.00000 122 -7.1632 2.00000 123 -7.1255 2.00000 124 -7.0996 2.00000 125 -7.0296 2.00000 126 -7.0024 2.00000 127 -6.9314 2.00000 128 -6.8636 2.00000 129 -6.7277 2.00000 130 -6.7206 2.00000 131 -6.6820 2.00000 132 -6.6500 2.00000 133 -6.5878 2.00000 134 -6.5411 2.00000 135 -6.5291 2.00000 136 -6.4986 2.00000 137 -6.4627 2.00000 138 -6.4266 2.00000 139 -6.3356 2.00000 140 -6.2876 2.00000 141 -6.2309 2.00000 142 -6.2070 2.00000 143 -6.1144 2.00000 144 -6.1123 2.00000 145 -6.0026 2.00000 146 -5.9688 2.00000 147 -5.7859 2.00000 148 -5.7544 2.00000 149 -5.3587 2.00000 150 -5.3262 2.00000 151 -5.2791 2.00000 152 -5.2527 2.00000 153 -5.2497 2.00000 154 -5.1995 2.00000 155 -4.9194 2.00000 156 -4.9093 2.00000 157 -4.7961 2.00000 158 -4.7461 2.00000 159 -4.6530 2.00000 160 -4.6414 2.00000 161 -4.5205 2.00000 162 -4.4573 2.00000 163 -4.4292 2.00000 164 -4.4155 2.00000 165 -4.2769 2.00000 166 -4.2601 2.00000 167 -4.0807 2.00000 168 -4.0488 2.00000 169 -3.7954 2.00000 170 -3.6753 2.00000 171 -3.6335 2.00000 172 -3.6313 2.00000 173 -3.5568 2.00000 174 -3.5355 2.00000 175 -3.5106 2.00000 176 -3.5059 2.00000 177 -3.4727 2.00000 178 -3.4670 2.00000 179 -3.4286 2.00000 180 -3.4096 2.00000 181 -3.3647 2.00000 182 -3.3335 2.00000 183 -3.2718 2.00000 184 -3.2661 2.00000 185 -3.2330 2.00000 186 -3.2189 2.00000 187 -3.1909 2.00000 188 -3.1453 2.00000 189 -3.1254 2.00000 190 -3.1092 2.00000 191 -3.0486 2.00000 192 -3.0102 2.00000 193 -2.9906 2.00000 194 -2.9623 2.00000 195 -2.9520 2.00000 196 -2.9276 2.00000 197 -2.8791 2.00000 198 -2.8730 2.00000 199 -2.8340 2.00000 200 -2.7696 2.00000 201 -2.7200 2.00000 202 -2.6953 2.00000 203 -2.6145 2.00000 204 -2.6103 2.00000 205 -2.5909 2.00000 206 -2.5823 2.00000 207 -2.5337 2.00000 208 -2.5190 2.00000 209 -2.4457 2.00000 210 -2.4120 2.00000 211 -2.3519 2.00000 212 -2.3487 2.00000 213 -2.2841 2.00000 214 -2.2758 2.00000 215 -2.1350 2.00000 216 -2.1172 2.00000 217 -2.0767 2.00000 218 -2.0651 2.00000 219 -2.0140 2.00000 220 -1.9633 2.00000 221 -1.9068 2.00000 222 -1.8994 2.00000 223 -1.8305 2.00000 224 -1.8132 2.00000 225 -1.7678 2.00000 226 -1.7528 2.00000 227 -1.7508 2.00000 228 -1.7019 2.00000 229 -1.6926 2.00000 230 -1.6751 2.00000 231 -1.6448 2.00000 232 -1.5925 2.00000 233 -1.5711 2.00000 234 -1.5288 2.00000 235 -1.5134 2.00000 236 -1.4888 2.00000 237 -1.3831 2.00000 238 -1.3480 2.00000 239 -1.3373 2.00000 240 -1.3211 2.00000 241 -1.2680 2.00000 242 -1.2630 2.00000 243 -1.2611 2.00000 244 -1.2537 2.00000 245 -1.2150 2.00000 246 -1.1608 2.00000 247 -1.1532 2.00000 248 -1.1323 2.00000 249 -1.1014 2.00000 250 -1.0924 2.00000 251 -1.0631 2.00000 252 -1.0539 2.00000 253 -1.0341 2.00000 254 -1.0239 2.00000 255 -0.9781 2.00000 256 -0.9621 2.00000 257 -0.9589 2.00000 258 -0.9410 2.00000 259 -0.9263 2.00000 260 -0.9035 2.00000 261 -0.8914 2.00000 262 -0.8835 2.00000 263 -0.8652 2.00000 264 -0.8499 2.00000 265 -0.8382 2.00000 266 -0.8178 2.00000 267 -0.8132 2.00000 268 -0.8100 2.00000 269 -0.7827 2.00000 270 -0.7702 2.00000 271 -0.7512 2.00000 272 -0.7488 2.00000 273 -0.7118 2.00000 274 -0.6936 2.00000 275 -0.6388 2.00000 276 -0.6015 2.00000 277 -0.5945 2.00000 278 -0.5283 2.00000 279 -0.4454 2.00000 280 -0.4318 2.00000 281 4.9077 0.00000 282 5.1732 0.00000 283 6.0285 0.00000 284 6.1876 0.00000 285 6.3979 0.00000 286 6.5721 0.00000 287 6.5799 0.00000 288 6.6557 0.00000 289 6.8737 0.00000 290 6.8887 0.00000 291 7.0589 0.00000 292 7.0844 0.00000 293 7.2161 0.00000 294 7.2501 0.00000 295 7.2692 0.00000 296 7.3303 0.00000 297 7.3712 0.00000 298 7.4538 0.00000 299 7.4556 0.00000 300 7.5223 0.00000 301 7.6193 0.00000 302 7.6513 0.00000 303 7.6690 0.00000 304 7.7000 0.00000 305 7.7400 0.00000 306 7.7835 0.00000 307 7.8546 0.00000 308 7.8905 0.00000 309 7.9296 0.00000 310 7.9620 0.00000 311 7.9689 0.00000 312 7.9980 0.00000 313 8.0083 0.00000 314 8.0684 0.00000 315 8.0834 0.00000 316 8.1477 0.00000 317 8.1528 0.00000 318 8.1757 0.00000 319 8.2249 0.00000 320 8.2296 0.00000 321 8.2931 0.00000 322 8.2990 0.00000 323 8.3825 0.00000 324 8.3877 0.00000 325 8.4154 0.00000 326 8.4488 0.00000 327 8.4737 0.00000 328 8.4962 0.00000 329 8.5485 0.00000 330 8.5592 0.00000 331 8.5749 0.00000 332 8.6389 0.00000 333 8.6673 0.00000 334 8.6748 0.00000 335 8.7428 0.00000 336 8.7529 0.00000 337 8.7697 0.00000 338 8.8051 0.00000 339 8.8675 0.00000 340 8.8815 0.00000 341 8.9234 0.00000 342 8.9236 0.00000 343 8.9829 0.00000 344 8.9942 0.00000 345 9.0024 0.00000 346 9.0131 0.00000 347 9.0854 0.00000 348 9.1312 0.00000 349 9.1647 0.00000 350 9.1650 0.00000 351 9.1750 0.00000 352 9.2093 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0716 2.00000 2 -28.0716 2.00000 3 -27.8180 2.00000 4 -27.8180 2.00000 5 -27.6042 2.00000 6 -27.6041 2.00000 7 -27.5979 2.00000 8 -27.5978 2.00000 9 -23.4732 2.00000 10 -23.4674 2.00000 11 -23.4088 2.00000 12 -23.4027 2.00000 13 -23.1641 2.00000 14 -23.1538 2.00000 15 -23.0971 2.00000 16 -23.0926 2.00000 17 -20.1994 2.00000 18 -20.1832 2.00000 19 -19.7981 2.00000 20 -19.7935 2.00000 21 -19.7888 2.00000 22 -19.7807 2.00000 23 -19.7775 2.00000 24 -19.7667 2.00000 25 -19.7262 2.00000 26 -19.6980 2.00000 27 -19.6824 2.00000 28 -19.6798 2.00000 29 -19.6161 2.00000 30 -19.6079 2.00000 31 -19.5494 2.00000 32 -19.5475 2.00000 33 -19.4968 2.00000 34 -19.4787 2.00000 35 -19.4641 2.00000 36 -19.4153 2.00000 37 -19.2790 2.00000 38 -19.2664 2.00000 39 -19.2277 2.00000 40 -19.2077 2.00000 41 -19.2051 2.00000 42 -19.2008 2.00000 43 -19.1738 2.00000 44 -19.1607 2.00000 45 -19.1379 2.00000 46 -19.1246 2.00000 47 -19.1016 2.00000 48 -19.0642 2.00000 49 -19.0355 2.00000 50 -19.0211 2.00000 51 -19.0194 2.00000 52 -18.9806 2.00000 53 -18.9651 2.00000 54 -18.9518 2.00000 55 -18.9260 2.00000 56 -18.8979 2.00000 57 -18.8959 2.00000 58 -18.8903 2.00000 59 -18.8595 2.00000 60 -18.8360 2.00000 61 -18.7983 2.00000 62 -18.7728 2.00000 63 -13.5129 2.00000 64 -13.5118 2.00000 65 -13.0721 2.00000 66 -13.0706 2.00000 67 -12.9408 2.00000 68 -12.9396 2.00000 69 -12.8083 2.00000 70 -12.8053 2.00000 71 -11.5985 2.00000 72 -11.5976 2.00000 73 -11.5668 2.00000 74 -11.5665 2.00000 75 -11.5466 2.00000 76 -11.5462 2.00000 77 -11.3605 2.00000 78 -11.3602 2.00000 79 -11.3140 2.00000 80 -11.3127 2.00000 81 -11.3035 2.00000 82 -11.3031 2.00000 83 -11.1907 2.00000 84 -11.1816 2.00000 85 -11.1531 2.00000 86 -11.1476 2.00000 87 -11.1220 2.00000 88 -11.1189 2.00000 89 -11.1022 2.00000 90 -11.0995 2.00000 91 -11.0986 2.00000 92 -11.0976 2.00000 93 -11.0842 2.00000 94 -11.0841 2.00000 95 -9.4721 2.00000 96 -9.2777 2.00000 97 -9.2300 2.00000 98 -9.1339 2.00000 99 -9.0916 2.00000 100 -8.9159 2.00000 101 -8.8946 2.00000 102 -8.6463 2.00000 103 -8.0774 2.00000 104 -8.0349 2.00000 105 -7.7577 2.00000 106 -7.7419 2.00000 107 -7.6841 2.00000 108 -7.6774 2.00000 109 -7.6306 2.00000 110 -7.6259 2.00000 111 -7.6195 2.00000 112 -7.5381 2.00000 113 -7.5229 2.00000 114 -7.5006 2.00000 115 -7.4558 2.00000 116 -7.4533 2.00000 117 -7.4454 2.00000 118 -7.3825 2.00000 119 -7.3548 2.00000 120 -7.3356 2.00000 121 -7.2239 2.00000 122 -7.1818 2.00000 123 -7.1338 2.00000 124 -7.0526 2.00000 125 -7.0273 2.00000 126 -6.9798 2.00000 127 -6.9434 2.00000 128 -6.8380 2.00000 129 -6.8308 2.00000 130 -6.7522 2.00000 131 -6.6187 2.00000 132 -6.6023 2.00000 133 -6.5902 2.00000 134 -6.5413 2.00000 135 -6.5173 2.00000 136 -6.5041 2.00000 137 -6.4633 2.00000 138 -6.4507 2.00000 139 -6.3542 2.00000 140 -6.2705 2.00000 141 -6.2331 2.00000 142 -6.1992 2.00000 143 -6.1225 2.00000 144 -6.1090 2.00000 145 -6.0097 2.00000 146 -5.9595 2.00000 147 -5.7802 2.00000 148 -5.7612 2.00000 149 -5.3717 2.00000 150 -5.2954 2.00000 151 -5.2881 2.00000 152 -5.2838 2.00000 153 -5.2189 2.00000 154 -5.2051 2.00000 155 -4.9439 2.00000 156 -4.8890 2.00000 157 -4.7799 2.00000 158 -4.7206 2.00000 159 -4.7101 2.00000 160 -4.6141 2.00000 161 -4.5104 2.00000 162 -4.4998 2.00000 163 -4.4298 2.00000 164 -4.3929 2.00000 165 -4.2829 2.00000 166 -4.2630 2.00000 167 -4.0785 2.00000 168 -4.0480 2.00000 169 -3.8081 2.00000 170 -3.6516 2.00000 171 -3.6447 2.00000 172 -3.6434 2.00000 173 -3.5521 2.00000 174 -3.5381 2.00000 175 -3.5115 2.00000 176 -3.5043 2.00000 177 -3.4770 2.00000 178 -3.4354 2.00000 179 -3.4327 2.00000 180 -3.4220 2.00000 181 -3.3856 2.00000 182 -3.3242 2.00000 183 -3.2738 2.00000 184 -3.2678 2.00000 185 -3.2393 2.00000 186 -3.2136 2.00000 187 -3.1647 2.00000 188 -3.1524 2.00000 189 -3.1511 2.00000 190 -3.0940 2.00000 191 -3.0402 2.00000 192 -3.0392 2.00000 193 -2.9748 2.00000 194 -2.9715 2.00000 195 -2.9300 2.00000 196 -2.9134 2.00000 197 -2.9080 2.00000 198 -2.8754 2.00000 199 -2.7811 2.00000 200 -2.7645 2.00000 201 -2.7299 2.00000 202 -2.6715 2.00000 203 -2.6242 2.00000 204 -2.6113 2.00000 205 -2.6010 2.00000 206 -2.5925 2.00000 207 -2.5598 2.00000 208 -2.4918 2.00000 209 -2.4433 2.00000 210 -2.4215 2.00000 211 -2.3933 2.00000 212 -2.3142 2.00000 213 -2.2806 2.00000 214 -2.2645 2.00000 215 -2.1560 2.00000 216 -2.1065 2.00000 217 -2.0631 2.00000 218 -2.0538 2.00000 219 -2.0424 2.00000 220 -1.9715 2.00000 221 -1.8917 2.00000 222 -1.8619 2.00000 223 -1.8405 2.00000 224 -1.8063 2.00000 225 -1.8053 2.00000 226 -1.7630 2.00000 227 -1.7518 2.00000 228 -1.7375 2.00000 229 -1.6888 2.00000 230 -1.6578 2.00000 231 -1.6415 2.00000 232 -1.5749 2.00000 233 -1.5741 2.00000 234 -1.5273 2.00000 235 -1.5188 2.00000 236 -1.4839 2.00000 237 -1.3879 2.00000 238 -1.3397 2.00000 239 -1.3354 2.00000 240 -1.3190 2.00000 241 -1.3079 2.00000 242 -1.2513 2.00000 243 -1.2489 2.00000 244 -1.2467 2.00000 245 -1.2402 2.00000 246 -1.1652 2.00000 247 -1.1510 2.00000 248 -1.1214 2.00000 249 -1.1118 2.00000 250 -1.0771 2.00000 251 -1.0568 2.00000 252 -1.0424 2.00000 253 -1.0206 2.00000 254 -1.0022 2.00000 255 -0.9882 2.00000 256 -0.9763 2.00000 257 -0.9716 2.00000 258 -0.9479 2.00000 259 -0.9080 2.00000 260 -0.8945 2.00000 261 -0.8936 2.00000 262 -0.8827 2.00000 263 -0.8793 2.00000 264 -0.8765 2.00000 265 -0.8483 2.00000 266 -0.8414 2.00000 267 -0.7998 2.00000 268 -0.7939 2.00000 269 -0.7849 2.00000 270 -0.7582 2.00000 271 -0.7492 2.00000 272 -0.7371 2.00000 273 -0.7232 2.00000 274 -0.6938 2.00000 275 -0.6365 2.00000 276 -0.6137 2.00000 277 -0.5927 2.00000 278 -0.5371 2.00000 279 -0.4378 2.00000 280 -0.4245 2.00000 281 5.0836 0.00000 282 5.3230 0.00000 283 5.4650 0.00000 284 6.0832 0.00000 285 6.3735 0.00000 286 6.5554 0.00000 287 6.7231 0.00000 288 6.8859 0.00000 289 6.8886 0.00000 290 6.9199 0.00000 291 7.0746 0.00000 292 7.1055 0.00000 293 7.2796 0.00000 294 7.3047 0.00000 295 7.3085 0.00000 296 7.3556 0.00000 297 7.3681 0.00000 298 7.4500 0.00000 299 7.4738 0.00000 300 7.4827 0.00000 301 7.5202 0.00000 302 7.6275 0.00000 303 7.6786 0.00000 304 7.7406 0.00000 305 7.7902 0.00000 306 7.8200 0.00000 307 7.8230 0.00000 308 7.8665 0.00000 309 7.9257 0.00000 310 7.9333 0.00000 311 7.9606 0.00000 312 7.9887 0.00000 313 8.0032 0.00000 314 8.0147 0.00000 315 8.1140 0.00000 316 8.1209 0.00000 317 8.1623 0.00000 318 8.1949 0.00000 319 8.2285 0.00000 320 8.2473 0.00000 321 8.2815 0.00000 322 8.3102 0.00000 323 8.3750 0.00000 324 8.3830 0.00000 325 8.4157 0.00000 326 8.4335 0.00000 327 8.4624 0.00000 328 8.5453 0.00000 329 8.5646 0.00000 330 8.5681 0.00000 331 8.5774 0.00000 332 8.6053 0.00000 333 8.6573 0.00000 334 8.6732 0.00000 335 8.7039 0.00000 336 8.7128 0.00000 337 8.7832 0.00000 338 8.7943 0.00000 339 8.8248 0.00000 340 8.8294 0.00000 341 8.8411 0.00000 342 8.8420 0.00000 343 8.9416 0.00000 344 8.9492 0.00000 345 8.9787 0.00000 346 9.0173 0.00000 347 9.0200 0.00000 348 9.1525 0.00000 349 9.1761 0.00000 350 9.1931 0.00000 351 9.2109 0.00000 352 9.2432 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0716 2.00000 2 -28.0715 2.00000 3 -27.8180 2.00000 4 -27.8180 2.00000 5 -27.6042 2.00000 6 -27.6041 2.00000 7 -27.5979 2.00000 8 -27.5978 2.00000 9 -23.4745 2.00000 10 -23.4655 2.00000 11 -23.4069 2.00000 12 -23.4042 2.00000 13 -23.1634 2.00000 14 -23.1550 2.00000 15 -23.0982 2.00000 16 -23.0916 2.00000 17 -20.1925 2.00000 18 -20.1904 2.00000 19 -19.8099 2.00000 20 -19.8055 2.00000 21 -19.7879 2.00000 22 -19.7814 2.00000 23 -19.7783 2.00000 24 -19.7432 2.00000 25 -19.7256 2.00000 26 -19.7006 2.00000 27 -19.6808 2.00000 28 -19.6680 2.00000 29 -19.6151 2.00000 30 -19.6084 2.00000 31 -19.5498 2.00000 32 -19.5455 2.00000 33 -19.5043 2.00000 34 -19.4797 2.00000 35 -19.4752 2.00000 36 -19.4012 2.00000 37 -19.2879 2.00000 38 -19.2540 2.00000 39 -19.2156 2.00000 40 -19.2143 2.00000 41 -19.2045 2.00000 42 -19.2042 2.00000 43 -19.1763 2.00000 44 -19.1556 2.00000 45 -19.1483 2.00000 46 -19.1088 2.00000 47 -19.0887 2.00000 48 -19.0682 2.00000 49 -19.0657 2.00000 50 -19.0199 2.00000 51 -19.0152 2.00000 52 -18.9786 2.00000 53 -18.9635 2.00000 54 -18.9517 2.00000 55 -18.9288 2.00000 56 -18.8997 2.00000 57 -18.8965 2.00000 58 -18.8917 2.00000 59 -18.8597 2.00000 60 -18.8344 2.00000 61 -18.7973 2.00000 62 -18.7731 2.00000 63 -13.5160 2.00000 64 -13.5151 2.00000 65 -13.0659 2.00000 66 -13.0650 2.00000 67 -12.9417 2.00000 68 -12.9389 2.00000 69 -12.8086 2.00000 70 -12.8047 2.00000 71 -11.5989 2.00000 72 -11.5980 2.00000 73 -11.5675 2.00000 74 -11.5662 2.00000 75 -11.5498 2.00000 76 -11.5492 2.00000 77 -11.3603 2.00000 78 -11.3600 2.00000 79 -11.3153 2.00000 80 -11.3115 2.00000 81 -11.3037 2.00000 82 -11.3023 2.00000 83 -11.1917 2.00000 84 -11.1831 2.00000 85 -11.1534 2.00000 86 -11.1460 2.00000 87 -11.1221 2.00000 88 -11.1190 2.00000 89 -11.1007 2.00000 90 -11.1002 2.00000 91 -11.0993 2.00000 92 -11.0976 2.00000 93 -11.0843 2.00000 94 -11.0829 2.00000 95 -9.3921 2.00000 96 -9.2445 2.00000 97 -9.1990 2.00000 98 -9.1753 2.00000 99 -8.9987 2.00000 100 -8.9721 2.00000 101 -8.9636 2.00000 102 -8.7780 2.00000 103 -8.0648 2.00000 104 -8.0464 2.00000 105 -7.7898 2.00000 106 -7.7562 2.00000 107 -7.6641 2.00000 108 -7.6599 2.00000 109 -7.6459 2.00000 110 -7.6374 2.00000 111 -7.5736 2.00000 112 -7.5510 2.00000 113 -7.5466 2.00000 114 -7.5056 2.00000 115 -7.4670 2.00000 116 -7.4456 2.00000 117 -7.4410 2.00000 118 -7.4113 2.00000 119 -7.4002 2.00000 120 -7.2672 2.00000 121 -7.2171 2.00000 122 -7.2087 2.00000 123 -7.1435 2.00000 124 -7.0842 2.00000 125 -6.9804 2.00000 126 -6.8987 2.00000 127 -6.8960 2.00000 128 -6.8683 2.00000 129 -6.7591 2.00000 130 -6.6979 2.00000 131 -6.6934 2.00000 132 -6.6288 2.00000 133 -6.5734 2.00000 134 -6.5659 2.00000 135 -6.5506 2.00000 136 -6.5005 2.00000 137 -6.3709 2.00000 138 -6.3632 2.00000 139 -6.3512 2.00000 140 -6.3053 2.00000 141 -6.3028 2.00000 142 -6.1915 2.00000 143 -6.1682 2.00000 144 -6.1461 2.00000 145 -5.9807 2.00000 146 -5.9806 2.00000 147 -5.7846 2.00000 148 -5.7388 2.00000 149 -5.3901 2.00000 150 -5.2875 2.00000 151 -5.2816 2.00000 152 -5.2565 2.00000 153 -5.2083 2.00000 154 -5.1752 2.00000 155 -4.9839 2.00000 156 -4.8931 2.00000 157 -4.8313 2.00000 158 -4.6925 2.00000 159 -4.6348 2.00000 160 -4.6254 2.00000 161 -4.5767 2.00000 162 -4.4576 2.00000 163 -4.4405 2.00000 164 -4.3883 2.00000 165 -4.2340 2.00000 166 -4.1880 2.00000 167 -4.1645 2.00000 168 -4.1343 2.00000 169 -3.7730 2.00000 170 -3.7504 2.00000 171 -3.7209 2.00000 172 -3.6208 2.00000 173 -3.5540 2.00000 174 -3.5503 2.00000 175 -3.4852 2.00000 176 -3.4556 2.00000 177 -3.4516 2.00000 178 -3.4126 2.00000 179 -3.3979 2.00000 180 -3.3858 2.00000 181 -3.2964 2.00000 182 -3.2830 2.00000 183 -3.2475 2.00000 184 -3.2310 2.00000 185 -3.2028 2.00000 186 -3.1837 2.00000 187 -3.1683 2.00000 188 -3.1321 2.00000 189 -3.1071 2.00000 190 -3.0967 2.00000 191 -3.0958 2.00000 192 -3.0390 2.00000 193 -2.9964 2.00000 194 -2.9891 2.00000 195 -2.9687 2.00000 196 -2.8894 2.00000 197 -2.8766 2.00000 198 -2.8713 2.00000 199 -2.8439 2.00000 200 -2.8163 2.00000 201 -2.7501 2.00000 202 -2.6836 2.00000 203 -2.6742 2.00000 204 -2.6597 2.00000 205 -2.6562 2.00000 206 -2.6065 2.00000 207 -2.5757 2.00000 208 -2.5570 2.00000 209 -2.4295 2.00000 210 -2.4179 2.00000 211 -2.3403 2.00000 212 -2.3051 2.00000 213 -2.2737 2.00000 214 -2.2471 2.00000 215 -2.2320 2.00000 216 -2.1512 2.00000 217 -2.0880 2.00000 218 -2.0546 2.00000 219 -1.9750 2.00000 220 -1.9212 2.00000 221 -1.8871 2.00000 222 -1.8226 2.00000 223 -1.8176 2.00000 224 -1.8087 2.00000 225 -1.7781 2.00000 226 -1.7722 2.00000 227 -1.7007 2.00000 228 -1.6696 2.00000 229 -1.6658 2.00000 230 -1.6402 2.00000 231 -1.6356 2.00000 232 -1.6249 2.00000 233 -1.5990 2.00000 234 -1.5945 2.00000 235 -1.5425 2.00000 236 -1.5152 2.00000 237 -1.3592 2.00000 238 -1.3586 2.00000 239 -1.3294 2.00000 240 -1.3072 2.00000 241 -1.2864 2.00000 242 -1.2567 2.00000 243 -1.2509 2.00000 244 -1.2284 2.00000 245 -1.2066 2.00000 246 -1.1629 2.00000 247 -1.1334 2.00000 248 -1.1222 2.00000 249 -1.1093 2.00000 250 -1.1031 2.00000 251 -1.0774 2.00000 252 -1.0258 2.00000 253 -1.0200 2.00000 254 -1.0107 2.00000 255 -0.9923 2.00000 256 -0.9809 2.00000 257 -0.9546 2.00000 258 -0.9401 2.00000 259 -0.9321 2.00000 260 -0.9303 2.00000 261 -0.9140 2.00000 262 -0.9018 2.00000 263 -0.8902 2.00000 264 -0.8754 2.00000 265 -0.8599 2.00000 266 -0.8257 2.00000 267 -0.8153 2.00000 268 -0.8046 2.00000 269 -0.8039 2.00000 270 -0.8002 2.00000 271 -0.7918 2.00000 272 -0.7172 2.00000 273 -0.7085 2.00000 274 -0.6781 2.00000 275 -0.6067 2.00000 276 -0.6029 2.00000 277 -0.5863 2.00000 278 -0.5783 2.00000 279 -0.4433 2.00000 280 -0.4089 2.00000 281 5.1492 0.00000 282 5.4041 0.00000 283 6.0981 0.00000 284 6.1483 0.00000 285 6.2039 0.00000 286 6.3801 0.00000 287 6.7502 0.00000 288 6.7727 0.00000 289 6.8335 0.00000 290 6.8765 0.00000 291 6.8962 0.00000 292 7.0190 0.00000 293 7.0457 0.00000 294 7.1154 0.00000 295 7.1365 0.00000 296 7.2660 0.00000 297 7.3538 0.00000 298 7.3667 0.00000 299 7.4206 0.00000 300 7.5855 0.00000 301 7.6359 0.00000 302 7.6361 0.00000 303 7.6632 0.00000 304 7.7032 0.00000 305 7.7272 0.00000 306 7.7305 0.00000 307 7.7726 0.00000 308 7.8146 0.00000 309 7.9343 0.00000 310 7.9641 0.00000 311 7.9727 0.00000 312 8.0072 0.00000 313 8.0205 0.00000 314 8.0648 0.00000 315 8.0878 0.00000 316 8.1547 0.00000 317 8.1830 0.00000 318 8.2205 0.00000 319 8.2354 0.00000 320 8.2406 0.00000 321 8.2832 0.00000 322 8.3249 0.00000 323 8.4047 0.00000 324 8.4634 0.00000 325 8.4701 0.00000 326 8.4885 0.00000 327 8.5466 0.00000 328 8.5991 0.00000 329 8.6004 0.00000 330 8.6535 0.00000 331 8.6581 0.00000 332 8.7277 0.00000 333 8.7498 0.00000 334 8.7872 0.00000 335 8.8085 0.00000 336 8.8296 0.00000 337 8.8382 0.00000 338 8.8494 0.00000 339 8.8660 0.00000 340 8.8771 0.00000 341 8.9066 0.00000 342 8.9184 0.00000 343 8.9319 0.00000 344 8.9739 0.00000 345 8.9778 0.00000 346 9.0667 0.00000 347 9.0914 0.00000 348 9.1041 0.00000 349 9.1184 0.00000 350 9.1359 0.00000 351 9.1599 0.00000 352 9.2231 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0716 2.00000 2 -28.0716 2.00000 3 -27.8180 2.00000 4 -27.8180 2.00000 5 -27.6041 2.00000 6 -27.6041 2.00000 7 -27.5978 2.00000 8 -27.5978 2.00000 9 -23.4738 2.00000 10 -23.4664 2.00000 11 -23.4078 2.00000 12 -23.4034 2.00000 13 -23.1639 2.00000 14 -23.1545 2.00000 15 -23.0977 2.00000 16 -23.0921 2.00000 17 -20.1926 2.00000 18 -20.1905 2.00000 19 -19.8174 2.00000 20 -19.7914 2.00000 21 -19.7914 2.00000 22 -19.7822 2.00000 23 -19.7772 2.00000 24 -19.7454 2.00000 25 -19.7314 2.00000 26 -19.6938 2.00000 27 -19.6802 2.00000 28 -19.6718 2.00000 29 -19.6128 2.00000 30 -19.6113 2.00000 31 -19.5481 2.00000 32 -19.5477 2.00000 33 -19.5042 2.00000 34 -19.4792 2.00000 35 -19.4747 2.00000 36 -19.4022 2.00000 37 -19.2818 2.00000 38 -19.2615 2.00000 39 -19.2195 2.00000 40 -19.2083 2.00000 41 -19.2053 2.00000 42 -19.2045 2.00000 43 -19.1752 2.00000 44 -19.1589 2.00000 45 -19.1449 2.00000 46 -19.1089 2.00000 47 -19.0955 2.00000 48 -19.0619 2.00000 49 -19.0543 2.00000 50 -19.0394 2.00000 51 -19.0081 2.00000 52 -18.9787 2.00000 53 -18.9638 2.00000 54 -18.9515 2.00000 55 -18.9285 2.00000 56 -18.8998 2.00000 57 -18.8956 2.00000 58 -18.8917 2.00000 59 -18.8596 2.00000 60 -18.8352 2.00000 61 -18.7977 2.00000 62 -18.7730 2.00000 63 -13.5156 2.00000 64 -13.5155 2.00000 65 -13.0657 2.00000 66 -13.0652 2.00000 67 -12.9406 2.00000 68 -12.9401 2.00000 69 -12.8066 2.00000 70 -12.8064 2.00000 71 -11.5988 2.00000 72 -11.5983 2.00000 73 -11.5673 2.00000 74 -11.5665 2.00000 75 -11.5496 2.00000 76 -11.5494 2.00000 77 -11.3602 2.00000 78 -11.3601 2.00000 79 -11.3142 2.00000 80 -11.3132 2.00000 81 -11.3034 2.00000 82 -11.3026 2.00000 83 -11.1879 2.00000 84 -11.1876 2.00000 85 -11.1495 2.00000 86 -11.1495 2.00000 87 -11.1205 2.00000 88 -11.1204 2.00000 89 -11.1008 2.00000 90 -11.1004 2.00000 91 -11.0986 2.00000 92 -11.0984 2.00000 93 -11.0836 2.00000 94 -11.0836 2.00000 95 -9.3942 2.00000 96 -9.2330 2.00000 97 -9.1970 2.00000 98 -9.1767 2.00000 99 -9.0016 2.00000 100 -8.9818 2.00000 101 -8.9660 2.00000 102 -8.7728 2.00000 103 -8.0647 2.00000 104 -8.0464 2.00000 105 -7.7996 2.00000 106 -7.7373 2.00000 107 -7.6674 2.00000 108 -7.6557 2.00000 109 -7.6452 2.00000 110 -7.6377 2.00000 111 -7.6079 2.00000 112 -7.5654 2.00000 113 -7.5361 2.00000 114 -7.4835 2.00000 115 -7.4623 2.00000 116 -7.4513 2.00000 117 -7.4476 2.00000 118 -7.4182 2.00000 119 -7.3580 2.00000 120 -7.2700 2.00000 121 -7.2170 2.00000 122 -7.2061 2.00000 123 -7.1608 2.00000 124 -7.0925 2.00000 125 -6.9918 2.00000 126 -6.9060 2.00000 127 -6.8840 2.00000 128 -6.8612 2.00000 129 -6.7403 2.00000 130 -6.7244 2.00000 131 -6.6900 2.00000 132 -6.6429 2.00000 133 -6.5598 2.00000 134 -6.5519 2.00000 135 -6.5485 2.00000 136 -6.5258 2.00000 137 -6.3712 2.00000 138 -6.3604 2.00000 139 -6.3285 2.00000 140 -6.3183 2.00000 141 -6.2926 2.00000 142 -6.1758 2.00000 143 -6.1756 2.00000 144 -6.1643 2.00000 145 -5.9912 2.00000 146 -5.9665 2.00000 147 -5.7752 2.00000 148 -5.7510 2.00000 149 -5.3583 2.00000 150 -5.3018 2.00000 151 -5.2874 2.00000 152 -5.2392 2.00000 153 -5.2194 2.00000 154 -5.2018 2.00000 155 -4.9443 2.00000 156 -4.9434 2.00000 157 -4.7816 2.00000 158 -4.7315 2.00000 159 -4.6483 2.00000 160 -4.6209 2.00000 161 -4.5257 2.00000 162 -4.4698 2.00000 163 -4.4366 2.00000 164 -4.4180 2.00000 165 -4.2308 2.00000 166 -4.1979 2.00000 167 -4.1752 2.00000 168 -4.1269 2.00000 169 -3.7731 2.00000 170 -3.7539 2.00000 171 -3.7130 2.00000 172 -3.6186 2.00000 173 -3.5708 2.00000 174 -3.5365 2.00000 175 -3.5037 2.00000 176 -3.4382 2.00000 177 -3.4351 2.00000 178 -3.4202 2.00000 179 -3.4021 2.00000 180 -3.3863 2.00000 181 -3.3281 2.00000 182 -3.2525 2.00000 183 -3.2424 2.00000 184 -3.2090 2.00000 185 -3.2042 2.00000 186 -3.1955 2.00000 187 -3.1540 2.00000 188 -3.1506 2.00000 189 -3.1310 2.00000 190 -3.0839 2.00000 191 -3.0702 2.00000 192 -3.0645 2.00000 193 -3.0036 2.00000 194 -2.9403 2.00000 195 -2.9320 2.00000 196 -2.9225 2.00000 197 -2.8756 2.00000 198 -2.8547 2.00000 199 -2.8239 2.00000 200 -2.8235 2.00000 201 -2.7596 2.00000 202 -2.7477 2.00000 203 -2.6660 2.00000 204 -2.6644 2.00000 205 -2.6347 2.00000 206 -2.6199 2.00000 207 -2.5823 2.00000 208 -2.5673 2.00000 209 -2.4132 2.00000 210 -2.3847 2.00000 211 -2.3360 2.00000 212 -2.3333 2.00000 213 -2.2524 2.00000 214 -2.2504 2.00000 215 -2.2456 2.00000 216 -2.1430 2.00000 217 -2.0947 2.00000 218 -2.0650 2.00000 219 -1.9845 2.00000 220 -1.9345 2.00000 221 -1.8736 2.00000 222 -1.8262 2.00000 223 -1.8135 2.00000 224 -1.8069 2.00000 225 -1.7928 2.00000 226 -1.7864 2.00000 227 -1.7168 2.00000 228 -1.6648 2.00000 229 -1.6553 2.00000 230 -1.6416 2.00000 231 -1.6402 2.00000 232 -1.6138 2.00000 233 -1.6091 2.00000 234 -1.5753 2.00000 235 -1.5193 2.00000 236 -1.5096 2.00000 237 -1.3777 2.00000 238 -1.3334 2.00000 239 -1.3248 2.00000 240 -1.3141 2.00000 241 -1.3132 2.00000 242 -1.2590 2.00000 243 -1.2457 2.00000 244 -1.2316 2.00000 245 -1.2202 2.00000 246 -1.1629 2.00000 247 -1.1433 2.00000 248 -1.1271 2.00000 249 -1.1059 2.00000 250 -1.0775 2.00000 251 -1.0771 2.00000 252 -1.0553 2.00000 253 -1.0188 2.00000 254 -1.0003 2.00000 255 -0.9885 2.00000 256 -0.9730 2.00000 257 -0.9659 2.00000 258 -0.9398 2.00000 259 -0.9173 2.00000 260 -0.9133 2.00000 261 -0.8915 2.00000 262 -0.8880 2.00000 263 -0.8873 2.00000 264 -0.8608 2.00000 265 -0.8541 2.00000 266 -0.8442 2.00000 267 -0.8197 2.00000 268 -0.8116 2.00000 269 -0.8081 2.00000 270 -0.8062 2.00000 271 -0.7754 2.00000 272 -0.7603 2.00000 273 -0.7026 2.00000 274 -0.6876 2.00000 275 -0.6374 2.00000 276 -0.6049 2.00000 277 -0.5935 2.00000 278 -0.5236 2.00000 279 -0.4410 2.00000 280 -0.4301 2.00000 281 5.2928 0.00000 282 5.6918 0.00000 283 5.7072 0.00000 284 5.7784 0.00000 285 6.3164 0.00000 286 6.4617 0.00000 287 6.6125 0.00000 288 6.6609 0.00000 289 6.8402 0.00000 290 6.8650 0.00000 291 7.0474 0.00000 292 7.1183 0.00000 293 7.1218 0.00000 294 7.1665 0.00000 295 7.2030 0.00000 296 7.3305 0.00000 297 7.3545 0.00000 298 7.4147 0.00000 299 7.4891 0.00000 300 7.5174 0.00000 301 7.5398 0.00000 302 7.6183 0.00000 303 7.6241 0.00000 304 7.7235 0.00000 305 7.7562 0.00000 306 7.7990 0.00000 307 7.8648 0.00000 308 7.8970 0.00000 309 7.9236 0.00000 310 7.9312 0.00000 311 7.9467 0.00000 312 8.0045 0.00000 313 8.0092 0.00000 314 8.0721 0.00000 315 8.0864 0.00000 316 8.1368 0.00000 317 8.1401 0.00000 318 8.1712 0.00000 319 8.1995 0.00000 320 8.2515 0.00000 321 8.3406 0.00000 322 8.3739 0.00000 323 8.4287 0.00000 324 8.4421 0.00000 325 8.4453 0.00000 326 8.4609 0.00000 327 8.4995 0.00000 328 8.5348 0.00000 329 8.5834 0.00000 330 8.6035 0.00000 331 8.6113 0.00000 332 8.6490 0.00000 333 8.6576 0.00000 334 8.7414 0.00000 335 8.7721 0.00000 336 8.7816 0.00000 337 8.8109 0.00000 338 8.8341 0.00000 339 8.8690 0.00000 340 8.8754 0.00000 341 8.8981 0.00000 342 8.9622 0.00000 343 9.0193 0.00000 344 9.0454 0.00000 345 9.0507 0.00000 346 9.0908 0.00000 347 9.0930 0.00000 348 9.1238 0.00000 349 9.1486 0.00000 350 9.2144 0.00000 351 9.2263 0.00000 352 9.2402 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0716 2.00000 2 -28.0716 2.00000 3 -27.8180 2.00000 4 -27.8180 2.00000 5 -27.6042 2.00000 6 -27.6041 2.00000 7 -27.5979 2.00000 8 -27.5978 2.00000 9 -23.4729 2.00000 10 -23.4671 2.00000 11 -23.4087 2.00000 12 -23.4025 2.00000 13 -23.1644 2.00000 14 -23.1540 2.00000 15 -23.0973 2.00000 16 -23.0927 2.00000 17 -20.1927 2.00000 18 -20.1906 2.00000 19 -19.8184 2.00000 20 -19.7905 2.00000 21 -19.7898 2.00000 22 -19.7812 2.00000 23 -19.7732 2.00000 24 -19.7487 2.00000 25 -19.7392 2.00000 26 -19.6808 2.00000 27 -19.6806 2.00000 28 -19.6801 2.00000 29 -19.6123 2.00000 30 -19.6121 2.00000 31 -19.5511 2.00000 32 -19.5453 2.00000 33 -19.5030 2.00000 34 -19.4783 2.00000 35 -19.4758 2.00000 36 -19.4030 2.00000 37 -19.2743 2.00000 38 -19.2665 2.00000 39 -19.2280 2.00000 40 -19.2073 2.00000 41 -19.2047 2.00000 42 -19.2009 2.00000 43 -19.1730 2.00000 44 -19.1621 2.00000 45 -19.1419 2.00000 46 -19.1091 2.00000 47 -19.1015 2.00000 48 -19.0590 2.00000 49 -19.0543 2.00000 50 -19.0270 2.00000 51 -19.0157 2.00000 52 -18.9812 2.00000 53 -18.9644 2.00000 54 -18.9522 2.00000 55 -18.9285 2.00000 56 -18.9002 2.00000 57 -18.8945 2.00000 58 -18.8914 2.00000 59 -18.8587 2.00000 60 -18.8359 2.00000 61 -18.7980 2.00000 62 -18.7728 2.00000 63 -13.5159 2.00000 64 -13.5152 2.00000 65 -13.0654 2.00000 66 -13.0654 2.00000 67 -12.9411 2.00000 68 -12.9394 2.00000 69 -12.8086 2.00000 70 -12.8045 2.00000 71 -11.5987 2.00000 72 -11.5985 2.00000 73 -11.5683 2.00000 74 -11.5654 2.00000 75 -11.5496 2.00000 76 -11.5494 2.00000 77 -11.3604 2.00000 78 -11.3599 2.00000 79 -11.3144 2.00000 80 -11.3128 2.00000 81 -11.3033 2.00000 82 -11.3032 2.00000 83 -11.1923 2.00000 84 -11.1823 2.00000 85 -11.1529 2.00000 86 -11.1473 2.00000 87 -11.1225 2.00000 88 -11.1185 2.00000 89 -11.1011 2.00000 90 -11.1000 2.00000 91 -11.0997 2.00000 92 -11.0973 2.00000 93 -11.0843 2.00000 94 -11.0829 2.00000 95 -9.3957 2.00000 96 -9.2251 2.00000 97 -9.1921 2.00000 98 -9.1717 2.00000 99 -9.0320 2.00000 100 -8.9738 2.00000 101 -8.9635 2.00000 102 -8.7683 2.00000 103 -8.0656 2.00000 104 -8.0473 2.00000 105 -7.8064 2.00000 106 -7.7134 2.00000 107 -7.6759 2.00000 108 -7.6555 2.00000 109 -7.6386 2.00000 110 -7.6257 2.00000 111 -7.6176 2.00000 112 -7.6069 2.00000 113 -7.5008 2.00000 114 -7.4858 2.00000 115 -7.4742 2.00000 116 -7.4531 2.00000 117 -7.4447 2.00000 118 -7.4292 2.00000 119 -7.3295 2.00000 120 -7.2763 2.00000 121 -7.2083 2.00000 122 -7.1904 2.00000 123 -7.1882 2.00000 124 -7.1095 2.00000 125 -6.9842 2.00000 126 -6.8862 2.00000 127 -6.8793 2.00000 128 -6.8638 2.00000 129 -6.7554 2.00000 130 -6.7261 2.00000 131 -6.7072 2.00000 132 -6.6029 2.00000 133 -6.5974 2.00000 134 -6.5901 2.00000 135 -6.5324 2.00000 136 -6.5018 2.00000 137 -6.3717 2.00000 138 -6.3404 2.00000 139 -6.3340 2.00000 140 -6.3182 2.00000 141 -6.2832 2.00000 142 -6.2049 2.00000 143 -6.1712 2.00000 144 -6.1497 2.00000 145 -6.0057 2.00000 146 -5.9494 2.00000 147 -5.7677 2.00000 148 -5.7642 2.00000 149 -5.3432 2.00000 150 -5.2825 2.00000 151 -5.2693 2.00000 152 -5.2647 2.00000 153 -5.2434 2.00000 154 -5.1947 2.00000 155 -4.9722 2.00000 156 -4.9302 2.00000 157 -4.7927 2.00000 158 -4.7102 2.00000 159 -4.6768 2.00000 160 -4.5916 2.00000 161 -4.5025 2.00000 162 -4.4757 2.00000 163 -4.4726 2.00000 164 -4.4128 2.00000 165 -4.2256 2.00000 166 -4.2023 2.00000 167 -4.1766 2.00000 168 -4.1340 2.00000 169 -3.7703 2.00000 170 -3.7499 2.00000 171 -3.7244 2.00000 172 -3.6313 2.00000 173 -3.5672 2.00000 174 -3.5089 2.00000 175 -3.5049 2.00000 176 -3.4331 2.00000 177 -3.4291 2.00000 178 -3.4196 2.00000 179 -3.3958 2.00000 180 -3.3886 2.00000 181 -3.2856 2.00000 182 -3.2827 2.00000 183 -3.2613 2.00000 184 -3.2325 2.00000 185 -3.2308 2.00000 186 -3.1615 2.00000 187 -3.1264 2.00000 188 -3.1161 2.00000 189 -3.1047 2.00000 190 -3.1019 2.00000 191 -3.0779 2.00000 192 -3.0677 2.00000 193 -3.0347 2.00000 194 -2.9739 2.00000 195 -2.9727 2.00000 196 -2.8849 2.00000 197 -2.8710 2.00000 198 -2.8434 2.00000 199 -2.8342 2.00000 200 -2.8142 2.00000 201 -2.7412 2.00000 202 -2.7202 2.00000 203 -2.6813 2.00000 204 -2.6762 2.00000 205 -2.6458 2.00000 206 -2.5849 2.00000 207 -2.5843 2.00000 208 -2.5625 2.00000 209 -2.4565 2.00000 210 -2.3806 2.00000 211 -2.3555 2.00000 212 -2.3068 2.00000 213 -2.2591 2.00000 214 -2.2493 2.00000 215 -2.2309 2.00000 216 -2.1351 2.00000 217 -2.0915 2.00000 218 -2.0820 2.00000 219 -1.9837 2.00000 220 -1.9346 2.00000 221 -1.8892 2.00000 222 -1.8313 2.00000 223 -1.8251 2.00000 224 -1.8081 2.00000 225 -1.8009 2.00000 226 -1.7813 2.00000 227 -1.7006 2.00000 228 -1.6725 2.00000 229 -1.6533 2.00000 230 -1.6513 2.00000 231 -1.6397 2.00000 232 -1.6104 2.00000 233 -1.5956 2.00000 234 -1.5749 2.00000 235 -1.5261 2.00000 236 -1.4869 2.00000 237 -1.3902 2.00000 238 -1.3432 2.00000 239 -1.3206 2.00000 240 -1.3204 2.00000 241 -1.3008 2.00000 242 -1.2788 2.00000 243 -1.2772 2.00000 244 -1.2267 2.00000 245 -1.2029 2.00000 246 -1.1681 2.00000 247 -1.1438 2.00000 248 -1.1361 2.00000 249 -1.1094 2.00000 250 -1.0752 2.00000 251 -1.0480 2.00000 252 -1.0459 2.00000 253 -0.9971 2.00000 254 -0.9848 2.00000 255 -0.9781 2.00000 256 -0.9781 2.00000 257 -0.9508 2.00000 258 -0.9458 2.00000 259 -0.9274 2.00000 260 -0.9119 2.00000 261 -0.8998 2.00000 262 -0.8968 2.00000 263 -0.8882 2.00000 264 -0.8755 2.00000 265 -0.8747 2.00000 266 -0.8317 2.00000 267 -0.8242 2.00000 268 -0.8222 2.00000 269 -0.8004 2.00000 270 -0.7854 2.00000 271 -0.7791 2.00000 272 -0.7483 2.00000 273 -0.7145 2.00000 274 -0.6885 2.00000 275 -0.6438 2.00000 276 -0.6185 2.00000 277 -0.5879 2.00000 278 -0.5300 2.00000 279 -0.4296 2.00000 280 -0.4278 2.00000 281 5.3816 0.00000 282 5.6592 0.00000 283 5.8270 0.00000 284 5.9267 0.00000 285 5.9781 0.00000 286 6.2372 0.00000 287 6.5098 0.00000 288 6.6751 0.00000 289 6.8228 0.00000 290 6.8891 0.00000 291 7.1083 0.00000 292 7.1229 0.00000 293 7.2039 0.00000 294 7.2886 0.00000 295 7.3129 0.00000 296 7.3219 0.00000 297 7.3674 0.00000 298 7.4205 0.00000 299 7.4387 0.00000 300 7.5189 0.00000 301 7.5620 0.00000 302 7.7169 0.00000 303 7.7320 0.00000 304 7.7503 0.00000 305 7.7888 0.00000 306 7.8115 0.00000 307 7.8125 0.00000 308 7.8418 0.00000 309 7.8722 0.00000 310 7.9561 0.00000 311 8.0099 0.00000 312 8.0259 0.00000 313 8.0595 0.00000 314 8.0861 0.00000 315 8.1137 0.00000 316 8.1221 0.00000 317 8.1277 0.00000 318 8.2015 0.00000 319 8.2318 0.00000 320 8.2549 0.00000 321 8.2578 0.00000 322 8.2619 0.00000 323 8.3182 0.00000 324 8.3331 0.00000 325 8.4132 0.00000 326 8.4489 0.00000 327 8.4961 0.00000 328 8.5713 0.00000 329 8.5793 0.00000 330 8.5886 0.00000 331 8.6478 0.00000 332 8.6529 0.00000 333 8.6593 0.00000 334 8.7019 0.00000 335 8.7079 0.00000 336 8.7744 0.00000 337 8.7879 0.00000 338 8.8352 0.00000 339 8.8416 0.00000 340 8.8587 0.00000 341 8.9016 0.00000 342 8.9219 0.00000 343 8.9884 0.00000 344 9.0504 0.00000 345 9.0504 0.00000 346 9.0942 0.00000 347 9.1571 0.00000 348 9.1821 0.00000 349 9.2002 0.00000 350 9.2184 0.00000 351 9.2901 0.00000 352 9.3290 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.132 0.000 -0.001 -0.002 0.000 -0.000 -0.002 0.132 -2.148 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.747 -0.000 -0.000 -16.500 -0.000 -0.000 -0.001 -0.001 -0.000 -16.751 0.001 -0.000 -16.504 0.001 -0.002 -0.003 -0.000 0.001 -16.751 -0.000 0.001 -16.504 0.000 0.000 -16.500 -0.000 -0.000 -16.250 -0.000 -0.000 -0.000 -0.001 -0.000 -16.504 0.001 -0.000 -16.254 0.001 -0.002 -0.003 -0.000 0.001 -16.504 -0.000 0.001 -16.254 -0.000 -0.000 -0.003 0.000 0.000 -0.002 0.000 0.000 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.000 -0.002 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.012 -0.042 0.000 0.013 0.042 0.000 0.000 0.001 -0.001 0.001 -0.006 0.218 0.000 0.076 0.078 0.000 -0.067 -0.054 0.000 0.000 0.000 -0.001 -0.003 0.000 0.000 3.470 0.000 0.000 -1.426 0.000 0.000 0.041 0.004 0.000 0.000 0.000 -0.012 0.076 0.000 3.211 -0.019 0.000 -1.216 0.027 0.000 0.000 0.036 -0.010 -0.006 -0.042 0.078 0.000 -0.019 3.196 0.000 0.027 -1.200 0.000 0.000 -0.028 -0.015 0.006 0.000 0.000 -1.426 0.000 0.000 1.395 0.000 0.000 -0.032 -0.004 0.000 0.000 0.000 0.013 -0.067 0.000 -1.216 0.027 0.000 1.230 -0.034 0.000 0.000 -0.030 0.012 0.005 0.042 -0.054 0.000 0.027 -1.200 0.000 -0.034 1.213 0.000 0.000 0.023 0.013 -0.002 0.000 0.000 0.041 0.000 0.000 -0.032 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.004 0.000 0.000 -0.004 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.036 -0.028 0.000 -0.030 0.023 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.010 -0.015 0.000 0.012 0.013 0.000 0.000 0.001 0.003 -0.000 0.001 -0.003 0.000 -0.006 0.006 0.000 0.005 -0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2980237 Edisp (eV): -12.53624 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1154.09444 1154.09444 1154.09444 Ewald -5338.38257 -8102.25685 -7523.93000 -0.00000 0.00000 381.80637 Hartree 5842.64473 3993.26799 4258.00349 0.00000 0.00001 329.53116 E(xc) -2509.36236 -2514.31174 -2511.78700 0.00016 0.00002 0.84441 Local -8777.00832 -4354.12973 -5064.14615 0.00163 -0.00002 -722.36307 n-local -687.39066 -696.37100 -691.74305 -0.01407 0.00016 -2.47423 augment 157.01417 168.70063 159.22345 0.00046 0.00000 1.84691 Kinetic 10171.71576 10365.23643 10233.84344 0.06353 0.00320 10.29207 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.53236 -14.51253 -13.86907 -0.00000 0.00000 0.45590 ------------------------------------------------------------------------------------- Total -0.20717 -0.28236 -0.31045 0.00000 0.00000 -0.06047 in kB -0.22185 -0.30236 -0.33244 0.00000 0.00000 -0.06476 external pressure = -0.29 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1496.18 direct lattice vectors reciprocal lattice vectors 19.681072637 0.000000000 -0.173712078 0.050852476 -0.062287628 0.004785407 9.840536319 8.027276277 -0.086856039 0.000000000 0.124575256 0.000000000 -0.891937531 0.000000000 9.478239852 0.000931997 0.000000000 0.105592525 length of vectors 19.681839244 12.699640287 9.520114666 0.080551990 0.124575256 0.105596638 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.137E+03 0.900E-06 0.607E+02 0.136E+03 0.130E-10 -.611E+02 0.102E+01 0.000E+00 0.372E+00 -.354E-02 -.236E-06 -.228E-02 0.137E+03 -.900E-06 -.607E+02 -.136E+03 -.149E-10 0.611E+02 -.102E+01 0.000E+00 -.372E+00 0.354E-02 0.236E-06 0.228E-02 -.142E+03 -.261E-06 0.811E+02 0.141E+03 0.319E-11 -.808E+02 0.643E+00 0.000E+00 -.312E+00 0.136E-02 0.231E-07 -.505E-02 0.142E+03 0.261E-06 -.811E+02 -.141E+03 -.317E-11 0.808E+02 -.643E+00 0.000E+00 0.312E+00 -.136E-02 -.231E-07 0.505E-02 -.284E+02 -.725E+02 -.718E+02 0.279E+02 0.719E+02 0.722E+02 0.489E+00 0.541E+00 -.309E+00 -.608E-02 -.107E-02 -.642E-03 0.284E+02 -.725E+02 0.718E+02 -.279E+02 0.719E+02 -.722E+02 -.489E+00 0.541E+00 0.309E+00 0.608E-02 -.107E-02 0.642E-03 0.284E+02 0.725E+02 0.718E+02 -.279E+02 -.719E+02 -.722E+02 -.489E+00 -.541E+00 0.309E+00 0.608E-02 0.107E-02 0.642E-03 -.284E+02 0.725E+02 -.718E+02 0.279E+02 -.719E+02 0.722E+02 0.489E+00 -.541E+00 -.309E+00 -.608E-02 0.107E-02 -.642E-03 -.662E-12 -.359E-13 -.215E-11 -.647E-12 0.346E-12 -.491E-12 -.452E-25 0.000E+00 0.000E+00 0.409E-12 0.920E-12 0.418E-12 0.184E-13 0.628E-13 0.166E-13 0.248E-11 -.214E-13 0.467E-11 -.129E-24 0.000E+00 0.000E+00 -.204E-12 0.370E-12 -.160E-11 -.244E-13 -.442E-13 -.673E-14 0.221E-12 -.216E-12 -.240E-12 -.155E-24 0.000E+00 0.000E+00 0.157E-12 -.303E-12 0.149E-11 -.516E-12 -.488E-12 0.196E-11 0.310E-12 0.315E-12 0.866E-13 0.995E-24 0.000E+00 0.827E-24 -.226E-12 -.652E-12 0.125E-11 0.381E+01 0.209E+00 0.299E+01 -.374E+01 0.406E-01 -.328E+01 -.672E-01 -.218E+00 0.283E+00 0.314E-03 0.125E-02 0.561E-03 -.381E+01 0.209E+00 -.299E+01 0.374E+01 0.406E-01 0.328E+01 0.672E-01 -.218E+00 -.283E+00 -.314E-03 0.125E-02 -.560E-03 -.381E+01 -.209E+00 -.299E+01 0.374E+01 -.406E-01 0.328E+01 0.672E-01 0.218E+00 -.283E+00 -.314E-03 -.125E-02 -.561E-03 0.381E+01 -.209E+00 0.299E+01 -.374E+01 -.406E-01 -.328E+01 -.672E-01 0.218E+00 0.283E+00 0.314E-03 -.125E-02 0.560E-03 -.515E+02 0.233E+01 -.886E+01 0.506E+02 -.456E+01 0.883E+01 0.107E+01 0.231E+01 0.190E-01 -.107E-03 -.377E-03 -.164E-02 0.515E+02 0.233E+01 0.886E+01 -.506E+02 -.456E+01 -.883E+01 -.107E+01 0.231E+01 -.190E-01 0.107E-03 -.377E-03 0.164E-02 0.515E+02 -.233E+01 0.886E+01 -.506E+02 0.456E+01 -.883E+01 -.107E+01 -.231E+01 -.190E-01 0.107E-03 0.377E-03 0.164E-02 -.515E+02 -.233E+01 -.886E+01 0.506E+02 0.456E+01 0.883E+01 0.107E+01 -.231E+01 0.190E-01 -.107E-03 0.377E-03 -.164E-02 0.536E+02 -.845E+01 0.141E+01 -.561E+02 0.993E+01 -.957E+00 0.243E+01 -.158E+01 -.453E+00 0.688E-03 0.505E-02 -.400E-03 -.536E+02 -.845E+01 -.141E+01 0.561E+02 0.993E+01 0.957E+00 -.243E+01 -.158E+01 0.453E+00 -.688E-03 0.505E-02 0.399E-03 -.536E+02 0.845E+01 -.141E+01 0.561E+02 -.993E+01 0.957E+00 -.243E+01 0.158E+01 0.453E+00 -.688E-03 -.505E-02 0.400E-03 0.536E+02 0.845E+01 0.141E+01 -.561E+02 -.993E+01 -.957E+00 0.243E+01 0.158E+01 -.453E+00 0.688E-03 -.505E-02 -.399E-03 -.727E+01 -.374E-05 -.501E+02 0.693E+01 -.180E-11 0.504E+02 0.303E+00 0.000E+00 -.326E+00 0.452E-03 0.664E-07 -.154E-02 0.727E+01 0.374E-05 0.501E+02 -.693E+01 0.189E-11 -.504E+02 -.303E+00 0.000E+00 0.326E+00 -.452E-03 -.664E-07 0.154E-02 0.114E+02 0.145E-05 0.444E+02 -.115E+02 -.478E-11 -.449E+02 0.702E-01 0.000E+00 0.509E+00 0.142E-03 0.190E-06 -.214E-02 -.114E+02 -.145E-05 -.444E+02 0.115E+02 0.442E-11 0.449E+02 -.702E-01 0.000E+00 -.509E+00 -.142E-03 -.190E-06 0.214E-02 0.197E+02 -.797E+02 0.341E+02 -.199E+02 0.799E+02 -.346E+02 0.316E+00 -.156E+00 0.413E+00 -.197E-02 -.148E-02 0.127E-02 -.197E+02 -.797E+02 -.341E+02 0.199E+02 0.799E+02 0.346E+02 -.316E+00 -.156E+00 -.413E+00 0.197E-02 -.148E-02 -.127E-02 -.197E+02 0.797E+02 -.341E+02 0.199E+02 -.799E+02 0.346E+02 -.316E+00 0.156E+00 -.413E+00 0.197E-02 0.148E-02 -.127E-02 0.197E+02 0.797E+02 0.341E+02 -.199E+02 -.799E+02 -.346E+02 0.316E+00 0.156E+00 0.413E+00 -.197E-02 0.148E-02 0.127E-02 0.230E+02 -.219E+03 0.109E+03 -.342E+02 0.254E+03 -.130E+03 0.112E+02 -.349E+02 0.208E+02 -.223E-02 0.602E-02 0.615E-03 -.230E+02 -.219E+03 -.109E+03 0.342E+02 0.254E+03 0.130E+03 -.112E+02 -.349E+02 -.208E+02 0.223E-02 0.602E-02 -.616E-03 -.230E+02 0.219E+03 -.109E+03 0.342E+02 -.254E+03 0.130E+03 -.112E+02 0.349E+02 -.208E+02 0.223E-02 -.602E-02 -.615E-03 0.230E+02 0.219E+03 0.109E+03 -.342E+02 -.254E+03 -.130E+03 0.112E+02 0.349E+02 0.208E+02 -.223E-02 -.602E-02 0.616E-03 0.132E+02 0.224E+03 0.109E+03 -.219E+02 -.262E+03 -.131E+03 0.863E+01 0.372E+02 0.227E+02 0.134E-02 0.355E-02 0.463E-02 -.132E+02 0.224E+03 -.109E+03 0.219E+02 -.262E+03 0.131E+03 -.863E+01 0.372E+02 -.227E+02 -.134E-02 0.355E-02 -.463E-02 -.132E+02 -.224E+03 -.109E+03 0.219E+02 0.262E+03 0.131E+03 -.863E+01 -.372E+02 -.227E+02 -.134E-02 -.355E-02 -.463E-02 0.132E+02 -.224E+03 0.109E+03 -.219E+02 0.262E+03 -.131E+03 0.863E+01 -.372E+02 0.227E+02 0.134E-02 -.355E-02 0.463E-02 0.350E+02 0.182E+02 -.237E+03 -.485E+02 -.200E+02 0.279E+03 0.135E+02 0.171E+01 -.411E+02 0.128E-02 0.381E-02 -.399E-02 -.350E+02 0.182E+02 0.237E+03 0.485E+02 -.200E+02 -.279E+03 -.135E+02 0.171E+01 0.411E+02 -.128E-02 0.381E-02 0.399E-02 -.350E+02 -.182E+02 0.237E+03 0.485E+02 0.200E+02 -.279E+03 -.135E+02 -.171E+01 0.411E+02 -.128E-02 -.381E-02 0.399E-02 0.350E+02 -.182E+02 -.237E+03 -.485E+02 0.200E+02 0.279E+03 0.135E+02 -.171E+01 -.411E+02 0.128E-02 -.381E-02 -.399E-02 -.850E+01 -.203E+03 0.995E+02 -.967E-01 0.237E+03 -.116E+03 0.858E+01 -.341E+02 0.165E+02 0.138E-02 -.400E-02 -.113E-02 0.849E+01 -.203E+03 -.995E+02 0.967E-01 0.237E+03 0.116E+03 -.858E+01 -.341E+02 -.165E+02 -.138E-02 -.400E-02 0.113E-02 0.850E+01 0.203E+03 -.995E+02 0.967E-01 -.237E+03 0.116E+03 -.858E+01 0.341E+02 -.165E+02 -.138E-02 0.400E-02 0.113E-02 -.849E+01 0.203E+03 0.995E+02 -.967E-01 -.237E+03 -.116E+03 0.858E+01 0.341E+02 0.165E+02 0.138E-02 0.400E-02 -.113E-02 0.634E+01 0.188E+03 0.105E+03 -.153E+02 -.220E+03 -.121E+03 0.904E+01 0.325E+02 0.162E+02 -.485E-02 0.157E-02 -.948E-02 -.634E+01 0.188E+03 -.105E+03 0.153E+02 -.220E+03 0.121E+03 -.904E+01 0.325E+02 -.162E+02 0.485E-02 0.157E-02 0.948E-02 -.634E+01 -.188E+03 -.105E+03 0.153E+02 0.220E+03 0.121E+03 -.904E+01 -.325E+02 -.162E+02 0.485E-02 -.157E-02 0.948E-02 0.634E+01 -.188E+03 0.105E+03 -.153E+02 0.220E+03 -.121E+03 0.904E+01 -.325E+02 0.162E+02 -.485E-02 -.157E-02 -.948E-02 0.233E+02 -.251E+02 -.208E+03 -.351E+02 0.280E+02 0.246E+03 0.118E+02 -.288E+01 -.384E+02 -.777E-02 0.359E-02 0.514E-04 -.233E+02 -.251E+02 0.208E+03 0.351E+02 0.280E+02 -.246E+03 -.118E+02 -.288E+01 0.384E+02 0.777E-02 0.359E-02 -.514E-04 -.233E+02 0.251E+02 0.208E+03 0.351E+02 -.280E+02 -.246E+03 -.118E+02 0.288E+01 0.384E+02 0.777E-02 -.359E-02 -.514E-04 0.233E+02 0.251E+02 -.208E+03 -.351E+02 -.280E+02 0.246E+03 0.118E+02 0.288E+01 -.384E+02 -.777E-02 -.359E-02 0.514E-04 -.247E+03 -.507E+02 -.953E+01 0.287E+03 0.577E+02 0.131E+02 -.403E+02 -.703E+01 -.356E+01 -.916E-02 -.137E-02 -.836E-03 0.247E+03 -.507E+02 0.953E+01 -.287E+03 0.577E+02 -.131E+02 0.403E+02 -.703E+01 0.356E+01 0.917E-02 -.137E-02 0.836E-03 0.247E+03 0.507E+02 0.953E+01 -.287E+03 -.577E+02 -.131E+02 0.403E+02 0.703E+01 0.356E+01 0.916E-02 0.137E-02 0.836E-03 -.247E+03 0.507E+02 -.953E+01 0.287E+03 -.577E+02 0.131E+02 -.403E+02 0.703E+01 -.356E+01 -.917E-02 0.137E-02 -.836E-03 -.278E+03 0.121E+02 0.101E+02 0.325E+03 -.133E+02 -.998E+01 -.471E+02 0.123E+01 -.997E-01 -.264E-02 0.327E-02 0.674E-05 0.278E+03 0.121E+02 -.101E+02 -.325E+03 -.133E+02 0.998E+01 0.471E+02 0.123E+01 0.997E-01 0.264E-02 0.327E-02 -.691E-05 0.278E+03 -.121E+02 -.101E+02 -.325E+03 0.133E+02 0.998E+01 0.471E+02 -.123E+01 0.997E-01 0.264E-02 -.327E-02 -.674E-05 -.278E+03 -.121E+02 0.101E+02 0.325E+03 0.133E+02 -.998E+01 -.471E+02 -.123E+01 -.997E-01 -.264E-02 -.327E-02 0.691E-05 0.115E+02 0.372E-05 -.109E+03 -.383E+02 -.183E-11 0.842E+02 0.269E+02 0.000E+00 0.252E+02 -.618E-02 -.134E-06 -.153E-01 -.115E+02 -.372E-05 0.109E+03 0.383E+02 0.176E-11 -.842E+02 -.269E+02 0.000E+00 -.252E+02 0.618E-02 0.134E-06 0.153E-01 0.481E+01 0.934E-05 -.109E+03 -.102E+02 0.445E-12 0.761E+02 0.541E+01 0.271E-19 0.330E+02 0.628E-02 -.186E-06 -.114E-01 -.481E+01 -.934E-05 0.109E+03 0.102E+02 -.445E-12 -.761E+02 -.541E+01 -.271E-19 -.330E+02 -.628E-02 0.186E-06 0.114E-01 0.224E+02 0.564E+02 -.890E+01 -.263E+02 -.226E+02 0.120E+01 0.393E+01 -.337E+02 0.772E+01 -.221E-02 -.450E-02 -.491E-02 -.224E+02 0.564E+02 0.890E+01 0.263E+02 -.226E+02 -.120E+01 -.393E+01 -.337E+02 -.772E+01 0.221E-02 -.450E-02 0.491E-02 -.224E+02 -.564E+02 0.890E+01 0.263E+02 0.226E+02 -.120E+01 -.393E+01 0.337E+02 -.772E+01 0.221E-02 0.450E-02 0.491E-02 0.224E+02 -.564E+02 -.890E+01 -.263E+02 0.226E+02 0.120E+01 0.393E+01 0.337E+02 0.772E+01 -.221E-02 0.450E-02 -.491E-02 0.181E+02 -.106E+03 0.162E+03 -.516E+02 0.982E+02 -.184E+03 0.335E+02 0.738E+01 0.217E+02 0.109E-02 0.177E-02 0.319E-02 -.181E+02 -.106E+03 -.162E+03 0.516E+02 0.982E+02 0.184E+03 -.335E+02 0.738E+01 -.217E+02 -.109E-02 0.177E-02 -.319E-02 -.181E+02 0.106E+03 -.162E+03 0.516E+02 -.982E+02 0.184E+03 -.335E+02 -.738E+01 -.217E+02 -.109E-02 -.177E-02 -.319E-02 0.181E+02 0.106E+03 0.162E+03 -.516E+02 -.982E+02 -.184E+03 0.335E+02 -.738E+01 0.217E+02 0.109E-02 -.177E-02 0.319E-02 -.120E+02 0.659E+02 0.109E+03 -.954E+01 -.366E+02 -.122E+03 0.215E+02 -.294E+02 0.124E+02 -.327E-02 0.444E-02 -.351E-02 0.120E+02 0.659E+02 -.109E+03 0.954E+01 -.366E+02 0.122E+03 -.215E+02 -.294E+02 -.124E+02 0.327E-02 0.444E-02 0.351E-02 0.120E+02 -.659E+02 -.109E+03 0.954E+01 0.366E+02 0.122E+03 -.215E+02 0.294E+02 -.124E+02 0.327E-02 -.444E-02 0.351E-02 -.120E+02 -.659E+02 0.109E+03 -.954E+01 0.366E+02 -.122E+03 0.215E+02 0.294E+02 0.124E+02 -.327E-02 -.444E-02 -.351E-02 -.231E+02 0.287E+02 -.298E+02 0.429E+02 -.597E+01 0.428E+02 -.199E+02 -.227E+02 -.130E+02 0.142E-02 0.375E-02 0.125E-02 0.231E+02 0.287E+02 0.298E+02 -.429E+02 -.597E+01 -.428E+02 0.199E+02 -.227E+02 0.130E+02 -.142E-02 0.375E-02 -.125E-02 0.231E+02 -.287E+02 0.298E+02 -.429E+02 0.597E+01 -.428E+02 0.199E+02 0.227E+02 0.130E+02 -.142E-02 -.375E-02 -.125E-02 -.231E+02 -.287E+02 -.298E+02 0.429E+02 0.597E+01 0.428E+02 -.199E+02 0.227E+02 -.130E+02 0.142E-02 -.375E-02 0.125E-02 0.348E+02 0.671E-05 -.574E+02 -.616E+02 -.293E-11 0.341E+02 0.268E+02 0.000E+00 0.233E+02 -.185E-02 -.812E-07 0.266E-02 -.348E+02 -.671E-05 0.574E+02 0.616E+02 0.421E-11 -.341E+02 -.268E+02 0.000E+00 -.233E+02 0.185E-02 0.812E-07 -.266E-02 -.731E+02 0.241E-05 -.738E+01 0.805E+02 0.178E-13 0.613E+01 -.754E+01 0.000E+00 0.133E+01 0.286E-03 0.198E-07 -.694E-03 0.731E+02 -.241E-05 0.738E+01 -.805E+02 -.101E-13 -.613E+01 0.754E+01 0.000E+00 -.133E+01 -.286E-03 -.198E-07 0.694E-03 0.179E+00 0.126E-05 -.959E+02 -.555E+00 -.268E-12 0.104E+03 0.285E+00 0.000E+00 -.811E+01 -.610E-03 -.121E-07 0.115E-02 -.179E+00 -.126E-05 0.959E+02 0.555E+00 0.238E-12 -.104E+03 -.285E+00 0.000E+00 0.811E+01 0.610E-03 0.121E-07 -.115E-02 -.527E+02 0.282E-05 -.353E+02 0.593E+02 0.435E-13 0.379E+02 -.667E+01 0.000E+00 -.260E+01 -.565E-03 0.140E-08 -.714E-03 0.527E+02 -.282E-05 0.353E+02 -.593E+02 0.784E-12 -.379E+02 0.667E+01 0.000E+00 0.260E+01 0.565E-03 -.140E-08 0.714E-03 0.458E+02 0.236E-05 -.920E+02 -.507E+02 0.141E-11 0.989E+02 0.481E+01 0.000E+00 -.688E+01 -.671E-03 -.527E-07 0.524E-03 -.458E+02 -.236E-05 0.920E+02 0.507E+02 0.446E-12 -.989E+02 -.481E+01 0.000E+00 0.688E+01 0.671E-03 0.527E-07 -.524E-03 -.353E+02 0.305E+02 -.476E+02 0.397E+02 -.327E+02 0.526E+02 -.436E+01 0.217E+01 -.502E+01 0.166E-03 -.167E-03 -.279E-03 0.353E+02 0.305E+02 0.476E+02 -.397E+02 -.327E+02 -.526E+02 0.436E+01 0.217E+01 0.502E+01 -.166E-03 -.167E-03 0.279E-03 0.353E+02 -.305E+02 0.476E+02 -.397E+02 0.327E+02 -.526E+02 0.436E+01 -.217E+01 0.502E+01 -.166E-03 0.167E-03 0.279E-03 -.353E+02 -.305E+02 -.476E+02 0.397E+02 0.327E+02 0.526E+02 -.436E+01 -.217E+01 -.502E+01 0.166E-03 0.167E-03 -.279E-03 0.422E+02 0.659E+02 0.212E+02 -.467E+02 -.720E+02 -.235E+02 0.442E+01 0.606E+01 0.236E+01 0.154E-03 0.669E-03 -.326E-04 -.422E+02 0.659E+02 -.212E+02 0.467E+02 -.720E+02 0.235E+02 -.442E+01 0.606E+01 -.236E+01 -.154E-03 0.668E-03 0.326E-04 -.422E+02 -.659E+02 -.212E+02 0.467E+02 0.720E+02 0.235E+02 -.442E+01 -.606E+01 -.236E+01 -.154E-03 -.669E-03 0.326E-04 0.422E+02 -.659E+02 0.212E+02 -.467E+02 0.720E+02 -.235E+02 0.442E+01 -.606E+01 0.236E+01 0.154E-03 -.668E-03 -.326E-04 -.651E+02 -.175E+02 0.415E+02 0.723E+02 0.173E+02 -.444E+02 -.719E+01 0.349E+00 0.287E+01 -.133E-02 0.528E-04 0.526E-03 0.651E+02 -.175E+02 -.415E+02 -.723E+02 0.173E+02 0.444E+02 0.719E+01 0.349E+00 -.287E+01 0.133E-02 0.528E-04 -.526E-03 0.651E+02 0.175E+02 -.415E+02 -.723E+02 -.173E+02 0.444E+02 0.719E+01 -.349E+00 -.287E+01 0.133E-02 -.528E-04 -.526E-03 -.651E+02 0.175E+02 0.415E+02 0.723E+02 -.173E+02 -.444E+02 -.719E+01 -.349E+00 0.287E+01 -.133E-02 -.528E-04 0.526E-03 -.122E+02 -.462E+02 -.240E+02 0.128E+02 0.499E+02 0.309E+02 -.620E+00 -.369E+01 -.693E+01 -.145E-03 -.563E-03 -.422E-03 0.122E+02 -.462E+02 0.240E+02 -.128E+02 0.499E+02 -.309E+02 0.620E+00 -.369E+01 0.693E+01 0.145E-03 -.563E-03 0.422E-03 0.122E+02 0.462E+02 0.240E+02 -.128E+02 -.499E+02 -.309E+02 0.620E+00 0.369E+01 0.693E+01 0.145E-03 0.563E-03 0.422E-03 -.122E+02 0.462E+02 -.240E+02 0.128E+02 -.499E+02 0.309E+02 -.620E+00 0.369E+01 -.693E+01 -.145E-03 0.563E-03 -.422E-03 -.627E+02 0.383E+02 0.459E+02 0.692E+02 -.411E+02 -.499E+02 -.658E+01 0.276E+01 0.398E+01 -.196E-03 0.771E-03 -.266E-03 0.627E+02 0.383E+02 -.459E+02 -.692E+02 -.411E+02 0.499E+02 0.658E+01 0.276E+01 -.398E+01 0.196E-03 0.771E-03 0.266E-03 0.627E+02 -.383E+02 -.459E+02 -.692E+02 0.411E+02 0.499E+02 0.658E+01 -.276E+01 -.398E+01 0.196E-03 -.771E-03 0.266E-03 -.627E+02 -.383E+02 0.459E+02 0.692E+02 0.411E+02 -.499E+02 -.658E+01 -.276E+01 0.398E+01 -.196E-03 -.771E-03 -.266E-03 0.720E+01 0.565E+02 -.260E+02 -.907E+01 -.619E+02 0.319E+02 0.190E+01 0.540E+01 -.593E+01 -.195E-04 0.731E-03 -.224E-03 -.720E+01 0.565E+02 0.260E+02 0.907E+01 -.619E+02 -.319E+02 -.190E+01 0.540E+01 0.593E+01 0.195E-04 0.731E-03 0.224E-03 -.720E+01 -.565E+02 0.260E+02 0.907E+01 0.619E+02 -.319E+02 -.190E+01 -.540E+01 0.593E+01 0.195E-04 -.731E-03 0.224E-03 0.720E+01 -.565E+02 -.260E+02 -.907E+01 0.619E+02 0.319E+02 0.190E+01 -.540E+01 -.593E+01 -.195E-04 -.731E-03 -.224E-03 -.626E+01 0.793E+02 -.270E+01 0.720E+01 -.870E+02 0.202E+01 -.967E+00 0.767E+01 0.646E+00 0.151E-03 0.423E-03 0.301E-03 0.626E+01 0.793E+02 0.270E+01 -.720E+01 -.870E+02 -.202E+01 0.967E+00 0.767E+01 -.646E+00 -.151E-03 0.423E-03 -.301E-03 0.626E+01 -.793E+02 0.270E+01 -.720E+01 0.870E+02 -.202E+01 0.967E+00 -.767E+01 -.646E+00 -.151E-03 -.423E-03 -.301E-03 -.626E+01 -.793E+02 -.270E+01 0.720E+01 0.870E+02 0.202E+01 -.967E+00 -.767E+01 0.646E+00 0.151E-03 -.423E-03 0.301E-03 0.430E+02 -.102E+02 0.198E+02 -.495E+02 0.118E+02 -.235E+02 0.660E+01 -.161E+01 0.374E+01 -.799E-03 0.768E-03 0.168E-03 -.430E+02 -.102E+02 -.198E+02 0.495E+02 0.118E+02 0.235E+02 -.660E+01 -.161E+01 -.374E+01 0.799E-03 0.768E-03 -.168E-03 -.430E+02 0.102E+02 -.198E+02 0.495E+02 -.118E+02 0.235E+02 -.660E+01 0.161E+01 -.374E+01 0.799E-03 -.768E-03 -.168E-03 0.430E+02 0.102E+02 0.198E+02 -.495E+02 -.118E+02 -.235E+02 0.660E+01 0.161E+01 0.374E+01 -.799E-03 -.768E-03 0.168E-03 -.580E+02 0.321E-05 0.125E+02 0.651E+02 -.216E-12 -.147E+02 -.703E+01 0.000E+00 0.225E+01 -.834E-03 -.206E-08 0.166E-03 0.580E+02 -.321E-05 -.125E+02 -.651E+02 0.312E-12 0.147E+02 0.703E+01 0.000E+00 -.225E+01 0.834E-03 0.206E-08 -.166E-03 0.158E+02 0.371E-06 -.802E+02 -.164E+02 -.682E-12 0.884E+02 0.653E+00 0.847E-21 -.811E+01 -.598E-03 0.508E-08 -.131E-03 -.158E+02 -.371E-06 0.802E+02 0.164E+02 0.651E-12 -.884E+02 -.653E+00 -.847E-21 0.811E+01 0.598E-03 -.508E-08 0.131E-03 ----------------------------------------------------------------------------------------------- 0.996E-10 0.469E-10 -.227E-10 -.270E-12 0.204E-12 0.270E-12 -.711E-14 -.124E-13 -.711E-14 -.115E-11 -.582E-11 -.885E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28049 0.00000 3.87579 0.045491 0.000000 0.013006 5.50865 0.00000 5.42873 -0.045491 -0.000000 -0.013006 2.91088 0.00000 8.68220 -0.015692 0.000000 0.002452 15.87825 0.00000 0.62232 0.015692 -0.000000 -0.002452 22.75680 4.96918 7.78341 0.004999 -0.004771 0.016682 15.71340 4.96918 1.34740 -0.004999 -0.004771 -0.016682 5.87287 3.05810 1.43426 -0.004999 0.004771 -0.016682 12.91627 3.05810 7.87027 0.004999 0.004771 0.016682 9.39457 0.00000 4.65226 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.47430 4.01364 4.69569 -0.000000 0.000000 0.000000 14.31484 4.01364 4.60884 -0.000000 0.000000 0.000000 19.46280 4.00111 2.19050 -0.001140 0.008721 -0.011031 19.00741 4.00111 6.94031 0.001140 0.008721 0.011031 9.16688 4.02617 7.02717 0.001140 -0.008721 0.011031 9.62226 4.02617 2.27736 -0.001140 -0.008721 -0.011031 21.12336 5.29346 4.70570 0.102006 0.074750 0.002833 17.34685 5.29346 4.42511 -0.102006 0.074750 -0.002833 7.50631 2.73381 4.51197 -0.102006 -0.074750 -0.002833 11.28283 2.73381 4.79256 0.102006 -0.074750 0.002833 16.87134 2.71651 9.17579 -0.030430 -0.104817 -0.004518 21.59886 2.71651 -0.04497 0.030430 -0.104817 0.004518 11.75833 5.31077 0.04189 0.030430 0.104817 0.004518 7.03081 5.31077 9.26264 -0.030430 0.104817 -0.004518 3.91344 0.00000 2.48762 -0.035489 0.000000 -0.027765 14.87569 0.00000 6.81691 0.035489 -0.000000 0.027765 2.12730 0.00000 5.54352 -0.002337 -0.000000 0.013001 16.66184 0.00000 3.76101 0.002337 0.000000 -0.013001 23.16171 6.24132 1.10490 0.027830 -0.008183 0.001743 15.30849 6.24132 8.02591 -0.027830 -0.008183 -0.001743 5.46796 1.78596 8.11277 -0.027830 0.008183 -0.001743 13.32118 1.78596 1.19176 0.027830 0.008183 0.001743 20.22149 3.80354 8.55322 -0.029179 0.059507 -0.056610 18.24872 3.80354 0.57760 0.029179 0.059507 0.056610 8.40818 4.22373 0.66446 0.029179 -0.059507 0.056610 10.38096 4.22373 8.64007 -0.029179 -0.059507 -0.056610 20.72527 4.19077 3.82084 -0.077834 -0.108709 -0.096301 17.74493 4.19077 5.30998 0.077834 -0.108709 0.096301 7.90440 3.83650 5.39684 0.077834 0.108709 0.096301 10.88474 3.83650 3.90769 -0.077834 0.108709 -0.096301 20.56065 5.10292 6.05558 -0.095982 -0.057937 0.148430 17.90956 5.10292 3.07524 0.095982 -0.057937 -0.148430 8.06903 2.92435 3.16209 0.095982 0.057937 -0.148430 10.72011 2.92435 6.14244 -0.095982 0.057937 0.148430 20.66785 6.60342 4.13015 -0.063537 0.118152 -0.037263 17.80236 6.60342 5.00066 0.063537 0.118152 0.037263 7.96182 1.42385 5.08752 0.063537 -0.118152 0.037263 10.82731 1.42385 4.21701 -0.063537 -0.118152 -0.037263 20.19208 1.39292 8.92704 0.041496 0.099455 0.012084 18.27812 1.39292 0.20378 -0.041496 0.099455 -0.012084 8.43759 6.63436 0.29064 -0.041496 -0.099455 -0.012084 10.35155 6.63436 9.01389 0.041496 -0.099455 0.012084 21.08504 2.94570 1.34276 -0.015647 0.020503 -0.048623 17.38517 2.94570 7.78805 0.015647 0.020503 0.048623 7.54463 5.08158 7.87491 0.015647 -0.020503 0.048623 11.24451 5.08158 1.42962 -0.015647 -0.020503 -0.048623 22.60851 5.38261 4.79807 0.152602 -0.008413 0.038685 15.86170 5.38261 4.33274 -0.152602 -0.008413 -0.038685 6.02116 2.64467 4.41960 -0.152602 0.008413 -0.038685 12.76797 2.64467 4.88493 0.152602 0.008413 0.038685 3.38880 2.67389 0.12213 -0.035166 -0.018419 0.003772 15.40033 2.67389 9.18240 0.035166 -0.018419 -0.003772 25.24087 5.35338 9.09554 0.035166 0.018419 -0.003772 13.22934 5.35338 0.03527 -0.035166 0.018419 0.003772 0.81866 0.00000 2.10012 0.150744 0.000000 0.149828 17.97048 0.00000 7.20440 -0.150744 -0.000000 -0.149828 9.91934 0.00000 6.62056 0.017469 0.000000 0.036424 8.86979 0.00000 2.68397 -0.017469 0.000000 -0.036424 3.55522 2.78433 6.10273 -0.016172 -0.006152 -0.023636 15.23391 2.78433 3.20180 0.016172 -0.006152 0.023636 25.07445 5.24295 3.11494 0.016172 0.006152 0.023636 13.39576 5.24295 6.01588 -0.016172 0.006152 -0.023636 20.17627 5.82860 1.49980 -0.043274 -0.063290 0.002222 18.29393 5.82860 7.63102 0.043274 -0.063290 -0.002222 8.45340 2.19868 7.71787 0.043274 0.063290 -0.002222 10.33574 2.19868 1.58665 -0.043274 0.063290 0.002222 19.53228 2.15622 6.14594 -0.005008 0.001961 -0.019720 18.93792 2.15622 2.98487 0.005008 0.001961 0.019720 9.09739 5.87105 3.07173 0.005008 -0.001961 0.019720 9.69175 5.87105 6.23280 -0.005008 -0.001961 -0.019720 3.57390 2.97741 3.18867 -0.079740 0.033047 -0.049426 15.21524 2.97741 6.11586 0.079740 0.033047 0.049426 25.05578 5.04987 6.02900 0.079740 -0.033047 0.049426 13.41443 5.04987 3.10181 -0.079740 -0.033047 -0.049426 12.13778 0.00000 7.91396 0.000921 0.000000 0.030305 6.65136 0.00000 1.39057 -0.000921 0.000000 -0.030305 1.80048 0.00000 1.93941 -0.184383 0.000000 0.031119 16.98865 0.00000 7.36512 0.184383 0.000000 -0.031119 0.78742 0.00000 3.08314 -0.103164 0.000000 -0.176473 18.00172 0.00000 6.22138 0.103164 -0.000000 0.176473 10.84896 0.00000 6.99849 -0.037523 -0.000000 -0.006492 7.94018 0.00000 2.30604 0.037523 0.000000 0.006492 9.36458 0.00000 7.41977 -0.085051 0.000000 -0.071184 9.42456 0.00000 1.88476 0.085051 0.000000 0.071184 4.17632 2.44571 6.81973 0.010403 -0.010911 -0.021015 14.61282 2.44571 2.48480 -0.010403 -0.010911 0.021015 24.45335 5.58157 2.39794 -0.010403 0.010911 0.021015 14.01686 5.58157 6.73287 0.010403 0.010911 -0.021015 3.01415 2.01031 5.81776 0.015979 -0.025266 0.002967 15.77498 2.01031 3.48677 -0.015979 -0.025266 -0.002967 25.61552 6.01696 3.39991 -0.015979 0.025266 -0.002967 12.85469 6.01696 5.73091 0.015979 0.025266 0.002967 21.10441 5.78810 1.15630 -0.029605 0.020692 -0.034182 17.36580 5.78810 7.97452 0.029605 0.020692 0.034182 7.52526 2.23918 8.06137 0.029605 -0.020692 0.034182 11.26387 2.23918 1.24315 -0.029605 -0.020692 -0.034182 20.27750 6.28755 2.36875 0.043946 0.022009 -0.020463 18.19271 6.28755 6.76207 -0.043946 0.022009 0.020463 8.35217 1.73973 6.84893 -0.043946 -0.022009 0.020463 10.43696 1.73973 2.45560 0.043946 -0.022009 -0.020463 20.32799 1.81490 5.68777 -0.047343 0.044992 -0.003108 18.14221 1.81490 3.44305 0.047343 0.044992 0.003108 8.30168 6.21237 3.52990 0.047343 -0.044992 0.003108 10.48746 6.21237 5.77462 -0.047343 -0.044992 -0.003108 19.32745 1.50183 6.84421 0.029303 0.038985 0.025600 19.14275 1.50183 2.28661 -0.029303 0.038985 -0.025600 9.30222 6.52545 2.37347 -0.029303 -0.038985 -0.025600 9.48692 6.52545 6.93106 0.029303 -0.038985 0.025600 3.68868 1.99971 3.10026 -0.003891 0.003912 -0.014788 15.10046 1.99971 6.20427 0.003891 0.003912 0.014788 24.94099 6.02757 6.11741 0.003891 -0.003912 0.014788 13.52921 6.02757 3.01340 -0.003891 -0.003912 -0.014788 22.40846 3.16886 2.53251 0.084989 -0.025113 0.051409 16.06175 3.16886 6.59831 -0.084989 -0.025113 -0.051409 6.22121 4.85841 6.68517 -0.084989 0.025113 -0.051409 12.56792 4.85841 2.61936 0.084989 0.025113 0.051409 13.09302 0.00000 7.63822 -0.013119 -0.000000 0.024171 5.69612 0.00000 1.66631 0.013119 0.000000 -0.024171 12.08416 0.00000 8.89366 0.039610 0.000000 -0.008321 6.70498 0.00000 0.41087 -0.039610 0.000000 0.008321 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6127188583 eV energy without entropy= -688.6127188583 energy(sigma->0) = -688.61271886 d Force = 0.4001620E-02[-0.968E-04, 0.810E-02] d Energy = 0.4201356E-02-0.200E-03 d Force =-0.4484396E+01[-0.446E+01,-0.451E+01] d Ewald =-0.2598721E+01-0.189E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1449203E-02 (-0.8202525E-01) number of electron 560.0000042 magnetization augmentation part 35.1413851 magnetization free energy = -0.676077923292E+03 energy without entropy= -0.676077923292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1527104E-02 (-0.1788622E-02) number of electron 560.0000042 magnetization augmentation part 35.1449755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9384 0.9384 free energy = -0.676079450396E+03 energy without entropy= -0.676079450396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1061649E-03 (-0.3684486E-04) number of electron 560.0000042 magnetization augmentation part 35.1454641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 1.0295 1.8361 free energy = -0.676079344231E+03 energy without entropy= -0.676079344231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.1058316E-04 (-0.2409439E-04) number of electron 560.0000042 magnetization augmentation part 35.1448996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4122 2.2109 1.0129 1.0129 free energy = -0.676079333648E+03 energy without entropy= -0.676079333648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3019093E-05 (-0.4245277E-05) number of electron 560.0000042 magnetization augmentation part 35.1448996 magnetization free energy = -0.676079336667E+03 energy without entropy= -0.676079336667E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3508 2 -35.3508 3 -35.0814 4 -35.0814 5 -34.8675 6 -34.8675 7 -34.8675 8 -34.8675 9 -38.8861 10 -39.4238 11 -38.8520 12 -38.8520 13 -38.8360 14 -38.8360 15 -38.8360 16 -38.8360 17 -94.9666 18 -94.9666 19 -94.9666 20 -94.9666 21 -94.7408 22 -94.7408 23 -94.7408 24 -94.7408 25 -93.8277 26 -93.8277 27 -93.5217 28 -93.5217 29 -93.1718 30 -93.1717 31 -93.1718 32 -93.1717 33 -74.3075 34 -74.3075 35 -74.3075 36 -74.3075 37 -74.4433 38 -74.4433 39 -74.4433 40 -74.4433 41 -74.4918 42 -74.4918 43 -74.4918 44 -74.4918 45 -74.6628 46 -74.6628 47 -74.6628 48 -74.6628 49 -74.4680 50 -74.4680 51 -74.4680 52 -74.4680 53 -74.4007 54 -74.4007 55 -74.4007 56 -74.4007 57 -74.5492 58 -74.5492 59 -74.5492 60 -74.5492 61 -74.0596 62 -74.0595 63 -74.0596 64 -74.0595 65 -75.4875 66 -75.4875 67 -74.6924 68 -74.6924 69 -75.0671 70 -75.0671 71 -75.0671 72 -75.0671 73 -74.5915 74 -74.5915 75 -74.5915 76 -74.5915 77 -75.0645 78 -75.0645 79 -75.0645 80 -75.0645 81 -74.9295 82 -74.9295 83 -74.9295 84 -74.9295 85 -74.9208 86 -74.9208 87 -38.8048 88 -38.8048 89 -39.2158 90 -39.2158 91 -37.7857 92 -37.7857 93 -38.7643 94 -38.7643 95 -38.1533 96 -38.1534 97 -38.1533 98 -38.1534 99 -38.6770 100 -38.6770 101 -38.6770 102 -38.6770 103 -37.9822 104 -37.9822 105 -37.9822 106 -37.9822 107 -38.2475 108 -38.2475 109 -38.2475 110 -38.2475 111 -38.7038 112 -38.7038 113 -38.7038 114 -38.7038 115 -38.7647 116 -38.7647 117 -38.7647 118 -38.7647 119 -38.4698 120 -38.4698 121 -38.4698 122 -38.4698 123 -38.1593 124 -38.1592 125 -38.1593 126 -38.1592 127 -38.3822 128 -38.3822 129 -38.5817 130 -38.5817 E-fermi : -0.1720 XC(G=0): -8.6376 alpha+bet : -7.8751 Fermi energy: -0.1720430142 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0737 2.00000 2 -28.0737 2.00000 3 -27.8171 2.00000 4 -27.8171 2.00000 5 -27.6019 2.00000 6 -27.6018 2.00000 7 -27.5956 2.00000 8 -27.5955 2.00000 9 -23.4741 2.00000 10 -23.4650 2.00000 11 -23.4065 2.00000 12 -23.4037 2.00000 13 -23.1597 2.00000 14 -23.1512 2.00000 15 -23.0944 2.00000 16 -23.0878 2.00000 17 -20.2125 2.00000 18 -20.1966 2.00000 19 -19.8038 2.00000 20 -19.7966 2.00000 21 -19.7859 2.00000 22 -19.7780 2.00000 23 -19.7758 2.00000 24 -19.7660 2.00000 25 -19.7259 2.00000 26 -19.7104 2.00000 27 -19.6796 2.00000 28 -19.6786 2.00000 29 -19.6132 2.00000 30 -19.6106 2.00000 31 -19.5524 2.00000 32 -19.5464 2.00000 33 -19.4977 2.00000 34 -19.4769 2.00000 35 -19.4660 2.00000 36 -19.4154 2.00000 37 -19.2905 2.00000 38 -19.2559 2.00000 39 -19.2141 2.00000 40 -19.2136 2.00000 41 -19.2028 2.00000 42 -19.2026 2.00000 43 -19.1735 2.00000 44 -19.1505 2.00000 45 -19.1470 2.00000 46 -19.1250 2.00000 47 -19.0919 2.00000 48 -19.0784 2.00000 49 -19.0350 2.00000 50 -19.0347 2.00000 51 -19.0122 2.00000 52 -18.9753 2.00000 53 -18.9568 2.00000 54 -18.9451 2.00000 55 -18.9258 2.00000 56 -18.8983 2.00000 57 -18.8895 2.00000 58 -18.8890 2.00000 59 -18.8578 2.00000 60 -18.8341 2.00000 61 -18.7955 2.00000 62 -18.7730 2.00000 63 -13.5095 2.00000 64 -13.5078 2.00000 65 -13.0692 2.00000 66 -13.0687 2.00000 67 -12.9409 2.00000 68 -12.9387 2.00000 69 -12.8078 2.00000 70 -12.8057 2.00000 71 -11.6001 2.00000 72 -11.5999 2.00000 73 -11.5698 2.00000 74 -11.5678 2.00000 75 -11.5483 2.00000 76 -11.5482 2.00000 77 -11.3595 2.00000 78 -11.3591 2.00000 79 -11.3142 2.00000 80 -11.3106 2.00000 81 -11.3026 2.00000 82 -11.3015 2.00000 83 -11.1882 2.00000 84 -11.1801 2.00000 85 -11.1513 2.00000 86 -11.1439 2.00000 87 -11.1194 2.00000 88 -11.1170 2.00000 89 -11.0996 2.00000 90 -11.0979 2.00000 91 -11.0959 2.00000 92 -11.0955 2.00000 93 -11.0820 2.00000 94 -11.0818 2.00000 95 -9.4716 2.00000 96 -9.2914 2.00000 97 -9.2502 2.00000 98 -9.1623 2.00000 99 -9.0691 2.00000 100 -8.8753 2.00000 101 -8.8504 2.00000 102 -8.7039 2.00000 103 -8.0926 2.00000 104 -8.0429 2.00000 105 -7.7786 2.00000 106 -7.7261 2.00000 107 -7.6774 2.00000 108 -7.6558 2.00000 109 -7.6558 2.00000 110 -7.6229 2.00000 111 -7.6087 2.00000 112 -7.5416 2.00000 113 -7.5346 2.00000 114 -7.5055 2.00000 115 -7.4927 2.00000 116 -7.4792 2.00000 117 -7.4475 2.00000 118 -7.3964 2.00000 119 -7.3418 2.00000 120 -7.3413 2.00000 121 -7.2394 2.00000 122 -7.1985 2.00000 123 -7.0938 2.00000 124 -7.0135 2.00000 125 -6.9997 2.00000 126 -6.9589 2.00000 127 -6.9409 2.00000 128 -6.8807 2.00000 129 -6.8128 2.00000 130 -6.7419 2.00000 131 -6.6280 2.00000 132 -6.6267 2.00000 133 -6.6182 2.00000 134 -6.6011 2.00000 135 -6.5294 2.00000 136 -6.4989 2.00000 137 -6.4344 2.00000 138 -6.3936 2.00000 139 -6.3592 2.00000 140 -6.2646 2.00000 141 -6.2413 2.00000 142 -6.2047 2.00000 143 -6.1189 2.00000 144 -6.1091 2.00000 145 -5.9959 2.00000 146 -5.9725 2.00000 147 -5.7880 2.00000 148 -5.7437 2.00000 149 -5.3735 2.00000 150 -5.3097 2.00000 151 -5.2859 2.00000 152 -5.2458 2.00000 153 -5.2427 2.00000 154 -5.1900 2.00000 155 -4.9560 2.00000 156 -4.8694 2.00000 157 -4.8553 2.00000 158 -4.6801 2.00000 159 -4.6686 2.00000 160 -4.6249 2.00000 161 -4.5651 2.00000 162 -4.4284 2.00000 163 -4.4282 2.00000 164 -4.4056 2.00000 165 -4.2699 2.00000 166 -4.2614 2.00000 167 -4.0741 2.00000 168 -4.0553 2.00000 169 -3.7786 2.00000 170 -3.6622 2.00000 171 -3.6546 2.00000 172 -3.6509 2.00000 173 -3.5523 2.00000 174 -3.5234 2.00000 175 -3.5189 2.00000 176 -3.4929 2.00000 177 -3.4741 2.00000 178 -3.4451 2.00000 179 -3.4190 2.00000 180 -3.3941 2.00000 181 -3.3792 2.00000 182 -3.3280 2.00000 183 -3.2945 2.00000 184 -3.2577 2.00000 185 -3.2528 2.00000 186 -3.2433 2.00000 187 -3.1972 2.00000 188 -3.1547 2.00000 189 -3.1119 2.00000 190 -3.0974 2.00000 191 -3.0454 2.00000 192 -3.0358 2.00000 193 -2.9886 2.00000 194 -2.9725 2.00000 195 -2.9571 2.00000 196 -2.8805 2.00000 197 -2.8718 2.00000 198 -2.8606 2.00000 199 -2.8162 2.00000 200 -2.7863 2.00000 201 -2.7567 2.00000 202 -2.6881 2.00000 203 -2.6262 2.00000 204 -2.6047 2.00000 205 -2.5980 2.00000 206 -2.5735 2.00000 207 -2.5436 2.00000 208 -2.5149 2.00000 209 -2.4429 2.00000 210 -2.3988 2.00000 211 -2.3743 2.00000 212 -2.3193 2.00000 213 -2.3133 2.00000 214 -2.2572 2.00000 215 -2.1483 2.00000 216 -2.1255 2.00000 217 -2.0621 2.00000 218 -2.0391 2.00000 219 -2.0290 2.00000 220 -1.9424 2.00000 221 -1.8870 2.00000 222 -1.8867 2.00000 223 -1.8073 2.00000 224 -1.8055 2.00000 225 -1.8028 2.00000 226 -1.7917 2.00000 227 -1.7636 2.00000 228 -1.7319 2.00000 229 -1.6837 2.00000 230 -1.6500 2.00000 231 -1.6186 2.00000 232 -1.6035 2.00000 233 -1.5677 2.00000 234 -1.5485 2.00000 235 -1.5016 2.00000 236 -1.4935 2.00000 237 -1.3659 2.00000 238 -1.3645 2.00000 239 -1.3520 2.00000 240 -1.3251 2.00000 241 -1.2543 2.00000 242 -1.2482 2.00000 243 -1.2482 2.00000 244 -1.2474 2.00000 245 -1.2154 2.00000 246 -1.1596 2.00000 247 -1.1522 2.00000 248 -1.1449 2.00000 249 -1.1126 2.00000 250 -1.0886 2.00000 251 -1.0833 2.00000 252 -1.0124 2.00000 253 -1.0113 2.00000 254 -1.0089 2.00000 255 -0.9906 2.00000 256 -0.9718 2.00000 257 -0.9693 2.00000 258 -0.9485 2.00000 259 -0.9158 2.00000 260 -0.9135 2.00000 261 -0.9020 2.00000 262 -0.8903 2.00000 263 -0.8727 2.00000 264 -0.8448 2.00000 265 -0.8335 2.00000 266 -0.8323 2.00000 267 -0.8269 2.00000 268 -0.8027 2.00000 269 -0.7940 2.00000 270 -0.7667 2.00000 271 -0.7303 2.00000 272 -0.7148 2.00000 273 -0.7095 2.00000 274 -0.6912 2.00000 275 -0.6036 2.00000 276 -0.5947 2.00000 277 -0.5852 2.00000 278 -0.5848 2.00000 279 -0.4393 2.00000 280 -0.4157 2.00000 281 4.6030 0.00000 282 5.7431 0.00000 283 5.8670 0.00000 284 6.2968 0.00000 285 6.5021 0.00000 286 6.5177 0.00000 287 6.5400 0.00000 288 6.7035 0.00000 289 6.7495 0.00000 290 6.8150 0.00000 291 7.0303 0.00000 292 7.0676 0.00000 293 7.0783 0.00000 294 7.1636 0.00000 295 7.2543 0.00000 296 7.2642 0.00000 297 7.3600 0.00000 298 7.4184 0.00000 299 7.4414 0.00000 300 7.5444 0.00000 301 7.6692 0.00000 302 7.6954 0.00000 303 7.7111 0.00000 304 7.7170 0.00000 305 7.8137 0.00000 306 7.8255 0.00000 307 7.8496 0.00000 308 7.8554 0.00000 309 7.8877 0.00000 310 7.9904 0.00000 311 7.9906 0.00000 312 8.0057 0.00000 313 8.0157 0.00000 314 8.1081 0.00000 315 8.1219 0.00000 316 8.1664 0.00000 317 8.1903 0.00000 318 8.1933 0.00000 319 8.2103 0.00000 320 8.2645 0.00000 321 8.2690 0.00000 322 8.2693 0.00000 323 8.3039 0.00000 324 8.3668 0.00000 325 8.4266 0.00000 326 8.4501 0.00000 327 8.5410 0.00000 328 8.5600 0.00000 329 8.5632 0.00000 330 8.6217 0.00000 331 8.6414 0.00000 332 8.6603 0.00000 333 8.6739 0.00000 334 8.6947 0.00000 335 8.7636 0.00000 336 8.7674 0.00000 337 8.7769 0.00000 338 8.7863 0.00000 339 8.8148 0.00000 340 8.8234 0.00000 341 8.8987 0.00000 342 8.9020 0.00000 343 8.9105 0.00000 344 9.0167 0.00000 345 9.0265 0.00000 346 9.0339 0.00000 347 9.0461 0.00000 348 9.0650 0.00000 349 9.1002 0.00000 350 9.1831 0.00000 351 9.1857 0.00000 352 9.2259 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0737 2.00000 2 -28.0737 2.00000 3 -27.8171 2.00000 4 -27.8171 2.00000 5 -27.6019 2.00000 6 -27.6019 2.00000 7 -27.5956 2.00000 8 -27.5956 2.00000 9 -23.4733 2.00000 10 -23.4658 2.00000 11 -23.4073 2.00000 12 -23.4029 2.00000 13 -23.1602 2.00000 14 -23.1507 2.00000 15 -23.0939 2.00000 16 -23.0883 2.00000 17 -20.2125 2.00000 18 -20.1965 2.00000 19 -19.8043 2.00000 20 -19.7904 2.00000 21 -19.7884 2.00000 22 -19.7811 2.00000 23 -19.7799 2.00000 24 -19.7602 2.00000 25 -19.7285 2.00000 26 -19.7083 2.00000 27 -19.6797 2.00000 28 -19.6789 2.00000 29 -19.6133 2.00000 30 -19.6126 2.00000 31 -19.5495 2.00000 32 -19.5487 2.00000 33 -19.4971 2.00000 34 -19.4779 2.00000 35 -19.4647 2.00000 36 -19.4159 2.00000 37 -19.2851 2.00000 38 -19.2618 2.00000 39 -19.2188 2.00000 40 -19.2074 2.00000 41 -19.2037 2.00000 42 -19.2029 2.00000 43 -19.1737 2.00000 44 -19.1554 2.00000 45 -19.1418 2.00000 46 -19.1201 2.00000 47 -19.0984 2.00000 48 -19.0792 2.00000 49 -19.0319 2.00000 50 -19.0287 2.00000 51 -19.0177 2.00000 52 -18.9762 2.00000 53 -18.9572 2.00000 54 -18.9438 2.00000 55 -18.9272 2.00000 56 -18.8980 2.00000 57 -18.8898 2.00000 58 -18.8882 2.00000 59 -18.8573 2.00000 60 -18.8345 2.00000 61 -18.7959 2.00000 62 -18.7728 2.00000 63 -13.5087 2.00000 64 -13.5085 2.00000 65 -13.0692 2.00000 66 -13.0687 2.00000 67 -12.9402 2.00000 68 -12.9395 2.00000 69 -12.8070 2.00000 70 -12.8064 2.00000 71 -11.6003 2.00000 72 -11.5998 2.00000 73 -11.5692 2.00000 74 -11.5684 2.00000 75 -11.5482 2.00000 76 -11.5482 2.00000 77 -11.3593 2.00000 78 -11.3593 2.00000 79 -11.3132 2.00000 80 -11.3122 2.00000 81 -11.3024 2.00000 82 -11.3017 2.00000 83 -11.1846 2.00000 84 -11.1843 2.00000 85 -11.1473 2.00000 86 -11.1472 2.00000 87 -11.1183 2.00000 88 -11.1182 2.00000 89 -11.0991 2.00000 90 -11.0984 2.00000 91 -11.0960 2.00000 92 -11.0956 2.00000 93 -11.0820 2.00000 94 -11.0819 2.00000 95 -9.4440 2.00000 96 -9.3632 2.00000 97 -9.2229 2.00000 98 -9.1298 2.00000 99 -9.0550 2.00000 100 -8.9257 2.00000 101 -8.8245 2.00000 102 -8.7130 2.00000 103 -8.0922 2.00000 104 -8.0440 2.00000 105 -7.7699 2.00000 106 -7.7385 2.00000 107 -7.6692 2.00000 108 -7.6659 2.00000 109 -7.6565 2.00000 110 -7.6291 2.00000 111 -7.5769 2.00000 112 -7.5703 2.00000 113 -7.5197 2.00000 114 -7.5178 2.00000 115 -7.4725 2.00000 116 -7.4680 2.00000 117 -7.4143 2.00000 118 -7.4060 2.00000 119 -7.3699 2.00000 120 -7.3414 2.00000 121 -7.1934 2.00000 122 -7.1646 2.00000 123 -7.1270 2.00000 124 -7.0987 2.00000 125 -7.0312 2.00000 126 -7.0014 2.00000 127 -6.9305 2.00000 128 -6.8648 2.00000 129 -6.7285 2.00000 130 -6.7200 2.00000 131 -6.6839 2.00000 132 -6.6506 2.00000 133 -6.5892 2.00000 134 -6.5418 2.00000 135 -6.5281 2.00000 136 -6.4992 2.00000 137 -6.4621 2.00000 138 -6.4265 2.00000 139 -6.3373 2.00000 140 -6.2863 2.00000 141 -6.2302 2.00000 142 -6.2060 2.00000 143 -6.1130 2.00000 144 -6.1110 2.00000 145 -6.0000 2.00000 146 -5.9658 2.00000 147 -5.7824 2.00000 148 -5.7507 2.00000 149 -5.3568 2.00000 150 -5.3240 2.00000 151 -5.2803 2.00000 152 -5.2500 2.00000 153 -5.2477 2.00000 154 -5.2003 2.00000 155 -4.9165 2.00000 156 -4.9064 2.00000 157 -4.7935 2.00000 158 -4.7443 2.00000 159 -4.6517 2.00000 160 -4.6388 2.00000 161 -4.5170 2.00000 162 -4.4551 2.00000 163 -4.4271 2.00000 164 -4.4141 2.00000 165 -4.2772 2.00000 166 -4.2612 2.00000 167 -4.0804 2.00000 168 -4.0489 2.00000 169 -3.7959 2.00000 170 -3.6761 2.00000 171 -3.6339 2.00000 172 -3.6323 2.00000 173 -3.5571 2.00000 174 -3.5361 2.00000 175 -3.5111 2.00000 176 -3.5055 2.00000 177 -3.4742 2.00000 178 -3.4665 2.00000 179 -3.4289 2.00000 180 -3.4100 2.00000 181 -3.3629 2.00000 182 -3.3323 2.00000 183 -3.2711 2.00000 184 -3.2658 2.00000 185 -3.2324 2.00000 186 -3.2186 2.00000 187 -3.1924 2.00000 188 -3.1465 2.00000 189 -3.1251 2.00000 190 -3.1088 2.00000 191 -3.0493 2.00000 192 -3.0088 2.00000 193 -2.9905 2.00000 194 -2.9608 2.00000 195 -2.9519 2.00000 196 -2.9281 2.00000 197 -2.8774 2.00000 198 -2.8719 2.00000 199 -2.8329 2.00000 200 -2.7677 2.00000 201 -2.7196 2.00000 202 -2.6950 2.00000 203 -2.6120 2.00000 204 -2.6070 2.00000 205 -2.5900 2.00000 206 -2.5809 2.00000 207 -2.5334 2.00000 208 -2.5190 2.00000 209 -2.4427 2.00000 210 -2.4101 2.00000 211 -2.3502 2.00000 212 -2.3471 2.00000 213 -2.2833 2.00000 214 -2.2747 2.00000 215 -2.1369 2.00000 216 -2.1162 2.00000 217 -2.0745 2.00000 218 -2.0668 2.00000 219 -2.0149 2.00000 220 -1.9643 2.00000 221 -1.9066 2.00000 222 -1.8984 2.00000 223 -1.8289 2.00000 224 -1.8117 2.00000 225 -1.7671 2.00000 226 -1.7527 2.00000 227 -1.7499 2.00000 228 -1.7013 2.00000 229 -1.6931 2.00000 230 -1.6732 2.00000 231 -1.6444 2.00000 232 -1.5896 2.00000 233 -1.5688 2.00000 234 -1.5289 2.00000 235 -1.5114 2.00000 236 -1.4872 2.00000 237 -1.3809 2.00000 238 -1.3462 2.00000 239 -1.3359 2.00000 240 -1.3191 2.00000 241 -1.2693 2.00000 242 -1.2620 2.00000 243 -1.2609 2.00000 244 -1.2527 2.00000 245 -1.2143 2.00000 246 -1.1615 2.00000 247 -1.1545 2.00000 248 -1.1342 2.00000 249 -1.1026 2.00000 250 -1.0926 2.00000 251 -1.0639 2.00000 252 -1.0529 2.00000 253 -1.0349 2.00000 254 -1.0253 2.00000 255 -0.9773 2.00000 256 -0.9610 2.00000 257 -0.9600 2.00000 258 -0.9403 2.00000 259 -0.9267 2.00000 260 -0.9044 2.00000 261 -0.8905 2.00000 262 -0.8826 2.00000 263 -0.8626 2.00000 264 -0.8499 2.00000 265 -0.8373 2.00000 266 -0.8181 2.00000 267 -0.8113 2.00000 268 -0.8107 2.00000 269 -0.7816 2.00000 270 -0.7691 2.00000 271 -0.7510 2.00000 272 -0.7475 2.00000 273 -0.7084 2.00000 274 -0.6893 2.00000 275 -0.6363 2.00000 276 -0.5968 2.00000 277 -0.5895 2.00000 278 -0.5266 2.00000 279 -0.4451 2.00000 280 -0.4313 2.00000 281 4.9114 0.00000 282 5.1742 0.00000 283 6.0310 0.00000 284 6.1897 0.00000 285 6.4043 0.00000 286 6.5774 0.00000 287 6.5813 0.00000 288 6.6564 0.00000 289 6.8716 0.00000 290 6.8907 0.00000 291 7.0606 0.00000 292 7.0854 0.00000 293 7.2162 0.00000 294 7.2501 0.00000 295 7.2702 0.00000 296 7.3302 0.00000 297 7.3700 0.00000 298 7.4551 0.00000 299 7.4553 0.00000 300 7.5221 0.00000 301 7.6207 0.00000 302 7.6524 0.00000 303 7.6701 0.00000 304 7.7016 0.00000 305 7.7404 0.00000 306 7.7828 0.00000 307 7.8556 0.00000 308 7.8890 0.00000 309 7.9269 0.00000 310 7.9630 0.00000 311 7.9683 0.00000 312 7.9980 0.00000 313 8.0091 0.00000 314 8.0701 0.00000 315 8.0834 0.00000 316 8.1488 0.00000 317 8.1526 0.00000 318 8.1736 0.00000 319 8.2258 0.00000 320 8.2308 0.00000 321 8.2944 0.00000 322 8.2987 0.00000 323 8.3833 0.00000 324 8.3890 0.00000 325 8.4138 0.00000 326 8.4477 0.00000 327 8.4723 0.00000 328 8.4949 0.00000 329 8.5493 0.00000 330 8.5554 0.00000 331 8.5738 0.00000 332 8.6377 0.00000 333 8.6669 0.00000 334 8.6731 0.00000 335 8.7433 0.00000 336 8.7502 0.00000 337 8.7700 0.00000 338 8.8059 0.00000 339 8.8670 0.00000 340 8.8833 0.00000 341 8.9239 0.00000 342 8.9244 0.00000 343 8.9837 0.00000 344 8.9940 0.00000 345 9.0009 0.00000 346 9.0122 0.00000 347 9.0855 0.00000 348 9.1321 0.00000 349 9.1622 0.00000 350 9.1680 0.00000 351 9.1771 0.00000 352 9.2101 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0737 2.00000 2 -28.0737 2.00000 3 -27.8171 2.00000 4 -27.8171 2.00000 5 -27.6019 2.00000 6 -27.6018 2.00000 7 -27.5956 2.00000 8 -27.5955 2.00000 9 -23.4725 2.00000 10 -23.4666 2.00000 11 -23.4082 2.00000 12 -23.4020 2.00000 13 -23.1607 2.00000 14 -23.1503 2.00000 15 -23.0934 2.00000 16 -23.0888 2.00000 17 -20.2126 2.00000 18 -20.1965 2.00000 19 -19.8001 2.00000 20 -19.7916 2.00000 21 -19.7884 2.00000 22 -19.7816 2.00000 23 -19.7752 2.00000 24 -19.7693 2.00000 25 -19.7310 2.00000 26 -19.7028 2.00000 27 -19.6807 2.00000 28 -19.6788 2.00000 29 -19.6181 2.00000 30 -19.6098 2.00000 31 -19.5500 2.00000 32 -19.5481 2.00000 33 -19.4966 2.00000 34 -19.4788 2.00000 35 -19.4641 2.00000 36 -19.4158 2.00000 37 -19.2788 2.00000 38 -19.2662 2.00000 39 -19.2263 2.00000 40 -19.2059 2.00000 41 -19.2046 2.00000 42 -19.1992 2.00000 43 -19.1704 2.00000 44 -19.1591 2.00000 45 -19.1380 2.00000 46 -19.1238 2.00000 47 -19.1046 2.00000 48 -19.0679 2.00000 49 -19.0340 2.00000 50 -19.0245 2.00000 51 -19.0241 2.00000 52 -18.9762 2.00000 53 -18.9575 2.00000 54 -18.9438 2.00000 55 -18.9265 2.00000 56 -18.8978 2.00000 57 -18.8911 2.00000 58 -18.8873 2.00000 59 -18.8569 2.00000 60 -18.8350 2.00000 61 -18.7964 2.00000 62 -18.7725 2.00000 63 -13.5092 2.00000 64 -13.5080 2.00000 65 -13.0697 2.00000 66 -13.0682 2.00000 67 -12.9403 2.00000 68 -12.9392 2.00000 69 -12.8082 2.00000 70 -12.8051 2.00000 71 -11.6006 2.00000 72 -11.5997 2.00000 73 -11.5690 2.00000 74 -11.5687 2.00000 75 -11.5484 2.00000 76 -11.5480 2.00000 77 -11.3594 2.00000 78 -11.3591 2.00000 79 -11.3132 2.00000 80 -11.3120 2.00000 81 -11.3025 2.00000 82 -11.3021 2.00000 83 -11.1885 2.00000 84 -11.1794 2.00000 85 -11.1508 2.00000 86 -11.1452 2.00000 87 -11.1198 2.00000 88 -11.1166 2.00000 89 -11.1000 2.00000 90 -11.0972 2.00000 91 -11.0963 2.00000 92 -11.0954 2.00000 93 -11.0820 2.00000 94 -11.0820 2.00000 95 -9.4744 2.00000 96 -9.2797 2.00000 97 -9.2337 2.00000 98 -9.1338 2.00000 99 -9.0943 2.00000 100 -8.9151 2.00000 101 -8.8940 2.00000 102 -8.6452 2.00000 103 -8.0917 2.00000 104 -8.0482 2.00000 105 -7.7617 2.00000 106 -7.7450 2.00000 107 -7.6839 2.00000 108 -7.6786 2.00000 109 -7.6312 2.00000 110 -7.6293 2.00000 111 -7.6194 2.00000 112 -7.5407 2.00000 113 -7.5224 2.00000 114 -7.4998 2.00000 115 -7.4586 2.00000 116 -7.4577 2.00000 117 -7.4521 2.00000 118 -7.3844 2.00000 119 -7.3620 2.00000 120 -7.3458 2.00000 121 -7.2254 2.00000 122 -7.1822 2.00000 123 -7.1348 2.00000 124 -7.0537 2.00000 125 -7.0276 2.00000 126 -6.9795 2.00000 127 -6.9424 2.00000 128 -6.8390 2.00000 129 -6.8317 2.00000 130 -6.7522 2.00000 131 -6.6189 2.00000 132 -6.6041 2.00000 133 -6.5915 2.00000 134 -6.5420 2.00000 135 -6.5174 2.00000 136 -6.5045 2.00000 137 -6.4636 2.00000 138 -6.4491 2.00000 139 -6.3552 2.00000 140 -6.2700 2.00000 141 -6.2323 2.00000 142 -6.1982 2.00000 143 -6.1210 2.00000 144 -6.1076 2.00000 145 -6.0072 2.00000 146 -5.9565 2.00000 147 -5.7766 2.00000 148 -5.7574 2.00000 149 -5.3696 2.00000 150 -5.2957 2.00000 151 -5.2861 2.00000 152 -5.2813 2.00000 153 -5.2171 2.00000 154 -5.2065 2.00000 155 -4.9411 2.00000 156 -4.8861 2.00000 157 -4.7782 2.00000 158 -4.7189 2.00000 159 -4.7065 2.00000 160 -4.6130 2.00000 161 -4.5083 2.00000 162 -4.4961 2.00000 163 -4.4280 2.00000 164 -4.3909 2.00000 165 -4.2832 2.00000 166 -4.2641 2.00000 167 -4.0785 2.00000 168 -4.0480 2.00000 169 -3.8087 2.00000 170 -3.6521 2.00000 171 -3.6457 2.00000 172 -3.6438 2.00000 173 -3.5526 2.00000 174 -3.5371 2.00000 175 -3.5120 2.00000 176 -3.5062 2.00000 177 -3.4772 2.00000 178 -3.4354 2.00000 179 -3.4324 2.00000 180 -3.4228 2.00000 181 -3.3843 2.00000 182 -3.3224 2.00000 183 -3.2736 2.00000 184 -3.2670 2.00000 185 -3.2370 2.00000 186 -3.2144 2.00000 187 -3.1654 2.00000 188 -3.1535 2.00000 189 -3.1532 2.00000 190 -3.0936 2.00000 191 -3.0400 2.00000 192 -3.0396 2.00000 193 -2.9749 2.00000 194 -2.9699 2.00000 195 -2.9298 2.00000 196 -2.9133 2.00000 197 -2.9061 2.00000 198 -2.8724 2.00000 199 -2.7813 2.00000 200 -2.7619 2.00000 201 -2.7311 2.00000 202 -2.6722 2.00000 203 -2.6207 2.00000 204 -2.6090 2.00000 205 -2.5988 2.00000 206 -2.5907 2.00000 207 -2.5595 2.00000 208 -2.4919 2.00000 209 -2.4400 2.00000 210 -2.4196 2.00000 211 -2.3924 2.00000 212 -2.3116 2.00000 213 -2.2800 2.00000 214 -2.2636 2.00000 215 -2.1576 2.00000 216 -2.1055 2.00000 217 -2.0612 2.00000 218 -2.0550 2.00000 219 -2.0443 2.00000 220 -1.9712 2.00000 221 -1.8911 2.00000 222 -1.8618 2.00000 223 -1.8387 2.00000 224 -1.8047 2.00000 225 -1.8047 2.00000 226 -1.7630 2.00000 227 -1.7532 2.00000 228 -1.7367 2.00000 229 -1.6863 2.00000 230 -1.6575 2.00000 231 -1.6401 2.00000 232 -1.5731 2.00000 233 -1.5716 2.00000 234 -1.5278 2.00000 235 -1.5170 2.00000 236 -1.4817 2.00000 237 -1.3852 2.00000 238 -1.3394 2.00000 239 -1.3338 2.00000 240 -1.3170 2.00000 241 -1.3088 2.00000 242 -1.2501 2.00000 243 -1.2475 2.00000 244 -1.2468 2.00000 245 -1.2390 2.00000 246 -1.1660 2.00000 247 -1.1523 2.00000 248 -1.1236 2.00000 249 -1.1124 2.00000 250 -1.0754 2.00000 251 -1.0591 2.00000 252 -1.0441 2.00000 253 -1.0196 2.00000 254 -1.0037 2.00000 255 -0.9889 2.00000 256 -0.9771 2.00000 257 -0.9706 2.00000 258 -0.9480 2.00000 259 -0.9079 2.00000 260 -0.8950 2.00000 261 -0.8931 2.00000 262 -0.8811 2.00000 263 -0.8771 2.00000 264 -0.8762 2.00000 265 -0.8467 2.00000 266 -0.8394 2.00000 267 -0.8013 2.00000 268 -0.7925 2.00000 269 -0.7852 2.00000 270 -0.7569 2.00000 271 -0.7483 2.00000 272 -0.7363 2.00000 273 -0.7200 2.00000 274 -0.6893 2.00000 275 -0.6336 2.00000 276 -0.6095 2.00000 277 -0.5875 2.00000 278 -0.5359 2.00000 279 -0.4372 2.00000 280 -0.4239 2.00000 281 5.0880 0.00000 282 5.3252 0.00000 283 5.4653 0.00000 284 6.0835 0.00000 285 6.3800 0.00000 286 6.5599 0.00000 287 6.7273 0.00000 288 6.8865 0.00000 289 6.8887 0.00000 290 6.9209 0.00000 291 7.0752 0.00000 292 7.1073 0.00000 293 7.2806 0.00000 294 7.3048 0.00000 295 7.3091 0.00000 296 7.3525 0.00000 297 7.3674 0.00000 298 7.4523 0.00000 299 7.4724 0.00000 300 7.4832 0.00000 301 7.5213 0.00000 302 7.6301 0.00000 303 7.6793 0.00000 304 7.7379 0.00000 305 7.7888 0.00000 306 7.8212 0.00000 307 7.8242 0.00000 308 7.8685 0.00000 309 7.9264 0.00000 310 7.9320 0.00000 311 7.9615 0.00000 312 7.9899 0.00000 313 8.0032 0.00000 314 8.0156 0.00000 315 8.1151 0.00000 316 8.1178 0.00000 317 8.1624 0.00000 318 8.1973 0.00000 319 8.2264 0.00000 320 8.2471 0.00000 321 8.2820 0.00000 322 8.3079 0.00000 323 8.3763 0.00000 324 8.3804 0.00000 325 8.4154 0.00000 326 8.4315 0.00000 327 8.4623 0.00000 328 8.5485 0.00000 329 8.5647 0.00000 330 8.5655 0.00000 331 8.5799 0.00000 332 8.6059 0.00000 333 8.6580 0.00000 334 8.6682 0.00000 335 8.7042 0.00000 336 8.7122 0.00000 337 8.7822 0.00000 338 8.7941 0.00000 339 8.8270 0.00000 340 8.8282 0.00000 341 8.8399 0.00000 342 8.8434 0.00000 343 8.9404 0.00000 344 8.9479 0.00000 345 8.9796 0.00000 346 9.0187 0.00000 347 9.0195 0.00000 348 9.1550 0.00000 349 9.1778 0.00000 350 9.1957 0.00000 351 9.2103 0.00000 352 9.2410 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0737 2.00000 2 -28.0737 2.00000 3 -27.8171 2.00000 4 -27.8171 2.00000 5 -27.6019 2.00000 6 -27.6018 2.00000 7 -27.5956 2.00000 8 -27.5955 2.00000 9 -23.4738 2.00000 10 -23.4647 2.00000 11 -23.4063 2.00000 12 -23.4036 2.00000 13 -23.1599 2.00000 14 -23.1515 2.00000 15 -23.0945 2.00000 16 -23.0879 2.00000 17 -20.2055 2.00000 18 -20.2039 2.00000 19 -19.8130 2.00000 20 -19.8052 2.00000 21 -19.7877 2.00000 22 -19.7791 2.00000 23 -19.7769 2.00000 24 -19.7459 2.00000 25 -19.7309 2.00000 26 -19.7020 2.00000 27 -19.6790 2.00000 28 -19.6696 2.00000 29 -19.6170 2.00000 30 -19.6105 2.00000 31 -19.5505 2.00000 32 -19.5461 2.00000 33 -19.5037 2.00000 34 -19.4796 2.00000 35 -19.4753 2.00000 36 -19.4022 2.00000 37 -19.2874 2.00000 38 -19.2539 2.00000 39 -19.2141 2.00000 40 -19.2140 2.00000 41 -19.2029 2.00000 42 -19.2026 2.00000 43 -19.1727 2.00000 44 -19.1536 2.00000 45 -19.1486 2.00000 46 -19.1075 2.00000 47 -19.0922 2.00000 48 -19.0722 2.00000 49 -19.0660 2.00000 50 -19.0232 2.00000 51 -19.0161 2.00000 52 -18.9756 2.00000 53 -18.9564 2.00000 54 -18.9435 2.00000 55 -18.9292 2.00000 56 -18.8995 2.00000 57 -18.8917 2.00000 58 -18.8887 2.00000 59 -18.8573 2.00000 60 -18.8332 2.00000 61 -18.7953 2.00000 62 -18.7728 2.00000 63 -13.5123 2.00000 64 -13.5114 2.00000 65 -13.0635 2.00000 66 -13.0626 2.00000 67 -12.9412 2.00000 68 -12.9385 2.00000 69 -12.8084 2.00000 70 -12.8045 2.00000 71 -11.6010 2.00000 72 -11.6001 2.00000 73 -11.5697 2.00000 74 -11.5684 2.00000 75 -11.5516 2.00000 76 -11.5510 2.00000 77 -11.3593 2.00000 78 -11.3590 2.00000 79 -11.3145 2.00000 80 -11.3107 2.00000 81 -11.3027 2.00000 82 -11.3013 2.00000 83 -11.1895 2.00000 84 -11.1810 2.00000 85 -11.1511 2.00000 86 -11.1437 2.00000 87 -11.1198 2.00000 88 -11.1168 2.00000 89 -11.0985 2.00000 90 -11.0980 2.00000 91 -11.0970 2.00000 92 -11.0954 2.00000 93 -11.0821 2.00000 94 -11.0808 2.00000 95 -9.3963 2.00000 96 -9.2426 2.00000 97 -9.2024 2.00000 98 -9.1802 2.00000 99 -9.0027 2.00000 100 -8.9704 2.00000 101 -8.9612 2.00000 102 -8.7749 2.00000 103 -8.0790 2.00000 104 -8.0599 2.00000 105 -7.7956 2.00000 106 -7.7584 2.00000 107 -7.6632 2.00000 108 -7.6600 2.00000 109 -7.6451 2.00000 110 -7.6381 2.00000 111 -7.5750 2.00000 112 -7.5554 2.00000 113 -7.5488 2.00000 114 -7.5056 2.00000 115 -7.4705 2.00000 116 -7.4567 2.00000 117 -7.4455 2.00000 118 -7.4133 2.00000 119 -7.4015 2.00000 120 -7.2762 2.00000 121 -7.2177 2.00000 122 -7.2097 2.00000 123 -7.1446 2.00000 124 -7.0853 2.00000 125 -6.9815 2.00000 126 -6.8989 2.00000 127 -6.8958 2.00000 128 -6.8695 2.00000 129 -6.7571 2.00000 130 -6.6999 2.00000 131 -6.6951 2.00000 132 -6.6296 2.00000 133 -6.5736 2.00000 134 -6.5674 2.00000 135 -6.5511 2.00000 136 -6.5002 2.00000 137 -6.3723 2.00000 138 -6.3622 2.00000 139 -6.3498 2.00000 140 -6.3041 2.00000 141 -6.3028 2.00000 142 -6.1894 2.00000 143 -6.1673 2.00000 144 -6.1445 2.00000 145 -5.9782 2.00000 146 -5.9775 2.00000 147 -5.7812 2.00000 148 -5.7353 2.00000 149 -5.3884 2.00000 150 -5.2856 2.00000 151 -5.2825 2.00000 152 -5.2536 2.00000 153 -5.2094 2.00000 154 -5.1730 2.00000 155 -4.9812 2.00000 156 -4.8902 2.00000 157 -4.8287 2.00000 158 -4.6907 2.00000 159 -4.6318 2.00000 160 -4.6239 2.00000 161 -4.5733 2.00000 162 -4.4566 2.00000 163 -4.4382 2.00000 164 -4.3863 2.00000 165 -4.2367 2.00000 166 -4.1908 2.00000 167 -4.1631 2.00000 168 -4.1331 2.00000 169 -3.7734 2.00000 170 -3.7500 2.00000 171 -3.7210 2.00000 172 -3.6224 2.00000 173 -3.5544 2.00000 174 -3.5502 2.00000 175 -3.4862 2.00000 176 -3.4551 2.00000 177 -3.4502 2.00000 178 -3.4131 2.00000 179 -3.3974 2.00000 180 -3.3853 2.00000 181 -3.2968 2.00000 182 -3.2845 2.00000 183 -3.2477 2.00000 184 -3.2301 2.00000 185 -3.2024 2.00000 186 -3.1842 2.00000 187 -3.1684 2.00000 188 -3.1315 2.00000 189 -3.1058 2.00000 190 -3.0967 2.00000 191 -3.0955 2.00000 192 -3.0368 2.00000 193 -2.9968 2.00000 194 -2.9884 2.00000 195 -2.9687 2.00000 196 -2.8875 2.00000 197 -2.8763 2.00000 198 -2.8715 2.00000 199 -2.8428 2.00000 200 -2.8163 2.00000 201 -2.7501 2.00000 202 -2.6831 2.00000 203 -2.6721 2.00000 204 -2.6574 2.00000 205 -2.6536 2.00000 206 -2.6073 2.00000 207 -2.5757 2.00000 208 -2.5565 2.00000 209 -2.4264 2.00000 210 -2.4138 2.00000 211 -2.3388 2.00000 212 -2.3040 2.00000 213 -2.2727 2.00000 214 -2.2479 2.00000 215 -2.2313 2.00000 216 -2.1489 2.00000 217 -2.0896 2.00000 218 -2.0522 2.00000 219 -1.9769 2.00000 220 -1.9196 2.00000 221 -1.8868 2.00000 222 -1.8226 2.00000 223 -1.8170 2.00000 224 -1.8071 2.00000 225 -1.7776 2.00000 226 -1.7720 2.00000 227 -1.7012 2.00000 228 -1.6707 2.00000 229 -1.6639 2.00000 230 -1.6405 2.00000 231 -1.6337 2.00000 232 -1.6245 2.00000 233 -1.5962 2.00000 234 -1.5928 2.00000 235 -1.5402 2.00000 236 -1.5127 2.00000 237 -1.3583 2.00000 238 -1.3567 2.00000 239 -1.3276 2.00000 240 -1.3051 2.00000 241 -1.2859 2.00000 242 -1.2562 2.00000 243 -1.2505 2.00000 244 -1.2274 2.00000 245 -1.2074 2.00000 246 -1.1640 2.00000 247 -1.1334 2.00000 248 -1.1234 2.00000 249 -1.1121 2.00000 250 -1.1047 2.00000 251 -1.0784 2.00000 252 -1.0243 2.00000 253 -1.0183 2.00000 254 -1.0102 2.00000 255 -0.9907 2.00000 256 -0.9832 2.00000 257 -0.9556 2.00000 258 -0.9413 2.00000 259 -0.9323 2.00000 260 -0.9288 2.00000 261 -0.9137 2.00000 262 -0.8996 2.00000 263 -0.8897 2.00000 264 -0.8728 2.00000 265 -0.8608 2.00000 266 -0.8259 2.00000 267 -0.8152 2.00000 268 -0.8038 2.00000 269 -0.8025 2.00000 270 -0.7993 2.00000 271 -0.7931 2.00000 272 -0.7150 2.00000 273 -0.7042 2.00000 274 -0.6748 2.00000 275 -0.6045 2.00000 276 -0.5980 2.00000 277 -0.5817 2.00000 278 -0.5772 2.00000 279 -0.4430 2.00000 280 -0.4083 2.00000 281 5.1524 0.00000 282 5.4069 0.00000 283 6.1021 0.00000 284 6.1520 0.00000 285 6.2043 0.00000 286 6.3846 0.00000 287 6.7513 0.00000 288 6.7732 0.00000 289 6.8342 0.00000 290 6.8758 0.00000 291 6.8980 0.00000 292 7.0207 0.00000 293 7.0481 0.00000 294 7.1184 0.00000 295 7.1371 0.00000 296 7.2659 0.00000 297 7.3538 0.00000 298 7.3657 0.00000 299 7.4200 0.00000 300 7.5840 0.00000 301 7.6334 0.00000 302 7.6368 0.00000 303 7.6649 0.00000 304 7.7045 0.00000 305 7.7275 0.00000 306 7.7334 0.00000 307 7.7739 0.00000 308 7.8139 0.00000 309 7.9377 0.00000 310 7.9629 0.00000 311 7.9745 0.00000 312 8.0083 0.00000 313 8.0232 0.00000 314 8.0632 0.00000 315 8.0849 0.00000 316 8.1530 0.00000 317 8.1841 0.00000 318 8.2189 0.00000 319 8.2347 0.00000 320 8.2413 0.00000 321 8.2804 0.00000 322 8.3210 0.00000 323 8.4051 0.00000 324 8.4624 0.00000 325 8.4702 0.00000 326 8.4881 0.00000 327 8.5456 0.00000 328 8.6007 0.00000 329 8.6010 0.00000 330 8.6510 0.00000 331 8.6575 0.00000 332 8.7259 0.00000 333 8.7501 0.00000 334 8.7871 0.00000 335 8.8109 0.00000 336 8.8310 0.00000 337 8.8374 0.00000 338 8.8500 0.00000 339 8.8671 0.00000 340 8.8789 0.00000 341 8.9053 0.00000 342 8.9152 0.00000 343 8.9310 0.00000 344 8.9742 0.00000 345 8.9781 0.00000 346 9.0702 0.00000 347 9.0899 0.00000 348 9.1027 0.00000 349 9.1157 0.00000 350 9.1280 0.00000 351 9.1616 0.00000 352 9.2225 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0737 2.00000 2 -28.0737 2.00000 3 -27.8171 2.00000 4 -27.8171 2.00000 5 -27.6019 2.00000 6 -27.6019 2.00000 7 -27.5956 2.00000 8 -27.5956 2.00000 9 -23.4730 2.00000 10 -23.4655 2.00000 11 -23.4072 2.00000 12 -23.4027 2.00000 13 -23.1605 2.00000 14 -23.1510 2.00000 15 -23.0941 2.00000 16 -23.0884 2.00000 17 -20.2056 2.00000 18 -20.2040 2.00000 19 -19.8196 2.00000 20 -19.7915 2.00000 21 -19.7907 2.00000 22 -19.7800 2.00000 23 -19.7766 2.00000 24 -19.7481 2.00000 25 -19.7363 2.00000 26 -19.6957 2.00000 27 -19.6788 2.00000 28 -19.6730 2.00000 29 -19.6148 2.00000 30 -19.6134 2.00000 31 -19.5487 2.00000 32 -19.5484 2.00000 33 -19.5037 2.00000 34 -19.4791 2.00000 35 -19.4749 2.00000 36 -19.4031 2.00000 37 -19.2814 2.00000 38 -19.2612 2.00000 39 -19.2187 2.00000 40 -19.2069 2.00000 41 -19.2035 2.00000 42 -19.2035 2.00000 43 -19.1717 2.00000 44 -19.1571 2.00000 45 -19.1449 2.00000 46 -19.1076 2.00000 47 -19.0989 2.00000 48 -19.0660 2.00000 49 -19.0536 2.00000 50 -19.0418 2.00000 51 -19.0119 2.00000 52 -18.9746 2.00000 53 -18.9567 2.00000 54 -18.9435 2.00000 55 -18.9289 2.00000 56 -18.8996 2.00000 57 -18.8909 2.00000 58 -18.8888 2.00000 59 -18.8570 2.00000 60 -18.8341 2.00000 61 -18.7956 2.00000 62 -18.7726 2.00000 63 -13.5119 2.00000 64 -13.5118 2.00000 65 -13.0632 2.00000 66 -13.0628 2.00000 67 -12.9401 2.00000 68 -12.9396 2.00000 69 -12.8064 2.00000 70 -12.8063 2.00000 71 -11.6009 2.00000 72 -11.6004 2.00000 73 -11.5695 2.00000 74 -11.5687 2.00000 75 -11.5514 2.00000 76 -11.5512 2.00000 77 -11.3592 2.00000 78 -11.3591 2.00000 79 -11.3134 2.00000 80 -11.3124 2.00000 81 -11.3024 2.00000 82 -11.3016 2.00000 83 -11.1857 2.00000 84 -11.1854 2.00000 85 -11.1472 2.00000 86 -11.1471 2.00000 87 -11.1183 2.00000 88 -11.1182 2.00000 89 -11.0986 2.00000 90 -11.0981 2.00000 91 -11.0964 2.00000 92 -11.0961 2.00000 93 -11.0815 2.00000 94 -11.0814 2.00000 95 -9.3983 2.00000 96 -9.2308 2.00000 97 -9.2005 2.00000 98 -9.1818 2.00000 99 -9.0061 2.00000 100 -8.9796 2.00000 101 -8.9636 2.00000 102 -8.7697 2.00000 103 -8.0789 2.00000 104 -8.0599 2.00000 105 -7.8050 2.00000 106 -7.7396 2.00000 107 -7.6672 2.00000 108 -7.6553 2.00000 109 -7.6449 2.00000 110 -7.6379 2.00000 111 -7.6110 2.00000 112 -7.5680 2.00000 113 -7.5374 2.00000 114 -7.4868 2.00000 115 -7.4641 2.00000 116 -7.4587 2.00000 117 -7.4529 2.00000 118 -7.4210 2.00000 119 -7.3614 2.00000 120 -7.2790 2.00000 121 -7.2175 2.00000 122 -7.2065 2.00000 123 -7.1620 2.00000 124 -7.0936 2.00000 125 -6.9934 2.00000 126 -6.9055 2.00000 127 -6.8834 2.00000 128 -6.8623 2.00000 129 -6.7412 2.00000 130 -6.7237 2.00000 131 -6.6926 2.00000 132 -6.6427 2.00000 133 -6.5609 2.00000 134 -6.5527 2.00000 135 -6.5498 2.00000 136 -6.5252 2.00000 137 -6.3697 2.00000 138 -6.3616 2.00000 139 -6.3272 2.00000 140 -6.3178 2.00000 141 -6.2924 2.00000 142 -6.1741 2.00000 143 -6.1735 2.00000 144 -6.1630 2.00000 145 -5.9887 2.00000 146 -5.9635 2.00000 147 -5.7718 2.00000 148 -5.7474 2.00000 149 -5.3566 2.00000 150 -5.2999 2.00000 151 -5.2875 2.00000 152 -5.2367 2.00000 153 -5.2193 2.00000 154 -5.2011 2.00000 155 -4.9414 2.00000 156 -4.9406 2.00000 157 -4.7790 2.00000 158 -4.7298 2.00000 159 -4.6454 2.00000 160 -4.6194 2.00000 161 -4.5223 2.00000 162 -4.4682 2.00000 163 -4.4348 2.00000 164 -4.4159 2.00000 165 -4.2334 2.00000 166 -4.2004 2.00000 167 -4.1742 2.00000 168 -4.1258 2.00000 169 -3.7736 2.00000 170 -3.7538 2.00000 171 -3.7128 2.00000 172 -3.6201 2.00000 173 -3.5709 2.00000 174 -3.5366 2.00000 175 -3.5042 2.00000 176 -3.4378 2.00000 177 -3.4338 2.00000 178 -3.4206 2.00000 179 -3.4027 2.00000 180 -3.3858 2.00000 181 -3.3282 2.00000 182 -3.2533 2.00000 183 -3.2426 2.00000 184 -3.2090 2.00000 185 -3.2041 2.00000 186 -3.1953 2.00000 187 -3.1543 2.00000 188 -3.1500 2.00000 189 -3.1311 2.00000 190 -3.0834 2.00000 191 -3.0681 2.00000 192 -3.0637 2.00000 193 -3.0029 2.00000 194 -2.9398 2.00000 195 -2.9319 2.00000 196 -2.9219 2.00000 197 -2.8736 2.00000 198 -2.8555 2.00000 199 -2.8241 2.00000 200 -2.8227 2.00000 201 -2.7591 2.00000 202 -2.7473 2.00000 203 -2.6641 2.00000 204 -2.6620 2.00000 205 -2.6337 2.00000 206 -2.6180 2.00000 207 -2.5824 2.00000 208 -2.5669 2.00000 209 -2.4097 2.00000 210 -2.3819 2.00000 211 -2.3345 2.00000 212 -2.3319 2.00000 213 -2.2517 2.00000 214 -2.2508 2.00000 215 -2.2454 2.00000 216 -2.1405 2.00000 217 -2.0956 2.00000 218 -2.0633 2.00000 219 -1.9865 2.00000 220 -1.9331 2.00000 221 -1.8733 2.00000 222 -1.8259 2.00000 223 -1.8123 2.00000 224 -1.8059 2.00000 225 -1.7925 2.00000 226 -1.7863 2.00000 227 -1.7173 2.00000 228 -1.6643 2.00000 229 -1.6534 2.00000 230 -1.6421 2.00000 231 -1.6390 2.00000 232 -1.6122 2.00000 233 -1.6090 2.00000 234 -1.5730 2.00000 235 -1.5170 2.00000 236 -1.5070 2.00000 237 -1.3757 2.00000 238 -1.3325 2.00000 239 -1.3234 2.00000 240 -1.3131 2.00000 241 -1.3121 2.00000 242 -1.2587 2.00000 243 -1.2454 2.00000 244 -1.2304 2.00000 245 -1.2195 2.00000 246 -1.1639 2.00000 247 -1.1446 2.00000 248 -1.1283 2.00000 249 -1.1079 2.00000 250 -1.0782 2.00000 251 -1.0782 2.00000 252 -1.0531 2.00000 253 -1.0212 2.00000 254 -1.0007 2.00000 255 -0.9880 2.00000 256 -0.9734 2.00000 257 -0.9668 2.00000 258 -0.9385 2.00000 259 -0.9162 2.00000 260 -0.9130 2.00000 261 -0.8907 2.00000 262 -0.8868 2.00000 263 -0.8854 2.00000 264 -0.8615 2.00000 265 -0.8530 2.00000 266 -0.8432 2.00000 267 -0.8206 2.00000 268 -0.8107 2.00000 269 -0.8078 2.00000 270 -0.8064 2.00000 271 -0.7747 2.00000 272 -0.7584 2.00000 273 -0.6990 2.00000 274 -0.6834 2.00000 275 -0.6352 2.00000 276 -0.6003 2.00000 277 -0.5887 2.00000 278 -0.5219 2.00000 279 -0.4407 2.00000 280 -0.4296 2.00000 281 5.2969 0.00000 282 5.6937 0.00000 283 5.7114 0.00000 284 5.7801 0.00000 285 6.3179 0.00000 286 6.4623 0.00000 287 6.6133 0.00000 288 6.6656 0.00000 289 6.8426 0.00000 290 6.8669 0.00000 291 7.0490 0.00000 292 7.1197 0.00000 293 7.1215 0.00000 294 7.1674 0.00000 295 7.2035 0.00000 296 7.3309 0.00000 297 7.3555 0.00000 298 7.4149 0.00000 299 7.4874 0.00000 300 7.5197 0.00000 301 7.5386 0.00000 302 7.6200 0.00000 303 7.6229 0.00000 304 7.7251 0.00000 305 7.7581 0.00000 306 7.7987 0.00000 307 7.8649 0.00000 308 7.8968 0.00000 309 7.9229 0.00000 310 7.9308 0.00000 311 7.9478 0.00000 312 8.0051 0.00000 313 8.0100 0.00000 314 8.0704 0.00000 315 8.0885 0.00000 316 8.1373 0.00000 317 8.1382 0.00000 318 8.1712 0.00000 319 8.1990 0.00000 320 8.2504 0.00000 321 8.3401 0.00000 322 8.3723 0.00000 323 8.4263 0.00000 324 8.4413 0.00000 325 8.4451 0.00000 326 8.4611 0.00000 327 8.4989 0.00000 328 8.5353 0.00000 329 8.5821 0.00000 330 8.6036 0.00000 331 8.6108 0.00000 332 8.6479 0.00000 333 8.6572 0.00000 334 8.7420 0.00000 335 8.7729 0.00000 336 8.7800 0.00000 337 8.8084 0.00000 338 8.8334 0.00000 339 8.8688 0.00000 340 8.8759 0.00000 341 8.8997 0.00000 342 8.9636 0.00000 343 9.0183 0.00000 344 9.0480 0.00000 345 9.0495 0.00000 346 9.0904 0.00000 347 9.0923 0.00000 348 9.1234 0.00000 349 9.1469 0.00000 350 9.2136 0.00000 351 9.2266 0.00000 352 9.2412 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0737 2.00000 2 -28.0737 2.00000 3 -27.8171 2.00000 4 -27.8171 2.00000 5 -27.6019 2.00000 6 -27.6018 2.00000 7 -27.5956 2.00000 8 -27.5955 2.00000 9 -23.4722 2.00000 10 -23.4663 2.00000 11 -23.4081 2.00000 12 -23.4019 2.00000 13 -23.1609 2.00000 14 -23.1504 2.00000 15 -23.0936 2.00000 16 -23.0890 2.00000 17 -20.2057 2.00000 18 -20.2040 2.00000 19 -19.8206 2.00000 20 -19.7902 2.00000 21 -19.7879 2.00000 22 -19.7788 2.00000 23 -19.7738 2.00000 24 -19.7514 2.00000 25 -19.7443 2.00000 26 -19.6854 2.00000 27 -19.6792 2.00000 28 -19.6788 2.00000 29 -19.6144 2.00000 30 -19.6140 2.00000 31 -19.5517 2.00000 32 -19.5460 2.00000 33 -19.5026 2.00000 34 -19.4782 2.00000 35 -19.4761 2.00000 36 -19.4038 2.00000 37 -19.2740 2.00000 38 -19.2662 2.00000 39 -19.2267 2.00000 40 -19.2054 2.00000 41 -19.2041 2.00000 42 -19.1993 2.00000 43 -19.1694 2.00000 44 -19.1604 2.00000 45 -19.1417 2.00000 46 -19.1084 2.00000 47 -19.1043 2.00000 48 -19.0585 2.00000 49 -19.0585 2.00000 50 -19.0311 2.00000 51 -19.0177 2.00000 52 -18.9770 2.00000 53 -18.9572 2.00000 54 -18.9440 2.00000 55 -18.9289 2.00000 56 -18.8999 2.00000 57 -18.8899 2.00000 58 -18.8886 2.00000 59 -18.8561 2.00000 60 -18.8349 2.00000 61 -18.7960 2.00000 62 -18.7724 2.00000 63 -13.5122 2.00000 64 -13.5115 2.00000 65 -13.0630 2.00000 66 -13.0630 2.00000 67 -12.9406 2.00000 68 -12.9390 2.00000 69 -12.8084 2.00000 70 -12.8043 2.00000 71 -11.6008 2.00000 72 -11.6006 2.00000 73 -11.5705 2.00000 74 -11.5676 2.00000 75 -11.5514 2.00000 76 -11.5512 2.00000 77 -11.3594 2.00000 78 -11.3589 2.00000 79 -11.3136 2.00000 80 -11.3120 2.00000 81 -11.3023 2.00000 82 -11.3022 2.00000 83 -11.1901 2.00000 84 -11.1801 2.00000 85 -11.1506 2.00000 86 -11.1449 2.00000 87 -11.1203 2.00000 88 -11.1162 2.00000 89 -11.0988 2.00000 90 -11.0977 2.00000 91 -11.0974 2.00000 92 -11.0950 2.00000 93 -11.0822 2.00000 94 -11.0807 2.00000 95 -9.3999 2.00000 96 -9.2229 2.00000 97 -9.1956 2.00000 98 -9.1770 2.00000 99 -9.0340 2.00000 100 -8.9714 2.00000 101 -8.9638 2.00000 102 -8.7652 2.00000 103 -8.0798 2.00000 104 -8.0608 2.00000 105 -7.8115 2.00000 106 -7.7159 2.00000 107 -7.6753 2.00000 108 -7.6564 2.00000 109 -7.6381 2.00000 110 -7.6251 2.00000 111 -7.6221 2.00000 112 -7.6080 2.00000 113 -7.5042 2.00000 114 -7.4884 2.00000 115 -7.4740 2.00000 116 -7.4635 2.00000 117 -7.4460 2.00000 118 -7.4337 2.00000 119 -7.3328 2.00000 120 -7.2855 2.00000 121 -7.2088 2.00000 122 -7.1922 2.00000 123 -7.1884 2.00000 124 -7.1104 2.00000 125 -6.9850 2.00000 126 -6.8867 2.00000 127 -6.8796 2.00000 128 -6.8647 2.00000 129 -6.7553 2.00000 130 -6.7251 2.00000 131 -6.7089 2.00000 132 -6.6040 2.00000 133 -6.5978 2.00000 134 -6.5915 2.00000 135 -6.5335 2.00000 136 -6.5017 2.00000 137 -6.3702 2.00000 138 -6.3424 2.00000 139 -6.3325 2.00000 140 -6.3173 2.00000 141 -6.2833 2.00000 142 -6.2023 2.00000 143 -6.1702 2.00000 144 -6.1479 2.00000 145 -6.0030 2.00000 146 -5.9466 2.00000 147 -5.7644 2.00000 148 -5.7604 2.00000 149 -5.3413 2.00000 150 -5.2827 2.00000 151 -5.2672 2.00000 152 -5.2636 2.00000 153 -5.2408 2.00000 154 -5.1955 2.00000 155 -4.9693 2.00000 156 -4.9273 2.00000 157 -4.7909 2.00000 158 -4.7064 2.00000 159 -4.6752 2.00000 160 -4.5902 2.00000 161 -4.4992 2.00000 162 -4.4733 2.00000 163 -4.4710 2.00000 164 -4.4108 2.00000 165 -4.2281 2.00000 166 -4.2052 2.00000 167 -4.1754 2.00000 168 -4.1327 2.00000 169 -3.7711 2.00000 170 -3.7499 2.00000 171 -3.7241 2.00000 172 -3.6322 2.00000 173 -3.5674 2.00000 174 -3.5090 2.00000 175 -3.5052 2.00000 176 -3.4317 2.00000 177 -3.4295 2.00000 178 -3.4185 2.00000 179 -3.3962 2.00000 180 -3.3892 2.00000 181 -3.2871 2.00000 182 -3.2827 2.00000 183 -3.2613 2.00000 184 -3.2324 2.00000 185 -3.2309 2.00000 186 -3.1619 2.00000 187 -3.1245 2.00000 188 -3.1159 2.00000 189 -3.1049 2.00000 190 -3.1015 2.00000 191 -3.0780 2.00000 192 -3.0650 2.00000 193 -3.0344 2.00000 194 -2.9737 2.00000 195 -2.9729 2.00000 196 -2.8827 2.00000 197 -2.8710 2.00000 198 -2.8424 2.00000 199 -2.8351 2.00000 200 -2.8135 2.00000 201 -2.7399 2.00000 202 -2.7210 2.00000 203 -2.6788 2.00000 204 -2.6748 2.00000 205 -2.6439 2.00000 206 -2.5853 2.00000 207 -2.5832 2.00000 208 -2.5624 2.00000 209 -2.4526 2.00000 210 -2.3769 2.00000 211 -2.3539 2.00000 212 -2.3058 2.00000 213 -2.2586 2.00000 214 -2.2505 2.00000 215 -2.2296 2.00000 216 -2.1327 2.00000 217 -2.0932 2.00000 218 -2.0796 2.00000 219 -1.9849 2.00000 220 -1.9341 2.00000 221 -1.8889 2.00000 222 -1.8297 2.00000 223 -1.8252 2.00000 224 -1.8068 2.00000 225 -1.8002 2.00000 226 -1.7810 2.00000 227 -1.7007 2.00000 228 -1.6736 2.00000 229 -1.6528 2.00000 230 -1.6498 2.00000 231 -1.6380 2.00000 232 -1.6089 2.00000 233 -1.5963 2.00000 234 -1.5725 2.00000 235 -1.5239 2.00000 236 -1.4841 2.00000 237 -1.3875 2.00000 238 -1.3419 2.00000 239 -1.3218 2.00000 240 -1.3184 2.00000 241 -1.2990 2.00000 242 -1.2787 2.00000 243 -1.2760 2.00000 244 -1.2258 2.00000 245 -1.2022 2.00000 246 -1.1696 2.00000 247 -1.1453 2.00000 248 -1.1358 2.00000 249 -1.1119 2.00000 250 -1.0778 2.00000 251 -1.0463 2.00000 252 -1.0462 2.00000 253 -0.9961 2.00000 254 -0.9872 2.00000 255 -0.9811 2.00000 256 -0.9776 2.00000 257 -0.9496 2.00000 258 -0.9444 2.00000 259 -0.9258 2.00000 260 -0.9119 2.00000 261 -0.8993 2.00000 262 -0.8983 2.00000 263 -0.8853 2.00000 264 -0.8746 2.00000 265 -0.8740 2.00000 266 -0.8316 2.00000 267 -0.8227 2.00000 268 -0.8224 2.00000 269 -0.8009 2.00000 270 -0.7841 2.00000 271 -0.7779 2.00000 272 -0.7475 2.00000 273 -0.7118 2.00000 274 -0.6838 2.00000 275 -0.6408 2.00000 276 -0.6141 2.00000 277 -0.5829 2.00000 278 -0.5290 2.00000 279 -0.4290 2.00000 280 -0.4274 2.00000 281 5.3861 0.00000 282 5.6608 0.00000 283 5.8320 0.00000 284 5.9298 0.00000 285 5.9804 0.00000 286 6.2350 0.00000 287 6.5099 0.00000 288 6.6772 0.00000 289 6.8270 0.00000 290 6.8907 0.00000 291 7.1089 0.00000 292 7.1235 0.00000 293 7.2037 0.00000 294 7.2914 0.00000 295 7.3146 0.00000 296 7.3238 0.00000 297 7.3670 0.00000 298 7.4220 0.00000 299 7.4394 0.00000 300 7.5204 0.00000 301 7.5624 0.00000 302 7.7156 0.00000 303 7.7347 0.00000 304 7.7499 0.00000 305 7.7889 0.00000 306 7.8087 0.00000 307 7.8135 0.00000 308 7.8393 0.00000 309 7.8715 0.00000 310 7.9559 0.00000 311 8.0090 0.00000 312 8.0274 0.00000 313 8.0609 0.00000 314 8.0856 0.00000 315 8.1130 0.00000 316 8.1181 0.00000 317 8.1297 0.00000 318 8.2030 0.00000 319 8.2285 0.00000 320 8.2554 0.00000 321 8.2593 0.00000 322 8.2608 0.00000 323 8.3171 0.00000 324 8.3325 0.00000 325 8.4146 0.00000 326 8.4509 0.00000 327 8.4972 0.00000 328 8.5717 0.00000 329 8.5807 0.00000 330 8.5880 0.00000 331 8.6477 0.00000 332 8.6510 0.00000 333 8.6553 0.00000 334 8.7043 0.00000 335 8.7070 0.00000 336 8.7729 0.00000 337 8.7867 0.00000 338 8.8346 0.00000 339 8.8408 0.00000 340 8.8600 0.00000 341 8.9016 0.00000 342 8.9235 0.00000 343 8.9863 0.00000 344 9.0504 0.00000 345 9.0504 0.00000 346 9.0932 0.00000 347 9.1581 0.00000 348 9.1816 0.00000 349 9.2018 0.00000 350 9.2165 0.00000 351 9.2898 0.00000 352 9.3217 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.132 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.132 -2.148 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.747 -0.000 -0.000 -16.501 -0.000 -0.000 -0.000 -0.001 -0.000 -16.751 0.001 -0.000 -16.505 0.001 -0.002 -0.003 -0.000 0.001 -16.752 -0.000 0.001 -16.505 0.000 0.000 -16.501 -0.000 -0.000 -16.251 -0.000 -0.000 -0.000 -0.001 -0.000 -16.505 0.001 -0.000 -16.254 0.001 -0.002 -0.003 -0.000 0.001 -16.505 -0.000 0.001 -16.255 -0.000 -0.000 -0.003 0.000 0.000 -0.002 0.000 0.000 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.000 -0.002 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.012 -0.042 0.000 0.013 0.042 0.000 0.000 0.001 -0.001 0.001 -0.006 0.218 0.000 0.076 0.077 0.000 -0.067 -0.053 0.000 0.000 0.000 -0.001 -0.003 0.000 0.000 3.467 0.000 0.000 -1.424 0.000 0.000 0.041 0.005 0.000 0.000 0.000 -0.012 0.076 0.000 3.211 -0.018 0.000 -1.216 0.026 0.000 0.000 0.036 -0.010 -0.006 -0.042 0.077 0.000 -0.018 3.194 0.000 0.026 -1.198 0.000 0.000 -0.028 -0.015 0.006 0.000 0.000 -1.424 0.000 0.000 1.393 0.000 0.000 -0.032 -0.004 0.000 0.000 0.000 0.013 -0.067 0.000 -1.216 0.026 0.000 1.230 -0.034 0.000 0.000 -0.030 0.012 0.005 0.042 -0.053 0.000 0.026 -1.198 0.000 -0.034 1.212 0.000 0.000 0.022 0.013 -0.002 0.000 0.000 0.041 0.000 0.000 -0.032 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.004 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.036 -0.028 0.000 -0.030 0.022 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.010 -0.015 0.000 0.012 0.013 0.000 0.000 0.001 0.003 -0.000 0.001 -0.003 0.000 -0.006 0.006 0.000 0.005 -0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2980581 Edisp (eV): -12.53972 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1154.22121 1154.22121 1154.22121 Ewald -5342.26762 -8104.38754 -7520.01739 -0.00000 0.00000 380.73623 Hartree 5839.85017 3992.62075 4259.66411 0.00000 0.00002 328.55923 E(xc) -2509.38994 -2514.32947 -2511.78641 0.00016 0.00002 0.84129 Local -8770.49514 -4351.81297 -5069.19929 0.00162 -0.00002 -720.29994 n-local -687.48199 -696.38818 -691.79404 -0.01409 0.00011 -2.46904 augment 157.02977 168.71882 159.17996 0.00051 0.00002 1.84883 Kinetic 10172.14981 10365.53183 10233.27323 0.06351 0.00318 10.36025 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.53558 -14.52555 -13.86576 -0.00000 0.00000 0.45658 ------------------------------------------------------------------------------------- Total 0.08068 -0.35110 -0.32439 0.00000 0.00000 0.03342 in kB 0.08641 -0.37601 -0.34740 0.00000 0.00000 0.03580 external pressure = -0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1496.02 direct lattice vectors reciprocal lattice vectors 19.683093862 0.000000000 -0.174884524 0.050847569 -0.062297412 0.004788723 9.841546931 8.026015532 -0.087442262 0.000000000 0.124594825 0.000000000 -0.892597894 0.000000000 9.477772861 0.000938243 0.000000000 0.105598381 length of vectors 19.683870772 12.699630603 9.519711624 0.080556656 0.124594825 0.105602549 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.136E+03 0.106E-05 0.605E+02 0.135E+03 0.817E-11 -.609E+02 0.102E+01 0.136E-19 0.372E+00 -.718E-03 -.270E-07 -.641E-03 0.136E+03 -.106E-05 -.605E+02 -.135E+03 -.689E-11 0.609E+02 -.102E+01 -.136E-19 -.372E+00 0.718E-03 0.270E-07 0.641E-03 -.142E+03 -.253E-06 0.809E+02 0.141E+03 -.540E-11 -.806E+02 0.639E+00 -.169E-20 -.313E+00 0.709E-03 0.193E-07 -.345E-02 0.142E+03 0.253E-06 -.809E+02 -.141E+03 0.696E-11 0.806E+02 -.639E+00 0.169E-20 0.313E+00 -.709E-03 -.193E-07 0.345E-02 -.288E+02 -.725E+02 -.716E+02 0.282E+02 0.719E+02 0.721E+02 0.496E+00 0.538E+00 -.313E+00 -.201E-02 -.705E-03 -.497E-03 0.288E+02 -.725E+02 0.716E+02 -.282E+02 0.719E+02 -.721E+02 -.496E+00 0.538E+00 0.313E+00 0.201E-02 -.705E-03 0.497E-03 0.288E+02 0.725E+02 0.716E+02 -.282E+02 -.719E+02 -.721E+02 -.496E+00 -.538E+00 0.313E+00 0.201E-02 0.705E-03 0.497E-03 -.288E+02 0.725E+02 -.716E+02 0.282E+02 -.719E+02 0.721E+02 0.496E+00 -.538E+00 -.313E+00 -.201E-02 0.705E-03 -.497E-03 -.664E-12 -.107E-13 -.215E-11 0.390E-13 -.317E-11 -.431E-12 -.155E-24 0.000E+00 0.000E+00 -.267E-12 -.123E-12 -.958E-12 0.123E-13 0.286E-13 0.265E-14 0.293E-12 0.984E-13 -.421E-13 -.134E-23 0.000E+00 0.000E+00 -.227E-12 0.330E-12 0.138E-11 -.202E-13 -.407E-13 -.898E-14 -.133E-11 0.101E-11 -.180E-12 0.465E-24 0.000E+00 0.000E+00 -.186E-12 0.143E-12 -.133E-11 -.503E-12 -.496E-12 0.195E-11 -.415E-11 -.177E-11 0.857E-12 -.233E-24 0.000E+00 0.207E-24 -.123E-12 0.545E-12 -.800E-12 0.382E+01 0.167E+00 0.295E+01 -.376E+01 0.815E-01 -.325E+01 -.684E-01 -.217E+00 0.282E+00 -.208E-04 0.521E-03 0.811E-03 -.382E+01 0.167E+00 -.295E+01 0.376E+01 0.815E-01 0.325E+01 0.684E-01 -.217E+00 -.282E+00 0.208E-04 0.521E-03 -.811E-03 -.382E+01 -.167E+00 -.295E+01 0.376E+01 -.815E-01 0.325E+01 0.684E-01 0.217E+00 -.282E+00 0.208E-04 -.521E-03 -.811E-03 0.382E+01 -.167E+00 0.295E+01 -.376E+01 -.815E-01 -.325E+01 -.684E-01 0.217E+00 0.282E+00 -.208E-04 -.521E-03 0.811E-03 -.511E+02 0.228E+01 -.897E+01 0.502E+02 -.453E+01 0.894E+01 0.104E+01 0.228E+01 0.233E-01 -.151E-02 0.184E-02 -.958E-03 0.511E+02 0.228E+01 0.897E+01 -.502E+02 -.453E+01 -.894E+01 -.104E+01 0.228E+01 -.233E-01 0.151E-02 0.184E-02 0.958E-03 0.511E+02 -.228E+01 0.897E+01 -.502E+02 0.453E+01 -.894E+01 -.104E+01 -.228E+01 -.233E-01 0.151E-02 -.184E-02 0.958E-03 -.511E+02 -.228E+01 -.897E+01 0.502E+02 0.453E+01 0.894E+01 0.104E+01 -.228E+01 0.233E-01 -.151E-02 -.184E-02 -.958E-03 0.537E+02 -.848E+01 0.143E+01 -.562E+02 0.998E+01 -.989E+00 0.244E+01 -.155E+01 -.431E+00 0.729E-03 0.493E-03 0.558E-03 -.537E+02 -.848E+01 -.143E+01 0.562E+02 0.998E+01 0.989E+00 -.244E+01 -.155E+01 0.431E+00 -.729E-03 0.493E-03 -.559E-03 -.537E+02 0.848E+01 -.143E+01 0.562E+02 -.998E+01 0.989E+00 -.244E+01 0.155E+01 0.431E+00 -.729E-03 -.493E-03 -.558E-03 0.537E+02 0.848E+01 0.143E+01 -.562E+02 -.998E+01 -.989E+00 0.244E+01 0.155E+01 -.431E+00 0.729E-03 -.493E-03 0.559E-03 -.740E+01 -.360E-05 -.501E+02 0.706E+01 -.374E-11 0.504E+02 0.309E+00 -.542E-19 -.320E+00 -.773E-03 0.368E-07 -.183E-02 0.740E+01 0.360E-05 0.501E+02 -.706E+01 0.454E-11 -.504E+02 -.309E+00 0.542E-19 0.320E+00 0.773E-03 -.368E-07 0.183E-02 0.115E+02 0.133E-05 0.444E+02 -.116E+02 -.104E-10 -.449E+02 0.775E-01 0.542E-19 0.510E+00 0.160E-02 0.143E-06 -.273E-02 -.115E+02 -.133E-05 -.444E+02 0.116E+02 0.841E-11 0.449E+02 -.775E-01 -.542E-19 -.510E+00 -.160E-02 -.143E-06 0.273E-02 0.197E+02 -.796E+02 0.341E+02 -.200E+02 0.798E+02 -.346E+02 0.314E+00 -.153E+00 0.414E+00 0.131E-02 -.127E-02 0.190E-02 -.197E+02 -.796E+02 -.341E+02 0.200E+02 0.798E+02 0.346E+02 -.314E+00 -.153E+00 -.414E+00 -.131E-02 -.127E-02 -.190E-02 -.197E+02 0.796E+02 -.341E+02 0.200E+02 -.798E+02 0.346E+02 -.314E+00 0.153E+00 -.414E+00 -.131E-02 0.127E-02 -.190E-02 0.197E+02 0.796E+02 0.341E+02 -.200E+02 -.798E+02 -.346E+02 0.314E+00 0.153E+00 0.414E+00 0.131E-02 0.127E-02 0.190E-02 0.228E+02 -.219E+03 0.109E+03 -.339E+02 0.254E+03 -.130E+03 0.112E+02 -.349E+02 0.208E+02 -.919E-03 0.303E-02 -.154E-02 -.228E+02 -.219E+03 -.109E+03 0.339E+02 0.254E+03 0.130E+03 -.112E+02 -.349E+02 -.208E+02 0.919E-03 0.303E-02 0.154E-02 -.228E+02 0.219E+03 -.109E+03 0.339E+02 -.254E+03 0.130E+03 -.112E+02 0.349E+02 -.208E+02 0.919E-03 -.303E-02 0.154E-02 0.228E+02 0.219E+03 0.109E+03 -.339E+02 -.254E+03 -.130E+03 0.112E+02 0.349E+02 0.208E+02 -.919E-03 -.303E-02 -.154E-02 0.132E+02 0.224E+03 0.108E+03 -.218E+02 -.261E+03 -.131E+03 0.858E+01 0.372E+02 0.227E+02 -.126E-02 -.787E-03 -.664E-03 -.132E+02 0.224E+03 -.108E+03 0.218E+02 -.261E+03 0.131E+03 -.858E+01 0.372E+02 -.227E+02 0.126E-02 -.787E-03 0.664E-03 -.132E+02 -.224E+03 -.108E+03 0.218E+02 0.261E+03 0.131E+03 -.858E+01 -.372E+02 -.227E+02 0.126E-02 0.787E-03 0.664E-03 0.132E+02 -.224E+03 0.108E+03 -.218E+02 0.261E+03 -.131E+03 0.858E+01 -.372E+02 0.227E+02 -.126E-02 0.787E-03 -.664E-03 0.350E+02 0.180E+02 -.237E+03 -.485E+02 -.198E+02 0.278E+03 0.135E+02 0.170E+01 -.411E+02 -.216E-02 0.108E-02 0.711E-03 -.350E+02 0.180E+02 0.237E+03 0.485E+02 -.198E+02 -.278E+03 -.135E+02 0.170E+01 0.411E+02 0.216E-02 0.108E-02 -.711E-03 -.350E+02 -.180E+02 0.237E+03 0.485E+02 0.198E+02 -.278E+03 -.135E+02 -.170E+01 0.411E+02 0.216E-02 -.108E-02 -.711E-03 0.350E+02 -.180E+02 -.237E+03 -.485E+02 0.198E+02 0.278E+03 0.135E+02 -.170E+01 -.411E+02 -.216E-02 -.108E-02 0.711E-03 -.851E+01 -.203E+03 0.996E+02 -.692E-01 0.237E+03 -.116E+03 0.857E+01 -.341E+02 0.166E+02 -.799E-03 0.240E-02 -.135E-02 0.851E+01 -.203E+03 -.996E+02 0.692E-01 0.237E+03 0.116E+03 -.857E+01 -.341E+02 -.166E+02 0.798E-03 0.240E-02 0.135E-02 0.851E+01 0.203E+03 -.996E+02 0.692E-01 -.237E+03 0.116E+03 -.857E+01 0.341E+02 -.166E+02 0.799E-03 -.240E-02 0.135E-02 -.851E+01 0.203E+03 0.996E+02 -.692E-01 -.237E+03 -.116E+03 0.857E+01 0.341E+02 0.166E+02 -.798E-03 -.240E-02 -.135E-02 0.608E+01 0.188E+03 0.105E+03 -.150E+02 -.220E+03 -.121E+03 0.904E+01 0.325E+02 0.163E+02 -.868E-03 0.123E-02 -.301E-02 -.608E+01 0.188E+03 -.105E+03 0.150E+02 -.220E+03 0.121E+03 -.904E+01 0.325E+02 -.163E+02 0.868E-03 0.124E-02 0.301E-02 -.608E+01 -.188E+03 -.105E+03 0.150E+02 0.220E+03 0.121E+03 -.904E+01 -.325E+02 -.163E+02 0.868E-03 -.123E-02 0.301E-02 0.608E+01 -.188E+03 0.105E+03 -.150E+02 0.220E+03 -.121E+03 0.904E+01 -.325E+02 0.163E+02 -.868E-03 -.124E-02 -.301E-02 0.232E+02 -.251E+02 -.208E+03 -.350E+02 0.280E+02 0.246E+03 0.118E+02 -.290E+01 -.384E+02 -.242E-02 0.142E-02 0.102E-02 -.232E+02 -.251E+02 0.208E+03 0.350E+02 0.280E+02 -.246E+03 -.118E+02 -.290E+01 0.384E+02 0.242E-02 0.142E-02 -.102E-02 -.232E+02 0.251E+02 0.208E+03 0.350E+02 -.280E+02 -.246E+03 -.118E+02 0.290E+01 0.384E+02 0.242E-02 -.142E-02 -.102E-02 0.232E+02 0.251E+02 -.208E+03 -.350E+02 -.280E+02 0.246E+03 0.118E+02 0.290E+01 -.384E+02 -.242E-02 -.142E-02 0.102E-02 -.247E+03 -.506E+02 -.963E+01 0.287E+03 0.576E+02 0.132E+02 -.404E+02 -.699E+01 -.357E+01 -.658E-03 0.150E-03 -.877E-03 0.247E+03 -.506E+02 0.963E+01 -.287E+03 0.576E+02 -.132E+02 0.404E+02 -.699E+01 0.357E+01 0.658E-03 0.150E-03 0.877E-03 0.247E+03 0.506E+02 0.963E+01 -.287E+03 -.576E+02 -.132E+02 0.404E+02 0.699E+01 0.357E+01 0.658E-03 -.150E-03 0.877E-03 -.247E+03 0.506E+02 -.963E+01 0.287E+03 -.576E+02 0.132E+02 -.404E+02 0.699E+01 -.357E+01 -.658E-03 -.150E-03 -.877E-03 -.278E+03 0.121E+02 0.984E+01 0.325E+03 -.133E+02 -.973E+01 -.471E+02 0.121E+01 -.125E+00 0.418E-03 0.567E-03 -.620E-04 0.278E+03 0.121E+02 -.984E+01 -.325E+03 -.133E+02 0.973E+01 0.471E+02 0.121E+01 0.125E+00 -.418E-03 0.568E-03 0.618E-04 0.278E+03 -.121E+02 -.984E+01 -.325E+03 0.133E+02 0.973E+01 0.471E+02 -.121E+01 0.125E+00 -.418E-03 -.567E-03 0.620E-04 -.278E+03 -.121E+02 0.984E+01 0.325E+03 0.133E+02 -.973E+01 -.471E+02 -.121E+01 -.125E+00 0.418E-03 -.568E-03 -.618E-04 0.114E+02 0.471E-05 -.109E+03 -.383E+02 0.143E-12 0.842E+02 0.269E+02 0.271E-19 0.252E+02 0.964E-03 -.218E-06 -.349E-02 -.114E+02 -.471E-05 0.109E+03 0.383E+02 -.215E-13 -.842E+02 -.269E+02 -.271E-19 -.252E+02 -.964E-03 0.218E-06 0.349E-02 0.459E+01 0.893E-05 -.109E+03 -.988E+01 -.471E-11 0.762E+02 0.527E+01 0.000E+00 0.330E+02 0.405E-02 0.180E-06 -.797E-02 -.459E+01 -.893E-05 0.109E+03 0.988E+01 -.412E-11 -.762E+02 -.527E+01 0.000E+00 -.330E+02 -.405E-02 -.180E-06 0.797E-02 0.225E+02 0.562E+02 -.892E+01 -.265E+02 -.224E+02 0.122E+01 0.399E+01 -.337E+02 0.772E+01 -.620E-03 -.255E-02 -.363E-02 -.225E+02 0.562E+02 0.892E+01 0.265E+02 -.224E+02 -.122E+01 -.399E+01 -.337E+02 -.772E+01 0.619E-03 -.255E-02 0.363E-02 -.225E+02 -.562E+02 0.892E+01 0.265E+02 0.224E+02 -.122E+01 -.399E+01 0.337E+02 -.772E+01 0.620E-03 0.255E-02 0.363E-02 0.225E+02 -.562E+02 -.892E+01 -.265E+02 0.224E+02 0.122E+01 0.399E+01 0.337E+02 0.772E+01 -.619E-03 0.255E-02 -.363E-02 0.182E+02 -.106E+03 0.162E+03 -.518E+02 0.985E+02 -.184E+03 0.336E+02 0.732E+01 0.216E+02 0.839E-03 0.556E-03 0.416E-02 -.182E+02 -.106E+03 -.162E+03 0.518E+02 0.985E+02 0.184E+03 -.336E+02 0.732E+01 -.216E+02 -.839E-03 0.556E-03 -.416E-02 -.182E+02 0.106E+03 -.162E+03 0.518E+02 -.985E+02 0.184E+03 -.336E+02 -.732E+01 -.216E+02 -.839E-03 -.556E-03 -.416E-02 0.182E+02 0.106E+03 0.162E+03 -.518E+02 -.985E+02 -.184E+03 0.336E+02 -.732E+01 0.216E+02 0.839E-03 -.556E-03 0.416E-02 -.118E+02 0.660E+02 0.109E+03 -.983E+01 -.367E+02 -.121E+03 0.216E+02 -.293E+02 0.124E+02 -.142E-02 0.288E-02 -.290E-02 0.118E+02 0.660E+02 -.109E+03 0.983E+01 -.367E+02 0.121E+03 -.216E+02 -.293E+02 -.124E+02 0.142E-02 0.288E-02 0.290E-02 0.118E+02 -.660E+02 -.109E+03 0.983E+01 0.367E+02 0.121E+03 -.216E+02 0.293E+02 -.124E+02 0.142E-02 -.288E-02 0.290E-02 -.118E+02 -.660E+02 0.109E+03 -.983E+01 0.367E+02 -.121E+03 0.216E+02 0.293E+02 0.124E+02 -.142E-02 -.288E-02 -.290E-02 -.233E+02 0.287E+02 -.297E+02 0.433E+02 -.602E+01 0.426E+02 -.200E+02 -.227E+02 -.130E+02 -.998E-03 0.327E-02 0.392E-03 0.233E+02 0.287E+02 0.297E+02 -.433E+02 -.602E+01 -.426E+02 0.200E+02 -.227E+02 0.130E+02 0.998E-03 0.327E-02 -.392E-03 0.233E+02 -.287E+02 0.297E+02 -.433E+02 0.602E+01 -.426E+02 0.200E+02 0.227E+02 0.130E+02 0.998E-03 -.327E-02 -.392E-03 -.233E+02 -.287E+02 -.297E+02 0.433E+02 0.602E+01 0.426E+02 -.200E+02 0.227E+02 -.130E+02 -.998E-03 -.327E-02 0.392E-03 0.349E+02 0.606E-05 -.572E+02 -.616E+02 0.282E-11 0.339E+02 0.268E+02 0.271E-19 0.234E+02 -.475E-03 0.133E-06 0.859E-03 -.349E+02 -.606E-05 0.572E+02 0.616E+02 -.687E-11 -.339E+02 -.268E+02 -.271E-19 -.234E+02 0.475E-03 -.133E-06 -.859E-03 -.734E+02 0.273E-05 -.733E+01 0.809E+02 0.203E-14 0.607E+01 -.759E+01 0.000E+00 0.134E+01 -.179E-03 -.362E-07 -.110E-03 0.734E+02 -.273E-05 0.733E+01 -.809E+02 0.784E-13 -.607E+01 0.759E+01 0.000E+00 -.134E+01 0.179E-03 0.362E-07 0.110E-03 0.219E+00 0.139E-05 -.961E+02 -.606E+00 -.245E-12 0.104E+03 0.294E+00 0.212E-21 -.814E+01 0.344E-05 0.508E-08 0.371E-04 -.219E+00 -.139E-05 0.961E+02 0.606E+00 0.200E-12 -.104E+03 -.294E+00 -.212E-21 0.814E+01 -.344E-05 -.508E-08 -.371E-04 -.526E+02 0.344E-05 -.356E+02 0.592E+02 -.641E-13 0.382E+02 -.667E+01 0.169E-20 -.263E+01 -.673E-03 0.611E-07 -.953E-03 0.526E+02 -.344E-05 0.356E+02 -.592E+02 -.833E-12 -.382E+02 0.667E+01 -.169E-20 0.263E+01 0.673E-03 -.611E-07 0.953E-03 0.460E+02 0.208E-05 -.919E+02 -.509E+02 -.201E-12 0.987E+02 0.484E+01 0.847E-21 -.686E+01 -.877E-04 -.361E-07 -.376E-03 -.460E+02 -.208E-05 0.919E+02 0.509E+02 -.605E-12 -.987E+02 -.484E+01 -.847E-21 0.686E+01 0.877E-04 0.361E-07 0.376E-03 -.353E+02 0.304E+02 -.476E+02 0.397E+02 -.326E+02 0.526E+02 -.436E+01 0.216E+01 -.502E+01 0.307E-03 -.209E-03 -.128E-03 0.353E+02 0.304E+02 0.476E+02 -.397E+02 -.326E+02 -.526E+02 0.436E+01 0.216E+01 0.502E+01 -.307E-03 -.209E-03 0.128E-03 0.353E+02 -.304E+02 0.476E+02 -.397E+02 0.326E+02 -.526E+02 0.436E+01 -.216E+01 0.502E+01 -.307E-03 0.209E-03 0.128E-03 -.353E+02 -.304E+02 -.476E+02 0.397E+02 0.326E+02 0.526E+02 -.436E+01 -.216E+01 -.502E+01 0.307E-03 0.209E-03 -.128E-03 0.422E+02 0.659E+02 0.212E+02 -.466E+02 -.720E+02 -.235E+02 0.441E+01 0.607E+01 0.236E+01 0.204E-03 0.289E-03 -.114E-03 -.422E+02 0.659E+02 -.212E+02 0.466E+02 -.720E+02 0.235E+02 -.441E+01 0.607E+01 -.236E+01 -.204E-03 0.288E-03 0.114E-03 -.422E+02 -.659E+02 -.212E+02 0.466E+02 0.720E+02 0.235E+02 -.441E+01 -.607E+01 -.236E+01 -.204E-03 -.289E-03 0.114E-03 0.422E+02 -.659E+02 0.212E+02 -.466E+02 0.720E+02 -.235E+02 0.441E+01 -.607E+01 0.236E+01 0.204E-03 -.288E-03 -.114E-03 -.650E+02 -.175E+02 0.417E+02 0.721E+02 0.173E+02 -.447E+02 -.717E+01 0.355E+00 0.290E+01 0.607E-04 0.121E-03 0.467E-03 0.650E+02 -.175E+02 -.417E+02 -.721E+02 0.173E+02 0.447E+02 0.717E+01 0.355E+00 -.290E+01 -.607E-04 0.121E-03 -.467E-03 0.650E+02 0.175E+02 -.417E+02 -.721E+02 -.173E+02 0.447E+02 0.717E+01 -.355E+00 -.290E+01 -.607E-04 -.121E-03 -.467E-03 -.650E+02 0.175E+02 0.417E+02 0.721E+02 -.173E+02 -.447E+02 -.717E+01 -.355E+00 0.290E+01 0.607E-04 -.121E-03 0.467E-03 -.125E+02 -.461E+02 -.239E+02 0.131E+02 0.498E+02 0.308E+02 -.653E+00 -.368E+01 -.692E+01 -.900E-05 0.153E-03 0.848E-03 0.125E+02 -.461E+02 0.239E+02 -.131E+02 0.498E+02 -.308E+02 0.653E+00 -.368E+01 0.692E+01 0.895E-05 0.153E-03 -.848E-03 0.125E+02 0.461E+02 0.239E+02 -.131E+02 -.498E+02 -.308E+02 0.653E+00 0.368E+01 0.692E+01 0.900E-05 -.153E-03 -.848E-03 -.125E+02 0.461E+02 -.239E+02 0.131E+02 -.498E+02 0.308E+02 -.653E+00 0.368E+01 -.692E+01 -.895E-05 -.153E-03 0.848E-03 -.627E+02 0.382E+02 0.461E+02 0.693E+02 -.410E+02 -.501E+02 -.659E+01 0.274E+01 0.401E+01 -.272E-03 0.537E-03 0.696E-05 0.627E+02 0.382E+02 -.461E+02 -.693E+02 -.410E+02 0.501E+02 0.659E+01 0.274E+01 -.401E+01 0.272E-03 0.537E-03 -.691E-05 0.627E+02 -.382E+02 -.461E+02 -.693E+02 0.410E+02 0.501E+02 0.659E+01 -.274E+01 -.401E+01 0.272E-03 -.537E-03 -.696E-05 -.627E+02 -.382E+02 0.461E+02 0.693E+02 0.410E+02 -.501E+02 -.659E+01 -.274E+01 0.401E+01 -.272E-03 -.537E-03 0.691E-05 0.701E+01 0.565E+02 -.261E+02 -.885E+01 -.619E+02 0.320E+02 0.188E+01 0.540E+01 -.595E+01 -.705E-04 0.378E-03 -.300E-03 -.701E+01 0.565E+02 0.261E+02 0.885E+01 -.619E+02 -.320E+02 -.188E+01 0.540E+01 0.595E+01 0.705E-04 0.378E-03 0.300E-03 -.701E+01 -.565E+02 0.261E+02 0.885E+01 0.619E+02 -.320E+02 -.188E+01 -.540E+01 0.595E+01 0.705E-04 -.378E-03 0.300E-03 0.701E+01 -.565E+02 -.261E+02 -.885E+01 0.619E+02 0.320E+02 0.188E+01 -.540E+01 -.595E+01 -.705E-04 -.378E-03 -.300E-03 -.629E+01 0.793E+02 -.271E+01 0.722E+01 -.869E+02 0.204E+01 -.967E+00 0.766E+01 0.642E+00 0.872E-04 0.328E-03 0.253E-03 0.629E+01 0.793E+02 0.271E+01 -.722E+01 -.869E+02 -.204E+01 0.967E+00 0.766E+01 -.642E+00 -.872E-04 0.328E-03 -.253E-03 0.629E+01 -.793E+02 0.271E+01 -.722E+01 0.869E+02 -.204E+01 0.967E+00 -.766E+01 -.642E+00 -.872E-04 -.328E-03 -.253E-03 -.629E+01 -.793E+02 -.271E+01 0.722E+01 0.869E+02 0.204E+01 -.967E+00 -.766E+01 0.642E+00 0.872E-04 -.328E-03 0.253E-03 0.432E+02 -.102E+02 0.198E+02 -.498E+02 0.118E+02 -.236E+02 0.663E+01 -.162E+01 0.374E+01 -.109E-03 0.374E-03 0.400E-03 -.432E+02 -.102E+02 -.198E+02 0.498E+02 0.118E+02 0.236E+02 -.663E+01 -.162E+01 -.374E+01 0.109E-03 0.374E-03 -.400E-03 -.432E+02 0.102E+02 -.198E+02 0.498E+02 -.118E+02 0.236E+02 -.663E+01 0.162E+01 -.374E+01 0.109E-03 -.374E-03 -.400E-03 0.432E+02 0.102E+02 0.198E+02 -.498E+02 -.118E+02 -.236E+02 0.663E+01 0.162E+01 0.374E+01 -.109E-03 -.374E-03 0.400E-03 -.580E+02 0.276E-05 0.125E+02 0.650E+02 0.767E-12 -.147E+02 -.702E+01 -.169E-20 0.225E+01 -.233E-03 0.348E-07 -.102E-03 0.580E+02 -.276E-05 -.125E+02 -.650E+02 -.705E-12 0.147E+02 0.702E+01 0.169E-20 -.225E+01 0.233E-03 -.348E-07 0.102E-03 0.159E+02 0.385E-06 -.802E+02 -.165E+02 0.314E-12 0.884E+02 0.661E+00 0.000E+00 -.811E+01 -.164E-03 -.621E-09 -.487E-04 -.159E+02 -.385E-06 0.802E+02 0.165E+02 0.418E-12 -.884E+02 -.661E+00 0.000E+00 0.811E+01 0.164E-03 0.621E-09 0.487E-04 ----------------------------------------------------------------------------------------------- -.971E-10 0.774E-12 -.322E-10 0.540E-12 0.141E-11 0.583E-12 0.355E-14 0.187E-13 -.231E-13 0.883E-11 0.145E-10 -.348E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28342 0.00000 3.87439 0.044337 0.000000 0.015022 5.50708 0.00000 5.42850 -0.044337 0.000000 -0.015022 2.91044 0.00000 8.67985 -0.016647 0.000000 0.004307 15.88006 0.00000 0.62304 0.016647 0.000000 -0.004307 22.75792 4.96816 7.78217 0.007903 -0.005622 0.015553 15.71567 4.96816 1.34583 -0.007903 -0.005622 -0.015553 5.87413 3.05785 1.43327 -0.007903 0.005622 -0.015553 12.91637 3.05785 7.86961 0.007903 0.005622 0.015553 9.39525 0.00000 4.65144 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.47447 4.01301 4.69517 0.000000 0.000000 -0.000000 14.31602 4.01301 4.60772 0.000000 0.000000 -0.000000 19.46472 4.00070 2.19001 -0.002038 0.008530 -0.017510 19.00887 4.00070 6.93799 0.002038 0.008530 0.017510 9.16732 4.02531 7.02544 0.002038 -0.008530 0.017510 9.62318 4.02531 2.27745 -0.002038 -0.008530 -0.017510 21.12531 5.29309 4.70437 0.098857 0.034485 0.013073 17.34828 5.29309 4.42363 -0.098857 0.034485 -0.013073 7.50674 2.73292 4.51107 -0.098857 -0.034485 -0.013073 11.28376 2.73292 4.79182 0.098857 -0.034485 0.013073 16.87342 2.71594 9.17463 -0.029242 -0.064582 0.008900 21.60017 2.71594 -0.04662 0.029242 -0.064582 -0.008900 11.75862 5.31008 0.04082 0.029242 0.064582 -0.008900 7.03187 5.31008 9.26207 -0.029242 0.064582 0.008900 3.91296 0.00000 2.48589 -0.033391 0.000000 -0.025576 14.87753 0.00000 6.81700 0.033391 0.000000 0.025576 2.12707 0.00000 5.54156 -0.002046 0.000000 0.013040 16.66342 0.00000 3.76133 0.002046 0.000000 -0.013040 23.16496 6.23964 1.10351 0.025450 -0.007058 0.002155 15.30863 6.23964 8.02449 -0.025450 -0.007058 -0.002155 5.46708 1.78638 8.11193 -0.025450 0.007058 -0.002155 13.32341 1.78638 1.19096 0.025450 0.007058 0.002155 20.22282 3.80437 8.55136 -0.023870 0.042792 -0.047432 18.25077 3.80437 0.57664 0.023870 0.042792 0.047432 8.40923 4.22165 0.66408 0.023870 -0.042792 0.047432 10.38127 4.22165 8.63880 -0.023870 -0.042792 -0.047432 20.72758 4.18928 3.81963 -0.076239 -0.083882 -0.076454 17.74601 4.18928 5.30837 0.076239 -0.083882 0.076454 7.90446 3.83674 5.39582 0.076239 0.083882 0.076454 10.88604 3.83674 3.90707 -0.076239 0.083882 -0.076454 20.56263 5.10274 6.05491 -0.090488 -0.050557 0.116570 17.91096 5.10274 3.07309 0.090488 -0.050557 -0.116570 8.06941 2.92327 3.16054 0.090488 0.050557 -0.116570 10.72109 2.92327 6.14235 -0.090488 0.050557 0.116570 20.67021 6.60265 4.12786 -0.066365 0.119023 -0.036173 17.80338 6.60265 5.00014 0.066365 0.119023 0.036173 7.96183 1.42336 5.08758 0.066365 -0.119023 0.036173 10.82867 1.42336 4.21530 -0.066365 -0.119023 -0.036173 20.19308 1.39328 8.92294 0.034376 0.085656 0.014685 18.28051 1.39328 0.20506 -0.034376 0.085656 -0.014685 8.43897 6.63274 0.29250 -0.034376 -0.085656 -0.014685 10.35153 6.63274 9.01039 0.034376 -0.085656 0.014685 21.08555 2.94498 1.34067 -0.014188 0.012158 -0.047894 17.38804 2.94498 7.78734 0.014188 0.012158 0.047894 7.54650 5.08104 7.87478 0.014188 -0.012158 0.047894 11.24400 5.08104 1.42811 -0.014188 -0.012158 -0.047894 22.61039 5.38132 4.79685 0.152461 -0.000567 0.038816 15.86320 5.38132 4.33115 -0.152461 -0.000567 -0.038816 6.02165 2.64470 4.41860 -0.152461 0.000567 -0.038816 12.76884 2.64470 4.88429 0.152461 0.000567 0.038816 3.38803 2.67360 0.12229 -0.033529 -0.022553 0.004938 15.40246 2.67360 9.18060 0.033529 -0.022553 -0.004938 25.24401 5.35242 9.09316 0.033529 0.022553 -0.004938 13.22958 5.35242 0.03485 -0.033529 0.022553 0.004938 0.81822 0.00000 2.09792 0.082800 0.000000 0.118478 17.97227 0.00000 7.20497 -0.082800 0.000000 -0.118478 9.92182 0.00000 6.61799 0.001280 0.000000 0.040809 8.86868 0.00000 2.68489 -0.001280 0.000000 -0.040809 3.55504 2.78256 6.10112 -0.007581 0.004720 -0.021316 15.23546 2.78256 3.20177 0.007581 0.004720 0.021316 25.07701 5.24346 3.11433 0.007581 -0.004720 0.021316 13.39658 5.24346 6.01368 -0.007581 -0.004720 -0.021316 20.17923 5.82793 1.49931 -0.033593 -0.057599 0.003592 18.29436 5.82793 7.62870 0.033593 -0.057599 -0.003592 8.45281 2.19808 7.71614 0.033593 0.057599 -0.003592 10.33769 2.19808 1.58675 -0.033593 0.057599 0.003592 19.53326 2.15555 6.14363 -0.019199 0.020487 -0.020819 18.94033 2.15555 2.98438 0.019199 0.020487 0.020819 9.09878 5.87047 3.07182 0.019199 -0.020487 0.020819 9.69171 5.87047 6.23107 -0.019199 -0.020487 -0.020819 3.57408 2.97745 3.18757 -0.044628 0.018148 -0.030566 15.21641 2.97745 6.11532 0.044628 0.018148 0.030566 25.05796 5.04856 6.02788 0.044628 -0.018148 0.030566 13.41563 5.04856 3.10013 -0.044628 -0.018148 -0.030566 12.13974 0.00000 7.91399 -0.002913 0.000000 0.020855 6.65076 0.00000 1.38890 0.002913 0.000000 -0.020855 1.79813 0.00000 1.93724 -0.111836 0.000000 0.021442 16.99237 0.00000 7.36565 0.111836 0.000000 -0.021442 0.78604 0.00000 3.07995 -0.103695 0.000000 -0.135143 18.00446 0.00000 6.22294 0.103695 0.000000 0.135143 10.84973 0.00000 6.99907 -0.020578 0.000000 -0.008534 7.94076 0.00000 2.30381 0.020578 0.000000 0.008534 9.36412 0.00000 7.41513 -0.085098 0.000000 -0.068633 9.42637 0.00000 1.88776 0.085098 0.000000 0.068633 4.17678 2.44513 6.81817 0.007237 -0.011960 -0.020482 14.61371 2.44513 2.48472 -0.007237 -0.011960 0.020482 24.45526 5.58089 2.39728 -0.007237 0.011960 0.020482 14.01833 5.58089 6.73073 0.007237 0.011960 -0.020482 3.01492 2.00798 5.81644 0.010190 -0.032101 0.000521 15.77557 2.00798 3.48645 -0.010190 -0.032101 -0.000521 25.61712 6.01804 3.39901 -0.010190 0.032101 -0.000521 12.85647 6.01804 5.72900 0.010190 0.032101 0.000521 21.10597 5.78654 1.15182 -0.038229 0.020403 -0.028624 17.36762 5.78654 7.97618 0.038229 0.020403 0.028624 7.52607 2.23947 8.06362 0.038229 -0.020403 0.028624 11.26442 2.23947 1.23926 -0.038229 -0.020403 -0.028624 20.28470 6.28585 2.36857 0.042119 0.018507 -0.029139 18.18889 6.28585 6.75943 -0.042119 0.018507 0.029139 8.34734 1.74016 6.84687 -0.042119 -0.018507 0.029139 10.44316 1.74016 2.45601 0.042119 -0.018507 -0.029139 20.32854 1.81710 5.68348 -0.035332 0.034892 -0.007182 18.14505 1.81710 3.44453 0.035332 0.034892 0.007182 8.30350 6.20892 3.53197 0.035332 -0.034892 0.007182 10.48699 6.20892 5.77092 -0.035332 -0.034892 -0.007182 19.33139 1.50167 6.84294 0.034903 0.033017 0.030465 19.14220 1.50167 2.28506 -0.034903 0.033017 -0.030465 9.30065 6.52435 2.37251 -0.034903 -0.033017 -0.030465 9.48985 6.52435 6.93038 0.034903 -0.033017 0.030465 3.68895 1.99945 3.09951 -0.008093 0.014623 -0.017126 15.10154 1.99945 6.20337 0.008093 0.014623 0.017126 24.94309 6.02657 6.11593 0.008093 -0.014623 0.017126 13.53050 6.02657 3.01207 -0.008093 -0.014623 -0.017126 22.41105 3.16929 2.53176 0.055951 -0.021181 0.033981 16.06254 3.16929 6.59625 -0.055951 -0.021181 -0.033981 6.22099 4.85673 6.68369 -0.055951 0.021181 -0.033981 12.56950 4.85673 2.61920 0.055951 0.021181 0.033981 13.09518 0.00000 7.63853 -0.016695 0.000000 0.025843 5.69531 0.00000 1.66435 0.016695 0.000000 -0.025843 12.08522 0.00000 8.89345 0.042742 0.000000 -0.001347 6.70527 0.00000 0.40944 -0.042742 0.000000 0.001347 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6190540339 eV energy without entropy= -688.6190540339 energy(sigma->0) = -688.61905403 d Force = 0.6297021E-02[ 0.566E-02, 0.693E-02] d Energy = 0.6335176E-02-0.382E-04 d Force = 0.1008474E+01[ 0.102E+01, 0.100E+01] d Ewald = 0.2103252E+01-0.109E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006335 1 .order -0.006360 -0.006981 -0.005738 (g-gl).g = 0.476E-01 g.g = 0.529E-01 gl.gl = 0.240E-01 g(Force) = 0.529E-01 g(Stress)= 0.840E-04 ortho =-0.204E-04 gamma = 1.98535 trial = 0.13196 opt step = 0.52786 (harmonic = 0.74128) maximal distance =0.02110926 next E = -688.632326 (d E = -0.01961) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1163478E-01 (-0.7368820E+00) number of electron 560.0000051 magnetization augmentation part 35.1368389 magnetization free energy = -0.676067698869E+03 energy without entropy= -0.676067698869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1371423E-01 (-0.1609676E-01) number of electron 560.0000051 magnetization augmentation part 35.1480110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9271 0.9271 free energy = -0.676081413103E+03 energy without entropy= -0.676081413103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.9716706E-03 (-0.3310845E-03) number of electron 560.0000051 magnetization augmentation part 35.1487560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 1.0275 1.8356 free energy = -0.676080441433E+03 energy without entropy= -0.676080441433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1266684E-03 (-0.2293842E-03) number of electron 560.0000051 magnetization augmentation part 35.1468544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4052 2.2043 1.0057 1.0057 free energy = -0.676080314764E+03 energy without entropy= -0.676080314764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.1414400E-04 (-0.4066891E-04) number of electron 560.0000051 magnetization augmentation part 35.1467359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3461 2.4104 1.0795 1.0795 0.8151 free energy = -0.676080328908E+03 energy without entropy= -0.676080328908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.8053306E-05 (-0.7696061E-05) number of electron 560.0000051 magnetization augmentation part 35.1467359 magnetization free energy = -0.676080336962E+03 energy without entropy= -0.676080336962E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3589 2 -35.3589 3 -35.0809 4 -35.0809 5 -34.8614 6 -34.8614 7 -34.8614 8 -34.8614 9 -38.8878 10 -39.4217 11 -38.8525 12 -38.8525 13 -38.8259 14 -38.8259 15 -38.8259 16 -38.8259 17 -94.9754 18 -94.9754 19 -94.9754 20 -94.9754 21 -94.7322 22 -94.7322 23 -94.7322 24 -94.7322 25 -93.8181 26 -93.8181 27 -93.5135 28 -93.5135 29 -93.1699 30 -93.1699 31 -93.1699 32 -93.1699 33 -74.2831 34 -74.2831 35 -74.2831 36 -74.2831 37 -74.4408 38 -74.4408 39 -74.4408 40 -74.4408 41 -74.4928 42 -74.4927 43 -74.4928 44 -74.4927 45 -74.6882 46 -74.6882 47 -74.6882 48 -74.6882 49 -74.4767 50 -74.4767 51 -74.4767 52 -74.4767 53 -74.3917 54 -74.3917 55 -74.3917 56 -74.3917 57 -74.5546 58 -74.5546 59 -74.5546 60 -74.5546 61 -74.0506 62 -74.0506 63 -74.0506 64 -74.0506 65 -75.5016 66 -75.5016 67 -74.6902 68 -74.6902 69 -75.0586 70 -75.0586 71 -75.0586 72 -75.0586 73 -74.5863 74 -74.5863 75 -74.5863 76 -74.5863 77 -75.0689 78 -75.0689 79 -75.0689 80 -75.0689 81 -74.9338 82 -74.9338 83 -74.9338 84 -74.9338 85 -74.9107 86 -74.9107 87 -38.8815 88 -38.8815 89 -39.2597 90 -39.2597 91 -37.7918 92 -37.7918 93 -38.7576 94 -38.7576 95 -38.1462 96 -38.1463 97 -38.1462 98 -38.1463 99 -38.6728 100 -38.6729 101 -38.6728 102 -38.6729 103 -37.9766 104 -37.9765 105 -37.9766 106 -37.9765 107 -38.2349 108 -38.2348 109 -38.2349 110 -38.2348 111 -38.7205 112 -38.7205 113 -38.7205 114 -38.7205 115 -38.7755 116 -38.7755 117 -38.7755 118 -38.7755 119 -38.4599 120 -38.4599 121 -38.4599 122 -38.4599 123 -38.1977 124 -38.1976 125 -38.1977 126 -38.1976 127 -38.3695 128 -38.3695 129 -38.5796 130 -38.5796 E-fermi : -0.1670 XC(G=0): -8.6392 alpha+bet : -7.8777 Fermi energy: -0.1669817406 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0816 2.00000 2 -28.0815 2.00000 3 -27.8164 2.00000 4 -27.8164 2.00000 5 -27.5959 2.00000 6 -27.5958 2.00000 7 -27.5895 2.00000 8 -27.5894 2.00000 9 -23.4698 2.00000 10 -23.4604 2.00000 11 -23.4026 2.00000 12 -23.3997 2.00000 13 -23.1498 2.00000 14 -23.1411 2.00000 15 -23.0839 2.00000 16 -23.0771 2.00000 17 -20.2559 2.00000 18 -20.2406 2.00000 19 -19.8056 2.00000 20 -19.8022 2.00000 21 -19.7861 2.00000 22 -19.7736 2.00000 23 -19.7730 2.00000 24 -19.7691 2.00000 25 -19.7421 2.00000 26 -19.7213 2.00000 27 -19.6762 2.00000 28 -19.6745 2.00000 29 -19.6204 2.00000 30 -19.6178 2.00000 31 -19.5550 2.00000 32 -19.5487 2.00000 33 -19.4942 2.00000 34 -19.4749 2.00000 35 -19.4630 2.00000 36 -19.4138 2.00000 37 -19.2871 2.00000 38 -19.2538 2.00000 39 -19.2152 2.00000 40 -19.2066 2.00000 41 -19.1978 2.00000 42 -19.1941 2.00000 43 -19.1608 2.00000 44 -19.1462 2.00000 45 -19.1423 2.00000 46 -19.1194 2.00000 47 -19.0979 2.00000 48 -19.0873 2.00000 49 -19.0393 2.00000 50 -19.0328 2.00000 51 -19.0245 2.00000 52 -18.9657 2.00000 53 -18.9440 2.00000 54 -18.9220 2.00000 55 -18.9200 2.00000 56 -18.8971 2.00000 57 -18.8781 2.00000 58 -18.8738 2.00000 59 -18.8489 2.00000 60 -18.8297 2.00000 61 -18.7887 2.00000 62 -18.7719 2.00000 63 -13.5002 2.00000 64 -13.4985 2.00000 65 -13.0631 2.00000 66 -13.0626 2.00000 67 -12.9399 2.00000 68 -12.9377 2.00000 69 -12.8076 2.00000 70 -12.8055 2.00000 71 -11.6078 2.00000 72 -11.6076 2.00000 73 -11.5776 2.00000 74 -11.5756 2.00000 75 -11.5550 2.00000 76 -11.5549 2.00000 77 -11.3581 2.00000 78 -11.3577 2.00000 79 -11.3136 2.00000 80 -11.3101 2.00000 81 -11.3014 2.00000 82 -11.3002 2.00000 83 -11.1822 2.00000 84 -11.1742 2.00000 85 -11.1450 2.00000 86 -11.1376 2.00000 87 -11.1133 2.00000 88 -11.1108 2.00000 89 -11.0936 2.00000 90 -11.0918 2.00000 91 -11.0900 2.00000 92 -11.0894 2.00000 93 -11.0761 2.00000 94 -11.0759 2.00000 95 -9.4780 2.00000 96 -9.2961 2.00000 97 -9.2600 2.00000 98 -9.1615 2.00000 99 -9.0772 2.00000 100 -8.8740 2.00000 101 -8.8492 2.00000 102 -8.6996 2.00000 103 -8.1378 2.00000 104 -8.0855 2.00000 105 -7.7901 2.00000 106 -7.7374 2.00000 107 -7.6798 2.00000 108 -7.6549 2.00000 109 -7.6535 2.00000 110 -7.6232 2.00000 111 -7.6214 2.00000 112 -7.5516 2.00000 113 -7.5345 2.00000 114 -7.5065 2.00000 115 -7.5001 2.00000 116 -7.4921 2.00000 117 -7.4571 2.00000 118 -7.4254 2.00000 119 -7.3704 2.00000 120 -7.3516 2.00000 121 -7.2410 2.00000 122 -7.1978 2.00000 123 -7.0939 2.00000 124 -7.0175 2.00000 125 -6.9956 2.00000 126 -6.9606 2.00000 127 -6.9364 2.00000 128 -6.8806 2.00000 129 -6.8138 2.00000 130 -6.7410 2.00000 131 -6.6294 2.00000 132 -6.6290 2.00000 133 -6.6193 2.00000 134 -6.6033 2.00000 135 -6.5273 2.00000 136 -6.4970 2.00000 137 -6.4304 2.00000 138 -6.3951 2.00000 139 -6.3621 2.00000 140 -6.2616 2.00000 141 -6.2382 2.00000 142 -6.2009 2.00000 143 -6.1136 2.00000 144 -6.1042 2.00000 145 -5.9883 2.00000 146 -5.9642 2.00000 147 -5.7782 2.00000 148 -5.7330 2.00000 149 -5.3677 2.00000 150 -5.3038 2.00000 151 -5.2911 2.00000 152 -5.2436 2.00000 153 -5.2335 2.00000 154 -5.1909 2.00000 155 -4.9486 2.00000 156 -4.8612 2.00000 157 -4.8477 2.00000 158 -4.6757 2.00000 159 -4.6634 2.00000 160 -4.6165 2.00000 161 -4.5549 2.00000 162 -4.4236 2.00000 163 -4.4207 2.00000 164 -4.4008 2.00000 165 -4.2687 2.00000 166 -4.2616 2.00000 167 -4.0702 2.00000 168 -4.0530 2.00000 169 -3.7793 2.00000 170 -3.6635 2.00000 171 -3.6557 2.00000 172 -3.6514 2.00000 173 -3.5550 2.00000 174 -3.5264 2.00000 175 -3.5165 2.00000 176 -3.4909 2.00000 177 -3.4734 2.00000 178 -3.4478 2.00000 179 -3.4179 2.00000 180 -3.3948 2.00000 181 -3.3746 2.00000 182 -3.3261 2.00000 183 -3.2908 2.00000 184 -3.2536 2.00000 185 -3.2531 2.00000 186 -3.2419 2.00000 187 -3.1981 2.00000 188 -3.1583 2.00000 189 -3.1114 2.00000 190 -3.0944 2.00000 191 -3.0441 2.00000 192 -3.0362 2.00000 193 -2.9883 2.00000 194 -2.9706 2.00000 195 -2.9529 2.00000 196 -2.8775 2.00000 197 -2.8725 2.00000 198 -2.8518 2.00000 199 -2.8146 2.00000 200 -2.7830 2.00000 201 -2.7491 2.00000 202 -2.6891 2.00000 203 -2.6188 2.00000 204 -2.5953 2.00000 205 -2.5891 2.00000 206 -2.5756 2.00000 207 -2.5424 2.00000 208 -2.5115 2.00000 209 -2.4353 2.00000 210 -2.3922 2.00000 211 -2.3719 2.00000 212 -2.3136 2.00000 213 -2.3120 2.00000 214 -2.2538 2.00000 215 -2.1529 2.00000 216 -2.1225 2.00000 217 -2.0666 2.00000 218 -2.0349 2.00000 219 -2.0336 2.00000 220 -1.9418 2.00000 221 -1.8829 2.00000 222 -1.8828 2.00000 223 -1.8074 2.00000 224 -1.8049 2.00000 225 -1.7989 2.00000 226 -1.7903 2.00000 227 -1.7611 2.00000 228 -1.7296 2.00000 229 -1.6815 2.00000 230 -1.6462 2.00000 231 -1.6198 2.00000 232 -1.5960 2.00000 233 -1.5662 2.00000 234 -1.5419 2.00000 235 -1.5011 2.00000 236 -1.4882 2.00000 237 -1.3630 2.00000 238 -1.3591 2.00000 239 -1.3466 2.00000 240 -1.3201 2.00000 241 -1.2524 2.00000 242 -1.2466 2.00000 243 -1.2465 2.00000 244 -1.2437 2.00000 245 -1.2174 2.00000 246 -1.1600 2.00000 247 -1.1562 2.00000 248 -1.1456 2.00000 249 -1.1172 2.00000 250 -1.0886 2.00000 251 -1.0880 2.00000 252 -1.0187 2.00000 253 -1.0084 2.00000 254 -1.0033 2.00000 255 -0.9921 2.00000 256 -0.9672 2.00000 257 -0.9667 2.00000 258 -0.9495 2.00000 259 -0.9175 2.00000 260 -0.9082 2.00000 261 -0.9030 2.00000 262 -0.8878 2.00000 263 -0.8690 2.00000 264 -0.8382 2.00000 265 -0.8378 2.00000 266 -0.8314 2.00000 267 -0.8278 2.00000 268 -0.7981 2.00000 269 -0.7898 2.00000 270 -0.7652 2.00000 271 -0.7272 2.00000 272 -0.7063 2.00000 273 -0.7033 2.00000 274 -0.6786 2.00000 275 -0.5967 2.00000 276 -0.5824 2.00000 277 -0.5801 2.00000 278 -0.5706 2.00000 279 -0.4385 2.00000 280 -0.4139 2.00000 281 4.6097 0.00000 282 5.7511 0.00000 283 5.8773 0.00000 284 6.3125 0.00000 285 6.5003 0.00000 286 6.5315 0.00000 287 6.5434 0.00000 288 6.7069 0.00000 289 6.7578 0.00000 290 6.8136 0.00000 291 7.0303 0.00000 292 7.0713 0.00000 293 7.0791 0.00000 294 7.1578 0.00000 295 7.2553 0.00000 296 7.2660 0.00000 297 7.3560 0.00000 298 7.4195 0.00000 299 7.4401 0.00000 300 7.5499 0.00000 301 7.6711 0.00000 302 7.7006 0.00000 303 7.7127 0.00000 304 7.7149 0.00000 305 7.8124 0.00000 306 7.8214 0.00000 307 7.8522 0.00000 308 7.8583 0.00000 309 7.8914 0.00000 310 7.9878 0.00000 311 7.9947 0.00000 312 7.9992 0.00000 313 8.0268 0.00000 314 8.0976 0.00000 315 8.1264 0.00000 316 8.1674 0.00000 317 8.1893 0.00000 318 8.1952 0.00000 319 8.2119 0.00000 320 8.2596 0.00000 321 8.2649 0.00000 322 8.2669 0.00000 323 8.3089 0.00000 324 8.3596 0.00000 325 8.4241 0.00000 326 8.4434 0.00000 327 8.5424 0.00000 328 8.5566 0.00000 329 8.5584 0.00000 330 8.6189 0.00000 331 8.6434 0.00000 332 8.6589 0.00000 333 8.6759 0.00000 334 8.6914 0.00000 335 8.7556 0.00000 336 8.7706 0.00000 337 8.7741 0.00000 338 8.7921 0.00000 339 8.8138 0.00000 340 8.8269 0.00000 341 8.8981 0.00000 342 8.8986 0.00000 343 8.9040 0.00000 344 9.0194 0.00000 345 9.0300 0.00000 346 9.0421 0.00000 347 9.0556 0.00000 348 9.0672 0.00000 349 9.0982 0.00000 350 9.1758 0.00000 351 9.1853 0.00000 352 9.2347 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0816 2.00000 2 -28.0815 2.00000 3 -27.8164 2.00000 4 -27.8164 2.00000 5 -27.5958 2.00000 6 -27.5958 2.00000 7 -27.5895 2.00000 8 -27.5895 2.00000 9 -23.4690 2.00000 10 -23.4613 2.00000 11 -23.4034 2.00000 12 -23.3988 2.00000 13 -23.1503 2.00000 14 -23.1407 2.00000 15 -23.0833 2.00000 16 -23.0777 2.00000 17 -20.2559 2.00000 18 -20.2405 2.00000 19 -19.8090 2.00000 20 -19.7920 2.00000 21 -19.7886 2.00000 22 -19.7810 2.00000 23 -19.7765 2.00000 24 -19.7601 2.00000 25 -19.7440 2.00000 26 -19.7212 2.00000 27 -19.6755 2.00000 28 -19.6751 2.00000 29 -19.6203 2.00000 30 -19.6198 2.00000 31 -19.5518 2.00000 32 -19.5513 2.00000 33 -19.4939 2.00000 34 -19.4760 2.00000 35 -19.4618 2.00000 36 -19.4141 2.00000 37 -19.2818 2.00000 38 -19.2595 2.00000 39 -19.2176 2.00000 40 -19.2013 2.00000 41 -19.1977 2.00000 42 -19.1967 2.00000 43 -19.1615 2.00000 44 -19.1479 2.00000 45 -19.1400 2.00000 46 -19.1159 2.00000 47 -19.1028 2.00000 48 -19.0862 2.00000 49 -19.0350 2.00000 50 -19.0307 2.00000 51 -19.0296 2.00000 52 -18.9663 2.00000 53 -18.9441 2.00000 54 -18.9213 2.00000 55 -18.9211 2.00000 56 -18.8968 2.00000 57 -18.8768 2.00000 58 -18.8749 2.00000 59 -18.8481 2.00000 60 -18.8303 2.00000 61 -18.7892 2.00000 62 -18.7716 2.00000 63 -13.4995 2.00000 64 -13.4992 2.00000 65 -13.0632 2.00000 66 -13.0626 2.00000 67 -12.9392 2.00000 68 -12.9386 2.00000 69 -12.8067 2.00000 70 -12.8062 2.00000 71 -11.6080 2.00000 72 -11.6075 2.00000 73 -11.5770 2.00000 74 -11.5762 2.00000 75 -11.5550 2.00000 76 -11.5549 2.00000 77 -11.3579 2.00000 78 -11.3579 2.00000 79 -11.3127 2.00000 80 -11.3117 2.00000 81 -11.3011 2.00000 82 -11.3004 2.00000 83 -11.1786 2.00000 84 -11.1784 2.00000 85 -11.1410 2.00000 86 -11.1409 2.00000 87 -11.1121 2.00000 88 -11.1120 2.00000 89 -11.0930 2.00000 90 -11.0924 2.00000 91 -11.0899 2.00000 92 -11.0896 2.00000 93 -11.0761 2.00000 94 -11.0760 2.00000 95 -9.4529 2.00000 96 -9.3632 2.00000 97 -9.2349 2.00000 98 -9.1334 2.00000 99 -9.0585 2.00000 100 -8.9224 2.00000 101 -8.8269 2.00000 102 -8.7070 2.00000 103 -8.1373 2.00000 104 -8.0864 2.00000 105 -7.7819 2.00000 106 -7.7494 2.00000 107 -7.6721 2.00000 108 -7.6680 2.00000 109 -7.6564 2.00000 110 -7.6293 2.00000 111 -7.5847 2.00000 112 -7.5763 2.00000 113 -7.5222 2.00000 114 -7.5208 2.00000 115 -7.4816 2.00000 116 -7.4810 2.00000 117 -7.4256 2.00000 118 -7.4231 2.00000 119 -7.3872 2.00000 120 -7.3701 2.00000 121 -7.1930 2.00000 122 -7.1668 2.00000 123 -7.1300 2.00000 124 -7.0948 2.00000 125 -7.0347 2.00000 126 -6.9975 2.00000 127 -6.9258 2.00000 128 -6.8666 2.00000 129 -6.7308 2.00000 130 -6.7173 2.00000 131 -6.6877 2.00000 132 -6.6512 2.00000 133 -6.5924 2.00000 134 -6.5427 2.00000 135 -6.5242 2.00000 136 -6.4992 2.00000 137 -6.4601 2.00000 138 -6.4254 2.00000 139 -6.3410 2.00000 140 -6.2818 2.00000 141 -6.2273 2.00000 142 -6.2025 2.00000 143 -6.1079 2.00000 144 -6.1059 2.00000 145 -5.9927 2.00000 146 -5.9574 2.00000 147 -5.7724 2.00000 148 -5.7400 2.00000 149 -5.3514 2.00000 150 -5.3177 2.00000 151 -5.2856 2.00000 152 -5.2427 2.00000 153 -5.2417 2.00000 154 -5.2033 2.00000 155 -4.9084 2.00000 156 -4.8984 2.00000 157 -4.7859 2.00000 158 -4.7392 2.00000 159 -4.6476 2.00000 160 -4.6308 2.00000 161 -4.5062 2.00000 162 -4.4486 2.00000 163 -4.4210 2.00000 164 -4.4095 2.00000 165 -4.2757 2.00000 166 -4.2618 2.00000 167 -4.0769 2.00000 168 -4.0464 2.00000 169 -3.7967 2.00000 170 -3.6775 2.00000 171 -3.6338 2.00000 172 -3.6337 2.00000 173 -3.5579 2.00000 174 -3.5373 2.00000 175 -3.5113 2.00000 176 -3.5042 2.00000 177 -3.4781 2.00000 178 -3.4644 2.00000 179 -3.4290 2.00000 180 -3.4108 2.00000 181 -3.3577 2.00000 182 -3.3286 2.00000 183 -3.2686 2.00000 184 -3.2641 2.00000 185 -3.2297 2.00000 186 -3.2171 2.00000 187 -3.1958 2.00000 188 -3.1489 2.00000 189 -3.1237 2.00000 190 -3.1069 2.00000 191 -3.0506 2.00000 192 -3.0044 2.00000 193 -2.9893 2.00000 194 -2.9559 2.00000 195 -2.9512 2.00000 196 -2.9288 2.00000 197 -2.8735 2.00000 198 -2.8680 2.00000 199 -2.8280 2.00000 200 -2.7613 2.00000 201 -2.7178 2.00000 202 -2.6930 2.00000 203 -2.6048 2.00000 204 -2.5982 2.00000 205 -2.5873 2.00000 206 -2.5769 2.00000 207 -2.5316 2.00000 208 -2.5182 2.00000 209 -2.4345 2.00000 210 -2.4053 2.00000 211 -2.3454 2.00000 212 -2.3423 2.00000 213 -2.2808 2.00000 214 -2.2713 2.00000 215 -2.1437 2.00000 216 -2.1128 2.00000 217 -2.0746 2.00000 218 -2.0665 2.00000 219 -2.0177 2.00000 220 -1.9660 2.00000 221 -1.9039 2.00000 222 -1.8936 2.00000 223 -1.8247 2.00000 224 -1.8082 2.00000 225 -1.7659 2.00000 226 -1.7519 2.00000 227 -1.7479 2.00000 228 -1.7006 2.00000 229 -1.6920 2.00000 230 -1.6688 2.00000 231 -1.6440 2.00000 232 -1.5827 2.00000 233 -1.5631 2.00000 234 -1.5302 2.00000 235 -1.5066 2.00000 236 -1.4830 2.00000 237 -1.3750 2.00000 238 -1.3414 2.00000 239 -1.3324 2.00000 240 -1.3137 2.00000 241 -1.2721 2.00000 242 -1.2594 2.00000 243 -1.2590 2.00000 244 -1.2496 2.00000 245 -1.2119 2.00000 246 -1.1628 2.00000 247 -1.1573 2.00000 248 -1.1384 2.00000 249 -1.1054 2.00000 250 -1.0927 2.00000 251 -1.0656 2.00000 252 -1.0526 2.00000 253 -1.0359 2.00000 254 -1.0270 2.00000 255 -0.9750 2.00000 256 -0.9620 2.00000 257 -0.9577 2.00000 258 -0.9378 2.00000 259 -0.9277 2.00000 260 -0.9067 2.00000 261 -0.8870 2.00000 262 -0.8799 2.00000 263 -0.8562 2.00000 264 -0.8494 2.00000 265 -0.8346 2.00000 266 -0.8202 2.00000 267 -0.8094 2.00000 268 -0.8061 2.00000 269 -0.7785 2.00000 270 -0.7658 2.00000 271 -0.7497 2.00000 272 -0.7436 2.00000 273 -0.6986 2.00000 274 -0.6764 2.00000 275 -0.6292 2.00000 276 -0.5828 2.00000 277 -0.5748 2.00000 278 -0.5225 2.00000 279 -0.4443 2.00000 280 -0.4300 2.00000 281 4.9217 0.00000 282 5.1774 0.00000 283 6.0384 0.00000 284 6.1952 0.00000 285 6.4222 0.00000 286 6.5852 0.00000 287 6.5921 0.00000 288 6.6582 0.00000 289 6.8656 0.00000 290 6.8959 0.00000 291 7.0651 0.00000 292 7.0880 0.00000 293 7.2155 0.00000 294 7.2494 0.00000 295 7.2723 0.00000 296 7.3293 0.00000 297 7.3662 0.00000 298 7.4536 0.00000 299 7.4586 0.00000 300 7.5208 0.00000 301 7.6243 0.00000 302 7.6552 0.00000 303 7.6732 0.00000 304 7.7057 0.00000 305 7.7417 0.00000 306 7.7804 0.00000 307 7.8581 0.00000 308 7.8836 0.00000 309 7.9185 0.00000 310 7.9657 0.00000 311 7.9660 0.00000 312 7.9982 0.00000 313 8.0109 0.00000 314 8.0750 0.00000 315 8.0831 0.00000 316 8.1512 0.00000 317 8.1517 0.00000 318 8.1677 0.00000 319 8.2281 0.00000 320 8.2338 0.00000 321 8.2974 0.00000 322 8.2982 0.00000 323 8.3855 0.00000 324 8.3923 0.00000 325 8.4094 0.00000 326 8.4445 0.00000 327 8.4689 0.00000 328 8.4910 0.00000 329 8.5451 0.00000 330 8.5516 0.00000 331 8.5709 0.00000 332 8.6343 0.00000 333 8.6657 0.00000 334 8.6686 0.00000 335 8.7430 0.00000 336 8.7440 0.00000 337 8.7708 0.00000 338 8.8081 0.00000 339 8.8656 0.00000 340 8.8885 0.00000 341 8.9256 0.00000 342 8.9264 0.00000 343 8.9861 0.00000 344 8.9889 0.00000 345 9.0009 0.00000 346 9.0102 0.00000 347 9.0853 0.00000 348 9.1356 0.00000 349 9.1537 0.00000 350 9.1741 0.00000 351 9.1864 0.00000 352 9.2125 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0816 2.00000 2 -28.0815 2.00000 3 -27.8164 2.00000 4 -27.8164 2.00000 5 -27.5959 2.00000 6 -27.5958 2.00000 7 -27.5895 2.00000 8 -27.5894 2.00000 9 -23.4682 2.00000 10 -23.4621 2.00000 11 -23.4044 2.00000 12 -23.3980 2.00000 13 -23.1508 2.00000 14 -23.1402 2.00000 15 -23.0829 2.00000 16 -23.0782 2.00000 17 -20.2560 2.00000 18 -20.2405 2.00000 19 -19.8072 2.00000 20 -19.7880 2.00000 21 -19.7858 2.00000 22 -19.7834 2.00000 23 -19.7766 2.00000 24 -19.7683 2.00000 25 -19.7459 2.00000 26 -19.7166 2.00000 27 -19.6758 2.00000 28 -19.6749 2.00000 29 -19.6252 2.00000 30 -19.6167 2.00000 31 -19.5522 2.00000 32 -19.5508 2.00000 33 -19.4936 2.00000 34 -19.4772 2.00000 35 -19.4611 2.00000 36 -19.4137 2.00000 37 -19.2762 2.00000 38 -19.2636 2.00000 39 -19.2225 2.00000 40 -19.2010 2.00000 41 -19.1999 2.00000 42 -19.1924 2.00000 43 -19.1582 2.00000 44 -19.1516 2.00000 45 -19.1358 2.00000 46 -19.1216 2.00000 47 -19.1079 2.00000 48 -19.0763 2.00000 49 -19.0351 2.00000 50 -19.0318 2.00000 51 -19.0307 2.00000 52 -18.9670 2.00000 53 -18.9443 2.00000 54 -18.9217 2.00000 55 -18.9203 2.00000 56 -18.8965 2.00000 57 -18.8763 2.00000 58 -18.8756 2.00000 59 -18.8473 2.00000 60 -18.8309 2.00000 61 -18.7899 2.00000 62 -18.7711 2.00000 63 -13.5000 2.00000 64 -13.4988 2.00000 65 -13.0637 2.00000 66 -13.0621 2.00000 67 -12.9394 2.00000 68 -12.9382 2.00000 69 -12.8080 2.00000 70 -12.8049 2.00000 71 -11.6082 2.00000 72 -11.6074 2.00000 73 -11.5767 2.00000 74 -11.5764 2.00000 75 -11.5551 2.00000 76 -11.5548 2.00000 77 -11.3581 2.00000 78 -11.3577 2.00000 79 -11.3127 2.00000 80 -11.3115 2.00000 81 -11.3012 2.00000 82 -11.3008 2.00000 83 -11.1826 2.00000 84 -11.1735 2.00000 85 -11.1445 2.00000 86 -11.1389 2.00000 87 -11.1137 2.00000 88 -11.1105 2.00000 89 -11.0940 2.00000 90 -11.0911 2.00000 91 -11.0902 2.00000 92 -11.0895 2.00000 93 -11.0762 2.00000 94 -11.0761 2.00000 95 -9.4806 2.00000 96 -9.2846 2.00000 97 -9.2441 2.00000 98 -9.1333 2.00000 99 -9.1018 2.00000 100 -8.9129 2.00000 101 -8.8922 2.00000 102 -8.6416 2.00000 103 -8.1369 2.00000 104 -8.0906 2.00000 105 -7.7742 2.00000 106 -7.7551 2.00000 107 -7.6838 2.00000 108 -7.6816 2.00000 109 -7.6469 2.00000 110 -7.6259 2.00000 111 -7.6178 2.00000 112 -7.5478 2.00000 113 -7.5217 2.00000 114 -7.4983 2.00000 115 -7.4747 2.00000 116 -7.4718 2.00000 117 -7.4672 2.00000 118 -7.3911 2.00000 119 -7.3817 2.00000 120 -7.3764 2.00000 121 -7.2293 2.00000 122 -7.1803 2.00000 123 -7.1340 2.00000 124 -7.0561 2.00000 125 -7.0280 2.00000 126 -6.9770 2.00000 127 -6.9376 2.00000 128 -6.8398 2.00000 129 -6.8334 2.00000 130 -6.7514 2.00000 131 -6.6179 2.00000 132 -6.6082 2.00000 133 -6.5945 2.00000 134 -6.5431 2.00000 135 -6.5161 2.00000 136 -6.5042 2.00000 137 -6.4634 2.00000 138 -6.4441 2.00000 139 -6.3569 2.00000 140 -6.2678 2.00000 141 -6.2291 2.00000 142 -6.1950 2.00000 143 -6.1158 2.00000 144 -6.1024 2.00000 145 -6.0001 2.00000 146 -5.9480 2.00000 147 -5.7664 2.00000 148 -5.7468 2.00000 149 -5.3635 2.00000 150 -5.2988 2.00000 151 -5.2800 2.00000 152 -5.2738 2.00000 153 -5.2125 2.00000 154 -5.2110 2.00000 155 -4.9334 2.00000 156 -4.8777 2.00000 157 -4.7737 2.00000 158 -4.7138 2.00000 159 -4.6952 2.00000 160 -4.6097 2.00000 161 -4.5020 2.00000 162 -4.4847 2.00000 163 -4.4223 2.00000 164 -4.3855 2.00000 165 -4.2814 2.00000 166 -4.2651 2.00000 167 -4.0756 2.00000 168 -4.0452 2.00000 169 -3.8100 2.00000 170 -3.6523 2.00000 171 -3.6474 2.00000 172 -3.6440 2.00000 173 -3.5532 2.00000 174 -3.5330 2.00000 175 -3.5137 2.00000 176 -3.5115 2.00000 177 -3.4772 2.00000 178 -3.4350 2.00000 179 -3.4310 2.00000 180 -3.4248 2.00000 181 -3.3806 2.00000 182 -3.3168 2.00000 183 -3.2717 2.00000 184 -3.2637 2.00000 185 -3.2304 2.00000 186 -3.2169 2.00000 187 -3.1662 2.00000 188 -3.1580 2.00000 189 -3.1556 2.00000 190 -3.0912 2.00000 191 -3.0398 2.00000 192 -3.0394 2.00000 193 -2.9739 2.00000 194 -2.9650 2.00000 195 -2.9282 2.00000 196 -2.9123 2.00000 197 -2.9011 2.00000 198 -2.8633 2.00000 199 -2.7807 2.00000 200 -2.7531 2.00000 201 -2.7335 2.00000 202 -2.6733 2.00000 203 -2.6105 2.00000 204 -2.6019 2.00000 205 -2.5920 2.00000 206 -2.5862 2.00000 207 -2.5588 2.00000 208 -2.4916 2.00000 209 -2.4304 2.00000 210 -2.4148 2.00000 211 -2.3901 2.00000 212 -2.3038 2.00000 213 -2.2783 2.00000 214 -2.2608 2.00000 215 -2.1630 2.00000 216 -2.1030 2.00000 217 -2.0588 2.00000 218 -2.0555 2.00000 219 -2.0499 2.00000 220 -1.9696 2.00000 221 -1.8875 2.00000 222 -1.8587 2.00000 223 -1.8342 2.00000 224 -1.8028 2.00000 225 -1.8009 2.00000 226 -1.7636 2.00000 227 -1.7563 2.00000 228 -1.7350 2.00000 229 -1.6806 2.00000 230 -1.6557 2.00000 231 -1.6372 2.00000 232 -1.5684 2.00000 233 -1.5655 2.00000 234 -1.5303 2.00000 235 -1.5125 2.00000 236 -1.4760 2.00000 237 -1.3781 2.00000 238 -1.3393 2.00000 239 -1.3296 2.00000 240 -1.3117 2.00000 241 -1.3100 2.00000 242 -1.2462 2.00000 243 -1.2458 2.00000 244 -1.2435 2.00000 245 -1.2358 2.00000 246 -1.1679 2.00000 247 -1.1552 2.00000 248 -1.1287 2.00000 249 -1.1130 2.00000 250 -1.0702 2.00000 251 -1.0646 2.00000 252 -1.0485 2.00000 253 -1.0165 2.00000 254 -1.0080 2.00000 255 -0.9903 2.00000 256 -0.9794 2.00000 257 -0.9674 2.00000 258 -0.9477 2.00000 259 -0.9069 2.00000 260 -0.8962 2.00000 261 -0.8915 2.00000 262 -0.8765 2.00000 263 -0.8745 2.00000 264 -0.8711 2.00000 265 -0.8419 2.00000 266 -0.8337 2.00000 267 -0.8042 2.00000 268 -0.7909 2.00000 269 -0.7823 2.00000 270 -0.7533 2.00000 271 -0.7457 2.00000 272 -0.7337 2.00000 273 -0.7109 2.00000 274 -0.6758 2.00000 275 -0.6250 2.00000 276 -0.5969 2.00000 277 -0.5721 2.00000 278 -0.5329 2.00000 279 -0.4357 2.00000 280 -0.4223 2.00000 281 5.1005 0.00000 282 5.3310 0.00000 283 5.4664 0.00000 284 6.0843 0.00000 285 6.3984 0.00000 286 6.5724 0.00000 287 6.7391 0.00000 288 6.8808 0.00000 289 6.8959 0.00000 290 6.9240 0.00000 291 7.0765 0.00000 292 7.1121 0.00000 293 7.2821 0.00000 294 7.3051 0.00000 295 7.3083 0.00000 296 7.3455 0.00000 297 7.3652 0.00000 298 7.4585 0.00000 299 7.4677 0.00000 300 7.4842 0.00000 301 7.5240 0.00000 302 7.6368 0.00000 303 7.6797 0.00000 304 7.7310 0.00000 305 7.7837 0.00000 306 7.8247 0.00000 307 7.8274 0.00000 308 7.8739 0.00000 309 7.9282 0.00000 310 7.9282 0.00000 311 7.9638 0.00000 312 7.9933 0.00000 313 8.0030 0.00000 314 8.0178 0.00000 315 8.1081 0.00000 316 8.1179 0.00000 317 8.1622 0.00000 318 8.2041 0.00000 319 8.2193 0.00000 320 8.2471 0.00000 321 8.2827 0.00000 322 8.3011 0.00000 323 8.3730 0.00000 324 8.3800 0.00000 325 8.4150 0.00000 326 8.4257 0.00000 327 8.4612 0.00000 328 8.5550 0.00000 329 8.5581 0.00000 330 8.5676 0.00000 331 8.5868 0.00000 332 8.6082 0.00000 333 8.6541 0.00000 334 8.6595 0.00000 335 8.7052 0.00000 336 8.7105 0.00000 337 8.7796 0.00000 338 8.7931 0.00000 339 8.8248 0.00000 340 8.8334 0.00000 341 8.8365 0.00000 342 8.8482 0.00000 343 8.9369 0.00000 344 8.9443 0.00000 345 8.9821 0.00000 346 9.0175 0.00000 347 9.0232 0.00000 348 9.1615 0.00000 349 9.1842 0.00000 350 9.2029 0.00000 351 9.2085 0.00000 352 9.2348 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0816 2.00000 2 -28.0815 2.00000 3 -27.8164 2.00000 4 -27.8164 2.00000 5 -27.5958 2.00000 6 -27.5958 2.00000 7 -27.5895 2.00000 8 -27.5894 2.00000 9 -23.4695 2.00000 10 -23.4601 2.00000 11 -23.4024 2.00000 12 -23.3995 2.00000 13 -23.1501 2.00000 14 -23.1414 2.00000 15 -23.0840 2.00000 16 -23.0772 2.00000 17 -20.2484 2.00000 18 -20.2483 2.00000 19 -19.8218 2.00000 20 -19.8056 2.00000 21 -19.7878 2.00000 22 -19.7729 2.00000 23 -19.7719 2.00000 24 -19.7534 2.00000 25 -19.7453 2.00000 26 -19.7096 2.00000 27 -19.6738 2.00000 28 -19.6709 2.00000 29 -19.6240 2.00000 30 -19.6178 2.00000 31 -19.5533 2.00000 32 -19.5487 2.00000 33 -19.4998 2.00000 34 -19.4759 2.00000 35 -19.4737 2.00000 36 -19.4016 2.00000 37 -19.2835 2.00000 38 -19.2514 2.00000 39 -19.2149 2.00000 40 -19.2070 2.00000 41 -19.1975 2.00000 42 -19.1947 2.00000 43 -19.1600 2.00000 44 -19.1469 2.00000 45 -19.1449 2.00000 46 -19.1013 2.00000 47 -19.0989 2.00000 48 -19.0805 2.00000 49 -19.0680 2.00000 50 -19.0332 2.00000 51 -19.0173 2.00000 52 -18.9678 2.00000 53 -18.9457 2.00000 54 -18.9217 2.00000 55 -18.9215 2.00000 56 -18.8980 2.00000 57 -18.8776 2.00000 58 -18.8763 2.00000 59 -18.8488 2.00000 60 -18.8289 2.00000 61 -18.7884 2.00000 62 -18.7716 2.00000 63 -13.5031 2.00000 64 -13.5022 2.00000 65 -13.0574 2.00000 66 -13.0565 2.00000 67 -12.9402 2.00000 68 -12.9375 2.00000 69 -12.8082 2.00000 70 -12.8042 2.00000 71 -11.6086 2.00000 72 -11.6078 2.00000 73 -11.5775 2.00000 74 -11.5761 2.00000 75 -11.5583 2.00000 76 -11.5577 2.00000 77 -11.3581 2.00000 78 -11.3578 2.00000 79 -11.3139 2.00000 80 -11.3102 2.00000 81 -11.3014 2.00000 82 -11.3001 2.00000 83 -11.1836 2.00000 84 -11.1750 2.00000 85 -11.1449 2.00000 86 -11.1373 2.00000 87 -11.1137 2.00000 88 -11.1106 2.00000 89 -11.0925 2.00000 90 -11.0919 2.00000 91 -11.0909 2.00000 92 -11.0895 2.00000 93 -11.0762 2.00000 94 -11.0749 2.00000 95 -9.4075 2.00000 96 -9.2381 2.00000 97 -9.2115 2.00000 98 -9.1932 2.00000 99 -9.0142 2.00000 100 -8.9647 2.00000 101 -8.9546 2.00000 102 -8.7661 2.00000 103 -8.1242 2.00000 104 -8.1024 2.00000 105 -7.8136 2.00000 106 -7.7655 2.00000 107 -7.6604 2.00000 108 -7.6594 2.00000 109 -7.6435 2.00000 110 -7.6404 2.00000 111 -7.5798 2.00000 112 -7.5693 2.00000 113 -7.5545 2.00000 114 -7.5063 2.00000 115 -7.4905 2.00000 116 -7.4804 2.00000 117 -7.4602 2.00000 118 -7.4193 2.00000 119 -7.4063 2.00000 120 -7.3034 2.00000 121 -7.2162 2.00000 122 -7.2113 2.00000 123 -7.1479 2.00000 124 -7.0854 2.00000 125 -6.9825 2.00000 126 -6.8983 2.00000 127 -6.8939 2.00000 128 -6.8707 2.00000 129 -6.7511 2.00000 130 -6.7041 2.00000 131 -6.6993 2.00000 132 -6.6314 2.00000 133 -6.5730 2.00000 134 -6.5708 2.00000 135 -6.5515 2.00000 136 -6.4982 2.00000 137 -6.3763 2.00000 138 -6.3577 2.00000 139 -6.3448 2.00000 140 -6.3011 2.00000 141 -6.2997 2.00000 142 -6.1825 2.00000 143 -6.1641 2.00000 144 -6.1391 2.00000 145 -5.9714 2.00000 146 -5.9688 2.00000 147 -5.7713 2.00000 148 -5.7251 2.00000 149 -5.3835 2.00000 150 -5.2869 2.00000 151 -5.2799 2.00000 152 -5.2461 2.00000 153 -5.2129 2.00000 154 -5.1663 2.00000 155 -4.9738 2.00000 156 -4.8821 2.00000 157 -4.8215 2.00000 158 -4.6859 2.00000 159 -4.6224 2.00000 160 -4.6189 2.00000 161 -4.5632 2.00000 162 -4.4531 2.00000 163 -4.4310 2.00000 164 -4.3808 2.00000 165 -4.2417 2.00000 166 -4.1964 2.00000 167 -4.1558 2.00000 168 -4.1268 2.00000 169 -3.7740 2.00000 170 -3.7478 2.00000 171 -3.7199 2.00000 172 -3.6257 2.00000 173 -3.5559 2.00000 174 -3.5500 2.00000 175 -3.4877 2.00000 176 -3.4543 2.00000 177 -3.4448 2.00000 178 -3.4154 2.00000 179 -3.3956 2.00000 180 -3.3834 2.00000 181 -3.2971 2.00000 182 -3.2887 2.00000 183 -3.2472 2.00000 184 -3.2266 2.00000 185 -3.2001 2.00000 186 -3.1851 2.00000 187 -3.1680 2.00000 188 -3.1300 2.00000 189 -3.1003 2.00000 190 -3.0952 2.00000 191 -3.0932 2.00000 192 -3.0295 2.00000 193 -2.9974 2.00000 194 -2.9856 2.00000 195 -2.9681 2.00000 196 -2.8815 2.00000 197 -2.8748 2.00000 198 -2.8713 2.00000 199 -2.8398 2.00000 200 -2.8159 2.00000 201 -2.7493 2.00000 202 -2.6814 2.00000 203 -2.6661 2.00000 204 -2.6502 2.00000 205 -2.6454 2.00000 206 -2.6100 2.00000 207 -2.5763 2.00000 208 -2.5544 2.00000 209 -2.4178 2.00000 210 -2.4018 2.00000 211 -2.3345 2.00000 212 -2.3007 2.00000 213 -2.2703 2.00000 214 -2.2508 2.00000 215 -2.2292 2.00000 216 -2.1410 2.00000 217 -2.0947 2.00000 218 -2.0455 2.00000 219 -1.9845 2.00000 220 -1.9135 2.00000 221 -1.8825 2.00000 222 -1.8212 2.00000 223 -1.8159 2.00000 224 -1.8031 2.00000 225 -1.7770 2.00000 226 -1.7711 2.00000 227 -1.7001 2.00000 228 -1.6748 2.00000 229 -1.6597 2.00000 230 -1.6417 2.00000 231 -1.6289 2.00000 232 -1.6250 2.00000 233 -1.5891 2.00000 234 -1.5879 2.00000 235 -1.5342 2.00000 236 -1.5064 2.00000 237 -1.3578 2.00000 238 -1.3505 2.00000 239 -1.3229 2.00000 240 -1.2996 2.00000 241 -1.2837 2.00000 242 -1.2546 2.00000 243 -1.2488 2.00000 244 -1.2247 2.00000 245 -1.2085 2.00000 246 -1.1669 2.00000 247 -1.1335 2.00000 248 -1.1253 2.00000 249 -1.1190 2.00000 250 -1.1081 2.00000 251 -1.0809 2.00000 252 -1.0229 2.00000 253 -1.0134 2.00000 254 -1.0060 2.00000 255 -0.9891 2.00000 256 -0.9859 2.00000 257 -0.9572 2.00000 258 -0.9445 2.00000 259 -0.9325 2.00000 260 -0.9245 2.00000 261 -0.9126 2.00000 262 -0.8939 2.00000 263 -0.8870 2.00000 264 -0.8658 2.00000 265 -0.8619 2.00000 266 -0.8250 2.00000 267 -0.8144 2.00000 268 -0.8039 2.00000 269 -0.7990 2.00000 270 -0.7957 2.00000 271 -0.7934 2.00000 272 -0.7089 2.00000 273 -0.6918 2.00000 274 -0.6643 2.00000 275 -0.5983 2.00000 276 -0.5835 2.00000 277 -0.5745 2.00000 278 -0.5678 2.00000 279 -0.4422 2.00000 280 -0.4065 2.00000 281 5.1613 0.00000 282 5.4149 0.00000 283 6.1135 0.00000 284 6.1631 0.00000 285 6.2054 0.00000 286 6.3973 0.00000 287 6.7541 0.00000 288 6.7742 0.00000 289 6.8356 0.00000 290 6.8734 0.00000 291 6.9028 0.00000 292 7.0256 0.00000 293 7.0550 0.00000 294 7.1259 0.00000 295 7.1383 0.00000 296 7.2649 0.00000 297 7.3529 0.00000 298 7.3620 0.00000 299 7.4178 0.00000 300 7.5784 0.00000 301 7.6259 0.00000 302 7.6386 0.00000 303 7.6702 0.00000 304 7.7078 0.00000 305 7.7283 0.00000 306 7.7410 0.00000 307 7.7770 0.00000 308 7.8108 0.00000 309 7.9481 0.00000 310 7.9587 0.00000 311 7.9792 0.00000 312 8.0110 0.00000 313 8.0293 0.00000 314 8.0580 0.00000 315 8.0782 0.00000 316 8.1474 0.00000 317 8.1877 0.00000 318 8.2147 0.00000 319 8.2311 0.00000 320 8.2432 0.00000 321 8.2723 0.00000 322 8.3106 0.00000 323 8.4059 0.00000 324 8.4591 0.00000 325 8.4708 0.00000 326 8.4854 0.00000 327 8.5435 0.00000 328 8.6015 0.00000 329 8.6071 0.00000 330 8.6438 0.00000 331 8.6566 0.00000 332 8.7206 0.00000 333 8.7507 0.00000 334 8.7861 0.00000 335 8.8177 0.00000 336 8.8334 0.00000 337 8.8349 0.00000 338 8.8515 0.00000 339 8.8706 0.00000 340 8.8832 0.00000 341 8.9010 0.00000 342 8.9055 0.00000 343 8.9313 0.00000 344 8.9757 0.00000 345 8.9793 0.00000 346 9.0805 0.00000 347 9.0857 0.00000 348 9.0947 0.00000 349 9.0987 0.00000 350 9.1186 0.00000 351 9.1667 0.00000 352 9.2220 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0816 2.00000 2 -28.0815 2.00000 3 -27.8164 2.00000 4 -27.8164 2.00000 5 -27.5958 2.00000 6 -27.5958 2.00000 7 -27.5895 2.00000 8 -27.5895 2.00000 9 -23.4687 2.00000 10 -23.4610 2.00000 11 -23.4034 2.00000 12 -23.3987 2.00000 13 -23.1506 2.00000 14 -23.1409 2.00000 15 -23.0835 2.00000 16 -23.0778 2.00000 17 -20.2485 2.00000 18 -20.2484 2.00000 19 -19.8265 2.00000 20 -19.7928 2.00000 21 -19.7894 2.00000 22 -19.7740 2.00000 23 -19.7736 2.00000 24 -19.7564 2.00000 25 -19.7491 2.00000 26 -19.7053 2.00000 27 -19.6744 2.00000 28 -19.6722 2.00000 29 -19.6219 2.00000 30 -19.6206 2.00000 31 -19.5513 2.00000 32 -19.5511 2.00000 33 -19.4998 2.00000 34 -19.4760 2.00000 35 -19.4732 2.00000 36 -19.4021 2.00000 37 -19.2779 2.00000 38 -19.2583 2.00000 39 -19.2174 2.00000 40 -19.2008 2.00000 41 -19.1977 2.00000 42 -19.1969 2.00000 43 -19.1594 2.00000 44 -19.1491 2.00000 45 -19.1421 2.00000 46 -19.1070 2.00000 47 -19.1001 2.00000 48 -19.0745 2.00000 49 -19.0554 2.00000 50 -19.0467 2.00000 51 -19.0197 2.00000 52 -18.9653 2.00000 53 -18.9456 2.00000 54 -18.9219 2.00000 55 -18.9216 2.00000 56 -18.8978 2.00000 57 -18.8778 2.00000 58 -18.8761 2.00000 59 -18.8481 2.00000 60 -18.8299 2.00000 61 -18.7889 2.00000 62 -18.7713 2.00000 63 -13.5027 2.00000 64 -13.5026 2.00000 65 -13.0572 2.00000 66 -13.0567 2.00000 67 -12.9391 2.00000 68 -12.9386 2.00000 69 -12.8062 2.00000 70 -12.8060 2.00000 71 -11.6085 2.00000 72 -11.6081 2.00000 73 -11.5772 2.00000 74 -11.5764 2.00000 75 -11.5581 2.00000 76 -11.5578 2.00000 77 -11.3580 2.00000 78 -11.3579 2.00000 79 -11.3128 2.00000 80 -11.3118 2.00000 81 -11.3011 2.00000 82 -11.3004 2.00000 83 -11.1798 2.00000 84 -11.1794 2.00000 85 -11.1409 2.00000 86 -11.1408 2.00000 87 -11.1121 2.00000 88 -11.1120 2.00000 89 -11.0925 2.00000 90 -11.0920 2.00000 91 -11.0903 2.00000 92 -11.0901 2.00000 93 -11.0756 2.00000 94 -11.0755 2.00000 95 -9.4095 2.00000 96 -9.2247 2.00000 97 -9.2099 2.00000 98 -9.1957 2.00000 99 -9.0185 2.00000 100 -8.9733 2.00000 101 -8.9570 2.00000 102 -8.7610 2.00000 103 -8.1240 2.00000 104 -8.1026 2.00000 105 -7.8217 2.00000 106 -7.7470 2.00000 107 -7.6662 2.00000 108 -7.6553 2.00000 109 -7.6426 2.00000 110 -7.6388 2.00000 111 -7.6205 2.00000 112 -7.5771 2.00000 113 -7.5410 2.00000 114 -7.4983 2.00000 115 -7.4915 2.00000 116 -7.4683 2.00000 117 -7.4587 2.00000 118 -7.4299 2.00000 119 -7.3722 2.00000 120 -7.3062 2.00000 121 -7.2170 2.00000 122 -7.2050 2.00000 123 -7.1653 2.00000 124 -7.0936 2.00000 125 -6.9965 2.00000 126 -6.9035 2.00000 127 -6.8802 2.00000 128 -6.8633 2.00000 129 -6.7427 2.00000 130 -6.7214 2.00000 131 -6.6986 2.00000 132 -6.6409 2.00000 133 -6.5637 2.00000 134 -6.5542 2.00000 135 -6.5523 2.00000 136 -6.5227 2.00000 137 -6.3651 2.00000 138 -6.3643 2.00000 139 -6.3226 2.00000 140 -6.3147 2.00000 141 -6.2909 2.00000 142 -6.1690 2.00000 143 -6.1669 2.00000 144 -6.1584 2.00000 145 -5.9817 2.00000 146 -5.9552 2.00000 147 -5.7622 2.00000 148 -5.7370 2.00000 149 -5.3513 2.00000 150 -5.2955 2.00000 151 -5.2890 2.00000 152 -5.2287 2.00000 153 -5.2227 2.00000 154 -5.1972 2.00000 155 -4.9335 2.00000 156 -4.9327 2.00000 157 -4.7714 2.00000 158 -4.7252 2.00000 159 -4.6364 2.00000 160 -4.6144 2.00000 161 -4.5122 2.00000 162 -4.4633 2.00000 163 -4.4295 2.00000 164 -4.4097 2.00000 165 -4.2383 2.00000 166 -4.2055 2.00000 167 -4.1679 2.00000 168 -4.1193 2.00000 169 -3.7744 2.00000 170 -3.7524 2.00000 171 -3.7108 2.00000 172 -3.6228 2.00000 173 -3.5717 2.00000 174 -3.5365 2.00000 175 -3.5044 2.00000 176 -3.4381 2.00000 177 -3.4301 2.00000 178 -3.4214 2.00000 179 -3.4034 2.00000 180 -3.3842 2.00000 181 -3.3281 2.00000 182 -3.2550 2.00000 183 -3.2420 2.00000 184 -3.2080 2.00000 185 -3.2029 2.00000 186 -3.1940 2.00000 187 -3.1550 2.00000 188 -3.1470 2.00000 189 -3.1306 2.00000 190 -3.0826 2.00000 191 -3.0609 2.00000 192 -3.0585 2.00000 193 -2.9997 2.00000 194 -2.9375 2.00000 195 -2.9310 2.00000 196 -2.9197 2.00000 197 -2.8678 2.00000 198 -2.8570 2.00000 199 -2.8238 2.00000 200 -2.8201 2.00000 201 -2.7571 2.00000 202 -2.7455 2.00000 203 -2.6586 2.00000 204 -2.6553 2.00000 205 -2.6305 2.00000 206 -2.6121 2.00000 207 -2.5830 2.00000 208 -2.5659 2.00000 209 -2.3993 2.00000 210 -2.3743 2.00000 211 -2.3303 2.00000 212 -2.3280 2.00000 213 -2.2530 2.00000 214 -2.2497 2.00000 215 -2.2437 2.00000 216 -2.1321 2.00000 217 -2.0991 2.00000 218 -2.0579 2.00000 219 -1.9941 2.00000 220 -1.9278 2.00000 221 -1.8694 2.00000 222 -1.8238 2.00000 223 -1.8098 2.00000 224 -1.8033 2.00000 225 -1.7909 2.00000 226 -1.7865 2.00000 227 -1.7177 2.00000 228 -1.6642 2.00000 229 -1.6488 2.00000 230 -1.6441 2.00000 231 -1.6357 2.00000 232 -1.6095 2.00000 233 -1.6074 2.00000 234 -1.5670 2.00000 235 -1.5109 2.00000 236 -1.5004 2.00000 237 -1.3707 2.00000 238 -1.3301 2.00000 239 -1.3199 2.00000 240 -1.3119 2.00000 241 -1.3067 2.00000 242 -1.2578 2.00000 243 -1.2443 2.00000 244 -1.2266 2.00000 245 -1.2167 2.00000 246 -1.1662 2.00000 247 -1.1481 2.00000 248 -1.1307 2.00000 249 -1.1131 2.00000 250 -1.0805 2.00000 251 -1.0791 2.00000 252 -1.0468 2.00000 253 -1.0279 2.00000 254 -1.0023 2.00000 255 -0.9865 2.00000 256 -0.9745 2.00000 257 -0.9673 2.00000 258 -0.9345 2.00000 259 -0.9138 2.00000 260 -0.9119 2.00000 261 -0.8881 2.00000 262 -0.8834 2.00000 263 -0.8793 2.00000 264 -0.8622 2.00000 265 -0.8498 2.00000 266 -0.8402 2.00000 267 -0.8221 2.00000 268 -0.8099 2.00000 269 -0.8063 2.00000 270 -0.8046 2.00000 271 -0.7721 2.00000 272 -0.7531 2.00000 273 -0.6885 2.00000 274 -0.6707 2.00000 275 -0.6288 2.00000 276 -0.5864 2.00000 277 -0.5743 2.00000 278 -0.5178 2.00000 279 -0.4400 2.00000 280 -0.4282 2.00000 281 5.3082 0.00000 282 5.6996 0.00000 283 5.7228 0.00000 284 5.7852 0.00000 285 6.3220 0.00000 286 6.4635 0.00000 287 6.6155 0.00000 288 6.6792 0.00000 289 6.8490 0.00000 290 6.8720 0.00000 291 7.0532 0.00000 292 7.1202 0.00000 293 7.1233 0.00000 294 7.1692 0.00000 295 7.2044 0.00000 296 7.3314 0.00000 297 7.3576 0.00000 298 7.4151 0.00000 299 7.4821 0.00000 300 7.5255 0.00000 301 7.5342 0.00000 302 7.6195 0.00000 303 7.6244 0.00000 304 7.7287 0.00000 305 7.7628 0.00000 306 7.7975 0.00000 307 7.8644 0.00000 308 7.8961 0.00000 309 7.9200 0.00000 310 7.9301 0.00000 311 7.9507 0.00000 312 8.0067 0.00000 313 8.0108 0.00000 314 8.0661 0.00000 315 8.0947 0.00000 316 8.1342 0.00000 317 8.1384 0.00000 318 8.1712 0.00000 319 8.1968 0.00000 320 8.2475 0.00000 321 8.3386 0.00000 322 8.3680 0.00000 323 8.4166 0.00000 324 8.4385 0.00000 325 8.4441 0.00000 326 8.4636 0.00000 327 8.4966 0.00000 328 8.5364 0.00000 329 8.5784 0.00000 330 8.6036 0.00000 331 8.6101 0.00000 332 8.6451 0.00000 333 8.6557 0.00000 334 8.7435 0.00000 335 8.7738 0.00000 336 8.7754 0.00000 337 8.8030 0.00000 338 8.8311 0.00000 339 8.8675 0.00000 340 8.8776 0.00000 341 8.9052 0.00000 342 8.9678 0.00000 343 9.0152 0.00000 344 9.0448 0.00000 345 9.0575 0.00000 346 9.0894 0.00000 347 9.0908 0.00000 348 9.1222 0.00000 349 9.1418 0.00000 350 9.2115 0.00000 351 9.2270 0.00000 352 9.2442 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0816 2.00000 2 -28.0815 2.00000 3 -27.8164 2.00000 4 -27.8164 2.00000 5 -27.5958 2.00000 6 -27.5958 2.00000 7 -27.5895 2.00000 8 -27.5894 2.00000 9 -23.4679 2.00000 10 -23.4618 2.00000 11 -23.4043 2.00000 12 -23.3979 2.00000 13 -23.1511 2.00000 14 -23.1404 2.00000 15 -23.0830 2.00000 16 -23.0783 2.00000 17 -20.2486 2.00000 18 -20.2484 2.00000 19 -19.8275 2.00000 20 -19.7901 2.00000 21 -19.7823 2.00000 22 -19.7756 2.00000 23 -19.7716 2.00000 24 -19.7597 2.00000 25 -19.7589 2.00000 26 -19.6992 2.00000 27 -19.6745 2.00000 28 -19.6744 2.00000 29 -19.6219 2.00000 30 -19.6209 2.00000 31 -19.5540 2.00000 32 -19.5489 2.00000 33 -19.4991 2.00000 34 -19.4751 2.00000 35 -19.4745 2.00000 36 -19.4025 2.00000 37 -19.2711 2.00000 38 -19.2632 2.00000 39 -19.2229 2.00000 40 -19.2007 2.00000 41 -19.1990 2.00000 42 -19.1925 2.00000 43 -19.1568 2.00000 44 -19.1526 2.00000 45 -19.1384 2.00000 46 -19.1137 2.00000 47 -19.0999 2.00000 48 -19.0676 2.00000 49 -19.0593 2.00000 50 -19.0420 2.00000 51 -19.0210 2.00000 52 -18.9673 2.00000 53 -18.9457 2.00000 54 -18.9228 2.00000 55 -18.9216 2.00000 56 -18.8977 2.00000 57 -18.8776 2.00000 58 -18.8758 2.00000 59 -18.8465 2.00000 60 -18.8310 2.00000 61 -18.7894 2.00000 62 -18.7710 2.00000 63 -13.5030 2.00000 64 -13.5023 2.00000 65 -13.0570 2.00000 66 -13.0569 2.00000 67 -12.9396 2.00000 68 -12.9379 2.00000 69 -12.8082 2.00000 70 -12.8040 2.00000 71 -11.6085 2.00000 72 -11.6083 2.00000 73 -11.5783 2.00000 74 -11.5753 2.00000 75 -11.5581 2.00000 76 -11.5578 2.00000 77 -11.3581 2.00000 78 -11.3577 2.00000 79 -11.3130 2.00000 80 -11.3115 2.00000 81 -11.3010 2.00000 82 -11.3009 2.00000 83 -11.1841 2.00000 84 -11.1742 2.00000 85 -11.1443 2.00000 86 -11.1386 2.00000 87 -11.1142 2.00000 88 -11.1101 2.00000 89 -11.0928 2.00000 90 -11.0916 2.00000 91 -11.0913 2.00000 92 -11.0891 2.00000 93 -11.0762 2.00000 94 -11.0748 2.00000 95 -9.4110 2.00000 96 -9.2168 2.00000 97 -9.2047 2.00000 98 -9.1916 2.00000 99 -9.0407 2.00000 100 -8.9648 2.00000 101 -8.9629 2.00000 102 -8.7563 2.00000 103 -8.1248 2.00000 104 -8.1034 2.00000 105 -7.8276 2.00000 106 -7.7239 2.00000 107 -7.6735 2.00000 108 -7.6591 2.00000 109 -7.6359 2.00000 110 -7.6354 2.00000 111 -7.6234 2.00000 112 -7.6122 2.00000 113 -7.5139 2.00000 114 -7.4999 2.00000 115 -7.4963 2.00000 116 -7.4693 2.00000 117 -7.4503 2.00000 118 -7.4477 2.00000 119 -7.3432 2.00000 120 -7.3134 2.00000 121 -7.2070 2.00000 122 -7.1962 2.00000 123 -7.1891 2.00000 124 -7.1095 2.00000 125 -6.9853 2.00000 126 -6.8872 2.00000 127 -6.8795 2.00000 128 -6.8656 2.00000 129 -6.7544 2.00000 130 -6.7214 2.00000 131 -6.7121 2.00000 132 -6.6062 2.00000 133 -6.5982 2.00000 134 -6.5949 2.00000 135 -6.5359 2.00000 136 -6.5002 2.00000 137 -6.3653 2.00000 138 -6.3467 2.00000 139 -6.3273 2.00000 140 -6.3135 2.00000 141 -6.2824 2.00000 142 -6.1942 2.00000 143 -6.1668 2.00000 144 -6.1418 2.00000 145 -5.9958 2.00000 146 -5.9386 2.00000 147 -5.7550 2.00000 148 -5.7497 2.00000 149 -5.3361 2.00000 150 -5.2862 2.00000 151 -5.2621 2.00000 152 -5.2590 2.00000 153 -5.2331 2.00000 154 -5.1982 2.00000 155 -4.9615 2.00000 156 -4.9194 2.00000 157 -4.7862 2.00000 158 -4.6945 2.00000 159 -4.6706 2.00000 160 -4.5856 2.00000 161 -4.4889 2.00000 162 -4.4666 2.00000 163 -4.4660 2.00000 164 -4.4049 2.00000 165 -4.2329 2.00000 166 -4.2110 2.00000 167 -4.1696 2.00000 168 -4.1257 2.00000 169 -3.7727 2.00000 170 -3.7489 2.00000 171 -3.7218 2.00000 172 -3.6334 2.00000 173 -3.5677 2.00000 174 -3.5097 2.00000 175 -3.5047 2.00000 176 -3.4318 2.00000 177 -3.4281 2.00000 178 -3.4144 2.00000 179 -3.3968 2.00000 180 -3.3907 2.00000 181 -3.2914 2.00000 182 -3.2823 2.00000 183 -3.2601 2.00000 184 -3.2307 2.00000 185 -3.2297 2.00000 186 -3.1625 2.00000 187 -3.1192 2.00000 188 -3.1138 2.00000 189 -3.1043 2.00000 190 -3.0992 2.00000 191 -3.0767 2.00000 192 -3.0561 2.00000 193 -3.0332 2.00000 194 -2.9727 2.00000 195 -2.9722 2.00000 196 -2.8763 2.00000 197 -2.8700 2.00000 198 -2.8394 2.00000 199 -2.8369 2.00000 200 -2.8113 2.00000 201 -2.7356 2.00000 202 -2.7227 2.00000 203 -2.6716 2.00000 204 -2.6705 2.00000 205 -2.6384 2.00000 206 -2.5869 2.00000 207 -2.5789 2.00000 208 -2.5625 2.00000 209 -2.4414 2.00000 210 -2.3663 2.00000 211 -2.3495 2.00000 212 -2.3025 2.00000 213 -2.2572 2.00000 214 -2.2544 2.00000 215 -2.2261 2.00000 216 -2.1248 2.00000 217 -2.0981 2.00000 218 -2.0728 2.00000 219 -1.9904 2.00000 220 -1.9314 2.00000 221 -1.8848 2.00000 222 -1.8261 2.00000 223 -1.8232 2.00000 224 -1.8038 2.00000 225 -1.7986 2.00000 226 -1.7809 2.00000 227 -1.6983 2.00000 228 -1.6776 2.00000 229 -1.6548 2.00000 230 -1.6444 2.00000 231 -1.6337 2.00000 232 -1.6047 2.00000 233 -1.5989 2.00000 234 -1.5665 2.00000 235 -1.5181 2.00000 236 -1.4770 2.00000 237 -1.3804 2.00000 238 -1.3385 2.00000 239 -1.3248 2.00000 240 -1.3130 2.00000 241 -1.2942 2.00000 242 -1.2777 2.00000 243 -1.2727 2.00000 244 -1.2224 2.00000 245 -1.2000 2.00000 246 -1.1739 2.00000 247 -1.1492 2.00000 248 -1.1342 2.00000 249 -1.1178 2.00000 250 -1.0841 2.00000 251 -1.0465 2.00000 252 -1.0414 2.00000 253 -0.9974 2.00000 254 -0.9885 2.00000 255 -0.9885 2.00000 256 -0.9758 2.00000 257 -0.9460 2.00000 258 -0.9407 2.00000 259 -0.9211 2.00000 260 -0.9120 2.00000 261 -0.9027 2.00000 262 -0.8979 2.00000 263 -0.8776 2.00000 264 -0.8737 2.00000 265 -0.8689 2.00000 266 -0.8301 2.00000 267 -0.8229 2.00000 268 -0.8171 2.00000 269 -0.8010 2.00000 270 -0.7804 2.00000 271 -0.7748 2.00000 272 -0.7448 2.00000 273 -0.7041 2.00000 274 -0.6698 2.00000 275 -0.6316 2.00000 276 -0.6010 2.00000 277 -0.5682 2.00000 278 -0.5265 2.00000 279 -0.4272 2.00000 280 -0.4260 2.00000 281 5.3985 0.00000 282 5.6656 0.00000 283 5.8456 0.00000 284 5.9390 0.00000 285 5.9867 0.00000 286 6.2287 0.00000 287 6.5103 0.00000 288 6.6832 0.00000 289 6.8388 0.00000 290 6.8948 0.00000 291 7.1099 0.00000 292 7.1247 0.00000 293 7.2024 0.00000 294 7.2990 0.00000 295 7.3190 0.00000 296 7.3290 0.00000 297 7.3657 0.00000 298 7.4254 0.00000 299 7.4409 0.00000 300 7.5242 0.00000 301 7.5629 0.00000 302 7.7117 0.00000 303 7.7420 0.00000 304 7.7481 0.00000 305 7.7894 0.00000 306 7.7991 0.00000 307 7.8134 0.00000 308 7.8342 0.00000 309 7.8697 0.00000 310 7.9557 0.00000 311 8.0070 0.00000 312 8.0311 0.00000 313 8.0642 0.00000 314 8.0839 0.00000 315 8.1064 0.00000 316 8.1110 0.00000 317 8.1350 0.00000 318 8.2067 0.00000 319 8.2196 0.00000 320 8.2567 0.00000 321 8.2581 0.00000 322 8.2638 0.00000 323 8.3142 0.00000 324 8.3306 0.00000 325 8.4182 0.00000 326 8.4571 0.00000 327 8.4998 0.00000 328 8.5721 0.00000 329 8.5842 0.00000 330 8.5860 0.00000 331 8.6391 0.00000 332 8.6461 0.00000 333 8.6517 0.00000 334 8.7044 0.00000 335 8.7114 0.00000 336 8.7682 0.00000 337 8.7825 0.00000 338 8.8330 0.00000 339 8.8394 0.00000 340 8.8625 0.00000 341 8.9025 0.00000 342 8.9277 0.00000 343 8.9809 0.00000 344 9.0512 0.00000 345 9.0514 0.00000 346 9.0898 0.00000 347 9.1607 0.00000 348 9.1809 0.00000 349 9.2066 0.00000 350 9.2107 0.00000 351 9.2888 0.00000 352 9.3082 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.130 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.130 -2.147 0.000 -0.001 -0.003 0.000 -0.001 -0.002 0.000 0.000 -16.749 -0.000 -0.000 -16.503 -0.000 -0.000 -0.000 -0.001 -0.000 -16.753 0.001 -0.000 -16.507 0.001 -0.002 -0.003 -0.000 0.001 -16.754 -0.000 0.001 -16.507 0.000 0.000 -16.503 -0.000 -0.000 -16.253 -0.000 -0.000 -0.000 -0.001 -0.000 -16.507 0.001 -0.000 -16.256 0.001 -0.002 -0.002 -0.000 0.001 -16.507 -0.000 0.001 -16.257 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.002 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.012 -0.040 0.000 0.013 0.041 0.000 0.000 0.001 -0.001 0.001 -0.006 0.218 0.000 0.078 0.073 0.000 -0.069 -0.049 0.000 0.000 0.000 -0.001 -0.003 0.000 0.000 3.463 0.000 0.000 -1.420 0.000 0.000 0.040 0.005 0.000 0.000 0.000 -0.012 0.078 0.000 3.215 -0.017 0.000 -1.219 0.025 0.000 0.000 0.036 -0.010 -0.006 -0.040 0.073 0.000 -0.017 3.193 0.000 0.025 -1.197 0.000 0.000 -0.027 -0.014 0.005 0.000 0.000 -1.420 0.000 0.000 1.389 0.000 0.000 -0.031 -0.005 0.000 0.000 0.000 0.013 -0.069 0.000 -1.219 0.025 0.000 1.232 -0.033 0.000 0.000 -0.030 0.012 0.005 0.041 -0.049 0.000 0.025 -1.197 0.000 -0.033 1.210 0.000 0.000 0.022 0.013 -0.001 0.000 0.000 0.040 0.000 0.000 -0.031 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.036 -0.027 0.000 -0.030 0.022 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.010 -0.014 0.000 0.012 0.013 0.000 0.000 0.001 0.003 -0.000 0.001 -0.003 0.000 -0.006 0.005 0.000 0.005 -0.001 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2981531 Edisp (eV): -12.55009 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1154.60190 1154.60190 1154.60190 Ewald -5354.01042 -8110.81242 -7508.24540 0.00000 -0.00000 377.64604 Hartree 5831.36710 3990.75466 4264.60284 0.00000 0.00003 325.67789 E(xc) -2509.46439 -2514.37371 -2511.77591 0.00016 0.00002 0.83292 Local -8750.71194 -4344.88890 -5084.33966 0.00162 -0.00005 -714.22282 n-local -687.76749 -696.47717 -691.96900 -0.01413 0.00000 -2.45494 augment 157.08103 168.78182 159.05743 0.00056 0.00019 1.85458 Kinetic 10173.44423 10366.40425 10231.54505 0.06335 0.00314 10.55124 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.54585 -14.56500 -13.85622 -0.00000 0.00000 0.45845 ------------------------------------------------------------------------------------- Total 0.99418 -0.57457 -0.37897 0.00000 0.00000 0.34335 in kB 1.06508 -0.61554 -0.40600 0.00000 0.00000 0.36783 external pressure = 0.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1495.52 direct lattice vectors reciprocal lattice vectors 19.689157537 0.000000000 -0.178401864 0.050832855 -0.062326784 0.004798672 9.844578769 8.022233297 -0.089200932 0.000000000 0.124653568 0.000000000 -0.894578983 0.000000000 9.476371887 0.000956978 0.000000000 0.105615958 length of vectors 19.689965763 12.699602947 9.518502807 0.080570679 0.124653568 0.105620293 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.135E+03 0.222E-05 0.598E+02 0.134E+03 0.178E-12 -.602E+02 0.992E+00 0.000E+00 0.373E+00 -.103E-02 -.175E-06 -.438E-03 0.135E+03 -.222E-05 -.598E+02 -.134E+03 -.434E-12 0.602E+02 -.992E+00 0.000E+00 -.373E+00 0.103E-02 0.175E-06 0.438E-03 -.141E+03 -.282E-06 0.803E+02 0.141E+03 0.172E-11 -.800E+02 0.624E+00 -.169E-20 -.317E+00 0.142E-02 -.286E-07 -.605E-02 0.141E+03 0.282E-06 -.803E+02 -.141E+03 -.160E-11 0.800E+02 -.624E+00 0.169E-20 0.317E+00 -.142E-02 0.286E-07 0.605E-02 -.298E+02 -.725E+02 -.713E+02 0.292E+02 0.719E+02 0.717E+02 0.522E+00 0.532E+00 -.325E+00 -.274E-02 -.648E-03 -.210E-02 0.298E+02 -.725E+02 0.713E+02 -.292E+02 0.719E+02 -.717E+02 -.522E+00 0.532E+00 0.325E+00 0.274E-02 -.648E-03 0.210E-02 0.298E+02 0.725E+02 0.713E+02 -.292E+02 -.719E+02 -.717E+02 -.522E+00 -.532E+00 0.325E+00 0.274E-02 0.648E-03 0.210E-02 -.298E+02 0.725E+02 -.713E+02 0.292E+02 -.719E+02 0.717E+02 0.522E+00 -.532E+00 -.325E+00 -.274E-02 0.648E-03 -.210E-02 -.683E-12 -.239E-13 -.213E-11 0.292E-12 -.564E-12 -.134E-12 0.905E-25 0.000E+00 0.207E-24 -.591E-12 -.275E-12 0.825E-12 0.319E-13 0.573E-13 0.781E-14 0.962E-12 0.585E-12 -.238E-12 -.103E-24 0.000E+00 -.414E-24 -.177E-12 0.446E-13 0.925E-12 -.255E-13 -.426E-13 -.761E-14 -.677E-12 -.399E-12 -.116E-11 -.775E-25 0.000E+00 0.000E+00 0.782E-12 0.172E-12 0.794E-13 -.515E-12 -.495E-12 0.195E-11 0.309E-12 -.182E-13 0.261E-12 0.000E+00 0.000E+00 0.000E+00 0.165E-12 0.383E-12 -.181E-12 0.386E+01 0.400E-01 0.283E+01 -.379E+01 0.205E+00 -.314E+01 -.732E-01 -.213E+00 0.276E+00 0.669E-03 0.924E-03 0.152E-02 -.386E+01 0.400E-01 -.283E+01 0.379E+01 0.205E+00 0.314E+01 0.732E-01 -.213E+00 -.276E+00 -.669E-03 0.924E-03 -.152E-02 -.386E+01 -.400E-01 -.283E+01 0.379E+01 -.205E+00 0.314E+01 0.732E-01 0.213E+00 -.276E+00 -.669E-03 -.924E-03 -.152E-02 0.386E+01 -.400E-01 0.283E+01 -.379E+01 -.205E+00 -.314E+01 -.732E-01 0.213E+00 0.276E+00 0.669E-03 -.924E-03 0.152E-02 -.501E+02 0.214E+01 -.929E+01 0.492E+02 -.441E+01 0.928E+01 0.941E+00 0.219E+01 0.390E-01 0.119E-02 0.587E-03 -.361E-02 0.501E+02 0.214E+01 0.929E+01 -.492E+02 -.441E+01 -.928E+01 -.941E+00 0.219E+01 -.390E-01 -.119E-02 0.587E-03 0.361E-02 0.501E+02 -.214E+01 0.929E+01 -.492E+02 0.441E+01 -.928E+01 -.941E+00 -.219E+01 -.390E-01 -.119E-02 -.587E-03 0.361E-02 -.501E+02 -.214E+01 -.929E+01 0.492E+02 0.441E+01 0.928E+01 0.941E+00 -.219E+01 0.390E-01 0.119E-02 -.587E-03 -.361E-02 0.539E+02 -.857E+01 0.150E+01 -.565E+02 0.101E+02 -.109E+01 0.247E+01 -.148E+01 -.360E+00 -.192E-02 0.655E-03 -.253E-02 -.539E+02 -.857E+01 -.150E+01 0.565E+02 0.101E+02 0.109E+01 -.247E+01 -.148E+01 0.360E+00 0.192E-02 0.655E-03 0.253E-02 -.539E+02 0.857E+01 -.150E+01 0.565E+02 -.101E+02 0.109E+01 -.247E+01 0.148E+01 0.360E+00 0.192E-02 -.655E-03 0.253E-02 0.539E+02 0.857E+01 0.150E+01 -.565E+02 -.101E+02 -.109E+01 0.247E+01 0.148E+01 -.360E+00 -.192E-02 -.655E-03 -.253E-02 -.779E+01 -.323E-05 -.501E+02 0.744E+01 0.278E-11 0.504E+02 0.327E+00 -.542E-19 -.306E+00 -.373E-03 -.190E-06 -.218E-02 0.779E+01 0.323E-05 0.501E+02 -.744E+01 0.370E-11 -.504E+02 -.327E+00 0.542E-19 0.306E+00 0.373E-03 0.190E-06 0.218E-02 0.119E+02 0.725E-06 0.445E+02 -.120E+02 -.355E-11 -.450E+02 0.992E-01 0.000E+00 0.509E+00 0.360E-02 0.269E-06 -.429E-02 -.119E+02 -.725E-06 -.445E+02 0.120E+02 0.444E-11 0.450E+02 -.992E-01 0.000E+00 -.509E+00 -.360E-02 -.269E-06 0.429E-02 0.200E+02 -.796E+02 0.341E+02 -.203E+02 0.798E+02 -.346E+02 0.313E+00 -.146E+00 0.418E+00 0.239E-02 -.156E-02 0.417E-02 -.200E+02 -.796E+02 -.341E+02 0.203E+02 0.798E+02 0.346E+02 -.313E+00 -.146E+00 -.418E+00 -.239E-02 -.156E-02 -.417E-02 -.200E+02 0.796E+02 -.341E+02 0.203E+02 -.798E+02 0.346E+02 -.313E+00 0.146E+00 -.418E+00 -.239E-02 0.156E-02 -.417E-02 0.200E+02 0.796E+02 0.341E+02 -.203E+02 -.798E+02 -.346E+02 0.313E+00 0.146E+00 0.418E+00 0.239E-02 0.156E-02 0.417E-02 0.223E+02 -.219E+03 0.108E+03 -.332E+02 0.254E+03 -.129E+03 0.111E+02 -.349E+02 0.206E+02 -.147E-02 0.676E-02 -.201E-02 -.223E+02 -.219E+03 -.108E+03 0.332E+02 0.254E+03 0.129E+03 -.111E+02 -.349E+02 -.206E+02 0.147E-02 0.676E-02 0.201E-02 -.223E+02 0.219E+03 -.108E+03 0.332E+02 -.254E+03 0.129E+03 -.111E+02 0.349E+02 -.206E+02 0.147E-02 -.676E-02 0.201E-02 0.223E+02 0.219E+03 0.108E+03 -.332E+02 -.254E+03 -.129E+03 0.111E+02 0.349E+02 0.206E+02 -.147E-02 -.676E-02 -.201E-02 0.130E+02 0.224E+03 0.107E+03 -.215E+02 -.261E+03 -.130E+03 0.842E+01 0.372E+02 0.226E+02 0.221E-03 -.415E-02 -.569E-03 -.130E+02 0.224E+03 -.107E+03 0.215E+02 -.261E+03 0.130E+03 -.842E+01 0.372E+02 -.226E+02 -.221E-03 -.415E-02 0.570E-03 -.130E+02 -.224E+03 -.107E+03 0.215E+02 0.261E+03 0.130E+03 -.842E+01 -.372E+02 -.226E+02 -.221E-03 0.415E-02 0.569E-03 0.130E+02 -.224E+03 0.107E+03 -.215E+02 0.261E+03 -.130E+03 0.842E+01 -.372E+02 0.226E+02 0.221E-03 0.415E-02 -.570E-03 0.350E+02 0.172E+02 -.236E+03 -.484E+02 -.190E+02 0.277E+03 0.134E+02 0.167E+01 -.411E+02 -.152E-02 0.306E-02 0.273E-02 -.350E+02 0.172E+02 0.236E+03 0.484E+02 -.190E+02 -.277E+03 -.134E+02 0.167E+01 0.411E+02 0.152E-02 0.306E-02 -.273E-02 -.350E+02 -.172E+02 0.236E+03 0.484E+02 0.190E+02 -.277E+03 -.134E+02 -.167E+01 0.411E+02 0.152E-02 -.306E-02 -.273E-02 0.350E+02 -.172E+02 -.236E+03 -.484E+02 0.190E+02 0.277E+03 0.134E+02 -.167E+01 -.411E+02 -.152E-02 -.306E-02 0.273E-02 -.857E+01 -.203E+03 0.998E+02 0.103E-01 0.237E+03 -.116E+03 0.854E+01 -.342E+02 0.166E+02 0.134E-02 0.469E-02 -.376E-02 0.857E+01 -.203E+03 -.998E+02 -.103E-01 0.237E+03 0.116E+03 -.854E+01 -.342E+02 -.166E+02 -.134E-02 0.469E-02 0.376E-02 0.857E+01 0.203E+03 -.998E+02 -.103E-01 -.237E+03 0.116E+03 -.854E+01 0.342E+02 -.166E+02 -.134E-02 -.469E-02 0.376E-02 -.857E+01 0.203E+03 0.998E+02 0.103E-01 -.237E+03 -.116E+03 0.854E+01 0.342E+02 0.166E+02 0.134E-02 -.469E-02 -.376E-02 0.533E+01 0.188E+03 0.106E+03 -.143E+02 -.220E+03 -.122E+03 0.904E+01 0.325E+02 0.165E+02 -.265E-02 0.427E-02 -.102E-01 -.533E+01 0.188E+03 -.106E+03 0.143E+02 -.220E+03 0.122E+03 -.904E+01 0.325E+02 -.165E+02 0.265E-02 0.427E-02 0.102E-01 -.533E+01 -.188E+03 -.106E+03 0.143E+02 0.220E+03 0.122E+03 -.904E+01 -.325E+02 -.165E+02 0.265E-02 -.427E-02 0.102E-01 0.533E+01 -.188E+03 0.106E+03 -.143E+02 0.220E+03 -.122E+03 0.904E+01 -.325E+02 0.165E+02 -.265E-02 -.427E-02 -.102E-01 0.229E+02 -.250E+02 -.208E+03 -.348E+02 0.280E+02 0.247E+03 0.119E+02 -.294E+01 -.384E+02 -.685E-02 0.162E-02 -.310E-03 -.229E+02 -.250E+02 0.208E+03 0.348E+02 0.280E+02 -.247E+03 -.119E+02 -.294E+01 0.384E+02 0.685E-02 0.162E-02 0.310E-03 -.229E+02 0.250E+02 0.208E+03 0.348E+02 -.280E+02 -.247E+03 -.119E+02 0.294E+01 0.384E+02 0.685E-02 -.162E-02 0.310E-03 0.229E+02 0.250E+02 -.208E+03 -.348E+02 -.280E+02 0.247E+03 0.119E+02 0.294E+01 -.384E+02 -.685E-02 -.162E-02 -.310E-03 -.246E+03 -.505E+02 -.995E+01 0.287E+03 0.574E+02 0.136E+02 -.404E+02 -.685E+01 -.359E+01 -.313E-03 -.691E-03 -.578E-03 0.246E+03 -.505E+02 0.995E+01 -.287E+03 0.574E+02 -.136E+02 0.404E+02 -.685E+01 0.359E+01 0.313E-03 -.691E-03 0.578E-03 0.246E+03 0.505E+02 0.995E+01 -.287E+03 -.574E+02 -.136E+02 0.404E+02 0.685E+01 0.359E+01 0.313E-03 0.691E-03 0.578E-03 -.246E+03 0.505E+02 -.995E+01 0.287E+03 -.574E+02 0.136E+02 -.404E+02 0.685E+01 -.359E+01 -.313E-03 0.691E-03 -.578E-03 -.278E+03 0.121E+02 0.919E+01 0.325E+03 -.133E+02 -.901E+01 -.471E+02 0.116E+01 -.202E+00 -.343E-02 0.119E-02 0.121E-02 0.278E+03 0.121E+02 -.919E+01 -.325E+03 -.133E+02 0.901E+01 0.471E+02 0.116E+01 0.202E+00 0.343E-02 0.119E-02 -.121E-02 0.278E+03 -.121E+02 -.919E+01 -.325E+03 0.133E+02 0.901E+01 0.471E+02 -.116E+01 0.202E+00 0.343E-02 -.119E-02 -.121E-02 -.278E+03 -.121E+02 0.919E+01 0.325E+03 0.133E+02 -.901E+01 -.471E+02 -.116E+01 -.202E+00 -.343E-02 -.119E-02 0.121E-02 0.111E+02 0.723E-05 -.109E+03 -.384E+02 0.451E-11 0.842E+02 0.271E+02 0.271E-19 0.252E+02 0.124E-02 -.360E-06 -.113E-01 -.111E+02 -.723E-05 0.109E+03 0.384E+02 -.134E-11 -.842E+02 -.271E+02 -.271E-19 -.252E+02 -.124E-02 0.360E-06 0.113E-01 0.393E+01 0.752E-05 -.109E+03 -.886E+01 -.426E-11 0.762E+02 0.486E+01 0.000E+00 0.331E+02 0.112E-01 -.225E-06 -.179E-01 -.393E+01 -.752E-05 0.109E+03 0.886E+01 -.731E-12 -.762E+02 -.486E+01 0.000E+00 -.331E+02 -.112E-01 0.225E-06 0.179E-01 0.227E+02 0.556E+02 -.898E+01 -.268E+02 -.219E+02 0.127E+01 0.416E+01 -.336E+02 0.774E+01 -.186E-02 -.760E-02 -.966E-02 -.227E+02 0.556E+02 0.898E+01 0.268E+02 -.219E+02 -.127E+01 -.416E+01 -.336E+02 -.774E+01 0.186E-02 -.760E-02 0.966E-02 -.227E+02 -.556E+02 0.898E+01 0.268E+02 0.219E+02 -.127E+01 -.416E+01 0.336E+02 -.774E+01 0.186E-02 0.760E-02 0.966E-02 0.227E+02 -.556E+02 -.898E+01 -.268E+02 0.219E+02 0.127E+01 0.416E+01 0.336E+02 0.774E+01 -.186E-02 0.760E-02 -.966E-02 0.186E+02 -.107E+03 0.162E+03 -.524E+02 0.995E+02 -.183E+03 0.339E+02 0.712E+01 0.211E+02 0.352E-02 0.130E-02 0.972E-02 -.186E+02 -.107E+03 -.162E+03 0.524E+02 0.995E+02 0.183E+03 -.339E+02 0.712E+01 -.211E+02 -.352E-02 0.130E-02 -.972E-02 -.186E+02 0.107E+03 -.162E+03 0.524E+02 -.995E+02 0.183E+03 -.339E+02 -.712E+01 -.211E+02 -.352E-02 -.130E-02 -.972E-02 0.186E+02 0.107E+03 0.162E+03 -.524E+02 -.995E+02 -.183E+03 0.339E+02 -.712E+01 0.211E+02 0.352E-02 -.130E-02 0.972E-02 -.114E+02 0.662E+02 0.109E+03 -.107E+02 -.370E+02 -.121E+03 0.220E+02 -.290E+02 0.123E+02 -.373E-02 0.365E-02 -.631E-02 0.114E+02 0.662E+02 -.109E+03 0.107E+02 -.370E+02 0.121E+03 -.220E+02 -.290E+02 -.123E+02 0.373E-02 0.365E-02 0.631E-02 0.114E+02 -.662E+02 -.109E+03 0.107E+02 0.370E+02 0.121E+03 -.220E+02 0.290E+02 -.123E+02 0.373E-02 -.365E-02 0.631E-02 -.114E+02 -.662E+02 0.109E+03 -.107E+02 0.370E+02 -.121E+03 0.220E+02 0.290E+02 0.123E+02 -.373E-02 -.365E-02 -.631E-02 -.240E+02 0.287E+02 -.292E+02 0.442E+02 -.618E+01 0.422E+02 -.202E+02 -.226E+02 -.129E+02 -.206E-02 0.702E-02 -.206E-03 0.240E+02 0.287E+02 0.292E+02 -.442E+02 -.618E+01 -.422E+02 0.202E+02 -.226E+02 0.129E+02 0.206E-02 0.702E-02 0.207E-03 0.240E+02 -.287E+02 0.292E+02 -.442E+02 0.618E+01 -.422E+02 0.202E+02 0.226E+02 0.129E+02 0.206E-02 -.702E-02 0.206E-03 -.240E+02 -.287E+02 -.292E+02 0.442E+02 0.618E+01 0.422E+02 -.202E+02 0.226E+02 -.129E+02 -.206E-02 -.702E-02 -.207E-03 0.352E+02 0.422E-05 -.567E+02 -.619E+02 0.880E-12 0.332E+02 0.267E+02 0.000E+00 0.234E+02 0.230E-02 0.246E-07 0.321E-02 -.352E+02 -.422E-05 0.567E+02 0.619E+02 -.706E-11 -.332E+02 -.267E+02 0.000E+00 -.234E+02 -.230E-02 -.246E-07 -.321E-02 -.743E+02 0.356E-05 -.719E+01 0.822E+02 0.900E-12 0.586E+01 -.776E+01 -.424E-21 0.138E+01 -.548E-03 -.509E-07 -.377E-03 0.743E+02 -.356E-05 0.719E+01 -.822E+02 -.292E-12 -.586E+01 0.776E+01 0.424E-21 -.138E+01 0.548E-03 0.509E-07 0.377E-03 0.343E+00 0.175E-05 -.965E+02 -.762E+00 0.730E-12 0.105E+03 0.324E+00 0.212E-21 -.822E+01 -.228E-04 -.773E-08 -.187E-03 -.343E+00 -.175E-05 0.965E+02 0.762E+00 -.301E-12 -.105E+03 -.324E+00 -.212E-21 0.822E+01 0.228E-04 0.773E-08 0.187E-03 -.524E+02 0.468E-05 -.365E+02 0.591E+02 -.657E-12 0.392E+02 -.667E+01 0.000E+00 -.271E+01 -.194E-03 0.112E-07 -.160E-02 0.524E+02 -.468E-05 0.365E+02 -.591E+02 -.890E-12 -.392E+02 0.667E+01 0.000E+00 0.271E+01 0.194E-03 -.112E-07 0.160E-02 0.466E+02 0.126E-05 -.914E+02 -.516E+02 -.861E-12 0.982E+02 0.491E+01 0.424E-21 -.681E+01 -.678E-03 -.835E-07 -.541E-04 -.466E+02 -.126E-05 0.914E+02 0.516E+02 0.336E-13 -.982E+02 -.491E+01 -.424E-21 0.681E+01 0.678E-03 0.835E-07 0.541E-04 -.354E+02 0.300E+02 -.475E+02 0.398E+02 -.322E+02 0.525E+02 -.437E+01 0.213E+01 -.501E+01 0.322E-03 -.464E-03 -.714E-03 0.354E+02 0.300E+02 0.475E+02 -.398E+02 -.322E+02 -.525E+02 0.437E+01 0.213E+01 0.501E+01 -.322E-03 -.464E-03 0.714E-03 0.354E+02 -.300E+02 0.475E+02 -.398E+02 0.322E+02 -.525E+02 0.437E+01 -.213E+01 0.501E+01 -.322E-03 0.464E-03 0.714E-03 -.354E+02 -.300E+02 -.475E+02 0.398E+02 0.322E+02 0.525E+02 -.437E+01 -.213E+01 -.501E+01 0.322E-03 0.464E-03 -.714E-03 0.420E+02 0.659E+02 0.211E+02 -.464E+02 -.721E+02 -.235E+02 0.440E+01 0.609E+01 0.236E+01 0.777E-03 0.731E-03 -.240E-03 -.420E+02 0.659E+02 -.211E+02 0.464E+02 -.721E+02 0.235E+02 -.440E+01 0.609E+01 -.236E+01 -.777E-03 0.730E-03 0.240E-03 -.420E+02 -.659E+02 -.211E+02 0.464E+02 0.721E+02 0.235E+02 -.440E+01 -.609E+01 -.236E+01 -.777E-03 -.731E-03 0.240E-03 0.420E+02 -.659E+02 0.211E+02 -.464E+02 0.721E+02 -.235E+02 0.440E+01 -.609E+01 0.236E+01 0.777E-03 -.730E-03 -.240E-03 -.646E+02 -.176E+02 0.425E+02 0.717E+02 0.172E+02 -.455E+02 -.713E+01 0.375E+00 0.299E+01 -.640E-03 0.198E-03 0.129E-02 0.646E+02 -.176E+02 -.425E+02 -.717E+02 0.172E+02 0.455E+02 0.713E+01 0.375E+00 -.299E+01 0.640E-03 0.198E-03 -.129E-02 0.646E+02 0.176E+02 -.425E+02 -.717E+02 -.172E+02 0.455E+02 0.713E+01 -.375E+00 -.299E+01 0.640E-03 -.198E-03 -.129E-02 -.646E+02 0.176E+02 0.425E+02 0.717E+02 -.172E+02 -.455E+02 -.713E+01 -.375E+00 0.299E+01 -.640E-03 -.198E-03 0.129E-02 -.133E+02 -.459E+02 -.236E+02 0.141E+02 0.496E+02 0.305E+02 -.752E+00 -.364E+01 -.690E+01 0.224E-03 -.304E-03 0.524E-03 0.133E+02 -.459E+02 0.236E+02 -.141E+02 0.496E+02 -.305E+02 0.752E+00 -.364E+01 0.690E+01 -.224E-03 -.304E-03 -.523E-03 0.133E+02 0.459E+02 0.236E+02 -.141E+02 -.496E+02 -.305E+02 0.752E+00 0.364E+01 0.690E+01 -.224E-03 0.304E-03 -.524E-03 -.133E+02 0.459E+02 -.236E+02 0.141E+02 -.496E+02 0.305E+02 -.752E+00 0.364E+01 -.690E+01 0.224E-03 0.304E-03 0.523E-03 -.629E+02 0.378E+02 0.465E+02 0.695E+02 -.405E+02 -.506E+02 -.661E+01 0.268E+01 0.408E+01 -.115E-04 0.704E-03 -.349E-03 0.629E+02 0.378E+02 -.465E+02 -.695E+02 -.405E+02 0.506E+02 0.661E+01 0.268E+01 -.408E+01 0.116E-04 0.704E-03 0.349E-03 0.629E+02 -.378E+02 -.465E+02 -.695E+02 0.405E+02 0.506E+02 0.661E+01 -.268E+01 -.408E+01 0.115E-04 -.704E-03 0.349E-03 -.629E+02 -.378E+02 0.465E+02 0.695E+02 0.405E+02 -.506E+02 -.661E+01 -.268E+01 0.408E+01 -.116E-04 -.704E-03 -.349E-03 0.643E+01 0.566E+02 -.262E+02 -.818E+01 -.620E+02 0.322E+02 0.182E+01 0.540E+01 -.600E+01 -.237E-03 0.172E-03 -.138E-03 -.643E+01 0.566E+02 0.262E+02 0.818E+01 -.620E+02 -.322E+02 -.182E+01 0.540E+01 0.600E+01 0.237E-03 0.172E-03 0.138E-03 -.643E+01 -.566E+02 0.262E+02 0.818E+01 0.620E+02 -.322E+02 -.182E+01 -.540E+01 0.600E+01 0.237E-03 -.172E-03 0.138E-03 0.643E+01 -.566E+02 -.262E+02 -.818E+01 0.620E+02 0.322E+02 0.182E+01 -.540E+01 -.600E+01 -.237E-03 -.172E-03 -.138E-03 -.635E+01 0.791E+02 -.274E+01 0.727E+01 -.868E+02 0.207E+01 -.968E+00 0.764E+01 0.630E+00 0.252E-03 0.232E-03 0.442E-03 0.635E+01 0.791E+02 0.274E+01 -.727E+01 -.868E+02 -.207E+01 0.968E+00 0.764E+01 -.630E+00 -.252E-03 0.232E-03 -.442E-03 0.635E+01 -.791E+02 0.274E+01 -.727E+01 0.868E+02 -.207E+01 0.968E+00 -.764E+01 -.630E+00 -.252E-03 -.232E-03 -.442E-03 -.635E+01 -.791E+02 -.274E+01 0.727E+01 0.868E+02 0.207E+01 -.968E+00 -.764E+01 0.630E+00 0.252E-03 -.232E-03 0.442E-03 0.437E+02 -.104E+02 0.201E+02 -.504E+02 0.121E+02 -.238E+02 0.672E+01 -.166E+01 0.376E+01 -.209E-03 0.739E-03 0.677E-03 -.437E+02 -.104E+02 -.201E+02 0.504E+02 0.121E+02 0.238E+02 -.672E+01 -.166E+01 -.376E+01 0.209E-03 0.739E-03 -.677E-03 -.437E+02 0.104E+02 -.201E+02 0.504E+02 -.121E+02 0.238E+02 -.672E+01 0.166E+01 -.376E+01 0.209E-03 -.739E-03 -.677E-03 0.437E+02 0.104E+02 0.201E+02 -.504E+02 -.121E+02 -.238E+02 0.672E+01 0.166E+01 0.376E+01 -.209E-03 -.739E-03 0.677E-03 -.580E+02 0.133E-05 0.125E+02 0.649E+02 0.479E-12 -.147E+02 -.701E+01 0.000E+00 0.224E+01 -.494E-03 0.303E-07 -.381E-04 0.580E+02 -.133E-05 -.125E+02 -.649E+02 -.411E-12 0.147E+02 0.701E+01 0.000E+00 -.224E+01 0.494E-03 -.303E-07 0.381E-04 0.162E+02 0.438E-06 -.802E+02 -.168E+02 -.192E-12 0.884E+02 0.686E+00 0.847E-21 -.812E+01 0.840E-04 -.255E-08 -.357E-03 -.162E+02 -.438E-06 0.802E+02 0.168E+02 -.739E-12 -.884E+02 -.686E+00 -.847E-21 0.812E+01 -.840E-04 0.255E-08 0.357E-03 ----------------------------------------------------------------------------------------------- 0.889E-11 -.263E-09 -.556E-09 0.711E-13 0.618E-12 0.114E-12 -.391E-13 0.251E-13 0.000E+00 -.120E-10 0.275E-10 0.404E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29222 0.00000 3.87018 0.041290 0.000000 0.021018 5.50236 0.00000 5.42779 -0.041290 0.000000 -0.021018 2.90912 0.00000 8.67278 -0.019748 0.000000 0.008748 15.88546 0.00000 0.62519 0.019748 0.000000 -0.008748 22.76125 4.96512 7.77846 0.016104 -0.008160 0.012330 15.72249 4.96512 1.34111 -0.016104 -0.008160 -0.012330 5.87791 3.05711 1.43031 -0.016104 0.008160 -0.012330 12.91667 3.05711 7.86766 0.016104 0.008160 0.012330 9.39729 0.00000 4.64899 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.47500 4.01112 4.69359 -0.000000 0.000000 -0.000000 14.31958 4.01112 4.60438 -0.000000 0.000000 -0.000000 19.47050 3.99949 2.18853 -0.004870 0.009223 -0.036640 19.01323 3.99949 6.93104 0.004870 0.009223 0.036640 9.16865 4.02274 7.02024 0.004870 -0.009223 0.036640 9.62593 4.02274 2.27773 -0.004870 -0.009223 -0.036640 21.13114 5.29198 4.70039 0.087736 -0.086435 0.043932 17.35260 5.29198 4.41918 -0.087736 -0.086435 -0.043932 7.50802 2.73025 4.50838 -0.087736 0.086435 -0.043932 11.28656 2.73025 4.78959 0.087736 0.086435 0.043932 16.87965 2.71424 9.17115 -0.023250 0.059689 0.049236 21.60409 2.71424 -0.05158 0.023250 0.059689 -0.049236 11.75951 5.30799 0.03762 0.023250 -0.059689 -0.049236 7.03507 5.30799 9.26035 -0.023250 -0.059689 0.049236 3.91152 0.00000 2.48071 -0.027799 0.000000 -0.019363 14.88306 0.00000 6.81726 0.027799 0.000000 0.019363 2.12640 0.00000 5.53566 -0.000574 0.000000 0.013191 16.66818 0.00000 3.76231 0.000574 0.000000 -0.013191 23.17470 6.23460 1.09934 0.019165 -0.003634 0.003259 15.30904 6.23460 8.02022 -0.019165 -0.003634 -0.003259 5.46446 1.78763 8.10943 -0.019165 0.003634 -0.003259 13.33012 1.78763 1.18854 0.019165 0.003634 0.003259 20.22679 3.80685 8.54580 -0.006305 -0.014652 -0.017122 18.25694 3.80685 0.57377 0.006305 -0.014652 0.017122 8.41236 4.21539 0.66297 0.006305 0.014652 0.017122 10.38221 4.21539 8.63500 -0.006305 0.014652 -0.017122 20.73451 4.18478 3.81602 -0.073142 -0.010937 -0.018619 17.74923 4.18478 5.30355 0.073142 -0.010937 0.018619 7.90465 3.83745 5.39275 0.073142 0.010937 0.018619 10.88993 3.83745 3.90522 -0.073142 0.010937 -0.018619 20.56859 5.10220 6.05290 -0.074338 -0.028895 0.018913 17.91514 5.10220 3.06667 0.074338 -0.028895 -0.018913 8.07056 2.92003 3.15587 0.074338 0.028895 -0.018913 10.72401 2.92003 6.14210 -0.074338 0.028895 0.018913 20.67730 6.60034 4.12100 -0.074735 0.118158 -0.029279 17.80643 6.60034 4.99857 0.074735 0.118158 0.029279 7.96185 1.42189 5.08777 0.074735 -0.118158 0.029279 10.83273 1.42189 4.21020 -0.074735 -0.118158 -0.029279 20.19605 1.39436 8.91067 0.014603 0.047167 0.026007 18.28769 1.39436 0.20890 -0.014603 0.047167 -0.026007 8.44311 6.62787 0.29810 -0.014603 -0.047167 -0.026007 10.35147 6.62787 8.99987 0.014603 -0.047167 0.026007 21.08706 2.94282 1.33438 -0.007676 -0.013778 -0.045245 17.39667 2.94282 7.78519 0.007676 -0.013778 0.045245 7.55210 5.07942 7.87439 0.007676 0.013778 0.045245 11.24248 5.07942 1.42358 -0.007676 0.013778 -0.045245 22.61604 5.37744 4.79318 0.158022 0.024514 0.039570 15.86770 5.37744 4.32639 -0.158022 0.024514 -0.039570 6.02312 2.64480 4.41559 -0.158022 -0.024514 -0.039570 12.77146 2.64480 4.88238 0.158022 -0.024514 0.039570 3.38572 2.67272 0.12277 -0.019460 -0.036433 0.007568 15.40886 2.67272 9.17520 0.019460 -0.036433 -0.007568 25.25343 5.34952 9.08600 0.019460 0.036433 -0.007568 13.23030 5.34952 0.03357 -0.019460 0.036433 0.007568 0.81692 0.00000 2.09132 -0.125256 0.000000 0.026772 17.97766 0.00000 7.20665 0.125256 0.000000 -0.026772 9.92925 0.00000 6.61030 -0.046280 0.000000 0.060731 8.86533 0.00000 2.68767 0.046280 0.000000 -0.060731 3.55447 2.77725 6.09628 0.018049 0.039816 -0.014158 15.24011 2.77725 3.20169 -0.018049 0.039816 0.014158 25.08468 5.24499 3.11249 -0.018049 -0.039816 0.014158 13.39905 5.24499 6.00708 0.018049 -0.039816 -0.014158 20.18811 5.82593 1.49783 -0.004266 -0.040217 0.005269 18.29562 5.82593 7.62173 0.004266 -0.040217 -0.005269 8.45104 2.19630 7.71094 0.004266 0.040217 -0.005269 10.34354 2.19630 1.58703 -0.004266 0.040217 0.005269 19.53618 2.15353 6.13669 -0.059305 0.071038 -0.023075 18.94756 2.15353 2.98288 0.059305 0.071038 0.023075 9.10298 5.86871 3.07208 0.059305 -0.071038 0.023075 9.69160 5.86871 6.22589 -0.059305 -0.071038 -0.023075 3.57464 2.97759 3.18427 0.061388 -0.028153 0.026005 15.21994 2.97759 6.11370 -0.061388 -0.028153 -0.026005 25.06452 5.04464 6.02450 -0.061388 0.028153 -0.026005 13.41921 5.04464 3.09507 0.061388 0.028153 0.026005 12.14563 0.00000 7.91407 -0.015226 0.000000 -0.009371 6.64895 0.00000 1.38390 0.015226 0.000000 0.009371 1.79107 0.00000 1.93074 0.111430 0.000000 -0.008473 17.00351 0.00000 7.36723 -0.111430 0.000000 0.008473 0.78190 0.00000 3.07036 -0.105800 0.000000 -0.011703 18.01268 0.00000 6.22761 0.105800 0.000000 0.011703 10.85207 0.00000 7.00082 0.026194 0.000000 -0.015768 7.94251 0.00000 2.29715 -0.026194 0.000000 0.015768 9.36276 0.00000 7.40123 -0.081768 0.000000 -0.065414 9.43182 0.00000 1.89674 0.081768 0.000000 0.065414 4.17818 2.44338 6.81349 -0.001853 -0.015541 -0.018609 14.61640 2.44338 2.48448 0.001853 -0.015541 0.018609 24.46097 5.57885 2.39527 0.001853 0.015541 0.018609 14.02276 5.57885 6.72429 -0.001853 0.015541 -0.018609 3.01723 2.00098 5.81247 -0.007730 -0.053119 -0.007181 15.77735 2.00098 3.48550 0.007730 -0.053119 0.007181 25.62193 6.02125 3.39630 0.007730 0.053119 0.007181 12.86181 6.02125 5.72327 -0.007730 0.053119 -0.007181 21.11067 5.78189 1.13840 -0.067337 0.019773 -0.010225 17.37307 5.78189 7.98117 0.067337 0.019773 0.010225 7.52849 2.24035 8.07037 0.067337 -0.019773 0.010225 11.26609 2.24035 1.22760 -0.067337 -0.019773 -0.010225 20.30633 6.28078 2.36804 0.035905 0.007054 -0.057652 18.17741 6.28078 6.75152 -0.035905 0.007054 0.057652 8.33283 1.74145 6.84072 -0.035905 -0.007054 0.057652 10.46175 1.74145 2.45725 0.035905 -0.007054 -0.057652 20.33017 1.82368 5.67060 -0.002682 0.006625 -0.017960 18.15356 1.82368 3.44896 0.002682 0.006625 0.017960 8.30898 6.19856 3.53817 0.002682 -0.006625 0.017960 10.48560 6.19856 5.75980 -0.002682 -0.006625 -0.017960 19.34321 1.50120 6.83914 0.052910 0.017841 0.042460 19.14052 1.50120 2.28043 -0.052910 0.017841 -0.042460 9.29594 6.52103 2.36963 -0.052910 -0.017841 -0.042460 9.49863 6.52103 6.92834 0.052910 -0.017841 0.042460 3.68978 1.99866 3.09728 -0.020724 0.047426 -0.024110 15.10480 1.99866 6.20069 0.020724 0.047426 0.024110 24.94938 6.02357 6.11149 0.020724 -0.047426 0.024110 13.53436 6.02357 3.00808 -0.020724 -0.047426 -0.024110 22.41881 3.17057 2.52952 -0.032705 -0.008745 -0.018508 16.06492 3.17057 6.59005 0.032705 -0.008745 0.018508 6.22034 4.85166 6.67925 0.032705 0.008745 0.018508 12.57424 4.85166 2.61872 -0.032705 0.008745 -0.018508 13.10167 0.00000 7.63949 -0.027417 0.000000 0.031079 5.69290 0.00000 1.65848 0.027417 0.000000 -0.031079 12.08843 0.00000 8.89283 0.051962 0.000000 0.020295 6.70615 0.00000 0.40514 -0.051962 0.000000 -0.020295 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6304246095 eV energy without entropy= -688.6304246095 energy(sigma->0) = -688.63042461 d Force = 0.1095402E-01[ 0.493E-02, 0.170E-01] d Energy = 0.1137058E-01-0.417E-03 d Force = 0.3108600E+01[ 0.317E+01, 0.304E+01] d Ewald = 0.6395428E+01-0.329E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.6166879E-02 (-0.1577494E+00) number of electron 560.0000052 magnetization augmentation part 35.1426283 magnetization free energy = -0.676074162029E+03 energy without entropy= -0.676074162029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2937053E-02 (-0.3441506E-02) number of electron 560.0000052 magnetization augmentation part 35.1475834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9355 0.9355 free energy = -0.676077099082E+03 energy without entropy= -0.676077099082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1994545E-03 (-0.7254060E-04) number of electron 560.0000052 magnetization augmentation part 35.1481302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4323 1.0245 1.8401 free energy = -0.676076899628E+03 energy without entropy= -0.676076899628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.2236341E-04 (-0.4756667E-04) number of electron 560.0000052 magnetization augmentation part 35.1473460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 2.2085 0.9993 0.9993 free energy = -0.676076877264E+03 energy without entropy= -0.676076877264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.4563204E-05 (-0.8551393E-05) number of electron 560.0000052 magnetization augmentation part 35.1473460 magnetization free energy = -0.676076881827E+03 energy without entropy= -0.676076881827E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3630 2 -35.3630 3 -35.0802 4 -35.0802 5 -34.8582 6 -34.8582 7 -34.8582 8 -34.8582 9 -38.8896 10 -39.4207 11 -38.8529 12 -38.8529 13 -38.8213 14 -38.8213 15 -38.8213 16 -38.8213 17 -94.9797 18 -94.9797 19 -94.9797 20 -94.9797 21 -94.7282 22 -94.7282 23 -94.7282 24 -94.7282 25 -93.8137 26 -93.8137 27 -93.5097 28 -93.5097 29 -93.1691 30 -93.1691 31 -93.1691 32 -93.1691 33 -74.2703 34 -74.2703 35 -74.2703 36 -74.2703 37 -74.4405 38 -74.4405 39 -74.4405 40 -74.4405 41 -74.4925 42 -74.4925 43 -74.4925 44 -74.4925 45 -74.6996 46 -74.6996 47 -74.6996 48 -74.6996 49 -74.4795 50 -74.4795 51 -74.4795 52 -74.4795 53 -74.3878 54 -74.3878 55 -74.3878 56 -74.3878 57 -74.5580 58 -74.5580 59 -74.5580 60 -74.5580 61 -74.0467 62 -74.0467 63 -74.0467 64 -74.0467 65 -75.5082 66 -75.5082 67 -74.6883 68 -74.6883 69 -75.0551 70 -75.0551 71 -75.0551 72 -75.0551 73 -74.5849 74 -74.5849 75 -74.5849 76 -74.5849 77 -75.0700 78 -75.0700 79 -75.0700 80 -75.0700 81 -74.9355 82 -74.9355 83 -74.9355 84 -74.9355 85 -74.9062 86 -74.9062 87 -38.9175 88 -38.9175 89 -39.2793 90 -39.2793 91 -37.7946 92 -37.7946 93 -38.7535 94 -38.7535 95 -38.1428 96 -38.1428 97 -38.1428 98 -38.1428 99 -38.6714 100 -38.6715 101 -38.6714 102 -38.6715 103 -37.9733 104 -37.9732 105 -37.9733 106 -37.9732 107 -38.2288 108 -38.2287 109 -38.2288 110 -38.2287 111 -38.7275 112 -38.7275 113 -38.7275 114 -38.7275 115 -38.7798 116 -38.7798 117 -38.7798 118 -38.7798 119 -38.4552 120 -38.4552 121 -38.4552 122 -38.4552 123 -38.2157 124 -38.2156 125 -38.2157 126 -38.2156 127 -38.3635 128 -38.3635 129 -38.5788 130 -38.5788 E-fermi : -0.1749 XC(G=0): -8.6399 alpha+bet : -7.8789 Fermi energy: -0.1748904549 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0856 2.00000 2 -28.0856 2.00000 3 -27.8157 2.00000 4 -27.8157 2.00000 5 -27.5927 2.00000 6 -27.5926 2.00000 7 -27.5863 2.00000 8 -27.5862 2.00000 9 -23.4682 2.00000 10 -23.4587 2.00000 11 -23.4012 2.00000 12 -23.3982 2.00000 13 -23.1450 2.00000 14 -23.1362 2.00000 15 -23.0787 2.00000 16 -23.0719 2.00000 17 -20.2761 2.00000 18 -20.2610 2.00000 19 -19.8089 2.00000 20 -19.8019 2.00000 21 -19.7866 2.00000 22 -19.7752 2.00000 23 -19.7713 2.00000 24 -19.7660 2.00000 25 -19.7485 2.00000 26 -19.7258 2.00000 27 -19.6749 2.00000 28 -19.6725 2.00000 29 -19.6236 2.00000 30 -19.6208 2.00000 31 -19.5561 2.00000 32 -19.5498 2.00000 33 -19.4928 2.00000 34 -19.4744 2.00000 35 -19.4619 2.00000 36 -19.4136 2.00000 37 -19.2860 2.00000 38 -19.2531 2.00000 39 -19.2166 2.00000 40 -19.2041 2.00000 41 -19.1956 2.00000 42 -19.1900 2.00000 43 -19.1551 2.00000 44 -19.1457 2.00000 45 -19.1385 2.00000 46 -19.1175 2.00000 47 -19.0996 2.00000 48 -19.0913 2.00000 49 -19.0410 2.00000 50 -19.0320 2.00000 51 -19.0299 2.00000 52 -18.9623 2.00000 53 -18.9430 2.00000 54 -18.9143 2.00000 55 -18.9116 2.00000 56 -18.8931 2.00000 57 -18.8717 2.00000 58 -18.8670 2.00000 59 -18.8431 2.00000 60 -18.8263 2.00000 61 -18.7848 2.00000 62 -18.7705 2.00000 63 -13.4959 2.00000 64 -13.4942 2.00000 65 -13.0603 2.00000 66 -13.0597 2.00000 67 -12.9395 2.00000 68 -12.9373 2.00000 69 -12.8076 2.00000 70 -12.8053 2.00000 71 -11.6118 2.00000 72 -11.6115 2.00000 73 -11.5817 2.00000 74 -11.5797 2.00000 75 -11.5586 2.00000 76 -11.5585 2.00000 77 -11.3571 2.00000 78 -11.3568 2.00000 79 -11.3130 2.00000 80 -11.3095 2.00000 81 -11.3004 2.00000 82 -11.2993 2.00000 83 -11.1792 2.00000 84 -11.1711 2.00000 85 -11.1418 2.00000 86 -11.1343 2.00000 87 -11.1102 2.00000 88 -11.1077 2.00000 89 -11.0904 2.00000 90 -11.0886 2.00000 91 -11.0869 2.00000 92 -11.0862 2.00000 93 -11.0730 2.00000 94 -11.0729 2.00000 95 -9.4813 2.00000 96 -9.2986 2.00000 97 -9.2649 2.00000 98 -9.1608 2.00000 99 -9.0813 2.00000 100 -8.8731 2.00000 101 -8.8484 2.00000 102 -8.6973 2.00000 103 -8.1586 2.00000 104 -8.1052 2.00000 105 -7.7953 2.00000 106 -7.7426 2.00000 107 -7.6811 2.00000 108 -7.6542 2.00000 109 -7.6524 2.00000 110 -7.6271 2.00000 111 -7.6232 2.00000 112 -7.5557 2.00000 113 -7.5345 2.00000 114 -7.5078 2.00000 115 -7.5038 2.00000 116 -7.4980 2.00000 117 -7.4613 2.00000 118 -7.4374 2.00000 119 -7.3825 2.00000 120 -7.3560 2.00000 121 -7.2417 2.00000 122 -7.1977 2.00000 123 -7.0942 2.00000 124 -7.0195 2.00000 125 -6.9936 2.00000 126 -6.9613 2.00000 127 -6.9342 2.00000 128 -6.8806 2.00000 129 -6.8144 2.00000 130 -6.7406 2.00000 131 -6.6303 2.00000 132 -6.6303 2.00000 133 -6.6198 2.00000 134 -6.6047 2.00000 135 -6.5262 2.00000 136 -6.4964 2.00000 137 -6.4282 2.00000 138 -6.3960 2.00000 139 -6.3638 2.00000 140 -6.2598 2.00000 141 -6.2366 2.00000 142 -6.1991 2.00000 143 -6.1110 2.00000 144 -6.1018 2.00000 145 -5.9845 2.00000 146 -5.9600 2.00000 147 -5.7734 2.00000 148 -5.7278 2.00000 149 -5.3650 2.00000 150 -5.3011 2.00000 151 -5.2936 2.00000 152 -5.2431 2.00000 153 -5.2290 2.00000 154 -5.1909 2.00000 155 -4.9452 2.00000 156 -4.8575 2.00000 157 -4.8443 2.00000 158 -4.6737 2.00000 159 -4.6606 2.00000 160 -4.6123 2.00000 161 -4.5499 2.00000 162 -4.4215 2.00000 163 -4.4170 2.00000 164 -4.3980 2.00000 165 -4.2684 2.00000 166 -4.2620 2.00000 167 -4.0687 2.00000 168 -4.0521 2.00000 169 -3.7798 2.00000 170 -3.6641 2.00000 171 -3.6565 2.00000 172 -3.6515 2.00000 173 -3.5565 2.00000 174 -3.5278 2.00000 175 -3.5154 2.00000 176 -3.4900 2.00000 177 -3.4731 2.00000 178 -3.4488 2.00000 179 -3.4175 2.00000 180 -3.3951 2.00000 181 -3.3720 2.00000 182 -3.3251 2.00000 183 -3.2893 2.00000 184 -3.2545 2.00000 185 -3.2507 2.00000 186 -3.2411 2.00000 187 -3.1985 2.00000 188 -3.1603 2.00000 189 -3.1111 2.00000 190 -3.0930 2.00000 191 -3.0434 2.00000 192 -3.0367 2.00000 193 -2.9882 2.00000 194 -2.9700 2.00000 195 -2.9508 2.00000 196 -2.8759 2.00000 197 -2.8730 2.00000 198 -2.8474 2.00000 199 -2.8138 2.00000 200 -2.7814 2.00000 201 -2.7456 2.00000 202 -2.6898 2.00000 203 -2.6151 2.00000 204 -2.5908 2.00000 205 -2.5847 2.00000 206 -2.5764 2.00000 207 -2.5417 2.00000 208 -2.5099 2.00000 209 -2.4318 2.00000 210 -2.3890 2.00000 211 -2.3708 2.00000 212 -2.3116 2.00000 213 -2.3107 2.00000 214 -2.2522 2.00000 215 -2.1548 2.00000 216 -2.1213 2.00000 217 -2.0681 2.00000 218 -2.0372 2.00000 219 -2.0309 2.00000 220 -1.9417 2.00000 221 -1.8811 2.00000 222 -1.8811 2.00000 223 -1.8071 2.00000 224 -1.8048 2.00000 225 -1.7971 2.00000 226 -1.7895 2.00000 227 -1.7597 2.00000 228 -1.7286 2.00000 229 -1.6805 2.00000 230 -1.6444 2.00000 231 -1.6202 2.00000 232 -1.5924 2.00000 233 -1.5656 2.00000 234 -1.5387 2.00000 235 -1.5005 2.00000 236 -1.4857 2.00000 237 -1.3626 2.00000 238 -1.3559 2.00000 239 -1.3441 2.00000 240 -1.3177 2.00000 241 -1.2516 2.00000 242 -1.2459 2.00000 243 -1.2458 2.00000 244 -1.2420 2.00000 245 -1.2184 2.00000 246 -1.1602 2.00000 247 -1.1582 2.00000 248 -1.1461 2.00000 249 -1.1196 2.00000 250 -1.0913 2.00000 251 -1.0877 2.00000 252 -1.0218 2.00000 253 -1.0086 2.00000 254 -0.9993 2.00000 255 -0.9924 2.00000 256 -0.9651 2.00000 257 -0.9650 2.00000 258 -0.9500 2.00000 259 -0.9181 2.00000 260 -0.9058 2.00000 261 -0.9038 2.00000 262 -0.8867 2.00000 263 -0.8673 2.00000 264 -0.8407 2.00000 265 -0.8342 2.00000 266 -0.8308 2.00000 267 -0.8282 2.00000 268 -0.7959 2.00000 269 -0.7876 2.00000 270 -0.7643 2.00000 271 -0.7256 2.00000 272 -0.7046 2.00000 273 -0.6978 2.00000 274 -0.6723 2.00000 275 -0.5928 2.00000 276 -0.5809 2.00000 277 -0.5730 2.00000 278 -0.5635 2.00000 279 -0.4382 2.00000 280 -0.4129 2.00000 281 4.6127 0.00000 282 5.7548 0.00000 283 5.8821 0.00000 284 6.3197 0.00000 285 6.4992 0.00000 286 6.5378 0.00000 287 6.5448 0.00000 288 6.7076 0.00000 289 6.7618 0.00000 290 6.8138 0.00000 291 7.0304 0.00000 292 7.0728 0.00000 293 7.0788 0.00000 294 7.1549 0.00000 295 7.2557 0.00000 296 7.2671 0.00000 297 7.3540 0.00000 298 7.4200 0.00000 299 7.4395 0.00000 300 7.5524 0.00000 301 7.6719 0.00000 302 7.7028 0.00000 303 7.7132 0.00000 304 7.7139 0.00000 305 7.8116 0.00000 306 7.8194 0.00000 307 7.8534 0.00000 308 7.8597 0.00000 309 7.8930 0.00000 310 7.9863 0.00000 311 7.9963 0.00000 312 7.9963 0.00000 313 8.0319 0.00000 314 8.0918 0.00000 315 8.1283 0.00000 316 8.1678 0.00000 317 8.1886 0.00000 318 8.1961 0.00000 319 8.2129 0.00000 320 8.2571 0.00000 321 8.2631 0.00000 322 8.2656 0.00000 323 8.3108 0.00000 324 8.3559 0.00000 325 8.4226 0.00000 326 8.4403 0.00000 327 8.5428 0.00000 328 8.5534 0.00000 329 8.5577 0.00000 330 8.6172 0.00000 331 8.6442 0.00000 332 8.6575 0.00000 333 8.6775 0.00000 334 8.6899 0.00000 335 8.7516 0.00000 336 8.7719 0.00000 337 8.7730 0.00000 338 8.7952 0.00000 339 8.8132 0.00000 340 8.8284 0.00000 341 8.8971 0.00000 342 8.8976 0.00000 343 8.9004 0.00000 344 9.0205 0.00000 345 9.0317 0.00000 346 9.0462 0.00000 347 9.0601 0.00000 348 9.0683 0.00000 349 9.0975 0.00000 350 9.1700 0.00000 351 9.1859 0.00000 352 9.2389 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0856 2.00000 2 -28.0856 2.00000 3 -27.8157 2.00000 4 -27.8157 2.00000 5 -27.5926 2.00000 6 -27.5926 2.00000 7 -27.5863 2.00000 8 -27.5863 2.00000 9 -23.4674 2.00000 10 -23.4595 2.00000 11 -23.4020 2.00000 12 -23.3973 2.00000 13 -23.1454 2.00000 14 -23.1357 2.00000 15 -23.0781 2.00000 16 -23.0724 2.00000 17 -20.2761 2.00000 18 -20.2610 2.00000 19 -19.8116 2.00000 20 -19.7919 2.00000 21 -19.7890 2.00000 22 -19.7818 2.00000 23 -19.7745 2.00000 24 -19.7582 2.00000 25 -19.7502 2.00000 26 -19.7265 2.00000 27 -19.6736 2.00000 28 -19.6734 2.00000 29 -19.6234 2.00000 30 -19.6229 2.00000 31 -19.5529 2.00000 32 -19.5524 2.00000 33 -19.4926 2.00000 34 -19.4756 2.00000 35 -19.4607 2.00000 36 -19.4138 2.00000 37 -19.2807 2.00000 38 -19.2588 2.00000 39 -19.2184 2.00000 40 -19.1989 2.00000 41 -19.1942 2.00000 42 -19.1942 2.00000 43 -19.1560 2.00000 44 -19.1447 2.00000 45 -19.1390 2.00000 46 -19.1160 2.00000 47 -19.1022 2.00000 48 -19.0896 2.00000 49 -19.0370 2.00000 50 -19.0348 2.00000 51 -19.0306 2.00000 52 -18.9629 2.00000 53 -18.9434 2.00000 54 -18.9136 2.00000 55 -18.9125 2.00000 56 -18.8927 2.00000 57 -18.8703 2.00000 58 -18.8683 2.00000 59 -18.8421 2.00000 60 -18.8269 2.00000 61 -18.7854 2.00000 62 -18.7701 2.00000 63 -13.4951 2.00000 64 -13.4949 2.00000 65 -13.0602 2.00000 66 -13.0597 2.00000 67 -12.9387 2.00000 68 -12.9381 2.00000 69 -12.8066 2.00000 70 -12.8061 2.00000 71 -11.6120 2.00000 72 -11.6115 2.00000 73 -11.5811 2.00000 74 -11.5803 2.00000 75 -11.5586 2.00000 76 -11.5585 2.00000 77 -11.3569 2.00000 78 -11.3569 2.00000 79 -11.3120 2.00000 80 -11.3110 2.00000 81 -11.3002 2.00000 82 -11.2995 2.00000 83 -11.1755 2.00000 84 -11.1753 2.00000 85 -11.1377 2.00000 86 -11.1376 2.00000 87 -11.1089 2.00000 88 -11.1089 2.00000 89 -11.0898 2.00000 90 -11.0893 2.00000 91 -11.0867 2.00000 92 -11.0864 2.00000 93 -11.0731 2.00000 94 -11.0730 2.00000 95 -9.4574 2.00000 96 -9.3634 2.00000 97 -9.2409 2.00000 98 -9.1354 2.00000 99 -9.0601 2.00000 100 -8.9206 2.00000 101 -8.8279 2.00000 102 -8.7040 2.00000 103 -8.1582 2.00000 104 -8.1060 2.00000 105 -7.7874 2.00000 106 -7.7545 2.00000 107 -7.6736 2.00000 108 -7.6692 2.00000 109 -7.6563 2.00000 110 -7.6291 2.00000 111 -7.5878 2.00000 112 -7.5788 2.00000 113 -7.5235 2.00000 114 -7.5223 2.00000 115 -7.4880 2.00000 116 -7.4861 2.00000 117 -7.4339 2.00000 118 -7.4268 2.00000 119 -7.3939 2.00000 120 -7.3822 2.00000 121 -7.1932 2.00000 122 -7.1679 2.00000 123 -7.1313 2.00000 124 -7.0930 2.00000 125 -7.0365 2.00000 126 -6.9955 2.00000 127 -6.9235 2.00000 128 -6.8674 2.00000 129 -6.7322 2.00000 130 -6.7158 2.00000 131 -6.6896 2.00000 132 -6.6517 2.00000 133 -6.5942 2.00000 134 -6.5432 2.00000 135 -6.5223 2.00000 136 -6.4994 2.00000 137 -6.4591 2.00000 138 -6.4247 2.00000 139 -6.3430 2.00000 140 -6.2795 2.00000 141 -6.2258 2.00000 142 -6.2007 2.00000 143 -6.1054 2.00000 144 -6.1035 2.00000 145 -5.9891 2.00000 146 -5.9532 2.00000 147 -5.7675 2.00000 148 -5.7349 2.00000 149 -5.3489 2.00000 150 -5.3149 2.00000 151 -5.2881 2.00000 152 -5.2401 2.00000 153 -5.2388 2.00000 154 -5.2039 2.00000 155 -4.9047 2.00000 156 -4.8947 2.00000 157 -4.7824 2.00000 158 -4.7369 2.00000 159 -4.6453 2.00000 160 -4.6267 2.00000 161 -4.5009 2.00000 162 -4.4457 2.00000 163 -4.4181 2.00000 164 -4.4070 2.00000 165 -4.2753 2.00000 166 -4.2624 2.00000 167 -4.0755 2.00000 168 -4.0455 2.00000 169 -3.7971 2.00000 170 -3.6781 2.00000 171 -3.6348 2.00000 172 -3.6336 2.00000 173 -3.5584 2.00000 174 -3.5380 2.00000 175 -3.5116 2.00000 176 -3.5035 2.00000 177 -3.4799 2.00000 178 -3.4632 2.00000 179 -3.4289 2.00000 180 -3.4113 2.00000 181 -3.3550 2.00000 182 -3.3269 2.00000 183 -3.2674 2.00000 184 -3.2637 2.00000 185 -3.2286 2.00000 186 -3.2164 2.00000 187 -3.1974 2.00000 188 -3.1502 2.00000 189 -3.1229 2.00000 190 -3.1059 2.00000 191 -3.0513 2.00000 192 -3.0023 2.00000 193 -2.9889 2.00000 194 -2.9537 2.00000 195 -2.9511 2.00000 196 -2.9293 2.00000 197 -2.8716 2.00000 198 -2.8661 2.00000 199 -2.8252 2.00000 200 -2.7585 2.00000 201 -2.7172 2.00000 202 -2.6920 2.00000 203 -2.6012 2.00000 204 -2.5943 2.00000 205 -2.5854 2.00000 206 -2.5749 2.00000 207 -2.5306 2.00000 208 -2.5177 2.00000 209 -2.4306 2.00000 210 -2.4031 2.00000 211 -2.3431 2.00000 212 -2.3399 2.00000 213 -2.2797 2.00000 214 -2.2697 2.00000 215 -2.1464 2.00000 216 -2.1115 2.00000 217 -2.0771 2.00000 218 -2.0635 2.00000 219 -2.0185 2.00000 220 -1.9670 2.00000 221 -1.9028 2.00000 222 -1.8915 2.00000 223 -1.8228 2.00000 224 -1.8066 2.00000 225 -1.7652 2.00000 226 -1.7514 2.00000 227 -1.7469 2.00000 228 -1.7000 2.00000 229 -1.6918 2.00000 230 -1.6666 2.00000 231 -1.6435 2.00000 232 -1.5793 2.00000 233 -1.5602 2.00000 234 -1.5307 2.00000 235 -1.5042 2.00000 236 -1.4807 2.00000 237 -1.3724 2.00000 238 -1.3392 2.00000 239 -1.3309 2.00000 240 -1.3111 2.00000 241 -1.2735 2.00000 242 -1.2588 2.00000 243 -1.2577 2.00000 244 -1.2480 2.00000 245 -1.2108 2.00000 246 -1.1635 2.00000 247 -1.1588 2.00000 248 -1.1407 2.00000 249 -1.1069 2.00000 250 -1.0928 2.00000 251 -1.0663 2.00000 252 -1.0539 2.00000 253 -1.0366 2.00000 254 -1.0265 2.00000 255 -0.9738 2.00000 256 -0.9631 2.00000 257 -0.9560 2.00000 258 -0.9365 2.00000 259 -0.9286 2.00000 260 -0.9077 2.00000 261 -0.8852 2.00000 262 -0.8785 2.00000 263 -0.8533 2.00000 264 -0.8491 2.00000 265 -0.8333 2.00000 266 -0.8214 2.00000 267 -0.8082 2.00000 268 -0.8037 2.00000 269 -0.7767 2.00000 270 -0.7639 2.00000 271 -0.7490 2.00000 272 -0.7416 2.00000 273 -0.6939 2.00000 274 -0.6700 2.00000 275 -0.6253 2.00000 276 -0.5759 2.00000 277 -0.5676 2.00000 278 -0.5201 2.00000 279 -0.4439 2.00000 280 -0.4293 2.00000 281 4.9266 0.00000 282 5.1787 0.00000 283 6.0417 0.00000 284 6.1976 0.00000 285 6.4306 0.00000 286 6.5869 0.00000 287 6.5987 0.00000 288 6.6589 0.00000 289 6.8627 0.00000 290 6.8983 0.00000 291 7.0671 0.00000 292 7.0890 0.00000 293 7.2152 0.00000 294 7.2486 0.00000 295 7.2733 0.00000 296 7.3287 0.00000 297 7.3643 0.00000 298 7.4530 0.00000 299 7.4598 0.00000 300 7.5202 0.00000 301 7.6259 0.00000 302 7.6564 0.00000 303 7.6746 0.00000 304 7.7074 0.00000 305 7.7422 0.00000 306 7.7794 0.00000 307 7.8590 0.00000 308 7.8807 0.00000 309 7.9147 0.00000 310 7.9647 0.00000 311 7.9669 0.00000 312 7.9979 0.00000 313 8.0115 0.00000 314 8.0771 0.00000 315 8.0828 0.00000 316 8.1503 0.00000 317 8.1529 0.00000 318 8.1648 0.00000 319 8.2290 0.00000 320 8.2350 0.00000 321 8.2966 0.00000 322 8.2997 0.00000 323 8.3864 0.00000 324 8.3936 0.00000 325 8.4070 0.00000 326 8.4429 0.00000 327 8.4673 0.00000 328 8.4887 0.00000 329 8.5408 0.00000 330 8.5526 0.00000 331 8.5697 0.00000 332 8.6323 0.00000 333 8.6650 0.00000 334 8.6667 0.00000 335 8.7399 0.00000 336 8.7440 0.00000 337 8.7710 0.00000 338 8.8091 0.00000 339 8.8647 0.00000 340 8.8908 0.00000 341 8.9267 0.00000 342 8.9272 0.00000 343 8.9855 0.00000 344 8.9873 0.00000 345 9.0018 0.00000 346 9.0090 0.00000 347 9.0850 0.00000 348 9.1376 0.00000 349 9.1494 0.00000 350 9.1757 0.00000 351 9.1919 0.00000 352 9.2136 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0856 2.00000 2 -28.0856 2.00000 3 -27.8157 2.00000 4 -27.8157 2.00000 5 -27.5927 2.00000 6 -27.5926 2.00000 7 -27.5863 2.00000 8 -27.5862 2.00000 9 -23.4665 2.00000 10 -23.4604 2.00000 11 -23.4029 2.00000 12 -23.3965 2.00000 13 -23.1459 2.00000 14 -23.1352 2.00000 15 -23.0777 2.00000 16 -23.0730 2.00000 17 -20.2762 2.00000 18 -20.2610 2.00000 19 -19.8102 2.00000 20 -19.7882 2.00000 21 -19.7839 2.00000 22 -19.7830 2.00000 23 -19.7792 2.00000 24 -19.7650 2.00000 25 -19.7519 2.00000 26 -19.7218 2.00000 27 -19.6738 2.00000 28 -19.6732 2.00000 29 -19.6284 2.00000 30 -19.6197 2.00000 31 -19.5532 2.00000 32 -19.5520 2.00000 33 -19.4924 2.00000 34 -19.4770 2.00000 35 -19.4600 2.00000 36 -19.4133 2.00000 37 -19.2753 2.00000 38 -19.2627 2.00000 39 -19.2224 2.00000 40 -19.1983 2.00000 41 -19.1971 2.00000 42 -19.1900 2.00000 43 -19.1525 2.00000 44 -19.1483 2.00000 45 -19.1346 2.00000 46 -19.1230 2.00000 47 -19.1065 2.00000 48 -19.0802 2.00000 49 -19.0399 2.00000 50 -19.0330 2.00000 51 -19.0310 2.00000 52 -18.9638 2.00000 53 -18.9434 2.00000 54 -18.9145 2.00000 55 -18.9116 2.00000 56 -18.8923 2.00000 57 -18.8698 2.00000 58 -18.8692 2.00000 59 -18.8412 2.00000 60 -18.8276 2.00000 61 -18.7861 2.00000 62 -18.7696 2.00000 63 -13.4956 2.00000 64 -13.4944 2.00000 65 -13.0608 2.00000 66 -13.0591 2.00000 67 -12.9389 2.00000 68 -12.9378 2.00000 69 -12.8079 2.00000 70 -12.8047 2.00000 71 -11.6122 2.00000 72 -11.6114 2.00000 73 -11.5808 2.00000 74 -11.5805 2.00000 75 -11.5587 2.00000 76 -11.5583 2.00000 77 -11.3571 2.00000 78 -11.3568 2.00000 79 -11.3121 2.00000 80 -11.3109 2.00000 81 -11.3003 2.00000 82 -11.2999 2.00000 83 -11.1795 2.00000 84 -11.1704 2.00000 85 -11.1412 2.00000 86 -11.1356 2.00000 87 -11.1105 2.00000 88 -11.1073 2.00000 89 -11.0909 2.00000 90 -11.0878 2.00000 91 -11.0870 2.00000 92 -11.0863 2.00000 93 -11.0731 2.00000 94 -11.0730 2.00000 95 -9.4839 2.00000 96 -9.2872 2.00000 97 -9.2493 2.00000 98 -9.1328 2.00000 99 -9.1056 2.00000 100 -8.9116 2.00000 101 -8.8912 2.00000 102 -8.6397 2.00000 103 -8.1578 2.00000 104 -8.1101 2.00000 105 -7.7798 2.00000 106 -7.7599 2.00000 107 -7.6840 2.00000 108 -7.6830 2.00000 109 -7.6537 2.00000 110 -7.6243 2.00000 111 -7.6169 2.00000 112 -7.5507 2.00000 113 -7.5217 2.00000 114 -7.4980 2.00000 115 -7.4853 2.00000 116 -7.4784 2.00000 117 -7.4710 2.00000 118 -7.3944 2.00000 119 -7.3895 2.00000 120 -7.3894 2.00000 121 -7.2309 2.00000 122 -7.1797 2.00000 123 -7.1339 2.00000 124 -7.0573 2.00000 125 -7.0280 2.00000 126 -6.9758 2.00000 127 -6.9352 2.00000 128 -6.8403 2.00000 129 -6.8344 2.00000 130 -6.7510 2.00000 131 -6.6178 2.00000 132 -6.6101 2.00000 133 -6.5962 2.00000 134 -6.5438 2.00000 135 -6.5156 2.00000 136 -6.5041 2.00000 137 -6.4634 2.00000 138 -6.4414 2.00000 139 -6.3580 2.00000 140 -6.2664 2.00000 141 -6.2275 2.00000 142 -6.1934 2.00000 143 -6.1132 2.00000 144 -6.0999 2.00000 145 -5.9965 2.00000 146 -5.9438 2.00000 147 -5.7615 2.00000 148 -5.7417 2.00000 149 -5.3607 2.00000 150 -5.3004 2.00000 151 -5.2772 2.00000 152 -5.2705 2.00000 153 -5.2153 2.00000 154 -5.2079 2.00000 155 -4.9298 2.00000 156 -4.8739 2.00000 157 -4.7716 2.00000 158 -4.7114 2.00000 159 -4.6896 2.00000 160 -4.6079 2.00000 161 -4.4991 2.00000 162 -4.4791 2.00000 163 -4.4192 2.00000 164 -4.3830 2.00000 165 -4.2808 2.00000 166 -4.2659 2.00000 167 -4.0745 2.00000 168 -4.0442 2.00000 169 -3.8107 2.00000 170 -3.6523 2.00000 171 -3.6483 2.00000 172 -3.6443 2.00000 173 -3.5539 2.00000 174 -3.5315 2.00000 175 -3.5143 2.00000 176 -3.5137 2.00000 177 -3.4772 2.00000 178 -3.4346 2.00000 179 -3.4303 2.00000 180 -3.4258 2.00000 181 -3.3787 2.00000 182 -3.3141 2.00000 183 -3.2712 2.00000 184 -3.2624 2.00000 185 -3.2272 2.00000 186 -3.2178 2.00000 187 -3.1664 2.00000 188 -3.1605 2.00000 189 -3.1569 2.00000 190 -3.0902 2.00000 191 -3.0400 2.00000 192 -3.0392 2.00000 193 -2.9738 2.00000 194 -2.9624 2.00000 195 -2.9276 2.00000 196 -2.9119 2.00000 197 -2.8985 2.00000 198 -2.8587 2.00000 199 -2.7804 2.00000 200 -2.7490 2.00000 201 -2.7348 2.00000 202 -2.6742 2.00000 203 -2.6055 2.00000 204 -2.5985 2.00000 205 -2.5886 2.00000 206 -2.5839 2.00000 207 -2.5583 2.00000 208 -2.4913 2.00000 209 -2.4257 2.00000 210 -2.4126 2.00000 211 -2.3891 2.00000 212 -2.2999 2.00000 213 -2.2777 2.00000 214 -2.2595 2.00000 215 -2.1653 2.00000 216 -2.1022 2.00000 217 -2.0599 2.00000 218 -2.0527 2.00000 219 -2.0522 2.00000 220 -1.9690 2.00000 221 -1.8859 2.00000 222 -1.8574 2.00000 223 -1.8321 2.00000 224 -1.8019 2.00000 225 -1.7991 2.00000 226 -1.7636 2.00000 227 -1.7578 2.00000 228 -1.7342 2.00000 229 -1.6779 2.00000 230 -1.6550 2.00000 231 -1.6356 2.00000 232 -1.5659 2.00000 233 -1.5625 2.00000 234 -1.5313 2.00000 235 -1.5103 2.00000 236 -1.4732 2.00000 237 -1.3747 2.00000 238 -1.3399 2.00000 239 -1.3277 2.00000 240 -1.3104 2.00000 241 -1.3090 2.00000 242 -1.2461 2.00000 243 -1.2437 2.00000 244 -1.2414 2.00000 245 -1.2343 2.00000 246 -1.1690 2.00000 247 -1.1567 2.00000 248 -1.1314 2.00000 249 -1.1134 2.00000 250 -1.0677 2.00000 251 -1.0675 2.00000 252 -1.0507 2.00000 253 -1.0151 2.00000 254 -1.0105 2.00000 255 -0.9908 2.00000 256 -0.9807 2.00000 257 -0.9655 2.00000 258 -0.9475 2.00000 259 -0.9064 2.00000 260 -0.8970 2.00000 261 -0.8910 2.00000 262 -0.8743 2.00000 263 -0.8734 2.00000 264 -0.8682 2.00000 265 -0.8393 2.00000 266 -0.8307 2.00000 267 -0.8055 2.00000 268 -0.7914 2.00000 269 -0.7798 2.00000 270 -0.7517 2.00000 271 -0.7442 2.00000 272 -0.7322 2.00000 273 -0.7065 2.00000 274 -0.6692 2.00000 275 -0.6203 2.00000 276 -0.5907 2.00000 277 -0.5646 2.00000 278 -0.5312 2.00000 279 -0.4349 2.00000 280 -0.4215 2.00000 281 5.1064 0.00000 282 5.3336 0.00000 283 5.4668 0.00000 284 6.0845 0.00000 285 6.4069 0.00000 286 6.5781 0.00000 287 6.7445 0.00000 288 6.8779 0.00000 289 6.8989 0.00000 290 6.9256 0.00000 291 7.0770 0.00000 292 7.1141 0.00000 293 7.2825 0.00000 294 7.3056 0.00000 295 7.3063 0.00000 296 7.3438 0.00000 297 7.3640 0.00000 298 7.4614 0.00000 299 7.4653 0.00000 300 7.4846 0.00000 301 7.5251 0.00000 302 7.6398 0.00000 303 7.6792 0.00000 304 7.7284 0.00000 305 7.7806 0.00000 306 7.8260 0.00000 307 7.8287 0.00000 308 7.8762 0.00000 309 7.9265 0.00000 310 7.9288 0.00000 311 7.9648 0.00000 312 7.9947 0.00000 313 8.0025 0.00000 314 8.0187 0.00000 315 8.1033 0.00000 316 8.1189 0.00000 317 8.1621 0.00000 318 8.2072 0.00000 319 8.2156 0.00000 320 8.2472 0.00000 321 8.2827 0.00000 322 8.2981 0.00000 323 8.3691 0.00000 324 8.3818 0.00000 325 8.4148 0.00000 326 8.4226 0.00000 327 8.4603 0.00000 328 8.5502 0.00000 329 8.5627 0.00000 330 8.5680 0.00000 331 8.5900 0.00000 332 8.6096 0.00000 333 8.6475 0.00000 334 8.6602 0.00000 335 8.7056 0.00000 336 8.7097 0.00000 337 8.7785 0.00000 338 8.7926 0.00000 339 8.8234 0.00000 340 8.8348 0.00000 341 8.8363 0.00000 342 8.8505 0.00000 343 8.9351 0.00000 344 8.9429 0.00000 345 8.9833 0.00000 346 9.0157 0.00000 347 9.0255 0.00000 348 9.1646 0.00000 349 9.1878 0.00000 350 9.2062 0.00000 351 9.2074 0.00000 352 9.2317 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0856 2.00000 2 -28.0856 2.00000 3 -27.8157 2.00000 4 -27.8157 2.00000 5 -27.5927 2.00000 6 -27.5926 2.00000 7 -27.5863 2.00000 8 -27.5862 2.00000 9 -23.4679 2.00000 10 -23.4584 2.00000 11 -23.4010 2.00000 12 -23.3981 2.00000 13 -23.1452 2.00000 14 -23.1364 2.00000 15 -23.0788 2.00000 16 -23.0720 2.00000 17 -20.2689 2.00000 18 -20.2684 2.00000 19 -19.8250 2.00000 20 -19.8063 2.00000 21 -19.7881 2.00000 22 -19.7710 2.00000 23 -19.7684 2.00000 24 -19.7560 2.00000 25 -19.7503 2.00000 26 -19.7135 2.00000 27 -19.6716 2.00000 28 -19.6704 2.00000 29 -19.6270 2.00000 30 -19.6211 2.00000 31 -19.5545 2.00000 32 -19.5499 2.00000 33 -19.4983 2.00000 34 -19.4744 2.00000 35 -19.4734 2.00000 36 -19.4019 2.00000 37 -19.2821 2.00000 38 -19.2506 2.00000 39 -19.2163 2.00000 40 -19.2046 2.00000 41 -19.1950 2.00000 42 -19.1907 2.00000 43 -19.1542 2.00000 44 -19.1461 2.00000 45 -19.1409 2.00000 46 -19.1032 2.00000 47 -19.0967 2.00000 48 -19.0842 2.00000 49 -19.0687 2.00000 50 -19.0383 2.00000 51 -19.0176 2.00000 52 -18.9647 2.00000 53 -18.9456 2.00000 54 -18.9149 2.00000 55 -18.9125 2.00000 56 -18.8934 2.00000 57 -18.8715 2.00000 58 -18.8692 2.00000 59 -18.8434 2.00000 60 -18.8255 2.00000 61 -18.7845 2.00000 62 -18.7701 2.00000 63 -13.4988 2.00000 64 -13.4978 2.00000 65 -13.0545 2.00000 66 -13.0536 2.00000 67 -12.9397 2.00000 68 -12.9370 2.00000 69 -12.8082 2.00000 70 -12.8041 2.00000 71 -11.6126 2.00000 72 -11.6118 2.00000 73 -11.5816 2.00000 74 -11.5802 2.00000 75 -11.5618 2.00000 76 -11.5612 2.00000 77 -11.3572 2.00000 78 -11.3569 2.00000 79 -11.3132 2.00000 80 -11.3096 2.00000 81 -11.3005 2.00000 82 -11.2992 2.00000 83 -11.1805 2.00000 84 -11.1720 2.00000 85 -11.1416 2.00000 86 -11.1340 2.00000 87 -11.1106 2.00000 88 -11.1074 2.00000 89 -11.0894 2.00000 90 -11.0886 2.00000 91 -11.0876 2.00000 92 -11.0864 2.00000 93 -11.0732 2.00000 94 -11.0719 2.00000 95 -9.4130 2.00000 96 -9.2364 2.00000 97 -9.2160 2.00000 98 -9.1989 2.00000 99 -9.0201 2.00000 100 -8.9616 2.00000 101 -8.9514 2.00000 102 -8.7618 2.00000 103 -8.1451 2.00000 104 -8.1220 2.00000 105 -7.8217 2.00000 106 -7.7688 2.00000 107 -7.6592 2.00000 108 -7.6590 2.00000 109 -7.6428 2.00000 110 -7.6415 2.00000 111 -7.5823 2.00000 112 -7.5755 2.00000 113 -7.5568 2.00000 114 -7.5069 2.00000 115 -7.5052 2.00000 116 -7.4847 2.00000 117 -7.4669 2.00000 118 -7.4219 2.00000 119 -7.4083 2.00000 120 -7.3150 2.00000 121 -7.2157 2.00000 122 -7.2121 2.00000 123 -7.1492 2.00000 124 -7.0856 2.00000 125 -6.9828 2.00000 126 -6.8981 2.00000 127 -6.8932 2.00000 128 -6.8714 2.00000 129 -6.7483 2.00000 130 -6.7064 2.00000 131 -6.7012 2.00000 132 -6.6324 2.00000 133 -6.5727 2.00000 134 -6.5727 2.00000 135 -6.5519 2.00000 136 -6.4972 2.00000 137 -6.3786 2.00000 138 -6.3554 2.00000 139 -6.3424 2.00000 140 -6.3003 2.00000 141 -6.2975 2.00000 142 -6.1790 2.00000 143 -6.1624 2.00000 144 -6.1364 2.00000 145 -5.9680 2.00000 146 -5.9645 2.00000 147 -5.7666 2.00000 148 -5.7202 2.00000 149 -5.3813 2.00000 150 -5.2889 2.00000 151 -5.2773 2.00000 152 -5.2436 2.00000 153 -5.2134 2.00000 154 -5.1631 2.00000 155 -4.9704 2.00000 156 -4.8784 2.00000 157 -4.8182 2.00000 158 -4.6836 2.00000 159 -4.6178 2.00000 160 -4.6160 2.00000 161 -4.5584 2.00000 162 -4.4511 2.00000 163 -4.4276 2.00000 164 -4.3784 2.00000 165 -4.2444 2.00000 166 -4.1994 2.00000 167 -4.1526 2.00000 168 -4.1241 2.00000 169 -3.7744 2.00000 170 -3.7469 2.00000 171 -3.7195 2.00000 172 -3.6275 2.00000 173 -3.5565 2.00000 174 -3.5497 2.00000 175 -3.4888 2.00000 176 -3.4539 2.00000 177 -3.4426 2.00000 178 -3.4164 2.00000 179 -3.3944 2.00000 180 -3.3824 2.00000 181 -3.2971 2.00000 182 -3.2905 2.00000 183 -3.2472 2.00000 184 -3.2251 2.00000 185 -3.1990 2.00000 186 -3.1859 2.00000 187 -3.1679 2.00000 188 -3.1299 2.00000 189 -3.0971 2.00000 190 -3.0947 2.00000 191 -3.0924 2.00000 192 -3.0258 2.00000 193 -2.9978 2.00000 194 -2.9843 2.00000 195 -2.9678 2.00000 196 -2.8786 2.00000 197 -2.8742 2.00000 198 -2.8713 2.00000 199 -2.8382 2.00000 200 -2.8157 2.00000 201 -2.7490 2.00000 202 -2.6810 2.00000 203 -2.6632 2.00000 204 -2.6466 2.00000 205 -2.6412 2.00000 206 -2.6111 2.00000 207 -2.5762 2.00000 208 -2.5533 2.00000 209 -2.4136 2.00000 210 -2.3960 2.00000 211 -2.3325 2.00000 212 -2.2993 2.00000 213 -2.2692 2.00000 214 -2.2515 2.00000 215 -2.2284 2.00000 216 -2.1375 2.00000 217 -2.0965 2.00000 218 -2.0424 2.00000 219 -1.9876 2.00000 220 -1.9108 2.00000 221 -1.8809 2.00000 222 -1.8208 2.00000 223 -1.8153 2.00000 224 -1.8013 2.00000 225 -1.7767 2.00000 226 -1.7708 2.00000 227 -1.7000 2.00000 228 -1.6764 2.00000 229 -1.6577 2.00000 230 -1.6419 2.00000 231 -1.6267 2.00000 232 -1.6251 2.00000 233 -1.5857 2.00000 234 -1.5852 2.00000 235 -1.5313 2.00000 236 -1.5034 2.00000 237 -1.3578 2.00000 238 -1.3475 2.00000 239 -1.3207 2.00000 240 -1.2970 2.00000 241 -1.2827 2.00000 242 -1.2541 2.00000 243 -1.2481 2.00000 244 -1.2235 2.00000 245 -1.2091 2.00000 246 -1.1684 2.00000 247 -1.1338 2.00000 248 -1.1265 2.00000 249 -1.1224 2.00000 250 -1.1094 2.00000 251 -1.0823 2.00000 252 -1.0234 2.00000 253 -1.0110 2.00000 254 -1.0030 2.00000 255 -0.9920 2.00000 256 -0.9835 2.00000 257 -0.9577 2.00000 258 -0.9463 2.00000 259 -0.9324 2.00000 260 -0.9222 2.00000 261 -0.9123 2.00000 262 -0.8914 2.00000 263 -0.8854 2.00000 264 -0.8626 2.00000 265 -0.8623 2.00000 266 -0.8247 2.00000 267 -0.8144 2.00000 268 -0.8049 2.00000 269 -0.7975 2.00000 270 -0.7936 2.00000 271 -0.7920 2.00000 272 -0.7058 2.00000 273 -0.6859 2.00000 274 -0.6590 2.00000 275 -0.5948 2.00000 276 -0.5765 2.00000 277 -0.5728 2.00000 278 -0.5611 2.00000 279 -0.4418 2.00000 280 -0.4056 2.00000 281 5.1654 0.00000 282 5.4186 0.00000 283 6.1188 0.00000 284 6.1682 0.00000 285 6.2057 0.00000 286 6.4031 0.00000 287 6.7553 0.00000 288 6.7744 0.00000 289 6.8363 0.00000 290 6.8720 0.00000 291 6.9049 0.00000 292 7.0277 0.00000 293 7.0582 0.00000 294 7.1290 0.00000 295 7.1393 0.00000 296 7.2641 0.00000 297 7.3522 0.00000 298 7.3603 0.00000 299 7.4167 0.00000 300 7.5756 0.00000 301 7.6220 0.00000 302 7.6395 0.00000 303 7.6730 0.00000 304 7.7094 0.00000 305 7.7285 0.00000 306 7.7445 0.00000 307 7.7786 0.00000 308 7.8089 0.00000 309 7.9528 0.00000 310 7.9563 0.00000 311 7.9809 0.00000 312 8.0123 0.00000 313 8.0312 0.00000 314 8.0556 0.00000 315 8.0762 0.00000 316 8.1442 0.00000 317 8.1894 0.00000 318 8.2130 0.00000 319 8.2284 0.00000 320 8.2437 0.00000 321 8.2685 0.00000 322 8.3063 0.00000 323 8.4062 0.00000 324 8.4574 0.00000 325 8.4713 0.00000 326 8.4834 0.00000 327 8.5430 0.00000 328 8.6013 0.00000 329 8.6098 0.00000 330 8.6404 0.00000 331 8.6564 0.00000 332 8.7178 0.00000 333 8.7509 0.00000 334 8.7856 0.00000 335 8.8208 0.00000 336 8.8334 0.00000 337 8.8335 0.00000 338 8.8522 0.00000 339 8.8723 0.00000 340 8.8853 0.00000 341 8.8986 0.00000 342 8.9011 0.00000 343 8.9321 0.00000 344 8.9765 0.00000 345 8.9795 0.00000 346 9.0827 0.00000 347 9.0839 0.00000 348 9.0852 0.00000 349 9.0964 0.00000 350 9.1168 0.00000 351 9.1692 0.00000 352 9.2218 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0856 2.00000 2 -28.0856 2.00000 3 -27.8157 2.00000 4 -27.8157 2.00000 5 -27.5926 2.00000 6 -27.5926 2.00000 7 -27.5863 2.00000 8 -27.5863 2.00000 9 -23.4671 2.00000 10 -23.4593 2.00000 11 -23.4019 2.00000 12 -23.3972 2.00000 13 -23.1457 2.00000 14 -23.1360 2.00000 15 -23.0783 2.00000 16 -23.0725 2.00000 17 -20.2691 2.00000 18 -20.2685 2.00000 19 -19.8293 2.00000 20 -19.7939 2.00000 21 -19.7890 2.00000 22 -19.7718 2.00000 23 -19.7717 2.00000 24 -19.7600 2.00000 25 -19.7524 2.00000 26 -19.7099 2.00000 27 -19.6725 2.00000 28 -19.6709 2.00000 29 -19.6250 2.00000 30 -19.6238 2.00000 31 -19.5524 2.00000 32 -19.5523 2.00000 33 -19.4983 2.00000 34 -19.4752 2.00000 35 -19.4726 2.00000 36 -19.4023 2.00000 37 -19.2766 2.00000 38 -19.2573 2.00000 39 -19.2182 2.00000 40 -19.1985 2.00000 41 -19.1944 2.00000 42 -19.1942 2.00000 43 -19.1541 2.00000 44 -19.1455 2.00000 45 -19.1405 2.00000 46 -19.1101 2.00000 47 -19.0966 2.00000 48 -19.0783 2.00000 49 -19.0572 2.00000 50 -19.0486 2.00000 51 -19.0223 2.00000 52 -18.9619 2.00000 53 -18.9454 2.00000 54 -18.9153 2.00000 55 -18.9126 2.00000 56 -18.8931 2.00000 57 -18.8715 2.00000 58 -18.8694 2.00000 59 -18.8423 2.00000 60 -18.8267 2.00000 61 -18.7850 2.00000 62 -18.7698 2.00000 63 -13.4983 2.00000 64 -13.4982 2.00000 65 -13.0543 2.00000 66 -13.0538 2.00000 67 -12.9386 2.00000 68 -12.9381 2.00000 69 -12.8061 2.00000 70 -12.8059 2.00000 71 -11.6125 2.00000 72 -11.6120 2.00000 73 -11.5813 2.00000 74 -11.5805 2.00000 75 -11.5616 2.00000 76 -11.5614 2.00000 77 -11.3571 2.00000 78 -11.3570 2.00000 79 -11.3122 2.00000 80 -11.3112 2.00000 81 -11.3002 2.00000 82 -11.2995 2.00000 83 -11.1767 2.00000 84 -11.1764 2.00000 85 -11.1376 2.00000 86 -11.1376 2.00000 87 -11.1090 2.00000 88 -11.1088 2.00000 89 -11.0893 2.00000 90 -11.0888 2.00000 91 -11.0872 2.00000 92 -11.0869 2.00000 93 -11.0725 2.00000 94 -11.0725 2.00000 95 -9.4150 2.00000 96 -9.2216 2.00000 97 -9.2147 2.00000 98 -9.2024 2.00000 99 -9.0246 2.00000 100 -8.9701 2.00000 101 -8.9537 2.00000 102 -8.7567 2.00000 103 -8.1449 2.00000 104 -8.1222 2.00000 105 -7.8294 2.00000 106 -7.7505 2.00000 107 -7.6659 2.00000 108 -7.6556 2.00000 109 -7.6415 2.00000 110 -7.6392 2.00000 111 -7.6244 2.00000 112 -7.5814 2.00000 113 -7.5426 2.00000 114 -7.5106 2.00000 115 -7.4982 2.00000 116 -7.4703 2.00000 117 -7.4617 2.00000 118 -7.4337 2.00000 119 -7.3769 2.00000 120 -7.3179 2.00000 121 -7.2175 2.00000 122 -7.2040 2.00000 123 -7.1664 2.00000 124 -7.0938 2.00000 125 -6.9980 2.00000 126 -6.9027 2.00000 127 -6.8786 2.00000 128 -6.8638 2.00000 129 -6.7437 2.00000 130 -6.7203 2.00000 131 -6.7013 2.00000 132 -6.6403 2.00000 133 -6.5653 2.00000 134 -6.5550 2.00000 135 -6.5536 2.00000 136 -6.5214 2.00000 137 -6.3659 2.00000 138 -6.3628 2.00000 139 -6.3204 2.00000 140 -6.3130 2.00000 141 -6.2903 2.00000 142 -6.1666 2.00000 143 -6.1636 2.00000 144 -6.1559 2.00000 145 -5.9781 2.00000 146 -5.9510 2.00000 147 -5.7575 2.00000 148 -5.7319 2.00000 149 -5.3490 2.00000 150 -5.2951 2.00000 151 -5.2885 2.00000 152 -5.2250 2.00000 153 -5.2247 2.00000 154 -5.1946 2.00000 155 -4.9298 2.00000 156 -4.9291 2.00000 157 -4.7679 2.00000 158 -4.7231 2.00000 159 -4.6319 2.00000 160 -4.6116 2.00000 161 -4.5071 2.00000 162 -4.4607 2.00000 163 -4.4270 2.00000 164 -4.4069 2.00000 165 -4.2408 2.00000 166 -4.2083 2.00000 167 -4.1651 2.00000 168 -4.1166 2.00000 169 -3.7748 2.00000 170 -3.7519 2.00000 171 -3.7100 2.00000 172 -3.6243 2.00000 173 -3.5718 2.00000 174 -3.5363 2.00000 175 -3.5049 2.00000 176 -3.4387 2.00000 177 -3.4283 2.00000 178 -3.4214 2.00000 179 -3.4036 2.00000 180 -3.3831 2.00000 181 -3.3277 2.00000 182 -3.2559 2.00000 183 -3.2422 2.00000 184 -3.2076 2.00000 185 -3.2024 2.00000 186 -3.1935 2.00000 187 -3.1556 2.00000 188 -3.1458 2.00000 189 -3.1303 2.00000 190 -3.0830 2.00000 191 -3.0573 2.00000 192 -3.0554 2.00000 193 -2.9983 2.00000 194 -2.9364 2.00000 195 -2.9307 2.00000 196 -2.9189 2.00000 197 -2.8650 2.00000 198 -2.8579 2.00000 199 -2.8235 2.00000 200 -2.8188 2.00000 201 -2.7564 2.00000 202 -2.7449 2.00000 203 -2.6560 2.00000 204 -2.6521 2.00000 205 -2.6288 2.00000 206 -2.6092 2.00000 207 -2.5829 2.00000 208 -2.5651 2.00000 209 -2.3941 2.00000 210 -2.3705 2.00000 211 -2.3285 2.00000 212 -2.3262 2.00000 213 -2.2538 2.00000 214 -2.2489 2.00000 215 -2.2427 2.00000 216 -2.1282 2.00000 217 -2.1005 2.00000 218 -2.0552 2.00000 219 -1.9974 2.00000 220 -1.9255 2.00000 221 -1.8678 2.00000 222 -1.8229 2.00000 223 -1.8086 2.00000 224 -1.8022 2.00000 225 -1.7900 2.00000 226 -1.7866 2.00000 227 -1.7180 2.00000 228 -1.6642 2.00000 229 -1.6467 2.00000 230 -1.6449 2.00000 231 -1.6341 2.00000 232 -1.6094 2.00000 233 -1.6046 2.00000 234 -1.5639 2.00000 235 -1.5080 2.00000 236 -1.4973 2.00000 237 -1.3685 2.00000 238 -1.3291 2.00000 239 -1.3183 2.00000 240 -1.3114 2.00000 241 -1.3041 2.00000 242 -1.2575 2.00000 243 -1.2440 2.00000 244 -1.2249 2.00000 245 -1.2153 2.00000 246 -1.1676 2.00000 247 -1.1500 2.00000 248 -1.1319 2.00000 249 -1.1157 2.00000 250 -1.0814 2.00000 251 -1.0797 2.00000 252 -1.0436 2.00000 253 -1.0313 2.00000 254 -1.0035 2.00000 255 -0.9859 2.00000 256 -0.9749 2.00000 257 -0.9672 2.00000 258 -0.9326 2.00000 259 -0.9130 2.00000 260 -0.9116 2.00000 261 -0.8867 2.00000 262 -0.8819 2.00000 263 -0.8762 2.00000 264 -0.8622 2.00000 265 -0.8483 2.00000 266 -0.8387 2.00000 267 -0.8228 2.00000 268 -0.8100 2.00000 269 -0.8062 2.00000 270 -0.8021 2.00000 271 -0.7706 2.00000 272 -0.7504 2.00000 273 -0.6837 2.00000 274 -0.6644 2.00000 275 -0.6252 2.00000 276 -0.5796 2.00000 277 -0.5673 2.00000 278 -0.5154 2.00000 279 -0.4396 2.00000 280 -0.4275 2.00000 281 5.3134 0.00000 282 5.7023 0.00000 283 5.7280 0.00000 284 5.7874 0.00000 285 6.3238 0.00000 286 6.4639 0.00000 287 6.6166 0.00000 288 6.6853 0.00000 289 6.8519 0.00000 290 6.8742 0.00000 291 7.0550 0.00000 292 7.1195 0.00000 293 7.1249 0.00000 294 7.1699 0.00000 295 7.2047 0.00000 296 7.3315 0.00000 297 7.3583 0.00000 298 7.4150 0.00000 299 7.4792 0.00000 300 7.5281 0.00000 301 7.5319 0.00000 302 7.6183 0.00000 303 7.6264 0.00000 304 7.7303 0.00000 305 7.7648 0.00000 306 7.7970 0.00000 307 7.8637 0.00000 308 7.8958 0.00000 309 7.9180 0.00000 310 7.9296 0.00000 311 7.9520 0.00000 312 8.0073 0.00000 313 8.0103 0.00000 314 8.0644 0.00000 315 8.0974 0.00000 316 8.1332 0.00000 317 8.1388 0.00000 318 8.1712 0.00000 319 8.1953 0.00000 320 8.2461 0.00000 321 8.3374 0.00000 322 8.3661 0.00000 323 8.4110 0.00000 324 8.4373 0.00000 325 8.4436 0.00000 326 8.4650 0.00000 327 8.4956 0.00000 328 8.5367 0.00000 329 8.5768 0.00000 330 8.6034 0.00000 331 8.6097 0.00000 332 8.6437 0.00000 333 8.6547 0.00000 334 8.7441 0.00000 335 8.7702 0.00000 336 8.7766 0.00000 337 8.8010 0.00000 338 8.8298 0.00000 339 8.8666 0.00000 340 8.8783 0.00000 341 8.9081 0.00000 342 8.9694 0.00000 343 9.0137 0.00000 344 9.0431 0.00000 345 9.0615 0.00000 346 9.0885 0.00000 347 9.0900 0.00000 348 9.1212 0.00000 349 9.1390 0.00000 350 9.2105 0.00000 351 9.2260 0.00000 352 9.2458 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0856 2.00000 2 -28.0856 2.00000 3 -27.8157 2.00000 4 -27.8157 2.00000 5 -27.5927 2.00000 6 -27.5926 2.00000 7 -27.5863 2.00000 8 -27.5862 2.00000 9 -23.4663 2.00000 10 -23.4601 2.00000 11 -23.4029 2.00000 12 -23.3964 2.00000 13 -23.1462 2.00000 14 -23.1354 2.00000 15 -23.0779 2.00000 16 -23.0731 2.00000 17 -20.2691 2.00000 18 -20.2686 2.00000 19 -19.8302 2.00000 20 -19.7904 2.00000 21 -19.7799 2.00000 22 -19.7763 2.00000 23 -19.7680 2.00000 24 -19.7655 2.00000 25 -19.7616 2.00000 26 -19.7045 2.00000 27 -19.6726 2.00000 28 -19.6725 2.00000 29 -19.6252 2.00000 30 -19.6239 2.00000 31 -19.5551 2.00000 32 -19.5501 2.00000 33 -19.4977 2.00000 34 -19.4751 2.00000 35 -19.4731 2.00000 36 -19.4025 2.00000 37 -19.2700 2.00000 38 -19.2621 2.00000 39 -19.2226 2.00000 40 -19.1983 2.00000 41 -19.1961 2.00000 42 -19.1902 2.00000 43 -19.1510 2.00000 44 -19.1491 2.00000 45 -19.1368 2.00000 46 -19.1172 2.00000 47 -19.0963 2.00000 48 -19.0717 2.00000 49 -19.0599 2.00000 50 -19.0469 2.00000 51 -19.0219 2.00000 52 -18.9637 2.00000 53 -18.9454 2.00000 54 -18.9164 2.00000 55 -18.9126 2.00000 56 -18.8928 2.00000 57 -18.8712 2.00000 58 -18.8694 2.00000 59 -18.8405 2.00000 60 -18.8279 2.00000 61 -18.7856 2.00000 62 -18.7694 2.00000 63 -13.4987 2.00000 64 -13.4979 2.00000 65 -13.0541 2.00000 66 -13.0540 2.00000 67 -12.9391 2.00000 68 -12.9374 2.00000 69 -12.8081 2.00000 70 -12.8039 2.00000 71 -11.6124 2.00000 72 -11.6122 2.00000 73 -11.5824 2.00000 74 -11.5794 2.00000 75 -11.5616 2.00000 76 -11.5614 2.00000 77 -11.3572 2.00000 78 -11.3568 2.00000 79 -11.3123 2.00000 80 -11.3109 2.00000 81 -11.3001 2.00000 82 -11.3000 2.00000 83 -11.1810 2.00000 84 -11.1711 2.00000 85 -11.1411 2.00000 86 -11.1353 2.00000 87 -11.1111 2.00000 88 -11.1069 2.00000 89 -11.0897 2.00000 90 -11.0884 2.00000 91 -11.0881 2.00000 92 -11.0860 2.00000 93 -11.0732 2.00000 94 -11.0718 2.00000 95 -9.4165 2.00000 96 -9.2138 2.00000 97 -9.2092 2.00000 98 -9.1986 2.00000 99 -9.0447 2.00000 100 -8.9617 2.00000 101 -8.9616 2.00000 102 -8.7520 2.00000 103 -8.1457 2.00000 104 -8.1230 2.00000 105 -7.8349 2.00000 106 -7.7276 2.00000 107 -7.6729 2.00000 108 -7.6602 2.00000 109 -7.6412 2.00000 110 -7.6351 2.00000 111 -7.6224 2.00000 112 -7.6142 2.00000 113 -7.5179 2.00000 114 -7.5149 2.00000 115 -7.4999 2.00000 116 -7.4683 2.00000 117 -7.4541 2.00000 118 -7.4523 2.00000 119 -7.3479 2.00000 120 -7.3255 2.00000 121 -7.2063 2.00000 122 -7.1981 2.00000 123 -7.1891 2.00000 124 -7.1094 2.00000 125 -6.9853 2.00000 126 -6.8875 2.00000 127 -6.8795 2.00000 128 -6.8661 2.00000 129 -6.7543 2.00000 130 -6.7192 2.00000 131 -6.7140 2.00000 132 -6.6073 2.00000 133 -6.5986 2.00000 134 -6.5968 2.00000 135 -6.5371 2.00000 136 -6.4995 2.00000 137 -6.3630 2.00000 138 -6.3489 2.00000 139 -6.3247 2.00000 140 -6.3116 2.00000 141 -6.2821 2.00000 142 -6.1901 2.00000 143 -6.1651 2.00000 144 -6.1388 2.00000 145 -5.9921 2.00000 146 -5.9346 2.00000 147 -5.7505 2.00000 148 -5.7446 2.00000 149 -5.3337 2.00000 150 -5.2882 2.00000 151 -5.2602 2.00000 152 -5.2564 2.00000 153 -5.2298 2.00000 154 -5.1988 2.00000 155 -4.9578 2.00000 156 -4.9158 2.00000 157 -4.7841 2.00000 158 -4.6887 2.00000 159 -4.6685 2.00000 160 -4.5831 2.00000 161 -4.4837 2.00000 162 -4.4636 2.00000 163 -4.4633 2.00000 164 -4.4023 2.00000 165 -4.2353 2.00000 166 -4.2141 2.00000 167 -4.1671 2.00000 168 -4.1227 2.00000 169 -3.7735 2.00000 170 -3.7485 2.00000 171 -3.7209 2.00000 172 -3.6343 2.00000 173 -3.5677 2.00000 174 -3.5098 2.00000 175 -3.5049 2.00000 176 -3.4327 2.00000 177 -3.4263 2.00000 178 -3.4126 2.00000 179 -3.3969 2.00000 180 -3.3912 2.00000 181 -3.2933 2.00000 182 -3.2819 2.00000 183 -3.2597 2.00000 184 -3.2303 2.00000 185 -3.2293 2.00000 186 -3.1629 2.00000 187 -3.1174 2.00000 188 -3.1131 2.00000 189 -3.1041 2.00000 190 -3.0983 2.00000 191 -3.0755 2.00000 192 -3.0516 2.00000 193 -3.0326 2.00000 194 -2.9727 2.00000 195 -2.9716 2.00000 196 -2.8731 2.00000 197 -2.8698 2.00000 198 -2.8379 2.00000 199 -2.8378 2.00000 200 -2.8101 2.00000 201 -2.7337 2.00000 202 -2.7238 2.00000 203 -2.6684 2.00000 204 -2.6679 2.00000 205 -2.6357 2.00000 206 -2.5874 2.00000 207 -2.5766 2.00000 208 -2.5622 2.00000 209 -2.4359 2.00000 210 -2.3612 2.00000 211 -2.3475 2.00000 212 -2.3010 2.00000 213 -2.2567 2.00000 214 -2.2557 2.00000 215 -2.2243 2.00000 216 -2.1213 2.00000 217 -2.0999 2.00000 218 -2.0697 2.00000 219 -1.9928 2.00000 220 -1.9300 2.00000 221 -1.8831 2.00000 222 -1.8244 2.00000 223 -1.8225 2.00000 224 -1.8024 2.00000 225 -1.7978 2.00000 226 -1.7808 2.00000 227 -1.6976 2.00000 228 -1.6791 2.00000 229 -1.6554 2.00000 230 -1.6417 2.00000 231 -1.6317 2.00000 232 -1.6023 2.00000 233 -1.5997 2.00000 234 -1.5636 2.00000 235 -1.5153 2.00000 236 -1.4737 2.00000 237 -1.3771 2.00000 238 -1.3369 2.00000 239 -1.3264 2.00000 240 -1.3104 2.00000 241 -1.2919 2.00000 242 -1.2774 2.00000 243 -1.2712 2.00000 244 -1.2209 2.00000 245 -1.1990 2.00000 246 -1.1761 2.00000 247 -1.1510 2.00000 248 -1.1335 2.00000 249 -1.1208 2.00000 250 -1.0873 2.00000 251 -1.0466 2.00000 252 -1.0392 2.00000 253 -1.0001 2.00000 254 -0.9920 2.00000 255 -0.9867 2.00000 256 -0.9750 2.00000 257 -0.9443 2.00000 258 -0.9388 2.00000 259 -0.9187 2.00000 260 -0.9124 2.00000 261 -0.9054 2.00000 262 -0.8972 2.00000 263 -0.8739 2.00000 264 -0.8729 2.00000 265 -0.8661 2.00000 266 -0.8292 2.00000 267 -0.8233 2.00000 268 -0.8145 2.00000 269 -0.8015 2.00000 270 -0.7782 2.00000 271 -0.7730 2.00000 272 -0.7435 2.00000 273 -0.7004 2.00000 274 -0.6630 2.00000 275 -0.6266 2.00000 276 -0.5946 2.00000 277 -0.5610 2.00000 278 -0.5250 2.00000 279 -0.4263 2.00000 280 -0.4253 2.00000 281 5.4044 0.00000 282 5.6678 0.00000 283 5.8520 0.00000 284 5.9433 0.00000 285 5.9894 0.00000 286 6.2257 0.00000 287 6.5103 0.00000 288 6.6859 0.00000 289 6.8441 0.00000 290 6.8965 0.00000 291 7.1103 0.00000 292 7.1252 0.00000 293 7.2017 0.00000 294 7.3025 0.00000 295 7.3208 0.00000 296 7.3311 0.00000 297 7.3650 0.00000 298 7.4268 0.00000 299 7.4416 0.00000 300 7.5261 0.00000 301 7.5630 0.00000 302 7.7098 0.00000 303 7.7454 0.00000 304 7.7467 0.00000 305 7.7896 0.00000 306 7.7937 0.00000 307 7.8107 0.00000 308 7.8337 0.00000 309 7.8693 0.00000 310 7.9556 0.00000 311 8.0058 0.00000 312 8.0328 0.00000 313 8.0655 0.00000 314 8.0831 0.00000 315 8.1009 0.00000 316 8.1100 0.00000 317 8.1371 0.00000 318 8.2082 0.00000 319 8.2151 0.00000 320 8.2567 0.00000 321 8.2572 0.00000 322 8.2661 0.00000 323 8.3128 0.00000 324 8.3299 0.00000 325 8.4198 0.00000 326 8.4596 0.00000 327 8.5008 0.00000 328 8.5722 0.00000 329 8.5849 0.00000 330 8.5859 0.00000 331 8.6328 0.00000 332 8.6439 0.00000 333 8.6518 0.00000 334 8.7032 0.00000 335 8.7149 0.00000 336 8.7660 0.00000 337 8.7799 0.00000 338 8.8324 0.00000 339 8.8389 0.00000 340 8.8630 0.00000 341 8.9032 0.00000 342 8.9293 0.00000 343 8.9780 0.00000 344 9.0516 0.00000 345 9.0522 0.00000 346 9.0880 0.00000 347 9.1617 0.00000 348 9.1803 0.00000 349 9.2078 0.00000 350 9.2088 0.00000 351 9.2883 0.00000 352 9.2990 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.129 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.129 -2.146 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.751 -0.000 -0.000 -16.504 -0.000 -0.000 -0.000 -0.001 -0.000 -16.754 0.001 -0.000 -16.508 0.001 -0.002 -0.002 -0.000 0.001 -16.755 -0.000 0.001 -16.508 0.000 0.000 -16.504 -0.000 -0.000 -16.254 -0.000 -0.000 -0.000 -0.001 -0.000 -16.508 0.001 -0.000 -16.257 0.001 -0.002 -0.002 -0.000 0.001 -16.508 -0.000 0.001 -16.258 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.002 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.012 -0.041 0.000 0.013 0.041 0.000 0.000 0.001 -0.001 0.001 -0.006 0.218 0.000 0.079 0.071 0.000 -0.070 -0.048 0.000 0.000 0.001 -0.001 -0.003 0.000 0.000 3.460 0.000 0.000 -1.418 0.000 0.000 0.040 0.005 0.000 0.000 0.000 -0.012 0.079 0.000 3.216 -0.017 0.000 -1.219 0.025 0.000 0.000 0.036 -0.010 -0.006 -0.041 0.071 0.000 -0.017 3.191 0.000 0.025 -1.195 0.000 0.000 -0.027 -0.014 0.004 0.000 0.000 -1.418 0.000 0.000 1.387 0.000 0.000 -0.031 -0.005 0.000 0.000 0.000 0.013 -0.070 0.000 -1.219 0.025 0.000 1.232 -0.033 0.000 0.000 -0.030 0.012 0.005 0.041 -0.048 0.000 0.025 -1.195 0.000 -0.033 1.209 0.000 0.000 0.021 0.013 -0.001 0.000 0.000 0.040 0.000 0.000 -0.031 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.036 -0.027 0.000 -0.030 0.021 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.010 -0.014 0.000 0.012 0.013 0.000 0.000 0.001 0.003 -0.000 0.001 -0.003 0.000 -0.006 0.004 0.000 0.005 -0.001 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2981983 Edisp (eV): -12.55485 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1154.77808 1154.77808 1154.77808 Ewald -5359.48188 -8113.79894 -7502.78822 0.00000 0.00000 376.27672 Hartree 5827.41867 3989.86390 4266.87806 -0.00000 0.00004 324.35317 E(xc) -2509.49838 -2514.39381 -2511.77068 0.00016 0.00002 0.82894 Local -8741.52618 -4341.66248 -5091.37228 0.00161 -0.00006 -711.46513 n-local -687.88006 -696.49368 -692.02385 -0.01419 0.00008 -2.44688 augment 157.09797 168.80243 158.99319 0.00054 0.00028 1.85564 Kinetic 10174.01257 10366.77631 10230.71343 0.06334 0.00311 10.62543 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.55087 -14.58337 -13.85200 -0.00000 0.00000 0.45923 ------------------------------------------------------------------------------------- Total 1.36993 -0.71157 -0.44426 0.00000 0.00000 0.48712 in kB 1.46785 -0.76243 -0.47601 0.00000 0.00000 0.52194 external pressure = 0.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1495.29 direct lattice vectors reciprocal lattice vectors 19.691960547 0.000000000 -0.180027798 0.050826058 -0.062340370 0.004803271 9.845980274 8.020484912 -0.090013899 0.000000000 0.124680741 0.000000000 -0.895494767 0.000000000 9.475724268 0.000965636 0.000000000 0.105624087 length of vectors 19.692783455 12.699590870 9.517944173 0.080577176 0.124680741 0.105628501 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.135E+03 0.306E-05 0.595E+02 0.133E+03 -.100E-10 -.598E+02 0.981E+00 0.000E+00 0.374E+00 -.284E-03 -.176E-06 -.355E-03 0.135E+03 -.306E-05 -.595E+02 -.133E+03 0.748E-11 0.598E+02 -.981E+00 0.000E+00 -.374E+00 0.284E-03 0.176E-06 0.355E-03 -.141E+03 -.274E-06 0.801E+02 0.141E+03 0.656E-11 -.798E+02 0.617E+00 0.000E+00 -.318E+00 0.121E-02 -.117E-07 -.476E-02 0.141E+03 0.274E-06 -.801E+02 -.141E+03 -.907E-11 0.798E+02 -.617E+00 0.000E+00 0.318E+00 -.121E-02 0.117E-07 0.476E-02 -.302E+02 -.725E+02 -.711E+02 0.297E+02 0.719E+02 0.716E+02 0.534E+00 0.529E+00 -.331E+00 -.215E-02 -.830E-03 -.102E-02 0.302E+02 -.725E+02 0.711E+02 -.297E+02 0.719E+02 -.716E+02 -.534E+00 0.529E+00 0.331E+00 0.215E-02 -.830E-03 0.102E-02 0.302E+02 0.725E+02 0.711E+02 -.297E+02 -.719E+02 -.716E+02 -.534E+00 -.529E+00 0.331E+00 0.215E-02 0.830E-03 0.102E-02 -.302E+02 0.725E+02 -.711E+02 0.297E+02 -.719E+02 0.716E+02 0.534E+00 -.529E+00 -.331E+00 -.215E-02 0.830E-03 -.102E-02 -.702E-12 -.198E-13 -.212E-11 -.573E-12 -.184E-12 0.961E-12 -.775E-24 0.000E+00 0.414E-24 0.696E-12 -.838E-12 -.341E-12 0.565E-13 0.216E-13 -.251E-14 -.614E-12 0.956E-12 -.735E-13 0.207E-24 0.000E+00 0.414E-24 0.117E-11 -.120E-12 -.126E-11 -.385E-13 -.331E-13 -.367E-14 0.395E-13 -.160E-12 0.388E-13 0.000E+00 0.000E+00 0.000E+00 -.186E-11 -.698E-12 0.138E-11 -.478E-12 -.505E-12 0.194E-11 0.435E-12 0.279E-12 0.819E-13 0.808E-25 0.000E+00 0.801E-24 0.775E-13 -.240E-12 0.597E-13 0.388E+01 -.192E-01 0.278E+01 -.381E+01 0.263E+00 -.309E+01 -.749E-01 -.211E+00 0.273E+00 -.709E-04 0.649E-03 0.121E-02 -.388E+01 -.192E-01 -.278E+01 0.381E+01 0.263E+00 0.309E+01 0.749E-01 -.211E+00 -.273E+00 0.709E-04 0.649E-03 -.121E-02 -.388E+01 0.192E-01 -.278E+01 0.381E+01 -.263E+00 0.309E+01 0.749E-01 0.211E+00 -.273E+00 0.709E-04 -.649E-03 -.121E-02 0.388E+01 0.192E-01 0.278E+01 -.381E+01 -.263E+00 -.309E+01 -.749E-01 0.211E+00 0.273E+00 -.709E-04 -.649E-03 0.121E-02 -.495E+02 0.207E+01 -.943E+01 0.487E+02 -.436E+01 0.943E+01 0.897E+00 0.215E+01 0.446E-01 -.155E-02 0.276E-02 -.127E-02 0.495E+02 0.207E+01 0.943E+01 -.487E+02 -.436E+01 -.943E+01 -.897E+00 0.215E+01 -.446E-01 0.155E-02 0.276E-02 0.127E-02 0.495E+02 -.207E+01 0.943E+01 -.487E+02 0.436E+01 -.943E+01 -.897E+00 -.215E+01 -.446E-01 0.155E-02 -.276E-02 0.127E-02 -.495E+02 -.207E+01 -.943E+01 0.487E+02 0.436E+01 0.943E+01 0.897E+00 -.215E+01 0.446E-01 -.155E-02 -.276E-02 -.127E-02 0.540E+02 -.861E+01 0.153E+01 -.566E+02 0.102E+02 -.113E+01 0.248E+01 -.144E+01 -.331E+00 0.770E-03 0.335E-03 0.828E-03 -.540E+02 -.861E+01 -.153E+01 0.566E+02 0.102E+02 0.113E+01 -.248E+01 -.144E+01 0.331E+00 -.770E-03 0.335E-03 -.829E-03 -.540E+02 0.861E+01 -.153E+01 0.566E+02 -.102E+02 0.113E+01 -.248E+01 0.144E+01 0.331E+00 -.770E-03 -.335E-03 -.828E-03 0.540E+02 0.861E+01 0.153E+01 -.566E+02 -.102E+02 -.113E+01 0.248E+01 0.144E+01 -.331E+00 0.770E-03 -.335E-03 0.829E-03 -.798E+01 -.307E-05 -.501E+02 0.762E+01 0.418E-11 0.504E+02 0.336E+00 0.000E+00 -.296E+00 -.964E-03 -.346E-07 -.253E-02 0.798E+01 0.307E-05 0.501E+02 -.762E+01 -.467E-11 -.504E+02 -.336E+00 0.000E+00 0.296E+00 0.964E-03 0.346E-07 0.253E-02 0.121E+02 0.396E-06 0.445E+02 -.122E+02 -.102E-10 -.450E+02 0.110E+00 0.000E+00 0.511E+00 0.294E-02 0.218E-06 -.417E-02 -.121E+02 -.396E-06 -.445E+02 0.122E+02 0.113E-10 0.450E+02 -.110E+00 0.000E+00 -.511E+00 -.294E-02 -.218E-06 0.417E-02 0.202E+02 -.796E+02 0.341E+02 -.204E+02 0.798E+02 -.346E+02 0.311E+00 -.141E+00 0.420E+00 0.279E-02 -.192E-02 0.300E-02 -.202E+02 -.796E+02 -.341E+02 0.204E+02 0.798E+02 0.346E+02 -.311E+00 -.141E+00 -.420E+00 -.279E-02 -.192E-02 -.300E-02 -.202E+02 0.796E+02 -.341E+02 0.204E+02 -.798E+02 0.346E+02 -.311E+00 0.141E+00 -.420E+00 -.279E-02 0.192E-02 -.300E-02 0.202E+02 0.796E+02 0.341E+02 -.204E+02 -.798E+02 -.346E+02 0.311E+00 0.141E+00 0.420E+00 0.279E-02 0.192E-02 0.300E-02 0.220E+02 -.220E+03 0.108E+03 -.329E+02 0.255E+03 -.128E+03 0.110E+02 -.349E+02 0.205E+02 -.771E-03 0.424E-02 -.246E-02 -.220E+02 -.220E+03 -.108E+03 0.329E+02 0.255E+03 0.128E+03 -.110E+02 -.349E+02 -.205E+02 0.772E-03 0.424E-02 0.246E-02 -.220E+02 0.220E+03 -.108E+03 0.329E+02 -.255E+03 0.128E+03 -.110E+02 0.349E+02 -.205E+02 0.771E-03 -.424E-02 0.246E-02 0.220E+02 0.220E+03 0.108E+03 -.329E+02 -.255E+03 -.128E+03 0.110E+02 0.349E+02 0.205E+02 -.772E-03 -.424E-02 -.246E-02 0.129E+02 0.223E+03 0.107E+03 -.213E+02 -.260E+03 -.129E+03 0.835E+01 0.372E+02 0.225E+02 -.121E-02 -.127E-02 -.883E-03 -.129E+02 0.223E+03 -.107E+03 0.213E+02 -.260E+03 0.129E+03 -.835E+01 0.372E+02 -.225E+02 0.121E-02 -.127E-02 0.883E-03 -.129E+02 -.223E+03 -.107E+03 0.213E+02 0.260E+03 0.129E+03 -.835E+01 -.372E+02 -.225E+02 0.121E-02 0.127E-02 0.883E-03 0.129E+02 -.223E+03 0.107E+03 -.213E+02 0.260E+03 -.129E+03 0.835E+01 -.372E+02 0.225E+02 -.121E-02 0.127E-02 -.883E-03 0.350E+02 0.169E+02 -.236E+03 -.483E+02 -.186E+02 0.277E+03 0.134E+02 0.166E+01 -.411E+02 -.254E-02 0.151E-02 0.109E-02 -.350E+02 0.169E+02 0.236E+03 0.483E+02 -.186E+02 -.277E+03 -.134E+02 0.166E+01 0.411E+02 0.254E-02 0.151E-02 -.109E-02 -.350E+02 -.169E+02 0.236E+03 0.483E+02 0.186E+02 -.277E+03 -.134E+02 -.166E+01 0.411E+02 0.254E-02 -.151E-02 -.109E-02 0.350E+02 -.169E+02 -.236E+03 -.483E+02 0.186E+02 0.277E+03 0.134E+02 -.166E+01 -.411E+02 -.254E-02 -.151E-02 0.109E-02 -.859E+01 -.203E+03 0.999E+02 0.456E-01 0.237E+03 -.117E+03 0.852E+01 -.342E+02 0.166E+02 -.612E-03 0.387E-02 -.180E-02 0.859E+01 -.203E+03 -.999E+02 -.456E-01 0.237E+03 0.117E+03 -.852E+01 -.342E+02 -.166E+02 0.612E-03 0.387E-02 0.180E-02 0.859E+01 0.203E+03 -.999E+02 -.456E-01 -.237E+03 0.117E+03 -.852E+01 0.342E+02 -.166E+02 0.612E-03 -.387E-02 0.180E-02 -.859E+01 0.203E+03 0.999E+02 0.456E-01 -.237E+03 -.117E+03 0.852E+01 0.342E+02 0.166E+02 -.612E-03 -.387E-02 -.180E-02 0.498E+01 0.188E+03 0.106E+03 -.139E+02 -.220E+03 -.123E+03 0.904E+01 0.325E+02 0.166E+02 -.947E-03 0.104E-02 -.428E-02 -.498E+01 0.188E+03 -.106E+03 0.139E+02 -.220E+03 0.123E+03 -.904E+01 0.325E+02 -.166E+02 0.947E-03 0.104E-02 0.428E-02 -.498E+01 -.188E+03 -.106E+03 0.139E+02 0.220E+03 0.123E+03 -.904E+01 -.325E+02 -.166E+02 0.947E-03 -.104E-02 0.428E-02 0.498E+01 -.188E+03 0.106E+03 -.139E+02 0.220E+03 -.123E+03 0.904E+01 -.325E+02 0.166E+02 -.947E-03 -.104E-02 -.428E-02 0.228E+02 -.250E+02 -.208E+03 -.347E+02 0.280E+02 0.247E+03 0.119E+02 -.296E+01 -.384E+02 -.283E-02 0.151E-02 0.170E-02 -.228E+02 -.250E+02 0.208E+03 0.347E+02 0.280E+02 -.247E+03 -.119E+02 -.296E+01 0.384E+02 0.283E-02 0.151E-02 -.170E-02 -.228E+02 0.250E+02 0.208E+03 0.347E+02 -.280E+02 -.247E+03 -.119E+02 0.296E+01 0.384E+02 0.283E-02 -.151E-02 -.170E-02 0.228E+02 0.250E+02 -.208E+03 -.347E+02 -.280E+02 0.247E+03 0.119E+02 0.296E+01 -.384E+02 -.283E-02 -.151E-02 0.170E-02 -.246E+03 -.504E+02 -.101E+02 0.287E+03 0.572E+02 0.137E+02 -.404E+02 -.679E+01 -.360E+01 -.269E-04 0.438E-03 -.123E-02 0.246E+03 -.504E+02 0.101E+02 -.287E+03 0.572E+02 -.137E+02 0.404E+02 -.679E+01 0.360E+01 0.264E-04 0.438E-03 0.123E-02 0.246E+03 0.504E+02 0.101E+02 -.287E+03 -.572E+02 -.137E+02 0.404E+02 0.679E+01 0.360E+01 0.269E-04 -.438E-03 0.123E-02 -.246E+03 0.504E+02 -.101E+02 0.287E+03 -.572E+02 0.137E+02 -.404E+02 0.679E+01 -.360E+01 -.264E-04 -.438E-03 -.123E-02 -.278E+03 0.121E+02 0.889E+01 0.325E+03 -.132E+02 -.867E+01 -.471E+02 0.114E+01 -.236E+00 0.934E-03 0.493E-03 0.116E-03 0.278E+03 0.121E+02 -.889E+01 -.325E+03 -.132E+02 0.867E+01 0.471E+02 0.114E+01 0.236E+00 -.933E-03 0.493E-03 -.116E-03 0.278E+03 -.121E+02 -.889E+01 -.325E+03 0.132E+02 0.867E+01 0.471E+02 -.114E+01 0.236E+00 -.934E-03 -.493E-03 -.116E-03 -.278E+03 -.121E+02 0.889E+01 0.325E+03 0.132E+02 -.867E+01 -.471E+02 -.114E+01 -.236E+00 0.933E-03 -.493E-03 0.116E-03 0.110E+02 0.808E-05 -.109E+03 -.384E+02 -.718E-12 0.842E+02 0.272E+02 -.271E-19 0.252E+02 0.176E-02 -.272E-06 -.503E-02 -.110E+02 -.808E-05 0.109E+03 0.384E+02 0.441E-11 -.842E+02 -.272E+02 0.271E-19 -.252E+02 -.176E-02 0.272E-06 0.503E-02 0.363E+01 0.677E-05 -.109E+03 -.838E+01 0.178E-11 0.762E+02 0.467E+01 0.000E+00 0.331E+02 0.607E-02 0.413E-06 -.119E-01 -.363E+01 -.677E-05 0.109E+03 0.838E+01 -.321E-11 -.762E+02 -.467E+01 0.000E+00 -.331E+02 -.607E-02 -.413E-06 0.119E-01 0.228E+02 0.553E+02 -.901E+01 -.269E+02 -.216E+02 0.129E+01 0.423E+01 -.336E+02 0.774E+01 -.441E-03 -.376E-02 -.532E-02 -.228E+02 0.553E+02 0.901E+01 0.269E+02 -.216E+02 -.129E+01 -.423E+01 -.336E+02 -.774E+01 0.440E-03 -.376E-02 0.532E-02 -.228E+02 -.553E+02 0.901E+01 0.269E+02 0.216E+02 -.129E+01 -.423E+01 0.336E+02 -.774E+01 0.441E-03 0.376E-02 0.532E-02 0.228E+02 -.553E+02 -.901E+01 -.269E+02 0.216E+02 0.129E+01 0.423E+01 0.336E+02 0.774E+01 -.440E-03 0.376E-02 -.532E-02 0.187E+02 -.107E+03 0.162E+03 -.527E+02 0.100E+03 -.182E+03 0.340E+02 0.703E+01 0.209E+02 0.152E-02 0.589E-03 0.650E-02 -.187E+02 -.107E+03 -.162E+03 0.527E+02 0.100E+03 0.182E+03 -.340E+02 0.703E+01 -.209E+02 -.152E-02 0.589E-03 -.650E-02 -.187E+02 0.107E+03 -.162E+03 0.527E+02 -.100E+03 0.182E+03 -.340E+02 -.703E+01 -.209E+02 -.152E-02 -.589E-03 -.650E-02 0.187E+02 0.107E+03 0.162E+03 -.527E+02 -.100E+03 -.182E+03 0.340E+02 -.703E+01 0.209E+02 0.152E-02 -.589E-03 0.650E-02 -.112E+02 0.662E+02 0.109E+03 -.111E+02 -.372E+02 -.121E+03 0.222E+02 -.289E+02 0.122E+02 -.197E-02 0.381E-02 -.412E-02 0.112E+02 0.662E+02 -.109E+03 0.111E+02 -.372E+02 0.121E+03 -.222E+02 -.289E+02 -.122E+02 0.197E-02 0.381E-02 0.412E-02 0.112E+02 -.662E+02 -.109E+03 0.111E+02 0.372E+02 0.121E+03 -.222E+02 0.289E+02 -.122E+02 0.197E-02 -.381E-02 0.412E-02 -.112E+02 -.662E+02 0.109E+03 -.111E+02 0.372E+02 -.121E+03 0.222E+02 0.289E+02 0.122E+02 -.197E-02 -.381E-02 -.412E-02 -.243E+02 0.287E+02 -.290E+02 0.447E+02 -.625E+01 0.419E+02 -.202E+02 -.225E+02 -.129E+02 -.932E-03 0.445E-02 0.738E-03 0.243E+02 0.287E+02 0.290E+02 -.447E+02 -.625E+01 -.419E+02 0.202E+02 -.225E+02 0.129E+02 0.932E-03 0.445E-02 -.737E-03 0.243E+02 -.287E+02 0.290E+02 -.447E+02 0.625E+01 -.419E+02 0.202E+02 0.225E+02 0.129E+02 0.932E-03 -.445E-02 -.738E-03 -.243E+02 -.287E+02 -.290E+02 0.447E+02 0.625E+01 0.419E+02 -.202E+02 0.225E+02 -.129E+02 -.932E-03 -.445E-02 0.737E-03 0.353E+02 0.339E-05 -.564E+02 -.620E+02 -.378E-11 0.329E+02 0.266E+02 0.000E+00 0.235E+02 0.311E-03 0.235E-06 0.864E-03 -.353E+02 -.339E-05 0.564E+02 0.620E+02 0.131E-11 -.329E+02 -.266E+02 0.000E+00 -.235E+02 -.311E-03 -.235E-06 -.864E-03 -.747E+02 0.391E-05 -.713E+01 0.828E+02 0.441E-12 0.577E+01 -.784E+01 -.106E-21 0.139E+01 -.200E-03 -.568E-07 -.129E-03 0.747E+02 -.391E-05 0.713E+01 -.828E+02 0.257E-12 -.577E+01 0.784E+01 0.106E-21 -.139E+01 0.200E-03 0.568E-07 0.129E-03 0.402E+00 0.187E-05 -.967E+02 -.836E+00 -.104E-11 0.105E+03 0.338E+00 0.000E+00 -.826E+01 0.102E-03 0.172E-07 -.192E-04 -.402E+00 -.187E-05 0.967E+02 0.836E+00 0.145E-11 -.105E+03 -.338E+00 0.000E+00 0.826E+01 -.102E-03 -.172E-07 0.192E-04 -.523E+02 0.492E-05 -.369E+02 0.590E+02 -.150E-12 0.396E+02 -.667E+01 0.000E+00 -.275E+01 -.851E-03 0.113E-06 -.146E-02 0.523E+02 -.492E-05 0.369E+02 -.590E+02 -.136E-12 -.396E+02 0.667E+01 0.000E+00 0.275E+01 0.851E-03 -.113E-06 0.146E-02 0.469E+02 0.831E-06 -.912E+02 -.519E+02 0.432E-12 0.980E+02 0.495E+01 -.529E-22 -.678E+01 -.379E-04 -.293E-07 -.707E-03 -.469E+02 -.831E-06 0.912E+02 0.519E+02 -.723E-12 -.980E+02 -.495E+01 0.529E-22 0.678E+01 0.379E-04 0.293E-07 0.707E-03 -.354E+02 0.299E+02 -.475E+02 0.398E+02 -.320E+02 0.525E+02 -.437E+01 0.212E+01 -.501E+01 0.448E-03 -.315E-03 -.227E-03 0.354E+02 0.299E+02 0.475E+02 -.398E+02 -.320E+02 -.525E+02 0.437E+01 0.212E+01 0.501E+01 -.448E-03 -.315E-03 0.227E-03 0.354E+02 -.299E+02 0.475E+02 -.398E+02 0.320E+02 -.525E+02 0.437E+01 -.212E+01 0.501E+01 -.448E-03 0.315E-03 0.227E-03 -.354E+02 -.299E+02 -.475E+02 0.398E+02 0.320E+02 0.525E+02 -.437E+01 -.212E+01 -.501E+01 0.448E-03 0.315E-03 -.227E-03 0.419E+02 0.659E+02 0.211E+02 -.463E+02 -.721E+02 -.235E+02 0.439E+01 0.611E+01 0.236E+01 0.385E-03 0.366E-03 -.191E-03 -.419E+02 0.659E+02 -.211E+02 0.463E+02 -.721E+02 0.235E+02 -.439E+01 0.611E+01 -.236E+01 -.385E-03 0.366E-03 0.192E-03 -.419E+02 -.659E+02 -.211E+02 0.463E+02 0.721E+02 0.235E+02 -.439E+01 -.611E+01 -.236E+01 -.385E-03 -.366E-03 0.191E-03 0.419E+02 -.659E+02 0.211E+02 -.463E+02 0.721E+02 -.235E+02 0.439E+01 -.611E+01 0.236E+01 0.385E-03 -.366E-03 -.192E-03 -.644E+02 -.176E+02 0.428E+02 0.714E+02 0.173E+02 -.458E+02 -.710E+01 0.384E+00 0.303E+01 0.267E-03 0.150E-03 0.705E-03 0.644E+02 -.176E+02 -.428E+02 -.714E+02 0.173E+02 0.458E+02 0.710E+01 0.384E+00 -.303E+01 -.267E-03 0.150E-03 -.705E-03 0.644E+02 0.176E+02 -.428E+02 -.714E+02 -.173E+02 0.458E+02 0.710E+01 -.384E+00 -.303E+01 -.267E-03 -.150E-03 -.705E-03 -.644E+02 0.176E+02 0.428E+02 0.714E+02 -.173E+02 -.458E+02 -.710E+01 -.384E+00 0.303E+01 0.267E-03 -.150E-03 0.705E-03 -.137E+02 -.459E+02 -.235E+02 0.146E+02 0.495E+02 0.303E+02 -.796E+00 -.362E+01 -.689E+01 0.559E-04 0.252E-03 0.135E-02 0.137E+02 -.459E+02 0.235E+02 -.146E+02 0.495E+02 -.303E+02 0.796E+00 -.362E+01 0.689E+01 -.559E-04 0.252E-03 -.135E-02 0.137E+02 0.459E+02 0.235E+02 -.146E+02 -.495E+02 -.303E+02 0.796E+00 0.362E+01 0.689E+01 -.559E-04 -.252E-03 -.135E-02 -.137E+02 0.459E+02 -.235E+02 0.146E+02 -.495E+02 0.303E+02 -.796E+00 0.362E+01 -.689E+01 0.559E-04 -.252E-03 0.135E-02 -.629E+02 0.376E+02 0.467E+02 0.696E+02 -.403E+02 -.509E+02 -.662E+01 0.266E+01 0.412E+01 -.314E-03 0.713E-03 0.166E-04 0.629E+02 0.376E+02 -.467E+02 -.696E+02 -.403E+02 0.509E+02 0.662E+01 0.266E+01 -.412E+01 0.314E-03 0.713E-03 -.165E-04 0.629E+02 -.376E+02 -.467E+02 -.696E+02 0.403E+02 0.509E+02 0.662E+01 -.266E+01 -.412E+01 0.314E-03 -.713E-03 -.166E-04 -.629E+02 -.376E+02 0.467E+02 0.696E+02 0.403E+02 -.509E+02 -.662E+01 -.266E+01 0.412E+01 -.314E-03 -.713E-03 0.165E-04 0.616E+01 0.566E+02 -.263E+02 -.787E+01 -.620E+02 0.323E+02 0.178E+01 0.540E+01 -.602E+01 -.105E-03 0.459E-03 -.403E-03 -.616E+01 0.566E+02 0.263E+02 0.787E+01 -.620E+02 -.323E+02 -.178E+01 0.540E+01 0.602E+01 0.105E-03 0.459E-03 0.403E-03 -.616E+01 -.566E+02 0.263E+02 0.787E+01 0.620E+02 -.323E+02 -.178E+01 -.540E+01 0.602E+01 0.105E-03 -.459E-03 0.403E-03 0.616E+01 -.566E+02 -.263E+02 -.787E+01 0.620E+02 0.323E+02 0.178E+01 -.540E+01 -.602E+01 -.105E-03 -.459E-03 -.403E-03 -.639E+01 0.791E+02 -.276E+01 0.730E+01 -.867E+02 0.209E+01 -.968E+00 0.763E+01 0.625E+00 0.186E-03 0.400E-03 0.385E-03 0.639E+01 0.791E+02 0.276E+01 -.730E+01 -.867E+02 -.209E+01 0.968E+00 0.763E+01 -.625E+00 -.186E-03 0.400E-03 -.385E-03 0.639E+01 -.791E+02 0.276E+01 -.730E+01 0.867E+02 -.209E+01 0.968E+00 -.763E+01 -.625E+00 -.186E-03 -.400E-03 -.385E-03 -.639E+01 -.791E+02 -.276E+01 0.730E+01 0.867E+02 0.209E+01 -.968E+00 -.763E+01 0.625E+00 0.186E-03 -.400E-03 0.385E-03 0.439E+02 -.105E+02 0.201E+02 -.507E+02 0.122E+02 -.240E+02 0.676E+01 -.167E+01 0.377E+01 -.266E-04 0.487E-03 0.618E-03 -.439E+02 -.105E+02 -.201E+02 0.507E+02 0.122E+02 0.240E+02 -.676E+01 -.167E+01 -.377E+01 0.266E-04 0.487E-03 -.618E-03 -.439E+02 0.105E+02 -.201E+02 0.507E+02 -.122E+02 0.240E+02 -.676E+01 0.167E+01 -.377E+01 0.266E-04 -.487E-03 -.618E-03 0.439E+02 0.105E+02 0.201E+02 -.507E+02 -.122E+02 -.240E+02 0.676E+01 0.167E+01 0.377E+01 -.266E-04 -.487E-03 0.618E-03 -.579E+02 0.661E-06 0.125E+02 0.649E+02 -.749E-12 -.147E+02 -.701E+01 0.847E-21 0.224E+01 -.170E-03 0.606E-07 -.214E-03 0.579E+02 -.661E-06 -.125E+02 -.649E+02 0.259E-12 0.147E+02 0.701E+01 -.847E-21 -.224E+01 0.170E-03 -.606E-07 0.214E-03 0.163E+02 0.445E-06 -.802E+02 -.169E+02 -.779E-12 0.884E+02 0.697E+00 0.000E+00 -.813E+01 -.741E-04 -.682E-08 -.632E-04 -.163E+02 -.445E-06 0.802E+02 0.169E+02 0.267E-12 -.884E+02 -.697E+00 0.000E+00 0.813E+01 0.741E-04 0.682E-08 0.632E-04 ----------------------------------------------------------------------------------------------- 0.304E-10 0.551E-10 0.565E-10 0.604E-13 0.853E-12 -.128E-12 -.115E-13 0.644E-14 -.107E-13 0.122E-10 -.471E-10 -.412E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29629 0.00000 3.86824 0.039447 0.000000 0.023781 5.50018 0.00000 5.42746 -0.039447 0.000000 -0.023781 2.90851 0.00000 8.66951 -0.021270 0.000000 0.011333 15.88796 0.00000 0.62618 0.021270 0.000000 -0.011333 22.76278 4.96372 7.77674 0.020110 -0.009333 0.010767 15.72564 4.96372 1.33893 -0.020110 -0.009333 -0.010767 5.87966 3.05677 1.42894 -0.020110 0.009333 -0.010767 12.91680 3.05677 7.86675 0.020110 0.009333 0.010767 9.39823 0.00000 4.64785 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.47524 4.01024 4.69286 -0.000000 0.000000 -0.000000 14.32122 4.01024 4.60284 -0.000000 0.000000 -0.000000 19.47318 3.99893 2.18784 -0.006052 0.009440 -0.045787 19.01525 3.99893 6.92782 0.006052 0.009440 0.045787 9.16927 4.02155 7.01784 0.006052 -0.009440 0.045787 9.62720 4.02155 2.27786 -0.006052 -0.009440 -0.045787 21.13383 5.29147 4.69855 0.082752 -0.142287 0.058659 17.35459 5.29147 4.41712 -0.082752 -0.142287 -0.058659 7.50861 2.72902 4.50713 -0.082752 0.142287 -0.058659 11.28785 2.72902 4.78856 0.082752 0.142287 0.058659 16.88252 2.71345 9.16954 -0.021115 0.116638 0.067800 21.60590 2.71345 -0.05387 0.021115 0.116638 -0.067800 11.75992 5.30703 0.03615 0.021115 -0.116638 -0.067800 7.03654 5.30703 9.25955 -0.021115 -0.116638 0.067800 3.91086 0.00000 2.47832 -0.025062 0.000000 -0.016196 14.88561 0.00000 6.81738 0.025062 0.000000 0.016196 2.12609 0.00000 5.53294 0.000045 0.000000 0.013311 16.67037 0.00000 3.76276 -0.000045 0.000000 -0.013311 23.17920 6.23227 1.09742 0.016172 -0.001874 0.004149 15.30923 6.23227 8.01825 -0.016172 -0.001874 -0.004149 5.46325 1.78821 8.10827 -0.016172 0.001874 -0.004149 13.33322 1.78821 1.18743 0.016172 0.001874 0.004149 20.22863 3.80799 8.54323 0.001162 -0.038535 -0.004046 18.25980 3.80799 0.57244 -0.001162 -0.038535 0.004046 8.41381 4.21249 0.66246 -0.001162 0.038535 0.004046 10.38265 4.21249 8.63324 0.001162 0.038535 -0.004046 20.73771 4.18271 3.81434 -0.071173 0.022474 0.008045 17.75071 4.18271 5.30132 0.071173 0.022474 -0.008045 7.90473 3.83778 5.39134 0.071173 -0.022474 -0.008045 10.89173 3.83778 3.90436 -0.071173 -0.022474 0.008045 20.57135 5.10195 6.05197 -0.066974 -0.018689 -0.023964 17.91708 5.10195 3.06370 0.066974 -0.018689 0.023964 8.07110 2.91853 3.15371 0.066974 0.018689 0.023964 10.72537 2.91853 6.14198 -0.066974 0.018689 -0.023964 20.68058 6.59927 4.11782 -0.078557 0.120706 -0.028190 17.80784 6.59927 4.99785 0.078557 0.120706 0.028190 7.96186 1.42121 5.08786 0.078557 -0.120706 0.028190 10.83460 1.42121 4.20784 -0.078557 -0.120706 -0.028190 20.19742 1.39486 8.90499 0.004840 0.028119 0.029271 18.29100 1.39486 0.21068 -0.004840 0.028119 -0.029271 8.44502 6.62562 0.30069 -0.004840 -0.028119 -0.029271 10.35144 6.62562 8.99500 0.004840 -0.028119 0.029271 21.08776 2.94182 1.33148 -0.005405 -0.025837 -0.044951 17.40066 2.94182 7.78419 0.005405 -0.025837 0.044951 7.55468 5.07867 7.87421 0.005405 0.025837 0.044951 11.24178 5.07867 1.42149 -0.005405 0.025837 -0.044951 22.61865 5.37564 4.79148 0.160408 0.035624 0.039955 15.86978 5.37564 4.32418 -0.160408 0.035624 -0.039955 6.02380 2.64484 4.41420 -0.160408 -0.035624 -0.039955 12.77267 2.64484 4.88150 0.160408 -0.035624 0.039955 3.38466 2.67231 0.12300 -0.017339 -0.042556 0.009264 15.41181 2.67231 9.17270 0.017339 -0.042556 -0.009264 25.25779 5.34818 9.08269 0.017339 0.042556 -0.009264 13.23064 5.34818 0.03298 -0.017339 0.042556 0.009264 0.81632 0.00000 2.08827 -0.224596 0.000000 -0.016570 17.98014 0.00000 7.20743 0.224596 0.000000 0.016570 9.93268 0.00000 6.60674 -0.068319 0.000000 0.069849 8.86379 0.00000 2.68896 0.068319 0.000000 -0.069849 3.55421 2.77479 6.09404 0.029883 0.054399 -0.011141 15.24225 2.77479 3.20166 -0.029883 0.054399 0.011141 25.08823 5.24569 3.11164 -0.029883 -0.054399 0.011141 13.40019 5.24569 6.00403 0.029883 -0.054399 -0.011141 20.19222 5.82501 1.49715 0.013887 -0.030922 0.009012 18.29621 5.82501 7.61852 -0.013887 -0.030922 -0.009012 8.45023 2.19548 7.70853 -0.013887 0.030922 -0.009012 10.34624 2.19548 1.58717 0.013887 0.030922 0.009012 19.53753 2.15259 6.13348 -0.077669 0.093166 -0.024088 18.95090 2.15259 2.98219 0.077669 0.093166 0.024088 9.10492 5.86789 3.07221 0.077669 -0.093166 0.024088 9.69155 5.86789 6.22349 -0.077669 -0.093166 -0.024088 3.57489 2.97765 3.18274 0.111561 -0.049015 0.052475 15.22157 2.97765 6.11295 -0.111561 -0.049015 -0.052475 25.06755 5.04283 6.02294 -0.111561 0.049015 -0.052475 13.42087 5.04283 3.09273 0.111561 0.049015 0.052475 12.14835 0.00000 7.91411 -0.019829 0.000000 -0.022194 6.64811 0.00000 1.38159 0.019829 0.000000 0.022194 1.78780 0.00000 1.92773 0.217969 0.000000 -0.022913 17.00866 0.00000 7.36797 -0.217969 0.000000 0.022913 0.77999 0.00000 3.06592 -0.107142 0.000000 0.046136 18.01647 0.00000 6.22977 0.107142 0.000000 -0.046136 10.85315 0.00000 7.00163 0.047108 0.000000 -0.018829 7.94332 0.00000 2.29406 -0.047108 0.000000 0.018829 9.36213 0.00000 7.39480 -0.079616 0.000000 -0.064501 9.43434 0.00000 1.90089 0.079616 0.000000 0.064501 4.17883 2.44258 6.81133 -0.006343 -0.016998 -0.017919 14.61764 2.44258 2.48436 0.006343 -0.016998 0.017919 24.46362 5.57791 2.39435 0.006343 0.016998 0.017919 14.02481 5.57791 6.72132 -0.006343 0.016998 -0.017919 3.01830 1.99775 5.81064 -0.015672 -0.062418 -0.010498 15.77817 1.99775 3.48506 0.015672 -0.062418 0.010498 25.62415 6.02274 3.39505 0.015672 0.062418 0.010498 12.86428 6.02274 5.72062 -0.015672 0.062418 -0.010498 21.11284 5.77973 1.13219 -0.083463 0.019717 -0.000369 17.37559 5.77973 7.98348 0.083463 0.019717 0.000369 7.52961 2.24075 8.07349 0.083463 -0.019717 0.000369 11.26686 2.24075 1.22221 -0.083463 -0.019717 -0.000369 20.31633 6.27843 2.36780 0.032236 0.000433 -0.073934 18.17210 6.27843 6.74787 -0.032236 0.000433 0.073934 8.32612 1.74205 6.83788 -0.032236 -0.000433 0.073934 10.47035 1.74205 2.45781 0.032236 -0.000433 -0.073934 20.33093 1.82672 5.66465 0.011692 -0.006012 -0.022481 18.15750 1.82672 3.45102 -0.011692 -0.006012 0.022481 8.31151 6.19377 3.54103 -0.011692 0.006012 0.022481 10.48495 6.19377 5.75467 0.011692 0.006012 -0.022481 19.34868 1.50098 6.83739 0.061672 0.011474 0.047413 19.13975 1.50098 2.27828 -0.061672 0.011474 -0.047413 9.29377 6.51950 2.36830 -0.061672 -0.011474 -0.047413 9.50270 6.51950 6.92740 0.061672 -0.011474 0.047413 3.69016 1.99830 3.09625 -0.026607 0.062271 -0.027396 15.10631 1.99830 6.19945 0.026607 0.062271 0.027396 24.95229 6.02219 6.10943 0.026607 -0.062271 0.027396 13.53614 6.02219 3.00624 -0.026607 -0.062271 -0.027396 22.42240 3.17117 2.52848 -0.074623 -0.002804 -0.043124 16.06602 3.17117 6.58719 0.074623 -0.002804 0.043124 6.22004 4.84932 6.67720 0.074623 0.002804 0.043124 12.57642 4.84932 2.61849 -0.074623 0.002804 -0.043124 13.10468 0.00000 7.63993 -0.032609 0.000000 0.033554 5.69179 0.00000 1.65577 0.032609 0.000000 -0.033554 12.08991 0.00000 8.89254 0.056208 0.000000 0.029761 6.70656 0.00000 0.40316 -0.056208 0.000000 -0.029761 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6317360520 eV energy without entropy= -688.6317360520 energy(sigma->0) = -688.63173605 d Force = 0.1040399E-02[-0.197E-03, 0.228E-02] d Energy = 0.1311442E-02-0.271E-03 d Force = 0.1481540E+01[ 0.150E+01, 0.147E+01] d Ewald = 0.3000898E+01-0.152E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3099278E-03 (-0.2743419E+00) number of electron 560.0000051 magnetization augmentation part 35.1352438 magnetization free energy = -0.676076567336E+03 energy without entropy= -0.676076567336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.5005578E-02 (-0.6428262E-02) number of electron 560.0000051 magnetization augmentation part 35.1426111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9249 0.9249 free energy = -0.676081572914E+03 energy without entropy= -0.676081572914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4279327E-03 (-0.1526690E-03) number of electron 560.0000051 magnetization augmentation part 35.1423828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4552 1.0551 1.8554 free energy = -0.676081144981E+03 energy without entropy= -0.676081144981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.5560475E-04 (-0.9605701E-04) number of electron 560.0000051 magnetization augmentation part 35.1402723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4481 2.3401 1.0021 1.0021 free energy = -0.676081089377E+03 energy without entropy= -0.676081089377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.5348869E-05 (-0.1686842E-04) number of electron 560.0000051 magnetization augmentation part 35.1408677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 2.5537 1.0840 1.0840 0.8017 free energy = -0.676081094726E+03 energy without entropy= -0.676081094726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2574299E-05 (-0.3280775E-05) number of electron 560.0000051 magnetization augmentation part 35.1408677 magnetization free energy = -0.676081097300E+03 energy without entropy= -0.676081097300E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3634 2 -35.3634 3 -35.0781 4 -35.0781 5 -34.8576 6 -34.8576 7 -34.8576 8 -34.8576 9 -38.8648 10 -39.4104 11 -38.8495 12 -38.8495 13 -38.8198 14 -38.8198 15 -38.8198 16 -38.8198 17 -94.9871 18 -94.9871 19 -94.9871 20 -94.9871 21 -94.7235 22 -94.7235 23 -94.7235 24 -94.7235 25 -93.8081 26 -93.8081 27 -93.5099 28 -93.5099 29 -93.1676 30 -93.1676 31 -93.1676 32 -93.1676 33 -74.2732 34 -74.2732 35 -74.2732 36 -74.2732 37 -74.4505 38 -74.4505 39 -74.4505 40 -74.4505 41 -74.5022 42 -74.5022 43 -74.5022 44 -74.5022 45 -74.6857 46 -74.6857 47 -74.6857 48 -74.6857 49 -74.4723 50 -74.4723 51 -74.4723 52 -74.4723 53 -74.3812 54 -74.3812 55 -74.3812 56 -74.3812 57 -74.5690 58 -74.5690 59 -74.5690 60 -74.5690 61 -74.0436 62 -74.0435 63 -74.0436 64 -74.0435 65 -75.5050 66 -75.5050 67 -74.6753 68 -74.6753 69 -75.0501 70 -75.0501 71 -75.0501 72 -75.0501 73 -74.5841 74 -74.5841 75 -74.5841 76 -74.5841 77 -75.0716 78 -75.0716 79 -75.0716 80 -75.0716 81 -74.9379 82 -74.9379 83 -74.9379 84 -74.9379 85 -74.9025 86 -74.9025 87 -38.8958 88 -38.8958 89 -39.2903 90 -39.2903 91 -37.7810 92 -37.7810 93 -38.7541 94 -38.7541 95 -38.1384 96 -38.1385 97 -38.1384 98 -38.1385 99 -38.6544 100 -38.6544 101 -38.6544 102 -38.6544 103 -37.9822 104 -37.9821 105 -37.9822 106 -37.9821 107 -38.2234 108 -38.2233 109 -38.2234 110 -38.2233 111 -38.7222 112 -38.7222 113 -38.7222 114 -38.7222 115 -38.7715 116 -38.7714 117 -38.7715 118 -38.7714 119 -38.4651 120 -38.4651 121 -38.4651 122 -38.4651 123 -38.2106 124 -38.2105 125 -38.2106 126 -38.2105 127 -38.3604 128 -38.3604 129 -38.5725 130 -38.5725 E-fermi : -0.0662 XC(G=0): -8.6411 alpha+bet : -7.8803 Fermi energy: -0.0662174287 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0860 2.00000 2 -28.0860 2.00000 3 -27.8136 2.00000 4 -27.8136 2.00000 5 -27.5922 2.00000 6 -27.5921 2.00000 7 -27.5858 2.00000 8 -27.5857 2.00000 9 -23.4526 2.00000 10 -23.4431 2.00000 11 -23.3859 2.00000 12 -23.3829 2.00000 13 -23.1455 2.00000 14 -23.1368 2.00000 15 -23.0790 2.00000 16 -23.0723 2.00000 17 -20.2715 2.00000 18 -20.2562 2.00000 19 -19.8051 2.00000 20 -19.7962 2.00000 21 -19.7831 2.00000 22 -19.7704 2.00000 23 -19.7645 2.00000 24 -19.7586 2.00000 25 -19.7447 2.00000 26 -19.7207 2.00000 27 -19.6677 2.00000 28 -19.6645 2.00000 29 -19.6247 2.00000 30 -19.6211 2.00000 31 -19.5530 2.00000 32 -19.5471 2.00000 33 -19.4895 2.00000 34 -19.4693 2.00000 35 -19.4599 2.00000 36 -19.4108 2.00000 37 -19.2799 2.00000 38 -19.2479 2.00000 39 -19.2046 2.00000 40 -19.2018 2.00000 41 -19.1943 2.00000 42 -19.1895 2.00000 43 -19.1591 2.00000 44 -19.1477 2.00000 45 -19.1420 2.00000 46 -19.1161 2.00000 47 -19.0915 2.00000 48 -19.0788 2.00000 49 -19.0323 2.00000 50 -19.0281 2.00000 51 -19.0132 2.00000 52 -18.9599 2.00000 53 -18.9393 2.00000 54 -18.9137 2.00000 55 -18.9119 2.00000 56 -18.8927 2.00000 57 -18.8702 2.00000 58 -18.8656 2.00000 59 -18.8442 2.00000 60 -18.8257 2.00000 61 -18.7843 2.00000 62 -18.7680 2.00000 63 -13.4900 2.00000 64 -13.4882 2.00000 65 -13.0609 2.00000 66 -13.0603 2.00000 67 -12.9384 2.00000 68 -12.9362 2.00000 69 -12.8068 2.00000 70 -12.8045 2.00000 71 -11.6114 2.00000 72 -11.6112 2.00000 73 -11.5823 2.00000 74 -11.5804 2.00000 75 -11.5587 2.00000 76 -11.5585 2.00000 77 -11.3549 2.00000 78 -11.3545 2.00000 79 -11.3108 2.00000 80 -11.3074 2.00000 81 -11.2982 2.00000 82 -11.2971 2.00000 83 -11.1785 2.00000 84 -11.1704 2.00000 85 -11.1410 2.00000 86 -11.1335 2.00000 87 -11.1098 2.00000 88 -11.1072 2.00000 89 -11.0897 2.00000 90 -11.0878 2.00000 91 -11.0861 2.00000 92 -11.0853 2.00000 93 -11.0725 2.00000 94 -11.0724 2.00000 95 -9.4877 2.00000 96 -9.3062 2.00000 97 -9.2732 2.00000 98 -9.1573 2.00000 99 -9.0906 2.00000 100 -8.8690 2.00000 101 -8.8467 2.00000 102 -8.6938 2.00000 103 -8.1558 2.00000 104 -8.1007 2.00000 105 -7.7897 2.00000 106 -7.7376 2.00000 107 -7.6764 2.00000 108 -7.6527 2.00000 109 -7.6466 2.00000 110 -7.6252 2.00000 111 -7.6207 2.00000 112 -7.5504 2.00000 113 -7.5289 2.00000 114 -7.5004 2.00000 115 -7.4991 2.00000 116 -7.4982 2.00000 117 -7.4576 2.00000 118 -7.4339 2.00000 119 -7.3794 2.00000 120 -7.3550 2.00000 121 -7.2376 2.00000 122 -7.1979 2.00000 123 -7.0961 2.00000 124 -7.0221 2.00000 125 -6.9955 2.00000 126 -6.9604 2.00000 127 -6.9344 2.00000 128 -6.8820 2.00000 129 -6.8123 2.00000 130 -6.7405 2.00000 131 -6.6333 2.00000 132 -6.6322 2.00000 133 -6.6184 2.00000 134 -6.6043 2.00000 135 -6.5272 2.00000 136 -6.4971 2.00000 137 -6.4254 2.00000 138 -6.3978 2.00000 139 -6.3621 2.00000 140 -6.2576 2.00000 141 -6.2352 2.00000 142 -6.1972 2.00000 143 -6.1090 2.00000 144 -6.0995 2.00000 145 -5.9817 2.00000 146 -5.9577 2.00000 147 -5.7705 2.00000 148 -5.7240 2.00000 149 -5.3601 2.00000 150 -5.3005 2.00000 151 -5.2906 2.00000 152 -5.2382 2.00000 153 -5.2127 2.00000 154 -5.1841 2.00000 155 -4.9441 2.00000 156 -4.8566 2.00000 157 -4.8435 2.00000 158 -4.6737 2.00000 159 -4.6602 2.00000 160 -4.6104 2.00000 161 -4.5477 2.00000 162 -4.4203 2.00000 163 -4.4148 2.00000 164 -4.3957 2.00000 165 -4.2690 2.00000 166 -4.2632 2.00000 167 -4.0678 2.00000 168 -4.0515 2.00000 169 -3.7755 2.00000 170 -3.6638 2.00000 171 -3.6500 2.00000 172 -3.6493 2.00000 173 -3.5574 2.00000 174 -3.5256 2.00000 175 -3.5155 2.00000 176 -3.4938 2.00000 177 -3.4719 2.00000 178 -3.4491 2.00000 179 -3.4141 2.00000 180 -3.3900 2.00000 181 -3.3682 2.00000 182 -3.3215 2.00000 183 -3.2916 2.00000 184 -3.2546 2.00000 185 -3.2484 2.00000 186 -3.2391 2.00000 187 -3.1956 2.00000 188 -3.1559 2.00000 189 -3.1087 2.00000 190 -3.0937 2.00000 191 -3.0406 2.00000 192 -3.0336 2.00000 193 -2.9835 2.00000 194 -2.9673 2.00000 195 -2.9501 2.00000 196 -2.8727 2.00000 197 -2.8693 2.00000 198 -2.8456 2.00000 199 -2.8119 2.00000 200 -2.7813 2.00000 201 -2.7433 2.00000 202 -2.6883 2.00000 203 -2.6144 2.00000 204 -2.5905 2.00000 205 -2.5843 2.00000 206 -2.5753 2.00000 207 -2.5386 2.00000 208 -2.5096 2.00000 209 -2.4300 2.00000 210 -2.3870 2.00000 211 -2.3691 2.00000 212 -2.3105 2.00000 213 -2.3079 2.00000 214 -2.2492 2.00000 215 -2.1541 2.00000 216 -2.1173 2.00000 217 -2.0668 2.00000 218 -2.0388 2.00000 219 -2.0270 2.00000 220 -1.9390 2.00000 221 -1.8786 2.00000 222 -1.8778 2.00000 223 -1.8050 2.00000 224 -1.8037 2.00000 225 -1.7955 2.00000 226 -1.7888 2.00000 227 -1.7585 2.00000 228 -1.7278 2.00000 229 -1.6788 2.00000 230 -1.6428 2.00000 231 -1.6216 2.00000 232 -1.5889 2.00000 233 -1.5642 2.00000 234 -1.5353 2.00000 235 -1.4988 2.00000 236 -1.4815 2.00000 237 -1.3636 2.00000 238 -1.3549 2.00000 239 -1.3427 2.00000 240 -1.3164 2.00000 241 -1.2514 2.00000 242 -1.2457 2.00000 243 -1.2428 2.00000 244 -1.2334 2.00000 245 -1.2204 2.00000 246 -1.1616 2.00000 247 -1.1593 2.00000 248 -1.1473 2.00000 249 -1.1230 2.00000 250 -1.0950 2.00000 251 -1.0880 2.00000 252 -1.0228 2.00000 253 -1.0082 2.00000 254 -0.9949 2.00000 255 -0.9944 2.00000 256 -0.9657 2.00000 257 -0.9620 2.00000 258 -0.9478 2.00000 259 -0.9200 2.00000 260 -0.9061 2.00000 261 -0.9032 2.00000 262 -0.8860 2.00000 263 -0.8674 2.00000 264 -0.8384 2.00000 265 -0.8376 2.00000 266 -0.8330 2.00000 267 -0.8325 2.00000 268 -0.7937 2.00000 269 -0.7861 2.00000 270 -0.7638 2.00000 271 -0.7269 2.00000 272 -0.7025 2.00000 273 -0.6953 2.00000 274 -0.6710 2.00000 275 -0.5905 2.00000 276 -0.5786 2.00000 277 -0.5703 2.00000 278 -0.5603 2.00000 279 -0.4374 2.00000 280 -0.4113 2.00000 281 4.6135 0.00000 282 5.7599 0.00000 283 5.8843 0.00000 284 6.3213 0.00000 285 6.4937 0.00000 286 6.5418 0.00000 287 6.5422 0.00000 288 6.7060 0.00000 289 6.7650 0.00000 290 6.8163 0.00000 291 7.0328 0.00000 292 7.0721 0.00000 293 7.0774 0.00000 294 7.1502 0.00000 295 7.2557 0.00000 296 7.2668 0.00000 297 7.3518 0.00000 298 7.4204 0.00000 299 7.4391 0.00000 300 7.5522 0.00000 301 7.6703 0.00000 302 7.7022 0.00000 303 7.7022 0.00000 304 7.7146 0.00000 305 7.8117 0.00000 306 7.8138 0.00000 307 7.8477 0.00000 308 7.8576 0.00000 309 7.8890 0.00000 310 7.9791 0.00000 311 7.9922 0.00000 312 7.9960 0.00000 313 8.0313 0.00000 314 8.0863 0.00000 315 8.1283 0.00000 316 8.1655 0.00000 317 8.1833 0.00000 318 8.1926 0.00000 319 8.2153 0.00000 320 8.2466 0.00000 321 8.2619 0.00000 322 8.2639 0.00000 323 8.3013 0.00000 324 8.3421 0.00000 325 8.4194 0.00000 326 8.4381 0.00000 327 8.5377 0.00000 328 8.5393 0.00000 329 8.5485 0.00000 330 8.6106 0.00000 331 8.6425 0.00000 332 8.6492 0.00000 333 8.6759 0.00000 334 8.6863 0.00000 335 8.7341 0.00000 336 8.7689 0.00000 337 8.7744 0.00000 338 8.7962 0.00000 339 8.8121 0.00000 340 8.8216 0.00000 341 8.8899 0.00000 342 8.8931 0.00000 343 8.8993 0.00000 344 9.0210 0.00000 345 9.0320 0.00000 346 9.0460 0.00000 347 9.0584 0.00000 348 9.0651 0.00000 349 9.0978 0.00000 350 9.1637 0.00000 351 9.1836 0.00000 352 9.2419 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0860 2.00000 2 -28.0860 2.00000 3 -27.8136 2.00000 4 -27.8136 2.00000 5 -27.5921 2.00000 6 -27.5921 2.00000 7 -27.5857 2.00000 8 -27.5857 2.00000 9 -23.4518 2.00000 10 -23.4440 2.00000 11 -23.3867 2.00000 12 -23.3821 2.00000 13 -23.1460 2.00000 14 -23.1363 2.00000 15 -23.0785 2.00000 16 -23.0728 2.00000 17 -20.2715 2.00000 18 -20.2561 2.00000 19 -19.8072 2.00000 20 -19.7870 2.00000 21 -19.7853 2.00000 22 -19.7767 2.00000 23 -19.7676 2.00000 24 -19.7507 2.00000 25 -19.7462 2.00000 26 -19.7219 2.00000 27 -19.6660 2.00000 28 -19.6658 2.00000 29 -19.6242 2.00000 30 -19.6236 2.00000 31 -19.5501 2.00000 32 -19.5495 2.00000 33 -19.4892 2.00000 34 -19.4703 2.00000 35 -19.4586 2.00000 36 -19.4111 2.00000 37 -19.2746 2.00000 38 -19.2531 2.00000 39 -19.2081 2.00000 40 -19.1976 2.00000 41 -19.1926 2.00000 42 -19.1923 2.00000 43 -19.1598 2.00000 44 -19.1477 2.00000 45 -19.1408 2.00000 46 -19.1125 2.00000 47 -19.0965 2.00000 48 -19.0791 2.00000 49 -19.0278 2.00000 50 -19.0244 2.00000 51 -19.0185 2.00000 52 -18.9611 2.00000 53 -18.9395 2.00000 54 -18.9131 2.00000 55 -18.9128 2.00000 56 -18.8923 2.00000 57 -18.8689 2.00000 58 -18.8668 2.00000 59 -18.8433 2.00000 60 -18.8262 2.00000 61 -18.7848 2.00000 62 -18.7677 2.00000 63 -13.4892 2.00000 64 -13.4890 2.00000 65 -13.0609 2.00000 66 -13.0603 2.00000 67 -12.9376 2.00000 68 -12.9370 2.00000 69 -12.8058 2.00000 70 -12.8053 2.00000 71 -11.6116 2.00000 72 -11.6111 2.00000 73 -11.5818 2.00000 74 -11.5809 2.00000 75 -11.5586 2.00000 76 -11.5585 2.00000 77 -11.3547 2.00000 78 -11.3547 2.00000 79 -11.3099 2.00000 80 -11.3089 2.00000 81 -11.2980 2.00000 82 -11.2973 2.00000 83 -11.1749 2.00000 84 -11.1746 2.00000 85 -11.1369 2.00000 86 -11.1369 2.00000 87 -11.1085 2.00000 88 -11.1084 2.00000 89 -11.0891 2.00000 90 -11.0886 2.00000 91 -11.0859 2.00000 92 -11.0856 2.00000 93 -11.0726 2.00000 94 -11.0725 2.00000 95 -9.4657 2.00000 96 -9.3658 2.00000 97 -9.2507 2.00000 98 -9.1406 2.00000 99 -9.0620 2.00000 100 -8.9168 2.00000 101 -8.8277 2.00000 102 -8.6988 2.00000 103 -8.1553 2.00000 104 -8.1016 2.00000 105 -7.7818 2.00000 106 -7.7499 2.00000 107 -7.6688 2.00000 108 -7.6644 2.00000 109 -7.6545 2.00000 110 -7.6272 2.00000 111 -7.5837 2.00000 112 -7.5751 2.00000 113 -7.5170 2.00000 114 -7.5164 2.00000 115 -7.4840 2.00000 116 -7.4819 2.00000 117 -7.4305 2.00000 118 -7.4242 2.00000 119 -7.3928 2.00000 120 -7.3794 2.00000 121 -7.1921 2.00000 122 -7.1662 2.00000 123 -7.1312 2.00000 124 -7.0926 2.00000 125 -7.0390 2.00000 126 -6.9974 2.00000 127 -6.9241 2.00000 128 -6.8696 2.00000 129 -6.7333 2.00000 130 -6.7142 2.00000 131 -6.6909 2.00000 132 -6.6508 2.00000 133 -6.5942 2.00000 134 -6.5447 2.00000 135 -6.5240 2.00000 136 -6.4999 2.00000 137 -6.4583 2.00000 138 -6.4236 2.00000 139 -6.3414 2.00000 140 -6.2775 2.00000 141 -6.2245 2.00000 142 -6.1985 2.00000 143 -6.1033 2.00000 144 -6.1014 2.00000 145 -5.9865 2.00000 146 -5.9505 2.00000 147 -5.7643 2.00000 148 -5.7313 2.00000 149 -5.3446 2.00000 150 -5.3134 2.00000 151 -5.2857 2.00000 152 -5.2307 2.00000 153 -5.2289 2.00000 154 -5.1952 2.00000 155 -4.9038 2.00000 156 -4.8935 2.00000 157 -4.7817 2.00000 158 -4.7366 2.00000 159 -4.6447 2.00000 160 -4.6250 2.00000 161 -4.4980 2.00000 162 -4.4446 2.00000 163 -4.4166 2.00000 164 -4.4048 2.00000 165 -4.2753 2.00000 166 -4.2637 2.00000 167 -4.0750 2.00000 168 -4.0449 2.00000 169 -3.7931 2.00000 170 -3.6771 2.00000 171 -3.6320 2.00000 172 -3.6274 2.00000 173 -3.5575 2.00000 174 -3.5401 2.00000 175 -3.5147 2.00000 176 -3.5047 2.00000 177 -3.4759 2.00000 178 -3.4605 2.00000 179 -3.4270 2.00000 180 -3.4068 2.00000 181 -3.3520 2.00000 182 -3.3244 2.00000 183 -3.2669 2.00000 184 -3.2651 2.00000 185 -3.2286 2.00000 186 -3.2151 2.00000 187 -3.1930 2.00000 188 -3.1469 2.00000 189 -3.1214 2.00000 190 -3.1047 2.00000 191 -3.0470 2.00000 192 -3.0006 2.00000 193 -2.9861 2.00000 194 -2.9525 2.00000 195 -2.9476 2.00000 196 -2.9260 2.00000 197 -2.8682 2.00000 198 -2.8637 2.00000 199 -2.8225 2.00000 200 -2.7577 2.00000 201 -2.7167 2.00000 202 -2.6906 2.00000 203 -2.6008 2.00000 204 -2.5931 2.00000 205 -2.5844 2.00000 206 -2.5731 2.00000 207 -2.5296 2.00000 208 -2.5164 2.00000 209 -2.4292 2.00000 210 -2.4015 2.00000 211 -2.3408 2.00000 212 -2.3374 2.00000 213 -2.2775 2.00000 214 -2.2676 2.00000 215 -2.1460 2.00000 216 -2.1065 2.00000 217 -2.0774 2.00000 218 -2.0596 2.00000 219 -2.0195 2.00000 220 -1.9637 2.00000 221 -1.9003 2.00000 222 -1.8884 2.00000 223 -1.8209 2.00000 224 -1.8050 2.00000 225 -1.7644 2.00000 226 -1.7494 2.00000 227 -1.7461 2.00000 228 -1.7003 2.00000 229 -1.6908 2.00000 230 -1.6645 2.00000 231 -1.6434 2.00000 232 -1.5757 2.00000 233 -1.5572 2.00000 234 -1.5302 2.00000 235 -1.5015 2.00000 236 -1.4774 2.00000 237 -1.3714 2.00000 238 -1.3384 2.00000 239 -1.3301 2.00000 240 -1.3099 2.00000 241 -1.2749 2.00000 242 -1.2561 2.00000 243 -1.2535 2.00000 244 -1.2431 2.00000 245 -1.2093 2.00000 246 -1.1646 2.00000 247 -1.1615 2.00000 248 -1.1441 2.00000 249 -1.1101 2.00000 250 -1.0929 2.00000 251 -1.0675 2.00000 252 -1.0545 2.00000 253 -1.0364 2.00000 254 -1.0242 2.00000 255 -0.9720 2.00000 256 -0.9684 2.00000 257 -0.9530 2.00000 258 -0.9378 2.00000 259 -0.9298 2.00000 260 -0.9084 2.00000 261 -0.8845 2.00000 262 -0.8766 2.00000 263 -0.8546 2.00000 264 -0.8508 2.00000 265 -0.8324 2.00000 266 -0.8194 2.00000 267 -0.8095 2.00000 268 -0.8044 2.00000 269 -0.7753 2.00000 270 -0.7643 2.00000 271 -0.7497 2.00000 272 -0.7396 2.00000 273 -0.6913 2.00000 274 -0.6687 2.00000 275 -0.6235 2.00000 276 -0.5731 2.00000 277 -0.5647 2.00000 278 -0.5168 2.00000 279 -0.4432 2.00000 280 -0.4283 2.00000 281 4.9283 0.00000 282 5.1800 0.00000 283 6.0443 0.00000 284 6.1991 0.00000 285 6.4326 0.00000 286 6.5860 0.00000 287 6.5992 0.00000 288 6.6588 0.00000 289 6.8610 0.00000 290 6.8991 0.00000 291 7.0693 0.00000 292 7.0876 0.00000 293 7.2149 0.00000 294 7.2476 0.00000 295 7.2738 0.00000 296 7.3274 0.00000 297 7.3594 0.00000 298 7.4529 0.00000 299 7.4565 0.00000 300 7.5181 0.00000 301 7.6240 0.00000 302 7.6564 0.00000 303 7.6775 0.00000 304 7.7056 0.00000 305 7.7382 0.00000 306 7.7800 0.00000 307 7.8541 0.00000 308 7.8766 0.00000 309 7.9074 0.00000 310 7.9637 0.00000 311 7.9663 0.00000 312 7.9909 0.00000 313 8.0068 0.00000 314 8.0732 0.00000 315 8.0809 0.00000 316 8.1474 0.00000 317 8.1492 0.00000 318 8.1582 0.00000 319 8.2227 0.00000 320 8.2335 0.00000 321 8.2926 0.00000 322 8.2993 0.00000 323 8.3824 0.00000 324 8.3905 0.00000 325 8.3952 0.00000 326 8.4373 0.00000 327 8.4623 0.00000 328 8.4752 0.00000 329 8.5342 0.00000 330 8.5509 0.00000 331 8.5673 0.00000 332 8.6225 0.00000 333 8.6554 0.00000 334 8.6594 0.00000 335 8.7264 0.00000 336 8.7417 0.00000 337 8.7674 0.00000 338 8.8102 0.00000 339 8.8570 0.00000 340 8.8901 0.00000 341 8.9254 0.00000 342 8.9317 0.00000 343 8.9806 0.00000 344 8.9853 0.00000 345 9.0000 0.00000 346 9.0012 0.00000 347 9.0842 0.00000 348 9.1370 0.00000 349 9.1410 0.00000 350 9.1758 0.00000 351 9.1952 0.00000 352 9.2114 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0860 2.00000 2 -28.0860 2.00000 3 -27.8136 2.00000 4 -27.8136 2.00000 5 -27.5922 2.00000 6 -27.5921 2.00000 7 -27.5858 2.00000 8 -27.5857 2.00000 9 -23.4510 2.00000 10 -23.4448 2.00000 11 -23.3877 2.00000 12 -23.3812 2.00000 13 -23.1465 2.00000 14 -23.1359 2.00000 15 -23.0780 2.00000 16 -23.0733 2.00000 17 -20.2716 2.00000 18 -20.2561 2.00000 19 -19.8061 2.00000 20 -19.7843 2.00000 21 -19.7803 2.00000 22 -19.7750 2.00000 23 -19.7745 2.00000 24 -19.7574 2.00000 25 -19.7477 2.00000 26 -19.7170 2.00000 27 -19.6662 2.00000 28 -19.6655 2.00000 29 -19.6293 2.00000 30 -19.6203 2.00000 31 -19.5504 2.00000 32 -19.5491 2.00000 33 -19.4890 2.00000 34 -19.4713 2.00000 35 -19.4580 2.00000 36 -19.4108 2.00000 37 -19.2690 2.00000 38 -19.2569 2.00000 39 -19.2144 2.00000 40 -19.1972 2.00000 41 -19.1943 2.00000 42 -19.1879 2.00000 43 -19.1563 2.00000 44 -19.1516 2.00000 45 -19.1364 2.00000 46 -19.1182 2.00000 47 -19.1013 2.00000 48 -19.0680 2.00000 49 -19.0270 2.00000 50 -19.0238 2.00000 51 -19.0235 2.00000 52 -18.9614 2.00000 53 -18.9398 2.00000 54 -18.9134 2.00000 55 -18.9123 2.00000 56 -18.8919 2.00000 57 -18.8682 2.00000 58 -18.8677 2.00000 59 -18.8425 2.00000 60 -18.8268 2.00000 61 -18.7854 2.00000 62 -18.7673 2.00000 63 -13.4897 2.00000 64 -13.4885 2.00000 65 -13.0614 2.00000 66 -13.0597 2.00000 67 -12.9378 2.00000 68 -12.9366 2.00000 69 -12.8071 2.00000 70 -12.8039 2.00000 71 -11.6118 2.00000 72 -11.6110 2.00000 73 -11.5815 2.00000 74 -11.5812 2.00000 75 -11.5588 2.00000 76 -11.5584 2.00000 77 -11.3548 2.00000 78 -11.3545 2.00000 79 -11.3099 2.00000 80 -11.3087 2.00000 81 -11.2981 2.00000 82 -11.2977 2.00000 83 -11.1788 2.00000 84 -11.1697 2.00000 85 -11.1405 2.00000 86 -11.1348 2.00000 87 -11.1101 2.00000 88 -11.1068 2.00000 89 -11.0902 2.00000 90 -11.0871 2.00000 91 -11.0862 2.00000 92 -11.0856 2.00000 93 -11.0726 2.00000 94 -11.0725 2.00000 95 -9.4902 2.00000 96 -9.2952 2.00000 97 -9.2581 2.00000 98 -9.1290 2.00000 99 -9.1141 2.00000 100 -8.9072 2.00000 101 -8.8893 2.00000 102 -8.6366 2.00000 103 -8.1548 2.00000 104 -8.1057 2.00000 105 -7.7742 2.00000 106 -7.7549 2.00000 107 -7.6821 2.00000 108 -7.6779 2.00000 109 -7.6526 2.00000 110 -7.6174 2.00000 111 -7.6153 2.00000 112 -7.5443 2.00000 113 -7.5131 2.00000 114 -7.4925 2.00000 115 -7.4815 2.00000 116 -7.4792 2.00000 117 -7.4667 2.00000 118 -7.3911 2.00000 119 -7.3869 2.00000 120 -7.3865 2.00000 121 -7.2297 2.00000 122 -7.1796 2.00000 123 -7.1360 2.00000 124 -7.0598 2.00000 125 -7.0260 2.00000 126 -6.9780 2.00000 127 -6.9354 2.00000 128 -6.8425 2.00000 129 -6.8338 2.00000 130 -6.7511 2.00000 131 -6.6188 2.00000 132 -6.6099 2.00000 133 -6.5961 2.00000 134 -6.5454 2.00000 135 -6.5151 2.00000 136 -6.5055 2.00000 137 -6.4638 2.00000 138 -6.4384 2.00000 139 -6.3577 2.00000 140 -6.2644 2.00000 141 -6.2260 2.00000 142 -6.1915 2.00000 143 -6.1111 2.00000 144 -6.0978 2.00000 145 -5.9941 2.00000 146 -5.9409 2.00000 147 -5.7580 2.00000 148 -5.7384 2.00000 149 -5.3591 2.00000 150 -5.2976 2.00000 151 -5.2663 2.00000 152 -5.2644 2.00000 153 -5.2131 2.00000 154 -5.1954 2.00000 155 -4.9287 2.00000 156 -4.8728 2.00000 157 -4.7712 2.00000 158 -4.7113 2.00000 159 -4.6876 2.00000 160 -4.6070 2.00000 161 -4.4981 2.00000 162 -4.4755 2.00000 163 -4.4166 2.00000 164 -4.3824 2.00000 165 -4.2804 2.00000 166 -4.2672 2.00000 167 -4.0744 2.00000 168 -4.0433 2.00000 169 -3.8071 2.00000 170 -3.6512 2.00000 171 -3.6473 2.00000 172 -3.6372 2.00000 173 -3.5530 2.00000 174 -3.5360 2.00000 175 -3.5148 2.00000 176 -3.5108 2.00000 177 -3.4754 2.00000 178 -3.4315 2.00000 179 -3.4282 2.00000 180 -3.4218 2.00000 181 -3.3769 2.00000 182 -3.3110 2.00000 183 -3.2727 2.00000 184 -3.2647 2.00000 185 -3.2254 2.00000 186 -3.2154 2.00000 187 -3.1631 2.00000 188 -3.1543 2.00000 189 -3.1542 2.00000 190 -3.0907 2.00000 191 -3.0367 2.00000 192 -3.0364 2.00000 193 -2.9740 2.00000 194 -2.9593 2.00000 195 -2.9249 2.00000 196 -2.9091 2.00000 197 -2.8956 2.00000 198 -2.8566 2.00000 199 -2.7769 2.00000 200 -2.7471 2.00000 201 -2.7329 2.00000 202 -2.6748 2.00000 203 -2.6054 2.00000 204 -2.5977 2.00000 205 -2.5886 2.00000 206 -2.5819 2.00000 207 -2.5553 2.00000 208 -2.4900 2.00000 209 -2.4241 2.00000 210 -2.4111 2.00000 211 -2.3872 2.00000 212 -2.2967 2.00000 213 -2.2764 2.00000 214 -2.2573 2.00000 215 -2.1646 2.00000 216 -2.0986 2.00000 217 -2.0577 2.00000 218 -2.0537 2.00000 219 -2.0487 2.00000 220 -1.9656 2.00000 221 -1.8827 2.00000 222 -1.8557 2.00000 223 -1.8301 2.00000 224 -1.7997 2.00000 225 -1.7978 2.00000 226 -1.7624 2.00000 227 -1.7590 2.00000 228 -1.7335 2.00000 229 -1.6750 2.00000 230 -1.6555 2.00000 231 -1.6339 2.00000 232 -1.5629 2.00000 233 -1.5596 2.00000 234 -1.5310 2.00000 235 -1.5083 2.00000 236 -1.4695 2.00000 237 -1.3720 2.00000 238 -1.3409 2.00000 239 -1.3273 2.00000 240 -1.3100 2.00000 241 -1.3090 2.00000 242 -1.2412 2.00000 243 -1.2410 2.00000 244 -1.2347 2.00000 245 -1.2335 2.00000 246 -1.1718 2.00000 247 -1.1602 2.00000 248 -1.1336 2.00000 249 -1.1144 2.00000 250 -1.0705 2.00000 251 -1.0648 2.00000 252 -1.0516 2.00000 253 -1.0145 2.00000 254 -1.0120 2.00000 255 -0.9935 2.00000 256 -0.9807 2.00000 257 -0.9654 2.00000 258 -0.9467 2.00000 259 -0.9065 2.00000 260 -0.8995 2.00000 261 -0.8944 2.00000 262 -0.8738 2.00000 263 -0.8703 2.00000 264 -0.8660 2.00000 265 -0.8375 2.00000 266 -0.8300 2.00000 267 -0.8041 2.00000 268 -0.8003 2.00000 269 -0.7770 2.00000 270 -0.7493 2.00000 271 -0.7431 2.00000 272 -0.7323 2.00000 273 -0.7033 2.00000 274 -0.6674 2.00000 275 -0.6182 2.00000 276 -0.5882 2.00000 277 -0.5616 2.00000 278 -0.5294 2.00000 279 -0.4339 2.00000 280 -0.4200 2.00000 281 5.1089 0.00000 282 5.3343 0.00000 283 5.4696 0.00000 284 6.0808 0.00000 285 6.4087 0.00000 286 6.5785 0.00000 287 6.7474 0.00000 288 6.8768 0.00000 289 6.9022 0.00000 290 6.9296 0.00000 291 7.0742 0.00000 292 7.1151 0.00000 293 7.2839 0.00000 294 7.3002 0.00000 295 7.3092 0.00000 296 7.3425 0.00000 297 7.3592 0.00000 298 7.4588 0.00000 299 7.4665 0.00000 300 7.4822 0.00000 301 7.5227 0.00000 302 7.6407 0.00000 303 7.6793 0.00000 304 7.7229 0.00000 305 7.7753 0.00000 306 7.8219 0.00000 307 7.8246 0.00000 308 7.8763 0.00000 309 7.9234 0.00000 310 7.9261 0.00000 311 7.9639 0.00000 312 7.9901 0.00000 313 7.9960 0.00000 314 8.0141 0.00000 315 8.0898 0.00000 316 8.1132 0.00000 317 8.1606 0.00000 318 8.2085 0.00000 319 8.2104 0.00000 320 8.2468 0.00000 321 8.2779 0.00000 322 8.2927 0.00000 323 8.3582 0.00000 324 8.3843 0.00000 325 8.4106 0.00000 326 8.4120 0.00000 327 8.4543 0.00000 328 8.5360 0.00000 329 8.5599 0.00000 330 8.5614 0.00000 331 8.5936 0.00000 332 8.6081 0.00000 333 8.6327 0.00000 334 8.6620 0.00000 335 8.7060 0.00000 336 8.7074 0.00000 337 8.7753 0.00000 338 8.7902 0.00000 339 8.8215 0.00000 340 8.8231 0.00000 341 8.8345 0.00000 342 8.8447 0.00000 343 8.9314 0.00000 344 8.9409 0.00000 345 8.9855 0.00000 346 8.9992 0.00000 347 9.0244 0.00000 348 9.1683 0.00000 349 9.1865 0.00000 350 9.2054 0.00000 351 9.2089 0.00000 352 9.2192 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0860 2.00000 2 -28.0860 2.00000 3 -27.8136 2.00000 4 -27.8136 2.00000 5 -27.5921 2.00000 6 -27.5921 2.00000 7 -27.5858 2.00000 8 -27.5857 2.00000 9 -23.4523 2.00000 10 -23.4429 2.00000 11 -23.3857 2.00000 12 -23.3828 2.00000 13 -23.1458 2.00000 14 -23.1371 2.00000 15 -23.0791 2.00000 16 -23.0724 2.00000 17 -20.2642 2.00000 18 -20.2637 2.00000 19 -19.8214 2.00000 20 -19.8010 2.00000 21 -19.7838 2.00000 22 -19.7637 2.00000 23 -19.7608 2.00000 24 -19.7518 2.00000 25 -19.7465 2.00000 26 -19.7082 2.00000 27 -19.6635 2.00000 28 -19.6633 2.00000 29 -19.6276 2.00000 30 -19.6222 2.00000 31 -19.5516 2.00000 32 -19.5472 2.00000 33 -19.4952 2.00000 34 -19.4728 2.00000 35 -19.4679 2.00000 36 -19.3983 2.00000 37 -19.2765 2.00000 38 -19.2461 2.00000 39 -19.2043 2.00000 40 -19.2023 2.00000 41 -19.1941 2.00000 42 -19.1899 2.00000 43 -19.1582 2.00000 44 -19.1483 2.00000 45 -19.1443 2.00000 46 -19.0977 2.00000 47 -19.0924 2.00000 48 -19.0714 2.00000 49 -19.0623 2.00000 50 -19.0223 2.00000 51 -19.0108 2.00000 52 -18.9619 2.00000 53 -18.9418 2.00000 54 -18.9136 2.00000 55 -18.9133 2.00000 56 -18.8934 2.00000 57 -18.8699 2.00000 58 -18.8679 2.00000 59 -18.8443 2.00000 60 -18.8248 2.00000 61 -18.7840 2.00000 62 -18.7677 2.00000 63 -13.4929 2.00000 64 -13.4920 2.00000 65 -13.0550 2.00000 66 -13.0541 2.00000 67 -12.9386 2.00000 68 -12.9359 2.00000 69 -12.8074 2.00000 70 -12.8033 2.00000 71 -11.6123 2.00000 72 -11.6114 2.00000 73 -11.5823 2.00000 74 -11.5809 2.00000 75 -11.5619 2.00000 76 -11.5612 2.00000 77 -11.3550 2.00000 78 -11.3547 2.00000 79 -11.3111 2.00000 80 -11.3074 2.00000 81 -11.2982 2.00000 82 -11.2969 2.00000 83 -11.1798 2.00000 84 -11.1713 2.00000 85 -11.1409 2.00000 86 -11.1333 2.00000 87 -11.1101 2.00000 88 -11.1069 2.00000 89 -11.0887 2.00000 90 -11.0879 2.00000 91 -11.0868 2.00000 92 -11.0856 2.00000 93 -11.0727 2.00000 94 -11.0714 2.00000 95 -9.4225 2.00000 96 -9.2345 2.00000 97 -9.2267 2.00000 98 -9.2052 2.00000 99 -9.0320 2.00000 100 -8.9568 2.00000 101 -8.9446 2.00000 102 -8.7556 2.00000 103 -8.1416 2.00000 104 -8.1183 2.00000 105 -7.8187 2.00000 106 -7.7629 2.00000 107 -7.6567 2.00000 108 -7.6540 2.00000 109 -7.6392 2.00000 110 -7.6366 2.00000 111 -7.5783 2.00000 112 -7.5742 2.00000 113 -7.5503 2.00000 114 -7.5038 2.00000 115 -7.4991 2.00000 116 -7.4797 2.00000 117 -7.4676 2.00000 118 -7.4182 2.00000 119 -7.4053 2.00000 120 -7.3102 2.00000 121 -7.2158 2.00000 122 -7.2080 2.00000 123 -7.1490 2.00000 124 -7.0869 2.00000 125 -6.9838 2.00000 126 -6.8993 2.00000 127 -6.8924 2.00000 128 -6.8737 2.00000 129 -6.7469 2.00000 130 -6.7085 2.00000 131 -6.7025 2.00000 132 -6.6358 2.00000 133 -6.5730 2.00000 134 -6.5719 2.00000 135 -6.5537 2.00000 136 -6.4971 2.00000 137 -6.3770 2.00000 138 -6.3532 2.00000 139 -6.3403 2.00000 140 -6.3000 2.00000 141 -6.2957 2.00000 142 -6.1768 2.00000 143 -6.1603 2.00000 144 -6.1352 2.00000 145 -5.9654 2.00000 146 -5.9621 2.00000 147 -5.7634 2.00000 148 -5.7166 2.00000 149 -5.3753 2.00000 150 -5.2861 2.00000 151 -5.2763 2.00000 152 -5.2345 2.00000 153 -5.2041 2.00000 154 -5.1542 2.00000 155 -4.9696 2.00000 156 -4.8772 2.00000 157 -4.8178 2.00000 158 -4.6835 2.00000 159 -4.6156 2.00000 160 -4.6153 2.00000 161 -4.5559 2.00000 162 -4.4495 2.00000 163 -4.4256 2.00000 164 -4.3776 2.00000 165 -4.2463 2.00000 166 -4.2017 2.00000 167 -4.1522 2.00000 168 -4.1242 2.00000 169 -3.7706 2.00000 170 -3.7438 2.00000 171 -3.7143 2.00000 172 -3.6191 2.00000 173 -3.5573 2.00000 174 -3.5502 2.00000 175 -3.4852 2.00000 176 -3.4498 2.00000 177 -3.4429 2.00000 178 -3.4135 2.00000 179 -3.3917 2.00000 180 -3.3823 2.00000 181 -3.2989 2.00000 182 -3.2877 2.00000 183 -3.2479 2.00000 184 -3.2248 2.00000 185 -3.1962 2.00000 186 -3.1846 2.00000 187 -3.1672 2.00000 188 -3.1291 2.00000 189 -3.0946 2.00000 190 -3.0937 2.00000 191 -3.0919 2.00000 192 -3.0245 2.00000 193 -2.9935 2.00000 194 -2.9810 2.00000 195 -2.9666 2.00000 196 -2.8757 2.00000 197 -2.8706 2.00000 198 -2.8682 2.00000 199 -2.8343 2.00000 200 -2.8133 2.00000 201 -2.7470 2.00000 202 -2.6805 2.00000 203 -2.6625 2.00000 204 -2.6451 2.00000 205 -2.6408 2.00000 206 -2.6090 2.00000 207 -2.5742 2.00000 208 -2.5532 2.00000 209 -2.4105 2.00000 210 -2.3929 2.00000 211 -2.3311 2.00000 212 -2.2977 2.00000 213 -2.2686 2.00000 214 -2.2523 2.00000 215 -2.2257 2.00000 216 -2.1340 2.00000 217 -2.0999 2.00000 218 -2.0379 2.00000 219 -1.9846 2.00000 220 -1.9073 2.00000 221 -1.8792 2.00000 222 -1.8172 2.00000 223 -1.8146 2.00000 224 -1.7995 2.00000 225 -1.7762 2.00000 226 -1.7688 2.00000 227 -1.6981 2.00000 228 -1.6747 2.00000 229 -1.6559 2.00000 230 -1.6421 2.00000 231 -1.6256 2.00000 232 -1.6245 2.00000 233 -1.5824 2.00000 234 -1.5822 2.00000 235 -1.5285 2.00000 236 -1.4997 2.00000 237 -1.3586 2.00000 238 -1.3463 2.00000 239 -1.3198 2.00000 240 -1.2957 2.00000 241 -1.2777 2.00000 242 -1.2546 2.00000 243 -1.2427 2.00000 244 -1.2227 2.00000 245 -1.2111 2.00000 246 -1.1699 2.00000 247 -1.1345 2.00000 248 -1.1257 2.00000 249 -1.1254 2.00000 250 -1.1125 2.00000 251 -1.0852 2.00000 252 -1.0245 2.00000 253 -1.0075 2.00000 254 -0.9996 2.00000 255 -0.9927 2.00000 256 -0.9805 2.00000 257 -0.9596 2.00000 258 -0.9453 2.00000 259 -0.9321 2.00000 260 -0.9198 2.00000 261 -0.9141 2.00000 262 -0.8926 2.00000 263 -0.8850 2.00000 264 -0.8663 2.00000 265 -0.8601 2.00000 266 -0.8303 2.00000 267 -0.8201 2.00000 268 -0.8038 2.00000 269 -0.7966 2.00000 270 -0.7912 2.00000 271 -0.7895 2.00000 272 -0.7030 2.00000 273 -0.6839 2.00000 274 -0.6587 2.00000 275 -0.5925 2.00000 276 -0.5735 2.00000 277 -0.5705 2.00000 278 -0.5579 2.00000 279 -0.4410 2.00000 280 -0.4040 2.00000 281 5.1653 0.00000 282 5.4228 0.00000 283 6.1234 0.00000 284 6.1710 0.00000 285 6.2068 0.00000 286 6.4045 0.00000 287 6.7519 0.00000 288 6.7747 0.00000 289 6.8394 0.00000 290 6.8627 0.00000 291 6.9076 0.00000 292 7.0276 0.00000 293 7.0601 0.00000 294 7.1276 0.00000 295 7.1402 0.00000 296 7.2595 0.00000 297 7.3502 0.00000 298 7.3581 0.00000 299 7.4136 0.00000 300 7.5680 0.00000 301 7.6122 0.00000 302 7.6384 0.00000 303 7.6766 0.00000 304 7.7127 0.00000 305 7.7246 0.00000 306 7.7445 0.00000 307 7.7809 0.00000 308 7.8036 0.00000 309 7.9509 0.00000 310 7.9521 0.00000 311 7.9746 0.00000 312 8.0103 0.00000 313 8.0309 0.00000 314 8.0553 0.00000 315 8.0752 0.00000 316 8.1320 0.00000 317 8.1853 0.00000 318 8.2120 0.00000 319 8.2235 0.00000 320 8.2405 0.00000 321 8.2637 0.00000 322 8.3035 0.00000 323 8.4027 0.00000 324 8.4447 0.00000 325 8.4688 0.00000 326 8.4754 0.00000 327 8.5417 0.00000 328 8.5846 0.00000 329 8.5992 0.00000 330 8.6371 0.00000 331 8.6507 0.00000 332 8.7142 0.00000 333 8.7443 0.00000 334 8.7849 0.00000 335 8.8154 0.00000 336 8.8281 0.00000 337 8.8333 0.00000 338 8.8505 0.00000 339 8.8749 0.00000 340 8.8864 0.00000 341 8.8908 0.00000 342 8.8994 0.00000 343 8.9248 0.00000 344 8.9727 0.00000 345 8.9740 0.00000 346 9.0702 0.00000 347 9.0781 0.00000 348 9.0877 0.00000 349 9.0878 0.00000 350 9.1135 0.00000 351 9.1694 0.00000 352 9.2116 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0860 2.00000 2 -28.0860 2.00000 3 -27.8136 2.00000 4 -27.8136 2.00000 5 -27.5921 2.00000 6 -27.5921 2.00000 7 -27.5857 2.00000 8 -27.5857 2.00000 9 -23.4515 2.00000 10 -23.4437 2.00000 11 -23.3866 2.00000 12 -23.3819 2.00000 13 -23.1463 2.00000 14 -23.1366 2.00000 15 -23.0787 2.00000 16 -23.0729 2.00000 17 -20.2644 2.00000 18 -20.2638 2.00000 19 -19.8254 2.00000 20 -19.7896 2.00000 21 -19.7838 2.00000 22 -19.7654 2.00000 23 -19.7646 2.00000 24 -19.7553 2.00000 25 -19.7475 2.00000 26 -19.7051 2.00000 27 -19.6646 2.00000 28 -19.6633 2.00000 29 -19.6260 2.00000 30 -19.6248 2.00000 31 -19.5497 2.00000 32 -19.5495 2.00000 33 -19.4951 2.00000 34 -19.4723 2.00000 35 -19.4680 2.00000 36 -19.3989 2.00000 37 -19.2710 2.00000 38 -19.2524 2.00000 39 -19.2080 2.00000 40 -19.1970 2.00000 41 -19.1930 2.00000 42 -19.1922 2.00000 43 -19.1579 2.00000 44 -19.1487 2.00000 45 -19.1428 2.00000 46 -19.1015 2.00000 47 -19.0953 2.00000 48 -19.0656 2.00000 49 -19.0489 2.00000 50 -19.0395 2.00000 51 -19.0098 2.00000 52 -18.9597 2.00000 53 -18.9416 2.00000 54 -18.9142 2.00000 55 -18.9132 2.00000 56 -18.8931 2.00000 57 -18.8699 2.00000 58 -18.8679 2.00000 59 -18.8434 2.00000 60 -18.8259 2.00000 61 -18.7845 2.00000 62 -18.7675 2.00000 63 -13.4925 2.00000 64 -13.4924 2.00000 65 -13.0548 2.00000 66 -13.0543 2.00000 67 -12.9375 2.00000 68 -12.9370 2.00000 69 -12.8053 2.00000 70 -12.8051 2.00000 71 -11.6122 2.00000 72 -11.6117 2.00000 73 -11.5820 2.00000 74 -11.5812 2.00000 75 -11.5616 2.00000 76 -11.5614 2.00000 77 -11.3549 2.00000 78 -11.3548 2.00000 79 -11.3100 2.00000 80 -11.3090 2.00000 81 -11.2980 2.00000 82 -11.2972 2.00000 83 -11.1760 2.00000 84 -11.1757 2.00000 85 -11.1369 2.00000 86 -11.1368 2.00000 87 -11.1085 2.00000 88 -11.1084 2.00000 89 -11.0886 2.00000 90 -11.0881 2.00000 91 -11.0864 2.00000 92 -11.0862 2.00000 93 -11.0721 2.00000 94 -11.0720 2.00000 95 -9.4244 2.00000 96 -9.2254 2.00000 97 -9.2149 2.00000 98 -9.2136 2.00000 99 -9.0366 2.00000 100 -8.9651 2.00000 101 -8.9472 2.00000 102 -8.7503 2.00000 103 -8.1414 2.00000 104 -8.1185 2.00000 105 -7.8262 2.00000 106 -7.7443 2.00000 107 -7.6637 2.00000 108 -7.6507 2.00000 109 -7.6380 2.00000 110 -7.6342 2.00000 111 -7.6213 2.00000 112 -7.5788 2.00000 113 -7.5365 2.00000 114 -7.5093 2.00000 115 -7.4925 2.00000 116 -7.4648 2.00000 117 -7.4569 2.00000 118 -7.4314 2.00000 119 -7.3756 2.00000 120 -7.3134 2.00000 121 -7.2158 2.00000 122 -7.2020 2.00000 123 -7.1661 2.00000 124 -7.0952 2.00000 125 -6.9991 2.00000 126 -6.9021 2.00000 127 -6.8796 2.00000 128 -6.8662 2.00000 129 -6.7454 2.00000 130 -6.7189 2.00000 131 -6.7025 2.00000 132 -6.6434 2.00000 133 -6.5669 2.00000 134 -6.5554 2.00000 135 -6.5525 2.00000 136 -6.5218 2.00000 137 -6.3647 2.00000 138 -6.3603 2.00000 139 -6.3186 2.00000 140 -6.3112 2.00000 141 -6.2901 2.00000 142 -6.1643 2.00000 143 -6.1619 2.00000 144 -6.1541 2.00000 145 -5.9757 2.00000 146 -5.9485 2.00000 147 -5.7542 2.00000 148 -5.7284 2.00000 149 -5.3434 2.00000 150 -5.2922 2.00000 151 -5.2863 2.00000 152 -5.2231 2.00000 153 -5.2089 2.00000 154 -5.1858 2.00000 155 -4.9288 2.00000 156 -4.9281 2.00000 157 -4.7674 2.00000 158 -4.7230 2.00000 159 -4.6298 2.00000 160 -4.6107 2.00000 161 -4.5044 2.00000 162 -4.4588 2.00000 163 -4.4260 2.00000 164 -4.4057 2.00000 165 -4.2426 2.00000 166 -4.2107 2.00000 167 -4.1647 2.00000 168 -4.1166 2.00000 169 -3.7706 2.00000 170 -3.7487 2.00000 171 -3.7044 2.00000 172 -3.6164 2.00000 173 -3.5717 2.00000 174 -3.5374 2.00000 175 -3.5019 2.00000 176 -3.4368 2.00000 177 -3.4268 2.00000 178 -3.4203 2.00000 179 -3.4004 2.00000 180 -3.3809 2.00000 181 -3.3271 2.00000 182 -3.2559 2.00000 183 -3.2437 2.00000 184 -3.2054 2.00000 185 -3.2021 2.00000 186 -3.1918 2.00000 187 -3.1528 2.00000 188 -3.1446 2.00000 189 -3.1290 2.00000 190 -3.0834 2.00000 191 -3.0569 2.00000 192 -3.0532 2.00000 193 -2.9937 2.00000 194 -2.9335 2.00000 195 -2.9291 2.00000 196 -2.9142 2.00000 197 -2.8624 2.00000 198 -2.8539 2.00000 199 -2.8201 2.00000 200 -2.8166 2.00000 201 -2.7564 2.00000 202 -2.7430 2.00000 203 -2.6554 2.00000 204 -2.6515 2.00000 205 -2.6273 2.00000 206 -2.6082 2.00000 207 -2.5810 2.00000 208 -2.5631 2.00000 209 -2.3917 2.00000 210 -2.3681 2.00000 211 -2.3269 2.00000 212 -2.3244 2.00000 213 -2.2541 2.00000 214 -2.2473 2.00000 215 -2.2416 2.00000 216 -2.1240 2.00000 217 -2.1031 2.00000 218 -2.0517 2.00000 219 -1.9945 2.00000 220 -1.9224 2.00000 221 -1.8658 2.00000 222 -1.8200 2.00000 223 -1.8076 2.00000 224 -1.8001 2.00000 225 -1.7885 2.00000 226 -1.7857 2.00000 227 -1.7164 2.00000 228 -1.6626 2.00000 229 -1.6456 2.00000 230 -1.6448 2.00000 231 -1.6316 2.00000 232 -1.6093 2.00000 233 -1.6020 2.00000 234 -1.5604 2.00000 235 -1.5051 2.00000 236 -1.4935 2.00000 237 -1.3680 2.00000 238 -1.3288 2.00000 239 -1.3175 2.00000 240 -1.3079 2.00000 241 -1.3030 2.00000 242 -1.2550 2.00000 243 -1.2439 2.00000 244 -1.2218 2.00000 245 -1.2140 2.00000 246 -1.1683 2.00000 247 -1.1530 2.00000 248 -1.1343 2.00000 249 -1.1181 2.00000 250 -1.0828 2.00000 251 -1.0796 2.00000 252 -1.0407 2.00000 253 -1.0335 2.00000 254 -1.0033 2.00000 255 -0.9841 2.00000 256 -0.9744 2.00000 257 -0.9689 2.00000 258 -0.9316 2.00000 259 -0.9138 2.00000 260 -0.9125 2.00000 261 -0.8850 2.00000 262 -0.8812 2.00000 263 -0.8752 2.00000 264 -0.8635 2.00000 265 -0.8465 2.00000 266 -0.8372 2.00000 267 -0.8276 2.00000 268 -0.8165 2.00000 269 -0.8077 2.00000 270 -0.8002 2.00000 271 -0.7677 2.00000 272 -0.7471 2.00000 273 -0.6811 2.00000 274 -0.6631 2.00000 275 -0.6240 2.00000 276 -0.5767 2.00000 277 -0.5642 2.00000 278 -0.5123 2.00000 279 -0.4389 2.00000 280 -0.4265 2.00000 281 5.3147 0.00000 282 5.7078 0.00000 283 5.7308 0.00000 284 5.7864 0.00000 285 6.3242 0.00000 286 6.4643 0.00000 287 6.6174 0.00000 288 6.6854 0.00000 289 6.8523 0.00000 290 6.8776 0.00000 291 7.0540 0.00000 292 7.1170 0.00000 293 7.1246 0.00000 294 7.1687 0.00000 295 7.2009 0.00000 296 7.3280 0.00000 297 7.3579 0.00000 298 7.4124 0.00000 299 7.4740 0.00000 300 7.5245 0.00000 301 7.5269 0.00000 302 7.6172 0.00000 303 7.6269 0.00000 304 7.7324 0.00000 305 7.7645 0.00000 306 7.7990 0.00000 307 7.8606 0.00000 308 7.8936 0.00000 309 7.9096 0.00000 310 7.9232 0.00000 311 7.9480 0.00000 312 8.0039 0.00000 313 8.0050 0.00000 314 8.0623 0.00000 315 8.0957 0.00000 316 8.1337 0.00000 317 8.1372 0.00000 318 8.1674 0.00000 319 8.1916 0.00000 320 8.2409 0.00000 321 8.3270 0.00000 322 8.3638 0.00000 323 8.4034 0.00000 324 8.4347 0.00000 325 8.4404 0.00000 326 8.4604 0.00000 327 8.4924 0.00000 328 8.5312 0.00000 329 8.5760 0.00000 330 8.5944 0.00000 331 8.6003 0.00000 332 8.6402 0.00000 333 8.6496 0.00000 334 8.7396 0.00000 335 8.7636 0.00000 336 8.7768 0.00000 337 8.7938 0.00000 338 8.8233 0.00000 339 8.8605 0.00000 340 8.8735 0.00000 341 8.9088 0.00000 342 8.9597 0.00000 343 9.0106 0.00000 344 9.0350 0.00000 345 9.0619 0.00000 346 9.0789 0.00000 347 9.0833 0.00000 348 9.1128 0.00000 349 9.1369 0.00000 350 9.2111 0.00000 351 9.2206 0.00000 352 9.2468 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0860 2.00000 2 -28.0860 2.00000 3 -27.8136 2.00000 4 -27.8136 2.00000 5 -27.5921 2.00000 6 -27.5921 2.00000 7 -27.5858 2.00000 8 -27.5857 2.00000 9 -23.4507 2.00000 10 -23.4446 2.00000 11 -23.3876 2.00000 12 -23.3810 2.00000 13 -23.1468 2.00000 14 -23.1361 2.00000 15 -23.0782 2.00000 16 -23.0735 2.00000 17 -20.2644 2.00000 18 -20.2638 2.00000 19 -19.8263 2.00000 20 -19.7862 2.00000 21 -19.7726 2.00000 22 -19.7717 2.00000 23 -19.7612 2.00000 24 -19.7604 2.00000 25 -19.7571 2.00000 26 -19.7000 2.00000 27 -19.6650 2.00000 28 -19.6645 2.00000 29 -19.6263 2.00000 30 -19.6247 2.00000 31 -19.5524 2.00000 32 -19.5473 2.00000 33 -19.4944 2.00000 34 -19.4714 2.00000 35 -19.4690 2.00000 36 -19.3994 2.00000 37 -19.2643 2.00000 38 -19.2569 2.00000 39 -19.2149 2.00000 40 -19.1964 2.00000 41 -19.1940 2.00000 42 -19.1879 2.00000 43 -19.1551 2.00000 44 -19.1525 2.00000 45 -19.1389 2.00000 46 -19.1078 2.00000 47 -19.0955 2.00000 48 -19.0586 2.00000 49 -19.0538 2.00000 50 -19.0312 2.00000 51 -19.0143 2.00000 52 -18.9612 2.00000 53 -18.9417 2.00000 54 -18.9151 2.00000 55 -18.9133 2.00000 56 -18.8928 2.00000 57 -18.8696 2.00000 58 -18.8678 2.00000 59 -18.8418 2.00000 60 -18.8270 2.00000 61 -18.7850 2.00000 62 -18.7672 2.00000 63 -13.4929 2.00000 64 -13.4921 2.00000 65 -13.0546 2.00000 66 -13.0545 2.00000 67 -12.9380 2.00000 68 -12.9363 2.00000 69 -12.8074 2.00000 70 -12.8031 2.00000 71 -11.6121 2.00000 72 -11.6119 2.00000 73 -11.5830 2.00000 74 -11.5801 2.00000 75 -11.5617 2.00000 76 -11.5614 2.00000 77 -11.3550 2.00000 78 -11.3546 2.00000 79 -11.3102 2.00000 80 -11.3087 2.00000 81 -11.2978 2.00000 82 -11.2978 2.00000 83 -11.1804 2.00000 84 -11.1705 2.00000 85 -11.1403 2.00000 86 -11.1346 2.00000 87 -11.1106 2.00000 88 -11.1064 2.00000 89 -11.0890 2.00000 90 -11.0876 2.00000 91 -11.0873 2.00000 92 -11.0853 2.00000 93 -11.0727 2.00000 94 -11.0713 2.00000 95 -9.4258 2.00000 96 -9.2203 2.00000 97 -9.2110 2.00000 98 -9.2060 2.00000 99 -9.0535 2.00000 100 -8.9597 2.00000 101 -8.9549 2.00000 102 -8.7455 2.00000 103 -8.1421 2.00000 104 -8.1193 2.00000 105 -7.8317 2.00000 106 -7.7207 2.00000 107 -7.6703 2.00000 108 -7.6556 2.00000 109 -7.6392 2.00000 110 -7.6336 2.00000 111 -7.6156 2.00000 112 -7.6096 2.00000 113 -7.5136 2.00000 114 -7.5133 2.00000 115 -7.4966 2.00000 116 -7.4592 2.00000 117 -7.4527 2.00000 118 -7.4471 2.00000 119 -7.3458 2.00000 120 -7.3216 2.00000 121 -7.2064 2.00000 122 -7.1961 2.00000 123 -7.1881 2.00000 124 -7.1109 2.00000 125 -6.9859 2.00000 126 -6.8875 2.00000 127 -6.8807 2.00000 128 -6.8680 2.00000 129 -6.7563 2.00000 130 -6.7171 2.00000 131 -6.7162 2.00000 132 -6.6086 2.00000 133 -6.6010 2.00000 134 -6.5966 2.00000 135 -6.5383 2.00000 136 -6.4983 2.00000 137 -6.3607 2.00000 138 -6.3480 2.00000 139 -6.3230 2.00000 140 -6.3096 2.00000 141 -6.2821 2.00000 142 -6.1879 2.00000 143 -6.1627 2.00000 144 -6.1374 2.00000 145 -5.9897 2.00000 146 -5.9320 2.00000 147 -5.7471 2.00000 148 -5.7411 2.00000 149 -5.3322 2.00000 150 -5.2849 2.00000 151 -5.2553 2.00000 152 -5.2433 2.00000 153 -5.2245 2.00000 154 -5.1899 2.00000 155 -4.9564 2.00000 156 -4.9154 2.00000 157 -4.7839 2.00000 158 -4.6864 2.00000 159 -4.6688 2.00000 160 -4.5819 2.00000 161 -4.4808 2.00000 162 -4.4627 2.00000 163 -4.4614 2.00000 164 -4.4013 2.00000 165 -4.2370 2.00000 166 -4.2164 2.00000 167 -4.1670 2.00000 168 -4.1224 2.00000 169 -3.7688 2.00000 170 -3.7451 2.00000 171 -3.7160 2.00000 172 -3.6285 2.00000 173 -3.5664 2.00000 174 -3.5091 2.00000 175 -3.5037 2.00000 176 -3.4304 2.00000 177 -3.4227 2.00000 178 -3.4133 2.00000 179 -3.3947 2.00000 180 -3.3880 2.00000 181 -3.2913 2.00000 182 -3.2823 2.00000 183 -3.2580 2.00000 184 -3.2321 2.00000 185 -3.2287 2.00000 186 -3.1596 2.00000 187 -3.1172 2.00000 188 -3.1107 2.00000 189 -3.1035 2.00000 190 -3.0991 2.00000 191 -3.0738 2.00000 192 -3.0495 2.00000 193 -3.0290 2.00000 194 -2.9704 2.00000 195 -2.9691 2.00000 196 -2.8693 2.00000 197 -2.8670 2.00000 198 -2.8349 2.00000 199 -2.8331 2.00000 200 -2.8078 2.00000 201 -2.7340 2.00000 202 -2.7223 2.00000 203 -2.6669 2.00000 204 -2.6662 2.00000 205 -2.6354 2.00000 206 -2.5851 2.00000 207 -2.5774 2.00000 208 -2.5600 2.00000 209 -2.4329 2.00000 210 -2.3580 2.00000 211 -2.3462 2.00000 212 -2.2993 2.00000 213 -2.2565 2.00000 214 -2.2549 2.00000 215 -2.2236 2.00000 216 -2.1172 2.00000 217 -2.1032 2.00000 218 -2.0657 2.00000 219 -1.9895 2.00000 220 -1.9269 2.00000 221 -1.8814 2.00000 222 -1.8226 2.00000 223 -1.8174 2.00000 224 -1.8015 2.00000 225 -1.7971 2.00000 226 -1.7802 2.00000 227 -1.6959 2.00000 228 -1.6772 2.00000 229 -1.6565 2.00000 230 -1.6391 2.00000 231 -1.6290 2.00000 232 -1.6003 2.00000 233 -1.5997 2.00000 234 -1.5606 2.00000 235 -1.5127 2.00000 236 -1.4698 2.00000 237 -1.3750 2.00000 238 -1.3361 2.00000 239 -1.3282 2.00000 240 -1.3091 2.00000 241 -1.2911 2.00000 242 -1.2728 2.00000 243 -1.2714 2.00000 244 -1.2135 2.00000 245 -1.1995 2.00000 246 -1.1780 2.00000 247 -1.1540 2.00000 248 -1.1348 2.00000 249 -1.1227 2.00000 250 -1.0897 2.00000 251 -1.0477 2.00000 252 -1.0372 2.00000 253 -1.0013 2.00000 254 -0.9944 2.00000 255 -0.9862 2.00000 256 -0.9745 2.00000 257 -0.9422 2.00000 258 -0.9369 2.00000 259 -0.9163 2.00000 260 -0.9162 2.00000 261 -0.9068 2.00000 262 -0.8966 2.00000 263 -0.8720 2.00000 264 -0.8717 2.00000 265 -0.8651 2.00000 266 -0.8288 2.00000 267 -0.8286 2.00000 268 -0.8121 2.00000 269 -0.8101 2.00000 270 -0.7768 2.00000 271 -0.7709 2.00000 272 -0.7400 2.00000 273 -0.6972 2.00000 274 -0.6615 2.00000 275 -0.6252 2.00000 276 -0.5917 2.00000 277 -0.5579 2.00000 278 -0.5234 2.00000 279 -0.4246 2.00000 280 -0.4244 2.00000 281 5.4062 0.00000 282 5.6692 0.00000 283 5.8564 0.00000 284 5.9478 0.00000 285 5.9907 0.00000 286 6.2231 0.00000 287 6.5030 0.00000 288 6.6882 0.00000 289 6.8480 0.00000 290 6.8974 0.00000 291 7.1089 0.00000 292 7.1254 0.00000 293 7.1956 0.00000 294 7.3052 0.00000 295 7.3212 0.00000 296 7.3307 0.00000 297 7.3636 0.00000 298 7.4241 0.00000 299 7.4412 0.00000 300 7.5278 0.00000 301 7.5617 0.00000 302 7.7003 0.00000 303 7.7344 0.00000 304 7.7501 0.00000 305 7.7849 0.00000 306 7.7902 0.00000 307 7.8048 0.00000 308 7.8297 0.00000 309 7.8720 0.00000 310 7.9499 0.00000 311 7.9981 0.00000 312 8.0328 0.00000 313 8.0662 0.00000 314 8.0809 0.00000 315 8.0876 0.00000 316 8.1082 0.00000 317 8.1389 0.00000 318 8.2039 0.00000 319 8.2094 0.00000 320 8.2526 0.00000 321 8.2559 0.00000 322 8.2624 0.00000 323 8.3052 0.00000 324 8.3276 0.00000 325 8.4170 0.00000 326 8.4546 0.00000 327 8.5024 0.00000 328 8.5740 0.00000 329 8.5800 0.00000 330 8.5849 0.00000 331 8.6139 0.00000 332 8.6366 0.00000 333 8.6477 0.00000 334 8.7017 0.00000 335 8.7171 0.00000 336 8.7653 0.00000 337 8.7716 0.00000 338 8.8293 0.00000 339 8.8305 0.00000 340 8.8651 0.00000 341 8.8973 0.00000 342 8.9218 0.00000 343 8.9560 0.00000 344 9.0475 0.00000 345 9.0487 0.00000 346 9.0781 0.00000 347 9.1625 0.00000 348 9.1711 0.00000 349 9.2039 0.00000 350 9.2088 0.00000 351 9.2813 0.00000 352 9.2841 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.129 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.129 -2.146 0.000 -0.001 -0.003 0.000 -0.001 -0.002 0.000 0.000 -16.751 -0.000 -0.000 -16.504 -0.000 -0.000 -0.000 -0.001 -0.000 -16.754 0.001 -0.000 -16.508 0.001 -0.002 -0.003 -0.000 0.001 -16.755 -0.000 0.001 -16.508 0.000 0.000 -16.504 -0.000 -0.000 -16.254 -0.000 -0.000 -0.000 -0.001 -0.000 -16.508 0.001 -0.000 -16.257 0.001 -0.002 -0.002 -0.000 0.001 -16.508 -0.000 0.001 -16.258 -0.000 -0.000 -0.003 0.000 -0.000 -0.002 0.000 -0.000 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.002 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.012 -0.040 0.000 0.013 0.041 0.000 0.000 0.001 -0.001 0.001 -0.006 0.218 0.000 0.080 0.070 0.000 -0.071 -0.047 0.000 0.000 0.001 -0.001 -0.003 0.000 0.000 3.457 0.000 0.000 -1.416 0.000 0.000 0.040 0.006 0.000 0.000 0.000 -0.012 0.080 0.000 3.216 -0.016 0.000 -1.220 0.025 0.000 0.000 0.036 -0.009 -0.006 -0.040 0.070 0.000 -0.016 3.193 0.000 0.025 -1.197 0.000 0.000 -0.027 -0.014 0.004 0.000 0.000 -1.416 0.000 0.000 1.386 0.000 0.000 -0.031 -0.005 0.000 0.000 0.000 0.013 -0.071 0.000 -1.220 0.025 0.000 1.232 -0.033 0.000 0.000 -0.030 0.012 0.006 0.041 -0.047 0.000 0.025 -1.197 0.000 -0.033 1.211 0.000 0.000 0.021 0.013 -0.000 0.000 0.000 0.040 0.000 0.000 -0.031 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.005 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.036 -0.027 0.000 -0.030 0.021 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.009 -0.014 0.000 0.012 0.013 0.000 0.000 0.001 0.003 -0.000 0.001 -0.003 0.000 -0.006 0.004 0.000 0.006 -0.000 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2982417 Edisp (eV): -12.56085 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1154.97880 1154.97880 1154.97880 Ewald -5367.80023 -8119.63478 -7495.36772 0.00000 0.00000 374.28355 Hartree 5821.68223 3988.35242 4268.65957 0.00000 0.00003 322.51052 E(xc) -2509.42021 -2514.30190 -2511.64761 0.00016 0.00002 0.83442 Local -8728.20853 -4335.10945 -5099.62349 0.00161 -0.00006 -707.49361 n-local -687.62371 -696.48311 -691.76013 -0.01431 -0.00002 -2.43004 augment 157.06442 168.78440 158.90068 0.00055 0.00037 1.84479 Kinetic 10173.49473 10366.97079 10229.36376 0.06336 0.00308 10.37464 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.55759 -14.60404 -13.84467 -0.00000 0.00000 0.45864 ------------------------------------------------------------------------------------- Total 0.60991 -1.04689 -0.34083 0.00000 0.00000 0.38293 in kB 0.65362 -1.12191 -0.36526 0.00000 0.00000 0.41037 external pressure = -0.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1495.03 direct lattice vectors reciprocal lattice vectors 19.697850627 0.000000000 -0.181238158 0.050811190 -0.062361401 0.004807105 9.848925314 8.017780101 -0.090619079 0.000000000 0.124722802 0.000000000 -0.896356222 0.000000000 9.474501344 0.000971970 0.000000000 0.105638407 length of vectors 19.698684388 12.700170841 9.516807774 0.080584301 0.124722802 0.105642879 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.134E+03 0.387E-05 0.590E+02 0.133E+03 0.865E-11 -.594E+02 0.988E+00 0.000E+00 0.372E+00 0.404E-02 -.203E-06 -.148E-02 0.134E+03 -.387E-05 -.590E+02 -.133E+03 -.625E-12 0.594E+02 -.988E+00 0.000E+00 -.372E+00 -.404E-02 0.203E-06 0.148E-02 -.141E+03 -.834E-07 0.798E+02 0.141E+03 0.229E-11 -.795E+02 0.616E+00 0.169E-20 -.325E+00 0.287E-03 -.125E-06 -.429E-02 0.141E+03 0.834E-07 -.798E+02 -.141E+03 -.123E-11 0.795E+02 -.616E+00 -.169E-20 0.325E+00 -.287E-03 0.125E-06 0.429E-02 -.307E+02 -.725E+02 -.710E+02 0.301E+02 0.719E+02 0.714E+02 0.538E+00 0.523E+00 -.338E+00 -.855E-03 -.244E-02 0.592E-03 0.307E+02 -.725E+02 0.710E+02 -.301E+02 0.719E+02 -.714E+02 -.538E+00 0.523E+00 0.338E+00 0.855E-03 -.244E-02 -.592E-03 0.307E+02 0.725E+02 0.710E+02 -.301E+02 -.719E+02 -.714E+02 -.538E+00 -.523E+00 0.338E+00 0.855E-03 0.244E-02 -.592E-03 -.307E+02 0.725E+02 -.710E+02 0.301E+02 -.719E+02 0.714E+02 0.538E+00 -.523E+00 -.338E+00 -.855E-03 0.244E-02 0.592E-03 -.689E-12 -.395E-13 -.212E-11 0.225E-11 -.706E-11 -.272E-11 0.284E-24 0.000E+00 0.207E-24 -.300E-12 0.613E-13 0.492E-13 0.307E-13 0.531E-13 0.145E-13 0.259E-12 0.112E-14 -.656E-13 -.388E-25 0.000E+00 -.207E-24 0.960E-13 -.367E-12 0.244E-12 -.425E-13 -.297E-13 -.160E-13 -.344E-11 0.687E-11 0.145E-11 0.258E-25 0.000E+00 -.414E-24 0.744E-13 -.319E-12 -.957E-12 -.494E-12 -.460E-12 0.193E-11 0.115E-12 0.558E-12 0.539E-12 -.103E-24 0.000E+00 0.000E+00 0.521E-13 0.100E-12 -.485E-12 0.386E+01 -.137E+00 0.272E+01 -.379E+01 0.376E+00 -.305E+01 -.741E-01 -.206E+00 0.270E+00 0.317E-03 -.185E-04 0.499E-03 -.386E+01 -.137E+00 -.272E+01 0.379E+01 0.376E+00 0.305E+01 0.741E-01 -.206E+00 -.270E+00 -.317E-03 -.185E-04 -.499E-03 -.386E+01 0.137E+00 -.272E+01 0.379E+01 -.376E+00 0.305E+01 0.741E-01 0.206E+00 -.270E+00 -.317E-03 0.185E-04 -.499E-03 0.386E+01 0.137E+00 0.272E+01 -.379E+01 -.376E+00 -.305E+01 -.741E-01 0.206E+00 0.270E+00 0.317E-03 0.185E-04 0.499E-03 -.497E+02 0.139E+01 -.935E+01 0.489E+02 -.368E+01 0.935E+01 0.899E+00 0.225E+01 0.432E-02 -.234E-02 -.274E-02 -.174E-02 0.497E+02 0.139E+01 0.935E+01 -.489E+02 -.368E+01 -.935E+01 -.899E+00 0.225E+01 -.432E-02 0.234E-02 -.274E-02 0.174E-02 0.497E+02 -.139E+01 0.935E+01 -.489E+02 0.368E+01 -.935E+01 -.899E+00 -.225E+01 -.432E-02 0.234E-02 0.274E-02 0.174E-02 -.497E+02 -.139E+01 -.935E+01 0.489E+02 0.368E+01 0.935E+01 0.899E+00 -.225E+01 0.432E-02 -.234E-02 0.274E-02 -.174E-02 0.544E+02 -.872E+01 0.163E+01 -.569E+02 0.103E+02 -.125E+01 0.248E+01 -.146E+01 -.328E+00 -.247E-03 0.338E-03 -.105E-02 -.544E+02 -.872E+01 -.163E+01 0.569E+02 0.103E+02 0.125E+01 -.248E+01 -.146E+01 0.328E+00 0.247E-03 0.338E-03 0.105E-02 -.544E+02 0.872E+01 -.163E+01 0.569E+02 -.103E+02 0.125E+01 -.248E+01 0.146E+01 0.328E+00 0.247E-03 -.338E-03 0.105E-02 0.544E+02 0.872E+01 0.163E+01 -.569E+02 -.103E+02 -.125E+01 0.248E+01 0.146E+01 -.328E+00 -.247E-03 -.338E-03 -.105E-02 -.815E+01 -.263E-05 -.500E+02 0.780E+01 -.520E-11 0.503E+02 0.331E+00 0.000E+00 -.296E+00 -.172E-02 -.255E-06 -.253E-02 0.815E+01 0.263E-05 0.500E+02 -.780E+01 0.353E-11 -.503E+02 -.331E+00 0.000E+00 0.296E+00 0.172E-02 0.255E-06 0.253E-02 0.124E+02 -.844E-07 0.446E+02 -.125E+02 -.433E-11 -.450E+02 0.122E+00 0.000E+00 0.516E+00 0.175E-02 0.209E-06 -.257E-02 -.124E+02 0.844E-07 -.446E+02 0.125E+02 0.242E-11 0.450E+02 -.122E+00 0.000E+00 -.516E+00 -.175E-02 -.209E-06 0.257E-02 0.204E+02 -.796E+02 0.341E+02 -.206E+02 0.797E+02 -.345E+02 0.311E+00 -.135E+00 0.420E+00 0.361E-02 -.254E-02 0.158E-02 -.204E+02 -.796E+02 -.341E+02 0.206E+02 0.797E+02 0.345E+02 -.311E+00 -.135E+00 -.420E+00 -.361E-02 -.254E-02 -.158E-02 -.204E+02 0.796E+02 -.341E+02 0.206E+02 -.797E+02 0.345E+02 -.311E+00 0.135E+00 -.420E+00 -.361E-02 0.254E-02 -.158E-02 0.204E+02 0.796E+02 0.341E+02 -.206E+02 -.797E+02 -.345E+02 0.311E+00 0.135E+00 0.420E+00 0.361E-02 0.254E-02 0.158E-02 0.218E+02 -.220E+03 0.108E+03 -.327E+02 0.255E+03 -.128E+03 0.110E+02 -.350E+02 0.205E+02 -.202E-03 0.228E-02 -.377E-03 -.218E+02 -.220E+03 -.108E+03 0.327E+02 0.255E+03 0.128E+03 -.110E+02 -.350E+02 -.205E+02 0.201E-03 0.228E-02 0.377E-03 -.218E+02 0.220E+03 -.108E+03 0.327E+02 -.255E+03 0.128E+03 -.110E+02 0.350E+02 -.205E+02 0.202E-03 -.228E-02 0.377E-03 0.218E+02 0.220E+03 0.108E+03 -.327E+02 -.255E+03 -.128E+03 0.110E+02 0.350E+02 0.205E+02 -.201E-03 -.228E-02 -.377E-03 0.128E+02 0.223E+03 0.107E+03 -.212E+02 -.260E+03 -.129E+03 0.840E+01 0.372E+02 0.225E+02 -.172E-02 -.513E-02 -.627E-03 -.128E+02 0.223E+03 -.107E+03 0.212E+02 -.260E+03 0.129E+03 -.840E+01 0.372E+02 -.225E+02 0.172E-02 -.513E-02 0.627E-03 -.128E+02 -.223E+03 -.107E+03 0.212E+02 0.260E+03 0.129E+03 -.840E+01 -.372E+02 -.225E+02 0.172E-02 0.513E-02 0.627E-03 0.128E+02 -.223E+03 0.107E+03 -.212E+02 0.260E+03 -.129E+03 0.840E+01 -.372E+02 0.225E+02 -.172E-02 0.513E-02 -.627E-03 0.350E+02 0.163E+02 -.235E+03 -.484E+02 -.178E+02 0.276E+03 0.134E+02 0.156E+01 -.411E+02 -.205E-02 -.125E-02 0.366E-02 -.350E+02 0.163E+02 0.235E+03 0.484E+02 -.178E+02 -.276E+03 -.134E+02 0.156E+01 0.411E+02 0.205E-02 -.125E-02 -.366E-02 -.350E+02 -.163E+02 0.235E+03 0.484E+02 0.178E+02 -.276E+03 -.134E+02 -.156E+01 0.411E+02 0.205E-02 0.125E-02 -.366E-02 0.350E+02 -.163E+02 -.235E+03 -.484E+02 0.178E+02 0.276E+03 0.134E+02 -.156E+01 -.411E+02 -.205E-02 0.125E-02 0.366E-02 -.905E+01 -.201E+03 0.996E+02 0.591E+00 0.235E+03 -.116E+03 0.850E+01 -.341E+02 0.165E+02 -.168E-02 0.707E-02 -.569E-02 0.905E+01 -.201E+03 -.996E+02 -.591E+00 0.235E+03 0.116E+03 -.850E+01 -.341E+02 -.165E+02 0.168E-02 0.707E-02 0.569E-02 0.905E+01 0.201E+03 -.996E+02 -.591E+00 -.235E+03 0.116E+03 -.850E+01 0.341E+02 -.165E+02 0.168E-02 -.707E-02 0.569E-02 -.905E+01 0.201E+03 0.996E+02 0.591E+00 -.235E+03 -.116E+03 0.850E+01 0.341E+02 0.165E+02 -.168E-02 -.707E-02 -.569E-02 0.450E+01 0.188E+03 0.107E+03 -.135E+02 -.220E+03 -.123E+03 0.903E+01 0.324E+02 0.167E+02 -.123E-02 0.457E-02 -.724E-02 -.450E+01 0.188E+03 -.107E+03 0.135E+02 -.220E+03 0.123E+03 -.903E+01 0.324E+02 -.167E+02 0.123E-02 0.457E-02 0.724E-02 -.450E+01 -.188E+03 -.107E+03 0.135E+02 0.220E+03 0.123E+03 -.903E+01 -.324E+02 -.167E+02 0.123E-02 -.457E-02 0.724E-02 0.450E+01 -.188E+03 0.107E+03 -.135E+02 0.220E+03 -.123E+03 0.903E+01 -.324E+02 0.167E+02 -.123E-02 -.457E-02 -.724E-02 0.225E+02 -.249E+02 -.209E+03 -.344E+02 0.278E+02 0.247E+03 0.120E+02 -.289E+01 -.384E+02 -.541E-02 0.917E-04 -.285E-02 -.225E+02 -.249E+02 0.209E+03 0.344E+02 0.278E+02 -.247E+03 -.120E+02 -.289E+01 0.384E+02 0.541E-02 0.915E-04 0.286E-02 -.225E+02 0.249E+02 0.209E+03 0.344E+02 -.278E+02 -.247E+03 -.120E+02 0.289E+01 0.384E+02 0.541E-02 -.917E-04 0.285E-02 0.225E+02 0.249E+02 -.209E+03 -.344E+02 -.278E+02 0.247E+03 0.120E+02 0.289E+01 -.384E+02 -.541E-02 -.915E-04 -.286E-02 -.245E+03 -.506E+02 -.101E+02 0.286E+03 0.574E+02 0.138E+02 -.404E+02 -.681E+01 -.361E+01 0.675E-02 -.181E-02 0.144E-02 0.245E+03 -.506E+02 0.101E+02 -.286E+03 0.574E+02 -.138E+02 0.404E+02 -.681E+01 0.361E+01 -.675E-02 -.181E-02 -.144E-02 0.245E+03 0.506E+02 0.101E+02 -.286E+03 -.574E+02 -.138E+02 0.404E+02 0.681E+01 0.361E+01 -.675E-02 0.181E-02 -.144E-02 -.245E+03 0.506E+02 -.101E+02 0.286E+03 -.574E+02 0.138E+02 -.404E+02 0.681E+01 -.361E+01 0.675E-02 0.181E-02 0.144E-02 -.279E+03 0.122E+02 0.838E+01 0.326E+03 -.134E+02 -.808E+01 -.471E+02 0.121E+01 -.328E+00 -.298E-02 0.484E-03 0.731E-03 0.279E+03 0.122E+02 -.838E+01 -.326E+03 -.134E+02 0.808E+01 0.471E+02 0.121E+01 0.328E+00 0.298E-02 0.483E-03 -.731E-03 0.279E+03 -.122E+02 -.838E+01 -.326E+03 0.134E+02 0.808E+01 0.471E+02 -.121E+01 0.328E+00 0.298E-02 -.484E-03 -.731E-03 -.279E+03 -.122E+02 0.838E+01 0.326E+03 0.134E+02 -.808E+01 -.471E+02 -.121E+01 -.328E+00 -.298E-02 -.483E-03 0.731E-03 0.103E+02 0.979E-05 -.109E+03 -.376E+02 -.229E-11 0.841E+02 0.271E+02 0.000E+00 0.252E+02 -.942E-02 0.105E-06 -.801E-02 -.103E+02 -.979E-05 0.109E+03 0.376E+02 0.190E-11 -.841E+02 -.271E+02 0.000E+00 -.252E+02 0.942E-02 -.105E-06 0.801E-02 0.294E+01 0.572E-05 -.109E+03 -.737E+01 -.114E-10 0.763E+02 0.438E+01 0.000E+00 0.331E+02 0.438E-02 0.184E-07 -.791E-02 -.294E+01 -.572E-05 0.109E+03 0.737E+01 0.560E-11 -.763E+02 -.438E+01 0.000E+00 -.331E+02 -.438E-02 -.184E-07 0.791E-02 0.230E+02 0.551E+02 -.909E+01 -.273E+02 -.215E+02 0.134E+01 0.435E+01 -.336E+02 0.777E+01 -.579E-03 -.328E-02 -.533E-02 -.230E+02 0.551E+02 0.909E+01 0.273E+02 -.215E+02 -.134E+01 -.435E+01 -.336E+02 -.777E+01 0.579E-03 -.328E-02 0.533E-02 -.230E+02 -.551E+02 0.909E+01 0.273E+02 0.215E+02 -.134E+01 -.435E+01 0.336E+02 -.777E+01 0.579E-03 0.328E-02 0.533E-02 0.230E+02 -.551E+02 -.909E+01 -.273E+02 0.215E+02 0.134E+01 0.435E+01 0.336E+02 0.777E+01 -.579E-03 0.328E-02 -.533E-02 0.189E+02 -.107E+03 0.161E+03 -.531E+02 0.101E+03 -.182E+03 0.342E+02 0.693E+01 0.206E+02 0.379E-02 -.209E-02 0.568E-02 -.189E+02 -.107E+03 -.161E+03 0.531E+02 0.101E+03 0.182E+03 -.342E+02 0.693E+01 -.206E+02 -.379E-02 -.209E-02 -.568E-02 -.189E+02 0.107E+03 -.161E+03 0.531E+02 -.101E+03 0.182E+03 -.342E+02 -.693E+01 -.206E+02 -.379E-02 0.209E-02 -.568E-02 0.189E+02 0.107E+03 0.161E+03 -.531E+02 -.101E+03 -.182E+03 0.342E+02 -.693E+01 0.206E+02 0.379E-02 0.209E-02 0.568E-02 -.110E+02 0.665E+02 0.109E+03 -.115E+02 -.377E+02 -.121E+03 0.224E+02 -.287E+02 0.121E+02 -.482E-02 0.466E-02 -.390E-02 0.110E+02 0.665E+02 -.109E+03 0.115E+02 -.377E+02 0.121E+03 -.224E+02 -.287E+02 -.121E+02 0.482E-02 0.466E-02 0.390E-02 0.110E+02 -.665E+02 -.109E+03 0.115E+02 0.377E+02 0.121E+03 -.224E+02 0.287E+02 -.121E+02 0.482E-02 -.466E-02 0.390E-02 -.110E+02 -.665E+02 0.109E+03 -.115E+02 0.377E+02 -.121E+03 0.224E+02 0.287E+02 0.121E+02 -.482E-02 -.466E-02 -.390E-02 -.241E+02 0.285E+02 -.285E+02 0.445E+02 -.600E+01 0.413E+02 -.203E+02 -.225E+02 -.128E+02 0.388E-02 0.887E-03 0.105E-02 0.241E+02 0.285E+02 0.285E+02 -.445E+02 -.600E+01 -.413E+02 0.203E+02 -.225E+02 0.128E+02 -.388E-02 0.887E-03 -.105E-02 0.241E+02 -.285E+02 0.285E+02 -.445E+02 0.600E+01 -.413E+02 0.203E+02 0.225E+02 0.128E+02 -.388E-02 -.887E-03 -.105E-02 -.241E+02 -.285E+02 -.285E+02 0.445E+02 0.600E+01 0.413E+02 -.203E+02 0.225E+02 -.128E+02 0.388E-02 -.887E-03 0.105E-02 0.356E+02 0.247E-05 -.561E+02 -.622E+02 -.338E-11 0.325E+02 0.266E+02 -.271E-19 0.235E+02 0.413E-02 0.314E-07 0.427E-02 -.356E+02 -.247E-05 0.561E+02 0.622E+02 0.497E-11 -.325E+02 -.266E+02 0.271E-19 -.235E+02 -.413E-02 -.314E-07 -.427E-02 -.746E+02 0.517E-05 -.720E+01 0.826E+02 -.366E-12 0.587E+01 -.779E+01 -.132E-22 0.138E+01 0.339E-03 0.427E-07 -.478E-03 0.746E+02 -.517E-05 0.720E+01 -.826E+02 0.302E-12 -.587E+01 0.779E+01 0.132E-22 -.138E+01 -.339E-03 -.427E-07 0.478E-03 0.346E+00 0.189E-05 -.968E+02 -.786E+00 -.510E-12 0.105E+03 0.341E+00 0.000E+00 -.829E+01 -.468E-03 -.653E-08 0.420E-03 -.346E+00 -.189E-05 0.968E+02 0.786E+00 0.398E-12 -.105E+03 -.341E+00 0.000E+00 0.829E+01 0.468E-03 0.653E-08 -.420E-03 -.521E+02 0.492E-05 -.372E+02 0.588E+02 -.109E-11 0.400E+02 -.665E+01 0.000E+00 -.278E+01 -.164E-03 0.130E-07 -.671E-03 0.521E+02 -.492E-05 0.372E+02 -.588E+02 0.115E-11 -.400E+02 0.665E+01 0.000E+00 0.278E+01 0.164E-03 -.130E-07 0.671E-03 0.474E+02 0.387E-06 -.910E+02 -.525E+02 -.230E-11 0.978E+02 0.502E+01 0.106E-21 -.677E+01 -.263E-03 0.644E-08 -.118E-03 -.474E+02 -.387E-06 0.910E+02 0.525E+02 0.183E-11 -.978E+02 -.502E+01 -.106E-21 0.677E+01 0.263E-03 -.644E-08 0.118E-03 -.355E+02 0.297E+02 -.475E+02 0.398E+02 -.319E+02 0.525E+02 -.437E+01 0.211E+01 -.501E+01 0.330E-04 -.135E-03 -.267E-03 0.355E+02 0.297E+02 0.475E+02 -.398E+02 -.319E+02 -.525E+02 0.437E+01 0.211E+01 0.501E+01 -.330E-04 -.135E-03 0.267E-03 0.355E+02 -.297E+02 0.475E+02 -.398E+02 0.319E+02 -.525E+02 0.437E+01 -.211E+01 0.501E+01 -.330E-04 0.135E-03 0.267E-03 -.355E+02 -.297E+02 -.475E+02 0.398E+02 0.319E+02 0.525E+02 -.437E+01 -.211E+01 -.501E+01 0.330E-04 0.135E-03 -.267E-03 0.417E+02 0.658E+02 0.210E+02 -.461E+02 -.720E+02 -.233E+02 0.436E+01 0.609E+01 0.234E+01 0.331E-03 0.382E-03 -.125E-03 -.417E+02 0.658E+02 -.210E+02 0.461E+02 -.720E+02 0.233E+02 -.436E+01 0.609E+01 -.234E+01 -.331E-03 0.382E-03 0.125E-03 -.417E+02 -.658E+02 -.210E+02 0.461E+02 0.720E+02 0.233E+02 -.436E+01 -.609E+01 -.234E+01 -.331E-03 -.382E-03 0.125E-03 0.417E+02 -.658E+02 0.210E+02 -.461E+02 0.720E+02 -.233E+02 0.436E+01 -.609E+01 0.234E+01 0.331E-03 -.382E-03 -.125E-03 -.642E+02 -.176E+02 0.433E+02 0.713E+02 0.173E+02 -.464E+02 -.710E+01 0.391E+00 0.309E+01 -.250E-03 -.265E-03 0.541E-03 0.642E+02 -.176E+02 -.433E+02 -.713E+02 0.173E+02 0.464E+02 0.710E+01 0.391E+00 -.309E+01 0.250E-03 -.265E-03 -.541E-03 0.642E+02 0.176E+02 -.433E+02 -.713E+02 -.173E+02 0.464E+02 0.710E+01 -.391E+00 -.309E+01 0.250E-03 0.265E-03 -.541E-03 -.642E+02 0.176E+02 0.433E+02 0.713E+02 -.173E+02 -.464E+02 -.710E+01 -.391E+00 0.309E+01 -.250E-03 0.265E-03 0.541E-03 -.143E+02 -.458E+02 -.234E+02 0.152E+02 0.494E+02 0.302E+02 -.858E+00 -.360E+01 -.688E+01 0.307E-03 -.611E-03 0.682E-04 0.143E+02 -.458E+02 0.234E+02 -.152E+02 0.494E+02 -.302E+02 0.858E+00 -.360E+01 0.688E+01 -.307E-03 -.611E-03 -.682E-04 0.143E+02 0.458E+02 0.234E+02 -.152E+02 -.494E+02 -.302E+02 0.858E+00 0.360E+01 0.688E+01 -.307E-03 0.611E-03 -.682E-04 -.143E+02 0.458E+02 -.234E+02 0.152E+02 -.494E+02 0.302E+02 -.858E+00 0.360E+01 -.688E+01 0.307E-03 0.611E-03 0.682E-04 -.629E+02 0.373E+02 0.469E+02 0.695E+02 -.400E+02 -.510E+02 -.661E+01 0.262E+01 0.414E+01 0.216E-03 0.402E-03 -.392E-03 0.629E+02 0.373E+02 -.469E+02 -.695E+02 -.400E+02 0.510E+02 0.661E+01 0.262E+01 -.414E+01 -.216E-03 0.402E-03 0.392E-03 0.629E+02 -.373E+02 -.469E+02 -.695E+02 0.400E+02 0.510E+02 0.661E+01 -.262E+01 -.414E+01 -.216E-03 -.402E-03 0.392E-03 -.629E+02 -.373E+02 0.469E+02 0.695E+02 0.400E+02 -.510E+02 -.661E+01 -.262E+01 0.414E+01 0.216E-03 -.402E-03 -.392E-03 0.565E+01 0.565E+02 -.263E+02 -.729E+01 -.619E+02 0.323E+02 0.172E+01 0.539E+01 -.602E+01 -.932E-04 0.202E-03 0.818E-04 -.565E+01 0.565E+02 0.263E+02 0.729E+01 -.619E+02 -.323E+02 -.172E+01 0.539E+01 0.602E+01 0.933E-04 0.202E-03 -.819E-04 -.565E+01 -.565E+02 0.263E+02 0.729E+01 0.619E+02 -.323E+02 -.172E+01 -.539E+01 0.602E+01 0.932E-04 -.202E-03 -.818E-04 0.565E+01 -.565E+02 -.263E+02 -.729E+01 0.619E+02 0.323E+02 0.172E+01 -.539E+01 -.602E+01 -.933E-04 -.202E-03 0.819E-04 -.632E+01 0.792E+02 -.267E+01 0.723E+01 -.869E+02 0.199E+01 -.961E+00 0.766E+01 0.631E+00 0.194E-03 0.315E-03 0.225E-03 0.632E+01 0.792E+02 0.267E+01 -.723E+01 -.869E+02 -.199E+01 0.961E+00 0.766E+01 -.631E+00 -.194E-03 0.315E-03 -.225E-03 0.632E+01 -.792E+02 0.267E+01 -.723E+01 0.869E+02 -.199E+01 0.961E+00 -.766E+01 -.631E+00 -.194E-03 -.315E-03 -.225E-03 -.632E+01 -.792E+02 -.267E+01 0.723E+01 0.869E+02 0.199E+01 -.961E+00 -.766E+01 0.631E+00 0.194E-03 -.315E-03 0.225E-03 0.439E+02 -.106E+02 0.201E+02 -.507E+02 0.122E+02 -.239E+02 0.675E+01 -.167E+01 0.375E+01 -.225E-03 0.344E-03 0.121E-03 -.439E+02 -.106E+02 -.201E+02 0.507E+02 0.122E+02 0.239E+02 -.675E+01 -.167E+01 -.375E+01 0.225E-03 0.344E-03 -.121E-03 -.439E+02 0.106E+02 -.201E+02 0.507E+02 -.122E+02 0.239E+02 -.675E+01 0.167E+01 -.375E+01 0.225E-03 -.344E-03 -.121E-03 0.439E+02 0.106E+02 0.201E+02 -.507E+02 -.122E+02 -.239E+02 0.675E+01 0.167E+01 0.375E+01 -.225E-03 -.344E-03 0.121E-03 -.579E+02 -.862E-07 0.124E+02 0.649E+02 0.400E-12 -.146E+02 -.701E+01 0.000E+00 0.223E+01 0.110E-03 0.239E-07 0.259E-03 0.579E+02 0.862E-07 -.124E+02 -.649E+02 -.278E-12 0.146E+02 0.701E+01 0.000E+00 -.223E+01 -.110E-03 -.239E-07 -.259E-03 0.164E+02 0.466E-06 -.802E+02 -.170E+02 -.246E-12 0.884E+02 0.702E+00 0.000E+00 -.813E+01 0.348E-03 0.512E-08 0.139E-03 -.164E+02 -.466E-06 0.802E+02 0.170E+02 0.120E-11 -.884E+02 -.702E+00 0.000E+00 0.813E+01 -.348E-03 -.512E-08 -.139E-03 ----------------------------------------------------------------------------------------------- -.492E-10 0.331E-10 0.632E-10 -.338E-12 -.297E-12 -.298E-12 -.293E-13 0.755E-14 -.266E-13 -.245E-11 -.777E-11 0.212E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30363 0.00000 3.86646 0.031183 0.000000 0.027606 5.49786 0.00000 5.42680 -0.031183 0.000000 -0.027606 2.90821 0.00000 8.66531 -0.025363 0.000000 0.014543 15.89328 0.00000 0.62796 0.025363 0.000000 -0.014543 22.76801 4.96153 7.77536 0.026569 -0.009469 0.009033 15.73133 4.96153 1.33667 -0.026569 -0.009469 -0.009033 5.88241 3.05625 1.42729 -0.026569 0.009469 -0.009033 12.91909 3.05625 7.86598 0.026569 0.009469 0.009033 9.40075 0.00000 4.64663 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.47628 4.00889 4.69194 -0.000000 0.000000 -0.000000 14.32521 4.00889 4.60132 0.000000 0.000000 -0.000000 19.47891 3.99809 2.18720 -0.001169 0.009995 -0.054828 19.02044 3.99809 6.92482 0.001169 0.009995 0.054828 9.17151 4.01969 7.01544 0.001169 -0.009995 0.054828 9.62998 4.01969 2.27782 -0.001169 -0.009995 -0.054828 21.14091 5.28888 4.69760 0.048877 -0.044470 0.018284 17.35844 5.28888 4.41442 -0.048877 -0.044470 -0.018284 7.50951 2.72890 4.50504 -0.048877 0.044470 -0.018284 11.29198 2.72890 4.78822 0.048877 0.044470 0.018284 16.88833 2.71362 9.16864 -0.015710 0.084576 0.046249 21.61102 2.71362 -0.05661 0.015710 0.084576 -0.046249 11.76209 5.30416 0.03401 0.015710 -0.084576 -0.046249 7.03940 5.30416 9.25926 -0.015710 -0.084576 0.046249 3.91030 0.00000 2.47518 -0.028534 0.000000 -0.016761 14.89119 0.00000 6.81808 0.028534 0.000000 0.016761 2.12619 0.00000 5.52953 -0.000249 0.000000 0.014203 16.67530 0.00000 3.76374 0.000249 0.000000 -0.014203 23.18789 6.22893 1.09597 0.012668 0.000128 0.004346 15.31146 6.22893 8.01605 -0.012668 0.000128 -0.004346 5.46253 1.78885 8.10667 -0.012668 -0.000128 -0.004346 13.33896 1.78885 1.18659 0.012668 -0.000128 0.004346 20.23375 3.80876 8.54046 -0.000377 -0.019209 -0.020971 18.26560 3.80876 0.57157 0.000377 -0.019209 0.020971 8.41667 4.20902 0.66218 0.000377 0.019209 0.020971 10.38482 4.20902 8.63108 -0.000377 0.019209 -0.020971 20.74359 4.18008 3.81306 -0.049793 0.040290 0.035129 17.75575 4.18008 5.29897 0.049793 0.040290 -0.035129 7.90683 3.83770 5.38959 0.049793 -0.040290 -0.035129 10.89467 3.83770 3.90368 -0.049793 -0.040290 0.035129 20.57679 5.10111 6.05116 -0.039889 -0.016723 -0.062643 17.92256 5.10111 3.06086 0.039889 -0.016723 0.062643 8.07363 2.91667 3.15148 0.039889 0.016723 0.062643 10.72786 2.91667 6.14178 -0.039889 0.016723 -0.062643 20.68648 6.59888 4.11421 -0.019259 -0.001851 0.019217 17.81286 6.59888 4.99781 0.019259 -0.001851 -0.019217 7.96394 1.41890 5.08843 0.019259 0.001851 -0.019217 10.83756 1.41890 4.20483 -0.019259 0.001851 0.019217 20.20201 1.39572 8.89867 -0.000624 0.021398 0.029219 18.29734 1.39572 0.21336 0.000624 0.021398 -0.029219 8.44841 6.62206 0.30398 0.000624 -0.021398 -0.029219 10.35308 6.62206 8.98929 -0.000624 -0.021398 0.029219 21.09117 2.94008 1.32814 0.000680 -0.021589 -0.031383 17.40818 2.94008 7.78389 -0.000680 -0.021589 0.031383 7.55925 5.07770 7.87450 -0.000680 0.021589 0.031383 11.24224 5.07770 1.41876 0.000680 0.021589 -0.031383 22.62668 5.37345 4.79057 0.092586 0.036788 0.037095 15.87267 5.37345 4.32146 -0.092586 0.036788 -0.037095 6.02374 2.64433 4.41207 -0.092586 -0.036788 -0.037095 12.77775 2.64433 4.88119 0.092586 -0.036788 0.037095 3.38352 2.67114 0.12352 0.001884 -0.033661 0.003884 15.41798 2.67114 9.16974 -0.001884 -0.033661 -0.003884 25.26690 5.34664 9.07912 -0.001884 0.033661 -0.003884 13.23244 5.34664 0.03290 0.001884 0.033661 0.003884 0.81320 0.00000 2.08418 -0.136591 0.000000 -0.076221 17.98829 0.00000 7.20908 0.136591 0.000000 0.076221 9.93771 0.00000 6.60320 -0.028592 0.000000 0.047018 8.86378 0.00000 2.69006 0.028592 0.000000 -0.047018 3.55491 2.77214 6.09100 0.010485 0.022977 -0.017926 15.24659 2.77214 3.20226 -0.010485 0.022977 0.017926 25.09551 5.24564 3.11164 -0.010485 -0.022977 0.017926 13.40383 5.24564 6.00038 0.010485 -0.022977 -0.017926 20.20004 5.82313 1.49719 0.003641 -0.030656 -0.003847 18.29930 5.82313 7.61483 -0.003641 -0.030656 0.003847 8.45038 2.19465 7.70545 -0.003641 0.030656 0.003847 10.35112 2.19465 1.58781 0.003641 0.030656 -0.003847 19.54095 2.15234 6.12974 -0.052829 0.066262 -0.025255 18.95839 2.15234 2.98228 0.052829 0.066262 0.025255 9.10947 5.86544 3.07290 0.052829 -0.066262 0.025255 9.69203 5.86544 6.22036 -0.052829 -0.066262 -0.025255 3.57705 2.97699 3.18144 0.063152 -0.000456 0.030356 15.22445 2.97699 6.11182 -0.063152 -0.000456 -0.030356 25.07337 5.04079 6.02120 -0.063152 0.000456 -0.030356 13.42597 5.04079 3.09082 0.063152 0.000456 0.030356 12.15336 0.00000 7.91411 -0.026896 0.000000 -0.013437 6.64814 0.00000 1.37915 0.026896 0.000000 0.013437 1.78645 0.00000 1.92368 0.147652 0.000000 -0.005878 17.01505 0.00000 7.36959 -0.147652 0.000000 0.005878 0.77658 0.00000 3.06076 -0.109617 0.000000 0.091523 18.02491 0.00000 6.23250 0.109617 0.000000 -0.091523 10.85664 0.00000 7.00263 0.028575 0.000000 -0.028343 7.94485 0.00000 2.29063 -0.028575 0.000000 0.028343 9.36186 0.00000 7.38606 -0.097207 0.000000 -0.017680 9.43963 0.00000 1.90720 0.097207 0.000000 0.017680 4.18036 2.44122 6.80831 -0.009598 -0.015460 -0.015868 14.62113 2.44122 2.48495 0.009598 -0.015460 0.015868 24.47005 5.57656 2.39433 0.009598 0.015460 0.015868 14.02929 5.57656 6.71770 -0.009598 0.015460 -0.015868 3.02007 1.99283 5.80810 0.002841 -0.030490 -0.001552 15.78142 1.99283 3.48516 -0.002841 -0.030490 0.001552 25.63035 6.02495 3.39454 -0.002841 0.030490 0.001552 12.86900 6.02495 5.71748 0.002841 0.030490 -0.001552 21.11721 5.77688 1.12520 -0.071786 0.015957 -0.003528 17.38214 5.77688 7.98682 0.071786 0.015957 0.003528 7.53321 2.24090 8.07744 0.071786 -0.015957 0.003528 11.26828 2.24090 1.21582 -0.071786 -0.015957 -0.003528 20.33186 6.27509 2.36742 0.028560 0.007009 -0.059494 18.16749 6.27509 6.74460 -0.028560 0.007009 0.059494 8.31856 1.74269 6.83522 -0.028560 -0.007009 0.059494 10.48293 1.74269 2.45804 0.028560 -0.007009 -0.059494 20.33469 1.83037 5.65753 -0.014882 0.001832 -0.005806 18.16465 1.83037 3.45450 0.014882 0.001832 0.005806 8.31573 6.18741 3.54512 0.014882 -0.001832 0.005806 10.48577 6.18741 5.74815 -0.014882 -0.001832 -0.005806 19.35889 1.50074 6.83626 0.072015 0.029863 0.031241 19.14046 1.50074 2.27576 -0.072015 0.029863 -0.031241 9.29153 6.51704 2.36638 -0.072015 -0.029863 -0.031241 9.50996 6.51704 6.92688 0.072015 -0.029863 0.031241 3.69091 1.99842 3.09467 -0.021696 0.024298 -0.031872 15.11058 1.99842 6.19859 0.021696 0.024298 0.031872 24.95951 6.01936 6.10797 0.021696 -0.024298 0.031872 13.53984 6.01936 3.00405 -0.021696 -0.024298 -0.031872 22.42888 3.17169 2.52754 -0.040587 -0.012747 -0.027469 16.07046 3.17169 6.58449 0.040587 -0.012747 0.027469 6.22154 4.84609 6.67511 0.040587 0.012747 0.027469 12.57996 4.84609 2.61815 -0.040587 0.012747 -0.027469 13.10999 0.00000 7.64113 -0.032118 0.000000 0.029516 5.69150 0.00000 1.65214 0.032118 0.000000 -0.029516 12.09424 0.00000 8.89268 0.056590 0.000000 0.022020 6.70725 0.00000 0.40058 -0.056590 0.000000 -0.022020 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6419476353 eV energy without entropy= -688.6419476353 energy(sigma->0) = -688.64194764 d Force = 0.9624435E-02[ 0.720E-02, 0.120E-01] d Energy = 0.1021158E-01-0.587E-03 d Force = 0.4631058E+01[ 0.464E+01, 0.462E+01] d Ewald = 0.6733747E+01-0.210E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010212 1 .order -0.010214 -0.012697 -0.007731 (g-gl).g = 0.520E-01 g.g = 0.534E-01 gl.gl = 0.529E-01 g(Force) = 0.523E-01 g(Stress)= 0.113E-02 ortho = 0.573E-03 gamma = 0.98303 trial = 0.23517 opt step = 0.60129 (harmonic = 0.60129) maximal distance =0.02457285 next E = -688.647968 (d E = -0.01623) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1396802E-01 (-0.6653523E+00) number of electron 560.0000043 magnetization augmentation part 35.1218530 magnetization free energy = -0.676067126706E+03 energy without entropy= -0.676067126706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1213027E-01 (-0.1561754E-01) number of electron 560.0000043 magnetization augmentation part 35.1334351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9207 0.9207 free energy = -0.676079256972E+03 energy without entropy= -0.676079256972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1055206E-02 (-0.3669648E-03) number of electron 560.0000043 magnetization augmentation part 35.1329105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4509 1.0549 1.8470 free energy = -0.676078201767E+03 energy without entropy= -0.676078201767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1570718E-03 (-0.2344117E-03) number of electron 560.0000043 magnetization augmentation part 35.1295807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4453 2.3379 0.9991 0.9991 free energy = -0.676078044695E+03 energy without entropy= -0.676078044695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.9259071E-05 (-0.4124308E-04) number of electron 560.0000043 magnetization augmentation part 35.1304919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 2.5513 1.0792 1.0792 0.8026 free energy = -0.676078053954E+03 energy without entropy= -0.676078053954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.5195965E-05 (-0.7908981E-05) number of electron 560.0000043 magnetization augmentation part 35.1304919 magnetization free energy = -0.676078059150E+03 energy without entropy= -0.676078059150E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3630 2 -35.3630 3 -35.0753 4 -35.0753 5 -34.8575 6 -34.8575 7 -34.8575 8 -34.8575 9 -38.8241 10 -39.3944 11 -38.8440 12 -38.8440 13 -38.8174 14 -38.8174 15 -38.8174 16 -38.8174 17 -94.9978 18 -94.9978 19 -94.9978 20 -94.9978 21 -94.7169 22 -94.7169 23 -94.7169 24 -94.7169 25 -93.7997 26 -93.7997 27 -93.5103 28 -93.5103 29 -93.1657 30 -93.1657 31 -93.1657 32 -93.1657 33 -74.2772 34 -74.2772 35 -74.2772 36 -74.2772 37 -74.4655 38 -74.4655 39 -74.4655 40 -74.4655 41 -74.5160 42 -74.5160 43 -74.5160 44 -74.5160 45 -74.6638 46 -74.6638 47 -74.6638 48 -74.6638 49 -74.4617 50 -74.4617 51 -74.4617 52 -74.4617 53 -74.3715 54 -74.3715 55 -74.3715 56 -74.3715 57 -74.5846 58 -74.5846 59 -74.5846 60 -74.5846 61 -74.0390 62 -74.0390 63 -74.0390 64 -74.0390 65 -75.4996 66 -75.4996 67 -74.6538 68 -74.6538 69 -75.0427 70 -75.0427 71 -75.0427 72 -75.0427 73 -74.5826 74 -74.5827 75 -74.5826 76 -74.5827 77 -75.0732 78 -75.0732 79 -75.0732 80 -75.0732 81 -74.9416 82 -74.9416 83 -74.9416 84 -74.9416 85 -74.8966 86 -74.8966 87 -38.8616 88 -38.8616 89 -39.3073 90 -39.3073 91 -37.7580 92 -37.7580 93 -38.7528 94 -38.7528 95 -38.1322 96 -38.1322 97 -38.1322 98 -38.1322 99 -38.6282 100 -38.6282 101 -38.6282 102 -38.6282 103 -37.9941 104 -37.9940 105 -37.9941 106 -37.9940 107 -38.2127 108 -38.2127 109 -38.2127 110 -38.2127 111 -38.7130 112 -38.7131 113 -38.7130 114 -38.7131 115 -38.7571 116 -38.7571 117 -38.7571 118 -38.7571 119 -38.4812 120 -38.4812 121 -38.4812 122 -38.4812 123 -38.2024 124 -38.2023 125 -38.2024 126 -38.2023 127 -38.3557 128 -38.3557 129 -38.5630 130 -38.5630 E-fermi : -0.0708 XC(G=0): -8.6430 alpha+bet : -7.8824 Fermi energy: -0.0708089117 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0855 2.00000 2 -28.0855 2.00000 3 -27.8107 2.00000 4 -27.8106 2.00000 5 -27.5921 2.00000 6 -27.5920 2.00000 7 -27.5857 2.00000 8 -27.5856 2.00000 9 -23.4279 2.00000 10 -23.4184 2.00000 11 -23.3615 2.00000 12 -23.3586 2.00000 13 -23.1469 2.00000 14 -23.1382 2.00000 15 -23.0800 2.00000 16 -23.0734 2.00000 17 -20.2640 2.00000 18 -20.2482 2.00000 19 -19.7981 2.00000 20 -19.7882 2.00000 21 -19.7781 2.00000 22 -19.7621 2.00000 23 -19.7529 2.00000 24 -19.7466 2.00000 25 -19.7377 2.00000 26 -19.7119 2.00000 27 -19.6576 2.00000 28 -19.6532 2.00000 29 -19.6256 2.00000 30 -19.6204 2.00000 31 -19.5480 2.00000 32 -19.5426 2.00000 33 -19.4842 2.00000 34 -19.4616 2.00000 35 -19.4563 2.00000 36 -19.4065 2.00000 37 -19.2715 2.00000 38 -19.2410 2.00000 39 -19.1992 2.00000 40 -19.1943 2.00000 41 -19.1928 2.00000 42 -19.1834 2.00000 43 -19.1645 2.00000 44 -19.1466 2.00000 45 -19.1462 2.00000 46 -19.1131 2.00000 47 -19.0729 2.00000 48 -19.0548 2.00000 49 -19.0224 2.00000 50 -19.0143 2.00000 51 -18.9831 2.00000 52 -18.9564 2.00000 53 -18.9356 2.00000 54 -18.9154 2.00000 55 -18.9115 2.00000 56 -18.8905 2.00000 57 -18.8681 2.00000 58 -18.8645 2.00000 59 -18.8451 2.00000 60 -18.8243 2.00000 61 -18.7832 2.00000 62 -18.7642 2.00000 63 -13.4811 2.00000 64 -13.4793 2.00000 65 -13.0622 2.00000 66 -13.0616 2.00000 67 -12.9369 2.00000 68 -12.9347 2.00000 69 -12.8059 2.00000 70 -12.8036 2.00000 71 -11.6097 2.00000 72 -11.6095 2.00000 73 -11.5824 2.00000 74 -11.5804 2.00000 75 -11.5578 2.00000 76 -11.5577 2.00000 77 -11.3518 2.00000 78 -11.3515 2.00000 79 -11.3078 2.00000 80 -11.3043 2.00000 81 -11.2952 2.00000 82 -11.2940 2.00000 83 -11.1782 2.00000 84 -11.1701 2.00000 85 -11.1406 2.00000 86 -11.1332 2.00000 87 -11.1098 2.00000 88 -11.1072 2.00000 89 -11.0894 2.00000 90 -11.0873 2.00000 91 -11.0857 2.00000 92 -11.0848 2.00000 93 -11.0725 2.00000 94 -11.0723 2.00000 95 -9.4975 2.00000 96 -9.3178 2.00000 97 -9.2858 2.00000 98 -9.1515 2.00000 99 -9.1048 2.00000 100 -8.8624 2.00000 101 -8.8438 2.00000 102 -8.6882 2.00000 103 -8.1509 2.00000 104 -8.0932 2.00000 105 -7.7805 2.00000 106 -7.7294 2.00000 107 -7.6696 2.00000 108 -7.6490 2.00000 109 -7.6375 2.00000 110 -7.6225 2.00000 111 -7.6156 2.00000 112 -7.5419 2.00000 113 -7.5211 2.00000 114 -7.4984 2.00000 115 -7.4909 2.00000 116 -7.4894 2.00000 117 -7.4514 2.00000 118 -7.4277 2.00000 119 -7.3740 2.00000 120 -7.3531 2.00000 121 -7.2307 2.00000 122 -7.1971 2.00000 123 -7.0978 2.00000 124 -7.0258 2.00000 125 -6.9981 2.00000 126 -6.9589 2.00000 127 -6.9337 2.00000 128 -6.8829 2.00000 129 -6.8088 2.00000 130 -6.7401 2.00000 131 -6.6377 2.00000 132 -6.6348 2.00000 133 -6.6156 2.00000 134 -6.6031 2.00000 135 -6.5281 2.00000 136 -6.4974 2.00000 137 -6.4210 2.00000 138 -6.4000 2.00000 139 -6.3588 2.00000 140 -6.2540 2.00000 141 -6.2330 2.00000 142 -6.1942 2.00000 143 -6.1057 2.00000 144 -6.0959 2.00000 145 -5.9775 2.00000 146 -5.9543 2.00000 147 -5.7663 2.00000 148 -5.7186 2.00000 149 -5.3530 2.00000 150 -5.2994 2.00000 151 -5.2860 2.00000 152 -5.2309 2.00000 153 -5.1860 2.00000 154 -5.1715 2.00000 155 -4.9426 2.00000 156 -4.8554 2.00000 157 -4.8422 2.00000 158 -4.6739 2.00000 159 -4.6590 2.00000 160 -4.6070 2.00000 161 -4.5441 2.00000 162 -4.4185 2.00000 163 -4.4112 2.00000 164 -4.3917 2.00000 165 -4.2695 2.00000 166 -4.2644 2.00000 167 -4.0662 2.00000 168 -4.0502 2.00000 169 -3.7684 2.00000 170 -3.6630 2.00000 171 -3.6475 2.00000 172 -3.6377 2.00000 173 -3.5598 2.00000 174 -3.5218 2.00000 175 -3.5139 2.00000 176 -3.4990 2.00000 177 -3.4696 2.00000 178 -3.4494 2.00000 179 -3.4083 2.00000 180 -3.3816 2.00000 181 -3.3623 2.00000 182 -3.3159 2.00000 183 -3.2948 2.00000 184 -3.2550 2.00000 185 -3.2446 2.00000 186 -3.2355 2.00000 187 -3.1901 2.00000 188 -3.1486 2.00000 189 -3.1052 2.00000 190 -3.0947 2.00000 191 -3.0362 2.00000 192 -3.0279 2.00000 193 -2.9753 2.00000 194 -2.9626 2.00000 195 -2.9486 2.00000 196 -2.8682 2.00000 197 -2.8630 2.00000 198 -2.8429 2.00000 199 -2.8086 2.00000 200 -2.7803 2.00000 201 -2.7395 2.00000 202 -2.6852 2.00000 203 -2.6133 2.00000 204 -2.5904 2.00000 205 -2.5839 2.00000 206 -2.5734 2.00000 207 -2.5338 2.00000 208 -2.5089 2.00000 209 -2.4274 2.00000 210 -2.3841 2.00000 211 -2.3665 2.00000 212 -2.3088 2.00000 213 -2.3037 2.00000 214 -2.2445 2.00000 215 -2.1530 2.00000 216 -2.1115 2.00000 217 -2.0644 2.00000 218 -2.0410 2.00000 219 -2.0211 2.00000 220 -1.9343 2.00000 221 -1.8742 2.00000 222 -1.8723 2.00000 223 -1.8053 2.00000 224 -1.7980 2.00000 225 -1.7931 2.00000 226 -1.7876 2.00000 227 -1.7566 2.00000 228 -1.7267 2.00000 229 -1.6759 2.00000 230 -1.6406 2.00000 231 -1.6234 2.00000 232 -1.5834 2.00000 233 -1.5620 2.00000 234 -1.5301 2.00000 235 -1.4960 2.00000 236 -1.4752 2.00000 237 -1.3652 2.00000 238 -1.3536 2.00000 239 -1.3408 2.00000 240 -1.3147 2.00000 241 -1.2513 2.00000 242 -1.2455 2.00000 243 -1.2386 2.00000 244 -1.2228 2.00000 245 -1.2196 2.00000 246 -1.1636 2.00000 247 -1.1600 2.00000 248 -1.1491 2.00000 249 -1.1268 2.00000 250 -1.1000 2.00000 251 -1.0885 2.00000 252 -1.0235 2.00000 253 -1.0076 2.00000 254 -0.9977 2.00000 255 -0.9881 2.00000 256 -0.9669 2.00000 257 -0.9579 2.00000 258 -0.9449 2.00000 259 -0.9221 2.00000 260 -0.9086 2.00000 261 -0.8993 2.00000 262 -0.8852 2.00000 263 -0.8672 2.00000 264 -0.8481 2.00000 265 -0.8387 2.00000 266 -0.8337 2.00000 267 -0.8311 2.00000 268 -0.7902 2.00000 269 -0.7831 2.00000 270 -0.7625 2.00000 271 -0.7284 2.00000 272 -0.6989 2.00000 273 -0.6918 2.00000 274 -0.6693 2.00000 275 -0.5870 2.00000 276 -0.5753 2.00000 277 -0.5662 2.00000 278 -0.5555 2.00000 279 -0.4365 2.00000 280 -0.4091 2.00000 281 4.6146 0.00000 282 5.7677 0.00000 283 5.8877 0.00000 284 6.3234 0.00000 285 6.4846 0.00000 286 6.5377 0.00000 287 6.5476 0.00000 288 6.7024 0.00000 289 6.7697 0.00000 290 6.8203 0.00000 291 7.0360 0.00000 292 7.0707 0.00000 293 7.0724 0.00000 294 7.1437 0.00000 295 7.2554 0.00000 296 7.2673 0.00000 297 7.3480 0.00000 298 7.4205 0.00000 299 7.4375 0.00000 300 7.5512 0.00000 301 7.6671 0.00000 302 7.6841 0.00000 303 7.7006 0.00000 304 7.7148 0.00000 305 7.8049 0.00000 306 7.8095 0.00000 307 7.8382 0.00000 308 7.8539 0.00000 309 7.8842 0.00000 310 7.9666 0.00000 311 7.9842 0.00000 312 7.9956 0.00000 313 8.0305 0.00000 314 8.0776 0.00000 315 8.1277 0.00000 316 8.1613 0.00000 317 8.1729 0.00000 318 8.1875 0.00000 319 8.2185 0.00000 320 8.2308 0.00000 321 8.2551 0.00000 322 8.2647 0.00000 323 8.2856 0.00000 324 8.3222 0.00000 325 8.4128 0.00000 326 8.4343 0.00000 327 8.5091 0.00000 328 8.5329 0.00000 329 8.5356 0.00000 330 8.6010 0.00000 331 8.6343 0.00000 332 8.6404 0.00000 333 8.6752 0.00000 334 8.6806 0.00000 335 8.7078 0.00000 336 8.7637 0.00000 337 8.7779 0.00000 338 8.7980 0.00000 339 8.8106 0.00000 340 8.8109 0.00000 341 8.8742 0.00000 342 8.8865 0.00000 343 8.9033 0.00000 344 9.0195 0.00000 345 9.0349 0.00000 346 9.0462 0.00000 347 9.0560 0.00000 348 9.0601 0.00000 349 9.0981 0.00000 350 9.1539 0.00000 351 9.1793 0.00000 352 9.2460 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0855 2.00000 2 -28.0855 2.00000 3 -27.8106 2.00000 4 -27.8106 2.00000 5 -27.5921 2.00000 6 -27.5921 2.00000 7 -27.5857 2.00000 8 -27.5857 2.00000 9 -23.4270 2.00000 10 -23.4193 2.00000 11 -23.3623 2.00000 12 -23.3577 2.00000 13 -23.1473 2.00000 14 -23.1378 2.00000 15 -23.0795 2.00000 16 -23.0739 2.00000 17 -20.2640 2.00000 18 -20.2482 2.00000 19 -19.7997 2.00000 20 -19.7801 2.00000 21 -19.7799 2.00000 22 -19.7683 2.00000 23 -19.7556 2.00000 24 -19.7393 2.00000 25 -19.7380 2.00000 26 -19.7140 2.00000 27 -19.6553 2.00000 28 -19.6551 2.00000 29 -19.6244 2.00000 30 -19.6236 2.00000 31 -19.5455 2.00000 32 -19.5447 2.00000 33 -19.4838 2.00000 34 -19.4625 2.00000 35 -19.4549 2.00000 36 -19.4071 2.00000 37 -19.2662 2.00000 38 -19.2456 2.00000 39 -19.2010 2.00000 40 -19.1969 2.00000 41 -19.1906 2.00000 42 -19.1830 2.00000 43 -19.1647 2.00000 44 -19.1514 2.00000 45 -19.1406 2.00000 46 -19.1083 2.00000 47 -19.0787 2.00000 48 -19.0607 2.00000 49 -19.0129 2.00000 50 -19.0082 2.00000 51 -18.9891 2.00000 52 -18.9592 2.00000 53 -18.9354 2.00000 54 -18.9142 2.00000 55 -18.9129 2.00000 56 -18.8902 2.00000 57 -18.8669 2.00000 58 -18.8654 2.00000 59 -18.8444 2.00000 60 -18.8247 2.00000 61 -18.7837 2.00000 62 -18.7640 2.00000 63 -13.4803 2.00000 64 -13.4801 2.00000 65 -13.0622 2.00000 66 -13.0616 2.00000 67 -12.9361 2.00000 68 -12.9356 2.00000 69 -12.8049 2.00000 70 -12.8044 2.00000 71 -11.6099 2.00000 72 -11.6094 2.00000 73 -11.5818 2.00000 74 -11.5810 2.00000 75 -11.5578 2.00000 76 -11.5577 2.00000 77 -11.3517 2.00000 78 -11.3516 2.00000 79 -11.3068 2.00000 80 -11.3059 2.00000 81 -11.2949 2.00000 82 -11.2942 2.00000 83 -11.1746 2.00000 84 -11.1743 2.00000 85 -11.1366 2.00000 86 -11.1365 2.00000 87 -11.1085 2.00000 88 -11.1084 2.00000 89 -11.0887 2.00000 90 -11.0882 2.00000 91 -11.0854 2.00000 92 -11.0851 2.00000 93 -11.0725 2.00000 94 -11.0724 2.00000 95 -9.4780 2.00000 96 -9.3703 2.00000 97 -9.2654 2.00000 98 -9.1493 2.00000 99 -9.0639 2.00000 100 -8.9111 2.00000 101 -8.8264 2.00000 102 -8.6910 2.00000 103 -8.1504 2.00000 104 -8.0942 2.00000 105 -7.7725 2.00000 106 -7.7424 2.00000 107 -7.6619 2.00000 108 -7.6573 2.00000 109 -7.6506 2.00000 110 -7.6231 2.00000 111 -7.5772 2.00000 112 -7.5696 2.00000 113 -7.5076 2.00000 114 -7.5072 2.00000 115 -7.4771 2.00000 116 -7.4749 2.00000 117 -7.4247 2.00000 118 -7.4197 2.00000 119 -7.3906 2.00000 120 -7.3745 2.00000 121 -7.1895 2.00000 122 -7.1622 2.00000 123 -7.1308 2.00000 124 -7.0912 2.00000 125 -7.0423 2.00000 126 -7.0000 2.00000 127 -6.9241 2.00000 128 -6.8717 2.00000 129 -6.7348 2.00000 130 -6.7117 2.00000 131 -6.6920 2.00000 132 -6.6492 2.00000 133 -6.5934 2.00000 134 -6.5463 2.00000 135 -6.5262 2.00000 136 -6.5000 2.00000 137 -6.4571 2.00000 138 -6.4213 2.00000 139 -6.3381 2.00000 140 -6.2743 2.00000 141 -6.2223 2.00000 142 -6.1953 2.00000 143 -6.1000 2.00000 144 -6.0980 2.00000 145 -5.9828 2.00000 146 -5.9467 2.00000 147 -5.7596 2.00000 148 -5.7262 2.00000 149 -5.3387 2.00000 150 -5.3113 2.00000 151 -5.2816 2.00000 152 -5.2208 2.00000 153 -5.2117 2.00000 154 -5.1754 2.00000 155 -4.9025 2.00000 156 -4.8917 2.00000 157 -4.7806 2.00000 158 -4.7364 2.00000 159 -4.6434 2.00000 160 -4.6218 2.00000 161 -4.4934 2.00000 162 -4.4430 2.00000 163 -4.4141 2.00000 164 -4.4009 2.00000 165 -4.2748 2.00000 166 -4.2652 2.00000 167 -4.0737 2.00000 168 -4.0436 2.00000 169 -3.7864 2.00000 170 -3.6754 2.00000 171 -3.6292 2.00000 172 -3.6150 2.00000 173 -3.5563 2.00000 174 -3.5437 2.00000 175 -3.5193 2.00000 176 -3.5059 2.00000 177 -3.4688 2.00000 178 -3.4559 2.00000 179 -3.4235 2.00000 180 -3.3991 2.00000 181 -3.3472 2.00000 182 -3.3206 2.00000 183 -3.2670 2.00000 184 -3.2658 2.00000 185 -3.2281 2.00000 186 -3.2128 2.00000 187 -3.1856 2.00000 188 -3.1410 2.00000 189 -3.1191 2.00000 190 -3.1028 2.00000 191 -3.0394 2.00000 192 -2.9977 2.00000 193 -2.9806 2.00000 194 -2.9506 2.00000 195 -2.9418 2.00000 196 -2.9204 2.00000 197 -2.8633 2.00000 198 -2.8597 2.00000 199 -2.8182 2.00000 200 -2.7561 2.00000 201 -2.7151 2.00000 202 -2.6877 2.00000 203 -2.6005 2.00000 204 -2.5920 2.00000 205 -2.5828 2.00000 206 -2.5704 2.00000 207 -2.5278 2.00000 208 -2.5141 2.00000 209 -2.4272 2.00000 210 -2.3992 2.00000 211 -2.3373 2.00000 212 -2.3337 2.00000 213 -2.2740 2.00000 214 -2.2643 2.00000 215 -2.1452 2.00000 216 -2.0989 2.00000 217 -2.0779 2.00000 218 -2.0536 2.00000 219 -2.0209 2.00000 220 -1.9579 2.00000 221 -1.8959 2.00000 222 -1.8832 2.00000 223 -1.8182 2.00000 224 -1.8028 2.00000 225 -1.7632 2.00000 226 -1.7460 2.00000 227 -1.7449 2.00000 228 -1.7009 2.00000 229 -1.6888 2.00000 230 -1.6614 2.00000 231 -1.6432 2.00000 232 -1.5702 2.00000 233 -1.5525 2.00000 234 -1.5294 2.00000 235 -1.4975 2.00000 236 -1.4725 2.00000 237 -1.3699 2.00000 238 -1.3374 2.00000 239 -1.3290 2.00000 240 -1.3084 2.00000 241 -1.2764 2.00000 242 -1.2521 2.00000 243 -1.2508 2.00000 244 -1.2310 2.00000 245 -1.2070 2.00000 246 -1.1663 2.00000 247 -1.1653 2.00000 248 -1.1484 2.00000 249 -1.1140 2.00000 250 -1.0928 2.00000 251 -1.0685 2.00000 252 -1.0557 2.00000 253 -1.0358 2.00000 254 -1.0194 2.00000 255 -0.9764 2.00000 256 -0.9695 2.00000 257 -0.9486 2.00000 258 -0.9404 2.00000 259 -0.9310 2.00000 260 -0.9089 2.00000 261 -0.8831 2.00000 262 -0.8774 2.00000 263 -0.8585 2.00000 264 -0.8485 2.00000 265 -0.8310 2.00000 266 -0.8158 2.00000 267 -0.8103 2.00000 268 -0.8057 2.00000 269 -0.7727 2.00000 270 -0.7646 2.00000 271 -0.7493 2.00000 272 -0.7359 2.00000 273 -0.6875 2.00000 274 -0.6668 2.00000 275 -0.6210 2.00000 276 -0.5689 2.00000 277 -0.5604 2.00000 278 -0.5122 2.00000 279 -0.4423 2.00000 280 -0.4269 2.00000 281 4.9307 0.00000 282 5.1819 0.00000 283 6.0481 0.00000 284 6.2009 0.00000 285 6.4353 0.00000 286 6.5841 0.00000 287 6.5995 0.00000 288 6.6581 0.00000 289 6.8580 0.00000 290 6.9000 0.00000 291 7.0725 0.00000 292 7.0850 0.00000 293 7.2140 0.00000 294 7.2445 0.00000 295 7.2743 0.00000 296 7.3240 0.00000 297 7.3521 0.00000 298 7.4507 0.00000 299 7.4521 0.00000 300 7.5145 0.00000 301 7.6201 0.00000 302 7.6561 0.00000 303 7.6818 0.00000 304 7.7026 0.00000 305 7.7309 0.00000 306 7.7804 0.00000 307 7.8461 0.00000 308 7.8695 0.00000 309 7.8949 0.00000 310 7.9616 0.00000 311 7.9649 0.00000 312 7.9788 0.00000 313 7.9974 0.00000 314 8.0688 0.00000 315 8.0777 0.00000 316 8.1368 0.00000 317 8.1469 0.00000 318 8.1483 0.00000 319 8.2136 0.00000 320 8.2311 0.00000 321 8.2842 0.00000 322 8.2981 0.00000 323 8.3756 0.00000 324 8.3794 0.00000 325 8.3842 0.00000 326 8.4288 0.00000 327 8.4514 0.00000 328 8.4541 0.00000 329 8.5235 0.00000 330 8.5479 0.00000 331 8.5634 0.00000 332 8.6062 0.00000 333 8.6405 0.00000 334 8.6500 0.00000 335 8.7088 0.00000 336 8.7377 0.00000 337 8.7620 0.00000 338 8.8117 0.00000 339 8.8448 0.00000 340 8.8887 0.00000 341 8.9219 0.00000 342 8.9394 0.00000 343 8.9728 0.00000 344 8.9819 0.00000 345 8.9882 0.00000 346 8.9975 0.00000 347 9.0826 0.00000 348 9.1292 0.00000 349 9.1367 0.00000 350 9.1746 0.00000 351 9.1995 0.00000 352 9.2094 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0855 2.00000 2 -28.0855 2.00000 3 -27.8107 2.00000 4 -27.8106 2.00000 5 -27.5921 2.00000 6 -27.5920 2.00000 7 -27.5857 2.00000 8 -27.5856 2.00000 9 -23.4262 2.00000 10 -23.4202 2.00000 11 -23.3633 2.00000 12 -23.3568 2.00000 13 -23.1478 2.00000 14 -23.1373 2.00000 15 -23.0790 2.00000 16 -23.0744 2.00000 17 -20.2640 2.00000 18 -20.2482 2.00000 19 -19.7989 2.00000 20 -19.7788 2.00000 21 -19.7752 2.00000 22 -19.7674 2.00000 23 -19.7607 2.00000 24 -19.7449 2.00000 25 -19.7402 2.00000 26 -19.7084 2.00000 27 -19.6555 2.00000 28 -19.6547 2.00000 29 -19.6298 2.00000 30 -19.6203 2.00000 31 -19.5458 2.00000 32 -19.5444 2.00000 33 -19.4834 2.00000 34 -19.4629 2.00000 35 -19.4546 2.00000 36 -19.4071 2.00000 37 -19.2603 2.00000 38 -19.2490 2.00000 39 -19.2092 2.00000 40 -19.1977 2.00000 41 -19.1861 2.00000 42 -19.1829 2.00000 43 -19.1615 2.00000 44 -19.1556 2.00000 45 -19.1364 2.00000 46 -19.1129 2.00000 47 -19.0841 2.00000 48 -19.0447 2.00000 49 -19.0207 2.00000 50 -19.0043 2.00000 51 -18.9944 2.00000 52 -18.9579 2.00000 53 -18.9361 2.00000 54 -18.9140 2.00000 55 -18.9127 2.00000 56 -18.8895 2.00000 57 -18.8667 2.00000 58 -18.8659 2.00000 59 -18.8440 2.00000 60 -18.8251 2.00000 61 -18.7842 2.00000 62 -18.7637 2.00000 63 -13.4808 2.00000 64 -13.4796 2.00000 65 -13.0628 2.00000 66 -13.0611 2.00000 67 -12.9364 2.00000 68 -12.9352 2.00000 69 -12.8062 2.00000 70 -12.8030 2.00000 71 -11.6102 2.00000 72 -11.6093 2.00000 73 -11.5815 2.00000 74 -11.5812 2.00000 75 -11.5579 2.00000 76 -11.5576 2.00000 77 -11.3518 2.00000 78 -11.3515 2.00000 79 -11.3069 2.00000 80 -11.3057 2.00000 81 -11.2950 2.00000 82 -11.2946 2.00000 83 -11.1785 2.00000 84 -11.1695 2.00000 85 -11.1401 2.00000 86 -11.1345 2.00000 87 -11.1102 2.00000 88 -11.1068 2.00000 89 -11.0898 2.00000 90 -11.0866 2.00000 91 -11.0856 2.00000 92 -11.0852 2.00000 93 -11.0725 2.00000 94 -11.0725 2.00000 95 -9.5000 2.00000 96 -9.3073 2.00000 97 -9.2715 2.00000 98 -9.1271 2.00000 99 -9.1231 2.00000 100 -8.9003 2.00000 101 -8.8862 2.00000 102 -8.6316 2.00000 103 -8.1499 2.00000 104 -8.0983 2.00000 105 -7.7649 2.00000 106 -7.7470 2.00000 107 -7.6797 2.00000 108 -7.6688 2.00000 109 -7.6510 2.00000 110 -7.6116 2.00000 111 -7.6068 2.00000 112 -7.5342 2.00000 113 -7.4998 2.00000 114 -7.4870 2.00000 115 -7.4804 2.00000 116 -7.4726 2.00000 117 -7.4599 2.00000 118 -7.3857 2.00000 119 -7.3828 2.00000 120 -7.3813 2.00000 121 -7.2270 2.00000 122 -7.1784 2.00000 123 -7.1381 2.00000 124 -7.0631 2.00000 125 -7.0225 2.00000 126 -6.9811 2.00000 127 -6.9348 2.00000 128 -6.8446 2.00000 129 -6.8328 2.00000 130 -6.7510 2.00000 131 -6.6198 2.00000 132 -6.6090 2.00000 133 -6.5954 2.00000 134 -6.5475 2.00000 135 -6.5136 2.00000 136 -6.5073 2.00000 137 -6.4638 2.00000 138 -6.4339 2.00000 139 -6.3562 2.00000 140 -6.2611 2.00000 141 -6.2236 2.00000 142 -6.1886 2.00000 143 -6.1076 2.00000 144 -6.0944 2.00000 145 -5.9906 2.00000 146 -5.9367 2.00000 147 -5.7529 2.00000 148 -5.7337 2.00000 149 -5.3566 2.00000 150 -5.2936 2.00000 151 -5.2614 2.00000 152 -5.2439 2.00000 153 -5.2090 2.00000 154 -5.1726 2.00000 155 -4.9272 2.00000 156 -4.8713 2.00000 157 -4.7709 2.00000 158 -4.7111 2.00000 159 -4.6840 2.00000 160 -4.6054 2.00000 161 -4.4966 2.00000 162 -4.4697 2.00000 163 -4.4121 2.00000 164 -4.3818 2.00000 165 -4.2793 2.00000 166 -4.2686 2.00000 167 -4.0739 2.00000 168 -4.0416 2.00000 169 -3.8010 2.00000 170 -3.6492 2.00000 171 -3.6453 2.00000 172 -3.6259 2.00000 173 -3.5517 2.00000 174 -3.5426 2.00000 175 -3.5155 2.00000 176 -3.5059 2.00000 177 -3.4728 2.00000 178 -3.4254 2.00000 179 -3.4245 2.00000 180 -3.4148 2.00000 181 -3.3741 2.00000 182 -3.3058 2.00000 183 -3.2748 2.00000 184 -3.2677 2.00000 185 -3.2222 2.00000 186 -3.2116 2.00000 187 -3.1577 2.00000 188 -3.1497 2.00000 189 -3.1442 2.00000 190 -3.0911 2.00000 191 -3.0318 2.00000 192 -3.0303 2.00000 193 -2.9737 2.00000 194 -2.9545 2.00000 195 -2.9199 2.00000 196 -2.9044 2.00000 197 -2.8914 2.00000 198 -2.8535 2.00000 199 -2.7712 2.00000 200 -2.7442 2.00000 201 -2.7289 2.00000 202 -2.6751 2.00000 203 -2.6054 2.00000 204 -2.5965 2.00000 205 -2.5887 2.00000 206 -2.5792 2.00000 207 -2.5508 2.00000 208 -2.4879 2.00000 209 -2.4218 2.00000 210 -2.4089 2.00000 211 -2.3842 2.00000 212 -2.2920 2.00000 213 -2.2742 2.00000 214 -2.2537 2.00000 215 -2.1635 2.00000 216 -2.0937 2.00000 217 -2.0558 2.00000 218 -2.0535 2.00000 219 -2.0426 2.00000 220 -1.9599 2.00000 221 -1.8772 2.00000 222 -1.8525 2.00000 223 -1.8271 2.00000 224 -1.7962 2.00000 225 -1.7957 2.00000 226 -1.7607 2.00000 227 -1.7603 2.00000 228 -1.7326 2.00000 229 -1.6707 2.00000 230 -1.6561 2.00000 231 -1.6315 2.00000 232 -1.5580 2.00000 233 -1.5550 2.00000 234 -1.5304 2.00000 235 -1.5055 2.00000 236 -1.4640 2.00000 237 -1.3679 2.00000 238 -1.3422 2.00000 239 -1.3270 2.00000 240 -1.3092 2.00000 241 -1.3092 2.00000 242 -1.2406 2.00000 243 -1.2337 2.00000 244 -1.2325 2.00000 245 -1.2199 2.00000 246 -1.1759 2.00000 247 -1.1651 2.00000 248 -1.1361 2.00000 249 -1.1155 2.00000 250 -1.0740 2.00000 251 -1.0606 2.00000 252 -1.0523 2.00000 253 -1.0142 2.00000 254 -1.0131 2.00000 255 -0.9976 2.00000 256 -0.9800 2.00000 257 -0.9654 2.00000 258 -0.9453 2.00000 259 -0.9063 2.00000 260 -0.9034 2.00000 261 -0.9012 2.00000 262 -0.8726 2.00000 263 -0.8656 2.00000 264 -0.8629 2.00000 265 -0.8333 2.00000 266 -0.8288 2.00000 267 -0.8135 2.00000 268 -0.8004 2.00000 269 -0.7724 2.00000 270 -0.7463 2.00000 271 -0.7412 2.00000 272 -0.7314 2.00000 273 -0.6987 2.00000 274 -0.6649 2.00000 275 -0.6149 2.00000 276 -0.5844 2.00000 277 -0.5571 2.00000 278 -0.5269 2.00000 279 -0.4328 2.00000 280 -0.4178 2.00000 281 5.1125 0.00000 282 5.3353 0.00000 283 5.4738 0.00000 284 6.0744 0.00000 285 6.4112 0.00000 286 6.5786 0.00000 287 6.7514 0.00000 288 6.8745 0.00000 289 6.9068 0.00000 290 6.9357 0.00000 291 7.0694 0.00000 292 7.1163 0.00000 293 7.2855 0.00000 294 7.2883 0.00000 295 7.3144 0.00000 296 7.3418 0.00000 297 7.3512 0.00000 298 7.4473 0.00000 299 7.4744 0.00000 300 7.4780 0.00000 301 7.5190 0.00000 302 7.6419 0.00000 303 7.6760 0.00000 304 7.7170 0.00000 305 7.7664 0.00000 306 7.8145 0.00000 307 7.8172 0.00000 308 7.8747 0.00000 309 7.9143 0.00000 310 7.9249 0.00000 311 7.9620 0.00000 312 7.9821 0.00000 313 7.9848 0.00000 314 8.0077 0.00000 315 8.0680 0.00000 316 8.1045 0.00000 317 8.1574 0.00000 318 8.2012 0.00000 319 8.2100 0.00000 320 8.2461 0.00000 321 8.2697 0.00000 322 8.2841 0.00000 323 8.3400 0.00000 324 8.3878 0.00000 325 8.3956 0.00000 326 8.4064 0.00000 327 8.4456 0.00000 328 8.5134 0.00000 329 8.5508 0.00000 330 8.5555 0.00000 331 8.5988 0.00000 332 8.6054 0.00000 333 8.6105 0.00000 334 8.6648 0.00000 335 8.6996 0.00000 336 8.7096 0.00000 337 8.7711 0.00000 338 8.7864 0.00000 339 8.8049 0.00000 340 8.8185 0.00000 341 8.8319 0.00000 342 8.8364 0.00000 343 8.9228 0.00000 344 8.9380 0.00000 345 8.9756 0.00000 346 8.9886 0.00000 347 9.0223 0.00000 348 9.1738 0.00000 349 9.1858 0.00000 350 9.2000 0.00000 351 9.2008 0.00000 352 9.2134 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0855 2.00000 2 -28.0855 2.00000 3 -27.8107 2.00000 4 -27.8106 2.00000 5 -27.5921 2.00000 6 -27.5920 2.00000 7 -27.5857 2.00000 8 -27.5856 2.00000 9 -23.4275 2.00000 10 -23.4181 2.00000 11 -23.3613 2.00000 12 -23.3584 2.00000 13 -23.1471 2.00000 14 -23.1385 2.00000 15 -23.0801 2.00000 16 -23.0735 2.00000 17 -20.2566 2.00000 18 -20.2558 2.00000 19 -19.8147 2.00000 20 -19.7933 2.00000 21 -19.7777 2.00000 22 -19.7515 2.00000 23 -19.7482 2.00000 24 -19.7443 2.00000 25 -19.7397 2.00000 26 -19.6992 2.00000 27 -19.6533 2.00000 28 -19.6516 2.00000 29 -19.6274 2.00000 30 -19.6234 2.00000 31 -19.5467 2.00000 32 -19.5428 2.00000 33 -19.4901 2.00000 34 -19.4697 2.00000 35 -19.4597 2.00000 36 -19.3932 2.00000 37 -19.2689 2.00000 38 -19.2399 2.00000 39 -19.2000 2.00000 40 -19.1945 2.00000 41 -19.1931 2.00000 42 -19.1828 2.00000 43 -19.1635 2.00000 44 -19.1486 2.00000 45 -19.1483 2.00000 46 -19.0947 2.00000 47 -19.0726 2.00000 48 -19.0514 2.00000 49 -19.0463 2.00000 50 -18.9971 2.00000 51 -18.9961 2.00000 52 -18.9559 2.00000 53 -18.9375 2.00000 54 -18.9142 2.00000 55 -18.9138 2.00000 56 -18.8919 2.00000 57 -18.8679 2.00000 58 -18.8671 2.00000 59 -18.8448 2.00000 60 -18.8234 2.00000 61 -18.7830 2.00000 62 -18.7640 2.00000 63 -13.4842 2.00000 64 -13.4832 2.00000 65 -13.0562 2.00000 66 -13.0553 2.00000 67 -12.9371 2.00000 68 -12.9344 2.00000 69 -12.8065 2.00000 70 -12.8023 2.00000 71 -11.6106 2.00000 72 -11.6097 2.00000 73 -11.5823 2.00000 74 -11.5809 2.00000 75 -11.5610 2.00000 76 -11.5604 2.00000 77 -11.3520 2.00000 78 -11.3516 2.00000 79 -11.3080 2.00000 80 -11.3044 2.00000 81 -11.2952 2.00000 82 -11.2939 2.00000 83 -11.1796 2.00000 84 -11.1710 2.00000 85 -11.1405 2.00000 86 -11.1329 2.00000 87 -11.1102 2.00000 88 -11.1069 2.00000 89 -11.0884 2.00000 90 -11.0874 2.00000 91 -11.0863 2.00000 92 -11.0852 2.00000 93 -11.0726 2.00000 94 -11.0713 2.00000 95 -9.4364 2.00000 96 -9.2426 2.00000 97 -9.2406 2.00000 98 -9.2057 2.00000 99 -9.0500 2.00000 100 -8.9495 2.00000 101 -8.9344 2.00000 102 -8.7464 2.00000 103 -8.1357 2.00000 104 -8.1120 2.00000 105 -7.8134 2.00000 106 -7.7538 2.00000 107 -7.6520 2.00000 108 -7.6471 2.00000 109 -7.6334 2.00000 110 -7.6271 2.00000 111 -7.5726 2.00000 112 -7.5718 2.00000 113 -7.5403 2.00000 114 -7.5010 2.00000 115 -7.4871 2.00000 116 -7.4715 2.00000 117 -7.4685 2.00000 118 -7.4121 2.00000 119 -7.4004 2.00000 120 -7.3022 2.00000 121 -7.2147 2.00000 122 -7.2006 2.00000 123 -7.1488 2.00000 124 -7.0877 2.00000 125 -6.9841 2.00000 126 -6.9010 2.00000 127 -6.8908 2.00000 128 -6.8759 2.00000 129 -6.7451 2.00000 130 -6.7109 2.00000 131 -6.7040 2.00000 132 -6.6404 2.00000 133 -6.5731 2.00000 134 -6.5699 2.00000 135 -6.5558 2.00000 136 -6.4965 2.00000 137 -6.3740 2.00000 138 -6.3497 2.00000 139 -6.3370 2.00000 140 -6.2989 2.00000 141 -6.2927 2.00000 142 -6.1734 2.00000 143 -6.1570 2.00000 144 -6.1332 2.00000 145 -5.9616 2.00000 146 -5.9587 2.00000 147 -5.7588 2.00000 148 -5.7114 2.00000 149 -5.3662 2.00000 150 -5.2815 2.00000 151 -5.2746 2.00000 152 -5.2263 2.00000 153 -5.1825 2.00000 154 -5.1389 2.00000 155 -4.9686 2.00000 156 -4.8756 2.00000 157 -4.8171 2.00000 158 -4.6833 2.00000 159 -4.6137 2.00000 160 -4.6117 2.00000 161 -4.5519 2.00000 162 -4.4466 2.00000 163 -4.4225 2.00000 164 -4.3767 2.00000 165 -4.2486 2.00000 166 -4.2047 2.00000 167 -4.1510 2.00000 168 -4.1241 2.00000 169 -3.7644 2.00000 170 -3.7384 2.00000 171 -3.7059 2.00000 172 -3.6055 2.00000 173 -3.5590 2.00000 174 -3.5509 2.00000 175 -3.4786 2.00000 176 -3.4432 2.00000 177 -3.4426 2.00000 178 -3.4093 2.00000 179 -3.3875 2.00000 180 -3.3817 2.00000 181 -3.3017 2.00000 182 -3.2830 2.00000 183 -3.2487 2.00000 184 -3.2242 2.00000 185 -3.1917 2.00000 186 -3.1817 2.00000 187 -3.1658 2.00000 188 -3.1280 2.00000 189 -3.0974 2.00000 190 -3.0876 2.00000 191 -3.0867 2.00000 192 -3.0221 2.00000 193 -2.9864 2.00000 194 -2.9751 2.00000 195 -2.9644 2.00000 196 -2.8711 2.00000 197 -2.8648 2.00000 198 -2.8626 2.00000 199 -2.8282 2.00000 200 -2.8090 2.00000 201 -2.7433 2.00000 202 -2.6790 2.00000 203 -2.6616 2.00000 204 -2.6429 2.00000 205 -2.6405 2.00000 206 -2.6060 2.00000 207 -2.5712 2.00000 208 -2.5527 2.00000 209 -2.4059 2.00000 210 -2.3884 2.00000 211 -2.3291 2.00000 212 -2.2953 2.00000 213 -2.2677 2.00000 214 -2.2536 2.00000 215 -2.2214 2.00000 216 -2.1284 2.00000 217 -2.1049 2.00000 218 -2.0311 2.00000 219 -1.9799 2.00000 220 -1.9017 2.00000 221 -1.8761 2.00000 222 -1.8135 2.00000 223 -1.8115 2.00000 224 -1.7968 2.00000 225 -1.7754 2.00000 226 -1.7654 2.00000 227 -1.6949 2.00000 228 -1.6718 2.00000 229 -1.6534 2.00000 230 -1.6423 2.00000 231 -1.6266 2.00000 232 -1.6213 2.00000 233 -1.5778 2.00000 234 -1.5766 2.00000 235 -1.5244 2.00000 236 -1.4940 2.00000 237 -1.3600 2.00000 238 -1.3445 2.00000 239 -1.3186 2.00000 240 -1.2942 2.00000 241 -1.2704 2.00000 242 -1.2552 2.00000 243 -1.2342 2.00000 244 -1.2216 2.00000 245 -1.2138 2.00000 246 -1.1722 2.00000 247 -1.1364 2.00000 248 -1.1286 2.00000 249 -1.1232 2.00000 250 -1.1157 2.00000 251 -1.0890 2.00000 252 -1.0260 2.00000 253 -1.0021 2.00000 254 -0.9953 2.00000 255 -0.9929 2.00000 256 -0.9761 2.00000 257 -0.9628 2.00000 258 -0.9436 2.00000 259 -0.9315 2.00000 260 -0.9162 2.00000 261 -0.9161 2.00000 262 -0.8964 2.00000 263 -0.8833 2.00000 264 -0.8712 2.00000 265 -0.8567 2.00000 266 -0.8368 2.00000 267 -0.8302 2.00000 268 -0.8011 2.00000 269 -0.7953 2.00000 270 -0.7857 2.00000 271 -0.7855 2.00000 272 -0.6988 2.00000 273 -0.6811 2.00000 274 -0.6582 2.00000 275 -0.5892 2.00000 276 -0.5691 2.00000 277 -0.5671 2.00000 278 -0.5532 2.00000 279 -0.4401 2.00000 280 -0.4019 2.00000 281 5.1649 0.00000 282 5.4289 0.00000 283 6.1300 0.00000 284 6.1753 0.00000 285 6.2081 0.00000 286 6.4066 0.00000 287 6.7462 0.00000 288 6.7744 0.00000 289 6.8441 0.00000 290 6.8475 0.00000 291 6.9119 0.00000 292 7.0274 0.00000 293 7.0624 0.00000 294 7.1249 0.00000 295 7.1407 0.00000 296 7.2517 0.00000 297 7.3466 0.00000 298 7.3547 0.00000 299 7.4082 0.00000 300 7.5555 0.00000 301 7.5962 0.00000 302 7.6360 0.00000 303 7.6813 0.00000 304 7.7173 0.00000 305 7.7178 0.00000 306 7.7442 0.00000 307 7.7842 0.00000 308 7.7951 0.00000 309 7.9415 0.00000 310 7.9506 0.00000 311 7.9630 0.00000 312 8.0072 0.00000 313 8.0302 0.00000 314 8.0540 0.00000 315 8.0749 0.00000 316 8.1112 0.00000 317 8.1783 0.00000 318 8.2108 0.00000 319 8.2151 0.00000 320 8.2336 0.00000 321 8.2561 0.00000 322 8.2995 0.00000 323 8.3965 0.00000 324 8.4263 0.00000 325 8.4620 0.00000 326 8.4638 0.00000 327 8.5395 0.00000 328 8.5542 0.00000 329 8.5815 0.00000 330 8.6327 0.00000 331 8.6448 0.00000 332 8.7088 0.00000 333 8.7352 0.00000 334 8.7834 0.00000 335 8.8056 0.00000 336 8.8167 0.00000 337 8.8335 0.00000 338 8.8478 0.00000 339 8.8769 0.00000 340 8.8791 0.00000 341 8.8880 0.00000 342 8.8968 0.00000 343 8.9149 0.00000 344 8.9647 0.00000 345 8.9725 0.00000 346 9.0504 0.00000 347 9.0708 0.00000 348 9.0759 0.00000 349 9.0911 0.00000 350 9.1092 0.00000 351 9.1696 0.00000 352 9.1955 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0855 2.00000 2 -28.0855 2.00000 3 -27.8106 2.00000 4 -27.8106 2.00000 5 -27.5921 2.00000 6 -27.5921 2.00000 7 -27.5857 2.00000 8 -27.5857 2.00000 9 -23.4267 2.00000 10 -23.4190 2.00000 11 -23.3623 2.00000 12 -23.3575 2.00000 13 -23.1476 2.00000 14 -23.1381 2.00000 15 -23.0797 2.00000 16 -23.0740 2.00000 17 -20.2567 2.00000 18 -20.2559 2.00000 19 -19.8184 2.00000 20 -19.7834 2.00000 21 -19.7766 2.00000 22 -19.7552 2.00000 23 -19.7524 2.00000 24 -19.7476 2.00000 25 -19.7381 2.00000 26 -19.6967 2.00000 27 -19.6533 2.00000 28 -19.6525 2.00000 29 -19.6266 2.00000 30 -19.6255 2.00000 31 -19.5452 2.00000 32 -19.5448 2.00000 33 -19.4900 2.00000 34 -19.4690 2.00000 35 -19.4596 2.00000 36 -19.3941 2.00000 37 -19.2634 2.00000 38 -19.2456 2.00000 39 -19.2010 2.00000 40 -19.1962 2.00000 41 -19.1915 2.00000 42 -19.1826 2.00000 43 -19.1628 2.00000 44 -19.1527 2.00000 45 -19.1433 2.00000 46 -19.0950 2.00000 47 -19.0788 2.00000 48 -19.0409 2.00000 49 -19.0392 2.00000 50 -19.0215 2.00000 51 -18.9835 2.00000 52 -18.9563 2.00000 53 -18.9375 2.00000 54 -18.9148 2.00000 55 -18.9135 2.00000 56 -18.8919 2.00000 57 -18.8678 2.00000 58 -18.8667 2.00000 59 -18.8443 2.00000 60 -18.8243 2.00000 61 -18.7834 2.00000 62 -18.7638 2.00000 63 -13.4838 2.00000 64 -13.4837 2.00000 65 -13.0560 2.00000 66 -13.0556 2.00000 67 -12.9360 2.00000 68 -12.9355 2.00000 69 -12.8043 2.00000 70 -12.8042 2.00000 71 -11.6105 2.00000 72 -11.6100 2.00000 73 -11.5820 2.00000 74 -11.5812 2.00000 75 -11.5608 2.00000 76 -11.5606 2.00000 77 -11.3518 2.00000 78 -11.3518 2.00000 79 -11.3069 2.00000 80 -11.3059 2.00000 81 -11.2949 2.00000 82 -11.2942 2.00000 83 -11.1757 2.00000 84 -11.1754 2.00000 85 -11.1365 2.00000 86 -11.1365 2.00000 87 -11.1085 2.00000 88 -11.1084 2.00000 89 -11.0881 2.00000 90 -11.0877 2.00000 91 -11.0860 2.00000 92 -11.0857 2.00000 93 -11.0720 2.00000 94 -11.0719 2.00000 95 -9.4381 2.00000 96 -9.2412 2.00000 97 -9.2302 2.00000 98 -9.2051 2.00000 99 -9.0545 2.00000 100 -8.9578 2.00000 101 -8.9374 2.00000 102 -8.7410 2.00000 103 -8.1356 2.00000 104 -8.1122 2.00000 105 -7.8208 2.00000 106 -7.7346 2.00000 107 -7.6599 2.00000 108 -7.6441 2.00000 109 -7.6305 2.00000 110 -7.6265 2.00000 111 -7.6160 2.00000 112 -7.5750 2.00000 113 -7.5271 2.00000 114 -7.5070 2.00000 115 -7.4836 2.00000 116 -7.4556 2.00000 117 -7.4497 2.00000 118 -7.4272 2.00000 119 -7.3733 2.00000 120 -7.3058 2.00000 121 -7.2127 2.00000 122 -7.1972 2.00000 123 -7.1654 2.00000 124 -7.0963 2.00000 125 -6.9998 2.00000 126 -6.9009 2.00000 127 -6.8809 2.00000 128 -6.8686 2.00000 129 -6.7476 2.00000 130 -6.7169 2.00000 131 -6.7033 2.00000 132 -6.6478 2.00000 133 -6.5693 2.00000 134 -6.5557 2.00000 135 -6.5494 2.00000 136 -6.5224 2.00000 137 -6.3621 2.00000 138 -6.3565 2.00000 139 -6.3155 2.00000 140 -6.3082 2.00000 141 -6.2894 2.00000 142 -6.1606 2.00000 143 -6.1592 2.00000 144 -6.1513 2.00000 145 -5.9722 2.00000 146 -5.9450 2.00000 147 -5.7494 2.00000 148 -5.7232 2.00000 149 -5.3353 2.00000 150 -5.2889 2.00000 151 -5.2820 2.00000 152 -5.2203 2.00000 153 -5.1826 2.00000 154 -5.1703 2.00000 155 -4.9275 2.00000 156 -4.9267 2.00000 157 -4.7667 2.00000 158 -4.7230 2.00000 159 -4.6262 2.00000 160 -4.6087 2.00000 161 -4.5001 2.00000 162 -4.4556 2.00000 163 -4.4248 2.00000 164 -4.4039 2.00000 165 -4.2448 2.00000 166 -4.2137 2.00000 167 -4.1636 2.00000 168 -4.1163 2.00000 169 -3.7637 2.00000 170 -3.7435 2.00000 171 -3.6953 2.00000 172 -3.6038 2.00000 173 -3.5719 2.00000 174 -3.5386 2.00000 175 -3.4964 2.00000 176 -3.4341 2.00000 177 -3.4246 2.00000 178 -3.4187 2.00000 179 -3.3942 2.00000 180 -3.3772 2.00000 181 -3.3264 2.00000 182 -3.2559 2.00000 183 -3.2455 2.00000 184 -3.2019 2.00000 185 -3.2014 2.00000 186 -3.1888 2.00000 187 -3.1481 2.00000 188 -3.1424 2.00000 189 -3.1262 2.00000 190 -3.0836 2.00000 191 -3.0564 2.00000 192 -3.0488 2.00000 193 -2.9856 2.00000 194 -2.9285 2.00000 195 -2.9260 2.00000 196 -2.9065 2.00000 197 -2.8582 2.00000 198 -2.8473 2.00000 199 -2.8146 2.00000 200 -2.8129 2.00000 201 -2.7560 2.00000 202 -2.7396 2.00000 203 -2.6545 2.00000 204 -2.6510 2.00000 205 -2.6250 2.00000 206 -2.6067 2.00000 207 -2.5782 2.00000 208 -2.5601 2.00000 209 -2.3883 2.00000 210 -2.3646 2.00000 211 -2.3247 2.00000 212 -2.3218 2.00000 213 -2.2547 2.00000 214 -2.2448 2.00000 215 -2.2396 2.00000 216 -2.1173 2.00000 217 -2.1072 2.00000 218 -2.0463 2.00000 219 -1.9899 2.00000 220 -1.9172 2.00000 221 -1.8623 2.00000 222 -1.8159 2.00000 223 -1.8063 2.00000 224 -1.7967 2.00000 225 -1.7852 2.00000 226 -1.7843 2.00000 227 -1.7135 2.00000 228 -1.6602 2.00000 229 -1.6467 2.00000 230 -1.6422 2.00000 231 -1.6279 2.00000 232 -1.6089 2.00000 233 -1.5976 2.00000 234 -1.5550 2.00000 235 -1.5010 2.00000 236 -1.4880 2.00000 237 -1.3672 2.00000 238 -1.3284 2.00000 239 -1.3165 2.00000 240 -1.3029 2.00000 241 -1.3016 2.00000 242 -1.2521 2.00000 243 -1.2436 2.00000 244 -1.2166 2.00000 245 -1.2116 2.00000 246 -1.1687 2.00000 247 -1.1575 2.00000 248 -1.1370 2.00000 249 -1.1208 2.00000 250 -1.0842 2.00000 251 -1.0791 2.00000 252 -1.0365 2.00000 253 -1.0365 2.00000 254 -1.0027 2.00000 255 -0.9811 2.00000 256 -0.9739 2.00000 257 -0.9713 2.00000 258 -0.9303 2.00000 259 -0.9167 2.00000 260 -0.9120 2.00000 261 -0.8819 2.00000 262 -0.8811 2.00000 263 -0.8744 2.00000 264 -0.8645 2.00000 265 -0.8443 2.00000 266 -0.8404 2.00000 267 -0.8306 2.00000 268 -0.8239 2.00000 269 -0.8065 2.00000 270 -0.7974 2.00000 271 -0.7630 2.00000 272 -0.7420 2.00000 273 -0.6776 2.00000 274 -0.6612 2.00000 275 -0.6222 2.00000 276 -0.5725 2.00000 277 -0.5598 2.00000 278 -0.5077 2.00000 279 -0.4380 2.00000 280 -0.4251 2.00000 281 5.3164 0.00000 282 5.7162 0.00000 283 5.7344 0.00000 284 5.7848 0.00000 285 6.3244 0.00000 286 6.4644 0.00000 287 6.6184 0.00000 288 6.6851 0.00000 289 6.8527 0.00000 290 6.8825 0.00000 291 7.0519 0.00000 292 7.1125 0.00000 293 7.1236 0.00000 294 7.1656 0.00000 295 7.1950 0.00000 296 7.3219 0.00000 297 7.3566 0.00000 298 7.4077 0.00000 299 7.4658 0.00000 300 7.5124 0.00000 301 7.5248 0.00000 302 7.6156 0.00000 303 7.6269 0.00000 304 7.7345 0.00000 305 7.7634 0.00000 306 7.8015 0.00000 307 7.8531 0.00000 308 7.8897 0.00000 309 7.8965 0.00000 310 7.9135 0.00000 311 7.9409 0.00000 312 7.9951 0.00000 313 7.9982 0.00000 314 8.0591 0.00000 315 8.0925 0.00000 316 8.1338 0.00000 317 8.1348 0.00000 318 8.1617 0.00000 319 8.1858 0.00000 320 8.2316 0.00000 321 8.3105 0.00000 322 8.3598 0.00000 323 8.3903 0.00000 324 8.4315 0.00000 325 8.4350 0.00000 326 8.4487 0.00000 327 8.4867 0.00000 328 8.5228 0.00000 329 8.5713 0.00000 330 8.5768 0.00000 331 8.5951 0.00000 332 8.6347 0.00000 333 8.6411 0.00000 334 8.7315 0.00000 335 8.7530 0.00000 336 8.7764 0.00000 337 8.7840 0.00000 338 8.8138 0.00000 339 8.8497 0.00000 340 8.8654 0.00000 341 8.9103 0.00000 342 8.9454 0.00000 343 9.0057 0.00000 344 9.0236 0.00000 345 9.0612 0.00000 346 9.0638 0.00000 347 9.0755 0.00000 348 9.1007 0.00000 349 9.1341 0.00000 350 9.2103 0.00000 351 9.2122 0.00000 352 9.2481 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0855 2.00000 2 -28.0855 2.00000 3 -27.8107 2.00000 4 -27.8106 2.00000 5 -27.5921 2.00000 6 -27.5920 2.00000 7 -27.5857 2.00000 8 -27.5856 2.00000 9 -23.4258 2.00000 10 -23.4198 2.00000 11 -23.3632 2.00000 12 -23.3567 2.00000 13 -23.1481 2.00000 14 -23.1376 2.00000 15 -23.0792 2.00000 16 -23.0746 2.00000 17 -20.2568 2.00000 18 -20.2560 2.00000 19 -19.8194 2.00000 20 -19.7804 2.00000 21 -19.7671 2.00000 22 -19.7593 2.00000 23 -19.7525 2.00000 24 -19.7488 2.00000 25 -19.7478 2.00000 26 -19.6918 2.00000 27 -19.6544 2.00000 28 -19.6526 2.00000 29 -19.6276 2.00000 30 -19.6250 2.00000 31 -19.5478 2.00000 32 -19.5428 2.00000 33 -19.4892 2.00000 34 -19.4684 2.00000 35 -19.4600 2.00000 36 -19.3949 2.00000 37 -19.2567 2.00000 38 -19.2494 2.00000 39 -19.2097 2.00000 40 -19.1970 2.00000 41 -19.1860 2.00000 42 -19.1824 2.00000 43 -19.1605 2.00000 44 -19.1567 2.00000 45 -19.1394 2.00000 46 -19.0957 2.00000 47 -19.0840 2.00000 48 -19.0441 2.00000 49 -19.0334 2.00000 50 -19.0045 2.00000 51 -18.9984 2.00000 52 -18.9561 2.00000 53 -18.9377 2.00000 54 -18.9154 2.00000 55 -18.9139 2.00000 56 -18.8918 2.00000 57 -18.8673 2.00000 58 -18.8664 2.00000 59 -18.8431 2.00000 60 -18.8252 2.00000 61 -18.7838 2.00000 62 -18.7636 2.00000 63 -13.4841 2.00000 64 -13.4833 2.00000 65 -13.0558 2.00000 66 -13.0557 2.00000 67 -12.9366 2.00000 68 -12.9348 2.00000 69 -12.8064 2.00000 70 -12.8021 2.00000 71 -11.6104 2.00000 72 -11.6102 2.00000 73 -11.5831 2.00000 74 -11.5801 2.00000 75 -11.5608 2.00000 76 -11.5606 2.00000 77 -11.3520 2.00000 78 -11.3516 2.00000 79 -11.3071 2.00000 80 -11.3056 2.00000 81 -11.2948 2.00000 82 -11.2947 2.00000 83 -11.1801 2.00000 84 -11.1702 2.00000 85 -11.1400 2.00000 86 -11.1342 2.00000 87 -11.1106 2.00000 88 -11.1064 2.00000 89 -11.0887 2.00000 90 -11.0870 2.00000 91 -11.0868 2.00000 92 -11.0849 2.00000 93 -11.0727 2.00000 94 -11.0712 2.00000 95 -9.4394 2.00000 96 -9.2367 2.00000 97 -9.2270 2.00000 98 -9.1968 2.00000 99 -9.0681 2.00000 100 -8.9555 2.00000 101 -8.9450 2.00000 102 -8.7358 2.00000 103 -8.1362 2.00000 104 -8.1130 2.00000 105 -7.8264 2.00000 106 -7.7096 2.00000 107 -7.6668 2.00000 108 -7.6468 2.00000 109 -7.6364 2.00000 110 -7.6302 2.00000 111 -7.6053 2.00000 112 -7.6025 2.00000 113 -7.5111 2.00000 114 -7.5065 2.00000 115 -7.4912 2.00000 116 -7.4496 2.00000 117 -7.4452 2.00000 118 -7.4388 2.00000 119 -7.3425 2.00000 120 -7.3149 2.00000 121 -7.2055 2.00000 122 -7.1921 2.00000 123 -7.1863 2.00000 124 -7.1120 2.00000 125 -6.9858 2.00000 126 -6.8871 2.00000 127 -6.8824 2.00000 128 -6.8700 2.00000 129 -6.7585 2.00000 130 -6.7188 2.00000 131 -6.7140 2.00000 132 -6.6099 2.00000 133 -6.6042 2.00000 134 -6.5958 2.00000 135 -6.5397 2.00000 136 -6.4960 2.00000 137 -6.3572 2.00000 138 -6.3458 2.00000 139 -6.3202 2.00000 140 -6.3063 2.00000 141 -6.2818 2.00000 142 -6.1845 2.00000 143 -6.1591 2.00000 144 -6.1351 2.00000 145 -5.9863 2.00000 146 -5.9283 2.00000 147 -5.7422 2.00000 148 -5.7360 2.00000 149 -5.3298 2.00000 150 -5.2799 2.00000 151 -5.2505 2.00000 152 -5.2215 2.00000 153 -5.2181 2.00000 154 -5.1700 2.00000 155 -4.9544 2.00000 156 -4.9148 2.00000 157 -4.7836 2.00000 158 -4.6823 2.00000 159 -4.6692 2.00000 160 -4.5796 2.00000 161 -4.4759 2.00000 162 -4.4615 2.00000 163 -4.4580 2.00000 164 -4.3999 2.00000 165 -4.2391 2.00000 166 -4.2195 2.00000 167 -4.1665 2.00000 168 -4.1216 2.00000 169 -3.7610 2.00000 170 -3.7394 2.00000 171 -3.7078 2.00000 172 -3.6205 2.00000 173 -3.5625 2.00000 174 -3.5112 2.00000 175 -3.4982 2.00000 176 -3.4271 2.00000 177 -3.4176 2.00000 178 -3.4138 2.00000 179 -3.3904 2.00000 180 -3.3825 2.00000 181 -3.2882 2.00000 182 -3.2830 2.00000 183 -3.2550 2.00000 184 -3.2340 2.00000 185 -3.2275 2.00000 186 -3.1545 2.00000 187 -3.1165 2.00000 188 -3.1093 2.00000 189 -3.0998 2.00000 190 -3.0997 2.00000 191 -3.0705 2.00000 192 -3.0458 2.00000 193 -3.0231 2.00000 194 -2.9665 2.00000 195 -2.9642 2.00000 196 -2.8636 2.00000 197 -2.8620 2.00000 198 -2.8301 2.00000 199 -2.8251 2.00000 200 -2.8038 2.00000 201 -2.7340 2.00000 202 -2.7193 2.00000 203 -2.6656 2.00000 204 -2.6628 2.00000 205 -2.6350 2.00000 206 -2.5818 2.00000 207 -2.5782 2.00000 208 -2.5567 2.00000 209 -2.4285 2.00000 210 -2.3533 2.00000 211 -2.3443 2.00000 212 -2.2966 2.00000 213 -2.2578 2.00000 214 -2.2520 2.00000 215 -2.2224 2.00000 216 -2.1106 2.00000 217 -2.1081 2.00000 218 -2.0598 2.00000 219 -1.9843 2.00000 220 -1.9220 2.00000 221 -1.8783 2.00000 222 -1.8199 2.00000 223 -1.8090 2.00000 224 -1.8004 2.00000 225 -1.7959 2.00000 226 -1.7791 2.00000 227 -1.6928 2.00000 228 -1.6741 2.00000 229 -1.6581 2.00000 230 -1.6354 2.00000 231 -1.6251 2.00000 232 -1.6009 2.00000 233 -1.5954 2.00000 234 -1.5558 2.00000 235 -1.5090 2.00000 236 -1.4641 2.00000 237 -1.3718 2.00000 238 -1.3350 2.00000 239 -1.3303 2.00000 240 -1.3078 2.00000 241 -1.2900 2.00000 242 -1.2723 2.00000 243 -1.2651 2.00000 244 -1.2014 2.00000 245 -1.2005 2.00000 246 -1.1806 2.00000 247 -1.1584 2.00000 248 -1.1365 2.00000 249 -1.1246 2.00000 250 -1.0924 2.00000 251 -1.0490 2.00000 252 -1.0348 2.00000 253 -1.0021 2.00000 254 -0.9968 2.00000 255 -0.9855 2.00000 256 -0.9734 2.00000 257 -0.9391 2.00000 258 -0.9344 2.00000 259 -0.9219 2.00000 260 -0.9125 2.00000 261 -0.9088 2.00000 262 -0.8972 2.00000 263 -0.8700 2.00000 264 -0.8699 2.00000 265 -0.8632 2.00000 266 -0.8349 2.00000 267 -0.8258 2.00000 268 -0.8223 2.00000 269 -0.8082 2.00000 270 -0.7746 2.00000 271 -0.7676 2.00000 272 -0.7343 2.00000 273 -0.6925 2.00000 274 -0.6592 2.00000 275 -0.6230 2.00000 276 -0.5876 2.00000 277 -0.5534 2.00000 278 -0.5214 2.00000 279 -0.4232 2.00000 280 -0.4222 2.00000 281 5.4089 0.00000 282 5.6712 0.00000 283 5.8630 0.00000 284 5.9545 0.00000 285 5.9924 0.00000 286 6.2189 0.00000 287 6.4913 0.00000 288 6.6912 0.00000 289 6.8537 0.00000 290 6.8982 0.00000 291 7.1066 0.00000 292 7.1255 0.00000 293 7.1857 0.00000 294 7.3071 0.00000 295 7.3215 0.00000 296 7.3290 0.00000 297 7.3627 0.00000 298 7.4195 0.00000 299 7.4403 0.00000 300 7.5301 0.00000 301 7.5587 0.00000 302 7.6850 0.00000 303 7.7120 0.00000 304 7.7568 0.00000 305 7.7791 0.00000 306 7.7840 0.00000 307 7.7929 0.00000 308 7.8255 0.00000 309 7.8755 0.00000 310 7.9400 0.00000 311 7.9851 0.00000 312 8.0334 0.00000 313 8.0614 0.00000 314 8.0671 0.00000 315 8.0812 0.00000 316 8.1045 0.00000 317 8.1408 0.00000 318 8.1858 0.00000 319 8.2107 0.00000 320 8.2453 0.00000 321 8.2530 0.00000 322 8.2562 0.00000 323 8.2944 0.00000 324 8.3243 0.00000 325 8.4126 0.00000 326 8.4471 0.00000 327 8.5045 0.00000 328 8.5720 0.00000 329 8.5759 0.00000 330 8.5828 0.00000 331 8.5843 0.00000 332 8.6268 0.00000 333 8.6405 0.00000 334 8.6991 0.00000 335 8.7205 0.00000 336 8.7584 0.00000 337 8.7643 0.00000 338 8.8143 0.00000 339 8.8269 0.00000 340 8.8662 0.00000 341 8.8902 0.00000 342 8.9094 0.00000 343 8.9214 0.00000 344 9.0414 0.00000 345 9.0435 0.00000 346 9.0629 0.00000 347 9.1579 0.00000 348 9.1633 0.00000 349 9.1979 0.00000 350 9.2093 0.00000 351 9.2605 0.00000 352 9.2778 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.129 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.129 -2.146 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.751 -0.000 -0.000 -16.504 -0.000 -0.000 -0.000 -0.001 -0.000 -16.754 0.001 -0.000 -16.508 0.001 -0.002 -0.003 -0.000 0.001 -16.755 -0.000 0.001 -16.508 -0.000 -0.000 -16.504 -0.000 -0.000 -16.254 -0.000 -0.000 -0.000 -0.001 -0.000 -16.508 0.001 -0.000 -16.257 0.001 -0.002 -0.003 -0.000 0.001 -16.508 -0.000 0.001 -16.258 -0.000 -0.000 -0.003 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.002 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.012 -0.041 0.000 0.012 0.041 0.000 0.000 0.001 -0.001 0.001 -0.006 0.218 0.000 0.081 0.069 0.000 -0.072 -0.045 0.000 0.000 0.001 -0.001 -0.003 0.000 0.000 3.453 0.000 -0.000 -1.412 0.000 0.000 0.040 0.006 0.000 0.000 0.000 -0.012 0.081 0.000 3.217 -0.016 0.000 -1.220 0.024 0.000 0.000 0.036 -0.009 -0.006 -0.041 0.069 -0.000 -0.016 3.197 -0.000 0.024 -1.200 0.000 0.000 -0.026 -0.014 0.004 0.000 0.000 -1.412 0.000 -0.000 1.383 0.000 0.000 -0.031 -0.006 0.000 0.000 0.000 0.012 -0.072 0.000 -1.220 0.024 0.000 1.232 -0.033 0.000 0.000 -0.030 0.012 0.006 0.041 -0.045 0.000 0.024 -1.200 0.000 -0.033 1.213 0.000 0.000 0.021 0.013 -0.000 0.000 0.000 0.040 0.000 0.000 -0.031 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.036 -0.026 0.000 -0.030 0.021 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.009 -0.014 0.000 0.012 0.013 0.000 0.000 0.001 0.003 -0.000 0.001 -0.003 0.000 -0.006 0.004 0.000 0.006 -0.000 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2983339 Edisp (eV): -12.57016 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1155.29187 1155.29187 1155.29187 Ewald -5380.76219 -8128.66167 -7483.90658 0.00000 0.00000 371.33342 Hartree 5812.70109 3985.97993 4271.44843 0.00001 0.00002 319.66662 E(xc) -2509.29113 -2514.15691 -2511.45129 0.00016 0.00002 0.84196 Local -8707.41292 -4324.97205 -5112.46104 0.00160 -0.00005 -701.44540 n-local -687.18759 -696.41861 -691.30747 -0.01423 0.00020 -2.40205 augment 157.00895 168.74996 158.75294 0.00047 0.00050 1.82517 Kinetic 10172.64422 10367.23290 10227.22520 0.06339 0.00299 9.96122 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.56839 -14.63620 -13.83343 -0.00000 0.00000 0.45758 ------------------------------------------------------------------------------------- Total -0.57610 -1.59078 -0.24137 0.00000 0.00000 0.23851 in kB -0.61756 -1.70525 -0.25874 0.00000 0.00000 0.25568 external pressure = -0.86 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1494.63 direct lattice vectors reciprocal lattice vectors 19.707020428 0.000000000 -0.183122473 0.050788062 -0.062394170 0.004813074 9.853510214 8.013569193 -0.091561237 0.000000000 0.124788340 0.000000000 -0.897697353 0.000000000 9.472597470 0.000981825 0.000000000 0.105660711 length of vectors 19.707871219 12.701076262 9.515038800 0.080595443 0.124788340 0.105665272 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.490E-05 0.584E+02 0.131E+03 0.171E-10 -.588E+02 0.999E+00 0.000E+00 0.369E+00 0.745E-02 -.129E-06 -.257E-02 0.132E+03 -.490E-05 -.584E+02 -.131E+03 -.167E-10 0.588E+02 -.999E+00 0.000E+00 -.369E+00 -.745E-02 0.129E-06 0.257E-02 -.141E+03 0.363E-06 0.793E+02 0.141E+03 -.153E-10 -.790E+02 0.615E+00 0.000E+00 -.334E+00 0.161E-03 -.327E-06 -.666E-02 0.141E+03 -.363E-06 -.793E+02 -.141E+03 0.173E-10 0.790E+02 -.615E+00 0.000E+00 0.334E+00 -.161E-03 0.327E-06 0.666E-02 -.314E+02 -.725E+02 -.707E+02 0.309E+02 0.720E+02 0.712E+02 0.545E+00 0.513E+00 -.348E+00 -.982E-03 -.407E-02 0.155E-02 0.314E+02 -.725E+02 0.707E+02 -.309E+02 0.720E+02 -.712E+02 -.545E+00 0.513E+00 0.348E+00 0.982E-03 -.407E-02 -.155E-02 0.314E+02 0.725E+02 0.707E+02 -.309E+02 -.720E+02 -.712E+02 -.545E+00 -.513E+00 0.348E+00 0.982E-03 0.407E-02 -.155E-02 -.314E+02 0.725E+02 -.707E+02 0.309E+02 -.720E+02 0.712E+02 0.545E+00 -.513E+00 -.348E+00 -.982E-03 0.407E-02 0.155E-02 -.706E-12 -.312E-13 -.212E-11 0.260E-12 -.161E-12 -.266E-12 0.362E-24 0.000E+00 -.207E-24 0.532E-12 0.564E-12 -.936E-12 0.952E-14 0.472E-13 0.788E-14 0.390E-12 0.178E-12 0.467E-13 0.336E-24 0.000E+00 0.000E+00 0.480E-12 -.983E-13 0.215E-12 -.328E-13 -.451E-13 -.133E-13 -.603E-12 -.185E-12 -.196E-12 0.103E-24 0.000E+00 0.000E+00 0.261E-12 0.817E-12 0.170E-12 -.517E-12 -.465E-12 0.192E-11 -.990E-13 0.366E-12 0.551E-12 -.158E-24 0.000E+00 0.000E+00 -.450E-12 -.367E-12 -.530E-12 0.383E+01 -.320E+00 0.264E+01 -.375E+01 0.553E+00 -.297E+01 -.724E-01 -.198E+00 0.265E+00 0.510E-03 -.218E-03 0.631E-03 -.383E+01 -.320E+00 -.264E+01 0.375E+01 0.553E+00 0.297E+01 0.724E-01 -.198E+00 -.265E+00 -.510E-03 -.218E-03 -.631E-03 -.383E+01 0.320E+00 -.264E+01 0.375E+01 -.553E+00 0.297E+01 0.724E-01 0.198E+00 -.265E+00 -.510E-03 0.218E-03 -.631E-03 0.383E+01 0.320E+00 0.264E+01 -.375E+01 -.553E+00 -.297E+01 -.724E-01 0.198E+00 0.265E+00 0.510E-03 0.218E-03 0.631E-03 -.499E+02 0.343E+00 -.922E+01 0.490E+02 -.263E+01 0.921E+01 0.903E+00 0.240E+01 -.581E-01 -.329E-02 -.484E-02 -.267E-02 0.499E+02 0.343E+00 0.922E+01 -.490E+02 -.263E+01 -.921E+01 -.903E+00 0.240E+01 0.581E-01 0.329E-02 -.484E-02 0.267E-02 0.499E+02 -.343E+00 0.922E+01 -.490E+02 0.263E+01 -.921E+01 -.903E+00 -.240E+01 0.581E-01 0.329E-02 0.484E-02 0.267E-02 -.499E+02 -.343E+00 -.922E+01 0.490E+02 0.263E+01 0.921E+01 0.903E+00 -.240E+01 -.581E-01 -.329E-02 0.484E-02 -.267E-02 0.550E+02 -.889E+01 0.179E+01 -.575E+02 0.104E+02 -.145E+01 0.249E+01 -.148E+01 -.325E+00 -.595E-03 0.360E-03 -.175E-02 -.550E+02 -.889E+01 -.179E+01 0.575E+02 0.104E+02 0.145E+01 -.249E+01 -.148E+01 0.325E+00 0.595E-03 0.360E-03 0.175E-02 -.550E+02 0.889E+01 -.179E+01 0.575E+02 -.104E+02 0.145E+01 -.249E+01 0.148E+01 0.325E+00 0.595E-03 -.360E-03 0.175E-02 0.550E+02 0.889E+01 0.179E+01 -.575E+02 -.104E+02 -.145E+01 0.249E+01 0.148E+01 -.325E+00 -.595E-03 -.360E-03 -.175E-02 -.843E+01 -.182E-05 -.500E+02 0.808E+01 -.719E-11 0.502E+02 0.322E+00 0.542E-19 -.300E+00 -.295E-02 -.454E-06 -.427E-02 0.843E+01 0.182E-05 0.500E+02 -.808E+01 0.789E-11 -.502E+02 -.322E+00 -.542E-19 0.300E+00 0.295E-02 0.454E-06 0.427E-02 0.128E+02 -.504E-06 0.446E+02 -.130E+02 -.214E-10 -.451E+02 0.140E+00 0.000E+00 0.519E+00 0.256E-02 0.178E-06 -.387E-02 -.128E+02 0.504E-06 -.446E+02 0.130E+02 0.203E-10 0.451E+02 -.140E+00 0.000E+00 -.519E+00 -.256E-02 -.178E-06 0.387E-02 0.207E+02 -.795E+02 0.340E+02 -.210E+02 0.797E+02 -.345E+02 0.315E+00 -.128E+00 0.420E+00 0.597E-02 -.411E-02 0.211E-02 -.207E+02 -.795E+02 -.340E+02 0.210E+02 0.797E+02 0.345E+02 -.315E+00 -.128E+00 -.420E+00 -.597E-02 -.411E-02 -.211E-02 -.207E+02 0.795E+02 -.340E+02 0.210E+02 -.797E+02 0.345E+02 -.315E+00 0.128E+00 -.420E+00 -.597E-02 0.411E-02 -.211E-02 0.207E+02 0.795E+02 0.340E+02 -.210E+02 -.797E+02 -.345E+02 0.315E+00 0.128E+00 0.420E+00 0.597E-02 0.411E-02 0.211E-02 0.215E+02 -.221E+03 0.107E+03 -.325E+02 0.256E+03 -.128E+03 0.110E+02 -.351E+02 0.205E+02 -.226E-03 0.327E-02 -.380E-03 -.215E+02 -.221E+03 -.107E+03 0.325E+02 0.256E+03 0.128E+03 -.110E+02 -.351E+02 -.205E+02 0.226E-03 0.327E-02 0.381E-03 -.215E+02 0.221E+03 -.107E+03 0.325E+02 -.256E+03 0.128E+03 -.110E+02 0.351E+02 -.205E+02 0.226E-03 -.327E-02 0.380E-03 0.215E+02 0.221E+03 0.107E+03 -.325E+02 -.256E+03 -.128E+03 0.110E+02 0.351E+02 0.205E+02 -.226E-03 -.327E-02 -.381E-03 0.125E+02 0.222E+03 0.106E+03 -.210E+02 -.259E+03 -.128E+03 0.847E+01 0.371E+02 0.225E+02 -.251E-02 -.871E-02 -.125E-02 -.125E+02 0.222E+03 -.106E+03 0.210E+02 -.259E+03 0.128E+03 -.847E+01 0.371E+02 -.225E+02 0.251E-02 -.871E-02 0.125E-02 -.125E+02 -.222E+03 -.106E+03 0.210E+02 0.259E+03 0.128E+03 -.847E+01 -.371E+02 -.225E+02 0.251E-02 0.871E-02 0.125E-02 0.125E+02 -.222E+03 0.106E+03 -.210E+02 0.259E+03 -.128E+03 0.847E+01 -.371E+02 0.225E+02 -.251E-02 0.871E-02 -.125E-02 0.350E+02 0.152E+02 -.234E+03 -.484E+02 -.167E+02 0.275E+03 0.135E+02 0.142E+01 -.411E+02 -.294E-02 -.242E-02 0.637E-02 -.350E+02 0.152E+02 0.234E+03 0.484E+02 -.167E+02 -.275E+03 -.135E+02 0.142E+01 0.411E+02 0.294E-02 -.242E-02 -.637E-02 -.350E+02 -.152E+02 0.234E+03 0.484E+02 0.167E+02 -.275E+03 -.135E+02 -.142E+01 0.411E+02 0.294E-02 0.242E-02 -.637E-02 0.350E+02 -.152E+02 -.234E+03 -.484E+02 0.167E+02 0.275E+03 0.135E+02 -.142E+01 -.411E+02 -.294E-02 0.242E-02 0.637E-02 -.976E+01 -.200E+03 0.991E+02 0.143E+01 0.233E+03 -.115E+03 0.846E+01 -.338E+02 0.164E+02 -.229E-02 0.105E-01 -.907E-02 0.976E+01 -.200E+03 -.991E+02 -.143E+01 0.233E+03 0.115E+03 -.846E+01 -.338E+02 -.164E+02 0.229E-02 0.105E-01 0.907E-02 0.976E+01 0.200E+03 -.991E+02 -.143E+01 -.233E+03 0.115E+03 -.846E+01 0.338E+02 -.164E+02 0.229E-02 -.105E-01 0.907E-02 -.976E+01 0.200E+03 0.991E+02 0.143E+01 -.233E+03 -.115E+03 0.846E+01 0.338E+02 0.164E+02 -.229E-02 -.105E-01 -.907E-02 0.376E+01 0.188E+03 0.107E+03 -.127E+02 -.220E+03 -.124E+03 0.903E+01 0.324E+02 0.168E+02 -.193E-02 0.718E-02 -.114E-01 -.376E+01 0.188E+03 -.107E+03 0.127E+02 -.220E+03 0.124E+03 -.903E+01 0.324E+02 -.168E+02 0.193E-02 0.718E-02 0.114E-01 -.376E+01 -.188E+03 -.107E+03 0.127E+02 0.220E+03 0.124E+03 -.903E+01 -.324E+02 -.168E+02 0.193E-02 -.718E-02 0.114E-01 0.376E+01 -.188E+03 0.107E+03 -.127E+02 0.220E+03 -.124E+03 0.903E+01 -.324E+02 0.168E+02 -.193E-02 -.718E-02 -.114E-01 0.221E+02 -.248E+02 -.209E+03 -.341E+02 0.276E+02 0.248E+03 0.121E+02 -.277E+01 -.384E+02 -.845E-02 -.225E-03 -.482E-02 -.221E+02 -.248E+02 0.209E+03 0.341E+02 0.276E+02 -.248E+03 -.121E+02 -.277E+01 0.384E+02 0.845E-02 -.225E-03 0.482E-02 -.221E+02 0.248E+02 0.209E+03 0.341E+02 -.276E+02 -.248E+03 -.121E+02 0.277E+01 0.384E+02 0.845E-02 0.225E-03 0.482E-02 0.221E+02 0.248E+02 -.209E+03 -.341E+02 -.276E+02 0.248E+03 0.121E+02 0.277E+01 -.384E+02 -.845E-02 0.225E-03 -.482E-02 -.244E+03 -.509E+02 -.102E+02 0.284E+03 0.578E+02 0.138E+02 -.403E+02 -.684E+01 -.362E+01 0.111E-01 -.318E-02 0.244E-02 0.244E+03 -.509E+02 0.102E+02 -.284E+03 0.578E+02 -.138E+02 0.403E+02 -.684E+01 0.362E+01 -.111E-01 -.318E-02 -.244E-02 0.244E+03 0.509E+02 0.102E+02 -.284E+03 -.578E+02 -.138E+02 0.403E+02 0.684E+01 0.362E+01 -.111E-01 0.318E-02 -.244E-02 -.244E+03 0.509E+02 -.102E+02 0.284E+03 -.578E+02 0.138E+02 -.403E+02 0.684E+01 -.362E+01 0.111E-01 0.318E-02 0.244E-02 -.279E+03 0.124E+02 0.760E+01 0.326E+03 -.138E+02 -.716E+01 -.471E+02 0.131E+01 -.471E+00 -.467E-02 0.714E-03 0.112E-02 0.279E+03 0.124E+02 -.760E+01 -.326E+03 -.138E+02 0.716E+01 0.471E+02 0.131E+01 0.471E+00 0.467E-02 0.713E-03 -.113E-02 0.279E+03 -.124E+02 -.760E+01 -.326E+03 0.138E+02 0.716E+01 0.471E+02 -.131E+01 0.471E+00 0.467E-02 -.714E-03 -.112E-02 -.279E+03 -.124E+02 0.760E+01 0.326E+03 0.138E+02 -.716E+01 -.471E+02 -.131E+01 -.471E+00 -.467E-02 -.713E-03 0.113E-02 0.924E+01 0.111E-04 -.109E+03 -.362E+02 -.112E-10 0.840E+02 0.270E+02 0.000E+00 0.252E+02 -.145E-01 0.339E-06 -.128E-01 -.924E+01 -.111E-04 0.109E+03 0.362E+02 0.121E-10 -.840E+02 -.270E+02 0.000E+00 -.252E+02 0.145E-01 -.339E-06 0.128E-01 0.188E+01 0.395E-05 -.110E+03 -.580E+01 0.521E-11 0.766E+02 0.394E+01 0.000E+00 0.332E+02 0.731E-02 0.219E-06 -.120E-01 -.188E+01 -.395E-05 0.110E+03 0.580E+01 -.617E-11 -.766E+02 -.394E+01 0.000E+00 -.332E+02 -.731E-02 -.219E-06 0.120E-01 0.234E+02 0.549E+02 -.921E+01 -.279E+02 -.214E+02 0.140E+01 0.452E+01 -.335E+02 0.782E+01 -.118E-02 -.545E-02 -.812E-02 -.234E+02 0.549E+02 0.921E+01 0.279E+02 -.214E+02 -.140E+01 -.452E+01 -.335E+02 -.782E+01 0.118E-02 -.545E-02 0.812E-02 -.234E+02 -.549E+02 0.921E+01 0.279E+02 0.214E+02 -.140E+01 -.452E+01 0.335E+02 -.782E+01 0.118E-02 0.545E-02 0.812E-02 0.234E+02 -.549E+02 -.921E+01 -.279E+02 0.214E+02 0.140E+01 0.452E+01 0.335E+02 0.782E+01 -.118E-02 0.545E-02 -.812E-02 0.193E+02 -.108E+03 0.161E+03 -.537E+02 0.101E+03 -.181E+03 0.345E+02 0.677E+01 0.201E+02 0.597E-02 -.366E-02 0.842E-02 -.193E+02 -.108E+03 -.161E+03 0.537E+02 0.101E+03 0.181E+03 -.345E+02 0.677E+01 -.201E+02 -.597E-02 -.366E-02 -.842E-02 -.193E+02 0.108E+03 -.161E+03 0.537E+02 -.101E+03 0.181E+03 -.345E+02 -.677E+01 -.201E+02 -.597E-02 0.366E-02 -.842E-02 0.193E+02 0.108E+03 0.161E+03 -.537E+02 -.101E+03 -.181E+03 0.345E+02 -.677E+01 0.201E+02 0.597E-02 0.366E-02 0.842E-02 -.106E+02 0.670E+02 0.109E+03 -.122E+02 -.385E+02 -.121E+03 0.228E+02 -.284E+02 0.121E+02 -.747E-02 0.687E-02 -.589E-02 0.106E+02 0.670E+02 -.109E+03 0.122E+02 -.385E+02 0.121E+03 -.228E+02 -.284E+02 -.121E+02 0.747E-02 0.687E-02 0.589E-02 0.106E+02 -.670E+02 -.109E+03 0.122E+02 0.385E+02 0.121E+03 -.228E+02 0.284E+02 -.121E+02 0.747E-02 -.687E-02 0.589E-02 -.106E+02 -.670E+02 0.109E+03 -.122E+02 0.385E+02 -.121E+03 0.228E+02 0.284E+02 0.121E+02 -.747E-02 -.687E-02 -.589E-02 -.239E+02 0.282E+02 -.277E+02 0.443E+02 -.563E+01 0.404E+02 -.204E+02 -.225E+02 -.127E+02 0.595E-02 0.124E-02 0.119E-02 0.239E+02 0.282E+02 0.277E+02 -.443E+02 -.563E+01 -.404E+02 0.204E+02 -.225E+02 0.127E+02 -.595E-02 0.124E-02 -.119E-02 0.239E+02 -.282E+02 0.277E+02 -.443E+02 0.563E+01 -.404E+02 0.204E+02 0.225E+02 0.127E+02 -.595E-02 -.124E-02 -.119E-02 -.239E+02 -.282E+02 -.277E+02 0.443E+02 0.563E+01 0.404E+02 -.204E+02 0.225E+02 -.127E+02 0.595E-02 -.124E-02 0.119E-02 0.360E+02 0.125E-05 -.556E+02 -.626E+02 0.492E-11 0.320E+02 0.266E+02 0.000E+00 0.236E+02 0.707E-02 0.170E-06 0.725E-02 -.360E+02 -.125E-05 0.556E+02 0.626E+02 -.467E-11 -.320E+02 -.266E+02 0.000E+00 -.236E+02 -.707E-02 -.170E-06 -.725E-02 -.744E+02 0.609E-05 -.732E+01 0.822E+02 -.162E-11 0.603E+01 -.771E+01 0.000E+00 0.137E+01 0.489E-03 0.827E-07 -.764E-03 0.744E+02 -.609E-05 0.732E+01 -.822E+02 0.179E-11 -.603E+01 0.771E+01 0.000E+00 -.137E+01 -.489E-03 -.827E-07 0.764E-03 0.259E+00 0.153E-05 -.971E+02 -.709E+00 -.248E-11 0.106E+03 0.347E+00 0.000E+00 -.834E+01 -.724E-03 0.106E-07 0.612E-03 -.259E+00 -.153E-05 0.971E+02 0.709E+00 0.257E-11 -.106E+03 -.347E+00 0.000E+00 0.834E+01 0.724E-03 -.106E-07 -.612E-03 -.518E+02 0.460E-05 -.378E+02 0.584E+02 0.775E-12 0.406E+02 -.661E+01 -.169E-20 -.282E+01 -.128E-03 0.474E-07 -.920E-03 0.518E+02 -.460E-05 0.378E+02 -.584E+02 -.917E-12 -.406E+02 0.661E+01 0.169E-20 0.282E+01 0.128E-03 -.474E-07 0.920E-03 0.481E+02 -.199E-06 -.906E+02 -.534E+02 0.541E-12 0.975E+02 0.513E+01 -.212E-21 -.675E+01 -.429E-03 0.354E-07 -.514E-04 -.481E+02 0.199E-06 0.906E+02 0.534E+02 -.723E-12 -.975E+02 -.513E+01 0.212E-21 0.675E+01 0.429E-03 -.354E-07 0.514E-04 -.355E+02 0.295E+02 -.475E+02 0.399E+02 -.316E+02 0.525E+02 -.437E+01 0.209E+01 -.500E+01 -.740E-05 -.209E-03 -.361E-03 0.355E+02 0.295E+02 0.475E+02 -.399E+02 -.316E+02 -.525E+02 0.437E+01 0.209E+01 0.500E+01 0.744E-05 -.209E-03 0.361E-03 0.355E+02 -.295E+02 0.475E+02 -.399E+02 0.316E+02 -.525E+02 0.437E+01 -.209E+01 0.500E+01 0.740E-05 0.209E-03 0.361E-03 -.355E+02 -.295E+02 -.475E+02 0.399E+02 0.316E+02 0.525E+02 -.437E+01 -.209E+01 -.500E+01 -.744E-05 0.209E-03 -.361E-03 0.414E+02 0.656E+02 0.208E+02 -.457E+02 -.717E+02 -.231E+02 0.432E+01 0.607E+01 0.231E+01 0.489E-03 0.573E-03 -.155E-03 -.414E+02 0.656E+02 -.208E+02 0.457E+02 -.717E+02 0.231E+02 -.432E+01 0.607E+01 -.231E+01 -.489E-03 0.573E-03 0.155E-03 -.414E+02 -.656E+02 -.208E+02 0.457E+02 0.717E+02 0.231E+02 -.432E+01 -.607E+01 -.231E+01 -.489E-03 -.573E-03 0.155E-03 0.414E+02 -.656E+02 0.208E+02 -.457E+02 0.717E+02 -.231E+02 0.432E+01 -.607E+01 0.231E+01 0.489E-03 -.573E-03 -.155E-03 -.640E+02 -.177E+02 0.441E+02 0.711E+02 0.174E+02 -.473E+02 -.708E+01 0.403E+00 0.319E+01 -.313E-03 -.476E-03 0.776E-03 0.640E+02 -.177E+02 -.441E+02 -.711E+02 0.174E+02 0.473E+02 0.708E+01 0.403E+00 -.319E+01 0.313E-03 -.476E-03 -.776E-03 0.640E+02 0.177E+02 -.441E+02 -.711E+02 -.174E+02 0.473E+02 0.708E+01 -.403E+00 -.319E+01 0.313E-03 0.476E-03 -.776E-03 -.640E+02 0.177E+02 0.441E+02 0.711E+02 -.174E+02 -.473E+02 -.708E+01 -.403E+00 0.319E+01 -.313E-03 0.476E-03 0.776E-03 -.152E+02 -.457E+02 -.231E+02 0.162E+02 0.493E+02 0.300E+02 -.954E+00 -.358E+01 -.687E+01 0.496E-03 -.102E-02 -.881E-05 0.152E+02 -.457E+02 0.231E+02 -.162E+02 0.493E+02 -.300E+02 0.954E+00 -.358E+01 0.687E+01 -.496E-03 -.102E-02 0.882E-05 0.152E+02 0.457E+02 0.231E+02 -.162E+02 -.493E+02 -.300E+02 0.954E+00 0.358E+01 0.687E+01 -.496E-03 0.102E-02 0.881E-05 -.152E+02 0.457E+02 -.231E+02 0.162E+02 -.493E+02 0.300E+02 -.954E+00 0.358E+01 -.687E+01 0.496E-03 0.102E-02 -.882E-05 -.629E+02 0.369E+02 0.471E+02 0.694E+02 -.395E+02 -.512E+02 -.658E+01 0.255E+01 0.416E+01 0.344E-03 0.566E-03 -.584E-03 0.629E+02 0.369E+02 -.471E+02 -.694E+02 -.395E+02 0.512E+02 0.658E+01 0.255E+01 -.416E+01 -.344E-03 0.566E-03 0.584E-03 0.629E+02 -.369E+02 -.471E+02 -.694E+02 0.395E+02 0.512E+02 0.658E+01 -.255E+01 -.416E+01 -.344E-03 -.566E-03 0.584E-03 -.629E+02 -.369E+02 0.471E+02 0.694E+02 0.395E+02 -.512E+02 -.658E+01 -.255E+01 0.416E+01 0.344E-03 -.566E-03 -.584E-03 0.485E+01 0.564E+02 -.263E+02 -.638E+01 -.617E+02 0.323E+02 0.163E+01 0.536E+01 -.603E+01 -.144E-03 0.272E-03 0.175E-03 -.485E+01 0.564E+02 0.263E+02 0.638E+01 -.617E+02 -.323E+02 -.163E+01 0.536E+01 0.603E+01 0.144E-03 0.272E-03 -.175E-03 -.485E+01 -.564E+02 0.263E+02 0.638E+01 0.617E+02 -.323E+02 -.163E+01 -.536E+01 0.603E+01 0.144E-03 -.272E-03 -.175E-03 0.485E+01 -.564E+02 -.263E+02 -.638E+01 0.617E+02 0.323E+02 0.163E+01 -.536E+01 -.603E+01 -.144E-03 -.272E-03 0.175E-03 -.622E+01 0.794E+02 -.253E+01 0.713E+01 -.871E+02 0.184E+01 -.951E+00 0.770E+01 0.640E+00 0.263E-03 0.462E-03 0.291E-03 0.622E+01 0.794E+02 0.253E+01 -.713E+01 -.871E+02 -.184E+01 0.951E+00 0.770E+01 -.640E+00 -.263E-03 0.462E-03 -.290E-03 0.622E+01 -.794E+02 0.253E+01 -.713E+01 0.871E+02 -.184E+01 0.951E+00 -.770E+01 -.640E+00 -.263E-03 -.462E-03 -.291E-03 -.622E+01 -.794E+02 -.253E+01 0.713E+01 0.871E+02 0.184E+01 -.951E+00 -.770E+01 0.640E+00 0.263E-03 -.462E-03 0.290E-03 0.440E+02 -.107E+02 0.200E+02 -.507E+02 0.123E+02 -.237E+02 0.673E+01 -.168E+01 0.371E+01 -.343E-03 0.477E-03 0.109E-03 -.440E+02 -.107E+02 -.200E+02 0.507E+02 0.123E+02 0.237E+02 -.673E+01 -.168E+01 -.371E+01 0.343E-03 0.477E-03 -.109E-03 -.440E+02 0.107E+02 -.200E+02 0.507E+02 -.123E+02 0.237E+02 -.673E+01 0.168E+01 -.371E+01 0.343E-03 -.477E-03 -.109E-03 0.440E+02 0.107E+02 0.200E+02 -.507E+02 -.123E+02 -.237E+02 0.673E+01 0.168E+01 0.371E+01 -.343E-03 -.477E-03 0.109E-03 -.579E+02 -.123E-05 0.123E+02 0.649E+02 0.854E-12 -.145E+02 -.702E+01 0.847E-21 0.221E+01 0.255E-03 0.551E-07 0.478E-03 0.579E+02 0.123E-05 -.123E+02 -.649E+02 -.822E-12 0.145E+02 0.702E+01 -.847E-21 -.221E+01 -.255E-03 -.551E-07 -.478E-03 0.165E+02 0.463E-06 -.801E+02 -.172E+02 0.113E-11 0.882E+02 0.710E+00 0.000E+00 -.812E+01 0.622E-03 0.231E-07 0.238E-03 -.165E+02 -.463E-06 0.801E+02 0.172E+02 -.307E-12 -.882E+02 -.710E+00 0.000E+00 0.812E+01 -.622E-03 -.231E-07 -.238E-03 ----------------------------------------------------------------------------------------------- 0.514E-10 -.137E-09 0.372E-10 -.263E-12 0.862E-13 0.227E-12 -.278E-14 -.178E-14 0.178E-14 0.985E-11 0.195E-10 -.172E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.31507 0.00000 3.86370 0.017819 -0.000000 0.033715 5.49426 0.00000 5.42577 -0.017819 -0.000000 -0.033715 2.90775 0.00000 8.65875 -0.031574 -0.000000 0.019906 15.90158 0.00000 0.63072 0.031574 -0.000000 -0.019906 22.77615 4.95812 7.77320 0.036535 -0.009513 0.006047 15.74020 4.95812 1.33315 -0.036535 -0.009513 -0.006047 5.88669 3.05545 1.42471 -0.036535 0.009513 -0.006047 12.92264 3.05545 7.86477 0.036535 0.009513 0.006047 9.40466 0.00000 4.64474 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.47791 4.00678 4.69052 -0.000000 -0.000000 0.000000 14.33142 4.00678 4.59896 -0.000000 -0.000000 0.000000 19.48783 3.99677 2.18620 0.006673 0.011509 -0.068262 19.02851 3.99677 6.92015 -0.006673 0.011509 0.068262 9.17500 4.01680 7.01171 -0.006673 -0.011509 0.068262 9.63432 4.01680 2.27776 0.006673 -0.011509 -0.068262 21.15192 5.28485 4.69613 -0.003027 0.104641 -0.043459 17.36442 5.28485 4.41022 0.003027 0.104641 0.043459 7.51091 2.72872 4.50178 0.003027 -0.104641 0.043459 11.29841 2.72872 4.78769 -0.003027 -0.104641 -0.043459 16.89737 2.71387 9.16723 -0.007354 0.034092 0.012319 21.61897 2.71387 -0.06088 0.007354 0.034092 -0.012319 11.76546 5.29970 0.03068 0.007354 -0.034092 -0.012319 7.04386 5.29970 9.25879 -0.007354 -0.034092 0.012319 3.90944 0.00000 2.47030 -0.033885 -0.000000 -0.017803 14.89988 0.00000 6.81918 0.033885 -0.000000 0.017803 2.12635 0.00000 5.52421 -0.000839 -0.000000 0.015468 16.68298 0.00000 3.76526 0.000839 -0.000000 -0.015468 23.20142 6.22372 1.09372 0.007534 0.003049 0.004556 15.31492 6.22372 8.01263 -0.007534 0.003049 -0.004556 5.46141 1.78985 8.10419 -0.007534 -0.003049 -0.004556 13.34791 1.78985 1.18528 0.007534 -0.003049 0.004556 20.24172 3.80997 8.53615 -0.003105 0.012848 -0.047822 18.27462 3.80997 0.57020 0.003105 0.012848 0.047822 8.42111 4.20360 0.66176 0.003105 -0.012848 0.047822 10.38821 4.20360 8.62772 -0.003105 -0.012848 -0.047822 20.75275 4.17599 3.81105 -0.016355 0.067557 0.077106 17.76360 4.17599 5.29530 0.016355 0.067557 -0.077106 7.91008 3.83758 5.38686 0.016355 -0.067557 -0.077106 10.89924 3.83758 3.90262 -0.016355 -0.067557 0.077106 20.58526 5.09979 6.04990 0.001916 -0.013949 -0.120506 17.93109 5.09979 3.05645 -0.001916 -0.013949 0.120506 8.07758 2.91377 3.14801 -0.001916 0.013949 0.120506 10.73175 2.91377 6.14147 0.001916 0.013949 -0.120506 20.69567 6.59827 4.10859 0.071152 -0.186168 0.090086 17.82068 6.59827 4.99776 -0.071152 -0.186168 -0.090086 7.96717 1.41530 5.08932 -0.071152 0.186168 -0.090086 10.84216 1.41530 4.20016 0.071152 0.186168 0.090086 20.20915 1.39707 8.88882 -0.009371 0.010200 0.027962 18.30719 1.39707 0.21753 0.009371 0.010200 -0.027962 8.45368 6.61650 0.30909 0.009371 -0.010200 -0.027962 10.35564 6.61650 8.98039 -0.009371 -0.010200 0.027962 21.09646 2.93738 1.32295 0.009798 -0.015483 -0.012403 17.41988 2.93738 7.78340 -0.009798 -0.015483 0.012403 7.56637 5.07619 7.87497 -0.009798 0.015483 0.012403 11.24295 5.07619 1.41451 0.009798 0.015483 -0.012403 22.63918 5.37004 4.78915 -0.010953 0.038375 0.032958 15.87717 5.37004 4.31721 0.010953 0.038375 -0.032958 6.02366 2.64353 4.40877 0.010953 -0.038375 -0.032958 12.78567 2.64353 4.88071 -0.010953 -0.038375 0.032958 3.38175 2.66933 0.12434 0.027609 -0.019706 -0.004105 15.42758 2.66933 9.16513 -0.027609 -0.019706 0.004105 25.28109 5.34424 9.07357 -0.027609 0.019706 0.004105 13.23526 5.34424 0.03278 0.027609 0.019706 -0.004105 0.80834 0.00000 2.07782 -0.002283 -0.000000 -0.169077 18.00098 0.00000 7.21166 0.002283 -0.000000 0.169077 9.94555 0.00000 6.59769 0.031973 -0.000000 0.016286 8.86377 0.00000 2.69178 -0.031973 -0.000000 -0.016286 3.55599 2.76800 6.08627 -0.018806 -0.026733 -0.027779 15.25333 2.76800 3.20320 0.018806 -0.026733 0.027779 25.10684 5.24557 3.11164 0.018806 0.026733 0.027779 13.40950 5.24557 5.99471 -0.018806 0.026733 -0.027779 20.21222 5.82020 1.49726 -0.005801 -0.028274 -0.020151 18.30412 5.82020 7.60910 0.005801 -0.028274 0.020151 8.45061 2.19337 7.70066 0.005801 0.028274 0.020151 10.35871 2.19337 1.58882 -0.005801 0.028274 -0.020151 19.54628 2.15193 6.12393 -0.013241 0.021812 -0.025171 18.97006 2.15193 2.98242 0.013241 0.021812 0.025171 9.11655 5.86163 3.07398 0.013241 -0.021812 0.025171 9.69277 5.86163 6.21549 -0.013241 -0.021812 -0.025171 3.58040 2.97596 3.17941 -0.011272 0.075496 -0.003388 15.22892 2.97596 6.11006 0.011272 0.075496 0.003388 25.08244 5.03761 6.01850 0.011272 -0.075496 0.003388 13.43391 5.03761 3.08785 -0.011272 -0.075496 -0.003388 12.16115 0.00000 7.91412 -0.037032 -0.000000 0.000877 6.64817 0.00000 1.37535 0.037032 -0.000000 -0.000877 1.78434 0.00000 1.91737 0.040663 -0.000000 0.020275 17.02499 0.00000 7.37211 -0.040663 -0.000000 -0.020275 0.77128 0.00000 3.05273 -0.113559 -0.000000 0.163217 18.03805 0.00000 6.23674 0.113559 -0.000000 -0.163217 10.86208 0.00000 7.00418 -0.001744 -0.000000 -0.043845 7.94724 0.00000 2.28529 0.001744 -0.000000 0.043845 9.36145 0.00000 7.37246 -0.122919 -0.000000 0.051461 9.44787 0.00000 1.91701 0.122919 -0.000000 -0.051461 4.18276 2.43910 6.80361 -0.014925 -0.012934 -0.013058 14.62657 2.43910 2.48586 0.014925 -0.012934 0.013058 24.48008 5.57447 2.39430 0.014925 0.012934 0.013058 14.03627 5.57447 6.71205 -0.014925 0.012934 -0.013058 3.02284 1.98518 5.80416 0.031124 0.019273 0.012179 15.78648 1.98518 3.48532 -0.031124 0.019273 -0.012179 25.63999 6.02839 3.39376 -0.031124 -0.019273 -0.012179 12.87635 6.02839 5.71260 0.031124 -0.019273 0.012179 21.12401 5.77244 1.11433 -0.058995 0.010548 -0.006475 17.39233 5.77244 7.99203 0.058995 0.010548 0.006475 7.53882 2.24113 8.08359 0.058995 -0.010548 0.006475 11.27050 2.24113 1.20589 -0.058995 -0.010548 -0.006475 20.35604 6.26988 2.36683 0.021784 0.014864 -0.041881 18.16030 6.26988 6.73952 -0.021784 0.014864 0.041881 8.30679 1.74369 6.83108 -0.021784 -0.014864 0.041881 10.50253 1.74369 2.45840 0.021784 -0.014864 -0.041881 20.34055 1.83606 5.64643 -0.057368 0.013990 0.021474 18.17580 1.83606 3.45992 0.057368 0.013990 -0.021474 8.32229 6.17751 3.55148 0.057368 -0.013990 -0.021474 10.48704 6.17751 5.73800 -0.057368 -0.013990 0.021474 19.37478 1.50037 6.83451 0.088068 0.060964 0.003179 19.14156 1.50037 2.27184 -0.088068 0.060964 -0.003179 9.28805 6.51320 2.36340 -0.088068 -0.060964 -0.003179 9.52127 6.51320 6.92608 0.088068 -0.060964 0.003179 3.69208 1.99861 3.09222 -0.014130 -0.035113 -0.038821 15.11724 1.99861 6.19726 0.014130 -0.035113 0.038821 24.97075 6.01496 6.10570 0.014130 0.035113 0.038821 13.54559 6.01496 3.00066 -0.014130 0.035113 -0.038821 22.43897 3.17250 2.52607 0.012279 -0.028185 -0.003291 16.07737 3.17250 6.58029 -0.012279 -0.028185 0.003291 6.22386 4.84107 6.67185 -0.012279 0.028185 0.003291 12.58546 4.84107 2.61763 0.012279 0.028185 -0.003291 13.11826 0.00000 7.64299 -0.031540 -0.000000 0.023172 5.69106 0.00000 1.64648 0.031540 -0.000000 -0.023172 12.10099 0.00000 8.89290 0.057162 -0.000000 0.009814 6.70834 0.00000 0.39657 -0.057162 -0.000000 -0.009814 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6482208642 eV energy without entropy= -688.6482208642 energy(sigma->0) = -688.64822086 d Force = 0.5473955E-02[-0.261E-03, 0.112E-01] d Energy = 0.6273229E-02-0.799E-03 d Force = 0.7252739E+01[ 0.728E+01, 0.723E+01] d Ewald = 0.1052749E+02-0.327E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3594871E-02 (-0.2682738E+00) number of electron 560.0000036 magnetization augmentation part 35.1172317 magnetization free energy = -0.676074459083E+03 energy without entropy= -0.676074459083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.4320148E-02 (-0.6278852E-02) number of electron 560.0000036 magnetization augmentation part 35.1313350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0198 1.0198 free energy = -0.676078779231E+03 energy without entropy= -0.676078779231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4886057E-03 (-0.1545309E-03) number of electron 560.0000036 magnetization augmentation part 35.1348164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 1.0652 1.7261 free energy = -0.676078290626E+03 energy without entropy= -0.676078290626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7811344E-04 (-0.8168739E-04) number of electron 560.0000036 magnetization augmentation part 35.1331736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4117 2.1937 1.0207 1.0207 free energy = -0.676078212512E+03 energy without entropy= -0.676078212512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1063965E-04 (-0.1285247E-04) number of electron 560.0000036 magnetization augmentation part 35.1323887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3615 2.3526 1.1225 1.1225 0.8482 free energy = -0.676078223152E+03 energy without entropy= -0.676078223152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.3835019E-05 (-0.2271994E-05) number of electron 560.0000036 magnetization augmentation part 35.1323887 magnetization free energy = -0.676078226987E+03 energy without entropy= -0.676078226987E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3654 2 -35.3654 3 -35.0700 4 -35.0700 5 -34.8549 6 -34.8549 7 -34.8549 8 -34.8549 9 -38.8297 10 -39.3717 11 -38.8338 12 -38.8338 13 -38.8124 14 -38.8124 15 -38.8124 16 -38.8124 17 -94.9922 18 -94.9922 19 -94.9922 20 -94.9922 21 -94.7125 22 -94.7125 23 -94.7125 24 -94.7125 25 -93.7962 26 -93.7962 27 -93.5062 28 -93.5062 29 -93.1643 30 -93.1643 31 -93.1643 32 -93.1643 33 -74.2827 34 -74.2827 35 -74.2827 36 -74.2827 37 -74.4556 38 -74.4556 39 -74.4556 40 -74.4556 41 -74.5063 42 -74.5063 43 -74.5063 44 -74.5063 45 -74.6740 46 -74.6740 47 -74.6740 48 -74.6740 49 -74.4496 50 -74.4496 51 -74.4496 52 -74.4496 53 -74.3657 54 -74.3657 55 -74.3657 56 -74.3657 57 -74.5786 58 -74.5786 59 -74.5786 60 -74.5786 61 -74.0352 62 -74.0352 63 -74.0352 64 -74.0352 65 -75.4840 66 -75.4840 67 -74.6521 68 -74.6521 69 -75.0358 70 -75.0358 71 -75.0358 72 -75.0358 73 -74.5934 74 -74.5934 75 -74.5934 76 -74.5934 77 -75.0718 78 -75.0718 79 -75.0718 80 -75.0718 81 -74.9390 82 -74.9390 83 -74.9390 84 -74.9390 85 -74.8941 86 -74.8941 87 -38.8297 88 -38.8297 89 -39.2491 90 -39.2491 91 -37.7600 92 -37.7600 93 -38.7389 94 -38.7389 95 -38.1257 96 -38.1258 97 -38.1257 98 -38.1258 99 -38.6240 100 -38.6240 101 -38.6240 102 -38.6240 103 -38.0184 104 -38.0183 105 -38.0184 106 -38.0183 107 -38.2200 108 -38.2200 109 -38.2200 110 -38.2200 111 -38.7147 112 -38.7148 113 -38.7147 114 -38.7148 115 -38.7504 116 -38.7504 117 -38.7504 118 -38.7504 119 -38.4703 120 -38.4703 121 -38.4703 122 -38.4703 123 -38.2004 124 -38.2003 125 -38.2004 126 -38.2003 127 -38.3544 128 -38.3544 129 -38.5575 130 -38.5575 E-fermi : -0.0712 XC(G=0): -8.6450 alpha+bet : -7.8858 Fermi energy: -0.0711683718 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0879 2.00000 2 -28.0879 2.00000 3 -27.8055 2.00000 4 -27.8055 2.00000 5 -27.5895 2.00000 6 -27.5895 2.00000 7 -27.5831 2.00000 8 -27.5830 2.00000 9 -23.4317 2.00000 10 -23.4222 2.00000 11 -23.3654 2.00000 12 -23.3624 2.00000 13 -23.1471 2.00000 14 -23.1385 2.00000 15 -23.0800 2.00000 16 -23.0733 2.00000 17 -20.2301 2.00000 18 -20.2132 2.00000 19 -19.7982 2.00000 20 -19.7845 2.00000 21 -19.7744 2.00000 22 -19.7607 2.00000 23 -19.7491 2.00000 24 -19.7429 2.00000 25 -19.7326 2.00000 26 -19.7063 2.00000 27 -19.6528 2.00000 28 -19.6486 2.00000 29 -19.6202 2.00000 30 -19.6154 2.00000 31 -19.5426 2.00000 32 -19.5377 2.00000 33 -19.4925 2.00000 34 -19.4704 2.00000 35 -19.4668 2.00000 36 -19.4208 2.00000 37 -19.2716 2.00000 38 -19.2396 2.00000 39 -19.1958 2.00000 40 -19.1927 2.00000 41 -19.1886 2.00000 42 -19.1791 2.00000 43 -19.1574 2.00000 44 -19.1452 2.00000 45 -19.1432 2.00000 46 -19.1157 2.00000 47 -19.0743 2.00000 48 -19.0648 2.00000 49 -19.0241 2.00000 50 -19.0178 2.00000 51 -18.9964 2.00000 52 -18.9566 2.00000 53 -18.9338 2.00000 54 -18.9205 2.00000 55 -18.9124 2.00000 56 -18.8868 2.00000 57 -18.8683 2.00000 58 -18.8664 2.00000 59 -18.8431 2.00000 60 -18.8203 2.00000 61 -18.7799 2.00000 62 -18.7582 2.00000 63 -13.4768 2.00000 64 -13.4750 2.00000 65 -13.0592 2.00000 66 -13.0585 2.00000 67 -12.9359 2.00000 68 -12.9336 2.00000 69 -12.8050 2.00000 70 -12.8026 2.00000 71 -11.6121 2.00000 72 -11.6119 2.00000 73 -11.5845 2.00000 74 -11.5826 2.00000 75 -11.5598 2.00000 76 -11.5596 2.00000 77 -11.3468 2.00000 78 -11.3464 2.00000 79 -11.3027 2.00000 80 -11.2992 2.00000 81 -11.2902 2.00000 82 -11.2890 2.00000 83 -11.1756 2.00000 84 -11.1674 2.00000 85 -11.1381 2.00000 86 -11.1307 2.00000 87 -11.1072 2.00000 88 -11.1046 2.00000 89 -11.0868 2.00000 90 -11.0845 2.00000 91 -11.0830 2.00000 92 -11.0820 2.00000 93 -11.0694 2.00000 94 -11.0692 2.00000 95 -9.4925 2.00000 96 -9.3121 2.00000 97 -9.2805 2.00000 98 -9.1454 2.00000 99 -9.0987 2.00000 100 -8.8554 2.00000 101 -8.8398 2.00000 102 -8.6821 2.00000 103 -8.1277 2.00000 104 -8.0694 2.00000 105 -7.7741 2.00000 106 -7.7240 2.00000 107 -7.6633 2.00000 108 -7.6549 2.00000 109 -7.6397 2.00000 110 -7.6151 2.00000 111 -7.6112 2.00000 112 -7.5376 2.00000 113 -7.5117 2.00000 114 -7.4898 2.00000 115 -7.4819 2.00000 116 -7.4789 2.00000 117 -7.4449 2.00000 118 -7.4118 2.00000 119 -7.3591 2.00000 120 -7.3446 2.00000 121 -7.2279 2.00000 122 -7.2058 2.00000 123 -7.1057 2.00000 124 -7.0265 2.00000 125 -6.9957 2.00000 126 -6.9587 2.00000 127 -6.9379 2.00000 128 -6.8877 2.00000 129 -6.8056 2.00000 130 -6.7391 2.00000 131 -6.6349 2.00000 132 -6.6308 2.00000 133 -6.6138 2.00000 134 -6.6019 2.00000 135 -6.5280 2.00000 136 -6.4959 2.00000 137 -6.4164 2.00000 138 -6.3986 2.00000 139 -6.3590 2.00000 140 -6.2516 2.00000 141 -6.2306 2.00000 142 -6.1902 2.00000 143 -6.1030 2.00000 144 -6.0932 2.00000 145 -5.9745 2.00000 146 -5.9519 2.00000 147 -5.7629 2.00000 148 -5.7149 2.00000 149 -5.3499 2.00000 150 -5.2986 2.00000 151 -5.2768 2.00000 152 -5.2229 2.00000 153 -5.1748 2.00000 154 -5.1631 2.00000 155 -4.9419 2.00000 156 -4.8534 2.00000 157 -4.8401 2.00000 158 -4.6734 2.00000 159 -4.6566 2.00000 160 -4.6045 2.00000 161 -4.5408 2.00000 162 -4.4204 2.00000 163 -4.4097 2.00000 164 -4.3903 2.00000 165 -4.2766 2.00000 166 -4.2751 2.00000 167 -4.0747 2.00000 168 -4.0594 2.00000 169 -3.7713 2.00000 170 -3.6681 2.00000 171 -3.6506 2.00000 172 -3.6391 2.00000 173 -3.5579 2.00000 174 -3.5230 2.00000 175 -3.5150 2.00000 176 -3.4951 2.00000 177 -3.4689 2.00000 178 -3.4517 2.00000 179 -3.4095 2.00000 180 -3.3797 2.00000 181 -3.3578 2.00000 182 -3.3149 2.00000 183 -3.2908 2.00000 184 -3.2496 2.00000 185 -3.2403 2.00000 186 -3.2322 2.00000 187 -3.1888 2.00000 188 -3.1503 2.00000 189 -3.1037 2.00000 190 -3.0919 2.00000 191 -3.0332 2.00000 192 -3.0266 2.00000 193 -2.9720 2.00000 194 -2.9618 2.00000 195 -2.9428 2.00000 196 -2.8623 2.00000 197 -2.8609 2.00000 198 -2.8404 2.00000 199 -2.8086 2.00000 200 -2.7803 2.00000 201 -2.7409 2.00000 202 -2.6858 2.00000 203 -2.6111 2.00000 204 -2.5893 2.00000 205 -2.5830 2.00000 206 -2.5688 2.00000 207 -2.5292 2.00000 208 -2.5076 2.00000 209 -2.4256 2.00000 210 -2.3805 2.00000 211 -2.3630 2.00000 212 -2.3047 2.00000 213 -2.3003 2.00000 214 -2.2414 2.00000 215 -2.1475 2.00000 216 -2.1103 2.00000 217 -2.0604 2.00000 218 -2.0422 2.00000 219 -2.0173 2.00000 220 -1.9343 2.00000 221 -1.8783 2.00000 222 -1.8746 2.00000 223 -1.8066 2.00000 224 -1.7926 2.00000 225 -1.7903 2.00000 226 -1.7836 2.00000 227 -1.7557 2.00000 228 -1.7230 2.00000 229 -1.6773 2.00000 230 -1.6373 2.00000 231 -1.6249 2.00000 232 -1.5798 2.00000 233 -1.5569 2.00000 234 -1.5262 2.00000 235 -1.4929 2.00000 236 -1.4712 2.00000 237 -1.3629 2.00000 238 -1.3489 2.00000 239 -1.3379 2.00000 240 -1.3122 2.00000 241 -1.2496 2.00000 242 -1.2434 2.00000 243 -1.2377 2.00000 244 -1.2197 2.00000 245 -1.2185 2.00000 246 -1.1602 2.00000 247 -1.1570 2.00000 248 -1.1471 2.00000 249 -1.1245 2.00000 250 -1.0985 2.00000 251 -1.0866 2.00000 252 -1.0200 2.00000 253 -1.0057 2.00000 254 -0.9920 2.00000 255 -0.9824 2.00000 256 -0.9641 2.00000 257 -0.9538 2.00000 258 -0.9420 2.00000 259 -0.9192 2.00000 260 -0.9037 2.00000 261 -0.8975 2.00000 262 -0.8810 2.00000 263 -0.8629 2.00000 264 -0.8422 2.00000 265 -0.8350 2.00000 266 -0.8332 2.00000 267 -0.8272 2.00000 268 -0.7887 2.00000 269 -0.7777 2.00000 270 -0.7573 2.00000 271 -0.7240 2.00000 272 -0.6956 2.00000 273 -0.6901 2.00000 274 -0.6698 2.00000 275 -0.5840 2.00000 276 -0.5716 2.00000 277 -0.5644 2.00000 278 -0.5536 2.00000 279 -0.4352 2.00000 280 -0.4066 2.00000 281 4.6180 0.00000 282 5.7651 0.00000 283 5.8926 0.00000 284 6.3293 0.00000 285 6.4912 0.00000 286 6.5451 0.00000 287 6.5517 0.00000 288 6.6997 0.00000 289 6.7727 0.00000 290 6.8185 0.00000 291 7.0366 0.00000 292 7.0752 0.00000 293 7.0810 0.00000 294 7.1498 0.00000 295 7.2566 0.00000 296 7.2709 0.00000 297 7.3522 0.00000 298 7.4250 0.00000 299 7.4469 0.00000 300 7.5557 0.00000 301 7.6746 0.00000 302 7.6846 0.00000 303 7.7073 0.00000 304 7.7179 0.00000 305 7.8071 0.00000 306 7.8178 0.00000 307 7.8449 0.00000 308 7.8558 0.00000 309 7.8870 0.00000 310 7.9741 0.00000 311 7.9916 0.00000 312 7.9932 0.00000 313 8.0328 0.00000 314 8.0933 0.00000 315 8.1299 0.00000 316 8.1682 0.00000 317 8.1784 0.00000 318 8.1910 0.00000 319 8.2256 0.00000 320 8.2341 0.00000 321 8.2632 0.00000 322 8.2713 0.00000 323 8.2866 0.00000 324 8.3276 0.00000 325 8.4197 0.00000 326 8.4408 0.00000 327 8.5261 0.00000 328 8.5383 0.00000 329 8.5401 0.00000 330 8.6047 0.00000 331 8.6393 0.00000 332 8.6419 0.00000 333 8.6783 0.00000 334 8.6865 0.00000 335 8.7115 0.00000 336 8.7710 0.00000 337 8.7830 0.00000 338 8.8023 0.00000 339 8.8138 0.00000 340 8.8172 0.00000 341 8.8772 0.00000 342 8.8892 0.00000 343 8.9151 0.00000 344 9.0194 0.00000 345 9.0412 0.00000 346 9.0487 0.00000 347 9.0596 0.00000 348 9.0628 0.00000 349 9.1040 0.00000 350 9.1654 0.00000 351 9.1839 0.00000 352 9.2508 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0879 2.00000 2 -28.0879 2.00000 3 -27.8055 2.00000 4 -27.8055 2.00000 5 -27.5895 2.00000 6 -27.5895 2.00000 7 -27.5830 2.00000 8 -27.5830 2.00000 9 -23.4309 2.00000 10 -23.4231 2.00000 11 -23.3662 2.00000 12 -23.3615 2.00000 13 -23.1475 2.00000 14 -23.1381 2.00000 15 -23.0794 2.00000 16 -23.0739 2.00000 17 -20.2301 2.00000 18 -20.2132 2.00000 19 -19.7995 2.00000 20 -19.7766 2.00000 21 -19.7761 2.00000 22 -19.7668 2.00000 23 -19.7519 2.00000 24 -19.7350 2.00000 25 -19.7337 2.00000 26 -19.7084 2.00000 27 -19.6506 2.00000 28 -19.6505 2.00000 29 -19.6192 2.00000 30 -19.6185 2.00000 31 -19.5405 2.00000 32 -19.5396 2.00000 33 -19.4919 2.00000 34 -19.4714 2.00000 35 -19.4654 2.00000 36 -19.4212 2.00000 37 -19.2666 2.00000 38 -19.2443 2.00000 39 -19.1986 2.00000 40 -19.1926 2.00000 41 -19.1870 2.00000 42 -19.1796 2.00000 43 -19.1582 2.00000 44 -19.1484 2.00000 45 -19.1387 2.00000 46 -19.1120 2.00000 47 -19.0797 2.00000 48 -19.0659 2.00000 49 -19.0184 2.00000 50 -19.0128 2.00000 51 -19.0019 2.00000 52 -18.9584 2.00000 53 -18.9339 2.00000 54 -18.9194 2.00000 55 -18.9137 2.00000 56 -18.8865 2.00000 57 -18.8672 2.00000 58 -18.8671 2.00000 59 -18.8426 2.00000 60 -18.8206 2.00000 61 -18.7802 2.00000 62 -18.7581 2.00000 63 -13.4760 2.00000 64 -13.4758 2.00000 65 -13.0591 2.00000 66 -13.0586 2.00000 67 -12.9351 2.00000 68 -12.9345 2.00000 69 -12.8039 2.00000 70 -12.8034 2.00000 71 -11.6123 2.00000 72 -11.6118 2.00000 73 -11.5840 2.00000 74 -11.5832 2.00000 75 -11.5597 2.00000 76 -11.5597 2.00000 77 -11.3466 2.00000 78 -11.3466 2.00000 79 -11.3017 2.00000 80 -11.3008 2.00000 81 -11.2899 2.00000 82 -11.2892 2.00000 83 -11.1719 2.00000 84 -11.1717 2.00000 85 -11.1341 2.00000 86 -11.1340 2.00000 87 -11.1059 2.00000 88 -11.1058 2.00000 89 -11.0860 2.00000 90 -11.0855 2.00000 91 -11.0826 2.00000 92 -11.0824 2.00000 93 -11.0694 2.00000 94 -11.0693 2.00000 95 -9.4735 2.00000 96 -9.3637 2.00000 97 -9.2607 2.00000 98 -9.1425 2.00000 99 -9.0583 2.00000 100 -8.9067 2.00000 101 -8.8198 2.00000 102 -8.6848 2.00000 103 -8.1271 2.00000 104 -8.0704 2.00000 105 -7.7661 2.00000 106 -7.7385 2.00000 107 -7.6583 2.00000 108 -7.6517 2.00000 109 -7.6493 2.00000 110 -7.6292 2.00000 111 -7.5699 2.00000 112 -7.5620 2.00000 113 -7.5011 2.00000 114 -7.5006 2.00000 115 -7.4655 2.00000 116 -7.4646 2.00000 117 -7.4138 2.00000 118 -7.4117 2.00000 119 -7.3802 2.00000 120 -7.3596 2.00000 121 -7.1961 2.00000 122 -7.1623 2.00000 123 -7.1349 2.00000 124 -7.0908 2.00000 125 -7.0436 2.00000 126 -6.9979 2.00000 127 -6.9282 2.00000 128 -6.8788 2.00000 129 -6.7309 2.00000 130 -6.7072 2.00000 131 -6.6940 2.00000 132 -6.6458 2.00000 133 -6.5920 2.00000 134 -6.5447 2.00000 135 -6.5261 2.00000 136 -6.4984 2.00000 137 -6.4535 2.00000 138 -6.4177 2.00000 139 -6.3383 2.00000 140 -6.2720 2.00000 141 -6.2201 2.00000 142 -6.1911 2.00000 143 -6.0975 2.00000 144 -6.0952 2.00000 145 -5.9799 2.00000 146 -5.9442 2.00000 147 -5.7561 2.00000 148 -5.7227 2.00000 149 -5.3355 2.00000 150 -5.3104 2.00000 151 -5.2732 2.00000 152 -5.2115 2.00000 153 -5.2040 2.00000 154 -5.1646 2.00000 155 -4.9008 2.00000 156 -4.8901 2.00000 157 -4.7787 2.00000 158 -4.7359 2.00000 159 -4.6415 2.00000 160 -4.6193 2.00000 161 -4.4898 2.00000 162 -4.4423 2.00000 163 -4.4140 2.00000 164 -4.4000 2.00000 165 -4.2832 2.00000 166 -4.2753 2.00000 167 -4.0825 2.00000 168 -4.0526 2.00000 169 -3.7892 2.00000 170 -3.6800 2.00000 171 -3.6323 2.00000 172 -3.6171 2.00000 173 -3.5576 2.00000 174 -3.5410 2.00000 175 -3.5160 2.00000 176 -3.5060 2.00000 177 -3.4684 2.00000 178 -3.4578 2.00000 179 -3.4226 2.00000 180 -3.3986 2.00000 181 -3.3444 2.00000 182 -3.3198 2.00000 183 -3.2622 2.00000 184 -3.2619 2.00000 185 -3.2246 2.00000 186 -3.2081 2.00000 187 -3.1843 2.00000 188 -3.1413 2.00000 189 -3.1172 2.00000 190 -3.1008 2.00000 191 -3.0389 2.00000 192 -2.9938 2.00000 193 -2.9774 2.00000 194 -2.9471 2.00000 195 -2.9393 2.00000 196 -2.9176 2.00000 197 -2.8612 2.00000 198 -2.8574 2.00000 199 -2.8165 2.00000 200 -2.7560 2.00000 201 -2.7149 2.00000 202 -2.6879 2.00000 203 -2.5991 2.00000 204 -2.5898 2.00000 205 -2.5796 2.00000 206 -2.5681 2.00000 207 -2.5254 2.00000 208 -2.5119 2.00000 209 -2.4247 2.00000 210 -2.3962 2.00000 211 -2.3339 2.00000 212 -2.3304 2.00000 213 -2.2701 2.00000 214 -2.2603 2.00000 215 -2.1386 2.00000 216 -2.0999 2.00000 217 -2.0733 2.00000 218 -2.0516 2.00000 219 -2.0204 2.00000 220 -1.9578 2.00000 221 -1.8992 2.00000 222 -1.8864 2.00000 223 -1.8145 2.00000 224 -1.7989 2.00000 225 -1.7600 2.00000 226 -1.7432 2.00000 227 -1.7418 2.00000 228 -1.7002 2.00000 229 -1.6949 2.00000 230 -1.6578 2.00000 231 -1.6411 2.00000 232 -1.5660 2.00000 233 -1.5488 2.00000 234 -1.5259 2.00000 235 -1.4934 2.00000 236 -1.4694 2.00000 237 -1.3660 2.00000 238 -1.3340 2.00000 239 -1.3262 2.00000 240 -1.3054 2.00000 241 -1.2741 2.00000 242 -1.2512 2.00000 243 -1.2490 2.00000 244 -1.2297 2.00000 245 -1.2055 2.00000 246 -1.1638 2.00000 247 -1.1613 2.00000 248 -1.1451 2.00000 249 -1.1115 2.00000 250 -1.0905 2.00000 251 -1.0659 2.00000 252 -1.0544 2.00000 253 -1.0339 2.00000 254 -1.0146 2.00000 255 -0.9696 2.00000 256 -0.9661 2.00000 257 -0.9457 2.00000 258 -0.9380 2.00000 259 -0.9271 2.00000 260 -0.9061 2.00000 261 -0.8807 2.00000 262 -0.8729 2.00000 263 -0.8545 2.00000 264 -0.8447 2.00000 265 -0.8265 2.00000 266 -0.8144 2.00000 267 -0.8057 2.00000 268 -0.8013 2.00000 269 -0.7675 2.00000 270 -0.7609 2.00000 271 -0.7454 2.00000 272 -0.7323 2.00000 273 -0.6853 2.00000 274 -0.6670 2.00000 275 -0.6189 2.00000 276 -0.5669 2.00000 277 -0.5587 2.00000 278 -0.5075 2.00000 279 -0.4411 2.00000 280 -0.4253 2.00000 281 4.9342 0.00000 282 5.1841 0.00000 283 6.0528 0.00000 284 6.2020 0.00000 285 6.4346 0.00000 286 6.5905 0.00000 287 6.6050 0.00000 288 6.6648 0.00000 289 6.8552 0.00000 290 6.9045 0.00000 291 7.0736 0.00000 292 7.0902 0.00000 293 7.2156 0.00000 294 7.2505 0.00000 295 7.2797 0.00000 296 7.3266 0.00000 297 7.3538 0.00000 298 7.4544 0.00000 299 7.4569 0.00000 300 7.5217 0.00000 301 7.6258 0.00000 302 7.6624 0.00000 303 7.6870 0.00000 304 7.7083 0.00000 305 7.7354 0.00000 306 7.7886 0.00000 307 7.8485 0.00000 308 7.8763 0.00000 309 7.9064 0.00000 310 7.9650 0.00000 311 7.9682 0.00000 312 7.9816 0.00000 313 8.0005 0.00000 314 8.0743 0.00000 315 8.0852 0.00000 316 8.1401 0.00000 317 8.1536 0.00000 318 8.1538 0.00000 319 8.2178 0.00000 320 8.2352 0.00000 321 8.2901 0.00000 322 8.3032 0.00000 323 8.3766 0.00000 324 8.3844 0.00000 325 8.3884 0.00000 326 8.4352 0.00000 327 8.4592 0.00000 328 8.4613 0.00000 329 8.5318 0.00000 330 8.5521 0.00000 331 8.5709 0.00000 332 8.6097 0.00000 333 8.6457 0.00000 334 8.6572 0.00000 335 8.7140 0.00000 336 8.7448 0.00000 337 8.7645 0.00000 338 8.8163 0.00000 339 8.8488 0.00000 340 8.8932 0.00000 341 8.9257 0.00000 342 8.9471 0.00000 343 8.9782 0.00000 344 8.9858 0.00000 345 8.9926 0.00000 346 9.0013 0.00000 347 9.0876 0.00000 348 9.1396 0.00000 349 9.1432 0.00000 350 9.1807 0.00000 351 9.2042 0.00000 352 9.2122 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0879 2.00000 2 -28.0879 2.00000 3 -27.8055 2.00000 4 -27.8055 2.00000 5 -27.5895 2.00000 6 -27.5895 2.00000 7 -27.5831 2.00000 8 -27.5830 2.00000 9 -23.4301 2.00000 10 -23.4239 2.00000 11 -23.3672 2.00000 12 -23.3606 2.00000 13 -23.1480 2.00000 14 -23.1376 2.00000 15 -23.0789 2.00000 16 -23.0744 2.00000 17 -20.2302 2.00000 18 -20.2132 2.00000 19 -19.7987 2.00000 20 -19.7745 2.00000 21 -19.7712 2.00000 22 -19.7665 2.00000 23 -19.7574 2.00000 24 -19.7414 2.00000 25 -19.7350 2.00000 26 -19.7028 2.00000 27 -19.6507 2.00000 28 -19.6500 2.00000 29 -19.6245 2.00000 30 -19.6154 2.00000 31 -19.5411 2.00000 32 -19.5390 2.00000 33 -19.4914 2.00000 34 -19.4718 2.00000 35 -19.4653 2.00000 36 -19.4211 2.00000 37 -19.2610 2.00000 38 -19.2478 2.00000 39 -19.2062 2.00000 40 -19.1931 2.00000 41 -19.1823 2.00000 42 -19.1803 2.00000 43 -19.1552 2.00000 44 -19.1525 2.00000 45 -19.1344 2.00000 46 -19.1159 2.00000 47 -19.0846 2.00000 48 -19.0540 2.00000 49 -19.0168 2.00000 50 -19.0144 2.00000 51 -19.0077 2.00000 52 -18.9578 2.00000 53 -18.9343 2.00000 54 -18.9193 2.00000 55 -18.9133 2.00000 56 -18.8861 2.00000 57 -18.8682 2.00000 58 -18.8662 2.00000 59 -18.8423 2.00000 60 -18.8210 2.00000 61 -18.7806 2.00000 62 -18.7578 2.00000 63 -13.4766 2.00000 64 -13.4753 2.00000 65 -13.0597 2.00000 66 -13.0580 2.00000 67 -12.9353 2.00000 68 -12.9341 2.00000 69 -12.8053 2.00000 70 -12.8020 2.00000 71 -11.6125 2.00000 72 -11.6117 2.00000 73 -11.5837 2.00000 74 -11.5834 2.00000 75 -11.5599 2.00000 76 -11.5595 2.00000 77 -11.3467 2.00000 78 -11.3464 2.00000 79 -11.3018 2.00000 80 -11.3006 2.00000 81 -11.2900 2.00000 82 -11.2897 2.00000 83 -11.1759 2.00000 84 -11.1668 2.00000 85 -11.1376 2.00000 86 -11.1320 2.00000 87 -11.1076 2.00000 88 -11.1042 2.00000 89 -11.0872 2.00000 90 -11.0838 2.00000 91 -11.0828 2.00000 92 -11.0825 2.00000 93 -11.0694 2.00000 94 -11.0694 2.00000 95 -9.4949 2.00000 96 -9.3020 2.00000 97 -9.2666 2.00000 98 -9.1207 2.00000 99 -9.1169 2.00000 100 -8.8933 2.00000 101 -8.8820 2.00000 102 -8.6256 2.00000 103 -8.1266 2.00000 104 -8.0746 2.00000 105 -7.7585 2.00000 106 -7.7421 2.00000 107 -7.6853 2.00000 108 -7.6604 2.00000 109 -7.6431 2.00000 110 -7.6192 2.00000 111 -7.5994 2.00000 112 -7.5295 2.00000 113 -7.4915 2.00000 114 -7.4759 2.00000 115 -7.4718 2.00000 116 -7.4583 2.00000 117 -7.4540 2.00000 118 -7.3771 2.00000 119 -7.3700 2.00000 120 -7.3670 2.00000 121 -7.2242 2.00000 122 -7.1857 2.00000 123 -7.1478 2.00000 124 -7.0642 2.00000 125 -7.0206 2.00000 126 -6.9783 2.00000 127 -6.9391 2.00000 128 -6.8510 2.00000 129 -6.8286 2.00000 130 -6.7505 2.00000 131 -6.6177 2.00000 132 -6.6080 2.00000 133 -6.5939 2.00000 134 -6.5458 2.00000 135 -6.5122 2.00000 136 -6.5066 2.00000 137 -6.4601 2.00000 138 -6.4289 2.00000 139 -6.3562 2.00000 140 -6.2594 2.00000 141 -6.2213 2.00000 142 -6.1844 2.00000 143 -6.1050 2.00000 144 -6.0917 2.00000 145 -5.9878 2.00000 146 -5.9340 2.00000 147 -5.7491 2.00000 148 -5.7304 2.00000 149 -5.3558 2.00000 150 -5.2857 2.00000 151 -5.2583 2.00000 152 -5.2344 2.00000 153 -5.2002 2.00000 154 -5.1622 2.00000 155 -4.9260 2.00000 156 -4.8692 2.00000 157 -4.7702 2.00000 158 -4.7105 2.00000 159 -4.6798 2.00000 160 -4.6042 2.00000 161 -4.4966 2.00000 162 -4.4660 2.00000 163 -4.4105 2.00000 164 -4.3809 2.00000 165 -4.2881 2.00000 166 -4.2790 2.00000 167 -4.0826 2.00000 168 -4.0509 2.00000 169 -3.8039 2.00000 170 -3.6521 2.00000 171 -3.6508 2.00000 172 -3.6271 2.00000 173 -3.5503 2.00000 174 -3.5392 2.00000 175 -3.5153 2.00000 176 -3.5068 2.00000 177 -3.4741 2.00000 178 -3.4250 2.00000 179 -3.4238 2.00000 180 -3.4134 2.00000 181 -3.3722 2.00000 182 -3.3042 2.00000 183 -3.2702 2.00000 184 -3.2634 2.00000 185 -3.2185 2.00000 186 -3.2074 2.00000 187 -3.1581 2.00000 188 -3.1491 2.00000 189 -3.1441 2.00000 190 -3.0874 2.00000 191 -3.0291 2.00000 192 -3.0289 2.00000 193 -2.9704 2.00000 194 -2.9514 2.00000 195 -2.9157 2.00000 196 -2.9034 2.00000 197 -2.8866 2.00000 198 -2.8509 2.00000 199 -2.7710 2.00000 200 -2.7454 2.00000 201 -2.7290 2.00000 202 -2.6746 2.00000 203 -2.6043 2.00000 204 -2.5946 2.00000 205 -2.5879 2.00000 206 -2.5749 2.00000 207 -2.5469 2.00000 208 -2.4859 2.00000 209 -2.4191 2.00000 210 -2.4063 2.00000 211 -2.3811 2.00000 212 -2.2881 2.00000 213 -2.2696 2.00000 214 -2.2503 2.00000 215 -2.1586 2.00000 216 -2.0918 2.00000 217 -2.0569 2.00000 218 -2.0504 2.00000 219 -2.0385 2.00000 220 -1.9587 2.00000 221 -1.8793 2.00000 222 -1.8587 2.00000 223 -1.8232 2.00000 224 -1.7928 2.00000 225 -1.7920 2.00000 226 -1.7649 2.00000 227 -1.7550 2.00000 228 -1.7289 2.00000 229 -1.6674 2.00000 230 -1.6596 2.00000 231 -1.6292 2.00000 232 -1.5551 2.00000 233 -1.5510 2.00000 234 -1.5260 2.00000 235 -1.5017 2.00000 236 -1.4605 2.00000 237 -1.3636 2.00000 238 -1.3404 2.00000 239 -1.3247 2.00000 240 -1.3069 2.00000 241 -1.3051 2.00000 242 -1.2379 2.00000 243 -1.2339 2.00000 244 -1.2313 2.00000 245 -1.2188 2.00000 246 -1.1727 2.00000 247 -1.1611 2.00000 248 -1.1331 2.00000 249 -1.1136 2.00000 250 -1.0715 2.00000 251 -1.0561 2.00000 252 -1.0490 2.00000 253 -1.0126 2.00000 254 -1.0103 2.00000 255 -0.9926 2.00000 256 -0.9786 2.00000 257 -0.9635 2.00000 258 -0.9433 2.00000 259 -0.9042 2.00000 260 -0.8975 2.00000 261 -0.8952 2.00000 262 -0.8683 2.00000 263 -0.8622 2.00000 264 -0.8596 2.00000 265 -0.8276 2.00000 266 -0.8250 2.00000 267 -0.8073 2.00000 268 -0.7990 2.00000 269 -0.7674 2.00000 270 -0.7449 2.00000 271 -0.7375 2.00000 272 -0.7272 2.00000 273 -0.6955 2.00000 274 -0.6653 2.00000 275 -0.6123 2.00000 276 -0.5822 2.00000 277 -0.5554 2.00000 278 -0.5240 2.00000 279 -0.4315 2.00000 280 -0.4154 2.00000 281 5.1152 0.00000 282 5.3405 0.00000 283 5.4732 0.00000 284 6.0809 0.00000 285 6.4131 0.00000 286 6.5866 0.00000 287 6.7546 0.00000 288 6.8693 0.00000 289 6.9073 0.00000 290 6.9404 0.00000 291 7.0737 0.00000 292 7.1218 0.00000 293 7.2856 0.00000 294 7.2928 0.00000 295 7.3199 0.00000 296 7.3464 0.00000 297 7.3521 0.00000 298 7.4561 0.00000 299 7.4745 0.00000 300 7.4799 0.00000 301 7.5227 0.00000 302 7.6477 0.00000 303 7.6874 0.00000 304 7.7271 0.00000 305 7.7781 0.00000 306 7.8199 0.00000 307 7.8206 0.00000 308 7.8821 0.00000 309 7.9176 0.00000 310 7.9290 0.00000 311 7.9667 0.00000 312 7.9856 0.00000 313 7.9912 0.00000 314 8.0100 0.00000 315 8.0749 0.00000 316 8.1073 0.00000 317 8.1596 0.00000 318 8.2128 0.00000 319 8.2134 0.00000 320 8.2531 0.00000 321 8.2741 0.00000 322 8.2903 0.00000 323 8.3422 0.00000 324 8.3951 0.00000 325 8.4058 0.00000 326 8.4131 0.00000 327 8.4492 0.00000 328 8.5213 0.00000 329 8.5524 0.00000 330 8.5524 0.00000 331 8.6080 0.00000 332 8.6113 0.00000 333 8.6127 0.00000 334 8.6720 0.00000 335 8.7070 0.00000 336 8.7154 0.00000 337 8.7803 0.00000 338 8.7917 0.00000 339 8.8096 0.00000 340 8.8221 0.00000 341 8.8331 0.00000 342 8.8412 0.00000 343 8.9268 0.00000 344 8.9405 0.00000 345 8.9891 0.00000 346 8.9911 0.00000 347 9.0267 0.00000 348 9.1793 0.00000 349 9.1896 0.00000 350 9.2004 0.00000 351 9.2077 0.00000 352 9.2182 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0879 2.00000 2 -28.0879 2.00000 3 -27.8055 2.00000 4 -27.8055 2.00000 5 -27.5895 2.00000 6 -27.5894 2.00000 7 -27.5831 2.00000 8 -27.5830 2.00000 9 -23.4314 2.00000 10 -23.4219 2.00000 11 -23.3652 2.00000 12 -23.3622 2.00000 13 -23.1473 2.00000 14 -23.1388 2.00000 15 -23.0800 2.00000 16 -23.0734 2.00000 17 -20.2219 2.00000 18 -20.2218 2.00000 19 -19.8146 2.00000 20 -19.7889 2.00000 21 -19.7737 2.00000 22 -19.7473 2.00000 23 -19.7450 2.00000 24 -19.7433 2.00000 25 -19.7348 2.00000 26 -19.6942 2.00000 27 -19.6486 2.00000 28 -19.6471 2.00000 29 -19.6221 2.00000 30 -19.6183 2.00000 31 -19.5414 2.00000 32 -19.5375 2.00000 33 -19.4985 2.00000 34 -19.4806 2.00000 35 -19.4685 2.00000 36 -19.4075 2.00000 37 -19.2687 2.00000 38 -19.2381 2.00000 39 -19.1965 2.00000 40 -19.1928 2.00000 41 -19.1888 2.00000 42 -19.1787 2.00000 43 -19.1564 2.00000 44 -19.1464 2.00000 45 -19.1455 2.00000 46 -19.0980 2.00000 47 -19.0752 2.00000 48 -19.0576 2.00000 49 -19.0522 2.00000 50 -19.0069 2.00000 51 -19.0014 2.00000 52 -18.9574 2.00000 53 -18.9343 2.00000 54 -18.9192 2.00000 55 -18.9156 2.00000 56 -18.8881 2.00000 57 -18.8693 2.00000 58 -18.8680 2.00000 59 -18.8425 2.00000 60 -18.8194 2.00000 61 -18.7797 2.00000 62 -18.7580 2.00000 63 -13.4800 2.00000 64 -13.4790 2.00000 65 -13.0531 2.00000 66 -13.0522 2.00000 67 -12.9360 2.00000 68 -12.9333 2.00000 69 -12.8056 2.00000 70 -12.8013 2.00000 71 -11.6130 2.00000 72 -11.6121 2.00000 73 -11.5845 2.00000 74 -11.5831 2.00000 75 -11.5629 2.00000 76 -11.5623 2.00000 77 -11.3470 2.00000 78 -11.3467 2.00000 79 -11.3029 2.00000 80 -11.2993 2.00000 81 -11.2902 2.00000 82 -11.2889 2.00000 83 -11.1769 2.00000 84 -11.1683 2.00000 85 -11.1380 2.00000 86 -11.1304 2.00000 87 -11.1075 2.00000 88 -11.1043 2.00000 89 -11.0858 2.00000 90 -11.0846 2.00000 91 -11.0835 2.00000 92 -11.0826 2.00000 93 -11.0696 2.00000 94 -11.0682 2.00000 95 -9.4326 2.00000 96 -9.2374 2.00000 97 -9.2347 2.00000 98 -9.1997 2.00000 99 -9.0444 2.00000 100 -8.9443 2.00000 101 -8.9264 2.00000 102 -8.7398 2.00000 103 -8.1107 2.00000 104 -8.0904 2.00000 105 -7.8093 2.00000 106 -7.7460 2.00000 107 -7.6581 2.00000 108 -7.6543 2.00000 109 -7.6253 2.00000 110 -7.6185 2.00000 111 -7.5644 2.00000 112 -7.5636 2.00000 113 -7.5360 2.00000 114 -7.4835 2.00000 115 -7.4794 2.00000 116 -7.4659 2.00000 117 -7.4595 2.00000 118 -7.4050 2.00000 119 -7.3907 2.00000 120 -7.2852 2.00000 121 -7.2241 2.00000 122 -7.1994 2.00000 123 -7.1430 2.00000 124 -7.0950 2.00000 125 -6.9924 2.00000 126 -6.8953 2.00000 127 -6.8914 2.00000 128 -6.8851 2.00000 129 -6.7427 2.00000 130 -6.7135 2.00000 131 -6.6992 2.00000 132 -6.6388 2.00000 133 -6.5698 2.00000 134 -6.5681 2.00000 135 -6.5546 2.00000 136 -6.4932 2.00000 137 -6.3745 2.00000 138 -6.3451 2.00000 139 -6.3350 2.00000 140 -6.2952 2.00000 141 -6.2912 2.00000 142 -6.1714 2.00000 143 -6.1519 2.00000 144 -6.1314 2.00000 145 -5.9587 2.00000 146 -5.9562 2.00000 147 -5.7553 2.00000 148 -5.7078 2.00000 149 -5.3623 2.00000 150 -5.2737 2.00000 151 -5.2726 2.00000 152 -5.2175 2.00000 153 -5.1715 2.00000 154 -5.1316 2.00000 155 -4.9679 2.00000 156 -4.8733 2.00000 157 -4.8154 2.00000 158 -4.6827 2.00000 159 -4.6112 2.00000 160 -4.6082 2.00000 161 -4.5485 2.00000 162 -4.4457 2.00000 163 -4.4219 2.00000 164 -4.3755 2.00000 165 -4.2605 2.00000 166 -4.2173 2.00000 167 -4.1595 2.00000 168 -4.1333 2.00000 169 -3.7670 2.00000 170 -3.7432 2.00000 171 -3.7080 2.00000 172 -3.6079 2.00000 173 -3.5590 2.00000 174 -3.5493 2.00000 175 -3.4774 2.00000 176 -3.4411 2.00000 177 -3.4378 2.00000 178 -3.4056 2.00000 179 -3.3846 2.00000 180 -3.3785 2.00000 181 -3.3001 2.00000 182 -3.2801 2.00000 183 -3.2441 2.00000 184 -3.2192 2.00000 185 -3.1930 2.00000 186 -3.1804 2.00000 187 -3.1622 2.00000 188 -3.1278 2.00000 189 -3.0908 2.00000 190 -3.0892 2.00000 191 -3.0866 2.00000 192 -3.0251 2.00000 193 -2.9851 2.00000 194 -2.9703 2.00000 195 -2.9608 2.00000 196 -2.8692 2.00000 197 -2.8639 2.00000 198 -2.8636 2.00000 199 -2.8258 2.00000 200 -2.8098 2.00000 201 -2.7437 2.00000 202 -2.6763 2.00000 203 -2.6605 2.00000 204 -2.6414 2.00000 205 -2.6401 2.00000 206 -2.6023 2.00000 207 -2.5670 2.00000 208 -2.5511 2.00000 209 -2.4020 2.00000 210 -2.3852 2.00000 211 -2.3252 2.00000 212 -2.2924 2.00000 213 -2.2645 2.00000 214 -2.2502 2.00000 215 -2.2178 2.00000 216 -2.1273 2.00000 217 -2.1062 2.00000 218 -2.0284 2.00000 219 -1.9681 2.00000 220 -1.9025 2.00000 221 -1.8828 2.00000 222 -1.8128 2.00000 223 -1.8106 2.00000 224 -1.7926 2.00000 225 -1.7721 2.00000 226 -1.7649 2.00000 227 -1.7008 2.00000 228 -1.6644 2.00000 229 -1.6512 2.00000 230 -1.6391 2.00000 231 -1.6253 2.00000 232 -1.6191 2.00000 233 -1.5745 2.00000 234 -1.5727 2.00000 235 -1.5209 2.00000 236 -1.4904 2.00000 237 -1.3584 2.00000 238 -1.3401 2.00000 239 -1.3156 2.00000 240 -1.2913 2.00000 241 -1.2687 2.00000 242 -1.2540 2.00000 243 -1.2333 2.00000 244 -1.2202 2.00000 245 -1.2102 2.00000 246 -1.1699 2.00000 247 -1.1327 2.00000 248 -1.1269 2.00000 249 -1.1209 2.00000 250 -1.1135 2.00000 251 -1.0876 2.00000 252 -1.0245 2.00000 253 -0.9988 2.00000 254 -0.9896 2.00000 255 -0.9894 2.00000 256 -0.9730 2.00000 257 -0.9592 2.00000 258 -0.9408 2.00000 259 -0.9283 2.00000 260 -0.9133 2.00000 261 -0.9120 2.00000 262 -0.8910 2.00000 263 -0.8794 2.00000 264 -0.8644 2.00000 265 -0.8529 2.00000 266 -0.8319 2.00000 267 -0.8243 2.00000 268 -0.8001 2.00000 269 -0.7936 2.00000 270 -0.7829 2.00000 271 -0.7817 2.00000 272 -0.6957 2.00000 273 -0.6798 2.00000 274 -0.6580 2.00000 275 -0.5857 2.00000 276 -0.5672 2.00000 277 -0.5632 2.00000 278 -0.5512 2.00000 279 -0.4388 2.00000 280 -0.3995 2.00000 281 5.1686 0.00000 282 5.4313 0.00000 283 6.1298 0.00000 284 6.1821 0.00000 285 6.2077 0.00000 286 6.4088 0.00000 287 6.7525 0.00000 288 6.7762 0.00000 289 6.8443 0.00000 290 6.8542 0.00000 291 6.9141 0.00000 292 7.0331 0.00000 293 7.0697 0.00000 294 7.1257 0.00000 295 7.1436 0.00000 296 7.2555 0.00000 297 7.3514 0.00000 298 7.3615 0.00000 299 7.4084 0.00000 300 7.5644 0.00000 301 7.6028 0.00000 302 7.6370 0.00000 303 7.6805 0.00000 304 7.7188 0.00000 305 7.7235 0.00000 306 7.7436 0.00000 307 7.7900 0.00000 308 7.8056 0.00000 309 7.9530 0.00000 310 7.9583 0.00000 311 7.9697 0.00000 312 8.0112 0.00000 313 8.0349 0.00000 314 8.0602 0.00000 315 8.0764 0.00000 316 8.1166 0.00000 317 8.1862 0.00000 318 8.2168 0.00000 319 8.2258 0.00000 320 8.2425 0.00000 321 8.2616 0.00000 322 8.3069 0.00000 323 8.3997 0.00000 324 8.4288 0.00000 325 8.4673 0.00000 326 8.4703 0.00000 327 8.5489 0.00000 328 8.5671 0.00000 329 8.5894 0.00000 330 8.6433 0.00000 331 8.6478 0.00000 332 8.7158 0.00000 333 8.7368 0.00000 334 8.7869 0.00000 335 8.8152 0.00000 336 8.8189 0.00000 337 8.8380 0.00000 338 8.8505 0.00000 339 8.8787 0.00000 340 8.8825 0.00000 341 8.8916 0.00000 342 8.9045 0.00000 343 8.9180 0.00000 344 8.9685 0.00000 345 8.9784 0.00000 346 9.0717 0.00000 347 9.0741 0.00000 348 9.0786 0.00000 349 9.0931 0.00000 350 9.1155 0.00000 351 9.1733 0.00000 352 9.2013 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0879 2.00000 2 -28.0879 2.00000 3 -27.8055 2.00000 4 -27.8055 2.00000 5 -27.5895 2.00000 6 -27.5895 2.00000 7 -27.5831 2.00000 8 -27.5831 2.00000 9 -23.4306 2.00000 10 -23.4228 2.00000 11 -23.3662 2.00000 12 -23.3613 2.00000 13 -23.1478 2.00000 14 -23.1384 2.00000 15 -23.0796 2.00000 16 -23.0740 2.00000 17 -20.2220 2.00000 18 -20.2220 2.00000 19 -19.8179 2.00000 20 -19.7788 2.00000 21 -19.7732 2.00000 22 -19.7533 2.00000 23 -19.7486 2.00000 24 -19.7424 2.00000 25 -19.7355 2.00000 26 -19.6918 2.00000 27 -19.6487 2.00000 28 -19.6478 2.00000 29 -19.6214 2.00000 30 -19.6202 2.00000 31 -19.5401 2.00000 32 -19.5395 2.00000 33 -19.4982 2.00000 34 -19.4797 2.00000 35 -19.4685 2.00000 36 -19.4083 2.00000 37 -19.2633 2.00000 38 -19.2440 2.00000 39 -19.1986 2.00000 40 -19.1919 2.00000 41 -19.1877 2.00000 42 -19.1792 2.00000 43 -19.1561 2.00000 44 -19.1495 2.00000 45 -19.1412 2.00000 46 -19.0995 2.00000 47 -19.0802 2.00000 48 -19.0518 2.00000 49 -19.0368 2.00000 50 -19.0305 2.00000 51 -18.9941 2.00000 52 -18.9568 2.00000 53 -18.9345 2.00000 54 -18.9197 2.00000 55 -18.9152 2.00000 56 -18.8882 2.00000 57 -18.8685 2.00000 58 -18.8681 2.00000 59 -18.8423 2.00000 60 -18.8201 2.00000 61 -18.7800 2.00000 62 -18.7579 2.00000 63 -13.4795 2.00000 64 -13.4794 2.00000 65 -13.0529 2.00000 66 -13.0525 2.00000 67 -12.9349 2.00000 68 -12.9344 2.00000 69 -12.8034 2.00000 70 -12.8033 2.00000 71 -11.6128 2.00000 72 -11.6124 2.00000 73 -11.5842 2.00000 74 -11.5834 2.00000 75 -11.5627 2.00000 76 -11.5625 2.00000 77 -11.3469 2.00000 78 -11.3468 2.00000 79 -11.3018 2.00000 80 -11.3008 2.00000 81 -11.2899 2.00000 82 -11.2892 2.00000 83 -11.1731 2.00000 84 -11.1728 2.00000 85 -11.1340 2.00000 86 -11.1340 2.00000 87 -11.1059 2.00000 88 -11.1058 2.00000 89 -11.0854 2.00000 90 -11.0850 2.00000 91 -11.0832 2.00000 92 -11.0830 2.00000 93 -11.0689 2.00000 94 -11.0688 2.00000 95 -9.4342 2.00000 96 -9.2362 2.00000 97 -9.2259 2.00000 98 -9.1973 2.00000 99 -9.0490 2.00000 100 -8.9526 2.00000 101 -8.9296 2.00000 102 -8.7341 2.00000 103 -8.1106 2.00000 104 -8.0906 2.00000 105 -7.8166 2.00000 106 -7.7273 2.00000 107 -7.6668 2.00000 108 -7.6457 2.00000 109 -7.6270 2.00000 110 -7.6188 2.00000 111 -7.6080 2.00000 112 -7.5667 2.00000 113 -7.5215 2.00000 114 -7.4897 2.00000 115 -7.4765 2.00000 116 -7.4489 2.00000 117 -7.4418 2.00000 118 -7.4184 2.00000 119 -7.3645 2.00000 120 -7.2890 2.00000 121 -7.2200 2.00000 122 -7.1967 2.00000 123 -7.1604 2.00000 124 -7.1044 2.00000 125 -7.0059 2.00000 126 -6.9003 2.00000 127 -6.8780 2.00000 128 -6.8778 2.00000 129 -6.7460 2.00000 130 -6.7143 2.00000 131 -6.7038 2.00000 132 -6.6459 2.00000 133 -6.5679 2.00000 134 -6.5522 2.00000 135 -6.5481 2.00000 136 -6.5192 2.00000 137 -6.3626 2.00000 138 -6.3514 2.00000 139 -6.3136 2.00000 140 -6.3071 2.00000 141 -6.2852 2.00000 142 -6.1573 2.00000 143 -6.1570 2.00000 144 -6.1479 2.00000 145 -5.9693 2.00000 146 -5.9424 2.00000 147 -5.7458 2.00000 148 -5.7197 2.00000 149 -5.3319 2.00000 150 -5.2873 2.00000 151 -5.2734 2.00000 152 -5.2121 2.00000 153 -5.1715 2.00000 154 -5.1627 2.00000 155 -4.9257 2.00000 156 -4.9251 2.00000 157 -4.7649 2.00000 158 -4.7226 2.00000 159 -4.6227 2.00000 160 -4.6062 2.00000 161 -4.4966 2.00000 162 -4.4539 2.00000 163 -4.4242 2.00000 164 -4.4034 2.00000 165 -4.2565 2.00000 166 -4.2262 2.00000 167 -4.1721 2.00000 168 -4.1258 2.00000 169 -3.7667 2.00000 170 -3.7476 2.00000 171 -3.6979 2.00000 172 -3.6055 2.00000 173 -3.5713 2.00000 174 -3.5374 2.00000 175 -3.4940 2.00000 176 -3.4303 2.00000 177 -3.4206 2.00000 178 -3.4167 2.00000 179 -3.3916 2.00000 180 -3.3753 2.00000 181 -3.3257 2.00000 182 -3.2525 2.00000 183 -3.2398 2.00000 184 -3.2024 2.00000 185 -3.1957 2.00000 186 -3.1863 2.00000 187 -3.1477 2.00000 188 -3.1427 2.00000 189 -3.1236 2.00000 190 -3.0794 2.00000 191 -3.0570 2.00000 192 -3.0490 2.00000 193 -2.9836 2.00000 194 -2.9278 2.00000 195 -2.9264 2.00000 196 -2.9042 2.00000 197 -2.8555 2.00000 198 -2.8455 2.00000 199 -2.8137 2.00000 200 -2.8109 2.00000 201 -2.7550 2.00000 202 -2.7399 2.00000 203 -2.6536 2.00000 204 -2.6501 2.00000 205 -2.6232 2.00000 206 -2.6055 2.00000 207 -2.5742 2.00000 208 -2.5560 2.00000 209 -2.3860 2.00000 210 -2.3613 2.00000 211 -2.3210 2.00000 212 -2.3181 2.00000 213 -2.2516 2.00000 214 -2.2409 2.00000 215 -2.2361 2.00000 216 -2.1164 2.00000 217 -2.1084 2.00000 218 -2.0440 2.00000 219 -1.9789 2.00000 220 -1.9185 2.00000 221 -1.8670 2.00000 222 -1.8161 2.00000 223 -1.8028 2.00000 224 -1.7952 2.00000 225 -1.7854 2.00000 226 -1.7803 2.00000 227 -1.7146 2.00000 228 -1.6569 2.00000 229 -1.6456 2.00000 230 -1.6388 2.00000 231 -1.6264 2.00000 232 -1.6060 2.00000 233 -1.5939 2.00000 234 -1.5514 2.00000 235 -1.4974 2.00000 236 -1.4844 2.00000 237 -1.3635 2.00000 238 -1.3257 2.00000 239 -1.3136 2.00000 240 -1.3015 2.00000 241 -1.2985 2.00000 242 -1.2510 2.00000 243 -1.2413 2.00000 244 -1.2151 2.00000 245 -1.2100 2.00000 246 -1.1665 2.00000 247 -1.1534 2.00000 248 -1.1345 2.00000 249 -1.1192 2.00000 250 -1.0818 2.00000 251 -1.0766 2.00000 252 -1.0353 2.00000 253 -1.0328 2.00000 254 -0.9994 2.00000 255 -0.9778 2.00000 256 -0.9701 2.00000 257 -0.9667 2.00000 258 -0.9273 2.00000 259 -0.9127 2.00000 260 -0.9093 2.00000 261 -0.8790 2.00000 262 -0.8773 2.00000 263 -0.8698 2.00000 264 -0.8592 2.00000 265 -0.8399 2.00000 266 -0.8351 2.00000 267 -0.8269 2.00000 268 -0.8190 2.00000 269 -0.8031 2.00000 270 -0.7948 2.00000 271 -0.7611 2.00000 272 -0.7381 2.00000 273 -0.6754 2.00000 274 -0.6612 2.00000 275 -0.6200 2.00000 276 -0.5706 2.00000 277 -0.5579 2.00000 278 -0.5028 2.00000 279 -0.4367 2.00000 280 -0.4234 2.00000 281 5.3194 0.00000 282 5.7143 0.00000 283 5.7382 0.00000 284 5.7918 0.00000 285 6.3281 0.00000 286 6.4678 0.00000 287 6.6200 0.00000 288 6.6866 0.00000 289 6.8550 0.00000 290 6.8865 0.00000 291 7.0586 0.00000 292 7.1108 0.00000 293 7.1291 0.00000 294 7.1674 0.00000 295 7.1979 0.00000 296 7.3240 0.00000 297 7.3616 0.00000 298 7.4112 0.00000 299 7.4763 0.00000 300 7.5174 0.00000 301 7.5291 0.00000 302 7.6206 0.00000 303 7.6296 0.00000 304 7.7358 0.00000 305 7.7691 0.00000 306 7.8091 0.00000 307 7.8583 0.00000 308 7.8948 0.00000 309 7.9031 0.00000 310 7.9206 0.00000 311 7.9459 0.00000 312 8.0051 0.00000 313 8.0055 0.00000 314 8.0663 0.00000 315 8.0942 0.00000 316 8.1377 0.00000 317 8.1422 0.00000 318 8.1670 0.00000 319 8.1919 0.00000 320 8.2405 0.00000 321 8.3161 0.00000 322 8.3650 0.00000 323 8.3955 0.00000 324 8.4393 0.00000 325 8.4415 0.00000 326 8.4556 0.00000 327 8.4892 0.00000 328 8.5304 0.00000 329 8.5764 0.00000 330 8.5876 0.00000 331 8.6001 0.00000 332 8.6387 0.00000 333 8.6482 0.00000 334 8.7367 0.00000 335 8.7603 0.00000 336 8.7811 0.00000 337 8.7897 0.00000 338 8.8190 0.00000 339 8.8506 0.00000 340 8.8667 0.00000 341 8.9144 0.00000 342 8.9541 0.00000 343 9.0096 0.00000 344 9.0253 0.00000 345 9.0654 0.00000 346 9.0701 0.00000 347 9.0811 0.00000 348 9.1112 0.00000 349 9.1412 0.00000 350 9.2090 0.00000 351 9.2180 0.00000 352 9.2515 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0879 2.00000 2 -28.0879 2.00000 3 -27.8055 2.00000 4 -27.8055 2.00000 5 -27.5895 2.00000 6 -27.5894 2.00000 7 -27.5831 2.00000 8 -27.5830 2.00000 9 -23.4297 2.00000 10 -23.4236 2.00000 11 -23.3671 2.00000 12 -23.3605 2.00000 13 -23.1483 2.00000 14 -23.1378 2.00000 15 -23.0791 2.00000 16 -23.0745 2.00000 17 -20.2221 2.00000 18 -20.2220 2.00000 19 -19.8187 2.00000 20 -19.7762 2.00000 21 -19.7636 2.00000 22 -19.7550 2.00000 23 -19.7481 2.00000 24 -19.7475 2.00000 25 -19.7445 2.00000 26 -19.6867 2.00000 27 -19.6497 2.00000 28 -19.6480 2.00000 29 -19.6225 2.00000 30 -19.6197 2.00000 31 -19.5428 2.00000 32 -19.5375 2.00000 33 -19.4971 2.00000 34 -19.4794 2.00000 35 -19.4688 2.00000 36 -19.4089 2.00000 37 -19.2567 2.00000 38 -19.2481 2.00000 39 -19.2068 2.00000 40 -19.1924 2.00000 41 -19.1823 2.00000 42 -19.1796 2.00000 43 -19.1538 2.00000 44 -19.1533 2.00000 45 -19.1373 2.00000 46 -19.1019 2.00000 47 -19.0838 2.00000 48 -19.0443 2.00000 49 -19.0442 2.00000 50 -19.0153 2.00000 51 -19.0033 2.00000 52 -18.9581 2.00000 53 -18.9348 2.00000 54 -18.9200 2.00000 55 -18.9155 2.00000 56 -18.8883 2.00000 57 -18.8678 2.00000 58 -18.8677 2.00000 59 -18.8415 2.00000 60 -18.8208 2.00000 61 -18.7803 2.00000 62 -18.7578 2.00000 63 -13.4799 2.00000 64 -13.4791 2.00000 65 -13.0527 2.00000 66 -13.0526 2.00000 67 -12.9355 2.00000 68 -12.9337 2.00000 69 -12.8056 2.00000 70 -12.8011 2.00000 71 -11.6128 2.00000 72 -11.6126 2.00000 73 -11.5853 2.00000 74 -11.5823 2.00000 75 -11.5627 2.00000 76 -11.5624 2.00000 77 -11.3470 2.00000 78 -11.3466 2.00000 79 -11.3020 2.00000 80 -11.3005 2.00000 81 -11.2898 2.00000 82 -11.2897 2.00000 83 -11.1775 2.00000 84 -11.1675 2.00000 85 -11.1374 2.00000 86 -11.1317 2.00000 87 -11.1080 2.00000 88 -11.1038 2.00000 89 -11.0861 2.00000 90 -11.0842 2.00000 91 -11.0841 2.00000 92 -11.0822 2.00000 93 -11.0696 2.00000 94 -11.0682 2.00000 95 -9.4353 2.00000 96 -9.2320 2.00000 97 -9.2229 2.00000 98 -9.1891 2.00000 99 -9.0616 2.00000 100 -8.9512 2.00000 101 -8.9373 2.00000 102 -8.7287 2.00000 103 -8.1112 2.00000 104 -8.0914 2.00000 105 -7.8221 2.00000 106 -7.7027 2.00000 107 -7.6741 2.00000 108 -7.6378 2.00000 109 -7.6374 2.00000 110 -7.6299 2.00000 111 -7.5968 2.00000 112 -7.5934 2.00000 113 -7.4996 2.00000 114 -7.4926 2.00000 115 -7.4852 2.00000 116 -7.4423 2.00000 117 -7.4385 2.00000 118 -7.4303 2.00000 119 -7.3340 2.00000 120 -7.2981 2.00000 121 -7.2135 2.00000 122 -7.1899 2.00000 123 -7.1809 2.00000 124 -7.1217 2.00000 125 -6.9939 2.00000 126 -6.8852 2.00000 127 -6.8776 2.00000 128 -6.8767 2.00000 129 -6.7591 2.00000 130 -6.7218 2.00000 131 -6.7093 2.00000 132 -6.6074 2.00000 133 -6.6044 2.00000 134 -6.5934 2.00000 135 -6.5363 2.00000 136 -6.4931 2.00000 137 -6.3532 2.00000 138 -6.3450 2.00000 139 -6.3186 2.00000 140 -6.3049 2.00000 141 -6.2777 2.00000 142 -6.1824 2.00000 143 -6.1540 2.00000 144 -6.1333 2.00000 145 -5.9834 2.00000 146 -5.9257 2.00000 147 -5.7387 2.00000 148 -5.7326 2.00000 149 -5.3296 2.00000 150 -5.2704 2.00000 151 -5.2461 2.00000 152 -5.2122 2.00000 153 -5.2116 2.00000 154 -5.1593 2.00000 155 -4.9528 2.00000 156 -4.9133 2.00000 157 -4.7830 2.00000 158 -4.6777 2.00000 159 -4.6687 2.00000 160 -4.5772 2.00000 161 -4.4728 2.00000 162 -4.4600 2.00000 163 -4.4564 2.00000 164 -4.3997 2.00000 165 -4.2506 2.00000 166 -4.2323 2.00000 167 -4.1744 2.00000 168 -4.1313 2.00000 169 -3.7642 2.00000 170 -3.7438 2.00000 171 -3.7102 2.00000 172 -3.6209 2.00000 173 -3.5626 2.00000 174 -3.5093 2.00000 175 -3.4956 2.00000 176 -3.4228 2.00000 177 -3.4144 2.00000 178 -3.4094 2.00000 179 -3.3900 2.00000 180 -3.3814 2.00000 181 -3.2863 2.00000 182 -3.2821 2.00000 183 -3.2550 2.00000 184 -3.2275 2.00000 185 -3.2223 2.00000 186 -3.1542 2.00000 187 -3.1158 2.00000 188 -3.1061 2.00000 189 -3.1003 2.00000 190 -3.0967 2.00000 191 -3.0713 2.00000 192 -3.0462 2.00000 193 -3.0198 2.00000 194 -2.9636 2.00000 195 -2.9604 2.00000 196 -2.8638 2.00000 197 -2.8620 2.00000 198 -2.8283 2.00000 199 -2.8240 2.00000 200 -2.8006 2.00000 201 -2.7336 2.00000 202 -2.7205 2.00000 203 -2.6646 2.00000 204 -2.6616 2.00000 205 -2.6340 2.00000 206 -2.5773 2.00000 207 -2.5769 2.00000 208 -2.5521 2.00000 209 -2.4257 2.00000 210 -2.3493 2.00000 211 -2.3407 2.00000 212 -2.2930 2.00000 213 -2.2544 2.00000 214 -2.2491 2.00000 215 -2.2186 2.00000 216 -2.1096 2.00000 217 -2.1094 2.00000 218 -2.0576 2.00000 219 -1.9736 2.00000 220 -1.9212 2.00000 221 -1.8846 2.00000 222 -1.8156 2.00000 223 -1.8140 2.00000 224 -1.7969 2.00000 225 -1.7932 2.00000 226 -1.7744 2.00000 227 -1.6993 2.00000 228 -1.6667 2.00000 229 -1.6579 2.00000 230 -1.6319 2.00000 231 -1.6230 2.00000 232 -1.5982 2.00000 233 -1.5922 2.00000 234 -1.5522 2.00000 235 -1.5054 2.00000 236 -1.4604 2.00000 237 -1.3675 2.00000 238 -1.3334 2.00000 239 -1.3281 2.00000 240 -1.3036 2.00000 241 -1.2873 2.00000 242 -1.2694 2.00000 243 -1.2649 2.00000 244 -1.2006 2.00000 245 -1.1989 2.00000 246 -1.1785 2.00000 247 -1.1547 2.00000 248 -1.1342 2.00000 249 -1.1222 2.00000 250 -1.0904 2.00000 251 -1.0458 2.00000 252 -1.0306 2.00000 253 -1.0012 2.00000 254 -0.9934 2.00000 255 -0.9824 2.00000 256 -0.9713 2.00000 257 -0.9371 2.00000 258 -0.9319 2.00000 259 -0.9168 2.00000 260 -0.9094 2.00000 261 -0.9043 2.00000 262 -0.8927 2.00000 263 -0.8667 2.00000 264 -0.8656 2.00000 265 -0.8593 2.00000 266 -0.8294 2.00000 267 -0.8193 2.00000 268 -0.8165 2.00000 269 -0.8045 2.00000 270 -0.7728 2.00000 271 -0.7645 2.00000 272 -0.7327 2.00000 273 -0.6886 2.00000 274 -0.6593 2.00000 275 -0.6211 2.00000 276 -0.5856 2.00000 277 -0.5516 2.00000 278 -0.5186 2.00000 279 -0.4217 2.00000 280 -0.4195 2.00000 281 5.4112 0.00000 282 5.6737 0.00000 283 5.8655 0.00000 284 5.9596 0.00000 285 5.9954 0.00000 286 6.2187 0.00000 287 6.4981 0.00000 288 6.6962 0.00000 289 6.8597 0.00000 290 6.8977 0.00000 291 7.1062 0.00000 292 7.1269 0.00000 293 7.1891 0.00000 294 7.3101 0.00000 295 7.3272 0.00000 296 7.3337 0.00000 297 7.3639 0.00000 298 7.4175 0.00000 299 7.4446 0.00000 300 7.5335 0.00000 301 7.5621 0.00000 302 7.6976 0.00000 303 7.7217 0.00000 304 7.7581 0.00000 305 7.7826 0.00000 306 7.7945 0.00000 307 7.7986 0.00000 308 7.8372 0.00000 309 7.8828 0.00000 310 7.9465 0.00000 311 7.9906 0.00000 312 8.0375 0.00000 313 8.0652 0.00000 314 8.0729 0.00000 315 8.0885 0.00000 316 8.1076 0.00000 317 8.1497 0.00000 318 8.2016 0.00000 319 8.2141 0.00000 320 8.2466 0.00000 321 8.2551 0.00000 322 8.2586 0.00000 323 8.3036 0.00000 324 8.3300 0.00000 325 8.4153 0.00000 326 8.4551 0.00000 327 8.5127 0.00000 328 8.5733 0.00000 329 8.5799 0.00000 330 8.5860 0.00000 331 8.5961 0.00000 332 8.6311 0.00000 333 8.6445 0.00000 334 8.7026 0.00000 335 8.7251 0.00000 336 8.7587 0.00000 337 8.7716 0.00000 338 8.8212 0.00000 339 8.8387 0.00000 340 8.8710 0.00000 341 8.8895 0.00000 342 8.9118 0.00000 343 8.9382 0.00000 344 9.0441 0.00000 345 9.0505 0.00000 346 9.0613 0.00000 347 9.1619 0.00000 348 9.1669 0.00000 349 9.2062 0.00000 350 9.2125 0.00000 351 9.2630 0.00000 352 9.2781 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.129 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.129 -2.146 -0.000 -0.001 -0.003 -0.000 -0.001 -0.002 -0.000 -0.000 -16.751 -0.000 -0.000 -16.505 -0.000 -0.000 -0.000 -0.001 -0.000 -16.755 0.001 -0.000 -16.508 0.001 -0.002 -0.003 -0.000 0.001 -16.755 -0.000 0.001 -16.509 -0.000 -0.000 -16.505 -0.000 -0.000 -16.255 -0.000 -0.000 -0.000 -0.001 -0.000 -16.508 0.001 -0.000 -16.258 0.001 -0.002 -0.002 -0.000 0.001 -16.509 -0.000 0.001 -16.258 -0.000 -0.000 -0.003 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.002 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.012 -0.040 0.000 0.012 0.041 0.000 0.000 0.001 -0.001 0.001 -0.006 0.218 0.000 0.081 0.066 0.000 -0.072 -0.043 0.000 0.000 0.001 -0.001 -0.003 0.000 0.000 3.455 0.000 0.000 -1.414 0.000 0.000 0.039 0.006 0.000 0.000 0.000 -0.012 0.081 0.000 3.219 -0.015 0.000 -1.222 0.024 0.000 0.000 0.036 -0.009 -0.006 -0.040 0.066 0.000 -0.015 3.194 0.000 0.024 -1.197 0.000 0.000 -0.026 -0.014 0.003 0.000 0.000 -1.414 0.000 0.000 1.385 0.000 0.000 -0.030 -0.005 0.000 0.000 0.000 0.012 -0.072 0.000 -1.222 0.024 0.000 1.233 -0.032 0.000 0.000 -0.030 0.012 0.005 0.041 -0.043 0.000 0.024 -1.197 0.000 -0.032 1.210 0.000 0.000 0.020 0.012 0.000 0.000 0.000 0.039 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.005 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.036 -0.026 0.000 -0.030 0.020 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.009 -0.014 0.000 0.012 0.012 0.000 0.000 0.001 0.003 -0.000 0.001 -0.003 0.000 -0.006 0.003 0.000 0.005 0.000 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2984615 Edisp (eV): -12.57934 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1155.79340 1155.79340 1155.79340 Ewald -5386.07187 -8129.72292 -7479.17314 0.00000 0.00000 372.19317 Hartree 5811.01523 3985.62763 4273.70973 0.00001 0.00002 318.38927 E(xc) -2509.37395 -2514.22722 -2511.50454 0.00016 0.00002 0.85182 Local -8701.08790 -4324.44943 -5119.71988 0.00160 -0.00005 -700.34940 n-local -687.24118 -696.28270 -691.04271 -0.01434 0.00017 -2.33587 augment 156.99767 168.81901 158.74878 0.00037 0.00055 1.78799 Kinetic 10172.82224 10368.26963 10227.03383 0.06333 0.00298 9.22316 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.58088 -14.65517 -13.83486 -0.00000 0.00000 0.45553 ------------------------------------------------------------------------------------- Total -0.72725 -0.82776 0.01060 0.00000 0.00000 0.21566 in kB -0.77992 -0.88771 0.01136 0.00000 0.00000 0.23127 external pressure = -0.55 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.98 direct lattice vectors reciprocal lattice vectors 19.711087278 0.000000000 -0.183682811 0.050777741 -0.062424717 0.004815314 9.855543639 8.009647852 -0.091841405 0.000000000 0.124849434 0.000000000 -0.898164954 0.000000000 9.471197510 0.000984775 0.000000000 0.105676657 length of vectors 19.711943107 12.700182439 9.513689219 0.080612726 0.124849434 0.105681245 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.492E-05 0.582E+02 0.130E+03 -.106E-10 -.585E+02 0.984E+00 -.136E-19 0.365E+00 -.369E-02 0.291E-06 -.319E-02 0.131E+03 -.492E-05 -.582E+02 -.130E+03 0.118E-10 0.585E+02 -.984E+00 0.136E-19 -.365E+00 0.369E-02 -.291E-06 0.319E-02 -.141E+03 0.960E-06 0.792E+02 0.141E+03 0.181E-10 -.788E+02 0.619E+00 0.169E-20 -.342E+00 0.404E-02 -.478E-06 -.207E-02 0.141E+03 -.960E-06 -.792E+02 -.141E+03 -.177E-10 0.788E+02 -.619E+00 -.169E-20 0.342E+00 -.404E-02 0.478E-06 0.207E-02 -.317E+02 -.726E+02 -.705E+02 0.312E+02 0.720E+02 0.710E+02 0.545E+00 0.508E+00 -.349E+00 -.340E-02 0.324E-03 0.270E-02 0.317E+02 -.726E+02 0.705E+02 -.312E+02 0.720E+02 -.710E+02 -.545E+00 0.508E+00 0.349E+00 0.340E-02 0.324E-03 -.270E-02 0.317E+02 0.726E+02 0.705E+02 -.312E+02 -.720E+02 -.710E+02 -.545E+00 -.508E+00 0.349E+00 0.340E-02 -.324E-03 -.270E-02 -.317E+02 0.726E+02 -.705E+02 0.312E+02 -.720E+02 0.710E+02 0.545E+00 -.508E+00 -.349E+00 -.340E-02 -.324E-03 0.270E-02 -.731E-12 -.575E-13 -.212E-11 0.260E-12 -.689E-12 0.194E-12 -.181E-24 0.000E+00 -.517E-25 -.153E-12 -.232E-13 -.101E-11 0.378E-13 0.419E-13 0.723E-14 -.336E-12 0.169E-12 -.350E-12 0.142E-24 0.000E+00 0.000E+00 -.351E-12 0.869E-12 0.115E-11 -.237E-13 -.424E-13 -.119E-13 -.421E-12 -.104E-12 0.261E-12 -.162E-24 0.000E+00 0.323E-26 0.445E-12 -.293E-12 -.163E-11 -.542E-12 -.447E-12 0.192E-11 -.226E-11 -.498E-13 -.381E-12 -.582E-25 0.000E+00 0.000E+00 0.142E-12 0.960E-13 -.921E-12 0.377E+01 -.445E+00 0.255E+01 -.369E+01 0.670E+00 -.288E+01 -.672E-01 -.194E+00 0.281E+00 0.288E-03 0.187E-02 -.182E-03 -.377E+01 -.445E+00 -.255E+01 0.369E+01 0.670E+00 0.288E+01 0.672E-01 -.194E+00 -.281E+00 -.288E-03 0.187E-02 0.182E-03 -.377E+01 0.445E+00 -.255E+01 0.369E+01 -.670E+00 0.288E+01 0.672E-01 0.194E+00 -.281E+00 -.288E-03 -.187E-02 0.182E-03 0.377E+01 0.445E+00 0.255E+01 -.369E+01 -.670E+00 -.288E+01 -.672E-01 0.194E+00 0.281E+00 0.288E-03 -.187E-02 -.182E-03 -.509E+02 0.318E+00 -.934E+01 0.500E+02 -.264E+01 0.935E+01 0.100E+01 0.236E+01 -.345E-01 -.575E-02 0.298E-02 -.186E-02 0.509E+02 0.318E+00 0.934E+01 -.500E+02 -.264E+01 -.935E+01 -.100E+01 0.236E+01 0.345E-01 0.575E-02 0.298E-02 0.186E-02 0.509E+02 -.318E+00 0.934E+01 -.500E+02 0.264E+01 -.935E+01 -.100E+01 -.236E+01 0.345E-01 0.575E-02 -.298E-02 0.186E-02 -.509E+02 -.318E+00 -.934E+01 0.500E+02 0.264E+01 0.935E+01 0.100E+01 -.236E+01 -.345E-01 -.575E-02 -.298E-02 -.186E-02 0.555E+02 -.938E+01 0.177E+01 -.580E+02 0.108E+02 -.146E+01 0.246E+01 -.147E+01 -.310E+00 0.594E-03 0.287E-02 -.584E-03 -.555E+02 -.938E+01 -.177E+01 0.580E+02 0.108E+02 0.146E+01 -.246E+01 -.147E+01 0.310E+00 -.595E-03 0.287E-02 0.584E-03 -.555E+02 0.938E+01 -.177E+01 0.580E+02 -.108E+02 0.146E+01 -.246E+01 0.147E+01 0.310E+00 -.594E-03 -.287E-02 0.584E-03 0.555E+02 0.938E+01 0.177E+01 -.580E+02 -.108E+02 -.146E+01 0.246E+01 0.147E+01 -.310E+00 0.595E-03 -.287E-02 -.584E-03 -.863E+01 -.996E-06 -.500E+02 0.828E+01 0.681E-11 0.503E+02 0.321E+00 0.000E+00 -.292E+00 0.189E-02 -.440E-06 -.261E-02 0.863E+01 0.996E-06 0.500E+02 -.828E+01 -.732E-11 -.503E+02 -.321E+00 0.000E+00 0.292E+00 -.189E-02 0.440E-06 0.261E-02 0.132E+02 -.470E-06 0.447E+02 -.134E+02 -.535E-11 -.452E+02 0.147E+00 -.542E-19 0.523E+00 0.392E-02 -.101E-06 0.249E-03 -.132E+02 0.470E-06 -.447E+02 0.134E+02 0.590E-11 0.452E+02 -.147E+00 0.542E-19 -.523E+00 -.392E-02 0.101E-06 -.249E-03 0.210E+02 -.795E+02 0.340E+02 -.212E+02 0.797E+02 -.345E+02 0.310E+00 -.120E+00 0.422E+00 -.207E-02 0.769E-03 0.102E-03 -.210E+02 -.795E+02 -.340E+02 0.212E+02 0.797E+02 0.345E+02 -.310E+00 -.120E+00 -.422E+00 0.207E-02 0.769E-03 -.102E-03 -.210E+02 0.795E+02 -.340E+02 0.212E+02 -.797E+02 0.345E+02 -.310E+00 0.120E+00 -.422E+00 0.207E-02 -.769E-03 -.102E-03 0.210E+02 0.795E+02 0.340E+02 -.212E+02 -.797E+02 -.345E+02 0.310E+00 0.120E+00 0.422E+00 -.207E-02 -.769E-03 0.102E-03 0.212E+02 -.222E+03 0.107E+03 -.322E+02 0.257E+03 -.128E+03 0.110E+02 -.351E+02 0.205E+02 -.256E-02 0.747E-02 -.105E-02 -.212E+02 -.222E+03 -.107E+03 0.322E+02 0.257E+03 0.128E+03 -.110E+02 -.351E+02 -.205E+02 0.256E-02 0.747E-02 0.105E-02 -.212E+02 0.222E+03 -.107E+03 0.322E+02 -.257E+03 0.128E+03 -.110E+02 0.351E+02 -.205E+02 0.256E-02 -.747E-02 0.105E-02 0.212E+02 0.222E+03 0.107E+03 -.322E+02 -.257E+03 -.128E+03 0.110E+02 0.351E+02 0.205E+02 -.256E-02 -.747E-02 -.105E-02 0.123E+02 0.222E+03 0.106E+03 -.209E+02 -.259E+03 -.129E+03 0.858E+01 0.372E+02 0.224E+02 -.198E-02 0.456E-02 0.125E-02 -.123E+02 0.222E+03 -.106E+03 0.209E+02 -.259E+03 0.129E+03 -.858E+01 0.372E+02 -.224E+02 0.198E-02 0.456E-02 -.125E-02 -.123E+02 -.222E+03 -.106E+03 0.209E+02 0.259E+03 0.129E+03 -.858E+01 -.372E+02 -.224E+02 0.198E-02 -.456E-02 -.125E-02 0.123E+02 -.222E+03 0.106E+03 -.209E+02 0.259E+03 -.129E+03 0.858E+01 -.372E+02 0.224E+02 -.198E-02 -.456E-02 0.125E-02 0.351E+02 0.150E+02 -.234E+03 -.486E+02 -.165E+02 0.275E+03 0.136E+02 0.145E+01 -.411E+02 -.313E-02 0.360E-02 -.849E-03 -.351E+02 0.150E+02 0.234E+03 0.486E+02 -.165E+02 -.275E+03 -.136E+02 0.145E+01 0.411E+02 0.313E-02 0.360E-02 0.849E-03 -.351E+02 -.150E+02 0.234E+03 0.486E+02 0.165E+02 -.275E+03 -.136E+02 -.145E+01 0.411E+02 0.313E-02 -.360E-02 0.849E-03 0.351E+02 -.150E+02 -.234E+03 -.486E+02 0.165E+02 0.275E+03 0.136E+02 -.145E+01 -.411E+02 -.313E-02 -.360E-02 -.849E-03 -.953E+01 -.200E+03 0.995E+02 0.109E+01 0.234E+03 -.116E+03 0.855E+01 -.339E+02 0.165E+02 -.726E-03 -.114E-03 -.125E-02 0.953E+01 -.200E+03 -.995E+02 -.109E+01 0.234E+03 0.116E+03 -.855E+01 -.339E+02 -.165E+02 0.726E-03 -.115E-03 0.125E-02 0.953E+01 0.200E+03 -.995E+02 -.109E+01 -.234E+03 0.116E+03 -.855E+01 0.339E+02 -.165E+02 0.726E-03 0.114E-03 0.125E-02 -.953E+01 0.200E+03 0.995E+02 0.109E+01 -.234E+03 -.116E+03 0.855E+01 0.339E+02 0.165E+02 -.726E-03 0.115E-03 -.125E-02 0.331E+01 0.187E+03 0.107E+03 -.123E+02 -.220E+03 -.124E+03 0.905E+01 0.324E+02 0.168E+02 -.320E-03 0.421E-02 -.296E-02 -.331E+01 0.187E+03 -.107E+03 0.123E+02 -.220E+03 0.124E+03 -.905E+01 0.324E+02 -.168E+02 0.320E-03 0.421E-02 0.296E-02 -.331E+01 -.187E+03 -.107E+03 0.123E+02 0.220E+03 0.124E+03 -.905E+01 -.324E+02 -.168E+02 0.320E-03 -.421E-02 0.296E-02 0.331E+01 -.187E+03 0.107E+03 -.123E+02 0.220E+03 -.124E+03 0.905E+01 -.324E+02 0.168E+02 -.320E-03 -.421E-02 -.296E-02 0.218E+02 -.247E+02 -.210E+03 -.339E+02 0.274E+02 0.248E+03 0.121E+02 -.264E+01 -.384E+02 -.390E-02 0.422E-02 -.303E-02 -.218E+02 -.247E+02 0.210E+03 0.339E+02 0.274E+02 -.248E+03 -.121E+02 -.264E+01 0.384E+02 0.390E-02 0.422E-02 0.303E-02 -.218E+02 0.247E+02 0.210E+03 0.339E+02 -.274E+02 -.248E+03 -.121E+02 0.264E+01 0.384E+02 0.390E-02 -.422E-02 0.303E-02 0.218E+02 0.247E+02 -.210E+03 -.339E+02 -.274E+02 0.248E+03 0.121E+02 0.264E+01 -.384E+02 -.390E-02 -.422E-02 -.303E-02 -.243E+03 -.509E+02 -.104E+02 0.284E+03 0.578E+02 0.141E+02 -.403E+02 -.681E+01 -.368E+01 0.186E-03 0.205E-02 0.652E-03 0.243E+03 -.509E+02 0.104E+02 -.284E+03 0.578E+02 -.141E+02 0.403E+02 -.681E+01 0.368E+01 -.187E-03 0.205E-02 -.652E-03 0.243E+03 0.509E+02 0.104E+02 -.284E+03 -.578E+02 -.141E+02 0.403E+02 0.681E+01 0.368E+01 -.186E-03 -.205E-02 -.652E-03 -.243E+03 0.509E+02 -.104E+02 0.284E+03 -.578E+02 0.141E+02 -.403E+02 0.681E+01 -.368E+01 0.187E-03 -.205E-02 0.652E-03 -.280E+03 0.126E+02 0.715E+01 0.327E+03 -.140E+02 -.662E+01 -.471E+02 0.142E+01 -.565E+00 0.311E-03 0.122E-02 -.213E-03 0.280E+03 0.126E+02 -.715E+01 -.327E+03 -.140E+02 0.662E+01 0.471E+02 0.142E+01 0.565E+00 -.311E-03 0.122E-02 0.213E-03 0.280E+03 -.126E+02 -.715E+01 -.327E+03 0.140E+02 0.662E+01 0.471E+02 -.142E+01 0.565E+00 -.311E-03 -.122E-02 0.213E-03 -.280E+03 -.126E+02 0.715E+01 0.327E+03 0.140E+02 -.662E+01 -.471E+02 -.142E+01 -.565E+00 0.311E-03 -.122E-02 -.213E-03 0.863E+01 0.123E-04 -.110E+03 -.355E+02 0.286E-11 0.850E+02 0.269E+02 0.000E+00 0.252E+02 -.419E-02 -.215E-07 -.146E-01 -.863E+01 -.123E-04 0.110E+03 0.355E+02 -.177E-11 -.850E+02 -.269E+02 0.000E+00 -.252E+02 0.419E-02 0.215E-07 0.146E-01 0.171E+01 0.336E-05 -.110E+03 -.542E+01 -.804E-12 0.769E+02 0.368E+01 0.000E+00 0.331E+02 0.190E-02 0.320E-06 -.455E-02 -.171E+01 -.336E-05 0.110E+03 0.542E+01 -.181E-11 -.769E+02 -.368E+01 0.000E+00 -.331E+02 -.190E-02 -.320E-06 0.455E-02 0.236E+02 0.546E+02 -.932E+01 -.282E+02 -.212E+02 0.148E+01 0.461E+01 -.335E+02 0.786E+01 0.368E-04 -.324E-02 -.267E-02 -.236E+02 0.546E+02 0.932E+01 0.282E+02 -.212E+02 -.148E+01 -.461E+01 -.335E+02 -.786E+01 -.371E-04 -.323E-02 0.267E-02 -.236E+02 -.546E+02 0.932E+01 0.282E+02 0.212E+02 -.148E+01 -.461E+01 0.335E+02 -.786E+01 -.368E-04 0.324E-02 0.267E-02 0.236E+02 -.546E+02 -.932E+01 -.282E+02 0.212E+02 0.148E+01 0.461E+01 0.335E+02 0.786E+01 0.371E-04 0.323E-02 -.267E-02 0.196E+02 -.109E+03 0.160E+03 -.543E+02 0.102E+03 -.180E+03 0.347E+02 0.673E+01 0.197E+02 0.124E-02 0.229E-02 -.217E-03 -.196E+02 -.109E+03 -.160E+03 0.543E+02 0.102E+03 0.180E+03 -.347E+02 0.673E+01 -.197E+02 -.125E-02 0.229E-02 0.217E-03 -.196E+02 0.109E+03 -.160E+03 0.543E+02 -.102E+03 0.180E+03 -.347E+02 -.673E+01 -.197E+02 -.124E-02 -.229E-02 0.217E-03 0.196E+02 0.109E+03 0.160E+03 -.543E+02 -.102E+03 -.180E+03 0.347E+02 -.673E+01 0.197E+02 0.125E-02 -.229E-02 -.217E-03 -.102E+02 0.673E+02 0.109E+03 -.130E+02 -.391E+02 -.121E+03 0.231E+02 -.282E+02 0.120E+02 -.211E-02 0.661E-02 -.151E-02 0.102E+02 0.673E+02 -.109E+03 0.130E+02 -.391E+02 0.121E+03 -.231E+02 -.282E+02 -.120E+02 0.211E-02 0.661E-02 0.151E-02 0.102E+02 -.673E+02 -.109E+03 0.130E+02 0.391E+02 0.121E+03 -.231E+02 0.282E+02 -.120E+02 0.211E-02 -.661E-02 0.151E-02 -.102E+02 -.673E+02 0.109E+03 -.130E+02 0.391E+02 -.121E+03 0.231E+02 0.282E+02 0.120E+02 -.211E-02 -.661E-02 -.151E-02 -.238E+02 0.281E+02 -.273E+02 0.443E+02 -.559E+01 0.399E+02 -.205E+02 -.225E+02 -.127E+02 0.166E-02 0.449E-02 -.603E-03 0.238E+02 0.281E+02 0.273E+02 -.443E+02 -.559E+01 -.399E+02 0.205E+02 -.225E+02 0.127E+02 -.166E-02 0.449E-02 0.603E-03 0.238E+02 -.281E+02 0.273E+02 -.443E+02 0.559E+01 -.399E+02 0.205E+02 0.225E+02 0.127E+02 -.166E-02 -.449E-02 0.603E-03 -.238E+02 -.281E+02 -.273E+02 0.443E+02 0.559E+01 0.399E+02 -.205E+02 0.225E+02 -.127E+02 0.166E-02 -.449E-02 -.603E-03 0.363E+02 0.806E-06 -.554E+02 -.630E+02 -.668E-11 0.318E+02 0.266E+02 -.271E-19 0.236E+02 -.347E-02 0.357E-06 0.361E-02 -.363E+02 -.806E-06 0.554E+02 0.630E+02 0.614E-11 -.318E+02 -.266E+02 0.271E-19 -.236E+02 0.347E-02 -.357E-06 -.361E-02 -.743E+02 0.613E-05 -.765E+01 0.820E+02 0.682E-12 0.641E+01 -.767E+01 0.000E+00 0.133E+01 0.692E-03 -.151E-07 -.889E-03 0.743E+02 -.613E-05 0.765E+01 -.820E+02 -.638E-12 -.641E+01 0.767E+01 0.000E+00 -.133E+01 -.692E-03 0.151E-07 0.889E-03 0.287E+00 0.116E-05 -.966E+02 -.736E+00 0.307E-12 0.105E+03 0.356E+00 0.000E+00 -.822E+01 -.138E-03 0.263E-07 0.572E-03 -.287E+00 -.116E-05 0.966E+02 0.736E+00 -.515E-13 -.105E+03 -.356E+00 0.000E+00 0.822E+01 0.138E-03 -.263E-07 -.572E-03 -.517E+02 0.420E-05 -.381E+02 0.583E+02 -.778E-12 0.410E+02 -.662E+01 0.000E+00 -.285E+01 -.727E-03 0.800E-07 -.315E-03 0.517E+02 -.420E-05 0.381E+02 -.583E+02 0.490E-12 -.410E+02 0.662E+01 0.000E+00 0.285E+01 0.727E-03 -.800E-07 0.315E-03 0.485E+02 -.441E-06 -.902E+02 -.538E+02 0.106E-12 0.969E+02 0.517E+01 0.000E+00 -.668E+01 -.543E-03 0.119E-07 0.432E-03 -.485E+02 0.441E-06 0.902E+02 0.538E+02 -.445E-12 -.969E+02 -.517E+01 0.000E+00 0.668E+01 0.543E-03 -.119E-07 -.432E-03 -.355E+02 0.294E+02 -.475E+02 0.399E+02 -.315E+02 0.525E+02 -.437E+01 0.208E+01 -.499E+01 0.517E-03 -.379E-03 0.262E-03 0.355E+02 0.294E+02 0.475E+02 -.399E+02 -.315E+02 -.525E+02 0.437E+01 0.208E+01 0.499E+01 -.517E-03 -.379E-03 -.262E-03 0.355E+02 -.294E+02 0.475E+02 -.399E+02 0.315E+02 -.525E+02 0.437E+01 -.208E+01 0.499E+01 -.517E-03 0.379E-03 -.262E-03 -.355E+02 -.294E+02 -.475E+02 0.399E+02 0.315E+02 0.525E+02 -.437E+01 -.208E+01 -.499E+01 0.517E-03 0.379E-03 0.262E-03 0.413E+02 0.657E+02 0.207E+02 -.456E+02 -.718E+02 -.230E+02 0.431E+01 0.608E+01 0.231E+01 0.560E-03 0.368E-03 0.191E-03 -.413E+02 0.657E+02 -.207E+02 0.456E+02 -.718E+02 0.230E+02 -.431E+01 0.608E+01 -.231E+01 -.560E-03 0.368E-03 -.191E-03 -.413E+02 -.657E+02 -.207E+02 0.456E+02 0.718E+02 0.230E+02 -.431E+01 -.608E+01 -.231E+01 -.560E-03 -.368E-03 -.191E-03 0.413E+02 -.657E+02 0.207E+02 -.456E+02 0.718E+02 -.230E+02 0.431E+01 -.608E+01 0.231E+01 0.560E-03 -.368E-03 0.191E-03 -.640E+02 -.178E+02 0.446E+02 0.711E+02 0.175E+02 -.479E+02 -.710E+01 0.407E+00 0.326E+01 -.618E-03 0.522E-03 0.108E-03 0.640E+02 -.178E+02 -.446E+02 -.711E+02 0.175E+02 0.479E+02 0.710E+01 0.407E+00 -.326E+01 0.618E-03 0.522E-03 -.108E-03 0.640E+02 0.178E+02 -.446E+02 -.711E+02 -.175E+02 0.479E+02 0.710E+01 -.407E+00 -.326E+01 0.618E-03 -.522E-03 -.108E-03 -.640E+02 0.178E+02 0.446E+02 0.711E+02 -.175E+02 -.479E+02 -.710E+01 -.407E+00 0.326E+01 -.618E-03 -.522E-03 0.108E-03 -.158E+02 -.458E+02 -.230E+02 0.168E+02 0.494E+02 0.298E+02 -.101E+01 -.357E+01 -.686E+01 -.147E-04 0.336E-03 -.184E-03 0.158E+02 -.458E+02 0.230E+02 -.168E+02 0.494E+02 -.298E+02 0.101E+01 -.357E+01 0.686E+01 0.147E-04 0.336E-03 0.184E-03 0.158E+02 0.458E+02 0.230E+02 -.168E+02 -.494E+02 -.298E+02 0.101E+01 0.357E+01 0.686E+01 0.147E-04 -.336E-03 0.184E-03 -.158E+02 0.458E+02 -.230E+02 0.168E+02 -.494E+02 0.298E+02 -.101E+01 0.357E+01 -.686E+01 -.147E-04 -.336E-03 -.184E-03 -.629E+02 0.368E+02 0.472E+02 0.695E+02 -.394E+02 -.514E+02 -.659E+01 0.253E+01 0.419E+01 0.262E-03 0.653E-03 0.855E-05 0.629E+02 0.368E+02 -.472E+02 -.695E+02 -.394E+02 0.514E+02 0.659E+01 0.253E+01 -.419E+01 -.262E-03 0.653E-03 -.855E-05 0.629E+02 -.368E+02 -.472E+02 -.695E+02 0.394E+02 0.514E+02 0.659E+01 -.253E+01 -.419E+01 -.262E-03 -.653E-03 -.855E-05 -.629E+02 -.368E+02 0.472E+02 0.695E+02 0.394E+02 -.514E+02 -.659E+01 -.253E+01 0.419E+01 0.262E-03 -.653E-03 0.855E-05 0.431E+01 0.564E+02 -.263E+02 -.577E+01 -.617E+02 0.324E+02 0.156E+01 0.535E+01 -.605E+01 0.104E-03 0.610E-03 0.404E-03 -.431E+01 0.564E+02 0.263E+02 0.577E+01 -.617E+02 -.324E+02 -.156E+01 0.535E+01 0.605E+01 -.104E-03 0.610E-03 -.404E-03 -.431E+01 -.564E+02 0.263E+02 0.577E+01 0.617E+02 -.324E+02 -.156E+01 -.535E+01 0.605E+01 -.104E-03 -.610E-03 -.404E-03 0.431E+01 -.564E+02 -.263E+02 -.577E+01 0.617E+02 0.324E+02 0.156E+01 -.535E+01 -.605E+01 0.104E-03 -.610E-03 0.404E-03 -.611E+01 0.793E+02 -.245E+01 0.701E+01 -.870E+02 0.176E+01 -.936E+00 0.768E+01 0.645E+00 0.415E-03 0.136E-03 -.594E-05 0.611E+01 0.793E+02 0.245E+01 -.701E+01 -.870E+02 -.176E+01 0.936E+00 0.768E+01 -.645E+00 -.415E-03 0.136E-03 0.595E-05 0.611E+01 -.793E+02 0.245E+01 -.701E+01 0.870E+02 -.176E+01 0.936E+00 -.768E+01 -.645E+00 -.415E-03 -.136E-03 0.594E-05 -.611E+01 -.793E+02 -.245E+01 0.701E+01 0.870E+02 0.176E+01 -.936E+00 -.768E+01 0.645E+00 0.415E-03 -.136E-03 -.595E-05 0.441E+02 -.106E+02 0.200E+02 -.509E+02 0.123E+02 -.237E+02 0.673E+01 -.167E+01 0.370E+01 -.285E-03 0.757E-03 -.178E-03 -.441E+02 -.106E+02 -.200E+02 0.509E+02 0.123E+02 0.237E+02 -.673E+01 -.167E+01 -.370E+01 0.285E-03 0.757E-03 0.178E-03 -.441E+02 0.106E+02 -.200E+02 0.509E+02 -.123E+02 0.237E+02 -.673E+01 0.167E+01 -.370E+01 0.285E-03 -.757E-03 0.178E-03 0.441E+02 0.106E+02 0.200E+02 -.509E+02 -.123E+02 -.237E+02 0.673E+01 0.167E+01 0.370E+01 -.285E-03 -.757E-03 -.178E-03 -.580E+02 -.172E-05 0.123E+02 0.650E+02 -.133E-11 -.145E+02 -.703E+01 0.847E-21 0.220E+01 -.636E-03 0.817E-07 0.330E-03 0.580E+02 0.172E-05 -.123E+02 -.650E+02 0.129E-11 0.145E+02 0.703E+01 -.847E-21 -.220E+01 0.636E-03 -.817E-07 -.330E-03 0.165E+02 0.495E-06 -.800E+02 -.171E+02 -.685E-12 0.882E+02 0.701E+00 0.000E+00 -.811E+01 -.634E-03 0.619E-07 0.290E-03 -.165E+02 -.495E-06 0.800E+02 0.171E+02 0.627E-12 -.882E+02 -.701E+00 0.000E+00 0.811E+01 0.634E-03 -.619E-07 -.290E-03 ----------------------------------------------------------------------------------------------- -.909E-10 -.172E-09 0.361E-09 -.188E-12 0.324E-12 0.853E-13 0.276E-13 -.151E-13 0.711E-14 -.540E-11 0.279E-11 -.466E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32125 0.00000 3.86285 0.015172 -0.000000 0.037119 5.49167 0.00000 5.42467 -0.015172 -0.000000 -0.037119 2.90705 0.00000 8.65506 -0.035452 -0.000000 0.021999 15.90587 0.00000 0.63246 0.035452 -0.000000 -0.021999 22.78017 4.95508 7.77244 0.040240 -0.009662 -0.000081 15.74384 4.95508 1.33139 -0.040240 -0.009662 0.000081 5.88830 3.05456 1.42323 -0.040240 0.009662 0.000081 12.92462 3.05456 7.86428 0.040240 0.009662 -0.000081 9.40646 0.00000 4.64376 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.47869 4.00482 4.68968 -0.000000 -0.000000 0.000000 14.33423 4.00482 4.59784 -0.000000 -0.000000 0.000000 19.49193 3.99544 2.18507 0.012203 0.011245 -0.050824 19.03208 3.99544 6.91876 -0.012203 0.011245 0.050824 9.17654 4.01421 7.01060 -0.012203 -0.011245 0.050824 9.63638 4.01421 2.27692 0.012203 -0.011245 -0.050824 21.15706 5.28309 4.69507 0.022528 0.033094 -0.013411 17.36695 5.28309 4.40876 -0.022528 0.033094 0.013411 7.51140 2.72656 4.50060 -0.022528 -0.033094 0.013411 11.30152 2.72656 4.78691 0.022528 -0.033094 -0.013411 16.90169 2.71403 9.16680 -0.010342 -0.022638 -0.007806 21.62232 2.71403 -0.06297 0.010342 -0.022638 0.007806 11.76677 5.29562 0.02887 0.010342 0.022638 0.007806 7.04615 5.29562 9.25864 -0.010342 0.022638 -0.007806 3.90824 0.00000 2.46722 -0.034852 -0.000000 -0.016803 14.90468 0.00000 6.82030 0.034852 -0.000000 0.016803 2.12644 0.00000 5.52124 -0.003251 -0.000000 0.015196 16.68649 0.00000 3.76628 0.003251 -0.000000 -0.015196 23.20796 6.21958 1.09307 0.002755 0.005178 0.005393 15.31605 6.21958 8.01076 -0.002755 0.005178 -0.005393 5.46051 1.79007 8.10260 -0.002755 -0.005178 -0.005393 13.35242 1.79007 1.18491 0.002755 -0.005178 0.005393 20.24524 3.81017 8.53324 0.002682 0.035890 -0.052883 18.27877 3.81017 0.57059 -0.002682 0.035890 0.052883 8.42323 4.19948 0.66243 -0.002682 -0.035890 0.052883 10.38970 4.19948 8.62508 0.002682 -0.035890 -0.052883 20.75660 4.17384 3.81149 -0.004421 0.050524 0.051482 17.76741 4.17384 5.29234 0.004421 0.050524 -0.051482 7.91186 3.83580 5.38418 0.004421 -0.050524 -0.051482 10.90106 3.83580 3.90333 -0.004421 -0.050524 0.051482 20.58905 5.09789 6.04777 0.004916 -0.007122 -0.091007 17.93496 5.09789 3.05606 -0.004916 -0.007122 0.091007 8.07941 2.91176 3.14790 -0.004916 0.007122 0.091007 10.73351 2.91176 6.13961 0.004916 0.007122 -0.091007 20.70085 6.59395 4.10710 0.055097 -0.104152 0.058730 17.82316 6.59395 4.99674 -0.055097 -0.104152 -0.058730 7.96761 1.41570 5.08858 -0.055097 0.104152 -0.058730 10.84531 1.41570 4.19894 0.055097 0.104152 0.058730 20.21210 1.39775 8.88379 -0.009940 0.009540 0.017637 18.31191 1.39775 0.22005 0.009940 0.009540 -0.017637 8.45636 6.61190 0.31189 0.009940 -0.009540 -0.017637 10.35656 6.61190 8.97563 -0.009940 -0.009540 0.017637 21.09836 2.93504 1.32026 0.012488 0.000374 0.000820 17.42565 2.93504 7.78357 -0.012488 0.000374 -0.000820 7.57011 5.07461 7.87541 -0.012488 -0.000374 -0.000820 11.24281 5.07461 1.41211 0.012488 -0.000374 0.000820 22.64497 5.36763 4.78929 -0.044127 0.043892 0.026030 15.87904 5.36763 4.31454 0.044127 0.043892 -0.026030 6.02349 2.64202 4.40639 0.044127 -0.043892 -0.026030 12.78943 2.64202 4.88113 -0.044127 -0.043892 0.026030 3.38090 2.66750 0.12485 0.030144 -0.002486 -0.011740 15.43202 2.66750 9.16266 -0.030144 -0.002486 0.011740 25.28756 5.34215 9.07082 -0.030144 0.002486 0.011740 13.23645 5.34215 0.03301 0.030144 0.002486 -0.011740 0.80546 0.00000 2.07154 0.065228 -0.000000 0.016546 18.00746 0.00000 7.21597 -0.065228 -0.000000 -0.016546 9.95014 0.00000 6.59480 -0.028077 -0.000000 0.032194 8.86278 0.00000 2.69271 0.028077 -0.000000 -0.032194 3.55628 2.76468 6.08302 -0.004061 -0.019388 -0.012725 15.25665 2.76468 3.20449 0.004061 -0.019388 0.012725 25.11219 5.24496 3.11265 0.004061 0.019388 0.012725 13.41182 5.24496 5.99118 -0.004061 0.019388 -0.012725 20.21798 5.81701 1.49750 -0.035857 -0.009498 -0.006601 18.30603 5.81701 7.60633 0.035857 -0.009498 0.006601 8.45049 2.19264 7.69817 0.035857 0.009498 0.006601 10.36244 2.19264 1.58934 -0.035857 0.009498 -0.006601 19.54808 2.15163 6.12052 -0.016893 0.011355 -0.013173 18.97593 2.15163 2.98331 0.016893 0.011355 0.013173 9.12038 5.85801 3.07515 0.016893 -0.011355 0.013173 9.69254 5.85801 6.21236 -0.016893 -0.011355 -0.013173 3.58204 2.97594 3.17819 -0.029683 0.044160 -0.023140 15.23088 2.97594 6.10933 0.029683 0.044160 0.023140 25.08642 5.03371 6.01749 0.029683 -0.044160 0.023140 13.43759 5.03371 3.08634 -0.029683 -0.044160 -0.023140 12.16458 0.00000 7.91425 -0.033139 -0.000000 0.014144 6.64835 0.00000 1.37326 0.033139 -0.000000 -0.014144 1.78364 0.00000 1.91397 -0.024745 -0.000000 0.033967 17.02928 0.00000 7.37354 0.024745 -0.000000 -0.033967 0.76651 0.00000 3.05040 -0.104155 -0.000000 -0.027020 18.04641 0.00000 6.23712 0.104155 -0.000000 0.027020 10.86472 0.00000 7.00454 0.002809 -0.000000 -0.029941 7.94821 0.00000 2.28297 -0.002809 -0.000000 0.029941 9.35896 0.00000 7.36532 -0.072575 -0.000000 0.025880 9.45396 0.00000 1.92219 0.072575 -0.000000 -0.025880 4.18384 2.43723 6.80060 -0.020542 -0.008955 -0.014999 14.62908 2.43723 2.48692 0.020542 -0.008955 0.014999 24.48462 5.57242 2.39508 0.020542 0.008955 0.014999 14.03939 5.57242 6.70876 -0.020542 0.008955 -0.014999 3.02488 1.98063 5.80195 0.018290 0.010058 0.004477 15.78804 1.98063 3.48556 -0.018290 0.010058 -0.004477 25.64358 6.02901 3.39372 -0.018290 -0.010058 -0.004477 12.88043 6.02901 5.71011 0.018290 -0.010058 0.004477 21.12576 5.76894 1.10841 -0.018102 0.003348 -0.026087 17.39825 5.76894 7.99542 0.018102 0.003348 0.026087 7.54271 2.24070 8.08726 0.018102 -0.003348 0.026087 11.27021 2.24070 1.20025 -0.018102 -0.003348 -0.026087 20.36925 6.26591 2.36636 0.011994 0.011013 -0.041560 18.15476 6.26591 6.73748 -0.011994 0.011013 0.041560 8.29922 1.74374 6.82932 -0.011994 -0.011013 0.041560 10.51371 1.74374 2.45820 0.011994 -0.011013 -0.041560 20.34194 1.83927 5.64066 -0.046911 0.014070 0.012385 18.18207 1.83927 3.46317 0.046911 0.014070 -0.012385 8.32653 6.17038 3.55501 0.046911 -0.014070 -0.012385 10.48639 6.17038 5.73250 -0.046911 -0.014070 0.012385 19.38431 1.50079 6.83388 0.089191 0.067665 0.002197 19.13970 1.50079 2.26995 -0.089191 0.067665 -0.002197 9.28415 6.50886 2.36180 -0.089191 -0.067665 -0.002197 9.52877 6.50886 6.92572 0.089191 -0.067665 0.002197 3.69240 1.99784 3.09022 -0.011257 -0.011416 -0.034277 15.12052 1.99784 6.19730 0.011257 -0.011416 0.034277 24.97607 6.01181 6.10545 0.011257 0.011416 0.034277 13.54794 6.01181 2.99838 -0.011257 0.011416 -0.034277 22.44365 3.17198 2.52570 0.019707 -0.023213 0.001313 16.08036 3.17198 6.57813 -0.019707 -0.023213 -0.001313 6.22482 4.83767 6.66998 -0.019707 0.023213 -0.001313 12.58811 4.83767 2.61754 0.019707 0.023213 0.001313 13.12198 0.00000 7.64457 -0.029897 -0.000000 0.013182 5.69094 0.00000 1.64294 0.029897 -0.000000 -0.013182 12.10523 0.00000 8.89326 0.050335 -0.000000 0.003525 6.70769 0.00000 0.39426 -0.050335 -0.000000 -0.003525 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6575633110 eV energy without entropy= -688.6575633110 energy(sigma->0) = -688.65756331 d Force = 0.8823169E-02[ 0.647E-02, 0.112E-01] d Energy = 0.9342447E-02-0.519E-03 d Force =-0.2337293E+01[-0.232E+01,-0.236E+01] d Ewald = 0.1636779E+01-0.397E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009342 1 .order -0.009285 -0.011854 -0.006715 (g-gl).g = 0.371E-01 g.g = 0.379E-01 gl.gl = 0.534E-01 g(Force) = 0.367E-01 g(Stress)= 0.113E-02 ortho = 0.834E-03 gamma = 0.69483 trial = 0.30839 opt step = 0.66034 (harmonic = 0.71129) maximal distance =0.01944477 next E = -688.661481 (d E = -0.01326) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1101277E-01 (-0.3490658E+00) number of electron 560.0000028 magnetization augmentation part 35.1167772 magnetization free energy = -0.676067210387E+03 energy without entropy= -0.676067210387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.5593871E-02 (-0.8162176E-02) number of electron 560.0000028 magnetization augmentation part 35.1329162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0207 1.0207 free energy = -0.676072804257E+03 energy without entropy= -0.676072804257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.6473586E-03 (-0.1997009E-03) number of electron 560.0000028 magnetization augmentation part 35.1368683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4000 1.0611 1.7389 free energy = -0.676072156899E+03 energy without entropy= -0.676072156899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1043204E-03 (-0.1079110E-03) number of electron 560.0000028 magnetization augmentation part 35.1349687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 2.1953 1.0242 1.0242 free energy = -0.676072052579E+03 energy without entropy= -0.676072052579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1274776E-04 (-0.1718429E-04) number of electron 560.0000028 magnetization augmentation part 35.1340707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 2.3533 1.1236 1.1236 0.8441 free energy = -0.676072065326E+03 energy without entropy= -0.676072065326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4220878E-05 (-0.2952970E-05) number of electron 560.0000028 magnetization augmentation part 35.1340707 magnetization free energy = -0.676072069547E+03 energy without entropy= -0.676072069547E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3682 2 -35.3682 3 -35.0642 4 -35.0642 5 -34.8516 6 -34.8516 7 -34.8516 8 -34.8516 9 -38.8381 10 -39.3455 11 -38.8213 12 -38.8213 13 -38.8064 14 -38.8064 15 -38.8064 16 -38.8064 17 -94.9871 18 -94.9871 19 -94.9871 20 -94.9871 21 -94.7071 22 -94.7071 23 -94.7071 24 -94.7071 25 -93.7918 26 -93.7918 27 -93.5008 28 -93.5008 29 -93.1630 30 -93.1630 31 -93.1630 32 -93.1630 33 -74.2893 34 -74.2893 35 -74.2893 36 -74.2893 37 -74.4446 38 -74.4446 39 -74.4446 40 -74.4446 41 -74.4964 42 -74.4964 43 -74.4964 44 -74.4964 45 -74.6862 46 -74.6862 47 -74.6862 48 -74.6862 49 -74.4357 50 -74.4357 51 -74.4357 52 -74.4357 53 -74.3583 54 -74.3583 55 -74.3583 56 -74.3583 57 -74.5727 58 -74.5727 59 -74.5727 60 -74.5727 61 -74.0303 62 -74.0303 63 -74.0303 64 -74.0303 65 -75.4657 66 -75.4657 67 -74.6513 68 -74.6513 69 -75.0272 70 -75.0272 71 -75.0272 72 -75.0272 73 -74.6056 74 -74.6056 75 -74.6056 76 -74.6056 77 -75.0695 78 -75.0695 79 -75.0695 80 -75.0695 81 -74.9354 82 -74.9354 83 -74.9354 84 -74.9354 85 -74.8920 86 -74.8920 87 -38.7938 88 -38.7938 89 -39.1840 90 -39.1840 91 -37.7644 92 -37.7644 93 -38.7252 94 -38.7252 95 -38.1179 96 -38.1180 97 -38.1179 98 -38.1180 99 -38.6181 100 -38.6181 101 -38.6181 102 -38.6181 103 -38.0465 104 -38.0464 105 -38.0465 106 -38.0464 107 -38.2280 108 -38.2280 109 -38.2280 110 -38.2280 111 -38.7156 112 -38.7157 113 -38.7156 114 -38.7157 115 -38.7407 116 -38.7407 117 -38.7407 118 -38.7407 119 -38.4570 120 -38.4570 121 -38.4570 122 -38.4570 123 -38.1977 124 -38.1977 125 -38.1977 126 -38.1977 127 -38.3538 128 -38.3538 129 -38.5519 130 -38.5519 E-fermi : -0.0715 XC(G=0): -8.6473 alpha+bet : -7.8897 Fermi energy: -0.0715017037 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0906 2.00000 2 -28.0906 2.00000 3 -27.7997 2.00000 4 -27.7997 2.00000 5 -27.5863 2.00000 6 -27.5862 2.00000 7 -27.5798 2.00000 8 -27.5797 2.00000 9 -23.4370 2.00000 10 -23.4273 2.00000 11 -23.3707 2.00000 12 -23.3676 2.00000 13 -23.1470 2.00000 14 -23.1385 2.00000 15 -23.0796 2.00000 16 -23.0730 2.00000 17 -20.1923 2.00000 18 -20.1740 2.00000 19 -19.7971 2.00000 20 -19.7801 2.00000 21 -19.7698 2.00000 22 -19.7578 2.00000 23 -19.7454 2.00000 24 -19.7396 2.00000 25 -19.7250 2.00000 26 -19.6986 2.00000 27 -19.6466 2.00000 28 -19.6425 2.00000 29 -19.6135 2.00000 30 -19.6090 2.00000 31 -19.5358 2.00000 32 -19.5317 2.00000 33 -19.5026 2.00000 34 -19.4809 2.00000 35 -19.4792 2.00000 36 -19.4373 2.00000 37 -19.2736 2.00000 38 -19.2394 2.00000 39 -19.1945 2.00000 40 -19.1926 2.00000 41 -19.1846 2.00000 42 -19.1733 2.00000 43 -19.1496 2.00000 44 -19.1431 2.00000 45 -19.1400 2.00000 46 -19.1195 2.00000 47 -19.0760 2.00000 48 -19.0746 2.00000 49 -19.0349 2.00000 50 -19.0129 2.00000 51 -19.0113 2.00000 52 -18.9575 2.00000 53 -18.9354 2.00000 54 -18.9269 2.00000 55 -18.9097 2.00000 56 -18.8819 2.00000 57 -18.8684 2.00000 58 -18.8677 2.00000 59 -18.8392 2.00000 60 -18.8144 2.00000 61 -18.7750 2.00000 62 -18.7505 2.00000 63 -13.4718 2.00000 64 -13.4700 2.00000 65 -13.0551 2.00000 66 -13.0544 2.00000 67 -12.9348 2.00000 68 -12.9326 2.00000 69 -12.8042 2.00000 70 -12.8017 2.00000 71 -11.6149 2.00000 72 -11.6148 2.00000 73 -11.5870 2.00000 74 -11.5851 2.00000 75 -11.5621 2.00000 76 -11.5620 2.00000 77 -11.3410 2.00000 78 -11.3407 2.00000 79 -11.2970 2.00000 80 -11.2936 2.00000 81 -11.2845 2.00000 82 -11.2834 2.00000 83 -11.1723 2.00000 84 -11.1641 2.00000 85 -11.1349 2.00000 86 -11.1275 2.00000 87 -11.1039 2.00000 88 -11.1013 2.00000 89 -11.0835 2.00000 90 -11.0811 2.00000 91 -11.0797 2.00000 92 -11.0786 2.00000 93 -11.0656 2.00000 94 -11.0654 2.00000 95 -9.4871 2.00000 96 -9.3059 2.00000 97 -9.2748 2.00000 98 -9.1384 2.00000 99 -9.0920 2.00000 100 -8.8475 2.00000 101 -8.8351 2.00000 102 -8.6750 2.00000 103 -8.1016 2.00000 104 -8.0426 2.00000 105 -7.7658 2.00000 106 -7.7169 2.00000 107 -7.6700 2.00000 108 -7.6489 2.00000 109 -7.6460 2.00000 110 -7.6061 2.00000 111 -7.6036 2.00000 112 -7.5322 2.00000 113 -7.5012 2.00000 114 -7.4794 2.00000 115 -7.4712 2.00000 116 -7.4675 2.00000 117 -7.4368 2.00000 118 -7.3910 2.00000 119 -7.3407 2.00000 120 -7.3345 2.00000 121 -7.2249 2.00000 122 -7.2160 2.00000 123 -7.1148 2.00000 124 -7.0283 2.00000 125 -6.9929 2.00000 126 -6.9599 2.00000 127 -6.9425 2.00000 128 -6.8923 2.00000 129 -6.8020 2.00000 130 -6.7378 2.00000 131 -6.6317 2.00000 132 -6.6261 2.00000 133 -6.6116 2.00000 134 -6.6007 2.00000 135 -6.5277 2.00000 136 -6.4942 2.00000 137 -6.4110 2.00000 138 -6.3972 2.00000 139 -6.3594 2.00000 140 -6.2489 2.00000 141 -6.2279 2.00000 142 -6.1853 2.00000 143 -6.0999 2.00000 144 -6.0902 2.00000 145 -5.9709 2.00000 146 -5.9489 2.00000 147 -5.7588 2.00000 148 -5.7104 2.00000 149 -5.3464 2.00000 150 -5.2972 2.00000 151 -5.2659 2.00000 152 -5.2139 2.00000 153 -5.1634 2.00000 154 -5.1540 2.00000 155 -4.9406 2.00000 156 -4.8505 2.00000 157 -4.8369 2.00000 158 -4.6722 2.00000 159 -4.6529 2.00000 160 -4.6009 2.00000 161 -4.5363 2.00000 162 -4.4229 2.00000 163 -4.4073 2.00000 164 -4.3880 2.00000 165 -4.2876 2.00000 166 -4.2844 2.00000 167 -4.0849 2.00000 168 -4.0705 2.00000 169 -3.7753 2.00000 170 -3.6745 2.00000 171 -3.6544 2.00000 172 -3.6410 2.00000 173 -3.5564 2.00000 174 -3.5248 2.00000 175 -3.5161 2.00000 176 -3.4906 2.00000 177 -3.4681 2.00000 178 -3.4544 2.00000 179 -3.4110 2.00000 180 -3.3780 2.00000 181 -3.3524 2.00000 182 -3.3135 2.00000 183 -3.2861 2.00000 184 -3.2438 2.00000 185 -3.2355 2.00000 186 -3.2286 2.00000 187 -3.1873 2.00000 188 -3.1528 2.00000 189 -3.1021 2.00000 190 -3.0890 2.00000 191 -3.0297 2.00000 192 -3.0256 2.00000 193 -2.9684 2.00000 194 -2.9610 2.00000 195 -2.9362 2.00000 196 -2.8587 2.00000 197 -2.8554 2.00000 198 -2.8375 2.00000 199 -2.8086 2.00000 200 -2.7801 2.00000 201 -2.7425 2.00000 202 -2.6868 2.00000 203 -2.6084 2.00000 204 -2.5879 2.00000 205 -2.5816 2.00000 206 -2.5632 2.00000 207 -2.5237 2.00000 208 -2.5061 2.00000 209 -2.4231 2.00000 210 -2.3762 2.00000 211 -2.3583 2.00000 212 -2.2995 2.00000 213 -2.2960 2.00000 214 -2.2375 2.00000 215 -2.1411 2.00000 216 -2.1098 2.00000 217 -2.0560 2.00000 218 -2.0433 2.00000 219 -2.0133 2.00000 220 -1.9347 2.00000 221 -1.8835 2.00000 222 -1.8777 2.00000 223 -1.8086 2.00000 224 -1.7863 2.00000 225 -1.7852 2.00000 226 -1.7785 2.00000 227 -1.7541 2.00000 228 -1.7182 2.00000 229 -1.6792 2.00000 230 -1.6333 2.00000 231 -1.6255 2.00000 232 -1.5757 2.00000 233 -1.5504 2.00000 234 -1.5215 2.00000 235 -1.4889 2.00000 236 -1.4664 2.00000 237 -1.3602 2.00000 238 -1.3428 2.00000 239 -1.3343 2.00000 240 -1.3091 2.00000 241 -1.2475 2.00000 242 -1.2413 2.00000 243 -1.2371 2.00000 244 -1.2182 2.00000 245 -1.2161 2.00000 246 -1.1564 2.00000 247 -1.1540 2.00000 248 -1.1449 2.00000 249 -1.1220 2.00000 250 -1.0971 2.00000 251 -1.0844 2.00000 252 -1.0162 2.00000 253 -1.0039 2.00000 254 -0.9853 2.00000 255 -0.9759 2.00000 256 -0.9606 2.00000 257 -0.9493 2.00000 258 -0.9389 2.00000 259 -0.9161 2.00000 260 -0.8984 2.00000 261 -0.8956 2.00000 262 -0.8763 2.00000 263 -0.8578 2.00000 264 -0.8354 2.00000 265 -0.8329 2.00000 266 -0.8308 2.00000 267 -0.8224 2.00000 268 -0.7872 2.00000 269 -0.7712 2.00000 270 -0.7510 2.00000 271 -0.7190 2.00000 272 -0.6919 2.00000 273 -0.6881 2.00000 274 -0.6702 2.00000 275 -0.5801 2.00000 276 -0.5672 2.00000 277 -0.5620 2.00000 278 -0.5512 2.00000 279 -0.4338 2.00000 280 -0.4037 2.00000 281 4.6218 0.00000 282 5.7613 0.00000 283 5.8983 0.00000 284 6.3361 0.00000 285 6.4986 0.00000 286 6.5537 0.00000 287 6.5558 0.00000 288 6.6958 0.00000 289 6.7764 0.00000 290 6.8154 0.00000 291 7.0371 0.00000 292 7.0805 0.00000 293 7.0896 0.00000 294 7.1565 0.00000 295 7.2578 0.00000 296 7.2748 0.00000 297 7.3567 0.00000 298 7.4302 0.00000 299 7.4576 0.00000 300 7.5603 0.00000 301 7.6832 0.00000 302 7.6851 0.00000 303 7.7148 0.00000 304 7.7214 0.00000 305 7.8089 0.00000 306 7.8271 0.00000 307 7.8524 0.00000 308 7.8578 0.00000 309 7.8903 0.00000 310 7.9820 0.00000 311 7.9906 0.00000 312 7.9998 0.00000 313 8.0357 0.00000 314 8.1100 0.00000 315 8.1320 0.00000 316 8.1753 0.00000 317 8.1842 0.00000 318 8.1957 0.00000 319 8.2341 0.00000 320 8.2382 0.00000 321 8.2722 0.00000 322 8.2788 0.00000 323 8.2875 0.00000 324 8.3338 0.00000 325 8.4273 0.00000 326 8.4481 0.00000 327 8.5443 0.00000 328 8.5450 0.00000 329 8.5452 0.00000 330 8.6089 0.00000 331 8.6375 0.00000 332 8.6499 0.00000 333 8.6823 0.00000 334 8.6930 0.00000 335 8.7157 0.00000 336 8.7791 0.00000 337 8.7882 0.00000 338 8.8078 0.00000 339 8.8169 0.00000 340 8.8245 0.00000 341 8.8804 0.00000 342 8.8925 0.00000 343 8.9289 0.00000 344 9.0190 0.00000 345 9.0486 0.00000 346 9.0517 0.00000 347 9.0631 0.00000 348 9.0657 0.00000 349 9.1108 0.00000 350 9.1779 0.00000 351 9.1895 0.00000 352 9.2560 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0906 2.00000 2 -28.0906 2.00000 3 -27.7997 2.00000 4 -27.7997 2.00000 5 -27.5863 2.00000 6 -27.5862 2.00000 7 -27.5797 2.00000 8 -27.5797 2.00000 9 -23.4362 2.00000 10 -23.4282 2.00000 11 -23.3716 2.00000 12 -23.3667 2.00000 13 -23.1475 2.00000 14 -23.1381 2.00000 15 -23.0790 2.00000 16 -23.0735 2.00000 17 -20.1923 2.00000 18 -20.1740 2.00000 19 -19.7983 2.00000 20 -19.7721 2.00000 21 -19.7714 2.00000 22 -19.7640 2.00000 23 -19.7485 2.00000 24 -19.7317 2.00000 25 -19.7263 2.00000 26 -19.7004 2.00000 27 -19.6444 2.00000 28 -19.6443 2.00000 29 -19.6126 2.00000 30 -19.6119 2.00000 31 -19.5344 2.00000 32 -19.5331 2.00000 33 -19.5014 2.00000 34 -19.4823 2.00000 35 -19.4778 2.00000 36 -19.4376 2.00000 37 -19.2690 2.00000 38 -19.2440 2.00000 39 -19.1989 2.00000 40 -19.1885 2.00000 41 -19.1835 2.00000 42 -19.1756 2.00000 43 -19.1513 2.00000 44 -19.1452 2.00000 45 -19.1363 2.00000 46 -19.1168 2.00000 47 -19.0793 2.00000 48 -19.0737 2.00000 49 -19.0294 2.00000 50 -19.0167 2.00000 51 -19.0109 2.00000 52 -18.9586 2.00000 53 -18.9359 2.00000 54 -18.9257 2.00000 55 -18.9105 2.00000 56 -18.8817 2.00000 57 -18.8689 2.00000 58 -18.8666 2.00000 59 -18.8390 2.00000 60 -18.8147 2.00000 61 -18.7752 2.00000 62 -18.7504 2.00000 63 -13.4710 2.00000 64 -13.4708 2.00000 65 -13.0550 2.00000 66 -13.0544 2.00000 67 -12.9341 2.00000 68 -12.9335 2.00000 69 -12.8031 2.00000 70 -12.8026 2.00000 71 -11.6152 2.00000 72 -11.6147 2.00000 73 -11.5864 2.00000 74 -11.5856 2.00000 75 -11.5621 2.00000 76 -11.5620 2.00000 77 -11.3409 2.00000 78 -11.3408 2.00000 79 -11.2961 2.00000 80 -11.2951 2.00000 81 -11.2843 2.00000 82 -11.2836 2.00000 83 -11.1686 2.00000 84 -11.1684 2.00000 85 -11.1309 2.00000 86 -11.1308 2.00000 87 -11.1027 2.00000 88 -11.1026 2.00000 89 -11.0827 2.00000 90 -11.0822 2.00000 91 -11.0792 2.00000 92 -11.0790 2.00000 93 -11.0656 2.00000 94 -11.0655 2.00000 95 -9.4687 2.00000 96 -9.3563 2.00000 97 -9.2555 2.00000 98 -9.1349 2.00000 99 -9.0520 2.00000 100 -8.9016 2.00000 101 -8.8123 2.00000 102 -8.6778 2.00000 103 -8.1009 2.00000 104 -8.0437 2.00000 105 -7.7578 2.00000 106 -7.7338 2.00000 107 -7.6649 2.00000 108 -7.6431 2.00000 109 -7.6428 2.00000 110 -7.6343 2.00000 111 -7.5613 2.00000 112 -7.5534 2.00000 113 -7.4932 2.00000 114 -7.4922 2.00000 115 -7.4541 2.00000 116 -7.4509 2.00000 117 -7.4022 2.00000 118 -7.4001 2.00000 119 -7.3664 2.00000 120 -7.3409 2.00000 121 -7.2041 2.00000 122 -7.1625 2.00000 123 -7.1413 2.00000 124 -7.0883 2.00000 125 -7.0459 2.00000 126 -6.9956 2.00000 127 -6.9328 2.00000 128 -6.8873 2.00000 129 -6.7264 2.00000 130 -6.7019 2.00000 131 -6.6963 2.00000 132 -6.6419 2.00000 133 -6.5904 2.00000 134 -6.5431 2.00000 135 -6.5257 2.00000 136 -6.4968 2.00000 137 -6.4494 2.00000 138 -6.4135 2.00000 139 -6.3387 2.00000 140 -6.2695 2.00000 141 -6.2174 2.00000 142 -6.1859 2.00000 143 -6.0945 2.00000 144 -6.0920 2.00000 145 -5.9764 2.00000 146 -5.9411 2.00000 147 -5.7518 2.00000 148 -5.7184 2.00000 149 -5.3319 2.00000 150 -5.3089 2.00000 151 -5.2629 2.00000 152 -5.2009 2.00000 153 -5.1960 2.00000 154 -5.1534 2.00000 155 -4.8982 2.00000 156 -4.8877 2.00000 157 -4.7758 2.00000 158 -4.7346 2.00000 159 -4.6385 2.00000 160 -4.6156 2.00000 161 -4.4850 2.00000 162 -4.4413 2.00000 163 -4.4137 2.00000 164 -4.3982 2.00000 165 -4.2927 2.00000 166 -4.2867 2.00000 167 -4.0931 2.00000 168 -4.0634 2.00000 169 -3.7931 2.00000 170 -3.6856 2.00000 171 -3.6361 2.00000 172 -3.6198 2.00000 173 -3.5597 2.00000 174 -3.5382 2.00000 175 -3.5121 2.00000 176 -3.5060 2.00000 177 -3.4682 2.00000 178 -3.4607 2.00000 179 -3.4215 2.00000 180 -3.3984 2.00000 181 -3.3408 2.00000 182 -3.3188 2.00000 183 -3.2576 2.00000 184 -3.2568 2.00000 185 -3.2207 2.00000 186 -3.2028 2.00000 187 -3.1830 2.00000 188 -3.1420 2.00000 189 -3.1151 2.00000 190 -3.0987 2.00000 191 -3.0386 2.00000 192 -2.9893 2.00000 193 -2.9740 2.00000 194 -2.9431 2.00000 195 -2.9366 2.00000 196 -2.9145 2.00000 197 -2.8618 2.00000 198 -2.8516 2.00000 199 -2.8146 2.00000 200 -2.7558 2.00000 201 -2.7149 2.00000 202 -2.6883 2.00000 203 -2.5973 2.00000 204 -2.5877 2.00000 205 -2.5753 2.00000 206 -2.5652 2.00000 207 -2.5224 2.00000 208 -2.5090 2.00000 209 -2.4217 2.00000 210 -2.3923 2.00000 211 -2.3297 2.00000 212 -2.3261 2.00000 213 -2.2654 2.00000 214 -2.2551 2.00000 215 -2.1308 2.00000 216 -2.1015 2.00000 217 -2.0683 2.00000 218 -2.0500 2.00000 219 -2.0195 2.00000 220 -1.9580 2.00000 221 -1.9035 2.00000 222 -1.8903 2.00000 223 -1.8096 2.00000 224 -1.7939 2.00000 225 -1.7558 2.00000 226 -1.7391 2.00000 227 -1.7381 2.00000 228 -1.7020 2.00000 229 -1.6989 2.00000 230 -1.6535 2.00000 231 -1.6381 2.00000 232 -1.5611 2.00000 233 -1.5445 2.00000 234 -1.5210 2.00000 235 -1.4884 2.00000 236 -1.4655 2.00000 237 -1.3611 2.00000 238 -1.3297 2.00000 239 -1.3229 2.00000 240 -1.3018 2.00000 241 -1.2717 2.00000 242 -1.2506 2.00000 243 -1.2470 2.00000 244 -1.2291 2.00000 245 -1.2038 2.00000 246 -1.1610 2.00000 247 -1.1570 2.00000 248 -1.1416 2.00000 249 -1.1088 2.00000 250 -1.0879 2.00000 251 -1.0631 2.00000 252 -1.0533 2.00000 253 -1.0318 2.00000 254 -1.0089 2.00000 255 -0.9624 2.00000 256 -0.9618 2.00000 257 -0.9426 2.00000 258 -0.9353 2.00000 259 -0.9229 2.00000 260 -0.9031 2.00000 261 -0.8780 2.00000 262 -0.8678 2.00000 263 -0.8502 2.00000 264 -0.8402 2.00000 265 -0.8217 2.00000 266 -0.8133 2.00000 267 -0.8001 2.00000 268 -0.7960 2.00000 269 -0.7615 2.00000 270 -0.7565 2.00000 271 -0.7407 2.00000 272 -0.7280 2.00000 273 -0.6827 2.00000 274 -0.6669 2.00000 275 -0.6160 2.00000 276 -0.5644 2.00000 277 -0.5564 2.00000 278 -0.5018 2.00000 279 -0.4398 2.00000 280 -0.4234 2.00000 281 4.9383 0.00000 282 5.1859 0.00000 283 6.0577 0.00000 284 6.2029 0.00000 285 6.4338 0.00000 286 6.5974 0.00000 287 6.6107 0.00000 288 6.6723 0.00000 289 6.8510 0.00000 290 6.9097 0.00000 291 7.0751 0.00000 292 7.0961 0.00000 293 7.2172 0.00000 294 7.2560 0.00000 295 7.2861 0.00000 296 7.3294 0.00000 297 7.3550 0.00000 298 7.4576 0.00000 299 7.4622 0.00000 300 7.5303 0.00000 301 7.6324 0.00000 302 7.6690 0.00000 303 7.6927 0.00000 304 7.7147 0.00000 305 7.7402 0.00000 306 7.7979 0.00000 307 7.8510 0.00000 308 7.8838 0.00000 309 7.9189 0.00000 310 7.9650 0.00000 311 7.9754 0.00000 312 7.9845 0.00000 313 8.0042 0.00000 314 8.0809 0.00000 315 8.0934 0.00000 316 8.1435 0.00000 317 8.1601 0.00000 318 8.1612 0.00000 319 8.2223 0.00000 320 8.2398 0.00000 321 8.2969 0.00000 322 8.3088 0.00000 323 8.3773 0.00000 324 8.3895 0.00000 325 8.3931 0.00000 326 8.4410 0.00000 327 8.4651 0.00000 328 8.4734 0.00000 329 8.5414 0.00000 330 8.5571 0.00000 331 8.5802 0.00000 332 8.6134 0.00000 333 8.6513 0.00000 334 8.6654 0.00000 335 8.7200 0.00000 336 8.7519 0.00000 337 8.7677 0.00000 338 8.8214 0.00000 339 8.8530 0.00000 340 8.8982 0.00000 341 8.9299 0.00000 342 8.9560 0.00000 343 8.9842 0.00000 344 8.9901 0.00000 345 8.9976 0.00000 346 9.0058 0.00000 347 9.0934 0.00000 348 9.1452 0.00000 349 9.1564 0.00000 350 9.1871 0.00000 351 9.2088 0.00000 352 9.2168 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0906 2.00000 2 -28.0906 2.00000 3 -27.7997 2.00000 4 -27.7997 2.00000 5 -27.5863 2.00000 6 -27.5862 2.00000 7 -27.5798 2.00000 8 -27.5797 2.00000 9 -23.4354 2.00000 10 -23.4290 2.00000 11 -23.3725 2.00000 12 -23.3658 2.00000 13 -23.1479 2.00000 14 -23.1376 2.00000 15 -23.0785 2.00000 16 -23.0741 2.00000 17 -20.1924 2.00000 18 -20.1740 2.00000 19 -19.7974 2.00000 20 -19.7689 2.00000 21 -19.7660 2.00000 22 -19.7644 2.00000 23 -19.7549 2.00000 24 -19.7383 2.00000 25 -19.7274 2.00000 26 -19.6950 2.00000 27 -19.6445 2.00000 28 -19.6439 2.00000 29 -19.6177 2.00000 30 -19.6092 2.00000 31 -19.5356 2.00000 32 -19.5321 2.00000 33 -19.5004 2.00000 34 -19.4825 2.00000 35 -19.4782 2.00000 36 -19.4373 2.00000 37 -19.2637 2.00000 38 -19.2475 2.00000 39 -19.2054 2.00000 40 -19.1886 2.00000 41 -19.1789 2.00000 42 -19.1774 2.00000 43 -19.1489 2.00000 44 -19.1487 2.00000 45 -19.1320 2.00000 46 -19.1199 2.00000 47 -19.0840 2.00000 48 -19.0642 2.00000 49 -19.0253 2.00000 50 -19.0230 2.00000 51 -19.0124 2.00000 52 -18.9585 2.00000 53 -18.9363 2.00000 54 -18.9257 2.00000 55 -18.9100 2.00000 56 -18.8816 2.00000 57 -18.8698 2.00000 58 -18.8657 2.00000 59 -18.8389 2.00000 60 -18.8149 2.00000 61 -18.7755 2.00000 62 -18.7502 2.00000 63 -13.4715 2.00000 64 -13.4702 2.00000 65 -13.0556 2.00000 66 -13.0538 2.00000 67 -12.9343 2.00000 68 -12.9331 2.00000 69 -12.8045 2.00000 70 -12.8012 2.00000 71 -11.6154 2.00000 72 -11.6146 2.00000 73 -11.5862 2.00000 74 -11.5858 2.00000 75 -11.5622 2.00000 76 -11.5618 2.00000 77 -11.3410 2.00000 78 -11.3407 2.00000 79 -11.2962 2.00000 80 -11.2949 2.00000 81 -11.2844 2.00000 82 -11.2840 2.00000 83 -11.1726 2.00000 84 -11.1634 2.00000 85 -11.1344 2.00000 86 -11.1288 2.00000 87 -11.1043 2.00000 88 -11.1010 2.00000 89 -11.0839 2.00000 90 -11.0804 2.00000 91 -11.0794 2.00000 92 -11.0792 2.00000 93 -11.0656 2.00000 94 -11.0656 2.00000 95 -9.4893 2.00000 96 -9.2961 2.00000 97 -9.2612 2.00000 98 -9.1135 2.00000 99 -9.1099 2.00000 100 -8.8852 2.00000 101 -8.8771 2.00000 102 -8.6187 2.00000 103 -8.1003 2.00000 104 -8.0480 2.00000 105 -7.7502 2.00000 106 -7.7356 2.00000 107 -7.6933 2.00000 108 -7.6509 2.00000 109 -7.6334 2.00000 110 -7.6288 2.00000 111 -7.5910 2.00000 112 -7.5235 2.00000 113 -7.4815 2.00000 114 -7.4646 2.00000 115 -7.4617 2.00000 116 -7.4465 2.00000 117 -7.4405 2.00000 118 -7.3675 2.00000 119 -7.3552 2.00000 120 -7.3470 2.00000 121 -7.2212 2.00000 122 -7.1940 2.00000 123 -7.1592 2.00000 124 -7.0664 2.00000 125 -7.0187 2.00000 126 -6.9750 2.00000 127 -6.9443 2.00000 128 -6.8585 2.00000 129 -6.8239 2.00000 130 -6.7497 2.00000 131 -6.6154 2.00000 132 -6.6066 2.00000 133 -6.5923 2.00000 134 -6.5439 2.00000 135 -6.5108 2.00000 136 -6.5058 2.00000 137 -6.4559 2.00000 138 -6.4230 2.00000 139 -6.3564 2.00000 140 -6.2576 2.00000 141 -6.2186 2.00000 142 -6.1792 2.00000 143 -6.1019 2.00000 144 -6.0886 2.00000 145 -5.9845 2.00000 146 -5.9308 2.00000 147 -5.7446 2.00000 148 -5.7263 2.00000 149 -5.3544 2.00000 150 -5.2771 2.00000 151 -5.2538 2.00000 152 -5.2248 2.00000 153 -5.1899 2.00000 154 -5.1513 2.00000 155 -4.9241 2.00000 156 -4.8661 2.00000 157 -4.7686 2.00000 158 -4.7092 2.00000 159 -4.6742 2.00000 160 -4.6021 2.00000 161 -4.4964 2.00000 162 -4.4609 2.00000 163 -4.4080 2.00000 164 -4.3792 2.00000 165 -4.2984 2.00000 166 -4.2908 2.00000 167 -4.0930 2.00000 168 -4.0620 2.00000 169 -3.8079 2.00000 170 -3.6575 2.00000 171 -3.6557 2.00000 172 -3.6287 2.00000 173 -3.5495 2.00000 174 -3.5353 2.00000 175 -3.5152 2.00000 176 -3.5084 2.00000 177 -3.4754 2.00000 178 -3.4256 2.00000 179 -3.4223 2.00000 180 -3.4124 2.00000 181 -3.3696 2.00000 182 -3.3024 2.00000 183 -3.2652 2.00000 184 -3.2585 2.00000 185 -3.2143 2.00000 186 -3.2027 2.00000 187 -3.1588 2.00000 188 -3.1488 2.00000 189 -3.1444 2.00000 190 -3.0833 2.00000 191 -3.0280 2.00000 192 -3.0254 2.00000 193 -2.9666 2.00000 194 -2.9478 2.00000 195 -2.9110 2.00000 196 -2.9022 2.00000 197 -2.8810 2.00000 198 -2.8477 2.00000 199 -2.7708 2.00000 200 -2.7466 2.00000 201 -2.7293 2.00000 202 -2.6742 2.00000 203 -2.6027 2.00000 204 -2.5920 2.00000 205 -2.5867 2.00000 206 -2.5700 2.00000 207 -2.5422 2.00000 208 -2.4834 2.00000 209 -2.4159 2.00000 210 -2.4029 2.00000 211 -2.3768 2.00000 212 -2.2834 2.00000 213 -2.2639 2.00000 214 -2.2460 2.00000 215 -2.1533 2.00000 216 -2.0908 2.00000 217 -2.0578 2.00000 218 -2.0469 2.00000 219 -2.0341 2.00000 220 -1.9574 2.00000 221 -1.8822 2.00000 222 -1.8660 2.00000 223 -1.8186 2.00000 224 -1.7882 2.00000 225 -1.7873 2.00000 226 -1.7698 2.00000 227 -1.7481 2.00000 228 -1.7242 2.00000 229 -1.6635 2.00000 230 -1.6634 2.00000 231 -1.6260 2.00000 232 -1.5515 2.00000 233 -1.5464 2.00000 234 -1.5201 2.00000 235 -1.4968 2.00000 236 -1.4561 2.00000 237 -1.3583 2.00000 238 -1.3384 2.00000 239 -1.3218 2.00000 240 -1.3043 2.00000 241 -1.2998 2.00000 242 -1.2349 2.00000 243 -1.2344 2.00000 244 -1.2300 2.00000 245 -1.2185 2.00000 246 -1.1693 2.00000 247 -1.1566 2.00000 248 -1.1300 2.00000 249 -1.1114 2.00000 250 -1.0688 2.00000 251 -1.0511 2.00000 252 -1.0452 2.00000 253 -1.0115 2.00000 254 -1.0070 2.00000 255 -0.9863 2.00000 256 -0.9773 2.00000 257 -0.9613 2.00000 258 -0.9413 2.00000 259 -0.9022 2.00000 260 -0.8908 2.00000 261 -0.8886 2.00000 262 -0.8631 2.00000 263 -0.8584 2.00000 264 -0.8557 2.00000 265 -0.8209 2.00000 266 -0.8203 2.00000 267 -0.8004 2.00000 268 -0.7977 2.00000 269 -0.7613 2.00000 270 -0.7436 2.00000 271 -0.7332 2.00000 272 -0.7222 2.00000 273 -0.6919 2.00000 274 -0.6655 2.00000 275 -0.6087 2.00000 276 -0.5793 2.00000 277 -0.5532 2.00000 278 -0.5206 2.00000 279 -0.4301 2.00000 280 -0.4125 2.00000 281 5.1185 0.00000 282 5.3465 0.00000 283 5.4713 0.00000 284 6.0882 0.00000 285 6.4150 0.00000 286 6.5956 0.00000 287 6.7583 0.00000 288 6.8618 0.00000 289 6.9073 0.00000 290 6.9455 0.00000 291 7.0789 0.00000 292 7.1283 0.00000 293 7.2850 0.00000 294 7.2959 0.00000 295 7.3265 0.00000 296 7.3522 0.00000 297 7.3528 0.00000 298 7.4656 0.00000 299 7.4745 0.00000 300 7.4820 0.00000 301 7.5272 0.00000 302 7.6543 0.00000 303 7.6992 0.00000 304 7.7394 0.00000 305 7.7903 0.00000 306 7.8244 0.00000 307 7.8258 0.00000 308 7.8905 0.00000 309 7.9207 0.00000 310 7.9336 0.00000 311 7.9725 0.00000 312 7.9893 0.00000 313 7.9982 0.00000 314 8.0127 0.00000 315 8.0823 0.00000 316 8.1107 0.00000 317 8.1619 0.00000 318 8.2173 0.00000 319 8.2256 0.00000 320 8.2613 0.00000 321 8.2785 0.00000 322 8.2971 0.00000 323 8.3443 0.00000 324 8.4029 0.00000 325 8.4175 0.00000 326 8.4204 0.00000 327 8.4530 0.00000 328 8.5305 0.00000 329 8.5490 0.00000 330 8.5542 0.00000 331 8.6148 0.00000 332 8.6181 0.00000 333 8.6185 0.00000 334 8.6800 0.00000 335 8.7157 0.00000 336 8.7218 0.00000 337 8.7905 0.00000 338 8.7972 0.00000 339 8.8145 0.00000 340 8.8269 0.00000 341 8.8346 0.00000 342 8.8469 0.00000 343 8.9307 0.00000 344 8.9432 0.00000 345 8.9936 0.00000 346 9.0047 0.00000 347 9.0318 0.00000 348 9.1858 0.00000 349 9.1943 0.00000 350 9.1996 0.00000 351 9.2157 0.00000 352 9.2240 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0906 2.00000 2 -28.0906 2.00000 3 -27.7997 2.00000 4 -27.7997 2.00000 5 -27.5863 2.00000 6 -27.5862 2.00000 7 -27.5798 2.00000 8 -27.5797 2.00000 9 -23.4367 2.00000 10 -23.4270 2.00000 11 -23.3705 2.00000 12 -23.3674 2.00000 13 -23.1473 2.00000 14 -23.1389 2.00000 15 -23.0796 2.00000 16 -23.0731 2.00000 17 -20.1841 2.00000 18 -20.1827 2.00000 19 -19.8134 2.00000 20 -19.7835 2.00000 21 -19.7686 2.00000 22 -19.7431 2.00000 23 -19.7424 2.00000 24 -19.7408 2.00000 25 -19.7276 2.00000 26 -19.6871 2.00000 27 -19.6422 2.00000 28 -19.6410 2.00000 29 -19.6154 2.00000 30 -19.6117 2.00000 31 -19.5346 2.00000 32 -19.5312 2.00000 33 -19.5085 2.00000 34 -19.4933 2.00000 35 -19.4791 2.00000 36 -19.4241 2.00000 37 -19.2703 2.00000 38 -19.2373 2.00000 39 -19.1944 2.00000 40 -19.1931 2.00000 41 -19.1846 2.00000 42 -19.1733 2.00000 43 -19.1486 2.00000 44 -19.1439 2.00000 45 -19.1422 2.00000 46 -19.1038 2.00000 47 -19.0754 2.00000 48 -19.0700 2.00000 49 -19.0557 2.00000 50 -19.0205 2.00000 51 -19.0034 2.00000 52 -18.9588 2.00000 53 -18.9351 2.00000 54 -18.9259 2.00000 55 -18.9128 2.00000 56 -18.8832 2.00000 57 -18.8713 2.00000 58 -18.8673 2.00000 59 -18.8386 2.00000 60 -18.8135 2.00000 61 -18.7748 2.00000 62 -18.7503 2.00000 63 -13.4749 2.00000 64 -13.4739 2.00000 65 -13.0491 2.00000 66 -13.0481 2.00000 67 -12.9350 2.00000 68 -12.9322 2.00000 69 -12.8048 2.00000 70 -12.8005 2.00000 71 -11.6158 2.00000 72 -11.6150 2.00000 73 -11.5870 2.00000 74 -11.5855 2.00000 75 -11.5652 2.00000 76 -11.5645 2.00000 77 -11.3414 2.00000 78 -11.3410 2.00000 79 -11.2972 2.00000 80 -11.2936 2.00000 81 -11.2846 2.00000 82 -11.2832 2.00000 83 -11.1736 2.00000 84 -11.1649 2.00000 85 -11.1348 2.00000 86 -11.1273 2.00000 87 -11.1043 2.00000 88 -11.1010 2.00000 89 -11.0825 2.00000 90 -11.0812 2.00000 91 -11.0800 2.00000 92 -11.0792 2.00000 93 -11.0658 2.00000 94 -11.0644 2.00000 95 -9.4285 2.00000 96 -9.2319 2.00000 97 -9.2286 2.00000 98 -9.1925 2.00000 99 -9.0383 2.00000 100 -8.9380 2.00000 101 -8.9171 2.00000 102 -8.7322 2.00000 103 -8.0824 2.00000 104 -8.0663 2.00000 105 -7.8036 2.00000 106 -7.7364 2.00000 107 -7.6662 2.00000 108 -7.6646 2.00000 109 -7.6156 2.00000 110 -7.6090 2.00000 111 -7.5554 2.00000 112 -7.5531 2.00000 113 -7.5304 2.00000 114 -7.4699 2.00000 115 -7.4615 2.00000 116 -7.4587 2.00000 117 -7.4489 2.00000 118 -7.3965 2.00000 119 -7.3794 2.00000 120 -7.2642 2.00000 121 -7.2351 2.00000 122 -7.1985 2.00000 123 -7.1362 2.00000 124 -7.1034 2.00000 125 -7.0028 2.00000 126 -6.8964 2.00000 127 -6.8921 2.00000 128 -6.8888 2.00000 129 -6.7397 2.00000 130 -6.7162 2.00000 131 -6.6935 2.00000 132 -6.6370 2.00000 133 -6.5667 2.00000 134 -6.5662 2.00000 135 -6.5529 2.00000 136 -6.4894 2.00000 137 -6.3755 2.00000 138 -6.3395 2.00000 139 -6.3327 2.00000 140 -6.2908 2.00000 141 -6.2896 2.00000 142 -6.1689 2.00000 143 -6.1460 2.00000 144 -6.1292 2.00000 145 -5.9553 2.00000 146 -5.9531 2.00000 147 -5.7512 2.00000 148 -5.7036 2.00000 149 -5.3583 2.00000 150 -5.2722 2.00000 151 -5.2619 2.00000 152 -5.2074 2.00000 153 -5.1601 2.00000 154 -5.1239 2.00000 155 -4.9665 2.00000 156 -4.8702 2.00000 157 -4.8126 2.00000 158 -4.6814 2.00000 159 -4.6075 2.00000 160 -4.6035 2.00000 161 -4.5439 2.00000 162 -4.4439 2.00000 163 -4.4206 2.00000 164 -4.3737 2.00000 165 -4.2745 2.00000 166 -4.2320 2.00000 167 -4.1696 2.00000 168 -4.1441 2.00000 169 -3.7707 2.00000 170 -3.7490 2.00000 171 -3.7107 2.00000 172 -3.6110 2.00000 173 -3.5593 2.00000 174 -3.5475 2.00000 175 -3.4765 2.00000 176 -3.4395 2.00000 177 -3.4323 2.00000 178 -3.4012 2.00000 179 -3.3812 2.00000 180 -3.3747 2.00000 181 -3.2984 2.00000 182 -3.2769 2.00000 183 -3.2392 2.00000 184 -3.2136 2.00000 185 -3.1949 2.00000 186 -3.1791 2.00000 187 -3.1587 2.00000 188 -3.1275 2.00000 189 -3.0922 2.00000 190 -3.0857 2.00000 191 -3.0834 2.00000 192 -3.0284 2.00000 193 -2.9836 2.00000 194 -2.9650 2.00000 195 -2.9568 2.00000 196 -2.8673 2.00000 197 -2.8647 2.00000 198 -2.8631 2.00000 199 -2.8222 2.00000 200 -2.8106 2.00000 201 -2.7442 2.00000 202 -2.6734 2.00000 203 -2.6590 2.00000 204 -2.6393 2.00000 205 -2.6392 2.00000 206 -2.5978 2.00000 207 -2.5620 2.00000 208 -2.5493 2.00000 209 -2.3973 2.00000 210 -2.3814 2.00000 211 -2.3203 2.00000 212 -2.2886 2.00000 213 -2.2604 2.00000 214 -2.2460 2.00000 215 -2.2134 2.00000 216 -2.1266 2.00000 217 -2.1071 2.00000 218 -2.0257 2.00000 219 -1.9549 2.00000 220 -1.9035 2.00000 221 -1.8910 2.00000 222 -1.8160 2.00000 223 -1.8067 2.00000 224 -1.7873 2.00000 225 -1.7678 2.00000 226 -1.7628 2.00000 227 -1.7082 2.00000 228 -1.6553 2.00000 229 -1.6485 2.00000 230 -1.6347 2.00000 231 -1.6233 2.00000 232 -1.6161 2.00000 233 -1.5706 2.00000 234 -1.5681 2.00000 235 -1.5166 2.00000 236 -1.4859 2.00000 237 -1.3565 2.00000 238 -1.3344 2.00000 239 -1.3118 2.00000 240 -1.2877 2.00000 241 -1.2673 2.00000 242 -1.2527 2.00000 243 -1.2328 2.00000 244 -1.2185 2.00000 245 -1.2059 2.00000 246 -1.1673 2.00000 247 -1.1291 2.00000 248 -1.1251 2.00000 249 -1.1187 2.00000 250 -1.1108 2.00000 251 -1.0863 2.00000 252 -1.0229 2.00000 253 -0.9954 2.00000 254 -0.9860 2.00000 255 -0.9828 2.00000 256 -0.9695 2.00000 257 -0.9549 2.00000 258 -0.9376 2.00000 259 -0.9248 2.00000 260 -0.9098 2.00000 261 -0.9077 2.00000 262 -0.8847 2.00000 263 -0.8743 2.00000 264 -0.8568 2.00000 265 -0.8482 2.00000 266 -0.8261 2.00000 267 -0.8177 2.00000 268 -0.7993 2.00000 269 -0.7919 2.00000 270 -0.7800 2.00000 271 -0.7769 2.00000 272 -0.6921 2.00000 273 -0.6783 2.00000 274 -0.6577 2.00000 275 -0.5812 2.00000 276 -0.5647 2.00000 277 -0.5585 2.00000 278 -0.5486 2.00000 279 -0.4375 2.00000 280 -0.3966 2.00000 281 5.1730 0.00000 282 5.4333 0.00000 283 6.1288 0.00000 284 6.1900 0.00000 285 6.2063 0.00000 286 6.4112 0.00000 287 6.7598 0.00000 288 6.7777 0.00000 289 6.8440 0.00000 290 6.8618 0.00000 291 6.9166 0.00000 292 7.0397 0.00000 293 7.0781 0.00000 294 7.1263 0.00000 295 7.1470 0.00000 296 7.2590 0.00000 297 7.3570 0.00000 298 7.3684 0.00000 299 7.4083 0.00000 300 7.5735 0.00000 301 7.6097 0.00000 302 7.6381 0.00000 303 7.6793 0.00000 304 7.7198 0.00000 305 7.7306 0.00000 306 7.7435 0.00000 307 7.7966 0.00000 308 7.8170 0.00000 309 7.9654 0.00000 310 7.9670 0.00000 311 7.9768 0.00000 312 8.0157 0.00000 313 8.0387 0.00000 314 8.0670 0.00000 315 8.0796 0.00000 316 8.1225 0.00000 317 8.1950 0.00000 318 8.2238 0.00000 319 8.2372 0.00000 320 8.2524 0.00000 321 8.2684 0.00000 322 8.3158 0.00000 323 8.4031 0.00000 324 8.4313 0.00000 325 8.4729 0.00000 326 8.4776 0.00000 327 8.5601 0.00000 328 8.5812 0.00000 329 8.5982 0.00000 330 8.6511 0.00000 331 8.6550 0.00000 332 8.7231 0.00000 333 8.7382 0.00000 334 8.7914 0.00000 335 8.8213 0.00000 336 8.8257 0.00000 337 8.8431 0.00000 338 8.8534 0.00000 339 8.8804 0.00000 340 8.8858 0.00000 341 8.8961 0.00000 342 8.9093 0.00000 343 8.9260 0.00000 344 8.9726 0.00000 345 8.9852 0.00000 346 9.0715 0.00000 347 9.0874 0.00000 348 9.0953 0.00000 349 9.0962 0.00000 350 9.1237 0.00000 351 9.1777 0.00000 352 9.2082 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0906 2.00000 2 -28.0906 2.00000 3 -27.7997 2.00000 4 -27.7997 2.00000 5 -27.5862 2.00000 6 -27.5862 2.00000 7 -27.5798 2.00000 8 -27.5798 2.00000 9 -23.4359 2.00000 10 -23.4279 2.00000 11 -23.3715 2.00000 12 -23.3665 2.00000 13 -23.1478 2.00000 14 -23.1384 2.00000 15 -23.0792 2.00000 16 -23.0737 2.00000 17 -20.1842 2.00000 18 -20.1829 2.00000 19 -19.8163 2.00000 20 -19.7729 2.00000 21 -19.7688 2.00000 22 -19.7509 2.00000 23 -19.7451 2.00000 24 -19.7359 2.00000 25 -19.7316 2.00000 26 -19.6846 2.00000 27 -19.6426 2.00000 28 -19.6416 2.00000 29 -19.6148 2.00000 30 -19.6136 2.00000 31 -19.5339 2.00000 32 -19.5329 2.00000 33 -19.5077 2.00000 34 -19.4925 2.00000 35 -19.4792 2.00000 36 -19.4248 2.00000 37 -19.2650 2.00000 38 -19.2434 2.00000 39 -19.1989 2.00000 40 -19.1878 2.00000 41 -19.1841 2.00000 42 -19.1751 2.00000 43 -19.1490 2.00000 44 -19.1460 2.00000 45 -19.1385 2.00000 46 -19.1062 2.00000 47 -19.0793 2.00000 48 -19.0638 2.00000 49 -19.0407 2.00000 50 -19.0381 2.00000 51 -19.0026 2.00000 52 -18.9579 2.00000 53 -18.9356 2.00000 54 -18.9258 2.00000 55 -18.9125 2.00000 56 -18.8834 2.00000 57 -18.8703 2.00000 58 -18.8675 2.00000 59 -18.8386 2.00000 60 -18.8141 2.00000 61 -18.7750 2.00000 62 -18.7503 2.00000 63 -13.4745 2.00000 64 -13.4744 2.00000 65 -13.0488 2.00000 66 -13.0484 2.00000 67 -12.9338 2.00000 68 -12.9334 2.00000 69 -12.8026 2.00000 70 -12.8025 2.00000 71 -11.6157 2.00000 72 -11.6153 2.00000 73 -11.5867 2.00000 74 -11.5859 2.00000 75 -11.5649 2.00000 76 -11.5647 2.00000 77 -11.3413 2.00000 78 -11.3412 2.00000 79 -11.2962 2.00000 80 -11.2952 2.00000 81 -11.2843 2.00000 82 -11.2835 2.00000 83 -11.1697 2.00000 84 -11.1694 2.00000 85 -11.1308 2.00000 86 -11.1308 2.00000 87 -11.1026 2.00000 88 -11.1025 2.00000 89 -11.0821 2.00000 90 -11.0817 2.00000 91 -11.0798 2.00000 92 -11.0796 2.00000 93 -11.0651 2.00000 94 -11.0650 2.00000 95 -9.4299 2.00000 96 -9.2308 2.00000 97 -9.2213 2.00000 98 -9.1884 2.00000 99 -9.0430 2.00000 100 -8.9465 2.00000 101 -8.9206 2.00000 102 -8.7261 2.00000 103 -8.0822 2.00000 104 -8.0665 2.00000 105 -7.8108 2.00000 106 -7.7184 2.00000 107 -7.6762 2.00000 108 -7.6532 2.00000 109 -7.6183 2.00000 110 -7.6099 2.00000 111 -7.5986 2.00000 112 -7.5569 2.00000 113 -7.5145 2.00000 114 -7.4743 2.00000 115 -7.4615 2.00000 116 -7.4407 2.00000 117 -7.4323 2.00000 118 -7.4081 2.00000 119 -7.3541 2.00000 120 -7.2688 2.00000 121 -7.2291 2.00000 122 -7.1957 2.00000 123 -7.1542 2.00000 124 -7.1138 2.00000 125 -7.0143 2.00000 126 -6.8997 2.00000 127 -6.8888 2.00000 128 -6.8742 2.00000 129 -6.7441 2.00000 130 -6.7146 2.00000 131 -6.7009 2.00000 132 -6.6436 2.00000 133 -6.5663 2.00000 134 -6.5481 2.00000 135 -6.5469 2.00000 136 -6.5154 2.00000 137 -6.3634 2.00000 138 -6.3454 2.00000 139 -6.3115 2.00000 140 -6.3059 2.00000 141 -6.2803 2.00000 142 -6.1550 2.00000 143 -6.1533 2.00000 144 -6.1433 2.00000 145 -5.9659 2.00000 146 -5.9394 2.00000 147 -5.7416 2.00000 148 -5.7156 2.00000 149 -5.3282 2.00000 150 -5.2858 2.00000 151 -5.2624 2.00000 152 -5.2024 2.00000 153 -5.1601 2.00000 154 -5.1546 2.00000 155 -4.9232 2.00000 156 -4.9227 2.00000 157 -4.7622 2.00000 158 -4.7215 2.00000 159 -4.6179 2.00000 160 -4.6025 2.00000 161 -4.4920 2.00000 162 -4.4513 2.00000 163 -4.4229 2.00000 164 -4.4023 2.00000 165 -4.2703 2.00000 166 -4.2409 2.00000 167 -4.1821 2.00000 168 -4.1369 2.00000 169 -3.7707 2.00000 170 -3.7526 2.00000 171 -3.7010 2.00000 172 -3.6081 2.00000 173 -3.5707 2.00000 174 -3.5360 2.00000 175 -3.4917 2.00000 176 -3.4263 2.00000 177 -3.4161 2.00000 178 -3.4147 2.00000 179 -3.3886 2.00000 180 -3.3731 2.00000 181 -3.3249 2.00000 182 -3.2487 2.00000 183 -3.2337 2.00000 184 -3.2033 2.00000 185 -3.1894 2.00000 186 -3.1837 2.00000 187 -3.1476 2.00000 188 -3.1433 2.00000 189 -3.1208 2.00000 190 -3.0745 2.00000 191 -3.0576 2.00000 192 -3.0496 2.00000 193 -2.9818 2.00000 194 -2.9271 2.00000 195 -2.9265 2.00000 196 -2.9015 2.00000 197 -2.8530 2.00000 198 -2.8438 2.00000 199 -2.8119 2.00000 200 -2.8084 2.00000 201 -2.7539 2.00000 202 -2.7402 2.00000 203 -2.6524 2.00000 204 -2.6487 2.00000 205 -2.6209 2.00000 206 -2.6041 2.00000 207 -2.5693 2.00000 208 -2.5511 2.00000 209 -2.3830 2.00000 210 -2.3573 2.00000 211 -2.3162 2.00000 212 -2.3135 2.00000 213 -2.2477 2.00000 214 -2.2361 2.00000 215 -2.2317 2.00000 216 -2.1161 2.00000 217 -2.1091 2.00000 218 -2.0419 2.00000 219 -1.9670 2.00000 220 -1.9203 2.00000 221 -1.8722 2.00000 222 -1.8186 2.00000 223 -1.7983 2.00000 224 -1.7937 2.00000 225 -1.7826 2.00000 226 -1.7755 2.00000 227 -1.7172 2.00000 228 -1.6531 2.00000 229 -1.6426 2.00000 230 -1.6345 2.00000 231 -1.6239 2.00000 232 -1.6020 2.00000 233 -1.5896 2.00000 234 -1.5473 2.00000 235 -1.4930 2.00000 236 -1.4800 2.00000 237 -1.3590 2.00000 238 -1.3225 2.00000 239 -1.3100 2.00000 240 -1.3003 2.00000 241 -1.2944 2.00000 242 -1.2501 2.00000 243 -1.2387 2.00000 244 -1.2138 2.00000 245 -1.2081 2.00000 246 -1.1643 2.00000 247 -1.1490 2.00000 248 -1.1318 2.00000 249 -1.1176 2.00000 250 -1.0793 2.00000 251 -1.0740 2.00000 252 -1.0343 2.00000 253 -1.0285 2.00000 254 -0.9959 2.00000 255 -0.9740 2.00000 256 -0.9665 2.00000 257 -0.9609 2.00000 258 -0.9242 2.00000 259 -0.9083 2.00000 260 -0.9064 2.00000 261 -0.8758 2.00000 262 -0.8730 2.00000 263 -0.8642 2.00000 264 -0.8528 2.00000 265 -0.8352 2.00000 266 -0.8291 2.00000 267 -0.8226 2.00000 268 -0.8133 2.00000 269 -0.7992 2.00000 270 -0.7917 2.00000 271 -0.7589 2.00000 272 -0.7335 2.00000 273 -0.6731 2.00000 274 -0.6610 2.00000 275 -0.6170 2.00000 276 -0.5681 2.00000 277 -0.5555 2.00000 278 -0.4970 2.00000 279 -0.4354 2.00000 280 -0.4215 2.00000 281 5.3230 0.00000 282 5.7110 0.00000 283 5.7422 0.00000 284 5.7998 0.00000 285 6.3317 0.00000 286 6.4715 0.00000 287 6.6213 0.00000 288 6.6882 0.00000 289 6.8576 0.00000 290 6.8908 0.00000 291 7.0661 0.00000 292 7.1089 0.00000 293 7.1351 0.00000 294 7.1698 0.00000 295 7.2013 0.00000 296 7.3261 0.00000 297 7.3669 0.00000 298 7.4141 0.00000 299 7.4876 0.00000 300 7.5224 0.00000 301 7.5338 0.00000 302 7.6260 0.00000 303 7.6326 0.00000 304 7.7370 0.00000 305 7.7756 0.00000 306 7.8167 0.00000 307 7.8638 0.00000 308 7.9005 0.00000 309 7.9090 0.00000 310 7.9296 0.00000 311 7.9515 0.00000 312 8.0129 0.00000 313 8.0176 0.00000 314 8.0744 0.00000 315 8.0958 0.00000 316 8.1419 0.00000 317 8.1505 0.00000 318 8.1731 0.00000 319 8.1986 0.00000 320 8.2503 0.00000 321 8.3222 0.00000 322 8.3707 0.00000 323 8.4001 0.00000 324 8.4484 0.00000 325 8.4490 0.00000 326 8.4636 0.00000 327 8.4920 0.00000 328 8.5389 0.00000 329 8.5814 0.00000 330 8.6008 0.00000 331 8.6054 0.00000 332 8.6429 0.00000 333 8.6556 0.00000 334 8.7420 0.00000 335 8.7693 0.00000 336 8.7863 0.00000 337 8.7958 0.00000 338 8.8249 0.00000 339 8.8519 0.00000 340 8.8684 0.00000 341 8.9191 0.00000 342 8.9634 0.00000 343 9.0145 0.00000 344 9.0269 0.00000 345 9.0704 0.00000 346 9.0774 0.00000 347 9.0871 0.00000 348 9.1240 0.00000 349 9.1493 0.00000 350 9.2089 0.00000 351 9.2243 0.00000 352 9.2557 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0906 2.00000 2 -28.0906 2.00000 3 -27.7997 2.00000 4 -27.7997 2.00000 5 -27.5863 2.00000 6 -27.5862 2.00000 7 -27.5798 2.00000 8 -27.5797 2.00000 9 -23.4350 2.00000 10 -23.4287 2.00000 11 -23.3725 2.00000 12 -23.3657 2.00000 13 -23.1483 2.00000 14 -23.1379 2.00000 15 -23.0787 2.00000 16 -23.0742 2.00000 17 -20.1843 2.00000 18 -20.1829 2.00000 19 -19.8170 2.00000 20 -19.7707 2.00000 21 -19.7589 2.00000 22 -19.7513 2.00000 23 -19.7460 2.00000 24 -19.7418 2.00000 25 -19.7398 2.00000 26 -19.6794 2.00000 27 -19.6435 2.00000 28 -19.6419 2.00000 29 -19.6160 2.00000 30 -19.6132 2.00000 31 -19.5369 2.00000 32 -19.5307 2.00000 33 -19.5062 2.00000 34 -19.4926 2.00000 35 -19.4796 2.00000 36 -19.4252 2.00000 37 -19.2586 2.00000 38 -19.2476 2.00000 39 -19.2059 2.00000 40 -19.1878 2.00000 41 -19.1789 2.00000 42 -19.1765 2.00000 43 -19.1495 2.00000 44 -19.1468 2.00000 45 -19.1348 2.00000 46 -19.1095 2.00000 47 -19.0820 2.00000 48 -19.0561 2.00000 49 -19.0477 2.00000 50 -19.0291 2.00000 51 -19.0053 2.00000 52 -18.9602 2.00000 53 -18.9362 2.00000 54 -18.9260 2.00000 55 -18.9127 2.00000 56 -18.8835 2.00000 57 -18.8693 2.00000 58 -18.8673 2.00000 59 -18.8381 2.00000 60 -18.8147 2.00000 61 -18.7752 2.00000 62 -18.7502 2.00000 63 -13.4749 2.00000 64 -13.4740 2.00000 65 -13.0487 2.00000 66 -13.0485 2.00000 67 -12.9344 2.00000 68 -12.9326 2.00000 69 -12.8048 2.00000 70 -12.8003 2.00000 71 -11.6156 2.00000 72 -11.6155 2.00000 73 -11.5878 2.00000 74 -11.5848 2.00000 75 -11.5650 2.00000 76 -11.5647 2.00000 77 -11.3414 2.00000 78 -11.3410 2.00000 79 -11.2964 2.00000 80 -11.2948 2.00000 81 -11.2842 2.00000 82 -11.2841 2.00000 83 -11.1742 2.00000 84 -11.1641 2.00000 85 -11.1343 2.00000 86 -11.1286 2.00000 87 -11.1047 2.00000 88 -11.1005 2.00000 89 -11.0828 2.00000 90 -11.0807 2.00000 91 -11.0807 2.00000 92 -11.0789 2.00000 93 -11.0658 2.00000 94 -11.0644 2.00000 95 -9.4309 2.00000 96 -9.2269 2.00000 97 -9.2186 2.00000 98 -9.1801 2.00000 99 -9.0543 2.00000 100 -8.9461 2.00000 101 -8.9284 2.00000 102 -8.7204 2.00000 103 -8.0829 2.00000 104 -8.0673 2.00000 105 -7.8162 2.00000 106 -7.6938 2.00000 107 -7.6835 2.00000 108 -7.6472 2.00000 109 -7.6279 2.00000 110 -7.6218 2.00000 111 -7.5875 2.00000 112 -7.5819 2.00000 113 -7.4912 2.00000 114 -7.4778 2.00000 115 -7.4698 2.00000 116 -7.4334 2.00000 117 -7.4303 2.00000 118 -7.4204 2.00000 119 -7.3240 2.00000 120 -7.2777 2.00000 121 -7.2226 2.00000 122 -7.1876 2.00000 123 -7.1742 2.00000 124 -7.1331 2.00000 125 -7.0042 2.00000 126 -6.8870 2.00000 127 -6.8831 2.00000 128 -6.8703 2.00000 129 -6.7599 2.00000 130 -6.7251 2.00000 131 -6.7036 2.00000 132 -6.6048 2.00000 133 -6.6044 2.00000 134 -6.5908 2.00000 135 -6.5326 2.00000 136 -6.4900 2.00000 137 -6.3509 2.00000 138 -6.3420 2.00000 139 -6.3167 2.00000 140 -6.3033 2.00000 141 -6.2730 2.00000 142 -6.1798 2.00000 143 -6.1481 2.00000 144 -6.1311 2.00000 145 -5.9800 2.00000 146 -5.9226 2.00000 147 -5.7344 2.00000 148 -5.7285 2.00000 149 -5.3288 2.00000 150 -5.2592 2.00000 151 -5.2417 2.00000 152 -5.2044 2.00000 153 -5.2017 2.00000 154 -5.1480 2.00000 155 -4.9505 2.00000 156 -4.9109 2.00000 157 -4.7816 2.00000 158 -4.6717 2.00000 159 -4.6675 2.00000 160 -4.5736 2.00000 161 -4.4684 2.00000 162 -4.4578 2.00000 163 -4.4537 2.00000 164 -4.3991 2.00000 165 -4.2641 2.00000 166 -4.2474 2.00000 167 -4.1838 2.00000 168 -4.1429 2.00000 169 -3.7686 2.00000 170 -3.7491 2.00000 171 -3.7131 2.00000 172 -3.6219 2.00000 173 -3.5627 2.00000 174 -3.5077 2.00000 175 -3.4927 2.00000 176 -3.4177 2.00000 177 -3.4113 2.00000 178 -3.4042 2.00000 179 -3.3899 2.00000 180 -3.3804 2.00000 181 -3.2842 2.00000 182 -3.2813 2.00000 183 -3.2553 2.00000 184 -3.2203 2.00000 185 -3.2167 2.00000 186 -3.1539 2.00000 187 -3.1154 2.00000 188 -3.1081 2.00000 189 -3.0962 2.00000 190 -3.0933 2.00000 191 -3.0719 2.00000 192 -3.0470 2.00000 193 -3.0160 2.00000 194 -2.9603 2.00000 195 -2.9564 2.00000 196 -2.8657 2.00000 197 -2.8603 2.00000 198 -2.8259 2.00000 199 -2.8230 2.00000 200 -2.7965 2.00000 201 -2.7331 2.00000 202 -2.7219 2.00000 203 -2.6632 2.00000 204 -2.6601 2.00000 205 -2.6325 2.00000 206 -2.5761 2.00000 207 -2.5710 2.00000 208 -2.5468 2.00000 209 -2.4222 2.00000 210 -2.3447 2.00000 211 -2.3361 2.00000 212 -2.2884 2.00000 213 -2.2502 2.00000 214 -2.2452 2.00000 215 -2.2137 2.00000 216 -2.1102 2.00000 217 -2.1092 2.00000 218 -2.0556 2.00000 219 -1.9626 2.00000 220 -1.9194 2.00000 221 -1.8925 2.00000 222 -1.8205 2.00000 223 -1.8102 2.00000 224 -1.7924 2.00000 225 -1.7897 2.00000 226 -1.7684 2.00000 227 -1.7074 2.00000 228 -1.6574 2.00000 229 -1.6571 2.00000 230 -1.6276 2.00000 231 -1.6200 2.00000 232 -1.5944 2.00000 233 -1.5883 2.00000 234 -1.5480 2.00000 235 -1.5008 2.00000 236 -1.4558 2.00000 237 -1.3620 2.00000 238 -1.3315 2.00000 239 -1.3258 2.00000 240 -1.2984 2.00000 241 -1.2841 2.00000 242 -1.2661 2.00000 243 -1.2654 2.00000 244 -1.2005 2.00000 245 -1.1970 2.00000 246 -1.1764 2.00000 247 -1.1505 2.00000 248 -1.1316 2.00000 249 -1.1198 2.00000 250 -1.0884 2.00000 251 -1.0422 2.00000 252 -1.0258 2.00000 253 -1.0004 2.00000 254 -0.9897 2.00000 255 -0.9789 2.00000 256 -0.9692 2.00000 257 -0.9351 2.00000 258 -0.9293 2.00000 259 -0.9109 2.00000 260 -0.9058 2.00000 261 -0.8998 2.00000 262 -0.8876 2.00000 263 -0.8624 2.00000 264 -0.8603 2.00000 265 -0.8545 2.00000 266 -0.8232 2.00000 267 -0.8117 2.00000 268 -0.8101 2.00000 269 -0.7999 2.00000 270 -0.7705 2.00000 271 -0.7608 2.00000 272 -0.7311 2.00000 273 -0.6843 2.00000 274 -0.6592 2.00000 275 -0.6184 2.00000 276 -0.5831 2.00000 277 -0.5491 2.00000 278 -0.5153 2.00000 279 -0.4202 2.00000 280 -0.4163 2.00000 281 5.4142 0.00000 282 5.6757 0.00000 283 5.8678 0.00000 284 5.9654 0.00000 285 5.9985 0.00000 286 6.2175 0.00000 287 6.5059 0.00000 288 6.7018 0.00000 289 6.8668 0.00000 290 6.8966 0.00000 291 7.1055 0.00000 292 7.1284 0.00000 293 7.1932 0.00000 294 7.3132 0.00000 295 7.3340 0.00000 296 7.3383 0.00000 297 7.3644 0.00000 298 7.4147 0.00000 299 7.4496 0.00000 300 7.5376 0.00000 301 7.5660 0.00000 302 7.7105 0.00000 303 7.7318 0.00000 304 7.7603 0.00000 305 7.7868 0.00000 306 7.8040 0.00000 307 7.8053 0.00000 308 7.8507 0.00000 309 7.8911 0.00000 310 7.9535 0.00000 311 7.9967 0.00000 312 8.0420 0.00000 313 8.0686 0.00000 314 8.0797 0.00000 315 8.0970 0.00000 316 8.1107 0.00000 317 8.1597 0.00000 318 8.2180 0.00000 319 8.2192 0.00000 320 8.2480 0.00000 321 8.2571 0.00000 322 8.2615 0.00000 323 8.3148 0.00000 324 8.3362 0.00000 325 8.4183 0.00000 326 8.4639 0.00000 327 8.5217 0.00000 328 8.5745 0.00000 329 8.5845 0.00000 330 8.5899 0.00000 331 8.6092 0.00000 332 8.6361 0.00000 333 8.6490 0.00000 334 8.7061 0.00000 335 8.7303 0.00000 336 8.7584 0.00000 337 8.7800 0.00000 338 8.8293 0.00000 339 8.8519 0.00000 340 8.8754 0.00000 341 8.8894 0.00000 342 8.9150 0.00000 343 8.9574 0.00000 344 9.0472 0.00000 345 9.0585 0.00000 346 9.0592 0.00000 347 9.1665 0.00000 348 9.1708 0.00000 349 9.2154 0.00000 350 9.2163 0.00000 351 9.2678 0.00000 352 9.2786 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.128 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.128 -2.145 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.752 -0.000 -0.000 -16.505 -0.000 -0.000 -0.000 -0.001 -0.000 -16.756 0.001 -0.000 -16.509 0.001 -0.002 -0.002 -0.000 0.001 -16.756 -0.000 0.001 -16.509 -0.000 -0.000 -16.505 -0.000 -0.000 -16.255 -0.000 -0.000 -0.000 -0.001 -0.000 -16.509 0.001 -0.000 -16.258 0.001 -0.002 -0.002 -0.000 0.001 -16.509 -0.000 0.001 -16.259 -0.000 -0.000 -0.003 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.002 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.011 -0.040 0.000 0.012 0.040 0.000 0.000 0.000 -0.001 0.001 -0.006 0.218 0.000 0.082 0.063 0.000 -0.073 -0.040 0.000 0.000 0.001 -0.001 -0.003 0.000 0.000 3.458 0.000 0.000 -1.416 0.000 -0.000 0.039 0.006 0.000 0.000 0.000 -0.011 0.082 0.000 3.221 -0.014 0.000 -1.223 0.023 0.000 0.000 0.036 -0.009 -0.006 -0.040 0.063 0.000 -0.014 3.190 0.000 0.023 -1.194 0.000 0.000 -0.025 -0.014 0.002 0.000 0.000 -1.416 0.000 0.000 1.387 0.000 -0.000 -0.030 -0.005 0.000 0.000 0.000 0.012 -0.073 0.000 -1.223 0.023 0.000 1.235 -0.031 0.000 0.000 -0.030 0.012 0.005 0.040 -0.040 -0.000 0.023 -1.194 -0.000 -0.031 1.208 0.000 0.000 0.020 0.012 0.001 0.000 0.000 0.039 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.005 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.000 0.001 0.000 0.036 -0.025 0.000 -0.030 0.020 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.009 -0.014 0.000 0.012 0.012 0.000 0.000 0.001 0.003 -0.000 0.001 -0.003 0.000 -0.006 0.002 0.000 0.005 0.001 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2986121 Edisp (eV): -12.58982 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.36646 1156.36646 1156.36646 Ewald -5392.14199 -8130.94340 -7473.80189 0.00000 0.00000 373.26519 Hartree 5809.07208 3985.24836 4276.27527 0.00001 0.00001 316.94223 E(xc) -2509.46309 -2514.30219 -2511.56057 0.00016 0.00002 0.86298 Local -8693.85529 -4323.86482 -5127.95972 0.00160 -0.00005 -699.17044 n-local -687.28497 -696.11407 -690.72430 -0.01433 0.00017 -2.25998 augment 156.97979 168.89677 158.74147 0.00027 0.00062 1.74381 Kinetic 10172.99394 10369.45771 10226.81866 0.06322 0.00296 8.36282 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.59503 -14.67675 -13.83649 -0.00000 0.00000 0.45310 ------------------------------------------------------------------------------------- Total -0.92810 0.06808 0.31888 0.00000 0.00000 0.19970 in kB -0.99581 0.07304 0.34214 0.00000 0.00000 0.21427 external pressure = -0.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.24 direct lattice vectors reciprocal lattice vectors 19.715728488 0.000000000 -0.184322285 0.050765968 -0.062459614 0.004817870 9.857864244 8.005172701 -0.092161142 0.000000000 0.124919229 0.000000000 -0.898698594 0.000000000 9.469599834 0.000988141 0.000000000 0.105694861 length of vectors 19.716590083 12.699164189 9.512149083 0.080632492 0.124919229 0.105699480 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.456E-05 0.579E+02 0.129E+03 0.284E-11 -.582E+02 0.964E+00 0.136E-19 0.359E+00 -.525E-02 0.613E-06 -.391E-02 0.130E+03 -.456E-05 -.579E+02 -.129E+03 -.628E-11 0.582E+02 -.964E+00 -.136E-19 -.359E+00 0.525E-02 -.613E-06 0.391E-02 -.141E+03 0.179E-05 0.790E+02 0.141E+03 0.227E-11 -.786E+02 0.625E+00 0.000E+00 -.348E+00 0.523E-02 -.674E-06 -.206E-02 0.141E+03 -.179E-05 -.790E+02 -.141E+03 -.334E-11 0.786E+02 -.625E+00 0.000E+00 0.348E+00 -.523E-02 0.674E-06 0.206E-02 -.320E+02 -.726E+02 -.703E+02 0.315E+02 0.721E+02 0.707E+02 0.546E+00 0.503E+00 -.349E+00 -.437E-02 0.909E-03 0.343E-02 0.320E+02 -.726E+02 0.703E+02 -.315E+02 0.721E+02 -.707E+02 -.546E+00 0.503E+00 0.349E+00 0.437E-02 0.909E-03 -.343E-02 0.320E+02 0.726E+02 0.703E+02 -.315E+02 -.721E+02 -.707E+02 -.546E+00 -.503E+00 0.349E+00 0.437E-02 -.909E-03 -.343E-02 -.320E+02 0.726E+02 -.703E+02 0.315E+02 -.721E+02 0.707E+02 0.546E+00 -.503E+00 -.349E+00 -.437E-02 -.909E-03 0.343E-02 -.744E-12 0.197E-13 -.210E-11 -.685E-12 0.925E-12 -.471E-13 -.840E-25 0.000E+00 0.000E+00 0.393E-12 0.167E-12 0.773E-12 0.217E-13 0.941E-15 0.116E-13 -.187E-12 -.172E-12 -.424E-13 -.646E-25 0.000E+00 0.103E-24 0.610E-12 0.348E-12 0.126E-12 -.264E-13 -.426E-13 -.115E-13 -.378E-11 0.762E-11 0.158E-11 0.388E-25 0.000E+00 0.000E+00 -.741E-12 -.321E-13 0.840E-12 -.512E-12 -.485E-12 0.191E-11 -.163E-12 0.170E-12 0.784E-15 0.258E-25 0.000E+00 0.000E+00 -.550E-12 -.150E-12 0.374E-12 0.370E+01 -.587E+00 0.246E+01 -.363E+01 0.805E+00 -.278E+01 -.615E-01 -.189E+00 0.300E+00 0.356E-03 0.244E-02 -.330E-03 -.370E+01 -.587E+00 -.246E+01 0.363E+01 0.805E+00 0.278E+01 0.615E-01 -.189E+00 -.300E+00 -.356E-03 0.244E-02 0.330E-03 -.370E+01 0.587E+00 -.246E+01 0.363E+01 -.805E+00 0.278E+01 0.615E-01 0.189E+00 -.300E+00 -.356E-03 -.244E-02 0.330E-03 0.370E+01 0.587E+00 0.246E+01 -.363E+01 -.805E+00 -.278E+01 -.615E-01 0.189E+00 0.300E+00 0.356E-03 -.244E-02 -.330E-03 -.521E+02 0.299E+00 -.949E+01 0.511E+02 -.265E+01 0.950E+01 0.112E+01 0.230E+01 -.471E-02 -.694E-02 0.410E-02 -.216E-02 0.521E+02 0.299E+00 0.949E+01 -.511E+02 -.265E+01 -.950E+01 -.112E+01 0.230E+01 0.471E-02 0.694E-02 0.410E-02 0.216E-02 0.521E+02 -.299E+00 0.949E+01 -.511E+02 0.265E+01 -.950E+01 -.112E+01 -.230E+01 0.471E-02 0.694E-02 -.410E-02 0.216E-02 -.521E+02 -.299E+00 -.949E+01 0.511E+02 0.265E+01 0.950E+01 0.112E+01 -.230E+01 -.471E-02 -.694E-02 -.410E-02 -.216E-02 0.561E+02 -.994E+01 0.175E+01 -.586E+02 0.113E+02 -.148E+01 0.244E+01 -.147E+01 -.292E+00 0.713E-03 0.366E-02 -.694E-03 -.561E+02 -.994E+01 -.175E+01 0.586E+02 0.113E+02 0.148E+01 -.244E+01 -.147E+01 0.292E+00 -.714E-03 0.366E-02 0.695E-03 -.561E+02 0.994E+01 -.175E+01 0.586E+02 -.113E+02 0.148E+01 -.244E+01 0.147E+01 0.292E+00 -.713E-03 -.366E-02 0.694E-03 0.561E+02 0.994E+01 0.175E+01 -.586E+02 -.113E+02 -.148E+01 0.244E+01 0.147E+01 -.292E+00 0.714E-03 -.366E-02 -.695E-03 -.887E+01 -.317E-07 -.500E+02 0.851E+01 -.861E-12 0.503E+02 0.317E+00 0.000E+00 -.288E+00 0.277E-02 -.595E-06 -.316E-02 0.887E+01 0.317E-07 0.500E+02 -.851E+01 -.201E-11 -.503E+02 -.317E+00 0.000E+00 0.288E+00 -.277E-02 0.595E-06 0.316E-02 0.136E+02 -.220E-06 0.449E+02 -.138E+02 -.976E-11 -.454E+02 0.155E+00 0.000E+00 0.523E+00 0.474E-02 -.266E-06 0.468E-03 -.136E+02 0.220E-06 -.449E+02 0.138E+02 0.712E-11 0.454E+02 -.155E+00 0.000E+00 -.523E+00 -.474E-02 0.266E-06 -.468E-03 0.212E+02 -.796E+02 0.340E+02 -.215E+02 0.797E+02 -.344E+02 0.307E+00 -.112E+00 0.423E+00 -.307E-02 0.127E-02 -.193E-03 -.212E+02 -.796E+02 -.340E+02 0.215E+02 0.797E+02 0.344E+02 -.307E+00 -.112E+00 -.423E+00 0.307E-02 0.127E-02 0.193E-03 -.212E+02 0.796E+02 -.340E+02 0.215E+02 -.797E+02 0.344E+02 -.307E+00 0.112E+00 -.423E+00 0.307E-02 -.127E-02 0.193E-03 0.212E+02 0.796E+02 0.340E+02 -.215E+02 -.797E+02 -.344E+02 0.307E+00 0.112E+00 0.423E+00 -.307E-02 -.127E-02 -.193E-03 0.209E+02 -.222E+03 0.107E+03 -.319E+02 0.257E+03 -.128E+03 0.110E+02 -.351E+02 0.205E+02 -.315E-02 0.926E-02 -.952E-03 -.209E+02 -.222E+03 -.107E+03 0.319E+02 0.257E+03 0.128E+03 -.110E+02 -.351E+02 -.205E+02 0.315E-02 0.926E-02 0.952E-03 -.209E+02 0.222E+03 -.107E+03 0.319E+02 -.257E+03 0.128E+03 -.110E+02 0.351E+02 -.205E+02 0.315E-02 -.926E-02 0.952E-03 0.209E+02 0.222E+03 0.107E+03 -.319E+02 -.257E+03 -.128E+03 0.110E+02 0.351E+02 0.205E+02 -.315E-02 -.926E-02 -.952E-03 0.122E+02 0.222E+03 0.106E+03 -.208E+02 -.259E+03 -.129E+03 0.869E+01 0.372E+02 0.224E+02 -.237E-02 0.600E-02 0.120E-02 -.122E+02 0.222E+03 -.106E+03 0.208E+02 -.259E+03 0.129E+03 -.869E+01 0.372E+02 -.224E+02 0.237E-02 0.600E-02 -.120E-02 -.122E+02 -.222E+03 -.106E+03 0.208E+02 0.259E+03 0.129E+03 -.869E+01 -.372E+02 -.224E+02 0.237E-02 -.600E-02 -.120E-02 0.122E+02 -.222E+03 0.106E+03 -.208E+02 0.259E+03 -.129E+03 0.869E+01 -.372E+02 0.224E+02 -.237E-02 -.600E-02 0.120E-02 0.353E+02 0.147E+02 -.235E+03 -.489E+02 -.163E+02 0.276E+03 0.137E+02 0.149E+01 -.410E+02 -.388E-02 0.501E-02 -.670E-03 -.353E+02 0.147E+02 0.235E+03 0.489E+02 -.163E+02 -.276E+03 -.137E+02 0.149E+01 0.410E+02 0.387E-02 0.501E-02 0.670E-03 -.353E+02 -.147E+02 0.235E+03 0.489E+02 0.163E+02 -.276E+03 -.137E+02 -.149E+01 0.410E+02 0.388E-02 -.501E-02 0.670E-03 0.353E+02 -.147E+02 -.235E+03 -.489E+02 0.163E+02 0.276E+03 0.137E+02 -.149E+01 -.410E+02 -.387E-02 -.501E-02 -.670E-03 -.926E+01 -.201E+03 0.100E+03 0.698E+00 0.235E+03 -.116E+03 0.865E+01 -.340E+02 0.165E+02 -.127E-02 0.509E-03 -.163E-02 0.926E+01 -.201E+03 -.100E+03 -.698E+00 0.235E+03 0.116E+03 -.865E+01 -.340E+02 -.165E+02 0.127E-02 0.509E-03 0.163E-02 0.926E+01 0.201E+03 -.100E+03 -.698E+00 -.235E+03 0.116E+03 -.865E+01 0.340E+02 -.165E+02 0.127E-02 -.509E-03 0.163E-02 -.926E+01 0.201E+03 0.100E+03 0.698E+00 -.235E+03 -.116E+03 0.865E+01 0.340E+02 0.165E+02 -.127E-02 -.509E-03 -.163E-02 0.278E+01 0.187E+03 0.108E+03 -.118E+02 -.220E+03 -.125E+03 0.907E+01 0.324E+02 0.168E+02 -.309E-03 0.502E-02 -.329E-02 -.278E+01 0.187E+03 -.108E+03 0.118E+02 -.220E+03 0.125E+03 -.907E+01 0.324E+02 -.168E+02 0.309E-03 0.502E-02 0.329E-02 -.278E+01 -.187E+03 -.108E+03 0.118E+02 0.220E+03 0.125E+03 -.907E+01 -.324E+02 -.168E+02 0.309E-03 -.502E-02 0.329E-02 0.278E+01 -.187E+03 0.108E+03 -.118E+02 0.220E+03 -.125E+03 0.907E+01 -.324E+02 0.168E+02 -.309E-03 -.502E-02 -.329E-02 0.215E+02 -.247E+02 -.210E+03 -.337E+02 0.272E+02 0.249E+03 0.122E+02 -.250E+01 -.385E+02 -.450E-02 0.538E-02 -.376E-02 -.215E+02 -.247E+02 0.210E+03 0.337E+02 0.272E+02 -.249E+03 -.122E+02 -.250E+01 0.385E+02 0.450E-02 0.538E-02 0.376E-02 -.215E+02 0.247E+02 0.210E+03 0.337E+02 -.272E+02 -.249E+03 -.122E+02 0.250E+01 0.385E+02 0.450E-02 -.538E-02 0.376E-02 0.215E+02 0.247E+02 -.210E+03 -.337E+02 -.272E+02 0.249E+03 0.122E+02 0.250E+01 -.385E+02 -.450E-02 -.538E-02 -.376E-02 -.243E+03 -.510E+02 -.107E+02 0.283E+03 0.578E+02 0.144E+02 -.402E+02 -.676E+01 -.374E+01 -.253E-03 0.277E-02 0.732E-03 0.243E+03 -.510E+02 0.107E+02 -.283E+03 0.578E+02 -.144E+02 0.402E+02 -.676E+01 0.374E+01 0.252E-03 0.277E-02 -.732E-03 0.243E+03 0.510E+02 0.107E+02 -.283E+03 -.578E+02 -.144E+02 0.402E+02 0.676E+01 0.374E+01 0.253E-03 -.277E-02 -.732E-03 -.243E+03 0.510E+02 -.107E+02 0.283E+03 -.578E+02 0.144E+02 -.402E+02 0.676E+01 -.374E+01 -.252E-03 -.277E-02 0.732E-03 -.280E+03 0.127E+02 0.663E+01 0.327E+03 -.143E+02 -.601E+01 -.471E+02 0.154E+01 -.673E+00 0.437E-03 0.155E-02 -.272E-03 0.280E+03 0.127E+02 -.663E+01 -.327E+03 -.143E+02 0.601E+01 0.471E+02 0.154E+01 0.673E+00 -.438E-03 0.155E-02 0.272E-03 0.280E+03 -.127E+02 -.663E+01 -.327E+03 0.143E+02 0.601E+01 0.471E+02 -.154E+01 0.673E+00 -.437E-03 -.155E-02 0.272E-03 -.280E+03 -.127E+02 0.663E+01 0.327E+03 0.143E+02 -.601E+01 -.471E+02 -.154E+01 -.673E+00 0.438E-03 -.155E-02 -.272E-03 0.794E+01 0.131E-04 -.111E+03 -.346E+02 0.637E-12 0.861E+02 0.268E+02 0.000E+00 0.251E+02 -.465E-02 0.134E-07 -.169E-01 -.794E+01 -.131E-04 0.111E+03 0.346E+02 -.211E-11 -.861E+02 -.268E+02 0.000E+00 -.251E+02 0.465E-02 -.134E-07 0.169E-01 0.151E+01 0.364E-05 -.110E+03 -.501E+01 0.511E-11 0.774E+02 0.339E+01 0.000E+00 0.330E+02 0.187E-02 0.244E-06 -.475E-02 -.151E+01 -.364E-05 0.110E+03 0.501E+01 -.122E-11 -.774E+02 -.339E+01 0.000E+00 -.330E+02 -.187E-02 -.244E-06 0.475E-02 0.238E+02 0.544E+02 -.943E+01 -.285E+02 -.209E+02 0.157E+01 0.470E+01 -.335E+02 0.790E+01 0.312E-03 -.365E-02 -.276E-02 -.238E+02 0.544E+02 0.943E+01 0.285E+02 -.209E+02 -.157E+01 -.470E+01 -.335E+02 -.790E+01 -.312E-03 -.365E-02 0.276E-02 -.238E+02 -.544E+02 0.943E+01 0.285E+02 0.209E+02 -.157E+01 -.470E+01 0.335E+02 -.790E+01 -.312E-03 0.365E-02 0.276E-02 0.238E+02 -.544E+02 -.943E+01 -.285E+02 0.209E+02 0.157E+01 0.470E+01 0.335E+02 0.790E+01 0.312E-03 0.365E-02 -.276E-02 0.199E+02 -.109E+03 0.160E+03 -.548E+02 0.103E+03 -.179E+03 0.349E+02 0.668E+01 0.194E+02 0.102E-02 0.354E-02 -.835E-03 -.199E+02 -.109E+03 -.160E+03 0.548E+02 0.103E+03 0.179E+03 -.349E+02 0.668E+01 -.194E+02 -.102E-02 0.354E-02 0.835E-03 -.199E+02 0.109E+03 -.160E+03 0.548E+02 -.103E+03 0.179E+03 -.349E+02 -.668E+01 -.194E+02 -.102E-02 -.354E-02 0.835E-03 0.199E+02 0.109E+03 0.160E+03 -.548E+02 -.103E+03 -.179E+03 0.349E+02 -.668E+01 0.194E+02 0.102E-02 -.354E-02 -.835E-03 -.972E+01 0.677E+02 0.108E+03 -.138E+02 -.397E+02 -.120E+03 0.235E+02 -.280E+02 0.120E+02 -.233E-02 0.782E-02 -.143E-02 0.972E+01 0.677E+02 -.108E+03 0.138E+02 -.397E+02 0.120E+03 -.235E+02 -.280E+02 -.120E+02 0.234E-02 0.783E-02 0.143E-02 0.972E+01 -.677E+02 -.108E+03 0.138E+02 0.397E+02 0.120E+03 -.235E+02 0.280E+02 -.120E+02 0.233E-02 -.782E-02 0.143E-02 -.972E+01 -.677E+02 0.108E+03 -.138E+02 0.397E+02 -.120E+03 0.235E+02 0.280E+02 0.120E+02 -.234E-02 -.783E-02 -.143E-02 -.237E+02 0.280E+02 -.268E+02 0.443E+02 -.555E+01 0.393E+02 -.207E+02 -.225E+02 -.126E+02 0.201E-02 0.517E-02 -.941E-03 0.237E+02 0.280E+02 0.268E+02 -.443E+02 -.555E+01 -.393E+02 0.207E+02 -.225E+02 0.126E+02 -.201E-02 0.517E-02 0.941E-03 0.237E+02 -.280E+02 0.268E+02 -.443E+02 0.555E+01 -.393E+02 0.207E+02 0.225E+02 0.126E+02 -.201E-02 -.517E-02 0.941E-03 -.237E+02 -.280E+02 -.268E+02 0.443E+02 0.555E+01 0.393E+02 -.207E+02 0.225E+02 -.126E+02 0.201E-02 -.517E-02 -.941E-03 0.367E+02 0.411E-06 -.551E+02 -.634E+02 -.969E-12 0.315E+02 0.267E+02 0.271E-19 0.236E+02 -.473E-02 0.461E-06 0.422E-02 -.367E+02 -.411E-06 0.551E+02 0.634E+02 0.229E-11 -.315E+02 -.267E+02 -.271E-19 -.236E+02 0.473E-02 -.461E-06 -.422E-02 -.742E+02 0.542E-05 -.801E+01 0.817E+02 0.111E-12 0.683E+01 -.761E+01 0.424E-21 0.129E+01 0.867E-03 -.156E-07 -.105E-02 0.742E+02 -.542E-05 0.801E+01 -.817E+02 -.362E-12 -.683E+01 0.761E+01 -.424E-21 -.129E+01 -.867E-03 0.156E-07 0.105E-02 0.316E+00 0.679E-06 -.961E+02 -.763E+00 -.442E-13 0.104E+03 0.365E+00 0.847E-21 -.809E+01 -.129E-03 0.281E-07 0.630E-03 -.316E+00 -.679E-06 0.961E+02 0.763E+00 -.250E-12 -.104E+03 -.365E+00 -.847E-21 0.809E+01 0.129E-03 -.281E-07 -.630E-03 -.516E+02 0.359E-05 -.385E+02 0.582E+02 0.349E-12 0.414E+02 -.662E+01 0.000E+00 -.288E+01 -.942E-03 0.906E-07 -.302E-03 0.516E+02 -.359E-05 0.385E+02 -.582E+02 0.220E-12 -.414E+02 0.662E+01 0.000E+00 0.288E+01 0.942E-03 -.906E-07 0.302E-03 0.490E+02 -.428E-06 -.896E+02 -.542E+02 0.678E-12 0.962E+02 0.522E+01 0.424E-21 -.660E+01 -.638E-03 -.149E-07 0.561E-03 -.490E+02 0.428E-06 0.896E+02 0.542E+02 -.230E-12 -.962E+02 -.522E+01 -.424E-21 0.660E+01 0.638E-03 0.149E-07 -.561E-03 -.355E+02 0.292E+02 -.475E+02 0.399E+02 -.313E+02 0.525E+02 -.437E+01 0.207E+01 -.499E+01 0.661E-03 -.458E-03 0.367E-03 0.355E+02 0.292E+02 0.475E+02 -.399E+02 -.313E+02 -.525E+02 0.437E+01 0.207E+01 0.499E+01 -.661E-03 -.457E-03 -.367E-03 0.355E+02 -.292E+02 0.475E+02 -.399E+02 0.313E+02 -.525E+02 0.437E+01 -.207E+01 0.499E+01 -.661E-03 0.458E-03 -.367E-03 -.355E+02 -.292E+02 -.475E+02 0.399E+02 0.313E+02 0.525E+02 -.437E+01 -.207E+01 -.499E+01 0.661E-03 0.457E-03 0.367E-03 0.412E+02 0.657E+02 0.207E+02 -.455E+02 -.718E+02 -.230E+02 0.430E+01 0.610E+01 0.230E+01 0.696E-03 0.436E-03 0.257E-03 -.412E+02 0.657E+02 -.207E+02 0.455E+02 -.718E+02 0.230E+02 -.430E+01 0.610E+01 -.230E+01 -.696E-03 0.437E-03 -.257E-03 -.412E+02 -.657E+02 -.207E+02 0.455E+02 0.718E+02 0.230E+02 -.430E+01 -.610E+01 -.230E+01 -.696E-03 -.436E-03 -.257E-03 0.412E+02 -.657E+02 0.207E+02 -.455E+02 0.718E+02 -.230E+02 0.430E+01 -.610E+01 0.230E+01 0.696E-03 -.437E-03 0.257E-03 -.639E+02 -.180E+02 0.452E+02 0.711E+02 0.176E+02 -.486E+02 -.711E+01 0.411E+00 0.333E+01 -.824E-03 0.728E-03 0.732E-04 0.639E+02 -.180E+02 -.452E+02 -.711E+02 0.176E+02 0.486E+02 0.711E+01 0.411E+00 -.333E+01 0.824E-03 0.728E-03 -.732E-04 0.639E+02 0.180E+02 -.452E+02 -.711E+02 -.176E+02 0.486E+02 0.711E+01 -.411E+00 -.333E+01 0.824E-03 -.728E-03 -.732E-04 -.639E+02 0.180E+02 0.452E+02 0.711E+02 -.176E+02 -.486E+02 -.711E+01 -.411E+00 0.333E+01 -.824E-03 -.728E-03 0.732E-04 -.164E+02 -.458E+02 -.228E+02 0.175E+02 0.494E+02 0.296E+02 -.108E+01 -.356E+01 -.685E+01 -.934E-04 0.504E-03 -.321E-03 0.164E+02 -.458E+02 0.228E+02 -.175E+02 0.494E+02 -.296E+02 0.108E+01 -.356E+01 0.685E+01 0.933E-04 0.504E-03 0.321E-03 0.164E+02 0.458E+02 0.228E+02 -.175E+02 -.494E+02 -.296E+02 0.108E+01 0.356E+01 0.685E+01 0.934E-04 -.504E-03 0.321E-03 -.164E+02 0.458E+02 -.228E+02 0.175E+02 -.494E+02 0.296E+02 -.108E+01 0.356E+01 -.685E+01 -.933E-04 -.504E-03 -.321E-03 -.630E+02 0.366E+02 0.474E+02 0.695E+02 -.392E+02 -.516E+02 -.659E+01 0.250E+01 0.422E+01 0.341E-03 0.776E-03 0.238E-04 0.630E+02 0.366E+02 -.474E+02 -.695E+02 -.392E+02 0.516E+02 0.659E+01 0.250E+01 -.422E+01 -.341E-03 0.776E-03 -.238E-04 0.630E+02 -.366E+02 -.474E+02 -.695E+02 0.392E+02 0.516E+02 0.659E+01 -.250E+01 -.422E+01 -.341E-03 -.776E-03 -.238E-04 -.630E+02 -.366E+02 0.474E+02 0.695E+02 0.392E+02 -.516E+02 -.659E+01 -.250E+01 0.422E+01 0.341E-03 -.776E-03 0.238E-04 0.368E+01 0.563E+02 -.264E+02 -.507E+01 -.616E+02 0.325E+02 0.149E+01 0.534E+01 -.607E+01 0.121E-03 0.702E-03 0.558E-03 -.368E+01 0.563E+02 0.264E+02 0.507E+01 -.616E+02 -.325E+02 -.149E+01 0.534E+01 0.607E+01 -.121E-03 0.702E-03 -.558E-03 -.368E+01 -.563E+02 0.264E+02 0.507E+01 0.616E+02 -.325E+02 -.149E+01 -.534E+01 0.607E+01 -.121E-03 -.702E-03 -.558E-03 0.368E+01 -.563E+02 -.264E+02 -.507E+01 0.616E+02 0.325E+02 0.149E+01 -.534E+01 -.607E+01 0.121E-03 -.702E-03 0.558E-03 -.599E+01 0.792E+02 -.236E+01 0.688E+01 -.869E+02 0.167E+01 -.920E+00 0.766E+01 0.651E+00 0.523E-03 0.136E-03 -.494E-04 0.599E+01 0.792E+02 0.236E+01 -.688E+01 -.869E+02 -.167E+01 0.920E+00 0.766E+01 -.651E+00 -.523E-03 0.136E-03 0.494E-04 0.599E+01 -.792E+02 0.236E+01 -.688E+01 0.869E+02 -.167E+01 0.920E+00 -.766E+01 -.651E+00 -.523E-03 -.136E-03 0.494E-04 -.599E+01 -.792E+02 -.236E+01 0.688E+01 0.869E+02 0.167E+01 -.920E+00 -.766E+01 0.651E+00 0.523E-03 -.136E-03 -.494E-04 0.443E+02 -.106E+02 0.200E+02 -.510E+02 0.122E+02 -.237E+02 0.674E+01 -.167E+01 0.369E+01 -.342E-03 0.920E-03 -.263E-03 -.443E+02 -.106E+02 -.200E+02 0.510E+02 0.122E+02 0.237E+02 -.674E+01 -.167E+01 -.369E+01 0.342E-03 0.920E-03 0.263E-03 -.443E+02 0.106E+02 -.200E+02 0.510E+02 -.122E+02 0.237E+02 -.674E+01 0.167E+01 -.369E+01 0.342E-03 -.920E-03 0.263E-03 0.443E+02 0.106E+02 0.200E+02 -.510E+02 -.122E+02 -.237E+02 0.674E+01 0.167E+01 0.369E+01 -.342E-03 -.920E-03 -.263E-03 -.580E+02 -.226E-05 0.122E+02 0.651E+02 -.213E-12 -.144E+02 -.704E+01 0.000E+00 0.219E+01 -.840E-03 0.104E-06 0.403E-03 0.580E+02 0.226E-05 -.122E+02 -.651E+02 0.218E-12 0.144E+02 0.704E+01 0.000E+00 -.219E+01 0.840E-03 -.104E-06 -.403E-03 0.164E+02 0.492E-06 -.799E+02 -.171E+02 -.351E-12 0.881E+02 0.691E+00 0.424E-21 -.811E+01 -.858E-03 0.848E-07 0.341E-03 -.164E+02 -.492E-06 0.799E+02 0.171E+02 0.481E-12 -.881E+02 -.691E+00 -.424E-21 0.811E+01 0.858E-03 -.848E-07 -.341E-03 ----------------------------------------------------------------------------------------------- 0.775E-10 -.225E-09 -.465E-09 -.711E-13 0.376E-13 0.767E-12 0.622E-14 -.977E-14 0.000E+00 0.394E-11 0.137E-10 0.303E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32832 0.00000 3.86187 0.012773 -0.000000 0.040986 5.48871 0.00000 5.42341 -0.012773 -0.000000 -0.040986 2.90626 0.00000 8.65084 -0.040097 -0.000000 0.023980 15.91077 0.00000 0.63444 0.040097 -0.000000 -0.023980 22.78476 4.95162 7.77157 0.044588 -0.009973 -0.006745 15.74800 4.95162 1.32938 -0.044588 -0.009973 0.006745 5.89014 3.05355 1.42155 -0.044588 0.009973 0.006745 12.92689 3.05355 7.86373 0.044588 0.009973 -0.006745 9.40851 0.00000 4.64264 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.47958 4.00259 4.68872 0.000000 -0.000000 -0.000000 14.33745 4.00259 4.59656 0.000000 -0.000000 -0.000000 19.49661 3.99392 2.18379 0.018371 0.010201 -0.030636 19.03615 3.99392 6.91717 -0.018371 0.010201 0.030636 9.17829 4.01125 7.00933 -0.018371 -0.010201 0.030636 9.63874 4.01125 2.27595 0.018371 -0.010201 -0.030636 21.16293 5.28107 4.69386 0.052756 -0.051597 0.021586 17.36983 5.28107 4.40709 -0.052756 -0.051597 -0.021586 7.51197 2.72410 4.49926 -0.052756 0.051597 -0.021586 11.30506 2.72410 4.78602 0.052756 0.051597 0.021586 16.90662 2.71421 9.16631 -0.014083 -0.087632 -0.031214 21.62613 2.71421 -0.06536 0.014083 -0.087632 0.031214 11.76827 5.29096 0.02681 0.014083 0.087632 0.031214 7.04876 5.29096 9.25847 -0.014083 0.087632 -0.031214 3.90687 0.00000 2.46370 -0.035826 -0.000000 -0.016180 14.91016 0.00000 6.82158 0.035826 -0.000000 0.016180 2.12654 0.00000 5.51784 -0.005905 -0.000000 0.014683 16.69049 0.00000 3.76743 0.005905 -0.000000 -0.014683 23.21542 6.21486 1.09233 -0.003044 0.007744 0.006100 15.31734 6.21486 8.00862 0.003044 0.007744 -0.006100 5.45947 1.79031 8.10078 0.003044 -0.007744 -0.006100 13.35756 1.79031 1.18449 -0.003044 -0.007744 0.006100 20.24926 3.81039 8.52991 0.009232 0.062204 -0.058662 18.28350 3.81039 0.57104 -0.009232 0.062204 0.058662 8.42564 4.19478 0.66320 -0.009232 -0.062204 0.058662 10.39139 4.19478 8.62207 0.009232 -0.062204 -0.058662 20.76100 4.17139 3.81199 0.009689 0.032536 0.023268 17.77175 4.17139 5.28897 -0.009689 0.032536 -0.023268 7.91389 3.83378 5.38113 -0.009689 -0.032536 -0.023268 10.90314 3.83378 3.90415 0.009689 -0.032536 0.023268 20.59339 5.09572 6.04533 0.008933 0.001183 -0.058944 17.93937 5.09572 3.05562 -0.008933 0.001183 0.058944 8.08151 2.90946 3.14778 -0.008933 -0.001183 0.058944 10.73552 2.90946 6.13750 0.008933 -0.001183 -0.058944 20.70677 6.58901 4.10539 0.036531 -0.009499 0.022625 17.82599 6.58901 4.99557 -0.036531 -0.009499 -0.022625 7.96812 1.41616 5.08773 -0.036531 0.009499 -0.022625 10.84891 1.41616 4.19755 0.036531 0.009499 0.022625 20.21547 1.39853 8.87804 -0.010569 0.008487 0.005887 18.31728 1.39853 0.22292 0.010569 0.008487 -0.005887 8.45942 6.60664 0.31508 0.010569 -0.008487 -0.005887 10.35761 6.60664 8.97020 -0.010569 -0.008487 0.005887 21.10052 2.93236 1.31720 0.015518 0.018691 0.016109 17.43224 2.93236 7.78375 -0.015518 0.018691 -0.016109 7.57438 5.07281 7.87592 -0.015518 -0.018691 -0.016109 11.24265 5.07281 1.40936 0.015518 -0.018691 0.016109 22.65159 5.36489 4.78945 -0.084479 0.050397 0.017982 15.88117 5.36489 4.31151 0.084479 0.050397 -0.017982 6.02330 2.64028 4.40367 0.084479 -0.050397 -0.017982 12.79373 2.64028 4.88161 -0.084479 -0.050397 0.017982 3.37994 2.66540 0.12543 0.033646 0.017147 -0.020599 15.43709 2.66540 9.15985 -0.033646 0.017147 0.020599 25.29496 5.33977 9.06769 -0.033646 -0.017147 0.020599 13.23780 5.33977 0.03327 0.033646 -0.017147 -0.020599 0.80218 0.00000 2.06438 0.142463 -0.000000 0.223204 18.01485 0.00000 7.22089 -0.142463 -0.000000 -0.223204 9.95538 0.00000 6.59150 -0.099265 -0.000000 0.052810 8.86165 0.00000 2.69377 0.099265 -0.000000 -0.052810 3.55660 2.76090 6.07931 0.012929 -0.010882 0.004675 15.26043 2.76090 3.20597 -0.012929 -0.010882 -0.004675 25.11829 5.24427 3.11380 -0.012929 0.010882 -0.004675 13.41447 5.24427 5.98715 0.012929 0.010882 0.004675 20.22455 5.81337 1.49778 -0.067897 0.013304 0.010731 18.30821 5.81337 7.60317 0.067897 0.013304 -0.010731 8.45034 2.19180 7.69533 0.067897 -0.013304 -0.010731 10.36669 2.19180 1.58995 -0.067897 -0.013304 0.010731 19.55014 2.15129 6.11663 -0.020701 -0.003146 0.002985 18.98262 2.15129 2.98433 0.020701 -0.003146 -0.002985 9.12476 5.85388 3.07649 0.020701 0.003146 -0.002985 9.69227 5.85388 6.20879 -0.020701 0.003146 0.002985 3.58392 2.97591 3.17679 -0.051301 0.008815 -0.045975 15.23311 2.97591 6.10849 0.051301 0.008815 0.045975 25.09097 5.02926 6.01633 0.051301 -0.008815 0.045975 13.44179 5.02926 3.08462 -0.051301 -0.008815 -0.045975 12.16849 0.00000 7.91440 -0.029463 -0.000000 0.029273 6.64854 0.00000 1.37088 0.029463 -0.000000 -0.029273 1.78285 0.00000 1.91010 -0.099279 -0.000000 0.049092 17.03418 0.00000 7.37518 0.099279 -0.000000 -0.049092 0.76108 0.00000 3.04773 -0.093049 -0.000000 -0.237347 18.05595 0.00000 6.23755 0.093049 -0.000000 0.237347 10.86772 0.00000 7.00495 0.008107 -0.000000 -0.014010 7.94931 0.00000 2.28033 -0.008107 -0.000000 0.014010 9.35613 0.00000 7.35717 -0.012490 -0.000000 -0.004952 9.46090 0.00000 1.92810 0.012490 -0.000000 0.004952 4.18508 2.43509 6.79715 -0.027309 -0.004268 -0.017641 14.63195 2.43509 2.48812 0.027309 -0.004268 0.017641 24.48981 5.57008 2.39596 0.027309 0.004268 0.017641 14.04295 5.57008 6.70499 -0.027309 0.004268 -0.017641 3.02722 1.97544 5.79944 0.003661 -0.000427 -0.004352 15.78981 1.97544 3.48584 -0.003661 -0.000427 0.004352 25.64768 6.02973 3.39368 -0.003661 0.000427 0.004352 12.88508 6.02973 5.70728 0.003661 0.000427 -0.004352 21.12775 5.76496 1.10166 0.026823 -0.004762 -0.048345 17.40501 5.76496 7.99930 -0.026823 -0.004762 0.048345 7.54714 2.24021 8.09146 -0.026823 0.004762 0.048345 11.26989 2.24021 1.19382 0.026823 0.004762 -0.048345 20.38433 6.26138 2.36581 0.000635 0.005291 -0.043275 18.14843 6.26138 6.73514 -0.000635 0.005291 0.043275 8.29057 1.74379 6.82731 -0.000635 -0.005291 0.043275 10.52646 1.74379 2.45797 0.000635 -0.005291 -0.043275 20.34352 1.84292 5.63407 -0.036083 0.014615 0.002454 18.18923 1.84292 3.46688 0.036083 0.014615 -0.002454 8.33137 6.16226 3.55904 0.036083 -0.014615 -0.002454 10.48566 6.16226 5.72624 -0.036083 -0.014615 0.002454 19.39519 1.50126 6.83315 0.090998 0.077775 -0.001783 19.13757 1.50126 2.26780 -0.090998 0.077775 0.001783 9.27970 6.50391 2.35997 -0.090998 -0.077775 0.001783 9.53733 6.50391 6.92531 0.090998 -0.077775 -0.001783 3.69276 1.99695 3.08794 -0.007916 0.015591 -0.029069 15.12427 1.99695 6.19734 0.007916 0.015591 0.029069 24.98213 6.00822 6.10518 0.007916 -0.015591 0.029069 13.55062 6.00822 2.99578 -0.007916 -0.015591 -0.029069 22.44899 3.17138 2.52528 0.028603 -0.017638 0.006779 16.08377 3.17138 6.57568 -0.028603 -0.017638 -0.006779 6.22590 4.83379 6.66784 -0.028603 0.017638 -0.006779 12.59113 4.83379 2.61744 0.028603 0.017638 0.006779 13.12623 0.00000 7.64638 -0.027624 -0.000000 0.001606 5.69080 0.00000 1.63890 0.027624 -0.000000 -0.001606 12.11008 0.00000 8.89367 0.042576 -0.000000 -0.003418 6.70695 0.00000 0.39161 -0.042576 -0.000000 0.003418 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6618851014 eV energy without entropy= -688.6618851014 energy(sigma->0) = -688.66188510 d Force = 0.4334870E-02[ 0.128E-02, 0.739E-02] d Energy = 0.4321790E-02 0.131E-04 d Force =-0.2616742E+01[-0.259E+01,-0.264E+01] d Ewald = 0.1919766E+01-0.454E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4895617E-02 (-0.2445691E+00) number of electron 560.0000017 magnetization augmentation part 35.1284853 magnetization free energy = -0.676067169709E+03 energy without entropy= -0.676067169709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.4025981E-02 (-0.5614118E-02) number of electron 560.0000017 magnetization augmentation part 35.1441552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0941 1.0941 free energy = -0.676071195690E+03 energy without entropy= -0.676071195690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.4370221E-03 (-0.2058564E-03) number of electron 560.0000017 magnetization augmentation part 35.1485262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4801 1.0146 1.9455 free energy = -0.676070758668E+03 energy without entropy= -0.676070758668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3328484E-04 (-0.7806711E-04) number of electron 560.0000017 magnetization augmentation part 35.1463132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4255 2.2970 0.9897 0.9897 free energy = -0.676070725383E+03 energy without entropy= -0.676070725383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) :-0.5241360E-05 (-0.1147054E-04) number of electron 560.0000017 magnetization augmentation part 35.1452003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 2.3566 1.1381 1.1381 0.8493 free energy = -0.676070730625E+03 energy without entropy= -0.676070730625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) :-0.3602130E-05 (-0.2856044E-05) number of electron 560.0000017 magnetization augmentation part 35.1452003 magnetization free energy = -0.676070734227E+03 energy without entropy= -0.676070734227E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3673 2 -35.3673 3 -35.0645 4 -35.0645 5 -34.8485 6 -34.8485 7 -34.8485 8 -34.8485 9 -38.8282 10 -39.3483 11 -38.8230 12 -38.8230 13 -38.7960 14 -38.7960 15 -38.7960 16 -38.7960 17 -94.9714 18 -94.9714 19 -94.9714 20 -94.9714 21 -94.7098 22 -94.7098 23 -94.7098 24 -94.7098 25 -93.7878 26 -93.7878 27 -93.4958 28 -93.4958 29 -93.1604 30 -93.1604 31 -93.1604 32 -93.1604 33 -74.2768 34 -74.2768 35 -74.2768 36 -74.2768 37 -74.4304 38 -74.4304 39 -74.4304 40 -74.4304 41 -74.4794 42 -74.4794 43 -74.4794 44 -74.4794 45 -74.6682 46 -74.6682 47 -74.6682 48 -74.6682 49 -74.4505 50 -74.4505 51 -74.4505 52 -74.4505 53 -74.3602 54 -74.3602 55 -74.3602 56 -74.3602 57 -74.5750 58 -74.5750 59 -74.5750 60 -74.5750 61 -74.0337 62 -74.0337 63 -74.0337 64 -74.0337 65 -75.4622 66 -75.4622 67 -74.6372 68 -74.6372 69 -75.0263 70 -75.0263 71 -75.0263 72 -75.0263 73 -74.6074 74 -74.6074 75 -74.6074 76 -74.6074 77 -75.0739 78 -75.0739 79 -75.0739 80 -75.0739 81 -74.9397 82 -74.9397 83 -74.9397 84 -74.9397 85 -74.8901 86 -74.8901 87 -38.8173 88 -38.8173 89 -39.2274 90 -39.2274 91 -37.7473 92 -37.7473 93 -38.7233 94 -38.7233 95 -38.1237 96 -38.1237 97 -38.1237 98 -38.1237 99 -38.6179 100 -38.6179 101 -38.6179 102 -38.6179 103 -38.0414 104 -38.0414 105 -38.0414 106 -38.0414 107 -38.2307 108 -38.2306 109 -38.2307 110 -38.2306 111 -38.7255 112 -38.7256 113 -38.7255 114 -38.7256 115 -38.7563 116 -38.7563 117 -38.7563 118 -38.7563 119 -38.4515 120 -38.4515 121 -38.4515 122 -38.4515 123 -38.2218 124 -38.2217 125 -38.2218 126 -38.2217 127 -38.3528 128 -38.3528 129 -38.5535 130 -38.5535 E-fermi : -0.0685 XC(G=0): -8.6492 alpha+bet : -7.8938 Fermi energy: -0.0684943005 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0897 2.00000 2 -28.0897 2.00000 3 -27.8001 2.00000 4 -27.8001 2.00000 5 -27.5833 2.00000 6 -27.5832 2.00000 7 -27.5767 2.00000 8 -27.5766 2.00000 9 -23.4477 2.00000 10 -23.4381 2.00000 11 -23.3822 2.00000 12 -23.3791 2.00000 13 -23.1450 2.00000 14 -23.1364 2.00000 15 -23.0772 2.00000 16 -23.0705 2.00000 17 -20.2123 2.00000 18 -20.1942 2.00000 19 -19.8102 2.00000 20 -19.7837 2.00000 21 -19.7788 2.00000 22 -19.7668 2.00000 23 -19.7423 2.00000 24 -19.7390 2.00000 25 -19.7361 2.00000 26 -19.7095 2.00000 27 -19.6514 2.00000 28 -19.6471 2.00000 29 -19.6209 2.00000 30 -19.6167 2.00000 31 -19.5418 2.00000 32 -19.5374 2.00000 33 -19.5027 2.00000 34 -19.4817 2.00000 35 -19.4793 2.00000 36 -19.4386 2.00000 37 -19.2762 2.00000 38 -19.2447 2.00000 39 -19.1981 2.00000 40 -19.1956 2.00000 41 -19.1793 2.00000 42 -19.1674 2.00000 43 -19.1445 2.00000 44 -19.1444 2.00000 45 -19.1384 2.00000 46 -19.1216 2.00000 47 -19.0782 2.00000 48 -19.0708 2.00000 49 -19.0350 2.00000 50 -19.0164 2.00000 51 -19.0121 2.00000 52 -18.9536 2.00000 53 -18.9291 2.00000 54 -18.9135 2.00000 55 -18.9113 2.00000 56 -18.8865 2.00000 57 -18.8652 2.00000 58 -18.8616 2.00000 59 -18.8429 2.00000 60 -18.8219 2.00000 61 -18.7801 2.00000 62 -18.7606 2.00000 63 -13.4678 2.00000 64 -13.4660 2.00000 65 -13.0516 2.00000 66 -13.0508 2.00000 67 -12.9325 2.00000 68 -12.9303 2.00000 69 -12.8020 2.00000 70 -12.7995 2.00000 71 -11.6134 2.00000 72 -11.6133 2.00000 73 -11.5865 2.00000 74 -11.5846 2.00000 75 -11.5611 2.00000 76 -11.5610 2.00000 77 -11.3410 2.00000 78 -11.3407 2.00000 79 -11.2981 2.00000 80 -11.2947 2.00000 81 -11.2851 2.00000 82 -11.2840 2.00000 83 -11.1697 2.00000 84 -11.1614 2.00000 85 -11.1321 2.00000 86 -11.1246 2.00000 87 -11.1008 2.00000 88 -11.0981 2.00000 89 -11.0805 2.00000 90 -11.0779 2.00000 91 -11.0768 2.00000 92 -11.0754 2.00000 93 -11.0623 2.00000 94 -11.0621 2.00000 95 -9.4708 2.00000 96 -9.2905 2.00000 97 -9.2579 2.00000 98 -9.1395 2.00000 99 -9.0747 2.00000 100 -8.8488 2.00000 101 -8.8356 2.00000 102 -8.6750 2.00000 103 -8.1285 2.00000 104 -8.0668 2.00000 105 -7.7677 2.00000 106 -7.7204 2.00000 107 -7.6702 2.00000 108 -7.6463 2.00000 109 -7.6449 2.00000 110 -7.6098 2.00000 111 -7.5975 2.00000 112 -7.5359 2.00000 113 -7.4972 2.00000 114 -7.4818 2.00000 115 -7.4749 2.00000 116 -7.4686 2.00000 117 -7.4394 2.00000 118 -7.4091 2.00000 119 -7.3574 2.00000 120 -7.3356 2.00000 121 -7.2179 2.00000 122 -7.2099 2.00000 123 -7.1099 2.00000 124 -7.0267 2.00000 125 -6.9876 2.00000 126 -6.9599 2.00000 127 -6.9385 2.00000 128 -6.8894 2.00000 129 -6.7978 2.00000 130 -6.7332 2.00000 131 -6.6289 2.00000 132 -6.6214 2.00000 133 -6.6074 2.00000 134 -6.5942 2.00000 135 -6.5228 2.00000 136 -6.4875 2.00000 137 -6.4093 2.00000 138 -6.3939 2.00000 139 -6.3524 2.00000 140 -6.2456 2.00000 141 -6.2276 2.00000 142 -6.1861 2.00000 143 -6.0974 2.00000 144 -6.0874 2.00000 145 -5.9721 2.00000 146 -5.9499 2.00000 147 -5.7591 2.00000 148 -5.7108 2.00000 149 -5.3451 2.00000 150 -5.3011 2.00000 151 -5.2529 2.00000 152 -5.2016 2.00000 153 -5.1449 2.00000 154 -5.1407 2.00000 155 -4.9441 2.00000 156 -4.8535 2.00000 157 -4.8392 2.00000 158 -4.6762 2.00000 159 -4.6556 2.00000 160 -4.6022 2.00000 161 -4.5375 2.00000 162 -4.4258 2.00000 163 -4.4095 2.00000 164 -4.3902 2.00000 165 -4.2920 2.00000 166 -4.2881 2.00000 167 -4.0883 2.00000 168 -4.0739 2.00000 169 -3.7730 2.00000 170 -3.6772 2.00000 171 -3.6558 2.00000 172 -3.6361 2.00000 173 -3.5567 2.00000 174 -3.5249 2.00000 175 -3.5147 2.00000 176 -3.4903 2.00000 177 -3.4681 2.00000 178 -3.4556 2.00000 179 -3.4076 2.00000 180 -3.3763 2.00000 181 -3.3552 2.00000 182 -3.3153 2.00000 183 -3.2862 2.00000 184 -3.2421 2.00000 185 -3.2337 2.00000 186 -3.2291 2.00000 187 -3.1850 2.00000 188 -3.1505 2.00000 189 -3.1040 2.00000 190 -3.0890 2.00000 191 -3.0298 2.00000 192 -3.0189 2.00000 193 -2.9614 2.00000 194 -2.9592 2.00000 195 -2.9364 2.00000 196 -2.8591 2.00000 197 -2.8528 2.00000 198 -2.8346 2.00000 199 -2.8059 2.00000 200 -2.7774 2.00000 201 -2.7383 2.00000 202 -2.6841 2.00000 203 -2.6066 2.00000 204 -2.5857 2.00000 205 -2.5799 2.00000 206 -2.5688 2.00000 207 -2.5270 2.00000 208 -2.5052 2.00000 209 -2.4223 2.00000 210 -2.3770 2.00000 211 -2.3585 2.00000 212 -2.2995 2.00000 213 -2.2960 2.00000 214 -2.2366 2.00000 215 -2.1434 2.00000 216 -2.1102 2.00000 217 -2.0599 2.00000 218 -2.0500 2.00000 219 -2.0105 2.00000 220 -1.9337 2.00000 221 -1.8816 2.00000 222 -1.8750 2.00000 223 -1.8123 2.00000 224 -1.7865 2.00000 225 -1.7827 2.00000 226 -1.7801 2.00000 227 -1.7543 2.00000 228 -1.7192 2.00000 229 -1.6781 2.00000 230 -1.6330 2.00000 231 -1.6282 2.00000 232 -1.5710 2.00000 233 -1.5498 2.00000 234 -1.5182 2.00000 235 -1.4897 2.00000 236 -1.4629 2.00000 237 -1.3547 2.00000 238 -1.3395 2.00000 239 -1.3302 2.00000 240 -1.3060 2.00000 241 -1.2432 2.00000 242 -1.2373 2.00000 243 -1.2305 2.00000 244 -1.2085 2.00000 245 -1.2076 2.00000 246 -1.1503 2.00000 247 -1.1441 2.00000 248 -1.1384 2.00000 249 -1.1137 2.00000 250 -1.0897 2.00000 251 -1.0804 2.00000 252 -1.0044 2.00000 253 -0.9996 2.00000 254 -0.9805 2.00000 255 -0.9769 2.00000 256 -0.9578 2.00000 257 -0.9463 2.00000 258 -0.9352 2.00000 259 -0.9105 2.00000 260 -0.8932 2.00000 261 -0.8871 2.00000 262 -0.8733 2.00000 263 -0.8552 2.00000 264 -0.8276 2.00000 265 -0.8275 2.00000 266 -0.8234 2.00000 267 -0.8180 2.00000 268 -0.7850 2.00000 269 -0.7688 2.00000 270 -0.7496 2.00000 271 -0.7161 2.00000 272 -0.6907 2.00000 273 -0.6873 2.00000 274 -0.6676 2.00000 275 -0.5827 2.00000 276 -0.5705 2.00000 277 -0.5594 2.00000 278 -0.5487 2.00000 279 -0.4314 2.00000 280 -0.4031 2.00000 281 4.6307 0.00000 282 5.7728 0.00000 283 5.9073 0.00000 284 6.3475 0.00000 285 6.5075 0.00000 286 6.5626 0.00000 287 6.5674 0.00000 288 6.7089 0.00000 289 6.7827 0.00000 290 6.8212 0.00000 291 7.0386 0.00000 292 7.0863 0.00000 293 7.1005 0.00000 294 7.1723 0.00000 295 7.2639 0.00000 296 7.2778 0.00000 297 7.3627 0.00000 298 7.4324 0.00000 299 7.4655 0.00000 300 7.5742 0.00000 301 7.6900 0.00000 302 7.6955 0.00000 303 7.7230 0.00000 304 7.7236 0.00000 305 7.8274 0.00000 306 7.8422 0.00000 307 7.8578 0.00000 308 7.8608 0.00000 309 7.8988 0.00000 310 7.9954 0.00000 311 7.9999 0.00000 312 8.0088 0.00000 313 8.0438 0.00000 314 8.1309 0.00000 315 8.1393 0.00000 316 8.1853 0.00000 317 8.1890 0.00000 318 8.2049 0.00000 319 8.2406 0.00000 320 8.2595 0.00000 321 8.2835 0.00000 322 8.2846 0.00000 323 8.3041 0.00000 324 8.3464 0.00000 325 8.4425 0.00000 326 8.4652 0.00000 327 8.5530 0.00000 328 8.5565 0.00000 329 8.5706 0.00000 330 8.6187 0.00000 331 8.6511 0.00000 332 8.6687 0.00000 333 8.6844 0.00000 334 8.6983 0.00000 335 8.7311 0.00000 336 8.7877 0.00000 337 8.7939 0.00000 338 8.8151 0.00000 339 8.8240 0.00000 340 8.8360 0.00000 341 8.8852 0.00000 342 8.8978 0.00000 343 8.9330 0.00000 344 9.0260 0.00000 345 9.0514 0.00000 346 9.0572 0.00000 347 9.0698 0.00000 348 9.0731 0.00000 349 9.1115 0.00000 350 9.1939 0.00000 351 9.1991 0.00000 352 9.2592 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0897 2.00000 2 -28.0897 2.00000 3 -27.8001 2.00000 4 -27.8001 2.00000 5 -27.5832 2.00000 6 -27.5832 2.00000 7 -27.5767 2.00000 8 -27.5767 2.00000 9 -23.4469 2.00000 10 -23.4390 2.00000 11 -23.3830 2.00000 12 -23.3782 2.00000 13 -23.1455 2.00000 14 -23.1360 2.00000 15 -23.0766 2.00000 16 -23.0711 2.00000 17 -20.2123 2.00000 18 -20.1941 2.00000 19 -19.8109 2.00000 20 -19.7801 2.00000 21 -19.7767 2.00000 22 -19.7718 2.00000 23 -19.7436 2.00000 24 -19.7415 2.00000 25 -19.7269 2.00000 26 -19.7143 2.00000 27 -19.6492 2.00000 28 -19.6491 2.00000 29 -19.6200 2.00000 30 -19.6195 2.00000 31 -19.5401 2.00000 32 -19.5390 2.00000 33 -19.5018 2.00000 34 -19.4827 2.00000 35 -19.4779 2.00000 36 -19.4389 2.00000 37 -19.2714 2.00000 38 -19.2491 2.00000 39 -19.2010 2.00000 40 -19.1923 2.00000 41 -19.1806 2.00000 42 -19.1691 2.00000 43 -19.1466 2.00000 44 -19.1435 2.00000 45 -19.1367 2.00000 46 -19.1199 2.00000 47 -19.0760 2.00000 48 -19.0740 2.00000 49 -19.0297 2.00000 50 -19.0175 2.00000 51 -19.0142 2.00000 52 -18.9548 2.00000 53 -18.9292 2.00000 54 -18.9126 2.00000 55 -18.9125 2.00000 56 -18.8862 2.00000 57 -18.8640 2.00000 58 -18.8624 2.00000 59 -18.8423 2.00000 60 -18.8223 2.00000 61 -18.7805 2.00000 62 -18.7605 2.00000 63 -13.4670 2.00000 64 -13.4668 2.00000 65 -13.0515 2.00000 66 -13.0509 2.00000 67 -12.9317 2.00000 68 -12.9312 2.00000 69 -12.8009 2.00000 70 -12.8004 2.00000 71 -11.6137 2.00000 72 -11.6132 2.00000 73 -11.5860 2.00000 74 -11.5852 2.00000 75 -11.5611 2.00000 76 -11.5610 2.00000 77 -11.3409 2.00000 78 -11.3408 2.00000 79 -11.2971 2.00000 80 -11.2962 2.00000 81 -11.2849 2.00000 82 -11.2842 2.00000 83 -11.1659 2.00000 84 -11.1657 2.00000 85 -11.1280 2.00000 86 -11.1280 2.00000 87 -11.0995 2.00000 88 -11.0994 2.00000 89 -11.0797 2.00000 90 -11.0792 2.00000 91 -11.0761 2.00000 92 -11.0759 2.00000 93 -11.0623 2.00000 94 -11.0622 2.00000 95 -9.4502 2.00000 96 -9.3469 2.00000 97 -9.2369 2.00000 98 -9.1221 2.00000 99 -9.0474 2.00000 100 -8.9039 2.00000 101 -8.8099 2.00000 102 -8.6791 2.00000 103 -8.1278 2.00000 104 -8.0678 2.00000 105 -7.7599 2.00000 106 -7.7372 2.00000 107 -7.6651 2.00000 108 -7.6423 2.00000 109 -7.6412 2.00000 110 -7.6322 2.00000 111 -7.5615 2.00000 112 -7.5519 2.00000 113 -7.4939 2.00000 114 -7.4935 2.00000 115 -7.4585 2.00000 116 -7.4573 2.00000 117 -7.4085 2.00000 118 -7.4026 2.00000 119 -7.3728 2.00000 120 -7.3582 2.00000 121 -7.1975 2.00000 122 -7.1525 2.00000 123 -7.1384 2.00000 124 -7.0876 2.00000 125 -7.0437 2.00000 126 -6.9908 2.00000 127 -6.9287 2.00000 128 -6.8863 2.00000 129 -6.7237 2.00000 130 -6.7009 2.00000 131 -6.6883 2.00000 132 -6.6358 2.00000 133 -6.5841 2.00000 134 -6.5397 2.00000 135 -6.5218 2.00000 136 -6.4901 2.00000 137 -6.4475 2.00000 138 -6.4109 2.00000 139 -6.3308 2.00000 140 -6.2670 2.00000 141 -6.2165 2.00000 142 -6.1870 2.00000 143 -6.0918 2.00000 144 -6.0894 2.00000 145 -5.9777 2.00000 146 -5.9420 2.00000 147 -5.7520 2.00000 148 -5.7188 2.00000 149 -5.3318 2.00000 150 -5.3121 2.00000 151 -5.2507 2.00000 152 -5.1873 2.00000 153 -5.1827 2.00000 154 -5.1355 2.00000 155 -4.9012 2.00000 156 -4.8905 2.00000 157 -4.7780 2.00000 158 -4.7382 2.00000 159 -4.6415 2.00000 160 -4.6171 2.00000 161 -4.4860 2.00000 162 -4.4442 2.00000 163 -4.4164 2.00000 164 -4.4003 2.00000 165 -4.2960 2.00000 166 -4.2912 2.00000 167 -4.0968 2.00000 168 -4.0670 2.00000 169 -3.7909 2.00000 170 -3.6879 2.00000 171 -3.6367 2.00000 172 -3.6145 2.00000 173 -3.5594 2.00000 174 -3.5396 2.00000 175 -3.5131 2.00000 176 -3.5068 2.00000 177 -3.4680 2.00000 178 -3.4570 2.00000 179 -3.4223 2.00000 180 -3.3954 2.00000 181 -3.3427 2.00000 182 -3.3192 2.00000 183 -3.2570 2.00000 184 -3.2565 2.00000 185 -3.2207 2.00000 186 -3.2036 2.00000 187 -3.1810 2.00000 188 -3.1397 2.00000 189 -3.1171 2.00000 190 -3.0981 2.00000 191 -3.0338 2.00000 192 -2.9890 2.00000 193 -2.9682 2.00000 194 -2.9388 2.00000 195 -2.9325 2.00000 196 -2.9134 2.00000 197 -2.8604 2.00000 198 -2.8552 2.00000 199 -2.8095 2.00000 200 -2.7525 2.00000 201 -2.7115 2.00000 202 -2.6841 2.00000 203 -2.5960 2.00000 204 -2.5854 2.00000 205 -2.5782 2.00000 206 -2.5669 2.00000 207 -2.5237 2.00000 208 -2.5103 2.00000 209 -2.4205 2.00000 210 -2.3931 2.00000 211 -2.3300 2.00000 212 -2.3261 2.00000 213 -2.2649 2.00000 214 -2.2546 2.00000 215 -2.1335 2.00000 216 -2.1008 2.00000 217 -2.0760 2.00000 218 -2.0470 2.00000 219 -2.0236 2.00000 220 -1.9560 2.00000 221 -1.9023 2.00000 222 -1.8892 2.00000 223 -1.8092 2.00000 224 -1.7942 2.00000 225 -1.7572 2.00000 226 -1.7391 2.00000 227 -1.7378 2.00000 228 -1.7025 2.00000 229 -1.7018 2.00000 230 -1.6523 2.00000 231 -1.6387 2.00000 232 -1.5569 2.00000 233 -1.5409 2.00000 234 -1.5222 2.00000 235 -1.4855 2.00000 236 -1.4648 2.00000 237 -1.3566 2.00000 238 -1.3256 2.00000 239 -1.3183 2.00000 240 -1.2984 2.00000 241 -1.2640 2.00000 242 -1.2451 2.00000 243 -1.2429 2.00000 244 -1.2197 2.00000 245 -1.1989 2.00000 246 -1.1540 2.00000 247 -1.1473 2.00000 248 -1.1326 2.00000 249 -1.1017 2.00000 250 -1.0841 2.00000 251 -1.0567 2.00000 252 -1.0457 2.00000 253 -1.0254 2.00000 254 -1.0072 2.00000 255 -0.9628 2.00000 256 -0.9511 2.00000 257 -0.9405 2.00000 258 -0.9312 2.00000 259 -0.9134 2.00000 260 -0.8982 2.00000 261 -0.8747 2.00000 262 -0.8639 2.00000 263 -0.8462 2.00000 264 -0.8353 2.00000 265 -0.8183 2.00000 266 -0.8074 2.00000 267 -0.7924 2.00000 268 -0.7913 2.00000 269 -0.7610 2.00000 270 -0.7560 2.00000 271 -0.7374 2.00000 272 -0.7278 2.00000 273 -0.6821 2.00000 274 -0.6643 2.00000 275 -0.6167 2.00000 276 -0.5623 2.00000 277 -0.5538 2.00000 278 -0.5062 2.00000 279 -0.4375 2.00000 280 -0.4217 2.00000 281 4.9484 0.00000 282 5.1940 0.00000 283 6.0668 0.00000 284 6.2123 0.00000 285 6.4500 0.00000 286 6.6079 0.00000 287 6.6227 0.00000 288 6.6797 0.00000 289 6.8582 0.00000 290 6.9140 0.00000 291 7.0814 0.00000 292 7.1014 0.00000 293 7.2205 0.00000 294 7.2676 0.00000 295 7.2888 0.00000 296 7.3341 0.00000 297 7.3643 0.00000 298 7.4673 0.00000 299 7.4759 0.00000 300 7.5401 0.00000 301 7.6401 0.00000 302 7.6805 0.00000 303 7.6994 0.00000 304 7.7269 0.00000 305 7.7470 0.00000 306 7.8039 0.00000 307 7.8602 0.00000 308 7.8974 0.00000 309 7.9356 0.00000 310 7.9632 0.00000 311 7.9852 0.00000 312 8.0007 0.00000 313 8.0098 0.00000 314 8.0881 0.00000 315 8.1014 0.00000 316 8.1548 0.00000 317 8.1737 0.00000 318 8.1741 0.00000 319 8.2301 0.00000 320 8.2509 0.00000 321 8.3096 0.00000 322 8.3139 0.00000 323 8.3935 0.00000 324 8.3986 0.00000 325 8.4021 0.00000 326 8.4516 0.00000 327 8.4786 0.00000 328 8.4900 0.00000 329 8.5628 0.00000 330 8.5649 0.00000 331 8.5961 0.00000 332 8.6312 0.00000 333 8.6662 0.00000 334 8.6737 0.00000 335 8.7335 0.00000 336 8.7568 0.00000 337 8.7747 0.00000 338 8.8255 0.00000 339 8.8639 0.00000 340 8.9031 0.00000 341 8.9367 0.00000 342 8.9596 0.00000 343 8.9958 0.00000 344 8.9961 0.00000 345 9.0058 0.00000 346 9.0132 0.00000 347 9.0967 0.00000 348 9.1530 0.00000 349 9.1795 0.00000 350 9.1918 0.00000 351 9.2109 0.00000 352 9.2225 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0897 2.00000 2 -28.0897 2.00000 3 -27.8001 2.00000 4 -27.8001 2.00000 5 -27.5833 2.00000 6 -27.5832 2.00000 7 -27.5767 2.00000 8 -27.5766 2.00000 9 -23.4461 2.00000 10 -23.4399 2.00000 11 -23.3840 2.00000 12 -23.3773 2.00000 13 -23.1460 2.00000 14 -23.1355 2.00000 15 -23.0762 2.00000 16 -23.0716 2.00000 17 -20.2124 2.00000 18 -20.1941 2.00000 19 -19.8103 2.00000 20 -19.7764 2.00000 21 -19.7749 2.00000 22 -19.7723 2.00000 23 -19.7493 2.00000 24 -19.7412 2.00000 25 -19.7341 2.00000 26 -19.7069 2.00000 27 -19.6491 2.00000 28 -19.6489 2.00000 29 -19.6251 2.00000 30 -19.6166 2.00000 31 -19.5412 2.00000 32 -19.5381 2.00000 33 -19.5011 2.00000 34 -19.4830 2.00000 35 -19.4780 2.00000 36 -19.4387 2.00000 37 -19.2662 2.00000 38 -19.2524 2.00000 39 -19.2080 2.00000 40 -19.1858 2.00000 41 -19.1837 2.00000 42 -19.1704 2.00000 43 -19.1464 2.00000 44 -19.1438 2.00000 45 -19.1323 2.00000 46 -19.1245 2.00000 47 -19.0778 2.00000 48 -19.0659 2.00000 49 -19.0259 2.00000 50 -19.0233 2.00000 51 -19.0159 2.00000 52 -18.9549 2.00000 53 -18.9296 2.00000 54 -18.9129 2.00000 55 -18.9120 2.00000 56 -18.8857 2.00000 57 -18.8635 2.00000 58 -18.8630 2.00000 59 -18.8418 2.00000 60 -18.8227 2.00000 61 -18.7809 2.00000 62 -18.7603 2.00000 63 -13.4676 2.00000 64 -13.4662 2.00000 65 -13.0521 2.00000 66 -13.0503 2.00000 67 -12.9320 2.00000 68 -12.9307 2.00000 69 -12.8023 2.00000 70 -12.7989 2.00000 71 -11.6139 2.00000 72 -11.6131 2.00000 73 -11.5857 2.00000 74 -11.5854 2.00000 75 -11.5612 2.00000 76 -11.5609 2.00000 77 -11.3410 2.00000 78 -11.3407 2.00000 79 -11.2972 2.00000 80 -11.2960 2.00000 81 -11.2850 2.00000 82 -11.2846 2.00000 83 -11.1700 2.00000 84 -11.1608 2.00000 85 -11.1315 2.00000 86 -11.1259 2.00000 87 -11.1012 2.00000 88 -11.0978 2.00000 89 -11.0809 2.00000 90 -11.0773 2.00000 91 -11.0763 2.00000 92 -11.0762 2.00000 93 -11.0623 2.00000 94 -11.0623 2.00000 95 -9.4731 2.00000 96 -9.2802 2.00000 97 -9.2437 2.00000 98 -9.1109 2.00000 99 -9.0971 2.00000 100 -8.8869 2.00000 101 -8.8779 2.00000 102 -8.6181 2.00000 103 -8.1272 2.00000 104 -8.0720 2.00000 105 -7.7523 2.00000 106 -7.7391 2.00000 107 -7.6935 2.00000 108 -7.6477 2.00000 109 -7.6374 2.00000 110 -7.6269 2.00000 111 -7.5844 2.00000 112 -7.5263 2.00000 113 -7.4822 2.00000 114 -7.4661 2.00000 115 -7.4639 2.00000 116 -7.4493 2.00000 117 -7.4493 2.00000 118 -7.3676 2.00000 119 -7.3659 2.00000 120 -7.3645 2.00000 121 -7.2155 2.00000 122 -7.1877 2.00000 123 -7.1538 2.00000 124 -7.0642 2.00000 125 -7.0169 2.00000 126 -6.9704 2.00000 127 -6.9402 2.00000 128 -6.8572 2.00000 129 -6.8200 2.00000 130 -6.7453 2.00000 131 -6.6098 2.00000 132 -6.6024 2.00000 133 -6.5860 2.00000 134 -6.5408 2.00000 135 -6.5034 2.00000 136 -6.5008 2.00000 137 -6.4532 2.00000 138 -6.4223 2.00000 139 -6.3502 2.00000 140 -6.2539 2.00000 141 -6.2175 2.00000 142 -6.1802 2.00000 143 -6.0996 2.00000 144 -6.0857 2.00000 145 -5.9856 2.00000 146 -5.9317 2.00000 147 -5.7448 2.00000 148 -5.7269 2.00000 149 -5.3576 2.00000 150 -5.2727 2.00000 151 -5.2480 2.00000 152 -5.2090 2.00000 153 -5.1766 2.00000 154 -5.1336 2.00000 155 -4.9277 2.00000 156 -4.8684 2.00000 157 -4.7721 2.00000 158 -4.7125 2.00000 159 -4.6741 2.00000 160 -4.6057 2.00000 161 -4.4995 2.00000 162 -4.4614 2.00000 163 -4.4099 2.00000 164 -4.3825 2.00000 165 -4.3013 2.00000 166 -4.2952 2.00000 167 -4.0973 2.00000 168 -4.0652 2.00000 169 -3.8059 2.00000 170 -3.6594 2.00000 171 -3.6573 2.00000 172 -3.6234 2.00000 173 -3.5488 2.00000 174 -3.5349 2.00000 175 -3.5166 2.00000 176 -3.5094 2.00000 177 -3.4734 2.00000 178 -3.4256 2.00000 179 -3.4223 2.00000 180 -3.4099 2.00000 181 -3.3693 2.00000 182 -3.3007 2.00000 183 -3.2652 2.00000 184 -3.2590 2.00000 185 -3.2137 2.00000 186 -3.2058 2.00000 187 -3.1595 2.00000 188 -3.1466 2.00000 189 -3.1417 2.00000 190 -3.0836 2.00000 191 -3.0253 2.00000 192 -3.0209 2.00000 193 -2.9656 2.00000 194 -2.9473 2.00000 195 -2.9044 2.00000 196 -2.8976 2.00000 197 -2.8838 2.00000 198 -2.8441 2.00000 199 -2.7683 2.00000 200 -2.7436 2.00000 201 -2.7257 2.00000 202 -2.6724 2.00000 203 -2.6000 2.00000 204 -2.5908 2.00000 205 -2.5870 2.00000 206 -2.5717 2.00000 207 -2.5458 2.00000 208 -2.4846 2.00000 209 -2.4142 2.00000 210 -2.4030 2.00000 211 -2.3770 2.00000 212 -2.2835 2.00000 213 -2.2640 2.00000 214 -2.2454 2.00000 215 -2.1555 2.00000 216 -2.0926 2.00000 217 -2.0641 2.00000 218 -2.0490 2.00000 219 -2.0315 2.00000 220 -1.9556 2.00000 221 -1.8794 2.00000 222 -1.8651 2.00000 223 -1.8184 2.00000 224 -1.7877 2.00000 225 -1.7874 2.00000 226 -1.7750 2.00000 227 -1.7482 2.00000 228 -1.7253 2.00000 229 -1.6651 2.00000 230 -1.6615 2.00000 231 -1.6256 2.00000 232 -1.5481 2.00000 233 -1.5424 2.00000 234 -1.5219 2.00000 235 -1.4948 2.00000 236 -1.4548 2.00000 237 -1.3539 2.00000 238 -1.3316 2.00000 239 -1.3174 2.00000 240 -1.2993 2.00000 241 -1.2969 2.00000 242 -1.2314 2.00000 243 -1.2271 2.00000 244 -1.2269 2.00000 245 -1.2078 2.00000 246 -1.1621 2.00000 247 -1.1468 2.00000 248 -1.1198 2.00000 249 -1.1073 2.00000 250 -1.0597 2.00000 251 -1.0481 2.00000 252 -1.0359 2.00000 253 -1.0056 2.00000 254 -1.0042 2.00000 255 -0.9788 2.00000 256 -0.9706 2.00000 257 -0.9607 2.00000 258 -0.9366 2.00000 259 -0.8993 2.00000 260 -0.8822 2.00000 261 -0.8814 2.00000 262 -0.8594 2.00000 263 -0.8584 2.00000 264 -0.8526 2.00000 265 -0.8229 2.00000 266 -0.8167 2.00000 267 -0.7924 2.00000 268 -0.7881 2.00000 269 -0.7597 2.00000 270 -0.7410 2.00000 271 -0.7326 2.00000 272 -0.7190 2.00000 273 -0.6925 2.00000 274 -0.6629 2.00000 275 -0.6102 2.00000 276 -0.5768 2.00000 277 -0.5507 2.00000 278 -0.5230 2.00000 279 -0.4278 2.00000 280 -0.4121 2.00000 281 5.1301 0.00000 282 5.3532 0.00000 283 5.4801 0.00000 284 6.0972 0.00000 285 6.4291 0.00000 286 6.6041 0.00000 287 6.7706 0.00000 288 6.8672 0.00000 289 6.9202 0.00000 290 6.9530 0.00000 291 7.0824 0.00000 292 7.1331 0.00000 293 7.2876 0.00000 294 7.3081 0.00000 295 7.3310 0.00000 296 7.3614 0.00000 297 7.3637 0.00000 298 7.4778 0.00000 299 7.4831 0.00000 300 7.4838 0.00000 301 7.5312 0.00000 302 7.6606 0.00000 303 7.7162 0.00000 304 7.7561 0.00000 305 7.8060 0.00000 306 7.8311 0.00000 307 7.8420 0.00000 308 7.8953 0.00000 309 7.9297 0.00000 310 7.9359 0.00000 311 7.9804 0.00000 312 7.9936 0.00000 313 8.0127 0.00000 314 8.0200 0.00000 315 8.1007 0.00000 316 8.1164 0.00000 317 8.1658 0.00000 318 8.2242 0.00000 319 8.2440 0.00000 320 8.2666 0.00000 321 8.2912 0.00000 322 8.3027 0.00000 323 8.3612 0.00000 324 8.4064 0.00000 325 8.4331 0.00000 326 8.4373 0.00000 327 8.4663 0.00000 328 8.5532 0.00000 329 8.5611 0.00000 330 8.5709 0.00000 331 8.6229 0.00000 332 8.6249 0.00000 333 8.6310 0.00000 334 8.6849 0.00000 335 8.7277 0.00000 336 8.7360 0.00000 337 8.8006 0.00000 338 8.8028 0.00000 339 8.8292 0.00000 340 8.8337 0.00000 341 8.8386 0.00000 342 8.8524 0.00000 343 8.9351 0.00000 344 8.9527 0.00000 345 8.9991 0.00000 346 9.0263 0.00000 347 9.0357 0.00000 348 9.1939 0.00000 349 9.1981 0.00000 350 9.2128 0.00000 351 9.2221 0.00000 352 9.2295 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0897 2.00000 2 -28.0897 2.00000 3 -27.8001 2.00000 4 -27.8001 2.00000 5 -27.5833 2.00000 6 -27.5832 2.00000 7 -27.5767 2.00000 8 -27.5766 2.00000 9 -23.4474 2.00000 10 -23.4378 2.00000 11 -23.3820 2.00000 12 -23.3790 2.00000 13 -23.1453 2.00000 14 -23.1367 2.00000 15 -23.0772 2.00000 16 -23.0706 2.00000 17 -20.2040 2.00000 18 -20.2029 2.00000 19 -19.8263 2.00000 20 -19.7889 2.00000 21 -19.7755 2.00000 22 -19.7523 2.00000 23 -19.7446 2.00000 24 -19.7368 2.00000 25 -19.7353 2.00000 26 -19.6996 2.00000 27 -19.6481 2.00000 28 -19.6455 2.00000 29 -19.6225 2.00000 30 -19.6194 2.00000 31 -19.5407 2.00000 32 -19.5371 2.00000 33 -19.5086 2.00000 34 -19.4933 2.00000 35 -19.4796 2.00000 36 -19.4253 2.00000 37 -19.2733 2.00000 38 -19.2432 2.00000 39 -19.1988 2.00000 40 -19.1955 2.00000 41 -19.1793 2.00000 42 -19.1672 2.00000 43 -19.1449 2.00000 44 -19.1433 2.00000 45 -19.1401 2.00000 46 -19.1066 2.00000 47 -19.0718 2.00000 48 -19.0702 2.00000 49 -19.0576 2.00000 50 -19.0202 2.00000 51 -19.0051 2.00000 52 -18.9555 2.00000 53 -18.9311 2.00000 54 -18.9133 2.00000 55 -18.9131 2.00000 56 -18.8873 2.00000 57 -18.8652 2.00000 58 -18.8645 2.00000 59 -18.8424 2.00000 60 -18.8210 2.00000 61 -18.7799 2.00000 62 -18.7604 2.00000 63 -13.4710 2.00000 64 -13.4700 2.00000 65 -13.0455 2.00000 66 -13.0445 2.00000 67 -12.9326 2.00000 68 -12.9298 2.00000 69 -12.8026 2.00000 70 -12.7982 2.00000 71 -11.6143 2.00000 72 -11.6135 2.00000 73 -11.5866 2.00000 74 -11.5851 2.00000 75 -11.5642 2.00000 76 -11.5636 2.00000 77 -11.3414 2.00000 78 -11.3410 2.00000 79 -11.2983 2.00000 80 -11.2947 2.00000 81 -11.2852 2.00000 82 -11.2838 2.00000 83 -11.1709 2.00000 84 -11.1623 2.00000 85 -11.1319 2.00000 86 -11.1244 2.00000 87 -11.1012 2.00000 88 -11.0979 2.00000 89 -11.0795 2.00000 90 -11.0780 2.00000 91 -11.0769 2.00000 92 -11.0763 2.00000 93 -11.0625 2.00000 94 -11.0611 2.00000 95 -9.4084 2.00000 96 -9.2131 2.00000 97 -9.2129 2.00000 98 -9.1927 2.00000 99 -9.0183 2.00000 100 -8.9414 2.00000 101 -8.9211 2.00000 102 -8.7347 2.00000 103 -8.1098 2.00000 104 -8.0897 2.00000 105 -7.8090 2.00000 106 -7.7377 2.00000 107 -7.6649 2.00000 108 -7.6647 2.00000 109 -7.6123 2.00000 110 -7.6026 2.00000 111 -7.5586 2.00000 112 -7.5534 2.00000 113 -7.5337 2.00000 114 -7.4834 2.00000 115 -7.4711 2.00000 116 -7.4611 2.00000 117 -7.4516 2.00000 118 -7.3966 2.00000 119 -7.3789 2.00000 120 -7.2803 2.00000 121 -7.2291 2.00000 122 -7.1874 2.00000 123 -7.1371 2.00000 124 -7.0985 2.00000 125 -7.0016 2.00000 126 -6.8957 2.00000 127 -6.8873 2.00000 128 -6.8849 2.00000 129 -6.7376 2.00000 130 -6.7087 2.00000 131 -6.6921 2.00000 132 -6.6338 2.00000 133 -6.5619 2.00000 134 -6.5588 2.00000 135 -6.5494 2.00000 136 -6.4851 2.00000 137 -6.3693 2.00000 138 -6.3374 2.00000 139 -6.3310 2.00000 140 -6.2850 2.00000 141 -6.2850 2.00000 142 -6.1680 2.00000 143 -6.1445 2.00000 144 -6.1285 2.00000 145 -5.9567 2.00000 146 -5.9539 2.00000 147 -5.7508 2.00000 148 -5.7041 2.00000 149 -5.3546 2.00000 150 -5.2759 2.00000 151 -5.2498 2.00000 152 -5.1940 2.00000 153 -5.1419 2.00000 154 -5.1125 2.00000 155 -4.9702 2.00000 156 -4.8728 2.00000 157 -4.8151 2.00000 158 -4.6854 2.00000 159 -4.6088 2.00000 160 -4.6038 2.00000 161 -4.5455 2.00000 162 -4.4487 2.00000 163 -4.4237 2.00000 164 -4.3764 2.00000 165 -4.2794 2.00000 166 -4.2374 2.00000 167 -4.1728 2.00000 168 -4.1478 2.00000 169 -3.7688 2.00000 170 -3.7472 2.00000 171 -3.7065 2.00000 172 -3.6061 2.00000 173 -3.5607 2.00000 174 -3.5486 2.00000 175 -3.4760 2.00000 176 -3.4380 2.00000 177 -3.4302 2.00000 178 -3.4065 2.00000 179 -3.3824 2.00000 180 -3.3748 2.00000 181 -3.2995 2.00000 182 -3.2783 2.00000 183 -3.2398 2.00000 184 -3.2138 2.00000 185 -3.1946 2.00000 186 -3.1767 2.00000 187 -3.1566 2.00000 188 -3.1244 2.00000 189 -3.0896 2.00000 190 -3.0826 2.00000 191 -3.0822 2.00000 192 -3.0256 2.00000 193 -2.9838 2.00000 194 -2.9593 2.00000 195 -2.9545 2.00000 196 -2.8665 2.00000 197 -2.8600 2.00000 198 -2.8584 2.00000 199 -2.8236 2.00000 200 -2.8098 2.00000 201 -2.7414 2.00000 202 -2.6709 2.00000 203 -2.6581 2.00000 204 -2.6382 2.00000 205 -2.6373 2.00000 206 -2.6026 2.00000 207 -2.5659 2.00000 208 -2.5485 2.00000 209 -2.3986 2.00000 210 -2.3797 2.00000 211 -2.3211 2.00000 212 -2.2888 2.00000 213 -2.2606 2.00000 214 -2.2483 2.00000 215 -2.2130 2.00000 216 -2.1232 2.00000 217 -2.1125 2.00000 218 -2.0227 2.00000 219 -1.9579 2.00000 220 -1.9017 2.00000 221 -1.8898 2.00000 222 -1.8146 2.00000 223 -1.8088 2.00000 224 -1.7875 2.00000 225 -1.7695 2.00000 226 -1.7637 2.00000 227 -1.7071 2.00000 228 -1.6558 2.00000 229 -1.6504 2.00000 230 -1.6359 2.00000 231 -1.6255 2.00000 232 -1.6150 2.00000 233 -1.5666 2.00000 234 -1.5636 2.00000 235 -1.5140 2.00000 236 -1.4822 2.00000 237 -1.3518 2.00000 238 -1.3314 2.00000 239 -1.3086 2.00000 240 -1.2841 2.00000 241 -1.2603 2.00000 242 -1.2490 2.00000 243 -1.2239 2.00000 244 -1.2149 2.00000 245 -1.1973 2.00000 246 -1.1605 2.00000 247 -1.1239 2.00000 248 -1.1159 2.00000 249 -1.1082 2.00000 250 -1.1026 2.00000 251 -1.0807 2.00000 252 -1.0185 2.00000 253 -0.9920 2.00000 254 -0.9821 2.00000 255 -0.9735 2.00000 256 -0.9698 2.00000 257 -0.9473 2.00000 258 -0.9306 2.00000 259 -0.9223 2.00000 260 -0.9101 2.00000 261 -0.9044 2.00000 262 -0.8786 2.00000 263 -0.8703 2.00000 264 -0.8462 2.00000 265 -0.8456 2.00000 266 -0.8204 2.00000 267 -0.8091 2.00000 268 -0.7938 2.00000 269 -0.7889 2.00000 270 -0.7798 2.00000 271 -0.7781 2.00000 272 -0.6922 2.00000 273 -0.6763 2.00000 274 -0.6549 2.00000 275 -0.5842 2.00000 276 -0.5627 2.00000 277 -0.5617 2.00000 278 -0.5465 2.00000 279 -0.4351 2.00000 280 -0.3958 2.00000 281 5.1848 0.00000 282 5.4385 0.00000 283 6.1414 0.00000 284 6.1989 0.00000 285 6.2203 0.00000 286 6.4205 0.00000 287 6.7680 0.00000 288 6.7881 0.00000 289 6.8481 0.00000 290 6.8739 0.00000 291 6.9232 0.00000 292 7.0440 0.00000 293 7.0813 0.00000 294 7.1285 0.00000 295 7.1536 0.00000 296 7.2675 0.00000 297 7.3655 0.00000 298 7.3787 0.00000 299 7.4088 0.00000 300 7.5892 0.00000 301 7.6247 0.00000 302 7.6427 0.00000 303 7.6904 0.00000 304 7.7227 0.00000 305 7.7318 0.00000 306 7.7579 0.00000 307 7.7995 0.00000 308 7.8298 0.00000 309 7.9767 0.00000 310 7.9796 0.00000 311 7.9903 0.00000 312 8.0211 0.00000 313 8.0570 0.00000 314 8.0674 0.00000 315 8.0958 0.00000 316 8.1422 0.00000 317 8.2077 0.00000 318 8.2260 0.00000 319 8.2521 0.00000 320 8.2658 0.00000 321 8.2906 0.00000 322 8.3355 0.00000 323 8.4066 0.00000 324 8.4446 0.00000 325 8.4838 0.00000 326 8.4873 0.00000 327 8.5680 0.00000 328 8.5984 0.00000 329 8.6048 0.00000 330 8.6547 0.00000 331 8.6776 0.00000 332 8.7360 0.00000 333 8.7486 0.00000 334 8.7926 0.00000 335 8.8310 0.00000 336 8.8367 0.00000 337 8.8529 0.00000 338 8.8646 0.00000 339 8.8945 0.00000 340 8.8947 0.00000 341 8.8987 0.00000 342 8.9172 0.00000 343 8.9395 0.00000 344 8.9796 0.00000 345 8.9910 0.00000 346 9.0814 0.00000 347 9.0945 0.00000 348 9.0991 0.00000 349 9.1276 0.00000 350 9.1375 0.00000 351 9.1824 0.00000 352 9.2237 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0897 2.00000 2 -28.0897 2.00000 3 -27.8001 2.00000 4 -27.8001 2.00000 5 -27.5832 2.00000 6 -27.5832 2.00000 7 -27.5767 2.00000 8 -27.5767 2.00000 9 -23.4466 2.00000 10 -23.4387 2.00000 11 -23.3830 2.00000 12 -23.3781 2.00000 13 -23.1458 2.00000 14 -23.1362 2.00000 15 -23.0768 2.00000 16 -23.0712 2.00000 17 -20.2041 2.00000 18 -20.2031 2.00000 19 -19.8285 2.00000 20 -19.7801 2.00000 21 -19.7740 2.00000 22 -19.7596 2.00000 23 -19.7472 2.00000 24 -19.7399 2.00000 25 -19.7317 2.00000 26 -19.6982 2.00000 27 -19.6474 2.00000 28 -19.6468 2.00000 29 -19.6222 2.00000 30 -19.6210 2.00000 31 -19.5397 2.00000 32 -19.5389 2.00000 33 -19.5081 2.00000 34 -19.4925 2.00000 35 -19.4796 2.00000 36 -19.4259 2.00000 37 -19.2682 2.00000 38 -19.2487 2.00000 39 -19.2011 2.00000 40 -19.1923 2.00000 41 -19.1806 2.00000 42 -19.1685 2.00000 43 -19.1447 2.00000 44 -19.1439 2.00000 45 -19.1378 2.00000 46 -19.1099 2.00000 47 -19.0732 2.00000 48 -19.0657 2.00000 49 -19.0408 2.00000 50 -19.0400 2.00000 51 -19.0044 2.00000 52 -18.9538 2.00000 53 -18.9310 2.00000 54 -18.9138 2.00000 55 -18.9130 2.00000 56 -18.8872 2.00000 57 -18.8653 2.00000 58 -18.8640 2.00000 59 -18.8421 2.00000 60 -18.8218 2.00000 61 -18.7802 2.00000 62 -18.7603 2.00000 63 -13.4705 2.00000 64 -13.4705 2.00000 65 -13.0452 2.00000 66 -13.0448 2.00000 67 -12.9315 2.00000 68 -12.9310 2.00000 69 -12.8004 2.00000 70 -12.8002 2.00000 71 -11.6142 2.00000 72 -11.6138 2.00000 73 -11.5862 2.00000 74 -11.5855 2.00000 75 -11.5640 2.00000 76 -11.5638 2.00000 77 -11.3412 2.00000 78 -11.3412 2.00000 79 -11.2972 2.00000 80 -11.2962 2.00000 81 -11.2849 2.00000 82 -11.2841 2.00000 83 -11.1670 2.00000 84 -11.1668 2.00000 85 -11.1279 2.00000 86 -11.1279 2.00000 87 -11.0995 2.00000 88 -11.0994 2.00000 89 -11.0790 2.00000 90 -11.0786 2.00000 91 -11.0768 2.00000 92 -11.0765 2.00000 93 -11.0618 2.00000 94 -11.0617 2.00000 95 -9.4099 2.00000 96 -9.2117 2.00000 97 -9.2014 2.00000 98 -9.1927 2.00000 99 -9.0234 2.00000 100 -8.9499 2.00000 101 -8.9246 2.00000 102 -8.7285 2.00000 103 -8.1095 2.00000 104 -8.0899 2.00000 105 -7.8159 2.00000 106 -7.7196 2.00000 107 -7.6765 2.00000 108 -7.6516 2.00000 109 -7.6149 2.00000 110 -7.6101 2.00000 111 -7.5949 2.00000 112 -7.5585 2.00000 113 -7.5162 2.00000 114 -7.4893 2.00000 115 -7.4717 2.00000 116 -7.4415 2.00000 117 -7.4356 2.00000 118 -7.4074 2.00000 119 -7.3546 2.00000 120 -7.2842 2.00000 121 -7.2230 2.00000 122 -7.1857 2.00000 123 -7.1542 2.00000 124 -7.1090 2.00000 125 -7.0129 2.00000 126 -6.8952 2.00000 127 -6.8881 2.00000 128 -6.8705 2.00000 129 -6.7408 2.00000 130 -6.7090 2.00000 131 -6.6986 2.00000 132 -6.6402 2.00000 133 -6.5634 2.00000 134 -6.5431 2.00000 135 -6.5385 2.00000 136 -6.5128 2.00000 137 -6.3567 2.00000 138 -6.3440 2.00000 139 -6.3063 2.00000 140 -6.3009 2.00000 141 -6.2774 2.00000 142 -6.1544 2.00000 143 -6.1521 2.00000 144 -6.1421 2.00000 145 -5.9671 2.00000 146 -5.9403 2.00000 147 -5.7415 2.00000 148 -5.7158 2.00000 149 -5.3264 2.00000 150 -5.2889 2.00000 151 -5.2494 2.00000 152 -5.1902 2.00000 153 -5.1425 2.00000 154 -5.1417 2.00000 155 -4.9261 2.00000 156 -4.9258 2.00000 157 -4.7646 2.00000 158 -4.7254 2.00000 159 -4.6184 2.00000 160 -4.6038 2.00000 161 -4.4935 2.00000 162 -4.4556 2.00000 163 -4.4262 2.00000 164 -4.4056 2.00000 165 -4.2751 2.00000 166 -4.2464 2.00000 167 -4.1852 2.00000 168 -4.1407 2.00000 169 -3.7685 2.00000 170 -3.7512 2.00000 171 -3.6957 2.00000 172 -3.6026 2.00000 173 -3.5727 2.00000 174 -3.5374 2.00000 175 -3.4910 2.00000 176 -3.4314 2.00000 177 -3.4170 2.00000 178 -3.4133 2.00000 179 -3.3874 2.00000 180 -3.3734 2.00000 181 -3.3248 2.00000 182 -3.2510 2.00000 183 -3.2331 2.00000 184 -3.2029 2.00000 185 -3.1887 2.00000 186 -3.1838 2.00000 187 -3.1469 2.00000 188 -3.1409 2.00000 189 -3.1197 2.00000 190 -3.0739 2.00000 191 -3.0535 2.00000 192 -3.0450 2.00000 193 -2.9765 2.00000 194 -2.9242 2.00000 195 -2.9225 2.00000 196 -2.8990 2.00000 197 -2.8512 2.00000 198 -2.8407 2.00000 199 -2.8134 2.00000 200 -2.8091 2.00000 201 -2.7518 2.00000 202 -2.7382 2.00000 203 -2.6508 2.00000 204 -2.6483 2.00000 205 -2.6204 2.00000 206 -2.6016 2.00000 207 -2.5736 2.00000 208 -2.5538 2.00000 209 -2.3822 2.00000 210 -2.3582 2.00000 211 -2.3166 2.00000 212 -2.3139 2.00000 213 -2.2499 2.00000 214 -2.2360 2.00000 215 -2.2316 2.00000 216 -2.1141 2.00000 217 -2.1125 2.00000 218 -2.0390 2.00000 219 -1.9698 2.00000 220 -1.9185 2.00000 221 -1.8719 2.00000 222 -1.8172 2.00000 223 -1.7997 2.00000 224 -1.7939 2.00000 225 -1.7834 2.00000 226 -1.7768 2.00000 227 -1.7164 2.00000 228 -1.6572 2.00000 229 -1.6444 2.00000 230 -1.6335 2.00000 231 -1.6230 2.00000 232 -1.6032 2.00000 233 -1.5852 2.00000 234 -1.5434 2.00000 235 -1.4899 2.00000 236 -1.4776 2.00000 237 -1.3543 2.00000 238 -1.3179 2.00000 239 -1.3063 2.00000 240 -1.2936 2.00000 241 -1.2918 2.00000 242 -1.2447 2.00000 243 -1.2320 2.00000 244 -1.2069 2.00000 245 -1.2038 2.00000 246 -1.1557 2.00000 247 -1.1387 2.00000 248 -1.1252 2.00000 249 -1.1102 2.00000 250 -1.0727 2.00000 251 -1.0675 2.00000 252 -1.0292 2.00000 253 -1.0259 2.00000 254 -0.9874 2.00000 255 -0.9723 2.00000 256 -0.9631 2.00000 257 -0.9537 2.00000 258 -0.9204 2.00000 259 -0.9013 2.00000 260 -0.9001 2.00000 261 -0.8727 2.00000 262 -0.8680 2.00000 263 -0.8589 2.00000 264 -0.8454 2.00000 265 -0.8335 2.00000 266 -0.8256 2.00000 267 -0.8174 2.00000 268 -0.8060 2.00000 269 -0.7961 2.00000 270 -0.7946 2.00000 271 -0.7557 2.00000 272 -0.7340 2.00000 273 -0.6715 2.00000 274 -0.6582 2.00000 275 -0.6184 2.00000 276 -0.5664 2.00000 277 -0.5535 2.00000 278 -0.5012 2.00000 279 -0.4332 2.00000 280 -0.4198 2.00000 281 5.3347 0.00000 282 5.7169 0.00000 283 5.7525 0.00000 284 5.8083 0.00000 285 6.3478 0.00000 286 6.4787 0.00000 287 6.6253 0.00000 288 6.7023 0.00000 289 6.8651 0.00000 290 6.8963 0.00000 291 7.0735 0.00000 292 7.1121 0.00000 293 7.1403 0.00000 294 7.1788 0.00000 295 7.2055 0.00000 296 7.3305 0.00000 297 7.3752 0.00000 298 7.4241 0.00000 299 7.5041 0.00000 300 7.5336 0.00000 301 7.5396 0.00000 302 7.6344 0.00000 303 7.6360 0.00000 304 7.7488 0.00000 305 7.7846 0.00000 306 7.8191 0.00000 307 7.8795 0.00000 308 7.9076 0.00000 309 7.9240 0.00000 310 7.9442 0.00000 311 7.9560 0.00000 312 8.0215 0.00000 313 8.0363 0.00000 314 8.0847 0.00000 315 8.1033 0.00000 316 8.1481 0.00000 317 8.1634 0.00000 318 8.1781 0.00000 319 8.2067 0.00000 320 8.2666 0.00000 321 8.3413 0.00000 322 8.3851 0.00000 323 8.4189 0.00000 324 8.4577 0.00000 325 8.4639 0.00000 326 8.4761 0.00000 327 8.4946 0.00000 328 8.5490 0.00000 329 8.5871 0.00000 330 8.6152 0.00000 331 8.6216 0.00000 332 8.6557 0.00000 333 8.6645 0.00000 334 8.7495 0.00000 335 8.7866 0.00000 336 8.7941 0.00000 337 8.8105 0.00000 338 8.8334 0.00000 339 8.8625 0.00000 340 8.8754 0.00000 341 8.9256 0.00000 342 8.9758 0.00000 343 9.0248 0.00000 344 9.0393 0.00000 345 9.0771 0.00000 346 9.0896 0.00000 347 9.0989 0.00000 348 9.1413 0.00000 349 9.1551 0.00000 350 9.2147 0.00000 351 9.2320 0.00000 352 9.2575 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0897 2.00000 2 -28.0897 2.00000 3 -27.8001 2.00000 4 -27.8001 2.00000 5 -27.5833 2.00000 6 -27.5832 2.00000 7 -27.5767 2.00000 8 -27.5766 2.00000 9 -23.4458 2.00000 10 -23.4395 2.00000 11 -23.3839 2.00000 12 -23.3772 2.00000 13 -23.1463 2.00000 14 -23.1357 2.00000 15 -23.0763 2.00000 16 -23.0717 2.00000 17 -20.2042 2.00000 18 -20.2031 2.00000 19 -19.8290 2.00000 20 -19.7767 2.00000 21 -19.7659 2.00000 22 -19.7583 2.00000 23 -19.7568 2.00000 24 -19.7423 2.00000 25 -19.7362 2.00000 26 -19.6928 2.00000 27 -19.6484 2.00000 28 -19.6467 2.00000 29 -19.6237 2.00000 30 -19.6204 2.00000 31 -19.5426 2.00000 32 -19.5368 2.00000 33 -19.5068 2.00000 34 -19.4923 2.00000 35 -19.4799 2.00000 36 -19.4265 2.00000 37 -19.2619 2.00000 38 -19.2527 2.00000 39 -19.2086 2.00000 40 -19.1857 2.00000 41 -19.1827 2.00000 42 -19.1695 2.00000 43 -19.1469 2.00000 44 -19.1417 2.00000 45 -19.1344 2.00000 46 -19.1140 2.00000 47 -19.0750 2.00000 48 -19.0581 2.00000 49 -19.0488 2.00000 50 -19.0295 2.00000 51 -19.0081 2.00000 52 -18.9555 2.00000 53 -18.9311 2.00000 54 -18.9143 2.00000 55 -18.9134 2.00000 56 -18.8870 2.00000 57 -18.8650 2.00000 58 -18.8636 2.00000 59 -18.8410 2.00000 60 -18.8226 2.00000 61 -18.7805 2.00000 62 -18.7602 2.00000 63 -13.4709 2.00000 64 -13.4701 2.00000 65 -13.0451 2.00000 66 -13.0450 2.00000 67 -12.9321 2.00000 68 -12.9302 2.00000 69 -12.8026 2.00000 70 -12.7980 2.00000 71 -11.6141 2.00000 72 -11.6140 2.00000 73 -11.5873 2.00000 74 -11.5843 2.00000 75 -11.5640 2.00000 76 -11.5638 2.00000 77 -11.3414 2.00000 78 -11.3410 2.00000 79 -11.2974 2.00000 80 -11.2959 2.00000 81 -11.2848 2.00000 82 -11.2847 2.00000 83 -11.1715 2.00000 84 -11.1615 2.00000 85 -11.1314 2.00000 86 -11.1257 2.00000 87 -11.1016 2.00000 88 -11.0974 2.00000 89 -11.0798 2.00000 90 -11.0776 2.00000 91 -11.0775 2.00000 92 -11.0759 2.00000 93 -11.0625 2.00000 94 -11.0611 2.00000 95 -9.4109 2.00000 96 -9.2078 2.00000 97 -9.1990 2.00000 98 -9.1840 2.00000 99 -9.0359 2.00000 100 -8.9484 2.00000 101 -8.9325 2.00000 102 -8.7228 2.00000 103 -8.1102 2.00000 104 -8.0907 2.00000 105 -7.8213 2.00000 106 -7.6950 2.00000 107 -7.6839 2.00000 108 -7.6455 2.00000 109 -7.6259 2.00000 110 -7.6231 2.00000 111 -7.5844 2.00000 112 -7.5794 2.00000 113 -7.4936 2.00000 114 -7.4925 2.00000 115 -7.4804 2.00000 116 -7.4354 2.00000 117 -7.4298 2.00000 118 -7.4212 2.00000 119 -7.3240 2.00000 120 -7.2933 2.00000 121 -7.2170 2.00000 122 -7.1785 2.00000 123 -7.1752 2.00000 124 -7.1277 2.00000 125 -7.0029 2.00000 126 -6.8863 2.00000 127 -6.8786 2.00000 128 -6.8665 2.00000 129 -6.7567 2.00000 130 -6.7179 2.00000 131 -6.7033 2.00000 132 -6.6021 2.00000 133 -6.6003 2.00000 134 -6.5850 2.00000 135 -6.5280 2.00000 136 -6.4842 2.00000 137 -6.3457 2.00000 138 -6.3384 2.00000 139 -6.3132 2.00000 140 -6.2972 2.00000 141 -6.2700 2.00000 142 -6.1797 2.00000 143 -6.1467 2.00000 144 -6.1300 2.00000 145 -5.9811 2.00000 146 -5.9237 2.00000 147 -5.7346 2.00000 148 -5.7285 2.00000 149 -5.3319 2.00000 150 -5.2460 2.00000 151 -5.2428 2.00000 152 -5.1934 2.00000 153 -5.1850 2.00000 154 -5.1299 2.00000 155 -4.9541 2.00000 156 -4.9137 2.00000 157 -4.7851 2.00000 158 -4.6713 2.00000 159 -4.6707 2.00000 160 -4.5751 2.00000 161 -4.4702 2.00000 162 -4.4610 2.00000 163 -4.4580 2.00000 164 -4.4024 2.00000 165 -4.2687 2.00000 166 -4.2530 2.00000 167 -4.1872 2.00000 168 -4.1465 2.00000 169 -3.7665 2.00000 170 -3.7478 2.00000 171 -3.7082 2.00000 172 -3.6184 2.00000 173 -3.5618 2.00000 174 -3.5096 2.00000 175 -3.4915 2.00000 176 -3.4236 2.00000 177 -3.4117 2.00000 178 -3.4032 2.00000 179 -3.3881 2.00000 180 -3.3795 2.00000 181 -3.2864 2.00000 182 -3.2816 2.00000 183 -3.2558 2.00000 184 -3.2195 2.00000 185 -3.2171 2.00000 186 -3.1519 2.00000 187 -3.1118 2.00000 188 -3.1066 2.00000 189 -3.0952 2.00000 190 -3.0921 2.00000 191 -3.0704 2.00000 192 -3.0425 2.00000 193 -3.0152 2.00000 194 -2.9589 2.00000 195 -2.9491 2.00000 196 -2.8623 2.00000 197 -2.8601 2.00000 198 -2.8260 2.00000 199 -2.8180 2.00000 200 -2.7975 2.00000 201 -2.7308 2.00000 202 -2.7196 2.00000 203 -2.6616 2.00000 204 -2.6584 2.00000 205 -2.6319 2.00000 206 -2.5771 2.00000 207 -2.5741 2.00000 208 -2.5502 2.00000 209 -2.4221 2.00000 210 -2.3439 2.00000 211 -2.3362 2.00000 212 -2.2889 2.00000 213 -2.2534 2.00000 214 -2.2446 2.00000 215 -2.2137 2.00000 216 -2.1156 2.00000 217 -2.1060 2.00000 218 -2.0525 2.00000 219 -1.9634 2.00000 220 -1.9198 2.00000 221 -1.8913 2.00000 222 -1.8181 2.00000 223 -1.8103 2.00000 224 -1.7939 2.00000 225 -1.7900 2.00000 226 -1.7704 2.00000 227 -1.7060 2.00000 228 -1.6633 2.00000 229 -1.6581 2.00000 230 -1.6261 2.00000 231 -1.6184 2.00000 232 -1.5968 2.00000 233 -1.5845 2.00000 234 -1.5440 2.00000 235 -1.4984 2.00000 236 -1.4533 2.00000 237 -1.3576 2.00000 238 -1.3281 2.00000 239 -1.3181 2.00000 240 -1.2946 2.00000 241 -1.2799 2.00000 242 -1.2627 2.00000 243 -1.2576 2.00000 244 -1.1930 2.00000 245 -1.1912 2.00000 246 -1.1687 2.00000 247 -1.1410 2.00000 248 -1.1278 2.00000 249 -1.1095 2.00000 250 -1.0796 2.00000 251 -1.0386 2.00000 252 -1.0236 2.00000 253 -0.9935 2.00000 254 -0.9770 2.00000 255 -0.9763 2.00000 256 -0.9662 2.00000 257 -0.9311 2.00000 258 -0.9290 2.00000 259 -0.9040 2.00000 260 -0.9025 2.00000 261 -0.8878 2.00000 262 -0.8867 2.00000 263 -0.8572 2.00000 264 -0.8566 2.00000 265 -0.8500 2.00000 266 -0.8148 2.00000 267 -0.8098 2.00000 268 -0.8021 2.00000 269 -0.7998 2.00000 270 -0.7709 2.00000 271 -0.7624 2.00000 272 -0.7272 2.00000 273 -0.6849 2.00000 274 -0.6561 2.00000 275 -0.6199 2.00000 276 -0.5810 2.00000 277 -0.5472 2.00000 278 -0.5171 2.00000 279 -0.4180 2.00000 280 -0.4162 2.00000 281 5.4267 0.00000 282 5.6830 0.00000 283 5.8792 0.00000 284 5.9723 0.00000 285 6.0078 0.00000 286 6.2254 0.00000 287 6.5183 0.00000 288 6.7027 0.00000 289 6.8780 0.00000 290 6.9111 0.00000 291 7.1075 0.00000 292 7.1311 0.00000 293 7.1972 0.00000 294 7.3207 0.00000 295 7.3407 0.00000 296 7.3481 0.00000 297 7.3744 0.00000 298 7.4255 0.00000 299 7.4524 0.00000 300 7.5394 0.00000 301 7.5680 0.00000 302 7.7327 0.00000 303 7.7483 0.00000 304 7.7688 0.00000 305 7.7933 0.00000 306 7.8174 0.00000 307 7.8219 0.00000 308 7.8788 0.00000 309 7.8918 0.00000 310 7.9596 0.00000 311 8.0096 0.00000 312 8.0473 0.00000 313 8.0795 0.00000 314 8.0845 0.00000 315 8.1077 0.00000 316 8.1174 0.00000 317 8.1681 0.00000 318 8.2255 0.00000 319 8.2423 0.00000 320 8.2572 0.00000 321 8.2664 0.00000 322 8.2725 0.00000 323 8.3336 0.00000 324 8.3417 0.00000 325 8.4279 0.00000 326 8.4736 0.00000 327 8.5298 0.00000 328 8.5804 0.00000 329 8.5861 0.00000 330 8.5907 0.00000 331 8.6304 0.00000 332 8.6544 0.00000 333 8.6603 0.00000 334 8.7167 0.00000 335 8.7428 0.00000 336 8.7677 0.00000 337 8.7959 0.00000 338 8.8420 0.00000 339 8.8703 0.00000 340 8.8863 0.00000 341 8.8961 0.00000 342 8.9263 0.00000 343 8.9791 0.00000 344 9.0521 0.00000 345 9.0709 0.00000 346 9.0718 0.00000 347 9.1773 0.00000 348 9.1810 0.00000 349 9.2206 0.00000 350 9.2235 0.00000 351 9.2786 0.00000 352 9.2823 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.128 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.128 -2.145 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.752 -0.000 -0.000 -16.505 -0.000 -0.000 -0.000 -0.001 -0.000 -16.755 0.001 -0.000 -16.509 0.001 -0.002 -0.002 -0.000 0.001 -16.756 -0.000 0.001 -16.509 -0.000 -0.000 -16.505 -0.000 -0.000 -16.255 -0.000 -0.000 -0.000 -0.001 -0.000 -16.509 0.001 -0.000 -16.258 0.001 -0.002 -0.002 -0.000 0.001 -16.509 -0.000 0.001 -16.259 -0.000 -0.000 -0.003 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.002 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.011 -0.040 0.000 0.012 0.041 0.000 0.000 0.000 -0.001 0.001 -0.006 0.219 0.000 0.082 0.062 0.000 -0.073 -0.039 0.000 0.000 0.001 -0.001 -0.003 0.000 0.000 3.458 0.000 0.000 -1.417 0.000 -0.000 0.039 0.006 0.000 0.000 0.000 -0.011 0.082 0.000 3.221 -0.014 0.000 -1.223 0.023 0.000 0.000 0.036 -0.009 -0.006 -0.040 0.062 0.000 -0.014 3.193 0.000 0.022 -1.196 0.000 0.000 -0.025 -0.014 0.002 0.000 0.000 -1.417 0.000 0.000 1.387 0.000 0.000 -0.030 -0.005 0.000 0.000 0.000 0.012 -0.073 0.000 -1.223 0.022 0.000 1.234 -0.031 0.000 0.000 -0.030 0.011 0.005 0.041 -0.039 -0.000 0.023 -1.196 0.000 -0.031 1.210 0.000 0.000 0.019 0.012 0.001 0.000 0.000 0.039 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.005 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.000 0.001 0.000 0.036 -0.025 0.000 -0.030 0.019 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.009 -0.014 0.000 0.011 0.012 0.000 0.000 0.001 0.003 -0.000 0.001 -0.003 0.000 -0.006 0.002 0.000 0.005 0.001 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2987538 Edisp (eV): -12.60002 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.95309 1156.95309 1156.95309 Ewald -5392.69328 -8135.62808 -7467.81160 0.00000 -0.00000 373.35569 Hartree 5808.97623 3984.53714 4279.01158 0.00001 0.00001 316.21868 E(xc) -2509.71135 -2514.54329 -2511.78437 0.00016 0.00002 0.86692 Local -8693.64851 -4319.94068 -5135.97137 0.00161 -0.00005 -698.12261 n-local -687.51686 -696.43815 -691.01738 -0.01409 0.00009 -2.29023 augment 157.04354 169.02363 158.74773 0.00015 0.00065 1.70814 Kinetic 10174.06664 10371.56116 10227.41048 0.06301 0.00296 7.92339 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.60115 -14.68777 -13.84671 -0.00000 0.00000 0.44834 ------------------------------------------------------------------------------------- Total -0.13165 0.83705 1.69146 0.00000 0.00000 0.10832 in kB -0.14133 0.89857 1.81578 0.00000 0.00000 0.11628 external pressure = 0.86 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.48 direct lattice vectors reciprocal lattice vectors 19.717192937 0.000000000 -0.184333797 0.050762206 -0.062489392 0.004818455 9.858596469 8.001358037 -0.092166899 0.000000000 0.124978784 0.000000000 -0.898780142 0.000000000 9.468608864 0.000988233 0.000000000 0.105705940 length of vectors 19.718054576 12.697328439 9.511170252 0.080653228 0.124978784 0.105710560 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.472E-05 0.577E+02 0.129E+03 -.892E-11 -.580E+02 0.967E+00 0.000E+00 0.355E+00 0.789E-02 0.419E-06 -.267E-02 0.130E+03 -.472E-05 -.577E+02 -.129E+03 0.465E-11 0.580E+02 -.967E+00 0.000E+00 -.355E+00 -.789E-02 -.419E-06 0.267E-02 -.141E+03 0.240E-05 0.789E+02 0.141E+03 0.207E-10 -.786E+02 0.612E+00 0.000E+00 -.350E+00 -.400E-02 -.541E-06 0.118E-03 0.141E+03 -.240E-05 -.789E+02 -.141E+03 -.188E-10 0.786E+02 -.612E+00 0.000E+00 0.350E+00 0.400E-02 0.541E-06 -.118E-03 -.321E+02 -.726E+02 -.701E+02 0.315E+02 0.721E+02 0.705E+02 0.557E+00 0.499E+00 -.355E+00 0.450E-02 -.357E-02 0.541E-02 0.321E+02 -.726E+02 0.701E+02 -.315E+02 0.721E+02 -.705E+02 -.557E+00 0.499E+00 0.355E+00 -.450E-02 -.357E-02 -.541E-02 0.321E+02 0.726E+02 0.701E+02 -.315E+02 -.721E+02 -.705E+02 -.557E+00 -.499E+00 0.355E+00 -.450E-02 0.357E-02 -.541E-02 -.321E+02 0.726E+02 -.701E+02 0.315E+02 -.721E+02 0.705E+02 0.557E+00 -.499E+00 -.355E+00 0.450E-02 0.357E-02 0.541E-02 -.768E-12 0.333E-13 -.210E-11 0.374E-11 0.850E-12 -.451E-11 -.840E-25 0.000E+00 0.258E-25 -.921E-12 -.995E-13 0.272E-12 0.270E-13 0.374E-13 0.700E-15 -.662E-12 -.105E-11 0.441E-13 -.630E-25 0.000E+00 -.129E-25 -.181E-12 -.263E-12 -.100E-11 -.947E-14 -.589E-13 -.176E-13 -.376E-11 0.849E-11 0.211E-11 0.465E-24 0.000E+00 0.000E+00 0.933E-12 -.214E-12 0.462E-12 -.472E-12 -.503E-12 0.190E-11 0.512E-13 -.502E-12 0.127E-12 -.446E-24 0.000E+00 0.000E+00 0.744E-12 0.484E-12 0.131E-11 0.362E+01 -.682E+00 0.234E+01 -.355E+01 0.910E+00 -.268E+01 -.516E-01 -.189E+00 0.339E+00 0.421E-03 -.117E-02 -.953E-03 -.362E+01 -.682E+00 -.234E+01 0.355E+01 0.910E+00 0.268E+01 0.516E-01 -.189E+00 -.339E+00 -.421E-03 -.117E-02 0.952E-03 -.362E+01 0.682E+00 -.234E+01 0.355E+01 -.910E+00 0.268E+01 0.516E-01 0.189E+00 -.339E+00 -.421E-03 0.117E-02 0.953E-03 0.362E+01 0.682E+00 0.234E+01 -.355E+01 -.910E+00 -.268E+01 -.516E-01 0.189E+00 0.339E+00 0.421E-03 0.117E-02 -.952E-03 -.527E+02 0.345E+00 -.934E+01 0.516E+02 -.267E+01 0.937E+01 0.113E+01 0.229E+01 -.310E-01 0.563E-04 -.231E-02 -.128E-02 0.527E+02 0.345E+00 0.934E+01 -.516E+02 -.267E+01 -.937E+01 -.113E+01 0.229E+01 0.310E-01 -.566E-04 -.231E-02 0.128E-02 0.527E+02 -.345E+00 0.934E+01 -.516E+02 0.267E+01 -.937E+01 -.113E+01 -.229E+01 0.310E-01 -.563E-04 0.231E-02 0.128E-02 -.527E+02 -.345E+00 -.934E+01 0.516E+02 0.267E+01 0.937E+01 0.113E+01 -.229E+01 -.310E-01 0.566E-04 0.231E-02 -.128E-02 0.562E+02 -.108E+02 0.146E+01 -.587E+02 0.122E+02 -.124E+01 0.246E+01 -.133E+01 -.203E+00 -.995E-03 -.485E-02 -.160E-02 -.562E+02 -.108E+02 -.146E+01 0.587E+02 0.122E+02 0.124E+01 -.246E+01 -.133E+01 0.203E+00 0.994E-03 -.485E-02 0.161E-02 -.562E+02 0.108E+02 -.146E+01 0.587E+02 -.122E+02 0.124E+01 -.246E+01 0.133E+01 0.203E+00 0.995E-03 0.485E-02 0.160E-02 0.562E+02 0.108E+02 0.146E+01 -.587E+02 -.122E+02 -.124E+01 0.246E+01 0.133E+01 -.203E+00 -.994E-03 0.485E-02 -.161E-02 -.930E+01 0.369E-06 -.501E+02 0.895E+01 0.167E-10 0.504E+02 0.330E+00 0.542E-19 -.282E+00 -.420E-02 -.439E-06 -.496E-02 0.930E+01 -.369E-06 0.501E+02 -.895E+01 -.192E-10 -.504E+02 -.330E+00 -.542E-19 0.282E+00 0.420E-02 0.439E-06 0.496E-02 0.139E+02 -.111E-06 0.449E+02 -.141E+02 0.925E-11 -.454E+02 0.167E+00 0.000E+00 0.536E+00 0.133E-02 -.239E-06 0.137E-02 -.139E+02 0.111E-06 -.449E+02 0.141E+02 -.109E-10 0.454E+02 -.167E+00 0.000E+00 -.536E+00 -.133E-02 0.239E-06 -.137E-02 0.215E+02 -.796E+02 0.339E+02 -.218E+02 0.798E+02 -.344E+02 0.302E+00 -.106E+00 0.422E+00 0.451E-02 -.130E-02 -.875E-03 -.215E+02 -.796E+02 -.339E+02 0.218E+02 0.798E+02 0.344E+02 -.302E+00 -.106E+00 -.422E+00 -.451E-02 -.130E-02 0.875E-03 -.215E+02 0.796E+02 -.339E+02 0.218E+02 -.798E+02 0.344E+02 -.302E+00 0.106E+00 -.422E+00 -.451E-02 0.130E-02 0.875E-03 0.215E+02 0.796E+02 0.339E+02 -.218E+02 -.798E+02 -.344E+02 0.302E+00 0.106E+00 0.422E+00 0.451E-02 0.130E-02 -.875E-03 0.204E+02 -.222E+03 0.106E+03 -.312E+02 0.257E+03 -.127E+03 0.109E+02 -.350E+02 0.204E+02 -.508E-03 0.948E-03 -.130E-02 -.204E+02 -.222E+03 -.106E+03 0.312E+02 0.257E+03 0.127E+03 -.109E+02 -.350E+02 -.204E+02 0.508E-03 0.948E-03 0.130E-02 -.204E+02 0.222E+03 -.106E+03 0.312E+02 -.257E+03 0.127E+03 -.109E+02 0.350E+02 -.204E+02 0.508E-03 -.948E-03 0.130E-02 0.204E+02 0.222E+03 0.106E+03 -.312E+02 -.257E+03 -.127E+03 0.109E+02 0.350E+02 0.204E+02 -.508E-03 -.948E-03 -.130E-02 0.122E+02 0.223E+03 0.107E+03 -.211E+02 -.260E+03 -.129E+03 0.888E+01 0.372E+02 0.224E+02 0.207E-02 -.142E-02 0.729E-03 -.122E+02 0.223E+03 -.107E+03 0.211E+02 -.260E+03 0.129E+03 -.888E+01 0.372E+02 -.224E+02 -.207E-02 -.142E-02 -.729E-03 -.122E+02 -.223E+03 -.107E+03 0.211E+02 0.260E+03 0.129E+03 -.888E+01 -.372E+02 -.224E+02 -.207E-02 0.142E-02 -.729E-03 0.122E+02 -.223E+03 0.107E+03 -.211E+02 0.260E+03 -.129E+03 0.888E+01 -.372E+02 0.224E+02 0.207E-02 0.142E-02 0.729E-03 0.357E+02 0.146E+02 -.235E+03 -.495E+02 -.161E+02 0.276E+03 0.139E+02 0.149E+01 -.411E+02 0.211E-02 -.285E-02 -.139E-02 -.357E+02 0.146E+02 0.235E+03 0.495E+02 -.161E+02 -.276E+03 -.139E+02 0.149E+01 0.411E+02 -.211E-02 -.285E-02 0.139E-02 -.357E+02 -.146E+02 0.235E+03 0.495E+02 0.161E+02 -.276E+03 -.139E+02 -.149E+01 0.411E+02 -.211E-02 0.285E-02 0.139E-02 0.357E+02 -.146E+02 -.235E+03 -.495E+02 0.161E+02 0.276E+03 0.139E+02 -.149E+01 -.411E+02 0.211E-02 0.285E-02 -.139E-02 -.889E+01 -.202E+03 0.100E+03 0.233E+00 0.236E+03 -.117E+03 0.873E+01 -.340E+02 0.165E+02 0.500E-02 -.411E-02 -.134E-02 0.889E+01 -.202E+03 -.100E+03 -.233E+00 0.236E+03 0.117E+03 -.873E+01 -.340E+02 -.165E+02 -.500E-02 -.411E-02 0.134E-02 0.889E+01 0.202E+03 -.100E+03 -.233E+00 -.236E+03 0.117E+03 -.873E+01 0.340E+02 -.165E+02 -.500E-02 0.411E-02 0.134E-02 -.889E+01 0.202E+03 0.100E+03 0.233E+00 -.236E+03 -.117E+03 0.873E+01 0.340E+02 0.165E+02 0.500E-02 0.411E-02 -.134E-02 0.271E+01 0.187E+03 0.108E+03 -.118E+02 -.220E+03 -.125E+03 0.914E+01 0.324E+02 0.169E+02 -.109E-02 -.997E-03 -.211E-02 -.271E+01 0.187E+03 -.108E+03 0.118E+02 -.220E+03 0.125E+03 -.914E+01 0.324E+02 -.169E+02 0.109E-02 -.997E-03 0.211E-02 -.271E+01 -.187E+03 -.108E+03 0.118E+02 0.220E+03 0.125E+03 -.914E+01 -.324E+02 -.169E+02 0.109E-02 0.997E-03 0.211E-02 0.271E+01 -.187E+03 0.108E+03 -.118E+02 0.220E+03 -.125E+03 0.914E+01 -.324E+02 0.169E+02 -.109E-02 0.997E-03 -.211E-02 0.213E+02 -.248E+02 -.211E+03 -.335E+02 0.273E+02 0.249E+03 0.122E+02 -.249E+01 -.385E+02 -.192E-02 -.270E-02 -.331E-02 -.213E+02 -.248E+02 0.211E+03 0.335E+02 0.273E+02 -.249E+03 -.122E+02 -.249E+01 0.385E+02 0.192E-02 -.269E-02 0.331E-02 -.213E+02 0.248E+02 0.211E+03 0.335E+02 -.273E+02 -.249E+03 -.122E+02 0.249E+01 0.385E+02 0.192E-02 0.270E-02 0.331E-02 0.213E+02 0.248E+02 -.211E+03 -.335E+02 -.273E+02 0.249E+03 0.122E+02 0.249E+01 -.385E+02 -.192E-02 0.269E-02 -.331E-02 -.244E+03 -.511E+02 -.110E+02 0.284E+03 0.580E+02 0.149E+02 -.403E+02 -.683E+01 -.380E+01 0.147E-02 -.375E-03 0.118E-02 0.244E+03 -.511E+02 0.110E+02 -.284E+03 0.580E+02 -.149E+02 0.403E+02 -.683E+01 0.380E+01 -.147E-02 -.375E-03 -.118E-02 0.244E+03 0.511E+02 0.110E+02 -.284E+03 -.580E+02 -.149E+02 0.403E+02 0.683E+01 0.380E+01 -.147E-02 0.375E-03 -.118E-02 -.244E+03 0.511E+02 -.110E+02 0.284E+03 -.580E+02 0.149E+02 -.403E+02 0.683E+01 -.380E+01 0.147E-02 0.375E-03 0.118E-02 -.280E+03 0.127E+02 0.636E+01 0.327E+03 -.142E+02 -.569E+01 -.471E+02 0.153E+01 -.723E+00 0.731E-03 -.185E-02 -.343E-03 0.280E+03 0.127E+02 -.636E+01 -.327E+03 -.142E+02 0.569E+01 0.471E+02 0.153E+01 0.723E+00 -.731E-03 -.185E-02 0.343E-03 0.280E+03 -.127E+02 -.636E+01 -.327E+03 0.142E+02 0.569E+01 0.471E+02 -.153E+01 0.723E+00 -.731E-03 0.185E-02 0.343E-03 -.280E+03 -.127E+02 0.636E+01 0.327E+03 0.142E+02 -.569E+01 -.471E+02 -.153E+01 -.723E+00 0.731E-03 0.185E-02 -.343E-03 0.768E+01 0.123E-04 -.111E+03 -.343E+02 0.879E-11 0.856E+02 0.267E+02 0.000E+00 0.252E+02 -.573E-03 0.131E-06 -.649E-02 -.768E+01 -.123E-04 0.111E+03 0.343E+02 -.104E-10 -.856E+02 -.267E+02 0.000E+00 -.252E+02 0.573E-03 -.131E-06 0.649E-02 0.114E+01 0.433E-05 -.110E+03 -.433E+01 0.409E-11 0.776E+02 0.313E+01 -.271E-19 0.329E+02 0.130E-03 0.975E-07 0.380E-03 -.114E+01 -.433E-05 0.110E+03 0.433E+01 0.674E-11 -.776E+02 -.313E+01 0.271E-19 -.329E+02 -.130E-03 -.975E-07 -.380E-03 0.240E+02 0.541E+02 -.938E+01 -.288E+02 -.206E+02 0.146E+01 0.480E+01 -.335E+02 0.794E+01 -.483E-03 -.451E-02 -.644E-03 -.240E+02 0.541E+02 0.938E+01 0.288E+02 -.206E+02 -.146E+01 -.480E+01 -.335E+02 -.794E+01 0.483E-03 -.451E-02 0.644E-03 -.240E+02 -.541E+02 0.938E+01 0.288E+02 0.206E+02 -.146E+01 -.480E+01 0.335E+02 -.794E+01 0.483E-03 0.451E-02 0.644E-03 0.240E+02 -.541E+02 -.938E+01 -.288E+02 0.206E+02 0.146E+01 0.480E+01 0.335E+02 0.794E+01 -.483E-03 0.451E-02 -.644E-03 0.199E+02 -.110E+03 0.160E+03 -.550E+02 0.103E+03 -.179E+03 0.351E+02 0.663E+01 0.191E+02 0.214E-02 -.316E-02 -.742E-03 -.199E+02 -.110E+03 -.160E+03 0.550E+02 0.103E+03 0.179E+03 -.351E+02 0.663E+01 -.191E+02 -.214E-02 -.316E-02 0.742E-03 -.199E+02 0.110E+03 -.160E+03 0.550E+02 -.103E+03 0.179E+03 -.351E+02 -.663E+01 -.191E+02 -.214E-02 0.316E-02 0.742E-03 0.199E+02 0.110E+03 0.160E+03 -.550E+02 -.103E+03 -.179E+03 0.351E+02 -.663E+01 0.191E+02 0.214E-02 0.316E-02 -.742E-03 -.923E+01 0.680E+02 0.108E+03 -.147E+02 -.401E+02 -.120E+03 0.239E+02 -.279E+02 0.121E+02 -.208E-02 -.161E-02 0.209E-02 0.923E+01 0.680E+02 -.108E+03 0.147E+02 -.401E+02 0.120E+03 -.239E+02 -.279E+02 -.121E+02 0.208E-02 -.161E-02 -.209E-02 0.923E+01 -.680E+02 -.108E+03 0.147E+02 0.401E+02 0.120E+03 -.239E+02 0.279E+02 -.121E+02 0.208E-02 0.161E-02 -.209E-02 -.923E+01 -.680E+02 0.108E+03 -.147E+02 0.401E+02 -.120E+03 0.239E+02 0.279E+02 0.121E+02 -.208E-02 0.161E-02 0.209E-02 -.240E+02 0.279E+02 -.266E+02 0.448E+02 -.547E+01 0.392E+02 -.208E+02 -.225E+02 -.126E+02 -.109E-02 0.216E-02 -.450E-02 0.240E+02 0.279E+02 0.266E+02 -.448E+02 -.547E+01 -.392E+02 0.208E+02 -.225E+02 0.126E+02 0.109E-02 0.216E-02 0.450E-02 0.240E+02 -.279E+02 0.266E+02 -.448E+02 0.547E+01 -.392E+02 0.208E+02 0.225E+02 0.126E+02 0.109E-02 -.216E-02 0.450E-02 -.240E+02 -.279E+02 -.266E+02 0.448E+02 0.547E+01 0.392E+02 -.208E+02 0.225E+02 -.126E+02 -.109E-02 -.216E-02 -.450E-02 0.371E+02 0.612E-06 -.548E+02 -.639E+02 -.315E-11 0.312E+02 0.268E+02 0.000E+00 0.237E+02 0.544E-02 0.306E-06 0.763E-02 -.371E+02 -.612E-06 0.548E+02 0.639E+02 0.240E-11 -.312E+02 -.268E+02 0.000E+00 -.237E+02 -.544E-02 -.306E-06 -.763E-02 -.745E+02 0.523E-05 -.793E+01 0.822E+02 0.252E-11 0.674E+01 -.768E+01 0.000E+00 0.131E+01 -.459E-03 -.124E-07 -.850E-03 0.745E+02 -.523E-05 0.793E+01 -.822E+02 -.229E-11 -.674E+01 0.768E+01 0.000E+00 -.131E+01 0.459E-03 0.124E-07 0.850E-03 0.768E+00 0.171E-06 -.966E+02 -.127E+01 0.215E-11 0.105E+03 0.428E+00 0.000E+00 -.821E+01 0.614E-04 0.421E-07 -.108E-02 -.768E+00 -.171E-06 0.966E+02 0.127E+01 -.233E-11 -.105E+03 -.428E+00 0.000E+00 0.821E+01 -.614E-04 -.421E-07 0.108E-02 -.514E+02 0.339E-05 -.386E+02 0.580E+02 0.295E-12 0.415E+02 -.660E+01 0.000E+00 -.288E+01 0.522E-03 0.669E-07 0.427E-03 0.514E+02 -.339E-05 0.386E+02 -.580E+02 0.116E-12 -.415E+02 0.660E+01 0.000E+00 0.288E+01 -.522E-03 -.669E-07 -.427E-03 0.495E+02 -.470E-06 -.893E+02 -.548E+02 0.572E-12 0.960E+02 0.528E+01 0.000E+00 -.658E+01 -.446E-03 -.311E-07 0.729E-03 -.495E+02 0.470E-06 0.893E+02 0.548E+02 -.234E-12 -.960E+02 -.528E+01 0.000E+00 0.658E+01 0.446E-03 0.311E-07 -.729E-03 -.356E+02 0.291E+02 -.476E+02 0.400E+02 -.312E+02 0.526E+02 -.439E+01 0.206E+01 -.500E+01 -.144E-03 -.233E-03 0.438E-03 0.356E+02 0.291E+02 0.476E+02 -.400E+02 -.312E+02 -.526E+02 0.439E+01 0.206E+01 0.500E+01 0.144E-03 -.233E-03 -.438E-03 0.356E+02 -.291E+02 0.476E+02 -.400E+02 0.312E+02 -.526E+02 0.439E+01 -.206E+01 0.500E+01 0.144E-03 0.233E-03 -.438E-03 -.356E+02 -.291E+02 -.476E+02 0.400E+02 0.312E+02 0.526E+02 -.439E+01 -.206E+01 -.500E+01 -.144E-03 0.233E-03 0.438E-03 0.411E+02 0.657E+02 0.206E+02 -.455E+02 -.719E+02 -.229E+02 0.429E+01 0.612E+01 0.230E+01 0.226E-03 -.453E-04 0.367E-03 -.411E+02 0.657E+02 -.206E+02 0.455E+02 -.719E+02 0.229E+02 -.429E+01 0.612E+01 -.230E+01 -.226E-03 -.452E-04 -.367E-03 -.411E+02 -.657E+02 -.206E+02 0.455E+02 0.719E+02 0.229E+02 -.429E+01 -.612E+01 -.230E+01 -.226E-03 0.453E-04 -.367E-03 0.411E+02 -.657E+02 0.206E+02 -.455E+02 0.719E+02 -.229E+02 0.429E+01 -.612E+01 0.230E+01 0.226E-03 0.452E-04 0.367E-03 -.636E+02 -.180E+02 0.456E+02 0.707E+02 0.177E+02 -.490E+02 -.707E+01 0.413E+00 0.338E+01 0.731E-03 -.400E-03 -.223E-03 0.636E+02 -.180E+02 -.456E+02 -.707E+02 0.177E+02 0.490E+02 0.707E+01 0.413E+00 -.338E+01 -.731E-03 -.400E-03 0.223E-03 0.636E+02 0.180E+02 -.456E+02 -.707E+02 -.177E+02 0.490E+02 0.707E+01 -.413E+00 -.338E+01 -.731E-03 0.400E-03 0.223E-03 -.636E+02 0.180E+02 0.456E+02 0.707E+02 -.177E+02 -.490E+02 -.707E+01 -.413E+00 0.338E+01 0.731E-03 0.400E-03 -.223E-03 -.171E+02 -.459E+02 -.227E+02 0.183E+02 0.495E+02 0.296E+02 -.115E+01 -.356E+01 -.685E+01 0.637E-03 -.356E-03 -.329E-03 0.171E+02 -.459E+02 0.227E+02 -.183E+02 0.495E+02 -.296E+02 0.115E+01 -.356E+01 0.685E+01 -.637E-03 -.356E-03 0.329E-03 0.171E+02 0.459E+02 0.227E+02 -.183E+02 -.495E+02 -.296E+02 0.115E+01 0.356E+01 0.685E+01 -.637E-03 0.356E-03 0.329E-03 -.171E+02 0.459E+02 -.227E+02 0.183E+02 -.495E+02 0.296E+02 -.115E+01 0.356E+01 -.685E+01 0.637E-03 0.356E-03 -.329E-03 -.631E+02 0.365E+02 0.476E+02 0.697E+02 -.390E+02 -.519E+02 -.661E+01 0.248E+01 0.425E+01 0.391E-03 -.411E-03 0.313E-03 0.631E+02 0.365E+02 -.476E+02 -.697E+02 -.390E+02 0.519E+02 0.661E+01 0.248E+01 -.425E+01 -.391E-03 -.411E-03 -.313E-03 0.631E+02 -.365E+02 -.476E+02 -.697E+02 0.390E+02 0.519E+02 0.661E+01 -.248E+01 -.425E+01 -.391E-03 0.411E-03 -.313E-03 -.631E+02 -.365E+02 0.476E+02 0.697E+02 0.390E+02 -.519E+02 -.661E+01 -.248E+01 0.425E+01 0.391E-03 0.411E-03 0.313E-03 0.303E+01 0.564E+02 -.267E+02 -.435E+01 -.617E+02 0.328E+02 0.141E+01 0.535E+01 -.612E+01 -.536E-04 -.552E-03 0.117E-02 -.303E+01 0.564E+02 0.267E+02 0.435E+01 -.617E+02 -.328E+02 -.141E+01 0.535E+01 0.612E+01 0.537E-04 -.552E-03 -.117E-02 -.303E+01 -.564E+02 0.267E+02 0.435E+01 0.617E+02 -.328E+02 -.141E+01 -.535E+01 0.612E+01 0.536E-04 0.552E-03 -.117E-02 0.303E+01 -.564E+02 -.267E+02 -.435E+01 0.617E+02 0.328E+02 0.141E+01 -.535E+01 -.612E+01 -.537E-04 0.552E-03 0.117E-02 -.597E+01 0.791E+02 -.232E+01 0.685E+01 -.867E+02 0.163E+01 -.913E+00 0.764E+01 0.653E+00 -.191E-03 -.159E-03 -.488E-03 0.597E+01 0.791E+02 0.232E+01 -.685E+01 -.867E+02 -.163E+01 0.913E+00 0.764E+01 -.653E+00 0.191E-03 -.159E-03 0.488E-03 0.597E+01 -.791E+02 0.232E+01 -.685E+01 0.867E+02 -.163E+01 0.913E+00 -.764E+01 -.653E+00 0.191E-03 0.159E-03 0.488E-03 -.597E+01 -.791E+02 -.232E+01 0.685E+01 0.867E+02 0.163E+01 -.913E+00 -.764E+01 0.653E+00 -.191E-03 0.159E-03 -.488E-03 0.446E+02 -.106E+02 0.201E+02 -.515E+02 0.122E+02 -.238E+02 0.680E+01 -.167E+01 0.370E+01 0.649E-04 -.150E-03 -.670E-03 -.446E+02 -.106E+02 -.201E+02 0.515E+02 0.122E+02 0.238E+02 -.680E+01 -.167E+01 -.370E+01 -.650E-04 -.150E-03 0.670E-03 -.446E+02 0.106E+02 -.201E+02 0.515E+02 -.122E+02 0.238E+02 -.680E+01 0.167E+01 -.370E+01 -.649E-04 0.150E-03 0.670E-03 0.446E+02 0.106E+02 0.201E+02 -.515E+02 -.122E+02 -.238E+02 0.680E+01 0.167E+01 0.370E+01 0.650E-04 0.150E-03 -.670E-03 -.581E+02 -.250E-05 0.122E+02 0.651E+02 -.165E-11 -.144E+02 -.705E+01 0.000E+00 0.218E+01 0.101E-02 0.686E-07 0.662E-03 0.581E+02 0.250E-05 -.122E+02 -.651E+02 0.127E-11 0.144E+02 0.705E+01 0.000E+00 -.218E+01 -.101E-02 -.686E-07 -.662E-03 0.163E+02 0.545E-06 -.799E+02 -.170E+02 -.901E-12 0.881E+02 0.673E+00 0.000E+00 -.812E+01 0.745E-03 0.457E-07 0.673E-03 -.163E+02 -.545E-06 0.799E+02 0.170E+02 0.636E-12 -.881E+02 -.673E+00 0.000E+00 0.812E+01 -.745E-03 -.457E-07 -.673E-03 ----------------------------------------------------------------------------------------------- 0.147E-09 -.127E-09 -.369E-09 0.288E-12 -.353E-12 0.639E-12 -.124E-13 0.355E-14 0.000E+00 -.148E-10 -.108E-10 -.124E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.33307 0.00000 3.86231 0.005605 0.000000 0.042763 5.48534 0.00000 5.42196 -0.005605 0.000000 -0.042763 2.90470 0.00000 8.64807 -0.035260 0.000000 0.022291 15.91371 0.00000 0.63620 0.035260 0.000000 -0.022291 22.78681 4.94847 7.77168 0.041789 -0.009601 -0.010524 15.74879 4.94847 1.32826 -0.041789 -0.009601 0.010524 5.89020 3.05289 1.42043 -0.041789 0.009601 0.010524 12.92822 3.05289 7.86385 0.041789 0.009601 -0.010524 9.40921 0.00000 4.64214 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.47991 4.00068 4.68822 -0.000000 0.000000 0.000000 14.33850 4.00068 4.59605 -0.000000 0.000000 0.000000 19.49854 3.99283 2.18275 0.018517 0.017458 -0.005451 19.03707 3.99283 6.91719 -0.018517 0.017458 0.005451 9.17847 4.00853 7.00936 -0.018517 -0.017458 0.005451 9.63994 4.00853 2.27492 0.018517 -0.017458 -0.005451 21.16637 5.27843 4.69401 -0.022768 -0.035947 0.014622 17.36924 5.27843 4.40593 0.022768 -0.035947 -0.014622 7.51064 2.72293 4.49810 0.022768 0.035947 -0.014622 11.30777 2.72293 4.78617 -0.022768 0.035947 0.014622 16.90871 2.71279 9.16620 -0.000546 0.028619 0.011104 21.62689 2.71279 -0.06626 0.000546 0.028619 -0.011104 11.76830 5.28856 0.02591 0.000546 -0.028619 -0.011104 7.05012 5.28856 9.25837 -0.000546 -0.028619 0.011104 3.90459 0.00000 2.46056 -0.026928 0.000000 -0.014985 14.91383 0.00000 6.82371 0.026928 0.000000 0.014985 2.12639 0.00000 5.51547 -0.006656 0.000000 0.018908 16.69202 0.00000 3.76881 0.006656 0.000000 -0.018908 23.21886 6.21096 1.09250 -0.008534 0.009428 0.005967 15.31674 6.21096 8.00744 0.008534 0.009428 -0.005967 5.45815 1.79040 8.09961 0.008534 -0.009428 -0.005967 13.36027 1.79040 1.18467 -0.008534 -0.009428 0.005967 20.25052 3.81177 8.52690 0.052279 -0.014329 0.013582 18.28508 3.81177 0.57304 -0.052279 -0.014329 -0.013582 8.42649 4.18959 0.66521 -0.052279 0.014329 -0.013582 10.39193 4.18959 8.61906 0.052279 0.014329 0.013582 20.76241 4.16990 3.81360 0.018570 -0.026360 -0.030833 17.77319 4.16990 5.28634 -0.018570 -0.026360 0.030833 7.91460 3.83146 5.37851 -0.018570 0.026360 0.030833 10.90381 3.83146 3.90576 0.018570 0.026360 -0.030833 20.59481 5.09390 6.04299 -0.004769 -0.010033 0.023119 17.94080 5.09390 3.05695 0.004769 -0.010033 -0.023119 8.08220 2.90746 3.14912 0.004769 0.010033 -0.023119 10.73621 2.90746 6.13515 -0.004769 0.010033 0.023119 20.71001 6.58461 4.10508 0.021546 0.059738 -0.007521 17.82560 6.58461 4.99486 -0.021546 0.059738 0.007521 7.96700 1.41675 5.08703 -0.021546 -0.059738 0.007521 10.85141 1.41675 4.19725 0.021546 -0.059738 -0.007521 20.21583 1.39938 8.87411 -0.023933 -0.033389 -0.009067 18.31978 1.39938 0.22583 0.023933 -0.033389 0.009067 8.46118 6.60198 0.31800 0.023933 0.033389 0.009067 10.35723 6.60198 8.96627 -0.023933 0.033389 -0.009067 21.09997 2.93041 1.31548 0.020895 0.016586 0.014203 17.43564 2.93041 7.78446 -0.020895 0.016586 -0.014203 7.57704 5.07095 7.87663 -0.020895 -0.016586 -0.014203 11.24137 5.07095 1.40765 0.020895 -0.016586 0.014203 22.65298 5.36348 4.79077 0.005363 0.033531 0.017572 15.88262 5.36348 4.30917 -0.005363 0.033531 -0.017572 6.02402 2.63788 4.40134 -0.005363 -0.033531 -0.017572 12.79439 2.63788 4.88294 0.005363 -0.033531 0.017572 3.37928 2.66391 0.12566 0.024551 0.015902 -0.023671 15.43914 2.66391 9.15862 -0.024551 0.015902 0.023671 25.29773 5.33744 9.06645 -0.024551 -0.015902 0.023671 13.23787 5.33744 0.03349 0.024551 -0.015902 -0.023671 0.80188 0.00000 2.06235 0.050464 0.000000 0.029858 18.01653 0.00000 7.22193 -0.050464 0.000000 -0.029858 9.95702 0.00000 6.59017 -0.056990 0.000000 0.013744 8.86140 0.00000 2.69410 0.056990 0.000000 -0.013744 3.55683 2.75743 6.07654 0.011938 0.008283 -0.003273 15.26158 2.75743 3.20773 -0.011938 0.008283 0.003273 25.12018 5.24393 3.11557 -0.011938 -0.008283 0.003273 13.41542 5.24393 5.98437 0.011938 -0.008283 -0.003273 20.22643 5.81050 1.49886 -0.015876 0.016615 -0.032060 18.30917 5.81050 7.60108 0.015876 0.016615 0.032060 8.45058 2.19086 7.69325 0.015876 -0.016615 0.032060 10.36784 2.19086 1.59103 -0.015876 -0.016615 -0.032060 19.54917 2.15095 6.11412 -0.027830 0.020573 -0.011318 18.98643 2.15095 2.98582 0.027830 0.020573 0.011318 9.12784 5.85041 3.07799 0.027830 -0.020573 0.011318 9.69058 5.85041 6.20628 -0.027830 -0.020573 -0.011318 3.58424 2.97608 3.17497 0.003532 -0.032371 -0.020339 15.23417 2.97608 6.10930 -0.003532 -0.032371 0.020339 25.09277 5.02528 6.01714 -0.003532 0.032371 0.020339 13.44284 5.02528 3.08280 0.003532 0.032371 -0.020339 12.16999 0.00000 7.91576 -0.014415 0.000000 0.012161 6.64842 0.00000 1.36851 0.014415 0.000000 -0.012161 1.78016 0.00000 1.90776 -0.014334 0.000000 0.059675 17.03825 0.00000 7.37652 0.014334 0.000000 -0.059675 0.75463 0.00000 3.04123 -0.082541 0.000000 -0.063628 18.06379 0.00000 6.24304 0.082541 0.000000 0.063628 10.86927 0.00000 7.00567 -0.036590 0.000000 -0.012527 7.94914 0.00000 2.27860 0.036590 0.000000 0.012527 9.35242 0.00000 7.35059 -0.009998 0.000000 0.036804 9.46600 0.00000 1.93369 0.009998 0.000000 -0.036804 4.18531 2.43317 6.79426 -0.015247 -0.008208 -0.000635 14.63310 2.43317 2.49002 0.015247 -0.008208 0.000635 24.49170 5.56818 2.39785 0.015247 0.008208 0.000635 14.04391 5.56818 6.70209 -0.015247 0.008208 -0.000635 3.02908 1.97094 5.79751 -0.011027 -0.011741 -0.012556 15.78933 1.97094 3.48676 0.011027 -0.011741 0.012556 25.64793 6.03042 3.39459 0.011027 0.011741 0.012556 12.88768 6.03042 5.70535 -0.011027 0.011741 -0.012556 21.12725 5.76146 1.09554 -0.008886 -0.007635 -0.036437 17.40835 5.76146 8.00440 0.008886 -0.007635 0.036437 7.54976 2.23990 8.09657 0.008886 0.007635 0.036437 11.26865 2.23990 1.18771 -0.008886 0.007635 -0.036437 20.39487 6.25761 2.36522 -0.007682 0.013094 -0.016337 18.14074 6.25761 6.73472 0.007682 0.013094 0.016337 8.28214 1.74375 6.82689 0.007682 -0.013094 0.016337 10.53627 1.74375 2.45739 -0.007682 -0.013094 -0.016337 20.34175 1.84638 5.62921 -0.011008 0.012483 -0.019206 18.19385 1.84638 3.47073 0.011008 0.012483 0.019206 8.33526 6.15498 3.56290 0.011008 -0.012483 0.019206 10.48316 6.15498 5.72138 -0.011008 -0.012483 -0.019206 19.40398 1.50311 6.83334 0.082338 0.051917 0.033244 19.13162 1.50311 2.26661 -0.082338 0.051917 -0.033244 9.27302 6.49825 2.35877 -0.082338 -0.051917 -0.033244 9.54539 6.49825 6.92550 0.082338 -0.051917 0.033244 3.69254 1.99649 3.08566 -0.006343 0.035389 -0.025215 15.12588 1.99649 6.19861 0.006343 0.035389 0.025215 24.98447 6.00487 6.10644 0.006343 -0.035389 0.025215 13.55113 6.00487 2.99350 -0.006343 -0.035389 -0.025215 22.45131 3.17057 2.52578 -0.028287 0.003850 -0.022142 16.08430 3.17057 6.57416 0.028287 0.003850 0.022142 6.22570 4.83079 6.66633 0.028287 -0.003850 0.022142 12.59271 4.83079 2.61795 -0.028287 -0.003850 -0.022142 13.12792 0.00000 7.64869 -0.028329 0.000000 -0.010972 5.69049 0.00000 1.63558 0.028329 0.000000 0.010972 12.11375 0.00000 8.89470 0.027762 0.000000 0.019379 6.70467 0.00000 0.38957 -0.027762 0.000000 -0.019379 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6707524987 eV energy without entropy= -688.6707524987 energy(sigma->0) = -688.67075250 d Force = 0.9210788E-02[ 0.518E-02, 0.132E-01] d Energy = 0.8867397E-02 0.343E-03 d Force =-0.5012176E+01[-0.499E+01,-0.504E+01] d Ewald =-0.7545055E+00-0.426E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008867 1 .order -0.008851 -0.013108 -0.004593 (g-gl).g = 0.306E-01 g.g = 0.324E-01 gl.gl = 0.379E-01 g(Force) = 0.320E-01 g(Stress)= 0.389E-03 ortho = 0.272E-02 gamma = 0.80877 trial = 0.37878 opt step = 0.58307 (harmonic = 0.58307) maximal distance =0.01390404 next E = -688.671974 (d E = -0.01009) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.5317171E-02 (-0.7117903E-01) number of electron 560.0000012 magnetization augmentation part 35.1419107 magnetization free energy = -0.676065413454E+03 energy without entropy= -0.676065413454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1172281E-02 (-0.1631696E-02) number of electron 560.0000012 magnetization augmentation part 35.1503228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0983 1.0983 free energy = -0.676066585735E+03 energy without entropy= -0.676066585735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1289633E-03 (-0.6083937E-04) number of electron 560.0000012 magnetization augmentation part 35.1528083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 1.0186 1.9337 free energy = -0.676066456771E+03 energy without entropy= -0.676066456771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1090610E-04 (-0.2207604E-04) number of electron 560.0000012 magnetization augmentation part 35.1516089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4279 2.2996 0.9920 0.9920 free energy = -0.676066445865E+03 energy without entropy= -0.676066445865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2660388E-05 (-0.3342620E-05) number of electron 560.0000012 magnetization augmentation part 35.1516089 magnetization free energy = -0.676066448526E+03 energy without entropy= -0.676066448526E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3665 2 -35.3665 3 -35.0656 4 -35.0656 5 -34.8470 6 -34.8470 7 -34.8470 8 -34.8470 9 -38.8210 10 -39.3510 11 -38.8242 12 -38.8242 13 -38.7900 14 -38.7900 15 -38.7900 16 -38.7900 17 -94.9622 18 -94.9622 19 -94.9622 20 -94.9622 21 -94.7120 22 -94.7120 23 -94.7120 24 -94.7120 25 -93.7864 26 -93.7864 27 -93.4938 28 -93.4938 29 -93.1593 30 -93.1593 31 -93.1593 32 -93.1593 33 -74.2694 34 -74.2694 35 -74.2694 36 -74.2694 37 -74.4224 38 -74.4224 39 -74.4224 40 -74.4224 41 -74.4696 42 -74.4696 43 -74.4696 44 -74.4696 45 -74.6584 46 -74.6584 47 -74.6584 48 -74.6584 49 -74.4594 50 -74.4594 51 -74.4594 52 -74.4594 53 -74.3619 54 -74.3619 55 -74.3619 56 -74.3619 57 -74.5751 58 -74.5751 59 -74.5751 60 -74.5751 61 -74.0362 62 -74.0362 63 -74.0362 64 -74.0362 65 -75.4625 66 -75.4625 67 -74.6284 68 -74.6284 69 -75.0261 70 -75.0261 71 -75.0261 72 -75.0261 73 -74.6071 74 -74.6071 75 -74.6071 76 -74.6071 77 -75.0758 78 -75.0758 79 -75.0758 80 -75.0758 81 -74.9422 82 -74.9422 83 -74.9422 84 -74.9422 85 -74.8885 86 -74.8885 87 -38.8312 88 -38.8312 89 -39.2527 90 -39.2527 91 -37.7365 92 -37.7365 93 -38.7205 94 -38.7205 95 -38.1270 96 -38.1270 97 -38.1270 98 -38.1270 99 -38.6181 100 -38.6181 101 -38.6181 102 -38.6181 103 -38.0375 104 -38.0374 105 -38.0375 106 -38.0374 107 -38.2306 108 -38.2305 109 -38.2306 110 -38.2305 111 -38.7310 112 -38.7311 113 -38.7310 114 -38.7311 115 -38.7646 116 -38.7646 117 -38.7646 118 -38.7646 119 -38.4491 120 -38.4491 121 -38.4491 122 -38.4491 123 -38.2353 124 -38.2352 125 -38.2353 126 -38.2352 127 -38.3521 128 -38.3521 129 -38.5540 130 -38.5540 E-fermi : -0.0665 XC(G=0): -8.6502 alpha+bet : -7.8959 Fermi energy: -0.0664992666 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0889 2.00000 2 -28.0889 2.00000 3 -27.8013 2.00000 4 -27.8013 2.00000 5 -27.5819 2.00000 6 -27.5818 2.00000 7 -27.5753 2.00000 8 -27.5752 2.00000 9 -23.4528 2.00000 10 -23.4433 2.00000 11 -23.3877 2.00000 12 -23.3846 2.00000 13 -23.1447 2.00000 14 -23.1360 2.00000 15 -23.0766 2.00000 16 -23.0699 2.00000 17 -20.2244 2.00000 18 -20.2065 2.00000 19 -19.8170 2.00000 20 -19.7862 2.00000 21 -19.7842 2.00000 22 -19.7712 2.00000 23 -19.7489 2.00000 24 -19.7370 2.00000 25 -19.7356 2.00000 26 -19.7132 2.00000 27 -19.6543 2.00000 28 -19.6500 2.00000 29 -19.6252 2.00000 30 -19.6210 2.00000 31 -19.5454 2.00000 32 -19.5408 2.00000 33 -19.5018 2.00000 34 -19.4811 2.00000 35 -19.4782 2.00000 36 -19.4381 2.00000 37 -19.2772 2.00000 38 -19.2473 2.00000 39 -19.2011 2.00000 40 -19.1969 2.00000 41 -19.1756 2.00000 42 -19.1631 2.00000 43 -19.1434 2.00000 44 -19.1410 2.00000 45 -19.1364 2.00000 46 -19.1221 2.00000 47 -19.0782 2.00000 48 -19.0674 2.00000 49 -19.0339 2.00000 50 -19.0197 2.00000 51 -19.0113 2.00000 52 -18.9538 2.00000 53 -18.9332 2.00000 54 -18.9103 2.00000 55 -18.9062 2.00000 56 -18.8863 2.00000 57 -18.8634 2.00000 58 -18.8587 2.00000 59 -18.8438 2.00000 60 -18.8254 2.00000 61 -18.7829 2.00000 62 -18.7664 2.00000 63 -13.4663 2.00000 64 -13.4644 2.00000 65 -13.0503 2.00000 66 -13.0495 2.00000 67 -12.9315 2.00000 68 -12.9292 2.00000 69 -12.8010 2.00000 70 -12.7984 2.00000 71 -11.6123 2.00000 72 -11.6122 2.00000 73 -11.5860 2.00000 74 -11.5841 2.00000 75 -11.5603 2.00000 76 -11.5602 2.00000 77 -11.3419 2.00000 78 -11.3416 2.00000 79 -11.2995 2.00000 80 -11.2961 2.00000 81 -11.2863 2.00000 82 -11.2852 2.00000 83 -11.1685 2.00000 84 -11.1602 2.00000 85 -11.1308 2.00000 86 -11.1233 2.00000 87 -11.0994 2.00000 88 -11.0967 2.00000 89 -11.0791 2.00000 90 -11.0765 2.00000 91 -11.0754 2.00000 92 -11.0740 2.00000 93 -11.0607 2.00000 94 -11.0605 2.00000 95 -9.4617 2.00000 96 -9.2819 2.00000 97 -9.2485 2.00000 98 -9.1403 2.00000 99 -9.0651 2.00000 100 -8.8498 2.00000 101 -8.8361 2.00000 102 -8.6753 2.00000 103 -8.1443 2.00000 104 -8.0812 2.00000 105 -7.7688 2.00000 106 -7.7223 2.00000 107 -7.6691 2.00000 108 -7.6449 2.00000 109 -7.6434 2.00000 110 -7.6119 2.00000 111 -7.5942 2.00000 112 -7.5380 2.00000 113 -7.4949 2.00000 114 -7.4834 2.00000 115 -7.4775 2.00000 116 -7.4696 2.00000 117 -7.4410 2.00000 118 -7.4184 2.00000 119 -7.3661 2.00000 120 -7.3362 2.00000 121 -7.2138 2.00000 122 -7.2055 2.00000 123 -7.1062 2.00000 124 -7.0252 2.00000 125 -6.9844 2.00000 126 -6.9596 2.00000 127 -6.9355 2.00000 128 -6.8871 2.00000 129 -6.7954 2.00000 130 -6.7307 2.00000 131 -6.6270 2.00000 132 -6.6185 2.00000 133 -6.6047 2.00000 134 -6.5902 2.00000 135 -6.5198 2.00000 136 -6.4833 2.00000 137 -6.4086 2.00000 138 -6.3918 2.00000 139 -6.3481 2.00000 140 -6.2437 2.00000 141 -6.2274 2.00000 142 -6.1868 2.00000 143 -6.0960 2.00000 144 -6.0857 2.00000 145 -5.9734 2.00000 146 -5.9510 2.00000 147 -5.7599 2.00000 148 -5.7116 2.00000 149 -5.3446 2.00000 150 -5.3033 2.00000 151 -5.2470 2.00000 152 -5.1953 2.00000 153 -5.1337 2.00000 154 -5.1332 2.00000 155 -4.9463 2.00000 156 -4.8554 2.00000 157 -4.8406 2.00000 158 -4.6785 2.00000 159 -4.6569 2.00000 160 -4.6027 2.00000 161 -4.5383 2.00000 162 -4.4272 2.00000 163 -4.4107 2.00000 164 -4.3913 2.00000 165 -4.2935 2.00000 166 -4.2897 2.00000 167 -4.0894 2.00000 168 -4.0750 2.00000 169 -3.7712 2.00000 170 -3.6782 2.00000 171 -3.6563 2.00000 172 -3.6331 2.00000 173 -3.5566 2.00000 174 -3.5254 2.00000 175 -3.5137 2.00000 176 -3.4895 2.00000 177 -3.4680 2.00000 178 -3.4562 2.00000 179 -3.4055 2.00000 180 -3.3748 2.00000 181 -3.3572 2.00000 182 -3.3164 2.00000 183 -3.2860 2.00000 184 -3.2406 2.00000 185 -3.2326 2.00000 186 -3.2294 2.00000 187 -3.1836 2.00000 188 -3.1486 2.00000 189 -3.1050 2.00000 190 -3.0888 2.00000 191 -3.0302 2.00000 192 -3.0148 2.00000 193 -2.9578 2.00000 194 -2.9576 2.00000 195 -2.9361 2.00000 196 -2.8618 2.00000 197 -2.8493 2.00000 198 -2.8330 2.00000 199 -2.8044 2.00000 200 -2.7757 2.00000 201 -2.7358 2.00000 202 -2.6822 2.00000 203 -2.6059 2.00000 204 -2.5850 2.00000 205 -2.5794 2.00000 206 -2.5722 2.00000 207 -2.5290 2.00000 208 -2.5047 2.00000 209 -2.4222 2.00000 210 -2.3777 2.00000 211 -2.3588 2.00000 212 -2.2996 2.00000 213 -2.2962 2.00000 214 -2.2361 2.00000 215 -2.1451 2.00000 216 -2.1108 2.00000 217 -2.0616 2.00000 218 -2.0536 2.00000 219 -2.0087 2.00000 220 -1.9329 2.00000 221 -1.8798 2.00000 222 -1.8727 2.00000 223 -1.8143 2.00000 224 -1.7869 2.00000 225 -1.7816 2.00000 226 -1.7813 2.00000 227 -1.7545 2.00000 228 -1.7199 2.00000 229 -1.6773 2.00000 230 -1.6332 2.00000 231 -1.6296 2.00000 232 -1.5688 2.00000 233 -1.5500 2.00000 234 -1.5168 2.00000 235 -1.4903 2.00000 236 -1.4615 2.00000 237 -1.3517 2.00000 238 -1.3382 2.00000 239 -1.3282 2.00000 240 -1.3047 2.00000 241 -1.2411 2.00000 242 -1.2353 2.00000 243 -1.2264 2.00000 244 -1.2028 2.00000 245 -1.2024 2.00000 246 -1.1470 2.00000 247 -1.1381 2.00000 248 -1.1349 2.00000 249 -1.1087 2.00000 250 -1.0852 2.00000 251 -1.0780 2.00000 252 -0.9978 2.00000 253 -0.9971 2.00000 254 -0.9782 2.00000 255 -0.9780 2.00000 256 -0.9563 2.00000 257 -0.9448 2.00000 258 -0.9336 2.00000 259 -0.9072 2.00000 260 -0.8920 2.00000 261 -0.8803 2.00000 262 -0.8718 2.00000 263 -0.8534 2.00000 264 -0.8257 2.00000 265 -0.8228 2.00000 266 -0.8177 2.00000 267 -0.8160 2.00000 268 -0.7838 2.00000 269 -0.7679 2.00000 270 -0.7484 2.00000 271 -0.7143 2.00000 272 -0.6902 2.00000 273 -0.6873 2.00000 274 -0.6664 2.00000 275 -0.5846 2.00000 276 -0.5729 2.00000 277 -0.5583 2.00000 278 -0.5477 2.00000 279 -0.4303 2.00000 280 -0.4030 2.00000 281 4.6353 0.00000 282 5.7791 0.00000 283 5.9118 0.00000 284 6.3532 0.00000 285 6.5121 0.00000 286 6.5673 0.00000 287 6.5733 0.00000 288 6.7156 0.00000 289 6.7858 0.00000 290 6.8243 0.00000 291 7.0394 0.00000 292 7.0891 0.00000 293 7.1048 0.00000 294 7.1818 0.00000 295 7.2670 0.00000 296 7.2793 0.00000 297 7.3656 0.00000 298 7.4333 0.00000 299 7.4694 0.00000 300 7.5813 0.00000 301 7.6931 0.00000 302 7.7010 0.00000 303 7.7248 0.00000 304 7.7270 0.00000 305 7.8364 0.00000 306 7.8496 0.00000 307 7.8576 0.00000 308 7.8647 0.00000 309 7.9037 0.00000 310 8.0033 0.00000 311 8.0043 0.00000 312 8.0129 0.00000 313 8.0481 0.00000 314 8.1407 0.00000 315 8.1428 0.00000 316 8.1902 0.00000 317 8.1911 0.00000 318 8.2095 0.00000 319 8.2439 0.00000 320 8.2714 0.00000 321 8.2862 0.00000 322 8.2914 0.00000 323 8.3130 0.00000 324 8.3537 0.00000 325 8.4503 0.00000 326 8.4752 0.00000 327 8.5577 0.00000 328 8.5633 0.00000 329 8.5842 0.00000 330 8.6240 0.00000 331 8.6587 0.00000 332 8.6781 0.00000 333 8.6860 0.00000 334 8.7007 0.00000 335 8.7400 0.00000 336 8.7872 0.00000 337 8.8021 0.00000 338 8.8189 0.00000 339 8.8281 0.00000 340 8.8424 0.00000 341 8.8879 0.00000 342 8.9006 0.00000 343 8.9349 0.00000 344 9.0295 0.00000 345 9.0526 0.00000 346 9.0604 0.00000 347 9.0731 0.00000 348 9.0772 0.00000 349 9.1118 0.00000 350 9.1963 0.00000 351 9.2088 0.00000 352 9.2609 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0889 2.00000 2 -28.0889 2.00000 3 -27.8013 2.00000 4 -27.8013 2.00000 5 -27.5818 2.00000 6 -27.5818 2.00000 7 -27.5752 2.00000 8 -27.5752 2.00000 9 -23.4520 2.00000 10 -23.4442 2.00000 11 -23.3885 2.00000 12 -23.3837 2.00000 13 -23.1452 2.00000 14 -23.1355 2.00000 15 -23.0760 2.00000 16 -23.0704 2.00000 17 -20.2244 2.00000 18 -20.2065 2.00000 19 -19.8175 2.00000 20 -19.7853 2.00000 21 -19.7797 2.00000 22 -19.7759 2.00000 23 -19.7497 2.00000 24 -19.7398 2.00000 25 -19.7232 2.00000 26 -19.7218 2.00000 27 -19.6521 2.00000 28 -19.6520 2.00000 29 -19.6243 2.00000 30 -19.6238 2.00000 31 -19.5435 2.00000 32 -19.5425 2.00000 33 -19.5011 2.00000 34 -19.4820 2.00000 35 -19.4768 2.00000 36 -19.4385 2.00000 37 -19.2725 2.00000 38 -19.2515 2.00000 39 -19.2026 2.00000 40 -19.1955 2.00000 41 -19.1773 2.00000 42 -19.1644 2.00000 43 -19.1434 2.00000 44 -19.1413 2.00000 45 -19.1355 2.00000 46 -19.1207 2.00000 47 -19.0764 2.00000 48 -19.0696 2.00000 49 -19.0286 2.00000 50 -19.0173 2.00000 51 -19.0168 2.00000 52 -18.9552 2.00000 53 -18.9336 2.00000 54 -18.9093 2.00000 55 -18.9071 2.00000 56 -18.8858 2.00000 57 -18.8622 2.00000 58 -18.8599 2.00000 59 -18.8429 2.00000 60 -18.8259 2.00000 61 -18.7834 2.00000 62 -18.7662 2.00000 63 -13.4654 2.00000 64 -13.4652 2.00000 65 -13.0502 2.00000 66 -13.0496 2.00000 67 -12.9307 2.00000 68 -12.9301 2.00000 69 -12.7998 2.00000 70 -12.7994 2.00000 71 -11.6125 2.00000 72 -11.6121 2.00000 73 -11.5854 2.00000 74 -11.5846 2.00000 75 -11.5603 2.00000 76 -11.5602 2.00000 77 -11.3417 2.00000 78 -11.3417 2.00000 79 -11.2986 2.00000 80 -11.2976 2.00000 81 -11.2861 2.00000 82 -11.2854 2.00000 83 -11.1648 2.00000 84 -11.1645 2.00000 85 -11.1267 2.00000 86 -11.1267 2.00000 87 -11.0980 2.00000 88 -11.0980 2.00000 89 -11.0783 2.00000 90 -11.0778 2.00000 91 -11.0747 2.00000 92 -11.0745 2.00000 93 -11.0607 2.00000 94 -11.0606 2.00000 95 -9.4396 2.00000 96 -9.3422 2.00000 97 -9.2263 2.00000 98 -9.1153 2.00000 99 -9.0445 2.00000 100 -8.9054 2.00000 101 -8.8085 2.00000 102 -8.6801 2.00000 103 -8.1436 2.00000 104 -8.0822 2.00000 105 -7.7609 2.00000 106 -7.7390 2.00000 107 -7.6643 2.00000 108 -7.6413 2.00000 109 -7.6406 2.00000 110 -7.6309 2.00000 111 -7.5616 2.00000 112 -7.5509 2.00000 113 -7.4944 2.00000 114 -7.4944 2.00000 115 -7.4618 2.00000 116 -7.4615 2.00000 117 -7.4130 2.00000 118 -7.4027 2.00000 119 -7.3751 2.00000 120 -7.3671 2.00000 121 -7.1930 2.00000 122 -7.1464 2.00000 123 -7.1361 2.00000 124 -7.0872 2.00000 125 -7.0419 2.00000 126 -6.9879 2.00000 127 -6.9256 2.00000 128 -6.8847 2.00000 129 -6.7220 2.00000 130 -6.7006 2.00000 131 -6.6833 2.00000 132 -6.6321 2.00000 133 -6.5803 2.00000 134 -6.5374 2.00000 135 -6.5195 2.00000 136 -6.4859 2.00000 137 -6.4464 2.00000 138 -6.4095 2.00000 139 -6.3259 2.00000 140 -6.2656 2.00000 141 -6.2159 2.00000 142 -6.1880 2.00000 143 -6.0902 2.00000 144 -6.0879 2.00000 145 -5.9790 2.00000 146 -5.9430 2.00000 147 -5.7527 2.00000 148 -5.7197 2.00000 149 -5.3320 2.00000 150 -5.3139 2.00000 151 -5.2452 2.00000 152 -5.1808 2.00000 153 -5.1744 2.00000 154 -5.1249 2.00000 155 -4.9031 2.00000 156 -4.8923 2.00000 157 -4.7794 2.00000 158 -4.7402 2.00000 159 -4.6431 2.00000 160 -4.6178 2.00000 161 -4.4866 2.00000 162 -4.4458 2.00000 163 -4.4179 2.00000 164 -4.4013 2.00000 165 -4.2971 2.00000 166 -4.2929 2.00000 167 -4.0979 2.00000 168 -4.0681 2.00000 169 -3.7891 2.00000 170 -3.6888 2.00000 171 -3.6367 2.00000 172 -3.6110 2.00000 173 -3.5594 2.00000 174 -3.5402 2.00000 175 -3.5133 2.00000 176 -3.5070 2.00000 177 -3.4677 2.00000 178 -3.4550 2.00000 179 -3.4227 2.00000 180 -3.3932 2.00000 181 -3.3440 2.00000 182 -3.3195 2.00000 183 -3.2566 2.00000 184 -3.2560 2.00000 185 -3.2204 2.00000 186 -3.2039 2.00000 187 -3.1796 2.00000 188 -3.1379 2.00000 189 -3.1181 2.00000 190 -3.0975 2.00000 191 -3.0309 2.00000 192 -2.9889 2.00000 193 -2.9647 2.00000 194 -2.9366 2.00000 195 -2.9298 2.00000 196 -2.9126 2.00000 197 -2.8597 2.00000 198 -2.8576 2.00000 199 -2.8067 2.00000 200 -2.7506 2.00000 201 -2.7094 2.00000 202 -2.6815 2.00000 203 -2.5956 2.00000 204 -2.5848 2.00000 205 -2.5802 2.00000 206 -2.5682 2.00000 207 -2.5242 2.00000 208 -2.5110 2.00000 209 -2.4200 2.00000 210 -2.3937 2.00000 211 -2.3304 2.00000 212 -2.3263 2.00000 213 -2.2647 2.00000 214 -2.2545 2.00000 215 -2.1357 2.00000 216 -2.1002 2.00000 217 -2.0807 2.00000 218 -2.0449 2.00000 219 -2.0255 2.00000 220 -1.9545 2.00000 221 -1.9009 2.00000 222 -1.8879 2.00000 223 -1.8092 2.00000 224 -1.7947 2.00000 225 -1.7582 2.00000 226 -1.7398 2.00000 227 -1.7372 2.00000 228 -1.7045 2.00000 229 -1.7010 2.00000 230 -1.6521 2.00000 231 -1.6393 2.00000 232 -1.5552 2.00000 233 -1.5393 2.00000 234 -1.5233 2.00000 235 -1.4843 2.00000 236 -1.4647 2.00000 237 -1.3544 2.00000 238 -1.3237 2.00000 239 -1.3161 2.00000 240 -1.2969 2.00000 241 -1.2595 2.00000 242 -1.2419 2.00000 243 -1.2409 2.00000 244 -1.2137 2.00000 245 -1.1961 2.00000 246 -1.1499 2.00000 247 -1.1418 2.00000 248 -1.1272 2.00000 249 -1.0975 2.00000 250 -1.0821 2.00000 251 -1.0529 2.00000 252 -1.0413 2.00000 253 -1.0222 2.00000 254 -1.0059 2.00000 255 -0.9633 2.00000 256 -0.9450 2.00000 257 -0.9395 2.00000 258 -0.9289 2.00000 259 -0.9082 2.00000 260 -0.8951 2.00000 261 -0.8730 2.00000 262 -0.8618 2.00000 263 -0.8439 2.00000 264 -0.8332 2.00000 265 -0.8167 2.00000 266 -0.8040 2.00000 267 -0.7887 2.00000 268 -0.7873 2.00000 269 -0.7607 2.00000 270 -0.7555 2.00000 271 -0.7354 2.00000 272 -0.7279 2.00000 273 -0.6821 2.00000 274 -0.6630 2.00000 275 -0.6175 2.00000 276 -0.5615 2.00000 277 -0.5527 2.00000 278 -0.5092 2.00000 279 -0.4365 2.00000 280 -0.4210 2.00000 281 4.9534 0.00000 282 5.1986 0.00000 283 6.0716 0.00000 284 6.2171 0.00000 285 6.4579 0.00000 286 6.6134 0.00000 287 6.6288 0.00000 288 6.6835 0.00000 289 6.8623 0.00000 290 6.9159 0.00000 291 7.0845 0.00000 292 7.1039 0.00000 293 7.2220 0.00000 294 7.2735 0.00000 295 7.2900 0.00000 296 7.3364 0.00000 297 7.3690 0.00000 298 7.4720 0.00000 299 7.4831 0.00000 300 7.5449 0.00000 301 7.6439 0.00000 302 7.6860 0.00000 303 7.7027 0.00000 304 7.7333 0.00000 305 7.7504 0.00000 306 7.8069 0.00000 307 7.8649 0.00000 308 7.9048 0.00000 309 7.9441 0.00000 310 7.9621 0.00000 311 7.9894 0.00000 312 8.0097 0.00000 313 8.0127 0.00000 314 8.0918 0.00000 315 8.1051 0.00000 316 8.1607 0.00000 317 8.1802 0.00000 318 8.1818 0.00000 319 8.2347 0.00000 320 8.2566 0.00000 321 8.3161 0.00000 322 8.3165 0.00000 323 8.4024 0.00000 324 8.4035 0.00000 325 8.4064 0.00000 326 8.4571 0.00000 327 8.4862 0.00000 328 8.4985 0.00000 329 8.5688 0.00000 330 8.5747 0.00000 331 8.6050 0.00000 332 8.6416 0.00000 333 8.6744 0.00000 334 8.6783 0.00000 335 8.7416 0.00000 336 8.7593 0.00000 337 8.7783 0.00000 338 8.8276 0.00000 339 8.8692 0.00000 340 8.9052 0.00000 341 8.9406 0.00000 342 8.9616 0.00000 343 8.9988 0.00000 344 9.0022 0.00000 345 9.0107 0.00000 346 9.0175 0.00000 347 9.0984 0.00000 348 9.1565 0.00000 349 9.1924 0.00000 350 9.1943 0.00000 351 9.2113 0.00000 352 9.2260 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0889 2.00000 2 -28.0889 2.00000 3 -27.8013 2.00000 4 -27.8013 2.00000 5 -27.5819 2.00000 6 -27.5818 2.00000 7 -27.5753 2.00000 8 -27.5752 2.00000 9 -23.4511 2.00000 10 -23.4450 2.00000 11 -23.3895 2.00000 12 -23.3829 2.00000 13 -23.1456 2.00000 14 -23.1351 2.00000 15 -23.0756 2.00000 16 -23.0710 2.00000 17 -20.2245 2.00000 18 -20.2065 2.00000 19 -19.8170 2.00000 20 -19.7826 2.00000 21 -19.7784 2.00000 22 -19.7760 2.00000 23 -19.7521 2.00000 24 -19.7419 2.00000 25 -19.7330 2.00000 26 -19.7114 2.00000 27 -19.6520 2.00000 28 -19.6520 2.00000 29 -19.6293 2.00000 30 -19.6209 2.00000 31 -19.5445 2.00000 32 -19.5417 2.00000 33 -19.5005 2.00000 34 -19.4824 2.00000 35 -19.4767 2.00000 36 -19.4383 2.00000 37 -19.2672 2.00000 38 -19.2547 2.00000 39 -19.2095 2.00000 40 -19.1897 2.00000 41 -19.1802 2.00000 42 -19.1656 2.00000 43 -19.1437 2.00000 44 -19.1406 2.00000 45 -19.1311 2.00000 46 -19.1260 2.00000 47 -19.0732 2.00000 48 -19.0658 2.00000 49 -19.0249 2.00000 50 -19.0225 2.00000 51 -19.0193 2.00000 52 -18.9553 2.00000 53 -18.9338 2.00000 54 -18.9098 2.00000 55 -18.9066 2.00000 56 -18.8853 2.00000 57 -18.8612 2.00000 58 -18.8611 2.00000 59 -18.8422 2.00000 60 -18.8265 2.00000 61 -18.7839 2.00000 62 -18.7659 2.00000 63 -13.4660 2.00000 64 -13.4647 2.00000 65 -13.0508 2.00000 66 -13.0489 2.00000 67 -12.9310 2.00000 68 -12.9296 2.00000 69 -12.8013 2.00000 70 -12.7979 2.00000 71 -11.6128 2.00000 72 -11.6120 2.00000 73 -11.5852 2.00000 74 -11.5848 2.00000 75 -11.5604 2.00000 76 -11.5601 2.00000 77 -11.3419 2.00000 78 -11.3416 2.00000 79 -11.2986 2.00000 80 -11.2974 2.00000 81 -11.2862 2.00000 82 -11.2858 2.00000 83 -11.1688 2.00000 84 -11.1596 2.00000 85 -11.1302 2.00000 86 -11.1246 2.00000 87 -11.0997 2.00000 88 -11.0963 2.00000 89 -11.0796 2.00000 90 -11.0758 2.00000 91 -11.0749 2.00000 92 -11.0748 2.00000 93 -11.0607 2.00000 94 -11.0607 2.00000 95 -9.4642 2.00000 96 -9.2714 2.00000 97 -9.2339 2.00000 98 -9.1117 2.00000 99 -9.0880 2.00000 100 -8.8882 2.00000 101 -8.8784 2.00000 102 -8.6180 2.00000 103 -8.1431 2.00000 104 -8.0864 2.00000 105 -7.7533 2.00000 106 -7.7411 2.00000 107 -7.6926 2.00000 108 -7.6460 2.00000 109 -7.6397 2.00000 110 -7.6246 2.00000 111 -7.5806 2.00000 112 -7.5279 2.00000 113 -7.4828 2.00000 114 -7.4709 2.00000 115 -7.4653 2.00000 116 -7.4511 2.00000 117 -7.4508 2.00000 118 -7.3769 2.00000 119 -7.3689 2.00000 120 -7.3669 2.00000 121 -7.2122 2.00000 122 -7.1833 2.00000 123 -7.1497 2.00000 124 -7.0625 2.00000 125 -7.0156 2.00000 126 -6.9676 2.00000 127 -6.9371 2.00000 128 -6.8554 2.00000 129 -6.8177 2.00000 130 -6.7427 2.00000 131 -6.6063 2.00000 132 -6.5995 2.00000 133 -6.5822 2.00000 134 -6.5387 2.00000 135 -6.4989 2.00000 136 -6.4978 2.00000 137 -6.4517 2.00000 138 -6.4222 2.00000 139 -6.3463 2.00000 140 -6.2516 2.00000 141 -6.2168 2.00000 142 -6.1812 2.00000 143 -6.0982 2.00000 144 -6.0840 2.00000 145 -5.9868 2.00000 146 -5.9327 2.00000 147 -5.7455 2.00000 148 -5.7278 2.00000 149 -5.3594 2.00000 150 -5.2727 2.00000 151 -5.2438 2.00000 152 -5.1997 2.00000 153 -5.1703 2.00000 154 -5.1229 2.00000 155 -4.9299 2.00000 156 -4.8698 2.00000 157 -4.7742 2.00000 158 -4.7144 2.00000 159 -4.6738 2.00000 160 -4.6077 2.00000 161 -4.5013 2.00000 162 -4.4615 2.00000 163 -4.4109 2.00000 164 -4.3846 2.00000 165 -4.3021 2.00000 166 -4.2969 2.00000 167 -4.0989 2.00000 168 -4.0661 2.00000 169 -3.8042 2.00000 170 -3.6599 2.00000 171 -3.6579 2.00000 172 -3.6203 2.00000 173 -3.5481 2.00000 174 -3.5345 2.00000 175 -3.5173 2.00000 176 -3.5101 2.00000 177 -3.4722 2.00000 178 -3.4254 2.00000 179 -3.4223 2.00000 180 -3.4079 2.00000 181 -3.3692 2.00000 182 -3.2998 2.00000 183 -3.2650 2.00000 184 -3.2592 2.00000 185 -3.2133 2.00000 186 -3.2075 2.00000 187 -3.1597 2.00000 188 -3.1449 2.00000 189 -3.1398 2.00000 190 -3.0835 2.00000 191 -3.0255 2.00000 192 -3.0164 2.00000 193 -2.9646 2.00000 194 -2.9475 2.00000 195 -2.9002 2.00000 196 -2.8950 2.00000 197 -2.8860 2.00000 198 -2.8422 2.00000 199 -2.7669 2.00000 200 -2.7419 2.00000 201 -2.7233 2.00000 202 -2.6709 2.00000 203 -2.5990 2.00000 204 -2.5902 2.00000 205 -2.5876 2.00000 206 -2.5735 2.00000 207 -2.5480 2.00000 208 -2.4850 2.00000 209 -2.4135 2.00000 210 -2.4032 2.00000 211 -2.3773 2.00000 212 -2.2839 2.00000 213 -2.2641 2.00000 214 -2.2453 2.00000 215 -2.1571 2.00000 216 -2.0942 2.00000 217 -2.0675 2.00000 218 -2.0495 2.00000 219 -2.0299 2.00000 220 -1.9545 2.00000 221 -1.8772 2.00000 222 -1.8636 2.00000 223 -1.8186 2.00000 224 -1.7878 2.00000 225 -1.7876 2.00000 226 -1.7775 2.00000 227 -1.7485 2.00000 228 -1.7262 2.00000 229 -1.6655 2.00000 230 -1.6610 2.00000 231 -1.6257 2.00000 232 -1.5466 2.00000 233 -1.5408 2.00000 234 -1.5233 2.00000 235 -1.4941 2.00000 236 -1.4544 2.00000 237 -1.3519 2.00000 238 -1.3280 2.00000 239 -1.3153 2.00000 240 -1.2964 2.00000 241 -1.2957 2.00000 242 -1.2301 2.00000 243 -1.2258 2.00000 244 -1.2217 2.00000 245 -1.2010 2.00000 246 -1.1580 2.00000 247 -1.1413 2.00000 248 -1.1136 2.00000 249 -1.1048 2.00000 250 -1.0542 2.00000 251 -1.0465 2.00000 252 -1.0308 2.00000 253 -1.0050 2.00000 254 -0.9999 2.00000 255 -0.9749 2.00000 256 -0.9670 2.00000 257 -0.9605 2.00000 258 -0.9336 2.00000 259 -0.8975 2.00000 260 -0.8787 2.00000 261 -0.8769 2.00000 262 -0.8577 2.00000 263 -0.8572 2.00000 264 -0.8512 2.00000 265 -0.8244 2.00000 266 -0.8150 2.00000 267 -0.7875 2.00000 268 -0.7823 2.00000 269 -0.7593 2.00000 270 -0.7395 2.00000 271 -0.7322 2.00000 272 -0.7170 2.00000 273 -0.6934 2.00000 274 -0.6617 2.00000 275 -0.6114 2.00000 276 -0.5756 2.00000 277 -0.5496 2.00000 278 -0.5248 2.00000 279 -0.4267 2.00000 280 -0.4121 2.00000 281 5.1358 0.00000 282 5.3566 0.00000 283 5.4855 0.00000 284 6.1019 0.00000 285 6.4359 0.00000 286 6.6082 0.00000 287 6.7769 0.00000 288 6.8704 0.00000 289 6.9265 0.00000 290 6.9570 0.00000 291 7.0840 0.00000 292 7.1354 0.00000 293 7.2886 0.00000 294 7.3138 0.00000 295 7.3330 0.00000 296 7.3661 0.00000 297 7.3706 0.00000 298 7.4837 0.00000 299 7.4846 0.00000 300 7.4873 0.00000 301 7.5332 0.00000 302 7.6638 0.00000 303 7.7225 0.00000 304 7.7675 0.00000 305 7.8134 0.00000 306 7.8344 0.00000 307 7.8502 0.00000 308 7.8972 0.00000 309 7.9341 0.00000 310 7.9371 0.00000 311 7.9846 0.00000 312 7.9958 0.00000 313 8.0199 0.00000 314 8.0241 0.00000 315 8.1102 0.00000 316 8.1198 0.00000 317 8.1678 0.00000 318 8.2274 0.00000 319 8.2539 0.00000 320 8.2693 0.00000 321 8.2978 0.00000 322 8.3057 0.00000 323 8.3708 0.00000 324 8.4080 0.00000 325 8.4415 0.00000 326 8.4467 0.00000 327 8.4730 0.00000 328 8.5649 0.00000 329 8.5656 0.00000 330 8.5823 0.00000 331 8.6253 0.00000 332 8.6278 0.00000 333 8.6404 0.00000 334 8.6879 0.00000 335 8.7343 0.00000 336 8.7438 0.00000 337 8.8041 0.00000 338 8.8057 0.00000 339 8.8345 0.00000 340 8.8397 0.00000 341 8.8428 0.00000 342 8.8556 0.00000 343 8.9375 0.00000 344 8.9584 0.00000 345 9.0022 0.00000 346 9.0375 0.00000 347 9.0377 0.00000 348 9.1978 0.00000 349 9.2004 0.00000 350 9.2203 0.00000 351 9.2250 0.00000 352 9.2323 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0889 2.00000 2 -28.0889 2.00000 3 -27.8013 2.00000 4 -27.8013 2.00000 5 -27.5819 2.00000 6 -27.5818 2.00000 7 -27.5753 2.00000 8 -27.5752 2.00000 9 -23.4525 2.00000 10 -23.4430 2.00000 11 -23.3875 2.00000 12 -23.3845 2.00000 13 -23.1449 2.00000 14 -23.1363 2.00000 15 -23.0767 2.00000 16 -23.0700 2.00000 17 -20.2161 2.00000 18 -20.2153 2.00000 19 -19.8330 2.00000 20 -19.7926 2.00000 21 -19.7797 2.00000 22 -19.7580 2.00000 23 -19.7510 2.00000 24 -19.7333 2.00000 25 -19.7326 2.00000 26 -19.7062 2.00000 27 -19.6514 2.00000 28 -19.6483 2.00000 29 -19.6266 2.00000 30 -19.6238 2.00000 31 -19.5442 2.00000 32 -19.5406 2.00000 33 -19.5077 2.00000 34 -19.4921 2.00000 35 -19.4789 2.00000 36 -19.4247 2.00000 37 -19.2746 2.00000 38 -19.2461 2.00000 39 -19.2019 2.00000 40 -19.1969 2.00000 41 -19.1756 2.00000 42 -19.1627 2.00000 43 -19.1437 2.00000 44 -19.1398 2.00000 45 -19.1379 2.00000 46 -19.1072 2.00000 47 -19.0715 2.00000 48 -19.0659 2.00000 49 -19.0585 2.00000 50 -19.0193 2.00000 51 -19.0065 2.00000 52 -18.9557 2.00000 53 -18.9363 2.00000 54 -18.9108 2.00000 55 -18.9073 2.00000 56 -18.8865 2.00000 57 -18.8637 2.00000 58 -18.8611 2.00000 59 -18.8439 2.00000 60 -18.8245 2.00000 61 -18.7827 2.00000 62 -18.7661 2.00000 63 -13.4695 2.00000 64 -13.4685 2.00000 65 -13.0442 2.00000 66 -13.0431 2.00000 67 -12.9315 2.00000 68 -12.9287 2.00000 69 -12.8016 2.00000 70 -12.7971 2.00000 71 -11.6132 2.00000 72 -11.6124 2.00000 73 -11.5861 2.00000 74 -11.5845 2.00000 75 -11.5635 2.00000 76 -11.5629 2.00000 77 -11.3422 2.00000 78 -11.3419 2.00000 79 -11.2997 2.00000 80 -11.2961 2.00000 81 -11.2864 2.00000 82 -11.2850 2.00000 83 -11.1697 2.00000 84 -11.1611 2.00000 85 -11.1307 2.00000 86 -11.1231 2.00000 87 -11.0997 2.00000 88 -11.0964 2.00000 89 -11.0781 2.00000 90 -11.0766 2.00000 91 -11.0754 2.00000 92 -11.0749 2.00000 93 -11.0609 2.00000 94 -11.0595 2.00000 95 -9.3969 2.00000 96 -9.2095 2.00000 97 -9.2020 2.00000 98 -9.1880 2.00000 99 -9.0069 2.00000 100 -8.9438 2.00000 101 -8.9239 2.00000 102 -8.7366 2.00000 103 -8.1260 2.00000 104 -8.1036 2.00000 105 -7.8118 2.00000 106 -7.7386 2.00000 107 -7.6639 2.00000 108 -7.6628 2.00000 109 -7.6113 2.00000 110 -7.5990 2.00000 111 -7.5605 2.00000 112 -7.5534 2.00000 113 -7.5357 2.00000 114 -7.4948 2.00000 115 -7.4718 2.00000 116 -7.4625 2.00000 117 -7.4533 2.00000 118 -7.3966 2.00000 119 -7.3788 2.00000 120 -7.2888 2.00000 121 -7.2247 2.00000 122 -7.1806 2.00000 123 -7.1379 2.00000 124 -7.0949 2.00000 125 -6.9998 2.00000 126 -6.8941 2.00000 127 -6.8843 2.00000 128 -6.8827 2.00000 129 -6.7364 2.00000 130 -6.7040 2.00000 131 -6.6913 2.00000 132 -6.6317 2.00000 133 -6.5591 2.00000 134 -6.5543 2.00000 135 -6.5469 2.00000 136 -6.4825 2.00000 137 -6.3656 2.00000 138 -6.3362 2.00000 139 -6.3305 2.00000 140 -6.2824 2.00000 141 -6.2811 2.00000 142 -6.1675 2.00000 143 -6.1438 2.00000 144 -6.1281 2.00000 145 -5.9581 2.00000 146 -5.9549 2.00000 147 -5.7511 2.00000 148 -5.7050 2.00000 149 -5.3528 2.00000 150 -5.2780 2.00000 151 -5.2442 2.00000 152 -5.1879 2.00000 153 -5.1312 2.00000 154 -5.1054 2.00000 155 -4.9725 2.00000 156 -4.8744 2.00000 157 -4.8166 2.00000 158 -4.6878 2.00000 159 -4.6094 2.00000 160 -4.6038 2.00000 161 -4.5464 2.00000 162 -4.4512 2.00000 163 -4.4253 2.00000 164 -4.3781 2.00000 165 -4.2812 2.00000 166 -4.2394 2.00000 167 -4.1738 2.00000 168 -4.1491 2.00000 169 -3.7671 2.00000 170 -3.7456 2.00000 171 -3.7039 2.00000 172 -3.6030 2.00000 173 -3.5615 2.00000 174 -3.5493 2.00000 175 -3.4752 2.00000 176 -3.4370 2.00000 177 -3.4287 2.00000 178 -3.4100 2.00000 179 -3.3831 2.00000 180 -3.3749 2.00000 181 -3.3000 2.00000 182 -3.2793 2.00000 183 -3.2397 2.00000 184 -3.2139 2.00000 185 -3.1943 2.00000 186 -3.1749 2.00000 187 -3.1548 2.00000 188 -3.1224 2.00000 189 -3.0877 2.00000 190 -3.0810 2.00000 191 -3.0808 2.00000 192 -3.0240 2.00000 193 -2.9839 2.00000 194 -2.9561 2.00000 195 -2.9530 2.00000 196 -2.8662 2.00000 197 -2.8570 2.00000 198 -2.8556 2.00000 199 -2.8245 2.00000 200 -2.8092 2.00000 201 -2.7397 2.00000 202 -2.6694 2.00000 203 -2.6580 2.00000 204 -2.6378 2.00000 205 -2.6365 2.00000 206 -2.6056 2.00000 207 -2.5684 2.00000 208 -2.5481 2.00000 209 -2.3997 2.00000 210 -2.3793 2.00000 211 -2.3217 2.00000 212 -2.2891 2.00000 213 -2.2609 2.00000 214 -2.2499 2.00000 215 -2.2128 2.00000 216 -2.1208 2.00000 217 -2.1155 2.00000 218 -2.0208 2.00000 219 -1.9605 2.00000 220 -1.9003 2.00000 221 -1.8882 2.00000 222 -1.8132 2.00000 223 -1.8102 2.00000 224 -1.7880 2.00000 225 -1.7706 2.00000 226 -1.7641 2.00000 227 -1.7058 2.00000 228 -1.6567 2.00000 229 -1.6522 2.00000 230 -1.6368 2.00000 231 -1.6264 2.00000 232 -1.6147 2.00000 233 -1.5649 2.00000 234 -1.5616 2.00000 235 -1.5129 2.00000 236 -1.4806 2.00000 237 -1.3493 2.00000 238 -1.3302 2.00000 239 -1.3072 2.00000 240 -1.2826 2.00000 241 -1.2558 2.00000 242 -1.2470 2.00000 243 -1.2184 2.00000 244 -1.2131 2.00000 245 -1.1925 2.00000 246 -1.1567 2.00000 247 -1.1216 2.00000 248 -1.1103 2.00000 249 -1.1017 2.00000 250 -1.0970 2.00000 251 -1.0773 2.00000 252 -1.0160 2.00000 253 -0.9902 2.00000 254 -0.9821 2.00000 255 -0.9704 2.00000 256 -0.9664 2.00000 257 -0.9434 2.00000 258 -0.9271 2.00000 259 -0.9209 2.00000 260 -0.9106 2.00000 261 -0.9022 2.00000 262 -0.8754 2.00000 263 -0.8680 2.00000 264 -0.8445 2.00000 265 -0.8397 2.00000 266 -0.8169 2.00000 267 -0.8043 2.00000 268 -0.7923 2.00000 269 -0.7872 2.00000 270 -0.7784 2.00000 271 -0.7779 2.00000 272 -0.6925 2.00000 273 -0.6754 2.00000 274 -0.6535 2.00000 275 -0.5863 2.00000 276 -0.5640 2.00000 277 -0.5620 2.00000 278 -0.5456 2.00000 279 -0.4340 2.00000 280 -0.3956 2.00000 281 5.1907 0.00000 282 5.4413 0.00000 283 6.1479 0.00000 284 6.2037 0.00000 285 6.2278 0.00000 286 6.4254 0.00000 287 6.7722 0.00000 288 6.7935 0.00000 289 6.8500 0.00000 290 6.8802 0.00000 291 6.9267 0.00000 292 7.0461 0.00000 293 7.0827 0.00000 294 7.1292 0.00000 295 7.1568 0.00000 296 7.2719 0.00000 297 7.3698 0.00000 298 7.3837 0.00000 299 7.4088 0.00000 300 7.5974 0.00000 301 7.6326 0.00000 302 7.6452 0.00000 303 7.6957 0.00000 304 7.7241 0.00000 305 7.7320 0.00000 306 7.7656 0.00000 307 7.8009 0.00000 308 7.8360 0.00000 309 7.9815 0.00000 310 7.9864 0.00000 311 7.9975 0.00000 312 8.0237 0.00000 313 8.0642 0.00000 314 8.0671 0.00000 315 8.1062 0.00000 316 8.1529 0.00000 317 8.2145 0.00000 318 8.2271 0.00000 319 8.2577 0.00000 320 8.2729 0.00000 321 8.3042 0.00000 322 8.3482 0.00000 323 8.4085 0.00000 324 8.4519 0.00000 325 8.4866 0.00000 326 8.4952 0.00000 327 8.5722 0.00000 328 8.6076 0.00000 329 8.6082 0.00000 330 8.6563 0.00000 331 8.6894 0.00000 332 8.7429 0.00000 333 8.7540 0.00000 334 8.7931 0.00000 335 8.8358 0.00000 336 8.8420 0.00000 337 8.8584 0.00000 338 8.8705 0.00000 339 8.8983 0.00000 340 8.9009 0.00000 341 8.9024 0.00000 342 8.9222 0.00000 343 8.9477 0.00000 344 8.9836 0.00000 345 8.9946 0.00000 346 9.0870 0.00000 347 9.0984 0.00000 348 9.1008 0.00000 349 9.1302 0.00000 350 9.1597 0.00000 351 9.1848 0.00000 352 9.2318 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0889 2.00000 2 -28.0889 2.00000 3 -27.8013 2.00000 4 -27.8013 2.00000 5 -27.5818 2.00000 6 -27.5818 2.00000 7 -27.5753 2.00000 8 -27.5753 2.00000 9 -23.4517 2.00000 10 -23.4439 2.00000 11 -23.3884 2.00000 12 -23.3836 2.00000 13 -23.1454 2.00000 14 -23.1358 2.00000 15 -23.0762 2.00000 16 -23.0705 2.00000 17 -20.2162 2.00000 18 -20.2154 2.00000 19 -19.8350 2.00000 20 -19.7846 2.00000 21 -19.7773 2.00000 22 -19.7656 2.00000 23 -19.7542 2.00000 24 -19.7359 2.00000 25 -19.7283 2.00000 26 -19.7055 2.00000 27 -19.6503 2.00000 28 -19.6499 2.00000 29 -19.6264 2.00000 30 -19.6253 2.00000 31 -19.5431 2.00000 32 -19.5425 2.00000 33 -19.5073 2.00000 34 -19.4913 2.00000 35 -19.4789 2.00000 36 -19.4254 2.00000 37 -19.2695 2.00000 38 -19.2512 2.00000 39 -19.2028 2.00000 40 -19.1956 2.00000 41 -19.1770 2.00000 42 -19.1638 2.00000 43 -19.1419 2.00000 44 -19.1415 2.00000 45 -19.1357 2.00000 46 -19.1109 2.00000 47 -19.0685 2.00000 48 -19.0654 2.00000 49 -19.0417 2.00000 50 -19.0397 2.00000 51 -19.0053 2.00000 52 -18.9537 2.00000 53 -18.9361 2.00000 54 -18.9116 2.00000 55 -18.9072 2.00000 56 -18.8862 2.00000 57 -18.8636 2.00000 58 -18.8612 2.00000 59 -18.8430 2.00000 60 -18.8256 2.00000 61 -18.7830 2.00000 62 -18.7660 2.00000 63 -13.4690 2.00000 64 -13.4689 2.00000 65 -13.0439 2.00000 66 -13.0434 2.00000 67 -12.9304 2.00000 68 -12.9299 2.00000 69 -12.7993 2.00000 70 -12.7992 2.00000 71 -11.6131 2.00000 72 -11.6127 2.00000 73 -11.5857 2.00000 74 -11.5849 2.00000 75 -11.5633 2.00000 76 -11.5630 2.00000 77 -11.3421 2.00000 78 -11.3420 2.00000 79 -11.2986 2.00000 80 -11.2977 2.00000 81 -11.2861 2.00000 82 -11.2853 2.00000 83 -11.1659 2.00000 84 -11.1656 2.00000 85 -11.1267 2.00000 86 -11.1266 2.00000 87 -11.0980 2.00000 88 -11.0979 2.00000 89 -11.0776 2.00000 90 -11.0772 2.00000 91 -11.0753 2.00000 92 -11.0751 2.00000 93 -11.0602 2.00000 94 -11.0601 2.00000 95 -9.3984 2.00000 96 -9.2008 2.00000 97 -9.1956 2.00000 98 -9.1900 2.00000 99 -9.0122 2.00000 100 -8.9523 2.00000 101 -8.9274 2.00000 102 -8.7303 2.00000 103 -8.1257 2.00000 104 -8.1039 2.00000 105 -7.8186 2.00000 106 -7.7203 2.00000 107 -7.6755 2.00000 108 -7.6497 2.00000 109 -7.6134 2.00000 110 -7.6113 2.00000 111 -7.5918 2.00000 112 -7.5594 2.00000 113 -7.5172 2.00000 114 -7.5005 2.00000 115 -7.4739 2.00000 116 -7.4420 2.00000 117 -7.4377 2.00000 118 -7.4071 2.00000 119 -7.3549 2.00000 120 -7.2925 2.00000 121 -7.2185 2.00000 122 -7.1800 2.00000 123 -7.1541 2.00000 124 -7.1054 2.00000 125 -7.0110 2.00000 126 -6.8924 2.00000 127 -6.8866 2.00000 128 -6.8683 2.00000 129 -6.7387 2.00000 130 -6.7066 2.00000 131 -6.6963 2.00000 132 -6.6380 2.00000 133 -6.5613 2.00000 134 -6.5400 2.00000 135 -6.5333 2.00000 136 -6.5114 2.00000 137 -6.3525 2.00000 138 -6.3435 2.00000 139 -6.3039 2.00000 140 -6.2980 2.00000 141 -6.2750 2.00000 142 -6.1541 2.00000 143 -6.1515 2.00000 144 -6.1416 2.00000 145 -5.9683 2.00000 146 -5.9413 2.00000 147 -5.7421 2.00000 148 -5.7165 2.00000 149 -5.3257 2.00000 150 -5.2908 2.00000 151 -5.2434 2.00000 152 -5.1846 2.00000 153 -5.1349 2.00000 154 -5.1307 2.00000 155 -4.9279 2.00000 156 -4.9277 2.00000 157 -4.7661 2.00000 158 -4.7277 2.00000 159 -4.6185 2.00000 160 -4.6044 2.00000 161 -4.4943 2.00000 162 -4.4579 2.00000 163 -4.4282 2.00000 164 -4.4075 2.00000 165 -4.2768 2.00000 166 -4.2485 2.00000 167 -4.1861 2.00000 168 -4.1419 2.00000 169 -3.7667 2.00000 170 -3.7499 2.00000 171 -3.6924 2.00000 172 -3.5991 2.00000 173 -3.5739 2.00000 174 -3.5381 2.00000 175 -3.4902 2.00000 176 -3.4349 2.00000 177 -3.4177 2.00000 178 -3.4122 2.00000 179 -3.3861 2.00000 180 -3.3736 2.00000 181 -3.3248 2.00000 182 -3.2522 2.00000 183 -3.2323 2.00000 184 -3.2024 2.00000 185 -3.1887 2.00000 186 -3.1832 2.00000 187 -3.1461 2.00000 188 -3.1392 2.00000 189 -3.1188 2.00000 190 -3.0732 2.00000 191 -3.0512 2.00000 192 -3.0422 2.00000 193 -2.9733 2.00000 194 -2.9225 2.00000 195 -2.9198 2.00000 196 -2.8978 2.00000 197 -2.8503 2.00000 198 -2.8389 2.00000 199 -2.8142 2.00000 200 -2.8094 2.00000 201 -2.7503 2.00000 202 -2.7369 2.00000 203 -2.6502 2.00000 204 -2.6485 2.00000 205 -2.6203 2.00000 206 -2.6005 2.00000 207 -2.5762 2.00000 208 -2.5555 2.00000 209 -2.3821 2.00000 210 -2.3591 2.00000 211 -2.3171 2.00000 212 -2.3142 2.00000 213 -2.2515 2.00000 214 -2.2361 2.00000 215 -2.2316 2.00000 216 -2.1169 2.00000 217 -2.1098 2.00000 218 -2.0371 2.00000 219 -1.9722 2.00000 220 -1.9169 2.00000 221 -1.8710 2.00000 222 -1.8159 2.00000 223 -1.8008 2.00000 224 -1.7939 2.00000 225 -1.7840 2.00000 226 -1.7777 2.00000 227 -1.7155 2.00000 228 -1.6602 2.00000 229 -1.6452 2.00000 230 -1.6333 2.00000 231 -1.6227 2.00000 232 -1.6041 2.00000 233 -1.5832 2.00000 234 -1.5418 2.00000 235 -1.4886 2.00000 236 -1.4767 2.00000 237 -1.3520 2.00000 238 -1.3156 2.00000 239 -1.3046 2.00000 240 -1.2907 2.00000 241 -1.2896 2.00000 242 -1.2418 2.00000 243 -1.2281 2.00000 244 -1.2026 2.00000 245 -1.2014 2.00000 246 -1.1508 2.00000 247 -1.1332 2.00000 248 -1.1215 2.00000 249 -1.1057 2.00000 250 -1.0685 2.00000 251 -1.0635 2.00000 252 -1.0300 2.00000 253 -1.0208 2.00000 254 -0.9843 2.00000 255 -0.9715 2.00000 256 -0.9597 2.00000 257 -0.9500 2.00000 258 -0.9189 2.00000 259 -0.8971 2.00000 260 -0.8965 2.00000 261 -0.8707 2.00000 262 -0.8657 2.00000 263 -0.8564 2.00000 264 -0.8412 2.00000 265 -0.8328 2.00000 266 -0.8255 2.00000 267 -0.8124 2.00000 268 -0.8014 2.00000 269 -0.7965 2.00000 270 -0.7943 2.00000 271 -0.7534 2.00000 272 -0.7346 2.00000 273 -0.6711 2.00000 274 -0.6569 2.00000 275 -0.6194 2.00000 276 -0.5658 2.00000 277 -0.5528 2.00000 278 -0.5040 2.00000 279 -0.4321 2.00000 280 -0.4191 2.00000 281 5.3406 0.00000 282 5.7206 0.00000 283 5.7574 0.00000 284 5.8129 0.00000 285 6.3563 0.00000 286 6.4822 0.00000 287 6.6273 0.00000 288 6.7096 0.00000 289 6.8690 0.00000 290 6.8991 0.00000 291 7.0771 0.00000 292 7.1136 0.00000 293 7.1426 0.00000 294 7.1833 0.00000 295 7.2075 0.00000 296 7.3326 0.00000 297 7.3790 0.00000 298 7.4291 0.00000 299 7.5129 0.00000 300 7.5392 0.00000 301 7.5422 0.00000 302 7.6375 0.00000 303 7.6389 0.00000 304 7.7546 0.00000 305 7.7892 0.00000 306 7.8200 0.00000 307 7.8871 0.00000 308 7.9112 0.00000 309 7.9316 0.00000 310 7.9515 0.00000 311 7.9581 0.00000 312 8.0260 0.00000 313 8.0460 0.00000 314 8.0902 0.00000 315 8.1069 0.00000 316 8.1512 0.00000 317 8.1703 0.00000 318 8.1814 0.00000 319 8.2107 0.00000 320 8.2751 0.00000 321 8.3516 0.00000 322 8.3928 0.00000 323 8.4281 0.00000 324 8.4624 0.00000 325 8.4722 0.00000 326 8.4831 0.00000 327 8.4966 0.00000 328 8.5533 0.00000 329 8.5910 0.00000 330 8.6206 0.00000 331 8.6337 0.00000 332 8.6628 0.00000 333 8.6688 0.00000 334 8.7526 0.00000 335 8.7959 0.00000 336 8.7979 0.00000 337 8.8197 0.00000 338 8.8381 0.00000 339 8.8682 0.00000 340 8.8792 0.00000 341 8.9293 0.00000 342 8.9820 0.00000 343 9.0306 0.00000 344 9.0460 0.00000 345 9.0797 0.00000 346 9.0970 0.00000 347 9.1054 0.00000 348 9.1508 0.00000 349 9.1582 0.00000 350 9.2181 0.00000 351 9.2363 0.00000 352 9.2584 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0889 2.00000 2 -28.0889 2.00000 3 -27.8013 2.00000 4 -27.8013 2.00000 5 -27.5819 2.00000 6 -27.5818 2.00000 7 -27.5753 2.00000 8 -27.5752 2.00000 9 -23.4508 2.00000 10 -23.4447 2.00000 11 -23.3894 2.00000 12 -23.3827 2.00000 13 -23.1459 2.00000 14 -23.1353 2.00000 15 -23.0758 2.00000 16 -23.0711 2.00000 17 -20.2163 2.00000 18 -20.2154 2.00000 19 -19.8354 2.00000 20 -19.7803 2.00000 21 -19.7699 2.00000 22 -19.7647 2.00000 23 -19.7646 2.00000 24 -19.7381 2.00000 25 -19.7327 2.00000 26 -19.6997 2.00000 27 -19.6514 2.00000 28 -19.6496 2.00000 29 -19.6281 2.00000 30 -19.6245 2.00000 31 -19.5460 2.00000 32 -19.5404 2.00000 33 -19.5062 2.00000 34 -19.4910 2.00000 35 -19.4792 2.00000 36 -19.4259 2.00000 37 -19.2634 2.00000 38 -19.2550 2.00000 39 -19.2103 2.00000 40 -19.1896 2.00000 41 -19.1791 2.00000 42 -19.1647 2.00000 43 -19.1442 2.00000 44 -19.1383 2.00000 45 -19.1330 2.00000 46 -19.1152 2.00000 47 -19.0700 2.00000 48 -19.0580 2.00000 49 -19.0496 2.00000 50 -19.0289 2.00000 51 -19.0098 2.00000 52 -18.9551 2.00000 53 -18.9362 2.00000 54 -18.9124 2.00000 55 -18.9075 2.00000 56 -18.8858 2.00000 57 -18.8632 2.00000 58 -18.8614 2.00000 59 -18.8414 2.00000 60 -18.8266 2.00000 61 -18.7835 2.00000 62 -18.7658 2.00000 63 -13.4694 2.00000 64 -13.4685 2.00000 65 -13.0437 2.00000 66 -13.0436 2.00000 67 -12.9310 2.00000 68 -12.9291 2.00000 69 -12.8016 2.00000 70 -12.7969 2.00000 71 -11.6130 2.00000 72 -11.6129 2.00000 73 -11.5868 2.00000 74 -11.5838 2.00000 75 -11.5633 2.00000 76 -11.5630 2.00000 77 -11.3423 2.00000 78 -11.3418 2.00000 79 -11.2988 2.00000 80 -11.2973 2.00000 81 -11.2860 2.00000 82 -11.2859 2.00000 83 -11.1703 2.00000 84 -11.1603 2.00000 85 -11.1301 2.00000 86 -11.1244 2.00000 87 -11.1002 2.00000 88 -11.0959 2.00000 89 -11.0784 2.00000 90 -11.0761 2.00000 91 -11.0761 2.00000 92 -11.0746 2.00000 93 -11.0609 2.00000 94 -11.0595 2.00000 95 -9.3995 2.00000 96 -9.1968 2.00000 97 -9.1907 2.00000 98 -9.1839 2.00000 99 -9.0258 2.00000 100 -8.9496 2.00000 101 -8.9353 2.00000 102 -8.7246 2.00000 103 -8.1263 2.00000 104 -8.1046 2.00000 105 -7.8240 2.00000 106 -7.6957 2.00000 107 -7.6829 2.00000 108 -7.6433 2.00000 109 -7.6283 2.00000 110 -7.6208 2.00000 111 -7.5853 2.00000 112 -7.5755 2.00000 113 -7.5045 2.00000 114 -7.4950 2.00000 115 -7.4820 2.00000 116 -7.4367 2.00000 117 -7.4295 2.00000 118 -7.4218 2.00000 119 -7.3240 2.00000 120 -7.3016 2.00000 121 -7.2128 2.00000 122 -7.1759 2.00000 123 -7.1728 2.00000 124 -7.1237 2.00000 125 -7.0010 2.00000 126 -6.8848 2.00000 127 -6.8758 2.00000 128 -6.8644 2.00000 129 -6.7544 2.00000 130 -6.7133 2.00000 131 -6.7035 2.00000 132 -6.6002 2.00000 133 -6.5977 2.00000 134 -6.5816 2.00000 135 -6.5253 2.00000 136 -6.4807 2.00000 137 -6.3438 2.00000 138 -6.3350 2.00000 139 -6.3112 2.00000 140 -6.2942 2.00000 141 -6.2677 2.00000 142 -6.1798 2.00000 143 -6.1460 2.00000 144 -6.1294 2.00000 145 -5.9823 2.00000 146 -5.9249 2.00000 147 -5.7353 2.00000 148 -5.7290 2.00000 149 -5.3338 2.00000 150 -5.2441 2.00000 151 -5.2400 2.00000 152 -5.1878 2.00000 153 -5.1748 2.00000 154 -5.1193 2.00000 155 -4.9563 2.00000 156 -4.9155 2.00000 157 -4.7872 2.00000 158 -4.6736 2.00000 159 -4.6700 2.00000 160 -4.5758 2.00000 161 -4.4711 2.00000 162 -4.4630 2.00000 163 -4.4603 2.00000 164 -4.4042 2.00000 165 -4.2702 2.00000 166 -4.2551 2.00000 167 -4.1883 2.00000 168 -4.1476 2.00000 169 -3.7647 2.00000 170 -3.7466 2.00000 171 -3.7051 2.00000 172 -3.6163 2.00000 173 -3.5610 2.00000 174 -3.5108 2.00000 175 -3.4903 2.00000 176 -3.4276 2.00000 177 -3.4123 2.00000 178 -3.4024 2.00000 179 -3.3867 2.00000 180 -3.3783 2.00000 181 -3.2878 2.00000 182 -3.2817 2.00000 183 -3.2557 2.00000 184 -3.2188 2.00000 185 -3.2171 2.00000 186 -3.1505 2.00000 187 -3.1097 2.00000 188 -3.1054 2.00000 189 -3.0943 2.00000 190 -3.0910 2.00000 191 -3.0692 2.00000 192 -3.0401 2.00000 193 -3.0147 2.00000 194 -2.9581 2.00000 195 -2.9446 2.00000 196 -2.8604 2.00000 197 -2.8601 2.00000 198 -2.8262 2.00000 199 -2.8150 2.00000 200 -2.7981 2.00000 201 -2.7292 2.00000 202 -2.7180 2.00000 203 -2.6610 2.00000 204 -2.6577 2.00000 205 -2.6318 2.00000 206 -2.5810 2.00000 207 -2.5729 2.00000 208 -2.5524 2.00000 209 -2.4224 2.00000 210 -2.3439 2.00000 211 -2.3366 2.00000 212 -2.2894 2.00000 213 -2.2555 2.00000 214 -2.2444 2.00000 215 -2.2139 2.00000 216 -2.1186 2.00000 217 -2.1037 2.00000 218 -2.0505 2.00000 219 -1.9648 2.00000 220 -1.9197 2.00000 221 -1.8897 2.00000 222 -1.8159 2.00000 223 -1.8108 2.00000 224 -1.7951 2.00000 225 -1.7903 2.00000 226 -1.7717 2.00000 227 -1.7043 2.00000 228 -1.6668 2.00000 229 -1.6590 2.00000 230 -1.6258 2.00000 231 -1.6179 2.00000 232 -1.5983 2.00000 233 -1.5828 2.00000 234 -1.5422 2.00000 235 -1.4976 2.00000 236 -1.4524 2.00000 237 -1.3556 2.00000 238 -1.3265 2.00000 239 -1.3135 2.00000 240 -1.2930 2.00000 241 -1.2780 2.00000 242 -1.2611 2.00000 243 -1.2524 2.00000 244 -1.1909 2.00000 245 -1.1853 2.00000 246 -1.1644 2.00000 247 -1.1357 2.00000 248 -1.1256 2.00000 249 -1.1033 2.00000 250 -1.0744 2.00000 251 -1.0365 2.00000 252 -1.0228 2.00000 253 -0.9895 2.00000 254 -0.9758 2.00000 255 -0.9686 2.00000 256 -0.9647 2.00000 257 -0.9293 2.00000 258 -0.9288 2.00000 259 -0.9029 2.00000 260 -0.8975 2.00000 261 -0.8867 2.00000 262 -0.8809 2.00000 263 -0.8551 2.00000 264 -0.8550 2.00000 265 -0.8478 2.00000 266 -0.8095 2.00000 267 -0.8084 2.00000 268 -0.8000 2.00000 269 -0.7971 2.00000 270 -0.7710 2.00000 271 -0.7635 2.00000 272 -0.7248 2.00000 273 -0.6860 2.00000 274 -0.6546 2.00000 275 -0.6209 2.00000 276 -0.5801 2.00000 277 -0.5465 2.00000 278 -0.5186 2.00000 279 -0.4169 2.00000 280 -0.4164 2.00000 281 5.4328 0.00000 282 5.6871 0.00000 283 5.8848 0.00000 284 5.9760 0.00000 285 6.0127 0.00000 286 6.2300 0.00000 287 6.5249 0.00000 288 6.7029 0.00000 289 6.8834 0.00000 290 6.9185 0.00000 291 7.1083 0.00000 292 7.1324 0.00000 293 7.1990 0.00000 294 7.3244 0.00000 295 7.3441 0.00000 296 7.3531 0.00000 297 7.3794 0.00000 298 7.4310 0.00000 299 7.4535 0.00000 300 7.5402 0.00000 301 7.5687 0.00000 302 7.7445 0.00000 303 7.7559 0.00000 304 7.7729 0.00000 305 7.7975 0.00000 306 7.8246 0.00000 307 7.8301 0.00000 308 7.8916 0.00000 309 7.8929 0.00000 310 7.9626 0.00000 311 8.0169 0.00000 312 8.0498 0.00000 313 8.0833 0.00000 314 8.0871 0.00000 315 8.1153 0.00000 316 8.1208 0.00000 317 8.1722 0.00000 318 8.2294 0.00000 319 8.2469 0.00000 320 8.2700 0.00000 321 8.2718 0.00000 322 8.2786 0.00000 323 8.3437 0.00000 324 8.3444 0.00000 325 8.4327 0.00000 326 8.4788 0.00000 327 8.5338 0.00000 328 8.5839 0.00000 329 8.5866 0.00000 330 8.5907 0.00000 331 8.6406 0.00000 332 8.6643 0.00000 333 8.6683 0.00000 334 8.7222 0.00000 335 8.7495 0.00000 336 8.7729 0.00000 337 8.8051 0.00000 338 8.8488 0.00000 339 8.8805 0.00000 340 8.8906 0.00000 341 8.9013 0.00000 342 8.9323 0.00000 343 8.9903 0.00000 344 9.0549 0.00000 345 9.0776 0.00000 346 9.0788 0.00000 347 9.1807 0.00000 348 9.1882 0.00000 349 9.2227 0.00000 350 9.2276 0.00000 351 9.2844 0.00000 352 9.2847 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.128 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.128 -2.146 -0.000 -0.001 -0.003 -0.000 -0.001 -0.002 -0.000 -0.000 -16.752 -0.000 -0.000 -16.505 -0.000 -0.000 -0.000 -0.001 -0.000 -16.755 0.001 -0.000 -16.508 0.001 -0.002 -0.003 -0.000 0.001 -16.756 -0.000 0.001 -16.509 -0.000 -0.000 -16.505 -0.000 -0.000 -16.255 -0.000 -0.000 -0.000 -0.001 -0.000 -16.508 0.001 -0.000 -16.258 0.001 -0.002 -0.002 -0.000 0.001 -16.509 -0.000 0.001 -16.259 -0.000 -0.000 -0.003 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.002 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.011 -0.040 0.000 0.012 0.041 0.000 0.000 0.000 -0.001 0.001 -0.006 0.218 0.000 0.082 0.061 0.000 -0.073 -0.038 0.000 0.000 0.001 -0.001 -0.003 0.000 0.000 3.457 0.000 0.000 -1.416 0.000 0.000 0.039 0.006 0.000 0.000 0.000 -0.011 0.082 0.000 3.220 -0.014 0.000 -1.222 0.022 0.000 0.000 0.036 -0.009 -0.006 -0.040 0.061 0.000 -0.014 3.193 0.000 0.022 -1.197 0.000 0.000 -0.024 -0.014 0.002 0.000 0.000 -1.416 0.000 0.000 1.387 0.000 0.000 -0.030 -0.005 0.000 0.000 0.000 0.012 -0.073 0.000 -1.222 0.022 0.000 1.234 -0.031 0.000 0.000 -0.030 0.011 0.005 0.041 -0.038 0.000 0.022 -1.197 0.000 -0.031 1.210 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.039 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.005 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.000 0.001 0.000 0.036 -0.024 0.000 -0.030 0.019 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.009 -0.014 0.000 0.011 0.012 0.000 0.000 0.001 0.002 -0.000 0.001 -0.003 0.000 -0.006 0.002 0.000 0.005 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2988276 Edisp (eV): -12.60553 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.26972 1157.26972 1157.26972 Ewald -5392.93576 -8138.18329 -7464.62768 0.00000 0.00000 373.44504 Hartree 5808.92171 3984.15322 4280.46183 0.00001 0.00001 315.83192 E(xc) -2509.84260 -2514.67210 -2511.90378 0.00016 0.00002 0.86902 Local -8693.57210 -4317.81836 -5140.24912 0.00161 -0.00005 -697.58525 n-local -687.62413 -696.59500 -691.15664 -0.01417 -0.00002 -2.30599 augment 157.07596 169.09069 158.75018 0.00008 0.00065 1.68836 Kinetic 10174.62450 10372.68672 10227.72548 0.06288 0.00293 7.68032 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.60435 -14.69370 -13.85219 -0.00000 0.00000 0.44576 ------------------------------------------------------------------------------------- Total 0.31296 1.23791 2.41779 0.00000 0.00000 0.06916 in kB 0.33605 1.32926 2.59620 0.00000 0.00000 0.07426 external pressure = 1.42 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.07 direct lattice vectors reciprocal lattice vectors 19.717982759 0.000000000 -0.184340006 0.050760177 -0.062505464 0.004818770 9.858991380 7.999300672 -0.092170003 0.000000000 0.125010928 0.000000000 -0.898824123 0.000000000 9.468074404 0.000988282 0.000000000 0.105711917 length of vectors 19.718844422 12.696338747 9.510642341 0.080664423 0.125010928 0.105716536 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.129E+03 0.472E-05 0.576E+02 0.128E+03 0.977E-11 -.579E+02 0.968E+00 0.000E+00 0.353E+00 0.101E-01 0.275E-06 -.172E-02 0.129E+03 -.472E-05 -.576E+02 -.128E+03 -.886E-11 0.579E+02 -.968E+00 0.000E+00 -.353E+00 -.101E-01 -.275E-06 0.172E-02 -.142E+03 0.276E-05 0.789E+02 0.141E+03 0.288E-10 -.785E+02 0.605E+00 0.000E+00 -.350E+00 -.431E-02 -.398E-06 -.572E-03 0.142E+03 -.276E-05 -.789E+02 -.141E+03 -.150E-10 0.785E+02 -.605E+00 0.000E+00 0.350E+00 0.431E-02 0.398E-06 0.572E-03 -.322E+02 -.726E+02 -.700E+02 0.316E+02 0.721E+02 0.704E+02 0.563E+00 0.497E+00 -.359E+00 0.457E-02 -.422E-02 0.559E-02 0.322E+02 -.726E+02 0.700E+02 -.316E+02 0.721E+02 -.704E+02 -.563E+00 0.497E+00 0.359E+00 -.457E-02 -.422E-02 -.559E-02 0.322E+02 0.726E+02 0.700E+02 -.316E+02 -.721E+02 -.704E+02 -.563E+00 -.497E+00 0.359E+00 -.457E-02 0.422E-02 -.559E-02 -.322E+02 0.726E+02 -.700E+02 0.316E+02 -.721E+02 0.704E+02 0.563E+00 -.497E+00 -.359E+00 0.457E-02 0.422E-02 0.559E-02 -.801E-12 0.277E-13 -.210E-11 -.127E-11 0.830E-13 0.113E-11 0.349E-24 0.000E+00 -.103E-24 -.447E-13 -.360E-12 -.125E-12 0.422E-13 0.283E-13 0.172E-13 0.114E-11 0.170E-12 0.603E-12 0.194E-25 0.000E+00 0.000E+00 0.363E-12 0.157E-12 -.354E-12 -.311E-13 -.538E-13 -.154E-13 0.330E-13 0.112E-11 0.316E-12 0.284E-24 0.000E+00 0.414E-24 -.108E-11 -.697E-12 -.937E-12 -.471E-12 -.537E-12 0.190E-11 -.103E-12 -.124E-11 0.211E-12 -.304E-24 0.000E+00 0.000E+00 -.285E-12 0.112E-12 -.223E-12 0.357E+01 -.733E+00 0.228E+01 -.351E+01 0.967E+00 -.263E+01 -.460E-01 -.189E+00 0.360E+00 0.635E-04 -.135E-02 -.986E-03 -.357E+01 -.733E+00 -.228E+01 0.351E+01 0.967E+00 0.263E+01 0.460E-01 -.189E+00 -.360E+00 -.636E-04 -.135E-02 0.986E-03 -.357E+01 0.733E+00 -.228E+01 0.351E+01 -.967E+00 0.263E+01 0.460E-01 0.189E+00 -.360E+00 -.635E-04 0.135E-02 0.986E-03 0.357E+01 0.733E+00 0.228E+01 -.351E+01 -.967E+00 -.263E+01 -.460E-01 0.189E+00 0.360E+00 0.636E-04 0.135E-02 -.986E-03 -.530E+02 0.370E+00 -.927E+01 0.518E+02 -.268E+01 0.930E+01 0.114E+01 0.229E+01 -.463E-01 0.332E-02 -.322E-02 -.462E-04 0.530E+02 0.370E+00 0.927E+01 -.518E+02 -.268E+01 -.930E+01 -.114E+01 0.229E+01 0.463E-01 -.332E-02 -.322E-02 0.460E-04 0.530E+02 -.370E+00 0.927E+01 -.518E+02 0.268E+01 -.930E+01 -.114E+01 -.229E+01 0.463E-01 -.332E-02 0.322E-02 0.462E-04 -.530E+02 -.370E+00 -.927E+01 0.518E+02 0.268E+01 0.930E+01 0.114E+01 -.229E+01 -.463E-01 0.332E-02 0.322E-02 -.460E-04 0.563E+02 -.113E+02 0.130E+01 -.588E+02 0.126E+02 -.111E+01 0.246E+01 -.126E+01 -.158E+00 -.507E-03 -.307E-02 0.421E-03 -.563E+02 -.113E+02 -.130E+01 0.588E+02 0.126E+02 0.111E+01 -.246E+01 -.126E+01 0.158E+00 0.507E-03 -.307E-02 -.421E-03 -.563E+02 0.113E+02 -.130E+01 0.588E+02 -.126E+02 0.111E+01 -.246E+01 0.126E+01 0.158E+00 0.507E-03 0.307E-02 -.421E-03 0.563E+02 0.113E+02 0.130E+01 -.588E+02 -.126E+02 -.111E+01 0.246E+01 0.126E+01 -.158E+00 -.507E-03 0.307E-02 0.421E-03 -.954E+01 0.576E-06 -.502E+02 0.919E+01 -.232E-11 0.504E+02 0.335E+00 -.542E-19 -.280E+00 -.616E-02 -.253E-06 -.587E-02 0.954E+01 -.576E-06 0.502E+02 -.919E+01 0.530E-11 -.504E+02 -.335E+00 0.542E-19 0.280E+00 0.616E-02 0.253E-06 0.587E-02 0.141E+02 -.255E-07 0.449E+02 -.143E+02 -.738E-11 -.454E+02 0.173E+00 0.542E-19 0.543E+00 0.116E-02 -.203E-06 -.133E-03 -.141E+02 0.255E-07 -.449E+02 0.143E+02 0.783E-11 0.454E+02 -.173E+00 -.542E-19 -.543E+00 -.116E-02 0.203E-06 0.133E-03 0.217E+02 -.796E+02 0.339E+02 -.220E+02 0.798E+02 -.344E+02 0.300E+00 -.104E+00 0.421E+00 0.576E-02 -.216E-02 -.846E-03 -.217E+02 -.796E+02 -.339E+02 0.220E+02 0.798E+02 0.344E+02 -.300E+00 -.104E+00 -.421E+00 -.576E-02 -.217E-02 0.846E-03 -.217E+02 0.796E+02 -.339E+02 0.220E+02 -.798E+02 0.344E+02 -.300E+00 0.104E+00 -.421E+00 -.576E-02 0.216E-02 0.846E-03 0.217E+02 0.796E+02 0.339E+02 -.220E+02 -.798E+02 -.344E+02 0.300E+00 0.104E+00 0.421E+00 0.576E-02 0.217E-02 -.846E-03 0.201E+02 -.222E+03 0.106E+03 -.308E+02 0.257E+03 -.126E+03 0.109E+02 -.350E+02 0.203E+02 -.135E-02 0.281E-02 -.321E-02 -.201E+02 -.222E+03 -.106E+03 0.308E+02 0.257E+03 0.126E+03 -.109E+02 -.350E+02 -.203E+02 0.135E-02 0.282E-02 0.321E-02 -.201E+02 0.222E+03 -.106E+03 0.308E+02 -.257E+03 0.126E+03 -.109E+02 0.350E+02 -.203E+02 0.135E-02 -.281E-02 0.321E-02 0.201E+02 0.222E+03 0.106E+03 -.308E+02 -.257E+03 -.126E+03 0.109E+02 0.350E+02 0.203E+02 -.135E-02 -.282E-02 -.321E-02 0.123E+02 0.223E+03 0.107E+03 -.212E+02 -.260E+03 -.130E+03 0.899E+01 0.372E+02 0.224E+02 0.216E-02 -.115E-02 0.130E-02 -.123E+02 0.223E+03 -.107E+03 0.212E+02 -.260E+03 0.130E+03 -.899E+01 0.372E+02 -.224E+02 -.216E-02 -.115E-02 -.130E-02 -.123E+02 -.223E+03 -.107E+03 0.212E+02 0.260E+03 0.130E+03 -.899E+01 -.372E+02 -.224E+02 -.216E-02 0.115E-02 -.130E-02 0.123E+02 -.223E+03 0.107E+03 -.212E+02 0.260E+03 -.130E+03 0.899E+01 -.372E+02 0.224E+02 0.216E-02 0.115E-02 0.130E-02 0.360E+02 0.145E+02 -.236E+03 -.499E+02 -.160E+02 0.277E+03 0.140E+02 0.149E+01 -.411E+02 0.266E-02 -.334E-02 -.210E-02 -.360E+02 0.145E+02 0.236E+03 0.499E+02 -.160E+02 -.277E+03 -.140E+02 0.149E+01 0.411E+02 -.266E-02 -.334E-02 0.210E-02 -.360E+02 -.145E+02 0.236E+03 0.499E+02 0.160E+02 -.277E+03 -.140E+02 -.149E+01 0.411E+02 -.266E-02 0.334E-02 0.210E-02 0.360E+02 -.145E+02 -.236E+03 -.499E+02 0.160E+02 0.277E+03 0.140E+02 -.149E+01 -.411E+02 0.266E-02 0.334E-02 -.210E-02 -.869E+01 -.203E+03 0.101E+03 -.186E-01 0.237E+03 -.117E+03 0.877E+01 -.340E+02 0.165E+02 0.520E-02 -.604E-02 -.394E-03 0.869E+01 -.203E+03 -.101E+03 0.186E-01 0.237E+03 0.117E+03 -.877E+01 -.340E+02 -.165E+02 -.520E-02 -.604E-02 0.394E-03 0.869E+01 0.203E+03 -.101E+03 0.186E-01 -.237E+03 0.117E+03 -.877E+01 0.340E+02 -.165E+02 -.520E-02 0.604E-02 0.394E-03 -.869E+01 0.203E+03 0.101E+03 -.186E-01 -.237E+03 -.117E+03 0.877E+01 0.340E+02 0.165E+02 0.520E-02 0.604E-02 -.394E-03 0.266E+01 0.187E+03 0.108E+03 -.118E+02 -.220E+03 -.125E+03 0.918E+01 0.324E+02 0.169E+02 -.114E-02 -.162E-02 -.241E-02 -.266E+01 0.187E+03 -.108E+03 0.118E+02 -.220E+03 0.125E+03 -.918E+01 0.324E+02 -.169E+02 0.114E-02 -.162E-02 0.241E-02 -.266E+01 -.187E+03 -.108E+03 0.118E+02 0.220E+03 0.125E+03 -.918E+01 -.324E+02 -.169E+02 0.114E-02 0.162E-02 0.241E-02 0.266E+01 -.187E+03 0.108E+03 -.118E+02 0.220E+03 -.125E+03 0.918E+01 -.324E+02 0.169E+02 -.114E-02 0.162E-02 -.241E-02 0.212E+02 -.248E+02 -.211E+03 -.335E+02 0.274E+02 0.249E+03 0.123E+02 -.248E+01 -.385E+02 -.223E-02 -.265E-02 -.950E-03 -.212E+02 -.248E+02 0.211E+03 0.335E+02 0.274E+02 -.249E+03 -.123E+02 -.248E+01 0.385E+02 0.223E-02 -.265E-02 0.950E-03 -.212E+02 0.248E+02 0.211E+03 0.335E+02 -.274E+02 -.249E+03 -.123E+02 0.248E+01 0.385E+02 0.223E-02 0.265E-02 0.950E-03 0.212E+02 0.248E+02 -.211E+03 -.335E+02 -.274E+02 0.249E+03 0.123E+02 0.248E+01 -.385E+02 -.223E-02 0.265E-02 -.950E-03 -.244E+03 -.511E+02 -.112E+02 0.284E+03 0.581E+02 0.151E+02 -.404E+02 -.687E+01 -.384E+01 0.119E-02 -.981E-03 0.943E-03 0.244E+03 -.511E+02 0.112E+02 -.284E+03 0.581E+02 -.151E+02 0.404E+02 -.687E+01 0.384E+01 -.119E-02 -.981E-03 -.943E-03 0.244E+03 0.511E+02 0.112E+02 -.284E+03 -.581E+02 -.151E+02 0.404E+02 0.687E+01 0.384E+01 -.119E-02 0.981E-03 -.943E-03 -.244E+03 0.511E+02 -.112E+02 0.284E+03 -.581E+02 0.151E+02 -.404E+02 0.687E+01 -.384E+01 0.119E-02 0.981E-03 0.943E-03 -.280E+03 0.127E+02 0.622E+01 0.327E+03 -.142E+02 -.552E+01 -.471E+02 0.153E+01 -.750E+00 0.321E-02 -.192E-02 -.253E-03 0.280E+03 0.127E+02 -.622E+01 -.327E+03 -.142E+02 0.552E+01 0.471E+02 0.153E+01 0.750E+00 -.321E-02 -.192E-02 0.253E-03 0.280E+03 -.127E+02 -.622E+01 -.327E+03 0.142E+02 0.552E+01 0.471E+02 -.153E+01 0.750E+00 -.321E-02 0.192E-02 0.253E-03 -.280E+03 -.127E+02 0.622E+01 0.327E+03 0.142E+02 -.552E+01 -.471E+02 -.153E+01 -.750E+00 0.321E-02 0.192E-02 -.253E-03 0.754E+01 0.119E-04 -.111E+03 -.342E+02 -.972E-12 0.853E+02 0.266E+02 0.000E+00 0.252E+02 0.101E-02 0.119E-06 -.503E-02 -.754E+01 -.119E-04 0.111E+03 0.342E+02 0.175E-11 -.853E+02 -.266E+02 0.000E+00 -.252E+02 -.101E-02 -.119E-06 0.503E-02 0.936E+00 0.474E-05 -.111E+03 -.397E+01 0.121E-11 0.777E+02 0.300E+01 0.000E+00 0.329E+02 0.987E-03 0.125E-06 0.123E-03 -.936E+00 -.474E-05 0.111E+03 0.397E+01 -.460E-12 -.777E+02 -.300E+01 0.000E+00 -.329E+02 -.987E-03 -.125E-06 -.123E-03 0.241E+02 0.539E+02 -.935E+01 -.289E+02 -.204E+02 0.140E+01 0.485E+01 -.335E+02 0.797E+01 -.758E-03 -.441E-02 -.663E-03 -.241E+02 0.539E+02 0.935E+01 0.289E+02 -.204E+02 -.140E+01 -.485E+01 -.335E+02 -.797E+01 0.758E-03 -.441E-02 0.663E-03 -.241E+02 -.539E+02 0.935E+01 0.289E+02 0.204E+02 -.140E+01 -.485E+01 0.335E+02 -.797E+01 0.758E-03 0.441E-02 0.663E-03 0.241E+02 -.539E+02 -.935E+01 -.289E+02 0.204E+02 0.140E+01 0.485E+01 0.335E+02 0.797E+01 -.758E-03 0.441E-02 -.663E-03 0.200E+02 -.110E+03 0.160E+03 -.551E+02 0.103E+03 -.179E+03 0.352E+02 0.659E+01 0.189E+02 0.158E-02 -.401E-02 -.815E-03 -.200E+02 -.110E+03 -.160E+03 0.551E+02 0.103E+03 0.179E+03 -.352E+02 0.659E+01 -.189E+02 -.158E-02 -.401E-02 0.815E-03 -.200E+02 0.110E+03 -.160E+03 0.551E+02 -.103E+03 0.179E+03 -.352E+02 -.659E+01 -.189E+02 -.158E-02 0.401E-02 0.815E-03 0.200E+02 0.110E+03 0.160E+03 -.551E+02 -.103E+03 -.179E+03 0.352E+02 -.659E+01 0.189E+02 0.158E-02 0.401E-02 -.815E-03 -.897E+01 0.681E+02 0.108E+03 -.151E+02 -.403E+02 -.120E+03 0.241E+02 -.278E+02 0.121E+02 -.229E-02 -.118E-02 0.132E-02 0.897E+01 0.681E+02 -.108E+03 0.151E+02 -.403E+02 0.120E+03 -.241E+02 -.278E+02 -.121E+02 0.229E-02 -.118E-02 -.132E-02 0.897E+01 -.681E+02 -.108E+03 0.151E+02 0.403E+02 0.120E+03 -.241E+02 0.278E+02 -.121E+02 0.229E-02 0.118E-02 -.132E-02 -.897E+01 -.681E+02 0.108E+03 -.151E+02 0.403E+02 -.120E+03 0.241E+02 0.278E+02 0.121E+02 -.229E-02 0.118E-02 0.132E-02 -.241E+02 0.278E+02 -.266E+02 0.450E+02 -.544E+01 0.392E+02 -.208E+02 -.225E+02 -.126E+02 -.114E-02 0.168E-02 -.412E-02 0.241E+02 0.278E+02 0.266E+02 -.450E+02 -.544E+01 -.392E+02 0.208E+02 -.225E+02 0.126E+02 0.114E-02 0.168E-02 0.412E-02 0.241E+02 -.278E+02 0.266E+02 -.450E+02 0.544E+01 -.392E+02 0.208E+02 0.225E+02 0.126E+02 0.114E-02 -.168E-02 0.412E-02 -.241E+02 -.278E+02 -.266E+02 0.450E+02 0.544E+01 0.392E+02 -.208E+02 0.225E+02 -.126E+02 -.114E-02 -.168E-02 -.412E-02 0.373E+02 0.722E-06 -.547E+02 -.641E+02 -.201E-11 0.310E+02 0.268E+02 0.000E+00 0.237E+02 0.522E-02 0.212E-06 0.733E-02 -.373E+02 -.722E-06 0.547E+02 0.641E+02 0.383E-11 -.310E+02 -.268E+02 0.000E+00 -.237E+02 -.522E-02 -.212E-06 -.733E-02 -.747E+02 0.513E-05 -.789E+01 0.824E+02 0.508E-12 0.669E+01 -.771E+01 0.424E-21 0.132E+01 0.205E-03 -.406E-08 -.707E-03 0.747E+02 -.513E-05 0.789E+01 -.824E+02 -.154E-12 -.669E+01 0.771E+01 -.424E-21 -.132E+01 -.205E-03 0.406E-08 0.707E-03 0.102E+01 -.278E-08 -.969E+02 -.155E+01 -.118E-11 0.105E+03 0.462E+00 0.000E+00 -.827E+01 0.147E-03 0.447E-07 -.326E-03 -.102E+01 0.278E-08 0.969E+02 0.155E+01 0.123E-11 -.105E+03 -.462E+00 0.000E+00 0.827E+01 -.147E-03 -.447E-07 0.326E-03 -.513E+02 0.328E-05 -.387E+02 0.579E+02 -.218E-12 0.416E+02 -.658E+01 0.000E+00 -.288E+01 0.668E-03 0.603E-07 0.441E-03 0.513E+02 -.328E-05 0.387E+02 -.579E+02 0.380E-12 -.416E+02 0.658E+01 0.000E+00 0.288E+01 -.668E-03 -.603E-07 -.441E-03 0.497E+02 -.443E-06 -.891E+02 -.551E+02 -.631E-13 0.958E+02 0.532E+01 0.000E+00 -.656E+01 -.352E-03 -.352E-07 0.726E-03 -.497E+02 0.443E-06 0.891E+02 0.551E+02 0.209E-12 -.958E+02 -.532E+01 0.000E+00 0.656E+01 0.352E-03 0.352E-07 -.726E-03 -.356E+02 0.290E+02 -.476E+02 0.400E+02 -.311E+02 0.526E+02 -.439E+01 0.206E+01 -.501E+01 -.170E-03 -.208E-03 0.435E-03 0.356E+02 0.290E+02 0.476E+02 -.400E+02 -.311E+02 -.526E+02 0.439E+01 0.206E+01 0.501E+01 0.170E-03 -.208E-03 -.435E-03 0.356E+02 -.290E+02 0.476E+02 -.400E+02 0.311E+02 -.526E+02 0.439E+01 -.206E+01 0.501E+01 0.170E-03 0.208E-03 -.435E-03 -.356E+02 -.290E+02 -.476E+02 0.400E+02 0.311E+02 0.526E+02 -.439E+01 -.206E+01 -.501E+01 -.170E-03 0.208E-03 0.435E-03 0.411E+02 0.658E+02 0.206E+02 -.454E+02 -.719E+02 -.229E+02 0.429E+01 0.613E+01 0.229E+01 0.125E-03 -.960E-04 0.288E-03 -.411E+02 0.658E+02 -.206E+02 0.454E+02 -.719E+02 0.229E+02 -.429E+01 0.613E+01 -.229E+01 -.125E-03 -.960E-04 -.288E-03 -.411E+02 -.658E+02 -.206E+02 0.454E+02 0.719E+02 0.229E+02 -.429E+01 -.613E+01 -.229E+01 -.125E-03 0.960E-04 -.288E-03 0.411E+02 -.658E+02 0.206E+02 -.454E+02 0.719E+02 -.229E+02 0.429E+01 -.613E+01 0.229E+01 0.125E-03 0.960E-04 0.288E-03 -.635E+02 -.181E+02 0.458E+02 0.705E+02 0.177E+02 -.492E+02 -.705E+01 0.415E+00 0.340E+01 0.483E-03 -.508E-03 -.153E-03 0.635E+02 -.181E+02 -.458E+02 -.705E+02 0.177E+02 0.492E+02 0.705E+01 0.415E+00 -.340E+01 -.483E-03 -.508E-03 0.153E-03 0.635E+02 0.181E+02 -.458E+02 -.705E+02 -.177E+02 0.492E+02 0.705E+01 -.415E+00 -.340E+01 -.483E-03 0.508E-03 0.153E-03 -.635E+02 0.181E+02 0.458E+02 0.705E+02 -.177E+02 -.492E+02 -.705E+01 -.415E+00 0.340E+01 0.483E-03 0.508E-03 -.153E-03 -.175E+02 -.460E+02 -.227E+02 0.187E+02 0.495E+02 0.295E+02 -.119E+01 -.356E+01 -.685E+01 0.492E-03 -.588E-03 -.568E-03 0.175E+02 -.460E+02 0.227E+02 -.187E+02 0.495E+02 -.295E+02 0.119E+01 -.356E+01 0.685E+01 -.492E-03 -.588E-03 0.568E-03 0.175E+02 0.460E+02 0.227E+02 -.187E+02 -.495E+02 -.295E+02 0.119E+01 0.356E+01 0.685E+01 -.492E-03 0.588E-03 0.568E-03 -.175E+02 0.460E+02 -.227E+02 0.187E+02 -.495E+02 0.295E+02 -.119E+01 0.356E+01 -.685E+01 0.492E-03 0.588E-03 -.568E-03 -.631E+02 0.365E+02 0.477E+02 0.697E+02 -.390E+02 -.520E+02 -.661E+01 0.247E+01 0.427E+01 -.166E-03 -.199E-03 0.519E-03 0.631E+02 0.365E+02 -.477E+02 -.697E+02 -.390E+02 0.520E+02 0.661E+01 0.247E+01 -.427E+01 0.166E-03 -.199E-03 -.519E-03 0.631E+02 -.365E+02 -.477E+02 -.697E+02 0.390E+02 0.520E+02 0.661E+01 -.247E+01 -.427E+01 0.166E-03 0.199E-03 -.519E-03 -.631E+02 -.365E+02 0.477E+02 0.697E+02 0.390E+02 -.520E+02 -.661E+01 -.247E+01 0.427E+01 -.166E-03 0.199E-03 0.519E-03 0.267E+01 0.564E+02 -.268E+02 -.396E+01 -.618E+02 0.330E+02 0.137E+01 0.535E+01 -.615E+01 0.368E-04 -.172E-04 0.484E-03 -.267E+01 0.564E+02 0.268E+02 0.396E+01 -.618E+02 -.330E+02 -.137E+01 0.535E+01 0.615E+01 -.368E-04 -.171E-04 -.484E-03 -.267E+01 -.564E+02 0.268E+02 0.396E+01 0.618E+02 -.330E+02 -.137E+01 -.535E+01 0.615E+01 -.368E-04 0.172E-04 -.484E-03 0.267E+01 -.564E+02 -.268E+02 -.396E+01 0.618E+02 0.330E+02 0.137E+01 -.535E+01 -.615E+01 0.368E-04 0.171E-04 0.484E-03 -.596E+01 0.791E+02 -.230E+01 0.684E+01 -.867E+02 0.161E+01 -.909E+00 0.763E+01 0.654E+00 -.257E-03 -.175E-04 -.422E-03 0.596E+01 0.791E+02 0.230E+01 -.684E+01 -.867E+02 -.161E+01 0.909E+00 0.763E+01 -.654E+00 0.257E-03 -.175E-04 0.422E-03 0.596E+01 -.791E+02 0.230E+01 -.684E+01 0.867E+02 -.161E+01 0.909E+00 -.763E+01 -.654E+00 0.257E-03 0.175E-04 0.422E-03 -.596E+01 -.791E+02 -.230E+01 0.684E+01 0.867E+02 0.161E+01 -.909E+00 -.763E+01 0.654E+00 -.257E-03 0.175E-04 -.422E-03 0.448E+02 -.106E+02 0.201E+02 -.517E+02 0.122E+02 -.239E+02 0.683E+01 -.167E+01 0.371E+01 0.224E-03 -.241E-03 -.477E-03 -.448E+02 -.106E+02 -.201E+02 0.517E+02 0.122E+02 0.239E+02 -.683E+01 -.167E+01 -.371E+01 -.224E-03 -.241E-03 0.477E-03 -.448E+02 0.106E+02 -.201E+02 0.517E+02 -.122E+02 0.239E+02 -.683E+01 0.167E+01 -.371E+01 -.224E-03 0.241E-03 0.477E-03 0.448E+02 0.106E+02 0.201E+02 -.517E+02 -.122E+02 -.239E+02 0.683E+01 0.167E+01 0.371E+01 0.224E-03 0.241E-03 -.477E-03 -.581E+02 -.263E-05 0.122E+02 0.651E+02 0.485E-12 -.144E+02 -.705E+01 0.000E+00 0.218E+01 0.827E-03 0.523E-07 0.715E-03 0.581E+02 0.263E-05 -.122E+02 -.651E+02 -.936E-13 0.144E+02 0.705E+01 0.000E+00 -.218E+01 -.827E-03 -.523E-07 -.715E-03 0.163E+02 0.555E-06 -.800E+02 -.169E+02 0.831E-13 0.882E+02 0.663E+00 0.000E+00 -.813E+01 0.779E-03 0.311E-07 0.359E-03 -.163E+02 -.555E-06 0.800E+02 0.169E+02 0.291E-12 -.882E+02 -.663E+00 0.000E+00 0.813E+01 -.779E-03 -.311E-07 -.359E-03 ----------------------------------------------------------------------------------------------- -.127E-09 -.123E-09 0.182E-09 0.107E-12 -.268E-13 -.469E-12 -.231E-13 0.888E-14 0.355E-14 0.744E-11 -.761E-11 -.217E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.33563 0.00000 3.86255 0.001189 0.000000 0.043739 5.48352 0.00000 5.42118 -0.001189 0.000000 -0.043739 2.90386 0.00000 8.64658 -0.032439 0.000000 0.021589 15.91530 0.00000 0.63715 0.032439 0.000000 -0.021589 22.78792 4.94677 7.77174 0.040249 -0.009252 -0.012869 15.74922 4.94677 1.32766 -0.040249 -0.009252 0.012869 5.89023 3.05253 1.41983 -0.040249 0.009252 0.012869 12.92893 3.05253 7.86391 0.040249 0.009252 -0.012869 9.40958 0.00000 4.64187 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.48008 3.99965 4.68795 -0.000000 0.000000 0.000000 14.33908 3.99965 4.59578 -0.000000 0.000000 0.000000 19.49958 3.99224 2.18219 0.018685 0.022098 0.008638 19.03757 3.99224 6.91720 -0.018685 0.022098 -0.008638 9.17857 4.00706 7.00937 -0.018685 -0.022098 -0.008638 9.64058 4.00706 2.27436 0.018685 -0.022098 0.008638 21.16823 5.27701 4.69409 -0.064575 -0.026718 0.010735 17.36892 5.27701 4.40531 0.064575 -0.026718 -0.010735 7.50992 2.72229 4.49748 0.064575 0.026718 -0.010735 11.30923 2.72229 4.78626 -0.064575 0.026718 0.010735 16.90984 2.71203 9.16614 0.006534 0.092297 0.033415 21.62730 2.71203 -0.06674 -0.006534 0.092297 -0.033415 11.76831 5.28727 0.02543 -0.006534 -0.092297 -0.033415 7.05085 5.28727 9.25831 0.006534 -0.092297 0.033415 3.90335 0.00000 2.45887 -0.022689 0.000000 -0.014626 14.91580 0.00000 6.82487 0.022689 0.000000 0.014626 2.12632 0.00000 5.51418 -0.007127 0.000000 0.020984 16.69284 0.00000 3.76955 0.007127 0.000000 -0.020984 23.22072 6.20886 1.09259 -0.010875 0.010220 0.005939 15.31642 6.20886 8.00680 0.010875 0.010220 -0.005939 5.45743 1.79044 8.09897 0.010875 -0.010220 -0.005939 13.36173 1.79044 1.18476 -0.010875 -0.010220 0.005939 20.25120 3.81251 8.52527 0.075352 -0.055067 0.052370 18.28594 3.81251 0.57412 -0.075352 -0.055067 -0.052370 8.42695 4.18679 0.66629 -0.075352 0.055067 -0.052370 10.39221 4.18679 8.61744 0.075352 0.055067 0.052370 20.76317 4.16909 3.81447 0.023497 -0.057837 -0.059725 17.77397 4.16909 5.28493 -0.023497 -0.057837 0.059725 7.91498 3.83021 5.37710 -0.023497 0.057837 0.059725 10.90418 3.83021 3.90664 0.023497 0.057837 -0.059725 20.59557 5.09292 6.04172 -0.012107 -0.016198 0.067101 17.94157 5.09292 3.05767 0.012107 -0.016198 -0.067101 8.08258 2.90638 3.14984 0.012107 0.016198 -0.067101 10.73658 2.90638 6.13389 -0.012107 0.016198 0.067101 20.71175 6.58223 4.10491 0.013985 0.095800 -0.023132 17.82539 6.58223 4.99448 -0.013985 0.095800 0.023132 7.96640 1.41707 5.08665 -0.013985 -0.095800 0.023132 10.85276 1.41707 4.19708 0.013985 -0.095800 -0.023132 20.21602 1.39984 8.87199 -0.031367 -0.057574 -0.017106 18.32112 1.39984 0.22741 0.031367 -0.057574 0.017106 8.46213 6.59947 0.31958 0.031367 0.057574 0.017106 10.35703 6.59947 8.96416 -0.031367 0.057574 -0.017106 21.09967 2.92935 1.31455 0.024184 0.014861 0.012337 17.43747 2.92935 7.78484 -0.024184 0.014861 -0.012337 7.57848 5.06995 7.87701 -0.024184 -0.014861 -0.012337 11.24068 5.06995 1.40672 0.024184 -0.014861 0.012337 22.65374 5.36271 4.79148 0.056733 0.024861 0.017752 15.88340 5.36271 4.30791 -0.056733 0.024861 -0.017752 6.02441 2.63659 4.40008 -0.056733 -0.024861 -0.017752 12.79475 2.63659 4.88365 0.056733 -0.024861 0.017752 3.37892 2.66311 0.12578 0.018976 0.014932 -0.025270 15.44024 2.66311 9.15795 -0.018976 0.014932 0.025270 25.29923 5.33619 9.06578 -0.018976 -0.014932 0.025270 13.23791 5.33619 0.03361 0.018976 -0.014932 -0.025270 0.80172 0.00000 2.06125 0.001258 0.000000 -0.074865 18.01744 0.00000 7.22249 -0.001258 0.000000 0.074865 9.95790 0.00000 6.58946 -0.034708 0.000000 -0.005614 8.86126 0.00000 2.69428 0.034708 0.000000 0.005614 3.55695 2.75556 6.07505 0.011471 0.018603 -0.007471 15.26221 2.75556 3.20869 -0.011471 0.018603 0.007471 25.12120 5.24374 3.11652 -0.011471 -0.018603 0.007471 13.41594 5.24374 5.98288 0.011471 -0.018603 -0.007471 20.22745 5.80896 1.49944 0.012880 0.018625 -0.055333 18.30969 5.80896 7.59995 -0.012880 0.018625 0.055333 8.45070 2.19035 7.69212 -0.012880 -0.018625 0.055333 10.36846 2.19035 1.59161 0.012880 -0.018625 -0.055333 19.54865 2.15077 6.11276 -0.032088 0.032069 -0.017853 18.98849 2.15077 2.98663 0.032088 0.032069 0.017853 9.12950 5.84853 3.07880 0.032088 -0.032069 0.017853 9.68966 5.84853 6.20493 -0.032088 -0.032069 -0.017853 3.58442 2.97617 3.17399 0.033800 -0.054637 -0.006346 15.23474 2.97617 6.10974 -0.033800 -0.054637 0.006346 25.09373 5.02313 6.01757 -0.033800 0.054637 0.006346 13.44341 5.02313 3.08182 0.033800 0.054637 -0.006346 12.17080 0.00000 7.91649 -0.005924 0.000000 0.002482 6.64836 0.00000 1.36724 0.005924 0.000000 -0.002482 1.77871 0.00000 1.90650 0.031829 0.000000 0.065598 17.04045 0.00000 7.37724 -0.031829 0.000000 -0.065598 0.75115 0.00000 3.03773 -0.077754 0.000000 0.030959 18.06801 0.00000 6.24600 0.077754 0.000000 -0.030959 10.87010 0.00000 7.00606 -0.061079 0.000000 -0.011959 7.94906 0.00000 2.27768 0.061079 0.000000 0.011959 9.35041 0.00000 7.34703 -0.008090 0.000000 0.058390 9.46875 0.00000 1.93670 0.008090 0.000000 -0.058390 4.18543 2.43214 6.79269 -0.008655 -0.010323 0.008555 14.63373 2.43214 2.49104 0.008655 -0.010323 -0.008555 24.49272 5.56716 2.39887 0.008655 0.010323 -0.008555 14.04442 5.56716 6.70052 -0.008655 0.010323 0.008555 3.03009 1.96851 5.79648 -0.018839 -0.017645 -0.016932 15.78907 1.96851 3.48726 0.018839 -0.017645 0.016932 25.64806 6.03079 3.39509 0.018839 0.017645 0.016932 12.88908 6.03079 5.70431 -0.018839 0.017645 -0.016932 21.12698 5.75958 1.09224 -0.029064 -0.009037 -0.029480 17.41016 5.75958 8.00715 0.029064 -0.009037 0.029480 7.55117 2.23972 8.09932 0.029064 0.009037 0.029480 11.26799 2.23972 1.18441 -0.029064 0.009037 -0.029480 20.40056 6.25557 2.36491 -0.012325 0.016826 -0.002857 18.13659 6.25557 6.73449 0.012325 0.016826 0.002857 8.27759 1.74373 6.82666 0.012325 -0.016826 0.002857 10.54156 1.74373 2.45708 -0.012325 -0.016826 -0.002857 20.34080 1.84825 5.62659 0.002614 0.011436 -0.031046 18.19635 1.84825 3.47281 -0.002614 0.011436 0.031046 8.33735 6.15105 3.56498 -0.002614 -0.011436 0.031046 10.48180 6.15105 5.71876 0.002614 -0.011436 -0.031046 19.40873 1.50411 6.83344 0.078361 0.038975 0.051106 19.12841 1.50411 2.26596 -0.078361 0.038975 -0.051106 9.26942 6.49519 2.35813 -0.078361 -0.038975 -0.051106 9.54974 6.49519 6.92561 0.078361 -0.038975 0.051106 3.69241 1.99624 3.08444 -0.005403 0.046038 -0.023075 15.12674 1.99624 6.19930 0.005403 0.046038 0.023075 24.98574 6.00306 6.10713 0.005403 -0.046038 0.023075 13.55141 6.00306 2.99227 -0.005403 -0.046038 -0.023075 22.45256 3.17013 2.52605 -0.059422 0.015556 -0.037685 16.08458 3.17013 6.57334 0.059422 0.015556 0.037685 6.22559 4.82917 6.66551 0.059422 -0.015556 0.037685 12.59357 4.82917 2.61822 -0.059422 -0.015556 -0.037685 13.12884 0.00000 7.64994 -0.029007 0.000000 -0.017663 5.69032 0.00000 1.63380 0.029007 0.000000 0.017663 12.11572 0.00000 8.89526 0.019729 0.000000 0.031638 6.70343 0.00000 0.38848 -0.019729 0.000000 -0.031638 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6719827626 eV energy without entropy= -688.6719827626 energy(sigma->0) = -688.67198276 d Force = 0.1625752E-02[ 0.458E-03, 0.279E-02] d Energy = 0.1230264E-02 0.395E-03 d Force =-0.2684137E+01[-0.268E+01,-0.269E+01] d Ewald =-0.3863020E+00-0.230E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3740889E-02 (-0.2275376E+00) number of electron 560.0000003 magnetization augmentation part 35.1480975 magnetization free energy = -0.676070186754E+03 energy without entropy= -0.676070186754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4195944E-02 (-0.4957362E-02) number of electron 560.0000003 magnetization augmentation part 35.1468489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0184 1.0184 free energy = -0.676074382698E+03 energy without entropy= -0.676074382698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2588781E-03 (-0.1259926E-03) number of electron 560.0000003 magnetization augmentation part 35.1442888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4053 1.0829 1.7277 free energy = -0.676074123820E+03 energy without entropy= -0.676074123820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3366651E-04 (-0.5487855E-04) number of electron 560.0000003 magnetization augmentation part 35.1439691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4348 2.2644 1.0200 1.0200 free energy = -0.676074090153E+03 energy without entropy= -0.676074090153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.2007408E-05 (-0.8661252E-05) number of electron 560.0000003 magnetization augmentation part 35.1439691 magnetization free energy = -0.676074092161E+03 energy without entropy= -0.676074092161E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3640 2 -35.3640 3 -35.0629 4 -35.0629 5 -34.8486 6 -34.8486 7 -34.8486 8 -34.8486 9 -38.8139 10 -39.3322 11 -38.8265 12 -38.8265 13 -38.7974 14 -38.7974 15 -38.7974 16 -38.7974 17 -94.9636 18 -94.9636 19 -94.9636 20 -94.9636 21 -94.7184 22 -94.7184 23 -94.7184 24 -94.7184 25 -93.7748 26 -93.7748 27 -93.4921 28 -93.4921 29 -93.1572 30 -93.1572 31 -93.1572 32 -93.1572 33 -74.2912 34 -74.2912 35 -74.2912 36 -74.2912 37 -74.4298 38 -74.4298 39 -74.4298 40 -74.4298 41 -74.4762 42 -74.4762 43 -74.4762 44 -74.4762 45 -74.6500 46 -74.6500 47 -74.6500 48 -74.6500 49 -74.4535 50 -74.4535 51 -74.4535 52 -74.4535 53 -74.3667 54 -74.3667 55 -74.3667 56 -74.3667 57 -74.5724 58 -74.5724 59 -74.5724 60 -74.5724 61 -74.0372 62 -74.0372 63 -74.0372 64 -74.0372 65 -75.4479 66 -75.4479 67 -74.6222 68 -74.6222 69 -75.0247 70 -75.0247 71 -75.0247 72 -75.0247 73 -74.6175 74 -74.6175 75 -74.6175 76 -74.6175 77 -75.0827 78 -75.0827 79 -75.0827 80 -75.0827 81 -74.9446 82 -74.9446 83 -74.9446 84 -74.9446 85 -74.8856 86 -74.8856 87 -38.8407 88 -38.8407 89 -39.2588 90 -39.2588 91 -37.7297 92 -37.7297 93 -38.7126 94 -38.7126 95 -38.1284 96 -38.1285 97 -38.1284 98 -38.1285 99 -38.6055 100 -38.6055 101 -38.6055 102 -38.6055 103 -38.0480 104 -38.0480 105 -38.0480 106 -38.0480 107 -38.2257 108 -38.2256 109 -38.2257 110 -38.2256 111 -38.7321 112 -38.7322 113 -38.7321 114 -38.7322 115 -38.7658 116 -38.7658 117 -38.7658 118 -38.7658 119 -38.4633 120 -38.4633 121 -38.4633 122 -38.4633 123 -38.2320 124 -38.2319 125 -38.2320 126 -38.2319 127 -38.3527 128 -38.3527 129 -38.5443 130 -38.5443 E-fermi : -0.0695 XC(G=0): -8.6500 alpha+bet : -7.8949 Fermi energy: -0.0695028213 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0867 2.00000 2 -28.0867 2.00000 3 -27.7989 2.00000 4 -27.7989 2.00000 5 -27.5836 2.00000 6 -27.5835 2.00000 7 -27.5770 2.00000 8 -27.5769 2.00000 9 -23.4483 2.00000 10 -23.4387 2.00000 11 -23.3833 2.00000 12 -23.3802 2.00000 13 -23.1424 2.00000 14 -23.1339 2.00000 15 -23.0741 2.00000 16 -23.0675 2.00000 17 -20.2232 2.00000 18 -20.2050 2.00000 19 -19.8235 2.00000 20 -19.7892 2.00000 21 -19.7854 2.00000 22 -19.7721 2.00000 23 -19.7551 2.00000 24 -19.7361 2.00000 25 -19.7307 2.00000 26 -19.7116 2.00000 27 -19.6533 2.00000 28 -19.6489 2.00000 29 -19.6276 2.00000 30 -19.6236 2.00000 31 -19.5462 2.00000 32 -19.5423 2.00000 33 -19.5031 2.00000 34 -19.4810 2.00000 35 -19.4808 2.00000 36 -19.4401 2.00000 37 -19.2772 2.00000 38 -19.2477 2.00000 39 -19.2022 2.00000 40 -19.1977 2.00000 41 -19.1783 2.00000 42 -19.1631 2.00000 43 -19.1480 2.00000 44 -19.1418 2.00000 45 -19.1393 2.00000 46 -19.1198 2.00000 47 -19.0674 2.00000 48 -19.0594 2.00000 49 -19.0277 2.00000 50 -19.0155 2.00000 51 -19.0004 2.00000 52 -18.9539 2.00000 53 -18.9296 2.00000 54 -18.9227 2.00000 55 -18.9182 2.00000 56 -18.8862 2.00000 57 -18.8716 2.00000 58 -18.8694 2.00000 59 -18.8419 2.00000 60 -18.8204 2.00000 61 -18.7784 2.00000 62 -18.7578 2.00000 63 -13.4552 2.00000 64 -13.4533 2.00000 65 -13.0491 2.00000 66 -13.0484 2.00000 67 -12.9285 2.00000 68 -12.9263 2.00000 69 -12.7983 2.00000 70 -12.7956 2.00000 71 -11.6097 2.00000 72 -11.6096 2.00000 73 -11.5840 2.00000 74 -11.5821 2.00000 75 -11.5582 2.00000 76 -11.5581 2.00000 77 -11.3394 2.00000 78 -11.3390 2.00000 79 -11.2973 2.00000 80 -11.2939 2.00000 81 -11.2842 2.00000 82 -11.2831 2.00000 83 -11.1701 2.00000 84 -11.1619 2.00000 85 -11.1325 2.00000 86 -11.1251 2.00000 87 -11.1013 2.00000 88 -11.0986 2.00000 89 -11.0808 2.00000 90 -11.0781 2.00000 91 -11.0771 2.00000 92 -11.0756 2.00000 93 -11.0621 2.00000 94 -11.0618 2.00000 95 -9.4629 2.00000 96 -9.2842 2.00000 97 -9.2507 2.00000 98 -9.1440 2.00000 99 -9.0675 2.00000 100 -8.8551 2.00000 101 -8.8418 2.00000 102 -8.6813 2.00000 103 -8.1516 2.00000 104 -8.0873 2.00000 105 -7.7612 2.00000 106 -7.7175 2.00000 107 -7.6704 2.00000 108 -7.6436 2.00000 109 -7.6382 2.00000 110 -7.6103 2.00000 111 -7.5838 2.00000 112 -7.5337 2.00000 113 -7.4878 2.00000 114 -7.4841 2.00000 115 -7.4737 2.00000 116 -7.4636 2.00000 117 -7.4382 2.00000 118 -7.4183 2.00000 119 -7.3682 2.00000 120 -7.3363 2.00000 121 -7.2122 2.00000 122 -7.2065 2.00000 123 -7.1090 2.00000 124 -7.0283 2.00000 125 -6.9886 2.00000 126 -6.9621 2.00000 127 -6.9381 2.00000 128 -6.8876 2.00000 129 -6.7942 2.00000 130 -6.7332 2.00000 131 -6.6281 2.00000 132 -6.6197 2.00000 133 -6.6036 2.00000 134 -6.5905 2.00000 135 -6.5237 2.00000 136 -6.4847 2.00000 137 -6.4102 2.00000 138 -6.3926 2.00000 139 -6.3458 2.00000 140 -6.2456 2.00000 141 -6.2307 2.00000 142 -6.1896 2.00000 143 -6.0982 2.00000 144 -6.0880 2.00000 145 -5.9761 2.00000 146 -5.9550 2.00000 147 -5.7621 2.00000 148 -5.7137 2.00000 149 -5.3446 2.00000 150 -5.3052 2.00000 151 -5.2279 2.00000 152 -5.1802 2.00000 153 -5.1207 2.00000 154 -5.1200 2.00000 155 -4.9478 2.00000 156 -4.8578 2.00000 157 -4.8437 2.00000 158 -4.6806 2.00000 159 -4.6640 2.00000 160 -4.6070 2.00000 161 -4.5416 2.00000 162 -4.4308 2.00000 163 -4.4140 2.00000 164 -4.3964 2.00000 165 -4.3008 2.00000 166 -4.2951 2.00000 167 -4.0974 2.00000 168 -4.0830 2.00000 169 -3.7709 2.00000 170 -3.6823 2.00000 171 -3.6595 2.00000 172 -3.6303 2.00000 173 -3.5571 2.00000 174 -3.5262 2.00000 175 -3.5172 2.00000 176 -3.4915 2.00000 177 -3.4686 2.00000 178 -3.4588 2.00000 179 -3.4075 2.00000 180 -3.3725 2.00000 181 -3.3551 2.00000 182 -3.3163 2.00000 183 -3.2882 2.00000 184 -3.2397 2.00000 185 -3.2322 2.00000 186 -3.2271 2.00000 187 -3.1828 2.00000 188 -3.1487 2.00000 189 -3.1061 2.00000 190 -3.0910 2.00000 191 -3.0303 2.00000 192 -3.0161 2.00000 193 -2.9585 2.00000 194 -2.9544 2.00000 195 -2.9372 2.00000 196 -2.8587 2.00000 197 -2.8481 2.00000 198 -2.8374 2.00000 199 -2.8053 2.00000 200 -2.7777 2.00000 201 -2.7414 2.00000 202 -2.6813 2.00000 203 -2.6098 2.00000 204 -2.5896 2.00000 205 -2.5841 2.00000 206 -2.5705 2.00000 207 -2.5276 2.00000 208 -2.5076 2.00000 209 -2.4246 2.00000 210 -2.3794 2.00000 211 -2.3586 2.00000 212 -2.2990 2.00000 213 -2.2969 2.00000 214 -2.2356 2.00000 215 -2.1473 2.00000 216 -2.1120 2.00000 217 -2.0634 2.00000 218 -2.0617 2.00000 219 -2.0052 2.00000 220 -1.9336 2.00000 221 -1.8855 2.00000 222 -1.8759 2.00000 223 -1.8215 2.00000 224 -1.7876 2.00000 225 -1.7819 2.00000 226 -1.7787 2.00000 227 -1.7554 2.00000 228 -1.7205 2.00000 229 -1.6811 2.00000 230 -1.6318 2.00000 231 -1.6295 2.00000 232 -1.5607 2.00000 233 -1.5476 2.00000 234 -1.5097 2.00000 235 -1.4895 2.00000 236 -1.4550 2.00000 237 -1.3499 2.00000 238 -1.3368 2.00000 239 -1.3275 2.00000 240 -1.3026 2.00000 241 -1.2399 2.00000 242 -1.2342 2.00000 243 -1.2261 2.00000 244 -1.2021 2.00000 245 -1.1982 2.00000 246 -1.1482 2.00000 247 -1.1361 2.00000 248 -1.1346 2.00000 249 -1.1092 2.00000 250 -1.0858 2.00000 251 -1.0782 2.00000 252 -0.9994 2.00000 253 -0.9961 2.00000 254 -0.9816 2.00000 255 -0.9809 2.00000 256 -0.9603 2.00000 257 -0.9441 2.00000 258 -0.9338 2.00000 259 -0.9077 2.00000 260 -0.8906 2.00000 261 -0.8810 2.00000 262 -0.8722 2.00000 263 -0.8576 2.00000 264 -0.8301 2.00000 265 -0.8269 2.00000 266 -0.8152 2.00000 267 -0.8150 2.00000 268 -0.7840 2.00000 269 -0.7670 2.00000 270 -0.7514 2.00000 271 -0.7188 2.00000 272 -0.6935 2.00000 273 -0.6909 2.00000 274 -0.6746 2.00000 275 -0.5884 2.00000 276 -0.5749 2.00000 277 -0.5650 2.00000 278 -0.5535 2.00000 279 -0.4286 2.00000 280 -0.4020 2.00000 281 4.6349 0.00000 282 5.7798 0.00000 283 5.9154 0.00000 284 6.3569 0.00000 285 6.5020 0.00000 286 6.5643 0.00000 287 6.5777 0.00000 288 6.7150 0.00000 289 6.7865 0.00000 290 6.8227 0.00000 291 7.0364 0.00000 292 7.0877 0.00000 293 7.1013 0.00000 294 7.1804 0.00000 295 7.2679 0.00000 296 7.2738 0.00000 297 7.3593 0.00000 298 7.4304 0.00000 299 7.4641 0.00000 300 7.5840 0.00000 301 7.6877 0.00000 302 7.6944 0.00000 303 7.7181 0.00000 304 7.7283 0.00000 305 7.8364 0.00000 306 7.8496 0.00000 307 7.8496 0.00000 308 7.8600 0.00000 309 7.8985 0.00000 310 7.9994 0.00000 311 8.0034 0.00000 312 8.0118 0.00000 313 8.0459 0.00000 314 8.1352 0.00000 315 8.1402 0.00000 316 8.1833 0.00000 317 8.1863 0.00000 318 8.2093 0.00000 319 8.2429 0.00000 320 8.2707 0.00000 321 8.2775 0.00000 322 8.2855 0.00000 323 8.3131 0.00000 324 8.3507 0.00000 325 8.4480 0.00000 326 8.4727 0.00000 327 8.5514 0.00000 328 8.5600 0.00000 329 8.5762 0.00000 330 8.6220 0.00000 331 8.6605 0.00000 332 8.6760 0.00000 333 8.6935 0.00000 334 8.6970 0.00000 335 8.7316 0.00000 336 8.7772 0.00000 337 8.7973 0.00000 338 8.8190 0.00000 339 8.8203 0.00000 340 8.8353 0.00000 341 8.8810 0.00000 342 8.8964 0.00000 343 8.9274 0.00000 344 9.0284 0.00000 345 9.0454 0.00000 346 9.0488 0.00000 347 9.0613 0.00000 348 9.0695 0.00000 349 9.1083 0.00000 350 9.1888 0.00000 351 9.2025 0.00000 352 9.2591 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0867 2.00000 2 -28.0867 2.00000 3 -27.7989 2.00000 4 -27.7989 2.00000 5 -27.5836 2.00000 6 -27.5836 2.00000 7 -27.5769 2.00000 8 -27.5769 2.00000 9 -23.4474 2.00000 10 -23.4396 2.00000 11 -23.3841 2.00000 12 -23.3794 2.00000 13 -23.1429 2.00000 14 -23.1334 2.00000 15 -23.0735 2.00000 16 -23.0680 2.00000 17 -20.2232 2.00000 18 -20.2050 2.00000 19 -19.8239 2.00000 20 -19.7902 2.00000 21 -19.7794 2.00000 22 -19.7765 2.00000 23 -19.7559 2.00000 24 -19.7331 2.00000 25 -19.7271 2.00000 26 -19.7171 2.00000 27 -19.6512 2.00000 28 -19.6510 2.00000 29 -19.6266 2.00000 30 -19.6262 2.00000 31 -19.5447 2.00000 32 -19.5437 2.00000 33 -19.5023 2.00000 34 -19.4823 2.00000 35 -19.4790 2.00000 36 -19.4405 2.00000 37 -19.2726 2.00000 38 -19.2516 2.00000 39 -19.2036 2.00000 40 -19.1966 2.00000 41 -19.1799 2.00000 42 -19.1633 2.00000 43 -19.1494 2.00000 44 -19.1462 2.00000 45 -19.1336 2.00000 46 -19.1180 2.00000 47 -19.0667 2.00000 48 -19.0627 2.00000 49 -19.0219 2.00000 50 -19.0119 2.00000 51 -19.0061 2.00000 52 -18.9555 2.00000 53 -18.9296 2.00000 54 -18.9213 2.00000 55 -18.9198 2.00000 56 -18.8859 2.00000 57 -18.8705 2.00000 58 -18.8701 2.00000 59 -18.8414 2.00000 60 -18.8207 2.00000 61 -18.7787 2.00000 62 -18.7577 2.00000 63 -13.4543 2.00000 64 -13.4541 2.00000 65 -13.0490 2.00000 66 -13.0484 2.00000 67 -12.9277 2.00000 68 -12.9272 2.00000 69 -12.7971 2.00000 70 -12.7966 2.00000 71 -11.6100 2.00000 72 -11.6096 2.00000 73 -11.5835 2.00000 74 -11.5827 2.00000 75 -11.5582 2.00000 76 -11.5581 2.00000 77 -11.3392 2.00000 78 -11.3392 2.00000 79 -11.2964 2.00000 80 -11.2954 2.00000 81 -11.2840 2.00000 82 -11.2833 2.00000 83 -11.1664 2.00000 84 -11.1661 2.00000 85 -11.1285 2.00000 86 -11.1285 2.00000 87 -11.0999 2.00000 88 -11.0999 2.00000 89 -11.0800 2.00000 90 -11.0795 2.00000 91 -11.0763 2.00000 92 -11.0761 2.00000 93 -11.0620 2.00000 94 -11.0620 2.00000 95 -9.4402 2.00000 96 -9.3457 2.00000 97 -9.2280 2.00000 98 -9.1189 2.00000 99 -9.0468 2.00000 100 -8.9117 2.00000 101 -8.8126 2.00000 102 -8.6870 2.00000 103 -8.1510 2.00000 104 -8.0882 2.00000 105 -7.7532 2.00000 106 -7.7352 2.00000 107 -7.6645 2.00000 108 -7.6397 2.00000 109 -7.6347 2.00000 110 -7.6274 2.00000 111 -7.5560 2.00000 112 -7.5440 2.00000 113 -7.4902 2.00000 114 -7.4895 2.00000 115 -7.4596 2.00000 116 -7.4588 2.00000 117 -7.4111 2.00000 118 -7.4004 2.00000 119 -7.3743 2.00000 120 -7.3700 2.00000 121 -7.1936 2.00000 122 -7.1443 2.00000 123 -7.1384 2.00000 124 -7.0898 2.00000 125 -7.0448 2.00000 126 -6.9924 2.00000 127 -6.9284 2.00000 128 -6.8866 2.00000 129 -6.7218 2.00000 130 -6.7024 2.00000 131 -6.6846 2.00000 132 -6.6319 2.00000 133 -6.5808 2.00000 134 -6.5367 2.00000 135 -6.5248 2.00000 136 -6.4866 2.00000 137 -6.4472 2.00000 138 -6.4107 2.00000 139 -6.3235 2.00000 140 -6.2682 2.00000 141 -6.2191 2.00000 142 -6.1907 2.00000 143 -6.0924 2.00000 144 -6.0902 2.00000 145 -5.9819 2.00000 146 -5.9468 2.00000 147 -5.7546 2.00000 148 -5.7221 2.00000 149 -5.3323 2.00000 150 -5.3156 2.00000 151 -5.2267 2.00000 152 -5.1649 2.00000 153 -5.1627 2.00000 154 -5.1109 2.00000 155 -4.9054 2.00000 156 -4.8939 2.00000 157 -4.7825 2.00000 158 -4.7429 2.00000 159 -4.6494 2.00000 160 -4.6217 2.00000 161 -4.4901 2.00000 162 -4.4491 2.00000 163 -4.4213 2.00000 164 -4.4063 2.00000 165 -4.3031 2.00000 166 -4.2998 2.00000 167 -4.1059 2.00000 168 -4.0764 2.00000 169 -3.7888 2.00000 170 -3.6925 2.00000 171 -3.6397 2.00000 172 -3.6074 2.00000 173 -3.5619 2.00000 174 -3.5423 2.00000 175 -3.5160 2.00000 176 -3.5101 2.00000 177 -3.4649 2.00000 178 -3.4581 2.00000 179 -3.4219 2.00000 180 -3.3915 2.00000 181 -3.3436 2.00000 182 -3.3210 2.00000 183 -3.2568 2.00000 184 -3.2563 2.00000 185 -3.2206 2.00000 186 -3.2029 2.00000 187 -3.1775 2.00000 188 -3.1381 2.00000 189 -3.1191 2.00000 190 -3.0988 2.00000 191 -3.0314 2.00000 192 -2.9895 2.00000 193 -2.9639 2.00000 194 -2.9382 2.00000 195 -2.9293 2.00000 196 -2.9112 2.00000 197 -2.8618 2.00000 198 -2.8552 2.00000 199 -2.8095 2.00000 200 -2.7544 2.00000 201 -2.7106 2.00000 202 -2.6834 2.00000 203 -2.6003 2.00000 204 -2.5887 2.00000 205 -2.5804 2.00000 206 -2.5696 2.00000 207 -2.5256 2.00000 208 -2.5116 2.00000 209 -2.4229 2.00000 210 -2.3945 2.00000 211 -2.3308 2.00000 212 -2.3267 2.00000 213 -2.2640 2.00000 214 -2.2540 2.00000 215 -2.1377 2.00000 216 -2.1021 2.00000 217 -2.0853 2.00000 218 -2.0434 2.00000 219 -2.0298 2.00000 220 -1.9552 2.00000 221 -1.9048 2.00000 222 -1.8920 2.00000 223 -1.8086 2.00000 224 -1.7946 2.00000 225 -1.7599 2.00000 226 -1.7407 2.00000 227 -1.7370 2.00000 228 -1.7113 2.00000 229 -1.7076 2.00000 230 -1.6474 2.00000 231 -1.6368 2.00000 232 -1.5474 2.00000 233 -1.5325 2.00000 234 -1.5241 2.00000 235 -1.4792 2.00000 236 -1.4605 2.00000 237 -1.3523 2.00000 238 -1.3221 2.00000 239 -1.3140 2.00000 240 -1.2957 2.00000 241 -1.2572 2.00000 242 -1.2409 2.00000 243 -1.2392 2.00000 244 -1.2101 2.00000 245 -1.1951 2.00000 246 -1.1500 2.00000 247 -1.1440 2.00000 248 -1.1277 2.00000 249 -1.0979 2.00000 250 -1.0842 2.00000 251 -1.0531 2.00000 252 -1.0394 2.00000 253 -1.0234 2.00000 254 -1.0057 2.00000 255 -0.9656 2.00000 256 -0.9492 2.00000 257 -0.9385 2.00000 258 -0.9321 2.00000 259 -0.9080 2.00000 260 -0.8950 2.00000 261 -0.8724 2.00000 262 -0.8645 2.00000 263 -0.8469 2.00000 264 -0.8329 2.00000 265 -0.8175 2.00000 266 -0.8027 2.00000 267 -0.7889 2.00000 268 -0.7884 2.00000 269 -0.7646 2.00000 270 -0.7614 2.00000 271 -0.7365 2.00000 272 -0.7293 2.00000 273 -0.6873 2.00000 274 -0.6710 2.00000 275 -0.6210 2.00000 276 -0.5678 2.00000 277 -0.5592 2.00000 278 -0.5115 2.00000 279 -0.4349 2.00000 280 -0.4198 2.00000 281 4.9551 0.00000 282 5.1967 0.00000 283 6.0709 0.00000 284 6.2170 0.00000 285 6.4684 0.00000 286 6.6086 0.00000 287 6.6317 0.00000 288 6.6772 0.00000 289 6.8572 0.00000 290 6.9123 0.00000 291 7.0836 0.00000 292 7.1024 0.00000 293 7.2224 0.00000 294 7.2716 0.00000 295 7.2859 0.00000 296 7.3342 0.00000 297 7.3657 0.00000 298 7.4716 0.00000 299 7.4820 0.00000 300 7.5423 0.00000 301 7.6415 0.00000 302 7.6814 0.00000 303 7.6989 0.00000 304 7.7341 0.00000 305 7.7464 0.00000 306 7.8007 0.00000 307 7.8599 0.00000 308 7.9051 0.00000 309 7.9405 0.00000 310 7.9531 0.00000 311 7.9830 0.00000 312 8.0055 0.00000 313 8.0107 0.00000 314 8.0871 0.00000 315 8.1014 0.00000 316 8.1599 0.00000 317 8.1744 0.00000 318 8.1758 0.00000 319 8.2315 0.00000 320 8.2556 0.00000 321 8.3101 0.00000 322 8.3132 0.00000 323 8.3982 0.00000 324 8.4021 0.00000 325 8.4045 0.00000 326 8.4539 0.00000 327 8.4857 0.00000 328 8.4922 0.00000 329 8.5609 0.00000 330 8.5727 0.00000 331 8.6035 0.00000 332 8.6379 0.00000 333 8.6714 0.00000 334 8.6734 0.00000 335 8.7398 0.00000 336 8.7550 0.00000 337 8.7705 0.00000 338 8.8226 0.00000 339 8.8674 0.00000 340 8.8974 0.00000 341 8.9393 0.00000 342 8.9568 0.00000 343 8.9931 0.00000 344 8.9971 0.00000 345 9.0043 0.00000 346 9.0134 0.00000 347 9.0925 0.00000 348 9.1539 0.00000 349 9.1848 0.00000 350 9.1901 0.00000 351 9.2004 0.00000 352 9.2207 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0867 2.00000 2 -28.0867 2.00000 3 -27.7989 2.00000 4 -27.7989 2.00000 5 -27.5836 2.00000 6 -27.5835 2.00000 7 -27.5770 2.00000 8 -27.5769 2.00000 9 -23.4466 2.00000 10 -23.4405 2.00000 11 -23.3851 2.00000 12 -23.3785 2.00000 13 -23.1434 2.00000 14 -23.1329 2.00000 15 -23.0731 2.00000 16 -23.0686 2.00000 17 -20.2233 2.00000 18 -20.2050 2.00000 19 -19.8233 2.00000 20 -19.7883 2.00000 21 -19.7785 2.00000 22 -19.7761 2.00000 23 -19.7575 2.00000 24 -19.7354 2.00000 25 -19.7330 2.00000 26 -19.7104 2.00000 27 -19.6514 2.00000 28 -19.6510 2.00000 29 -19.6311 2.00000 30 -19.6235 2.00000 31 -19.5459 2.00000 32 -19.5428 2.00000 33 -19.5016 2.00000 34 -19.4817 2.00000 35 -19.4799 2.00000 36 -19.4404 2.00000 37 -19.2675 2.00000 38 -19.2548 2.00000 39 -19.2106 2.00000 40 -19.1907 2.00000 41 -19.1829 2.00000 42 -19.1640 2.00000 43 -19.1489 2.00000 44 -19.1476 2.00000 45 -19.1293 2.00000 46 -19.1224 2.00000 47 -19.0664 2.00000 48 -19.0555 2.00000 49 -19.0178 2.00000 50 -19.0150 2.00000 51 -19.0124 2.00000 52 -18.9552 2.00000 53 -18.9301 2.00000 54 -18.9213 2.00000 55 -18.9194 2.00000 56 -18.8853 2.00000 57 -18.8710 2.00000 58 -18.8696 2.00000 59 -18.8411 2.00000 60 -18.8210 2.00000 61 -18.7791 2.00000 62 -18.7575 2.00000 63 -13.4549 2.00000 64 -13.4535 2.00000 65 -13.0497 2.00000 66 -13.0478 2.00000 67 -12.9281 2.00000 68 -12.9267 2.00000 69 -12.7986 2.00000 70 -12.7950 2.00000 71 -11.6102 2.00000 72 -11.6094 2.00000 73 -11.5832 2.00000 74 -11.5829 2.00000 75 -11.5583 2.00000 76 -11.5580 2.00000 77 -11.3393 2.00000 78 -11.3390 2.00000 79 -11.2965 2.00000 80 -11.2952 2.00000 81 -11.2841 2.00000 82 -11.2837 2.00000 83 -11.1704 2.00000 84 -11.1612 2.00000 85 -11.1319 2.00000 86 -11.1265 2.00000 87 -11.1016 2.00000 88 -11.0982 2.00000 89 -11.0813 2.00000 90 -11.0775 2.00000 91 -11.0766 2.00000 92 -11.0764 2.00000 93 -11.0621 2.00000 94 -11.0620 2.00000 95 -9.4654 2.00000 96 -9.2737 2.00000 97 -9.2360 2.00000 98 -9.1154 2.00000 99 -9.0904 2.00000 100 -8.8936 2.00000 101 -8.8840 2.00000 102 -8.6243 2.00000 103 -8.1504 2.00000 104 -8.0923 2.00000 105 -7.7455 2.00000 106 -7.7364 2.00000 107 -7.6933 2.00000 108 -7.6392 2.00000 109 -7.6384 2.00000 110 -7.6236 2.00000 111 -7.5699 2.00000 112 -7.5225 2.00000 113 -7.4764 2.00000 114 -7.4723 2.00000 115 -7.4664 2.00000 116 -7.4485 2.00000 117 -7.4425 2.00000 118 -7.3805 2.00000 119 -7.3672 2.00000 120 -7.3647 2.00000 121 -7.2126 2.00000 122 -7.1843 2.00000 123 -7.1523 2.00000 124 -7.0657 2.00000 125 -7.0161 2.00000 126 -6.9719 2.00000 127 -6.9397 2.00000 128 -6.8571 2.00000 129 -6.8171 2.00000 130 -6.7453 2.00000 131 -6.6083 2.00000 132 -6.5983 2.00000 133 -6.5830 2.00000 134 -6.5401 2.00000 135 -6.5012 2.00000 136 -6.4993 2.00000 137 -6.4528 2.00000 138 -6.4239 2.00000 139 -6.3443 2.00000 140 -6.2533 2.00000 141 -6.2198 2.00000 142 -6.1840 2.00000 143 -6.1006 2.00000 144 -6.0862 2.00000 145 -5.9899 2.00000 146 -5.9362 2.00000 147 -5.7471 2.00000 148 -5.7305 2.00000 149 -5.3607 2.00000 150 -5.2721 2.00000 151 -5.2276 2.00000 152 -5.1885 2.00000 153 -5.1518 2.00000 154 -5.1100 2.00000 155 -4.9318 2.00000 156 -4.8720 2.00000 157 -4.7763 2.00000 158 -4.7181 2.00000 159 -4.6787 2.00000 160 -4.6128 2.00000 161 -4.5042 2.00000 162 -4.4656 2.00000 163 -4.4160 2.00000 164 -4.3871 2.00000 165 -4.3084 2.00000 166 -4.3039 2.00000 167 -4.1071 2.00000 168 -4.0743 2.00000 169 -3.8038 2.00000 170 -3.6635 2.00000 171 -3.6613 2.00000 172 -3.6176 2.00000 173 -3.5498 2.00000 174 -3.5383 2.00000 175 -3.5193 2.00000 176 -3.5096 2.00000 177 -3.4746 2.00000 178 -3.4265 2.00000 179 -3.4198 2.00000 180 -3.4056 2.00000 181 -3.3709 2.00000 182 -3.2995 2.00000 183 -3.2656 2.00000 184 -3.2610 2.00000 185 -3.2127 2.00000 186 -3.2060 2.00000 187 -3.1597 2.00000 188 -3.1455 2.00000 189 -3.1369 2.00000 190 -3.0846 2.00000 191 -3.0254 2.00000 192 -3.0176 2.00000 193 -2.9658 2.00000 194 -2.9484 2.00000 195 -2.8990 2.00000 196 -2.8951 2.00000 197 -2.8835 2.00000 198 -2.8479 2.00000 199 -2.7661 2.00000 200 -2.7482 2.00000 201 -2.7224 2.00000 202 -2.6707 2.00000 203 -2.6047 2.00000 204 -2.5938 2.00000 205 -2.5920 2.00000 206 -2.5730 2.00000 207 -2.5474 2.00000 208 -2.4860 2.00000 209 -2.4174 2.00000 210 -2.4041 2.00000 211 -2.3769 2.00000 212 -2.2847 2.00000 213 -2.2635 2.00000 214 -2.2443 2.00000 215 -2.1594 2.00000 216 -2.0963 2.00000 217 -2.0752 2.00000 218 -2.0502 2.00000 219 -2.0266 2.00000 220 -1.9535 2.00000 221 -1.8805 2.00000 222 -1.8712 2.00000 223 -1.8185 2.00000 224 -1.7877 2.00000 225 -1.7872 2.00000 226 -1.7869 2.00000 227 -1.7473 2.00000 228 -1.7267 2.00000 229 -1.6740 2.00000 230 -1.6553 2.00000 231 -1.6223 2.00000 232 -1.5396 2.00000 233 -1.5338 2.00000 234 -1.5246 2.00000 235 -1.4902 2.00000 236 -1.4488 2.00000 237 -1.3482 2.00000 238 -1.3259 2.00000 239 -1.3137 2.00000 240 -1.2958 2.00000 241 -1.2940 2.00000 242 -1.2290 2.00000 243 -1.2246 2.00000 244 -1.2215 2.00000 245 -1.1969 2.00000 246 -1.1585 2.00000 247 -1.1449 2.00000 248 -1.1118 2.00000 249 -1.1051 2.00000 250 -1.0545 2.00000 251 -1.0459 2.00000 252 -1.0322 2.00000 253 -1.0055 2.00000 254 -0.9976 2.00000 255 -0.9793 2.00000 256 -0.9669 2.00000 257 -0.9650 2.00000 258 -0.9331 2.00000 259 -0.8966 2.00000 260 -0.8816 2.00000 261 -0.8796 2.00000 262 -0.8615 2.00000 263 -0.8580 2.00000 264 -0.8501 2.00000 265 -0.8269 2.00000 266 -0.8148 2.00000 267 -0.7923 2.00000 268 -0.7804 2.00000 269 -0.7582 2.00000 270 -0.7381 2.00000 271 -0.7352 2.00000 272 -0.7225 2.00000 273 -0.6983 2.00000 274 -0.6701 2.00000 275 -0.6159 2.00000 276 -0.5812 2.00000 277 -0.5562 2.00000 278 -0.5266 2.00000 279 -0.4257 2.00000 280 -0.4110 2.00000 281 5.1388 0.00000 282 5.3571 0.00000 283 5.4823 0.00000 284 6.0947 0.00000 285 6.4437 0.00000 286 6.6096 0.00000 287 6.7783 0.00000 288 6.8640 0.00000 289 6.9287 0.00000 290 6.9565 0.00000 291 7.0801 0.00000 292 7.1350 0.00000 293 7.2897 0.00000 294 7.3099 0.00000 295 7.3286 0.00000 296 7.3651 0.00000 297 7.3679 0.00000 298 7.4780 0.00000 299 7.4784 0.00000 300 7.4899 0.00000 301 7.5304 0.00000 302 7.6652 0.00000 303 7.7213 0.00000 304 7.7681 0.00000 305 7.8088 0.00000 306 7.8298 0.00000 307 7.8435 0.00000 308 7.8888 0.00000 309 7.9294 0.00000 310 7.9310 0.00000 311 7.9829 0.00000 312 7.9882 0.00000 313 8.0141 0.00000 314 8.0218 0.00000 315 8.1086 0.00000 316 8.1112 0.00000 317 8.1637 0.00000 318 8.2237 0.00000 319 8.2453 0.00000 320 8.2630 0.00000 321 8.2968 0.00000 322 8.2985 0.00000 323 8.3684 0.00000 324 8.4006 0.00000 325 8.4365 0.00000 326 8.4494 0.00000 327 8.4717 0.00000 328 8.5580 0.00000 329 8.5631 0.00000 330 8.5909 0.00000 331 8.6233 0.00000 332 8.6259 0.00000 333 8.6365 0.00000 334 8.6865 0.00000 335 8.7275 0.00000 336 8.7400 0.00000 337 8.8015 0.00000 338 8.8017 0.00000 339 8.8238 0.00000 340 8.8390 0.00000 341 8.8441 0.00000 342 8.8457 0.00000 343 8.9337 0.00000 344 8.9543 0.00000 345 8.9994 0.00000 346 9.0287 0.00000 347 9.0308 0.00000 348 9.1858 0.00000 349 9.2024 0.00000 350 9.2121 0.00000 351 9.2220 0.00000 352 9.2307 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0867 2.00000 2 -28.0867 2.00000 3 -27.7989 2.00000 4 -27.7989 2.00000 5 -27.5836 2.00000 6 -27.5835 2.00000 7 -27.5770 2.00000 8 -27.5769 2.00000 9 -23.4479 2.00000 10 -23.4384 2.00000 11 -23.3831 2.00000 12 -23.3801 2.00000 13 -23.1427 2.00000 14 -23.1342 2.00000 15 -23.0742 2.00000 16 -23.0676 2.00000 17 -20.2149 2.00000 18 -20.2138 2.00000 19 -19.8394 2.00000 20 -19.7931 2.00000 21 -19.7811 2.00000 22 -19.7625 2.00000 23 -19.7554 2.00000 24 -19.7291 2.00000 25 -19.7263 2.00000 26 -19.7096 2.00000 27 -19.6513 2.00000 28 -19.6468 2.00000 29 -19.6283 2.00000 30 -19.6268 2.00000 31 -19.5452 2.00000 32 -19.5417 2.00000 33 -19.5091 2.00000 34 -19.4952 2.00000 35 -19.4783 2.00000 36 -19.4264 2.00000 37 -19.2749 2.00000 38 -19.2464 2.00000 39 -19.2029 2.00000 40 -19.1977 2.00000 41 -19.1785 2.00000 42 -19.1623 2.00000 43 -19.1467 2.00000 44 -19.1436 2.00000 45 -19.1404 2.00000 46 -19.1040 2.00000 47 -19.0612 2.00000 48 -19.0592 2.00000 49 -19.0528 2.00000 50 -19.0095 2.00000 51 -19.0011 2.00000 52 -18.9550 2.00000 53 -18.9305 2.00000 54 -18.9218 2.00000 55 -18.9214 2.00000 56 -18.8872 2.00000 57 -18.8723 2.00000 58 -18.8717 2.00000 59 -18.8413 2.00000 60 -18.8195 2.00000 61 -18.7782 2.00000 62 -18.7576 2.00000 63 -13.4585 2.00000 64 -13.4575 2.00000 65 -13.0429 2.00000 66 -13.0419 2.00000 67 -12.9286 2.00000 68 -12.9258 2.00000 69 -12.7989 2.00000 70 -12.7943 2.00000 71 -11.6106 2.00000 72 -11.6098 2.00000 73 -11.5841 2.00000 74 -11.5826 2.00000 75 -11.5614 2.00000 76 -11.5608 2.00000 77 -11.3396 2.00000 78 -11.3393 2.00000 79 -11.2975 2.00000 80 -11.2939 2.00000 81 -11.2843 2.00000 82 -11.2829 2.00000 83 -11.1714 2.00000 84 -11.1627 2.00000 85 -11.1324 2.00000 86 -11.1249 2.00000 87 -11.1016 2.00000 88 -11.0983 2.00000 89 -11.0798 2.00000 90 -11.0782 2.00000 91 -11.0770 2.00000 92 -11.0766 2.00000 93 -11.0623 2.00000 94 -11.0609 2.00000 95 -9.3965 2.00000 96 -9.2133 2.00000 97 -9.2026 2.00000 98 -9.1907 2.00000 99 -9.0078 2.00000 100 -8.9511 2.00000 101 -8.9306 2.00000 102 -8.7446 2.00000 103 -8.1331 2.00000 104 -8.1096 2.00000 105 -7.8074 2.00000 106 -7.7326 2.00000 107 -7.6652 2.00000 108 -7.6632 2.00000 109 -7.6040 2.00000 110 -7.5884 2.00000 111 -7.5587 2.00000 112 -7.5496 2.00000 113 -7.5309 2.00000 114 -7.4972 2.00000 115 -7.4650 2.00000 116 -7.4580 2.00000 117 -7.4540 2.00000 118 -7.3919 2.00000 119 -7.3766 2.00000 120 -7.2897 2.00000 121 -7.2259 2.00000 122 -7.1777 2.00000 123 -7.1405 2.00000 124 -7.0973 2.00000 125 -7.0018 2.00000 126 -6.8966 2.00000 127 -6.8854 2.00000 128 -6.8850 2.00000 129 -6.7391 2.00000 130 -6.7063 2.00000 131 -6.6924 2.00000 132 -6.6333 2.00000 133 -6.5607 2.00000 134 -6.5524 2.00000 135 -6.5470 2.00000 136 -6.4846 2.00000 137 -6.3642 2.00000 138 -6.3376 2.00000 139 -6.3339 2.00000 140 -6.2847 2.00000 141 -6.2823 2.00000 142 -6.1706 2.00000 143 -6.1458 2.00000 144 -6.1317 2.00000 145 -5.9609 2.00000 146 -5.9588 2.00000 147 -5.7531 2.00000 148 -5.7072 2.00000 149 -5.3513 2.00000 150 -5.2797 2.00000 151 -5.2262 2.00000 152 -5.1697 2.00000 153 -5.1176 2.00000 154 -5.0965 2.00000 155 -4.9745 2.00000 156 -4.8760 2.00000 157 -4.8197 2.00000 158 -4.6900 2.00000 159 -4.6151 2.00000 160 -4.6072 2.00000 161 -4.5496 2.00000 162 -4.4583 2.00000 163 -4.4297 2.00000 164 -4.3806 2.00000 165 -4.2892 2.00000 166 -4.2475 2.00000 167 -4.1819 2.00000 168 -4.1575 2.00000 169 -3.7667 2.00000 170 -3.7490 2.00000 171 -3.7048 2.00000 172 -3.5989 2.00000 173 -3.5637 2.00000 174 -3.5508 2.00000 175 -3.4738 2.00000 176 -3.4350 2.00000 177 -3.4286 2.00000 178 -3.4074 2.00000 179 -3.3828 2.00000 180 -3.3742 2.00000 181 -3.3031 2.00000 182 -3.2781 2.00000 183 -3.2394 2.00000 184 -3.2136 2.00000 185 -3.1963 2.00000 186 -3.1766 2.00000 187 -3.1535 2.00000 188 -3.1273 2.00000 189 -3.0912 2.00000 190 -3.0817 2.00000 191 -3.0816 2.00000 192 -3.0299 2.00000 193 -2.9831 2.00000 194 -2.9540 2.00000 195 -2.9531 2.00000 196 -2.8683 2.00000 197 -2.8580 2.00000 198 -2.8555 2.00000 199 -2.8248 2.00000 200 -2.8112 2.00000 201 -2.7400 2.00000 202 -2.6701 2.00000 203 -2.6611 2.00000 204 -2.6415 2.00000 205 -2.6412 2.00000 206 -2.6040 2.00000 207 -2.5674 2.00000 208 -2.5500 2.00000 209 -2.4003 2.00000 210 -2.3825 2.00000 211 -2.3221 2.00000 212 -2.2892 2.00000 213 -2.2614 2.00000 214 -2.2553 2.00000 215 -2.2119 2.00000 216 -2.1251 2.00000 217 -2.1214 2.00000 218 -2.0171 2.00000 219 -1.9561 2.00000 220 -1.9013 2.00000 221 -1.8957 2.00000 222 -1.8170 2.00000 223 -1.8118 2.00000 224 -1.7881 2.00000 225 -1.7719 2.00000 226 -1.7651 2.00000 227 -1.7119 2.00000 228 -1.6577 2.00000 229 -1.6536 2.00000 230 -1.6401 2.00000 231 -1.6250 2.00000 232 -1.6106 2.00000 233 -1.5569 2.00000 234 -1.5532 2.00000 235 -1.5087 2.00000 236 -1.4750 2.00000 237 -1.3480 2.00000 238 -1.3283 2.00000 239 -1.3071 2.00000 240 -1.2805 2.00000 241 -1.2537 2.00000 242 -1.2461 2.00000 243 -1.2150 2.00000 244 -1.2115 2.00000 245 -1.1917 2.00000 246 -1.1573 2.00000 247 -1.1200 2.00000 248 -1.1101 2.00000 249 -1.1004 2.00000 250 -1.0988 2.00000 251 -1.0777 2.00000 252 -1.0187 2.00000 253 -0.9888 2.00000 254 -0.9836 2.00000 255 -0.9723 2.00000 256 -0.9669 2.00000 257 -0.9463 2.00000 258 -0.9265 2.00000 259 -0.9218 2.00000 260 -0.9123 2.00000 261 -0.9032 2.00000 262 -0.8761 2.00000 263 -0.8697 2.00000 264 -0.8441 2.00000 265 -0.8428 2.00000 266 -0.8194 2.00000 267 -0.8065 2.00000 268 -0.7969 2.00000 269 -0.7877 2.00000 270 -0.7813 2.00000 271 -0.7776 2.00000 272 -0.6935 2.00000 273 -0.6826 2.00000 274 -0.6614 2.00000 275 -0.5901 2.00000 276 -0.5684 2.00000 277 -0.5660 2.00000 278 -0.5510 2.00000 279 -0.4324 2.00000 280 -0.3946 2.00000 281 5.1922 0.00000 282 5.4401 0.00000 283 6.1535 0.00000 284 6.2044 0.00000 285 6.2267 0.00000 286 6.4285 0.00000 287 6.7696 0.00000 288 6.7937 0.00000 289 6.8480 0.00000 290 6.8719 0.00000 291 6.9283 0.00000 292 7.0417 0.00000 293 7.0742 0.00000 294 7.1303 0.00000 295 7.1556 0.00000 296 7.2701 0.00000 297 7.3675 0.00000 298 7.3775 0.00000 299 7.4025 0.00000 300 7.5956 0.00000 301 7.6272 0.00000 302 7.6413 0.00000 303 7.6962 0.00000 304 7.7171 0.00000 305 7.7304 0.00000 306 7.7684 0.00000 307 7.7964 0.00000 308 7.8330 0.00000 309 7.9727 0.00000 310 7.9816 0.00000 311 7.9941 0.00000 312 8.0205 0.00000 313 8.0613 0.00000 314 8.0684 0.00000 315 8.1026 0.00000 316 8.1517 0.00000 317 8.2122 0.00000 318 8.2256 0.00000 319 8.2524 0.00000 320 8.2703 0.00000 321 8.3046 0.00000 322 8.3456 0.00000 323 8.4037 0.00000 324 8.4485 0.00000 325 8.4781 0.00000 326 8.4945 0.00000 327 8.5727 0.00000 328 8.5941 0.00000 329 8.5974 0.00000 330 8.6507 0.00000 331 8.6872 0.00000 332 8.7384 0.00000 333 8.7548 0.00000 334 8.7868 0.00000 335 8.8310 0.00000 336 8.8322 0.00000 337 8.8576 0.00000 338 8.8707 0.00000 339 8.8890 0.00000 340 8.8987 0.00000 341 8.8990 0.00000 342 8.9140 0.00000 343 8.9416 0.00000 344 8.9737 0.00000 345 8.9925 0.00000 346 9.0804 0.00000 347 9.0891 0.00000 348 9.0984 0.00000 349 9.1245 0.00000 350 9.1532 0.00000 351 9.1778 0.00000 352 9.2250 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0867 2.00000 2 -28.0867 2.00000 3 -27.7989 2.00000 4 -27.7989 2.00000 5 -27.5836 2.00000 6 -27.5836 2.00000 7 -27.5770 2.00000 8 -27.5770 2.00000 9 -23.4471 2.00000 10 -23.4393 2.00000 11 -23.3841 2.00000 12 -23.3792 2.00000 13 -23.1432 2.00000 14 -23.1337 2.00000 15 -23.0737 2.00000 16 -23.0681 2.00000 17 -20.2150 2.00000 18 -20.2140 2.00000 19 -19.8410 2.00000 20 -19.7860 2.00000 21 -19.7773 2.00000 22 -19.7710 2.00000 23 -19.7586 2.00000 24 -19.7291 2.00000 25 -19.7226 2.00000 26 -19.7109 2.00000 27 -19.6493 2.00000 28 -19.6493 2.00000 29 -19.6287 2.00000 30 -19.6278 2.00000 31 -19.5443 2.00000 32 -19.5435 2.00000 33 -19.5085 2.00000 34 -19.4945 2.00000 35 -19.4782 2.00000 36 -19.4271 2.00000 37 -19.2699 2.00000 38 -19.2515 2.00000 39 -19.2037 2.00000 40 -19.1966 2.00000 41 -19.1800 2.00000 42 -19.1625 2.00000 43 -19.1468 2.00000 44 -19.1468 2.00000 45 -19.1356 2.00000 46 -19.1071 2.00000 47 -19.0624 2.00000 48 -19.0552 2.00000 49 -19.0355 2.00000 50 -19.0330 2.00000 51 -18.9963 2.00000 52 -18.9539 2.00000 53 -18.9306 2.00000 54 -18.9225 2.00000 55 -18.9211 2.00000 56 -18.8871 2.00000 57 -18.8718 2.00000 58 -18.8717 2.00000 59 -18.8411 2.00000 60 -18.8202 2.00000 61 -18.7785 2.00000 62 -18.7575 2.00000 63 -13.4580 2.00000 64 -13.4579 2.00000 65 -13.0426 2.00000 66 -13.0422 2.00000 67 -12.9274 2.00000 68 -12.9270 2.00000 69 -12.7965 2.00000 70 -12.7964 2.00000 71 -11.6105 2.00000 72 -11.6101 2.00000 73 -11.5837 2.00000 74 -11.5830 2.00000 75 -11.5612 2.00000 76 -11.5610 2.00000 77 -11.3395 2.00000 78 -11.3395 2.00000 79 -11.2965 2.00000 80 -11.2955 2.00000 81 -11.2840 2.00000 82 -11.2832 2.00000 83 -11.1675 2.00000 84 -11.1672 2.00000 85 -11.1284 2.00000 86 -11.1284 2.00000 87 -11.0999 2.00000 88 -11.0998 2.00000 89 -11.0793 2.00000 90 -11.0789 2.00000 91 -11.0770 2.00000 92 -11.0768 2.00000 93 -11.0616 2.00000 94 -11.0615 2.00000 95 -9.3981 2.00000 96 -9.2014 2.00000 97 -9.2009 2.00000 98 -9.1909 2.00000 99 -9.0133 2.00000 100 -8.9598 2.00000 101 -8.9341 2.00000 102 -8.7381 2.00000 103 -8.1328 2.00000 104 -8.1100 2.00000 105 -7.8142 2.00000 106 -7.7140 2.00000 107 -7.6767 2.00000 108 -7.6500 2.00000 109 -7.6085 2.00000 110 -7.6058 2.00000 111 -7.5817 2.00000 112 -7.5564 2.00000 113 -7.5128 2.00000 114 -7.5035 2.00000 115 -7.4690 2.00000 116 -7.4363 2.00000 117 -7.4348 2.00000 118 -7.4040 2.00000 119 -7.3538 2.00000 120 -7.2926 2.00000 121 -7.2198 2.00000 122 -7.1782 2.00000 123 -7.1562 2.00000 124 -7.1076 2.00000 125 -7.0126 2.00000 126 -6.8940 2.00000 127 -6.8896 2.00000 128 -6.8711 2.00000 129 -6.7386 2.00000 130 -6.7088 2.00000 131 -6.6986 2.00000 132 -6.6410 2.00000 133 -6.5607 2.00000 134 -6.5416 2.00000 135 -6.5301 2.00000 136 -6.5154 2.00000 137 -6.3507 2.00000 138 -6.3453 2.00000 139 -6.3065 2.00000 140 -6.2997 2.00000 141 -6.2768 2.00000 142 -6.1578 2.00000 143 -6.1545 2.00000 144 -6.1440 2.00000 145 -5.9713 2.00000 146 -5.9451 2.00000 147 -5.7439 2.00000 148 -5.7188 2.00000 149 -5.3251 2.00000 150 -5.2925 2.00000 151 -5.2244 2.00000 152 -5.1669 2.00000 153 -5.1252 2.00000 154 -5.1176 2.00000 155 -4.9299 2.00000 156 -4.9294 2.00000 157 -4.7691 2.00000 158 -4.7299 2.00000 159 -4.6218 2.00000 160 -4.6096 2.00000 161 -4.4986 2.00000 162 -4.4649 2.00000 163 -4.4310 2.00000 164 -4.4110 2.00000 165 -4.2847 2.00000 166 -4.2567 2.00000 167 -4.1938 2.00000 168 -4.1506 2.00000 169 -3.7663 2.00000 170 -3.7530 2.00000 171 -3.6934 2.00000 172 -3.5941 2.00000 173 -3.5763 2.00000 174 -3.5408 2.00000 175 -3.4886 2.00000 176 -3.4332 2.00000 177 -3.4167 2.00000 178 -3.4121 2.00000 179 -3.3840 2.00000 180 -3.3727 2.00000 181 -3.3275 2.00000 182 -3.2519 2.00000 183 -3.2314 2.00000 184 -3.2041 2.00000 185 -3.1884 2.00000 186 -3.1828 2.00000 187 -3.1474 2.00000 188 -3.1432 2.00000 189 -3.1197 2.00000 190 -3.0748 2.00000 191 -3.0567 2.00000 192 -3.0440 2.00000 193 -2.9724 2.00000 194 -2.9255 2.00000 195 -2.9212 2.00000 196 -2.8961 2.00000 197 -2.8510 2.00000 198 -2.8371 2.00000 199 -2.8154 2.00000 200 -2.8117 2.00000 201 -2.7514 2.00000 202 -2.7376 2.00000 203 -2.6532 2.00000 204 -2.6521 2.00000 205 -2.6220 2.00000 206 -2.6034 2.00000 207 -2.5748 2.00000 208 -2.5555 2.00000 209 -2.3855 2.00000 210 -2.3608 2.00000 211 -2.3175 2.00000 212 -2.3141 2.00000 213 -2.2565 2.00000 214 -2.2355 2.00000 215 -2.2318 2.00000 216 -2.1260 2.00000 217 -2.1103 2.00000 218 -2.0338 2.00000 219 -1.9692 2.00000 220 -1.9180 2.00000 221 -1.8766 2.00000 222 -1.8195 2.00000 223 -1.8018 2.00000 224 -1.7954 2.00000 225 -1.7852 2.00000 226 -1.7785 2.00000 227 -1.7195 2.00000 228 -1.6684 2.00000 229 -1.6435 2.00000 230 -1.6313 2.00000 231 -1.6194 2.00000 232 -1.6050 2.00000 233 -1.5750 2.00000 234 -1.5339 2.00000 235 -1.4840 2.00000 236 -1.4712 2.00000 237 -1.3499 2.00000 238 -1.3134 2.00000 239 -1.3032 2.00000 240 -1.2893 2.00000 241 -1.2885 2.00000 242 -1.2401 2.00000 243 -1.2261 2.00000 244 -1.2012 2.00000 245 -1.2005 2.00000 246 -1.1509 2.00000 247 -1.1345 2.00000 248 -1.1215 2.00000 249 -1.1057 2.00000 250 -1.0688 2.00000 251 -1.0620 2.00000 252 -1.0333 2.00000 253 -1.0184 2.00000 254 -0.9857 2.00000 255 -0.9729 2.00000 256 -0.9614 2.00000 257 -0.9513 2.00000 258 -0.9205 2.00000 259 -0.8996 2.00000 260 -0.8956 2.00000 261 -0.8718 2.00000 262 -0.8652 2.00000 263 -0.8556 2.00000 264 -0.8425 2.00000 265 -0.8324 2.00000 266 -0.8275 2.00000 267 -0.8158 2.00000 268 -0.8046 2.00000 269 -0.8038 2.00000 270 -0.7964 2.00000 271 -0.7534 2.00000 272 -0.7348 2.00000 273 -0.6768 2.00000 274 -0.6648 2.00000 275 -0.6238 2.00000 276 -0.5718 2.00000 277 -0.5590 2.00000 278 -0.5063 2.00000 279 -0.4306 2.00000 280 -0.4178 2.00000 281 5.3429 0.00000 282 5.7195 0.00000 283 5.7608 0.00000 284 5.8106 0.00000 285 6.3568 0.00000 286 6.4814 0.00000 287 6.6249 0.00000 288 6.7133 0.00000 289 6.8684 0.00000 290 6.8964 0.00000 291 7.0737 0.00000 292 7.1088 0.00000 293 7.1407 0.00000 294 7.1781 0.00000 295 7.2055 0.00000 296 7.3278 0.00000 297 7.3740 0.00000 298 7.4287 0.00000 299 7.5093 0.00000 300 7.5373 0.00000 301 7.5421 0.00000 302 7.6357 0.00000 303 7.6358 0.00000 304 7.7507 0.00000 305 7.7917 0.00000 306 7.8122 0.00000 307 7.8875 0.00000 308 7.9078 0.00000 309 7.9266 0.00000 310 7.9477 0.00000 311 7.9531 0.00000 312 8.0244 0.00000 313 8.0421 0.00000 314 8.0827 0.00000 315 8.1036 0.00000 316 8.1493 0.00000 317 8.1668 0.00000 318 8.1783 0.00000 319 8.2045 0.00000 320 8.2706 0.00000 321 8.3490 0.00000 322 8.3934 0.00000 323 8.4251 0.00000 324 8.4567 0.00000 325 8.4693 0.00000 326 8.4801 0.00000 327 8.4918 0.00000 328 8.5458 0.00000 329 8.5863 0.00000 330 8.6152 0.00000 331 8.6297 0.00000 332 8.6619 0.00000 333 8.6647 0.00000 334 8.7453 0.00000 335 8.7888 0.00000 336 8.7921 0.00000 337 8.8173 0.00000 338 8.8309 0.00000 339 8.8619 0.00000 340 8.8742 0.00000 341 8.9240 0.00000 342 8.9724 0.00000 343 9.0274 0.00000 344 9.0390 0.00000 345 9.0790 0.00000 346 9.0938 0.00000 347 9.1011 0.00000 348 9.1426 0.00000 349 9.1544 0.00000 350 9.2099 0.00000 351 9.2323 0.00000 352 9.2535 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0867 2.00000 2 -28.0867 2.00000 3 -27.7989 2.00000 4 -27.7989 2.00000 5 -27.5836 2.00000 6 -27.5835 2.00000 7 -27.5770 2.00000 8 -27.5769 2.00000 9 -23.4463 2.00000 10 -23.4402 2.00000 11 -23.3850 2.00000 12 -23.3784 2.00000 13 -23.1437 2.00000 14 -23.1332 2.00000 15 -23.0732 2.00000 16 -23.0687 2.00000 17 -20.2151 2.00000 18 -20.2140 2.00000 19 -19.8413 2.00000 20 -19.7804 2.00000 21 -19.7705 2.00000 22 -19.7704 2.00000 23 -19.7702 2.00000 24 -19.7308 2.00000 25 -19.7282 2.00000 26 -19.7037 2.00000 27 -19.6508 2.00000 28 -19.6483 2.00000 29 -19.6310 2.00000 30 -19.6265 2.00000 31 -19.5470 2.00000 32 -19.5416 2.00000 33 -19.5074 2.00000 34 -19.4944 2.00000 35 -19.4782 2.00000 36 -19.4277 2.00000 37 -19.2638 2.00000 38 -19.2552 2.00000 39 -19.2113 2.00000 40 -19.1905 2.00000 41 -19.1821 2.00000 42 -19.1628 2.00000 43 -19.1496 2.00000 44 -19.1454 2.00000 45 -19.1318 2.00000 46 -19.1106 2.00000 47 -19.0645 2.00000 48 -19.0473 2.00000 49 -19.0444 2.00000 50 -19.0187 2.00000 51 -19.0033 2.00000 52 -18.9555 2.00000 53 -18.9308 2.00000 54 -18.9231 2.00000 55 -18.9215 2.00000 56 -18.8869 2.00000 57 -18.8714 2.00000 58 -18.8711 2.00000 59 -18.8402 2.00000 60 -18.8209 2.00000 61 -18.7788 2.00000 62 -18.7574 2.00000 63 -13.4584 2.00000 64 -13.4575 2.00000 65 -13.0425 2.00000 66 -13.0424 2.00000 67 -12.9281 2.00000 68 -12.9262 2.00000 69 -12.7988 2.00000 70 -12.7941 2.00000 71 -11.6104 2.00000 72 -11.6103 2.00000 73 -11.5849 2.00000 74 -11.5818 2.00000 75 -11.5612 2.00000 76 -11.5609 2.00000 77 -11.3397 2.00000 78 -11.3393 2.00000 79 -11.2967 2.00000 80 -11.2951 2.00000 81 -11.2839 2.00000 82 -11.2838 2.00000 83 -11.1719 2.00000 84 -11.1619 2.00000 85 -11.1318 2.00000 86 -11.1262 2.00000 87 -11.1021 2.00000 88 -11.0978 2.00000 89 -11.0801 2.00000 90 -11.0778 2.00000 91 -11.0777 2.00000 92 -11.0762 2.00000 93 -11.0623 2.00000 94 -11.0609 2.00000 95 -9.3992 2.00000 96 -9.1973 2.00000 97 -9.1951 2.00000 98 -9.1856 2.00000 99 -9.0270 2.00000 100 -8.9571 2.00000 101 -8.9422 2.00000 102 -8.7322 2.00000 103 -8.1334 2.00000 104 -8.1107 2.00000 105 -7.8197 2.00000 106 -7.6882 2.00000 107 -7.6842 2.00000 108 -7.6442 2.00000 109 -7.6266 2.00000 110 -7.6116 2.00000 111 -7.5815 2.00000 112 -7.5644 2.00000 113 -7.5084 2.00000 114 -7.4910 2.00000 115 -7.4798 2.00000 116 -7.4353 2.00000 117 -7.4217 2.00000 118 -7.4178 2.00000 119 -7.3224 2.00000 120 -7.3013 2.00000 121 -7.2145 2.00000 122 -7.1786 2.00000 123 -7.1713 2.00000 124 -7.1260 2.00000 125 -7.0030 2.00000 126 -6.8879 2.00000 127 -6.8763 2.00000 128 -6.8667 2.00000 129 -6.7551 2.00000 130 -6.7158 2.00000 131 -6.7067 2.00000 132 -6.6027 2.00000 133 -6.5983 2.00000 134 -6.5814 2.00000 135 -6.5254 2.00000 136 -6.4811 2.00000 137 -6.3448 2.00000 138 -6.3331 2.00000 139 -6.3138 2.00000 140 -6.2964 2.00000 141 -6.2696 2.00000 142 -6.1839 2.00000 143 -6.1479 2.00000 144 -6.1328 2.00000 145 -5.9853 2.00000 146 -5.9285 2.00000 147 -5.7369 2.00000 148 -5.7314 2.00000 149 -5.3354 2.00000 150 -5.2452 2.00000 151 -5.2207 2.00000 152 -5.1712 2.00000 153 -5.1638 2.00000 154 -5.1049 2.00000 155 -4.9576 2.00000 156 -4.9182 2.00000 157 -4.7894 2.00000 158 -4.6764 2.00000 159 -4.6741 2.00000 160 -4.5802 2.00000 161 -4.4764 2.00000 162 -4.4675 2.00000 163 -4.4656 2.00000 164 -4.4070 2.00000 165 -4.2780 2.00000 166 -4.2634 2.00000 167 -4.1957 2.00000 168 -4.1563 2.00000 169 -3.7641 2.00000 170 -3.7493 2.00000 171 -3.7068 2.00000 172 -3.6144 2.00000 173 -3.5611 2.00000 174 -3.5130 2.00000 175 -3.4888 2.00000 176 -3.4252 2.00000 177 -3.4119 2.00000 178 -3.4023 2.00000 179 -3.3846 2.00000 180 -3.3770 2.00000 181 -3.2871 2.00000 182 -3.2848 2.00000 183 -3.2562 2.00000 184 -3.2182 2.00000 185 -3.2159 2.00000 186 -3.1526 2.00000 187 -3.1151 2.00000 188 -3.1068 2.00000 189 -3.0954 2.00000 190 -3.0939 2.00000 191 -3.0707 2.00000 192 -3.0441 2.00000 193 -3.0131 2.00000 194 -2.9579 2.00000 195 -2.9441 2.00000 196 -2.8626 2.00000 197 -2.8612 2.00000 198 -2.8284 2.00000 199 -2.8132 2.00000 200 -2.7995 2.00000 201 -2.7316 2.00000 202 -2.7179 2.00000 203 -2.6651 2.00000 204 -2.6593 2.00000 205 -2.6346 2.00000 206 -2.5781 2.00000 207 -2.5768 2.00000 208 -2.5516 2.00000 209 -2.4250 2.00000 210 -2.3461 2.00000 211 -2.3372 2.00000 212 -2.2891 2.00000 213 -2.2605 2.00000 214 -2.2437 2.00000 215 -2.2149 2.00000 216 -2.1280 2.00000 217 -2.1045 2.00000 218 -2.0469 2.00000 219 -1.9601 2.00000 220 -1.9206 2.00000 221 -1.8972 2.00000 222 -1.8207 2.00000 223 -1.8095 2.00000 224 -1.7966 2.00000 225 -1.7908 2.00000 226 -1.7721 2.00000 227 -1.7112 2.00000 228 -1.6762 2.00000 229 -1.6557 2.00000 230 -1.6203 2.00000 231 -1.6132 2.00000 232 -1.6025 2.00000 233 -1.5749 2.00000 234 -1.5353 2.00000 235 -1.4934 2.00000 236 -1.4465 2.00000 237 -1.3522 2.00000 238 -1.3246 2.00000 239 -1.3107 2.00000 240 -1.2925 2.00000 241 -1.2762 2.00000 242 -1.2609 2.00000 243 -1.2515 2.00000 244 -1.1910 2.00000 245 -1.1827 2.00000 246 -1.1650 2.00000 247 -1.1376 2.00000 248 -1.1254 2.00000 249 -1.1010 2.00000 250 -1.0743 2.00000 251 -1.0374 2.00000 252 -1.0238 2.00000 253 -0.9877 2.00000 254 -0.9812 2.00000 255 -0.9698 2.00000 256 -0.9640 2.00000 257 -0.9313 2.00000 258 -0.9275 2.00000 259 -0.9034 2.00000 260 -0.9009 2.00000 261 -0.8882 2.00000 262 -0.8810 2.00000 263 -0.8567 2.00000 264 -0.8544 2.00000 265 -0.8470 2.00000 266 -0.8115 2.00000 267 -0.8114 2.00000 268 -0.8014 2.00000 269 -0.8012 2.00000 270 -0.7747 2.00000 271 -0.7662 2.00000 272 -0.7234 2.00000 273 -0.6901 2.00000 274 -0.6632 2.00000 275 -0.6273 2.00000 276 -0.5859 2.00000 277 -0.5526 2.00000 278 -0.5204 2.00000 279 -0.4156 2.00000 280 -0.4154 2.00000 281 5.4356 0.00000 282 5.6859 0.00000 283 5.8912 0.00000 284 5.9746 0.00000 285 6.0140 0.00000 286 6.2245 0.00000 287 6.5205 0.00000 288 6.6947 0.00000 289 6.8843 0.00000 290 6.9218 0.00000 291 7.1093 0.00000 292 7.1314 0.00000 293 7.1929 0.00000 294 7.3235 0.00000 295 7.3434 0.00000 296 7.3529 0.00000 297 7.3744 0.00000 298 7.4299 0.00000 299 7.4513 0.00000 300 7.5402 0.00000 301 7.5651 0.00000 302 7.7463 0.00000 303 7.7497 0.00000 304 7.7672 0.00000 305 7.7903 0.00000 306 7.8217 0.00000 307 7.8271 0.00000 308 7.8844 0.00000 309 7.8914 0.00000 310 7.9541 0.00000 311 8.0151 0.00000 312 8.0514 0.00000 313 8.0776 0.00000 314 8.0817 0.00000 315 8.1115 0.00000 316 8.1178 0.00000 317 8.1671 0.00000 318 8.2291 0.00000 319 8.2407 0.00000 320 8.2604 0.00000 321 8.2692 0.00000 322 8.2771 0.00000 323 8.3388 0.00000 324 8.3416 0.00000 325 8.4324 0.00000 326 8.4765 0.00000 327 8.5244 0.00000 328 8.5808 0.00000 329 8.5812 0.00000 330 8.5839 0.00000 331 8.6355 0.00000 332 8.6628 0.00000 333 8.6663 0.00000 334 8.7170 0.00000 335 8.7517 0.00000 336 8.7659 0.00000 337 8.8028 0.00000 338 8.8419 0.00000 339 8.8787 0.00000 340 8.8902 0.00000 341 8.8975 0.00000 342 8.9200 0.00000 343 8.9801 0.00000 344 9.0459 0.00000 345 9.0699 0.00000 346 9.0740 0.00000 347 9.1777 0.00000 348 9.1830 0.00000 349 9.2191 0.00000 350 9.2229 0.00000 351 9.2743 0.00000 352 9.2799 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.129 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.129 -2.146 -0.000 -0.001 -0.003 -0.000 -0.001 -0.002 -0.000 -0.000 -16.751 0.000 -0.000 -16.505 0.000 -0.000 -0.000 -0.001 0.000 -16.755 0.001 0.000 -16.508 0.001 -0.002 -0.003 -0.000 0.001 -16.755 -0.000 0.001 -16.508 -0.000 -0.000 -16.505 0.000 -0.000 -16.254 0.000 -0.000 -0.000 -0.001 0.000 -16.508 0.001 0.000 -16.258 0.001 -0.002 -0.002 -0.000 0.001 -16.508 -0.000 0.001 -16.258 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.002 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.011 -0.041 0.000 0.011 0.041 0.000 0.000 0.001 -0.001 0.001 -0.007 0.219 0.000 0.081 0.060 0.000 -0.073 -0.038 0.000 0.000 0.000 -0.001 -0.003 0.000 0.000 3.457 0.000 0.000 -1.416 0.000 0.000 0.039 0.005 0.000 0.000 0.000 -0.011 0.081 0.000 3.215 -0.014 0.000 -1.218 0.023 0.000 0.000 0.036 -0.009 -0.006 -0.041 0.060 0.000 -0.014 3.195 0.000 0.023 -1.199 0.000 0.000 -0.024 -0.013 0.002 0.000 0.000 -1.416 0.000 0.000 1.387 0.000 0.000 -0.030 -0.005 0.000 0.000 0.000 0.011 -0.073 0.000 -1.218 0.023 0.000 1.231 -0.031 0.000 0.000 -0.030 0.011 0.005 0.041 -0.038 0.000 0.023 -1.199 0.000 -0.031 1.213 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.039 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.000 0.000 0.036 -0.024 0.000 -0.030 0.019 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.009 -0.013 0.000 0.011 0.012 0.000 0.000 0.001 0.002 -0.000 0.001 -0.003 0.000 -0.006 0.002 0.000 0.005 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2987867 Edisp (eV): -12.60632 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.11788 1157.11788 1157.11788 Ewald -5399.27522 -8140.57111 -7458.45296 0.00000 -0.00000 373.25035 Hartree 5806.41549 3983.83558 4280.25428 0.00001 0.00000 315.30593 E(xc) -2509.76392 -2514.58205 -2511.77812 0.00016 0.00002 0.88305 Local -8685.38833 -4315.50988 -5144.65577 0.00162 -0.00004 -696.50193 n-local -687.68766 -696.58406 -690.85144 -0.01427 -0.00001 -2.31383 augment 157.05578 169.07675 158.61038 -0.00001 0.00063 1.65775 Kinetic 10174.91624 10372.89007 10225.61292 0.06300 0.00289 7.17206 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.59793 -14.69593 -13.86175 -0.00000 0.00000 0.43681 ------------------------------------------------------------------------------------- Total -0.20768 0.97725 1.99541 0.00000 0.00000 -0.10981 in kB -0.22298 1.04923 2.14238 0.00000 0.00000 -0.11790 external pressure = 0.99 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.27 direct lattice vectors reciprocal lattice vectors 19.720347657 0.000000000 -0.184208103 0.050754041 -0.062522010 0.004816970 9.860173829 7.997183693 -0.092104051 0.000000000 0.125044020 0.000000000 -0.898844242 0.000000000 9.470678520 0.000987184 0.000000000 0.105682747 length of vectors 19.721207984 12.695922893 9.513236705 0.080673277 0.125044020 0.105687358 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.129E+03 0.424E-05 0.574E+02 0.128E+03 0.150E-10 -.578E+02 0.973E+00 -.136E-19 0.340E+00 0.372E-02 0.318E-06 -.279E-02 0.129E+03 -.424E-05 -.574E+02 -.128E+03 -.150E-10 0.578E+02 -.973E+00 0.136E-19 -.340E+00 -.372E-02 -.318E-06 0.279E-02 -.142E+03 0.362E-05 0.789E+02 0.141E+03 0.457E-11 -.785E+02 0.611E+00 0.169E-20 -.359E+00 -.505E-02 -.536E-06 -.294E-02 0.142E+03 -.362E-05 -.789E+02 -.141E+03 -.449E-11 0.785E+02 -.611E+00 -.169E-20 0.359E+00 0.505E-02 0.536E-06 0.294E-02 -.320E+02 -.727E+02 -.696E+02 0.315E+02 0.722E+02 0.700E+02 0.552E+00 0.491E+00 -.360E+00 -.566E-03 -.644E-02 0.536E-02 0.320E+02 -.727E+02 0.696E+02 -.315E+02 0.722E+02 -.700E+02 -.552E+00 0.491E+00 0.360E+00 0.565E-03 -.644E-02 -.536E-02 0.320E+02 0.727E+02 0.696E+02 -.315E+02 -.722E+02 -.700E+02 -.552E+00 -.491E+00 0.360E+00 0.566E-03 0.644E-02 -.536E-02 -.320E+02 0.727E+02 -.696E+02 0.315E+02 -.722E+02 0.700E+02 0.552E+00 -.491E+00 -.360E+00 -.565E-03 0.644E-02 0.536E-02 -.731E-12 -.277E-13 -.212E-11 -.999E-14 -.310E-13 -.130E-13 0.711E-25 0.000E+00 0.517E-25 0.312E-12 0.205E-12 0.125E-12 0.172E-13 0.771E-13 0.114E-14 0.614E-13 0.701E-14 0.278E-13 -.937E-25 0.000E+00 0.517E-25 -.101E-11 -.230E-12 0.109E-11 -.394E-13 -.381E-13 -.102E-13 0.216E-12 0.102E-12 0.801E-13 -.775E-25 0.000E+00 0.000E+00 0.122E-12 0.982E-12 0.658E-12 -.482E-12 -.434E-12 0.191E-11 0.225E-12 -.102E-12 0.906E-13 -.905E-25 0.000E+00 -.103E-24 0.344E-12 -.884E-13 0.929E-13 0.355E+01 -.869E+00 0.228E+01 -.348E+01 0.110E+01 -.262E+01 -.526E-01 -.192E+00 0.366E+00 0.347E-05 0.216E-03 -.822E-03 -.355E+01 -.869E+00 -.228E+01 0.348E+01 0.110E+01 0.262E+01 0.526E-01 -.192E+00 -.366E+00 -.353E-05 0.216E-03 0.822E-03 -.355E+01 0.869E+00 -.228E+01 0.348E+01 -.110E+01 0.262E+01 0.526E-01 0.192E+00 -.366E+00 -.347E-05 -.216E-03 0.822E-03 0.355E+01 0.869E+00 0.228E+01 -.348E+01 -.110E+01 -.262E+01 -.526E-01 0.192E+00 0.366E+00 0.353E-05 -.216E-03 -.822E-03 -.531E+02 0.441E+00 -.903E+01 0.519E+02 -.271E+01 0.908E+01 0.117E+01 0.231E+01 -.834E-01 -.270E-02 -.357E-02 0.389E-03 0.531E+02 0.441E+00 0.903E+01 -.519E+02 -.271E+01 -.908E+01 -.117E+01 0.231E+01 0.834E-01 0.270E-02 -.357E-02 -.389E-03 0.531E+02 -.441E+00 0.903E+01 -.519E+02 0.271E+01 -.908E+01 -.117E+01 -.231E+01 0.834E-01 0.270E-02 0.357E-02 -.389E-03 -.531E+02 -.441E+00 -.903E+01 0.519E+02 0.271E+01 0.908E+01 0.117E+01 -.231E+01 -.834E-01 -.270E-02 0.357E-02 0.389E-03 0.563E+02 -.111E+02 0.147E+01 -.588E+02 0.124E+02 -.129E+01 0.245E+01 -.135E+01 -.178E+00 0.253E-02 0.616E-02 0.215E-02 -.563E+02 -.111E+02 -.147E+01 0.588E+02 0.124E+02 0.129E+01 -.245E+01 -.135E+01 0.178E+00 -.253E-02 0.616E-02 -.215E-02 -.563E+02 0.111E+02 -.147E+01 0.588E+02 -.124E+02 0.129E+01 -.245E+01 0.135E+01 0.178E+00 -.253E-02 -.616E-02 -.215E-02 0.563E+02 0.111E+02 0.147E+01 -.588E+02 -.124E+02 -.129E+01 0.245E+01 0.135E+01 -.178E+00 0.253E-02 -.616E-02 0.215E-02 -.999E+01 0.928E-06 -.502E+02 0.964E+01 0.212E-11 0.505E+02 0.346E+00 0.542E-19 -.281E+00 -.772E-02 -.159E-06 -.828E-02 0.999E+01 -.928E-06 0.502E+02 -.964E+01 -.218E-11 -.505E+02 -.346E+00 -.542E-19 0.281E+00 0.772E-02 0.159E-06 0.828E-02 0.145E+02 0.408E-06 0.450E+02 -.147E+02 0.256E-12 -.455E+02 0.183E+00 0.000E+00 0.554E+00 -.706E-03 -.258E-06 0.289E-03 -.145E+02 -.408E-06 -.450E+02 0.147E+02 -.194E-12 0.455E+02 -.183E+00 0.000E+00 -.554E+00 0.706E-03 0.258E-06 -.289E-03 0.219E+02 -.797E+02 0.338E+02 -.222E+02 0.799E+02 -.343E+02 0.303E+00 -.102E+00 0.419E+00 0.363E-03 -.345E-02 -.911E-03 -.219E+02 -.797E+02 -.338E+02 0.222E+02 0.799E+02 0.343E+02 -.303E+00 -.102E+00 -.419E+00 -.363E-03 -.345E-02 0.911E-03 -.219E+02 0.797E+02 -.338E+02 0.222E+02 -.799E+02 0.343E+02 -.303E+00 0.102E+00 -.419E+00 -.363E-03 0.345E-02 0.911E-03 0.219E+02 0.797E+02 0.338E+02 -.222E+02 -.799E+02 -.343E+02 0.303E+00 0.102E+00 0.419E+00 0.363E-03 0.345E-02 -.911E-03 0.200E+02 -.222E+03 0.106E+03 -.307E+02 0.257E+03 -.126E+03 0.108E+02 -.350E+02 0.204E+02 -.230E-03 0.420E-02 0.559E-03 -.200E+02 -.222E+03 -.106E+03 0.307E+02 0.257E+03 0.126E+03 -.108E+02 -.350E+02 -.204E+02 0.230E-03 0.420E-02 -.558E-03 -.200E+02 0.222E+03 -.106E+03 0.307E+02 -.257E+03 0.126E+03 -.108E+02 0.350E+02 -.204E+02 0.230E-03 -.420E-02 -.559E-03 0.200E+02 0.222E+03 0.106E+03 -.307E+02 -.257E+03 -.126E+03 0.108E+02 0.350E+02 0.204E+02 -.230E-03 -.420E-02 0.558E-03 0.121E+02 0.222E+03 0.107E+03 -.210E+02 -.260E+03 -.130E+03 0.903E+01 0.372E+02 0.224E+02 -.301E-02 -.217E-02 -.443E-03 -.121E+02 0.222E+03 -.107E+03 0.210E+02 -.260E+03 0.130E+03 -.903E+01 0.372E+02 -.224E+02 0.300E-02 -.217E-02 0.443E-03 -.121E+02 -.222E+03 -.107E+03 0.210E+02 0.260E+03 0.130E+03 -.903E+01 -.372E+02 -.224E+02 0.301E-02 0.217E-02 0.443E-03 0.121E+02 -.222E+03 0.107E+03 -.210E+02 0.260E+03 -.130E+03 0.903E+01 -.372E+02 0.224E+02 -.300E-02 0.217E-02 -.443E-03 0.362E+02 0.142E+02 -.236E+03 -.501E+02 -.156E+02 0.277E+03 0.140E+02 0.145E+01 -.411E+02 -.357E-02 -.304E-02 0.914E-03 -.362E+02 0.142E+02 0.236E+03 0.501E+02 -.156E+02 -.277E+03 -.140E+02 0.145E+01 0.411E+02 0.357E-02 -.304E-02 -.914E-03 -.362E+02 -.142E+02 0.236E+03 0.501E+02 0.156E+02 -.277E+03 -.140E+02 -.145E+01 0.411E+02 0.357E-02 0.304E-02 -.914E-03 0.362E+02 -.142E+02 -.236E+03 -.501E+02 0.156E+02 0.277E+03 0.140E+02 -.145E+01 -.411E+02 -.357E-02 0.304E-02 0.914E-03 -.868E+01 -.202E+03 0.101E+03 0.610E-01 0.237E+03 -.117E+03 0.868E+01 -.340E+02 0.165E+02 0.825E-03 -.140E-02 -.337E-02 0.868E+01 -.202E+03 -.101E+03 -.610E-01 0.237E+03 0.117E+03 -.868E+01 -.340E+02 -.165E+02 -.825E-03 -.140E-02 0.337E-02 0.868E+01 0.202E+03 -.101E+03 -.610E-01 -.237E+03 0.117E+03 -.868E+01 0.340E+02 -.165E+02 -.825E-03 0.140E-02 0.337E-02 -.868E+01 0.202E+03 0.101E+03 0.610E-01 -.237E+03 -.117E+03 0.868E+01 0.340E+02 0.165E+02 0.825E-03 0.140E-02 -.337E-02 0.227E+01 0.187E+03 0.109E+03 -.114E+02 -.219E+03 -.125E+03 0.916E+01 0.323E+02 0.169E+02 -.413E-02 0.217E-02 -.683E-02 -.227E+01 0.187E+03 -.109E+03 0.114E+02 -.219E+03 0.125E+03 -.916E+01 0.323E+02 -.169E+02 0.413E-02 0.217E-02 0.683E-02 -.227E+01 -.187E+03 -.109E+03 0.114E+02 0.219E+03 0.125E+03 -.916E+01 -.323E+02 -.169E+02 0.413E-02 -.217E-02 0.683E-02 0.227E+01 -.187E+03 0.109E+03 -.114E+02 0.219E+03 -.125E+03 0.916E+01 -.323E+02 0.169E+02 -.413E-02 -.217E-02 -.683E-02 0.210E+02 -.248E+02 -.211E+03 -.332E+02 0.272E+02 0.249E+03 0.123E+02 -.235E+01 -.385E+02 -.660E-02 0.604E-02 -.191E-02 -.210E+02 -.248E+02 0.211E+03 0.332E+02 0.272E+02 -.249E+03 -.123E+02 -.235E+01 0.385E+02 0.660E-02 0.604E-02 0.191E-02 -.210E+02 0.248E+02 0.211E+03 0.332E+02 -.272E+02 -.249E+03 -.123E+02 0.235E+01 0.385E+02 0.660E-02 -.604E-02 0.191E-02 0.210E+02 0.248E+02 -.211E+03 -.332E+02 -.272E+02 0.249E+03 0.123E+02 0.235E+01 -.385E+02 -.660E-02 -.604E-02 -.191E-02 -.244E+03 -.513E+02 -.115E+02 0.284E+03 0.583E+02 0.154E+02 -.403E+02 -.699E+01 -.389E+01 -.516E-03 0.222E-03 0.277E-02 0.244E+03 -.513E+02 0.115E+02 -.284E+03 0.583E+02 -.154E+02 0.403E+02 -.699E+01 0.389E+01 0.516E-03 0.221E-03 -.277E-02 0.244E+03 0.513E+02 0.115E+02 -.284E+03 -.583E+02 -.154E+02 0.403E+02 0.699E+01 0.389E+01 0.516E-03 -.222E-03 -.277E-02 -.244E+03 0.513E+02 -.115E+02 0.284E+03 -.583E+02 0.154E+02 -.403E+02 0.699E+01 -.389E+01 -.516E-03 -.221E-03 0.277E-02 -.279E+03 0.129E+02 0.595E+01 0.326E+03 -.145E+02 -.521E+01 -.471E+02 0.160E+01 -.805E+00 0.353E-03 0.398E-02 -.265E-02 0.279E+03 0.129E+02 -.595E+01 -.326E+03 -.145E+02 0.521E+01 0.471E+02 0.160E+01 0.805E+00 -.353E-03 0.398E-02 0.265E-02 0.279E+03 -.129E+02 -.595E+01 -.326E+03 0.145E+02 0.521E+01 0.471E+02 -.160E+01 0.805E+00 -.353E-03 -.398E-02 0.265E-02 -.279E+03 -.129E+02 0.595E+01 0.326E+03 0.145E+02 -.521E+01 -.471E+02 -.160E+01 -.805E+00 0.353E-03 -.398E-02 -.265E-02 0.727E+01 0.117E-04 -.111E+03 -.339E+02 -.221E-11 0.852E+02 0.265E+02 -.271E-19 0.253E+02 0.578E-03 0.142E-06 -.106E-01 -.727E+01 -.117E-04 0.111E+03 0.339E+02 0.224E-11 -.852E+02 -.265E+02 0.271E-19 -.253E+02 -.578E-03 -.142E-06 0.106E-01 0.612E+00 0.498E-05 -.111E+03 -.347E+01 -.530E-11 0.778E+02 0.284E+01 0.000E+00 0.329E+02 -.440E-02 0.221E-06 -.730E-03 -.612E+00 -.498E-05 0.111E+03 0.347E+01 0.527E-11 -.778E+02 -.284E+01 0.000E+00 -.329E+02 0.440E-02 -.221E-06 0.730E-03 0.243E+02 0.537E+02 -.925E+01 -.292E+02 -.203E+02 0.124E+01 0.493E+01 -.334E+02 0.803E+01 -.212E-02 -.364E-02 -.270E-02 -.243E+02 0.537E+02 0.925E+01 0.292E+02 -.203E+02 -.124E+01 -.493E+01 -.334E+02 -.803E+01 0.212E-02 -.364E-02 0.270E-02 -.243E+02 -.537E+02 0.925E+01 0.292E+02 0.203E+02 -.124E+01 -.493E+01 0.334E+02 -.803E+01 0.212E-02 0.364E-02 0.270E-02 0.243E+02 -.537E+02 -.925E+01 -.292E+02 0.203E+02 0.124E+01 0.493E+01 0.334E+02 0.803E+01 -.212E-02 0.364E-02 -.270E-02 0.201E+02 -.110E+03 0.159E+03 -.554E+02 0.104E+03 -.178E+03 0.353E+02 0.646E+01 0.186E+02 -.471E-03 -.261E-02 -.448E-02 -.201E+02 -.110E+03 -.159E+03 0.554E+02 0.104E+03 0.178E+03 -.353E+02 0.646E+01 -.186E+02 0.471E-03 -.261E-02 0.448E-02 -.201E+02 0.110E+03 -.159E+03 0.554E+02 -.104E+03 0.178E+03 -.353E+02 -.646E+01 -.186E+02 0.471E-03 0.261E-02 0.448E-02 0.201E+02 0.110E+03 0.159E+03 -.554E+02 -.104E+03 -.178E+03 0.353E+02 -.646E+01 0.186E+02 -.471E-03 0.261E-02 -.448E-02 -.845E+01 0.685E+02 0.108E+03 -.160E+02 -.409E+02 -.120E+03 0.245E+02 -.276E+02 0.122E+02 -.522E-02 0.867E-02 -.242E-02 0.845E+01 0.685E+02 -.108E+03 0.160E+02 -.409E+02 0.120E+03 -.245E+02 -.276E+02 -.122E+02 0.523E-02 0.867E-02 0.242E-02 0.845E+01 -.685E+02 -.108E+03 0.160E+02 0.409E+02 0.120E+03 -.245E+02 0.276E+02 -.122E+02 0.522E-02 -.867E-02 0.242E-02 -.845E+01 -.685E+02 0.108E+03 -.160E+02 0.409E+02 -.120E+03 0.245E+02 0.276E+02 0.122E+02 -.523E-02 -.867E-02 -.242E-02 -.240E+02 0.274E+02 -.265E+02 0.449E+02 -.495E+01 0.390E+02 -.209E+02 -.225E+02 -.126E+02 -.164E-03 0.230E-02 -.485E-02 0.240E+02 0.274E+02 0.265E+02 -.449E+02 -.495E+01 -.390E+02 0.209E+02 -.225E+02 0.126E+02 0.163E-03 0.231E-02 0.485E-02 0.240E+02 -.274E+02 0.265E+02 -.449E+02 0.495E+01 -.390E+02 0.209E+02 0.225E+02 0.126E+02 0.164E-03 -.230E-02 0.485E-02 -.240E+02 -.274E+02 -.265E+02 0.449E+02 0.495E+01 0.390E+02 -.209E+02 0.225E+02 -.126E+02 -.163E-03 -.231E-02 -.485E-02 0.378E+02 0.709E-06 -.545E+02 -.648E+02 -.254E-11 0.308E+02 0.269E+02 0.000E+00 0.237E+02 -.345E-02 0.277E-06 0.997E-02 -.378E+02 -.709E-06 0.545E+02 0.648E+02 0.251E-11 -.308E+02 -.269E+02 0.000E+00 -.237E+02 0.345E-02 -.277E-06 -.997E-02 -.749E+02 0.498E-05 -.802E+01 0.828E+02 0.453E-12 0.683E+01 -.777E+01 -.212E-21 0.132E+01 0.691E-05 -.210E-07 -.996E-03 0.749E+02 -.498E-05 0.802E+01 -.828E+02 -.446E-12 -.683E+01 0.777E+01 0.212E-21 -.132E+01 -.691E-05 0.210E-07 0.996E-03 0.156E+01 -.767E-08 -.971E+02 -.215E+01 -.285E-12 0.106E+03 0.533E+00 0.000E+00 -.831E+01 -.259E-03 0.923E-07 0.353E-03 -.156E+01 0.767E-08 0.971E+02 0.215E+01 0.296E-12 -.106E+03 -.533E+00 0.000E+00 0.831E+01 0.259E-03 -.923E-07 -.353E-03 -.513E+02 0.324E-05 -.388E+02 0.578E+02 -.757E-12 0.417E+02 -.657E+01 0.000E+00 -.289E+01 -.808E-03 0.101E-06 0.240E-03 0.513E+02 -.324E-05 0.388E+02 -.578E+02 0.749E-12 -.417E+02 0.657E+01 0.000E+00 0.289E+01 0.808E-03 -.101E-06 -.240E-03 0.500E+02 -.362E-06 -.888E+02 -.554E+02 -.159E-11 0.954E+02 0.536E+01 0.000E+00 -.652E+01 -.704E-03 -.462E-07 0.897E-03 -.500E+02 0.362E-06 0.888E+02 0.554E+02 0.158E-11 -.954E+02 -.536E+01 0.000E+00 0.652E+01 0.704E-03 0.462E-07 -.897E-03 -.356E+02 0.290E+02 -.477E+02 0.400E+02 -.311E+02 0.527E+02 -.439E+01 0.206E+01 -.502E+01 0.148E-03 -.836E-04 0.622E-03 0.356E+02 0.290E+02 0.477E+02 -.400E+02 -.311E+02 -.527E+02 0.439E+01 0.206E+01 0.502E+01 -.148E-03 -.835E-04 -.622E-03 0.356E+02 -.290E+02 0.477E+02 -.400E+02 0.311E+02 -.527E+02 0.439E+01 -.206E+01 0.502E+01 -.148E-03 0.836E-04 -.622E-03 -.356E+02 -.290E+02 -.477E+02 0.400E+02 0.311E+02 0.527E+02 -.439E+01 -.206E+01 -.502E+01 0.148E-03 0.835E-04 0.622E-03 0.409E+02 0.657E+02 0.205E+02 -.452E+02 -.718E+02 -.228E+02 0.426E+01 0.611E+01 0.228E+01 -.108E-03 0.639E-03 0.363E-03 -.409E+02 0.657E+02 -.205E+02 0.452E+02 -.718E+02 0.228E+02 -.426E+01 0.611E+01 -.228E+01 0.108E-03 0.639E-03 -.363E-03 -.409E+02 -.657E+02 -.205E+02 0.452E+02 0.718E+02 0.228E+02 -.426E+01 -.611E+01 -.228E+01 0.108E-03 -.639E-03 -.363E-03 0.409E+02 -.657E+02 0.205E+02 -.452E+02 0.718E+02 -.228E+02 0.426E+01 -.611E+01 0.228E+01 -.108E-03 -.639E-03 0.363E-03 -.633E+02 -.181E+02 0.462E+02 0.703E+02 0.177E+02 -.497E+02 -.703E+01 0.423E+00 0.345E+01 -.633E-03 -.388E-03 -.424E-03 0.633E+02 -.181E+02 -.462E+02 -.703E+02 0.177E+02 0.497E+02 0.703E+01 0.423E+00 -.345E+01 0.633E-03 -.388E-03 0.424E-03 0.633E+02 0.181E+02 -.462E+02 -.703E+02 -.177E+02 0.497E+02 0.703E+01 -.423E+00 -.345E+01 0.633E-03 0.388E-03 0.424E-03 -.633E+02 0.181E+02 0.462E+02 0.703E+02 -.177E+02 -.497E+02 -.703E+01 -.423E+00 0.345E+01 -.633E-03 0.388E-03 -.424E-03 -.181E+02 -.459E+02 -.226E+02 0.193E+02 0.494E+02 0.294E+02 -.125E+01 -.354E+01 -.682E+01 -.896E-04 -.513E-03 -.669E-03 0.181E+02 -.459E+02 0.226E+02 -.193E+02 0.494E+02 -.294E+02 0.125E+01 -.354E+01 0.682E+01 0.896E-04 -.513E-03 0.669E-03 0.181E+02 0.459E+02 0.226E+02 -.193E+02 -.494E+02 -.294E+02 0.125E+01 0.354E+01 0.682E+01 0.896E-04 0.513E-03 0.669E-03 -.181E+02 0.459E+02 -.226E+02 0.193E+02 -.494E+02 0.294E+02 -.125E+01 0.354E+01 -.682E+01 -.896E-04 0.513E-03 -.669E-03 -.631E+02 0.363E+02 0.478E+02 0.697E+02 -.388E+02 -.521E+02 -.660E+01 0.244E+01 0.429E+01 -.765E-03 0.110E-02 0.452E-03 0.631E+02 0.363E+02 -.478E+02 -.697E+02 -.388E+02 0.521E+02 0.660E+01 0.244E+01 -.429E+01 0.765E-03 0.110E-02 -.452E-03 0.631E+02 -.363E+02 -.478E+02 -.697E+02 0.388E+02 0.521E+02 0.660E+01 -.244E+01 -.429E+01 0.765E-03 -.110E-02 -.452E-03 -.631E+02 -.363E+02 0.478E+02 0.697E+02 0.388E+02 -.521E+02 -.660E+01 -.244E+01 0.429E+01 -.765E-03 -.110E-02 0.452E-03 0.186E+01 0.564E+02 -.271E+02 -.305E+01 -.617E+02 0.333E+02 0.127E+01 0.533E+01 -.618E+01 0.335E-03 0.162E-02 -.600E-04 -.186E+01 0.564E+02 0.271E+02 0.305E+01 -.617E+02 -.333E+02 -.127E+01 0.533E+01 0.618E+01 -.334E-03 0.162E-02 0.601E-04 -.186E+01 -.564E+02 0.271E+02 0.305E+01 0.617E+02 -.333E+02 -.127E+01 -.533E+01 0.618E+01 -.335E-03 -.162E-02 0.600E-04 0.186E+01 -.564E+02 -.271E+02 -.305E+01 0.617E+02 0.333E+02 0.127E+01 -.533E+01 -.618E+01 0.334E-03 -.162E-02 -.601E-04 -.592E+01 0.792E+02 -.221E+01 0.680E+01 -.869E+02 0.150E+01 -.904E+00 0.767E+01 0.666E+00 -.210E-03 0.872E-03 -.300E-03 0.592E+01 0.792E+02 0.221E+01 -.680E+01 -.869E+02 -.150E+01 0.904E+00 0.767E+01 -.666E+00 0.210E-03 0.872E-03 0.300E-03 0.592E+01 -.792E+02 0.221E+01 -.680E+01 0.869E+02 -.150E+01 0.904E+00 -.767E+01 -.666E+00 0.210E-03 -.872E-03 0.300E-03 -.592E+01 -.792E+02 -.221E+01 0.680E+01 0.869E+02 0.150E+01 -.904E+00 -.767E+01 0.666E+00 -.210E-03 -.872E-03 -.300E-03 0.449E+02 -.106E+02 0.200E+02 -.517E+02 0.123E+02 -.238E+02 0.682E+01 -.167E+01 0.368E+01 -.831E-03 0.547E-03 -.685E-03 -.449E+02 -.106E+02 -.200E+02 0.517E+02 0.123E+02 0.238E+02 -.682E+01 -.167E+01 -.368E+01 0.831E-03 0.547E-03 0.685E-03 -.449E+02 0.106E+02 -.200E+02 0.517E+02 -.123E+02 0.238E+02 -.682E+01 0.167E+01 -.368E+01 0.831E-03 -.547E-03 0.685E-03 0.449E+02 0.106E+02 0.200E+02 -.517E+02 -.123E+02 -.238E+02 0.682E+01 0.167E+01 0.368E+01 -.831E-03 -.547E-03 -.685E-03 -.582E+02 -.286E-05 0.122E+02 0.652E+02 -.168E-12 -.144E+02 -.706E+01 0.424E-21 0.218E+01 -.261E-03 0.792E-07 0.982E-03 0.582E+02 0.286E-05 -.122E+02 -.652E+02 0.161E-12 0.144E+02 0.706E+01 -.424E-21 -.218E+01 0.261E-03 -.792E-07 -.982E-03 0.161E+02 0.532E-06 -.798E+02 -.167E+02 -.728E-12 0.880E+02 0.638E+00 0.000E+00 -.812E+01 -.609E-03 0.304E-07 0.598E-03 -.161E+02 -.532E-06 0.798E+02 0.167E+02 0.710E-12 -.880E+02 -.638E+00 0.000E+00 0.812E+01 0.609E-03 -.304E-07 -.598E-03 ----------------------------------------------------------------------------------------------- -.939E-10 -.997E-10 0.135E-09 0.306E-12 -.366E-12 -.142E-12 -.355E-14 0.666E-15 -.107E-13 -.832E-11 -.455E-11 0.163E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34091 0.00000 3.86546 -0.003632 0.000000 0.044549 5.48059 0.00000 5.42101 0.003632 -0.000000 -0.044549 2.90194 0.00000 8.64765 -0.030122 0.000000 0.022466 15.91957 0.00000 0.63882 0.030122 -0.000000 -0.022466 22.79191 4.94452 7.77475 0.041930 -0.006569 -0.015874 15.74995 4.94452 1.32751 -0.041930 -0.006569 0.015874 5.88977 3.05266 1.41962 -0.041930 0.006569 0.015874 12.93173 3.05266 7.86685 0.041930 0.006569 -0.015874 9.41075 0.00000 4.64324 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.48066 3.99859 4.68929 0.000000 0.000000 -0.000000 14.34084 3.99859 4.59718 0.000000 0.000000 -0.000000 19.50278 3.99241 2.18240 0.018708 0.022200 0.019818 19.03907 3.99241 6.91986 -0.018708 0.022200 -0.019818 9.17890 4.00478 7.01196 -0.018708 -0.022200 -0.019818 9.64260 4.00478 2.27451 0.018708 -0.022200 0.019818 21.17130 5.27495 4.69644 -0.042205 0.034698 -0.015353 17.37055 5.27495 4.40582 0.042205 0.034698 0.015353 7.51037 2.72223 4.49793 0.042205 -0.034698 0.015353 11.31113 2.72223 4.78854 -0.042205 -0.034698 -0.015353 16.91290 2.71306 9.17034 -0.022653 -0.010152 0.000005 21.62895 2.71306 -0.06808 0.022653 -0.010152 -0.000005 11.76878 5.28412 0.02403 0.022653 0.010152 -0.000005 7.05273 5.28412 9.26244 -0.022653 0.010152 0.000005 3.90092 0.00000 2.45653 -0.011638 0.000000 -0.014910 14.92059 0.00000 6.82994 0.011638 0.000000 0.014910 2.12620 0.00000 5.51443 -0.007927 0.000000 0.025153 16.69530 0.00000 3.77204 0.007927 -0.000000 -0.025153 23.22495 6.20652 1.09354 -0.012768 0.011003 0.005500 15.31690 6.20652 8.00872 0.012768 0.011003 -0.005500 5.45673 1.79066 8.10083 0.012768 -0.011003 -0.005500 13.36478 1.79066 1.18564 -0.012768 -0.011003 0.005500 20.25502 3.81344 8.52686 0.053060 -0.025549 0.033652 18.28683 3.81344 0.57540 -0.053060 -0.025549 -0.033652 8.42665 4.18374 0.66750 -0.053060 0.025549 -0.033652 10.39485 4.18374 8.61897 0.053060 0.025549 0.033652 20.76605 4.16729 3.81646 0.034799 -0.056409 -0.058527 17.77580 4.16729 5.28580 -0.034799 -0.056409 0.058527 7.91563 3.82989 5.37790 -0.034799 0.056409 0.058527 10.90588 3.82989 3.90857 0.034799 0.056409 -0.058527 20.59776 5.09183 6.04332 -0.017716 -0.023326 0.081694 17.94409 5.09183 3.05894 0.017716 -0.023326 -0.081694 8.08392 2.90536 3.15104 0.017716 0.023326 -0.081694 10.73759 2.90536 6.13543 -0.017716 0.023326 0.081694 20.71620 6.58122 4.10592 0.010550 0.061602 -0.016605 17.82565 6.58122 4.99635 -0.010550 0.061602 0.016605 7.96548 1.41596 5.08845 -0.010550 -0.061602 0.016605 10.85602 1.41596 4.19802 0.010550 -0.061602 -0.016605 20.21681 1.39975 8.87143 -0.002786 0.013553 -0.003346 18.32504 1.39975 0.23084 0.002786 0.013553 0.003346 8.46487 6.59743 0.32294 0.002786 -0.013553 0.003346 10.35663 6.59743 8.96353 -0.002786 -0.013553 -0.003346 21.10068 2.92834 1.31387 0.031543 0.022160 -0.018713 17.44117 2.92834 7.78839 -0.031543 0.022160 0.018713 7.58100 5.06885 7.88049 -0.031543 -0.022160 0.018713 11.24050 5.06885 1.40598 0.031543 -0.022160 -0.018713 22.65738 5.36289 4.79515 0.028050 -0.002605 0.012024 15.88447 5.36289 4.30711 -0.028050 -0.002605 -0.012024 6.02430 2.63429 4.39921 -0.028050 0.002605 -0.012024 12.79721 2.63429 4.88726 0.028050 0.002605 0.012024 3.37883 2.66250 0.12557 -0.019317 0.019030 -0.028516 15.44267 2.66250 9.16090 0.019317 0.019030 0.028516 25.30284 5.33468 9.06879 0.019317 -0.019030 0.028516 13.23901 5.33468 0.03347 -0.019317 -0.019030 -0.028516 0.80151 0.00000 2.05856 -0.085169 0.000000 -0.130144 18.01999 0.00000 7.22791 0.085169 -0.000000 0.130144 9.95932 0.00000 6.59065 -0.029433 0.000000 -0.004291 8.86218 0.00000 2.69582 0.029433 0.000000 0.004291 3.55764 2.75315 6.07456 -0.007964 -0.006859 -0.015597 15.26386 2.75315 3.21191 0.007964 -0.006859 0.015597 25.12404 5.24404 3.11981 0.007964 0.006859 0.015597 13.41781 5.24404 5.98246 -0.007964 0.006859 -0.015597 20.23052 5.80770 1.50014 0.030802 0.036802 -0.034895 18.31133 5.80770 7.60213 -0.030802 0.036802 0.034895 8.45116 2.18948 7.69423 -0.030802 -0.036802 0.034895 10.37034 2.18948 1.59224 0.030802 -0.036802 -0.034895 19.54810 2.15151 6.11250 -0.006816 0.010297 -0.016336 18.99375 2.15151 2.98976 0.006816 0.010297 0.016336 9.13358 5.84567 3.08186 0.006816 -0.010297 0.016336 9.68792 5.84567 6.20461 -0.006816 -0.010297 -0.016336 3.58562 2.97580 3.17335 -0.006479 0.008360 -0.015797 15.23589 2.97580 6.11312 0.006479 0.008360 0.015797 25.09606 5.02138 6.02101 0.006479 -0.008360 0.015797 13.44579 5.02138 3.08125 -0.006479 -0.008360 -0.015797 12.17280 0.00000 7.92096 -0.007676 0.000000 0.028209 6.64870 0.00000 1.36551 0.007676 0.000000 -0.028209 1.77689 0.00000 1.90631 0.108039 0.000000 0.070849 17.04462 0.00000 7.38016 -0.108039 0.000000 -0.070849 0.74345 0.00000 3.03327 -0.064766 -0.000000 0.078159 18.07805 0.00000 6.25320 0.064766 0.000000 -0.078159 10.87096 0.00000 7.00926 -0.086442 0.000000 -0.009086 7.95055 0.00000 2.27721 0.086442 0.000000 0.009086 9.34722 0.00000 7.34475 0.016849 0.000000 0.058865 9.47428 0.00000 1.94172 -0.016849 0.000000 -0.058865 4.18575 2.43056 6.79269 -0.003684 -0.008631 0.014192 14.63575 2.43056 2.49378 0.003684 -0.008631 -0.014192 24.49592 5.56662 2.40168 0.003684 0.008631 -0.014192 14.04593 5.56662 6.70058 -0.003684 0.008631 0.014192 3.03171 1.96422 5.79650 -0.007269 0.008084 -0.011839 15.78979 1.96422 3.48997 0.007269 0.008084 0.011839 25.64997 6.03297 3.39786 0.007269 -0.008084 0.011839 12.89188 6.03297 5.70440 -0.007269 -0.008084 -0.011839 21.12695 5.75715 1.08641 -0.031264 -0.009109 -0.026069 17.41490 5.75715 8.01585 0.031264 -0.009109 0.026069 7.55472 2.24003 8.10796 0.031264 0.009109 0.026069 11.26678 2.24003 1.17851 -0.031264 0.009109 -0.026069 20.41145 6.25349 2.36539 -0.023286 0.003438 -0.022797 18.13040 6.25349 6.73687 0.023286 0.003438 0.022797 8.27023 1.74370 6.82897 0.023286 -0.003438 0.022797 10.55127 1.74370 2.45750 -0.023286 -0.003438 -0.022797 20.34020 1.85216 5.62363 -0.008145 0.024428 -0.031826 18.20165 1.85216 3.47864 0.008145 0.024428 0.031826 8.34148 6.14503 3.57074 0.008145 -0.024428 0.031826 10.48002 6.14503 5.71573 -0.008145 -0.024428 -0.031826 19.41978 1.50696 6.83743 0.074798 0.043508 0.057007 19.12207 1.50696 2.26483 -0.074798 0.043508 -0.057007 9.26190 6.49022 2.35694 -0.074798 -0.043508 -0.057007 9.55960 6.49022 6.92954 0.074798 -0.043508 0.057007 3.69230 1.99711 3.08299 0.003818 -0.009467 -0.025292 15.12920 1.99711 6.20348 -0.003818 -0.009467 0.025292 24.98937 6.00007 6.11138 -0.003818 0.009467 0.025292 13.55248 6.00007 2.99088 0.003818 0.009467 -0.025292 22.45470 3.17028 2.52696 -0.031268 0.011982 -0.024154 16.08715 3.17028 6.57530 0.031268 0.011982 0.024154 6.22698 4.82690 6.66740 0.031268 -0.011982 0.024154 12.59453 4.82690 2.61907 -0.031268 -0.011982 -0.024154 13.13060 0.00000 7.65482 -0.017750 0.000000 -0.031119 5.69090 0.00000 1.63165 0.017750 0.000000 0.031119 12.12033 0.00000 8.90037 0.009388 -0.000000 0.011891 6.70117 0.00000 0.38610 -0.009388 0.000000 -0.011891 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6804148400 eV energy without entropy= -688.6804148400 energy(sigma->0) = -688.68041484 d Force = 0.8119746E-02[ 0.631E-02, 0.993E-02] d Energy = 0.8432077E-02-0.312E-03 d Force = 0.3097440E+01[ 0.314E+01, 0.306E+01] d Ewald = 0.2552723E+01 0.545E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008432 1 .order -0.008441 -0.010312 -0.006570 (g-gl).g = 0.281E-01 g.g = 0.245E-01 gl.gl = 0.324E-01 g(Force) = 0.217E-01 g(Stress)= 0.278E-02 ortho = 0.769E-04 gamma = 0.86645 trial = 0.41964 opt step = 1.15644 (harmonic = 1.15644) maximal distance =0.02385190 next E = -688.686191 (d E = -0.01421) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7877940E-02 (-0.7018342E+00) number of electron 559.9999993 magnetization augmentation part 35.1387489 magnetization free energy = -0.676066212214E+03 energy without entropy= -0.676066212214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1299344E-01 (-0.1535461E-01) number of electron 559.9999993 magnetization augmentation part 35.1371112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0151 1.0151 free energy = -0.676079205652E+03 energy without entropy= -0.676079205652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.8114155E-03 (-0.3893637E-03) number of electron 559.9999993 magnetization augmentation part 35.1324901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 1.0843 1.7150 free energy = -0.676078394236E+03 energy without entropy= -0.676078394236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1165662E-03 (-0.1682668E-03) number of electron 559.9999993 magnetization augmentation part 35.1318694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4381 2.2756 1.0193 1.0193 free energy = -0.676078277670E+03 energy without entropy= -0.676078277670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) :-0.5408780E-05 (-0.2719007E-04) number of electron 559.9999993 magnetization augmentation part 35.1326677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3675 2.4409 1.1113 1.1113 0.8066 free energy = -0.676078283079E+03 energy without entropy= -0.676078283079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1630389E-05 (-0.6813464E-05) number of electron 559.9999993 magnetization augmentation part 35.1326677 magnetization free energy = -0.676078284709E+03 energy without entropy= -0.676078284709E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3594 2 -35.3594 3 -35.0569 4 -35.0569 5 -34.8520 6 -34.8520 7 -34.8520 8 -34.8520 9 -38.8031 10 -39.2952 11 -38.8295 12 -38.8295 13 -38.8125 14 -38.8125 15 -38.8125 16 -38.8125 17 -94.9665 18 -94.9665 19 -94.9665 20 -94.9665 21 -94.7299 22 -94.7299 23 -94.7299 24 -94.7299 25 -93.7542 26 -93.7542 27 -93.4886 28 -93.4886 29 -93.1538 30 -93.1538 31 -93.1538 32 -93.1538 33 -74.3292 34 -74.3292 35 -74.3292 36 -74.3292 37 -74.4433 38 -74.4433 39 -74.4433 40 -74.4433 41 -74.4888 42 -74.4888 43 -74.4888 44 -74.4888 45 -74.6357 46 -74.6356 47 -74.6357 48 -74.6356 49 -74.4444 50 -74.4444 51 -74.4444 52 -74.4444 53 -74.3758 54 -74.3758 55 -74.3758 56 -74.3758 57 -74.5696 58 -74.5696 59 -74.5696 60 -74.5696 61 -74.0392 62 -74.0392 63 -74.0392 64 -74.0392 65 -75.4199 66 -75.4199 67 -74.6130 68 -74.6130 69 -75.0215 70 -75.0215 71 -75.0215 72 -75.0215 73 -74.6363 74 -74.6363 75 -74.6363 76 -74.6363 77 -75.0953 78 -75.0953 79 -75.0953 80 -75.0953 81 -74.9475 82 -74.9475 83 -74.9475 84 -74.9475 85 -74.8798 86 -74.8798 87 -38.8550 88 -38.8550 89 -39.2644 90 -39.2644 91 -37.7187 92 -37.7187 93 -38.6998 94 -38.6998 95 -38.1303 96 -38.1303 97 -38.1303 98 -38.1303 99 -38.5823 100 -38.5823 101 -38.5823 102 -38.5823 103 -38.0673 104 -38.0673 105 -38.0673 106 -38.0673 107 -38.2180 108 -38.2180 109 -38.2180 110 -38.2180 111 -38.7334 112 -38.7334 113 -38.7334 114 -38.7334 115 -38.7626 116 -38.7627 117 -38.7626 118 -38.7627 119 -38.4870 120 -38.4870 121 -38.4870 122 -38.4870 123 -38.2251 124 -38.2250 125 -38.2251 126 -38.2250 127 -38.3521 128 -38.3521 129 -38.5265 130 -38.5265 E-fermi : -0.0742 XC(G=0): -8.6496 alpha+bet : -7.8931 Fermi energy: -0.0741765224 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0821 2.00000 2 -28.0820 2.00000 3 -27.7930 2.00000 4 -27.7930 2.00000 5 -27.5871 2.00000 6 -27.5870 2.00000 7 -27.5804 2.00000 8 -27.5803 2.00000 9 -23.4413 2.00000 10 -23.4319 2.00000 11 -23.3767 2.00000 12 -23.3736 2.00000 13 -23.1391 2.00000 14 -23.1308 2.00000 15 -23.0703 2.00000 16 -23.0639 2.00000 17 -20.2179 2.00000 18 -20.1992 2.00000 19 -19.8330 2.00000 20 -19.7969 2.00000 21 -19.7839 2.00000 22 -19.7723 2.00000 23 -19.7638 2.00000 24 -19.7401 2.00000 25 -19.7194 2.00000 26 -19.7044 2.00000 27 -19.6528 2.00000 28 -19.6497 2.00000 29 -19.6274 2.00000 30 -19.6247 2.00000 31 -19.5467 2.00000 32 -19.5438 2.00000 33 -19.5058 2.00000 34 -19.4867 2.00000 35 -19.4807 2.00000 36 -19.4447 2.00000 37 -19.2779 2.00000 38 -19.2492 2.00000 39 -19.2051 2.00000 40 -19.2002 2.00000 41 -19.1856 2.00000 42 -19.1701 2.00000 43 -19.1615 2.00000 44 -19.1526 2.00000 45 -19.1279 2.00000 46 -19.1170 2.00000 47 -19.0486 2.00000 48 -19.0437 2.00000 49 -19.0167 2.00000 50 -19.0124 2.00000 51 -18.9810 2.00000 52 -18.9628 2.00000 53 -18.9537 2.00000 54 -18.9524 2.00000 55 -18.9104 2.00000 56 -18.8872 2.00000 57 -18.8809 2.00000 58 -18.8798 2.00000 59 -18.8343 2.00000 60 -18.8075 2.00000 61 -18.7680 2.00000 62 -18.7408 2.00000 63 -13.4341 2.00000 64 -13.4322 2.00000 65 -13.0463 2.00000 66 -13.0455 2.00000 67 -12.9234 2.00000 68 -12.9210 2.00000 69 -12.7934 2.00000 70 -12.7906 2.00000 71 -11.6046 2.00000 72 -11.6045 2.00000 73 -11.5799 2.00000 74 -11.5780 2.00000 75 -11.5538 2.00000 76 -11.5537 2.00000 77 -11.3333 2.00000 78 -11.3329 2.00000 79 -11.2921 2.00000 80 -11.2885 2.00000 81 -11.2790 2.00000 82 -11.2778 2.00000 83 -11.1733 2.00000 84 -11.1650 2.00000 85 -11.1358 2.00000 86 -11.1286 2.00000 87 -11.1050 2.00000 88 -11.1023 2.00000 89 -11.0842 2.00000 90 -11.0814 2.00000 91 -11.0803 2.00000 92 -11.0788 2.00000 93 -11.0651 2.00000 94 -11.0647 2.00000 95 -9.4663 2.00000 96 -9.2892 2.00000 97 -9.2556 2.00000 98 -9.1508 2.00000 99 -9.0731 2.00000 100 -8.8647 2.00000 101 -8.8522 2.00000 102 -8.6922 2.00000 103 -8.1625 2.00000 104 -8.0963 2.00000 105 -7.7465 2.00000 106 -7.7078 2.00000 107 -7.6740 2.00000 108 -7.6452 2.00000 109 -7.6261 2.00000 110 -7.6067 2.00000 111 -7.5648 2.00000 112 -7.5255 2.00000 113 -7.4844 2.00000 114 -7.4752 2.00000 115 -7.4658 2.00000 116 -7.4525 2.00000 117 -7.4321 2.00000 118 -7.4150 2.00000 119 -7.3688 2.00000 120 -7.3357 2.00000 121 -7.2101 2.00000 122 -7.2090 2.00000 123 -7.1145 2.00000 124 -7.0346 2.00000 125 -6.9969 2.00000 126 -6.9669 2.00000 127 -6.9436 2.00000 128 -6.8888 2.00000 129 -6.7931 2.00000 130 -6.7380 2.00000 131 -6.6307 2.00000 132 -6.6226 2.00000 133 -6.6023 2.00000 134 -6.5929 2.00000 135 -6.5312 2.00000 136 -6.4874 2.00000 137 -6.4133 2.00000 138 -6.3949 2.00000 139 -6.3426 2.00000 140 -6.2496 2.00000 141 -6.2371 2.00000 142 -6.1949 2.00000 143 -6.1029 2.00000 144 -6.0926 2.00000 145 -5.9809 2.00000 146 -5.9621 2.00000 147 -5.7661 2.00000 148 -5.7176 2.00000 149 -5.3448 2.00000 150 -5.3082 2.00000 151 -5.1923 2.00000 152 -5.1554 2.00000 153 -5.0990 2.00000 154 -5.0937 2.00000 155 -4.9496 2.00000 156 -4.8612 2.00000 157 -4.8488 2.00000 158 -4.6836 2.00000 159 -4.6762 2.00000 160 -4.6147 2.00000 161 -4.5472 2.00000 162 -4.4375 2.00000 163 -4.4195 2.00000 164 -4.4050 2.00000 165 -4.3148 2.00000 166 -4.3049 2.00000 167 -4.1130 2.00000 168 -4.0988 2.00000 169 -3.7712 2.00000 170 -3.6899 2.00000 171 -3.6658 2.00000 172 -3.6272 2.00000 173 -3.5593 2.00000 174 -3.5282 2.00000 175 -3.5243 2.00000 176 -3.4957 2.00000 177 -3.4702 2.00000 178 -3.4635 2.00000 179 -3.4115 2.00000 180 -3.3690 2.00000 181 -3.3510 2.00000 182 -3.3160 2.00000 183 -3.2926 2.00000 184 -3.2396 2.00000 185 -3.2316 2.00000 186 -3.2233 2.00000 187 -3.1816 2.00000 188 -3.1499 2.00000 189 -3.1084 2.00000 190 -3.0954 2.00000 191 -3.0306 2.00000 192 -3.0194 2.00000 193 -2.9609 2.00000 194 -2.9495 2.00000 195 -2.9395 2.00000 196 -2.8578 2.00000 197 -2.8467 2.00000 198 -2.8416 2.00000 199 -2.8072 2.00000 200 -2.7816 2.00000 201 -2.7517 2.00000 202 -2.6806 2.00000 203 -2.6166 2.00000 204 -2.5979 2.00000 205 -2.5921 2.00000 206 -2.5678 2.00000 207 -2.5250 2.00000 208 -2.5133 2.00000 209 -2.4286 2.00000 210 -2.3819 2.00000 211 -2.3576 2.00000 212 -2.2976 2.00000 213 -2.2975 2.00000 214 -2.2346 2.00000 215 -2.1508 2.00000 216 -2.1156 2.00000 217 -2.0761 2.00000 218 -2.0664 2.00000 219 -1.9988 2.00000 220 -1.9349 2.00000 221 -1.8968 2.00000 222 -1.8826 2.00000 223 -1.8360 2.00000 224 -1.7881 2.00000 225 -1.7824 2.00000 226 -1.7714 2.00000 227 -1.7561 2.00000 228 -1.7208 2.00000 229 -1.6925 2.00000 230 -1.6302 2.00000 231 -1.6215 2.00000 232 -1.5447 2.00000 233 -1.5429 2.00000 234 -1.4954 2.00000 235 -1.4863 2.00000 236 -1.4424 2.00000 237 -1.3466 2.00000 238 -1.3333 2.00000 239 -1.3258 2.00000 240 -1.2985 2.00000 241 -1.2377 2.00000 242 -1.2322 2.00000 243 -1.2258 2.00000 244 -1.2016 2.00000 245 -1.1922 2.00000 246 -1.1503 2.00000 247 -1.1344 2.00000 248 -1.1334 2.00000 249 -1.1107 2.00000 250 -1.0873 2.00000 251 -1.0786 2.00000 252 -1.0031 2.00000 253 -0.9964 2.00000 254 -0.9880 2.00000 255 -0.9863 2.00000 256 -0.9651 2.00000 257 -0.9430 2.00000 258 -0.9348 2.00000 259 -0.9095 2.00000 260 -0.8882 2.00000 261 -0.8832 2.00000 262 -0.8736 2.00000 263 -0.8647 2.00000 264 -0.8378 2.00000 265 -0.8353 2.00000 266 -0.8134 2.00000 267 -0.8108 2.00000 268 -0.7858 2.00000 269 -0.7641 2.00000 270 -0.7565 2.00000 271 -0.7273 2.00000 272 -0.7040 2.00000 273 -0.6922 2.00000 274 -0.6881 2.00000 275 -0.5941 2.00000 276 -0.5781 2.00000 277 -0.5765 2.00000 278 -0.5635 2.00000 279 -0.4255 2.00000 280 -0.3999 2.00000 281 4.6340 0.00000 282 5.7802 0.00000 283 5.9218 0.00000 284 6.3629 0.00000 285 6.4835 0.00000 286 6.5591 0.00000 287 6.5854 0.00000 288 6.7117 0.00000 289 6.7874 0.00000 290 6.8215 0.00000 291 7.0309 0.00000 292 7.0854 0.00000 293 7.0951 0.00000 294 7.1783 0.00000 295 7.2639 0.00000 296 7.2697 0.00000 297 7.3474 0.00000 298 7.4252 0.00000 299 7.4548 0.00000 300 7.5874 0.00000 301 7.6781 0.00000 302 7.6822 0.00000 303 7.7067 0.00000 304 7.7305 0.00000 305 7.8353 0.00000 306 7.8364 0.00000 307 7.8472 0.00000 308 7.8513 0.00000 309 7.8898 0.00000 310 7.9914 0.00000 311 8.0018 0.00000 312 8.0095 0.00000 313 8.0427 0.00000 314 8.1248 0.00000 315 8.1348 0.00000 316 8.1688 0.00000 317 8.1797 0.00000 318 8.2083 0.00000 319 8.2410 0.00000 320 8.2616 0.00000 321 8.2690 0.00000 322 8.2730 0.00000 323 8.3138 0.00000 324 8.3459 0.00000 325 8.4431 0.00000 326 8.4679 0.00000 327 8.5400 0.00000 328 8.5541 0.00000 329 8.5607 0.00000 330 8.6181 0.00000 331 8.6629 0.00000 332 8.6715 0.00000 333 8.6899 0.00000 334 8.7081 0.00000 335 8.7169 0.00000 336 8.7592 0.00000 337 8.7887 0.00000 338 8.8061 0.00000 339 8.8213 0.00000 340 8.8221 0.00000 341 8.8682 0.00000 342 8.8892 0.00000 343 8.9147 0.00000 344 9.0198 0.00000 345 9.0256 0.00000 346 9.0412 0.00000 347 9.0424 0.00000 348 9.0560 0.00000 349 9.1020 0.00000 350 9.1764 0.00000 351 9.1923 0.00000 352 9.2566 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0821 2.00000 2 -28.0820 2.00000 3 -27.7930 2.00000 4 -27.7930 2.00000 5 -27.5870 2.00000 6 -27.5870 2.00000 7 -27.5803 2.00000 8 -27.5803 2.00000 9 -23.4405 2.00000 10 -23.4327 2.00000 11 -23.3775 2.00000 12 -23.3727 2.00000 13 -23.1396 2.00000 14 -23.1304 2.00000 15 -23.0698 2.00000 16 -23.0644 2.00000 17 -20.2179 2.00000 18 -20.1992 2.00000 19 -19.8332 2.00000 20 -19.7979 2.00000 21 -19.7787 2.00000 22 -19.7764 2.00000 23 -19.7645 2.00000 24 -19.7344 2.00000 25 -19.7213 2.00000 26 -19.7066 2.00000 27 -19.6518 2.00000 28 -19.6512 2.00000 29 -19.6268 2.00000 30 -19.6264 2.00000 31 -19.5458 2.00000 32 -19.5448 2.00000 33 -19.5046 2.00000 34 -19.4868 2.00000 35 -19.4803 2.00000 36 -19.4452 2.00000 37 -19.2736 2.00000 38 -19.2528 2.00000 39 -19.2064 2.00000 40 -19.1997 2.00000 41 -19.1866 2.00000 42 -19.1685 2.00000 43 -19.1622 2.00000 44 -19.1567 2.00000 45 -19.1248 2.00000 46 -19.1147 2.00000 47 -19.0514 2.00000 48 -19.0481 2.00000 49 -19.0101 2.00000 50 -19.0048 2.00000 51 -18.9877 2.00000 52 -18.9648 2.00000 53 -18.9554 2.00000 54 -18.9500 2.00000 55 -18.9110 2.00000 56 -18.8877 2.00000 57 -18.8803 2.00000 58 -18.8794 2.00000 59 -18.8341 2.00000 60 -18.8077 2.00000 61 -18.7681 2.00000 62 -18.7409 2.00000 63 -13.4332 2.00000 64 -13.4330 2.00000 65 -13.0462 2.00000 66 -13.0455 2.00000 67 -12.9225 2.00000 68 -12.9220 2.00000 69 -12.7922 2.00000 70 -12.7917 2.00000 71 -11.6049 2.00000 72 -11.6044 2.00000 73 -11.5793 2.00000 74 -11.5786 2.00000 75 -11.5538 2.00000 76 -11.5537 2.00000 77 -11.3331 2.00000 78 -11.3331 2.00000 79 -11.2911 2.00000 80 -11.2901 2.00000 81 -11.2787 2.00000 82 -11.2780 2.00000 83 -11.1695 2.00000 84 -11.1693 2.00000 85 -11.1319 2.00000 86 -11.1319 2.00000 87 -11.1037 2.00000 88 -11.1036 2.00000 89 -11.0833 2.00000 90 -11.0828 2.00000 91 -11.0796 2.00000 92 -11.0793 2.00000 93 -11.0649 2.00000 94 -11.0649 2.00000 95 -9.4424 2.00000 96 -9.3526 2.00000 97 -9.2322 2.00000 98 -9.1261 2.00000 99 -9.0515 2.00000 100 -8.9231 2.00000 101 -8.8201 2.00000 102 -8.6994 2.00000 103 -8.1618 2.00000 104 -8.0971 2.00000 105 -7.7381 2.00000 106 -7.7279 2.00000 107 -7.6653 2.00000 108 -7.6401 2.00000 109 -7.6245 2.00000 110 -7.6194 2.00000 111 -7.5445 2.00000 112 -7.5302 2.00000 113 -7.4830 2.00000 114 -7.4804 2.00000 115 -7.4540 2.00000 116 -7.4532 2.00000 117 -7.4045 2.00000 118 -7.3963 2.00000 119 -7.3717 2.00000 120 -7.3711 2.00000 121 -7.1954 2.00000 122 -7.1431 2.00000 123 -7.1419 2.00000 124 -7.0943 2.00000 125 -7.0506 2.00000 126 -7.0011 2.00000 127 -6.9341 2.00000 128 -6.8907 2.00000 129 -6.7220 2.00000 130 -6.7059 2.00000 131 -6.6878 2.00000 132 -6.6324 2.00000 133 -6.5834 2.00000 134 -6.5358 2.00000 135 -6.5350 2.00000 136 -6.4882 2.00000 137 -6.4492 2.00000 138 -6.4134 2.00000 139 -6.3202 2.00000 140 -6.2733 2.00000 141 -6.2253 2.00000 142 -6.1960 2.00000 143 -6.0970 2.00000 144 -6.0950 2.00000 145 -5.9871 2.00000 146 -5.9535 2.00000 147 -5.7581 2.00000 148 -5.7264 2.00000 149 -5.3331 2.00000 150 -5.3182 2.00000 151 -5.1923 2.00000 152 -5.1483 2.00000 153 -5.1302 2.00000 154 -5.0861 2.00000 155 -4.9088 2.00000 156 -4.8960 2.00000 157 -4.7876 2.00000 158 -4.7471 2.00000 159 -4.6599 2.00000 160 -4.6286 2.00000 161 -4.4964 2.00000 162 -4.4547 2.00000 163 -4.4274 2.00000 164 -4.4145 2.00000 165 -4.3145 2.00000 166 -4.3125 2.00000 167 -4.1214 2.00000 168 -4.0925 2.00000 169 -3.7890 2.00000 170 -3.6996 2.00000 171 -3.6456 2.00000 172 -3.6028 2.00000 173 -3.5675 2.00000 174 -3.5466 2.00000 175 -3.5215 2.00000 176 -3.5158 2.00000 177 -3.4646 2.00000 178 -3.4614 2.00000 179 -3.4199 2.00000 180 -3.3890 2.00000 181 -3.3425 2.00000 182 -3.3238 2.00000 183 -3.2578 2.00000 184 -3.2575 2.00000 185 -3.2215 2.00000 186 -3.2018 2.00000 187 -3.1741 2.00000 188 -3.1395 2.00000 189 -3.1214 2.00000 190 -3.1019 2.00000 191 -3.0329 2.00000 192 -2.9910 2.00000 193 -2.9635 2.00000 194 -2.9418 2.00000 195 -2.9294 2.00000 196 -2.9091 2.00000 197 -2.8663 2.00000 198 -2.8519 2.00000 199 -2.8137 2.00000 200 -2.7620 2.00000 201 -2.7134 2.00000 202 -2.6869 2.00000 203 -2.6088 2.00000 204 -2.5964 2.00000 205 -2.5803 2.00000 206 -2.5719 2.00000 207 -2.5276 2.00000 208 -2.5126 2.00000 209 -2.4279 2.00000 210 -2.3956 2.00000 211 -2.3310 2.00000 212 -2.3268 2.00000 213 -2.2624 2.00000 214 -2.2529 2.00000 215 -2.1407 2.00000 216 -2.1075 2.00000 217 -2.0942 2.00000 218 -2.0413 2.00000 219 -2.0363 2.00000 220 -1.9572 2.00000 221 -1.9120 2.00000 222 -1.8991 2.00000 223 -1.8069 2.00000 224 -1.7938 2.00000 225 -1.7639 2.00000 226 -1.7430 2.00000 227 -1.7356 2.00000 228 -1.7227 2.00000 229 -1.7196 2.00000 230 -1.6379 2.00000 231 -1.6298 2.00000 232 -1.5332 2.00000 233 -1.5233 2.00000 234 -1.5186 2.00000 235 -1.4690 2.00000 236 -1.4518 2.00000 237 -1.3480 2.00000 238 -1.3186 2.00000 239 -1.3099 2.00000 240 -1.2927 2.00000 241 -1.2536 2.00000 242 -1.2390 2.00000 243 -1.2363 2.00000 244 -1.2047 2.00000 245 -1.1934 2.00000 246 -1.1510 2.00000 247 -1.1488 2.00000 248 -1.1293 2.00000 249 -1.0992 2.00000 250 -1.0889 2.00000 251 -1.0537 2.00000 252 -1.0366 2.00000 253 -1.0250 2.00000 254 -1.0055 2.00000 255 -0.9704 2.00000 256 -0.9577 2.00000 257 -0.9378 2.00000 258 -0.9367 2.00000 259 -0.9080 2.00000 260 -0.8953 2.00000 261 -0.8715 2.00000 262 -0.8714 2.00000 263 -0.8515 2.00000 264 -0.8320 2.00000 265 -0.8199 2.00000 266 -0.8026 2.00000 267 -0.7900 2.00000 268 -0.7888 2.00000 269 -0.7721 2.00000 270 -0.7714 2.00000 271 -0.7380 2.00000 272 -0.7314 2.00000 273 -0.6964 2.00000 274 -0.6836 2.00000 275 -0.6257 2.00000 276 -0.5786 2.00000 277 -0.5704 2.00000 278 -0.5152 2.00000 279 -0.4320 2.00000 280 -0.4174 2.00000 281 4.9584 0.00000 282 5.1925 0.00000 283 6.0691 0.00000 284 6.2167 0.00000 285 6.4868 0.00000 286 6.5992 0.00000 287 6.6363 0.00000 288 6.6656 0.00000 289 6.8476 0.00000 290 6.9061 0.00000 291 7.0824 0.00000 292 7.0999 0.00000 293 7.2234 0.00000 294 7.2639 0.00000 295 7.2822 0.00000 296 7.3297 0.00000 297 7.3603 0.00000 298 7.4702 0.00000 299 7.4798 0.00000 300 7.5375 0.00000 301 7.6371 0.00000 302 7.6725 0.00000 303 7.6919 0.00000 304 7.7359 0.00000 305 7.7390 0.00000 306 7.7894 0.00000 307 7.8507 0.00000 308 7.9045 0.00000 309 7.9300 0.00000 310 7.9406 0.00000 311 7.9708 0.00000 312 7.9990 0.00000 313 8.0069 0.00000 314 8.0785 0.00000 315 8.0942 0.00000 316 8.1575 0.00000 317 8.1635 0.00000 318 8.1646 0.00000 319 8.2258 0.00000 320 8.2530 0.00000 321 8.2986 0.00000 322 8.3078 0.00000 323 8.3901 0.00000 324 8.3941 0.00000 325 8.4054 0.00000 326 8.4483 0.00000 327 8.4808 0.00000 328 8.4849 0.00000 329 8.5463 0.00000 330 8.5688 0.00000 331 8.6011 0.00000 332 8.6298 0.00000 333 8.6597 0.00000 334 8.6710 0.00000 335 8.7368 0.00000 336 8.7451 0.00000 337 8.7593 0.00000 338 8.8139 0.00000 339 8.8649 0.00000 340 8.8831 0.00000 341 8.9372 0.00000 342 8.9486 0.00000 343 8.9808 0.00000 344 8.9871 0.00000 345 8.9949 0.00000 346 9.0064 0.00000 347 9.0827 0.00000 348 9.1499 0.00000 349 9.1715 0.00000 350 9.1798 0.00000 351 9.1835 0.00000 352 9.2113 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0821 2.00000 2 -28.0821 2.00000 3 -27.7930 2.00000 4 -27.7930 2.00000 5 -27.5871 2.00000 6 -27.5870 2.00000 7 -27.5804 2.00000 8 -27.5803 2.00000 9 -23.4397 2.00000 10 -23.4336 2.00000 11 -23.3785 2.00000 12 -23.3718 2.00000 13 -23.1401 2.00000 14 -23.1299 2.00000 15 -23.0693 2.00000 16 -23.0650 2.00000 17 -20.2180 2.00000 18 -20.1992 2.00000 19 -19.8327 2.00000 20 -19.7965 2.00000 21 -19.7783 2.00000 22 -19.7759 2.00000 23 -19.7658 2.00000 24 -19.7367 2.00000 25 -19.7234 2.00000 26 -19.7029 2.00000 27 -19.6531 2.00000 28 -19.6511 2.00000 29 -19.6300 2.00000 30 -19.6243 2.00000 31 -19.5473 2.00000 32 -19.5435 2.00000 33 -19.5037 2.00000 34 -19.4861 2.00000 35 -19.4813 2.00000 36 -19.4452 2.00000 37 -19.2687 2.00000 38 -19.2556 2.00000 39 -19.2136 2.00000 40 -19.1932 2.00000 41 -19.1899 2.00000 42 -19.1675 2.00000 43 -19.1612 2.00000 44 -19.1596 2.00000 45 -19.1220 2.00000 46 -19.1182 2.00000 47 -19.0518 2.00000 48 -19.0383 2.00000 49 -19.0119 2.00000 50 -19.0045 2.00000 51 -18.9956 2.00000 52 -18.9627 2.00000 53 -18.9560 2.00000 54 -18.9485 2.00000 55 -18.9114 2.00000 56 -18.8885 2.00000 57 -18.8796 2.00000 58 -18.8789 2.00000 59 -18.8341 2.00000 60 -18.8078 2.00000 61 -18.7684 2.00000 62 -18.7408 2.00000 63 -13.4338 2.00000 64 -13.4324 2.00000 65 -13.0468 2.00000 66 -13.0449 2.00000 67 -12.9229 2.00000 68 -12.9214 2.00000 69 -12.7937 2.00000 70 -12.7901 2.00000 71 -11.6051 2.00000 72 -11.6043 2.00000 73 -11.5791 2.00000 74 -11.5788 2.00000 75 -11.5539 2.00000 76 -11.5536 2.00000 77 -11.3332 2.00000 78 -11.3329 2.00000 79 -11.2912 2.00000 80 -11.2898 2.00000 81 -11.2788 2.00000 82 -11.2785 2.00000 83 -11.1736 2.00000 84 -11.1643 2.00000 85 -11.1352 2.00000 86 -11.1300 2.00000 87 -11.1054 2.00000 88 -11.1019 2.00000 89 -11.0847 2.00000 90 -11.0808 2.00000 91 -11.0798 2.00000 92 -11.0796 2.00000 93 -11.0651 2.00000 94 -11.0648 2.00000 95 -9.4687 2.00000 96 -9.2789 2.00000 97 -9.2409 2.00000 98 -9.1221 2.00000 99 -9.0958 2.00000 100 -8.9032 2.00000 101 -8.8940 2.00000 102 -8.6357 2.00000 103 -8.1613 2.00000 104 -8.1010 2.00000 105 -7.7302 2.00000 106 -7.7270 2.00000 107 -7.6955 2.00000 108 -7.6352 2.00000 109 -7.6336 2.00000 110 -7.6162 2.00000 111 -7.5502 2.00000 112 -7.5120 2.00000 113 -7.4735 2.00000 114 -7.4676 2.00000 115 -7.4647 2.00000 116 -7.4430 2.00000 117 -7.4256 2.00000 118 -7.3849 2.00000 119 -7.3626 2.00000 120 -7.3591 2.00000 121 -7.2138 2.00000 122 -7.1868 2.00000 123 -7.1579 2.00000 124 -7.0723 2.00000 125 -7.0175 2.00000 126 -6.9803 2.00000 127 -6.9451 2.00000 128 -6.8606 2.00000 129 -6.8165 2.00000 130 -6.7501 2.00000 131 -6.6129 2.00000 132 -6.5967 2.00000 133 -6.5865 2.00000 134 -6.5434 2.00000 135 -6.5077 2.00000 136 -6.4998 2.00000 137 -6.4552 2.00000 138 -6.4273 2.00000 139 -6.3419 2.00000 140 -6.2567 2.00000 141 -6.2258 2.00000 142 -6.1893 2.00000 143 -6.1054 2.00000 144 -6.0908 2.00000 145 -5.9955 2.00000 146 -5.9424 2.00000 147 -5.7502 2.00000 148 -5.7354 2.00000 149 -5.3625 2.00000 150 -5.2739 2.00000 151 -5.1942 2.00000 152 -5.1706 2.00000 153 -5.1167 2.00000 154 -5.0880 2.00000 155 -4.9345 2.00000 156 -4.8752 2.00000 157 -4.7791 2.00000 158 -4.7243 2.00000 159 -4.6875 2.00000 160 -4.6211 2.00000 161 -4.5090 2.00000 162 -4.4731 2.00000 163 -4.4248 2.00000 164 -4.3909 2.00000 165 -4.3207 2.00000 166 -4.3168 2.00000 167 -4.1228 2.00000 168 -4.0904 2.00000 169 -3.8037 2.00000 170 -3.6702 2.00000 171 -3.6680 2.00000 172 -3.6148 2.00000 173 -3.5545 2.00000 174 -3.5460 2.00000 175 -3.5230 2.00000 176 -3.5091 2.00000 177 -3.4799 2.00000 178 -3.4290 2.00000 179 -3.4152 2.00000 180 -3.4021 2.00000 181 -3.3736 2.00000 182 -3.2991 2.00000 183 -3.2675 2.00000 184 -3.2648 2.00000 185 -3.2120 2.00000 186 -3.2035 2.00000 187 -3.1603 2.00000 188 -3.1476 2.00000 189 -3.1325 2.00000 190 -3.0875 2.00000 191 -3.0254 2.00000 192 -3.0206 2.00000 193 -2.9688 2.00000 194 -2.9503 2.00000 195 -2.8975 2.00000 196 -2.8959 2.00000 197 -2.8797 2.00000 198 -2.8582 2.00000 199 -2.7650 2.00000 200 -2.7596 2.00000 201 -2.7218 2.00000 202 -2.6712 2.00000 203 -2.6147 2.00000 204 -2.6000 2.00000 205 -2.5995 2.00000 206 -2.5727 2.00000 207 -2.5464 2.00000 208 -2.4876 2.00000 209 -2.4241 2.00000 210 -2.4052 2.00000 211 -2.3757 2.00000 212 -2.2857 2.00000 213 -2.2621 2.00000 214 -2.2425 2.00000 215 -2.1632 2.00000 216 -2.1017 2.00000 217 -2.0890 2.00000 218 -2.0514 2.00000 219 -2.0206 2.00000 220 -1.9513 2.00000 221 -1.8873 2.00000 222 -1.8855 2.00000 223 -1.8203 2.00000 224 -1.8021 2.00000 225 -1.7869 2.00000 226 -1.7857 2.00000 227 -1.7433 2.00000 228 -1.7272 2.00000 229 -1.6904 2.00000 230 -1.6440 2.00000 231 -1.6146 2.00000 232 -1.5259 2.00000 233 -1.5249 2.00000 234 -1.5197 2.00000 235 -1.4823 2.00000 236 -1.4376 2.00000 237 -1.3403 2.00000 238 -1.3223 2.00000 239 -1.3104 2.00000 240 -1.2949 2.00000 241 -1.2899 2.00000 242 -1.2266 2.00000 243 -1.2223 2.00000 244 -1.2221 2.00000 245 -1.1910 2.00000 246 -1.1602 2.00000 247 -1.1522 2.00000 248 -1.1095 2.00000 249 -1.1055 2.00000 250 -1.0557 2.00000 251 -1.0447 2.00000 252 -1.0354 2.00000 253 -1.0078 2.00000 254 -0.9946 2.00000 255 -0.9870 2.00000 256 -0.9770 2.00000 257 -0.9617 2.00000 258 -0.9323 2.00000 259 -0.8959 2.00000 260 -0.8876 2.00000 261 -0.8852 2.00000 262 -0.8695 2.00000 263 -0.8590 2.00000 264 -0.8480 2.00000 265 -0.8309 2.00000 266 -0.8137 2.00000 267 -0.8020 2.00000 268 -0.7782 2.00000 269 -0.7552 2.00000 270 -0.7411 2.00000 271 -0.7377 2.00000 272 -0.7304 2.00000 273 -0.7068 2.00000 274 -0.6837 2.00000 275 -0.6226 2.00000 276 -0.5910 2.00000 277 -0.5676 2.00000 278 -0.5296 2.00000 279 -0.4235 2.00000 280 -0.4089 2.00000 281 5.1443 0.00000 282 5.3582 0.00000 283 5.4754 0.00000 284 6.0814 0.00000 285 6.4570 0.00000 286 6.6120 0.00000 287 6.7803 0.00000 288 6.8522 0.00000 289 6.9320 0.00000 290 6.9561 0.00000 291 7.0735 0.00000 292 7.1346 0.00000 293 7.2900 0.00000 294 7.3029 0.00000 295 7.3226 0.00000 296 7.3625 0.00000 297 7.3634 0.00000 298 7.4671 0.00000 299 7.4673 0.00000 300 7.4939 0.00000 301 7.5254 0.00000 302 7.6683 0.00000 303 7.7193 0.00000 304 7.7682 0.00000 305 7.8002 0.00000 306 7.8217 0.00000 307 7.8309 0.00000 308 7.8730 0.00000 309 7.9199 0.00000 310 7.9214 0.00000 311 7.9740 0.00000 312 7.9800 0.00000 313 8.0021 0.00000 314 8.0176 0.00000 315 8.0957 0.00000 316 8.1050 0.00000 317 8.1562 0.00000 318 8.2171 0.00000 319 8.2296 0.00000 320 8.2513 0.00000 321 8.2801 0.00000 322 8.2986 0.00000 323 8.3633 0.00000 324 8.3876 0.00000 325 8.4280 0.00000 326 8.4536 0.00000 327 8.4693 0.00000 328 8.5450 0.00000 329 8.5575 0.00000 330 8.6055 0.00000 331 8.6198 0.00000 332 8.6221 0.00000 333 8.6285 0.00000 334 8.6840 0.00000 335 8.7161 0.00000 336 8.7313 0.00000 337 8.7941 0.00000 338 8.7999 0.00000 339 8.8038 0.00000 340 8.8292 0.00000 341 8.8386 0.00000 342 8.8475 0.00000 343 8.9267 0.00000 344 8.9479 0.00000 345 8.9944 0.00000 346 9.0134 0.00000 347 9.0187 0.00000 348 9.1602 0.00000 349 9.1974 0.00000 350 9.2112 0.00000 351 9.2162 0.00000 352 9.2281 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0821 2.00000 2 -28.0820 2.00000 3 -27.7930 2.00000 4 -27.7930 2.00000 5 -27.5871 2.00000 6 -27.5870 2.00000 7 -27.5804 2.00000 8 -27.5803 2.00000 9 -23.4410 2.00000 10 -23.4316 2.00000 11 -23.3765 2.00000 12 -23.3735 2.00000 13 -23.1394 2.00000 14 -23.1312 2.00000 15 -23.0704 2.00000 16 -23.0640 2.00000 17 -20.2096 2.00000 18 -20.2081 2.00000 19 -19.8487 2.00000 20 -19.7941 2.00000 21 -19.7843 2.00000 22 -19.7672 2.00000 23 -19.7611 2.00000 24 -19.7271 2.00000 25 -19.7147 2.00000 26 -19.7089 2.00000 27 -19.6526 2.00000 28 -19.6471 2.00000 29 -19.6276 2.00000 30 -19.6274 2.00000 31 -19.5458 2.00000 32 -19.5427 2.00000 33 -19.5117 2.00000 34 -19.5014 2.00000 35 -19.4780 2.00000 36 -19.4304 2.00000 37 -19.2763 2.00000 38 -19.2478 2.00000 39 -19.2058 2.00000 40 -19.2003 2.00000 41 -19.1859 2.00000 42 -19.1691 2.00000 43 -19.1601 2.00000 44 -19.1549 2.00000 45 -19.1296 2.00000 46 -19.1004 2.00000 47 -19.0445 2.00000 48 -19.0443 2.00000 49 -19.0433 2.00000 50 -18.9965 2.00000 51 -18.9942 2.00000 52 -18.9582 2.00000 53 -18.9546 2.00000 54 -18.9499 2.00000 55 -18.9144 2.00000 56 -18.8895 2.00000 57 -18.8810 2.00000 58 -18.8810 2.00000 59 -18.8336 2.00000 60 -18.8067 2.00000 61 -18.7679 2.00000 62 -18.7408 2.00000 63 -13.4377 2.00000 64 -13.4366 2.00000 65 -13.0397 2.00000 66 -13.0388 2.00000 67 -12.9235 2.00000 68 -12.9205 2.00000 69 -12.7940 2.00000 70 -12.7893 2.00000 71 -11.6055 2.00000 72 -11.6047 2.00000 73 -11.5800 2.00000 74 -11.5784 2.00000 75 -11.5570 2.00000 76 -11.5564 2.00000 77 -11.3335 2.00000 78 -11.3332 2.00000 79 -11.2922 2.00000 80 -11.2885 2.00000 81 -11.2790 2.00000 82 -11.2776 2.00000 83 -11.1746 2.00000 84 -11.1659 2.00000 85 -11.1357 2.00000 86 -11.1284 2.00000 87 -11.1053 2.00000 88 -11.1019 2.00000 89 -11.0832 2.00000 90 -11.0815 2.00000 91 -11.0803 2.00000 92 -11.0798 2.00000 93 -11.0652 2.00000 94 -11.0637 2.00000 95 -9.3971 2.00000 96 -9.2213 2.00000 97 -9.2050 2.00000 98 -9.1956 2.00000 99 -9.0107 2.00000 100 -8.9641 2.00000 101 -8.9424 2.00000 102 -8.7591 2.00000 103 -8.1436 2.00000 104 -8.1186 2.00000 105 -7.7980 2.00000 106 -7.7211 2.00000 107 -7.6686 2.00000 108 -7.6649 2.00000 109 -7.5928 2.00000 110 -7.5690 2.00000 111 -7.5545 2.00000 112 -7.5420 2.00000 113 -7.5219 2.00000 114 -7.4971 2.00000 115 -7.4542 2.00000 116 -7.4523 2.00000 117 -7.4488 2.00000 118 -7.3824 2.00000 119 -7.3720 2.00000 120 -7.2883 2.00000 121 -7.2290 2.00000 122 -7.1737 2.00000 123 -7.1449 2.00000 124 -7.1021 2.00000 125 -7.0062 2.00000 126 -6.9018 2.00000 127 -6.8897 2.00000 128 -6.8884 2.00000 129 -6.7445 2.00000 130 -6.7115 2.00000 131 -6.6942 2.00000 132 -6.6366 2.00000 133 -6.5646 2.00000 134 -6.5508 2.00000 135 -6.5478 2.00000 136 -6.4882 2.00000 137 -6.3630 2.00000 138 -6.3403 2.00000 139 -6.3401 2.00000 140 -6.2895 2.00000 141 -6.2854 2.00000 142 -6.1764 2.00000 143 -6.1497 2.00000 144 -6.1385 2.00000 145 -5.9659 2.00000 146 -5.9659 2.00000 147 -5.7568 2.00000 148 -5.7112 2.00000 149 -5.3492 2.00000 150 -5.2823 2.00000 151 -5.1927 2.00000 152 -5.1367 2.00000 153 -5.0938 2.00000 154 -5.0805 2.00000 155 -4.9771 2.00000 156 -4.8780 2.00000 157 -4.8247 2.00000 158 -4.6930 2.00000 159 -4.6246 2.00000 160 -4.6132 2.00000 161 -4.5551 2.00000 162 -4.4709 2.00000 163 -4.4375 2.00000 164 -4.3843 2.00000 165 -4.3044 2.00000 166 -4.2631 2.00000 167 -4.1975 2.00000 168 -4.1734 2.00000 169 -3.7668 2.00000 170 -3.7553 2.00000 171 -3.7073 2.00000 172 -3.5942 2.00000 173 -3.5683 2.00000 174 -3.5531 2.00000 175 -3.4718 2.00000 176 -3.4318 2.00000 177 -3.4294 2.00000 178 -3.4030 2.00000 179 -3.3831 2.00000 180 -3.3734 2.00000 181 -3.3089 2.00000 182 -3.2758 2.00000 183 -3.2396 2.00000 184 -3.2137 2.00000 185 -3.2006 2.00000 186 -3.1807 2.00000 187 -3.1519 2.00000 188 -3.1373 2.00000 189 -3.0981 2.00000 190 -3.0838 2.00000 191 -3.0823 2.00000 192 -3.0405 2.00000 193 -2.9822 2.00000 194 -2.9542 2.00000 195 -2.9513 2.00000 196 -2.8734 2.00000 197 -2.8607 2.00000 198 -2.8563 2.00000 199 -2.8245 2.00000 200 -2.8153 2.00000 201 -2.7411 2.00000 202 -2.6722 2.00000 203 -2.6662 2.00000 204 -2.6491 2.00000 205 -2.6474 2.00000 206 -2.6013 2.00000 207 -2.5657 2.00000 208 -2.5533 2.00000 209 -2.4011 2.00000 210 -2.3880 2.00000 211 -2.3224 2.00000 212 -2.2891 2.00000 213 -2.2645 2.00000 214 -2.2616 2.00000 215 -2.2101 2.00000 216 -2.1419 2.00000 217 -2.1235 2.00000 218 -2.0101 2.00000 219 -1.9482 2.00000 220 -1.9103 2.00000 221 -1.9029 2.00000 222 -1.8254 2.00000 223 -1.8147 2.00000 224 -1.7879 2.00000 225 -1.7733 2.00000 226 -1.7662 2.00000 227 -1.7243 2.00000 228 -1.6709 2.00000 229 -1.6465 2.00000 230 -1.6446 2.00000 231 -1.6174 2.00000 232 -1.6017 2.00000 233 -1.5408 2.00000 234 -1.5366 2.00000 235 -1.5004 2.00000 236 -1.4643 2.00000 237 -1.3455 2.00000 238 -1.3237 2.00000 239 -1.3064 2.00000 240 -1.2762 2.00000 241 -1.2502 2.00000 242 -1.2444 2.00000 243 -1.2100 2.00000 244 -1.2084 2.00000 245 -1.1906 2.00000 246 -1.1591 2.00000 247 -1.1171 2.00000 248 -1.1103 2.00000 249 -1.1023 2.00000 250 -1.0990 2.00000 251 -1.0788 2.00000 252 -1.0256 2.00000 253 -0.9867 2.00000 254 -0.9852 2.00000 255 -0.9766 2.00000 256 -0.9688 2.00000 257 -0.9514 2.00000 258 -0.9259 2.00000 259 -0.9238 2.00000 260 -0.9145 2.00000 261 -0.9061 2.00000 262 -0.8782 2.00000 263 -0.8718 2.00000 264 -0.8492 2.00000 265 -0.8420 2.00000 266 -0.8229 2.00000 267 -0.8131 2.00000 268 -0.8076 2.00000 269 -0.7882 2.00000 270 -0.7853 2.00000 271 -0.7746 2.00000 272 -0.6954 2.00000 273 -0.6952 2.00000 274 -0.6746 2.00000 275 -0.5961 2.00000 276 -0.5793 2.00000 277 -0.5692 2.00000 278 -0.5602 2.00000 279 -0.4294 2.00000 280 -0.3924 2.00000 281 5.1949 0.00000 282 5.4371 0.00000 283 6.1613 0.00000 284 6.2072 0.00000 285 6.2240 0.00000 286 6.4341 0.00000 287 6.7649 0.00000 288 6.7936 0.00000 289 6.8438 0.00000 290 6.8565 0.00000 291 6.9316 0.00000 292 7.0341 0.00000 293 7.0589 0.00000 294 7.1287 0.00000 295 7.1578 0.00000 296 7.2665 0.00000 297 7.3636 0.00000 298 7.3668 0.00000 299 7.3909 0.00000 300 7.5920 0.00000 301 7.6165 0.00000 302 7.6342 0.00000 303 7.6970 0.00000 304 7.7047 0.00000 305 7.7279 0.00000 306 7.7739 0.00000 307 7.7881 0.00000 308 7.8267 0.00000 309 7.9564 0.00000 310 7.9727 0.00000 311 7.9875 0.00000 312 8.0158 0.00000 313 8.0511 0.00000 314 8.0742 0.00000 315 8.0973 0.00000 316 8.1478 0.00000 317 8.2081 0.00000 318 8.2236 0.00000 319 8.2421 0.00000 320 8.2649 0.00000 321 8.3045 0.00000 322 8.3406 0.00000 323 8.3945 0.00000 324 8.4433 0.00000 325 8.4632 0.00000 326 8.4924 0.00000 327 8.5685 0.00000 328 8.5740 0.00000 329 8.5783 0.00000 330 8.6409 0.00000 331 8.6831 0.00000 332 8.7280 0.00000 333 8.7560 0.00000 334 8.7756 0.00000 335 8.8127 0.00000 336 8.8236 0.00000 337 8.8550 0.00000 338 8.8701 0.00000 339 8.8715 0.00000 340 8.8927 0.00000 341 8.8977 0.00000 342 8.9001 0.00000 343 8.9305 0.00000 344 8.9568 0.00000 345 8.9885 0.00000 346 9.0686 0.00000 347 9.0730 0.00000 348 9.0932 0.00000 349 9.1138 0.00000 350 9.1420 0.00000 351 9.1667 0.00000 352 9.2128 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0821 2.00000 2 -28.0820 2.00000 3 -27.7930 2.00000 4 -27.7930 2.00000 5 -27.5870 2.00000 6 -27.5870 2.00000 7 -27.5803 2.00000 8 -27.5803 2.00000 9 -23.4402 2.00000 10 -23.4324 2.00000 11 -23.3774 2.00000 12 -23.3726 2.00000 13 -23.1399 2.00000 14 -23.1307 2.00000 15 -23.0700 2.00000 16 -23.0645 2.00000 17 -20.2097 2.00000 18 -20.2083 2.00000 19 -19.8499 2.00000 20 -19.7885 2.00000 21 -19.7789 2.00000 22 -19.7768 2.00000 23 -19.7638 2.00000 24 -19.7204 2.00000 25 -19.7152 2.00000 26 -19.7126 2.00000 27 -19.6507 2.00000 28 -19.6499 2.00000 29 -19.6282 2.00000 30 -19.6278 2.00000 31 -19.5451 2.00000 32 -19.5443 2.00000 33 -19.5109 2.00000 34 -19.5009 2.00000 35 -19.4776 2.00000 36 -19.4313 2.00000 37 -19.2712 2.00000 38 -19.2529 2.00000 39 -19.2065 2.00000 40 -19.1995 2.00000 41 -19.1873 2.00000 42 -19.1681 2.00000 43 -19.1596 2.00000 44 -19.1578 2.00000 45 -19.1272 2.00000 46 -19.1030 2.00000 47 -19.0484 2.00000 48 -19.0373 2.00000 49 -19.0297 2.00000 50 -19.0216 2.00000 51 -18.9807 2.00000 52 -18.9622 2.00000 53 -18.9543 2.00000 54 -18.9503 2.00000 55 -18.9138 2.00000 56 -18.8889 2.00000 57 -18.8812 2.00000 58 -18.8806 2.00000 59 -18.8337 2.00000 60 -18.8071 2.00000 61 -18.7680 2.00000 62 -18.7408 2.00000 63 -13.4371 2.00000 64 -13.4371 2.00000 65 -13.0395 2.00000 66 -13.0390 2.00000 67 -12.9222 2.00000 68 -12.9218 2.00000 69 -12.7916 2.00000 70 -12.7915 2.00000 71 -11.6054 2.00000 72 -11.6050 2.00000 73 -11.5796 2.00000 74 -11.5789 2.00000 75 -11.5568 2.00000 76 -11.5566 2.00000 77 -11.3334 2.00000 78 -11.3333 2.00000 79 -11.2911 2.00000 80 -11.2902 2.00000 81 -11.2787 2.00000 82 -11.2779 2.00000 83 -11.1706 2.00000 84 -11.1703 2.00000 85 -11.1318 2.00000 86 -11.1318 2.00000 87 -11.1036 2.00000 88 -11.1035 2.00000 89 -11.0826 2.00000 90 -11.0822 2.00000 91 -11.0802 2.00000 92 -11.0800 2.00000 93 -11.0645 2.00000 94 -11.0644 2.00000 95 -9.3988 2.00000 96 -9.2105 2.00000 97 -9.2038 2.00000 98 -9.1935 2.00000 99 -9.0163 2.00000 100 -8.9733 2.00000 101 -8.9461 2.00000 102 -8.7521 2.00000 103 -8.1434 2.00000 104 -8.1190 2.00000 105 -7.8049 2.00000 106 -7.7022 2.00000 107 -7.6798 2.00000 108 -7.6512 2.00000 109 -7.6035 2.00000 110 -7.5931 2.00000 111 -7.5628 2.00000 112 -7.5503 2.00000 113 -7.5049 2.00000 114 -7.5043 2.00000 115 -7.4591 2.00000 116 -7.4293 2.00000 117 -7.4253 2.00000 118 -7.3969 2.00000 119 -7.3504 2.00000 120 -7.2899 2.00000 121 -7.2229 2.00000 122 -7.1765 2.00000 123 -7.1595 2.00000 124 -7.1122 2.00000 125 -7.0162 2.00000 126 -6.8976 2.00000 127 -6.8954 2.00000 128 -6.8768 2.00000 129 -6.7393 2.00000 130 -6.7133 2.00000 131 -6.7033 2.00000 132 -6.6468 2.00000 133 -6.5602 2.00000 134 -6.5453 2.00000 135 -6.5255 2.00000 136 -6.5230 2.00000 137 -6.3492 2.00000 138 -6.3489 2.00000 139 -6.3116 2.00000 140 -6.3032 2.00000 141 -6.2805 2.00000 142 -6.1646 2.00000 143 -6.1603 2.00000 144 -6.1485 2.00000 145 -5.9766 2.00000 146 -5.9519 2.00000 147 -5.7472 2.00000 148 -5.7230 2.00000 149 -5.3245 2.00000 150 -5.2950 2.00000 151 -5.1891 2.00000 152 -5.1359 2.00000 153 -5.1063 2.00000 154 -5.0956 2.00000 155 -4.9326 2.00000 156 -4.9314 2.00000 157 -4.7740 2.00000 158 -4.7331 2.00000 159 -4.6273 2.00000 160 -4.6183 2.00000 161 -4.5063 2.00000 162 -4.4773 2.00000 163 -4.4353 2.00000 164 -4.4168 2.00000 165 -4.2998 2.00000 166 -4.2724 2.00000 167 -4.2085 2.00000 168 -4.1670 2.00000 169 -3.7661 2.00000 170 -3.7588 2.00000 171 -3.6962 2.00000 172 -3.5867 2.00000 173 -3.5816 2.00000 174 -3.5460 2.00000 175 -3.4865 2.00000 176 -3.4302 2.00000 177 -3.4154 2.00000 178 -3.4126 2.00000 179 -3.3812 2.00000 180 -3.3716 2.00000 181 -3.3323 2.00000 182 -3.2515 2.00000 183 -3.2308 2.00000 184 -3.2078 2.00000 185 -3.1887 2.00000 186 -3.1830 2.00000 187 -3.1512 2.00000 188 -3.1507 2.00000 189 -3.1215 2.00000 190 -3.0795 2.00000 191 -3.0664 2.00000 192 -3.0464 2.00000 193 -2.9713 2.00000 194 -2.9314 2.00000 195 -2.9247 2.00000 196 -2.8943 2.00000 197 -2.8540 2.00000 198 -2.8351 2.00000 199 -2.8163 2.00000 200 -2.8156 2.00000 201 -2.7538 2.00000 202 -2.7394 2.00000 203 -2.6585 2.00000 204 -2.6584 2.00000 205 -2.6249 2.00000 206 -2.6088 2.00000 207 -2.5718 2.00000 208 -2.5552 2.00000 209 -2.3912 2.00000 210 -2.3634 2.00000 211 -2.3180 2.00000 212 -2.3135 2.00000 213 -2.2657 2.00000 214 -2.2341 2.00000 215 -2.2312 2.00000 216 -2.1423 2.00000 217 -2.1125 2.00000 218 -2.0274 2.00000 219 -1.9652 2.00000 220 -1.9199 2.00000 221 -1.8866 2.00000 222 -1.8278 2.00000 223 -1.8035 2.00000 224 -1.7974 2.00000 225 -1.7858 2.00000 226 -1.7799 2.00000 227 -1.7276 2.00000 228 -1.6842 2.00000 229 -1.6382 2.00000 230 -1.6298 2.00000 231 -1.6113 2.00000 232 -1.6020 2.00000 233 -1.5589 2.00000 234 -1.5184 2.00000 235 -1.4751 2.00000 236 -1.4603 2.00000 237 -1.3457 2.00000 238 -1.3091 2.00000 239 -1.3001 2.00000 240 -1.2868 2.00000 241 -1.2858 2.00000 242 -1.2375 2.00000 243 -1.2227 2.00000 244 -1.1994 2.00000 245 -1.1987 2.00000 246 -1.1519 2.00000 247 -1.1375 2.00000 248 -1.1214 2.00000 249 -1.1063 2.00000 250 -1.0696 2.00000 251 -1.0599 2.00000 252 -1.0400 2.00000 253 -1.0150 2.00000 254 -0.9889 2.00000 255 -0.9753 2.00000 256 -0.9654 2.00000 257 -0.9544 2.00000 258 -0.9229 2.00000 259 -0.9040 2.00000 260 -0.8946 2.00000 261 -0.8743 2.00000 262 -0.8657 2.00000 263 -0.8538 2.00000 264 -0.8435 2.00000 265 -0.8321 2.00000 266 -0.8319 2.00000 267 -0.8221 2.00000 268 -0.8177 2.00000 269 -0.8086 2.00000 270 -0.8001 2.00000 271 -0.7539 2.00000 272 -0.7350 2.00000 273 -0.6875 2.00000 274 -0.6775 2.00000 275 -0.6302 2.00000 276 -0.5823 2.00000 277 -0.5697 2.00000 278 -0.5100 2.00000 279 -0.4276 2.00000 280 -0.4154 2.00000 281 5.3471 0.00000 282 5.7165 0.00000 283 5.7664 0.00000 284 5.8064 0.00000 285 6.3572 0.00000 286 6.4798 0.00000 287 6.6204 0.00000 288 6.7194 0.00000 289 6.8673 0.00000 290 6.8915 0.00000 291 7.0668 0.00000 292 7.0992 0.00000 293 7.1363 0.00000 294 7.1703 0.00000 295 7.2031 0.00000 296 7.3189 0.00000 297 7.3655 0.00000 298 7.4276 0.00000 299 7.5018 0.00000 300 7.5343 0.00000 301 7.5419 0.00000 302 7.6306 0.00000 303 7.6324 0.00000 304 7.7431 0.00000 305 7.7960 0.00000 306 7.7977 0.00000 307 7.8878 0.00000 308 7.9015 0.00000 309 7.9174 0.00000 310 7.9410 0.00000 311 7.9441 0.00000 312 8.0205 0.00000 313 8.0346 0.00000 314 8.0687 0.00000 315 8.0973 0.00000 316 8.1457 0.00000 317 8.1604 0.00000 318 8.1728 0.00000 319 8.1930 0.00000 320 8.2625 0.00000 321 8.3426 0.00000 322 8.3939 0.00000 323 8.4180 0.00000 324 8.4470 0.00000 325 8.4621 0.00000 326 8.4753 0.00000 327 8.4837 0.00000 328 8.5328 0.00000 329 8.5777 0.00000 330 8.6053 0.00000 331 8.6231 0.00000 332 8.6565 0.00000 333 8.6596 0.00000 334 8.7325 0.00000 335 8.7727 0.00000 336 8.7851 0.00000 337 8.8133 0.00000 338 8.8176 0.00000 339 8.8497 0.00000 340 8.8642 0.00000 341 8.9157 0.00000 342 8.9559 0.00000 343 9.0218 0.00000 344 9.0254 0.00000 345 9.0786 0.00000 346 9.0887 0.00000 347 9.0936 0.00000 348 9.1282 0.00000 349 9.1477 0.00000 350 9.1958 0.00000 351 9.2252 0.00000 352 9.2449 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0821 2.00000 2 -28.0820 2.00000 3 -27.7930 2.00000 4 -27.7930 2.00000 5 -27.5871 2.00000 6 -27.5870 2.00000 7 -27.5804 2.00000 8 -27.5803 2.00000 9 -23.4393 2.00000 10 -23.4333 2.00000 11 -23.3784 2.00000 12 -23.3717 2.00000 13 -23.1404 2.00000 14 -23.1301 2.00000 15 -23.0695 2.00000 16 -23.0651 2.00000 17 -20.2098 2.00000 18 -20.2083 2.00000 19 -19.8500 2.00000 20 -19.7800 2.00000 21 -19.7786 2.00000 22 -19.7781 2.00000 23 -19.7708 2.00000 24 -19.7249 2.00000 25 -19.7183 2.00000 26 -19.7043 2.00000 27 -19.6520 2.00000 28 -19.6494 2.00000 29 -19.6310 2.00000 30 -19.6260 2.00000 31 -19.5477 2.00000 32 -19.5425 2.00000 33 -19.5096 2.00000 34 -19.5010 2.00000 35 -19.4773 2.00000 36 -19.4320 2.00000 37 -19.2652 2.00000 38 -19.2565 2.00000 39 -19.2142 2.00000 40 -19.1930 2.00000 41 -19.1894 2.00000 42 -19.1668 2.00000 43 -19.1606 2.00000 44 -19.1590 2.00000 45 -19.1248 2.00000 46 -19.1058 2.00000 47 -19.0511 2.00000 48 -19.0382 2.00000 49 -19.0285 2.00000 50 -19.0023 2.00000 51 -18.9928 2.00000 52 -18.9637 2.00000 53 -18.9557 2.00000 54 -18.9512 2.00000 55 -18.9140 2.00000 56 -18.8881 2.00000 57 -18.8814 2.00000 58 -18.8798 2.00000 59 -18.8332 2.00000 60 -18.8075 2.00000 61 -18.7681 2.00000 62 -18.7408 2.00000 63 -13.4376 2.00000 64 -13.4367 2.00000 65 -13.0393 2.00000 66 -13.0392 2.00000 67 -12.9230 2.00000 68 -12.9209 2.00000 69 -12.7940 2.00000 70 -12.7892 2.00000 71 -11.6053 2.00000 72 -11.6052 2.00000 73 -11.5808 2.00000 74 -11.5777 2.00000 75 -11.5568 2.00000 76 -11.5566 2.00000 77 -11.3336 2.00000 78 -11.3331 2.00000 79 -11.2914 2.00000 80 -11.2897 2.00000 81 -11.2785 2.00000 82 -11.2785 2.00000 83 -11.1751 2.00000 84 -11.1650 2.00000 85 -11.1351 2.00000 86 -11.1297 2.00000 87 -11.1058 2.00000 88 -11.1014 2.00000 89 -11.0835 2.00000 90 -11.0810 2.00000 91 -11.0810 2.00000 92 -11.0795 2.00000 93 -11.0652 2.00000 94 -11.0637 2.00000 95 -9.4001 2.00000 96 -9.2042 2.00000 97 -9.1994 2.00000 98 -9.1887 2.00000 99 -9.0303 2.00000 100 -8.9707 2.00000 101 -8.9545 2.00000 102 -8.7460 2.00000 103 -8.1438 2.00000 104 -8.1197 2.00000 105 -7.8107 2.00000 106 -7.6874 2.00000 107 -7.6736 2.00000 108 -7.6469 2.00000 109 -7.6229 2.00000 110 -7.5958 2.00000 111 -7.5747 2.00000 112 -7.5437 2.00000 113 -7.5114 2.00000 114 -7.4837 2.00000 115 -7.4751 2.00000 116 -7.4311 2.00000 117 -7.4095 2.00000 118 -7.4072 2.00000 119 -7.3187 2.00000 120 -7.2977 2.00000 121 -7.2181 2.00000 122 -7.1833 2.00000 123 -7.1696 2.00000 124 -7.1308 2.00000 125 -7.0073 2.00000 126 -6.8941 2.00000 127 -6.8779 2.00000 128 -6.8716 2.00000 129 -6.7575 2.00000 130 -6.7213 2.00000 131 -6.7123 2.00000 132 -6.6080 2.00000 133 -6.6000 2.00000 134 -6.5825 2.00000 135 -6.5262 2.00000 136 -6.4820 2.00000 137 -6.3483 2.00000 138 -6.3298 2.00000 139 -6.3190 2.00000 140 -6.3012 2.00000 141 -6.2736 2.00000 142 -6.1916 2.00000 143 -6.1517 2.00000 144 -6.1393 2.00000 145 -5.9909 2.00000 146 -5.9350 2.00000 147 -5.7401 2.00000 148 -5.7356 2.00000 149 -5.3378 2.00000 150 -5.2477 2.00000 151 -5.1847 2.00000 152 -5.1456 2.00000 153 -5.1402 2.00000 154 -5.0792 2.00000 155 -4.9592 2.00000 156 -4.9222 2.00000 157 -4.7924 2.00000 158 -4.6815 2.00000 159 -4.6808 2.00000 160 -4.5871 2.00000 161 -4.4860 2.00000 162 -4.4802 2.00000 163 -4.4694 2.00000 164 -4.4115 2.00000 165 -4.2930 2.00000 166 -4.2794 2.00000 167 -4.2095 2.00000 168 -4.1729 2.00000 169 -3.7638 2.00000 170 -3.7546 2.00000 171 -3.7108 2.00000 172 -3.6138 2.00000 173 -3.5606 2.00000 174 -3.5177 2.00000 175 -3.4869 2.00000 176 -3.4210 2.00000 177 -3.4119 2.00000 178 -3.4028 2.00000 179 -3.3813 2.00000 180 -3.3751 2.00000 181 -3.2905 2.00000 182 -3.2861 2.00000 183 -3.2580 2.00000 184 -3.2179 2.00000 185 -3.2143 2.00000 186 -3.1574 2.00000 187 -3.1262 2.00000 188 -3.1108 2.00000 189 -3.0996 2.00000 190 -3.0973 2.00000 191 -3.0733 2.00000 192 -3.0510 2.00000 193 -3.0105 2.00000 194 -2.9581 2.00000 195 -2.9444 2.00000 196 -2.8680 2.00000 197 -2.8639 2.00000 198 -2.8325 2.00000 199 -2.8110 2.00000 200 -2.8015 2.00000 201 -2.7363 2.00000 202 -2.7184 2.00000 203 -2.6717 2.00000 204 -2.6620 2.00000 205 -2.6394 2.00000 206 -2.5837 2.00000 207 -2.5728 2.00000 208 -2.5500 2.00000 209 -2.4293 2.00000 210 -2.3498 2.00000 211 -2.3375 2.00000 212 -2.2882 2.00000 213 -2.2696 2.00000 214 -2.2422 2.00000 215 -2.2159 2.00000 216 -2.1446 2.00000 217 -2.1071 2.00000 218 -2.0399 2.00000 219 -1.9517 2.00000 220 -1.9223 2.00000 221 -1.9117 2.00000 222 -1.8308 2.00000 223 -1.8068 2.00000 224 -1.7992 2.00000 225 -1.7906 2.00000 226 -1.7721 2.00000 227 -1.7247 2.00000 228 -1.6929 2.00000 229 -1.6483 2.00000 230 -1.6093 2.00000 231 -1.6088 2.00000 232 -1.6038 2.00000 233 -1.5591 2.00000 234 -1.5213 2.00000 235 -1.4849 2.00000 236 -1.4349 2.00000 237 -1.3451 2.00000 238 -1.3209 2.00000 239 -1.3059 2.00000 240 -1.2910 2.00000 241 -1.2724 2.00000 242 -1.2603 2.00000 243 -1.2508 2.00000 244 -1.1912 2.00000 245 -1.1795 2.00000 246 -1.1669 2.00000 247 -1.1412 2.00000 248 -1.1245 2.00000 249 -1.0975 2.00000 250 -1.0750 2.00000 251 -1.0394 2.00000 252 -1.0268 2.00000 253 -0.9944 2.00000 254 -0.9802 2.00000 255 -0.9729 2.00000 256 -0.9631 2.00000 257 -0.9357 2.00000 258 -0.9258 2.00000 259 -0.9075 2.00000 260 -0.9037 2.00000 261 -0.8912 2.00000 262 -0.8828 2.00000 263 -0.8605 2.00000 264 -0.8529 2.00000 265 -0.8443 2.00000 266 -0.8166 2.00000 267 -0.8159 2.00000 268 -0.8084 2.00000 269 -0.8039 2.00000 270 -0.7807 2.00000 271 -0.7710 2.00000 272 -0.7206 2.00000 273 -0.6976 2.00000 274 -0.6777 2.00000 275 -0.6373 2.00000 276 -0.5962 2.00000 277 -0.5632 2.00000 278 -0.5233 2.00000 279 -0.4133 2.00000 280 -0.4130 2.00000 281 5.4407 0.00000 282 5.6829 0.00000 283 5.9023 0.00000 284 5.9715 0.00000 285 6.0161 0.00000 286 6.2141 0.00000 287 6.5121 0.00000 288 6.6798 0.00000 289 6.8856 0.00000 290 6.9272 0.00000 291 7.1113 0.00000 292 7.1299 0.00000 293 7.1821 0.00000 294 7.3221 0.00000 295 7.3425 0.00000 296 7.3526 0.00000 297 7.3652 0.00000 298 7.4280 0.00000 299 7.4476 0.00000 300 7.5408 0.00000 301 7.5585 0.00000 302 7.7378 0.00000 303 7.7488 0.00000 304 7.7570 0.00000 305 7.7774 0.00000 306 7.8157 0.00000 307 7.8203 0.00000 308 7.8712 0.00000 309 7.8885 0.00000 310 7.9382 0.00000 311 8.0116 0.00000 312 8.0548 0.00000 313 8.0668 0.00000 314 8.0723 0.00000 315 8.1039 0.00000 316 8.1124 0.00000 317 8.1577 0.00000 318 8.2284 0.00000 319 8.2287 0.00000 320 8.2438 0.00000 321 8.2644 0.00000 322 8.2744 0.00000 323 8.3289 0.00000 324 8.3372 0.00000 325 8.4328 0.00000 326 8.4717 0.00000 327 8.5066 0.00000 328 8.5707 0.00000 329 8.5719 0.00000 330 8.5758 0.00000 331 8.6250 0.00000 332 8.6600 0.00000 333 8.6630 0.00000 334 8.7072 0.00000 335 8.7526 0.00000 336 8.7544 0.00000 337 8.7990 0.00000 338 8.8304 0.00000 339 8.8731 0.00000 340 8.8862 0.00000 341 8.8938 0.00000 342 8.8993 0.00000 343 8.9626 0.00000 344 9.0297 0.00000 345 9.0553 0.00000 346 9.0652 0.00000 347 9.1730 0.00000 348 9.1736 0.00000 349 9.2035 0.00000 350 9.2249 0.00000 351 9.2564 0.00000 352 9.2722 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.130 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.130 -2.147 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.750 0.000 -0.000 -16.503 0.000 -0.000 -0.000 -0.001 0.000 -16.753 0.001 0.000 -16.507 0.001 -0.002 -0.003 -0.000 0.001 -16.754 -0.000 0.001 -16.507 -0.000 -0.000 -16.503 0.000 -0.000 -16.253 0.000 -0.000 -0.000 -0.001 0.000 -16.507 0.001 0.000 -16.257 0.001 -0.002 -0.003 -0.000 0.001 -16.507 -0.000 0.001 -16.257 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.002 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.010 -0.041 0.000 0.010 0.041 0.000 0.000 0.001 -0.001 0.001 -0.007 0.218 0.000 0.079 0.059 0.000 -0.071 -0.036 0.000 0.000 0.000 -0.001 -0.003 0.000 0.000 3.456 0.000 0.000 -1.416 0.000 0.000 0.039 0.005 0.000 0.000 0.000 -0.010 0.079 0.000 3.208 -0.014 0.000 -1.211 0.022 0.000 0.000 0.035 -0.008 -0.005 -0.041 0.059 0.000 -0.014 3.200 0.000 0.022 -1.203 0.000 0.000 -0.024 -0.013 0.001 0.000 0.000 -1.416 0.000 0.000 1.387 0.000 -0.000 -0.030 -0.005 0.000 0.000 0.000 0.010 -0.071 0.000 -1.211 0.022 0.000 1.224 -0.031 0.000 0.000 -0.030 0.011 0.005 0.041 -0.036 0.000 0.022 -1.203 -0.000 -0.031 1.216 0.000 0.000 0.018 0.012 0.002 0.000 0.000 0.039 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.035 -0.024 0.000 -0.030 0.018 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.008 -0.013 0.000 0.011 0.012 0.000 0.000 0.001 0.002 -0.000 0.001 -0.003 0.000 -0.005 0.001 0.000 0.005 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2987239 Edisp (eV): -12.60778 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.85177 1156.85177 1156.85177 Ewald -5410.16763 -8144.87191 -7447.94941 0.00000 -0.00000 373.06890 Hartree 5802.04174 3983.19010 4279.91397 0.00000 -0.00002 314.38390 E(xc) -2509.60632 -2514.40350 -2511.54727 0.00016 0.00002 0.90724 Local -8671.19546 -4311.26137 -5152.21206 0.00164 -0.00002 -694.69140 n-local -687.74639 -696.50780 -690.25088 -0.01433 -0.00004 -2.32918 augment 157.02384 169.06570 158.37738 -0.00021 0.00050 1.59941 Kinetic 10175.30102 10373.22651 10221.89224 0.06320 0.00285 6.23783 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.58620 -14.69982 -13.87853 -0.00000 0.00000 0.42097 ------------------------------------------------------------------------------------- Total -1.08363 0.58967 1.19721 0.00000 0.00000 -0.40233 in kB -1.16317 0.63296 1.28509 0.00000 0.00000 -0.43186 external pressure = 0.25 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.61 direct lattice vectors reciprocal lattice vectors 19.724499911 0.000000000 -0.183976509 0.050743270 -0.062551083 0.004813813 9.862249956 7.993466732 -0.091988254 0.000000000 0.125102166 0.000000000 -0.898879568 0.000000000 9.475250789 0.000985258 0.000000000 0.105631571 length of vectors 19.725357895 12.695193831 9.517791865 0.080688848 0.125102166 0.105636166 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.309E-05 0.572E+02 0.127E+03 0.122E-10 -.575E+02 0.982E+00 -.136E-19 0.318E+00 -.239E-02 0.330E-06 -.519E-02 0.128E+03 -.309E-05 -.572E+02 -.127E+03 -.116E-10 0.575E+02 -.982E+00 0.136E-19 -.318E+00 0.239E-02 -.330E-06 0.519E-02 -.142E+03 0.530E-05 0.789E+02 0.142E+03 0.902E-11 -.785E+02 0.620E+00 0.169E-20 -.377E+00 -.320E-02 -.739E-06 -.356E-02 0.142E+03 -.530E-05 -.789E+02 -.142E+03 0.426E-11 0.785E+02 -.620E+00 -.169E-20 0.377E+00 0.320E-02 0.739E-06 0.356E-02 -.318E+02 -.728E+02 -.690E+02 0.312E+02 0.723E+02 0.694E+02 0.532E+00 0.480E+00 -.364E+00 -.461E-02 -.627E-02 0.552E-02 0.318E+02 -.728E+02 0.690E+02 -.312E+02 0.723E+02 -.694E+02 -.532E+00 0.480E+00 0.364E+00 0.461E-02 -.627E-02 -.552E-02 0.318E+02 0.728E+02 0.690E+02 -.312E+02 -.723E+02 -.694E+02 -.532E+00 -.480E+00 0.364E+00 0.461E-02 0.627E-02 -.552E-02 -.318E+02 0.728E+02 -.690E+02 0.312E+02 -.723E+02 0.694E+02 0.532E+00 -.480E+00 -.364E+00 -.461E-02 0.627E-02 0.552E-02 -.759E-12 -.938E-14 -.212E-11 0.299E-12 -.121E-12 -.198E-12 0.396E-25 0.000E+00 0.646E-26 0.463E-12 0.334E-12 0.147E-12 0.585E-14 0.127E-12 -.360E-15 0.366E-12 0.152E-12 -.245E-13 0.242E-26 0.000E+00 -.129E-25 -.419E-12 -.680E-12 -.890E-12 -.388E-13 -.405E-13 -.108E-13 -.479E-12 -.128E-12 -.210E-12 0.414E-24 0.000E+00 -.207E-24 0.727E-12 0.368E-12 0.246E-12 -.456E-12 -.475E-12 0.190E-11 -.104E-12 0.327E-12 0.523E-12 0.187E-24 0.000E+00 0.000E+00 -.696E-12 -.618E-12 0.385E-12 0.351E+01 -.110E+01 0.228E+01 -.343E+01 0.134E+01 -.261E+01 -.645E-01 -.197E+00 0.376E+00 0.244E-03 0.140E-02 -.103E-02 -.351E+01 -.110E+01 -.228E+01 0.343E+01 0.134E+01 0.261E+01 0.645E-01 -.197E+00 -.376E+00 -.244E-03 0.140E-02 0.103E-02 -.351E+01 0.110E+01 -.228E+01 0.343E+01 -.134E+01 0.261E+01 0.645E-01 0.197E+00 -.376E+00 -.244E-03 -.140E-02 0.103E-02 0.351E+01 0.110E+01 0.228E+01 -.343E+01 -.134E+01 -.261E+01 -.645E-01 0.197E+00 0.376E+00 0.244E-03 -.140E-02 -.103E-02 -.532E+02 0.557E+00 -.862E+01 0.520E+02 -.275E+01 0.869E+01 0.123E+01 0.235E+01 -.148E+00 -.751E-02 -.547E-04 -.180E-02 0.532E+02 0.557E+00 0.862E+01 -.520E+02 -.275E+01 -.869E+01 -.123E+01 0.235E+01 0.148E+00 0.751E-02 -.550E-04 0.179E-02 0.532E+02 -.557E+00 0.862E+01 -.520E+02 0.275E+01 -.869E+01 -.123E+01 -.235E+01 0.148E+00 0.751E-02 0.547E-04 0.180E-02 -.532E+02 -.557E+00 -.862E+01 0.520E+02 0.275E+01 0.869E+01 0.123E+01 -.235E+01 -.148E+00 -.751E-02 0.550E-04 -.179E-02 0.562E+02 -.107E+02 0.179E+01 -.588E+02 0.120E+02 -.163E+01 0.244E+01 -.153E+01 -.218E+00 0.220E-02 0.690E-02 0.100E-02 -.562E+02 -.107E+02 -.179E+01 0.588E+02 0.120E+02 0.163E+01 -.244E+01 -.153E+01 0.218E+00 -.220E-02 0.690E-02 -.100E-02 -.562E+02 0.107E+02 -.179E+01 0.588E+02 -.120E+02 0.163E+01 -.244E+01 0.153E+01 0.218E+00 -.220E-02 -.690E-02 -.100E-02 0.562E+02 0.107E+02 0.179E+01 -.588E+02 -.120E+02 -.163E+01 0.244E+01 0.153E+01 -.218E+00 0.220E-02 -.690E-02 0.100E-02 -.108E+02 0.156E-05 -.504E+02 0.104E+02 0.214E-11 0.507E+02 0.372E+00 0.542E-19 -.277E+00 -.521E-02 -.526E-06 -.777E-02 0.108E+02 -.156E-05 0.504E+02 -.104E+02 -.146E-11 -.507E+02 -.372E+00 -.542E-19 0.277E+00 0.521E-02 0.526E-06 0.777E-02 0.151E+02 0.183E-05 0.451E+02 -.154E+02 0.548E-12 -.456E+02 0.201E+00 0.000E+00 0.576E+00 -.794E-03 -.516E-06 0.220E-02 -.151E+02 -.183E-05 -.451E+02 0.154E+02 0.160E-12 0.456E+02 -.201E+00 0.000E+00 -.576E+00 0.794E-03 0.516E-06 -.220E-02 0.223E+02 -.799E+02 0.337E+02 -.225E+02 0.800E+02 -.342E+02 0.301E+00 -.994E-01 0.414E+00 -.315E-02 -.290E-02 -.133E-02 -.223E+02 -.799E+02 -.337E+02 0.225E+02 0.800E+02 0.342E+02 -.301E+00 -.994E-01 -.414E+00 0.315E-02 -.290E-02 0.133E-02 -.223E+02 0.799E+02 -.337E+02 0.225E+02 -.800E+02 0.342E+02 -.301E+00 0.994E-01 -.414E+00 0.315E-02 0.290E-02 0.133E-02 0.223E+02 0.799E+02 0.337E+02 -.225E+02 -.800E+02 -.342E+02 0.301E+00 0.994E-01 0.414E+00 -.315E-02 0.290E-02 -.133E-02 0.198E+02 -.223E+03 0.106E+03 -.304E+02 0.258E+03 -.127E+03 0.107E+02 -.352E+02 0.206E+02 -.652E-04 0.943E-02 -.305E-03 -.198E+02 -.223E+03 -.106E+03 0.304E+02 0.258E+03 0.127E+03 -.107E+02 -.352E+02 -.206E+02 0.646E-04 0.943E-02 0.307E-03 -.198E+02 0.223E+03 -.106E+03 0.304E+02 -.258E+03 0.127E+03 -.107E+02 0.352E+02 -.206E+02 0.652E-04 -.943E-02 0.305E-03 0.198E+02 0.223E+03 0.106E+03 -.304E+02 -.258E+03 -.127E+03 0.107E+02 0.352E+02 0.206E+02 -.646E-04 -.943E-02 -.307E-03 0.117E+02 0.222E+03 0.107E+03 -.207E+02 -.259E+03 -.130E+03 0.911E+01 0.372E+02 0.224E+02 -.406E-02 -.689E-03 0.261E-03 -.117E+02 0.222E+03 -.107E+03 0.207E+02 -.259E+03 0.130E+03 -.911E+01 0.372E+02 -.224E+02 0.406E-02 -.689E-03 -.262E-03 -.117E+02 -.222E+03 -.107E+03 0.207E+02 0.259E+03 0.130E+03 -.911E+01 -.372E+02 -.224E+02 0.406E-02 0.689E-03 -.261E-03 0.117E+02 -.222E+03 0.107E+03 -.207E+02 0.259E+03 -.130E+03 0.911E+01 -.372E+02 0.224E+02 -.406E-02 0.689E-03 0.262E-03 0.366E+02 0.136E+02 -.236E+03 -.506E+02 -.150E+02 0.277E+03 0.141E+02 0.138E+01 -.412E+02 -.614E-02 -.147E-02 0.137E-02 -.366E+02 0.136E+02 0.236E+03 0.506E+02 -.150E+02 -.277E+03 -.141E+02 0.138E+01 0.412E+02 0.614E-02 -.147E-02 -.137E-02 -.366E+02 -.136E+02 0.236E+03 0.506E+02 0.150E+02 -.277E+03 -.141E+02 -.138E+01 0.412E+02 0.614E-02 0.147E-02 -.137E-02 0.366E+02 -.136E+02 -.236E+03 -.506E+02 0.150E+02 0.277E+03 0.141E+02 -.138E+01 -.412E+02 -.614E-02 0.147E-02 0.137E-02 -.866E+01 -.202E+03 0.101E+03 0.199E+00 0.236E+03 -.117E+03 0.852E+01 -.340E+02 0.164E+02 0.101E-02 0.102E-02 -.396E-02 0.866E+01 -.202E+03 -.101E+03 -.199E+00 0.236E+03 0.117E+03 -.852E+01 -.340E+02 -.164E+02 -.101E-02 0.102E-02 0.396E-02 0.866E+01 0.202E+03 -.101E+03 -.199E+00 -.236E+03 0.117E+03 -.852E+01 0.340E+02 -.164E+02 -.101E-02 -.102E-02 0.396E-02 -.866E+01 0.202E+03 0.101E+03 0.199E+00 -.236E+03 -.117E+03 0.852E+01 0.340E+02 0.164E+02 0.101E-02 -.102E-02 -.396E-02 0.159E+01 0.185E+03 0.109E+03 -.106E+02 -.217E+03 -.125E+03 0.913E+01 0.322E+02 0.168E+02 -.602E-02 0.429E-02 -.890E-02 -.159E+01 0.185E+03 -.109E+03 0.106E+02 -.217E+03 0.125E+03 -.913E+01 0.322E+02 -.168E+02 0.602E-02 0.429E-02 0.890E-02 -.159E+01 -.185E+03 -.109E+03 0.106E+02 0.217E+03 0.125E+03 -.913E+01 -.322E+02 -.168E+02 0.602E-02 -.429E-02 0.890E-02 0.159E+01 -.185E+03 0.109E+03 -.106E+02 0.217E+03 -.125E+03 0.913E+01 -.322E+02 0.168E+02 -.602E-02 -.429E-02 -.890E-02 0.207E+02 -.247E+02 -.210E+03 -.328E+02 0.268E+02 0.249E+03 0.122E+02 -.212E+01 -.385E+02 -.953E-02 0.809E-02 -.508E-02 -.207E+02 -.247E+02 0.210E+03 0.328E+02 0.268E+02 -.249E+03 -.122E+02 -.212E+01 0.385E+02 0.953E-02 0.809E-02 0.508E-02 -.207E+02 0.247E+02 0.210E+03 0.328E+02 -.268E+02 -.249E+03 -.122E+02 0.212E+01 0.385E+02 0.953E-02 -.809E-02 0.508E-02 0.207E+02 0.247E+02 -.210E+03 -.328E+02 -.268E+02 0.249E+03 0.122E+02 0.212E+01 -.385E+02 -.953E-02 -.809E-02 -.508E-02 -.243E+03 -.515E+02 -.119E+02 0.283E+03 0.586E+02 0.159E+02 -.402E+02 -.719E+01 -.398E+01 -.266E-02 0.223E-02 0.389E-02 0.243E+03 -.515E+02 0.119E+02 -.283E+03 0.586E+02 -.159E+02 0.402E+02 -.719E+01 0.398E+01 0.266E-02 0.223E-02 -.389E-02 0.243E+03 0.515E+02 0.119E+02 -.283E+03 -.586E+02 -.159E+02 0.402E+02 0.719E+01 0.398E+01 0.266E-02 -.223E-02 -.389E-02 -.243E+03 0.515E+02 -.119E+02 0.283E+03 -.586E+02 0.159E+02 -.402E+02 0.719E+01 -.398E+01 -.266E-02 -.223E-02 0.389E-02 -.279E+03 0.134E+02 0.549E+01 0.326E+03 -.151E+02 -.465E+01 -.470E+02 0.172E+01 -.901E+00 -.236E-02 0.555E-02 -.385E-02 0.279E+03 0.134E+02 -.549E+01 -.326E+03 -.151E+02 0.465E+01 0.470E+02 0.172E+01 0.901E+00 0.236E-02 0.555E-02 0.385E-02 0.279E+03 -.134E+02 -.549E+01 -.326E+03 0.151E+02 0.465E+01 0.470E+02 -.172E+01 0.901E+00 0.236E-02 -.555E-02 0.385E-02 -.279E+03 -.134E+02 0.549E+01 0.326E+03 0.151E+02 -.465E+01 -.470E+02 -.172E+01 -.901E+00 -.236E-02 -.555E-02 -.385E-02 0.678E+01 0.111E-04 -.111E+03 -.333E+02 -.201E-11 0.851E+02 0.262E+02 0.000E+00 0.255E+02 -.197E-02 0.472E-06 -.153E-01 -.678E+01 -.111E-04 0.111E+03 0.333E+02 0.281E-11 -.851E+02 -.262E+02 0.000E+00 -.255E+02 0.197E-02 -.472E-06 0.153E-01 0.494E-01 0.470E-05 -.111E+03 -.262E+01 0.187E-12 0.781E+02 0.255E+01 -.271E-19 0.328E+02 -.627E-02 0.402E-06 -.120E-02 -.494E-01 -.470E-05 0.111E+03 0.262E+01 -.903E-12 -.781E+02 -.255E+01 0.271E-19 -.328E+02 0.627E-02 -.402E-06 0.120E-02 0.247E+02 0.534E+02 -.908E+01 -.298E+02 -.201E+02 0.958E+00 0.506E+01 -.334E+02 0.813E+01 -.250E-02 -.391E-02 -.350E-02 -.247E+02 0.534E+02 0.908E+01 0.298E+02 -.201E+02 -.958E+00 -.506E+01 -.334E+02 -.813E+01 0.250E-02 -.391E-02 0.350E-02 -.247E+02 -.534E+02 0.908E+01 0.298E+02 0.201E+02 -.958E+00 -.506E+01 0.334E+02 -.813E+01 0.250E-02 0.391E-02 0.350E-02 0.247E+02 -.534E+02 -.908E+01 -.298E+02 0.201E+02 0.958E+00 0.506E+01 0.334E+02 0.813E+01 -.250E-02 0.391E-02 -.350E-02 0.204E+02 -.111E+03 0.158E+03 -.559E+02 0.105E+03 -.176E+03 0.356E+02 0.623E+01 0.180E+02 -.202E-02 -.154E-02 -.592E-02 -.204E+02 -.111E+03 -.158E+03 0.559E+02 0.105E+03 0.176E+03 -.356E+02 0.623E+01 -.180E+02 0.202E-02 -.154E-02 0.592E-02 -.204E+02 0.111E+03 -.158E+03 0.559E+02 -.105E+03 0.176E+03 -.356E+02 -.623E+01 -.180E+02 0.202E-02 0.154E-02 0.592E-02 0.204E+02 0.111E+03 0.158E+03 -.559E+02 -.105E+03 -.176E+03 0.356E+02 -.623E+01 0.180E+02 -.202E-02 0.154E-02 -.592E-02 -.754E+01 0.692E+02 0.108E+03 -.176E+02 -.421E+02 -.120E+03 0.252E+02 -.272E+02 0.122E+02 -.742E-02 0.123E-01 -.321E-02 0.754E+01 0.692E+02 -.108E+03 0.176E+02 -.421E+02 0.120E+03 -.252E+02 -.272E+02 -.122E+02 0.742E-02 0.123E-01 0.321E-02 0.754E+01 -.692E+02 -.108E+03 0.176E+02 0.421E+02 0.120E+03 -.252E+02 0.272E+02 -.122E+02 0.742E-02 -.123E-01 0.321E-02 -.754E+01 -.692E+02 0.108E+03 -.176E+02 0.421E+02 -.120E+03 0.252E+02 0.272E+02 0.122E+02 -.742E-02 -.123E-01 -.321E-02 -.237E+02 0.268E+02 -.263E+02 0.447E+02 -.410E+01 0.388E+02 -.210E+02 -.226E+02 -.125E+02 0.318E-03 0.398E-02 -.601E-02 0.237E+02 0.268E+02 0.263E+02 -.447E+02 -.410E+01 -.388E+02 0.210E+02 -.226E+02 0.125E+02 -.319E-03 0.398E-02 0.601E-02 0.237E+02 -.268E+02 0.263E+02 -.447E+02 0.410E+01 -.388E+02 0.210E+02 0.226E+02 0.125E+02 -.318E-03 -.398E-02 0.601E-02 -.237E+02 -.268E+02 -.263E+02 0.447E+02 0.410E+01 0.388E+02 -.210E+02 0.226E+02 -.125E+02 0.319E-03 -.398E-02 -.601E-02 0.387E+02 0.205E-06 -.541E+02 -.659E+02 -.161E-11 0.305E+02 0.272E+02 0.000E+00 0.236E+02 -.648E-02 0.427E-06 0.117E-01 -.387E+02 -.205E-06 0.541E+02 0.659E+02 0.195E-11 -.305E+02 -.272E+02 0.000E+00 -.236E+02 0.648E-02 -.427E-06 -.117E-01 -.754E+02 0.461E-05 -.827E+01 0.835E+02 0.226E-12 0.710E+01 -.788E+01 0.000E+00 0.131E+01 -.159E-02 0.234E-07 -.115E-02 0.754E+02 -.461E-05 0.827E+01 -.835E+02 -.700E-13 -.710E+01 0.788E+01 0.000E+00 -.131E+01 0.159E-02 -.234E-07 0.115E-02 0.254E+01 0.529E-06 -.974E+02 -.323E+01 -.391E-12 0.106E+03 0.658E+00 -.169E-20 -.837E+01 -.587E-03 0.875E-07 -.103E-02 -.254E+01 -.529E-06 0.974E+02 0.323E+01 0.509E-12 -.106E+03 -.658E+00 0.169E-20 0.837E+01 0.587E-03 -.875E-07 0.103E-02 -.512E+02 0.311E-05 -.391E+02 0.576E+02 -.132E-12 0.421E+02 -.656E+01 -.169E-20 -.291E+01 -.134E-02 0.101E-06 0.315E-03 0.512E+02 -.311E-05 0.391E+02 -.576E+02 0.220E-13 -.421E+02 0.656E+01 0.169E-20 0.291E+01 0.134E-02 -.101E-06 -.315E-03 0.505E+02 -.174E-06 -.882E+02 -.559E+02 -.984E-13 0.947E+02 0.542E+01 -.212E-21 -.646E+01 -.941E-03 0.397E-07 0.953E-03 -.505E+02 0.174E-06 0.882E+02 0.559E+02 -.398E-13 -.947E+02 -.542E+01 0.212E-21 0.646E+01 0.941E-03 -.397E-07 -.953E-03 -.356E+02 0.289E+02 -.477E+02 0.400E+02 -.310E+02 0.528E+02 -.439E+01 0.205E+01 -.503E+01 0.125E-03 -.350E-04 0.473E-03 0.356E+02 0.289E+02 0.477E+02 -.400E+02 -.310E+02 -.528E+02 0.439E+01 0.205E+01 0.503E+01 -.125E-03 -.349E-04 -.473E-03 0.356E+02 -.289E+02 0.477E+02 -.400E+02 0.310E+02 -.528E+02 0.439E+01 -.205E+01 0.503E+01 -.125E-03 0.350E-04 -.473E-03 -.356E+02 -.289E+02 -.477E+02 0.400E+02 0.310E+02 0.528E+02 -.439E+01 -.205E+01 -.503E+01 0.125E-03 0.349E-04 0.473E-03 0.407E+02 0.655E+02 0.203E+02 -.449E+02 -.716E+02 -.226E+02 0.422E+01 0.609E+01 0.225E+01 0.539E-04 0.103E-02 0.538E-03 -.407E+02 0.655E+02 -.203E+02 0.449E+02 -.716E+02 0.226E+02 -.422E+01 0.609E+01 -.225E+01 -.539E-04 0.103E-02 -.538E-03 -.407E+02 -.655E+02 -.203E+02 0.449E+02 0.716E+02 0.226E+02 -.422E+01 -.609E+01 -.225E+01 -.539E-04 -.103E-02 -.538E-03 0.407E+02 -.655E+02 0.203E+02 -.449E+02 0.716E+02 -.226E+02 0.422E+01 -.609E+01 0.225E+01 0.539E-04 -.103E-02 0.538E-03 -.629E+02 -.182E+02 0.469E+02 0.699E+02 0.178E+02 -.505E+02 -.699E+01 0.437E+00 0.354E+01 -.129E-02 -.216E-03 -.526E-03 0.629E+02 -.182E+02 -.469E+02 -.699E+02 0.178E+02 0.505E+02 0.699E+01 0.437E+00 -.354E+01 0.129E-02 -.216E-03 0.526E-03 0.629E+02 0.182E+02 -.469E+02 -.699E+02 -.178E+02 0.505E+02 0.699E+01 -.437E+00 -.354E+01 0.129E-02 0.216E-03 0.526E-03 -.629E+02 0.182E+02 0.469E+02 0.699E+02 -.178E+02 -.505E+02 -.699E+01 -.437E+00 0.354E+01 -.129E-02 0.216E-03 -.526E-03 -.191E+02 -.457E+02 -.223E+02 0.204E+02 0.492E+02 0.290E+02 -.135E+01 -.350E+01 -.677E+01 -.245E-03 -.371E-03 -.799E-03 0.191E+02 -.457E+02 0.223E+02 -.204E+02 0.492E+02 -.290E+02 0.135E+01 -.350E+01 0.677E+01 0.245E-03 -.371E-03 0.799E-03 0.191E+02 0.457E+02 0.223E+02 -.204E+02 -.492E+02 -.290E+02 0.135E+01 0.350E+01 0.677E+01 0.245E-03 0.371E-03 0.799E-03 -.191E+02 0.457E+02 -.223E+02 0.204E+02 -.492E+02 0.290E+02 -.135E+01 0.350E+01 -.677E+01 -.245E-03 0.371E-03 -.799E-03 -.631E+02 0.361E+02 0.480E+02 0.696E+02 -.385E+02 -.523E+02 -.658E+01 0.239E+01 0.432E+01 0.141E-03 0.119E-02 -.170E-03 0.631E+02 0.361E+02 -.480E+02 -.696E+02 -.385E+02 0.523E+02 0.658E+01 0.239E+01 -.432E+01 -.141E-03 0.119E-02 0.170E-03 0.631E+02 -.361E+02 -.480E+02 -.696E+02 0.385E+02 0.523E+02 0.658E+01 -.239E+01 -.432E+01 -.141E-03 -.119E-02 0.170E-03 -.631E+02 -.361E+02 0.480E+02 0.696E+02 0.385E+02 -.523E+02 -.658E+01 -.239E+01 0.432E+01 0.141E-03 -.119E-02 -.170E-03 0.415E+00 0.562E+02 -.274E+02 -.143E+01 -.614E+02 0.337E+02 0.109E+01 0.529E+01 -.623E+01 0.113E-03 0.101E-02 0.998E-03 -.415E+00 0.562E+02 0.274E+02 0.143E+01 -.614E+02 -.337E+02 -.109E+01 0.529E+01 0.623E+01 -.113E-03 0.101E-02 -.998E-03 -.415E+00 -.562E+02 0.274E+02 0.143E+01 0.614E+02 -.337E+02 -.109E+01 -.529E+01 0.623E+01 -.113E-03 -.101E-02 -.998E-03 0.415E+00 -.562E+02 -.274E+02 -.143E+01 0.614E+02 0.337E+02 0.109E+01 -.529E+01 -.623E+01 0.113E-03 -.101E-02 0.998E-03 -.583E+01 0.795E+02 -.204E+01 0.672E+01 -.874E+02 0.131E+01 -.894E+00 0.774E+01 0.687E+00 -.157E-03 0.139E-02 -.333E-03 0.583E+01 0.795E+02 0.204E+01 -.672E+01 -.874E+02 -.131E+01 0.894E+00 0.774E+01 -.687E+00 0.157E-03 0.139E-02 0.333E-03 0.583E+01 -.795E+02 0.204E+01 -.672E+01 0.874E+02 -.131E+01 0.894E+00 -.774E+01 -.687E+00 0.157E-03 -.139E-02 0.333E-03 -.583E+01 -.795E+02 -.204E+01 0.672E+01 0.874E+02 0.131E+01 -.894E+00 -.774E+01 0.687E+00 -.157E-03 -.139E-02 -.333E-03 0.449E+02 -.107E+02 0.199E+02 -.517E+02 0.123E+02 -.235E+02 0.680E+01 -.167E+01 0.365E+01 -.884E-03 0.960E-03 -.696E-03 -.449E+02 -.107E+02 -.199E+02 0.517E+02 0.123E+02 0.235E+02 -.680E+01 -.167E+01 -.365E+01 0.884E-03 0.960E-03 0.696E-03 -.449E+02 0.107E+02 -.199E+02 0.517E+02 -.123E+02 0.235E+02 -.680E+01 0.167E+01 -.365E+01 0.884E-03 -.960E-03 0.696E-03 0.449E+02 0.107E+02 0.199E+02 -.517E+02 -.123E+02 -.235E+02 0.680E+01 0.167E+01 0.365E+01 -.884E-03 -.960E-03 -.696E-03 -.582E+02 -.331E-05 0.123E+02 0.653E+02 -.293E-12 -.145E+02 -.709E+01 0.000E+00 0.218E+01 -.132E-02 0.929E-07 0.130E-02 0.582E+02 0.331E-05 -.123E+02 -.653E+02 0.347E-12 0.145E+02 0.709E+01 0.000E+00 -.218E+01 0.132E-02 -.929E-07 -.130E-02 0.158E+02 0.339E-06 -.797E+02 -.164E+02 0.688E-13 0.878E+02 0.596E+00 -.212E-21 -.809E+01 -.114E-02 0.612E-07 0.261E-03 -.158E+02 -.339E-06 0.797E+02 0.164E+02 0.777E-12 -.878E+02 -.596E+00 0.212E-21 0.809E+01 0.114E-02 -.612E-07 -.261E-03 ----------------------------------------------------------------------------------------------- -.617E-11 -.176E-09 0.497E-10 0.568E-12 0.712E-12 -.853E-13 0.999E-15 -.158E-13 -.711E-14 -.566E-11 0.276E-11 -.122E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35018 0.00000 3.87057 -0.010838 0.000000 0.046739 5.47544 0.00000 5.42070 0.010838 0.000000 -0.046739 2.89857 0.00000 8.64953 -0.026821 0.000000 0.023656 15.92705 0.00000 0.64175 0.026821 0.000000 -0.023656 22.79890 4.94056 7.78004 0.045338 -0.002019 -0.020964 15.75122 4.94056 1.32725 -0.045338 -0.002019 0.020964 5.88897 3.05290 1.41924 -0.045338 0.002019 0.020964 12.93665 3.05290 7.87203 0.045338 0.002019 -0.020964 9.41281 0.00000 4.64564 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.48169 3.99673 4.69163 0.000000 0.000000 0.000000 14.34394 3.99673 4.59964 0.000000 0.000000 0.000000 19.50840 3.99270 2.18277 0.019140 0.020913 0.039655 19.04172 3.99270 6.92452 -0.019140 0.020913 -0.039655 9.17947 4.00077 7.01651 -0.019140 -0.020913 -0.039655 9.64615 4.00077 2.27476 0.019140 -0.020913 0.039655 21.17671 5.27134 4.70057 -0.000267 0.142456 -0.061255 17.37341 5.27134 4.40673 0.000267 0.142456 0.061255 7.51116 2.72213 4.49872 0.000267 -0.142456 0.061255 11.31446 2.72213 4.79256 -0.000267 -0.142456 -0.061255 16.91827 2.71488 9.17772 -0.075713 -0.192152 -0.060283 21.63185 2.71488 -0.07042 0.075713 -0.192152 0.060283 11.76960 5.27859 0.02157 0.075713 0.192152 0.060283 7.05602 5.27859 9.26971 -0.075713 0.192152 -0.060283 3.89664 0.00000 2.45242 0.008087 0.000000 -0.015239 14.92898 0.00000 6.83886 -0.008087 0.000000 0.015239 2.12599 0.00000 5.51485 -0.009929 0.000000 0.032326 16.69963 0.00000 3.77643 0.009929 0.000000 -0.032326 23.23238 6.20241 1.09520 -0.016683 0.012133 0.004490 15.31774 6.20241 8.01210 0.016683 0.012133 -0.004490 5.45549 1.79105 8.10409 0.016683 -0.012133 -0.004490 13.37013 1.79105 1.18718 -0.016683 -0.012133 0.004490 20.26173 3.81509 8.52966 0.015890 0.020238 0.004389 18.28839 3.81509 0.57764 -0.015890 0.020238 -0.004389 8.42614 4.17838 0.66963 -0.015890 -0.020238 -0.004389 10.39948 4.17838 8.62165 0.015890 -0.020238 0.004389 20.77111 4.16413 3.81997 0.054831 -0.053071 -0.054843 17.77901 4.16413 5.28733 -0.054831 -0.053071 0.054843 7.91676 3.82934 5.37931 -0.054831 0.053071 0.054843 10.90886 3.82934 3.91196 0.054831 0.053071 -0.054843 20.60160 5.08991 6.04614 -0.027338 -0.035297 0.104926 17.94852 5.08991 3.06116 0.027338 -0.035297 -0.104926 8.08627 2.90356 3.15315 0.027338 0.035297 -0.104926 10.73935 2.90356 6.13812 -0.027338 0.035297 0.104926 20.72400 6.57944 4.10768 0.003831 0.005205 -0.006515 17.82612 6.57944 4.99962 -0.003831 0.005205 0.006515 7.96387 1.41403 5.09161 -0.003831 -0.005205 0.006515 10.86175 1.41403 4.19967 0.003831 -0.005205 -0.006515 20.21819 1.39961 8.87044 0.045898 0.136444 0.019493 18.33193 1.39961 0.23686 -0.045898 0.136444 -0.019493 8.46968 6.59386 0.32885 -0.045898 -0.136444 -0.019493 10.35594 6.59386 8.96243 0.045898 -0.136444 0.019493 21.10244 2.92656 1.31268 0.043952 0.035016 -0.071727 17.44768 2.92656 7.79462 -0.043952 0.035016 0.071727 7.58543 5.06691 7.88661 -0.043952 -0.035016 0.071727 11.24019 5.06691 1.40467 0.043952 -0.035016 -0.071727 22.66378 5.36321 4.80161 -0.023039 -0.050360 0.002683 15.88634 5.36321 4.30569 0.023039 -0.050360 -0.002683 6.02409 2.63026 4.39768 0.023039 0.050360 -0.002683 12.80153 2.63026 4.89360 -0.023039 0.050360 0.002683 3.37868 2.66143 0.12520 -0.083455 0.026141 -0.034055 15.44694 2.66143 9.16607 0.083455 0.026141 0.034055 25.30919 5.33203 9.07408 0.083455 -0.026141 0.034055 13.24093 5.33203 0.03322 -0.083455 -0.026141 -0.034055 0.80116 0.00000 2.05384 -0.241751 0.000000 -0.227800 18.02446 0.00000 7.23743 0.241751 0.000000 0.227800 9.96182 0.00000 6.59275 -0.023919 0.000000 -0.000604 8.86380 0.00000 2.69852 0.023919 0.000000 0.000604 3.55885 2.74891 6.07370 -0.041689 -0.051419 -0.031370 15.26677 2.74891 3.21757 0.041689 -0.051419 0.031370 25.12902 5.24456 3.12558 0.041689 0.051419 0.031370 13.42110 5.24456 5.98172 -0.041689 0.051419 -0.031370 20.23591 5.80550 1.50136 0.068818 0.070782 0.002796 18.31421 5.80550 7.60594 -0.068818 0.070782 -0.002796 8.45196 2.18797 7.69793 -0.068818 -0.070782 -0.002796 10.37366 2.18797 1.59334 0.068818 -0.070782 0.002796 19.54712 2.15281 6.11205 0.039053 -0.039695 -0.001617 19.00300 2.15281 2.99525 -0.039053 -0.039695 0.001617 9.14075 5.84065 3.08724 -0.039053 0.039695 0.001617 9.68487 5.84065 6.20403 0.039053 0.039695 -0.001617 3.58773 2.97515 3.17223 -0.076440 0.120465 -0.032515 15.23789 2.97515 6.11904 0.076440 0.120465 0.032515 25.10014 5.01832 6.02705 0.076440 -0.120465 0.032515 13.44998 5.01832 3.08024 -0.076440 -0.120465 -0.032515 12.17631 0.00000 7.92881 -0.012994 0.000000 0.074170 6.64931 0.00000 1.36246 0.012994 0.000000 -0.074170 1.77368 0.00000 1.90600 0.245405 0.000000 0.080381 17.05194 0.00000 7.38528 -0.245405 0.000000 -0.080381 0.72994 0.00000 3.02543 -0.043156 0.000000 0.157721 18.09568 0.00000 6.26584 0.043156 0.000000 -0.157721 10.87245 0.00000 7.01489 -0.129844 0.000000 -0.003926 7.95317 0.00000 2.27638 0.129844 0.000000 0.003926 9.34161 0.00000 7.34075 0.063007 0.000000 0.057091 9.48401 0.00000 1.95052 -0.063007 0.000000 -0.057091 4.18631 2.42780 6.79268 0.004851 -0.005655 0.023954 14.63931 2.42780 2.49860 -0.004851 -0.005655 -0.023954 24.50156 5.56567 2.40661 -0.004851 0.005655 -0.023954 14.04856 5.56567 6.70069 0.004851 0.005655 0.023954 3.03455 1.95667 5.79655 0.012562 0.052712 -0.003292 15.79107 1.95667 3.49473 -0.012562 0.052712 0.003292 25.65332 6.03679 3.40274 -0.012562 -0.052712 0.003292 12.89680 6.03679 5.70456 0.012562 -0.052712 -0.003292 21.12691 5.75289 1.07617 -0.039044 -0.008627 -0.017362 17.42321 5.75289 8.03113 0.039044 -0.008627 0.017362 7.56096 2.24058 8.12312 0.039044 0.008627 0.017362 11.26466 2.24058 1.16815 -0.039044 0.008627 -0.017362 20.43058 6.24984 2.36625 -0.044043 -0.022115 -0.062223 18.11954 6.24984 6.74105 0.044043 -0.022115 0.062223 8.25729 1.74363 6.83303 0.044043 0.022115 0.062223 10.56833 1.74363 2.45824 -0.044043 0.022115 -0.062223 20.33915 1.85902 5.61842 -0.029934 0.047446 -0.031878 18.21097 1.85902 3.48888 0.029934 0.047446 0.031878 8.34872 6.13445 3.58086 0.029934 -0.047446 0.031878 10.47690 6.13445 5.71041 -0.029934 -0.047446 -0.031878 19.43918 1.51196 6.84445 0.069966 0.062629 0.054166 19.11094 1.51196 2.26285 -0.069966 0.062629 -0.054166 9.24869 6.48150 2.35484 -0.069966 -0.062629 -0.054166 9.57693 6.48150 6.93644 0.069966 -0.062629 0.054166 3.69211 1.99864 3.08044 0.019860 -0.108587 -0.029696 15.13351 1.99864 6.21083 -0.019860 -0.108587 0.029696 24.99576 5.99483 6.11884 -0.019860 0.108587 0.029696 13.55436 5.99483 2.98845 0.019860 0.108587 -0.029696 22.45846 3.17054 2.52857 0.018663 0.005532 -0.000742 16.09166 3.17054 6.57873 -0.018663 0.005532 0.000742 6.22941 4.82293 6.67072 -0.018663 -0.005532 0.000742 12.59621 4.82293 2.62055 0.018663 -0.005532 -0.000742 13.13369 0.00000 7.66340 0.003454 0.000000 -0.055215 5.69193 0.00000 1.62788 -0.003454 0.000000 0.055215 12.12842 0.00000 8.90935 -0.008744 0.000000 -0.022815 6.69720 0.00000 0.38193 0.008744 0.000000 0.022815 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6860674270 eV energy without entropy= -688.6860674270 energy(sigma->0) = -688.68606743 d Force = 0.5392727E-02[-0.286E-03, 0.111E-01] d Energy = 0.5652587E-02-0.260E-03 d Force = 0.5638897E+01[ 0.577E+01, 0.551E+01] d Ewald = 0.4689476E+01 0.949E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3783411E-02 (-0.6515844E-01) number of electron 559.9999991 magnetization augmentation part 35.1324101 magnetization free energy = -0.676082066489E+03 energy without entropy= -0.676082066489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1235856E-02 (-0.1395700E-02) number of electron 559.9999991 magnetization augmentation part 35.1310850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9558 0.9558 free energy = -0.676083302345E+03 energy without entropy= -0.676083302345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.6819946E-04 (-0.2417533E-04) number of electron 559.9999991 magnetization augmentation part 35.1300426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5636 1.0324 2.0947 free energy = -0.676083234146E+03 energy without entropy= -0.676083234146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5673704E-05 (-0.2000503E-04) number of electron 559.9999991 magnetization augmentation part 35.1296932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 2.3059 1.0067 1.0067 free energy = -0.676083228472E+03 energy without entropy= -0.676083228472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) :-0.3653768E-06 (-0.3524901E-05) number of electron 559.9999991 magnetization augmentation part 35.1296932 magnetization free energy = -0.676083228837E+03 energy without entropy= -0.676083228837E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3597 2 -35.3597 3 -35.0570 4 -35.0570 5 -34.8527 6 -34.8527 7 -34.8527 8 -34.8527 9 -38.8058 10 -39.2892 11 -38.8310 12 -38.8310 13 -38.8148 14 -38.8148 15 -38.8148 16 -38.8148 17 -94.9688 18 -94.9688 19 -94.9688 20 -94.9688 21 -94.7308 22 -94.7308 23 -94.7308 24 -94.7308 25 -93.7542 26 -93.7542 27 -93.4863 28 -93.4863 29 -93.1525 30 -93.1525 31 -93.1525 32 -93.1525 33 -74.3267 34 -74.3267 35 -74.3267 36 -74.3267 37 -74.4445 38 -74.4445 39 -74.4445 40 -74.4445 41 -74.4883 42 -74.4883 43 -74.4883 44 -74.4883 45 -74.6410 46 -74.6410 47 -74.6410 48 -74.6410 49 -74.4474 50 -74.4474 51 -74.4474 52 -74.4474 53 -74.3766 54 -74.3766 55 -74.3766 56 -74.3766 57 -74.5701 58 -74.5701 59 -74.5701 60 -74.5701 61 -74.0421 62 -74.0421 63 -74.0421 64 -74.0421 65 -75.4117 66 -75.4117 67 -74.6144 68 -74.6144 69 -75.0205 70 -75.0205 71 -75.0205 72 -75.0205 73 -74.6431 74 -74.6431 75 -74.6431 76 -74.6431 77 -75.0960 78 -75.0960 79 -75.0960 80 -75.0960 81 -74.9482 82 -74.9482 83 -74.9482 84 -74.9482 85 -74.8785 86 -74.8785 87 -38.8396 88 -38.8396 89 -39.2467 90 -39.2467 91 -37.7219 92 -37.7219 93 -38.6988 94 -38.6988 95 -38.1281 96 -38.1281 97 -38.1281 98 -38.1281 99 -38.5805 100 -38.5805 101 -38.5805 102 -38.5805 103 -38.0768 104 -38.0768 105 -38.0768 106 -38.0768 107 -38.2232 108 -38.2232 109 -38.2232 110 -38.2232 111 -38.7351 112 -38.7351 113 -38.7351 114 -38.7351 115 -38.7607 116 -38.7607 117 -38.7607 118 -38.7607 119 -38.4839 120 -38.4839 121 -38.4839 122 -38.4839 123 -38.2276 124 -38.2275 125 -38.2276 126 -38.2275 127 -38.3506 128 -38.3506 129 -38.5249 130 -38.5249 E-fermi : -0.0759 XC(G=0): -8.6495 alpha+bet : -7.8924 Fermi energy: -0.0758702617 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0823 2.00000 2 -28.0823 2.00000 3 -27.7931 2.00000 4 -27.7931 2.00000 5 -27.5877 2.00000 6 -27.5876 2.00000 7 -27.5810 2.00000 8 -27.5809 2.00000 9 -23.4380 2.00000 10 -23.4284 2.00000 11 -23.3734 2.00000 12 -23.3703 2.00000 13 -23.1403 2.00000 14 -23.1320 2.00000 15 -23.0715 2.00000 16 -23.0651 2.00000 17 -20.2053 2.00000 18 -20.1860 2.00000 19 -19.8344 2.00000 20 -19.7977 2.00000 21 -19.7831 2.00000 22 -19.7716 2.00000 23 -19.7627 2.00000 24 -19.7390 2.00000 25 -19.7187 2.00000 26 -19.7035 2.00000 27 -19.6521 2.00000 28 -19.6492 2.00000 29 -19.6266 2.00000 30 -19.6239 2.00000 31 -19.5460 2.00000 32 -19.5434 2.00000 33 -19.5086 2.00000 34 -19.4905 2.00000 35 -19.4841 2.00000 36 -19.4504 2.00000 37 -19.2780 2.00000 38 -19.2483 2.00000 39 -19.2041 2.00000 40 -19.1996 2.00000 41 -19.1828 2.00000 42 -19.1679 2.00000 43 -19.1579 2.00000 44 -19.1509 2.00000 45 -19.1285 2.00000 46 -19.1189 2.00000 47 -19.0503 2.00000 48 -19.0437 2.00000 49 -19.0194 2.00000 50 -19.0124 2.00000 51 -18.9834 2.00000 52 -18.9618 2.00000 53 -18.9514 2.00000 54 -18.9503 2.00000 55 -18.9123 2.00000 56 -18.8868 2.00000 57 -18.8817 2.00000 58 -18.8813 2.00000 59 -18.8387 2.00000 60 -18.8122 2.00000 61 -18.7724 2.00000 62 -18.7455 2.00000 63 -13.4330 2.00000 64 -13.4311 2.00000 65 -13.0442 2.00000 66 -13.0434 2.00000 67 -12.9217 2.00000 68 -12.9193 2.00000 69 -12.7918 2.00000 70 -12.7890 2.00000 71 -11.6047 2.00000 72 -11.6047 2.00000 73 -11.5803 2.00000 74 -11.5784 2.00000 75 -11.5540 2.00000 76 -11.5539 2.00000 77 -11.3331 2.00000 78 -11.3328 2.00000 79 -11.2924 2.00000 80 -11.2888 2.00000 81 -11.2793 2.00000 82 -11.2781 2.00000 83 -11.1740 2.00000 84 -11.1657 2.00000 85 -11.1364 2.00000 86 -11.1293 2.00000 87 -11.1056 2.00000 88 -11.1028 2.00000 89 -11.0848 2.00000 90 -11.0819 2.00000 91 -11.0808 2.00000 92 -11.0794 2.00000 93 -11.0655 2.00000 94 -11.0651 2.00000 95 -9.4686 2.00000 96 -9.2912 2.00000 97 -9.2586 2.00000 98 -9.1519 2.00000 99 -9.0757 2.00000 100 -8.8658 2.00000 101 -8.8537 2.00000 102 -8.6934 2.00000 103 -8.1537 2.00000 104 -8.0869 2.00000 105 -7.7431 2.00000 106 -7.7055 2.00000 107 -7.6779 2.00000 108 -7.6485 2.00000 109 -7.6233 2.00000 110 -7.6052 2.00000 111 -7.5608 2.00000 112 -7.5246 2.00000 113 -7.4830 2.00000 114 -7.4728 2.00000 115 -7.4626 2.00000 116 -7.4481 2.00000 117 -7.4308 2.00000 118 -7.4108 2.00000 119 -7.3650 2.00000 120 -7.3347 2.00000 121 -7.2145 2.00000 122 -7.2109 2.00000 123 -7.1208 2.00000 124 -7.0369 2.00000 125 -6.9979 2.00000 126 -6.9703 2.00000 127 -6.9464 2.00000 128 -6.8904 2.00000 129 -6.7939 2.00000 130 -6.7402 2.00000 131 -6.6311 2.00000 132 -6.6226 2.00000 133 -6.6033 2.00000 134 -6.5939 2.00000 135 -6.5337 2.00000 136 -6.4882 2.00000 137 -6.4143 2.00000 138 -6.3955 2.00000 139 -6.3434 2.00000 140 -6.2505 2.00000 141 -6.2383 2.00000 142 -6.1965 2.00000 143 -6.1040 2.00000 144 -6.0936 2.00000 145 -5.9813 2.00000 146 -5.9627 2.00000 147 -5.7665 2.00000 148 -5.7182 2.00000 149 -5.3446 2.00000 150 -5.3085 2.00000 151 -5.1855 2.00000 152 -5.1516 2.00000 153 -5.0957 2.00000 154 -5.0885 2.00000 155 -4.9499 2.00000 156 -4.8614 2.00000 157 -4.8490 2.00000 158 -4.6840 2.00000 159 -4.6768 2.00000 160 -4.6147 2.00000 161 -4.5469 2.00000 162 -4.4394 2.00000 163 -4.4198 2.00000 164 -4.4054 2.00000 165 -4.3184 2.00000 166 -4.3073 2.00000 167 -4.1165 2.00000 168 -4.1027 2.00000 169 -3.7724 2.00000 170 -3.6928 2.00000 171 -3.6680 2.00000 172 -3.6276 2.00000 173 -3.5594 2.00000 174 -3.5292 2.00000 175 -3.5252 2.00000 176 -3.4950 2.00000 177 -3.4705 2.00000 178 -3.4651 2.00000 179 -3.4123 2.00000 180 -3.3695 2.00000 181 -3.3516 2.00000 182 -3.3174 2.00000 183 -3.2922 2.00000 184 -3.2390 2.00000 185 -3.2296 2.00000 186 -3.2229 2.00000 187 -3.1829 2.00000 188 -3.1508 2.00000 189 -3.1097 2.00000 190 -3.0955 2.00000 191 -3.0303 2.00000 192 -3.0200 2.00000 193 -2.9615 2.00000 194 -2.9496 2.00000 195 -2.9397 2.00000 196 -2.8587 2.00000 197 -2.8466 2.00000 198 -2.8420 2.00000 199 -2.8081 2.00000 200 -2.7816 2.00000 201 -2.7529 2.00000 202 -2.6807 2.00000 203 -2.6173 2.00000 204 -2.5986 2.00000 205 -2.5934 2.00000 206 -2.5703 2.00000 207 -2.5270 2.00000 208 -2.5141 2.00000 209 -2.4288 2.00000 210 -2.3827 2.00000 211 -2.3571 2.00000 212 -2.2977 2.00000 213 -2.2967 2.00000 214 -2.2345 2.00000 215 -2.1507 2.00000 216 -2.1177 2.00000 217 -2.0798 2.00000 218 -2.0675 2.00000 219 -1.9970 2.00000 220 -1.9360 2.00000 221 -1.9012 2.00000 222 -1.8855 2.00000 223 -1.8411 2.00000 224 -1.7881 2.00000 225 -1.7824 2.00000 226 -1.7678 2.00000 227 -1.7562 2.00000 228 -1.7205 2.00000 229 -1.6964 2.00000 230 -1.6302 2.00000 231 -1.6207 2.00000 232 -1.5439 2.00000 233 -1.5411 2.00000 234 -1.4947 2.00000 235 -1.4862 2.00000 236 -1.4413 2.00000 237 -1.3459 2.00000 238 -1.3318 2.00000 239 -1.3253 2.00000 240 -1.2969 2.00000 241 -1.2369 2.00000 242 -1.2314 2.00000 243 -1.2269 2.00000 244 -1.2026 2.00000 245 -1.1932 2.00000 246 -1.1504 2.00000 247 -1.1347 2.00000 248 -1.1340 2.00000 249 -1.1122 2.00000 250 -1.0883 2.00000 251 -1.0783 2.00000 252 -1.0050 2.00000 253 -0.9972 2.00000 254 -0.9890 2.00000 255 -0.9875 2.00000 256 -0.9659 2.00000 257 -0.9430 2.00000 258 -0.9358 2.00000 259 -0.9101 2.00000 260 -0.8872 2.00000 261 -0.8839 2.00000 262 -0.8736 2.00000 263 -0.8653 2.00000 264 -0.8390 2.00000 265 -0.8361 2.00000 266 -0.8124 2.00000 267 -0.8122 2.00000 268 -0.7855 2.00000 269 -0.7637 2.00000 270 -0.7575 2.00000 271 -0.7282 2.00000 272 -0.7049 2.00000 273 -0.6922 2.00000 274 -0.6882 2.00000 275 -0.5956 2.00000 276 -0.5794 2.00000 277 -0.5768 2.00000 278 -0.5637 2.00000 279 -0.4245 2.00000 280 -0.3996 2.00000 281 4.6330 0.00000 282 5.7789 0.00000 283 5.9227 0.00000 284 6.3630 0.00000 285 6.4797 0.00000 286 6.5579 0.00000 287 6.5857 0.00000 288 6.7079 0.00000 289 6.7866 0.00000 290 6.8201 0.00000 291 7.0293 0.00000 292 7.0849 0.00000 293 7.0931 0.00000 294 7.1760 0.00000 295 7.2622 0.00000 296 7.2691 0.00000 297 7.3444 0.00000 298 7.4240 0.00000 299 7.4525 0.00000 300 7.5861 0.00000 301 7.6760 0.00000 302 7.6795 0.00000 303 7.7045 0.00000 304 7.7301 0.00000 305 7.8336 0.00000 306 7.8338 0.00000 307 7.8443 0.00000 308 7.8510 0.00000 309 7.8880 0.00000 310 7.9880 0.00000 311 8.0004 0.00000 312 8.0069 0.00000 313 8.0421 0.00000 314 8.1200 0.00000 315 8.1340 0.00000 316 8.1651 0.00000 317 8.1787 0.00000 318 8.2059 0.00000 319 8.2398 0.00000 320 8.2588 0.00000 321 8.2648 0.00000 322 8.2692 0.00000 323 8.3115 0.00000 324 8.3435 0.00000 325 8.4400 0.00000 326 8.4644 0.00000 327 8.5374 0.00000 328 8.5515 0.00000 329 8.5558 0.00000 330 8.6164 0.00000 331 8.6618 0.00000 332 8.6689 0.00000 333 8.6873 0.00000 334 8.7070 0.00000 335 8.7116 0.00000 336 8.7576 0.00000 337 8.7864 0.00000 338 8.8034 0.00000 339 8.8192 0.00000 340 8.8215 0.00000 341 8.8652 0.00000 342 8.8868 0.00000 343 8.9116 0.00000 344 9.0193 0.00000 345 9.0244 0.00000 346 9.0403 0.00000 347 9.0418 0.00000 348 9.0536 0.00000 349 9.0997 0.00000 350 9.1748 0.00000 351 9.1882 0.00000 352 9.2552 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0823 2.00000 2 -28.0823 2.00000 3 -27.7931 2.00000 4 -27.7931 2.00000 5 -27.5877 2.00000 6 -27.5877 2.00000 7 -27.5809 2.00000 8 -27.5809 2.00000 9 -23.4371 2.00000 10 -23.4293 2.00000 11 -23.3742 2.00000 12 -23.3694 2.00000 13 -23.1408 2.00000 14 -23.1315 2.00000 15 -23.0709 2.00000 16 -23.0656 2.00000 17 -20.2053 2.00000 18 -20.1860 2.00000 19 -19.8346 2.00000 20 -19.7988 2.00000 21 -19.7779 2.00000 22 -19.7757 2.00000 23 -19.7633 2.00000 24 -19.7332 2.00000 25 -19.7207 2.00000 26 -19.7059 2.00000 27 -19.6513 2.00000 28 -19.6506 2.00000 29 -19.6260 2.00000 30 -19.6256 2.00000 31 -19.5453 2.00000 32 -19.5442 2.00000 33 -19.5072 2.00000 34 -19.4906 2.00000 35 -19.4837 2.00000 36 -19.4509 2.00000 37 -19.2737 2.00000 38 -19.2521 2.00000 39 -19.2057 2.00000 40 -19.1985 2.00000 41 -19.1840 2.00000 42 -19.1665 2.00000 43 -19.1589 2.00000 44 -19.1549 2.00000 45 -19.1253 2.00000 46 -19.1167 2.00000 47 -19.0521 2.00000 48 -19.0481 2.00000 49 -19.0124 2.00000 50 -19.0059 2.00000 51 -18.9900 2.00000 52 -18.9636 2.00000 53 -18.9530 2.00000 54 -18.9480 2.00000 55 -18.9129 2.00000 56 -18.8873 2.00000 57 -18.8810 2.00000 58 -18.8809 2.00000 59 -18.8384 2.00000 60 -18.8123 2.00000 61 -18.7726 2.00000 62 -18.7455 2.00000 63 -13.4321 2.00000 64 -13.4319 2.00000 65 -13.0441 2.00000 66 -13.0435 2.00000 67 -12.9208 2.00000 68 -12.9203 2.00000 69 -12.7905 2.00000 70 -12.7901 2.00000 71 -11.6050 2.00000 72 -11.6046 2.00000 73 -11.5797 2.00000 74 -11.5789 2.00000 75 -11.5540 2.00000 76 -11.5539 2.00000 77 -11.3330 2.00000 78 -11.3329 2.00000 79 -11.2914 2.00000 80 -11.2904 2.00000 81 -11.2790 2.00000 82 -11.2783 2.00000 83 -11.1702 2.00000 84 -11.1700 2.00000 85 -11.1326 2.00000 86 -11.1325 2.00000 87 -11.1042 2.00000 88 -11.1042 2.00000 89 -11.0838 2.00000 90 -11.0834 2.00000 91 -11.0801 2.00000 92 -11.0798 2.00000 93 -11.0654 2.00000 94 -11.0653 2.00000 95 -9.4451 2.00000 96 -9.3539 2.00000 97 -9.2355 2.00000 98 -9.1282 2.00000 99 -9.0533 2.00000 100 -8.9243 2.00000 101 -8.8216 2.00000 102 -8.7005 2.00000 103 -8.1530 2.00000 104 -8.0877 2.00000 105 -7.7347 2.00000 106 -7.7271 2.00000 107 -7.6675 2.00000 108 -7.6433 2.00000 109 -7.6220 2.00000 110 -7.6173 2.00000 111 -7.5421 2.00000 112 -7.5274 2.00000 113 -7.4812 2.00000 114 -7.4781 2.00000 115 -7.4506 2.00000 116 -7.4495 2.00000 117 -7.4020 2.00000 118 -7.3952 2.00000 119 -7.3695 2.00000 120 -7.3675 2.00000 121 -7.2006 2.00000 122 -7.1483 2.00000 123 -7.1440 2.00000 124 -7.0952 2.00000 125 -7.0530 2.00000 126 -7.0019 2.00000 127 -6.9372 2.00000 128 -6.8950 2.00000 129 -6.7219 2.00000 130 -6.7064 2.00000 131 -6.6911 2.00000 132 -6.6326 2.00000 133 -6.5846 2.00000 134 -6.5373 2.00000 135 -6.5359 2.00000 136 -6.4889 2.00000 137 -6.4497 2.00000 138 -6.4142 2.00000 139 -6.3215 2.00000 140 -6.2738 2.00000 141 -6.2265 2.00000 142 -6.1977 2.00000 143 -6.0980 2.00000 144 -6.0959 2.00000 145 -5.9875 2.00000 146 -5.9541 2.00000 147 -5.7585 2.00000 148 -5.7270 2.00000 149 -5.3331 2.00000 150 -5.3184 2.00000 151 -5.1859 2.00000 152 -5.1458 2.00000 153 -5.1246 2.00000 154 -5.0818 2.00000 155 -4.9090 2.00000 156 -4.8961 2.00000 157 -4.7877 2.00000 158 -4.7477 2.00000 159 -4.6605 2.00000 160 -4.6286 2.00000 161 -4.4960 2.00000 162 -4.4556 2.00000 163 -4.4284 2.00000 164 -4.4149 2.00000 165 -4.3174 2.00000 166 -4.3159 2.00000 167 -4.1250 2.00000 168 -4.0963 2.00000 169 -3.7901 2.00000 170 -3.7023 2.00000 171 -3.6476 2.00000 172 -3.6032 2.00000 173 -3.5683 2.00000 174 -3.5469 2.00000 175 -3.5217 2.00000 176 -3.5166 2.00000 177 -3.4653 2.00000 178 -3.4619 2.00000 179 -3.4205 2.00000 180 -3.3896 2.00000 181 -3.3432 2.00000 182 -3.3249 2.00000 183 -3.2571 2.00000 184 -3.2567 2.00000 185 -3.2208 2.00000 186 -3.2011 2.00000 187 -3.1751 2.00000 188 -3.1404 2.00000 189 -3.1219 2.00000 190 -3.1021 2.00000 191 -3.0335 2.00000 192 -2.9916 2.00000 193 -2.9637 2.00000 194 -2.9407 2.00000 195 -2.9297 2.00000 196 -2.9098 2.00000 197 -2.8675 2.00000 198 -2.8538 2.00000 199 -2.8136 2.00000 200 -2.7624 2.00000 201 -2.7136 2.00000 202 -2.6873 2.00000 203 -2.6097 2.00000 204 -2.5972 2.00000 205 -2.5823 2.00000 206 -2.5735 2.00000 207 -2.5290 2.00000 208 -2.5140 2.00000 209 -2.4282 2.00000 210 -2.3958 2.00000 211 -2.3310 2.00000 212 -2.3267 2.00000 213 -2.2620 2.00000 214 -2.2523 2.00000 215 -2.1400 2.00000 216 -2.1105 2.00000 217 -2.0966 2.00000 218 -2.0414 2.00000 219 -2.0375 2.00000 220 -1.9592 2.00000 221 -1.9152 2.00000 222 -1.9018 2.00000 223 -1.8063 2.00000 224 -1.7937 2.00000 225 -1.7652 2.00000 226 -1.7443 2.00000 227 -1.7342 2.00000 228 -1.7240 2.00000 229 -1.7234 2.00000 230 -1.6368 2.00000 231 -1.6290 2.00000 232 -1.5319 2.00000 233 -1.5225 2.00000 234 -1.5180 2.00000 235 -1.4679 2.00000 236 -1.4516 2.00000 237 -1.3472 2.00000 238 -1.3173 2.00000 239 -1.3088 2.00000 240 -1.2914 2.00000 241 -1.2543 2.00000 242 -1.2390 2.00000 243 -1.2355 2.00000 244 -1.2054 2.00000 245 -1.1929 2.00000 246 -1.1518 2.00000 247 -1.1501 2.00000 248 -1.1303 2.00000 249 -1.1001 2.00000 250 -1.0898 2.00000 251 -1.0541 2.00000 252 -1.0373 2.00000 253 -1.0259 2.00000 254 -1.0064 2.00000 255 -0.9713 2.00000 256 -0.9593 2.00000 257 -0.9383 2.00000 258 -0.9365 2.00000 259 -0.9085 2.00000 260 -0.8957 2.00000 261 -0.8726 2.00000 262 -0.8708 2.00000 263 -0.8520 2.00000 264 -0.8317 2.00000 265 -0.8205 2.00000 266 -0.8029 2.00000 267 -0.7900 2.00000 268 -0.7896 2.00000 269 -0.7733 2.00000 270 -0.7719 2.00000 271 -0.7381 2.00000 272 -0.7319 2.00000 273 -0.6972 2.00000 274 -0.6839 2.00000 275 -0.6264 2.00000 276 -0.5790 2.00000 277 -0.5707 2.00000 278 -0.5170 2.00000 279 -0.4310 2.00000 280 -0.4167 2.00000 281 4.9582 0.00000 282 5.1907 0.00000 283 6.0689 0.00000 284 6.2151 0.00000 285 6.4866 0.00000 286 6.5974 0.00000 287 6.6355 0.00000 288 6.6639 0.00000 289 6.8443 0.00000 290 6.9052 0.00000 291 7.0816 0.00000 292 7.0992 0.00000 293 7.2225 0.00000 294 7.2611 0.00000 295 7.2814 0.00000 296 7.3273 0.00000 297 7.3581 0.00000 298 7.4680 0.00000 299 7.4772 0.00000 300 7.5361 0.00000 301 7.6356 0.00000 302 7.6707 0.00000 303 7.6906 0.00000 304 7.7346 0.00000 305 7.7366 0.00000 306 7.7865 0.00000 307 7.8491 0.00000 308 7.9021 0.00000 309 7.9266 0.00000 310 7.9387 0.00000 311 7.9679 0.00000 312 7.9962 0.00000 313 8.0055 0.00000 314 8.0782 0.00000 315 8.0915 0.00000 316 8.1557 0.00000 317 8.1608 0.00000 318 8.1613 0.00000 319 8.2235 0.00000 320 8.2510 0.00000 321 8.2961 0.00000 322 8.3055 0.00000 323 8.3868 0.00000 324 8.3917 0.00000 325 8.4036 0.00000 326 8.4460 0.00000 327 8.4777 0.00000 328 8.4824 0.00000 329 8.5429 0.00000 330 8.5644 0.00000 331 8.5989 0.00000 332 8.6255 0.00000 333 8.6573 0.00000 334 8.6685 0.00000 335 8.7348 0.00000 336 8.7430 0.00000 337 8.7579 0.00000 338 8.8123 0.00000 339 8.8624 0.00000 340 8.8826 0.00000 341 8.9356 0.00000 342 8.9463 0.00000 343 8.9782 0.00000 344 8.9836 0.00000 345 8.9923 0.00000 346 9.0042 0.00000 347 9.0810 0.00000 348 9.1494 0.00000 349 9.1673 0.00000 350 9.1787 0.00000 351 9.1820 0.00000 352 9.2100 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0823 2.00000 2 -28.0823 2.00000 3 -27.7931 2.00000 4 -27.7931 2.00000 5 -27.5877 2.00000 6 -27.5876 2.00000 7 -27.5810 2.00000 8 -27.5809 2.00000 9 -23.4363 2.00000 10 -23.4302 2.00000 11 -23.3752 2.00000 12 -23.3685 2.00000 13 -23.1413 2.00000 14 -23.1310 2.00000 15 -23.0705 2.00000 16 -23.0661 2.00000 17 -20.2054 2.00000 18 -20.1860 2.00000 19 -19.8341 2.00000 20 -19.7975 2.00000 21 -19.7775 2.00000 22 -19.7751 2.00000 23 -19.7646 2.00000 24 -19.7357 2.00000 25 -19.7228 2.00000 26 -19.7020 2.00000 27 -19.6527 2.00000 28 -19.6505 2.00000 29 -19.6291 2.00000 30 -19.6236 2.00000 31 -19.5469 2.00000 32 -19.5428 2.00000 33 -19.5062 2.00000 34 -19.4902 2.00000 35 -19.4845 2.00000 36 -19.4508 2.00000 37 -19.2688 2.00000 38 -19.2550 2.00000 39 -19.2128 2.00000 40 -19.1921 2.00000 41 -19.1871 2.00000 42 -19.1659 2.00000 43 -19.1579 2.00000 44 -19.1577 2.00000 45 -19.1224 2.00000 46 -19.1199 2.00000 47 -19.0519 2.00000 48 -19.0394 2.00000 49 -19.0120 2.00000 50 -19.0071 2.00000 51 -18.9979 2.00000 52 -18.9619 2.00000 53 -18.9536 2.00000 54 -18.9467 2.00000 55 -18.9133 2.00000 56 -18.8881 2.00000 57 -18.8804 2.00000 58 -18.8803 2.00000 59 -18.8384 2.00000 60 -18.8125 2.00000 61 -18.7728 2.00000 62 -18.7454 2.00000 63 -13.4328 2.00000 64 -13.4313 2.00000 65 -13.0448 2.00000 66 -13.0428 2.00000 67 -12.9212 2.00000 68 -12.9197 2.00000 69 -12.7921 2.00000 70 -12.7884 2.00000 71 -11.6053 2.00000 72 -11.6044 2.00000 73 -11.5795 2.00000 74 -11.5791 2.00000 75 -11.5541 2.00000 76 -11.5538 2.00000 77 -11.3331 2.00000 78 -11.3328 2.00000 79 -11.2915 2.00000 80 -11.2901 2.00000 81 -11.2791 2.00000 82 -11.2788 2.00000 83 -11.1743 2.00000 84 -11.1651 2.00000 85 -11.1358 2.00000 86 -11.1307 2.00000 87 -11.1060 2.00000 88 -11.1025 2.00000 89 -11.0852 2.00000 90 -11.0813 2.00000 91 -11.0803 2.00000 92 -11.0801 2.00000 93 -11.0655 2.00000 94 -11.0653 2.00000 95 -9.4710 2.00000 96 -9.2810 2.00000 97 -9.2440 2.00000 98 -9.1233 2.00000 99 -9.0983 2.00000 100 -8.9042 2.00000 101 -8.8954 2.00000 102 -8.6372 2.00000 103 -8.1524 2.00000 104 -8.0916 2.00000 105 -7.7267 2.00000 106 -7.7250 2.00000 107 -7.6988 2.00000 108 -7.6363 2.00000 109 -7.6337 2.00000 110 -7.6137 2.00000 111 -7.5468 2.00000 112 -7.5103 2.00000 113 -7.4698 2.00000 114 -7.4666 2.00000 115 -7.4616 2.00000 116 -7.4418 2.00000 117 -7.4215 2.00000 118 -7.3812 2.00000 119 -7.3600 2.00000 120 -7.3572 2.00000 121 -7.2147 2.00000 122 -7.1921 2.00000 123 -7.1646 2.00000 124 -7.0743 2.00000 125 -7.0195 2.00000 126 -6.9811 2.00000 127 -6.9482 2.00000 128 -6.8639 2.00000 129 -6.8168 2.00000 130 -6.7523 2.00000 131 -6.6135 2.00000 132 -6.5974 2.00000 133 -6.5876 2.00000 134 -6.5447 2.00000 135 -6.5097 2.00000 136 -6.5006 2.00000 137 -6.4557 2.00000 138 -6.4282 2.00000 139 -6.3422 2.00000 140 -6.2577 2.00000 141 -6.2267 2.00000 142 -6.1910 2.00000 143 -6.1065 2.00000 144 -6.0918 2.00000 145 -5.9959 2.00000 146 -5.9430 2.00000 147 -5.7506 2.00000 148 -5.7360 2.00000 149 -5.3627 2.00000 150 -5.2740 2.00000 151 -5.1877 2.00000 152 -5.1682 2.00000 153 -5.1101 2.00000 154 -5.0846 2.00000 155 -4.9348 2.00000 156 -4.8752 2.00000 157 -4.7795 2.00000 158 -4.7249 2.00000 159 -4.6870 2.00000 160 -4.6218 2.00000 161 -4.5101 2.00000 162 -4.4725 2.00000 163 -4.4251 2.00000 164 -4.3915 2.00000 165 -4.3240 2.00000 166 -4.3202 2.00000 167 -4.1265 2.00000 168 -4.0942 2.00000 169 -3.8050 2.00000 170 -3.6731 2.00000 171 -3.6702 2.00000 172 -3.6149 2.00000 173 -3.5549 2.00000 174 -3.5459 2.00000 175 -3.5239 2.00000 176 -3.5099 2.00000 177 -3.4807 2.00000 178 -3.4295 2.00000 179 -3.4158 2.00000 180 -3.4028 2.00000 181 -3.3744 2.00000 182 -3.2993 2.00000 183 -3.2671 2.00000 184 -3.2646 2.00000 185 -3.2104 2.00000 186 -3.2040 2.00000 187 -3.1606 2.00000 188 -3.1480 2.00000 189 -3.1339 2.00000 190 -3.0875 2.00000 191 -3.0252 2.00000 192 -3.0210 2.00000 193 -2.9691 2.00000 194 -2.9517 2.00000 195 -2.8972 2.00000 196 -2.8959 2.00000 197 -2.8810 2.00000 198 -2.8583 2.00000 199 -2.7662 2.00000 200 -2.7607 2.00000 201 -2.7219 2.00000 202 -2.6711 2.00000 203 -2.6156 2.00000 204 -2.6012 2.00000 205 -2.6006 2.00000 206 -2.5742 2.00000 207 -2.5487 2.00000 208 -2.4890 2.00000 209 -2.4246 2.00000 210 -2.4052 2.00000 211 -2.3753 2.00000 212 -2.2858 2.00000 213 -2.2613 2.00000 214 -2.2421 2.00000 215 -2.1634 2.00000 216 -2.1041 2.00000 217 -2.0926 2.00000 218 -2.0525 2.00000 219 -2.0188 2.00000 220 -1.9513 2.00000 221 -1.8903 2.00000 222 -1.8903 2.00000 223 -1.8226 2.00000 224 -1.8053 2.00000 225 -1.7861 2.00000 226 -1.7855 2.00000 227 -1.7409 2.00000 228 -1.7271 2.00000 229 -1.6948 2.00000 230 -1.6430 2.00000 231 -1.6139 2.00000 232 -1.5246 2.00000 233 -1.5243 2.00000 234 -1.5188 2.00000 235 -1.4810 2.00000 236 -1.4373 2.00000 237 -1.3392 2.00000 238 -1.3223 2.00000 239 -1.3090 2.00000 240 -1.2936 2.00000 241 -1.2895 2.00000 242 -1.2252 2.00000 243 -1.2243 2.00000 244 -1.2208 2.00000 245 -1.1919 2.00000 246 -1.1612 2.00000 247 -1.1536 2.00000 248 -1.1103 2.00000 249 -1.1058 2.00000 250 -1.0575 2.00000 251 -1.0447 2.00000 252 -1.0368 2.00000 253 -1.0079 2.00000 254 -0.9953 2.00000 255 -0.9884 2.00000 256 -0.9780 2.00000 257 -0.9616 2.00000 258 -0.9321 2.00000 259 -0.8958 2.00000 260 -0.8884 2.00000 261 -0.8868 2.00000 262 -0.8701 2.00000 263 -0.8597 2.00000 264 -0.8473 2.00000 265 -0.8323 2.00000 266 -0.8130 2.00000 267 -0.8029 2.00000 268 -0.7792 2.00000 269 -0.7548 2.00000 270 -0.7415 2.00000 271 -0.7377 2.00000 272 -0.7305 2.00000 273 -0.7082 2.00000 274 -0.6843 2.00000 275 -0.6238 2.00000 276 -0.5912 2.00000 277 -0.5678 2.00000 278 -0.5304 2.00000 279 -0.4226 2.00000 280 -0.4086 2.00000 281 5.1445 0.00000 282 5.3580 0.00000 283 5.4727 0.00000 284 6.0786 0.00000 285 6.4569 0.00000 286 6.6120 0.00000 287 6.7809 0.00000 288 6.8482 0.00000 289 6.9307 0.00000 290 6.9553 0.00000 291 7.0728 0.00000 292 7.1346 0.00000 293 7.2891 0.00000 294 7.2998 0.00000 295 7.3215 0.00000 296 7.3598 0.00000 297 7.3606 0.00000 298 7.4643 0.00000 299 7.4650 0.00000 300 7.4922 0.00000 301 7.5239 0.00000 302 7.6689 0.00000 303 7.7188 0.00000 304 7.7647 0.00000 305 7.7970 0.00000 306 7.8191 0.00000 307 7.8283 0.00000 308 7.8715 0.00000 309 7.9164 0.00000 310 7.9169 0.00000 311 7.9709 0.00000 312 7.9794 0.00000 313 7.9996 0.00000 314 8.0170 0.00000 315 8.0935 0.00000 316 8.1020 0.00000 317 8.1539 0.00000 318 8.2170 0.00000 319 8.2254 0.00000 320 8.2490 0.00000 321 8.2755 0.00000 322 8.2959 0.00000 323 8.3592 0.00000 324 8.3863 0.00000 325 8.4251 0.00000 326 8.4527 0.00000 327 8.4671 0.00000 328 8.5422 0.00000 329 8.5538 0.00000 330 8.6040 0.00000 331 8.6201 0.00000 332 8.6222 0.00000 333 8.6235 0.00000 334 8.6819 0.00000 335 8.7129 0.00000 336 8.7282 0.00000 337 8.7918 0.00000 338 8.7989 0.00000 339 8.8018 0.00000 340 8.8279 0.00000 341 8.8365 0.00000 342 8.8460 0.00000 343 8.9247 0.00000 344 8.9448 0.00000 345 8.9931 0.00000 346 9.0104 0.00000 347 9.0175 0.00000 348 9.1586 0.00000 349 9.1928 0.00000 350 9.2119 0.00000 351 9.2132 0.00000 352 9.2281 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0823 2.00000 2 -28.0822 2.00000 3 -27.7931 2.00000 4 -27.7931 2.00000 5 -27.5877 2.00000 6 -27.5876 2.00000 7 -27.5810 2.00000 8 -27.5809 2.00000 9 -23.4376 2.00000 10 -23.4281 2.00000 11 -23.3732 2.00000 12 -23.3701 2.00000 13 -23.1405 2.00000 14 -23.1323 2.00000 15 -23.0716 2.00000 16 -23.0652 2.00000 17 -20.1970 2.00000 18 -20.1949 2.00000 19 -19.8501 2.00000 20 -19.7929 2.00000 21 -19.7847 2.00000 22 -19.7671 2.00000 23 -19.7601 2.00000 24 -19.7264 2.00000 25 -19.7139 2.00000 26 -19.7081 2.00000 27 -19.6520 2.00000 28 -19.6466 2.00000 29 -19.6267 2.00000 30 -19.6266 2.00000 31 -19.5452 2.00000 32 -19.5422 2.00000 33 -19.5144 2.00000 34 -19.5054 2.00000 35 -19.4813 2.00000 36 -19.4360 2.00000 37 -19.2763 2.00000 38 -19.2469 2.00000 39 -19.2048 2.00000 40 -19.1997 2.00000 41 -19.1831 2.00000 42 -19.1668 2.00000 43 -19.1565 2.00000 44 -19.1530 2.00000 45 -19.1302 2.00000 46 -19.1029 2.00000 47 -19.0452 2.00000 48 -19.0452 2.00000 49 -19.0445 2.00000 50 -18.9975 2.00000 51 -18.9956 2.00000 52 -18.9581 2.00000 53 -18.9522 2.00000 54 -18.9481 2.00000 55 -18.9161 2.00000 56 -18.8893 2.00000 57 -18.8824 2.00000 58 -18.8818 2.00000 59 -18.8380 2.00000 60 -18.8113 2.00000 61 -18.7723 2.00000 62 -18.7455 2.00000 63 -13.4366 2.00000 64 -13.4355 2.00000 65 -13.0377 2.00000 66 -13.0367 2.00000 67 -12.9218 2.00000 68 -12.9188 2.00000 69 -12.7924 2.00000 70 -12.7877 2.00000 71 -11.6057 2.00000 72 -11.6048 2.00000 73 -11.5804 2.00000 74 -11.5788 2.00000 75 -11.5572 2.00000 76 -11.5566 2.00000 77 -11.3334 2.00000 78 -11.3331 2.00000 79 -11.2925 2.00000 80 -11.2888 2.00000 81 -11.2794 2.00000 82 -11.2779 2.00000 83 -11.1753 2.00000 84 -11.1666 2.00000 85 -11.1363 2.00000 86 -11.1291 2.00000 87 -11.1059 2.00000 88 -11.1025 2.00000 89 -11.0838 2.00000 90 -11.0820 2.00000 91 -11.0808 2.00000 92 -11.0804 2.00000 93 -11.0657 2.00000 94 -11.0642 2.00000 95 -9.4000 2.00000 96 -9.2218 2.00000 97 -9.2075 2.00000 98 -9.1991 2.00000 99 -9.0137 2.00000 100 -8.9648 2.00000 101 -8.9429 2.00000 102 -8.7599 2.00000 103 -8.1340 2.00000 104 -8.1101 2.00000 105 -7.7962 2.00000 106 -7.7181 2.00000 107 -7.6724 2.00000 108 -7.6684 2.00000 109 -7.5892 2.00000 110 -7.5652 2.00000 111 -7.5524 2.00000 112 -7.5397 2.00000 113 -7.5206 2.00000 114 -7.4924 2.00000 115 -7.4532 2.00000 116 -7.4492 2.00000 117 -7.4473 2.00000 118 -7.3804 2.00000 119 -7.3707 2.00000 120 -7.2830 2.00000 121 -7.2350 2.00000 122 -7.1749 2.00000 123 -7.1447 2.00000 124 -7.1078 2.00000 125 -7.0112 2.00000 126 -6.9070 2.00000 127 -6.8906 2.00000 128 -6.8896 2.00000 129 -6.7445 2.00000 130 -6.7149 2.00000 131 -6.6940 2.00000 132 -6.6370 2.00000 133 -6.5653 2.00000 134 -6.5512 2.00000 135 -6.5481 2.00000 136 -6.4892 2.00000 137 -6.3644 2.00000 138 -6.3417 2.00000 139 -6.3409 2.00000 140 -6.2904 2.00000 141 -6.2869 2.00000 142 -6.1772 2.00000 143 -6.1513 2.00000 144 -6.1392 2.00000 145 -5.9665 2.00000 146 -5.9663 2.00000 147 -5.7572 2.00000 148 -5.7119 2.00000 149 -5.3489 2.00000 150 -5.2826 2.00000 151 -5.1862 2.00000 152 -5.1310 2.00000 153 -5.0898 2.00000 154 -5.0779 2.00000 155 -4.9774 2.00000 156 -4.8779 2.00000 157 -4.8249 2.00000 158 -4.6934 2.00000 159 -4.6245 2.00000 160 -4.6125 2.00000 161 -4.5550 2.00000 162 -4.4723 2.00000 163 -4.4385 2.00000 164 -4.3849 2.00000 165 -4.3088 2.00000 166 -4.2676 2.00000 167 -4.2008 2.00000 168 -4.1768 2.00000 169 -3.7679 2.00000 170 -3.7572 2.00000 171 -3.7082 2.00000 172 -3.5947 2.00000 173 -3.5693 2.00000 174 -3.5535 2.00000 175 -3.4725 2.00000 176 -3.4325 2.00000 177 -3.4276 2.00000 178 -3.4042 2.00000 179 -3.3837 2.00000 180 -3.3725 2.00000 181 -3.3090 2.00000 182 -3.2769 2.00000 183 -3.2396 2.00000 184 -3.2128 2.00000 185 -3.2016 2.00000 186 -3.1809 2.00000 187 -3.1514 2.00000 188 -3.1380 2.00000 189 -3.1004 2.00000 190 -3.0834 2.00000 191 -3.0831 2.00000 192 -3.0423 2.00000 193 -2.9818 2.00000 194 -2.9544 2.00000 195 -2.9510 2.00000 196 -2.8748 2.00000 197 -2.8619 2.00000 198 -2.8568 2.00000 199 -2.8261 2.00000 200 -2.8170 2.00000 201 -2.7415 2.00000 202 -2.6721 2.00000 203 -2.6667 2.00000 204 -2.6500 2.00000 205 -2.6481 2.00000 206 -2.6035 2.00000 207 -2.5677 2.00000 208 -2.5539 2.00000 209 -2.4016 2.00000 210 -2.3886 2.00000 211 -2.3224 2.00000 212 -2.2889 2.00000 213 -2.2649 2.00000 214 -2.2611 2.00000 215 -2.2100 2.00000 216 -2.1449 2.00000 217 -2.1242 2.00000 218 -2.0088 2.00000 219 -1.9459 2.00000 220 -1.9155 2.00000 221 -1.9042 2.00000 222 -1.8297 2.00000 223 -1.8158 2.00000 224 -1.7880 2.00000 225 -1.7733 2.00000 226 -1.7666 2.00000 227 -1.7295 2.00000 228 -1.6736 2.00000 229 -1.6438 2.00000 230 -1.6431 2.00000 231 -1.6165 2.00000 232 -1.6008 2.00000 233 -1.5400 2.00000 234 -1.5359 2.00000 235 -1.4998 2.00000 236 -1.4633 2.00000 237 -1.3450 2.00000 238 -1.3226 2.00000 239 -1.3061 2.00000 240 -1.2745 2.00000 241 -1.2511 2.00000 242 -1.2439 2.00000 243 -1.2105 2.00000 244 -1.2073 2.00000 245 -1.1908 2.00000 246 -1.1602 2.00000 247 -1.1166 2.00000 248 -1.1120 2.00000 249 -1.1026 2.00000 250 -1.1004 2.00000 251 -1.0791 2.00000 252 -1.0271 2.00000 253 -0.9864 2.00000 254 -0.9861 2.00000 255 -0.9773 2.00000 256 -0.9703 2.00000 257 -0.9527 2.00000 258 -0.9271 2.00000 259 -0.9243 2.00000 260 -0.9143 2.00000 261 -0.9065 2.00000 262 -0.8783 2.00000 263 -0.8718 2.00000 264 -0.8501 2.00000 265 -0.8412 2.00000 266 -0.8227 2.00000 267 -0.8138 2.00000 268 -0.8086 2.00000 269 -0.7886 2.00000 270 -0.7849 2.00000 271 -0.7758 2.00000 272 -0.6959 2.00000 273 -0.6956 2.00000 274 -0.6750 2.00000 275 -0.5978 2.00000 276 -0.5797 2.00000 277 -0.5705 2.00000 278 -0.5605 2.00000 279 -0.4284 2.00000 280 -0.3920 2.00000 281 5.1946 0.00000 282 5.4359 0.00000 283 6.1604 0.00000 284 6.2089 0.00000 285 6.2209 0.00000 286 6.4340 0.00000 287 6.7636 0.00000 288 6.7914 0.00000 289 6.8418 0.00000 290 6.8531 0.00000 291 6.9314 0.00000 292 7.0332 0.00000 293 7.0571 0.00000 294 7.1273 0.00000 295 7.1574 0.00000 296 7.2639 0.00000 297 7.3617 0.00000 298 7.3634 0.00000 299 7.3878 0.00000 300 7.5885 0.00000 301 7.6124 0.00000 302 7.6320 0.00000 303 7.6962 0.00000 304 7.7032 0.00000 305 7.7279 0.00000 306 7.7718 0.00000 307 7.7870 0.00000 308 7.8244 0.00000 309 7.9567 0.00000 310 7.9711 0.00000 311 7.9861 0.00000 312 8.0152 0.00000 313 8.0478 0.00000 314 8.0733 0.00000 315 8.0932 0.00000 316 8.1452 0.00000 317 8.2072 0.00000 318 8.2209 0.00000 319 8.2385 0.00000 320 8.2623 0.00000 321 8.3014 0.00000 322 8.3371 0.00000 323 8.3925 0.00000 324 8.4407 0.00000 325 8.4612 0.00000 326 8.4897 0.00000 327 8.5645 0.00000 328 8.5723 0.00000 329 8.5738 0.00000 330 8.6395 0.00000 331 8.6792 0.00000 332 8.7253 0.00000 333 8.7539 0.00000 334 8.7730 0.00000 335 8.8120 0.00000 336 8.8223 0.00000 337 8.8521 0.00000 338 8.8684 0.00000 339 8.8699 0.00000 340 8.8888 0.00000 341 8.8970 0.00000 342 8.8972 0.00000 343 8.9268 0.00000 344 8.9539 0.00000 345 8.9868 0.00000 346 9.0649 0.00000 347 9.0707 0.00000 348 9.0940 0.00000 349 9.1107 0.00000 350 9.1340 0.00000 351 9.1654 0.00000 352 9.2103 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0823 2.00000 2 -28.0823 2.00000 3 -27.7931 2.00000 4 -27.7931 2.00000 5 -27.5877 2.00000 6 -27.5877 2.00000 7 -27.5809 2.00000 8 -27.5809 2.00000 9 -23.4368 2.00000 10 -23.4290 2.00000 11 -23.3742 2.00000 12 -23.3692 2.00000 13 -23.1411 2.00000 14 -23.1318 2.00000 15 -23.0711 2.00000 16 -23.0657 2.00000 17 -20.1971 2.00000 18 -20.1950 2.00000 19 -19.8511 2.00000 20 -19.7877 2.00000 21 -19.7792 2.00000 22 -19.7761 2.00000 23 -19.7630 2.00000 24 -19.7195 2.00000 25 -19.7143 2.00000 26 -19.7121 2.00000 27 -19.6502 2.00000 28 -19.6494 2.00000 29 -19.6274 2.00000 30 -19.6270 2.00000 31 -19.5446 2.00000 32 -19.5437 2.00000 33 -19.5135 2.00000 34 -19.5049 2.00000 35 -19.4809 2.00000 36 -19.4368 2.00000 37 -19.2712 2.00000 38 -19.2521 2.00000 39 -19.2057 2.00000 40 -19.1984 2.00000 41 -19.1845 2.00000 42 -19.1660 2.00000 43 -19.1561 2.00000 44 -19.1558 2.00000 45 -19.1278 2.00000 46 -19.1055 2.00000 47 -19.0484 2.00000 48 -19.0393 2.00000 49 -19.0295 2.00000 50 -19.0235 2.00000 51 -18.9828 2.00000 52 -18.9613 2.00000 53 -18.9521 2.00000 54 -18.9485 2.00000 55 -18.9156 2.00000 56 -18.8886 2.00000 57 -18.8825 2.00000 58 -18.8815 2.00000 59 -18.8380 2.00000 60 -18.8118 2.00000 61 -18.7724 2.00000 62 -18.7455 2.00000 63 -13.4361 2.00000 64 -13.4360 2.00000 65 -13.0375 2.00000 66 -13.0370 2.00000 67 -12.9205 2.00000 68 -12.9201 2.00000 69 -12.7900 2.00000 70 -12.7899 2.00000 71 -11.6055 2.00000 72 -11.6051 2.00000 73 -11.5800 2.00000 74 -11.5793 2.00000 75 -11.5570 2.00000 76 -11.5568 2.00000 77 -11.3333 2.00000 78 -11.3332 2.00000 79 -11.2914 2.00000 80 -11.2905 2.00000 81 -11.2790 2.00000 82 -11.2782 2.00000 83 -11.1713 2.00000 84 -11.1711 2.00000 85 -11.1325 2.00000 86 -11.1325 2.00000 87 -11.1042 2.00000 88 -11.1041 2.00000 89 -11.0832 2.00000 90 -11.0828 2.00000 91 -11.0807 2.00000 92 -11.0805 2.00000 93 -11.0649 2.00000 94 -11.0649 2.00000 95 -9.4018 2.00000 96 -9.2109 2.00000 97 -9.2065 2.00000 98 -9.1970 2.00000 99 -9.0193 2.00000 100 -8.9741 2.00000 101 -8.9467 2.00000 102 -8.7529 2.00000 103 -8.1337 2.00000 104 -8.1105 2.00000 105 -7.8031 2.00000 106 -7.6997 2.00000 107 -7.6833 2.00000 108 -7.6542 2.00000 109 -7.6018 2.00000 110 -7.5896 2.00000 111 -7.5591 2.00000 112 -7.5480 2.00000 113 -7.5031 2.00000 114 -7.5002 2.00000 115 -7.4570 2.00000 116 -7.4274 2.00000 117 -7.4230 2.00000 118 -7.3952 2.00000 119 -7.3491 2.00000 120 -7.2848 2.00000 121 -7.2285 2.00000 122 -7.1774 2.00000 123 -7.1601 2.00000 124 -7.1181 2.00000 125 -7.0207 2.00000 126 -6.9006 2.00000 127 -6.8980 2.00000 128 -6.8785 2.00000 129 -6.7389 2.00000 130 -6.7149 2.00000 131 -6.7059 2.00000 132 -6.6475 2.00000 133 -6.5599 2.00000 134 -6.5461 2.00000 135 -6.5252 2.00000 136 -6.5246 2.00000 137 -6.3504 2.00000 138 -6.3500 2.00000 139 -6.3125 2.00000 140 -6.3042 2.00000 141 -6.2821 2.00000 142 -6.1654 2.00000 143 -6.1611 2.00000 144 -6.1500 2.00000 145 -5.9771 2.00000 146 -5.9525 2.00000 147 -5.7477 2.00000 148 -5.7236 2.00000 149 -5.3244 2.00000 150 -5.2953 2.00000 151 -5.1823 2.00000 152 -5.1310 2.00000 153 -5.1026 2.00000 154 -5.0922 2.00000 155 -4.9327 2.00000 156 -4.9314 2.00000 157 -4.7740 2.00000 158 -4.7337 2.00000 159 -4.6267 2.00000 160 -4.6181 2.00000 161 -4.5063 2.00000 162 -4.4786 2.00000 163 -4.4360 2.00000 164 -4.4178 2.00000 165 -4.3041 2.00000 166 -4.2768 2.00000 167 -4.2116 2.00000 168 -4.1705 2.00000 169 -3.7673 2.00000 170 -3.7605 2.00000 171 -3.6970 2.00000 172 -3.5868 2.00000 173 -3.5825 2.00000 174 -3.5468 2.00000 175 -3.4867 2.00000 176 -3.4315 2.00000 177 -3.4152 2.00000 178 -3.4121 2.00000 179 -3.3812 2.00000 180 -3.3717 2.00000 181 -3.3328 2.00000 182 -3.2519 2.00000 183 -3.2302 2.00000 184 -3.2086 2.00000 185 -3.1884 2.00000 186 -3.1830 2.00000 187 -3.1524 2.00000 188 -3.1512 2.00000 189 -3.1223 2.00000 190 -3.0796 2.00000 191 -3.0671 2.00000 192 -3.0474 2.00000 193 -2.9715 2.00000 194 -2.9325 2.00000 195 -2.9251 2.00000 196 -2.8941 2.00000 197 -2.8553 2.00000 198 -2.8358 2.00000 199 -2.8185 2.00000 200 -2.8173 2.00000 201 -2.7536 2.00000 202 -2.7400 2.00000 203 -2.6594 2.00000 204 -2.6590 2.00000 205 -2.6257 2.00000 206 -2.6095 2.00000 207 -2.5739 2.00000 208 -2.5570 2.00000 209 -2.3920 2.00000 210 -2.3642 2.00000 211 -2.3179 2.00000 212 -2.3132 2.00000 213 -2.2661 2.00000 214 -2.2335 2.00000 215 -2.2310 2.00000 216 -2.1451 2.00000 217 -2.1135 2.00000 218 -2.0260 2.00000 219 -1.9644 2.00000 220 -1.9212 2.00000 221 -1.8902 2.00000 222 -1.8323 2.00000 223 -1.8041 2.00000 224 -1.7976 2.00000 225 -1.7858 2.00000 226 -1.7804 2.00000 227 -1.7311 2.00000 228 -1.6873 2.00000 229 -1.6357 2.00000 230 -1.6291 2.00000 231 -1.6103 2.00000 232 -1.6013 2.00000 233 -1.5580 2.00000 234 -1.5176 2.00000 235 -1.4742 2.00000 236 -1.4594 2.00000 237 -1.3450 2.00000 238 -1.3080 2.00000 239 -1.2990 2.00000 240 -1.2877 2.00000 241 -1.2846 2.00000 242 -1.2369 2.00000 243 -1.2230 2.00000 244 -1.2001 2.00000 245 -1.1978 2.00000 246 -1.1534 2.00000 247 -1.1383 2.00000 248 -1.1215 2.00000 249 -1.1076 2.00000 250 -1.0700 2.00000 251 -1.0606 2.00000 252 -1.0409 2.00000 253 -1.0160 2.00000 254 -0.9901 2.00000 255 -0.9762 2.00000 256 -0.9666 2.00000 257 -0.9552 2.00000 258 -0.9226 2.00000 259 -0.9043 2.00000 260 -0.8946 2.00000 261 -0.8746 2.00000 262 -0.8657 2.00000 263 -0.8532 2.00000 264 -0.8442 2.00000 265 -0.8329 2.00000 266 -0.8319 2.00000 267 -0.8228 2.00000 268 -0.8192 2.00000 269 -0.8088 2.00000 270 -0.8009 2.00000 271 -0.7542 2.00000 272 -0.7353 2.00000 273 -0.6882 2.00000 274 -0.6778 2.00000 275 -0.6313 2.00000 276 -0.5827 2.00000 277 -0.5700 2.00000 278 -0.5118 2.00000 279 -0.4266 2.00000 280 -0.4146 2.00000 281 5.3474 0.00000 282 5.7149 0.00000 283 5.7653 0.00000 284 5.8058 0.00000 285 6.3560 0.00000 286 6.4776 0.00000 287 6.6188 0.00000 288 6.7188 0.00000 289 6.8663 0.00000 290 6.8905 0.00000 291 7.0655 0.00000 292 7.0968 0.00000 293 7.1352 0.00000 294 7.1682 0.00000 295 7.2025 0.00000 296 7.3161 0.00000 297 7.3628 0.00000 298 7.4260 0.00000 299 7.4987 0.00000 300 7.5313 0.00000 301 7.5411 0.00000 302 7.6287 0.00000 303 7.6312 0.00000 304 7.7404 0.00000 305 7.7951 0.00000 306 7.7956 0.00000 307 7.8861 0.00000 308 7.8991 0.00000 309 7.9138 0.00000 310 7.9390 0.00000 311 7.9434 0.00000 312 8.0189 0.00000 313 8.0325 0.00000 314 8.0657 0.00000 315 8.0969 0.00000 316 8.1436 0.00000 317 8.1578 0.00000 318 8.1698 0.00000 319 8.1896 0.00000 320 8.2596 0.00000 321 8.3409 0.00000 322 8.3919 0.00000 323 8.4155 0.00000 324 8.4451 0.00000 325 8.4592 0.00000 326 8.4730 0.00000 327 8.4809 0.00000 328 8.5310 0.00000 329 8.5747 0.00000 330 8.6023 0.00000 331 8.6196 0.00000 332 8.6536 0.00000 333 8.6564 0.00000 334 8.7308 0.00000 335 8.7708 0.00000 336 8.7805 0.00000 337 8.8107 0.00000 338 8.8142 0.00000 339 8.8467 0.00000 340 8.8628 0.00000 341 8.9150 0.00000 342 8.9528 0.00000 343 9.0193 0.00000 344 9.0218 0.00000 345 9.0786 0.00000 346 9.0873 0.00000 347 9.0908 0.00000 348 9.1254 0.00000 349 9.1445 0.00000 350 9.1926 0.00000 351 9.2232 0.00000 352 9.2435 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0823 2.00000 2 -28.0823 2.00000 3 -27.7931 2.00000 4 -27.7931 2.00000 5 -27.5877 2.00000 6 -27.5876 2.00000 7 -27.5810 2.00000 8 -27.5809 2.00000 9 -23.4360 2.00000 10 -23.4298 2.00000 11 -23.3751 2.00000 12 -23.3684 2.00000 13 -23.1416 2.00000 14 -23.1313 2.00000 15 -23.0706 2.00000 16 -23.0663 2.00000 17 -20.1972 2.00000 18 -20.1951 2.00000 19 -19.8512 2.00000 20 -19.7796 2.00000 21 -19.7792 2.00000 22 -19.7765 2.00000 23 -19.7701 2.00000 24 -19.7243 2.00000 25 -19.7176 2.00000 26 -19.7034 2.00000 27 -19.6515 2.00000 28 -19.6489 2.00000 29 -19.6301 2.00000 30 -19.6252 2.00000 31 -19.5473 2.00000 32 -19.5418 2.00000 33 -19.5121 2.00000 34 -19.5052 2.00000 35 -19.4806 2.00000 36 -19.4375 2.00000 37 -19.2652 2.00000 38 -19.2558 2.00000 39 -19.2134 2.00000 40 -19.1920 2.00000 41 -19.1866 2.00000 42 -19.1651 2.00000 43 -19.1586 2.00000 44 -19.1556 2.00000 45 -19.1253 2.00000 46 -19.1082 2.00000 47 -19.0511 2.00000 48 -19.0385 2.00000 49 -19.0304 2.00000 50 -19.0041 2.00000 51 -18.9946 2.00000 52 -18.9629 2.00000 53 -18.9534 2.00000 54 -18.9494 2.00000 55 -18.9158 2.00000 56 -18.8877 2.00000 57 -18.8827 2.00000 58 -18.8807 2.00000 59 -18.8375 2.00000 60 -18.8122 2.00000 61 -18.7726 2.00000 62 -18.7455 2.00000 63 -13.4365 2.00000 64 -13.4356 2.00000 65 -13.0372 2.00000 66 -13.0372 2.00000 67 -12.9212 2.00000 68 -12.9192 2.00000 69 -12.7924 2.00000 70 -12.7875 2.00000 71 -11.6054 2.00000 72 -11.6054 2.00000 73 -11.5812 2.00000 74 -11.5781 2.00000 75 -11.5570 2.00000 76 -11.5567 2.00000 77 -11.3335 2.00000 78 -11.3330 2.00000 79 -11.2917 2.00000 80 -11.2900 2.00000 81 -11.2789 2.00000 82 -11.2788 2.00000 83 -11.1758 2.00000 84 -11.1658 2.00000 85 -11.1357 2.00000 86 -11.1304 2.00000 87 -11.1063 2.00000 88 -11.1020 2.00000 89 -11.0841 2.00000 90 -11.0815 2.00000 91 -11.0815 2.00000 92 -11.0800 2.00000 93 -11.0656 2.00000 94 -11.0641 2.00000 95 -9.4030 2.00000 96 -9.2052 2.00000 97 -9.2020 2.00000 98 -9.1916 2.00000 99 -9.0327 2.00000 100 -8.9721 2.00000 101 -8.9551 2.00000 102 -8.7467 2.00000 103 -8.1342 2.00000 104 -8.1112 2.00000 105 -7.8089 2.00000 106 -7.6909 2.00000 107 -7.6704 2.00000 108 -7.6506 2.00000 109 -7.6214 2.00000 110 -7.5919 2.00000 111 -7.5726 2.00000 112 -7.5398 2.00000 113 -7.5068 2.00000 114 -7.4817 2.00000 115 -7.4742 2.00000 116 -7.4297 2.00000 117 -7.4076 2.00000 118 -7.4047 2.00000 119 -7.3171 2.00000 120 -7.2921 2.00000 121 -7.2239 2.00000 122 -7.1834 2.00000 123 -7.1709 2.00000 124 -7.1372 2.00000 125 -7.0120 2.00000 126 -6.8989 2.00000 127 -6.8781 2.00000 128 -6.8727 2.00000 129 -6.7576 2.00000 130 -6.7248 2.00000 131 -6.7131 2.00000 132 -6.6093 2.00000 133 -6.6005 2.00000 134 -6.5831 2.00000 135 -6.5260 2.00000 136 -6.4826 2.00000 137 -6.3494 2.00000 138 -6.3306 2.00000 139 -6.3201 2.00000 140 -6.3023 2.00000 141 -6.2754 2.00000 142 -6.1923 2.00000 143 -6.1532 2.00000 144 -6.1401 2.00000 145 -5.9913 2.00000 146 -5.9356 2.00000 147 -5.7405 2.00000 148 -5.7362 2.00000 149 -5.3382 2.00000 150 -5.2478 2.00000 151 -5.1777 2.00000 152 -5.1430 2.00000 153 -5.1347 2.00000 154 -5.0750 2.00000 155 -4.9593 2.00000 156 -4.9223 2.00000 157 -4.7929 2.00000 158 -4.6813 2.00000 159 -4.6804 2.00000 160 -4.5870 2.00000 161 -4.4862 2.00000 162 -4.4815 2.00000 163 -4.4700 2.00000 164 -4.4124 2.00000 165 -4.2974 2.00000 166 -4.2839 2.00000 167 -4.2124 2.00000 168 -4.1765 2.00000 169 -3.7652 2.00000 170 -3.7564 2.00000 171 -3.7116 2.00000 172 -3.6142 2.00000 173 -3.5610 2.00000 174 -3.5185 2.00000 175 -3.4867 2.00000 176 -3.4222 2.00000 177 -3.4126 2.00000 178 -3.4014 2.00000 179 -3.3813 2.00000 180 -3.3761 2.00000 181 -3.2905 2.00000 182 -3.2872 2.00000 183 -3.2585 2.00000 184 -3.2171 2.00000 185 -3.2135 2.00000 186 -3.1582 2.00000 187 -3.1270 2.00000 188 -3.1127 2.00000 189 -3.0997 2.00000 190 -3.0971 2.00000 191 -3.0744 2.00000 192 -3.0520 2.00000 193 -3.0096 2.00000 194 -2.9589 2.00000 195 -2.9442 2.00000 196 -2.8697 2.00000 197 -2.8651 2.00000 198 -2.8341 2.00000 199 -2.8114 2.00000 200 -2.8030 2.00000 201 -2.7368 2.00000 202 -2.7190 2.00000 203 -2.6723 2.00000 204 -2.6626 2.00000 205 -2.6399 2.00000 206 -2.5842 2.00000 207 -2.5752 2.00000 208 -2.5518 2.00000 209 -2.4299 2.00000 210 -2.3504 2.00000 211 -2.3371 2.00000 212 -2.2881 2.00000 213 -2.2702 2.00000 214 -2.2420 2.00000 215 -2.2154 2.00000 216 -2.1474 2.00000 217 -2.1084 2.00000 218 -2.0384 2.00000 219 -1.9495 2.00000 220 -1.9232 2.00000 221 -1.9168 2.00000 222 -1.8359 2.00000 223 -1.8065 2.00000 224 -1.7998 2.00000 225 -1.7900 2.00000 226 -1.7718 2.00000 227 -1.7303 2.00000 228 -1.6962 2.00000 229 -1.6450 2.00000 230 -1.6087 2.00000 231 -1.6080 2.00000 232 -1.6029 2.00000 233 -1.5583 2.00000 234 -1.5207 2.00000 235 -1.4837 2.00000 236 -1.4341 2.00000 237 -1.3439 2.00000 238 -1.3197 2.00000 239 -1.3064 2.00000 240 -1.2899 2.00000 241 -1.2709 2.00000 242 -1.2598 2.00000 243 -1.2526 2.00000 244 -1.1908 2.00000 245 -1.1808 2.00000 246 -1.1683 2.00000 247 -1.1419 2.00000 248 -1.1238 2.00000 249 -1.0985 2.00000 250 -1.0767 2.00000 251 -1.0397 2.00000 252 -1.0273 2.00000 253 -0.9956 2.00000 254 -0.9810 2.00000 255 -0.9744 2.00000 256 -0.9625 2.00000 257 -0.9360 2.00000 258 -0.9253 2.00000 259 -0.9085 2.00000 260 -0.9030 2.00000 261 -0.8923 2.00000 262 -0.8845 2.00000 263 -0.8617 2.00000 264 -0.8523 2.00000 265 -0.8436 2.00000 266 -0.8178 2.00000 267 -0.8163 2.00000 268 -0.8090 2.00000 269 -0.8043 2.00000 270 -0.7815 2.00000 271 -0.7711 2.00000 272 -0.7204 2.00000 273 -0.6989 2.00000 274 -0.6782 2.00000 275 -0.6388 2.00000 276 -0.5966 2.00000 277 -0.5635 2.00000 278 -0.5240 2.00000 279 -0.4132 2.00000 280 -0.4121 2.00000 281 5.4412 0.00000 282 5.6820 0.00000 283 5.9017 0.00000 284 5.9714 0.00000 285 6.0145 0.00000 286 6.2102 0.00000 287 6.5097 0.00000 288 6.6781 0.00000 289 6.8856 0.00000 290 6.9258 0.00000 291 7.1110 0.00000 292 7.1291 0.00000 293 7.1806 0.00000 294 7.3208 0.00000 295 7.3424 0.00000 296 7.3514 0.00000 297 7.3614 0.00000 298 7.4256 0.00000 299 7.4460 0.00000 300 7.5400 0.00000 301 7.5574 0.00000 302 7.7344 0.00000 303 7.7465 0.00000 304 7.7554 0.00000 305 7.7739 0.00000 306 7.8121 0.00000 307 7.8173 0.00000 308 7.8677 0.00000 309 7.8862 0.00000 310 7.9356 0.00000 311 8.0087 0.00000 312 8.0542 0.00000 313 8.0644 0.00000 314 8.0708 0.00000 315 8.1000 0.00000 316 8.1104 0.00000 317 8.1570 0.00000 318 8.2241 0.00000 319 8.2283 0.00000 320 8.2396 0.00000 321 8.2614 0.00000 322 8.2733 0.00000 323 8.3267 0.00000 324 8.3348 0.00000 325 8.4322 0.00000 326 8.4704 0.00000 327 8.5054 0.00000 328 8.5684 0.00000 329 8.5709 0.00000 330 8.5730 0.00000 331 8.6219 0.00000 332 8.6569 0.00000 333 8.6604 0.00000 334 8.7040 0.00000 335 8.7490 0.00000 336 8.7532 0.00000 337 8.7963 0.00000 338 8.8264 0.00000 339 8.8718 0.00000 340 8.8857 0.00000 341 8.8921 0.00000 342 8.8967 0.00000 343 8.9583 0.00000 344 9.0276 0.00000 345 9.0519 0.00000 346 9.0618 0.00000 347 9.1713 0.00000 348 9.1716 0.00000 349 9.1999 0.00000 350 9.2249 0.00000 351 9.2529 0.00000 352 9.2700 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.130 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.130 -2.147 -0.000 -0.001 -0.003 -0.000 -0.001 -0.003 -0.000 -0.000 -16.750 0.000 -0.000 -16.503 0.000 -0.000 -0.000 -0.001 0.000 -16.753 0.001 0.000 -16.507 0.001 -0.002 -0.003 -0.000 0.001 -16.754 -0.000 0.001 -16.507 -0.000 -0.000 -16.503 0.000 -0.000 -16.253 0.000 -0.000 -0.000 -0.001 0.000 -16.507 0.001 0.000 -16.257 0.001 -0.002 -0.003 -0.000 0.001 -16.507 -0.000 0.001 -16.257 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.002 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.010 -0.041 0.000 0.010 0.042 0.000 0.000 0.001 -0.001 0.001 -0.006 0.218 0.000 0.078 0.058 0.000 -0.071 -0.036 0.000 0.000 0.000 -0.001 -0.003 0.000 0.000 3.456 0.000 0.000 -1.416 0.000 0.000 0.039 0.004 0.000 0.000 0.000 -0.010 0.078 0.000 3.205 -0.014 0.000 -1.209 0.022 0.000 0.000 0.035 -0.008 -0.005 -0.041 0.058 0.000 -0.014 3.201 -0.000 0.022 -1.204 0.000 0.000 -0.024 -0.013 0.001 0.000 0.000 -1.416 0.000 -0.000 1.387 0.000 0.000 -0.030 -0.004 0.000 0.000 0.000 0.010 -0.071 0.000 -1.209 0.022 0.000 1.222 -0.031 0.000 0.000 -0.030 0.011 0.005 0.042 -0.036 0.000 0.022 -1.204 0.000 -0.031 1.217 0.000 0.000 0.018 0.012 0.003 0.000 0.000 0.039 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.004 0.000 0.000 -0.004 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.035 -0.024 0.000 -0.030 0.018 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.008 -0.013 0.000 0.011 0.012 0.000 0.000 0.001 0.002 -0.000 0.001 -0.003 0.000 -0.005 0.001 0.000 0.005 0.003 0.000 0.000 -0.001 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2987033 Edisp (eV): -12.60779 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.75301 1156.75301 1156.75301 Ewald -5411.79853 -8145.69610 -7446.22817 0.00000 -0.00000 373.24705 Hartree 5801.25020 3983.10209 4279.89800 0.00000 -0.00003 313.84405 E(xc) -2509.55962 -2514.34871 -2511.48011 0.00016 0.00002 0.91327 Local -8668.95575 -4310.62608 -5153.21530 0.00165 -0.00001 -693.97894 n-local -687.70375 -696.45160 -690.17834 -0.01421 0.00001 -2.32945 augment 157.02969 169.07041 158.30131 -0.00027 0.00046 1.57923 Kinetic 10175.46342 10373.33930 10220.76955 0.06321 0.00284 5.91850 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.58438 -14.70086 -13.88525 -0.00000 0.00000 0.41531 ------------------------------------------------------------------------------------- Total -1.10572 0.44146 0.73471 0.00000 0.00000 -0.39098 in kB -1.18678 0.47383 0.78857 0.00000 0.00000 -0.41964 external pressure = 0.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.74 direct lattice vectors reciprocal lattice vectors 19.725044555 0.000000000 -0.184149930 0.050741907 -0.062558176 0.004813354 9.862522277 7.992560368 -0.092074965 0.000000000 0.125116352 0.000000000 -0.898972503 0.000000000 9.476879716 0.000985991 0.000000000 0.105613494 length of vectors 19.725904134 12.694835356 9.519422289 0.080693463 0.125116352 0.105618096 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.256E-05 0.571E+02 0.126E+03 -.233E-11 -.574E+02 0.979E+00 0.000E+00 0.314E+00 -.399E-03 0.316E-06 -.954E-04 0.127E+03 -.256E-05 -.571E+02 -.126E+03 -.753E-12 0.574E+02 -.979E+00 0.000E+00 -.314E+00 0.399E-03 -.316E-06 0.954E-04 -.143E+03 0.582E-05 0.790E+02 0.142E+03 0.998E-11 -.786E+02 0.618E+00 0.000E+00 -.378E+00 -.156E-02 -.506E-06 -.471E-03 0.143E+03 -.582E-05 -.790E+02 -.142E+03 -.923E-11 0.786E+02 -.618E+00 0.000E+00 0.378E+00 0.156E-02 0.506E-06 0.471E-03 -.317E+02 -.729E+02 -.688E+02 0.312E+02 0.724E+02 0.692E+02 0.532E+00 0.477E+00 -.364E+00 -.359E-03 -.166E-02 0.175E-02 0.317E+02 -.729E+02 0.688E+02 -.312E+02 0.724E+02 -.692E+02 -.532E+00 0.477E+00 0.364E+00 0.359E-03 -.166E-02 -.175E-02 0.317E+02 0.729E+02 0.688E+02 -.312E+02 -.724E+02 -.692E+02 -.532E+00 -.477E+00 0.364E+00 0.359E-03 0.166E-02 -.175E-02 -.317E+02 0.729E+02 -.688E+02 0.312E+02 -.724E+02 0.692E+02 0.532E+00 -.477E+00 -.364E+00 -.359E-03 0.166E-02 0.175E-02 -.750E-12 -.220E-13 -.213E-11 0.607E-12 0.852E-12 -.242E-12 0.000E+00 0.000E+00 -.129E-25 0.918E-14 0.435E-12 -.904E-12 0.472E-14 0.557E-13 0.174E-13 0.466E-12 -.536E-13 0.190E-12 0.525E-25 0.000E+00 0.000E+00 -.689E-12 0.480E-12 0.948E-12 -.821E-13 0.500E-14 -.152E-13 -.220E-13 -.630E-12 -.101E-12 0.162E-25 0.000E+00 -.517E-25 0.553E-12 0.352E-13 -.148E-11 -.475E-12 -.448E-12 0.188E-11 0.389E-11 0.863E-11 -.972E-12 -.969E-26 0.000E+00 0.000E+00 -.182E-12 0.190E-12 -.119E-11 0.349E+01 -.116E+01 0.228E+01 -.341E+01 0.139E+01 -.262E+01 -.645E-01 -.200E+00 0.375E+00 -.396E-04 0.705E-03 -.325E-03 -.349E+01 -.116E+01 -.228E+01 0.341E+01 0.139E+01 0.262E+01 0.645E-01 -.200E+00 -.375E+00 0.395E-04 0.705E-03 0.325E-03 -.349E+01 0.116E+01 -.228E+01 0.341E+01 -.139E+01 0.262E+01 0.645E-01 0.200E+00 -.375E+00 0.396E-04 -.705E-03 0.325E-03 0.349E+01 0.116E+01 0.228E+01 -.341E+01 -.139E+01 -.262E+01 -.645E-01 0.200E+00 0.375E+00 -.395E-04 -.705E-03 -.325E-03 -.530E+02 0.664E+00 -.864E+01 0.518E+02 -.285E+01 0.872E+01 0.121E+01 0.232E+01 -.141E+00 -.108E-02 0.115E-02 -.490E-03 0.530E+02 0.664E+00 0.864E+01 -.518E+02 -.285E+01 -.872E+01 -.121E+01 0.232E+01 0.141E+00 0.108E-02 0.115E-02 0.489E-03 0.530E+02 -.664E+00 0.864E+01 -.518E+02 0.285E+01 -.872E+01 -.121E+01 -.232E+01 0.141E+00 0.108E-02 -.115E-02 0.490E-03 -.530E+02 -.664E+00 -.864E+01 0.518E+02 0.285E+01 0.872E+01 0.121E+01 -.232E+01 -.141E+00 -.108E-02 -.115E-02 -.489E-03 0.561E+02 -.107E+02 0.186E+01 -.586E+02 0.121E+02 -.170E+01 0.247E+01 -.152E+01 -.212E+00 0.788E-03 0.247E-02 0.140E-02 -.561E+02 -.107E+02 -.186E+01 0.586E+02 0.121E+02 0.170E+01 -.247E+01 -.152E+01 0.212E+00 -.789E-03 0.247E-02 -.140E-02 -.561E+02 0.107E+02 -.186E+01 0.586E+02 -.121E+02 0.170E+01 -.247E+01 0.152E+01 0.212E+00 -.788E-03 -.247E-02 -.140E-02 0.561E+02 0.107E+02 0.186E+01 -.586E+02 -.121E+02 -.170E+01 0.247E+01 0.152E+01 -.212E+00 0.789E-03 -.247E-02 0.140E-02 -.110E+02 0.178E-05 -.505E+02 0.106E+02 0.604E-11 0.508E+02 0.375E+00 0.000E+00 -.273E+00 -.327E-02 -.272E-06 -.511E-02 0.110E+02 -.178E-05 0.505E+02 -.106E+02 -.813E-11 -.508E+02 -.375E+00 0.000E+00 0.273E+00 0.327E-02 0.272E-06 0.511E-02 0.153E+02 0.234E-05 0.452E+02 -.155E+02 -.101E-11 -.457E+02 0.206E+00 0.000E+00 0.581E+00 0.111E-02 -.419E-06 0.225E-03 -.153E+02 -.234E-05 -.452E+02 0.155E+02 -.154E-11 0.457E+02 -.206E+00 0.000E+00 -.581E+00 -.111E-02 0.419E-06 -.225E-03 0.223E+02 -.799E+02 0.337E+02 -.226E+02 0.801E+02 -.341E+02 0.302E+00 -.984E-01 0.413E+00 -.751E-03 -.741E-03 -.929E-04 -.223E+02 -.799E+02 -.337E+02 0.226E+02 0.801E+02 0.341E+02 -.302E+00 -.984E-01 -.413E+00 0.750E-03 -.741E-03 0.930E-04 -.223E+02 0.799E+02 -.337E+02 0.226E+02 -.801E+02 0.341E+02 -.302E+00 0.984E-01 -.413E+00 0.751E-03 0.741E-03 0.929E-04 0.223E+02 0.799E+02 0.337E+02 -.226E+02 -.801E+02 -.341E+02 0.302E+00 0.984E-01 0.413E+00 -.750E-03 0.741E-03 -.930E-04 0.198E+02 -.223E+03 0.106E+03 -.303E+02 0.258E+03 -.127E+03 0.106E+02 -.351E+02 0.205E+02 0.261E-03 0.389E-02 0.907E-04 -.198E+02 -.223E+03 -.106E+03 0.303E+02 0.258E+03 0.127E+03 -.106E+02 -.351E+02 -.205E+02 -.261E-03 0.389E-02 -.898E-04 -.198E+02 0.223E+03 -.106E+03 0.303E+02 -.258E+03 0.127E+03 -.106E+02 0.351E+02 -.205E+02 -.261E-03 -.389E-02 -.907E-04 0.198E+02 0.223E+03 0.106E+03 -.303E+02 -.258E+03 -.127E+03 0.106E+02 0.351E+02 0.205E+02 0.261E-03 -.389E-02 0.898E-04 0.115E+02 0.221E+03 0.107E+03 -.206E+02 -.259E+03 -.129E+03 0.910E+01 0.372E+02 0.224E+02 -.102E-02 -.876E-03 -.166E-02 -.115E+02 0.221E+03 -.107E+03 0.206E+02 -.259E+03 0.129E+03 -.910E+01 0.372E+02 -.224E+02 0.102E-02 -.876E-03 0.166E-02 -.115E+02 -.221E+03 -.107E+03 0.206E+02 0.259E+03 0.129E+03 -.910E+01 -.372E+02 -.224E+02 0.102E-02 0.876E-03 0.166E-02 0.115E+02 -.221E+03 0.107E+03 -.206E+02 0.259E+03 -.129E+03 0.910E+01 -.372E+02 0.224E+02 -.102E-02 0.876E-03 -.166E-02 0.366E+02 0.135E+02 -.235E+03 -.506E+02 -.149E+02 0.277E+03 0.141E+02 0.138E+01 -.411E+02 -.330E-02 0.310E-03 0.300E-02 -.366E+02 0.135E+02 0.235E+03 0.506E+02 -.149E+02 -.277E+03 -.141E+02 0.138E+01 0.411E+02 0.330E-02 0.310E-03 -.300E-02 -.366E+02 -.135E+02 0.235E+03 0.506E+02 0.149E+02 -.277E+03 -.141E+02 -.138E+01 0.411E+02 0.330E-02 -.310E-03 -.300E-02 0.366E+02 -.135E+02 -.235E+03 -.506E+02 0.149E+02 0.277E+03 0.141E+02 -.138E+01 -.411E+02 -.330E-02 -.310E-03 0.300E-02 -.860E+01 -.202E+03 0.101E+03 0.162E+00 0.236E+03 -.117E+03 0.849E+01 -.340E+02 0.164E+02 0.704E-03 0.137E-02 -.152E-02 0.860E+01 -.202E+03 -.101E+03 -.162E+00 0.236E+03 0.117E+03 -.849E+01 -.340E+02 -.164E+02 -.704E-03 0.137E-02 0.152E-02 0.860E+01 0.202E+03 -.101E+03 -.162E+00 -.236E+03 0.117E+03 -.849E+01 0.340E+02 -.164E+02 -.704E-03 -.137E-02 0.152E-02 -.860E+01 0.202E+03 0.101E+03 0.162E+00 -.236E+03 -.117E+03 0.849E+01 0.340E+02 0.164E+02 0.704E-03 -.137E-02 -.152E-02 0.154E+01 0.185E+03 0.109E+03 -.106E+02 -.217E+03 -.126E+03 0.917E+01 0.322E+02 0.168E+02 -.259E-03 0.371E-02 -.236E-02 -.154E+01 0.185E+03 -.109E+03 0.106E+02 -.217E+03 0.126E+03 -.917E+01 0.322E+02 -.168E+02 0.259E-03 0.371E-02 0.236E-02 -.154E+01 -.185E+03 -.109E+03 0.106E+02 0.217E+03 0.126E+03 -.917E+01 -.322E+02 -.168E+02 0.259E-03 -.371E-02 0.236E-02 0.154E+01 -.185E+03 0.109E+03 -.106E+02 0.217E+03 -.126E+03 0.917E+01 -.322E+02 0.168E+02 -.259E-03 -.371E-02 -.236E-02 0.207E+02 -.247E+02 -.210E+03 -.328E+02 0.269E+02 0.249E+03 0.122E+02 -.211E+01 -.385E+02 -.178E-02 0.355E-02 -.278E-02 -.207E+02 -.247E+02 0.210E+03 0.328E+02 0.269E+02 -.249E+03 -.122E+02 -.211E+01 0.385E+02 0.178E-02 0.355E-02 0.278E-02 -.207E+02 0.247E+02 0.210E+03 0.328E+02 -.269E+02 -.249E+03 -.122E+02 0.211E+01 0.385E+02 0.178E-02 -.355E-02 0.278E-02 0.207E+02 0.247E+02 -.210E+03 -.328E+02 -.269E+02 0.249E+03 0.122E+02 0.211E+01 -.385E+02 -.178E-02 -.355E-02 -.278E-02 -.243E+03 -.515E+02 -.121E+02 0.283E+03 0.586E+02 0.161E+02 -.402E+02 -.721E+01 -.402E+01 -.601E-03 0.157E-02 0.124E-02 0.243E+03 -.515E+02 0.121E+02 -.283E+03 0.586E+02 -.161E+02 0.402E+02 -.721E+01 0.402E+01 0.601E-03 0.157E-02 -.124E-02 0.243E+03 0.515E+02 0.121E+02 -.283E+03 -.586E+02 -.161E+02 0.402E+02 0.721E+01 0.402E+01 0.601E-03 -.157E-02 -.124E-02 -.243E+03 0.515E+02 -.121E+02 0.283E+03 -.586E+02 0.161E+02 -.402E+02 0.721E+01 -.402E+01 -.601E-03 -.157E-02 0.124E-02 -.279E+03 0.134E+02 0.539E+01 0.326E+03 -.151E+02 -.454E+01 -.471E+02 0.171E+01 -.909E+00 -.281E-02 0.163E-02 -.123E-02 0.279E+03 0.134E+02 -.539E+01 -.326E+03 -.151E+02 0.454E+01 0.471E+02 0.171E+01 0.909E+00 0.281E-02 0.163E-02 0.123E-02 0.279E+03 -.134E+02 -.539E+01 -.326E+03 0.151E+02 0.454E+01 0.471E+02 -.171E+01 0.909E+00 0.281E-02 -.163E-02 0.123E-02 -.279E+03 -.134E+02 0.539E+01 0.326E+03 0.151E+02 -.454E+01 -.471E+02 -.171E+01 -.909E+00 -.281E-02 -.163E-02 -.123E-02 0.652E+01 0.105E-04 -.111E+03 -.329E+02 -.127E-11 0.853E+02 0.261E+02 0.000E+00 0.255E+02 -.235E-02 0.188E-06 -.110E-01 -.652E+01 -.105E-04 0.111E+03 0.329E+02 0.597E-12 -.853E+02 -.261E+02 0.000E+00 -.255E+02 0.235E-02 -.188E-06 0.110E-01 -.960E-01 0.437E-05 -.111E+03 -.243E+01 0.508E-11 0.781E+02 0.249E+01 0.000E+00 0.328E+02 -.230E-02 0.332E-06 -.396E-03 0.960E-01 -.437E-05 0.111E+03 0.243E+01 -.190E-11 -.781E+02 -.249E+01 0.000E+00 -.328E+02 0.230E-02 -.332E-06 0.396E-03 0.248E+02 0.533E+02 -.904E+01 -.299E+02 -.200E+02 0.898E+00 0.508E+01 -.333E+02 0.815E+01 -.122E-02 -.291E-02 -.277E-02 -.248E+02 0.533E+02 0.904E+01 0.299E+02 -.200E+02 -.898E+00 -.508E+01 -.333E+02 -.815E+01 0.122E-02 -.291E-02 0.277E-02 -.248E+02 -.533E+02 0.904E+01 0.299E+02 0.200E+02 -.898E+00 -.508E+01 0.333E+02 -.815E+01 0.122E-02 0.291E-02 0.277E-02 0.248E+02 -.533E+02 -.904E+01 -.299E+02 0.200E+02 0.898E+00 0.508E+01 0.333E+02 0.815E+01 -.122E-02 0.291E-02 -.277E-02 0.205E+02 -.111E+03 0.158E+03 -.561E+02 0.105E+03 -.175E+03 0.357E+02 0.617E+01 0.179E+02 0.476E-03 0.176E-02 -.170E-02 -.205E+02 -.111E+03 -.158E+03 0.561E+02 0.105E+03 0.175E+03 -.357E+02 0.617E+01 -.179E+02 -.476E-03 0.176E-02 0.170E-02 -.205E+02 0.111E+03 -.158E+03 0.561E+02 -.105E+03 0.175E+03 -.357E+02 -.617E+01 -.179E+02 -.476E-03 -.176E-02 0.170E-02 0.205E+02 0.111E+03 0.158E+03 -.561E+02 -.105E+03 -.175E+03 0.357E+02 -.617E+01 0.179E+02 0.476E-03 -.176E-02 -.170E-02 -.724E+01 0.694E+02 0.108E+03 -.182E+02 -.424E+02 -.120E+03 0.254E+02 -.270E+02 0.123E+02 -.247E-02 0.523E-02 -.197E-02 0.724E+01 0.694E+02 -.108E+03 0.182E+02 -.424E+02 0.120E+03 -.254E+02 -.270E+02 -.123E+02 0.247E-02 0.523E-02 0.197E-02 0.724E+01 -.694E+02 -.108E+03 0.182E+02 0.424E+02 0.120E+03 -.254E+02 0.270E+02 -.123E+02 0.247E-02 -.523E-02 0.197E-02 -.724E+01 -.694E+02 0.108E+03 -.182E+02 0.424E+02 -.120E+03 0.254E+02 0.270E+02 0.123E+02 -.247E-02 -.523E-02 -.197E-02 -.238E+02 0.267E+02 -.263E+02 0.448E+02 -.403E+01 0.387E+02 -.211E+02 -.226E+02 -.125E+02 -.111E-02 0.369E-02 -.291E-02 0.238E+02 0.267E+02 0.263E+02 -.448E+02 -.403E+01 -.387E+02 0.211E+02 -.226E+02 0.125E+02 0.111E-02 0.369E-02 0.291E-02 0.238E+02 -.267E+02 0.263E+02 -.448E+02 0.403E+01 -.387E+02 0.211E+02 0.226E+02 0.125E+02 0.111E-02 -.369E-02 0.291E-02 -.238E+02 -.267E+02 -.263E+02 0.448E+02 0.403E+01 0.387E+02 -.211E+02 0.226E+02 -.125E+02 -.111E-02 -.369E-02 -.291E-02 0.389E+02 -.101E-06 -.539E+02 -.662E+02 0.185E-13 0.304E+02 0.272E+02 0.000E+00 0.236E+02 -.321E-02 0.295E-06 0.579E-02 -.389E+02 0.101E-06 0.539E+02 0.662E+02 0.160E-11 -.304E+02 -.272E+02 0.000E+00 -.236E+02 0.321E-02 -.295E-06 -.579E-02 -.753E+02 0.396E-05 -.848E+01 0.834E+02 0.600E-12 0.734E+01 -.786E+01 -.106E-21 0.129E+01 -.433E-05 -.849E-08 -.717E-03 0.753E+02 -.396E-05 0.848E+01 -.834E+02 -.698E-12 -.734E+01 0.786E+01 0.106E-21 -.129E+01 0.433E-05 0.849E-08 0.717E-03 0.272E+01 0.642E-06 -.973E+02 -.343E+01 -.879E-13 0.106E+03 0.681E+00 0.000E+00 -.834E+01 -.529E-04 0.612E-07 -.224E-03 -.272E+01 -.642E-06 0.973E+02 0.343E+01 -.924E-13 -.106E+03 -.681E+00 0.000E+00 0.834E+01 0.529E-04 -.612E-07 0.224E-03 -.512E+02 0.307E-05 -.392E+02 0.576E+02 0.589E-12 0.422E+02 -.656E+01 0.169E-20 -.292E+01 -.762E-03 0.716E-07 -.883E-04 0.512E+02 -.307E-05 0.392E+02 -.576E+02 -.105E-12 -.422E+02 0.656E+01 -.169E-20 0.292E+01 0.762E-03 -.716E-07 0.883E-04 0.507E+02 -.148E-06 -.880E+02 -.560E+02 0.416E-12 0.946E+02 0.543E+01 0.000E+00 -.644E+01 -.237E-03 0.209E-07 0.264E-03 -.507E+02 0.148E-06 0.880E+02 0.560E+02 -.117E-12 -.946E+02 -.543E+01 0.000E+00 0.644E+01 0.237E-03 -.209E-07 -.264E-03 -.356E+02 0.288E+02 -.478E+02 0.400E+02 -.309E+02 0.528E+02 -.439E+01 0.205E+01 -.503E+01 0.276E-03 -.183E-03 0.302E-03 0.356E+02 0.288E+02 0.478E+02 -.400E+02 -.309E+02 -.528E+02 0.439E+01 0.205E+01 0.503E+01 -.276E-03 -.183E-03 -.302E-03 0.356E+02 -.288E+02 0.478E+02 -.400E+02 0.309E+02 -.528E+02 0.439E+01 -.205E+01 0.503E+01 -.276E-03 0.183E-03 -.302E-03 -.356E+02 -.288E+02 -.478E+02 0.400E+02 0.309E+02 0.528E+02 -.439E+01 -.205E+01 -.503E+01 0.276E-03 0.183E-03 0.302E-03 0.406E+02 0.655E+02 0.203E+02 -.448E+02 -.716E+02 -.226E+02 0.421E+01 0.610E+01 0.225E+01 0.153E-03 0.322E-03 0.125E-03 -.406E+02 0.655E+02 -.203E+02 0.448E+02 -.716E+02 0.226E+02 -.421E+01 0.610E+01 -.225E+01 -.153E-03 0.322E-03 -.125E-03 -.406E+02 -.655E+02 -.203E+02 0.448E+02 0.716E+02 0.226E+02 -.421E+01 -.610E+01 -.225E+01 -.153E-03 -.322E-03 -.125E-03 0.406E+02 -.655E+02 0.203E+02 -.448E+02 0.716E+02 -.226E+02 0.421E+01 -.610E+01 0.225E+01 0.153E-03 -.322E-03 0.125E-03 -.628E+02 -.182E+02 0.472E+02 0.698E+02 0.178E+02 -.507E+02 -.698E+01 0.444E+00 0.357E+01 -.337E-03 0.158E-03 -.134E-03 0.628E+02 -.182E+02 -.472E+02 -.698E+02 0.178E+02 0.507E+02 0.698E+01 0.444E+00 -.357E+01 0.337E-03 0.158E-03 0.134E-03 0.628E+02 0.182E+02 -.472E+02 -.698E+02 -.178E+02 0.507E+02 0.698E+01 -.444E+00 -.357E+01 0.337E-03 -.158E-03 0.134E-03 -.628E+02 0.182E+02 0.472E+02 0.698E+02 -.178E+02 -.507E+02 -.698E+01 -.444E+00 0.357E+01 -.337E-03 -.158E-03 -.134E-03 -.194E+02 -.457E+02 -.223E+02 0.207E+02 0.491E+02 0.290E+02 -.138E+01 -.349E+01 -.676E+01 -.737E-04 0.141E-03 -.143E-03 0.194E+02 -.457E+02 0.223E+02 -.207E+02 0.491E+02 -.290E+02 0.138E+01 -.349E+01 0.676E+01 0.737E-04 0.141E-03 0.143E-03 0.194E+02 0.457E+02 0.223E+02 -.207E+02 -.491E+02 -.290E+02 0.138E+01 0.349E+01 0.676E+01 0.737E-04 -.141E-03 0.143E-03 -.194E+02 0.457E+02 -.223E+02 0.207E+02 -.491E+02 0.290E+02 -.138E+01 0.349E+01 -.676E+01 -.737E-04 -.141E-03 -.143E-03 -.630E+02 0.360E+02 0.481E+02 0.696E+02 -.384E+02 -.524E+02 -.658E+01 0.238E+01 0.433E+01 -.338E-03 0.680E-03 0.232E-03 0.630E+02 0.360E+02 -.481E+02 -.696E+02 -.384E+02 0.524E+02 0.658E+01 0.238E+01 -.433E+01 0.338E-03 0.680E-03 -.232E-03 0.630E+02 -.360E+02 -.481E+02 -.696E+02 0.384E+02 0.524E+02 0.658E+01 -.238E+01 -.433E+01 0.338E-03 -.680E-03 -.232E-03 -.630E+02 -.360E+02 0.481E+02 0.696E+02 0.384E+02 -.524E+02 -.658E+01 -.238E+01 0.433E+01 -.338E-03 -.680E-03 0.232E-03 0.677E-02 0.561E+02 -.275E+02 -.975E+00 -.613E+02 0.338E+02 0.104E+01 0.527E+01 -.624E+01 0.163E-03 0.772E-03 0.546E-04 -.677E-02 0.561E+02 0.275E+02 0.975E+00 -.613E+02 -.338E+02 -.104E+01 0.527E+01 0.624E+01 -.163E-03 0.772E-03 -.545E-04 -.677E-02 -.561E+02 0.275E+02 0.975E+00 0.613E+02 -.338E+02 -.104E+01 -.527E+01 0.624E+01 -.163E-03 -.772E-03 -.546E-04 0.677E-02 -.561E+02 -.275E+02 -.975E+00 0.613E+02 0.338E+02 0.104E+01 -.527E+01 -.624E+01 0.163E-03 -.772E-03 0.545E-04 -.582E+01 0.794E+02 -.202E+01 0.670E+01 -.873E+02 0.129E+01 -.891E+00 0.773E+01 0.690E+00 0.369E-04 0.189E-03 -.199E-03 0.582E+01 0.794E+02 0.202E+01 -.670E+01 -.873E+02 -.129E+01 0.891E+00 0.773E+01 -.690E+00 -.370E-04 0.189E-03 0.199E-03 0.582E+01 -.794E+02 0.202E+01 -.670E+01 0.873E+02 -.129E+01 0.891E+00 -.773E+01 -.690E+00 -.369E-04 -.189E-03 0.199E-03 -.582E+01 -.794E+02 -.202E+01 0.670E+01 0.873E+02 0.129E+01 -.891E+00 -.773E+01 0.690E+00 0.370E-04 -.189E-03 -.199E-03 0.450E+02 -.107E+02 0.199E+02 -.518E+02 0.123E+02 -.235E+02 0.681E+01 -.167E+01 0.364E+01 -.228E-03 0.432E-03 -.221E-03 -.450E+02 -.107E+02 -.199E+02 0.518E+02 0.123E+02 0.235E+02 -.681E+01 -.167E+01 -.364E+01 0.228E-03 0.432E-03 0.221E-03 -.450E+02 0.107E+02 -.199E+02 0.518E+02 -.123E+02 0.235E+02 -.681E+01 0.167E+01 -.364E+01 0.228E-03 -.432E-03 0.221E-03 0.450E+02 0.107E+02 0.199E+02 -.518E+02 -.123E+02 -.235E+02 0.681E+01 0.167E+01 0.364E+01 -.228E-03 -.432E-03 -.221E-03 -.582E+02 -.345E-05 0.123E+02 0.653E+02 -.452E-12 -.146E+02 -.709E+01 -.424E-21 0.218E+01 0.596E-04 0.522E-07 0.348E-03 0.582E+02 0.345E-05 -.123E+02 -.653E+02 0.527E-12 0.146E+02 0.709E+01 0.424E-21 -.218E+01 -.596E-04 -.522E-07 -.348E-03 0.157E+02 0.253E-06 -.796E+02 -.163E+02 0.386E-12 0.878E+02 0.585E+00 0.000E+00 -.810E+01 -.489E-03 0.251E-07 0.424E-03 -.157E+02 -.253E-06 0.796E+02 0.163E+02 0.596E-12 -.878E+02 -.585E+00 0.000E+00 0.810E+01 0.489E-03 -.251E-07 -.424E-03 ----------------------------------------------------------------------------------------------- -.758E-10 -.147E-09 0.678E-10 -.369E-12 0.121E-12 -.540E-12 0.178E-14 -.160E-13 0.213E-13 -.180E-11 0.107E-10 -.103E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35228 0.00000 3.87217 -0.011474 0.000000 0.045468 5.47379 0.00000 5.42056 0.011474 0.000000 -0.045468 2.89732 0.00000 8.65042 -0.023543 0.000000 0.022541 15.92875 0.00000 0.64231 0.023543 0.000000 -0.022541 22.80023 4.93953 7.78146 0.044008 -0.001663 -0.021800 15.75089 4.93953 1.32712 -0.044008 -0.001663 0.021800 5.88837 3.05303 1.41920 -0.044008 0.001663 0.021800 12.93770 3.05303 7.87353 0.044008 0.001663 -0.021800 9.41304 0.00000 4.64636 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.48177 3.99628 4.69240 -0.000000 0.000000 0.000000 14.34430 3.99628 4.60033 -0.000000 0.000000 0.000000 19.50941 3.99293 2.18288 0.016451 0.018192 0.040438 19.04170 3.99293 6.92570 -0.016451 0.018192 -0.040438 9.17918 3.99963 7.01778 -0.016451 -0.018192 -0.040438 9.64689 3.99963 2.27495 0.016451 -0.018192 0.040438 21.17751 5.27096 4.70141 -0.001915 0.123709 -0.048362 17.37361 5.27096 4.40717 0.001915 0.123709 0.048362 7.51109 2.72160 4.49924 0.001915 -0.123709 0.048362 11.31498 2.72160 4.79349 -0.001915 -0.123709 -0.048362 16.91885 2.71470 9.17969 -0.060446 -0.174249 -0.055916 21.63226 2.71470 -0.07111 0.060446 -0.174249 0.055916 11.76974 5.27786 0.02097 0.060446 0.174249 0.055916 7.05633 5.27786 9.27176 -0.060446 0.174249 -0.055916 3.89531 0.00000 2.45124 0.010834 0.000000 -0.014370 14.93076 0.00000 6.84149 -0.010834 0.000000 0.014370 2.12577 0.00000 5.51526 -0.010363 0.000000 0.033619 16.70031 0.00000 3.77747 0.010363 0.000000 -0.033619 23.23365 6.20141 1.09544 -0.016128 0.012329 0.004951 15.31747 6.20141 8.01314 0.016128 0.012329 -0.004951 5.45494 1.79115 8.10521 0.016128 -0.012329 -0.004951 13.37113 1.79115 1.18752 -0.016128 -0.012329 0.004951 20.26293 3.81569 8.53052 0.012868 0.014434 0.008185 18.28818 3.81569 0.57806 -0.012868 0.014434 -0.008185 8.42566 4.17687 0.67013 -0.012868 -0.014434 -0.008185 10.40041 4.17687 8.62260 0.012868 -0.014434 0.008185 20.77203 4.16311 3.82064 0.062861 -0.031560 -0.041678 17.77908 4.16311 5.28794 -0.062861 -0.031560 0.041678 7.91656 3.82945 5.38002 -0.062861 0.031560 0.041678 10.90951 3.82945 3.91271 0.062861 0.031560 -0.041678 20.60185 5.08933 6.04730 -0.018522 -0.028999 0.079263 17.94927 5.08933 3.06128 0.018522 -0.028999 -0.079263 8.08674 2.90323 3.15336 0.018522 0.028999 -0.079263 10.73933 2.90323 6.13937 -0.018522 0.028999 0.079263 20.72550 6.57907 4.10805 -0.002525 0.002019 -0.006236 17.82561 6.57907 5.00053 0.002525 0.002019 0.006236 7.96309 1.41349 5.09260 0.002525 -0.002019 0.006236 10.86298 1.41349 4.20013 -0.002525 -0.002019 -0.006236 20.21800 1.40011 8.87031 0.047365 0.134938 0.018333 18.33311 1.40011 0.23827 -0.047365 0.134938 -0.018333 8.47059 6.59245 0.33035 -0.047365 -0.134938 -0.018333 10.35548 6.59245 8.96238 0.047365 -0.134938 0.018333 21.10242 2.92625 1.31187 0.045093 0.033517 -0.076601 17.44870 2.92625 7.79671 -0.045093 0.033517 0.076601 7.58617 5.06631 7.88879 -0.045093 -0.033517 0.076601 11.23990 5.06631 1.40394 0.045093 -0.033517 -0.076601 22.66472 5.36320 4.80334 -0.031686 -0.056232 0.000227 15.88640 5.36320 4.30524 0.031686 -0.056232 -0.000227 6.02388 2.62936 4.39732 0.031686 0.056232 -0.000227 12.80220 2.62936 4.89541 -0.031686 0.056232 0.000227 3.37821 2.66128 0.12494 -0.070044 0.020809 -0.032173 15.44786 2.66128 9.16779 0.070044 0.020809 0.032173 25.31038 5.33128 9.07572 0.070044 -0.020809 0.032173 13.24074 5.33128 0.03286 -0.070044 -0.020809 -0.032173 0.80009 0.00000 2.05171 -0.216210 0.000000 -0.191379 18.02598 0.00000 7.24102 0.216210 0.000000 0.191379 9.96203 0.00000 6.59346 -0.033511 0.000000 -0.003305 8.86404 0.00000 2.69927 0.033511 0.000000 0.003305 3.55885 2.74756 6.07352 -0.035484 -0.050048 -0.026004 15.26723 2.74756 3.21921 0.035484 -0.050048 0.026004 25.12975 5.24500 3.12714 0.035484 0.050048 0.026004 13.42137 5.24500 5.98144 -0.035484 0.050048 -0.026004 20.23703 5.80525 1.50152 0.062835 0.072550 0.006183 18.31409 5.80525 7.60706 -0.062835 0.072550 -0.006183 8.45157 2.18731 7.69913 -0.062835 -0.072550 -0.006183 10.37451 2.18731 1.59360 0.062835 -0.072550 0.006183 19.54630 2.15307 6.11190 0.040257 -0.047155 0.008524 19.00482 2.15307 2.99668 -0.040257 -0.047155 -0.008524 9.14230 5.83950 3.08876 -0.040257 0.047155 -0.008524 9.68378 5.83950 6.20397 0.040257 0.047155 0.008524 3.58788 2.97548 3.17186 -0.071817 0.108016 -0.030927 15.23820 2.97548 6.12087 0.071817 0.108016 0.030927 25.10072 5.01708 6.02879 0.071817 -0.108016 0.030927 13.45040 5.01708 3.07979 -0.071817 -0.108016 -0.030927 12.17677 0.00000 7.93143 -0.007285 0.000000 0.068297 6.64930 0.00000 1.36129 0.007285 0.000000 -0.068297 1.77363 0.00000 1.90626 0.217789 0.000000 0.088863 17.05244 0.00000 7.38647 -0.217789 0.000000 -0.088863 0.72592 0.00000 3.02393 -0.038172 0.000000 0.112596 18.10015 0.00000 6.26880 0.038172 0.000000 -0.112596 10.87195 0.00000 7.01658 -0.127244 0.000000 0.001153 7.95412 0.00000 2.27615 0.127244 0.000000 -0.001153 9.33989 0.00000 7.33999 0.072713 0.000000 0.055824 9.48618 0.00000 1.95274 -0.072713 0.000000 -0.055824 4.18628 2.42704 6.79295 0.002752 -0.003488 0.021576 14.63979 2.42704 2.49978 -0.002752 -0.003488 -0.021576 24.50232 5.56552 2.40770 -0.002752 0.003488 -0.021576 14.04880 5.56552 6.70088 0.002752 0.003488 0.021576 3.03524 1.95479 5.79671 0.008630 0.050904 -0.005419 15.79084 1.95479 3.49602 -0.008630 0.050904 0.005419 25.65336 6.03777 3.40394 -0.008630 -0.050904 0.005419 12.89776 6.03777 5.70464 0.008630 -0.050904 -0.005419 21.12606 5.75176 1.07301 -0.030208 -0.008286 -0.018712 17.42505 5.75176 8.03557 0.030208 -0.008286 0.018712 7.56253 2.24080 8.12765 0.030208 0.008286 0.018712 11.26354 2.24080 1.16508 -0.030208 0.008286 -0.018712 20.43511 6.24884 2.36610 -0.045160 -0.022454 -0.064269 18.11601 6.24884 6.74248 0.045160 -0.022454 0.064269 8.25348 1.74373 6.83456 0.045160 0.022454 0.064269 10.57259 1.74373 2.45817 -0.045160 0.022454 -0.064269 20.33803 1.86116 5.61679 -0.026734 0.049304 -0.036608 18.21309 1.86116 3.49179 0.026734 0.049304 0.036608 8.35057 6.13140 3.58386 0.026734 -0.049304 0.036608 10.47551 6.13140 5.70887 -0.026734 -0.049304 -0.036608 19.44421 1.51364 6.84664 0.069410 0.066403 0.051439 19.10691 1.51364 2.26194 -0.069410 0.066403 -0.051439 9.24439 6.47892 2.35402 -0.069410 -0.066403 -0.051439 9.58168 6.47892 6.93871 0.069410 -0.066403 0.051439 3.69197 1.99869 3.07968 0.019571 -0.098282 -0.027503 15.13410 1.99869 6.21305 -0.019571 -0.098282 0.027503 24.99662 5.99387 6.12098 -0.019571 0.098282 0.027503 13.55450 5.99387 2.98760 0.019571 0.098282 -0.027503 22.45885 3.17069 2.52884 0.015337 0.008298 -0.002647 16.09227 3.17069 6.57974 -0.015337 0.008298 0.002647 6.22975 4.82187 6.67182 -0.015337 -0.008298 0.002647 12.59633 4.82187 2.62091 0.015337 -0.008298 -0.002647 13.13407 0.00000 7.66571 0.000940 0.000000 -0.056919 5.69200 0.00000 1.62702 -0.000940 0.000000 0.056919 12.13017 0.00000 8.91196 -0.012658 0.000000 -0.018972 6.69590 0.00000 0.38077 0.012658 0.000000 0.018972 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6910237177 eV energy without entropy= -688.6910237177 energy(sigma->0) = -688.69102372 d Force = 0.4882783E-02[ 0.465E-02, 0.512E-02] d Energy = 0.4956291E-02-0.735E-04 d Force = 0.1239917E+01[ 0.125E+01, 0.123E+01] d Ewald = 0.7340586E+00 0.506E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004956 1 .order -0.004965 -0.005232 -0.004699 (g-gl).g = 0.644E-01 g.g = 0.672E-01 gl.gl = 0.245E-01 g(Force) = 0.659E-01 g(Stress)= 0.122E-02 ortho =-0.303E-03 gamma = 2.62761 trial = 0.07884 opt step = 0.31535 (harmonic = 0.77352) maximal distance =0.01815462 next E = -688.711734 (d E = -0.02567) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1151687E-02 (-0.5854459E+00) number of electron 559.9999989 magnetization augmentation part 35.1273575 magnetization free energy = -0.676084380159E+03 energy without entropy= -0.676084380159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1107614E-01 (-0.1250596E-01) number of electron 559.9999989 magnetization augmentation part 35.1235977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9497 0.9497 free energy = -0.676095456301E+03 energy without entropy= -0.676095456301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.6363655E-03 (-0.2136816E-03) number of electron 559.9999989 magnetization augmentation part 35.1200870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5610 1.0306 2.0913 free energy = -0.676094819936E+03 energy without entropy= -0.676094819936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5418240E-04 (-0.1832502E-03) number of electron 559.9999989 magnetization augmentation part 35.1187707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4426 2.3028 1.0125 1.0125 free energy = -0.676094765754E+03 energy without entropy= -0.676094765754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.5593254E-05 (-0.3184444E-04) number of electron 559.9999989 magnetization augmentation part 35.1199683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 2.4641 1.1015 1.1015 0.8222 free energy = -0.676094771347E+03 energy without entropy= -0.676094771347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3877940E-06 (-0.5184108E-05) number of electron 559.9999989 magnetization augmentation part 35.1199683 magnetization free energy = -0.676094771735E+03 energy without entropy= -0.676094771735E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3634 2 -35.3634 3 -35.0591 4 -35.0591 5 -34.8539 6 -34.8539 7 -34.8539 8 -34.8539 9 -38.8155 10 -39.2727 11 -38.8368 12 -38.8368 13 -38.8176 14 -38.8176 15 -38.8176 16 -38.8176 17 -94.9746 18 -94.9746 19 -94.9746 20 -94.9746 21 -94.7328 22 -94.7328 23 -94.7328 24 -94.7328 25 -93.7565 26 -93.7565 27 -93.4813 28 -93.4813 29 -93.1486 30 -93.1486 31 -93.1486 32 -93.1486 33 -74.3210 34 -74.3210 35 -74.3210 36 -74.3210 37 -74.4467 38 -74.4467 39 -74.4467 40 -74.4467 41 -74.4866 42 -74.4866 43 -74.4866 44 -74.4866 45 -74.6527 46 -74.6527 47 -74.6527 48 -74.6527 49 -74.4560 50 -74.4560 51 -74.4560 52 -74.4560 53 -74.3771 54 -74.3771 55 -74.3771 56 -74.3771 57 -74.5738 58 -74.5738 59 -74.5738 60 -74.5738 61 -74.0488 62 -74.0488 63 -74.0488 64 -74.0488 65 -75.3873 66 -75.3873 67 -74.6184 68 -74.6184 69 -75.0170 70 -75.0170 71 -75.0170 72 -75.0170 73 -74.6590 74 -74.6590 75 -74.6590 76 -74.6590 77 -75.1010 78 -75.1010 79 -75.1010 80 -75.1010 81 -74.9505 82 -74.9505 83 -74.9505 84 -74.9505 85 -74.8737 86 -74.8737 87 -38.7970 88 -38.7970 89 -39.1986 90 -39.1986 91 -37.7335 92 -37.7335 93 -38.6963 94 -38.6963 95 -38.1223 96 -38.1224 97 -38.1223 98 -38.1224 99 -38.5752 100 -38.5752 101 -38.5752 102 -38.5752 103 -38.1005 104 -38.1005 105 -38.1005 106 -38.1005 107 -38.2339 108 -38.2340 109 -38.2339 110 -38.2340 111 -38.7400 112 -38.7399 113 -38.7400 114 -38.7399 115 -38.7515 116 -38.7515 117 -38.7515 118 -38.7515 119 -38.4762 120 -38.4762 121 -38.4762 122 -38.4762 123 -38.2362 124 -38.2362 125 -38.2362 126 -38.2362 127 -38.3500 128 -38.3500 129 -38.5218 130 -38.5218 E-fermi : -0.0821 XC(G=0): -8.6489 alpha+bet : -7.8904 Fermi energy: -0.0820724091 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0860 2.00000 2 -28.0860 2.00000 3 -27.7952 2.00000 4 -27.7952 2.00000 5 -27.5888 2.00000 6 -27.5888 2.00000 7 -27.5820 2.00000 8 -27.5819 2.00000 9 -23.4270 2.00000 10 -23.4173 2.00000 11 -23.3627 2.00000 12 -23.3594 2.00000 13 -23.1427 2.00000 14 -23.1345 2.00000 15 -23.0740 2.00000 16 -23.0676 2.00000 17 -20.1699 2.00000 18 -20.1487 2.00000 19 -19.8383 2.00000 20 -19.8000 2.00000 21 -19.7811 2.00000 22 -19.7699 2.00000 23 -19.7588 2.00000 24 -19.7350 2.00000 25 -19.7169 2.00000 26 -19.7011 2.00000 27 -19.6508 2.00000 28 -19.6485 2.00000 29 -19.6241 2.00000 30 -19.6219 2.00000 31 -19.5444 2.00000 32 -19.5424 2.00000 33 -19.5144 2.00000 34 -19.4985 2.00000 35 -19.4914 2.00000 36 -19.4632 2.00000 37 -19.2775 2.00000 38 -19.2454 2.00000 39 -19.2004 2.00000 40 -19.1972 2.00000 41 -19.1743 2.00000 42 -19.1602 2.00000 43 -19.1459 2.00000 44 -19.1438 2.00000 45 -19.1296 2.00000 46 -19.1229 2.00000 47 -19.0538 2.00000 48 -19.0431 2.00000 49 -19.0258 2.00000 50 -19.0118 2.00000 51 -18.9889 2.00000 52 -18.9581 2.00000 53 -18.9434 2.00000 54 -18.9432 2.00000 55 -18.9169 2.00000 56 -18.8842 2.00000 57 -18.8839 2.00000 58 -18.8824 2.00000 59 -18.8502 2.00000 60 -18.8249 2.00000 61 -18.7846 2.00000 62 -18.7587 2.00000 63 -13.4336 2.00000 64 -13.4317 2.00000 65 -13.0404 2.00000 66 -13.0396 2.00000 67 -12.9165 2.00000 68 -12.9140 2.00000 69 -12.7868 2.00000 70 -12.7838 2.00000 71 -11.6081 2.00000 72 -11.6081 2.00000 73 -11.5842 2.00000 74 -11.5823 2.00000 75 -11.5578 2.00000 76 -11.5577 2.00000 77 -11.3349 2.00000 78 -11.3345 2.00000 79 -11.2948 2.00000 80 -11.2912 2.00000 81 -11.2817 2.00000 82 -11.2804 2.00000 83 -11.1755 2.00000 84 -11.1673 2.00000 85 -11.1377 2.00000 86 -11.1305 2.00000 87 -11.1066 2.00000 88 -11.1038 2.00000 89 -11.0857 2.00000 90 -11.0827 2.00000 91 -11.0818 2.00000 92 -11.0802 2.00000 93 -11.0662 2.00000 94 -11.0659 2.00000 95 -9.4744 2.00000 96 -9.2963 2.00000 97 -9.2667 2.00000 98 -9.1544 2.00000 99 -9.0826 2.00000 100 -8.8683 2.00000 101 -8.8571 2.00000 102 -8.6959 2.00000 103 -8.1289 2.00000 104 -8.0599 2.00000 105 -7.7328 2.00000 106 -7.6984 2.00000 107 -7.6891 2.00000 108 -7.6577 2.00000 109 -7.6161 2.00000 110 -7.6010 2.00000 111 -7.5500 2.00000 112 -7.5220 2.00000 113 -7.4793 2.00000 114 -7.4668 2.00000 115 -7.4530 2.00000 116 -7.4366 2.00000 117 -7.4271 2.00000 118 -7.3977 2.00000 119 -7.3534 2.00000 120 -7.3319 2.00000 121 -7.2277 2.00000 122 -7.2121 2.00000 123 -7.1362 2.00000 124 -7.0429 2.00000 125 -6.9991 2.00000 126 -6.9793 2.00000 127 -6.9524 2.00000 128 -6.8932 2.00000 129 -6.7956 2.00000 130 -6.7449 2.00000 131 -6.6318 2.00000 132 -6.6219 2.00000 133 -6.6052 2.00000 134 -6.5956 2.00000 135 -6.5391 2.00000 136 -6.4889 2.00000 137 -6.4161 2.00000 138 -6.3966 2.00000 139 -6.3444 2.00000 140 -6.2519 2.00000 141 -6.2407 2.00000 142 -6.1999 2.00000 143 -6.1057 2.00000 144 -6.0950 2.00000 145 -5.9815 2.00000 146 -5.9633 2.00000 147 -5.7668 2.00000 148 -5.7188 2.00000 149 -5.3445 2.00000 150 -5.3098 2.00000 151 -5.1671 2.00000 152 -5.1418 2.00000 153 -5.0863 2.00000 154 -5.0734 2.00000 155 -4.9513 2.00000 156 -4.8623 2.00000 157 -4.8497 2.00000 158 -4.6858 2.00000 159 -4.6781 2.00000 160 -4.6146 2.00000 161 -4.5463 2.00000 162 -4.4435 2.00000 163 -4.4209 2.00000 164 -4.4064 2.00000 165 -4.3259 2.00000 166 -4.3127 2.00000 167 -4.1238 2.00000 168 -4.1105 2.00000 169 -3.7761 2.00000 170 -3.7002 2.00000 171 -3.6729 2.00000 172 -3.6274 2.00000 173 -3.5593 2.00000 174 -3.5313 2.00000 175 -3.5269 2.00000 176 -3.4923 2.00000 177 -3.4703 2.00000 178 -3.4696 2.00000 179 -3.4140 2.00000 180 -3.3708 2.00000 181 -3.3527 2.00000 182 -3.3204 2.00000 183 -3.2906 2.00000 184 -3.2369 2.00000 185 -3.2233 2.00000 186 -3.2215 2.00000 187 -3.1861 2.00000 188 -3.1526 2.00000 189 -3.1128 2.00000 190 -3.0953 2.00000 191 -3.0285 2.00000 192 -3.0206 2.00000 193 -2.9623 2.00000 194 -2.9503 2.00000 195 -2.9386 2.00000 196 -2.8615 2.00000 197 -2.8454 2.00000 198 -2.8414 2.00000 199 -2.8096 2.00000 200 -2.7811 2.00000 201 -2.7547 2.00000 202 -2.6799 2.00000 203 -2.6189 2.00000 204 -2.6001 2.00000 205 -2.5964 2.00000 206 -2.5767 2.00000 207 -2.5320 2.00000 208 -2.5158 2.00000 209 -2.4293 2.00000 210 -2.3843 2.00000 211 -2.3556 2.00000 212 -2.2974 2.00000 213 -2.2946 2.00000 214 -2.2339 2.00000 215 -2.1509 2.00000 216 -2.1243 2.00000 217 -2.0907 2.00000 218 -2.0709 2.00000 219 -1.9922 2.00000 220 -1.9378 2.00000 221 -1.9114 2.00000 222 -1.8920 2.00000 223 -1.8559 2.00000 224 -1.7891 2.00000 225 -1.7829 2.00000 226 -1.7570 2.00000 227 -1.7568 2.00000 228 -1.7198 2.00000 229 -1.7069 2.00000 230 -1.6320 2.00000 231 -1.6209 2.00000 232 -1.5449 2.00000 233 -1.5367 2.00000 234 -1.4955 2.00000 235 -1.4878 2.00000 236 -1.4403 2.00000 237 -1.3447 2.00000 238 -1.3290 2.00000 239 -1.3251 2.00000 240 -1.2933 2.00000 241 -1.2350 2.00000 242 -1.2296 2.00000 243 -1.2289 2.00000 244 -1.2051 2.00000 245 -1.1958 2.00000 246 -1.1502 2.00000 247 -1.1356 2.00000 248 -1.1351 2.00000 249 -1.1160 2.00000 250 -1.0906 2.00000 251 -1.0772 2.00000 252 -1.0093 2.00000 253 -0.9987 2.00000 254 -0.9912 2.00000 255 -0.9900 2.00000 256 -0.9679 2.00000 257 -0.9424 2.00000 258 -0.9379 2.00000 259 -0.9110 2.00000 260 -0.8847 2.00000 261 -0.8838 2.00000 262 -0.8733 2.00000 263 -0.8662 2.00000 264 -0.8420 2.00000 265 -0.8378 2.00000 266 -0.8158 2.00000 267 -0.8112 2.00000 268 -0.7840 2.00000 269 -0.7639 2.00000 270 -0.7597 2.00000 271 -0.7302 2.00000 272 -0.7067 2.00000 273 -0.6913 2.00000 274 -0.6872 2.00000 275 -0.5993 2.00000 276 -0.5826 2.00000 277 -0.5765 2.00000 278 -0.5630 2.00000 279 -0.4211 2.00000 280 -0.3980 2.00000 281 4.6295 0.00000 282 5.7750 0.00000 283 5.9243 0.00000 284 6.3618 0.00000 285 6.4686 0.00000 286 6.5539 0.00000 287 6.5854 0.00000 288 6.6960 0.00000 289 6.7837 0.00000 290 6.8153 0.00000 291 7.0241 0.00000 292 7.0826 0.00000 293 7.0855 0.00000 294 7.1688 0.00000 295 7.2567 0.00000 296 7.2657 0.00000 297 7.3352 0.00000 298 7.4192 0.00000 299 7.4450 0.00000 300 7.5814 0.00000 301 7.6695 0.00000 302 7.6712 0.00000 303 7.6980 0.00000 304 7.7277 0.00000 305 7.8248 0.00000 306 7.8295 0.00000 307 7.8354 0.00000 308 7.8493 0.00000 309 7.8823 0.00000 310 7.9781 0.00000 311 7.9952 0.00000 312 7.9991 0.00000 313 8.0403 0.00000 314 8.1051 0.00000 315 8.1319 0.00000 316 8.1539 0.00000 317 8.1761 0.00000 318 8.1986 0.00000 319 8.2363 0.00000 320 8.2508 0.00000 321 8.2525 0.00000 322 8.2577 0.00000 323 8.3036 0.00000 324 8.3368 0.00000 325 8.4304 0.00000 326 8.4547 0.00000 327 8.5302 0.00000 328 8.5413 0.00000 329 8.5440 0.00000 330 8.6119 0.00000 331 8.6583 0.00000 332 8.6605 0.00000 333 8.6795 0.00000 334 8.6960 0.00000 335 8.7022 0.00000 336 8.7524 0.00000 337 8.7800 0.00000 338 8.7951 0.00000 339 8.8103 0.00000 340 8.8215 0.00000 341 8.8568 0.00000 342 8.8796 0.00000 343 8.9025 0.00000 344 9.0188 0.00000 345 9.0194 0.00000 346 9.0384 0.00000 347 9.0400 0.00000 348 9.0466 0.00000 349 9.0929 0.00000 350 9.1699 0.00000 351 9.1759 0.00000 352 9.2512 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0860 2.00000 2 -28.0860 2.00000 3 -27.7952 2.00000 4 -27.7952 2.00000 5 -27.5888 2.00000 6 -27.5888 2.00000 7 -27.5820 2.00000 8 -27.5820 2.00000 9 -23.4261 2.00000 10 -23.4181 2.00000 11 -23.3635 2.00000 12 -23.3586 2.00000 13 -23.1432 2.00000 14 -23.1340 2.00000 15 -23.0734 2.00000 16 -23.0681 2.00000 17 -20.1698 2.00000 18 -20.1487 2.00000 19 -19.8385 2.00000 20 -19.8011 2.00000 21 -19.7761 2.00000 22 -19.7737 2.00000 23 -19.7592 2.00000 24 -19.7287 2.00000 25 -19.7191 2.00000 26 -19.7040 2.00000 27 -19.6504 2.00000 28 -19.6496 2.00000 29 -19.6238 2.00000 30 -19.6233 2.00000 31 -19.5441 2.00000 32 -19.5428 2.00000 33 -19.5127 2.00000 34 -19.4989 2.00000 35 -19.4911 2.00000 36 -19.4636 2.00000 37 -19.2732 2.00000 38 -19.2494 2.00000 39 -19.2029 2.00000 40 -19.1946 2.00000 41 -19.1759 2.00000 42 -19.1600 2.00000 43 -19.1476 2.00000 44 -19.1475 2.00000 45 -19.1258 2.00000 46 -19.1206 2.00000 47 -19.0534 2.00000 48 -19.0475 2.00000 49 -19.0182 2.00000 50 -19.0075 2.00000 51 -18.9954 2.00000 52 -18.9597 2.00000 53 -18.9449 2.00000 54 -18.9412 2.00000 55 -18.9174 2.00000 56 -18.8847 2.00000 57 -18.8835 2.00000 58 -18.8815 2.00000 59 -18.8499 2.00000 60 -18.8251 2.00000 61 -18.7847 2.00000 62 -18.7587 2.00000 63 -13.4328 2.00000 64 -13.4326 2.00000 65 -13.0403 2.00000 66 -13.0396 2.00000 67 -12.9155 2.00000 68 -12.9150 2.00000 69 -12.7854 2.00000 70 -12.7849 2.00000 71 -11.6084 2.00000 72 -11.6080 2.00000 73 -11.5836 2.00000 74 -11.5829 2.00000 75 -11.5578 2.00000 76 -11.5577 2.00000 77 -11.3347 2.00000 78 -11.3347 2.00000 79 -11.2938 2.00000 80 -11.2928 2.00000 81 -11.2814 2.00000 82 -11.2806 2.00000 83 -11.1718 2.00000 84 -11.1716 2.00000 85 -11.1338 2.00000 86 -11.1338 2.00000 87 -11.1052 2.00000 88 -11.1051 2.00000 89 -11.0847 2.00000 90 -11.0843 2.00000 91 -11.0809 2.00000 92 -11.0807 2.00000 93 -11.0661 2.00000 94 -11.0661 2.00000 95 -9.4520 2.00000 96 -9.3569 2.00000 97 -9.2444 2.00000 98 -9.1333 2.00000 99 -9.0575 2.00000 100 -8.9268 2.00000 101 -8.8253 2.00000 102 -8.7028 2.00000 103 -8.1281 2.00000 104 -8.0608 2.00000 105 -7.7259 2.00000 106 -7.7242 2.00000 107 -7.6723 2.00000 108 -7.6525 2.00000 109 -7.6155 2.00000 110 -7.6114 2.00000 111 -7.5352 2.00000 112 -7.5200 2.00000 113 -7.4763 2.00000 114 -7.4716 2.00000 115 -7.4431 2.00000 116 -7.4374 2.00000 117 -7.3950 2.00000 118 -7.3921 2.00000 119 -7.3625 2.00000 120 -7.3569 2.00000 121 -7.2127 2.00000 122 -7.1614 2.00000 123 -7.1488 2.00000 124 -7.0960 2.00000 125 -7.0591 2.00000 126 -7.0027 2.00000 127 -6.9438 2.00000 128 -6.9057 2.00000 129 -6.7216 2.00000 130 -6.7068 2.00000 131 -6.6987 2.00000 132 -6.6322 2.00000 133 -6.5868 2.00000 134 -6.5422 2.00000 135 -6.5356 2.00000 136 -6.4896 2.00000 137 -6.4507 2.00000 138 -6.4158 2.00000 139 -6.3235 2.00000 140 -6.2744 2.00000 141 -6.2285 2.00000 142 -6.2016 2.00000 143 -6.0997 2.00000 144 -6.0973 2.00000 145 -5.9878 2.00000 146 -5.9547 2.00000 147 -5.7587 2.00000 148 -5.7277 2.00000 149 -5.3334 2.00000 150 -5.3195 2.00000 151 -5.1690 2.00000 152 -5.1379 2.00000 153 -5.1098 2.00000 154 -5.0690 2.00000 155 -4.9101 2.00000 156 -4.8969 2.00000 157 -4.7883 2.00000 158 -4.7495 2.00000 159 -4.6623 2.00000 160 -4.6286 2.00000 161 -4.4949 2.00000 162 -4.4579 2.00000 163 -4.4308 2.00000 164 -4.4162 2.00000 165 -4.3237 2.00000 166 -4.3229 2.00000 167 -4.1324 2.00000 168 -4.1041 2.00000 169 -3.7935 2.00000 170 -3.7094 2.00000 171 -3.6518 2.00000 172 -3.6031 2.00000 173 -3.5700 2.00000 174 -3.5476 2.00000 175 -3.5217 2.00000 176 -3.5187 2.00000 177 -3.4660 2.00000 178 -3.4631 2.00000 179 -3.4217 2.00000 180 -3.3911 2.00000 181 -3.3446 2.00000 182 -3.3272 2.00000 183 -3.2550 2.00000 184 -3.2540 2.00000 185 -3.2180 2.00000 186 -3.1987 2.00000 187 -3.1775 2.00000 188 -3.1421 2.00000 189 -3.1228 2.00000 190 -3.1023 2.00000 191 -3.0344 2.00000 192 -2.9924 2.00000 193 -2.9634 2.00000 194 -2.9364 2.00000 195 -2.9296 2.00000 196 -2.9112 2.00000 197 -2.8698 2.00000 198 -2.8586 2.00000 199 -2.8121 2.00000 200 -2.7626 2.00000 201 -2.7134 2.00000 202 -2.6872 2.00000 203 -2.6118 2.00000 204 -2.5989 2.00000 205 -2.5875 2.00000 206 -2.5775 2.00000 207 -2.5322 2.00000 208 -2.5171 2.00000 209 -2.4284 2.00000 210 -2.3962 2.00000 211 -2.3310 2.00000 212 -2.3263 2.00000 213 -2.2606 2.00000 214 -2.2503 2.00000 215 -2.1388 2.00000 216 -2.1189 2.00000 217 -2.1045 2.00000 218 -2.0420 2.00000 219 -2.0414 2.00000 220 -1.9636 2.00000 221 -1.9223 2.00000 222 -1.9076 2.00000 223 -1.8054 2.00000 224 -1.7943 2.00000 225 -1.7708 2.00000 226 -1.7501 2.00000 227 -1.7340 2.00000 228 -1.7300 2.00000 229 -1.7223 2.00000 230 -1.6364 2.00000 231 -1.6292 2.00000 232 -1.5309 2.00000 233 -1.5206 2.00000 234 -1.5193 2.00000 235 -1.4666 2.00000 236 -1.4531 2.00000 237 -1.3461 2.00000 238 -1.3148 2.00000 239 -1.3065 2.00000 240 -1.2890 2.00000 241 -1.2564 2.00000 242 -1.2389 2.00000 243 -1.2333 2.00000 244 -1.2071 2.00000 245 -1.1917 2.00000 246 -1.1540 2.00000 247 -1.1526 2.00000 248 -1.1323 2.00000 249 -1.1027 2.00000 250 -1.0916 2.00000 251 -1.0546 2.00000 252 -1.0391 2.00000 253 -1.0277 2.00000 254 -1.0084 2.00000 255 -0.9732 2.00000 256 -0.9627 2.00000 257 -0.9391 2.00000 258 -0.9352 2.00000 259 -0.9090 2.00000 260 -0.8963 2.00000 261 -0.8753 2.00000 262 -0.8689 2.00000 263 -0.8527 2.00000 264 -0.8321 2.00000 265 -0.8220 2.00000 266 -0.8034 2.00000 267 -0.7916 2.00000 268 -0.7906 2.00000 269 -0.7761 2.00000 270 -0.7728 2.00000 271 -0.7383 2.00000 272 -0.7325 2.00000 273 -0.6987 2.00000 274 -0.6834 2.00000 275 -0.6277 2.00000 276 -0.5789 2.00000 277 -0.5703 2.00000 278 -0.5214 2.00000 279 -0.4276 2.00000 280 -0.4140 2.00000 281 4.9567 0.00000 282 5.1855 0.00000 283 6.0683 0.00000 284 6.2096 0.00000 285 6.4841 0.00000 286 6.5922 0.00000 287 6.6316 0.00000 288 6.6593 0.00000 289 6.8350 0.00000 290 6.9018 0.00000 291 7.0782 0.00000 292 7.0957 0.00000 293 7.2185 0.00000 294 7.2527 0.00000 295 7.2778 0.00000 296 7.3196 0.00000 297 7.3513 0.00000 298 7.4605 0.00000 299 7.4687 0.00000 300 7.5312 0.00000 301 7.6301 0.00000 302 7.6645 0.00000 303 7.6865 0.00000 304 7.7291 0.00000 305 7.7298 0.00000 306 7.7784 0.00000 307 7.8441 0.00000 308 7.8946 0.00000 309 7.9160 0.00000 310 7.9333 0.00000 311 7.9594 0.00000 312 7.9876 0.00000 313 8.0004 0.00000 314 8.0771 0.00000 315 8.0833 0.00000 316 8.1480 0.00000 317 8.1515 0.00000 318 8.1550 0.00000 319 8.2164 0.00000 320 8.2448 0.00000 321 8.2888 0.00000 322 8.2980 0.00000 323 8.3771 0.00000 324 8.3841 0.00000 325 8.3982 0.00000 326 8.4386 0.00000 327 8.4684 0.00000 328 8.4755 0.00000 329 8.5332 0.00000 330 8.5515 0.00000 331 8.5923 0.00000 332 8.6131 0.00000 333 8.6508 0.00000 334 8.6608 0.00000 335 8.7288 0.00000 336 8.7368 0.00000 337 8.7534 0.00000 338 8.8072 0.00000 339 8.8544 0.00000 340 8.8809 0.00000 341 8.9305 0.00000 342 8.9396 0.00000 343 8.9701 0.00000 344 8.9726 0.00000 345 8.9846 0.00000 346 8.9979 0.00000 347 9.0757 0.00000 348 9.1483 0.00000 349 9.1551 0.00000 350 9.1740 0.00000 351 9.1805 0.00000 352 9.2068 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0860 2.00000 2 -28.0860 2.00000 3 -27.7952 2.00000 4 -27.7952 2.00000 5 -27.5888 2.00000 6 -27.5888 2.00000 7 -27.5820 2.00000 8 -27.5819 2.00000 9 -23.4253 2.00000 10 -23.4190 2.00000 11 -23.3645 2.00000 12 -23.3577 2.00000 13 -23.1437 2.00000 14 -23.1335 2.00000 15 -23.0729 2.00000 16 -23.0687 2.00000 17 -20.1699 2.00000 18 -20.1487 2.00000 19 -19.8380 2.00000 20 -19.8000 2.00000 21 -19.7754 2.00000 22 -19.7732 2.00000 23 -19.7603 2.00000 24 -19.7318 2.00000 25 -19.7212 2.00000 26 -19.6995 2.00000 27 -19.6522 2.00000 28 -19.6494 2.00000 29 -19.6264 2.00000 30 -19.6215 2.00000 31 -19.5459 2.00000 32 -19.5413 2.00000 33 -19.5115 2.00000 34 -19.4987 2.00000 35 -19.4918 2.00000 36 -19.4635 2.00000 37 -19.2683 2.00000 38 -19.2525 2.00000 39 -19.2098 2.00000 40 -19.1886 2.00000 41 -19.1787 2.00000 42 -19.1605 2.00000 43 -19.1496 2.00000 44 -19.1467 2.00000 45 -19.1232 2.00000 46 -19.1227 2.00000 47 -19.0515 2.00000 48 -19.0414 2.00000 49 -19.0132 2.00000 50 -19.0117 2.00000 51 -19.0034 2.00000 52 -18.9588 2.00000 53 -18.9452 2.00000 54 -18.9402 2.00000 55 -18.9177 2.00000 56 -18.8852 2.00000 57 -18.8833 2.00000 58 -18.8808 2.00000 59 -18.8499 2.00000 60 -18.8253 2.00000 61 -18.7850 2.00000 62 -18.7586 2.00000 63 -13.4334 2.00000 64 -13.4319 2.00000 65 -13.0410 2.00000 66 -13.0390 2.00000 67 -12.9160 2.00000 68 -12.9144 2.00000 69 -12.7871 2.00000 70 -12.7833 2.00000 71 -11.6087 2.00000 72 -11.6078 2.00000 73 -11.5834 2.00000 74 -11.5831 2.00000 75 -11.5579 2.00000 76 -11.5575 2.00000 77 -11.3348 2.00000 78 -11.3345 2.00000 79 -11.2939 2.00000 80 -11.2925 2.00000 81 -11.2814 2.00000 82 -11.2811 2.00000 83 -11.1759 2.00000 84 -11.1667 2.00000 85 -11.1371 2.00000 86 -11.1319 2.00000 87 -11.1070 2.00000 88 -11.1034 2.00000 89 -11.0861 2.00000 90 -11.0821 2.00000 91 -11.0813 2.00000 92 -11.0810 2.00000 93 -11.0662 2.00000 94 -11.0661 2.00000 95 -9.4769 2.00000 96 -9.2861 2.00000 97 -9.2524 2.00000 98 -9.1259 2.00000 99 -9.1048 2.00000 100 -8.9063 2.00000 101 -8.8985 2.00000 102 -8.6403 2.00000 103 -8.1275 2.00000 104 -8.0647 2.00000 105 -7.7185 2.00000 106 -7.7160 2.00000 107 -7.7084 2.00000 108 -7.6453 2.00000 109 -7.6299 2.00000 110 -7.6057 2.00000 111 -7.5377 2.00000 112 -7.5054 2.00000 113 -7.4639 2.00000 114 -7.4597 2.00000 115 -7.4526 2.00000 116 -7.4386 2.00000 117 -7.4101 2.00000 118 -7.3715 2.00000 119 -7.3519 2.00000 120 -7.3508 2.00000 121 -7.2161 2.00000 122 -7.2045 2.00000 123 -7.1811 2.00000 124 -7.0793 2.00000 125 -7.0245 2.00000 126 -6.9819 2.00000 127 -6.9550 2.00000 128 -6.8721 2.00000 129 -6.8169 2.00000 130 -6.7572 2.00000 131 -6.6143 2.00000 132 -6.5988 2.00000 133 -6.5897 2.00000 134 -6.5477 2.00000 135 -6.5141 2.00000 136 -6.5012 2.00000 137 -6.4566 2.00000 138 -6.4300 2.00000 139 -6.3420 2.00000 140 -6.2595 2.00000 141 -6.2284 2.00000 142 -6.1948 2.00000 143 -6.1081 2.00000 144 -6.0932 2.00000 145 -5.9962 2.00000 146 -5.9435 2.00000 147 -5.7506 2.00000 148 -5.7369 2.00000 149 -5.3636 2.00000 150 -5.2747 2.00000 151 -5.1700 2.00000 152 -5.1612 2.00000 153 -5.0919 2.00000 154 -5.0748 2.00000 155 -4.9364 2.00000 156 -4.8755 2.00000 157 -4.7814 2.00000 158 -4.7268 2.00000 159 -4.6853 2.00000 160 -4.6241 2.00000 161 -4.5130 2.00000 162 -4.4705 2.00000 163 -4.4260 2.00000 164 -4.3937 2.00000 165 -4.3307 2.00000 166 -4.3275 2.00000 167 -4.1341 2.00000 168 -4.1020 2.00000 169 -3.8086 2.00000 170 -3.6805 2.00000 171 -3.6750 2.00000 172 -3.6138 2.00000 173 -3.5557 2.00000 174 -3.5453 2.00000 175 -3.5265 2.00000 176 -3.5113 2.00000 177 -3.4818 2.00000 178 -3.4298 2.00000 179 -3.4173 2.00000 180 -3.4050 2.00000 181 -3.3759 2.00000 182 -3.2994 2.00000 183 -3.2657 2.00000 184 -3.2634 2.00000 185 -3.2055 2.00000 186 -3.2047 2.00000 187 -3.1603 2.00000 188 -3.1489 2.00000 189 -3.1376 2.00000 190 -3.0870 2.00000 191 -3.0240 2.00000 192 -3.0209 2.00000 193 -2.9693 2.00000 194 -2.9548 2.00000 195 -2.8955 2.00000 196 -2.8948 2.00000 197 -2.8846 2.00000 198 -2.8570 2.00000 199 -2.7684 2.00000 200 -2.7625 2.00000 201 -2.7217 2.00000 202 -2.6701 2.00000 203 -2.6174 2.00000 204 -2.6038 2.00000 205 -2.6030 2.00000 206 -2.5783 2.00000 207 -2.5546 2.00000 208 -2.4921 2.00000 209 -2.4256 2.00000 210 -2.4051 2.00000 211 -2.3743 2.00000 212 -2.2857 2.00000 213 -2.2589 2.00000 214 -2.2408 2.00000 215 -2.1646 2.00000 216 -2.1116 2.00000 217 -2.1032 2.00000 218 -2.0556 2.00000 219 -2.0139 2.00000 220 -1.9505 2.00000 221 -1.9016 2.00000 222 -1.8970 2.00000 223 -1.8339 2.00000 224 -1.8100 2.00000 225 -1.7857 2.00000 226 -1.7843 2.00000 227 -1.7328 2.00000 228 -1.7272 2.00000 229 -1.7063 2.00000 230 -1.6430 2.00000 231 -1.6142 2.00000 232 -1.5258 2.00000 233 -1.5209 2.00000 234 -1.5194 2.00000 235 -1.4789 2.00000 236 -1.4389 2.00000 237 -1.3378 2.00000 238 -1.3227 2.00000 239 -1.3060 2.00000 240 -1.2911 2.00000 241 -1.2881 2.00000 242 -1.2294 2.00000 243 -1.2220 2.00000 244 -1.2173 2.00000 245 -1.1940 2.00000 246 -1.1640 2.00000 247 -1.1567 2.00000 248 -1.1123 2.00000 249 -1.1059 2.00000 250 -1.0620 2.00000 251 -1.0439 2.00000 252 -1.0397 2.00000 253 -1.0080 2.00000 254 -0.9970 2.00000 255 -0.9916 2.00000 256 -0.9802 2.00000 257 -0.9606 2.00000 258 -0.9309 2.00000 259 -0.8953 2.00000 260 -0.8902 2.00000 261 -0.8901 2.00000 262 -0.8708 2.00000 263 -0.8608 2.00000 264 -0.8457 2.00000 265 -0.8358 2.00000 266 -0.8126 2.00000 267 -0.8051 2.00000 268 -0.7815 2.00000 269 -0.7550 2.00000 270 -0.7420 2.00000 271 -0.7381 2.00000 272 -0.7288 2.00000 273 -0.7112 2.00000 274 -0.6846 2.00000 275 -0.6266 2.00000 276 -0.5907 2.00000 277 -0.5673 2.00000 278 -0.5322 2.00000 279 -0.4196 2.00000 280 -0.4070 2.00000 281 5.1436 0.00000 282 5.3566 0.00000 283 5.4655 0.00000 284 6.0704 0.00000 285 6.4547 0.00000 286 6.6111 0.00000 287 6.7817 0.00000 288 6.8367 0.00000 289 6.9256 0.00000 290 6.9524 0.00000 291 7.0696 0.00000 292 7.1335 0.00000 293 7.2849 0.00000 294 7.2898 0.00000 295 7.3176 0.00000 296 7.3515 0.00000 297 7.3516 0.00000 298 7.4550 0.00000 299 7.4583 0.00000 300 7.4862 0.00000 301 7.5181 0.00000 302 7.6697 0.00000 303 7.7163 0.00000 304 7.7551 0.00000 305 7.7867 0.00000 306 7.8109 0.00000 307 7.8203 0.00000 308 7.8666 0.00000 309 7.9033 0.00000 310 7.9063 0.00000 311 7.9615 0.00000 312 7.9772 0.00000 313 7.9920 0.00000 314 8.0148 0.00000 315 8.0871 0.00000 316 8.0928 0.00000 317 8.1470 0.00000 318 8.2128 0.00000 319 8.2169 0.00000 320 8.2418 0.00000 321 8.2615 0.00000 322 8.2877 0.00000 323 8.3470 0.00000 324 8.3825 0.00000 325 8.4170 0.00000 326 8.4500 0.00000 327 8.4599 0.00000 328 8.5343 0.00000 329 8.5429 0.00000 330 8.5984 0.00000 331 8.6095 0.00000 332 8.6212 0.00000 333 8.6223 0.00000 334 8.6759 0.00000 335 8.7035 0.00000 336 8.7185 0.00000 337 8.7846 0.00000 338 8.7959 0.00000 339 8.7964 0.00000 340 8.8242 0.00000 341 8.8299 0.00000 342 8.8410 0.00000 343 8.9182 0.00000 344 8.9356 0.00000 345 8.9891 0.00000 346 9.0015 0.00000 347 9.0145 0.00000 348 9.1552 0.00000 349 9.1789 0.00000 350 9.2045 0.00000 351 9.2126 0.00000 352 9.2279 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0860 2.00000 2 -28.0860 2.00000 3 -27.7952 2.00000 4 -27.7952 2.00000 5 -27.5888 2.00000 6 -27.5887 2.00000 7 -27.5820 2.00000 8 -27.5819 2.00000 9 -23.4266 2.00000 10 -23.4169 2.00000 11 -23.3625 2.00000 12 -23.3593 2.00000 13 -23.1430 2.00000 14 -23.1348 2.00000 15 -23.0741 2.00000 16 -23.0677 2.00000 17 -20.1618 2.00000 18 -20.1576 2.00000 19 -19.8538 2.00000 20 -19.7890 2.00000 21 -19.7860 2.00000 22 -19.7665 2.00000 23 -19.7568 2.00000 24 -19.7239 2.00000 25 -19.7119 2.00000 26 -19.7056 2.00000 27 -19.6511 2.00000 28 -19.6459 2.00000 29 -19.6242 2.00000 30 -19.6242 2.00000 31 -19.5436 2.00000 32 -19.5413 2.00000 33 -19.5199 2.00000 34 -19.5137 2.00000 35 -19.4887 2.00000 36 -19.4486 2.00000 37 -19.2753 2.00000 38 -19.2440 2.00000 39 -19.2012 2.00000 40 -19.1973 2.00000 41 -19.1745 2.00000 42 -19.1592 2.00000 43 -19.1455 2.00000 44 -19.1443 2.00000 45 -19.1313 2.00000 46 -19.1083 2.00000 47 -19.0493 2.00000 48 -19.0476 2.00000 49 -19.0437 2.00000 50 -19.0002 2.00000 51 -18.9981 2.00000 52 -18.9564 2.00000 53 -18.9442 2.00000 54 -18.9419 2.00000 55 -18.9205 2.00000 56 -18.8868 2.00000 57 -18.8851 2.00000 58 -18.8826 2.00000 59 -18.8495 2.00000 60 -18.8239 2.00000 61 -18.7844 2.00000 62 -18.7586 2.00000 63 -13.4371 2.00000 64 -13.4361 2.00000 65 -13.0339 2.00000 66 -13.0329 2.00000 67 -12.9166 2.00000 68 -12.9135 2.00000 69 -12.7874 2.00000 70 -12.7825 2.00000 71 -11.6090 2.00000 72 -11.6082 2.00000 73 -11.5843 2.00000 74 -11.5827 2.00000 75 -11.5609 2.00000 76 -11.5603 2.00000 77 -11.3352 2.00000 78 -11.3348 2.00000 79 -11.2950 2.00000 80 -11.2912 2.00000 81 -11.2817 2.00000 82 -11.2802 2.00000 83 -11.1768 2.00000 84 -11.1682 2.00000 85 -11.1375 2.00000 86 -11.1303 2.00000 87 -11.1069 2.00000 88 -11.1035 2.00000 89 -11.0847 2.00000 90 -11.0828 2.00000 91 -11.0816 2.00000 92 -11.0813 2.00000 93 -11.0664 2.00000 94 -11.0649 2.00000 95 -9.4079 2.00000 96 -9.2228 2.00000 97 -9.2143 2.00000 98 -9.2081 2.00000 99 -9.0221 2.00000 100 -8.9657 2.00000 101 -8.9435 2.00000 102 -8.7611 2.00000 103 -8.1066 2.00000 104 -8.0863 2.00000 105 -7.7905 2.00000 106 -7.7096 2.00000 107 -7.6832 2.00000 108 -7.6782 2.00000 109 -7.5791 2.00000 110 -7.5551 2.00000 111 -7.5463 2.00000 112 -7.5334 2.00000 113 -7.5168 2.00000 114 -7.4788 2.00000 115 -7.4505 2.00000 116 -7.4426 2.00000 117 -7.4404 2.00000 118 -7.3750 2.00000 119 -7.3672 2.00000 120 -7.2669 2.00000 121 -7.2493 2.00000 122 -7.1773 2.00000 123 -7.1438 2.00000 124 -7.1216 2.00000 125 -7.0241 2.00000 126 -6.9202 2.00000 127 -6.8924 2.00000 128 -6.8916 2.00000 129 -6.7436 2.00000 130 -6.7228 2.00000 131 -6.6931 2.00000 132 -6.6375 2.00000 133 -6.5664 2.00000 134 -6.5517 2.00000 135 -6.5484 2.00000 136 -6.4906 2.00000 137 -6.3673 2.00000 138 -6.3444 2.00000 139 -6.3419 2.00000 140 -6.2918 2.00000 141 -6.2900 2.00000 142 -6.1780 2.00000 143 -6.1548 2.00000 144 -6.1402 2.00000 145 -5.9670 2.00000 146 -5.9667 2.00000 147 -5.7575 2.00000 148 -5.7127 2.00000 149 -5.3483 2.00000 150 -5.2839 2.00000 151 -5.1688 2.00000 152 -5.1164 2.00000 153 -5.0776 2.00000 154 -5.0703 2.00000 155 -4.9789 2.00000 156 -4.8780 2.00000 157 -4.8257 2.00000 158 -4.6952 2.00000 159 -4.6240 2.00000 160 -4.6103 2.00000 161 -4.5550 2.00000 162 -4.4765 2.00000 163 -4.4415 2.00000 164 -4.3873 2.00000 165 -4.3184 2.00000 166 -4.2774 2.00000 167 -4.2070 2.00000 168 -4.1834 2.00000 169 -3.7710 2.00000 170 -3.7615 2.00000 171 -3.7090 2.00000 172 -3.5952 2.00000 173 -3.5717 2.00000 174 -3.5542 2.00000 175 -3.4742 2.00000 176 -3.4350 2.00000 177 -3.4217 2.00000 178 -3.4069 2.00000 179 -3.3850 2.00000 180 -3.3692 2.00000 181 -3.3088 2.00000 182 -3.2795 2.00000 183 -3.2391 2.00000 184 -3.2098 2.00000 185 -3.2029 2.00000 186 -3.1811 2.00000 187 -3.1499 2.00000 188 -3.1388 2.00000 189 -3.1053 2.00000 190 -3.0860 2.00000 191 -3.0808 2.00000 192 -3.0459 2.00000 193 -2.9799 2.00000 194 -2.9540 2.00000 195 -2.9499 2.00000 196 -2.8776 2.00000 197 -2.8643 2.00000 198 -2.8573 2.00000 199 -2.8298 2.00000 200 -2.8211 2.00000 201 -2.7421 2.00000 202 -2.6710 2.00000 203 -2.6678 2.00000 204 -2.6518 2.00000 205 -2.6493 2.00000 206 -2.6094 2.00000 207 -2.5730 2.00000 208 -2.5550 2.00000 209 -2.4026 2.00000 210 -2.3891 2.00000 211 -2.3226 2.00000 212 -2.2886 2.00000 213 -2.2660 2.00000 214 -2.2600 2.00000 215 -2.2095 2.00000 216 -2.1539 2.00000 217 -2.1257 2.00000 218 -2.0053 2.00000 219 -1.9405 2.00000 220 -1.9274 2.00000 221 -1.9066 2.00000 222 -1.8404 2.00000 223 -1.8198 2.00000 224 -1.7892 2.00000 225 -1.7736 2.00000 226 -1.7674 2.00000 227 -1.7415 2.00000 228 -1.6821 2.00000 229 -1.6412 2.00000 230 -1.6332 2.00000 231 -1.6164 2.00000 232 -1.6006 2.00000 233 -1.5406 2.00000 234 -1.5370 2.00000 235 -1.4999 2.00000 236 -1.4627 2.00000 237 -1.3438 2.00000 238 -1.3208 2.00000 239 -1.3062 2.00000 240 -1.2708 2.00000 241 -1.2536 2.00000 242 -1.2423 2.00000 243 -1.2116 2.00000 244 -1.2046 2.00000 245 -1.1919 2.00000 246 -1.1629 2.00000 247 -1.1164 2.00000 248 -1.1152 2.00000 249 -1.1039 2.00000 250 -1.1029 2.00000 251 -1.0797 2.00000 252 -1.0309 2.00000 253 -0.9882 2.00000 254 -0.9849 2.00000 255 -0.9788 2.00000 256 -0.9738 2.00000 257 -0.9558 2.00000 258 -0.9298 2.00000 259 -0.9251 2.00000 260 -0.9129 2.00000 261 -0.9074 2.00000 262 -0.8793 2.00000 263 -0.8709 2.00000 264 -0.8517 2.00000 265 -0.8407 2.00000 266 -0.8230 2.00000 267 -0.8152 2.00000 268 -0.8108 2.00000 269 -0.7898 2.00000 270 -0.7825 2.00000 271 -0.7784 2.00000 272 -0.6969 2.00000 273 -0.6953 2.00000 274 -0.6750 2.00000 275 -0.6021 2.00000 276 -0.5797 2.00000 277 -0.5737 2.00000 278 -0.5600 2.00000 279 -0.4251 2.00000 280 -0.3901 2.00000 281 5.1928 0.00000 282 5.4324 0.00000 283 6.1575 0.00000 284 6.2111 0.00000 285 6.2128 0.00000 286 6.4327 0.00000 287 6.7590 0.00000 288 6.7838 0.00000 289 6.8352 0.00000 290 6.8425 0.00000 291 6.9296 0.00000 292 7.0304 0.00000 293 7.0519 0.00000 294 7.1218 0.00000 295 7.1550 0.00000 296 7.2555 0.00000 297 7.3526 0.00000 298 7.3549 0.00000 299 7.3781 0.00000 300 7.5776 0.00000 301 7.6001 0.00000 302 7.6249 0.00000 303 7.6926 0.00000 304 7.6983 0.00000 305 7.7271 0.00000 306 7.7649 0.00000 307 7.7840 0.00000 308 7.8172 0.00000 309 7.9581 0.00000 310 7.9658 0.00000 311 7.9810 0.00000 312 8.0130 0.00000 313 8.0379 0.00000 314 8.0685 0.00000 315 8.0821 0.00000 316 8.1373 0.00000 317 8.2051 0.00000 318 8.2124 0.00000 319 8.2277 0.00000 320 8.2545 0.00000 321 8.2922 0.00000 322 8.3272 0.00000 323 8.3849 0.00000 324 8.4333 0.00000 325 8.4554 0.00000 326 8.4817 0.00000 327 8.5532 0.00000 328 8.5609 0.00000 329 8.5670 0.00000 330 8.6349 0.00000 331 8.6680 0.00000 332 8.7174 0.00000 333 8.7474 0.00000 334 8.7642 0.00000 335 8.8107 0.00000 336 8.8180 0.00000 337 8.8433 0.00000 338 8.8628 0.00000 339 8.8646 0.00000 340 8.8771 0.00000 341 8.8876 0.00000 342 8.8956 0.00000 343 8.9169 0.00000 344 8.9458 0.00000 345 8.9826 0.00000 346 9.0535 0.00000 347 9.0644 0.00000 348 9.0963 0.00000 349 9.1002 0.00000 350 9.1126 0.00000 351 9.1616 0.00000 352 9.2033 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0860 2.00000 2 -28.0860 2.00000 3 -27.7952 2.00000 4 -27.7952 2.00000 5 -27.5888 2.00000 6 -27.5888 2.00000 7 -27.5820 2.00000 8 -27.5820 2.00000 9 -23.4258 2.00000 10 -23.4178 2.00000 11 -23.3634 2.00000 12 -23.3584 2.00000 13 -23.1435 2.00000 14 -23.1343 2.00000 15 -23.0736 2.00000 16 -23.0683 2.00000 17 -20.1619 2.00000 18 -20.1578 2.00000 19 -19.8548 2.00000 20 -19.7868 2.00000 21 -19.7783 2.00000 22 -19.7744 2.00000 23 -19.7600 2.00000 24 -19.7166 2.00000 25 -19.7117 2.00000 26 -19.7107 2.00000 27 -19.6496 2.00000 28 -19.6486 2.00000 29 -19.6248 2.00000 30 -19.6245 2.00000 31 -19.5435 2.00000 32 -19.5425 2.00000 33 -19.5187 2.00000 34 -19.5135 2.00000 35 -19.4883 2.00000 36 -19.4493 2.00000 37 -19.2704 2.00000 38 -19.2493 2.00000 39 -19.2031 2.00000 40 -19.1947 2.00000 41 -19.1760 2.00000 42 -19.1592 2.00000 43 -19.1480 2.00000 44 -19.1443 2.00000 45 -19.1285 2.00000 46 -19.1105 2.00000 47 -19.0478 2.00000 48 -19.0437 2.00000 49 -19.0289 2.00000 50 -19.0279 2.00000 51 -18.9873 2.00000 52 -18.9579 2.00000 53 -18.9445 2.00000 54 -18.9422 2.00000 55 -18.9200 2.00000 56 -18.8862 2.00000 57 -18.8849 2.00000 58 -18.8824 2.00000 59 -18.8495 2.00000 60 -18.8245 2.00000 61 -18.7845 2.00000 62 -18.7587 2.00000 63 -13.4366 2.00000 64 -13.4366 2.00000 65 -13.0337 2.00000 66 -13.0332 2.00000 67 -12.9153 2.00000 68 -12.9148 2.00000 69 -12.7849 2.00000 70 -12.7848 2.00000 71 -11.6089 2.00000 72 -11.6085 2.00000 73 -11.5839 2.00000 74 -11.5832 2.00000 75 -11.5607 2.00000 76 -11.5605 2.00000 77 -11.3350 2.00000 78 -11.3350 2.00000 79 -11.2939 2.00000 80 -11.2929 2.00000 81 -11.2813 2.00000 82 -11.2806 2.00000 83 -11.1729 2.00000 84 -11.1726 2.00000 85 -11.1338 2.00000 86 -11.1337 2.00000 87 -11.1051 2.00000 88 -11.1050 2.00000 89 -11.0840 2.00000 90 -11.0836 2.00000 91 -11.0816 2.00000 92 -11.0814 2.00000 93 -11.0657 2.00000 94 -11.0656 2.00000 95 -9.4096 2.00000 96 -9.2139 2.00000 97 -9.2109 2.00000 98 -9.2062 2.00000 99 -9.0276 2.00000 100 -8.9753 2.00000 101 -8.9474 2.00000 102 -8.7540 2.00000 103 -8.1063 2.00000 104 -8.0866 2.00000 105 -7.7975 2.00000 106 -7.6936 2.00000 107 -7.6934 2.00000 108 -7.6612 2.00000 109 -7.5973 2.00000 110 -7.5801 2.00000 111 -7.5491 2.00000 112 -7.5414 2.00000 113 -7.4994 2.00000 114 -7.4869 2.00000 115 -7.4505 2.00000 116 -7.4224 2.00000 117 -7.4165 2.00000 118 -7.3904 2.00000 119 -7.3456 2.00000 120 -7.2700 2.00000 121 -7.2410 2.00000 122 -7.1789 2.00000 123 -7.1606 2.00000 124 -7.1323 2.00000 125 -7.0326 2.00000 126 -6.9135 2.00000 127 -6.8982 2.00000 128 -6.8818 2.00000 129 -6.7378 2.00000 130 -6.7202 2.00000 131 -6.7101 2.00000 132 -6.6486 2.00000 133 -6.5590 2.00000 134 -6.5474 2.00000 135 -6.5282 2.00000 136 -6.5235 2.00000 137 -6.3528 2.00000 138 -6.3518 2.00000 139 -6.3138 2.00000 140 -6.3061 2.00000 141 -6.2852 2.00000 142 -6.1664 2.00000 143 -6.1624 2.00000 144 -6.1533 2.00000 145 -5.9774 2.00000 146 -5.9531 2.00000 147 -5.7479 2.00000 148 -5.7243 2.00000 149 -5.3245 2.00000 150 -5.2965 2.00000 151 -5.1638 2.00000 152 -5.1191 2.00000 153 -5.0906 2.00000 154 -5.0825 2.00000 155 -4.9335 2.00000 156 -4.9319 2.00000 157 -4.7745 2.00000 158 -4.7358 2.00000 159 -4.6247 2.00000 160 -4.6176 2.00000 161 -4.5064 2.00000 162 -4.4824 2.00000 163 -4.4384 2.00000 164 -4.4208 2.00000 165 -4.3137 2.00000 166 -4.2866 2.00000 167 -4.2174 2.00000 168 -4.1774 2.00000 169 -3.7708 2.00000 170 -3.7646 2.00000 171 -3.6974 2.00000 172 -3.5861 2.00000 173 -3.5847 2.00000 174 -3.5485 2.00000 175 -3.4873 2.00000 176 -3.4353 2.00000 177 -3.4142 2.00000 178 -3.4103 2.00000 179 -3.3806 2.00000 180 -3.3712 2.00000 181 -3.3337 2.00000 182 -3.2522 2.00000 183 -3.2284 2.00000 184 -3.2097 2.00000 185 -3.1872 2.00000 186 -3.1824 2.00000 187 -3.1543 2.00000 188 -3.1520 2.00000 189 -3.1241 2.00000 190 -3.0795 2.00000 191 -3.0678 2.00000 192 -3.0493 2.00000 193 -2.9708 2.00000 194 -2.9345 2.00000 195 -2.9251 2.00000 196 -2.8926 2.00000 197 -2.8579 2.00000 198 -2.8369 2.00000 199 -2.8240 2.00000 200 -2.8216 2.00000 201 -2.7522 2.00000 202 -2.7408 2.00000 203 -2.6617 2.00000 204 -2.6597 2.00000 205 -2.6273 2.00000 206 -2.6109 2.00000 207 -2.5792 2.00000 208 -2.5614 2.00000 209 -2.3932 2.00000 210 -2.3659 2.00000 211 -2.3176 2.00000 212 -2.3124 2.00000 213 -2.2672 2.00000 214 -2.2321 2.00000 215 -2.2302 2.00000 216 -2.1537 2.00000 217 -2.1157 2.00000 218 -2.0223 2.00000 219 -1.9637 2.00000 220 -1.9240 2.00000 221 -1.8973 2.00000 222 -1.8439 2.00000 223 -1.8067 2.00000 224 -1.7974 2.00000 225 -1.7864 2.00000 226 -1.7827 2.00000 227 -1.7394 2.00000 228 -1.6969 2.00000 229 -1.6281 2.00000 230 -1.6276 2.00000 231 -1.6094 2.00000 232 -1.6011 2.00000 233 -1.5588 2.00000 234 -1.5187 2.00000 235 -1.4737 2.00000 236 -1.4593 2.00000 237 -1.3443 2.00000 238 -1.3056 2.00000 239 -1.2968 2.00000 240 -1.2904 2.00000 241 -1.2825 2.00000 242 -1.2354 2.00000 243 -1.2236 2.00000 244 -1.2017 2.00000 245 -1.1955 2.00000 246 -1.1573 2.00000 247 -1.1397 2.00000 248 -1.1214 2.00000 249 -1.1109 2.00000 250 -1.0703 2.00000 251 -1.0619 2.00000 252 -1.0430 2.00000 253 -1.0186 2.00000 254 -0.9928 2.00000 255 -0.9782 2.00000 256 -0.9694 2.00000 257 -0.9568 2.00000 258 -0.9211 2.00000 259 -0.9043 2.00000 260 -0.8942 2.00000 261 -0.8744 2.00000 262 -0.8661 2.00000 263 -0.8527 2.00000 264 -0.8458 2.00000 265 -0.8351 2.00000 266 -0.8318 2.00000 267 -0.8247 2.00000 268 -0.8224 2.00000 269 -0.8095 2.00000 270 -0.8026 2.00000 271 -0.7545 2.00000 272 -0.7353 2.00000 273 -0.6892 2.00000 274 -0.6775 2.00000 275 -0.6339 2.00000 276 -0.5826 2.00000 277 -0.5701 2.00000 278 -0.5161 2.00000 279 -0.4232 2.00000 280 -0.4119 2.00000 281 5.3471 0.00000 282 5.7107 0.00000 283 5.7609 0.00000 284 5.8034 0.00000 285 6.3522 0.00000 286 6.4700 0.00000 287 6.6136 0.00000 288 6.7159 0.00000 289 6.8624 0.00000 290 6.8873 0.00000 291 7.0605 0.00000 292 7.0890 0.00000 293 7.1309 0.00000 294 7.1616 0.00000 295 7.1996 0.00000 296 7.3071 0.00000 297 7.3541 0.00000 298 7.4206 0.00000 299 7.4894 0.00000 300 7.5216 0.00000 301 7.5377 0.00000 302 7.6231 0.00000 303 7.6268 0.00000 304 7.7318 0.00000 305 7.7896 0.00000 306 7.7913 0.00000 307 7.8800 0.00000 308 7.8915 0.00000 309 7.9033 0.00000 310 7.9327 0.00000 311 7.9405 0.00000 312 8.0137 0.00000 313 8.0251 0.00000 314 8.0579 0.00000 315 8.0952 0.00000 316 8.1368 0.00000 317 8.1508 0.00000 318 8.1603 0.00000 319 8.1799 0.00000 320 8.2509 0.00000 321 8.3361 0.00000 322 8.3855 0.00000 323 8.4079 0.00000 324 8.4395 0.00000 325 8.4501 0.00000 326 8.4662 0.00000 327 8.4725 0.00000 328 8.5261 0.00000 329 8.5656 0.00000 330 8.5932 0.00000 331 8.6096 0.00000 332 8.6450 0.00000 333 8.6463 0.00000 334 8.7260 0.00000 335 8.7652 0.00000 336 8.7663 0.00000 337 8.8034 0.00000 338 8.8036 0.00000 339 8.8385 0.00000 340 8.8591 0.00000 341 8.9129 0.00000 342 8.9434 0.00000 343 9.0110 0.00000 344 9.0117 0.00000 345 9.0759 0.00000 346 9.0818 0.00000 347 9.0852 0.00000 348 9.1175 0.00000 349 9.1350 0.00000 350 9.1834 0.00000 351 9.2177 0.00000 352 9.2399 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0860 2.00000 2 -28.0860 2.00000 3 -27.7952 2.00000 4 -27.7952 2.00000 5 -27.5888 2.00000 6 -27.5887 2.00000 7 -27.5820 2.00000 8 -27.5819 2.00000 9 -23.4249 2.00000 10 -23.4186 2.00000 11 -23.3644 2.00000 12 -23.3575 2.00000 13 -23.1440 2.00000 14 -23.1338 2.00000 15 -23.0731 2.00000 16 -23.0688 2.00000 17 -20.1620 2.00000 18 -20.1578 2.00000 19 -19.8547 2.00000 20 -19.7823 2.00000 21 -19.7772 2.00000 22 -19.7711 2.00000 23 -19.7684 2.00000 24 -19.7220 2.00000 25 -19.7157 2.00000 26 -19.7006 2.00000 27 -19.6507 2.00000 28 -19.6485 2.00000 29 -19.6274 2.00000 30 -19.6228 2.00000 31 -19.5463 2.00000 32 -19.5403 2.00000 33 -19.5170 2.00000 34 -19.5141 2.00000 35 -19.4879 2.00000 36 -19.4499 2.00000 37 -19.2645 2.00000 38 -19.2531 2.00000 39 -19.2105 2.00000 40 -19.1885 2.00000 41 -19.1779 2.00000 42 -19.1592 2.00000 43 -19.1503 2.00000 44 -19.1439 2.00000 45 -19.1258 2.00000 46 -19.1130 2.00000 47 -19.0505 2.00000 48 -19.0393 2.00000 49 -19.0343 2.00000 50 -19.0086 2.00000 51 -18.9986 2.00000 52 -18.9594 2.00000 53 -18.9455 2.00000 54 -18.9429 2.00000 55 -18.9201 2.00000 56 -18.8852 2.00000 57 -18.8851 2.00000 58 -18.8817 2.00000 59 -18.8489 2.00000 60 -18.8251 2.00000 61 -18.7847 2.00000 62 -18.7586 2.00000 63 -13.4371 2.00000 64 -13.4361 2.00000 65 -13.0334 2.00000 66 -13.0334 2.00000 67 -12.9160 2.00000 68 -12.9139 2.00000 69 -12.7873 2.00000 70 -12.7823 2.00000 71 -11.6088 2.00000 72 -11.6088 2.00000 73 -11.5851 2.00000 74 -11.5820 2.00000 75 -11.5607 2.00000 76 -11.5605 2.00000 77 -11.3352 2.00000 78 -11.3348 2.00000 79 -11.2941 2.00000 80 -11.2924 2.00000 81 -11.2812 2.00000 82 -11.2812 2.00000 83 -11.1774 2.00000 84 -11.1674 2.00000 85 -11.1370 2.00000 86 -11.1317 2.00000 87 -11.1073 2.00000 88 -11.1030 2.00000 89 -11.0850 2.00000 90 -11.0823 2.00000 91 -11.0823 2.00000 92 -11.0810 2.00000 93 -11.0663 2.00000 94 -11.0649 2.00000 95 -9.4109 2.00000 96 -9.2094 2.00000 97 -9.2087 2.00000 98 -9.1974 2.00000 99 -9.0394 2.00000 100 -8.9748 2.00000 101 -8.9558 2.00000 102 -8.7477 2.00000 103 -8.1067 2.00000 104 -8.0874 2.00000 105 -7.8034 2.00000 106 -7.7008 2.00000 107 -7.6612 2.00000 108 -7.6604 2.00000 109 -7.6175 2.00000 110 -7.5810 2.00000 111 -7.5668 2.00000 112 -7.5293 2.00000 113 -7.4933 2.00000 114 -7.4759 2.00000 115 -7.4716 2.00000 116 -7.4256 2.00000 117 -7.4020 2.00000 118 -7.3978 2.00000 119 -7.3127 2.00000 120 -7.2754 2.00000 121 -7.2378 2.00000 122 -7.1829 2.00000 123 -7.1733 2.00000 124 -7.1529 2.00000 125 -7.0242 2.00000 126 -6.9111 2.00000 127 -6.8775 2.00000 128 -6.8747 2.00000 129 -6.7576 2.00000 130 -6.7329 2.00000 131 -6.7146 2.00000 132 -6.6123 2.00000 133 -6.6016 2.00000 134 -6.5843 2.00000 135 -6.5248 2.00000 136 -6.4829 2.00000 137 -6.3515 2.00000 138 -6.3316 2.00000 139 -6.3221 2.00000 140 -6.3041 2.00000 141 -6.2793 2.00000 142 -6.1931 2.00000 143 -6.1566 2.00000 144 -6.1411 2.00000 145 -5.9916 2.00000 146 -5.9363 2.00000 147 -5.7408 2.00000 148 -5.7368 2.00000 149 -5.3396 2.00000 150 -5.2488 2.00000 151 -5.1589 2.00000 152 -5.1353 2.00000 153 -5.1201 2.00000 154 -5.0627 2.00000 155 -4.9605 2.00000 156 -4.9230 2.00000 157 -4.7948 2.00000 158 -4.6833 2.00000 159 -4.6769 2.00000 160 -4.5866 2.00000 161 -4.4868 2.00000 162 -4.4853 2.00000 163 -4.4723 2.00000 164 -4.4148 2.00000 165 -4.3069 2.00000 166 -4.2940 2.00000 167 -4.2184 2.00000 168 -4.1833 2.00000 169 -3.7690 2.00000 170 -3.7608 2.00000 171 -3.7120 2.00000 172 -3.6145 2.00000 173 -3.5612 2.00000 174 -3.5199 2.00000 175 -3.4859 2.00000 176 -3.4249 2.00000 177 -3.4141 2.00000 178 -3.3965 2.00000 179 -3.3807 2.00000 180 -3.3795 2.00000 181 -3.2901 2.00000 182 -3.2899 2.00000 183 -3.2592 2.00000 184 -3.2147 2.00000 185 -3.2109 2.00000 186 -3.1596 2.00000 187 -3.1281 2.00000 188 -3.1165 2.00000 189 -3.0993 2.00000 190 -3.0962 2.00000 191 -3.0771 2.00000 192 -3.0538 2.00000 193 -3.0062 2.00000 194 -2.9603 2.00000 195 -2.9430 2.00000 196 -2.8734 2.00000 197 -2.8675 2.00000 198 -2.8382 2.00000 199 -2.8117 2.00000 200 -2.8068 2.00000 201 -2.7375 2.00000 202 -2.7200 2.00000 203 -2.6730 2.00000 204 -2.6638 2.00000 205 -2.6408 2.00000 206 -2.5850 2.00000 207 -2.5813 2.00000 208 -2.5564 2.00000 209 -2.4309 2.00000 210 -2.3514 2.00000 211 -2.3362 2.00000 212 -2.2877 2.00000 213 -2.2722 2.00000 214 -2.2411 2.00000 215 -2.2139 2.00000 216 -2.1562 2.00000 217 -2.1112 2.00000 218 -2.0343 2.00000 219 -1.9445 2.00000 220 -1.9284 2.00000 221 -1.9250 2.00000 222 -1.8483 2.00000 223 -1.8066 2.00000 224 -1.8026 2.00000 225 -1.7881 2.00000 226 -1.7717 2.00000 227 -1.7434 2.00000 228 -1.7062 2.00000 229 -1.6350 2.00000 230 -1.6082 2.00000 231 -1.6073 2.00000 232 -1.6028 2.00000 233 -1.5590 2.00000 234 -1.5217 2.00000 235 -1.4825 2.00000 236 -1.4341 2.00000 237 -1.3419 2.00000 238 -1.3169 2.00000 239 -1.3079 2.00000 240 -1.2880 2.00000 241 -1.2675 2.00000 242 -1.2586 2.00000 243 -1.2575 2.00000 244 -1.1898 2.00000 245 -1.1840 2.00000 246 -1.1717 2.00000 247 -1.1433 2.00000 248 -1.1219 2.00000 249 -1.1009 2.00000 250 -1.0811 2.00000 251 -1.0403 2.00000 252 -1.0286 2.00000 253 -0.9981 2.00000 254 -0.9828 2.00000 255 -0.9778 2.00000 256 -0.9604 2.00000 257 -0.9366 2.00000 258 -0.9234 2.00000 259 -0.9103 2.00000 260 -0.9001 2.00000 261 -0.8948 2.00000 262 -0.8881 2.00000 263 -0.8645 2.00000 264 -0.8519 2.00000 265 -0.8435 2.00000 266 -0.8205 2.00000 267 -0.8170 2.00000 268 -0.8110 2.00000 269 -0.8046 2.00000 270 -0.7830 2.00000 271 -0.7709 2.00000 272 -0.7188 2.00000 273 -0.7017 2.00000 274 -0.6783 2.00000 275 -0.6421 2.00000 276 -0.5964 2.00000 277 -0.5634 2.00000 278 -0.5256 2.00000 279 -0.4119 2.00000 280 -0.4089 2.00000 281 5.4413 0.00000 282 5.6798 0.00000 283 5.8990 0.00000 284 5.9707 0.00000 285 6.0087 0.00000 286 6.1990 0.00000 287 6.5020 0.00000 288 6.6732 0.00000 289 6.8846 0.00000 290 6.9207 0.00000 291 7.1088 0.00000 292 7.1253 0.00000 293 7.1748 0.00000 294 7.3157 0.00000 295 7.3409 0.00000 296 7.3469 0.00000 297 7.3492 0.00000 298 7.4177 0.00000 299 7.4403 0.00000 300 7.5368 0.00000 301 7.5534 0.00000 302 7.7230 0.00000 303 7.7385 0.00000 304 7.7510 0.00000 305 7.7644 0.00000 306 7.8005 0.00000 307 7.8077 0.00000 308 7.8575 0.00000 309 7.8792 0.00000 310 7.9283 0.00000 311 8.0001 0.00000 312 8.0515 0.00000 313 8.0574 0.00000 314 8.0655 0.00000 315 8.0889 0.00000 316 8.1045 0.00000 317 8.1551 0.00000 318 8.2103 0.00000 319 8.2269 0.00000 320 8.2288 0.00000 321 8.2521 0.00000 322 8.2699 0.00000 323 8.3203 0.00000 324 8.3280 0.00000 325 8.4298 0.00000 326 8.4663 0.00000 327 8.5018 0.00000 328 8.5611 0.00000 329 8.5647 0.00000 330 8.5680 0.00000 331 8.6129 0.00000 332 8.6479 0.00000 333 8.6530 0.00000 334 8.6947 0.00000 335 8.7387 0.00000 336 8.7489 0.00000 337 8.7880 0.00000 338 8.8146 0.00000 339 8.8684 0.00000 340 8.8826 0.00000 341 8.8884 0.00000 342 8.8893 0.00000 343 8.9460 0.00000 344 9.0220 0.00000 345 9.0421 0.00000 346 9.0515 0.00000 347 9.1657 0.00000 348 9.1662 0.00000 349 9.1898 0.00000 350 9.2242 0.00000 351 9.2430 0.00000 352 9.2629 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.129 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.129 -2.146 -0.000 -0.001 -0.003 -0.000 -0.001 -0.002 -0.000 -0.000 -16.751 0.000 0.000 -16.504 0.000 0.000 -0.000 -0.001 0.000 -16.754 0.001 0.000 -16.508 0.001 -0.002 -0.003 0.000 0.001 -16.755 0.000 0.001 -16.508 -0.000 -0.000 -16.504 0.000 0.000 -16.254 0.000 0.000 -0.000 -0.001 0.000 -16.508 0.001 0.000 -16.257 0.001 -0.002 -0.002 0.000 0.001 -16.508 0.000 0.001 -16.258 0.000 0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.002 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.009 -0.041 0.000 0.010 0.041 0.000 0.000 0.001 -0.001 0.001 -0.007 0.218 0.000 0.077 0.057 0.000 -0.070 -0.034 0.000 0.000 0.000 -0.001 -0.003 0.000 0.000 3.456 0.000 0.000 -1.416 0.000 0.000 0.039 0.004 0.000 0.000 0.000 -0.009 0.077 0.000 3.198 -0.014 0.000 -1.202 0.023 0.000 0.000 0.035 -0.008 -0.005 -0.041 0.057 0.000 -0.014 3.205 0.000 0.023 -1.208 0.000 0.000 -0.023 -0.013 0.000 0.000 0.000 -1.416 0.000 0.000 1.387 0.000 -0.000 -0.030 -0.004 0.000 0.000 0.000 0.010 -0.070 0.000 -1.202 0.023 0.000 1.216 -0.031 0.000 0.000 -0.029 0.011 0.004 0.041 -0.034 0.000 0.023 -1.208 -0.000 -0.031 1.220 0.000 0.000 0.018 0.011 0.003 0.000 0.000 0.039 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.004 0.000 0.000 -0.004 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.035 -0.023 0.000 -0.029 0.018 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.008 -0.013 0.000 0.011 0.011 0.000 0.000 0.001 0.002 -0.000 0.001 -0.003 0.000 -0.005 0.000 0.000 0.004 0.003 0.000 0.000 -0.001 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2986395 Edisp (eV): -12.60789 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.45710 1156.45710 1156.45710 Ewald -5416.58032 -8148.27555 -7441.20663 -0.00000 -0.00000 373.92778 Hartree 5798.85459 3982.80669 4279.69216 0.00000 -0.00005 312.28602 E(xc) -2509.41331 -2514.18458 -2511.27266 0.00016 0.00002 0.93299 Local -8662.29891 -4308.61183 -5156.02299 0.00166 0.00002 -692.01256 n-local -687.55019 -696.25828 -689.92182 -0.01409 -0.00006 -2.33213 augment 157.03937 169.08103 158.06542 -0.00038 0.00037 1.51569 Kinetic 10175.85870 10373.65900 10217.35126 0.06335 0.00281 4.91939 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.57859 -14.70395 -13.90528 -0.00000 0.00000 0.39835 ------------------------------------------------------------------------------------- Total -1.21155 -0.03037 -0.76343 0.00000 0.00000 -0.36448 in kB -1.30004 -0.03258 -0.81919 0.00000 0.00000 -0.39110 external pressure = -0.72 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.12 direct lattice vectors reciprocal lattice vectors 19.726678486 0.000000000 -0.184670193 0.050737818 -0.062579466 0.004811978 9.863339243 7.989841277 -0.092335096 0.000000000 0.125158932 0.000000000 -0.899251307 0.000000000 9.481766500 0.000988187 0.000000000 0.105559299 length of vectors 19.727542857 12.693760295 9.524313564 0.080707316 0.125158932 0.105563925 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.459E-06 0.568E+02 0.126E+03 0.734E-11 -.571E+02 0.970E+00 0.000E+00 0.307E+00 -.100E-02 0.624E-06 0.133E-02 0.127E+03 -.459E-06 -.568E+02 -.126E+03 -.567E-11 0.571E+02 -.970E+00 0.000E+00 -.307E+00 0.100E-02 -.624E-06 -.133E-02 -.143E+03 0.742E-05 0.790E+02 0.143E+03 -.149E-11 -.787E+02 0.611E+00 -.169E-20 -.378E+00 -.105E-02 -.804E-06 -.570E-03 0.143E+03 -.742E-05 -.790E+02 -.143E+03 0.172E-10 0.787E+02 -.611E+00 0.169E-20 0.378E+00 0.105E-02 0.804E-06 0.570E-03 -.315E+02 -.730E+02 -.682E+02 0.309E+02 0.725E+02 0.686E+02 0.535E+00 0.474E+00 -.367E+00 0.368E-03 -.127E-02 0.243E-02 0.315E+02 -.730E+02 0.682E+02 -.309E+02 0.725E+02 -.686E+02 -.535E+00 0.474E+00 0.367E+00 -.368E-03 -.127E-02 -.243E-02 0.315E+02 0.730E+02 0.682E+02 -.309E+02 -.725E+02 -.686E+02 -.535E+00 -.474E+00 0.367E+00 -.368E-03 0.127E-02 -.243E-02 -.315E+02 0.730E+02 -.682E+02 0.309E+02 -.725E+02 0.686E+02 0.535E+00 -.474E+00 -.367E+00 0.368E-03 0.127E-02 0.243E-02 -.809E-12 0.705E-13 -.211E-11 -.219E-11 0.446E-13 -.428E-11 -.103E-24 0.000E+00 0.000E+00 -.321E-12 -.177E-12 0.102E-11 0.498E-13 0.376E-13 -.129E-13 0.104E-11 0.207E-12 0.123E-11 -.139E-25 0.000E+00 -.808E-27 0.100E-11 -.367E-13 -.801E-12 -.321E-13 -.436E-13 -.141E-14 -.688E-12 -.212E-12 -.749E-12 0.129E-25 0.000E+00 0.000E+00 -.616E-12 -.348E-12 0.959E-12 -.386E-12 -.540E-12 0.187E-11 -.470E-12 0.199E-12 -.168E-12 -.355E-25 0.000E+00 0.517E-25 0.590E-12 0.147E-12 0.410E-12 0.344E+01 -.132E+01 0.230E+01 -.336E+01 0.156E+01 -.262E+01 -.657E-01 -.209E+00 0.371E+00 0.476E-03 0.162E-02 -.252E-03 -.344E+01 -.132E+01 -.230E+01 0.336E+01 0.156E+01 0.262E+01 0.657E-01 -.209E+00 -.371E+00 -.476E-03 0.162E-02 0.252E-03 -.344E+01 0.132E+01 -.230E+01 0.336E+01 -.156E+01 0.262E+01 0.657E-01 0.209E+00 -.371E+00 -.476E-03 -.162E-02 0.252E-03 0.344E+01 0.132E+01 0.230E+01 -.336E+01 -.156E+01 -.262E+01 -.657E-01 0.209E+00 0.371E+00 0.476E-03 -.162E-02 -.252E-03 -.524E+02 0.987E+00 -.871E+01 0.512E+02 -.315E+01 0.880E+01 0.118E+01 0.223E+01 -.113E+00 -.235E-02 0.301E-02 -.223E-02 0.524E+02 0.987E+00 0.871E+01 -.512E+02 -.315E+01 -.880E+01 -.118E+01 0.223E+01 0.113E+00 0.235E-02 0.301E-02 0.223E-02 0.524E+02 -.987E+00 0.871E+01 -.512E+02 0.315E+01 -.880E+01 -.118E+01 -.223E+01 0.113E+00 0.235E-02 -.301E-02 0.223E-02 -.524E+02 -.987E+00 -.871E+01 0.512E+02 0.315E+01 0.880E+01 0.118E+01 -.223E+01 -.113E+00 -.235E-02 -.301E-02 -.223E-02 0.556E+02 -.109E+02 0.207E+01 -.582E+02 0.123E+02 -.191E+01 0.255E+01 -.148E+01 -.188E+00 -.240E-02 0.285E-02 -.113E-02 -.556E+02 -.109E+02 -.207E+01 0.582E+02 0.123E+02 0.191E+01 -.255E+01 -.148E+01 0.188E+00 0.240E-02 0.285E-02 0.113E-02 -.556E+02 0.109E+02 -.207E+01 0.582E+02 -.123E+02 0.191E+01 -.255E+01 0.148E+01 0.188E+00 0.240E-02 -.285E-02 0.113E-02 0.556E+02 0.109E+02 0.207E+01 -.582E+02 -.123E+02 -.191E+01 0.255E+01 0.148E+01 -.188E+00 -.240E-02 -.285E-02 -.113E-02 -.116E+02 0.231E-05 -.508E+02 0.113E+02 -.125E-11 0.510E+02 0.374E+00 0.000E+00 -.270E+00 -.226E-02 -.742E-06 -.615E-02 0.116E+02 -.231E-05 0.508E+02 -.113E+02 0.472E-11 -.510E+02 -.374E+00 0.000E+00 0.270E+00 0.226E-02 0.742E-06 0.615E-02 0.158E+02 0.419E-05 0.454E+02 -.161E+02 -.556E-11 -.459E+02 0.222E+00 0.000E+00 0.588E+00 0.328E-02 -.774E-06 0.287E-03 -.158E+02 -.419E-05 -.454E+02 0.161E+02 0.858E-11 0.459E+02 -.222E+00 0.000E+00 -.588E+00 -.328E-02 0.774E-06 -.287E-03 0.226E+02 -.800E+02 0.336E+02 -.229E+02 0.802E+02 -.340E+02 0.314E+00 -.963E-01 0.414E+00 -.113E-02 -.481E-03 0.832E-04 -.226E+02 -.800E+02 -.336E+02 0.229E+02 0.802E+02 0.340E+02 -.314E+00 -.963E-01 -.414E+00 0.113E-02 -.482E-03 -.832E-04 -.226E+02 0.800E+02 -.336E+02 0.229E+02 -.802E+02 0.340E+02 -.314E+00 0.963E-01 -.414E+00 0.113E-02 0.481E-03 -.832E-04 0.226E+02 0.800E+02 0.336E+02 -.229E+02 -.802E+02 -.340E+02 0.314E+00 0.963E-01 0.414E+00 -.113E-02 0.482E-03 0.832E-04 0.196E+02 -.223E+03 0.106E+03 -.300E+02 0.259E+03 -.126E+03 0.105E+02 -.351E+02 0.205E+02 0.283E-02 0.808E-02 -.334E-04 -.196E+02 -.223E+03 -.106E+03 0.300E+02 0.259E+03 0.126E+03 -.105E+02 -.351E+02 -.205E+02 -.283E-02 0.808E-02 0.348E-04 -.196E+02 0.223E+03 -.106E+03 0.300E+02 -.259E+03 0.126E+03 -.105E+02 0.351E+02 -.205E+02 -.283E-02 -.808E-02 0.334E-04 0.196E+02 0.223E+03 0.106E+03 -.300E+02 -.259E+03 -.126E+03 0.105E+02 0.351E+02 0.205E+02 0.283E-02 -.808E-02 -.348E-04 0.112E+02 0.221E+03 0.107E+03 -.202E+02 -.258E+03 -.129E+03 0.907E+01 0.372E+02 0.223E+02 -.195E-03 -.178E-02 -.122E-02 -.112E+02 0.221E+03 -.107E+03 0.202E+02 -.258E+03 0.129E+03 -.907E+01 0.372E+02 -.223E+02 0.194E-03 -.178E-02 0.122E-02 -.112E+02 -.221E+03 -.107E+03 0.202E+02 0.258E+03 0.129E+03 -.907E+01 -.372E+02 -.223E+02 0.195E-03 0.178E-02 0.122E-02 0.112E+02 -.221E+03 0.107E+03 -.202E+02 0.258E+03 -.129E+03 0.907E+01 -.372E+02 0.223E+02 -.194E-03 0.178E-02 -.122E-02 0.366E+02 0.130E+02 -.234E+03 -.506E+02 -.145E+02 0.276E+03 0.140E+02 0.140E+01 -.411E+02 -.525E-02 0.149E-02 0.388E-02 -.366E+02 0.130E+02 0.234E+03 0.506E+02 -.145E+02 -.276E+03 -.140E+02 0.140E+01 0.411E+02 0.525E-02 0.149E-02 -.388E-02 -.366E+02 -.130E+02 0.234E+03 0.506E+02 0.145E+02 -.276E+03 -.140E+02 -.140E+01 0.411E+02 0.525E-02 -.149E-02 -.388E-02 0.366E+02 -.130E+02 -.234E+03 -.506E+02 0.145E+02 0.276E+03 0.140E+02 -.140E+01 -.411E+02 -.525E-02 -.149E-02 0.388E-02 -.842E+01 -.202E+03 0.101E+03 0.500E-01 0.236E+03 -.118E+03 0.840E+01 -.341E+02 0.165E+02 0.323E-02 0.395E-02 -.171E-02 0.842E+01 -.202E+03 -.101E+03 -.500E-01 0.236E+03 0.118E+03 -.840E+01 -.341E+02 -.165E+02 -.323E-02 0.396E-02 0.171E-02 0.842E+01 0.202E+03 -.101E+03 -.500E-01 -.236E+03 0.118E+03 -.840E+01 0.341E+02 -.165E+02 -.323E-02 -.395E-02 0.171E-02 -.842E+01 0.202E+03 0.101E+03 0.500E-01 -.236E+03 -.118E+03 0.840E+01 0.341E+02 0.165E+02 0.323E-02 -.396E-02 -.171E-02 0.139E+01 0.185E+03 0.109E+03 -.106E+02 -.217E+03 -.126E+03 0.928E+01 0.321E+02 0.169E+02 -.151E-02 0.666E-02 -.559E-02 -.139E+01 0.185E+03 -.109E+03 0.106E+02 -.217E+03 0.126E+03 -.928E+01 0.321E+02 -.169E+02 0.151E-02 0.666E-02 0.559E-02 -.139E+01 -.185E+03 -.109E+03 0.106E+02 0.217E+03 0.126E+03 -.928E+01 -.321E+02 -.169E+02 0.151E-02 -.666E-02 0.559E-02 0.139E+01 -.185E+03 0.109E+03 -.106E+02 0.217E+03 -.126E+03 0.928E+01 -.321E+02 0.169E+02 -.151E-02 -.666E-02 -.559E-02 0.206E+02 -.250E+02 -.211E+03 -.328E+02 0.271E+02 0.249E+03 0.123E+02 -.208E+01 -.385E+02 -.362E-02 0.548E-02 -.533E-02 -.206E+02 -.250E+02 0.211E+03 0.328E+02 0.271E+02 -.249E+03 -.123E+02 -.208E+01 0.385E+02 0.362E-02 0.548E-02 0.533E-02 -.206E+02 0.250E+02 0.211E+03 0.328E+02 -.271E+02 -.249E+03 -.123E+02 0.208E+01 0.385E+02 0.362E-02 -.548E-02 0.533E-02 0.206E+02 0.250E+02 -.211E+03 -.328E+02 -.271E+02 0.249E+03 0.123E+02 0.208E+01 -.385E+02 -.362E-02 -.548E-02 -.533E-02 -.242E+03 -.515E+02 -.126E+02 0.282E+03 0.587E+02 0.167E+02 -.402E+02 -.727E+01 -.412E+01 -.695E-03 0.454E-02 0.381E-02 0.242E+03 -.515E+02 0.126E+02 -.282E+03 0.587E+02 -.167E+02 0.402E+02 -.727E+01 0.412E+01 0.694E-03 0.454E-02 -.381E-02 0.242E+03 0.515E+02 0.126E+02 -.282E+03 -.587E+02 -.167E+02 0.402E+02 0.727E+01 0.412E+01 0.695E-03 -.454E-02 -.381E-02 -.242E+03 0.515E+02 -.126E+02 0.282E+03 -.587E+02 0.167E+02 -.402E+02 0.727E+01 -.412E+01 -.694E-03 -.454E-02 0.381E-02 -.279E+03 0.135E+02 0.509E+01 0.326E+03 -.152E+02 -.422E+01 -.471E+02 0.169E+01 -.930E+00 -.410E-02 0.264E-02 -.209E-02 0.279E+03 0.135E+02 -.509E+01 -.326E+03 -.152E+02 0.422E+01 0.471E+02 0.169E+01 0.930E+00 0.410E-02 0.264E-02 0.209E-02 0.279E+03 -.135E+02 -.509E+01 -.326E+03 0.152E+02 0.422E+01 0.471E+02 -.169E+01 0.930E+00 0.410E-02 -.264E-02 0.209E-02 -.279E+03 -.135E+02 0.509E+01 0.326E+03 0.152E+02 -.422E+01 -.471E+02 -.169E+01 -.930E+00 -.410E-02 -.264E-02 -.209E-02 0.576E+01 0.696E-05 -.111E+03 -.317E+02 -.313E-11 0.858E+02 0.258E+02 0.271E-19 0.256E+02 -.560E-02 0.577E-06 -.221E-01 -.576E+01 -.696E-05 0.111E+03 0.317E+02 0.363E-11 -.858E+02 -.258E+02 -.271E-19 -.256E+02 0.560E-02 -.577E-06 0.221E-01 -.519E+00 0.326E-05 -.111E+03 -.187E+01 -.111E-11 0.781E+02 0.233E+01 0.271E-19 0.327E+02 -.300E-02 0.470E-06 -.209E-02 0.519E+00 -.326E-05 0.111E+03 0.187E+01 -.639E-11 -.781E+02 -.233E+01 -.271E-19 -.327E+02 0.300E-02 -.470E-06 0.209E-02 0.250E+02 0.529E+02 -.890E+01 -.301E+02 -.196E+02 0.719E+00 0.516E+01 -.333E+02 0.821E+01 -.187E-02 -.691E-02 -.730E-02 -.250E+02 0.529E+02 0.890E+01 0.301E+02 -.196E+02 -.719E+00 -.516E+01 -.333E+02 -.821E+01 0.187E-02 -.691E-02 0.730E-02 -.250E+02 -.529E+02 0.890E+01 0.301E+02 0.196E+02 -.719E+00 -.516E+01 0.333E+02 -.821E+01 0.187E-02 0.691E-02 0.730E-02 0.250E+02 -.529E+02 -.890E+01 -.301E+02 0.196E+02 0.719E+00 0.516E+01 0.333E+02 0.821E+01 -.187E-02 0.691E-02 -.730E-02 0.208E+02 -.111E+03 0.157E+03 -.566E+02 0.105E+03 -.174E+03 0.359E+02 0.599E+01 0.174E+02 0.115E-02 0.433E-02 -.228E-02 -.208E+02 -.111E+03 -.157E+03 0.566E+02 0.105E+03 0.174E+03 -.359E+02 0.599E+01 -.174E+02 -.115E-02 0.433E-02 0.228E-02 -.208E+02 0.111E+03 -.157E+03 0.566E+02 -.105E+03 0.174E+03 -.359E+02 -.599E+01 -.174E+02 -.115E-02 -.433E-02 0.228E-02 0.208E+02 0.111E+03 0.157E+03 -.566E+02 -.105E+03 -.174E+03 0.359E+02 -.599E+01 0.174E+02 0.115E-02 -.433E-02 -.228E-02 -.632E+01 0.700E+02 0.108E+03 -.197E+02 -.435E+02 -.120E+03 0.261E+02 -.266E+02 0.123E+02 -.610E-02 0.901E-02 -.512E-02 0.632E+01 0.700E+02 -.108E+03 0.197E+02 -.435E+02 0.120E+03 -.261E+02 -.266E+02 -.123E+02 0.610E-02 0.901E-02 0.512E-02 0.632E+01 -.700E+02 -.108E+03 0.197E+02 0.435E+02 0.120E+03 -.261E+02 0.266E+02 -.123E+02 0.610E-02 -.901E-02 0.512E-02 -.632E+01 -.700E+02 0.108E+03 -.197E+02 0.435E+02 -.120E+03 0.261E+02 0.266E+02 0.123E+02 -.610E-02 -.901E-02 -.512E-02 -.239E+02 0.264E+02 -.262E+02 0.450E+02 -.384E+01 0.387E+02 -.212E+02 -.226E+02 -.125E+02 -.992E-03 0.707E-02 -.602E-02 0.239E+02 0.264E+02 0.262E+02 -.450E+02 -.384E+01 -.387E+02 0.212E+02 -.226E+02 0.125E+02 0.991E-03 0.707E-02 0.602E-02 0.239E+02 -.264E+02 0.262E+02 -.450E+02 0.384E+01 -.387E+02 0.212E+02 0.226E+02 0.125E+02 0.992E-03 -.707E-02 0.602E-02 -.239E+02 -.264E+02 -.262E+02 0.450E+02 0.384E+01 0.387E+02 -.212E+02 0.226E+02 -.125E+02 -.991E-03 -.707E-02 -.602E-02 0.396E+02 -.135E-05 -.534E+02 -.670E+02 0.336E-11 0.299E+02 0.274E+02 0.271E-19 0.236E+02 -.504E-02 0.471E-06 0.102E-01 -.396E+02 0.135E-05 0.534E+02 0.670E+02 -.125E-11 -.299E+02 -.274E+02 -.271E-19 -.236E+02 0.504E-02 -.471E-06 -.102E-01 -.751E+02 0.161E-05 -.911E+01 0.831E+02 -.599E-12 0.807E+01 -.781E+01 0.000E+00 0.122E+01 0.691E-03 0.568E-07 -.134E-02 0.751E+02 -.161E-05 0.911E+01 -.831E+02 0.102E-11 -.807E+01 0.781E+01 0.000E+00 -.122E+01 -.691E-03 -.568E-07 0.134E-02 0.328E+01 0.378E-06 -.970E+02 -.404E+01 -.278E-12 0.105E+03 0.749E+00 0.169E-20 -.826E+01 -.196E-03 0.620E-07 0.224E-03 -.328E+01 -.378E-06 0.970E+02 0.404E+01 0.171E-12 -.105E+03 -.749E+00 -.169E-20 0.826E+01 0.196E-03 -.620E-07 -.224E-03 -.513E+02 0.294E-05 -.396E+02 0.578E+02 0.799E-12 0.426E+02 -.658E+01 0.000E+00 -.295E+01 -.492E-03 0.944E-07 0.146E-03 0.513E+02 -.294E-05 0.396E+02 -.578E+02 -.715E-12 -.426E+02 0.658E+01 0.000E+00 0.295E+01 0.492E-03 -.944E-07 -.146E-03 0.510E+02 0.239E-07 -.876E+02 -.564E+02 0.789E-12 0.941E+02 0.548E+01 0.265E-22 -.639E+01 -.558E-03 0.549E-07 0.480E-03 -.510E+02 -.239E-07 0.876E+02 0.564E+02 -.849E-12 -.941E+02 -.548E+01 -.265E-22 0.639E+01 0.558E-03 -.549E-07 -.480E-03 -.356E+02 0.287E+02 -.478E+02 0.399E+02 -.307E+02 0.529E+02 -.438E+01 0.203E+01 -.503E+01 0.272E-03 -.335E-03 0.296E-04 0.356E+02 0.287E+02 0.478E+02 -.399E+02 -.307E+02 -.529E+02 0.438E+01 0.203E+01 0.503E+01 -.272E-03 -.335E-03 -.296E-04 0.356E+02 -.287E+02 0.478E+02 -.399E+02 0.307E+02 -.529E+02 0.438E+01 -.203E+01 0.503E+01 -.272E-03 0.335E-03 -.296E-04 -.356E+02 -.287E+02 -.478E+02 0.399E+02 0.307E+02 0.529E+02 -.438E+01 -.203E+01 -.503E+01 0.272E-03 0.335E-03 0.296E-04 0.405E+02 0.655E+02 0.203E+02 -.447E+02 -.716E+02 -.225E+02 0.419E+01 0.611E+01 0.224E+01 0.695E-03 0.777E-03 0.173E-03 -.405E+02 0.655E+02 -.203E+02 0.447E+02 -.716E+02 0.225E+02 -.419E+01 0.611E+01 -.224E+01 -.695E-03 0.777E-03 -.173E-03 -.405E+02 -.655E+02 -.203E+02 0.447E+02 0.716E+02 0.225E+02 -.419E+01 -.611E+01 -.224E+01 -.695E-03 -.777E-03 -.173E-03 0.405E+02 -.655E+02 0.203E+02 -.447E+02 0.716E+02 -.225E+02 0.419E+01 -.611E+01 0.224E+01 0.695E-03 -.777E-03 0.173E-03 -.625E+02 -.181E+02 0.478E+02 0.695E+02 0.177E+02 -.515E+02 -.696E+01 0.466E+00 0.366E+01 -.987E-03 0.445E-03 0.105E-03 0.625E+02 -.181E+02 -.478E+02 -.695E+02 0.177E+02 0.515E+02 0.696E+01 0.466E+00 -.366E+01 0.987E-03 0.445E-03 -.105E-03 0.625E+02 0.181E+02 -.478E+02 -.695E+02 -.177E+02 0.515E+02 0.696E+01 -.466E+00 -.366E+01 0.987E-03 -.445E-03 -.105E-03 -.625E+02 0.181E+02 0.478E+02 0.695E+02 -.177E+02 -.515E+02 -.696E+01 -.466E+00 0.366E+01 -.987E-03 -.445E-03 0.105E-03 -.202E+02 -.456E+02 -.223E+02 0.216E+02 0.490E+02 0.290E+02 -.146E+01 -.347E+01 -.675E+01 -.115E-03 0.207E-03 -.569E-03 0.202E+02 -.456E+02 0.223E+02 -.216E+02 0.490E+02 -.290E+02 0.146E+01 -.347E+01 0.675E+01 0.115E-03 0.208E-03 0.569E-03 0.202E+02 0.456E+02 0.223E+02 -.216E+02 -.490E+02 -.290E+02 0.146E+01 0.347E+01 0.675E+01 0.115E-03 -.207E-03 0.569E-03 -.202E+02 0.456E+02 -.223E+02 0.216E+02 -.490E+02 0.290E+02 -.146E+01 0.347E+01 -.675E+01 -.115E-03 -.208E-03 -.569E-03 -.630E+02 0.357E+02 0.483E+02 0.696E+02 -.381E+02 -.528E+02 -.658E+01 0.233E+01 0.437E+01 0.366E-03 0.846E-03 -.292E-03 0.630E+02 0.357E+02 -.483E+02 -.696E+02 -.381E+02 0.528E+02 0.658E+01 0.233E+01 -.437E+01 -.366E-03 0.846E-03 0.292E-03 0.630E+02 -.357E+02 -.483E+02 -.696E+02 0.381E+02 0.528E+02 0.658E+01 -.233E+01 -.437E+01 -.366E-03 -.846E-03 0.292E-03 -.630E+02 -.357E+02 0.483E+02 0.696E+02 0.381E+02 -.528E+02 -.658E+01 -.233E+01 0.437E+01 0.366E-03 -.846E-03 -.292E-03 -.122E+01 0.558E+02 -.278E+02 0.403E+00 -.610E+02 0.340E+02 0.892E+00 0.522E+01 -.627E+01 0.104E-03 0.529E-03 0.775E-03 0.122E+01 0.558E+02 0.278E+02 -.403E+00 -.610E+02 -.340E+02 -.892E+00 0.522E+01 0.627E+01 -.104E-03 0.529E-03 -.775E-03 0.122E+01 -.558E+02 0.278E+02 -.403E+00 0.610E+02 -.340E+02 -.892E+00 -.522E+01 0.627E+01 -.104E-03 -.529E-03 -.775E-03 -.122E+01 -.558E+02 -.278E+02 0.403E+00 0.610E+02 0.340E+02 0.892E+00 -.522E+01 -.627E+01 0.104E-03 -.529E-03 0.775E-03 -.577E+01 0.793E+02 -.195E+01 0.664E+01 -.871E+02 0.122E+01 -.880E+00 0.771E+01 0.697E+00 0.217E-03 0.398E-03 -.308E-03 0.577E+01 0.793E+02 0.195E+01 -.664E+01 -.871E+02 -.122E+01 0.880E+00 0.771E+01 -.697E+00 -.217E-03 0.398E-03 0.308E-03 0.577E+01 -.793E+02 0.195E+01 -.664E+01 0.871E+02 -.122E+01 0.880E+00 -.771E+01 -.697E+00 -.217E-03 -.398E-03 0.308E-03 -.577E+01 -.793E+02 -.195E+01 0.664E+01 0.871E+02 0.122E+01 -.880E+00 -.771E+01 0.697E+00 0.217E-03 -.398E-03 -.308E-03 0.452E+02 -.106E+02 0.198E+02 -.521E+02 0.123E+02 -.234E+02 0.683E+01 -.167E+01 0.363E+01 0.100E-04 0.705E-03 -.204E-03 -.452E+02 -.106E+02 -.198E+02 0.521E+02 0.123E+02 0.234E+02 -.683E+01 -.167E+01 -.363E+01 -.102E-04 0.705E-03 0.203E-03 -.452E+02 0.106E+02 -.198E+02 0.521E+02 -.123E+02 0.234E+02 -.683E+01 0.167E+01 -.363E+01 -.100E-04 -.705E-03 0.204E-03 0.452E+02 0.106E+02 0.198E+02 -.521E+02 -.123E+02 -.234E+02 0.683E+01 0.167E+01 0.363E+01 0.102E-04 -.705E-03 -.203E-03 -.582E+02 -.393E-05 0.125E+02 0.653E+02 0.458E-12 -.147E+02 -.709E+01 0.000E+00 0.219E+01 -.117E-02 0.747E-07 0.806E-03 0.582E+02 0.393E-05 -.125E+02 -.653E+02 -.180E-14 0.147E+02 0.709E+01 0.000E+00 -.219E+01 0.117E-02 -.747E-07 -.806E-03 0.155E+02 -.618E-07 -.796E+02 -.160E+02 0.926E-12 0.877E+02 0.553E+00 0.000E+00 -.810E+01 -.662E-03 0.607E-07 -.805E-03 -.155E+02 0.618E-07 0.796E+02 0.160E+02 0.259E-12 -.877E+02 -.553E+00 0.000E+00 0.810E+01 0.662E-03 -.607E-07 0.805E-03 ----------------------------------------------------------------------------------------------- -.871E-10 -.808E-10 0.382E-11 -.782E-13 0.431E-12 -.469E-12 0.189E-14 0.622E-14 -.302E-13 0.289E-11 -.502E-11 0.103E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35857 0.00000 3.87695 -0.013297 0.000000 0.042189 5.46886 0.00000 5.42015 0.013297 0.000000 -0.042189 2.89359 0.00000 8.65308 -0.014702 0.000000 0.019248 15.93384 0.00000 0.64402 0.014702 0.000000 -0.019248 22.80420 4.93643 7.78570 0.040269 -0.000856 -0.024006 15.74990 4.93643 1.32673 -0.040269 -0.000856 0.024006 5.88657 3.05341 1.41906 -0.040269 0.000856 0.024006 12.94086 3.05341 7.87803 0.040269 0.000856 -0.024006 9.41371 0.00000 4.64855 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.48204 3.99492 4.69472 0.000000 0.000000 0.000000 14.34538 3.99492 4.60238 0.000000 0.000000 0.000000 19.51244 3.99363 2.18318 0.008263 0.010977 0.041830 19.04166 3.99363 6.92924 -0.008263 0.010977 -0.041830 9.17832 3.99622 7.02158 -0.008263 -0.010977 -0.041830 9.64910 3.99622 2.27552 0.008263 -0.010977 0.041830 21.17988 5.26981 4.70395 -0.010512 0.066161 -0.009355 17.37422 5.26981 4.40848 0.010512 0.066161 0.009355 7.51088 2.72003 4.50081 0.010512 -0.066161 0.009355 11.31655 2.72003 4.79628 -0.010512 -0.066161 -0.009355 16.92059 2.71418 9.18560 -0.012126 -0.114753 -0.040946 21.63352 2.71418 -0.07317 0.012126 -0.114753 0.040946 11.77018 5.27566 0.01916 0.012126 0.114753 0.040946 7.05725 5.27566 9.27793 -0.012126 0.114753 -0.040946 3.89134 0.00000 2.44772 0.016905 0.000000 -0.013167 14.93609 0.00000 6.84938 -0.016905 0.000000 0.013167 2.12508 0.00000 5.51649 -0.010955 0.000000 0.036689 16.70235 0.00000 3.78061 0.010955 0.000000 -0.036689 23.23748 6.19841 1.09619 -0.012795 0.013130 0.006676 15.31663 6.19841 8.01624 0.012795 0.013130 -0.006676 5.45329 1.79143 8.10857 0.012795 -0.013130 -0.006676 13.37414 1.79143 1.18853 -0.012795 -0.013130 0.006676 20.26654 3.81751 8.53311 0.004657 -0.010727 0.023296 18.28756 3.81751 0.57931 -0.004657 -0.010727 -0.023296 8.42422 4.17233 0.67165 -0.004657 0.010727 -0.023296 10.40320 4.17233 8.62545 0.004657 0.010727 0.023296 20.77481 4.16005 3.82264 0.087887 0.032504 -0.002374 17.77929 4.16005 5.28979 -0.087887 0.032504 0.002374 7.91595 3.82979 5.38212 -0.087887 -0.032504 0.002374 10.91148 3.82979 3.91498 0.087887 -0.032504 -0.002374 20.60261 5.08757 6.05078 0.009176 -0.009907 0.001521 17.95150 5.08757 3.06165 -0.009176 -0.009907 -0.001521 8.08816 2.90227 3.15399 -0.009176 0.009907 -0.001521 10.73927 2.90227 6.14311 0.009176 0.009907 0.001521 20.73001 6.57797 4.10916 -0.021383 -0.005898 -0.005777 17.82409 6.57797 5.00326 0.021383 -0.005898 0.005777 7.96075 1.41188 5.09560 0.021383 0.005898 0.005777 10.86667 1.41188 4.20150 -0.021383 0.005898 -0.005777 20.21746 1.40162 8.86991 0.052287 0.129601 0.015679 18.33665 1.40162 0.24251 -0.052287 0.129601 -0.015679 8.47331 6.58823 0.33485 -0.052287 -0.129601 -0.015679 10.35412 6.58823 8.96225 0.052287 -0.129601 0.015679 21.10236 2.92530 1.30944 0.049423 0.028292 -0.087223 17.45175 2.92530 7.80299 -0.049423 0.028292 0.087223 7.58841 5.06454 7.89533 -0.049423 -0.028292 0.087223 11.23902 5.06454 1.40177 0.049423 -0.028292 -0.087223 22.66753 5.36317 4.80852 -0.057537 -0.074381 -0.007823 15.88658 5.36317 4.30391 0.057537 -0.074381 0.007823 6.02324 2.62667 4.39624 0.057537 0.074381 0.007823 12.80419 2.62667 4.90085 -0.057537 0.074381 -0.007823 3.37681 2.66081 0.12413 -0.024330 0.003322 -0.025835 15.45062 2.66081 9.17296 0.024330 0.003322 0.025835 25.31396 5.32903 9.08063 0.024330 -0.003322 0.025835 13.24015 5.32903 0.03180 -0.024330 -0.003322 -0.025835 0.79688 0.00000 2.04531 -0.139930 0.000000 -0.081883 18.03054 0.00000 7.25179 0.139930 0.000000 0.081883 9.96269 0.00000 6.59556 -0.062726 0.000000 -0.010711 8.86474 0.00000 2.70153 0.062726 0.000000 0.010711 3.55884 2.74354 6.07295 -0.017671 -0.044485 -0.010696 15.26859 2.74354 3.22415 0.017671 -0.044485 0.010696 25.13193 5.24630 3.13181 0.017671 0.044485 0.010696 13.42218 5.24630 5.98061 -0.017671 0.044485 -0.010696 20.24038 5.80450 1.50203 0.048254 0.079258 0.017668 18.31372 5.80450 7.61040 -0.048254 0.079258 -0.017668 8.45038 2.18534 7.70273 -0.048254 -0.079258 -0.017668 10.37705 2.18534 1.59436 0.048254 -0.079258 0.017668 19.54384 2.15382 6.11144 0.048502 -0.080333 0.048559 19.01026 2.15382 3.00098 -0.048502 -0.080333 -0.048559 9.14692 5.83602 3.09332 -0.048502 0.080333 -0.048559 9.68050 5.83602 6.20378 0.048502 0.080333 0.048559 3.58833 2.97646 3.17075 -0.058465 0.070107 -0.026262 15.23910 2.97646 6.12635 0.058465 0.070107 0.026262 25.10244 5.01339 6.03401 0.058465 -0.070107 0.026262 13.45167 5.01339 3.07842 -0.058465 -0.070107 -0.026262 12.17815 0.00000 7.93931 0.007989 0.000000 0.049279 6.64928 0.00000 1.35779 -0.007989 0.000000 -0.049279 1.77349 0.00000 1.90705 0.134951 0.000000 0.112657 17.05393 0.00000 7.39005 -0.134951 0.000000 -0.112657 0.71385 0.00000 3.01941 -0.021777 0.000000 -0.022067 18.11358 0.00000 6.27769 0.021777 0.000000 0.022067 10.87045 0.00000 7.02163 -0.120860 0.000000 0.015944 7.95698 0.00000 2.27546 0.120860 0.000000 -0.015944 9.33474 0.00000 7.33771 0.102934 0.000000 0.051289 9.49269 0.00000 1.95939 -0.102934 0.000000 -0.051289 4.18617 2.42477 6.79378 -0.002917 0.002499 0.015249 14.64126 2.42477 2.50331 0.002917 0.002499 -0.015249 24.50460 5.56508 2.41098 0.002917 -0.002499 -0.015249 14.04951 5.56508 6.70145 -0.002917 -0.002499 0.015249 3.03729 1.94913 5.79721 -0.003585 0.045460 -0.011923 15.79014 1.94913 3.49988 0.003585 0.045460 0.011923 25.65348 6.04071 3.40755 0.003585 -0.045460 0.011923 12.90062 6.04071 5.70488 -0.003585 -0.045460 -0.011923 21.12353 5.74836 1.06353 -0.008148 -0.007195 -0.021139 17.43058 5.74836 8.04890 0.008148 -0.007195 0.021139 7.56724 2.24148 8.14123 0.008148 0.007195 0.021139 11.26019 2.24148 1.15587 -0.008148 0.007195 -0.021139 20.44872 6.24583 2.36564 -0.048804 -0.025010 -0.073589 18.10539 6.24583 6.74679 0.048804 -0.025010 0.073589 8.24205 1.74401 6.83912 0.048804 0.025010 0.073589 10.58538 1.74401 2.45797 -0.048804 0.025010 -0.073589 20.33467 1.86758 5.61191 -0.021407 0.056618 -0.048416 18.21944 1.86758 3.50051 0.021407 0.056618 0.048416 8.35610 6.12226 3.59285 0.021407 -0.056618 0.048416 10.47133 6.12226 5.70425 -0.021407 -0.056618 -0.048416 19.45928 1.51865 6.85321 0.068546 0.087146 0.033018 19.09482 1.51865 2.25922 -0.068546 0.087146 -0.033018 9.23149 6.47119 2.35155 -0.068546 -0.087146 -0.033018 9.59594 6.47119 6.94555 0.068546 -0.087146 0.033018 3.69157 1.99884 3.07738 0.018747 -0.066935 -0.021030 15.13585 1.99884 6.21971 -0.018747 -0.066935 0.021030 24.99919 5.99100 6.12738 -0.018747 0.066935 0.021030 13.55491 5.99100 2.98505 0.018747 0.066935 -0.021030 22.46001 3.17114 2.52965 0.004562 0.016929 -0.009008 16.09410 3.17114 6.58277 -0.004562 0.016929 0.009008 6.23076 4.81870 6.67511 -0.004562 -0.016929 0.009008 12.59667 4.81870 2.62199 0.004562 -0.016929 -0.009008 13.13520 0.00000 7.67267 -0.005445 0.000000 -0.061640 5.69223 0.00000 1.62443 0.005445 0.000000 0.061640 12.13543 0.00000 8.91978 -0.024730 0.000000 -0.005057 6.69200 0.00000 0.37731 0.024730 0.000000 0.005057 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7026569726 eV energy without entropy= -688.7026569726 energy(sigma->0) = -688.70265697 d Force = 0.1171419E-01[ 0.948E-02, 0.139E-01] d Energy = 0.1163325E-01 0.809E-04 d Force = 0.3853095E+01[ 0.395E+01, 0.375E+01] d Ewald = 0.2339560E+01 0.151E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3482295E-01 (-0.2344649E+01) number of electron 559.9999995 magnetization augmentation part 35.1135562 magnetization free energy = -0.676059948400E+03 energy without entropy= -0.676059948400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.4483455E-01 (-0.5059912E-01) number of electron 559.9999995 magnetization augmentation part 35.1068993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9447 0.9447 free energy = -0.676104782954E+03 energy without entropy= -0.676104782954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2590391E-02 (-0.8743624E-03) number of electron 559.9999995 magnetization augmentation part 35.0986516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5504 1.0320 2.0688 free energy = -0.676102192563E+03 energy without entropy= -0.676102192563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2449777E-03 (-0.7352416E-03) number of electron 559.9999995 magnetization augmentation part 35.0952753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4417 2.3081 1.0085 1.0085 free energy = -0.676101947586E+03 energy without entropy= -0.676101947586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3224015E-04 (-0.1273880E-03) number of electron 559.9999995 magnetization augmentation part 35.0977472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 2.4704 1.0990 1.0990 0.8211 free energy = -0.676101979826E+03 energy without entropy= -0.676101979826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3219946E-05 (-0.2067212E-04) number of electron 559.9999995 magnetization augmentation part 35.0984614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 2.4351 0.9779 0.9779 1.1378 1.1378 free energy = -0.676101983046E+03 energy without entropy= -0.676101983046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.1018569E-04 (-0.2271412E-05) number of electron 559.9999995 magnetization augmentation part 35.0988132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 2.5778 1.4449 1.4449 0.8528 1.0083 1.0083 free energy = -0.676101972860E+03 energy without entropy= -0.676101972860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2119668E-05 (-0.1129748E-05) number of electron 559.9999995 magnetization augmentation part 35.0988132 magnetization free energy = -0.676101970741E+03 energy without entropy= -0.676101970741E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3715 2 -35.3715 3 -35.0638 4 -35.0638 5 -34.8565 6 -34.8565 7 -34.8565 8 -34.8565 9 -38.8360 10 -39.2382 11 -38.8485 12 -38.8485 13 -38.8233 14 -38.8233 15 -38.8233 16 -38.8233 17 -94.9860 18 -94.9860 19 -94.9860 20 -94.9860 21 -94.7376 22 -94.7376 23 -94.7376 24 -94.7376 25 -93.7608 26 -93.7608 27 -93.4712 28 -93.4712 29 -93.1412 30 -93.1412 31 -93.1412 32 -93.1412 33 -74.3074 34 -74.3074 35 -74.3074 36 -74.3074 37 -74.4516 38 -74.4516 39 -74.4516 40 -74.4516 41 -74.4823 42 -74.4823 43 -74.4823 44 -74.4823 45 -74.6772 46 -74.6772 47 -74.6772 48 -74.6772 49 -74.4728 50 -74.4728 51 -74.4728 52 -74.4728 53 -74.3796 54 -74.3796 55 -74.3796 56 -74.3796 57 -74.5801 58 -74.5801 59 -74.5801 60 -74.5801 61 -74.0648 62 -74.0648 63 -74.0648 64 -74.0648 65 -75.3368 66 -75.3368 67 -74.6260 68 -74.6260 69 -75.0111 70 -75.0111 71 -75.0111 72 -75.0111 73 -74.6914 74 -74.6914 75 -74.6914 76 -74.6914 77 -75.1050 78 -75.1050 79 -75.1050 80 -75.1050 81 -74.9555 82 -74.9555 83 -74.9555 84 -74.9555 85 -74.8679 86 -74.8679 87 -38.7093 88 -38.7093 89 -39.0973 90 -39.0973 91 -37.7571 92 -37.7571 93 -38.6898 94 -38.6898 95 -38.1099 96 -38.1100 97 -38.1099 98 -38.1100 99 -38.5653 100 -38.5653 101 -38.5653 102 -38.5653 103 -38.1432 104 -38.1433 105 -38.1432 106 -38.1433 107 -38.2519 108 -38.2519 109 -38.2519 110 -38.2519 111 -38.7443 112 -38.7443 113 -38.7443 114 -38.7443 115 -38.7160 116 -38.7160 117 -38.7160 118 -38.7160 119 -38.4608 120 -38.4608 121 -38.4608 122 -38.4608 123 -38.2536 124 -38.2536 125 -38.2536 126 -38.2536 127 -38.3490 128 -38.3490 129 -38.5166 130 -38.5166 E-fermi : -0.0946 XC(G=0): -8.6480 alpha+bet : -7.8863 Fermi energy: -0.0946493455 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0939 2.00000 2 -28.0939 2.00000 3 -27.8000 2.00000 4 -27.8000 2.00000 5 -27.5913 2.00000 6 -27.5912 2.00000 7 -27.5843 2.00000 8 -27.5842 2.00000 9 -23.4050 2.00000 10 -23.3950 2.00000 11 -23.3413 2.00000 12 -23.3378 2.00000 13 -23.1479 2.00000 14 -23.1398 2.00000 15 -23.0794 2.00000 16 -23.0731 2.00000 17 -20.0991 2.00000 18 -20.0734 2.00000 19 -19.8357 2.00000 20 -19.7952 2.00000 21 -19.7776 2.00000 22 -19.7659 2.00000 23 -19.7371 2.00000 24 -19.7194 2.00000 25 -19.7145 2.00000 26 -19.6925 2.00000 27 -19.6490 2.00000 28 -19.6478 2.00000 29 -19.6188 2.00000 30 -19.6168 2.00000 31 -19.5415 2.00000 32 -19.5414 2.00000 33 -19.5252 2.00000 34 -19.5129 2.00000 35 -19.5049 2.00000 36 -19.4866 2.00000 37 -19.2770 2.00000 38 -19.2398 2.00000 39 -19.1939 2.00000 40 -19.1934 2.00000 41 -19.1612 2.00000 42 -19.1492 2.00000 43 -19.1280 2.00000 44 -19.1273 2.00000 45 -19.1255 2.00000 46 -19.1228 2.00000 47 -19.0585 2.00000 48 -19.0395 2.00000 49 -19.0365 2.00000 50 -19.0110 2.00000 51 -18.9982 2.00000 52 -18.9524 2.00000 53 -18.9312 2.00000 54 -18.9278 2.00000 55 -18.9250 2.00000 56 -18.8872 2.00000 57 -18.8835 2.00000 58 -18.8783 2.00000 59 -18.8717 2.00000 60 -18.8485 2.00000 61 -18.8091 2.00000 62 -18.7857 2.00000 63 -13.4349 2.00000 64 -13.4331 2.00000 65 -13.0324 2.00000 66 -13.0316 2.00000 67 -12.9065 2.00000 68 -12.9039 2.00000 69 -12.7771 2.00000 70 -12.7739 2.00000 71 -11.6154 2.00000 72 -11.6153 2.00000 73 -11.5926 2.00000 74 -11.5907 2.00000 75 -11.5658 2.00000 76 -11.5656 2.00000 77 -11.3387 2.00000 78 -11.3383 2.00000 79 -11.3001 2.00000 80 -11.2965 2.00000 81 -11.2869 2.00000 82 -11.2856 2.00000 83 -11.1788 2.00000 84 -11.1708 2.00000 85 -11.1404 2.00000 86 -11.1333 2.00000 87 -11.1089 2.00000 88 -11.1059 2.00000 89 -11.0876 2.00000 90 -11.0845 2.00000 91 -11.0839 2.00000 92 -11.0821 2.00000 93 -11.0678 2.00000 94 -11.0675 2.00000 95 -9.4865 2.00000 96 -9.3066 2.00000 97 -9.2834 2.00000 98 -9.1591 2.00000 99 -9.0968 2.00000 100 -8.8734 2.00000 101 -8.8637 2.00000 102 -8.7010 2.00000 103 -8.0758 2.00000 104 -8.0022 2.00000 105 -7.7111 2.00000 106 -7.7074 2.00000 107 -7.6781 2.00000 108 -7.6761 2.00000 109 -7.6022 2.00000 110 -7.5906 2.00000 111 -7.5285 2.00000 112 -7.5157 2.00000 113 -7.4715 2.00000 114 -7.4560 2.00000 115 -7.4328 2.00000 116 -7.4182 2.00000 117 -7.4168 2.00000 118 -7.3632 2.00000 119 -7.3246 2.00000 120 -7.3230 2.00000 121 -7.2528 2.00000 122 -7.2147 2.00000 123 -7.1651 2.00000 124 -7.0571 2.00000 125 -7.0007 2.00000 126 -6.9990 2.00000 127 -6.9617 2.00000 128 -6.8962 2.00000 129 -6.7988 2.00000 130 -6.7534 2.00000 131 -6.6330 2.00000 132 -6.6207 2.00000 133 -6.6078 2.00000 134 -6.5991 2.00000 135 -6.5486 2.00000 136 -6.4895 2.00000 137 -6.4195 2.00000 138 -6.3985 2.00000 139 -6.3462 2.00000 140 -6.2541 2.00000 141 -6.2453 2.00000 142 -6.2066 2.00000 143 -6.1088 2.00000 144 -6.0976 2.00000 145 -5.9824 2.00000 146 -5.9652 2.00000 147 -5.7680 2.00000 148 -5.7207 2.00000 149 -5.3445 2.00000 150 -5.3125 2.00000 151 -5.1303 2.00000 152 -5.1250 2.00000 153 -5.0674 2.00000 154 -5.0410 2.00000 155 -4.9544 2.00000 156 -4.8642 2.00000 157 -4.8507 2.00000 158 -4.6892 2.00000 159 -4.6768 2.00000 160 -4.6116 2.00000 161 -4.5440 2.00000 162 -4.4521 2.00000 163 -4.4211 2.00000 164 -4.4049 2.00000 165 -4.3405 2.00000 166 -4.3233 2.00000 167 -4.1385 2.00000 168 -4.1264 2.00000 169 -3.7844 2.00000 170 -3.7149 2.00000 171 -3.6820 2.00000 172 -3.6273 2.00000 173 -3.5596 2.00000 174 -3.5359 2.00000 175 -3.5300 2.00000 176 -3.4868 2.00000 177 -3.4778 2.00000 178 -3.4692 2.00000 179 -3.4176 2.00000 180 -3.3735 2.00000 181 -3.3551 2.00000 182 -3.3267 2.00000 183 -3.2872 2.00000 184 -3.2326 2.00000 185 -3.2184 2.00000 186 -3.2097 2.00000 187 -3.1925 2.00000 188 -3.1566 2.00000 189 -3.1186 2.00000 190 -3.0946 2.00000 191 -3.0248 2.00000 192 -3.0223 2.00000 193 -2.9638 2.00000 194 -2.9540 2.00000 195 -2.9338 2.00000 196 -2.8692 2.00000 197 -2.8429 2.00000 198 -2.8383 2.00000 199 -2.8125 2.00000 200 -2.7796 2.00000 201 -2.7575 2.00000 202 -2.6785 2.00000 203 -2.6223 2.00000 204 -2.6045 2.00000 205 -2.6026 2.00000 206 -2.5884 2.00000 207 -2.5421 2.00000 208 -2.5189 2.00000 209 -2.4303 2.00000 210 -2.3874 2.00000 211 -2.3528 2.00000 212 -2.2972 2.00000 213 -2.2901 2.00000 214 -2.2331 2.00000 215 -2.1516 2.00000 216 -2.1376 2.00000 217 -2.1099 2.00000 218 -2.0789 2.00000 219 -1.9841 2.00000 220 -1.9418 2.00000 221 -1.9318 2.00000 222 -1.9042 2.00000 223 -1.8846 2.00000 224 -1.7909 2.00000 225 -1.7841 2.00000 226 -1.7589 2.00000 227 -1.7350 2.00000 228 -1.7262 2.00000 229 -1.7137 2.00000 230 -1.6341 2.00000 231 -1.6211 2.00000 232 -1.5467 2.00000 233 -1.5253 2.00000 234 -1.4971 2.00000 235 -1.4889 2.00000 236 -1.4378 2.00000 237 -1.3426 2.00000 238 -1.3247 2.00000 239 -1.3226 2.00000 240 -1.2858 2.00000 241 -1.2343 2.00000 242 -1.2319 2.00000 243 -1.2247 2.00000 244 -1.2096 2.00000 245 -1.2014 2.00000 246 -1.1491 2.00000 247 -1.1378 2.00000 248 -1.1374 2.00000 249 -1.1239 2.00000 250 -1.0947 2.00000 251 -1.0754 2.00000 252 -1.0177 2.00000 253 -1.0022 2.00000 254 -0.9952 2.00000 255 -0.9943 2.00000 256 -0.9722 2.00000 257 -0.9426 2.00000 258 -0.9419 2.00000 259 -0.9131 2.00000 260 -0.8863 2.00000 261 -0.8772 2.00000 262 -0.8733 2.00000 263 -0.8677 2.00000 264 -0.8476 2.00000 265 -0.8411 2.00000 266 -0.8228 2.00000 267 -0.8084 2.00000 268 -0.7815 2.00000 269 -0.7641 2.00000 270 -0.7640 2.00000 271 -0.7336 2.00000 272 -0.7107 2.00000 273 -0.6896 2.00000 274 -0.6852 2.00000 275 -0.6065 2.00000 276 -0.5894 2.00000 277 -0.5761 2.00000 278 -0.5619 2.00000 279 -0.4146 2.00000 280 -0.3948 2.00000 281 4.6218 0.00000 282 5.7665 0.00000 283 5.9270 0.00000 284 6.3583 0.00000 285 6.4449 0.00000 286 6.5451 0.00000 287 6.5837 0.00000 288 6.6703 0.00000 289 6.7780 0.00000 290 6.8062 0.00000 291 7.0131 0.00000 292 7.0671 0.00000 293 7.0772 0.00000 294 7.1555 0.00000 295 7.2455 0.00000 296 7.2577 0.00000 297 7.3151 0.00000 298 7.4082 0.00000 299 7.4299 0.00000 300 7.5705 0.00000 301 7.6544 0.00000 302 7.6553 0.00000 303 7.6842 0.00000 304 7.7205 0.00000 305 7.8078 0.00000 306 7.8171 0.00000 307 7.8198 0.00000 308 7.8452 0.00000 309 7.8704 0.00000 310 7.9572 0.00000 311 7.9830 0.00000 312 7.9843 0.00000 313 8.0363 0.00000 314 8.0723 0.00000 315 8.1266 0.00000 316 8.1305 0.00000 317 8.1700 0.00000 318 8.1834 0.00000 319 8.2274 0.00000 320 8.2282 0.00000 321 8.2330 0.00000 322 8.2371 0.00000 323 8.2874 0.00000 324 8.3225 0.00000 325 8.4094 0.00000 326 8.4354 0.00000 327 8.5105 0.00000 328 8.5150 0.00000 329 8.5295 0.00000 330 8.6023 0.00000 331 8.6434 0.00000 332 8.6509 0.00000 333 8.6636 0.00000 334 8.6653 0.00000 335 8.6920 0.00000 336 8.7420 0.00000 337 8.7674 0.00000 338 8.7767 0.00000 339 8.7921 0.00000 340 8.8210 0.00000 341 8.8389 0.00000 342 8.8646 0.00000 343 8.8839 0.00000 344 9.0067 0.00000 345 9.0174 0.00000 346 9.0328 0.00000 347 9.0356 0.00000 348 9.0364 0.00000 349 9.0795 0.00000 350 9.1491 0.00000 351 9.1594 0.00000 352 9.2431 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0939 2.00000 2 -28.0939 2.00000 3 -27.8000 2.00000 4 -27.8000 2.00000 5 -27.5913 2.00000 6 -27.5913 2.00000 7 -27.5843 2.00000 8 -27.5843 2.00000 9 -23.4042 2.00000 10 -23.3959 2.00000 11 -23.3422 2.00000 12 -23.3369 2.00000 13 -23.1484 2.00000 14 -23.1393 2.00000 15 -23.0788 2.00000 16 -23.0736 2.00000 17 -20.0990 2.00000 18 -20.0734 2.00000 19 -19.8359 2.00000 20 -19.7964 2.00000 21 -19.7727 2.00000 22 -19.7698 2.00000 23 -19.7371 2.00000 24 -19.7169 2.00000 25 -19.7072 2.00000 26 -19.7013 2.00000 27 -19.6493 2.00000 28 -19.6484 2.00000 29 -19.6187 2.00000 30 -19.6179 2.00000 31 -19.5425 2.00000 32 -19.5406 2.00000 33 -19.5221 2.00000 34 -19.5143 2.00000 35 -19.5046 2.00000 36 -19.4868 2.00000 37 -19.2730 2.00000 38 -19.2440 2.00000 39 -19.1988 2.00000 40 -19.1874 2.00000 41 -19.1635 2.00000 42 -19.1512 2.00000 43 -19.1319 2.00000 44 -19.1259 2.00000 45 -19.1235 2.00000 46 -19.1213 2.00000 47 -19.0550 2.00000 48 -19.0433 2.00000 49 -19.0273 2.00000 50 -19.0103 2.00000 51 -19.0047 2.00000 52 -18.9537 2.00000 53 -18.9296 2.00000 54 -18.9294 2.00000 55 -18.9250 2.00000 56 -18.8868 2.00000 57 -18.8823 2.00000 58 -18.8793 2.00000 59 -18.8706 2.00000 60 -18.8488 2.00000 61 -18.8094 2.00000 62 -18.7857 2.00000 63 -13.4341 2.00000 64 -13.4339 2.00000 65 -13.0323 2.00000 66 -13.0316 2.00000 67 -12.9055 2.00000 68 -12.9050 2.00000 69 -12.7756 2.00000 70 -12.7752 2.00000 71 -11.6156 2.00000 72 -11.6152 2.00000 73 -11.5921 2.00000 74 -11.5913 2.00000 75 -11.5657 2.00000 76 -11.5656 2.00000 77 -11.3385 2.00000 78 -11.3385 2.00000 79 -11.2991 2.00000 80 -11.2981 2.00000 81 -11.2866 2.00000 82 -11.2859 2.00000 83 -11.1751 2.00000 84 -11.1749 2.00000 85 -11.1366 2.00000 86 -11.1365 2.00000 87 -11.1074 2.00000 88 -11.1073 2.00000 89 -11.0867 2.00000 90 -11.0862 2.00000 91 -11.0828 2.00000 92 -11.0826 2.00000 93 -11.0677 2.00000 94 -11.0677 2.00000 95 -9.4662 2.00000 96 -9.3631 2.00000 97 -9.2627 2.00000 98 -9.1442 2.00000 99 -9.0658 2.00000 100 -8.9317 2.00000 101 -8.8326 2.00000 102 -8.7075 2.00000 103 -8.0747 2.00000 104 -8.0031 2.00000 105 -7.7296 2.00000 106 -7.6982 2.00000 107 -7.6707 2.00000 108 -7.6704 2.00000 109 -7.6025 2.00000 110 -7.5994 2.00000 111 -7.5205 2.00000 112 -7.5048 2.00000 113 -7.4655 2.00000 114 -7.4578 2.00000 115 -7.4282 2.00000 116 -7.4161 2.00000 117 -7.3846 2.00000 118 -7.3811 2.00000 119 -7.3389 2.00000 120 -7.3295 2.00000 121 -7.2352 2.00000 122 -7.1864 2.00000 123 -7.1592 2.00000 124 -7.0960 2.00000 125 -7.0727 2.00000 126 -7.0039 2.00000 127 -6.9549 2.00000 128 -6.9255 2.00000 129 -6.7211 2.00000 130 -6.7129 2.00000 131 -6.7065 2.00000 132 -6.6315 2.00000 133 -6.5915 2.00000 134 -6.5510 2.00000 135 -6.5347 2.00000 136 -6.4903 2.00000 137 -6.4528 2.00000 138 -6.4189 2.00000 139 -6.3270 2.00000 140 -6.2753 2.00000 141 -6.2325 2.00000 142 -6.2092 2.00000 143 -6.1028 2.00000 144 -6.0997 2.00000 145 -5.9887 2.00000 146 -5.9565 2.00000 147 -5.7596 2.00000 148 -5.7298 2.00000 149 -5.3341 2.00000 150 -5.3218 2.00000 151 -5.1410 2.00000 152 -5.1161 2.00000 153 -5.0841 2.00000 154 -5.0402 2.00000 155 -4.9121 2.00000 156 -4.8985 2.00000 157 -4.7887 2.00000 158 -4.7527 2.00000 159 -4.6623 2.00000 160 -4.6260 2.00000 161 -4.4913 2.00000 162 -4.4624 2.00000 163 -4.4345 2.00000 164 -4.4152 2.00000 165 -4.3366 2.00000 166 -4.3358 2.00000 167 -4.1475 2.00000 168 -4.1200 2.00000 169 -3.8009 2.00000 170 -3.7237 2.00000 171 -3.6598 2.00000 172 -3.6033 2.00000 173 -3.5739 2.00000 174 -3.5499 2.00000 175 -3.5218 2.00000 176 -3.5215 2.00000 177 -3.4675 2.00000 178 -3.4653 2.00000 179 -3.4236 2.00000 180 -3.3942 2.00000 181 -3.3475 2.00000 182 -3.3319 2.00000 183 -3.2508 2.00000 184 -3.2488 2.00000 185 -3.2115 2.00000 186 -3.1942 2.00000 187 -3.1817 2.00000 188 -3.1459 2.00000 189 -3.1239 2.00000 190 -3.1025 2.00000 191 -3.0361 2.00000 192 -2.9941 2.00000 193 -2.9634 2.00000 194 -2.9289 2.00000 195 -2.9285 2.00000 196 -2.9135 2.00000 197 -2.8747 2.00000 198 -2.8679 2.00000 199 -2.8086 2.00000 200 -2.7628 2.00000 201 -2.7129 2.00000 202 -2.6869 2.00000 203 -2.6163 2.00000 204 -2.6032 2.00000 205 -2.5981 2.00000 206 -2.5864 2.00000 207 -2.5378 2.00000 208 -2.5225 2.00000 209 -2.4290 2.00000 210 -2.3973 2.00000 211 -2.3310 2.00000 212 -2.3256 2.00000 213 -2.2580 2.00000 214 -2.2462 2.00000 215 -2.1367 2.00000 216 -2.1358 2.00000 217 -2.1188 2.00000 218 -2.0493 2.00000 219 -2.0473 2.00000 220 -1.9752 2.00000 221 -1.9342 2.00000 222 -1.9174 2.00000 223 -1.8043 2.00000 224 -1.7959 2.00000 225 -1.7831 2.00000 226 -1.7691 2.00000 227 -1.7396 2.00000 228 -1.7355 2.00000 229 -1.7023 2.00000 230 -1.6354 2.00000 231 -1.6289 2.00000 232 -1.5308 2.00000 233 -1.5217 2.00000 234 -1.5104 2.00000 235 -1.4637 2.00000 236 -1.4561 2.00000 237 -1.3440 2.00000 238 -1.3093 2.00000 239 -1.3022 2.00000 240 -1.2835 2.00000 241 -1.2616 2.00000 242 -1.2382 2.00000 243 -1.2296 2.00000 244 -1.2107 2.00000 245 -1.1880 2.00000 246 -1.1597 2.00000 247 -1.1574 2.00000 248 -1.1350 2.00000 249 -1.1083 2.00000 250 -1.0958 2.00000 251 -1.0549 2.00000 252 -1.0430 2.00000 253 -1.0305 2.00000 254 -1.0129 2.00000 255 -0.9774 2.00000 256 -0.9692 2.00000 257 -0.9409 2.00000 258 -0.9334 2.00000 259 -0.9105 2.00000 260 -0.8969 2.00000 261 -0.8806 2.00000 262 -0.8649 2.00000 263 -0.8538 2.00000 264 -0.8333 2.00000 265 -0.8257 2.00000 266 -0.8045 2.00000 267 -0.7946 2.00000 268 -0.7919 2.00000 269 -0.7813 2.00000 270 -0.7738 2.00000 271 -0.7389 2.00000 272 -0.7340 2.00000 273 -0.7015 2.00000 274 -0.6822 2.00000 275 -0.6305 2.00000 276 -0.5786 2.00000 277 -0.5697 2.00000 278 -0.5302 2.00000 279 -0.4212 2.00000 280 -0.4090 2.00000 281 4.9535 0.00000 282 5.1738 0.00000 283 6.0663 0.00000 284 6.1980 0.00000 285 6.4779 0.00000 286 6.5804 0.00000 287 6.6200 0.00000 288 6.6504 0.00000 289 6.8173 0.00000 290 6.8949 0.00000 291 7.0710 0.00000 292 7.0879 0.00000 293 7.2099 0.00000 294 7.2342 0.00000 295 7.2690 0.00000 296 7.3030 0.00000 297 7.3385 0.00000 298 7.4443 0.00000 299 7.4509 0.00000 300 7.5202 0.00000 301 7.6175 0.00000 302 7.6503 0.00000 303 7.6774 0.00000 304 7.7142 0.00000 305 7.7187 0.00000 306 7.7626 0.00000 307 7.8334 0.00000 308 7.8780 0.00000 309 7.8926 0.00000 310 7.9226 0.00000 311 7.9414 0.00000 312 7.9701 0.00000 313 7.9905 0.00000 314 8.0662 0.00000 315 8.0735 0.00000 316 8.1244 0.00000 317 8.1384 0.00000 318 8.1410 0.00000 319 8.2022 0.00000 320 8.2315 0.00000 321 8.2741 0.00000 322 8.2807 0.00000 323 8.3584 0.00000 324 8.3681 0.00000 325 8.3872 0.00000 326 8.4225 0.00000 327 8.4481 0.00000 328 8.4613 0.00000 329 8.5136 0.00000 330 8.5279 0.00000 331 8.5782 0.00000 332 8.5885 0.00000 333 8.6380 0.00000 334 8.6444 0.00000 335 8.7171 0.00000 336 8.7233 0.00000 337 8.7444 0.00000 338 8.7962 0.00000 339 8.8380 0.00000 340 8.8769 0.00000 341 8.9193 0.00000 342 8.9252 0.00000 343 8.9490 0.00000 344 8.9520 0.00000 345 8.9689 0.00000 346 8.9850 0.00000 347 9.0651 0.00000 348 9.1305 0.00000 349 9.1465 0.00000 350 9.1619 0.00000 351 9.1793 0.00000 352 9.1995 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0939 2.00000 2 -28.0939 2.00000 3 -27.8000 2.00000 4 -27.8000 2.00000 5 -27.5913 2.00000 6 -27.5912 2.00000 7 -27.5843 2.00000 8 -27.5842 2.00000 9 -23.4033 2.00000 10 -23.3967 2.00000 11 -23.3432 2.00000 12 -23.3360 2.00000 13 -23.1489 2.00000 14 -23.1388 2.00000 15 -23.0783 2.00000 16 -23.0742 2.00000 17 -20.0992 2.00000 18 -20.0734 2.00000 19 -19.8354 2.00000 20 -19.7951 2.00000 21 -19.7717 2.00000 22 -19.7696 2.00000 23 -19.7382 2.00000 24 -19.7193 2.00000 25 -19.7160 2.00000 26 -19.6908 2.00000 27 -19.6519 2.00000 28 -19.6479 2.00000 29 -19.6207 2.00000 30 -19.6166 2.00000 31 -19.5446 2.00000 32 -19.5384 2.00000 33 -19.5203 2.00000 34 -19.5153 2.00000 35 -19.5051 2.00000 36 -19.4867 2.00000 37 -19.2682 2.00000 38 -19.2475 2.00000 39 -19.2052 2.00000 40 -19.1817 2.00000 41 -19.1663 2.00000 42 -19.1529 2.00000 43 -19.1318 2.00000 44 -19.1260 2.00000 45 -19.1255 2.00000 46 -19.1184 2.00000 47 -19.0476 2.00000 48 -19.0430 2.00000 49 -19.0227 2.00000 50 -19.0135 2.00000 51 -19.0122 2.00000 52 -18.9537 2.00000 53 -18.9295 2.00000 54 -18.9290 2.00000 55 -18.9253 2.00000 56 -18.8862 2.00000 57 -18.8814 2.00000 58 -18.8806 2.00000 59 -18.8699 2.00000 60 -18.8494 2.00000 61 -18.8098 2.00000 62 -18.7856 2.00000 63 -13.4347 2.00000 64 -13.4333 2.00000 65 -13.0330 2.00000 66 -13.0309 2.00000 67 -12.9060 2.00000 68 -12.9042 2.00000 69 -12.7774 2.00000 70 -12.7734 2.00000 71 -11.6159 2.00000 72 -11.6151 2.00000 73 -11.5918 2.00000 74 -11.5915 2.00000 75 -11.5659 2.00000 76 -11.5655 2.00000 77 -11.3387 2.00000 78 -11.3384 2.00000 79 -11.2992 2.00000 80 -11.2978 2.00000 81 -11.2867 2.00000 82 -11.2864 2.00000 83 -11.1792 2.00000 84 -11.1701 2.00000 85 -11.1398 2.00000 86 -11.1347 2.00000 87 -11.1092 2.00000 88 -11.1056 2.00000 89 -11.0880 2.00000 90 -11.0839 2.00000 91 -11.0834 2.00000 92 -11.0829 2.00000 93 -11.0678 2.00000 94 -11.0677 2.00000 95 -9.4890 2.00000 96 -9.2967 2.00000 97 -9.2697 2.00000 98 -9.1309 2.00000 99 -9.1181 2.00000 100 -8.9106 2.00000 101 -8.9045 2.00000 102 -8.6468 2.00000 103 -8.0741 2.00000 104 -8.0073 2.00000 105 -7.7279 2.00000 106 -7.7005 2.00000 107 -7.6884 2.00000 108 -7.6645 2.00000 109 -7.6207 2.00000 110 -7.5887 2.00000 111 -7.5200 2.00000 112 -7.4936 2.00000 113 -7.4586 2.00000 114 -7.4397 2.00000 115 -7.4346 2.00000 116 -7.4308 2.00000 117 -7.3878 2.00000 118 -7.3575 2.00000 119 -7.3279 2.00000 120 -7.3248 2.00000 121 -7.2279 2.00000 122 -7.2194 2.00000 123 -7.2127 2.00000 124 -7.0909 2.00000 125 -7.0357 2.00000 126 -6.9829 2.00000 127 -6.9667 2.00000 128 -6.8861 2.00000 129 -6.8169 2.00000 130 -6.7661 2.00000 131 -6.6160 2.00000 132 -6.6007 2.00000 133 -6.5942 2.00000 134 -6.5532 2.00000 135 -6.5218 2.00000 136 -6.5017 2.00000 137 -6.4578 2.00000 138 -6.4334 2.00000 139 -6.3416 2.00000 140 -6.2625 2.00000 141 -6.2315 2.00000 142 -6.2022 2.00000 143 -6.1110 2.00000 144 -6.0959 2.00000 145 -5.9974 2.00000 146 -5.9450 2.00000 147 -5.7514 2.00000 148 -5.7393 2.00000 149 -5.3654 2.00000 150 -5.2766 2.00000 151 -5.1480 2.00000 152 -5.1345 2.00000 153 -5.0554 2.00000 154 -5.0549 2.00000 155 -4.9395 2.00000 156 -4.8757 2.00000 157 -4.7852 2.00000 158 -4.7295 2.00000 159 -4.6787 2.00000 160 -4.6261 2.00000 161 -4.5187 2.00000 162 -4.4635 2.00000 163 -4.4245 2.00000 164 -4.3979 2.00000 165 -4.3437 2.00000 166 -4.3419 2.00000 167 -4.1494 2.00000 168 -4.1179 2.00000 169 -3.8167 2.00000 170 -3.6953 2.00000 171 -3.6839 2.00000 172 -3.6119 2.00000 173 -3.5577 2.00000 174 -3.5452 2.00000 175 -3.5309 2.00000 176 -3.5131 2.00000 177 -3.4844 2.00000 178 -3.4296 2.00000 179 -3.4199 2.00000 180 -3.4095 2.00000 181 -3.3792 2.00000 182 -3.3009 2.00000 183 -3.2627 2.00000 184 -3.2609 2.00000 185 -3.2048 2.00000 186 -3.1960 2.00000 187 -3.1584 2.00000 188 -3.1511 2.00000 189 -3.1448 2.00000 190 -3.0855 2.00000 191 -3.0215 2.00000 192 -3.0210 2.00000 193 -2.9692 2.00000 194 -2.9615 2.00000 195 -2.8930 2.00000 196 -2.8927 2.00000 197 -2.8919 2.00000 198 -2.8532 2.00000 199 -2.7729 2.00000 200 -2.7656 2.00000 201 -2.7209 2.00000 202 -2.6681 2.00000 203 -2.6212 2.00000 204 -2.6091 2.00000 205 -2.6076 2.00000 206 -2.5873 2.00000 207 -2.5665 2.00000 208 -2.4976 2.00000 209 -2.4276 2.00000 210 -2.4052 2.00000 211 -2.3726 2.00000 212 -2.2854 2.00000 213 -2.2543 2.00000 214 -2.2383 2.00000 215 -2.1677 2.00000 216 -2.1263 2.00000 217 -2.1215 2.00000 218 -2.0642 2.00000 219 -2.0054 2.00000 220 -1.9492 2.00000 221 -1.9237 2.00000 222 -1.9096 2.00000 223 -1.8623 2.00000 224 -1.8123 2.00000 225 -1.7864 2.00000 226 -1.7825 2.00000 227 -1.7277 2.00000 228 -1.7272 2.00000 229 -1.7100 2.00000 230 -1.6427 2.00000 231 -1.6147 2.00000 232 -1.5284 2.00000 233 -1.5205 2.00000 234 -1.5092 2.00000 235 -1.4745 2.00000 236 -1.4419 2.00000 237 -1.3344 2.00000 238 -1.3246 2.00000 239 -1.3001 2.00000 240 -1.2853 2.00000 241 -1.2848 2.00000 242 -1.2398 2.00000 243 -1.2155 2.00000 244 -1.2105 2.00000 245 -1.1983 2.00000 246 -1.1701 2.00000 247 -1.1621 2.00000 248 -1.1163 2.00000 249 -1.1059 2.00000 250 -1.0713 2.00000 251 -1.0457 2.00000 252 -1.0427 2.00000 253 -1.0091 2.00000 254 -1.0009 2.00000 255 -0.9972 2.00000 256 -0.9834 2.00000 257 -0.9590 2.00000 258 -0.9288 2.00000 259 -0.8970 2.00000 260 -0.8955 2.00000 261 -0.8930 2.00000 262 -0.8710 2.00000 263 -0.8638 2.00000 264 -0.8431 2.00000 265 -0.8424 2.00000 266 -0.8114 2.00000 267 -0.8093 2.00000 268 -0.7858 2.00000 269 -0.7552 2.00000 270 -0.7428 2.00000 271 -0.7408 2.00000 272 -0.7237 2.00000 273 -0.7180 2.00000 274 -0.6854 2.00000 275 -0.6317 2.00000 276 -0.5898 2.00000 277 -0.5665 2.00000 278 -0.5362 2.00000 279 -0.4139 2.00000 280 -0.4038 2.00000 281 5.1417 0.00000 282 5.3534 0.00000 283 5.4498 0.00000 284 6.0528 0.00000 285 6.4489 0.00000 286 6.6083 0.00000 287 6.7819 0.00000 288 6.8142 0.00000 289 6.9151 0.00000 290 6.9459 0.00000 291 7.0626 0.00000 292 7.1307 0.00000 293 7.2683 0.00000 294 7.2749 0.00000 295 7.3089 0.00000 296 7.3333 0.00000 297 7.3358 0.00000 298 7.4352 0.00000 299 7.4437 0.00000 300 7.4739 0.00000 301 7.5056 0.00000 302 7.6704 0.00000 303 7.7075 0.00000 304 7.7383 0.00000 305 7.7639 0.00000 306 7.7940 0.00000 307 7.8032 0.00000 308 7.8540 0.00000 309 7.8754 0.00000 310 7.8860 0.00000 311 7.9428 0.00000 312 7.9716 0.00000 313 7.9756 0.00000 314 8.0095 0.00000 315 8.0731 0.00000 316 8.0746 0.00000 317 8.1328 0.00000 318 8.1859 0.00000 319 8.2164 0.00000 320 8.2272 0.00000 321 8.2323 0.00000 322 8.2700 0.00000 323 8.3226 0.00000 324 8.3747 0.00000 325 8.4016 0.00000 326 8.4436 0.00000 327 8.4450 0.00000 328 8.5179 0.00000 329 8.5194 0.00000 330 8.5819 0.00000 331 8.5847 0.00000 332 8.6219 0.00000 333 8.6231 0.00000 334 8.6649 0.00000 335 8.6844 0.00000 336 8.6973 0.00000 337 8.7693 0.00000 338 8.7836 0.00000 339 8.7908 0.00000 340 8.8172 0.00000 341 8.8177 0.00000 342 8.8308 0.00000 343 8.9034 0.00000 344 8.9185 0.00000 345 8.9805 0.00000 346 8.9828 0.00000 347 9.0086 0.00000 348 9.1497 0.00000 349 9.1509 0.00000 350 9.1859 0.00000 351 9.2131 0.00000 352 9.2267 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0939 2.00000 2 -28.0939 2.00000 3 -27.8000 2.00000 4 -27.8000 2.00000 5 -27.5913 2.00000 6 -27.5912 2.00000 7 -27.5844 2.00000 8 -27.5842 2.00000 9 -23.4047 2.00000 10 -23.3946 2.00000 11 -23.3411 2.00000 12 -23.3376 2.00000 13 -23.1482 2.00000 14 -23.1402 2.00000 15 -23.0795 2.00000 16 -23.0732 2.00000 17 -20.0920 2.00000 18 -20.0820 2.00000 19 -19.8513 2.00000 20 -19.7812 2.00000 21 -19.7800 2.00000 22 -19.7625 2.00000 23 -19.7375 2.00000 24 -19.7162 2.00000 25 -19.7089 2.00000 26 -19.6925 2.00000 27 -19.6495 2.00000 28 -19.6450 2.00000 29 -19.6188 2.00000 30 -19.6188 2.00000 31 -19.5426 2.00000 32 -19.5407 2.00000 33 -19.5301 2.00000 34 -19.5268 2.00000 35 -19.5024 2.00000 36 -19.4716 2.00000 37 -19.2741 2.00000 38 -19.2382 2.00000 39 -19.1942 2.00000 40 -19.1939 2.00000 41 -19.1610 2.00000 42 -19.1490 2.00000 43 -19.1289 2.00000 44 -19.1265 2.00000 45 -19.1208 2.00000 46 -19.1155 2.00000 47 -19.0551 2.00000 48 -19.0532 2.00000 49 -19.0388 2.00000 50 -19.0064 2.00000 51 -19.0017 2.00000 52 -18.9523 2.00000 53 -18.9316 2.00000 54 -18.9315 2.00000 55 -18.9256 2.00000 56 -18.8874 2.00000 57 -18.8841 2.00000 58 -18.8805 2.00000 59 -18.8721 2.00000 60 -18.8474 2.00000 61 -18.8088 2.00000 62 -18.7856 2.00000 63 -13.4383 2.00000 64 -13.4374 2.00000 65 -13.0261 2.00000 66 -13.0250 2.00000 67 -12.9066 2.00000 68 -12.9033 2.00000 69 -12.7777 2.00000 70 -12.7726 2.00000 71 -11.6163 2.00000 72 -11.6155 2.00000 73 -11.5928 2.00000 74 -11.5911 2.00000 75 -11.5689 2.00000 76 -11.5682 2.00000 77 -11.3390 2.00000 78 -11.3387 2.00000 79 -11.3003 2.00000 80 -11.2965 2.00000 81 -11.2870 2.00000 82 -11.2855 2.00000 83 -11.1801 2.00000 84 -11.1716 2.00000 85 -11.1403 2.00000 86 -11.1331 2.00000 87 -11.1091 2.00000 88 -11.1057 2.00000 89 -11.0866 2.00000 90 -11.0846 2.00000 91 -11.0835 2.00000 92 -11.0833 2.00000 93 -11.0679 2.00000 94 -11.0666 2.00000 95 -9.4237 2.00000 96 -9.2331 2.00000 97 -9.2278 2.00000 98 -9.2183 2.00000 99 -9.0391 2.00000 100 -8.9675 2.00000 101 -8.9450 2.00000 102 -8.7638 2.00000 103 -8.0476 2.00000 104 -8.0355 2.00000 105 -7.7717 2.00000 106 -7.7047 2.00000 107 -7.6975 2.00000 108 -7.6912 2.00000 109 -7.5590 2.00000 110 -7.5359 2.00000 111 -7.5314 2.00000 112 -7.5197 2.00000 113 -7.5085 2.00000 114 -7.4466 2.00000 115 -7.4456 2.00000 116 -7.4298 2.00000 117 -7.4232 2.00000 118 -7.3633 2.00000 119 -7.3599 2.00000 120 -7.2759 2.00000 121 -7.2267 2.00000 122 -7.1825 2.00000 123 -7.1478 2.00000 124 -7.1416 2.00000 125 -7.0498 2.00000 126 -6.9451 2.00000 127 -6.8955 2.00000 128 -6.8951 2.00000 129 -6.7419 2.00000 130 -6.7369 2.00000 131 -6.6907 2.00000 132 -6.6383 2.00000 133 -6.5687 2.00000 134 -6.5535 2.00000 135 -6.5486 2.00000 136 -6.4924 2.00000 137 -6.3732 2.00000 138 -6.3497 2.00000 139 -6.3436 2.00000 140 -6.2956 2.00000 141 -6.2945 2.00000 142 -6.1794 2.00000 143 -6.1615 2.00000 144 -6.1420 2.00000 145 -5.9684 2.00000 146 -5.9679 2.00000 147 -5.7586 2.00000 148 -5.7149 2.00000 149 -5.3475 2.00000 150 -5.2864 2.00000 151 -5.1350 2.00000 152 -5.0908 2.00000 153 -5.0535 2.00000 154 -5.0501 2.00000 155 -4.9821 2.00000 156 -4.8781 2.00000 157 -4.8267 2.00000 158 -4.6986 2.00000 159 -4.6189 2.00000 160 -4.6028 2.00000 161 -4.5538 2.00000 162 -4.4816 2.00000 163 -4.4460 2.00000 164 -4.3924 2.00000 165 -4.3373 2.00000 166 -4.2967 2.00000 167 -4.2193 2.00000 168 -4.1965 2.00000 169 -3.7781 2.00000 170 -3.7708 2.00000 171 -3.7107 2.00000 172 -3.5966 2.00000 173 -3.5761 2.00000 174 -3.5555 2.00000 175 -3.4783 2.00000 176 -3.4402 2.00000 177 -3.4126 2.00000 178 -3.4098 2.00000 179 -3.3871 2.00000 180 -3.3617 2.00000 181 -3.3072 2.00000 182 -3.2840 2.00000 183 -3.2385 2.00000 184 -3.2059 2.00000 185 -3.2039 2.00000 186 -3.1811 2.00000 187 -3.1472 2.00000 188 -3.1402 2.00000 189 -3.1149 2.00000 190 -3.0910 2.00000 191 -3.0759 2.00000 192 -3.0531 2.00000 193 -2.9760 2.00000 194 -2.9531 2.00000 195 -2.9485 2.00000 196 -2.8833 2.00000 197 -2.8687 2.00000 198 -2.8588 2.00000 199 -2.8362 2.00000 200 -2.8298 2.00000 201 -2.7435 2.00000 202 -2.6707 2.00000 203 -2.6686 2.00000 204 -2.6554 2.00000 205 -2.6518 2.00000 206 -2.6221 2.00000 207 -2.5831 2.00000 208 -2.5566 2.00000 209 -2.4050 2.00000 210 -2.3906 2.00000 211 -2.3235 2.00000 212 -2.2881 2.00000 213 -2.2657 2.00000 214 -2.2579 2.00000 215 -2.2092 2.00000 216 -2.1677 2.00000 217 -2.1301 2.00000 218 -2.0004 2.00000 219 -1.9511 2.00000 220 -1.9334 2.00000 221 -1.9105 2.00000 222 -1.8628 2.00000 223 -1.8283 2.00000 224 -1.7942 2.00000 225 -1.7736 2.00000 226 -1.7684 2.00000 227 -1.7640 2.00000 228 -1.6960 2.00000 229 -1.6297 2.00000 230 -1.6158 2.00000 231 -1.6097 2.00000 232 -1.5999 2.00000 233 -1.5418 2.00000 234 -1.5392 2.00000 235 -1.4999 2.00000 236 -1.4618 2.00000 237 -1.3418 2.00000 238 -1.3171 2.00000 239 -1.3064 2.00000 240 -1.2635 2.00000 241 -1.2577 2.00000 242 -1.2398 2.00000 243 -1.2137 2.00000 244 -1.2002 2.00000 245 -1.1935 2.00000 246 -1.1681 2.00000 247 -1.1252 2.00000 248 -1.1140 2.00000 249 -1.1110 2.00000 250 -1.1010 2.00000 251 -1.0806 2.00000 252 -1.0381 2.00000 253 -0.9926 2.00000 254 -0.9824 2.00000 255 -0.9822 2.00000 256 -0.9803 2.00000 257 -0.9613 2.00000 258 -0.9357 2.00000 259 -0.9274 2.00000 260 -0.9105 2.00000 261 -0.9101 2.00000 262 -0.8811 2.00000 263 -0.8679 2.00000 264 -0.8551 2.00000 265 -0.8391 2.00000 266 -0.8230 2.00000 267 -0.8181 2.00000 268 -0.8148 2.00000 269 -0.7919 2.00000 270 -0.7833 2.00000 271 -0.7778 2.00000 272 -0.6991 2.00000 273 -0.6945 2.00000 274 -0.6750 2.00000 275 -0.6106 2.00000 276 -0.5804 2.00000 277 -0.5798 2.00000 278 -0.5594 2.00000 279 -0.4189 2.00000 280 -0.3863 2.00000 281 5.1888 0.00000 282 5.4242 0.00000 283 6.1503 0.00000 284 6.1911 0.00000 285 6.2207 0.00000 286 6.4296 0.00000 287 6.7490 0.00000 288 6.7678 0.00000 289 6.8201 0.00000 290 6.8212 0.00000 291 6.9255 0.00000 292 7.0241 0.00000 293 7.0403 0.00000 294 7.1093 0.00000 295 7.1501 0.00000 296 7.2375 0.00000 297 7.3311 0.00000 298 7.3407 0.00000 299 7.3568 0.00000 300 7.5554 0.00000 301 7.5741 0.00000 302 7.6094 0.00000 303 7.6844 0.00000 304 7.6884 0.00000 305 7.7248 0.00000 306 7.7515 0.00000 307 7.7776 0.00000 308 7.8014 0.00000 309 7.9532 0.00000 310 7.9596 0.00000 311 7.9710 0.00000 312 8.0082 0.00000 313 8.0173 0.00000 314 8.0447 0.00000 315 8.0708 0.00000 316 8.1196 0.00000 317 8.1962 0.00000 318 8.2006 0.00000 319 8.2044 0.00000 320 8.2384 0.00000 321 8.2746 0.00000 322 8.3072 0.00000 323 8.3654 0.00000 324 8.4215 0.00000 325 8.4441 0.00000 326 8.4652 0.00000 327 8.5305 0.00000 328 8.5346 0.00000 329 8.5562 0.00000 330 8.6247 0.00000 331 8.6456 0.00000 332 8.7000 0.00000 333 8.7332 0.00000 334 8.7451 0.00000 335 8.8052 0.00000 336 8.8077 0.00000 337 8.8249 0.00000 338 8.8487 0.00000 339 8.8501 0.00000 340 8.8574 0.00000 341 8.8673 0.00000 342 8.8929 0.00000 343 8.9010 0.00000 344 8.9286 0.00000 345 8.9742 0.00000 346 9.0300 0.00000 347 9.0520 0.00000 348 9.0625 0.00000 349 9.0871 0.00000 350 9.0999 0.00000 351 9.1549 0.00000 352 9.1889 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0939 2.00000 2 -28.0939 2.00000 3 -27.8000 2.00000 4 -27.8000 2.00000 5 -27.5913 2.00000 6 -27.5913 2.00000 7 -27.5843 2.00000 8 -27.5843 2.00000 9 -23.4039 2.00000 10 -23.3955 2.00000 11 -23.3421 2.00000 12 -23.3367 2.00000 13 -23.1488 2.00000 14 -23.1397 2.00000 15 -23.0790 2.00000 16 -23.0738 2.00000 17 -20.0921 2.00000 18 -20.0821 2.00000 19 -19.8522 2.00000 20 -19.7812 2.00000 21 -19.7707 2.00000 22 -19.7691 2.00000 23 -19.7412 2.00000 24 -19.7115 2.00000 25 -19.7090 2.00000 26 -19.6946 2.00000 27 -19.6490 2.00000 28 -19.6475 2.00000 29 -19.6193 2.00000 30 -19.6193 2.00000 31 -19.5424 2.00000 32 -19.5414 2.00000 33 -19.5284 2.00000 34 -19.5272 2.00000 35 -19.5019 2.00000 36 -19.4721 2.00000 37 -19.2695 2.00000 38 -19.2438 2.00000 39 -19.1991 2.00000 40 -19.1877 2.00000 41 -19.1628 2.00000 42 -19.1504 2.00000 43 -19.1309 2.00000 44 -19.1242 2.00000 45 -19.1209 2.00000 46 -19.1165 2.00000 47 -19.0504 2.00000 48 -19.0438 2.00000 49 -19.0349 2.00000 50 -19.0291 2.00000 51 -18.9949 2.00000 52 -18.9520 2.00000 53 -18.9318 2.00000 54 -18.9314 2.00000 55 -18.9258 2.00000 56 -18.8872 2.00000 57 -18.8837 2.00000 58 -18.8806 2.00000 59 -18.8709 2.00000 60 -18.8486 2.00000 61 -18.8091 2.00000 62 -18.7857 2.00000 63 -13.4379 2.00000 64 -13.4378 2.00000 65 -13.0258 2.00000 66 -13.0252 2.00000 67 -12.9052 2.00000 68 -12.9048 2.00000 69 -12.7751 2.00000 70 -12.7750 2.00000 71 -11.6162 2.00000 72 -11.6158 2.00000 73 -11.5923 2.00000 74 -11.5916 2.00000 75 -11.5687 2.00000 76 -11.5684 2.00000 77 -11.3389 2.00000 78 -11.3388 2.00000 79 -11.2992 2.00000 80 -11.2982 2.00000 81 -11.2866 2.00000 82 -11.2858 2.00000 83 -11.1763 2.00000 84 -11.1760 2.00000 85 -11.1365 2.00000 86 -11.1365 2.00000 87 -11.1074 2.00000 88 -11.1073 2.00000 89 -11.0859 2.00000 90 -11.0855 2.00000 91 -11.0835 2.00000 92 -11.0833 2.00000 93 -11.0673 2.00000 94 -11.0672 2.00000 95 -9.4255 2.00000 96 -9.2308 2.00000 97 -9.2229 2.00000 98 -9.2111 2.00000 99 -9.0443 2.00000 100 -8.9776 2.00000 101 -8.9489 2.00000 102 -8.7567 2.00000 103 -8.0472 2.00000 104 -8.0358 2.00000 105 -7.7793 2.00000 106 -7.7137 2.00000 107 -7.6952 2.00000 108 -7.6592 2.00000 109 -7.5876 2.00000 110 -7.5603 2.00000 111 -7.5303 2.00000 112 -7.5257 2.00000 113 -7.4920 2.00000 114 -7.4553 2.00000 115 -7.4338 2.00000 116 -7.4134 2.00000 117 -7.4030 2.00000 118 -7.3796 2.00000 119 -7.3379 2.00000 120 -7.2717 2.00000 121 -7.2249 2.00000 122 -7.1831 2.00000 123 -7.1607 2.00000 124 -7.1589 2.00000 125 -7.0567 2.00000 126 -6.9380 2.00000 127 -6.8981 2.00000 128 -6.8875 2.00000 129 -6.7353 2.00000 130 -6.7336 2.00000 131 -6.7136 2.00000 132 -6.6504 2.00000 133 -6.5568 2.00000 134 -6.5502 2.00000 135 -6.5351 2.00000 136 -6.5203 2.00000 137 -6.3577 2.00000 138 -6.3552 2.00000 139 -6.3163 2.00000 140 -6.3095 2.00000 141 -6.2909 2.00000 142 -6.1681 2.00000 143 -6.1653 2.00000 144 -6.1586 2.00000 145 -5.9786 2.00000 146 -5.9547 2.00000 147 -5.7490 2.00000 148 -5.7264 2.00000 149 -5.3249 2.00000 150 -5.2990 2.00000 151 -5.1272 2.00000 152 -5.1017 2.00000 153 -5.0626 2.00000 154 -5.0609 2.00000 155 -4.9351 2.00000 156 -4.9324 2.00000 157 -4.7749 2.00000 158 -4.7400 2.00000 159 -4.6177 2.00000 160 -4.6127 2.00000 161 -4.5042 2.00000 162 -4.4869 2.00000 163 -4.4430 2.00000 164 -4.4264 2.00000 165 -4.3327 2.00000 166 -4.3060 2.00000 167 -4.2292 2.00000 168 -4.1912 2.00000 169 -3.7785 2.00000 170 -3.7733 2.00000 171 -3.6984 2.00000 172 -3.5889 2.00000 173 -3.5849 2.00000 174 -3.5516 2.00000 175 -3.4895 2.00000 176 -3.4436 2.00000 177 -3.4118 2.00000 178 -3.4091 2.00000 179 -3.3760 2.00000 180 -3.3695 2.00000 181 -3.3345 2.00000 182 -3.2528 2.00000 183 -3.2254 2.00000 184 -3.2118 2.00000 185 -3.1842 2.00000 186 -3.1811 2.00000 187 -3.1576 2.00000 188 -3.1539 2.00000 189 -3.1280 2.00000 190 -3.0792 2.00000 191 -3.0689 2.00000 192 -3.0532 2.00000 193 -2.9698 2.00000 194 -2.9371 2.00000 195 -2.9254 2.00000 196 -2.8899 2.00000 197 -2.8632 2.00000 198 -2.8394 2.00000 199 -2.8342 2.00000 200 -2.8302 2.00000 201 -2.7494 2.00000 202 -2.7427 2.00000 203 -2.6674 2.00000 204 -2.6614 2.00000 205 -2.6307 2.00000 206 -2.6137 2.00000 207 -2.5890 2.00000 208 -2.5698 2.00000 209 -2.3960 2.00000 210 -2.3693 2.00000 211 -2.3176 2.00000 212 -2.3111 2.00000 213 -2.2673 2.00000 214 -2.2294 2.00000 215 -2.2287 2.00000 216 -2.1666 2.00000 217 -2.1220 2.00000 218 -2.0171 2.00000 219 -1.9698 2.00000 220 -1.9291 2.00000 221 -1.9072 2.00000 222 -1.8683 2.00000 223 -1.8127 2.00000 224 -1.7946 2.00000 225 -1.7918 2.00000 226 -1.7872 2.00000 227 -1.7539 2.00000 228 -1.7123 2.00000 229 -1.6205 2.00000 230 -1.6136 2.00000 231 -1.6016 2.00000 232 -1.5990 2.00000 233 -1.5602 2.00000 234 -1.5208 2.00000 235 -1.4729 2.00000 236 -1.4588 2.00000 237 -1.3428 2.00000 238 -1.3017 2.00000 239 -1.2955 2.00000 240 -1.2920 2.00000 241 -1.2777 2.00000 242 -1.2331 2.00000 243 -1.2243 2.00000 244 -1.2049 2.00000 245 -1.1907 2.00000 246 -1.1658 2.00000 247 -1.1426 2.00000 248 -1.1203 2.00000 249 -1.1183 2.00000 250 -1.0699 2.00000 251 -1.0647 2.00000 252 -1.0473 2.00000 253 -1.0238 2.00000 254 -0.9984 2.00000 255 -0.9830 2.00000 256 -0.9746 2.00000 257 -0.9603 2.00000 258 -0.9186 2.00000 259 -0.9041 2.00000 260 -0.8938 2.00000 261 -0.8737 2.00000 262 -0.8669 2.00000 263 -0.8516 2.00000 264 -0.8486 2.00000 265 -0.8393 2.00000 266 -0.8326 2.00000 267 -0.8283 2.00000 268 -0.8283 2.00000 269 -0.8103 2.00000 270 -0.8052 2.00000 271 -0.7547 2.00000 272 -0.7353 2.00000 273 -0.6914 2.00000 274 -0.6769 2.00000 275 -0.6389 2.00000 276 -0.5824 2.00000 277 -0.5704 2.00000 278 -0.5246 2.00000 279 -0.4168 2.00000 280 -0.4068 2.00000 281 5.3468 0.00000 282 5.7010 0.00000 283 5.7507 0.00000 284 5.7980 0.00000 285 6.3446 0.00000 286 6.4543 0.00000 287 6.6024 0.00000 288 6.7092 0.00000 289 6.8535 0.00000 290 6.8801 0.00000 291 7.0487 0.00000 292 7.0724 0.00000 293 7.1206 0.00000 294 7.1502 0.00000 295 7.1937 0.00000 296 7.2878 0.00000 297 7.3351 0.00000 298 7.4089 0.00000 299 7.4691 0.00000 300 7.5016 0.00000 301 7.5303 0.00000 302 7.6125 0.00000 303 7.6159 0.00000 304 7.7147 0.00000 305 7.7764 0.00000 306 7.7830 0.00000 307 7.8642 0.00000 308 7.8754 0.00000 309 7.8843 0.00000 310 7.9183 0.00000 311 7.9344 0.00000 312 8.0023 0.00000 313 8.0031 0.00000 314 8.0443 0.00000 315 8.0893 0.00000 316 8.1223 0.00000 317 8.1369 0.00000 318 8.1436 0.00000 319 8.1612 0.00000 320 8.2333 0.00000 321 8.3254 0.00000 322 8.3723 0.00000 323 8.3913 0.00000 324 8.4283 0.00000 325 8.4308 0.00000 326 8.4511 0.00000 327 8.4557 0.00000 328 8.5159 0.00000 329 8.5461 0.00000 330 8.5738 0.00000 331 8.5915 0.00000 332 8.6261 0.00000 333 8.6272 0.00000 334 8.7155 0.00000 335 8.7374 0.00000 336 8.7532 0.00000 337 8.7813 0.00000 338 8.7891 0.00000 339 8.8225 0.00000 340 8.8508 0.00000 341 8.9079 0.00000 342 8.9243 0.00000 343 8.9891 0.00000 344 8.9960 0.00000 345 9.0619 0.00000 346 9.0638 0.00000 347 9.0854 0.00000 348 9.1016 0.00000 349 9.1145 0.00000 350 9.1649 0.00000 351 9.2071 0.00000 352 9.2323 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0939 2.00000 2 -28.0939 2.00000 3 -27.8000 2.00000 4 -27.8000 2.00000 5 -27.5913 2.00000 6 -27.5912 2.00000 7 -27.5844 2.00000 8 -27.5842 2.00000 9 -23.4030 2.00000 10 -23.3963 2.00000 11 -23.3430 2.00000 12 -23.3358 2.00000 13 -23.1493 2.00000 14 -23.1391 2.00000 15 -23.0785 2.00000 16 -23.0743 2.00000 17 -20.0922 2.00000 18 -20.0821 2.00000 19 -19.8521 2.00000 20 -19.7771 2.00000 21 -19.7733 2.00000 22 -19.7648 2.00000 23 -19.7463 2.00000 24 -19.7153 2.00000 25 -19.7131 2.00000 26 -19.6862 2.00000 27 -19.6499 2.00000 28 -19.6477 2.00000 29 -19.6218 2.00000 30 -19.6176 2.00000 31 -19.5456 2.00000 32 -19.5376 2.00000 33 -19.5312 2.00000 34 -19.5250 2.00000 35 -19.5014 2.00000 36 -19.4726 2.00000 37 -19.2638 2.00000 38 -19.2478 2.00000 39 -19.2060 2.00000 40 -19.1816 2.00000 41 -19.1648 2.00000 42 -19.1517 2.00000 43 -19.1320 2.00000 44 -19.1216 2.00000 45 -19.1210 2.00000 46 -19.1184 2.00000 47 -19.0459 2.00000 48 -19.0415 2.00000 49 -19.0395 2.00000 50 -19.0175 2.00000 51 -19.0044 2.00000 52 -18.9528 2.00000 53 -18.9326 2.00000 54 -18.9320 2.00000 55 -18.9261 2.00000 56 -18.8869 2.00000 57 -18.8830 2.00000 58 -18.8810 2.00000 59 -18.8689 2.00000 60 -18.8497 2.00000 61 -18.8094 2.00000 62 -18.7856 2.00000 63 -13.4384 2.00000 64 -13.4374 2.00000 65 -13.0255 2.00000 66 -13.0255 2.00000 67 -12.9061 2.00000 68 -12.9037 2.00000 69 -12.7777 2.00000 70 -12.7725 2.00000 71 -11.6161 2.00000 72 -11.6160 2.00000 73 -11.5935 2.00000 74 -11.5904 2.00000 75 -11.5687 2.00000 76 -11.5684 2.00000 77 -11.3391 2.00000 78 -11.3386 2.00000 79 -11.2994 2.00000 80 -11.2977 2.00000 81 -11.2864 2.00000 82 -11.2864 2.00000 83 -11.1807 2.00000 84 -11.1708 2.00000 85 -11.1397 2.00000 86 -11.1345 2.00000 87 -11.1096 2.00000 88 -11.1052 2.00000 89 -11.0869 2.00000 90 -11.0842 2.00000 91 -11.0842 2.00000 92 -11.0830 2.00000 93 -11.0679 2.00000 94 -11.0666 2.00000 95 -9.4269 2.00000 96 -9.2265 2.00000 97 -9.2222 2.00000 98 -9.2005 2.00000 99 -9.0538 2.00000 100 -8.9794 2.00000 101 -8.9576 2.00000 102 -8.7501 2.00000 103 -8.0476 2.00000 104 -8.0366 2.00000 105 -7.7857 2.00000 106 -7.7207 2.00000 107 -7.6820 2.00000 108 -7.6369 2.00000 109 -7.6081 2.00000 110 -7.5587 2.00000 111 -7.5555 2.00000 112 -7.5097 2.00000 113 -7.4663 2.00000 114 -7.4632 2.00000 115 -7.4604 2.00000 116 -7.4143 2.00000 117 -7.3905 2.00000 118 -7.3842 2.00000 119 -7.3031 2.00000 120 -7.2635 2.00000 121 -7.2350 2.00000 122 -7.1829 2.00000 123 -7.1806 2.00000 124 -7.1788 2.00000 125 -7.0481 2.00000 126 -6.9344 2.00000 127 -6.8784 2.00000 128 -6.8759 2.00000 129 -6.7573 2.00000 130 -6.7477 2.00000 131 -6.7167 2.00000 132 -6.6177 2.00000 133 -6.6036 2.00000 134 -6.5871 2.00000 135 -6.5222 2.00000 136 -6.4830 2.00000 137 -6.3560 2.00000 138 -6.3332 2.00000 139 -6.3257 2.00000 140 -6.3076 2.00000 141 -6.2864 2.00000 142 -6.1944 2.00000 143 -6.1629 2.00000 144 -6.1429 2.00000 145 -5.9925 2.00000 146 -5.9381 2.00000 147 -5.7420 2.00000 148 -5.7386 2.00000 149 -5.3424 2.00000 150 -5.2509 2.00000 151 -5.1263 2.00000 152 -5.1147 2.00000 153 -5.0929 2.00000 154 -5.0360 2.00000 155 -4.9628 2.00000 156 -4.9242 2.00000 157 -4.7985 2.00000 158 -4.6871 2.00000 159 -4.6665 2.00000 160 -4.5821 2.00000 161 -4.4895 2.00000 162 -4.4852 2.00000 163 -4.4768 2.00000 164 -4.4195 2.00000 165 -4.3258 2.00000 166 -4.3139 2.00000 167 -4.2302 2.00000 168 -4.1968 2.00000 169 -3.7774 2.00000 170 -3.7700 2.00000 171 -3.7129 2.00000 172 -3.6153 2.00000 173 -3.5619 2.00000 174 -3.5225 2.00000 175 -3.4854 2.00000 176 -3.4306 2.00000 177 -3.4172 2.00000 178 -3.3866 2.00000 179 -3.3862 2.00000 180 -3.3786 2.00000 181 -3.2955 2.00000 182 -3.2873 2.00000 183 -3.2606 2.00000 184 -3.2095 2.00000 185 -3.2055 2.00000 186 -3.1623 2.00000 187 -3.1304 2.00000 188 -3.1246 2.00000 189 -3.0982 2.00000 190 -3.0940 2.00000 191 -3.0822 2.00000 192 -3.0573 2.00000 193 -2.9990 2.00000 194 -2.9635 2.00000 195 -2.9410 2.00000 196 -2.8804 2.00000 197 -2.8721 2.00000 198 -2.8466 2.00000 199 -2.8137 2.00000 200 -2.8127 2.00000 201 -2.7386 2.00000 202 -2.7225 2.00000 203 -2.6746 2.00000 204 -2.6666 2.00000 205 -2.6426 2.00000 206 -2.5934 2.00000 207 -2.5864 2.00000 208 -2.5653 2.00000 209 -2.4331 2.00000 210 -2.3536 2.00000 211 -2.3346 2.00000 212 -2.2870 2.00000 213 -2.2744 2.00000 214 -2.2397 2.00000 215 -2.2107 2.00000 216 -2.1695 2.00000 217 -2.1187 2.00000 218 -2.0279 2.00000 219 -1.9517 2.00000 220 -1.9418 2.00000 221 -1.9234 2.00000 222 -1.8735 2.00000 223 -1.8090 2.00000 224 -1.8072 2.00000 225 -1.7834 2.00000 226 -1.7720 2.00000 227 -1.7700 2.00000 228 -1.7223 2.00000 229 -1.6114 2.00000 230 -1.6059 2.00000 231 -1.6024 2.00000 232 -1.6012 2.00000 233 -1.5602 2.00000 234 -1.5235 2.00000 235 -1.4802 2.00000 236 -1.4342 2.00000 237 -1.3372 2.00000 238 -1.3116 2.00000 239 -1.3113 2.00000 240 -1.2839 2.00000 241 -1.2667 2.00000 242 -1.2602 2.00000 243 -1.2570 2.00000 244 -1.1907 2.00000 245 -1.1887 2.00000 246 -1.1785 2.00000 247 -1.1445 2.00000 248 -1.1177 2.00000 249 -1.1057 2.00000 250 -1.0901 2.00000 251 -1.0416 2.00000 252 -1.0317 2.00000 253 -1.0032 2.00000 254 -0.9860 2.00000 255 -0.9842 2.00000 256 -0.9566 2.00000 257 -0.9378 2.00000 258 -0.9205 2.00000 259 -0.9139 2.00000 260 -0.8998 2.00000 261 -0.8957 2.00000 262 -0.8942 2.00000 263 -0.8699 2.00000 264 -0.8510 2.00000 265 -0.8425 2.00000 266 -0.8262 2.00000 267 -0.8190 2.00000 268 -0.8144 2.00000 269 -0.8053 2.00000 270 -0.7861 2.00000 271 -0.7695 2.00000 272 -0.7154 2.00000 273 -0.7086 2.00000 274 -0.6784 2.00000 275 -0.6479 2.00000 276 -0.5961 2.00000 277 -0.5633 2.00000 278 -0.5295 2.00000 279 -0.4092 2.00000 280 -0.4028 2.00000 281 5.4416 0.00000 282 5.6740 0.00000 283 5.8926 0.00000 284 5.9687 0.00000 285 5.9957 0.00000 286 6.1763 0.00000 287 6.4857 0.00000 288 6.6623 0.00000 289 6.8821 0.00000 290 6.9099 0.00000 291 7.1039 0.00000 292 7.1170 0.00000 293 7.1627 0.00000 294 7.3044 0.00000 295 7.3246 0.00000 296 7.3368 0.00000 297 7.3374 0.00000 298 7.4014 0.00000 299 7.4279 0.00000 300 7.5302 0.00000 301 7.5439 0.00000 302 7.6948 0.00000 303 7.7202 0.00000 304 7.7437 0.00000 305 7.7479 0.00000 306 7.7760 0.00000 307 7.7838 0.00000 308 7.8392 0.00000 309 7.8631 0.00000 310 7.9132 0.00000 311 7.9827 0.00000 312 8.0427 0.00000 313 8.0455 0.00000 314 8.0534 0.00000 315 8.0658 0.00000 316 8.0921 0.00000 317 8.1493 0.00000 318 8.1792 0.00000 319 8.2102 0.00000 320 8.2230 0.00000 321 8.2333 0.00000 322 8.2628 0.00000 323 8.3076 0.00000 324 8.3152 0.00000 325 8.4241 0.00000 326 8.4579 0.00000 327 8.4930 0.00000 328 8.5448 0.00000 329 8.5477 0.00000 330 8.5615 0.00000 331 8.5930 0.00000 332 8.6306 0.00000 333 8.6366 0.00000 334 8.6764 0.00000 335 8.7185 0.00000 336 8.7398 0.00000 337 8.7698 0.00000 338 8.7907 0.00000 339 8.8603 0.00000 340 8.8714 0.00000 341 8.8753 0.00000 342 8.8842 0.00000 343 8.9203 0.00000 344 9.0114 0.00000 345 9.0217 0.00000 346 9.0306 0.00000 347 9.1532 0.00000 348 9.1549 0.00000 349 9.1681 0.00000 350 9.2226 0.00000 351 9.2235 0.00000 352 9.2488 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.127 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.127 -2.145 0.000 -0.001 -0.003 0.000 -0.001 -0.002 0.000 0.000 -16.753 0.000 -0.000 -16.506 0.000 -0.000 -0.000 -0.001 0.000 -16.757 0.001 0.000 -16.510 0.001 -0.002 -0.003 -0.000 0.001 -16.757 -0.000 0.001 -16.510 0.000 0.000 -16.506 0.000 -0.000 -16.256 0.000 -0.000 -0.000 -0.001 0.000 -16.510 0.001 0.000 -16.259 0.001 -0.002 -0.002 -0.000 0.001 -16.510 -0.000 0.001 -16.260 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.009 -0.040 0.000 0.009 0.041 0.000 0.000 0.001 -0.001 0.001 -0.006 0.218 0.000 0.075 0.053 0.000 -0.067 -0.031 0.000 0.000 -0.000 -0.001 -0.002 0.000 0.000 3.457 0.000 0.000 -1.416 0.000 0.000 0.039 0.003 0.000 0.000 0.000 -0.009 0.075 0.000 3.184 -0.015 0.000 -1.189 0.023 0.000 0.000 0.035 -0.008 -0.004 -0.040 0.053 0.000 -0.015 3.214 0.000 0.023 -1.215 0.000 0.000 -0.022 -0.012 -0.001 0.000 0.000 -1.416 0.000 0.000 1.387 0.000 -0.000 -0.030 -0.003 0.000 0.000 0.000 0.009 -0.067 0.000 -1.189 0.023 0.000 1.203 -0.031 0.000 0.000 -0.029 0.010 0.004 0.041 -0.031 0.000 0.023 -1.215 -0.000 -0.031 1.226 0.000 0.000 0.017 0.011 0.004 0.000 0.000 0.039 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000 -0.003 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.035 -0.022 0.000 -0.029 0.017 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.008 -0.012 0.000 0.010 0.011 0.000 0.000 0.001 0.002 0.000 0.001 -0.002 0.000 -0.004 -0.001 0.000 0.004 0.004 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2984767 Edisp (eV): -12.60832 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1155.86685 1155.86685 1155.86685 Ewald -5425.62309 -8153.87848 -7431.85323 -0.00000 0.00000 375.88980 Hartree 5794.13398 3982.05433 4279.05633 0.00000 -0.00005 309.24911 E(xc) -2509.07993 -2513.81790 -2510.82542 0.00016 0.00002 0.97319 Local -8649.43074 -4304.07122 -5160.94686 0.00165 0.00002 -688.54545 n-local -687.15852 -695.78994 -689.29242 -0.01378 0.00005 -2.33555 augment 157.04016 169.09629 157.59941 -0.00032 0.00029 1.37482 Kinetic 10176.32546 10374.21546 10210.49606 0.06374 0.00280 2.76734 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.56550 -14.71008 -13.94441 -0.00000 0.00000 0.36462 ------------------------------------------------------------------------------------- Total -1.49132 -1.03469 -3.84369 0.00000 0.00000 -0.26213 in kB -1.59942 -1.10970 -4.12232 0.00000 0.00000 -0.28113 external pressure = -2.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.89 direct lattice vectors reciprocal lattice vectors 19.729946348 0.000000000 -0.185710719 0.050729643 -0.062622089 0.004809228 9.864973174 7.984403095 -0.092855359 0.000000000 0.125244178 0.000000000 -0.899808916 0.000000000 9.491540067 0.000992572 0.000000000 0.105451077 length of vectors 19.730820342 12.691611821 9.534096126 0.080735069 0.125244178 0.105455749 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 -.467E-05 0.561E+02 0.124E+03 -.308E-11 -.564E+02 0.955E+00 -.136E-19 0.295E+00 -.735E-02 0.131E-05 -.207E-02 0.125E+03 0.467E-05 -.561E+02 -.124E+03 0.147E-11 0.564E+02 -.955E+00 0.136E-19 -.295E+00 0.735E-02 -.131E-05 0.207E-02 -.144E+03 0.978E-05 0.792E+02 0.144E+03 0.154E-10 -.788E+02 0.594E+00 0.169E-20 -.380E+00 0.379E-02 -.109E-05 0.892E-03 0.144E+03 -.978E-05 -.792E+02 -.144E+03 -.170E-10 0.788E+02 -.594E+00 -.169E-20 0.380E+00 -.379E-02 0.109E-05 -.892E-03 -.311E+02 -.732E+02 -.670E+02 0.305E+02 0.727E+02 0.675E+02 0.543E+00 0.467E+00 -.372E+00 -.341E-02 0.146E-02 0.406E-03 0.311E+02 -.732E+02 0.670E+02 -.305E+02 0.727E+02 -.675E+02 -.543E+00 0.467E+00 0.372E+00 0.341E-02 0.146E-02 -.406E-03 0.311E+02 0.732E+02 0.670E+02 -.305E+02 -.727E+02 -.675E+02 -.543E+00 -.467E+00 0.372E+00 0.341E-02 -.146E-02 -.406E-03 -.311E+02 0.732E+02 -.670E+02 0.305E+02 -.727E+02 0.675E+02 0.543E+00 -.467E+00 -.372E+00 -.341E-02 -.146E-02 0.406E-03 -.752E-12 -.140E-13 -.214E-11 0.476E-11 -.161E-12 -.435E-11 -.186E-25 0.000E+00 0.129E-25 -.377E-12 -.121E-12 0.137E-12 0.333E-13 -.720E-14 0.322E-14 0.502E-12 -.982E-12 -.871E-12 -.979E-26 0.000E+00 0.000E+00 -.149E-12 0.166E-12 -.923E-13 -.277E-13 -.483E-13 -.106E-13 -.652E-12 0.111E-11 -.505E-12 0.388E-25 0.000E+00 0.000E+00 0.845E-13 -.246E-12 0.217E-12 -.453E-12 -.468E-12 0.187E-11 -.322E-12 -.892E-12 -.282E-12 -.315E-25 0.000E+00 0.000E+00 0.253E-12 0.180E-12 0.733E-13 0.332E+01 -.164E+01 0.232E+01 -.326E+01 0.188E+01 -.264E+01 -.674E-01 -.229E+00 0.364E+00 -.561E-04 0.183E-02 -.372E-03 -.332E+01 -.164E+01 -.232E+01 0.326E+01 0.188E+01 0.264E+01 0.674E-01 -.229E+00 -.364E+00 0.557E-04 0.183E-02 0.372E-03 -.332E+01 0.164E+01 -.232E+01 0.326E+01 -.188E+01 0.264E+01 0.674E-01 0.229E+00 -.364E+00 0.561E-04 -.183E-02 0.372E-03 0.332E+01 0.164E+01 0.232E+01 -.326E+01 -.188E+01 -.264E+01 -.674E-01 0.229E+00 0.364E+00 -.557E-04 -.183E-02 -.372E-03 -.512E+02 0.163E+01 -.886E+01 0.501E+02 -.374E+01 0.896E+01 0.111E+01 0.206E+01 -.586E-01 -.188E-02 0.285E-02 -.509E-03 0.512E+02 0.163E+01 0.886E+01 -.501E+02 -.374E+01 -.896E+01 -.111E+01 0.206E+01 0.586E-01 0.187E-02 0.285E-02 0.509E-03 0.512E+02 -.163E+01 0.886E+01 -.501E+02 0.374E+01 -.896E+01 -.111E+01 -.206E+01 0.586E-01 0.188E-02 -.285E-02 0.509E-03 -.512E+02 -.163E+01 -.886E+01 0.501E+02 0.374E+01 0.896E+01 0.111E+01 -.206E+01 -.586E-01 -.187E-02 -.285E-02 -.509E-03 0.548E+02 -.113E+02 0.247E+01 -.574E+02 0.127E+02 -.233E+01 0.272E+01 -.142E+01 -.146E+00 0.958E-03 0.458E-02 0.158E-02 -.548E+02 -.113E+02 -.247E+01 0.574E+02 0.127E+02 0.233E+01 -.272E+01 -.142E+01 0.146E+00 -.959E-03 0.458E-02 -.158E-02 -.548E+02 0.113E+02 -.247E+01 0.574E+02 -.127E+02 0.233E+01 -.272E+01 0.142E+01 0.146E+00 -.958E-03 -.458E-02 -.158E-02 0.548E+02 0.113E+02 0.247E+01 -.574E+02 -.127E+02 -.233E+01 0.272E+01 0.142E+01 -.146E+00 0.959E-03 -.458E-02 0.158E-02 -.129E+02 0.291E-05 -.513E+02 0.126E+02 0.356E-11 0.516E+02 0.384E+00 0.542E-19 -.254E+00 0.438E-02 -.103E-05 -.466E-03 0.129E+02 -.291E-05 0.513E+02 -.126E+02 -.543E-11 -.516E+02 -.384E+00 -.542E-19 0.254E+00 -.438E-02 0.103E-05 0.466E-03 0.169E+02 0.744E-05 0.459E+02 -.172E+02 -.333E-11 -.464E+02 0.259E+00 -.542E-19 0.607E+00 0.351E-02 -.103E-05 0.228E-02 -.169E+02 -.744E-05 -.459E+02 0.172E+02 0.300E-11 0.464E+02 -.259E+00 0.542E-19 -.607E+00 -.351E-02 0.103E-05 -.228E-02 0.230E+02 -.803E+02 0.334E+02 -.233E+02 0.805E+02 -.338E+02 0.332E+00 -.892E-01 0.415E+00 -.467E-02 0.129E-02 -.493E-03 -.230E+02 -.803E+02 -.334E+02 0.233E+02 0.805E+02 0.338E+02 -.332E+00 -.892E-01 -.415E+00 0.467E-02 0.129E-02 0.493E-03 -.230E+02 0.803E+02 -.334E+02 0.233E+02 -.805E+02 0.338E+02 -.332E+00 0.892E-01 -.415E+00 0.467E-02 -.129E-02 0.493E-03 0.230E+02 0.803E+02 0.334E+02 -.233E+02 -.805E+02 -.338E+02 0.332E+00 0.892E-01 0.415E+00 -.467E-02 -.129E-02 -.493E-03 0.192E+02 -.224E+03 0.105E+03 -.293E+02 0.259E+03 -.126E+03 0.101E+02 -.351E+02 0.205E+02 -.161E-02 0.624E-02 0.170E-03 -.192E+02 -.224E+03 -.105E+03 0.293E+02 0.259E+03 0.126E+03 -.101E+02 -.351E+02 -.205E+02 0.161E-02 0.624E-02 -.169E-03 -.192E+02 0.224E+03 -.105E+03 0.293E+02 -.259E+03 0.126E+03 -.101E+02 0.351E+02 -.205E+02 0.161E-02 -.624E-02 -.170E-03 0.192E+02 0.224E+03 0.105E+03 -.293E+02 -.259E+03 -.126E+03 0.101E+02 0.351E+02 0.205E+02 -.161E-02 -.624E-02 0.169E-03 0.105E+02 0.219E+03 0.106E+03 -.194E+02 -.256E+03 -.128E+03 0.902E+01 0.371E+02 0.221E+02 -.103E-02 0.462E-02 -.493E-03 -.105E+02 0.219E+03 -.106E+03 0.194E+02 -.256E+03 0.128E+03 -.902E+01 0.371E+02 -.221E+02 0.103E-02 0.462E-02 0.493E-03 -.105E+02 -.219E+03 -.106E+03 0.194E+02 0.256E+03 0.128E+03 -.902E+01 -.371E+02 -.221E+02 0.103E-02 -.462E-02 0.493E-03 0.105E+02 -.219E+03 0.106E+03 -.194E+02 0.256E+03 -.128E+03 0.902E+01 -.371E+02 0.221E+02 -.103E-02 -.462E-02 -.493E-03 0.367E+02 0.122E+02 -.233E+03 -.505E+02 -.137E+02 0.274E+03 0.140E+02 0.145E+01 -.409E+02 -.264E-02 0.305E-02 0.613E-03 -.367E+02 0.122E+02 0.233E+03 0.505E+02 -.137E+02 -.274E+03 -.140E+02 0.145E+01 0.409E+02 0.264E-02 0.305E-02 -.613E-03 -.367E+02 -.122E+02 0.233E+03 0.505E+02 0.137E+02 -.274E+03 -.140E+02 -.145E+01 0.409E+02 0.264E-02 -.305E-02 -.613E-03 0.367E+02 -.122E+02 -.233E+03 -.505E+02 0.137E+02 0.274E+03 0.140E+02 -.145E+01 -.409E+02 -.264E-02 -.305E-02 0.613E-03 -.806E+01 -.201E+03 0.101E+03 -.169E+00 0.235E+03 -.118E+03 0.822E+01 -.342E+02 0.165E+02 -.168E-02 0.149E-02 -.135E-02 0.806E+01 -.201E+03 -.101E+03 0.169E+00 0.235E+03 0.118E+03 -.822E+01 -.342E+02 -.165E+02 0.168E-02 0.149E-02 0.135E-02 0.806E+01 0.201E+03 -.101E+03 0.169E+00 -.235E+03 0.118E+03 -.822E+01 0.342E+02 -.165E+02 0.168E-02 -.149E-02 0.135E-02 -.806E+01 0.201E+03 0.101E+03 -.169E+00 -.235E+03 -.118E+03 0.822E+01 0.342E+02 0.165E+02 -.168E-02 -.149E-02 -.135E-02 0.109E+01 0.184E+03 0.110E+03 -.105E+02 -.216E+03 -.127E+03 0.950E+01 0.320E+02 0.170E+02 0.745E-03 0.298E-02 -.715E-03 -.109E+01 0.184E+03 -.110E+03 0.105E+02 -.216E+03 0.127E+03 -.950E+01 0.320E+02 -.170E+02 -.746E-03 0.298E-02 0.716E-03 -.109E+01 -.184E+03 -.110E+03 0.105E+02 0.216E+03 0.127E+03 -.950E+01 -.320E+02 -.170E+02 -.745E-03 -.298E-02 0.715E-03 0.109E+01 -.184E+03 0.110E+03 -.105E+02 0.216E+03 -.127E+03 0.950E+01 -.320E+02 0.170E+02 0.746E-03 -.298E-02 -.716E-03 0.206E+02 -.254E+02 -.211E+03 -.328E+02 0.274E+02 0.249E+03 0.123E+02 -.201E+01 -.386E+02 -.806E-03 0.591E-02 -.169E-02 -.206E+02 -.254E+02 0.211E+03 0.328E+02 0.274E+02 -.249E+03 -.123E+02 -.201E+01 0.386E+02 0.805E-03 0.591E-02 0.169E-02 -.206E+02 0.254E+02 0.211E+03 0.328E+02 -.274E+02 -.249E+03 -.123E+02 0.201E+01 0.386E+02 0.806E-03 -.591E-02 0.169E-02 0.206E+02 0.254E+02 -.211E+03 -.328E+02 -.274E+02 0.249E+03 0.123E+02 0.201E+01 -.386E+02 -.805E-03 -.591E-02 -.169E-02 -.241E+03 -.515E+02 -.137E+02 0.281E+03 0.588E+02 0.180E+02 -.401E+02 -.737E+01 -.433E+01 -.252E-02 0.165E-02 -.258E-03 0.241E+03 -.515E+02 0.137E+02 -.281E+03 0.588E+02 -.180E+02 0.401E+02 -.737E+01 0.433E+01 0.252E-02 0.165E-02 0.258E-03 0.241E+03 0.515E+02 0.137E+02 -.281E+03 -.588E+02 -.180E+02 0.401E+02 0.737E+01 0.433E+01 0.252E-02 -.165E-02 0.258E-03 -.241E+03 0.515E+02 -.137E+02 0.281E+03 -.588E+02 0.180E+02 -.401E+02 0.737E+01 -.433E+01 -.252E-02 -.165E-02 -.258E-03 -.280E+03 0.137E+02 0.449E+01 0.327E+03 -.154E+02 -.356E+01 -.473E+02 0.163E+01 -.972E+00 0.316E-04 0.208E-02 -.561E-03 0.280E+03 0.137E+02 -.449E+01 -.327E+03 -.154E+02 0.356E+01 0.473E+02 0.163E+01 0.972E+00 -.323E-04 0.208E-02 0.561E-03 0.280E+03 -.137E+02 -.449E+01 -.327E+03 0.154E+02 0.356E+01 0.473E+02 -.163E+01 0.972E+00 -.316E-04 -.208E-02 0.561E-03 -.280E+03 -.137E+02 0.449E+01 0.327E+03 0.154E+02 -.356E+01 -.473E+02 -.163E+01 -.972E+00 0.323E-04 -.208E-02 -.561E-03 0.420E+01 -.947E-06 -.113E+03 -.294E+02 -.373E-11 0.870E+02 0.252E+02 -.271E-19 0.257E+02 -.892E-03 0.106E-06 -.495E-02 -.420E+01 0.947E-06 0.113E+03 0.294E+02 -.433E-11 -.870E+02 -.252E+02 0.271E-19 -.257E+02 0.892E-03 -.106E-06 0.495E-02 -.135E+01 0.272E-05 -.111E+03 -.774E+00 -.939E-13 0.781E+02 0.201E+01 0.000E+00 0.326E+02 -.290E-02 0.263E-06 0.372E-03 0.135E+01 -.272E-05 0.111E+03 0.774E+00 -.837E-12 -.781E+02 -.201E+01 0.000E+00 -.326E+02 0.290E-02 -.263E-06 -.372E-03 0.254E+02 0.522E+02 -.863E+01 -.307E+02 -.190E+02 0.361E+00 0.532E+01 -.332E+02 0.832E+01 0.145E-02 0.634E-03 -.714E-05 -.254E+02 0.522E+02 0.863E+01 0.307E+02 -.190E+02 -.361E+00 -.532E+01 -.332E+02 -.832E+01 -.145E-02 0.634E-03 0.736E-05 -.254E+02 -.522E+02 0.863E+01 0.307E+02 0.190E+02 -.361E+00 -.532E+01 0.332E+02 -.832E+01 -.145E-02 -.634E-03 0.714E-05 0.254E+02 -.522E+02 -.863E+01 -.307E+02 0.190E+02 0.361E+00 0.532E+01 0.332E+02 0.832E+01 0.145E-02 -.634E-03 -.736E-05 0.212E+02 -.112E+03 0.155E+03 -.575E+02 0.107E+03 -.171E+03 0.363E+02 0.561E+01 0.165E+02 -.711E-03 0.352E-02 -.233E-02 -.212E+02 -.112E+03 -.155E+03 0.575E+02 0.107E+03 0.171E+03 -.363E+02 0.561E+01 -.165E+02 0.710E-03 0.352E-02 0.233E-02 -.212E+02 0.112E+03 -.155E+03 0.575E+02 -.107E+03 0.171E+03 -.363E+02 -.561E+01 -.165E+02 0.711E-03 -.352E-02 0.233E-02 0.212E+02 0.112E+03 0.155E+03 -.575E+02 -.107E+03 -.171E+03 0.363E+02 -.561E+01 0.165E+02 -.710E-03 -.352E-02 -.233E-02 -.449E+01 0.714E+02 0.107E+03 -.228E+02 -.458E+02 -.119E+03 0.274E+02 -.258E+02 0.123E+02 -.194E-03 0.689E-02 0.360E-03 0.449E+01 0.714E+02 -.107E+03 0.228E+02 -.458E+02 0.119E+03 -.274E+02 -.258E+02 -.123E+02 0.193E-03 0.689E-02 -.360E-03 0.449E+01 -.714E+02 -.107E+03 0.228E+02 0.458E+02 0.119E+03 -.274E+02 0.258E+02 -.123E+02 0.194E-03 -.689E-02 -.360E-03 -.449E+01 -.714E+02 0.107E+03 -.228E+02 0.458E+02 -.119E+03 0.274E+02 0.258E+02 0.123E+02 -.193E-03 -.689E-02 0.360E-03 -.241E+02 0.260E+02 -.262E+02 0.455E+02 -.344E+01 0.386E+02 -.214E+02 -.225E+02 -.124E+02 0.633E-03 0.273E-02 -.738E-03 0.241E+02 0.260E+02 0.262E+02 -.455E+02 -.344E+01 -.386E+02 0.214E+02 -.225E+02 0.124E+02 -.634E-03 0.273E-02 0.738E-03 0.241E+02 -.260E+02 0.262E+02 -.455E+02 0.344E+01 -.386E+02 0.214E+02 0.225E+02 0.124E+02 -.633E-03 -.273E-02 0.738E-03 -.241E+02 -.260E+02 -.262E+02 0.455E+02 0.344E+01 0.386E+02 -.214E+02 0.225E+02 -.124E+02 0.634E-03 -.273E-02 -.738E-03 0.411E+02 -.452E-05 -.525E+02 -.688E+02 -.258E-11 0.290E+02 0.278E+02 -.271E-19 0.235E+02 -.430E-02 0.660E-06 0.224E-02 -.411E+02 0.452E-05 0.525E+02 0.688E+02 0.144E-11 -.290E+02 -.278E+02 0.271E-19 -.235E+02 0.430E-02 -.660E-06 -.224E-02 -.746E+02 -.331E-05 -.104E+02 0.823E+02 -.189E-12 0.950E+01 -.770E+01 0.000E+00 0.108E+01 0.482E-03 -.173E-07 -.518E-03 0.746E+02 0.331E-05 0.104E+02 -.823E+02 -.126E-11 -.950E+01 0.770E+01 0.000E+00 -.108E+01 -.482E-03 0.173E-07 0.518E-03 0.435E+01 -.128E-05 -.964E+02 -.520E+01 -.376E-12 0.104E+03 0.879E+00 0.000E+00 -.809E+01 -.289E-04 -.258E-07 -.929E-04 -.435E+01 0.128E-05 0.964E+02 0.520E+01 -.320E-12 -.104E+03 -.879E+00 0.000E+00 0.809E+01 0.289E-04 0.258E-07 0.929E-04 -.515E+02 0.281E-05 -.404E+02 0.580E+02 -.153E-12 0.434E+02 -.661E+01 -.169E-20 -.302E+01 -.108E-02 0.750E-07 -.143E-03 0.515E+02 -.281E-05 0.404E+02 -.580E+02 -.733E-13 -.434E+02 0.661E+01 0.169E-20 0.302E+01 0.108E-02 -.750E-07 0.143E-03 0.517E+02 0.946E-06 -.866E+02 -.570E+02 0.182E-12 0.930E+02 0.556E+01 0.000E+00 -.628E+01 -.182E-03 0.238E-07 0.105E-03 -.517E+02 -.946E-06 0.866E+02 0.570E+02 -.299E-12 -.930E+02 -.556E+01 0.000E+00 0.628E+01 0.182E-03 -.238E-07 -.105E-03 -.355E+02 0.284E+02 -.479E+02 0.398E+02 -.304E+02 0.529E+02 -.436E+01 0.200E+01 -.503E+01 0.540E-03 -.693E-04 0.262E-03 0.355E+02 0.284E+02 0.479E+02 -.398E+02 -.304E+02 -.529E+02 0.436E+01 0.200E+01 0.503E+01 -.540E-03 -.691E-04 -.262E-03 0.355E+02 -.284E+02 0.479E+02 -.398E+02 0.304E+02 -.529E+02 0.436E+01 -.200E+01 0.503E+01 -.540E-03 0.693E-04 -.262E-03 -.355E+02 -.284E+02 -.479E+02 0.398E+02 0.304E+02 0.529E+02 -.436E+01 -.200E+01 -.503E+01 0.540E-03 0.691E-04 0.262E-03 0.402E+02 0.655E+02 0.201E+02 -.444E+02 -.716E+02 -.224E+02 0.416E+01 0.613E+01 0.222E+01 0.367E-03 0.317E-03 0.147E-03 -.402E+02 0.655E+02 -.201E+02 0.444E+02 -.716E+02 0.224E+02 -.416E+01 0.613E+01 -.222E+01 -.367E-03 0.317E-03 -.147E-03 -.402E+02 -.655E+02 -.201E+02 0.444E+02 0.716E+02 0.224E+02 -.416E+01 -.613E+01 -.222E+01 -.367E-03 -.317E-03 -.147E-03 0.402E+02 -.655E+02 0.201E+02 -.444E+02 0.716E+02 -.224E+02 0.416E+01 -.613E+01 0.222E+01 0.367E-03 -.317E-03 0.147E-03 -.618E+02 -.181E+02 0.492E+02 0.688E+02 0.176E+02 -.530E+02 -.691E+01 0.511E+00 0.385E+01 -.680E-03 0.526E-03 -.995E-04 0.618E+02 -.181E+02 -.492E+02 -.688E+02 0.176E+02 0.530E+02 0.691E+01 0.511E+00 -.385E+01 0.680E-03 0.526E-03 0.995E-04 0.618E+02 0.181E+02 -.492E+02 -.688E+02 -.176E+02 0.530E+02 0.691E+01 -.511E+00 -.385E+01 0.680E-03 -.526E-03 0.995E-04 -.618E+02 0.181E+02 0.492E+02 0.688E+02 -.176E+02 -.530E+02 -.691E+01 -.511E+00 0.385E+01 -.680E-03 -.526E-03 -.995E-04 -.218E+02 -.453E+02 -.223E+02 0.233E+02 0.487E+02 0.289E+02 -.161E+01 -.342E+01 -.671E+01 -.197E-03 0.345E-03 -.382E-03 0.218E+02 -.453E+02 0.223E+02 -.233E+02 0.487E+02 -.289E+02 0.161E+01 -.342E+01 0.671E+01 0.197E-03 0.345E-03 0.382E-03 0.218E+02 0.453E+02 0.223E+02 -.233E+02 -.487E+02 -.289E+02 0.161E+01 0.342E+01 0.671E+01 0.197E-03 -.345E-03 0.382E-03 -.218E+02 0.453E+02 -.223E+02 0.233E+02 -.487E+02 0.289E+02 -.161E+01 0.342E+01 -.671E+01 -.197E-03 -.345E-03 -.382E-03 -.630E+02 0.353E+02 0.488E+02 0.695E+02 -.375E+02 -.534E+02 -.656E+01 0.225E+01 0.445E+01 -.986E-04 0.997E-03 0.299E-03 0.630E+02 0.353E+02 -.488E+02 -.695E+02 -.375E+02 0.534E+02 0.656E+01 0.225E+01 -.445E+01 0.984E-04 0.997E-03 -.299E-03 0.630E+02 -.353E+02 -.488E+02 -.695E+02 0.375E+02 0.534E+02 0.656E+01 -.225E+01 -.445E+01 0.986E-04 -.997E-03 -.299E-03 -.630E+02 -.353E+02 0.488E+02 0.695E+02 0.375E+02 -.534E+02 -.656E+01 -.225E+01 0.445E+01 -.984E-04 -.997E-03 0.299E-03 -.369E+01 0.551E+02 -.281E+02 0.317E+01 -.600E+02 0.343E+02 0.592E+00 0.509E+01 -.631E+01 0.295E-03 0.930E-03 0.185E-03 0.369E+01 0.551E+02 0.281E+02 -.317E+01 -.600E+02 -.343E+02 -.592E+00 0.509E+01 0.631E+01 -.295E-03 0.930E-03 -.185E-03 0.369E+01 -.551E+02 0.281E+02 -.317E+01 0.600E+02 -.343E+02 -.592E+00 -.509E+01 0.631E+01 -.295E-03 -.930E-03 -.185E-03 -.369E+01 -.551E+02 -.281E+02 0.317E+01 0.600E+02 0.343E+02 0.592E+00 -.509E+01 -.631E+01 0.295E-03 -.930E-03 0.185E-03 -.568E+01 0.791E+02 -.181E+01 0.653E+01 -.868E+02 0.108E+01 -.858E+00 0.766E+01 0.711E+00 0.424E-03 0.377E-03 -.508E-04 0.568E+01 0.791E+02 0.181E+01 -.653E+01 -.868E+02 -.108E+01 0.858E+00 0.766E+01 -.711E+00 -.424E-03 0.377E-03 0.508E-04 0.568E+01 -.791E+02 0.181E+01 -.653E+01 0.868E+02 -.108E+01 0.858E+00 -.766E+01 -.711E+00 -.424E-03 -.377E-03 0.508E-04 -.568E+01 -.791E+02 -.181E+01 0.653E+01 0.868E+02 0.108E+01 -.858E+00 -.766E+01 0.711E+00 0.424E-03 -.377E-03 -.508E-04 0.456E+02 -.106E+02 0.197E+02 -.526E+02 0.123E+02 -.233E+02 0.688E+01 -.166E+01 0.361E+01 -.278E-04 0.678E-03 -.548E-04 -.456E+02 -.106E+02 -.197E+02 0.526E+02 0.123E+02 0.233E+02 -.688E+01 -.166E+01 -.361E+01 0.276E-04 0.678E-03 0.547E-04 -.456E+02 0.106E+02 -.197E+02 0.526E+02 -.123E+02 0.233E+02 -.688E+01 0.166E+01 -.361E+01 0.278E-04 -.678E-03 0.548E-04 0.456E+02 0.106E+02 0.197E+02 -.526E+02 -.123E+02 -.233E+02 0.688E+01 0.166E+01 0.361E+01 -.276E-04 -.678E-03 -.547E-04 -.582E+02 -.491E-05 0.128E+02 0.653E+02 -.715E-12 -.151E+02 -.710E+01 0.424E-21 0.220E+01 -.323E-03 0.118E-06 0.778E-04 0.582E+02 0.491E-05 -.128E+02 -.653E+02 0.579E-12 0.151E+02 0.710E+01 -.424E-21 -.220E+01 0.323E-03 -.118E-06 -.778E-04 0.150E+02 -.858E-06 -.795E+02 -.155E+02 -.384E-12 0.876E+02 0.488E+00 0.000E+00 -.812E+01 -.763E-03 0.106E-06 0.551E-03 -.150E+02 0.858E-06 0.795E+02 0.155E+02 0.692E-13 -.876E+02 -.488E+00 0.000E+00 0.812E+01 0.763E-03 -.106E-06 -.551E-03 ----------------------------------------------------------------------------------------------- -.697E-10 -.186E-09 0.560E-10 -.179E-12 0.103E-11 0.426E-13 -.294E-13 0.799E-14 -.355E-14 -.721E-11 -.243E-11 0.283E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37115 0.00000 3.88652 -0.016901 0.000000 0.036058 5.45899 0.00000 5.41931 0.016901 0.000000 -0.036058 2.88613 0.00000 8.65840 0.002534 0.000000 0.012551 15.94401 0.00000 0.64743 -0.002534 0.000000 -0.012551 22.81215 4.93022 7.79418 0.033219 0.000731 -0.028328 15.74793 4.93022 1.32594 -0.033219 0.000731 0.028328 5.88296 3.05418 1.41879 -0.033219 -0.000731 0.028328 12.94718 3.05418 7.88704 0.033219 -0.000731 -0.028328 9.41507 0.00000 4.65291 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.48258 3.99220 4.69934 0.000000 0.000000 0.000000 14.34756 3.99220 4.60649 0.000000 0.000000 0.000000 19.51851 3.99501 2.18379 -0.007922 -0.004513 0.045351 19.04158 3.99501 6.93632 0.007922 -0.004513 -0.045351 9.17660 3.98939 7.02918 0.007922 0.004513 -0.045351 9.65353 3.98939 2.27665 -0.007922 0.004513 0.045351 21.18464 5.26752 4.70902 -0.026508 -0.047662 0.068343 17.37544 5.26752 4.41110 0.026508 -0.047662 -0.068343 7.51047 2.71689 4.50396 0.026508 0.047662 -0.068343 11.31967 2.71689 4.80187 -0.026508 0.047662 0.068343 16.92406 2.71313 9.19742 0.085374 0.003491 -0.011692 21.63602 2.71313 -0.07730 -0.085374 0.003491 0.011692 11.77105 5.27127 0.01556 -0.085374 -0.003491 0.011692 7.05909 5.27127 9.29027 0.085374 -0.003491 -0.011692 3.88338 0.00000 2.44066 0.030788 0.000000 -0.009027 14.94675 0.00000 6.86517 -0.030788 0.000000 0.009027 2.12371 0.00000 5.51895 -0.011739 0.000000 0.043239 16.70642 0.00000 3.78688 0.011739 0.000000 -0.043239 23.24513 6.19241 1.09768 -0.006352 0.014945 0.010412 15.31495 6.19241 8.02244 0.006352 0.014945 -0.010412 5.44998 1.79200 8.11529 0.006352 -0.014945 -0.010412 13.38016 1.79200 1.19054 -0.006352 -0.014945 0.010412 20.27377 3.82113 8.53829 -0.011087 -0.057379 0.052493 18.28632 3.82113 0.58182 0.011087 -0.057379 -0.052493 8.42134 4.16327 0.67468 0.011087 0.057379 -0.052493 10.40879 4.16327 8.63115 -0.011087 0.057379 0.052493 20.78038 4.15394 3.82665 0.137259 0.158578 0.075111 17.77971 4.15394 5.29347 -0.137259 0.158578 -0.075111 7.91473 3.83046 5.38633 -0.137259 -0.158578 -0.075111 10.91540 3.83046 3.91950 0.137259 -0.158578 0.075111 20.60412 5.08407 6.05774 0.064077 0.028004 -0.151244 17.95597 5.08407 3.06238 -0.064077 0.028004 0.151244 8.09099 2.90034 3.15524 -0.064077 -0.028004 0.151244 10.73914 2.90034 6.15059 0.064077 -0.028004 -0.151244 20.73903 6.57576 4.11139 -0.058207 -0.020688 -0.005017 17.82105 6.57576 5.00873 0.058207 -0.020688 0.005017 7.95608 1.40864 5.10158 0.058207 0.020688 0.005017 10.87406 1.40864 4.20425 -0.058207 0.020688 -0.005017 20.21636 1.40463 8.86912 0.062143 0.120136 0.009407 18.34372 1.40463 0.25100 -0.062143 0.120136 -0.009407 8.47875 6.57978 0.34386 -0.062143 -0.120136 -0.009407 10.35139 6.57978 8.96197 0.062143 -0.120136 0.009407 21.10223 2.92340 1.30456 0.058385 0.017199 -0.111907 17.45785 2.92340 7.81556 -0.058385 0.017199 0.111907 7.59288 5.06100 7.90841 -0.058385 -0.017199 0.111907 11.23726 5.06100 1.39742 0.058385 -0.017199 -0.111907 22.67315 5.36311 4.81889 -0.107587 -0.109706 -0.023048 15.88693 5.36311 4.30123 0.107587 -0.109706 0.023048 6.02196 2.62129 4.39408 0.107587 0.109706 0.023048 12.80818 2.62129 4.91174 -0.107587 0.109706 -0.023048 3.37400 2.65988 0.12252 0.064115 -0.031604 -0.013332 15.45614 2.65988 9.18331 -0.064115 -0.031604 0.013332 25.32111 5.32452 9.09045 -0.064115 0.031604 0.013332 13.23897 5.32452 0.02966 0.064115 0.031604 -0.013332 0.79047 0.00000 2.03250 0.009525 0.000000 0.142641 18.03967 0.00000 7.27333 -0.009525 0.000000 -0.142641 9.96400 0.00000 6.59978 -0.125319 0.000000 -0.022120 8.86614 0.00000 2.70605 0.125319 0.000000 0.022120 3.55882 2.73551 6.07181 0.018866 -0.036060 0.019142 15.27131 2.73551 3.23402 -0.018866 -0.036060 -0.019142 25.13629 5.24889 3.14117 -0.018866 0.036060 -0.019142 13.42380 5.24889 5.97895 0.018866 0.036060 0.019142 20.24710 5.80300 1.50304 0.037865 0.097342 0.045562 18.31299 5.80300 7.61708 -0.037865 0.097342 -0.045562 8.44801 2.18140 7.70993 -0.037865 -0.097342 -0.045562 10.38212 2.18140 1.59590 0.037865 -0.097342 0.045562 19.53893 2.15533 6.11053 0.069426 -0.175279 0.161857 19.02115 2.15533 3.00959 -0.069426 -0.175279 -0.161857 9.15618 5.82907 3.10244 -0.069426 0.175279 -0.161857 9.67396 5.82907 6.20339 0.069426 0.175279 0.161857 3.58924 2.97841 3.16852 -0.031930 -0.004802 -0.018220 15.24090 2.97841 6.13731 0.031930 -0.004802 0.018220 25.10587 5.00599 6.04445 0.031930 0.004802 0.018220 13.45421 5.00599 3.07567 -0.031930 0.004802 -0.018220 12.18090 0.00000 7.95507 0.040525 0.000000 0.014745 6.64924 0.00000 1.35076 -0.040525 0.000000 -0.014745 1.77321 0.00000 1.90862 -0.034322 0.000000 0.156067 17.05692 0.00000 7.39721 0.034322 0.000000 -0.156067 0.68971 0.00000 3.01036 0.017238 0.000000 -0.291942 18.14043 0.00000 6.29547 -0.017238 0.000000 0.291942 10.86745 0.00000 7.03175 -0.108863 0.000000 0.045310 7.96269 0.00000 2.27408 0.108863 0.000000 -0.045310 9.32442 0.00000 7.33313 0.167890 0.000000 0.038495 9.50572 0.00000 1.97270 -0.167890 0.000000 -0.038495 4.18595 2.42022 6.79544 -0.014997 0.014756 0.001821 14.64419 2.42022 2.51039 0.014997 0.014756 -0.001821 24.50916 5.56418 2.41754 0.014997 -0.014756 -0.001821 14.05092 5.56418 6.70258 -0.014997 -0.014756 0.001821 3.04139 1.93782 5.79821 -0.027153 0.035936 -0.024298 15.78875 1.93782 3.50762 0.027153 0.035936 0.024298 25.65373 6.04658 3.41476 0.027153 -0.035936 0.024298 12.90636 6.04658 5.70536 -0.027153 -0.035936 -0.024298 21.11847 5.74158 1.04456 0.020158 -0.003842 -0.018093 17.44162 5.74158 8.07556 -0.020158 -0.003842 0.018093 7.57664 2.24282 8.16842 -0.020158 0.003842 0.018093 11.25349 2.24282 1.13741 0.020158 0.003842 -0.018093 20.47594 6.23982 2.36471 -0.058996 -0.036431 -0.105257 18.08415 6.23982 6.75540 0.058996 -0.036431 0.105257 8.21918 1.74458 6.84826 0.058996 0.036431 0.105257 10.61096 1.74458 2.45757 -0.058996 0.036431 -0.105257 20.32795 1.88042 5.60213 -0.016111 0.072020 -0.069086 18.23213 1.88042 3.51799 0.016111 0.072020 0.069086 8.36716 6.10398 3.61084 0.016111 -0.072020 0.069086 10.46298 6.10398 5.69498 -0.016111 -0.072020 -0.069086 19.48944 1.52866 6.86636 0.065133 0.156141 -0.040869 19.07065 1.52866 2.25376 -0.065133 0.156141 0.040869 9.20567 6.45574 2.34661 -0.065133 -0.156141 0.040869 9.62446 6.45574 6.95922 0.065133 -0.156141 -0.040869 3.69078 1.99915 3.07278 0.017259 -0.004704 -0.007855 15.13936 1.99915 6.23305 -0.017259 -0.004704 0.007855 25.00433 5.98525 6.14019 -0.017259 0.004704 0.007855 13.55575 5.98525 2.97993 0.017259 0.004704 -0.007855 22.46233 3.17203 2.53129 -0.016423 0.033794 -0.020960 16.09775 3.17203 6.58883 0.016423 0.033794 0.020960 6.23278 4.81237 6.68169 0.016423 -0.033794 0.020960 12.59736 4.81237 2.62414 -0.016423 -0.033794 -0.020960 13.13746 0.00000 7.68657 -0.019632 0.000000 -0.071308 5.69268 0.00000 1.61926 0.019632 0.000000 0.071308 12.14594 0.00000 8.93544 -0.048510 0.000000 0.019055 6.68419 0.00000 0.37039 0.048510 0.000000 -0.019055 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7102864091 eV energy without entropy= -688.7102864091 energy(sigma->0) = -688.71028641 d Force = 0.9487187E-02[ 0.382E-05, 0.190E-01] d Energy = 0.7629437E-02 0.186E-02 d Force = 0.8300706E+01[ 0.870E+01, 0.791E+01] d Ewald = 0.5292323E+01 0.301E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2869826E-03 (-0.2937308E+00) number of electron 559.9999997 magnetization augmentation part 35.0996035 magnetization free energy = -0.676101685878E+03 energy without entropy= -0.676101685878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5515926E-02 (-0.6073737E-02) number of electron 559.9999997 magnetization augmentation part 35.1039877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9788 0.9788 free energy = -0.676107201803E+03 energy without entropy= -0.676107201803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2608503E-03 (-0.1074887E-03) number of electron 559.9999997 magnetization augmentation part 35.1054430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5633 1.0115 2.1151 free energy = -0.676106940953E+03 energy without entropy= -0.676106940953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4768735E-06 (-0.8489544E-04) number of electron 559.9999997 magnetization augmentation part 35.1055524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 2.3388 1.0323 1.0323 free energy = -0.676106941430E+03 energy without entropy= -0.676106941430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2439730E-05 (-0.1494985E-04) number of electron 559.9999997 magnetization augmentation part 35.1052704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3715 2.4679 1.1118 1.1118 0.7945 free energy = -0.676106943870E+03 energy without entropy= -0.676106943870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.1315348E-05 (-0.2580265E-05) number of electron 559.9999997 magnetization augmentation part 35.1052704 magnetization free energy = -0.676106945185E+03 energy without entropy= -0.676106945185E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3699 2 -35.3699 3 -35.0607 4 -35.0607 5 -34.8540 6 -34.8540 7 -34.8540 8 -34.8540 9 -38.8314 10 -39.2326 11 -38.8496 12 -38.8496 13 -38.8308 14 -38.8308 15 -38.8308 16 -38.8308 17 -94.9848 18 -94.9848 19 -94.9848 20 -94.9848 21 -94.7363 22 -94.7363 23 -94.7363 24 -94.7363 25 -93.7609 26 -93.7609 27 -93.4642 28 -93.4642 29 -93.1347 30 -93.1347 31 -93.1347 32 -93.1347 33 -74.3045 34 -74.3045 35 -74.3045 36 -74.3045 37 -74.4545 38 -74.4545 39 -74.4545 40 -74.4545 41 -74.4871 42 -74.4871 43 -74.4871 44 -74.4871 45 -74.6720 46 -74.6720 47 -74.6720 48 -74.6720 49 -74.4821 50 -74.4822 51 -74.4821 52 -74.4822 53 -74.3844 54 -74.3844 55 -74.3844 56 -74.3844 57 -74.5771 58 -74.5771 59 -74.5771 60 -74.5771 61 -74.0558 62 -74.0558 63 -74.0558 64 -74.0558 65 -75.3221 66 -75.3221 67 -74.6281 68 -74.6281 69 -75.0069 70 -75.0069 71 -75.0069 72 -75.0069 73 -74.7020 74 -74.7020 75 -74.7020 76 -74.7020 77 -75.1124 78 -75.1123 79 -75.1124 80 -75.1123 81 -74.9557 82 -74.9557 83 -74.9557 84 -74.9557 85 -74.8616 86 -74.8616 87 -38.6833 88 -38.6833 89 -39.0977 90 -39.0977 91 -37.7625 92 -37.7625 93 -38.6984 94 -38.6984 95 -38.1086 96 -38.1086 97 -38.1086 98 -38.1086 99 -38.5622 100 -38.5622 101 -38.5622 102 -38.5622 103 -38.1554 104 -38.1555 105 -38.1554 106 -38.1555 107 -38.2714 108 -38.2714 109 -38.2714 110 -38.2714 111 -38.7515 112 -38.7515 113 -38.7515 114 -38.7515 115 -38.7332 116 -38.7333 117 -38.7332 118 -38.7333 119 -38.4541 120 -38.4541 121 -38.4541 122 -38.4541 123 -38.2612 124 -38.2611 125 -38.2612 126 -38.2611 127 -38.3500 128 -38.3500 129 -38.5132 130 -38.5132 E-fermi : -0.0947 XC(G=0): -8.6485 alpha+bet : -7.8875 Fermi energy: -0.0946607523 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0923 2.00000 2 -28.0922 2.00000 3 -27.7970 2.00000 4 -27.7970 2.00000 5 -27.5888 2.00000 6 -27.5887 2.00000 7 -27.5818 2.00000 8 -27.5817 2.00000 9 -23.4089 2.00000 10 -23.3989 2.00000 11 -23.3455 2.00000 12 -23.3420 2.00000 13 -23.1574 2.00000 14 -23.1493 2.00000 15 -23.0885 2.00000 16 -23.0822 2.00000 17 -20.0928 2.00000 18 -20.0658 2.00000 19 -19.8488 2.00000 20 -19.8071 2.00000 21 -19.7766 2.00000 22 -19.7654 2.00000 23 -19.7424 2.00000 24 -19.7233 2.00000 25 -19.7154 2.00000 26 -19.6952 2.00000 27 -19.6486 2.00000 28 -19.6477 2.00000 29 -19.6175 2.00000 30 -19.6162 2.00000 31 -19.5451 2.00000 32 -19.5409 2.00000 33 -19.5313 2.00000 34 -19.5201 2.00000 35 -19.5108 2.00000 36 -19.4984 2.00000 37 -19.2799 2.00000 38 -19.2423 2.00000 39 -19.1966 2.00000 40 -19.1960 2.00000 41 -19.1681 2.00000 42 -19.1548 2.00000 43 -19.1375 2.00000 44 -19.1322 2.00000 45 -19.1314 2.00000 46 -19.1305 2.00000 47 -19.0563 2.00000 48 -19.0415 2.00000 49 -19.0373 2.00000 50 -19.0213 2.00000 51 -18.9951 2.00000 52 -18.9596 2.00000 53 -18.9415 2.00000 54 -18.9394 2.00000 55 -18.9293 2.00000 56 -18.8931 2.00000 57 -18.8917 2.00000 58 -18.8866 2.00000 59 -18.8672 2.00000 60 -18.8491 2.00000 61 -18.8061 2.00000 62 -18.7880 2.00000 63 -13.4343 2.00000 64 -13.4325 2.00000 65 -13.0268 2.00000 66 -13.0261 2.00000 67 -12.8997 2.00000 68 -12.8970 2.00000 69 -12.7704 2.00000 70 -12.7670 2.00000 71 -11.6132 2.00000 72 -11.6132 2.00000 73 -11.5911 2.00000 74 -11.5892 2.00000 75 -11.5642 2.00000 76 -11.5640 2.00000 77 -11.3355 2.00000 78 -11.3351 2.00000 79 -11.2979 2.00000 80 -11.2943 2.00000 81 -11.2839 2.00000 82 -11.2826 2.00000 83 -11.1765 2.00000 84 -11.1686 2.00000 85 -11.1379 2.00000 86 -11.1308 2.00000 87 -11.1065 2.00000 88 -11.1035 2.00000 89 -11.0851 2.00000 90 -11.0819 2.00000 91 -11.0814 2.00000 92 -11.0796 2.00000 93 -11.0651 2.00000 94 -11.0648 2.00000 95 -9.4830 2.00000 96 -9.3036 2.00000 97 -9.2812 2.00000 98 -9.1571 2.00000 99 -9.0939 2.00000 100 -8.8709 2.00000 101 -8.8630 2.00000 102 -8.6984 2.00000 103 -8.0732 2.00000 104 -7.9967 2.00000 105 -7.7170 2.00000 106 -7.7109 2.00000 107 -7.6867 2.00000 108 -7.6808 2.00000 109 -7.6001 2.00000 110 -7.5925 2.00000 111 -7.5252 2.00000 112 -7.5199 2.00000 113 -7.4711 2.00000 114 -7.4541 2.00000 115 -7.4320 2.00000 116 -7.4207 2.00000 117 -7.4130 2.00000 118 -7.3668 2.00000 119 -7.3273 2.00000 120 -7.3241 2.00000 121 -7.2658 2.00000 122 -7.2152 2.00000 123 -7.1791 2.00000 124 -7.0643 2.00000 125 -7.0077 2.00000 126 -7.0029 2.00000 127 -6.9658 2.00000 128 -6.8965 2.00000 129 -6.7991 2.00000 130 -6.7573 2.00000 131 -6.6334 2.00000 132 -6.6200 2.00000 133 -6.6086 2.00000 134 -6.6012 2.00000 135 -6.5536 2.00000 136 -6.4905 2.00000 137 -6.4212 2.00000 138 -6.3987 2.00000 139 -6.3461 2.00000 140 -6.2556 2.00000 141 -6.2476 2.00000 142 -6.2102 2.00000 143 -6.1107 2.00000 144 -6.0994 2.00000 145 -5.9841 2.00000 146 -5.9675 2.00000 147 -5.7673 2.00000 148 -5.7206 2.00000 149 -5.3432 2.00000 150 -5.3113 2.00000 151 -5.1206 2.00000 152 -5.1203 2.00000 153 -5.0617 2.00000 154 -5.0321 2.00000 155 -4.9530 2.00000 156 -4.8623 2.00000 157 -4.8488 2.00000 158 -4.6883 2.00000 159 -4.6769 2.00000 160 -4.6099 2.00000 161 -4.5422 2.00000 162 -4.4522 2.00000 163 -4.4192 2.00000 164 -4.4048 2.00000 165 -4.3428 2.00000 166 -4.3241 2.00000 167 -4.1409 2.00000 168 -4.1295 2.00000 169 -3.7847 2.00000 170 -3.7207 2.00000 171 -3.6886 2.00000 172 -3.6272 2.00000 173 -3.5631 2.00000 174 -3.5421 2.00000 175 -3.5333 2.00000 176 -3.4893 2.00000 177 -3.4832 2.00000 178 -3.4737 2.00000 179 -3.4179 2.00000 180 -3.3759 2.00000 181 -3.3555 2.00000 182 -3.3277 2.00000 183 -3.2895 2.00000 184 -3.2346 2.00000 185 -3.2209 2.00000 186 -3.2094 2.00000 187 -3.1942 2.00000 188 -3.1585 2.00000 189 -3.1231 2.00000 190 -3.0975 2.00000 191 -3.0272 2.00000 192 -3.0254 2.00000 193 -2.9644 2.00000 194 -2.9554 2.00000 195 -2.9348 2.00000 196 -2.8710 2.00000 197 -2.8439 2.00000 198 -2.8433 2.00000 199 -2.8147 2.00000 200 -2.7801 2.00000 201 -2.7615 2.00000 202 -2.6790 2.00000 203 -2.6227 2.00000 204 -2.6064 2.00000 205 -2.6026 2.00000 206 -2.5901 2.00000 207 -2.5455 2.00000 208 -2.5204 2.00000 209 -2.4297 2.00000 210 -2.3894 2.00000 211 -2.3506 2.00000 212 -2.2962 2.00000 213 -2.2889 2.00000 214 -2.2327 2.00000 215 -2.1569 2.00000 216 -2.1451 2.00000 217 -2.1195 2.00000 218 -2.0828 2.00000 219 -1.9817 2.00000 220 -1.9416 2.00000 221 -1.9389 2.00000 222 -1.9086 2.00000 223 -1.8972 2.00000 224 -1.7901 2.00000 225 -1.7835 2.00000 226 -1.7589 2.00000 227 -1.7358 2.00000 228 -1.7308 2.00000 229 -1.7087 2.00000 230 -1.6331 2.00000 231 -1.6192 2.00000 232 -1.5465 2.00000 233 -1.5225 2.00000 234 -1.4971 2.00000 235 -1.4899 2.00000 236 -1.4357 2.00000 237 -1.3382 2.00000 238 -1.3222 2.00000 239 -1.3180 2.00000 240 -1.2803 2.00000 241 -1.2339 2.00000 242 -1.2272 2.00000 243 -1.2219 2.00000 244 -1.2075 2.00000 245 -1.2017 2.00000 246 -1.1466 2.00000 247 -1.1353 2.00000 248 -1.1347 2.00000 249 -1.1229 2.00000 250 -1.0928 2.00000 251 -1.0718 2.00000 252 -1.0190 2.00000 253 -1.0034 2.00000 254 -0.9934 2.00000 255 -0.9912 2.00000 256 -0.9714 2.00000 257 -0.9426 2.00000 258 -0.9377 2.00000 259 -0.9128 2.00000 260 -0.8853 2.00000 261 -0.8719 2.00000 262 -0.8707 2.00000 263 -0.8665 2.00000 264 -0.8488 2.00000 265 -0.8428 2.00000 266 -0.8215 2.00000 267 -0.8048 2.00000 268 -0.7789 2.00000 269 -0.7633 2.00000 270 -0.7616 2.00000 271 -0.7351 2.00000 272 -0.7072 2.00000 273 -0.6851 2.00000 274 -0.6810 2.00000 275 -0.6047 2.00000 276 -0.5888 2.00000 277 -0.5722 2.00000 278 -0.5574 2.00000 279 -0.4083 2.00000 280 -0.3893 2.00000 281 4.6260 0.00000 282 5.7723 0.00000 283 5.9333 0.00000 284 6.3641 0.00000 285 6.4432 0.00000 286 6.5493 0.00000 287 6.5918 0.00000 288 6.6727 0.00000 289 6.7813 0.00000 290 6.8140 0.00000 291 7.0163 0.00000 292 7.0710 0.00000 293 7.0806 0.00000 294 7.1592 0.00000 295 7.2494 0.00000 296 7.2636 0.00000 297 7.3129 0.00000 298 7.4113 0.00000 299 7.4367 0.00000 300 7.5765 0.00000 301 7.6578 0.00000 302 7.6602 0.00000 303 7.6868 0.00000 304 7.7233 0.00000 305 7.8127 0.00000 306 7.8190 0.00000 307 7.8236 0.00000 308 7.8469 0.00000 309 7.8731 0.00000 310 7.9586 0.00000 311 7.9868 0.00000 312 7.9890 0.00000 313 8.0449 0.00000 314 8.0737 0.00000 315 8.1311 0.00000 316 8.1324 0.00000 317 8.1778 0.00000 318 8.1899 0.00000 319 8.2289 0.00000 320 8.2359 0.00000 321 8.2382 0.00000 322 8.2397 0.00000 323 8.2936 0.00000 324 8.3282 0.00000 325 8.4145 0.00000 326 8.4400 0.00000 327 8.5113 0.00000 328 8.5190 0.00000 329 8.5357 0.00000 330 8.6071 0.00000 331 8.6470 0.00000 332 8.6595 0.00000 333 8.6637 0.00000 334 8.6695 0.00000 335 8.6948 0.00000 336 8.7501 0.00000 337 8.7731 0.00000 338 8.7820 0.00000 339 8.7990 0.00000 340 8.8269 0.00000 341 8.8416 0.00000 342 8.8678 0.00000 343 8.8860 0.00000 344 9.0100 0.00000 345 9.0281 0.00000 346 9.0404 0.00000 347 9.0404 0.00000 348 9.0449 0.00000 349 9.0866 0.00000 350 9.1521 0.00000 351 9.1671 0.00000 352 9.2452 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0923 2.00000 2 -28.0922 2.00000 3 -27.7970 2.00000 4 -27.7970 2.00000 5 -27.5888 2.00000 6 -27.5888 2.00000 7 -27.5817 2.00000 8 -27.5817 2.00000 9 -23.4081 2.00000 10 -23.3998 2.00000 11 -23.3464 2.00000 12 -23.3411 2.00000 13 -23.1579 2.00000 14 -23.1488 2.00000 15 -23.0879 2.00000 16 -23.0828 2.00000 17 -20.0928 2.00000 18 -20.0658 2.00000 19 -19.8490 2.00000 20 -19.8084 2.00000 21 -19.7717 2.00000 22 -19.7690 2.00000 23 -19.7425 2.00000 24 -19.7178 2.00000 25 -19.7126 2.00000 26 -19.7028 2.00000 27 -19.6494 2.00000 28 -19.6482 2.00000 29 -19.6176 2.00000 30 -19.6169 2.00000 31 -19.5441 2.00000 32 -19.5423 2.00000 33 -19.5262 2.00000 34 -19.5232 2.00000 35 -19.5105 2.00000 36 -19.4986 2.00000 37 -19.2759 2.00000 38 -19.2465 2.00000 39 -19.2015 2.00000 40 -19.1901 2.00000 41 -19.1705 2.00000 42 -19.1567 2.00000 43 -19.1406 2.00000 44 -19.1335 2.00000 45 -19.1284 2.00000 46 -19.1279 2.00000 47 -19.0548 2.00000 48 -19.0448 2.00000 49 -19.0270 2.00000 50 -19.0197 2.00000 51 -19.0022 2.00000 52 -18.9613 2.00000 53 -18.9425 2.00000 54 -18.9378 2.00000 55 -18.9298 2.00000 56 -18.8927 2.00000 57 -18.8905 2.00000 58 -18.8875 2.00000 59 -18.8662 2.00000 60 -18.8495 2.00000 61 -18.8065 2.00000 62 -18.7879 2.00000 63 -13.4335 2.00000 64 -13.4333 2.00000 65 -13.0268 2.00000 66 -13.0261 2.00000 67 -12.8986 2.00000 68 -12.8981 2.00000 69 -12.7688 2.00000 70 -12.7683 2.00000 71 -11.6135 2.00000 72 -11.6131 2.00000 73 -11.5906 2.00000 74 -11.5898 2.00000 75 -11.5642 2.00000 76 -11.5641 2.00000 77 -11.3353 2.00000 78 -11.3353 2.00000 79 -11.2969 2.00000 80 -11.2959 2.00000 81 -11.2836 2.00000 82 -11.2829 2.00000 83 -11.1729 2.00000 84 -11.1727 2.00000 85 -11.1341 2.00000 86 -11.1340 2.00000 87 -11.1050 2.00000 88 -11.1049 2.00000 89 -11.0841 2.00000 90 -11.0837 2.00000 91 -11.0803 2.00000 92 -11.0801 2.00000 93 -11.0651 2.00000 94 -11.0650 2.00000 95 -9.4629 2.00000 96 -9.3600 2.00000 97 -9.2605 2.00000 98 -9.1414 2.00000 99 -9.0638 2.00000 100 -8.9308 2.00000 101 -8.8300 2.00000 102 -8.7051 2.00000 103 -8.0719 2.00000 104 -7.9975 2.00000 105 -7.7381 2.00000 106 -7.7027 2.00000 107 -7.6754 2.00000 108 -7.6753 2.00000 109 -7.6021 2.00000 110 -7.5989 2.00000 111 -7.5202 2.00000 112 -7.5042 2.00000 113 -7.4666 2.00000 114 -7.4577 2.00000 115 -7.4290 2.00000 116 -7.4147 2.00000 117 -7.3842 2.00000 118 -7.3809 2.00000 119 -7.3416 2.00000 120 -7.3345 2.00000 121 -7.2467 2.00000 122 -7.1990 2.00000 123 -7.1628 2.00000 124 -7.0961 2.00000 125 -7.0794 2.00000 126 -7.0056 2.00000 127 -6.9604 2.00000 128 -6.9327 2.00000 129 -6.7208 2.00000 130 -6.7174 2.00000 131 -6.7080 2.00000 132 -6.6302 2.00000 133 -6.5941 2.00000 134 -6.5563 2.00000 135 -6.5336 2.00000 136 -6.4910 2.00000 137 -6.4538 2.00000 138 -6.4202 2.00000 139 -6.3277 2.00000 140 -6.2762 2.00000 141 -6.2345 2.00000 142 -6.2131 2.00000 143 -6.1047 2.00000 144 -6.1014 2.00000 145 -5.9904 2.00000 146 -5.9588 2.00000 147 -5.7589 2.00000 148 -5.7297 2.00000 149 -5.3328 2.00000 150 -5.3205 2.00000 151 -5.1356 2.00000 152 -5.1078 2.00000 153 -5.0776 2.00000 154 -5.0317 2.00000 155 -4.9104 2.00000 156 -4.8967 2.00000 157 -4.7871 2.00000 158 -4.7514 2.00000 159 -4.6628 2.00000 160 -4.6243 2.00000 161 -4.4894 2.00000 162 -4.4618 2.00000 163 -4.4334 2.00000 164 -4.4150 2.00000 165 -4.3385 2.00000 166 -4.3371 2.00000 167 -4.1499 2.00000 168 -4.1233 2.00000 169 -3.8013 2.00000 170 -3.7298 2.00000 171 -3.6654 2.00000 172 -3.6026 2.00000 173 -3.5781 2.00000 174 -3.5553 2.00000 175 -3.5274 2.00000 176 -3.5263 2.00000 177 -3.4703 2.00000 178 -3.4665 2.00000 179 -3.4263 2.00000 180 -3.3964 2.00000 181 -3.3477 2.00000 182 -3.3331 2.00000 183 -3.2526 2.00000 184 -3.2510 2.00000 185 -3.2127 2.00000 186 -3.1963 2.00000 187 -3.1829 2.00000 188 -3.1476 2.00000 189 -3.1281 2.00000 190 -3.1059 2.00000 191 -3.0391 2.00000 192 -2.9952 2.00000 193 -2.9653 2.00000 194 -2.9313 2.00000 195 -2.9308 2.00000 196 -2.9143 2.00000 197 -2.8770 2.00000 198 -2.8699 2.00000 199 -2.8117 2.00000 200 -2.7645 2.00000 201 -2.7134 2.00000 202 -2.6889 2.00000 203 -2.6169 2.00000 204 -2.6042 2.00000 205 -2.5991 2.00000 206 -2.5896 2.00000 207 -2.5399 2.00000 208 -2.5245 2.00000 209 -2.4291 2.00000 210 -2.3975 2.00000 211 -2.3300 2.00000 212 -2.3243 2.00000 213 -2.2570 2.00000 214 -2.2448 2.00000 215 -2.1429 2.00000 216 -2.1421 2.00000 217 -2.1286 2.00000 218 -2.0533 2.00000 219 -2.0508 2.00000 220 -1.9796 2.00000 221 -1.9361 2.00000 222 -1.9191 2.00000 223 -1.8039 2.00000 224 -1.7955 2.00000 225 -1.7915 2.00000 226 -1.7769 2.00000 227 -1.7416 2.00000 228 -1.7350 2.00000 229 -1.6963 2.00000 230 -1.6334 2.00000 231 -1.6270 2.00000 232 -1.5302 2.00000 233 -1.5218 2.00000 234 -1.5094 2.00000 235 -1.4614 2.00000 236 -1.4558 2.00000 237 -1.3407 2.00000 238 -1.3047 2.00000 239 -1.2979 2.00000 240 -1.2792 2.00000 241 -1.2596 2.00000 242 -1.2347 2.00000 243 -1.2250 2.00000 244 -1.2106 2.00000 245 -1.1838 2.00000 246 -1.1586 2.00000 247 -1.1583 2.00000 248 -1.1332 2.00000 249 -1.1070 2.00000 250 -1.0959 2.00000 251 -1.0522 2.00000 252 -1.0401 2.00000 253 -1.0273 2.00000 254 -1.0095 2.00000 255 -0.9780 2.00000 256 -0.9717 2.00000 257 -0.9403 2.00000 258 -0.9293 2.00000 259 -0.9084 2.00000 260 -0.8943 2.00000 261 -0.8823 2.00000 262 -0.8602 2.00000 263 -0.8513 2.00000 264 -0.8318 2.00000 265 -0.8256 2.00000 266 -0.8011 2.00000 267 -0.7937 2.00000 268 -0.7919 2.00000 269 -0.7839 2.00000 270 -0.7725 2.00000 271 -0.7369 2.00000 272 -0.7305 2.00000 273 -0.6978 2.00000 274 -0.6779 2.00000 275 -0.6280 2.00000 276 -0.5744 2.00000 277 -0.5657 2.00000 278 -0.5293 2.00000 279 -0.4151 2.00000 280 -0.4030 2.00000 281 4.9596 0.00000 282 5.1764 0.00000 283 6.0713 0.00000 284 6.2022 0.00000 285 6.4868 0.00000 286 6.5818 0.00000 287 6.6233 0.00000 288 6.6553 0.00000 289 6.8221 0.00000 290 6.8993 0.00000 291 7.0762 0.00000 292 7.0920 0.00000 293 7.2123 0.00000 294 7.2368 0.00000 295 7.2728 0.00000 296 7.3039 0.00000 297 7.3420 0.00000 298 7.4485 0.00000 299 7.4550 0.00000 300 7.5237 0.00000 301 7.6220 0.00000 302 7.6558 0.00000 303 7.6827 0.00000 304 7.7169 0.00000 305 7.7251 0.00000 306 7.7662 0.00000 307 7.8370 0.00000 308 7.8799 0.00000 309 7.8931 0.00000 310 7.9242 0.00000 311 7.9449 0.00000 312 7.9755 0.00000 313 7.9952 0.00000 314 8.0691 0.00000 315 8.0793 0.00000 316 8.1263 0.00000 317 8.1437 0.00000 318 8.1461 0.00000 319 8.2071 0.00000 320 8.2366 0.00000 321 8.2792 0.00000 322 8.2855 0.00000 323 8.3641 0.00000 324 8.3734 0.00000 325 8.3916 0.00000 326 8.4273 0.00000 327 8.4508 0.00000 328 8.4683 0.00000 329 8.5188 0.00000 330 8.5321 0.00000 331 8.5804 0.00000 332 8.5967 0.00000 333 8.6421 0.00000 334 8.6507 0.00000 335 8.7227 0.00000 336 8.7274 0.00000 337 8.7500 0.00000 338 8.7982 0.00000 339 8.8409 0.00000 340 8.8837 0.00000 341 8.9230 0.00000 342 8.9273 0.00000 343 8.9538 0.00000 344 8.9567 0.00000 345 8.9741 0.00000 346 8.9887 0.00000 347 9.0701 0.00000 348 9.1349 0.00000 349 9.1549 0.00000 350 9.1636 0.00000 351 9.1918 0.00000 352 9.2044 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0923 2.00000 2 -28.0923 2.00000 3 -27.7970 2.00000 4 -27.7970 2.00000 5 -27.5888 2.00000 6 -27.5887 2.00000 7 -27.5818 2.00000 8 -27.5817 2.00000 9 -23.4073 2.00000 10 -23.4006 2.00000 11 -23.3473 2.00000 12 -23.3402 2.00000 13 -23.1584 2.00000 14 -23.1483 2.00000 15 -23.0874 2.00000 16 -23.0833 2.00000 17 -20.0929 2.00000 18 -20.0658 2.00000 19 -19.8485 2.00000 20 -19.8074 2.00000 21 -19.7705 2.00000 22 -19.7685 2.00000 23 -19.7433 2.00000 24 -19.7204 2.00000 25 -19.7202 2.00000 26 -19.6935 2.00000 27 -19.6520 2.00000 28 -19.6480 2.00000 29 -19.6194 2.00000 30 -19.6158 2.00000 31 -19.5465 2.00000 32 -19.5380 2.00000 33 -19.5262 2.00000 34 -19.5241 2.00000 35 -19.5107 2.00000 36 -19.4986 2.00000 37 -19.2712 2.00000 38 -19.2500 2.00000 39 -19.2079 2.00000 40 -19.1844 2.00000 41 -19.1734 2.00000 42 -19.1584 2.00000 43 -19.1410 2.00000 44 -19.1335 2.00000 45 -19.1292 2.00000 46 -19.1260 2.00000 47 -19.0492 2.00000 48 -19.0407 2.00000 49 -19.0234 2.00000 50 -19.0223 2.00000 51 -19.0114 2.00000 52 -18.9611 2.00000 53 -18.9431 2.00000 54 -18.9366 2.00000 55 -18.9300 2.00000 56 -18.8920 2.00000 57 -18.8896 2.00000 58 -18.8887 2.00000 59 -18.8655 2.00000 60 -18.8500 2.00000 61 -18.8070 2.00000 62 -18.7877 2.00000 63 -13.4341 2.00000 64 -13.4327 2.00000 65 -13.0275 2.00000 66 -13.0254 2.00000 67 -12.8992 2.00000 68 -12.8974 2.00000 69 -12.7706 2.00000 70 -12.7665 2.00000 71 -11.6138 2.00000 72 -11.6130 2.00000 73 -11.5903 2.00000 74 -11.5900 2.00000 75 -11.5643 2.00000 76 -11.5639 2.00000 77 -11.3355 2.00000 78 -11.3351 2.00000 79 -11.2970 2.00000 80 -11.2957 2.00000 81 -11.2836 2.00000 82 -11.2834 2.00000 83 -11.1769 2.00000 84 -11.1679 2.00000 85 -11.1373 2.00000 86 -11.1322 2.00000 87 -11.1068 2.00000 88 -11.1031 2.00000 89 -11.0855 2.00000 90 -11.0813 2.00000 91 -11.0809 2.00000 92 -11.0803 2.00000 93 -11.0651 2.00000 94 -11.0650 2.00000 95 -9.4857 2.00000 96 -9.2934 2.00000 97 -9.2673 2.00000 98 -9.1291 2.00000 99 -9.1155 2.00000 100 -8.9080 2.00000 101 -8.9035 2.00000 102 -8.6443 2.00000 103 -8.0713 2.00000 104 -8.0018 2.00000 105 -7.7335 2.00000 106 -7.7080 2.00000 107 -7.6934 2.00000 108 -7.6695 2.00000 109 -7.6229 2.00000 110 -7.5855 2.00000 111 -7.5166 2.00000 112 -7.4973 2.00000 113 -7.4579 2.00000 114 -7.4406 2.00000 115 -7.4330 2.00000 116 -7.4323 2.00000 117 -7.3836 2.00000 118 -7.3589 2.00000 119 -7.3310 2.00000 120 -7.3276 2.00000 121 -7.2403 2.00000 122 -7.2280 2.00000 123 -7.2204 2.00000 124 -7.0964 2.00000 125 -7.0409 2.00000 126 -6.9848 2.00000 127 -6.9724 2.00000 128 -6.8910 2.00000 129 -6.8160 2.00000 130 -6.7701 2.00000 131 -6.6165 2.00000 132 -6.6005 2.00000 133 -6.5969 2.00000 134 -6.5555 2.00000 135 -6.5258 2.00000 136 -6.5021 2.00000 137 -6.4584 2.00000 138 -6.4352 2.00000 139 -6.3409 2.00000 140 -6.2639 2.00000 141 -6.2333 2.00000 142 -6.2061 2.00000 143 -6.1128 2.00000 144 -6.0976 2.00000 145 -5.9991 2.00000 146 -5.9473 2.00000 147 -5.7506 2.00000 148 -5.7393 2.00000 149 -5.3640 2.00000 150 -5.2753 2.00000 151 -5.1448 2.00000 152 -5.1245 2.00000 153 -5.0493 2.00000 154 -5.0456 2.00000 155 -4.9381 2.00000 156 -4.8736 2.00000 157 -4.7840 2.00000 158 -4.7283 2.00000 159 -4.6763 2.00000 160 -4.6266 2.00000 161 -4.5181 2.00000 162 -4.4606 2.00000 163 -4.4244 2.00000 164 -4.3968 2.00000 165 -4.3455 2.00000 166 -4.3438 2.00000 167 -4.1522 2.00000 168 -4.1210 2.00000 169 -3.8170 2.00000 170 -3.7007 2.00000 171 -3.6905 2.00000 172 -3.6117 2.00000 173 -3.5606 2.00000 174 -3.5515 2.00000 175 -3.5361 2.00000 176 -3.5150 2.00000 177 -3.4890 2.00000 178 -3.4347 2.00000 179 -3.4207 2.00000 180 -3.4115 2.00000 181 -3.3796 2.00000 182 -3.3001 2.00000 183 -3.2650 2.00000 184 -3.2632 2.00000 185 -3.2092 2.00000 186 -3.1963 2.00000 187 -3.1610 2.00000 188 -3.1530 2.00000 189 -3.1459 2.00000 190 -3.0883 2.00000 191 -3.0248 2.00000 192 -3.0237 2.00000 193 -2.9703 2.00000 194 -2.9627 2.00000 195 -2.8945 2.00000 196 -2.8937 2.00000 197 -2.8936 2.00000 198 -2.8579 2.00000 199 -2.7749 2.00000 200 -2.7691 2.00000 201 -2.7218 2.00000 202 -2.6700 2.00000 203 -2.6206 2.00000 204 -2.6098 2.00000 205 -2.6083 2.00000 206 -2.5888 2.00000 207 -2.5711 2.00000 208 -2.4997 2.00000 209 -2.4289 2.00000 210 -2.4043 2.00000 211 -2.3704 2.00000 212 -2.2847 2.00000 213 -2.2531 2.00000 214 -2.2368 2.00000 215 -2.1741 2.00000 216 -2.1344 2.00000 217 -2.1311 2.00000 218 -2.0680 2.00000 219 -2.0027 2.00000 220 -1.9474 2.00000 221 -1.9315 2.00000 222 -1.9148 2.00000 223 -1.8754 2.00000 224 -1.8115 2.00000 225 -1.7853 2.00000 226 -1.7812 2.00000 227 -1.7381 2.00000 228 -1.7266 2.00000 229 -1.7031 2.00000 230 -1.6408 2.00000 231 -1.6129 2.00000 232 -1.5285 2.00000 233 -1.5200 2.00000 234 -1.5085 2.00000 235 -1.4715 2.00000 236 -1.4415 2.00000 237 -1.3309 2.00000 238 -1.3212 2.00000 239 -1.2946 2.00000 240 -1.2811 2.00000 241 -1.2802 2.00000 242 -1.2412 2.00000 243 -1.2100 2.00000 244 -1.2049 2.00000 245 -1.1984 2.00000 246 -1.1693 2.00000 247 -1.1638 2.00000 248 -1.1140 2.00000 249 -1.1028 2.00000 250 -1.0708 2.00000 251 -1.0465 2.00000 252 -1.0383 2.00000 253 -1.0073 2.00000 254 -0.9988 2.00000 255 -0.9975 2.00000 256 -0.9829 2.00000 257 -0.9545 2.00000 258 -0.9257 2.00000 259 -0.8995 2.00000 260 -0.8944 2.00000 261 -0.8926 2.00000 262 -0.8692 2.00000 263 -0.8626 2.00000 264 -0.8415 2.00000 265 -0.8376 2.00000 266 -0.8114 2.00000 267 -0.8084 2.00000 268 -0.7844 2.00000 269 -0.7520 2.00000 270 -0.7432 2.00000 271 -0.7417 2.00000 272 -0.7180 2.00000 273 -0.7153 2.00000 274 -0.6816 2.00000 275 -0.6298 2.00000 276 -0.5858 2.00000 277 -0.5622 2.00000 278 -0.5345 2.00000 279 -0.4079 2.00000 280 -0.3981 2.00000 281 5.1490 0.00000 282 5.3574 0.00000 283 5.4519 0.00000 284 6.0537 0.00000 285 6.4567 0.00000 286 6.6118 0.00000 287 6.7893 0.00000 288 6.8189 0.00000 289 6.9216 0.00000 290 6.9524 0.00000 291 7.0644 0.00000 292 7.1341 0.00000 293 7.2706 0.00000 294 7.2769 0.00000 295 7.3154 0.00000 296 7.3363 0.00000 297 7.3387 0.00000 298 7.4381 0.00000 299 7.4431 0.00000 300 7.4789 0.00000 301 7.5071 0.00000 302 7.6755 0.00000 303 7.7138 0.00000 304 7.7425 0.00000 305 7.7660 0.00000 306 7.7982 0.00000 307 7.8072 0.00000 308 7.8616 0.00000 309 7.8812 0.00000 310 7.8856 0.00000 311 7.9469 0.00000 312 7.9785 0.00000 313 7.9796 0.00000 314 8.0163 0.00000 315 8.0761 0.00000 316 8.0781 0.00000 317 8.1346 0.00000 318 8.1863 0.00000 319 8.2248 0.00000 320 8.2290 0.00000 321 8.2291 0.00000 322 8.2758 0.00000 323 8.3316 0.00000 324 8.3784 0.00000 325 8.4072 0.00000 326 8.4484 0.00000 327 8.4497 0.00000 328 8.5227 0.00000 329 8.5231 0.00000 330 8.5852 0.00000 331 8.5921 0.00000 332 8.6282 0.00000 333 8.6287 0.00000 334 8.6688 0.00000 335 8.6896 0.00000 336 8.7013 0.00000 337 8.7734 0.00000 338 8.7942 0.00000 339 8.7949 0.00000 340 8.8206 0.00000 341 8.8233 0.00000 342 8.8350 0.00000 343 8.9069 0.00000 344 8.9236 0.00000 345 8.9839 0.00000 346 8.9874 0.00000 347 9.0172 0.00000 348 9.1559 0.00000 349 9.1623 0.00000 350 9.1890 0.00000 351 9.2181 0.00000 352 9.2304 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0923 2.00000 2 -28.0922 2.00000 3 -27.7970 2.00000 4 -27.7970 2.00000 5 -27.5888 2.00000 6 -27.5887 2.00000 7 -27.5818 2.00000 8 -27.5817 2.00000 9 -23.4086 2.00000 10 -23.3985 2.00000 11 -23.3453 2.00000 12 -23.3418 2.00000 13 -23.1577 2.00000 14 -23.1497 2.00000 15 -23.0886 2.00000 16 -23.0823 2.00000 17 -20.0865 2.00000 18 -20.0739 2.00000 19 -19.8643 2.00000 20 -19.7915 2.00000 21 -19.7790 2.00000 22 -19.7636 2.00000 23 -19.7418 2.00000 24 -19.7196 2.00000 25 -19.7094 2.00000 26 -19.6972 2.00000 27 -19.6495 2.00000 28 -19.6452 2.00000 29 -19.6176 2.00000 30 -19.6175 2.00000 31 -19.5500 2.00000 32 -19.5401 2.00000 33 -19.5358 2.00000 34 -19.5303 2.00000 35 -19.5085 2.00000 36 -19.4832 2.00000 37 -19.2770 2.00000 38 -19.2408 2.00000 39 -19.1969 2.00000 40 -19.1966 2.00000 41 -19.1680 2.00000 42 -19.1543 2.00000 43 -19.1384 2.00000 44 -19.1338 2.00000 45 -19.1287 2.00000 46 -19.1199 2.00000 47 -19.0568 2.00000 48 -19.0528 2.00000 49 -19.0402 2.00000 50 -19.0086 2.00000 51 -19.0037 2.00000 52 -18.9590 2.00000 53 -18.9460 2.00000 54 -18.9398 2.00000 55 -18.9299 2.00000 56 -18.8932 2.00000 57 -18.8923 2.00000 58 -18.8892 2.00000 59 -18.8672 2.00000 60 -18.8480 2.00000 61 -18.8057 2.00000 62 -18.7878 2.00000 63 -13.4377 2.00000 64 -13.4368 2.00000 65 -13.0206 2.00000 66 -13.0195 2.00000 67 -12.8998 2.00000 68 -12.8965 2.00000 69 -12.7710 2.00000 70 -12.7657 2.00000 71 -11.6142 2.00000 72 -11.6134 2.00000 73 -11.5913 2.00000 74 -11.5896 2.00000 75 -11.5673 2.00000 76 -11.5667 2.00000 77 -11.3358 2.00000 78 -11.3355 2.00000 79 -11.2981 2.00000 80 -11.2943 2.00000 81 -11.2839 2.00000 82 -11.2824 2.00000 83 -11.1779 2.00000 84 -11.1694 2.00000 85 -11.1377 2.00000 86 -11.1306 2.00000 87 -11.1067 2.00000 88 -11.1032 2.00000 89 -11.0840 2.00000 90 -11.0820 2.00000 91 -11.0810 2.00000 92 -11.0808 2.00000 93 -11.0652 2.00000 94 -11.0639 2.00000 95 -9.4204 2.00000 96 -9.2307 2.00000 97 -9.2248 2.00000 98 -9.2162 2.00000 99 -9.0363 2.00000 100 -8.9660 2.00000 101 -8.9424 2.00000 102 -8.7613 2.00000 103 -8.0421 2.00000 104 -8.0335 2.00000 105 -7.7839 2.00000 106 -7.7102 2.00000 107 -7.7030 2.00000 108 -7.6911 2.00000 109 -7.5578 2.00000 110 -7.5329 2.00000 111 -7.5317 2.00000 112 -7.5184 2.00000 113 -7.5108 2.00000 114 -7.4497 2.00000 115 -7.4450 2.00000 116 -7.4357 2.00000 117 -7.4214 2.00000 118 -7.3609 2.00000 119 -7.3587 2.00000 120 -7.2898 2.00000 121 -7.2304 2.00000 122 -7.1834 2.00000 123 -7.1607 2.00000 124 -7.1412 2.00000 125 -7.0611 2.00000 126 -6.9551 2.00000 127 -6.8975 2.00000 128 -6.8955 2.00000 129 -6.7429 2.00000 130 -6.7415 2.00000 131 -6.6896 2.00000 132 -6.6386 2.00000 133 -6.5695 2.00000 134 -6.5547 2.00000 135 -6.5484 2.00000 136 -6.4937 2.00000 137 -6.3745 2.00000 138 -6.3521 2.00000 139 -6.3448 2.00000 140 -6.2987 2.00000 141 -6.2958 2.00000 142 -6.1806 2.00000 143 -6.1652 2.00000 144 -6.1432 2.00000 145 -5.9708 2.00000 146 -5.9698 2.00000 147 -5.7581 2.00000 148 -5.7148 2.00000 149 -5.3461 2.00000 150 -5.2853 2.00000 151 -5.1260 2.00000 152 -5.0844 2.00000 153 -5.0483 2.00000 154 -5.0416 2.00000 155 -4.9808 2.00000 156 -4.8758 2.00000 157 -4.8250 2.00000 158 -4.6975 2.00000 159 -4.6182 2.00000 160 -4.5996 2.00000 161 -4.5523 2.00000 162 -4.4842 2.00000 163 -4.4459 2.00000 164 -4.3914 2.00000 165 -4.3407 2.00000 166 -4.3006 2.00000 167 -4.2210 2.00000 168 -4.1987 2.00000 169 -3.7781 2.00000 170 -3.7737 2.00000 171 -3.7138 2.00000 172 -3.5990 2.00000 173 -3.5814 2.00000 174 -3.5576 2.00000 175 -3.4791 2.00000 176 -3.4428 2.00000 177 -3.4171 2.00000 178 -3.4117 2.00000 179 -3.3891 2.00000 180 -3.3642 2.00000 181 -3.3120 2.00000 182 -3.2883 2.00000 183 -3.2396 2.00000 184 -3.2092 2.00000 185 -3.2042 2.00000 186 -3.1831 2.00000 187 -3.1482 2.00000 188 -3.1433 2.00000 189 -3.1188 2.00000 190 -3.0925 2.00000 191 -3.0777 2.00000 192 -3.0554 2.00000 193 -2.9786 2.00000 194 -2.9582 2.00000 195 -2.9509 2.00000 196 -2.8890 2.00000 197 -2.8697 2.00000 198 -2.8604 2.00000 199 -2.8364 2.00000 200 -2.8333 2.00000 201 -2.7432 2.00000 202 -2.6704 2.00000 203 -2.6703 2.00000 204 -2.6545 2.00000 205 -2.6530 2.00000 206 -2.6263 2.00000 207 -2.5856 2.00000 208 -2.5571 2.00000 209 -2.4066 2.00000 210 -2.3912 2.00000 211 -2.3229 2.00000 212 -2.2860 2.00000 213 -2.2705 2.00000 214 -2.2569 2.00000 215 -2.2082 2.00000 216 -2.1769 2.00000 217 -2.1330 2.00000 218 -1.9965 2.00000 219 -1.9596 2.00000 220 -1.9356 2.00000 221 -1.9132 2.00000 222 -1.8699 2.00000 223 -1.8331 2.00000 224 -1.7963 2.00000 225 -1.7722 2.00000 226 -1.7692 2.00000 227 -1.7673 2.00000 228 -1.7040 2.00000 229 -1.6276 2.00000 230 -1.6136 2.00000 231 -1.6044 2.00000 232 -1.5977 2.00000 233 -1.5412 2.00000 234 -1.5390 2.00000 235 -1.4980 2.00000 236 -1.4599 2.00000 237 -1.3377 2.00000 238 -1.3134 2.00000 239 -1.3047 2.00000 240 -1.2581 2.00000 241 -1.2572 2.00000 242 -1.2356 2.00000 243 -1.2119 2.00000 244 -1.1951 2.00000 245 -1.1913 2.00000 246 -1.1666 2.00000 247 -1.1244 2.00000 248 -1.1118 2.00000 249 -1.1095 2.00000 250 -1.0974 2.00000 251 -1.0780 2.00000 252 -1.0384 2.00000 253 -0.9896 2.00000 254 -0.9827 2.00000 255 -0.9809 2.00000 256 -0.9780 2.00000 257 -0.9613 2.00000 258 -0.9342 2.00000 259 -0.9275 2.00000 260 -0.9112 2.00000 261 -0.9064 2.00000 262 -0.8816 2.00000 263 -0.8625 2.00000 264 -0.8571 2.00000 265 -0.8364 2.00000 266 -0.8213 2.00000 267 -0.8199 2.00000 268 -0.8171 2.00000 269 -0.7905 2.00000 270 -0.7806 2.00000 271 -0.7729 2.00000 272 -0.6957 2.00000 273 -0.6899 2.00000 274 -0.6716 2.00000 275 -0.6092 2.00000 276 -0.5798 2.00000 277 -0.5757 2.00000 278 -0.5550 2.00000 279 -0.4126 2.00000 280 -0.3807 2.00000 281 5.1943 0.00000 282 5.4276 0.00000 283 6.1576 0.00000 284 6.1959 0.00000 285 6.2279 0.00000 286 6.4344 0.00000 287 6.7522 0.00000 288 6.7725 0.00000 289 6.8175 0.00000 290 6.8263 0.00000 291 6.9293 0.00000 292 7.0289 0.00000 293 7.0422 0.00000 294 7.1130 0.00000 295 7.1547 0.00000 296 7.2395 0.00000 297 7.3337 0.00000 298 7.3421 0.00000 299 7.3549 0.00000 300 7.5577 0.00000 301 7.5751 0.00000 302 7.6140 0.00000 303 7.6907 0.00000 304 7.6927 0.00000 305 7.7311 0.00000 306 7.7597 0.00000 307 7.7807 0.00000 308 7.8055 0.00000 309 7.9574 0.00000 310 7.9696 0.00000 311 7.9788 0.00000 312 8.0126 0.00000 313 8.0190 0.00000 314 8.0464 0.00000 315 8.0784 0.00000 316 8.1237 0.00000 317 8.1973 0.00000 318 8.2061 0.00000 319 8.2091 0.00000 320 8.2436 0.00000 321 8.2766 0.00000 322 8.3097 0.00000 323 8.3726 0.00000 324 8.4274 0.00000 325 8.4497 0.00000 326 8.4692 0.00000 327 8.5334 0.00000 328 8.5364 0.00000 329 8.5590 0.00000 330 8.6267 0.00000 331 8.6493 0.00000 332 8.7055 0.00000 333 8.7375 0.00000 334 8.7485 0.00000 335 8.8111 0.00000 336 8.8168 0.00000 337 8.8310 0.00000 338 8.8537 0.00000 339 8.8590 0.00000 340 8.8616 0.00000 341 8.8691 0.00000 342 8.8985 0.00000 343 8.9092 0.00000 344 8.9370 0.00000 345 8.9785 0.00000 346 9.0320 0.00000 347 9.0571 0.00000 348 9.0617 0.00000 349 9.0920 0.00000 350 9.1094 0.00000 351 9.1618 0.00000 352 9.1991 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0923 2.00000 2 -28.0922 2.00000 3 -27.7970 2.00000 4 -27.7970 2.00000 5 -27.5888 2.00000 6 -27.5888 2.00000 7 -27.5818 2.00000 8 -27.5818 2.00000 9 -23.4078 2.00000 10 -23.3994 2.00000 11 -23.3463 2.00000 12 -23.3409 2.00000 13 -23.1582 2.00000 14 -23.1492 2.00000 15 -23.0881 2.00000 16 -23.0829 2.00000 17 -20.0866 2.00000 18 -20.0740 2.00000 19 -19.8650 2.00000 20 -19.7917 2.00000 21 -19.7701 2.00000 22 -19.7701 2.00000 23 -19.7451 2.00000 24 -19.7123 2.00000 25 -19.7111 2.00000 26 -19.7008 2.00000 27 -19.6492 2.00000 28 -19.6475 2.00000 29 -19.6181 2.00000 30 -19.6180 2.00000 31 -19.5467 2.00000 32 -19.5443 2.00000 33 -19.5337 2.00000 34 -19.5305 2.00000 35 -19.5078 2.00000 36 -19.4838 2.00000 37 -19.2724 2.00000 38 -19.2463 2.00000 39 -19.2018 2.00000 40 -19.1904 2.00000 41 -19.1698 2.00000 42 -19.1558 2.00000 43 -19.1402 2.00000 44 -19.1319 2.00000 45 -19.1288 2.00000 46 -19.1207 2.00000 47 -19.0488 2.00000 48 -19.0463 2.00000 49 -19.0352 2.00000 50 -19.0339 2.00000 51 -18.9956 2.00000 52 -18.9590 2.00000 53 -18.9453 2.00000 54 -18.9404 2.00000 55 -18.9303 2.00000 56 -18.8930 2.00000 57 -18.8922 2.00000 58 -18.8892 2.00000 59 -18.8661 2.00000 60 -18.8491 2.00000 61 -18.8061 2.00000 62 -18.7878 2.00000 63 -13.4372 2.00000 64 -13.4372 2.00000 65 -13.0203 2.00000 66 -13.0197 2.00000 67 -12.8983 2.00000 68 -12.8979 2.00000 69 -12.7683 2.00000 70 -12.7682 2.00000 71 -11.6140 2.00000 72 -11.6137 2.00000 73 -11.5908 2.00000 74 -11.5901 2.00000 75 -11.5671 2.00000 76 -11.5668 2.00000 77 -11.3357 2.00000 78 -11.3356 2.00000 79 -11.2970 2.00000 80 -11.2960 2.00000 81 -11.2836 2.00000 82 -11.2828 2.00000 83 -11.1740 2.00000 84 -11.1737 2.00000 85 -11.1340 2.00000 86 -11.1340 2.00000 87 -11.1049 2.00000 88 -11.1048 2.00000 89 -11.0834 2.00000 90 -11.0830 2.00000 91 -11.0809 2.00000 92 -11.0808 2.00000 93 -11.0646 2.00000 94 -11.0645 2.00000 95 -9.4224 2.00000 96 -9.2285 2.00000 97 -9.2199 2.00000 98 -9.2087 2.00000 99 -9.0416 2.00000 100 -8.9761 2.00000 101 -8.9464 2.00000 102 -8.7542 2.00000 103 -8.0417 2.00000 104 -8.0338 2.00000 105 -7.7906 2.00000 106 -7.7191 2.00000 107 -7.7000 2.00000 108 -7.6607 2.00000 109 -7.5879 2.00000 110 -7.5593 2.00000 111 -7.5266 2.00000 112 -7.5262 2.00000 113 -7.4931 2.00000 114 -7.4592 2.00000 115 -7.4373 2.00000 116 -7.4132 2.00000 117 -7.4016 2.00000 118 -7.3778 2.00000 119 -7.3370 2.00000 120 -7.2849 2.00000 121 -7.2290 2.00000 122 -7.1841 2.00000 123 -7.1718 2.00000 124 -7.1608 2.00000 125 -7.0672 2.00000 126 -6.9479 2.00000 127 -6.8972 2.00000 128 -6.8908 2.00000 129 -6.7377 2.00000 130 -6.7343 2.00000 131 -6.7162 2.00000 132 -6.6515 2.00000 133 -6.5553 2.00000 134 -6.5513 2.00000 135 -6.5391 2.00000 136 -6.5186 2.00000 137 -6.3604 2.00000 138 -6.3559 2.00000 139 -6.3176 2.00000 140 -6.3107 2.00000 141 -6.2941 2.00000 142 -6.1694 2.00000 143 -6.1679 2.00000 144 -6.1610 2.00000 145 -5.9805 2.00000 146 -5.9571 2.00000 147 -5.7483 2.00000 148 -5.7263 2.00000 149 -5.3236 2.00000 150 -5.2979 2.00000 151 -5.1172 2.00000 152 -5.0979 2.00000 153 -5.0565 2.00000 154 -5.0522 2.00000 155 -4.9333 2.00000 156 -4.9301 2.00000 157 -4.7732 2.00000 158 -4.7390 2.00000 159 -4.6146 2.00000 160 -4.6119 2.00000 161 -4.5031 2.00000 162 -4.4894 2.00000 163 -4.4421 2.00000 164 -4.4260 2.00000 165 -4.3362 2.00000 166 -4.3098 2.00000 167 -4.2306 2.00000 168 -4.1936 2.00000 169 -3.7785 2.00000 170 -3.7767 2.00000 171 -3.7006 2.00000 172 -3.5952 2.00000 173 -3.5827 2.00000 174 -3.5577 2.00000 175 -3.4901 2.00000 176 -3.4493 2.00000 177 -3.4142 2.00000 178 -3.4112 2.00000 179 -3.3779 2.00000 180 -3.3715 2.00000 181 -3.3371 2.00000 182 -3.2580 2.00000 183 -3.2266 2.00000 184 -3.2154 2.00000 185 -3.1867 2.00000 186 -3.1823 2.00000 187 -3.1606 2.00000 188 -3.1565 2.00000 189 -3.1296 2.00000 190 -3.0816 2.00000 191 -3.0713 2.00000 192 -3.0544 2.00000 193 -2.9716 2.00000 194 -2.9420 2.00000 195 -2.9297 2.00000 196 -2.8922 2.00000 197 -2.8657 2.00000 198 -2.8411 2.00000 199 -2.8361 2.00000 200 -2.8336 2.00000 201 -2.7505 2.00000 202 -2.7432 2.00000 203 -2.6678 2.00000 204 -2.6610 2.00000 205 -2.6317 2.00000 206 -2.6138 2.00000 207 -2.5914 2.00000 208 -2.5724 2.00000 209 -2.3972 2.00000 210 -2.3712 2.00000 211 -2.3171 2.00000 212 -2.3090 2.00000 213 -2.2718 2.00000 214 -2.2282 2.00000 215 -2.2275 2.00000 216 -2.1755 2.00000 217 -2.1257 2.00000 218 -2.0131 2.00000 219 -1.9763 2.00000 220 -1.9290 2.00000 221 -1.9143 2.00000 222 -1.8762 2.00000 223 -1.8160 2.00000 224 -1.7961 2.00000 225 -1.7924 2.00000 226 -1.7858 2.00000 227 -1.7562 2.00000 228 -1.7212 2.00000 229 -1.6183 2.00000 230 -1.6104 2.00000 231 -1.5976 2.00000 232 -1.5976 2.00000 233 -1.5597 2.00000 234 -1.5206 2.00000 235 -1.4712 2.00000 236 -1.4570 2.00000 237 -1.3394 2.00000 238 -1.2987 2.00000 239 -1.2933 2.00000 240 -1.2880 2.00000 241 -1.2734 2.00000 242 -1.2293 2.00000 243 -1.2207 2.00000 244 -1.2036 2.00000 245 -1.1864 2.00000 246 -1.1659 2.00000 247 -1.1426 2.00000 248 -1.1175 2.00000 249 -1.1163 2.00000 250 -1.0668 2.00000 251 -1.0614 2.00000 252 -1.0461 2.00000 253 -1.0215 2.00000 254 -0.9984 2.00000 255 -0.9830 2.00000 256 -0.9759 2.00000 257 -0.9602 2.00000 258 -0.9150 2.00000 259 -0.9025 2.00000 260 -0.8911 2.00000 261 -0.8718 2.00000 262 -0.8661 2.00000 263 -0.8502 2.00000 264 -0.8460 2.00000 265 -0.8397 2.00000 266 -0.8318 2.00000 267 -0.8287 2.00000 268 -0.8287 2.00000 269 -0.8090 2.00000 270 -0.8043 2.00000 271 -0.7518 2.00000 272 -0.7311 2.00000 273 -0.6879 2.00000 274 -0.6728 2.00000 275 -0.6370 2.00000 276 -0.5782 2.00000 277 -0.5665 2.00000 278 -0.5237 2.00000 279 -0.4107 2.00000 280 -0.4008 2.00000 281 5.3534 0.00000 282 5.7035 0.00000 283 5.7553 0.00000 284 5.8029 0.00000 285 6.3510 0.00000 286 6.4566 0.00000 287 6.6061 0.00000 288 6.7157 0.00000 289 6.8563 0.00000 290 6.8846 0.00000 291 7.0537 0.00000 292 7.0716 0.00000 293 7.1242 0.00000 294 7.1552 0.00000 295 7.1967 0.00000 296 7.2889 0.00000 297 7.3396 0.00000 298 7.4117 0.00000 299 7.4725 0.00000 300 7.5026 0.00000 301 7.5353 0.00000 302 7.6151 0.00000 303 7.6182 0.00000 304 7.7220 0.00000 305 7.7804 0.00000 306 7.7863 0.00000 307 7.8682 0.00000 308 7.8775 0.00000 309 7.8895 0.00000 310 7.9233 0.00000 311 7.9363 0.00000 312 8.0073 0.00000 313 8.0083 0.00000 314 8.0499 0.00000 315 8.0976 0.00000 316 8.1257 0.00000 317 8.1415 0.00000 318 8.1483 0.00000 319 8.1650 0.00000 320 8.2371 0.00000 321 8.3333 0.00000 322 8.3776 0.00000 323 8.3963 0.00000 324 8.4323 0.00000 325 8.4340 0.00000 326 8.4562 0.00000 327 8.4570 0.00000 328 8.5205 0.00000 329 8.5479 0.00000 330 8.5787 0.00000 331 8.5948 0.00000 332 8.6300 0.00000 333 8.6302 0.00000 334 8.7203 0.00000 335 8.7425 0.00000 336 8.7595 0.00000 337 8.7883 0.00000 338 8.7954 0.00000 339 8.8283 0.00000 340 8.8575 0.00000 341 8.9135 0.00000 342 8.9307 0.00000 343 8.9967 0.00000 344 8.9992 0.00000 345 9.0637 0.00000 346 9.0700 0.00000 347 9.0945 0.00000 348 9.1086 0.00000 349 9.1173 0.00000 350 9.1678 0.00000 351 9.2121 0.00000 352 9.2377 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0922 2.00000 2 -28.0922 2.00000 3 -27.7970 2.00000 4 -27.7970 2.00000 5 -27.5888 2.00000 6 -27.5887 2.00000 7 -27.5818 2.00000 8 -27.5817 2.00000 9 -23.4069 2.00000 10 -23.4003 2.00000 11 -23.3472 2.00000 12 -23.3400 2.00000 13 -23.1588 2.00000 14 -23.1486 2.00000 15 -23.0876 2.00000 16 -23.0835 2.00000 17 -20.0867 2.00000 18 -20.0740 2.00000 19 -19.8647 2.00000 20 -19.7895 2.00000 21 -19.7723 2.00000 22 -19.7644 2.00000 23 -19.7501 2.00000 24 -19.7186 2.00000 25 -19.7138 2.00000 26 -19.6912 2.00000 27 -19.6498 2.00000 28 -19.6482 2.00000 29 -19.6204 2.00000 30 -19.6166 2.00000 31 -19.5476 2.00000 32 -19.5423 2.00000 33 -19.5372 2.00000 34 -19.5281 2.00000 35 -19.5071 2.00000 36 -19.4842 2.00000 37 -19.2668 2.00000 38 -19.2502 2.00000 39 -19.2088 2.00000 40 -19.1843 2.00000 41 -19.1719 2.00000 42 -19.1571 2.00000 43 -19.1413 2.00000 44 -19.1297 2.00000 45 -19.1290 2.00000 46 -19.1220 2.00000 47 -19.0481 2.00000 48 -19.0443 2.00000 49 -19.0371 2.00000 50 -19.0155 2.00000 51 -19.0114 2.00000 52 -18.9585 2.00000 53 -18.9459 2.00000 54 -18.9415 2.00000 55 -18.9307 2.00000 56 -18.8926 2.00000 57 -18.8916 2.00000 58 -18.8893 2.00000 59 -18.8644 2.00000 60 -18.8503 2.00000 61 -18.8064 2.00000 62 -18.7877 2.00000 63 -13.4377 2.00000 64 -13.4367 2.00000 65 -13.0200 2.00000 66 -13.0200 2.00000 67 -12.8992 2.00000 68 -12.8968 2.00000 69 -12.7709 2.00000 70 -12.7656 2.00000 71 -11.6140 2.00000 72 -11.6139 2.00000 73 -11.5920 2.00000 74 -11.5889 2.00000 75 -11.5671 2.00000 76 -11.5668 2.00000 77 -11.3359 2.00000 78 -11.3354 2.00000 79 -11.2973 2.00000 80 -11.2956 2.00000 81 -11.2834 2.00000 82 -11.2834 2.00000 83 -11.1784 2.00000 84 -11.1686 2.00000 85 -11.1372 2.00000 86 -11.1320 2.00000 87 -11.1072 2.00000 88 -11.1027 2.00000 89 -11.0843 2.00000 90 -11.0816 2.00000 91 -11.0816 2.00000 92 -11.0805 2.00000 93 -11.0652 2.00000 94 -11.0639 2.00000 95 -9.4238 2.00000 96 -9.2246 2.00000 97 -9.2190 2.00000 98 -9.1978 2.00000 99 -9.0510 2.00000 100 -8.9782 2.00000 101 -8.9549 2.00000 102 -8.7477 2.00000 103 -8.0420 2.00000 104 -8.0346 2.00000 105 -7.7965 2.00000 106 -7.7259 2.00000 107 -7.6876 2.00000 108 -7.6396 2.00000 109 -7.6098 2.00000 110 -7.5567 2.00000 111 -7.5540 2.00000 112 -7.5055 2.00000 113 -7.4671 2.00000 114 -7.4645 2.00000 115 -7.4638 2.00000 116 -7.4181 2.00000 117 -7.3891 2.00000 118 -7.3816 2.00000 119 -7.3008 2.00000 120 -7.2768 2.00000 121 -7.2393 2.00000 122 -7.1978 2.00000 123 -7.1808 2.00000 124 -7.1803 2.00000 125 -7.0587 2.00000 126 -6.9438 2.00000 127 -6.8806 2.00000 128 -6.8747 2.00000 129 -6.7569 2.00000 130 -6.7526 2.00000 131 -6.7192 2.00000 132 -6.6198 2.00000 133 -6.6034 2.00000 134 -6.5881 2.00000 135 -6.5212 2.00000 136 -6.4839 2.00000 137 -6.3586 2.00000 138 -6.3328 2.00000 139 -6.3274 2.00000 140 -6.3093 2.00000 141 -6.2902 2.00000 142 -6.1956 2.00000 143 -6.1664 2.00000 144 -6.1441 2.00000 145 -5.9944 2.00000 146 -5.9405 2.00000 147 -5.7412 2.00000 148 -5.7386 2.00000 149 -5.3413 2.00000 150 -5.2497 2.00000 151 -5.1215 2.00000 152 -5.1054 2.00000 153 -5.0857 2.00000 154 -5.0285 2.00000 155 -4.9612 2.00000 156 -4.9222 2.00000 157 -4.7973 2.00000 158 -4.6863 2.00000 159 -4.6627 2.00000 160 -4.5811 2.00000 161 -4.4919 2.00000 162 -4.4846 2.00000 163 -4.4761 2.00000 164 -4.4185 2.00000 165 -4.3293 2.00000 166 -4.3177 2.00000 167 -4.2316 2.00000 168 -4.1992 2.00000 169 -3.7776 2.00000 170 -3.7733 2.00000 171 -3.7157 2.00000 172 -3.6186 2.00000 173 -3.5630 2.00000 174 -3.5283 2.00000 175 -3.4860 2.00000 176 -3.4352 2.00000 177 -3.4196 2.00000 178 -3.3889 2.00000 179 -3.3885 2.00000 180 -3.3804 2.00000 181 -3.3004 2.00000 182 -3.2921 2.00000 183 -3.2627 2.00000 184 -3.2101 2.00000 185 -3.2059 2.00000 186 -3.1656 2.00000 187 -3.1330 2.00000 188 -3.1282 2.00000 189 -3.1010 2.00000 190 -3.0963 2.00000 191 -3.0847 2.00000 192 -3.0581 2.00000 193 -2.9991 2.00000 194 -2.9678 2.00000 195 -2.9439 2.00000 196 -2.8839 2.00000 197 -2.8767 2.00000 198 -2.8500 2.00000 199 -2.8154 2.00000 200 -2.8143 2.00000 201 -2.7392 2.00000 202 -2.7238 2.00000 203 -2.6747 2.00000 204 -2.6663 2.00000 205 -2.6419 2.00000 206 -2.5963 2.00000 207 -2.5877 2.00000 208 -2.5680 2.00000 209 -2.4343 2.00000 210 -2.3547 2.00000 211 -2.3325 2.00000 212 -2.2849 2.00000 213 -2.2807 2.00000 214 -2.2381 2.00000 215 -2.2098 2.00000 216 -2.1787 2.00000 217 -2.1230 2.00000 218 -2.0233 2.00000 219 -1.9601 2.00000 220 -1.9409 2.00000 221 -1.9283 2.00000 222 -1.8814 2.00000 223 -1.8126 2.00000 224 -1.8059 2.00000 225 -1.7807 2.00000 226 -1.7786 2.00000 227 -1.7709 2.00000 228 -1.7313 2.00000 229 -1.6062 2.00000 230 -1.6036 2.00000 231 -1.6005 2.00000 232 -1.6002 2.00000 233 -1.5595 2.00000 234 -1.5232 2.00000 235 -1.4779 2.00000 236 -1.4328 2.00000 237 -1.3331 2.00000 238 -1.3084 2.00000 239 -1.3063 2.00000 240 -1.2811 2.00000 241 -1.2669 2.00000 242 -1.2547 2.00000 243 -1.2536 2.00000 244 -1.1915 2.00000 245 -1.1861 2.00000 246 -1.1776 2.00000 247 -1.1427 2.00000 248 -1.1130 2.00000 249 -1.1029 2.00000 250 -1.0892 2.00000 251 -1.0408 2.00000 252 -1.0293 2.00000 253 -1.0050 2.00000 254 -0.9851 2.00000 255 -0.9821 2.00000 256 -0.9532 2.00000 257 -0.9364 2.00000 258 -0.9172 2.00000 259 -0.9153 2.00000 260 -0.8997 2.00000 261 -0.8956 2.00000 262 -0.8893 2.00000 263 -0.8699 2.00000 264 -0.8494 2.00000 265 -0.8392 2.00000 266 -0.8264 2.00000 267 -0.8201 2.00000 268 -0.8149 2.00000 269 -0.8014 2.00000 270 -0.7858 2.00000 271 -0.7671 2.00000 272 -0.7102 2.00000 273 -0.7061 2.00000 274 -0.6747 2.00000 275 -0.6463 2.00000 276 -0.5920 2.00000 277 -0.5589 2.00000 278 -0.5280 2.00000 279 -0.4035 2.00000 280 -0.3967 2.00000 281 5.4490 0.00000 282 5.6775 0.00000 283 5.8991 0.00000 284 5.9741 0.00000 285 5.9983 0.00000 286 6.1780 0.00000 287 6.4871 0.00000 288 6.6641 0.00000 289 6.8905 0.00000 290 6.9170 0.00000 291 7.1079 0.00000 292 7.1190 0.00000 293 7.1613 0.00000 294 7.3081 0.00000 295 7.3299 0.00000 296 7.3416 0.00000 297 7.3428 0.00000 298 7.4064 0.00000 299 7.4294 0.00000 300 7.5333 0.00000 301 7.5455 0.00000 302 7.6987 0.00000 303 7.7238 0.00000 304 7.7493 0.00000 305 7.7502 0.00000 306 7.7810 0.00000 307 7.7849 0.00000 308 7.8438 0.00000 309 7.8673 0.00000 310 7.9206 0.00000 311 7.9881 0.00000 312 8.0429 0.00000 313 8.0498 0.00000 314 8.0591 0.00000 315 8.0693 0.00000 316 8.0951 0.00000 317 8.1567 0.00000 318 8.1791 0.00000 319 8.2123 0.00000 320 8.2274 0.00000 321 8.2396 0.00000 322 8.2712 0.00000 323 8.3086 0.00000 324 8.3197 0.00000 325 8.4285 0.00000 326 8.4636 0.00000 327 8.4991 0.00000 328 8.5468 0.00000 329 8.5506 0.00000 330 8.5662 0.00000 331 8.5968 0.00000 332 8.6382 0.00000 333 8.6439 0.00000 334 8.6813 0.00000 335 8.7235 0.00000 336 8.7494 0.00000 337 8.7735 0.00000 338 8.7942 0.00000 339 8.8635 0.00000 340 8.8760 0.00000 341 8.8850 0.00000 342 8.8927 0.00000 343 8.9256 0.00000 344 9.0200 0.00000 345 9.0299 0.00000 346 9.0350 0.00000 347 9.1574 0.00000 348 9.1618 0.00000 349 9.1711 0.00000 350 9.2284 0.00000 351 9.2291 0.00000 352 9.2482 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.128 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.128 -2.145 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.753 0.000 -0.000 -16.506 0.000 -0.000 -0.000 -0.001 0.000 -16.756 0.001 0.000 -16.509 0.001 -0.002 -0.002 -0.000 0.001 -16.756 -0.000 0.001 -16.509 0.000 0.000 -16.506 0.000 -0.000 -16.256 0.000 -0.000 -0.000 -0.001 0.000 -16.509 0.001 0.000 -16.259 0.001 -0.002 -0.002 -0.000 0.001 -16.509 -0.000 0.001 -16.259 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.009 -0.040 0.000 0.009 0.041 0.000 0.000 0.001 -0.001 0.001 -0.006 0.218 0.000 0.074 0.052 0.000 -0.067 -0.030 0.000 0.000 -0.000 -0.001 -0.002 0.000 0.000 3.456 0.000 0.000 -1.416 0.000 0.000 0.039 0.003 0.000 0.000 0.000 -0.009 0.074 0.000 3.180 -0.014 0.000 -1.185 0.023 0.000 0.000 0.034 -0.008 -0.004 -0.040 0.052 0.000 -0.014 3.219 0.000 0.023 -1.219 0.000 0.000 -0.022 -0.012 -0.002 0.000 0.000 -1.416 0.000 0.000 1.387 0.000 0.000 -0.029 -0.003 0.000 0.000 0.000 0.009 -0.067 0.000 -1.185 0.023 0.000 1.200 -0.031 0.000 0.000 -0.029 0.010 0.003 0.041 -0.030 0.000 0.023 -1.219 0.000 -0.031 1.230 0.000 0.000 0.016 0.011 0.005 0.000 0.000 0.039 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000 -0.003 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.034 -0.022 0.000 -0.029 0.016 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.008 -0.012 0.000 0.010 0.011 0.000 0.000 0.001 0.002 0.000 0.001 -0.002 0.000 -0.004 -0.002 0.000 0.003 0.005 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985241 Edisp (eV): -12.61294 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.03485 1156.03485 1156.03485 Ewald -5430.35888 -8157.42055 -7421.29278 -0.00000 0.00000 374.88479 Hartree 5794.44542 3982.16818 4280.82406 -0.00000 -0.00003 307.88132 E(xc) -2509.21689 -2513.94622 -2510.90790 0.00016 0.00002 0.98242 Local -8646.26795 -4302.01357 -5170.89150 0.00165 0.00001 -685.58852 n-local -687.47798 -695.95350 -689.35378 -0.01386 -0.00001 -2.39658 augment 157.13455 169.21812 157.50531 -0.00024 0.00031 1.32892 Kinetic 10178.09324 10376.02750 10208.91143 0.06363 0.00274 2.21637 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.56414 -14.71344 -13.95746 -0.00000 0.00000 0.35442 ------------------------------------------------------------------------------------- Total -1.17777 -0.59863 -3.12777 0.00000 0.00000 -0.33685 in kB -1.26333 -0.64211 -3.35499 0.00000 0.00000 -0.36133 external pressure = -1.75 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.67 direct lattice vectors reciprocal lattice vectors 19.729610159 0.000000000 -0.186328412 0.050730664 -0.062641183 0.004809882 9.864805080 7.981969352 -0.093164206 0.000000000 0.125282365 0.000000000 -0.900074687 0.000000000 9.493245459 0.000995715 0.000000000 0.105432460 length of vectors 19.730489991 12.689952465 9.535818989 0.080750560 0.125282365 0.105437161 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 -.624E-05 0.558E+02 0.124E+03 0.445E-11 -.561E+02 0.952E+00 0.000E+00 0.292E+00 -.379E-03 0.119E-05 0.199E-02 0.125E+03 0.624E-05 -.558E+02 -.124E+03 -.437E-11 0.561E+02 -.952E+00 0.000E+00 -.292E+00 0.379E-03 -.119E-05 -.199E-02 -.145E+03 0.103E-04 0.793E+02 0.144E+03 0.178E-10 -.789E+02 0.585E+00 -.169E-20 -.381E+00 -.489E-02 -.858E-06 -.602E-03 0.145E+03 -.103E-04 -.793E+02 -.144E+03 -.162E-10 0.789E+02 -.585E+00 0.169E-20 0.381E+00 0.489E-02 0.858E-06 0.602E-03 -.308E+02 -.733E+02 -.666E+02 0.302E+02 0.728E+02 0.671E+02 0.535E+00 0.467E+00 -.381E+00 -.887E-03 -.177E-02 0.855E-03 0.308E+02 -.733E+02 0.666E+02 -.302E+02 0.728E+02 -.671E+02 -.535E+00 0.467E+00 0.381E+00 0.886E-03 -.177E-02 -.854E-03 0.308E+02 0.733E+02 0.666E+02 -.302E+02 -.728E+02 -.671E+02 -.535E+00 -.467E+00 0.381E+00 0.887E-03 0.177E-02 -.855E-03 -.308E+02 0.733E+02 -.666E+02 0.302E+02 -.728E+02 0.671E+02 0.535E+00 -.467E+00 -.381E+00 -.886E-03 0.177E-02 0.854E-03 -.765E-12 0.212E-14 -.215E-11 -.162E-12 0.281E-12 -.741E-12 -.808E-26 0.000E+00 -.646E-26 0.214E-12 -.486E-12 -.270E-12 0.391E-13 0.308E-13 -.152E-13 0.463E-12 0.305E-13 -.362E-13 0.111E-26 0.000E+00 0.162E-26 -.193E-12 0.235E-12 0.530E-12 -.216E-13 -.246E-13 -.717E-15 -.358E-12 -.284E-12 -.227E-12 0.162E-26 0.000E+00 0.000E+00 -.246E-12 0.560E-12 -.621E-13 -.447E-12 -.464E-12 0.187E-11 -.353E-12 0.520E-12 0.625E-12 -.606E-26 0.000E+00 -.275E-25 0.391E-12 0.572E-13 0.218E-12 0.327E+01 -.173E+01 0.229E+01 -.322E+01 0.198E+01 -.261E+01 -.659E-01 -.234E+00 0.365E+00 0.412E-03 0.415E-03 -.882E-04 -.327E+01 -.173E+01 -.229E+01 0.322E+01 0.198E+01 0.261E+01 0.659E-01 -.234E+00 -.365E+00 -.412E-03 0.415E-03 0.882E-04 -.327E+01 0.173E+01 -.229E+01 0.322E+01 -.198E+01 0.261E+01 0.659E-01 0.234E+00 -.365E+00 -.412E-03 -.415E-03 0.882E-04 0.327E+01 0.173E+01 0.229E+01 -.322E+01 -.198E+01 -.261E+01 -.659E-01 0.234E+00 0.365E+00 0.412E-03 -.415E-03 -.882E-04 -.509E+02 0.138E+01 -.880E+01 0.498E+02 -.347E+01 0.892E+01 0.111E+01 0.208E+01 -.848E-01 -.295E-02 -.104E-02 -.184E-02 0.509E+02 0.138E+01 0.880E+01 -.498E+02 -.347E+01 -.892E+01 -.111E+01 0.208E+01 0.848E-01 0.295E-02 -.104E-02 0.184E-02 0.509E+02 -.138E+01 0.880E+01 -.498E+02 0.347E+01 -.892E+01 -.111E+01 -.208E+01 0.848E-01 0.295E-02 0.104E-02 0.184E-02 -.509E+02 -.138E+01 -.880E+01 0.498E+02 0.347E+01 0.892E+01 0.111E+01 -.208E+01 -.848E-01 -.295E-02 0.104E-02 -.184E-02 0.550E+02 -.114E+02 0.256E+01 -.577E+02 0.129E+02 -.243E+01 0.268E+01 -.140E+01 -.109E+00 0.172E-02 0.125E-02 -.123E-02 -.550E+02 -.114E+02 -.256E+01 0.577E+02 0.129E+02 0.243E+01 -.268E+01 -.140E+01 0.109E+00 -.172E-02 0.125E-02 0.123E-02 -.550E+02 0.114E+02 -.256E+01 0.577E+02 -.129E+02 0.243E+01 -.268E+01 0.140E+01 0.109E+00 -.172E-02 -.125E-02 0.123E-02 0.550E+02 0.114E+02 0.256E+01 -.577E+02 -.129E+02 -.243E+01 0.268E+01 0.140E+01 -.109E+00 0.172E-02 -.125E-02 -.123E-02 -.133E+02 0.314E-05 -.516E+02 0.130E+02 0.477E-11 0.518E+02 0.378E+00 0.000E+00 -.250E+00 -.318E-02 -.996E-06 -.405E-02 0.133E+02 -.314E-05 0.516E+02 -.130E+02 -.410E-11 -.518E+02 -.378E+00 0.000E+00 0.250E+00 0.318E-02 0.996E-06 0.405E-02 0.173E+02 0.805E-05 0.462E+02 -.176E+02 -.735E-11 -.467E+02 0.272E+00 0.000E+00 0.609E+00 -.931E-03 -.754E-06 0.969E-04 -.173E+02 -.805E-05 -.462E+02 0.176E+02 0.744E-11 0.467E+02 -.272E+00 0.000E+00 -.609E+00 0.931E-03 0.754E-06 -.969E-04 0.232E+02 -.804E+02 0.333E+02 -.235E+02 0.806E+02 -.338E+02 0.338E+00 -.885E-01 0.414E+00 -.152E-02 -.126E-02 0.113E-03 -.232E+02 -.804E+02 -.333E+02 0.235E+02 0.806E+02 0.338E+02 -.338E+00 -.885E-01 -.414E+00 0.152E-02 -.126E-02 -.113E-03 -.232E+02 0.804E+02 -.333E+02 0.235E+02 -.806E+02 0.338E+02 -.338E+00 0.885E-01 -.414E+00 0.152E-02 0.126E-02 -.113E-03 0.232E+02 0.804E+02 0.333E+02 -.235E+02 -.806E+02 -.338E+02 0.338E+00 0.885E-01 0.414E+00 -.152E-02 0.126E-02 0.113E-03 0.191E+02 -.225E+03 0.105E+03 -.291E+02 0.260E+03 -.126E+03 0.100E+02 -.351E+02 0.204E+02 0.233E-03 0.329E-02 0.362E-03 -.191E+02 -.225E+03 -.105E+03 0.291E+02 0.260E+03 0.126E+03 -.100E+02 -.351E+02 -.204E+02 -.234E-03 0.329E-02 -.362E-03 -.191E+02 0.225E+03 -.105E+03 0.291E+02 -.260E+03 0.126E+03 -.100E+02 0.351E+02 -.204E+02 -.233E-03 -.329E-02 -.362E-03 0.191E+02 0.225E+03 0.105E+03 -.291E+02 -.260E+03 -.126E+03 0.100E+02 0.351E+02 0.204E+02 0.234E-03 -.329E-02 0.362E-03 0.105E+02 0.219E+03 0.106E+03 -.193E+02 -.256E+03 -.128E+03 0.898E+01 0.372E+02 0.221E+02 0.557E-03 -.216E-03 0.747E-03 -.105E+02 0.219E+03 -.106E+03 0.193E+02 -.256E+03 0.128E+03 -.898E+01 0.372E+02 -.221E+02 -.559E-03 -.216E-03 -.747E-03 -.105E+02 -.219E+03 -.106E+03 0.193E+02 0.256E+03 0.128E+03 -.898E+01 -.372E+02 -.221E+02 -.557E-03 0.216E-03 -.747E-03 0.105E+02 -.219E+03 0.106E+03 -.193E+02 0.256E+03 -.128E+03 0.898E+01 -.372E+02 0.221E+02 0.559E-03 0.216E-03 0.747E-03 0.371E+02 0.121E+02 -.233E+03 -.509E+02 -.135E+02 0.274E+03 0.140E+02 0.146E+01 -.410E+02 -.321E-02 -.261E-03 -.111E-02 -.371E+02 0.121E+02 0.233E+03 0.509E+02 -.135E+02 -.274E+03 -.140E+02 0.146E+01 0.410E+02 0.321E-02 -.262E-03 0.111E-02 -.371E+02 -.121E+02 0.233E+03 0.509E+02 0.135E+02 -.274E+03 -.140E+02 -.146E+01 0.410E+02 0.321E-02 0.261E-03 0.111E-02 0.371E+02 -.121E+02 -.233E+03 -.509E+02 0.135E+02 0.274E+03 0.140E+02 -.146E+01 -.410E+02 -.321E-02 0.262E-03 -.111E-02 -.802E+01 -.201E+03 0.101E+03 -.153E+00 0.235E+03 -.118E+03 0.815E+01 -.342E+02 0.166E+02 0.541E-03 0.866E-03 -.164E-02 0.802E+01 -.201E+03 -.101E+03 0.153E+00 0.235E+03 0.118E+03 -.815E+01 -.342E+02 -.166E+02 -.542E-03 0.865E-03 0.164E-02 0.802E+01 0.201E+03 -.101E+03 0.153E+00 -.235E+03 0.118E+03 -.815E+01 0.342E+02 -.166E+02 -.541E-03 -.866E-03 0.164E-02 -.802E+01 0.201E+03 0.101E+03 -.153E+00 -.235E+03 -.118E+03 0.815E+01 0.342E+02 0.166E+02 0.542E-03 -.865E-03 -.164E-02 0.111E+01 0.184E+03 0.111E+03 -.106E+02 -.216E+03 -.128E+03 0.957E+01 0.320E+02 0.171E+02 -.245E-02 0.630E-02 -.442E-02 -.111E+01 0.184E+03 -.111E+03 0.106E+02 -.216E+03 0.128E+03 -.957E+01 0.320E+02 -.171E+02 0.245E-02 0.630E-02 0.442E-02 -.111E+01 -.184E+03 -.111E+03 0.106E+02 0.216E+03 0.128E+03 -.957E+01 -.320E+02 -.171E+02 0.245E-02 -.630E-02 0.442E-02 0.111E+01 -.184E+03 0.111E+03 -.106E+02 0.216E+03 -.128E+03 0.957E+01 -.320E+02 0.171E+02 -.245E-02 -.630E-02 -.442E-02 0.207E+02 -.257E+02 -.212E+03 -.330E+02 0.278E+02 0.250E+03 0.124E+02 -.202E+01 -.386E+02 -.376E-02 0.282E-02 -.500E-02 -.207E+02 -.257E+02 0.212E+03 0.330E+02 0.278E+02 -.250E+03 -.124E+02 -.202E+01 0.386E+02 0.376E-02 0.282E-02 0.500E-02 -.207E+02 0.257E+02 0.212E+03 0.330E+02 -.278E+02 -.250E+03 -.124E+02 0.202E+01 0.386E+02 0.376E-02 -.282E-02 0.500E-02 0.207E+02 0.257E+02 -.212E+03 -.330E+02 -.278E+02 0.250E+03 0.124E+02 0.202E+01 -.386E+02 -.376E-02 -.282E-02 -.500E-02 -.241E+03 -.515E+02 -.141E+02 0.281E+03 0.588E+02 0.184E+02 -.401E+02 -.739E+01 -.438E+01 -.335E-02 0.628E-03 0.256E-02 0.241E+03 -.515E+02 0.141E+02 -.281E+03 0.588E+02 -.184E+02 0.401E+02 -.739E+01 0.438E+01 0.335E-02 0.627E-03 -.256E-02 0.241E+03 0.515E+02 0.141E+02 -.281E+03 -.588E+02 -.184E+02 0.401E+02 0.739E+01 0.438E+01 0.335E-02 -.628E-03 -.256E-02 -.241E+03 0.515E+02 -.141E+02 0.281E+03 -.588E+02 0.184E+02 -.401E+02 0.739E+01 -.438E+01 -.335E-02 -.627E-03 0.256E-02 -.280E+03 0.138E+02 0.432E+01 0.327E+03 -.154E+02 -.339E+01 -.472E+02 0.162E+01 -.979E+00 -.366E-02 0.120E-02 -.156E-02 0.280E+03 0.138E+02 -.432E+01 -.327E+03 -.154E+02 0.339E+01 0.472E+02 0.162E+01 0.979E+00 0.365E-02 0.120E-02 0.156E-02 0.280E+03 -.138E+02 -.432E+01 -.327E+03 0.154E+02 0.339E+01 0.472E+02 -.162E+01 0.979E+00 0.366E-02 -.120E-02 0.156E-02 -.280E+03 -.138E+02 0.432E+01 0.327E+03 0.154E+02 -.339E+01 -.472E+02 -.162E+01 -.979E+00 -.365E-02 -.120E-02 -.156E-02 0.361E+01 -.247E-05 -.113E+03 -.285E+02 -.414E-11 0.868E+02 0.250E+02 0.000E+00 0.259E+02 -.562E-02 -.212E-06 -.106E-01 -.361E+01 0.247E-05 0.113E+03 0.285E+02 0.441E-11 -.868E+02 -.250E+02 0.000E+00 -.259E+02 0.562E-02 0.212E-06 0.106E-01 -.182E+01 0.324E-05 -.111E+03 -.171E+00 -.268E-11 0.780E+02 0.191E+01 0.000E+00 0.327E+02 -.519E-02 0.793E-07 -.523E-03 0.182E+01 -.324E-05 0.111E+03 0.171E+00 0.918E-11 -.780E+02 -.191E+01 0.000E+00 -.327E+02 0.519E-02 -.793E-07 0.523E-03 0.255E+02 0.519E+02 -.848E+01 -.309E+02 -.187E+02 0.168E+00 0.537E+01 -.332E+02 0.837E+01 -.253E-02 -.530E-02 -.542E-02 -.255E+02 0.519E+02 0.848E+01 0.309E+02 -.187E+02 -.168E+00 -.537E+01 -.332E+02 -.837E+01 0.253E-02 -.530E-02 0.542E-02 -.255E+02 -.519E+02 0.848E+01 0.309E+02 0.187E+02 -.168E+00 -.537E+01 0.332E+02 -.837E+01 0.253E-02 0.530E-02 0.542E-02 0.255E+02 -.519E+02 -.848E+01 -.309E+02 0.187E+02 0.168E+00 0.537E+01 0.332E+02 0.837E+01 -.253E-02 0.530E-02 -.542E-02 0.215E+02 -.112E+03 0.154E+03 -.578E+02 0.107E+03 -.171E+03 0.364E+02 0.545E+01 0.162E+02 0.237E-03 0.302E-02 0.221E-03 -.215E+02 -.112E+03 -.154E+03 0.578E+02 0.107E+03 0.171E+03 -.364E+02 0.545E+01 -.162E+02 -.237E-03 0.302E-02 -.222E-03 -.215E+02 0.112E+03 -.154E+03 0.578E+02 -.107E+03 0.171E+03 -.364E+02 -.545E+01 -.162E+02 -.237E-03 -.302E-02 -.221E-03 0.215E+02 0.112E+03 0.154E+03 -.578E+02 -.107E+03 -.171E+03 0.364E+02 -.545E+01 0.162E+02 0.237E-03 -.302E-02 0.222E-03 -.376E+01 0.716E+02 0.107E+03 -.240E+02 -.464E+02 -.119E+03 0.278E+02 -.254E+02 0.123E+02 -.497E-02 0.318E-02 -.474E-03 0.376E+01 0.716E+02 -.107E+03 0.240E+02 -.464E+02 0.119E+03 -.278E+02 -.254E+02 -.123E+02 0.497E-02 0.318E-02 0.474E-03 0.376E+01 -.716E+02 -.107E+03 0.240E+02 0.464E+02 0.119E+03 -.278E+02 0.254E+02 -.123E+02 0.497E-02 -.318E-02 0.474E-03 -.376E+01 -.716E+02 0.107E+03 -.240E+02 0.464E+02 -.119E+03 0.278E+02 0.254E+02 0.123E+02 -.497E-02 -.318E-02 -.474E-03 -.242E+02 0.259E+02 -.262E+02 0.457E+02 -.339E+01 0.386E+02 -.215E+02 -.225E+02 -.124E+02 -.283E-02 0.488E-02 -.437E-02 0.242E+02 0.259E+02 0.262E+02 -.457E+02 -.339E+01 -.386E+02 0.215E+02 -.225E+02 0.124E+02 0.283E-02 0.488E-02 0.437E-02 0.242E+02 -.259E+02 0.262E+02 -.457E+02 0.339E+01 -.386E+02 0.215E+02 0.225E+02 0.124E+02 0.283E-02 -.488E-02 0.437E-02 -.242E+02 -.259E+02 -.262E+02 0.457E+02 0.339E+01 0.386E+02 -.215E+02 0.225E+02 -.124E+02 -.283E-02 -.488E-02 -.437E-02 0.416E+02 -.613E-05 -.521E+02 -.695E+02 0.448E-11 0.286E+02 0.279E+02 0.000E+00 0.235E+02 -.375E-02 0.488E-06 0.665E-02 -.416E+02 0.613E-05 0.521E+02 0.695E+02 -.304E-11 -.286E+02 -.279E+02 0.000E+00 -.235E+02 0.375E-02 -.488E-06 -.665E-02 -.745E+02 -.462E-05 -.108E+02 0.821E+02 0.265E-12 0.100E+02 -.766E+01 -.847E-21 0.103E+01 -.177E-03 -.341E-07 -.780E-03 0.745E+02 0.462E-05 0.108E+02 -.821E+02 -.232E-12 -.100E+02 0.766E+01 0.847E-21 -.103E+01 0.177E-03 0.341E-07 0.780E-03 0.480E+01 -.149E-05 -.965E+02 -.571E+01 -.151E-11 0.104E+03 0.938E+00 0.339E-20 -.811E+01 -.403E-03 -.646E-07 -.194E-03 -.480E+01 0.149E-05 0.965E+02 0.571E+01 0.154E-11 -.104E+03 -.938E+00 -.339E-20 0.811E+01 0.403E-03 0.646E-07 0.194E-03 -.516E+02 0.293E-05 -.407E+02 0.581E+02 0.657E-12 0.438E+02 -.661E+01 0.169E-20 -.305E+01 -.244E-03 0.721E-07 0.300E-03 0.516E+02 -.293E-05 0.407E+02 -.581E+02 0.256E-13 -.438E+02 0.661E+01 -.169E-20 0.305E+01 0.244E-03 -.721E-07 -.300E-03 0.519E+02 0.123E-05 -.865E+02 -.573E+02 -.882E-12 0.929E+02 0.560E+01 0.000E+00 -.628E+01 -.505E-03 -.274E-07 0.433E-03 -.519E+02 -.123E-05 0.865E+02 0.573E+02 0.259E-11 -.929E+02 -.560E+01 0.000E+00 0.628E+01 0.505E-03 0.274E-07 -.433E-03 -.355E+02 0.283E+02 -.479E+02 0.398E+02 -.303E+02 0.530E+02 -.436E+01 0.199E+01 -.504E+01 0.713E-04 -.165E-03 -.365E-04 0.355E+02 0.283E+02 0.479E+02 -.398E+02 -.303E+02 -.530E+02 0.436E+01 0.199E+01 0.504E+01 -.713E-04 -.165E-03 0.366E-04 0.355E+02 -.283E+02 0.479E+02 -.398E+02 0.303E+02 -.530E+02 0.436E+01 -.199E+01 0.504E+01 -.713E-04 0.165E-03 0.365E-04 -.355E+02 -.283E+02 -.479E+02 0.398E+02 0.303E+02 0.530E+02 -.436E+01 -.199E+01 -.504E+01 0.713E-04 0.165E-03 -.366E-04 0.402E+02 0.655E+02 0.201E+02 -.444E+02 -.716E+02 -.223E+02 0.416E+01 0.615E+01 0.222E+01 0.216E-04 0.498E-03 0.192E-04 -.402E+02 0.655E+02 -.201E+02 0.444E+02 -.716E+02 0.223E+02 -.416E+01 0.615E+01 -.222E+01 -.217E-04 0.498E-03 -.192E-04 -.402E+02 -.655E+02 -.201E+02 0.444E+02 0.716E+02 0.223E+02 -.416E+01 -.615E+01 -.222E+01 -.216E-04 -.498E-03 -.192E-04 0.402E+02 -.655E+02 0.201E+02 -.444E+02 0.716E+02 -.223E+02 0.416E+01 -.615E+01 0.222E+01 0.217E-04 -.498E-03 0.192E-04 -.615E+02 -.180E+02 0.497E+02 0.685E+02 0.175E+02 -.536E+02 -.688E+01 0.532E+00 0.391E+01 -.837E-03 0.317E-04 0.546E-04 0.615E+02 -.180E+02 -.497E+02 -.685E+02 0.175E+02 0.536E+02 0.688E+01 0.532E+00 -.391E+01 0.837E-03 0.317E-04 -.547E-04 0.615E+02 0.180E+02 -.497E+02 -.685E+02 -.175E+02 0.536E+02 0.688E+01 -.532E+00 -.391E+01 0.837E-03 -.317E-04 -.546E-04 -.615E+02 0.180E+02 0.497E+02 0.685E+02 -.175E+02 -.536E+02 -.688E+01 -.532E+00 0.391E+01 -.837E-03 -.317E-04 0.547E-04 -.224E+02 -.452E+02 -.224E+02 0.240E+02 0.486E+02 0.291E+02 -.167E+01 -.342E+01 -.674E+01 -.275E-03 -.170E-03 -.415E-03 0.224E+02 -.452E+02 0.224E+02 -.240E+02 0.486E+02 -.291E+02 0.167E+01 -.342E+01 0.674E+01 0.275E-03 -.170E-03 0.415E-03 0.224E+02 0.452E+02 0.224E+02 -.240E+02 -.486E+02 -.291E+02 0.167E+01 0.342E+01 0.674E+01 0.275E-03 0.170E-03 0.415E-03 -.224E+02 0.452E+02 -.224E+02 0.240E+02 -.486E+02 0.291E+02 -.167E+01 0.342E+01 -.674E+01 -.275E-03 0.170E-03 -.415E-03 -.629E+02 0.350E+02 0.492E+02 0.695E+02 -.371E+02 -.537E+02 -.656E+01 0.220E+01 0.450E+01 -.107E-03 0.560E-03 -.121E-03 0.629E+02 0.350E+02 -.492E+02 -.695E+02 -.371E+02 0.537E+02 0.656E+01 0.220E+01 -.450E+01 0.107E-03 0.560E-03 0.121E-03 0.629E+02 -.350E+02 -.492E+02 -.695E+02 0.371E+02 0.537E+02 0.656E+01 -.220E+01 -.450E+01 0.107E-03 -.560E-03 0.121E-03 -.629E+02 -.350E+02 0.492E+02 0.695E+02 0.371E+02 -.537E+02 -.656E+01 -.220E+01 0.450E+01 -.107E-03 -.560E-03 -.121E-03 -.455E+01 0.549E+02 -.284E+02 0.413E+01 -.599E+02 0.348E+02 0.489E+00 0.508E+01 -.638E+01 -.880E-04 0.431E-03 0.435E-03 0.455E+01 0.549E+02 0.284E+02 -.413E+01 -.599E+02 -.348E+02 -.489E+00 0.508E+01 0.638E+01 0.879E-04 0.431E-03 -.435E-03 0.455E+01 -.549E+02 0.284E+02 -.413E+01 0.599E+02 -.348E+02 -.489E+00 -.508E+01 0.638E+01 0.880E-04 -.431E-03 -.435E-03 -.455E+01 -.549E+02 -.284E+02 0.413E+01 0.599E+02 0.348E+02 0.489E+00 -.508E+01 -.638E+01 -.879E-04 -.431E-03 0.435E-03 -.567E+01 0.791E+02 -.178E+01 0.651E+01 -.867E+02 0.105E+01 -.853E+00 0.764E+01 0.715E+00 -.178E-03 0.252E-03 -.232E-03 0.567E+01 0.791E+02 0.178E+01 -.651E+01 -.867E+02 -.105E+01 0.853E+00 0.764E+01 -.715E+00 0.178E-03 0.253E-03 0.232E-03 0.567E+01 -.791E+02 0.178E+01 -.651E+01 0.867E+02 -.105E+01 0.853E+00 -.764E+01 -.715E+00 0.178E-03 -.252E-03 0.232E-03 -.567E+01 -.791E+02 -.178E+01 0.651E+01 0.867E+02 0.105E+01 -.853E+00 -.764E+01 0.715E+00 -.178E-03 -.253E-03 -.232E-03 0.458E+02 -.106E+02 0.196E+02 -.527E+02 0.123E+02 -.233E+02 0.690E+01 -.167E+01 0.360E+01 -.586E-03 0.390E-03 -.213E-03 -.458E+02 -.106E+02 -.196E+02 0.527E+02 0.123E+02 0.233E+02 -.690E+01 -.167E+01 -.360E+01 0.586E-03 0.390E-03 0.213E-03 -.458E+02 0.106E+02 -.196E+02 0.527E+02 -.123E+02 0.233E+02 -.690E+01 0.167E+01 -.360E+01 0.586E-03 -.390E-03 0.213E-03 0.458E+02 0.106E+02 0.196E+02 -.527E+02 -.123E+02 -.233E+02 0.690E+01 0.167E+01 0.360E+01 -.586E-03 -.390E-03 -.213E-03 -.582E+02 -.532E-05 0.129E+02 0.653E+02 -.122E-12 -.152E+02 -.711E+01 0.000E+00 0.221E+01 -.868E-03 0.869E-07 0.481E-03 0.582E+02 0.532E-05 -.129E+02 -.653E+02 0.252E-12 0.152E+02 0.711E+01 0.000E+00 -.221E+01 0.868E-03 -.869E-07 -.481E-03 0.148E+02 -.116E-05 -.794E+02 -.154E+02 0.424E-12 0.876E+02 0.470E+00 0.000E+00 -.813E+01 -.600E-03 0.842E-07 -.727E-03 -.148E+02 0.116E-05 0.794E+02 0.154E+02 0.434E-12 -.876E+02 -.470E+00 0.000E+00 0.813E+01 0.600E-03 -.842E-07 0.727E-03 ----------------------------------------------------------------------------------------------- -.352E-11 -.296E-10 -.116E-09 0.664E-12 -.277E-12 0.171E-12 -.409E-13 0.622E-14 -.178E-13 0.767E-11 -.519E-11 0.503E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37457 0.00000 3.88933 -0.021077 -0.000000 0.033699 5.45496 0.00000 5.41759 0.021077 -0.000000 -0.033699 2.88305 0.00000 8.65866 0.010493 -0.000000 0.010540 15.94648 0.00000 0.64825 -0.010493 -0.000000 -0.010540 22.81342 4.92768 7.79523 0.031384 0.000727 -0.027278 15.74573 4.92768 1.32536 -0.031384 0.000727 0.027278 5.88092 3.05429 1.41852 -0.031384 -0.000727 0.027278 12.94861 3.05429 7.88840 0.031384 -0.000727 -0.027278 9.41477 0.00000 4.65346 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.48237 3.99098 4.70004 0.000000 -0.000000 -0.000000 14.34717 3.99098 4.60688 0.000000 -0.000000 -0.000000 19.51913 3.99527 2.18362 -0.011481 -0.007062 0.046055 19.04002 3.99527 6.93697 0.011481 -0.007062 -0.046055 9.17521 3.98670 7.03013 0.011481 0.007062 -0.046055 9.65432 3.98670 2.27679 -0.011481 0.007062 0.046055 21.18449 5.26606 4.71011 -0.006659 -0.015510 0.047091 17.37465 5.26606 4.41048 0.006659 -0.015510 -0.047091 7.50985 2.71591 4.50364 0.006659 0.015510 -0.047091 11.31969 2.71591 4.80328 -0.006659 0.015510 0.047091 16.92448 2.71263 9.19961 0.027305 0.047528 0.013631 21.63467 2.71263 -0.07902 -0.027305 0.047528 -0.013631 11.76986 5.26934 0.01414 -0.027305 -0.047528 -0.013631 7.05967 5.26934 9.29277 0.027305 -0.047528 0.013631 3.88033 0.00000 2.43745 0.033445 -0.000000 -0.006235 14.94921 0.00000 6.86946 -0.033445 -0.000000 0.006235 2.12289 0.00000 5.51901 -0.011610 -0.000000 0.043939 16.70665 0.00000 3.78791 0.011610 -0.000000 -0.043939 23.24607 6.18996 1.09776 -0.005765 0.015409 0.010351 15.31307 6.18996 8.02283 0.005765 0.015409 -0.010351 5.44827 1.79201 8.11599 0.005765 -0.015409 -0.010351 13.38127 1.79201 1.19093 -0.005765 -0.015409 0.010351 20.27465 3.82187 8.53857 -0.032353 -0.046226 0.037336 18.28450 3.82187 0.58202 0.032353 -0.046226 -0.037336 8.41969 4.16010 0.67519 0.032353 0.046226 -0.037336 10.40984 4.16010 8.63173 -0.032353 0.046226 0.037336 20.78168 4.15255 3.82758 0.122003 0.141478 0.054904 17.77746 4.15255 5.29301 -0.122003 0.141478 -0.054904 7.91266 3.82942 5.38617 -0.122003 -0.141478 -0.054904 10.91688 3.82942 3.92074 0.122003 -0.141478 0.054904 20.60342 5.08269 6.05777 0.044880 0.026071 -0.125049 17.95573 5.08269 3.06282 -0.044880 0.026071 0.125049 8.09093 2.89928 3.15598 -0.044880 -0.026071 0.125049 10.73861 2.89928 6.15093 0.044880 -0.026071 -0.125049 20.74028 6.57445 4.11106 -0.066432 -0.032869 0.002118 17.81886 6.57445 5.00952 0.066432 -0.032869 -0.002118 7.95406 1.40752 5.10269 0.066432 0.032869 -0.002118 10.87548 1.40752 4.20423 -0.066432 0.032869 0.002118 20.21468 1.40648 8.86683 0.039868 0.072635 -0.003942 18.34447 1.40648 0.25376 -0.039868 0.072635 0.003942 8.47966 6.57549 0.34692 -0.039868 -0.072635 0.003942 10.34987 6.57549 8.95999 0.039868 -0.072635 -0.003942 21.10092 2.92267 1.30145 0.035009 0.020841 -0.066905 17.45823 2.92267 7.81914 -0.035009 0.020841 0.066905 7.59342 5.05930 7.91230 -0.035009 -0.020841 0.066905 11.23611 5.05930 1.39462 0.035009 -0.020841 -0.066905 22.67265 5.36205 4.82127 -0.089750 -0.115754 -0.021926 15.88650 5.36205 4.29932 0.089750 -0.115754 0.021926 6.02169 2.61992 4.39248 0.089750 0.115754 0.021926 12.80784 2.61992 4.91444 -0.089750 0.115754 -0.021926 3.37314 2.65918 0.12176 0.062402 -0.040297 -0.009353 15.45640 2.65918 9.18515 -0.062402 -0.040297 0.009353 25.32120 5.32279 9.09199 -0.062402 0.040297 0.009353 13.23794 5.32279 0.02860 0.062402 0.040297 -0.009353 0.78808 0.00000 2.02833 0.069793 -0.000000 0.088600 18.04145 0.00000 7.27858 -0.069793 -0.000000 -0.088600 9.96275 0.00000 6.59971 -0.097387 -0.000000 -0.041824 8.86678 0.00000 2.70720 0.097387 -0.000000 0.041824 3.55858 2.73216 6.07025 0.025076 -0.016383 0.018724 15.27095 2.73216 3.23667 -0.025076 -0.016383 -0.018724 25.13576 5.24981 3.14350 -0.025076 0.016383 -0.018724 13.42339 5.24981 5.97708 0.025076 0.016383 0.018724 20.24822 5.80280 1.50314 0.022047 0.068222 -0.002995 18.31092 5.80280 7.61745 -0.022047 0.068222 0.002995 8.44612 2.17917 7.71061 -0.022047 -0.068222 0.002995 10.38342 2.17917 1.59631 0.022047 -0.068222 -0.002995 19.53599 2.15457 6.10980 0.072138 -0.127861 0.127449 19.02316 2.15457 3.01079 -0.072138 -0.127861 -0.127449 9.15835 5.82739 3.10395 -0.072138 0.127861 -0.127449 9.67118 5.82739 6.20297 0.072138 0.127861 0.127449 3.58903 2.97894 3.16689 -0.017103 -0.031247 -0.010173 15.24051 2.97894 6.14003 0.017103 -0.031247 0.010173 25.10531 5.00303 6.04686 0.017103 0.031247 0.010173 13.45383 5.00303 3.07373 -0.017103 0.031247 -0.010173 12.18113 0.00000 7.95920 0.030293 -0.000000 -0.005192 6.64841 0.00000 1.34771 -0.030293 -0.000000 0.005192 1.77271 0.00000 1.90986 -0.082063 -0.000000 0.165040 17.05682 0.00000 7.39706 0.082063 -0.000000 -0.165040 0.68084 0.00000 3.00442 0.013708 -0.000000 -0.252737 18.14869 0.00000 6.30250 -0.013708 -0.000000 0.252737 10.86466 0.00000 7.03422 -0.104468 -0.000000 0.044468 7.96488 0.00000 2.27269 0.104468 -0.000000 -0.044468 9.32093 0.00000 7.33010 0.147403 -0.000000 0.067882 9.50860 0.00000 1.97682 -0.147403 -0.000000 -0.067882 4.18535 2.41852 6.79464 -0.010838 0.011853 0.008218 14.64419 2.41852 2.51228 0.010838 0.011853 -0.008218 24.50899 5.56345 2.41912 0.010838 -0.011853 -0.008218 14.05015 5.56345 6.70147 -0.010838 -0.011853 0.008218 3.04239 1.93380 5.79721 -0.038548 0.024013 -0.029248 15.78714 1.93380 3.50971 0.038548 0.024013 0.029248 25.65195 6.04817 3.41655 0.038548 -0.024013 0.029248 12.90720 6.04817 5.70404 -0.038548 -0.024013 -0.029248 21.11507 5.73875 1.03694 0.023799 0.000404 -0.010677 17.44407 5.73875 8.08364 -0.023799 0.000404 0.010677 7.57927 2.24322 8.17681 -0.023799 -0.000404 0.010677 11.25027 2.24322 1.13011 0.023799 -0.000404 -0.010677 20.48392 6.23702 2.36290 -0.045304 -0.011373 -0.065009 18.07522 6.23702 6.75769 0.045304 -0.011373 0.065009 8.21042 1.74495 6.85085 0.045304 0.011373 0.065009 10.61912 1.74495 2.45606 -0.045304 0.011373 -0.065009 20.32370 1.88553 5.59665 -0.011275 0.068927 -0.072541 18.23545 1.88553 3.52394 0.011275 0.068927 0.072541 8.37064 6.09644 3.61710 0.011275 -0.068927 0.072541 10.45890 6.09644 5.68981 -0.011275 -0.068927 -0.072541 19.49937 1.53333 6.86928 0.065714 0.113330 0.001623 19.05978 1.53333 2.25131 -0.065714 0.113330 -0.001623 9.19497 6.44863 2.34447 -0.065714 -0.113330 -0.001623 9.63456 6.44863 6.96245 0.065714 -0.113330 0.001623 3.69027 1.99912 3.07037 0.014897 0.017584 -0.004599 15.13927 1.99912 6.23655 -0.014897 0.017584 0.004599 25.00407 5.98285 6.14339 -0.014897 -0.017584 0.004599 13.55508 5.98285 2.97720 0.014897 -0.017584 -0.004599 22.46128 3.17242 2.53093 -0.025825 0.038752 -0.027175 16.09786 3.17242 6.58966 0.025825 0.038752 0.027175 6.23306 4.80955 6.68283 0.025825 -0.038752 0.027175 12.59648 4.80955 2.62409 -0.025825 -0.038752 -0.027175 13.13702 0.00000 7.68949 -0.012616 -0.000000 -0.073112 5.69251 0.00000 1.61743 0.012616 -0.000000 0.073112 12.14841 0.00000 8.93937 -0.052128 -0.000000 0.033833 6.68112 0.00000 0.36754 0.052128 -0.000000 -0.033833 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7198893358 eV energy without entropy= -688.7198893358 energy(sigma->0) = -688.71988934 d Force = 0.9942679E-02[ 0.858E-02, 0.113E-01] d Energy = 0.9602927E-02 0.340E-03 d Force =-0.3527229E+01[-0.347E+01,-0.359E+01] d Ewald =-0.2282601E+01-0.124E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009603 1 .order -0.009616 -0.010981 -0.008252 (g-gl).g = 0.828E-01 g.g = 0.868E-01 gl.gl = 0.672E-01 g(Force) = 0.800E-01 g(Stress)= 0.676E-02 ortho =-0.732E-02 gamma = 1.23309 trial = 0.14128 opt step = 0.56512 (harmonic = 0.56843) maximal distance =0.04189368 next E = -688.732377 (d E = -0.02209) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4818681E-01 (-0.2646137E+01) number of electron 560.0000008 magnetization augmentation part 35.1059556 magnetization free energy = -0.676058757059E+03 energy without entropy= -0.676058757059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4988362E-01 (-0.5512112E-01) number of electron 560.0000008 magnetization augmentation part 35.1203604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9912 0.9912 free energy = -0.676108640680E+03 energy without entropy= -0.676108640680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2324048E-02 (-0.9783027E-03) number of electron 560.0000008 magnetization augmentation part 35.1229479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5589 1.0091 2.1086 free energy = -0.676106316632E+03 energy without entropy= -0.676106316632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3652601E-04 (-0.7527179E-03) number of electron 560.0000008 magnetization augmentation part 35.1223220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 2.3299 1.0313 1.0313 free energy = -0.676106353158E+03 energy without entropy= -0.676106353158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1819450E-04 (-0.1299676E-03) number of electron 560.0000008 magnetization augmentation part 35.1216296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 2.4508 1.1110 1.1110 0.7980 free energy = -0.676106371352E+03 energy without entropy= -0.676106371352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9547643E-05 (-0.2253604E-04) number of electron 560.0000008 magnetization augmentation part 35.1210193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3427 2.3942 1.0856 1.0856 1.0741 1.0741 free energy = -0.676106380900E+03 energy without entropy= -0.676106380900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.7302944E-05 (-0.3046757E-05) number of electron 560.0000008 magnetization augmentation part 35.1210193 magnetization free energy = -0.676106373597E+03 energy without entropy= -0.676106373597E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3638 2 -35.3638 3 -35.0517 4 -35.0517 5 -34.8457 6 -34.8457 7 -34.8457 8 -34.8457 9 -38.8154 10 -39.2176 11 -38.8530 12 -38.8530 13 -38.8535 14 -38.8534 15 -38.8535 16 -38.8534 17 -94.9804 18 -94.9804 19 -94.9804 20 -94.9804 21 -94.7341 22 -94.7341 23 -94.7341 24 -94.7341 25 -93.7613 26 -93.7613 27 -93.4453 28 -93.4453 29 -93.1143 30 -93.1143 31 -93.1143 32 -93.1143 33 -74.2926 34 -74.2926 35 -74.2926 36 -74.2926 37 -74.4641 38 -74.4641 39 -74.4641 40 -74.4641 41 -74.4991 42 -74.4991 43 -74.4991 44 -74.4991 45 -74.6556 46 -74.6556 47 -74.6556 48 -74.6556 49 -74.5105 50 -74.5105 51 -74.5105 52 -74.5105 53 -74.4027 54 -74.4027 55 -74.4027 56 -74.4027 57 -74.5661 58 -74.5661 59 -74.5661 60 -74.5661 61 -74.0324 62 -74.0324 63 -74.0324 64 -74.0324 65 -75.2814 66 -75.2814 67 -74.6299 68 -74.6299 69 -74.9955 70 -74.9955 71 -74.9955 72 -74.9955 73 -74.7314 74 -74.7314 75 -74.7314 76 -74.7314 77 -75.1304 78 -75.1303 79 -75.1304 80 -75.1303 81 -74.9567 82 -74.9567 83 -74.9567 84 -74.9567 85 -74.8468 86 -74.8468 87 -38.6070 88 -38.6070 89 -39.0983 90 -39.0983 91 -37.7759 92 -37.7759 93 -38.7208 94 -38.7208 95 -38.1037 96 -38.1037 97 -38.1037 98 -38.1037 99 -38.5545 100 -38.5545 101 -38.5545 102 -38.5545 103 -38.1835 104 -38.1835 105 -38.1835 106 -38.1835 107 -38.3244 108 -38.3244 109 -38.3244 110 -38.3244 111 -38.7682 112 -38.7683 113 -38.7682 114 -38.7683 115 -38.7705 116 -38.7705 117 -38.7705 118 -38.7705 119 -38.4342 120 -38.4342 121 -38.4342 122 -38.4342 123 -38.2843 124 -38.2843 125 -38.2843 126 -38.2843 127 -38.3527 128 -38.3527 129 -38.5027 130 -38.5027 E-fermi : -0.0889 XC(G=0): -8.6500 alpha+bet : -7.8909 Fermi energy: -0.0888893134 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0860 2.00000 2 -28.0860 2.00000 3 -27.7884 2.00000 4 -27.7884 2.00000 5 -27.5806 2.00000 6 -27.5805 2.00000 7 -27.5734 2.00000 8 -27.5733 2.00000 9 -23.4197 2.00000 10 -23.4097 2.00000 11 -23.3571 2.00000 12 -23.3535 2.00000 13 -23.1874 2.00000 14 -23.1793 2.00000 15 -23.1174 2.00000 16 -23.1112 2.00000 17 -20.0765 2.00000 18 -20.0455 2.00000 19 -19.8790 2.00000 20 -19.8353 2.00000 21 -19.7740 2.00000 22 -19.7632 2.00000 23 -19.7483 2.00000 24 -19.7298 2.00000 25 -19.7183 2.00000 26 -19.7001 2.00000 27 -19.6479 2.00000 28 -19.6478 2.00000 29 -19.6143 2.00000 30 -19.6138 2.00000 31 -19.5656 2.00000 32 -19.5448 2.00000 33 -19.5402 2.00000 34 -19.5289 2.00000 35 -19.5278 2.00000 36 -19.5248 2.00000 37 -19.2872 2.00000 38 -19.2491 2.00000 39 -19.2042 2.00000 40 -19.2033 2.00000 41 -19.1871 2.00000 42 -19.1734 2.00000 43 -19.1639 2.00000 44 -19.1527 2.00000 45 -19.1478 2.00000 46 -19.1430 2.00000 47 -19.0624 2.00000 48 -19.0486 2.00000 49 -19.0375 2.00000 50 -19.0363 2.00000 51 -18.9898 2.00000 52 -18.9859 2.00000 53 -18.9848 2.00000 54 -18.9729 2.00000 55 -18.9403 2.00000 56 -18.9161 2.00000 57 -18.9118 2.00000 58 -18.9101 2.00000 59 -18.8521 2.00000 60 -18.8429 2.00000 61 -18.7952 2.00000 62 -18.7877 2.00000 63 -13.4332 2.00000 64 -13.4314 2.00000 65 -13.0123 2.00000 66 -13.0116 2.00000 67 -12.8784 2.00000 68 -12.8756 2.00000 69 -12.7491 2.00000 70 -12.7454 2.00000 71 -11.6057 2.00000 72 -11.6057 2.00000 73 -11.5855 2.00000 74 -11.5836 2.00000 75 -11.5583 2.00000 76 -11.5582 2.00000 77 -11.3261 2.00000 78 -11.3257 2.00000 79 -11.2916 2.00000 80 -11.2880 2.00000 81 -11.2751 2.00000 82 -11.2738 2.00000 83 -11.1690 2.00000 84 -11.1613 2.00000 85 -11.1297 2.00000 86 -11.1227 2.00000 87 -11.0987 2.00000 88 -11.0955 2.00000 89 -11.0768 2.00000 90 -11.0734 2.00000 91 -11.0732 2.00000 92 -11.0713 2.00000 93 -11.0563 2.00000 94 -11.0560 2.00000 95 -9.4720 2.00000 96 -9.2937 2.00000 97 -9.2737 2.00000 98 -9.1519 2.00000 99 -9.0847 2.00000 100 -8.8644 2.00000 101 -8.8615 2.00000 102 -8.6914 2.00000 103 -8.0656 2.00000 104 -7.9797 2.00000 105 -7.7321 2.00000 106 -7.7185 2.00000 107 -7.7092 2.00000 108 -7.6925 2.00000 109 -7.5961 2.00000 110 -7.5942 2.00000 111 -7.5296 2.00000 112 -7.5161 2.00000 113 -7.4692 2.00000 114 -7.4494 2.00000 115 -7.4298 2.00000 116 -7.4269 2.00000 117 -7.4019 2.00000 118 -7.3732 2.00000 119 -7.3335 2.00000 120 -7.3220 2.00000 121 -7.3006 2.00000 122 -7.2170 2.00000 123 -7.2169 2.00000 124 -7.0864 2.00000 125 -7.0318 2.00000 126 -7.0082 2.00000 127 -6.9741 2.00000 128 -6.8955 2.00000 129 -6.7995 2.00000 130 -6.7666 2.00000 131 -6.6339 2.00000 132 -6.6186 2.00000 133 -6.6099 2.00000 134 -6.6071 2.00000 135 -6.5650 2.00000 136 -6.4908 2.00000 137 -6.4263 2.00000 138 -6.3983 2.00000 139 -6.3443 2.00000 140 -6.2596 2.00000 141 -6.2548 2.00000 142 -6.2210 2.00000 143 -6.1160 2.00000 144 -6.1041 2.00000 145 -5.9908 2.00000 146 -5.9758 2.00000 147 -5.7668 2.00000 148 -5.7217 2.00000 149 -5.3390 2.00000 150 -5.3076 2.00000 151 -5.1069 2.00000 152 -5.0940 2.00000 153 -5.0422 2.00000 154 -5.0080 2.00000 155 -4.9489 2.00000 156 -4.8566 2.00000 157 -4.8430 2.00000 158 -4.6857 2.00000 159 -4.6744 2.00000 160 -4.6033 2.00000 161 -4.5367 2.00000 162 -4.4515 2.00000 163 -4.4128 2.00000 164 -4.4026 2.00000 165 -4.3475 2.00000 166 -4.3252 2.00000 167 -4.1464 2.00000 168 -4.1369 2.00000 169 -3.7857 2.00000 170 -3.7368 2.00000 171 -3.7073 2.00000 172 -3.6279 2.00000 173 -3.5743 2.00000 174 -3.5622 2.00000 175 -3.5423 2.00000 176 -3.4989 2.00000 177 -3.4939 2.00000 178 -3.4865 2.00000 179 -3.4181 2.00000 180 -3.3825 2.00000 181 -3.3570 2.00000 182 -3.3310 2.00000 183 -3.2962 2.00000 184 -3.2401 2.00000 185 -3.2284 2.00000 186 -3.2077 2.00000 187 -3.1984 2.00000 188 -3.1629 2.00000 189 -3.1349 2.00000 190 -3.1056 2.00000 191 -3.0347 2.00000 192 -3.0333 2.00000 193 -2.9656 2.00000 194 -2.9600 2.00000 195 -2.9371 2.00000 196 -2.8783 2.00000 197 -2.8607 2.00000 198 -2.8442 2.00000 199 -2.8211 2.00000 200 -2.7810 2.00000 201 -2.7731 2.00000 202 -2.6798 2.00000 203 -2.6246 2.00000 204 -2.6178 2.00000 205 -2.6033 2.00000 206 -2.5911 2.00000 207 -2.5562 2.00000 208 -2.5250 2.00000 209 -2.4287 2.00000 210 -2.3958 2.00000 211 -2.3447 2.00000 212 -2.2935 2.00000 213 -2.2858 2.00000 214 -2.2332 2.00000 215 -2.1720 2.00000 216 -2.1688 2.00000 217 -2.1468 2.00000 218 -2.0937 2.00000 219 -1.9795 2.00000 220 -1.9584 2.00000 221 -1.9396 2.00000 222 -1.9343 2.00000 223 -1.9167 2.00000 224 -1.7880 2.00000 225 -1.7820 2.00000 226 -1.7700 2.00000 227 -1.7527 2.00000 228 -1.7228 2.00000 229 -1.6900 2.00000 230 -1.6298 2.00000 231 -1.6144 2.00000 232 -1.5466 2.00000 233 -1.5141 2.00000 234 -1.4977 2.00000 235 -1.4918 2.00000 236 -1.4299 2.00000 237 -1.3251 2.00000 238 -1.3152 2.00000 239 -1.3053 2.00000 240 -1.2639 2.00000 241 -1.2313 2.00000 242 -1.2188 2.00000 243 -1.2136 2.00000 244 -1.2007 2.00000 245 -1.1973 2.00000 246 -1.1367 2.00000 247 -1.1287 2.00000 248 -1.1257 2.00000 249 -1.1186 2.00000 250 -1.0847 2.00000 251 -1.0609 2.00000 252 -1.0219 2.00000 253 -1.0085 2.00000 254 -0.9911 2.00000 255 -0.9793 2.00000 256 -0.9659 2.00000 257 -0.9441 2.00000 258 -0.9250 2.00000 259 -0.9146 2.00000 260 -0.8819 2.00000 261 -0.8698 2.00000 262 -0.8595 2.00000 263 -0.8508 2.00000 264 -0.8501 2.00000 265 -0.8472 2.00000 266 -0.8157 2.00000 267 -0.7953 2.00000 268 -0.7745 2.00000 269 -0.7561 2.00000 270 -0.7549 2.00000 271 -0.7382 2.00000 272 -0.6973 2.00000 273 -0.6707 2.00000 274 -0.6675 2.00000 275 -0.5998 2.00000 276 -0.5870 2.00000 277 -0.5610 2.00000 278 -0.5443 2.00000 279 -0.3886 2.00000 280 -0.3721 2.00000 281 4.6374 0.00000 282 5.7894 0.00000 283 5.9509 0.00000 284 6.3788 0.00000 285 6.4356 0.00000 286 6.5611 0.00000 287 6.6143 0.00000 288 6.6795 0.00000 289 6.7901 0.00000 290 6.8364 0.00000 291 7.0251 0.00000 292 7.0814 0.00000 293 7.0896 0.00000 294 7.1699 0.00000 295 7.2606 0.00000 296 7.2810 0.00000 297 7.3045 0.00000 298 7.4186 0.00000 299 7.4561 0.00000 300 7.5935 0.00000 301 7.6666 0.00000 302 7.6735 0.00000 303 7.6942 0.00000 304 7.7291 0.00000 305 7.8241 0.00000 306 7.8279 0.00000 307 7.8346 0.00000 308 7.8500 0.00000 309 7.8817 0.00000 310 7.9626 0.00000 311 7.9970 0.00000 312 8.0019 0.00000 313 8.0700 0.00000 314 8.0773 0.00000 315 8.1318 0.00000 316 8.1468 0.00000 317 8.2006 0.00000 318 8.2107 0.00000 319 8.2298 0.00000 320 8.2490 0.00000 321 8.2524 0.00000 322 8.2592 0.00000 323 8.3112 0.00000 324 8.3451 0.00000 325 8.4289 0.00000 326 8.4543 0.00000 327 8.5136 0.00000 328 8.5303 0.00000 329 8.5548 0.00000 330 8.6196 0.00000 331 8.6569 0.00000 332 8.6615 0.00000 333 8.6829 0.00000 334 8.6844 0.00000 335 8.7025 0.00000 336 8.7721 0.00000 337 8.7902 0.00000 338 8.7984 0.00000 339 8.8181 0.00000 340 8.8442 0.00000 341 8.8497 0.00000 342 8.8776 0.00000 343 8.8923 0.00000 344 9.0176 0.00000 345 9.0517 0.00000 346 9.0590 0.00000 347 9.0640 0.00000 348 9.0720 0.00000 349 9.1069 0.00000 350 9.1625 0.00000 351 9.1898 0.00000 352 9.2516 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0860 2.00000 2 -28.0860 2.00000 3 -27.7884 2.00000 4 -27.7884 2.00000 5 -27.5806 2.00000 6 -27.5806 2.00000 7 -27.5734 2.00000 8 -27.5733 2.00000 9 -23.4189 2.00000 10 -23.4106 2.00000 11 -23.3579 2.00000 12 -23.3526 2.00000 13 -23.1879 2.00000 14 -23.1789 2.00000 15 -23.1168 2.00000 16 -23.1118 2.00000 17 -20.0765 2.00000 18 -20.0454 2.00000 19 -19.8792 2.00000 20 -19.8365 2.00000 21 -19.7692 2.00000 22 -19.7663 2.00000 23 -19.7483 2.00000 24 -19.7209 2.00000 25 -19.7193 2.00000 26 -19.7081 2.00000 27 -19.6500 2.00000 28 -19.6481 2.00000 29 -19.6146 2.00000 30 -19.6142 2.00000 31 -19.5599 2.00000 32 -19.5516 2.00000 33 -19.5335 2.00000 34 -19.5329 2.00000 35 -19.5270 2.00000 36 -19.5244 2.00000 37 -19.2831 2.00000 38 -19.2532 2.00000 39 -19.2090 2.00000 40 -19.1979 2.00000 41 -19.1889 2.00000 42 -19.1746 2.00000 43 -19.1663 2.00000 44 -19.1553 2.00000 45 -19.1458 2.00000 46 -19.1395 2.00000 47 -19.0690 2.00000 48 -19.0452 2.00000 49 -19.0340 2.00000 50 -19.0216 2.00000 51 -19.0015 2.00000 52 -18.9942 2.00000 53 -18.9802 2.00000 54 -18.9713 2.00000 55 -18.9407 2.00000 56 -18.9147 2.00000 57 -18.9128 2.00000 58 -18.9098 2.00000 59 -18.8510 2.00000 60 -18.8435 2.00000 61 -18.7958 2.00000 62 -18.7873 2.00000 63 -13.4324 2.00000 64 -13.4322 2.00000 65 -13.0123 2.00000 66 -13.0116 2.00000 67 -12.8773 2.00000 68 -12.8768 2.00000 69 -12.7474 2.00000 70 -12.7469 2.00000 71 -11.6060 2.00000 72 -11.6056 2.00000 73 -11.5849 2.00000 74 -11.5842 2.00000 75 -11.5583 2.00000 76 -11.5582 2.00000 77 -11.3259 2.00000 78 -11.3258 2.00000 79 -11.2906 2.00000 80 -11.2896 2.00000 81 -11.2748 2.00000 82 -11.2740 2.00000 83 -11.1655 2.00000 84 -11.1652 2.00000 85 -11.1260 2.00000 86 -11.1259 2.00000 87 -11.0971 2.00000 88 -11.0970 2.00000 89 -11.0758 2.00000 90 -11.0754 2.00000 91 -11.0719 2.00000 92 -11.0717 2.00000 93 -11.0563 2.00000 94 -11.0562 2.00000 95 -9.4522 2.00000 96 -9.3504 2.00000 97 -9.2528 2.00000 98 -9.1328 2.00000 99 -9.0579 2.00000 100 -8.9288 2.00000 101 -8.8228 2.00000 102 -8.6990 2.00000 103 -8.0638 2.00000 104 -7.9804 2.00000 105 -7.7608 2.00000 106 -7.7125 2.00000 107 -7.6876 2.00000 108 -7.6868 2.00000 109 -7.6001 2.00000 110 -7.5970 2.00000 111 -7.5188 2.00000 112 -7.5040 2.00000 113 -7.4680 2.00000 114 -7.4558 2.00000 115 -7.4308 2.00000 116 -7.4110 2.00000 117 -7.3839 2.00000 118 -7.3798 2.00000 119 -7.3468 2.00000 120 -7.3435 2.00000 121 -7.2750 2.00000 122 -7.2323 2.00000 123 -7.1735 2.00000 124 -7.1007 2.00000 125 -7.0946 2.00000 126 -7.0095 2.00000 127 -6.9732 2.00000 128 -6.9498 2.00000 129 -6.7274 2.00000 130 -6.7204 2.00000 131 -6.7110 2.00000 132 -6.6259 2.00000 133 -6.6015 2.00000 134 -6.5699 2.00000 135 -6.5293 2.00000 136 -6.4907 2.00000 137 -6.4571 2.00000 138 -6.4234 2.00000 139 -6.3276 2.00000 140 -6.2786 2.00000 141 -6.2405 2.00000 142 -6.2254 2.00000 143 -6.1100 2.00000 144 -6.1060 2.00000 145 -5.9970 2.00000 146 -5.9671 2.00000 147 -5.7582 2.00000 148 -5.7310 2.00000 149 -5.3285 2.00000 150 -5.3165 2.00000 151 -5.1217 2.00000 152 -5.0820 2.00000 153 -5.0586 2.00000 154 -5.0077 2.00000 155 -4.9052 2.00000 156 -4.8912 2.00000 157 -4.7817 2.00000 158 -4.7472 2.00000 159 -4.6617 2.00000 160 -4.6177 2.00000 161 -4.4833 2.00000 162 -4.4596 2.00000 163 -4.4291 2.00000 164 -4.4126 2.00000 165 -4.3420 2.00000 166 -4.3392 2.00000 167 -4.1555 2.00000 168 -4.1311 2.00000 169 -3.8021 2.00000 170 -3.7470 2.00000 171 -3.6811 2.00000 172 -3.6028 2.00000 173 -3.5918 2.00000 174 -3.5704 2.00000 175 -3.5438 2.00000 176 -3.5391 2.00000 177 -3.4780 2.00000 178 -3.4706 2.00000 179 -3.4330 2.00000 180 -3.4020 2.00000 181 -3.3487 2.00000 182 -3.3364 2.00000 183 -3.2577 2.00000 184 -3.2570 2.00000 185 -3.2154 2.00000 186 -3.2021 2.00000 187 -3.1858 2.00000 188 -3.1514 2.00000 189 -3.1394 2.00000 190 -3.1147 2.00000 191 -3.0469 2.00000 192 -2.9986 2.00000 193 -2.9710 2.00000 194 -2.9406 2.00000 195 -2.9360 2.00000 196 -2.9163 2.00000 197 -2.8855 2.00000 198 -2.8758 2.00000 199 -2.8201 2.00000 200 -2.7696 2.00000 201 -2.7142 2.00000 202 -2.6944 2.00000 203 -2.6199 2.00000 204 -2.6123 2.00000 205 -2.5994 2.00000 206 -2.5987 2.00000 207 -2.5457 2.00000 208 -2.5303 2.00000 209 -2.4298 2.00000 210 -2.3994 2.00000 211 -2.3272 2.00000 212 -2.3210 2.00000 213 -2.2547 2.00000 214 -2.2410 2.00000 215 -2.1634 2.00000 216 -2.1609 2.00000 217 -2.1564 2.00000 218 -2.0658 2.00000 219 -2.0654 2.00000 220 -1.9928 2.00000 221 -1.9368 2.00000 222 -1.9210 2.00000 223 -1.8263 2.00000 224 -1.8048 2.00000 225 -1.7973 2.00000 226 -1.7894 2.00000 227 -1.7433 2.00000 228 -1.7331 2.00000 229 -1.6774 2.00000 230 -1.6281 2.00000 231 -1.6216 2.00000 232 -1.5292 2.00000 233 -1.5226 2.00000 234 -1.5056 2.00000 235 -1.4550 2.00000 236 -1.4548 2.00000 237 -1.3313 2.00000 238 -1.2917 2.00000 239 -1.2865 2.00000 240 -1.2667 2.00000 241 -1.2536 2.00000 242 -1.2224 2.00000 243 -1.2126 2.00000 244 -1.2068 2.00000 245 -1.1736 2.00000 246 -1.1573 2.00000 247 -1.1548 2.00000 248 -1.1286 2.00000 249 -1.1023 2.00000 250 -1.0946 2.00000 251 -1.0435 2.00000 252 -1.0310 2.00000 253 -1.0166 2.00000 254 -0.9993 2.00000 255 -0.9805 2.00000 256 -0.9781 2.00000 257 -0.9392 2.00000 258 -0.9177 2.00000 259 -0.9034 2.00000 260 -0.8860 2.00000 261 -0.8856 2.00000 262 -0.8477 2.00000 263 -0.8425 2.00000 264 -0.8274 2.00000 265 -0.8246 2.00000 266 -0.7952 2.00000 267 -0.7927 2.00000 268 -0.7912 2.00000 269 -0.7848 2.00000 270 -0.7661 2.00000 271 -0.7307 2.00000 272 -0.7196 2.00000 273 -0.6865 2.00000 274 -0.6641 2.00000 275 -0.6203 2.00000 276 -0.5625 2.00000 277 -0.5544 2.00000 278 -0.5266 2.00000 279 -0.3958 2.00000 280 -0.3844 2.00000 281 4.9759 0.00000 282 5.1841 0.00000 283 6.0853 0.00000 284 6.2137 0.00000 285 6.5097 0.00000 286 6.5840 0.00000 287 6.6325 0.00000 288 6.6683 0.00000 289 6.8370 0.00000 290 6.9117 0.00000 291 7.0910 0.00000 292 7.1034 0.00000 293 7.2187 0.00000 294 7.2431 0.00000 295 7.2831 0.00000 296 7.3063 0.00000 297 7.3522 0.00000 298 7.4593 0.00000 299 7.4673 0.00000 300 7.5326 0.00000 301 7.6347 0.00000 302 7.6707 0.00000 303 7.6975 0.00000 304 7.7238 0.00000 305 7.7410 0.00000 306 7.7778 0.00000 307 7.8471 0.00000 308 7.8848 0.00000 309 7.8930 0.00000 310 7.9286 0.00000 311 7.9543 0.00000 312 7.9915 0.00000 313 8.0089 0.00000 314 8.0765 0.00000 315 8.0934 0.00000 316 8.1307 0.00000 317 8.1595 0.00000 318 8.1612 0.00000 319 8.2214 0.00000 320 8.2517 0.00000 321 8.2944 0.00000 322 8.3001 0.00000 323 8.3805 0.00000 324 8.3879 0.00000 325 8.4042 0.00000 326 8.4414 0.00000 327 8.4597 0.00000 328 8.4887 0.00000 329 8.5329 0.00000 330 8.5445 0.00000 331 8.5869 0.00000 332 8.6217 0.00000 333 8.6542 0.00000 334 8.6686 0.00000 335 8.7337 0.00000 336 8.7394 0.00000 337 8.7690 0.00000 338 8.8026 0.00000 339 8.8478 0.00000 340 8.9003 0.00000 341 8.9344 0.00000 342 8.9353 0.00000 343 8.9677 0.00000 344 8.9711 0.00000 345 8.9909 0.00000 346 8.9997 0.00000 347 9.0839 0.00000 348 9.1493 0.00000 349 9.1681 0.00000 350 9.1792 0.00000 351 9.2149 0.00000 352 9.2331 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0860 2.00000 2 -28.0860 2.00000 3 -27.7884 2.00000 4 -27.7884 2.00000 5 -27.5806 2.00000 6 -27.5805 2.00000 7 -27.5734 2.00000 8 -27.5733 2.00000 9 -23.4180 2.00000 10 -23.4114 2.00000 11 -23.3589 2.00000 12 -23.3517 2.00000 13 -23.1884 2.00000 14 -23.1783 2.00000 15 -23.1163 2.00000 16 -23.1123 2.00000 17 -20.0767 2.00000 18 -20.0454 2.00000 19 -19.8788 2.00000 20 -19.8358 2.00000 21 -19.7677 2.00000 22 -19.7657 2.00000 23 -19.7488 2.00000 24 -19.7274 2.00000 25 -19.7238 2.00000 26 -19.6981 2.00000 27 -19.6527 2.00000 28 -19.6486 2.00000 29 -19.6160 2.00000 30 -19.6137 2.00000 31 -19.5540 2.00000 32 -19.5538 2.00000 33 -19.5401 2.00000 34 -19.5290 2.00000 35 -19.5265 2.00000 36 -19.5243 2.00000 37 -19.2783 2.00000 38 -19.2564 2.00000 39 -19.2153 2.00000 40 -19.1923 2.00000 41 -19.1917 2.00000 42 -19.1762 2.00000 43 -19.1667 2.00000 44 -19.1554 2.00000 45 -19.1447 2.00000 46 -19.1408 2.00000 47 -19.0602 2.00000 48 -19.0489 2.00000 49 -19.0314 2.00000 50 -19.0169 2.00000 51 -19.0079 2.00000 52 -18.9934 2.00000 53 -18.9912 2.00000 54 -18.9637 2.00000 55 -18.9408 2.00000 56 -18.9139 2.00000 57 -18.9139 2.00000 58 -18.9097 2.00000 59 -18.8503 2.00000 60 -18.8441 2.00000 61 -18.7965 2.00000 62 -18.7869 2.00000 63 -13.4330 2.00000 64 -13.4316 2.00000 65 -13.0130 2.00000 66 -13.0109 2.00000 67 -12.8780 2.00000 68 -12.8759 2.00000 69 -12.7494 2.00000 70 -12.7449 2.00000 71 -11.6063 2.00000 72 -11.6054 2.00000 73 -11.5847 2.00000 74 -11.5844 2.00000 75 -11.5584 2.00000 76 -11.5580 2.00000 77 -11.3260 2.00000 78 -11.3257 2.00000 79 -11.2907 2.00000 80 -11.2893 2.00000 81 -11.2748 2.00000 82 -11.2745 2.00000 83 -11.1694 2.00000 84 -11.1605 2.00000 85 -11.1291 2.00000 86 -11.1241 2.00000 87 -11.0990 2.00000 88 -11.0952 2.00000 89 -11.0773 2.00000 90 -11.0728 2.00000 91 -11.0727 2.00000 92 -11.0720 2.00000 93 -11.0563 2.00000 94 -11.0563 2.00000 95 -9.4753 2.00000 96 -9.2830 2.00000 97 -9.2593 2.00000 98 -9.1243 2.00000 99 -9.1069 2.00000 100 -8.9011 2.00000 101 -8.9011 2.00000 102 -8.6378 2.00000 103 -8.0632 2.00000 104 -7.9851 2.00000 105 -7.7479 2.00000 106 -7.7293 2.00000 107 -7.7037 2.00000 108 -7.6817 2.00000 109 -7.6259 2.00000 110 -7.5764 2.00000 111 -7.5076 2.00000 112 -7.5058 2.00000 113 -7.4565 2.00000 114 -7.4421 2.00000 115 -7.4379 2.00000 116 -7.4258 2.00000 117 -7.3716 2.00000 118 -7.3643 2.00000 119 -7.3361 2.00000 120 -7.3283 2.00000 121 -7.2729 2.00000 122 -7.2696 2.00000 123 -7.2231 2.00000 124 -7.1132 2.00000 125 -7.0570 2.00000 126 -6.9892 2.00000 127 -6.9857 2.00000 128 -6.9012 2.00000 129 -6.8129 2.00000 130 -6.7792 2.00000 131 -6.6181 2.00000 132 -6.6051 2.00000 133 -6.5991 2.00000 134 -6.5612 2.00000 135 -6.5350 2.00000 136 -6.5008 2.00000 137 -6.4595 2.00000 138 -6.4406 2.00000 139 -6.3376 2.00000 140 -6.2672 2.00000 141 -6.2384 2.00000 142 -6.2182 2.00000 143 -6.1180 2.00000 144 -6.1024 2.00000 145 -6.0055 2.00000 146 -5.9556 2.00000 147 -5.7498 2.00000 148 -5.7407 2.00000 149 -5.3596 2.00000 150 -5.2712 2.00000 151 -5.1336 2.00000 152 -5.0972 2.00000 153 -5.0310 2.00000 154 -5.0201 2.00000 155 -4.9343 2.00000 156 -4.8669 2.00000 157 -4.7806 2.00000 158 -4.7237 2.00000 159 -4.6677 2.00000 160 -4.6265 2.00000 161 -4.5157 2.00000 162 -4.4510 2.00000 163 -4.4220 2.00000 164 -4.3937 2.00000 165 -4.3485 2.00000 166 -4.3478 2.00000 167 -4.1588 2.00000 168 -4.1284 2.00000 169 -3.8177 2.00000 170 -3.7155 2.00000 171 -3.7096 2.00000 172 -3.6129 2.00000 173 -3.5716 2.00000 174 -3.5697 2.00000 175 -3.5513 2.00000 176 -3.5175 2.00000 177 -3.5027 2.00000 178 -3.4492 2.00000 179 -3.4220 2.00000 180 -3.4167 2.00000 181 -3.3808 2.00000 182 -3.2981 2.00000 183 -3.2718 2.00000 184 -3.2700 2.00000 185 -3.2211 2.00000 186 -3.1968 2.00000 187 -3.1680 2.00000 188 -3.1577 2.00000 189 -3.1481 2.00000 190 -3.0954 2.00000 191 -3.0347 2.00000 192 -3.0302 2.00000 193 -2.9725 2.00000 194 -2.9670 2.00000 195 -2.9016 2.00000 196 -2.8986 2.00000 197 -2.8967 2.00000 198 -2.8707 2.00000 199 -2.7804 2.00000 200 -2.7794 2.00000 201 -2.7239 2.00000 202 -2.6748 2.00000 203 -2.6197 2.00000 204 -2.6126 2.00000 205 -2.6109 2.00000 206 -2.5946 2.00000 207 -2.5855 2.00000 208 -2.5058 2.00000 209 -2.4331 2.00000 210 -2.4024 2.00000 211 -2.3645 2.00000 212 -2.2829 2.00000 213 -2.2509 2.00000 214 -2.2325 2.00000 215 -2.1940 2.00000 216 -2.1582 2.00000 217 -2.1582 2.00000 218 -2.0796 2.00000 219 -1.9982 2.00000 220 -1.9528 2.00000 221 -1.9409 2.00000 222 -1.9266 2.00000 223 -1.9138 2.00000 224 -1.8093 2.00000 225 -1.7824 2.00000 226 -1.7783 2.00000 227 -1.7680 2.00000 228 -1.7239 2.00000 229 -1.6816 2.00000 230 -1.6358 2.00000 231 -1.6082 2.00000 232 -1.5294 2.00000 233 -1.5191 2.00000 234 -1.5054 2.00000 235 -1.4636 2.00000 236 -1.4408 2.00000 237 -1.3208 2.00000 238 -1.3102 2.00000 239 -1.2790 2.00000 240 -1.2694 2.00000 241 -1.2666 2.00000 242 -1.2434 2.00000 243 -1.1965 2.00000 244 -1.1950 2.00000 245 -1.1882 2.00000 246 -1.1671 2.00000 247 -1.1660 2.00000 248 -1.1067 2.00000 249 -1.0939 2.00000 250 -1.0684 2.00000 251 -1.0480 2.00000 252 -1.0247 2.00000 253 -1.0067 2.00000 254 -1.0027 2.00000 255 -0.9865 2.00000 256 -0.9766 2.00000 257 -0.9405 2.00000 258 -0.9194 2.00000 259 -0.9070 2.00000 260 -0.8953 2.00000 261 -0.8877 2.00000 262 -0.8605 2.00000 263 -0.8585 2.00000 264 -0.8366 2.00000 265 -0.8230 2.00000 266 -0.8166 2.00000 267 -0.8002 2.00000 268 -0.7786 2.00000 269 -0.7502 2.00000 270 -0.7430 2.00000 271 -0.7362 2.00000 272 -0.7080 2.00000 273 -0.6993 2.00000 274 -0.6699 2.00000 275 -0.6241 2.00000 276 -0.5742 2.00000 277 -0.5497 2.00000 278 -0.5297 2.00000 279 -0.3890 2.00000 280 -0.3801 2.00000 281 5.1684 0.00000 282 5.3686 0.00000 283 5.4589 0.00000 284 6.0550 0.00000 285 6.4766 0.00000 286 6.6206 0.00000 287 6.8087 0.00000 288 6.8356 0.00000 289 6.9402 0.00000 290 6.9717 0.00000 291 7.0676 0.00000 292 7.1431 0.00000 293 7.2769 0.00000 294 7.2810 0.00000 295 7.3329 0.00000 296 7.3380 0.00000 297 7.3561 0.00000 298 7.4397 0.00000 299 7.4455 0.00000 300 7.4934 0.00000 301 7.5107 0.00000 302 7.6898 0.00000 303 7.7309 0.00000 304 7.7561 0.00000 305 7.7704 0.00000 306 7.8091 0.00000 307 7.8182 0.00000 308 7.8817 0.00000 309 7.8840 0.00000 310 7.8968 0.00000 311 7.9592 0.00000 312 7.9913 0.00000 313 7.9993 0.00000 314 8.0359 0.00000 315 8.0844 0.00000 316 8.0876 0.00000 317 8.1403 0.00000 318 8.1863 0.00000 319 8.2176 0.00000 320 8.2341 0.00000 321 8.2496 0.00000 322 8.2922 0.00000 323 8.3584 0.00000 324 8.3893 0.00000 325 8.4237 0.00000 326 8.4584 0.00000 327 8.4674 0.00000 328 8.5344 0.00000 329 8.5345 0.00000 330 8.5948 0.00000 331 8.6122 0.00000 332 8.6453 0.00000 333 8.6471 0.00000 334 8.6805 0.00000 335 8.7044 0.00000 336 8.7110 0.00000 337 8.7850 0.00000 338 8.8039 0.00000 339 8.8268 0.00000 340 8.8300 0.00000 341 8.8418 0.00000 342 8.8478 0.00000 343 8.9176 0.00000 344 8.9383 0.00000 345 8.9943 0.00000 346 9.0007 0.00000 347 9.0424 0.00000 348 9.1701 0.00000 349 9.1987 0.00000 350 9.2001 0.00000 351 9.2304 0.00000 352 9.2398 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0860 2.00000 2 -28.0860 2.00000 3 -27.7884 2.00000 4 -27.7884 2.00000 5 -27.5806 2.00000 6 -27.5805 2.00000 7 -27.5734 2.00000 8 -27.5733 2.00000 9 -23.4193 2.00000 10 -23.4093 2.00000 11 -23.3568 2.00000 12 -23.3533 2.00000 13 -23.1877 2.00000 14 -23.1798 2.00000 15 -23.1175 2.00000 16 -23.1114 2.00000 17 -20.0727 2.00000 18 -20.0517 2.00000 19 -19.8947 2.00000 20 -19.8183 2.00000 21 -19.7752 2.00000 22 -19.7622 2.00000 23 -19.7453 2.00000 24 -19.7283 2.00000 25 -19.7112 2.00000 26 -19.7045 2.00000 27 -19.6494 2.00000 28 -19.6458 2.00000 29 -19.6145 2.00000 30 -19.6141 2.00000 31 -19.5773 2.00000 32 -19.5481 2.00000 33 -19.5392 2.00000 34 -19.5314 2.00000 35 -19.5230 2.00000 36 -19.5133 2.00000 37 -19.2842 2.00000 38 -19.2475 2.00000 39 -19.2042 2.00000 40 -19.2041 2.00000 41 -19.1871 2.00000 42 -19.1725 2.00000 43 -19.1648 2.00000 44 -19.1515 2.00000 45 -19.1509 2.00000 46 -19.1326 2.00000 47 -19.0771 2.00000 48 -19.0442 2.00000 49 -19.0398 2.00000 50 -19.0188 2.00000 51 -19.0046 2.00000 52 -18.9943 2.00000 53 -18.9790 2.00000 54 -18.9734 2.00000 55 -18.9416 2.00000 56 -18.9163 2.00000 57 -18.9145 2.00000 58 -18.9104 2.00000 59 -18.8521 2.00000 60 -18.8418 2.00000 61 -18.7947 2.00000 62 -18.7873 2.00000 63 -13.4365 2.00000 64 -13.4356 2.00000 65 -13.0062 2.00000 66 -13.0050 2.00000 67 -12.8786 2.00000 68 -12.8750 2.00000 69 -12.7497 2.00000 70 -12.7442 2.00000 71 -11.6066 2.00000 72 -11.6059 2.00000 73 -11.5857 2.00000 74 -11.5840 2.00000 75 -11.5614 2.00000 76 -11.5608 2.00000 77 -11.3264 2.00000 78 -11.3260 2.00000 79 -11.2918 2.00000 80 -11.2881 2.00000 81 -11.2751 2.00000 82 -11.2736 2.00000 83 -11.1704 2.00000 84 -11.1621 2.00000 85 -11.1296 2.00000 86 -11.1225 2.00000 87 -11.0989 2.00000 88 -11.0953 2.00000 89 -11.0758 2.00000 90 -11.0736 2.00000 91 -11.0726 2.00000 92 -11.0726 2.00000 93 -11.0564 2.00000 94 -11.0551 2.00000 95 -9.4094 2.00000 96 -9.2230 2.00000 97 -9.2146 2.00000 98 -9.2105 2.00000 99 -9.0271 2.00000 100 -8.9623 2.00000 101 -8.9359 2.00000 102 -8.7549 2.00000 103 -8.0282 2.00000 104 -8.0254 2.00000 105 -7.8150 2.00000 106 -7.7239 2.00000 107 -7.7167 2.00000 108 -7.6899 2.00000 109 -7.5548 2.00000 110 -7.5359 2.00000 111 -7.5201 2.00000 112 -7.5161 2.00000 113 -7.5161 2.00000 114 -7.4521 2.00000 115 -7.4498 2.00000 116 -7.4437 2.00000 117 -7.4162 2.00000 118 -7.3554 2.00000 119 -7.3537 2.00000 120 -7.3268 2.00000 121 -7.2360 2.00000 122 -7.1952 2.00000 123 -7.1858 2.00000 124 -7.1400 2.00000 125 -7.0921 2.00000 126 -6.9805 2.00000 127 -6.9029 2.00000 128 -6.8955 2.00000 129 -6.7519 2.00000 130 -6.7466 2.00000 131 -6.6850 2.00000 132 -6.6386 2.00000 133 -6.5716 2.00000 134 -6.5594 2.00000 135 -6.5465 2.00000 136 -6.4948 2.00000 137 -6.3792 2.00000 138 -6.3595 2.00000 139 -6.3465 2.00000 140 -6.3059 2.00000 141 -6.2991 2.00000 142 -6.1840 2.00000 143 -6.1761 2.00000 144 -6.1467 2.00000 145 -5.9791 2.00000 146 -5.9768 2.00000 147 -5.7579 2.00000 148 -5.7157 2.00000 149 -5.3415 2.00000 150 -5.2819 2.00000 151 -5.1026 2.00000 152 -5.0663 2.00000 153 -5.0307 2.00000 154 -5.0170 2.00000 155 -4.9769 2.00000 156 -4.8689 2.00000 157 -4.8198 2.00000 158 -4.6941 2.00000 159 -4.6133 2.00000 160 -4.5881 2.00000 161 -4.5479 2.00000 162 -4.4904 2.00000 163 -4.4453 2.00000 164 -4.3889 2.00000 165 -4.3484 2.00000 166 -4.3099 2.00000 167 -4.2240 2.00000 168 -4.2033 2.00000 169 -3.7812 2.00000 170 -3.7775 2.00000 171 -3.7225 2.00000 172 -3.6129 2.00000 173 -3.5983 2.00000 174 -3.5569 2.00000 175 -3.4803 2.00000 176 -3.4504 2.00000 177 -3.4317 2.00000 178 -3.4172 2.00000 179 -3.3953 2.00000 180 -3.3714 2.00000 181 -3.3251 2.00000 182 -3.3013 2.00000 183 -3.2417 2.00000 184 -3.2185 2.00000 185 -3.2047 2.00000 186 -3.1884 2.00000 187 -3.1524 2.00000 188 -3.1502 2.00000 189 -3.1293 2.00000 190 -3.0965 2.00000 191 -3.0830 2.00000 192 -3.0622 2.00000 193 -2.9873 2.00000 194 -2.9732 2.00000 195 -2.9586 2.00000 196 -2.9062 2.00000 197 -2.8712 2.00000 198 -2.8646 2.00000 199 -2.8437 2.00000 200 -2.8374 2.00000 201 -2.7420 2.00000 202 -2.6749 2.00000 203 -2.6716 2.00000 204 -2.6571 2.00000 205 -2.6522 2.00000 206 -2.6399 2.00000 207 -2.5925 2.00000 208 -2.5582 2.00000 209 -2.4123 2.00000 210 -2.3939 2.00000 211 -2.3246 2.00000 212 -2.2813 2.00000 213 -2.2800 2.00000 214 -2.2551 2.00000 215 -2.2059 2.00000 216 -2.2018 2.00000 217 -2.1420 2.00000 218 -1.9867 2.00000 219 -1.9828 2.00000 220 -1.9504 2.00000 221 -1.9164 2.00000 222 -1.8886 2.00000 223 -1.8521 2.00000 224 -1.8107 2.00000 225 -1.7756 2.00000 226 -1.7677 2.00000 227 -1.7641 2.00000 228 -1.7228 2.00000 229 -1.6185 2.00000 230 -1.6077 2.00000 231 -1.5918 2.00000 232 -1.5888 2.00000 233 -1.5400 2.00000 234 -1.5393 2.00000 235 -1.4925 2.00000 236 -1.4552 2.00000 237 -1.3254 2.00000 238 -1.3031 2.00000 239 -1.2998 2.00000 240 -1.2541 2.00000 241 -1.2430 2.00000 242 -1.2225 2.00000 243 -1.2056 2.00000 244 -1.1864 2.00000 245 -1.1806 2.00000 246 -1.1615 2.00000 247 -1.1208 2.00000 248 -1.1055 2.00000 249 -1.1031 2.00000 250 -1.0831 2.00000 251 -1.0697 2.00000 252 -1.0393 2.00000 253 -0.9854 2.00000 254 -0.9820 2.00000 255 -0.9813 2.00000 256 -0.9657 2.00000 257 -0.9591 2.00000 258 -0.9302 2.00000 259 -0.9290 2.00000 260 -0.9130 2.00000 261 -0.8948 2.00000 262 -0.8823 2.00000 263 -0.8633 2.00000 264 -0.8445 2.00000 265 -0.8289 2.00000 266 -0.8250 2.00000 267 -0.8227 2.00000 268 -0.8159 2.00000 269 -0.7847 2.00000 270 -0.7703 2.00000 271 -0.7577 2.00000 272 -0.6857 2.00000 273 -0.6757 2.00000 274 -0.6603 2.00000 275 -0.6052 2.00000 276 -0.5782 2.00000 277 -0.5643 2.00000 278 -0.5423 2.00000 279 -0.3929 2.00000 280 -0.3632 2.00000 281 5.2090 0.00000 282 5.4367 0.00000 283 6.1777 0.00000 284 6.2097 0.00000 285 6.2486 0.00000 286 6.4478 0.00000 287 6.7610 0.00000 288 6.7865 0.00000 289 6.8070 0.00000 290 6.8411 0.00000 291 6.9401 0.00000 292 7.0420 0.00000 293 7.0454 0.00000 294 7.1225 0.00000 295 7.1670 0.00000 296 7.2451 0.00000 297 7.3412 0.00000 298 7.3455 0.00000 299 7.3480 0.00000 300 7.5639 0.00000 301 7.5770 0.00000 302 7.6276 0.00000 303 7.6961 0.00000 304 7.7154 0.00000 305 7.7489 0.00000 306 7.7830 0.00000 307 7.7899 0.00000 308 7.8166 0.00000 309 7.9688 0.00000 310 7.9977 0.00000 311 8.0021 0.00000 312 8.0227 0.00000 313 8.0260 0.00000 314 8.0514 0.00000 315 8.0996 0.00000 316 8.1348 0.00000 317 8.2005 0.00000 318 8.2227 0.00000 319 8.2229 0.00000 320 8.2596 0.00000 321 8.2821 0.00000 322 8.3166 0.00000 323 8.3932 0.00000 324 8.4449 0.00000 325 8.4644 0.00000 326 8.4812 0.00000 327 8.5410 0.00000 328 8.5426 0.00000 329 8.5668 0.00000 330 8.6316 0.00000 331 8.6590 0.00000 332 8.7215 0.00000 333 8.7503 0.00000 334 8.7579 0.00000 335 8.8221 0.00000 336 8.8428 0.00000 337 8.8480 0.00000 338 8.8664 0.00000 339 8.8760 0.00000 340 8.8792 0.00000 341 8.8810 0.00000 342 8.9173 0.00000 343 8.9342 0.00000 344 8.9617 0.00000 345 8.9898 0.00000 346 9.0384 0.00000 347 9.0603 0.00000 348 9.0719 0.00000 349 9.1068 0.00000 350 9.1356 0.00000 351 9.1813 0.00000 352 9.2301 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0860 2.00000 2 -28.0860 2.00000 3 -27.7884 2.00000 4 -27.7884 2.00000 5 -27.5806 2.00000 6 -27.5806 2.00000 7 -27.5734 2.00000 8 -27.5734 2.00000 9 -23.4185 2.00000 10 -23.4102 2.00000 11 -23.3578 2.00000 12 -23.3524 2.00000 13 -23.1883 2.00000 14 -23.1793 2.00000 15 -23.1170 2.00000 16 -23.1119 2.00000 17 -20.0728 2.00000 18 -20.0518 2.00000 19 -19.8951 2.00000 20 -19.8188 2.00000 21 -19.7680 2.00000 22 -19.7675 2.00000 23 -19.7478 2.00000 24 -19.7180 2.00000 25 -19.7152 2.00000 26 -19.7095 2.00000 27 -19.6501 2.00000 28 -19.6477 2.00000 29 -19.6151 2.00000 30 -19.6147 2.00000 31 -19.5727 2.00000 32 -19.5527 2.00000 33 -19.5352 2.00000 34 -19.5341 2.00000 35 -19.5220 2.00000 36 -19.5132 2.00000 37 -19.2796 2.00000 38 -19.2528 2.00000 39 -19.2092 2.00000 40 -19.1979 2.00000 41 -19.1888 2.00000 42 -19.1737 2.00000 43 -19.1662 2.00000 44 -19.1524 2.00000 45 -19.1490 2.00000 46 -19.1329 2.00000 47 -19.0697 2.00000 48 -19.0439 2.00000 49 -19.0432 2.00000 50 -19.0272 2.00000 51 -18.9943 2.00000 52 -18.9914 2.00000 53 -18.9865 2.00000 54 -18.9728 2.00000 55 -18.9417 2.00000 56 -18.9167 2.00000 57 -18.9146 2.00000 58 -18.9102 2.00000 59 -18.8509 2.00000 60 -18.8430 2.00000 61 -18.7953 2.00000 62 -18.7869 2.00000 63 -13.4360 2.00000 64 -13.4360 2.00000 65 -13.0059 2.00000 66 -13.0053 2.00000 67 -12.8770 2.00000 68 -12.8767 2.00000 69 -12.7469 2.00000 70 -12.7468 2.00000 71 -11.6065 2.00000 72 -11.6062 2.00000 73 -11.5852 2.00000 74 -11.5845 2.00000 75 -11.5612 2.00000 76 -11.5609 2.00000 77 -11.3263 2.00000 78 -11.3262 2.00000 79 -11.2907 2.00000 80 -11.2897 2.00000 81 -11.2748 2.00000 82 -11.2740 2.00000 83 -11.1666 2.00000 84 -11.1663 2.00000 85 -11.1259 2.00000 86 -11.1259 2.00000 87 -11.0971 2.00000 88 -11.0970 2.00000 89 -11.0750 2.00000 90 -11.0747 2.00000 91 -11.0726 2.00000 92 -11.0724 2.00000 93 -11.0558 2.00000 94 -11.0557 2.00000 95 -9.4117 2.00000 96 -9.2207 2.00000 97 -9.2097 2.00000 98 -9.2024 2.00000 99 -9.0325 2.00000 100 -8.9724 2.00000 101 -8.9400 2.00000 102 -8.7480 2.00000 103 -8.0285 2.00000 104 -8.0249 2.00000 105 -7.8201 2.00000 106 -7.7325 2.00000 107 -7.7127 2.00000 108 -7.6624 2.00000 109 -7.5878 2.00000 110 -7.5568 2.00000 111 -7.5276 2.00000 112 -7.5173 2.00000 113 -7.4949 2.00000 114 -7.4656 2.00000 115 -7.4445 2.00000 116 -7.4136 2.00000 117 -7.3971 2.00000 118 -7.3726 2.00000 119 -7.3342 2.00000 120 -7.3189 2.00000 121 -7.2355 2.00000 122 -7.2057 2.00000 123 -7.1869 2.00000 124 -7.1612 2.00000 125 -7.0964 2.00000 126 -6.9729 2.00000 127 -6.8995 2.00000 128 -6.8934 2.00000 129 -6.7468 2.00000 130 -6.7305 2.00000 131 -6.7234 2.00000 132 -6.6533 2.00000 133 -6.5545 2.00000 134 -6.5504 2.00000 135 -6.5498 2.00000 136 -6.5125 2.00000 137 -6.3689 2.00000 138 -6.3571 2.00000 139 -6.3217 2.00000 140 -6.3129 2.00000 141 -6.3018 2.00000 142 -6.1775 2.00000 143 -6.1730 2.00000 144 -6.1661 2.00000 145 -5.9875 2.00000 146 -5.9654 2.00000 147 -5.7478 2.00000 148 -5.7273 2.00000 149 -5.3194 2.00000 150 -5.2944 2.00000 151 -5.0904 2.00000 152 -5.0860 2.00000 153 -5.0362 2.00000 154 -5.0282 2.00000 155 -4.9278 2.00000 156 -4.9233 2.00000 157 -4.7679 2.00000 158 -4.7361 2.00000 159 -4.6068 2.00000 160 -4.6034 2.00000 161 -4.4995 2.00000 162 -4.4955 2.00000 163 -4.4395 2.00000 164 -4.4247 2.00000 165 -4.3443 2.00000 166 -4.3187 2.00000 167 -4.2331 2.00000 168 -4.1986 2.00000 169 -3.7861 2.00000 170 -3.7780 2.00000 171 -3.7064 2.00000 172 -3.6151 2.00000 173 -3.5830 2.00000 174 -3.5681 2.00000 175 -3.4910 2.00000 176 -3.4673 2.00000 177 -3.4215 2.00000 178 -3.4171 2.00000 179 -3.3836 2.00000 180 -3.3776 2.00000 181 -3.3440 2.00000 182 -3.2737 2.00000 183 -3.2301 2.00000 184 -3.2244 2.00000 185 -3.1935 2.00000 186 -3.1852 2.00000 187 -3.1693 2.00000 188 -3.1634 2.00000 189 -3.1340 2.00000 190 -3.0881 2.00000 191 -3.0779 2.00000 192 -3.0573 2.00000 193 -2.9792 2.00000 194 -2.9533 2.00000 195 -2.9423 2.00000 196 -2.9019 2.00000 197 -2.8727 2.00000 198 -2.8457 2.00000 199 -2.8436 2.00000 200 -2.8400 2.00000 201 -2.7533 2.00000 202 -2.7448 2.00000 203 -2.6708 2.00000 204 -2.6610 2.00000 205 -2.6349 2.00000 206 -2.6145 2.00000 207 -2.5979 2.00000 208 -2.5797 2.00000 209 -2.4015 2.00000 210 -2.3777 2.00000 211 -2.3197 2.00000 212 -2.3032 2.00000 213 -2.2812 2.00000 214 -2.2261 2.00000 215 -2.2238 2.00000 216 -2.1988 2.00000 217 -2.1368 2.00000 218 -2.0055 2.00000 219 -1.9944 2.00000 220 -1.9369 2.00000 221 -1.9273 2.00000 222 -1.8971 2.00000 223 -1.8317 2.00000 224 -1.8124 2.00000 225 -1.7868 2.00000 226 -1.7813 2.00000 227 -1.7590 2.00000 228 -1.7409 2.00000 229 -1.6106 2.00000 230 -1.6023 2.00000 231 -1.5928 2.00000 232 -1.5846 2.00000 233 -1.5588 2.00000 234 -1.5208 2.00000 235 -1.4667 2.00000 236 -1.4522 2.00000 237 -1.3295 2.00000 238 -1.2956 2.00000 239 -1.2803 2.00000 240 -1.2770 2.00000 241 -1.2606 2.00000 242 -1.2181 2.00000 243 -1.2092 2.00000 244 -1.1983 2.00000 245 -1.1737 2.00000 246 -1.1647 2.00000 247 -1.1417 2.00000 248 -1.1143 2.00000 249 -1.1038 2.00000 250 -1.0561 2.00000 251 -1.0508 2.00000 252 -1.0450 2.00000 253 -1.0143 2.00000 254 -0.9988 2.00000 255 -0.9819 2.00000 256 -0.9790 2.00000 257 -0.9608 2.00000 258 -0.9050 2.00000 259 -0.8972 2.00000 260 -0.8866 2.00000 261 -0.8672 2.00000 262 -0.8626 2.00000 263 -0.8512 2.00000 264 -0.8437 2.00000 265 -0.8344 2.00000 266 -0.8312 2.00000 267 -0.8267 2.00000 268 -0.8214 2.00000 269 -0.8025 2.00000 270 -0.7996 2.00000 271 -0.7418 2.00000 272 -0.7182 2.00000 273 -0.6774 2.00000 274 -0.6600 2.00000 275 -0.6308 2.00000 276 -0.5661 2.00000 277 -0.5557 2.00000 278 -0.5209 2.00000 279 -0.3913 2.00000 280 -0.3820 2.00000 281 5.3715 0.00000 282 5.7116 0.00000 283 5.7674 0.00000 284 5.8168 0.00000 285 6.3690 0.00000 286 6.4625 0.00000 287 6.6163 0.00000 288 6.7337 0.00000 289 6.8626 0.00000 290 6.8978 0.00000 291 7.0666 0.00000 292 7.0673 0.00000 293 7.1331 0.00000 294 7.1699 0.00000 295 7.2051 0.00000 296 7.2912 0.00000 297 7.3523 0.00000 298 7.4194 0.00000 299 7.4823 0.00000 300 7.5056 0.00000 301 7.5492 0.00000 302 7.6221 0.00000 303 7.6235 0.00000 304 7.7426 0.00000 305 7.7908 0.00000 306 7.7951 0.00000 307 7.8797 0.00000 308 7.8827 0.00000 309 7.9046 0.00000 310 7.9368 0.00000 311 7.9403 0.00000 312 8.0188 0.00000 313 8.0261 0.00000 314 8.0651 0.00000 315 8.1207 0.00000 316 8.1346 0.00000 317 8.1536 0.00000 318 8.1654 0.00000 319 8.1777 0.00000 320 8.2480 0.00000 321 8.3572 0.00000 322 8.3935 0.00000 323 8.4098 0.00000 324 8.4364 0.00000 325 8.4444 0.00000 326 8.4656 0.00000 327 8.4714 0.00000 328 8.5331 0.00000 329 8.5512 0.00000 330 8.5908 0.00000 331 8.6048 0.00000 332 8.6398 0.00000 333 8.6424 0.00000 334 8.7326 0.00000 335 8.7582 0.00000 336 8.7763 0.00000 337 8.8088 0.00000 338 8.8150 0.00000 339 8.8433 0.00000 340 8.8759 0.00000 341 8.9295 0.00000 342 8.9499 0.00000 343 9.0084 0.00000 344 9.0185 0.00000 345 9.0670 0.00000 346 9.0887 0.00000 347 9.1157 0.00000 348 9.1308 0.00000 349 9.1309 0.00000 350 9.1778 0.00000 351 9.2269 0.00000 352 9.2539 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0860 2.00000 2 -28.0860 2.00000 3 -27.7884 2.00000 4 -27.7884 2.00000 5 -27.5806 2.00000 6 -27.5805 2.00000 7 -27.5734 2.00000 8 -27.5733 2.00000 9 -23.4176 2.00000 10 -23.4110 2.00000 11 -23.3588 2.00000 12 -23.3516 2.00000 13 -23.1888 2.00000 14 -23.1787 2.00000 15 -23.1165 2.00000 16 -23.1125 2.00000 17 -20.0729 2.00000 18 -20.0518 2.00000 19 -19.8947 2.00000 20 -19.8177 2.00000 21 -19.7697 2.00000 22 -19.7623 2.00000 23 -19.7517 2.00000 24 -19.7273 2.00000 25 -19.7159 2.00000 26 -19.6986 2.00000 27 -19.6503 2.00000 28 -19.6492 2.00000 29 -19.6168 2.00000 30 -19.6143 2.00000 31 -19.5702 2.00000 32 -19.5552 2.00000 33 -19.5380 2.00000 34 -19.5315 2.00000 35 -19.5211 2.00000 36 -19.5129 2.00000 37 -19.2741 2.00000 38 -19.2565 2.00000 39 -19.2163 2.00000 40 -19.1916 2.00000 41 -19.1911 2.00000 42 -19.1747 2.00000 43 -19.1672 2.00000 44 -19.1526 2.00000 45 -19.1485 2.00000 46 -19.1332 2.00000 47 -19.0673 2.00000 48 -19.0493 2.00000 49 -19.0269 2.00000 50 -19.0179 2.00000 51 -19.0171 2.00000 52 -18.9938 2.00000 53 -18.9773 2.00000 54 -18.9768 2.00000 55 -18.9420 2.00000 56 -18.9166 2.00000 57 -18.9144 2.00000 58 -18.9101 2.00000 59 -18.8492 2.00000 60 -18.8443 2.00000 61 -18.7959 2.00000 62 -18.7865 2.00000 63 -13.4365 2.00000 64 -13.4355 2.00000 65 -13.0056 2.00000 66 -13.0056 2.00000 67 -12.8781 2.00000 68 -12.8754 2.00000 69 -12.7497 2.00000 70 -12.7440 2.00000 71 -11.6064 2.00000 72 -11.6064 2.00000 73 -11.5864 2.00000 74 -11.5833 2.00000 75 -11.5612 2.00000 76 -11.5609 2.00000 77 -11.3265 2.00000 78 -11.3260 2.00000 79 -11.2910 2.00000 80 -11.2893 2.00000 81 -11.2746 2.00000 82 -11.2746 2.00000 83 -11.1710 2.00000 84 -11.1612 2.00000 85 -11.1290 2.00000 86 -11.1239 2.00000 87 -11.0994 2.00000 88 -11.0948 2.00000 89 -11.0761 2.00000 90 -11.0732 2.00000 91 -11.0731 2.00000 92 -11.0722 2.00000 93 -11.0563 2.00000 94 -11.0551 2.00000 95 -9.4135 2.00000 96 -9.2178 2.00000 97 -9.2081 2.00000 98 -9.1905 2.00000 99 -9.0419 2.00000 100 -8.9752 2.00000 101 -8.9482 2.00000 102 -8.7416 2.00000 103 -8.0292 2.00000 104 -8.0251 2.00000 105 -7.8248 2.00000 106 -7.7392 2.00000 107 -7.7018 2.00000 108 -7.6447 2.00000 109 -7.6122 2.00000 110 -7.5525 2.00000 111 -7.5498 2.00000 112 -7.4943 2.00000 113 -7.4705 2.00000 114 -7.4691 2.00000 115 -7.4656 2.00000 116 -7.4260 2.00000 117 -7.3845 2.00000 118 -7.3740 2.00000 119 -7.3115 2.00000 120 -7.2936 2.00000 121 -7.2466 2.00000 122 -7.2381 2.00000 123 -7.1844 2.00000 124 -7.1814 2.00000 125 -7.0874 2.00000 126 -6.9680 2.00000 127 -6.8869 2.00000 128 -6.8701 2.00000 129 -6.7634 2.00000 130 -6.7550 2.00000 131 -6.7264 2.00000 132 -6.6248 2.00000 133 -6.6027 2.00000 134 -6.5915 2.00000 135 -6.5175 2.00000 136 -6.4845 2.00000 137 -6.3668 2.00000 138 -6.3321 2.00000 139 -6.3300 2.00000 140 -6.3141 2.00000 141 -6.2996 2.00000 142 -6.1995 2.00000 143 -6.1769 2.00000 144 -6.1477 2.00000 145 -6.0012 2.00000 146 -5.9490 2.00000 147 -5.7404 2.00000 148 -5.7397 2.00000 149 -5.3378 2.00000 150 -5.2462 2.00000 151 -5.1089 2.00000 152 -5.0766 2.00000 153 -5.0649 2.00000 154 -5.0062 2.00000 155 -4.9564 2.00000 156 -4.9159 2.00000 157 -4.7939 2.00000 158 -4.6837 2.00000 159 -4.6495 2.00000 160 -4.5755 2.00000 161 -4.4979 2.00000 162 -4.4823 2.00000 163 -4.4741 2.00000 164 -4.4151 2.00000 165 -4.3375 2.00000 166 -4.3267 2.00000 167 -4.2341 2.00000 168 -4.2041 2.00000 169 -3.7823 2.00000 170 -3.7776 2.00000 171 -3.7233 2.00000 172 -3.6329 2.00000 173 -3.5613 2.00000 174 -3.5459 2.00000 175 -3.4870 2.00000 176 -3.4503 2.00000 177 -3.4268 2.00000 178 -3.3954 2.00000 179 -3.3946 2.00000 180 -3.3853 2.00000 181 -3.3152 2.00000 182 -3.3047 2.00000 183 -3.2683 2.00000 184 -3.2114 2.00000 185 -3.2066 2.00000 186 -3.1746 2.00000 187 -3.1408 2.00000 188 -3.1376 2.00000 189 -3.1088 2.00000 190 -3.1023 2.00000 191 -3.0913 2.00000 192 -3.0598 2.00000 193 -3.0004 2.00000 194 -2.9807 2.00000 195 -2.9530 2.00000 196 -2.8930 2.00000 197 -2.8909 2.00000 198 -2.8608 2.00000 199 -2.8204 2.00000 200 -2.8186 2.00000 201 -2.7409 2.00000 202 -2.7277 2.00000 203 -2.6751 2.00000 204 -2.6669 2.00000 205 -2.6406 2.00000 206 -2.6050 2.00000 207 -2.5913 2.00000 208 -2.5758 2.00000 209 -2.4388 2.00000 210 -2.3591 2.00000 211 -2.3268 2.00000 212 -2.2993 2.00000 213 -2.2788 2.00000 214 -2.2336 2.00000 215 -2.2068 2.00000 216 -2.2044 2.00000 217 -2.1364 2.00000 218 -2.0108 2.00000 219 -1.9829 2.00000 220 -1.9523 2.00000 221 -1.9319 2.00000 222 -1.9029 2.00000 223 -1.8309 2.00000 224 -1.8028 2.00000 225 -1.8022 2.00000 226 -1.7732 2.00000 227 -1.7678 2.00000 228 -1.7500 2.00000 229 -1.5977 2.00000 230 -1.5952 2.00000 231 -1.5945 2.00000 232 -1.5906 2.00000 233 -1.5579 2.00000 234 -1.5228 2.00000 235 -1.4721 2.00000 236 -1.4293 2.00000 237 -1.3213 2.00000 238 -1.2979 2.00000 239 -1.2909 2.00000 240 -1.2764 2.00000 241 -1.2628 2.00000 242 -1.2443 2.00000 243 -1.2388 2.00000 244 -1.1915 2.00000 245 -1.1800 2.00000 246 -1.1734 2.00000 247 -1.1347 2.00000 248 -1.0997 2.00000 249 -1.0938 2.00000 250 -1.0855 2.00000 251 -1.0392 2.00000 252 -1.0249 2.00000 253 -1.0076 2.00000 254 -0.9866 2.00000 255 -0.9693 2.00000 256 -0.9449 2.00000 257 -0.9319 2.00000 258 -0.9188 2.00000 259 -0.9114 2.00000 260 -0.8965 2.00000 261 -0.8954 2.00000 262 -0.8735 2.00000 263 -0.8704 2.00000 264 -0.8463 2.00000 265 -0.8304 2.00000 266 -0.8251 2.00000 267 -0.8225 2.00000 268 -0.8144 2.00000 269 -0.7885 2.00000 270 -0.7832 2.00000 271 -0.7584 2.00000 272 -0.6999 2.00000 273 -0.6928 2.00000 274 -0.6631 2.00000 275 -0.6412 2.00000 276 -0.5804 2.00000 277 -0.5467 2.00000 278 -0.5236 2.00000 279 -0.3858 2.00000 280 -0.3775 2.00000 281 5.4689 0.00000 282 5.6880 0.00000 283 5.9161 0.00000 284 5.9892 0.00000 285 6.0064 0.00000 286 6.1831 0.00000 287 6.4899 0.00000 288 6.6676 0.00000 289 6.9136 0.00000 290 6.9375 0.00000 291 7.1191 0.00000 292 7.1245 0.00000 293 7.1549 0.00000 294 7.3145 0.00000 295 7.3480 0.00000 296 7.3530 0.00000 297 7.3603 0.00000 298 7.4203 0.00000 299 7.4326 0.00000 300 7.5424 0.00000 301 7.5482 0.00000 302 7.7099 0.00000 303 7.7334 0.00000 304 7.7517 0.00000 305 7.7681 0.00000 306 7.7842 0.00000 307 7.7955 0.00000 308 7.8578 0.00000 309 7.8798 0.00000 310 7.9413 0.00000 311 8.0042 0.00000 312 8.0419 0.00000 313 8.0626 0.00000 314 8.0760 0.00000 315 8.0801 0.00000 316 8.1030 0.00000 317 8.1783 0.00000 318 8.1789 0.00000 319 8.2187 0.00000 320 8.2387 0.00000 321 8.2585 0.00000 322 8.2967 0.00000 323 8.3118 0.00000 324 8.3334 0.00000 325 8.4403 0.00000 326 8.4796 0.00000 327 8.5152 0.00000 328 8.5518 0.00000 329 8.5592 0.00000 330 8.5805 0.00000 331 8.6072 0.00000 332 8.6611 0.00000 333 8.6655 0.00000 334 8.6964 0.00000 335 8.7367 0.00000 336 8.7744 0.00000 337 8.7840 0.00000 338 8.8054 0.00000 339 8.8734 0.00000 340 8.8897 0.00000 341 8.9130 0.00000 342 8.9173 0.00000 343 8.9422 0.00000 344 9.0438 0.00000 345 9.0482 0.00000 346 9.0531 0.00000 347 9.1699 0.00000 348 9.1795 0.00000 349 9.1826 0.00000 350 9.2453 0.00000 351 9.2468 0.00000 352 9.2471 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.129 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.129 -2.146 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.751 0.000 -0.000 -16.504 0.000 -0.000 -0.000 -0.001 0.000 -16.755 0.001 0.000 -16.508 0.001 -0.002 -0.002 -0.000 0.001 -16.754 -0.000 0.001 -16.508 -0.000 -0.000 -16.504 0.000 -0.000 -16.254 0.000 -0.000 -0.000 -0.001 0.000 -16.508 0.001 0.000 -16.258 0.001 -0.002 -0.002 -0.000 0.001 -16.508 -0.000 0.001 -16.257 -0.000 -0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.009 -0.040 0.000 0.009 0.041 0.000 0.000 0.001 -0.001 0.001 -0.006 0.217 0.000 0.072 0.048 0.000 -0.065 -0.026 0.000 0.000 -0.001 -0.001 -0.002 0.000 0.000 3.454 0.000 0.000 -1.413 0.000 0.000 0.038 0.002 0.000 0.000 0.000 -0.009 0.072 0.000 3.167 -0.014 0.000 -1.173 0.023 0.000 0.000 0.034 -0.007 -0.003 -0.040 0.048 0.000 -0.014 3.232 0.000 0.023 -1.231 0.000 0.000 -0.021 -0.012 -0.003 0.000 0.000 -1.413 0.000 0.000 1.385 0.000 0.000 -0.029 -0.002 0.000 0.000 0.000 0.009 -0.065 0.000 -1.173 0.023 0.000 1.189 -0.031 0.000 0.000 -0.028 0.010 0.003 0.041 -0.026 0.000 0.023 -1.231 0.000 -0.031 1.240 0.000 0.000 0.016 0.010 0.006 0.000 0.000 0.038 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.034 -0.021 0.000 -0.028 0.016 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.007 -0.012 0.000 0.010 0.010 0.000 0.000 0.001 0.002 0.000 0.001 -0.002 0.000 -0.003 -0.003 0.000 0.003 0.006 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2986967 Edisp (eV): -12.62711 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.53985 1156.53985 1156.53985 Ewald -5444.09425 -8168.45306 -7390.41897 -0.00000 0.00000 372.62612 Hartree 5795.35591 3982.34022 4285.84323 -0.00001 -0.00001 303.83979 E(xc) -2509.58906 -2514.29600 -2511.12164 0.00016 0.00002 1.01178 Local -8637.10627 -4295.38170 -5199.94653 0.00166 0.00000 -677.22574 n-local -688.31769 -696.33270 -689.38928 -0.01401 -0.00022 -2.59219 augment 157.38476 169.56431 157.21368 0.00003 0.00028 1.17380 Kinetic 10183.02211 10381.31633 10204.07172 0.06340 0.00270 0.37478 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.55862 -14.72379 -13.99432 -0.00000 0.00000 0.32456 ------------------------------------------------------------------------------------- Total -0.36326 0.57345 -1.20226 0.00000 0.00000 -0.46710 in kB -0.38982 0.61538 -1.29017 0.00000 0.00000 -0.50125 external pressure = -0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.02 direct lattice vectors reciprocal lattice vectors 19.728601592 0.000000000 -0.188181493 0.050733728 -0.062698534 0.004811840 9.864300796 7.974668125 -0.094090747 0.000000000 0.125397068 0.000000000 -0.900872000 0.000000000 9.498361634 0.001005136 0.000000000 0.105376647 length of vectors 19.729499057 12.684975955 9.540987584 0.080797098 0.125397068 0.105381440 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.123E+03 -.735E-05 0.549E+02 0.122E+03 0.115E-10 -.551E+02 0.950E+00 0.000E+00 0.286E+00 -.448E-02 0.116E-05 0.204E-02 0.123E+03 0.735E-05 -.549E+02 -.122E+03 -.191E-10 0.551E+02 -.950E+00 0.000E+00 -.286E+00 0.448E-02 -.116E-05 -.204E-02 -.146E+03 0.942E-05 0.794E+02 0.146E+03 0.109E-10 -.790E+02 0.552E+00 0.000E+00 -.388E+00 -.914E-02 -.621E-06 -.523E-03 0.146E+03 -.942E-05 -.794E+02 -.146E+03 -.777E-11 0.790E+02 -.552E+00 0.000E+00 0.388E+00 0.914E-02 0.621E-06 0.523E-03 -.300E+02 -.736E+02 -.655E+02 0.295E+02 0.731E+02 0.660E+02 0.515E+00 0.467E+00 -.407E+00 -.604E-02 -.212E-02 -.228E-03 0.300E+02 -.736E+02 0.655E+02 -.295E+02 0.731E+02 -.660E+02 -.515E+00 0.467E+00 0.407E+00 0.603E-02 -.212E-02 0.229E-03 0.300E+02 0.736E+02 0.655E+02 -.295E+02 -.731E+02 -.660E+02 -.515E+00 -.467E+00 0.407E+00 0.604E-02 0.212E-02 0.228E-03 -.300E+02 0.736E+02 -.655E+02 0.295E+02 -.731E+02 0.660E+02 0.515E+00 -.467E+00 -.407E+00 -.603E-02 0.212E-02 -.229E-03 -.813E-12 0.375E-13 -.215E-11 -.399E-13 -.450E-12 -.212E-12 0.166E-25 0.000E+00 0.000E+00 0.435E-12 0.688E-12 -.490E-12 0.369E-13 0.769E-13 0.937E-14 0.180E-12 0.428E-12 -.564E-14 -.125E-25 0.000E+00 0.000E+00 0.380E-12 -.271E-12 -.278E-12 -.305E-13 -.538E-13 -.154E-14 -.400E-12 0.504E-13 -.160E-12 0.323E-26 0.000E+00 0.000E+00 -.144E-12 -.134E-12 -.744E-12 -.372E-12 -.527E-12 0.185E-11 0.204E-11 0.456E-11 0.536E-11 -.727E-26 0.000E+00 0.000E+00 -.944E-12 -.684E-12 -.182E-12 0.312E+01 -.203E+01 0.218E+01 -.308E+01 0.228E+01 -.250E+01 -.611E-01 -.250E+00 0.368E+00 -.138E-03 0.105E-02 -.609E-03 -.312E+01 -.203E+01 -.218E+01 0.308E+01 0.228E+01 0.250E+01 0.611E-01 -.250E+00 -.368E+00 0.138E-03 0.105E-02 0.609E-03 -.312E+01 0.203E+01 -.218E+01 0.308E+01 -.228E+01 0.250E+01 0.611E-01 0.250E+00 -.368E+00 0.138E-03 -.105E-02 0.609E-03 0.312E+01 0.203E+01 0.218E+01 -.308E+01 -.228E+01 -.250E+01 -.611E-01 0.250E+00 0.368E+00 -.138E-03 -.105E-02 -.609E-03 -.497E+02 0.609E+00 -.864E+01 0.487E+02 -.267E+01 0.877E+01 0.110E+01 0.215E+01 -.170E+00 -.651E-02 -.163E-02 -.830E-03 0.497E+02 0.609E+00 0.864E+01 -.487E+02 -.267E+01 -.877E+01 -.110E+01 0.215E+01 0.170E+00 0.651E-02 -.163E-02 0.831E-03 0.497E+02 -.609E+00 0.864E+01 -.487E+02 0.267E+01 -.877E+01 -.110E+01 -.215E+01 0.170E+00 0.651E-02 0.163E-02 0.830E-03 -.497E+02 -.609E+00 -.864E+01 0.487E+02 0.267E+01 0.877E+01 0.110E+01 -.215E+01 -.170E+00 -.651E-02 0.163E-02 -.831E-03 0.555E+02 -.119E+02 0.281E+01 -.583E+02 0.134E+02 -.271E+01 0.255E+01 -.131E+01 -.529E-02 0.750E-02 0.418E-02 0.241E-02 -.555E+02 -.119E+02 -.281E+01 0.583E+02 0.134E+02 0.271E+01 -.255E+01 -.131E+01 0.529E-02 -.750E-02 0.418E-02 -.241E-02 -.555E+02 0.119E+02 -.281E+01 0.583E+02 -.134E+02 0.271E+01 -.255E+01 0.131E+01 0.529E-02 -.750E-02 -.418E-02 -.241E-02 0.555E+02 0.119E+02 0.281E+01 -.583E+02 -.134E+02 -.271E+01 0.255E+01 0.131E+01 -.529E-02 0.750E-02 -.418E-02 0.241E-02 -.146E+02 0.340E-05 -.523E+02 0.143E+02 0.143E-12 0.526E+02 0.372E+00 0.000E+00 -.225E+00 -.105E-02 -.827E-06 -.294E-02 0.146E+02 -.340E-05 0.523E+02 -.143E+02 -.191E-11 -.526E+02 -.372E+00 0.000E+00 0.225E+00 0.105E-02 0.827E-06 0.294E-02 0.184E+02 0.814E-05 0.470E+02 -.188E+02 0.359E-11 -.475E+02 0.311E+00 0.000E+00 0.617E+00 -.202E-02 -.625E-06 0.184E-02 -.184E+02 -.814E-05 -.470E+02 0.188E+02 0.431E-11 0.475E+02 -.311E+00 0.000E+00 -.617E+00 0.202E-02 0.625E-06 -.184E-02 0.237E+02 -.807E+02 0.332E+02 -.240E+02 0.809E+02 -.337E+02 0.351E+00 -.844E-01 0.410E+00 -.712E-02 -.107E-02 -.904E-03 -.237E+02 -.807E+02 -.332E+02 0.240E+02 0.809E+02 0.337E+02 -.351E+00 -.844E-01 -.410E+00 0.712E-02 -.107E-02 0.903E-03 -.237E+02 0.807E+02 -.332E+02 0.240E+02 -.809E+02 0.337E+02 -.351E+00 0.844E-01 -.410E+00 0.712E-02 0.107E-02 0.904E-03 0.237E+02 0.807E+02 0.332E+02 -.240E+02 -.809E+02 -.337E+02 0.351E+00 0.844E-01 0.410E+00 -.712E-02 0.107E-02 -.903E-03 0.188E+02 -.227E+03 0.106E+03 -.284E+02 0.262E+03 -.126E+03 0.965E+01 -.352E+02 0.204E+02 -.504E-02 0.715E-02 -.105E-02 -.188E+02 -.227E+03 -.106E+03 0.284E+02 0.262E+03 0.126E+03 -.965E+01 -.352E+02 -.204E+02 0.504E-02 0.715E-02 0.105E-02 -.188E+02 0.227E+03 -.106E+03 0.284E+02 -.262E+03 0.126E+03 -.965E+01 0.352E+02 -.204E+02 0.504E-02 -.715E-02 0.105E-02 0.188E+02 0.227E+03 0.106E+03 -.284E+02 -.262E+03 -.126E+03 0.965E+01 0.352E+02 0.204E+02 -.504E-02 -.715E-02 -.105E-02 0.105E+02 0.219E+03 0.107E+03 -.193E+02 -.256E+03 -.129E+03 0.884E+01 0.372E+02 0.222E+02 -.282E-02 0.176E-02 0.807E-03 -.105E+02 0.219E+03 -.107E+03 0.193E+02 -.256E+03 0.129E+03 -.884E+01 0.372E+02 -.222E+02 0.282E-02 0.176E-02 -.807E-03 -.105E+02 -.219E+03 -.107E+03 0.193E+02 0.256E+03 0.129E+03 -.884E+01 -.372E+02 -.222E+02 0.282E-02 -.176E-02 -.807E-03 0.105E+02 -.219E+03 0.107E+03 -.193E+02 0.256E+03 -.129E+03 0.884E+01 -.372E+02 0.222E+02 -.282E-02 -.176E-02 0.807E-03 0.382E+02 0.116E+02 -.233E+03 -.522E+02 -.131E+02 0.274E+03 0.140E+02 0.150E+01 -.411E+02 -.720E-02 -.126E-02 0.173E-03 -.382E+02 0.116E+02 0.233E+03 0.522E+02 -.131E+02 -.274E+03 -.140E+02 0.150E+01 0.411E+02 0.720E-02 -.126E-02 -.172E-03 -.382E+02 -.116E+02 0.233E+03 0.522E+02 0.131E+02 -.274E+03 -.140E+02 -.150E+01 0.411E+02 0.720E-02 0.126E-02 -.173E-03 0.382E+02 -.116E+02 -.233E+03 -.522E+02 0.131E+02 0.274E+03 0.140E+02 -.150E+01 -.411E+02 -.720E-02 0.126E-02 0.172E-03 -.790E+01 -.201E+03 0.102E+03 -.978E-01 0.235E+03 -.118E+03 0.796E+01 -.342E+02 0.167E+02 -.245E-02 -.102E-02 -.267E-02 0.790E+01 -.201E+03 -.102E+03 0.978E-01 0.235E+03 0.118E+03 -.796E+01 -.342E+02 -.167E+02 0.245E-02 -.102E-02 0.267E-02 0.790E+01 0.201E+03 -.102E+03 0.978E-01 -.235E+03 0.118E+03 -.796E+01 0.342E+02 -.167E+02 0.245E-02 0.102E-02 0.267E-02 -.790E+01 0.201E+03 0.102E+03 -.978E-01 -.235E+03 -.118E+03 0.796E+01 0.342E+02 0.167E+02 -.245E-02 0.102E-02 -.267E-02 0.118E+01 0.184E+03 0.112E+03 -.109E+02 -.217E+03 -.129E+03 0.978E+01 0.321E+02 0.173E+02 -.441E-02 0.699E-02 -.512E-02 -.118E+01 0.184E+03 -.112E+03 0.109E+02 -.217E+03 0.129E+03 -.978E+01 0.321E+02 -.173E+02 0.441E-02 0.699E-02 0.512E-02 -.118E+01 -.184E+03 -.112E+03 0.109E+02 0.217E+03 0.129E+03 -.978E+01 -.321E+02 -.173E+02 0.441E-02 -.699E-02 0.512E-02 0.118E+01 -.184E+03 0.112E+03 -.109E+02 0.217E+03 -.129E+03 0.978E+01 -.321E+02 0.173E+02 -.441E-02 -.699E-02 -.512E-02 0.211E+02 -.266E+02 -.214E+03 -.336E+02 0.287E+02 0.253E+03 0.125E+02 -.204E+01 -.389E+02 -.715E-02 0.620E-02 -.678E-02 -.211E+02 -.266E+02 0.214E+03 0.336E+02 0.287E+02 -.253E+03 -.125E+02 -.204E+01 0.389E+02 0.715E-02 0.620E-02 0.678E-02 -.211E+02 0.266E+02 0.214E+03 0.336E+02 -.287E+02 -.253E+03 -.125E+02 0.204E+01 0.389E+02 0.715E-02 -.620E-02 0.678E-02 0.211E+02 0.266E+02 -.214E+03 -.336E+02 -.287E+02 0.253E+03 0.125E+02 0.204E+01 -.389E+02 -.715E-02 -.620E-02 -.678E-02 -.241E+03 -.517E+02 -.152E+02 0.281E+03 0.590E+02 0.197E+02 -.401E+02 -.746E+01 -.451E+01 -.637E-02 -.386E-04 0.246E-02 0.241E+03 -.517E+02 0.152E+02 -.281E+03 0.590E+02 -.197E+02 0.401E+02 -.746E+01 0.451E+01 0.637E-02 -.396E-04 -.246E-02 0.241E+03 0.517E+02 0.152E+02 -.281E+03 -.590E+02 -.197E+02 0.401E+02 0.746E+01 0.451E+01 0.637E-02 0.386E-04 -.246E-02 -.241E+03 0.517E+02 -.152E+02 0.281E+03 -.590E+02 0.197E+02 -.401E+02 0.746E+01 -.451E+01 -.637E-02 0.396E-04 0.246E-02 -.280E+03 0.140E+02 0.382E+01 0.328E+03 -.157E+02 -.285E+01 -.472E+02 0.159E+01 -.997E+00 -.764E-02 0.210E-02 -.195E-02 0.280E+03 0.140E+02 -.382E+01 -.328E+03 -.157E+02 0.285E+01 0.472E+02 0.159E+01 0.997E+00 0.764E-02 0.210E-02 0.195E-02 0.280E+03 -.140E+02 -.382E+01 -.328E+03 0.157E+02 0.285E+01 0.472E+02 -.159E+01 0.997E+00 0.764E-02 -.210E-02 0.195E-02 -.280E+03 -.140E+02 0.382E+01 0.328E+03 0.157E+02 -.285E+01 -.472E+02 -.159E+01 -.997E+00 -.764E-02 -.210E-02 -.195E-02 0.179E+01 -.800E-05 -.113E+03 -.258E+02 0.292E-11 0.863E+02 0.243E+02 0.000E+00 0.263E+02 -.800E-02 -.161E-06 -.141E-01 -.179E+01 0.800E-05 0.113E+03 0.258E+02 -.690E-13 -.863E+02 -.243E+02 0.000E+00 -.263E+02 0.800E-02 0.161E-06 0.141E-01 -.324E+01 0.435E-05 -.111E+03 0.164E+01 0.308E-11 0.777E+02 0.161E+01 0.000E+00 0.328E+02 -.816E-02 0.165E-06 -.512E-03 0.324E+01 -.435E-05 0.111E+03 -.164E+01 -.562E-11 -.777E+02 -.161E+01 0.000E+00 -.328E+02 0.816E-02 -.165E-06 0.512E-03 0.260E+02 0.512E+02 -.805E+01 -.314E+02 -.181E+02 -.409E+00 0.551E+01 -.331E+02 0.850E+01 -.421E-02 -.462E-02 -.625E-02 -.260E+02 0.512E+02 0.805E+01 0.314E+02 -.181E+02 0.409E+00 -.551E+01 -.331E+02 -.850E+01 0.421E-02 -.462E-02 0.625E-02 -.260E+02 -.512E+02 0.805E+01 0.314E+02 0.181E+02 0.409E+00 -.551E+01 0.331E+02 -.850E+01 0.421E-02 0.462E-02 0.625E-02 0.260E+02 -.512E+02 -.805E+01 -.314E+02 0.181E+02 -.409E+00 0.551E+01 0.331E+02 0.850E+01 -.421E-02 0.462E-02 -.625E-02 0.220E+02 -.113E+03 0.153E+03 -.588E+02 0.108E+03 -.169E+03 0.368E+02 0.498E+01 0.154E+02 -.221E-02 0.219E-02 -.221E-02 -.220E+02 -.113E+03 -.153E+03 0.588E+02 0.108E+03 0.169E+03 -.368E+02 0.498E+01 -.154E+02 0.221E-02 0.219E-02 0.221E-02 -.220E+02 0.113E+03 -.153E+03 0.588E+02 -.108E+03 0.169E+03 -.368E+02 -.498E+01 -.154E+02 0.221E-02 -.219E-02 0.221E-02 0.220E+02 0.113E+03 0.153E+03 -.588E+02 -.108E+03 -.169E+03 0.368E+02 -.498E+01 0.154E+02 -.221E-02 -.219E-02 -.221E-02 -.160E+01 0.725E+02 0.107E+03 -.275E+02 -.483E+02 -.119E+03 0.292E+02 -.243E+02 0.122E+02 -.506E-02 0.868E-02 0.537E-04 0.160E+01 0.725E+02 -.107E+03 0.275E+02 -.483E+02 0.119E+03 -.292E+02 -.243E+02 -.122E+02 0.506E-02 0.868E-02 -.537E-04 0.160E+01 -.725E+02 -.107E+03 0.275E+02 0.483E+02 0.119E+03 -.292E+02 0.243E+02 -.122E+02 0.506E-02 -.868E-02 -.537E-04 -.160E+01 -.725E+02 0.107E+03 -.275E+02 0.483E+02 -.119E+03 0.292E+02 0.243E+02 0.122E+02 -.506E-02 -.868E-02 0.537E-04 -.244E+02 0.256E+02 -.263E+02 0.462E+02 -.322E+01 0.386E+02 -.217E+02 -.225E+02 -.123E+02 -.454E-02 0.624E-02 -.438E-02 0.244E+02 0.256E+02 0.263E+02 -.462E+02 -.322E+01 -.386E+02 0.217E+02 -.225E+02 0.123E+02 0.454E-02 0.624E-02 0.438E-02 0.244E+02 -.256E+02 0.263E+02 -.462E+02 0.322E+01 -.386E+02 0.217E+02 0.225E+02 0.123E+02 0.454E-02 -.624E-02 0.438E-02 -.244E+02 -.256E+02 -.263E+02 0.462E+02 0.322E+01 0.386E+02 -.217E+02 0.225E+02 -.123E+02 -.454E-02 -.624E-02 -.438E-02 0.433E+02 -.101E-04 -.510E+02 -.716E+02 -.382E-13 0.275E+02 0.283E+02 -.271E-19 0.234E+02 -.582E-02 0.429E-06 0.801E-02 -.433E+02 0.101E-04 0.510E+02 0.716E+02 -.808E-12 -.275E+02 -.283E+02 0.271E-19 -.234E+02 0.582E-02 -.429E-06 -.801E-02 -.741E+02 -.680E-05 -.122E+02 0.814E+02 0.559E-12 0.115E+02 -.756E+01 0.000E+00 0.894E+00 -.557E-03 0.165E-07 -.130E-02 0.741E+02 0.680E-05 0.122E+02 -.814E+02 -.116E-12 -.115E+02 0.756E+01 0.000E+00 -.894E+00 0.557E-03 -.165E-07 0.130E-02 0.616E+01 -.395E-06 -.969E+02 -.726E+01 0.445E-12 0.105E+03 0.112E+01 0.000E+00 -.818E+01 -.638E-03 -.787E-07 -.410E-03 -.616E+01 0.395E-06 0.969E+02 0.726E+01 0.106E-12 -.105E+03 -.112E+01 0.000E+00 0.818E+01 0.638E-03 0.787E-07 0.410E-03 -.517E+02 0.323E-05 -.416E+02 0.583E+02 0.189E-12 0.448E+02 -.662E+01 0.000E+00 -.313E+01 -.163E-02 0.974E-07 -.128E-03 0.517E+02 -.323E-05 0.416E+02 -.583E+02 -.576E-12 -.448E+02 0.662E+01 0.000E+00 0.313E+01 0.163E-02 -.974E-07 0.128E-03 0.525E+02 0.149E-05 -.860E+02 -.581E+02 0.477E-12 0.925E+02 0.571E+01 0.000E+00 -.626E+01 -.506E-03 -.363E-07 0.536E-03 -.525E+02 -.149E-05 0.860E+02 0.581E+02 -.889E-12 -.925E+02 -.571E+01 0.000E+00 0.626E+01 0.506E-03 0.363E-07 -.536E-03 -.355E+02 0.279E+02 -.481E+02 0.398E+02 -.299E+02 0.532E+02 -.436E+01 0.196E+01 -.506E+01 0.213E-03 -.589E-04 0.585E-04 0.355E+02 0.279E+02 0.481E+02 -.398E+02 -.299E+02 -.532E+02 0.436E+01 0.196E+01 0.506E+01 -.213E-03 -.588E-04 -.584E-04 0.355E+02 -.279E+02 0.481E+02 -.398E+02 0.299E+02 -.532E+02 0.436E+01 -.196E+01 0.506E+01 -.213E-03 0.589E-04 -.585E-04 -.355E+02 -.279E+02 -.481E+02 0.398E+02 0.299E+02 0.532E+02 -.436E+01 -.196E+01 -.506E+01 0.213E-03 0.588E-04 0.584E-04 0.400E+02 0.654E+02 0.201E+02 -.442E+02 -.717E+02 -.223E+02 0.414E+01 0.618E+01 0.222E+01 -.363E-03 0.763E-03 0.366E-04 -.400E+02 0.654E+02 -.201E+02 0.442E+02 -.717E+02 0.223E+02 -.414E+01 0.618E+01 -.222E+01 0.363E-03 0.763E-03 -.365E-04 -.400E+02 -.654E+02 -.201E+02 0.442E+02 0.717E+02 0.223E+02 -.414E+01 -.618E+01 -.222E+01 0.363E-03 -.763E-03 -.366E-04 0.400E+02 -.654E+02 0.201E+02 -.442E+02 0.717E+02 -.223E+02 0.414E+01 -.618E+01 0.222E+01 -.363E-03 -.763E-03 0.365E-04 -.606E+02 -.178E+02 0.512E+02 0.674E+02 0.173E+02 -.553E+02 -.678E+01 0.596E+00 0.410E+01 -.175E-02 -.830E-04 -.186E-03 0.606E+02 -.178E+02 -.512E+02 -.674E+02 0.173E+02 0.553E+02 0.678E+01 0.596E+00 -.410E+01 0.175E-02 -.831E-04 0.186E-03 0.606E+02 0.178E+02 -.512E+02 -.674E+02 -.173E+02 0.553E+02 0.678E+01 -.596E+00 -.410E+01 0.175E-02 0.830E-04 0.186E-03 -.606E+02 0.178E+02 0.512E+02 0.674E+02 -.173E+02 -.553E+02 -.678E+01 -.596E+00 0.410E+01 -.175E-02 0.831E-04 -.186E-03 -.241E+02 -.450E+02 -.227E+02 0.260E+02 0.485E+02 0.296E+02 -.186E+01 -.342E+01 -.680E+01 -.795E-03 -.481E-03 -.784E-03 0.241E+02 -.450E+02 0.227E+02 -.260E+02 0.485E+02 -.296E+02 0.186E+01 -.342E+01 0.680E+01 0.795E-03 -.481E-03 0.784E-03 0.241E+02 0.450E+02 0.227E+02 -.260E+02 -.485E+02 -.296E+02 0.186E+01 0.342E+01 0.680E+01 0.795E-03 0.481E-03 0.784E-03 -.241E+02 0.450E+02 -.227E+02 0.260E+02 -.485E+02 0.296E+02 -.186E+01 0.342E+01 -.680E+01 -.795E-03 0.481E-03 -.784E-03 -.627E+02 0.340E+02 0.501E+02 0.692E+02 -.361E+02 -.548E+02 -.653E+01 0.206E+01 0.463E+01 -.748E-03 0.149E-02 0.290E-03 0.627E+02 0.340E+02 -.501E+02 -.692E+02 -.361E+02 0.548E+02 0.653E+01 0.206E+01 -.463E+01 0.747E-03 0.149E-02 -.290E-03 0.627E+02 -.340E+02 -.501E+02 -.692E+02 0.361E+02 0.548E+02 0.653E+01 -.206E+01 -.463E+01 0.748E-03 -.149E-02 -.290E-03 -.627E+02 -.340E+02 0.501E+02 0.692E+02 0.361E+02 -.548E+02 -.653E+01 -.206E+01 0.463E+01 -.747E-03 -.149E-02 0.290E-03 -.718E+01 0.542E+02 -.292E+02 0.709E+01 -.592E+02 0.358E+02 0.172E+00 0.500E+01 -.654E+01 0.115E-03 0.136E-02 0.572E-03 0.718E+01 0.542E+02 0.292E+02 -.709E+01 -.592E+02 -.358E+02 -.172E+00 0.500E+01 0.654E+01 -.115E-03 0.136E-02 -.572E-03 0.718E+01 -.542E+02 0.292E+02 -.709E+01 0.592E+02 -.358E+02 -.172E+00 -.500E+01 0.654E+01 -.115E-03 -.136E-02 -.572E-03 -.718E+01 -.542E+02 -.292E+02 0.709E+01 0.592E+02 0.358E+02 0.172E+00 -.500E+01 -.654E+01 0.115E-03 -.136E-02 0.572E-03 -.563E+01 0.788E+02 -.168E+01 0.645E+01 -.864E+02 0.945E+00 -.839E+00 0.759E+01 0.728E+00 -.204E-03 0.460E-03 -.205E-03 0.563E+01 0.788E+02 0.168E+01 -.645E+01 -.864E+02 -.945E+00 0.839E+00 0.759E+01 -.728E+00 0.204E-03 0.461E-03 0.205E-03 0.563E+01 -.788E+02 0.168E+01 -.645E+01 0.864E+02 -.945E+00 0.839E+00 -.759E+01 -.728E+00 0.204E-03 -.460E-03 0.205E-03 -.563E+01 -.788E+02 -.168E+01 0.645E+01 0.864E+02 0.945E+00 -.839E+00 -.759E+01 0.728E+00 -.204E-03 -.461E-03 -.205E-03 0.463E+02 -.106E+02 0.195E+02 -.533E+02 0.123E+02 -.231E+02 0.696E+01 -.167E+01 0.358E+01 -.120E-02 0.676E-03 -.251E-03 -.463E+02 -.106E+02 -.195E+02 0.533E+02 0.123E+02 0.231E+02 -.696E+01 -.167E+01 -.358E+01 0.120E-02 0.676E-03 0.250E-03 -.463E+02 0.106E+02 -.195E+02 0.533E+02 -.123E+02 0.231E+02 -.696E+01 0.167E+01 -.358E+01 0.120E-02 -.676E-03 0.251E-03 0.463E+02 0.106E+02 0.195E+02 -.533E+02 -.123E+02 -.231E+02 0.696E+01 0.167E+01 0.358E+01 -.120E-02 -.676E-03 -.250E-03 -.582E+02 -.616E-05 0.134E+02 0.653E+02 0.795E-13 -.158E+02 -.713E+01 0.000E+00 0.225E+01 -.145E-03 0.825E-07 0.959E-04 0.582E+02 0.616E-05 -.134E+02 -.653E+02 -.159E-12 0.158E+02 0.713E+01 0.000E+00 -.225E+01 0.145E-03 -.825E-07 -.959E-04 0.144E+02 -.157E-05 -.793E+02 -.149E+02 0.256E-12 0.876E+02 0.416E+00 0.000E+00 -.816E+01 -.130E-02 0.709E-07 0.419E-03 -.144E+02 0.157E-05 0.793E+02 0.149E+02 0.405E-12 -.876E+02 -.416E+00 0.000E+00 0.816E+01 0.130E-02 -.709E-07 -.419E-03 ----------------------------------------------------------------------------------------------- -.526E-10 -.924E-11 0.345E-10 -.391E-13 0.248E-12 -.853E-13 0.435E-13 -.231E-13 0.888E-14 0.275E-11 -.247E-11 -.187E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38483 0.00000 3.89775 -0.033578 0.000000 0.027176 5.44290 0.00000 5.41243 0.033578 0.000000 -0.027176 2.87382 0.00000 8.65946 0.034355 0.000000 0.004348 15.95391 0.00000 0.65072 -0.034355 0.000000 -0.004348 22.81721 4.92005 7.79839 0.026210 0.000818 -0.023929 15.73912 4.92005 1.32361 -0.026210 0.000818 0.023929 5.87482 3.05462 1.41770 -0.026210 -0.000818 0.023929 12.95291 3.05462 7.89248 0.026210 -0.000818 -0.023929 9.41386 0.00000 4.65509 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.48171 3.98733 4.70214 0.000000 0.000000 0.000000 14.34602 3.98733 4.60804 -0.000000 0.000000 0.000000 19.52100 3.99606 2.18310 -0.021329 -0.013267 0.048881 19.03533 3.99606 6.93890 0.021329 -0.013267 -0.048881 9.17103 3.97861 7.03299 0.021329 0.013267 -0.048881 9.65670 3.97861 2.27719 -0.021329 0.013267 0.048881 21.18405 5.26170 4.71340 0.052691 0.083352 -0.017515 17.37229 5.26170 4.40860 -0.052691 0.083352 0.017515 7.50798 2.71297 4.50269 -0.052691 -0.083352 0.017515 11.31975 2.71297 4.80749 0.052691 -0.083352 -0.017515 16.92571 2.71110 9.20619 -0.149064 0.183234 0.091431 21.63062 2.71110 -0.08419 0.149064 0.183234 -0.091431 11.76632 5.26357 0.00990 0.149064 -0.183234 -0.091431 7.06141 5.26357 9.30028 -0.149064 -0.183234 0.091431 3.87116 0.00000 2.42783 0.041053 0.000000 0.003768 14.95657 0.00000 6.88235 -0.041053 0.000000 -0.003768 2.12041 0.00000 5.51919 -0.012693 0.000000 0.046238 16.70732 0.00000 3.79099 0.012693 0.000000 -0.046238 23.24890 6.18264 1.09800 -0.002791 0.016256 0.010737 15.30743 6.18264 8.02400 0.002791 0.016256 -0.010737 5.44313 1.79203 8.11809 0.002791 -0.016256 -0.010737 13.38460 1.79203 1.19209 -0.002791 -0.016256 0.010737 20.27729 3.82407 8.53938 -0.093065 -0.012078 -0.006356 18.27904 3.82407 0.58262 0.093065 -0.012078 0.006356 8.41474 4.15059 0.67671 0.093065 0.012078 0.006356 10.41299 4.15059 8.63347 -0.093065 0.012078 -0.006356 20.78561 4.14837 3.83038 0.077392 0.087746 -0.005597 17.77073 4.14837 5.29162 -0.077392 0.087746 0.005597 7.90642 3.82630 5.38571 -0.077392 -0.087746 0.005597 10.92131 3.82630 3.92447 0.077392 -0.087746 -0.005597 20.60131 5.07857 6.05787 -0.013034 0.019530 -0.045796 17.95502 5.07857 3.06413 0.013034 0.019530 0.045796 8.09072 2.89610 3.15822 0.013034 -0.019530 0.045796 10.73701 2.89610 6.15196 -0.013034 -0.019530 -0.045796 20.74403 6.57052 4.11008 -0.089189 -0.069750 0.024166 17.81231 6.57052 5.01191 0.089189 -0.069750 -0.024166 7.94800 1.40415 5.10601 0.089189 0.069750 -0.024166 10.87973 1.40415 4.20418 -0.089189 0.069750 0.024166 20.20963 1.41202 8.85996 -0.028197 -0.069644 -0.046873 18.34670 1.41202 0.26204 0.028197 -0.069644 0.046873 8.48240 6.56265 0.35613 0.028197 0.069644 0.046873 10.34533 6.56265 8.95405 -0.028197 0.069644 -0.046873 21.09697 2.92045 1.29212 -0.036815 0.030405 0.067908 17.45936 2.92045 7.82988 0.036815 0.030405 -0.067908 7.59506 5.05422 7.92397 0.036815 -0.030405 -0.067908 11.23267 5.05422 1.38621 -0.036815 -0.030405 0.067908 22.67114 5.35887 4.82842 -0.035645 -0.133406 -0.016951 15.88519 5.35887 4.29358 0.035645 -0.133406 0.016951 6.02089 2.61580 4.38767 0.035645 0.133406 0.016951 12.80684 2.61580 4.92251 -0.035645 0.133406 -0.016951 3.37055 2.65707 0.11950 0.054474 -0.066914 0.002321 15.45718 2.65707 9.19068 -0.054474 -0.066914 -0.002321 25.32148 5.31760 9.09659 -0.054474 0.066914 -0.002321 13.23485 5.31760 0.02541 0.054474 0.066914 0.002321 0.78092 0.00000 2.01583 0.256005 0.000000 -0.058199 18.04681 0.00000 7.29435 -0.256005 0.000000 0.058199 9.95903 0.00000 6.59953 -0.012222 0.000000 -0.098779 8.86870 0.00000 2.71065 0.012222 0.000000 0.098779 3.55787 2.72211 6.06557 0.044310 0.039166 0.015883 15.26986 2.72211 3.24461 -0.044310 0.039166 -0.015883 25.13416 5.25256 3.15052 -0.044310 -0.039166 -0.015883 13.42217 5.25256 5.97148 0.044310 -0.039166 0.015883 20.25161 5.80219 1.50345 -0.010123 -0.015993 -0.148446 18.30473 5.80219 7.61855 0.010123 -0.015993 0.148446 8.44042 2.17248 7.71264 0.010123 0.015993 0.148446 10.38731 2.17248 1.59754 -0.010123 0.015993 -0.148446 19.52715 2.15231 6.10762 0.081697 -0.027233 0.052980 19.02919 2.15231 3.01438 -0.081697 -0.027233 -0.052980 9.16488 5.82236 3.10847 -0.081697 0.027233 -0.052980 9.66284 5.82236 6.20171 0.081697 0.027233 0.052980 3.58841 2.98051 3.16200 0.027346 -0.109107 0.011361 15.23932 2.98051 6.14818 -0.027346 -0.109107 -0.011361 25.10362 4.99415 6.05409 -0.027346 0.109107 -0.011361 13.45271 4.99415 3.06790 0.027346 0.109107 0.011361 12.18181 0.00000 7.97162 0.002887 0.000000 -0.061951 6.64592 0.00000 1.33856 -0.002887 0.000000 0.061951 1.77121 0.00000 1.91357 -0.229599 0.000000 0.189366 17.05652 0.00000 7.39661 0.229599 0.000000 -0.189366 0.65424 0.00000 2.98660 0.002306 0.000000 -0.144743 18.17349 0.00000 6.32358 -0.002306 0.000000 0.144743 10.85627 0.00000 7.04165 -0.093374 0.000000 0.041241 7.97146 0.00000 2.26853 0.093374 0.000000 -0.041241 9.31048 0.00000 7.32101 0.085893 0.000000 0.154059 9.51725 0.00000 1.98917 -0.085893 0.000000 -0.154059 4.18354 2.41341 6.79223 0.001634 0.003144 0.027361 14.64419 2.41341 2.51795 -0.001634 0.003144 -0.027361 24.50849 5.56125 2.42386 -0.001634 -0.003144 -0.027361 14.04784 5.56125 6.69814 0.001634 -0.003144 0.027361 3.04541 1.92174 5.79419 -0.071695 -0.010304 -0.043569 15.78231 1.92174 3.51599 0.071695 -0.010304 0.043569 25.64662 6.05293 3.42190 0.071695 0.010304 0.043569 12.90972 6.05293 5.70009 -0.071695 0.010304 -0.043569 21.10490 5.73025 1.01409 0.016460 0.014960 0.022748 17.45144 5.73025 8.10790 -0.016460 0.014960 -0.022748 7.58713 2.24442 8.20200 -0.016460 -0.014960 -0.022748 11.24060 2.24442 1.10818 0.016460 -0.014960 0.022748 20.50789 6.22863 2.35745 -0.002670 0.057348 0.044215 18.04844 6.22863 6.76455 0.002670 0.057348 -0.044215 8.18414 1.74604 6.85864 0.002670 -0.057348 -0.044215 10.64359 1.74604 2.45154 -0.002670 -0.057348 0.044215 20.31095 1.90086 5.58020 -0.008314 0.063649 -0.074684 18.24538 1.90086 3.54180 0.008314 0.063649 0.074684 8.38108 6.07381 3.63589 0.008314 -0.063649 0.074684 10.44665 6.07381 5.67429 -0.008314 -0.063649 -0.074684 19.52916 1.54733 6.87804 0.075201 0.019806 0.090744 19.02717 1.54733 2.24396 -0.075201 0.019806 -0.090744 9.16287 6.42734 2.33805 -0.075201 -0.019806 -0.090744 9.66486 6.42734 6.97213 0.075201 -0.019806 0.090744 3.68875 1.99904 3.06312 0.008124 0.083738 0.005228 15.13898 1.99904 6.24706 -0.008124 0.083738 -0.005228 25.00328 5.97563 6.15297 -0.008124 -0.083738 -0.005228 13.55305 5.97563 2.96902 0.008124 -0.083738 0.005228 22.45814 3.17357 2.52985 -0.053584 0.053712 -0.045011 16.09819 3.17357 6.59215 0.053584 0.053712 0.045011 6.23389 4.80109 6.68624 0.053584 -0.053712 0.045011 12.59384 4.80109 2.62394 -0.053584 -0.053712 -0.045011 13.13572 0.00000 7.69822 0.006009 0.000000 -0.078151 5.69201 0.00000 1.61196 -0.006009 0.000000 0.078151 12.15582 0.00000 8.95118 -0.062807 0.000000 0.075116 6.67191 0.00000 0.35900 0.062807 0.000000 -0.075116 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7334848364 eV energy without entropy= -688.7334848364 energy(sigma->0) = -688.73348484 d Force = 0.1495963E-01[ 0.418E-02, 0.257E-01] d Energy = 0.1359550E-01 0.136E-02 d Force =-0.9863030E+01[-0.932E+01,-0.104E+02] d Ewald =-0.6105990E+01-0.376E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4731177E-02 (-0.2591496E+00) number of electron 560.0000013 magnetization augmentation part 35.1185004 magnetization free energy = -0.676111112077E+03 energy without entropy= -0.676111112077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.4797026E-02 (-0.5551387E-02) number of electron 560.0000013 magnetization augmentation part 35.1250193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0711 1.0711 free energy = -0.676115909103E+03 energy without entropy= -0.676115909103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2476301E-03 (-0.1602664E-03) number of electron 560.0000013 magnetization augmentation part 35.1276478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 1.0587 1.7488 free energy = -0.676115661473E+03 energy without entropy= -0.676115661473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2367617E-04 (-0.5848955E-04) number of electron 560.0000013 magnetization augmentation part 35.1274890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4757 2.3234 1.0519 1.0519 free energy = -0.676115685149E+03 energy without entropy= -0.676115685149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5920 total energy-change (2. order) :-0.7503302E-05 (-0.9641463E-05) number of electron 560.0000013 magnetization augmentation part 35.1274890 magnetization free energy = -0.676115692652E+03 energy without entropy= -0.676115692652E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3653 2 -35.3653 3 -35.0440 4 -35.0440 5 -34.8474 6 -34.8474 7 -34.8474 8 -34.8474 9 -38.8154 10 -39.1907 11 -38.8532 12 -38.8533 13 -38.8600 14 -38.8600 15 -38.8600 16 -38.8600 17 -94.9788 18 -94.9788 19 -94.9788 20 -94.9788 21 -94.7351 22 -94.7351 23 -94.7351 24 -94.7351 25 -93.7487 26 -93.7487 27 -93.4370 28 -93.4370 29 -93.1109 30 -93.1109 31 -93.1109 32 -93.1109 33 -74.3092 34 -74.3092 35 -74.3092 36 -74.3092 37 -74.4590 38 -74.4590 39 -74.4590 40 -74.4590 41 -74.4991 42 -74.4991 43 -74.4991 44 -74.4991 45 -74.6606 46 -74.6606 47 -74.6606 48 -74.6606 49 -74.4934 50 -74.4934 51 -74.4934 52 -74.4934 53 -74.3947 54 -74.3947 55 -74.3947 56 -74.3947 57 -74.5700 58 -74.5700 59 -74.5700 60 -74.5700 61 -74.0436 62 -74.0436 63 -74.0436 64 -74.0436 65 -75.2659 66 -75.2659 67 -74.6361 68 -74.6361 69 -74.9896 70 -74.9896 71 -74.9896 72 -74.9896 73 -74.7389 74 -74.7389 75 -74.7389 76 -74.7389 77 -75.1322 78 -75.1322 79 -75.1322 80 -75.1322 81 -74.9545 82 -74.9545 83 -74.9545 84 -74.9545 85 -74.8363 86 -74.8363 87 -38.6367 88 -38.6367 89 -39.1017 90 -39.1017 91 -37.7848 92 -37.7848 93 -38.7158 94 -38.7158 95 -38.1029 96 -38.1029 97 -38.1029 98 -38.1029 99 -38.5352 100 -38.5352 101 -38.5352 102 -38.5352 103 -38.1982 104 -38.1982 105 -38.1982 106 -38.1982 107 -38.3175 108 -38.3175 109 -38.3175 110 -38.3175 111 -38.7733 112 -38.7733 113 -38.7733 114 -38.7733 115 -38.7722 116 -38.7722 117 -38.7722 118 -38.7722 119 -38.4474 120 -38.4474 121 -38.4474 122 -38.4474 123 -38.2721 124 -38.2721 125 -38.2721 126 -38.2721 127 -38.3472 128 -38.3472 129 -38.4802 130 -38.4802 E-fermi : -0.0872 XC(G=0): -8.6509 alpha+bet : -7.8927 Fermi energy: -0.0872474141 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0874 2.00000 2 -28.0873 2.00000 3 -27.7809 2.00000 4 -27.7809 2.00000 5 -27.5823 2.00000 6 -27.5822 2.00000 7 -27.5750 2.00000 8 -27.5749 2.00000 9 -23.4336 2.00000 10 -23.4236 2.00000 11 -23.3714 2.00000 12 -23.3678 2.00000 13 -23.1874 2.00000 14 -23.1797 2.00000 15 -23.1177 2.00000 16 -23.1116 2.00000 17 -20.0817 2.00000 18 -20.0505 2.00000 19 -19.8828 2.00000 20 -19.8380 2.00000 21 -19.7712 2.00000 22 -19.7596 2.00000 23 -19.7564 2.00000 24 -19.7340 2.00000 25 -19.7155 2.00000 26 -19.7000 2.00000 27 -19.6469 2.00000 28 -19.6463 2.00000 29 -19.6067 2.00000 30 -19.6066 2.00000 31 -19.5683 2.00000 32 -19.5409 2.00000 33 -19.5354 2.00000 34 -19.5329 2.00000 35 -19.5240 2.00000 36 -19.5208 2.00000 37 -19.2918 2.00000 38 -19.2556 2.00000 39 -19.2103 2.00000 40 -19.2082 2.00000 41 -19.1905 2.00000 42 -19.1763 2.00000 43 -19.1690 2.00000 44 -19.1563 2.00000 45 -19.1517 2.00000 46 -19.1494 2.00000 47 -19.0597 2.00000 48 -19.0521 2.00000 49 -19.0471 2.00000 50 -19.0408 2.00000 51 -18.9970 2.00000 52 -18.9802 2.00000 53 -18.9727 2.00000 54 -18.9688 2.00000 55 -18.9460 2.00000 56 -18.9181 2.00000 57 -18.9131 2.00000 58 -18.9111 2.00000 59 -18.8688 2.00000 60 -18.8547 2.00000 61 -18.8081 2.00000 62 -18.7942 2.00000 63 -13.4216 2.00000 64 -13.4198 2.00000 65 -13.0054 2.00000 66 -13.0047 2.00000 67 -12.8742 2.00000 68 -12.8713 2.00000 69 -12.7450 2.00000 70 -12.7413 2.00000 71 -11.6066 2.00000 72 -11.6066 2.00000 73 -11.5871 2.00000 74 -11.5852 2.00000 75 -11.5592 2.00000 76 -11.5591 2.00000 77 -11.3183 2.00000 78 -11.3178 2.00000 79 -11.2844 2.00000 80 -11.2806 2.00000 81 -11.2687 2.00000 82 -11.2673 2.00000 83 -11.1710 2.00000 84 -11.1631 2.00000 85 -11.1314 2.00000 86 -11.1245 2.00000 87 -11.1005 2.00000 88 -11.0972 2.00000 89 -11.0784 2.00000 90 -11.0748 2.00000 91 -11.0746 2.00000 92 -11.0726 2.00000 93 -11.0578 2.00000 94 -11.0574 2.00000 95 -9.4687 2.00000 96 -9.2904 2.00000 97 -9.2707 2.00000 98 -9.1494 2.00000 99 -9.0814 2.00000 100 -8.8622 2.00000 101 -8.8619 2.00000 102 -8.6904 2.00000 103 -8.0745 2.00000 104 -7.9867 2.00000 105 -7.7283 2.00000 106 -7.7204 2.00000 107 -7.7180 2.00000 108 -7.6891 2.00000 109 -7.5974 2.00000 110 -7.5904 2.00000 111 -7.5275 2.00000 112 -7.5087 2.00000 113 -7.4714 2.00000 114 -7.4429 2.00000 115 -7.4299 2.00000 116 -7.4265 2.00000 117 -7.3948 2.00000 118 -7.3791 2.00000 119 -7.3377 2.00000 120 -7.3207 2.00000 121 -7.3056 2.00000 122 -7.2220 2.00000 123 -7.2185 2.00000 124 -7.0870 2.00000 125 -7.0312 2.00000 126 -7.0098 2.00000 127 -6.9745 2.00000 128 -6.8969 2.00000 129 -6.7992 2.00000 130 -6.7677 2.00000 131 -6.6363 2.00000 132 -6.6210 2.00000 133 -6.6108 2.00000 134 -6.6102 2.00000 135 -6.5682 2.00000 136 -6.4937 2.00000 137 -6.4265 2.00000 138 -6.4016 2.00000 139 -6.3483 2.00000 140 -6.2619 2.00000 141 -6.2570 2.00000 142 -6.2216 2.00000 143 -6.1173 2.00000 144 -6.1056 2.00000 145 -5.9894 2.00000 146 -5.9760 2.00000 147 -5.7688 2.00000 148 -5.7231 2.00000 149 -5.3358 2.00000 150 -5.3027 2.00000 151 -5.1082 2.00000 152 -5.0854 2.00000 153 -5.0424 2.00000 154 -4.9999 2.00000 155 -4.9438 2.00000 156 -4.8522 2.00000 157 -4.8390 2.00000 158 -4.6821 2.00000 159 -4.6672 2.00000 160 -4.5951 2.00000 161 -4.5307 2.00000 162 -4.4508 2.00000 163 -4.4062 2.00000 164 -4.3975 2.00000 165 -4.3492 2.00000 166 -4.3243 2.00000 167 -4.1482 2.00000 168 -4.1398 2.00000 169 -3.7864 2.00000 170 -3.7378 2.00000 171 -3.7086 2.00000 172 -3.6302 2.00000 173 -3.5776 2.00000 174 -3.5639 2.00000 175 -3.5461 2.00000 176 -3.4995 2.00000 177 -3.4987 2.00000 178 -3.4878 2.00000 179 -3.4252 2.00000 180 -3.3855 2.00000 181 -3.3541 2.00000 182 -3.3318 2.00000 183 -3.2993 2.00000 184 -3.2461 2.00000 185 -3.2257 2.00000 186 -3.2051 2.00000 187 -3.2021 2.00000 188 -3.1686 2.00000 189 -3.1379 2.00000 190 -3.1118 2.00000 191 -3.0363 2.00000 192 -3.0323 2.00000 193 -2.9695 2.00000 194 -2.9612 2.00000 195 -2.9378 2.00000 196 -2.8758 2.00000 197 -2.8590 2.00000 198 -2.8465 2.00000 199 -2.8234 2.00000 200 -2.7860 2.00000 201 -2.7763 2.00000 202 -2.6835 2.00000 203 -2.6291 2.00000 204 -2.6180 2.00000 205 -2.6080 2.00000 206 -2.5948 2.00000 207 -2.5553 2.00000 208 -2.5291 2.00000 209 -2.4297 2.00000 210 -2.3966 2.00000 211 -2.3409 2.00000 212 -2.2909 2.00000 213 -2.2839 2.00000 214 -2.2337 2.00000 215 -2.1739 2.00000 216 -2.1698 2.00000 217 -2.1502 2.00000 218 -2.0964 2.00000 219 -1.9784 2.00000 220 -1.9650 2.00000 221 -1.9428 2.00000 222 -1.9357 2.00000 223 -1.9151 2.00000 224 -1.7844 2.00000 225 -1.7787 2.00000 226 -1.7776 2.00000 227 -1.7506 2.00000 228 -1.7193 2.00000 229 -1.6808 2.00000 230 -1.6214 2.00000 231 -1.6062 2.00000 232 -1.5371 2.00000 233 -1.5071 2.00000 234 -1.4887 2.00000 235 -1.4869 2.00000 236 -1.4208 2.00000 237 -1.3220 2.00000 238 -1.3131 2.00000 239 -1.2988 2.00000 240 -1.2580 2.00000 241 -1.2285 2.00000 242 -1.2168 2.00000 243 -1.2105 2.00000 244 -1.2033 2.00000 245 -1.1945 2.00000 246 -1.1335 2.00000 247 -1.1264 2.00000 248 -1.1253 2.00000 249 -1.1200 2.00000 250 -1.0841 2.00000 251 -1.0587 2.00000 252 -1.0216 2.00000 253 -1.0065 2.00000 254 -0.9921 2.00000 255 -0.9776 2.00000 256 -0.9640 2.00000 257 -0.9412 2.00000 258 -0.9222 2.00000 259 -0.9126 2.00000 260 -0.8804 2.00000 261 -0.8695 2.00000 262 -0.8574 2.00000 263 -0.8479 2.00000 264 -0.8475 2.00000 265 -0.8456 2.00000 266 -0.8174 2.00000 267 -0.7913 2.00000 268 -0.7731 2.00000 269 -0.7554 2.00000 270 -0.7482 2.00000 271 -0.7370 2.00000 272 -0.7014 2.00000 273 -0.6704 2.00000 274 -0.6697 2.00000 275 -0.6015 2.00000 276 -0.5864 2.00000 277 -0.5667 2.00000 278 -0.5490 2.00000 279 -0.3856 2.00000 280 -0.3696 2.00000 281 4.6435 0.00000 282 5.7940 0.00000 283 5.9591 0.00000 284 6.3900 0.00000 285 6.4342 0.00000 286 6.5654 0.00000 287 6.6263 0.00000 288 6.6825 0.00000 289 6.7984 0.00000 290 6.8485 0.00000 291 7.0278 0.00000 292 7.0872 0.00000 293 7.0938 0.00000 294 7.1758 0.00000 295 7.2637 0.00000 296 7.2880 0.00000 297 7.3048 0.00000 298 7.4239 0.00000 299 7.4648 0.00000 300 7.6039 0.00000 301 7.6712 0.00000 302 7.6785 0.00000 303 7.7005 0.00000 304 7.7346 0.00000 305 7.8312 0.00000 306 7.8353 0.00000 307 7.8366 0.00000 308 7.8517 0.00000 309 7.8913 0.00000 310 7.9697 0.00000 311 7.9991 0.00000 312 8.0051 0.00000 313 8.0773 0.00000 314 8.0842 0.00000 315 8.1379 0.00000 316 8.1502 0.00000 317 8.1994 0.00000 318 8.2178 0.00000 319 8.2311 0.00000 320 8.2530 0.00000 321 8.2562 0.00000 322 8.2704 0.00000 323 8.3255 0.00000 324 8.3477 0.00000 325 8.4379 0.00000 326 8.4584 0.00000 327 8.5264 0.00000 328 8.5334 0.00000 329 8.5618 0.00000 330 8.6204 0.00000 331 8.6600 0.00000 332 8.6623 0.00000 333 8.6894 0.00000 334 8.6920 0.00000 335 8.7222 0.00000 336 8.7696 0.00000 337 8.7915 0.00000 338 8.8069 0.00000 339 8.8266 0.00000 340 8.8519 0.00000 341 8.8585 0.00000 342 8.8792 0.00000 343 8.9021 0.00000 344 9.0206 0.00000 345 9.0482 0.00000 346 9.0569 0.00000 347 9.0633 0.00000 348 9.0697 0.00000 349 9.1122 0.00000 350 9.1692 0.00000 351 9.1962 0.00000 352 9.2537 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0873 2.00000 2 -28.0873 2.00000 3 -27.7809 2.00000 4 -27.7809 2.00000 5 -27.5822 2.00000 6 -27.5822 2.00000 7 -27.5749 2.00000 8 -27.5749 2.00000 9 -23.4327 2.00000 10 -23.4245 2.00000 11 -23.3723 2.00000 12 -23.3670 2.00000 13 -23.1879 2.00000 14 -23.1792 2.00000 15 -23.1171 2.00000 16 -23.1122 2.00000 17 -20.0816 2.00000 18 -20.0504 2.00000 19 -19.8830 2.00000 20 -19.8391 2.00000 21 -19.7661 2.00000 22 -19.7628 2.00000 23 -19.7562 2.00000 24 -19.7261 2.00000 25 -19.7182 2.00000 26 -19.7055 2.00000 27 -19.6491 2.00000 28 -19.6468 2.00000 29 -19.6071 2.00000 30 -19.6068 2.00000 31 -19.5625 2.00000 32 -19.5475 2.00000 33 -19.5343 2.00000 34 -19.5290 2.00000 35 -19.5253 2.00000 36 -19.5204 2.00000 37 -19.2881 2.00000 38 -19.2591 2.00000 39 -19.2146 2.00000 40 -19.2035 2.00000 41 -19.1923 2.00000 42 -19.1781 2.00000 43 -19.1710 2.00000 44 -19.1590 2.00000 45 -19.1495 2.00000 46 -19.1460 2.00000 47 -19.0638 2.00000 48 -19.0541 2.00000 49 -19.0365 2.00000 50 -19.0335 2.00000 51 -19.0063 2.00000 52 -18.9828 2.00000 53 -18.9730 2.00000 54 -18.9669 2.00000 55 -18.9464 2.00000 56 -18.9168 2.00000 57 -18.9141 2.00000 58 -18.9107 2.00000 59 -18.8679 2.00000 60 -18.8551 2.00000 61 -18.8085 2.00000 62 -18.7941 2.00000 63 -13.4207 2.00000 64 -13.4206 2.00000 65 -13.0054 2.00000 66 -13.0047 2.00000 67 -12.8730 2.00000 68 -12.8726 2.00000 69 -12.7433 2.00000 70 -12.7428 2.00000 71 -11.6069 2.00000 72 -11.6065 2.00000 73 -11.5865 2.00000 74 -11.5858 2.00000 75 -11.5592 2.00000 76 -11.5590 2.00000 77 -11.3181 2.00000 78 -11.3180 2.00000 79 -11.2833 2.00000 80 -11.2824 2.00000 81 -11.2684 2.00000 82 -11.2676 2.00000 83 -11.1673 2.00000 84 -11.1671 2.00000 85 -11.1278 2.00000 86 -11.1277 2.00000 87 -11.0988 2.00000 88 -11.0988 2.00000 89 -11.0773 2.00000 90 -11.0769 2.00000 91 -11.0732 2.00000 92 -11.0731 2.00000 93 -11.0576 2.00000 94 -11.0576 2.00000 95 -9.4490 2.00000 96 -9.3469 2.00000 97 -9.2498 2.00000 98 -9.1294 2.00000 99 -9.0548 2.00000 100 -8.9298 2.00000 101 -8.8200 2.00000 102 -8.6984 2.00000 103 -8.0725 2.00000 104 -7.9874 2.00000 105 -7.7645 2.00000 106 -7.7146 2.00000 107 -7.6882 2.00000 108 -7.6834 2.00000 109 -7.5987 2.00000 110 -7.5959 2.00000 111 -7.5133 2.00000 112 -7.5001 2.00000 113 -7.4671 2.00000 114 -7.4536 2.00000 115 -7.4292 2.00000 116 -7.4129 2.00000 117 -7.3846 2.00000 118 -7.3761 2.00000 119 -7.3488 2.00000 120 -7.3456 2.00000 121 -7.2782 2.00000 122 -7.2372 2.00000 123 -7.1772 2.00000 124 -7.1008 2.00000 125 -7.0942 2.00000 126 -7.0108 2.00000 127 -6.9741 2.00000 128 -6.9484 2.00000 129 -6.7307 2.00000 130 -6.7212 2.00000 131 -6.7109 2.00000 132 -6.6278 2.00000 133 -6.6046 2.00000 134 -6.5735 2.00000 135 -6.5328 2.00000 136 -6.4936 2.00000 137 -6.4575 2.00000 138 -6.4249 2.00000 139 -6.3316 2.00000 140 -6.2811 2.00000 141 -6.2432 2.00000 142 -6.2253 2.00000 143 -6.1114 2.00000 144 -6.1077 2.00000 145 -5.9960 2.00000 146 -5.9670 2.00000 147 -5.7598 2.00000 148 -5.7326 2.00000 149 -5.3245 2.00000 150 -5.3119 2.00000 151 -5.1236 2.00000 152 -5.0721 2.00000 153 -5.0587 2.00000 154 -5.0012 2.00000 155 -4.9006 2.00000 156 -4.8866 2.00000 157 -4.7772 2.00000 158 -4.7432 2.00000 159 -4.6553 2.00000 160 -4.6098 2.00000 161 -4.4772 2.00000 162 -4.4568 2.00000 163 -4.4243 2.00000 164 -4.4075 2.00000 165 -4.3425 2.00000 166 -4.3394 2.00000 167 -4.1575 2.00000 168 -4.1341 2.00000 169 -3.8026 2.00000 170 -3.7481 2.00000 171 -3.6826 2.00000 172 -3.6074 2.00000 173 -3.5922 2.00000 174 -3.5714 2.00000 175 -3.5484 2.00000 176 -3.5418 2.00000 177 -3.4816 2.00000 178 -3.4735 2.00000 179 -3.4331 2.00000 180 -3.4066 2.00000 181 -3.3474 2.00000 182 -3.3385 2.00000 183 -3.2620 2.00000 184 -3.2595 2.00000 185 -3.2171 2.00000 186 -3.2005 2.00000 187 -3.1894 2.00000 188 -3.1564 2.00000 189 -3.1417 2.00000 190 -3.1205 2.00000 191 -3.0495 2.00000 192 -2.9978 2.00000 193 -2.9723 2.00000 194 -2.9399 2.00000 195 -2.9374 2.00000 196 -2.9174 2.00000 197 -2.8869 2.00000 198 -2.8738 2.00000 199 -2.8216 2.00000 200 -2.7739 2.00000 201 -2.7190 2.00000 202 -2.6988 2.00000 203 -2.6241 2.00000 204 -2.6125 2.00000 205 -2.6028 2.00000 206 -2.5997 2.00000 207 -2.5486 2.00000 208 -2.5330 2.00000 209 -2.4318 2.00000 210 -2.3989 2.00000 211 -2.3248 2.00000 212 -2.3181 2.00000 213 -2.2527 2.00000 214 -2.2393 2.00000 215 -2.1667 2.00000 216 -2.1641 2.00000 217 -2.1582 2.00000 218 -2.0692 2.00000 219 -2.0686 2.00000 220 -1.9975 2.00000 221 -1.9326 2.00000 222 -1.9175 2.00000 223 -1.8343 2.00000 224 -1.8106 2.00000 225 -1.7934 2.00000 226 -1.7865 2.00000 227 -1.7413 2.00000 228 -1.7306 2.00000 229 -1.6686 2.00000 230 -1.6192 2.00000 231 -1.6132 2.00000 232 -1.5200 2.00000 233 -1.5137 2.00000 234 -1.5009 2.00000 235 -1.4468 2.00000 236 -1.4466 2.00000 237 -1.3276 2.00000 238 -1.2861 2.00000 239 -1.2817 2.00000 240 -1.2615 2.00000 241 -1.2541 2.00000 242 -1.2188 2.00000 243 -1.2127 2.00000 244 -1.2065 2.00000 245 -1.1703 2.00000 246 -1.1552 2.00000 247 -1.1538 2.00000 248 -1.1267 2.00000 249 -1.1032 2.00000 250 -1.0934 2.00000 251 -1.0406 2.00000 252 -1.0312 2.00000 253 -1.0144 2.00000 254 -0.9993 2.00000 255 -0.9778 2.00000 256 -0.9769 2.00000 257 -0.9391 2.00000 258 -0.9148 2.00000 259 -0.9022 2.00000 260 -0.8857 2.00000 261 -0.8828 2.00000 262 -0.8451 2.00000 263 -0.8402 2.00000 264 -0.8254 2.00000 265 -0.8228 2.00000 266 -0.7937 2.00000 267 -0.7910 2.00000 268 -0.7893 2.00000 269 -0.7843 2.00000 270 -0.7624 2.00000 271 -0.7276 2.00000 272 -0.7192 2.00000 273 -0.6890 2.00000 274 -0.6674 2.00000 275 -0.6204 2.00000 276 -0.5677 2.00000 277 -0.5600 2.00000 278 -0.5270 2.00000 279 -0.3928 2.00000 280 -0.3818 2.00000 281 4.9861 0.00000 282 5.1850 0.00000 283 6.0890 0.00000 284 6.2183 0.00000 285 6.5328 0.00000 286 6.5840 0.00000 287 6.6389 0.00000 288 6.6730 0.00000 289 6.8425 0.00000 290 6.9160 0.00000 291 7.0977 0.00000 292 7.1104 0.00000 293 7.2244 0.00000 294 7.2459 0.00000 295 7.2864 0.00000 296 7.3110 0.00000 297 7.3566 0.00000 298 7.4682 0.00000 299 7.4777 0.00000 300 7.5376 0.00000 301 7.6414 0.00000 302 7.6753 0.00000 303 7.6997 0.00000 304 7.7311 0.00000 305 7.7528 0.00000 306 7.7811 0.00000 307 7.8528 0.00000 308 7.8891 0.00000 309 7.8961 0.00000 310 7.9282 0.00000 311 7.9569 0.00000 312 8.0006 0.00000 313 8.0188 0.00000 314 8.0840 0.00000 315 8.0961 0.00000 316 8.1359 0.00000 317 8.1629 0.00000 318 8.1670 0.00000 319 8.2263 0.00000 320 8.2591 0.00000 321 8.2944 0.00000 322 8.3064 0.00000 323 8.3850 0.00000 324 8.3937 0.00000 325 8.4137 0.00000 326 8.4511 0.00000 327 8.4694 0.00000 328 8.4963 0.00000 329 8.5343 0.00000 330 8.5516 0.00000 331 8.5918 0.00000 332 8.6298 0.00000 333 8.6572 0.00000 334 8.6786 0.00000 335 8.7347 0.00000 336 8.7444 0.00000 337 8.7693 0.00000 338 8.8040 0.00000 339 8.8580 0.00000 340 8.9005 0.00000 341 8.9396 0.00000 342 8.9406 0.00000 343 8.9708 0.00000 344 8.9782 0.00000 345 8.9970 0.00000 346 9.0055 0.00000 347 9.0873 0.00000 348 9.1537 0.00000 349 9.1708 0.00000 350 9.1827 0.00000 351 9.2171 0.00000 352 9.2289 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0873 2.00000 2 -28.0873 2.00000 3 -27.7809 2.00000 4 -27.7809 2.00000 5 -27.5823 2.00000 6 -27.5822 2.00000 7 -27.5750 2.00000 8 -27.5749 2.00000 9 -23.4319 2.00000 10 -23.4253 2.00000 11 -23.3732 2.00000 12 -23.3661 2.00000 13 -23.1884 2.00000 14 -23.1786 2.00000 15 -23.1166 2.00000 16 -23.1128 2.00000 17 -20.0818 2.00000 18 -20.0505 2.00000 19 -19.8826 2.00000 20 -19.8385 2.00000 21 -19.7641 2.00000 22 -19.7622 2.00000 23 -19.7567 2.00000 24 -19.7318 2.00000 25 -19.7217 2.00000 26 -19.6978 2.00000 27 -19.6517 2.00000 28 -19.6478 2.00000 29 -19.6081 2.00000 30 -19.6065 2.00000 31 -19.5568 2.00000 32 -19.5497 2.00000 33 -19.5396 2.00000 34 -19.5261 2.00000 35 -19.5246 2.00000 36 -19.5204 2.00000 37 -19.2836 2.00000 38 -19.2620 2.00000 39 -19.2202 2.00000 40 -19.1983 2.00000 41 -19.1959 2.00000 42 -19.1800 2.00000 43 -19.1705 2.00000 44 -19.1598 2.00000 45 -19.1480 2.00000 46 -19.1465 2.00000 47 -19.0586 2.00000 48 -19.0447 2.00000 49 -19.0439 2.00000 50 -19.0294 2.00000 51 -19.0166 2.00000 52 -18.9822 2.00000 53 -18.9758 2.00000 54 -18.9632 2.00000 55 -18.9466 2.00000 56 -18.9160 2.00000 57 -18.9151 2.00000 58 -18.9102 2.00000 59 -18.8674 2.00000 60 -18.8556 2.00000 61 -18.8090 2.00000 62 -18.7938 2.00000 63 -13.4214 2.00000 64 -13.4199 2.00000 65 -13.0061 2.00000 66 -13.0040 2.00000 67 -12.8738 2.00000 68 -12.8717 2.00000 69 -12.7453 2.00000 70 -12.7408 2.00000 71 -11.6072 2.00000 72 -11.6063 2.00000 73 -11.5863 2.00000 74 -11.5860 2.00000 75 -11.5593 2.00000 76 -11.5589 2.00000 77 -11.3183 2.00000 78 -11.3179 2.00000 79 -11.2835 2.00000 80 -11.2820 2.00000 81 -11.2684 2.00000 82 -11.2681 2.00000 83 -11.1714 2.00000 84 -11.1624 2.00000 85 -11.1308 2.00000 86 -11.1259 2.00000 87 -11.1008 2.00000 88 -11.0969 2.00000 89 -11.0788 2.00000 90 -11.0742 2.00000 91 -11.0741 2.00000 92 -11.0733 2.00000 93 -11.0577 2.00000 94 -11.0576 2.00000 95 -9.4719 2.00000 96 -9.2797 2.00000 97 -9.2563 2.00000 98 -9.1217 2.00000 99 -9.1035 2.00000 100 -8.9017 2.00000 101 -8.8985 2.00000 102 -8.6369 2.00000 103 -8.0720 2.00000 104 -7.9920 2.00000 105 -7.7447 2.00000 106 -7.7372 2.00000 107 -7.7065 2.00000 108 -7.6780 2.00000 109 -7.6268 2.00000 110 -7.5706 2.00000 111 -7.5040 2.00000 112 -7.4985 2.00000 113 -7.4591 2.00000 114 -7.4451 2.00000 115 -7.4367 2.00000 116 -7.4221 2.00000 117 -7.3723 2.00000 118 -7.3616 2.00000 119 -7.3392 2.00000 120 -7.3257 2.00000 121 -7.2769 2.00000 122 -7.2759 2.00000 123 -7.2259 2.00000 124 -7.1134 2.00000 125 -7.0564 2.00000 126 -6.9902 2.00000 127 -6.9867 2.00000 128 -6.9017 2.00000 129 -6.8132 2.00000 130 -6.7807 2.00000 131 -6.6202 2.00000 132 -6.6085 2.00000 133 -6.6021 2.00000 134 -6.5638 2.00000 135 -6.5383 2.00000 136 -6.5038 2.00000 137 -6.4606 2.00000 138 -6.4404 2.00000 139 -6.3412 2.00000 140 -6.2704 2.00000 141 -6.2411 2.00000 142 -6.2182 2.00000 143 -6.1196 2.00000 144 -6.1037 2.00000 145 -6.0049 2.00000 146 -5.9551 2.00000 147 -5.7511 2.00000 148 -5.7427 2.00000 149 -5.3548 2.00000 150 -5.2664 2.00000 151 -5.1378 2.00000 152 -5.0884 2.00000 153 -5.0316 2.00000 154 -5.0110 2.00000 155 -4.9297 2.00000 156 -4.8618 2.00000 157 -4.7773 2.00000 158 -4.7195 2.00000 159 -4.6584 2.00000 160 -4.6211 2.00000 161 -4.5132 2.00000 162 -4.4417 2.00000 163 -4.4168 2.00000 164 -4.3896 2.00000 165 -4.3497 2.00000 166 -4.3488 2.00000 167 -4.1611 2.00000 168 -4.1314 2.00000 169 -3.8184 2.00000 170 -3.7173 2.00000 171 -3.7108 2.00000 172 -3.6140 2.00000 173 -3.5763 2.00000 174 -3.5746 2.00000 175 -3.5516 2.00000 176 -3.5196 2.00000 177 -3.5046 2.00000 178 -3.4498 2.00000 179 -3.4236 2.00000 180 -3.4219 2.00000 181 -3.3821 2.00000 182 -3.3012 2.00000 183 -3.2766 2.00000 184 -3.2717 2.00000 185 -3.2175 2.00000 186 -3.2000 2.00000 187 -3.1681 2.00000 188 -3.1624 2.00000 189 -3.1532 2.00000 190 -3.1021 2.00000 191 -3.0375 2.00000 192 -3.0285 2.00000 193 -2.9746 2.00000 194 -2.9672 2.00000 195 -2.8997 2.00000 196 -2.8990 2.00000 197 -2.8984 2.00000 198 -2.8711 2.00000 199 -2.7832 2.00000 200 -2.7822 2.00000 201 -2.7282 2.00000 202 -2.6783 2.00000 203 -2.6256 2.00000 204 -2.6169 2.00000 205 -2.6135 2.00000 206 -2.5947 2.00000 207 -2.5840 2.00000 208 -2.5096 2.00000 209 -2.4359 2.00000 210 -2.4017 2.00000 211 -2.3610 2.00000 212 -2.2805 2.00000 213 -2.2487 2.00000 214 -2.2307 2.00000 215 -2.1982 2.00000 216 -2.1612 2.00000 217 -2.1600 2.00000 218 -2.0830 2.00000 219 -1.9953 2.00000 220 -1.9598 2.00000 221 -1.9346 2.00000 222 -1.9273 2.00000 223 -1.9231 2.00000 224 -1.8060 2.00000 225 -1.7791 2.00000 226 -1.7756 2.00000 227 -1.7747 2.00000 228 -1.7212 2.00000 229 -1.6727 2.00000 230 -1.6262 2.00000 231 -1.6000 2.00000 232 -1.5203 2.00000 233 -1.5104 2.00000 234 -1.5008 2.00000 235 -1.4553 2.00000 236 -1.4321 2.00000 237 -1.3141 2.00000 238 -1.3090 2.00000 239 -1.2739 2.00000 240 -1.2637 2.00000 241 -1.2633 2.00000 242 -1.2463 2.00000 243 -1.1989 2.00000 244 -1.1898 2.00000 245 -1.1849 2.00000 246 -1.1655 2.00000 247 -1.1653 2.00000 248 -1.1070 2.00000 249 -1.0898 2.00000 250 -1.0690 2.00000 251 -1.0467 2.00000 252 -1.0216 2.00000 253 -1.0089 2.00000 254 -1.0007 2.00000 255 -0.9869 2.00000 256 -0.9735 2.00000 257 -0.9381 2.00000 258 -0.9180 2.00000 259 -0.9051 2.00000 260 -0.8935 2.00000 261 -0.8856 2.00000 262 -0.8584 2.00000 263 -0.8563 2.00000 264 -0.8362 2.00000 265 -0.8198 2.00000 266 -0.8155 2.00000 267 -0.7960 2.00000 268 -0.7798 2.00000 269 -0.7487 2.00000 270 -0.7374 2.00000 271 -0.7344 2.00000 272 -0.7109 2.00000 273 -0.6962 2.00000 274 -0.6751 2.00000 275 -0.6259 2.00000 276 -0.5788 2.00000 277 -0.5557 2.00000 278 -0.5288 2.00000 279 -0.3865 2.00000 280 -0.3777 2.00000 281 5.1808 0.00000 282 5.3736 0.00000 283 5.4570 0.00000 284 6.0555 0.00000 285 6.4956 0.00000 286 6.6290 0.00000 287 6.8107 0.00000 288 6.8425 0.00000 289 6.9503 0.00000 290 6.9794 0.00000 291 7.0698 0.00000 292 7.1468 0.00000 293 7.2808 0.00000 294 7.2859 0.00000 295 7.3366 0.00000 296 7.3436 0.00000 297 7.3658 0.00000 298 7.4388 0.00000 299 7.4499 0.00000 300 7.5028 0.00000 301 7.5176 0.00000 302 7.6945 0.00000 303 7.7403 0.00000 304 7.7616 0.00000 305 7.7762 0.00000 306 7.8163 0.00000 307 7.8283 0.00000 308 7.8848 0.00000 309 7.8886 0.00000 310 7.9100 0.00000 311 7.9637 0.00000 312 8.0015 0.00000 313 8.0039 0.00000 314 8.0419 0.00000 315 8.0859 0.00000 316 8.0936 0.00000 317 8.1446 0.00000 318 8.1891 0.00000 319 8.2165 0.00000 320 8.2363 0.00000 321 8.2467 0.00000 322 8.3029 0.00000 323 8.3693 0.00000 324 8.3934 0.00000 325 8.4327 0.00000 326 8.4651 0.00000 327 8.4750 0.00000 328 8.5333 0.00000 329 8.5394 0.00000 330 8.5956 0.00000 331 8.6254 0.00000 332 8.6455 0.00000 333 8.6545 0.00000 334 8.6883 0.00000 335 8.7079 0.00000 336 8.7153 0.00000 337 8.7858 0.00000 338 8.8131 0.00000 339 8.8244 0.00000 340 8.8381 0.00000 341 8.8430 0.00000 342 8.8566 0.00000 343 8.9208 0.00000 344 8.9472 0.00000 345 8.9953 0.00000 346 9.0133 0.00000 347 9.0435 0.00000 348 9.1758 0.00000 349 9.1927 0.00000 350 9.2060 0.00000 351 9.2372 0.00000 352 9.2409 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0873 2.00000 2 -28.0873 2.00000 3 -27.7809 2.00000 4 -27.7809 2.00000 5 -27.5823 2.00000 6 -27.5822 2.00000 7 -27.5750 2.00000 8 -27.5749 2.00000 9 -23.4332 2.00000 10 -23.4232 2.00000 11 -23.3712 2.00000 12 -23.3677 2.00000 13 -23.1877 2.00000 14 -23.1801 2.00000 15 -23.1178 2.00000 16 -23.1118 2.00000 17 -20.0774 2.00000 18 -20.0572 2.00000 19 -19.8982 2.00000 20 -19.8212 2.00000 21 -19.7741 2.00000 22 -19.7587 2.00000 23 -19.7516 2.00000 24 -19.7302 2.00000 25 -19.7082 2.00000 26 -19.7070 2.00000 27 -19.6481 2.00000 28 -19.6451 2.00000 29 -19.6070 2.00000 30 -19.6063 2.00000 31 -19.5806 2.00000 32 -19.5437 2.00000 33 -19.5345 2.00000 34 -19.5270 2.00000 35 -19.5193 2.00000 36 -19.5171 2.00000 37 -19.2891 2.00000 38 -19.2539 2.00000 39 -19.2101 2.00000 40 -19.2092 2.00000 41 -19.1905 2.00000 42 -19.1755 2.00000 43 -19.1698 2.00000 44 -19.1553 2.00000 45 -19.1545 2.00000 46 -19.1390 2.00000 47 -19.0702 2.00000 48 -19.0562 2.00000 49 -19.0492 2.00000 50 -19.0232 2.00000 51 -19.0079 2.00000 52 -18.9786 2.00000 53 -18.9774 2.00000 54 -18.9689 2.00000 55 -18.9467 2.00000 56 -18.9184 2.00000 57 -18.9161 2.00000 58 -18.9114 2.00000 59 -18.8685 2.00000 60 -18.8535 2.00000 61 -18.8078 2.00000 62 -18.7940 2.00000 63 -13.4249 2.00000 64 -13.4240 2.00000 65 -12.9993 2.00000 66 -12.9981 2.00000 67 -12.8743 2.00000 68 -12.8707 2.00000 69 -12.7456 2.00000 70 -12.7400 2.00000 71 -11.6075 2.00000 72 -11.6068 2.00000 73 -11.5873 2.00000 74 -11.5856 2.00000 75 -11.5622 2.00000 76 -11.5616 2.00000 77 -11.3187 2.00000 78 -11.3183 2.00000 79 -11.2846 2.00000 80 -11.2807 2.00000 81 -11.2687 2.00000 82 -11.2671 2.00000 83 -11.1723 2.00000 84 -11.1640 2.00000 85 -11.1313 2.00000 86 -11.1244 2.00000 87 -11.1007 2.00000 88 -11.0970 2.00000 89 -11.0774 2.00000 90 -11.0750 2.00000 91 -11.0740 2.00000 92 -11.0739 2.00000 93 -11.0578 2.00000 94 -11.0565 2.00000 95 -9.4061 2.00000 96 -9.2196 2.00000 97 -9.2106 2.00000 98 -9.2079 2.00000 99 -9.0235 2.00000 100 -8.9626 2.00000 101 -8.9334 2.00000 102 -8.7547 2.00000 103 -8.0375 2.00000 104 -8.0324 2.00000 105 -7.8256 2.00000 106 -7.7198 2.00000 107 -7.7140 2.00000 108 -7.6885 2.00000 109 -7.5548 2.00000 110 -7.5393 2.00000 111 -7.5169 2.00000 112 -7.5125 2.00000 113 -7.5108 2.00000 114 -7.4527 2.00000 115 -7.4507 2.00000 116 -7.4460 2.00000 117 -7.4109 2.00000 118 -7.3508 2.00000 119 -7.3463 2.00000 120 -7.3324 2.00000 121 -7.2435 2.00000 122 -7.1992 2.00000 123 -7.1894 2.00000 124 -7.1391 2.00000 125 -7.0925 2.00000 126 -6.9797 2.00000 127 -6.9015 2.00000 128 -6.8984 2.00000 129 -6.7552 2.00000 130 -6.7470 2.00000 131 -6.6878 2.00000 132 -6.6423 2.00000 133 -6.5737 2.00000 134 -6.5611 2.00000 135 -6.5494 2.00000 136 -6.4971 2.00000 137 -6.3809 2.00000 138 -6.3606 2.00000 139 -6.3491 2.00000 140 -6.3080 2.00000 141 -6.3019 2.00000 142 -6.1857 2.00000 143 -6.1762 2.00000 144 -6.1491 2.00000 145 -5.9789 2.00000 146 -5.9756 2.00000 147 -5.7596 2.00000 148 -5.7174 2.00000 149 -5.3393 2.00000 150 -5.2770 2.00000 151 -5.0961 2.00000 152 -5.0658 2.00000 153 -5.0277 2.00000 154 -5.0107 2.00000 155 -4.9722 2.00000 156 -4.8643 2.00000 157 -4.8157 2.00000 158 -4.6903 2.00000 159 -4.6059 2.00000 160 -4.5780 2.00000 161 -4.5424 2.00000 162 -4.4872 2.00000 163 -4.4407 2.00000 164 -4.3862 2.00000 165 -4.3510 2.00000 166 -4.3135 2.00000 167 -4.2251 2.00000 168 -4.2048 2.00000 169 -3.7833 2.00000 170 -3.7780 2.00000 171 -3.7257 2.00000 172 -3.6139 2.00000 173 -3.5992 2.00000 174 -3.5600 2.00000 175 -3.4851 2.00000 176 -3.4536 2.00000 177 -3.4265 2.00000 178 -3.4187 2.00000 179 -3.3948 2.00000 180 -3.3706 2.00000 181 -3.3283 2.00000 182 -3.2971 2.00000 183 -3.2474 2.00000 184 -3.2198 2.00000 185 -3.2062 2.00000 186 -3.1914 2.00000 187 -3.1578 2.00000 188 -3.1564 2.00000 189 -3.1313 2.00000 190 -3.0992 2.00000 191 -3.0861 2.00000 192 -3.0706 2.00000 193 -2.9876 2.00000 194 -2.9732 2.00000 195 -2.9603 2.00000 196 -2.9072 2.00000 197 -2.8776 2.00000 198 -2.8677 2.00000 199 -2.8471 2.00000 200 -2.8364 2.00000 201 -2.7458 2.00000 202 -2.6773 2.00000 203 -2.6727 2.00000 204 -2.6598 2.00000 205 -2.6566 2.00000 206 -2.6373 2.00000 207 -2.5941 2.00000 208 -2.5629 2.00000 209 -2.4114 2.00000 210 -2.3953 2.00000 211 -2.3240 2.00000 212 -2.2801 2.00000 213 -2.2774 2.00000 214 -2.2542 2.00000 215 -2.2057 2.00000 216 -2.2047 2.00000 217 -2.1442 2.00000 218 -1.9901 2.00000 219 -1.9814 2.00000 220 -1.9501 2.00000 221 -1.9126 2.00000 222 -1.8929 2.00000 223 -1.8557 2.00000 224 -1.8162 2.00000 225 -1.7741 2.00000 226 -1.7647 2.00000 227 -1.7612 2.00000 228 -1.7254 2.00000 229 -1.6132 2.00000 230 -1.5984 2.00000 231 -1.5827 2.00000 232 -1.5806 2.00000 233 -1.5304 2.00000 234 -1.5299 2.00000 235 -1.4852 2.00000 236 -1.4476 2.00000 237 -1.3231 2.00000 238 -1.2983 2.00000 239 -1.2973 2.00000 240 -1.2501 2.00000 241 -1.2365 2.00000 242 -1.2199 2.00000 243 -1.2068 2.00000 244 -1.1834 2.00000 245 -1.1785 2.00000 246 -1.1587 2.00000 247 -1.1223 2.00000 248 -1.1035 2.00000 249 -1.1034 2.00000 250 -1.0788 2.00000 251 -1.0682 2.00000 252 -1.0405 2.00000 253 -0.9838 2.00000 254 -0.9826 2.00000 255 -0.9815 2.00000 256 -0.9630 2.00000 257 -0.9587 2.00000 258 -0.9285 2.00000 259 -0.9255 2.00000 260 -0.9108 2.00000 261 -0.8912 2.00000 262 -0.8793 2.00000 263 -0.8611 2.00000 264 -0.8415 2.00000 265 -0.8237 2.00000 266 -0.8231 2.00000 267 -0.8224 2.00000 268 -0.8112 2.00000 269 -0.7824 2.00000 270 -0.7702 2.00000 271 -0.7562 2.00000 272 -0.6913 2.00000 273 -0.6756 2.00000 274 -0.6641 2.00000 275 -0.6073 2.00000 276 -0.5776 2.00000 277 -0.5699 2.00000 278 -0.5464 2.00000 279 -0.3902 2.00000 280 -0.3605 2.00000 281 5.2182 0.00000 282 5.4396 0.00000 283 6.1886 0.00000 284 6.2150 0.00000 285 6.2569 0.00000 286 6.4550 0.00000 287 6.7663 0.00000 288 6.7927 0.00000 289 6.8072 0.00000 290 6.8465 0.00000 291 6.9454 0.00000 292 7.0444 0.00000 293 7.0447 0.00000 294 7.1266 0.00000 295 7.1810 0.00000 296 7.2508 0.00000 297 7.3465 0.00000 298 7.3480 0.00000 299 7.3521 0.00000 300 7.5738 0.00000 301 7.5804 0.00000 302 7.6334 0.00000 303 7.6957 0.00000 304 7.7253 0.00000 305 7.7535 0.00000 306 7.7922 0.00000 307 7.7975 0.00000 308 7.8255 0.00000 309 7.9740 0.00000 310 7.9969 0.00000 311 8.0163 0.00000 312 8.0231 0.00000 313 8.0310 0.00000 314 8.0562 0.00000 315 8.1108 0.00000 316 8.1368 0.00000 317 8.2045 0.00000 318 8.2264 0.00000 319 8.2309 0.00000 320 8.2699 0.00000 321 8.2860 0.00000 322 8.3191 0.00000 323 8.4056 0.00000 324 8.4490 0.00000 325 8.4682 0.00000 326 8.4857 0.00000 327 8.5477 0.00000 328 8.5577 0.00000 329 8.5772 0.00000 330 8.6339 0.00000 331 8.6652 0.00000 332 8.7255 0.00000 333 8.7597 0.00000 334 8.7613 0.00000 335 8.8245 0.00000 336 8.8442 0.00000 337 8.8531 0.00000 338 8.8726 0.00000 339 8.8801 0.00000 340 8.8819 0.00000 341 8.8841 0.00000 342 8.9188 0.00000 343 8.9380 0.00000 344 8.9606 0.00000 345 8.9967 0.00000 346 9.0460 0.00000 347 9.0672 0.00000 348 9.0720 0.00000 349 9.1147 0.00000 350 9.1336 0.00000 351 9.1829 0.00000 352 9.2343 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0873 2.00000 2 -28.0873 2.00000 3 -27.7809 2.00000 4 -27.7809 2.00000 5 -27.5822 2.00000 6 -27.5822 2.00000 7 -27.5749 2.00000 8 -27.5749 2.00000 9 -23.4324 2.00000 10 -23.4241 2.00000 11 -23.3722 2.00000 12 -23.3668 2.00000 13 -23.1883 2.00000 14 -23.1796 2.00000 15 -23.1173 2.00000 16 -23.1124 2.00000 17 -20.0774 2.00000 18 -20.0573 2.00000 19 -19.8985 2.00000 20 -19.8218 2.00000 21 -19.7666 2.00000 22 -19.7650 2.00000 23 -19.7532 2.00000 24 -19.7186 2.00000 25 -19.7159 2.00000 26 -19.7099 2.00000 27 -19.6493 2.00000 28 -19.6468 2.00000 29 -19.6076 2.00000 30 -19.6070 2.00000 31 -19.5759 2.00000 32 -19.5480 2.00000 33 -19.5307 2.00000 34 -19.5304 2.00000 35 -19.5183 2.00000 36 -19.5160 2.00000 37 -19.2847 2.00000 38 -19.2588 2.00000 39 -19.2149 2.00000 40 -19.2035 2.00000 41 -19.1921 2.00000 42 -19.1772 2.00000 43 -19.1709 2.00000 44 -19.1563 2.00000 45 -19.1526 2.00000 46 -19.1394 2.00000 47 -19.0589 2.00000 48 -19.0541 2.00000 49 -19.0496 2.00000 50 -19.0393 2.00000 51 -19.0008 2.00000 52 -18.9808 2.00000 53 -18.9762 2.00000 54 -18.9695 2.00000 55 -18.9470 2.00000 56 -18.9187 2.00000 57 -18.9159 2.00000 58 -18.9111 2.00000 59 -18.8676 2.00000 60 -18.8545 2.00000 61 -18.8081 2.00000 62 -18.7939 2.00000 63 -13.4245 2.00000 64 -13.4244 2.00000 65 -12.9990 2.00000 66 -12.9984 2.00000 67 -12.8727 2.00000 68 -12.8724 2.00000 69 -12.7428 2.00000 70 -12.7427 2.00000 71 -11.6074 2.00000 72 -11.6071 2.00000 73 -11.5868 2.00000 74 -11.5861 2.00000 75 -11.5620 2.00000 76 -11.5618 2.00000 77 -11.3185 2.00000 78 -11.3185 2.00000 79 -11.2834 2.00000 80 -11.2824 2.00000 81 -11.2683 2.00000 82 -11.2675 2.00000 83 -11.1685 2.00000 84 -11.1682 2.00000 85 -11.1277 2.00000 86 -11.1277 2.00000 87 -11.0988 2.00000 88 -11.0987 2.00000 89 -11.0765 2.00000 90 -11.0762 2.00000 91 -11.0739 2.00000 92 -11.0738 2.00000 93 -11.0572 2.00000 94 -11.0571 2.00000 95 -9.4084 2.00000 96 -9.2174 2.00000 97 -9.2058 2.00000 98 -9.1994 2.00000 99 -9.0287 2.00000 100 -8.9731 2.00000 101 -8.9377 2.00000 102 -8.7476 2.00000 103 -8.0378 2.00000 104 -8.0319 2.00000 105 -7.8302 2.00000 106 -7.7288 2.00000 107 -7.7102 2.00000 108 -7.6610 2.00000 109 -7.5874 2.00000 110 -7.5562 2.00000 111 -7.5305 2.00000 112 -7.5102 2.00000 113 -7.4907 2.00000 114 -7.4680 2.00000 115 -7.4443 2.00000 116 -7.4129 2.00000 117 -7.3942 2.00000 118 -7.3665 2.00000 119 -7.3300 2.00000 120 -7.3234 2.00000 121 -7.2427 2.00000 122 -7.2101 2.00000 123 -7.1904 2.00000 124 -7.1604 2.00000 125 -7.0966 2.00000 126 -6.9719 2.00000 127 -6.8983 2.00000 128 -6.8963 2.00000 129 -6.7506 2.00000 130 -6.7339 2.00000 131 -6.7225 2.00000 132 -6.6559 2.00000 133 -6.5568 2.00000 134 -6.5537 2.00000 135 -6.5518 2.00000 136 -6.5153 2.00000 137 -6.3686 2.00000 138 -6.3607 2.00000 139 -6.3237 2.00000 140 -6.3161 2.00000 141 -6.3034 2.00000 142 -6.1777 2.00000 143 -6.1749 2.00000 144 -6.1679 2.00000 145 -5.9866 2.00000 146 -5.9652 2.00000 147 -5.7493 2.00000 148 -5.7290 2.00000 149 -5.3162 2.00000 150 -5.2898 2.00000 151 -5.0881 2.00000 152 -5.0829 2.00000 153 -5.0347 2.00000 154 -5.0197 2.00000 155 -4.9237 2.00000 156 -4.9182 2.00000 157 -4.7633 2.00000 158 -4.7326 2.00000 159 -4.5996 2.00000 160 -4.5937 2.00000 161 -4.4929 2.00000 162 -4.4921 2.00000 163 -4.4360 2.00000 164 -4.4213 2.00000 165 -4.3471 2.00000 166 -4.3223 2.00000 167 -4.2341 2.00000 168 -4.2003 2.00000 169 -3.7880 2.00000 170 -3.7785 2.00000 171 -3.7102 2.00000 172 -3.6152 2.00000 173 -3.5841 2.00000 174 -3.5719 2.00000 175 -3.4951 2.00000 176 -3.4633 2.00000 177 -3.4205 2.00000 178 -3.4195 2.00000 179 -3.3844 2.00000 180 -3.3779 2.00000 181 -3.3465 2.00000 182 -3.2718 2.00000 183 -3.2331 2.00000 184 -3.2299 2.00000 185 -3.1927 2.00000 186 -3.1899 2.00000 187 -3.1718 2.00000 188 -3.1651 2.00000 189 -3.1369 2.00000 190 -3.0924 2.00000 191 -3.0852 2.00000 192 -3.0629 2.00000 193 -2.9809 2.00000 194 -2.9569 2.00000 195 -2.9446 2.00000 196 -2.8997 2.00000 197 -2.8787 2.00000 198 -2.8480 2.00000 199 -2.8444 2.00000 200 -2.8388 2.00000 201 -2.7564 2.00000 202 -2.7481 2.00000 203 -2.6729 2.00000 204 -2.6633 2.00000 205 -2.6377 2.00000 206 -2.6189 2.00000 207 -2.5986 2.00000 208 -2.5806 2.00000 209 -2.4032 2.00000 210 -2.3777 2.00000 211 -2.3199 2.00000 212 -2.2998 2.00000 213 -2.2806 2.00000 214 -2.2254 2.00000 215 -2.2220 2.00000 216 -2.2017 2.00000 217 -2.1398 2.00000 218 -2.0069 2.00000 219 -1.9926 2.00000 220 -1.9392 2.00000 221 -1.9231 2.00000 222 -1.9025 2.00000 223 -1.8348 2.00000 224 -1.8177 2.00000 225 -1.7835 2.00000 226 -1.7776 2.00000 227 -1.7573 2.00000 228 -1.7433 2.00000 229 -1.6047 2.00000 230 -1.5931 2.00000 231 -1.5850 2.00000 232 -1.5764 2.00000 233 -1.5492 2.00000 234 -1.5118 2.00000 235 -1.4592 2.00000 236 -1.4434 2.00000 237 -1.3258 2.00000 238 -1.2963 2.00000 239 -1.2754 2.00000 240 -1.2715 2.00000 241 -1.2554 2.00000 242 -1.2188 2.00000 243 -1.2058 2.00000 244 -1.1963 2.00000 245 -1.1699 2.00000 246 -1.1650 2.00000 247 -1.1408 2.00000 248 -1.1154 2.00000 249 -1.0998 2.00000 250 -1.0529 2.00000 251 -1.0494 2.00000 252 -1.0456 2.00000 253 -1.0147 2.00000 254 -0.9984 2.00000 255 -0.9793 2.00000 256 -0.9786 2.00000 257 -0.9597 2.00000 258 -0.9027 2.00000 259 -0.8942 2.00000 260 -0.8846 2.00000 261 -0.8644 2.00000 262 -0.8602 2.00000 263 -0.8487 2.00000 264 -0.8416 2.00000 265 -0.8316 2.00000 266 -0.8292 2.00000 267 -0.8244 2.00000 268 -0.8189 2.00000 269 -0.7990 2.00000 270 -0.7977 2.00000 271 -0.7421 2.00000 272 -0.7165 2.00000 273 -0.6821 2.00000 274 -0.6638 2.00000 275 -0.6326 2.00000 276 -0.5710 2.00000 277 -0.5611 2.00000 278 -0.5213 2.00000 279 -0.3884 2.00000 280 -0.3794 2.00000 281 5.3816 0.00000 282 5.7108 0.00000 283 5.7784 0.00000 284 5.8225 0.00000 285 6.3759 0.00000 286 6.4674 0.00000 287 6.6207 0.00000 288 6.7459 0.00000 289 6.8658 0.00000 290 6.9003 0.00000 291 7.0666 0.00000 292 7.0715 0.00000 293 7.1384 0.00000 294 7.1769 0.00000 295 7.2109 0.00000 296 7.2967 0.00000 297 7.3576 0.00000 298 7.4252 0.00000 299 7.4875 0.00000 300 7.5142 0.00000 301 7.5583 0.00000 302 7.6255 0.00000 303 7.6277 0.00000 304 7.7498 0.00000 305 7.7949 0.00000 306 7.8040 0.00000 307 7.8833 0.00000 308 7.8873 0.00000 309 7.9157 0.00000 310 7.9442 0.00000 311 7.9450 0.00000 312 8.0248 0.00000 313 8.0351 0.00000 314 8.0681 0.00000 315 8.1277 0.00000 316 8.1391 0.00000 317 8.1597 0.00000 318 8.1713 0.00000 319 8.1850 0.00000 320 8.2554 0.00000 321 8.3625 0.00000 322 8.3984 0.00000 323 8.4114 0.00000 324 8.4460 0.00000 325 8.4464 0.00000 326 8.4712 0.00000 327 8.4738 0.00000 328 8.5363 0.00000 329 8.5563 0.00000 330 8.5930 0.00000 331 8.6169 0.00000 332 8.6489 0.00000 333 8.6496 0.00000 334 8.7358 0.00000 335 8.7671 0.00000 336 8.7779 0.00000 337 8.8144 0.00000 338 8.8195 0.00000 339 8.8432 0.00000 340 8.8804 0.00000 341 8.9278 0.00000 342 8.9573 0.00000 343 9.0124 0.00000 344 9.0231 0.00000 345 9.0709 0.00000 346 9.0959 0.00000 347 9.1237 0.00000 348 9.1344 0.00000 349 9.1369 0.00000 350 9.1798 0.00000 351 9.2295 0.00000 352 9.2565 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0873 2.00000 2 -28.0873 2.00000 3 -27.7809 2.00000 4 -27.7809 2.00000 5 -27.5823 2.00000 6 -27.5822 2.00000 7 -27.5750 2.00000 8 -27.5749 2.00000 9 -23.4315 2.00000 10 -23.4249 2.00000 11 -23.3731 2.00000 12 -23.3659 2.00000 13 -23.1888 2.00000 14 -23.1790 2.00000 15 -23.1168 2.00000 16 -23.1129 2.00000 17 -20.0776 2.00000 18 -20.0573 2.00000 19 -19.8980 2.00000 20 -19.8207 2.00000 21 -19.7665 2.00000 22 -19.7596 2.00000 23 -19.7590 2.00000 24 -19.7287 2.00000 25 -19.7135 2.00000 26 -19.7015 2.00000 27 -19.6494 2.00000 28 -19.6487 2.00000 29 -19.6089 2.00000 30 -19.6071 2.00000 31 -19.5732 2.00000 32 -19.5504 2.00000 33 -19.5351 2.00000 34 -19.5270 2.00000 35 -19.5175 2.00000 36 -19.5149 2.00000 37 -19.2794 2.00000 38 -19.2624 2.00000 39 -19.2213 2.00000 40 -19.1981 2.00000 41 -19.1946 2.00000 42 -19.1785 2.00000 43 -19.1710 2.00000 44 -19.1568 2.00000 45 -19.1516 2.00000 46 -19.1401 2.00000 47 -19.0579 2.00000 48 -19.0577 2.00000 49 -19.0398 2.00000 50 -19.0251 2.00000 51 -19.0207 2.00000 52 -18.9786 2.00000 53 -18.9757 2.00000 54 -18.9716 2.00000 55 -18.9473 2.00000 56 -18.9185 2.00000 57 -18.9155 2.00000 58 -18.9107 2.00000 59 -18.8662 2.00000 60 -18.8555 2.00000 61 -18.8085 2.00000 62 -18.7937 2.00000 63 -13.4250 2.00000 64 -13.4239 2.00000 65 -12.9987 2.00000 66 -12.9987 2.00000 67 -12.8738 2.00000 68 -12.8711 2.00000 69 -12.7456 2.00000 70 -12.7399 2.00000 71 -11.6073 2.00000 72 -11.6073 2.00000 73 -11.5880 2.00000 74 -11.5849 2.00000 75 -11.5620 2.00000 76 -11.5617 2.00000 77 -11.3188 2.00000 78 -11.3183 2.00000 79 -11.2837 2.00000 80 -11.2819 2.00000 81 -11.2682 2.00000 82 -11.2681 2.00000 83 -11.1729 2.00000 84 -11.1631 2.00000 85 -11.1307 2.00000 86 -11.1258 2.00000 87 -11.1011 2.00000 88 -11.0965 2.00000 89 -11.0776 2.00000 90 -11.0745 2.00000 91 -11.0745 2.00000 92 -11.0737 2.00000 93 -11.0578 2.00000 94 -11.0565 2.00000 95 -9.4101 2.00000 96 -9.2153 2.00000 97 -9.2040 2.00000 98 -9.1868 2.00000 99 -9.0378 2.00000 100 -8.9764 2.00000 101 -8.9460 2.00000 102 -8.7410 2.00000 103 -8.0385 2.00000 104 -8.0320 2.00000 105 -7.8345 2.00000 106 -7.7359 2.00000 107 -7.6988 2.00000 108 -7.6447 2.00000 109 -7.6130 2.00000 110 -7.5512 2.00000 111 -7.5473 2.00000 112 -7.4849 2.00000 113 -7.4748 2.00000 114 -7.4667 2.00000 115 -7.4659 2.00000 116 -7.4294 2.00000 117 -7.3782 2.00000 118 -7.3663 2.00000 119 -7.3159 2.00000 120 -7.2915 2.00000 121 -7.2533 2.00000 122 -7.2439 2.00000 123 -7.1879 2.00000 124 -7.1810 2.00000 125 -7.0876 2.00000 126 -6.9670 2.00000 127 -6.8854 2.00000 128 -6.8729 2.00000 129 -6.7671 2.00000 130 -6.7584 2.00000 131 -6.7251 2.00000 132 -6.6285 2.00000 133 -6.6048 2.00000 134 -6.5932 2.00000 135 -6.5214 2.00000 136 -6.4872 2.00000 137 -6.3664 2.00000 138 -6.3346 2.00000 139 -6.3342 2.00000 140 -6.3163 2.00000 141 -6.3012 2.00000 142 -6.2010 2.00000 143 -6.1770 2.00000 144 -6.1499 2.00000 145 -6.0004 2.00000 146 -5.9485 2.00000 147 -5.7419 2.00000 148 -5.7414 2.00000 149 -5.3339 2.00000 150 -5.2411 2.00000 151 -5.1131 2.00000 152 -5.0655 2.00000 153 -5.0633 2.00000 154 -5.0010 2.00000 155 -4.9512 2.00000 156 -4.9114 2.00000 157 -4.7908 2.00000 158 -4.6801 2.00000 159 -4.6386 2.00000 160 -4.5684 2.00000 161 -4.4945 2.00000 162 -4.4753 2.00000 163 -4.4701 2.00000 164 -4.4120 2.00000 165 -4.3404 2.00000 166 -4.3304 2.00000 167 -4.2349 2.00000 168 -4.2058 2.00000 169 -3.7840 2.00000 170 -3.7781 2.00000 171 -3.7272 2.00000 172 -3.6335 2.00000 173 -3.5651 2.00000 174 -3.5460 2.00000 175 -3.4908 2.00000 176 -3.4447 2.00000 177 -3.4280 2.00000 178 -3.3985 2.00000 179 -3.3959 2.00000 180 -3.3865 2.00000 181 -3.3113 2.00000 182 -3.3077 2.00000 183 -3.2722 2.00000 184 -3.2143 2.00000 185 -3.2079 2.00000 186 -3.1777 2.00000 187 -3.1479 2.00000 188 -3.1403 2.00000 189 -3.1107 2.00000 190 -3.1077 2.00000 191 -3.0956 2.00000 192 -3.0665 2.00000 193 -2.9978 2.00000 194 -2.9798 2.00000 195 -2.9580 2.00000 196 -2.8989 2.00000 197 -2.8905 2.00000 198 -2.8606 2.00000 199 -2.8217 2.00000 200 -2.8202 2.00000 201 -2.7457 2.00000 202 -2.7320 2.00000 203 -2.6780 2.00000 204 -2.6709 2.00000 205 -2.6427 2.00000 206 -2.6029 2.00000 207 -2.5957 2.00000 208 -2.5762 2.00000 209 -2.4394 2.00000 210 -2.3595 2.00000 211 -2.3233 2.00000 212 -2.3018 2.00000 213 -2.2756 2.00000 214 -2.2321 2.00000 215 -2.2086 2.00000 216 -2.2051 2.00000 217 -2.1398 2.00000 218 -2.0039 2.00000 219 -1.9901 2.00000 220 -1.9535 2.00000 221 -1.9263 2.00000 222 -1.9088 2.00000 223 -1.8348 2.00000 224 -1.8099 2.00000 225 -1.7990 2.00000 226 -1.7693 2.00000 227 -1.7647 2.00000 228 -1.7519 2.00000 229 -1.5911 2.00000 230 -1.5878 2.00000 231 -1.5854 2.00000 232 -1.5819 2.00000 233 -1.5486 2.00000 234 -1.5144 2.00000 235 -1.4641 2.00000 236 -1.4203 2.00000 237 -1.3142 2.00000 238 -1.2973 2.00000 239 -1.2867 2.00000 240 -1.2781 2.00000 241 -1.2583 2.00000 242 -1.2404 2.00000 243 -1.2328 2.00000 244 -1.1942 2.00000 245 -1.1795 2.00000 246 -1.1727 2.00000 247 -1.1303 2.00000 248 -1.0947 2.00000 249 -1.0940 2.00000 250 -1.0866 2.00000 251 -1.0366 2.00000 252 -1.0261 2.00000 253 -1.0069 2.00000 254 -0.9873 2.00000 255 -0.9684 2.00000 256 -0.9409 2.00000 257 -0.9296 2.00000 258 -0.9162 2.00000 259 -0.9103 2.00000 260 -0.8952 2.00000 261 -0.8921 2.00000 262 -0.8705 2.00000 263 -0.8703 2.00000 264 -0.8437 2.00000 265 -0.8243 2.00000 266 -0.8234 2.00000 267 -0.8210 2.00000 268 -0.8099 2.00000 269 -0.7881 2.00000 270 -0.7833 2.00000 271 -0.7555 2.00000 272 -0.7015 2.00000 273 -0.6899 2.00000 274 -0.6689 2.00000 275 -0.6464 2.00000 276 -0.5857 2.00000 277 -0.5522 2.00000 278 -0.5226 2.00000 279 -0.3835 2.00000 280 -0.3748 2.00000 281 5.4801 0.00000 282 5.6886 0.00000 283 5.9304 0.00000 284 5.9953 0.00000 285 6.0115 0.00000 286 6.1841 0.00000 287 6.4942 0.00000 288 6.6655 0.00000 289 6.9244 0.00000 290 6.9454 0.00000 291 7.1248 0.00000 292 7.1269 0.00000 293 7.1551 0.00000 294 7.3234 0.00000 295 7.3547 0.00000 296 7.3594 0.00000 297 7.3670 0.00000 298 7.4289 0.00000 299 7.4359 0.00000 300 7.5470 0.00000 301 7.5493 0.00000 302 7.7213 0.00000 303 7.7472 0.00000 304 7.7553 0.00000 305 7.7743 0.00000 306 7.7872 0.00000 307 7.8109 0.00000 308 7.8577 0.00000 309 7.8918 0.00000 310 7.9519 0.00000 311 8.0118 0.00000 312 8.0396 0.00000 313 8.0692 0.00000 314 8.0796 0.00000 315 8.0847 0.00000 316 8.1045 0.00000 317 8.1837 0.00000 318 8.1921 0.00000 319 8.2198 0.00000 320 8.2414 0.00000 321 8.2684 0.00000 322 8.3059 0.00000 323 8.3134 0.00000 324 8.3413 0.00000 325 8.4465 0.00000 326 8.4893 0.00000 327 8.5198 0.00000 328 8.5526 0.00000 329 8.5595 0.00000 330 8.5743 0.00000 331 8.6121 0.00000 332 8.6679 0.00000 333 8.6692 0.00000 334 8.6988 0.00000 335 8.7418 0.00000 336 8.7874 0.00000 337 8.7905 0.00000 338 8.8151 0.00000 339 8.8782 0.00000 340 8.8936 0.00000 341 8.9131 0.00000 342 8.9158 0.00000 343 8.9538 0.00000 344 9.0436 0.00000 345 9.0557 0.00000 346 9.0576 0.00000 347 9.1756 0.00000 348 9.1803 0.00000 349 9.1851 0.00000 350 9.2471 0.00000 351 9.2481 0.00000 352 9.2513 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.129 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.129 -2.146 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.751 0.000 -0.000 -16.505 0.000 -0.000 -0.000 -0.001 0.000 -16.755 0.001 0.000 -16.508 0.001 -0.002 -0.002 -0.000 0.001 -16.755 -0.000 0.001 -16.508 -0.000 -0.000 -16.505 0.000 -0.000 -16.255 0.000 -0.000 -0.000 -0.001 0.000 -16.508 0.001 0.000 -16.258 0.001 -0.002 -0.002 -0.000 0.001 -16.508 -0.000 0.001 -16.258 -0.000 -0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.009 -0.040 0.000 0.009 0.041 0.000 0.000 0.001 -0.001 0.001 -0.006 0.217 0.000 0.072 0.046 0.000 -0.065 -0.024 0.000 0.000 -0.001 -0.001 -0.002 0.000 0.000 3.449 0.000 0.000 -1.409 0.000 0.000 0.038 0.002 0.000 0.000 0.000 -0.009 0.072 0.000 3.164 -0.013 0.000 -1.171 0.021 0.000 0.000 0.034 -0.007 -0.003 -0.040 0.046 0.000 -0.013 3.234 0.000 0.021 -1.233 0.000 0.000 -0.020 -0.011 -0.003 0.000 0.000 -1.409 0.000 0.000 1.381 0.000 0.000 -0.029 -0.002 0.000 0.000 0.000 0.009 -0.065 0.000 -1.171 0.021 0.000 1.186 -0.030 0.000 0.000 -0.028 0.010 0.003 0.041 -0.024 0.000 0.021 -1.233 0.000 -0.030 1.241 0.000 0.000 0.015 0.010 0.006 0.000 0.000 0.038 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.034 -0.020 0.000 -0.028 0.015 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.007 -0.011 0.000 0.010 0.010 0.000 0.000 0.001 0.002 0.000 0.001 -0.002 0.000 -0.003 -0.003 0.000 0.003 0.006 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2987651 Edisp (eV): -12.63305 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.79862 1156.79862 1156.79862 Ewald -5441.74287 -8176.74822 -7383.60064 0.00000 -0.00000 374.37336 Hartree 5797.06630 3980.33266 4287.37276 -0.00001 -0.00001 303.78263 E(xc) -2509.71163 -2514.42202 -2511.19484 0.00016 0.00002 1.02420 Local -8641.52003 -4286.81476 -5206.92491 0.00166 0.00000 -678.34569 n-local -688.34351 -696.54083 -689.45322 -0.01387 -0.00012 -2.49990 augment 157.45469 169.70351 157.12852 -0.00002 0.00024 1.13114 Kinetic 10184.05141 10383.44429 10202.65862 0.06332 0.00273 -0.32956 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.55916 -14.73395 -14.00321 -0.00000 0.00000 0.31774 ------------------------------------------------------------------------------------- Total 0.49384 1.01930 -1.21830 0.00000 0.00000 -0.54607 in kB 0.53006 1.09407 -1.30767 0.00000 0.00000 -0.58613 external pressure = 0.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.68 direct lattice vectors reciprocal lattice vectors 19.727682807 0.000000000 -0.189533197 0.050736450 -0.062714001 0.004814944 9.863841403 7.972701350 -0.094766598 0.000000000 0.125428002 0.000000000 -0.901473885 0.000000000 9.499089184 0.001012333 0.000000000 0.105369323 length of vectors 19.728593253 12.683387354 9.541768729 0.080810995 0.125428002 0.105374185 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.123E+03 -.713E-05 0.545E+02 0.122E+03 0.156E-10 -.548E+02 0.931E+00 -.136E-19 0.284E+00 -.469E-02 0.556E-06 0.670E-03 0.123E+03 0.713E-05 -.545E+02 -.122E+03 -.141E-10 0.548E+02 -.931E+00 0.136E-19 -.284E+00 0.469E-02 -.556E-06 -.670E-03 -.146E+03 0.856E-05 0.794E+02 0.146E+03 0.702E-11 -.790E+02 0.562E+00 0.169E-20 -.391E+00 0.537E-03 -.137E-06 -.190E-02 0.146E+03 -.856E-05 -.794E+02 -.146E+03 0.849E-11 0.790E+02 -.562E+00 -.169E-20 0.391E+00 -.537E-03 0.137E-06 0.190E-02 -.296E+02 -.736E+02 -.653E+02 0.291E+02 0.731E+02 0.658E+02 0.500E+00 0.456E+00 -.404E+00 -.738E-03 -.318E-02 0.107E-02 0.296E+02 -.736E+02 0.653E+02 -.291E+02 0.731E+02 -.658E+02 -.500E+00 0.456E+00 0.404E+00 0.738E-03 -.318E-02 -.107E-02 0.296E+02 0.736E+02 0.653E+02 -.291E+02 -.731E+02 -.658E+02 -.500E+00 -.456E+00 0.404E+00 0.738E-03 0.318E-02 -.107E-02 -.296E+02 0.736E+02 -.653E+02 0.291E+02 -.731E+02 0.658E+02 0.500E+00 -.456E+00 -.404E+00 -.738E-03 0.318E-02 0.107E-02 -.788E-12 -.446E-13 -.218E-11 -.436E-11 0.170E-13 -.341E-11 -.428E-25 0.000E+00 0.000E+00 -.457E-12 -.234E-12 -.804E-12 0.681E-13 0.292E-13 0.904E-14 0.732E-12 0.271E-12 0.794E-13 0.727E-26 0.000E+00 0.000E+00 0.190E-13 0.572E-12 -.157E-12 -.388E-13 -.378E-13 -.104E-13 0.331E-12 0.766E-12 -.480E-12 -.137E-25 0.000E+00 0.000E+00 0.520E-12 0.462E-12 -.210E-12 -.478E-12 -.433E-12 0.185E-11 0.417E-12 -.735E-12 0.137E-12 0.226E-25 0.000E+00 0.000E+00 0.841E-12 0.427E-12 -.350E-12 0.307E+01 -.210E+01 0.208E+01 -.302E+01 0.234E+01 -.240E+01 -.612E-01 -.247E+00 0.370E+00 0.285E-03 0.205E-02 0.151E-03 -.307E+01 -.210E+01 -.208E+01 0.302E+01 0.234E+01 0.240E+01 0.612E-01 -.247E+00 -.370E+00 -.285E-03 0.205E-02 -.151E-03 -.307E+01 0.210E+01 -.208E+01 0.302E+01 -.234E+01 0.240E+01 0.612E-01 0.247E+00 -.370E+00 -.285E-03 -.205E-02 -.151E-03 0.307E+01 0.210E+01 0.208E+01 -.302E+01 -.234E+01 -.240E+01 -.612E-01 0.247E+00 0.370E+00 0.285E-03 -.205E-02 0.151E-03 -.494E+02 0.156E+00 -.875E+01 0.484E+02 -.225E+01 0.888E+01 0.107E+01 0.216E+01 -.168E+00 -.426E-02 0.296E-03 -.872E-03 0.494E+02 0.156E+00 0.875E+01 -.484E+02 -.225E+01 -.888E+01 -.107E+01 0.216E+01 0.168E+00 0.426E-02 0.296E-03 0.872E-03 0.494E+02 -.156E+00 0.875E+01 -.484E+02 0.225E+01 -.888E+01 -.107E+01 -.216E+01 0.168E+00 0.426E-02 -.296E-03 0.872E-03 -.494E+02 -.156E+00 -.875E+01 0.484E+02 0.225E+01 0.888E+01 0.107E+01 -.216E+01 -.168E+00 -.426E-02 -.296E-03 -.872E-03 0.556E+02 -.118E+02 0.309E+01 -.583E+02 0.133E+02 -.300E+01 0.260E+01 -.140E+01 -.475E-01 0.138E-02 0.738E-02 0.318E-03 -.556E+02 -.118E+02 -.309E+01 0.583E+02 0.133E+02 0.300E+01 -.260E+01 -.140E+01 0.475E-01 -.138E-02 0.738E-02 -.318E-03 -.556E+02 0.118E+02 -.309E+01 0.583E+02 -.133E+02 0.300E+01 -.260E+01 0.140E+01 0.475E-01 -.138E-02 -.738E-02 -.318E-03 0.556E+02 0.118E+02 0.309E+01 -.583E+02 -.133E+02 -.300E+01 0.260E+01 0.140E+01 -.475E-01 0.138E-02 -.738E-02 0.318E-03 -.149E+02 0.346E-05 -.526E+02 0.146E+02 0.208E-11 0.528E+02 0.391E+00 0.000E+00 -.216E+00 -.956E-03 -.301E-06 -.680E-02 0.149E+02 -.346E-05 0.526E+02 -.146E+02 0.164E-11 -.528E+02 -.391E+00 0.000E+00 0.216E+00 0.956E-03 0.301E-06 0.680E-02 0.189E+02 0.761E-05 0.473E+02 -.192E+02 0.598E-11 -.478E+02 0.332E+00 0.000E+00 0.618E+00 0.238E-02 -.214E-06 0.197E-02 -.189E+02 -.761E-05 -.473E+02 0.192E+02 -.554E-11 0.478E+02 -.332E+00 0.000E+00 -.618E+00 -.238E-02 0.214E-06 -.197E-02 0.238E+02 -.808E+02 0.332E+02 -.241E+02 0.810E+02 -.336E+02 0.354E+00 -.845E-01 0.406E+00 -.293E-02 -.114E-02 0.870E-03 -.238E+02 -.808E+02 -.332E+02 0.241E+02 0.810E+02 0.336E+02 -.354E+00 -.845E-01 -.406E+00 0.293E-02 -.114E-02 -.870E-03 -.238E+02 0.808E+02 -.332E+02 0.241E+02 -.810E+02 0.336E+02 -.354E+00 0.845E-01 -.406E+00 0.293E-02 0.114E-02 -.870E-03 0.238E+02 0.808E+02 0.332E+02 -.241E+02 -.810E+02 -.336E+02 0.354E+00 0.845E-01 0.406E+00 -.293E-02 0.114E-02 0.870E-03 0.188E+02 -.227E+03 0.106E+03 -.286E+02 0.263E+03 -.126E+03 0.973E+01 -.353E+02 0.205E+02 -.154E-02 0.707E-02 -.151E-03 -.188E+02 -.227E+03 -.106E+03 0.286E+02 0.263E+03 0.126E+03 -.973E+01 -.353E+02 -.205E+02 0.154E-02 0.707E-02 0.151E-03 -.188E+02 0.227E+03 -.106E+03 0.286E+02 -.263E+03 0.126E+03 -.973E+01 0.353E+02 -.205E+02 0.154E-02 -.707E-02 0.151E-03 0.188E+02 0.227E+03 0.106E+03 -.286E+02 -.263E+03 -.126E+03 0.973E+01 0.353E+02 0.205E+02 -.154E-02 -.707E-02 -.151E-03 0.107E+02 0.219E+03 0.107E+03 -.194E+02 -.256E+03 -.129E+03 0.877E+01 0.372E+02 0.222E+02 0.167E-02 0.631E-02 0.128E-02 -.107E+02 0.219E+03 -.107E+03 0.194E+02 -.256E+03 0.129E+03 -.877E+01 0.372E+02 -.222E+02 -.167E-02 0.631E-02 -.128E-02 -.107E+02 -.219E+03 -.107E+03 0.194E+02 0.256E+03 0.129E+03 -.877E+01 -.372E+02 -.222E+02 -.167E-02 -.631E-02 -.128E-02 0.107E+02 -.219E+03 0.107E+03 -.194E+02 0.256E+03 -.129E+03 0.877E+01 -.372E+02 0.222E+02 0.167E-02 -.631E-02 0.128E-02 0.387E+02 0.117E+02 -.234E+03 -.528E+02 -.132E+02 0.275E+03 0.141E+02 0.155E+01 -.411E+02 -.328E-02 0.221E-02 -.332E-02 -.387E+02 0.117E+02 0.234E+03 0.528E+02 -.132E+02 -.275E+03 -.141E+02 0.155E+01 0.411E+02 0.328E-02 0.221E-02 0.332E-02 -.387E+02 -.117E+02 0.234E+03 0.528E+02 0.132E+02 -.275E+03 -.141E+02 -.155E+01 0.411E+02 0.328E-02 -.221E-02 0.332E-02 0.387E+02 -.117E+02 -.234E+03 -.528E+02 0.132E+02 0.275E+03 0.141E+02 -.155E+01 -.411E+02 -.328E-02 -.221E-02 -.332E-02 -.779E+01 -.201E+03 0.102E+03 -.278E+00 0.235E+03 -.119E+03 0.803E+01 -.342E+02 0.167E+02 -.182E-02 -.175E-02 -.669E-03 0.779E+01 -.201E+03 -.102E+03 0.278E+00 0.235E+03 0.119E+03 -.803E+01 -.342E+02 -.167E+02 0.182E-02 -.175E-02 0.669E-03 0.779E+01 0.201E+03 -.102E+03 0.278E+00 -.235E+03 0.119E+03 -.803E+01 0.342E+02 -.167E+02 0.182E-02 0.175E-02 0.669E-03 -.779E+01 0.201E+03 0.102E+03 -.278E+00 -.235E+03 -.119E+03 0.803E+01 0.342E+02 0.167E+02 -.182E-02 0.175E-02 -.669E-03 0.107E+01 0.184E+03 0.112E+03 -.108E+02 -.216E+03 -.129E+03 0.983E+01 0.320E+02 0.172E+02 -.324E-02 0.515E-02 -.854E-02 -.107E+01 0.184E+03 -.112E+03 0.108E+02 -.216E+03 0.129E+03 -.983E+01 0.320E+02 -.172E+02 0.324E-02 0.515E-02 0.854E-02 -.107E+01 -.184E+03 -.112E+03 0.108E+02 0.216E+03 0.129E+03 -.983E+01 -.320E+02 -.172E+02 0.324E-02 -.515E-02 0.854E-02 0.107E+01 -.184E+03 0.112E+03 -.108E+02 0.216E+03 -.129E+03 0.983E+01 -.320E+02 0.172E+02 -.324E-02 -.515E-02 -.854E-02 0.212E+02 -.265E+02 -.214E+03 -.337E+02 0.284E+02 0.252E+03 0.125E+02 -.192E+01 -.388E+02 -.592E-02 0.107E-01 0.564E-03 -.212E+02 -.265E+02 0.214E+03 0.337E+02 0.284E+02 -.252E+03 -.125E+02 -.192E+01 0.388E+02 0.592E-02 0.107E-01 -.565E-03 -.212E+02 0.265E+02 0.214E+03 0.337E+02 -.284E+02 -.252E+03 -.125E+02 0.192E+01 0.388E+02 0.592E-02 -.107E-01 -.564E-03 0.212E+02 0.265E+02 -.214E+03 -.337E+02 -.284E+02 0.252E+03 0.125E+02 0.192E+01 -.388E+02 -.592E-02 -.107E-01 0.565E-03 -.241E+03 -.516E+02 -.155E+02 0.281E+03 0.589E+02 0.200E+02 -.402E+02 -.736E+01 -.456E+01 -.891E-02 -.254E-02 0.173E-02 0.241E+03 -.516E+02 0.155E+02 -.281E+03 0.589E+02 -.200E+02 0.402E+02 -.736E+01 0.456E+01 0.891E-02 -.254E-02 -.173E-02 0.241E+03 0.516E+02 0.155E+02 -.281E+03 -.589E+02 -.200E+02 0.402E+02 0.736E+01 0.456E+01 0.891E-02 0.254E-02 -.173E-02 -.241E+03 0.516E+02 -.155E+02 0.281E+03 -.589E+02 0.200E+02 -.402E+02 0.736E+01 -.456E+01 -.891E-02 0.254E-02 0.173E-02 -.281E+03 0.144E+02 0.362E+01 0.328E+03 -.162E+02 -.260E+01 -.473E+02 0.173E+01 -.106E+01 0.167E-02 0.381E-02 -.251E-02 0.281E+03 0.144E+02 -.362E+01 -.328E+03 -.162E+02 0.260E+01 0.473E+02 0.173E+01 0.106E+01 -.167E-02 0.381E-02 0.251E-02 0.281E+03 -.144E+02 -.362E+01 -.328E+03 0.162E+02 0.260E+01 0.473E+02 -.173E+01 0.106E+01 -.167E-02 -.381E-02 0.251E-02 -.281E+03 -.144E+02 0.362E+01 0.328E+03 0.162E+02 -.260E+01 -.473E+02 -.173E+01 -.106E+01 0.167E-02 -.381E-02 -.251E-02 0.168E+01 -.109E-04 -.113E+03 -.258E+02 0.808E-11 0.860E+02 0.241E+02 -.271E-19 0.265E+02 0.647E-02 -.315E-06 -.135E-01 -.168E+01 0.109E-04 0.113E+03 0.258E+02 -.680E-11 -.860E+02 -.241E+02 0.271E-19 -.265E+02 -.647E-02 0.315E-06 0.135E-01 -.352E+01 0.497E-05 -.110E+03 0.192E+01 -.903E-12 0.776E+02 0.158E+01 0.000E+00 0.328E+02 -.491E-02 0.930E-07 -.357E-02 0.352E+01 -.497E-05 0.110E+03 -.192E+01 0.529E-12 -.776E+02 -.158E+01 0.000E+00 -.328E+02 0.491E-02 -.930E-07 0.357E-02 0.262E+02 0.512E+02 -.790E+01 -.317E+02 -.182E+02 -.639E+00 0.555E+01 -.330E+02 0.857E+01 0.683E-03 -.180E-02 -.370E-02 -.262E+02 0.512E+02 0.790E+01 0.317E+02 -.182E+02 0.639E+00 -.555E+01 -.330E+02 -.857E+01 -.684E-03 -.180E-02 0.370E-02 -.262E+02 -.512E+02 0.790E+01 0.317E+02 0.182E+02 0.639E+00 -.555E+01 0.330E+02 -.857E+01 -.683E-03 0.180E-02 0.370E-02 0.262E+02 -.512E+02 -.790E+01 -.317E+02 0.182E+02 -.639E+00 0.555E+01 0.330E+02 0.857E+01 0.684E-03 0.180E-02 -.370E-02 0.223E+02 -.113E+03 0.153E+03 -.591E+02 0.108E+03 -.168E+03 0.369E+02 0.481E+01 0.151E+02 0.610E-03 0.331E-02 -.577E-02 -.223E+02 -.113E+03 -.153E+03 0.591E+02 0.108E+03 0.168E+03 -.369E+02 0.481E+01 -.151E+02 -.610E-03 0.331E-02 0.577E-02 -.223E+02 0.113E+03 -.153E+03 0.591E+02 -.108E+03 0.168E+03 -.369E+02 -.481E+01 -.151E+02 -.610E-03 -.331E-02 0.577E-02 0.223E+02 0.113E+03 0.153E+03 -.591E+02 -.108E+03 -.168E+03 0.369E+02 -.481E+01 0.151E+02 0.610E-03 -.331E-02 -.577E-02 -.865E+00 0.729E+02 0.107E+03 -.286E+02 -.491E+02 -.119E+03 0.296E+02 -.238E+02 0.121E+02 -.316E-02 0.115E-01 0.238E-04 0.865E+00 0.729E+02 -.107E+03 0.286E+02 -.491E+02 0.119E+03 -.296E+02 -.238E+02 -.121E+02 0.316E-02 0.115E-01 -.234E-04 0.865E+00 -.729E+02 -.107E+03 0.286E+02 0.491E+02 0.119E+03 -.296E+02 0.238E+02 -.121E+02 0.316E-02 -.115E-01 -.238E-04 -.865E+00 -.729E+02 0.107E+03 -.286E+02 0.491E+02 -.119E+03 0.296E+02 0.238E+02 0.121E+02 -.316E-02 -.115E-01 0.234E-04 -.243E+02 0.254E+02 -.263E+02 0.459E+02 -.298E+01 0.386E+02 -.217E+02 -.225E+02 -.123E+02 0.574E-03 0.435E-02 -.429E-02 0.243E+02 0.254E+02 0.263E+02 -.459E+02 -.298E+01 -.386E+02 0.217E+02 -.225E+02 0.123E+02 -.574E-03 0.435E-02 0.429E-02 0.243E+02 -.254E+02 0.263E+02 -.459E+02 0.298E+01 -.386E+02 0.217E+02 0.225E+02 0.123E+02 -.574E-03 -.435E-02 0.429E-02 -.243E+02 -.254E+02 -.263E+02 0.459E+02 0.298E+01 0.386E+02 -.217E+02 0.225E+02 -.123E+02 0.574E-03 -.435E-02 -.429E-02 0.438E+02 -.109E-04 -.508E+02 -.722E+02 -.350E-11 0.275E+02 0.283E+02 0.000E+00 0.233E+02 -.841E-02 0.183E-06 0.486E-02 -.438E+02 0.109E-04 0.508E+02 0.722E+02 0.592E-11 -.275E+02 -.283E+02 0.000E+00 -.233E+02 0.841E-02 -.183E-06 -.486E-02 -.746E+02 -.710E-05 -.127E+02 0.822E+02 0.137E-11 0.121E+02 -.769E+01 0.000E+00 0.849E+00 0.432E-03 -.502E-07 -.961E-03 0.746E+02 0.710E-05 0.127E+02 -.822E+02 -.881E-12 -.121E+02 0.769E+01 0.000E+00 -.849E+00 -.432E-03 0.502E-07 0.961E-03 0.686E+01 -.489E-06 -.970E+02 -.806E+01 0.124E-11 0.105E+03 0.120E+01 0.000E+00 -.821E+01 0.167E-03 -.296E-07 0.392E-03 -.686E+01 0.489E-06 0.970E+02 0.806E+01 -.113E-11 -.105E+03 -.120E+01 0.000E+00 0.821E+01 -.167E-03 0.296E-07 -.392E-03 -.517E+02 0.331E-05 -.421E+02 0.583E+02 -.839E-12 0.453E+02 -.662E+01 -.847E-21 -.317E+01 -.119E-02 0.515E-07 -.226E-03 0.517E+02 -.331E-05 0.421E+02 -.583E+02 0.944E-12 -.453E+02 0.662E+01 0.847E-21 0.317E+01 0.119E-02 -.515E-07 0.226E-03 0.525E+02 0.151E-05 -.859E+02 -.581E+02 -.757E-12 0.923E+02 0.570E+01 0.000E+00 -.624E+01 -.222E-03 -.191E-07 0.115E-03 -.525E+02 -.151E-05 0.859E+02 0.581E+02 0.450E-12 -.923E+02 -.570E+01 0.000E+00 0.624E+01 0.222E-03 0.191E-07 -.115E-03 -.354E+02 0.279E+02 -.482E+02 0.398E+02 -.299E+02 0.533E+02 -.437E+01 0.195E+01 -.508E+01 0.513E-03 0.750E-04 0.264E-03 0.354E+02 0.279E+02 0.482E+02 -.398E+02 -.299E+02 -.533E+02 0.437E+01 0.195E+01 0.508E+01 -.513E-03 0.750E-04 -.264E-03 0.354E+02 -.279E+02 0.482E+02 -.398E+02 0.299E+02 -.533E+02 0.437E+01 -.195E+01 0.508E+01 -.513E-03 -.750E-04 -.264E-03 -.354E+02 -.279E+02 -.482E+02 0.398E+02 0.299E+02 0.533E+02 -.437E+01 -.195E+01 -.508E+01 0.513E-03 -.750E-04 0.264E-03 0.399E+02 0.653E+02 0.200E+02 -.441E+02 -.714E+02 -.223E+02 0.412E+01 0.616E+01 0.220E+01 0.618E-03 0.126E-02 0.339E-03 -.399E+02 0.653E+02 -.200E+02 0.441E+02 -.714E+02 0.223E+02 -.412E+01 0.616E+01 -.220E+01 -.618E-03 0.126E-02 -.338E-03 -.399E+02 -.653E+02 -.200E+02 0.441E+02 0.714E+02 0.223E+02 -.412E+01 -.616E+01 -.220E+01 -.618E-03 -.126E-02 -.339E-03 0.399E+02 -.653E+02 0.200E+02 -.441E+02 0.714E+02 -.223E+02 0.412E+01 -.616E+01 0.220E+01 0.618E-03 -.126E-02 0.338E-03 -.604E+02 -.177E+02 0.516E+02 0.672E+02 0.172E+02 -.557E+02 -.677E+01 0.615E+00 0.416E+01 -.101E-02 0.333E-03 -.281E-04 0.604E+02 -.177E+02 -.516E+02 -.672E+02 0.172E+02 0.557E+02 0.677E+01 0.615E+00 -.416E+01 0.101E-02 0.333E-03 0.281E-04 0.604E+02 0.177E+02 -.516E+02 -.672E+02 -.172E+02 0.557E+02 0.677E+01 -.615E+00 -.416E+01 0.101E-02 -.333E-03 0.281E-04 -.604E+02 0.177E+02 0.516E+02 0.672E+02 -.172E+02 -.557E+02 -.677E+01 -.615E+00 0.416E+01 -.101E-02 -.333E-03 -.281E-04 -.246E+02 -.448E+02 -.226E+02 0.265E+02 0.482E+02 0.294E+02 -.191E+01 -.339E+01 -.677E+01 -.266E-03 0.101E-03 -.197E-03 0.246E+02 -.448E+02 0.226E+02 -.265E+02 0.482E+02 -.294E+02 0.191E+01 -.339E+01 0.677E+01 0.266E-03 0.101E-03 0.197E-03 0.246E+02 0.448E+02 0.226E+02 -.265E+02 -.482E+02 -.294E+02 0.191E+01 0.339E+01 0.677E+01 0.266E-03 -.101E-03 0.197E-03 -.246E+02 0.448E+02 -.226E+02 0.265E+02 -.482E+02 0.294E+02 -.191E+01 0.339E+01 -.677E+01 -.266E-03 -.101E-03 -.197E-03 -.625E+02 0.337E+02 0.505E+02 0.691E+02 -.357E+02 -.553E+02 -.652E+01 0.201E+01 0.469E+01 -.162E-03 0.182E-02 0.244E-03 0.625E+02 0.337E+02 -.505E+02 -.691E+02 -.357E+02 0.553E+02 0.652E+01 0.201E+01 -.469E+01 0.162E-03 0.182E-02 -.244E-03 0.625E+02 -.337E+02 -.505E+02 -.691E+02 0.357E+02 0.553E+02 0.652E+01 -.201E+01 -.469E+01 0.162E-03 -.182E-02 -.244E-03 -.625E+02 -.337E+02 0.505E+02 0.691E+02 0.357E+02 -.553E+02 -.652E+01 -.201E+01 0.469E+01 -.162E-03 -.182E-02 0.244E-03 -.800E+01 0.539E+02 -.293E+02 0.802E+01 -.589E+02 0.360E+02 0.702E-01 0.496E+01 -.658E+01 0.286E-03 0.199E-02 0.160E-03 0.800E+01 0.539E+02 0.293E+02 -.802E+01 -.589E+02 -.360E+02 -.702E-01 0.496E+01 0.658E+01 -.286E-03 0.199E-02 -.160E-03 0.800E+01 -.539E+02 0.293E+02 -.802E+01 0.589E+02 -.360E+02 -.702E-01 -.496E+01 0.658E+01 -.286E-03 -.199E-02 -.160E-03 -.800E+01 -.539E+02 -.293E+02 0.802E+01 0.589E+02 0.360E+02 0.702E-01 -.496E+01 -.658E+01 0.286E-03 -.199E-02 0.160E-03 -.563E+01 0.790E+02 -.160E+01 0.645E+01 -.867E+02 0.849E+00 -.841E+00 0.763E+01 0.740E+00 0.348E-03 0.114E-02 -.164E-03 0.563E+01 0.790E+02 0.160E+01 -.645E+01 -.867E+02 -.849E+00 0.841E+00 0.763E+01 -.740E+00 -.348E-03 0.114E-02 0.164E-03 0.563E+01 -.790E+02 0.160E+01 -.645E+01 0.867E+02 -.849E+00 0.841E+00 -.763E+01 -.740E+00 -.348E-03 -.114E-02 0.164E-03 -.563E+01 -.790E+02 -.160E+01 0.645E+01 0.867E+02 0.849E+00 -.841E+00 -.763E+01 0.740E+00 0.348E-03 -.114E-02 -.164E-03 0.463E+02 -.107E+02 0.193E+02 -.533E+02 0.124E+02 -.229E+02 0.694E+01 -.168E+01 0.356E+01 -.596E-03 0.108E-02 -.283E-03 -.463E+02 -.107E+02 -.193E+02 0.533E+02 0.124E+02 0.229E+02 -.694E+01 -.168E+01 -.356E+01 0.596E-03 0.108E-02 0.283E-03 -.463E+02 0.107E+02 -.193E+02 0.533E+02 -.124E+02 0.229E+02 -.694E+01 0.168E+01 -.356E+01 0.596E-03 -.108E-02 0.283E-03 0.463E+02 0.107E+02 0.193E+02 -.533E+02 -.124E+02 -.229E+02 0.694E+01 0.168E+01 0.356E+01 -.596E-03 -.108E-02 -.283E-03 -.582E+02 -.628E-05 0.136E+02 0.653E+02 0.150E-12 -.160E+02 -.714E+01 0.000E+00 0.227E+01 -.130E-02 0.472E-07 0.504E-03 0.582E+02 0.628E-05 -.136E+02 -.653E+02 0.327E-12 0.160E+02 0.714E+01 0.000E+00 -.227E+01 0.130E-02 -.472E-07 -.504E-03 0.143E+02 -.159E-05 -.791E+02 -.148E+02 -.540E-12 0.873E+02 0.403E+00 -.424E-21 -.812E+01 -.122E-02 0.288E-07 0.128E-03 -.143E+02 0.159E-05 0.791E+02 0.148E+02 0.181E-11 -.873E+02 -.403E+00 0.424E-21 0.812E+01 0.122E-02 -.288E-07 -.128E-03 ----------------------------------------------------------------------------------------------- -.128E-09 -.128E-09 0.522E-09 0.670E-12 0.500E-12 0.199E-12 -.261E-14 0.144E-13 -.711E-14 0.349E-11 0.114E-10 -.308E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38721 0.00000 3.89984 -0.034236 0.000000 0.026114 5.43900 0.00000 5.40971 0.034236 0.000000 -0.026114 2.87080 0.00000 8.65878 0.035503 0.000000 0.004167 15.95541 0.00000 0.65078 -0.035503 0.000000 -0.004167 22.81772 4.91784 7.79746 0.024197 0.004018 -0.025291 15.73617 4.91784 1.32256 -0.024197 0.004018 0.025291 5.87233 3.05487 1.41733 -0.024197 -0.004018 0.025291 12.95388 3.05487 7.89223 0.024197 -0.004018 -0.025291 9.41310 0.00000 4.65478 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.48118 3.98635 4.70216 -0.000000 0.000000 0.000000 14.34503 3.98635 4.60739 -0.000000 0.000000 0.000000 19.52069 3.99636 2.18248 -0.014367 -0.013076 0.056128 19.03320 3.99636 6.93754 0.014367 -0.013076 -0.056128 9.16936 3.97634 7.03231 0.014367 0.013076 -0.056128 9.65685 3.97634 2.27725 -0.014367 0.013076 0.056128 21.18365 5.26146 4.71296 0.032101 0.052258 -0.023395 17.37025 5.26146 4.40706 -0.032101 0.052258 0.023395 7.50640 2.71125 4.50183 -0.032101 -0.052258 0.023395 11.31980 2.71125 4.80773 0.032101 -0.052258 -0.023395 16.92361 2.71274 9.20772 -0.073391 0.066183 0.039204 21.63028 2.71274 -0.08769 0.073391 0.066183 -0.039204 11.76644 5.25996 0.00707 0.073391 -0.066183 -0.039204 7.05977 5.25996 9.30248 -0.073391 -0.066183 0.039204 3.86844 0.00000 2.42438 0.054344 0.000000 0.009561 14.95777 0.00000 6.88518 -0.054344 0.000000 -0.009561 2.11919 0.00000 5.51912 -0.008541 0.000000 0.046178 16.70702 0.00000 3.79044 0.008541 0.000000 -0.046178 23.24903 6.18075 1.09718 -0.004211 0.016412 0.008489 15.30486 6.18075 8.02285 0.004211 0.016412 -0.008489 5.44102 1.79195 8.11761 0.004211 -0.016412 -0.008489 13.38519 1.79195 1.19194 -0.004211 -0.016412 0.008489 20.27618 3.82484 8.53791 -0.096333 0.039969 -0.042770 18.27771 3.82484 0.58211 0.096333 0.039969 0.042770 8.41387 4.14786 0.67688 0.096333 -0.039969 0.042770 10.41234 4.14786 8.63268 -0.096333 -0.039969 -0.042770 20.78693 4.14818 3.83002 0.052422 0.059274 -0.039134 17.76696 4.14818 5.29001 -0.052422 0.059274 0.039134 7.90312 3.82453 5.38477 -0.052422 -0.059274 0.039134 10.92309 3.82453 3.92478 0.052422 -0.059274 -0.039134 20.59963 5.07770 6.05598 -0.029427 0.021934 -0.007529 17.95427 5.07770 3.06404 0.029427 0.021934 0.007529 8.09042 2.89500 3.15881 0.029427 -0.021934 0.007529 10.73578 2.89500 6.15075 -0.029427 -0.021934 -0.007529 20.74347 6.56881 4.10880 -0.091324 -0.037066 0.013024 17.81043 6.56881 5.01122 0.091324 -0.037066 -0.013024 7.94658 1.40389 5.10598 0.091324 0.037066 -0.013024 10.87963 1.40389 4.20357 -0.091324 0.037066 0.013024 20.20674 1.41312 8.85554 0.000902 -0.019064 -0.036881 18.34715 1.41312 0.26448 -0.000902 -0.019064 0.036881 8.48331 6.55958 0.35925 -0.000902 0.019064 0.036881 10.34290 6.55958 8.95031 0.000902 0.019064 -0.036881 21.09460 2.92021 1.28889 -0.012989 0.036926 0.041829 17.45929 2.92021 7.83113 0.012989 0.036926 -0.041829 7.59545 5.05249 7.92590 0.012989 -0.036926 -0.041829 11.23076 5.05249 1.38366 -0.012989 -0.036926 0.041829 22.66939 5.35665 4.82917 0.019040 -0.111054 -0.012172 15.88450 5.35665 4.29085 -0.019040 -0.111054 0.012172 6.02066 2.61605 4.38562 -0.019040 0.111054 0.012172 12.80555 2.61605 4.92394 0.019040 0.111054 -0.012172 3.37020 2.65579 0.11865 0.080876 -0.050343 -0.001930 15.45601 2.65579 9.19091 -0.080876 -0.050343 0.001930 25.31985 5.31691 9.09614 -0.080876 0.050343 0.001930 13.23404 5.31691 0.02388 0.080876 0.050343 -0.001930 0.78130 0.00000 2.01093 0.104863 0.000000 -0.088774 18.04491 0.00000 7.29862 -0.104863 0.000000 0.088774 9.95713 0.00000 6.59733 -0.030334 0.000000 -0.046445 8.86908 0.00000 2.71222 0.030334 0.000000 0.046445 3.55777 2.71943 6.06348 0.017309 0.018786 -0.002001 15.26843 2.71943 3.24608 -0.017309 0.018786 0.002001 25.13228 5.25328 3.15131 -0.017309 -0.018786 0.002001 13.42162 5.25328 5.96871 0.017309 -0.018786 -0.002001 20.25191 5.80210 1.50098 -0.019650 0.001079 -0.097804 18.30198 5.80210 7.61904 0.019650 0.001079 0.097804 8.43814 2.17060 7.71381 0.019650 -0.001079 0.097804 10.38807 2.17060 1.59575 -0.019650 -0.001079 -0.097804 19.52435 2.15139 6.10611 0.069763 0.007850 0.039048 19.02954 2.15139 3.01392 -0.069763 0.007850 -0.039048 9.16570 5.82131 3.10868 -0.069763 -0.007850 -0.039048 9.66051 5.82131 6.20087 0.069763 -0.007850 0.039048 3.58827 2.97998 3.16008 -0.009852 -0.033492 0.006618 15.23794 2.97998 6.14947 0.009852 -0.033492 -0.006618 25.10178 4.99273 6.05471 0.009852 0.033492 -0.006618 13.45211 4.99273 3.06532 -0.009852 0.033492 0.006618 12.18138 0.00000 7.97367 -0.018132 0.000000 -0.016601 6.64483 0.00000 1.33589 0.018132 0.000000 0.016601 1.76809 0.00000 1.91657 -0.067893 0.000000 0.162222 17.05812 0.00000 7.39299 0.067893 0.000000 -0.162222 0.64555 0.00000 2.97895 -0.009586 0.000000 -0.086637 18.18065 0.00000 6.33061 0.009586 0.000000 0.086637 10.85195 0.00000 7.04336 -0.066991 0.000000 0.030054 7.97426 0.00000 2.26620 0.066991 0.000000 -0.030054 9.30747 0.00000 7.31866 0.092303 0.000000 0.126407 9.51873 0.00000 1.99089 -0.092303 0.000000 -0.126407 4.18258 2.41192 6.79090 0.007895 -0.002420 0.035444 14.64363 2.41192 2.51865 -0.007895 -0.002420 -0.035444 24.50747 5.56078 2.42389 -0.007895 0.002420 -0.035444 14.04642 5.56078 6.69614 0.007895 0.002420 0.035444 3.04529 1.91784 5.79203 -0.054203 0.018040 -0.032500 15.78092 1.91784 3.51752 0.054203 0.018040 0.032500 25.64476 6.05487 3.42276 0.054203 -0.018040 0.032500 12.90913 6.05487 5.69727 -0.054203 -0.018040 -0.032500 21.10111 5.72795 1.00605 0.033932 0.015773 0.018751 17.45278 5.72795 8.11398 -0.033932 0.015773 -0.018751 7.58894 2.24475 8.20874 -0.033932 -0.015773 -0.018751 11.23727 2.24475 1.10081 0.033932 -0.015773 0.018751 20.51487 6.22685 2.35513 -0.014978 0.038395 0.001708 18.03902 6.22685 6.76489 0.014978 0.038395 -0.001708 8.17518 1.74585 6.85966 0.014978 -0.038395 -0.001708 10.65103 1.74585 2.44990 -0.014978 -0.038395 0.001708 20.30591 1.90659 5.57273 -0.002375 0.054552 -0.072172 18.24798 1.90659 3.54729 0.002375 0.054552 0.072172 8.38414 6.06611 3.64206 0.002375 -0.054552 0.072172 10.44207 6.06611 5.66749 -0.002375 -0.054552 -0.072172 19.53872 1.55213 6.88039 0.089321 -0.002032 0.108514 19.01517 1.55213 2.23964 -0.089321 -0.002032 -0.108514 9.15133 6.42057 2.33440 -0.089321 0.002032 -0.108514 9.67488 6.42057 6.97515 0.089321 0.002032 0.108514 3.68812 2.00002 3.06038 0.009974 0.024618 -0.000629 15.13809 2.00002 6.24917 -0.009974 0.024618 0.000629 25.00193 5.97268 6.15441 -0.009974 -0.024618 0.000629 13.55196 5.97268 2.96562 0.009974 -0.024618 -0.000629 22.45576 3.17469 2.52788 -0.019288 0.040049 -0.029002 16.09813 3.17469 6.59215 0.019288 0.040049 0.029002 6.23429 4.79801 6.68691 0.019288 -0.040049 0.029002 12.59192 4.79801 2.62264 -0.019288 -0.040049 -0.029002 13.13466 0.00000 7.69890 0.015528 0.000000 -0.076987 5.69155 0.00000 1.61066 -0.015528 0.000000 0.076987 12.15680 0.00000 8.95443 -0.058071 0.000000 0.023297 6.66941 0.00000 0.35513 0.058071 0.000000 -0.023297 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7487382288 eV energy without entropy= -688.7487382288 energy(sigma->0) = -688.74873823 d Force = 0.1553992E-01[ 0.127E-01, 0.183E-01] d Energy = 0.1525339E-01 0.287E-03 d Force =-0.2577932E+01[-0.252E+01,-0.263E+01] d Ewald =-0.8743736E+00-0.170E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015253 1 .order -0.015325 -0.018188 -0.012462 (g-gl).g = 0.524E-01 g.g = 0.760E-01 gl.gl = 0.868E-01 g(Force) = 0.752E-01 g(Stress)= 0.869E-03 ortho = 0.734E-02 gamma = 0.60433 trial = 0.22605 opt step = 0.90420 (harmonic = 0.71801) maximal distance =0.04378867 next E = -688.766193 (d E = -0.03271) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4754529E-01 (-0.2332546E+01) number of electron 560.0000032 magnetization augmentation part 35.1185889 magnetization free energy = -0.676068139863E+03 energy without entropy= -0.676068139863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.4337568E-01 (-0.5021233E-01) number of electron 560.0000032 magnetization augmentation part 35.1387238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0708 1.0708 free energy = -0.676111515545E+03 energy without entropy= -0.676111515545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2231398E-02 (-0.1416807E-02) number of electron 560.0000032 magnetization augmentation part 35.1448638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 1.0490 1.7648 free energy = -0.676109284147E+03 energy without entropy= -0.676109284147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2246682E-03 (-0.5193777E-03) number of electron 560.0000032 magnetization augmentation part 35.1439102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4757 2.3209 1.0531 1.0531 free energy = -0.676109508815E+03 energy without entropy= -0.676109508815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5984 total energy-change (2. order) :-0.6216297E-04 (-0.8645389E-04) number of electron 560.0000032 magnetization augmentation part 35.1421451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3819 2.4722 1.1191 1.1191 0.8173 free energy = -0.676109570978E+03 energy without entropy= -0.676109570978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.8972347E-05 (-0.1654617E-04) number of electron 560.0000032 magnetization augmentation part 35.1418310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3804 2.4188 1.3707 1.1084 1.0020 1.0020 free energy = -0.676109579951E+03 energy without entropy= -0.676109579951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1026275E-04 (-0.4707453E-05) number of electron 560.0000032 magnetization augmentation part 35.1415286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4396 2.5166 2.0439 1.1077 0.9937 0.9878 0.9878 free energy = -0.676109569688E+03 energy without entropy= -0.676109569688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.2669120E-05 (-0.8866497E-06) number of electron 560.0000032 magnetization augmentation part 35.1415286 magnetization free energy = -0.676109567019E+03 energy without entropy= -0.676109567019E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3725 2 -35.3725 3 -35.0199 4 -35.0199 5 -34.8555 6 -34.8555 7 -34.8555 8 -34.8555 9 -38.8175 10 -39.1034 11 -38.8556 12 -38.8556 13 -38.8774 14 -38.8774 15 -38.8774 16 -38.8774 17 -94.9757 18 -94.9757 19 -94.9757 20 -94.9757 21 -94.7355 22 -94.7355 23 -94.7355 24 -94.7355 25 -93.7118 26 -93.7118 27 -93.4116 28 -93.4116 29 -93.1016 30 -93.1016 31 -93.1016 32 -93.1016 33 -74.3515 34 -74.3515 35 -74.3515 36 -74.3515 37 -74.4466 38 -74.4466 39 -74.4466 40 -74.4466 41 -74.4995 42 -74.4995 43 -74.4995 44 -74.4995 45 -74.6757 46 -74.6757 47 -74.6757 48 -74.6757 49 -74.4422 50 -74.4422 51 -74.4422 52 -74.4422 53 -74.3730 54 -74.3730 55 -74.3730 56 -74.3730 57 -74.5812 58 -74.5812 59 -74.5812 60 -74.5812 61 -74.0753 62 -74.0753 63 -74.0753 64 -74.0753 65 -75.2166 66 -75.2166 67 -74.6547 68 -74.6547 69 -74.9740 70 -74.9740 71 -74.9740 72 -74.9740 73 -74.7595 74 -74.7595 75 -74.7595 76 -74.7595 77 -75.1299 78 -75.1299 79 -75.1299 80 -75.1299 81 -74.9484 82 -74.9484 83 -74.9484 84 -74.9484 85 -74.8103 86 -74.8103 87 -38.7270 88 -38.7270 89 -39.0980 90 -39.0980 91 -37.8121 92 -37.8121 93 -38.7019 94 -38.7019 95 -38.1032 96 -38.1032 97 -38.1032 98 -38.1032 99 -38.4791 100 -38.4791 101 -38.4791 102 -38.4791 103 -38.2392 104 -38.2391 105 -38.2392 106 -38.2391 107 -38.2928 108 -38.2928 109 -38.2928 110 -38.2928 111 -38.7753 112 -38.7753 113 -38.7753 114 -38.7753 115 -38.7544 116 -38.7544 117 -38.7544 118 -38.7544 119 -38.4884 120 -38.4884 121 -38.4884 122 -38.4884 123 -38.2352 124 -38.2352 125 -38.2352 126 -38.2352 127 -38.3313 128 -38.3313 129 -38.4155 130 -38.4155 E-fermi : -0.0729 XC(G=0): -8.6537 alpha+bet : -7.8980 Fermi energy: -0.0728548502 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0944 2.00000 2 -28.0944 2.00000 3 -27.7574 2.00000 4 -27.7573 2.00000 5 -27.5908 2.00000 6 -27.5907 2.00000 7 -27.5833 2.00000 8 -27.5831 2.00000 9 -23.4762 2.00000 10 -23.4662 2.00000 11 -23.4154 2.00000 12 -23.4118 2.00000 13 -23.1868 2.00000 14 -23.1799 2.00000 15 -23.1178 2.00000 16 -23.1122 2.00000 17 -20.0877 2.00000 18 -20.0565 2.00000 19 -19.8792 2.00000 20 -19.8315 2.00000 21 -19.7681 2.00000 22 -19.7651 2.00000 23 -19.7506 2.00000 24 -19.7404 2.00000 25 -19.7099 2.00000 26 -19.6970 2.00000 27 -19.6454 2.00000 28 -19.6434 2.00000 29 -19.5857 2.00000 30 -19.5853 2.00000 31 -19.5745 2.00000 32 -19.5409 2.00000 33 -19.5274 2.00000 34 -19.5221 2.00000 35 -19.5121 2.00000 36 -19.5070 2.00000 37 -19.3074 2.00000 38 -19.2766 2.00000 39 -19.2307 2.00000 40 -19.2262 2.00000 41 -19.1995 2.00000 42 -19.1847 2.00000 43 -19.1822 2.00000 44 -19.1718 2.00000 45 -19.1677 2.00000 46 -19.1635 2.00000 47 -19.0971 2.00000 48 -19.0800 2.00000 49 -19.0731 2.00000 50 -19.0366 2.00000 51 -19.0172 2.00000 52 -18.9883 2.00000 53 -18.9832 2.00000 54 -18.9811 2.00000 55 -18.9244 2.00000 56 -18.9104 2.00000 57 -18.9101 2.00000 58 -18.9090 2.00000 59 -18.8984 2.00000 60 -18.8538 2.00000 61 -18.8229 2.00000 62 -18.7807 2.00000 63 -13.3864 2.00000 64 -13.3845 2.00000 65 -12.9843 2.00000 66 -12.9834 2.00000 67 -12.8636 2.00000 68 -12.8608 2.00000 69 -12.7352 2.00000 70 -12.7313 2.00000 71 -11.6123 2.00000 72 -11.6122 2.00000 73 -11.5949 2.00000 74 -11.5931 2.00000 75 -11.5648 2.00000 76 -11.5647 2.00000 77 -11.2940 2.00000 78 -11.2935 2.00000 79 -11.2622 2.00000 80 -11.2577 2.00000 81 -11.2491 2.00000 82 -11.2475 2.00000 83 -11.1800 2.00000 84 -11.1719 2.00000 85 -11.1398 2.00000 86 -11.1334 2.00000 87 -11.1093 2.00000 88 -11.1058 2.00000 89 -11.0865 2.00000 90 -11.0822 2.00000 91 -11.0822 2.00000 92 -11.0798 2.00000 93 -11.0656 2.00000 94 -11.0649 2.00000 95 -9.4588 2.00000 96 -9.2806 2.00000 97 -9.2619 2.00000 98 -9.1407 2.00000 99 -9.0717 2.00000 100 -8.8630 2.00000 101 -8.8534 2.00000 102 -8.6865 2.00000 103 -8.0913 2.00000 104 -7.9982 2.00000 105 -7.7352 2.00000 106 -7.7178 2.00000 107 -7.7176 2.00000 108 -7.6794 2.00000 109 -7.5990 2.00000 110 -7.5809 2.00000 111 -7.5200 2.00000 112 -7.4901 2.00000 113 -7.4767 2.00000 114 -7.4374 2.00000 115 -7.4245 2.00000 116 -7.4235 2.00000 117 -7.3858 2.00000 118 -7.3793 2.00000 119 -7.3347 2.00000 120 -7.3181 2.00000 121 -7.3118 2.00000 122 -7.2349 2.00000 123 -7.2211 2.00000 124 -7.0877 2.00000 125 -7.0270 2.00000 126 -7.0133 2.00000 127 -6.9743 2.00000 128 -6.9002 2.00000 129 -6.7979 2.00000 130 -6.7703 2.00000 131 -6.6435 2.00000 132 -6.6278 2.00000 133 -6.6188 2.00000 134 -6.6124 2.00000 135 -6.5773 2.00000 136 -6.5023 2.00000 137 -6.4258 2.00000 138 -6.4110 2.00000 139 -6.3608 2.00000 140 -6.2682 2.00000 141 -6.2627 2.00000 142 -6.2216 2.00000 143 -6.1202 2.00000 144 -6.1093 2.00000 145 -5.9848 2.00000 146 -5.9757 2.00000 147 -5.7743 2.00000 148 -5.7270 2.00000 149 -5.3278 2.00000 150 -5.2889 2.00000 151 -5.1154 2.00000 152 -5.0737 2.00000 153 -5.0280 2.00000 154 -4.9723 2.00000 155 -4.9291 2.00000 156 -4.8400 2.00000 157 -4.8278 2.00000 158 -4.6717 2.00000 159 -4.6371 2.00000 160 -4.5655 2.00000 161 -4.5124 2.00000 162 -4.4491 2.00000 163 -4.3818 2.00000 164 -4.3751 2.00000 165 -4.3527 2.00000 166 -4.3212 2.00000 167 -4.1524 2.00000 168 -4.1471 2.00000 169 -3.7890 2.00000 170 -3.7412 2.00000 171 -3.7119 2.00000 172 -3.6389 2.00000 173 -3.5886 2.00000 174 -3.5681 2.00000 175 -3.5574 2.00000 176 -3.5135 2.00000 177 -3.5018 2.00000 178 -3.4917 2.00000 179 -3.4463 2.00000 180 -3.3941 2.00000 181 -3.3436 2.00000 182 -3.3314 2.00000 183 -3.3075 2.00000 184 -3.2644 2.00000 185 -3.2206 2.00000 186 -3.2129 2.00000 187 -3.1957 2.00000 188 -3.1865 2.00000 189 -3.1427 2.00000 190 -3.1297 2.00000 191 -3.0455 2.00000 192 -3.0237 2.00000 193 -2.9798 2.00000 194 -2.9645 2.00000 195 -2.9383 2.00000 196 -2.8721 2.00000 197 -2.8534 2.00000 198 -2.8492 2.00000 199 -2.8305 2.00000 200 -2.8002 2.00000 201 -2.7848 2.00000 202 -2.6952 2.00000 203 -2.6426 2.00000 204 -2.6235 2.00000 205 -2.6202 2.00000 206 -2.5994 2.00000 207 -2.5501 2.00000 208 -2.5407 2.00000 209 -2.4313 2.00000 210 -2.3961 2.00000 211 -2.3309 2.00000 212 -2.2829 2.00000 213 -2.2784 2.00000 214 -2.2359 2.00000 215 -2.1766 2.00000 216 -2.1690 2.00000 217 -2.1561 2.00000 218 -2.1055 2.00000 219 -1.9828 2.00000 220 -1.9813 2.00000 221 -1.9643 2.00000 222 -1.9236 2.00000 223 -1.9049 2.00000 224 -1.7992 2.00000 225 -1.7747 2.00000 226 -1.7696 2.00000 227 -1.7438 2.00000 228 -1.7102 2.00000 229 -1.6478 2.00000 230 -1.5947 2.00000 231 -1.5807 2.00000 232 -1.5082 2.00000 233 -1.4836 2.00000 234 -1.4692 2.00000 235 -1.4608 2.00000 236 -1.3931 2.00000 237 -1.3142 2.00000 238 -1.3094 2.00000 239 -1.2789 2.00000 240 -1.2430 2.00000 241 -1.2169 2.00000 242 -1.2116 2.00000 243 -1.2110 2.00000 244 -1.2019 2.00000 245 -1.1871 2.00000 246 -1.1243 2.00000 247 -1.1242 2.00000 248 -1.1218 2.00000 249 -1.1207 2.00000 250 -1.0819 2.00000 251 -1.0540 2.00000 252 -1.0205 2.00000 253 -0.9992 2.00000 254 -0.9924 2.00000 255 -0.9731 2.00000 256 -0.9567 2.00000 257 -0.9329 2.00000 258 -0.9138 2.00000 259 -0.9067 2.00000 260 -0.8762 2.00000 261 -0.8685 2.00000 262 -0.8508 2.00000 263 -0.8424 2.00000 264 -0.8392 2.00000 265 -0.8392 2.00000 266 -0.8232 2.00000 267 -0.7839 2.00000 268 -0.7710 2.00000 269 -0.7537 2.00000 270 -0.7329 2.00000 271 -0.7274 2.00000 272 -0.7079 2.00000 273 -0.6744 2.00000 274 -0.6679 2.00000 275 -0.6022 2.00000 276 -0.5825 2.00000 277 -0.5808 2.00000 278 -0.5597 2.00000 279 -0.3791 2.00000 280 -0.3634 2.00000 281 4.6607 0.00000 282 5.8070 0.00000 283 5.9819 0.00000 284 6.4187 0.00000 285 6.4286 0.00000 286 6.5767 0.00000 287 6.6600 0.00000 288 6.6877 0.00000 289 6.8240 0.00000 290 6.8879 0.00000 291 7.0360 0.00000 292 7.1030 0.00000 293 7.1037 0.00000 294 7.1914 0.00000 295 7.2720 0.00000 296 7.3038 0.00000 297 7.3068 0.00000 298 7.4384 0.00000 299 7.4912 0.00000 300 7.6285 0.00000 301 7.6829 0.00000 302 7.6916 0.00000 303 7.7214 0.00000 304 7.7485 0.00000 305 7.8372 0.00000 306 7.8504 0.00000 307 7.8559 0.00000 308 7.8589 0.00000 309 7.9175 0.00000 310 7.9888 0.00000 311 8.0038 0.00000 312 8.0112 0.00000 313 8.1023 0.00000 314 8.1025 0.00000 315 8.1521 0.00000 316 8.1527 0.00000 317 8.1972 0.00000 318 8.2333 0.00000 319 8.2415 0.00000 320 8.2650 0.00000 321 8.2658 0.00000 322 8.3024 0.00000 323 8.3541 0.00000 324 8.3632 0.00000 325 8.4674 0.00000 326 8.4690 0.00000 327 8.5414 0.00000 328 8.5585 0.00000 329 8.5830 0.00000 330 8.6255 0.00000 331 8.6515 0.00000 332 8.6767 0.00000 333 8.7083 0.00000 334 8.7127 0.00000 335 8.7630 0.00000 336 8.7798 0.00000 337 8.7931 0.00000 338 8.8272 0.00000 339 8.8529 0.00000 340 8.8646 0.00000 341 8.8788 0.00000 342 8.9072 0.00000 343 8.9301 0.00000 344 9.0221 0.00000 345 9.0291 0.00000 346 9.0614 0.00000 347 9.0625 0.00000 348 9.0722 0.00000 349 9.1288 0.00000 350 9.1884 0.00000 351 9.2153 0.00000 352 9.2574 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0944 2.00000 2 -28.0944 2.00000 3 -27.7574 2.00000 4 -27.7573 2.00000 5 -27.5907 2.00000 6 -27.5907 2.00000 7 -27.5832 2.00000 8 -27.5832 2.00000 9 -23.4754 2.00000 10 -23.4671 2.00000 11 -23.4163 2.00000 12 -23.4110 2.00000 13 -23.1873 2.00000 14 -23.1793 2.00000 15 -23.1172 2.00000 16 -23.1128 2.00000 17 -20.0877 2.00000 18 -20.0565 2.00000 19 -19.8794 2.00000 20 -19.8328 2.00000 21 -19.7679 2.00000 22 -19.7592 2.00000 23 -19.7541 2.00000 24 -19.7339 2.00000 25 -19.7138 2.00000 26 -19.7007 2.00000 27 -19.6476 2.00000 28 -19.6446 2.00000 29 -19.5864 2.00000 30 -19.5858 2.00000 31 -19.5675 2.00000 32 -19.5436 2.00000 33 -19.5316 2.00000 34 -19.5168 2.00000 35 -19.5129 2.00000 36 -19.5069 2.00000 37 -19.3046 2.00000 38 -19.2785 2.00000 39 -19.2337 2.00000 40 -19.2239 2.00000 41 -19.2016 2.00000 42 -19.1883 2.00000 43 -19.1833 2.00000 44 -19.1709 2.00000 45 -19.1684 2.00000 46 -19.1604 2.00000 47 -19.0928 2.00000 48 -19.0785 2.00000 49 -19.0702 2.00000 50 -19.0432 2.00000 51 -19.0160 2.00000 52 -18.9894 2.00000 53 -18.9828 2.00000 54 -18.9815 2.00000 55 -18.9244 2.00000 56 -18.9107 2.00000 57 -18.9093 2.00000 58 -18.9086 2.00000 59 -18.8987 2.00000 60 -18.8538 2.00000 61 -18.8228 2.00000 62 -18.7810 2.00000 63 -13.3855 2.00000 64 -13.3854 2.00000 65 -12.9843 2.00000 66 -12.9834 2.00000 67 -12.8625 2.00000 68 -12.8620 2.00000 69 -12.7333 2.00000 70 -12.7329 2.00000 71 -11.6125 2.00000 72 -11.6122 2.00000 73 -11.5943 2.00000 74 -11.5936 2.00000 75 -11.5648 2.00000 76 -11.5647 2.00000 77 -11.2938 2.00000 78 -11.2937 2.00000 79 -11.2610 2.00000 80 -11.2601 2.00000 81 -11.2484 2.00000 82 -11.2477 2.00000 83 -11.1762 2.00000 84 -11.1760 2.00000 85 -11.1365 2.00000 86 -11.1364 2.00000 87 -11.1075 2.00000 88 -11.1074 2.00000 89 -11.0852 2.00000 90 -11.0848 2.00000 91 -11.0806 2.00000 92 -11.0804 2.00000 93 -11.0653 2.00000 94 -11.0653 2.00000 95 -9.4399 2.00000 96 -9.3358 2.00000 97 -9.2415 2.00000 98 -9.1193 2.00000 99 -9.0451 2.00000 100 -8.9314 2.00000 101 -8.8108 2.00000 102 -8.6957 2.00000 103 -8.0887 2.00000 104 -7.9988 2.00000 105 -7.7743 2.00000 106 -7.7128 2.00000 107 -7.6837 2.00000 108 -7.6736 2.00000 109 -7.5952 2.00000 110 -7.5931 2.00000 111 -7.4977 2.00000 112 -7.4918 2.00000 113 -7.4642 2.00000 114 -7.4500 2.00000 115 -7.4210 2.00000 116 -7.4191 2.00000 117 -7.3932 2.00000 118 -7.3692 2.00000 119 -7.3415 2.00000 120 -7.3335 2.00000 121 -7.2835 2.00000 122 -7.2485 2.00000 123 -7.1877 2.00000 124 -7.0999 2.00000 125 -7.0908 2.00000 126 -7.0135 2.00000 127 -6.9751 2.00000 128 -6.9433 2.00000 129 -6.7402 2.00000 130 -6.7238 2.00000 131 -6.7085 2.00000 132 -6.6334 2.00000 133 -6.6131 2.00000 134 -6.5828 2.00000 135 -6.5433 2.00000 136 -6.5026 2.00000 137 -6.4580 2.00000 138 -6.4279 2.00000 139 -6.3441 2.00000 140 -6.2876 2.00000 141 -6.2502 2.00000 142 -6.2239 2.00000 143 -6.1145 2.00000 144 -6.1115 2.00000 145 -5.9926 2.00000 146 -5.9659 2.00000 147 -5.7642 2.00000 148 -5.7372 2.00000 149 -5.3140 2.00000 150 -5.2987 2.00000 151 -5.1337 2.00000 152 -5.0656 2.00000 153 -5.0363 2.00000 154 -4.9761 2.00000 155 -4.8873 2.00000 156 -4.8733 2.00000 157 -4.7638 2.00000 158 -4.7315 2.00000 159 -4.6279 2.00000 160 -4.5815 2.00000 161 -4.4604 2.00000 162 -4.4483 2.00000 163 -4.4045 2.00000 164 -4.3854 2.00000 165 -4.3418 2.00000 166 -4.3384 2.00000 167 -4.1622 2.00000 168 -4.1415 2.00000 169 -3.8046 2.00000 170 -3.7517 2.00000 171 -3.6871 2.00000 172 -3.6212 2.00000 173 -3.5948 2.00000 174 -3.5751 2.00000 175 -3.5618 2.00000 176 -3.5494 2.00000 177 -3.4940 2.00000 178 -3.4836 2.00000 179 -3.4328 2.00000 180 -3.4210 2.00000 181 -3.3410 2.00000 182 -3.3402 2.00000 183 -3.2742 2.00000 184 -3.2679 2.00000 185 -3.2192 2.00000 186 -3.2034 2.00000 187 -3.2007 2.00000 188 -3.1716 2.00000 189 -3.1391 2.00000 190 -3.1374 2.00000 191 -3.0567 2.00000 192 -2.9953 2.00000 193 -2.9769 2.00000 194 -2.9409 2.00000 195 -2.9375 2.00000 196 -2.9189 2.00000 197 -2.8909 2.00000 198 -2.8685 2.00000 199 -2.8237 2.00000 200 -2.7863 2.00000 201 -2.7335 2.00000 202 -2.7121 2.00000 203 -2.6365 2.00000 204 -2.6199 2.00000 205 -2.6081 2.00000 206 -2.5992 2.00000 207 -2.5546 2.00000 208 -2.5394 2.00000 209 -2.4356 2.00000 210 -2.3963 2.00000 211 -2.3175 2.00000 212 -2.3096 2.00000 213 -2.2472 2.00000 214 -2.2344 2.00000 215 -2.1731 2.00000 216 -2.1701 2.00000 217 -2.1592 2.00000 218 -2.0823 2.00000 219 -2.0777 2.00000 220 -2.0109 2.00000 221 -1.9197 2.00000 222 -1.9058 2.00000 223 -1.8545 2.00000 224 -1.8283 2.00000 225 -1.7820 2.00000 226 -1.7768 2.00000 227 -1.7351 2.00000 228 -1.7237 2.00000 229 -1.6373 2.00000 230 -1.5915 2.00000 231 -1.5870 2.00000 232 -1.4920 2.00000 233 -1.4862 2.00000 234 -1.4811 2.00000 235 -1.4221 2.00000 236 -1.4207 2.00000 237 -1.3195 2.00000 238 -1.2701 2.00000 239 -1.2674 2.00000 240 -1.2558 2.00000 241 -1.2482 2.00000 242 -1.2162 2.00000 243 -1.2073 2.00000 244 -1.2021 2.00000 245 -1.1648 2.00000 246 -1.1520 2.00000 247 -1.1441 2.00000 248 -1.1186 2.00000 249 -1.1064 2.00000 250 -1.0901 2.00000 251 -1.0327 2.00000 252 -1.0324 2.00000 253 -1.0080 2.00000 254 -0.9983 2.00000 255 -0.9733 2.00000 256 -0.9691 2.00000 257 -0.9377 2.00000 258 -0.9076 2.00000 259 -0.8984 2.00000 260 -0.8841 2.00000 261 -0.8750 2.00000 262 -0.8385 2.00000 263 -0.8334 2.00000 264 -0.8216 2.00000 265 -0.8190 2.00000 266 -0.7882 2.00000 267 -0.7873 2.00000 268 -0.7851 2.00000 269 -0.7797 2.00000 270 -0.7545 2.00000 271 -0.7193 2.00000 272 -0.7164 2.00000 273 -0.6916 2.00000 274 -0.6726 2.00000 275 -0.6171 2.00000 276 -0.5801 2.00000 277 -0.5743 2.00000 278 -0.5252 2.00000 279 -0.3859 2.00000 280 -0.3758 2.00000 281 5.0160 0.00000 282 5.1861 0.00000 283 6.0997 0.00000 284 6.2302 0.00000 285 6.5831 0.00000 286 6.5984 0.00000 287 6.6521 0.00000 288 6.6861 0.00000 289 6.8616 0.00000 290 6.9286 0.00000 291 7.1172 0.00000 292 7.1297 0.00000 293 7.2394 0.00000 294 7.2528 0.00000 295 7.2945 0.00000 296 7.3235 0.00000 297 7.3690 0.00000 298 7.4928 0.00000 299 7.5078 0.00000 300 7.5512 0.00000 301 7.6588 0.00000 302 7.6864 0.00000 303 7.7046 0.00000 304 7.7508 0.00000 305 7.7843 0.00000 306 7.7907 0.00000 307 7.8672 0.00000 308 7.9003 0.00000 309 7.9008 0.00000 310 7.9314 0.00000 311 7.9602 0.00000 312 8.0277 0.00000 313 8.0442 0.00000 314 8.1020 0.00000 315 8.1044 0.00000 316 8.1489 0.00000 317 8.1694 0.00000 318 8.1843 0.00000 319 8.2429 0.00000 320 8.2790 0.00000 321 8.2943 0.00000 322 8.3222 0.00000 323 8.3984 0.00000 324 8.4099 0.00000 325 8.4413 0.00000 326 8.4732 0.00000 327 8.5016 0.00000 328 8.5142 0.00000 329 8.5386 0.00000 330 8.5725 0.00000 331 8.6073 0.00000 332 8.6515 0.00000 333 8.6636 0.00000 334 8.7015 0.00000 335 8.7365 0.00000 336 8.7610 0.00000 337 8.7726 0.00000 338 8.8095 0.00000 339 8.8892 0.00000 340 8.8914 0.00000 341 8.9540 0.00000 342 8.9576 0.00000 343 8.9805 0.00000 344 9.0043 0.00000 345 9.0184 0.00000 346 9.0256 0.00000 347 9.0959 0.00000 348 9.1706 0.00000 349 9.1755 0.00000 350 9.1949 0.00000 351 9.2057 0.00000 352 9.2375 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0944 2.00000 2 -28.0944 2.00000 3 -27.7574 2.00000 4 -27.7573 2.00000 5 -27.5908 2.00000 6 -27.5907 2.00000 7 -27.5833 2.00000 8 -27.5831 2.00000 9 -23.4745 2.00000 10 -23.4679 2.00000 11 -23.4173 2.00000 12 -23.4101 2.00000 13 -23.1879 2.00000 14 -23.1788 2.00000 15 -23.1166 2.00000 16 -23.1135 2.00000 17 -20.0878 2.00000 18 -20.0566 2.00000 19 -19.8790 2.00000 20 -19.8319 2.00000 21 -19.7683 2.00000 22 -19.7557 2.00000 23 -19.7539 2.00000 24 -19.7380 2.00000 25 -19.7191 2.00000 26 -19.6945 2.00000 27 -19.6498 2.00000 28 -19.6465 2.00000 29 -19.5873 2.00000 30 -19.5860 2.00000 31 -19.5614 2.00000 32 -19.5451 2.00000 33 -19.5356 2.00000 34 -19.5156 2.00000 35 -19.5116 2.00000 36 -19.5071 2.00000 37 -19.3009 2.00000 38 -19.2804 2.00000 39 -19.2376 2.00000 40 -19.2214 2.00000 41 -19.2058 2.00000 42 -19.1911 2.00000 43 -19.1798 2.00000 44 -19.1737 2.00000 45 -19.1687 2.00000 46 -19.1576 2.00000 47 -19.0821 2.00000 48 -19.0820 2.00000 49 -19.0657 2.00000 50 -19.0525 2.00000 51 -19.0166 2.00000 52 -18.9891 2.00000 53 -18.9834 2.00000 54 -18.9805 2.00000 55 -18.9245 2.00000 56 -18.9110 2.00000 57 -18.9086 2.00000 58 -18.9082 2.00000 59 -18.8991 2.00000 60 -18.8539 2.00000 61 -18.8227 2.00000 62 -18.7811 2.00000 63 -13.3862 2.00000 64 -13.3847 2.00000 65 -12.9851 2.00000 66 -12.9826 2.00000 67 -12.8632 2.00000 68 -12.8611 2.00000 69 -12.7355 2.00000 70 -12.7308 2.00000 71 -11.6128 2.00000 72 -11.6120 2.00000 73 -11.5941 2.00000 74 -11.5938 2.00000 75 -11.5649 2.00000 76 -11.5646 2.00000 77 -11.2940 2.00000 78 -11.2935 2.00000 79 -11.2614 2.00000 80 -11.2591 2.00000 81 -11.2485 2.00000 82 -11.2485 2.00000 83 -11.1805 2.00000 84 -11.1711 2.00000 85 -11.1391 2.00000 86 -11.1348 2.00000 87 -11.1096 2.00000 88 -11.1054 2.00000 89 -11.0869 2.00000 90 -11.0817 2.00000 91 -11.0817 2.00000 92 -11.0805 2.00000 93 -11.0655 2.00000 94 -11.0651 2.00000 95 -9.4620 2.00000 96 -9.2701 2.00000 97 -9.2476 2.00000 98 -9.1130 2.00000 99 -9.0937 2.00000 100 -8.9018 2.00000 101 -8.8900 2.00000 102 -8.6333 2.00000 103 -8.0884 2.00000 104 -8.0032 2.00000 105 -7.7529 2.00000 106 -7.7354 2.00000 107 -7.7055 2.00000 108 -7.6674 2.00000 109 -7.6278 2.00000 110 -7.5558 2.00000 111 -7.4967 2.00000 112 -7.4758 2.00000 113 -7.4662 2.00000 114 -7.4512 2.00000 115 -7.4313 2.00000 116 -7.4185 2.00000 117 -7.3872 2.00000 118 -7.3430 2.00000 119 -7.3303 2.00000 120 -7.3092 2.00000 121 -7.2923 2.00000 122 -7.2866 2.00000 123 -7.2336 2.00000 124 -7.1127 2.00000 125 -7.0521 2.00000 126 -6.9923 2.00000 127 -6.9879 2.00000 128 -6.9026 2.00000 129 -6.8139 2.00000 130 -6.7845 2.00000 131 -6.6255 2.00000 132 -6.6178 2.00000 133 -6.6103 2.00000 134 -6.5714 2.00000 135 -6.5478 2.00000 136 -6.5131 2.00000 137 -6.4632 2.00000 138 -6.4384 2.00000 139 -6.3523 2.00000 140 -6.2790 2.00000 141 -6.2483 2.00000 142 -6.2171 2.00000 143 -6.1231 2.00000 144 -6.1068 2.00000 145 -6.0026 2.00000 146 -5.9528 2.00000 147 -5.7546 2.00000 148 -5.7484 2.00000 149 -5.3411 2.00000 150 -5.2527 2.00000 151 -5.1532 2.00000 152 -5.0722 2.00000 153 -5.0219 2.00000 154 -4.9821 2.00000 155 -4.9164 2.00000 156 -4.8467 2.00000 157 -4.7685 2.00000 158 -4.7059 2.00000 159 -4.6256 2.00000 160 -4.5982 2.00000 161 -4.5056 2.00000 162 -4.4079 2.00000 163 -4.3970 2.00000 164 -4.3751 2.00000 165 -4.3520 2.00000 166 -4.3507 2.00000 167 -4.1664 2.00000 168 -4.1389 2.00000 169 -3.8211 2.00000 170 -3.7227 2.00000 171 -3.7138 2.00000 172 -3.6194 2.00000 173 -3.5895 2.00000 174 -3.5892 2.00000 175 -3.5525 2.00000 176 -3.5270 2.00000 177 -3.5122 2.00000 178 -3.4514 2.00000 179 -3.4384 2.00000 180 -3.4295 2.00000 181 -3.3821 2.00000 182 -3.3065 2.00000 183 -3.2902 2.00000 184 -3.2758 2.00000 185 -3.2131 2.00000 186 -3.2059 2.00000 187 -3.1771 2.00000 188 -3.1694 2.00000 189 -3.1621 2.00000 190 -3.1222 2.00000 191 -3.0454 2.00000 192 -3.0229 2.00000 193 -2.9805 2.00000 194 -2.9670 2.00000 195 -2.9026 2.00000 196 -2.9012 2.00000 197 -2.8925 2.00000 198 -2.8701 2.00000 199 -2.7922 2.00000 200 -2.7896 2.00000 201 -2.7419 2.00000 202 -2.6890 2.00000 203 -2.6420 2.00000 204 -2.6284 2.00000 205 -2.6203 2.00000 206 -2.5961 2.00000 207 -2.5779 2.00000 208 -2.5185 2.00000 209 -2.4416 2.00000 210 -2.3989 2.00000 211 -2.3516 2.00000 212 -2.2729 2.00000 213 -2.2425 2.00000 214 -2.2258 2.00000 215 -2.2072 2.00000 216 -2.1652 2.00000 217 -2.1621 2.00000 218 -2.0939 2.00000 219 -1.9926 2.00000 220 -1.9785 2.00000 221 -1.9468 2.00000 222 -1.9238 2.00000 223 -1.9158 2.00000 224 -1.8054 2.00000 225 -1.7867 2.00000 226 -1.7701 2.00000 227 -1.7648 2.00000 228 -1.7141 2.00000 229 -1.6415 2.00000 230 -1.5968 2.00000 231 -1.5747 2.00000 232 -1.4921 2.00000 233 -1.4834 2.00000 234 -1.4814 2.00000 235 -1.4291 2.00000 236 -1.4058 2.00000 237 -1.3069 2.00000 238 -1.2950 2.00000 239 -1.2602 2.00000 240 -1.2557 2.00000 241 -1.2547 2.00000 242 -1.2456 2.00000 243 -1.2052 2.00000 244 -1.1805 2.00000 245 -1.1777 2.00000 246 -1.1627 2.00000 247 -1.1522 2.00000 248 -1.1080 2.00000 249 -1.0776 2.00000 250 -1.0713 2.00000 251 -1.0432 2.00000 252 -1.0179 2.00000 253 -1.0079 2.00000 254 -0.9941 2.00000 255 -0.9882 2.00000 256 -0.9651 2.00000 257 -0.9333 2.00000 258 -0.9153 2.00000 259 -0.8984 2.00000 260 -0.8882 2.00000 261 -0.8792 2.00000 262 -0.8528 2.00000 263 -0.8511 2.00000 264 -0.8320 2.00000 265 -0.8131 2.00000 266 -0.8115 2.00000 267 -0.7843 2.00000 268 -0.7834 2.00000 269 -0.7436 2.00000 270 -0.7302 2.00000 271 -0.7189 2.00000 272 -0.7174 2.00000 273 -0.6893 2.00000 274 -0.6865 2.00000 275 -0.6249 2.00000 276 -0.5905 2.00000 277 -0.5708 2.00000 278 -0.5242 2.00000 279 -0.3805 2.00000 280 -0.3723 2.00000 281 5.2176 0.00000 282 5.3875 0.00000 283 5.4500 0.00000 284 6.0556 0.00000 285 6.5472 0.00000 286 6.6518 0.00000 287 6.8129 0.00000 288 6.8672 0.00000 289 6.9731 0.00000 290 7.0087 0.00000 291 7.0748 0.00000 292 7.1565 0.00000 293 7.2906 0.00000 294 7.2989 0.00000 295 7.3477 0.00000 296 7.3585 0.00000 297 7.3931 0.00000 298 7.4350 0.00000 299 7.4601 0.00000 300 7.5301 0.00000 301 7.5371 0.00000 302 7.7073 0.00000 303 7.7598 0.00000 304 7.7827 0.00000 305 7.7919 0.00000 306 7.8365 0.00000 307 7.8505 0.00000 308 7.8842 0.00000 309 7.9032 0.00000 310 7.9470 0.00000 311 7.9779 0.00000 312 8.0196 0.00000 313 8.0289 0.00000 314 8.0554 0.00000 315 8.0882 0.00000 316 8.1148 0.00000 317 8.1584 0.00000 318 8.1969 0.00000 319 8.2138 0.00000 320 8.2389 0.00000 321 8.2429 0.00000 322 8.3311 0.00000 323 8.4003 0.00000 324 8.4004 0.00000 325 8.4613 0.00000 326 8.4842 0.00000 327 8.4981 0.00000 328 8.5289 0.00000 329 8.5553 0.00000 330 8.5961 0.00000 331 8.6452 0.00000 332 8.6538 0.00000 333 8.6674 0.00000 334 8.7132 0.00000 335 8.7187 0.00000 336 8.7306 0.00000 337 8.7863 0.00000 338 8.8097 0.00000 339 8.8461 0.00000 340 8.8470 0.00000 341 8.8611 0.00000 342 8.8843 0.00000 343 8.9267 0.00000 344 8.9855 0.00000 345 8.9977 0.00000 346 9.0448 0.00000 347 9.0482 0.00000 348 9.1793 0.00000 349 9.1896 0.00000 350 9.2279 0.00000 351 9.2460 0.00000 352 9.2569 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0944 2.00000 2 -28.0944 2.00000 3 -27.7574 2.00000 4 -27.7573 2.00000 5 -27.5908 2.00000 6 -27.5907 2.00000 7 -27.5833 2.00000 8 -27.5832 2.00000 9 -23.4759 2.00000 10 -23.4659 2.00000 11 -23.4152 2.00000 12 -23.4117 2.00000 13 -23.1870 2.00000 14 -23.1802 2.00000 15 -23.1179 2.00000 16 -23.1124 2.00000 17 -20.0815 2.00000 18 -20.0651 2.00000 19 -19.8940 2.00000 20 -19.8151 2.00000 21 -19.7765 2.00000 22 -19.7553 2.00000 23 -19.7498 2.00000 24 -19.7342 2.00000 25 -19.7064 2.00000 26 -19.7025 2.00000 27 -19.6459 2.00000 28 -19.6441 2.00000 29 -19.5881 2.00000 30 -19.5853 2.00000 31 -19.5846 2.00000 32 -19.5295 2.00000 33 -19.5251 2.00000 34 -19.5214 2.00000 35 -19.5140 2.00000 36 -19.5063 2.00000 37 -19.3053 2.00000 38 -19.2744 2.00000 39 -19.2304 2.00000 40 -19.2278 2.00000 41 -19.1996 2.00000 42 -19.1843 2.00000 43 -19.1828 2.00000 44 -19.1672 2.00000 45 -19.1651 2.00000 46 -19.1609 2.00000 47 -19.0940 2.00000 48 -19.0886 2.00000 49 -19.0746 2.00000 50 -19.0454 2.00000 51 -19.0148 2.00000 52 -18.9866 2.00000 53 -18.9825 2.00000 54 -18.9818 2.00000 55 -18.9264 2.00000 56 -18.9124 2.00000 57 -18.9106 2.00000 58 -18.9097 2.00000 59 -18.8976 2.00000 60 -18.8528 2.00000 61 -18.8231 2.00000 62 -18.7811 2.00000 63 -13.3898 2.00000 64 -13.3889 2.00000 65 -12.9782 2.00000 66 -12.9767 2.00000 67 -12.8636 2.00000 68 -12.8601 2.00000 69 -12.7358 2.00000 70 -12.7300 2.00000 71 -11.6132 2.00000 72 -11.6124 2.00000 73 -11.5952 2.00000 74 -11.5934 2.00000 75 -11.5676 2.00000 76 -11.5670 2.00000 77 -11.2947 2.00000 78 -11.2942 2.00000 79 -11.2624 2.00000 80 -11.2577 2.00000 81 -11.2491 2.00000 82 -11.2473 2.00000 83 -11.1815 2.00000 84 -11.1727 2.00000 85 -11.1397 2.00000 86 -11.1332 2.00000 87 -11.1094 2.00000 88 -11.1055 2.00000 89 -11.0855 2.00000 90 -11.0824 2.00000 91 -11.0816 2.00000 92 -11.0811 2.00000 93 -11.0655 2.00000 94 -11.0640 2.00000 95 -9.3968 2.00000 96 -9.2113 2.00000 97 -9.1991 2.00000 98 -9.1975 2.00000 99 -9.0141 2.00000 100 -8.9612 2.00000 101 -8.9249 2.00000 102 -8.7528 2.00000 103 -8.0551 2.00000 104 -8.0442 2.00000 105 -7.8455 2.00000 106 -7.7082 2.00000 107 -7.7063 2.00000 108 -7.6820 2.00000 109 -7.5608 2.00000 110 -7.5446 2.00000 111 -7.5194 2.00000 112 -7.5017 2.00000 113 -7.4861 2.00000 114 -7.4525 2.00000 115 -7.4499 2.00000 116 -7.4433 2.00000 117 -7.3964 2.00000 118 -7.3458 2.00000 119 -7.3383 2.00000 120 -7.3237 2.00000 121 -7.2525 2.00000 122 -7.2093 2.00000 123 -7.2000 2.00000 124 -7.1349 2.00000 125 -7.0918 2.00000 126 -6.9753 2.00000 127 -6.9063 2.00000 128 -6.8967 2.00000 129 -6.7645 2.00000 130 -6.7466 2.00000 131 -6.6951 2.00000 132 -6.6534 2.00000 133 -6.5799 2.00000 134 -6.5659 2.00000 135 -6.5573 2.00000 136 -6.5038 2.00000 137 -6.3882 2.00000 138 -6.3636 2.00000 139 -6.3542 2.00000 140 -6.3130 2.00000 141 -6.3096 2.00000 142 -6.1892 2.00000 143 -6.1754 2.00000 144 -6.1547 2.00000 145 -5.9778 2.00000 146 -5.9714 2.00000 147 -5.7647 2.00000 148 -5.7219 2.00000 149 -5.3343 2.00000 150 -5.2630 2.00000 151 -5.0855 2.00000 152 -5.0713 2.00000 153 -5.0078 2.00000 154 -4.9856 2.00000 155 -4.9586 2.00000 156 -4.8511 2.00000 157 -4.8038 2.00000 158 -4.6789 2.00000 159 -4.5758 2.00000 160 -4.5423 2.00000 161 -4.5249 2.00000 162 -4.4710 2.00000 163 -4.4233 2.00000 164 -4.3806 2.00000 165 -4.3561 2.00000 166 -4.3231 2.00000 167 -4.2269 2.00000 168 -4.2078 2.00000 169 -3.7899 2.00000 170 -3.7800 2.00000 171 -3.7354 2.00000 172 -3.6177 2.00000 173 -3.6018 2.00000 174 -3.5687 2.00000 175 -3.5001 2.00000 176 -3.4670 2.00000 177 -3.4223 2.00000 178 -3.4098 2.00000 179 -3.3899 2.00000 180 -3.3674 2.00000 181 -3.3375 2.00000 182 -3.2840 2.00000 183 -3.2643 2.00000 184 -3.2236 2.00000 185 -3.2152 2.00000 186 -3.1930 2.00000 187 -3.1760 2.00000 188 -3.1742 2.00000 189 -3.1372 2.00000 190 -3.1047 2.00000 191 -3.0964 2.00000 192 -3.0945 2.00000 193 -2.9862 2.00000 194 -2.9715 2.00000 195 -2.9669 2.00000 196 -2.9087 2.00000 197 -2.8959 2.00000 198 -2.8770 2.00000 199 -2.8565 2.00000 200 -2.8324 2.00000 201 -2.7570 2.00000 202 -2.6860 2.00000 203 -2.6787 2.00000 204 -2.6673 2.00000 205 -2.6647 2.00000 206 -2.6299 2.00000 207 -2.5943 2.00000 208 -2.5756 2.00000 209 -2.4061 2.00000 210 -2.3973 2.00000 211 -2.3233 2.00000 212 -2.2716 2.00000 213 -2.2703 2.00000 214 -2.2522 2.00000 215 -2.2113 2.00000 216 -2.2027 2.00000 217 -2.1510 2.00000 218 -2.0104 2.00000 219 -1.9726 2.00000 220 -1.9483 2.00000 221 -1.9010 2.00000 222 -1.9000 2.00000 223 -1.8652 2.00000 224 -1.8340 2.00000 225 -1.7678 2.00000 226 -1.7564 2.00000 227 -1.7534 2.00000 228 -1.7299 2.00000 229 -1.5904 2.00000 230 -1.5697 2.00000 231 -1.5547 2.00000 232 -1.5520 2.00000 233 -1.5011 2.00000 234 -1.5008 2.00000 235 -1.4635 2.00000 236 -1.4249 2.00000 237 -1.3175 2.00000 238 -1.2967 2.00000 239 -1.2803 2.00000 240 -1.2342 2.00000 241 -1.2193 2.00000 242 -1.2137 2.00000 243 -1.2091 2.00000 244 -1.1764 2.00000 245 -1.1745 2.00000 246 -1.1490 2.00000 247 -1.1272 2.00000 248 -1.1042 2.00000 249 -1.0947 2.00000 250 -1.0673 2.00000 251 -1.0647 2.00000 252 -1.0423 2.00000 253 -0.9864 2.00000 254 -0.9792 2.00000 255 -0.9776 2.00000 256 -0.9569 2.00000 257 -0.9553 2.00000 258 -0.9238 2.00000 259 -0.9150 2.00000 260 -0.9038 2.00000 261 -0.8818 2.00000 262 -0.8711 2.00000 263 -0.8544 2.00000 264 -0.8345 2.00000 265 -0.8202 2.00000 266 -0.8202 2.00000 267 -0.8041 2.00000 268 -0.7971 2.00000 269 -0.7753 2.00000 270 -0.7696 2.00000 271 -0.7552 2.00000 272 -0.7050 2.00000 273 -0.6760 2.00000 274 -0.6711 2.00000 275 -0.6099 2.00000 276 -0.5839 2.00000 277 -0.5737 2.00000 278 -0.5560 2.00000 279 -0.3839 2.00000 280 -0.3541 2.00000 281 5.2454 0.00000 282 5.4457 0.00000 283 6.2164 0.00000 284 6.2293 0.00000 285 6.2853 0.00000 286 6.4735 0.00000 287 6.7795 0.00000 288 6.8059 0.00000 289 6.8082 0.00000 290 6.8626 0.00000 291 6.9625 0.00000 292 7.0418 0.00000 293 7.0496 0.00000 294 7.1378 0.00000 295 7.2217 0.00000 296 7.2649 0.00000 297 7.3462 0.00000 298 7.3626 0.00000 299 7.3707 0.00000 300 7.5892 0.00000 301 7.5999 0.00000 302 7.6483 0.00000 303 7.6926 0.00000 304 7.7532 0.00000 305 7.7668 0.00000 306 7.8045 0.00000 307 7.8336 0.00000 308 7.8492 0.00000 309 7.9881 0.00000 310 7.9916 0.00000 311 8.0227 0.00000 312 8.0476 0.00000 313 8.0546 0.00000 314 8.0687 0.00000 315 8.1417 0.00000 316 8.1438 0.00000 317 8.2152 0.00000 318 8.2367 0.00000 319 8.2513 0.00000 320 8.2972 0.00000 321 8.3005 0.00000 322 8.3263 0.00000 323 8.4379 0.00000 324 8.4633 0.00000 325 8.4779 0.00000 326 8.4981 0.00000 327 8.5581 0.00000 328 8.6033 0.00000 329 8.6068 0.00000 330 8.6450 0.00000 331 8.6815 0.00000 332 8.7328 0.00000 333 8.7701 0.00000 334 8.7874 0.00000 335 8.8303 0.00000 336 8.8406 0.00000 337 8.8647 0.00000 338 8.8803 0.00000 339 8.8831 0.00000 340 8.8936 0.00000 341 8.9104 0.00000 342 8.9254 0.00000 343 8.9445 0.00000 344 8.9609 0.00000 345 9.0158 0.00000 346 9.0698 0.00000 347 9.0746 0.00000 348 9.0897 0.00000 349 9.1243 0.00000 350 9.1427 0.00000 351 9.1845 0.00000 352 9.2513 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0944 2.00000 2 -28.0944 2.00000 3 -27.7574 2.00000 4 -27.7573 2.00000 5 -27.5907 2.00000 6 -27.5907 2.00000 7 -27.5832 2.00000 8 -27.5832 2.00000 9 -23.4751 2.00000 10 -23.4668 2.00000 11 -23.4162 2.00000 12 -23.4108 2.00000 13 -23.1876 2.00000 14 -23.1797 2.00000 15 -23.1173 2.00000 16 -23.1129 2.00000 17 -20.0816 2.00000 18 -20.0653 2.00000 19 -19.8942 2.00000 20 -19.8158 2.00000 21 -19.7730 2.00000 22 -19.7578 2.00000 23 -19.7507 2.00000 24 -19.7248 2.00000 25 -19.7122 2.00000 26 -19.7056 2.00000 27 -19.6479 2.00000 28 -19.6454 2.00000 29 -19.5900 2.00000 30 -19.5853 2.00000 31 -19.5791 2.00000 32 -19.5346 2.00000 33 -19.5276 2.00000 34 -19.5178 2.00000 35 -19.5123 2.00000 36 -19.5055 2.00000 37 -19.3012 2.00000 38 -19.2783 2.00000 39 -19.2341 2.00000 40 -19.2241 2.00000 41 -19.2012 2.00000 42 -19.1872 2.00000 43 -19.1826 2.00000 44 -19.1684 2.00000 45 -19.1628 2.00000 46 -19.1622 2.00000 47 -19.0901 2.00000 48 -19.0785 2.00000 49 -19.0769 2.00000 50 -19.0542 2.00000 51 -19.0132 2.00000 52 -18.9890 2.00000 53 -18.9824 2.00000 54 -18.9817 2.00000 55 -18.9262 2.00000 56 -18.9118 2.00000 57 -18.9099 2.00000 58 -18.9098 2.00000 59 -18.8981 2.00000 60 -18.8532 2.00000 61 -18.8230 2.00000 62 -18.7814 2.00000 63 -13.3894 2.00000 64 -13.3893 2.00000 65 -12.9778 2.00000 66 -12.9771 2.00000 67 -12.8620 2.00000 68 -12.8617 2.00000 69 -12.7329 2.00000 70 -12.7327 2.00000 71 -11.6131 2.00000 72 -11.6128 2.00000 73 -11.5946 2.00000 74 -11.5939 2.00000 75 -11.5674 2.00000 76 -11.5672 2.00000 77 -11.2945 2.00000 78 -11.2944 2.00000 79 -11.2610 2.00000 80 -11.2600 2.00000 81 -11.2484 2.00000 82 -11.2476 2.00000 83 -11.1773 2.00000 84 -11.1771 2.00000 85 -11.1364 2.00000 86 -11.1363 2.00000 87 -11.1074 2.00000 88 -11.1073 2.00000 89 -11.0844 2.00000 90 -11.0841 2.00000 91 -11.0813 2.00000 92 -11.0811 2.00000 93 -11.0648 2.00000 94 -11.0647 2.00000 95 -9.3990 2.00000 96 -9.2087 2.00000 97 -9.1947 2.00000 98 -9.1889 2.00000 99 -9.0178 2.00000 100 -8.9733 2.00000 101 -8.9297 2.00000 102 -8.7451 2.00000 103 -8.0555 2.00000 104 -8.0435 2.00000 105 -7.8493 2.00000 106 -7.7184 2.00000 107 -7.7032 2.00000 108 -7.6539 2.00000 109 -7.5859 2.00000 110 -7.5598 2.00000 111 -7.5384 2.00000 112 -7.4944 2.00000 113 -7.4769 2.00000 114 -7.4625 2.00000 115 -7.4382 2.00000 116 -7.4106 2.00000 117 -7.3894 2.00000 118 -7.3505 2.00000 119 -7.3332 2.00000 120 -7.3129 2.00000 121 -7.2510 2.00000 122 -7.2210 2.00000 123 -7.2010 2.00000 124 -7.1557 2.00000 125 -7.0954 2.00000 126 -6.9669 2.00000 127 -6.9042 2.00000 128 -6.8937 2.00000 129 -6.7615 2.00000 130 -6.7441 2.00000 131 -6.7179 2.00000 132 -6.6635 2.00000 133 -6.5652 2.00000 134 -6.5635 2.00000 135 -6.5547 2.00000 136 -6.5242 2.00000 137 -6.3719 2.00000 138 -6.3669 2.00000 139 -6.3299 2.00000 140 -6.3253 2.00000 141 -6.3066 2.00000 142 -6.1791 2.00000 143 -6.1777 2.00000 144 -6.1718 2.00000 145 -5.9831 2.00000 146 -5.9638 2.00000 147 -5.7539 2.00000 148 -5.7336 2.00000 149 -5.3083 2.00000 150 -5.2768 2.00000 151 -5.0975 2.00000 152 -5.0741 2.00000 153 -5.0155 2.00000 154 -4.9911 2.00000 155 -4.9118 2.00000 156 -4.9028 2.00000 157 -4.7495 2.00000 158 -4.7231 2.00000 159 -4.5705 2.00000 160 -4.5593 2.00000 161 -4.4750 2.00000 162 -4.4694 2.00000 163 -4.4259 2.00000 164 -4.4102 2.00000 165 -4.3543 2.00000 166 -4.3317 2.00000 167 -4.2354 2.00000 168 -4.2038 2.00000 169 -3.7938 2.00000 170 -3.7808 2.00000 171 -3.7219 2.00000 172 -3.6153 2.00000 173 -3.5902 2.00000 174 -3.5813 2.00000 175 -3.5083 2.00000 176 -3.4581 2.00000 177 -3.4205 2.00000 178 -3.4175 2.00000 179 -3.3843 2.00000 180 -3.3777 2.00000 181 -3.3533 2.00000 182 -3.2700 2.00000 183 -3.2514 2.00000 184 -3.2367 2.00000 185 -3.2074 2.00000 186 -3.1828 2.00000 187 -3.1788 2.00000 188 -3.1683 2.00000 189 -3.1465 2.00000 190 -3.1047 2.00000 191 -3.1047 2.00000 192 -3.0789 2.00000 193 -2.9866 2.00000 194 -2.9649 2.00000 195 -2.9508 2.00000 196 -2.8987 2.00000 197 -2.8908 2.00000 198 -2.8572 2.00000 199 -2.8431 2.00000 200 -2.8347 2.00000 201 -2.7661 2.00000 202 -2.7580 2.00000 203 -2.6796 2.00000 204 -2.6718 2.00000 205 -2.6448 2.00000 206 -2.6317 2.00000 207 -2.5960 2.00000 208 -2.5807 2.00000 209 -2.4056 2.00000 210 -2.3749 2.00000 211 -2.3197 2.00000 212 -2.2906 2.00000 213 -2.2751 2.00000 214 -2.2251 2.00000 215 -2.2179 2.00000 216 -2.2033 2.00000 217 -2.1498 2.00000 218 -2.0210 2.00000 219 -1.9825 2.00000 220 -1.9440 2.00000 221 -1.9131 2.00000 222 -1.9113 2.00000 223 -1.8432 2.00000 224 -1.8335 2.00000 225 -1.7747 2.00000 226 -1.7670 2.00000 227 -1.7517 2.00000 228 -1.7462 2.00000 229 -1.5829 2.00000 230 -1.5645 2.00000 231 -1.5582 2.00000 232 -1.5475 2.00000 233 -1.5199 2.00000 234 -1.4841 2.00000 235 -1.4371 2.00000 236 -1.4166 2.00000 237 -1.3174 2.00000 238 -1.2979 2.00000 239 -1.2599 2.00000 240 -1.2564 2.00000 241 -1.2405 2.00000 242 -1.2226 2.00000 243 -1.1967 2.00000 244 -1.1896 2.00000 245 -1.1661 2.00000 246 -1.1594 2.00000 247 -1.1362 2.00000 248 -1.1190 2.00000 249 -1.0872 2.00000 250 -1.0480 2.00000 251 -1.0459 2.00000 252 -1.0413 2.00000 253 -1.0167 2.00000 254 -0.9985 2.00000 255 -0.9742 2.00000 256 -0.9714 2.00000 257 -0.9570 2.00000 258 -0.8959 2.00000 259 -0.8860 2.00000 260 -0.8795 2.00000 261 -0.8560 2.00000 262 -0.8544 2.00000 263 -0.8419 2.00000 264 -0.8376 2.00000 265 -0.8248 2.00000 266 -0.8240 2.00000 267 -0.8149 2.00000 268 -0.8106 2.00000 269 -0.7891 2.00000 270 -0.7865 2.00000 271 -0.7448 2.00000 272 -0.7113 2.00000 273 -0.6951 2.00000 274 -0.6713 2.00000 275 -0.6344 2.00000 276 -0.5824 2.00000 277 -0.5746 2.00000 278 -0.5195 2.00000 279 -0.3815 2.00000 280 -0.3733 2.00000 281 5.4114 0.00000 282 5.7076 0.00000 283 5.8046 0.00000 284 5.8419 0.00000 285 6.3954 0.00000 286 6.4801 0.00000 287 6.6323 0.00000 288 6.7786 0.00000 289 6.8732 0.00000 290 6.9084 0.00000 291 7.0643 0.00000 292 7.0827 0.00000 293 7.1553 0.00000 294 7.1974 0.00000 295 7.2258 0.00000 296 7.3109 0.00000 297 7.3730 0.00000 298 7.4413 0.00000 299 7.5006 0.00000 300 7.5376 0.00000 301 7.5824 0.00000 302 7.6340 0.00000 303 7.6385 0.00000 304 7.7702 0.00000 305 7.8070 0.00000 306 7.8270 0.00000 307 7.8913 0.00000 308 7.8992 0.00000 309 7.9422 0.00000 310 7.9554 0.00000 311 7.9716 0.00000 312 8.0401 0.00000 313 8.0576 0.00000 314 8.0809 0.00000 315 8.1418 0.00000 316 8.1558 0.00000 317 8.1739 0.00000 318 8.1905 0.00000 319 8.2062 0.00000 320 8.2780 0.00000 321 8.3731 0.00000 322 8.4125 0.00000 323 8.4138 0.00000 324 8.4473 0.00000 325 8.4722 0.00000 326 8.4829 0.00000 327 8.4908 0.00000 328 8.5400 0.00000 329 8.5747 0.00000 330 8.5989 0.00000 331 8.6474 0.00000 332 8.6719 0.00000 333 8.6748 0.00000 334 8.7448 0.00000 335 8.7783 0.00000 336 8.7964 0.00000 337 8.8314 0.00000 338 8.8346 0.00000 339 8.8432 0.00000 340 8.8912 0.00000 341 8.9230 0.00000 342 8.9793 0.00000 343 9.0245 0.00000 344 9.0334 0.00000 345 9.0824 0.00000 346 9.1197 0.00000 347 9.1442 0.00000 348 9.1504 0.00000 349 9.1542 0.00000 350 9.1841 0.00000 351 9.2338 0.00000 352 9.2689 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0944 2.00000 2 -28.0944 2.00000 3 -27.7574 2.00000 4 -27.7573 2.00000 5 -27.5908 2.00000 6 -27.5907 2.00000 7 -27.5833 2.00000 8 -27.5832 2.00000 9 -23.4742 2.00000 10 -23.4676 2.00000 11 -23.4172 2.00000 12 -23.4099 2.00000 13 -23.1882 2.00000 14 -23.1791 2.00000 15 -23.1168 2.00000 16 -23.1135 2.00000 17 -20.0817 2.00000 18 -20.0653 2.00000 19 -19.8937 2.00000 20 -19.8147 2.00000 21 -19.7721 2.00000 22 -19.7590 2.00000 23 -19.7505 2.00000 24 -19.7306 2.00000 25 -19.7101 2.00000 26 -19.7017 2.00000 27 -19.6478 2.00000 28 -19.6476 2.00000 29 -19.5918 2.00000 30 -19.5866 2.00000 31 -19.5745 2.00000 32 -19.5353 2.00000 33 -19.5340 2.00000 34 -19.5137 2.00000 35 -19.5111 2.00000 36 -19.5048 2.00000 37 -19.2965 2.00000 38 -19.2812 2.00000 39 -19.2388 2.00000 40 -19.2209 2.00000 41 -19.2039 2.00000 42 -19.1894 2.00000 43 -19.1807 2.00000 44 -19.1698 2.00000 45 -19.1641 2.00000 46 -19.1604 2.00000 47 -19.0809 2.00000 48 -19.0787 2.00000 49 -19.0782 2.00000 50 -19.0552 2.00000 51 -19.0136 2.00000 52 -18.9912 2.00000 53 -18.9839 2.00000 54 -18.9821 2.00000 55 -18.9263 2.00000 56 -18.9108 2.00000 57 -18.9101 2.00000 58 -18.9089 2.00000 59 -18.8982 2.00000 60 -18.8536 2.00000 61 -18.8228 2.00000 62 -18.7816 2.00000 63 -13.3899 2.00000 64 -13.3888 2.00000 65 -12.9775 2.00000 66 -12.9774 2.00000 67 -12.8631 2.00000 68 -12.8604 2.00000 69 -12.7358 2.00000 70 -12.7299 2.00000 71 -11.6130 2.00000 72 -11.6130 2.00000 73 -11.5958 2.00000 74 -11.5927 2.00000 75 -11.5675 2.00000 76 -11.5672 2.00000 77 -11.2948 2.00000 78 -11.2941 2.00000 79 -11.2616 2.00000 80 -11.2589 2.00000 81 -11.2485 2.00000 82 -11.2483 2.00000 83 -11.1821 2.00000 84 -11.1719 2.00000 85 -11.1390 2.00000 86 -11.1347 2.00000 87 -11.1099 2.00000 88 -11.1050 2.00000 89 -11.0857 2.00000 90 -11.0820 2.00000 91 -11.0817 2.00000 92 -11.0813 2.00000 93 -11.0655 2.00000 94 -11.0641 2.00000 95 -9.4008 2.00000 96 -9.2083 2.00000 97 -9.1926 2.00000 98 -9.1744 2.00000 99 -9.0260 2.00000 100 -8.9782 2.00000 101 -8.9381 2.00000 102 -8.7382 2.00000 103 -8.0561 2.00000 104 -8.0434 2.00000 105 -7.8530 2.00000 106 -7.7264 2.00000 107 -7.6903 2.00000 108 -7.6396 2.00000 109 -7.6141 2.00000 110 -7.5563 2.00000 111 -7.5413 2.00000 112 -7.4723 2.00000 113 -7.4637 2.00000 114 -7.4593 2.00000 115 -7.4592 2.00000 116 -7.4363 2.00000 117 -7.3613 2.00000 118 -7.3475 2.00000 119 -7.3267 2.00000 120 -7.2819 2.00000 121 -7.2606 2.00000 122 -7.2586 2.00000 123 -7.1980 2.00000 124 -7.1766 2.00000 125 -7.0863 2.00000 126 -6.9623 2.00000 127 -6.8808 2.00000 128 -6.8804 2.00000 129 -6.7775 2.00000 130 -6.7685 2.00000 131 -6.7190 2.00000 132 -6.6388 2.00000 133 -6.6111 2.00000 134 -6.5980 2.00000 135 -6.5330 2.00000 136 -6.4952 2.00000 137 -6.3647 2.00000 138 -6.3472 2.00000 139 -6.3413 2.00000 140 -6.3231 2.00000 141 -6.3042 2.00000 142 -6.2039 2.00000 143 -6.1763 2.00000 144 -6.1551 2.00000 145 -5.9975 2.00000 146 -5.9466 2.00000 147 -5.7461 2.00000 148 -5.7461 2.00000 149 -5.3227 2.00000 150 -5.2267 2.00000 151 -5.1293 2.00000 152 -5.0670 2.00000 153 -5.0277 2.00000 154 -4.9773 2.00000 155 -4.9363 2.00000 156 -4.8983 2.00000 157 -4.7826 2.00000 158 -4.6697 2.00000 159 -4.6005 2.00000 160 -4.5398 2.00000 161 -4.4776 2.00000 162 -4.4582 2.00000 163 -4.4492 2.00000 164 -4.4028 2.00000 165 -4.3480 2.00000 166 -4.3404 2.00000 167 -4.2361 2.00000 168 -4.2094 2.00000 169 -3.7895 2.00000 170 -3.7804 2.00000 171 -3.7388 2.00000 172 -3.6349 2.00000 173 -3.5769 2.00000 174 -3.5473 2.00000 175 -3.5026 2.00000 176 -3.4361 2.00000 177 -3.4265 2.00000 178 -3.4067 2.00000 179 -3.3967 2.00000 180 -3.3883 2.00000 181 -3.3172 2.00000 182 -3.3010 2.00000 183 -3.2847 2.00000 184 -3.2261 2.00000 185 -3.2079 2.00000 186 -3.1793 2.00000 187 -3.1683 2.00000 188 -3.1503 2.00000 189 -3.1227 2.00000 190 -3.1154 2.00000 191 -3.1087 2.00000 192 -3.0859 2.00000 193 -2.9891 2.00000 194 -2.9768 2.00000 195 -2.9730 2.00000 196 -2.9159 2.00000 197 -2.8896 2.00000 198 -2.8580 2.00000 199 -2.8307 2.00000 200 -2.8195 2.00000 201 -2.7591 2.00000 202 -2.7454 2.00000 203 -2.6839 2.00000 204 -2.6835 2.00000 205 -2.6501 2.00000 206 -2.6083 2.00000 207 -2.5940 2.00000 208 -2.5754 2.00000 209 -2.4388 2.00000 210 -2.3582 2.00000 211 -2.3136 2.00000 212 -2.3045 2.00000 213 -2.2664 2.00000 214 -2.2287 2.00000 215 -2.2148 2.00000 216 -2.2009 2.00000 217 -2.1506 2.00000 218 -2.0100 2.00000 219 -1.9881 2.00000 220 -1.9549 2.00000 221 -1.9231 2.00000 222 -1.9098 2.00000 223 -1.8462 2.00000 224 -1.8308 2.00000 225 -1.7898 2.00000 226 -1.7589 2.00000 227 -1.7564 2.00000 228 -1.7532 2.00000 229 -1.5718 2.00000 230 -1.5580 2.00000 231 -1.5575 2.00000 232 -1.5519 2.00000 233 -1.5199 2.00000 234 -1.4885 2.00000 235 -1.4394 2.00000 236 -1.3932 2.00000 237 -1.2960 2.00000 238 -1.2931 2.00000 239 -1.2863 2.00000 240 -1.2763 2.00000 241 -1.2411 2.00000 242 -1.2299 2.00000 243 -1.2169 2.00000 244 -1.2024 2.00000 245 -1.1798 2.00000 246 -1.1705 2.00000 247 -1.1151 2.00000 248 -1.0951 2.00000 249 -1.0901 2.00000 250 -1.0799 2.00000 251 -1.0283 2.00000 252 -1.0274 2.00000 253 -1.0057 2.00000 254 -0.9895 2.00000 255 -0.9654 2.00000 256 -0.9299 2.00000 257 -0.9224 2.00000 258 -0.9086 2.00000 259 -0.9073 2.00000 260 -0.8951 2.00000 261 -0.8791 2.00000 262 -0.8690 2.00000 263 -0.8625 2.00000 264 -0.8386 2.00000 265 -0.8179 2.00000 266 -0.8164 2.00000 267 -0.8055 2.00000 268 -0.7941 2.00000 269 -0.7865 2.00000 270 -0.7824 2.00000 271 -0.7482 2.00000 272 -0.7052 2.00000 273 -0.6832 2.00000 274 -0.6824 2.00000 275 -0.6556 2.00000 276 -0.5991 2.00000 277 -0.5659 2.00000 278 -0.5178 2.00000 279 -0.3782 2.00000 280 -0.3684 2.00000 281 5.5137 0.00000 282 5.6882 0.00000 283 5.9627 0.00000 284 6.0225 0.00000 285 6.0246 0.00000 286 6.1853 0.00000 287 6.5050 0.00000 288 6.6579 0.00000 289 6.9560 0.00000 290 6.9660 0.00000 291 7.1333 0.00000 292 7.1381 0.00000 293 7.1550 0.00000 294 7.3486 0.00000 295 7.3767 0.00000 296 7.3775 0.00000 297 7.3848 0.00000 298 7.4449 0.00000 299 7.4532 0.00000 300 7.5498 0.00000 301 7.5592 0.00000 302 7.7379 0.00000 303 7.7802 0.00000 304 7.7856 0.00000 305 7.7932 0.00000 306 7.7937 0.00000 307 7.8497 0.00000 308 7.8552 0.00000 309 7.9298 0.00000 310 7.9805 0.00000 311 8.0304 0.00000 312 8.0317 0.00000 313 8.0883 0.00000 314 8.0884 0.00000 315 8.0965 0.00000 316 8.1111 0.00000 317 8.1987 0.00000 318 8.2220 0.00000 319 8.2311 0.00000 320 8.2504 0.00000 321 8.2962 0.00000 322 8.3153 0.00000 323 8.3304 0.00000 324 8.3611 0.00000 325 8.4667 0.00000 326 8.5153 0.00000 327 8.5327 0.00000 328 8.5562 0.00000 329 8.5567 0.00000 330 8.5588 0.00000 331 8.6248 0.00000 332 8.6744 0.00000 333 8.6852 0.00000 334 8.7147 0.00000 335 8.7550 0.00000 336 8.8102 0.00000 337 8.8234 0.00000 338 8.8416 0.00000 339 8.8841 0.00000 340 8.9030 0.00000 341 8.9128 0.00000 342 8.9156 0.00000 343 8.9892 0.00000 344 9.0438 0.00000 345 9.0705 0.00000 346 9.0779 0.00000 347 9.1819 0.00000 348 9.1844 0.00000 349 9.1953 0.00000 350 9.2471 0.00000 351 9.2553 0.00000 352 9.2780 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.127 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.127 -2.145 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.753 0.000 -0.000 -16.507 0.000 -0.000 -0.000 -0.001 0.000 -16.757 0.001 0.000 -16.510 0.001 -0.002 -0.002 -0.000 0.001 -16.757 -0.000 0.001 -16.510 -0.000 -0.000 -16.507 0.000 -0.000 -16.256 0.000 -0.000 -0.000 -0.001 0.000 -16.510 0.001 0.000 -16.260 0.001 -0.002 -0.002 -0.000 0.001 -16.510 -0.000 0.001 -16.259 -0.000 -0.000 -0.003 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.008 -0.038 0.000 0.009 0.038 0.000 0.000 0.001 -0.001 0.001 -0.006 0.216 0.000 0.070 0.039 0.000 -0.063 -0.018 0.000 0.000 -0.001 -0.001 -0.002 0.000 0.000 3.435 0.000 0.000 -1.396 0.000 0.000 0.037 0.002 0.000 0.000 0.000 -0.008 0.070 0.000 3.157 -0.008 0.000 -1.163 0.018 0.000 0.000 0.033 -0.008 -0.003 -0.038 0.039 0.000 -0.008 3.242 0.000 0.018 -1.239 0.000 0.000 -0.019 -0.011 -0.005 0.000 0.000 -1.396 0.000 0.000 1.370 0.000 0.000 -0.028 -0.002 0.000 0.000 0.000 0.009 -0.063 0.000 -1.163 0.018 0.000 1.178 -0.027 0.000 0.000 -0.027 0.010 0.003 0.038 -0.018 0.000 0.018 -1.239 0.000 -0.027 1.247 0.000 0.000 0.014 0.009 0.007 0.000 0.000 0.037 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.033 -0.019 0.000 -0.027 0.014 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.008 -0.011 0.000 0.010 0.009 0.000 0.000 0.001 0.002 0.000 0.001 -0.002 0.000 -0.003 -0.005 0.000 0.003 0.007 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2989692 Edisp (eV): -12.65110 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.57582 1157.57582 1157.57582 Ewald -5434.53733 -8201.46593 -7364.15396 -0.00000 0.00000 380.30059 Hartree 5802.12314 3974.19905 4291.67471 -0.00002 0.00002 303.62368 E(xc) -2510.04345 -2514.76676 -2511.38079 0.00016 0.00002 1.06455 Local -8654.67851 -4261.12823 -5226.92698 0.00170 -0.00003 -682.13178 n-local -688.34281 -697.09608 -689.55069 -0.01372 -0.00005 -2.22171 augment 157.62889 170.09914 156.86756 -0.00026 0.00017 0.99031 Kinetic 10186.84302 10389.64920 10198.41746 0.06309 0.00280 -2.60373 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.56104 -14.76623 -14.02650 -0.00000 0.00000 0.29878 ------------------------------------------------------------------------------------- Total 3.00772 2.29999 -1.50337 0.00000 0.00000 -0.67930 in kB 3.23052 2.47036 -1.61474 0.00000 0.00000 -0.72962 external pressure = 1.36 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1491.68 direct lattice vectors reciprocal lattice vectors 19.724926451 0.000000000 -0.193588308 0.050744621 -0.062760448 0.004824257 9.862463225 7.966801027 -0.096794154 0.000000000 0.125520896 0.000000000 -0.903279540 0.000000000 9.501271834 0.001033921 0.000000000 0.105347362 length of vectors 19.725876404 12.678622503 9.544112341 0.080852729 0.125520896 0.105352435 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.121E+03 -.665E-05 0.536E+02 0.120E+03 0.425E-11 -.539E+02 0.878E+00 0.000E+00 0.278E+00 -.135E-01 0.265E-06 -.523E-02 0.121E+03 0.665E-05 -.536E+02 -.120E+03 -.444E-11 0.539E+02 -.878E+00 0.000E+00 -.278E+00 0.135E-01 -.265E-06 0.523E-02 -.147E+03 0.580E-05 0.796E+02 0.147E+03 -.236E-11 -.792E+02 0.592E+00 0.000E+00 -.405E+00 0.960E-02 0.282E-06 0.660E-03 0.147E+03 -.580E-05 -.796E+02 -.147E+03 0.606E-11 0.792E+02 -.592E+00 0.000E+00 0.405E+00 -.960E-02 -.282E-06 -.660E-03 -.284E+02 -.736E+02 -.646E+02 0.279E+02 0.732E+02 0.651E+02 0.459E+00 0.424E+00 -.393E+00 -.627E-02 0.140E-02 0.461E-03 0.284E+02 -.736E+02 0.646E+02 -.279E+02 0.732E+02 -.651E+02 -.459E+00 0.424E+00 0.393E+00 0.627E-02 0.140E-02 -.461E-03 0.284E+02 0.736E+02 0.646E+02 -.279E+02 -.732E+02 -.651E+02 -.459E+00 -.424E+00 0.393E+00 0.627E-02 -.140E-02 -.461E-03 -.284E+02 0.736E+02 -.646E+02 0.279E+02 -.732E+02 0.651E+02 0.459E+00 -.424E+00 -.393E+00 -.627E-02 -.140E-02 0.461E-03 -.838E-12 -.240E-13 -.219E-11 -.259E-12 -.470E-12 -.190E-12 -.129E-25 0.000E+00 0.000E+00 0.143E-12 -.303E-12 0.449E-12 0.316E-13 0.653E-13 0.156E-13 0.140E-12 0.516E-12 -.115E-11 -.178E-25 0.000E+00 -.646E-26 0.152E-12 -.290E-12 -.319E-12 -.452E-13 -.561E-13 -.158E-13 0.448E-12 0.273E-12 0.228E-12 0.242E-26 0.000E+00 0.000E+00 -.337E-12 0.345E-13 0.651E-12 -.443E-12 -.476E-12 0.183E-11 0.900E-12 -.732E-12 0.150E-11 -.141E-26 0.000E+00 0.129E-25 -.207E-12 0.351E-12 0.275E-12 0.293E+01 -.230E+01 0.178E+01 -.286E+01 0.253E+01 -.208E+01 -.616E-01 -.235E+00 0.377E+00 -.711E-04 0.312E-02 -.177E-03 -.293E+01 -.230E+01 -.178E+01 0.286E+01 0.253E+01 0.208E+01 0.616E-01 -.235E+00 -.377E+00 0.711E-04 0.312E-02 0.177E-03 -.293E+01 0.230E+01 -.178E+01 0.286E+01 -.253E+01 0.208E+01 0.616E-01 0.235E+00 -.377E+00 0.711E-04 -.312E-02 0.177E-03 0.293E+01 0.230E+01 0.178E+01 -.286E+01 -.253E+01 -.208E+01 -.616E-01 0.235E+00 0.377E+00 -.711E-04 -.312E-02 -.177E-03 -.484E+02 -.121E+01 -.911E+01 0.474E+02 -.100E+01 0.921E+01 0.963E+00 0.217E+01 -.164E+00 -.322E-02 0.462E-02 -.393E-03 0.484E+02 -.121E+01 0.911E+01 -.474E+02 -.100E+01 -.921E+01 -.963E+00 0.217E+01 0.164E+00 0.322E-02 0.462E-02 0.394E-03 0.484E+02 0.121E+01 0.911E+01 -.474E+02 0.100E+01 -.921E+01 -.963E+00 -.217E+01 0.164E+00 0.322E-02 -.462E-02 0.393E-03 -.484E+02 0.121E+01 -.911E+01 0.474E+02 0.100E+01 0.921E+01 0.963E+00 -.217E+01 -.164E+00 -.322E-02 -.462E-02 -.394E-03 0.557E+02 -.114E+02 0.394E+01 -.584E+02 0.128E+02 -.387E+01 0.276E+01 -.168E+01 -.189E+00 -.980E-03 0.883E-02 0.125E-02 -.557E+02 -.114E+02 -.394E+01 0.584E+02 0.128E+02 0.387E+01 -.276E+01 -.168E+01 0.189E+00 0.980E-03 0.883E-02 -.125E-02 -.557E+02 0.114E+02 -.394E+01 0.584E+02 -.128E+02 0.387E+01 -.276E+01 0.168E+01 0.189E+00 0.980E-03 -.883E-02 -.125E-02 0.557E+02 0.114E+02 0.394E+01 -.584E+02 -.128E+02 -.387E+01 0.276E+01 0.168E+01 -.189E+00 -.980E-03 -.883E-02 0.125E-02 -.158E+02 0.377E-05 -.533E+02 0.154E+02 0.106E-11 0.535E+02 0.466E+00 -.542E-19 -.172E+00 0.875E-02 -.144E-06 0.135E-02 0.158E+02 -.377E-05 0.533E+02 -.154E+02 0.489E-11 -.535E+02 -.466E+00 0.542E-19 0.172E+00 -.875E-02 0.144E-06 -.135E-02 0.201E+02 0.616E-05 0.482E+02 -.205E+02 -.109E-10 -.488E+02 0.405E+00 0.000E+00 0.618E+00 0.557E-02 0.443E-07 0.287E-02 -.201E+02 -.616E-05 -.482E+02 0.205E+02 0.121E-10 0.488E+02 -.405E+00 0.000E+00 -.618E+00 -.557E-02 -.443E-07 -.287E-02 0.243E+02 -.811E+02 0.331E+02 -.246E+02 0.813E+02 -.335E+02 0.356E+00 -.840E-01 0.392E+00 -.739E-02 0.112E-02 -.886E-03 -.243E+02 -.811E+02 -.331E+02 0.246E+02 0.813E+02 0.335E+02 -.356E+00 -.840E-01 -.392E+00 0.739E-02 0.112E-02 0.886E-03 -.243E+02 0.811E+02 -.331E+02 0.246E+02 -.813E+02 0.335E+02 -.356E+00 0.840E-01 -.392E+00 0.739E-02 -.112E-02 0.886E-03 0.243E+02 0.811E+02 0.331E+02 -.246E+02 -.813E+02 -.335E+02 0.356E+00 0.840E-01 0.392E+00 -.739E-02 -.112E-02 -.886E-03 0.190E+02 -.229E+03 0.107E+03 -.290E+02 0.265E+03 -.127E+03 0.999E+01 -.354E+02 0.206E+02 -.925E-03 0.856E-02 0.298E-03 -.190E+02 -.229E+03 -.107E+03 0.290E+02 0.265E+03 0.127E+03 -.999E+01 -.354E+02 -.206E+02 0.924E-03 0.856E-02 -.299E-03 -.190E+02 0.229E+03 -.107E+03 0.290E+02 -.265E+03 0.127E+03 -.999E+01 0.354E+02 -.206E+02 0.925E-03 -.856E-02 -.298E-03 0.190E+02 0.229E+03 0.107E+03 -.290E+02 -.265E+03 -.127E+03 0.999E+01 0.354E+02 0.206E+02 -.924E-03 -.856E-02 0.299E-03 0.112E+02 0.220E+03 0.108E+03 -.198E+02 -.257E+03 -.131E+03 0.857E+01 0.373E+02 0.222E+02 -.268E-02 0.770E-02 -.637E-03 -.112E+02 0.220E+03 -.108E+03 0.198E+02 -.257E+03 0.131E+03 -.857E+01 0.373E+02 -.222E+02 0.268E-02 0.770E-02 0.638E-03 -.112E+02 -.220E+03 -.108E+03 0.198E+02 0.257E+03 0.131E+03 -.857E+01 -.373E+02 -.222E+02 0.268E-02 -.770E-02 0.637E-03 0.112E+02 -.220E+03 0.108E+03 -.198E+02 0.257E+03 -.131E+03 0.857E+01 -.373E+02 0.222E+02 -.268E-02 -.770E-02 -.638E-03 0.402E+02 0.118E+02 -.235E+03 -.545E+02 -.135E+02 0.276E+03 0.143E+02 0.169E+01 -.411E+02 -.260E-02 0.495E-02 0.583E-03 -.402E+02 0.118E+02 0.235E+03 0.545E+02 -.135E+02 -.276E+03 -.143E+02 0.169E+01 0.411E+02 0.260E-02 0.495E-02 -.583E-03 -.402E+02 -.118E+02 0.235E+03 0.545E+02 0.135E+02 -.276E+03 -.143E+02 -.169E+01 0.411E+02 0.260E-02 -.495E-02 -.583E-03 0.402E+02 -.118E+02 -.235E+03 -.545E+02 0.135E+02 0.276E+03 0.143E+02 -.169E+01 -.411E+02 -.260E-02 -.495E-02 0.583E-03 -.744E+01 -.201E+03 0.103E+03 -.818E+00 0.236E+03 -.120E+03 0.822E+01 -.343E+02 0.169E+02 -.341E-02 0.199E-02 -.130E-02 0.744E+01 -.201E+03 -.103E+03 0.818E+00 0.236E+03 0.120E+03 -.822E+01 -.343E+02 -.169E+02 0.341E-02 0.199E-02 0.130E-02 0.744E+01 0.201E+03 -.103E+03 0.818E+00 -.236E+03 0.120E+03 -.822E+01 0.343E+02 -.169E+02 0.341E-02 -.199E-02 0.130E-02 -.744E+01 0.201E+03 0.103E+03 -.818E+00 -.236E+03 -.120E+03 0.822E+01 0.343E+02 0.169E+02 -.341E-02 -.199E-02 -.130E-02 0.763E+00 0.183E+03 0.112E+03 -.106E+02 -.214E+03 -.129E+03 0.999E+01 0.317E+02 0.170E+02 0.256E-02 0.658E-02 0.512E-03 -.763E+00 0.183E+03 -.112E+03 0.106E+02 -.214E+03 0.129E+03 -.999E+01 0.317E+02 -.170E+02 -.256E-02 0.658E-02 -.512E-03 -.763E+00 -.183E+03 -.112E+03 0.106E+02 0.214E+03 0.129E+03 -.999E+01 -.317E+02 -.170E+02 -.256E-02 -.658E-02 -.512E-03 0.763E+00 -.183E+03 0.112E+03 -.106E+02 0.214E+03 -.129E+03 0.999E+01 -.317E+02 0.170E+02 0.256E-02 -.658E-02 0.512E-03 0.213E+02 -.262E+02 -.214E+03 -.339E+02 0.278E+02 0.252E+03 0.127E+02 -.154E+01 -.386E+02 0.657E-03 0.104E-01 -.152E-02 -.213E+02 -.262E+02 0.214E+03 0.339E+02 0.278E+02 -.252E+03 -.127E+02 -.154E+01 0.386E+02 -.657E-03 0.104E-01 0.152E-02 -.213E+02 0.262E+02 0.214E+03 0.339E+02 -.278E+02 -.252E+03 -.127E+02 0.154E+01 0.386E+02 -.657E-03 -.104E-01 0.152E-02 0.213E+02 0.262E+02 -.214E+03 -.339E+02 -.278E+02 0.252E+03 0.127E+02 0.154E+01 -.386E+02 0.657E-03 -.104E-01 -.152E-02 -.242E+03 -.515E+02 -.164E+02 0.283E+03 0.585E+02 0.211E+02 -.404E+02 -.707E+01 -.471E+01 -.442E-02 0.173E-02 -.137E-02 0.242E+03 -.515E+02 0.164E+02 -.283E+03 0.585E+02 -.211E+02 0.404E+02 -.707E+01 0.471E+01 0.442E-02 0.173E-02 0.137E-02 0.242E+03 0.515E+02 0.164E+02 -.283E+03 -.585E+02 -.211E+02 0.404E+02 0.707E+01 0.471E+01 0.442E-02 -.173E-02 0.137E-02 -.242E+03 0.515E+02 -.164E+02 0.283E+03 -.585E+02 0.211E+02 -.404E+02 0.707E+01 -.471E+01 -.442E-02 -.173E-02 -.137E-02 -.281E+03 0.154E+02 0.304E+01 0.328E+03 -.176E+02 -.185E+01 -.474E+02 0.217E+01 -.123E+01 0.176E-02 0.612E-02 -.973E-03 0.281E+03 0.154E+02 -.304E+01 -.328E+03 -.176E+02 0.185E+01 0.474E+02 0.217E+01 0.123E+01 -.176E-02 0.612E-02 0.973E-03 0.281E+03 -.154E+02 -.304E+01 -.328E+03 0.176E+02 0.185E+01 0.474E+02 -.217E+01 0.123E+01 -.176E-02 -.612E-02 0.973E-03 -.281E+03 -.154E+02 0.304E+01 0.328E+03 0.176E+02 -.185E+01 -.474E+02 -.217E+01 -.123E+01 0.176E-02 -.612E-02 -.973E-03 0.134E+01 -.131E-04 -.113E+03 -.255E+02 0.666E-12 0.852E+02 0.238E+02 0.000E+00 0.272E+02 -.661E-03 -.433E-06 -.169E-02 -.134E+01 0.131E-04 0.113E+03 0.255E+02 0.209E-11 -.852E+02 -.238E+02 0.000E+00 -.272E+02 0.661E-03 0.433E-06 0.169E-02 -.435E+01 0.824E-05 -.110E+03 0.280E+01 -.192E-11 0.776E+02 0.148E+01 0.271E-19 0.331E+02 -.308E-02 -.749E-07 0.108E-02 0.435E+01 -.824E-05 0.110E+03 -.280E+01 -.246E-11 -.776E+02 -.148E+01 -.271E-19 -.331E+02 0.308E-02 0.749E-07 -.108E-02 0.268E+02 0.512E+02 -.746E+01 -.325E+02 -.185E+02 -.133E+01 0.568E+01 -.328E+02 0.875E+01 0.279E-02 0.471E-02 0.241E-02 -.268E+02 0.512E+02 0.746E+01 0.325E+02 -.185E+02 0.133E+01 -.568E+01 -.328E+02 -.875E+01 -.279E-02 0.471E-02 -.241E-02 -.268E+02 -.512E+02 0.746E+01 0.325E+02 0.185E+02 0.133E+01 -.568E+01 0.328E+02 -.875E+01 -.279E-02 -.471E-02 -.241E-02 0.268E+02 -.512E+02 -.746E+01 -.325E+02 0.185E+02 -.133E+01 0.568E+01 0.328E+02 0.875E+01 0.279E-02 -.471E-02 0.241E-02 0.228E+02 -.114E+03 0.150E+03 -.600E+02 0.110E+03 -.164E+03 0.372E+02 0.430E+01 0.142E+02 -.195E-02 0.455E-02 -.137E-02 -.228E+02 -.114E+03 -.150E+03 0.600E+02 0.110E+03 0.164E+03 -.372E+02 0.430E+01 -.142E+02 0.195E-02 0.455E-02 0.137E-02 -.228E+02 0.114E+03 -.150E+03 0.600E+02 -.110E+03 0.164E+03 -.372E+02 -.430E+01 -.142E+02 0.195E-02 -.455E-02 0.137E-02 0.228E+02 0.114E+03 0.150E+03 -.600E+02 -.110E+03 -.164E+03 0.372E+02 -.430E+01 0.142E+02 -.195E-02 -.455E-02 -.137E-02 0.129E+01 0.744E+02 0.108E+03 -.320E+02 -.519E+02 -.119E+03 0.307E+02 -.225E+02 0.117E+02 0.196E-02 0.112E-01 0.613E-03 -.129E+01 0.744E+02 -.108E+03 0.320E+02 -.519E+02 0.119E+03 -.307E+02 -.225E+02 -.117E+02 -.196E-02 0.112E-01 -.612E-03 -.129E+01 -.744E+02 -.108E+03 0.320E+02 0.519E+02 0.119E+03 -.307E+02 0.225E+02 -.117E+02 -.196E-02 -.112E-01 -.613E-03 0.129E+01 -.744E+02 0.108E+03 -.320E+02 0.519E+02 -.119E+03 0.307E+02 0.225E+02 0.117E+02 0.196E-02 -.112E-01 0.612E-03 -.237E+02 0.250E+02 -.264E+02 0.452E+02 -.223E+01 0.386E+02 -.217E+02 -.226E+02 -.122E+02 0.182E-02 0.539E-02 0.627E-03 0.237E+02 0.250E+02 0.264E+02 -.452E+02 -.223E+01 -.386E+02 0.217E+02 -.226E+02 0.122E+02 -.182E-02 0.539E-02 -.627E-03 0.237E+02 -.250E+02 0.264E+02 -.452E+02 0.223E+01 -.386E+02 0.217E+02 0.226E+02 0.122E+02 -.182E-02 -.539E-02 -.627E-03 -.237E+02 -.250E+02 -.264E+02 0.452E+02 0.223E+01 0.386E+02 -.217E+02 0.226E+02 -.122E+02 0.182E-02 -.539E-02 0.627E-03 0.452E+02 -.124E-04 -.503E+02 -.738E+02 0.226E-11 0.274E+02 0.285E+02 0.000E+00 0.230E+02 -.815E-02 -.453E-07 0.406E-03 -.452E+02 0.124E-04 0.503E+02 0.738E+02 -.815E-11 -.274E+02 -.285E+02 0.000E+00 -.230E+02 0.815E-02 0.453E-07 -.406E-03 -.761E+02 -.774E-05 -.144E+02 0.847E+02 -.336E-13 0.138E+02 -.807E+01 0.000E+00 0.701E+00 0.779E-03 -.421E-07 -.378E-03 0.761E+02 0.774E-05 0.144E+02 -.847E+02 0.588E-12 -.138E+02 0.807E+01 0.000E+00 -.701E+00 -.779E-03 0.421E-07 0.378E-03 0.900E+01 -.106E-05 -.974E+02 -.105E+02 0.488E-13 0.106E+03 0.146E+01 0.339E-20 -.829E+01 -.995E-04 -.712E-07 0.136E-03 -.900E+01 0.106E-05 0.974E+02 0.105E+02 0.346E-12 -.106E+03 -.146E+01 -.339E-20 0.829E+01 0.995E-04 0.712E-07 -.136E-03 -.517E+02 0.361E-05 -.435E+02 0.583E+02 0.153E-12 0.468E+02 -.662E+01 0.000E+00 -.329E+01 -.126E-02 -.461E-08 -.106E-03 0.517E+02 -.361E-05 0.435E+02 -.583E+02 -.118E-11 -.468E+02 0.662E+01 0.000E+00 0.329E+01 0.126E-02 0.461E-08 0.106E-03 0.524E+02 0.183E-05 -.855E+02 -.579E+02 -.583E-12 0.918E+02 0.568E+01 -.212E-21 -.619E+01 -.153E-03 -.243E-07 0.101E-03 -.524E+02 -.183E-05 0.855E+02 0.579E+02 -.120E-12 -.918E+02 -.568E+01 0.212E-21 0.619E+01 0.153E-03 0.243E-07 -.101E-03 -.353E+02 0.277E+02 -.484E+02 0.397E+02 -.297E+02 0.536E+02 -.437E+01 0.194E+01 -.512E+01 0.770E-03 0.274E-03 0.331E-03 0.353E+02 0.277E+02 0.484E+02 -.397E+02 -.297E+02 -.536E+02 0.437E+01 0.194E+01 0.512E+01 -.770E-03 0.274E-03 -.331E-03 0.353E+02 -.277E+02 0.484E+02 -.397E+02 0.297E+02 -.536E+02 0.437E+01 -.194E+01 0.512E+01 -.770E-03 -.274E-03 -.331E-03 -.353E+02 -.277E+02 -.484E+02 0.397E+02 0.297E+02 0.536E+02 -.437E+01 -.194E+01 -.512E+01 0.770E-03 -.274E-03 0.331E-03 0.396E+02 0.648E+02 0.200E+02 -.437E+02 -.708E+02 -.221E+02 0.406E+01 0.609E+01 0.217E+01 0.699E-03 0.949E-03 0.326E-03 -.396E+02 0.648E+02 -.200E+02 0.437E+02 -.708E+02 0.221E+02 -.406E+01 0.609E+01 -.217E+01 -.699E-03 0.949E-03 -.326E-03 -.396E+02 -.648E+02 -.200E+02 0.437E+02 0.708E+02 0.221E+02 -.406E+01 -.609E+01 -.217E+01 -.699E-03 -.949E-03 -.326E-03 0.396E+02 -.648E+02 0.200E+02 -.437E+02 0.708E+02 -.221E+02 0.406E+01 -.609E+01 0.217E+01 0.699E-03 -.949E-03 0.326E-03 -.597E+02 -.176E+02 0.527E+02 0.665E+02 0.170E+02 -.570E+02 -.672E+01 0.671E+00 0.432E+01 -.782E-03 0.773E-03 -.278E-04 0.597E+02 -.176E+02 -.527E+02 -.665E+02 0.170E+02 0.570E+02 0.672E+01 0.671E+00 -.432E+01 0.782E-03 0.773E-03 0.278E-04 0.597E+02 0.176E+02 -.527E+02 -.665E+02 -.170E+02 0.570E+02 0.672E+01 -.671E+00 -.432E+01 0.782E-03 -.773E-03 0.278E-04 -.597E+02 0.176E+02 0.527E+02 0.665E+02 -.170E+02 -.570E+02 -.672E+01 -.671E+00 0.432E+01 -.782E-03 -.773E-03 -.278E-04 -.260E+02 -.443E+02 -.221E+02 0.280E+02 0.475E+02 0.286E+02 -.203E+01 -.329E+01 -.665E+01 -.415E-03 0.438E-03 -.358E-03 0.260E+02 -.443E+02 0.221E+02 -.280E+02 0.475E+02 -.286E+02 0.203E+01 -.329E+01 0.665E+01 0.415E-03 0.438E-03 0.358E-03 0.260E+02 0.443E+02 0.221E+02 -.280E+02 -.475E+02 -.286E+02 0.203E+01 0.329E+01 0.665E+01 0.415E-03 -.438E-03 0.358E-03 -.260E+02 0.443E+02 -.221E+02 0.280E+02 -.475E+02 0.286E+02 -.203E+01 0.329E+01 -.665E+01 -.415E-03 -.438E-03 -.358E-03 -.620E+02 0.326E+02 0.517E+02 0.685E+02 -.345E+02 -.566E+02 -.646E+01 0.184E+01 0.485E+01 0.227E-03 0.171E-02 0.173E-03 0.620E+02 0.326E+02 -.517E+02 -.685E+02 -.345E+02 0.566E+02 0.646E+01 0.184E+01 -.485E+01 -.227E-03 0.171E-02 -.173E-03 0.620E+02 -.326E+02 -.517E+02 -.685E+02 0.345E+02 0.566E+02 0.646E+01 -.184E+01 -.485E+01 -.227E-03 -.171E-02 -.173E-03 -.620E+02 -.326E+02 0.517E+02 0.685E+02 0.345E+02 -.566E+02 -.646E+01 -.184E+01 0.485E+01 0.227E-03 -.171E-02 0.173E-03 -.105E+02 0.529E+02 -.296E+02 0.108E+02 -.578E+02 0.364E+02 -.235E+00 0.482E+01 -.668E+01 0.451E-03 0.147E-02 0.257E-03 0.105E+02 0.529E+02 0.296E+02 -.108E+02 -.578E+02 -.364E+02 0.235E+00 0.482E+01 0.668E+01 -.451E-03 0.147E-02 -.257E-03 0.105E+02 -.529E+02 0.296E+02 -.108E+02 0.578E+02 -.364E+02 0.235E+00 -.482E+01 0.668E+01 -.451E-03 -.147E-02 -.257E-03 -.105E+02 -.529E+02 -.296E+02 0.108E+02 0.578E+02 0.364E+02 -.235E+00 -.482E+01 -.668E+01 0.451E-03 -.147E-02 0.257E-03 -.563E+01 0.796E+02 -.137E+01 0.646E+01 -.875E+02 0.557E+00 -.847E+00 0.776E+01 0.777E+00 0.786E-03 0.943E-03 0.748E-04 0.563E+01 0.796E+02 0.137E+01 -.646E+01 -.875E+02 -.557E+00 0.847E+00 0.776E+01 -.777E+00 -.786E-03 0.943E-03 -.748E-04 0.563E+01 -.796E+02 0.137E+01 -.646E+01 0.875E+02 -.557E+00 0.847E+00 -.776E+01 -.777E+00 -.786E-03 -.943E-03 -.748E-04 -.563E+01 -.796E+02 -.137E+01 0.646E+01 0.875E+02 0.557E+00 -.847E+00 -.776E+01 0.777E+00 0.786E-03 -.943E-03 0.748E-04 0.462E+02 -.110E+02 0.189E+02 -.531E+02 0.127E+02 -.224E+02 0.688E+01 -.170E+01 0.348E+01 0.137E-06 0.128E-02 -.322E-04 -.462E+02 -.110E+02 -.189E+02 0.531E+02 0.127E+02 0.224E+02 -.688E+01 -.170E+01 -.348E+01 -.719E-07 0.128E-02 0.321E-04 -.462E+02 0.110E+02 -.189E+02 0.531E+02 -.127E+02 0.224E+02 -.688E+01 0.170E+01 -.348E+01 -.137E-06 -.128E-02 0.322E-04 0.462E+02 0.110E+02 0.189E+02 -.531E+02 -.127E+02 -.224E+02 0.688E+01 0.170E+01 0.348E+01 0.719E-07 -.128E-02 -.321E-04 -.580E+02 -.641E-05 0.141E+02 0.652E+02 0.536E-12 -.165E+02 -.715E+01 0.000E+00 0.231E+01 -.134E-02 -.467E-08 0.981E-04 0.580E+02 0.641E-05 -.141E+02 -.652E+02 -.436E-12 0.165E+02 0.715E+01 0.000E+00 -.231E+01 0.134E-02 0.467E-08 -.981E-04 0.141E+02 -.154E-05 -.784E+02 -.145E+02 0.162E-12 0.863E+02 0.367E+00 0.000E+00 -.802E+01 -.127E-02 0.135E-08 0.457E-03 -.141E+02 0.154E-05 0.784E+02 0.145E+02 -.989E-12 -.863E+02 -.367E+00 0.000E+00 0.802E+01 0.127E-02 -.135E-08 -.457E-03 ----------------------------------------------------------------------------------------------- -.132E-09 -.214E-09 0.461E-10 -.380E-12 -.678E-13 -.142E-12 0.195E-13 -.173E-13 0.178E-14 0.127E-11 0.735E-11 0.505E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39434 0.00000 3.90612 -0.035889 0.000000 0.023204 5.42730 0.00000 5.40156 0.035889 0.000000 -0.023204 2.86172 0.00000 8.65674 0.038959 0.000000 0.003459 15.95993 0.00000 0.65095 -0.038959 0.000000 -0.003459 22.81924 4.91120 7.79469 0.018615 0.013303 -0.028969 15.72733 4.91120 1.31941 -0.018615 0.013303 0.028969 5.86487 3.05560 1.41620 -0.018615 -0.013303 0.028969 12.95678 3.05560 7.89148 0.018615 -0.013303 -0.028969 9.41082 0.00000 4.65384 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.47959 3.98340 4.70224 0.000000 0.000000 0.000000 14.34206 3.98340 4.60544 0.000000 0.000000 0.000000 19.51975 3.99726 2.18063 0.008491 -0.015817 0.077826 19.02682 3.99726 6.93347 -0.008491 -0.015817 -0.077826 9.16436 3.96954 7.03026 -0.008491 0.015817 -0.077826 9.65729 3.96954 2.27742 0.008491 0.015817 0.077826 21.18245 5.26073 4.71165 -0.033302 -0.043408 -0.041216 17.36413 5.26073 4.40244 0.033302 -0.043408 0.041216 7.50166 2.70608 4.49924 0.033302 0.043408 0.041216 11.31998 2.70608 4.80845 -0.033302 0.043408 -0.041216 16.91729 2.71765 9.21230 0.156837 -0.284620 -0.119877 21.62928 2.71765 -0.09820 -0.156837 -0.284620 0.119877 11.76682 5.24915 -0.00141 -0.156837 0.284620 0.119877 7.05483 5.24915 9.30909 0.156837 0.284620 -0.119877 3.86029 0.00000 2.41401 0.093252 0.000000 0.025935 14.96136 0.00000 6.89368 -0.093252 0.000000 -0.025935 2.11554 0.00000 5.51889 0.004028 0.000000 0.044355 16.70611 0.00000 3.78879 -0.004028 0.000000 -0.044355 23.24942 6.17510 1.09469 -0.006350 0.016353 0.002258 15.29715 6.17510 8.01940 0.006350 0.016353 -0.002258 5.43469 1.79170 8.11620 0.006350 -0.016353 -0.002258 13.38696 1.79170 1.19149 -0.006350 -0.016353 0.002258 20.27284 3.82713 8.53352 -0.099672 0.187859 -0.144933 18.27374 3.82713 0.58057 0.099672 0.187859 0.144933 8.41127 4.13967 0.67736 0.099672 -0.187859 0.144933 10.41037 4.13967 8.63032 -0.099672 -0.187859 -0.144933 20.79090 4.14761 3.82894 -0.020620 -0.033447 -0.142854 17.75567 4.14761 5.28516 0.020620 -0.033447 0.142854 7.89321 3.81920 5.38195 0.020620 0.033447 0.142854 10.92844 3.81920 3.92573 -0.020620 0.033447 -0.142854 20.59457 5.07508 6.05032 -0.078211 0.029839 0.103700 17.95200 5.07508 3.06377 0.078211 0.029839 -0.103700 8.08954 2.89172 3.16057 0.078211 -0.029839 -0.103700 10.73211 2.89172 6.14712 -0.078211 -0.029839 0.103700 20.74179 6.56369 4.10497 -0.095035 0.061346 -0.019384 17.80478 6.56369 5.00913 0.095035 0.061346 0.019384 7.94232 1.40311 5.10592 0.095035 -0.061346 0.019384 10.87933 1.40311 4.20176 -0.095035 -0.061346 -0.019384 20.19805 1.41640 8.84231 0.083790 0.127761 -0.014320 18.34852 1.41640 0.27179 -0.083790 0.127761 0.014320 8.48606 6.55040 0.36858 -0.083790 -0.127761 0.014320 10.33559 6.55040 8.93910 0.083790 -0.127761 -0.014320 21.08750 2.91949 1.27921 0.054528 0.056070 -0.026933 17.45907 2.91949 7.83488 -0.054528 0.056070 0.026933 7.59661 5.04731 7.93168 -0.054528 -0.056070 0.026933 11.22504 5.04731 1.37601 0.054528 -0.056070 -0.026933 22.66412 5.35000 4.83141 0.182544 -0.044325 0.005415 15.88245 5.35000 4.28269 -0.182544 -0.044325 -0.005415 6.01999 2.61681 4.37948 -0.182544 0.044325 -0.005415 12.80166 2.61681 4.92820 0.182544 0.044325 0.005415 3.36915 2.65196 0.11610 0.162069 -0.003084 -0.014712 15.45249 2.65196 9.19158 -0.162069 -0.003084 0.014712 25.31496 5.31485 9.09479 -0.162069 0.003084 0.014712 13.23162 5.31485 0.01930 0.162069 0.003084 -0.014712 0.78245 0.00000 1.99623 -0.366997 0.000000 -0.174672 18.03920 0.00000 7.31145 0.366997 0.000000 0.174672 9.95144 0.00000 6.59075 -0.080525 0.000000 0.116239 8.87021 0.00000 2.71693 0.080525 0.000000 -0.116239 3.55749 2.71139 6.05722 -0.060429 -0.043821 -0.058892 15.26415 2.71139 3.25046 0.060429 -0.043821 0.058892 25.12662 5.25541 3.15367 0.060429 0.043821 0.058892 13.41996 5.25541 5.96042 -0.060429 0.043821 -0.058892 20.25282 5.80183 1.49358 -0.030677 0.055797 0.054505 18.29375 5.80183 7.62051 0.030677 0.055797 -0.054505 8.43129 2.16498 7.71731 0.030677 -0.055797 -0.054505 10.39036 2.16498 1.59038 -0.030677 -0.055797 0.054505 19.51598 2.14862 6.10158 0.048695 0.071596 0.024158 19.03060 2.14862 3.01251 -0.048695 0.071596 -0.024158 9.16813 5.81818 3.10931 -0.048695 -0.071596 -0.024158 9.65351 5.81818 6.19838 0.048695 -0.071596 0.024158 3.58786 2.97836 3.15434 -0.120782 0.197695 -0.009024 15.23378 2.97836 6.15334 0.120782 0.197695 0.009024 25.09625 4.98844 6.05655 0.120782 -0.197695 0.009024 13.45033 4.98844 3.05755 -0.120782 -0.197695 -0.009024 12.18009 0.00000 7.97981 -0.083079 0.000000 0.116799 6.64156 0.00000 1.32787 0.083079 0.000000 -0.116799 1.75873 0.00000 1.92557 0.436876 0.000000 0.093717 17.06292 0.00000 7.38212 -0.436876 0.000000 -0.093717 0.61951 0.00000 2.95600 -0.048830 0.000000 0.067447 18.20214 0.00000 6.35168 0.048830 0.000000 -0.067447 10.83897 0.00000 7.04848 0.007408 0.000000 -0.005239 7.98268 0.00000 2.25920 -0.007408 0.000000 0.005239 9.29847 0.00000 7.31161 0.111544 0.000000 0.043053 9.52318 0.00000 1.99607 -0.111544 0.000000 -0.043053 4.17970 2.40744 6.78693 0.026102 -0.019174 0.059067 14.64194 2.40744 2.52076 -0.026102 -0.019174 -0.059067 24.50441 5.55936 2.42396 -0.026102 0.019174 -0.059067 14.04217 5.55936 6.69013 0.026102 0.019174 0.059067 3.04491 1.90613 5.78558 -0.004236 0.100416 -0.000324 15.77674 1.90613 3.52211 0.004236 0.100416 0.000324 25.63920 6.06067 3.42531 0.004236 -0.100416 0.000324 12.90737 6.06067 5.68878 -0.004236 -0.100416 -0.000324 21.08977 5.72106 0.98191 0.074474 0.018935 0.013399 17.45680 5.72106 8.13219 -0.074474 0.018935 -0.013399 7.59434 2.24574 8.22898 -0.074474 -0.018935 -0.013399 11.22731 2.24574 1.07870 0.074474 -0.018935 0.013399 20.53580 6.22152 2.34818 -0.057142 -0.021089 -0.133861 18.01078 6.22152 6.76592 0.057142 -0.021089 0.133861 8.14831 1.74528 6.86271 0.057142 0.021089 0.133861 10.67333 1.74528 2.44497 -0.057142 0.021089 -0.133861 20.29081 1.92375 5.55030 -0.002631 0.033032 -0.050767 18.25576 1.92375 3.56379 0.002631 0.033032 0.050767 8.39330 6.04305 3.66059 0.002631 -0.033032 0.050767 10.42835 6.04305 5.64710 -0.002631 -0.033032 -0.050767 19.56739 1.56652 6.88744 0.129815 -0.035951 0.120784 18.97919 1.56652 2.22666 -0.129815 -0.035951 -0.120784 9.11672 6.40028 2.32345 -0.129815 0.035951 -0.120784 9.70492 6.40028 6.98423 0.129815 0.035951 0.120784 3.68622 2.00297 3.05218 0.015200 -0.156478 -0.019458 15.13543 2.00297 6.25550 -0.015200 -0.156478 0.019458 24.99789 5.96383 6.15871 -0.015200 0.156478 0.019458 13.54868 5.96383 2.95539 0.015200 0.156478 -0.019458 22.44862 3.17802 2.52195 0.082783 -0.001724 0.017588 16.09795 3.17802 6.59214 -0.082783 -0.001724 -0.017588 6.23549 4.78878 6.68893 -0.082783 0.001724 -0.017588 12.58616 4.78878 2.61875 0.082783 0.001724 0.017588 13.13149 0.00000 7.70092 0.044460 0.000000 -0.073635 5.69016 0.00000 1.60676 -0.044460 0.000000 0.073635 12.15974 0.00000 8.96417 -0.044964 0.000000 -0.130257 6.66191 0.00000 0.34351 0.044964 0.000000 0.130257 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7606694074 eV energy without entropy= -688.7606694074 energy(sigma->0) = -688.76066941 d Force = 0.1355060E-01[-0.111E-01, 0.382E-01] d Energy = 0.1193118E-01 0.162E-02 d Force =-0.7059199E+01[-0.655E+01,-0.756E+01] d Ewald =-0.1934507E+01-0.512E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3708510E-02 (-0.1609444E+00) number of electron 560.0000027 magnetization augmentation part 35.1448772 magnetization free energy = -0.676113278198E+03 energy without entropy= -0.676113278198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2962373E-02 (-0.3425676E-02) number of electron 560.0000027 magnetization augmentation part 35.1399371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0742 1.0742 free energy = -0.676116240571E+03 energy without entropy= -0.676116240571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1470912E-03 (-0.9920402E-04) number of electron 560.0000027 magnetization augmentation part 35.1372559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 1.0658 1.7324 free energy = -0.676116093480E+03 energy without entropy= -0.676116093480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1771656E-04 (-0.3499163E-04) number of electron 560.0000027 magnetization augmentation part 35.1374429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4855 2.3374 1.0596 1.0596 free energy = -0.676116111196E+03 energy without entropy= -0.676116111196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3695139E-05 (-0.5551972E-05) number of electron 560.0000027 magnetization augmentation part 35.1374429 magnetization free energy = -0.676116114891E+03 energy without entropy= -0.676116114891E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3705 2 -35.3705 3 -35.0242 4 -35.0242 5 -34.8539 6 -34.8539 7 -34.8539 8 -34.8539 9 -38.8192 10 -39.1230 11 -38.8550 12 -38.8550 13 -38.8743 14 -38.8743 15 -38.8743 16 -38.8743 17 -94.9781 18 -94.9781 19 -94.9781 20 -94.9781 21 -94.7347 22 -94.7347 23 -94.7347 24 -94.7347 25 -93.7199 26 -93.7199 27 -93.4163 28 -93.4163 29 -93.1044 30 -93.1044 31 -93.1044 32 -93.1044 33 -74.3392 34 -74.3392 35 -74.3392 36 -74.3392 37 -74.4515 38 -74.4515 39 -74.4515 40 -74.4515 41 -74.5008 42 -74.5008 43 -74.5008 44 -74.5008 45 -74.6730 46 -74.6730 47 -74.6730 48 -74.6730 49 -74.4550 50 -74.4550 51 -74.4550 52 -74.4550 53 -74.3791 54 -74.3791 55 -74.3791 56 -74.3791 57 -74.5789 58 -74.5789 59 -74.5789 60 -74.5789 61 -74.0661 62 -74.0661 63 -74.0661 64 -74.0661 65 -75.2262 66 -75.2262 67 -74.6519 68 -74.6519 69 -74.9780 70 -74.9780 71 -74.9780 72 -74.9780 73 -74.7563 74 -74.7563 75 -74.7563 76 -74.7563 77 -75.1298 78 -75.1298 79 -75.1298 80 -75.1298 81 -74.9494 82 -74.9494 83 -74.9494 84 -74.9494 85 -74.8175 86 -74.8175 87 -38.6986 88 -38.6986 89 -39.0943 90 -39.0943 91 -37.8064 92 -37.8064 93 -38.7078 94 -38.7078 95 -38.1030 96 -38.1030 97 -38.1030 98 -38.1030 99 -38.4931 100 -38.4931 101 -38.4931 102 -38.4931 103 -38.2318 104 -38.2317 105 -38.2318 106 -38.2317 107 -38.3024 108 -38.3025 109 -38.3024 110 -38.3025 111 -38.7744 112 -38.7744 113 -38.7744 114 -38.7744 115 -38.7602 116 -38.7603 117 -38.7602 118 -38.7603 119 -38.4764 120 -38.4764 121 -38.4764 122 -38.4764 123 -38.2445 124 -38.2445 125 -38.2445 126 -38.2445 127 -38.3345 128 -38.3345 129 -38.4326 130 -38.4326 E-fermi : -0.0785 XC(G=0): -8.6530 alpha+bet : -7.8966 Fermi energy: -0.0784599201 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0926 2.00000 2 -28.0926 2.00000 3 -27.7616 2.00000 4 -27.7616 2.00000 5 -27.5892 2.00000 6 -27.5891 2.00000 7 -27.5817 2.00000 8 -27.5816 2.00000 9 -23.4665 2.00000 10 -23.4566 2.00000 11 -23.4054 2.00000 12 -23.4018 2.00000 13 -23.1862 2.00000 14 -23.1791 2.00000 15 -23.1170 2.00000 16 -23.1113 2.00000 17 -20.0837 2.00000 18 -20.0524 2.00000 19 -19.8804 2.00000 20 -19.8334 2.00000 21 -19.7664 2.00000 22 -19.7639 2.00000 23 -19.7524 2.00000 24 -19.7382 2.00000 25 -19.7125 2.00000 26 -19.6987 2.00000 27 -19.6451 2.00000 28 -19.6435 2.00000 29 -19.5910 2.00000 30 -19.5907 2.00000 31 -19.5752 2.00000 32 -19.5414 2.00000 33 -19.5324 2.00000 34 -19.5254 2.00000 35 -19.5152 2.00000 36 -19.5121 2.00000 37 -19.3046 2.00000 38 -19.2723 2.00000 39 -19.2267 2.00000 40 -19.2226 2.00000 41 -19.1989 2.00000 42 -19.1842 2.00000 43 -19.1808 2.00000 44 -19.1670 2.00000 45 -19.1663 2.00000 46 -19.1618 2.00000 47 -19.0886 2.00000 48 -19.0729 2.00000 49 -19.0685 2.00000 50 -19.0277 2.00000 51 -19.0190 2.00000 52 -18.9795 2.00000 53 -18.9751 2.00000 54 -18.9723 2.00000 55 -18.9326 2.00000 56 -18.9132 2.00000 57 -18.9127 2.00000 58 -18.9093 2.00000 59 -18.8934 2.00000 60 -18.8591 2.00000 61 -18.8224 2.00000 62 -18.7877 2.00000 63 -13.3936 2.00000 64 -13.3917 2.00000 65 -12.9874 2.00000 66 -12.9865 2.00000 67 -12.8668 2.00000 68 -12.8640 2.00000 69 -12.7383 2.00000 70 -12.7344 2.00000 71 -11.6108 2.00000 72 -11.6107 2.00000 73 -11.5930 2.00000 74 -11.5911 2.00000 75 -11.5633 2.00000 76 -11.5632 2.00000 77 -11.2984 2.00000 78 -11.2979 2.00000 79 -11.2663 2.00000 80 -11.2620 2.00000 81 -11.2525 2.00000 82 -11.2510 2.00000 83 -11.1782 2.00000 84 -11.1702 2.00000 85 -11.1381 2.00000 86 -11.1316 2.00000 87 -11.1076 2.00000 88 -11.1041 2.00000 89 -11.0849 2.00000 90 -11.0809 2.00000 91 -11.0808 2.00000 92 -11.0785 2.00000 93 -11.0642 2.00000 94 -11.0636 2.00000 95 -9.4624 2.00000 96 -9.2841 2.00000 97 -9.2653 2.00000 98 -9.1426 2.00000 99 -9.0752 2.00000 100 -8.8627 2.00000 101 -8.8552 2.00000 102 -8.6873 2.00000 103 -8.0849 2.00000 104 -7.9932 2.00000 105 -7.7305 2.00000 106 -7.7222 2.00000 107 -7.7183 2.00000 108 -7.6837 2.00000 109 -7.5982 2.00000 110 -7.5829 2.00000 111 -7.5221 2.00000 112 -7.4940 2.00000 113 -7.4750 2.00000 114 -7.4335 2.00000 115 -7.4288 2.00000 116 -7.4243 2.00000 117 -7.3835 2.00000 118 -7.3822 2.00000 119 -7.3364 2.00000 120 -7.3171 2.00000 121 -7.3149 2.00000 122 -7.2335 2.00000 123 -7.2215 2.00000 124 -7.0893 2.00000 125 -7.0294 2.00000 126 -7.0132 2.00000 127 -6.9755 2.00000 128 -6.9000 2.00000 129 -6.7988 2.00000 130 -6.7706 2.00000 131 -6.6423 2.00000 132 -6.6268 2.00000 133 -6.6176 2.00000 134 -6.6125 2.00000 135 -6.5758 2.00000 136 -6.5013 2.00000 137 -6.4259 2.00000 138 -6.4092 2.00000 139 -6.3587 2.00000 140 -6.2667 2.00000 141 -6.2616 2.00000 142 -6.2217 2.00000 143 -6.1199 2.00000 144 -6.1088 2.00000 145 -5.9855 2.00000 146 -5.9752 2.00000 147 -5.7723 2.00000 148 -5.7254 2.00000 149 -5.3299 2.00000 150 -5.2924 2.00000 151 -5.1144 2.00000 152 -5.0740 2.00000 153 -5.0326 2.00000 154 -4.9763 2.00000 155 -4.9324 2.00000 156 -4.8429 2.00000 157 -4.8304 2.00000 158 -4.6740 2.00000 159 -4.6450 2.00000 160 -4.5732 2.00000 161 -4.5164 2.00000 162 -4.4506 2.00000 163 -4.3880 2.00000 164 -4.3805 2.00000 165 -4.3536 2.00000 166 -4.3226 2.00000 167 -4.1533 2.00000 168 -4.1473 2.00000 169 -3.7893 2.00000 170 -3.7412 2.00000 171 -3.7116 2.00000 172 -3.6373 2.00000 173 -3.5863 2.00000 174 -3.5671 2.00000 175 -3.5551 2.00000 176 -3.5106 2.00000 177 -3.5012 2.00000 178 -3.4910 2.00000 179 -3.4414 2.00000 180 -3.3927 2.00000 181 -3.3457 2.00000 182 -3.3317 2.00000 183 -3.3060 2.00000 184 -3.2606 2.00000 185 -3.2216 2.00000 186 -3.2109 2.00000 187 -3.1982 2.00000 188 -3.1831 2.00000 189 -3.1424 2.00000 190 -3.1256 2.00000 191 -3.0444 2.00000 192 -3.0256 2.00000 193 -2.9781 2.00000 194 -2.9641 2.00000 195 -2.9391 2.00000 196 -2.8723 2.00000 197 -2.8524 2.00000 198 -2.8518 2.00000 199 -2.8291 2.00000 200 -2.7972 2.00000 201 -2.7832 2.00000 202 -2.6930 2.00000 203 -2.6386 2.00000 204 -2.6208 2.00000 205 -2.6168 2.00000 206 -2.5986 2.00000 207 -2.5517 2.00000 208 -2.5381 2.00000 209 -2.4306 2.00000 210 -2.3960 2.00000 211 -2.3333 2.00000 212 -2.2848 2.00000 213 -2.2798 2.00000 214 -2.2354 2.00000 215 -2.1754 2.00000 216 -2.1687 2.00000 217 -2.1542 2.00000 218 -2.1040 2.00000 219 -1.9806 2.00000 220 -1.9798 2.00000 221 -1.9591 2.00000 222 -1.9274 2.00000 223 -1.9088 2.00000 224 -1.7945 2.00000 225 -1.7767 2.00000 226 -1.7715 2.00000 227 -1.7451 2.00000 228 -1.7122 2.00000 229 -1.6543 2.00000 230 -1.6001 2.00000 231 -1.5857 2.00000 232 -1.5140 2.00000 233 -1.4877 2.00000 234 -1.4726 2.00000 235 -1.4663 2.00000 236 -1.3988 2.00000 237 -1.3161 2.00000 238 -1.3101 2.00000 239 -1.2824 2.00000 240 -1.2463 2.00000 241 -1.2197 2.00000 242 -1.2134 2.00000 243 -1.2106 2.00000 244 -1.2043 2.00000 245 -1.1895 2.00000 246 -1.1253 2.00000 247 -1.1245 2.00000 248 -1.1243 2.00000 249 -1.1223 2.00000 250 -1.0831 2.00000 251 -1.0555 2.00000 252 -1.0220 2.00000 253 -1.0014 2.00000 254 -0.9925 2.00000 255 -0.9751 2.00000 256 -0.9581 2.00000 257 -0.9354 2.00000 258 -0.9164 2.00000 259 -0.9090 2.00000 260 -0.8785 2.00000 261 -0.8692 2.00000 262 -0.8529 2.00000 263 -0.8445 2.00000 264 -0.8420 2.00000 265 -0.8419 2.00000 266 -0.8230 2.00000 267 -0.7834 2.00000 268 -0.7712 2.00000 269 -0.7547 2.00000 270 -0.7346 2.00000 271 -0.7308 2.00000 272 -0.7065 2.00000 273 -0.6741 2.00000 274 -0.6684 2.00000 275 -0.6017 2.00000 276 -0.5832 2.00000 277 -0.5770 2.00000 278 -0.5571 2.00000 279 -0.3813 2.00000 280 -0.3654 2.00000 281 4.6568 0.00000 282 5.8036 0.00000 283 5.9769 0.00000 284 6.4129 0.00000 285 6.4306 0.00000 286 6.5739 0.00000 287 6.6522 0.00000 288 6.6858 0.00000 289 6.8180 0.00000 290 6.8786 0.00000 291 7.0339 0.00000 292 7.0991 0.00000 293 7.1015 0.00000 294 7.1873 0.00000 295 7.2701 0.00000 296 7.3024 0.00000 297 7.3044 0.00000 298 7.4354 0.00000 299 7.4847 0.00000 300 7.6231 0.00000 301 7.6803 0.00000 302 7.6888 0.00000 303 7.7155 0.00000 304 7.7454 0.00000 305 7.8369 0.00000 306 7.8454 0.00000 307 7.8537 0.00000 308 7.8557 0.00000 309 7.9110 0.00000 310 7.9833 0.00000 311 8.0031 0.00000 312 8.0105 0.00000 313 8.0962 0.00000 314 8.0975 0.00000 315 8.1486 0.00000 316 8.1533 0.00000 317 8.1974 0.00000 318 8.2333 0.00000 319 8.2349 0.00000 320 8.2627 0.00000 321 8.2627 0.00000 322 8.2935 0.00000 323 8.3519 0.00000 324 8.3543 0.00000 325 8.4592 0.00000 326 8.4657 0.00000 327 8.5391 0.00000 328 8.5505 0.00000 329 8.5767 0.00000 330 8.6229 0.00000 331 8.6539 0.00000 332 8.6732 0.00000 333 8.7027 0.00000 334 8.7074 0.00000 335 8.7654 0.00000 336 8.7656 0.00000 337 8.7927 0.00000 338 8.8227 0.00000 339 8.8459 0.00000 340 8.8592 0.00000 341 8.8771 0.00000 342 8.8965 0.00000 343 8.9236 0.00000 344 9.0273 0.00000 345 9.0278 0.00000 346 9.0616 0.00000 347 9.0644 0.00000 348 9.0688 0.00000 349 9.1245 0.00000 350 9.1828 0.00000 351 9.2101 0.00000 352 9.2565 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0926 2.00000 2 -28.0926 2.00000 3 -27.7616 2.00000 4 -27.7616 2.00000 5 -27.5891 2.00000 6 -27.5891 2.00000 7 -27.5816 2.00000 8 -27.5816 2.00000 9 -23.4657 2.00000 10 -23.4574 2.00000 11 -23.4063 2.00000 12 -23.4009 2.00000 13 -23.1867 2.00000 14 -23.1785 2.00000 15 -23.1164 2.00000 16 -23.1119 2.00000 17 -20.0837 2.00000 18 -20.0524 2.00000 19 -19.8806 2.00000 20 -19.8347 2.00000 21 -19.7637 2.00000 22 -19.7605 2.00000 23 -19.7558 2.00000 24 -19.7310 2.00000 25 -19.7161 2.00000 26 -19.7033 2.00000 27 -19.6474 2.00000 28 -19.6445 2.00000 29 -19.5915 2.00000 30 -19.5912 2.00000 31 -19.5686 2.00000 32 -19.5446 2.00000 33 -19.5359 2.00000 34 -19.5200 2.00000 35 -19.5164 2.00000 36 -19.5119 2.00000 37 -19.3016 2.00000 38 -19.2747 2.00000 39 -19.2300 2.00000 40 -19.2196 2.00000 41 -19.2008 2.00000 42 -19.1874 2.00000 43 -19.1820 2.00000 44 -19.1693 2.00000 45 -19.1638 2.00000 46 -19.1590 2.00000 47 -19.0850 2.00000 48 -19.0741 2.00000 49 -19.0625 2.00000 50 -19.0345 2.00000 51 -19.0175 2.00000 52 -18.9807 2.00000 53 -18.9738 2.00000 54 -18.9735 2.00000 55 -18.9326 2.00000 56 -18.9133 2.00000 57 -18.9122 2.00000 58 -18.9089 2.00000 59 -18.8933 2.00000 60 -18.8592 2.00000 61 -18.8224 2.00000 62 -18.7879 2.00000 63 -13.3927 2.00000 64 -13.3926 2.00000 65 -12.9874 2.00000 66 -12.9866 2.00000 67 -12.8657 2.00000 68 -12.8652 2.00000 69 -12.7365 2.00000 70 -12.7360 2.00000 71 -11.6110 2.00000 72 -11.6107 2.00000 73 -11.5924 2.00000 74 -11.5917 2.00000 75 -11.5633 2.00000 76 -11.5632 2.00000 77 -11.2981 2.00000 78 -11.2981 2.00000 79 -11.2651 2.00000 80 -11.2642 2.00000 81 -11.2520 2.00000 82 -11.2512 2.00000 83 -11.1744 2.00000 84 -11.1742 2.00000 85 -11.1347 2.00000 86 -11.1346 2.00000 87 -11.1058 2.00000 88 -11.1058 2.00000 89 -11.0837 2.00000 90 -11.0833 2.00000 91 -11.0792 2.00000 92 -11.0791 2.00000 93 -11.0639 2.00000 94 -11.0639 2.00000 95 -9.4435 2.00000 96 -9.3391 2.00000 97 -9.2449 2.00000 98 -9.1226 2.00000 99 -9.0479 2.00000 100 -8.9307 2.00000 101 -8.8132 2.00000 102 -8.6961 2.00000 103 -8.0824 2.00000 104 -7.9937 2.00000 105 -7.7721 2.00000 106 -7.7132 2.00000 107 -7.6860 2.00000 108 -7.6779 2.00000 109 -7.5956 2.00000 110 -7.5934 2.00000 111 -7.5015 2.00000 112 -7.4931 2.00000 113 -7.4644 2.00000 114 -7.4501 2.00000 115 -7.4229 2.00000 116 -7.4169 2.00000 117 -7.3900 2.00000 118 -7.3698 2.00000 119 -7.3448 2.00000 120 -7.3379 2.00000 121 -7.2840 2.00000 122 -7.2473 2.00000 123 -7.1867 2.00000 124 -7.1017 2.00000 125 -7.0915 2.00000 126 -7.0136 2.00000 127 -6.9762 2.00000 128 -6.9464 2.00000 129 -6.7393 2.00000 130 -6.7235 2.00000 131 -6.7092 2.00000 132 -6.6328 2.00000 133 -6.6118 2.00000 134 -6.5811 2.00000 135 -6.5413 2.00000 136 -6.5014 2.00000 137 -6.4579 2.00000 138 -6.4274 2.00000 139 -6.3422 2.00000 140 -6.2861 2.00000 141 -6.2489 2.00000 142 -6.2242 2.00000 143 -6.1142 2.00000 144 -6.1109 2.00000 145 -5.9929 2.00000 146 -5.9656 2.00000 147 -5.7625 2.00000 148 -5.7355 2.00000 149 -5.3166 2.00000 150 -5.3020 2.00000 151 -5.1321 2.00000 152 -5.0645 2.00000 153 -5.0425 2.00000 154 -4.9797 2.00000 155 -4.8904 2.00000 156 -4.8764 2.00000 157 -4.7669 2.00000 158 -4.7342 2.00000 159 -4.6351 2.00000 160 -4.5887 2.00000 161 -4.4640 2.00000 162 -4.4509 2.00000 163 -4.4103 2.00000 164 -4.3907 2.00000 165 -4.3433 2.00000 166 -4.3400 2.00000 167 -4.1630 2.00000 168 -4.1416 2.00000 169 -3.8050 2.00000 170 -3.7516 2.00000 171 -3.6867 2.00000 172 -3.6187 2.00000 173 -3.5940 2.00000 174 -3.5742 2.00000 175 -3.5590 2.00000 176 -3.5481 2.00000 177 -3.4912 2.00000 178 -3.4813 2.00000 179 -3.4331 2.00000 180 -3.4182 2.00000 181 -3.3417 2.00000 182 -3.3406 2.00000 183 -3.2717 2.00000 184 -3.2662 2.00000 185 -3.2191 2.00000 186 -3.2016 2.00000 187 -3.1987 2.00000 188 -3.1687 2.00000 189 -3.1409 2.00000 190 -3.1337 2.00000 191 -3.0560 2.00000 192 -2.9962 2.00000 193 -2.9765 2.00000 194 -2.9408 2.00000 195 -2.9382 2.00000 196 -2.9192 2.00000 197 -2.8903 2.00000 198 -2.8690 2.00000 199 -2.8238 2.00000 200 -2.7834 2.00000 201 -2.7305 2.00000 202 -2.7095 2.00000 203 -2.6327 2.00000 204 -2.6168 2.00000 205 -2.6068 2.00000 206 -2.5990 2.00000 207 -2.5537 2.00000 208 -2.5382 2.00000 209 -2.4344 2.00000 210 -2.3967 2.00000 211 -2.3193 2.00000 212 -2.3117 2.00000 213 -2.2487 2.00000 214 -2.2356 2.00000 215 -2.1712 2.00000 216 -2.1678 2.00000 217 -2.1581 2.00000 218 -2.0801 2.00000 219 -2.0757 2.00000 220 -2.0089 2.00000 221 -1.9238 2.00000 222 -1.9096 2.00000 223 -1.8488 2.00000 224 -1.8253 2.00000 225 -1.7843 2.00000 226 -1.7788 2.00000 227 -1.7364 2.00000 228 -1.7252 2.00000 229 -1.6436 2.00000 230 -1.5969 2.00000 231 -1.5921 2.00000 232 -1.4974 2.00000 233 -1.4917 2.00000 234 -1.4844 2.00000 235 -1.4272 2.00000 236 -1.4260 2.00000 237 -1.3210 2.00000 238 -1.2729 2.00000 239 -1.2704 2.00000 240 -1.2566 2.00000 241 -1.2508 2.00000 242 -1.2165 2.00000 243 -1.2102 2.00000 244 -1.2038 2.00000 245 -1.1663 2.00000 246 -1.1534 2.00000 247 -1.1472 2.00000 248 -1.1207 2.00000 249 -1.1066 2.00000 250 -1.0914 2.00000 251 -1.0352 2.00000 252 -1.0327 2.00000 253 -1.0104 2.00000 254 -0.9984 2.00000 255 -0.9755 2.00000 256 -0.9713 2.00000 257 -0.9389 2.00000 258 -0.9096 2.00000 259 -0.9004 2.00000 260 -0.8853 2.00000 261 -0.8777 2.00000 262 -0.8407 2.00000 263 -0.8355 2.00000 264 -0.8226 2.00000 265 -0.8201 2.00000 266 -0.7900 2.00000 267 -0.7878 2.00000 268 -0.7871 2.00000 269 -0.7806 2.00000 270 -0.7555 2.00000 271 -0.7191 2.00000 272 -0.7186 2.00000 273 -0.6913 2.00000 274 -0.6720 2.00000 275 -0.6176 2.00000 276 -0.5770 2.00000 277 -0.5704 2.00000 278 -0.5254 2.00000 279 -0.3882 2.00000 280 -0.3779 2.00000 281 5.0096 0.00000 282 5.1852 0.00000 283 6.0971 0.00000 284 6.2276 0.00000 285 6.5835 0.00000 286 6.5839 0.00000 287 6.6491 0.00000 288 6.6829 0.00000 289 6.8562 0.00000 290 6.9261 0.00000 291 7.1128 0.00000 292 7.1254 0.00000 293 7.2361 0.00000 294 7.2508 0.00000 295 7.2929 0.00000 296 7.3202 0.00000 297 7.3660 0.00000 298 7.4872 0.00000 299 7.5005 0.00000 300 7.5482 0.00000 301 7.6548 0.00000 302 7.6842 0.00000 303 7.7038 0.00000 304 7.7458 0.00000 305 7.7774 0.00000 306 7.7880 0.00000 307 7.8639 0.00000 308 7.8970 0.00000 309 7.9000 0.00000 310 7.9302 0.00000 311 7.9601 0.00000 312 8.0205 0.00000 313 8.0384 0.00000 314 8.0993 0.00000 315 8.1010 0.00000 316 8.1453 0.00000 317 8.1669 0.00000 318 8.1806 0.00000 319 8.2381 0.00000 320 8.2744 0.00000 321 8.2943 0.00000 322 8.3184 0.00000 323 8.3945 0.00000 324 8.4055 0.00000 325 8.4339 0.00000 326 8.4680 0.00000 327 8.4927 0.00000 328 8.5099 0.00000 329 8.5373 0.00000 330 8.5668 0.00000 331 8.6029 0.00000 332 8.6455 0.00000 333 8.6623 0.00000 334 8.6966 0.00000 335 8.7362 0.00000 336 8.7560 0.00000 337 8.7714 0.00000 338 8.8075 0.00000 339 8.8814 0.00000 340 8.8950 0.00000 341 8.9498 0.00000 342 8.9529 0.00000 343 8.9776 0.00000 344 8.9973 0.00000 345 9.0118 0.00000 346 9.0198 0.00000 347 9.0939 0.00000 348 9.1653 0.00000 349 9.1749 0.00000 350 9.1915 0.00000 351 9.2099 0.00000 352 9.2337 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0926 2.00000 2 -28.0926 2.00000 3 -27.7616 2.00000 4 -27.7616 2.00000 5 -27.5892 2.00000 6 -27.5891 2.00000 7 -27.5817 2.00000 8 -27.5816 2.00000 9 -23.4649 2.00000 10 -23.4583 2.00000 11 -23.4072 2.00000 12 -23.4000 2.00000 13 -23.1873 2.00000 14 -23.1780 2.00000 15 -23.1159 2.00000 16 -23.1125 2.00000 17 -20.0839 2.00000 18 -20.0524 2.00000 19 -19.8801 2.00000 20 -19.8339 2.00000 21 -19.7641 2.00000 22 -19.7572 2.00000 23 -19.7555 2.00000 24 -19.7359 2.00000 25 -19.7211 2.00000 26 -19.6964 2.00000 27 -19.6496 2.00000 28 -19.6462 2.00000 29 -19.5921 2.00000 30 -19.5916 2.00000 31 -19.5626 2.00000 32 -19.5456 2.00000 33 -19.5403 2.00000 34 -19.5187 2.00000 35 -19.5152 2.00000 36 -19.5121 2.00000 37 -19.2977 2.00000 38 -19.2769 2.00000 39 -19.2343 2.00000 40 -19.2165 2.00000 41 -19.2048 2.00000 42 -19.1899 2.00000 43 -19.1793 2.00000 44 -19.1716 2.00000 45 -19.1638 2.00000 46 -19.1566 2.00000 47 -19.0780 2.00000 48 -19.0735 2.00000 49 -19.0580 2.00000 50 -19.0439 2.00000 51 -19.0187 2.00000 52 -18.9804 2.00000 53 -18.9743 2.00000 54 -18.9724 2.00000 55 -18.9329 2.00000 56 -18.9139 2.00000 57 -18.9111 2.00000 58 -18.9085 2.00000 59 -18.8934 2.00000 60 -18.8593 2.00000 61 -18.8224 2.00000 62 -18.7880 2.00000 63 -13.3934 2.00000 64 -13.3918 2.00000 65 -12.9882 2.00000 66 -12.9858 2.00000 67 -12.8664 2.00000 68 -12.8643 2.00000 69 -12.7386 2.00000 70 -12.7339 2.00000 71 -11.6113 2.00000 72 -11.6105 2.00000 73 -11.5922 2.00000 74 -11.5919 2.00000 75 -11.5634 2.00000 76 -11.5631 2.00000 77 -11.2984 2.00000 78 -11.2979 2.00000 79 -11.2655 2.00000 80 -11.2634 2.00000 81 -11.2520 2.00000 82 -11.2519 2.00000 83 -11.1786 2.00000 84 -11.1694 2.00000 85 -11.1375 2.00000 86 -11.1330 2.00000 87 -11.1079 2.00000 88 -11.1038 2.00000 89 -11.0853 2.00000 90 -11.0803 2.00000 91 -11.0803 2.00000 92 -11.0792 2.00000 93 -11.0641 2.00000 94 -11.0638 2.00000 95 -9.4656 2.00000 96 -9.2736 2.00000 97 -9.2510 2.00000 98 -9.1150 2.00000 99 -9.0973 2.00000 100 -8.9017 2.00000 101 -8.8918 2.00000 102 -8.6341 2.00000 103 -8.0821 2.00000 104 -7.9982 2.00000 105 -7.7485 2.00000 106 -7.7395 2.00000 107 -7.7056 2.00000 108 -7.6720 2.00000 109 -7.6272 2.00000 110 -7.5592 2.00000 111 -7.4987 2.00000 112 -7.4810 2.00000 113 -7.4642 2.00000 114 -7.4484 2.00000 115 -7.4325 2.00000 116 -7.4173 2.00000 117 -7.3839 2.00000 118 -7.3441 2.00000 119 -7.3360 2.00000 120 -7.3138 2.00000 121 -7.2904 2.00000 122 -7.2861 2.00000 123 -7.2325 2.00000 124 -7.1145 2.00000 125 -7.0540 2.00000 126 -6.9926 2.00000 127 -6.9890 2.00000 128 -6.9038 2.00000 129 -6.8143 2.00000 130 -6.7845 2.00000 131 -6.6250 2.00000 132 -6.6163 2.00000 133 -6.6087 2.00000 134 -6.5702 2.00000 135 -6.5463 2.00000 136 -6.5118 2.00000 137 -6.4629 2.00000 138 -6.4388 2.00000 139 -6.3505 2.00000 140 -6.2772 2.00000 141 -6.2469 2.00000 142 -6.2174 2.00000 143 -6.1226 2.00000 144 -6.1065 2.00000 145 -6.0027 2.00000 146 -5.9529 2.00000 147 -5.7531 2.00000 148 -5.7463 2.00000 149 -5.3445 2.00000 150 -5.2561 2.00000 151 -5.1505 2.00000 152 -5.0737 2.00000 153 -5.0251 2.00000 154 -4.9860 2.00000 155 -4.9194 2.00000 156 -4.8504 2.00000 157 -4.7704 2.00000 158 -4.7093 2.00000 159 -4.6338 2.00000 160 -4.6041 2.00000 161 -4.5080 2.00000 162 -4.4163 2.00000 163 -4.4014 2.00000 164 -4.3789 2.00000 165 -4.3532 2.00000 166 -4.3516 2.00000 167 -4.1669 2.00000 168 -4.1391 2.00000 169 -3.8213 2.00000 170 -3.7222 2.00000 171 -3.7136 2.00000 172 -3.6184 2.00000 173 -3.5867 2.00000 174 -3.5863 2.00000 175 -3.5522 2.00000 176 -3.5255 2.00000 177 -3.5106 2.00000 178 -3.4512 2.00000 179 -3.4350 2.00000 180 -3.4280 2.00000 181 -3.3821 2.00000 182 -3.3054 2.00000 183 -3.2875 2.00000 184 -3.2753 2.00000 185 -3.2103 2.00000 186 -3.2089 2.00000 187 -3.1743 2.00000 188 -3.1661 2.00000 189 -3.1638 2.00000 190 -3.1177 2.00000 191 -3.0447 2.00000 192 -3.0242 2.00000 193 -2.9799 2.00000 194 -2.9671 2.00000 195 -2.9020 2.00000 196 -2.9020 2.00000 197 -2.8932 2.00000 198 -2.8706 2.00000 199 -2.7903 2.00000 200 -2.7879 2.00000 201 -2.7394 2.00000 202 -2.6873 2.00000 203 -2.6372 2.00000 204 -2.6255 2.00000 205 -2.6183 2.00000 206 -2.5947 2.00000 207 -2.5795 2.00000 208 -2.5169 2.00000 209 -2.4400 2.00000 210 -2.3994 2.00000 211 -2.3538 2.00000 212 -2.2747 2.00000 213 -2.2441 2.00000 214 -2.2272 2.00000 215 -2.2044 2.00000 216 -2.1638 2.00000 217 -2.1612 2.00000 218 -2.0921 2.00000 219 -1.9930 2.00000 220 -1.9753 2.00000 221 -1.9411 2.00000 222 -1.9262 2.00000 223 -1.9209 2.00000 224 -1.8032 2.00000 225 -1.7864 2.00000 226 -1.7719 2.00000 227 -1.7668 2.00000 228 -1.7156 2.00000 229 -1.6477 2.00000 230 -1.6026 2.00000 231 -1.5796 2.00000 232 -1.4977 2.00000 233 -1.4888 2.00000 234 -1.4846 2.00000 235 -1.4342 2.00000 236 -1.4112 2.00000 237 -1.3081 2.00000 238 -1.2987 2.00000 239 -1.2630 2.00000 240 -1.2574 2.00000 241 -1.2548 2.00000 242 -1.2485 2.00000 243 -1.2051 2.00000 244 -1.1822 2.00000 245 -1.1792 2.00000 246 -1.1646 2.00000 247 -1.1557 2.00000 248 -1.1086 2.00000 249 -1.0809 2.00000 250 -1.0719 2.00000 251 -1.0452 2.00000 252 -1.0176 2.00000 253 -1.0096 2.00000 254 -0.9965 2.00000 255 -0.9886 2.00000 256 -0.9677 2.00000 257 -0.9354 2.00000 258 -0.9164 2.00000 259 -0.9009 2.00000 260 -0.8898 2.00000 261 -0.8819 2.00000 262 -0.8546 2.00000 263 -0.8529 2.00000 264 -0.8327 2.00000 265 -0.8150 2.00000 266 -0.8132 2.00000 267 -0.7853 2.00000 268 -0.7835 2.00000 269 -0.7454 2.00000 270 -0.7313 2.00000 271 -0.7222 2.00000 272 -0.7157 2.00000 273 -0.6917 2.00000 274 -0.6841 2.00000 275 -0.6248 2.00000 276 -0.5875 2.00000 277 -0.5667 2.00000 278 -0.5252 2.00000 279 -0.3825 2.00000 280 -0.3742 2.00000 281 5.2099 0.00000 282 5.3843 0.00000 283 5.4505 0.00000 284 6.0557 0.00000 285 6.5361 0.00000 286 6.6467 0.00000 287 6.8119 0.00000 288 6.8610 0.00000 289 6.9683 0.00000 290 7.0009 0.00000 291 7.0747 0.00000 292 7.1545 0.00000 293 7.2877 0.00000 294 7.2961 0.00000 295 7.3451 0.00000 296 7.3547 0.00000 297 7.3866 0.00000 298 7.4363 0.00000 299 7.4578 0.00000 300 7.5241 0.00000 301 7.5326 0.00000 302 7.7044 0.00000 303 7.7565 0.00000 304 7.7758 0.00000 305 7.7883 0.00000 306 7.8316 0.00000 307 7.8458 0.00000 308 7.8844 0.00000 309 7.9005 0.00000 310 7.9379 0.00000 311 7.9741 0.00000 312 8.0152 0.00000 313 8.0220 0.00000 314 8.0525 0.00000 315 8.0879 0.00000 316 8.1086 0.00000 317 8.1544 0.00000 318 8.1944 0.00000 319 8.2147 0.00000 320 8.2410 0.00000 321 8.2416 0.00000 322 8.3239 0.00000 323 8.3917 0.00000 324 8.3991 0.00000 325 8.4531 0.00000 326 8.4790 0.00000 327 8.4917 0.00000 328 8.5298 0.00000 329 8.5503 0.00000 330 8.5955 0.00000 331 8.6451 0.00000 332 8.6479 0.00000 333 8.6657 0.00000 334 8.7070 0.00000 335 8.7155 0.00000 336 8.7265 0.00000 337 8.7866 0.00000 338 8.8143 0.00000 339 8.8373 0.00000 340 8.8459 0.00000 341 8.8549 0.00000 342 8.8769 0.00000 343 8.9248 0.00000 344 8.9745 0.00000 345 8.9969 0.00000 346 9.0372 0.00000 347 9.0468 0.00000 348 9.1811 0.00000 349 9.1854 0.00000 350 9.2218 0.00000 351 9.2447 0.00000 352 9.2529 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0926 2.00000 2 -28.0926 2.00000 3 -27.7616 2.00000 4 -27.7616 2.00000 5 -27.5891 2.00000 6 -27.5891 2.00000 7 -27.5817 2.00000 8 -27.5816 2.00000 9 -23.4662 2.00000 10 -23.4562 2.00000 11 -23.4052 2.00000 12 -23.4017 2.00000 13 -23.1865 2.00000 14 -23.1794 2.00000 15 -23.1171 2.00000 16 -23.1114 2.00000 17 -20.0782 2.00000 18 -20.0603 2.00000 19 -19.8953 2.00000 20 -19.8169 2.00000 21 -19.7739 2.00000 22 -19.7545 2.00000 23 -19.7516 2.00000 24 -19.7331 2.00000 25 -19.7072 2.00000 26 -19.7051 2.00000 27 -19.6458 2.00000 28 -19.6437 2.00000 29 -19.5908 2.00000 30 -19.5901 2.00000 31 -19.5886 2.00000 32 -19.5346 2.00000 33 -19.5256 2.00000 34 -19.5246 2.00000 35 -19.5171 2.00000 36 -19.5112 2.00000 37 -19.3024 2.00000 38 -19.2703 2.00000 39 -19.2264 2.00000 40 -19.2239 2.00000 41 -19.1990 2.00000 42 -19.1837 2.00000 43 -19.1815 2.00000 44 -19.1658 2.00000 45 -19.1637 2.00000 46 -19.1564 2.00000 47 -19.0855 2.00000 48 -19.0819 2.00000 49 -19.0700 2.00000 50 -19.0360 2.00000 51 -19.0148 2.00000 52 -18.9782 2.00000 53 -18.9748 2.00000 54 -18.9737 2.00000 55 -18.9345 2.00000 56 -18.9154 2.00000 57 -18.9135 2.00000 58 -18.9098 2.00000 59 -18.8925 2.00000 60 -18.8580 2.00000 61 -18.8224 2.00000 62 -18.7879 2.00000 63 -13.3969 2.00000 64 -13.3961 2.00000 65 -12.9814 2.00000 66 -12.9799 2.00000 67 -12.8668 2.00000 68 -12.8633 2.00000 69 -12.7389 2.00000 70 -12.7332 2.00000 71 -11.6117 2.00000 72 -11.6110 2.00000 73 -11.5932 2.00000 74 -11.5915 2.00000 75 -11.5662 2.00000 76 -11.5655 2.00000 77 -11.2990 2.00000 78 -11.2985 2.00000 79 -11.2665 2.00000 80 -11.2620 2.00000 81 -11.2525 2.00000 82 -11.2507 2.00000 83 -11.1797 2.00000 84 -11.1710 2.00000 85 -11.1380 2.00000 86 -11.1314 2.00000 87 -11.1077 2.00000 88 -11.1038 2.00000 89 -11.0839 2.00000 90 -11.0810 2.00000 91 -11.0802 2.00000 92 -11.0798 2.00000 93 -11.0642 2.00000 94 -11.0627 2.00000 95 -9.4006 2.00000 96 -9.2147 2.00000 97 -9.2034 2.00000 98 -9.1997 2.00000 99 -9.0177 2.00000 100 -8.9613 2.00000 101 -8.9265 2.00000 102 -8.7529 2.00000 103 -8.0489 2.00000 104 -8.0387 2.00000 105 -7.8402 2.00000 106 -7.7131 2.00000 107 -7.7101 2.00000 108 -7.6833 2.00000 109 -7.5569 2.00000 110 -7.5430 2.00000 111 -7.5182 2.00000 112 -7.5044 2.00000 113 -7.4922 2.00000 114 -7.4506 2.00000 115 -7.4505 2.00000 116 -7.4459 2.00000 117 -7.3997 2.00000 118 -7.3444 2.00000 119 -7.3409 2.00000 120 -7.3297 2.00000 121 -7.2498 2.00000 122 -7.2086 2.00000 123 -7.1988 2.00000 124 -7.1358 2.00000 125 -7.0942 2.00000 126 -6.9785 2.00000 127 -6.9051 2.00000 128 -6.8985 2.00000 129 -6.7636 2.00000 130 -6.7465 2.00000 131 -6.6938 2.00000 132 -6.6512 2.00000 133 -6.5791 2.00000 134 -6.5654 2.00000 135 -6.5562 2.00000 136 -6.5031 2.00000 137 -6.3867 2.00000 138 -6.3629 2.00000 139 -6.3536 2.00000 140 -6.3128 2.00000 141 -6.3081 2.00000 142 -6.1885 2.00000 143 -6.1758 2.00000 144 -6.1534 2.00000 145 -5.9775 2.00000 146 -5.9719 2.00000 147 -5.7629 2.00000 148 -5.7202 2.00000 149 -5.3357 2.00000 150 -5.2665 2.00000 151 -5.0867 2.00000 152 -5.0703 2.00000 153 -5.0122 2.00000 154 -4.9896 2.00000 155 -4.9617 2.00000 156 -4.8541 2.00000 157 -4.8065 2.00000 158 -4.6816 2.00000 159 -4.5835 2.00000 160 -4.5516 2.00000 161 -4.5288 2.00000 162 -4.4749 2.00000 163 -4.4277 2.00000 164 -4.3821 2.00000 165 -4.3565 2.00000 166 -4.3227 2.00000 167 -4.2284 2.00000 168 -4.2089 2.00000 169 -3.7892 2.00000 170 -3.7804 2.00000 171 -3.7338 2.00000 172 -3.6167 2.00000 173 -3.6010 2.00000 174 -3.5674 2.00000 175 -3.4973 2.00000 176 -3.4639 2.00000 177 -3.4222 2.00000 178 -3.4135 2.00000 179 -3.3908 2.00000 180 -3.3684 2.00000 181 -3.3354 2.00000 182 -3.2872 2.00000 183 -3.2607 2.00000 184 -3.2233 2.00000 185 -3.2127 2.00000 186 -3.1941 2.00000 187 -3.1719 2.00000 188 -3.1705 2.00000 189 -3.1369 2.00000 190 -3.1039 2.00000 191 -3.0946 2.00000 192 -3.0886 2.00000 193 -2.9865 2.00000 194 -2.9727 2.00000 195 -2.9658 2.00000 196 -2.9084 2.00000 197 -2.8921 2.00000 198 -2.8751 2.00000 199 -2.8546 2.00000 200 -2.8330 2.00000 201 -2.7549 2.00000 202 -2.6845 2.00000 203 -2.6765 2.00000 204 -2.6644 2.00000 205 -2.6634 2.00000 206 -2.6315 2.00000 207 -2.5940 2.00000 208 -2.5725 2.00000 209 -2.4071 2.00000 210 -2.3965 2.00000 211 -2.3228 2.00000 212 -2.2735 2.00000 213 -2.2721 2.00000 214 -2.2524 2.00000 215 -2.2093 2.00000 216 -2.2035 2.00000 217 -2.1505 2.00000 218 -2.0073 2.00000 219 -1.9749 2.00000 220 -1.9470 2.00000 221 -1.9048 2.00000 222 -1.9004 2.00000 223 -1.8618 2.00000 224 -1.8312 2.00000 225 -1.7692 2.00000 226 -1.7580 2.00000 227 -1.7551 2.00000 228 -1.7283 2.00000 229 -1.5947 2.00000 230 -1.5756 2.00000 231 -1.5602 2.00000 232 -1.5571 2.00000 233 -1.5068 2.00000 234 -1.5066 2.00000 235 -1.4679 2.00000 236 -1.4294 2.00000 237 -1.3190 2.00000 238 -1.2972 2.00000 239 -1.2833 2.00000 240 -1.2377 2.00000 241 -1.2230 2.00000 242 -1.2160 2.00000 243 -1.2095 2.00000 244 -1.1783 2.00000 245 -1.1760 2.00000 246 -1.1511 2.00000 247 -1.1272 2.00000 248 -1.1051 2.00000 249 -1.0971 2.00000 250 -1.0705 2.00000 251 -1.0661 2.00000 252 -1.0421 2.00000 253 -0.9868 2.00000 254 -0.9799 2.00000 255 -0.9788 2.00000 256 -0.9584 2.00000 257 -0.9577 2.00000 258 -0.9258 2.00000 259 -0.9179 2.00000 260 -0.9060 2.00000 261 -0.8845 2.00000 262 -0.8739 2.00000 263 -0.8571 2.00000 264 -0.8369 2.00000 265 -0.8222 2.00000 266 -0.8208 2.00000 267 -0.8071 2.00000 268 -0.7993 2.00000 269 -0.7776 2.00000 270 -0.7708 2.00000 271 -0.7555 2.00000 272 -0.7012 2.00000 273 -0.6758 2.00000 274 -0.6700 2.00000 275 -0.6091 2.00000 276 -0.5800 2.00000 277 -0.5745 2.00000 278 -0.5538 2.00000 279 -0.3861 2.00000 280 -0.3562 2.00000 281 5.2394 0.00000 282 5.4441 0.00000 283 6.2100 0.00000 284 6.2257 0.00000 285 6.2785 0.00000 286 6.4691 0.00000 287 6.7763 0.00000 288 6.8048 0.00000 289 6.8072 0.00000 290 6.8588 0.00000 291 6.9583 0.00000 292 7.0432 0.00000 293 7.0485 0.00000 294 7.1356 0.00000 295 7.2123 0.00000 296 7.2610 0.00000 297 7.3466 0.00000 298 7.3590 0.00000 299 7.3663 0.00000 300 7.5870 0.00000 301 7.5934 0.00000 302 7.6442 0.00000 303 7.6941 0.00000 304 7.7468 0.00000 305 7.7639 0.00000 306 7.8015 0.00000 307 7.8256 0.00000 308 7.8432 0.00000 309 7.9849 0.00000 310 7.9933 0.00000 311 8.0233 0.00000 312 8.0434 0.00000 313 8.0455 0.00000 314 8.0648 0.00000 315 8.1358 0.00000 316 8.1401 0.00000 317 8.2128 0.00000 318 8.2335 0.00000 319 8.2462 0.00000 320 8.2921 0.00000 321 8.2937 0.00000 322 8.3238 0.00000 323 8.4305 0.00000 324 8.4585 0.00000 325 8.4760 0.00000 326 8.4949 0.00000 327 8.5558 0.00000 328 8.5909 0.00000 329 8.5995 0.00000 330 8.6416 0.00000 331 8.6772 0.00000 332 8.7310 0.00000 333 8.7687 0.00000 334 8.7798 0.00000 335 8.8284 0.00000 336 8.8425 0.00000 337 8.8619 0.00000 338 8.8787 0.00000 339 8.8817 0.00000 340 8.8919 0.00000 341 8.9023 0.00000 342 8.9233 0.00000 343 8.9433 0.00000 344 8.9597 0.00000 345 9.0108 0.00000 346 9.0630 0.00000 347 9.0732 0.00000 348 9.0826 0.00000 349 9.1273 0.00000 350 9.1344 0.00000 351 9.1830 0.00000 352 9.2459 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0926 2.00000 2 -28.0926 2.00000 3 -27.7616 2.00000 4 -27.7616 2.00000 5 -27.5891 2.00000 6 -27.5891 2.00000 7 -27.5817 2.00000 8 -27.5817 2.00000 9 -23.4654 2.00000 10 -23.4571 2.00000 11 -23.4062 2.00000 12 -23.4008 2.00000 13 -23.1870 2.00000 14 -23.1789 2.00000 15 -23.1165 2.00000 16 -23.1120 2.00000 17 -20.0783 2.00000 18 -20.0604 2.00000 19 -19.8955 2.00000 20 -19.8176 2.00000 21 -19.7691 2.00000 22 -19.7592 2.00000 23 -19.7517 2.00000 24 -19.7225 2.00000 25 -19.7147 2.00000 26 -19.7078 2.00000 27 -19.6477 2.00000 28 -19.6451 2.00000 29 -19.5935 2.00000 30 -19.5908 2.00000 31 -19.5815 2.00000 32 -19.5388 2.00000 33 -19.5294 2.00000 34 -19.5210 2.00000 35 -19.5152 2.00000 36 -19.5104 2.00000 37 -19.2982 2.00000 38 -19.2744 2.00000 39 -19.2303 2.00000 40 -19.2198 2.00000 41 -19.2006 2.00000 42 -19.1864 2.00000 43 -19.1816 2.00000 44 -19.1669 2.00000 45 -19.1616 2.00000 46 -19.1574 2.00000 47 -19.0820 2.00000 48 -19.0743 2.00000 49 -19.0685 2.00000 50 -19.0476 2.00000 51 -19.0121 2.00000 52 -18.9801 2.00000 53 -18.9745 2.00000 54 -18.9740 2.00000 55 -18.9344 2.00000 56 -18.9147 2.00000 57 -18.9131 2.00000 58 -18.9098 2.00000 59 -18.8926 2.00000 60 -18.8585 2.00000 61 -18.8224 2.00000 62 -18.7881 2.00000 63 -13.3965 2.00000 64 -13.3964 2.00000 65 -12.9810 2.00000 66 -12.9803 2.00000 67 -12.8652 2.00000 68 -12.8649 2.00000 69 -12.7360 2.00000 70 -12.7359 2.00000 71 -11.6116 2.00000 72 -11.6113 2.00000 73 -11.5927 2.00000 74 -11.5920 2.00000 75 -11.5660 2.00000 76 -11.5657 2.00000 77 -11.2988 2.00000 78 -11.2987 2.00000 79 -11.2651 2.00000 80 -11.2642 2.00000 81 -11.2519 2.00000 82 -11.2511 2.00000 83 -11.1756 2.00000 84 -11.1753 2.00000 85 -11.1347 2.00000 86 -11.1346 2.00000 87 -11.1058 2.00000 88 -11.1057 2.00000 89 -11.0829 2.00000 90 -11.0826 2.00000 91 -11.0799 2.00000 92 -11.0798 2.00000 93 -11.0635 2.00000 94 -11.0634 2.00000 95 -9.4028 2.00000 96 -9.2123 2.00000 97 -9.1989 2.00000 98 -9.1910 2.00000 99 -9.0219 2.00000 100 -8.9728 2.00000 101 -8.9312 2.00000 102 -8.7453 2.00000 103 -8.0492 2.00000 104 -8.0381 2.00000 105 -7.8441 2.00000 106 -7.7229 2.00000 107 -7.7067 2.00000 108 -7.6557 2.00000 109 -7.5859 2.00000 110 -7.5567 2.00000 111 -7.5356 2.00000 112 -7.4979 2.00000 113 -7.4807 2.00000 114 -7.4642 2.00000 115 -7.4399 2.00000 116 -7.4113 2.00000 117 -7.3902 2.00000 118 -7.3539 2.00000 119 -7.3325 2.00000 120 -7.3180 2.00000 121 -7.2485 2.00000 122 -7.2200 2.00000 123 -7.1998 2.00000 124 -7.1568 2.00000 125 -7.0979 2.00000 126 -6.9702 2.00000 127 -6.9028 2.00000 128 -6.8956 2.00000 129 -6.7601 2.00000 130 -6.7421 2.00000 131 -6.7192 2.00000 132 -6.6623 2.00000 133 -6.5629 2.00000 134 -6.5625 2.00000 135 -6.5545 2.00000 136 -6.5231 2.00000 137 -6.3699 2.00000 138 -6.3674 2.00000 139 -6.3286 2.00000 140 -6.3237 2.00000 141 -6.3068 2.00000 142 -6.1781 2.00000 143 -6.1778 2.00000 144 -6.1710 2.00000 145 -5.9835 2.00000 146 -5.9637 2.00000 147 -5.7522 2.00000 148 -5.7319 2.00000 149 -5.3104 2.00000 150 -5.2801 2.00000 151 -5.0961 2.00000 152 -5.0744 2.00000 153 -5.0204 2.00000 154 -4.9954 2.00000 155 -4.9147 2.00000 156 -4.9062 2.00000 157 -4.7526 2.00000 158 -4.7252 2.00000 159 -4.5779 2.00000 160 -4.5681 2.00000 161 -4.4791 2.00000 162 -4.4748 2.00000 163 -4.4284 2.00000 164 -4.4131 2.00000 165 -4.3544 2.00000 166 -4.3313 2.00000 167 -4.2369 2.00000 168 -4.2049 2.00000 169 -3.7932 2.00000 170 -3.7812 2.00000 171 -3.7201 2.00000 172 -3.6149 2.00000 173 -3.5888 2.00000 174 -3.5799 2.00000 175 -3.5058 2.00000 176 -3.4580 2.00000 177 -3.4217 2.00000 178 -3.4181 2.00000 179 -3.3851 2.00000 180 -3.3778 2.00000 181 -3.3517 2.00000 182 -3.2703 2.00000 183 -3.2472 2.00000 184 -3.2361 2.00000 185 -3.2037 2.00000 186 -3.1856 2.00000 187 -3.1778 2.00000 188 -3.1687 2.00000 189 -3.1444 2.00000 190 -3.1023 2.00000 191 -3.1006 2.00000 192 -3.0755 2.00000 193 -2.9848 2.00000 194 -2.9643 2.00000 195 -2.9500 2.00000 196 -2.8963 2.00000 197 -2.8910 2.00000 198 -2.8555 2.00000 199 -2.8436 2.00000 200 -2.8354 2.00000 201 -2.7643 2.00000 202 -2.7559 2.00000 203 -2.6775 2.00000 204 -2.6695 2.00000 205 -2.6430 2.00000 206 -2.6283 2.00000 207 -2.5966 2.00000 208 -2.5806 2.00000 209 -2.4047 2.00000 210 -2.3753 2.00000 211 -2.3190 2.00000 212 -2.2928 2.00000 213 -2.2763 2.00000 214 -2.2245 2.00000 215 -2.2191 2.00000 216 -2.2028 2.00000 217 -2.1488 2.00000 218 -2.0182 2.00000 219 -1.9852 2.00000 220 -1.9423 2.00000 221 -1.9148 2.00000 222 -1.9126 2.00000 223 -1.8403 2.00000 224 -1.8311 2.00000 225 -1.7764 2.00000 226 -1.7692 2.00000 227 -1.7531 2.00000 228 -1.7452 2.00000 229 -1.5870 2.00000 230 -1.5701 2.00000 231 -1.5636 2.00000 232 -1.5529 2.00000 233 -1.5258 2.00000 234 -1.4895 2.00000 235 -1.4416 2.00000 236 -1.4221 2.00000 237 -1.3191 2.00000 238 -1.2985 2.00000 239 -1.2633 2.00000 240 -1.2590 2.00000 241 -1.2434 2.00000 242 -1.2229 2.00000 243 -1.1993 2.00000 244 -1.1915 2.00000 245 -1.1671 2.00000 246 -1.1616 2.00000 247 -1.1380 2.00000 248 -1.1192 2.00000 249 -1.0902 2.00000 250 -1.0482 2.00000 251 -1.0475 2.00000 252 -1.0436 2.00000 253 -1.0170 2.00000 254 -0.9990 2.00000 255 -0.9760 2.00000 256 -0.9737 2.00000 257 -0.9587 2.00000 258 -0.8978 2.00000 259 -0.8889 2.00000 260 -0.8819 2.00000 261 -0.8583 2.00000 262 -0.8565 2.00000 263 -0.8436 2.00000 264 -0.8391 2.00000 265 -0.8267 2.00000 266 -0.8254 2.00000 267 -0.8172 2.00000 268 -0.8124 2.00000 269 -0.7912 2.00000 270 -0.7894 2.00000 271 -0.7442 2.00000 272 -0.7128 2.00000 273 -0.6916 2.00000 274 -0.6700 2.00000 275 -0.6338 2.00000 276 -0.5796 2.00000 277 -0.5709 2.00000 278 -0.5197 2.00000 279 -0.3839 2.00000 280 -0.3754 2.00000 281 5.4052 0.00000 282 5.7073 0.00000 283 5.7989 0.00000 284 5.8371 0.00000 285 6.3907 0.00000 286 6.4772 0.00000 287 6.6297 0.00000 288 6.7712 0.00000 289 6.8719 0.00000 290 6.9062 0.00000 291 7.0657 0.00000 292 7.0807 0.00000 293 7.1515 0.00000 294 7.1924 0.00000 295 7.2226 0.00000 296 7.3075 0.00000 297 7.3694 0.00000 298 7.4375 0.00000 299 7.4970 0.00000 300 7.5317 0.00000 301 7.5772 0.00000 302 7.6323 0.00000 303 7.6359 0.00000 304 7.7660 0.00000 305 7.8040 0.00000 306 7.8220 0.00000 307 7.8891 0.00000 308 7.8964 0.00000 309 7.9362 0.00000 310 7.9534 0.00000 311 7.9645 0.00000 312 8.0360 0.00000 313 8.0521 0.00000 314 8.0769 0.00000 315 8.1390 0.00000 316 8.1509 0.00000 317 8.1703 0.00000 318 8.1856 0.00000 319 8.2003 0.00000 320 8.2717 0.00000 321 8.3703 0.00000 322 8.4092 0.00000 323 8.4120 0.00000 324 8.4473 0.00000 325 8.4674 0.00000 326 8.4786 0.00000 327 8.4856 0.00000 328 8.5393 0.00000 329 8.5697 0.00000 330 8.5973 0.00000 331 8.6402 0.00000 332 8.6667 0.00000 333 8.6675 0.00000 334 8.7425 0.00000 335 8.7787 0.00000 336 8.7880 0.00000 337 8.8279 0.00000 338 8.8295 0.00000 339 8.8428 0.00000 340 8.8887 0.00000 341 8.9242 0.00000 342 8.9733 0.00000 343 9.0209 0.00000 344 9.0309 0.00000 345 9.0788 0.00000 346 9.1130 0.00000 347 9.1412 0.00000 348 9.1433 0.00000 349 9.1494 0.00000 350 9.1823 0.00000 351 9.2326 0.00000 352 9.2648 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0926 2.00000 2 -28.0926 2.00000 3 -27.7616 2.00000 4 -27.7616 2.00000 5 -27.5891 2.00000 6 -27.5891 2.00000 7 -27.5817 2.00000 8 -27.5816 2.00000 9 -23.4645 2.00000 10 -23.4580 2.00000 11 -23.4071 2.00000 12 -23.3999 2.00000 13 -23.1876 2.00000 14 -23.1783 2.00000 15 -23.1160 2.00000 16 -23.1126 2.00000 17 -20.0785 2.00000 18 -20.0605 2.00000 19 -19.8950 2.00000 20 -19.8165 2.00000 21 -19.7674 2.00000 22 -19.7603 2.00000 23 -19.7522 2.00000 24 -19.7304 2.00000 25 -19.7122 2.00000 26 -19.7022 2.00000 27 -19.6477 2.00000 28 -19.6473 2.00000 29 -19.5950 2.00000 30 -19.5922 2.00000 31 -19.5771 2.00000 32 -19.5402 2.00000 33 -19.5349 2.00000 34 -19.5172 2.00000 35 -19.5138 2.00000 36 -19.5098 2.00000 37 -19.2934 2.00000 38 -19.2775 2.00000 39 -19.2355 2.00000 40 -19.2161 2.00000 41 -19.2031 2.00000 42 -19.1884 2.00000 43 -19.1801 2.00000 44 -19.1681 2.00000 45 -19.1597 2.00000 46 -19.1589 2.00000 47 -19.0770 2.00000 48 -19.0708 2.00000 49 -19.0697 2.00000 50 -19.0463 2.00000 51 -19.0151 2.00000 52 -18.9816 2.00000 53 -18.9754 2.00000 54 -18.9751 2.00000 55 -18.9346 2.00000 56 -18.9139 2.00000 57 -18.9122 2.00000 58 -18.9097 2.00000 59 -18.8923 2.00000 60 -18.8590 2.00000 61 -18.8223 2.00000 62 -18.7883 2.00000 63 -13.3970 2.00000 64 -13.3960 2.00000 65 -12.9807 2.00000 66 -12.9806 2.00000 67 -12.8663 2.00000 68 -12.8636 2.00000 69 -12.7389 2.00000 70 -12.7330 2.00000 71 -11.6115 2.00000 72 -11.6115 2.00000 73 -11.5939 2.00000 74 -11.5908 2.00000 75 -11.5660 2.00000 76 -11.5657 2.00000 77 -11.2991 2.00000 78 -11.2985 2.00000 79 -11.2657 2.00000 80 -11.2632 2.00000 81 -11.2519 2.00000 82 -11.2517 2.00000 83 -11.1803 2.00000 84 -11.1702 2.00000 85 -11.1374 2.00000 86 -11.1329 2.00000 87 -11.1082 2.00000 88 -11.1034 2.00000 89 -11.0842 2.00000 90 -11.0806 2.00000 91 -11.0804 2.00000 92 -11.0799 2.00000 93 -11.0641 2.00000 94 -11.0627 2.00000 95 -9.4046 2.00000 96 -9.2112 2.00000 97 -9.1969 2.00000 98 -9.1773 2.00000 99 -9.0303 2.00000 100 -8.9774 2.00000 101 -8.9395 2.00000 102 -8.7384 2.00000 103 -8.0499 2.00000 104 -8.0381 2.00000 105 -7.8480 2.00000 106 -7.7307 2.00000 107 -7.6944 2.00000 108 -7.6408 2.00000 109 -7.6134 2.00000 110 -7.5522 2.00000 111 -7.5423 2.00000 112 -7.4735 2.00000 113 -7.4657 2.00000 114 -7.4640 2.00000 115 -7.4611 2.00000 116 -7.4349 2.00000 117 -7.3650 2.00000 118 -7.3518 2.00000 119 -7.3256 2.00000 120 -7.2849 2.00000 121 -7.2584 2.00000 122 -7.2572 2.00000 123 -7.1968 2.00000 124 -7.1776 2.00000 125 -7.0888 2.00000 126 -6.9653 2.00000 127 -6.8823 2.00000 128 -6.8794 2.00000 129 -6.7763 2.00000 130 -6.7666 2.00000 131 -6.7205 2.00000 132 -6.6370 2.00000 133 -6.6102 2.00000 134 -6.5974 2.00000 135 -6.5306 2.00000 136 -6.4941 2.00000 137 -6.3652 2.00000 138 -6.3452 2.00000 139 -6.3400 2.00000 140 -6.3217 2.00000 141 -6.3044 2.00000 142 -6.2032 2.00000 143 -6.1766 2.00000 144 -6.1540 2.00000 145 -5.9977 2.00000 146 -5.9466 2.00000 147 -5.7445 2.00000 148 -5.7444 2.00000 149 -5.3255 2.00000 150 -5.2303 2.00000 151 -5.1264 2.00000 152 -5.0662 2.00000 153 -5.0342 2.00000 154 -4.9812 2.00000 155 -4.9397 2.00000 156 -4.9014 2.00000 157 -4.7844 2.00000 158 -4.6721 2.00000 159 -4.6102 2.00000 160 -4.5470 2.00000 161 -4.4815 2.00000 162 -4.4611 2.00000 163 -4.4554 2.00000 164 -4.4053 2.00000 165 -4.3480 2.00000 166 -4.3399 2.00000 167 -4.2374 2.00000 168 -4.2106 2.00000 169 -3.7891 2.00000 170 -3.7808 2.00000 171 -3.7369 2.00000 172 -3.6344 2.00000 173 -3.5750 2.00000 174 -3.5466 2.00000 175 -3.5006 2.00000 176 -3.4338 2.00000 177 -3.4305 2.00000 178 -3.4053 2.00000 179 -3.3970 2.00000 180 -3.3885 2.00000 181 -3.3149 2.00000 182 -3.3034 2.00000 183 -3.2822 2.00000 184 -3.2233 2.00000 185 -3.2085 2.00000 186 -3.1802 2.00000 187 -3.1634 2.00000 188 -3.1486 2.00000 189 -3.1197 2.00000 190 -3.1151 2.00000 191 -3.1063 2.00000 192 -3.0812 2.00000 193 -2.9912 2.00000 194 -2.9781 2.00000 195 -2.9701 2.00000 196 -2.9125 2.00000 197 -2.8897 2.00000 198 -2.8587 2.00000 199 -2.8292 2.00000 200 -2.8195 2.00000 201 -2.7563 2.00000 202 -2.7426 2.00000 203 -2.6821 2.00000 204 -2.6802 2.00000 205 -2.6481 2.00000 206 -2.6054 2.00000 207 -2.5957 2.00000 208 -2.5753 2.00000 209 -2.4387 2.00000 210 -2.3582 2.00000 211 -2.3158 2.00000 212 -2.3029 2.00000 213 -2.2688 2.00000 214 -2.2296 2.00000 215 -2.2124 2.00000 216 -2.2020 2.00000 217 -2.1493 2.00000 218 -2.0070 2.00000 219 -1.9923 2.00000 220 -1.9536 2.00000 221 -1.9216 2.00000 222 -1.9139 2.00000 223 -1.8422 2.00000 224 -1.8275 2.00000 225 -1.7916 2.00000 226 -1.7611 2.00000 227 -1.7581 2.00000 228 -1.7526 2.00000 229 -1.5754 2.00000 230 -1.5636 2.00000 231 -1.5635 2.00000 232 -1.5574 2.00000 233 -1.5256 2.00000 234 -1.4937 2.00000 235 -1.4443 2.00000 236 -1.3988 2.00000 237 -1.2971 2.00000 238 -1.2970 2.00000 239 -1.2856 2.00000 240 -1.2788 2.00000 241 -1.2440 2.00000 242 -1.2327 2.00000 243 -1.2203 2.00000 244 -1.2019 2.00000 245 -1.1806 2.00000 246 -1.1718 2.00000 247 -1.1185 2.00000 248 -1.0958 2.00000 249 -1.0903 2.00000 250 -1.0832 2.00000 251 -1.0307 2.00000 252 -1.0269 2.00000 253 -1.0067 2.00000 254 -0.9904 2.00000 255 -0.9667 2.00000 256 -0.9330 2.00000 257 -0.9242 2.00000 258 -0.9116 2.00000 259 -0.9086 2.00000 260 -0.8964 2.00000 261 -0.8827 2.00000 262 -0.8700 2.00000 263 -0.8650 2.00000 264 -0.8403 2.00000 265 -0.8193 2.00000 266 -0.8185 2.00000 267 -0.8085 2.00000 268 -0.7971 2.00000 269 -0.7870 2.00000 270 -0.7832 2.00000 271 -0.7502 2.00000 272 -0.7038 2.00000 273 -0.6856 2.00000 274 -0.6793 2.00000 275 -0.6533 2.00000 276 -0.5956 2.00000 277 -0.5622 2.00000 278 -0.5189 2.00000 279 -0.3800 2.00000 280 -0.3706 2.00000 281 5.5068 0.00000 282 5.6876 0.00000 283 5.9562 0.00000 284 6.0153 0.00000 285 6.0210 0.00000 286 6.1844 0.00000 287 6.5024 0.00000 288 6.6600 0.00000 289 6.9492 0.00000 290 6.9614 0.00000 291 7.1318 0.00000 292 7.1353 0.00000 293 7.1564 0.00000 294 7.3423 0.00000 295 7.3726 0.00000 296 7.3728 0.00000 297 7.3802 0.00000 298 7.4433 0.00000 299 7.4476 0.00000 300 7.5505 0.00000 301 7.5563 0.00000 302 7.7358 0.00000 303 7.7718 0.00000 304 7.7769 0.00000 305 7.7887 0.00000 306 7.7920 0.00000 307 7.8402 0.00000 308 7.8564 0.00000 309 7.9191 0.00000 310 7.9733 0.00000 311 8.0257 0.00000 312 8.0338 0.00000 313 8.0839 0.00000 314 8.0862 0.00000 315 8.0932 0.00000 316 8.1086 0.00000 317 8.1951 0.00000 318 8.2194 0.00000 319 8.2220 0.00000 320 8.2479 0.00000 321 8.2890 0.00000 322 8.3150 0.00000 323 8.3243 0.00000 324 8.3561 0.00000 325 8.4615 0.00000 326 8.5092 0.00000 327 8.5298 0.00000 328 8.5559 0.00000 329 8.5589 0.00000 330 8.5612 0.00000 331 8.6210 0.00000 332 8.6722 0.00000 333 8.6825 0.00000 334 8.7082 0.00000 335 8.7511 0.00000 336 8.8046 0.00000 337 8.8153 0.00000 338 8.8347 0.00000 339 8.8833 0.00000 340 8.9011 0.00000 341 8.9133 0.00000 342 8.9144 0.00000 343 8.9790 0.00000 344 9.0433 0.00000 345 9.0672 0.00000 346 9.0715 0.00000 347 9.1812 0.00000 348 9.1829 0.00000 349 9.1919 0.00000 350 9.2469 0.00000 351 9.2517 0.00000 352 9.2700 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.127 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.127 -2.145 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.753 -0.000 -0.000 -16.506 -0.000 -0.000 -0.000 -0.001 -0.000 -16.756 0.001 -0.000 -16.510 0.001 -0.002 -0.002 -0.000 0.001 -16.756 -0.000 0.001 -16.509 -0.000 -0.000 -16.506 -0.000 -0.000 -16.256 -0.000 -0.000 -0.000 -0.001 -0.000 -16.510 0.001 -0.000 -16.259 0.001 -0.002 -0.002 -0.000 0.001 -16.509 -0.000 0.001 -16.259 -0.000 -0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.008 -0.038 0.000 0.008 0.038 0.000 0.000 0.001 -0.001 0.001 -0.007 0.217 0.000 0.070 0.040 0.000 -0.063 -0.020 0.000 0.000 -0.001 -0.001 -0.002 0.000 0.000 3.437 0.000 0.000 -1.399 0.000 0.000 0.037 0.002 0.000 0.000 0.000 -0.008 0.070 0.000 3.158 -0.010 0.000 -1.165 0.019 0.000 0.000 0.033 -0.008 -0.003 -0.038 0.040 0.000 -0.010 3.240 0.000 0.019 -1.238 0.000 0.000 -0.019 -0.011 -0.004 0.000 0.000 -1.399 0.000 0.000 1.372 0.000 0.000 -0.028 -0.002 0.000 0.000 0.000 0.008 -0.063 0.000 -1.165 0.019 0.000 1.180 -0.028 0.000 0.000 -0.027 0.010 0.003 0.038 -0.020 0.000 0.019 -1.238 0.000 -0.028 1.245 0.000 0.000 0.014 0.010 0.007 0.000 0.000 0.037 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.033 -0.019 0.000 -0.027 0.014 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.008 -0.011 0.000 0.010 0.010 0.000 0.000 0.001 0.002 0.000 0.001 -0.002 0.000 -0.003 -0.004 0.000 0.003 0.007 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2989084 Edisp (eV): -12.64633 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.37163 1157.37163 1157.37163 Ewald -5436.45197 -8195.00361 -7369.11005 -0.00000 0.00000 378.65181 Hartree 5800.84005 3975.78213 4290.63307 -0.00002 0.00001 303.64990 E(xc) -2509.96252 -2514.68014 -2511.34065 0.00016 0.00002 1.05397 Local -8651.26918 -4267.81211 -5221.86438 0.00169 -0.00002 -681.06201 n-local -688.36346 -696.97279 -689.54984 -0.01374 -0.00003 -2.29471 augment 157.58168 169.99275 156.93047 -0.00021 0.00018 1.02907 Kinetic 10186.14717 10388.04483 10199.53397 0.06316 0.00275 -1.98401 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.56046 -14.75745 -14.02091 -0.00000 0.00000 0.30353 ------------------------------------------------------------------------------------- Total 2.33293 1.96525 -1.41669 0.00000 0.00000 -0.65245 in kB 2.50530 2.11046 -1.52136 0.00000 0.00000 -0.70066 external pressure = 1.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1491.94 direct lattice vectors reciprocal lattice vectors 19.725650160 0.000000000 -0.192523597 0.050742475 -0.062748246 0.004821812 9.862825080 7.968350217 -0.096261799 0.000000000 0.125496492 0.000000000 -0.902805447 0.000000000 9.500698757 0.001028253 0.000000000 0.105353126 length of vectors 19.726589659 12.679873425 9.543496977 0.080841765 0.125496492 0.105358144 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.122E+03 -.666E-05 0.538E+02 0.121E+03 -.163E-10 -.541E+02 0.890E+00 0.136E-19 0.279E+00 0.131E-02 -.311E-07 -.647E-03 0.122E+03 0.666E-05 -.538E+02 -.121E+03 0.160E-10 0.541E+02 -.890E+00 -.136E-19 -.279E+00 -.131E-02 0.311E-07 0.647E-03 -.147E+03 0.623E-05 0.795E+02 0.146E+03 0.242E-10 -.791E+02 0.586E+00 -.339E-20 -.402E+00 -.122E-04 0.420E-07 0.147E-02 0.147E+03 -.623E-05 -.795E+02 -.146E+03 -.244E-10 0.791E+02 -.586E+00 0.339E-20 0.402E+00 0.122E-04 -.420E-07 -.147E-02 -.287E+02 -.736E+02 -.648E+02 0.282E+02 0.732E+02 0.652E+02 0.470E+00 0.431E+00 -.396E+00 -.453E-03 0.266E-02 -.964E-03 0.287E+02 -.736E+02 0.648E+02 -.282E+02 0.732E+02 -.652E+02 -.470E+00 0.431E+00 0.396E+00 0.453E-03 0.266E-02 0.964E-03 0.287E+02 0.736E+02 0.648E+02 -.282E+02 -.732E+02 -.652E+02 -.470E+00 -.431E+00 0.396E+00 0.453E-03 -.266E-02 0.964E-03 -.287E+02 0.736E+02 -.648E+02 0.282E+02 -.732E+02 0.652E+02 0.470E+00 -.431E+00 -.396E+00 -.453E-03 -.266E-02 -.964E-03 -.899E-12 0.576E-13 -.218E-11 -.717E-13 0.489E-13 -.329E-12 0.162E-26 0.000E+00 0.000E+00 -.682E-12 0.411E-12 0.629E-12 0.728E-13 0.126E-13 0.190E-13 0.416E-13 0.166E-14 0.373E-12 -.177E-26 0.000E+00 0.000E+00 0.543E-12 0.183E-12 -.579E-12 -.420E-13 -.508E-13 -.164E-13 -.697E-13 -.275E-12 -.294E-12 -.525E-26 0.000E+00 0.000E+00 0.767E-12 -.482E-12 0.120E-11 -.385E-12 -.565E-12 0.181E-11 -.249E-13 0.319E-12 -.231E-12 0.000E+00 0.000E+00 0.000E+00 0.489E-12 -.151E-12 -.482E-12 0.296E+01 -.225E+01 0.186E+01 -.290E+01 0.248E+01 -.216E+01 -.614E-01 -.238E+00 0.375E+00 -.215E-03 -.105E-02 -.104E-03 -.296E+01 -.225E+01 -.186E+01 0.290E+01 0.248E+01 0.216E+01 0.614E-01 -.238E+00 -.375E+00 0.215E-03 -.105E-02 0.104E-03 -.296E+01 0.225E+01 -.186E+01 0.290E+01 -.248E+01 0.216E+01 0.614E-01 0.238E+00 -.375E+00 0.215E-03 0.105E-02 0.104E-03 0.296E+01 0.225E+01 0.186E+01 -.290E+01 -.248E+01 -.216E+01 -.614E-01 0.238E+00 0.375E+00 -.215E-03 0.105E-02 -.104E-03 -.486E+02 -.851E+00 -.901E+01 0.476E+02 -.133E+01 0.912E+01 0.989E+00 0.217E+01 -.165E+00 0.222E-02 0.632E-03 0.526E-03 0.486E+02 -.851E+00 0.901E+01 -.476E+02 -.133E+01 -.912E+01 -.989E+00 0.217E+01 0.165E+00 -.222E-02 0.632E-03 -.526E-03 0.486E+02 0.851E+00 0.901E+01 -.476E+02 0.133E+01 -.912E+01 -.989E+00 -.217E+01 0.165E+00 -.222E-02 -.632E-03 -.526E-03 -.486E+02 0.851E+00 -.901E+01 0.476E+02 0.133E+01 0.912E+01 0.989E+00 -.217E+01 -.165E+00 0.222E-02 -.632E-03 0.526E-03 0.557E+02 -.115E+02 0.372E+01 -.584E+02 0.129E+02 -.364E+01 0.272E+01 -.161E+01 -.154E+00 -.606E-03 -.457E-02 -.615E-04 -.557E+02 -.115E+02 -.372E+01 0.584E+02 0.129E+02 0.364E+01 -.272E+01 -.161E+01 0.154E+00 0.606E-03 -.457E-02 0.616E-04 -.557E+02 0.115E+02 -.372E+01 0.584E+02 -.129E+02 0.364E+01 -.272E+01 0.161E+01 0.154E+00 0.606E-03 0.457E-02 0.615E-04 0.557E+02 0.115E+02 0.372E+01 -.584E+02 -.129E+02 -.364E+01 0.272E+01 0.161E+01 -.154E+00 -.606E-03 0.457E-02 -.616E-04 -.155E+02 0.364E-05 -.531E+02 0.152E+02 0.910E-11 0.533E+02 0.454E+00 0.000E+00 -.177E+00 0.135E-02 -.515E-07 0.506E-02 0.155E+02 -.364E-05 0.531E+02 -.152E+02 -.911E-11 -.533E+02 -.454E+00 0.000E+00 0.177E+00 -.135E-02 0.515E-07 -.506E-02 0.198E+02 0.622E-05 0.480E+02 -.202E+02 0.421E-11 -.485E+02 0.390E+00 0.000E+00 0.621E+00 -.181E-02 0.500E-07 -.138E-02 -.198E+02 -.622E-05 -.480E+02 0.202E+02 -.426E-11 0.485E+02 -.390E+00 0.000E+00 -.621E+00 0.181E-02 -.500E-07 0.138E-02 0.242E+02 -.811E+02 0.331E+02 -.245E+02 0.812E+02 -.336E+02 0.350E+00 -.835E-01 0.394E+00 0.638E-03 0.107E-02 -.795E-03 -.242E+02 -.811E+02 -.331E+02 0.245E+02 0.812E+02 0.336E+02 -.350E+00 -.835E-01 -.394E+00 -.638E-03 0.107E-02 0.795E-03 -.242E+02 0.811E+02 -.331E+02 0.245E+02 -.812E+02 0.336E+02 -.350E+00 0.835E-01 -.394E+00 -.638E-03 -.107E-02 0.795E-03 0.242E+02 0.811E+02 0.331E+02 -.245E+02 -.812E+02 -.336E+02 0.350E+00 0.835E-01 0.394E+00 0.638E-03 -.107E-02 -.795E-03 0.190E+02 -.229E+03 0.106E+03 -.289E+02 0.264E+03 -.127E+03 0.992E+01 -.354E+02 0.206E+02 0.399E-03 -.401E-02 0.722E-04 -.190E+02 -.229E+03 -.106E+03 0.289E+02 0.264E+03 0.127E+03 -.992E+01 -.354E+02 -.206E+02 -.399E-03 -.401E-02 -.721E-04 -.190E+02 0.229E+03 -.106E+03 0.289E+02 -.264E+03 0.127E+03 -.992E+01 0.354E+02 -.206E+02 -.399E-03 0.401E-02 -.722E-04 0.190E+02 0.229E+03 0.106E+03 -.289E+02 -.264E+03 -.127E+03 0.992E+01 0.354E+02 0.206E+02 0.399E-03 0.401E-02 0.721E-04 0.111E+02 0.220E+03 0.108E+03 -.197E+02 -.257E+03 -.130E+03 0.862E+01 0.373E+02 0.222E+02 -.193E-02 -.331E-02 -.907E-03 -.111E+02 0.220E+03 -.108E+03 0.197E+02 -.257E+03 0.130E+03 -.862E+01 0.373E+02 -.222E+02 0.193E-02 -.331E-02 0.907E-03 -.111E+02 -.220E+03 -.108E+03 0.197E+02 0.257E+03 0.130E+03 -.862E+01 -.373E+02 -.222E+02 0.193E-02 0.331E-02 0.907E-03 0.111E+02 -.220E+03 0.108E+03 -.197E+02 0.257E+03 -.130E+03 0.862E+01 -.373E+02 0.222E+02 -.193E-02 0.331E-02 -.907E-03 0.398E+02 0.118E+02 -.234E+03 -.540E+02 -.134E+02 0.275E+03 0.142E+02 0.165E+01 -.411E+02 0.156E-02 -.681E-03 0.234E-02 -.398E+02 0.118E+02 0.234E+03 0.540E+02 -.134E+02 -.275E+03 -.142E+02 0.165E+01 0.411E+02 -.156E-02 -.681E-03 -.234E-02 -.398E+02 -.118E+02 0.234E+03 0.540E+02 0.134E+02 -.275E+03 -.142E+02 -.165E+01 0.411E+02 -.156E-02 0.681E-03 -.234E-02 0.398E+02 -.118E+02 -.234E+03 -.540E+02 0.134E+02 0.275E+03 0.142E+02 -.165E+01 -.411E+02 0.156E-02 0.681E-03 0.234E-02 -.754E+01 -.201E+03 0.103E+03 -.676E+00 0.236E+03 -.120E+03 0.817E+01 -.343E+02 0.169E+02 0.258E-03 0.172E-02 0.261E-03 0.754E+01 -.201E+03 -.103E+03 0.676E+00 0.236E+03 0.120E+03 -.817E+01 -.343E+02 -.169E+02 -.258E-03 0.172E-02 -.261E-03 0.754E+01 0.201E+03 -.103E+03 0.676E+00 -.236E+03 0.120E+03 -.817E+01 0.343E+02 -.169E+02 -.258E-03 -.172E-02 -.261E-03 -.754E+01 0.201E+03 0.103E+03 -.676E+00 -.236E+03 -.120E+03 0.817E+01 0.343E+02 0.169E+02 0.258E-03 -.172E-02 0.261E-03 0.843E+00 0.183E+03 0.112E+03 -.107E+02 -.215E+03 -.129E+03 0.995E+01 0.318E+02 0.170E+02 0.233E-02 -.309E-02 0.647E-02 -.843E+00 0.183E+03 -.112E+03 0.107E+02 -.215E+03 0.129E+03 -.995E+01 0.318E+02 -.170E+02 -.233E-02 -.309E-02 -.647E-02 -.843E+00 -.183E+03 -.112E+03 0.107E+02 0.215E+03 0.129E+03 -.995E+01 -.318E+02 -.170E+02 -.233E-02 0.309E-02 -.647E-02 0.843E+00 -.183E+03 0.112E+03 -.107E+02 0.215E+03 -.129E+03 0.995E+01 -.318E+02 0.170E+02 0.233E-02 0.309E-02 0.647E-02 0.213E+02 -.262E+02 -.214E+03 -.339E+02 0.279E+02 0.252E+03 0.127E+02 -.163E+01 -.387E+02 0.395E-02 -.668E-02 -.460E-03 -.213E+02 -.262E+02 0.214E+03 0.339E+02 0.279E+02 -.252E+03 -.127E+02 -.163E+01 0.387E+02 -.395E-02 -.669E-02 0.460E-03 -.213E+02 0.262E+02 0.214E+03 0.339E+02 -.279E+02 -.252E+03 -.127E+02 0.163E+01 0.387E+02 -.395E-02 0.668E-02 0.460E-03 0.213E+02 0.262E+02 -.214E+03 -.339E+02 -.279E+02 0.252E+03 0.127E+02 0.163E+01 -.387E+02 0.395E-02 0.669E-02 -.460E-03 -.242E+03 -.515E+02 -.162E+02 0.282E+03 0.586E+02 0.208E+02 -.404E+02 -.715E+01 -.467E+01 0.546E-02 0.216E-02 -.163E-02 0.242E+03 -.515E+02 0.162E+02 -.282E+03 0.586E+02 -.208E+02 0.404E+02 -.715E+01 0.467E+01 -.546E-02 0.216E-02 0.163E-02 0.242E+03 0.515E+02 0.162E+02 -.282E+03 -.586E+02 -.208E+02 0.404E+02 0.715E+01 0.467E+01 -.546E-02 -.216E-02 0.163E-02 -.242E+03 0.515E+02 -.162E+02 0.282E+03 -.586E+02 0.208E+02 -.404E+02 0.715E+01 -.467E+01 0.546E-02 -.216E-02 -.163E-02 -.281E+03 0.152E+02 0.319E+01 0.328E+03 -.172E+02 -.205E+01 -.474E+02 0.205E+01 -.119E+01 -.118E-02 -.221E-02 0.182E-02 0.281E+03 0.152E+02 -.319E+01 -.328E+03 -.172E+02 0.205E+01 0.474E+02 0.205E+01 0.119E+01 0.118E-02 -.221E-02 -.182E-02 0.281E+03 -.152E+02 -.319E+01 -.328E+03 0.172E+02 0.205E+01 0.474E+02 -.205E+01 0.119E+01 0.118E-02 0.221E-02 -.182E-02 -.281E+03 -.152E+02 0.319E+01 0.328E+03 0.172E+02 -.205E+01 -.474E+02 -.205E+01 -.119E+01 -.118E-02 0.221E-02 0.182E-02 0.144E+01 -.131E-04 -.113E+03 -.256E+02 0.842E-11 0.854E+02 0.239E+02 0.000E+00 0.270E+02 -.523E-02 0.174E-06 0.105E-01 -.144E+01 0.131E-04 0.113E+03 0.256E+02 -.856E-11 -.854E+02 -.239E+02 0.000E+00 -.270E+02 0.523E-02 -.174E-06 -.105E-01 -.413E+01 0.703E-05 -.110E+03 0.257E+01 -.155E-11 0.776E+02 0.151E+01 0.271E-19 0.330E+02 0.301E-02 0.979E-07 0.307E-02 0.413E+01 -.703E-05 0.110E+03 -.257E+01 0.149E-11 -.776E+02 -.151E+01 -.271E-19 -.330E+02 -.301E-02 -.979E-07 -.307E-02 0.266E+02 0.512E+02 -.758E+01 -.323E+02 -.184E+02 -.115E+01 0.565E+01 -.328E+02 0.870E+01 -.421E-03 0.205E-02 0.287E-02 -.266E+02 0.512E+02 0.758E+01 0.323E+02 -.184E+02 0.115E+01 -.565E+01 -.328E+02 -.870E+01 0.421E-03 0.205E-02 -.287E-02 -.266E+02 -.512E+02 0.758E+01 0.323E+02 0.184E+02 0.115E+01 -.565E+01 0.328E+02 -.870E+01 0.421E-03 -.205E-02 -.287E-02 0.266E+02 -.512E+02 -.758E+01 -.323E+02 0.184E+02 -.115E+01 0.565E+01 0.328E+02 0.870E+01 -.421E-03 -.205E-02 0.287E-02 0.227E+02 -.114E+03 0.151E+03 -.598E+02 0.109E+03 -.165E+03 0.371E+02 0.444E+01 0.144E+02 -.906E-03 -.130E-02 0.415E-02 -.227E+02 -.114E+03 -.151E+03 0.598E+02 0.109E+03 0.165E+03 -.371E+02 0.444E+01 -.144E+02 0.906E-03 -.130E-02 -.415E-02 -.227E+02 0.114E+03 -.151E+03 0.598E+02 -.109E+03 0.165E+03 -.371E+02 -.444E+01 -.144E+02 0.906E-03 0.130E-02 -.415E-02 0.227E+02 0.114E+03 0.151E+03 -.598E+02 -.109E+03 -.165E+03 0.371E+02 -.444E+01 0.144E+02 -.906E-03 0.130E-02 0.415E-02 0.731E+00 0.740E+02 0.108E+03 -.311E+02 -.511E+02 -.119E+03 0.304E+02 -.228E+02 0.118E+02 0.243E-02 -.752E-02 0.323E-03 -.731E+00 0.740E+02 -.108E+03 0.311E+02 -.511E+02 0.119E+03 -.304E+02 -.228E+02 -.118E+02 -.243E-02 -.752E-02 -.323E-03 -.731E+00 -.740E+02 -.108E+03 0.311E+02 0.511E+02 0.119E+03 -.304E+02 0.228E+02 -.118E+02 -.243E-02 0.752E-02 -.323E-03 0.731E+00 -.740E+02 0.108E+03 -.311E+02 0.511E+02 -.119E+03 0.304E+02 0.228E+02 0.118E+02 0.243E-02 0.752E-02 0.323E-03 -.238E+02 0.251E+02 -.264E+02 0.454E+02 -.243E+01 0.386E+02 -.217E+02 -.225E+02 -.122E+02 -.512E-03 -.245E-02 0.339E-02 0.238E+02 0.251E+02 0.264E+02 -.454E+02 -.243E+01 -.386E+02 0.217E+02 -.225E+02 0.122E+02 0.512E-03 -.245E-02 -.339E-02 0.238E+02 -.251E+02 0.264E+02 -.454E+02 0.243E+01 -.386E+02 0.217E+02 0.225E+02 0.122E+02 0.512E-03 0.245E-02 -.339E-02 -.238E+02 -.251E+02 -.264E+02 0.454E+02 0.243E+01 0.386E+02 -.217E+02 0.225E+02 -.122E+02 -.512E-03 0.245E-02 0.339E-02 0.449E+02 -.122E-04 -.504E+02 -.734E+02 -.701E-11 0.274E+02 0.285E+02 0.000E+00 0.231E+02 0.406E-02 0.103E-07 -.396E-02 -.449E+02 0.122E-04 0.504E+02 0.734E+02 0.700E-11 -.274E+02 -.285E+02 0.000E+00 -.231E+02 -.406E-02 -.103E-07 0.396E-02 -.757E+02 -.762E-05 -.139E+02 0.840E+02 0.971E-12 0.133E+02 -.797E+01 0.000E+00 0.741E+00 -.474E-03 0.212E-07 0.704E-03 0.757E+02 0.762E-05 0.139E+02 -.840E+02 -.977E-12 -.133E+02 0.797E+01 0.000E+00 -.741E+00 0.474E-03 -.212E-07 -.704E-03 0.844E+01 -.972E-06 -.974E+02 -.985E+01 0.230E-11 0.106E+03 0.139E+01 0.000E+00 -.827E+01 -.148E-03 0.453E-08 -.474E-03 -.844E+01 0.972E-06 0.974E+02 0.985E+01 -.229E-11 -.106E+03 -.139E+01 0.000E+00 0.827E+01 0.148E-03 -.453E-08 0.474E-03 -.517E+02 0.352E-05 -.431E+02 0.583E+02 -.421E-12 0.464E+02 -.662E+01 0.847E-21 -.326E+01 0.558E-03 -.131E-07 0.135E-03 0.517E+02 -.352E-05 0.431E+02 -.583E+02 0.481E-12 -.464E+02 0.662E+01 -.847E-21 0.326E+01 -.558E-03 0.131E-07 -.135E-03 0.524E+02 0.167E-05 -.856E+02 -.580E+02 -.637E-13 0.919E+02 0.569E+01 0.000E+00 -.621E+01 0.147E-03 0.377E-07 -.642E-04 -.524E+02 -.167E-05 0.856E+02 0.580E+02 0.296E-12 -.919E+02 -.569E+01 0.000E+00 0.621E+01 -.147E-03 -.377E-07 0.642E-04 -.354E+02 0.277E+02 -.484E+02 0.397E+02 -.297E+02 0.536E+02 -.437E+01 0.194E+01 -.511E+01 -.291E-03 -.453E-05 -.192E-03 0.354E+02 0.277E+02 0.484E+02 -.397E+02 -.297E+02 -.536E+02 0.437E+01 0.194E+01 0.511E+01 0.291E-03 -.453E-05 0.192E-03 0.354E+02 -.277E+02 0.484E+02 -.397E+02 0.297E+02 -.536E+02 0.437E+01 -.194E+01 0.511E+01 0.291E-03 0.453E-05 0.192E-03 -.354E+02 -.277E+02 -.484E+02 0.397E+02 0.297E+02 0.536E+02 -.437E+01 -.194E+01 -.511E+01 -.291E-03 0.453E-05 -.192E-03 0.397E+02 0.649E+02 0.200E+02 -.438E+02 -.710E+02 -.222E+02 0.408E+01 0.610E+01 0.218E+01 -.417E-03 -.767E-03 -.225E-03 -.397E+02 0.649E+02 -.200E+02 0.438E+02 -.710E+02 0.222E+02 -.408E+01 0.610E+01 -.218E+01 0.417E-03 -.766E-03 0.225E-03 -.397E+02 -.649E+02 -.200E+02 0.438E+02 0.710E+02 0.222E+02 -.408E+01 -.610E+01 -.218E+01 0.417E-03 0.767E-03 0.225E-03 0.397E+02 -.649E+02 0.200E+02 -.438E+02 0.710E+02 -.222E+02 0.408E+01 -.610E+01 0.218E+01 -.417E-03 0.766E-03 -.225E-03 -.599E+02 -.176E+02 0.524E+02 0.667E+02 0.170E+02 -.566E+02 -.674E+01 0.657E+00 0.428E+01 0.535E-03 -.807E-04 -.217E-05 0.599E+02 -.176E+02 -.524E+02 -.667E+02 0.170E+02 0.566E+02 0.674E+01 0.657E+00 -.428E+01 -.535E-03 -.807E-04 0.219E-05 0.599E+02 0.176E+02 -.524E+02 -.667E+02 -.170E+02 0.566E+02 0.674E+01 -.657E+00 -.428E+01 -.535E-03 0.807E-04 0.217E-05 -.599E+02 0.176E+02 0.524E+02 0.667E+02 -.170E+02 -.566E+02 -.674E+01 -.657E+00 0.428E+01 0.535E-03 0.807E-04 -.219E-05 -.257E+02 -.444E+02 -.222E+02 0.276E+02 0.477E+02 0.288E+02 -.200E+01 -.331E+01 -.668E+01 0.634E-04 0.547E-04 0.122E-03 0.257E+02 -.444E+02 0.222E+02 -.276E+02 0.477E+02 -.288E+02 0.200E+01 -.331E+01 0.668E+01 -.634E-04 0.547E-04 -.122E-03 0.257E+02 0.444E+02 0.222E+02 -.276E+02 -.477E+02 -.288E+02 0.200E+01 0.331E+01 0.668E+01 -.634E-04 -.547E-04 -.122E-03 -.257E+02 0.444E+02 -.222E+02 0.276E+02 -.477E+02 0.288E+02 -.200E+01 0.331E+01 -.668E+01 0.634E-04 -.547E-04 0.122E-03 -.622E+02 0.329E+02 0.514E+02 0.687E+02 -.348E+02 -.562E+02 -.648E+01 0.189E+01 0.481E+01 0.585E-04 -.115E-02 -.147E-03 0.622E+02 0.329E+02 -.514E+02 -.687E+02 -.348E+02 0.562E+02 0.648E+01 0.189E+01 -.481E+01 -.585E-04 -.115E-02 0.147E-03 0.622E+02 -.329E+02 -.514E+02 -.687E+02 0.348E+02 0.562E+02 0.648E+01 -.189E+01 -.481E+01 -.585E-04 0.115E-02 0.147E-03 -.622E+02 -.329E+02 0.514E+02 0.687E+02 0.348E+02 -.562E+02 -.648E+01 -.189E+01 0.481E+01 0.585E-04 0.115E-02 -.147E-03 -.981E+01 0.532E+02 -.296E+02 0.101E+02 -.581E+02 0.363E+02 -.155E+00 0.486E+01 -.666E+01 -.208E-03 -.129E-02 -.123E-03 0.981E+01 0.532E+02 0.296E+02 -.101E+02 -.581E+02 -.363E+02 0.155E+00 0.486E+01 0.666E+01 0.208E-03 -.129E-02 0.123E-03 0.981E+01 -.532E+02 0.296E+02 -.101E+02 0.581E+02 -.363E+02 0.155E+00 -.486E+01 0.666E+01 0.208E-03 0.129E-02 0.123E-03 -.981E+01 -.532E+02 -.296E+02 0.101E+02 0.581E+02 0.363E+02 -.155E+00 -.486E+01 -.666E+01 -.208E-03 0.129E-02 -.123E-03 -.563E+01 0.794E+02 -.143E+01 0.646E+01 -.873E+02 0.634E+00 -.846E+00 0.773E+01 0.767E+00 -.201E-03 -.695E-03 0.131E-03 0.563E+01 0.794E+02 0.143E+01 -.646E+01 -.873E+02 -.634E+00 0.846E+00 0.773E+01 -.767E+00 0.201E-03 -.695E-03 -.131E-03 0.563E+01 -.794E+02 0.143E+01 -.646E+01 0.873E+02 -.634E+00 0.846E+00 -.773E+01 -.767E+00 0.201E-03 0.695E-03 -.131E-03 -.563E+01 -.794E+02 -.143E+01 0.646E+01 0.873E+02 0.634E+00 -.846E+00 -.773E+01 0.767E+00 -.201E-03 0.695E-03 0.131E-03 0.462E+02 -.109E+02 0.190E+02 -.531E+02 0.126E+02 -.225E+02 0.690E+01 -.170E+01 0.350E+01 0.374E-03 -.631E-03 0.223E-03 -.462E+02 -.109E+02 -.190E+02 0.531E+02 0.126E+02 0.225E+02 -.690E+01 -.170E+01 -.350E+01 -.374E-03 -.631E-03 -.223E-03 -.462E+02 0.109E+02 -.190E+02 0.531E+02 -.126E+02 0.225E+02 -.690E+01 0.170E+01 -.350E+01 -.374E-03 0.631E-03 -.223E-03 0.462E+02 0.109E+02 0.190E+02 -.531E+02 -.126E+02 -.225E+02 0.690E+01 0.170E+01 0.350E+01 0.374E-03 0.631E-03 0.223E-03 -.581E+02 -.640E-05 0.140E+02 0.652E+02 -.166E-11 -.163E+02 -.714E+01 0.000E+00 0.230E+01 0.671E-03 -.546E-08 -.381E-03 0.581E+02 0.640E-05 -.140E+02 -.652E+02 0.164E-11 0.163E+02 0.714E+01 0.000E+00 -.230E+01 -.671E-03 0.546E-08 0.381E-03 0.142E+02 -.157E-05 -.786E+02 -.146E+02 -.103E-11 0.866E+02 0.377E+00 0.212E-21 -.805E+01 0.584E-03 -.687E-08 -.891E-04 -.142E+02 0.157E-05 0.786E+02 0.146E+02 0.936E-12 -.866E+02 -.377E+00 -.212E-21 0.805E+01 -.584E-03 0.687E-08 0.891E-04 ----------------------------------------------------------------------------------------------- -.778E-10 -.119E-09 -.490E-10 -.322E-12 -.560E-12 -.355E-12 -.124E-13 -.151E-13 0.533E-14 -.761E-11 -.194E-10 0.149E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39247 0.00000 3.90448 -0.035071 0.000000 0.024088 5.43038 0.00000 5.40370 0.035071 -0.000000 -0.024088 2.86410 0.00000 8.65727 0.037785 -0.000000 0.003463 15.95874 0.00000 0.65090 -0.037785 0.000000 -0.003463 22.81884 4.91294 7.79541 0.020250 0.010385 -0.027853 15.72966 4.91294 1.32024 -0.020250 0.010385 0.027853 5.86683 3.05541 1.41650 -0.020250 -0.010385 0.027853 12.95601 3.05541 7.89168 0.020250 -0.010385 -0.027853 9.41142 0.00000 4.65409 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.48001 3.98418 4.70222 0.000000 0.000000 0.000000 14.34283 3.98418 4.60596 0.000000 0.000000 0.000000 19.52000 3.99703 2.18111 0.002580 -0.016975 0.072091 19.02850 3.99703 6.93454 -0.002580 -0.016975 -0.072091 9.16567 3.97132 7.03080 -0.002580 0.016975 -0.072091 9.65717 3.97132 2.27738 0.002580 0.016975 0.072091 21.18276 5.26092 4.71200 -0.014330 -0.018928 -0.036359 17.36573 5.26092 4.40366 0.014330 -0.018928 0.036359 7.50291 2.70743 4.49992 0.014330 0.018928 0.036359 11.31994 2.70743 4.80826 -0.014330 0.018928 -0.036359 16.91895 2.71636 9.21110 0.097032 -0.196522 -0.077797 21.62954 2.71636 -0.09544 -0.097032 -0.196522 0.077797 11.76672 5.25199 0.00082 -0.097032 0.196522 0.077797 7.05613 5.25199 9.30736 0.097032 0.196522 -0.077797 3.86243 0.00000 2.41673 0.084243 0.000000 0.021509 14.96042 0.00000 6.89144 -0.084243 -0.000000 -0.021509 2.11650 0.00000 5.51895 0.001213 0.000000 0.045195 16.70635 0.00000 3.78922 -0.001213 0.000000 -0.045195 23.24932 6.17658 1.09534 -0.006651 0.016315 0.003748 15.29918 6.17658 8.02031 0.006651 0.016315 -0.003748 5.43635 1.79177 8.11657 0.006651 -0.016315 -0.003748 13.38649 1.79177 1.19161 -0.006651 -0.016315 0.003748 20.27371 3.82653 8.53468 -0.098290 0.147024 -0.116590 18.27478 3.82653 0.58097 0.098290 0.147024 0.116590 8.41196 4.14183 0.67724 0.098290 -0.147024 0.116590 10.41089 4.14183 8.63094 -0.098290 -0.147024 -0.116590 20.78986 4.14775 3.82922 -0.002103 -0.009583 -0.116335 17.75864 4.14775 5.28643 0.002103 -0.009583 0.116335 7.89581 3.82060 5.38269 0.002103 0.009583 0.116335 10.92703 3.82060 3.92548 -0.002103 0.009583 -0.116335 20.59590 5.07577 6.05181 -0.065651 0.028126 0.073863 17.95260 5.07577 3.06384 0.065651 0.028126 -0.073863 8.08977 2.89258 3.16011 0.065651 -0.028126 -0.073863 10.73307 2.89258 6.14807 -0.065651 -0.028126 0.073863 20.74223 6.56503 4.10597 -0.094459 0.035007 -0.010690 17.80627 6.56503 5.00968 0.094459 0.035007 0.010690 7.94344 1.40332 5.10594 0.094459 -0.035007 0.010690 10.87940 1.40332 4.20224 -0.094459 -0.035007 -0.010690 20.20033 1.41554 8.84578 0.061947 0.090098 -0.020360 18.34816 1.41554 0.26987 -0.061947 0.090098 0.020360 8.48534 6.55281 0.36613 -0.061947 -0.090098 0.020360 10.33751 6.55281 8.94204 0.061947 -0.090098 -0.020360 21.08937 2.91968 1.28175 0.035997 0.052070 -0.006205 17.45913 2.91968 7.83390 -0.035997 0.052070 0.006205 7.59630 5.04867 7.93016 -0.035997 -0.052070 0.006205 11.22654 5.04867 1.37802 0.035997 -0.052070 -0.006205 22.66551 5.35174 4.83082 0.136943 -0.061793 0.000525 15.88299 5.35174 4.28483 -0.136943 -0.061793 -0.000525 6.02016 2.61661 4.38109 -0.136943 0.061793 -0.000525 12.80268 2.61661 4.92708 0.136943 0.061793 0.000525 3.36943 2.65296 0.11677 0.140379 -0.014944 -0.011273 15.45342 2.65296 9.19141 -0.140379 -0.014944 0.011273 25.31624 5.31539 9.09515 -0.140379 0.014944 0.011273 13.23225 5.31539 0.02051 0.140379 0.014944 -0.011273 0.78215 0.00000 2.00009 -0.240598 0.000000 -0.157398 18.04069 0.00000 7.30808 0.240598 0.000000 0.157398 9.95294 0.00000 6.59248 -0.068522 0.000000 0.074299 8.86991 0.00000 2.71570 0.068522 0.000000 -0.074299 3.55757 2.71350 6.05886 -0.039984 -0.027239 -0.044550 15.26528 2.71350 3.24931 0.039984 -0.027239 0.044550 25.12810 5.25485 3.15305 0.039984 0.027239 0.044550 13.42039 5.25485 5.96260 -0.039984 0.027239 -0.044550 20.25258 5.80190 1.49553 -0.029388 0.042000 0.013628 18.29591 5.80190 7.62013 0.029388 0.042000 -0.013628 8.43309 2.16645 7.71639 0.029388 -0.042000 -0.013628 10.38976 2.16645 1.59179 -0.029388 -0.042000 0.013628 19.51818 2.14935 6.10277 0.051482 0.061706 0.024172 19.03032 2.14935 3.01288 -0.051482 0.061706 -0.024172 9.16749 5.81900 3.10914 -0.051482 -0.061706 -0.024172 9.65535 5.81900 6.19903 0.051482 -0.061706 0.024172 3.58797 2.97879 3.15585 -0.091455 0.137351 -0.005213 15.23487 2.97879 6.15233 0.091455 0.137351 0.005213 25.09770 4.98956 6.05607 0.091455 -0.137351 0.005213 13.45080 4.98956 3.05959 -0.091455 -0.137351 -0.005213 12.18043 0.00000 7.97820 -0.069029 0.000000 0.081580 6.64242 0.00000 1.32997 0.069029 -0.000000 -0.081580 1.76119 0.00000 1.92320 0.301007 0.000000 0.109519 17.06166 0.00000 7.38497 -0.301007 0.000000 -0.109519 0.62635 0.00000 2.96202 -0.038469 0.000000 0.030481 18.19650 0.00000 6.34615 0.038469 -0.000000 -0.030481 10.84238 0.00000 7.04714 -0.010889 0.000000 0.004500 7.98047 0.00000 2.26104 0.010889 0.000000 -0.004500 9.30083 0.00000 7.31346 0.106884 -0.000000 0.064316 9.52201 0.00000 1.99471 -0.106884 0.000000 -0.064316 4.18046 2.40862 6.78797 0.020999 -0.014702 0.052524 14.64239 2.40862 2.52021 -0.020999 -0.014702 -0.052524 24.50521 5.55973 2.42394 -0.020999 0.014702 -0.052524 14.04328 5.55973 6.69171 0.020999 0.014702 0.052524 3.04501 1.90920 5.78727 -0.017432 0.078317 -0.008832 15.77784 1.90920 3.52090 0.017432 0.078317 0.008832 25.64066 6.05915 3.42464 0.017432 -0.078317 0.008832 12.90783 6.05915 5.69101 -0.017432 -0.078317 -0.008832 21.09275 5.72287 0.98824 0.065792 0.017869 0.013710 17.45575 5.72287 8.12741 -0.065792 0.017869 -0.013710 7.59292 2.24548 8.22367 -0.065792 -0.017869 -0.013710 11.22992 2.24548 1.08451 0.065792 -0.017869 0.013710 20.53030 6.22292 2.35000 -0.045047 -0.005059 -0.097204 18.01819 6.22292 6.76565 0.045047 -0.005059 0.097204 8.15537 1.74543 6.86191 0.045047 0.005059 0.097204 10.66748 1.74543 2.44627 -0.045047 0.005059 -0.097204 20.29478 1.91924 5.55619 -0.000288 0.037552 -0.058649 18.25372 1.91924 3.55946 0.000288 0.037552 0.058649 8.39089 6.04911 3.65572 0.000288 -0.037552 0.058649 10.43195 6.04911 5.65245 -0.000288 -0.037552 -0.058649 19.55986 1.56274 6.88559 0.119442 -0.031719 0.123295 18.98863 1.56274 2.23006 -0.119442 -0.031719 -0.123295 9.12581 6.40561 2.32633 -0.119442 0.031719 -0.123295 9.69704 6.40561 6.98185 0.119442 0.031719 0.123295 3.68672 2.00220 3.05433 0.013652 -0.109076 -0.014447 15.13613 2.00220 6.25384 -0.013652 -0.109076 0.014447 24.99895 5.96615 6.15758 -0.013652 0.109076 0.014447 13.54954 5.96615 2.95807 0.013652 0.109076 -0.014447 22.45050 3.17714 2.52351 0.056067 0.009014 0.005395 16.09800 3.17714 6.59214 -0.056067 0.009014 -0.005395 6.23517 4.79121 6.68840 -0.056067 -0.009014 -0.005395 12.58767 4.79121 2.61977 0.056067 -0.009014 0.005395 13.13232 0.00000 7.70039 0.038141 0.000000 -0.075053 5.69052 0.00000 1.60779 -0.038141 -0.000000 0.075053 12.15897 0.00000 8.96161 -0.048008 0.000000 -0.090255 6.66388 0.00000 0.34656 0.048008 0.000000 0.090255 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7624422553 eV energy without entropy= -688.7624422553 energy(sigma->0) = -688.76244226 d Force = 0.1237315E-02[-0.452E-03, 0.293E-02] d Energy = 0.1772848E-02-0.536E-03 d Force = 0.1757429E+01[ 0.179E+01, 0.172E+01] d Ewald = 0.4084613E+00 0.135E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3429357E-02 (-0.2972908E+00) number of electron 560.0000033 magnetization augmentation part 35.1296327 magnetization free energy = -0.676119540553E+03 energy without entropy= -0.676119540553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5434688E-02 (-0.6044110E-02) number of electron 560.0000033 magnetization augmentation part 35.1332793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9168 0.9168 free energy = -0.676124975241E+03 energy without entropy= -0.676124975241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2393029E-03 (-0.1166761E-03) number of electron 560.0000033 magnetization augmentation part 35.1331128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5358 0.9807 2.0910 free energy = -0.676124735938E+03 energy without entropy= -0.676124735938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3560074E-04 (-0.9611181E-04) number of electron 560.0000033 magnetization augmentation part 35.1318022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4061 2.3348 0.9418 0.9418 free energy = -0.676124771539E+03 energy without entropy= -0.676124771539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9139840E-06 (-0.1640870E-04) number of electron 560.0000033 magnetization augmentation part 35.1323362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 2.5113 1.0481 1.0481 0.8371 free energy = -0.676124772453E+03 energy without entropy= -0.676124772453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.1263557E-05 (-0.4493087E-05) number of electron 560.0000033 magnetization augmentation part 35.1323362 magnetization free energy = -0.676124773717E+03 energy without entropy= -0.676124773717E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3740 2 -35.3740 3 -35.0223 4 -35.0223 5 -34.8528 6 -34.8528 7 -34.8528 8 -34.8528 9 -38.8167 10 -39.1189 11 -38.8530 12 -38.8531 13 -38.8746 14 -38.8746 15 -38.8746 16 -38.8746 17 -94.9788 18 -94.9788 19 -94.9788 20 -94.9788 21 -94.7391 22 -94.7391 23 -94.7391 24 -94.7391 25 -93.7245 26 -93.7245 27 -93.4102 28 -93.4102 29 -93.1003 30 -93.1003 31 -93.1003 32 -93.1003 33 -74.3355 34 -74.3355 35 -74.3355 36 -74.3355 37 -74.4509 38 -74.4509 39 -74.4509 40 -74.4509 41 -74.4987 42 -74.4987 43 -74.4987 44 -74.4987 45 -74.6773 46 -74.6773 47 -74.6773 48 -74.6773 49 -74.4640 50 -74.4640 51 -74.4640 52 -74.4640 53 -74.3813 54 -74.3814 55 -74.3813 56 -74.3814 57 -74.5820 58 -74.5820 59 -74.5820 60 -74.5820 61 -74.0691 62 -74.0691 63 -74.0691 64 -74.0691 65 -75.2204 66 -75.2204 67 -74.6548 68 -74.6548 69 -74.9704 70 -74.9704 71 -74.9704 72 -74.9704 73 -74.7569 74 -74.7569 75 -74.7569 76 -74.7569 77 -75.1314 78 -75.1314 79 -75.1314 80 -75.1314 81 -74.9483 82 -74.9483 83 -74.9483 84 -74.9483 85 -74.8085 86 -74.8085 87 -38.6917 88 -38.6917 89 -39.0919 90 -39.0919 91 -37.8109 92 -37.8109 93 -38.7099 94 -38.7099 95 -38.0927 96 -38.0927 97 -38.0927 98 -38.0927 99 -38.4819 100 -38.4819 101 -38.4819 102 -38.4819 103 -38.2289 104 -38.2288 105 -38.2289 106 -38.2288 107 -38.2987 108 -38.2988 109 -38.2987 110 -38.2988 111 -38.7746 112 -38.7746 113 -38.7746 114 -38.7746 115 -38.7439 116 -38.7439 117 -38.7439 118 -38.7439 119 -38.4702 120 -38.4702 121 -38.4702 122 -38.4702 123 -38.2472 124 -38.2472 125 -38.2472 126 -38.2472 127 -38.3197 128 -38.3197 129 -38.4272 130 -38.4272 E-fermi : -0.0788 XC(G=0): -8.6536 alpha+bet : -7.8970 Fermi energy: -0.0788152199 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0958 2.00000 2 -28.0958 2.00000 3 -27.7598 2.00000 4 -27.7598 2.00000 5 -27.5880 2.00000 6 -27.5879 2.00000 7 -27.5805 2.00000 8 -27.5804 2.00000 9 -23.4687 2.00000 10 -23.4586 2.00000 11 -23.4078 2.00000 12 -23.4041 2.00000 13 -23.1790 2.00000 14 -23.1719 2.00000 15 -23.1095 2.00000 16 -23.1038 2.00000 17 -20.0782 2.00000 18 -20.0466 2.00000 19 -19.8747 2.00000 20 -19.8273 2.00000 21 -19.7619 2.00000 22 -19.7607 2.00000 23 -19.7467 2.00000 24 -19.7348 2.00000 25 -19.7091 2.00000 26 -19.6949 2.00000 27 -19.6421 2.00000 28 -19.6401 2.00000 29 -19.5813 2.00000 30 -19.5811 2.00000 31 -19.5717 2.00000 32 -19.5382 2.00000 33 -19.5250 2.00000 34 -19.5186 2.00000 35 -19.5081 2.00000 36 -19.5045 2.00000 37 -19.3031 2.00000 38 -19.2704 2.00000 39 -19.2251 2.00000 40 -19.2212 2.00000 41 -19.1982 2.00000 42 -19.1838 2.00000 43 -19.1799 2.00000 44 -19.1684 2.00000 45 -19.1656 2.00000 46 -19.1637 2.00000 47 -19.0951 2.00000 48 -19.0781 2.00000 49 -19.0730 2.00000 50 -19.0343 2.00000 51 -19.0177 2.00000 52 -18.9735 2.00000 53 -18.9669 2.00000 54 -18.9638 2.00000 55 -18.9351 2.00000 56 -18.9107 2.00000 57 -18.9086 2.00000 58 -18.9086 2.00000 59 -18.8896 2.00000 60 -18.8596 2.00000 61 -18.8204 2.00000 62 -18.7889 2.00000 63 -13.3979 2.00000 64 -13.3960 2.00000 65 -12.9832 2.00000 66 -12.9823 2.00000 67 -12.8623 2.00000 68 -12.8595 2.00000 69 -12.7339 2.00000 70 -12.7300 2.00000 71 -11.6135 2.00000 72 -11.6134 2.00000 73 -11.5960 2.00000 74 -11.5942 2.00000 75 -11.5663 2.00000 76 -11.5662 2.00000 77 -11.2963 2.00000 78 -11.2957 2.00000 79 -11.2651 2.00000 80 -11.2608 2.00000 81 -11.2508 2.00000 82 -11.2493 2.00000 83 -11.1774 2.00000 84 -11.1695 2.00000 85 -11.1370 2.00000 86 -11.1305 2.00000 87 -11.1065 2.00000 88 -11.1030 2.00000 89 -11.0837 2.00000 90 -11.0795 2.00000 91 -11.0795 2.00000 92 -11.0772 2.00000 93 -11.0629 2.00000 94 -11.0623 2.00000 95 -9.4642 2.00000 96 -9.2858 2.00000 97 -9.2672 2.00000 98 -9.1475 2.00000 99 -9.0773 2.00000 100 -8.8690 2.00000 101 -8.8602 2.00000 102 -8.6927 2.00000 103 -8.0789 2.00000 104 -7.9842 2.00000 105 -7.7336 2.00000 106 -7.7156 2.00000 107 -7.7156 2.00000 108 -7.6774 2.00000 109 -7.5980 2.00000 110 -7.5807 2.00000 111 -7.5185 2.00000 112 -7.4880 2.00000 113 -7.4745 2.00000 114 -7.4305 2.00000 115 -7.4259 2.00000 116 -7.4224 2.00000 117 -7.3792 2.00000 118 -7.3771 2.00000 119 -7.3315 2.00000 120 -7.3148 2.00000 121 -7.3120 2.00000 122 -7.2326 2.00000 123 -7.2206 2.00000 124 -7.0860 2.00000 125 -7.0266 2.00000 126 -7.0126 2.00000 127 -6.9727 2.00000 128 -6.8997 2.00000 129 -6.7999 2.00000 130 -6.7706 2.00000 131 -6.6429 2.00000 132 -6.6265 2.00000 133 -6.6186 2.00000 134 -6.6132 2.00000 135 -6.5771 2.00000 136 -6.5021 2.00000 137 -6.4263 2.00000 138 -6.4110 2.00000 139 -6.3608 2.00000 140 -6.2668 2.00000 141 -6.2622 2.00000 142 -6.2226 2.00000 143 -6.1191 2.00000 144 -6.1078 2.00000 145 -5.9873 2.00000 146 -5.9774 2.00000 147 -5.7745 2.00000 148 -5.7277 2.00000 149 -5.3265 2.00000 150 -5.2878 2.00000 151 -5.1163 2.00000 152 -5.0780 2.00000 153 -5.0362 2.00000 154 -4.9839 2.00000 155 -4.9278 2.00000 156 -4.8373 2.00000 157 -4.8254 2.00000 158 -4.6705 2.00000 159 -4.6371 2.00000 160 -4.5653 2.00000 161 -4.5112 2.00000 162 -4.4472 2.00000 163 -4.3809 2.00000 164 -4.3760 2.00000 165 -4.3504 2.00000 166 -4.3189 2.00000 167 -4.1495 2.00000 168 -4.1443 2.00000 169 -3.7878 2.00000 170 -3.7414 2.00000 171 -3.7133 2.00000 172 -3.6373 2.00000 173 -3.5906 2.00000 174 -3.5713 2.00000 175 -3.5540 2.00000 176 -3.5122 2.00000 177 -3.5028 2.00000 178 -3.4925 2.00000 179 -3.4407 2.00000 180 -3.3936 2.00000 181 -3.3457 2.00000 182 -3.3331 2.00000 183 -3.3054 2.00000 184 -3.2629 2.00000 185 -3.2225 2.00000 186 -3.2112 2.00000 187 -3.1943 2.00000 188 -3.1831 2.00000 189 -3.1449 2.00000 190 -3.1269 2.00000 191 -3.0448 2.00000 192 -3.0243 2.00000 193 -2.9767 2.00000 194 -2.9653 2.00000 195 -2.9360 2.00000 196 -2.8709 2.00000 197 -2.8525 2.00000 198 -2.8512 2.00000 199 -2.8293 2.00000 200 -2.7972 2.00000 201 -2.7816 2.00000 202 -2.6946 2.00000 203 -2.6356 2.00000 204 -2.6196 2.00000 205 -2.6133 2.00000 206 -2.5977 2.00000 207 -2.5524 2.00000 208 -2.5368 2.00000 209 -2.4283 2.00000 210 -2.3960 2.00000 211 -2.3290 2.00000 212 -2.2818 2.00000 213 -2.2766 2.00000 214 -2.2347 2.00000 215 -2.1765 2.00000 216 -2.1718 2.00000 217 -2.1578 2.00000 218 -2.1046 2.00000 219 -1.9804 2.00000 220 -1.9802 2.00000 221 -1.9660 2.00000 222 -1.9220 2.00000 223 -1.9039 2.00000 224 -1.7973 2.00000 225 -1.7738 2.00000 226 -1.7692 2.00000 227 -1.7432 2.00000 228 -1.7085 2.00000 229 -1.6495 2.00000 230 -1.6001 2.00000 231 -1.5854 2.00000 232 -1.5181 2.00000 233 -1.4866 2.00000 234 -1.4741 2.00000 235 -1.4702 2.00000 236 -1.3997 2.00000 237 -1.3153 2.00000 238 -1.3087 2.00000 239 -1.2786 2.00000 240 -1.2422 2.00000 241 -1.2184 2.00000 242 -1.2132 2.00000 243 -1.2111 2.00000 244 -1.2022 2.00000 245 -1.1872 2.00000 246 -1.1250 2.00000 247 -1.1246 2.00000 248 -1.1211 2.00000 249 -1.1205 2.00000 250 -1.0821 2.00000 251 -1.0535 2.00000 252 -1.0233 2.00000 253 -1.0030 2.00000 254 -0.9917 2.00000 255 -0.9733 2.00000 256 -0.9582 2.00000 257 -0.9366 2.00000 258 -0.9140 2.00000 259 -0.9096 2.00000 260 -0.8775 2.00000 261 -0.8704 2.00000 262 -0.8512 2.00000 263 -0.8444 2.00000 264 -0.8408 2.00000 265 -0.8373 2.00000 266 -0.8246 2.00000 267 -0.7821 2.00000 268 -0.7700 2.00000 269 -0.7542 2.00000 270 -0.7348 2.00000 271 -0.7302 2.00000 272 -0.7061 2.00000 273 -0.6709 2.00000 274 -0.6664 2.00000 275 -0.6038 2.00000 276 -0.5857 2.00000 277 -0.5767 2.00000 278 -0.5559 2.00000 279 -0.3773 2.00000 280 -0.3624 2.00000 281 4.6569 0.00000 282 5.8063 0.00000 283 5.9796 0.00000 284 6.4128 0.00000 285 6.4231 0.00000 286 6.5747 0.00000 287 6.6553 0.00000 288 6.6874 0.00000 289 6.8177 0.00000 290 6.8826 0.00000 291 7.0320 0.00000 292 7.0988 0.00000 293 7.1025 0.00000 294 7.1881 0.00000 295 7.2680 0.00000 296 7.3004 0.00000 297 7.3030 0.00000 298 7.4330 0.00000 299 7.4840 0.00000 300 7.6245 0.00000 301 7.6778 0.00000 302 7.6886 0.00000 303 7.7141 0.00000 304 7.7422 0.00000 305 7.8290 0.00000 306 7.8451 0.00000 307 7.8513 0.00000 308 7.8565 0.00000 309 7.9124 0.00000 310 7.9840 0.00000 311 7.9930 0.00000 312 8.0052 0.00000 313 8.0969 0.00000 314 8.0971 0.00000 315 8.1470 0.00000 316 8.1496 0.00000 317 8.1942 0.00000 318 8.2264 0.00000 319 8.2322 0.00000 320 8.2570 0.00000 321 8.2581 0.00000 322 8.2933 0.00000 323 8.3450 0.00000 324 8.3528 0.00000 325 8.4599 0.00000 326 8.4647 0.00000 327 8.5362 0.00000 328 8.5519 0.00000 329 8.5770 0.00000 330 8.6215 0.00000 331 8.6485 0.00000 332 8.6684 0.00000 333 8.7018 0.00000 334 8.7072 0.00000 335 8.7534 0.00000 336 8.7648 0.00000 337 8.7884 0.00000 338 8.8225 0.00000 339 8.8466 0.00000 340 8.8570 0.00000 341 8.8724 0.00000 342 8.8997 0.00000 343 8.9167 0.00000 344 9.0193 0.00000 345 9.0247 0.00000 346 9.0588 0.00000 347 9.0610 0.00000 348 9.0672 0.00000 349 9.1182 0.00000 350 9.1819 0.00000 351 9.2093 0.00000 352 9.2545 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0958 2.00000 2 -28.0958 2.00000 3 -27.7598 2.00000 4 -27.7598 2.00000 5 -27.5880 2.00000 6 -27.5880 2.00000 7 -27.5804 2.00000 8 -27.5804 2.00000 9 -23.4679 2.00000 10 -23.4595 2.00000 11 -23.4086 2.00000 12 -23.4033 2.00000 13 -23.1796 2.00000 14 -23.1714 2.00000 15 -23.1089 2.00000 16 -23.1044 2.00000 17 -20.0782 2.00000 18 -20.0466 2.00000 19 -19.8749 2.00000 20 -19.8286 2.00000 21 -19.7605 2.00000 22 -19.7558 2.00000 23 -19.7502 2.00000 24 -19.7272 2.00000 25 -19.7131 2.00000 26 -19.6998 2.00000 27 -19.6442 2.00000 28 -19.6414 2.00000 29 -19.5822 2.00000 30 -19.5815 2.00000 31 -19.5645 2.00000 32 -19.5411 2.00000 33 -19.5290 2.00000 34 -19.5131 2.00000 35 -19.5093 2.00000 36 -19.5043 2.00000 37 -19.3000 2.00000 38 -19.2728 2.00000 39 -19.2285 2.00000 40 -19.2182 2.00000 41 -19.2004 2.00000 42 -19.1869 2.00000 43 -19.1813 2.00000 44 -19.1686 2.00000 45 -19.1652 2.00000 46 -19.1605 2.00000 47 -19.0910 2.00000 48 -19.0784 2.00000 49 -19.0679 2.00000 50 -19.0410 2.00000 51 -19.0164 2.00000 52 -18.9748 2.00000 53 -18.9656 2.00000 54 -18.9652 2.00000 55 -18.9351 2.00000 56 -18.9096 2.00000 57 -18.9095 2.00000 58 -18.9078 2.00000 59 -18.8894 2.00000 60 -18.8597 2.00000 61 -18.8203 2.00000 62 -18.7891 2.00000 63 -13.3970 2.00000 64 -13.3969 2.00000 65 -12.9831 2.00000 66 -12.9823 2.00000 67 -12.8612 2.00000 68 -12.8607 2.00000 69 -12.7320 2.00000 70 -12.7316 2.00000 71 -11.6137 2.00000 72 -11.6134 2.00000 73 -11.5955 2.00000 74 -11.5947 2.00000 75 -11.5663 2.00000 76 -11.5661 2.00000 77 -11.2960 2.00000 78 -11.2960 2.00000 79 -11.2639 2.00000 80 -11.2630 2.00000 81 -11.2503 2.00000 82 -11.2496 2.00000 83 -11.1737 2.00000 84 -11.1735 2.00000 85 -11.1336 2.00000 86 -11.1335 2.00000 87 -11.1047 2.00000 88 -11.1046 2.00000 89 -11.0824 2.00000 90 -11.0821 2.00000 91 -11.0779 2.00000 92 -11.0778 2.00000 93 -11.0626 2.00000 94 -11.0626 2.00000 95 -9.4450 2.00000 96 -9.3418 2.00000 97 -9.2467 2.00000 98 -9.1252 2.00000 99 -9.0516 2.00000 100 -8.9373 2.00000 101 -8.8174 2.00000 102 -8.7018 2.00000 103 -8.0762 2.00000 104 -7.9848 2.00000 105 -7.7726 2.00000 106 -7.7108 2.00000 107 -7.6820 2.00000 108 -7.6716 2.00000 109 -7.5938 2.00000 110 -7.5923 2.00000 111 -7.4964 2.00000 112 -7.4896 2.00000 113 -7.4621 2.00000 114 -7.4472 2.00000 115 -7.4184 2.00000 116 -7.4154 2.00000 117 -7.3902 2.00000 118 -7.3664 2.00000 119 -7.3392 2.00000 120 -7.3322 2.00000 121 -7.2808 2.00000 122 -7.2459 2.00000 123 -7.1869 2.00000 124 -7.0987 2.00000 125 -7.0912 2.00000 126 -7.0126 2.00000 127 -6.9735 2.00000 128 -6.9430 2.00000 129 -6.7403 2.00000 130 -6.7247 2.00000 131 -6.7088 2.00000 132 -6.6325 2.00000 133 -6.6130 2.00000 134 -6.5820 2.00000 135 -6.5433 2.00000 136 -6.5026 2.00000 137 -6.4584 2.00000 138 -6.4283 2.00000 139 -6.3441 2.00000 140 -6.2860 2.00000 141 -6.2495 2.00000 142 -6.2252 2.00000 143 -6.1133 2.00000 144 -6.1101 2.00000 145 -5.9947 2.00000 146 -5.9678 2.00000 147 -5.7646 2.00000 148 -5.7379 2.00000 149 -5.3127 2.00000 150 -5.2974 2.00000 151 -5.1343 2.00000 152 -5.0672 2.00000 153 -5.0476 2.00000 154 -4.9873 2.00000 155 -4.8850 2.00000 156 -4.8715 2.00000 157 -4.7621 2.00000 158 -4.7300 2.00000 159 -4.6282 2.00000 160 -4.5813 2.00000 161 -4.4592 2.00000 162 -4.4465 2.00000 163 -4.4036 2.00000 164 -4.3861 2.00000 165 -4.3397 2.00000 166 -4.3362 2.00000 167 -4.1592 2.00000 168 -4.1387 2.00000 169 -3.8033 2.00000 170 -3.7524 2.00000 171 -3.6880 2.00000 172 -3.6199 2.00000 173 -3.5942 2.00000 174 -3.5769 2.00000 175 -3.5630 2.00000 176 -3.5503 2.00000 177 -3.4898 2.00000 178 -3.4824 2.00000 179 -3.4344 2.00000 180 -3.4196 2.00000 181 -3.3414 2.00000 182 -3.3409 2.00000 183 -3.2726 2.00000 184 -3.2668 2.00000 185 -3.2186 2.00000 186 -3.2008 2.00000 187 -3.2002 2.00000 188 -3.1687 2.00000 189 -3.1422 2.00000 190 -3.1354 2.00000 191 -3.0566 2.00000 192 -2.9937 2.00000 193 -2.9762 2.00000 194 -2.9403 2.00000 195 -2.9369 2.00000 196 -2.9188 2.00000 197 -2.8897 2.00000 198 -2.8675 2.00000 199 -2.8233 2.00000 200 -2.7817 2.00000 201 -2.7305 2.00000 202 -2.7102 2.00000 203 -2.6298 2.00000 204 -2.6143 2.00000 205 -2.6050 2.00000 206 -2.5990 2.00000 207 -2.5532 2.00000 208 -2.5381 2.00000 209 -2.4323 2.00000 210 -2.3957 2.00000 211 -2.3161 2.00000 212 -2.3084 2.00000 213 -2.2457 2.00000 214 -2.2324 2.00000 215 -2.1743 2.00000 216 -2.1710 2.00000 217 -2.1619 2.00000 218 -2.0817 2.00000 219 -2.0766 2.00000 220 -2.0093 2.00000 221 -1.9185 2.00000 222 -1.9046 2.00000 223 -1.8555 2.00000 224 -1.8261 2.00000 225 -1.7818 2.00000 226 -1.7763 2.00000 227 -1.7338 2.00000 228 -1.7224 2.00000 229 -1.6384 2.00000 230 -1.5967 2.00000 231 -1.5917 2.00000 232 -1.5012 2.00000 233 -1.4957 2.00000 234 -1.4838 2.00000 235 -1.4286 2.00000 236 -1.4264 2.00000 237 -1.3202 2.00000 238 -1.2700 2.00000 239 -1.2686 2.00000 240 -1.2568 2.00000 241 -1.2479 2.00000 242 -1.2162 2.00000 243 -1.2069 2.00000 244 -1.2020 2.00000 245 -1.1658 2.00000 246 -1.1526 2.00000 247 -1.1428 2.00000 248 -1.1194 2.00000 249 -1.1069 2.00000 250 -1.0915 2.00000 251 -1.0337 2.00000 252 -1.0330 2.00000 253 -1.0085 2.00000 254 -0.9983 2.00000 255 -0.9761 2.00000 256 -0.9721 2.00000 257 -0.9386 2.00000 258 -0.9089 2.00000 259 -0.9003 2.00000 260 -0.8856 2.00000 261 -0.8753 2.00000 262 -0.8393 2.00000 263 -0.8334 2.00000 264 -0.8235 2.00000 265 -0.8196 2.00000 266 -0.7909 2.00000 267 -0.7871 2.00000 268 -0.7868 2.00000 269 -0.7800 2.00000 270 -0.7540 2.00000 271 -0.7182 2.00000 272 -0.7179 2.00000 273 -0.6899 2.00000 274 -0.6693 2.00000 275 -0.6181 2.00000 276 -0.5761 2.00000 277 -0.5703 2.00000 278 -0.5281 2.00000 279 -0.3842 2.00000 280 -0.3743 2.00000 281 5.0105 0.00000 282 5.1855 0.00000 283 6.0992 0.00000 284 6.2273 0.00000 285 6.5794 0.00000 286 6.5862 0.00000 287 6.6486 0.00000 288 6.6840 0.00000 289 6.8595 0.00000 290 6.9256 0.00000 291 7.1149 0.00000 292 7.1263 0.00000 293 7.2362 0.00000 294 7.2477 0.00000 295 7.2924 0.00000 296 7.3186 0.00000 297 7.3666 0.00000 298 7.4869 0.00000 299 7.5007 0.00000 300 7.5462 0.00000 301 7.6561 0.00000 302 7.6815 0.00000 303 7.7001 0.00000 304 7.7446 0.00000 305 7.7769 0.00000 306 7.7829 0.00000 307 7.8631 0.00000 308 7.8948 0.00000 309 7.8957 0.00000 310 7.9232 0.00000 311 7.9537 0.00000 312 8.0185 0.00000 313 8.0384 0.00000 314 8.0978 0.00000 315 8.0983 0.00000 316 8.1428 0.00000 317 8.1661 0.00000 318 8.1777 0.00000 319 8.2366 0.00000 320 8.2721 0.00000 321 8.2881 0.00000 322 8.3165 0.00000 323 8.3902 0.00000 324 8.4041 0.00000 325 8.4324 0.00000 326 8.4660 0.00000 327 8.4939 0.00000 328 8.5064 0.00000 329 8.5336 0.00000 330 8.5658 0.00000 331 8.6014 0.00000 332 8.6438 0.00000 333 8.6582 0.00000 334 8.6927 0.00000 335 8.7308 0.00000 336 8.7495 0.00000 337 8.7674 0.00000 338 8.8053 0.00000 339 8.8790 0.00000 340 8.8888 0.00000 341 8.9458 0.00000 342 8.9531 0.00000 343 8.9748 0.00000 344 8.9962 0.00000 345 9.0135 0.00000 346 9.0182 0.00000 347 9.0910 0.00000 348 9.1657 0.00000 349 9.1728 0.00000 350 9.1842 0.00000 351 9.2019 0.00000 352 9.2307 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0958 2.00000 2 -28.0958 2.00000 3 -27.7598 2.00000 4 -27.7598 2.00000 5 -27.5880 2.00000 6 -27.5879 2.00000 7 -27.5805 2.00000 8 -27.5804 2.00000 9 -23.4670 2.00000 10 -23.4604 2.00000 11 -23.4096 2.00000 12 -23.4024 2.00000 13 -23.1801 2.00000 14 -23.1708 2.00000 15 -23.1084 2.00000 16 -23.1050 2.00000 17 -20.0784 2.00000 18 -20.0466 2.00000 19 -19.8745 2.00000 20 -19.8277 2.00000 21 -19.7609 2.00000 22 -19.7519 2.00000 23 -19.7500 2.00000 24 -19.7322 2.00000 25 -19.7188 2.00000 26 -19.6927 2.00000 27 -19.6466 2.00000 28 -19.6429 2.00000 29 -19.5832 2.00000 30 -19.5817 2.00000 31 -19.5582 2.00000 32 -19.5427 2.00000 33 -19.5329 2.00000 34 -19.5116 2.00000 35 -19.5080 2.00000 36 -19.5048 2.00000 37 -19.2961 2.00000 38 -19.2750 2.00000 39 -19.2330 2.00000 40 -19.2150 2.00000 41 -19.2047 2.00000 42 -19.1895 2.00000 43 -19.1787 2.00000 44 -19.1708 2.00000 45 -19.1655 2.00000 46 -19.1579 2.00000 47 -19.0822 2.00000 48 -19.0795 2.00000 49 -19.0636 2.00000 50 -19.0502 2.00000 51 -19.0175 2.00000 52 -18.9747 2.00000 53 -18.9654 2.00000 54 -18.9650 2.00000 55 -18.9355 2.00000 56 -18.9100 2.00000 57 -18.9085 2.00000 58 -18.9076 2.00000 59 -18.8894 2.00000 60 -18.8599 2.00000 61 -18.8204 2.00000 62 -18.7892 2.00000 63 -13.3977 2.00000 64 -13.3962 2.00000 65 -12.9839 2.00000 66 -12.9815 2.00000 67 -12.8619 2.00000 68 -12.8598 2.00000 69 -12.7342 2.00000 70 -12.7295 2.00000 71 -11.6140 2.00000 72 -11.6132 2.00000 73 -11.5953 2.00000 74 -11.5949 2.00000 75 -11.5664 2.00000 76 -11.5660 2.00000 77 -11.2962 2.00000 78 -11.2957 2.00000 79 -11.2643 2.00000 80 -11.2621 2.00000 81 -11.2504 2.00000 82 -11.2502 2.00000 83 -11.1779 2.00000 84 -11.1687 2.00000 85 -11.1363 2.00000 86 -11.1319 2.00000 87 -11.1068 2.00000 88 -11.1026 2.00000 89 -11.0841 2.00000 90 -11.0790 2.00000 91 -11.0789 2.00000 92 -11.0779 2.00000 93 -11.0628 2.00000 94 -11.0625 2.00000 95 -9.4672 2.00000 96 -9.2754 2.00000 97 -9.2530 2.00000 98 -9.1200 2.00000 99 -9.0992 2.00000 100 -8.9077 2.00000 101 -8.8966 2.00000 102 -8.6397 2.00000 103 -8.0759 2.00000 104 -7.9893 2.00000 105 -7.7513 2.00000 106 -7.7336 2.00000 107 -7.7034 2.00000 108 -7.6653 2.00000 109 -7.6266 2.00000 110 -7.5545 2.00000 111 -7.4952 2.00000 112 -7.4759 2.00000 113 -7.4642 2.00000 114 -7.4466 2.00000 115 -7.4306 2.00000 116 -7.4124 2.00000 117 -7.3837 2.00000 118 -7.3411 2.00000 119 -7.3290 2.00000 120 -7.3081 2.00000 121 -7.2897 2.00000 122 -7.2832 2.00000 123 -7.2321 2.00000 124 -7.1116 2.00000 125 -7.0529 2.00000 126 -6.9920 2.00000 127 -6.9856 2.00000 128 -6.9027 2.00000 129 -6.8142 2.00000 130 -6.7846 2.00000 131 -6.6252 2.00000 132 -6.6172 2.00000 133 -6.6095 2.00000 134 -6.5722 2.00000 135 -6.5478 2.00000 136 -6.5130 2.00000 137 -6.4631 2.00000 138 -6.4390 2.00000 139 -6.3525 2.00000 140 -6.2775 2.00000 141 -6.2474 2.00000 142 -6.2184 2.00000 143 -6.1218 2.00000 144 -6.1055 2.00000 145 -6.0045 2.00000 146 -5.9550 2.00000 147 -5.7552 2.00000 148 -5.7488 2.00000 149 -5.3399 2.00000 150 -5.2512 2.00000 151 -5.1536 2.00000 152 -5.0763 2.00000 153 -5.0303 2.00000 154 -4.9937 2.00000 155 -4.9146 2.00000 156 -4.8446 2.00000 157 -4.7669 2.00000 158 -4.7042 2.00000 159 -4.6253 2.00000 160 -4.5989 2.00000 161 -4.5039 2.00000 162 -4.4077 2.00000 163 -4.3972 2.00000 164 -4.3739 2.00000 165 -4.3498 2.00000 166 -4.3483 2.00000 167 -4.1635 2.00000 168 -4.1360 2.00000 169 -3.8199 2.00000 170 -3.7230 2.00000 171 -3.7152 2.00000 172 -3.6178 2.00000 173 -3.5919 2.00000 174 -3.5873 2.00000 175 -3.5537 2.00000 176 -3.5253 2.00000 177 -3.5122 2.00000 178 -3.4526 2.00000 179 -3.4369 2.00000 180 -3.4289 2.00000 181 -3.3820 2.00000 182 -3.3062 2.00000 183 -3.2883 2.00000 184 -3.2742 2.00000 185 -3.2111 2.00000 186 -3.2103 2.00000 187 -3.1734 2.00000 188 -3.1684 2.00000 189 -3.1624 2.00000 190 -3.1191 2.00000 191 -3.0455 2.00000 192 -3.0233 2.00000 193 -2.9786 2.00000 194 -2.9650 2.00000 195 -2.9020 2.00000 196 -2.9019 2.00000 197 -2.8917 2.00000 198 -2.8682 2.00000 199 -2.7911 2.00000 200 -2.7853 2.00000 201 -2.7407 2.00000 202 -2.6894 2.00000 203 -2.6328 2.00000 204 -2.6229 2.00000 205 -2.6156 2.00000 206 -2.5933 2.00000 207 -2.5808 2.00000 208 -2.5171 2.00000 209 -2.4386 2.00000 210 -2.3973 2.00000 211 -2.3498 2.00000 212 -2.2719 2.00000 213 -2.2409 2.00000 214 -2.2243 2.00000 215 -2.2080 2.00000 216 -2.1673 2.00000 217 -2.1641 2.00000 218 -2.0928 2.00000 219 -1.9918 2.00000 220 -1.9759 2.00000 221 -1.9481 2.00000 222 -1.9225 2.00000 223 -1.9155 2.00000 224 -1.8042 2.00000 225 -1.7860 2.00000 226 -1.7695 2.00000 227 -1.7640 2.00000 228 -1.7127 2.00000 229 -1.6420 2.00000 230 -1.6027 2.00000 231 -1.5793 2.00000 232 -1.5021 2.00000 233 -1.4922 2.00000 234 -1.4840 2.00000 235 -1.4336 2.00000 236 -1.4134 2.00000 237 -1.3091 2.00000 238 -1.2969 2.00000 239 -1.2596 2.00000 240 -1.2556 2.00000 241 -1.2548 2.00000 242 -1.2444 2.00000 243 -1.2046 2.00000 244 -1.1805 2.00000 245 -1.1767 2.00000 246 -1.1626 2.00000 247 -1.1518 2.00000 248 -1.1092 2.00000 249 -1.0793 2.00000 250 -1.0723 2.00000 251 -1.0459 2.00000 252 -1.0175 2.00000 253 -1.0082 2.00000 254 -0.9964 2.00000 255 -0.9890 2.00000 256 -0.9653 2.00000 257 -0.9339 2.00000 258 -0.9170 2.00000 259 -0.9026 2.00000 260 -0.8908 2.00000 261 -0.8788 2.00000 262 -0.8554 2.00000 263 -0.8499 2.00000 264 -0.8342 2.00000 265 -0.8149 2.00000 266 -0.8107 2.00000 267 -0.7847 2.00000 268 -0.7832 2.00000 269 -0.7459 2.00000 270 -0.7299 2.00000 271 -0.7212 2.00000 272 -0.7160 2.00000 273 -0.6876 2.00000 274 -0.6825 2.00000 275 -0.6263 2.00000 276 -0.5867 2.00000 277 -0.5664 2.00000 278 -0.5266 2.00000 279 -0.3788 2.00000 280 -0.3709 2.00000 281 5.2111 0.00000 282 5.3853 0.00000 283 5.4513 0.00000 284 6.0514 0.00000 285 6.5379 0.00000 286 6.6457 0.00000 287 6.8149 0.00000 288 6.8649 0.00000 289 6.9706 0.00000 290 7.0043 0.00000 291 7.0714 0.00000 292 7.1558 0.00000 293 7.2876 0.00000 294 7.2949 0.00000 295 7.3429 0.00000 296 7.3565 0.00000 297 7.3868 0.00000 298 7.4293 0.00000 299 7.4563 0.00000 300 7.5230 0.00000 301 7.5314 0.00000 302 7.7036 0.00000 303 7.7569 0.00000 304 7.7738 0.00000 305 7.7883 0.00000 306 7.8290 0.00000 307 7.8436 0.00000 308 7.8800 0.00000 309 7.8952 0.00000 310 7.9363 0.00000 311 7.9711 0.00000 312 8.0128 0.00000 313 8.0211 0.00000 314 8.0513 0.00000 315 8.0801 0.00000 316 8.1095 0.00000 317 8.1526 0.00000 318 8.1918 0.00000 319 8.2037 0.00000 320 8.2355 0.00000 321 8.2367 0.00000 322 8.3245 0.00000 323 8.3910 0.00000 324 8.3981 0.00000 325 8.4516 0.00000 326 8.4774 0.00000 327 8.4908 0.00000 328 8.5251 0.00000 329 8.5459 0.00000 330 8.5890 0.00000 331 8.6444 0.00000 332 8.6479 0.00000 333 8.6610 0.00000 334 8.7065 0.00000 335 8.7125 0.00000 336 8.7268 0.00000 337 8.7792 0.00000 338 8.8047 0.00000 339 8.8381 0.00000 340 8.8438 0.00000 341 8.8574 0.00000 342 8.8748 0.00000 343 8.9222 0.00000 344 8.9783 0.00000 345 8.9955 0.00000 346 9.0387 0.00000 347 9.0398 0.00000 348 9.1750 0.00000 349 9.1843 0.00000 350 9.2156 0.00000 351 9.2407 0.00000 352 9.2488 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0958 2.00000 2 -28.0958 2.00000 3 -27.7598 2.00000 4 -27.7598 2.00000 5 -27.5880 2.00000 6 -27.5879 2.00000 7 -27.5805 2.00000 8 -27.5804 2.00000 9 -23.4684 2.00000 10 -23.4583 2.00000 11 -23.4076 2.00000 12 -23.4040 2.00000 13 -23.1793 2.00000 14 -23.1722 2.00000 15 -23.1096 2.00000 16 -23.1039 2.00000 17 -20.0724 2.00000 18 -20.0549 2.00000 19 -19.8900 2.00000 20 -19.8103 2.00000 21 -19.7704 2.00000 22 -19.7504 2.00000 23 -19.7460 2.00000 24 -19.7294 2.00000 25 -19.7034 2.00000 26 -19.7019 2.00000 27 -19.6426 2.00000 28 -19.6405 2.00000 29 -19.5855 2.00000 30 -19.5810 2.00000 31 -19.5803 2.00000 32 -19.5272 2.00000 33 -19.5225 2.00000 34 -19.5178 2.00000 35 -19.5100 2.00000 36 -19.5037 2.00000 37 -19.3005 2.00000 38 -19.2683 2.00000 39 -19.2248 2.00000 40 -19.2225 2.00000 41 -19.1983 2.00000 42 -19.1833 2.00000 43 -19.1807 2.00000 44 -19.1655 2.00000 45 -19.1650 2.00000 46 -19.1581 2.00000 47 -19.0920 2.00000 48 -19.0870 2.00000 49 -19.0742 2.00000 50 -19.0413 2.00000 51 -19.0138 2.00000 52 -18.9735 2.00000 53 -18.9670 2.00000 54 -18.9655 2.00000 55 -18.9367 2.00000 56 -18.9116 2.00000 57 -18.9109 2.00000 58 -18.9091 2.00000 59 -18.8887 2.00000 60 -18.8585 2.00000 61 -18.8203 2.00000 62 -18.7891 2.00000 63 -13.4012 2.00000 64 -13.4003 2.00000 65 -12.9772 2.00000 66 -12.9757 2.00000 67 -12.8623 2.00000 68 -12.8587 2.00000 69 -12.7345 2.00000 70 -12.7287 2.00000 71 -11.6144 2.00000 72 -11.6137 2.00000 73 -11.5963 2.00000 74 -11.5945 2.00000 75 -11.5691 2.00000 76 -11.5685 2.00000 77 -11.2969 2.00000 78 -11.2964 2.00000 79 -11.2653 2.00000 80 -11.2608 2.00000 81 -11.2508 2.00000 82 -11.2491 2.00000 83 -11.1789 2.00000 84 -11.1703 2.00000 85 -11.1369 2.00000 86 -11.1304 2.00000 87 -11.1066 2.00000 88 -11.1027 2.00000 89 -11.0826 2.00000 90 -11.0797 2.00000 91 -11.0789 2.00000 92 -11.0785 2.00000 93 -11.0628 2.00000 94 -11.0614 2.00000 95 -9.4018 2.00000 96 -9.2163 2.00000 97 -9.2047 2.00000 98 -9.2043 2.00000 99 -9.0195 2.00000 100 -8.9674 2.00000 101 -8.9320 2.00000 102 -8.7590 2.00000 103 -8.0442 2.00000 104 -8.0294 2.00000 105 -7.8448 2.00000 106 -7.7063 2.00000 107 -7.7042 2.00000 108 -7.6796 2.00000 109 -7.5536 2.00000 110 -7.5432 2.00000 111 -7.5177 2.00000 112 -7.4997 2.00000 113 -7.4856 2.00000 114 -7.4507 2.00000 115 -7.4485 2.00000 116 -7.4408 2.00000 117 -7.3954 2.00000 118 -7.3425 2.00000 119 -7.3377 2.00000 120 -7.3241 2.00000 121 -7.2455 2.00000 122 -7.2068 2.00000 123 -7.1991 2.00000 124 -7.1352 2.00000 125 -7.0895 2.00000 126 -6.9739 2.00000 127 -6.9060 2.00000 128 -6.8986 2.00000 129 -6.7642 2.00000 130 -6.7463 2.00000 131 -6.6941 2.00000 132 -6.6521 2.00000 133 -6.5796 2.00000 134 -6.5673 2.00000 135 -6.5585 2.00000 136 -6.5037 2.00000 137 -6.3888 2.00000 138 -6.3632 2.00000 139 -6.3544 2.00000 140 -6.3127 2.00000 141 -6.3082 2.00000 142 -6.1876 2.00000 143 -6.1761 2.00000 144 -6.1530 2.00000 145 -5.9795 2.00000 146 -5.9737 2.00000 147 -5.7648 2.00000 148 -5.7225 2.00000 149 -5.3332 2.00000 150 -5.2620 2.00000 151 -5.0887 2.00000 152 -5.0733 2.00000 153 -5.0166 2.00000 154 -4.9954 2.00000 155 -4.9570 2.00000 156 -4.8493 2.00000 157 -4.8018 2.00000 158 -4.6777 2.00000 159 -4.5760 2.00000 160 -4.5415 2.00000 161 -4.5239 2.00000 162 -4.4724 2.00000 163 -4.4234 2.00000 164 -4.3788 2.00000 165 -4.3539 2.00000 166 -4.3213 2.00000 167 -4.2233 2.00000 168 -4.2043 2.00000 169 -3.7882 2.00000 170 -3.7786 2.00000 171 -3.7349 2.00000 172 -3.6191 2.00000 173 -3.6045 2.00000 174 -3.5692 2.00000 175 -3.4972 2.00000 176 -3.4659 2.00000 177 -3.4217 2.00000 178 -3.4156 2.00000 179 -3.3912 2.00000 180 -3.3684 2.00000 181 -3.3381 2.00000 182 -3.2885 2.00000 183 -3.2623 2.00000 184 -3.2221 2.00000 185 -3.2118 2.00000 186 -3.1924 2.00000 187 -3.1740 2.00000 188 -3.1698 2.00000 189 -3.1357 2.00000 190 -3.1031 2.00000 191 -3.0944 2.00000 192 -3.0880 2.00000 193 -2.9863 2.00000 194 -2.9742 2.00000 195 -2.9679 2.00000 196 -2.9078 2.00000 197 -2.8926 2.00000 198 -2.8748 2.00000 199 -2.8556 2.00000 200 -2.8302 2.00000 201 -2.7549 2.00000 202 -2.6845 2.00000 203 -2.6739 2.00000 204 -2.6617 2.00000 205 -2.6603 2.00000 206 -2.6328 2.00000 207 -2.5939 2.00000 208 -2.5719 2.00000 209 -2.4075 2.00000 210 -2.3949 2.00000 211 -2.3218 2.00000 212 -2.2704 2.00000 213 -2.2677 2.00000 214 -2.2506 2.00000 215 -2.2108 2.00000 216 -2.2002 2.00000 217 -2.1491 2.00000 218 -2.0074 2.00000 219 -1.9717 2.00000 220 -1.9525 2.00000 221 -1.9000 2.00000 222 -1.8985 2.00000 223 -1.8673 2.00000 224 -1.8319 2.00000 225 -1.7665 2.00000 226 -1.7549 2.00000 227 -1.7521 2.00000 228 -1.7292 2.00000 229 -1.5913 2.00000 230 -1.5753 2.00000 231 -1.5599 2.00000 232 -1.5546 2.00000 233 -1.5113 2.00000 234 -1.5103 2.00000 235 -1.4676 2.00000 236 -1.4308 2.00000 237 -1.3181 2.00000 238 -1.2964 2.00000 239 -1.2814 2.00000 240 -1.2367 2.00000 241 -1.2193 2.00000 242 -1.2139 2.00000 243 -1.2085 2.00000 244 -1.1771 2.00000 245 -1.1750 2.00000 246 -1.1486 2.00000 247 -1.1278 2.00000 248 -1.1049 2.00000 249 -1.0945 2.00000 250 -1.0662 2.00000 251 -1.0647 2.00000 252 -1.0437 2.00000 253 -0.9873 2.00000 254 -0.9812 2.00000 255 -0.9801 2.00000 256 -0.9576 2.00000 257 -0.9559 2.00000 258 -0.9263 2.00000 259 -0.9190 2.00000 260 -0.9068 2.00000 261 -0.8832 2.00000 262 -0.8722 2.00000 263 -0.8577 2.00000 264 -0.8325 2.00000 265 -0.8228 2.00000 266 -0.8223 2.00000 267 -0.8060 2.00000 268 -0.7978 2.00000 269 -0.7763 2.00000 270 -0.7698 2.00000 271 -0.7528 2.00000 272 -0.7007 2.00000 273 -0.6743 2.00000 274 -0.6674 2.00000 275 -0.6116 2.00000 276 -0.5801 2.00000 277 -0.5770 2.00000 278 -0.5525 2.00000 279 -0.3821 2.00000 280 -0.3530 2.00000 281 5.2410 0.00000 282 5.4439 0.00000 283 6.2127 0.00000 284 6.2264 0.00000 285 6.2822 0.00000 286 6.4705 0.00000 287 6.7770 0.00000 288 6.7998 0.00000 289 6.8042 0.00000 290 6.8581 0.00000 291 6.9585 0.00000 292 7.0375 0.00000 293 7.0486 0.00000 294 7.1347 0.00000 295 7.2161 0.00000 296 7.2620 0.00000 297 7.3439 0.00000 298 7.3554 0.00000 299 7.3660 0.00000 300 7.5798 0.00000 301 7.5945 0.00000 302 7.6453 0.00000 303 7.6903 0.00000 304 7.7453 0.00000 305 7.7611 0.00000 306 7.7997 0.00000 307 7.8250 0.00000 308 7.8440 0.00000 309 7.9815 0.00000 310 7.9916 0.00000 311 8.0158 0.00000 312 8.0444 0.00000 313 8.0484 0.00000 314 8.0627 0.00000 315 8.1332 0.00000 316 8.1355 0.00000 317 8.2086 0.00000 318 8.2332 0.00000 319 8.2446 0.00000 320 8.2912 0.00000 321 8.2936 0.00000 322 8.3231 0.00000 323 8.4305 0.00000 324 8.4566 0.00000 325 8.4699 0.00000 326 8.4904 0.00000 327 8.5511 0.00000 328 8.5946 0.00000 329 8.5948 0.00000 330 8.6417 0.00000 331 8.6766 0.00000 332 8.7273 0.00000 333 8.7631 0.00000 334 8.7792 0.00000 335 8.8269 0.00000 336 8.8370 0.00000 337 8.8577 0.00000 338 8.8745 0.00000 339 8.8747 0.00000 340 8.8864 0.00000 341 8.9010 0.00000 342 8.9184 0.00000 343 8.9402 0.00000 344 8.9548 0.00000 345 9.0101 0.00000 346 9.0610 0.00000 347 9.0707 0.00000 348 9.0848 0.00000 349 9.1207 0.00000 350 9.1290 0.00000 351 9.1791 0.00000 352 9.2390 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0958 2.00000 2 -28.0958 2.00000 3 -27.7598 2.00000 4 -27.7598 2.00000 5 -27.5879 2.00000 6 -27.5879 2.00000 7 -27.5804 2.00000 8 -27.5804 2.00000 9 -23.4676 2.00000 10 -23.4592 2.00000 11 -23.4085 2.00000 12 -23.4031 2.00000 13 -23.1799 2.00000 14 -23.1717 2.00000 15 -23.1091 2.00000 16 -23.1045 2.00000 17 -20.0725 2.00000 18 -20.0551 2.00000 19 -19.8902 2.00000 20 -19.8111 2.00000 21 -19.7659 2.00000 22 -19.7541 2.00000 23 -19.7464 2.00000 24 -19.7184 2.00000 25 -19.7114 2.00000 26 -19.7048 2.00000 27 -19.6446 2.00000 28 -19.6419 2.00000 29 -19.5864 2.00000 30 -19.5810 2.00000 31 -19.5754 2.00000 32 -19.5321 2.00000 33 -19.5251 2.00000 34 -19.5140 2.00000 35 -19.5086 2.00000 36 -19.5030 2.00000 37 -19.2964 2.00000 38 -19.2725 2.00000 39 -19.2288 2.00000 40 -19.2183 2.00000 41 -19.2000 2.00000 42 -19.1859 2.00000 43 -19.1810 2.00000 44 -19.1662 2.00000 45 -19.1630 2.00000 46 -19.1591 2.00000 47 -19.0882 2.00000 48 -19.0785 2.00000 49 -19.0739 2.00000 50 -19.0517 2.00000 51 -19.0129 2.00000 52 -18.9742 2.00000 53 -18.9669 2.00000 54 -18.9658 2.00000 55 -18.9367 2.00000 56 -18.9111 2.00000 57 -18.9107 2.00000 58 -18.9087 2.00000 59 -18.8888 2.00000 60 -18.8590 2.00000 61 -18.8203 2.00000 62 -18.7893 2.00000 63 -13.4008 2.00000 64 -13.4007 2.00000 65 -12.9768 2.00000 66 -12.9761 2.00000 67 -12.8607 2.00000 68 -12.8604 2.00000 69 -12.7315 2.00000 70 -12.7314 2.00000 71 -11.6143 2.00000 72 -11.6140 2.00000 73 -11.5957 2.00000 74 -11.5951 2.00000 75 -11.5689 2.00000 76 -11.5687 2.00000 77 -11.2967 2.00000 78 -11.2966 2.00000 79 -11.2639 2.00000 80 -11.2630 2.00000 81 -11.2502 2.00000 82 -11.2495 2.00000 83 -11.1748 2.00000 84 -11.1746 2.00000 85 -11.1336 2.00000 86 -11.1335 2.00000 87 -11.1046 2.00000 88 -11.1045 2.00000 89 -11.0816 2.00000 90 -11.0813 2.00000 91 -11.0786 2.00000 92 -11.0785 2.00000 93 -11.0622 2.00000 94 -11.0621 2.00000 95 -9.4040 2.00000 96 -9.2137 2.00000 97 -9.1999 2.00000 98 -9.1961 2.00000 99 -9.0232 2.00000 100 -8.9792 2.00000 101 -8.9367 2.00000 102 -8.7514 2.00000 103 -8.0446 2.00000 104 -8.0287 2.00000 105 -7.8485 2.00000 106 -7.7165 2.00000 107 -7.7010 2.00000 108 -7.6513 2.00000 109 -7.5845 2.00000 110 -7.5542 2.00000 111 -7.5355 2.00000 112 -7.4926 2.00000 113 -7.4775 2.00000 114 -7.4594 2.00000 115 -7.4366 2.00000 116 -7.4090 2.00000 117 -7.3879 2.00000 118 -7.3493 2.00000 119 -7.3304 2.00000 120 -7.3124 2.00000 121 -7.2443 2.00000 122 -7.2185 2.00000 123 -7.2002 2.00000 124 -7.1561 2.00000 125 -7.0934 2.00000 126 -6.9655 2.00000 127 -6.9027 2.00000 128 -6.8955 2.00000 129 -6.7612 2.00000 130 -6.7438 2.00000 131 -6.7189 2.00000 132 -6.6623 2.00000 133 -6.5647 2.00000 134 -6.5639 2.00000 135 -6.5556 2.00000 136 -6.5242 2.00000 137 -6.3717 2.00000 138 -6.3678 2.00000 139 -6.3286 2.00000 140 -6.3244 2.00000 141 -6.3069 2.00000 142 -6.1779 2.00000 143 -6.1775 2.00000 144 -6.1705 2.00000 145 -5.9852 2.00000 146 -5.9657 2.00000 147 -5.7541 2.00000 148 -5.7341 2.00000 149 -5.3073 2.00000 150 -5.2757 2.00000 151 -5.0982 2.00000 152 -5.0774 2.00000 153 -5.0248 2.00000 154 -5.0012 2.00000 155 -4.9094 2.00000 156 -4.9020 2.00000 157 -4.7479 2.00000 158 -4.7217 2.00000 159 -4.5707 2.00000 160 -4.5586 2.00000 161 -4.4764 2.00000 162 -4.4694 2.00000 163 -4.4242 2.00000 164 -4.4092 2.00000 165 -4.3523 2.00000 166 -4.3297 2.00000 167 -4.2319 2.00000 168 -4.2003 2.00000 169 -3.7927 2.00000 170 -3.7794 2.00000 171 -3.7204 2.00000 172 -3.6182 2.00000 173 -3.5908 2.00000 174 -3.5822 2.00000 175 -3.5057 2.00000 176 -3.4605 2.00000 177 -3.4225 2.00000 178 -3.4190 2.00000 179 -3.3843 2.00000 180 -3.3786 2.00000 181 -3.3524 2.00000 182 -3.2730 2.00000 183 -3.2500 2.00000 184 -3.2354 2.00000 185 -3.2039 2.00000 186 -3.1848 2.00000 187 -3.1762 2.00000 188 -3.1683 2.00000 189 -3.1428 2.00000 190 -3.1018 2.00000 191 -3.0998 2.00000 192 -3.0755 2.00000 193 -2.9867 2.00000 194 -2.9643 2.00000 195 -2.9510 2.00000 196 -2.8962 2.00000 197 -2.8916 2.00000 198 -2.8558 2.00000 199 -2.8430 2.00000 200 -2.8331 2.00000 201 -2.7647 2.00000 202 -2.7559 2.00000 203 -2.6746 2.00000 204 -2.6671 2.00000 205 -2.6420 2.00000 206 -2.6259 2.00000 207 -2.5968 2.00000 208 -2.5809 2.00000 209 -2.4038 2.00000 210 -2.3757 2.00000 211 -2.3183 2.00000 212 -2.2883 2.00000 213 -2.2731 2.00000 214 -2.2244 2.00000 215 -2.2155 2.00000 216 -2.2019 2.00000 217 -2.1476 2.00000 218 -2.0193 2.00000 219 -1.9821 2.00000 220 -1.9464 2.00000 221 -1.9117 2.00000 222 -1.9110 2.00000 223 -1.8446 2.00000 224 -1.8316 2.00000 225 -1.7738 2.00000 226 -1.7659 2.00000 227 -1.7504 2.00000 228 -1.7453 2.00000 229 -1.5838 2.00000 230 -1.5694 2.00000 231 -1.5632 2.00000 232 -1.5506 2.00000 233 -1.5296 2.00000 234 -1.4938 2.00000 235 -1.4424 2.00000 236 -1.4227 2.00000 237 -1.3181 2.00000 238 -1.2997 2.00000 239 -1.2601 2.00000 240 -1.2565 2.00000 241 -1.2412 2.00000 242 -1.2218 2.00000 243 -1.1970 2.00000 244 -1.1895 2.00000 245 -1.1670 2.00000 246 -1.1590 2.00000 247 -1.1360 2.00000 248 -1.1197 2.00000 249 -1.0873 2.00000 250 -1.0486 2.00000 251 -1.0465 2.00000 252 -1.0411 2.00000 253 -1.0181 2.00000 254 -1.0000 2.00000 255 -0.9773 2.00000 256 -0.9743 2.00000 257 -0.9585 2.00000 258 -0.8968 2.00000 259 -0.8875 2.00000 260 -0.8817 2.00000 261 -0.8584 2.00000 262 -0.8559 2.00000 263 -0.8437 2.00000 264 -0.8392 2.00000 265 -0.8260 2.00000 266 -0.8252 2.00000 267 -0.8161 2.00000 268 -0.8106 2.00000 269 -0.7903 2.00000 270 -0.7877 2.00000 271 -0.7428 2.00000 272 -0.7113 2.00000 273 -0.6908 2.00000 274 -0.6675 2.00000 275 -0.6350 2.00000 276 -0.5788 2.00000 277 -0.5711 2.00000 278 -0.5222 2.00000 279 -0.3799 2.00000 280 -0.3718 2.00000 281 5.4073 0.00000 282 5.7084 0.00000 283 5.7986 0.00000 284 5.8381 0.00000 285 6.3932 0.00000 286 6.4751 0.00000 287 6.6304 0.00000 288 6.7731 0.00000 289 6.8694 0.00000 290 6.9063 0.00000 291 7.0601 0.00000 292 7.0767 0.00000 293 7.1510 0.00000 294 7.1947 0.00000 295 7.2242 0.00000 296 7.3062 0.00000 297 7.3674 0.00000 298 7.4368 0.00000 299 7.4960 0.00000 300 7.5332 0.00000 301 7.5766 0.00000 302 7.6285 0.00000 303 7.6363 0.00000 304 7.7618 0.00000 305 7.8008 0.00000 306 7.8216 0.00000 307 7.8853 0.00000 308 7.8946 0.00000 309 7.9333 0.00000 310 7.9507 0.00000 311 7.9651 0.00000 312 8.0330 0.00000 313 8.0508 0.00000 314 8.0743 0.00000 315 8.1377 0.00000 316 8.1498 0.00000 317 8.1689 0.00000 318 8.1822 0.00000 319 8.2015 0.00000 320 8.2705 0.00000 321 8.3690 0.00000 322 8.4058 0.00000 323 8.4079 0.00000 324 8.4454 0.00000 325 8.4644 0.00000 326 8.4750 0.00000 327 8.4842 0.00000 328 8.5348 0.00000 329 8.5670 0.00000 330 8.5928 0.00000 331 8.6421 0.00000 332 8.6628 0.00000 333 8.6673 0.00000 334 8.7370 0.00000 335 8.7724 0.00000 336 8.7890 0.00000 337 8.8225 0.00000 338 8.8259 0.00000 339 8.8408 0.00000 340 8.8869 0.00000 341 8.9175 0.00000 342 8.9712 0.00000 343 9.0206 0.00000 344 9.0250 0.00000 345 9.0754 0.00000 346 9.1108 0.00000 347 9.1396 0.00000 348 9.1418 0.00000 349 9.1485 0.00000 350 9.1790 0.00000 351 9.2293 0.00000 352 9.2608 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0958 2.00000 2 -28.0958 2.00000 3 -27.7598 2.00000 4 -27.7598 2.00000 5 -27.5880 2.00000 6 -27.5879 2.00000 7 -27.5805 2.00000 8 -27.5804 2.00000 9 -23.4667 2.00000 10 -23.4600 2.00000 11 -23.4095 2.00000 12 -23.4022 2.00000 13 -23.1805 2.00000 14 -23.1712 2.00000 15 -23.1085 2.00000 16 -23.1051 2.00000 17 -20.0727 2.00000 18 -20.0551 2.00000 19 -19.8897 2.00000 20 -19.8099 2.00000 21 -19.7646 2.00000 22 -19.7549 2.00000 23 -19.7467 2.00000 24 -19.7266 2.00000 25 -19.7099 2.00000 26 -19.6984 2.00000 27 -19.6447 2.00000 28 -19.6441 2.00000 29 -19.5883 2.00000 30 -19.5823 2.00000 31 -19.5706 2.00000 32 -19.5330 2.00000 33 -19.5312 2.00000 34 -19.5100 2.00000 35 -19.5074 2.00000 36 -19.5025 2.00000 37 -19.2916 2.00000 38 -19.2755 2.00000 39 -19.2341 2.00000 40 -19.2145 2.00000 41 -19.2028 2.00000 42 -19.1879 2.00000 43 -19.1795 2.00000 44 -19.1673 2.00000 45 -19.1609 2.00000 46 -19.1609 2.00000 47 -19.0811 2.00000 48 -19.0759 2.00000 49 -19.0752 2.00000 50 -19.0527 2.00000 51 -19.0150 2.00000 52 -18.9756 2.00000 53 -18.9675 2.00000 54 -18.9668 2.00000 55 -18.9370 2.00000 56 -18.9101 2.00000 57 -18.9100 2.00000 58 -18.9086 2.00000 59 -18.8883 2.00000 60 -18.8595 2.00000 61 -18.8202 2.00000 62 -18.7895 2.00000 63 -13.4013 2.00000 64 -13.4002 2.00000 65 -12.9765 2.00000 66 -12.9764 2.00000 67 -12.8618 2.00000 68 -12.8591 2.00000 69 -12.7345 2.00000 70 -12.7285 2.00000 71 -11.6142 2.00000 72 -11.6142 2.00000 73 -11.5970 2.00000 74 -11.5938 2.00000 75 -11.5689 2.00000 76 -11.5686 2.00000 77 -11.2970 2.00000 78 -11.2964 2.00000 79 -11.2644 2.00000 80 -11.2620 2.00000 81 -11.2502 2.00000 82 -11.2501 2.00000 83 -11.1795 2.00000 84 -11.1694 2.00000 85 -11.1362 2.00000 86 -11.1318 2.00000 87 -11.1071 2.00000 88 -11.1022 2.00000 89 -11.0829 2.00000 90 -11.0793 2.00000 91 -11.0791 2.00000 92 -11.0786 2.00000 93 -11.0628 2.00000 94 -11.0614 2.00000 95 -9.4058 2.00000 96 -9.2135 2.00000 97 -9.1978 2.00000 98 -9.1816 2.00000 99 -9.0316 2.00000 100 -8.9839 2.00000 101 -8.9450 2.00000 102 -8.7445 2.00000 103 -8.0452 2.00000 104 -8.0286 2.00000 105 -7.8522 2.00000 106 -7.7245 2.00000 107 -7.6879 2.00000 108 -7.6372 2.00000 109 -7.6126 2.00000 110 -7.5496 2.00000 111 -7.5405 2.00000 112 -7.4682 2.00000 113 -7.4612 2.00000 114 -7.4599 2.00000 115 -7.4589 2.00000 116 -7.4343 2.00000 117 -7.3603 2.00000 118 -7.3470 2.00000 119 -7.3239 2.00000 120 -7.2808 2.00000 121 -7.2557 2.00000 122 -7.2542 2.00000 123 -7.1967 2.00000 124 -7.1770 2.00000 125 -7.0840 2.00000 126 -6.9608 2.00000 127 -6.8826 2.00000 128 -6.8792 2.00000 129 -6.7772 2.00000 130 -6.7688 2.00000 131 -6.7201 2.00000 132 -6.6388 2.00000 133 -6.6105 2.00000 134 -6.5985 2.00000 135 -6.5324 2.00000 136 -6.4951 2.00000 137 -6.3655 2.00000 138 -6.3475 2.00000 139 -6.3401 2.00000 140 -6.3218 2.00000 141 -6.3047 2.00000 142 -6.2021 2.00000 143 -6.1769 2.00000 144 -6.1535 2.00000 145 -5.9994 2.00000 146 -5.9487 2.00000 147 -5.7465 2.00000 148 -5.7465 2.00000 149 -5.3216 2.00000 150 -5.2253 2.00000 151 -5.1299 2.00000 152 -5.0688 2.00000 153 -5.0392 2.00000 154 -4.9885 2.00000 155 -4.9346 2.00000 156 -4.8956 2.00000 157 -4.7809 2.00000 158 -4.6683 2.00000 159 -4.5996 2.00000 160 -4.5402 2.00000 161 -4.4790 2.00000 162 -4.4568 2.00000 163 -4.4500 2.00000 164 -4.4007 2.00000 165 -4.3461 2.00000 166 -4.3382 2.00000 167 -4.2328 2.00000 168 -4.2058 2.00000 169 -3.7885 2.00000 170 -3.7790 2.00000 171 -3.7374 2.00000 172 -3.6372 2.00000 173 -3.5759 2.00000 174 -3.5504 2.00000 175 -3.4999 2.00000 176 -3.4354 2.00000 177 -3.4328 2.00000 178 -3.4068 2.00000 179 -3.3966 2.00000 180 -3.3895 2.00000 181 -3.3176 2.00000 182 -3.3042 2.00000 183 -3.2820 2.00000 184 -3.2242 2.00000 185 -3.2072 2.00000 186 -3.1800 2.00000 187 -3.1624 2.00000 188 -3.1496 2.00000 189 -3.1197 2.00000 190 -3.1135 2.00000 191 -3.1063 2.00000 192 -3.0797 2.00000 193 -2.9891 2.00000 194 -2.9792 2.00000 195 -2.9726 2.00000 196 -2.9141 2.00000 197 -2.8889 2.00000 198 -2.8575 2.00000 199 -2.8299 2.00000 200 -2.8173 2.00000 201 -2.7562 2.00000 202 -2.7440 2.00000 203 -2.6795 2.00000 204 -2.6787 2.00000 205 -2.6453 2.00000 206 -2.6037 2.00000 207 -2.5961 2.00000 208 -2.5759 2.00000 209 -2.4380 2.00000 210 -2.3575 2.00000 211 -2.3111 2.00000 212 -2.3042 2.00000 213 -2.2642 2.00000 214 -2.2264 2.00000 215 -2.2151 2.00000 216 -2.1981 2.00000 217 -2.1487 2.00000 218 -2.0070 2.00000 219 -1.9872 2.00000 220 -1.9582 2.00000 221 -1.9216 2.00000 222 -1.9100 2.00000 223 -1.8482 2.00000 224 -1.8284 2.00000 225 -1.7896 2.00000 226 -1.7575 2.00000 227 -1.7551 2.00000 228 -1.7520 2.00000 229 -1.5722 2.00000 230 -1.5635 2.00000 231 -1.5632 2.00000 232 -1.5547 2.00000 233 -1.5293 2.00000 234 -1.4973 2.00000 235 -1.4447 2.00000 236 -1.4000 2.00000 237 -1.2987 2.00000 238 -1.2940 2.00000 239 -1.2864 2.00000 240 -1.2759 2.00000 241 -1.2408 2.00000 242 -1.2310 2.00000 243 -1.2161 2.00000 244 -1.2022 2.00000 245 -1.1796 2.00000 246 -1.1706 2.00000 247 -1.1144 2.00000 248 -1.0964 2.00000 249 -1.0907 2.00000 250 -1.0801 2.00000 251 -1.0307 2.00000 252 -1.0275 2.00000 253 -1.0076 2.00000 254 -0.9906 2.00000 255 -0.9659 2.00000 256 -0.9317 2.00000 257 -0.9233 2.00000 258 -0.9112 2.00000 259 -0.9095 2.00000 260 -0.8977 2.00000 261 -0.8806 2.00000 262 -0.8711 2.00000 263 -0.8612 2.00000 264 -0.8399 2.00000 265 -0.8202 2.00000 266 -0.8190 2.00000 267 -0.8070 2.00000 268 -0.7962 2.00000 269 -0.7851 2.00000 270 -0.7832 2.00000 271 -0.7478 2.00000 272 -0.7041 2.00000 273 -0.6817 2.00000 274 -0.6775 2.00000 275 -0.6557 2.00000 276 -0.5951 2.00000 277 -0.5620 2.00000 278 -0.5203 2.00000 279 -0.3769 2.00000 280 -0.3667 2.00000 281 5.5088 0.00000 282 5.6899 0.00000 283 5.9572 0.00000 284 6.0160 0.00000 285 6.0207 0.00000 286 6.1845 0.00000 287 6.5001 0.00000 288 6.6554 0.00000 289 6.9501 0.00000 290 6.9634 0.00000 291 7.1318 0.00000 292 7.1368 0.00000 293 7.1508 0.00000 294 7.3425 0.00000 295 7.3704 0.00000 296 7.3742 0.00000 297 7.3815 0.00000 298 7.4425 0.00000 299 7.4471 0.00000 300 7.5450 0.00000 301 7.5569 0.00000 302 7.7340 0.00000 303 7.7722 0.00000 304 7.7770 0.00000 305 7.7867 0.00000 306 7.7882 0.00000 307 7.8420 0.00000 308 7.8464 0.00000 309 7.9233 0.00000 310 7.9733 0.00000 311 8.0229 0.00000 312 8.0300 0.00000 313 8.0809 0.00000 314 8.0821 0.00000 315 8.0877 0.00000 316 8.1069 0.00000 317 8.1950 0.00000 318 8.2150 0.00000 319 8.2257 0.00000 320 8.2426 0.00000 321 8.2895 0.00000 322 8.3142 0.00000 323 8.3261 0.00000 324 8.3553 0.00000 325 8.4603 0.00000 326 8.5077 0.00000 327 8.5268 0.00000 328 8.5510 0.00000 329 8.5517 0.00000 330 8.5544 0.00000 331 8.6150 0.00000 332 8.6663 0.00000 333 8.6769 0.00000 334 8.7092 0.00000 335 8.7506 0.00000 336 8.8065 0.00000 337 8.8105 0.00000 338 8.8335 0.00000 339 8.8857 0.00000 340 8.8971 0.00000 341 8.9057 0.00000 342 8.9111 0.00000 343 8.9790 0.00000 344 9.0387 0.00000 345 9.0643 0.00000 346 9.0702 0.00000 347 9.1730 0.00000 348 9.1812 0.00000 349 9.1825 0.00000 350 9.2440 0.00000 351 9.2481 0.00000 352 9.2706 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.127 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.127 -2.144 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.754 0.000 -0.000 -16.507 0.000 -0.000 -0.000 -0.001 0.000 -16.757 0.001 0.000 -16.510 0.001 -0.002 -0.002 -0.000 0.001 -16.757 -0.000 0.001 -16.510 -0.000 -0.000 -16.507 0.000 -0.000 -16.257 0.000 -0.000 -0.000 -0.001 0.000 -16.510 0.001 0.000 -16.260 0.001 -0.002 -0.002 -0.000 0.001 -16.510 -0.000 0.001 -16.260 -0.000 -0.000 -0.003 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.009 -0.037 0.000 0.009 0.038 0.000 0.000 0.001 -0.001 0.001 -0.006 0.216 0.000 0.070 0.038 0.000 -0.063 -0.018 0.000 0.000 -0.001 -0.001 -0.002 0.000 0.000 3.435 0.000 0.000 -1.396 0.000 0.000 0.037 0.002 0.000 0.000 0.000 -0.009 0.070 0.000 3.156 -0.008 0.000 -1.162 0.017 0.000 0.000 0.033 -0.008 -0.003 -0.037 0.038 0.000 -0.008 3.241 0.000 0.017 -1.238 0.000 0.000 -0.019 -0.011 -0.005 0.000 0.000 -1.396 0.000 0.000 1.370 0.000 0.000 -0.028 -0.002 0.000 0.000 0.000 0.009 -0.063 0.000 -1.162 0.017 0.000 1.177 -0.027 0.000 0.000 -0.027 0.010 0.003 0.038 -0.018 0.000 0.017 -1.238 0.000 -0.027 1.245 0.000 0.000 0.014 0.009 0.008 0.000 0.000 0.037 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.033 -0.019 0.000 -0.027 0.014 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.008 -0.011 0.000 0.010 0.009 0.000 0.000 0.001 0.002 0.000 0.001 -0.002 0.000 -0.003 -0.005 0.000 0.003 0.008 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2989364 Edisp (eV): -12.65075 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.43014 1157.43014 1157.43014 Ewald -5439.63509 -8204.88092 -7360.14974 0.00000 0.00000 381.72710 Hartree 5799.97229 3971.15649 4292.60327 -0.00002 0.00002 303.56519 E(xc) -2509.87167 -2514.59527 -2511.20016 0.00016 0.00002 1.06780 Local -8647.81742 -4254.86470 -5231.06565 0.00172 -0.00002 -682.98700 n-local -688.25998 -696.82204 -689.29686 -0.01390 -0.00007 -2.27486 augment 157.56275 170.06710 156.78416 -0.00033 0.00019 0.95780 Kinetic 10185.92785 10389.01569 10197.12836 0.06317 0.00273 -2.96155 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.56361 -14.77141 -14.02217 -0.00000 0.00000 0.30177 ------------------------------------------------------------------------------------- Total 1.74527 1.73508 -1.78867 0.00000 0.00000 -0.60374 in kB 1.87432 1.86338 -1.92092 0.00000 0.00000 -0.64838 external pressure = 0.61 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1491.87 direct lattice vectors reciprocal lattice vectors 19.727462348 0.000000000 -0.194595300 0.050738374 -0.062756218 0.004827217 9.863731174 7.967338003 -0.097297650 0.000000000 0.125512436 0.000000000 -0.903886609 0.000000000 9.500657486 0.001039239 0.000000000 0.105354746 length of vectors 19.728422087 12.679950093 9.543558229 0.080845702 0.125512436 0.105359871 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.121E+03 -.685E-05 0.534E+02 0.120E+03 0.979E-11 -.537E+02 0.873E+00 -.136E-19 0.282E+00 0.168E-02 0.257E-06 0.378E-02 0.121E+03 0.685E-05 -.534E+02 -.120E+03 -.111E-10 0.537E+02 -.873E+00 0.136E-19 -.282E+00 -.168E-02 -.257E-06 -.378E-02 -.147E+03 0.619E-05 0.795E+02 0.146E+03 0.198E-12 -.791E+02 0.578E+00 0.000E+00 -.399E+00 -.492E-02 -.163E-06 -.274E-03 0.147E+03 -.619E-05 -.795E+02 -.146E+03 -.262E-12 0.791E+02 -.578E+00 0.000E+00 0.399E+00 0.492E-02 0.163E-06 0.274E-03 -.283E+02 -.736E+02 -.645E+02 0.278E+02 0.731E+02 0.650E+02 0.462E+00 0.430E+00 -.399E+00 0.183E-02 -.158E-02 -.133E-03 0.283E+02 -.736E+02 0.645E+02 -.278E+02 0.731E+02 -.650E+02 -.462E+00 0.430E+00 0.399E+00 -.183E-02 -.158E-02 0.133E-03 0.283E+02 0.736E+02 0.645E+02 -.278E+02 -.731E+02 -.650E+02 -.462E+00 -.430E+00 0.399E+00 -.183E-02 0.158E-02 0.133E-03 -.283E+02 0.736E+02 -.645E+02 0.278E+02 -.731E+02 0.650E+02 0.462E+00 -.430E+00 -.399E+00 0.183E-02 0.158E-02 -.133E-03 -.816E-12 -.328E-14 -.220E-11 0.286E-11 0.677E-12 0.411E-11 -.131E-26 0.000E+00 0.000E+00 0.445E-12 0.266E-14 -.299E-12 0.443E-13 0.491E-13 0.114E-13 0.241E-12 -.149E-12 0.150E-12 0.374E-26 0.000E+00 0.000E+00 -.743E-13 -.131E-12 -.167E-12 -.258E-13 -.575E-13 -.129E-13 -.268E-11 0.317E-12 -.117E-11 0.404E-26 0.000E+00 -.129E-25 -.473E-12 -.318E-12 -.468E-12 -.421E-12 -.465E-12 0.182E-11 -.800E-12 -.184E-12 -.669E-12 -.315E-25 0.000E+00 -.646E-26 -.768E-13 -.454E-12 0.367E-12 0.287E+01 -.226E+01 0.176E+01 -.282E+01 0.250E+01 -.207E+01 -.489E-01 -.231E+00 0.375E+00 0.371E-03 -.293E-03 0.357E-03 -.287E+01 -.226E+01 -.176E+01 0.282E+01 0.250E+01 0.207E+01 0.489E-01 -.231E+00 -.375E+00 -.371E-03 -.293E-03 -.357E-03 -.287E+01 0.226E+01 -.176E+01 0.282E+01 -.250E+01 0.207E+01 0.489E-01 0.231E+00 -.375E+00 -.371E-03 0.293E-03 -.357E-03 0.287E+01 0.226E+01 0.176E+01 -.282E+01 -.250E+01 -.207E+01 -.489E-01 0.231E+00 0.375E+00 0.371E-03 0.293E-03 0.357E-03 -.487E+02 -.133E+01 -.927E+01 0.476E+02 -.873E+00 0.938E+01 0.100E+01 0.218E+01 -.143E+00 -.311E-02 -.335E-02 -.188E-02 0.487E+02 -.133E+01 0.927E+01 -.476E+02 -.873E+00 -.938E+01 -.100E+01 0.218E+01 0.143E+00 0.311E-02 -.335E-02 0.188E-02 0.487E+02 0.133E+01 0.927E+01 -.476E+02 0.873E+00 -.938E+01 -.100E+01 -.218E+01 0.143E+00 0.311E-02 0.335E-02 0.188E-02 -.487E+02 0.133E+01 -.927E+01 0.476E+02 0.873E+00 0.938E+01 0.100E+01 -.218E+01 -.143E+00 -.311E-02 0.335E-02 -.188E-02 0.562E+02 -.119E+02 0.368E+01 -.588E+02 0.133E+02 -.362E+01 0.266E+01 -.154E+01 -.107E+00 0.340E-02 -.261E-02 -.207E-02 -.562E+02 -.119E+02 -.368E+01 0.588E+02 0.133E+02 0.362E+01 -.266E+01 -.154E+01 0.107E+00 -.340E-02 -.261E-02 0.207E-02 -.562E+02 0.119E+02 -.368E+01 0.588E+02 -.133E+02 0.362E+01 -.266E+01 0.154E+01 0.107E+00 -.340E-02 0.261E-02 0.207E-02 0.562E+02 0.119E+02 0.368E+01 -.588E+02 -.133E+02 -.362E+01 0.266E+01 0.154E+01 -.107E+00 0.340E-02 0.261E-02 -.207E-02 -.157E+02 0.392E-05 -.534E+02 0.153E+02 -.502E-11 0.536E+02 0.448E+00 0.000E+00 -.176E+00 -.356E-02 -.298E-06 -.530E-02 0.157E+02 -.392E-05 0.534E+02 -.153E+02 0.524E-11 -.536E+02 -.448E+00 0.000E+00 0.176E+00 0.356E-02 0.298E-06 0.530E-02 0.202E+02 0.641E-05 0.484E+02 -.206E+02 0.409E-12 -.489E+02 0.403E+00 0.000E+00 0.613E+00 -.722E-03 -.182E-06 0.123E-02 -.202E+02 -.641E-05 -.484E+02 0.206E+02 -.746E-12 0.489E+02 -.403E+00 0.000E+00 -.613E+00 0.722E-03 0.182E-06 -.123E-02 0.243E+02 -.811E+02 0.331E+02 -.246E+02 0.813E+02 -.335E+02 0.361E+00 -.860E-01 0.398E+00 0.131E-02 -.946E-03 0.113E-02 -.243E+02 -.811E+02 -.331E+02 0.246E+02 0.813E+02 0.335E+02 -.361E+00 -.860E-01 -.398E+00 -.131E-02 -.947E-03 -.113E-02 -.243E+02 0.811E+02 -.331E+02 0.246E+02 -.813E+02 0.335E+02 -.361E+00 0.860E-01 -.398E+00 -.131E-02 0.946E-03 -.113E-02 0.243E+02 0.811E+02 0.331E+02 -.246E+02 -.813E+02 -.335E+02 0.361E+00 0.860E-01 0.398E+00 0.131E-02 0.947E-03 0.113E-02 0.186E+02 -.228E+03 0.106E+03 -.285E+02 0.264E+03 -.126E+03 0.991E+01 -.353E+02 0.205E+02 -.328E-02 0.518E-02 -.443E-02 -.186E+02 -.228E+03 -.106E+03 0.285E+02 0.264E+03 0.126E+03 -.991E+01 -.353E+02 -.205E+02 0.328E-02 0.518E-02 0.443E-02 -.186E+02 0.228E+03 -.106E+03 0.285E+02 -.264E+03 0.126E+03 -.991E+01 0.353E+02 -.205E+02 0.328E-02 -.518E-02 0.443E-02 0.186E+02 0.228E+03 0.106E+03 -.285E+02 -.264E+03 -.126E+03 0.991E+01 0.353E+02 0.205E+02 -.328E-02 -.518E-02 -.443E-02 0.112E+02 0.220E+03 0.108E+03 -.197E+02 -.257E+03 -.131E+03 0.853E+01 0.373E+02 0.222E+02 0.394E-02 0.708E-03 -.254E-03 -.112E+02 0.220E+03 -.108E+03 0.197E+02 -.257E+03 0.131E+03 -.853E+01 0.373E+02 -.222E+02 -.394E-02 0.708E-03 0.254E-03 -.112E+02 -.220E+03 -.108E+03 0.197E+02 0.257E+03 0.131E+03 -.853E+01 -.373E+02 -.222E+02 -.394E-02 -.708E-03 0.254E-03 0.112E+02 -.220E+03 0.108E+03 -.197E+02 0.257E+03 -.131E+03 0.853E+01 -.373E+02 0.222E+02 0.394E-02 -.708E-03 -.254E-03 0.400E+02 0.117E+02 -.234E+03 -.543E+02 -.133E+02 0.275E+03 0.143E+02 0.166E+01 -.411E+02 -.318E-02 -.451E-03 -.125E-02 -.400E+02 0.117E+02 0.234E+03 0.543E+02 -.133E+02 -.275E+03 -.143E+02 0.166E+01 0.411E+02 0.318E-02 -.451E-03 0.125E-02 -.400E+02 -.117E+02 0.234E+03 0.543E+02 0.133E+02 -.275E+03 -.143E+02 -.166E+01 0.411E+02 0.318E-02 0.451E-03 0.125E-02 0.400E+02 -.117E+02 -.234E+03 -.543E+02 0.133E+02 0.275E+03 0.143E+02 -.166E+01 -.411E+02 -.318E-02 0.451E-03 -.125E-02 -.763E+01 -.201E+03 0.103E+03 -.653E+00 0.236E+03 -.120E+03 0.826E+01 -.343E+02 0.169E+02 -.176E-02 -.771E-03 -.609E-03 0.763E+01 -.201E+03 -.103E+03 0.653E+00 0.236E+03 0.120E+03 -.826E+01 -.343E+02 -.169E+02 0.176E-02 -.772E-03 0.609E-03 0.763E+01 0.201E+03 -.103E+03 0.653E+00 -.236E+03 0.120E+03 -.826E+01 0.343E+02 -.169E+02 0.176E-02 0.771E-03 0.609E-03 -.763E+01 0.201E+03 0.103E+03 -.653E+00 -.236E+03 -.120E+03 0.826E+01 0.343E+02 0.169E+02 -.176E-02 0.772E-03 -.609E-03 0.807E+00 0.183E+03 0.112E+03 -.107E+02 -.215E+03 -.129E+03 0.100E+02 0.318E+02 0.171E+02 -.350E-02 0.329E-02 -.716E-02 -.807E+00 0.183E+03 -.112E+03 0.107E+02 -.215E+03 0.129E+03 -.100E+02 0.318E+02 -.171E+02 0.350E-02 0.329E-02 0.716E-02 -.807E+00 -.183E+03 -.112E+03 0.107E+02 0.215E+03 0.129E+03 -.100E+02 -.318E+02 -.171E+02 0.350E-02 -.329E-02 0.716E-02 0.807E+00 -.183E+03 0.112E+03 -.107E+02 0.215E+03 -.129E+03 0.100E+02 -.318E+02 0.171E+02 -.350E-02 -.329E-02 -.716E-02 0.213E+02 -.262E+02 -.214E+03 -.339E+02 0.279E+02 0.252E+03 0.127E+02 -.165E+01 -.387E+02 -.397E-02 0.184E-02 -.200E-02 -.213E+02 -.262E+02 0.214E+03 0.339E+02 0.279E+02 -.252E+03 -.127E+02 -.165E+01 0.387E+02 0.397E-02 0.184E-02 0.200E-02 -.213E+02 0.262E+02 0.214E+03 0.339E+02 -.279E+02 -.252E+03 -.127E+02 0.165E+01 0.387E+02 0.397E-02 -.184E-02 0.200E-02 0.213E+02 0.262E+02 -.214E+03 -.339E+02 -.279E+02 0.252E+03 0.127E+02 0.165E+01 -.387E+02 -.397E-02 -.184E-02 -.200E-02 -.242E+03 -.515E+02 -.165E+02 0.282E+03 0.585E+02 0.212E+02 -.404E+02 -.703E+01 -.472E+01 0.837E-04 -.379E-02 0.327E-02 0.242E+03 -.515E+02 0.165E+02 -.282E+03 0.585E+02 -.212E+02 0.404E+02 -.703E+01 0.472E+01 -.837E-04 -.379E-02 -.327E-02 0.242E+03 0.515E+02 0.165E+02 -.282E+03 -.585E+02 -.212E+02 0.404E+02 0.703E+01 0.472E+01 -.837E-04 0.379E-02 -.327E-02 -.242E+03 0.515E+02 -.165E+02 0.282E+03 -.585E+02 0.212E+02 -.404E+02 0.703E+01 -.472E+01 0.837E-04 0.379E-02 0.327E-02 -.280E+03 0.153E+02 0.314E+01 0.327E+03 -.175E+02 -.198E+01 -.473E+02 0.211E+01 -.121E+01 0.303E-02 -.212E-02 -.986E-03 0.280E+03 0.153E+02 -.314E+01 -.327E+03 -.175E+02 0.198E+01 0.473E+02 0.211E+01 0.121E+01 -.303E-02 -.212E-02 0.986E-03 0.280E+03 -.153E+02 -.314E+01 -.327E+03 0.175E+02 0.198E+01 0.473E+02 -.211E+01 0.121E+01 -.303E-02 0.212E-02 0.986E-03 -.280E+03 -.153E+02 0.314E+01 0.327E+03 0.175E+02 -.198E+01 -.473E+02 -.211E+01 -.121E+01 0.303E-02 0.212E-02 -.986E-03 0.923E+00 -.135E-04 -.113E+03 -.248E+02 0.243E-11 0.852E+02 0.236E+02 -.271E-19 0.272E+02 -.168E-02 -.139E-06 -.171E-01 -.923E+00 0.135E-04 0.113E+03 0.248E+02 -.384E-11 -.852E+02 -.236E+02 0.271E-19 -.272E+02 0.168E-02 0.139E-06 0.171E-01 -.455E+01 0.810E-05 -.110E+03 0.303E+01 0.552E-11 0.774E+02 0.149E+01 0.000E+00 0.331E+02 -.558E-02 -.325E-07 -.302E-02 0.455E+01 -.810E-05 0.110E+03 -.303E+01 -.316E-11 -.774E+02 -.149E+01 0.000E+00 -.331E+02 0.558E-02 0.325E-07 0.302E-02 0.267E+02 0.512E+02 -.751E+01 -.324E+02 -.185E+02 -.123E+01 0.564E+01 -.327E+02 0.874E+01 -.188E-02 -.536E-02 -.676E-02 -.267E+02 0.512E+02 0.751E+01 0.324E+02 -.185E+02 0.123E+01 -.564E+01 -.327E+02 -.874E+01 0.188E-02 -.536E-02 0.676E-02 -.267E+02 -.512E+02 0.751E+01 0.324E+02 0.185E+02 0.123E+01 -.564E+01 0.327E+02 -.874E+01 0.188E-02 0.536E-02 0.676E-02 0.267E+02 -.512E+02 -.751E+01 -.324E+02 0.185E+02 -.123E+01 0.564E+01 0.327E+02 0.874E+01 -.188E-02 0.536E-02 -.676E-02 0.227E+02 -.114E+03 0.150E+03 -.600E+02 0.110E+03 -.164E+03 0.372E+02 0.429E+01 0.142E+02 0.147E-02 0.208E-02 -.218E-02 -.227E+02 -.114E+03 -.150E+03 0.600E+02 0.110E+03 0.164E+03 -.372E+02 0.429E+01 -.142E+02 -.147E-02 0.208E-02 0.218E-02 -.227E+02 0.114E+03 -.150E+03 0.600E+02 -.110E+03 0.164E+03 -.372E+02 -.429E+01 -.142E+02 -.147E-02 -.208E-02 0.218E-02 0.227E+02 0.114E+03 0.150E+03 -.600E+02 -.110E+03 -.164E+03 0.372E+02 -.429E+01 0.142E+02 0.147E-02 -.208E-02 -.218E-02 0.143E+01 0.747E+02 0.108E+03 -.322E+02 -.523E+02 -.119E+03 0.308E+02 -.223E+02 0.116E+02 -.328E-02 0.365E-02 -.163E-03 -.143E+01 0.747E+02 -.108E+03 0.322E+02 -.523E+02 0.119E+03 -.308E+02 -.223E+02 -.116E+02 0.328E-02 0.365E-02 0.163E-03 -.143E+01 -.747E+02 -.108E+03 0.322E+02 0.523E+02 0.119E+03 -.308E+02 0.223E+02 -.116E+02 0.328E-02 -.365E-02 0.163E-03 0.143E+01 -.747E+02 0.108E+03 -.322E+02 0.523E+02 -.119E+03 0.308E+02 0.223E+02 0.116E+02 -.328E-02 -.365E-02 -.163E-03 -.238E+02 0.252E+02 -.264E+02 0.454E+02 -.260E+01 0.386E+02 -.217E+02 -.225E+02 -.122E+02 -.371E-02 0.476E-02 -.479E-02 0.238E+02 0.252E+02 0.264E+02 -.454E+02 -.260E+01 -.386E+02 0.217E+02 -.225E+02 0.122E+02 0.371E-02 0.476E-02 0.479E-02 0.238E+02 -.252E+02 0.264E+02 -.454E+02 0.260E+01 -.386E+02 0.217E+02 0.225E+02 0.122E+02 0.371E-02 -.476E-02 0.479E-02 -.238E+02 -.252E+02 -.264E+02 0.454E+02 0.260E+01 0.386E+02 -.217E+02 0.225E+02 -.122E+02 -.371E-02 -.476E-02 -.479E-02 0.451E+02 -.128E-04 -.500E+02 -.736E+02 -.713E-11 0.270E+02 0.285E+02 -.271E-19 0.230E+02 -.290E-02 0.460E-07 0.782E-02 -.451E+02 0.128E-04 0.500E+02 0.736E+02 0.727E-11 -.270E+02 -.285E+02 0.271E-19 -.230E+02 0.290E-02 -.460E-07 -.782E-02 -.757E+02 -.768E-05 -.147E+02 0.840E+02 0.412E-12 0.142E+02 -.797E+01 0.169E-20 0.659E+00 -.138E-03 -.729E-08 -.100E-02 0.757E+02 0.768E-05 0.147E+02 -.840E+02 -.519E-12 -.142E+02 0.797E+01 -.169E-20 -.659E+00 0.138E-03 0.729E-08 0.100E-02 0.897E+01 -.112E-05 -.974E+02 -.105E+02 0.354E-12 0.106E+03 0.146E+01 -.339E-20 -.826E+01 -.248E-03 -.263E-07 -.169E-03 -.897E+01 0.112E-05 0.974E+02 0.105E+02 -.658E-12 -.106E+03 -.146E+01 0.339E-20 0.826E+01 0.248E-03 0.263E-07 0.169E-03 -.518E+02 0.360E-05 -.435E+02 0.584E+02 -.551E-12 0.468E+02 -.661E+01 0.000E+00 -.329E+01 0.298E-03 0.218E-07 0.237E-03 0.518E+02 -.360E-05 0.435E+02 -.584E+02 0.731E-12 -.468E+02 0.661E+01 0.000E+00 0.329E+01 -.298E-03 -.218E-07 -.237E-03 0.524E+02 0.183E-05 -.856E+02 -.580E+02 0.812E-12 0.919E+02 0.569E+01 0.000E+00 -.621E+01 -.431E-03 -.284E-07 0.764E-04 -.524E+02 -.183E-05 0.856E+02 0.580E+02 -.491E-12 -.919E+02 -.569E+01 0.000E+00 0.621E+01 0.431E-03 0.284E-07 -.764E-04 -.353E+02 0.276E+02 -.484E+02 0.396E+02 -.296E+02 0.535E+02 -.435E+01 0.193E+01 -.510E+01 0.117E-03 -.271E-03 -.197E-04 0.353E+02 0.276E+02 0.484E+02 -.396E+02 -.296E+02 -.535E+02 0.435E+01 0.193E+01 0.510E+01 -.117E-03 -.270E-03 0.198E-04 0.353E+02 -.276E+02 0.484E+02 -.396E+02 0.296E+02 -.535E+02 0.435E+01 -.193E+01 0.510E+01 -.117E-03 0.271E-03 0.197E-04 -.353E+02 -.276E+02 -.484E+02 0.396E+02 0.296E+02 0.535E+02 -.435E+01 -.193E+01 -.510E+01 0.117E-03 0.270E-03 -.198E-04 0.396E+02 0.649E+02 0.200E+02 -.437E+02 -.709E+02 -.221E+02 0.407E+01 0.610E+01 0.218E+01 0.503E-04 0.303E-03 -.864E-04 -.396E+02 0.649E+02 -.200E+02 0.437E+02 -.709E+02 0.221E+02 -.407E+01 0.610E+01 -.218E+01 -.503E-04 0.303E-03 0.865E-04 -.396E+02 -.649E+02 -.200E+02 0.437E+02 0.709E+02 0.221E+02 -.407E+01 -.610E+01 -.218E+01 -.503E-04 -.303E-03 0.864E-04 0.396E+02 -.649E+02 0.200E+02 -.437E+02 0.709E+02 -.221E+02 0.407E+01 -.610E+01 0.218E+01 0.503E-04 -.303E-03 -.865E-04 -.596E+02 -.175E+02 0.527E+02 0.664E+02 0.169E+02 -.569E+02 -.670E+01 0.675E+00 0.432E+01 -.364E-03 -.109E-03 0.123E-03 0.596E+02 -.175E+02 -.527E+02 -.664E+02 0.169E+02 0.569E+02 0.670E+01 0.675E+00 -.432E+01 0.364E-03 -.109E-03 -.123E-03 0.596E+02 0.175E+02 -.527E+02 -.664E+02 -.169E+02 0.569E+02 0.670E+01 -.675E+00 -.432E+01 0.364E-03 0.109E-03 -.123E-03 -.596E+02 0.175E+02 0.527E+02 0.664E+02 -.169E+02 -.569E+02 -.670E+01 -.675E+00 0.432E+01 -.364E-03 0.109E-03 0.123E-03 -.262E+02 -.443E+02 -.222E+02 0.282E+02 0.476E+02 0.288E+02 -.204E+01 -.330E+01 -.667E+01 0.261E-04 -.103E-03 0.667E-04 0.262E+02 -.443E+02 0.222E+02 -.282E+02 0.476E+02 -.288E+02 0.204E+01 -.330E+01 0.667E+01 -.261E-04 -.103E-03 -.667E-04 0.262E+02 0.443E+02 0.222E+02 -.282E+02 -.476E+02 -.288E+02 0.204E+01 0.330E+01 0.667E+01 -.261E-04 0.103E-03 -.667E-04 -.262E+02 0.443E+02 -.222E+02 0.282E+02 -.476E+02 0.288E+02 -.204E+01 0.330E+01 -.667E+01 0.261E-04 0.103E-03 0.667E-04 -.619E+02 0.326E+02 0.518E+02 0.684E+02 -.344E+02 -.567E+02 -.645E+01 0.183E+01 0.486E+01 -.117E-03 0.515E-03 -.749E-04 0.619E+02 0.326E+02 -.518E+02 -.684E+02 -.344E+02 0.567E+02 0.645E+01 0.183E+01 -.486E+01 0.117E-03 0.515E-03 0.749E-04 0.619E+02 -.326E+02 -.518E+02 -.684E+02 0.344E+02 0.567E+02 0.645E+01 -.183E+01 -.486E+01 0.117E-03 -.515E-03 0.749E-04 -.619E+02 -.326E+02 0.518E+02 0.684E+02 0.344E+02 -.567E+02 -.645E+01 -.183E+01 0.486E+01 -.117E-03 -.515E-03 -.749E-04 -.106E+02 0.528E+02 -.295E+02 0.110E+02 -.576E+02 0.362E+02 -.257E+00 0.479E+01 -.666E+01 -.663E-04 0.229E-03 0.591E-03 0.106E+02 0.528E+02 0.295E+02 -.110E+02 -.576E+02 -.362E+02 0.257E+00 0.479E+01 0.666E+01 0.662E-04 0.229E-03 -.591E-03 0.106E+02 -.528E+02 0.295E+02 -.110E+02 0.576E+02 -.362E+02 0.257E+00 -.479E+01 0.666E+01 0.663E-04 -.229E-03 -.591E-03 -.106E+02 -.528E+02 -.295E+02 0.110E+02 0.576E+02 0.362E+02 -.257E+00 -.479E+01 -.666E+01 -.662E-04 -.229E-03 0.591E-03 -.564E+01 0.794E+02 -.139E+01 0.646E+01 -.872E+02 0.590E+00 -.846E+00 0.771E+01 0.772E+00 -.217E-03 0.383E-04 -.315E-03 0.564E+01 0.794E+02 0.139E+01 -.646E+01 -.872E+02 -.590E+00 0.846E+00 0.771E+01 -.772E+00 0.217E-03 0.383E-04 0.315E-03 0.564E+01 -.794E+02 0.139E+01 -.646E+01 0.872E+02 -.590E+00 0.846E+00 -.771E+01 -.772E+00 0.217E-03 -.383E-04 0.315E-03 -.564E+01 -.794E+02 -.139E+01 0.646E+01 0.872E+02 0.590E+00 -.846E+00 -.771E+01 0.772E+00 -.217E-03 -.383E-04 -.315E-03 0.463E+02 -.110E+02 0.190E+02 -.532E+02 0.127E+02 -.225E+02 0.691E+01 -.170E+01 0.349E+01 -.395E-03 0.204E-03 -.103E-03 -.463E+02 -.110E+02 -.190E+02 0.532E+02 0.127E+02 0.225E+02 -.691E+01 -.170E+01 -.349E+01 0.395E-03 0.204E-03 0.103E-03 -.463E+02 0.110E+02 -.190E+02 0.532E+02 -.127E+02 0.225E+02 -.691E+01 0.170E+01 -.349E+01 0.395E-03 -.204E-03 0.103E-03 0.463E+02 0.110E+02 0.190E+02 -.532E+02 -.127E+02 -.225E+02 0.691E+01 0.170E+01 0.349E+01 -.395E-03 -.204E-03 -.103E-03 -.579E+02 -.643E-05 0.141E+02 0.650E+02 -.149E-14 -.165E+02 -.711E+01 0.424E-21 0.230E+01 -.263E-03 0.931E-08 0.411E-03 0.579E+02 0.643E-05 -.141E+02 -.650E+02 0.377E-14 0.165E+02 0.711E+01 -.424E-21 -.230E+01 0.263E-03 -.931E-08 -.411E-03 0.141E+02 -.161E-05 -.785E+02 -.145E+02 -.107E-11 0.865E+02 0.366E+00 0.000E+00 -.805E+01 -.132E-03 0.234E-07 -.708E-03 -.141E+02 0.161E-05 0.785E+02 0.145E+02 0.108E-11 -.865E+02 -.366E+00 0.000E+00 0.805E+01 0.132E-03 -.234E-07 0.708E-03 ----------------------------------------------------------------------------------------------- 0.729E-10 -.804E-11 0.159E-09 0.336E-12 -.340E-13 0.412E-12 0.533E-14 -.218E-13 -.178E-14 -.584E-11 -.192E-10 -.119E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39623 0.00000 3.90588 -0.037123 -0.000000 0.020906 5.42735 0.00000 5.40018 0.037123 -0.000000 -0.020906 2.86148 0.00000 8.65580 0.044089 -0.000000 0.001616 15.96210 0.00000 0.65027 -0.044089 -0.000000 -0.001616 22.82233 4.91141 7.79277 0.014587 0.010360 -0.026769 15.72871 4.91141 1.31870 -0.014587 0.010360 0.026769 5.86498 3.05592 1.41600 -0.014587 -0.010360 0.026769 12.95860 3.05592 7.89006 0.014587 -0.010360 -0.026769 9.41179 0.00000 4.65303 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.47992 3.98367 4.70168 0.000000 -0.000000 -0.000000 14.34365 3.98367 4.60438 0.000000 -0.000000 -0.000000 19.52231 3.99766 2.18012 0.005789 -0.010390 0.069468 19.02873 3.99766 6.93134 -0.005789 -0.010390 -0.069468 9.16500 3.96968 7.02864 -0.005789 0.010390 -0.069468 9.65858 3.96968 2.27742 0.005789 0.010390 0.069468 21.18499 5.26114 4.71008 -0.019509 -0.037231 -0.019262 17.36605 5.26114 4.40138 0.019509 -0.037231 0.019262 7.50232 2.70620 4.49868 0.019509 0.037231 0.019262 11.32125 2.70620 4.80738 -0.019509 0.037231 -0.019262 16.91959 2.71678 9.21059 0.078652 -0.136546 -0.053550 21.63145 2.71678 -0.09912 -0.078652 -0.136546 0.053550 11.76772 5.25056 -0.00182 -0.078652 0.136546 0.053550 7.05586 5.25056 9.30788 0.078652 0.136546 -0.053550 3.86084 0.00000 2.41314 0.086800 -0.000000 0.027144 14.96274 0.00000 6.89292 -0.086800 -0.000000 -0.027144 2.11539 0.00000 5.51868 0.002919 -0.000000 0.042807 16.70819 0.00000 3.78738 -0.002919 -0.000000 -0.042807 23.25255 6.17557 1.09357 -0.005668 0.015812 0.004340 15.29849 6.17557 8.01789 0.005668 0.015812 -0.004340 5.43476 1.79177 8.11519 0.005668 -0.015812 -0.004340 13.38882 1.79177 1.19087 -0.005668 -0.015812 0.004340 20.27432 3.82884 8.53086 -0.062485 0.101239 -0.078026 18.27672 3.82884 0.58061 0.062485 0.101239 0.078026 8.41299 4.13849 0.67791 0.062485 -0.101239 0.078026 10.41059 4.13849 8.62815 -0.062485 -0.101239 -0.078026 20.79385 4.14797 3.82686 -0.017714 -0.025307 -0.130075 17.75718 4.14797 5.28461 0.017714 -0.025307 0.130075 7.89345 3.81936 5.38191 0.017714 0.025307 0.130075 10.93012 3.81936 3.92416 -0.017714 0.025307 -0.130075 20.59633 5.07572 6.04922 -0.057518 0.032389 0.066077 17.95470 5.07572 3.06225 0.057518 0.032389 -0.066077 8.09097 2.89162 3.15954 0.057518 -0.032389 -0.066077 10.73260 2.89162 6.14652 -0.057518 -0.032389 0.066077 20.74365 6.56438 4.10349 -0.073896 0.040014 -0.010097 17.80739 6.56438 5.00797 0.073896 0.040014 0.010097 7.94366 1.40296 5.10527 0.073896 -0.040014 0.010097 10.87992 1.40296 4.20079 -0.073896 -0.040014 -0.010097 20.20039 1.41747 8.83977 0.057917 0.075464 -0.023022 18.35065 1.41747 0.27169 -0.057917 0.075464 0.023022 8.48692 6.54987 0.36899 -0.057917 -0.075464 0.023022 10.33666 6.54987 8.93707 0.057917 -0.075464 -0.023022 21.09016 2.92018 1.27762 0.048863 0.043572 -0.016040 17.46088 2.92018 7.83385 -0.048863 0.043572 0.016040 7.59715 5.04716 7.93115 -0.048863 -0.043572 0.016040 11.22643 5.04716 1.37491 0.048863 -0.043572 -0.016040 22.66775 5.34971 4.83028 0.127366 -0.034560 0.001661 15.88328 5.34971 4.28118 -0.127366 -0.034560 -0.001661 6.01955 2.61763 4.37848 -0.127366 0.034560 -0.001661 12.80402 2.61763 4.92758 0.127366 0.034560 0.001661 3.37062 2.65190 0.11571 0.075698 -0.005354 -0.014694 15.45296 2.65190 9.19036 -0.075698 -0.005354 0.014694 25.31669 5.31544 9.09306 -0.075698 0.005354 0.014694 13.23435 5.31544 0.01841 0.075698 0.005354 -0.014694 0.78072 0.00000 1.99387 -0.215804 -0.000000 -0.135197 18.04286 0.00000 7.31219 0.215804 -0.000000 0.135197 9.95166 0.00000 6.58996 -0.043951 -0.000000 0.097692 8.87192 0.00000 2.71610 0.043951 -0.000000 -0.097692 3.55743 2.71097 6.05583 -0.033890 -0.030734 -0.035200 15.26615 2.71097 3.25024 0.033890 -0.030734 0.035200 25.12988 5.25637 3.15294 0.033890 0.030734 0.035200 13.42116 5.25637 5.95853 -0.033890 0.030734 -0.035200 20.25538 5.80280 1.49230 -0.009518 0.039132 0.016678 18.29566 5.80280 7.61917 0.009518 0.039132 -0.016678 8.43193 2.16454 7.71646 0.009518 -0.039132 -0.016678 10.39165 2.16454 1.58960 -0.009518 -0.039132 0.016678 19.51827 2.14916 6.10021 0.055328 0.041113 0.055758 19.03277 2.14916 3.01125 -0.055328 0.041113 -0.055758 9.16904 5.81818 3.10855 -0.055328 -0.041113 -0.055758 9.65454 5.81818 6.19751 0.055328 -0.041113 0.055758 3.58751 2.97965 3.15352 -0.076181 0.111829 0.000667 15.23607 2.97965 6.15254 0.076181 0.111829 -0.000667 25.09980 4.98769 6.05524 0.076181 -0.111829 -0.000667 13.45124 4.98769 3.05623 -0.076181 -0.111829 0.000667 12.18084 0.00000 7.97971 -0.036792 -0.000000 0.043842 6.64274 0.00000 1.32636 0.036792 -0.000000 -0.043842 1.76059 0.00000 1.92676 0.298768 -0.000000 0.093953 17.06299 0.00000 7.37930 -0.298768 -0.000000 -0.093953 0.61748 0.00000 2.95446 -0.054732 -0.000000 0.029635 18.20610 0.00000 6.35160 0.054732 -0.000000 -0.029635 10.83925 0.00000 7.04785 0.003973 -0.000000 -0.010457 7.98432 0.00000 2.25821 -0.003973 -0.000000 0.010457 9.29969 0.00000 7.31068 0.081805 -0.000000 0.068525 9.52388 0.00000 1.99539 -0.081805 -0.000000 -0.068525 4.17999 2.40731 6.78634 0.011129 -0.014365 0.041916 14.64359 2.40731 2.51972 -0.011129 -0.014365 -0.041916 24.50732 5.56002 2.42242 -0.011129 0.014365 -0.041916 14.04372 5.56002 6.68904 0.011129 0.014365 0.041916 3.04494 1.90618 5.78449 -0.013558 0.083950 -0.004590 15.77863 1.90618 3.52157 0.013558 0.083950 0.004590 25.64236 6.06116 3.42428 0.013558 -0.083950 0.004590 12.90868 6.06116 5.68719 -0.013558 -0.083950 -0.004590 21.09239 5.72141 0.97954 0.048393 0.020205 0.027095 17.45865 5.72141 8.13193 -0.048393 0.020205 -0.027095 7.59492 2.24593 8.22923 -0.048393 -0.020205 -0.027095 11.22866 2.24593 1.07684 0.048393 -0.020205 0.027095 20.53955 6.22185 2.34599 -0.051996 -0.008322 -0.111905 18.01148 6.22185 6.76547 0.051996 -0.008322 0.111905 8.14775 1.74549 6.86277 0.051996 0.008322 0.111905 10.67582 1.74549 2.44329 -0.051996 0.008322 -0.111905 20.29239 1.92538 5.54714 -0.009448 0.033413 -0.042715 18.25865 1.92538 3.56432 0.009448 0.033413 0.042715 8.39491 6.04196 3.66162 0.009448 -0.033413 0.042715 10.42866 6.04196 5.64444 -0.009448 -0.033413 -0.042715 19.57260 1.56740 6.88752 0.130064 -0.006095 0.077917 18.97844 1.56740 2.22395 -0.130064 -0.006095 -0.077917 9.11471 6.39994 2.32125 -0.130064 0.006095 -0.077917 9.70887 6.39994 6.98482 0.130064 0.006095 0.077917 3.68659 2.00256 3.05114 0.006317 -0.081365 -0.012462 15.13699 2.00256 6.25493 -0.006317 -0.081365 0.012462 25.00072 5.96478 6.15763 -0.006317 0.081365 0.012462 13.55032 5.96478 2.95384 0.006317 0.081365 -0.012462 22.45157 3.17867 2.52054 0.051073 0.006943 0.002038 16.09947 3.17867 6.59093 -0.051073 0.006943 -0.002038 6.23574 4.78866 6.68823 -0.051073 -0.006943 -0.002038 12.58784 4.78866 2.61783 0.051073 -0.006943 0.002038 13.13308 0.00000 7.69933 -0.004000 -0.000000 -0.054042 5.69050 0.00000 1.60673 0.004000 -0.000000 0.054042 12.16089 0.00000 8.96290 -0.043315 -0.000000 -0.079634 6.66269 0.00000 0.34316 0.043315 -0.000000 0.079634 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7755216972 eV energy without entropy= -688.7755216972 energy(sigma->0) = -688.77552170 d Force = 0.1294599E-01[ 0.116E-01, 0.143E-01] d Energy = 0.1307944E-01-0.133E-03 d Force = 0.3527002E+01[ 0.359E+01, 0.347E+01] d Ewald = 0.4100332E+01-0.573E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013079 1 .order -0.013052 -0.014387 -0.011717 (g-gl).g = 0.107E+00 g.g = 0.909E-01 gl.gl = 0.760E-01 g(Force) = 0.864E-01 g(Stress)= 0.451E-02 ortho =-0.143E-03 gamma = 1.40255 trial = 0.15860 opt step = 0.63441 (harmonic = 0.85455) maximal distance =0.04674652 next E = -688.801201 (d E = -0.03876) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4000787E-01 (-0.2678405E+01) number of electron 560.0000023 magnetization augmentation part 35.1061339 magnetization free energy = -0.676084764580E+03 energy without entropy= -0.676084764580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5004051E-01 (-0.5558966E-01) number of electron 560.0000023 magnetization augmentation part 35.1184452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9075 0.9075 free energy = -0.676134805095E+03 energy without entropy= -0.676134805095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2073697E-02 (-0.1052901E-02) number of electron 560.0000023 magnetization augmentation part 35.1162672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5422 0.9859 2.0986 free energy = -0.676132731398E+03 energy without entropy= -0.676132731398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3707812E-03 (-0.8674282E-03) number of electron 560.0000023 magnetization augmentation part 35.1109700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4160 2.3446 0.9516 0.9516 free energy = -0.676133102179E+03 energy without entropy= -0.676133102179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1422377E-05 (-0.1494980E-03) number of electron 560.0000023 magnetization augmentation part 35.1129487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3703 2.5357 1.0543 1.0543 0.8368 free energy = -0.676133103601E+03 energy without entropy= -0.676133103601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1245200E-04 (-0.3935222E-04) number of electron 560.0000023 magnetization augmentation part 35.1134835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3443 2.5454 1.0252 1.0252 1.0629 1.0629 free energy = -0.676133116053E+03 energy without entropy= -0.676133116053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.1036972E-04 (-0.3981327E-05) number of electron 560.0000023 magnetization augmentation part 35.1134455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 2.7225 1.5772 1.0114 1.0114 1.2095 0.8131 free energy = -0.676133105684E+03 energy without entropy= -0.676133105684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.4906033E-06 (-0.1472900E-05) number of electron 560.0000023 magnetization augmentation part 35.1134455 magnetization free energy = -0.676133105193E+03 energy without entropy= -0.676133105193E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3839 2 -35.3839 3 -35.0144 4 -35.0144 5 -34.8496 6 -34.8496 7 -34.8496 8 -34.8496 9 -38.8116 10 -39.1032 11 -38.8467 12 -38.8467 13 -38.8779 14 -38.8779 15 -38.8779 16 -38.8779 17 -94.9836 18 -94.9836 19 -94.9836 20 -94.9836 21 -94.7510 22 -94.7510 23 -94.7510 24 -94.7510 25 -93.7358 26 -93.7358 27 -93.3902 28 -93.3902 29 -93.0879 30 -93.0879 31 -93.0879 32 -93.0879 33 -74.3195 34 -74.3195 35 -74.3195 36 -74.3195 37 -74.4549 38 -74.4549 39 -74.4549 40 -74.4549 41 -74.4945 42 -74.4945 43 -74.4945 44 -74.4945 45 -74.6906 46 -74.6906 47 -74.6906 48 -74.6906 49 -74.4931 50 -74.4931 51 -74.4931 52 -74.4931 53 -74.3926 54 -74.3927 55 -74.3926 56 -74.3927 57 -74.5896 58 -74.5896 59 -74.5896 60 -74.5896 61 -74.0757 62 -74.0757 63 -74.0757 64 -74.0757 65 -75.1994 66 -75.1994 67 -74.6625 68 -74.6625 69 -74.9473 70 -74.9473 71 -74.9473 72 -74.9473 73 -74.7601 74 -74.7601 75 -74.7601 76 -74.7601 77 -75.1299 78 -75.1299 79 -75.1299 80 -75.1299 81 -74.9439 82 -74.9439 83 -74.9439 84 -74.9439 85 -74.7847 86 -74.7847 87 -38.6602 88 -38.6602 89 -39.0684 90 -39.0684 91 -37.8226 92 -37.8226 93 -38.7175 94 -38.7175 95 -38.0595 96 -38.0595 97 -38.0595 98 -38.0595 99 -38.4483 100 -38.4483 101 -38.4483 102 -38.4483 103 -38.2202 104 -38.2201 105 -38.2202 106 -38.2201 107 -38.2874 108 -38.2873 109 -38.2874 110 -38.2873 111 -38.7643 112 -38.7643 113 -38.7643 114 -38.7643 115 -38.6772 116 -38.6772 117 -38.6772 118 -38.6772 119 -38.4493 120 -38.4493 121 -38.4493 122 -38.4493 123 -38.2559 124 -38.2560 125 -38.2559 126 -38.2560 127 -38.2725 128 -38.2725 129 -38.4125 130 -38.4125 E-fermi : -0.0789 XC(G=0): -8.6558 alpha+bet : -7.8982 Fermi energy: -0.0788807737 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1053 2.00000 2 -28.1053 2.00000 3 -27.7523 2.00000 4 -27.7523 2.00000 5 -27.5850 2.00000 6 -27.5849 2.00000 7 -27.5772 2.00000 8 -27.5771 2.00000 9 -23.4771 2.00000 10 -23.4670 2.00000 11 -23.4169 2.00000 12 -23.4131 2.00000 13 -23.1579 2.00000 14 -23.1507 2.00000 15 -23.0872 2.00000 16 -23.0815 2.00000 17 -20.0511 2.00000 18 -20.0186 2.00000 19 -19.8449 2.00000 20 -19.7972 2.00000 21 -19.7495 2.00000 22 -19.7391 2.00000 23 -19.7288 2.00000 24 -19.7178 2.00000 25 -19.6995 2.00000 26 -19.6800 2.00000 27 -19.6326 2.00000 28 -19.6292 2.00000 29 -19.5611 2.00000 30 -19.5526 2.00000 31 -19.5511 2.00000 32 -19.5273 2.00000 33 -19.5040 2.00000 34 -19.4978 2.00000 35 -19.4857 2.00000 36 -19.4821 2.00000 37 -19.3000 2.00000 38 -19.2658 2.00000 39 -19.2219 2.00000 40 -19.2190 2.00000 41 -19.1968 2.00000 42 -19.1849 2.00000 43 -19.1795 2.00000 44 -19.1739 2.00000 45 -19.1696 2.00000 46 -19.1664 2.00000 47 -19.1155 2.00000 48 -19.0928 2.00000 49 -19.0861 2.00000 50 -19.0548 2.00000 51 -19.0203 2.00000 52 -18.9664 2.00000 53 -18.9597 2.00000 54 -18.9525 2.00000 55 -18.9228 2.00000 56 -18.8986 2.00000 57 -18.8968 2.00000 58 -18.8918 2.00000 59 -18.8753 2.00000 60 -18.8559 2.00000 61 -18.8113 2.00000 62 -18.7894 2.00000 63 -13.4081 2.00000 64 -13.4063 2.00000 65 -12.9673 2.00000 66 -12.9664 2.00000 67 -12.8488 2.00000 68 -12.8460 2.00000 69 -12.7208 2.00000 70 -12.7166 2.00000 71 -11.6214 2.00000 72 -11.6213 2.00000 73 -11.6051 2.00000 74 -11.6034 2.00000 75 -11.5749 2.00000 76 -11.5748 2.00000 77 -11.2876 2.00000 78 -11.2870 2.00000 79 -11.2597 2.00000 80 -11.2554 2.00000 81 -11.2442 2.00000 82 -11.2427 2.00000 83 -11.1755 2.00000 84 -11.1677 2.00000 85 -11.1341 2.00000 86 -11.1278 2.00000 87 -11.1037 2.00000 88 -11.1001 2.00000 89 -11.0801 2.00000 90 -11.0761 2.00000 91 -11.0758 2.00000 92 -11.0735 2.00000 93 -11.0595 2.00000 94 -11.0589 2.00000 95 -9.4711 2.00000 96 -9.2927 2.00000 97 -9.2747 2.00000 98 -9.1626 2.00000 99 -9.0852 2.00000 100 -8.8881 2.00000 101 -8.8759 2.00000 102 -8.7097 2.00000 103 -8.0529 2.00000 104 -7.9488 2.00000 105 -7.7339 2.00000 106 -7.6994 2.00000 107 -7.6963 2.00000 108 -7.6593 2.00000 109 -7.5956 2.00000 110 -7.5743 2.00000 111 -7.5075 2.00000 112 -7.4702 2.00000 113 -7.4669 2.00000 114 -7.4189 2.00000 115 -7.4145 2.00000 116 -7.4117 2.00000 117 -7.3631 2.00000 118 -7.3588 2.00000 119 -7.3137 2.00000 120 -7.3080 2.00000 121 -7.3002 2.00000 122 -7.2297 2.00000 123 -7.2174 2.00000 124 -7.0772 2.00000 125 -7.0182 2.00000 126 -7.0119 2.00000 127 -6.9639 2.00000 128 -6.8986 2.00000 129 -6.8044 2.00000 130 -6.7715 2.00000 131 -6.6454 2.00000 132 -6.6265 2.00000 133 -6.6231 2.00000 134 -6.6156 2.00000 135 -6.5817 2.00000 136 -6.5061 2.00000 137 -6.4284 2.00000 138 -6.4167 2.00000 139 -6.3684 2.00000 140 -6.2673 2.00000 141 -6.2652 2.00000 142 -6.2264 2.00000 143 -6.1178 2.00000 144 -6.1058 2.00000 145 -5.9928 2.00000 146 -5.9842 2.00000 147 -5.7810 2.00000 148 -5.7349 2.00000 149 -5.3168 2.00000 150 -5.2731 2.00000 151 -5.1228 2.00000 152 -5.0904 2.00000 153 -5.0457 2.00000 154 -5.0054 2.00000 155 -4.9132 2.00000 156 -4.8198 2.00000 157 -4.8091 2.00000 158 -4.6589 2.00000 159 -4.6079 2.00000 160 -4.5390 2.00000 161 -4.4943 2.00000 162 -4.4373 2.00000 163 -4.3575 2.00000 164 -4.3568 2.00000 165 -4.3418 2.00000 166 -4.3076 2.00000 167 -4.1392 2.00000 168 -4.1368 2.00000 169 -3.7836 2.00000 170 -3.7427 2.00000 171 -3.7194 2.00000 172 -3.6393 2.00000 173 -3.6047 2.00000 174 -3.5859 2.00000 175 -3.5522 2.00000 176 -3.5167 2.00000 177 -3.5072 2.00000 178 -3.4981 2.00000 179 -3.4387 2.00000 180 -3.3969 2.00000 181 -3.3458 2.00000 182 -3.3381 2.00000 183 -3.3046 2.00000 184 -3.2719 2.00000 185 -3.2259 2.00000 186 -3.2126 2.00000 187 -3.1842 2.00000 188 -3.1821 2.00000 189 -3.1533 2.00000 190 -3.1312 2.00000 191 -3.0474 2.00000 192 -3.0203 2.00000 193 -2.9732 2.00000 194 -2.9696 2.00000 195 -2.9273 2.00000 196 -2.8687 2.00000 197 -2.8541 2.00000 198 -2.8500 2.00000 199 -2.8305 2.00000 200 -2.7974 2.00000 201 -2.7782 2.00000 202 -2.7009 2.00000 203 -2.6267 2.00000 204 -2.6202 2.00000 205 -2.6025 2.00000 206 -2.5906 2.00000 207 -2.5549 2.00000 208 -2.5331 2.00000 209 -2.4209 2.00000 210 -2.3961 2.00000 211 -2.3161 2.00000 212 -2.2723 2.00000 213 -2.2666 2.00000 214 -2.2336 2.00000 215 -2.1779 2.00000 216 -2.1752 2.00000 217 -2.1653 2.00000 218 -2.1064 2.00000 219 -1.9850 2.00000 220 -1.9829 2.00000 221 -1.9803 2.00000 222 -1.9063 2.00000 223 -1.8889 2.00000 224 -1.8046 2.00000 225 -1.7646 2.00000 226 -1.7616 2.00000 227 -1.7364 2.00000 228 -1.6971 2.00000 229 -1.6323 2.00000 230 -1.5981 2.00000 231 -1.5823 2.00000 232 -1.5279 2.00000 233 -1.4813 2.00000 234 -1.4795 2.00000 235 -1.4760 2.00000 236 -1.4003 2.00000 237 -1.3137 2.00000 238 -1.3042 2.00000 239 -1.2649 2.00000 240 -1.2294 2.00000 241 -1.2147 2.00000 242 -1.2129 2.00000 243 -1.2120 2.00000 244 -1.1971 2.00000 245 -1.1799 2.00000 246 -1.1262 2.00000 247 -1.1240 2.00000 248 -1.1164 2.00000 249 -1.1085 2.00000 250 -1.0782 2.00000 251 -1.0495 2.00000 252 -1.0293 2.00000 253 -1.0085 2.00000 254 -0.9876 2.00000 255 -0.9673 2.00000 256 -0.9581 2.00000 257 -0.9424 2.00000 258 -0.9141 2.00000 259 -0.9084 2.00000 260 -0.8773 2.00000 261 -0.8758 2.00000 262 -0.8462 2.00000 263 -0.8460 2.00000 264 -0.8370 2.00000 265 -0.8296 2.00000 266 -0.8233 2.00000 267 -0.7762 2.00000 268 -0.7669 2.00000 269 -0.7520 2.00000 270 -0.7353 2.00000 271 -0.7256 2.00000 272 -0.7038 2.00000 273 -0.6610 2.00000 274 -0.6603 2.00000 275 -0.6091 2.00000 276 -0.5930 2.00000 277 -0.5755 2.00000 278 -0.5517 2.00000 279 -0.3653 2.00000 280 -0.3530 2.00000 281 4.6568 0.00000 282 5.8135 0.00000 283 5.9880 0.00000 284 6.3985 0.00000 285 6.4125 0.00000 286 6.5764 0.00000 287 6.6642 0.00000 288 6.6906 0.00000 289 6.8172 0.00000 290 6.8941 0.00000 291 7.0269 0.00000 292 7.0970 0.00000 293 7.1040 0.00000 294 7.1896 0.00000 295 7.2616 0.00000 296 7.2873 0.00000 297 7.3041 0.00000 298 7.4248 0.00000 299 7.4815 0.00000 300 7.6269 0.00000 301 7.6697 0.00000 302 7.6869 0.00000 303 7.7085 0.00000 304 7.7320 0.00000 305 7.8036 0.00000 306 7.8377 0.00000 307 7.8418 0.00000 308 7.8641 0.00000 309 7.9172 0.00000 310 7.9615 0.00000 311 7.9844 0.00000 312 7.9908 0.00000 313 8.0928 0.00000 314 8.0950 0.00000 315 8.1372 0.00000 316 8.1401 0.00000 317 8.1873 0.00000 318 8.2049 0.00000 319 8.2219 0.00000 320 8.2380 0.00000 321 8.2438 0.00000 322 8.2917 0.00000 323 8.3212 0.00000 324 8.3472 0.00000 325 8.4594 0.00000 326 8.4601 0.00000 327 8.5269 0.00000 328 8.5519 0.00000 329 8.5783 0.00000 330 8.6164 0.00000 331 8.6322 0.00000 332 8.6545 0.00000 333 8.6997 0.00000 334 8.7048 0.00000 335 8.7176 0.00000 336 8.7588 0.00000 337 8.7755 0.00000 338 8.8183 0.00000 339 8.8481 0.00000 340 8.8525 0.00000 341 8.8564 0.00000 342 8.8935 0.00000 343 8.9122 0.00000 344 8.9951 0.00000 345 9.0162 0.00000 346 9.0508 0.00000 347 9.0510 0.00000 348 9.0623 0.00000 349 9.1000 0.00000 350 9.1771 0.00000 351 9.2061 0.00000 352 9.2491 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1053 2.00000 2 -28.1053 2.00000 3 -27.7523 2.00000 4 -27.7523 2.00000 5 -27.5849 2.00000 6 -27.5849 2.00000 7 -27.5772 2.00000 8 -27.5772 2.00000 9 -23.4763 2.00000 10 -23.4679 2.00000 11 -23.4177 2.00000 12 -23.4123 2.00000 13 -23.1585 2.00000 14 -23.1502 2.00000 15 -23.0866 2.00000 16 -23.0821 2.00000 17 -20.0510 2.00000 18 -20.0186 2.00000 19 -19.8452 2.00000 20 -19.7990 2.00000 21 -19.7423 2.00000 22 -19.7390 2.00000 23 -19.7330 2.00000 24 -19.7062 2.00000 25 -19.7031 2.00000 26 -19.6900 2.00000 27 -19.6335 2.00000 28 -19.6313 2.00000 29 -19.5597 2.00000 30 -19.5524 2.00000 31 -19.5458 2.00000 32 -19.5306 2.00000 33 -19.5082 2.00000 34 -19.4917 2.00000 35 -19.4869 2.00000 36 -19.4822 2.00000 37 -19.2968 2.00000 38 -19.2685 2.00000 39 -19.2259 2.00000 40 -19.2155 2.00000 41 -19.1998 2.00000 42 -19.1875 2.00000 43 -19.1824 2.00000 44 -19.1709 2.00000 45 -19.1697 2.00000 46 -19.1651 2.00000 47 -19.1095 2.00000 48 -19.0910 2.00000 49 -19.0839 2.00000 50 -19.0612 2.00000 51 -19.0195 2.00000 52 -18.9676 2.00000 53 -18.9602 2.00000 54 -18.9520 2.00000 55 -18.9233 2.00000 56 -18.8980 2.00000 57 -18.8956 2.00000 58 -18.8929 2.00000 59 -18.8745 2.00000 60 -18.8561 2.00000 61 -18.8114 2.00000 62 -18.7896 2.00000 63 -13.4073 2.00000 64 -13.4071 2.00000 65 -12.9673 2.00000 66 -12.9664 2.00000 67 -12.8477 2.00000 68 -12.8472 2.00000 69 -12.7188 2.00000 70 -12.7184 2.00000 71 -11.6216 2.00000 72 -11.6213 2.00000 73 -11.6046 2.00000 74 -11.6039 2.00000 75 -11.5749 2.00000 76 -11.5748 2.00000 77 -11.2874 2.00000 78 -11.2873 2.00000 79 -11.2585 2.00000 80 -11.2576 2.00000 81 -11.2437 2.00000 82 -11.2429 2.00000 83 -11.1718 2.00000 84 -11.1716 2.00000 85 -11.1308 2.00000 86 -11.1308 2.00000 87 -11.1019 2.00000 88 -11.1018 2.00000 89 -11.0789 2.00000 90 -11.0785 2.00000 91 -11.0742 2.00000 92 -11.0741 2.00000 93 -11.0593 2.00000 94 -11.0592 2.00000 95 -9.4510 2.00000 96 -9.3513 2.00000 97 -9.2537 2.00000 98 -9.1349 2.00000 99 -9.0634 2.00000 100 -8.9573 2.00000 101 -8.8308 2.00000 102 -8.7202 2.00000 103 -8.0495 2.00000 104 -7.9494 2.00000 105 -7.7693 2.00000 106 -7.6949 2.00000 107 -7.6664 2.00000 108 -7.6533 2.00000 109 -7.5886 2.00000 110 -7.5879 2.00000 111 -7.4792 2.00000 112 -7.4760 2.00000 113 -7.4520 2.00000 114 -7.4363 2.00000 115 -7.4089 2.00000 116 -7.4024 2.00000 117 -7.3853 2.00000 118 -7.3523 2.00000 119 -7.3208 2.00000 120 -7.3137 2.00000 121 -7.2696 2.00000 122 -7.2401 2.00000 123 -7.1882 2.00000 124 -7.0931 2.00000 125 -7.0882 2.00000 126 -7.0103 2.00000 127 -6.9653 2.00000 128 -6.9330 2.00000 129 -6.7446 2.00000 130 -6.7291 2.00000 131 -6.7074 2.00000 132 -6.6332 2.00000 133 -6.6179 2.00000 134 -6.5858 2.00000 135 -6.5499 2.00000 136 -6.5074 2.00000 137 -6.4604 2.00000 138 -6.4316 2.00000 139 -6.3509 2.00000 140 -6.2863 2.00000 141 -6.2526 2.00000 142 -6.2291 2.00000 143 -6.1118 2.00000 144 -6.1084 2.00000 145 -6.0002 2.00000 146 -5.9745 2.00000 147 -5.7709 2.00000 148 -5.7452 2.00000 149 -5.3010 2.00000 150 -5.2831 2.00000 151 -5.1417 2.00000 152 -5.0768 2.00000 153 -5.0602 2.00000 154 -5.0086 2.00000 155 -4.8678 2.00000 156 -4.8560 2.00000 157 -4.7466 2.00000 158 -4.7169 2.00000 159 -4.6018 2.00000 160 -4.5563 2.00000 161 -4.4448 2.00000 162 -4.4328 2.00000 163 -4.3813 2.00000 164 -4.3678 2.00000 165 -4.3283 2.00000 166 -4.3247 2.00000 167 -4.1493 2.00000 168 -4.1313 2.00000 169 -3.7988 2.00000 170 -3.7556 2.00000 171 -3.6931 2.00000 172 -3.6266 2.00000 173 -3.5990 2.00000 174 -3.5851 2.00000 175 -3.5730 2.00000 176 -3.5567 2.00000 177 -3.4866 2.00000 178 -3.4861 2.00000 179 -3.4388 2.00000 180 -3.4243 2.00000 181 -3.3423 2.00000 182 -3.3408 2.00000 183 -3.2765 2.00000 184 -3.2695 2.00000 185 -3.2172 2.00000 186 -3.2055 2.00000 187 -3.1987 2.00000 188 -3.1705 2.00000 189 -3.1458 2.00000 190 -3.1401 2.00000 191 -3.0594 2.00000 192 -2.9870 2.00000 193 -2.9764 2.00000 194 -2.9394 2.00000 195 -2.9345 2.00000 196 -2.9181 2.00000 197 -2.8892 2.00000 198 -2.8637 2.00000 199 -2.8223 2.00000 200 -2.7774 2.00000 201 -2.7318 2.00000 202 -2.7137 2.00000 203 -2.6213 2.00000 204 -2.6103 2.00000 205 -2.5984 2.00000 206 -2.5963 2.00000 207 -2.5515 2.00000 208 -2.5378 2.00000 209 -2.4259 2.00000 210 -2.3933 2.00000 211 -2.3060 2.00000 212 -2.2983 2.00000 213 -2.2369 2.00000 214 -2.2231 2.00000 215 -2.1822 2.00000 216 -2.1760 2.00000 217 -2.1693 2.00000 218 -2.0877 2.00000 219 -2.0789 2.00000 220 -2.0114 2.00000 221 -1.9030 2.00000 222 -1.8901 2.00000 223 -1.8718 2.00000 224 -1.8297 2.00000 225 -1.7733 2.00000 226 -1.7679 2.00000 227 -1.7252 2.00000 228 -1.7137 2.00000 229 -1.6205 2.00000 230 -1.5940 2.00000 231 -1.5879 2.00000 232 -1.5101 2.00000 233 -1.5052 2.00000 234 -1.4786 2.00000 235 -1.4313 2.00000 236 -1.4258 2.00000 237 -1.3185 2.00000 238 -1.2664 2.00000 239 -1.2597 2.00000 240 -1.2534 2.00000 241 -1.2389 2.00000 242 -1.2143 2.00000 243 -1.1978 2.00000 244 -1.1953 2.00000 245 -1.1657 2.00000 246 -1.1513 2.00000 247 -1.1272 2.00000 248 -1.1148 2.00000 249 -1.1087 2.00000 250 -1.0922 2.00000 251 -1.0363 2.00000 252 -1.0281 2.00000 253 -1.0047 2.00000 254 -0.9965 2.00000 255 -0.9794 2.00000 256 -0.9738 2.00000 257 -0.9391 2.00000 258 -0.9108 2.00000 259 -0.9010 2.00000 260 -0.8860 2.00000 261 -0.8698 2.00000 262 -0.8398 2.00000 263 -0.8289 2.00000 264 -0.8256 2.00000 265 -0.8141 2.00000 266 -0.7961 2.00000 267 -0.7867 2.00000 268 -0.7817 2.00000 269 -0.7763 2.00000 270 -0.7487 2.00000 271 -0.7155 2.00000 272 -0.7143 2.00000 273 -0.6848 2.00000 274 -0.6608 2.00000 275 -0.6185 2.00000 276 -0.5730 2.00000 277 -0.5696 2.00000 278 -0.5352 2.00000 279 -0.3724 2.00000 280 -0.3636 2.00000 281 5.0132 0.00000 282 5.1849 0.00000 283 6.1053 0.00000 284 6.2258 0.00000 285 6.5645 0.00000 286 6.5934 0.00000 287 6.6457 0.00000 288 6.6869 0.00000 289 6.8685 0.00000 290 6.9248 0.00000 291 7.1217 0.00000 292 7.1291 0.00000 293 7.2365 0.00000 294 7.2374 0.00000 295 7.2906 0.00000 296 7.3131 0.00000 297 7.3681 0.00000 298 7.4851 0.00000 299 7.5003 0.00000 300 7.5389 0.00000 301 7.6583 0.00000 302 7.6719 0.00000 303 7.6889 0.00000 304 7.7397 0.00000 305 7.7668 0.00000 306 7.7737 0.00000 307 7.8582 0.00000 308 7.8813 0.00000 309 7.8861 0.00000 310 7.9018 0.00000 311 7.9331 0.00000 312 8.0120 0.00000 313 8.0374 0.00000 314 8.0865 0.00000 315 8.0939 0.00000 316 8.1328 0.00000 317 8.1634 0.00000 318 8.1679 0.00000 319 8.2309 0.00000 320 8.2604 0.00000 321 8.2720 0.00000 322 8.3087 0.00000 323 8.3756 0.00000 324 8.3994 0.00000 325 8.4257 0.00000 326 8.4601 0.00000 327 8.4932 0.00000 328 8.4953 0.00000 329 8.5235 0.00000 330 8.5589 0.00000 331 8.5995 0.00000 332 8.6379 0.00000 333 8.6454 0.00000 334 8.6778 0.00000 335 8.7143 0.00000 336 8.7299 0.00000 337 8.7559 0.00000 338 8.7981 0.00000 339 8.8702 0.00000 340 8.8705 0.00000 341 8.9333 0.00000 342 8.9508 0.00000 343 8.9666 0.00000 344 8.9916 0.00000 345 9.0153 0.00000 346 9.0187 0.00000 347 9.0806 0.00000 348 9.1610 0.00000 349 9.1662 0.00000 350 9.1701 0.00000 351 9.1771 0.00000 352 9.2209 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1053 2.00000 2 -28.1053 2.00000 3 -27.7523 2.00000 4 -27.7523 2.00000 5 -27.5850 2.00000 6 -27.5849 2.00000 7 -27.5772 2.00000 8 -27.5771 2.00000 9 -23.4755 2.00000 10 -23.4687 2.00000 11 -23.4187 2.00000 12 -23.4114 2.00000 13 -23.1590 2.00000 14 -23.1496 2.00000 15 -23.0861 2.00000 16 -23.0828 2.00000 17 -20.0512 2.00000 18 -20.0186 2.00000 19 -19.8447 2.00000 20 -19.7973 2.00000 21 -19.7393 2.00000 22 -19.7357 2.00000 23 -19.7336 2.00000 24 -19.7136 2.00000 25 -19.7135 2.00000 26 -19.6787 2.00000 27 -19.6372 2.00000 28 -19.6320 2.00000 29 -19.5604 2.00000 30 -19.5511 2.00000 31 -19.5400 2.00000 32 -19.5339 2.00000 33 -19.5115 2.00000 34 -19.4893 2.00000 35 -19.4856 2.00000 36 -19.4836 2.00000 37 -19.2927 2.00000 38 -19.2709 2.00000 39 -19.2312 2.00000 40 -19.2117 2.00000 41 -19.2048 2.00000 42 -19.1898 2.00000 43 -19.1800 2.00000 44 -19.1723 2.00000 45 -19.1713 2.00000 46 -19.1614 2.00000 47 -19.0981 2.00000 48 -19.0940 2.00000 49 -19.0797 2.00000 50 -19.0702 2.00000 51 -19.0205 2.00000 52 -18.9676 2.00000 53 -18.9598 2.00000 54 -18.9523 2.00000 55 -18.9237 2.00000 56 -18.8971 2.00000 57 -18.8946 2.00000 58 -18.8942 2.00000 59 -18.8739 2.00000 60 -18.8564 2.00000 61 -18.8116 2.00000 62 -18.7897 2.00000 63 -13.4079 2.00000 64 -13.4065 2.00000 65 -12.9681 2.00000 66 -12.9656 2.00000 67 -12.8484 2.00000 68 -12.8463 2.00000 69 -12.7211 2.00000 70 -12.7162 2.00000 71 -11.6219 2.00000 72 -11.6211 2.00000 73 -11.6044 2.00000 74 -11.6041 2.00000 75 -11.5750 2.00000 76 -11.5747 2.00000 77 -11.2876 2.00000 78 -11.2871 2.00000 79 -11.2589 2.00000 80 -11.2567 2.00000 81 -11.2438 2.00000 82 -11.2435 2.00000 83 -11.1760 2.00000 84 -11.1670 2.00000 85 -11.1334 2.00000 86 -11.1292 2.00000 87 -11.1041 2.00000 88 -11.0997 2.00000 89 -11.0805 2.00000 90 -11.0756 2.00000 91 -11.0753 2.00000 92 -11.0742 2.00000 93 -11.0594 2.00000 94 -11.0592 2.00000 95 -9.4739 2.00000 96 -9.2826 2.00000 97 -9.2607 2.00000 98 -9.1356 2.00000 99 -9.1068 2.00000 100 -8.9261 2.00000 101 -8.9120 2.00000 102 -8.6577 2.00000 103 -8.0495 2.00000 104 -7.9541 2.00000 105 -7.7510 2.00000 106 -7.7158 2.00000 107 -7.6877 2.00000 108 -7.6455 2.00000 109 -7.6236 2.00000 110 -7.5406 2.00000 111 -7.4845 2.00000 112 -7.4610 2.00000 113 -7.4592 2.00000 114 -7.4351 2.00000 115 -7.4224 2.00000 116 -7.3920 2.00000 117 -7.3808 2.00000 118 -7.3298 2.00000 119 -7.3040 2.00000 120 -7.2877 2.00000 121 -7.2877 2.00000 122 -7.2747 2.00000 123 -7.2315 2.00000 124 -7.1042 2.00000 125 -7.0501 2.00000 126 -6.9912 2.00000 127 -6.9753 2.00000 128 -6.8993 2.00000 129 -6.8150 2.00000 130 -6.7860 2.00000 131 -6.6271 2.00000 132 -6.6211 2.00000 133 -6.6118 2.00000 134 -6.5791 2.00000 135 -6.5536 2.00000 136 -6.5178 2.00000 137 -6.4643 2.00000 138 -6.4405 2.00000 139 -6.3595 2.00000 140 -6.2791 2.00000 141 -6.2502 2.00000 142 -6.2224 2.00000 143 -6.1201 2.00000 144 -6.1037 2.00000 145 -6.0101 2.00000 146 -5.9615 2.00000 147 -5.7614 2.00000 148 -5.7564 2.00000 149 -5.3255 2.00000 150 -5.2357 2.00000 151 -5.1645 2.00000 152 -5.0842 2.00000 153 -5.0446 2.00000 154 -5.0154 2.00000 155 -4.8993 2.00000 156 -4.8264 2.00000 157 -4.7552 2.00000 158 -4.6880 2.00000 159 -4.5976 2.00000 160 -4.5776 2.00000 161 -4.4908 2.00000 162 -4.3818 2.00000 163 -4.3786 2.00000 164 -4.3557 2.00000 165 -4.3406 2.00000 166 -4.3386 2.00000 167 -4.1545 2.00000 168 -4.1282 2.00000 169 -3.8160 2.00000 170 -3.7262 2.00000 171 -3.7208 2.00000 172 -3.6188 2.00000 173 -3.6080 2.00000 174 -3.5928 2.00000 175 -3.5578 2.00000 176 -3.5252 2.00000 177 -3.5179 2.00000 178 -3.4579 2.00000 179 -3.4429 2.00000 180 -3.4314 2.00000 181 -3.3816 2.00000 182 -3.3094 2.00000 183 -3.2917 2.00000 184 -3.2723 2.00000 185 -3.2162 2.00000 186 -3.2142 2.00000 187 -3.1761 2.00000 188 -3.1715 2.00000 189 -3.1563 2.00000 190 -3.1240 2.00000 191 -3.0495 2.00000 192 -3.0206 2.00000 193 -2.9753 2.00000 194 -2.9594 2.00000 195 -2.9031 2.00000 196 -2.9023 2.00000 197 -2.8881 2.00000 198 -2.8616 2.00000 199 -2.7943 2.00000 200 -2.7782 2.00000 201 -2.7463 2.00000 202 -2.6971 2.00000 203 -2.6197 2.00000 204 -2.6151 2.00000 205 -2.6077 2.00000 206 -2.5896 2.00000 207 -2.5851 2.00000 208 -2.5173 2.00000 209 -2.4341 2.00000 210 -2.3914 2.00000 211 -2.3371 2.00000 212 -2.2631 2.00000 213 -2.2319 2.00000 214 -2.2158 2.00000 215 -2.2154 2.00000 216 -2.1748 2.00000 217 -2.1693 2.00000 218 -2.0952 2.00000 219 -1.9901 2.00000 220 -1.9782 2.00000 221 -1.9676 2.00000 222 -1.9101 2.00000 223 -1.8997 2.00000 224 -1.8089 2.00000 225 -1.7807 2.00000 226 -1.7616 2.00000 227 -1.7548 2.00000 228 -1.7034 2.00000 229 -1.6219 2.00000 230 -1.6007 2.00000 231 -1.5762 2.00000 232 -1.5129 2.00000 233 -1.4999 2.00000 234 -1.4790 2.00000 235 -1.4300 2.00000 236 -1.4183 2.00000 237 -1.3132 2.00000 238 -1.2893 2.00000 239 -1.2588 2.00000 240 -1.2493 2.00000 241 -1.2482 2.00000 242 -1.2293 2.00000 243 -1.2024 2.00000 244 -1.1776 2.00000 245 -1.1720 2.00000 246 -1.1544 2.00000 247 -1.1359 2.00000 248 -1.1113 2.00000 249 -1.0757 2.00000 250 -1.0746 2.00000 251 -1.0500 2.00000 252 -1.0209 2.00000 253 -1.0011 2.00000 254 -0.9967 2.00000 255 -0.9896 2.00000 256 -0.9576 2.00000 257 -0.9318 2.00000 258 -0.9212 2.00000 259 -0.9099 2.00000 260 -0.8949 2.00000 261 -0.8693 2.00000 262 -0.8587 2.00000 263 -0.8412 2.00000 264 -0.8387 2.00000 265 -0.8173 2.00000 266 -0.8018 2.00000 267 -0.7825 2.00000 268 -0.7806 2.00000 269 -0.7480 2.00000 270 -0.7253 2.00000 271 -0.7169 2.00000 272 -0.7157 2.00000 273 -0.6774 2.00000 274 -0.6753 2.00000 275 -0.6289 2.00000 276 -0.5841 2.00000 277 -0.5651 2.00000 278 -0.5304 2.00000 279 -0.3675 2.00000 280 -0.3609 2.00000 281 5.2151 0.00000 282 5.3882 0.00000 283 5.4518 0.00000 284 6.0369 0.00000 285 6.5428 0.00000 286 6.6421 0.00000 287 6.8227 0.00000 288 6.8765 0.00000 289 6.9765 0.00000 290 7.0156 0.00000 291 7.0608 0.00000 292 7.1591 0.00000 293 7.2858 0.00000 294 7.2914 0.00000 295 7.3360 0.00000 296 7.3614 0.00000 297 7.3871 0.00000 298 7.4072 0.00000 299 7.4507 0.00000 300 7.5211 0.00000 301 7.5270 0.00000 302 7.7005 0.00000 303 7.7561 0.00000 304 7.7659 0.00000 305 7.7870 0.00000 306 7.8213 0.00000 307 7.8336 0.00000 308 7.8656 0.00000 309 7.8733 0.00000 310 7.9294 0.00000 311 7.9622 0.00000 312 8.0053 0.00000 313 8.0145 0.00000 314 8.0467 0.00000 315 8.0554 0.00000 316 8.1132 0.00000 317 8.1464 0.00000 318 8.1710 0.00000 319 8.1837 0.00000 320 8.2183 0.00000 321 8.2219 0.00000 322 8.3251 0.00000 323 8.3867 0.00000 324 8.3913 0.00000 325 8.4462 0.00000 326 8.4709 0.00000 327 8.4871 0.00000 328 8.5096 0.00000 329 8.5290 0.00000 330 8.5718 0.00000 331 8.6416 0.00000 332 8.6463 0.00000 333 8.6464 0.00000 334 8.7036 0.00000 335 8.7038 0.00000 336 8.7268 0.00000 337 8.7575 0.00000 338 8.7762 0.00000 339 8.8375 0.00000 340 8.8393 0.00000 341 8.8647 0.00000 342 8.8683 0.00000 343 8.9141 0.00000 344 8.9913 0.00000 345 8.9927 0.00000 346 9.0183 0.00000 347 9.0391 0.00000 348 9.1588 0.00000 349 9.1792 0.00000 350 9.1958 0.00000 351 9.2275 0.00000 352 9.2353 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1053 2.00000 2 -28.1053 2.00000 3 -27.7523 2.00000 4 -27.7523 2.00000 5 -27.5850 2.00000 6 -27.5849 2.00000 7 -27.5772 2.00000 8 -27.5771 2.00000 9 -23.4768 2.00000 10 -23.4667 2.00000 11 -23.4167 2.00000 12 -23.4130 2.00000 13 -23.1582 2.00000 14 -23.1510 2.00000 15 -23.0873 2.00000 16 -23.0816 2.00000 17 -20.0442 2.00000 18 -20.0283 2.00000 19 -19.8619 2.00000 20 -19.7778 2.00000 21 -19.7542 2.00000 22 -19.7331 2.00000 23 -19.7288 2.00000 24 -19.7144 2.00000 25 -19.6929 2.00000 26 -19.6849 2.00000 27 -19.6325 2.00000 28 -19.6299 2.00000 29 -19.5761 2.00000 30 -19.5506 2.00000 31 -19.5506 2.00000 32 -19.5126 2.00000 33 -19.5063 2.00000 34 -19.4964 2.00000 35 -19.4876 2.00000 36 -19.4817 2.00000 37 -19.2965 2.00000 38 -19.2639 2.00000 39 -19.2217 2.00000 40 -19.2201 2.00000 41 -19.1969 2.00000 42 -19.1842 2.00000 43 -19.1805 2.00000 44 -19.1708 2.00000 45 -19.1658 2.00000 46 -19.1643 2.00000 47 -19.1119 2.00000 48 -19.1024 2.00000 49 -19.0866 2.00000 50 -19.0600 2.00000 51 -19.0170 2.00000 52 -18.9677 2.00000 53 -18.9629 2.00000 54 -18.9539 2.00000 55 -18.9231 2.00000 56 -18.8987 2.00000 57 -18.8973 2.00000 58 -18.8947 2.00000 59 -18.8748 2.00000 60 -18.8546 2.00000 61 -18.8111 2.00000 62 -18.7895 2.00000 63 -13.4111 2.00000 64 -13.4104 2.00000 65 -12.9617 2.00000 66 -12.9600 2.00000 67 -12.8487 2.00000 68 -12.8451 2.00000 69 -12.7215 2.00000 70 -12.7154 2.00000 71 -11.6223 2.00000 72 -11.6215 2.00000 73 -11.6055 2.00000 74 -11.6037 2.00000 75 -11.5777 2.00000 76 -11.5770 2.00000 77 -11.2884 2.00000 78 -11.2879 2.00000 79 -11.2599 2.00000 80 -11.2553 2.00000 81 -11.2441 2.00000 82 -11.2425 2.00000 83 -11.1770 2.00000 84 -11.1686 2.00000 85 -11.1340 2.00000 86 -11.1277 2.00000 87 -11.1039 2.00000 88 -11.0998 2.00000 89 -11.0791 2.00000 90 -11.0760 2.00000 91 -11.0754 2.00000 92 -11.0748 2.00000 93 -11.0594 2.00000 94 -11.0581 2.00000 95 -9.4070 2.00000 96 -9.2243 2.00000 97 -9.2187 2.00000 98 -9.2086 2.00000 99 -9.0267 2.00000 100 -8.9858 2.00000 101 -8.9494 2.00000 102 -8.7785 2.00000 103 -8.0227 2.00000 104 -7.9925 2.00000 105 -7.8485 2.00000 106 -7.6873 2.00000 107 -7.6863 2.00000 108 -7.6652 2.00000 109 -7.5385 2.00000 110 -7.5366 2.00000 111 -7.5143 2.00000 112 -7.4840 2.00000 113 -7.4655 2.00000 114 -7.4499 2.00000 115 -7.4394 2.00000 116 -7.4228 2.00000 117 -7.3831 2.00000 118 -7.3360 2.00000 119 -7.3240 2.00000 120 -7.3057 2.00000 121 -7.2241 2.00000 122 -7.2013 2.00000 123 -7.2010 2.00000 124 -7.1334 2.00000 125 -7.0752 2.00000 126 -6.9595 2.00000 127 -6.9095 2.00000 128 -6.9003 2.00000 129 -6.7673 2.00000 130 -6.7459 2.00000 131 -6.6954 2.00000 132 -6.6551 2.00000 133 -6.5825 2.00000 134 -6.5741 2.00000 135 -6.5661 2.00000 136 -6.5068 2.00000 137 -6.3963 2.00000 138 -6.3650 2.00000 139 -6.3577 2.00000 140 -6.3136 2.00000 141 -6.3097 2.00000 142 -6.1855 2.00000 143 -6.1781 2.00000 144 -6.1523 2.00000 145 -5.9856 2.00000 146 -5.9793 2.00000 147 -5.7705 2.00000 148 -5.7297 2.00000 149 -5.3260 2.00000 150 -5.2479 2.00000 151 -5.0947 2.00000 152 -5.0839 2.00000 153 -5.0283 2.00000 154 -5.0121 2.00000 155 -4.9418 2.00000 156 -4.8333 2.00000 157 -4.7865 2.00000 158 -4.6650 2.00000 159 -4.5471 2.00000 160 -4.5076 2.00000 161 -4.5075 2.00000 162 -4.4608 2.00000 163 -4.4087 2.00000 164 -4.3699 2.00000 165 -4.3453 2.00000 166 -4.3185 2.00000 167 -4.2090 2.00000 168 -4.1912 2.00000 169 -3.7861 2.00000 170 -3.7735 2.00000 171 -3.7401 2.00000 172 -3.6278 2.00000 173 -3.6157 2.00000 174 -3.5756 2.00000 175 -3.4981 2.00000 176 -3.4718 2.00000 177 -3.4226 2.00000 178 -3.4212 2.00000 179 -3.3924 2.00000 180 -3.3690 2.00000 181 -3.3461 2.00000 182 -3.2922 2.00000 183 -3.2681 2.00000 184 -3.2197 2.00000 185 -3.2100 2.00000 186 -3.1868 2.00000 187 -3.1816 2.00000 188 -3.1686 2.00000 189 -3.1336 2.00000 190 -3.1002 2.00000 191 -3.0951 2.00000 192 -3.0864 2.00000 193 -2.9857 2.00000 194 -2.9804 2.00000 195 -2.9758 2.00000 196 -2.9068 2.00000 197 -2.8952 2.00000 198 -2.8754 2.00000 199 -2.8596 2.00000 200 -2.8221 2.00000 201 -2.7564 2.00000 202 -2.6858 2.00000 203 -2.6662 2.00000 204 -2.6562 2.00000 205 -2.6474 2.00000 206 -2.6370 2.00000 207 -2.5921 2.00000 208 -2.5694 2.00000 209 -2.4088 2.00000 210 -2.3900 2.00000 211 -2.3183 2.00000 212 -2.2573 2.00000 213 -2.2541 2.00000 214 -2.2462 2.00000 215 -2.2092 2.00000 216 -2.1908 2.00000 217 -2.1456 2.00000 218 -2.0089 2.00000 219 -1.9661 2.00000 220 -1.9657 2.00000 221 -1.8916 2.00000 222 -1.8859 2.00000 223 -1.8824 2.00000 224 -1.8356 2.00000 225 -1.7574 2.00000 226 -1.7447 2.00000 227 -1.7423 2.00000 228 -1.7286 2.00000 229 -1.5781 2.00000 230 -1.5727 2.00000 231 -1.5568 2.00000 232 -1.5440 2.00000 233 -1.5223 2.00000 234 -1.5186 2.00000 235 -1.4650 2.00000 236 -1.4336 2.00000 237 -1.3161 2.00000 238 -1.2948 2.00000 239 -1.2747 2.00000 240 -1.2298 2.00000 241 -1.2089 2.00000 242 -1.2082 2.00000 243 -1.2037 2.00000 244 -1.1749 2.00000 245 -1.1728 2.00000 246 -1.1400 2.00000 247 -1.1309 2.00000 248 -1.1045 2.00000 249 -1.0843 2.00000 250 -1.0618 2.00000 251 -1.0528 2.00000 252 -1.0474 2.00000 253 -0.9904 2.00000 254 -0.9890 2.00000 255 -0.9807 2.00000 256 -0.9553 2.00000 257 -0.9523 2.00000 258 -0.9290 2.00000 259 -0.9245 2.00000 260 -0.9102 2.00000 261 -0.8827 2.00000 262 -0.8659 2.00000 263 -0.8622 2.00000 264 -0.8289 2.00000 265 -0.8246 2.00000 266 -0.8193 2.00000 267 -0.7997 2.00000 268 -0.7912 2.00000 269 -0.7712 2.00000 270 -0.7658 2.00000 271 -0.7458 2.00000 272 -0.6982 2.00000 273 -0.6695 2.00000 274 -0.6590 2.00000 275 -0.6186 2.00000 276 -0.5843 2.00000 277 -0.5796 2.00000 278 -0.5485 2.00000 279 -0.3704 2.00000 280 -0.3431 2.00000 281 5.2463 0.00000 282 5.4420 0.00000 283 6.2197 0.00000 284 6.2278 0.00000 285 6.2937 0.00000 286 6.4738 0.00000 287 6.7755 0.00000 288 6.7782 0.00000 289 6.8020 0.00000 290 6.8550 0.00000 291 6.9596 0.00000 292 7.0185 0.00000 293 7.0477 0.00000 294 7.1327 0.00000 295 7.2280 0.00000 296 7.2635 0.00000 297 7.3345 0.00000 298 7.3452 0.00000 299 7.3653 0.00000 300 7.5561 0.00000 301 7.5964 0.00000 302 7.6474 0.00000 303 7.6781 0.00000 304 7.7385 0.00000 305 7.7522 0.00000 306 7.7944 0.00000 307 7.8234 0.00000 308 7.8439 0.00000 309 7.9702 0.00000 310 7.9853 0.00000 311 7.9924 0.00000 312 8.0456 0.00000 313 8.0477 0.00000 314 8.0656 0.00000 315 8.1106 0.00000 316 8.1330 0.00000 317 8.1949 0.00000 318 8.2315 0.00000 319 8.2368 0.00000 320 8.2858 0.00000 321 8.2927 0.00000 322 8.3204 0.00000 323 8.4315 0.00000 324 8.4498 0.00000 325 8.4518 0.00000 326 8.4760 0.00000 327 8.5337 0.00000 328 8.5796 0.00000 329 8.6035 0.00000 330 8.6424 0.00000 331 8.6712 0.00000 332 8.7141 0.00000 333 8.7473 0.00000 334 8.7759 0.00000 335 8.8182 0.00000 336 8.8214 0.00000 337 8.8383 0.00000 338 8.8535 0.00000 339 8.8616 0.00000 340 8.8706 0.00000 341 8.8974 0.00000 342 8.9066 0.00000 343 8.9289 0.00000 344 8.9402 0.00000 345 9.0059 0.00000 346 9.0558 0.00000 347 9.0630 0.00000 348 9.0834 0.00000 349 9.1013 0.00000 350 9.1192 0.00000 351 9.1671 0.00000 352 9.2184 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1053 2.00000 2 -28.1053 2.00000 3 -27.7523 2.00000 4 -27.7523 2.00000 5 -27.5849 2.00000 6 -27.5849 2.00000 7 -27.5772 2.00000 8 -27.5772 2.00000 9 -23.4760 2.00000 10 -23.4676 2.00000 11 -23.4177 2.00000 12 -23.4121 2.00000 13 -23.1587 2.00000 14 -23.1505 2.00000 15 -23.0868 2.00000 16 -23.0822 2.00000 17 -20.0442 2.00000 18 -20.0284 2.00000 19 -19.8622 2.00000 20 -19.7789 2.00000 21 -19.7467 2.00000 22 -19.7390 2.00000 23 -19.7286 2.00000 24 -19.7024 2.00000 25 -19.7000 2.00000 26 -19.6910 2.00000 27 -19.6347 2.00000 28 -19.6315 2.00000 29 -19.5729 2.00000 30 -19.5511 2.00000 31 -19.5483 2.00000 32 -19.5178 2.00000 33 -19.5084 2.00000 34 -19.4923 2.00000 35 -19.4868 2.00000 36 -19.4813 2.00000 37 -19.2925 2.00000 38 -19.2680 2.00000 39 -19.2262 2.00000 40 -19.2155 2.00000 41 -19.1990 2.00000 42 -19.1866 2.00000 43 -19.1819 2.00000 44 -19.1686 2.00000 45 -19.1659 2.00000 46 -19.1658 2.00000 47 -19.1068 2.00000 48 -19.0909 2.00000 49 -19.0902 2.00000 50 -19.0685 2.00000 51 -19.0184 2.00000 52 -18.9668 2.00000 53 -18.9626 2.00000 54 -18.9544 2.00000 55 -18.9235 2.00000 56 -18.8981 2.00000 57 -18.8974 2.00000 58 -18.8946 2.00000 59 -18.8741 2.00000 60 -18.8553 2.00000 61 -18.8112 2.00000 62 -18.7897 2.00000 63 -13.4108 2.00000 64 -13.4107 2.00000 65 -12.9612 2.00000 66 -12.9605 2.00000 67 -12.8471 2.00000 68 -12.8468 2.00000 69 -12.7183 2.00000 70 -12.7182 2.00000 71 -11.6221 2.00000 72 -11.6218 2.00000 73 -11.6049 2.00000 74 -11.6042 2.00000 75 -11.5775 2.00000 76 -11.5772 2.00000 77 -11.2882 2.00000 78 -11.2881 2.00000 79 -11.2585 2.00000 80 -11.2576 2.00000 81 -11.2436 2.00000 82 -11.2428 2.00000 83 -11.1730 2.00000 84 -11.1728 2.00000 85 -11.1308 2.00000 86 -11.1307 2.00000 87 -11.1018 2.00000 88 -11.1017 2.00000 89 -11.0780 2.00000 90 -11.0778 2.00000 91 -11.0749 2.00000 92 -11.0748 2.00000 93 -11.0588 2.00000 94 -11.0587 2.00000 95 -9.4093 2.00000 96 -9.2198 2.00000 97 -9.2120 2.00000 98 -9.2044 2.00000 99 -9.0290 2.00000 100 -8.9990 2.00000 101 -8.9542 2.00000 102 -8.7709 2.00000 103 -8.0230 2.00000 104 -7.9917 2.00000 105 -7.8517 2.00000 106 -7.6978 2.00000 107 -7.6841 2.00000 108 -7.6344 2.00000 109 -7.5798 2.00000 110 -7.5413 2.00000 111 -7.5283 2.00000 112 -7.4775 2.00000 113 -7.4665 2.00000 114 -7.4417 2.00000 115 -7.4230 2.00000 116 -7.4002 2.00000 117 -7.3817 2.00000 118 -7.3348 2.00000 119 -7.3220 2.00000 120 -7.2932 2.00000 121 -7.2230 2.00000 122 -7.2138 2.00000 123 -7.2026 2.00000 124 -7.1539 2.00000 125 -7.0801 2.00000 126 -6.9514 2.00000 127 -6.9033 2.00000 128 -6.8966 2.00000 129 -6.7656 2.00000 130 -6.7497 2.00000 131 -6.7187 2.00000 132 -6.6635 2.00000 133 -6.5704 2.00000 134 -6.5696 2.00000 135 -6.5602 2.00000 136 -6.5287 2.00000 137 -6.3782 2.00000 138 -6.3704 2.00000 139 -6.3300 2.00000 140 -6.3273 2.00000 141 -6.3083 2.00000 142 -6.1794 2.00000 143 -6.1761 2.00000 144 -6.1691 2.00000 145 -5.9906 2.00000 146 -5.9721 2.00000 147 -5.7600 2.00000 148 -5.7410 2.00000 149 -5.2982 2.00000 150 -5.2619 2.00000 151 -5.1055 2.00000 152 -5.0872 2.00000 153 -5.0368 2.00000 154 -5.0181 2.00000 155 -4.8924 2.00000 156 -4.8874 2.00000 157 -4.7328 2.00000 158 -4.7102 2.00000 159 -4.5430 2.00000 160 -4.5265 2.00000 161 -4.4639 2.00000 162 -4.4509 2.00000 163 -4.4103 2.00000 164 -4.3966 2.00000 165 -4.3468 2.00000 166 -4.3262 2.00000 167 -4.2177 2.00000 168 -4.1876 2.00000 169 -3.7923 2.00000 170 -3.7742 2.00000 171 -3.7236 2.00000 172 -3.6288 2.00000 173 -3.6004 2.00000 174 -3.5882 2.00000 175 -3.5063 2.00000 176 -3.4677 2.00000 177 -3.4259 2.00000 178 -3.4219 2.00000 179 -3.3826 2.00000 180 -3.3815 2.00000 181 -3.3542 2.00000 182 -3.2818 2.00000 183 -3.2597 2.00000 184 -3.2341 2.00000 185 -3.2062 2.00000 186 -3.1829 2.00000 187 -3.1725 2.00000 188 -3.1683 2.00000 189 -3.1383 2.00000 190 -3.1017 2.00000 191 -3.0976 2.00000 192 -3.0749 2.00000 193 -2.9940 2.00000 194 -2.9641 2.00000 195 -2.9555 2.00000 196 -2.9019 2.00000 197 -2.8906 2.00000 198 -2.8587 2.00000 199 -2.8416 2.00000 200 -2.8256 2.00000 201 -2.7672 2.00000 202 -2.7573 2.00000 203 -2.6666 2.00000 204 -2.6606 2.00000 205 -2.6386 2.00000 206 -2.6181 2.00000 207 -2.5961 2.00000 208 -2.5811 2.00000 209 -2.4010 2.00000 210 -2.3770 2.00000 211 -2.3147 2.00000 212 -2.2748 2.00000 213 -2.2606 2.00000 214 -2.2248 2.00000 215 -2.2045 2.00000 216 -2.1933 2.00000 217 -2.1452 2.00000 218 -2.0243 2.00000 219 -1.9766 2.00000 220 -1.9555 2.00000 221 -1.9073 2.00000 222 -1.9028 2.00000 223 -1.8546 2.00000 224 -1.8339 2.00000 225 -1.7654 2.00000 226 -1.7552 2.00000 227 -1.7430 2.00000 228 -1.7408 2.00000 229 -1.5712 2.00000 230 -1.5655 2.00000 231 -1.5592 2.00000 232 -1.5421 2.00000 233 -1.5369 2.00000 234 -1.5040 2.00000 235 -1.4439 2.00000 236 -1.4227 2.00000 237 -1.3157 2.00000 238 -1.3036 2.00000 239 -1.2485 2.00000 240 -1.2481 2.00000 241 -1.2354 2.00000 242 -1.2159 2.00000 243 -1.1895 2.00000 244 -1.1841 2.00000 245 -1.1675 2.00000 246 -1.1530 2.00000 247 -1.1304 2.00000 248 -1.1195 2.00000 249 -1.0773 2.00000 250 -1.0520 2.00000 251 -1.0450 2.00000 252 -1.0310 2.00000 253 -1.0211 2.00000 254 -1.0040 2.00000 255 -0.9814 2.00000 256 -0.9772 2.00000 257 -0.9594 2.00000 258 -0.8970 2.00000 259 -0.8865 2.00000 260 -0.8839 2.00000 261 -0.8628 2.00000 262 -0.8553 2.00000 263 -0.8409 2.00000 264 -0.8404 2.00000 265 -0.8256 2.00000 266 -0.8225 2.00000 267 -0.8097 2.00000 268 -0.8028 2.00000 269 -0.7859 2.00000 270 -0.7810 2.00000 271 -0.7387 2.00000 272 -0.7072 2.00000 273 -0.6878 2.00000 274 -0.6596 2.00000 275 -0.6375 2.00000 276 -0.5756 2.00000 277 -0.5718 2.00000 278 -0.5289 2.00000 279 -0.3680 2.00000 280 -0.3609 2.00000 281 5.4143 0.00000 282 5.7100 0.00000 283 5.7969 0.00000 284 5.8407 0.00000 285 6.4004 0.00000 286 6.4680 0.00000 287 6.6317 0.00000 288 6.7771 0.00000 289 6.8596 0.00000 290 6.9067 0.00000 291 7.0431 0.00000 292 7.0625 0.00000 293 7.1499 0.00000 294 7.2021 0.00000 295 7.2289 0.00000 296 7.3015 0.00000 297 7.3609 0.00000 298 7.4339 0.00000 299 7.4908 0.00000 300 7.5374 0.00000 301 7.5726 0.00000 302 7.6170 0.00000 303 7.6368 0.00000 304 7.7476 0.00000 305 7.7919 0.00000 306 7.8202 0.00000 307 7.8717 0.00000 308 7.8874 0.00000 309 7.9220 0.00000 310 7.9423 0.00000 311 7.9664 0.00000 312 8.0225 0.00000 313 8.0435 0.00000 314 8.0671 0.00000 315 8.1323 0.00000 316 8.1456 0.00000 317 8.1632 0.00000 318 8.1712 0.00000 319 8.2046 0.00000 320 8.2650 0.00000 321 8.3635 0.00000 322 8.3858 0.00000 323 8.4032 0.00000 324 8.4386 0.00000 325 8.4476 0.00000 326 8.4687 0.00000 327 8.4811 0.00000 328 8.5227 0.00000 329 8.5564 0.00000 330 8.5787 0.00000 331 8.6431 0.00000 332 8.6481 0.00000 333 8.6691 0.00000 334 8.7209 0.00000 335 8.7530 0.00000 336 8.7902 0.00000 337 8.7991 0.00000 338 8.8178 0.00000 339 8.8364 0.00000 340 8.8805 0.00000 341 8.8960 0.00000 342 8.9645 0.00000 343 9.0044 0.00000 344 9.0188 0.00000 345 9.0642 0.00000 346 9.1053 0.00000 347 9.1311 0.00000 348 9.1342 0.00000 349 9.1461 0.00000 350 9.1723 0.00000 351 9.2176 0.00000 352 9.2487 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1053 2.00000 2 -28.1053 2.00000 3 -27.7523 2.00000 4 -27.7523 2.00000 5 -27.5849 2.00000 6 -27.5849 2.00000 7 -27.5772 2.00000 8 -27.5771 2.00000 9 -23.4752 2.00000 10 -23.4684 2.00000 11 -23.4186 2.00000 12 -23.4113 2.00000 13 -23.1593 2.00000 14 -23.1499 2.00000 15 -23.0862 2.00000 16 -23.0828 2.00000 17 -20.0444 2.00000 18 -20.0285 2.00000 19 -19.8616 2.00000 20 -19.7770 2.00000 21 -19.7447 2.00000 22 -19.7377 2.00000 23 -19.7296 2.00000 24 -19.7124 2.00000 25 -19.7047 2.00000 26 -19.6794 2.00000 27 -19.6353 2.00000 28 -19.6332 2.00000 29 -19.5737 2.00000 30 -19.5517 2.00000 31 -19.5445 2.00000 32 -19.5210 2.00000 33 -19.5123 2.00000 34 -19.4875 2.00000 35 -19.4862 2.00000 36 -19.4814 2.00000 37 -19.2878 2.00000 38 -19.2708 2.00000 39 -19.2322 2.00000 40 -19.2113 2.00000 41 -19.2024 2.00000 42 -19.1883 2.00000 43 -19.1808 2.00000 44 -19.1684 2.00000 45 -19.1681 2.00000 46 -19.1642 2.00000 47 -19.0949 2.00000 48 -19.0927 2.00000 49 -19.0897 2.00000 50 -19.0733 2.00000 51 -19.0193 2.00000 52 -18.9674 2.00000 53 -18.9630 2.00000 54 -18.9551 2.00000 55 -18.9241 2.00000 56 -18.8974 2.00000 57 -18.8974 2.00000 58 -18.8947 2.00000 59 -18.8729 2.00000 60 -18.8559 2.00000 61 -18.8113 2.00000 62 -18.7898 2.00000 63 -13.4112 2.00000 64 -13.4102 2.00000 65 -12.9610 2.00000 66 -12.9608 2.00000 67 -12.8483 2.00000 68 -12.8455 2.00000 69 -12.7214 2.00000 70 -12.7152 2.00000 71 -11.6220 2.00000 72 -11.6220 2.00000 73 -11.6061 2.00000 74 -11.6030 2.00000 75 -11.5775 2.00000 76 -11.5772 2.00000 77 -11.2885 2.00000 78 -11.2878 2.00000 79 -11.2591 2.00000 80 -11.2565 2.00000 81 -11.2435 2.00000 82 -11.2435 2.00000 83 -11.1776 2.00000 84 -11.1677 2.00000 85 -11.1333 2.00000 86 -11.1291 2.00000 87 -11.1043 2.00000 88 -11.0994 2.00000 89 -11.0793 2.00000 90 -11.0757 2.00000 91 -11.0753 2.00000 92 -11.0751 2.00000 93 -11.0593 2.00000 94 -11.0581 2.00000 95 -9.4110 2.00000 96 -9.2226 2.00000 97 -9.2021 2.00000 98 -9.1944 2.00000 99 -9.0374 2.00000 100 -9.0039 2.00000 101 -8.9625 2.00000 102 -8.7640 2.00000 103 -8.0236 2.00000 104 -7.9913 2.00000 105 -7.8549 2.00000 106 -7.7066 2.00000 107 -7.6689 2.00000 108 -7.6196 2.00000 109 -7.6092 2.00000 110 -7.5359 2.00000 111 -7.5335 2.00000 112 -7.4523 2.00000 113 -7.4503 2.00000 114 -7.4492 2.00000 115 -7.4416 2.00000 116 -7.4273 2.00000 117 -7.3436 2.00000 118 -7.3335 2.00000 119 -7.3186 2.00000 120 -7.2657 2.00000 121 -7.2513 2.00000 122 -7.2335 2.00000 123 -7.1972 2.00000 124 -7.1744 2.00000 125 -7.0694 2.00000 126 -6.9467 2.00000 127 -6.8849 2.00000 128 -6.8794 2.00000 129 -6.7809 2.00000 130 -6.7760 2.00000 131 -6.7190 2.00000 132 -6.6450 2.00000 133 -6.6124 2.00000 134 -6.6030 2.00000 135 -6.5385 2.00000 136 -6.4993 2.00000 137 -6.3679 2.00000 138 -6.3556 2.00000 139 -6.3414 2.00000 140 -6.3237 2.00000 141 -6.3064 2.00000 142 -6.1992 2.00000 143 -6.1786 2.00000 144 -6.1525 2.00000 145 -6.0045 2.00000 146 -5.9554 2.00000 147 -5.7529 2.00000 148 -5.7525 2.00000 149 -5.3092 2.00000 150 -5.2096 2.00000 151 -5.1419 2.00000 152 -5.0779 2.00000 153 -5.0520 2.00000 154 -5.0089 2.00000 155 -4.9185 2.00000 156 -4.8770 2.00000 157 -4.7695 2.00000 158 -4.6559 2.00000 159 -4.5645 2.00000 160 -4.5136 2.00000 161 -4.4676 2.00000 162 -4.4426 2.00000 163 -4.4311 2.00000 164 -4.3861 2.00000 165 -4.3415 2.00000 166 -4.3346 2.00000 167 -4.2195 2.00000 168 -4.1927 2.00000 169 -3.7876 2.00000 170 -3.7738 2.00000 171 -3.7410 2.00000 172 -3.6467 2.00000 173 -3.5801 2.00000 174 -3.5628 2.00000 175 -3.4987 2.00000 176 -3.4405 2.00000 177 -3.4401 2.00000 178 -3.4112 2.00000 179 -3.3963 2.00000 180 -3.3928 2.00000 181 -3.3261 2.00000 182 -3.3068 2.00000 183 -3.2822 2.00000 184 -3.2287 2.00000 185 -3.2024 2.00000 186 -3.1790 2.00000 187 -3.1599 2.00000 188 -3.1556 2.00000 189 -3.1191 2.00000 190 -3.1098 2.00000 191 -3.1072 2.00000 192 -3.0751 2.00000 193 -2.9840 2.00000 194 -2.9832 2.00000 195 -2.9821 2.00000 196 -2.9207 2.00000 197 -2.8876 2.00000 198 -2.8545 2.00000 199 -2.8334 2.00000 200 -2.8106 2.00000 201 -2.7573 2.00000 202 -2.7494 2.00000 203 -2.6743 2.00000 204 -2.6710 2.00000 205 -2.6371 2.00000 206 -2.5983 2.00000 207 -2.5963 2.00000 208 -2.5769 2.00000 209 -2.4361 2.00000 210 -2.3558 2.00000 211 -2.3044 2.00000 212 -2.2963 2.00000 213 -2.2498 2.00000 214 -2.2183 2.00000 215 -2.2164 2.00000 216 -2.1859 2.00000 217 -2.1481 2.00000 218 -2.0081 2.00000 219 -1.9751 2.00000 220 -1.9706 2.00000 221 -1.9204 2.00000 222 -1.8970 2.00000 223 -1.8646 2.00000 224 -1.8325 2.00000 225 -1.7827 2.00000 226 -1.7469 2.00000 227 -1.7462 2.00000 228 -1.7452 2.00000 229 -1.5619 2.00000 230 -1.5603 2.00000 231 -1.5588 2.00000 232 -1.5437 2.00000 233 -1.5371 2.00000 234 -1.5059 2.00000 235 -1.4448 2.00000 236 -1.4019 2.00000 237 -1.3041 2.00000 238 -1.2899 2.00000 239 -1.2818 2.00000 240 -1.2669 2.00000 241 -1.2277 2.00000 242 -1.2276 2.00000 243 -1.2037 2.00000 244 -1.2037 2.00000 245 -1.1776 2.00000 246 -1.1669 2.00000 247 -1.0998 2.00000 248 -1.0990 2.00000 249 -1.0926 2.00000 250 -1.0717 2.00000 251 -1.0325 2.00000 252 -1.0277 2.00000 253 -1.0116 2.00000 254 -0.9927 2.00000 255 -0.9622 2.00000 256 -0.9307 2.00000 257 -0.9194 2.00000 258 -0.9163 2.00000 259 -0.9120 2.00000 260 -0.9039 2.00000 261 -0.8745 2.00000 262 -0.8743 2.00000 263 -0.8507 2.00000 264 -0.8402 2.00000 265 -0.8236 2.00000 266 -0.8206 2.00000 267 -0.7994 2.00000 268 -0.7909 2.00000 269 -0.7818 2.00000 270 -0.7791 2.00000 271 -0.7405 2.00000 272 -0.7056 2.00000 273 -0.6720 2.00000 274 -0.6702 2.00000 275 -0.6612 2.00000 276 -0.5934 2.00000 277 -0.5610 2.00000 278 -0.5242 2.00000 279 -0.3672 2.00000 280 -0.3550 2.00000 281 5.5157 0.00000 282 5.6956 0.00000 283 5.9598 0.00000 284 6.0178 0.00000 285 6.0188 0.00000 286 6.1832 0.00000 287 6.4914 0.00000 288 6.6398 0.00000 289 6.9525 0.00000 290 6.9692 0.00000 291 7.1317 0.00000 292 7.1331 0.00000 293 7.1407 0.00000 294 7.3388 0.00000 295 7.3685 0.00000 296 7.3784 0.00000 297 7.3840 0.00000 298 7.4393 0.00000 299 7.4455 0.00000 300 7.5277 0.00000 301 7.5586 0.00000 302 7.7268 0.00000 303 7.7691 0.00000 304 7.7712 0.00000 305 7.7744 0.00000 306 7.7894 0.00000 307 7.8139 0.00000 308 7.8450 0.00000 309 7.9337 0.00000 310 7.9704 0.00000 311 8.0130 0.00000 312 8.0183 0.00000 313 8.0649 0.00000 314 8.0696 0.00000 315 8.0766 0.00000 316 8.1011 0.00000 317 8.1938 0.00000 318 8.1961 0.00000 319 8.2254 0.00000 320 8.2395 0.00000 321 8.2897 0.00000 322 8.3104 0.00000 323 8.3321 0.00000 324 8.3522 0.00000 325 8.4569 0.00000 326 8.5008 0.00000 327 8.5155 0.00000 328 8.5218 0.00000 329 8.5399 0.00000 330 8.5405 0.00000 331 8.5958 0.00000 332 8.6468 0.00000 333 8.6583 0.00000 334 8.7120 0.00000 335 8.7471 0.00000 336 8.7940 0.00000 337 8.8109 0.00000 338 8.8283 0.00000 339 8.8780 0.00000 340 8.8811 0.00000 341 8.8884 0.00000 342 8.9111 0.00000 343 8.9774 0.00000 344 9.0246 0.00000 345 9.0545 0.00000 346 9.0659 0.00000 347 9.1466 0.00000 348 9.1540 0.00000 349 9.1742 0.00000 350 9.2354 0.00000 351 9.2375 0.00000 352 9.2737 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.124 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.124 -2.143 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.756 0.000 -0.000 -16.510 0.000 -0.000 -0.000 -0.001 0.000 -16.760 0.001 0.000 -16.513 0.001 -0.002 -0.002 -0.000 0.001 -16.759 -0.000 0.001 -16.513 -0.000 -0.000 -16.510 0.000 -0.000 -16.259 0.000 -0.000 -0.000 -0.001 0.000 -16.513 0.001 0.000 -16.262 0.001 -0.002 -0.002 -0.000 0.001 -16.513 -0.000 0.001 -16.262 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.009 -0.036 0.000 0.010 0.036 0.000 0.000 0.001 -0.001 0.001 -0.007 0.216 0.000 0.069 0.032 0.000 -0.062 -0.013 0.000 0.000 -0.001 -0.001 -0.002 0.000 0.000 3.424 0.000 0.000 -1.386 0.000 0.000 0.036 0.002 0.000 0.000 0.000 -0.009 0.069 0.000 3.148 -0.004 0.000 -1.154 0.014 0.000 0.000 0.032 -0.008 -0.003 -0.036 0.032 0.000 -0.004 3.244 0.000 0.014 -1.239 0.000 0.000 -0.018 -0.010 -0.006 0.000 0.000 -1.386 0.000 0.000 1.360 0.000 0.000 -0.027 -0.002 0.000 0.000 0.000 0.010 -0.062 0.000 -1.154 0.014 0.000 1.169 -0.024 0.000 0.000 -0.027 0.010 0.002 0.036 -0.013 0.000 0.014 -1.239 0.000 -0.024 1.245 0.000 0.000 0.013 0.009 0.009 0.000 0.000 0.036 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.032 -0.018 0.000 -0.027 0.013 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.008 -0.010 0.000 0.010 0.009 0.000 0.000 0.001 0.002 0.000 0.001 -0.002 0.000 -0.003 -0.006 0.000 0.002 0.009 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2989761 Edisp (eV): -12.66415 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.60599 1157.60599 1157.60599 Ewald -5449.10989 -8234.38530 -7334.18191 -0.00000 0.00000 391.33964 Hartree 5797.17331 3957.18143 4298.37570 -0.00003 0.00004 303.25989 E(xc) -2509.56673 -2514.30256 -2510.75585 0.00015 0.00002 1.11045 Local -8637.25119 -4216.00875 -5258.04966 0.00178 -0.00004 -688.92740 n-local -687.83232 -696.30064 -688.41946 -0.01373 -0.00002 -2.20325 augment 157.46622 170.25695 156.33665 -0.00097 0.00004 0.73310 Kinetic 10184.92391 10391.66792 10189.81958 0.06323 0.00266 -6.02003 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.57420 -14.81567 -14.02069 -0.00000 0.00000 0.29887 ------------------------------------------------------------------------------------- Total -0.16490 0.89936 -3.28967 0.00000 0.00000 -0.40871 in kB -0.17712 0.96600 -3.53345 0.00000 0.00000 -0.43900 external pressure = -0.91 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1491.64 direct lattice vectors reciprocal lattice vectors 19.732898912 0.000000000 -0.200810410 0.050726080 -0.062780146 0.004843428 9.866449456 7.964301363 -0.100405205 0.000000000 0.125560291 0.000000000 -0.907130096 0.000000000 9.500533672 0.001072185 0.000000000 0.105359619 length of vectors 19.733920652 12.680181477 9.543742718 0.080857533 0.125560291 0.105365075 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.120E+03 -.573E-05 0.522E+02 0.119E+03 0.114E-10 -.525E+02 0.824E+00 0.000E+00 0.297E+00 -.543E-02 0.537E-07 0.426E-03 0.120E+03 0.573E-05 -.522E+02 -.119E+03 -.115E-10 0.525E+02 -.824E+00 0.000E+00 -.297E+00 0.543E-02 -.537E-07 -.426E-03 -.147E+03 0.451E-05 0.794E+02 0.147E+03 -.248E-11 -.790E+02 0.547E+00 -.339E-20 -.393E+00 -.111E-02 0.213E-06 0.130E-02 0.147E+03 -.451E-05 -.794E+02 -.147E+03 0.245E-11 0.790E+02 -.547E+00 0.339E-20 0.393E+00 0.111E-02 -.213E-06 -.130E-02 -.270E+02 -.733E+02 -.639E+02 0.265E+02 0.729E+02 0.644E+02 0.443E+00 0.424E+00 -.405E+00 -.241E-02 0.164E-04 -.399E-03 0.270E+02 -.733E+02 0.639E+02 -.265E+02 0.729E+02 -.644E+02 -.443E+00 0.424E+00 0.405E+00 0.241E-02 0.166E-04 0.400E-03 0.270E+02 0.733E+02 0.639E+02 -.265E+02 -.729E+02 -.644E+02 -.443E+00 -.424E+00 0.405E+00 0.241E-02 -.164E-04 0.399E-03 -.270E+02 0.733E+02 -.639E+02 0.265E+02 -.729E+02 0.644E+02 0.443E+00 -.424E+00 -.405E+00 -.241E-02 -.166E-04 -.400E-03 -.883E-12 -.807E-14 -.221E-11 -.263E-11 0.130E-13 -.394E-11 -.606E-26 0.000E+00 -.646E-26 -.560E-13 0.658E-13 -.838E-13 0.806E-13 -.224E-13 0.772E-14 0.122E-12 -.511E-14 -.243E-12 0.227E-27 0.000E+00 -.404E-27 -.267E-12 -.443E-12 0.647E-12 -.320E-13 -.587E-13 -.302E-13 0.545E-13 0.115E-12 -.152E-12 -.162E-26 0.000E+00 0.000E+00 0.162E-12 0.123E-12 -.493E-12 -.444E-12 -.488E-12 0.181E-11 0.173E-13 -.949E-13 -.142E-12 0.485E-26 0.000E+00 0.646E-26 -.174E-12 0.224E-12 -.188E-12 0.260E+01 -.231E+01 0.148E+01 -.258E+01 0.254E+01 -.179E+01 -.104E-01 -.210E+00 0.374E+00 -.186E-03 0.570E-03 -.911E-04 -.260E+01 -.231E+01 -.148E+01 0.258E+01 0.254E+01 0.179E+01 0.104E-01 -.210E+00 -.374E+00 0.186E-03 0.570E-03 0.911E-04 -.260E+01 0.231E+01 -.148E+01 0.258E+01 -.254E+01 0.179E+01 0.104E-01 0.210E+00 -.374E+00 0.186E-03 -.570E-03 0.911E-04 0.260E+01 0.231E+01 0.148E+01 -.258E+01 -.254E+01 -.179E+01 -.104E-01 0.210E+00 0.374E+00 -.186E-03 -.570E-03 -.911E-04 -.488E+02 -.278E+01 -.101E+02 0.477E+02 0.498E+00 0.101E+02 0.104E+01 0.219E+01 -.794E-01 -.154E-02 0.141E-02 -.329E-03 0.488E+02 -.278E+01 0.101E+02 -.477E+02 0.498E+00 -.101E+02 -.104E+01 0.219E+01 0.794E-01 0.154E-02 0.141E-02 0.330E-03 0.488E+02 0.278E+01 0.101E+02 -.477E+02 -.498E+00 -.101E+02 -.104E+01 -.219E+01 0.794E-01 0.154E-02 -.141E-02 0.329E-03 -.488E+02 0.278E+01 -.101E+02 0.477E+02 -.498E+00 0.101E+02 0.104E+01 -.219E+01 -.794E-01 -.154E-02 -.141E-02 -.330E-03 0.578E+02 -.131E+02 0.358E+01 -.603E+02 0.145E+02 -.357E+01 0.249E+01 -.135E+01 0.189E-01 0.145E-02 0.234E-02 0.173E-02 -.578E+02 -.131E+02 -.358E+01 0.603E+02 0.145E+02 0.357E+01 -.249E+01 -.135E+01 -.189E-01 -.145E-02 0.234E-02 -.173E-02 -.578E+02 0.131E+02 -.358E+01 0.603E+02 -.145E+02 0.357E+01 -.249E+01 0.135E+01 -.189E-01 -.145E-02 -.234E-02 -.173E-02 0.578E+02 0.131E+02 0.358E+01 -.603E+02 -.145E+02 -.357E+01 0.249E+01 0.135E+01 0.189E-01 0.145E-02 -.234E-02 0.173E-02 -.160E+02 0.408E-05 -.541E+02 0.157E+02 -.281E-11 0.543E+02 0.457E+00 -.542E-19 -.137E+00 0.173E-02 -.159E-06 0.539E-04 0.160E+02 -.408E-05 0.541E+02 -.157E+02 0.279E-11 -.543E+02 -.457E+00 0.542E-19 0.137E+00 -.173E-02 0.159E-06 -.539E-04 0.215E+02 0.554E-05 0.496E+02 -.220E+02 -.170E-10 -.501E+02 0.454E+00 0.000E+00 0.597E+00 0.906E-03 0.632E-07 0.105E-02 -.215E+02 -.554E-05 -.496E+02 0.220E+02 0.170E-10 0.501E+02 -.454E+00 0.000E+00 -.597E+00 -.906E-03 -.632E-07 -.105E-02 0.246E+02 -.812E+02 0.329E+02 -.250E+02 0.814E+02 -.334E+02 0.373E+00 -.892E-01 0.401E+00 -.278E-02 -.393E-03 -.246E-04 -.246E+02 -.812E+02 -.329E+02 0.250E+02 0.814E+02 0.334E+02 -.373E+00 -.892E-01 -.401E+00 0.278E-02 -.393E-03 0.245E-04 -.246E+02 0.812E+02 -.329E+02 0.250E+02 -.814E+02 0.334E+02 -.373E+00 0.892E-01 -.401E+00 0.278E-02 0.393E-03 0.246E-04 0.246E+02 0.812E+02 0.329E+02 -.250E+02 -.814E+02 -.334E+02 0.373E+00 0.892E-01 0.401E+00 -.278E-02 0.393E-03 -.245E-04 0.175E+02 -.228E+03 0.104E+03 -.272E+02 0.263E+03 -.125E+03 0.985E+01 -.352E+02 0.202E+02 -.189E-02 0.260E-02 -.884E-03 -.175E+02 -.228E+03 -.104E+03 0.272E+02 0.263E+03 0.125E+03 -.985E+01 -.352E+02 -.202E+02 0.189E-02 0.260E-02 0.883E-03 -.175E+02 0.228E+03 -.104E+03 0.272E+02 -.263E+03 0.125E+03 -.985E+01 0.352E+02 -.202E+02 0.189E-02 -.260E-02 0.884E-03 0.175E+02 0.228E+03 0.104E+03 -.272E+02 -.263E+03 -.125E+03 0.985E+01 0.352E+02 0.202E+02 -.189E-02 -.260E-02 -.883E-03 0.114E+02 0.220E+03 0.109E+03 -.197E+02 -.257E+03 -.131E+03 0.826E+01 0.372E+02 0.223E+02 -.109E-02 0.238E-02 0.194E-03 -.114E+02 0.220E+03 -.109E+03 0.197E+02 -.257E+03 0.131E+03 -.826E+01 0.372E+02 -.223E+02 0.109E-02 0.238E-02 -.194E-03 -.114E+02 -.220E+03 -.109E+03 0.197E+02 0.257E+03 0.131E+03 -.826E+01 -.372E+02 -.223E+02 0.109E-02 -.238E-02 -.194E-03 0.114E+02 -.220E+03 0.109E+03 -.197E+02 0.257E+03 -.131E+03 0.826E+01 -.372E+02 0.223E+02 -.109E-02 -.238E-02 0.194E-03 0.407E+02 0.114E+02 -.234E+03 -.551E+02 -.131E+02 0.275E+03 0.144E+02 0.170E+01 -.410E+02 -.217E-02 0.545E-03 -.933E-03 -.407E+02 0.114E+02 0.234E+03 0.551E+02 -.131E+02 -.275E+03 -.144E+02 0.170E+01 0.410E+02 0.217E-02 0.545E-03 0.933E-03 -.407E+02 -.114E+02 0.234E+03 0.551E+02 0.131E+02 -.275E+03 -.144E+02 -.170E+01 0.410E+02 0.217E-02 -.545E-03 0.933E-03 0.407E+02 -.114E+02 -.234E+03 -.551E+02 0.131E+02 0.275E+03 0.144E+02 -.170E+01 -.410E+02 -.217E-02 -.545E-03 -.933E-03 -.792E+01 -.201E+03 0.103E+03 -.586E+00 0.235E+03 -.120E+03 0.854E+01 -.343E+02 0.171E+02 -.153E-02 0.179E-03 -.165E-03 0.792E+01 -.201E+03 -.103E+03 0.586E+00 0.235E+03 0.120E+03 -.854E+01 -.343E+02 -.171E+02 0.153E-02 0.179E-03 0.165E-03 0.792E+01 0.201E+03 -.103E+03 0.586E+00 -.235E+03 0.120E+03 -.854E+01 0.343E+02 -.171E+02 0.153E-02 -.179E-03 0.165E-03 -.792E+01 0.201E+03 0.103E+03 -.586E+00 -.235E+03 -.120E+03 0.854E+01 0.343E+02 0.171E+02 -.153E-02 -.179E-03 -.165E-03 0.687E+00 0.182E+03 0.112E+03 -.108E+02 -.214E+03 -.129E+03 0.102E+02 0.317E+02 0.171E+02 -.101E-02 0.256E-02 -.137E-02 -.687E+00 0.182E+03 -.112E+03 0.108E+02 -.214E+03 0.129E+03 -.102E+02 0.317E+02 -.171E+02 0.101E-02 0.256E-02 0.137E-02 -.687E+00 -.182E+03 -.112E+03 0.108E+02 0.214E+03 0.129E+03 -.102E+02 -.317E+02 -.171E+02 0.101E-02 -.256E-02 0.137E-02 0.687E+00 -.182E+03 0.112E+03 -.108E+02 0.214E+03 -.129E+03 0.102E+02 -.317E+02 0.171E+02 -.101E-02 -.256E-02 -.137E-02 0.212E+02 -.261E+02 -.214E+03 -.340E+02 0.278E+02 0.252E+03 0.129E+02 -.168E+01 -.386E+02 -.142E-02 0.270E-02 -.172E-02 -.212E+02 -.261E+02 0.214E+03 0.340E+02 0.278E+02 -.252E+03 -.129E+02 -.168E+01 0.386E+02 0.142E-02 0.270E-02 0.172E-02 -.212E+02 0.261E+02 0.214E+03 0.340E+02 -.278E+02 -.252E+03 -.129E+02 0.168E+01 0.386E+02 0.142E-02 -.270E-02 0.172E-02 0.212E+02 0.261E+02 -.214E+03 -.340E+02 -.278E+02 0.252E+03 0.129E+02 0.168E+01 -.386E+02 -.142E-02 -.270E-02 -.172E-02 -.241E+03 -.515E+02 -.173E+02 0.281E+03 0.582E+02 0.222E+02 -.404E+02 -.668E+01 -.486E+01 -.209E-02 0.130E-03 0.583E-03 0.241E+03 -.515E+02 0.173E+02 -.281E+03 0.582E+02 -.222E+02 0.404E+02 -.668E+01 0.486E+01 0.209E-02 0.130E-03 -.583E-03 0.241E+03 0.515E+02 0.173E+02 -.281E+03 -.582E+02 -.222E+02 0.404E+02 0.668E+01 0.486E+01 0.209E-02 -.130E-03 -.583E-03 -.241E+03 0.515E+02 -.173E+02 0.281E+03 -.582E+02 0.222E+02 -.404E+02 0.668E+01 -.486E+01 -.209E-02 -.130E-03 0.583E-03 -.278E+03 0.159E+02 0.297E+01 0.325E+03 -.181E+02 -.177E+01 -.471E+02 0.228E+01 -.126E+01 -.120E-02 0.850E-03 -.303E-03 0.278E+03 0.159E+02 -.297E+01 -.325E+03 -.181E+02 0.177E+01 0.471E+02 0.228E+01 0.126E+01 0.120E-02 0.851E-03 0.302E-03 0.278E+03 -.159E+02 -.297E+01 -.325E+03 0.181E+02 0.177E+01 0.471E+02 -.228E+01 0.126E+01 0.120E-02 -.850E-03 0.303E-03 -.278E+03 -.159E+02 0.297E+01 0.325E+03 0.181E+02 -.177E+01 -.471E+02 -.228E+01 -.126E+01 -.120E-02 -.851E-03 -.302E-03 -.724E+00 -.643E-05 -.113E+03 -.223E+02 -.632E-11 0.848E+02 0.229E+02 0.000E+00 0.278E+02 -.205E-02 -.201E-06 -.608E-02 0.724E+00 0.643E-05 0.113E+03 0.223E+02 0.640E-11 -.848E+02 -.229E+02 0.000E+00 -.278E+02 0.205E-02 0.201E-06 0.608E-02 -.581E+01 0.114E-04 -.110E+03 0.443E+01 0.258E-11 0.768E+02 0.143E+01 0.000E+00 0.333E+02 -.222E-02 -.709E-07 -.256E-02 0.581E+01 -.114E-04 0.110E+03 -.443E+01 -.269E-11 -.768E+02 -.143E+01 0.000E+00 -.333E+02 0.222E-02 0.709E-07 0.256E-02 0.272E+02 0.513E+02 -.734E+01 -.328E+02 -.188E+02 -.149E+01 0.563E+01 -.325E+02 0.885E+01 0.129E-04 0.236E-03 -.149E-02 -.272E+02 0.513E+02 0.734E+01 0.328E+02 -.188E+02 0.149E+01 -.563E+01 -.325E+02 -.885E+01 -.127E-04 0.236E-03 0.149E-02 -.272E+02 -.513E+02 0.734E+01 0.328E+02 0.188E+02 0.149E+01 -.563E+01 0.325E+02 -.885E+01 -.129E-04 -.236E-03 0.149E-02 0.272E+02 -.513E+02 -.734E+01 -.328E+02 0.188E+02 -.149E+01 0.563E+01 0.325E+02 0.885E+01 0.127E-04 -.236E-03 -.149E-02 0.229E+02 -.114E+03 0.149E+03 -.603E+02 0.111E+03 -.162E+03 0.375E+02 0.385E+01 0.135E+02 -.174E-03 0.331E-03 -.336E-03 -.229E+02 -.114E+03 -.149E+03 0.603E+02 0.111E+03 0.162E+03 -.375E+02 0.385E+01 -.135E+02 0.174E-03 0.331E-03 0.336E-03 -.229E+02 0.114E+03 -.149E+03 0.603E+02 -.111E+03 0.162E+03 -.375E+02 -.385E+01 -.135E+02 0.174E-03 -.331E-03 0.336E-03 0.229E+02 0.114E+03 0.149E+03 -.603E+02 -.111E+03 -.162E+03 0.375E+02 -.385E+01 0.135E+02 -.174E-03 -.331E-03 -.336E-03 0.342E+01 0.768E+02 0.108E+03 -.352E+02 -.559E+02 -.118E+03 0.318E+02 -.209E+02 0.110E+02 -.992E-03 0.537E-02 0.413E-03 -.342E+01 0.768E+02 -.108E+03 0.352E+02 -.559E+02 0.118E+03 -.318E+02 -.209E+02 -.110E+02 0.991E-03 0.537E-02 -.413E-03 -.342E+01 -.768E+02 -.108E+03 0.352E+02 0.559E+02 0.118E+03 -.318E+02 0.209E+02 -.110E+02 0.992E-03 -.537E-02 -.413E-03 0.342E+01 -.768E+02 0.108E+03 -.352E+02 0.559E+02 -.118E+03 0.318E+02 0.209E+02 0.110E+02 -.991E-03 -.537E-02 0.413E-03 -.237E+02 0.255E+02 -.263E+02 0.454E+02 -.312E+01 0.386E+02 -.217E+02 -.224E+02 -.122E+02 -.912E-03 0.187E-02 -.123E-02 0.237E+02 0.255E+02 0.263E+02 -.454E+02 -.312E+01 -.386E+02 0.217E+02 -.224E+02 0.122E+02 0.912E-03 0.187E-02 0.123E-02 0.237E+02 -.255E+02 0.263E+02 -.454E+02 0.312E+01 -.386E+02 0.217E+02 0.224E+02 0.122E+02 0.912E-03 -.187E-02 0.123E-02 -.237E+02 -.255E+02 -.263E+02 0.454E+02 0.312E+01 0.386E+02 -.217E+02 0.224E+02 -.122E+02 -.912E-03 -.187E-02 -.123E-02 0.458E+02 -.119E-04 -.489E+02 -.743E+02 0.208E-12 0.259E+02 0.286E+02 0.000E+00 0.229E+02 -.183E-02 -.821E-07 0.127E-02 -.458E+02 0.119E-04 0.489E+02 0.743E+02 -.252E-12 -.259E+02 -.286E+02 0.000E+00 -.229E+02 0.183E-02 0.821E-07 -.127E-02 -.756E+02 -.649E-05 -.170E+02 0.838E+02 -.697E-12 0.167E+02 -.796E+01 -.339E-20 0.410E+00 -.237E-03 -.132E-08 -.480E-03 0.756E+02 0.649E-05 0.170E+02 -.838E+02 0.706E-12 -.167E+02 0.796E+01 0.339E-20 -.410E+00 0.237E-03 0.132E-08 0.480E-03 0.106E+02 0.655E-06 -.973E+02 -.123E+02 -.203E-11 0.106E+03 0.164E+01 0.000E+00 -.823E+01 -.160E-03 -.609E-07 -.626E-03 -.106E+02 -.655E-06 0.973E+02 0.123E+02 0.204E-11 -.106E+03 -.164E+01 0.000E+00 0.823E+01 0.160E-03 0.609E-07 0.626E-03 -.518E+02 0.350E-05 -.446E+02 0.585E+02 0.269E-12 0.479E+02 -.660E+01 0.000E+00 -.339E+01 -.825E-03 -.577E-08 -.546E-03 0.518E+02 -.350E-05 0.446E+02 -.585E+02 -.279E-12 -.479E+02 0.660E+01 0.000E+00 0.339E+01 0.825E-03 0.577E-08 0.546E-03 0.523E+02 0.227E-05 -.855E+02 -.580E+02 0.310E-12 0.919E+02 0.571E+01 0.106E-21 -.624E+01 0.489E-04 -.215E-07 -.445E-03 -.523E+02 -.227E-05 0.855E+02 0.580E+02 -.304E-12 -.919E+02 -.571E+01 -.106E-21 0.624E+01 -.489E-04 0.215E-07 0.445E-03 -.350E+02 0.273E+02 -.484E+02 0.393E+02 -.292E+02 0.535E+02 -.431E+01 0.189E+01 -.509E+01 0.255E-03 0.507E-04 0.414E-04 0.350E+02 0.273E+02 0.484E+02 -.393E+02 -.292E+02 -.535E+02 0.431E+01 0.189E+01 0.509E+01 -.255E-03 0.508E-04 -.413E-04 0.350E+02 -.273E+02 0.484E+02 -.393E+02 0.292E+02 -.535E+02 0.431E+01 -.189E+01 0.509E+01 -.255E-03 -.507E-04 -.414E-04 -.350E+02 -.273E+02 -.484E+02 0.393E+02 0.292E+02 0.535E+02 -.431E+01 -.189E+01 -.509E+01 0.255E-03 -.508E-04 0.413E-04 0.396E+02 0.646E+02 0.199E+02 -.436E+02 -.706E+02 -.221E+02 0.405E+01 0.608E+01 0.216E+01 0.518E-04 0.319E-03 -.278E-04 -.396E+02 0.646E+02 -.199E+02 0.436E+02 -.706E+02 0.221E+02 -.405E+01 0.608E+01 -.216E+01 -.519E-04 0.319E-03 0.278E-04 -.396E+02 -.646E+02 -.199E+02 0.436E+02 0.706E+02 0.221E+02 -.405E+01 -.608E+01 -.216E+01 -.518E-04 -.319E-03 0.278E-04 0.396E+02 -.646E+02 0.199E+02 -.436E+02 0.706E+02 -.221E+02 0.405E+01 -.608E+01 0.216E+01 0.519E-04 -.319E-03 -.278E-04 -.588E+02 -.173E+02 0.535E+02 0.654E+02 0.167E+02 -.578E+02 -.659E+01 0.727E+00 0.443E+01 -.347E-03 -.812E-04 -.485E-05 0.588E+02 -.173E+02 -.535E+02 -.654E+02 0.167E+02 0.578E+02 0.659E+01 0.727E+00 -.443E+01 0.347E-03 -.812E-04 0.476E-05 0.588E+02 0.173E+02 -.535E+02 -.654E+02 -.167E+02 0.578E+02 0.659E+01 -.727E+00 -.443E+01 0.347E-03 0.812E-04 0.485E-05 -.588E+02 0.173E+02 0.535E+02 0.654E+02 -.167E+02 -.578E+02 -.659E+01 -.727E+00 0.443E+01 -.347E-03 0.812E-04 -.476E-05 -.277E+02 -.439E+02 -.221E+02 0.298E+02 0.471E+02 0.285E+02 -.218E+01 -.323E+01 -.662E+01 -.778E-04 0.991E-05 0.190E-03 0.277E+02 -.439E+02 0.221E+02 -.298E+02 0.471E+02 -.285E+02 0.218E+01 -.323E+01 0.662E+01 0.778E-04 0.987E-05 -.190E-03 0.277E+02 0.439E+02 0.221E+02 -.298E+02 -.471E+02 -.285E+02 0.218E+01 0.323E+01 0.662E+01 0.778E-04 -.991E-05 -.190E-03 -.277E+02 0.439E+02 -.221E+02 0.298E+02 -.471E+02 0.285E+02 -.218E+01 0.323E+01 -.662E+01 -.778E-04 -.987E-05 0.190E-03 -.611E+02 0.315E+02 0.529E+02 0.674E+02 -.332E+02 -.579E+02 -.635E+01 0.167E+01 0.501E+01 -.212E-03 0.885E-03 0.848E-04 0.611E+02 0.315E+02 -.529E+02 -.674E+02 -.332E+02 0.579E+02 0.635E+01 0.167E+01 -.501E+01 0.212E-03 0.884E-03 -.848E-04 0.611E+02 -.315E+02 -.529E+02 -.674E+02 0.332E+02 0.579E+02 0.635E+01 -.167E+01 -.501E+01 0.212E-03 -.885E-03 -.848E-04 -.611E+02 -.315E+02 0.529E+02 0.674E+02 0.332E+02 -.579E+02 -.635E+01 -.167E+01 0.501E+01 -.212E-03 -.884E-03 0.848E-04 -.131E+02 0.514E+02 -.290E+02 0.138E+02 -.559E+02 0.354E+02 -.551E+00 0.456E+01 -.661E+01 0.725E-04 0.551E-03 0.411E-03 0.131E+02 0.514E+02 0.290E+02 -.138E+02 -.559E+02 -.354E+02 0.551E+00 0.456E+01 0.661E+01 -.726E-04 0.551E-03 -.411E-03 0.131E+02 -.514E+02 0.290E+02 -.138E+02 0.559E+02 -.354E+02 0.551E+00 -.456E+01 0.661E+01 -.725E-04 -.551E-03 -.411E-03 -.131E+02 -.514E+02 -.290E+02 0.138E+02 0.559E+02 0.354E+02 -.551E+00 -.456E+01 -.661E+01 0.726E-04 -.551E-03 0.411E-03 -.566E+01 0.792E+02 -.126E+01 0.646E+01 -.869E+02 0.459E+00 -.848E+00 0.765E+01 0.784E+00 0.133E-03 0.211E-03 -.120E-03 0.566E+01 0.792E+02 0.126E+01 -.646E+01 -.869E+02 -.459E+00 0.848E+00 0.765E+01 -.784E+00 -.133E-03 0.211E-03 0.120E-03 0.566E+01 -.792E+02 0.126E+01 -.646E+01 0.869E+02 -.459E+00 0.848E+00 -.765E+01 -.784E+00 -.133E-03 -.211E-03 0.120E-03 -.566E+01 -.792E+02 -.126E+01 0.646E+01 0.869E+02 0.459E+00 -.848E+00 -.765E+01 0.784E+00 0.133E-03 -.211E-03 -.120E-03 0.466E+02 -.111E+02 0.189E+02 -.536E+02 0.128E+02 -.224E+02 0.694E+01 -.173E+01 0.347E+01 -.241E-03 0.337E-03 -.802E-04 -.466E+02 -.111E+02 -.189E+02 0.536E+02 0.128E+02 0.224E+02 -.694E+01 -.173E+01 -.347E+01 0.241E-03 0.337E-03 0.802E-04 -.466E+02 0.111E+02 -.189E+02 0.536E+02 -.128E+02 0.224E+02 -.694E+01 0.173E+01 -.347E+01 0.241E-03 -.337E-03 0.802E-04 0.466E+02 0.111E+02 0.189E+02 -.536E+02 -.128E+02 -.224E+02 0.694E+01 0.173E+01 0.347E+01 -.241E-03 -.337E-03 -.802E-04 -.573E+02 -.602E-05 0.147E+02 0.641E+02 0.202E-12 -.170E+02 -.700E+01 0.000E+00 0.233E+01 0.278E-03 -.950E-08 -.238E-03 0.573E+02 0.602E-05 -.147E+02 -.641E+02 -.199E-12 0.170E+02 0.700E+01 0.000E+00 -.233E+01 -.278E-03 0.950E-08 0.238E-03 0.138E+02 -.131E-05 -.784E+02 -.141E+02 -.281E-12 0.864E+02 0.333E+00 -.106E-21 -.808E+01 -.308E-03 0.306E-08 0.543E-03 -.138E+02 0.131E-05 0.784E+02 0.141E+02 0.278E-12 -.864E+02 -.333E+00 0.106E-21 0.808E+01 0.308E-03 -.306E-08 -.543E-03 ----------------------------------------------------------------------------------------------- 0.741E-10 -.251E-10 0.377E-10 0.471E-12 0.185E-12 0.213E-12 -.373E-13 0.160E-13 -.533E-14 -.826E-11 0.272E-11 0.936E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40751 0.00000 3.91009 -0.042343 0.000000 0.011753 5.41825 0.00000 5.38963 0.042343 0.000000 -0.011753 2.85359 0.00000 8.65137 0.062381 0.000000 -0.004360 15.97218 0.00000 0.64835 -0.062381 0.000000 0.004360 22.83279 4.90683 7.78481 -0.001722 0.009453 -0.023280 15.72587 4.90683 1.31410 0.001722 0.009453 0.023280 5.85942 3.05747 1.41450 0.001722 -0.009453 0.023280 12.96635 3.05747 7.88522 -0.001722 -0.009453 -0.023280 9.41288 0.00000 4.64986 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.47966 3.98215 4.70006 0.000000 0.000000 0.000000 14.34611 3.98215 4.59966 0.000000 0.000000 0.000000 19.52924 3.99954 2.17715 0.016167 0.005896 0.061976 19.02943 3.99954 6.92176 -0.016167 0.005896 -0.061976 9.16298 3.96476 7.02216 -0.016167 -0.005896 -0.061976 9.66279 3.96476 2.27756 0.016167 -0.005896 0.061976 21.19166 5.26182 4.70434 -0.032178 -0.090608 0.033288 17.36701 5.26182 4.39457 0.032178 -0.090608 -0.033288 7.50056 2.70248 4.49498 0.032178 0.090608 -0.033288 11.32521 2.70248 4.80474 -0.032178 0.090608 0.033288 16.92151 2.71804 9.20906 0.022147 0.039090 0.014167 21.63715 2.71804 -0.11014 -0.022147 0.039090 -0.014167 11.77070 5.24626 -0.00974 -0.022147 -0.039090 -0.014167 7.05506 5.24626 9.30946 0.022147 -0.039090 0.014167 3.85606 0.00000 2.40239 0.095792 0.000000 0.046021 14.96971 0.00000 6.89734 -0.095792 0.000000 -0.046021 2.11205 0.00000 5.51787 0.008123 0.000000 0.035776 16.71371 0.00000 3.78185 -0.008123 0.000000 -0.035776 23.26223 6.17253 1.08826 -0.003881 0.014029 0.006032 15.29644 6.17253 8.01065 0.003881 0.014029 -0.006032 5.42999 1.79177 8.11105 0.003881 -0.014029 -0.006032 13.39578 1.79177 1.18867 -0.003881 -0.014029 0.006032 20.27615 3.83580 8.51939 0.044123 -0.037213 0.038257 18.28252 3.83580 0.57952 -0.044123 -0.037213 -0.038257 8.41607 4.12850 0.67993 -0.044123 0.037213 -0.038257 10.40970 4.12850 8.61980 0.044123 0.037213 0.038257 20.80584 4.14863 3.81977 -0.064791 -0.075206 -0.173337 17.75283 4.14863 5.27914 0.064791 -0.075206 0.173337 7.88638 3.81567 5.37955 0.064791 0.075206 0.173337 10.93939 3.81567 3.92017 -0.064791 0.075206 -0.173337 20.59764 5.07555 6.04146 -0.033561 0.045320 0.041122 17.96103 5.07555 3.05745 0.033561 0.045320 -0.041122 8.09458 2.88875 3.15785 0.033561 -0.045320 -0.041122 10.73119 2.88875 6.14187 -0.033561 -0.045320 0.041122 20.74790 6.56242 4.09605 -0.013271 0.053865 -0.007863 17.81077 6.56242 5.00286 0.013271 0.053865 0.007863 7.94432 1.40188 5.10326 0.013271 -0.053865 0.007863 10.88145 1.40188 4.19646 -0.013271 -0.053865 -0.007863 20.20057 1.42326 8.82174 0.044658 0.030887 -0.034159 18.35810 1.42326 0.27717 -0.044658 0.030887 0.034159 8.49165 6.54104 0.37757 -0.044658 -0.030887 0.034159 10.33412 6.54104 8.92215 0.044658 -0.030887 -0.034159 21.09254 2.92167 1.26520 0.085770 0.017863 -0.042654 17.46612 2.92167 7.83371 -0.085770 0.017863 0.042654 7.59967 5.04263 7.93412 -0.085770 -0.017863 0.042654 11.22609 5.04263 1.36561 0.085770 -0.017863 -0.042654 22.67450 5.34360 4.82868 0.095358 0.045884 0.006488 15.88417 5.34360 4.27024 -0.095358 0.045884 -0.006488 6.01772 2.62070 4.37064 -0.095358 -0.045884 -0.006488 12.80805 2.62070 4.92908 0.095358 -0.045884 0.006488 3.37419 2.64870 0.11252 -0.116520 0.022614 -0.024753 15.45158 2.64870 9.18720 0.116520 0.022614 0.024753 25.31803 5.31560 9.08680 0.116520 -0.022614 0.024753 13.24064 5.31560 0.01212 -0.116520 -0.022614 -0.024753 0.77642 0.00000 1.97520 -0.122292 0.000000 -0.056992 18.04935 0.00000 7.32452 0.122292 0.000000 0.056992 9.94783 0.00000 6.58240 0.030399 0.000000 0.170233 8.87794 0.00000 2.71733 -0.030399 0.000000 -0.170233 3.55700 2.70338 6.04672 -0.015010 -0.042335 -0.009510 15.26876 2.70338 3.25300 0.015010 -0.042335 0.009510 25.13521 5.26092 3.15260 0.015010 0.042335 0.009510 13.42345 5.26092 5.94631 -0.015010 0.042335 -0.009510 20.26377 5.80551 1.48262 0.063277 0.034777 0.026335 18.29489 5.80551 7.61629 -0.063277 0.034777 -0.026335 8.42844 2.15879 7.71669 -0.063277 -0.034777 -0.026335 10.39732 2.15879 1.58303 0.063277 -0.034777 0.026335 19.51854 2.14860 6.09254 0.095614 -0.047268 0.175091 19.04012 2.14860 3.00637 -0.095614 -0.047268 -0.175091 9.17367 5.81570 3.10678 -0.095614 0.047268 -0.175091 9.65209 5.81570 6.19295 0.095614 0.047268 0.175091 3.58613 2.98225 3.14655 -0.030648 0.037589 0.016550 15.23964 2.98225 6.15317 0.030648 0.037589 -0.016550 25.10609 4.98205 6.05277 0.030648 -0.037589 -0.016550 13.45258 4.98205 3.04615 -0.030648 -0.037589 0.016550 12.18207 0.00000 7.98422 0.056413 0.000000 -0.070051 6.64369 0.00000 1.31550 -0.056413 0.000000 0.070051 1.75879 0.00000 1.93745 0.267743 0.000000 0.048391 17.06698 0.00000 7.36227 -0.267743 0.000000 -0.048391 0.59088 0.00000 2.93178 -0.099795 0.000000 0.012722 18.23489 0.00000 6.36795 0.099795 0.000000 -0.012722 10.82988 0.00000 7.04999 0.048258 0.000000 -0.055636 7.99589 0.00000 2.24973 -0.048258 0.000000 0.055636 9.29627 0.00000 7.30231 0.005836 0.000000 0.080807 9.52950 0.00000 1.99741 -0.005836 0.000000 -0.080807 4.17858 2.40340 6.78145 -0.018767 -0.013478 0.009539 14.64719 2.40340 2.51827 0.018767 -0.013478 -0.009539 24.51363 5.56090 2.41786 0.018767 0.013478 -0.009539 14.04503 5.56090 6.68105 -0.018767 0.013478 0.009539 3.04476 1.89712 5.77613 -0.002090 0.100581 0.008179 15.78101 1.89712 3.52359 0.002090 0.100581 -0.008179 25.64746 6.06718 3.42318 0.002090 -0.100581 -0.008179 12.91121 6.06718 5.67573 -0.002090 -0.100581 0.008179 21.09132 5.71703 0.95342 -0.011367 0.028885 0.074365 17.46735 5.71703 8.14549 0.011367 0.028885 -0.074365 7.60090 2.24727 8.24590 0.011367 -0.028885 -0.074365 11.22487 2.24727 1.05383 -0.011367 -0.028885 0.074365 20.56732 6.21865 2.33396 -0.076503 -0.022451 -0.166088 17.99135 6.21865 6.76496 0.076503 -0.022451 0.166088 8.12490 1.74565 6.86536 0.076503 0.022451 0.166088 10.70087 1.74565 2.43436 -0.076503 0.022451 -0.166088 20.28525 1.94379 5.52001 -0.052312 0.023839 0.020336 18.27342 1.94379 3.57890 0.052312 0.023839 -0.020336 8.40697 6.02051 3.67931 0.052312 -0.023839 -0.020336 10.41880 6.02051 5.62042 -0.052312 -0.023839 0.020336 19.61083 1.58137 6.89330 0.146784 0.092754 -0.098418 18.94784 1.58137 2.20561 -0.146784 0.092754 0.098418 9.08139 6.38293 2.30602 -0.146784 -0.092754 0.098418 9.74438 6.38293 6.99370 0.146784 -0.092754 -0.098418 3.68620 2.00365 3.04155 -0.016016 -0.000277 -0.006289 15.13957 2.00365 6.25818 0.016016 -0.000277 0.006289 25.00602 5.96065 6.15777 0.016016 0.000277 0.006289 13.55265 5.96065 2.94114 -0.016016 0.000277 -0.006289 22.45479 3.18326 2.51162 0.037237 0.000062 -0.007486 16.10388 3.18326 6.58730 -0.037237 0.000062 0.007486 6.23743 4.78104 6.68770 -0.037237 -0.000062 0.007486 12.58834 4.78104 2.61202 0.037237 -0.000062 -0.007486 13.13536 0.00000 7.69616 -0.129035 0.000000 0.009324 5.69041 0.00000 1.60356 0.129035 0.000000 -0.009324 12.16666 0.00000 8.96677 -0.028727 0.000000 -0.050227 6.65911 0.00000 0.33295 0.028727 0.000000 0.050227 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7972592471 eV energy without entropy= -688.7972592471 energy(sigma->0) = -688.79725925 d Force = 0.2105517E-01[ 0.724E-02, 0.349E-01] d Energy = 0.2173755E-01-0.682E-03 d Force = 0.1128598E+02[ 0.118E+02, 0.108E+02] d Ewald = 0.1301109E+02-0.173E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5959996E-02 (-0.1806468E+00) number of electron 560.0000016 magnetization augmentation part 35.1055899 magnetization free energy = -0.676127145687E+03 energy without entropy= -0.676127145687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3343444E-02 (-0.3717053E-02) number of electron 560.0000016 magnetization augmentation part 35.1083706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9276 0.9276 free energy = -0.676130489131E+03 energy without entropy= -0.676130489131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1424616E-03 (-0.7163838E-04) number of electron 560.0000016 magnetization augmentation part 35.1084359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5302 0.9833 2.0771 free energy = -0.676130346670E+03 energy without entropy= -0.676130346670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2460140E-04 (-0.5641501E-04) number of electron 560.0000016 magnetization augmentation part 35.1073491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4113 2.3347 0.9496 0.9496 free energy = -0.676130371271E+03 energy without entropy= -0.676130371271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1845328E-05 (-0.9555286E-05) number of electron 560.0000016 magnetization augmentation part 35.1073491 magnetization free energy = -0.676130373116E+03 energy without entropy= -0.676130373116E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3864 2 -35.3864 3 -35.0123 4 -35.0123 5 -34.8488 6 -34.8488 7 -34.8488 8 -34.8488 9 -38.8104 10 -39.0988 11 -38.8452 12 -38.8452 13 -38.8785 14 -38.8785 15 -38.8785 16 -38.8785 17 -94.9848 18 -94.9848 19 -94.9848 20 -94.9848 21 -94.7550 22 -94.7549 23 -94.7550 24 -94.7549 25 -93.7392 26 -93.7392 27 -93.3846 28 -93.3846 29 -93.0850 30 -93.0850 31 -93.0850 32 -93.0850 33 -74.3158 34 -74.3158 35 -74.3158 36 -74.3158 37 -74.4557 38 -74.4557 39 -74.4557 40 -74.4557 41 -74.4934 42 -74.4934 43 -74.4934 44 -74.4934 45 -74.6943 46 -74.6943 47 -74.6943 48 -74.6943 49 -74.5011 50 -74.5011 51 -74.5011 52 -74.5011 53 -74.3955 54 -74.3955 55 -74.3955 56 -74.3955 57 -74.5918 58 -74.5918 59 -74.5918 60 -74.5918 61 -74.0778 62 -74.0778 63 -74.0778 64 -74.0778 65 -75.1933 66 -75.1933 67 -74.6648 68 -74.6648 69 -74.9411 70 -74.9412 71 -74.9411 72 -74.9412 73 -74.7609 74 -74.7609 75 -74.7609 76 -74.7609 77 -75.1281 78 -75.1281 79 -75.1281 80 -75.1281 81 -74.9428 82 -74.9428 83 -74.9428 84 -74.9428 85 -74.7784 86 -74.7784 87 -38.6503 88 -38.6503 89 -39.0616 90 -39.0616 91 -37.8260 92 -37.8260 93 -38.7196 94 -38.7196 95 -38.0513 96 -38.0513 97 -38.0513 98 -38.0513 99 -38.4392 100 -38.4393 101 -38.4392 102 -38.4393 103 -38.2170 104 -38.2169 105 -38.2170 106 -38.2169 107 -38.2837 108 -38.2837 109 -38.2837 110 -38.2837 111 -38.7592 112 -38.7592 113 -38.7592 114 -38.7592 115 -38.6556 116 -38.6556 117 -38.6556 118 -38.6556 119 -38.4442 120 -38.4442 121 -38.4442 122 -38.4442 123 -38.2578 124 -38.2579 125 -38.2578 126 -38.2579 127 -38.2607 128 -38.2607 129 -38.4083 130 -38.4083 E-fermi : -0.0790 XC(G=0): -8.6564 alpha+bet : -7.8985 Fermi energy: -0.0790089673 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1077 2.00000 2 -28.1077 2.00000 3 -27.7504 2.00000 4 -27.7503 2.00000 5 -27.5843 2.00000 6 -27.5842 2.00000 7 -27.5765 2.00000 8 -27.5764 2.00000 9 -23.4793 2.00000 10 -23.4691 2.00000 11 -23.4192 2.00000 12 -23.4154 2.00000 13 -23.1529 2.00000 14 -23.1457 2.00000 15 -23.0820 2.00000 16 -23.0763 2.00000 17 -20.0425 2.00000 18 -20.0098 2.00000 19 -19.8343 2.00000 20 -19.7869 2.00000 21 -19.7467 2.00000 22 -19.7313 2.00000 23 -19.7240 2.00000 24 -19.7129 2.00000 25 -19.6970 2.00000 26 -19.6746 2.00000 27 -19.6302 2.00000 28 -19.6263 2.00000 29 -19.5579 2.00000 30 -19.5457 2.00000 31 -19.5431 2.00000 32 -19.5233 2.00000 33 -19.4986 2.00000 34 -19.4923 2.00000 35 -19.4796 2.00000 36 -19.4761 2.00000 37 -19.2991 2.00000 38 -19.2647 2.00000 39 -19.2211 2.00000 40 -19.2185 2.00000 41 -19.1961 2.00000 42 -19.1849 2.00000 43 -19.1792 2.00000 44 -19.1753 2.00000 45 -19.1712 2.00000 46 -19.1665 2.00000 47 -19.1207 2.00000 48 -19.0962 2.00000 49 -19.0892 2.00000 50 -19.0600 2.00000 51 -19.0225 2.00000 52 -18.9676 2.00000 53 -18.9628 2.00000 54 -18.9519 2.00000 55 -18.9162 2.00000 56 -18.8939 2.00000 57 -18.8916 2.00000 58 -18.8873 2.00000 59 -18.8709 2.00000 60 -18.8541 2.00000 61 -18.8087 2.00000 62 -18.7891 2.00000 63 -13.4109 2.00000 64 -13.4092 2.00000 65 -12.9631 2.00000 66 -12.9621 2.00000 67 -12.8455 2.00000 68 -12.8426 2.00000 69 -12.7176 2.00000 70 -12.7134 2.00000 71 -11.6233 2.00000 72 -11.6232 2.00000 73 -11.6074 2.00000 74 -11.6057 2.00000 75 -11.5771 2.00000 76 -11.5770 2.00000 77 -11.2854 2.00000 78 -11.2848 2.00000 79 -11.2583 2.00000 80 -11.2539 2.00000 81 -11.2424 2.00000 82 -11.2410 2.00000 83 -11.1751 2.00000 84 -11.1674 2.00000 85 -11.1334 2.00000 86 -11.1271 2.00000 87 -11.1031 2.00000 88 -11.0994 2.00000 89 -11.0793 2.00000 90 -11.0752 2.00000 91 -11.0749 2.00000 92 -11.0727 2.00000 93 -11.0587 2.00000 94 -11.0581 2.00000 95 -9.4730 2.00000 96 -9.2945 2.00000 97 -9.2767 2.00000 98 -9.1666 2.00000 99 -9.0873 2.00000 100 -8.8930 2.00000 101 -8.8801 2.00000 102 -8.7143 2.00000 103 -8.0448 2.00000 104 -7.9382 2.00000 105 -7.7318 2.00000 106 -7.6931 2.00000 107 -7.6913 2.00000 108 -7.6547 2.00000 109 -7.5948 2.00000 110 -7.5728 2.00000 111 -7.5050 2.00000 112 -7.4684 2.00000 113 -7.4608 2.00000 114 -7.4158 2.00000 115 -7.4119 2.00000 116 -7.4065 2.00000 117 -7.3601 2.00000 118 -7.3522 2.00000 119 -7.3088 2.00000 120 -7.3058 2.00000 121 -7.2962 2.00000 122 -7.2286 2.00000 123 -7.2162 2.00000 124 -7.0750 2.00000 125 -7.0160 2.00000 126 -7.0116 2.00000 127 -6.9614 2.00000 128 -6.8982 2.00000 129 -6.8055 2.00000 130 -6.7716 2.00000 131 -6.6461 2.00000 132 -6.6264 2.00000 133 -6.6243 2.00000 134 -6.6162 2.00000 135 -6.5829 2.00000 136 -6.5072 2.00000 137 -6.4291 2.00000 138 -6.4182 2.00000 139 -6.3703 2.00000 140 -6.2675 2.00000 141 -6.2661 2.00000 142 -6.2275 2.00000 143 -6.1175 2.00000 144 -6.1053 2.00000 145 -5.9944 2.00000 146 -5.9861 2.00000 147 -5.7829 2.00000 148 -5.7370 2.00000 149 -5.3145 2.00000 150 -5.2693 2.00000 151 -5.1247 2.00000 152 -5.0938 2.00000 153 -5.0482 2.00000 154 -5.0110 2.00000 155 -4.9094 2.00000 156 -4.8153 2.00000 157 -4.8049 2.00000 158 -4.6558 2.00000 159 -4.5989 2.00000 160 -4.5313 2.00000 161 -4.4899 2.00000 162 -4.4348 2.00000 163 -4.3515 2.00000 164 -4.3497 2.00000 165 -4.3396 2.00000 166 -4.3047 2.00000 167 -4.1365 2.00000 168 -4.1348 2.00000 169 -3.7825 2.00000 170 -3.7429 2.00000 171 -3.7209 2.00000 172 -3.6401 2.00000 173 -3.6083 2.00000 174 -3.5898 2.00000 175 -3.5518 2.00000 176 -3.5175 2.00000 177 -3.5082 2.00000 178 -3.4996 2.00000 179 -3.4382 2.00000 180 -3.3978 2.00000 181 -3.3460 2.00000 182 -3.3395 2.00000 183 -3.3044 2.00000 184 -3.2743 2.00000 185 -3.2267 2.00000 186 -3.2129 2.00000 187 -3.1844 2.00000 188 -3.1789 2.00000 189 -3.1555 2.00000 190 -3.1324 2.00000 191 -3.0480 2.00000 192 -3.0193 2.00000 193 -2.9723 2.00000 194 -2.9707 2.00000 195 -2.9250 2.00000 196 -2.8687 2.00000 197 -2.8545 2.00000 198 -2.8496 2.00000 199 -2.8309 2.00000 200 -2.7973 2.00000 201 -2.7774 2.00000 202 -2.7026 2.00000 203 -2.6246 2.00000 204 -2.6212 2.00000 205 -2.5998 2.00000 206 -2.5883 2.00000 207 -2.5555 2.00000 208 -2.5322 2.00000 209 -2.4191 2.00000 210 -2.3962 2.00000 211 -2.3129 2.00000 212 -2.2697 2.00000 213 -2.2640 2.00000 214 -2.2335 2.00000 215 -2.1788 2.00000 216 -2.1741 2.00000 217 -2.1666 2.00000 218 -2.1068 2.00000 219 -1.9893 2.00000 220 -1.9834 2.00000 221 -1.9804 2.00000 222 -1.9021 2.00000 223 -1.8848 2.00000 224 -1.8061 2.00000 225 -1.7621 2.00000 226 -1.7597 2.00000 227 -1.7346 2.00000 228 -1.6942 2.00000 229 -1.6278 2.00000 230 -1.5977 2.00000 231 -1.5816 2.00000 232 -1.5305 2.00000 233 -1.4819 2.00000 234 -1.4806 2.00000 235 -1.4756 2.00000 236 -1.4005 2.00000 237 -1.3135 2.00000 238 -1.3032 2.00000 239 -1.2614 2.00000 240 -1.2262 2.00000 241 -1.2153 2.00000 242 -1.2135 2.00000 243 -1.2099 2.00000 244 -1.1960 2.00000 245 -1.1779 2.00000 246 -1.1266 2.00000 247 -1.1236 2.00000 248 -1.1158 2.00000 249 -1.1050 2.00000 250 -1.0770 2.00000 251 -1.0490 2.00000 252 -1.0309 2.00000 253 -1.0097 2.00000 254 -0.9862 2.00000 255 -0.9656 2.00000 256 -0.9581 2.00000 257 -0.9441 2.00000 258 -0.9153 2.00000 259 -0.9073 2.00000 260 -0.8777 2.00000 261 -0.8774 2.00000 262 -0.8467 2.00000 263 -0.8447 2.00000 264 -0.8359 2.00000 265 -0.8308 2.00000 266 -0.8198 2.00000 267 -0.7746 2.00000 268 -0.7662 2.00000 269 -0.7513 2.00000 270 -0.7352 2.00000 271 -0.7242 2.00000 272 -0.7032 2.00000 273 -0.6589 2.00000 274 -0.6586 2.00000 275 -0.6105 2.00000 276 -0.5950 2.00000 277 -0.5753 2.00000 278 -0.5506 2.00000 279 -0.3624 2.00000 280 -0.3507 2.00000 281 4.6564 0.00000 282 5.8151 0.00000 283 5.9900 0.00000 284 6.3916 0.00000 285 6.4121 0.00000 286 6.5766 0.00000 287 6.6661 0.00000 288 6.6911 0.00000 289 6.8169 0.00000 290 6.8965 0.00000 291 7.0257 0.00000 292 7.0963 0.00000 293 7.1039 0.00000 294 7.1898 0.00000 295 7.2598 0.00000 296 7.2837 0.00000 297 7.3040 0.00000 298 7.4222 0.00000 299 7.4806 0.00000 300 7.6270 0.00000 301 7.6675 0.00000 302 7.6861 0.00000 303 7.7067 0.00000 304 7.7290 0.00000 305 7.7965 0.00000 306 7.8339 0.00000 307 7.8404 0.00000 308 7.8656 0.00000 309 7.9185 0.00000 310 7.9528 0.00000 311 7.9842 0.00000 312 7.9873 0.00000 313 8.0911 0.00000 314 8.0934 0.00000 315 8.1334 0.00000 316 8.1377 0.00000 317 8.1862 0.00000 318 8.1990 0.00000 319 8.2187 0.00000 320 8.2327 0.00000 321 8.2398 0.00000 322 8.2913 0.00000 323 8.3143 0.00000 324 8.3454 0.00000 325 8.4575 0.00000 326 8.4598 0.00000 327 8.5245 0.00000 328 8.5510 0.00000 329 8.5789 0.00000 330 8.6148 0.00000 331 8.6278 0.00000 332 8.6509 0.00000 333 8.6996 0.00000 334 8.7021 0.00000 335 8.7098 0.00000 336 8.7562 0.00000 337 8.7723 0.00000 338 8.8162 0.00000 339 8.8483 0.00000 340 8.8519 0.00000 341 8.8521 0.00000 342 8.8867 0.00000 343 8.9158 0.00000 344 8.9891 0.00000 345 9.0136 0.00000 346 9.0485 0.00000 347 9.0488 0.00000 348 9.0608 0.00000 349 9.0954 0.00000 350 9.1751 0.00000 351 9.2050 0.00000 352 9.2475 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1077 2.00000 2 -28.1077 2.00000 3 -27.7504 2.00000 4 -27.7503 2.00000 5 -27.5842 2.00000 6 -27.5842 2.00000 7 -27.5764 2.00000 8 -27.5764 2.00000 9 -23.4785 2.00000 10 -23.4700 2.00000 11 -23.4200 2.00000 12 -23.4146 2.00000 13 -23.1535 2.00000 14 -23.1452 2.00000 15 -23.0813 2.00000 16 -23.0769 2.00000 17 -20.0424 2.00000 18 -20.0098 2.00000 19 -19.8347 2.00000 20 -19.7889 2.00000 21 -19.7392 2.00000 22 -19.7315 2.00000 23 -19.7281 2.00000 24 -19.7031 2.00000 25 -19.6961 2.00000 26 -19.6873 2.00000 27 -19.6306 2.00000 28 -19.6287 2.00000 29 -19.5555 2.00000 30 -19.5451 2.00000 31 -19.5386 2.00000 32 -19.5271 2.00000 33 -19.5027 2.00000 34 -19.4861 2.00000 35 -19.4809 2.00000 36 -19.4763 2.00000 37 -19.2959 2.00000 38 -19.2674 2.00000 39 -19.2253 2.00000 40 -19.2148 2.00000 41 -19.1994 2.00000 42 -19.1874 2.00000 43 -19.1825 2.00000 44 -19.1722 2.00000 45 -19.1700 2.00000 46 -19.1661 2.00000 47 -19.1142 2.00000 48 -19.0939 2.00000 49 -19.0877 2.00000 50 -19.0663 2.00000 51 -19.0217 2.00000 52 -18.9687 2.00000 53 -18.9632 2.00000 54 -18.9516 2.00000 55 -18.9166 2.00000 56 -18.8932 2.00000 57 -18.8904 2.00000 58 -18.8886 2.00000 59 -18.8699 2.00000 60 -18.8544 2.00000 61 -18.8089 2.00000 62 -18.7893 2.00000 63 -13.4101 2.00000 64 -13.4100 2.00000 65 -12.9630 2.00000 66 -12.9622 2.00000 67 -12.8443 2.00000 68 -12.8439 2.00000 69 -12.7156 2.00000 70 -12.7152 2.00000 71 -11.6235 2.00000 72 -11.6232 2.00000 73 -11.6069 2.00000 74 -11.6062 2.00000 75 -11.5771 2.00000 76 -11.5770 2.00000 77 -11.2851 2.00000 78 -11.2850 2.00000 79 -11.2571 2.00000 80 -11.2561 2.00000 81 -11.2419 2.00000 82 -11.2412 2.00000 83 -11.1714 2.00000 84 -11.1712 2.00000 85 -11.1302 2.00000 86 -11.1301 2.00000 87 -11.1012 2.00000 88 -11.1012 2.00000 89 -11.0780 2.00000 90 -11.0777 2.00000 91 -11.0734 2.00000 92 -11.0732 2.00000 93 -11.0585 2.00000 94 -11.0585 2.00000 95 -9.4527 2.00000 96 -9.3539 2.00000 97 -9.2555 2.00000 98 -9.1375 2.00000 99 -9.0664 2.00000 100 -8.9626 2.00000 101 -8.8344 2.00000 102 -8.7252 2.00000 103 -8.0413 2.00000 104 -7.9389 2.00000 105 -7.7670 2.00000 106 -7.6888 2.00000 107 -7.6618 2.00000 108 -7.6486 2.00000 109 -7.5877 2.00000 110 -7.5864 2.00000 111 -7.4744 2.00000 112 -7.4718 2.00000 113 -7.4489 2.00000 114 -7.4331 2.00000 115 -7.4069 2.00000 116 -7.3987 2.00000 117 -7.3821 2.00000 118 -7.3477 2.00000 119 -7.3158 2.00000 120 -7.3088 2.00000 121 -7.2660 2.00000 122 -7.2378 2.00000 123 -7.1884 2.00000 124 -7.0929 2.00000 125 -7.0864 2.00000 126 -7.0097 2.00000 127 -6.9628 2.00000 128 -6.9302 2.00000 129 -6.7456 2.00000 130 -6.7303 2.00000 131 -6.7070 2.00000 132 -6.6334 2.00000 133 -6.6192 2.00000 134 -6.5868 2.00000 135 -6.5516 2.00000 136 -6.5086 2.00000 137 -6.4610 2.00000 138 -6.4326 2.00000 139 -6.3527 2.00000 140 -6.2864 2.00000 141 -6.2534 2.00000 142 -6.2303 2.00000 143 -6.1114 2.00000 144 -6.1080 2.00000 145 -6.0018 2.00000 146 -5.9764 2.00000 147 -5.7727 2.00000 148 -5.7473 2.00000 149 -5.2982 2.00000 150 -5.2795 2.00000 151 -5.1439 2.00000 152 -5.0797 2.00000 153 -5.0633 2.00000 154 -5.0143 2.00000 155 -4.8634 2.00000 156 -4.8520 2.00000 157 -4.7425 2.00000 158 -4.7135 2.00000 159 -4.5934 2.00000 160 -4.5491 2.00000 161 -4.4412 2.00000 162 -4.4291 2.00000 163 -4.3749 2.00000 164 -4.3620 2.00000 165 -4.3250 2.00000 166 -4.3215 2.00000 167 -4.1468 2.00000 168 -4.1294 2.00000 169 -3.7975 2.00000 170 -3.7564 2.00000 171 -3.6944 2.00000 172 -3.6286 2.00000 173 -3.6015 2.00000 174 -3.5871 2.00000 175 -3.5744 2.00000 176 -3.5581 2.00000 177 -3.4871 2.00000 178 -3.4859 2.00000 179 -3.4400 2.00000 180 -3.4256 2.00000 181 -3.3428 2.00000 182 -3.3409 2.00000 183 -3.2777 2.00000 184 -3.2702 2.00000 185 -3.2169 2.00000 186 -3.2068 2.00000 187 -3.1982 2.00000 188 -3.1711 2.00000 189 -3.1466 2.00000 190 -3.1411 2.00000 191 -3.0600 2.00000 192 -2.9854 2.00000 193 -2.9765 2.00000 194 -2.9391 2.00000 195 -2.9340 2.00000 196 -2.9178 2.00000 197 -2.8891 2.00000 198 -2.8632 2.00000 199 -2.8220 2.00000 200 -2.7765 2.00000 201 -2.7323 2.00000 202 -2.7146 2.00000 203 -2.6196 2.00000 204 -2.6100 2.00000 205 -2.5980 2.00000 206 -2.5938 2.00000 207 -2.5508 2.00000 208 -2.5376 2.00000 209 -2.4243 2.00000 210 -2.3929 2.00000 211 -2.3033 2.00000 212 -2.2957 2.00000 213 -2.2346 2.00000 214 -2.2208 2.00000 215 -2.1835 2.00000 216 -2.1765 2.00000 217 -2.1704 2.00000 218 -2.0892 2.00000 219 -2.0793 2.00000 220 -2.0118 2.00000 221 -1.8989 2.00000 222 -1.8862 2.00000 223 -1.8752 2.00000 224 -1.8305 2.00000 225 -1.7711 2.00000 226 -1.7658 2.00000 227 -1.7229 2.00000 228 -1.7114 2.00000 229 -1.6160 2.00000 230 -1.5934 2.00000 231 -1.5869 2.00000 232 -1.5124 2.00000 233 -1.5076 2.00000 234 -1.4770 2.00000 235 -1.4321 2.00000 236 -1.4257 2.00000 237 -1.3183 2.00000 238 -1.2669 2.00000 239 -1.2572 2.00000 240 -1.2514 2.00000 241 -1.2368 2.00000 242 -1.2135 2.00000 243 -1.1971 2.00000 244 -1.1922 2.00000 245 -1.1657 2.00000 246 -1.1510 2.00000 247 -1.1230 2.00000 248 -1.1137 2.00000 249 -1.1092 2.00000 250 -1.0921 2.00000 251 -1.0369 2.00000 252 -1.0274 2.00000 253 -1.0045 2.00000 254 -0.9956 2.00000 255 -0.9798 2.00000 256 -0.9738 2.00000 257 -0.9393 2.00000 258 -0.9121 2.00000 259 -0.9012 2.00000 260 -0.8859 2.00000 261 -0.8690 2.00000 262 -0.8404 2.00000 263 -0.8291 2.00000 264 -0.8251 2.00000 265 -0.8120 2.00000 266 -0.7974 2.00000 267 -0.7864 2.00000 268 -0.7801 2.00000 269 -0.7752 2.00000 270 -0.7473 2.00000 271 -0.7148 2.00000 272 -0.7133 2.00000 273 -0.6835 2.00000 274 -0.6588 2.00000 275 -0.6186 2.00000 276 -0.5722 2.00000 277 -0.5696 2.00000 278 -0.5369 2.00000 279 -0.3695 2.00000 280 -0.3610 2.00000 281 5.0136 0.00000 282 5.1845 0.00000 283 6.1067 0.00000 284 6.2251 0.00000 285 6.5600 0.00000 286 6.5947 0.00000 287 6.6446 0.00000 288 6.6875 0.00000 289 6.8705 0.00000 290 6.9244 0.00000 291 7.1233 0.00000 292 7.1297 0.00000 293 7.2344 0.00000 294 7.2364 0.00000 295 7.2899 0.00000 296 7.3115 0.00000 297 7.3684 0.00000 298 7.4842 0.00000 299 7.4997 0.00000 300 7.5365 0.00000 301 7.6582 0.00000 302 7.6690 0.00000 303 7.6860 0.00000 304 7.7381 0.00000 305 7.7624 0.00000 306 7.7724 0.00000 307 7.8561 0.00000 308 7.8769 0.00000 309 7.8834 0.00000 310 7.8962 0.00000 311 7.9274 0.00000 312 8.0102 0.00000 313 8.0368 0.00000 314 8.0831 0.00000 315 8.0923 0.00000 316 8.1296 0.00000 317 8.1627 0.00000 318 8.1650 0.00000 319 8.2293 0.00000 320 8.2556 0.00000 321 8.2690 0.00000 322 8.3061 0.00000 323 8.3714 0.00000 324 8.3981 0.00000 325 8.4236 0.00000 326 8.4586 0.00000 327 8.4893 0.00000 328 8.4953 0.00000 329 8.5211 0.00000 330 8.5564 0.00000 331 8.5996 0.00000 332 8.6362 0.00000 333 8.6419 0.00000 334 8.6730 0.00000 335 8.7099 0.00000 336 8.7248 0.00000 337 8.7528 0.00000 338 8.7960 0.00000 339 8.8659 0.00000 340 8.8674 0.00000 341 8.9299 0.00000 342 8.9493 0.00000 343 8.9647 0.00000 344 8.9901 0.00000 345 9.0150 0.00000 346 9.0199 0.00000 347 9.0775 0.00000 348 9.1565 0.00000 349 9.1641 0.00000 350 9.1702 0.00000 351 9.1705 0.00000 352 9.2178 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1077 2.00000 2 -28.1077 2.00000 3 -27.7504 2.00000 4 -27.7503 2.00000 5 -27.5843 2.00000 6 -27.5842 2.00000 7 -27.5765 2.00000 8 -27.5764 2.00000 9 -23.4776 2.00000 10 -23.4708 2.00000 11 -23.4210 2.00000 12 -23.4137 2.00000 13 -23.1540 2.00000 14 -23.1446 2.00000 15 -23.0808 2.00000 16 -23.0775 2.00000 17 -20.0426 2.00000 18 -20.0099 2.00000 19 -19.8341 2.00000 20 -19.7868 2.00000 21 -19.7315 2.00000 22 -19.7315 2.00000 23 -19.7295 2.00000 24 -19.7123 2.00000 25 -19.7081 2.00000 26 -19.6734 2.00000 27 -19.6348 2.00000 28 -19.6289 2.00000 29 -19.5557 2.00000 30 -19.5430 2.00000 31 -19.5335 2.00000 32 -19.5312 2.00000 33 -19.5060 2.00000 34 -19.4833 2.00000 35 -19.4796 2.00000 36 -19.4780 2.00000 37 -19.2917 2.00000 38 -19.2698 2.00000 39 -19.2307 2.00000 40 -19.2109 2.00000 41 -19.2046 2.00000 42 -19.1896 2.00000 43 -19.1802 2.00000 44 -19.1740 2.00000 45 -19.1713 2.00000 46 -19.1622 2.00000 47 -19.1029 2.00000 48 -19.0966 2.00000 49 -19.0835 2.00000 50 -19.0754 2.00000 51 -19.0227 2.00000 52 -18.9687 2.00000 53 -18.9629 2.00000 54 -18.9520 2.00000 55 -18.9169 2.00000 56 -18.8924 2.00000 57 -18.8900 2.00000 58 -18.8894 2.00000 59 -18.8692 2.00000 60 -18.8548 2.00000 61 -18.8092 2.00000 62 -18.7893 2.00000 63 -13.4108 2.00000 64 -13.4093 2.00000 65 -12.9639 2.00000 66 -12.9613 2.00000 67 -12.8451 2.00000 68 -12.8429 2.00000 69 -12.7179 2.00000 70 -12.7129 2.00000 71 -11.6238 2.00000 72 -11.6230 2.00000 73 -11.6067 2.00000 74 -11.6064 2.00000 75 -11.5772 2.00000 76 -11.5769 2.00000 77 -11.2853 2.00000 78 -11.2848 2.00000 79 -11.2575 2.00000 80 -11.2552 2.00000 81 -11.2421 2.00000 82 -11.2418 2.00000 83 -11.1756 2.00000 84 -11.1666 2.00000 85 -11.1328 2.00000 86 -11.1286 2.00000 87 -11.1035 2.00000 88 -11.0990 2.00000 89 -11.0797 2.00000 90 -11.0748 2.00000 91 -11.0744 2.00000 92 -11.0733 2.00000 93 -11.0586 2.00000 94 -11.0584 2.00000 95 -9.4756 2.00000 96 -9.2845 2.00000 97 -9.2628 2.00000 98 -9.1397 2.00000 99 -9.1088 2.00000 100 -8.9308 2.00000 101 -8.9162 2.00000 102 -8.6625 2.00000 103 -8.0413 2.00000 104 -7.9436 2.00000 105 -7.7489 2.00000 106 -7.7113 2.00000 107 -7.6814 2.00000 108 -7.6405 2.00000 109 -7.6228 2.00000 110 -7.5372 2.00000 111 -7.4823 2.00000 112 -7.4591 2.00000 113 -7.4545 2.00000 114 -7.4311 2.00000 115 -7.4198 2.00000 116 -7.3857 2.00000 117 -7.3800 2.00000 118 -7.3259 2.00000 119 -7.2971 2.00000 120 -7.2867 2.00000 121 -7.2817 2.00000 122 -7.2721 2.00000 123 -7.2312 2.00000 124 -7.1023 2.00000 125 -7.0495 2.00000 126 -6.9910 2.00000 127 -6.9723 2.00000 128 -6.8982 2.00000 129 -6.8152 2.00000 130 -6.7863 2.00000 131 -6.6275 2.00000 132 -6.6221 2.00000 133 -6.6123 2.00000 134 -6.5809 2.00000 135 -6.5551 2.00000 136 -6.5191 2.00000 137 -6.4645 2.00000 138 -6.4411 2.00000 139 -6.3614 2.00000 140 -6.2795 2.00000 141 -6.2511 2.00000 142 -6.2235 2.00000 143 -6.1197 2.00000 144 -6.1033 2.00000 145 -6.0117 2.00000 146 -5.9633 2.00000 147 -5.7632 2.00000 148 -5.7585 2.00000 149 -5.3218 2.00000 150 -5.2317 2.00000 151 -5.1678 2.00000 152 -5.0864 2.00000 153 -5.0483 2.00000 154 -5.0211 2.00000 155 -4.8954 2.00000 156 -4.8217 2.00000 157 -4.7522 2.00000 158 -4.6839 2.00000 159 -4.5898 2.00000 160 -4.5706 2.00000 161 -4.4871 2.00000 162 -4.3775 2.00000 163 -4.3702 2.00000 164 -4.3502 2.00000 165 -4.3382 2.00000 166 -4.3361 2.00000 167 -4.1522 2.00000 168 -4.1262 2.00000 169 -3.8150 2.00000 170 -3.7269 2.00000 171 -3.7221 2.00000 172 -3.6200 2.00000 173 -3.6112 2.00000 174 -3.5946 2.00000 175 -3.5587 2.00000 176 -3.5251 2.00000 177 -3.5192 2.00000 178 -3.4594 2.00000 179 -3.4444 2.00000 180 -3.4321 2.00000 181 -3.3814 2.00000 182 -3.3105 2.00000 183 -3.2925 2.00000 184 -3.2719 2.00000 185 -3.2178 2.00000 186 -3.2150 2.00000 187 -3.1781 2.00000 188 -3.1710 2.00000 189 -3.1545 2.00000 190 -3.1252 2.00000 191 -3.0505 2.00000 192 -3.0199 2.00000 193 -2.9743 2.00000 194 -2.9582 2.00000 195 -2.9034 2.00000 196 -2.9022 2.00000 197 -2.8875 2.00000 198 -2.8599 2.00000 199 -2.7951 2.00000 200 -2.7765 2.00000 201 -2.7478 2.00000 202 -2.6991 2.00000 203 -2.6168 2.00000 204 -2.6132 2.00000 205 -2.6058 2.00000 206 -2.5891 2.00000 207 -2.5860 2.00000 208 -2.5172 2.00000 209 -2.4331 2.00000 210 -2.3900 2.00000 211 -2.3338 2.00000 212 -2.2607 2.00000 213 -2.2298 2.00000 214 -2.2172 2.00000 215 -2.2131 2.00000 216 -2.1759 2.00000 217 -2.1697 2.00000 218 -2.0958 2.00000 219 -1.9899 2.00000 220 -1.9786 2.00000 221 -1.9720 2.00000 222 -1.9066 2.00000 223 -1.8956 2.00000 224 -1.8101 2.00000 225 -1.7789 2.00000 226 -1.7597 2.00000 227 -1.7525 2.00000 228 -1.7010 2.00000 229 -1.6166 2.00000 230 -1.6003 2.00000 231 -1.5756 2.00000 232 -1.5157 2.00000 233 -1.5020 2.00000 234 -1.4774 2.00000 235 -1.4292 2.00000 236 -1.4196 2.00000 237 -1.3144 2.00000 238 -1.2873 2.00000 239 -1.2598 2.00000 240 -1.2468 2.00000 241 -1.2467 2.00000 242 -1.2252 2.00000 243 -1.2017 2.00000 244 -1.1771 2.00000 245 -1.1713 2.00000 246 -1.1519 2.00000 247 -1.1313 2.00000 248 -1.1118 2.00000 249 -1.0752 2.00000 250 -1.0751 2.00000 251 -1.0511 2.00000 252 -1.0222 2.00000 253 -0.9991 2.00000 254 -0.9965 2.00000 255 -0.9896 2.00000 256 -0.9556 2.00000 257 -0.9317 2.00000 258 -0.9225 2.00000 259 -0.9120 2.00000 260 -0.8959 2.00000 261 -0.8669 2.00000 262 -0.8595 2.00000 263 -0.8401 2.00000 264 -0.8391 2.00000 265 -0.8179 2.00000 266 -0.7995 2.00000 267 -0.7822 2.00000 268 -0.7796 2.00000 269 -0.7484 2.00000 270 -0.7241 2.00000 271 -0.7172 2.00000 272 -0.7142 2.00000 273 -0.6762 2.00000 274 -0.6723 2.00000 275 -0.6295 2.00000 276 -0.5834 2.00000 277 -0.5648 2.00000 278 -0.5314 2.00000 279 -0.3648 2.00000 280 -0.3584 2.00000 281 5.2157 0.00000 282 5.3888 0.00000 283 5.4517 0.00000 284 6.0327 0.00000 285 6.5436 0.00000 286 6.6408 0.00000 287 6.8245 0.00000 288 6.8792 0.00000 289 6.9778 0.00000 290 7.0184 0.00000 291 7.0575 0.00000 292 7.1596 0.00000 293 7.2851 0.00000 294 7.2903 0.00000 295 7.3340 0.00000 296 7.3625 0.00000 297 7.3869 0.00000 298 7.4010 0.00000 299 7.4490 0.00000 300 7.5206 0.00000 301 7.5256 0.00000 302 7.6994 0.00000 303 7.7544 0.00000 304 7.7642 0.00000 305 7.7863 0.00000 306 7.8193 0.00000 307 7.8301 0.00000 308 7.8616 0.00000 309 7.8662 0.00000 310 7.9272 0.00000 311 7.9597 0.00000 312 8.0032 0.00000 313 8.0120 0.00000 314 8.0452 0.00000 315 8.0485 0.00000 316 8.1144 0.00000 317 8.1446 0.00000 318 8.1626 0.00000 319 8.1816 0.00000 320 8.2137 0.00000 321 8.2178 0.00000 322 8.3251 0.00000 323 8.3853 0.00000 324 8.3885 0.00000 325 8.4447 0.00000 326 8.4689 0.00000 327 8.4861 0.00000 328 8.5053 0.00000 329 8.5239 0.00000 330 8.5682 0.00000 331 8.6407 0.00000 332 8.6422 0.00000 333 8.6457 0.00000 334 8.7016 0.00000 335 8.7021 0.00000 336 8.7266 0.00000 337 8.7518 0.00000 338 8.7689 0.00000 339 8.8358 0.00000 340 8.8391 0.00000 341 8.8665 0.00000 342 8.8665 0.00000 343 8.9120 0.00000 344 8.9922 0.00000 345 8.9948 0.00000 346 9.0125 0.00000 347 9.0380 0.00000 348 9.1553 0.00000 349 9.1775 0.00000 350 9.1903 0.00000 351 9.2232 0.00000 352 9.2305 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1077 2.00000 2 -28.1077 2.00000 3 -27.7504 2.00000 4 -27.7503 2.00000 5 -27.5842 2.00000 6 -27.5842 2.00000 7 -27.5765 2.00000 8 -27.5764 2.00000 9 -23.4790 2.00000 10 -23.4688 2.00000 11 -23.4190 2.00000 12 -23.4153 2.00000 13 -23.1532 2.00000 14 -23.1460 2.00000 15 -23.0820 2.00000 16 -23.0764 2.00000 17 -20.0352 2.00000 18 -20.0200 2.00000 19 -19.8519 2.00000 20 -19.7666 2.00000 21 -19.7497 2.00000 22 -19.7271 2.00000 23 -19.7244 2.00000 24 -19.7108 2.00000 25 -19.6905 2.00000 26 -19.6774 2.00000 27 -19.6298 2.00000 28 -19.6271 2.00000 29 -19.5732 2.00000 30 -19.5429 2.00000 31 -19.5426 2.00000 32 -19.5094 2.00000 33 -19.5010 2.00000 34 -19.4908 2.00000 35 -19.4816 2.00000 36 -19.4758 2.00000 37 -19.2953 2.00000 38 -19.2628 2.00000 39 -19.2210 2.00000 40 -19.2195 2.00000 41 -19.1962 2.00000 42 -19.1842 2.00000 43 -19.1802 2.00000 44 -19.1721 2.00000 45 -19.1659 2.00000 46 -19.1659 2.00000 47 -19.1169 2.00000 48 -19.1061 2.00000 49 -19.0895 2.00000 50 -19.0651 2.00000 51 -19.0193 2.00000 52 -18.9690 2.00000 53 -18.9661 2.00000 54 -18.9536 2.00000 55 -18.9165 2.00000 56 -18.8939 2.00000 57 -18.8922 2.00000 58 -18.8899 2.00000 59 -18.8707 2.00000 60 -18.8528 2.00000 61 -18.8085 2.00000 62 -18.7892 2.00000 63 -13.4139 2.00000 64 -13.4132 2.00000 65 -12.9576 2.00000 66 -12.9558 2.00000 67 -12.8454 2.00000 68 -12.8418 2.00000 69 -12.7183 2.00000 70 -12.7121 2.00000 71 -11.6242 2.00000 72 -11.6235 2.00000 73 -11.6078 2.00000 74 -11.6060 2.00000 75 -11.5798 2.00000 76 -11.5792 2.00000 77 -11.2862 2.00000 78 -11.2856 2.00000 79 -11.2585 2.00000 80 -11.2539 2.00000 81 -11.2424 2.00000 82 -11.2408 2.00000 83 -11.1766 2.00000 84 -11.1683 2.00000 85 -11.1333 2.00000 86 -11.1270 2.00000 87 -11.1033 2.00000 88 -11.0992 2.00000 89 -11.0782 2.00000 90 -11.0752 2.00000 91 -11.0746 2.00000 92 -11.0739 2.00000 93 -11.0586 2.00000 94 -11.0573 2.00000 95 -9.4084 2.00000 96 -9.2275 2.00000 97 -9.2213 2.00000 98 -9.2097 2.00000 99 -9.0288 2.00000 100 -8.9905 2.00000 101 -8.9541 2.00000 102 -8.7838 2.00000 103 -8.0157 2.00000 104 -7.9816 2.00000 105 -7.8470 2.00000 106 -7.6830 2.00000 107 -7.6812 2.00000 108 -7.6610 2.00000 109 -7.5359 2.00000 110 -7.5313 2.00000 111 -7.5130 2.00000 112 -7.4799 2.00000 113 -7.4603 2.00000 114 -7.4495 2.00000 115 -7.4364 2.00000 116 -7.4177 2.00000 117 -7.3804 2.00000 118 -7.3338 2.00000 119 -7.3193 2.00000 120 -7.3006 2.00000 121 -7.2171 2.00000 122 -7.2014 2.00000 123 -7.1995 2.00000 124 -7.1328 2.00000 125 -7.0713 2.00000 126 -6.9555 2.00000 127 -6.9104 2.00000 128 -6.9008 2.00000 129 -6.7680 2.00000 130 -6.7458 2.00000 131 -6.6957 2.00000 132 -6.6559 2.00000 133 -6.5833 2.00000 134 -6.5759 2.00000 135 -6.5680 2.00000 136 -6.5076 2.00000 137 -6.3983 2.00000 138 -6.3656 2.00000 139 -6.3586 2.00000 140 -6.3138 2.00000 141 -6.3102 2.00000 142 -6.1849 2.00000 143 -6.1786 2.00000 144 -6.1522 2.00000 145 -5.9874 2.00000 146 -5.9809 2.00000 147 -5.7721 2.00000 148 -5.7318 2.00000 149 -5.3244 2.00000 150 -5.2442 2.00000 151 -5.0964 2.00000 152 -5.0871 2.00000 153 -5.0313 2.00000 154 -5.0165 2.00000 155 -4.9379 2.00000 156 -4.8291 2.00000 157 -4.7825 2.00000 158 -4.6616 2.00000 159 -4.5380 2.00000 160 -4.5032 2.00000 161 -4.4976 2.00000 162 -4.4567 2.00000 163 -4.4044 2.00000 164 -4.3679 2.00000 165 -4.3427 2.00000 166 -4.3177 2.00000 167 -4.2052 2.00000 168 -4.1878 2.00000 169 -3.7856 2.00000 170 -3.7722 2.00000 171 -3.7414 2.00000 172 -3.6302 2.00000 173 -3.6186 2.00000 174 -3.5773 2.00000 175 -3.4984 2.00000 176 -3.4733 2.00000 177 -3.4245 2.00000 178 -3.4209 2.00000 179 -3.3929 2.00000 180 -3.3691 2.00000 181 -3.3479 2.00000 182 -3.2930 2.00000 183 -3.2697 2.00000 184 -3.2191 2.00000 185 -3.2096 2.00000 186 -3.1851 2.00000 187 -3.1836 2.00000 188 -3.1682 2.00000 189 -3.1331 2.00000 190 -3.0994 2.00000 191 -3.0954 2.00000 192 -3.0861 2.00000 193 -2.9855 2.00000 194 -2.9820 2.00000 195 -2.9778 2.00000 196 -2.9066 2.00000 197 -2.8960 2.00000 198 -2.8758 2.00000 199 -2.8607 2.00000 200 -2.8202 2.00000 201 -2.7569 2.00000 202 -2.6862 2.00000 203 -2.6644 2.00000 204 -2.6548 2.00000 205 -2.6441 2.00000 206 -2.6381 2.00000 207 -2.5915 2.00000 208 -2.5687 2.00000 209 -2.4092 2.00000 210 -2.3889 2.00000 211 -2.3172 2.00000 212 -2.2534 2.00000 213 -2.2506 2.00000 214 -2.2452 2.00000 215 -2.2077 2.00000 216 -2.1886 2.00000 217 -2.1445 2.00000 218 -2.0092 2.00000 219 -1.9692 2.00000 220 -1.9648 2.00000 221 -1.8892 2.00000 222 -1.8859 2.00000 223 -1.8822 2.00000 224 -1.8366 2.00000 225 -1.7550 2.00000 226 -1.7420 2.00000 227 -1.7397 2.00000 228 -1.7280 2.00000 229 -1.5744 2.00000 230 -1.5723 2.00000 231 -1.5561 2.00000 232 -1.5411 2.00000 233 -1.5252 2.00000 234 -1.5208 2.00000 235 -1.4643 2.00000 236 -1.4346 2.00000 237 -1.3158 2.00000 238 -1.2947 2.00000 239 -1.2733 2.00000 240 -1.2274 2.00000 241 -1.2068 2.00000 242 -1.2067 2.00000 243 -1.2022 2.00000 244 -1.1744 2.00000 245 -1.1722 2.00000 246 -1.1379 2.00000 247 -1.1317 2.00000 248 -1.1043 2.00000 249 -1.0813 2.00000 250 -1.0616 2.00000 251 -1.0494 2.00000 252 -1.0477 2.00000 253 -0.9913 2.00000 254 -0.9911 2.00000 255 -0.9809 2.00000 256 -0.9545 2.00000 257 -0.9520 2.00000 258 -0.9296 2.00000 259 -0.9264 2.00000 260 -0.9110 2.00000 261 -0.8830 2.00000 262 -0.8641 2.00000 263 -0.8635 2.00000 264 -0.8305 2.00000 265 -0.8251 2.00000 266 -0.8160 2.00000 267 -0.7979 2.00000 268 -0.7893 2.00000 269 -0.7698 2.00000 270 -0.7645 2.00000 271 -0.7442 2.00000 272 -0.6976 2.00000 273 -0.6684 2.00000 274 -0.6569 2.00000 275 -0.6205 2.00000 276 -0.5863 2.00000 277 -0.5796 2.00000 278 -0.5474 2.00000 279 -0.3676 2.00000 280 -0.3406 2.00000 281 5.2474 0.00000 282 5.4412 0.00000 283 6.2211 0.00000 284 6.2278 0.00000 285 6.2965 0.00000 286 6.4743 0.00000 287 6.7685 0.00000 288 6.7783 0.00000 289 6.8011 0.00000 290 6.8537 0.00000 291 6.9597 0.00000 292 7.0131 0.00000 293 7.0471 0.00000 294 7.1321 0.00000 295 7.2309 0.00000 296 7.2637 0.00000 297 7.3317 0.00000 298 7.3424 0.00000 299 7.3650 0.00000 300 7.5495 0.00000 301 7.5967 0.00000 302 7.6476 0.00000 303 7.6747 0.00000 304 7.7358 0.00000 305 7.7495 0.00000 306 7.7931 0.00000 307 7.8228 0.00000 308 7.8434 0.00000 309 7.9669 0.00000 310 7.9834 0.00000 311 7.9861 0.00000 312 8.0428 0.00000 313 8.0485 0.00000 314 8.0680 0.00000 315 8.1043 0.00000 316 8.1318 0.00000 317 8.1909 0.00000 318 8.2309 0.00000 319 8.2341 0.00000 320 8.2839 0.00000 321 8.2924 0.00000 322 8.3198 0.00000 323 8.4318 0.00000 324 8.4470 0.00000 325 8.4480 0.00000 326 8.4721 0.00000 327 8.5287 0.00000 328 8.5754 0.00000 329 8.6053 0.00000 330 8.6424 0.00000 331 8.6688 0.00000 332 8.7102 0.00000 333 8.7434 0.00000 334 8.7746 0.00000 335 8.8128 0.00000 336 8.8197 0.00000 337 8.8315 0.00000 338 8.8485 0.00000 339 8.8580 0.00000 340 8.8671 0.00000 341 8.8964 0.00000 342 8.9038 0.00000 343 8.9256 0.00000 344 8.9365 0.00000 345 9.0045 0.00000 346 9.0545 0.00000 347 9.0610 0.00000 348 9.0807 0.00000 349 9.0962 0.00000 350 9.1188 0.00000 351 9.1634 0.00000 352 9.2131 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1077 2.00000 2 -28.1077 2.00000 3 -27.7504 2.00000 4 -27.7503 2.00000 5 -27.5842 2.00000 6 -27.5842 2.00000 7 -27.5764 2.00000 8 -27.5764 2.00000 9 -23.4782 2.00000 10 -23.4697 2.00000 11 -23.4200 2.00000 12 -23.4144 2.00000 13 -23.1538 2.00000 14 -23.1455 2.00000 15 -23.0815 2.00000 16 -23.0770 2.00000 17 -20.0352 2.00000 18 -20.0202 2.00000 19 -19.8523 2.00000 20 -19.7679 2.00000 21 -19.7402 2.00000 22 -19.7354 2.00000 23 -19.7234 2.00000 24 -19.7000 2.00000 25 -19.6973 2.00000 26 -19.6830 2.00000 27 -19.6321 2.00000 28 -19.6288 2.00000 29 -19.5696 2.00000 30 -19.5433 2.00000 31 -19.5404 2.00000 32 -19.5145 2.00000 33 -19.5033 2.00000 34 -19.4865 2.00000 35 -19.4809 2.00000 36 -19.4755 2.00000 37 -19.2914 2.00000 38 -19.2668 2.00000 39 -19.2256 2.00000 40 -19.2147 2.00000 41 -19.1985 2.00000 42 -19.1864 2.00000 43 -19.1819 2.00000 44 -19.1695 2.00000 45 -19.1674 2.00000 46 -19.1661 2.00000 47 -19.1114 2.00000 48 -19.0942 2.00000 49 -19.0937 2.00000 50 -19.0733 2.00000 51 -19.0209 2.00000 52 -18.9681 2.00000 53 -18.9658 2.00000 54 -18.9542 2.00000 55 -18.9169 2.00000 56 -18.8933 2.00000 57 -18.8923 2.00000 58 -18.8902 2.00000 59 -18.8697 2.00000 60 -18.8536 2.00000 61 -18.8087 2.00000 62 -18.7894 2.00000 63 -13.4136 2.00000 64 -13.4134 2.00000 65 -12.9571 2.00000 66 -12.9563 2.00000 67 -12.8438 2.00000 68 -12.8435 2.00000 69 -12.7151 2.00000 70 -12.7150 2.00000 71 -11.6241 2.00000 72 -11.6238 2.00000 73 -11.6072 2.00000 74 -11.6065 2.00000 75 -11.5796 2.00000 76 -11.5794 2.00000 77 -11.2860 2.00000 78 -11.2859 2.00000 79 -11.2571 2.00000 80 -11.2561 2.00000 81 -11.2419 2.00000 82 -11.2411 2.00000 83 -11.1726 2.00000 84 -11.1724 2.00000 85 -11.1302 2.00000 86 -11.1301 2.00000 87 -11.1012 2.00000 88 -11.1011 2.00000 89 -11.0772 2.00000 90 -11.0769 2.00000 91 -11.0740 2.00000 92 -11.0740 2.00000 93 -11.0580 2.00000 94 -11.0579 2.00000 95 -9.4106 2.00000 96 -9.2214 2.00000 97 -9.2162 2.00000 98 -9.2056 2.00000 99 -9.0305 2.00000 100 -9.0042 2.00000 101 -8.9590 2.00000 102 -8.7762 2.00000 103 -8.0160 2.00000 104 -7.9807 2.00000 105 -7.8501 2.00000 106 -7.6931 2.00000 107 -7.6796 2.00000 108 -7.6294 2.00000 109 -7.5787 2.00000 110 -7.5376 2.00000 111 -7.5243 2.00000 112 -7.4740 2.00000 113 -7.4633 2.00000 114 -7.4366 2.00000 115 -7.4186 2.00000 116 -7.3975 2.00000 117 -7.3801 2.00000 118 -7.3313 2.00000 119 -7.3185 2.00000 120 -7.2878 2.00000 121 -7.2159 2.00000 122 -7.2121 2.00000 123 -7.2031 2.00000 124 -7.1533 2.00000 125 -7.0765 2.00000 126 -6.9474 2.00000 127 -6.9035 2.00000 128 -6.8967 2.00000 129 -6.7666 2.00000 130 -6.7513 2.00000 131 -6.7186 2.00000 132 -6.6638 2.00000 133 -6.5718 2.00000 134 -6.5711 2.00000 135 -6.5613 2.00000 136 -6.5298 2.00000 137 -6.3799 2.00000 138 -6.3712 2.00000 139 -6.3304 2.00000 140 -6.3280 2.00000 141 -6.3086 2.00000 142 -6.1799 2.00000 143 -6.1757 2.00000 144 -6.1687 2.00000 145 -5.9921 2.00000 146 -5.9739 2.00000 147 -5.7617 2.00000 148 -5.7430 2.00000 149 -5.2961 2.00000 150 -5.2583 2.00000 151 -5.1076 2.00000 152 -5.0901 2.00000 153 -5.0400 2.00000 154 -5.0226 2.00000 155 -4.8880 2.00000 156 -4.8835 2.00000 157 -4.7288 2.00000 158 -4.7072 2.00000 159 -4.5344 2.00000 160 -4.5173 2.00000 161 -4.4595 2.00000 162 -4.4456 2.00000 163 -4.4066 2.00000 164 -4.3932 2.00000 165 -4.3454 2.00000 166 -4.3252 2.00000 167 -4.2140 2.00000 168 -4.1843 2.00000 169 -3.7921 2.00000 170 -3.7728 2.00000 171 -3.7244 2.00000 172 -3.6316 2.00000 173 -3.6033 2.00000 174 -3.5894 2.00000 175 -3.5066 2.00000 176 -3.4695 2.00000 177 -3.4269 2.00000 178 -3.4227 2.00000 179 -3.3823 2.00000 180 -3.3821 2.00000 181 -3.3545 2.00000 182 -3.2839 2.00000 183 -3.2622 2.00000 184 -3.2337 2.00000 185 -3.2070 2.00000 186 -3.1823 2.00000 187 -3.1715 2.00000 188 -3.1683 2.00000 189 -3.1371 2.00000 190 -3.1018 2.00000 191 -3.0971 2.00000 192 -3.0746 2.00000 193 -2.9960 2.00000 194 -2.9637 2.00000 195 -2.9567 2.00000 196 -2.9039 2.00000 197 -2.8902 2.00000 198 -2.8596 2.00000 199 -2.8412 2.00000 200 -2.8237 2.00000 201 -2.7679 2.00000 202 -2.7578 2.00000 203 -2.6648 2.00000 204 -2.6592 2.00000 205 -2.6376 2.00000 206 -2.6161 2.00000 207 -2.5958 2.00000 208 -2.5811 2.00000 209 -2.4004 2.00000 210 -2.3774 2.00000 211 -2.3134 2.00000 212 -2.2713 2.00000 213 -2.2570 2.00000 214 -2.2245 2.00000 215 -2.2015 2.00000 216 -2.1904 2.00000 217 -2.1446 2.00000 218 -2.0256 2.00000 219 -1.9760 2.00000 220 -1.9571 2.00000 221 -1.9054 2.00000 222 -1.9015 2.00000 223 -1.8560 2.00000 224 -1.8344 2.00000 225 -1.7632 2.00000 226 -1.7524 2.00000 227 -1.7416 2.00000 228 -1.7386 2.00000 229 -1.5681 2.00000 230 -1.5646 2.00000 231 -1.5579 2.00000 232 -1.5425 2.00000 233 -1.5360 2.00000 234 -1.5067 2.00000 235 -1.4445 2.00000 236 -1.4228 2.00000 237 -1.3154 2.00000 238 -1.3048 2.00000 239 -1.2465 2.00000 240 -1.2452 2.00000 241 -1.2342 2.00000 242 -1.2137 2.00000 243 -1.1875 2.00000 244 -1.1830 2.00000 245 -1.1675 2.00000 246 -1.1518 2.00000 247 -1.1301 2.00000 248 -1.1178 2.00000 249 -1.0747 2.00000 250 -1.0532 2.00000 251 -1.0449 2.00000 252 -1.0283 2.00000 253 -1.0217 2.00000 254 -1.0049 2.00000 255 -0.9824 2.00000 256 -0.9780 2.00000 257 -0.9596 2.00000 258 -0.8978 2.00000 259 -0.8868 2.00000 260 -0.8847 2.00000 261 -0.8642 2.00000 262 -0.8553 2.00000 263 -0.8407 2.00000 264 -0.8399 2.00000 265 -0.8260 2.00000 266 -0.8212 2.00000 267 -0.8077 2.00000 268 -0.8004 2.00000 269 -0.7846 2.00000 270 -0.7792 2.00000 271 -0.7377 2.00000 272 -0.7063 2.00000 273 -0.6872 2.00000 274 -0.6577 2.00000 275 -0.6380 2.00000 276 -0.5748 2.00000 277 -0.5722 2.00000 278 -0.5305 2.00000 279 -0.3651 2.00000 280 -0.3583 2.00000 281 5.4159 0.00000 282 5.7101 0.00000 283 5.7960 0.00000 284 5.8412 0.00000 285 6.4020 0.00000 286 6.4659 0.00000 287 6.6317 0.00000 288 6.7774 0.00000 289 6.8561 0.00000 290 6.9068 0.00000 291 7.0385 0.00000 292 7.0582 0.00000 293 7.1495 0.00000 294 7.2041 0.00000 295 7.2300 0.00000 296 7.3001 0.00000 297 7.3590 0.00000 298 7.4329 0.00000 299 7.4890 0.00000 300 7.5383 0.00000 301 7.5707 0.00000 302 7.6139 0.00000 303 7.6368 0.00000 304 7.7434 0.00000 305 7.7896 0.00000 306 7.8196 0.00000 307 7.8676 0.00000 308 7.8850 0.00000 309 7.9183 0.00000 310 7.9397 0.00000 311 7.9666 0.00000 312 8.0195 0.00000 313 8.0408 0.00000 314 8.0654 0.00000 315 8.1304 0.00000 316 8.1442 0.00000 317 8.1614 0.00000 318 8.1680 0.00000 319 8.2053 0.00000 320 8.2630 0.00000 321 8.3618 0.00000 322 8.3802 0.00000 323 8.4019 0.00000 324 8.4365 0.00000 325 8.4422 0.00000 326 8.4675 0.00000 327 8.4804 0.00000 328 8.5199 0.00000 329 8.5530 0.00000 330 8.5749 0.00000 331 8.6423 0.00000 332 8.6435 0.00000 333 8.6700 0.00000 334 8.7167 0.00000 335 8.7477 0.00000 336 8.7902 0.00000 337 8.7927 0.00000 338 8.8153 0.00000 339 8.8354 0.00000 340 8.8785 0.00000 341 8.8900 0.00000 342 8.9626 0.00000 343 8.9985 0.00000 344 9.0181 0.00000 345 9.0612 0.00000 346 9.1039 0.00000 347 9.1287 0.00000 348 9.1307 0.00000 349 9.1457 0.00000 350 9.1712 0.00000 351 9.2139 0.00000 352 9.2450 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1077 2.00000 2 -28.1077 2.00000 3 -27.7504 2.00000 4 -27.7503 2.00000 5 -27.5842 2.00000 6 -27.5842 2.00000 7 -27.5765 2.00000 8 -27.5764 2.00000 9 -23.4773 2.00000 10 -23.4705 2.00000 11 -23.4209 2.00000 12 -23.4135 2.00000 13 -23.1543 2.00000 14 -23.1449 2.00000 15 -23.0810 2.00000 16 -23.0776 2.00000 17 -20.0354 2.00000 18 -20.0202 2.00000 19 -19.8516 2.00000 20 -19.7656 2.00000 21 -19.7376 2.00000 22 -19.7333 2.00000 23 -19.7251 2.00000 24 -19.7089 2.00000 25 -19.7037 2.00000 26 -19.6719 2.00000 27 -19.6329 2.00000 28 -19.6303 2.00000 29 -19.5702 2.00000 30 -19.5436 2.00000 31 -19.5368 2.00000 32 -19.5181 2.00000 33 -19.5070 2.00000 34 -19.4816 2.00000 35 -19.4803 2.00000 36 -19.4758 2.00000 37 -19.2867 2.00000 38 -19.2695 2.00000 39 -19.2317 2.00000 40 -19.2105 2.00000 41 -19.2021 2.00000 42 -19.1882 2.00000 43 -19.1809 2.00000 44 -19.1703 2.00000 45 -19.1681 2.00000 46 -19.1649 2.00000 47 -19.0997 2.00000 48 -19.0953 2.00000 49 -19.0934 2.00000 50 -19.0787 2.00000 51 -19.0216 2.00000 52 -18.9684 2.00000 53 -18.9662 2.00000 54 -18.9549 2.00000 55 -18.9173 2.00000 56 -18.8926 2.00000 57 -18.8923 2.00000 58 -18.8905 2.00000 59 -18.8682 2.00000 60 -18.8543 2.00000 61 -18.8088 2.00000 62 -18.7895 2.00000 63 -13.4140 2.00000 64 -13.4130 2.00000 65 -12.9568 2.00000 66 -12.9566 2.00000 67 -12.8449 2.00000 68 -12.8421 2.00000 69 -12.7182 2.00000 70 -12.7119 2.00000 71 -11.6240 2.00000 72 -11.6240 2.00000 73 -11.6084 2.00000 74 -11.6053 2.00000 75 -11.5797 2.00000 76 -11.5794 2.00000 77 -11.2863 2.00000 78 -11.2856 2.00000 79 -11.2577 2.00000 80 -11.2551 2.00000 81 -11.2418 2.00000 82 -11.2418 2.00000 83 -11.1772 2.00000 84 -11.1674 2.00000 85 -11.1327 2.00000 86 -11.1285 2.00000 87 -11.1037 2.00000 88 -11.0987 2.00000 89 -11.0785 2.00000 90 -11.0748 2.00000 91 -11.0745 2.00000 92 -11.0743 2.00000 93 -11.0585 2.00000 94 -11.0573 2.00000 95 -9.4124 2.00000 96 -9.2253 2.00000 97 -9.2033 2.00000 98 -9.1976 2.00000 99 -9.0389 2.00000 100 -9.0091 2.00000 101 -8.9673 2.00000 102 -8.7693 2.00000 103 -8.0167 2.00000 104 -7.9803 2.00000 105 -7.8533 2.00000 106 -7.7021 2.00000 107 -7.6641 2.00000 108 -7.6136 2.00000 109 -7.6083 2.00000 110 -7.5350 2.00000 111 -7.5279 2.00000 112 -7.4505 2.00000 113 -7.4478 2.00000 114 -7.4439 2.00000 115 -7.4367 2.00000 116 -7.4238 2.00000 117 -7.3386 2.00000 118 -7.3303 2.00000 119 -7.3169 2.00000 120 -7.2611 2.00000 121 -7.2497 2.00000 122 -7.2268 2.00000 123 -7.1972 2.00000 124 -7.1733 2.00000 125 -7.0655 2.00000 126 -6.9428 2.00000 127 -6.8854 2.00000 128 -6.8795 2.00000 129 -6.7818 2.00000 130 -6.7780 2.00000 131 -6.7187 2.00000 132 -6.6466 2.00000 133 -6.6129 2.00000 134 -6.6042 2.00000 135 -6.5401 2.00000 136 -6.5003 2.00000 137 -6.3688 2.00000 138 -6.3577 2.00000 139 -6.3419 2.00000 140 -6.3244 2.00000 141 -6.3066 2.00000 142 -6.1984 2.00000 143 -6.1792 2.00000 144 -6.1522 2.00000 145 -6.0060 2.00000 146 -5.9573 2.00000 147 -5.7548 2.00000 148 -5.7542 2.00000 149 -5.3060 2.00000 150 -5.2056 2.00000 151 -5.1454 2.00000 152 -5.0806 2.00000 153 -5.0552 2.00000 154 -5.0142 2.00000 155 -4.9143 2.00000 156 -4.8722 2.00000 157 -4.7665 2.00000 158 -4.6527 2.00000 159 -4.5546 2.00000 160 -4.5051 2.00000 161 -4.4637 2.00000 162 -4.4386 2.00000 163 -4.4256 2.00000 164 -4.3822 2.00000 165 -4.3404 2.00000 166 -4.3337 2.00000 167 -4.2161 2.00000 168 -4.1893 2.00000 169 -3.7873 2.00000 170 -3.7724 2.00000 171 -3.7419 2.00000 172 -3.6492 2.00000 173 -3.5813 2.00000 174 -3.5662 2.00000 175 -3.4984 2.00000 176 -3.4421 2.00000 177 -3.4419 2.00000 178 -3.4123 2.00000 179 -3.3961 2.00000 180 -3.3936 2.00000 181 -3.3281 2.00000 182 -3.3074 2.00000 183 -3.2822 2.00000 184 -3.2300 2.00000 185 -3.2009 2.00000 186 -3.1784 2.00000 187 -3.1592 2.00000 188 -3.1574 2.00000 189 -3.1188 2.00000 190 -3.1088 2.00000 191 -3.1075 2.00000 192 -3.0740 2.00000 193 -2.9852 2.00000 194 -2.9846 2.00000 195 -2.9818 2.00000 196 -2.9224 2.00000 197 -2.8874 2.00000 198 -2.8539 2.00000 199 -2.8345 2.00000 200 -2.8090 2.00000 201 -2.7577 2.00000 202 -2.7509 2.00000 203 -2.6733 2.00000 204 -2.6688 2.00000 205 -2.6352 2.00000 206 -2.5969 2.00000 207 -2.5963 2.00000 208 -2.5771 2.00000 209 -2.4357 2.00000 210 -2.3555 2.00000 211 -2.3036 2.00000 212 -2.2925 2.00000 213 -2.2460 2.00000 214 -2.2181 2.00000 215 -2.2137 2.00000 216 -2.1827 2.00000 217 -2.1479 2.00000 218 -2.0084 2.00000 219 -1.9734 2.00000 220 -1.9728 2.00000 221 -1.9195 2.00000 222 -1.8935 2.00000 223 -1.8684 2.00000 224 -1.8335 2.00000 225 -1.7810 2.00000 226 -1.7452 2.00000 227 -1.7432 2.00000 228 -1.7426 2.00000 229 -1.5619 2.00000 230 -1.5597 2.00000 231 -1.5549 2.00000 232 -1.5407 2.00000 233 -1.5389 2.00000 234 -1.5082 2.00000 235 -1.4450 2.00000 236 -1.4025 2.00000 237 -1.3055 2.00000 238 -1.2910 2.00000 239 -1.2784 2.00000 240 -1.2648 2.00000 241 -1.2269 2.00000 242 -1.2241 2.00000 243 -1.2041 2.00000 244 -1.2010 2.00000 245 -1.1768 2.00000 246 -1.1659 2.00000 247 -1.0996 2.00000 248 -1.0958 2.00000 249 -1.0931 2.00000 250 -1.0702 2.00000 251 -1.0332 2.00000 252 -1.0273 2.00000 253 -1.0125 2.00000 254 -0.9932 2.00000 255 -0.9611 2.00000 256 -0.9312 2.00000 257 -0.9186 2.00000 258 -0.9182 2.00000 259 -0.9122 2.00000 260 -0.9054 2.00000 261 -0.8753 2.00000 262 -0.8730 2.00000 263 -0.8483 2.00000 264 -0.8404 2.00000 265 -0.8245 2.00000 266 -0.8206 2.00000 267 -0.7974 2.00000 268 -0.7892 2.00000 269 -0.7811 2.00000 270 -0.7775 2.00000 271 -0.7387 2.00000 272 -0.7064 2.00000 273 -0.6707 2.00000 274 -0.6673 2.00000 275 -0.6625 2.00000 276 -0.5930 2.00000 277 -0.5608 2.00000 278 -0.5253 2.00000 279 -0.3648 2.00000 280 -0.3522 2.00000 281 5.5172 0.00000 282 5.6969 0.00000 283 5.9602 0.00000 284 6.0179 0.00000 285 6.0179 0.00000 286 6.1826 0.00000 287 6.4887 0.00000 288 6.6354 0.00000 289 6.9528 0.00000 290 6.9705 0.00000 291 7.1279 0.00000 292 7.1315 0.00000 293 7.1414 0.00000 294 7.3368 0.00000 295 7.3687 0.00000 296 7.3793 0.00000 297 7.3841 0.00000 298 7.4382 0.00000 299 7.4450 0.00000 300 7.5228 0.00000 301 7.5589 0.00000 302 7.7244 0.00000 303 7.7642 0.00000 304 7.7704 0.00000 305 7.7734 0.00000 306 7.7898 0.00000 307 7.8048 0.00000 308 7.8454 0.00000 309 7.9361 0.00000 310 7.9690 0.00000 311 8.0102 0.00000 312 8.0151 0.00000 313 8.0606 0.00000 314 8.0646 0.00000 315 8.0748 0.00000 316 8.0994 0.00000 317 8.1907 0.00000 318 8.1932 0.00000 319 8.2206 0.00000 320 8.2429 0.00000 321 8.2895 0.00000 322 8.3091 0.00000 323 8.3337 0.00000 324 8.3513 0.00000 325 8.4559 0.00000 326 8.4984 0.00000 327 8.5091 0.00000 328 8.5172 0.00000 329 8.5358 0.00000 330 8.5377 0.00000 331 8.5907 0.00000 332 8.6414 0.00000 333 8.6531 0.00000 334 8.7127 0.00000 335 8.7457 0.00000 336 8.7888 0.00000 337 8.8117 0.00000 338 8.8267 0.00000 339 8.8713 0.00000 340 8.8775 0.00000 341 8.8850 0.00000 342 8.9132 0.00000 343 8.9769 0.00000 344 9.0208 0.00000 345 9.0516 0.00000 346 9.0647 0.00000 347 9.1394 0.00000 348 9.1466 0.00000 349 9.1719 0.00000 350 9.2331 0.00000 351 9.2347 0.00000 352 9.2743 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.124 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.124 -2.142 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.757 0.000 -0.000 -16.510 0.000 -0.000 -0.000 -0.001 0.000 -16.760 0.001 0.000 -16.514 0.001 -0.002 -0.002 -0.000 0.001 -16.760 -0.000 0.001 -16.513 -0.000 -0.000 -16.510 0.000 -0.000 -16.260 0.000 -0.000 -0.000 -0.001 0.000 -16.514 0.001 0.000 -16.263 0.001 -0.002 -0.002 -0.000 0.001 -16.513 -0.000 0.001 -16.263 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.010 -0.035 0.000 0.010 0.036 0.000 0.000 0.001 -0.001 0.001 -0.006 0.215 0.000 0.069 0.030 0.000 -0.062 -0.011 0.000 0.000 -0.001 -0.001 -0.002 0.000 0.000 3.421 0.000 0.000 -1.384 0.000 0.000 0.036 0.002 0.000 0.000 0.000 -0.010 0.069 0.000 3.146 -0.003 0.000 -1.152 0.013 0.000 0.000 0.032 -0.008 -0.002 -0.035 0.030 0.000 -0.003 3.244 0.000 0.013 -1.240 0.000 0.000 -0.017 -0.010 -0.007 0.000 0.000 -1.384 0.000 0.000 1.358 0.000 0.000 -0.027 -0.002 0.000 0.000 0.000 0.010 -0.062 0.000 -1.152 0.013 0.000 1.167 -0.023 0.000 0.000 -0.026 0.010 0.002 0.036 -0.011 0.000 0.013 -1.240 0.000 -0.023 1.245 0.000 0.000 0.013 0.009 0.009 0.000 0.000 0.036 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.032 -0.017 0.000 -0.026 0.013 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.008 -0.010 0.000 0.010 0.009 0.000 0.000 0.001 0.002 0.000 0.001 -0.002 0.000 -0.002 -0.007 0.000 0.002 0.009 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2989881 Edisp (eV): -12.66765 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.65170 1157.65170 1157.65170 Ewald -5451.55223 -8241.99533 -7327.67510 0.00000 -0.00000 393.90730 Hartree 5796.40137 3953.54896 4299.82138 -0.00004 0.00004 303.16980 E(xc) -2509.47630 -2514.21718 -2510.62973 0.00015 0.00002 1.12120 Local -8634.46503 -4205.96351 -5264.87082 0.00179 -0.00004 -690.49931 n-local -687.68022 -696.13229 -688.14598 -0.01379 -0.00002 -2.18164 augment 157.43415 170.29887 156.21958 -0.00115 0.00001 0.67257 Kinetic 10184.59380 10392.30577 10187.91762 0.06331 0.00260 -6.83750 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.57732 -14.82779 -14.01894 -0.00000 0.00000 0.29873 ------------------------------------------------------------------------------------- Total -0.67008 0.66919 -3.73030 0.00000 0.00000 -0.34886 in kB -0.71977 0.71881 -4.00689 0.00000 0.00000 -0.37472 external pressure = -1.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1491.58 direct lattice vectors reciprocal lattice vectors 19.734309453 0.000000000 -0.202422948 0.050722893 -0.062786357 0.004847633 9.867154726 7.963513493 -0.101211474 0.000000000 0.125572714 0.000000000 -0.907971633 0.000000000 9.500501549 0.001080730 0.000000000 0.105360887 length of vectors 19.735347594 12.680241848 9.543790765 0.080860609 0.125572714 0.105366430 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.119E+03 -.498E-05 0.519E+02 0.118E+03 0.656E-11 -.521E+02 0.809E+00 0.000E+00 0.298E+00 0.336E-03 -.312E-06 0.509E-02 0.119E+03 0.498E-05 -.519E+02 -.118E+03 -.647E-11 0.521E+02 -.809E+00 0.000E+00 -.298E+00 -.336E-03 0.312E-06 -.509E-02 -.147E+03 0.362E-05 0.794E+02 0.147E+03 0.452E-12 -.790E+02 0.541E+00 0.000E+00 -.391E+00 -.497E-02 0.476E-06 0.173E-03 0.147E+03 -.362E-05 -.794E+02 -.147E+03 -.257E-11 0.790E+02 -.541E+00 0.000E+00 0.391E+00 0.497E-02 -.476E-06 -.173E-03 -.267E+02 -.733E+02 -.637E+02 0.262E+02 0.729E+02 0.642E+02 0.437E+00 0.423E+00 -.407E+00 0.257E-02 -.254E-02 0.289E-03 0.267E+02 -.733E+02 0.637E+02 -.262E+02 0.729E+02 -.642E+02 -.437E+00 0.423E+00 0.407E+00 -.257E-02 -.254E-02 -.289E-03 0.267E+02 0.733E+02 0.637E+02 -.262E+02 -.729E+02 -.642E+02 -.437E+00 -.423E+00 0.407E+00 -.257E-02 0.254E-02 -.289E-03 -.267E+02 0.733E+02 -.637E+02 0.262E+02 -.729E+02 0.642E+02 0.437E+00 -.423E+00 -.407E+00 0.257E-02 0.254E-02 0.289E-03 -.866E-12 0.425E-13 -.220E-11 0.860E-12 0.105E-11 0.133E-12 -.202E-26 0.000E+00 0.000E+00 0.592E-12 0.101E-11 -.255E-12 0.870E-13 0.457E-14 0.264E-13 -.244E-11 -.284E-12 0.529E-11 -.737E-26 0.000E+00 -.162E-26 0.130E-12 0.345E-12 -.963E-15 -.483E-13 -.352E-13 -.263E-13 0.374E-12 0.262E-12 0.199E-12 -.162E-26 0.000E+00 0.000E+00 0.192E-12 0.614E-12 0.341E-12 -.387E-12 -.503E-12 0.181E-11 0.278E-11 0.765E-11 -.185E-11 0.000E+00 0.000E+00 0.000E+00 -.423E-12 -.101E-11 -.460E-12 0.253E+01 -.232E+01 0.140E+01 -.252E+01 0.255E+01 -.172E+01 -.173E-03 -.204E+00 0.374E+00 -.346E-03 0.298E-03 -.145E-03 -.253E+01 -.232E+01 -.140E+01 0.252E+01 0.255E+01 0.172E+01 0.173E-03 -.204E+00 -.374E+00 0.347E-03 0.297E-03 0.145E-03 -.253E+01 0.232E+01 -.140E+01 0.252E+01 -.255E+01 0.172E+01 0.173E-03 0.204E+00 -.374E+00 0.346E-03 -.298E-03 0.145E-03 0.253E+01 0.232E+01 0.140E+01 -.252E+01 -.255E+01 -.172E+01 -.173E-03 0.204E+00 0.374E+00 -.347E-03 -.297E-03 -.145E-03 -.488E+02 -.315E+01 -.103E+02 0.477E+02 0.853E+00 0.103E+02 0.105E+01 0.220E+01 -.629E-01 -.102E-02 0.666E-03 -.773E-03 0.488E+02 -.315E+01 0.103E+02 -.477E+02 0.853E+00 -.103E+02 -.105E+01 0.220E+01 0.629E-01 0.102E-02 0.666E-03 0.773E-03 0.488E+02 0.315E+01 0.103E+02 -.477E+02 -.853E+00 -.103E+02 -.105E+01 -.220E+01 0.629E-01 0.102E-02 -.666E-03 0.773E-03 -.488E+02 0.315E+01 -.103E+02 0.477E+02 -.853E+00 0.103E+02 0.105E+01 -.220E+01 -.629E-01 -.102E-02 -.666E-03 -.773E-03 0.582E+02 -.134E+02 0.355E+01 -.607E+02 0.148E+02 -.357E+01 0.244E+01 -.130E+01 0.507E-01 0.230E-02 0.918E-03 0.267E-02 -.582E+02 -.134E+02 -.355E+01 0.607E+02 0.148E+02 0.357E+01 -.244E+01 -.130E+01 -.507E-01 -.230E-02 0.918E-03 -.267E-02 -.582E+02 0.134E+02 -.355E+01 0.607E+02 -.148E+02 0.357E+01 -.244E+01 0.130E+01 -.507E-01 -.230E-02 -.918E-03 -.267E-02 0.582E+02 0.134E+02 0.355E+01 -.607E+02 -.148E+02 -.357E+01 0.244E+01 0.130E+01 0.507E-01 0.230E-02 -.918E-03 0.267E-02 -.161E+02 0.394E-05 -.543E+02 0.157E+02 -.237E-12 0.545E+02 0.454E+00 0.000E+00 -.135E+00 -.453E-02 0.139E-06 -.924E-02 0.161E+02 -.394E-05 0.543E+02 -.157E+02 0.170E-11 -.545E+02 -.454E+00 0.000E+00 0.135E+00 0.453E-02 -.139E-06 0.924E-02 0.219E+02 0.468E-05 0.499E+02 -.223E+02 -.127E-10 -.505E+02 0.465E+00 0.271E-19 0.592E+00 0.122E-03 0.332E-06 0.212E-02 -.219E+02 -.468E-05 -.499E+02 0.223E+02 0.848E-11 0.505E+02 -.465E+00 -.271E-19 -.592E+00 -.122E-03 -.332E-06 -.212E-02 0.247E+02 -.813E+02 0.329E+02 -.251E+02 0.814E+02 -.333E+02 0.380E+00 -.909E-01 0.404E+00 0.148E-02 -.110E-02 0.125E-02 -.247E+02 -.813E+02 -.329E+02 0.251E+02 0.814E+02 0.333E+02 -.380E+00 -.909E-01 -.404E+00 -.148E-02 -.110E-02 -.125E-02 -.247E+02 0.813E+02 -.329E+02 0.251E+02 -.814E+02 0.333E+02 -.380E+00 0.909E-01 -.404E+00 -.148E-02 0.110E-02 -.125E-02 0.247E+02 0.813E+02 0.329E+02 -.251E+02 -.814E+02 -.333E+02 0.380E+00 0.909E-01 0.404E+00 0.148E-02 0.110E-02 0.125E-02 0.172E+02 -.228E+03 0.104E+03 -.269E+02 0.263E+03 -.124E+03 0.983E+01 -.352E+02 0.202E+02 -.506E-02 0.891E-02 -.642E-02 -.172E+02 -.228E+03 -.104E+03 0.269E+02 0.263E+03 0.124E+03 -.983E+01 -.352E+02 -.202E+02 0.506E-02 0.892E-02 0.642E-02 -.172E+02 0.228E+03 -.104E+03 0.269E+02 -.263E+03 0.124E+03 -.983E+01 0.352E+02 -.202E+02 0.506E-02 -.891E-02 0.642E-02 0.172E+02 0.228E+03 0.104E+03 -.269E+02 -.263E+03 -.124E+03 0.983E+01 0.352E+02 0.202E+02 -.506E-02 -.892E-02 -.642E-02 0.114E+02 0.220E+03 0.109E+03 -.197E+02 -.257E+03 -.132E+03 0.819E+01 0.372E+02 0.223E+02 0.338E-02 0.390E-02 0.585E-03 -.114E+02 0.220E+03 -.109E+03 0.197E+02 -.257E+03 0.132E+03 -.819E+01 0.372E+02 -.223E+02 -.337E-02 0.390E-02 -.585E-03 -.114E+02 -.220E+03 -.109E+03 0.197E+02 0.257E+03 0.132E+03 -.819E+01 -.372E+02 -.223E+02 -.338E-02 -.390E-02 -.585E-03 0.114E+02 -.220E+03 0.109E+03 -.197E+02 0.257E+03 -.132E+03 0.819E+01 -.372E+02 0.223E+02 0.337E-02 -.390E-02 0.585E-03 0.408E+02 0.114E+02 -.233E+03 -.553E+02 -.131E+02 0.275E+03 0.144E+02 0.171E+01 -.410E+02 -.352E-02 0.223E-03 -.128E-02 -.408E+02 0.114E+02 0.233E+03 0.553E+02 -.131E+02 -.275E+03 -.144E+02 0.171E+01 0.410E+02 0.352E-02 0.223E-03 0.128E-02 -.408E+02 -.114E+02 0.233E+03 0.553E+02 0.131E+02 -.275E+03 -.144E+02 -.171E+01 0.410E+02 0.352E-02 -.223E-03 0.128E-02 0.408E+02 -.114E+02 -.233E+03 -.553E+02 0.131E+02 0.275E+03 0.144E+02 -.171E+01 -.410E+02 -.352E-02 -.223E-03 -.128E-02 -.799E+01 -.201E+03 0.103E+03 -.569E+00 0.235E+03 -.120E+03 0.861E+01 -.343E+02 0.171E+02 -.217E-02 -.228E-03 -.712E-03 0.799E+01 -.201E+03 -.103E+03 0.569E+00 0.235E+03 0.120E+03 -.861E+01 -.343E+02 -.171E+02 0.217E-02 -.228E-03 0.712E-03 0.799E+01 0.201E+03 -.103E+03 0.569E+00 -.235E+03 0.120E+03 -.861E+01 0.343E+02 -.171E+02 0.217E-02 0.228E-03 0.712E-03 -.799E+01 0.201E+03 0.103E+03 -.569E+00 -.235E+03 -.120E+03 0.861E+01 0.343E+02 0.171E+02 -.217E-02 0.228E-03 -.712E-03 0.660E+00 0.182E+03 0.112E+03 -.108E+02 -.214E+03 -.129E+03 0.103E+02 0.317E+02 0.171E+02 -.343E-02 0.189E-02 -.697E-02 -.660E+00 0.182E+03 -.112E+03 0.108E+02 -.214E+03 0.129E+03 -.103E+02 0.317E+02 -.171E+02 0.343E-02 0.189E-02 0.697E-02 -.660E+00 -.182E+03 -.112E+03 0.108E+02 0.214E+03 0.129E+03 -.103E+02 -.317E+02 -.171E+02 0.343E-02 -.189E-02 0.697E-02 0.660E+00 -.182E+03 0.112E+03 -.108E+02 0.214E+03 -.129E+03 0.103E+02 -.317E+02 0.171E+02 -.343E-02 -.189E-02 -.697E-02 0.212E+02 -.261E+02 -.214E+03 -.340E+02 0.278E+02 0.252E+03 0.130E+02 -.169E+01 -.386E+02 -.436E-02 0.371E-02 -.820E-03 -.212E+02 -.261E+02 0.214E+03 0.340E+02 0.278E+02 -.252E+03 -.130E+02 -.169E+01 0.386E+02 0.436E-02 0.371E-02 0.820E-03 -.212E+02 0.261E+02 0.214E+03 0.340E+02 -.278E+02 -.252E+03 -.130E+02 0.169E+01 0.386E+02 0.436E-02 -.371E-02 0.820E-03 0.212E+02 0.261E+02 -.214E+03 -.340E+02 -.278E+02 0.252E+03 0.130E+02 0.169E+01 -.386E+02 -.436E-02 -.371E-02 -.820E-03 -.241E+03 -.515E+02 -.175E+02 0.281E+03 0.582E+02 0.224E+02 -.404E+02 -.659E+01 -.490E+01 -.482E-03 -.285E-02 0.251E-02 0.241E+03 -.515E+02 0.175E+02 -.281E+03 0.582E+02 -.224E+02 0.404E+02 -.659E+01 0.490E+01 0.481E-03 -.285E-02 -.251E-02 0.241E+03 0.515E+02 0.175E+02 -.281E+03 -.582E+02 -.224E+02 0.404E+02 0.659E+01 0.490E+01 0.482E-03 0.285E-02 -.251E-02 -.241E+03 0.515E+02 -.175E+02 0.281E+03 -.582E+02 0.224E+02 -.404E+02 0.659E+01 -.490E+01 -.481E-03 0.285E-02 0.251E-02 -.277E+03 0.160E+02 0.293E+01 0.324E+03 -.183E+02 -.172E+01 -.471E+02 0.232E+01 -.127E+01 0.687E-02 -.165E-02 -.106E-02 0.277E+03 0.160E+02 -.293E+01 -.324E+03 -.183E+02 0.172E+01 0.471E+02 0.232E+01 0.127E+01 -.687E-02 -.165E-02 0.106E-02 0.277E+03 -.160E+02 -.293E+01 -.324E+03 0.183E+02 0.172E+01 0.471E+02 -.232E+01 0.127E+01 -.687E-02 0.165E-02 0.106E-02 -.277E+03 -.160E+02 0.293E+01 0.324E+03 0.183E+02 -.172E+01 -.471E+02 -.232E+01 -.127E+01 0.687E-02 0.165E-02 -.106E-02 -.118E+01 -.352E-05 -.113E+03 -.216E+02 -.274E-11 0.847E+02 0.226E+02 0.000E+00 0.280E+02 -.609E-03 -.477E-06 -.185E-01 0.118E+01 0.352E-05 0.113E+03 0.216E+02 0.758E-12 -.847E+02 -.226E+02 0.000E+00 -.280E+02 0.609E-03 0.477E-06 0.185E-01 -.614E+01 0.117E-04 -.110E+03 0.479E+01 0.552E-11 0.766E+02 0.141E+01 0.000E+00 0.334E+02 -.619E-02 -.202E-06 -.431E-02 0.614E+01 -.117E-04 0.110E+03 -.479E+01 -.916E-12 -.766E+02 -.141E+01 0.000E+00 -.334E+02 0.619E-02 0.202E-06 0.431E-02 0.273E+02 0.513E+02 -.729E+01 -.329E+02 -.189E+02 -.156E+01 0.563E+01 -.325E+02 0.889E+01 -.171E-02 -.474E-02 -.644E-02 -.273E+02 0.513E+02 0.729E+01 0.329E+02 -.189E+02 0.156E+01 -.563E+01 -.325E+02 -.889E+01 0.171E-02 -.474E-02 0.644E-02 -.273E+02 -.513E+02 0.729E+01 0.329E+02 0.189E+02 0.156E+01 -.563E+01 0.325E+02 -.889E+01 0.171E-02 0.474E-02 0.644E-02 0.273E+02 -.513E+02 -.729E+01 -.329E+02 0.189E+02 -.156E+01 0.563E+01 0.325E+02 0.889E+01 -.171E-02 0.474E-02 -.644E-02 0.229E+02 -.115E+03 0.148E+03 -.604E+02 0.111E+03 -.161E+03 0.376E+02 0.374E+01 0.133E+02 0.427E-03 0.152E-02 -.215E-02 -.229E+02 -.115E+03 -.148E+03 0.604E+02 0.111E+03 0.161E+03 -.376E+02 0.374E+01 -.133E+02 -.427E-03 0.152E-02 0.215E-02 -.229E+02 0.115E+03 -.148E+03 0.604E+02 -.111E+03 0.161E+03 -.376E+02 -.374E+01 -.133E+02 -.427E-03 -.152E-02 0.215E-02 0.229E+02 0.115E+03 0.148E+03 -.604E+02 -.111E+03 -.161E+03 0.376E+02 -.374E+01 0.133E+02 0.427E-03 -.152E-02 -.215E-02 0.390E+01 0.773E+02 0.108E+03 -.359E+02 -.569E+02 -.118E+03 0.321E+02 -.205E+02 0.108E+02 -.307E-02 0.679E-02 0.902E-04 -.390E+01 0.773E+02 -.108E+03 0.359E+02 -.569E+02 0.118E+03 -.321E+02 -.205E+02 -.108E+02 0.307E-02 0.679E-02 -.897E-04 -.390E+01 -.773E+02 -.108E+03 0.359E+02 0.569E+02 0.118E+03 -.321E+02 0.205E+02 -.108E+02 0.307E-02 -.679E-02 -.902E-04 0.390E+01 -.773E+02 0.108E+03 -.359E+02 0.569E+02 -.118E+03 0.321E+02 0.205E+02 0.108E+02 -.307E-02 -.679E-02 0.897E-04 -.237E+02 0.256E+02 -.263E+02 0.455E+02 -.325E+01 0.386E+02 -.218E+02 -.224E+02 -.122E+02 -.332E-02 0.571E-02 -.508E-02 0.237E+02 0.256E+02 0.263E+02 -.455E+02 -.325E+01 -.386E+02 0.218E+02 -.224E+02 0.122E+02 0.332E-02 0.571E-02 0.508E-02 0.237E+02 -.256E+02 0.263E+02 -.455E+02 0.325E+01 -.386E+02 0.218E+02 0.224E+02 0.122E+02 0.332E-02 -.571E-02 0.508E-02 -.237E+02 -.256E+02 -.263E+02 0.455E+02 0.325E+01 0.386E+02 -.218E+02 0.224E+02 -.122E+02 -.332E-02 -.571E-02 -.508E-02 0.459E+02 -.111E-04 -.486E+02 -.745E+02 -.515E-13 0.256E+02 0.286E+02 0.000E+00 0.228E+02 -.281E-02 -.277E-06 0.901E-02 -.459E+02 0.111E-04 0.486E+02 0.745E+02 0.196E-11 -.256E+02 -.286E+02 0.000E+00 -.228E+02 0.281E-02 0.277E-06 -.901E-02 -.755E+02 -.587E-05 -.176E+02 0.837E+02 -.582E-12 0.174E+02 -.795E+01 0.000E+00 0.346E+00 -.609E-03 -.137E-07 -.119E-02 0.755E+02 0.587E-05 0.176E+02 -.837E+02 0.323E-12 -.174E+02 0.795E+01 0.000E+00 -.346E+00 0.609E-03 0.137E-07 0.119E-02 0.110E+02 0.110E-05 -.972E+02 -.128E+02 -.481E-12 0.105E+03 0.169E+01 0.000E+00 -.822E+01 0.160E-03 -.389E-07 -.101E-02 -.110E+02 -.110E-05 0.972E+02 0.128E+02 0.980E-13 -.105E+03 -.169E+01 0.000E+00 0.822E+01 -.160E-03 0.389E-07 0.101E-02 -.518E+02 0.330E-05 -.449E+02 0.585E+02 0.528E-12 0.482E+02 -.659E+01 0.000E+00 -.341E+01 -.123E-02 -.825E-08 -.731E-03 0.518E+02 -.330E-05 0.449E+02 -.585E+02 0.149E-12 -.482E+02 0.659E+01 0.000E+00 0.341E+01 0.123E-02 0.825E-08 0.731E-03 0.523E+02 0.224E-05 -.855E+02 -.580E+02 0.157E-11 0.919E+02 0.571E+01 0.000E+00 -.624E+01 0.257E-03 -.487E-07 -.810E-03 -.523E+02 -.224E-05 0.855E+02 0.580E+02 -.162E-12 -.919E+02 -.571E+01 0.000E+00 0.624E+01 -.257E-03 0.487E-07 0.810E-03 -.349E+02 0.272E+02 -.484E+02 0.392E+02 -.291E+02 0.535E+02 -.430E+01 0.188E+01 -.509E+01 0.295E-03 -.194E-03 0.180E-03 0.349E+02 0.272E+02 0.484E+02 -.392E+02 -.291E+02 -.535E+02 0.430E+01 0.188E+01 0.509E+01 -.295E-03 -.194E-03 -.180E-03 0.349E+02 -.272E+02 0.484E+02 -.392E+02 0.291E+02 -.535E+02 0.430E+01 -.188E+01 0.509E+01 -.295E-03 0.194E-03 -.180E-03 -.349E+02 -.272E+02 -.484E+02 0.392E+02 0.291E+02 0.535E+02 -.430E+01 -.188E+01 -.509E+01 0.295E-03 0.194E-03 0.180E-03 0.395E+02 0.646E+02 0.199E+02 -.436E+02 -.706E+02 -.221E+02 0.404E+01 0.607E+01 0.216E+01 0.185E-03 0.545E-03 0.472E-04 -.395E+02 0.646E+02 -.199E+02 0.436E+02 -.706E+02 0.221E+02 -.404E+01 0.607E+01 -.216E+01 -.185E-03 0.545E-03 -.471E-04 -.395E+02 -.646E+02 -.199E+02 0.436E+02 0.706E+02 0.221E+02 -.404E+01 -.607E+01 -.216E+01 -.185E-03 -.545E-03 -.472E-04 0.395E+02 -.646E+02 0.199E+02 -.436E+02 0.706E+02 -.221E+02 0.404E+01 -.607E+01 0.216E+01 0.185E-03 -.545E-03 0.471E-04 -.586E+02 -.173E+02 0.537E+02 0.651E+02 0.166E+02 -.580E+02 -.656E+01 0.740E+00 0.446E+01 -.376E-03 -.116E-03 0.607E-04 0.586E+02 -.173E+02 -.537E+02 -.651E+02 0.166E+02 0.580E+02 0.656E+01 0.740E+00 -.446E+01 0.376E-03 -.116E-03 -.606E-04 0.586E+02 0.173E+02 -.537E+02 -.651E+02 -.166E+02 0.580E+02 0.656E+01 -.740E+00 -.446E+01 0.376E-03 0.116E-03 -.607E-04 -.586E+02 0.173E+02 0.537E+02 0.651E+02 -.166E+02 -.580E+02 -.656E+01 -.740E+00 0.446E+01 -.376E-03 0.116E-03 0.606E-04 -.281E+02 -.438E+02 -.220E+02 0.303E+02 0.469E+02 0.284E+02 -.222E+01 -.322E+01 -.660E+01 -.101E-03 0.375E-04 0.391E-03 0.281E+02 -.438E+02 0.220E+02 -.303E+02 0.469E+02 -.284E+02 0.222E+01 -.322E+01 0.660E+01 0.101E-03 0.374E-04 -.391E-03 0.281E+02 0.438E+02 0.220E+02 -.303E+02 -.469E+02 -.284E+02 0.222E+01 0.322E+01 0.660E+01 0.101E-03 -.375E-04 -.391E-03 -.281E+02 0.438E+02 -.220E+02 0.303E+02 -.469E+02 0.284E+02 -.222E+01 0.322E+01 -.660E+01 -.101E-03 -.374E-04 0.391E-03 -.609E+02 0.313E+02 0.531E+02 0.671E+02 -.329E+02 -.581E+02 -.632E+01 0.162E+01 0.504E+01 -.310E-03 0.966E-03 0.246E-03 0.609E+02 0.313E+02 -.531E+02 -.671E+02 -.329E+02 0.581E+02 0.632E+01 0.162E+01 -.504E+01 0.311E-03 0.966E-03 -.245E-03 0.609E+02 -.313E+02 -.531E+02 -.671E+02 0.329E+02 0.581E+02 0.632E+01 -.162E+01 -.504E+01 0.310E-03 -.966E-03 -.246E-03 -.609E+02 -.313E+02 0.531E+02 0.671E+02 0.329E+02 -.581E+02 -.632E+01 -.162E+01 0.504E+01 -.311E-03 -.966E-03 0.245E-03 -.137E+02 0.510E+02 -.288E+02 0.145E+02 -.554E+02 0.352E+02 -.624E+00 0.449E+01 -.658E+01 -.118E-03 0.679E-03 0.525E-03 0.137E+02 0.510E+02 0.288E+02 -.145E+02 -.554E+02 -.352E+02 0.624E+00 0.449E+01 0.658E+01 0.118E-03 0.679E-03 -.525E-03 0.137E+02 -.510E+02 0.288E+02 -.145E+02 0.554E+02 -.352E+02 0.624E+00 -.449E+01 0.658E+01 0.118E-03 -.679E-03 -.525E-03 -.137E+02 -.510E+02 -.288E+02 0.145E+02 0.554E+02 0.352E+02 -.624E+00 -.449E+01 -.658E+01 -.118E-03 -.679E-03 0.525E-03 -.566E+01 0.792E+02 -.123E+01 0.646E+01 -.868E+02 0.426E+00 -.849E+00 0.764E+01 0.787E+00 -.293E-04 0.189E-03 -.381E-03 0.566E+01 0.792E+02 0.123E+01 -.646E+01 -.868E+02 -.426E+00 0.849E+00 0.764E+01 -.787E+00 0.293E-04 0.189E-03 0.381E-03 0.566E+01 -.792E+02 0.123E+01 -.646E+01 0.868E+02 -.426E+00 0.849E+00 -.764E+01 -.787E+00 0.293E-04 -.189E-03 0.381E-03 -.566E+01 -.792E+02 -.123E+01 0.646E+01 0.868E+02 0.426E+00 -.849E+00 -.764E+01 0.787E+00 -.293E-04 -.189E-03 -.381E-03 0.467E+02 -.111E+02 0.189E+02 -.536E+02 0.128E+02 -.224E+02 0.695E+01 -.173E+01 0.347E+01 -.133E-03 0.373E-03 -.262E-04 -.467E+02 -.111E+02 -.189E+02 0.536E+02 0.128E+02 0.224E+02 -.695E+01 -.173E+01 -.347E+01 0.133E-03 0.373E-03 0.261E-04 -.467E+02 0.111E+02 -.189E+02 0.536E+02 -.128E+02 0.224E+02 -.695E+01 0.173E+01 -.347E+01 0.133E-03 -.373E-03 0.262E-04 0.467E+02 0.111E+02 0.189E+02 -.536E+02 -.128E+02 -.224E+02 0.695E+01 0.173E+01 0.347E+01 -.133E-03 -.373E-03 -.261E-04 -.571E+02 -.579E-05 0.148E+02 0.639E+02 -.208E-12 -.171E+02 -.698E+01 0.000E+00 0.234E+01 0.103E-02 -.460E-07 0.952E-04 0.571E+02 0.579E-05 -.148E+02 -.639E+02 0.332E-12 0.171E+02 0.698E+01 0.000E+00 -.234E+01 -.103E-02 0.460E-07 -.952E-04 0.137E+02 -.117E-05 -.783E+02 -.140E+02 -.220E-12 0.864E+02 0.324E+00 0.000E+00 -.808E+01 -.269E-03 -.428E-07 0.752E-03 -.137E+02 0.117E-05 0.783E+02 0.140E+02 0.498E-12 -.864E+02 -.324E+00 0.000E+00 0.808E+01 0.269E-03 0.428E-07 -.752E-03 ----------------------------------------------------------------------------------------------- -.134E-10 -.188E-09 -.159E-09 -.698E-12 0.722E-13 0.924E-12 0.409E-13 -.304E-13 0.000E+00 0.120E-10 0.139E-10 -.376E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41044 0.00000 3.91118 -0.044100 0.000000 0.009326 5.41590 0.00000 5.38690 0.044100 0.000000 -0.009326 2.85155 0.00000 8.65023 0.067231 0.000000 -0.005779 15.97479 0.00000 0.64785 -0.067231 0.000000 0.005779 22.83551 4.90564 7.78275 -0.006307 0.009250 -0.022393 15.72514 4.90564 1.31290 0.006307 0.009250 0.022393 5.85798 3.05787 1.41412 0.006307 -0.009250 0.022393 12.96836 3.05787 7.88396 -0.006307 -0.009250 -0.022393 9.41317 0.00000 4.64904 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.47959 3.98176 4.69965 0.000000 0.000000 -0.000000 14.34675 3.98176 4.59843 -0.000000 0.000000 -0.000000 19.53104 4.00003 2.17638 0.018883 0.009724 0.060250 19.02961 4.00003 6.91927 -0.018883 0.009724 -0.060250 9.16245 3.96348 7.02048 -0.018883 -0.009724 -0.060250 9.66389 3.96348 2.27760 0.018883 -0.009724 0.060250 21.19339 5.26199 4.70285 -0.035472 -0.104855 0.046752 17.36726 5.26199 4.39281 0.035472 -0.104855 -0.046752 7.50010 2.70152 4.49402 0.035472 0.104855 -0.046752 11.32624 2.70152 4.80406 -0.035472 0.104855 0.046752 16.92201 2.71837 9.20866 0.007669 0.084178 0.030647 21.63863 2.71837 -0.11300 -0.007669 0.084178 -0.030647 11.77148 5.24514 -0.01179 -0.007669 -0.084178 -0.030647 7.05486 5.24514 9.30987 0.007669 -0.084178 0.030647 3.85482 0.00000 2.39960 0.098114 0.000000 0.050648 14.97152 0.00000 6.89848 -0.098114 0.000000 -0.050648 2.11119 0.00000 5.51766 0.009380 0.000000 0.034133 16.71515 0.00000 3.78042 -0.009380 0.000000 -0.034133 23.26474 6.17174 1.08689 -0.003336 0.013464 0.006613 15.29591 6.17174 8.00877 0.003336 0.013464 -0.006613 5.42875 1.79177 8.10998 0.003336 -0.013464 -0.006613 13.39759 1.79177 1.18810 -0.003336 -0.013464 0.006613 20.27662 3.83760 8.51642 0.071162 -0.072065 0.067563 18.28403 3.83760 0.57924 -0.071162 -0.072065 -0.067563 8.41687 4.12591 0.68045 -0.071162 0.072065 -0.067563 10.40946 4.12591 8.61763 0.071162 0.072065 0.067563 20.80895 4.14880 3.81793 -0.077487 -0.087115 -0.183826 17.75170 4.14880 5.27773 0.077487 -0.087115 0.183826 7.88454 3.81471 5.37894 0.077487 0.087115 0.183826 10.94180 3.81471 3.91914 -0.077487 0.087115 -0.183826 20.59798 5.07551 6.03945 -0.027025 0.048616 0.034254 17.96267 5.07551 3.05620 0.027025 0.048616 -0.034254 8.09551 2.88800 3.15742 0.027025 -0.048616 -0.034254 10.73082 2.88800 6.14066 -0.027025 -0.048616 0.034254 20.74900 6.56191 4.09412 0.002249 0.057679 -0.007326 17.81164 6.56191 5.00153 -0.002249 0.057679 0.007326 7.94449 1.40160 5.10274 -0.002249 -0.057679 0.007326 10.88185 1.40160 4.19534 0.002249 -0.057679 -0.007326 20.20062 1.42476 8.81707 0.041719 0.019171 -0.036191 18.36003 1.42476 0.27859 -0.041719 0.019171 0.036191 8.49287 6.53875 0.37980 -0.041719 -0.019171 0.036191 10.33346 6.53875 8.91828 0.041719 -0.019171 -0.036191 21.09316 2.92206 1.26198 0.096206 0.010758 -0.051123 17.46748 2.92206 7.83367 -0.096206 0.010758 0.051123 7.60033 5.04145 7.93489 -0.096206 -0.010758 0.051123 11.22601 5.04145 1.36319 0.096206 -0.010758 -0.051123 22.67625 5.34201 4.82826 0.087300 0.067268 0.007546 15.88440 5.34201 4.26740 -0.087300 0.067268 -0.007546 6.01725 2.62150 4.36861 -0.087300 -0.067268 -0.007546 12.80909 2.62150 4.92947 0.087300 -0.067268 0.007546 3.37512 2.64787 0.11169 -0.166258 0.030092 -0.027358 15.45122 2.64787 9.18638 0.166258 0.030092 0.027358 25.31837 5.31564 9.08517 0.166258 -0.030092 0.027358 13.24227 5.31564 0.01048 -0.166258 -0.030092 -0.027358 0.77531 0.00000 1.97036 -0.094050 0.000000 -0.031224 18.05103 0.00000 7.32772 0.094050 0.000000 0.031224 9.94684 0.00000 6.58043 0.050546 0.000000 0.188889 8.87950 0.00000 2.71764 -0.050546 0.000000 -0.188889 3.55689 2.70142 6.04436 -0.009773 -0.044767 -0.002107 15.26944 2.70142 3.25372 0.009773 -0.044767 0.002107 25.13660 5.26210 3.15251 0.009773 0.044767 0.002107 13.42405 5.26210 5.94314 -0.009773 0.044767 -0.002107 20.26595 5.80621 1.48011 0.085315 0.034081 0.029597 18.29470 5.80621 7.61554 -0.085315 0.034081 -0.029597 8.42754 2.15730 7.71675 -0.085315 -0.034081 -0.029597 10.39880 2.15730 1.58132 0.085315 -0.034081 0.029597 19.51862 2.14845 6.09055 0.113409 -0.075221 0.211467 19.04203 2.14845 3.00510 -0.113409 -0.075221 -0.211467 9.17488 5.81506 3.10631 -0.113409 0.075221 -0.211467 9.65146 5.81506 6.19176 0.113409 0.075221 0.211467 3.58577 2.98293 3.14474 -0.018646 0.017928 0.021089 15.24057 2.98293 6.15333 0.018646 0.017928 -0.021089 25.10772 4.98059 6.05212 0.018646 -0.017928 -0.021089 13.45292 4.98059 3.04353 -0.018646 -0.017928 0.021089 12.18239 0.00000 7.98540 0.081491 0.000000 -0.098818 6.64394 0.00000 1.31268 -0.081491 0.000000 0.098818 1.75832 0.00000 1.94022 0.254472 0.000000 0.036825 17.06801 0.00000 7.35786 -0.254472 0.000000 -0.036825 0.58398 0.00000 2.92589 -0.109979 0.000000 0.004736 18.24236 0.00000 6.37219 0.109979 0.000000 -0.004736 10.82745 0.00000 7.05055 0.059465 0.000000 -0.067506 7.99889 0.00000 2.24753 -0.059465 0.000000 0.067506 9.29538 0.00000 7.30014 -0.014320 0.000000 0.084452 9.53096 0.00000 1.99793 0.014320 0.000000 -0.084452 4.17822 2.40239 6.78019 -0.026686 -0.013147 0.000947 14.64812 2.40239 2.51789 0.026686 -0.013147 -0.000947 24.51527 5.56112 2.41668 0.026686 0.013147 -0.000947 14.04537 5.56112 6.67897 -0.026686 0.013147 0.000947 3.04471 1.89477 5.77397 0.000580 0.104662 0.011477 15.78163 1.89477 3.52411 -0.000580 0.104662 -0.011477 25.64878 6.06874 3.42290 -0.000580 -0.104662 -0.011477 12.91187 6.06874 5.67275 0.000580 -0.104662 0.011477 21.09104 5.71589 0.94665 -0.028831 0.031500 0.088623 17.46961 5.71589 8.14901 0.028831 0.031500 -0.088623 7.60245 2.24762 8.25022 0.028831 -0.031500 -0.088623 11.22389 2.24762 1.04786 -0.028831 -0.031500 0.088623 20.57452 6.21782 2.33083 -0.084062 -0.027331 -0.182570 17.98613 6.21782 6.76482 0.084062 -0.027331 0.182570 8.11897 1.74569 6.86603 0.084062 0.027331 0.182570 10.70736 1.74569 2.43205 -0.084062 0.027331 -0.182570 20.28339 1.94857 5.51297 -0.067006 0.022055 0.040793 18.27725 1.94857 3.58269 0.067006 0.022055 -0.040793 8.41010 6.01494 3.68390 0.067006 -0.022055 -0.040793 10.41624 6.01494 5.61418 -0.067006 -0.022055 0.040793 19.62074 1.58499 6.89480 0.146949 0.123052 -0.153007 18.93990 1.58499 2.20086 -0.146949 0.123052 0.153007 9.07275 6.37852 2.30207 -0.146949 -0.123052 0.153007 9.75359 6.37852 6.99601 0.146949 -0.123052 -0.153007 3.68610 2.00393 3.03906 -0.021851 0.020825 -0.004533 15.14024 2.00393 6.25902 0.021851 0.020825 0.004533 25.00739 5.95958 6.15781 0.021851 -0.020825 0.004533 13.55326 5.95958 2.93785 -0.021851 -0.020825 -0.004533 22.45562 3.18445 2.50930 0.033631 -0.001751 -0.009836 16.10503 3.18445 6.58635 -0.033631 -0.001751 0.009836 6.23787 4.77906 6.68756 -0.033631 0.001751 0.009836 12.58847 4.77906 2.61051 0.033631 0.001751 -0.009836 13.13595 0.00000 7.69534 -0.161564 0.000000 0.025983 5.69039 0.00000 1.60274 0.161564 0.000000 -0.025983 12.16815 0.00000 8.96778 -0.024969 0.000000 -0.042873 6.65818 0.00000 0.33030 0.024969 0.000000 0.042873 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7980258497 eV energy without entropy= -688.7980258497 energy(sigma->0) = -688.79802585 d Force = 0.7745545E-03[-0.327E-03, 0.188E-02] d Energy = 0.7666026E-03 0.795E-05 d Force = 0.3097969E+01[ 0.313E+01, 0.306E+01] d Ewald = 0.3545746E+01-0.448E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3753550E-02 (-0.7174427E+00) number of electron 560.0000002 magnetization augmentation part 35.0971619 magnetization free energy = -0.676126617721E+03 energy without entropy= -0.676126617721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1249394E-01 (-0.1483312E-01) number of electron 560.0000002 magnetization augmentation part 35.1128353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9609 0.9609 free energy = -0.676139111656E+03 energy without entropy= -0.676139111656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.7164880E-03 (-0.2917564E-03) number of electron 560.0000002 magnetization augmentation part 35.1147847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4963 1.0274 1.9653 free energy = -0.676138395168E+03 energy without entropy= -0.676138395168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.7140174E-05 (-0.2136958E-03) number of electron 560.0000002 magnetization augmentation part 35.1123607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 2.3040 1.0015 1.0015 free energy = -0.676138388028E+03 energy without entropy= -0.676138388028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2576830E-04 (-0.4268755E-04) number of electron 560.0000002 magnetization augmentation part 35.1123011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3601 2.4635 1.0848 1.0848 0.8072 free energy = -0.676138413796E+03 energy without entropy= -0.676138413796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2743487E-05 (-0.6740307E-05) number of electron 560.0000002 magnetization augmentation part 35.1123011 magnetization free energy = -0.676138416540E+03 energy without entropy= -0.676138416540E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3832 2 -35.3832 3 -35.0010 4 -35.0010 5 -34.8491 6 -34.8491 7 -34.8491 8 -34.8491 9 -38.8005 10 -39.0655 11 -38.8390 12 -38.8390 13 -38.8841 14 -38.8841 15 -38.8841 16 -38.8841 17 -94.9963 18 -94.9963 19 -94.9963 20 -94.9963 21 -94.7459 22 -94.7459 23 -94.7459 24 -94.7459 25 -93.7414 26 -93.7414 27 -93.3654 28 -93.3654 29 -93.0775 30 -93.0775 31 -93.0775 32 -93.0775 33 -74.3144 34 -74.3143 35 -74.3144 36 -74.3143 37 -74.4684 38 -74.4684 39 -74.4684 40 -74.4684 41 -74.5153 42 -74.5153 43 -74.5153 44 -74.5153 45 -74.6869 46 -74.6869 47 -74.6869 48 -74.6869 49 -74.4874 50 -74.4874 51 -74.4874 52 -74.4874 53 -74.3892 54 -74.3892 55 -74.3892 56 -74.3892 57 -74.5977 58 -74.5977 59 -74.5977 60 -74.5977 61 -74.0716 62 -74.0716 63 -74.0716 64 -74.0716 65 -75.1617 66 -75.1617 67 -74.6689 68 -74.6689 69 -74.9315 70 -74.9315 71 -74.9315 72 -74.9315 73 -74.7702 74 -74.7702 75 -74.7702 76 -74.7702 77 -75.1301 78 -75.1301 79 -75.1301 80 -75.1301 81 -74.9403 82 -74.9403 83 -74.9403 84 -74.9403 85 -74.7703 86 -74.7703 87 -38.5591 88 -38.5591 89 -39.0287 90 -39.0287 91 -37.8487 92 -37.8487 93 -38.7317 94 -38.7317 95 -38.0404 96 -38.0404 97 -38.0404 98 -38.0404 99 -38.4417 100 -38.4417 101 -38.4417 102 -38.4417 103 -38.2367 104 -38.2367 105 -38.2367 106 -38.2367 107 -38.3207 108 -38.3207 109 -38.3207 110 -38.3207 111 -38.7625 112 -38.7626 113 -38.7625 114 -38.7626 115 -38.6713 116 -38.6713 117 -38.6713 118 -38.6713 119 -38.4325 120 -38.4325 121 -38.4325 122 -38.4325 123 -38.2672 124 -38.2672 125 -38.2672 126 -38.2672 127 -38.2810 128 -38.2810 129 -38.4002 130 -38.4002 E-fermi : -0.0790 XC(G=0): -8.6585 alpha+bet : -7.9022 Fermi energy: -0.0789846381 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1044 2.00000 2 -28.1044 2.00000 3 -27.7393 2.00000 4 -27.7392 2.00000 5 -27.5845 2.00000 6 -27.5844 2.00000 7 -27.5766 2.00000 8 -27.5765 2.00000 9 -23.4734 2.00000 10 -23.4632 2.00000 11 -23.4132 2.00000 12 -23.4095 2.00000 13 -23.1541 2.00000 14 -23.1472 2.00000 15 -23.0833 2.00000 16 -23.0777 2.00000 17 -20.0139 2.00000 18 -19.9773 2.00000 19 -19.8438 2.00000 20 -19.7959 2.00000 21 -19.7485 2.00000 22 -19.7215 2.00000 23 -19.7174 2.00000 24 -19.7159 2.00000 25 -19.7034 2.00000 26 -19.6725 2.00000 27 -19.6285 2.00000 28 -19.6246 2.00000 29 -19.5757 2.00000 30 -19.5531 2.00000 31 -19.5389 2.00000 32 -19.5297 2.00000 33 -19.5063 2.00000 34 -19.4950 2.00000 35 -19.4799 2.00000 36 -19.4764 2.00000 37 -19.2955 2.00000 38 -19.2637 2.00000 39 -19.2230 2.00000 40 -19.2146 2.00000 41 -19.2105 2.00000 42 -19.1972 2.00000 43 -19.1949 2.00000 44 -19.1787 2.00000 45 -19.1775 2.00000 46 -19.1774 2.00000 47 -19.1151 2.00000 48 -19.0972 2.00000 49 -19.0946 2.00000 50 -19.0521 2.00000 51 -19.0155 2.00000 52 -18.9652 2.00000 53 -18.9634 2.00000 54 -18.9542 2.00000 55 -18.9129 2.00000 56 -18.8929 2.00000 57 -18.8924 2.00000 58 -18.8878 2.00000 59 -18.8686 2.00000 60 -18.8486 2.00000 61 -18.8039 2.00000 62 -18.7810 2.00000 63 -13.4129 2.00000 64 -13.4112 2.00000 65 -12.9472 2.00000 66 -12.9461 2.00000 67 -12.8379 2.00000 68 -12.8352 2.00000 69 -12.7108 2.00000 70 -12.7064 2.00000 71 -11.6192 2.00000 72 -11.6191 2.00000 73 -11.6043 2.00000 74 -11.6026 2.00000 75 -11.5737 2.00000 76 -11.5737 2.00000 77 -11.2739 2.00000 78 -11.2732 2.00000 79 -11.2483 2.00000 80 -11.2435 2.00000 81 -11.2321 2.00000 82 -11.2307 2.00000 83 -11.1756 2.00000 84 -11.1678 2.00000 85 -11.1333 2.00000 86 -11.1272 2.00000 87 -11.1036 2.00000 88 -11.0997 2.00000 89 -11.0792 2.00000 90 -11.0750 2.00000 91 -11.0746 2.00000 92 -11.0724 2.00000 93 -11.0589 2.00000 94 -11.0582 2.00000 95 -9.4809 2.00000 96 -9.3041 2.00000 97 -9.2865 2.00000 98 -9.1592 2.00000 99 -9.0979 2.00000 100 -8.8911 2.00000 101 -8.8711 2.00000 102 -8.7087 2.00000 103 -8.0254 2.00000 104 -7.9082 2.00000 105 -7.7544 2.00000 106 -7.7043 2.00000 107 -7.7012 2.00000 108 -7.6642 2.00000 109 -7.5980 2.00000 110 -7.5751 2.00000 111 -7.5107 2.00000 112 -7.4704 2.00000 113 -7.4635 2.00000 114 -7.4200 2.00000 115 -7.4195 2.00000 116 -7.3993 2.00000 117 -7.3612 2.00000 118 -7.3417 2.00000 119 -7.3228 2.00000 120 -7.3042 2.00000 121 -7.2970 2.00000 122 -7.2483 2.00000 123 -7.2186 2.00000 124 -7.0878 2.00000 125 -7.0220 2.00000 126 -7.0190 2.00000 127 -6.9689 2.00000 128 -6.8992 2.00000 129 -6.8055 2.00000 130 -6.7752 2.00000 131 -6.6502 2.00000 132 -6.6333 2.00000 133 -6.6309 2.00000 134 -6.6158 2.00000 135 -6.5885 2.00000 136 -6.5114 2.00000 137 -6.4254 2.00000 138 -6.4199 2.00000 139 -6.3728 2.00000 140 -6.2661 2.00000 141 -6.2654 2.00000 142 -6.2255 2.00000 143 -6.1167 2.00000 144 -6.1040 2.00000 145 -5.9888 2.00000 146 -5.9821 2.00000 147 -5.7783 2.00000 148 -5.7326 2.00000 149 -5.3110 2.00000 150 -5.2646 2.00000 151 -5.1211 2.00000 152 -5.0880 2.00000 153 -5.0378 2.00000 154 -5.0061 2.00000 155 -4.9029 2.00000 156 -4.8068 2.00000 157 -4.7976 2.00000 158 -4.6517 2.00000 159 -4.5869 2.00000 160 -4.5215 2.00000 161 -4.4831 2.00000 162 -4.4312 2.00000 163 -4.3453 2.00000 164 -4.3402 2.00000 165 -4.3386 2.00000 166 -4.3000 2.00000 167 -4.1354 2.00000 168 -4.1347 2.00000 169 -3.7794 2.00000 170 -3.7439 2.00000 171 -3.7223 2.00000 172 -3.6390 2.00000 173 -3.6155 2.00000 174 -3.5944 2.00000 175 -3.5505 2.00000 176 -3.5203 2.00000 177 -3.5075 2.00000 178 -3.5024 2.00000 179 -3.4365 2.00000 180 -3.3963 2.00000 181 -3.3356 2.00000 182 -3.3343 2.00000 183 -3.3051 2.00000 184 -3.2781 2.00000 185 -3.2275 2.00000 186 -3.2120 2.00000 187 -3.1869 2.00000 188 -3.1735 2.00000 189 -3.1554 2.00000 190 -3.1352 2.00000 191 -3.0530 2.00000 192 -3.0134 2.00000 193 -2.9733 2.00000 194 -2.9695 2.00000 195 -2.9262 2.00000 196 -2.8667 2.00000 197 -2.8553 2.00000 198 -2.8475 2.00000 199 -2.8327 2.00000 200 -2.7973 2.00000 201 -2.7781 2.00000 202 -2.7060 2.00000 203 -2.6209 2.00000 204 -2.6209 2.00000 205 -2.5981 2.00000 206 -2.5838 2.00000 207 -2.5537 2.00000 208 -2.5330 2.00000 209 -2.4144 2.00000 210 -2.3923 2.00000 211 -2.3072 2.00000 212 -2.2636 2.00000 213 -2.2600 2.00000 214 -2.2359 2.00000 215 -2.1786 2.00000 216 -2.1710 2.00000 217 -2.1676 2.00000 218 -2.1103 2.00000 219 -2.0025 2.00000 220 -1.9892 2.00000 221 -1.9854 2.00000 222 -1.8981 2.00000 223 -1.8812 2.00000 224 -1.8153 2.00000 225 -1.7576 2.00000 226 -1.7554 2.00000 227 -1.7306 2.00000 228 -1.6888 2.00000 229 -1.6080 2.00000 230 -1.5934 2.00000 231 -1.5770 2.00000 232 -1.5330 2.00000 233 -1.4834 2.00000 234 -1.4793 2.00000 235 -1.4622 2.00000 236 -1.3957 2.00000 237 -1.3124 2.00000 238 -1.3007 2.00000 239 -1.2501 2.00000 240 -1.2202 2.00000 241 -1.2177 2.00000 242 -1.2143 2.00000 243 -1.2024 2.00000 244 -1.1947 2.00000 245 -1.1729 2.00000 246 -1.1308 2.00000 247 -1.1233 2.00000 248 -1.1176 2.00000 249 -1.0939 2.00000 250 -1.0721 2.00000 251 -1.0458 2.00000 252 -1.0350 2.00000 253 -1.0092 2.00000 254 -0.9823 2.00000 255 -0.9611 2.00000 256 -0.9480 2.00000 257 -0.9448 2.00000 258 -0.9212 2.00000 259 -0.9013 2.00000 260 -0.8806 2.00000 261 -0.8805 2.00000 262 -0.8572 2.00000 263 -0.8377 2.00000 264 -0.8339 2.00000 265 -0.8337 2.00000 266 -0.8123 2.00000 267 -0.7666 2.00000 268 -0.7613 2.00000 269 -0.7471 2.00000 270 -0.7365 2.00000 271 -0.7137 2.00000 272 -0.6961 2.00000 273 -0.6526 2.00000 274 -0.6513 2.00000 275 -0.6032 2.00000 276 -0.5873 2.00000 277 -0.5702 2.00000 278 -0.5439 2.00000 279 -0.3559 2.00000 280 -0.3441 2.00000 281 4.6636 0.00000 282 5.8254 0.00000 283 6.0014 0.00000 284 6.3874 0.00000 285 6.4229 0.00000 286 6.5814 0.00000 287 6.6770 0.00000 288 6.6978 0.00000 289 6.8255 0.00000 290 6.9142 0.00000 291 7.0329 0.00000 292 7.1019 0.00000 293 7.1090 0.00000 294 7.1922 0.00000 295 7.2688 0.00000 296 7.2860 0.00000 297 7.3124 0.00000 298 7.4307 0.00000 299 7.4889 0.00000 300 7.6315 0.00000 301 7.6640 0.00000 302 7.6943 0.00000 303 7.7161 0.00000 304 7.7276 0.00000 305 7.7974 0.00000 306 7.8357 0.00000 307 7.8399 0.00000 308 7.8713 0.00000 309 7.9143 0.00000 310 7.9554 0.00000 311 7.9836 0.00000 312 7.9945 0.00000 313 8.0895 0.00000 314 8.1029 0.00000 315 8.1351 0.00000 316 8.1401 0.00000 317 8.1887 0.00000 318 8.2020 0.00000 319 8.2169 0.00000 320 8.2302 0.00000 321 8.2436 0.00000 322 8.2867 0.00000 323 8.3046 0.00000 324 8.3399 0.00000 325 8.4547 0.00000 326 8.4569 0.00000 327 8.5223 0.00000 328 8.5432 0.00000 329 8.5766 0.00000 330 8.6110 0.00000 331 8.6273 0.00000 332 8.6532 0.00000 333 8.6889 0.00000 334 8.7102 0.00000 335 8.7114 0.00000 336 8.7473 0.00000 337 8.7747 0.00000 338 8.8162 0.00000 339 8.8466 0.00000 340 8.8506 0.00000 341 8.8629 0.00000 342 8.8952 0.00000 343 8.9263 0.00000 344 8.9872 0.00000 345 9.0216 0.00000 346 9.0502 0.00000 347 9.0521 0.00000 348 9.0705 0.00000 349 9.1029 0.00000 350 9.1711 0.00000 351 9.2053 0.00000 352 9.2522 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1044 2.00000 2 -28.1044 2.00000 3 -27.7392 2.00000 4 -27.7392 2.00000 5 -27.5845 2.00000 6 -27.5845 2.00000 7 -27.5765 2.00000 8 -27.5765 2.00000 9 -23.4726 2.00000 10 -23.4641 2.00000 11 -23.4140 2.00000 12 -23.4086 2.00000 13 -23.1547 2.00000 14 -23.1466 2.00000 15 -23.0826 2.00000 16 -23.0783 2.00000 17 -20.0139 2.00000 18 -19.9772 2.00000 19 -19.8441 2.00000 20 -19.7981 2.00000 21 -19.7409 2.00000 22 -19.7266 2.00000 23 -19.7159 2.00000 24 -19.7094 2.00000 25 -19.7005 2.00000 26 -19.6854 2.00000 27 -19.6292 2.00000 28 -19.6271 2.00000 29 -19.5709 2.00000 30 -19.5522 2.00000 31 -19.5354 2.00000 32 -19.5340 2.00000 33 -19.5096 2.00000 34 -19.4905 2.00000 35 -19.4786 2.00000 36 -19.4784 2.00000 37 -19.2928 2.00000 38 -19.2650 2.00000 39 -19.2242 2.00000 40 -19.2188 2.00000 41 -19.2094 2.00000 42 -19.1998 2.00000 43 -19.1961 2.00000 44 -19.1818 2.00000 45 -19.1746 2.00000 46 -19.1744 2.00000 47 -19.1103 2.00000 48 -19.1001 2.00000 49 -19.0871 2.00000 50 -19.0588 2.00000 51 -19.0143 2.00000 52 -18.9665 2.00000 53 -18.9636 2.00000 54 -18.9541 2.00000 55 -18.9134 2.00000 56 -18.8921 2.00000 57 -18.8912 2.00000 58 -18.8889 2.00000 59 -18.8679 2.00000 60 -18.8488 2.00000 61 -18.8040 2.00000 62 -18.7812 2.00000 63 -13.4121 2.00000 64 -13.4120 2.00000 65 -12.9471 2.00000 66 -12.9462 2.00000 67 -12.8368 2.00000 68 -12.8364 2.00000 69 -12.7086 2.00000 70 -12.7082 2.00000 71 -11.6194 2.00000 72 -11.6190 2.00000 73 -11.6038 2.00000 74 -11.6031 2.00000 75 -11.5738 2.00000 76 -11.5736 2.00000 77 -11.2735 2.00000 78 -11.2735 2.00000 79 -11.2469 2.00000 80 -11.2460 2.00000 81 -11.2316 2.00000 82 -11.2308 2.00000 83 -11.1718 2.00000 84 -11.1716 2.00000 85 -11.1302 2.00000 86 -11.1302 2.00000 87 -11.1016 2.00000 88 -11.1015 2.00000 89 -11.0779 2.00000 90 -11.0776 2.00000 91 -11.0731 2.00000 92 -11.0730 2.00000 93 -11.0586 2.00000 94 -11.0586 2.00000 95 -9.4634 2.00000 96 -9.3557 2.00000 97 -9.2668 2.00000 98 -9.1432 2.00000 99 -9.0671 2.00000 100 -8.9576 2.00000 101 -8.8308 2.00000 102 -8.7175 2.00000 103 -8.0209 2.00000 104 -7.9090 2.00000 105 -7.7888 2.00000 106 -7.7006 2.00000 107 -7.6728 2.00000 108 -7.6585 2.00000 109 -7.5903 2.00000 110 -7.5889 2.00000 111 -7.4795 2.00000 112 -7.4778 2.00000 113 -7.4514 2.00000 114 -7.4369 2.00000 115 -7.4050 2.00000 116 -7.4010 2.00000 117 -7.3739 2.00000 118 -7.3467 2.00000 119 -7.3208 2.00000 120 -7.3151 2.00000 121 -7.2737 2.00000 122 -7.2485 2.00000 123 -7.1960 2.00000 124 -7.0995 2.00000 125 -7.0841 2.00000 126 -7.0157 2.00000 127 -6.9731 2.00000 128 -6.9402 2.00000 129 -6.7512 2.00000 130 -6.7328 2.00000 131 -6.7060 2.00000 132 -6.6371 2.00000 133 -6.6244 2.00000 134 -6.5952 2.00000 135 -6.5549 2.00000 136 -6.5123 2.00000 137 -6.4587 2.00000 138 -6.4309 2.00000 139 -6.3561 2.00000 140 -6.2850 2.00000 141 -6.2530 2.00000 142 -6.2276 2.00000 143 -6.1106 2.00000 144 -6.1069 2.00000 145 -5.9964 2.00000 146 -5.9722 2.00000 147 -5.7679 2.00000 148 -5.7431 2.00000 149 -5.2941 2.00000 150 -5.2748 2.00000 151 -5.1408 2.00000 152 -5.0756 2.00000 153 -5.0511 2.00000 154 -5.0094 2.00000 155 -4.8552 2.00000 156 -4.8443 2.00000 157 -4.7365 2.00000 158 -4.7083 2.00000 159 -4.5821 2.00000 160 -4.5395 2.00000 161 -4.4358 2.00000 162 -4.4243 2.00000 163 -4.3677 2.00000 164 -4.3556 2.00000 165 -4.3207 2.00000 166 -4.3175 2.00000 167 -4.1457 2.00000 168 -4.1296 2.00000 169 -3.7937 2.00000 170 -3.7577 2.00000 171 -3.6966 2.00000 172 -3.6322 2.00000 173 -3.6043 2.00000 174 -3.5878 2.00000 175 -3.5783 2.00000 176 -3.5596 2.00000 177 -3.4865 2.00000 178 -3.4861 2.00000 179 -3.4369 2.00000 180 -3.4260 2.00000 181 -3.3381 2.00000 182 -3.3315 2.00000 183 -3.2799 2.00000 184 -3.2710 2.00000 185 -3.2150 2.00000 186 -3.2066 2.00000 187 -3.1982 2.00000 188 -3.1744 2.00000 189 -3.1445 2.00000 190 -3.1429 2.00000 191 -3.0637 2.00000 192 -2.9844 2.00000 193 -2.9777 2.00000 194 -2.9396 2.00000 195 -2.9329 2.00000 196 -2.9155 2.00000 197 -2.8901 2.00000 198 -2.8562 2.00000 199 -2.8212 2.00000 200 -2.7773 2.00000 201 -2.7358 2.00000 202 -2.7186 2.00000 203 -2.6165 2.00000 204 -2.6075 2.00000 205 -2.5961 2.00000 206 -2.5896 2.00000 207 -2.5513 2.00000 208 -2.5377 2.00000 209 -2.4203 2.00000 210 -2.3885 2.00000 211 -2.2973 2.00000 212 -2.2902 2.00000 213 -2.2308 2.00000 214 -2.2181 2.00000 215 -2.1860 2.00000 216 -2.1763 2.00000 217 -2.1704 2.00000 218 -2.0973 2.00000 219 -2.0836 2.00000 220 -2.0155 2.00000 221 -1.8954 2.00000 222 -1.8874 2.00000 223 -1.8834 2.00000 224 -1.8374 2.00000 225 -1.7662 2.00000 226 -1.7614 2.00000 227 -1.7186 2.00000 228 -1.7069 2.00000 229 -1.5990 2.00000 230 -1.5889 2.00000 231 -1.5794 2.00000 232 -1.5138 2.00000 233 -1.5095 2.00000 234 -1.4637 2.00000 235 -1.4307 2.00000 236 -1.4212 2.00000 237 -1.3175 2.00000 238 -1.2680 2.00000 239 -1.2501 2.00000 240 -1.2451 2.00000 241 -1.2311 2.00000 242 -1.2091 2.00000 243 -1.1971 2.00000 244 -1.1827 2.00000 245 -1.1709 2.00000 246 -1.1541 2.00000 247 -1.1149 2.00000 248 -1.1095 2.00000 249 -1.1088 2.00000 250 -1.0877 2.00000 251 -1.0369 2.00000 252 -1.0227 2.00000 253 -1.0031 2.00000 254 -0.9904 2.00000 255 -0.9851 2.00000 256 -0.9687 2.00000 257 -0.9405 2.00000 258 -0.9143 2.00000 259 -0.9048 2.00000 260 -0.8845 2.00000 261 -0.8656 2.00000 262 -0.8436 2.00000 263 -0.8298 2.00000 264 -0.8199 2.00000 265 -0.8056 2.00000 266 -0.8001 2.00000 267 -0.7858 2.00000 268 -0.7743 2.00000 269 -0.7689 2.00000 270 -0.7413 2.00000 271 -0.7074 2.00000 272 -0.7052 2.00000 273 -0.6769 2.00000 274 -0.6519 2.00000 275 -0.6114 2.00000 276 -0.5658 2.00000 277 -0.5643 2.00000 278 -0.5294 2.00000 279 -0.3630 2.00000 280 -0.3545 2.00000 281 5.0246 0.00000 282 5.1885 0.00000 283 6.1181 0.00000 284 6.2295 0.00000 285 6.5593 0.00000 286 6.6079 0.00000 287 6.6474 0.00000 288 6.6984 0.00000 289 6.8847 0.00000 290 6.9368 0.00000 291 7.1325 0.00000 292 7.1380 0.00000 293 7.2372 0.00000 294 7.2431 0.00000 295 7.2995 0.00000 296 7.3111 0.00000 297 7.3747 0.00000 298 7.4885 0.00000 299 7.5047 0.00000 300 7.5430 0.00000 301 7.6600 0.00000 302 7.6757 0.00000 303 7.6929 0.00000 304 7.7379 0.00000 305 7.7660 0.00000 306 7.7817 0.00000 307 7.8586 0.00000 308 7.8790 0.00000 309 7.8833 0.00000 310 7.8972 0.00000 311 7.9296 0.00000 312 8.0026 0.00000 313 8.0383 0.00000 314 8.0883 0.00000 315 8.0953 0.00000 316 8.1264 0.00000 317 8.1598 0.00000 318 8.1653 0.00000 319 8.2283 0.00000 320 8.2575 0.00000 321 8.2747 0.00000 322 8.3058 0.00000 323 8.3647 0.00000 324 8.3967 0.00000 325 8.4243 0.00000 326 8.4564 0.00000 327 8.4901 0.00000 328 8.4901 0.00000 329 8.5224 0.00000 330 8.5529 0.00000 331 8.5968 0.00000 332 8.6304 0.00000 333 8.6469 0.00000 334 8.6694 0.00000 335 8.7110 0.00000 336 8.7200 0.00000 337 8.7526 0.00000 338 8.7987 0.00000 339 8.8667 0.00000 340 8.8710 0.00000 341 8.9339 0.00000 342 8.9477 0.00000 343 8.9632 0.00000 344 8.9926 0.00000 345 9.0094 0.00000 346 9.0235 0.00000 347 9.0862 0.00000 348 9.1628 0.00000 349 9.1662 0.00000 350 9.1674 0.00000 351 9.1825 0.00000 352 9.2196 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1044 2.00000 2 -28.1044 2.00000 3 -27.7392 2.00000 4 -27.7392 2.00000 5 -27.5845 2.00000 6 -27.5844 2.00000 7 -27.5766 2.00000 8 -27.5765 2.00000 9 -23.4717 2.00000 10 -23.4649 2.00000 11 -23.4150 2.00000 12 -23.4077 2.00000 13 -23.1552 2.00000 14 -23.1461 2.00000 15 -23.0821 2.00000 16 -23.0790 2.00000 17 -20.0141 2.00000 18 -19.9774 2.00000 19 -19.8436 2.00000 20 -19.7959 2.00000 21 -19.7284 2.00000 22 -19.7267 2.00000 23 -19.7243 2.00000 24 -19.7165 2.00000 25 -19.7122 2.00000 26 -19.6712 2.00000 27 -19.6328 2.00000 28 -19.6287 2.00000 29 -19.5693 2.00000 30 -19.5498 2.00000 31 -19.5385 2.00000 32 -19.5317 2.00000 33 -19.5125 2.00000 34 -19.4876 2.00000 35 -19.4801 2.00000 36 -19.4776 2.00000 37 -19.2892 2.00000 38 -19.2663 2.00000 39 -19.2268 2.00000 40 -19.2186 2.00000 41 -19.2158 2.00000 42 -19.2032 2.00000 43 -19.1899 2.00000 44 -19.1845 2.00000 45 -19.1746 2.00000 46 -19.1720 2.00000 47 -19.1037 2.00000 48 -19.0985 2.00000 49 -19.0830 2.00000 50 -19.0674 2.00000 51 -19.0156 2.00000 52 -18.9663 2.00000 53 -18.9633 2.00000 54 -18.9543 2.00000 55 -18.9139 2.00000 56 -18.8912 2.00000 57 -18.8903 2.00000 58 -18.8901 2.00000 59 -18.8674 2.00000 60 -18.8489 2.00000 61 -18.8041 2.00000 62 -18.7814 2.00000 63 -13.4127 2.00000 64 -13.4113 2.00000 65 -12.9480 2.00000 66 -12.9453 2.00000 67 -12.8375 2.00000 68 -12.8354 2.00000 69 -12.7110 2.00000 70 -12.7059 2.00000 71 -11.6197 2.00000 72 -11.6189 2.00000 73 -11.6036 2.00000 74 -11.6033 2.00000 75 -11.5739 2.00000 76 -11.5735 2.00000 77 -11.2738 2.00000 78 -11.2732 2.00000 79 -11.2475 2.00000 80 -11.2448 2.00000 81 -11.2318 2.00000 82 -11.2315 2.00000 83 -11.1761 2.00000 84 -11.1670 2.00000 85 -11.1327 2.00000 86 -11.1287 2.00000 87 -11.1040 2.00000 88 -11.0993 2.00000 89 -11.0796 2.00000 90 -11.0746 2.00000 91 -11.0742 2.00000 92 -11.0730 2.00000 93 -11.0587 2.00000 94 -11.0585 2.00000 95 -9.4840 2.00000 96 -9.2939 2.00000 97 -9.2726 2.00000 98 -9.1321 2.00000 99 -9.1193 2.00000 100 -8.9288 2.00000 101 -8.9071 2.00000 102 -8.6570 2.00000 103 -8.0214 2.00000 104 -7.9141 2.00000 105 -7.7715 2.00000 106 -7.7201 2.00000 107 -7.6936 2.00000 108 -7.6508 2.00000 109 -7.6251 2.00000 110 -7.5408 2.00000 111 -7.4887 2.00000 112 -7.4618 2.00000 113 -7.4599 2.00000 114 -7.4249 2.00000 115 -7.4246 2.00000 116 -7.3827 2.00000 117 -7.3729 2.00000 118 -7.3271 2.00000 119 -7.3084 2.00000 120 -7.2937 2.00000 121 -7.2886 2.00000 122 -7.2799 2.00000 123 -7.2346 2.00000 124 -7.1125 2.00000 125 -7.0503 2.00000 126 -6.9981 2.00000 127 -6.9827 2.00000 128 -6.9062 2.00000 129 -6.8143 2.00000 130 -6.7894 2.00000 131 -6.6345 2.00000 132 -6.6299 2.00000 133 -6.6126 2.00000 134 -6.5865 2.00000 135 -6.5616 2.00000 136 -6.5215 2.00000 137 -6.4627 2.00000 138 -6.4366 2.00000 139 -6.3649 2.00000 140 -6.2792 2.00000 141 -6.2504 2.00000 142 -6.2210 2.00000 143 -6.1186 2.00000 144 -6.1023 2.00000 145 -6.0064 2.00000 146 -5.9590 2.00000 147 -5.7582 2.00000 148 -5.7544 2.00000 149 -5.3170 2.00000 150 -5.2267 2.00000 151 -5.1657 2.00000 152 -5.0786 2.00000 153 -5.0399 2.00000 154 -5.0161 2.00000 155 -4.8885 2.00000 156 -4.8125 2.00000 157 -4.7466 2.00000 158 -4.6783 2.00000 159 -4.5796 2.00000 160 -4.5607 2.00000 161 -4.4821 2.00000 162 -4.3711 2.00000 163 -4.3600 2.00000 164 -4.3436 2.00000 165 -4.3362 2.00000 166 -4.3331 2.00000 167 -4.1513 2.00000 168 -4.1263 2.00000 169 -3.8114 2.00000 170 -3.7289 2.00000 171 -3.7237 2.00000 172 -3.6241 2.00000 173 -3.6130 2.00000 174 -3.5997 2.00000 175 -3.5575 2.00000 176 -3.5236 2.00000 177 -3.5212 2.00000 178 -3.4622 2.00000 179 -3.4454 2.00000 180 -3.4268 2.00000 181 -3.3756 2.00000 182 -3.3044 2.00000 183 -3.2944 2.00000 184 -3.2716 2.00000 185 -3.2217 2.00000 186 -3.2127 2.00000 187 -3.1771 2.00000 188 -3.1735 2.00000 189 -3.1479 2.00000 190 -3.1297 2.00000 191 -3.0563 2.00000 192 -3.0157 2.00000 193 -2.9765 2.00000 194 -2.9564 2.00000 195 -2.9041 2.00000 196 -2.9018 2.00000 197 -2.8826 2.00000 198 -2.8571 2.00000 199 -2.7960 2.00000 200 -2.7754 2.00000 201 -2.7517 2.00000 202 -2.7051 2.00000 203 -2.6133 2.00000 204 -2.6122 2.00000 205 -2.6036 2.00000 206 -2.5845 2.00000 207 -2.5838 2.00000 208 -2.5180 2.00000 209 -2.4297 2.00000 210 -2.3853 2.00000 211 -2.3276 2.00000 212 -2.2551 2.00000 213 -2.2266 2.00000 214 -2.2212 2.00000 215 -2.2078 2.00000 216 -2.1772 2.00000 217 -2.1690 2.00000 218 -2.0995 2.00000 219 -1.9940 2.00000 220 -1.9853 2.00000 221 -1.9846 2.00000 222 -1.9037 2.00000 223 -1.8910 2.00000 224 -1.8185 2.00000 225 -1.7755 2.00000 226 -1.7553 2.00000 227 -1.7478 2.00000 228 -1.6960 2.00000 229 -1.5960 2.00000 230 -1.5959 2.00000 231 -1.5709 2.00000 232 -1.5182 2.00000 233 -1.5029 2.00000 234 -1.4644 2.00000 235 -1.4225 2.00000 236 -1.4192 2.00000 237 -1.3169 2.00000 238 -1.2805 2.00000 239 -1.2623 2.00000 240 -1.2439 2.00000 241 -1.2405 2.00000 242 -1.2120 2.00000 243 -1.1991 2.00000 244 -1.1791 2.00000 245 -1.1742 2.00000 246 -1.1458 2.00000 247 -1.1164 2.00000 248 -1.1147 2.00000 249 -1.0801 2.00000 250 -1.0686 2.00000 251 -1.0543 2.00000 252 -1.0202 2.00000 253 -1.0012 2.00000 254 -0.9903 2.00000 255 -0.9883 2.00000 256 -0.9495 2.00000 257 -0.9332 2.00000 258 -0.9272 2.00000 259 -0.9116 2.00000 260 -0.8959 2.00000 261 -0.8659 2.00000 262 -0.8612 2.00000 263 -0.8328 2.00000 264 -0.8304 2.00000 265 -0.8299 2.00000 266 -0.7919 2.00000 267 -0.7811 2.00000 268 -0.7709 2.00000 269 -0.7491 2.00000 270 -0.7181 2.00000 271 -0.7099 2.00000 272 -0.7038 2.00000 273 -0.6705 2.00000 274 -0.6658 2.00000 275 -0.6219 2.00000 276 -0.5777 2.00000 277 -0.5594 2.00000 278 -0.5236 2.00000 279 -0.3584 2.00000 280 -0.3520 2.00000 281 5.2287 0.00000 282 5.3960 0.00000 283 5.4557 0.00000 284 6.0315 0.00000 285 6.5578 0.00000 286 6.6442 0.00000 287 6.8362 0.00000 288 6.8961 0.00000 289 6.9871 0.00000 290 7.0329 0.00000 291 7.0636 0.00000 292 7.1670 0.00000 293 7.2852 0.00000 294 7.2956 0.00000 295 7.3450 0.00000 296 7.3680 0.00000 297 7.3917 0.00000 298 7.3985 0.00000 299 7.4523 0.00000 300 7.5293 0.00000 301 7.5293 0.00000 302 7.7053 0.00000 303 7.7612 0.00000 304 7.7626 0.00000 305 7.7908 0.00000 306 7.8231 0.00000 307 7.8279 0.00000 308 7.8649 0.00000 309 7.8779 0.00000 310 7.9366 0.00000 311 7.9593 0.00000 312 8.0054 0.00000 313 8.0093 0.00000 314 8.0422 0.00000 315 8.0485 0.00000 316 8.1113 0.00000 317 8.1423 0.00000 318 8.1554 0.00000 319 8.1787 0.00000 320 8.2147 0.00000 321 8.2205 0.00000 322 8.3227 0.00000 323 8.3809 0.00000 324 8.3963 0.00000 325 8.4360 0.00000 326 8.4631 0.00000 327 8.4877 0.00000 328 8.5047 0.00000 329 8.5114 0.00000 330 8.5661 0.00000 331 8.6414 0.00000 332 8.6440 0.00000 333 8.6514 0.00000 334 8.6950 0.00000 335 8.7095 0.00000 336 8.7375 0.00000 337 8.7544 0.00000 338 8.7725 0.00000 339 8.8352 0.00000 340 8.8429 0.00000 341 8.8589 0.00000 342 8.8691 0.00000 343 8.9136 0.00000 344 8.9999 0.00000 345 9.0093 0.00000 346 9.0154 0.00000 347 9.0350 0.00000 348 9.1532 0.00000 349 9.1717 0.00000 350 9.1914 0.00000 351 9.2273 0.00000 352 9.2275 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1044 2.00000 2 -28.1044 2.00000 3 -27.7393 2.00000 4 -27.7392 2.00000 5 -27.5845 2.00000 6 -27.5844 2.00000 7 -27.5766 2.00000 8 -27.5765 2.00000 9 -23.4731 2.00000 10 -23.4629 2.00000 11 -23.4130 2.00000 12 -23.4093 2.00000 13 -23.1544 2.00000 14 -23.1475 2.00000 15 -23.0833 2.00000 16 -23.0779 2.00000 17 -20.0095 2.00000 18 -19.9851 2.00000 19 -19.8613 2.00000 20 -19.7754 2.00000 21 -19.7446 2.00000 22 -19.7220 2.00000 23 -19.7219 2.00000 24 -19.7149 2.00000 25 -19.6973 2.00000 26 -19.6719 2.00000 27 -19.6276 2.00000 28 -19.6256 2.00000 29 -19.5918 2.00000 30 -19.5428 2.00000 31 -19.5381 2.00000 32 -19.5227 2.00000 33 -19.5088 2.00000 34 -19.4930 2.00000 35 -19.4797 2.00000 36 -19.4780 2.00000 37 -19.2920 2.00000 38 -19.2616 2.00000 39 -19.2225 2.00000 40 -19.2161 2.00000 41 -19.2107 2.00000 42 -19.1980 2.00000 43 -19.1949 2.00000 44 -19.1790 2.00000 45 -19.1789 2.00000 46 -19.1686 2.00000 47 -19.1112 2.00000 48 -19.1051 2.00000 49 -19.0955 2.00000 50 -19.0568 2.00000 51 -19.0126 2.00000 52 -18.9665 2.00000 53 -18.9665 2.00000 54 -18.9560 2.00000 55 -18.9131 2.00000 56 -18.8928 2.00000 57 -18.8927 2.00000 58 -18.8907 2.00000 59 -18.8680 2.00000 60 -18.8473 2.00000 61 -18.8039 2.00000 62 -18.7811 2.00000 63 -13.4157 2.00000 64 -13.4150 2.00000 65 -12.9421 2.00000 66 -12.9401 2.00000 67 -12.8377 2.00000 68 -12.8341 2.00000 69 -12.7114 2.00000 70 -12.7051 2.00000 71 -11.6200 2.00000 72 -11.6193 2.00000 73 -11.6047 2.00000 74 -11.6029 2.00000 75 -11.5764 2.00000 76 -11.5758 2.00000 77 -11.2747 2.00000 78 -11.2741 2.00000 79 -11.2484 2.00000 80 -11.2435 2.00000 81 -11.2321 2.00000 82 -11.2305 2.00000 83 -11.1771 2.00000 84 -11.1687 2.00000 85 -11.1332 2.00000 86 -11.1271 2.00000 87 -11.1037 2.00000 88 -11.0994 2.00000 89 -11.0782 2.00000 90 -11.0749 2.00000 91 -11.0744 2.00000 92 -11.0736 2.00000 93 -11.0588 2.00000 94 -11.0574 2.00000 95 -9.4205 2.00000 96 -9.2368 2.00000 97 -9.2237 2.00000 98 -9.2123 2.00000 99 -9.0412 2.00000 100 -8.9846 2.00000 101 -8.9433 2.00000 102 -8.7754 2.00000 103 -8.0051 2.00000 104 -7.9469 2.00000 105 -7.8715 2.00000 106 -7.6934 2.00000 107 -7.6915 2.00000 108 -7.6651 2.00000 109 -7.5439 2.00000 110 -7.5227 2.00000 111 -7.5107 2.00000 112 -7.4850 2.00000 113 -7.4652 2.00000 114 -7.4510 2.00000 115 -7.4486 2.00000 116 -7.4120 2.00000 117 -7.3796 2.00000 118 -7.3512 2.00000 119 -7.3195 2.00000 120 -7.3029 2.00000 121 -7.2172 2.00000 122 -7.2101 2.00000 123 -7.2064 2.00000 124 -7.1297 2.00000 125 -7.0862 2.00000 126 -6.9678 2.00000 127 -6.9123 2.00000 128 -6.9053 2.00000 129 -6.7738 2.00000 130 -6.7435 2.00000 131 -6.6976 2.00000 132 -6.6596 2.00000 133 -6.5890 2.00000 134 -6.5823 2.00000 135 -6.5722 2.00000 136 -6.5105 2.00000 137 -6.3994 2.00000 138 -6.3632 2.00000 139 -6.3581 2.00000 140 -6.3190 2.00000 141 -6.3095 2.00000 142 -6.1814 2.00000 143 -6.1787 2.00000 144 -6.1490 2.00000 145 -5.9834 2.00000 146 -5.9755 2.00000 147 -5.7680 2.00000 148 -5.7274 2.00000 149 -5.3209 2.00000 150 -5.2393 2.00000 151 -5.0903 2.00000 152 -5.0833 2.00000 153 -5.0221 2.00000 154 -5.0100 2.00000 155 -4.9313 2.00000 156 -4.8207 2.00000 157 -4.7760 2.00000 158 -4.6567 2.00000 159 -4.5275 2.00000 160 -4.4970 2.00000 161 -4.4851 2.00000 162 -4.4526 2.00000 163 -4.3995 2.00000 164 -4.3655 2.00000 165 -4.3382 2.00000 166 -4.3185 2.00000 167 -4.2037 2.00000 168 -4.1866 2.00000 169 -3.7857 2.00000 170 -3.7682 2.00000 171 -3.7427 2.00000 172 -3.6311 2.00000 173 -3.6221 2.00000 174 -3.5759 2.00000 175 -3.4951 2.00000 176 -3.4730 2.00000 177 -3.4225 2.00000 178 -3.4174 2.00000 179 -3.3875 2.00000 180 -3.3678 2.00000 181 -3.3519 2.00000 182 -3.2884 2.00000 183 -3.2690 2.00000 184 -3.2205 2.00000 185 -3.2070 2.00000 186 -3.1888 2.00000 187 -3.1840 2.00000 188 -3.1716 2.00000 189 -3.1358 2.00000 190 -3.1021 2.00000 191 -3.0975 2.00000 192 -3.0883 2.00000 193 -2.9838 2.00000 194 -2.9831 2.00000 195 -2.9817 2.00000 196 -2.9040 2.00000 197 -2.8961 2.00000 198 -2.8764 2.00000 199 -2.8611 2.00000 200 -2.8142 2.00000 201 -2.7595 2.00000 202 -2.6903 2.00000 203 -2.6615 2.00000 204 -2.6521 2.00000 205 -2.6417 2.00000 206 -2.6364 2.00000 207 -2.5869 2.00000 208 -2.5675 2.00000 209 -2.4042 2.00000 210 -2.3841 2.00000 211 -2.3166 2.00000 212 -2.2478 2.00000 213 -2.2455 2.00000 214 -2.2448 2.00000 215 -2.2068 2.00000 216 -2.1865 2.00000 217 -2.1457 2.00000 218 -2.0164 2.00000 219 -1.9729 2.00000 220 -1.9667 2.00000 221 -1.8942 2.00000 222 -1.8882 2.00000 223 -1.8795 2.00000 224 -1.8434 2.00000 225 -1.7502 2.00000 226 -1.7366 2.00000 227 -1.7341 2.00000 228 -1.7271 2.00000 229 -1.5683 2.00000 230 -1.5589 2.00000 231 -1.5513 2.00000 232 -1.5277 2.00000 233 -1.5230 2.00000 234 -1.5215 2.00000 235 -1.4593 2.00000 236 -1.4336 2.00000 237 -1.3146 2.00000 238 -1.2948 2.00000 239 -1.2681 2.00000 240 -1.2171 2.00000 241 -1.2042 2.00000 242 -1.2018 2.00000 243 -1.1961 2.00000 244 -1.1796 2.00000 245 -1.1705 2.00000 246 -1.1366 2.00000 247 -1.1318 2.00000 248 -1.1044 2.00000 249 -1.0726 2.00000 250 -1.0582 2.00000 251 -1.0450 2.00000 252 -1.0407 2.00000 253 -0.9971 2.00000 254 -0.9850 2.00000 255 -0.9815 2.00000 256 -0.9550 2.00000 257 -0.9494 2.00000 258 -0.9266 2.00000 259 -0.9239 2.00000 260 -0.9081 2.00000 261 -0.8923 2.00000 262 -0.8683 2.00000 263 -0.8578 2.00000 264 -0.8360 2.00000 265 -0.8306 2.00000 266 -0.8088 2.00000 267 -0.7878 2.00000 268 -0.7814 2.00000 269 -0.7640 2.00000 270 -0.7596 2.00000 271 -0.7384 2.00000 272 -0.6923 2.00000 273 -0.6621 2.00000 274 -0.6510 2.00000 275 -0.6140 2.00000 276 -0.5789 2.00000 277 -0.5738 2.00000 278 -0.5408 2.00000 279 -0.3611 2.00000 280 -0.3339 2.00000 281 5.2556 0.00000 282 5.4499 0.00000 283 6.2352 0.00000 284 6.2361 0.00000 285 6.3092 0.00000 286 6.4811 0.00000 287 6.7568 0.00000 288 6.7830 0.00000 289 6.8060 0.00000 290 6.8659 0.00000 291 6.9679 0.00000 292 7.0212 0.00000 293 7.0572 0.00000 294 7.1414 0.00000 295 7.2429 0.00000 296 7.2652 0.00000 297 7.3312 0.00000 298 7.3480 0.00000 299 7.3669 0.00000 300 7.5437 0.00000 301 7.6021 0.00000 302 7.6481 0.00000 303 7.6794 0.00000 304 7.7435 0.00000 305 7.7617 0.00000 306 7.7961 0.00000 307 7.8353 0.00000 308 7.8444 0.00000 309 7.9696 0.00000 310 7.9903 0.00000 311 7.9911 0.00000 312 8.0420 0.00000 313 8.0566 0.00000 314 8.0670 0.00000 315 8.0977 0.00000 316 8.1326 0.00000 317 8.1938 0.00000 318 8.2331 0.00000 319 8.2383 0.00000 320 8.2833 0.00000 321 8.2910 0.00000 322 8.3122 0.00000 323 8.4270 0.00000 324 8.4472 0.00000 325 8.4493 0.00000 326 8.4673 0.00000 327 8.5163 0.00000 328 8.5765 0.00000 329 8.6003 0.00000 330 8.6415 0.00000 331 8.6644 0.00000 332 8.7079 0.00000 333 8.7513 0.00000 334 8.7665 0.00000 335 8.8147 0.00000 336 8.8202 0.00000 337 8.8383 0.00000 338 8.8432 0.00000 339 8.8583 0.00000 340 8.8788 0.00000 341 8.8965 0.00000 342 8.9079 0.00000 343 8.9269 0.00000 344 8.9332 0.00000 345 9.0067 0.00000 346 9.0522 0.00000 347 9.0612 0.00000 348 9.0749 0.00000 349 9.1066 0.00000 350 9.1104 0.00000 351 9.1684 0.00000 352 9.2087 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1044 2.00000 2 -28.1044 2.00000 3 -27.7392 2.00000 4 -27.7392 2.00000 5 -27.5844 2.00000 6 -27.5844 2.00000 7 -27.5765 2.00000 8 -27.5765 2.00000 9 -23.4723 2.00000 10 -23.4638 2.00000 11 -23.4140 2.00000 12 -23.4084 2.00000 13 -23.1550 2.00000 14 -23.1470 2.00000 15 -23.0828 2.00000 16 -23.0785 2.00000 17 -20.0096 2.00000 18 -19.9852 2.00000 19 -19.8615 2.00000 20 -19.7771 2.00000 21 -19.7356 2.00000 22 -19.7280 2.00000 23 -19.7150 2.00000 24 -19.7130 2.00000 25 -19.7046 2.00000 26 -19.6763 2.00000 27 -19.6313 2.00000 28 -19.6270 2.00000 29 -19.5855 2.00000 30 -19.5424 2.00000 31 -19.5362 2.00000 32 -19.5278 2.00000 33 -19.5110 2.00000 34 -19.4891 2.00000 35 -19.4789 2.00000 36 -19.4786 2.00000 37 -19.2885 2.00000 38 -19.2644 2.00000 39 -19.2246 2.00000 40 -19.2178 2.00000 41 -19.2102 2.00000 42 -19.1992 2.00000 43 -19.1959 2.00000 44 -19.1808 2.00000 45 -19.1765 2.00000 46 -19.1695 2.00000 47 -19.1076 2.00000 48 -19.1002 2.00000 49 -19.0919 2.00000 50 -19.0652 2.00000 51 -19.0135 2.00000 52 -18.9669 2.00000 53 -18.9652 2.00000 54 -18.9566 2.00000 55 -18.9136 2.00000 56 -18.8931 2.00000 57 -18.8923 2.00000 58 -18.8905 2.00000 59 -18.8674 2.00000 60 -18.8478 2.00000 61 -18.8039 2.00000 62 -18.7814 2.00000 63 -13.4154 2.00000 64 -13.4152 2.00000 65 -12.9414 2.00000 66 -12.9407 2.00000 67 -12.8361 2.00000 68 -12.8358 2.00000 69 -12.7081 2.00000 70 -12.7080 2.00000 71 -11.6199 2.00000 72 -11.6196 2.00000 73 -11.6041 2.00000 74 -11.6034 2.00000 75 -11.5762 2.00000 76 -11.5760 2.00000 77 -11.2745 2.00000 78 -11.2744 2.00000 79 -11.2469 2.00000 80 -11.2460 2.00000 81 -11.2315 2.00000 82 -11.2307 2.00000 83 -11.1730 2.00000 84 -11.1728 2.00000 85 -11.1302 2.00000 86 -11.1301 2.00000 87 -11.1015 2.00000 88 -11.1014 2.00000 89 -11.0770 2.00000 90 -11.0768 2.00000 91 -11.0737 2.00000 92 -11.0737 2.00000 93 -11.0581 2.00000 94 -11.0580 2.00000 95 -9.4228 2.00000 96 -9.2339 2.00000 97 -9.2193 2.00000 98 -9.2041 2.00000 99 -9.0443 2.00000 100 -8.9967 2.00000 101 -8.9482 2.00000 102 -8.7680 2.00000 103 -8.0055 2.00000 104 -7.9457 2.00000 105 -7.8742 2.00000 106 -7.7029 2.00000 107 -7.6907 2.00000 108 -7.6353 2.00000 109 -7.5810 2.00000 110 -7.5410 2.00000 111 -7.5147 2.00000 112 -7.4797 2.00000 113 -7.4678 2.00000 114 -7.4402 2.00000 115 -7.4171 2.00000 116 -7.4026 2.00000 117 -7.3840 2.00000 118 -7.3390 2.00000 119 -7.3256 2.00000 120 -7.2909 2.00000 121 -7.2283 2.00000 122 -7.2099 2.00000 123 -7.2070 2.00000 124 -7.1484 2.00000 125 -7.0923 2.00000 126 -6.9596 2.00000 127 -6.9036 2.00000 128 -6.9024 2.00000 129 -6.7706 2.00000 130 -6.7550 2.00000 131 -6.7178 2.00000 132 -6.6695 2.00000 133 -6.5755 2.00000 134 -6.5749 2.00000 135 -6.5677 2.00000 136 -6.5314 2.00000 137 -6.3825 2.00000 138 -6.3691 2.00000 139 -6.3288 2.00000 140 -6.3281 2.00000 141 -6.3138 2.00000 142 -6.1797 2.00000 143 -6.1723 2.00000 144 -6.1653 2.00000 145 -5.9871 2.00000 146 -5.9698 2.00000 147 -5.7571 2.00000 148 -5.7388 2.00000 149 -5.2920 2.00000 150 -5.2536 2.00000 151 -5.1049 2.00000 152 -5.0842 2.00000 153 -5.0298 2.00000 154 -5.0162 2.00000 155 -4.8801 2.00000 156 -4.8756 2.00000 157 -4.7230 2.00000 158 -4.7026 2.00000 159 -4.5242 2.00000 160 -4.5056 2.00000 161 -4.4548 2.00000 162 -4.4396 2.00000 163 -4.4010 2.00000 164 -4.3883 2.00000 165 -4.3441 2.00000 166 -4.3252 2.00000 167 -4.2118 2.00000 168 -4.1836 2.00000 169 -3.7923 2.00000 170 -3.7687 2.00000 171 -3.7261 2.00000 172 -3.6331 2.00000 173 -3.6070 2.00000 174 -3.5873 2.00000 175 -3.5031 2.00000 176 -3.4668 2.00000 177 -3.4223 2.00000 178 -3.4213 2.00000 179 -3.3807 2.00000 180 -3.3802 2.00000 181 -3.3549 2.00000 182 -3.2833 2.00000 183 -3.2641 2.00000 184 -3.2346 2.00000 185 -3.2102 2.00000 186 -3.1808 2.00000 187 -3.1740 2.00000 188 -3.1660 2.00000 189 -3.1374 2.00000 190 -3.1055 2.00000 191 -3.1000 2.00000 192 -3.0747 2.00000 193 -2.9991 2.00000 194 -2.9644 2.00000 195 -2.9596 2.00000 196 -2.9069 2.00000 197 -2.8860 2.00000 198 -2.8597 2.00000 199 -2.8382 2.00000 200 -2.8185 2.00000 201 -2.7720 2.00000 202 -2.7595 2.00000 203 -2.6627 2.00000 204 -2.6583 2.00000 205 -2.6353 2.00000 206 -2.6142 2.00000 207 -2.5914 2.00000 208 -2.5782 2.00000 209 -2.3963 2.00000 210 -2.3730 2.00000 211 -2.3127 2.00000 212 -2.2661 2.00000 213 -2.2520 2.00000 214 -2.2265 2.00000 215 -2.1968 2.00000 216 -2.1862 2.00000 217 -2.1494 2.00000 218 -2.0309 2.00000 219 -1.9781 2.00000 220 -1.9621 2.00000 221 -1.9055 2.00000 222 -1.9030 2.00000 223 -1.8610 2.00000 224 -1.8398 2.00000 225 -1.7579 2.00000 226 -1.7464 2.00000 227 -1.7390 2.00000 228 -1.7341 2.00000 229 -1.5590 2.00000 230 -1.5584 2.00000 231 -1.5467 2.00000 232 -1.5430 2.00000 233 -1.5195 2.00000 234 -1.5086 2.00000 235 -1.4436 2.00000 236 -1.4192 2.00000 237 -1.3144 2.00000 238 -1.3067 2.00000 239 -1.2431 2.00000 240 -1.2355 2.00000 241 -1.2279 2.00000 242 -1.2068 2.00000 243 -1.1843 2.00000 244 -1.1837 2.00000 245 -1.1686 2.00000 246 -1.1526 2.00000 247 -1.1323 2.00000 248 -1.1097 2.00000 249 -1.0659 2.00000 250 -1.0486 2.00000 251 -1.0432 2.00000 252 -1.0223 2.00000 253 -1.0210 2.00000 254 -1.0081 2.00000 255 -0.9823 2.00000 256 -0.9730 2.00000 257 -0.9642 2.00000 258 -0.8937 2.00000 259 -0.8896 2.00000 260 -0.8894 2.00000 261 -0.8645 2.00000 262 -0.8608 2.00000 263 -0.8440 2.00000 264 -0.8421 2.00000 265 -0.8200 2.00000 266 -0.8151 2.00000 267 -0.8006 2.00000 268 -0.7923 2.00000 269 -0.7775 2.00000 270 -0.7717 2.00000 271 -0.7324 2.00000 272 -0.6995 2.00000 273 -0.6823 2.00000 274 -0.6516 2.00000 275 -0.6316 2.00000 276 -0.5683 2.00000 277 -0.5663 2.00000 278 -0.5232 2.00000 279 -0.3586 2.00000 280 -0.3517 2.00000 281 5.4273 0.00000 282 5.7163 0.00000 283 5.7998 0.00000 284 5.8550 0.00000 285 6.4108 0.00000 286 6.4689 0.00000 287 6.6433 0.00000 288 6.7810 0.00000 289 6.8568 0.00000 290 6.9181 0.00000 291 7.0409 0.00000 292 7.0673 0.00000 293 7.1618 0.00000 294 7.2118 0.00000 295 7.2384 0.00000 296 7.3011 0.00000 297 7.3652 0.00000 298 7.4348 0.00000 299 7.4891 0.00000 300 7.5426 0.00000 301 7.5791 0.00000 302 7.6184 0.00000 303 7.6413 0.00000 304 7.7526 0.00000 305 7.7951 0.00000 306 7.8219 0.00000 307 7.8665 0.00000 308 7.8868 0.00000 309 7.9187 0.00000 310 7.9428 0.00000 311 7.9663 0.00000 312 8.0225 0.00000 313 8.0428 0.00000 314 8.0666 0.00000 315 8.1322 0.00000 316 8.1494 0.00000 317 8.1628 0.00000 318 8.1729 0.00000 319 8.2022 0.00000 320 8.2582 0.00000 321 8.3589 0.00000 322 8.3741 0.00000 323 8.4031 0.00000 324 8.4361 0.00000 325 8.4379 0.00000 326 8.4663 0.00000 327 8.4870 0.00000 328 8.5211 0.00000 329 8.5491 0.00000 330 8.5721 0.00000 331 8.6416 0.00000 332 8.6456 0.00000 333 8.6720 0.00000 334 8.7204 0.00000 335 8.7510 0.00000 336 8.7844 0.00000 337 8.7902 0.00000 338 8.8121 0.00000 339 8.8382 0.00000 340 8.8836 0.00000 341 8.8902 0.00000 342 8.9616 0.00000 343 9.0045 0.00000 344 9.0169 0.00000 345 9.0554 0.00000 346 9.0973 0.00000 347 9.1268 0.00000 348 9.1320 0.00000 349 9.1405 0.00000 350 9.1764 0.00000 351 9.2181 0.00000 352 9.2471 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1044 2.00000 2 -28.1044 2.00000 3 -27.7392 2.00000 4 -27.7392 2.00000 5 -27.5845 2.00000 6 -27.5844 2.00000 7 -27.5766 2.00000 8 -27.5765 2.00000 9 -23.4714 2.00000 10 -23.4647 2.00000 11 -23.4149 2.00000 12 -23.4075 2.00000 13 -23.1555 2.00000 14 -23.1464 2.00000 15 -23.0823 2.00000 16 -23.0790 2.00000 17 -20.0098 2.00000 18 -19.9853 2.00000 19 -19.8609 2.00000 20 -19.7747 2.00000 21 -19.7303 2.00000 22 -19.7226 2.00000 23 -19.7203 2.00000 24 -19.7188 2.00000 25 -19.7146 2.00000 26 -19.6664 2.00000 27 -19.6328 2.00000 28 -19.6285 2.00000 29 -19.5860 2.00000 30 -19.5391 2.00000 31 -19.5353 2.00000 32 -19.5330 2.00000 33 -19.5134 2.00000 34 -19.4851 2.00000 35 -19.4794 2.00000 36 -19.4779 2.00000 37 -19.2843 2.00000 38 -19.2663 2.00000 39 -19.2279 2.00000 40 -19.2165 2.00000 41 -19.2156 2.00000 42 -19.2023 2.00000 43 -19.1906 2.00000 44 -19.1823 2.00000 45 -19.1747 2.00000 46 -19.1711 2.00000 47 -19.1030 2.00000 48 -19.0946 2.00000 49 -19.0913 2.00000 50 -19.0702 2.00000 51 -19.0146 2.00000 52 -18.9666 2.00000 53 -18.9659 2.00000 54 -18.9573 2.00000 55 -18.9142 2.00000 56 -18.8933 2.00000 57 -18.8913 2.00000 58 -18.8906 2.00000 59 -18.8663 2.00000 60 -18.8483 2.00000 61 -18.8039 2.00000 62 -18.7816 2.00000 63 -13.4158 2.00000 64 -13.4148 2.00000 65 -12.9413 2.00000 66 -12.9408 2.00000 67 -12.8372 2.00000 68 -12.8345 2.00000 69 -12.7113 2.00000 70 -12.7049 2.00000 71 -11.6198 2.00000 72 -11.6198 2.00000 73 -11.6053 2.00000 74 -11.6022 2.00000 75 -11.5763 2.00000 76 -11.5760 2.00000 77 -11.2748 2.00000 78 -11.2740 2.00000 79 -11.2477 2.00000 80 -11.2447 2.00000 81 -11.2315 2.00000 82 -11.2315 2.00000 83 -11.1778 2.00000 84 -11.1678 2.00000 85 -11.1326 2.00000 86 -11.1286 2.00000 87 -11.1042 2.00000 88 -11.0990 2.00000 89 -11.0784 2.00000 90 -11.0746 2.00000 91 -11.0741 2.00000 92 -11.0741 2.00000 93 -11.0587 2.00000 94 -11.0575 2.00000 95 -9.4246 2.00000 96 -9.2328 2.00000 97 -9.2172 2.00000 98 -9.1905 2.00000 99 -9.0518 2.00000 100 -9.0026 2.00000 101 -8.9562 2.00000 102 -8.7611 2.00000 103 -8.0060 2.00000 104 -7.9451 2.00000 105 -7.8769 2.00000 106 -7.7120 2.00000 107 -7.6760 2.00000 108 -7.6239 2.00000 109 -7.6112 2.00000 110 -7.5357 2.00000 111 -7.5172 2.00000 112 -7.4523 2.00000 113 -7.4520 2.00000 114 -7.4427 2.00000 115 -7.4346 2.00000 116 -7.4345 2.00000 117 -7.3403 2.00000 118 -7.3333 2.00000 119 -7.3320 2.00000 120 -7.2702 2.00000 121 -7.2627 2.00000 122 -7.2207 2.00000 123 -7.2022 2.00000 124 -7.1670 2.00000 125 -7.0806 2.00000 126 -6.9545 2.00000 127 -6.8903 2.00000 128 -6.8794 2.00000 129 -6.7874 2.00000 130 -6.7827 2.00000 131 -6.7165 2.00000 132 -6.6520 2.00000 133 -6.6172 2.00000 134 -6.6094 2.00000 135 -6.5431 2.00000 136 -6.5032 2.00000 137 -6.3669 2.00000 138 -6.3614 2.00000 139 -6.3407 2.00000 140 -6.3230 2.00000 141 -6.3127 2.00000 142 -6.1940 2.00000 143 -6.1788 2.00000 144 -6.1493 2.00000 145 -6.0011 2.00000 146 -5.9530 2.00000 147 -5.7511 2.00000 148 -5.7493 2.00000 149 -5.3015 2.00000 150 -5.2003 2.00000 151 -5.1436 2.00000 152 -5.0760 2.00000 153 -5.0435 2.00000 154 -5.0085 2.00000 155 -4.9071 2.00000 156 -4.8634 2.00000 157 -4.7612 2.00000 158 -4.6484 2.00000 159 -4.5417 2.00000 160 -4.4947 2.00000 161 -4.4598 2.00000 162 -4.4325 2.00000 163 -4.4202 2.00000 164 -4.3763 2.00000 165 -4.3401 2.00000 166 -4.3334 2.00000 167 -4.2132 2.00000 168 -4.1889 2.00000 169 -3.7876 2.00000 170 -3.7679 2.00000 171 -3.7435 2.00000 172 -3.6510 2.00000 173 -3.5794 2.00000 174 -3.5701 2.00000 175 -3.4945 2.00000 176 -3.4410 2.00000 177 -3.4346 2.00000 178 -3.4105 2.00000 179 -3.3966 2.00000 180 -3.3935 2.00000 181 -3.3329 2.00000 182 -3.3026 2.00000 183 -3.2843 2.00000 184 -3.2289 2.00000 185 -3.1955 2.00000 186 -3.1783 2.00000 187 -3.1627 2.00000 188 -3.1615 2.00000 189 -3.1209 2.00000 190 -3.1119 2.00000 191 -3.1100 2.00000 192 -3.0740 2.00000 193 -2.9906 2.00000 194 -2.9861 2.00000 195 -2.9770 2.00000 196 -2.9263 2.00000 197 -2.8848 2.00000 198 -2.8501 2.00000 199 -2.8343 2.00000 200 -2.8046 2.00000 201 -2.7624 2.00000 202 -2.7541 2.00000 203 -2.6706 2.00000 204 -2.6656 2.00000 205 -2.6341 2.00000 206 -2.5985 2.00000 207 -2.5906 2.00000 208 -2.5735 2.00000 209 -2.4311 2.00000 210 -2.3505 2.00000 211 -2.3044 2.00000 212 -2.2865 2.00000 213 -2.2401 2.00000 214 -2.2214 2.00000 215 -2.2084 2.00000 216 -2.1779 2.00000 217 -2.1530 2.00000 218 -2.0153 2.00000 219 -1.9776 2.00000 220 -1.9729 2.00000 221 -1.9209 2.00000 222 -1.8888 2.00000 223 -1.8784 2.00000 224 -1.8406 2.00000 225 -1.7764 2.00000 226 -1.7425 2.00000 227 -1.7375 2.00000 228 -1.7369 2.00000 229 -1.5589 2.00000 230 -1.5553 2.00000 231 -1.5382 2.00000 232 -1.5382 2.00000 233 -1.5221 2.00000 234 -1.5095 2.00000 235 -1.4422 2.00000 236 -1.4008 2.00000 237 -1.3085 2.00000 238 -1.2940 2.00000 239 -1.2676 2.00000 240 -1.2589 2.00000 241 -1.2282 2.00000 242 -1.2120 2.00000 243 -1.2042 2.00000 244 -1.1994 2.00000 245 -1.1754 2.00000 246 -1.1627 2.00000 247 -1.1020 2.00000 248 -1.0966 2.00000 249 -1.0835 2.00000 250 -1.0624 2.00000 251 -1.0293 2.00000 252 -1.0217 2.00000 253 -1.0147 2.00000 254 -1.0003 2.00000 255 -0.9563 2.00000 256 -0.9269 2.00000 257 -0.9190 2.00000 258 -0.9161 2.00000 259 -0.9118 2.00000 260 -0.9117 2.00000 261 -0.8769 2.00000 262 -0.8682 2.00000 263 -0.8518 2.00000 264 -0.8417 2.00000 265 -0.8248 2.00000 266 -0.8191 2.00000 267 -0.7875 2.00000 268 -0.7814 2.00000 269 -0.7775 2.00000 270 -0.7703 2.00000 271 -0.7323 2.00000 272 -0.6979 2.00000 273 -0.6651 2.00000 274 -0.6608 2.00000 275 -0.6578 2.00000 276 -0.5869 2.00000 277 -0.5549 2.00000 278 -0.5178 2.00000 279 -0.3584 2.00000 280 -0.3456 2.00000 281 5.5299 0.00000 282 5.7044 0.00000 283 5.9667 0.00000 284 6.0201 0.00000 285 6.0361 0.00000 286 6.1872 0.00000 287 6.4817 0.00000 288 6.6436 0.00000 289 6.9691 0.00000 290 6.9801 0.00000 291 7.1299 0.00000 292 7.1368 0.00000 293 7.1525 0.00000 294 7.3373 0.00000 295 7.3832 0.00000 296 7.3879 0.00000 297 7.3904 0.00000 298 7.4443 0.00000 299 7.4502 0.00000 300 7.5283 0.00000 301 7.5654 0.00000 302 7.7232 0.00000 303 7.7627 0.00000 304 7.7668 0.00000 305 7.7804 0.00000 306 7.7934 0.00000 307 7.8130 0.00000 308 7.8397 0.00000 309 7.9362 0.00000 310 7.9710 0.00000 311 8.0042 0.00000 312 8.0170 0.00000 313 8.0616 0.00000 314 8.0622 0.00000 315 8.0807 0.00000 316 8.1003 0.00000 317 8.1943 0.00000 318 8.2041 0.00000 319 8.2250 0.00000 320 8.2304 0.00000 321 8.2927 0.00000 322 8.3150 0.00000 323 8.3359 0.00000 324 8.3547 0.00000 325 8.4583 0.00000 326 8.4971 0.00000 327 8.5118 0.00000 328 8.5213 0.00000 329 8.5345 0.00000 330 8.5440 0.00000 331 8.5775 0.00000 332 8.6354 0.00000 333 8.6499 0.00000 334 8.7180 0.00000 335 8.7424 0.00000 336 8.7937 0.00000 337 8.8138 0.00000 338 8.8169 0.00000 339 8.8788 0.00000 340 8.8790 0.00000 341 8.8850 0.00000 342 8.9129 0.00000 343 8.9624 0.00000 344 9.0272 0.00000 345 9.0581 0.00000 346 9.0610 0.00000 347 9.1388 0.00000 348 9.1420 0.00000 349 9.1779 0.00000 350 9.2270 0.00000 351 9.2300 0.00000 352 9.2732 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.124 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.124 -2.143 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.756 0.000 -0.000 -16.509 0.000 -0.000 -0.000 -0.001 0.000 -16.760 0.001 0.000 -16.513 0.001 -0.002 -0.002 -0.000 0.001 -16.759 -0.000 0.001 -16.512 -0.000 -0.000 -16.509 0.000 -0.000 -16.259 0.000 -0.000 -0.000 -0.001 0.000 -16.513 0.001 0.000 -16.262 0.001 -0.002 -0.002 -0.000 0.001 -16.512 -0.000 0.001 -16.262 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.010 -0.034 0.000 0.010 0.035 0.000 0.000 0.001 -0.001 0.001 -0.006 0.215 0.000 0.068 0.027 0.000 -0.061 -0.009 0.000 0.000 -0.001 -0.001 -0.001 0.000 0.000 3.419 0.000 0.000 -1.381 0.000 0.000 0.035 0.002 0.000 0.000 0.000 -0.010 0.068 0.000 3.144 -0.001 0.000 -1.150 0.011 0.000 0.000 0.031 -0.008 -0.002 -0.034 0.027 0.000 -0.001 3.249 0.000 0.011 -1.243 0.000 0.000 -0.017 -0.010 -0.007 0.000 0.000 -1.381 0.000 0.000 1.355 0.000 0.000 -0.027 -0.002 0.000 0.000 0.000 0.010 -0.061 0.000 -1.150 0.011 0.000 1.166 -0.021 0.000 0.000 -0.026 0.010 0.002 0.035 -0.009 0.000 0.011 -1.243 0.000 -0.021 1.248 0.000 0.000 0.013 0.008 0.009 0.000 0.000 0.035 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.031 -0.017 0.000 -0.026 0.013 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.008 -0.010 0.000 0.010 0.008 0.000 0.000 0.001 0.002 0.000 0.001 -0.001 0.000 -0.002 -0.007 0.000 0.002 0.009 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2991251 Edisp (eV): -12.67926 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1158.18602 1158.18602 1158.18602 Ewald -5457.98108 -8262.43630 -7307.30456 0.00000 -0.00000 396.79518 Hartree 5794.40590 3945.16000 4305.17556 -0.00004 0.00003 302.22964 E(xc) -2509.57433 -2514.32094 -2510.65388 0.00015 0.00002 1.13580 Local -8627.33438 -4179.98690 -5287.24605 0.00181 -0.00004 -690.86574 n-local -687.90754 -696.51587 -688.14035 -0.01374 0.00013 -2.26032 augment 157.49123 170.45278 156.07082 -0.00143 -0.00005 0.56129 Kinetic 10185.66355 10394.85916 10185.43772 0.06315 0.00260 -8.15262 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.58208 -14.84968 -14.00028 -0.00000 0.00000 0.30013 ------------------------------------------------------------------------------------- Total -0.63271 0.54827 -2.47501 0.00000 0.00000 -0.25665 in kB -0.67993 0.58920 -2.65974 0.00000 0.00000 -0.27580 external pressure = -0.92 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1490.89 direct lattice vectors reciprocal lattice vectors 19.735670683 0.000000000 -0.206164291 0.050720437 -0.062793977 0.004859439 9.867835341 7.962547128 -0.103082146 0.000000000 0.125587954 0.000000000 -0.909873276 0.000000000 9.496811090 0.001101079 0.000000000 0.105403996 length of vectors 19.736747478 12.680179692 9.540298227 0.080865694 0.125587954 0.105409747 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.118E+03 -.385E-05 0.513E+02 0.118E+03 0.361E-11 -.516E+02 0.792E+00 0.136E-19 0.302E+00 -.948E-02 -.782E-06 0.443E-02 0.118E+03 0.385E-05 -.513E+02 -.118E+03 -.153E-11 0.516E+02 -.792E+00 -.136E-19 -.302E+00 0.948E-02 0.782E-06 -.443E-02 -.147E+03 0.154E-05 0.791E+02 0.147E+03 0.840E-11 -.787E+02 0.543E+00 0.000E+00 -.383E+00 0.302E-02 0.961E-06 -.112E-02 0.147E+03 -.154E-05 -.791E+02 -.147E+03 -.961E-11 0.787E+02 -.543E+00 0.000E+00 0.383E+00 -.302E-02 -.961E-06 0.112E-02 -.263E+02 -.732E+02 -.635E+02 0.258E+02 0.728E+02 0.640E+02 0.419E+00 0.419E+00 -.414E+00 -.223E-02 0.697E-04 -.355E-02 0.263E+02 -.732E+02 0.635E+02 -.258E+02 0.728E+02 -.640E+02 -.419E+00 0.419E+00 0.414E+00 0.223E-02 0.706E-04 0.355E-02 0.263E+02 0.732E+02 0.635E+02 -.258E+02 -.728E+02 -.640E+02 -.419E+00 -.419E+00 0.414E+00 0.223E-02 -.697E-04 0.355E-02 -.263E+02 0.732E+02 -.635E+02 0.258E+02 -.728E+02 0.640E+02 0.419E+00 -.419E+00 -.414E+00 -.223E-02 -.706E-04 -.355E-02 -.880E-12 0.463E-13 -.221E-11 0.217E-12 0.140E-11 -.553E-12 0.153E-25 0.000E+00 -.646E-26 -.444E-13 -.213E-12 0.381E-12 0.218E-13 0.559E-13 0.108E-13 -.184E-12 -.492E-12 -.170E-12 -.250E-26 0.000E+00 0.000E+00 -.581E-13 0.160E-12 -.111E-11 -.513E-13 -.476E-13 -.191E-13 0.125E-11 -.295E-11 -.482E-11 -.323E-26 0.000E+00 -.129E-25 0.147E-12 -.243E-13 0.376E-12 -.363E-12 -.513E-12 0.180E-11 -.382E-12 -.105E-12 -.819E-13 0.162E-26 0.000E+00 0.000E+00 0.339E-12 0.399E-14 0.150E-11 0.248E+01 -.235E+01 0.137E+01 -.246E+01 0.256E+01 -.168E+01 0.168E-02 -.195E+00 0.335E+00 0.407E-03 0.222E-02 0.121E-02 -.248E+01 -.235E+01 -.137E+01 0.246E+01 0.256E+01 0.168E+01 -.168E-02 -.195E+00 -.335E+00 -.407E-03 0.222E-02 -.121E-02 -.248E+01 0.235E+01 -.137E+01 0.246E+01 -.256E+01 0.168E+01 -.168E-02 0.195E+00 -.335E+00 -.407E-03 -.222E-02 -.121E-02 0.248E+01 0.235E+01 0.137E+01 -.246E+01 -.256E+01 -.168E+01 0.168E-02 0.195E+00 0.335E+00 0.407E-03 -.222E-02 0.121E-02 -.490E+02 -.315E+01 -.101E+02 0.479E+02 0.932E+00 0.102E+02 0.112E+01 0.218E+01 -.162E+00 -.770E-02 0.290E-02 -.191E-02 0.490E+02 -.315E+01 0.101E+02 -.479E+02 0.932E+00 -.102E+02 -.112E+01 0.218E+01 0.162E+00 0.770E-02 0.290E-02 0.191E-02 0.490E+02 0.315E+01 0.101E+02 -.479E+02 -.932E+00 -.102E+02 -.112E+01 -.218E+01 0.162E+00 0.770E-02 -.290E-02 0.191E-02 -.490E+02 0.315E+01 -.101E+02 0.479E+02 -.932E+00 0.102E+02 0.112E+01 -.218E+01 -.162E+00 -.770E-02 -.290E-02 -.191E-02 0.583E+02 -.133E+02 0.354E+01 -.608E+02 0.147E+02 -.359E+01 0.243E+01 -.132E+01 0.108E+00 0.114E-02 0.576E-02 -.320E-02 -.583E+02 -.133E+02 -.354E+01 0.608E+02 0.147E+02 0.359E+01 -.243E+01 -.132E+01 -.108E+00 -.114E-02 0.576E-02 0.319E-02 -.583E+02 0.133E+02 -.354E+01 0.608E+02 -.147E+02 0.359E+01 -.243E+01 0.132E+01 -.108E+00 -.114E-02 -.576E-02 0.320E-02 0.583E+02 0.133E+02 0.354E+01 -.608E+02 -.147E+02 -.359E+01 0.243E+01 0.132E+01 0.108E+00 0.114E-02 -.576E-02 -.319E-02 -.160E+02 0.339E-05 -.545E+02 0.157E+02 0.109E-11 0.547E+02 0.429E+00 -.542E-19 -.113E+00 0.410E-02 0.386E-06 -.409E-02 0.160E+02 -.339E-05 0.545E+02 -.157E+02 -.142E-11 -.547E+02 -.429E+00 0.542E-19 0.113E+00 -.410E-02 -.386E-06 0.409E-02 0.225E+02 0.311E-05 0.508E+02 -.230E+02 -.777E-11 -.513E+02 0.484E+00 0.271E-19 0.580E+00 0.307E-02 0.574E-06 0.300E-02 -.225E+02 -.311E-05 -.508E+02 0.230E+02 0.416E-11 0.513E+02 -.484E+00 -.271E-19 -.580E+00 -.307E-02 -.574E-06 -.300E-02 0.248E+02 -.814E+02 0.328E+02 -.252E+02 0.815E+02 -.333E+02 0.386E+00 -.916E-01 0.400E+00 -.411E-02 -.461E-03 0.229E-02 -.248E+02 -.814E+02 -.328E+02 0.252E+02 0.815E+02 0.333E+02 -.386E+00 -.916E-01 -.400E+00 0.411E-02 -.460E-03 -.228E-02 -.248E+02 0.814E+02 -.328E+02 0.252E+02 -.815E+02 0.333E+02 -.386E+00 0.916E-01 -.400E+00 0.411E-02 0.461E-03 -.229E-02 0.248E+02 0.814E+02 0.328E+02 -.252E+02 -.815E+02 -.333E+02 0.386E+00 0.916E-01 0.400E+00 -.411E-02 0.460E-03 0.228E-02 0.171E+02 -.229E+03 0.104E+03 -.268E+02 0.264E+03 -.124E+03 0.984E+01 -.352E+02 0.202E+02 -.119E-02 0.927E-02 -.371E-02 -.171E+02 -.229E+03 -.104E+03 0.268E+02 0.264E+03 0.124E+03 -.984E+01 -.352E+02 -.202E+02 0.119E-02 0.927E-02 0.371E-02 -.171E+02 0.229E+03 -.104E+03 0.268E+02 -.264E+03 0.124E+03 -.984E+01 0.352E+02 -.202E+02 0.119E-02 -.927E-02 0.371E-02 0.171E+02 0.229E+03 0.104E+03 -.268E+02 -.264E+03 -.124E+03 0.984E+01 0.352E+02 0.202E+02 -.119E-02 -.927E-02 -.371E-02 0.114E+02 0.219E+03 0.109E+03 -.194E+02 -.256E+03 -.131E+03 0.799E+01 0.371E+02 0.224E+02 -.116E-02 0.192E-02 -.753E-02 -.114E+02 0.219E+03 -.109E+03 0.194E+02 -.256E+03 0.131E+03 -.799E+01 0.371E+02 -.224E+02 0.117E-02 0.192E-02 0.753E-02 -.114E+02 -.219E+03 -.109E+03 0.194E+02 0.256E+03 0.131E+03 -.799E+01 -.371E+02 -.224E+02 0.116E-02 -.192E-02 0.753E-02 0.114E+02 -.219E+03 0.109E+03 -.194E+02 0.256E+03 -.131E+03 0.799E+01 -.371E+02 0.224E+02 -.117E-02 -.192E-02 -.753E-02 0.412E+02 0.111E+02 -.233E+03 -.557E+02 -.127E+02 0.274E+03 0.146E+02 0.160E+01 -.411E+02 -.746E-02 0.546E-02 -.106E-03 -.412E+02 0.111E+02 0.233E+03 0.557E+02 -.127E+02 -.274E+03 -.146E+02 0.160E+01 0.411E+02 0.746E-02 0.546E-02 0.106E-03 -.412E+02 -.111E+02 0.233E+03 0.557E+02 0.127E+02 -.274E+03 -.146E+02 -.160E+01 0.411E+02 0.746E-02 -.546E-02 0.106E-03 0.412E+02 -.111E+02 -.233E+03 -.557E+02 0.127E+02 0.274E+03 0.146E+02 -.160E+01 -.411E+02 -.746E-02 -.546E-02 -.106E-03 -.827E+01 -.200E+03 0.103E+03 -.281E+00 0.235E+03 -.120E+03 0.865E+01 -.342E+02 0.171E+02 -.673E-02 0.635E-02 -.324E-02 0.827E+01 -.200E+03 -.103E+03 0.281E+00 0.235E+03 0.120E+03 -.865E+01 -.342E+02 -.171E+02 0.673E-02 0.635E-02 0.324E-02 0.827E+01 0.200E+03 -.103E+03 0.281E+00 -.235E+03 0.120E+03 -.865E+01 0.342E+02 -.171E+02 0.673E-02 -.635E-02 0.324E-02 -.827E+01 0.200E+03 0.103E+03 -.281E+00 -.235E+03 -.120E+03 0.865E+01 0.342E+02 0.171E+02 -.673E-02 -.635E-02 -.324E-02 0.633E+00 0.183E+03 0.112E+03 -.109E+02 -.214E+03 -.129E+03 0.103E+02 0.317E+02 0.171E+02 -.119E-02 0.119E-01 -.114E-01 -.632E+00 0.183E+03 -.112E+03 0.109E+02 -.214E+03 0.129E+03 -.103E+02 0.317E+02 -.171E+02 0.119E-02 0.119E-01 0.114E-01 -.633E+00 -.183E+03 -.112E+03 0.109E+02 0.214E+03 0.129E+03 -.103E+02 -.317E+02 -.171E+02 0.119E-02 -.119E-01 0.114E-01 0.632E+00 -.183E+03 0.112E+03 -.109E+02 0.214E+03 -.129E+03 0.103E+02 -.317E+02 0.171E+02 -.119E-02 -.119E-01 -.114E-01 0.215E+02 -.259E+02 -.215E+03 -.344E+02 0.276E+02 0.253E+03 0.131E+02 -.168E+01 -.387E+02 -.560E-03 0.108E-01 -.373E-02 -.215E+02 -.259E+02 0.215E+03 0.344E+02 0.276E+02 -.253E+03 -.131E+02 -.168E+01 0.387E+02 0.561E-03 0.108E-01 0.373E-02 -.215E+02 0.259E+02 0.215E+03 0.344E+02 -.276E+02 -.253E+03 -.131E+02 0.168E+01 0.387E+02 0.560E-03 -.108E-01 0.373E-02 0.215E+02 0.259E+02 -.215E+03 -.344E+02 -.276E+02 0.253E+03 0.131E+02 0.168E+01 -.387E+02 -.561E-03 -.108E-01 -.373E-02 -.239E+03 -.516E+02 -.178E+02 0.280E+03 0.582E+02 0.227E+02 -.403E+02 -.655E+01 -.492E+01 0.172E-02 -.108E-02 0.404E-02 0.239E+03 -.516E+02 0.178E+02 -.280E+03 0.582E+02 -.227E+02 0.403E+02 -.655E+01 0.492E+01 -.172E-02 -.108E-02 -.404E-02 0.239E+03 0.516E+02 0.178E+02 -.280E+03 -.582E+02 -.227E+02 0.403E+02 0.655E+01 0.492E+01 -.172E-02 0.108E-02 -.404E-02 -.239E+03 0.516E+02 -.178E+02 0.280E+03 -.582E+02 0.227E+02 -.403E+02 0.655E+01 -.492E+01 0.172E-02 0.108E-02 0.404E-02 -.277E+03 0.165E+02 0.279E+01 0.324E+03 -.189E+02 -.155E+01 -.471E+02 0.246E+01 -.131E+01 -.603E-03 0.341E-02 -.147E-02 0.277E+03 0.165E+02 -.279E+01 -.324E+03 -.189E+02 0.155E+01 0.471E+02 0.246E+01 0.131E+01 0.603E-03 0.341E-02 0.147E-02 0.277E+03 -.165E+02 -.279E+01 -.324E+03 0.189E+02 0.155E+01 0.471E+02 -.246E+01 0.131E+01 0.603E-03 -.341E-02 0.147E-02 -.277E+03 -.165E+02 0.279E+01 0.324E+03 0.189E+02 -.155E+01 -.471E+02 -.246E+01 -.131E+01 -.603E-03 -.341E-02 -.147E-02 -.277E+01 0.487E-08 -.113E+03 -.191E+02 -.564E-12 0.845E+02 0.221E+02 0.271E-19 0.283E+02 -.953E-02 0.662E-07 -.235E-01 0.277E+01 -.487E-08 0.113E+03 0.191E+02 -.386E-11 -.845E+02 -.221E+02 -.271E-19 -.283E+02 0.953E-02 -.662E-07 0.235E-01 -.650E+01 0.108E-04 -.109E+03 0.515E+01 0.458E-11 0.761E+02 0.142E+01 0.000E+00 0.335E+02 -.722E-02 0.104E-06 -.515E-03 0.650E+01 -.108E-04 0.109E+03 -.515E+01 0.234E-11 -.761E+02 -.142E+01 0.000E+00 -.335E+02 0.722E-02 -.104E-06 0.515E-03 0.274E+02 0.511E+02 -.716E+01 -.330E+02 -.187E+02 -.173E+01 0.556E+01 -.324E+02 0.894E+01 -.121E-02 -.464E-02 -.957E-02 -.274E+02 0.511E+02 0.716E+01 0.330E+02 -.187E+02 0.173E+01 -.556E+01 -.324E+02 -.894E+01 0.121E-02 -.464E-02 0.957E-02 -.274E+02 -.511E+02 0.716E+01 0.330E+02 0.187E+02 0.173E+01 -.556E+01 0.324E+02 -.894E+01 0.121E-02 0.464E-02 0.957E-02 0.274E+02 -.511E+02 -.716E+01 -.330E+02 0.187E+02 -.173E+01 0.556E+01 0.324E+02 0.894E+01 -.121E-02 0.464E-02 -.957E-02 0.232E+02 -.115E+03 0.148E+03 -.610E+02 0.111E+03 -.161E+03 0.378E+02 0.359E+01 0.130E+02 0.384E-02 0.924E-02 0.198E-02 -.232E+02 -.115E+03 -.148E+03 0.610E+02 0.111E+03 0.161E+03 -.378E+02 0.359E+01 -.130E+02 -.384E-02 0.924E-02 -.198E-02 -.232E+02 0.115E+03 -.148E+03 0.610E+02 -.111E+03 0.161E+03 -.378E+02 -.359E+01 -.130E+02 -.384E-02 -.924E-02 -.198E-02 0.232E+02 0.115E+03 0.148E+03 -.610E+02 -.111E+03 -.161E+03 0.378E+02 -.359E+01 0.130E+02 0.384E-02 -.924E-02 0.198E-02 0.498E+01 0.779E+02 0.108E+03 -.374E+02 -.581E+02 -.119E+03 0.326E+02 -.198E+02 0.104E+02 -.113E-02 0.101E-01 0.674E-02 -.498E+01 0.779E+02 -.108E+03 0.374E+02 -.581E+02 0.119E+03 -.326E+02 -.198E+02 -.104E+02 0.113E-02 0.101E-01 -.674E-02 -.498E+01 -.779E+02 -.108E+03 0.374E+02 0.581E+02 0.119E+03 -.326E+02 0.198E+02 -.104E+02 0.113E-02 -.101E-01 -.674E-02 0.498E+01 -.779E+02 0.108E+03 -.374E+02 0.581E+02 -.119E+03 0.326E+02 0.198E+02 0.104E+02 -.113E-02 -.101E-01 0.674E-02 -.237E+02 0.258E+02 -.264E+02 0.456E+02 -.354E+01 0.387E+02 -.218E+02 -.223E+02 -.123E+02 -.390E-02 0.111E-01 -.339E-02 0.237E+02 0.258E+02 0.264E+02 -.456E+02 -.354E+01 -.387E+02 0.218E+02 -.223E+02 0.123E+02 0.390E-02 0.111E-01 0.339E-02 0.237E+02 -.258E+02 0.264E+02 -.456E+02 0.354E+01 -.387E+02 0.218E+02 0.223E+02 0.123E+02 0.390E-02 -.111E-01 0.339E-02 -.237E+02 -.258E+02 -.264E+02 0.456E+02 0.354E+01 0.387E+02 -.218E+02 0.223E+02 -.123E+02 -.390E-02 -.111E-01 -.339E-02 0.465E+02 -.971E-05 -.482E+02 -.752E+02 0.114E-11 0.253E+02 0.287E+02 0.000E+00 0.227E+02 -.633E-02 -.433E-06 0.339E-02 -.465E+02 0.971E-05 0.482E+02 0.752E+02 -.922E-12 -.253E+02 -.287E+02 0.000E+00 -.227E+02 0.633E-02 0.433E-06 -.339E-02 -.747E+02 -.382E-05 -.189E+02 0.826E+02 -.534E-12 0.187E+02 -.778E+01 0.000E+00 0.213E+00 0.120E-02 0.106E-06 -.117E-02 0.747E+02 0.382E-05 0.189E+02 -.826E+02 -.301E-12 -.187E+02 0.778E+01 0.000E+00 -.213E+00 -.120E-02 -.106E-06 0.117E-02 0.117E+02 0.106E-05 -.971E+02 -.136E+02 -.132E-12 0.105E+03 0.178E+01 0.339E-20 -.818E+01 -.839E-03 -.104E-07 0.715E-03 -.117E+02 -.106E-05 0.971E+02 0.136E+02 -.691E-12 -.105E+03 -.178E+01 -.339E-20 0.818E+01 0.839E-03 0.104E-07 -.715E-03 -.521E+02 0.292E-05 -.452E+02 0.589E+02 0.550E-12 0.487E+02 -.664E+01 0.000E+00 -.346E+01 -.849E-03 -.177E-07 -.268E-03 0.521E+02 -.292E-05 0.452E+02 -.589E+02 -.129E-12 -.487E+02 0.664E+01 0.000E+00 0.346E+01 0.849E-03 0.177E-07 0.268E-03 0.525E+02 0.176E-05 -.855E+02 -.583E+02 0.303E-12 0.919E+02 0.574E+01 0.212E-21 -.626E+01 -.266E-03 0.263E-07 -.404E-03 -.525E+02 -.176E-05 0.855E+02 0.583E+02 0.754E-12 -.919E+02 -.574E+01 -.212E-21 0.626E+01 0.266E-03 -.263E-07 0.404E-03 -.348E+02 0.270E+02 -.485E+02 0.391E+02 -.289E+02 0.536E+02 -.429E+01 0.186E+01 -.510E+01 0.652E-03 0.319E-04 -.279E-03 0.348E+02 0.270E+02 0.485E+02 -.391E+02 -.289E+02 -.536E+02 0.429E+01 0.186E+01 0.510E+01 -.652E-03 0.318E-04 0.279E-03 0.348E+02 -.270E+02 0.485E+02 -.391E+02 0.289E+02 -.536E+02 0.429E+01 -.186E+01 0.510E+01 -.652E-03 -.319E-04 0.279E-03 -.348E+02 -.270E+02 -.485E+02 0.391E+02 0.289E+02 0.536E+02 -.429E+01 -.186E+01 -.510E+01 0.652E-03 -.318E-04 -.279E-03 0.397E+02 0.646E+02 0.200E+02 -.438E+02 -.707E+02 -.222E+02 0.407E+01 0.610E+01 0.217E+01 0.729E-03 0.153E-02 -.658E-04 -.397E+02 0.646E+02 -.200E+02 0.438E+02 -.707E+02 0.222E+02 -.407E+01 0.610E+01 -.217E+01 -.729E-03 0.153E-02 0.659E-04 -.397E+02 -.646E+02 -.200E+02 0.438E+02 0.707E+02 0.222E+02 -.407E+01 -.610E+01 -.217E+01 -.729E-03 -.153E-02 0.658E-04 0.397E+02 -.646E+02 0.200E+02 -.438E+02 0.707E+02 -.222E+02 0.407E+01 -.610E+01 0.217E+01 0.729E-03 -.153E-02 -.659E-04 -.583E+02 -.171E+02 0.542E+02 0.649E+02 0.164E+02 -.586E+02 -.654E+01 0.773E+00 0.454E+01 -.105E-02 0.706E-03 0.627E-03 0.583E+02 -.171E+02 -.542E+02 -.649E+02 0.164E+02 0.586E+02 0.654E+01 0.773E+00 -.454E+01 0.105E-02 0.706E-03 -.627E-03 0.583E+02 0.171E+02 -.542E+02 -.649E+02 -.164E+02 0.586E+02 0.654E+01 -.773E+00 -.454E+01 0.105E-02 -.706E-03 -.627E-03 -.583E+02 0.171E+02 0.542E+02 0.649E+02 -.164E+02 -.586E+02 -.654E+01 -.773E+00 0.454E+01 -.105E-02 -.706E-03 0.627E-03 -.289E+02 -.438E+02 -.224E+02 0.312E+02 0.470E+02 0.290E+02 -.231E+01 -.323E+01 -.667E+01 -.497E-03 0.324E-03 0.336E-03 0.289E+02 -.438E+02 0.224E+02 -.312E+02 0.470E+02 -.290E+02 0.231E+01 -.323E+01 0.667E+01 0.498E-03 0.324E-03 -.336E-03 0.289E+02 0.438E+02 0.224E+02 -.312E+02 -.470E+02 -.290E+02 0.231E+01 0.323E+01 0.667E+01 0.497E-03 -.324E-03 -.336E-03 -.289E+02 0.438E+02 -.224E+02 0.312E+02 -.470E+02 0.290E+02 -.231E+01 0.323E+01 -.667E+01 -.498E-03 -.324E-03 0.336E-03 -.603E+02 0.307E+02 0.540E+02 0.666E+02 -.323E+02 -.591E+02 -.626E+01 0.153E+01 0.514E+01 0.649E-04 0.208E-02 0.860E-04 0.603E+02 0.307E+02 -.540E+02 -.666E+02 -.323E+02 0.591E+02 0.626E+01 0.153E+01 -.514E+01 -.647E-04 0.208E-02 -.859E-04 0.603E+02 -.307E+02 -.540E+02 -.666E+02 0.323E+02 0.591E+02 0.626E+01 -.153E+01 -.514E+01 -.649E-04 -.208E-02 -.860E-04 -.603E+02 -.307E+02 0.540E+02 0.666E+02 0.323E+02 -.591E+02 -.626E+01 -.153E+01 0.514E+01 0.647E-04 -.208E-02 0.859E-04 -.150E+02 0.507E+02 -.288E+02 0.159E+02 -.551E+02 0.354E+02 -.787E+00 0.446E+01 -.666E+01 0.172E-03 0.196E-02 -.168E-03 0.150E+02 0.507E+02 0.288E+02 -.159E+02 -.551E+02 -.354E+02 0.787E+00 0.446E+01 0.666E+01 -.172E-03 0.196E-02 0.168E-03 0.150E+02 -.507E+02 0.288E+02 -.159E+02 0.551E+02 -.354E+02 0.787E+00 -.446E+01 0.666E+01 -.172E-03 -.196E-02 0.168E-03 -.150E+02 -.507E+02 -.288E+02 0.159E+02 0.551E+02 0.354E+02 -.787E+00 -.446E+01 -.666E+01 0.172E-03 -.196E-02 -.168E-03 -.565E+01 0.791E+02 -.114E+01 0.644E+01 -.867E+02 0.336E+00 -.849E+00 0.761E+01 0.796E+00 0.471E-03 0.793E-03 -.525E-04 0.565E+01 0.791E+02 0.114E+01 -.644E+01 -.867E+02 -.336E+00 0.849E+00 0.761E+01 -.796E+00 -.471E-03 0.793E-03 0.525E-04 0.565E+01 -.791E+02 0.114E+01 -.644E+01 0.867E+02 -.336E+00 0.849E+00 -.761E+01 -.796E+00 -.471E-03 -.793E-03 0.525E-04 -.565E+01 -.791E+02 -.114E+01 0.644E+01 0.867E+02 0.336E+00 -.849E+00 -.761E+01 0.796E+00 0.471E-03 -.793E-03 -.525E-04 0.469E+02 -.112E+02 0.189E+02 -.539E+02 0.129E+02 -.224E+02 0.698E+01 -.175E+01 0.347E+01 -.533E-03 0.131E-02 0.280E-03 -.469E+02 -.112E+02 -.189E+02 0.539E+02 0.129E+02 0.224E+02 -.698E+01 -.175E+01 -.347E+01 0.533E-03 0.131E-02 -.280E-03 -.469E+02 0.112E+02 -.189E+02 0.539E+02 -.129E+02 0.224E+02 -.698E+01 0.175E+01 -.347E+01 0.533E-03 -.131E-02 -.280E-03 0.469E+02 0.112E+02 0.189E+02 -.539E+02 -.129E+02 -.224E+02 0.698E+01 0.175E+01 0.347E+01 -.533E-03 -.131E-02 0.280E-03 -.573E+02 -.555E-05 0.152E+02 0.642E+02 -.120E-12 -.175E+02 -.703E+01 -.424E-21 0.238E+01 -.181E-02 -.763E-07 0.159E-03 0.573E+02 0.555E-05 -.152E+02 -.642E+02 0.241E-12 0.175E+02 0.703E+01 0.424E-21 -.238E+01 0.181E-02 0.763E-07 -.159E-03 0.136E+02 -.928E-06 -.782E+02 -.140E+02 0.357E-12 0.863E+02 0.320E+00 0.000E+00 -.808E+01 -.114E-02 -.562E-07 -.891E-03 -.136E+02 0.928E-06 0.782E+02 0.140E+02 -.214E-12 -.863E+02 -.320E+00 0.000E+00 0.808E+01 0.114E-02 0.562E-07 0.891E-03 ----------------------------------------------------------------------------------------------- -.148E-09 -.180E-09 -.812E-10 0.414E-12 -.463E-12 -.142E-12 -.711E-14 0.260E-13 0.533E-14 0.520E-11 0.212E-11 -.132E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41442 0.00000 3.91142 -0.046921 -0.000000 0.004902 5.41138 0.00000 5.37923 0.046921 -0.000000 -0.004902 2.84800 0.00000 8.64450 0.067729 -0.000000 -0.006190 15.97780 0.00000 0.64614 -0.067729 -0.000000 0.006190 22.83880 4.90382 7.77465 -0.008804 0.008444 -0.016394 15.72267 4.90382 1.30983 0.008804 0.008444 0.016394 5.85483 3.05873 1.41291 0.008804 -0.008444 0.016394 12.97096 3.05873 7.87773 -0.008804 -0.008444 -0.016394 9.41290 0.00000 4.64532 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.47898 3.98127 4.69686 -0.000000 -0.000000 -0.000000 14.34682 3.98127 4.59378 -0.000000 -0.000000 -0.000000 19.53333 4.00138 2.17416 0.024012 0.006289 0.028655 19.02814 4.00138 6.91032 -0.024012 0.006289 -0.028655 9.16030 3.96117 7.01340 -0.024012 -0.006289 -0.028655 9.66550 3.96117 2.27725 0.024012 -0.006289 0.028655 21.19462 5.26129 4.69803 -0.000360 -0.048161 -0.040819 17.36685 5.26129 4.38646 0.000360 -0.048161 0.040819 7.49902 2.70126 4.48954 0.000360 0.048161 0.040819 11.32678 2.70126 4.80111 -0.000360 0.048161 -0.040819 16.92157 2.72032 9.20415 0.010802 0.044053 0.047672 21.63989 2.72032 -0.11966 -0.010802 0.044053 -0.047672 11.77206 5.24222 -0.01658 -0.010802 -0.044053 -0.047672 7.05374 5.24222 9.30723 0.010802 -0.044053 0.047672 3.85340 0.00000 2.39384 0.086293 -0.000000 0.060067 14.97240 0.00000 6.89681 -0.086293 -0.000000 -0.060067 2.10931 0.00000 5.51551 0.009720 -0.000000 0.028492 16.71649 0.00000 3.77513 -0.009720 -0.000000 -0.028492 23.26789 6.17083 1.08306 -0.003001 0.012719 0.004268 15.29358 6.17083 8.00142 0.003001 0.012719 -0.004268 5.42574 1.79172 8.10451 0.003001 -0.012719 -0.004268 13.40005 1.79172 1.18614 -0.003001 -0.012719 0.004268 20.27678 3.84037 8.50758 0.069217 -0.045844 0.042163 18.28469 3.84037 0.57690 -0.069217 -0.045844 -0.042163 8.41685 4.12217 0.67999 -0.069217 0.045844 -0.042163 10.40894 4.12217 8.61066 0.069217 0.045844 0.042163 20.81233 4.14825 3.80969 -0.068467 -0.056457 -0.121583 17.74914 4.14825 5.27479 0.068467 -0.056457 0.121583 7.88131 3.81430 5.37787 0.068467 0.056457 0.121583 10.94449 3.81430 3.91277 -0.068467 0.056457 -0.121583 20.59663 5.07644 6.03296 -0.023127 0.027556 0.039224 17.96484 5.07644 3.05152 0.023127 0.027556 -0.039224 8.09701 2.88611 3.15460 0.023127 -0.027556 -0.039224 10.72879 2.88611 6.13604 -0.023127 -0.027556 0.039224 20.74958 6.56216 4.08798 0.048821 -0.012964 0.023608 17.81189 6.56216 4.99650 -0.048821 -0.012964 -0.023608 7.94405 1.40038 5.09958 -0.048821 0.012964 -0.023608 10.88174 1.40038 4.19106 0.048821 0.012964 0.023608 20.19956 1.42801 8.80344 0.031191 0.011917 -0.036568 18.36191 1.42801 0.28104 -0.031191 0.011917 0.036568 8.49408 6.53453 0.38412 -0.031191 -0.011917 0.036568 10.33172 6.53453 8.90652 0.031191 -0.011917 -0.036568 21.09414 2.92316 1.25384 0.074626 0.016193 -0.002611 17.46732 2.92316 7.83064 -0.074626 0.016193 0.002611 7.59949 5.03939 7.93372 -0.074626 -0.016193 0.002611 11.22631 5.03939 1.35692 0.074626 -0.016193 -0.002611 22.67905 5.34023 4.82488 -0.006598 0.077235 0.006886 15.88242 5.34023 4.25961 0.006598 0.077235 -0.006886 6.01458 2.62231 4.36269 0.006598 -0.077235 -0.006886 12.81121 2.62231 4.92796 -0.006598 -0.077235 0.006886 3.37443 2.64686 0.10957 -0.139746 0.045357 -0.031001 15.45136 2.64686 9.18108 0.139746 0.045357 0.031001 25.31920 5.31569 9.07799 0.139746 -0.045357 0.031001 13.24227 5.31569 0.00649 -0.139746 -0.045357 -0.031001 0.77177 0.00000 1.95983 0.163294 -0.000000 0.033382 18.05402 0.00000 7.33082 -0.163294 -0.000000 -0.033382 9.94468 0.00000 6.57630 0.043521 -0.000000 0.142414 8.88112 0.00000 2.71435 -0.043521 -0.000000 -0.142414 3.55609 2.69721 6.03732 0.023033 0.017059 0.017428 15.26971 2.69721 3.25333 -0.023033 0.017059 -0.017428 25.13754 5.26534 3.15025 -0.023033 -0.017059 -0.017428 13.42392 5.26534 5.93424 0.023033 -0.017059 0.017428 20.26984 5.80843 1.47437 0.015977 -0.025829 -0.053848 18.29163 5.80843 7.61011 -0.015977 -0.025829 0.053848 8.42379 2.15412 7.71319 -0.015977 0.025829 0.053848 10.40201 2.15412 1.57745 0.015977 0.025829 -0.053848 19.51871 2.14731 6.08651 0.102652 0.015890 0.101745 19.04276 2.14731 2.99798 -0.102652 0.015890 -0.101745 9.17493 5.81523 3.10106 -0.102652 -0.015890 -0.101745 9.65087 5.81523 6.18959 0.102652 -0.015890 0.101745 3.58447 2.98467 3.14020 0.025211 -0.029804 0.036224 15.24133 2.98467 6.15044 -0.025211 -0.029804 -0.036224 25.10917 4.97788 6.04736 -0.025211 0.029804 -0.036224 13.45230 4.97788 3.03712 0.025211 0.029804 0.036224 12.18298 0.00000 7.98281 -0.005341 -0.000000 -0.091359 6.64282 0.00000 1.30784 0.005341 -0.000000 0.091359 1.76065 0.00000 1.94524 0.029734 -0.000000 0.020692 17.06515 0.00000 7.34540 -0.029734 -0.000000 -0.020692 0.56906 0.00000 2.91348 -0.122292 -0.000000 -0.027219 18.25674 0.00000 6.37717 0.122292 -0.000000 0.027219 10.82256 0.00000 7.04760 0.118926 -0.000000 -0.048886 8.00324 0.00000 2.24304 -0.118926 -0.000000 0.048886 9.29257 0.00000 7.29395 -0.056328 -0.000000 0.119309 9.53322 0.00000 1.99670 0.056328 -0.000000 -0.119309 4.17662 2.40043 6.77499 -0.032773 -0.019491 -0.003943 14.64917 2.40043 2.51565 0.032773 -0.019491 0.003943 24.51701 5.56212 2.41257 0.032773 0.019491 0.003943 14.04446 5.56212 6.67191 -0.032773 0.019491 -0.003943 3.04421 1.89178 5.76761 -0.027799 0.056121 -0.000152 15.78159 1.89178 3.52304 0.027799 0.056121 0.000152 25.64942 6.07076 3.41995 0.027799 -0.056121 0.000152 12.91204 6.07076 5.66453 -0.027799 -0.056121 -0.000152 21.08863 5.71452 0.93366 -0.001960 0.028959 0.073748 17.47284 5.71452 8.15082 0.001960 0.028959 -0.073748 7.60500 2.24803 8.25390 0.001960 -0.028959 -0.073748 11.22079 2.24803 1.03674 -0.001960 -0.028959 0.073748 20.58576 6.21629 2.32072 -0.050370 0.026131 -0.087266 17.97570 6.21629 6.76376 0.050370 0.026131 0.087266 8.10787 1.74626 6.86684 0.050370 -0.026131 0.087266 10.71793 1.74626 2.42380 -0.050370 -0.026131 -0.087266 20.27732 1.95820 5.49710 -0.070729 0.009945 0.062573 18.28415 1.95820 3.58738 0.070729 0.009945 -0.062573 8.41631 6.00434 3.69046 0.070729 -0.009945 -0.062573 10.40949 6.00434 5.60018 -0.070729 -0.009945 0.062573 19.64022 1.59374 6.89226 0.168903 0.047212 -0.069072 18.92124 1.59374 2.19222 -0.168903 0.047212 0.069072 9.05341 6.36881 2.29531 -0.168903 -0.047212 0.069072 9.77239 6.36881 6.99534 0.168903 -0.047212 -0.069072 3.68525 2.00490 3.03290 -0.031166 0.062296 0.000486 15.14054 2.00490 6.25775 0.031166 0.062296 -0.000486 25.00838 5.95765 6.15467 0.031166 -0.062296 -0.000486 13.55309 5.95765 2.92982 -0.031166 -0.062296 0.000486 22.45604 3.18694 2.50293 0.001814 0.002152 -0.027903 16.10543 3.18694 6.58155 -0.001814 0.002152 0.027903 6.23759 4.77560 6.68463 -0.001814 -0.002152 0.027903 12.58820 4.77560 2.60602 0.001814 -0.002152 -0.027903 13.13373 0.00000 7.69066 -0.093184 -0.000000 0.019462 5.69207 0.00000 1.59999 0.093184 -0.000000 -0.019462 12.16953 0.00000 8.96524 -0.015886 -0.000000 -0.045471 6.65626 0.00000 0.32541 0.015886 -0.000000 0.045471 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8176720260 eV energy without entropy= -688.8176720260 energy(sigma->0) = -688.81767203 d Force = 0.1837481E-01[ 0.124E-01, 0.244E-01] d Energy = 0.1964618E-01-0.127E-02 d Force = 0.3037269E+01[ 0.316E+01, 0.292E+01] d Ewald = 0.6498786E+01-0.346E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019646 1 .order -0.019635 -0.025905 -0.013365 (g-gl).g = 0.777E-01 g.g = 0.954E-01 gl.gl = 0.909E-01 g(Force) = 0.898E-01 g(Stress)= 0.559E-02 ortho =-0.277E-02 gamma = 0.85417 trial = 0.27845 opt step = 0.57521 (harmonic = 0.57521) maximal distance =0.04028159 next E = -688.824783 (d E = -0.02676) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1841674E-01 (-0.8162381E+00) number of electron 559.9999996 magnetization augmentation part 35.0995819 magnetization free energy = -0.676119997059E+03 energy without entropy= -0.676119997059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1418316E-01 (-0.1689177E-01) number of electron 559.9999996 magnetization augmentation part 35.1162504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9646 0.9646 free energy = -0.676134180218E+03 energy without entropy= -0.676134180218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.8225360E-03 (-0.3328522E-03) number of electron 559.9999996 magnetization augmentation part 35.1183430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4965 1.0275 1.9655 free energy = -0.676133357682E+03 energy without entropy= -0.676133357682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1695452E-04 (-0.2418771E-03) number of electron 559.9999996 magnetization augmentation part 35.1157265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 2.3049 0.9991 0.9991 free energy = -0.676133340728E+03 energy without entropy= -0.676133340728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2984198E-04 (-0.4876307E-04) number of electron 559.9999996 magnetization augmentation part 35.1156708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3577 2.4602 1.0821 1.0821 0.8065 free energy = -0.676133370570E+03 energy without entropy= -0.676133370570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1956942E-05 (-0.7612117E-05) number of electron 559.9999996 magnetization augmentation part 35.1156708 magnetization free energy = -0.676133372527E+03 energy without entropy= -0.676133372527E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3796 2 -35.3796 3 -34.9876 4 -34.9876 5 -34.8492 6 -34.8492 7 -34.8492 8 -34.8492 9 -38.7913 10 -39.0276 11 -38.8331 12 -38.8331 13 -38.8903 14 -38.8903 15 -38.8903 16 -38.8903 17 -95.0086 18 -95.0086 19 -95.0086 20 -95.0086 21 -94.7366 22 -94.7366 23 -94.7366 24 -94.7366 25 -93.7435 26 -93.7435 27 -93.3443 28 -93.3443 29 -93.0699 30 -93.0699 31 -93.0699 32 -93.0699 33 -74.3112 34 -74.3112 35 -74.3112 36 -74.3112 37 -74.4827 38 -74.4827 39 -74.4827 40 -74.4827 41 -74.5388 42 -74.5388 43 -74.5388 44 -74.5388 45 -74.6801 46 -74.6801 47 -74.6801 48 -74.6801 49 -74.4725 50 -74.4725 51 -74.4725 52 -74.4725 53 -74.3835 54 -74.3835 55 -74.3835 56 -74.3835 57 -74.6033 58 -74.6033 59 -74.6033 60 -74.6033 61 -74.0649 62 -74.0649 63 -74.0649 64 -74.0649 65 -75.1251 66 -75.1251 67 -74.6736 68 -74.6736 69 -74.9214 70 -74.9214 71 -74.9214 72 -74.9214 73 -74.7807 74 -74.7807 75 -74.7807 76 -74.7807 77 -75.1298 78 -75.1298 79 -75.1298 80 -75.1298 81 -74.9375 82 -74.9375 83 -74.9375 84 -74.9375 85 -74.7634 86 -74.7634 87 -38.4595 88 -38.4595 89 -38.9891 90 -38.9891 91 -37.8743 92 -37.8743 93 -38.7457 94 -38.7457 95 -38.0290 96 -38.0290 97 -38.0290 98 -38.0290 99 -38.4447 100 -38.4447 101 -38.4447 102 -38.4447 103 -38.2571 104 -38.2571 105 -38.2571 106 -38.2571 107 -38.3608 108 -38.3609 109 -38.3608 110 -38.3609 111 -38.7605 112 -38.7606 113 -38.7605 114 -38.7606 115 -38.6807 116 -38.6807 117 -38.6807 118 -38.6807 119 -38.4199 120 -38.4199 121 -38.4199 122 -38.4199 123 -38.2773 124 -38.2773 125 -38.2773 126 -38.2773 127 -38.3035 128 -38.3035 129 -38.3919 130 -38.3919 E-fermi : -0.0792 XC(G=0): -8.6609 alpha+bet : -7.9061 Fermi energy: -0.0791510256 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1007 2.00000 2 -28.1007 2.00000 3 -27.7260 2.00000 4 -27.7260 2.00000 5 -27.5848 2.00000 6 -27.5847 2.00000 7 -27.5767 2.00000 8 -27.5766 2.00000 9 -23.4677 2.00000 10 -23.4575 2.00000 11 -23.4074 2.00000 12 -23.4037 2.00000 13 -23.1552 2.00000 14 -23.1485 2.00000 15 -23.0844 2.00000 16 -23.0791 2.00000 17 -19.9856 2.00000 18 -19.9450 2.00000 19 -19.8482 2.00000 20 -19.8003 2.00000 21 -19.7536 2.00000 22 -19.7254 2.00000 23 -19.7187 2.00000 24 -19.7102 2.00000 25 -19.6892 2.00000 26 -19.6539 2.00000 27 -19.6270 2.00000 28 -19.6223 2.00000 29 -19.5952 2.00000 30 -19.5702 2.00000 31 -19.5352 2.00000 32 -19.5278 2.00000 33 -19.5145 2.00000 34 -19.5044 2.00000 35 -19.4786 2.00000 36 -19.4730 2.00000 37 -19.2932 2.00000 38 -19.2663 2.00000 39 -19.2365 2.00000 40 -19.2260 2.00000 41 -19.2235 2.00000 42 -19.2041 2.00000 43 -19.1961 2.00000 44 -19.1897 2.00000 45 -19.1857 2.00000 46 -19.1809 2.00000 47 -19.1080 2.00000 48 -19.0986 2.00000 49 -19.0959 2.00000 50 -19.0436 2.00000 51 -19.0082 2.00000 52 -18.9644 2.00000 53 -18.9630 2.00000 54 -18.9566 2.00000 55 -18.9090 2.00000 56 -18.8933 2.00000 57 -18.8917 2.00000 58 -18.8887 2.00000 59 -18.8642 2.00000 60 -18.8411 2.00000 61 -18.7975 2.00000 62 -18.7712 2.00000 63 -13.4146 2.00000 64 -13.4129 2.00000 65 -12.9298 2.00000 66 -12.9284 2.00000 67 -12.8298 2.00000 68 -12.8273 2.00000 69 -12.7037 2.00000 70 -12.6992 2.00000 71 -11.6146 2.00000 72 -11.6145 2.00000 73 -11.6009 2.00000 74 -11.5992 2.00000 75 -11.5700 2.00000 76 -11.5699 2.00000 77 -11.2603 2.00000 78 -11.2595 2.00000 79 -11.2366 2.00000 80 -11.2313 2.00000 81 -11.2200 2.00000 82 -11.2187 2.00000 83 -11.1759 2.00000 84 -11.1681 2.00000 85 -11.1332 2.00000 86 -11.1273 2.00000 87 -11.1042 2.00000 88 -11.1000 2.00000 89 -11.0792 2.00000 90 -11.0748 2.00000 91 -11.0744 2.00000 92 -11.0721 2.00000 93 -11.0592 2.00000 94 -11.0584 2.00000 95 -9.4905 2.00000 96 -9.3152 2.00000 97 -9.2979 2.00000 98 -9.1507 2.00000 99 -9.1100 2.00000 100 -8.8884 2.00000 101 -8.8610 2.00000 102 -8.7023 2.00000 103 -8.0077 2.00000 104 -7.8784 2.00000 105 -7.7743 2.00000 106 -7.7124 2.00000 107 -7.7122 2.00000 108 -7.6749 2.00000 109 -7.6008 2.00000 110 -7.5775 2.00000 111 -7.5169 2.00000 112 -7.4722 2.00000 113 -7.4664 2.00000 114 -7.4285 2.00000 115 -7.4240 2.00000 116 -7.3894 2.00000 117 -7.3627 2.00000 118 -7.3405 2.00000 119 -7.3286 2.00000 120 -7.2924 2.00000 121 -7.2910 2.00000 122 -7.2690 2.00000 123 -7.2218 2.00000 124 -7.1022 2.00000 125 -7.0285 2.00000 126 -7.0269 2.00000 127 -6.9768 2.00000 128 -6.8993 2.00000 129 -6.8059 2.00000 130 -6.7791 2.00000 131 -6.6547 2.00000 132 -6.6414 2.00000 133 -6.6385 2.00000 134 -6.6153 2.00000 135 -6.5941 2.00000 136 -6.5163 2.00000 137 -6.4212 2.00000 138 -6.4210 2.00000 139 -6.3760 2.00000 140 -6.2646 2.00000 141 -6.2644 2.00000 142 -6.2229 2.00000 143 -6.1155 2.00000 144 -6.1022 2.00000 145 -5.9824 2.00000 146 -5.9774 2.00000 147 -5.7730 2.00000 148 -5.7277 2.00000 149 -5.3077 2.00000 150 -5.2596 2.00000 151 -5.1179 2.00000 152 -5.0824 2.00000 153 -5.0247 2.00000 154 -4.9992 2.00000 155 -4.8960 2.00000 156 -4.7979 2.00000 157 -4.7898 2.00000 158 -4.6472 2.00000 159 -4.5715 2.00000 160 -4.5095 2.00000 161 -4.4756 2.00000 162 -4.4278 2.00000 163 -4.3379 2.00000 164 -4.3366 2.00000 165 -4.3288 2.00000 166 -4.2950 2.00000 167 -4.1351 2.00000 168 -4.1349 2.00000 169 -3.7769 2.00000 170 -3.7451 2.00000 171 -3.7239 2.00000 172 -3.6400 2.00000 173 -3.6236 2.00000 174 -3.5988 2.00000 175 -3.5494 2.00000 176 -3.5228 2.00000 177 -3.5068 2.00000 178 -3.5053 2.00000 179 -3.4348 2.00000 180 -3.3956 2.00000 181 -3.3283 2.00000 182 -3.3241 2.00000 183 -3.3057 2.00000 184 -3.2818 2.00000 185 -3.2289 2.00000 186 -3.2110 2.00000 187 -3.1903 2.00000 188 -3.1690 2.00000 189 -3.1549 2.00000 190 -3.1364 2.00000 191 -3.0591 2.00000 192 -3.0068 2.00000 193 -2.9746 2.00000 194 -2.9684 2.00000 195 -2.9271 2.00000 196 -2.8667 2.00000 197 -2.8562 2.00000 198 -2.8440 2.00000 199 -2.8346 2.00000 200 -2.7959 2.00000 201 -2.7785 2.00000 202 -2.7103 2.00000 203 -2.6203 2.00000 204 -2.6165 2.00000 205 -2.5959 2.00000 206 -2.5784 2.00000 207 -2.5514 2.00000 208 -2.5336 2.00000 209 -2.4092 2.00000 210 -2.3879 2.00000 211 -2.3013 2.00000 212 -2.2570 2.00000 213 -2.2556 2.00000 214 -2.2386 2.00000 215 -2.1772 2.00000 216 -2.1677 2.00000 217 -2.1668 2.00000 218 -2.1144 2.00000 219 -2.0155 2.00000 220 -1.9956 2.00000 221 -1.9910 2.00000 222 -1.8944 2.00000 223 -1.8779 2.00000 224 -1.8248 2.00000 225 -1.7529 2.00000 226 -1.7509 2.00000 227 -1.7262 2.00000 228 -1.6833 2.00000 229 -1.5885 2.00000 230 -1.5864 2.00000 231 -1.5718 2.00000 232 -1.5351 2.00000 233 -1.4844 2.00000 234 -1.4796 2.00000 235 -1.4441 2.00000 236 -1.3888 2.00000 237 -1.3124 2.00000 238 -1.2993 2.00000 239 -1.2400 2.00000 240 -1.2267 2.00000 241 -1.2150 2.00000 242 -1.2097 2.00000 243 -1.1947 2.00000 244 -1.1934 2.00000 245 -1.1674 2.00000 246 -1.1346 2.00000 247 -1.1219 2.00000 248 -1.1208 2.00000 249 -1.0811 2.00000 250 -1.0666 2.00000 251 -1.0419 2.00000 252 -1.0398 2.00000 253 -1.0087 2.00000 254 -0.9790 2.00000 255 -0.9565 2.00000 256 -0.9484 2.00000 257 -0.9362 2.00000 258 -0.9250 2.00000 259 -0.9015 2.00000 260 -0.8815 2.00000 261 -0.8784 2.00000 262 -0.8676 2.00000 263 -0.8379 2.00000 264 -0.8320 2.00000 265 -0.8299 2.00000 266 -0.8044 2.00000 267 -0.7575 2.00000 268 -0.7557 2.00000 269 -0.7421 2.00000 270 -0.7360 2.00000 271 -0.7017 2.00000 272 -0.6880 2.00000 273 -0.6458 2.00000 274 -0.6435 2.00000 275 -0.5948 2.00000 276 -0.5786 2.00000 277 -0.5643 2.00000 278 -0.5366 2.00000 279 -0.3491 2.00000 280 -0.3371 2.00000 281 4.6708 0.00000 282 5.8359 0.00000 283 6.0132 0.00000 284 6.3818 0.00000 285 6.4336 0.00000 286 6.5859 0.00000 287 6.6874 0.00000 288 6.7040 0.00000 289 6.8344 0.00000 290 6.9327 0.00000 291 7.0402 0.00000 292 7.1071 0.00000 293 7.1134 0.00000 294 7.1947 0.00000 295 7.2782 0.00000 296 7.2877 0.00000 297 7.3206 0.00000 298 7.4390 0.00000 299 7.4979 0.00000 300 7.6350 0.00000 301 7.6594 0.00000 302 7.7024 0.00000 303 7.7256 0.00000 304 7.7261 0.00000 305 7.7985 0.00000 306 7.8371 0.00000 307 7.8383 0.00000 308 7.8764 0.00000 309 7.9096 0.00000 310 7.9569 0.00000 311 7.9823 0.00000 312 8.0015 0.00000 313 8.0866 0.00000 314 8.1128 0.00000 315 8.1315 0.00000 316 8.1466 0.00000 317 8.1900 0.00000 318 8.2045 0.00000 319 8.2146 0.00000 320 8.2268 0.00000 321 8.2478 0.00000 322 8.2825 0.00000 323 8.2935 0.00000 324 8.3328 0.00000 325 8.4520 0.00000 326 8.4524 0.00000 327 8.5193 0.00000 328 8.5321 0.00000 329 8.5746 0.00000 330 8.6072 0.00000 331 8.6263 0.00000 332 8.6540 0.00000 333 8.6772 0.00000 334 8.7118 0.00000 335 8.7197 0.00000 336 8.7384 0.00000 337 8.7774 0.00000 338 8.8124 0.00000 339 8.8441 0.00000 340 8.8480 0.00000 341 8.8779 0.00000 342 8.9047 0.00000 343 8.9386 0.00000 344 8.9860 0.00000 345 9.0296 0.00000 346 9.0516 0.00000 347 9.0566 0.00000 348 9.0812 0.00000 349 9.1106 0.00000 350 9.1662 0.00000 351 9.2047 0.00000 352 9.2582 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1007 2.00000 2 -28.1007 2.00000 3 -27.7260 2.00000 4 -27.7260 2.00000 5 -27.5847 2.00000 6 -27.5847 2.00000 7 -27.5767 2.00000 8 -27.5767 2.00000 9 -23.4669 2.00000 10 -23.4584 2.00000 11 -23.4082 2.00000 12 -23.4028 2.00000 13 -23.1557 2.00000 14 -23.1480 2.00000 15 -23.0838 2.00000 16 -23.0797 2.00000 17 -19.9855 2.00000 18 -19.9448 2.00000 19 -19.8486 2.00000 20 -19.8032 2.00000 21 -19.7470 2.00000 22 -19.7236 2.00000 23 -19.7151 2.00000 24 -19.7135 2.00000 25 -19.6893 2.00000 26 -19.6641 2.00000 27 -19.6270 2.00000 28 -19.6254 2.00000 29 -19.5872 2.00000 30 -19.5703 2.00000 31 -19.5322 2.00000 32 -19.5311 2.00000 33 -19.5175 2.00000 34 -19.5011 2.00000 35 -19.4758 2.00000 36 -19.4755 2.00000 37 -19.2913 2.00000 38 -19.2655 2.00000 39 -19.2339 2.00000 40 -19.2335 2.00000 41 -19.2243 2.00000 42 -19.2061 2.00000 43 -19.1978 2.00000 44 -19.1916 2.00000 45 -19.1839 2.00000 46 -19.1769 2.00000 47 -19.1048 2.00000 48 -19.1047 2.00000 49 -19.0844 2.00000 50 -19.0504 2.00000 51 -19.0066 2.00000 52 -18.9647 2.00000 53 -18.9643 2.00000 54 -18.9567 2.00000 55 -18.9096 2.00000 56 -18.8923 2.00000 57 -18.8910 2.00000 58 -18.8894 2.00000 59 -18.8638 2.00000 60 -18.8411 2.00000 61 -18.7974 2.00000 62 -18.7715 2.00000 63 -13.4138 2.00000 64 -13.4137 2.00000 65 -12.9295 2.00000 66 -12.9286 2.00000 67 -12.8289 2.00000 68 -12.8284 2.00000 69 -12.7015 2.00000 70 -12.7011 2.00000 71 -11.6148 2.00000 72 -11.6145 2.00000 73 -11.6004 2.00000 74 -11.5997 2.00000 75 -11.5700 2.00000 76 -11.5699 2.00000 77 -11.2599 2.00000 78 -11.2599 2.00000 79 -11.2351 2.00000 80 -11.2342 2.00000 81 -11.2194 2.00000 82 -11.2186 2.00000 83 -11.1721 2.00000 84 -11.1719 2.00000 85 -11.1302 2.00000 86 -11.1302 2.00000 87 -11.1020 2.00000 88 -11.1020 2.00000 89 -11.0778 2.00000 90 -11.0775 2.00000 91 -11.0728 2.00000 92 -11.0726 2.00000 93 -11.0588 2.00000 94 -11.0588 2.00000 95 -9.4757 2.00000 96 -9.3591 2.00000 97 -9.2795 2.00000 98 -9.1507 2.00000 99 -9.0666 2.00000 100 -8.9518 2.00000 101 -8.8259 2.00000 102 -8.7090 2.00000 103 -8.0018 2.00000 104 -7.8792 2.00000 105 -7.8090 2.00000 106 -7.7093 2.00000 107 -7.6841 2.00000 108 -7.6696 2.00000 109 -7.5930 2.00000 110 -7.5913 2.00000 111 -7.4852 2.00000 112 -7.4834 2.00000 113 -7.4536 2.00000 114 -7.4408 2.00000 115 -7.4053 2.00000 116 -7.4045 2.00000 117 -7.3613 2.00000 118 -7.3474 2.00000 119 -7.3234 2.00000 120 -7.3216 2.00000 121 -7.2737 2.00000 122 -7.2520 2.00000 123 -7.2050 2.00000 124 -7.1127 2.00000 125 -7.0754 2.00000 126 -7.0222 2.00000 127 -6.9841 2.00000 128 -6.9508 2.00000 129 -6.7573 2.00000 130 -6.7361 2.00000 131 -6.7048 2.00000 132 -6.6437 2.00000 133 -6.6283 2.00000 134 -6.6043 2.00000 135 -6.5588 2.00000 136 -6.5164 2.00000 137 -6.4560 2.00000 138 -6.4283 2.00000 139 -6.3601 2.00000 140 -6.2833 2.00000 141 -6.2524 2.00000 142 -6.2242 2.00000 143 -6.1093 2.00000 144 -6.1052 2.00000 145 -5.9902 2.00000 146 -5.9674 2.00000 147 -5.7624 2.00000 148 -5.7382 2.00000 149 -5.2899 2.00000 150 -5.2700 2.00000 151 -5.1383 2.00000 152 -5.0720 2.00000 153 -5.0359 2.00000 154 -5.0027 2.00000 155 -4.8465 2.00000 156 -4.8363 2.00000 157 -4.7300 2.00000 158 -4.7028 2.00000 159 -4.5674 2.00000 160 -4.5278 2.00000 161 -4.4302 2.00000 162 -4.4192 2.00000 163 -4.3595 2.00000 164 -4.3467 2.00000 165 -4.3152 2.00000 166 -4.3131 2.00000 167 -4.1450 2.00000 168 -4.1303 2.00000 169 -3.7903 2.00000 170 -3.7593 2.00000 171 -3.6993 2.00000 172 -3.6380 2.00000 173 -3.6101 2.00000 174 -3.5881 2.00000 175 -3.5802 2.00000 176 -3.5605 2.00000 177 -3.4876 2.00000 178 -3.4857 2.00000 179 -3.4332 2.00000 180 -3.4271 2.00000 181 -3.3325 2.00000 182 -3.3211 2.00000 183 -3.2819 2.00000 184 -3.2718 2.00000 185 -3.2134 2.00000 186 -3.2091 2.00000 187 -3.1964 2.00000 188 -3.1783 2.00000 189 -3.1480 2.00000 190 -3.1379 2.00000 191 -3.0684 2.00000 192 -2.9837 2.00000 193 -2.9793 2.00000 194 -2.9400 2.00000 195 -2.9319 2.00000 196 -2.9125 2.00000 197 -2.8910 2.00000 198 -2.8483 2.00000 199 -2.8204 2.00000 200 -2.7777 2.00000 201 -2.7398 2.00000 202 -2.7228 2.00000 203 -2.6127 2.00000 204 -2.6049 2.00000 205 -2.5938 2.00000 206 -2.5843 2.00000 207 -2.5517 2.00000 208 -2.5376 2.00000 209 -2.4157 2.00000 210 -2.3834 2.00000 211 -2.2909 2.00000 212 -2.2844 2.00000 213 -2.2267 2.00000 214 -2.2160 2.00000 215 -2.1870 2.00000 216 -2.1752 2.00000 217 -2.1693 2.00000 218 -2.1056 2.00000 219 -2.0882 2.00000 220 -2.0200 2.00000 221 -1.8998 2.00000 222 -1.8916 2.00000 223 -1.8809 2.00000 224 -1.8452 2.00000 225 -1.7610 2.00000 226 -1.7568 2.00000 227 -1.7140 2.00000 228 -1.7022 2.00000 229 -1.5855 2.00000 230 -1.5839 2.00000 231 -1.5664 2.00000 232 -1.5147 2.00000 233 -1.5110 2.00000 234 -1.4494 2.00000 235 -1.4267 2.00000 236 -1.4149 2.00000 237 -1.3178 2.00000 238 -1.2705 2.00000 239 -1.2456 2.00000 240 -1.2395 2.00000 241 -1.2255 2.00000 242 -1.2035 2.00000 243 -1.1981 2.00000 244 -1.1759 2.00000 245 -1.1713 2.00000 246 -1.1569 2.00000 247 -1.1208 2.00000 248 -1.1046 2.00000 249 -1.0947 2.00000 250 -1.0816 2.00000 251 -1.0359 2.00000 252 -1.0175 2.00000 253 -1.0086 2.00000 254 -0.9932 2.00000 255 -0.9779 2.00000 256 -0.9638 2.00000 257 -0.9396 2.00000 258 -0.9202 2.00000 259 -0.9106 2.00000 260 -0.8800 2.00000 261 -0.8634 2.00000 262 -0.8466 2.00000 263 -0.8331 2.00000 264 -0.8129 2.00000 265 -0.7995 2.00000 266 -0.7988 2.00000 267 -0.7834 2.00000 268 -0.7678 2.00000 269 -0.7608 2.00000 270 -0.7345 2.00000 271 -0.6994 2.00000 272 -0.6951 2.00000 273 -0.6693 2.00000 274 -0.6444 2.00000 275 -0.6033 2.00000 276 -0.5587 2.00000 277 -0.5581 2.00000 278 -0.5208 2.00000 279 -0.3563 2.00000 280 -0.3478 2.00000 281 5.0360 0.00000 282 5.1920 0.00000 283 6.1296 0.00000 284 6.2335 0.00000 285 6.5573 0.00000 286 6.6211 0.00000 287 6.6497 0.00000 288 6.7092 0.00000 289 6.8995 0.00000 290 6.9499 0.00000 291 7.1419 0.00000 292 7.1461 0.00000 293 7.2395 0.00000 294 7.2497 0.00000 295 7.3094 0.00000 296 7.3105 0.00000 297 7.3812 0.00000 298 7.4920 0.00000 299 7.5096 0.00000 300 7.5490 0.00000 301 7.6612 0.00000 302 7.6825 0.00000 303 7.6997 0.00000 304 7.7372 0.00000 305 7.7687 0.00000 306 7.7915 0.00000 307 7.8607 0.00000 308 7.8808 0.00000 309 7.8825 0.00000 310 7.8979 0.00000 311 7.9308 0.00000 312 7.9939 0.00000 313 8.0387 0.00000 314 8.0925 0.00000 315 8.0976 0.00000 316 8.1232 0.00000 317 8.1558 0.00000 318 8.1636 0.00000 319 8.2280 0.00000 320 8.2596 0.00000 321 8.2807 0.00000 322 8.3031 0.00000 323 8.3569 0.00000 324 8.3943 0.00000 325 8.4261 0.00000 326 8.4513 0.00000 327 8.4848 0.00000 328 8.4902 0.00000 329 8.5240 0.00000 330 8.5491 0.00000 331 8.5935 0.00000 332 8.6239 0.00000 333 8.6528 0.00000 334 8.6646 0.00000 335 8.7116 0.00000 336 8.7158 0.00000 337 8.7523 0.00000 338 8.8012 0.00000 339 8.8648 0.00000 340 8.8757 0.00000 341 8.9371 0.00000 342 8.9452 0.00000 343 8.9621 0.00000 344 8.9958 0.00000 345 9.0033 0.00000 346 9.0281 0.00000 347 9.0959 0.00000 348 9.1604 0.00000 349 9.1708 0.00000 350 9.1713 0.00000 351 9.1947 0.00000 352 9.2231 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1007 2.00000 2 -28.1007 2.00000 3 -27.7260 2.00000 4 -27.7260 2.00000 5 -27.5847 2.00000 6 -27.5847 2.00000 7 -27.5767 2.00000 8 -27.5766 2.00000 9 -23.4660 2.00000 10 -23.4593 2.00000 11 -23.4092 2.00000 12 -23.4019 2.00000 13 -23.1563 2.00000 14 -23.1474 2.00000 15 -23.0833 2.00000 16 -23.0803 2.00000 17 -19.9858 2.00000 18 -19.9450 2.00000 19 -19.8481 2.00000 20 -19.8003 2.00000 21 -19.7375 2.00000 22 -19.7270 2.00000 23 -19.7239 2.00000 24 -19.7207 2.00000 25 -19.6898 2.00000 26 -19.6519 2.00000 27 -19.6307 2.00000 28 -19.6299 2.00000 29 -19.5847 2.00000 30 -19.5705 2.00000 31 -19.5338 2.00000 32 -19.5279 2.00000 33 -19.5209 2.00000 34 -19.4989 2.00000 35 -19.4766 2.00000 36 -19.4748 2.00000 37 -19.2884 2.00000 38 -19.2650 2.00000 39 -19.2335 2.00000 40 -19.2322 2.00000 41 -19.2321 2.00000 42 -19.2112 2.00000 43 -19.1978 2.00000 44 -19.1897 2.00000 45 -19.1824 2.00000 46 -19.1759 2.00000 47 -19.1093 2.00000 48 -19.0924 2.00000 49 -19.0806 2.00000 50 -19.0589 2.00000 51 -19.0081 2.00000 52 -18.9642 2.00000 53 -18.9641 2.00000 54 -18.9566 2.00000 55 -18.9103 2.00000 56 -18.8914 2.00000 57 -18.8906 2.00000 58 -18.8899 2.00000 59 -18.8636 2.00000 60 -18.8411 2.00000 61 -18.7974 2.00000 62 -18.7717 2.00000 63 -13.4145 2.00000 64 -13.4130 2.00000 65 -12.9306 2.00000 66 -12.9276 2.00000 67 -12.8295 2.00000 68 -12.8276 2.00000 69 -12.7039 2.00000 70 -12.6987 2.00000 71 -11.6151 2.00000 72 -11.6143 2.00000 73 -11.6002 2.00000 74 -11.5998 2.00000 75 -11.5701 2.00000 76 -11.5698 2.00000 77 -11.2603 2.00000 78 -11.2596 2.00000 79 -11.2358 2.00000 80 -11.2325 2.00000 81 -11.2198 2.00000 82 -11.2194 2.00000 83 -11.1764 2.00000 84 -11.1673 2.00000 85 -11.1325 2.00000 86 -11.1287 2.00000 87 -11.1045 2.00000 88 -11.0996 2.00000 89 -11.0796 2.00000 90 -11.0743 2.00000 91 -11.0739 2.00000 92 -11.0727 2.00000 93 -11.0590 2.00000 94 -11.0587 2.00000 95 -9.4939 2.00000 96 -9.3049 2.00000 97 -9.2841 2.00000 98 -9.1313 2.00000 99 -9.1234 2.00000 100 -8.9261 2.00000 101 -8.8970 2.00000 102 -8.6506 2.00000 103 -8.0030 2.00000 104 -7.8847 2.00000 105 -7.7915 2.00000 106 -7.7296 2.00000 107 -7.7023 2.00000 108 -7.6624 2.00000 109 -7.6274 2.00000 110 -7.5449 2.00000 111 -7.4957 2.00000 112 -7.4652 2.00000 113 -7.4644 2.00000 114 -7.4298 2.00000 115 -7.4174 2.00000 116 -7.3830 2.00000 117 -7.3587 2.00000 118 -7.3314 2.00000 119 -7.3276 2.00000 120 -7.3059 2.00000 121 -7.2819 2.00000 122 -7.2722 2.00000 123 -7.2392 2.00000 124 -7.1241 2.00000 125 -7.0508 2.00000 126 -7.0058 2.00000 127 -6.9937 2.00000 128 -6.9140 2.00000 129 -6.8137 2.00000 130 -6.7927 2.00000 131 -6.6422 2.00000 132 -6.6387 2.00000 133 -6.6129 2.00000 134 -6.5927 2.00000 135 -6.5685 2.00000 136 -6.5244 2.00000 137 -6.4600 2.00000 138 -6.4314 2.00000 139 -6.3691 2.00000 140 -6.2787 2.00000 141 -6.2496 2.00000 142 -6.2178 2.00000 143 -6.1169 2.00000 144 -6.1010 2.00000 145 -6.0004 2.00000 146 -5.9540 2.00000 147 -5.7525 2.00000 148 -5.7497 2.00000 149 -5.3120 2.00000 150 -5.2216 2.00000 151 -5.1644 2.00000 152 -5.0716 2.00000 153 -5.0281 2.00000 154 -5.0091 2.00000 155 -4.8813 2.00000 156 -4.8027 2.00000 157 -4.7407 2.00000 158 -4.6725 2.00000 159 -4.5674 2.00000 160 -4.5477 2.00000 161 -4.4767 2.00000 162 -4.3633 2.00000 163 -4.3475 2.00000 164 -4.3355 2.00000 165 -4.3345 2.00000 166 -4.3301 2.00000 167 -4.1509 2.00000 168 -4.1271 2.00000 169 -3.8082 2.00000 170 -3.7313 2.00000 171 -3.7254 2.00000 172 -3.6339 2.00000 173 -3.6104 2.00000 174 -3.6065 2.00000 175 -3.5560 2.00000 176 -3.5232 2.00000 177 -3.5224 2.00000 178 -3.4652 2.00000 179 -3.4471 2.00000 180 -3.4214 2.00000 181 -3.3687 2.00000 182 -3.2974 2.00000 183 -3.2961 2.00000 184 -3.2710 2.00000 185 -3.2262 2.00000 186 -3.2101 2.00000 187 -3.1770 2.00000 188 -3.1765 2.00000 189 -3.1400 2.00000 190 -3.1343 2.00000 191 -3.0630 2.00000 192 -3.0111 2.00000 193 -2.9788 2.00000 194 -2.9550 2.00000 195 -2.9057 2.00000 196 -2.8998 2.00000 197 -2.8778 2.00000 198 -2.8531 2.00000 199 -2.7971 2.00000 200 -2.7735 2.00000 201 -2.7561 2.00000 202 -2.7116 2.00000 203 -2.6109 2.00000 204 -2.6091 2.00000 205 -2.6010 2.00000 206 -2.5826 2.00000 207 -2.5774 2.00000 208 -2.5188 2.00000 209 -2.4258 2.00000 210 -2.3800 2.00000 211 -2.3212 2.00000 212 -2.2498 2.00000 213 -2.2239 2.00000 214 -2.2230 2.00000 215 -2.2022 2.00000 216 -2.1773 2.00000 217 -2.1675 2.00000 218 -2.1039 2.00000 219 -1.9988 2.00000 220 -1.9984 2.00000 221 -1.9911 2.00000 222 -1.9009 2.00000 223 -1.8870 2.00000 224 -1.8276 2.00000 225 -1.7714 2.00000 226 -1.7507 2.00000 227 -1.7429 2.00000 228 -1.6909 2.00000 229 -1.5910 2.00000 230 -1.5734 2.00000 231 -1.5656 2.00000 232 -1.5203 2.00000 233 -1.5036 2.00000 234 -1.4503 2.00000 235 -1.4163 2.00000 236 -1.4144 2.00000 237 -1.3202 2.00000 238 -1.2741 2.00000 239 -1.2658 2.00000 240 -1.2429 2.00000 241 -1.2351 2.00000 242 -1.1979 2.00000 243 -1.1957 2.00000 244 -1.1809 2.00000 245 -1.1780 2.00000 246 -1.1391 2.00000 247 -1.1175 2.00000 248 -1.0988 2.00000 249 -1.0851 2.00000 250 -1.0624 2.00000 251 -1.0581 2.00000 252 -1.0181 2.00000 253 -1.0079 2.00000 254 -0.9851 2.00000 255 -0.9807 2.00000 256 -0.9427 2.00000 257 -0.9379 2.00000 258 -0.9335 2.00000 259 -0.9114 2.00000 260 -0.8939 2.00000 261 -0.8647 2.00000 262 -0.8614 2.00000 263 -0.8435 2.00000 264 -0.8260 2.00000 265 -0.8184 2.00000 266 -0.7835 2.00000 267 -0.7789 2.00000 268 -0.7608 2.00000 269 -0.7486 2.00000 270 -0.7116 2.00000 271 -0.7018 2.00000 272 -0.6920 2.00000 273 -0.6641 2.00000 274 -0.6592 2.00000 275 -0.6130 2.00000 276 -0.5712 2.00000 277 -0.5532 2.00000 278 -0.5148 2.00000 279 -0.3517 2.00000 280 -0.3453 2.00000 281 5.2423 0.00000 282 5.4033 0.00000 283 5.4590 0.00000 284 6.0294 0.00000 285 6.5718 0.00000 286 6.6469 0.00000 287 6.8479 0.00000 288 6.9140 0.00000 289 6.9968 0.00000 290 7.0482 0.00000 291 7.0689 0.00000 292 7.1744 0.00000 293 7.2843 0.00000 294 7.2987 0.00000 295 7.3584 0.00000 296 7.3737 0.00000 297 7.3955 0.00000 298 7.3967 0.00000 299 7.4544 0.00000 300 7.5328 0.00000 301 7.5390 0.00000 302 7.7112 0.00000 303 7.7598 0.00000 304 7.7684 0.00000 305 7.7943 0.00000 306 7.8247 0.00000 307 7.8257 0.00000 308 7.8680 0.00000 309 7.8894 0.00000 310 7.9447 0.00000 311 7.9579 0.00000 312 8.0051 0.00000 313 8.0074 0.00000 314 8.0346 0.00000 315 8.0514 0.00000 316 8.1079 0.00000 317 8.1402 0.00000 318 8.1477 0.00000 319 8.1754 0.00000 320 8.2115 0.00000 321 8.2274 0.00000 322 8.3185 0.00000 323 8.3764 0.00000 324 8.4044 0.00000 325 8.4259 0.00000 326 8.4573 0.00000 327 8.4893 0.00000 328 8.4966 0.00000 329 8.5040 0.00000 330 8.5634 0.00000 331 8.6364 0.00000 332 8.6466 0.00000 333 8.6610 0.00000 334 8.6870 0.00000 335 8.7169 0.00000 336 8.7485 0.00000 337 8.7575 0.00000 338 8.7759 0.00000 339 8.8356 0.00000 340 8.8468 0.00000 341 8.8505 0.00000 342 8.8725 0.00000 343 8.9140 0.00000 344 9.0081 0.00000 345 9.0186 0.00000 346 9.0247 0.00000 347 9.0290 0.00000 348 9.1541 0.00000 349 9.1652 0.00000 350 9.1919 0.00000 351 9.2186 0.00000 352 9.2318 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1007 2.00000 2 -28.1007 2.00000 3 -27.7260 2.00000 4 -27.7260 2.00000 5 -27.5847 2.00000 6 -27.5847 2.00000 7 -27.5767 2.00000 8 -27.5766 2.00000 9 -23.4674 2.00000 10 -23.4572 2.00000 11 -23.4072 2.00000 12 -23.4035 2.00000 13 -23.1554 2.00000 14 -23.1488 2.00000 15 -23.0845 2.00000 16 -23.0792 2.00000 17 -19.9847 2.00000 18 -19.9492 2.00000 19 -19.8659 2.00000 20 -19.7793 2.00000 21 -19.7461 2.00000 22 -19.7364 2.00000 23 -19.7191 2.00000 24 -19.7053 2.00000 25 -19.6834 2.00000 26 -19.6550 2.00000 27 -19.6244 2.00000 28 -19.6242 2.00000 29 -19.6120 2.00000 30 -19.5541 2.00000 31 -19.5336 2.00000 32 -19.5260 2.00000 33 -19.5176 2.00000 34 -19.5024 2.00000 35 -19.4783 2.00000 36 -19.4743 2.00000 37 -19.2900 2.00000 38 -19.2640 2.00000 39 -19.2361 2.00000 40 -19.2260 2.00000 41 -19.2255 2.00000 42 -19.2045 2.00000 43 -19.1964 2.00000 44 -19.1906 2.00000 45 -19.1875 2.00000 46 -19.1729 2.00000 47 -19.1043 2.00000 48 -19.1021 2.00000 49 -19.0996 2.00000 50 -19.0480 2.00000 51 -19.0056 2.00000 52 -18.9674 2.00000 53 -18.9643 2.00000 54 -18.9584 2.00000 55 -18.9092 2.00000 56 -18.8934 2.00000 57 -18.8917 2.00000 58 -18.8917 2.00000 59 -18.8634 2.00000 60 -18.8398 2.00000 61 -18.7976 2.00000 62 -18.7714 2.00000 63 -13.4172 2.00000 64 -13.4166 2.00000 65 -12.9251 2.00000 66 -12.9227 2.00000 67 -12.8294 2.00000 68 -12.8260 2.00000 69 -12.7043 2.00000 70 -12.6979 2.00000 71 -11.6155 2.00000 72 -11.6147 2.00000 73 -11.6013 2.00000 74 -11.5994 2.00000 75 -11.5727 2.00000 76 -11.5721 2.00000 77 -11.2612 2.00000 78 -11.2605 2.00000 79 -11.2367 2.00000 80 -11.2312 2.00000 81 -11.2200 2.00000 82 -11.2185 2.00000 83 -11.1775 2.00000 84 -11.1689 2.00000 85 -11.1331 2.00000 86 -11.1273 2.00000 87 -11.1043 2.00000 88 -11.0997 2.00000 89 -11.0782 2.00000 90 -11.0746 2.00000 91 -11.0742 2.00000 92 -11.0733 2.00000 93 -11.0590 2.00000 94 -11.0576 2.00000 95 -9.4342 2.00000 96 -9.2508 2.00000 97 -9.2392 2.00000 98 -9.1990 2.00000 99 -9.0560 2.00000 100 -8.9770 2.00000 101 -8.9316 2.00000 102 -8.7662 2.00000 103 -7.9969 2.00000 104 -7.9110 2.00000 105 -7.8927 2.00000 106 -7.7051 2.00000 107 -7.7032 2.00000 108 -7.6684 2.00000 109 -7.5506 2.00000 110 -7.5223 2.00000 111 -7.5000 2.00000 112 -7.4906 2.00000 113 -7.4711 2.00000 114 -7.4607 2.00000 115 -7.4528 2.00000 116 -7.3976 2.00000 117 -7.3782 2.00000 118 -7.3689 2.00000 119 -7.3195 2.00000 120 -7.3035 2.00000 121 -7.2357 2.00000 122 -7.2126 2.00000 123 -7.1969 2.00000 124 -7.1260 2.00000 125 -7.1006 2.00000 126 -6.9808 2.00000 127 -6.9144 2.00000 128 -6.9104 2.00000 129 -6.7802 2.00000 130 -6.7409 2.00000 131 -6.6999 2.00000 132 -6.6637 2.00000 133 -6.5950 2.00000 134 -6.5898 2.00000 135 -6.5768 2.00000 136 -6.5139 2.00000 137 -6.4011 2.00000 138 -6.3603 2.00000 139 -6.3570 2.00000 140 -6.3240 2.00000 141 -6.3086 2.00000 142 -6.1781 2.00000 143 -6.1772 2.00000 144 -6.1452 2.00000 145 -5.9789 2.00000 146 -5.9694 2.00000 147 -5.7632 2.00000 148 -5.7223 2.00000 149 -5.3176 2.00000 150 -5.2341 2.00000 151 -5.0845 2.00000 152 -5.0798 2.00000 153 -5.0102 2.00000 154 -5.0017 2.00000 155 -4.9244 2.00000 156 -4.8119 2.00000 157 -4.7689 2.00000 158 -4.6514 2.00000 159 -4.5138 2.00000 160 -4.4899 2.00000 161 -4.4700 2.00000 162 -4.4462 2.00000 163 -4.3935 2.00000 164 -4.3640 2.00000 165 -4.3328 2.00000 166 -4.3197 2.00000 167 -4.2026 2.00000 168 -4.1856 2.00000 169 -3.7862 2.00000 170 -3.7645 2.00000 171 -3.7443 2.00000 172 -3.6326 2.00000 173 -3.6262 2.00000 174 -3.5750 2.00000 175 -3.4920 2.00000 176 -3.4733 2.00000 177 -3.4236 2.00000 178 -3.4095 2.00000 179 -3.3823 2.00000 180 -3.3659 2.00000 181 -3.3562 2.00000 182 -3.2836 2.00000 183 -3.2674 2.00000 184 -3.2225 2.00000 185 -3.2063 2.00000 186 -3.1949 2.00000 187 -3.1805 2.00000 188 -3.1749 2.00000 189 -3.1391 2.00000 190 -3.1097 2.00000 191 -3.0957 2.00000 192 -3.0904 2.00000 193 -2.9890 2.00000 194 -2.9855 2.00000 195 -2.9774 2.00000 196 -2.9010 2.00000 197 -2.8959 2.00000 198 -2.8771 2.00000 199 -2.8617 2.00000 200 -2.8072 2.00000 201 -2.7628 2.00000 202 -2.6947 2.00000 203 -2.6582 2.00000 204 -2.6490 2.00000 205 -2.6389 2.00000 206 -2.6346 2.00000 207 -2.5812 2.00000 208 -2.5655 2.00000 209 -2.3985 2.00000 210 -2.3787 2.00000 211 -2.3152 2.00000 212 -2.2457 2.00000 213 -2.2414 2.00000 214 -2.2387 2.00000 215 -2.2043 2.00000 216 -2.1862 2.00000 217 -2.1458 2.00000 218 -2.0246 2.00000 219 -1.9764 2.00000 220 -1.9702 2.00000 221 -1.9020 2.00000 222 -1.8868 2.00000 223 -1.8772 2.00000 224 -1.8511 2.00000 225 -1.7451 2.00000 226 -1.7310 2.00000 227 -1.7284 2.00000 228 -1.7253 2.00000 229 -1.5641 2.00000 230 -1.5458 2.00000 231 -1.5422 2.00000 232 -1.5298 2.00000 233 -1.5217 2.00000 234 -1.5026 2.00000 235 -1.4515 2.00000 236 -1.4319 2.00000 237 -1.3142 2.00000 238 -1.2962 2.00000 239 -1.2643 2.00000 240 -1.2046 2.00000 241 -1.2028 2.00000 242 -1.1997 2.00000 243 -1.1888 2.00000 244 -1.1859 2.00000 245 -1.1678 2.00000 246 -1.1419 2.00000 247 -1.1265 2.00000 248 -1.1038 2.00000 249 -1.0616 2.00000 250 -1.0536 2.00000 251 -1.0414 2.00000 252 -1.0306 2.00000 253 -1.0041 2.00000 254 -0.9883 2.00000 255 -0.9782 2.00000 256 -0.9509 2.00000 257 -0.9505 2.00000 258 -0.9228 2.00000 259 -0.9220 2.00000 260 -0.9048 2.00000 261 -0.9020 2.00000 262 -0.8717 2.00000 263 -0.8494 2.00000 264 -0.8471 2.00000 265 -0.8300 2.00000 266 -0.8012 2.00000 267 -0.7761 2.00000 268 -0.7718 2.00000 269 -0.7576 2.00000 270 -0.7539 2.00000 271 -0.7321 2.00000 272 -0.6861 2.00000 273 -0.6552 2.00000 274 -0.6444 2.00000 275 -0.6066 2.00000 276 -0.5704 2.00000 277 -0.5673 2.00000 278 -0.5335 2.00000 279 -0.3544 2.00000 280 -0.3269 2.00000 281 5.2639 0.00000 282 5.4585 0.00000 283 6.2425 0.00000 284 6.2511 0.00000 285 6.3225 0.00000 286 6.4876 0.00000 287 6.7429 0.00000 288 6.7872 0.00000 289 6.8104 0.00000 290 6.8784 0.00000 291 6.9765 0.00000 292 7.0292 0.00000 293 7.0676 0.00000 294 7.1507 0.00000 295 7.2554 0.00000 296 7.2662 0.00000 297 7.3302 0.00000 298 7.3545 0.00000 299 7.3678 0.00000 300 7.5367 0.00000 301 7.6075 0.00000 302 7.6479 0.00000 303 7.6837 0.00000 304 7.7511 0.00000 305 7.7745 0.00000 306 7.7980 0.00000 307 7.8445 0.00000 308 7.8493 0.00000 309 7.9718 0.00000 310 7.9959 0.00000 311 7.9967 0.00000 312 8.0402 0.00000 313 8.0646 0.00000 314 8.0652 0.00000 315 8.0890 0.00000 316 8.1327 0.00000 317 8.1968 0.00000 318 8.2359 0.00000 319 8.2421 0.00000 320 8.2805 0.00000 321 8.2887 0.00000 322 8.3036 0.00000 323 8.4217 0.00000 324 8.4477 0.00000 325 8.4506 0.00000 326 8.4616 0.00000 327 8.5019 0.00000 328 8.5774 0.00000 329 8.5950 0.00000 330 8.6400 0.00000 331 8.6594 0.00000 332 8.7049 0.00000 333 8.7575 0.00000 334 8.7590 0.00000 335 8.8149 0.00000 336 8.8181 0.00000 337 8.8375 0.00000 338 8.8455 0.00000 339 8.8579 0.00000 340 8.8912 0.00000 341 8.8968 0.00000 342 8.9116 0.00000 343 8.9303 0.00000 344 8.9312 0.00000 345 9.0069 0.00000 346 9.0530 0.00000 347 9.0617 0.00000 348 9.0671 0.00000 349 9.1025 0.00000 350 9.1173 0.00000 351 9.1734 0.00000 352 9.2027 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1007 2.00000 2 -28.1007 2.00000 3 -27.7260 2.00000 4 -27.7260 2.00000 5 -27.5847 2.00000 6 -27.5847 2.00000 7 -27.5767 2.00000 8 -27.5767 2.00000 9 -23.4666 2.00000 10 -23.4581 2.00000 11 -23.4082 2.00000 12 -23.4026 2.00000 13 -23.1560 2.00000 14 -23.1483 2.00000 15 -23.0840 2.00000 16 -23.0798 2.00000 17 -19.9848 2.00000 18 -19.9493 2.00000 19 -19.8661 2.00000 20 -19.7818 2.00000 21 -19.7394 2.00000 22 -19.7297 2.00000 23 -19.7217 2.00000 24 -19.7104 2.00000 25 -19.6852 2.00000 26 -19.6605 2.00000 27 -19.6317 2.00000 28 -19.6251 2.00000 29 -19.5996 2.00000 30 -19.5551 2.00000 31 -19.5318 2.00000 32 -19.5303 2.00000 33 -19.5196 2.00000 34 -19.4990 2.00000 35 -19.4764 2.00000 36 -19.4755 2.00000 37 -19.2871 2.00000 38 -19.2650 2.00000 39 -19.2346 2.00000 40 -19.2325 2.00000 41 -19.2253 2.00000 42 -19.2053 2.00000 43 -19.1976 2.00000 44 -19.1918 2.00000 45 -19.1862 2.00000 46 -19.1724 2.00000 47 -19.1051 2.00000 48 -19.1025 2.00000 49 -19.0875 2.00000 50 -19.0563 2.00000 51 -19.0058 2.00000 52 -18.9674 2.00000 53 -18.9636 2.00000 54 -18.9591 2.00000 55 -18.9098 2.00000 56 -18.8940 2.00000 57 -18.8918 2.00000 58 -18.8904 2.00000 59 -18.8631 2.00000 60 -18.8400 2.00000 61 -18.7975 2.00000 62 -18.7718 2.00000 63 -13.4170 2.00000 64 -13.4168 2.00000 65 -12.9243 2.00000 66 -12.9235 2.00000 67 -12.8279 2.00000 68 -12.8276 2.00000 69 -12.7010 2.00000 70 -12.7009 2.00000 71 -11.6153 2.00000 72 -11.6151 2.00000 73 -11.6007 2.00000 74 -11.6000 2.00000 75 -11.5725 2.00000 76 -11.5722 2.00000 77 -11.2609 2.00000 78 -11.2608 2.00000 79 -11.2351 2.00000 80 -11.2342 2.00000 81 -11.2193 2.00000 82 -11.2185 2.00000 83 -11.1733 2.00000 84 -11.1732 2.00000 85 -11.1302 2.00000 86 -11.1301 2.00000 87 -11.1020 2.00000 88 -11.1018 2.00000 89 -11.0769 2.00000 90 -11.0767 2.00000 91 -11.0734 2.00000 92 -11.0734 2.00000 93 -11.0584 2.00000 94 -11.0583 2.00000 95 -9.4365 2.00000 96 -9.2482 2.00000 97 -9.2347 2.00000 98 -9.1907 2.00000 99 -9.0597 2.00000 100 -8.9882 2.00000 101 -8.9365 2.00000 102 -8.7590 2.00000 103 -7.9972 2.00000 104 -7.9095 2.00000 105 -7.8950 2.00000 106 -7.7141 2.00000 107 -7.7031 2.00000 108 -7.6404 2.00000 109 -7.5833 2.00000 110 -7.5448 2.00000 111 -7.5036 2.00000 112 -7.4865 2.00000 113 -7.4730 2.00000 114 -7.4457 2.00000 115 -7.4099 2.00000 116 -7.4053 2.00000 117 -7.3865 2.00000 118 -7.3494 2.00000 119 -7.3279 2.00000 120 -7.2937 2.00000 121 -7.2438 2.00000 122 -7.2149 2.00000 123 -7.1943 2.00000 124 -7.1413 2.00000 125 -7.1098 2.00000 126 -6.9725 2.00000 127 -6.9099 2.00000 128 -6.9026 2.00000 129 -6.7752 2.00000 130 -6.7593 2.00000 131 -6.7169 2.00000 132 -6.6757 2.00000 133 -6.5796 2.00000 134 -6.5790 2.00000 135 -6.5749 2.00000 136 -6.5336 2.00000 137 -6.3858 2.00000 138 -6.3665 2.00000 139 -6.3295 2.00000 140 -6.3261 2.00000 141 -6.3183 2.00000 142 -6.1789 2.00000 143 -6.1682 2.00000 144 -6.1611 2.00000 145 -5.9814 2.00000 146 -5.9651 2.00000 147 -5.7519 2.00000 148 -5.7341 2.00000 149 -5.2880 2.00000 150 -5.2487 2.00000 151 -5.1027 2.00000 152 -5.0788 2.00000 153 -5.0168 2.00000 154 -5.0078 2.00000 155 -4.8718 2.00000 156 -4.8673 2.00000 157 -4.7166 2.00000 158 -4.6977 2.00000 159 -4.5110 2.00000 160 -4.4917 2.00000 161 -4.4473 2.00000 162 -4.4321 2.00000 163 -4.3952 2.00000 164 -4.3829 2.00000 165 -4.3428 2.00000 166 -4.3256 2.00000 167 -4.2100 2.00000 168 -4.1832 2.00000 169 -3.7928 2.00000 170 -3.7650 2.00000 171 -3.7284 2.00000 172 -3.6350 2.00000 173 -3.6117 2.00000 174 -3.5855 2.00000 175 -3.4998 2.00000 176 -3.4648 2.00000 177 -3.4200 2.00000 178 -3.4166 2.00000 179 -3.3788 2.00000 180 -3.3779 2.00000 181 -3.3559 2.00000 182 -3.2819 2.00000 183 -3.2664 2.00000 184 -3.2353 2.00000 185 -3.2141 2.00000 186 -3.1813 2.00000 187 -3.1767 2.00000 188 -3.1618 2.00000 189 -3.1377 2.00000 190 -3.1096 2.00000 191 -3.1029 2.00000 192 -3.0748 2.00000 193 -3.0033 2.00000 194 -2.9634 2.00000 195 -2.9627 2.00000 196 -2.9100 2.00000 197 -2.8813 2.00000 198 -2.8599 2.00000 199 -2.8347 2.00000 200 -2.8131 2.00000 201 -2.7762 2.00000 202 -2.7617 2.00000 203 -2.6604 2.00000 204 -2.6572 2.00000 205 -2.6325 2.00000 206 -2.6120 2.00000 207 -2.5857 2.00000 208 -2.5746 2.00000 209 -2.3915 2.00000 210 -2.3678 2.00000 211 -2.3111 2.00000 212 -2.2610 2.00000 213 -2.2464 2.00000 214 -2.2271 2.00000 215 -2.1923 2.00000 216 -2.1812 2.00000 217 -2.1546 2.00000 218 -2.0368 2.00000 219 -1.9812 2.00000 220 -1.9676 2.00000 221 -1.9061 2.00000 222 -1.9052 2.00000 223 -1.8647 2.00000 224 -1.8458 2.00000 225 -1.7526 2.00000 226 -1.7401 2.00000 227 -1.7359 2.00000 228 -1.7293 2.00000 229 -1.5534 2.00000 230 -1.5520 2.00000 231 -1.5438 2.00000 232 -1.5289 2.00000 233 -1.5101 2.00000 234 -1.4997 2.00000 235 -1.4422 2.00000 236 -1.4140 2.00000 237 -1.3147 2.00000 238 -1.3093 2.00000 239 -1.2429 2.00000 240 -1.2255 2.00000 241 -1.2214 2.00000 242 -1.1987 2.00000 243 -1.1852 2.00000 244 -1.1836 2.00000 245 -1.1690 2.00000 246 -1.1513 2.00000 247 -1.1365 2.00000 248 -1.0977 2.00000 249 -1.0577 2.00000 250 -1.0434 2.00000 251 -1.0397 2.00000 252 -1.0248 2.00000 253 -1.0128 2.00000 254 -1.0126 2.00000 255 -0.9839 2.00000 256 -0.9689 2.00000 257 -0.9647 2.00000 258 -0.9012 2.00000 259 -0.8941 2.00000 260 -0.8835 2.00000 261 -0.8766 2.00000 262 -0.8596 2.00000 263 -0.8453 2.00000 264 -0.8409 2.00000 265 -0.8119 2.00000 266 -0.8082 2.00000 267 -0.7929 2.00000 268 -0.7835 2.00000 269 -0.7681 2.00000 270 -0.7622 2.00000 271 -0.7264 2.00000 272 -0.6922 2.00000 273 -0.6764 2.00000 274 -0.6450 2.00000 275 -0.6244 2.00000 276 -0.5609 2.00000 277 -0.5596 2.00000 278 -0.5149 2.00000 279 -0.3519 2.00000 280 -0.3450 2.00000 281 5.4391 0.00000 282 5.7221 0.00000 283 5.8026 0.00000 284 5.8696 0.00000 285 6.4193 0.00000 286 6.4715 0.00000 287 6.6552 0.00000 288 6.7838 0.00000 289 6.8561 0.00000 290 6.9297 0.00000 291 7.0433 0.00000 292 7.0764 0.00000 293 7.1748 0.00000 294 7.2193 0.00000 295 7.2470 0.00000 296 7.3013 0.00000 297 7.3715 0.00000 298 7.4362 0.00000 299 7.4886 0.00000 300 7.5473 0.00000 301 7.5878 0.00000 302 7.6230 0.00000 303 7.6455 0.00000 304 7.7617 0.00000 305 7.8001 0.00000 306 7.8238 0.00000 307 7.8633 0.00000 308 7.8882 0.00000 309 7.9197 0.00000 310 7.9446 0.00000 311 7.9658 0.00000 312 8.0240 0.00000 313 8.0439 0.00000 314 8.0668 0.00000 315 8.1329 0.00000 316 8.1543 0.00000 317 8.1641 0.00000 318 8.1781 0.00000 319 8.1991 0.00000 320 8.2518 0.00000 321 8.3555 0.00000 322 8.3667 0.00000 323 8.4034 0.00000 324 8.4263 0.00000 325 8.4384 0.00000 326 8.4648 0.00000 327 8.4946 0.00000 328 8.5223 0.00000 329 8.5458 0.00000 330 8.5687 0.00000 331 8.6401 0.00000 332 8.6480 0.00000 333 8.6740 0.00000 334 8.7229 0.00000 335 8.7522 0.00000 336 8.7788 0.00000 337 8.7892 0.00000 338 8.8091 0.00000 339 8.8393 0.00000 340 8.8883 0.00000 341 8.8916 0.00000 342 8.9605 0.00000 343 9.0111 0.00000 344 9.0151 0.00000 345 9.0489 0.00000 346 9.0885 0.00000 347 9.1250 0.00000 348 9.1333 0.00000 349 9.1341 0.00000 350 9.1824 0.00000 351 9.2227 0.00000 352 9.2485 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1007 2.00000 2 -28.1007 2.00000 3 -27.7260 2.00000 4 -27.7260 2.00000 5 -27.5847 2.00000 6 -27.5847 2.00000 7 -27.5767 2.00000 8 -27.5766 2.00000 9 -23.4657 2.00000 10 -23.4590 2.00000 11 -23.4091 2.00000 12 -23.4017 2.00000 13 -23.1566 2.00000 14 -23.1477 2.00000 15 -23.0834 2.00000 16 -23.0804 2.00000 17 -19.9851 2.00000 18 -19.9493 2.00000 19 -19.8655 2.00000 20 -19.7787 2.00000 21 -19.7357 2.00000 22 -19.7277 2.00000 23 -19.7257 2.00000 24 -19.7197 2.00000 25 -19.6867 2.00000 26 -19.6491 2.00000 27 -19.6354 2.00000 28 -19.6262 2.00000 29 -19.6010 2.00000 30 -19.5552 2.00000 31 -19.5346 2.00000 32 -19.5286 2.00000 33 -19.5217 2.00000 34 -19.4960 2.00000 35 -19.4765 2.00000 36 -19.4747 2.00000 37 -19.2839 2.00000 38 -19.2653 2.00000 39 -19.2329 2.00000 40 -19.2326 2.00000 41 -19.2315 2.00000 42 -19.2112 2.00000 43 -19.1963 2.00000 44 -19.1899 2.00000 45 -19.1850 2.00000 46 -19.1729 2.00000 47 -19.1089 2.00000 48 -19.0882 2.00000 49 -19.0877 2.00000 50 -19.0613 2.00000 51 -19.0073 2.00000 52 -18.9675 2.00000 53 -18.9636 2.00000 54 -18.9598 2.00000 55 -18.9105 2.00000 56 -18.8945 2.00000 57 -18.8909 2.00000 58 -18.8900 2.00000 59 -18.8625 2.00000 60 -18.8403 2.00000 61 -18.7974 2.00000 62 -18.7720 2.00000 63 -13.4174 2.00000 64 -13.4164 2.00000 65 -12.9243 2.00000 66 -12.9235 2.00000 67 -12.8289 2.00000 68 -12.8263 2.00000 69 -12.7042 2.00000 70 -12.6977 2.00000 71 -11.6153 2.00000 72 -11.6152 2.00000 73 -11.6019 2.00000 74 -11.5988 2.00000 75 -11.5725 2.00000 76 -11.5722 2.00000 77 -11.2613 2.00000 78 -11.2604 2.00000 79 -11.2360 2.00000 80 -11.2323 2.00000 81 -11.2195 2.00000 82 -11.2193 2.00000 83 -11.1782 2.00000 84 -11.1681 2.00000 85 -11.1325 2.00000 86 -11.1286 2.00000 87 -11.1047 2.00000 88 -11.0993 2.00000 89 -11.0784 2.00000 90 -11.0743 2.00000 91 -11.0739 2.00000 92 -11.0738 2.00000 93 -11.0589 2.00000 94 -11.0577 2.00000 95 -9.4383 2.00000 96 -9.2450 2.00000 97 -9.2327 2.00000 98 -9.1790 2.00000 99 -9.0670 2.00000 100 -8.9945 2.00000 101 -8.9442 2.00000 102 -8.7523 2.00000 103 -7.9978 2.00000 104 -7.9085 2.00000 105 -7.8974 2.00000 106 -7.7233 2.00000 107 -7.6894 2.00000 108 -7.6323 2.00000 109 -7.6139 2.00000 110 -7.5363 2.00000 111 -7.5081 2.00000 112 -7.4571 2.00000 113 -7.4542 2.00000 114 -7.4498 2.00000 115 -7.4446 2.00000 116 -7.4141 2.00000 117 -7.3496 2.00000 118 -7.3419 2.00000 119 -7.3339 2.00000 120 -7.2921 2.00000 121 -7.2631 2.00000 122 -7.2093 2.00000 123 -7.2082 2.00000 124 -7.1572 2.00000 125 -7.0966 2.00000 126 -6.9668 2.00000 127 -6.8958 2.00000 128 -6.8794 2.00000 129 -6.7936 2.00000 130 -6.7880 2.00000 131 -6.7138 2.00000 132 -6.6580 2.00000 133 -6.6219 2.00000 134 -6.6154 2.00000 135 -6.5464 2.00000 136 -6.5068 2.00000 137 -6.3664 2.00000 138 -6.3639 2.00000 139 -6.3394 2.00000 140 -6.3219 2.00000 141 -6.3181 2.00000 142 -6.1887 2.00000 143 -6.1778 2.00000 144 -6.1458 2.00000 145 -5.9954 2.00000 146 -5.9480 2.00000 147 -5.7468 2.00000 148 -5.7437 2.00000 149 -5.2967 2.00000 150 -5.1949 2.00000 151 -5.1426 2.00000 152 -5.0718 2.00000 153 -5.0288 2.00000 154 -5.0006 2.00000 155 -4.8995 2.00000 156 -4.8540 2.00000 157 -4.7555 2.00000 158 -4.6439 2.00000 159 -4.5264 2.00000 160 -4.4811 2.00000 161 -4.4537 2.00000 162 -4.4259 2.00000 163 -4.4131 2.00000 164 -4.3702 2.00000 165 -4.3403 2.00000 166 -4.3336 2.00000 167 -4.2104 2.00000 168 -4.1890 2.00000 169 -3.7883 2.00000 170 -3.7636 2.00000 171 -3.7454 2.00000 172 -3.6531 2.00000 173 -3.5782 2.00000 174 -3.5750 2.00000 175 -3.4905 2.00000 176 -3.4409 2.00000 177 -3.4262 2.00000 178 -3.4088 2.00000 179 -3.3965 2.00000 180 -3.3930 2.00000 181 -3.3383 2.00000 182 -3.2972 2.00000 183 -3.2869 2.00000 184 -3.2276 2.00000 185 -3.1898 2.00000 186 -3.1777 2.00000 187 -3.1692 2.00000 188 -3.1632 2.00000 189 -3.1234 2.00000 190 -3.1156 2.00000 191 -3.1129 2.00000 192 -3.0740 2.00000 193 -2.9972 2.00000 194 -2.9870 2.00000 195 -2.9716 2.00000 196 -2.9301 2.00000 197 -2.8818 2.00000 198 -2.8454 2.00000 199 -2.8343 2.00000 200 -2.7994 2.00000 201 -2.7679 2.00000 202 -2.7580 2.00000 203 -2.6674 2.00000 204 -2.6619 2.00000 205 -2.6327 2.00000 206 -2.5999 2.00000 207 -2.5839 2.00000 208 -2.5691 2.00000 209 -2.4258 2.00000 210 -2.3447 2.00000 211 -2.3038 2.00000 212 -2.2803 2.00000 213 -2.2339 2.00000 214 -2.2229 2.00000 215 -2.2029 2.00000 216 -2.1728 2.00000 217 -2.1587 2.00000 218 -2.0231 2.00000 219 -1.9813 2.00000 220 -1.9750 2.00000 221 -1.9217 2.00000 222 -1.8878 2.00000 223 -1.8844 2.00000 224 -1.8487 2.00000 225 -1.7716 2.00000 226 -1.7392 2.00000 227 -1.7323 2.00000 228 -1.7307 2.00000 229 -1.5566 2.00000 230 -1.5504 2.00000 231 -1.5359 2.00000 232 -1.5183 2.00000 233 -1.5105 2.00000 234 -1.5014 2.00000 235 -1.4386 2.00000 236 -1.3979 2.00000 237 -1.3123 2.00000 238 -1.2980 2.00000 239 -1.2567 2.00000 240 -1.2536 2.00000 241 -1.2309 2.00000 242 -1.2039 2.00000 243 -1.2039 2.00000 244 -1.1996 2.00000 245 -1.1696 2.00000 246 -1.1591 2.00000 247 -1.1045 2.00000 248 -1.0996 2.00000 249 -1.0688 2.00000 250 -1.0542 2.00000 251 -1.0246 2.00000 252 -1.0235 2.00000 253 -1.0100 2.00000 254 -1.0083 2.00000 255 -0.9522 2.00000 256 -0.9259 2.00000 257 -0.9216 2.00000 258 -0.9172 2.00000 259 -0.9166 2.00000 260 -0.9046 2.00000 261 -0.8792 2.00000 262 -0.8654 2.00000 263 -0.8640 2.00000 264 -0.8345 2.00000 265 -0.8264 2.00000 266 -0.8110 2.00000 267 -0.7762 2.00000 268 -0.7729 2.00000 269 -0.7714 2.00000 270 -0.7622 2.00000 271 -0.7252 2.00000 272 -0.6885 2.00000 273 -0.6587 2.00000 274 -0.6542 2.00000 275 -0.6520 2.00000 276 -0.5800 2.00000 277 -0.5482 2.00000 278 -0.5094 2.00000 279 -0.3517 2.00000 280 -0.3388 2.00000 281 5.5431 0.00000 282 5.7117 0.00000 283 5.9728 0.00000 284 6.0215 0.00000 285 6.0554 0.00000 286 6.1915 0.00000 287 6.4730 0.00000 288 6.6520 0.00000 289 6.9854 0.00000 290 6.9900 0.00000 291 7.1308 0.00000 292 7.1420 0.00000 293 7.1644 0.00000 294 7.3372 0.00000 295 7.3960 0.00000 296 7.3963 0.00000 297 7.3991 0.00000 298 7.4507 0.00000 299 7.4556 0.00000 300 7.5338 0.00000 301 7.5721 0.00000 302 7.7129 0.00000 303 7.7622 0.00000 304 7.7685 0.00000 305 7.7847 0.00000 306 7.8000 0.00000 307 7.8209 0.00000 308 7.8322 0.00000 309 7.9356 0.00000 310 7.9699 0.00000 311 7.9972 0.00000 312 8.0183 0.00000 313 8.0587 0.00000 314 8.0625 0.00000 315 8.0870 0.00000 316 8.1002 0.00000 317 8.1964 0.00000 318 8.2133 0.00000 319 8.2172 0.00000 320 8.2298 0.00000 321 8.2947 0.00000 322 8.3212 0.00000 323 8.3388 0.00000 324 8.3594 0.00000 325 8.4601 0.00000 326 8.4960 0.00000 327 8.5122 0.00000 328 8.5274 0.00000 329 8.5330 0.00000 330 8.5510 0.00000 331 8.5608 0.00000 332 8.6303 0.00000 333 8.6463 0.00000 334 8.7233 0.00000 335 8.7382 0.00000 336 8.7969 0.00000 337 8.8061 0.00000 338 8.8157 0.00000 339 8.8793 0.00000 340 8.8823 0.00000 341 8.8896 0.00000 342 8.9115 0.00000 343 8.9468 0.00000 344 9.0344 0.00000 345 9.0516 0.00000 346 9.0706 0.00000 347 9.1298 0.00000 348 9.1451 0.00000 349 9.1837 0.00000 350 9.2190 0.00000 351 9.2267 0.00000 352 9.2717 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.125 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.125 -2.143 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.755 0.000 -0.000 -16.509 0.000 -0.000 -0.000 -0.001 0.000 -16.759 0.001 0.000 -16.512 0.001 -0.002 -0.002 -0.000 0.001 -16.758 -0.000 0.001 -16.511 -0.000 -0.000 -16.509 0.000 -0.000 -16.258 0.000 -0.000 -0.000 -0.001 0.000 -16.512 0.001 0.000 -16.261 0.001 -0.002 -0.002 -0.000 0.001 -16.511 -0.000 0.001 -16.261 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.010 -0.034 0.000 0.010 0.034 0.000 0.000 0.001 -0.001 0.001 -0.006 0.215 0.000 0.067 0.025 0.000 -0.060 -0.007 0.000 0.000 -0.001 -0.001 -0.001 0.000 0.000 3.415 0.000 0.000 -1.378 0.000 0.000 0.035 0.002 0.000 0.000 0.000 -0.010 0.067 0.000 3.142 0.001 0.000 -1.149 0.009 0.000 0.000 0.031 -0.009 -0.002 -0.034 0.025 0.000 0.001 3.254 0.000 0.009 -1.247 0.000 0.000 -0.017 -0.009 -0.008 0.000 0.000 -1.378 0.000 0.000 1.353 0.000 0.000 -0.027 -0.002 0.000 0.000 0.000 0.010 -0.060 0.000 -1.149 0.009 0.000 1.164 -0.020 0.000 0.000 -0.026 0.011 0.002 0.034 -0.007 0.000 0.009 -1.247 0.000 -0.020 1.251 0.000 0.000 0.012 0.008 0.010 0.000 0.000 0.035 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.031 -0.017 0.000 -0.026 0.012 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.009 -0.009 0.000 0.011 0.008 0.000 0.000 0.001 0.002 0.000 0.001 -0.001 0.000 -0.002 -0.008 0.000 0.002 0.010 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2992753 Edisp (eV): -12.69156 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1158.75608 1158.75608 1158.75608 Ewald -5464.77665 -8284.16403 -7285.96762 -0.00000 0.00000 400.12626 Hartree 5792.18408 3936.19521 4310.80223 -0.00004 0.00002 301.21492 E(xc) -2509.66599 -2514.41982 -2510.66655 0.00015 0.00002 1.15157 Local -8619.66072 -4152.35439 -5310.81205 0.00182 -0.00002 -691.38328 n-local -688.08798 -696.87432 -688.06930 -0.01370 0.00027 -2.34353 augment 157.53475 170.60211 155.90303 -0.00168 -0.00009 0.43627 Kinetic 10186.66565 10397.47711 10182.74882 0.06303 0.00255 -9.61236 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.58762 -14.87455 -13.97728 -0.00000 0.00000 0.30312 ------------------------------------------------------------------------------------- Total -0.63840 0.34341 -1.28264 0.00000 0.00000 -0.10702 in kB -0.68639 0.36922 -1.37906 0.00000 0.00000 -0.11506 external pressure = -0.57 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1490.16 direct lattice vectors reciprocal lattice vectors 19.737121403 0.000000000 -0.210151598 0.050717825 -0.062802100 0.004872029 9.868560701 7.961517231 -0.105075799 0.000000000 0.125604200 0.000000000 -0.911899937 0.000000000 9.492878013 0.001122782 0.000000000 0.105449987 length of vectors 19.738240169 12.680113874 9.536576664 0.080871121 0.125604200 0.105455964 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.118E+03 -.326E-05 0.507E+02 0.117E+03 0.297E-11 -.510E+02 0.773E+00 0.000E+00 0.305E+00 -.113E-01 -.102E-05 0.479E-02 0.118E+03 0.326E-05 -.507E+02 -.117E+03 -.351E-11 0.510E+02 -.773E+00 0.000E+00 -.305E+00 0.113E-01 0.102E-05 -.479E-02 -.147E+03 -.861E-06 0.788E+02 0.147E+03 0.733E-11 -.784E+02 0.546E+00 0.000E+00 -.374E+00 0.438E-02 0.129E-05 -.115E-02 0.147E+03 0.861E-06 -.788E+02 -.147E+03 -.650E-11 0.784E+02 -.546E+00 0.000E+00 0.374E+00 -.438E-02 -.129E-05 0.115E-02 -.258E+02 -.731E+02 -.632E+02 0.253E+02 0.727E+02 0.637E+02 0.400E+00 0.415E+00 -.422E+00 -.278E-02 0.449E-03 -.422E-02 0.258E+02 -.731E+02 0.632E+02 -.253E+02 0.727E+02 -.637E+02 -.400E+00 0.415E+00 0.422E+00 0.278E-02 0.451E-03 0.422E-02 0.258E+02 0.731E+02 0.632E+02 -.253E+02 -.727E+02 -.637E+02 -.400E+00 -.415E+00 0.422E+00 0.278E-02 -.449E-03 0.422E-02 -.258E+02 0.731E+02 -.632E+02 0.253E+02 -.727E+02 0.637E+02 0.400E+00 -.415E+00 -.422E+00 -.278E-02 -.451E-03 -.422E-02 -.882E-12 0.355E-14 -.224E-11 0.783E-12 0.768E-12 -.764E-12 -.149E-25 0.000E+00 0.000E+00 -.223E-12 -.730E-12 -.448E-12 0.687E-13 0.329E-13 -.100E-13 -.107E-12 0.104E-11 0.498E-12 0.318E-26 0.000E+00 0.000E+00 0.518E-12 -.667E-14 0.732E-12 -.398E-13 -.470E-13 -.198E-13 -.120E-11 0.677E-12 0.948E-12 0.808E-27 0.000E+00 0.000E+00 -.685E-12 -.259E-13 -.305E-12 -.411E-12 -.491E-12 0.181E-11 -.234E-12 0.850E-13 0.468E-12 -.194E-25 0.000E+00 -.129E-25 0.651E-13 0.571E-12 -.103E-11 0.242E+01 -.237E+01 0.134E+01 -.240E+01 0.256E+01 -.164E+01 0.376E-02 -.184E+00 0.294E+00 0.431E-03 0.276E-02 0.139E-02 -.242E+01 -.237E+01 -.134E+01 0.240E+01 0.256E+01 0.164E+01 -.376E-02 -.184E+00 -.294E+00 -.431E-03 0.276E-02 -.139E-02 -.242E+01 0.237E+01 -.134E+01 0.240E+01 -.256E+01 0.164E+01 -.376E-02 0.184E+00 -.294E+00 -.431E-03 -.276E-02 -.139E-02 0.242E+01 0.237E+01 0.134E+01 -.240E+01 -.256E+01 -.164E+01 0.376E-02 0.184E+00 0.294E+00 0.431E-03 -.276E-02 0.139E-02 -.492E+02 -.315E+01 -.984E+01 0.480E+02 0.101E+01 0.995E+01 0.119E+01 0.215E+01 -.270E+00 -.843E-02 0.355E-02 -.204E-02 0.492E+02 -.315E+01 0.984E+01 -.480E+02 0.101E+01 -.995E+01 -.119E+01 0.215E+01 0.270E+00 0.843E-02 0.355E-02 0.204E-02 0.492E+02 0.315E+01 0.984E+01 -.480E+02 -.101E+01 -.995E+01 -.119E+01 -.215E+01 0.270E+00 0.843E-02 -.355E-02 0.204E-02 -.492E+02 0.315E+01 -.984E+01 0.480E+02 -.101E+01 0.995E+01 0.119E+01 -.215E+01 -.270E+00 -.843E-02 -.355E-02 -.204E-02 0.585E+02 -.132E+02 0.352E+01 -.609E+02 0.145E+02 -.361E+01 0.242E+01 -.134E+01 0.167E+00 0.983E-03 0.698E-02 -.347E-02 -.585E+02 -.132E+02 -.352E+01 0.609E+02 0.145E+02 0.361E+01 -.242E+01 -.134E+01 -.167E+00 -.982E-03 0.698E-02 0.347E-02 -.585E+02 0.132E+02 -.352E+01 0.609E+02 -.145E+02 0.361E+01 -.242E+01 0.134E+01 -.167E+00 -.983E-03 -.698E-02 0.347E-02 0.585E+02 0.132E+02 0.352E+01 -.609E+02 -.145E+02 -.361E+01 0.242E+01 0.134E+01 0.167E+00 0.982E-03 -.698E-02 -.347E-02 -.159E+02 0.263E-05 -.548E+02 0.155E+02 -.628E-11 0.550E+02 0.401E+00 0.542E-19 -.919E-01 0.531E-02 0.667E-06 -.427E-02 0.159E+02 -.263E-05 0.548E+02 -.155E+02 0.258E-11 -.550E+02 -.401E+00 -.542E-19 0.919E-01 -.531E-02 -.667E-06 0.427E-02 0.232E+02 0.160E-05 0.517E+02 -.237E+02 -.137E-10 -.522E+02 0.504E+00 0.000E+00 0.566E+00 0.406E-02 0.740E-06 0.328E-02 -.232E+02 -.160E-05 -.517E+02 0.237E+02 0.146E-10 0.522E+02 -.504E+00 0.000E+00 -.566E+00 -.406E-02 -.740E-06 -.328E-02 0.250E+02 -.814E+02 0.328E+02 -.253E+02 0.816E+02 -.333E+02 0.393E+00 -.928E-01 0.397E+00 -.494E-02 -.317E-03 0.253E-02 -.250E+02 -.814E+02 -.328E+02 0.253E+02 0.816E+02 0.333E+02 -.393E+00 -.928E-01 -.397E+00 0.494E-02 -.316E-03 -.253E-02 -.250E+02 0.814E+02 -.328E+02 0.253E+02 -.816E+02 0.333E+02 -.393E+00 0.928E-01 -.397E+00 0.494E-02 0.317E-03 -.253E-02 0.250E+02 0.814E+02 0.328E+02 -.253E+02 -.816E+02 -.333E+02 0.393E+00 0.928E-01 0.397E+00 -.494E-02 0.316E-03 0.253E-02 0.169E+02 -.229E+03 0.104E+03 -.266E+02 0.265E+03 -.124E+03 0.984E+01 -.353E+02 0.201E+02 -.124E-02 0.110E-01 -.421E-02 -.169E+02 -.229E+03 -.104E+03 0.266E+02 0.265E+03 0.124E+03 -.984E+01 -.353E+02 -.201E+02 0.124E-02 0.110E-01 0.421E-02 -.169E+02 0.229E+03 -.104E+03 0.266E+02 -.265E+03 0.124E+03 -.984E+01 0.353E+02 -.201E+02 0.124E-02 -.110E-01 0.421E-02 0.169E+02 0.229E+03 0.104E+03 -.266E+02 -.265E+03 -.124E+03 0.984E+01 0.353E+02 0.201E+02 -.124E-02 -.110E-01 -.421E-02 0.113E+02 0.218E+03 0.108E+03 -.191E+02 -.255E+03 -.131E+03 0.778E+01 0.369E+02 0.224E+02 -.118E-02 0.296E-02 -.797E-02 -.113E+02 0.218E+03 -.108E+03 0.191E+02 -.255E+03 0.131E+03 -.778E+01 0.369E+02 -.224E+02 0.119E-02 0.296E-02 0.797E-02 -.113E+02 -.218E+03 -.108E+03 0.191E+02 0.255E+03 0.131E+03 -.778E+01 -.369E+02 -.224E+02 0.118E-02 -.296E-02 0.797E-02 0.113E+02 -.218E+03 0.108E+03 -.191E+02 0.255E+03 -.131E+03 0.778E+01 -.369E+02 0.224E+02 -.119E-02 -.296E-02 -.797E-02 0.416E+02 0.108E+02 -.233E+03 -.562E+02 -.123E+02 0.274E+03 0.147E+02 0.149E+01 -.411E+02 -.819E-02 0.660E-02 -.174E-03 -.416E+02 0.108E+02 0.233E+03 0.562E+02 -.123E+02 -.274E+03 -.147E+02 0.149E+01 0.411E+02 0.819E-02 0.660E-02 0.174E-03 -.416E+02 -.108E+02 0.233E+03 0.562E+02 0.123E+02 -.274E+03 -.147E+02 -.149E+01 0.411E+02 0.819E-02 -.660E-02 0.174E-03 0.416E+02 -.108E+02 -.233E+03 -.562E+02 0.123E+02 0.274E+03 0.147E+02 -.149E+01 -.411E+02 -.819E-02 -.660E-02 -.174E-03 -.856E+01 -.200E+03 0.102E+03 0.274E-01 0.234E+03 -.119E+03 0.868E+01 -.342E+02 0.172E+02 -.758E-02 0.714E-02 -.342E-02 0.856E+01 -.200E+03 -.102E+03 -.274E-01 0.234E+03 0.119E+03 -.868E+01 -.342E+02 -.172E+02 0.758E-02 0.714E-02 0.342E-02 0.856E+01 0.200E+03 -.102E+03 -.274E-01 -.234E+03 0.119E+03 -.868E+01 0.342E+02 -.172E+02 0.758E-02 -.714E-02 0.342E-02 -.856E+01 0.200E+03 0.102E+03 0.274E-01 -.234E+03 -.119E+03 0.868E+01 0.342E+02 0.172E+02 -.758E-02 -.714E-02 -.342E-02 0.608E+00 0.183E+03 0.112E+03 -.109E+02 -.214E+03 -.129E+03 0.104E+02 0.317E+02 0.171E+02 -.978E-03 0.134E-01 -.122E-01 -.608E+00 0.183E+03 -.112E+03 0.109E+02 -.214E+03 0.129E+03 -.104E+02 0.317E+02 -.171E+02 0.979E-03 0.134E-01 0.122E-01 -.608E+00 -.183E+03 -.112E+03 0.109E+02 0.214E+03 0.129E+03 -.104E+02 -.317E+02 -.171E+02 0.978E-03 -.134E-01 0.122E-01 0.608E+00 -.183E+03 0.112E+03 -.109E+02 0.214E+03 -.129E+03 0.104E+02 -.317E+02 0.171E+02 -.979E-03 -.134E-01 -.122E-01 0.217E+02 -.257E+02 -.215E+03 -.348E+02 0.274E+02 0.254E+03 0.131E+02 -.166E+01 -.388E+02 -.373E-03 0.125E-01 -.390E-02 -.217E+02 -.257E+02 0.215E+03 0.348E+02 0.274E+02 -.254E+03 -.131E+02 -.166E+01 0.388E+02 0.374E-03 0.125E-01 0.390E-02 -.217E+02 0.257E+02 0.215E+03 0.348E+02 -.274E+02 -.254E+03 -.131E+02 0.166E+01 0.388E+02 0.373E-03 -.125E-01 0.390E-02 0.217E+02 0.257E+02 -.215E+03 -.348E+02 -.274E+02 0.254E+03 0.131E+02 0.166E+01 -.388E+02 -.374E-03 -.125E-01 -.390E-02 -.238E+03 -.517E+02 -.180E+02 0.278E+03 0.583E+02 0.229E+02 -.403E+02 -.650E+01 -.495E+01 0.163E-02 -.100E-02 0.432E-02 0.238E+03 -.517E+02 0.180E+02 -.278E+03 0.583E+02 -.229E+02 0.403E+02 -.650E+01 0.495E+01 -.163E-02 -.100E-02 -.432E-02 0.238E+03 0.517E+02 0.180E+02 -.278E+03 -.583E+02 -.229E+02 0.403E+02 0.650E+01 0.495E+01 -.163E-02 0.100E-02 -.432E-02 -.238E+03 0.517E+02 -.180E+02 0.278E+03 -.583E+02 0.229E+02 -.403E+02 0.650E+01 -.495E+01 0.163E-02 0.100E-02 0.432E-02 -.277E+03 0.170E+02 0.264E+01 0.324E+03 -.195E+02 -.137E+01 -.471E+02 0.261E+01 -.134E+01 -.190E-03 0.410E-02 -.153E-02 0.277E+03 0.170E+02 -.264E+01 -.324E+03 -.195E+02 0.137E+01 0.471E+02 0.261E+01 0.134E+01 0.190E-03 0.410E-02 0.153E-02 0.277E+03 -.170E+02 -.264E+01 -.324E+03 0.195E+02 0.137E+01 0.471E+02 -.261E+01 0.134E+01 0.190E-03 -.410E-02 0.153E-02 -.277E+03 -.170E+02 0.264E+01 0.324E+03 0.195E+02 -.137E+01 -.471E+02 -.261E+01 -.134E+01 -.190E-03 -.410E-02 -.153E-02 -.452E+01 0.218E-05 -.113E+03 -.165E+02 -.563E-11 0.845E+02 0.214E+02 0.000E+00 0.286E+02 -.101E-01 0.333E-06 -.254E-01 0.452E+01 -.218E-05 0.113E+03 0.165E+02 0.943E-11 -.845E+02 -.214E+02 0.000E+00 -.286E+02 0.101E-01 -.333E-06 0.254E-01 -.690E+01 0.934E-05 -.109E+03 0.553E+01 -.405E-11 0.756E+02 0.143E+01 0.000E+00 0.336E+02 -.796E-02 0.121E-06 -.750E-03 0.690E+01 -.934E-05 0.109E+03 -.553E+01 0.726E-11 -.756E+02 -.143E+01 0.000E+00 -.336E+02 0.796E-02 -.121E-06 0.750E-03 0.276E+02 0.509E+02 -.703E+01 -.330E+02 -.185E+02 -.190E+01 0.549E+01 -.323E+02 0.900E+01 -.904E-03 -.452E-02 -.104E-01 -.276E+02 0.509E+02 0.703E+01 0.330E+02 -.185E+02 0.190E+01 -.549E+01 -.323E+02 -.900E+01 0.904E-03 -.452E-02 0.104E-01 -.276E+02 -.509E+02 0.703E+01 0.330E+02 0.185E+02 0.190E+01 -.549E+01 0.323E+02 -.900E+01 0.904E-03 0.452E-02 0.104E-01 0.276E+02 -.509E+02 -.703E+01 -.330E+02 0.185E+02 -.190E+01 0.549E+01 0.323E+02 0.900E+01 -.904E-03 0.452E-02 -.104E-01 0.236E+02 -.115E+03 0.147E+03 -.616E+02 0.111E+03 -.160E+03 0.379E+02 0.344E+01 0.127E+02 0.383E-02 0.106E-01 0.228E-02 -.236E+02 -.115E+03 -.147E+03 0.616E+02 0.111E+03 0.160E+03 -.379E+02 0.344E+01 -.127E+02 -.383E-02 0.106E-01 -.228E-02 -.236E+02 0.115E+03 -.147E+03 0.616E+02 -.111E+03 0.160E+03 -.379E+02 -.344E+01 -.127E+02 -.383E-02 -.106E-01 -.228E-02 0.236E+02 0.115E+03 0.147E+03 -.616E+02 -.111E+03 -.160E+03 0.379E+02 -.344E+01 0.127E+02 0.383E-02 -.106E-01 0.228E-02 0.609E+01 0.786E+02 0.109E+03 -.391E+02 -.595E+02 -.119E+03 0.331E+02 -.190E+02 0.998E+01 -.116E-02 0.122E-01 0.697E-02 -.609E+01 0.786E+02 -.109E+03 0.391E+02 -.595E+02 0.119E+03 -.331E+02 -.190E+02 -.998E+01 0.116E-02 0.122E-01 -.697E-02 -.609E+01 -.786E+02 -.109E+03 0.391E+02 0.595E+02 0.119E+03 -.331E+02 0.190E+02 -.998E+01 0.116E-02 -.122E-01 -.697E-02 0.609E+01 -.786E+02 0.109E+03 -.391E+02 0.595E+02 -.119E+03 0.331E+02 0.190E+02 0.998E+01 -.116E-02 -.122E-01 0.697E-02 -.237E+02 0.260E+02 -.265E+02 0.457E+02 -.384E+01 0.389E+02 -.218E+02 -.223E+02 -.123E+02 -.383E-02 0.124E-01 -.335E-02 0.237E+02 0.260E+02 0.265E+02 -.457E+02 -.384E+01 -.389E+02 0.218E+02 -.223E+02 0.123E+02 0.383E-02 0.124E-01 0.335E-02 0.237E+02 -.260E+02 0.265E+02 -.457E+02 0.384E+01 -.389E+02 0.218E+02 0.223E+02 0.123E+02 0.383E-02 -.124E-01 0.335E-02 -.237E+02 -.260E+02 -.265E+02 0.457E+02 0.384E+01 0.389E+02 -.218E+02 0.223E+02 -.123E+02 -.383E-02 -.124E-01 -.335E-02 0.470E+02 -.793E-05 -.478E+02 -.760E+02 -.467E-11 0.250E+02 0.289E+02 -.271E-19 0.226E+02 -.752E-02 -.564E-06 0.358E-02 -.470E+02 0.793E-05 0.478E+02 0.760E+02 0.251E-11 -.250E+02 -.289E+02 0.271E-19 -.226E+02 0.752E-02 0.564E-06 -.358E-02 -.739E+02 -.125E-05 -.202E+02 0.813E+02 -.790E-12 0.201E+02 -.760E+01 0.169E-20 0.789E-01 0.145E-02 0.153E-06 -.122E-02 0.739E+02 0.125E-05 0.202E+02 -.813E+02 0.604E-12 -.201E+02 0.760E+01 -.169E-20 -.789E-01 -.145E-02 -.153E-06 0.122E-02 0.125E+02 0.475E-06 -.969E+02 -.145E+02 -.177E-11 0.105E+03 0.188E+01 0.000E+00 -.814E+01 -.886E-03 0.255E-07 0.780E-03 -.125E+02 -.475E-06 0.969E+02 0.145E+02 0.223E-11 -.105E+03 -.188E+01 0.000E+00 0.814E+01 0.886E-03 -.255E-07 -.780E-03 -.524E+02 0.233E-05 -.457E+02 0.593E+02 -.829E-12 0.492E+02 -.668E+01 -.847E-21 -.351E+01 -.103E-02 -.236E-07 -.344E-03 0.524E+02 -.233E-05 0.457E+02 -.593E+02 0.640E-12 -.492E+02 0.668E+01 0.847E-21 0.351E+01 0.103E-02 0.236E-07 0.344E-03 0.526E+02 0.118E-05 -.854E+02 -.585E+02 -.734E-12 0.919E+02 0.578E+01 0.000E+00 -.627E+01 -.257E-03 0.263E-07 -.487E-03 -.526E+02 -.118E-05 0.854E+02 0.585E+02 0.114E-11 -.919E+02 -.578E+01 0.000E+00 0.627E+01 0.257E-03 -.263E-07 0.487E-03 -.347E+02 0.269E+02 -.485E+02 0.389E+02 -.287E+02 0.536E+02 -.428E+01 0.184E+01 -.510E+01 0.792E-03 0.628E-04 -.309E-03 0.347E+02 0.269E+02 0.485E+02 -.389E+02 -.287E+02 -.536E+02 0.428E+01 0.184E+01 0.510E+01 -.792E-03 0.627E-04 0.309E-03 0.347E+02 -.269E+02 0.485E+02 -.389E+02 0.287E+02 -.536E+02 0.428E+01 -.184E+01 0.510E+01 -.792E-03 -.628E-04 0.309E-03 -.347E+02 -.269E+02 -.485E+02 0.389E+02 0.287E+02 0.536E+02 -.428E+01 -.184E+01 -.510E+01 0.792E-03 -.627E-04 -.309E-03 0.398E+02 0.647E+02 0.201E+02 -.440E+02 -.708E+02 -.223E+02 0.409E+01 0.613E+01 0.217E+01 0.888E-03 0.175E-02 -.799E-04 -.398E+02 0.647E+02 -.201E+02 0.440E+02 -.708E+02 0.223E+02 -.409E+01 0.613E+01 -.217E+01 -.888E-03 0.175E-02 0.800E-04 -.398E+02 -.647E+02 -.201E+02 0.440E+02 0.708E+02 0.223E+02 -.409E+01 -.613E+01 -.217E+01 -.888E-03 -.175E-02 0.799E-04 0.398E+02 -.647E+02 0.201E+02 -.440E+02 0.708E+02 -.223E+02 0.409E+01 -.613E+01 0.217E+01 0.888E-03 -.175E-02 -.800E-04 -.580E+02 -.170E+02 0.547E+02 0.646E+02 0.162E+02 -.593E+02 -.651E+01 0.808E+00 0.462E+01 -.117E-02 0.878E-03 0.700E-03 0.580E+02 -.170E+02 -.547E+02 -.646E+02 0.162E+02 0.593E+02 0.651E+01 0.808E+00 -.462E+01 0.117E-02 0.878E-03 -.700E-03 0.580E+02 0.170E+02 -.547E+02 -.646E+02 -.162E+02 0.593E+02 0.651E+01 -.808E+00 -.462E+01 0.117E-02 -.878E-03 -.700E-03 -.580E+02 0.170E+02 0.547E+02 0.646E+02 -.162E+02 -.593E+02 -.651E+01 -.808E+00 0.462E+01 -.117E-02 -.878E-03 0.700E-03 -.297E+02 -.438E+02 -.228E+02 0.322E+02 0.471E+02 0.295E+02 -.241E+01 -.325E+01 -.673E+01 -.602E-03 0.424E-03 0.384E-03 0.297E+02 -.438E+02 0.228E+02 -.322E+02 0.471E+02 -.295E+02 0.241E+01 -.325E+01 0.673E+01 0.602E-03 0.424E-03 -.384E-03 0.297E+02 0.438E+02 0.228E+02 -.322E+02 -.471E+02 -.295E+02 0.241E+01 0.325E+01 0.673E+01 0.602E-03 -.424E-03 -.384E-03 -.297E+02 0.438E+02 -.228E+02 0.322E+02 -.471E+02 0.295E+02 -.241E+01 0.325E+01 -.673E+01 -.602E-03 -.424E-03 0.384E-03 -.597E+02 0.301E+02 0.548E+02 0.659E+02 -.316E+02 -.600E+02 -.619E+01 0.143E+01 0.523E+01 0.167E-03 0.242E-02 0.384E-04 0.597E+02 0.301E+02 -.548E+02 -.659E+02 -.316E+02 0.600E+02 0.619E+01 0.143E+01 -.523E+01 -.167E-03 0.242E-02 -.384E-04 0.597E+02 -.301E+02 -.548E+02 -.659E+02 0.316E+02 0.600E+02 0.619E+01 -.143E+01 -.523E+01 -.167E-03 -.242E-02 -.384E-04 -.597E+02 -.301E+02 0.548E+02 0.659E+02 0.316E+02 -.600E+02 -.619E+01 -.143E+01 0.523E+01 0.167E-03 -.242E-02 0.384E-04 -.164E+02 0.502E+02 -.288E+02 0.175E+02 -.547E+02 0.355E+02 -.961E+00 0.441E+01 -.673E+01 0.206E-03 0.220E-02 -.156E-03 0.164E+02 0.502E+02 0.288E+02 -.175E+02 -.547E+02 -.355E+02 0.961E+00 0.441E+01 0.673E+01 -.206E-03 0.220E-02 0.156E-03 0.164E+02 -.502E+02 0.288E+02 -.175E+02 0.547E+02 -.355E+02 0.961E+00 -.441E+01 0.673E+01 -.206E-03 -.220E-02 0.156E-03 -.164E+02 -.502E+02 -.288E+02 0.175E+02 0.547E+02 0.355E+02 -.961E+00 -.441E+01 -.673E+01 0.206E-03 -.220E-02 -.156E-03 -.564E+01 0.790E+02 -.105E+01 0.641E+01 -.866E+02 0.242E+00 -.848E+00 0.758E+01 0.804E+00 0.610E-03 0.937E-03 -.158E-04 0.564E+01 0.790E+02 0.105E+01 -.641E+01 -.866E+02 -.242E+00 0.848E+00 0.758E+01 -.804E+00 -.611E-03 0.937E-03 0.158E-04 0.564E+01 -.790E+02 0.105E+01 -.641E+01 0.866E+02 -.242E+00 0.848E+00 -.758E+01 -.804E+00 -.610E-03 -.937E-03 0.158E-04 -.564E+01 -.790E+02 -.105E+01 0.641E+01 0.866E+02 0.242E+00 -.848E+00 -.758E+01 0.804E+00 0.611E-03 -.937E-03 -.158E-04 0.470E+02 -.113E+02 0.188E+02 -.541E+02 0.130E+02 -.223E+02 0.701E+01 -.176E+01 0.347E+01 -.518E-03 0.152E-02 0.373E-03 -.470E+02 -.113E+02 -.188E+02 0.541E+02 0.130E+02 0.223E+02 -.701E+01 -.176E+01 -.347E+01 0.518E-03 0.152E-02 -.373E-03 -.470E+02 0.113E+02 -.188E+02 0.541E+02 -.130E+02 0.223E+02 -.701E+01 0.176E+01 -.347E+01 0.518E-03 -.152E-02 -.373E-03 0.470E+02 0.113E+02 0.188E+02 -.541E+02 -.130E+02 -.223E+02 0.701E+01 0.176E+01 0.347E+01 -.518E-03 -.152E-02 0.373E-03 -.575E+02 -.514E-05 0.155E+02 0.645E+02 0.202E-14 -.179E+02 -.708E+01 0.000E+00 0.242E+01 -.205E-02 -.104E-06 0.141E-03 0.575E+02 0.514E-05 -.155E+02 -.645E+02 -.488E-12 0.179E+02 0.708E+01 0.000E+00 -.242E+01 0.205E-02 0.104E-06 -.141E-03 0.136E+02 -.693E-06 -.781E+02 -.139E+02 -.122E-12 0.862E+02 0.316E+00 0.000E+00 -.808E+01 -.134E-02 -.778E-07 -.941E-03 -.136E+02 0.693E-06 0.781E+02 0.139E+02 0.884E-12 -.862E+02 -.316E+00 0.000E+00 0.808E+01 0.134E-02 0.778E-07 0.941E-03 ----------------------------------------------------------------------------------------------- -.847E-10 0.160E-10 -.195E-11 0.192E-12 0.395E-12 0.654E-12 0.213E-13 -.178E-14 -.142E-13 -.393E-11 -.124E-10 0.293E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41866 0.00000 3.91167 -0.049944 0.000000 0.000046 5.40656 0.00000 5.37106 0.049944 0.000000 -0.000046 2.84422 0.00000 8.63841 0.068357 0.000000 -0.006531 15.98100 0.00000 0.64432 -0.068357 0.000000 0.006531 22.84231 4.90187 7.76602 -0.011823 0.007614 -0.009878 15.72004 4.90187 1.30656 0.011823 0.007614 0.009878 5.85148 3.05965 1.41163 0.011823 -0.007614 0.009878 12.97375 3.05965 7.87109 -0.011823 -0.007614 -0.009878 9.41261 0.00000 4.64136 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.47833 3.98076 4.69390 -0.000000 0.000000 -0.000000 14.34689 3.98076 4.58883 -0.000000 0.000000 -0.000000 19.53577 4.00282 2.17180 0.029256 0.001179 -0.005621 19.02657 4.00282 6.90078 -0.029256 0.001179 0.005621 9.15801 3.95870 7.00585 -0.029256 -0.001179 0.005621 9.66721 3.95870 2.27687 0.029256 -0.001179 -0.005621 21.19592 5.26053 4.69289 0.037581 0.011360 -0.133584 17.36642 5.26053 4.37969 -0.037581 0.011360 0.133584 7.49786 2.70098 4.48476 -0.037581 -0.011360 0.133584 11.32736 2.70098 4.79796 0.037581 -0.011360 -0.133584 16.92111 2.72240 9.19933 0.013982 0.000223 0.065966 21.64124 2.72240 -0.12676 -0.013982 0.000223 -0.065966 11.77268 5.23912 -0.02168 -0.013982 -0.000223 -0.065966 7.05254 5.23912 9.30441 0.013982 -0.000223 0.065966 3.85188 0.00000 2.38770 0.074525 0.000000 0.070943 14.97334 0.00000 6.89502 -0.074525 0.000000 -0.070943 2.10730 0.00000 5.51323 0.010254 0.000000 0.022482 16.71793 0.00000 3.76950 -0.010254 0.000000 -0.022482 23.27125 6.16985 1.07898 -0.002973 0.011803 0.001897 15.29110 6.16985 7.99359 0.002973 0.011803 -0.001897 5.42254 1.79166 8.09867 0.002973 -0.011803 -0.001897 13.40268 1.79166 1.18406 -0.002973 -0.011803 0.001897 20.27695 3.84333 8.49816 0.067216 -0.015535 0.014467 18.28539 3.84333 0.57441 -0.067216 -0.015535 -0.014467 8.41683 4.11819 0.67949 -0.067216 0.015535 -0.014467 10.40839 4.11819 8.60324 0.067216 0.015535 0.014467 20.81593 4.14766 3.80092 -0.059161 -0.023851 -0.055469 17.74642 4.14766 5.27166 0.059161 -0.023851 0.055469 7.87786 3.81386 5.37673 0.059161 0.023851 0.055469 10.94736 3.81386 3.90599 -0.059161 0.023851 -0.055469 20.59519 5.07742 6.02605 -0.019368 0.005471 0.045108 17.96716 5.07742 3.04653 0.019368 0.005471 -0.045108 8.09860 2.88410 3.15160 0.019368 -0.005471 -0.045108 10.72663 2.88410 6.13112 -0.019368 -0.005471 0.045108 20.75019 6.56243 4.08143 0.097349 -0.086722 0.055898 17.81215 6.56243 4.99114 -0.097349 -0.086722 -0.055898 7.94359 1.39909 5.09622 -0.097349 0.086722 -0.055898 10.88163 1.39909 4.18651 0.097349 0.086722 0.055898 20.19842 1.43148 8.78893 0.021195 0.005747 -0.036199 18.36392 1.43148 0.28365 -0.021195 0.005747 0.036199 8.49536 6.53004 0.38872 -0.021195 -0.005747 0.036199 10.32986 6.53004 8.89400 0.021195 -0.005747 -0.036199 21.09519 2.92432 1.24517 0.052458 0.021944 0.046937 17.46715 2.92432 7.82740 -0.052458 0.021944 -0.046937 7.59859 5.03719 7.93248 -0.052458 -0.021944 -0.046937 11.22663 5.03719 1.35025 0.052458 -0.021944 0.046937 22.68203 5.33834 4.82127 -0.104522 0.088082 0.006634 15.88031 5.33834 4.25131 0.104522 0.088082 -0.006634 6.01175 2.62318 4.35638 0.104522 -0.088082 -0.006634 12.81347 2.62318 4.92634 -0.104522 -0.088082 0.006634 3.37370 2.64578 0.10731 -0.111923 0.061753 -0.034751 15.45152 2.64578 9.17542 0.111923 0.061753 0.034751 25.32008 5.31573 9.07034 0.111923 -0.061753 0.034751 13.24226 5.31573 0.00223 -0.111923 -0.061753 -0.034751 0.76801 0.00000 1.94861 0.433138 0.000000 0.118494 18.05721 0.00000 7.33412 -0.433138 0.000000 -0.118494 9.94237 0.00000 6.57189 0.035753 0.000000 0.091423 8.88285 0.00000 2.71084 -0.035753 0.000000 -0.091423 3.55523 2.69273 6.02982 0.059174 0.083010 0.038509 15.26999 2.69273 3.25291 -0.059174 0.083010 -0.038509 25.13855 5.26879 3.14783 -0.059174 -0.083010 -0.038509 13.42379 5.26879 5.92474 0.059174 -0.083010 0.038509 20.27399 5.81079 1.46825 -0.055602 -0.088253 -0.143275 18.28836 5.81079 7.60432 0.055602 -0.088253 0.143275 8.41980 2.15073 7.70940 0.055602 0.088253 0.143275 10.40543 2.15073 1.57333 -0.055602 0.088253 -0.143275 19.51881 2.14610 6.08219 0.099530 0.098122 -0.008873 19.04354 2.14610 2.99038 -0.099530 0.098122 0.008873 9.17498 5.81542 3.09546 -0.099530 -0.098122 0.008873 9.65024 5.81542 6.18727 0.099530 -0.098122 -0.008873 3.58308 2.98653 3.13536 0.072598 -0.080301 0.052387 15.24214 2.98653 6.14736 -0.072598 -0.080301 -0.052387 25.11070 4.97499 6.04229 -0.072598 0.080301 -0.052387 13.45164 4.97499 3.03029 0.072598 0.080301 0.052387 12.18359 0.00000 7.98005 -0.097184 0.000000 -0.081373 6.64163 0.00000 1.30268 0.097184 0.000000 0.081373 1.76313 0.00000 1.95059 -0.208593 0.000000 -0.003175 17.06209 0.00000 7.33213 0.208593 0.000000 0.003175 0.55316 0.00000 2.90025 -0.131755 0.000000 -0.067234 18.27206 0.00000 6.38247 0.131755 0.000000 0.067234 10.81734 0.00000 7.04447 0.183591 0.000000 -0.027868 8.00788 0.00000 2.23826 -0.183591 0.000000 0.027868 9.28958 0.00000 7.28735 -0.101991 0.000000 0.157154 9.53564 0.00000 1.99538 0.101991 0.000000 -0.157154 4.17492 2.39833 6.76946 -0.039588 -0.026125 -0.009414 14.65030 2.39833 2.51327 0.039588 -0.026125 0.009414 24.51886 5.56318 2.40819 0.039588 0.026125 0.009414 14.04349 5.56318 6.66438 -0.039588 0.026125 -0.009414 3.04367 1.88860 5.76084 -0.058541 0.003809 -0.012578 15.78155 1.88860 3.52189 0.058541 0.003809 0.012578 25.65011 6.07292 3.41681 0.058541 -0.003809 0.012578 12.91224 6.07292 5.65576 -0.058541 -0.003809 -0.012578 21.08606 5.71306 0.91982 0.022706 0.026308 0.059925 17.47628 5.71306 8.15275 -0.022706 0.026308 -0.059925 7.60772 2.24846 8.25783 -0.022706 -0.026308 -0.059925 11.21750 2.24846 1.02490 0.022706 -0.026308 0.059925 20.59775 6.21465 2.30995 -0.012509 0.081874 0.012785 17.96459 6.21465 6.76263 0.012509 0.081874 -0.012785 8.09603 1.74687 6.86770 0.012509 -0.081874 -0.012785 10.72919 1.74687 2.41502 -0.012509 -0.081874 0.012785 20.27085 1.96847 5.48020 -0.084274 -0.001211 0.095072 18.29149 1.96847 3.59238 0.084274 -0.001211 -0.095072 8.42293 5.99305 3.69745 0.084274 0.001211 -0.095072 10.40229 5.99305 5.58527 -0.084274 0.001211 0.095072 19.66098 1.60306 6.88955 0.192241 -0.020984 0.004447 18.90136 1.60306 2.18303 -0.192241 -0.020984 -0.004447 9.03280 6.35846 2.28810 -0.192241 0.020984 -0.004447 9.79242 6.35846 6.99462 0.192241 0.020984 0.004447 3.68435 2.00592 3.02634 -0.041186 0.105999 0.005931 15.14087 2.00592 6.25639 0.041186 0.105999 -0.005931 25.00943 5.95559 6.15131 0.041186 -0.105999 -0.005931 13.55291 5.95559 2.92126 -0.041186 -0.105999 0.005931 22.45649 3.18960 2.49615 -0.032260 0.006241 -0.047213 16.10586 3.18960 6.57643 0.032260 0.006241 0.047213 6.23730 4.77192 6.68150 0.032260 -0.006241 0.047213 12.58793 4.77192 2.60122 -0.032260 -0.006241 -0.047213 13.13136 0.00000 7.68568 -0.019901 0.000000 0.011743 5.69386 0.00000 1.59705 0.019901 0.000000 -0.011743 12.17101 0.00000 8.96253 -0.006237 0.000000 -0.049283 6.65421 0.00000 0.32020 0.006237 0.000000 0.049283 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8249336532 eV energy without entropy= -688.8249336532 energy(sigma->0) = -688.82493365 d Force = 0.6429062E-02[-0.326E-03, 0.132E-01] d Energy = 0.7261627E-02-0.833E-03 d Force = 0.3503409E+01[ 0.364E+01, 0.337E+01] d Ewald = 0.7186470E+01-0.368E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1187343E-02 (-0.6541092E+00) number of electron 559.9999999 magnetization augmentation part 35.1035980 magnetization free energy = -0.676134557913E+03 energy without entropy= -0.676134557913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1109050E-01 (-0.1356119E-01) number of electron 559.9999999 magnetization augmentation part 35.1231281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0571 1.0571 free energy = -0.676145648408E+03 energy without entropy= -0.676145648408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5937095E-03 (-0.3207079E-03) number of electron 559.9999999 magnetization augmentation part 35.1281867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4558 1.0485 1.8631 free energy = -0.676145054698E+03 energy without entropy= -0.676145054698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.8789729E-04 (-0.1614779E-03) number of electron 559.9999999 magnetization augmentation part 35.1260124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4670 2.2809 1.0600 1.0600 free energy = -0.676145142596E+03 energy without entropy= -0.676145142596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) :-0.2709458E-04 (-0.3151672E-04) number of electron 559.9999999 magnetization augmentation part 35.1246793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 2.4604 1.1341 1.1341 0.8255 free energy = -0.676145169690E+03 energy without entropy= -0.676145169690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.6732334E-05 (-0.4291641E-05) number of electron 559.9999999 magnetization augmentation part 35.1246793 magnetization free energy = -0.676145176423E+03 energy without entropy= -0.676145176423E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3768 2 -35.3768 3 -34.9775 4 -34.9775 5 -34.8453 6 -34.8453 7 -34.8453 8 -34.8453 9 -38.8013 10 -39.0063 11 -38.8307 12 -38.8307 13 -38.8854 14 -38.8854 15 -38.8854 16 -38.8854 17 -95.0158 18 -95.0158 19 -95.0158 20 -95.0158 21 -94.7263 22 -94.7263 23 -94.7263 24 -94.7263 25 -93.7259 26 -93.7259 27 -93.3302 28 -93.3302 29 -93.0626 30 -93.0626 31 -93.0626 32 -93.0626 33 -74.3103 34 -74.3103 35 -74.3103 36 -74.3103 37 -74.4978 38 -74.4978 39 -74.4978 40 -74.4978 41 -74.5274 42 -74.5274 43 -74.5274 44 -74.5274 45 -74.6892 46 -74.6892 47 -74.6892 48 -74.6892 49 -74.4682 50 -74.4682 51 -74.4682 52 -74.4682 53 -74.3687 54 -74.3687 55 -74.3687 56 -74.3687 57 -74.6148 58 -74.6148 59 -74.6148 60 -74.6148 61 -74.0584 62 -74.0584 63 -74.0584 64 -74.0584 65 -75.1046 66 -75.1046 67 -74.6660 68 -74.6660 69 -74.9138 70 -74.9138 71 -74.9138 72 -74.9138 73 -74.7869 74 -74.7869 75 -74.7869 76 -74.7869 77 -75.1326 78 -75.1326 79 -75.1326 80 -75.1326 81 -74.9351 82 -74.9351 83 -74.9351 84 -74.9351 85 -74.7558 86 -74.7558 87 -38.4882 88 -38.4882 89 -38.9696 90 -38.9696 91 -37.8745 92 -37.8745 93 -38.7252 94 -38.7252 95 -38.0317 96 -38.0317 97 -38.0317 98 -38.0317 99 -38.4238 100 -38.4238 101 -38.4238 102 -38.4238 103 -38.2832 104 -38.2832 105 -38.2832 106 -38.2832 107 -38.3607 108 -38.3607 109 -38.3607 110 -38.3607 111 -38.7949 112 -38.7949 113 -38.7949 114 -38.7949 115 -38.6727 116 -38.6727 117 -38.6727 118 -38.6727 119 -38.4399 120 -38.4399 121 -38.4399 122 -38.4399 123 -38.2574 124 -38.2574 125 -38.2574 126 -38.2574 127 -38.3098 128 -38.3098 129 -38.3792 130 -38.3792 E-fermi : -0.0706 XC(G=0): -8.6636 alpha+bet : -7.9112 Fermi energy: -0.0705566587 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0980 2.00000 2 -28.0979 2.00000 3 -27.7162 2.00000 4 -27.7161 2.00000 5 -27.5811 2.00000 6 -27.5810 2.00000 7 -27.5729 2.00000 8 -27.5728 2.00000 9 -23.4677 2.00000 10 -23.4574 2.00000 11 -23.4076 2.00000 12 -23.4038 2.00000 13 -23.1657 2.00000 14 -23.1593 2.00000 15 -23.0955 2.00000 16 -23.0902 2.00000 17 -19.9883 2.00000 18 -19.9456 2.00000 19 -19.8622 2.00000 20 -19.8121 2.00000 21 -19.7538 2.00000 22 -19.7241 2.00000 23 -19.7182 2.00000 24 -19.7087 2.00000 25 -19.6958 2.00000 26 -19.6602 2.00000 27 -19.6293 2.00000 28 -19.6242 2.00000 29 -19.6011 2.00000 30 -19.5790 2.00000 31 -19.5295 2.00000 32 -19.5215 2.00000 33 -19.5128 2.00000 34 -19.5059 2.00000 35 -19.4748 2.00000 36 -19.4690 2.00000 37 -19.2945 2.00000 38 -19.2621 2.00000 39 -19.2257 2.00000 40 -19.2166 2.00000 41 -19.2152 2.00000 42 -19.2105 2.00000 43 -19.2041 2.00000 44 -19.1892 2.00000 45 -19.1878 2.00000 46 -19.1831 2.00000 47 -19.1244 2.00000 48 -19.1089 2.00000 49 -19.1022 2.00000 50 -19.0602 2.00000 51 -19.0080 2.00000 52 -18.9663 2.00000 53 -18.9588 2.00000 54 -18.9518 2.00000 55 -18.9183 2.00000 56 -18.9024 2.00000 57 -18.8933 2.00000 58 -18.8899 2.00000 59 -18.8697 2.00000 60 -18.8463 2.00000 61 -18.8025 2.00000 62 -18.7746 2.00000 63 -13.3986 2.00000 64 -13.3969 2.00000 65 -12.9179 2.00000 66 -12.9164 2.00000 67 -12.8227 2.00000 68 -12.8203 2.00000 69 -12.6970 2.00000 70 -12.6924 2.00000 71 -11.6118 2.00000 72 -11.6116 2.00000 73 -11.5989 2.00000 74 -11.5972 2.00000 75 -11.5668 2.00000 76 -11.5667 2.00000 77 -11.2497 2.00000 78 -11.2488 2.00000 79 -11.2278 2.00000 80 -11.2221 2.00000 81 -11.2110 2.00000 82 -11.2099 2.00000 83 -11.1725 2.00000 84 -11.1646 2.00000 85 -11.1294 2.00000 86 -11.1237 2.00000 87 -11.1005 2.00000 88 -11.0962 2.00000 89 -11.0755 2.00000 90 -11.0710 2.00000 91 -11.0706 2.00000 92 -11.0682 2.00000 93 -11.0552 2.00000 94 -11.0543 2.00000 95 -9.4950 2.00000 96 -9.3205 2.00000 97 -9.3043 2.00000 98 -9.1401 2.00000 99 -9.1161 2.00000 100 -8.8815 2.00000 101 -8.8509 2.00000 102 -8.6930 2.00000 103 -8.0217 2.00000 104 -7.8874 2.00000 105 -7.7904 2.00000 106 -7.7197 2.00000 107 -7.7153 2.00000 108 -7.6767 2.00000 109 -7.6006 2.00000 110 -7.5760 2.00000 111 -7.5139 2.00000 112 -7.4711 2.00000 113 -7.4645 2.00000 114 -7.4284 2.00000 115 -7.4239 2.00000 116 -7.3941 2.00000 117 -7.3606 2.00000 118 -7.3412 2.00000 119 -7.3352 2.00000 120 -7.2973 2.00000 121 -7.2928 2.00000 122 -7.2738 2.00000 123 -7.2218 2.00000 124 -7.1055 2.00000 125 -7.0311 2.00000 126 -7.0295 2.00000 127 -6.9792 2.00000 128 -6.8976 2.00000 129 -6.8102 2.00000 130 -6.7827 2.00000 131 -6.6605 2.00000 132 -6.6500 2.00000 133 -6.6426 2.00000 134 -6.6164 2.00000 135 -6.5954 2.00000 136 -6.5174 2.00000 137 -6.4212 2.00000 138 -6.4202 2.00000 139 -6.3787 2.00000 140 -6.2637 2.00000 141 -6.2630 2.00000 142 -6.2223 2.00000 143 -6.1134 2.00000 144 -6.1001 2.00000 145 -5.9746 2.00000 146 -5.9717 2.00000 147 -5.7662 2.00000 148 -5.7206 2.00000 149 -5.3049 2.00000 150 -5.2578 2.00000 151 -5.1074 2.00000 152 -5.0688 2.00000 153 -5.0036 2.00000 154 -4.9844 2.00000 155 -4.8931 2.00000 156 -4.7950 2.00000 157 -4.7887 2.00000 158 -4.6468 2.00000 159 -4.5670 2.00000 160 -4.5074 2.00000 161 -4.4742 2.00000 162 -4.4300 2.00000 163 -4.3410 2.00000 164 -4.3391 2.00000 165 -4.3280 2.00000 166 -4.2945 2.00000 167 -4.1394 2.00000 168 -4.1388 2.00000 169 -3.7757 2.00000 170 -3.7478 2.00000 171 -3.7286 2.00000 172 -3.6447 2.00000 173 -3.6310 2.00000 174 -3.6030 2.00000 175 -3.5518 2.00000 176 -3.5234 2.00000 177 -3.5070 2.00000 178 -3.5035 2.00000 179 -3.4367 2.00000 180 -3.3931 2.00000 181 -3.3258 2.00000 182 -3.3183 2.00000 183 -3.3063 2.00000 184 -3.2878 2.00000 185 -3.2254 2.00000 186 -3.2130 2.00000 187 -3.1928 2.00000 188 -3.1647 2.00000 189 -3.1590 2.00000 190 -3.1404 2.00000 191 -3.0598 2.00000 192 -3.0051 2.00000 193 -2.9776 2.00000 194 -2.9650 2.00000 195 -2.9267 2.00000 196 -2.8658 2.00000 197 -2.8592 2.00000 198 -2.8406 2.00000 199 -2.8364 2.00000 200 -2.7978 2.00000 201 -2.7791 2.00000 202 -2.7134 2.00000 203 -2.6192 2.00000 204 -2.6183 2.00000 205 -2.5945 2.00000 206 -2.5805 2.00000 207 -2.5510 2.00000 208 -2.5330 2.00000 209 -2.4059 2.00000 210 -2.3851 2.00000 211 -2.2975 2.00000 212 -2.2528 2.00000 213 -2.2526 2.00000 214 -2.2412 2.00000 215 -2.1787 2.00000 216 -2.1706 2.00000 217 -2.1648 2.00000 218 -2.1178 2.00000 219 -2.0268 2.00000 220 -1.9995 2.00000 221 -1.9904 2.00000 222 -1.8888 2.00000 223 -1.8721 2.00000 224 -1.8300 2.00000 225 -1.7483 2.00000 226 -1.7465 2.00000 227 -1.7216 2.00000 228 -1.6794 2.00000 229 -1.5761 2.00000 230 -1.5730 2.00000 231 -1.5606 2.00000 232 -1.5226 2.00000 233 -1.4719 2.00000 234 -1.4714 2.00000 235 -1.4367 2.00000 236 -1.3766 2.00000 237 -1.3159 2.00000 238 -1.2983 2.00000 239 -1.2323 2.00000 240 -1.2256 2.00000 241 -1.2104 2.00000 242 -1.2053 2.00000 243 -1.1969 2.00000 244 -1.1849 2.00000 245 -1.1620 2.00000 246 -1.1360 2.00000 247 -1.1190 2.00000 248 -1.1189 2.00000 249 -1.0716 2.00000 250 -1.0636 2.00000 251 -1.0439 2.00000 252 -1.0360 2.00000 253 -1.0069 2.00000 254 -0.9744 2.00000 255 -0.9529 2.00000 256 -0.9512 2.00000 257 -0.9257 2.00000 258 -0.9240 2.00000 259 -0.9026 2.00000 260 -0.8800 2.00000 261 -0.8722 2.00000 262 -0.8703 2.00000 263 -0.8400 2.00000 264 -0.8267 2.00000 265 -0.8241 2.00000 266 -0.7981 2.00000 267 -0.7501 2.00000 268 -0.7485 2.00000 269 -0.7362 2.00000 270 -0.7332 2.00000 271 -0.6901 2.00000 272 -0.6798 2.00000 273 -0.6386 2.00000 274 -0.6362 2.00000 275 -0.5875 2.00000 276 -0.5730 2.00000 277 -0.5556 2.00000 278 -0.5282 2.00000 279 -0.3426 2.00000 280 -0.3308 2.00000 281 4.6802 0.00000 282 5.8417 0.00000 283 6.0282 0.00000 284 6.3832 0.00000 285 6.4470 0.00000 286 6.5936 0.00000 287 6.6967 0.00000 288 6.7054 0.00000 289 6.8536 0.00000 290 6.9459 0.00000 291 7.0527 0.00000 292 7.1138 0.00000 293 7.1218 0.00000 294 7.2030 0.00000 295 7.2902 0.00000 296 7.2936 0.00000 297 7.3300 0.00000 298 7.4524 0.00000 299 7.5091 0.00000 300 7.6381 0.00000 301 7.6632 0.00000 302 7.7086 0.00000 303 7.7375 0.00000 304 7.7404 0.00000 305 7.8118 0.00000 306 7.8457 0.00000 307 7.8560 0.00000 308 7.8843 0.00000 309 7.9157 0.00000 310 7.9746 0.00000 311 7.9925 0.00000 312 8.0132 0.00000 313 8.0830 0.00000 314 8.1236 0.00000 315 8.1359 0.00000 316 8.1623 0.00000 317 8.1952 0.00000 318 8.2075 0.00000 319 8.2221 0.00000 320 8.2251 0.00000 321 8.2629 0.00000 322 8.2839 0.00000 323 8.2985 0.00000 324 8.3446 0.00000 325 8.4525 0.00000 326 8.4529 0.00000 327 8.5184 0.00000 328 8.5302 0.00000 329 8.5747 0.00000 330 8.6109 0.00000 331 8.6339 0.00000 332 8.6615 0.00000 333 8.6751 0.00000 334 8.7259 0.00000 335 8.7338 0.00000 336 8.7523 0.00000 337 8.7887 0.00000 338 8.8104 0.00000 339 8.8534 0.00000 340 8.8534 0.00000 341 8.9002 0.00000 342 8.9181 0.00000 343 8.9567 0.00000 344 8.9967 0.00000 345 9.0409 0.00000 346 9.0610 0.00000 347 9.0669 0.00000 348 9.0948 0.00000 349 9.1245 0.00000 350 9.1667 0.00000 351 9.2079 0.00000 352 9.2700 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0979 2.00000 2 -28.0979 2.00000 3 -27.7162 2.00000 4 -27.7162 2.00000 5 -27.5810 2.00000 6 -27.5810 2.00000 7 -27.5729 2.00000 8 -27.5729 2.00000 9 -23.4668 2.00000 10 -23.4583 2.00000 11 -23.4084 2.00000 12 -23.4029 2.00000 13 -23.1662 2.00000 14 -23.1587 2.00000 15 -23.0948 2.00000 16 -23.0909 2.00000 17 -19.9882 2.00000 18 -19.9454 2.00000 19 -19.8625 2.00000 20 -19.8144 2.00000 21 -19.7468 2.00000 22 -19.7233 2.00000 23 -19.7145 2.00000 24 -19.7118 2.00000 25 -19.6963 2.00000 26 -19.6699 2.00000 27 -19.6302 2.00000 28 -19.6274 2.00000 29 -19.5928 2.00000 30 -19.5793 2.00000 31 -19.5268 2.00000 32 -19.5243 2.00000 33 -19.5155 2.00000 34 -19.5027 2.00000 35 -19.4719 2.00000 36 -19.4716 2.00000 37 -19.2918 2.00000 38 -19.2632 2.00000 39 -19.2250 2.00000 40 -19.2249 2.00000 41 -19.2140 2.00000 42 -19.2102 2.00000 43 -19.2069 2.00000 44 -19.1904 2.00000 45 -19.1856 2.00000 46 -19.1807 2.00000 47 -19.1199 2.00000 48 -19.1077 2.00000 49 -19.0983 2.00000 50 -19.0667 2.00000 51 -19.0068 2.00000 52 -18.9678 2.00000 53 -18.9588 2.00000 54 -18.9518 2.00000 55 -18.9190 2.00000 56 -18.9017 2.00000 57 -18.8923 2.00000 58 -18.8901 2.00000 59 -18.8700 2.00000 60 -18.8461 2.00000 61 -18.8023 2.00000 62 -18.7750 2.00000 63 -13.3978 2.00000 64 -13.3977 2.00000 65 -12.9176 2.00000 66 -12.9166 2.00000 67 -12.8218 2.00000 68 -12.8213 2.00000 69 -12.6948 2.00000 70 -12.6944 2.00000 71 -11.6119 2.00000 72 -11.6116 2.00000 73 -11.5984 2.00000 74 -11.5977 2.00000 75 -11.5668 2.00000 76 -11.5666 2.00000 77 -11.2493 2.00000 78 -11.2492 2.00000 79 -11.2262 2.00000 80 -11.2254 2.00000 81 -11.2103 2.00000 82 -11.2096 2.00000 83 -11.1686 2.00000 84 -11.1685 2.00000 85 -11.1266 2.00000 86 -11.1265 2.00000 87 -11.0983 2.00000 88 -11.0982 2.00000 89 -11.0741 2.00000 90 -11.0738 2.00000 91 -11.0689 2.00000 92 -11.0688 2.00000 93 -11.0548 2.00000 94 -11.0548 2.00000 95 -9.4822 2.00000 96 -9.3589 2.00000 97 -9.2867 2.00000 98 -9.1540 2.00000 99 -9.0615 2.00000 100 -8.9429 2.00000 101 -8.8190 2.00000 102 -8.6984 2.00000 103 -8.0153 2.00000 104 -7.8882 2.00000 105 -7.8239 2.00000 106 -7.7172 2.00000 107 -7.6879 2.00000 108 -7.6714 2.00000 109 -7.5921 2.00000 110 -7.5897 2.00000 111 -7.4845 2.00000 112 -7.4825 2.00000 113 -7.4524 2.00000 114 -7.4399 2.00000 115 -7.4068 2.00000 116 -7.4022 2.00000 117 -7.3690 2.00000 118 -7.3475 2.00000 119 -7.3275 2.00000 120 -7.3238 2.00000 121 -7.2751 2.00000 122 -7.2571 2.00000 123 -7.2070 2.00000 124 -7.1162 2.00000 125 -7.0712 2.00000 126 -7.0260 2.00000 127 -6.9871 2.00000 128 -6.9539 2.00000 129 -6.7617 2.00000 130 -6.7420 2.00000 131 -6.7066 2.00000 132 -6.6519 2.00000 133 -6.6287 2.00000 134 -6.6073 2.00000 135 -6.5634 2.00000 136 -6.5173 2.00000 137 -6.4550 2.00000 138 -6.4276 2.00000 139 -6.3627 2.00000 140 -6.2814 2.00000 141 -6.2517 2.00000 142 -6.2237 2.00000 143 -6.1071 2.00000 144 -6.1033 2.00000 145 -5.9830 2.00000 146 -5.9614 2.00000 147 -5.7551 2.00000 148 -5.7315 2.00000 149 -5.2873 2.00000 150 -5.2684 2.00000 151 -5.1281 2.00000 152 -5.0598 2.00000 153 -5.0132 2.00000 154 -4.9881 2.00000 155 -4.8435 2.00000 156 -4.8329 2.00000 157 -4.7290 2.00000 158 -4.7018 2.00000 159 -4.5633 2.00000 160 -4.5257 2.00000 161 -4.4304 2.00000 162 -4.4190 2.00000 163 -4.3609 2.00000 164 -4.3488 2.00000 165 -4.3156 2.00000 166 -4.3140 2.00000 167 -4.1488 2.00000 168 -4.1349 2.00000 169 -3.7892 2.00000 170 -3.7627 2.00000 171 -3.7037 2.00000 172 -3.6436 2.00000 173 -3.6163 2.00000 174 -3.5923 2.00000 175 -3.5816 2.00000 176 -3.5603 2.00000 177 -3.4879 2.00000 178 -3.4872 2.00000 179 -3.4337 2.00000 180 -3.4254 2.00000 181 -3.3286 2.00000 182 -3.3154 2.00000 183 -3.2850 2.00000 184 -3.2724 2.00000 185 -3.2124 2.00000 186 -3.2101 2.00000 187 -3.1977 2.00000 188 -3.1817 2.00000 189 -3.1516 2.00000 190 -3.1373 2.00000 191 -3.0681 2.00000 192 -2.9832 2.00000 193 -2.9798 2.00000 194 -2.9398 2.00000 195 -2.9314 2.00000 196 -2.9115 2.00000 197 -2.8927 2.00000 198 -2.8487 2.00000 199 -2.8184 2.00000 200 -2.7788 2.00000 201 -2.7429 2.00000 202 -2.7246 2.00000 203 -2.6149 2.00000 204 -2.6046 2.00000 205 -2.5925 2.00000 206 -2.5860 2.00000 207 -2.5506 2.00000 208 -2.5362 2.00000 209 -2.4127 2.00000 210 -2.3805 2.00000 211 -2.2873 2.00000 212 -2.2810 2.00000 213 -2.2239 2.00000 214 -2.2166 2.00000 215 -2.1907 2.00000 216 -2.1759 2.00000 217 -2.1706 2.00000 218 -2.1085 2.00000 219 -2.0920 2.00000 220 -2.0233 2.00000 221 -1.9080 2.00000 222 -1.8862 2.00000 223 -1.8750 2.00000 224 -1.8478 2.00000 225 -1.7557 2.00000 226 -1.7523 2.00000 227 -1.7103 2.00000 228 -1.6980 2.00000 229 -1.5725 2.00000 230 -1.5713 2.00000 231 -1.5550 2.00000 232 -1.5023 2.00000 233 -1.4995 2.00000 234 -1.4424 2.00000 235 -1.4161 2.00000 236 -1.4044 2.00000 237 -1.3201 2.00000 238 -1.2718 2.00000 239 -1.2412 2.00000 240 -1.2336 2.00000 241 -1.2197 2.00000 242 -1.2022 2.00000 243 -1.1949 2.00000 244 -1.1729 2.00000 245 -1.1628 2.00000 246 -1.1560 2.00000 247 -1.1231 2.00000 248 -1.1034 2.00000 249 -1.0835 2.00000 250 -1.0780 2.00000 251 -1.0333 2.00000 252 -1.0135 2.00000 253 -1.0130 2.00000 254 -0.9930 2.00000 255 -0.9711 2.00000 256 -0.9587 2.00000 257 -0.9334 2.00000 258 -0.9232 2.00000 259 -0.9133 2.00000 260 -0.8745 2.00000 261 -0.8605 2.00000 262 -0.8451 2.00000 263 -0.8336 2.00000 264 -0.8080 2.00000 265 -0.7964 2.00000 266 -0.7924 2.00000 267 -0.7790 2.00000 268 -0.7612 2.00000 269 -0.7526 2.00000 270 -0.7278 2.00000 271 -0.6926 2.00000 272 -0.6848 2.00000 273 -0.6614 2.00000 274 -0.6374 2.00000 275 -0.5955 2.00000 276 -0.5502 2.00000 277 -0.5497 2.00000 278 -0.5150 2.00000 279 -0.3498 2.00000 280 -0.3414 2.00000 281 5.0493 0.00000 282 5.1964 0.00000 283 6.1388 0.00000 284 6.2387 0.00000 285 6.5611 0.00000 286 6.6430 0.00000 287 6.6572 0.00000 288 6.7179 0.00000 289 6.9104 0.00000 290 6.9638 0.00000 291 7.1506 0.00000 292 7.1557 0.00000 293 7.2506 0.00000 294 7.2593 0.00000 295 7.3188 0.00000 296 7.3191 0.00000 297 7.3879 0.00000 298 7.4999 0.00000 299 7.5206 0.00000 300 7.5625 0.00000 301 7.6647 0.00000 302 7.6895 0.00000 303 7.7078 0.00000 304 7.7449 0.00000 305 7.7782 0.00000 306 7.8059 0.00000 307 7.8740 0.00000 308 7.8898 0.00000 309 7.8903 0.00000 310 7.9140 0.00000 311 7.9416 0.00000 312 7.9987 0.00000 313 8.0445 0.00000 314 8.1037 0.00000 315 8.1049 0.00000 316 8.1277 0.00000 317 8.1549 0.00000 318 8.1677 0.00000 319 8.2370 0.00000 320 8.2680 0.00000 321 8.2928 0.00000 322 8.3036 0.00000 323 8.3595 0.00000 324 8.3999 0.00000 325 8.4364 0.00000 326 8.4562 0.00000 327 8.4873 0.00000 328 8.4994 0.00000 329 8.5295 0.00000 330 8.5511 0.00000 331 8.5964 0.00000 332 8.6273 0.00000 333 8.6636 0.00000 334 8.6702 0.00000 335 8.7216 0.00000 336 8.7315 0.00000 337 8.7617 0.00000 338 8.8105 0.00000 339 8.8746 0.00000 340 8.8898 0.00000 341 8.9462 0.00000 342 8.9508 0.00000 343 8.9634 0.00000 344 9.0025 0.00000 345 9.0032 0.00000 346 9.0383 0.00000 347 9.1089 0.00000 348 9.1675 0.00000 349 9.1780 0.00000 350 9.1888 0.00000 351 9.2097 0.00000 352 9.2367 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0979 2.00000 2 -28.0979 2.00000 3 -27.7162 2.00000 4 -27.7161 2.00000 5 -27.5810 2.00000 6 -27.5810 2.00000 7 -27.5729 2.00000 8 -27.5728 2.00000 9 -23.4660 2.00000 10 -23.4591 2.00000 11 -23.4095 2.00000 12 -23.4020 2.00000 13 -23.1668 2.00000 14 -23.1581 2.00000 15 -23.0943 2.00000 16 -23.0915 2.00000 17 -19.9885 2.00000 18 -19.9456 2.00000 19 -19.8620 2.00000 20 -19.8123 2.00000 21 -19.7365 2.00000 22 -19.7249 2.00000 23 -19.7234 2.00000 24 -19.7206 2.00000 25 -19.6970 2.00000 26 -19.6588 2.00000 27 -19.6330 2.00000 28 -19.6324 2.00000 29 -19.5893 2.00000 30 -19.5800 2.00000 31 -19.5270 2.00000 32 -19.5212 2.00000 33 -19.5200 2.00000 34 -19.5006 2.00000 35 -19.4725 2.00000 36 -19.4710 2.00000 37 -19.2880 2.00000 38 -19.2645 2.00000 39 -19.2270 2.00000 40 -19.2265 2.00000 41 -19.2215 2.00000 42 -19.2142 2.00000 43 -19.1988 2.00000 44 -19.1931 2.00000 45 -19.1848 2.00000 46 -19.1787 2.00000 47 -19.1113 2.00000 48 -19.1080 2.00000 49 -19.0943 2.00000 50 -19.0750 2.00000 51 -19.0080 2.00000 52 -18.9675 2.00000 53 -18.9583 2.00000 54 -18.9522 2.00000 55 -18.9197 2.00000 56 -18.9007 2.00000 57 -18.8915 2.00000 58 -18.8907 2.00000 59 -18.8704 2.00000 60 -18.8459 2.00000 61 -18.8022 2.00000 62 -18.7753 2.00000 63 -13.3985 2.00000 64 -13.3970 2.00000 65 -12.9187 2.00000 66 -12.9155 2.00000 67 -12.8223 2.00000 68 -12.8205 2.00000 69 -12.6972 2.00000 70 -12.6920 2.00000 71 -11.6123 2.00000 72 -11.6114 2.00000 73 -11.5982 2.00000 74 -11.5979 2.00000 75 -11.5669 2.00000 76 -11.5666 2.00000 77 -11.2496 2.00000 78 -11.2488 2.00000 79 -11.2271 2.00000 80 -11.2234 2.00000 81 -11.2109 2.00000 82 -11.2103 2.00000 83 -11.1730 2.00000 84 -11.1638 2.00000 85 -11.1288 2.00000 86 -11.1251 2.00000 87 -11.1009 2.00000 88 -11.0958 2.00000 89 -11.0759 2.00000 90 -11.0706 2.00000 91 -11.0702 2.00000 92 -11.0688 2.00000 93 -11.0549 2.00000 94 -11.0547 2.00000 95 -9.4990 2.00000 96 -9.3097 2.00000 97 -9.2903 2.00000 98 -9.1375 2.00000 99 -9.1126 2.00000 100 -8.9192 2.00000 101 -8.8867 2.00000 102 -8.6413 2.00000 103 -8.0168 2.00000 104 -7.8939 2.00000 105 -7.8074 2.00000 106 -7.7321 2.00000 107 -7.7103 2.00000 108 -7.6645 2.00000 109 -7.6263 2.00000 110 -7.5426 2.00000 111 -7.4938 2.00000 112 -7.4635 2.00000 113 -7.4627 2.00000 114 -7.4275 2.00000 115 -7.4211 2.00000 116 -7.3814 2.00000 117 -7.3687 2.00000 118 -7.3368 2.00000 119 -7.3293 2.00000 120 -7.3067 2.00000 121 -7.2846 2.00000 122 -7.2728 2.00000 123 -7.2405 2.00000 124 -7.1271 2.00000 125 -7.0496 2.00000 126 -7.0113 2.00000 127 -6.9958 2.00000 128 -6.9154 2.00000 129 -6.8184 2.00000 130 -6.7959 2.00000 131 -6.6501 2.00000 132 -6.6430 2.00000 133 -6.6158 2.00000 134 -6.5980 2.00000 135 -6.5696 2.00000 136 -6.5250 2.00000 137 -6.4588 2.00000 138 -6.4302 2.00000 139 -6.3714 2.00000 140 -6.2778 2.00000 141 -6.2485 2.00000 142 -6.2177 2.00000 143 -6.1149 2.00000 144 -6.0988 2.00000 145 -5.9937 2.00000 146 -5.9475 2.00000 147 -5.7447 2.00000 148 -5.7434 2.00000 149 -5.3105 2.00000 150 -5.2204 2.00000 151 -5.1534 2.00000 152 -5.0578 2.00000 153 -5.0069 2.00000 154 -4.9945 2.00000 155 -4.8783 2.00000 156 -4.7987 2.00000 157 -4.7395 2.00000 158 -4.6717 2.00000 159 -4.5651 2.00000 160 -4.5450 2.00000 161 -4.4759 2.00000 162 -4.3634 2.00000 163 -4.3474 2.00000 164 -4.3373 2.00000 165 -4.3359 2.00000 166 -4.3315 2.00000 167 -4.1548 2.00000 168 -4.1318 2.00000 169 -3.8069 2.00000 170 -3.7350 2.00000 171 -3.7296 2.00000 172 -3.6411 2.00000 173 -3.6137 2.00000 174 -3.6124 2.00000 175 -3.5537 2.00000 176 -3.5264 2.00000 177 -3.5215 2.00000 178 -3.4672 2.00000 179 -3.4454 2.00000 180 -3.4235 2.00000 181 -3.3629 2.00000 182 -3.2982 2.00000 183 -3.2920 2.00000 184 -3.2707 2.00000 185 -3.2302 2.00000 186 -3.2061 2.00000 187 -3.1831 2.00000 188 -3.1775 2.00000 189 -3.1390 2.00000 190 -3.1385 2.00000 191 -3.0633 2.00000 192 -3.0116 2.00000 193 -2.9821 2.00000 194 -2.9542 2.00000 195 -2.9033 2.00000 196 -2.8983 2.00000 197 -2.8760 2.00000 198 -2.8511 2.00000 199 -2.7994 2.00000 200 -2.7739 2.00000 201 -2.7602 2.00000 202 -2.7144 2.00000 203 -2.6111 2.00000 204 -2.6090 2.00000 205 -2.5989 2.00000 206 -2.5821 2.00000 207 -2.5801 2.00000 208 -2.5178 2.00000 209 -2.4229 2.00000 210 -2.3775 2.00000 211 -2.3169 2.00000 212 -2.2470 2.00000 213 -2.2261 2.00000 214 -2.2214 2.00000 215 -2.1989 2.00000 216 -2.1813 2.00000 217 -2.1674 2.00000 218 -2.1077 2.00000 219 -2.0103 2.00000 220 -1.9980 2.00000 221 -1.9953 2.00000 222 -1.8954 2.00000 223 -1.8799 2.00000 224 -1.8319 2.00000 225 -1.7666 2.00000 226 -1.7455 2.00000 227 -1.7389 2.00000 228 -1.6871 2.00000 229 -1.5774 2.00000 230 -1.5606 2.00000 231 -1.5542 2.00000 232 -1.5084 2.00000 233 -1.4920 2.00000 234 -1.4437 2.00000 235 -1.4058 2.00000 236 -1.4021 2.00000 237 -1.3253 2.00000 238 -1.2684 2.00000 239 -1.2666 2.00000 240 -1.2398 2.00000 241 -1.2347 2.00000 242 -1.1888 2.00000 243 -1.1883 2.00000 244 -1.1782 2.00000 245 -1.1769 2.00000 246 -1.1342 2.00000 247 -1.1156 2.00000 248 -1.0878 2.00000 249 -1.0852 2.00000 250 -1.0623 2.00000 251 -1.0581 2.00000 252 -1.0151 2.00000 253 -1.0091 2.00000 254 -0.9831 2.00000 255 -0.9720 2.00000 256 -0.9441 2.00000 257 -0.9357 2.00000 258 -0.9348 2.00000 259 -0.9088 2.00000 260 -0.8904 2.00000 261 -0.8609 2.00000 262 -0.8586 2.00000 263 -0.8487 2.00000 264 -0.8198 2.00000 265 -0.8097 2.00000 266 -0.7755 2.00000 267 -0.7755 2.00000 268 -0.7516 2.00000 269 -0.7445 2.00000 270 -0.7059 2.00000 271 -0.6949 2.00000 272 -0.6809 2.00000 273 -0.6578 2.00000 274 -0.6531 2.00000 275 -0.6043 2.00000 276 -0.5626 2.00000 277 -0.5448 2.00000 278 -0.5089 2.00000 279 -0.3452 2.00000 280 -0.3391 2.00000 281 5.2562 0.00000 282 5.4135 0.00000 283 5.4611 0.00000 284 6.0332 0.00000 285 6.5910 0.00000 286 6.6594 0.00000 287 6.8507 0.00000 288 6.9287 0.00000 289 7.0043 0.00000 290 7.0608 0.00000 291 7.0802 0.00000 292 7.1813 0.00000 293 7.2903 0.00000 294 7.3075 0.00000 295 7.3707 0.00000 296 7.3814 0.00000 297 7.4037 0.00000 298 7.4087 0.00000 299 7.4611 0.00000 300 7.5419 0.00000 301 7.5517 0.00000 302 7.7255 0.00000 303 7.7713 0.00000 304 7.7832 0.00000 305 7.7967 0.00000 306 7.8285 0.00000 307 7.8359 0.00000 308 7.8764 0.00000 309 7.9112 0.00000 310 7.9501 0.00000 311 7.9656 0.00000 312 8.0083 0.00000 313 8.0153 0.00000 314 8.0463 0.00000 315 8.0601 0.00000 316 8.1158 0.00000 317 8.1468 0.00000 318 8.1512 0.00000 319 8.1805 0.00000 320 8.2098 0.00000 321 8.2414 0.00000 322 8.3165 0.00000 323 8.3794 0.00000 324 8.4163 0.00000 325 8.4266 0.00000 326 8.4632 0.00000 327 8.4953 0.00000 328 8.5004 0.00000 329 8.5039 0.00000 330 8.5661 0.00000 331 8.6414 0.00000 332 8.6529 0.00000 333 8.6787 0.00000 334 8.6862 0.00000 335 8.7326 0.00000 336 8.7565 0.00000 337 8.7704 0.00000 338 8.7839 0.00000 339 8.8460 0.00000 340 8.8560 0.00000 341 8.8648 0.00000 342 8.8804 0.00000 343 8.9168 0.00000 344 9.0148 0.00000 345 9.0317 0.00000 346 9.0339 0.00000 347 9.0517 0.00000 348 9.1605 0.00000 349 9.1688 0.00000 350 9.2001 0.00000 351 9.2134 0.00000 352 9.2443 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0979 2.00000 2 -28.0979 2.00000 3 -27.7162 2.00000 4 -27.7161 2.00000 5 -27.5810 2.00000 6 -27.5810 2.00000 7 -27.5729 2.00000 8 -27.5728 2.00000 9 -23.4673 2.00000 10 -23.4570 2.00000 11 -23.4074 2.00000 12 -23.4037 2.00000 13 -23.1660 2.00000 14 -23.1596 2.00000 15 -23.0955 2.00000 16 -23.0904 2.00000 17 -19.9881 2.00000 18 -19.9493 2.00000 19 -19.8794 2.00000 20 -19.7919 2.00000 21 -19.7457 2.00000 22 -19.7359 2.00000 23 -19.7182 2.00000 24 -19.7030 2.00000 25 -19.6891 2.00000 26 -19.6629 2.00000 27 -19.6266 2.00000 28 -19.6262 2.00000 29 -19.6186 2.00000 30 -19.5615 2.00000 31 -19.5273 2.00000 32 -19.5205 2.00000 33 -19.5162 2.00000 34 -19.5040 2.00000 35 -19.4744 2.00000 36 -19.4702 2.00000 37 -19.2911 2.00000 38 -19.2601 2.00000 39 -19.2251 2.00000 40 -19.2172 2.00000 41 -19.2166 2.00000 42 -19.2112 2.00000 43 -19.2044 2.00000 44 -19.1884 2.00000 45 -19.1841 2.00000 46 -19.1810 2.00000 47 -19.1207 2.00000 48 -19.1155 2.00000 49 -19.1031 2.00000 50 -19.0645 2.00000 51 -19.0063 2.00000 52 -18.9678 2.00000 53 -18.9614 2.00000 54 -18.9536 2.00000 55 -18.9184 2.00000 56 -18.9025 2.00000 57 -18.8934 2.00000 58 -18.8930 2.00000 59 -18.8689 2.00000 60 -18.8449 2.00000 61 -18.8027 2.00000 62 -18.7749 2.00000 63 -13.4013 2.00000 64 -13.4006 2.00000 65 -12.9132 2.00000 66 -12.9107 2.00000 67 -12.8221 2.00000 68 -12.8188 2.00000 69 -12.6976 2.00000 70 -12.6911 2.00000 71 -11.6126 2.00000 72 -11.6119 2.00000 73 -11.5993 2.00000 74 -11.5975 2.00000 75 -11.5695 2.00000 76 -11.5688 2.00000 77 -11.2506 2.00000 78 -11.2498 2.00000 79 -11.2280 2.00000 80 -11.2221 2.00000 81 -11.2109 2.00000 82 -11.2095 2.00000 83 -11.1742 2.00000 84 -11.1655 2.00000 85 -11.1293 2.00000 86 -11.1237 2.00000 87 -11.1006 2.00000 88 -11.0959 2.00000 89 -11.0744 2.00000 90 -11.0709 2.00000 91 -11.0704 2.00000 92 -11.0695 2.00000 93 -11.0550 2.00000 94 -11.0536 2.00000 95 -9.4418 2.00000 96 -9.2589 2.00000 97 -9.2477 2.00000 98 -9.1845 2.00000 99 -9.0636 2.00000 100 -8.9666 2.00000 101 -8.9207 2.00000 102 -8.7552 2.00000 103 -8.0112 2.00000 104 -7.9212 2.00000 105 -7.9109 2.00000 106 -7.7073 2.00000 107 -7.7060 2.00000 108 -7.6693 2.00000 109 -7.5550 2.00000 110 -7.5218 2.00000 111 -7.5074 2.00000 112 -7.4870 2.00000 113 -7.4660 2.00000 114 -7.4616 2.00000 115 -7.4514 2.00000 116 -7.4029 2.00000 117 -7.3741 2.00000 118 -7.3709 2.00000 119 -7.3183 2.00000 120 -7.2989 2.00000 121 -7.2390 2.00000 122 -7.2146 2.00000 123 -7.2074 2.00000 124 -7.1298 2.00000 125 -7.1007 2.00000 126 -6.9828 2.00000 127 -6.9170 2.00000 128 -6.9169 2.00000 129 -6.7849 2.00000 130 -6.7392 2.00000 131 -6.7057 2.00000 132 -6.6675 2.00000 133 -6.5992 2.00000 134 -6.5963 2.00000 135 -6.5797 2.00000 136 -6.5156 2.00000 137 -6.4036 2.00000 138 -6.3579 2.00000 139 -6.3569 2.00000 140 -6.3243 2.00000 141 -6.3062 2.00000 142 -6.1792 2.00000 143 -6.1723 2.00000 144 -6.1417 2.00000 145 -5.9735 2.00000 146 -5.9621 2.00000 147 -5.7571 2.00000 148 -5.7156 2.00000 149 -5.3139 2.00000 150 -5.2322 2.00000 151 -5.0731 2.00000 152 -5.0679 2.00000 153 -4.9891 2.00000 154 -4.9852 2.00000 155 -4.9218 2.00000 156 -4.8090 2.00000 157 -4.7678 2.00000 158 -4.6503 2.00000 159 -4.5104 2.00000 160 -4.4894 2.00000 161 -4.4640 2.00000 162 -4.4518 2.00000 163 -4.3970 2.00000 164 -4.3672 2.00000 165 -4.3314 2.00000 166 -4.3243 2.00000 167 -4.2061 2.00000 168 -4.1889 2.00000 169 -3.7879 2.00000 170 -3.7638 2.00000 171 -3.7484 2.00000 172 -3.6335 2.00000 173 -3.6284 2.00000 174 -3.5812 2.00000 175 -3.4967 2.00000 176 -3.4695 2.00000 177 -3.4250 2.00000 178 -3.4043 2.00000 179 -3.3804 2.00000 180 -3.3649 2.00000 181 -3.3579 2.00000 182 -3.2778 2.00000 183 -3.2726 2.00000 184 -3.2244 2.00000 185 -3.2064 2.00000 186 -3.1955 2.00000 187 -3.1806 2.00000 188 -3.1772 2.00000 189 -3.1417 2.00000 190 -3.1120 2.00000 191 -3.0955 2.00000 192 -3.0917 2.00000 193 -2.9917 2.00000 194 -2.9846 2.00000 195 -2.9768 2.00000 196 -2.8999 2.00000 197 -2.8999 2.00000 198 -2.8800 2.00000 199 -2.8621 2.00000 200 -2.8069 2.00000 201 -2.7687 2.00000 202 -2.6947 2.00000 203 -2.6568 2.00000 204 -2.6467 2.00000 205 -2.6377 2.00000 206 -2.6338 2.00000 207 -2.5829 2.00000 208 -2.5675 2.00000 209 -2.3951 2.00000 210 -2.3748 2.00000 211 -2.3157 2.00000 212 -2.2480 2.00000 213 -2.2370 2.00000 214 -2.2363 2.00000 215 -2.2022 2.00000 216 -2.1846 2.00000 217 -2.1435 2.00000 218 -2.0275 2.00000 219 -1.9810 2.00000 220 -1.9721 2.00000 221 -1.9104 2.00000 222 -1.8817 2.00000 223 -1.8719 2.00000 224 -1.8549 2.00000 225 -1.7406 2.00000 226 -1.7270 2.00000 227 -1.7241 2.00000 228 -1.7239 2.00000 229 -1.5512 2.00000 230 -1.5338 2.00000 231 -1.5327 2.00000 232 -1.5175 2.00000 233 -1.5084 2.00000 234 -1.4921 2.00000 235 -1.4415 2.00000 236 -1.4225 2.00000 237 -1.3167 2.00000 238 -1.2946 2.00000 239 -1.2586 2.00000 240 -1.2020 2.00000 241 -1.2008 2.00000 242 -1.1937 2.00000 243 -1.1827 2.00000 244 -1.1817 2.00000 245 -1.1658 2.00000 246 -1.1447 2.00000 247 -1.1208 2.00000 248 -1.1043 2.00000 249 -1.0519 2.00000 250 -1.0489 2.00000 251 -1.0384 2.00000 252 -1.0210 2.00000 253 -1.0046 2.00000 254 -0.9921 2.00000 255 -0.9731 2.00000 256 -0.9517 2.00000 257 -0.9459 2.00000 258 -0.9209 2.00000 259 -0.9195 2.00000 260 -0.9095 2.00000 261 -0.8939 2.00000 262 -0.8694 2.00000 263 -0.8502 2.00000 264 -0.8427 2.00000 265 -0.8286 2.00000 266 -0.7951 2.00000 267 -0.7651 2.00000 268 -0.7620 2.00000 269 -0.7517 2.00000 270 -0.7489 2.00000 271 -0.7249 2.00000 272 -0.6787 2.00000 273 -0.6483 2.00000 274 -0.6378 2.00000 275 -0.6009 2.00000 276 -0.5647 2.00000 277 -0.5586 2.00000 278 -0.5254 2.00000 279 -0.3479 2.00000 280 -0.3205 2.00000 281 5.2740 0.00000 282 5.4691 0.00000 283 6.2461 0.00000 284 6.2635 0.00000 285 6.3402 0.00000 286 6.5009 0.00000 287 6.7395 0.00000 288 6.7941 0.00000 289 6.8152 0.00000 290 6.8866 0.00000 291 6.9893 0.00000 292 7.0451 0.00000 293 7.0796 0.00000 294 7.1599 0.00000 295 7.2704 0.00000 296 7.2721 0.00000 297 7.3334 0.00000 298 7.3666 0.00000 299 7.3741 0.00000 300 7.5408 0.00000 301 7.6183 0.00000 302 7.6473 0.00000 303 7.6937 0.00000 304 7.7729 0.00000 305 7.7925 0.00000 306 7.8064 0.00000 307 7.8487 0.00000 308 7.8626 0.00000 309 7.9837 0.00000 310 8.0037 0.00000 311 8.0102 0.00000 312 8.0470 0.00000 313 8.0618 0.00000 314 8.0769 0.00000 315 8.1000 0.00000 316 8.1532 0.00000 317 8.2053 0.00000 318 8.2451 0.00000 319 8.2489 0.00000 320 8.2843 0.00000 321 8.2958 0.00000 322 8.3036 0.00000 323 8.4215 0.00000 324 8.4537 0.00000 325 8.4551 0.00000 326 8.4685 0.00000 327 8.4984 0.00000 328 8.5918 0.00000 329 8.5942 0.00000 330 8.6431 0.00000 331 8.6629 0.00000 332 8.7067 0.00000 333 8.7639 0.00000 334 8.7682 0.00000 335 8.8201 0.00000 336 8.8221 0.00000 337 8.8471 0.00000 338 8.8562 0.00000 339 8.8610 0.00000 340 8.9011 0.00000 341 8.9062 0.00000 342 8.9221 0.00000 343 8.9359 0.00000 344 8.9456 0.00000 345 9.0110 0.00000 346 9.0644 0.00000 347 9.0651 0.00000 348 9.0703 0.00000 349 9.1058 0.00000 350 9.1363 0.00000 351 9.1792 0.00000 352 9.2148 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0979 2.00000 2 -28.0979 2.00000 3 -27.7162 2.00000 4 -27.7162 2.00000 5 -27.5810 2.00000 6 -27.5810 2.00000 7 -27.5729 2.00000 8 -27.5729 2.00000 9 -23.4665 2.00000 10 -23.4580 2.00000 11 -23.4084 2.00000 12 -23.4027 2.00000 13 -23.1666 2.00000 14 -23.1591 2.00000 15 -23.0950 2.00000 16 -23.0910 2.00000 17 -19.9882 2.00000 18 -19.9494 2.00000 19 -19.8795 2.00000 20 -19.7937 2.00000 21 -19.7389 2.00000 22 -19.7296 2.00000 23 -19.7213 2.00000 24 -19.7086 2.00000 25 -19.6907 2.00000 26 -19.6680 2.00000 27 -19.6348 2.00000 28 -19.6272 2.00000 29 -19.6057 2.00000 30 -19.5631 2.00000 31 -19.5251 2.00000 32 -19.5249 2.00000 33 -19.5178 2.00000 34 -19.5005 2.00000 35 -19.4725 2.00000 36 -19.4715 2.00000 37 -19.2875 2.00000 38 -19.2629 2.00000 39 -19.2254 2.00000 40 -19.2237 2.00000 41 -19.2151 2.00000 42 -19.2100 2.00000 43 -19.2066 2.00000 44 -19.1898 2.00000 45 -19.1824 2.00000 46 -19.1812 2.00000 47 -19.1177 2.00000 48 -19.1078 2.00000 49 -19.1024 2.00000 50 -19.0717 2.00000 51 -19.0071 2.00000 52 -18.9673 2.00000 53 -18.9613 2.00000 54 -18.9541 2.00000 55 -18.9190 2.00000 56 -18.9018 2.00000 57 -18.8940 2.00000 58 -18.8918 2.00000 59 -18.8693 2.00000 60 -18.8450 2.00000 61 -18.8025 2.00000 62 -18.7754 2.00000 63 -13.4010 2.00000 64 -13.4008 2.00000 65 -12.9124 2.00000 66 -12.9116 2.00000 67 -12.8206 2.00000 68 -12.8204 2.00000 69 -12.6943 2.00000 70 -12.6942 2.00000 71 -11.6125 2.00000 72 -11.6122 2.00000 73 -11.5987 2.00000 74 -11.5980 2.00000 75 -11.5692 2.00000 76 -11.5690 2.00000 77 -11.2503 2.00000 78 -11.2502 2.00000 79 -11.2262 2.00000 80 -11.2254 2.00000 81 -11.2102 2.00000 82 -11.2095 2.00000 83 -11.1699 2.00000 84 -11.1698 2.00000 85 -11.1266 2.00000 86 -11.1265 2.00000 87 -11.0982 2.00000 88 -11.0981 2.00000 89 -11.0732 2.00000 90 -11.0730 2.00000 91 -11.0696 2.00000 92 -11.0696 2.00000 93 -11.0543 2.00000 94 -11.0542 2.00000 95 -9.4443 2.00000 96 -9.2564 2.00000 97 -9.2428 2.00000 98 -9.1762 2.00000 99 -9.0682 2.00000 100 -8.9770 2.00000 101 -8.9253 2.00000 102 -8.7483 2.00000 103 -8.0116 2.00000 104 -7.9196 2.00000 105 -7.9129 2.00000 106 -7.7165 2.00000 107 -7.7063 2.00000 108 -7.6420 2.00000 109 -7.5823 2.00000 110 -7.5468 2.00000 111 -7.5104 2.00000 112 -7.4847 2.00000 113 -7.4691 2.00000 114 -7.4473 2.00000 115 -7.4098 2.00000 116 -7.4081 2.00000 117 -7.3866 2.00000 118 -7.3491 2.00000 119 -7.3252 2.00000 120 -7.2893 2.00000 121 -7.2464 2.00000 122 -7.2171 2.00000 123 -7.2039 2.00000 124 -7.1432 2.00000 125 -7.1127 2.00000 126 -6.9746 2.00000 127 -6.9171 2.00000 128 -6.9038 2.00000 129 -6.7778 2.00000 130 -6.7626 2.00000 131 -6.7191 2.00000 132 -6.6824 2.00000 133 -6.5841 2.00000 134 -6.5816 2.00000 135 -6.5803 2.00000 136 -6.5344 2.00000 137 -6.3878 2.00000 138 -6.3662 2.00000 139 -6.3276 2.00000 140 -6.3234 2.00000 141 -6.3196 2.00000 142 -6.1797 2.00000 143 -6.1637 2.00000 144 -6.1569 2.00000 145 -5.9747 2.00000 146 -5.9594 2.00000 147 -5.7451 2.00000 148 -5.7277 2.00000 149 -5.2846 2.00000 150 -5.2473 2.00000 151 -5.0930 2.00000 152 -5.0656 2.00000 153 -4.9954 2.00000 154 -4.9915 2.00000 155 -4.8690 2.00000 156 -4.8638 2.00000 157 -4.7154 2.00000 158 -4.6969 2.00000 159 -4.5074 2.00000 160 -4.4877 2.00000 161 -4.4511 2.00000 162 -4.4346 2.00000 163 -4.3939 2.00000 164 -4.3840 2.00000 165 -4.3455 2.00000 166 -4.3295 2.00000 167 -4.2128 2.00000 168 -4.1869 2.00000 169 -3.7951 2.00000 170 -3.7639 2.00000 171 -3.7324 2.00000 172 -3.6383 2.00000 173 -3.6147 2.00000 174 -3.5889 2.00000 175 -3.5041 2.00000 176 -3.4598 2.00000 177 -3.4199 2.00000 178 -3.4118 2.00000 179 -3.3780 2.00000 180 -3.3776 2.00000 181 -3.3562 2.00000 182 -3.2791 2.00000 183 -3.2718 2.00000 184 -3.2380 2.00000 185 -3.2144 2.00000 186 -3.1824 2.00000 187 -3.1780 2.00000 188 -3.1618 2.00000 189 -3.1385 2.00000 190 -3.1114 2.00000 191 -3.1029 2.00000 192 -3.0759 2.00000 193 -3.0064 2.00000 194 -2.9634 2.00000 195 -2.9612 2.00000 196 -2.9157 2.00000 197 -2.8802 2.00000 198 -2.8628 2.00000 199 -2.8332 2.00000 200 -2.8142 2.00000 201 -2.7766 2.00000 202 -2.7652 2.00000 203 -2.6590 2.00000 204 -2.6558 2.00000 205 -2.6309 2.00000 206 -2.6117 2.00000 207 -2.5872 2.00000 208 -2.5772 2.00000 209 -2.3880 2.00000 210 -2.3648 2.00000 211 -2.3107 2.00000 212 -2.2594 2.00000 213 -2.2426 2.00000 214 -2.2295 2.00000 215 -2.1895 2.00000 216 -2.1776 2.00000 217 -2.1531 2.00000 218 -2.0405 2.00000 219 -1.9834 2.00000 220 -1.9712 2.00000 221 -1.9100 2.00000 222 -1.9007 2.00000 223 -1.8656 2.00000 224 -1.8478 2.00000 225 -1.7480 2.00000 226 -1.7353 2.00000 227 -1.7336 2.00000 228 -1.7253 2.00000 229 -1.5399 2.00000 230 -1.5392 2.00000 231 -1.5317 2.00000 232 -1.5192 2.00000 233 -1.4979 2.00000 234 -1.4896 2.00000 235 -1.4340 2.00000 236 -1.4018 2.00000 237 -1.3167 2.00000 238 -1.3096 2.00000 239 -1.2410 2.00000 240 -1.2171 2.00000 241 -1.2156 2.00000 242 -1.1977 2.00000 243 -1.1822 2.00000 244 -1.1812 2.00000 245 -1.1675 2.00000 246 -1.1456 2.00000 247 -1.1370 2.00000 248 -1.0875 2.00000 249 -1.0560 2.00000 250 -1.0395 2.00000 251 -1.0346 2.00000 252 -1.0263 2.00000 253 -1.0128 2.00000 254 -1.0045 2.00000 255 -0.9819 2.00000 256 -0.9668 2.00000 257 -0.9604 2.00000 258 -0.9032 2.00000 259 -0.8958 2.00000 260 -0.8823 2.00000 261 -0.8764 2.00000 262 -0.8575 2.00000 263 -0.8453 2.00000 264 -0.8362 2.00000 265 -0.8054 2.00000 266 -0.8020 2.00000 267 -0.7866 2.00000 268 -0.7748 2.00000 269 -0.7578 2.00000 270 -0.7531 2.00000 271 -0.7202 2.00000 272 -0.6859 2.00000 273 -0.6692 2.00000 274 -0.6385 2.00000 275 -0.6179 2.00000 276 -0.5527 2.00000 277 -0.5514 2.00000 278 -0.5090 2.00000 279 -0.3454 2.00000 280 -0.3386 2.00000 281 5.4504 0.00000 282 5.7280 0.00000 283 5.8119 0.00000 284 5.8850 0.00000 285 6.4289 0.00000 286 6.4779 0.00000 287 6.6642 0.00000 288 6.7938 0.00000 289 6.8613 0.00000 290 6.9394 0.00000 291 7.0509 0.00000 292 7.0876 0.00000 293 7.1897 0.00000 294 7.2293 0.00000 295 7.2587 0.00000 296 7.3072 0.00000 297 7.3790 0.00000 298 7.4463 0.00000 299 7.4923 0.00000 300 7.5585 0.00000 301 7.6017 0.00000 302 7.6342 0.00000 303 7.6495 0.00000 304 7.7782 0.00000 305 7.8088 0.00000 306 7.8353 0.00000 307 7.8659 0.00000 308 7.8950 0.00000 309 7.9315 0.00000 310 7.9573 0.00000 311 7.9760 0.00000 312 8.0301 0.00000 313 8.0520 0.00000 314 8.0727 0.00000 315 8.1418 0.00000 316 8.1636 0.00000 317 8.1689 0.00000 318 8.1915 0.00000 319 8.2004 0.00000 320 8.2528 0.00000 321 8.3697 0.00000 322 8.3734 0.00000 323 8.4088 0.00000 324 8.4231 0.00000 325 8.4422 0.00000 326 8.4727 0.00000 327 8.5044 0.00000 328 8.5296 0.00000 329 8.5537 0.00000 330 8.5691 0.00000 331 8.6411 0.00000 332 8.6592 0.00000 333 8.6810 0.00000 334 8.7319 0.00000 335 8.7663 0.00000 336 8.7757 0.00000 337 8.7972 0.00000 338 8.8138 0.00000 339 8.8446 0.00000 340 8.9047 0.00000 341 8.9047 0.00000 342 8.9651 0.00000 343 9.0169 0.00000 344 9.0280 0.00000 345 9.0518 0.00000 346 9.0893 0.00000 347 9.1298 0.00000 348 9.1379 0.00000 349 9.1438 0.00000 350 9.1941 0.00000 351 9.2318 0.00000 352 9.2587 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0979 2.00000 2 -28.0979 2.00000 3 -27.7162 2.00000 4 -27.7161 2.00000 5 -27.5810 2.00000 6 -27.5810 2.00000 7 -27.5729 2.00000 8 -27.5728 2.00000 9 -23.4656 2.00000 10 -23.4588 2.00000 11 -23.4094 2.00000 12 -23.4018 2.00000 13 -23.1671 2.00000 14 -23.1585 2.00000 15 -23.0944 2.00000 16 -23.0916 2.00000 17 -19.9886 2.00000 18 -19.9495 2.00000 19 -19.8789 2.00000 20 -19.7915 2.00000 21 -19.7356 2.00000 22 -19.7259 2.00000 23 -19.7247 2.00000 24 -19.7194 2.00000 25 -19.6919 2.00000 26 -19.6572 2.00000 27 -19.6387 2.00000 28 -19.6284 2.00000 29 -19.6058 2.00000 30 -19.5641 2.00000 31 -19.5279 2.00000 32 -19.5217 2.00000 33 -19.5206 2.00000 34 -19.4975 2.00000 35 -19.4725 2.00000 36 -19.4708 2.00000 37 -19.2833 2.00000 38 -19.2646 2.00000 39 -19.2277 2.00000 40 -19.2250 2.00000 41 -19.2213 2.00000 42 -19.2136 2.00000 43 -19.1992 2.00000 44 -19.1914 2.00000 45 -19.1822 2.00000 46 -19.1809 2.00000 47 -19.1107 2.00000 48 -19.1041 2.00000 49 -19.1018 2.00000 50 -19.0776 2.00000 51 -19.0074 2.00000 52 -18.9678 2.00000 53 -18.9617 2.00000 54 -18.9545 2.00000 55 -18.9199 2.00000 56 -18.9008 2.00000 57 -18.8945 2.00000 58 -18.8908 2.00000 59 -18.8694 2.00000 60 -18.8450 2.00000 61 -18.8022 2.00000 62 -18.7757 2.00000 63 -13.4014 2.00000 64 -13.4004 2.00000 65 -12.9124 2.00000 66 -12.9115 2.00000 67 -12.8216 2.00000 68 -12.8191 2.00000 69 -12.6976 2.00000 70 -12.6910 2.00000 71 -11.6124 2.00000 72 -11.6124 2.00000 73 -11.6000 2.00000 74 -11.5968 2.00000 75 -11.5693 2.00000 76 -11.5690 2.00000 77 -11.2507 2.00000 78 -11.2497 2.00000 79 -11.2273 2.00000 80 -11.2232 2.00000 81 -11.2105 2.00000 82 -11.2103 2.00000 83 -11.1749 2.00000 84 -11.1646 2.00000 85 -11.1287 2.00000 86 -11.1250 2.00000 87 -11.1011 2.00000 88 -11.0955 2.00000 89 -11.0747 2.00000 90 -11.0706 2.00000 91 -11.0701 2.00000 92 -11.0700 2.00000 93 -11.0548 2.00000 94 -11.0536 2.00000 95 -9.4463 2.00000 96 -9.2519 2.00000 97 -9.2407 2.00000 98 -9.1656 2.00000 99 -9.0756 2.00000 100 -8.9830 2.00000 101 -8.9328 2.00000 102 -8.7419 2.00000 103 -8.0123 2.00000 104 -7.9184 2.00000 105 -7.9150 2.00000 106 -7.7258 2.00000 107 -7.6922 2.00000 108 -7.6371 2.00000 109 -7.6130 2.00000 110 -7.5353 2.00000 111 -7.5126 2.00000 112 -7.4542 2.00000 113 -7.4538 2.00000 114 -7.4454 2.00000 115 -7.4445 2.00000 116 -7.4231 2.00000 117 -7.3510 2.00000 118 -7.3392 2.00000 119 -7.3303 2.00000 120 -7.2957 2.00000 121 -7.2602 2.00000 122 -7.2161 2.00000 123 -7.2097 2.00000 124 -7.1628 2.00000 125 -7.0979 2.00000 126 -6.9685 2.00000 127 -6.9027 2.00000 128 -6.8817 2.00000 129 -6.7982 2.00000 130 -6.7912 2.00000 131 -6.7147 2.00000 132 -6.6618 2.00000 133 -6.6276 2.00000 134 -6.6225 2.00000 135 -6.5479 2.00000 136 -6.5077 2.00000 137 -6.3693 2.00000 138 -6.3640 2.00000 139 -6.3361 2.00000 140 -6.3207 2.00000 141 -6.3196 2.00000 142 -6.1835 2.00000 143 -6.1784 2.00000 144 -6.1420 2.00000 145 -5.9892 2.00000 146 -5.9418 2.00000 147 -5.7410 2.00000 148 -5.7365 2.00000 149 -5.2955 2.00000 150 -5.1937 2.00000 151 -5.1310 2.00000 152 -5.0592 2.00000 153 -5.0065 2.00000 154 -4.9842 2.00000 155 -4.8959 2.00000 156 -4.8509 2.00000 157 -4.7546 2.00000 158 -4.6438 2.00000 159 -4.5204 2.00000 160 -4.4770 2.00000 161 -4.4593 2.00000 162 -4.4237 2.00000 163 -4.4182 2.00000 164 -4.3686 2.00000 165 -4.3440 2.00000 166 -4.3376 2.00000 167 -4.2122 2.00000 168 -4.1930 2.00000 169 -3.7907 2.00000 170 -3.7628 2.00000 171 -3.7490 2.00000 172 -3.6566 2.00000 173 -3.5809 2.00000 174 -3.5790 2.00000 175 -3.4947 2.00000 176 -3.4377 2.00000 177 -3.4194 2.00000 178 -3.4083 2.00000 179 -3.3976 2.00000 180 -3.3906 2.00000 181 -3.3411 2.00000 182 -3.2920 2.00000 183 -3.2899 2.00000 184 -3.2334 2.00000 185 -3.1910 2.00000 186 -3.1755 2.00000 187 -3.1731 2.00000 188 -3.1641 2.00000 189 -3.1246 2.00000 190 -3.1158 2.00000 191 -3.1151 2.00000 192 -3.0745 2.00000 193 -2.9986 2.00000 194 -2.9857 2.00000 195 -2.9707 2.00000 196 -2.9364 2.00000 197 -2.8806 2.00000 198 -2.8437 2.00000 199 -2.8377 2.00000 200 -2.7991 2.00000 201 -2.7716 2.00000 202 -2.7607 2.00000 203 -2.6669 2.00000 204 -2.6599 2.00000 205 -2.6310 2.00000 206 -2.5999 2.00000 207 -2.5856 2.00000 208 -2.5706 2.00000 209 -2.4217 2.00000 210 -2.3417 2.00000 211 -2.3036 2.00000 212 -2.2769 2.00000 213 -2.2317 2.00000 214 -2.2259 2.00000 215 -2.2002 2.00000 216 -2.1687 2.00000 217 -2.1580 2.00000 218 -2.0257 2.00000 219 -1.9855 2.00000 220 -1.9759 2.00000 221 -1.9179 2.00000 222 -1.8977 2.00000 223 -1.8783 2.00000 224 -1.8527 2.00000 225 -1.7660 2.00000 226 -1.7370 2.00000 227 -1.7282 2.00000 228 -1.7261 2.00000 229 -1.5424 2.00000 230 -1.5377 2.00000 231 -1.5234 2.00000 232 -1.5083 2.00000 233 -1.4993 2.00000 234 -1.4909 2.00000 235 -1.4279 2.00000 236 -1.3869 2.00000 237 -1.3168 2.00000 238 -1.2983 2.00000 239 -1.2485 2.00000 240 -1.2483 2.00000 241 -1.2361 2.00000 242 -1.2030 2.00000 243 -1.2007 2.00000 244 -1.1911 2.00000 245 -1.1631 2.00000 246 -1.1533 2.00000 247 -1.1054 2.00000 248 -1.1010 2.00000 249 -1.0565 2.00000 250 -1.0481 2.00000 251 -1.0271 2.00000 252 -1.0195 2.00000 253 -1.0092 2.00000 254 -1.0028 2.00000 255 -0.9490 2.00000 256 -0.9318 2.00000 257 -0.9223 2.00000 258 -0.9132 2.00000 259 -0.9123 2.00000 260 -0.8987 2.00000 261 -0.8802 2.00000 262 -0.8708 2.00000 263 -0.8601 2.00000 264 -0.8276 2.00000 265 -0.8219 2.00000 266 -0.8034 2.00000 267 -0.7683 2.00000 268 -0.7664 2.00000 269 -0.7619 2.00000 270 -0.7541 2.00000 271 -0.7192 2.00000 272 -0.6807 2.00000 273 -0.6518 2.00000 274 -0.6482 2.00000 275 -0.6462 2.00000 276 -0.5713 2.00000 277 -0.5398 2.00000 278 -0.5036 2.00000 279 -0.3455 2.00000 280 -0.3324 2.00000 281 5.5549 0.00000 282 5.7175 0.00000 283 5.9861 0.00000 284 6.0299 0.00000 285 6.0740 0.00000 286 6.1953 0.00000 287 6.4728 0.00000 288 6.6659 0.00000 289 6.9989 0.00000 290 6.9992 0.00000 291 7.1386 0.00000 292 7.1499 0.00000 293 7.1744 0.00000 294 7.3496 0.00000 295 7.4052 0.00000 296 7.4054 0.00000 297 7.4107 0.00000 298 7.4555 0.00000 299 7.4688 0.00000 300 7.5497 0.00000 301 7.5810 0.00000 302 7.7063 0.00000 303 7.7653 0.00000 304 7.7754 0.00000 305 7.7964 0.00000 306 7.8155 0.00000 307 7.8316 0.00000 308 7.8408 0.00000 309 7.9421 0.00000 310 7.9740 0.00000 311 8.0031 0.00000 312 8.0292 0.00000 313 8.0700 0.00000 314 8.0702 0.00000 315 8.1005 0.00000 316 8.1029 0.00000 317 8.2021 0.00000 318 8.2171 0.00000 319 8.2187 0.00000 320 8.2472 0.00000 321 8.3009 0.00000 322 8.3305 0.00000 323 8.3487 0.00000 324 8.3728 0.00000 325 8.4745 0.00000 326 8.5017 0.00000 327 8.5159 0.00000 328 8.5356 0.00000 329 8.5379 0.00000 330 8.5611 0.00000 331 8.5614 0.00000 332 8.6322 0.00000 333 8.6592 0.00000 334 8.7223 0.00000 335 8.7405 0.00000 336 8.8013 0.00000 337 8.8157 0.00000 338 8.8164 0.00000 339 8.8897 0.00000 340 8.8952 0.00000 341 8.9024 0.00000 342 8.9162 0.00000 343 8.9424 0.00000 344 9.0476 0.00000 345 9.0540 0.00000 346 9.0831 0.00000 347 9.1429 0.00000 348 9.1586 0.00000 349 9.1895 0.00000 350 9.2234 0.00000 351 9.2304 0.00000 352 9.2823 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.126 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.126 -2.144 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.755 0.000 0.000 -16.508 0.000 0.000 -0.000 -0.001 0.000 -16.758 0.001 0.000 -16.511 0.001 -0.002 -0.002 0.000 0.001 -16.757 0.000 0.001 -16.510 -0.000 -0.000 -16.508 0.000 0.000 -16.258 0.000 0.000 -0.000 -0.001 0.000 -16.511 0.001 0.000 -16.261 0.001 -0.002 -0.002 0.000 0.001 -16.510 0.000 0.001 -16.260 0.000 0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.010 -0.033 0.000 0.010 0.033 0.000 0.000 0.001 -0.001 0.001 -0.007 0.215 0.000 0.066 0.022 0.000 -0.059 -0.005 0.000 0.000 -0.001 -0.001 -0.001 0.000 0.000 3.413 0.000 0.000 -1.377 0.000 0.000 0.035 0.002 0.000 0.000 0.000 -0.010 0.066 0.000 3.145 0.004 0.000 -1.151 0.007 0.000 0.000 0.030 -0.009 -0.002 -0.033 0.022 0.000 0.004 3.257 0.000 0.007 -1.250 0.000 0.000 -0.016 -0.009 -0.008 0.000 0.000 -1.377 0.000 0.000 1.352 0.000 0.000 -0.027 -0.002 0.000 0.000 0.000 0.010 -0.059 0.000 -1.151 0.007 0.000 1.167 -0.017 0.000 0.000 -0.025 0.011 0.002 0.033 -0.005 0.000 0.007 -1.250 0.000 -0.017 1.253 0.000 0.000 0.012 0.008 0.010 0.000 0.000 0.035 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.030 -0.016 0.000 -0.025 0.012 0.000 0.000 0.006 0.001 -0.001 -0.001 -0.001 0.000 -0.009 -0.009 0.000 0.011 0.008 0.000 0.000 0.001 0.002 0.000 0.001 -0.001 0.000 -0.002 -0.008 0.000 0.002 0.010 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994777 Edisp (eV): -12.70410 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.50658 1159.50658 1159.50658 Ewald -5464.71562 -8301.46997 -7274.09055 -0.00000 0.00000 407.97405 Hartree 5791.71881 3925.69119 4318.05265 -0.00003 0.00002 302.28606 E(xc) -2509.88024 -2514.63834 -2510.83088 0.00015 0.00003 1.17074 Local -8619.51174 -4126.57539 -5329.29817 0.00181 -0.00002 -699.02101 n-local -688.34737 -697.09577 -688.31103 -0.01369 0.00022 -2.00492 augment 157.62086 170.75171 155.81925 -0.00159 -0.00010 0.35605 Kinetic 10188.33786 10399.61824 10182.05912 0.06264 0.00257 -11.05579 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.59274 -14.90755 -13.95188 -0.00000 0.00000 0.31032 ------------------------------------------------------------------------------------- Total 1.13640 0.88071 -1.04491 0.00000 0.00000 0.01550 in kB 1.22262 0.94753 -1.12418 0.00000 0.00000 0.01668 external pressure = 0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1489.20 direct lattice vectors reciprocal lattice vectors 19.736872658 0.000000000 -0.214025496 0.050719561 -0.062806822 0.004885008 9.868436329 7.960918609 -0.107012748 0.000000000 0.125613644 0.000000000 -0.913806025 0.000000000 9.487771786 0.001144134 0.000000000 0.105509021 length of vectors 19.738033064 12.679657425 9.531676396 0.080876660 0.125613644 0.105515225 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.117E+03 -.303E-05 0.504E+02 0.116E+03 -.164E-10 -.507E+02 0.745E+00 0.000E+00 0.300E+00 -.962E-02 -.102E-05 0.194E-02 0.117E+03 0.303E-05 -.504E+02 -.116E+03 0.168E-10 0.507E+02 -.745E+00 0.000E+00 -.300E+00 0.962E-02 0.102E-05 -.194E-02 -.147E+03 -.329E-05 0.782E+02 0.147E+03 0.172E-11 -.779E+02 0.539E+00 0.000E+00 -.368E+00 0.266E-02 0.136E-05 -.386E-02 0.147E+03 0.329E-05 -.782E+02 -.147E+03 0.853E-13 0.779E+02 -.539E+00 0.000E+00 0.368E+00 -.266E-02 -.136E-05 0.386E-02 -.257E+02 -.731E+02 -.632E+02 0.253E+02 0.727E+02 0.637E+02 0.395E+00 0.410E+00 -.418E+00 -.144E-02 -.201E-02 -.308E-02 0.257E+02 -.731E+02 0.632E+02 -.253E+02 0.727E+02 -.637E+02 -.395E+00 0.410E+00 0.418E+00 0.144E-02 -.201E-02 0.308E-02 0.257E+02 0.731E+02 0.632E+02 -.253E+02 -.727E+02 -.637E+02 -.395E+00 -.410E+00 0.418E+00 0.144E-02 0.201E-02 0.308E-02 -.257E+02 0.731E+02 -.632E+02 0.253E+02 -.727E+02 0.637E+02 0.395E+00 -.410E+00 -.418E+00 -.144E-02 0.201E-02 -.308E-02 -.887E-12 -.737E-14 -.223E-11 0.307E-12 -.106E-12 -.436E-12 -.252E-27 0.000E+00 -.404E-27 0.290E-13 0.539E-12 0.607E-12 0.866E-14 0.950E-13 -.137E-13 0.539E-12 0.119E-12 0.184E-12 -.227E-27 0.000E+00 0.000E+00 -.377E-12 0.270E-12 0.165E-13 -.590E-13 -.526E-13 -.272E-13 0.174E-11 0.323E-11 -.147E-11 0.404E-27 0.000E+00 0.000E+00 0.415E-12 -.313E-12 -.389E-12 -.389E-12 -.494E-12 0.181E-11 0.210E-11 -.307E-11 -.686E-12 -.404E-27 0.000E+00 0.000E+00 0.181E-12 -.400E-12 -.286E-12 0.238E+01 -.233E+01 0.137E+01 -.236E+01 0.252E+01 -.165E+01 -.566E-02 -.183E+00 0.241E+00 0.157E-03 0.162E-02 0.133E-02 -.238E+01 -.233E+01 -.137E+01 0.236E+01 0.252E+01 0.165E+01 0.566E-02 -.183E+00 -.241E+00 -.156E-03 0.162E-02 -.133E-02 -.238E+01 0.233E+01 -.137E+01 0.236E+01 -.252E+01 0.165E+01 0.566E-02 0.183E+00 -.241E+00 -.157E-03 -.162E-02 -.133E-02 0.238E+01 0.233E+01 0.137E+01 -.236E+01 -.252E+01 -.165E+01 -.566E-02 0.183E+00 0.241E+00 0.156E-03 -.162E-02 0.133E-02 -.486E+02 -.191E+01 -.993E+01 0.474E+02 -.860E-01 0.101E+02 0.112E+01 0.197E+01 -.209E+00 -.547E-02 0.515E-02 -.122E-02 0.486E+02 -.191E+01 0.993E+01 -.474E+02 -.860E-01 -.101E+02 -.112E+01 0.197E+01 0.209E+00 0.547E-02 0.515E-02 0.122E-02 0.486E+02 0.191E+01 0.993E+01 -.474E+02 0.860E-01 -.101E+02 -.112E+01 -.197E+01 0.209E+00 0.547E-02 -.515E-02 0.122E-02 -.486E+02 0.191E+01 -.993E+01 0.474E+02 0.860E-01 0.101E+02 0.112E+01 -.197E+01 -.209E+00 -.547E-02 -.515E-02 -.122E-02 0.576E+02 -.124E+02 0.394E+01 -.601E+02 0.138E+02 -.404E+01 0.252E+01 -.142E+01 0.117E+00 -.149E-02 0.519E-02 -.221E-02 -.576E+02 -.124E+02 -.394E+01 0.601E+02 0.138E+02 0.404E+01 -.252E+01 -.142E+01 -.117E+00 0.149E-02 0.519E-02 0.221E-02 -.576E+02 0.124E+02 -.394E+01 0.601E+02 -.138E+02 0.404E+01 -.252E+01 0.142E+01 -.117E+00 0.149E-02 -.519E-02 0.221E-02 0.576E+02 0.124E+02 0.394E+01 -.601E+02 -.138E+02 -.404E+01 0.252E+01 0.142E+01 0.117E+00 -.149E-02 -.519E-02 -.221E-02 -.156E+02 0.162E-05 -.548E+02 0.153E+02 0.569E-11 0.550E+02 0.420E+00 0.000E+00 -.767E-01 0.343E-02 0.948E-06 -.121E-02 0.156E+02 -.162E-05 0.548E+02 -.153E+02 -.489E-11 -.550E+02 -.420E+00 0.000E+00 0.767E-01 -.343E-02 -.948E-06 0.121E-02 0.240E+02 0.909E-06 0.525E+02 -.245E+02 -.869E-11 -.530E+02 0.528E+00 0.000E+00 0.565E+00 0.204E-02 0.657E-06 0.349E-02 -.240E+02 -.909E-06 -.525E+02 0.245E+02 0.893E-11 0.530E+02 -.528E+00 0.000E+00 -.565E+00 -.204E-02 -.657E-06 -.349E-02 0.250E+02 -.815E+02 0.328E+02 -.254E+02 0.817E+02 -.333E+02 0.392E+00 -.875E-01 0.392E+00 -.359E-02 -.121E-03 0.332E-02 -.250E+02 -.815E+02 -.328E+02 0.254E+02 0.817E+02 0.333E+02 -.392E+00 -.875E-01 -.392E+00 0.359E-02 -.120E-03 -.332E-02 -.250E+02 0.815E+02 -.328E+02 0.254E+02 -.817E+02 0.333E+02 -.392E+00 0.875E-01 -.392E+00 0.359E-02 0.121E-03 -.332E-02 0.250E+02 0.815E+02 0.328E+02 -.254E+02 -.817E+02 -.333E+02 0.392E+00 0.875E-01 0.392E+00 -.359E-02 0.120E-03 0.332E-02 0.171E+02 -.230E+03 0.104E+03 -.268E+02 0.266E+03 -.124E+03 0.981E+01 -.354E+02 0.202E+02 0.107E-02 0.549E-02 -.246E-02 -.171E+02 -.230E+03 -.104E+03 0.268E+02 0.266E+03 0.124E+03 -.981E+01 -.354E+02 -.202E+02 -.107E-02 0.549E-02 0.246E-02 -.171E+02 0.230E+03 -.104E+03 0.268E+02 -.266E+03 0.124E+03 -.981E+01 0.354E+02 -.202E+02 -.107E-02 -.549E-02 0.246E-02 0.171E+02 0.230E+03 0.104E+03 -.268E+02 -.266E+03 -.124E+03 0.981E+01 0.354E+02 0.202E+02 0.107E-02 -.549E-02 -.246E-02 0.112E+02 0.218E+03 0.108E+03 -.189E+02 -.255E+03 -.130E+03 0.767E+01 0.368E+02 0.224E+02 -.311E-02 0.131E-02 -.658E-02 -.112E+02 0.218E+03 -.108E+03 0.189E+02 -.255E+03 0.130E+03 -.767E+01 0.368E+02 -.224E+02 0.311E-02 0.131E-02 0.658E-02 -.112E+02 -.218E+03 -.108E+03 0.189E+02 0.255E+03 0.130E+03 -.767E+01 -.368E+02 -.224E+02 0.311E-02 -.131E-02 0.658E-02 0.112E+02 -.218E+03 0.108E+03 -.189E+02 0.255E+03 -.130E+03 0.767E+01 -.368E+02 0.224E+02 -.311E-02 -.131E-02 -.658E-02 0.418E+02 0.104E+02 -.231E+03 -.564E+02 -.117E+02 0.272E+03 0.147E+02 0.134E+01 -.410E+02 -.741E-02 0.363E-02 0.107E-02 -.418E+02 0.104E+02 0.231E+03 0.564E+02 -.117E+02 -.272E+03 -.147E+02 0.134E+01 0.410E+02 0.741E-02 0.363E-02 -.107E-02 -.418E+02 -.104E+02 0.231E+03 0.564E+02 0.117E+02 -.272E+03 -.147E+02 -.134E+01 0.410E+02 0.741E-02 -.363E-02 -.107E-02 0.418E+02 -.104E+02 -.231E+03 -.564E+02 0.117E+02 0.272E+03 0.147E+02 -.134E+01 -.410E+02 -.741E-02 -.363E-02 0.107E-02 -.808E+01 -.200E+03 0.102E+03 -.532E+00 0.234E+03 -.119E+03 0.875E+01 -.343E+02 0.171E+02 -.204E-02 0.246E-02 -.827E-04 0.808E+01 -.200E+03 -.102E+03 0.532E+00 0.234E+03 0.119E+03 -.875E+01 -.343E+02 -.171E+02 0.204E-02 0.247E-02 0.826E-04 0.808E+01 0.200E+03 -.102E+03 0.532E+00 -.234E+03 0.119E+03 -.875E+01 0.343E+02 -.171E+02 0.204E-02 -.246E-02 0.827E-04 -.808E+01 0.200E+03 0.102E+03 -.532E+00 -.234E+03 -.119E+03 0.875E+01 0.343E+02 0.171E+02 -.204E-02 -.247E-02 -.826E-04 0.103E+01 0.183E+03 0.112E+03 -.114E+02 -.215E+03 -.129E+03 0.104E+02 0.317E+02 0.171E+02 0.399E-03 0.970E-02 -.105E-01 -.103E+01 0.183E+03 -.112E+03 0.114E+02 -.215E+03 0.129E+03 -.104E+02 0.317E+02 -.171E+02 -.398E-03 0.970E-02 0.105E-01 -.103E+01 -.183E+03 -.112E+03 0.114E+02 0.215E+03 0.129E+03 -.104E+02 -.317E+02 -.171E+02 -.399E-03 -.970E-02 0.105E-01 0.103E+01 -.183E+03 0.112E+03 -.114E+02 0.215E+03 -.129E+03 0.104E+02 -.317E+02 0.171E+02 0.398E-03 -.970E-02 -.105E-01 0.220E+02 -.251E+02 -.216E+03 -.350E+02 0.268E+02 0.255E+03 0.131E+02 -.165E+01 -.388E+02 0.614E-05 0.999E-02 -.757E-03 -.220E+02 -.251E+02 0.216E+03 0.350E+02 0.268E+02 -.255E+03 -.131E+02 -.165E+01 0.388E+02 -.523E-05 0.999E-02 0.757E-03 -.220E+02 0.251E+02 0.216E+03 0.350E+02 -.268E+02 -.255E+03 -.131E+02 0.165E+01 0.388E+02 -.614E-05 -.999E-02 0.757E-03 0.220E+02 0.251E+02 -.216E+03 -.350E+02 -.268E+02 0.255E+03 0.131E+02 0.165E+01 -.388E+02 0.523E-05 -.999E-02 -.757E-03 -.238E+03 -.516E+02 -.184E+02 0.278E+03 0.582E+02 0.235E+02 -.403E+02 -.654E+01 -.510E+01 -.317E-02 0.128E-02 0.212E-02 0.238E+03 -.516E+02 0.184E+02 -.278E+03 0.582E+02 -.235E+02 0.403E+02 -.654E+01 0.510E+01 0.317E-02 0.128E-02 -.212E-02 0.238E+03 0.516E+02 0.184E+02 -.278E+03 -.582E+02 -.235E+02 0.403E+02 0.654E+01 0.510E+01 0.317E-02 -.128E-02 -.212E-02 -.238E+03 0.516E+02 -.184E+02 0.278E+03 -.582E+02 0.235E+02 -.403E+02 0.654E+01 -.510E+01 -.317E-02 -.128E-02 0.212E-02 -.278E+03 0.176E+02 0.235E+01 0.325E+03 -.202E+02 -.103E+01 -.472E+02 0.269E+01 -.140E+01 -.396E-02 0.473E-02 -.300E-02 0.278E+03 0.176E+02 -.235E+01 -.325E+03 -.202E+02 0.103E+01 0.472E+02 0.269E+01 0.140E+01 0.396E-02 0.473E-02 0.300E-02 0.278E+03 -.176E+02 -.235E+01 -.325E+03 0.202E+02 0.103E+01 0.472E+02 -.269E+01 0.140E+01 0.396E-02 -.473E-02 0.300E-02 -.278E+03 -.176E+02 0.235E+01 0.325E+03 0.202E+02 -.103E+01 -.472E+02 -.269E+01 -.140E+01 -.396E-02 -.473E-02 -.300E-02 -.513E+01 -.507E-06 -.113E+03 -.156E+02 -.392E-11 0.844E+02 0.209E+02 -.271E-19 0.288E+02 0.791E-02 0.276E-06 -.139E-01 0.513E+01 0.507E-06 0.113E+03 0.156E+02 0.474E-11 -.844E+02 -.209E+02 0.271E-19 -.288E+02 -.791E-02 -.276E-06 0.139E-01 -.664E+01 0.765E-05 -.109E+03 0.520E+01 -.812E-11 0.754E+02 0.142E+01 0.000E+00 0.335E+02 -.507E-02 0.373E-07 -.386E-02 0.664E+01 -.765E-05 0.109E+03 -.520E+01 0.740E-11 -.754E+02 -.142E+01 0.000E+00 -.335E+02 0.507E-02 -.373E-07 0.386E-02 0.279E+02 0.508E+02 -.673E+01 -.333E+02 -.186E+02 -.233E+01 0.544E+01 -.322E+02 0.909E+01 0.206E-02 -.584E-03 -.526E-02 -.279E+02 0.508E+02 0.673E+01 0.333E+02 -.186E+02 0.233E+01 -.544E+01 -.322E+02 -.909E+01 -.206E-02 -.584E-03 0.526E-02 -.279E+02 -.508E+02 0.673E+01 0.333E+02 0.186E+02 0.233E+01 -.544E+01 0.322E+02 -.909E+01 -.206E-02 0.584E-03 0.526E-02 0.279E+02 -.508E+02 -.673E+01 -.333E+02 0.186E+02 -.233E+01 0.544E+01 0.322E+02 0.909E+01 0.206E-02 0.584E-03 -.526E-02 0.240E+02 -.115E+03 0.146E+03 -.622E+02 0.112E+03 -.158E+03 0.382E+02 0.335E+01 0.124E+02 0.346E-02 0.320E-02 -.420E-02 -.240E+02 -.115E+03 -.146E+03 0.622E+02 0.112E+03 0.158E+03 -.382E+02 0.335E+01 -.124E+02 -.346E-02 0.320E-02 0.420E-02 -.240E+02 0.115E+03 -.146E+03 0.622E+02 -.112E+03 0.158E+03 -.382E+02 -.335E+01 -.124E+02 -.346E-02 -.320E-02 0.420E-02 0.240E+02 0.115E+03 0.146E+03 -.622E+02 -.112E+03 -.158E+03 0.382E+02 -.335E+01 0.124E+02 0.346E-02 -.320E-02 -.420E-02 0.742E+01 0.796E+02 0.109E+03 -.410E+02 -.611E+02 -.119E+03 0.336E+02 -.184E+02 0.942E+01 0.360E-02 0.111E-01 0.143E-02 -.742E+01 0.796E+02 -.109E+03 0.410E+02 -.611E+02 0.119E+03 -.336E+02 -.184E+02 -.942E+01 -.360E-02 0.111E-01 -.143E-02 -.742E+01 -.796E+02 -.109E+03 0.410E+02 0.611E+02 0.119E+03 -.336E+02 0.184E+02 -.942E+01 -.360E-02 -.111E-01 -.143E-02 0.742E+01 -.796E+02 0.109E+03 -.410E+02 0.611E+02 -.119E+03 0.336E+02 0.184E+02 0.942E+01 0.360E-02 -.111E-01 0.143E-02 -.234E+02 0.259E+02 -.267E+02 0.452E+02 -.363E+01 0.390E+02 -.218E+02 -.223E+02 -.123E+02 0.404E-03 0.539E-02 0.849E-04 0.234E+02 0.259E+02 0.267E+02 -.452E+02 -.363E+01 -.390E+02 0.218E+02 -.223E+02 0.123E+02 -.404E-03 0.539E-02 -.850E-04 0.234E+02 -.259E+02 0.267E+02 -.452E+02 0.363E+01 -.390E+02 0.218E+02 0.223E+02 0.123E+02 -.404E-03 -.539E-02 -.849E-04 -.234E+02 -.259E+02 -.267E+02 0.452E+02 0.363E+01 0.390E+02 -.218E+02 0.223E+02 -.123E+02 0.404E-03 -.539E-02 0.850E-04 0.471E+02 -.754E-05 -.477E+02 -.763E+02 -.536E-11 0.251E+02 0.290E+02 0.000E+00 0.226E+02 -.657E-02 -.521E-06 0.130E-02 -.471E+02 0.754E-05 0.477E+02 0.763E+02 0.576E-11 -.251E+02 -.290E+02 0.000E+00 -.226E+02 0.657E-02 0.521E-06 -.130E-02 -.743E+02 -.348E-05 -.212E+02 0.821E+02 -.142E-11 0.213E+02 -.774E+01 0.000E+00 -.204E-01 0.174E-04 0.862E-07 -.744E-03 0.743E+02 0.348E-05 0.212E+02 -.821E+02 0.528E-12 -.213E+02 0.774E+01 0.000E+00 0.204E-01 -.174E-04 -.862E-07 0.744E-03 0.141E+02 0.560E-06 -.967E+02 -.162E+02 -.306E-12 0.105E+03 0.206E+01 0.000E+00 -.810E+01 -.259E-03 0.696E-07 0.670E-03 -.141E+02 -.560E-06 0.967E+02 0.162E+02 0.423E-12 -.105E+03 -.206E+01 0.000E+00 0.810E+01 0.259E-03 -.696E-07 -.670E-03 -.525E+02 0.200E-05 -.456E+02 0.594E+02 -.121E-11 0.492E+02 -.671E+01 0.000E+00 -.351E+01 -.142E-02 -.466E-07 -.102E-02 0.525E+02 -.200E-05 0.456E+02 -.594E+02 0.111E-11 -.492E+02 0.671E+01 0.000E+00 0.351E+01 0.142E-02 0.466E-07 0.102E-02 0.526E+02 0.494E-06 -.850E+02 -.585E+02 -.196E-11 0.914E+02 0.578E+01 0.000E+00 -.623E+01 -.186E-03 0.124E-07 -.899E-03 -.526E+02 -.494E-06 0.850E+02 0.585E+02 0.182E-11 -.914E+02 -.578E+01 0.000E+00 0.623E+01 0.186E-03 -.124E-07 0.899E-03 -.346E+02 0.269E+02 -.487E+02 0.389E+02 -.288E+02 0.538E+02 -.428E+01 0.184E+01 -.513E+01 0.584E-03 0.690E-04 -.248E-03 0.346E+02 0.269E+02 0.487E+02 -.389E+02 -.288E+02 -.538E+02 0.428E+01 0.184E+01 0.513E+01 -.584E-03 0.688E-04 0.248E-03 0.346E+02 -.269E+02 0.487E+02 -.389E+02 0.288E+02 -.538E+02 0.428E+01 -.184E+01 0.513E+01 -.584E-03 -.690E-04 0.248E-03 -.346E+02 -.269E+02 -.487E+02 0.389E+02 0.288E+02 0.538E+02 -.428E+01 -.184E+01 -.513E+01 0.584E-03 -.688E-04 -.248E-03 0.399E+02 0.645E+02 0.201E+02 -.440E+02 -.706E+02 -.223E+02 0.408E+01 0.610E+01 0.216E+01 0.408E-03 0.958E-03 0.233E-04 -.399E+02 0.645E+02 -.201E+02 0.440E+02 -.706E+02 0.223E+02 -.408E+01 0.610E+01 -.216E+01 -.407E-03 0.958E-03 -.232E-04 -.399E+02 -.645E+02 -.201E+02 0.440E+02 0.706E+02 0.223E+02 -.408E+01 -.610E+01 -.216E+01 -.408E-03 -.958E-03 -.233E-04 0.399E+02 -.645E+02 0.201E+02 -.440E+02 0.706E+02 -.223E+02 0.408E+01 -.610E+01 0.216E+01 0.407E-03 -.958E-03 0.232E-04 -.580E+02 -.169E+02 0.551E+02 0.646E+02 0.162E+02 -.598E+02 -.653E+01 0.827E+00 0.469E+01 -.644E-03 0.419E-03 0.467E-03 0.580E+02 -.169E+02 -.551E+02 -.646E+02 0.162E+02 0.598E+02 0.653E+01 0.827E+00 -.469E+01 0.644E-03 0.419E-03 -.467E-03 0.580E+02 0.169E+02 -.551E+02 -.646E+02 -.162E+02 0.598E+02 0.653E+01 -.827E+00 -.469E+01 0.644E-03 -.419E-03 -.467E-03 -.580E+02 0.169E+02 0.551E+02 0.646E+02 -.162E+02 -.598E+02 -.653E+01 -.827E+00 0.469E+01 -.644E-03 -.419E-03 0.467E-03 -.303E+02 -.438E+02 -.228E+02 0.328E+02 0.471E+02 0.295E+02 -.247E+01 -.323E+01 -.670E+01 0.317E-04 0.517E-03 0.995E-03 0.303E+02 -.438E+02 0.228E+02 -.328E+02 0.471E+02 -.295E+02 0.247E+01 -.323E+01 0.670E+01 -.316E-04 0.517E-03 -.995E-03 0.303E+02 0.438E+02 0.228E+02 -.328E+02 -.471E+02 -.295E+02 0.247E+01 0.323E+01 0.670E+01 -.317E-04 -.517E-03 -.995E-03 -.303E+02 0.438E+02 -.228E+02 0.328E+02 -.471E+02 0.295E+02 -.247E+01 0.323E+01 -.670E+01 0.316E-04 -.517E-03 0.995E-03 -.594E+02 0.297E+02 0.558E+02 0.656E+02 -.312E+02 -.612E+02 -.618E+01 0.138E+01 0.537E+01 -.116E-03 0.180E-02 0.906E-04 0.594E+02 0.297E+02 -.558E+02 -.656E+02 -.312E+02 0.612E+02 0.618E+01 0.138E+01 -.537E+01 0.116E-03 0.180E-02 -.906E-04 0.594E+02 -.297E+02 -.558E+02 -.656E+02 0.312E+02 0.612E+02 0.618E+01 -.138E+01 -.537E+01 0.116E-03 -.180E-02 -.906E-04 -.594E+02 -.297E+02 0.558E+02 0.656E+02 0.312E+02 -.612E+02 -.618E+01 -.138E+01 0.537E+01 -.116E-03 -.180E-02 0.906E-04 -.176E+02 0.499E+02 -.285E+02 0.190E+02 -.542E+02 0.352E+02 -.113E+01 0.434E+01 -.673E+01 0.425E-03 0.161E-02 -.412E-03 0.176E+02 0.499E+02 0.285E+02 -.190E+02 -.542E+02 -.352E+02 0.113E+01 0.434E+01 0.673E+01 -.424E-03 0.161E-02 0.412E-03 0.176E+02 -.499E+02 0.285E+02 -.190E+02 0.542E+02 -.352E+02 0.113E+01 -.434E+01 0.673E+01 -.425E-03 -.161E-02 0.412E-03 -.176E+02 -.499E+02 -.285E+02 0.190E+02 0.542E+02 0.352E+02 -.113E+01 -.434E+01 -.673E+01 0.424E-03 -.161E-02 -.412E-03 -.554E+01 0.794E+02 -.840E+00 0.632E+01 -.870E+02 -.237E-02 -.844E+00 0.764E+01 0.832E+00 0.411E-03 0.911E-03 0.263E-03 0.554E+01 0.794E+02 0.840E+00 -.632E+01 -.870E+02 0.237E-02 0.844E+00 0.764E+01 -.832E+00 -.411E-03 0.911E-03 -.263E-03 0.554E+01 -.794E+02 0.840E+00 -.632E+01 0.870E+02 0.237E-02 0.844E+00 -.764E+01 -.832E+00 -.411E-03 -.911E-03 -.263E-03 -.554E+01 -.794E+02 -.840E+00 0.632E+01 0.870E+02 -.237E-02 -.844E+00 -.764E+01 0.832E+00 0.411E-03 -.911E-03 0.263E-03 0.469E+02 -.113E+02 0.186E+02 -.539E+02 0.131E+02 -.221E+02 0.698E+01 -.177E+01 0.344E+01 -.685E-03 0.112E-02 0.186E-03 -.469E+02 -.113E+02 -.186E+02 0.539E+02 0.131E+02 0.221E+02 -.698E+01 -.177E+01 -.344E+01 0.685E-03 0.112E-02 -.186E-03 -.469E+02 0.113E+02 -.186E+02 0.539E+02 -.131E+02 0.221E+02 -.698E+01 0.177E+01 -.344E+01 0.685E-03 -.112E-02 -.186E-03 0.469E+02 0.113E+02 0.186E+02 -.539E+02 -.131E+02 -.221E+02 0.698E+01 0.177E+01 0.344E+01 -.685E-03 -.112E-02 0.186E-03 -.576E+02 -.499E-05 0.157E+02 0.648E+02 -.966E-12 -.181E+02 -.712E+01 0.000E+00 0.244E+01 -.816E-03 -.880E-07 -.146E-03 0.576E+02 0.499E-05 -.157E+02 -.648E+02 0.104E-11 0.181E+02 0.712E+01 0.000E+00 -.244E+01 0.816E-03 0.880E-07 0.146E-03 0.134E+02 -.526E-06 -.780E+02 -.137E+02 -.469E-12 0.861E+02 0.297E+00 0.000E+00 -.807E+01 -.926E-03 -.941E-07 0.389E-03 -.134E+02 0.526E-06 0.780E+02 0.137E+02 0.139E-11 -.861E+02 -.297E+00 0.000E+00 0.807E+01 0.926E-03 0.941E-07 -.389E-03 ----------------------------------------------------------------------------------------------- -.134E-10 -.243E-10 -.700E-10 0.924E-13 0.349E-12 0.341E-12 0.426E-13 0.266E-14 0.711E-14 -.103E-10 -.803E-11 0.876E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42060 0.00000 3.91108 -0.047028 0.000000 -0.002895 5.40247 0.00000 5.36266 0.047028 0.000000 0.002895 2.84153 0.00000 8.63130 0.068424 0.000000 -0.001752 15.98153 0.00000 0.64245 -0.068424 0.000000 0.001752 22.84339 4.90043 7.75642 -0.015758 0.009559 -0.005019 15.71655 4.90043 1.30331 0.015758 0.009559 0.005019 5.84811 3.06049 1.41032 0.015758 -0.009559 0.005019 12.97495 3.06049 7.86343 -0.015758 -0.009559 -0.005019 9.41153 0.00000 4.63687 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.47732 3.98046 4.69038 -0.000000 0.000000 -0.000000 14.34575 3.98046 4.58337 -0.000000 0.000000 -0.000000 19.53689 4.00433 2.16893 0.020810 -0.000764 -0.040463 19.02305 4.00433 6.89079 -0.020810 -0.000764 0.040463 9.15462 3.95659 6.99780 -0.020810 0.000764 0.040463 9.66845 3.95659 2.27594 0.020810 0.000764 -0.040463 21.19597 5.26026 4.68498 -0.028307 -0.025205 -0.031440 17.36397 5.26026 4.37474 0.028307 -0.025205 0.031440 7.49553 2.70066 4.48176 0.028307 0.025205 0.031440 11.32754 2.70066 4.79199 -0.028307 0.025205 -0.031440 16.91943 2.72442 9.19431 0.047983 -0.027241 0.000882 21.64051 2.72442 -0.13459 -0.047983 -0.027241 -0.000882 11.77207 5.23650 -0.02757 -0.047983 0.027241 -0.000882 7.05099 5.23650 9.30132 0.047983 0.027241 0.000882 3.85137 0.00000 2.38282 0.083298 0.000000 0.076872 14.97170 0.00000 6.89093 -0.083298 0.000000 -0.076872 2.10538 0.00000 5.51059 0.012680 0.000000 0.020943 16.71768 0.00000 3.76316 -0.012680 0.000000 -0.020943 23.27239 6.16942 1.07480 -0.006280 0.013399 -0.002066 15.28755 6.16942 7.98492 0.006280 0.013399 0.002066 5.41911 1.79149 8.09193 0.006280 -0.013399 0.002066 13.40395 1.79149 1.18181 -0.006280 -0.013399 -0.002066 20.27647 3.84594 8.48816 0.027639 0.042819 -0.046368 18.28347 3.84594 0.57157 -0.027639 0.042819 0.046368 8.41504 4.11498 0.67858 -0.027639 -0.042819 0.046368 10.40803 4.11498 8.59517 0.027639 -0.042819 -0.046368 20.81654 4.14691 3.79110 -0.030316 0.014527 0.007411 17.74340 4.14691 5.26862 0.030316 0.014527 -0.007411 7.87497 3.81401 5.37563 0.030316 -0.014527 -0.007411 10.94810 3.81401 3.89812 -0.030316 -0.014527 0.007411 20.59183 5.07863 6.01922 0.023450 -0.008572 -0.052960 17.96811 5.07863 3.04050 -0.023450 -0.008572 0.052960 8.09968 2.88229 3.14751 -0.023450 0.008572 0.052960 10.72339 2.88229 6.12623 0.023450 0.008572 -0.052960 20.75063 6.56154 4.07543 0.086569 -0.050314 0.019521 17.80931 6.56154 4.98429 -0.086569 -0.050314 -0.019521 7.94088 1.39938 5.09131 -0.086569 0.050314 -0.019521 10.88219 1.39938 4.18244 0.086569 0.050314 0.019521 20.19601 1.43480 8.77339 -0.010016 -0.022544 -0.044645 18.36393 1.43480 0.28633 0.010016 -0.022544 0.044645 8.49550 6.52612 0.39334 0.010016 0.022544 0.044645 10.32757 6.52612 8.88040 -0.010016 0.022544 -0.044645 21.09530 2.92587 1.23753 0.031258 0.014342 0.056884 17.46464 2.92587 7.82219 -0.031258 0.014342 -0.056884 7.59620 5.03505 7.92921 -0.031258 -0.014342 -0.056884 11.22686 5.03505 1.34454 0.031258 -0.014342 0.056884 22.68118 5.33827 4.81700 -0.096243 0.071385 -0.006323 15.87876 5.33827 4.24272 0.096243 0.071385 0.006323 6.01032 2.62265 4.34973 0.096243 -0.071385 0.006323 12.81275 2.62265 4.92401 -0.096243 -0.071385 -0.006323 3.37094 2.64592 0.10461 0.002127 0.058580 -0.037500 15.45212 2.64592 9.16914 -0.002127 0.058580 0.037500 25.32056 5.31500 9.06212 -0.002127 -0.058580 0.037500 13.23938 5.31500 -0.00240 0.002127 -0.058580 -0.037500 0.77154 0.00000 1.93996 0.225196 0.000000 0.125774 18.05152 0.00000 7.33378 -0.225196 0.000000 -0.125774 9.93997 0.00000 6.56816 -0.032774 0.000000 0.094420 8.88310 0.00000 2.70559 0.032774 0.000000 -0.094420 3.55505 2.69010 6.02258 0.015219 0.070264 0.005527 15.26802 2.69010 3.25117 -0.015219 0.070264 -0.005527 25.13645 5.27082 3.14415 -0.015219 -0.070264 -0.005527 13.42348 5.27082 5.91557 0.015219 -0.070264 0.005527 20.27523 5.81175 1.45982 -0.093960 -0.063722 -0.066327 18.28471 5.81175 7.59990 0.093960 -0.063722 0.066327 8.41627 2.14916 7.70691 0.093960 0.063722 0.066327 10.40680 2.14916 1.56683 -0.093960 0.063722 -0.066327 19.51887 2.14668 6.07687 0.015926 0.123225 0.041209 19.04106 2.14668 2.98285 -0.015926 0.123225 -0.041209 9.17263 5.81424 3.08987 -0.015926 -0.123225 -0.041209 9.65044 5.81424 6.18388 0.015926 -0.123225 0.041209 3.58267 2.98705 3.13124 0.006392 0.018279 0.032651 15.24040 2.98705 6.14250 -0.006392 0.018279 -0.032651 25.10884 4.97387 6.03549 -0.006392 -0.018279 -0.032651 13.45110 4.97387 3.02423 0.006392 -0.018279 0.032651 12.18150 0.00000 7.97476 -0.138848 0.000000 -0.048378 6.64157 0.00000 1.29899 0.138848 0.000000 0.048378 1.76183 0.00000 1.95509 -0.034978 0.000000 0.005237 17.06124 0.00000 7.31865 0.034978 0.000000 -0.005237 0.53640 0.00000 2.88660 -0.106703 0.000000 -0.074600 18.28667 0.00000 6.38714 0.106703 0.000000 0.074600 10.81461 0.00000 7.03987 0.195887 0.000000 -0.003808 8.00846 0.00000 2.23388 -0.195887 0.000000 0.003808 9.28434 0.00000 7.28259 -0.048671 0.000000 0.119973 9.53872 0.00000 1.99116 0.048671 0.000000 -0.119973 4.17230 2.39610 6.76311 -0.019795 -0.035974 0.013484 14.65076 2.39610 2.51064 0.019795 -0.035974 -0.013484 24.51920 5.56482 2.40363 0.019795 0.035974 -0.013484 14.04074 5.56482 6.65609 -0.019795 0.035974 0.013484 3.04191 1.88583 5.75348 -0.041899 0.028599 -0.002620 15.78115 1.88583 3.52027 0.041899 0.028599 0.002620 25.64959 6.07509 3.41325 0.041899 -0.028599 0.002620 12.91035 6.07509 5.64647 -0.041899 -0.028599 -0.002620 21.08238 5.71240 0.90773 0.079257 0.012217 0.009196 17.47756 5.71240 8.15199 -0.079257 0.012217 -0.009196 7.60912 2.24852 8.25900 -0.079257 -0.012217 -0.009196 11.21395 2.24852 1.01474 0.079257 -0.012217 0.009196 20.60683 6.21476 2.29966 -0.036303 0.069115 -0.014250 17.95311 6.21476 6.76006 0.036303 0.069115 0.014250 8.08467 1.74616 6.86707 0.036303 -0.069115 0.014250 10.73839 1.74616 2.40667 -0.036303 -0.069115 -0.014250 20.26187 1.97792 5.46515 0.003452 -0.022800 0.031303 18.29807 1.97792 3.59457 -0.003452 -0.022800 -0.031303 8.42963 5.98300 3.70158 -0.003452 0.022800 -0.031303 10.39344 5.98300 5.57216 0.003452 0.022800 0.031303 19.68143 1.61130 6.88577 0.192708 -0.028481 0.015014 18.87851 1.61130 2.17395 -0.192708 -0.028481 -0.015014 9.01007 6.34962 2.28097 -0.192708 0.028481 -0.015014 9.81300 6.34962 6.99278 0.192708 0.028481 0.015014 3.68252 2.00868 3.01991 -0.031432 0.021515 0.001563 15.14055 2.00868 6.25384 0.031432 0.021515 -0.001563 25.00899 5.95224 6.14683 0.031432 -0.021515 -0.001563 13.55095 5.95224 2.91289 -0.031432 -0.021515 0.001563 22.45454 3.19226 2.48848 0.019300 -0.009117 -0.026532 16.10540 3.19226 6.57124 -0.019300 -0.009117 0.026532 6.23696 4.76865 6.67826 -0.019300 0.009117 0.026532 12.58610 4.76865 2.59549 0.019300 0.009117 -0.026532 13.12773 0.00000 7.67990 0.029044 0.000000 -0.006736 5.69534 0.00000 1.59384 -0.029044 0.000000 0.006736 12.17116 0.00000 8.95765 -0.012560 0.000000 -0.065571 6.65191 0.00000 0.31610 0.012560 0.000000 0.065571 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8492805677 eV energy without entropy= -688.8492805677 energy(sigma->0) = -688.84928057 d Force = 0.2369250E-01[ 0.177E-01, 0.297E-01] d Energy = 0.2434691E-01-0.654E-03 d Force = 0.7672938E+00[ 0.880E+00, 0.654E+00] d Ewald = 0.5367606E+01-0.460E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024347 1 .order -0.024310 -0.030441 -0.018180 (g-gl).g = 0.766E-01 g.g = 0.896E-01 gl.gl = 0.954E-01 g(Force) = 0.888E-01 g(Stress)= 0.814E-03 ortho = 0.599E-03 gamma = 0.80317 trial = 0.33781 opt step = 0.83864 (harmonic = 0.83864) maximal distance =0.05494747 next E = -688.862721 (d E = -0.03779) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2797957E-01 (-0.1437901E+01) number of electron 560.0000013 magnetization augmentation part 35.1053475 magnetization free energy = -0.676117190115E+03 energy without entropy= -0.676117190115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2442273E-01 (-0.2999920E-01) number of electron 560.0000013 magnetization augmentation part 35.1346594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0614 1.0614 free energy = -0.676141612850E+03 energy without entropy= -0.676141612850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1325249E-02 (-0.6979797E-03) number of electron 560.0000013 magnetization augmentation part 35.1418308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4559 1.0444 1.8674 free energy = -0.676140287602E+03 energy without entropy= -0.676140287602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1988191E-03 (-0.3631344E-03) number of electron 560.0000013 magnetization augmentation part 35.1384578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4625 2.2662 1.0606 1.0606 free energy = -0.676140486421E+03 energy without entropy= -0.676140486421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.5195927E-04 (-0.6945664E-04) number of electron 560.0000013 magnetization augmentation part 35.1366197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 2.4536 1.1364 1.1364 0.8291 free energy = -0.676140538380E+03 energy without entropy= -0.676140538380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1457358E-04 (-0.9755667E-05) number of electron 560.0000013 magnetization augmentation part 35.1364299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3840 2.4064 1.2881 1.2881 0.9688 0.9688 free energy = -0.676140552953E+03 energy without entropy= -0.676140552953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) : 0.2187116E-05 (-0.1930060E-05) number of electron 560.0000013 magnetization augmentation part 35.1364299 magnetization free energy = -0.676140550766E+03 energy without entropy= -0.676140550766E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3727 2 -35.3727 3 -34.9636 4 -34.9636 5 -34.8388 6 -34.8388 7 -34.8388 8 -34.8388 9 -38.8159 10 -38.9769 11 -38.8273 12 -38.8273 13 -38.8771 14 -38.8771 15 -38.8771 16 -38.8771 17 -95.0258 18 -95.0258 19 -95.0258 20 -95.0258 21 -94.7118 22 -94.7118 23 -94.7118 24 -94.7118 25 -93.7014 26 -93.7014 27 -93.3103 28 -93.3103 29 -93.0520 30 -93.0520 31 -93.0520 32 -93.0520 33 -74.3082 34 -74.3082 35 -74.3082 36 -74.3082 37 -74.5179 38 -74.5179 39 -74.5179 40 -74.5179 41 -74.5110 42 -74.5110 43 -74.5110 44 -74.5110 45 -74.7025 46 -74.7025 47 -74.7025 48 -74.7025 49 -74.4620 50 -74.4620 51 -74.4620 52 -74.4620 53 -74.3480 54 -74.3480 55 -74.3480 56 -74.3480 57 -74.6312 58 -74.6312 59 -74.6312 60 -74.6312 61 -74.0507 62 -74.0507 63 -74.0507 64 -74.0507 65 -75.0768 66 -75.0768 67 -74.6550 68 -74.6550 69 -74.9026 70 -74.9026 71 -74.9026 72 -74.9026 73 -74.7940 74 -74.7940 75 -74.7940 76 -74.7940 77 -75.1337 78 -75.1337 79 -75.1337 80 -75.1337 81 -74.9312 82 -74.9312 83 -74.9312 84 -74.9312 85 -74.7426 86 -74.7426 87 -38.5340 88 -38.5340 89 -38.9321 90 -38.9321 91 -37.8742 92 -37.8742 93 -38.6936 94 -38.6936 95 -38.0364 96 -38.0364 97 -38.0364 98 -38.0364 99 -38.3932 100 -38.3932 101 -38.3932 102 -38.3932 103 -38.3210 104 -38.3210 105 -38.3210 106 -38.3210 107 -38.3571 108 -38.3571 109 -38.3571 110 -38.3571 111 -38.8397 112 -38.8397 113 -38.8397 114 -38.8397 115 -38.6476 116 -38.6476 117 -38.6476 118 -38.6476 119 -38.4705 120 -38.4705 121 -38.4705 122 -38.4705 123 -38.2276 124 -38.2276 125 -38.2276 126 -38.2276 127 -38.3185 128 -38.3185 129 -38.3592 130 -38.3592 E-fermi : -0.0604 XC(G=0): -8.6677 alpha+bet : -7.9188 Fermi energy: -0.0603822332 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0941 2.00000 2 -28.0941 2.00000 3 -27.7027 2.00000 4 -27.7026 2.00000 5 -27.5750 2.00000 6 -27.5750 2.00000 7 -27.5667 2.00000 8 -27.5666 2.00000 9 -23.4673 2.00000 10 -23.4568 2.00000 11 -23.4076 2.00000 12 -23.4037 2.00000 13 -23.1821 2.00000 14 -23.1761 2.00000 15 -23.1127 2.00000 16 -23.1077 2.00000 17 -19.9879 2.00000 18 -19.9423 2.00000 19 -19.8745 2.00000 20 -19.8219 2.00000 21 -19.7541 2.00000 22 -19.7216 2.00000 23 -19.7174 2.00000 24 -19.7073 2.00000 25 -19.6993 2.00000 26 -19.6645 2.00000 27 -19.6328 2.00000 28 -19.6265 2.00000 29 -19.6084 2.00000 30 -19.5904 2.00000 31 -19.5219 2.00000 32 -19.5117 2.00000 33 -19.5077 2.00000 34 -19.5061 2.00000 35 -19.4689 2.00000 36 -19.4631 2.00000 37 -19.2984 2.00000 38 -19.2617 2.00000 39 -19.2268 2.00000 40 -19.2215 2.00000 41 -19.2070 2.00000 42 -19.2012 2.00000 43 -19.1956 2.00000 44 -19.1929 2.00000 45 -19.1828 2.00000 46 -19.1770 2.00000 47 -19.1482 2.00000 48 -19.1225 2.00000 49 -19.1025 2.00000 50 -19.0843 2.00000 51 -19.0098 2.00000 52 -18.9749 2.00000 53 -18.9507 2.00000 54 -18.9470 2.00000 55 -18.9330 2.00000 56 -18.9168 2.00000 57 -18.8965 2.00000 58 -18.8913 2.00000 59 -18.8723 2.00000 60 -18.8537 2.00000 61 -18.8099 2.00000 62 -18.7802 2.00000 63 -13.3758 2.00000 64 -13.3740 2.00000 65 -12.9018 2.00000 66 -12.9000 2.00000 67 -12.8123 2.00000 68 -12.8102 2.00000 69 -12.6874 2.00000 70 -12.6828 2.00000 71 -11.6078 2.00000 72 -11.6076 2.00000 73 -11.5961 2.00000 74 -11.5944 2.00000 75 -11.5621 2.00000 76 -11.5620 2.00000 77 -11.2350 2.00000 78 -11.2340 2.00000 79 -11.2159 2.00000 80 -11.2097 2.00000 81 -11.1987 2.00000 82 -11.1979 2.00000 83 -11.1669 2.00000 84 -11.1589 2.00000 85 -11.1234 2.00000 86 -11.1179 2.00000 87 -11.0947 2.00000 88 -11.0901 2.00000 89 -11.0695 2.00000 90 -11.0650 2.00000 91 -11.0647 2.00000 92 -11.0621 2.00000 93 -11.0486 2.00000 94 -11.0478 2.00000 95 -9.5019 2.00000 96 -9.3283 2.00000 97 -9.3137 2.00000 98 -9.1250 2.00000 99 -9.1245 2.00000 100 -8.8713 2.00000 101 -8.8367 2.00000 102 -8.6796 2.00000 103 -8.0376 2.00000 104 -7.8960 2.00000 105 -7.8084 2.00000 106 -7.7257 2.00000 107 -7.7186 2.00000 108 -7.6783 2.00000 109 -7.5994 2.00000 110 -7.5733 2.00000 111 -7.5090 2.00000 112 -7.4691 2.00000 113 -7.4625 2.00000 114 -7.4317 2.00000 115 -7.4273 2.00000 116 -7.3959 2.00000 117 -7.3581 2.00000 118 -7.3452 2.00000 119 -7.3407 2.00000 120 -7.2986 2.00000 121 -7.2884 2.00000 122 -7.2792 2.00000 123 -7.2203 2.00000 124 -7.1091 2.00000 125 -7.0366 2.00000 126 -7.0300 2.00000 127 -6.9820 2.00000 128 -6.8944 2.00000 129 -6.8167 2.00000 130 -6.7872 2.00000 131 -6.6685 2.00000 132 -6.6622 2.00000 133 -6.6480 2.00000 134 -6.6178 2.00000 135 -6.5966 2.00000 136 -6.5184 2.00000 137 -6.4206 2.00000 138 -6.4192 2.00000 139 -6.3821 2.00000 140 -6.2622 2.00000 141 -6.2606 2.00000 142 -6.2217 2.00000 143 -6.1097 2.00000 144 -6.0965 2.00000 145 -5.9637 2.00000 146 -5.9636 2.00000 147 -5.7568 2.00000 148 -5.7109 2.00000 149 -5.3009 2.00000 150 -5.2551 2.00000 151 -5.0914 2.00000 152 -5.0489 2.00000 153 -4.9729 2.00000 154 -4.9650 2.00000 155 -4.8889 2.00000 156 -4.7906 2.00000 157 -4.7870 2.00000 158 -4.6461 2.00000 159 -4.5560 2.00000 160 -4.5019 2.00000 161 -4.4718 2.00000 162 -4.4325 2.00000 163 -4.3442 2.00000 164 -4.3395 2.00000 165 -4.3247 2.00000 166 -4.2934 2.00000 167 -4.1445 2.00000 168 -4.1433 2.00000 169 -3.7734 2.00000 170 -3.7511 2.00000 171 -3.7348 2.00000 172 -3.6515 2.00000 173 -3.6413 2.00000 174 -3.6096 2.00000 175 -3.5548 2.00000 176 -3.5234 2.00000 177 -3.5091 2.00000 178 -3.4983 2.00000 179 -3.4393 2.00000 180 -3.3891 2.00000 181 -3.3221 2.00000 182 -3.3105 2.00000 183 -3.3066 2.00000 184 -3.2967 2.00000 185 -3.2211 2.00000 186 -3.2148 2.00000 187 -3.1961 2.00000 188 -3.1631 2.00000 189 -3.1594 2.00000 190 -3.1448 2.00000 191 -3.0600 2.00000 192 -3.0034 2.00000 193 -2.9813 2.00000 194 -2.9595 2.00000 195 -2.9259 2.00000 196 -2.8647 2.00000 197 -2.8624 2.00000 198 -2.8386 2.00000 199 -2.8362 2.00000 200 -2.8000 2.00000 201 -2.7798 2.00000 202 -2.7176 2.00000 203 -2.6215 2.00000 204 -2.6185 2.00000 205 -2.5925 2.00000 206 -2.5837 2.00000 207 -2.5502 2.00000 208 -2.5322 2.00000 209 -2.4011 2.00000 210 -2.3814 2.00000 211 -2.2922 2.00000 212 -2.2481 2.00000 213 -2.2466 2.00000 214 -2.2441 2.00000 215 -2.1798 2.00000 216 -2.1733 2.00000 217 -2.1613 2.00000 218 -2.1215 2.00000 219 -2.0418 2.00000 220 -2.0038 2.00000 221 -1.9886 2.00000 222 -1.8794 2.00000 223 -1.8623 2.00000 224 -1.8357 2.00000 225 -1.7418 2.00000 226 -1.7402 2.00000 227 -1.7150 2.00000 228 -1.6735 2.00000 229 -1.5584 2.00000 230 -1.5540 2.00000 231 -1.5445 2.00000 232 -1.5049 2.00000 233 -1.4599 2.00000 234 -1.4538 2.00000 235 -1.4263 2.00000 236 -1.3589 2.00000 237 -1.3218 2.00000 238 -1.2965 2.00000 239 -1.2234 2.00000 240 -1.2231 2.00000 241 -1.2110 2.00000 242 -1.2032 2.00000 243 -1.1896 2.00000 244 -1.1746 2.00000 245 -1.1538 2.00000 246 -1.1354 2.00000 247 -1.1171 2.00000 248 -1.1148 2.00000 249 -1.0612 2.00000 250 -1.0581 2.00000 251 -1.0469 2.00000 252 -1.0271 2.00000 253 -1.0019 2.00000 254 -0.9682 2.00000 255 -0.9563 2.00000 256 -0.9463 2.00000 257 -0.9212 2.00000 258 -0.9113 2.00000 259 -0.9054 2.00000 260 -0.8775 2.00000 261 -0.8720 2.00000 262 -0.8617 2.00000 263 -0.8409 2.00000 264 -0.8191 2.00000 265 -0.8156 2.00000 266 -0.7890 2.00000 267 -0.7419 2.00000 268 -0.7358 2.00000 269 -0.7280 2.00000 270 -0.7273 2.00000 271 -0.6740 2.00000 272 -0.6682 2.00000 273 -0.6283 2.00000 274 -0.6256 2.00000 275 -0.5774 2.00000 276 -0.5653 2.00000 277 -0.5432 2.00000 278 -0.5161 2.00000 279 -0.3333 2.00000 280 -0.3218 2.00000 281 4.6932 0.00000 282 5.8497 0.00000 283 6.0495 0.00000 284 6.3835 0.00000 285 6.4647 0.00000 286 6.6043 0.00000 287 6.7068 0.00000 288 6.7090 0.00000 289 6.8808 0.00000 290 6.9632 0.00000 291 7.0712 0.00000 292 7.1225 0.00000 293 7.1334 0.00000 294 7.2148 0.00000 295 7.3013 0.00000 296 7.3069 0.00000 297 7.3429 0.00000 298 7.4701 0.00000 299 7.5235 0.00000 300 7.6397 0.00000 301 7.6681 0.00000 302 7.7154 0.00000 303 7.7543 0.00000 304 7.7618 0.00000 305 7.8293 0.00000 306 7.8536 0.00000 307 7.8830 0.00000 308 7.8948 0.00000 309 7.9266 0.00000 310 7.9995 0.00000 311 8.0063 0.00000 312 8.0297 0.00000 313 8.0736 0.00000 314 8.1308 0.00000 315 8.1405 0.00000 316 8.1817 0.00000 317 8.2041 0.00000 318 8.2121 0.00000 319 8.2194 0.00000 320 8.2312 0.00000 321 8.2864 0.00000 322 8.2909 0.00000 323 8.3073 0.00000 324 8.3619 0.00000 325 8.4522 0.00000 326 8.4554 0.00000 327 8.5172 0.00000 328 8.5257 0.00000 329 8.5744 0.00000 330 8.6177 0.00000 331 8.6452 0.00000 332 8.6706 0.00000 333 8.6720 0.00000 334 8.7435 0.00000 335 8.7554 0.00000 336 8.7707 0.00000 337 8.8046 0.00000 338 8.8049 0.00000 339 8.8635 0.00000 340 8.8696 0.00000 341 8.9340 0.00000 342 8.9369 0.00000 343 8.9815 0.00000 344 9.0139 0.00000 345 9.0574 0.00000 346 9.0755 0.00000 347 9.0836 0.00000 348 9.1139 0.00000 349 9.1451 0.00000 350 9.1683 0.00000 351 9.2104 0.00000 352 9.2901 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0941 2.00000 2 -28.0941 2.00000 3 -27.7027 2.00000 4 -27.7027 2.00000 5 -27.5750 2.00000 6 -27.5750 2.00000 7 -27.5667 2.00000 8 -27.5667 2.00000 9 -23.4664 2.00000 10 -23.4578 2.00000 11 -23.4085 2.00000 12 -23.4028 2.00000 13 -23.1827 2.00000 14 -23.1756 2.00000 15 -23.1121 2.00000 16 -23.1083 2.00000 17 -19.9878 2.00000 18 -19.9421 2.00000 19 -19.8748 2.00000 20 -19.8238 2.00000 21 -19.7465 2.00000 22 -19.7232 2.00000 23 -19.7123 2.00000 24 -19.7094 2.00000 25 -19.7009 2.00000 26 -19.6739 2.00000 27 -19.6340 2.00000 28 -19.6302 2.00000 29 -19.5995 2.00000 30 -19.5908 2.00000 31 -19.5199 2.00000 32 -19.5146 2.00000 33 -19.5096 2.00000 34 -19.5027 2.00000 35 -19.4660 2.00000 36 -19.4657 2.00000 37 -19.2953 2.00000 38 -19.2654 2.00000 39 -19.2276 2.00000 40 -19.2204 2.00000 41 -19.2163 2.00000 42 -19.1997 2.00000 43 -19.1955 2.00000 44 -19.1923 2.00000 45 -19.1817 2.00000 46 -19.1766 2.00000 47 -19.1404 2.00000 48 -19.1145 2.00000 49 -19.1077 2.00000 50 -19.0896 2.00000 51 -19.0090 2.00000 52 -18.9761 2.00000 53 -18.9507 2.00000 54 -18.9467 2.00000 55 -18.9338 2.00000 56 -18.9164 2.00000 57 -18.8959 2.00000 58 -18.8904 2.00000 59 -18.8736 2.00000 60 -18.8532 2.00000 61 -18.8095 2.00000 62 -18.7807 2.00000 63 -13.3749 2.00000 64 -13.3748 2.00000 65 -12.9014 2.00000 66 -12.9004 2.00000 67 -12.8116 2.00000 68 -12.8111 2.00000 69 -12.6851 2.00000 70 -12.6847 2.00000 71 -11.6079 2.00000 72 -11.6076 2.00000 73 -11.5956 2.00000 74 -11.5949 2.00000 75 -11.5621 2.00000 76 -11.5620 2.00000 77 -11.2345 2.00000 78 -11.2345 2.00000 79 -11.2142 2.00000 80 -11.2135 2.00000 81 -11.1979 2.00000 82 -11.1973 2.00000 83 -11.1630 2.00000 84 -11.1629 2.00000 85 -11.1207 2.00000 86 -11.1206 2.00000 87 -11.0923 2.00000 88 -11.0923 2.00000 89 -11.0681 2.00000 90 -11.0678 2.00000 91 -11.0629 2.00000 92 -11.0627 2.00000 93 -11.0483 2.00000 94 -11.0483 2.00000 95 -9.4916 2.00000 96 -9.3598 2.00000 97 -9.2969 2.00000 98 -9.1597 2.00000 99 -9.0531 2.00000 100 -8.9301 2.00000 101 -8.8086 2.00000 102 -8.6835 2.00000 103 -8.0302 2.00000 104 -7.8969 2.00000 105 -7.8414 2.00000 106 -7.7238 2.00000 107 -7.6914 2.00000 108 -7.6727 2.00000 109 -7.5901 2.00000 110 -7.5870 2.00000 111 -7.4869 2.00000 112 -7.4783 2.00000 113 -7.4508 2.00000 114 -7.4383 2.00000 115 -7.4092 2.00000 116 -7.4009 2.00000 117 -7.3780 2.00000 118 -7.3513 2.00000 119 -7.3298 2.00000 120 -7.3221 2.00000 121 -7.2724 2.00000 122 -7.2594 2.00000 123 -7.2089 2.00000 124 -7.1204 2.00000 125 -7.0646 2.00000 126 -7.0311 2.00000 127 -6.9907 2.00000 128 -6.9576 2.00000 129 -6.7674 2.00000 130 -6.7507 2.00000 131 -6.7089 2.00000 132 -6.6634 2.00000 133 -6.6291 2.00000 134 -6.6113 2.00000 135 -6.5694 2.00000 136 -6.5181 2.00000 137 -6.4531 2.00000 138 -6.4266 2.00000 139 -6.3659 2.00000 140 -6.2783 2.00000 141 -6.2504 2.00000 142 -6.2233 2.00000 143 -6.1034 2.00000 144 -6.1001 2.00000 145 -5.9728 2.00000 146 -5.9529 2.00000 147 -5.7449 2.00000 148 -5.7223 2.00000 149 -5.2835 2.00000 150 -5.2662 2.00000 151 -5.1122 2.00000 152 -5.0413 2.00000 153 -4.9811 2.00000 154 -4.9692 2.00000 155 -4.8391 2.00000 156 -4.8276 2.00000 157 -4.7274 2.00000 158 -4.7004 2.00000 159 -4.5529 2.00000 160 -4.5207 2.00000 161 -4.4305 2.00000 162 -4.4181 2.00000 163 -4.3610 2.00000 164 -4.3487 2.00000 165 -4.3149 2.00000 166 -4.3142 2.00000 167 -4.1531 2.00000 168 -4.1404 2.00000 169 -3.7872 2.00000 170 -3.7670 2.00000 171 -3.7097 2.00000 172 -3.6511 2.00000 173 -3.6257 2.00000 174 -3.5989 2.00000 175 -3.5830 2.00000 176 -3.5587 2.00000 177 -3.4909 2.00000 178 -3.4864 2.00000 179 -3.4341 2.00000 180 -3.4224 2.00000 181 -3.3228 2.00000 182 -3.3079 2.00000 183 -3.2897 2.00000 184 -3.2728 2.00000 185 -3.2169 2.00000 186 -3.2049 2.00000 187 -3.1994 2.00000 188 -3.1863 2.00000 189 -3.1559 2.00000 190 -3.1357 2.00000 191 -3.0671 2.00000 192 -2.9822 2.00000 193 -2.9808 2.00000 194 -2.9392 2.00000 195 -2.9324 2.00000 196 -2.9075 2.00000 197 -2.8947 2.00000 198 -2.8503 2.00000 199 -2.8147 2.00000 200 -2.7803 2.00000 201 -2.7466 2.00000 202 -2.7268 2.00000 203 -2.6190 2.00000 204 -2.6053 2.00000 205 -2.5907 2.00000 206 -2.5881 2.00000 207 -2.5492 2.00000 208 -2.5343 2.00000 209 -2.4084 2.00000 210 -2.3765 2.00000 211 -2.2821 2.00000 212 -2.2762 2.00000 213 -2.2196 2.00000 214 -2.2188 2.00000 215 -2.1946 2.00000 216 -2.1742 2.00000 217 -2.1713 2.00000 218 -2.1119 2.00000 219 -2.0963 2.00000 220 -2.0269 2.00000 221 -1.9179 2.00000 222 -1.8767 2.00000 223 -1.8652 2.00000 224 -1.8502 2.00000 225 -1.7483 2.00000 226 -1.7457 2.00000 227 -1.7047 2.00000 228 -1.6918 2.00000 229 -1.5541 2.00000 230 -1.5532 2.00000 231 -1.5389 2.00000 232 -1.4846 2.00000 233 -1.4834 2.00000 234 -1.4322 2.00000 235 -1.4007 2.00000 236 -1.3901 2.00000 237 -1.3242 2.00000 238 -1.2726 2.00000 239 -1.2356 2.00000 240 -1.2247 2.00000 241 -1.2156 2.00000 242 -1.2048 2.00000 243 -1.1850 2.00000 244 -1.1675 2.00000 245 -1.1530 2.00000 246 -1.1513 2.00000 247 -1.1247 2.00000 248 -1.1041 2.00000 249 -1.0716 2.00000 250 -1.0679 2.00000 251 -1.0285 2.00000 252 -1.0192 2.00000 253 -1.0074 2.00000 254 -0.9904 2.00000 255 -0.9616 2.00000 256 -0.9519 2.00000 257 -0.9275 2.00000 258 -0.9233 2.00000 259 -0.9156 2.00000 260 -0.8669 2.00000 261 -0.8575 2.00000 262 -0.8413 2.00000 263 -0.8329 2.00000 264 -0.8029 2.00000 265 -0.7892 2.00000 266 -0.7832 2.00000 267 -0.7717 2.00000 268 -0.7510 2.00000 269 -0.7410 2.00000 270 -0.7181 2.00000 271 -0.6829 2.00000 272 -0.6702 2.00000 273 -0.6499 2.00000 274 -0.6271 2.00000 275 -0.5843 2.00000 276 -0.5379 2.00000 277 -0.5377 2.00000 278 -0.5070 2.00000 279 -0.3405 2.00000 280 -0.3323 2.00000 281 5.0672 0.00000 282 5.2027 0.00000 283 6.1519 0.00000 284 6.2455 0.00000 285 6.5646 0.00000 286 6.6673 0.00000 287 6.6724 0.00000 288 6.7283 0.00000 289 6.9272 0.00000 290 6.9834 0.00000 291 7.1626 0.00000 292 7.1688 0.00000 293 7.2659 0.00000 294 7.2730 0.00000 295 7.3300 0.00000 296 7.3329 0.00000 297 7.3974 0.00000 298 7.5090 0.00000 299 7.5348 0.00000 300 7.5810 0.00000 301 7.6677 0.00000 302 7.6985 0.00000 303 7.7189 0.00000 304 7.7542 0.00000 305 7.7909 0.00000 306 7.8237 0.00000 307 7.8932 0.00000 308 7.8988 0.00000 309 7.9024 0.00000 310 7.9367 0.00000 311 7.9568 0.00000 312 8.0063 0.00000 313 8.0514 0.00000 314 8.1104 0.00000 315 8.1221 0.00000 316 8.1336 0.00000 317 8.1513 0.00000 318 8.1717 0.00000 319 8.2496 0.00000 320 8.2783 0.00000 321 8.3019 0.00000 322 8.3077 0.00000 323 8.3650 0.00000 324 8.4103 0.00000 325 8.4510 0.00000 326 8.4627 0.00000 327 8.4895 0.00000 328 8.5126 0.00000 329 8.5381 0.00000 330 8.5539 0.00000 331 8.5972 0.00000 332 8.6388 0.00000 333 8.6781 0.00000 334 8.6809 0.00000 335 8.7361 0.00000 336 8.7553 0.00000 337 8.7748 0.00000 338 8.8218 0.00000 339 8.8868 0.00000 340 8.9093 0.00000 341 8.9572 0.00000 342 8.9609 0.00000 343 8.9650 0.00000 344 9.0022 0.00000 345 9.0157 0.00000 346 9.0555 0.00000 347 9.1277 0.00000 348 9.1781 0.00000 349 9.1881 0.00000 350 9.2152 0.00000 351 9.2279 0.00000 352 9.2603 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0941 2.00000 2 -28.0941 2.00000 3 -27.7027 2.00000 4 -27.7026 2.00000 5 -27.5750 2.00000 6 -27.5750 2.00000 7 -27.5667 2.00000 8 -27.5666 2.00000 9 -23.4655 2.00000 10 -23.4586 2.00000 11 -23.4095 2.00000 12 -23.4019 2.00000 13 -23.1833 2.00000 14 -23.1750 2.00000 15 -23.1115 2.00000 16 -23.1090 2.00000 17 -19.9881 2.00000 18 -19.9423 2.00000 19 -19.8744 2.00000 20 -19.8223 2.00000 21 -19.7350 2.00000 22 -19.7229 2.00000 23 -19.7225 2.00000 24 -19.7193 2.00000 25 -19.7019 2.00000 26 -19.6635 2.00000 27 -19.6370 2.00000 28 -19.6349 2.00000 29 -19.5949 2.00000 30 -19.5920 2.00000 31 -19.5171 2.00000 32 -19.5170 2.00000 33 -19.5113 2.00000 34 -19.5006 2.00000 35 -19.4666 2.00000 36 -19.4652 2.00000 37 -19.2908 2.00000 38 -19.2684 2.00000 39 -19.2355 2.00000 40 -19.2214 2.00000 41 -19.2145 2.00000 42 -19.2004 2.00000 43 -19.1994 2.00000 44 -19.1907 2.00000 45 -19.1800 2.00000 46 -19.1743 2.00000 47 -19.1295 2.00000 48 -19.1106 2.00000 49 -19.1096 2.00000 50 -19.0987 2.00000 51 -19.0099 2.00000 52 -18.9760 2.00000 53 -18.9500 2.00000 54 -18.9472 2.00000 55 -18.9347 2.00000 56 -18.9156 2.00000 57 -18.8955 2.00000 58 -18.8897 2.00000 59 -18.8748 2.00000 60 -18.8528 2.00000 61 -18.8092 2.00000 62 -18.7811 2.00000 63 -13.3756 2.00000 64 -13.3741 2.00000 65 -12.9026 2.00000 66 -12.8992 2.00000 67 -12.8120 2.00000 68 -12.8104 2.00000 69 -12.6876 2.00000 70 -12.6823 2.00000 71 -11.6082 2.00000 72 -11.6074 2.00000 73 -11.5954 2.00000 74 -11.5951 2.00000 75 -11.5622 2.00000 76 -11.5619 2.00000 77 -11.2350 2.00000 78 -11.2340 2.00000 79 -11.2152 2.00000 80 -11.2109 2.00000 81 -11.1989 2.00000 82 -11.1981 2.00000 83 -11.1674 2.00000 84 -11.1582 2.00000 85 -11.1227 2.00000 86 -11.1193 2.00000 87 -11.0950 2.00000 88 -11.0897 2.00000 89 -11.0699 2.00000 90 -11.0645 2.00000 91 -11.0642 2.00000 92 -11.0627 2.00000 93 -11.0484 2.00000 94 -11.0482 2.00000 95 -9.5065 2.00000 96 -9.3169 2.00000 97 -9.2993 2.00000 98 -9.1468 2.00000 99 -9.0970 2.00000 100 -8.9089 2.00000 101 -8.8722 2.00000 102 -8.6280 2.00000 103 -8.0322 2.00000 104 -7.9029 2.00000 105 -7.8255 2.00000 106 -7.7347 2.00000 107 -7.7167 2.00000 108 -7.6665 2.00000 109 -7.6243 2.00000 110 -7.5389 2.00000 111 -7.4901 2.00000 112 -7.4617 2.00000 113 -7.4610 2.00000 114 -7.4278 2.00000 115 -7.4235 2.00000 116 -7.3861 2.00000 117 -7.3752 2.00000 118 -7.3428 2.00000 119 -7.3337 2.00000 120 -7.3064 2.00000 121 -7.2802 2.00000 122 -7.2685 2.00000 123 -7.2416 2.00000 124 -7.1304 2.00000 125 -7.0469 2.00000 126 -7.0188 2.00000 127 -6.9979 2.00000 128 -6.9164 2.00000 129 -6.8254 2.00000 130 -6.7999 2.00000 131 -6.6611 2.00000 132 -6.6489 2.00000 133 -6.6199 2.00000 134 -6.6054 2.00000 135 -6.5706 2.00000 136 -6.5253 2.00000 137 -6.4562 2.00000 138 -6.4286 2.00000 139 -6.3742 2.00000 140 -6.2760 2.00000 141 -6.2467 2.00000 142 -6.2176 2.00000 143 -6.1115 2.00000 144 -6.0951 2.00000 145 -5.9841 2.00000 146 -5.9384 2.00000 147 -5.7347 2.00000 148 -5.7339 2.00000 149 -5.3083 2.00000 150 -5.2185 2.00000 151 -5.1365 2.00000 152 -5.0381 2.00000 153 -4.9758 2.00000 154 -4.9754 2.00000 155 -4.8739 2.00000 156 -4.7923 2.00000 157 -4.7380 2.00000 158 -4.6703 2.00000 159 -4.5599 2.00000 160 -4.5371 2.00000 161 -4.4739 2.00000 162 -4.3620 2.00000 163 -4.3446 2.00000 164 -4.3403 2.00000 165 -4.3347 2.00000 166 -4.3326 2.00000 167 -4.1591 2.00000 168 -4.1374 2.00000 169 -3.8047 2.00000 170 -3.7398 2.00000 171 -3.7351 2.00000 172 -3.6512 2.00000 173 -3.6203 2.00000 174 -3.6189 2.00000 175 -3.5500 2.00000 176 -3.5309 2.00000 177 -3.5199 2.00000 178 -3.4699 2.00000 179 -3.4424 2.00000 180 -3.4266 2.00000 181 -3.3544 2.00000 182 -3.3008 2.00000 183 -3.2844 2.00000 184 -3.2702 2.00000 185 -3.2357 2.00000 186 -3.2000 2.00000 187 -3.1918 2.00000 188 -3.1778 2.00000 189 -3.1439 2.00000 190 -3.1378 2.00000 191 -3.0629 2.00000 192 -3.0128 2.00000 193 -2.9855 2.00000 194 -2.9531 2.00000 195 -2.8988 2.00000 196 -2.8958 2.00000 197 -2.8755 2.00000 198 -2.8468 2.00000 199 -2.8023 2.00000 200 -2.7743 2.00000 201 -2.7653 2.00000 202 -2.7182 2.00000 203 -2.6150 2.00000 204 -2.6061 2.00000 205 -2.5961 2.00000 206 -2.5846 2.00000 207 -2.5812 2.00000 208 -2.5167 2.00000 209 -2.4188 2.00000 210 -2.3739 2.00000 211 -2.3105 2.00000 212 -2.2448 2.00000 213 -2.2262 2.00000 214 -2.2194 2.00000 215 -2.1939 2.00000 216 -2.1856 2.00000 217 -2.1660 2.00000 218 -2.1119 2.00000 219 -2.0260 2.00000 220 -1.9999 2.00000 221 -1.9960 2.00000 222 -1.8860 2.00000 223 -1.8685 2.00000 224 -1.8366 2.00000 225 -1.7597 2.00000 226 -1.7383 2.00000 227 -1.7330 2.00000 228 -1.6813 2.00000 229 -1.5579 2.00000 230 -1.5422 2.00000 231 -1.5376 2.00000 232 -1.4913 2.00000 233 -1.4757 2.00000 234 -1.4344 2.00000 235 -1.3907 2.00000 236 -1.3843 2.00000 237 -1.3331 2.00000 238 -1.2671 2.00000 239 -1.2613 2.00000 240 -1.2368 2.00000 241 -1.2349 2.00000 242 -1.1800 2.00000 243 -1.1755 2.00000 244 -1.1737 2.00000 245 -1.1732 2.00000 246 -1.1274 2.00000 247 -1.1129 2.00000 248 -1.0909 2.00000 249 -1.0661 2.00000 250 -1.0652 2.00000 251 -1.0549 2.00000 252 -1.0108 2.00000 253 -1.0076 2.00000 254 -0.9785 2.00000 255 -0.9597 2.00000 256 -0.9530 2.00000 257 -0.9367 2.00000 258 -0.9255 2.00000 259 -0.9047 2.00000 260 -0.8846 2.00000 261 -0.8549 2.00000 262 -0.8546 2.00000 263 -0.8543 2.00000 264 -0.8107 2.00000 265 -0.7975 2.00000 266 -0.7693 2.00000 267 -0.7643 2.00000 268 -0.7389 2.00000 269 -0.7379 2.00000 270 -0.6973 2.00000 271 -0.6851 2.00000 272 -0.6654 2.00000 273 -0.6484 2.00000 274 -0.6441 2.00000 275 -0.5921 2.00000 276 -0.5501 2.00000 277 -0.5327 2.00000 278 -0.5005 2.00000 279 -0.3359 2.00000 280 -0.3302 2.00000 281 5.2743 0.00000 282 5.4279 0.00000 283 5.4650 0.00000 284 6.0376 0.00000 285 6.6161 0.00000 286 6.6762 0.00000 287 6.8537 0.00000 288 6.9500 0.00000 289 7.0146 0.00000 290 7.0779 0.00000 291 7.0946 0.00000 292 7.1905 0.00000 293 7.2988 0.00000 294 7.3196 0.00000 295 7.3867 0.00000 296 7.3926 0.00000 297 7.4150 0.00000 298 7.4262 0.00000 299 7.4694 0.00000 300 7.5535 0.00000 301 7.5691 0.00000 302 7.7450 0.00000 303 7.7826 0.00000 304 7.7983 0.00000 305 7.8046 0.00000 306 7.8316 0.00000 307 7.8527 0.00000 308 7.8877 0.00000 309 7.9384 0.00000 310 7.9542 0.00000 311 7.9739 0.00000 312 8.0120 0.00000 313 8.0250 0.00000 314 8.0628 0.00000 315 8.0712 0.00000 316 8.1286 0.00000 317 8.1578 0.00000 318 8.1579 0.00000 319 8.1788 0.00000 320 8.2147 0.00000 321 8.2613 0.00000 322 8.3111 0.00000 323 8.3872 0.00000 324 8.4291 0.00000 325 8.4335 0.00000 326 8.4716 0.00000 327 8.4896 0.00000 328 8.5040 0.00000 329 8.5175 0.00000 330 8.5738 0.00000 331 8.6451 0.00000 332 8.6615 0.00000 333 8.6851 0.00000 334 8.7020 0.00000 335 8.7539 0.00000 336 8.7690 0.00000 337 8.7905 0.00000 338 8.7919 0.00000 339 8.8616 0.00000 340 8.8691 0.00000 341 8.8909 0.00000 342 8.8933 0.00000 343 8.9189 0.00000 344 9.0250 0.00000 345 9.0405 0.00000 346 9.0515 0.00000 347 9.0910 0.00000 348 9.1540 0.00000 349 9.1933 0.00000 350 9.2000 0.00000 351 9.2104 0.00000 352 9.2613 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0941 2.00000 2 -28.0941 2.00000 3 -27.7027 2.00000 4 -27.7026 2.00000 5 -27.5750 2.00000 6 -27.5750 2.00000 7 -27.5668 2.00000 8 -27.5667 2.00000 9 -23.4669 2.00000 10 -23.4565 2.00000 11 -23.4074 2.00000 12 -23.4036 2.00000 13 -23.1825 2.00000 14 -23.1765 2.00000 15 -23.1128 2.00000 16 -23.1079 2.00000 17 -19.9883 2.00000 18 -19.9455 2.00000 19 -19.8915 2.00000 20 -19.8024 2.00000 21 -19.7453 2.00000 22 -19.7347 2.00000 23 -19.7172 2.00000 24 -19.6997 2.00000 25 -19.6923 2.00000 26 -19.6692 2.00000 27 -19.6301 2.00000 28 -19.6284 2.00000 29 -19.6269 2.00000 30 -19.5717 2.00000 31 -19.5191 2.00000 32 -19.5114 2.00000 33 -19.5111 2.00000 34 -19.5044 2.00000 35 -19.4686 2.00000 36 -19.4642 2.00000 37 -19.2951 2.00000 38 -19.2605 2.00000 39 -19.2274 2.00000 40 -19.2213 2.00000 41 -19.2039 2.00000 42 -19.2009 2.00000 43 -19.1940 2.00000 44 -19.1916 2.00000 45 -19.1825 2.00000 46 -19.1767 2.00000 47 -19.1444 2.00000 48 -19.1301 2.00000 49 -19.1028 2.00000 50 -19.0885 2.00000 51 -19.0091 2.00000 52 -18.9767 2.00000 53 -18.9529 2.00000 54 -18.9483 2.00000 55 -18.9330 2.00000 56 -18.9174 2.00000 57 -18.8987 2.00000 58 -18.8913 2.00000 59 -18.8723 2.00000 60 -18.8523 2.00000 61 -18.8102 2.00000 62 -18.7807 2.00000 63 -13.3785 2.00000 64 -13.3779 2.00000 65 -12.8972 2.00000 66 -12.8944 2.00000 67 -12.8116 2.00000 68 -12.8084 2.00000 69 -12.6881 2.00000 70 -12.6815 2.00000 71 -11.6086 2.00000 72 -11.6078 2.00000 73 -11.5965 2.00000 74 -11.5947 2.00000 75 -11.5648 2.00000 76 -11.5642 2.00000 77 -11.2360 2.00000 78 -11.2350 2.00000 79 -11.2161 2.00000 80 -11.2096 2.00000 81 -11.1986 2.00000 82 -11.1975 2.00000 83 -11.1687 2.00000 84 -11.1598 2.00000 85 -11.1233 2.00000 86 -11.1178 2.00000 87 -11.0948 2.00000 88 -11.0898 2.00000 89 -11.0684 2.00000 90 -11.0649 2.00000 91 -11.0643 2.00000 92 -11.0634 2.00000 93 -11.0484 2.00000 94 -11.0471 2.00000 95 -9.4525 2.00000 96 -9.2706 2.00000 97 -9.2596 2.00000 98 -9.1637 2.00000 99 -9.0748 2.00000 100 -8.9513 2.00000 101 -8.9058 2.00000 102 -8.7399 2.00000 103 -8.0269 2.00000 104 -7.9323 2.00000 105 -7.9313 2.00000 106 -7.7093 2.00000 107 -7.7090 2.00000 108 -7.6692 2.00000 109 -7.5586 2.00000 110 -7.5213 2.00000 111 -7.5208 2.00000 112 -7.4812 2.00000 113 -7.4609 2.00000 114 -7.4579 2.00000 115 -7.4489 2.00000 116 -7.4052 2.00000 117 -7.3719 2.00000 118 -7.3676 2.00000 119 -7.3191 2.00000 120 -7.2902 2.00000 121 -7.2422 2.00000 122 -7.2171 2.00000 123 -7.2168 2.00000 124 -7.1343 2.00000 125 -7.0992 2.00000 126 -6.9845 2.00000 127 -6.9262 2.00000 128 -6.9203 2.00000 129 -6.7910 2.00000 130 -6.7364 2.00000 131 -6.7143 2.00000 132 -6.6727 2.00000 133 -6.6055 2.00000 134 -6.6046 2.00000 135 -6.5834 2.00000 136 -6.5173 2.00000 137 -6.4069 2.00000 138 -6.3568 2.00000 139 -6.3545 2.00000 140 -6.3238 2.00000 141 -6.3024 2.00000 142 -6.1807 2.00000 143 -6.1648 2.00000 144 -6.1363 2.00000 145 -5.9659 2.00000 146 -5.9518 2.00000 147 -5.7486 2.00000 148 -5.7064 2.00000 149 -5.3086 2.00000 150 -5.2293 2.00000 151 -5.0566 2.00000 152 -5.0500 2.00000 153 -4.9632 2.00000 154 -4.9582 2.00000 155 -4.9179 2.00000 156 -4.8050 2.00000 157 -4.7662 2.00000 158 -4.6483 2.00000 159 -4.5017 2.00000 160 -4.4882 2.00000 161 -4.4563 2.00000 162 -4.4521 2.00000 163 -4.4004 2.00000 164 -4.3713 2.00000 165 -4.3297 2.00000 166 -4.3288 2.00000 167 -4.2100 2.00000 168 -4.1926 2.00000 169 -3.7898 2.00000 170 -3.7623 2.00000 171 -3.7539 2.00000 172 -3.6350 2.00000 173 -3.6312 2.00000 174 -3.5899 2.00000 175 -3.5030 2.00000 176 -3.4636 2.00000 177 -3.4265 2.00000 178 -3.3971 2.00000 179 -3.3783 2.00000 180 -3.3632 2.00000 181 -3.3594 2.00000 182 -3.2824 2.00000 183 -3.2661 2.00000 184 -3.2270 2.00000 185 -3.2069 2.00000 186 -3.1960 2.00000 187 -3.1803 2.00000 188 -3.1795 2.00000 189 -3.1449 2.00000 190 -3.1150 2.00000 191 -3.0946 2.00000 192 -3.0930 2.00000 193 -2.9951 2.00000 194 -2.9830 2.00000 195 -2.9761 2.00000 196 -2.9048 2.00000 197 -2.8984 2.00000 198 -2.8843 2.00000 199 -2.8622 2.00000 200 -2.8068 2.00000 201 -2.7769 2.00000 202 -2.6945 2.00000 203 -2.6551 2.00000 204 -2.6437 2.00000 205 -2.6361 2.00000 206 -2.6334 2.00000 207 -2.5856 2.00000 208 -2.5704 2.00000 209 -2.3904 2.00000 210 -2.3696 2.00000 211 -2.3154 2.00000 212 -2.2506 2.00000 213 -2.2329 2.00000 214 -2.2302 2.00000 215 -2.1978 2.00000 216 -2.1818 2.00000 217 -2.1396 2.00000 218 -2.0302 2.00000 219 -1.9870 2.00000 220 -1.9742 2.00000 221 -1.9215 2.00000 222 -1.8725 2.00000 223 -1.8629 2.00000 224 -1.8591 2.00000 225 -1.7341 2.00000 226 -1.7214 2.00000 227 -1.7212 2.00000 228 -1.7172 2.00000 229 -1.5330 2.00000 230 -1.5189 2.00000 231 -1.5170 2.00000 232 -1.4997 2.00000 233 -1.4895 2.00000 234 -1.4774 2.00000 235 -1.4279 2.00000 236 -1.4091 2.00000 237 -1.3210 2.00000 238 -1.2912 2.00000 239 -1.2509 2.00000 240 -1.2055 2.00000 241 -1.1996 2.00000 242 -1.1784 2.00000 243 -1.1773 2.00000 244 -1.1731 2.00000 245 -1.1615 2.00000 246 -1.1477 2.00000 247 -1.1138 2.00000 248 -1.1049 2.00000 249 -1.0435 2.00000 250 -1.0383 2.00000 251 -1.0339 2.00000 252 -1.0068 2.00000 253 -1.0023 2.00000 254 -0.9944 2.00000 255 -0.9660 2.00000 256 -0.9563 2.00000 257 -0.9374 2.00000 258 -0.9167 2.00000 259 -0.9167 2.00000 260 -0.9154 2.00000 261 -0.8815 2.00000 262 -0.8641 2.00000 263 -0.8531 2.00000 264 -0.8330 2.00000 265 -0.8261 2.00000 266 -0.7862 2.00000 267 -0.7497 2.00000 268 -0.7483 2.00000 269 -0.7430 2.00000 270 -0.7406 2.00000 271 -0.7143 2.00000 272 -0.6681 2.00000 273 -0.6384 2.00000 274 -0.6280 2.00000 275 -0.5932 2.00000 276 -0.5568 2.00000 277 -0.5462 2.00000 278 -0.5137 2.00000 279 -0.3387 2.00000 280 -0.3114 2.00000 281 5.2875 0.00000 282 5.4840 0.00000 283 6.2507 0.00000 284 6.2803 0.00000 285 6.3652 0.00000 286 6.5198 0.00000 287 6.7323 0.00000 288 6.8035 0.00000 289 6.8212 0.00000 290 6.8980 0.00000 291 7.0073 0.00000 292 7.0667 0.00000 293 7.0962 0.00000 294 7.1724 0.00000 295 7.2762 0.00000 296 7.2937 0.00000 297 7.3369 0.00000 298 7.3827 0.00000 299 7.3846 0.00000 300 7.5448 0.00000 301 7.6319 0.00000 302 7.6452 0.00000 303 7.7078 0.00000 304 7.8030 0.00000 305 7.8177 0.00000 306 7.8180 0.00000 307 7.8529 0.00000 308 7.8800 0.00000 309 7.9985 0.00000 310 8.0132 0.00000 311 8.0278 0.00000 312 8.0480 0.00000 313 8.0620 0.00000 314 8.0945 0.00000 315 8.1160 0.00000 316 8.1827 0.00000 317 8.2171 0.00000 318 8.2544 0.00000 319 8.2585 0.00000 320 8.2885 0.00000 321 8.3068 0.00000 322 8.3070 0.00000 323 8.4221 0.00000 324 8.4575 0.00000 325 8.4661 0.00000 326 8.4787 0.00000 327 8.4933 0.00000 328 8.5862 0.00000 329 8.6187 0.00000 330 8.6478 0.00000 331 8.6680 0.00000 332 8.7081 0.00000 333 8.7721 0.00000 334 8.7800 0.00000 335 8.8211 0.00000 336 8.8250 0.00000 337 8.8610 0.00000 338 8.8639 0.00000 339 8.8685 0.00000 340 8.9104 0.00000 341 8.9294 0.00000 342 8.9382 0.00000 343 8.9523 0.00000 344 8.9694 0.00000 345 9.0176 0.00000 346 9.0703 0.00000 347 9.0720 0.00000 348 9.0813 0.00000 349 9.1149 0.00000 350 9.1617 0.00000 351 9.1868 0.00000 352 9.2335 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0941 2.00000 2 -28.0941 2.00000 3 -27.7027 2.00000 4 -27.7027 2.00000 5 -27.5750 2.00000 6 -27.5750 2.00000 7 -27.5667 2.00000 8 -27.5667 2.00000 9 -23.4661 2.00000 10 -23.4574 2.00000 11 -23.4084 2.00000 12 -23.4026 2.00000 13 -23.1831 2.00000 14 -23.1760 2.00000 15 -23.1123 2.00000 16 -23.1085 2.00000 17 -19.9884 2.00000 18 -19.9456 2.00000 19 -19.8915 2.00000 20 -19.8036 2.00000 21 -19.7382 2.00000 22 -19.7287 2.00000 23 -19.7205 2.00000 24 -19.7060 2.00000 25 -19.6939 2.00000 26 -19.6736 2.00000 27 -19.6392 2.00000 28 -19.6301 2.00000 29 -19.6125 2.00000 30 -19.5737 2.00000 31 -19.5180 2.00000 32 -19.5155 2.00000 33 -19.5117 2.00000 34 -19.5004 2.00000 35 -19.4665 2.00000 36 -19.4656 2.00000 37 -19.2911 2.00000 38 -19.2654 2.00000 39 -19.2277 2.00000 40 -19.2203 2.00000 41 -19.2128 2.00000 42 -19.1998 2.00000 43 -19.1959 2.00000 44 -19.1904 2.00000 45 -19.1810 2.00000 46 -19.1758 2.00000 47 -19.1382 2.00000 48 -19.1208 2.00000 49 -19.1073 2.00000 50 -19.0940 2.00000 51 -19.0105 2.00000 52 -18.9761 2.00000 53 -18.9531 2.00000 54 -18.9483 2.00000 55 -18.9338 2.00000 56 -18.9169 2.00000 57 -18.8969 2.00000 58 -18.8921 2.00000 59 -18.8735 2.00000 60 -18.8521 2.00000 61 -18.8098 2.00000 62 -18.7812 2.00000 63 -13.3783 2.00000 64 -13.3780 2.00000 65 -12.8962 2.00000 66 -12.8954 2.00000 67 -12.8102 2.00000 68 -12.8100 2.00000 69 -12.6847 2.00000 70 -12.6846 2.00000 71 -11.6084 2.00000 72 -11.6082 2.00000 73 -11.5959 2.00000 74 -11.5952 2.00000 75 -11.5646 2.00000 76 -11.5644 2.00000 77 -11.2356 2.00000 78 -11.2354 2.00000 79 -11.2142 2.00000 80 -11.2134 2.00000 81 -11.1978 2.00000 82 -11.1972 2.00000 83 -11.1643 2.00000 84 -11.1642 2.00000 85 -11.1206 2.00000 86 -11.1205 2.00000 87 -11.0923 2.00000 88 -11.0921 2.00000 89 -11.0672 2.00000 90 -11.0670 2.00000 91 -11.0635 2.00000 92 -11.0635 2.00000 93 -11.0478 2.00000 94 -11.0477 2.00000 95 -9.4552 2.00000 96 -9.2680 2.00000 97 -9.2543 2.00000 98 -9.1554 2.00000 99 -9.0802 2.00000 100 -8.9608 2.00000 101 -8.9101 2.00000 102 -8.7337 2.00000 103 -8.0274 2.00000 104 -7.9329 2.00000 105 -7.9304 2.00000 106 -7.7189 2.00000 107 -7.7097 2.00000 108 -7.6423 2.00000 109 -7.5804 2.00000 110 -7.5478 2.00000 111 -7.5235 2.00000 112 -7.4817 2.00000 113 -7.4628 2.00000 114 -7.4473 2.00000 115 -7.4125 2.00000 116 -7.4047 2.00000 117 -7.3846 2.00000 118 -7.3480 2.00000 119 -7.3222 2.00000 120 -7.2814 2.00000 121 -7.2484 2.00000 122 -7.2197 2.00000 123 -7.2140 2.00000 124 -7.1431 2.00000 125 -7.1156 2.00000 126 -6.9764 2.00000 127 -6.9274 2.00000 128 -6.9053 2.00000 129 -6.7811 2.00000 130 -6.7674 2.00000 131 -6.7223 2.00000 132 -6.6915 2.00000 133 -6.5903 2.00000 134 -6.5903 2.00000 135 -6.5821 2.00000 136 -6.5350 2.00000 137 -6.3904 2.00000 138 -6.3660 2.00000 139 -6.3243 2.00000 140 -6.3212 2.00000 141 -6.3188 2.00000 142 -6.1808 2.00000 143 -6.1569 2.00000 144 -6.1506 2.00000 145 -5.9654 2.00000 146 -5.9514 2.00000 147 -5.7357 2.00000 148 -5.7189 2.00000 149 -5.2798 2.00000 150 -5.2451 2.00000 151 -5.0778 2.00000 152 -5.0462 2.00000 153 -4.9703 2.00000 154 -4.9643 2.00000 155 -4.8646 2.00000 156 -4.8586 2.00000 157 -4.7135 2.00000 158 -4.6960 2.00000 159 -4.4987 2.00000 160 -4.4812 2.00000 161 -4.4507 2.00000 162 -4.4371 2.00000 163 -4.3920 2.00000 164 -4.3845 2.00000 165 -4.3480 2.00000 166 -4.3337 2.00000 167 -4.2157 2.00000 168 -4.1911 2.00000 169 -3.7978 2.00000 170 -3.7619 2.00000 171 -3.7376 2.00000 172 -3.6431 2.00000 173 -3.6196 2.00000 174 -3.5931 2.00000 175 -3.5100 2.00000 176 -3.4524 2.00000 177 -3.4194 2.00000 178 -3.4049 2.00000 179 -3.3773 2.00000 180 -3.3764 2.00000 181 -3.3560 2.00000 182 -3.2796 2.00000 183 -3.2756 2.00000 184 -3.2413 2.00000 185 -3.2145 2.00000 186 -3.1831 2.00000 187 -3.1791 2.00000 188 -3.1612 2.00000 189 -3.1393 2.00000 190 -3.1136 2.00000 191 -3.1026 2.00000 192 -3.0766 2.00000 193 -3.0101 2.00000 194 -2.9642 2.00000 195 -2.9577 2.00000 196 -2.9238 2.00000 197 -2.8788 2.00000 198 -2.8673 2.00000 199 -2.8311 2.00000 200 -2.8159 2.00000 201 -2.7768 2.00000 202 -2.7698 2.00000 203 -2.6574 2.00000 204 -2.6540 2.00000 205 -2.6287 2.00000 206 -2.6116 2.00000 207 -2.5896 2.00000 208 -2.5815 2.00000 209 -2.3833 2.00000 210 -2.3607 2.00000 211 -2.3091 2.00000 212 -2.2576 2.00000 213 -2.2369 2.00000 214 -2.2307 2.00000 215 -2.1852 2.00000 216 -2.1721 2.00000 217 -2.1500 2.00000 218 -2.0449 2.00000 219 -1.9863 2.00000 220 -1.9752 2.00000 221 -1.9174 2.00000 222 -1.8923 2.00000 223 -1.8649 2.00000 224 -1.8472 2.00000 225 -1.7416 2.00000 226 -1.7299 2.00000 227 -1.7284 2.00000 228 -1.7194 2.00000 229 -1.5212 2.00000 230 -1.5208 2.00000 231 -1.5142 2.00000 232 -1.5047 2.00000 233 -1.4806 2.00000 234 -1.4755 2.00000 235 -1.4229 2.00000 236 -1.3841 2.00000 237 -1.3220 2.00000 238 -1.3079 2.00000 239 -1.2390 2.00000 240 -1.2082 2.00000 241 -1.2053 2.00000 242 -1.2027 2.00000 243 -1.1766 2.00000 244 -1.1721 2.00000 245 -1.1657 2.00000 246 -1.1428 2.00000 247 -1.1314 2.00000 248 -1.0733 2.00000 249 -1.0557 2.00000 250 -1.0336 2.00000 251 -1.0322 2.00000 252 -1.0251 2.00000 253 -1.0076 2.00000 254 -0.9926 2.00000 255 -0.9770 2.00000 256 -0.9664 2.00000 257 -0.9527 2.00000 258 -0.9050 2.00000 259 -0.8990 2.00000 260 -0.8853 2.00000 261 -0.8690 2.00000 262 -0.8539 2.00000 263 -0.8443 2.00000 264 -0.8286 2.00000 265 -0.7958 2.00000 266 -0.7926 2.00000 267 -0.7774 2.00000 268 -0.7622 2.00000 269 -0.7431 2.00000 270 -0.7401 2.00000 271 -0.7109 2.00000 272 -0.6769 2.00000 273 -0.6587 2.00000 274 -0.6291 2.00000 275 -0.6089 2.00000 276 -0.5407 2.00000 277 -0.5398 2.00000 278 -0.5009 2.00000 279 -0.3362 2.00000 280 -0.3294 2.00000 281 5.4655 0.00000 282 5.7369 0.00000 283 5.8228 0.00000 284 5.9077 0.00000 285 6.4423 0.00000 286 6.4869 0.00000 287 6.6769 0.00000 288 6.8066 0.00000 289 6.8661 0.00000 290 6.9523 0.00000 291 7.0615 0.00000 292 7.1031 0.00000 293 7.2097 0.00000 294 7.2431 0.00000 295 7.2750 0.00000 296 7.3143 0.00000 297 7.3898 0.00000 298 7.4599 0.00000 299 7.4967 0.00000 300 7.5745 0.00000 301 7.6193 0.00000 302 7.6503 0.00000 303 7.6553 0.00000 304 7.7969 0.00000 305 7.8230 0.00000 306 7.8500 0.00000 307 7.8676 0.00000 308 7.9038 0.00000 309 7.9462 0.00000 310 7.9732 0.00000 311 7.9918 0.00000 312 8.0361 0.00000 313 8.0619 0.00000 314 8.0793 0.00000 315 8.1520 0.00000 316 8.1710 0.00000 317 8.1790 0.00000 318 8.2078 0.00000 319 8.2098 0.00000 320 8.2558 0.00000 321 8.3815 0.00000 322 8.3907 0.00000 323 8.4166 0.00000 324 8.4180 0.00000 325 8.4469 0.00000 326 8.4834 0.00000 327 8.5197 0.00000 328 8.5401 0.00000 329 8.5650 0.00000 330 8.5692 0.00000 331 8.6421 0.00000 332 8.6756 0.00000 333 8.6886 0.00000 334 8.7375 0.00000 335 8.7785 0.00000 336 8.7846 0.00000 337 8.8126 0.00000 338 8.8216 0.00000 339 8.8530 0.00000 340 8.9245 0.00000 341 8.9268 0.00000 342 8.9722 0.00000 343 9.0200 0.00000 344 9.0512 0.00000 345 9.0561 0.00000 346 9.0896 0.00000 347 9.1399 0.00000 348 9.1440 0.00000 349 9.1564 0.00000 350 9.2119 0.00000 351 9.2443 0.00000 352 9.2752 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0941 2.00000 2 -28.0941 2.00000 3 -27.7027 2.00000 4 -27.7026 2.00000 5 -27.5750 2.00000 6 -27.5750 2.00000 7 -27.5668 2.00000 8 -27.5667 2.00000 9 -23.4652 2.00000 10 -23.4583 2.00000 11 -23.4094 2.00000 12 -23.4017 2.00000 13 -23.1837 2.00000 14 -23.1754 2.00000 15 -23.1117 2.00000 16 -23.1091 2.00000 17 -19.9888 2.00000 18 -19.9456 2.00000 19 -19.8909 2.00000 20 -19.8019 2.00000 21 -19.7355 2.00000 22 -19.7232 2.00000 23 -19.7228 2.00000 24 -19.7190 2.00000 25 -19.6947 2.00000 26 -19.6633 2.00000 27 -19.6436 2.00000 28 -19.6312 2.00000 29 -19.6116 2.00000 30 -19.5754 2.00000 31 -19.5183 2.00000 32 -19.5173 2.00000 33 -19.5117 2.00000 34 -19.4974 2.00000 35 -19.4665 2.00000 36 -19.4650 2.00000 37 -19.2862 2.00000 38 -19.2683 2.00000 39 -19.2362 2.00000 40 -19.2179 2.00000 41 -19.2137 2.00000 42 -19.2005 2.00000 43 -19.1987 2.00000 44 -19.1902 2.00000 45 -19.1772 2.00000 46 -19.1758 2.00000 47 -19.1268 2.00000 48 -19.1189 2.00000 49 -19.1082 2.00000 50 -19.1015 2.00000 51 -19.0097 2.00000 52 -18.9776 2.00000 53 -18.9534 2.00000 54 -18.9483 2.00000 55 -18.9348 2.00000 56 -18.9162 2.00000 57 -18.8950 2.00000 58 -18.8925 2.00000 59 -18.8745 2.00000 60 -18.8518 2.00000 61 -18.8094 2.00000 62 -18.7816 2.00000 63 -13.3787 2.00000 64 -13.3776 2.00000 65 -12.8964 2.00000 66 -12.8953 2.00000 67 -12.8110 2.00000 68 -12.8088 2.00000 69 -12.6880 2.00000 70 -12.6813 2.00000 71 -11.6084 2.00000 72 -11.6084 2.00000 73 -11.5972 2.00000 74 -11.5940 2.00000 75 -11.5647 2.00000 76 -11.5644 2.00000 77 -11.2361 2.00000 78 -11.2349 2.00000 79 -11.2155 2.00000 80 -11.2107 2.00000 81 -11.1985 2.00000 82 -11.1980 2.00000 83 -11.1694 2.00000 84 -11.1590 2.00000 85 -11.1227 2.00000 86 -11.1192 2.00000 87 -11.0952 2.00000 88 -11.0894 2.00000 89 -11.0686 2.00000 90 -11.0647 2.00000 91 -11.0640 2.00000 92 -11.0638 2.00000 93 -11.0483 2.00000 94 -11.0472 2.00000 95 -9.4574 2.00000 96 -9.2624 2.00000 97 -9.2521 2.00000 98 -9.1459 2.00000 99 -9.0879 2.00000 100 -8.9665 2.00000 101 -8.9171 2.00000 102 -8.7277 2.00000 103 -8.0282 2.00000 104 -7.9346 2.00000 105 -7.9291 2.00000 106 -7.7284 2.00000 107 -7.6951 2.00000 108 -7.6409 2.00000 109 -7.6112 2.00000 110 -7.5337 2.00000 111 -7.5231 2.00000 112 -7.4528 2.00000 113 -7.4496 2.00000 114 -7.4436 2.00000 115 -7.4359 2.00000 116 -7.4297 2.00000 117 -7.3518 2.00000 118 -7.3364 2.00000 119 -7.3253 2.00000 120 -7.2992 2.00000 121 -7.2539 2.00000 122 -7.2249 2.00000 123 -7.2111 2.00000 124 -7.1662 2.00000 125 -7.0985 2.00000 126 -6.9699 2.00000 127 -6.9124 2.00000 128 -6.8850 2.00000 129 -6.8042 2.00000 130 -6.7957 2.00000 131 -6.7157 2.00000 132 -6.6670 2.00000 133 -6.6353 2.00000 134 -6.6323 2.00000 135 -6.5496 2.00000 136 -6.5085 2.00000 137 -6.3730 2.00000 138 -6.3641 2.00000 139 -6.3310 2.00000 140 -6.3232 2.00000 141 -6.3162 2.00000 142 -6.1792 2.00000 143 -6.1757 2.00000 144 -6.1363 2.00000 145 -5.9803 2.00000 146 -5.9330 2.00000 147 -5.7329 2.00000 148 -5.7265 2.00000 149 -5.2937 2.00000 150 -5.1919 2.00000 151 -5.1133 2.00000 152 -5.0402 2.00000 153 -4.9755 2.00000 154 -4.9623 2.00000 155 -4.8907 2.00000 156 -4.8458 2.00000 157 -4.7535 2.00000 158 -4.6437 2.00000 159 -4.5090 2.00000 160 -4.4672 2.00000 161 -4.4639 2.00000 162 -4.4234 2.00000 163 -4.4200 2.00000 164 -4.3660 2.00000 165 -4.3484 2.00000 166 -4.3422 2.00000 167 -4.2137 2.00000 168 -4.1978 2.00000 169 -3.7936 2.00000 170 -3.7611 2.00000 171 -3.7539 2.00000 172 -3.6617 2.00000 173 -3.5846 2.00000 174 -3.5845 2.00000 175 -3.5003 2.00000 176 -3.4326 2.00000 177 -3.4100 2.00000 178 -3.4075 2.00000 179 -3.3987 2.00000 180 -3.3861 2.00000 181 -3.3448 2.00000 182 -3.2940 2.00000 183 -3.2850 2.00000 184 -3.2418 2.00000 185 -3.1918 2.00000 186 -3.1787 2.00000 187 -3.1709 2.00000 188 -3.1651 2.00000 189 -3.1261 2.00000 190 -3.1179 2.00000 191 -3.1158 2.00000 192 -3.0748 2.00000 193 -2.9996 2.00000 194 -2.9835 2.00000 195 -2.9702 2.00000 196 -2.9443 2.00000 197 -2.8790 2.00000 198 -2.8428 2.00000 199 -2.8416 2.00000 200 -2.7989 2.00000 201 -2.7765 2.00000 202 -2.7639 2.00000 203 -2.6664 2.00000 204 -2.6573 2.00000 205 -2.6286 2.00000 206 -2.5999 2.00000 207 -2.5886 2.00000 208 -2.5733 2.00000 209 -2.4162 2.00000 210 -2.3378 2.00000 211 -2.3016 2.00000 212 -2.2723 2.00000 213 -2.2286 2.00000 214 -2.2279 2.00000 215 -2.1960 2.00000 216 -2.1627 2.00000 217 -2.1560 2.00000 218 -2.0281 2.00000 219 -1.9908 2.00000 220 -1.9771 2.00000 221 -1.9105 2.00000 222 -1.9099 2.00000 223 -1.8684 2.00000 224 -1.8573 2.00000 225 -1.7581 2.00000 226 -1.7333 2.00000 227 -1.7222 2.00000 228 -1.7193 2.00000 229 -1.5221 2.00000 230 -1.5195 2.00000 231 -1.5056 2.00000 232 -1.4937 2.00000 233 -1.4837 2.00000 234 -1.4763 2.00000 235 -1.4125 2.00000 236 -1.3716 2.00000 237 -1.3234 2.00000 238 -1.2977 2.00000 239 -1.2473 2.00000 240 -1.2382 2.00000 241 -1.2382 2.00000 242 -1.2009 2.00000 243 -1.1961 2.00000 244 -1.1803 2.00000 245 -1.1535 2.00000 246 -1.1452 2.00000 247 -1.1066 2.00000 248 -1.1014 2.00000 249 -1.0423 2.00000 250 -1.0388 2.00000 251 -1.0304 2.00000 252 -1.0123 2.00000 253 -1.0076 2.00000 254 -0.9913 2.00000 255 -0.9442 2.00000 256 -0.9420 2.00000 257 -0.9239 2.00000 258 -0.9061 2.00000 259 -0.9039 2.00000 260 -0.8909 2.00000 261 -0.8801 2.00000 262 -0.8771 2.00000 263 -0.8552 2.00000 264 -0.8176 2.00000 265 -0.8134 2.00000 266 -0.7926 2.00000 267 -0.7605 2.00000 268 -0.7536 2.00000 269 -0.7485 2.00000 270 -0.7416 2.00000 271 -0.7103 2.00000 272 -0.6697 2.00000 273 -0.6418 2.00000 274 -0.6395 2.00000 275 -0.6379 2.00000 276 -0.5587 2.00000 277 -0.5278 2.00000 278 -0.4955 2.00000 279 -0.3366 2.00000 280 -0.3230 2.00000 281 5.5703 0.00000 282 5.7259 0.00000 283 6.0038 0.00000 284 6.0410 0.00000 285 6.1004 0.00000 286 6.2018 0.00000 287 6.4714 0.00000 288 6.6852 0.00000 289 7.0116 0.00000 290 7.0175 0.00000 291 7.1476 0.00000 292 7.1609 0.00000 293 7.1880 0.00000 294 7.3662 0.00000 295 7.4170 0.00000 296 7.4182 0.00000 297 7.4260 0.00000 298 7.4617 0.00000 299 7.4872 0.00000 300 7.5727 0.00000 301 7.5925 0.00000 302 7.6909 0.00000 303 7.7718 0.00000 304 7.7841 0.00000 305 7.8098 0.00000 306 7.8294 0.00000 307 7.8389 0.00000 308 7.8679 0.00000 309 7.9508 0.00000 310 7.9777 0.00000 311 8.0088 0.00000 312 8.0439 0.00000 313 8.0781 0.00000 314 8.0871 0.00000 315 8.1078 0.00000 316 8.1185 0.00000 317 8.2065 0.00000 318 8.2210 0.00000 319 8.2239 0.00000 320 8.2720 0.00000 321 8.3102 0.00000 322 8.3441 0.00000 323 8.3645 0.00000 324 8.3928 0.00000 325 8.4945 0.00000 326 8.5102 0.00000 327 8.5145 0.00000 328 8.5458 0.00000 329 8.5509 0.00000 330 8.5630 0.00000 331 8.5757 0.00000 332 8.6350 0.00000 333 8.6774 0.00000 334 8.7208 0.00000 335 8.7440 0.00000 336 8.7936 0.00000 337 8.8180 0.00000 338 8.8377 0.00000 339 8.9026 0.00000 340 8.9106 0.00000 341 8.9236 0.00000 342 8.9251 0.00000 343 8.9388 0.00000 344 9.0574 0.00000 345 9.0682 0.00000 346 9.1030 0.00000 347 9.1624 0.00000 348 9.1795 0.00000 349 9.1975 0.00000 350 9.2311 0.00000 351 9.2361 0.00000 352 9.2946 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.127 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.127 -2.144 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.754 0.000 0.000 -16.507 0.000 0.000 -0.000 -0.001 0.000 -16.757 0.001 0.000 -16.510 0.001 -0.002 -0.002 0.000 0.001 -16.756 0.000 0.001 -16.509 -0.000 -0.000 -16.507 0.000 0.000 -16.257 0.000 0.000 -0.000 -0.001 0.000 -16.510 0.001 0.000 -16.260 0.001 -0.002 -0.002 0.000 0.001 -16.509 0.000 0.001 -16.259 0.000 0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.010 -0.031 0.000 0.010 0.031 0.000 0.000 0.001 -0.001 0.001 -0.007 0.216 0.000 0.064 0.018 0.000 -0.057 -0.002 0.000 0.000 -0.001 -0.001 -0.001 0.000 0.000 3.410 0.000 0.000 -1.375 0.000 0.000 0.034 0.002 0.000 0.000 0.000 -0.010 0.064 0.000 3.149 0.008 0.000 -1.155 0.003 0.000 0.000 0.030 -0.010 -0.002 -0.031 0.018 0.000 0.008 3.260 0.000 0.003 -1.253 0.000 0.000 -0.016 -0.009 -0.009 0.000 0.000 -1.375 0.000 0.000 1.351 0.000 0.000 -0.026 -0.002 0.000 0.000 0.000 0.010 -0.057 0.000 -1.155 0.003 0.000 1.170 -0.014 0.000 0.000 -0.024 0.011 0.002 0.031 -0.002 0.000 0.003 -1.253 0.000 -0.014 1.257 0.000 0.000 0.012 0.008 0.011 0.000 0.000 0.034 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.030 -0.016 0.000 -0.024 0.012 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.001 0.000 -0.010 -0.009 0.000 0.011 0.008 0.000 0.000 0.002 0.002 0.000 0.001 -0.001 0.000 -0.002 -0.009 0.000 0.002 0.011 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2997544 Edisp (eV): -12.72229 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.62104 1160.62104 1160.62104 Ewald -5464.42266 -8327.05401 -7257.16509 -0.00000 0.00000 419.98586 Hartree 5790.92575 3910.06970 4328.67780 -0.00003 0.00001 303.83589 E(xc) -2510.17314 -2514.93900 -2511.05133 0.00015 0.00003 1.19931 Local -8619.30907 -4088.38058 -5356.20426 0.00181 -0.00001 -710.51757 n-local -688.63623 -697.33915 -688.55661 -0.01375 0.00017 -1.49829 augment 157.72185 170.95844 155.69420 -0.00152 -0.00016 0.23039 Kinetic 10190.51639 10402.65448 10181.06239 0.06212 0.00263 -13.28315 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.60324 -14.96029 -13.90840 -0.00000 0.00000 0.32380 ------------------------------------------------------------------------------------- Total 3.64069 1.63062 -0.83024 0.00000 0.00000 0.27623 in kB 3.92067 1.75601 -0.89408 0.00000 0.00000 0.29747 external pressure = 1.59 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.77 direct lattice vectors reciprocal lattice vectors 19.736503865 0.000000000 -0.219769016 0.050722145 -0.062813825 0.004904278 9.868251933 7.960031080 -0.109884508 0.000000000 0.125627650 0.000000000 -0.916632030 0.000000000 9.480201189 0.001175835 0.000000000 0.105596684 length of vectors 19.737727408 12.678981253 9.524412259 0.080884885 0.125627650 0.105603230 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.116E+03 -.373E-05 0.499E+02 0.115E+03 0.271E-11 -.502E+02 0.706E+00 -.136E-19 0.293E+00 -.102E-01 -.785E-06 -.143E-03 0.116E+03 0.373E-05 -.499E+02 -.115E+03 -.275E-11 0.502E+02 -.706E+00 0.136E-19 -.293E+00 0.102E-01 0.785E-06 0.143E-03 -.147E+03 -.569E-05 0.775E+02 0.146E+03 0.497E-11 -.771E+02 0.526E+00 0.000E+00 -.359E+00 0.237E-02 0.108E-05 -.302E-02 0.147E+03 0.569E-05 -.775E+02 -.146E+03 -.501E-11 0.771E+02 -.526E+00 0.000E+00 0.359E+00 -.237E-02 -.108E-05 0.302E-02 -.256E+02 -.731E+02 -.631E+02 0.251E+02 0.727E+02 0.637E+02 0.388E+00 0.400E+00 -.411E+00 -.348E-02 -.153E-02 -.366E-02 0.256E+02 -.731E+02 0.631E+02 -.251E+02 0.727E+02 -.637E+02 -.388E+00 0.400E+00 0.411E+00 0.348E-02 -.153E-02 0.366E-02 0.256E+02 0.731E+02 0.631E+02 -.251E+02 -.727E+02 -.637E+02 -.388E+00 -.400E+00 0.411E+00 0.348E-02 0.153E-02 0.366E-02 -.256E+02 0.731E+02 -.631E+02 0.251E+02 -.727E+02 0.637E+02 0.388E+00 -.400E+00 -.411E+00 -.348E-02 0.153E-02 -.366E-02 -.885E-12 0.148E-13 -.224E-11 -.500E-14 0.434E-15 -.491E-13 -.404E-27 0.000E+00 0.000E+00 -.493E-13 0.282E-12 -.160E-12 0.666E-13 0.336E-13 -.216E-13 0.142E-13 0.844E-14 0.194E-13 0.252E-27 0.000E+00 0.000E+00 -.615E-12 -.703E-13 0.129E-12 -.600E-13 -.418E-13 -.265E-13 -.173E-13 -.230E-13 -.145E-13 -.404E-27 0.000E+00 -.646E-26 0.445E-12 0.203E-12 -.286E-12 -.388E-12 -.511E-12 0.180E-11 -.555E-16 0.274E-13 -.363E-13 0.162E-26 0.000E+00 -.646E-26 -.454E-12 -.424E-13 0.619E-12 0.234E+01 -.228E+01 0.143E+01 -.231E+01 0.246E+01 -.168E+01 -.209E-01 -.180E+00 0.161E+00 -.184E-03 0.174E-02 0.125E-02 -.234E+01 -.228E+01 -.143E+01 0.231E+01 0.246E+01 0.168E+01 0.209E-01 -.180E+00 -.161E+00 0.184E-03 0.174E-02 -.125E-02 -.234E+01 0.228E+01 -.143E+01 0.231E+01 -.246E+01 0.168E+01 0.209E-01 0.180E+00 -.161E+00 0.184E-03 -.174E-02 -.125E-02 0.234E+01 0.228E+01 0.143E+01 -.231E+01 -.246E+01 -.168E+01 -.209E-01 0.180E+00 0.161E+00 -.184E-03 -.174E-02 0.125E-02 -.477E+02 -.746E-01 -.101E+02 0.466E+02 -.171E+01 0.103E+02 0.999E+00 0.171E+01 -.118E+00 -.366E-02 0.150E-02 -.208E-02 0.477E+02 -.746E-01 0.101E+02 -.466E+02 -.171E+01 -.103E+02 -.999E+00 0.171E+01 0.118E+00 0.366E-02 0.150E-02 0.208E-02 0.477E+02 0.746E-01 0.101E+02 -.466E+02 0.171E+01 -.103E+02 -.999E+00 -.171E+01 0.118E+00 0.366E-02 -.150E-02 0.208E-02 -.477E+02 0.746E-01 -.101E+02 0.466E+02 0.171E+01 0.103E+02 0.999E+00 -.171E+01 -.118E+00 -.366E-02 -.150E-02 -.208E-02 0.562E+02 -.112E+02 0.455E+01 -.588E+02 0.127E+02 -.467E+01 0.268E+01 -.153E+01 0.396E-01 0.103E-02 0.590E-02 0.200E-02 -.562E+02 -.112E+02 -.455E+01 0.588E+02 0.127E+02 0.467E+01 -.268E+01 -.153E+01 -.396E-01 -.103E-02 0.590E-02 -.200E-02 -.562E+02 0.112E+02 -.455E+01 0.588E+02 -.127E+02 0.467E+01 -.268E+01 0.153E+01 -.396E-01 -.103E-02 -.590E-02 -.200E-02 0.562E+02 0.112E+02 0.455E+01 -.588E+02 -.127E+02 -.467E+01 0.268E+01 0.153E+01 0.396E-01 0.103E-02 -.590E-02 0.200E-02 -.152E+02 0.532E-06 -.548E+02 0.149E+02 -.325E-11 0.550E+02 0.440E+00 0.000E+00 -.572E-01 0.358E-02 0.878E-06 0.218E-02 0.152E+02 -.532E-06 0.548E+02 -.149E+02 0.334E-11 -.550E+02 -.440E+00 0.000E+00 0.572E-01 -.358E-02 -.878E-06 -.218E-02 0.251E+02 0.412E-06 0.537E+02 -.256E+02 0.188E-12 -.542E+02 0.561E+00 0.000E+00 0.563E+00 0.193E-02 0.526E-06 0.185E-02 -.251E+02 -.412E-06 -.537E+02 0.256E+02 -.157E-12 0.542E+02 -.561E+00 0.000E+00 -.563E+00 -.193E-02 -.526E-06 -.185E-02 0.250E+02 -.817E+02 0.328E+02 -.254E+02 0.818E+02 -.332E+02 0.391E+00 -.803E-01 0.385E+00 -.518E-02 -.395E-04 0.248E-02 -.250E+02 -.817E+02 -.328E+02 0.254E+02 0.818E+02 0.332E+02 -.391E+00 -.803E-01 -.385E+00 0.519E-02 -.383E-04 -.248E-02 -.250E+02 0.817E+02 -.328E+02 0.254E+02 -.818E+02 0.332E+02 -.391E+00 0.803E-01 -.385E+00 0.518E-02 0.395E-04 -.248E-02 0.250E+02 0.817E+02 0.328E+02 -.254E+02 -.818E+02 -.332E+02 0.391E+00 0.803E-01 0.385E+00 -.519E-02 0.383E-04 0.248E-02 0.173E+02 -.231E+03 0.104E+03 -.270E+02 0.267E+03 -.124E+03 0.977E+01 -.357E+02 0.202E+02 -.156E-02 0.550E-02 -.265E-02 -.173E+02 -.231E+03 -.104E+03 0.270E+02 0.267E+03 0.124E+03 -.977E+01 -.357E+02 -.202E+02 0.156E-02 0.550E-02 0.265E-02 -.173E+02 0.231E+03 -.104E+03 0.270E+02 -.267E+03 0.124E+03 -.977E+01 0.357E+02 -.202E+02 0.156E-02 -.550E-02 0.265E-02 0.173E+02 0.231E+03 0.104E+03 -.270E+02 -.267E+03 -.124E+03 0.977E+01 0.357E+02 0.202E+02 -.156E-02 -.550E-02 -.265E-02 0.111E+02 0.217E+03 0.107E+03 -.186E+02 -.253E+03 -.129E+03 0.752E+01 0.367E+02 0.224E+02 -.285E-02 0.390E-02 0.349E-03 -.111E+02 0.217E+03 -.107E+03 0.186E+02 -.253E+03 0.129E+03 -.752E+01 0.367E+02 -.224E+02 0.285E-02 0.390E-02 -.349E-03 -.111E+02 -.217E+03 -.107E+03 0.186E+02 0.253E+03 0.129E+03 -.752E+01 -.367E+02 -.224E+02 0.285E-02 -.390E-02 -.349E-03 0.111E+02 -.217E+03 0.107E+03 -.186E+02 0.253E+03 -.129E+03 0.752E+01 -.367E+02 0.224E+02 -.285E-02 -.390E-02 0.349E-03 0.421E+02 0.973E+01 -.230E+03 -.566E+02 -.109E+02 0.270E+03 0.147E+02 0.112E+01 -.409E+02 -.391E-02 0.170E-02 -.382E-02 -.421E+02 0.973E+01 0.230E+03 0.566E+02 -.109E+02 -.270E+03 -.147E+02 0.112E+01 0.409E+02 0.391E-02 0.170E-02 0.382E-02 -.421E+02 -.973E+01 0.230E+03 0.566E+02 0.109E+02 -.270E+03 -.147E+02 -.112E+01 0.409E+02 0.391E-02 -.170E-02 0.382E-02 0.421E+02 -.973E+01 -.230E+03 -.566E+02 0.109E+02 0.270E+03 0.147E+02 -.112E+01 -.409E+02 -.391E-02 -.170E-02 -.382E-02 -.737E+01 -.201E+03 0.102E+03 -.136E+01 0.235E+03 -.119E+03 0.885E+01 -.344E+02 0.171E+02 -.197E-02 -.274E-03 0.331E-03 0.737E+01 -.201E+03 -.102E+03 0.136E+01 0.235E+03 0.119E+03 -.885E+01 -.344E+02 -.171E+02 0.197E-02 -.273E-03 -.331E-03 0.737E+01 0.201E+03 -.102E+03 0.136E+01 -.235E+03 0.119E+03 -.885E+01 0.344E+02 -.171E+02 0.197E-02 0.274E-03 -.331E-03 -.737E+01 0.201E+03 0.102E+03 -.136E+01 -.235E+03 -.119E+03 0.885E+01 0.344E+02 0.171E+02 -.197E-02 0.273E-03 0.331E-03 0.169E+01 0.185E+03 0.112E+03 -.121E+02 -.216E+03 -.129E+03 0.105E+02 0.317E+02 0.170E+02 0.206E-03 0.550E-02 -.454E-02 -.169E+01 0.185E+03 -.112E+03 0.121E+02 -.216E+03 0.129E+03 -.105E+02 0.317E+02 -.170E+02 -.205E-03 0.550E-02 0.454E-02 -.169E+01 -.185E+03 -.112E+03 0.121E+02 0.216E+03 0.129E+03 -.105E+02 -.317E+02 -.170E+02 -.206E-03 -.550E-02 0.454E-02 0.169E+01 -.185E+03 0.112E+03 -.121E+02 0.216E+03 -.129E+03 0.105E+02 -.317E+02 0.170E+02 0.205E-03 -.550E-02 -.454E-02 0.223E+02 -.243E+02 -.216E+03 -.354E+02 0.260E+02 0.255E+03 0.131E+02 -.165E+01 -.388E+02 -.100E-02 0.748E-02 -.530E-03 -.223E+02 -.243E+02 0.216E+03 0.354E+02 0.260E+02 -.255E+03 -.131E+02 -.165E+01 0.388E+02 0.100E-02 0.748E-02 0.530E-03 -.223E+02 0.243E+02 0.216E+03 0.354E+02 -.260E+02 -.255E+03 -.131E+02 0.165E+01 0.388E+02 0.100E-02 -.748E-02 0.530E-03 0.223E+02 0.243E+02 -.216E+03 -.354E+02 -.260E+02 0.255E+03 0.131E+02 0.165E+01 -.388E+02 -.100E-02 -.748E-02 -.530E-03 -.237E+03 -.515E+02 -.190E+02 0.277E+03 0.582E+02 0.243E+02 -.404E+02 -.660E+01 -.533E+01 -.468E-02 -.302E-04 -.925E-03 0.237E+03 -.515E+02 0.190E+02 -.277E+03 0.582E+02 -.243E+02 0.404E+02 -.660E+01 0.533E+01 0.468E-02 -.295E-04 0.925E-03 0.237E+03 0.515E+02 0.190E+02 -.277E+03 -.582E+02 -.243E+02 0.404E+02 0.660E+01 0.533E+01 0.468E-02 0.302E-04 0.925E-03 -.237E+03 0.515E+02 -.190E+02 0.277E+03 -.582E+02 0.243E+02 -.404E+02 0.660E+01 -.533E+01 -.468E-02 0.295E-04 -.925E-03 -.280E+03 0.185E+02 0.193E+01 0.327E+03 -.213E+02 -.516E+00 -.473E+02 0.282E+01 -.149E+01 -.163E-02 0.389E-02 -.169E-02 0.280E+03 0.185E+02 -.193E+01 -.327E+03 -.213E+02 0.516E+00 0.473E+02 0.282E+01 0.149E+01 0.163E-02 0.389E-02 0.169E-02 0.280E+03 -.185E+02 -.193E+01 -.327E+03 0.213E+02 0.516E+00 0.473E+02 -.282E+01 0.149E+01 0.163E-02 -.389E-02 0.169E-02 -.280E+03 -.185E+02 0.193E+01 0.327E+03 0.213E+02 -.516E+00 -.473E+02 -.282E+01 -.149E+01 -.163E-02 -.389E-02 -.169E-02 -.603E+01 -.107E-04 -.113E+03 -.142E+02 -.209E-11 0.845E+02 0.201E+02 0.000E+00 0.291E+02 0.137E-02 0.555E-06 -.580E-02 0.603E+01 0.107E-04 0.113E+03 0.142E+02 0.211E-11 -.845E+02 -.201E+02 0.000E+00 -.291E+02 -.137E-02 -.555E-06 0.580E-02 -.624E+01 0.508E-05 -.108E+03 0.471E+01 -.692E-11 0.750E+02 0.141E+01 -.271E-19 0.333E+02 -.383E-02 -.462E-07 -.377E-02 0.624E+01 -.508E-05 0.108E+03 -.471E+01 0.689E-11 -.750E+02 -.141E+01 0.271E-19 -.333E+02 0.383E-02 0.462E-07 0.377E-02 0.283E+02 0.507E+02 -.628E+01 -.337E+02 -.187E+02 -.295E+01 0.536E+01 -.320E+02 0.922E+01 0.957E-03 0.218E-02 -.296E-02 -.283E+02 0.507E+02 0.628E+01 0.337E+02 -.187E+02 0.295E+01 -.536E+01 -.320E+02 -.922E+01 -.956E-03 0.218E-02 0.296E-02 -.283E+02 -.507E+02 0.628E+01 0.337E+02 0.187E+02 0.295E+01 -.536E+01 0.320E+02 -.922E+01 -.957E-03 -.218E-02 0.296E-02 0.283E+02 -.507E+02 -.628E+01 -.337E+02 0.187E+02 -.295E+01 0.536E+01 0.320E+02 0.922E+01 0.956E-03 -.218E-02 -.296E-02 0.245E+02 -.116E+03 0.144E+03 -.631E+02 0.113E+03 -.156E+03 0.385E+02 0.322E+01 0.119E+02 0.945E-03 0.214E-02 0.774E-04 -.245E+02 -.116E+03 -.144E+03 0.631E+02 0.113E+03 0.156E+03 -.385E+02 0.322E+01 -.119E+02 -.945E-03 0.214E-02 -.773E-04 -.245E+02 0.116E+03 -.144E+03 0.631E+02 -.113E+03 0.156E+03 -.385E+02 -.322E+01 -.119E+02 -.945E-03 -.214E-02 -.774E-04 0.245E+02 0.116E+03 0.144E+03 -.631E+02 -.113E+03 -.156E+03 0.385E+02 -.322E+01 0.119E+02 0.945E-03 -.214E-02 0.773E-04 0.931E+01 0.811E+02 0.110E+03 -.437E+02 -.636E+02 -.118E+03 0.343E+02 -.174E+02 0.854E+01 0.229E-02 0.964E-02 -.140E-02 -.931E+01 0.811E+02 -.110E+03 0.437E+02 -.636E+02 0.118E+03 -.343E+02 -.174E+02 -.854E+01 -.228E-02 0.964E-02 0.140E-02 -.931E+01 -.811E+02 -.110E+03 0.437E+02 0.636E+02 0.118E+03 -.343E+02 0.174E+02 -.854E+01 -.229E-02 -.964E-02 0.140E-02 0.931E+01 -.811E+02 0.110E+03 -.437E+02 0.636E+02 -.118E+03 0.343E+02 0.174E+02 0.854E+01 0.228E-02 -.964E-02 -.140E-02 -.229E+02 0.257E+02 -.269E+02 0.446E+02 -.330E+01 0.393E+02 -.217E+02 -.223E+02 -.124E+02 0.481E-03 0.492E-02 0.255E-02 0.229E+02 0.257E+02 0.269E+02 -.446E+02 -.330E+01 -.393E+02 0.217E+02 -.223E+02 0.124E+02 -.481E-03 0.492E-02 -.255E-02 0.229E+02 -.257E+02 0.269E+02 -.446E+02 0.330E+01 -.393E+02 0.217E+02 0.223E+02 0.124E+02 -.481E-03 -.492E-02 -.255E-02 -.229E+02 -.257E+02 -.269E+02 0.446E+02 0.330E+01 0.393E+02 -.217E+02 0.223E+02 -.124E+02 0.481E-03 -.492E-02 0.255E-02 0.474E+02 -.698E-05 -.476E+02 -.768E+02 -.434E-11 0.251E+02 0.292E+02 0.000E+00 0.225E+02 -.614E-02 -.477E-06 -.339E-03 -.474E+02 0.698E-05 0.476E+02 0.768E+02 0.435E-11 -.251E+02 -.292E+02 0.000E+00 -.225E+02 0.614E-02 0.477E-06 0.339E-03 -.749E+02 -.670E-05 -.228E+02 0.831E+02 -.211E-12 0.230E+02 -.793E+01 0.169E-20 -.176E+00 0.267E-04 0.950E-07 -.328E-03 0.749E+02 0.670E-05 0.228E+02 -.831E+02 0.217E-12 -.230E+02 0.793E+01 -.169E-20 0.176E+00 -.267E-04 -.950E-07 0.328E-03 0.164E+02 0.710E-07 -.962E+02 -.187E+02 -.280E-12 0.104E+03 0.232E+01 0.000E+00 -.802E+01 -.389E-03 0.102E-06 0.509E-03 -.164E+02 -.710E-07 0.962E+02 0.187E+02 0.283E-12 -.104E+03 -.232E+01 0.000E+00 0.802E+01 0.389E-03 -.102E-06 -.509E-03 -.526E+02 0.153E-05 -.455E+02 0.595E+02 -.885E-12 0.491E+02 -.674E+01 0.000E+00 -.352E+01 -.108E-02 -.409E-07 -.863E-03 0.526E+02 -.153E-05 0.455E+02 -.595E+02 0.877E-12 -.491E+02 0.674E+01 0.000E+00 0.352E+01 0.108E-02 0.409E-07 0.863E-03 0.527E+02 -.294E-06 -.844E+02 -.584E+02 -.110E-11 0.907E+02 0.577E+01 0.000E+00 -.616E+01 -.316E-03 -.950E-08 -.634E-03 -.527E+02 0.294E-06 0.844E+02 0.584E+02 0.108E-11 -.907E+02 -.577E+01 0.000E+00 0.616E+01 0.316E-03 0.950E-08 0.634E-03 -.345E+02 0.269E+02 -.489E+02 0.388E+02 -.288E+02 0.541E+02 -.428E+01 0.185E+01 -.517E+01 0.483E-03 0.238E-03 -.313E-03 0.345E+02 0.269E+02 0.489E+02 -.388E+02 -.288E+02 -.541E+02 0.428E+01 0.185E+01 0.517E+01 -.483E-03 0.238E-03 0.313E-03 0.345E+02 -.269E+02 0.489E+02 -.388E+02 0.288E+02 -.541E+02 0.428E+01 -.185E+01 0.517E+01 -.483E-03 -.238E-03 0.313E-03 -.345E+02 -.269E+02 -.489E+02 0.388E+02 0.288E+02 0.541E+02 -.428E+01 -.185E+01 -.517E+01 0.483E-03 -.238E-03 -.313E-03 0.399E+02 0.642E+02 0.201E+02 -.440E+02 -.702E+02 -.223E+02 0.407E+01 0.606E+01 0.215E+01 0.255E-03 0.926E-03 -.610E-05 -.399E+02 0.642E+02 -.201E+02 0.440E+02 -.702E+02 0.223E+02 -.407E+01 0.606E+01 -.215E+01 -.255E-03 0.925E-03 0.613E-05 -.399E+02 -.642E+02 -.201E+02 0.440E+02 0.702E+02 0.223E+02 -.407E+01 -.606E+01 -.215E+01 -.255E-03 -.926E-03 0.610E-05 0.399E+02 -.642E+02 0.201E+02 -.440E+02 0.702E+02 -.223E+02 0.407E+01 -.606E+01 0.215E+01 0.255E-03 -.925E-03 -.613E-05 -.579E+02 -.169E+02 0.556E+02 0.647E+02 0.160E+02 -.604E+02 -.656E+01 0.857E+00 0.479E+01 -.537E-03 0.369E-03 0.469E-03 0.579E+02 -.169E+02 -.556E+02 -.647E+02 0.160E+02 0.604E+02 0.656E+01 0.857E+00 -.479E+01 0.537E-03 0.369E-03 -.469E-03 0.579E+02 0.169E+02 -.556E+02 -.647E+02 -.160E+02 0.604E+02 0.656E+01 -.857E+00 -.479E+01 0.537E-03 -.369E-03 -.469E-03 -.579E+02 0.169E+02 0.556E+02 0.647E+02 -.160E+02 -.604E+02 -.656E+01 -.857E+00 0.479E+01 -.537E-03 -.369E-03 0.469E-03 -.312E+02 -.438E+02 -.228E+02 0.337E+02 0.471E+02 0.294E+02 -.255E+01 -.321E+01 -.665E+01 -.123E-03 0.235E-03 0.732E-03 0.312E+02 -.438E+02 0.228E+02 -.337E+02 0.471E+02 -.294E+02 0.255E+01 -.321E+01 0.665E+01 0.123E-03 0.235E-03 -.732E-03 0.312E+02 0.438E+02 0.228E+02 -.337E+02 -.471E+02 -.294E+02 0.255E+01 0.321E+01 0.665E+01 0.123E-03 -.235E-03 -.732E-03 -.312E+02 0.438E+02 -.228E+02 0.337E+02 -.471E+02 0.294E+02 -.255E+01 0.321E+01 -.665E+01 -.123E-03 -.235E-03 0.732E-03 -.588E+02 0.292E+02 0.573E+02 0.651E+02 -.306E+02 -.629E+02 -.616E+01 0.129E+01 0.557E+01 -.104E-03 0.167E-02 -.112E-03 0.588E+02 0.292E+02 -.573E+02 -.651E+02 -.306E+02 0.629E+02 0.616E+01 0.129E+01 -.557E+01 0.105E-03 0.167E-02 0.112E-03 0.588E+02 -.292E+02 -.573E+02 -.651E+02 0.306E+02 0.629E+02 0.616E+01 -.129E+01 -.557E+01 0.104E-03 -.167E-02 0.112E-03 -.588E+02 -.292E+02 0.573E+02 0.651E+02 0.306E+02 -.629E+02 -.616E+01 -.129E+01 0.557E+01 -.105E-03 -.167E-02 -.112E-03 -.195E+02 0.492E+02 -.279E+02 0.211E+02 -.535E+02 0.345E+02 -.136E+01 0.422E+01 -.671E+01 0.326E-03 0.126E-02 -.395E-03 0.195E+02 0.492E+02 0.279E+02 -.211E+02 -.535E+02 -.345E+02 0.136E+01 0.422E+01 0.671E+01 -.325E-03 0.126E-02 0.395E-03 0.195E+02 -.492E+02 0.279E+02 -.211E+02 0.535E+02 -.345E+02 0.136E+01 -.422E+01 0.671E+01 -.326E-03 -.126E-02 0.395E-03 -.195E+02 -.492E+02 -.279E+02 0.211E+02 0.535E+02 0.345E+02 -.136E+01 -.422E+01 -.671E+01 0.325E-03 -.126E-02 -.395E-03 -.540E+01 0.798E+02 -.522E+00 0.619E+01 -.877E+02 -.370E+00 -.838E+00 0.773E+01 0.874E+00 0.428E-03 0.934E-03 0.490E-03 0.540E+01 0.798E+02 0.522E+00 -.619E+01 -.877E+02 0.370E+00 0.838E+00 0.773E+01 -.874E+00 -.428E-03 0.934E-03 -.490E-03 0.540E+01 -.798E+02 0.522E+00 -.619E+01 0.877E+02 0.370E+00 0.838E+00 -.773E+01 -.874E+00 -.428E-03 -.934E-03 -.490E-03 -.540E+01 -.798E+02 -.522E+00 0.619E+01 0.877E+02 -.370E+00 -.838E+00 -.773E+01 0.874E+00 0.428E-03 -.934E-03 0.490E-03 0.466E+02 -.115E+02 0.184E+02 -.535E+02 0.132E+02 -.218E+02 0.692E+01 -.178E+01 0.340E+01 -.322E-03 0.109E-02 0.655E-03 -.466E+02 -.115E+02 -.184E+02 0.535E+02 0.132E+02 0.218E+02 -.692E+01 -.178E+01 -.340E+01 0.322E-03 0.109E-02 -.655E-03 -.466E+02 0.115E+02 -.184E+02 0.535E+02 -.132E+02 0.218E+02 -.692E+01 0.178E+01 -.340E+01 0.322E-03 -.109E-02 -.655E-03 0.466E+02 0.115E+02 0.184E+02 -.535E+02 -.132E+02 -.218E+02 0.692E+01 0.178E+01 0.340E+01 -.322E-03 -.109E-02 0.655E-03 -.578E+02 -.477E-05 0.158E+02 0.651E+02 0.184E-12 -.184E+02 -.717E+01 0.000E+00 0.246E+01 -.955E-03 -.898E-07 -.232E-03 0.578E+02 0.477E-05 -.158E+02 -.651E+02 -.195E-12 0.184E+02 0.717E+01 0.000E+00 -.246E+01 0.955E-03 0.898E-07 0.232E-03 0.131E+02 -.312E-06 -.779E+02 -.134E+02 -.767E-12 0.859E+02 0.268E+00 0.000E+00 -.805E+01 -.907E-03 -.719E-07 0.370E-03 -.131E+02 0.312E-06 0.779E+02 0.134E+02 0.763E-12 -.859E+02 -.268E+00 0.000E+00 0.805E+01 0.907E-03 0.719E-07 -.370E-03 ----------------------------------------------------------------------------------------------- -.104E-09 -.142E-09 -.233E-09 -.941E-13 -.182E-12 -.369E-12 -.258E-13 -.107E-13 0.160E-13 -.377E-11 0.177E-10 0.485E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42347 0.00000 3.91022 -0.043180 0.000000 -0.007651 5.39640 0.00000 5.35022 0.043180 0.000000 0.007651 2.83755 0.00000 8.62077 0.068701 0.000000 0.005568 15.98232 0.00000 0.63966 -0.068701 0.000000 -0.005568 22.84500 4.89829 7.74218 -0.021758 0.012579 0.002588 15.71138 4.89829 1.29849 0.021758 0.012579 -0.002588 5.84313 3.06174 1.40837 0.021758 -0.012579 -0.002588 12.97674 3.06174 7.85206 -0.021758 -0.012579 0.002588 9.40994 0.00000 4.63022 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.47581 3.98002 4.68516 -0.000000 0.000000 0.000000 14.34406 3.98002 4.57527 -0.000000 0.000000 0.000000 19.53854 4.00656 2.16468 0.006995 -0.004266 -0.093022 19.01783 4.00656 6.87599 -0.006995 -0.004266 0.093022 9.14958 3.95347 6.98587 -0.006995 0.004266 0.093022 9.67029 3.95347 2.27456 0.006995 0.004266 -0.093022 21.19605 5.25985 4.67325 -0.125487 -0.079584 0.118829 17.36033 5.25985 4.36741 0.125487 -0.079584 -0.118829 7.49208 2.70019 4.47730 0.125487 0.079584 -0.118829 11.32779 2.70019 4.78314 -0.125487 0.079584 0.118829 16.91694 2.72742 9.18685 0.100151 -0.066178 -0.097147 21.63943 2.72742 -0.14619 -0.100151 -0.066178 0.097147 11.77118 5.23261 -0.03630 -0.100151 0.066178 0.097147 7.04869 5.23261 9.29674 0.100151 0.066178 -0.097147 3.85062 0.00000 2.37558 0.094737 0.000000 0.084737 14.96926 0.00000 6.88485 -0.094737 0.000000 -0.084737 2.10255 0.00000 5.50667 0.015984 0.000000 0.018228 16.71732 0.00000 3.75376 -0.015984 0.000000 -0.018228 23.27409 6.16879 1.06860 -0.010591 0.015784 -0.007645 15.28229 6.16879 7.97206 0.010591 0.015784 0.007645 5.41404 1.79125 8.08195 0.010591 -0.015784 0.007645 13.40583 1.79125 1.17848 -0.010591 -0.015784 -0.007645 20.27575 3.84982 8.47332 -0.029691 0.129306 -0.135616 18.28062 3.84982 0.56734 0.029691 0.129306 0.135616 8.41237 4.11021 0.67723 0.029691 -0.129306 0.135616 10.40750 4.11021 8.58321 -0.029691 -0.129306 -0.135616 20.81745 4.14580 3.77656 0.012992 0.069853 0.099778 17.73893 4.14580 5.26410 -0.012992 0.069853 -0.099778 7.87068 3.81423 5.37399 -0.012992 -0.069853 -0.099778 10.94920 3.81423 3.88644 0.012992 -0.069853 0.099778 20.58685 5.08042 6.00910 0.086472 -0.029351 -0.195990 17.96953 5.08042 3.03157 -0.086472 -0.029351 0.195990 8.10128 2.87961 3.14145 -0.086472 0.029351 0.195990 10.71859 2.87961 6.11898 0.086472 0.029351 -0.195990 20.75127 6.56023 4.06652 0.070824 0.005069 -0.034474 17.80511 6.56023 4.97414 -0.070824 0.005069 0.034474 7.93685 1.39980 5.08403 -0.070824 -0.005069 0.034474 10.88302 1.39980 4.17640 0.070824 -0.005069 -0.034474 20.19242 1.43972 8.75037 -0.054989 -0.063773 -0.058273 18.36395 1.43972 0.29030 0.054989 -0.063773 0.058273 8.49570 6.52031 0.40018 0.054989 0.063773 0.058273 10.32417 6.52031 8.86025 -0.054989 0.063773 -0.058273 21.09546 2.92817 1.22620 0.000281 0.003446 0.071963 17.46091 2.92817 7.81446 -0.000281 0.003446 -0.071963 7.59266 5.03186 7.92435 -0.000281 -0.003446 -0.071963 11.22721 5.03186 1.33608 0.000281 -0.003446 0.071963 22.67992 5.33817 4.81067 -0.084500 0.047198 -0.025040 15.87646 5.33817 4.22999 0.084500 0.047198 0.025040 6.00821 2.62186 4.33988 0.084500 -0.047198 0.025040 12.81167 2.62186 4.92056 -0.084500 -0.047198 -0.025040 3.36685 2.64612 0.10062 0.172577 0.053225 -0.041804 15.45302 2.64612 9.15981 -0.172577 0.053225 0.041804 25.32128 5.31391 9.04993 -0.172577 -0.053225 0.041804 13.23510 5.31391 -0.00927 0.172577 -0.053225 -0.041804 0.77678 0.00000 1.92715 -0.093480 0.000000 0.163682 18.04309 0.00000 7.33328 0.093480 0.000000 -0.163682 9.93640 0.00000 6.56263 -0.134943 0.000000 0.098327 8.88347 0.00000 2.69781 0.134943 0.000000 -0.098327 3.55478 2.68620 6.01185 -0.049391 0.051566 -0.043636 15.26509 2.68620 3.24859 0.049391 0.051566 0.043636 25.13335 5.27383 3.13870 0.049391 -0.051566 0.043636 13.42303 5.27383 5.90196 -0.049391 -0.051566 -0.043636 20.27708 5.81319 1.44732 -0.147270 -0.025737 0.050704 18.27930 5.81319 7.59334 0.147270 -0.025737 -0.050704 8.41105 2.14684 7.70323 0.147270 0.025737 -0.050704 10.40883 2.14684 1.55721 -0.147270 0.025737 0.050704 19.51898 2.14753 6.06897 -0.085399 0.137439 0.136540 19.03740 2.14753 2.97169 0.085399 0.137439 -0.136540 9.16915 5.81250 3.08158 0.085399 -0.137439 -0.136540 9.65073 5.81250 6.17886 -0.085399 -0.137439 0.136540 3.58205 2.98783 3.12514 -0.090490 0.166280 0.004744 15.23782 2.98783 6.13529 0.090490 0.166280 -0.004744 25.10607 4.97221 6.02541 0.090490 -0.166280 -0.004744 13.45031 4.97221 3.01525 -0.090490 -0.166280 0.004744 12.17838 0.00000 7.96691 -0.201152 0.000000 0.001108 6.64149 0.00000 1.29352 0.201152 0.000000 -0.001108 1.75989 0.00000 1.96176 0.220856 0.000000 0.026846 17.05998 0.00000 7.29868 -0.220856 0.000000 -0.026846 0.51155 0.00000 2.86639 -0.057381 0.000000 -0.119286 18.30832 0.00000 6.39404 0.057381 0.000000 0.119286 10.81056 0.00000 7.03305 0.214441 0.000000 0.031857 8.00932 0.00000 2.22738 -0.214441 0.000000 -0.031857 9.27658 0.00000 7.27552 0.030515 0.000000 0.065311 9.54330 0.00000 1.98491 -0.030515 0.000000 -0.065311 4.16842 2.39279 6.75369 0.009528 -0.050584 0.047701 14.65146 2.39279 2.50674 -0.009528 -0.050584 -0.047701 24.51971 5.56725 2.39686 -0.009528 0.050584 -0.047701 14.03667 5.56725 6.64380 0.009528 0.050584 0.047701 3.03930 1.88172 5.74257 -0.017504 0.064906 0.011801 15.78057 1.88172 3.51786 0.017504 0.064906 -0.011801 25.64882 6.07831 3.40797 0.017504 -0.064906 -0.011801 12.90755 6.07831 5.63269 -0.017504 -0.064906 0.011801 21.07694 5.71142 0.88981 0.161302 -0.008842 -0.066479 17.47944 5.71142 8.15086 -0.161302 -0.008842 0.066479 7.61119 2.24861 8.26074 -0.161302 0.008842 0.066479 11.20869 2.24861 0.99969 0.161302 0.008842 -0.066479 20.62029 6.21491 2.28441 -0.073372 0.048528 -0.057774 17.93609 6.21491 6.75625 0.073372 0.048528 0.057774 8.06783 1.74512 6.86614 0.073372 -0.048528 0.057774 10.75204 1.74512 2.39429 -0.073372 -0.048528 -0.057774 20.24856 1.99192 5.44285 0.118039 -0.049914 -0.054804 18.30781 1.99192 3.59781 -0.118039 -0.049914 0.054804 8.43956 5.96811 3.70770 -0.118039 0.049914 0.054804 10.38031 5.96811 5.55274 0.118039 0.049914 -0.054804 19.71175 1.62352 6.88015 0.184358 -0.021858 0.000355 18.84463 1.62352 2.16051 -0.184358 -0.021858 -0.000355 8.97638 6.33651 2.27040 -0.184358 0.021858 -0.000355 9.84349 6.33651 6.99003 0.184358 0.021858 0.000355 3.67980 2.01276 3.01037 -0.017053 -0.105221 -0.005947 15.14007 2.01276 6.25006 0.017053 -0.105221 0.005947 25.00832 5.94727 6.14017 0.017053 0.105221 0.005947 13.54805 5.94727 2.90049 -0.017053 0.105221 -0.005947 22.45166 3.19621 2.47711 0.094637 -0.031824 0.003651 16.10472 3.19621 6.56356 -0.094637 -0.031824 -0.003651 6.23647 4.76382 6.67344 -0.094637 0.031824 -0.003651 12.58340 4.76382 2.58699 0.094637 0.031824 0.003651 13.12233 0.00000 7.67134 0.102241 0.000000 -0.034488 5.69754 0.00000 1.58909 -0.102241 0.000000 0.034488 12.17138 0.00000 8.95041 -0.022152 0.000000 -0.089580 6.64849 0.00000 0.31002 0.022152 0.000000 0.089580 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8628383851 eV energy without entropy= -688.8628383851 energy(sigma->0) = -688.86283839 d Force = 0.1305778E-01[-0.104E-03, 0.262E-01] d Energy = 0.1355782E-01-0.500E-03 d Force = 0.1554996E+01[ 0.181E+01, 0.130E+01] d Ewald = 0.8365843E+01-0.681E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7732663E-02 (-0.5038091E+00) number of electron 560.0000018 magnetization augmentation part 35.1211117 magnetization free energy = -0.676148285616E+03 energy without entropy= -0.676148285616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8249830E-02 (-0.9891686E-02) number of electron 560.0000018 magnetization augmentation part 35.1289853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0168 1.0168 free energy = -0.676156535446E+03 energy without entropy= -0.676156535446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.4892114E-03 (-0.2437295E-03) number of electron 560.0000018 magnetization augmentation part 35.1307181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 0.9955 1.9441 free energy = -0.676156046235E+03 energy without entropy= -0.676156046235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4062273E-04 (-0.1361519E-03) number of electron 560.0000018 magnetization augmentation part 35.1294462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4247 2.3049 0.9846 0.9846 free energy = -0.676156086858E+03 energy without entropy= -0.676156086858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1684386E-04 (-0.2165547E-04) number of electron 560.0000018 magnetization augmentation part 35.1294466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3650 2.4411 0.8365 1.0912 1.0912 free energy = -0.676156103702E+03 energy without entropy= -0.676156103702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.5895236E-05 (-0.4820420E-05) number of electron 560.0000018 magnetization augmentation part 35.1294466 magnetization free energy = -0.676156109597E+03 energy without entropy= -0.676156109597E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3661 2 -35.3661 3 -34.9623 4 -34.9623 5 -34.8361 6 -34.8361 7 -34.8361 8 -34.8361 9 -38.8131 10 -38.9719 11 -38.8220 12 -38.8220 13 -38.8750 14 -38.8750 15 -38.8750 16 -38.8750 17 -95.0223 18 -95.0223 19 -95.0223 20 -95.0223 21 -94.7157 22 -94.7157 23 -94.7157 24 -94.7157 25 -93.7061 26 -93.7061 27 -93.3043 28 -93.3043 29 -93.0501 30 -93.0501 31 -93.0501 32 -93.0501 33 -74.3065 34 -74.3065 35 -74.3065 36 -74.3065 37 -74.5272 38 -74.5272 39 -74.5272 40 -74.5272 41 -74.5176 42 -74.5176 43 -74.5176 44 -74.5176 45 -74.6881 46 -74.6881 47 -74.6881 48 -74.6881 49 -74.4769 50 -74.4769 51 -74.4769 52 -74.4769 53 -74.3572 54 -74.3572 55 -74.3572 56 -74.3572 57 -74.6211 58 -74.6211 59 -74.6211 60 -74.6211 61 -74.0420 62 -74.0420 63 -74.0420 64 -74.0420 65 -75.0654 66 -75.0654 67 -74.6355 68 -74.6355 69 -74.8948 70 -74.8948 71 -74.8948 72 -74.8948 73 -74.7938 74 -74.7938 75 -74.7938 76 -74.7938 77 -75.1342 78 -75.1342 79 -75.1342 80 -75.1342 81 -74.9310 82 -74.9310 83 -74.9310 84 -74.9310 85 -74.7419 86 -74.7419 87 -38.5286 88 -38.5286 89 -38.9429 90 -38.9429 91 -37.8346 92 -37.8346 93 -38.6814 94 -38.6814 95 -38.0239 96 -38.0239 97 -38.0239 98 -38.0239 99 -38.3791 100 -38.3790 101 -38.3791 102 -38.3790 103 -38.3014 104 -38.3014 105 -38.3014 106 -38.3014 107 -38.3507 108 -38.3506 109 -38.3507 110 -38.3506 111 -38.8263 112 -38.8263 113 -38.8263 114 -38.8263 115 -38.6249 116 -38.6249 117 -38.6249 118 -38.6249 119 -38.4602 120 -38.4602 121 -38.4602 122 -38.4602 123 -38.2344 124 -38.2344 125 -38.2344 126 -38.2344 127 -38.2949 128 -38.2949 129 -38.3633 130 -38.3633 E-fermi : -0.0589 XC(G=0): -8.6692 alpha+bet : -7.9205 Fermi energy: -0.0588845037 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0875 2.00000 2 -28.0875 2.00000 3 -27.7014 2.00000 4 -27.7013 2.00000 5 -27.5725 2.00000 6 -27.5724 2.00000 7 -27.5641 2.00000 8 -27.5640 2.00000 9 -23.4726 2.00000 10 -23.4623 2.00000 11 -23.4131 2.00000 12 -23.4093 2.00000 13 -23.1784 2.00000 14 -23.1724 2.00000 15 -23.1087 2.00000 16 -23.1037 2.00000 17 -19.9782 2.00000 18 -19.9329 2.00000 19 -19.8657 2.00000 20 -19.8144 2.00000 21 -19.7435 2.00000 22 -19.7132 2.00000 23 -19.7112 2.00000 24 -19.7005 2.00000 25 -19.6933 2.00000 26 -19.6588 2.00000 27 -19.6318 2.00000 28 -19.6246 2.00000 29 -19.6014 2.00000 30 -19.5820 2.00000 31 -19.5109 2.00000 32 -19.5004 2.00000 33 -19.4970 2.00000 34 -19.4968 2.00000 35 -19.4608 2.00000 36 -19.4550 2.00000 37 -19.2977 2.00000 38 -19.2629 2.00000 39 -19.2297 2.00000 40 -19.2231 2.00000 41 -19.2154 2.00000 42 -19.2055 2.00000 43 -19.2044 2.00000 44 -19.1950 2.00000 45 -19.1922 2.00000 46 -19.1672 2.00000 47 -19.1374 2.00000 48 -19.1080 2.00000 49 -19.0916 2.00000 50 -19.0735 2.00000 51 -19.0145 2.00000 52 -18.9748 2.00000 53 -18.9620 2.00000 54 -18.9536 2.00000 55 -18.9271 2.00000 56 -18.9125 2.00000 57 -18.8958 2.00000 58 -18.8948 2.00000 59 -18.8655 2.00000 60 -18.8466 2.00000 61 -18.8010 2.00000 62 -18.7755 2.00000 63 -13.3798 2.00000 64 -13.3780 2.00000 65 -12.8969 2.00000 66 -12.8951 2.00000 67 -12.8099 2.00000 68 -12.8079 2.00000 69 -12.6854 2.00000 70 -12.6808 2.00000 71 -11.6011 2.00000 72 -11.6009 2.00000 73 -11.5896 2.00000 74 -11.5879 2.00000 75 -11.5559 2.00000 76 -11.5559 2.00000 77 -11.2331 2.00000 78 -11.2320 2.00000 79 -11.2150 2.00000 80 -11.2090 2.00000 81 -11.1970 2.00000 82 -11.1962 2.00000 83 -11.1648 2.00000 84 -11.1570 2.00000 85 -11.1209 2.00000 86 -11.1155 2.00000 87 -11.0924 2.00000 88 -11.0878 2.00000 89 -11.0669 2.00000 90 -11.0624 2.00000 91 -11.0622 2.00000 92 -11.0597 2.00000 93 -11.0460 2.00000 94 -11.0452 2.00000 95 -9.4954 2.00000 96 -9.3249 2.00000 97 -9.3088 2.00000 98 -9.1262 2.00000 99 -9.1210 2.00000 100 -8.8738 2.00000 101 -8.8420 2.00000 102 -8.6850 2.00000 103 -8.0335 2.00000 104 -7.8884 2.00000 105 -7.7966 2.00000 106 -7.7067 2.00000 107 -7.7055 2.00000 108 -7.6653 2.00000 109 -7.5935 2.00000 110 -7.5675 2.00000 111 -7.4983 2.00000 112 -7.4608 2.00000 113 -7.4548 2.00000 114 -7.4350 2.00000 115 -7.4179 2.00000 116 -7.3893 2.00000 117 -7.3509 2.00000 118 -7.3456 2.00000 119 -7.3224 2.00000 120 -7.2896 2.00000 121 -7.2799 2.00000 122 -7.2645 2.00000 123 -7.2095 2.00000 124 -7.0996 2.00000 125 -7.0391 2.00000 126 -7.0223 2.00000 127 -6.9781 2.00000 128 -6.8889 2.00000 129 -6.8168 2.00000 130 -6.7846 2.00000 131 -6.6668 2.00000 132 -6.6645 2.00000 133 -6.6492 2.00000 134 -6.6142 2.00000 135 -6.5936 2.00000 136 -6.5144 2.00000 137 -6.4199 2.00000 138 -6.4174 2.00000 139 -6.3752 2.00000 140 -6.2627 2.00000 141 -6.2586 2.00000 142 -6.2237 2.00000 143 -6.1076 2.00000 144 -6.0940 2.00000 145 -5.9653 2.00000 146 -5.9640 2.00000 147 -5.7554 2.00000 148 -5.7103 2.00000 149 -5.3006 2.00000 150 -5.2576 2.00000 151 -5.0802 2.00000 152 -5.0340 2.00000 153 -4.9533 2.00000 154 -4.9527 2.00000 155 -4.8896 2.00000 156 -4.7892 2.00000 157 -4.7874 2.00000 158 -4.6482 2.00000 159 -4.5581 2.00000 160 -4.5071 2.00000 161 -4.4757 2.00000 162 -4.4343 2.00000 163 -4.3484 2.00000 164 -4.3465 2.00000 165 -4.3302 2.00000 166 -4.2932 2.00000 167 -4.1499 2.00000 168 -4.1490 2.00000 169 -3.7743 2.00000 170 -3.7524 2.00000 171 -3.7365 2.00000 172 -3.6555 2.00000 173 -3.6464 2.00000 174 -3.6131 2.00000 175 -3.5529 2.00000 176 -3.5216 2.00000 177 -3.5095 2.00000 178 -3.4944 2.00000 179 -3.4355 2.00000 180 -3.3848 2.00000 181 -3.3204 2.00000 182 -3.3065 2.00000 183 -3.3057 2.00000 184 -3.2957 2.00000 185 -3.2178 2.00000 186 -3.2126 2.00000 187 -3.1959 2.00000 188 -3.1651 2.00000 189 -3.1600 2.00000 190 -3.1426 2.00000 191 -3.0634 2.00000 192 -3.0017 2.00000 193 -2.9802 2.00000 194 -2.9579 2.00000 195 -2.9271 2.00000 196 -2.8676 2.00000 197 -2.8627 2.00000 198 -2.8387 2.00000 199 -2.8375 2.00000 200 -2.7986 2.00000 201 -2.7809 2.00000 202 -2.7178 2.00000 203 -2.6218 2.00000 204 -2.6194 2.00000 205 -2.5891 2.00000 206 -2.5793 2.00000 207 -2.5512 2.00000 208 -2.5312 2.00000 209 -2.3986 2.00000 210 -2.3815 2.00000 211 -2.2890 2.00000 212 -2.2452 2.00000 213 -2.2450 2.00000 214 -2.2438 2.00000 215 -2.1799 2.00000 216 -2.1740 2.00000 217 -2.1583 2.00000 218 -2.1192 2.00000 219 -2.0488 2.00000 220 -2.0012 2.00000 221 -1.9869 2.00000 222 -1.8768 2.00000 223 -1.8603 2.00000 224 -1.8355 2.00000 225 -1.7391 2.00000 226 -1.7381 2.00000 227 -1.7121 2.00000 228 -1.6699 2.00000 229 -1.5590 2.00000 230 -1.5482 2.00000 231 -1.5450 2.00000 232 -1.5075 2.00000 233 -1.4616 2.00000 234 -1.4564 2.00000 235 -1.4219 2.00000 236 -1.3581 2.00000 237 -1.3158 2.00000 238 -1.2914 2.00000 239 -1.2251 2.00000 240 -1.2176 2.00000 241 -1.2090 2.00000 242 -1.1941 2.00000 243 -1.1871 2.00000 244 -1.1715 2.00000 245 -1.1517 2.00000 246 -1.1301 2.00000 247 -1.1125 2.00000 248 -1.1084 2.00000 249 -1.0621 2.00000 250 -1.0544 2.00000 251 -1.0475 2.00000 252 -1.0265 2.00000 253 -0.9998 2.00000 254 -0.9674 2.00000 255 -0.9592 2.00000 256 -0.9445 2.00000 257 -0.9259 2.00000 258 -0.9082 2.00000 259 -0.9081 2.00000 260 -0.8808 2.00000 261 -0.8757 2.00000 262 -0.8595 2.00000 263 -0.8329 2.00000 264 -0.8224 2.00000 265 -0.8151 2.00000 266 -0.7866 2.00000 267 -0.7433 2.00000 268 -0.7334 2.00000 269 -0.7280 2.00000 270 -0.7250 2.00000 271 -0.6725 2.00000 272 -0.6667 2.00000 273 -0.6266 2.00000 274 -0.6235 2.00000 275 -0.5778 2.00000 276 -0.5672 2.00000 277 -0.5411 2.00000 278 -0.5133 2.00000 279 -0.3305 2.00000 280 -0.3196 2.00000 281 4.6936 0.00000 282 5.8522 0.00000 283 6.0527 0.00000 284 6.3738 0.00000 285 6.4640 0.00000 286 6.6071 0.00000 287 6.7097 0.00000 288 6.7115 0.00000 289 6.8778 0.00000 290 6.9630 0.00000 291 7.0728 0.00000 292 7.1254 0.00000 293 7.1324 0.00000 294 7.2199 0.00000 295 7.2966 0.00000 296 7.3036 0.00000 297 7.3468 0.00000 298 7.4685 0.00000 299 7.5203 0.00000 300 7.6375 0.00000 301 7.6695 0.00000 302 7.7128 0.00000 303 7.7554 0.00000 304 7.7618 0.00000 305 7.8276 0.00000 306 7.8529 0.00000 307 7.8773 0.00000 308 7.8988 0.00000 309 7.9276 0.00000 310 8.0039 0.00000 311 8.0162 0.00000 312 8.0303 0.00000 313 8.0734 0.00000 314 8.1352 0.00000 315 8.1399 0.00000 316 8.1819 0.00000 317 8.2004 0.00000 318 8.2101 0.00000 319 8.2169 0.00000 320 8.2345 0.00000 321 8.2842 0.00000 322 8.3026 0.00000 323 8.3155 0.00000 324 8.3723 0.00000 325 8.4585 0.00000 326 8.4601 0.00000 327 8.5153 0.00000 328 8.5251 0.00000 329 8.5764 0.00000 330 8.6242 0.00000 331 8.6416 0.00000 332 8.6720 0.00000 333 8.6791 0.00000 334 8.7426 0.00000 335 8.7524 0.00000 336 8.7675 0.00000 337 8.8046 0.00000 338 8.8100 0.00000 339 8.8635 0.00000 340 8.8723 0.00000 341 8.9249 0.00000 342 8.9356 0.00000 343 8.9859 0.00000 344 9.0114 0.00000 345 9.0572 0.00000 346 9.0758 0.00000 347 9.0894 0.00000 348 9.1120 0.00000 349 9.1449 0.00000 350 9.1685 0.00000 351 9.2098 0.00000 352 9.2917 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0875 2.00000 2 -28.0875 2.00000 3 -27.7013 2.00000 4 -27.7013 2.00000 5 -27.5724 2.00000 6 -27.5724 2.00000 7 -27.5641 2.00000 8 -27.5641 2.00000 9 -23.4718 2.00000 10 -23.4632 2.00000 11 -23.4140 2.00000 12 -23.4084 2.00000 13 -23.1790 2.00000 14 -23.1719 2.00000 15 -23.1081 2.00000 16 -23.1044 2.00000 17 -19.9782 2.00000 18 -19.9327 2.00000 19 -19.8660 2.00000 20 -19.8162 2.00000 21 -19.7353 2.00000 22 -19.7189 2.00000 23 -19.7018 2.00000 24 -19.7003 2.00000 25 -19.6962 2.00000 26 -19.6700 2.00000 27 -19.6320 2.00000 28 -19.6288 2.00000 29 -19.5931 2.00000 30 -19.5826 2.00000 31 -19.5089 2.00000 32 -19.5033 2.00000 33 -19.4987 2.00000 34 -19.4932 2.00000 35 -19.4579 2.00000 36 -19.4577 2.00000 37 -19.2946 2.00000 38 -19.2663 2.00000 39 -19.2298 2.00000 40 -19.2231 2.00000 41 -19.2158 2.00000 42 -19.2124 2.00000 43 -19.2042 2.00000 44 -19.1946 2.00000 45 -19.1932 2.00000 46 -19.1637 2.00000 47 -19.1300 2.00000 48 -19.1012 2.00000 49 -19.0961 2.00000 50 -19.0791 2.00000 51 -19.0136 2.00000 52 -18.9761 2.00000 53 -18.9621 2.00000 54 -18.9534 2.00000 55 -18.9279 2.00000 56 -18.9118 2.00000 57 -18.8950 2.00000 58 -18.8947 2.00000 59 -18.8662 2.00000 60 -18.8462 2.00000 61 -18.8007 2.00000 62 -18.7759 2.00000 63 -13.3789 2.00000 64 -13.3788 2.00000 65 -12.8965 2.00000 66 -12.8955 2.00000 67 -12.8092 2.00000 68 -12.8088 2.00000 69 -12.6831 2.00000 70 -12.6827 2.00000 71 -11.6013 2.00000 72 -11.6010 2.00000 73 -11.5891 2.00000 74 -11.5884 2.00000 75 -11.5560 2.00000 76 -11.5558 2.00000 77 -11.2326 2.00000 78 -11.2325 2.00000 79 -11.2133 2.00000 80 -11.2126 2.00000 81 -11.1963 2.00000 82 -11.1957 2.00000 83 -11.1609 2.00000 84 -11.1608 2.00000 85 -11.1182 2.00000 86 -11.1181 2.00000 87 -11.0900 2.00000 88 -11.0900 2.00000 89 -11.0655 2.00000 90 -11.0653 2.00000 91 -11.0604 2.00000 92 -11.0603 2.00000 93 -11.0457 2.00000 94 -11.0456 2.00000 95 -9.4845 2.00000 96 -9.3581 2.00000 97 -9.2907 2.00000 98 -9.1580 2.00000 99 -9.0524 2.00000 100 -8.9338 2.00000 101 -8.8116 2.00000 102 -8.6900 2.00000 103 -8.0259 2.00000 104 -7.8895 2.00000 105 -7.8304 2.00000 106 -7.7038 2.00000 107 -7.6785 2.00000 108 -7.6591 2.00000 109 -7.5842 2.00000 110 -7.5802 2.00000 111 -7.4816 2.00000 112 -7.4683 2.00000 113 -7.4441 2.00000 114 -7.4299 2.00000 115 -7.4044 2.00000 116 -7.3973 2.00000 117 -7.3750 2.00000 118 -7.3479 2.00000 119 -7.3148 2.00000 120 -7.3071 2.00000 121 -7.2603 2.00000 122 -7.2504 2.00000 123 -7.1972 2.00000 124 -7.1138 2.00000 125 -7.0617 2.00000 126 -7.0325 2.00000 127 -6.9855 2.00000 128 -6.9507 2.00000 129 -6.7635 2.00000 130 -6.7510 2.00000 131 -6.7077 2.00000 132 -6.6657 2.00000 133 -6.6262 2.00000 134 -6.6120 2.00000 135 -6.5654 2.00000 136 -6.5132 2.00000 137 -6.4513 2.00000 138 -6.4266 2.00000 139 -6.3591 2.00000 140 -6.2762 2.00000 141 -6.2507 2.00000 142 -6.2257 2.00000 143 -6.1010 2.00000 144 -6.0979 2.00000 145 -5.9731 2.00000 146 -5.9544 2.00000 147 -5.7435 2.00000 148 -5.7218 2.00000 149 -5.2841 2.00000 150 -5.2686 2.00000 151 -5.1005 2.00000 152 -5.0270 2.00000 153 -4.9612 2.00000 154 -4.9572 2.00000 155 -4.8383 2.00000 156 -4.8266 2.00000 157 -4.7286 2.00000 158 -4.7016 2.00000 159 -4.5556 2.00000 160 -4.5253 2.00000 161 -4.4328 2.00000 162 -4.4206 2.00000 163 -4.3673 2.00000 164 -4.3563 2.00000 165 -4.3174 2.00000 166 -4.3158 2.00000 167 -4.1584 2.00000 168 -4.1461 2.00000 169 -3.7869 2.00000 170 -3.7690 2.00000 171 -3.7112 2.00000 172 -3.6585 2.00000 173 -3.6341 2.00000 174 -3.5959 2.00000 175 -3.5823 2.00000 176 -3.5570 2.00000 177 -3.4885 2.00000 178 -3.4855 2.00000 179 -3.4302 2.00000 180 -3.4172 2.00000 181 -3.3201 2.00000 182 -3.3037 2.00000 183 -3.2887 2.00000 184 -3.2724 2.00000 185 -3.2166 2.00000 186 -3.2016 2.00000 187 -3.1966 2.00000 188 -3.1865 2.00000 189 -3.1566 2.00000 190 -3.1358 2.00000 191 -3.0701 2.00000 192 -2.9828 2.00000 193 -2.9809 2.00000 194 -2.9389 2.00000 195 -2.9325 2.00000 196 -2.9078 2.00000 197 -2.8947 2.00000 198 -2.8491 2.00000 199 -2.8167 2.00000 200 -2.7804 2.00000 201 -2.7463 2.00000 202 -2.7274 2.00000 203 -2.6185 2.00000 204 -2.6061 2.00000 205 -2.5899 2.00000 206 -2.5841 2.00000 207 -2.5482 2.00000 208 -2.5334 2.00000 209 -2.4065 2.00000 210 -2.3759 2.00000 211 -2.2786 2.00000 212 -2.2735 2.00000 213 -2.2211 2.00000 214 -2.2170 2.00000 215 -2.1952 2.00000 216 -2.1719 2.00000 217 -2.1712 2.00000 218 -2.1119 2.00000 219 -2.0949 2.00000 220 -2.0241 2.00000 221 -1.9226 2.00000 222 -1.8745 2.00000 223 -1.8633 2.00000 224 -1.8483 2.00000 225 -1.7459 2.00000 226 -1.7433 2.00000 227 -1.7017 2.00000 228 -1.6886 2.00000 229 -1.5537 2.00000 230 -1.5536 2.00000 231 -1.5346 2.00000 232 -1.4870 2.00000 233 -1.4854 2.00000 234 -1.4313 2.00000 235 -1.4007 2.00000 236 -1.3883 2.00000 237 -1.3185 2.00000 238 -1.2671 2.00000 239 -1.2264 2.00000 240 -1.2244 2.00000 241 -1.2130 2.00000 242 -1.2008 2.00000 243 -1.1797 2.00000 244 -1.1662 2.00000 245 -1.1507 2.00000 246 -1.1460 2.00000 247 -1.1213 2.00000 248 -1.1065 2.00000 249 -1.0662 2.00000 250 -1.0616 2.00000 251 -1.0301 2.00000 252 -1.0160 2.00000 253 -1.0096 2.00000 254 -0.9893 2.00000 255 -0.9594 2.00000 256 -0.9516 2.00000 257 -0.9309 2.00000 258 -0.9213 2.00000 259 -0.9186 2.00000 260 -0.8667 2.00000 261 -0.8592 2.00000 262 -0.8451 2.00000 263 -0.8282 2.00000 264 -0.8071 2.00000 265 -0.7895 2.00000 266 -0.7811 2.00000 267 -0.7724 2.00000 268 -0.7472 2.00000 269 -0.7393 2.00000 270 -0.7170 2.00000 271 -0.6813 2.00000 272 -0.6688 2.00000 273 -0.6482 2.00000 274 -0.6246 2.00000 275 -0.5840 2.00000 276 -0.5360 2.00000 277 -0.5355 2.00000 278 -0.5081 2.00000 279 -0.3378 2.00000 280 -0.3298 2.00000 281 5.0673 0.00000 282 5.2044 0.00000 283 6.1525 0.00000 284 6.2458 0.00000 285 6.5571 0.00000 286 6.6699 0.00000 287 6.6768 0.00000 288 6.7277 0.00000 289 6.9274 0.00000 290 6.9808 0.00000 291 7.1641 0.00000 292 7.1711 0.00000 293 7.2694 0.00000 294 7.2738 0.00000 295 7.3293 0.00000 296 7.3299 0.00000 297 7.3996 0.00000 298 7.5102 0.00000 299 7.5374 0.00000 300 7.5799 0.00000 301 7.6672 0.00000 302 7.6949 0.00000 303 7.7164 0.00000 304 7.7505 0.00000 305 7.7871 0.00000 306 7.8278 0.00000 307 7.8975 0.00000 308 7.8995 0.00000 309 7.9011 0.00000 310 7.9383 0.00000 311 7.9596 0.00000 312 8.0076 0.00000 313 8.0501 0.00000 314 8.1083 0.00000 315 8.1193 0.00000 316 8.1334 0.00000 317 8.1524 0.00000 318 8.1790 0.00000 319 8.2537 0.00000 320 8.2760 0.00000 321 8.3033 0.00000 322 8.3156 0.00000 323 8.3710 0.00000 324 8.4128 0.00000 325 8.4497 0.00000 326 8.4688 0.00000 327 8.4913 0.00000 328 8.5174 0.00000 329 8.5378 0.00000 330 8.5609 0.00000 331 8.5987 0.00000 332 8.6500 0.00000 333 8.6780 0.00000 334 8.6795 0.00000 335 8.7354 0.00000 336 8.7586 0.00000 337 8.7736 0.00000 338 8.8201 0.00000 339 8.8866 0.00000 340 8.9067 0.00000 341 8.9559 0.00000 342 8.9603 0.00000 343 8.9654 0.00000 344 9.0033 0.00000 345 9.0142 0.00000 346 9.0556 0.00000 347 9.1265 0.00000 348 9.1816 0.00000 349 9.1848 0.00000 350 9.2185 0.00000 351 9.2281 0.00000 352 9.2601 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0875 2.00000 2 -28.0875 2.00000 3 -27.7014 2.00000 4 -27.7013 2.00000 5 -27.5725 2.00000 6 -27.5724 2.00000 7 -27.5641 2.00000 8 -27.5640 2.00000 9 -23.4709 2.00000 10 -23.4641 2.00000 11 -23.4150 2.00000 12 -23.4075 2.00000 13 -23.1796 2.00000 14 -23.1713 2.00000 15 -23.1075 2.00000 16 -23.1050 2.00000 17 -19.9785 2.00000 18 -19.9330 2.00000 19 -19.8656 2.00000 20 -19.8146 2.00000 21 -19.7198 2.00000 22 -19.7189 2.00000 23 -19.7189 2.00000 24 -19.7080 2.00000 25 -19.6972 2.00000 26 -19.6577 2.00000 27 -19.6346 2.00000 28 -19.6344 2.00000 29 -19.5889 2.00000 30 -19.5839 2.00000 31 -19.5065 2.00000 32 -19.5057 2.00000 33 -19.5000 2.00000 34 -19.4910 2.00000 35 -19.4587 2.00000 36 -19.4570 2.00000 37 -19.2899 2.00000 38 -19.2690 2.00000 39 -19.2381 2.00000 40 -19.2177 2.00000 41 -19.2156 2.00000 42 -19.2140 2.00000 43 -19.2104 2.00000 44 -19.1942 2.00000 45 -19.1934 2.00000 46 -19.1592 2.00000 47 -19.1204 2.00000 48 -19.0977 2.00000 49 -19.0972 2.00000 50 -19.0882 2.00000 51 -19.0148 2.00000 52 -18.9758 2.00000 53 -18.9614 2.00000 54 -18.9541 2.00000 55 -18.9286 2.00000 56 -18.9108 2.00000 57 -18.8948 2.00000 58 -18.8944 2.00000 59 -18.8670 2.00000 60 -18.8458 2.00000 61 -18.8004 2.00000 62 -18.7762 2.00000 63 -13.3796 2.00000 64 -13.3781 2.00000 65 -12.8978 2.00000 66 -12.8942 2.00000 67 -12.8096 2.00000 68 -12.8081 2.00000 69 -12.6856 2.00000 70 -12.6803 2.00000 71 -11.6016 2.00000 72 -11.6008 2.00000 73 -11.5889 2.00000 74 -11.5886 2.00000 75 -11.5560 2.00000 76 -11.5557 2.00000 77 -11.2330 2.00000 78 -11.2320 2.00000 79 -11.2143 2.00000 80 -11.2102 2.00000 81 -11.1972 2.00000 82 -11.1964 2.00000 83 -11.1653 2.00000 84 -11.1562 2.00000 85 -11.1203 2.00000 86 -11.1168 2.00000 87 -11.0928 2.00000 88 -11.0874 2.00000 89 -11.0673 2.00000 90 -11.0620 2.00000 91 -11.0617 2.00000 92 -11.0603 2.00000 93 -11.0457 2.00000 94 -11.0456 2.00000 95 -9.5006 2.00000 96 -9.3128 2.00000 97 -9.2936 2.00000 98 -9.1436 2.00000 99 -9.0986 2.00000 100 -8.9115 2.00000 101 -8.8778 2.00000 102 -8.6333 2.00000 103 -8.0277 2.00000 104 -7.8955 2.00000 105 -7.8141 2.00000 106 -7.7232 2.00000 107 -7.6962 2.00000 108 -7.6527 2.00000 109 -7.6182 2.00000 110 -7.5301 2.00000 111 -7.4793 2.00000 112 -7.4562 2.00000 113 -7.4534 2.00000 114 -7.4298 2.00000 115 -7.4149 2.00000 116 -7.3885 2.00000 117 -7.3660 2.00000 118 -7.3304 2.00000 119 -7.3255 2.00000 120 -7.2897 2.00000 121 -7.2684 2.00000 122 -7.2579 2.00000 123 -7.2323 2.00000 124 -7.1251 2.00000 125 -7.0417 2.00000 126 -7.0225 2.00000 127 -6.9908 2.00000 128 -6.9101 2.00000 129 -6.8239 2.00000 130 -6.7967 2.00000 131 -6.6644 2.00000 132 -6.6506 2.00000 133 -6.6142 2.00000 134 -6.6045 2.00000 135 -6.5684 2.00000 136 -6.5199 2.00000 137 -6.4538 2.00000 138 -6.4293 2.00000 139 -6.3684 2.00000 140 -6.2737 2.00000 141 -6.2463 2.00000 142 -6.2200 2.00000 143 -6.1094 2.00000 144 -6.0926 2.00000 145 -5.9843 2.00000 146 -5.9400 2.00000 147 -5.7342 2.00000 148 -5.7325 2.00000 149 -5.3106 2.00000 150 -5.2210 2.00000 151 -5.1228 2.00000 152 -5.0231 2.00000 153 -4.9646 2.00000 154 -4.9547 2.00000 155 -4.8747 2.00000 156 -4.7900 2.00000 157 -4.7390 2.00000 158 -4.6710 2.00000 159 -4.5647 2.00000 160 -4.5408 2.00000 161 -4.4756 2.00000 162 -4.3673 2.00000 163 -4.3530 2.00000 164 -4.3422 2.00000 165 -4.3393 2.00000 166 -4.3335 2.00000 167 -4.1644 2.00000 168 -4.1430 2.00000 169 -3.8040 2.00000 170 -3.7413 2.00000 171 -3.7369 2.00000 172 -3.6613 2.00000 173 -3.6270 2.00000 174 -3.6165 2.00000 175 -3.5476 2.00000 176 -3.5298 2.00000 177 -3.5176 2.00000 178 -3.4708 2.00000 179 -3.4363 2.00000 180 -3.4212 2.00000 181 -3.3513 2.00000 182 -3.3005 2.00000 183 -3.2794 2.00000 184 -3.2693 2.00000 185 -3.2375 2.00000 186 -3.1988 2.00000 187 -3.1879 2.00000 188 -3.1789 2.00000 189 -3.1444 2.00000 190 -3.1350 2.00000 191 -3.0675 2.00000 192 -3.0109 2.00000 193 -2.9857 2.00000 194 -2.9529 2.00000 195 -2.8997 2.00000 196 -2.8955 2.00000 197 -2.8745 2.00000 198 -2.8493 2.00000 199 -2.8008 2.00000 200 -2.7748 2.00000 201 -2.7660 2.00000 202 -2.7205 2.00000 203 -2.6132 2.00000 204 -2.6033 2.00000 205 -2.5938 2.00000 206 -2.5843 2.00000 207 -2.5822 2.00000 208 -2.5156 2.00000 209 -2.4178 2.00000 210 -2.3721 2.00000 211 -2.3062 2.00000 212 -2.2447 2.00000 213 -2.2256 2.00000 214 -2.2187 2.00000 215 -2.1902 2.00000 216 -2.1869 2.00000 217 -2.1642 2.00000 218 -2.1099 2.00000 219 -2.0332 2.00000 220 -1.9974 2.00000 221 -1.9946 2.00000 222 -1.8836 2.00000 223 -1.8667 2.00000 224 -1.8363 2.00000 225 -1.7574 2.00000 226 -1.7354 2.00000 227 -1.7306 2.00000 228 -1.6777 2.00000 229 -1.5584 2.00000 230 -1.5380 2.00000 231 -1.5354 2.00000 232 -1.4940 2.00000 233 -1.4777 2.00000 234 -1.4338 2.00000 235 -1.3913 2.00000 236 -1.3834 2.00000 237 -1.3265 2.00000 238 -1.2598 2.00000 239 -1.2540 2.00000 240 -1.2366 2.00000 241 -1.2342 2.00000 242 -1.1723 2.00000 243 -1.1719 2.00000 244 -1.1708 2.00000 245 -1.1700 2.00000 246 -1.1242 2.00000 247 -1.1069 2.00000 248 -1.0876 2.00000 249 -1.0655 2.00000 250 -1.0597 2.00000 251 -1.0583 2.00000 252 -1.0140 2.00000 253 -1.0088 2.00000 254 -0.9717 2.00000 255 -0.9565 2.00000 256 -0.9529 2.00000 257 -0.9393 2.00000 258 -0.9243 2.00000 259 -0.9052 2.00000 260 -0.8873 2.00000 261 -0.8587 2.00000 262 -0.8581 2.00000 263 -0.8544 2.00000 264 -0.8098 2.00000 265 -0.7966 2.00000 266 -0.7648 2.00000 267 -0.7622 2.00000 268 -0.7403 2.00000 269 -0.7381 2.00000 270 -0.6963 2.00000 271 -0.6838 2.00000 272 -0.6639 2.00000 273 -0.6459 2.00000 274 -0.6412 2.00000 275 -0.5918 2.00000 276 -0.5478 2.00000 277 -0.5303 2.00000 278 -0.5020 2.00000 279 -0.3333 2.00000 280 -0.3276 2.00000 281 5.2736 0.00000 282 5.4292 0.00000 283 5.4681 0.00000 284 6.0338 0.00000 285 6.6187 0.00000 286 6.6729 0.00000 287 6.8555 0.00000 288 6.9523 0.00000 289 7.0176 0.00000 290 7.0800 0.00000 291 7.0882 0.00000 292 7.1890 0.00000 293 7.3040 0.00000 294 7.3185 0.00000 295 7.3824 0.00000 296 7.3902 0.00000 297 7.4101 0.00000 298 7.4367 0.00000 299 7.4690 0.00000 300 7.5535 0.00000 301 7.5668 0.00000 302 7.7478 0.00000 303 7.7832 0.00000 304 7.8001 0.00000 305 7.8138 0.00000 306 7.8303 0.00000 307 7.8539 0.00000 308 7.8842 0.00000 309 7.9366 0.00000 310 7.9596 0.00000 311 7.9717 0.00000 312 8.0061 0.00000 313 8.0316 0.00000 314 8.0700 0.00000 315 8.0730 0.00000 316 8.1295 0.00000 317 8.1471 0.00000 318 8.1551 0.00000 319 8.1732 0.00000 320 8.2115 0.00000 321 8.2672 0.00000 322 8.3166 0.00000 323 8.3946 0.00000 324 8.4303 0.00000 325 8.4306 0.00000 326 8.4751 0.00000 327 8.4890 0.00000 328 8.5064 0.00000 329 8.5222 0.00000 330 8.5894 0.00000 331 8.6477 0.00000 332 8.6623 0.00000 333 8.6863 0.00000 334 8.7015 0.00000 335 8.7528 0.00000 336 8.7683 0.00000 337 8.7919 0.00000 338 8.7988 0.00000 339 8.8610 0.00000 340 8.8741 0.00000 341 8.8911 0.00000 342 8.8941 0.00000 343 8.9213 0.00000 344 9.0262 0.00000 345 9.0412 0.00000 346 9.0505 0.00000 347 9.1007 0.00000 348 9.1549 0.00000 349 9.1900 0.00000 350 9.1927 0.00000 351 9.2076 0.00000 352 9.2575 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0875 2.00000 2 -28.0875 2.00000 3 -27.7014 2.00000 4 -27.7013 2.00000 5 -27.5725 2.00000 6 -27.5724 2.00000 7 -27.5641 2.00000 8 -27.5640 2.00000 9 -23.4723 2.00000 10 -23.4620 2.00000 11 -23.4129 2.00000 12 -23.4091 2.00000 13 -23.1787 2.00000 14 -23.1728 2.00000 15 -23.1088 2.00000 16 -23.1039 2.00000 17 -19.9790 2.00000 18 -19.9360 2.00000 19 -19.8838 2.00000 20 -19.7932 2.00000 21 -19.7352 2.00000 22 -19.7240 2.00000 23 -19.7134 2.00000 24 -19.6915 2.00000 25 -19.6867 2.00000 26 -19.6640 2.00000 27 -19.6285 2.00000 28 -19.6266 2.00000 29 -19.6204 2.00000 30 -19.5629 2.00000 31 -19.5078 2.00000 32 -19.5005 2.00000 33 -19.4998 2.00000 34 -19.4952 2.00000 35 -19.4605 2.00000 36 -19.4563 2.00000 37 -19.2945 2.00000 38 -19.2616 2.00000 39 -19.2302 2.00000 40 -19.2231 2.00000 41 -19.2150 2.00000 42 -19.2068 2.00000 43 -19.2059 2.00000 44 -19.1924 2.00000 45 -19.1867 2.00000 46 -19.1667 2.00000 47 -19.1333 2.00000 48 -19.1163 2.00000 49 -19.0917 2.00000 50 -19.0776 2.00000 51 -19.0128 2.00000 52 -18.9767 2.00000 53 -18.9648 2.00000 54 -18.9555 2.00000 55 -18.9270 2.00000 56 -18.9127 2.00000 57 -18.8978 2.00000 58 -18.8958 2.00000 59 -18.8648 2.00000 60 -18.8452 2.00000 61 -18.8012 2.00000 62 -18.7758 2.00000 63 -13.3824 2.00000 64 -13.3818 2.00000 65 -12.8924 2.00000 66 -12.8896 2.00000 67 -12.8091 2.00000 68 -12.8060 2.00000 69 -12.6861 2.00000 70 -12.6794 2.00000 71 -11.6019 2.00000 72 -11.6012 2.00000 73 -11.5901 2.00000 74 -11.5882 2.00000 75 -11.5588 2.00000 76 -11.5581 2.00000 77 -11.2339 2.00000 78 -11.2329 2.00000 79 -11.2152 2.00000 80 -11.2089 2.00000 81 -11.1970 2.00000 82 -11.1959 2.00000 83 -11.1666 2.00000 84 -11.1579 2.00000 85 -11.1208 2.00000 86 -11.1154 2.00000 87 -11.0925 2.00000 88 -11.0875 2.00000 89 -11.0658 2.00000 90 -11.0624 2.00000 91 -11.0617 2.00000 92 -11.0609 2.00000 93 -11.0458 2.00000 94 -11.0445 2.00000 95 -9.4435 2.00000 96 -9.2630 2.00000 97 -9.2533 2.00000 98 -9.1677 2.00000 99 -9.0679 2.00000 100 -8.9569 2.00000 101 -8.9146 2.00000 102 -8.7490 2.00000 103 -8.0178 2.00000 104 -7.9304 2.00000 105 -7.9189 2.00000 106 -7.6971 2.00000 107 -7.6958 2.00000 108 -7.6565 2.00000 109 -7.5463 2.00000 110 -7.5302 2.00000 111 -7.5162 2.00000 112 -7.4692 2.00000 113 -7.4498 2.00000 114 -7.4440 2.00000 115 -7.4409 2.00000 116 -7.3992 2.00000 117 -7.3625 2.00000 118 -7.3546 2.00000 119 -7.3125 2.00000 120 -7.2779 2.00000 121 -7.2270 2.00000 122 -7.2140 2.00000 123 -7.2052 2.00000 124 -7.1304 2.00000 125 -7.0890 2.00000 126 -6.9745 2.00000 127 -6.9310 2.00000 128 -6.9180 2.00000 129 -6.7883 2.00000 130 -6.7362 2.00000 131 -6.7119 2.00000 132 -6.6694 2.00000 133 -6.6091 2.00000 134 -6.6039 2.00000 135 -6.5810 2.00000 136 -6.5136 2.00000 137 -6.4019 2.00000 138 -6.3570 2.00000 139 -6.3554 2.00000 140 -6.3203 2.00000 141 -6.2998 2.00000 142 -6.1819 2.00000 143 -6.1619 2.00000 144 -6.1337 2.00000 145 -5.9678 2.00000 146 -5.9523 2.00000 147 -5.7473 2.00000 148 -5.7056 2.00000 149 -5.3071 2.00000 150 -5.2317 2.00000 151 -5.0459 2.00000 152 -5.0364 2.00000 153 -4.9487 2.00000 154 -4.9377 2.00000 155 -4.9189 2.00000 156 -4.8036 2.00000 157 -4.7671 2.00000 158 -4.6495 2.00000 159 -4.5052 2.00000 160 -4.4945 2.00000 161 -4.4684 2.00000 162 -4.4538 2.00000 163 -4.4088 2.00000 164 -4.3742 2.00000 165 -4.3326 2.00000 166 -4.3281 2.00000 167 -4.2145 2.00000 168 -4.1963 2.00000 169 -3.7905 2.00000 170 -3.7614 2.00000 171 -3.7546 2.00000 172 -3.6400 2.00000 173 -3.6355 2.00000 174 -3.5855 2.00000 175 -3.4990 2.00000 176 -3.4567 2.00000 177 -3.4276 2.00000 178 -3.3974 2.00000 179 -3.3779 2.00000 180 -3.3616 2.00000 181 -3.3610 2.00000 182 -3.2785 2.00000 183 -3.2652 2.00000 184 -3.2287 2.00000 185 -3.2058 2.00000 186 -3.1925 2.00000 187 -3.1801 2.00000 188 -3.1786 2.00000 189 -3.1460 2.00000 190 -3.1189 2.00000 191 -3.0938 2.00000 192 -3.0903 2.00000 193 -2.9992 2.00000 194 -2.9873 2.00000 195 -2.9762 2.00000 196 -2.9023 2.00000 197 -2.8992 2.00000 198 -2.8836 2.00000 199 -2.8624 2.00000 200 -2.8051 2.00000 201 -2.7778 2.00000 202 -2.6959 2.00000 203 -2.6531 2.00000 204 -2.6427 2.00000 205 -2.6359 2.00000 206 -2.6322 2.00000 207 -2.5841 2.00000 208 -2.5673 2.00000 209 -2.3904 2.00000 210 -2.3684 2.00000 211 -2.3147 2.00000 212 -2.2512 2.00000 213 -2.2293 2.00000 214 -2.2267 2.00000 215 -2.1945 2.00000 216 -2.1783 2.00000 217 -2.1368 2.00000 218 -2.0283 2.00000 219 -1.9936 2.00000 220 -1.9703 2.00000 221 -1.9291 2.00000 222 -1.8703 2.00000 223 -1.8610 2.00000 224 -1.8558 2.00000 225 -1.7308 2.00000 226 -1.7193 2.00000 227 -1.7177 2.00000 228 -1.7133 2.00000 229 -1.5338 2.00000 230 -1.5178 2.00000 231 -1.5155 2.00000 232 -1.5021 2.00000 233 -1.4915 2.00000 234 -1.4729 2.00000 235 -1.4237 2.00000 236 -1.4097 2.00000 237 -1.3159 2.00000 238 -1.2867 2.00000 239 -1.2448 2.00000 240 -1.2051 2.00000 241 -1.1996 2.00000 242 -1.1754 2.00000 243 -1.1752 2.00000 244 -1.1657 2.00000 245 -1.1580 2.00000 246 -1.1419 2.00000 247 -1.1086 2.00000 248 -1.0986 2.00000 249 -1.0476 2.00000 250 -1.0332 2.00000 251 -1.0331 2.00000 252 -1.0029 2.00000 253 -0.9987 2.00000 254 -0.9938 2.00000 255 -0.9710 2.00000 256 -0.9567 2.00000 257 -0.9349 2.00000 258 -0.9225 2.00000 259 -0.9185 2.00000 260 -0.9163 2.00000 261 -0.8810 2.00000 262 -0.8665 2.00000 263 -0.8569 2.00000 264 -0.8326 2.00000 265 -0.8278 2.00000 266 -0.7838 2.00000 267 -0.7481 2.00000 268 -0.7466 2.00000 269 -0.7426 2.00000 270 -0.7363 2.00000 271 -0.7113 2.00000 272 -0.6660 2.00000 273 -0.6369 2.00000 274 -0.6259 2.00000 275 -0.5944 2.00000 276 -0.5587 2.00000 277 -0.5441 2.00000 278 -0.5111 2.00000 279 -0.3360 2.00000 280 -0.3091 2.00000 281 5.2890 0.00000 282 5.4842 0.00000 283 6.2537 0.00000 284 6.2825 0.00000 285 6.3692 0.00000 286 6.5215 0.00000 287 6.7195 0.00000 288 6.8049 0.00000 289 6.8226 0.00000 290 6.8942 0.00000 291 7.0099 0.00000 292 7.0648 0.00000 293 7.0956 0.00000 294 7.1741 0.00000 295 7.2781 0.00000 296 7.2965 0.00000 297 7.3321 0.00000 298 7.3809 0.00000 299 7.3838 0.00000 300 7.5445 0.00000 301 7.6335 0.00000 302 7.6432 0.00000 303 7.7057 0.00000 304 7.8058 0.00000 305 7.8157 0.00000 306 7.8189 0.00000 307 7.8550 0.00000 308 7.8835 0.00000 309 7.9948 0.00000 310 8.0087 0.00000 311 8.0316 0.00000 312 8.0496 0.00000 313 8.0621 0.00000 314 8.1004 0.00000 315 8.1297 0.00000 316 8.1923 0.00000 317 8.2152 0.00000 318 8.2583 0.00000 319 8.2639 0.00000 320 8.2902 0.00000 321 8.3092 0.00000 322 8.3162 0.00000 323 8.4249 0.00000 324 8.4508 0.00000 325 8.4717 0.00000 326 8.4833 0.00000 327 8.4889 0.00000 328 8.5765 0.00000 329 8.6156 0.00000 330 8.6470 0.00000 331 8.6653 0.00000 332 8.7032 0.00000 333 8.7717 0.00000 334 8.7737 0.00000 335 8.8279 0.00000 336 8.8286 0.00000 337 8.8653 0.00000 338 8.8689 0.00000 339 8.8733 0.00000 340 8.9138 0.00000 341 8.9266 0.00000 342 8.9381 0.00000 343 8.9548 0.00000 344 8.9675 0.00000 345 9.0155 0.00000 346 9.0636 0.00000 347 9.0751 0.00000 348 9.0795 0.00000 349 9.1128 0.00000 350 9.1627 0.00000 351 9.1850 0.00000 352 9.2428 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0875 2.00000 2 -28.0875 2.00000 3 -27.7013 2.00000 4 -27.7013 2.00000 5 -27.5724 2.00000 6 -27.5724 2.00000 7 -27.5641 2.00000 8 -27.5641 2.00000 9 -23.4715 2.00000 10 -23.4629 2.00000 11 -23.4139 2.00000 12 -23.4082 2.00000 13 -23.1794 2.00000 14 -23.1722 2.00000 15 -23.1083 2.00000 16 -23.1045 2.00000 17 -19.9791 2.00000 18 -19.9361 2.00000 19 -19.8838 2.00000 20 -19.7944 2.00000 21 -19.7285 2.00000 22 -19.7176 2.00000 23 -19.7162 2.00000 24 -19.6961 2.00000 25 -19.6897 2.00000 26 -19.6685 2.00000 27 -19.6371 2.00000 28 -19.6287 2.00000 29 -19.6070 2.00000 30 -19.5650 2.00000 31 -19.5070 2.00000 32 -19.5043 2.00000 33 -19.5007 2.00000 34 -19.4909 2.00000 35 -19.4585 2.00000 36 -19.4576 2.00000 37 -19.2906 2.00000 38 -19.2662 2.00000 39 -19.2298 2.00000 40 -19.2230 2.00000 41 -19.2147 2.00000 42 -19.2130 2.00000 43 -19.2059 2.00000 44 -19.1923 2.00000 45 -19.1893 2.00000 46 -19.1638 2.00000 47 -19.1265 2.00000 48 -19.1079 2.00000 49 -19.0958 2.00000 50 -19.0837 2.00000 51 -19.0146 2.00000 52 -18.9757 2.00000 53 -18.9649 2.00000 54 -18.9557 2.00000 55 -18.9278 2.00000 56 -18.9120 2.00000 57 -18.8967 2.00000 58 -18.8963 2.00000 59 -18.8655 2.00000 60 -18.8450 2.00000 61 -18.8009 2.00000 62 -18.7763 2.00000 63 -13.3822 2.00000 64 -13.3820 2.00000 65 -12.8914 2.00000 66 -12.8906 2.00000 67 -12.8077 2.00000 68 -12.8075 2.00000 69 -12.6827 2.00000 70 -12.6825 2.00000 71 -11.6018 2.00000 72 -11.6016 2.00000 73 -11.5894 2.00000 74 -11.5888 2.00000 75 -11.5585 2.00000 76 -11.5583 2.00000 77 -11.2335 2.00000 78 -11.2334 2.00000 79 -11.2133 2.00000 80 -11.2126 2.00000 81 -11.1962 2.00000 82 -11.1955 2.00000 83 -11.1623 2.00000 84 -11.1622 2.00000 85 -11.1182 2.00000 86 -11.1181 2.00000 87 -11.0899 2.00000 88 -11.0898 2.00000 89 -11.0646 2.00000 90 -11.0644 2.00000 91 -11.0610 2.00000 92 -11.0610 2.00000 93 -11.0452 2.00000 94 -11.0451 2.00000 95 -9.4465 2.00000 96 -9.2605 2.00000 97 -9.2473 2.00000 98 -9.1594 2.00000 99 -9.0737 2.00000 100 -8.9664 2.00000 101 -8.9187 2.00000 102 -8.7429 2.00000 103 -8.0183 2.00000 104 -7.9285 2.00000 105 -7.9204 2.00000 106 -7.7069 2.00000 107 -7.6960 2.00000 108 -7.6274 2.00000 109 -7.5742 2.00000 110 -7.5383 2.00000 111 -7.5324 2.00000 112 -7.4709 2.00000 113 -7.4507 2.00000 114 -7.4363 2.00000 115 -7.4074 2.00000 116 -7.3911 2.00000 117 -7.3755 2.00000 118 -7.3390 2.00000 119 -7.3124 2.00000 120 -7.2672 2.00000 121 -7.2344 2.00000 122 -7.2118 2.00000 123 -7.2082 2.00000 124 -7.1429 2.00000 125 -7.1029 2.00000 126 -6.9671 2.00000 127 -6.9316 2.00000 128 -6.9018 2.00000 129 -6.7771 2.00000 130 -6.7644 2.00000 131 -6.7251 2.00000 132 -6.6907 2.00000 133 -6.5948 2.00000 134 -6.5856 2.00000 135 -6.5819 2.00000 136 -6.5297 2.00000 137 -6.3845 2.00000 138 -6.3676 2.00000 139 -6.3216 2.00000 140 -6.3213 2.00000 141 -6.3154 2.00000 142 -6.1818 2.00000 143 -6.1544 2.00000 144 -6.1479 2.00000 145 -5.9660 2.00000 146 -5.9531 2.00000 147 -5.7342 2.00000 148 -5.7183 2.00000 149 -5.2793 2.00000 150 -5.2475 2.00000 151 -5.0669 2.00000 152 -5.0315 2.00000 153 -4.9576 2.00000 154 -4.9438 2.00000 155 -4.8637 2.00000 156 -4.8575 2.00000 157 -4.7147 2.00000 158 -4.6977 2.00000 159 -4.5021 2.00000 160 -4.4879 2.00000 161 -4.4575 2.00000 162 -4.4484 2.00000 163 -4.3941 2.00000 164 -4.3873 2.00000 165 -4.3500 2.00000 166 -4.3361 2.00000 167 -4.2192 2.00000 168 -4.1952 2.00000 169 -3.7992 2.00000 170 -3.7608 2.00000 171 -3.7380 2.00000 172 -3.6477 2.00000 173 -3.6240 2.00000 174 -3.5896 2.00000 175 -3.5062 2.00000 176 -3.4474 2.00000 177 -3.4181 2.00000 178 -3.4036 2.00000 179 -3.3763 2.00000 180 -3.3757 2.00000 181 -3.3557 2.00000 182 -3.2781 2.00000 183 -3.2744 2.00000 184 -3.2416 2.00000 185 -3.2120 2.00000 186 -3.1854 2.00000 187 -3.1805 2.00000 188 -3.1611 2.00000 189 -3.1387 2.00000 190 -3.1161 2.00000 191 -3.1009 2.00000 192 -3.0729 2.00000 193 -3.0135 2.00000 194 -2.9677 2.00000 195 -2.9571 2.00000 196 -2.9243 2.00000 197 -2.8795 2.00000 198 -2.8667 2.00000 199 -2.8310 2.00000 200 -2.8150 2.00000 201 -2.7779 2.00000 202 -2.7704 2.00000 203 -2.6561 2.00000 204 -2.6525 2.00000 205 -2.6266 2.00000 206 -2.6080 2.00000 207 -2.5884 2.00000 208 -2.5814 2.00000 209 -2.3823 2.00000 210 -2.3609 2.00000 211 -2.3082 2.00000 212 -2.2556 2.00000 213 -2.2334 2.00000 214 -2.2299 2.00000 215 -2.1810 2.00000 216 -2.1682 2.00000 217 -2.1476 2.00000 218 -2.0456 2.00000 219 -1.9888 2.00000 220 -1.9727 2.00000 221 -1.9240 2.00000 222 -1.8904 2.00000 223 -1.8632 2.00000 224 -1.8449 2.00000 225 -1.7380 2.00000 226 -1.7271 2.00000 227 -1.7247 2.00000 228 -1.7160 2.00000 229 -1.5214 2.00000 230 -1.5213 2.00000 231 -1.5163 2.00000 232 -1.5002 2.00000 233 -1.4832 2.00000 234 -1.4716 2.00000 235 -1.4231 2.00000 236 -1.3837 2.00000 237 -1.3164 2.00000 238 -1.3033 2.00000 239 -1.2320 2.00000 240 -1.2051 2.00000 241 -1.2025 2.00000 242 -1.1996 2.00000 243 -1.1759 2.00000 244 -1.1672 2.00000 245 -1.1616 2.00000 246 -1.1384 2.00000 247 -1.1266 2.00000 248 -1.0682 2.00000 249 -1.0504 2.00000 250 -1.0380 2.00000 251 -1.0342 2.00000 252 -1.0192 2.00000 253 -1.0062 2.00000 254 -0.9900 2.00000 255 -0.9782 2.00000 256 -0.9665 2.00000 257 -0.9541 2.00000 258 -0.9082 2.00000 259 -0.9020 2.00000 260 -0.8878 2.00000 261 -0.8714 2.00000 262 -0.8610 2.00000 263 -0.8392 2.00000 264 -0.8281 2.00000 265 -0.7952 2.00000 266 -0.7925 2.00000 267 -0.7755 2.00000 268 -0.7586 2.00000 269 -0.7413 2.00000 270 -0.7385 2.00000 271 -0.7088 2.00000 272 -0.6762 2.00000 273 -0.6565 2.00000 274 -0.6266 2.00000 275 -0.6088 2.00000 276 -0.5384 2.00000 277 -0.5383 2.00000 278 -0.5019 2.00000 279 -0.3335 2.00000 280 -0.3269 2.00000 281 5.4659 0.00000 282 5.7387 0.00000 283 5.8263 0.00000 284 5.9073 0.00000 285 6.4444 0.00000 286 6.4862 0.00000 287 6.6747 0.00000 288 6.8096 0.00000 289 6.8585 0.00000 290 6.9543 0.00000 291 7.0583 0.00000 292 7.1003 0.00000 293 7.2112 0.00000 294 7.2483 0.00000 295 7.2769 0.00000 296 7.3134 0.00000 297 7.3885 0.00000 298 7.4598 0.00000 299 7.4999 0.00000 300 7.5755 0.00000 301 7.6172 0.00000 302 7.6479 0.00000 303 7.6531 0.00000 304 7.7971 0.00000 305 7.8180 0.00000 306 7.8494 0.00000 307 7.8741 0.00000 308 7.9039 0.00000 309 7.9480 0.00000 310 7.9676 0.00000 311 7.9992 0.00000 312 8.0443 0.00000 313 8.0641 0.00000 314 8.0776 0.00000 315 8.1533 0.00000 316 8.1726 0.00000 317 8.1803 0.00000 318 8.2084 0.00000 319 8.2119 0.00000 320 8.2555 0.00000 321 8.3874 0.00000 322 8.4036 0.00000 323 8.4214 0.00000 324 8.4249 0.00000 325 8.4442 0.00000 326 8.4798 0.00000 327 8.5203 0.00000 328 8.5371 0.00000 329 8.5588 0.00000 330 8.5698 0.00000 331 8.6434 0.00000 332 8.6782 0.00000 333 8.6908 0.00000 334 8.7371 0.00000 335 8.7768 0.00000 336 8.7778 0.00000 337 8.8107 0.00000 338 8.8292 0.00000 339 8.8592 0.00000 340 8.9256 0.00000 341 8.9289 0.00000 342 8.9724 0.00000 343 9.0200 0.00000 344 9.0538 0.00000 345 9.0541 0.00000 346 9.0916 0.00000 347 9.1394 0.00000 348 9.1452 0.00000 349 9.1577 0.00000 350 9.2147 0.00000 351 9.2439 0.00000 352 9.2737 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0875 2.00000 2 -28.0875 2.00000 3 -27.7014 2.00000 4 -27.7013 2.00000 5 -27.5725 2.00000 6 -27.5724 2.00000 7 -27.5641 2.00000 8 -27.5640 2.00000 9 -23.4706 2.00000 10 -23.4638 2.00000 11 -23.4149 2.00000 12 -23.4073 2.00000 13 -23.1800 2.00000 14 -23.1717 2.00000 15 -23.1077 2.00000 16 -23.1051 2.00000 17 -19.9795 2.00000 18 -19.9362 2.00000 19 -19.8832 2.00000 20 -19.7927 2.00000 21 -19.7254 2.00000 22 -19.7183 2.00000 23 -19.7146 2.00000 24 -19.7075 2.00000 25 -19.6906 2.00000 26 -19.6573 2.00000 27 -19.6413 2.00000 28 -19.6298 2.00000 29 -19.6066 2.00000 30 -19.5668 2.00000 31 -19.5071 2.00000 32 -19.5067 2.00000 33 -19.5003 2.00000 34 -19.4879 2.00000 35 -19.4584 2.00000 36 -19.4570 2.00000 37 -19.2856 2.00000 38 -19.2687 2.00000 39 -19.2387 2.00000 40 -19.2163 2.00000 41 -19.2160 2.00000 42 -19.2130 2.00000 43 -19.2106 2.00000 44 -19.1921 2.00000 45 -19.1914 2.00000 46 -19.1600 2.00000 47 -19.1163 2.00000 48 -19.1060 2.00000 49 -19.0964 2.00000 50 -19.0910 2.00000 51 -19.0140 2.00000 52 -18.9768 2.00000 53 -18.9652 2.00000 54 -18.9561 2.00000 55 -18.9288 2.00000 56 -18.9111 2.00000 57 -18.8974 2.00000 58 -18.8948 2.00000 59 -18.8661 2.00000 60 -18.8447 2.00000 61 -18.8005 2.00000 62 -18.7767 2.00000 63 -13.3826 2.00000 64 -13.3816 2.00000 65 -12.8916 2.00000 66 -12.8904 2.00000 67 -12.8085 2.00000 68 -12.8064 2.00000 69 -12.6860 2.00000 70 -12.6793 2.00000 71 -11.6017 2.00000 72 -11.6017 2.00000 73 -11.5907 2.00000 74 -11.5875 2.00000 75 -11.5586 2.00000 76 -11.5583 2.00000 77 -11.2340 2.00000 78 -11.2329 2.00000 79 -11.2146 2.00000 80 -11.2100 2.00000 81 -11.1968 2.00000 82 -11.1964 2.00000 83 -11.1673 2.00000 84 -11.1570 2.00000 85 -11.1202 2.00000 86 -11.1167 2.00000 87 -11.0929 2.00000 88 -11.0871 2.00000 89 -11.0660 2.00000 90 -11.0622 2.00000 91 -11.0614 2.00000 92 -11.0614 2.00000 93 -11.0457 2.00000 94 -11.0445 2.00000 95 -9.4490 2.00000 96 -9.2543 2.00000 97 -9.2451 2.00000 98 -9.1500 2.00000 99 -9.0819 2.00000 100 -8.9717 2.00000 101 -8.9256 2.00000 102 -8.7371 2.00000 103 -8.0192 2.00000 104 -7.9272 2.00000 105 -7.9220 2.00000 106 -7.7167 2.00000 107 -7.6811 2.00000 108 -7.6232 2.00000 109 -7.6050 2.00000 110 -7.5309 2.00000 111 -7.5296 2.00000 112 -7.4420 2.00000 113 -7.4412 2.00000 114 -7.4294 2.00000 115 -7.4247 2.00000 116 -7.4227 2.00000 117 -7.3390 2.00000 118 -7.3284 2.00000 119 -7.3170 2.00000 120 -7.2803 2.00000 121 -7.2408 2.00000 122 -7.2230 2.00000 123 -7.2009 2.00000 124 -7.1655 2.00000 125 -7.0860 2.00000 126 -6.9610 2.00000 127 -6.9180 2.00000 128 -6.8810 2.00000 129 -6.8006 2.00000 130 -6.7936 2.00000 131 -6.7183 2.00000 132 -6.6654 2.00000 133 -6.6353 2.00000 134 -6.6338 2.00000 135 -6.5456 2.00000 136 -6.5043 2.00000 137 -6.3682 2.00000 138 -6.3646 2.00000 139 -6.3286 2.00000 140 -6.3248 2.00000 141 -6.3121 2.00000 142 -6.1802 2.00000 143 -6.1734 2.00000 144 -6.1335 2.00000 145 -5.9810 2.00000 146 -5.9347 2.00000 147 -5.7326 2.00000 148 -5.7248 2.00000 149 -5.2960 2.00000 150 -5.1944 2.00000 151 -5.0990 2.00000 152 -5.0252 2.00000 153 -4.9563 2.00000 154 -4.9485 2.00000 155 -4.8910 2.00000 156 -4.8439 2.00000 157 -4.7549 2.00000 158 -4.6453 2.00000 159 -4.5104 2.00000 160 -4.4758 2.00000 161 -4.4699 2.00000 162 -4.4367 2.00000 163 -4.4221 2.00000 164 -4.3676 2.00000 165 -4.3512 2.00000 166 -4.3444 2.00000 167 -4.2160 2.00000 168 -4.2024 2.00000 169 -3.7948 2.00000 170 -3.7602 2.00000 171 -3.7545 2.00000 172 -3.6662 2.00000 173 -3.5896 2.00000 174 -3.5814 2.00000 175 -3.4956 2.00000 176 -3.4266 2.00000 177 -3.4103 2.00000 178 -3.4056 2.00000 179 -3.3989 2.00000 180 -3.3820 2.00000 181 -3.3469 2.00000 182 -3.2940 2.00000 183 -3.2827 2.00000 184 -3.2390 2.00000 185 -3.1915 2.00000 186 -3.1811 2.00000 187 -3.1734 2.00000 188 -3.1621 2.00000 189 -3.1265 2.00000 190 -3.1181 2.00000 191 -3.1180 2.00000 192 -3.0710 2.00000 193 -3.0011 2.00000 194 -2.9870 2.00000 195 -2.9704 2.00000 196 -2.9447 2.00000 197 -2.8797 2.00000 198 -2.8422 2.00000 199 -2.8421 2.00000 200 -2.7979 2.00000 201 -2.7779 2.00000 202 -2.7644 2.00000 203 -2.6639 2.00000 204 -2.6552 2.00000 205 -2.6265 2.00000 206 -2.5982 2.00000 207 -2.5881 2.00000 208 -2.5724 2.00000 209 -2.4153 2.00000 210 -2.3377 2.00000 211 -2.3011 2.00000 212 -2.2691 2.00000 213 -2.2280 2.00000 214 -2.2254 2.00000 215 -2.1918 2.00000 216 -2.1592 2.00000 217 -2.1536 2.00000 218 -2.0260 2.00000 219 -1.9964 2.00000 220 -1.9731 2.00000 221 -1.9189 2.00000 222 -1.9082 2.00000 223 -1.8665 2.00000 224 -1.8539 2.00000 225 -1.7547 2.00000 226 -1.7306 2.00000 227 -1.7188 2.00000 228 -1.7150 2.00000 229 -1.5237 2.00000 230 -1.5202 2.00000 231 -1.5067 2.00000 232 -1.4885 2.00000 233 -1.4857 2.00000 234 -1.4725 2.00000 235 -1.4135 2.00000 236 -1.3716 2.00000 237 -1.3176 2.00000 238 -1.2912 2.00000 239 -1.2473 2.00000 240 -1.2349 2.00000 241 -1.2310 2.00000 242 -1.2010 2.00000 243 -1.1895 2.00000 244 -1.1760 2.00000 245 -1.1507 2.00000 246 -1.1421 2.00000 247 -1.0999 2.00000 248 -1.0965 2.00000 249 -1.0436 2.00000 250 -1.0338 2.00000 251 -1.0329 2.00000 252 -1.0152 2.00000 253 -1.0047 2.00000 254 -0.9872 2.00000 255 -0.9433 2.00000 256 -0.9411 2.00000 257 -0.9264 2.00000 258 -0.9127 2.00000 259 -0.9040 2.00000 260 -0.8923 2.00000 261 -0.8786 2.00000 262 -0.8765 2.00000 263 -0.8614 2.00000 264 -0.8165 2.00000 265 -0.8102 2.00000 266 -0.7919 2.00000 267 -0.7591 2.00000 268 -0.7516 2.00000 269 -0.7471 2.00000 270 -0.7397 2.00000 271 -0.7102 2.00000 272 -0.6688 2.00000 273 -0.6391 2.00000 274 -0.6383 2.00000 275 -0.6365 2.00000 276 -0.5563 2.00000 277 -0.5256 2.00000 278 -0.4970 2.00000 279 -0.3341 2.00000 280 -0.3203 2.00000 281 5.5695 0.00000 282 5.7287 0.00000 283 6.0066 0.00000 284 6.0453 0.00000 285 6.0993 0.00000 286 6.2023 0.00000 287 6.4685 0.00000 288 6.6821 0.00000 289 7.0149 0.00000 290 7.0175 0.00000 291 7.1377 0.00000 292 7.1624 0.00000 293 7.1913 0.00000 294 7.3636 0.00000 295 7.4186 0.00000 296 7.4196 0.00000 297 7.4268 0.00000 298 7.4580 0.00000 299 7.4910 0.00000 300 7.5715 0.00000 301 7.5927 0.00000 302 7.6876 0.00000 303 7.7682 0.00000 304 7.7871 0.00000 305 7.8078 0.00000 306 7.8300 0.00000 307 7.8469 0.00000 308 7.8626 0.00000 309 7.9548 0.00000 310 7.9768 0.00000 311 8.0153 0.00000 312 8.0419 0.00000 313 8.0732 0.00000 314 8.0994 0.00000 315 8.1089 0.00000 316 8.1215 0.00000 317 8.2060 0.00000 318 8.2218 0.00000 319 8.2278 0.00000 320 8.2745 0.00000 321 8.3124 0.00000 322 8.3427 0.00000 323 8.3719 0.00000 324 8.3997 0.00000 325 8.4949 0.00000 326 8.5065 0.00000 327 8.5065 0.00000 328 8.5462 0.00000 329 8.5497 0.00000 330 8.5637 0.00000 331 8.5725 0.00000 332 8.6456 0.00000 333 8.6802 0.00000 334 8.7255 0.00000 335 8.7507 0.00000 336 8.7930 0.00000 337 8.8179 0.00000 338 8.8298 0.00000 339 8.9003 0.00000 340 8.9110 0.00000 341 8.9288 0.00000 342 8.9308 0.00000 343 8.9348 0.00000 344 9.0610 0.00000 345 9.0735 0.00000 346 9.1056 0.00000 347 9.1681 0.00000 348 9.1745 0.00000 349 9.2012 0.00000 350 9.2343 0.00000 351 9.2363 0.00000 352 9.2944 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.128 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.128 -2.145 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.752 0.000 0.000 -16.505 0.000 0.000 -0.000 -0.001 0.000 -16.755 0.001 0.000 -16.508 0.001 -0.002 -0.002 0.000 0.001 -16.754 0.000 0.001 -16.508 -0.000 -0.000 -16.505 0.000 0.000 -16.255 0.000 0.000 -0.000 -0.001 0.000 -16.508 0.001 0.000 -16.258 0.001 -0.002 -0.002 0.000 0.001 -16.508 0.000 0.001 -16.257 0.000 0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.009 -0.031 0.000 0.010 0.031 0.000 0.000 0.001 -0.001 0.001 -0.006 0.216 0.000 0.063 0.017 0.000 -0.056 -0.001 0.000 0.000 -0.001 -0.000 -0.001 0.000 0.000 3.410 0.000 0.000 -1.374 0.000 0.000 0.034 0.002 0.000 0.000 0.000 -0.009 0.063 0.000 3.150 0.010 0.000 -1.156 0.001 0.000 0.000 0.029 -0.010 -0.002 -0.031 0.017 0.000 0.010 3.261 0.000 0.001 -1.254 0.000 0.000 -0.016 -0.009 -0.009 0.000 0.000 -1.374 0.000 0.000 1.351 0.000 0.000 -0.026 -0.002 0.000 0.000 0.000 0.010 -0.056 0.000 -1.156 0.001 0.000 1.172 -0.013 0.000 0.000 -0.024 0.012 0.002 0.031 -0.001 0.000 0.001 -1.254 0.000 -0.013 1.258 0.000 0.000 0.012 0.008 0.011 0.000 0.000 0.034 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.029 -0.016 0.000 -0.024 0.012 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.010 -0.009 0.000 0.012 0.008 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.002 -0.009 0.000 0.002 0.011 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998148 Edisp (eV): -12.72775 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.87888 1160.87888 1160.87888 Ewald -5471.31562 -8344.41047 -7239.08552 -0.00000 -0.00000 424.65420 Hartree 5788.85912 3899.41102 4336.83654 -0.00003 0.00001 304.29027 E(xc) -2510.09456 -2514.87339 -2510.94600 0.00015 0.00003 1.21705 Local -8611.37643 -4061.90988 -5381.34423 0.00181 -0.00001 -714.17974 n-local -688.55881 -697.12117 -687.85968 -0.01399 0.00001 -1.56831 augment 157.68464 170.96653 155.58955 -0.00146 -0.00011 0.11952 Kinetic 10190.35669 10403.09008 10179.58325 0.06193 0.00257 -14.48215 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.61776 -14.99586 -13.87704 -0.00000 0.00000 0.33576 ------------------------------------------------------------------------------------- Total 2.81614 1.03574 -0.22425 0.00000 0.00000 0.38660 in kB 3.03338 1.11564 -0.24154 0.00000 0.00000 0.41643 external pressure = 1.30 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.44 direct lattice vectors reciprocal lattice vectors 19.741714754 0.000000000 -0.222674748 0.050709596 -0.062810155 0.004914717 9.870857377 7.960496174 -0.111337374 0.000000000 0.125620310 0.000000000 -0.918325497 0.000000000 9.475197078 0.001191716 0.000000000 0.105654202 length of vectors 19.742970534 12.681313840 9.519594602 0.080874799 0.125620310 0.105660922 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.116E+03 -.418E-05 0.497E+02 0.115E+03 -.215E-12 -.500E+02 0.705E+00 0.000E+00 0.284E+00 0.139E-02 -.558E-06 0.172E-02 0.116E+03 0.418E-05 -.497E+02 -.115E+03 0.686E-12 0.500E+02 -.705E+00 0.000E+00 -.284E+00 -.139E-02 0.558E-06 -.172E-02 -.146E+03 -.689E-05 0.768E+02 0.146E+03 0.196E-10 -.764E+02 0.510E+00 0.339E-20 -.347E+00 -.506E-02 0.779E-06 -.126E-02 0.146E+03 0.689E-05 -.768E+02 -.146E+03 -.645E-11 0.764E+02 -.510E+00 -.339E-20 0.347E+00 0.506E-02 -.779E-06 0.126E-02 -.257E+02 -.732E+02 -.631E+02 0.252E+02 0.728E+02 0.636E+02 0.382E+00 0.406E+00 -.412E+00 0.192E-02 -.347E-02 0.149E-02 0.257E+02 -.732E+02 0.631E+02 -.252E+02 0.728E+02 -.636E+02 -.382E+00 0.406E+00 0.412E+00 -.192E-02 -.347E-02 -.149E-02 0.257E+02 0.732E+02 0.631E+02 -.252E+02 -.728E+02 -.636E+02 -.382E+00 -.406E+00 0.412E+00 -.192E-02 0.347E-02 -.149E-02 -.257E+02 0.732E+02 -.631E+02 0.252E+02 -.728E+02 0.636E+02 0.382E+00 -.406E+00 -.412E+00 0.192E-02 0.347E-02 0.149E-02 -.886E-12 0.831E-13 -.224E-11 0.226E-12 -.944E-15 0.151E-12 0.464E-26 0.000E+00 0.000E+00 -.302E-12 -.277E-13 -.941E-12 0.273E-13 0.531E-13 0.453E-14 0.757E-12 -.101E-12 0.158E-13 -.106E-26 0.000E+00 0.404E-27 0.360E-12 0.556E-12 0.639E-12 -.519E-13 -.387E-13 -.277E-13 -.339E-12 -.924E-13 -.569E-12 -.404E-27 0.000E+00 0.323E-26 0.370E-13 -.251E-12 -.938E-12 -.320E-12 -.523E-12 0.178E-11 -.436E-12 -.133E-12 -.105E-12 -.808E-27 0.000E+00 0.000E+00 0.608E-12 0.482E-12 -.117E-11 0.225E+01 -.229E+01 0.140E+01 -.223E+01 0.247E+01 -.165E+01 -.232E-01 -.166E+00 0.144E+00 0.164E-03 -.120E-02 -.287E-04 -.225E+01 -.229E+01 -.140E+01 0.223E+01 0.247E+01 0.165E+01 0.232E-01 -.166E+00 -.144E+00 -.164E-03 -.120E-02 0.287E-04 -.225E+01 0.229E+01 -.140E+01 0.223E+01 -.247E+01 0.165E+01 0.232E-01 0.166E+00 -.144E+00 -.164E-03 0.120E-02 0.287E-04 0.225E+01 0.229E+01 0.140E+01 -.223E+01 -.247E+01 -.165E+01 -.232E-01 0.166E+00 0.144E+00 0.164E-03 0.120E-02 -.287E-04 -.477E+02 0.476E+00 -.956E+01 0.466E+02 -.213E+01 0.983E+01 0.105E+01 0.165E+01 -.218E+00 -.293E-02 -.586E-03 0.127E-03 0.477E+02 0.476E+00 0.956E+01 -.466E+02 -.213E+01 -.983E+01 -.105E+01 0.165E+01 0.218E+00 0.293E-02 -.585E-03 -.127E-03 0.477E+02 -.476E+00 0.956E+01 -.466E+02 0.213E+01 -.983E+01 -.105E+01 -.165E+01 0.218E+00 0.293E-02 0.586E-03 -.127E-03 -.477E+02 -.476E+00 -.956E+01 0.466E+02 0.213E+01 0.983E+01 0.105E+01 -.165E+01 -.218E+00 -.293E-02 0.585E-03 0.127E-03 0.559E+02 -.105E+02 0.461E+01 -.585E+02 0.120E+02 -.476E+01 0.265E+01 -.154E+01 0.111E+00 0.616E-03 -.117E-02 -.236E-02 -.559E+02 -.105E+02 -.461E+01 0.585E+02 0.120E+02 0.476E+01 -.265E+01 -.154E+01 -.111E+00 -.616E-03 -.117E-02 0.236E-02 -.559E+02 0.105E+02 -.461E+01 0.585E+02 -.120E+02 0.476E+01 -.265E+01 0.154E+01 -.111E+00 -.616E-03 0.117E-02 0.236E-02 0.559E+02 0.105E+02 0.461E+01 -.585E+02 -.120E+02 -.476E+01 0.265E+01 0.154E+01 0.111E+00 0.616E-03 0.117E-02 -.236E-02 -.148E+02 0.295E-06 -.546E+02 0.144E+02 0.521E-12 0.547E+02 0.446E+00 0.542E-19 -.568E-01 -.210E-02 0.578E-06 -.434E-02 0.148E+02 -.295E-06 0.546E+02 -.144E+02 0.283E-11 -.547E+02 -.446E+00 -.542E-19 0.568E-01 0.210E-02 -.578E-06 0.434E-02 0.258E+02 -.302E-06 0.543E+02 -.263E+02 -.107E-10 -.549E+02 0.569E+00 -.271E-19 0.565E+00 -.208E-02 0.519E-06 0.412E-02 -.258E+02 0.302E-06 -.543E+02 0.263E+02 0.100E-10 0.549E+02 -.569E+00 0.271E-19 -.565E+00 0.208E-02 -.519E-06 -.412E-02 0.250E+02 -.817E+02 0.327E+02 -.253E+02 0.818E+02 -.332E+02 0.392E+00 -.788E-01 0.385E+00 0.183E-02 -.120E-02 0.415E-03 -.250E+02 -.817E+02 -.327E+02 0.253E+02 0.818E+02 0.332E+02 -.392E+00 -.788E-01 -.385E+00 -.183E-02 -.120E-02 -.415E-03 -.250E+02 0.817E+02 -.327E+02 0.253E+02 -.818E+02 0.332E+02 -.392E+00 0.788E-01 -.385E+00 -.183E-02 0.120E-02 -.415E-03 0.250E+02 0.817E+02 0.327E+02 -.253E+02 -.818E+02 -.332E+02 0.392E+00 0.788E-01 0.385E+00 0.183E-02 0.120E-02 0.415E-03 0.169E+02 -.231E+03 0.103E+03 -.265E+02 0.267E+03 -.124E+03 0.960E+01 -.357E+02 0.202E+02 0.573E-04 0.259E-02 -.489E-02 -.169E+02 -.231E+03 -.103E+03 0.265E+02 0.267E+03 0.124E+03 -.960E+01 -.357E+02 -.202E+02 -.570E-04 0.259E-02 0.489E-02 -.169E+02 0.231E+03 -.103E+03 0.265E+02 -.267E+03 0.124E+03 -.960E+01 0.357E+02 -.202E+02 -.573E-04 -.259E-02 0.489E-02 0.169E+02 0.231E+03 0.103E+03 -.265E+02 -.267E+03 -.124E+03 0.960E+01 0.357E+02 0.202E+02 0.570E-04 -.259E-02 -.489E-02 0.111E+02 0.217E+03 0.107E+03 -.184E+02 -.253E+03 -.129E+03 0.740E+01 0.366E+02 0.225E+02 -.149E-03 -.216E-02 -.544E-02 -.111E+02 0.217E+03 -.107E+03 0.184E+02 -.253E+03 0.129E+03 -.740E+01 0.366E+02 -.225E+02 0.150E-03 -.216E-02 0.544E-02 -.111E+02 -.217E+03 -.107E+03 0.184E+02 0.253E+03 0.129E+03 -.740E+01 -.366E+02 -.225E+02 0.149E-03 0.216E-02 0.544E-02 0.111E+02 -.217E+03 0.107E+03 -.184E+02 0.253E+03 -.129E+03 0.740E+01 -.366E+02 0.225E+02 -.150E-03 0.216E-02 -.544E-02 0.426E+02 0.955E+01 -.230E+03 -.573E+02 -.107E+02 0.271E+03 0.148E+02 0.104E+01 -.410E+02 -.869E-03 -.137E-02 -.348E-02 -.426E+02 0.955E+01 0.230E+03 0.573E+02 -.107E+02 -.271E+03 -.148E+02 0.104E+01 0.410E+02 0.869E-03 -.136E-02 0.348E-02 -.426E+02 -.955E+01 0.230E+03 0.573E+02 0.107E+02 -.271E+03 -.148E+02 -.104E+01 0.410E+02 0.869E-03 0.137E-02 0.348E-02 0.426E+02 -.955E+01 -.230E+03 -.573E+02 0.107E+02 0.271E+03 0.148E+02 -.104E+01 -.410E+02 -.869E-03 0.136E-02 -.348E-02 -.714E+01 -.202E+03 0.102E+03 -.155E+01 0.236E+03 -.120E+03 0.878E+01 -.345E+02 0.171E+02 0.301E-02 -.320E-02 -.104E-02 0.714E+01 -.202E+03 -.102E+03 0.155E+01 0.236E+03 0.120E+03 -.878E+01 -.345E+02 -.171E+02 -.301E-02 -.320E-02 0.104E-02 0.714E+01 0.202E+03 -.102E+03 0.155E+01 -.236E+03 0.120E+03 -.878E+01 0.345E+02 -.171E+02 -.301E-02 0.320E-02 0.104E-02 -.714E+01 0.202E+03 0.102E+03 -.155E+01 -.236E+03 -.120E+03 0.878E+01 0.345E+02 0.171E+02 0.301E-02 0.320E-02 -.104E-02 0.176E+01 0.185E+03 0.112E+03 -.122E+02 -.217E+03 -.129E+03 0.105E+02 0.317E+02 0.171E+02 -.326E-02 0.153E-02 -.112E-01 -.176E+01 0.185E+03 -.112E+03 0.122E+02 -.217E+03 0.129E+03 -.105E+02 0.317E+02 -.171E+02 0.326E-02 0.153E-02 0.112E-01 -.176E+01 -.185E+03 -.112E+03 0.122E+02 0.217E+03 0.129E+03 -.105E+02 -.317E+02 -.171E+02 0.326E-02 -.153E-02 0.112E-01 0.176E+01 -.185E+03 0.112E+03 -.122E+02 0.217E+03 -.129E+03 0.105E+02 -.317E+02 0.171E+02 -.326E-02 -.153E-02 -.112E-01 0.223E+02 -.237E+02 -.216E+03 -.353E+02 0.254E+02 0.255E+03 0.131E+02 -.170E+01 -.389E+02 -.559E-03 0.233E-02 -.178E-02 -.223E+02 -.237E+02 0.216E+03 0.353E+02 0.254E+02 -.255E+03 -.131E+02 -.170E+01 0.389E+02 0.560E-03 0.233E-02 0.178E-02 -.223E+02 0.237E+02 0.216E+03 0.353E+02 -.254E+02 -.255E+03 -.131E+02 0.170E+01 0.389E+02 0.559E-03 -.233E-02 0.178E-02 0.223E+02 0.237E+02 -.216E+03 -.353E+02 -.254E+02 0.255E+03 0.131E+02 0.170E+01 -.389E+02 -.560E-03 -.233E-02 -.178E-02 -.237E+03 -.516E+02 -.193E+02 0.277E+03 0.583E+02 0.246E+02 -.404E+02 -.668E+01 -.537E+01 -.227E-02 -.412E-04 0.372E-02 0.237E+03 -.516E+02 0.193E+02 -.277E+03 0.583E+02 -.246E+02 0.404E+02 -.668E+01 0.537E+01 0.227E-02 -.407E-04 -.372E-02 0.237E+03 0.516E+02 0.193E+02 -.277E+03 -.583E+02 -.246E+02 0.404E+02 0.668E+01 0.537E+01 0.227E-02 0.412E-04 -.372E-02 -.237E+03 0.516E+02 -.193E+02 0.277E+03 -.583E+02 0.246E+02 -.404E+02 0.668E+01 -.537E+01 -.227E-02 0.407E-04 0.372E-02 -.279E+03 0.190E+02 0.183E+01 0.326E+03 -.218E+02 -.434E+00 -.472E+02 0.281E+01 -.147E+01 -.737E-03 0.110E-02 -.344E-02 0.279E+03 0.190E+02 -.183E+01 -.326E+03 -.218E+02 0.434E+00 0.472E+02 0.281E+01 0.147E+01 0.737E-03 0.110E-02 0.344E-02 0.279E+03 -.190E+02 -.183E+01 -.326E+03 0.218E+02 0.434E+00 0.472E+02 -.281E+01 0.147E+01 0.737E-03 -.110E-02 0.344E-02 -.279E+03 -.190E+02 0.183E+01 0.326E+03 0.218E+02 -.434E+00 -.472E+02 -.281E+01 -.147E+01 -.737E-03 -.110E-02 -.344E-02 -.717E+01 -.137E-04 -.113E+03 -.124E+02 0.124E-11 0.841E+02 0.195E+02 -.271E-19 0.293E+02 0.173E-02 0.221E-06 -.127E-01 0.717E+01 0.137E-04 0.113E+03 0.124E+02 -.162E-11 -.841E+02 -.195E+02 0.271E-19 -.293E+02 -.173E-02 -.221E-06 0.127E-01 -.629E+01 0.138E-05 -.108E+03 0.491E+01 0.596E-12 0.748E+02 0.135E+01 -.271E-19 0.332E+02 -.813E-02 0.665E-07 0.347E-02 0.629E+01 -.138E-05 0.108E+03 -.491E+01 -.263E-12 -.748E+02 -.135E+01 0.271E-19 -.332E+02 0.813E-02 -.665E-07 -.347E-02 0.284E+02 0.508E+02 -.614E+01 -.337E+02 -.188E+02 -.313E+01 0.528E+01 -.320E+02 0.927E+01 -.188E-02 -.286E-02 -.440E-02 -.284E+02 0.508E+02 0.614E+01 0.337E+02 -.188E+02 0.313E+01 -.528E+01 -.320E+02 -.927E+01 0.188E-02 -.286E-02 0.440E-02 -.284E+02 -.508E+02 0.614E+01 0.337E+02 0.188E+02 0.313E+01 -.528E+01 0.320E+02 -.927E+01 0.188E-02 0.286E-02 0.440E-02 0.284E+02 -.508E+02 -.614E+01 -.337E+02 0.188E+02 -.313E+01 0.528E+01 0.320E+02 0.927E+01 -.188E-02 0.286E-02 -.440E-02 0.245E+02 -.116E+03 0.143E+03 -.631E+02 0.113E+03 -.155E+03 0.386E+02 0.317E+01 0.117E+02 0.728E-03 -.219E-02 -.424E-02 -.245E+02 -.116E+03 -.143E+03 0.631E+02 0.113E+03 0.155E+03 -.386E+02 0.317E+01 -.117E+02 -.728E-03 -.219E-02 0.424E-02 -.245E+02 0.116E+03 -.143E+03 0.631E+02 -.113E+03 0.155E+03 -.386E+02 -.317E+01 -.117E+02 -.728E-03 0.219E-02 0.424E-02 0.245E+02 0.116E+03 0.143E+03 -.631E+02 -.113E+03 -.155E+03 0.386E+02 -.317E+01 0.117E+02 0.728E-03 0.219E-02 -.424E-02 0.102E+02 0.822E+02 0.110E+03 -.449E+02 -.652E+02 -.118E+03 0.346E+02 -.169E+02 0.802E+01 -.439E-03 0.489E-02 0.977E-02 -.102E+02 0.822E+02 -.110E+03 0.449E+02 -.652E+02 0.118E+03 -.346E+02 -.169E+02 -.802E+01 0.440E-03 0.489E-02 -.977E-02 -.102E+02 -.822E+02 -.110E+03 0.449E+02 0.652E+02 0.118E+03 -.346E+02 0.169E+02 -.802E+01 0.439E-03 -.489E-02 -.977E-02 0.102E+02 -.822E+02 0.110E+03 -.449E+02 0.652E+02 -.118E+03 0.346E+02 0.169E+02 0.802E+01 -.440E-03 -.489E-02 0.977E-02 -.229E+02 0.260E+02 -.270E+02 0.447E+02 -.363E+01 0.394E+02 -.218E+02 -.223E+02 -.125E+02 -.534E-02 0.691E-02 -.456E-02 0.229E+02 0.260E+02 0.270E+02 -.447E+02 -.363E+01 -.394E+02 0.218E+02 -.223E+02 0.125E+02 0.534E-02 0.690E-02 0.456E-02 0.229E+02 -.260E+02 0.270E+02 -.447E+02 0.363E+01 -.394E+02 0.218E+02 0.223E+02 0.125E+02 0.534E-02 -.691E-02 0.456E-02 -.229E+02 -.260E+02 -.270E+02 0.447E+02 0.363E+01 0.394E+02 -.218E+02 0.223E+02 -.125E+02 -.534E-02 -.690E-02 -.456E-02 0.470E+02 -.685E-05 -.474E+02 -.763E+02 -.152E-11 0.249E+02 0.292E+02 -.271E-19 0.224E+02 -.429E-02 -.220E-06 0.748E-02 -.470E+02 0.685E-05 0.474E+02 0.763E+02 0.278E-11 -.249E+02 -.292E+02 0.271E-19 -.224E+02 0.429E-02 0.220E-06 -.748E-02 -.749E+02 -.778E-05 -.235E+02 0.830E+02 -.519E-12 0.239E+02 -.794E+01 0.847E-21 -.252E+00 -.838E-03 0.874E-07 -.113E-02 0.749E+02 0.778E-05 0.235E+02 -.830E+02 -.337E-12 -.239E+02 0.794E+01 -.847E-21 0.252E+00 0.838E-03 -.874E-07 0.113E-02 0.178E+02 -.103E-05 -.961E+02 -.203E+02 -.109E-11 0.104E+03 0.249E+01 0.000E+00 -.803E+01 -.273E-03 0.316E-07 -.579E-03 -.178E+02 0.103E-05 0.961E+02 0.203E+02 0.898E-12 -.104E+03 -.249E+01 0.000E+00 0.803E+01 0.273E-03 -.316E-07 0.579E-03 -.523E+02 0.652E-06 -.451E+02 0.591E+02 0.290E-13 0.486E+02 -.668E+01 0.000E+00 -.346E+01 -.667E-03 -.216E-07 0.298E-04 0.523E+02 -.652E-06 0.451E+02 -.591E+02 0.839E-13 -.486E+02 0.668E+01 0.000E+00 0.346E+01 0.667E-03 0.216E-07 -.298E-04 0.528E+02 -.114E-05 -.842E+02 -.585E+02 0.124E-12 0.905E+02 0.579E+01 0.424E-21 -.616E+01 0.200E-03 0.266E-07 -.522E-03 -.528E+02 0.114E-05 0.842E+02 0.585E+02 -.880E-14 -.905E+02 -.579E+01 -.424E-21 0.616E+01 -.200E-03 -.266E-07 0.522E-03 -.343E+02 0.269E+02 -.488E+02 0.385E+02 -.288E+02 0.541E+02 -.426E+01 0.185E+01 -.517E+01 -.483E-05 -.977E-04 0.343E-03 0.343E+02 0.269E+02 0.488E+02 -.385E+02 -.288E+02 -.541E+02 0.426E+01 0.185E+01 0.517E+01 0.482E-05 -.978E-04 -.343E-03 0.343E+02 -.269E+02 0.488E+02 -.385E+02 0.288E+02 -.541E+02 0.426E+01 -.185E+01 0.517E+01 0.483E-05 0.977E-04 -.343E-03 -.343E+02 -.269E+02 -.488E+02 0.385E+02 0.288E+02 0.541E+02 -.426E+01 -.185E+01 -.517E+01 -.482E-05 0.978E-04 0.343E-03 0.400E+02 0.640E+02 0.201E+02 -.441E+02 -.700E+02 -.222E+02 0.407E+01 0.604E+01 0.214E+01 -.338E-03 0.244E-03 0.165E-03 -.400E+02 0.640E+02 -.201E+02 0.441E+02 -.700E+02 0.222E+02 -.407E+01 0.604E+01 -.214E+01 0.338E-03 0.244E-03 -.165E-03 -.400E+02 -.640E+02 -.201E+02 0.441E+02 0.700E+02 0.222E+02 -.407E+01 -.604E+01 -.214E+01 0.338E-03 -.244E-03 -.165E-03 0.400E+02 -.640E+02 0.201E+02 -.441E+02 0.700E+02 -.222E+02 0.407E+01 -.604E+01 0.214E+01 -.338E-03 -.244E-03 0.165E-03 -.577E+02 -.169E+02 0.556E+02 0.643E+02 0.161E+02 -.604E+02 -.650E+01 0.859E+00 0.478E+01 0.163E-03 -.541E-03 -.164E-03 0.577E+02 -.169E+02 -.556E+02 -.643E+02 0.161E+02 0.604E+02 0.650E+01 0.859E+00 -.478E+01 -.163E-03 -.541E-03 0.165E-03 0.577E+02 0.169E+02 -.556E+02 -.643E+02 -.161E+02 0.604E+02 0.650E+01 -.859E+00 -.478E+01 -.163E-03 0.541E-03 0.164E-03 -.577E+02 0.169E+02 0.556E+02 0.643E+02 -.161E+02 -.604E+02 -.650E+01 -.859E+00 0.478E+01 0.163E-03 0.541E-03 -.165E-03 -.318E+02 -.439E+02 -.227E+02 0.343E+02 0.471E+02 0.293E+02 -.261E+01 -.320E+01 -.661E+01 0.290E-03 -.143E-03 0.439E-03 0.318E+02 -.439E+02 0.227E+02 -.343E+02 0.471E+02 -.293E+02 0.261E+01 -.320E+01 0.661E+01 -.290E-03 -.143E-03 -.439E-03 0.318E+02 0.439E+02 0.227E+02 -.343E+02 -.471E+02 -.293E+02 0.261E+01 0.320E+01 0.661E+01 -.290E-03 0.143E-03 -.439E-03 -.318E+02 0.439E+02 -.227E+02 0.343E+02 -.471E+02 0.293E+02 -.261E+01 0.320E+01 -.661E+01 0.290E-03 0.143E-03 0.439E-03 -.581E+02 0.290E+02 0.578E+02 0.642E+02 -.303E+02 -.634E+02 -.606E+01 0.124E+01 0.562E+01 -.464E-04 0.487E-03 0.323E-03 0.581E+02 0.290E+02 -.578E+02 -.642E+02 -.303E+02 0.634E+02 0.606E+01 0.124E+01 -.562E+01 0.466E-04 0.487E-03 -.323E-03 0.581E+02 -.290E+02 -.578E+02 -.642E+02 0.303E+02 0.634E+02 0.606E+01 -.124E+01 -.562E+01 0.464E-04 -.487E-03 -.323E-03 -.581E+02 -.290E+02 0.578E+02 0.642E+02 0.303E+02 -.634E+02 -.606E+01 -.124E+01 0.562E+01 -.466E-04 -.487E-03 0.323E-03 -.208E+02 0.489E+02 -.272E+02 0.225E+02 -.531E+02 0.338E+02 -.152E+01 0.415E+01 -.666E+01 -.722E-04 0.442E-03 0.573E-03 0.208E+02 0.489E+02 0.272E+02 -.225E+02 -.531E+02 -.338E+02 0.152E+01 0.415E+01 0.666E+01 0.722E-04 0.442E-03 -.573E-03 0.208E+02 -.489E+02 0.272E+02 -.225E+02 0.531E+02 -.338E+02 0.152E+01 -.415E+01 0.666E+01 0.722E-04 -.442E-03 -.573E-03 -.208E+02 -.489E+02 -.272E+02 0.225E+02 0.531E+02 0.338E+02 -.152E+01 -.415E+01 -.666E+01 -.722E-04 -.442E-03 0.573E-03 -.531E+01 0.797E+02 -.383E+00 0.609E+01 -.875E+02 -.510E+00 -.829E+00 0.770E+01 0.886E+00 -.440E-03 -.106E-04 -.508E-03 0.531E+01 0.797E+02 0.383E+00 -.609E+01 -.875E+02 0.510E+00 0.829E+00 0.770E+01 -.886E+00 0.439E-03 -.107E-04 0.508E-03 0.531E+01 -.797E+02 0.383E+00 -.609E+01 0.875E+02 0.510E+00 0.829E+00 -.770E+01 -.886E+00 0.440E-03 0.106E-04 0.508E-03 -.531E+01 -.797E+02 -.383E+00 0.609E+01 0.875E+02 -.510E+00 -.829E+00 -.770E+01 0.886E+00 -.439E-03 0.107E-04 -.508E-03 0.467E+02 -.114E+02 0.184E+02 -.535E+02 0.132E+02 -.218E+02 0.694E+01 -.178E+01 0.341E+01 -.715E-03 0.196E-03 -.493E-03 -.467E+02 -.114E+02 -.184E+02 0.535E+02 0.132E+02 0.218E+02 -.694E+01 -.178E+01 -.341E+01 0.715E-03 0.196E-03 0.493E-03 -.467E+02 0.114E+02 -.184E+02 0.535E+02 -.132E+02 0.218E+02 -.694E+01 0.178E+01 -.341E+01 0.715E-03 -.196E-03 0.493E-03 0.467E+02 0.114E+02 0.184E+02 -.535E+02 -.132E+02 -.218E+02 0.694E+01 0.178E+01 0.341E+01 -.715E-03 -.196E-03 -.493E-03 -.577E+02 -.471E-05 0.158E+02 0.648E+02 -.216E-12 -.183E+02 -.712E+01 0.000E+00 0.244E+01 0.901E-03 -.180E-07 0.270E-03 0.577E+02 0.471E-05 -.158E+02 -.648E+02 0.610E-12 0.183E+02 0.712E+01 0.000E+00 -.244E+01 -.901E-03 0.180E-07 -.270E-03 0.127E+02 -.221E-06 -.779E+02 -.130E+02 -.387E-12 0.860E+02 0.235E+00 0.847E-21 -.807E+01 -.338E-04 -.736E-07 0.610E-03 -.127E+02 0.221E-06 0.779E+02 0.130E+02 0.646E-12 -.860E+02 -.235E+00 -.847E-21 0.807E+01 0.338E-04 0.736E-07 -.610E-03 ----------------------------------------------------------------------------------------------- -.774E-10 -.361E-10 -.213E-09 -.764E-13 0.202E-12 -.199E-12 -.338E-13 -.577E-14 0.160E-13 -.245E-11 -.577E-11 -.119E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42849 0.00000 3.90968 -0.047377 -0.000000 -0.009439 5.39490 0.00000 5.34285 0.047377 -0.000000 0.009439 2.83688 0.00000 8.61424 0.068773 -0.000000 0.008741 15.98651 0.00000 0.63829 -0.068773 -0.000000 -0.008741 22.85216 4.89777 7.73394 -0.025229 0.011859 0.005158 15.71294 4.89777 1.29591 0.025229 0.011859 -0.005158 5.84208 3.06273 1.40725 0.025229 -0.011859 -0.005158 12.98131 3.06273 7.84527 -0.025229 -0.011859 0.005158 9.41169 0.00000 4.62626 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.47627 3.98025 4.68193 -0.000000 -0.000000 0.000000 14.34712 3.98025 4.57059 -0.000000 -0.000000 0.000000 19.54499 4.00831 2.16157 0.001080 0.002432 -0.109218 19.02011 4.00831 6.86828 -0.001080 0.002432 0.109218 9.14925 3.95219 6.97961 -0.001080 -0.002432 0.109218 9.67414 3.95219 2.27291 0.001080 -0.002432 -0.109218 21.20079 5.25947 4.66776 -0.066558 -0.011449 0.070197 17.36432 5.25947 4.36208 0.066558 -0.011449 -0.070197 7.49346 2.70102 4.47342 0.066558 0.011449 -0.070197 11.32993 2.70102 4.77910 -0.066558 0.011449 0.070197 16.92133 2.72884 9.18135 0.014804 -0.017212 -0.057094 21.64377 2.72884 -0.15151 -0.014804 -0.017212 0.057094 11.77292 5.23165 -0.04017 -0.014804 0.017212 0.057094 7.05047 5.23165 9.29269 0.014804 0.017212 -0.057094 3.85222 0.00000 2.37214 0.097815 -0.000000 0.085750 14.97117 0.00000 6.88038 -0.097815 -0.000000 -0.085750 2.10175 0.00000 5.50428 0.013702 -0.000000 0.017610 16.72163 0.00000 3.74824 -0.013702 -0.000000 -0.017610 23.28139 6.16933 1.06535 -0.013891 0.015902 -0.009120 15.28371 6.16933 7.96450 0.013891 0.015902 0.009120 5.41285 1.79117 8.07584 0.013891 -0.015902 0.009120 13.41054 1.79117 1.17668 -0.013891 -0.015902 -0.009120 20.28080 3.85381 8.46328 -0.032598 0.088293 -0.106448 18.28430 3.85381 0.56657 0.032598 0.088293 0.106448 8.41344 4.10668 0.67791 0.032598 -0.088293 0.106448 10.40995 4.10668 8.57461 -0.032598 -0.088293 -0.106448 20.82391 4.14635 3.76930 0.010168 0.053609 0.113226 17.74119 4.14635 5.26055 -0.010168 0.053609 -0.113226 7.87034 3.81414 5.37189 -0.010168 -0.053609 -0.113226 10.95305 3.81414 3.88063 0.010168 -0.053609 0.113226 20.59059 5.08179 6.00136 0.048789 -0.061462 -0.134560 17.97451 5.08179 3.02849 -0.048789 -0.061462 0.134560 8.10365 2.87870 3.13983 -0.048789 0.061462 0.134560 10.71974 2.87870 6.11269 0.048789 0.061462 -0.134560 20.75813 6.56032 4.06119 0.049646 0.017198 -0.048119 17.80697 6.56032 4.96865 -0.049646 0.017198 0.048119 7.93611 1.40017 5.07999 -0.049646 -0.017198 0.048119 10.88728 1.40017 4.17253 0.049646 -0.017198 -0.048119 20.19554 1.44213 8.73631 -0.066382 -0.061585 -0.040855 18.36956 1.44213 0.29354 0.066382 -0.061585 0.040855 8.49870 6.51836 0.40488 0.066382 0.061585 0.040855 10.32469 6.51836 8.84764 -0.066382 0.061585 -0.040855 21.10139 2.92990 1.22070 -0.019648 -0.012191 0.071194 17.46372 2.92990 7.80915 0.019648 -0.012191 -0.071194 7.59286 5.03060 7.92049 0.019648 0.012191 -0.071194 11.23053 5.03060 1.33204 -0.019648 0.012191 0.071194 22.68469 5.33923 4.80693 -0.080158 0.019602 -0.028188 15.88041 5.33923 4.22292 0.080158 0.019602 0.028188 6.00955 2.62127 4.33426 0.080158 -0.019602 0.028188 12.81384 2.62127 4.91827 -0.080158 -0.019602 -0.028188 3.36709 2.64709 0.09795 0.124797 0.044477 -0.040858 15.45629 2.64709 9.15457 -0.124797 0.044477 0.040858 25.32715 5.31341 9.04323 -0.124797 -0.044477 0.040858 13.23795 5.31341 -0.01338 0.124797 -0.044477 -0.040858 0.77916 0.00000 1.92121 -0.103729 -0.000000 0.061164 18.04423 0.00000 7.33131 0.103729 -0.000000 -0.061164 9.93588 0.00000 6.56018 -0.049171 -0.000000 0.091761 8.88751 0.00000 2.69234 0.049171 -0.000000 -0.091761 3.55524 2.68478 6.00489 -0.052893 0.027135 -0.027671 15.26815 2.68478 3.24763 0.052893 0.027135 0.027671 25.13900 5.27572 3.13630 0.052893 -0.027135 0.027671 13.42610 5.27572 5.89355 -0.052893 -0.027135 -0.027671 20.28231 5.81449 1.44090 -0.053626 -0.022432 0.021638 18.28279 5.81449 7.58895 0.053626 -0.022432 -0.021638 8.41193 2.14601 7.70029 0.053626 0.022432 -0.021638 10.41146 2.14601 1.55224 -0.053626 0.022432 0.021638 19.52370 2.14965 6.06576 -0.003539 0.087523 0.110352 19.04141 2.14965 2.96409 0.003539 0.087523 -0.110352 9.17055 5.81085 3.07543 0.003539 -0.087523 -0.110352 9.65284 5.81085 6.17710 -0.003539 -0.087523 0.110352 3.58186 2.99027 3.12152 -0.070962 0.107922 0.000944 15.24153 2.99027 6.13100 0.070962 0.107922 -0.000944 25.11239 4.97022 6.01966 0.070962 -0.107922 -0.000944 13.45272 4.97022 3.01018 -0.070962 -0.107922 0.000944 12.17812 0.00000 7.96212 -0.100703 -0.000000 -0.049995 6.64527 0.00000 1.29040 0.100703 -0.000000 0.049995 1.76146 0.00000 1.96580 0.221751 -0.000000 0.048540 17.06193 0.00000 7.28672 -0.221751 -0.000000 -0.048540 0.49675 0.00000 2.85332 -0.051421 -0.000000 -0.035253 18.32663 0.00000 6.39920 0.051421 -0.000000 0.035253 10.81343 0.00000 7.02920 0.118905 -0.000000 0.011584 8.00996 0.00000 2.22333 -0.118905 -0.000000 -0.011584 9.27507 0.00000 7.27181 0.041075 -0.000000 0.080624 9.54832 0.00000 1.98072 -0.041075 -0.000000 -0.080624 4.16754 2.39066 6.74836 0.000697 -0.042051 0.033231 14.65585 2.39066 2.50416 -0.000697 -0.042051 -0.033231 24.52671 5.56984 2.39283 -0.000697 0.042051 -0.033231 14.03840 5.56984 6.63702 0.000697 0.042051 0.033231 3.03857 1.88021 5.73607 -0.008008 0.081145 0.015253 15.78482 1.88021 3.51646 0.008008 0.081145 -0.015253 25.65568 6.08029 3.40512 0.008008 -0.081145 -0.015253 12.90943 6.08029 5.62473 -0.008008 -0.081145 0.015253 21.08118 5.71146 0.87914 0.091050 -0.008040 -0.031402 17.48393 5.71146 8.15071 -0.091050 -0.008040 0.031402 7.61307 2.24903 8.26205 -0.091050 0.008040 0.031402 11.21032 2.24903 0.99048 0.091050 0.008040 -0.031402 20.63311 6.21624 2.27528 -0.094823 0.040925 -0.062963 17.93199 6.21624 6.75457 0.094823 0.040925 0.062963 8.06113 1.74425 6.86591 0.094823 -0.040925 0.062963 10.76225 1.74425 2.38662 -0.094823 -0.040925 -0.062963 20.24768 1.99982 5.42946 0.065008 -0.033035 -0.013875 18.31743 1.99982 3.60039 -0.065008 -0.033035 0.013875 8.44657 5.96068 3.71173 -0.065008 0.033035 0.013875 10.37682 5.96068 5.54080 0.065008 0.033035 -0.013875 19.73674 1.63061 6.87687 0.159167 0.003686 -0.026955 18.82837 1.63061 2.15297 -0.159167 0.003686 0.026955 8.95751 6.32989 2.26431 -0.159167 -0.003686 0.026955 9.86588 6.32989 6.98821 0.159167 -0.003686 -0.026955 3.67913 2.01434 3.00467 -0.017130 -0.062074 0.004120 15.14425 2.01434 6.24785 0.017130 -0.062074 -0.004120 25.01511 5.94615 6.13651 0.017130 0.062074 -0.004120 13.54999 5.94615 2.89333 -0.017130 0.062074 0.004120 22.45714 3.19859 2.47086 0.078230 -0.021996 -0.003707 16.10796 3.19859 6.55899 -0.078230 -0.021996 0.003707 6.23711 4.76191 6.67033 -0.078230 0.021996 0.003707 12.58628 4.76191 2.58220 0.078230 0.021996 -0.003707 13.12398 0.00000 7.66583 0.023679 -0.000000 -0.022640 5.69941 0.00000 1.58669 -0.023679 -0.000000 0.022640 12.17483 0.00000 8.94503 -0.038696 -0.000000 -0.057721 6.64856 0.00000 0.30749 0.038696 -0.000000 0.057721 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8838637066 eV energy without entropy= -688.8838637066 energy(sigma->0) = -688.88386371 d Force = 0.1985731E-01[ 0.160E-01, 0.238E-01] d Energy = 0.2102532E-01-0.117E-02 d Force = 0.4285015E+01[ 0.439E+01, 0.418E+01] d Ewald = 0.6169784E+01-0.188E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.021025 1 .order -0.020967 -0.025173 -0.016762 (g-gl).g = 0.128E+00 g.g = 0.123E+00 gl.gl = 0.896E-01 g(Force) = 0.117E+00 g(Stress)= 0.622E-02 ortho = 0.323E-03 gamma = 1.42908 trial = 0.20356 opt step = 0.56734 (harmonic = 0.60919) maximal distance =0.05816723 next E = -688.899171 (d E = -0.03633) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1850718E-01 (-0.1608329E+01) number of electron 560.0000014 magnetization augmentation part 35.1010551 magnetization free energy = -0.676137596518E+03 energy without entropy= -0.676137596518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2657583E-01 (-0.3191671E-01) number of electron 560.0000014 magnetization augmentation part 35.1155887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0119 1.0119 free energy = -0.676164172350E+03 energy without entropy= -0.676164172350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1547801E-02 (-0.7755760E-03) number of electron 560.0000014 magnetization augmentation part 35.1179867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4716 0.9967 1.9465 free energy = -0.676162624549E+03 energy without entropy= -0.676162624549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1274201E-03 (-0.4363901E-03) number of electron 560.0000014 magnetization augmentation part 35.1152609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 2.3060 0.9838 0.9838 free energy = -0.676162751969E+03 energy without entropy= -0.676162751969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4863821E-04 (-0.7050951E-04) number of electron 560.0000014 magnetization augmentation part 35.1153391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 2.4405 0.8383 1.0881 1.0881 free energy = -0.676162800607E+03 energy without entropy= -0.676162800607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1680056E-04 (-0.1573180E-04) number of electron 560.0000014 magnetization augmentation part 35.1152463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3505 2.4764 1.1482 1.1482 0.9898 0.9898 free energy = -0.676162817408E+03 energy without entropy= -0.676162817408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.2971996E-05 (-0.1730858E-05) number of electron 560.0000014 magnetization augmentation part 35.1152463 magnetization free energy = -0.676162814436E+03 energy without entropy= -0.676162814436E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3526 2 -35.3526 3 -34.9625 4 -34.9625 5 -34.8315 6 -34.8315 7 -34.8315 8 -34.8315 9 -38.8036 10 -38.9675 11 -38.8113 12 -38.8113 13 -38.8703 14 -38.8703 15 -38.8703 16 -38.8703 17 -95.0140 18 -95.0140 19 -95.0140 20 -95.0140 21 -94.7237 22 -94.7237 23 -94.7237 24 -94.7237 25 -93.7156 26 -93.7156 27 -93.2947 28 -93.2947 29 -93.0466 30 -93.0466 31 -93.0466 32 -93.0466 33 -74.3012 34 -74.3012 35 -74.3012 36 -74.3012 37 -74.5407 38 -74.5407 39 -74.5407 40 -74.5407 41 -74.5284 42 -74.5284 43 -74.5284 44 -74.5284 45 -74.6620 46 -74.6620 47 -74.6620 48 -74.6620 49 -74.5042 50 -74.5042 51 -74.5042 52 -74.5042 53 -74.3780 54 -74.3780 55 -74.3780 56 -74.3780 57 -74.6003 58 -74.6003 59 -74.6003 60 -74.6003 61 -74.0292 62 -74.0292 63 -74.0292 64 -74.0292 65 -75.0492 66 -75.0492 67 -74.6004 68 -74.6004 69 -74.8808 70 -74.8808 71 -74.8808 72 -74.8808 73 -74.7902 74 -74.7902 75 -74.7902 76 -74.7902 77 -75.1318 78 -75.1318 79 -75.1318 80 -75.1318 81 -74.9304 82 -74.9304 83 -74.9304 84 -74.9304 85 -74.7392 86 -74.7392 87 -38.5209 88 -38.5209 89 -38.9554 90 -38.9554 91 -37.7620 92 -37.7620 93 -38.6574 94 -38.6574 95 -38.0010 96 -38.0010 97 -38.0010 98 -38.0010 99 -38.3542 100 -38.3542 101 -38.3542 102 -38.3542 103 -38.2644 104 -38.2644 105 -38.2644 106 -38.2644 107 -38.3348 108 -38.3347 109 -38.3348 110 -38.3347 111 -38.7954 112 -38.7955 113 -38.7954 114 -38.7955 115 -38.5714 116 -38.5713 117 -38.5714 118 -38.5713 119 -38.4418 120 -38.4418 121 -38.4418 122 -38.4418 123 -38.2478 124 -38.2477 125 -38.2478 126 -38.2477 127 -38.2535 128 -38.2535 129 -38.3714 130 -38.3714 E-fermi : -0.0553 XC(G=0): -8.6720 alpha+bet : -7.9237 Fermi energy: -0.0552699504 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0742 2.00000 2 -28.0741 2.00000 3 -27.7017 2.00000 4 -27.7016 2.00000 5 -27.5681 2.00000 6 -27.5681 2.00000 7 -27.5596 2.00000 8 -27.5595 2.00000 9 -23.4801 2.00000 10 -23.4701 2.00000 11 -23.4209 2.00000 12 -23.4172 2.00000 13 -23.1734 2.00000 14 -23.1674 2.00000 15 -23.1032 2.00000 16 -23.0982 2.00000 17 -19.9556 2.00000 18 -19.9114 2.00000 19 -19.8412 2.00000 20 -19.7935 2.00000 21 -19.7278 2.00000 22 -19.7050 2.00000 23 -19.6933 2.00000 24 -19.6855 2.00000 25 -19.6768 2.00000 26 -19.6432 2.00000 27 -19.6304 2.00000 28 -19.6201 2.00000 29 -19.5860 2.00000 30 -19.5637 2.00000 31 -19.4905 2.00000 32 -19.4798 2.00000 33 -19.4794 2.00000 34 -19.4772 2.00000 35 -19.4459 2.00000 36 -19.4399 2.00000 37 -19.2948 2.00000 38 -19.2635 2.00000 39 -19.2393 2.00000 40 -19.2387 2.00000 41 -19.2255 2.00000 42 -19.2225 2.00000 43 -19.2173 2.00000 44 -19.2154 2.00000 45 -19.1717 2.00000 46 -19.1379 2.00000 47 -19.1150 2.00000 48 -19.0791 2.00000 49 -19.0644 2.00000 50 -19.0514 2.00000 51 -19.0273 2.00000 52 -18.9841 2.00000 53 -18.9839 2.00000 54 -18.9722 2.00000 55 -18.9173 2.00000 56 -18.9023 2.00000 57 -18.8990 2.00000 58 -18.8950 2.00000 59 -18.8485 2.00000 60 -18.8327 2.00000 61 -18.7849 2.00000 62 -18.7656 2.00000 63 -13.3887 2.00000 64 -13.3870 2.00000 65 -12.8896 2.00000 66 -12.8876 2.00000 67 -12.8056 2.00000 68 -12.8037 2.00000 69 -12.6818 2.00000 70 -12.6770 2.00000 71 -11.5877 2.00000 72 -11.5874 2.00000 73 -11.5764 2.00000 74 -11.5747 2.00000 75 -11.5435 2.00000 76 -11.5434 2.00000 77 -11.2322 2.00000 78 -11.2311 2.00000 79 -11.2157 2.00000 80 -11.2101 2.00000 81 -11.1965 2.00000 82 -11.1956 2.00000 83 -11.1614 2.00000 84 -11.1539 2.00000 85 -11.1168 2.00000 86 -11.1114 2.00000 87 -11.0886 2.00000 88 -11.0838 2.00000 89 -11.0625 2.00000 90 -11.0581 2.00000 91 -11.0579 2.00000 92 -11.0555 2.00000 93 -11.0415 2.00000 94 -11.0406 2.00000 95 -9.4830 2.00000 96 -9.3179 2.00000 97 -9.2990 2.00000 98 -9.1296 2.00000 99 -9.1132 2.00000 100 -8.8784 2.00000 101 -8.8524 2.00000 102 -8.6952 2.00000 103 -8.0243 2.00000 104 -7.8764 2.00000 105 -7.7695 2.00000 106 -7.6839 2.00000 107 -7.6638 2.00000 108 -7.6405 2.00000 109 -7.5835 2.00000 110 -7.5575 2.00000 111 -7.4801 2.00000 112 -7.4451 2.00000 113 -7.4441 2.00000 114 -7.4422 2.00000 115 -7.4007 2.00000 116 -7.3736 2.00000 117 -7.3395 2.00000 118 -7.3388 2.00000 119 -7.2871 2.00000 120 -7.2686 2.00000 121 -7.2613 2.00000 122 -7.2352 2.00000 123 -7.1889 2.00000 124 -7.0836 2.00000 125 -7.0407 2.00000 126 -7.0069 2.00000 127 -6.9655 2.00000 128 -6.8782 2.00000 129 -6.8162 2.00000 130 -6.7783 2.00000 131 -6.6671 2.00000 132 -6.6622 2.00000 133 -6.6499 2.00000 134 -6.6062 2.00000 135 -6.5868 2.00000 136 -6.5050 2.00000 137 -6.4215 2.00000 138 -6.4109 2.00000 139 -6.3613 2.00000 140 -6.2636 2.00000 141 -6.2542 2.00000 142 -6.2282 2.00000 143 -6.1035 2.00000 144 -6.0893 2.00000 145 -5.9697 2.00000 146 -5.9663 2.00000 147 -5.7547 2.00000 148 -5.7112 2.00000 149 -5.3003 2.00000 150 -5.2619 2.00000 151 -5.0588 2.00000 152 -5.0071 2.00000 153 -4.9370 2.00000 154 -4.9196 2.00000 155 -4.8911 2.00000 156 -4.7874 2.00000 157 -4.7865 2.00000 158 -4.6512 2.00000 159 -4.5574 2.00000 160 -4.5138 2.00000 161 -4.4826 2.00000 162 -4.4362 2.00000 163 -4.3613 2.00000 164 -4.3486 2.00000 165 -4.3376 2.00000 166 -4.2920 2.00000 167 -4.1574 2.00000 168 -4.1569 2.00000 169 -3.7754 2.00000 170 -3.7529 2.00000 171 -3.7375 2.00000 172 -3.6664 2.00000 173 -3.6539 2.00000 174 -3.6146 2.00000 175 -3.5486 2.00000 176 -3.5169 2.00000 177 -3.5089 2.00000 178 -3.4867 2.00000 179 -3.4274 2.00000 180 -3.3755 2.00000 181 -3.3180 2.00000 182 -3.3056 2.00000 183 -3.2983 2.00000 184 -3.2921 2.00000 185 -3.2109 2.00000 186 -3.2078 2.00000 187 -3.1944 2.00000 188 -3.1671 2.00000 189 -3.1607 2.00000 190 -3.1367 2.00000 191 -3.0679 2.00000 192 -2.9991 2.00000 193 -2.9774 2.00000 194 -2.9546 2.00000 195 -2.9284 2.00000 196 -2.8726 2.00000 197 -2.8622 2.00000 198 -2.8418 2.00000 199 -2.8384 2.00000 200 -2.7954 2.00000 201 -2.7826 2.00000 202 -2.7163 2.00000 203 -2.6298 2.00000 204 -2.6176 2.00000 205 -2.5841 2.00000 206 -2.5719 2.00000 207 -2.5523 2.00000 208 -2.5295 2.00000 209 -2.3950 2.00000 210 -2.3829 2.00000 211 -2.2836 2.00000 212 -2.2458 2.00000 213 -2.2395 2.00000 214 -2.2389 2.00000 215 -2.1790 2.00000 216 -2.1737 2.00000 217 -2.1522 2.00000 218 -2.1130 2.00000 219 -2.0593 2.00000 220 -1.9942 2.00000 221 -1.9817 2.00000 222 -1.8716 2.00000 223 -1.8562 2.00000 224 -1.8323 2.00000 225 -1.7346 2.00000 226 -1.7345 2.00000 227 -1.7071 2.00000 228 -1.6634 2.00000 229 -1.5616 2.00000 230 -1.5472 2.00000 231 -1.5408 2.00000 232 -1.5135 2.00000 233 -1.4656 2.00000 234 -1.4627 2.00000 235 -1.4159 2.00000 236 -1.3578 2.00000 237 -1.3038 2.00000 238 -1.2816 2.00000 239 -1.2276 2.00000 240 -1.2079 2.00000 241 -1.2038 2.00000 242 -1.1830 2.00000 243 -1.1759 2.00000 244 -1.1658 2.00000 245 -1.1479 2.00000 246 -1.1193 2.00000 247 -1.1030 2.00000 248 -1.0966 2.00000 249 -1.0646 2.00000 250 -1.0508 2.00000 251 -1.0471 2.00000 252 -1.0235 2.00000 253 -0.9935 2.00000 254 -0.9646 2.00000 255 -0.9634 2.00000 256 -0.9472 2.00000 257 -0.9282 2.00000 258 -0.9114 2.00000 259 -0.9036 2.00000 260 -0.8881 2.00000 261 -0.8806 2.00000 262 -0.8559 2.00000 263 -0.8282 2.00000 264 -0.8158 2.00000 265 -0.8139 2.00000 266 -0.7820 2.00000 267 -0.7443 2.00000 268 -0.7302 2.00000 269 -0.7263 2.00000 270 -0.7212 2.00000 271 -0.6712 2.00000 272 -0.6652 2.00000 273 -0.6239 2.00000 274 -0.6200 2.00000 275 -0.5797 2.00000 276 -0.5715 2.00000 277 -0.5386 2.00000 278 -0.5094 2.00000 279 -0.3253 2.00000 280 -0.3158 2.00000 281 4.6934 0.00000 282 5.8557 0.00000 283 6.0572 0.00000 284 6.3545 0.00000 285 6.4610 0.00000 286 6.6114 0.00000 287 6.7145 0.00000 288 6.7147 0.00000 289 6.8701 0.00000 290 6.9584 0.00000 291 7.0761 0.00000 292 7.1294 0.00000 293 7.1295 0.00000 294 7.2291 0.00000 295 7.2880 0.00000 296 7.2966 0.00000 297 7.3526 0.00000 298 7.4643 0.00000 299 7.5135 0.00000 300 7.6326 0.00000 301 7.6711 0.00000 302 7.7065 0.00000 303 7.7558 0.00000 304 7.7601 0.00000 305 7.8232 0.00000 306 7.8520 0.00000 307 7.8639 0.00000 308 7.9052 0.00000 309 7.9284 0.00000 310 8.0078 0.00000 311 8.0310 0.00000 312 8.0338 0.00000 313 8.0715 0.00000 314 8.1243 0.00000 315 8.1550 0.00000 316 8.1784 0.00000 317 8.1799 0.00000 318 8.2118 0.00000 319 8.2203 0.00000 320 8.2401 0.00000 321 8.2788 0.00000 322 8.3226 0.00000 323 8.3335 0.00000 324 8.3920 0.00000 325 8.4682 0.00000 326 8.4692 0.00000 327 8.5118 0.00000 328 8.5252 0.00000 329 8.5804 0.00000 330 8.6298 0.00000 331 8.6352 0.00000 332 8.6744 0.00000 333 8.6971 0.00000 334 8.7225 0.00000 335 8.7611 0.00000 336 8.7636 0.00000 337 8.8057 0.00000 338 8.8199 0.00000 339 8.8625 0.00000 340 8.8775 0.00000 341 8.9047 0.00000 342 8.9369 0.00000 343 8.9924 0.00000 344 9.0081 0.00000 345 9.0548 0.00000 346 9.0756 0.00000 347 9.0996 0.00000 348 9.1087 0.00000 349 9.1438 0.00000 350 9.1701 0.00000 351 9.2087 0.00000 352 9.2947 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0742 2.00000 2 -28.0742 2.00000 3 -27.7016 2.00000 4 -27.7016 2.00000 5 -27.5681 2.00000 6 -27.5681 2.00000 7 -27.5596 2.00000 8 -27.5596 2.00000 9 -23.4793 2.00000 10 -23.4710 2.00000 11 -23.4218 2.00000 12 -23.4163 2.00000 13 -23.1739 2.00000 14 -23.1669 2.00000 15 -23.1026 2.00000 16 -23.0989 2.00000 17 -19.9555 2.00000 18 -19.9112 2.00000 19 -19.8415 2.00000 20 -19.7954 2.00000 21 -19.7199 2.00000 22 -19.7114 2.00000 23 -19.6835 2.00000 24 -19.6827 2.00000 25 -19.6770 2.00000 26 -19.6599 2.00000 27 -19.6274 2.00000 28 -19.6259 2.00000 29 -19.5785 2.00000 30 -19.5647 2.00000 31 -19.4889 2.00000 32 -19.4830 2.00000 33 -19.4788 2.00000 34 -19.4751 2.00000 35 -19.4429 2.00000 36 -19.4428 2.00000 37 -19.2918 2.00000 38 -19.2659 2.00000 39 -19.2383 2.00000 40 -19.2372 2.00000 41 -19.2294 2.00000 42 -19.2277 2.00000 43 -19.2162 2.00000 44 -19.2134 2.00000 45 -19.1763 2.00000 46 -19.1345 2.00000 47 -19.1077 2.00000 48 -19.0733 2.00000 49 -19.0682 2.00000 50 -19.0571 2.00000 51 -19.0264 2.00000 52 -18.9853 2.00000 53 -18.9848 2.00000 54 -18.9716 2.00000 55 -18.9180 2.00000 56 -18.9016 2.00000 57 -18.8983 2.00000 58 -18.8955 2.00000 59 -18.8486 2.00000 60 -18.8325 2.00000 61 -18.7847 2.00000 62 -18.7659 2.00000 63 -13.3878 2.00000 64 -13.3878 2.00000 65 -12.8891 2.00000 66 -12.8881 2.00000 67 -12.8050 2.00000 68 -12.8045 2.00000 69 -12.6794 2.00000 70 -12.6790 2.00000 71 -11.5878 2.00000 72 -11.5875 2.00000 73 -11.5759 2.00000 74 -11.5751 2.00000 75 -11.5435 2.00000 76 -11.5434 2.00000 77 -11.2317 2.00000 78 -11.2316 2.00000 79 -11.2140 2.00000 80 -11.2133 2.00000 81 -11.1959 2.00000 82 -11.1952 2.00000 83 -11.1577 2.00000 84 -11.1576 2.00000 85 -11.1142 2.00000 86 -11.1141 2.00000 87 -11.0861 2.00000 88 -11.0861 2.00000 89 -11.0611 2.00000 90 -11.0609 2.00000 91 -11.0562 2.00000 92 -11.0560 2.00000 93 -11.0411 2.00000 94 -11.0411 2.00000 95 -9.4706 2.00000 96 -9.3549 2.00000 97 -9.2784 2.00000 98 -9.1553 2.00000 99 -9.0507 2.00000 100 -8.9411 2.00000 101 -8.8169 2.00000 102 -8.7031 2.00000 103 -8.0164 2.00000 104 -7.8777 2.00000 105 -7.8053 2.00000 106 -7.6630 2.00000 107 -7.6530 2.00000 108 -7.6324 2.00000 109 -7.5742 2.00000 110 -7.5687 2.00000 111 -7.4768 2.00000 112 -7.4522 2.00000 113 -7.4306 2.00000 114 -7.4142 2.00000 115 -7.3965 2.00000 116 -7.3939 2.00000 117 -7.3594 2.00000 118 -7.3376 2.00000 119 -7.2840 2.00000 120 -7.2781 2.00000 121 -7.2344 2.00000 122 -7.2307 2.00000 123 -7.1745 2.00000 124 -7.1033 2.00000 125 -7.0567 2.00000 126 -7.0327 2.00000 127 -6.9700 2.00000 128 -6.9358 2.00000 129 -6.7544 2.00000 130 -6.7504 2.00000 131 -6.7045 2.00000 132 -6.6686 2.00000 133 -6.6194 2.00000 134 -6.6117 2.00000 135 -6.5568 2.00000 136 -6.5021 2.00000 137 -6.4491 2.00000 138 -6.4259 2.00000 139 -6.3451 2.00000 140 -6.2717 2.00000 141 -6.2510 2.00000 142 -6.2312 2.00000 143 -6.0963 2.00000 144 -6.0938 2.00000 145 -5.9752 2.00000 146 -5.9588 2.00000 147 -5.7429 2.00000 148 -5.7227 2.00000 149 -5.2854 2.00000 150 -5.2725 2.00000 151 -5.0782 2.00000 152 -5.0012 2.00000 153 -4.9401 2.00000 154 -4.9293 2.00000 155 -4.8368 2.00000 156 -4.8243 2.00000 157 -4.7298 2.00000 158 -4.7034 2.00000 159 -4.5558 2.00000 160 -4.5316 2.00000 161 -4.4365 2.00000 162 -4.4241 2.00000 163 -4.3763 2.00000 164 -4.3673 2.00000 165 -4.3198 2.00000 166 -4.3167 2.00000 167 -4.1659 2.00000 168 -4.1542 2.00000 169 -3.7852 2.00000 170 -3.7710 2.00000 171 -3.7119 2.00000 172 -3.6714 2.00000 173 -3.6481 2.00000 174 -3.5881 2.00000 175 -3.5806 2.00000 176 -3.5529 2.00000 177 -3.4836 2.00000 178 -3.4833 2.00000 179 -3.4214 2.00000 180 -3.4060 2.00000 181 -3.3158 2.00000 182 -3.2975 2.00000 183 -3.2853 2.00000 184 -3.2707 2.00000 185 -3.2156 2.00000 186 -3.1965 2.00000 187 -3.1900 2.00000 188 -3.1836 2.00000 189 -3.1563 2.00000 190 -3.1350 2.00000 191 -3.0739 2.00000 192 -2.9836 2.00000 193 -2.9801 2.00000 194 -2.9368 2.00000 195 -2.9325 2.00000 196 -2.9091 2.00000 197 -2.8941 2.00000 198 -2.8489 2.00000 199 -2.8201 2.00000 200 -2.7808 2.00000 201 -2.7442 2.00000 202 -2.7272 2.00000 203 -2.6202 2.00000 204 -2.6093 2.00000 205 -2.5884 2.00000 206 -2.5779 2.00000 207 -2.5460 2.00000 208 -2.5317 2.00000 209 -2.4043 2.00000 210 -2.3760 2.00000 211 -2.2721 2.00000 212 -2.2689 2.00000 213 -2.2250 2.00000 214 -2.2122 2.00000 215 -2.1944 2.00000 216 -2.1695 2.00000 217 -2.1665 2.00000 218 -2.1107 2.00000 219 -2.0900 2.00000 220 -2.0170 2.00000 221 -1.9277 2.00000 222 -1.8700 2.00000 223 -1.8594 2.00000 224 -1.8426 2.00000 225 -1.7417 2.00000 226 -1.7393 2.00000 227 -1.6962 2.00000 228 -1.6829 2.00000 229 -1.5562 2.00000 230 -1.5549 2.00000 231 -1.5289 2.00000 232 -1.4928 2.00000 233 -1.4903 2.00000 234 -1.4334 2.00000 235 -1.3998 2.00000 236 -1.3857 2.00000 237 -1.3069 2.00000 238 -1.2564 2.00000 239 -1.2237 2.00000 240 -1.2128 2.00000 241 -1.2070 2.00000 242 -1.1912 2.00000 243 -1.1694 2.00000 244 -1.1631 2.00000 245 -1.1457 2.00000 246 -1.1362 2.00000 247 -1.1135 2.00000 248 -1.1090 2.00000 249 -1.0563 2.00000 250 -1.0508 2.00000 251 -1.0359 2.00000 252 -1.0150 2.00000 253 -1.0050 2.00000 254 -0.9865 2.00000 255 -0.9554 2.00000 256 -0.9499 2.00000 257 -0.9358 2.00000 258 -0.9235 2.00000 259 -0.9175 2.00000 260 -0.8677 2.00000 261 -0.8611 2.00000 262 -0.8527 2.00000 263 -0.8185 2.00000 264 -0.8130 2.00000 265 -0.7893 2.00000 266 -0.7776 2.00000 267 -0.7719 2.00000 268 -0.7413 2.00000 269 -0.7352 2.00000 270 -0.7151 2.00000 271 -0.6793 2.00000 272 -0.6676 2.00000 273 -0.6457 2.00000 274 -0.6204 2.00000 275 -0.5843 2.00000 276 -0.5344 2.00000 277 -0.5323 2.00000 278 -0.5105 2.00000 279 -0.3329 2.00000 280 -0.3254 2.00000 281 5.0652 0.00000 282 5.2077 0.00000 283 6.1526 0.00000 284 6.2451 0.00000 285 6.5415 0.00000 286 6.6734 0.00000 287 6.6810 0.00000 288 6.7265 0.00000 289 6.9265 0.00000 290 6.9743 0.00000 291 7.1654 0.00000 292 7.1742 0.00000 293 7.2745 0.00000 294 7.2746 0.00000 295 7.3246 0.00000 296 7.3280 0.00000 297 7.4024 0.00000 298 7.5103 0.00000 299 7.5404 0.00000 300 7.5754 0.00000 301 7.6649 0.00000 302 7.6867 0.00000 303 7.7117 0.00000 304 7.7434 0.00000 305 7.7794 0.00000 306 7.8316 0.00000 307 7.8951 0.00000 308 7.9016 0.00000 309 7.9016 0.00000 310 7.9415 0.00000 311 7.9617 0.00000 312 8.0087 0.00000 313 8.0478 0.00000 314 8.1039 0.00000 315 8.1136 0.00000 316 8.1327 0.00000 317 8.1535 0.00000 318 8.1902 0.00000 319 8.2642 0.00000 320 8.2718 0.00000 321 8.3064 0.00000 322 8.3285 0.00000 323 8.3801 0.00000 324 8.4173 0.00000 325 8.4461 0.00000 326 8.4785 0.00000 327 8.4941 0.00000 328 8.5249 0.00000 329 8.5397 0.00000 330 8.5749 0.00000 331 8.6013 0.00000 332 8.6617 0.00000 333 8.6762 0.00000 334 8.6796 0.00000 335 8.7347 0.00000 336 8.7707 0.00000 337 8.7723 0.00000 338 8.8177 0.00000 339 8.8845 0.00000 340 8.9012 0.00000 341 8.9511 0.00000 342 8.9588 0.00000 343 8.9671 0.00000 344 9.0061 0.00000 345 9.0146 0.00000 346 9.0559 0.00000 347 9.1239 0.00000 348 9.1780 0.00000 349 9.1865 0.00000 350 9.2246 0.00000 351 9.2271 0.00000 352 9.2588 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0742 2.00000 2 -28.0742 2.00000 3 -27.7016 2.00000 4 -27.7016 2.00000 5 -27.5681 2.00000 6 -27.5681 2.00000 7 -27.5596 2.00000 8 -27.5595 2.00000 9 -23.4785 2.00000 10 -23.4718 2.00000 11 -23.4228 2.00000 12 -23.4154 2.00000 13 -23.1745 2.00000 14 -23.1663 2.00000 15 -23.1020 2.00000 16 -23.0995 2.00000 17 -19.9559 2.00000 18 -19.9115 2.00000 19 -19.8411 2.00000 20 -19.7931 2.00000 21 -19.7129 2.00000 22 -19.7121 2.00000 23 -19.6914 2.00000 24 -19.6870 2.00000 25 -19.6844 2.00000 26 -19.6420 2.00000 27 -19.6336 2.00000 28 -19.6298 2.00000 29 -19.5753 2.00000 30 -19.5662 2.00000 31 -19.4870 2.00000 32 -19.4852 2.00000 33 -19.4795 2.00000 34 -19.4727 2.00000 35 -19.4443 2.00000 36 -19.4417 2.00000 37 -19.2873 2.00000 38 -19.2675 2.00000 39 -19.2445 2.00000 40 -19.2370 2.00000 41 -19.2302 2.00000 42 -19.2252 2.00000 43 -19.2181 2.00000 44 -19.2135 2.00000 45 -19.1807 2.00000 46 -19.1290 2.00000 47 -19.0989 2.00000 48 -19.0695 2.00000 49 -19.0683 2.00000 50 -19.0674 2.00000 51 -19.0283 2.00000 52 -18.9849 2.00000 53 -18.9843 2.00000 54 -18.9720 2.00000 55 -18.9184 2.00000 56 -18.9008 2.00000 57 -18.8976 2.00000 58 -18.8962 2.00000 59 -18.8487 2.00000 60 -18.8323 2.00000 61 -18.7846 2.00000 62 -18.7662 2.00000 63 -13.3885 2.00000 64 -13.3871 2.00000 65 -12.8905 2.00000 66 -12.8867 2.00000 67 -12.8053 2.00000 68 -12.8039 2.00000 69 -12.6820 2.00000 70 -12.6766 2.00000 71 -11.5881 2.00000 72 -11.5873 2.00000 73 -11.5756 2.00000 74 -11.5753 2.00000 75 -11.5436 2.00000 76 -11.5433 2.00000 77 -11.2322 2.00000 78 -11.2311 2.00000 79 -11.2150 2.00000 80 -11.2112 2.00000 81 -11.1966 2.00000 82 -11.1959 2.00000 83 -11.1620 2.00000 84 -11.1531 2.00000 85 -11.1162 2.00000 86 -11.1128 2.00000 87 -11.0889 2.00000 88 -11.0835 2.00000 89 -11.0629 2.00000 90 -11.0576 2.00000 91 -11.0575 2.00000 92 -11.0561 2.00000 93 -11.0412 2.00000 94 -11.0410 2.00000 95 -9.4890 2.00000 96 -9.3049 2.00000 97 -9.2824 2.00000 98 -9.1373 2.00000 99 -9.1020 2.00000 100 -8.9161 2.00000 101 -8.8885 2.00000 102 -8.6436 2.00000 103 -8.0181 2.00000 104 -7.8837 2.00000 105 -7.7880 2.00000 106 -7.7011 2.00000 107 -7.6537 2.00000 108 -7.6261 2.00000 109 -7.6075 2.00000 110 -7.5151 2.00000 111 -7.4623 2.00000 112 -7.4542 2.00000 113 -7.4362 2.00000 114 -7.4315 2.00000 115 -7.3988 2.00000 116 -7.3863 2.00000 117 -7.3477 2.00000 118 -7.3213 2.00000 119 -7.2915 2.00000 120 -7.2574 2.00000 121 -7.2442 2.00000 122 -7.2357 2.00000 123 -7.2146 2.00000 124 -7.1162 2.00000 125 -7.0312 2.00000 126 -7.0266 2.00000 127 -6.9725 2.00000 128 -6.8968 2.00000 129 -6.8200 2.00000 130 -6.7893 2.00000 131 -6.6690 2.00000 132 -6.6523 2.00000 133 -6.6025 2.00000 134 -6.6012 2.00000 135 -6.5630 2.00000 136 -6.5086 2.00000 137 -6.4498 2.00000 138 -6.4309 2.00000 139 -6.3560 2.00000 140 -6.2684 2.00000 141 -6.2452 2.00000 142 -6.2254 2.00000 143 -6.1055 2.00000 144 -6.0880 2.00000 145 -5.9862 2.00000 146 -5.9443 2.00000 147 -5.7351 2.00000 148 -5.7318 2.00000 149 -5.3145 2.00000 150 -5.2252 2.00000 151 -5.0973 2.00000 152 -4.9958 2.00000 153 -4.9496 2.00000 154 -4.9205 2.00000 155 -4.8764 2.00000 156 -4.7855 2.00000 157 -4.7406 2.00000 158 -4.6716 2.00000 159 -4.5715 2.00000 160 -4.5434 2.00000 161 -4.4772 2.00000 162 -4.3775 2.00000 163 -4.3654 2.00000 164 -4.3439 2.00000 165 -4.3438 2.00000 166 -4.3339 2.00000 167 -4.1716 2.00000 168 -4.1510 2.00000 169 -3.8016 2.00000 170 -3.7421 2.00000 171 -3.7382 2.00000 172 -3.6785 2.00000 173 -3.6383 2.00000 174 -3.6115 2.00000 175 -3.5425 2.00000 176 -3.5268 2.00000 177 -3.5123 2.00000 178 -3.4711 2.00000 179 -3.4235 2.00000 180 -3.4100 2.00000 181 -3.3467 2.00000 182 -3.2990 2.00000 183 -3.2718 2.00000 184 -3.2671 2.00000 185 -3.2396 2.00000 186 -3.1949 2.00000 187 -3.1799 2.00000 188 -3.1794 2.00000 189 -3.1438 2.00000 190 -3.1287 2.00000 191 -3.0738 2.00000 192 -3.0070 2.00000 193 -2.9847 2.00000 194 -2.9529 2.00000 195 -2.9000 2.00000 196 -2.8953 2.00000 197 -2.8754 2.00000 198 -2.8534 2.00000 199 -2.7974 2.00000 200 -2.7760 2.00000 201 -2.7654 2.00000 202 -2.7228 2.00000 203 -2.6139 2.00000 204 -2.5987 2.00000 205 -2.5906 2.00000 206 -2.5858 2.00000 207 -2.5824 2.00000 208 -2.5132 2.00000 209 -2.4168 2.00000 210 -2.3699 2.00000 211 -2.2983 2.00000 212 -2.2446 2.00000 213 -2.2233 2.00000 214 -2.2173 2.00000 215 -2.1876 2.00000 216 -2.1835 2.00000 217 -2.1598 2.00000 218 -2.1039 2.00000 219 -2.0439 2.00000 220 -1.9905 2.00000 221 -1.9899 2.00000 222 -1.8787 2.00000 223 -1.8635 2.00000 224 -1.8329 2.00000 225 -1.7535 2.00000 226 -1.7305 2.00000 227 -1.7264 2.00000 228 -1.6712 2.00000 229 -1.5610 2.00000 230 -1.5402 2.00000 231 -1.5258 2.00000 232 -1.5004 2.00000 233 -1.4829 2.00000 234 -1.4363 2.00000 235 -1.3918 2.00000 236 -1.3827 2.00000 237 -1.3126 2.00000 238 -1.2458 2.00000 239 -1.2418 2.00000 240 -1.2395 2.00000 241 -1.2286 2.00000 242 -1.1698 2.00000 243 -1.1626 2.00000 244 -1.1624 2.00000 245 -1.1556 2.00000 246 -1.1177 2.00000 247 -1.0963 2.00000 248 -1.0798 2.00000 249 -1.0648 2.00000 250 -1.0638 2.00000 251 -1.0493 2.00000 252 -1.0197 2.00000 253 -1.0110 2.00000 254 -0.9585 2.00000 255 -0.9523 2.00000 256 -0.9509 2.00000 257 -0.9420 2.00000 258 -0.9231 2.00000 259 -0.9071 2.00000 260 -0.8915 2.00000 261 -0.8643 2.00000 262 -0.8610 2.00000 263 -0.8538 2.00000 264 -0.8080 2.00000 265 -0.7964 2.00000 266 -0.7589 2.00000 267 -0.7566 2.00000 268 -0.7433 2.00000 269 -0.7380 2.00000 270 -0.6930 2.00000 271 -0.6825 2.00000 272 -0.6626 2.00000 273 -0.6420 2.00000 274 -0.6357 2.00000 275 -0.5921 2.00000 276 -0.5446 2.00000 277 -0.5273 2.00000 278 -0.5053 2.00000 279 -0.3286 2.00000 280 -0.3230 2.00000 281 5.2696 0.00000 282 5.4310 0.00000 283 5.4747 0.00000 284 6.0258 0.00000 285 6.6206 0.00000 286 6.6655 0.00000 287 6.8588 0.00000 288 6.9533 0.00000 289 7.0220 0.00000 290 7.0742 0.00000 291 7.0820 0.00000 292 7.1848 0.00000 293 7.3130 0.00000 294 7.3159 0.00000 295 7.3742 0.00000 296 7.3854 0.00000 297 7.4018 0.00000 298 7.4534 0.00000 299 7.4669 0.00000 300 7.5525 0.00000 301 7.5608 0.00000 302 7.7519 0.00000 303 7.7808 0.00000 304 7.8014 0.00000 305 7.8284 0.00000 306 7.8313 0.00000 307 7.8550 0.00000 308 7.8771 0.00000 309 7.9310 0.00000 310 7.9660 0.00000 311 7.9670 0.00000 312 7.9916 0.00000 313 8.0439 0.00000 314 8.0691 0.00000 315 8.0751 0.00000 316 8.1312 0.00000 317 8.1396 0.00000 318 8.1501 0.00000 319 8.1595 0.00000 320 8.2078 0.00000 321 8.2763 0.00000 322 8.3265 0.00000 323 8.4059 0.00000 324 8.4244 0.00000 325 8.4337 0.00000 326 8.4816 0.00000 327 8.4899 0.00000 328 8.5108 0.00000 329 8.5315 0.00000 330 8.6178 0.00000 331 8.6497 0.00000 332 8.6631 0.00000 333 8.6911 0.00000 334 8.6989 0.00000 335 8.7501 0.00000 336 8.7678 0.00000 337 8.7943 0.00000 338 8.8121 0.00000 339 8.8605 0.00000 340 8.8833 0.00000 341 8.8864 0.00000 342 8.9000 0.00000 343 8.9270 0.00000 344 9.0282 0.00000 345 9.0432 0.00000 346 9.0483 0.00000 347 9.1141 0.00000 348 9.1571 0.00000 349 9.1743 0.00000 350 9.1902 0.00000 351 9.2030 0.00000 352 9.2492 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0742 2.00000 2 -28.0741 2.00000 3 -27.7017 2.00000 4 -27.7016 2.00000 5 -27.5681 2.00000 6 -27.5680 2.00000 7 -27.5596 2.00000 8 -27.5595 2.00000 9 -23.4798 2.00000 10 -23.4698 2.00000 11 -23.4207 2.00000 12 -23.4170 2.00000 13 -23.1737 2.00000 14 -23.1678 2.00000 15 -23.1033 2.00000 16 -23.0984 2.00000 17 -19.9565 2.00000 18 -19.9148 2.00000 19 -19.8620 2.00000 20 -19.7681 2.00000 21 -19.7208 2.00000 22 -19.7070 2.00000 23 -19.7039 2.00000 24 -19.6778 2.00000 25 -19.6671 2.00000 26 -19.6511 2.00000 27 -19.6256 2.00000 28 -19.6214 2.00000 29 -19.6061 2.00000 30 -19.5439 2.00000 31 -19.4873 2.00000 32 -19.4806 2.00000 33 -19.4793 2.00000 34 -19.4777 2.00000 35 -19.4457 2.00000 36 -19.4418 2.00000 37 -19.2915 2.00000 38 -19.2617 2.00000 39 -19.2400 2.00000 40 -19.2389 2.00000 41 -19.2265 2.00000 42 -19.2223 2.00000 43 -19.2181 2.00000 44 -19.2170 2.00000 45 -19.1639 2.00000 46 -19.1374 2.00000 47 -19.1106 2.00000 48 -19.0897 2.00000 49 -19.0638 2.00000 50 -19.0559 2.00000 51 -19.0227 2.00000 52 -18.9883 2.00000 53 -18.9858 2.00000 54 -18.9745 2.00000 55 -18.9174 2.00000 56 -18.9024 2.00000 57 -18.8992 2.00000 58 -18.8983 2.00000 59 -18.8475 2.00000 60 -18.8311 2.00000 61 -18.7850 2.00000 62 -18.7659 2.00000 63 -13.3913 2.00000 64 -13.3907 2.00000 65 -12.8853 2.00000 66 -12.8822 2.00000 67 -12.8047 2.00000 68 -12.8017 2.00000 69 -12.6824 2.00000 70 -12.6757 2.00000 71 -11.5884 2.00000 72 -11.5877 2.00000 73 -11.5768 2.00000 74 -11.5749 2.00000 75 -11.5465 2.00000 76 -11.5459 2.00000 77 -11.2329 2.00000 78 -11.2319 2.00000 79 -11.2159 2.00000 80 -11.2100 2.00000 81 -11.1965 2.00000 82 -11.1952 2.00000 83 -11.1632 2.00000 84 -11.1548 2.00000 85 -11.1167 2.00000 86 -11.1113 2.00000 87 -11.0886 2.00000 88 -11.0836 2.00000 89 -11.0614 2.00000 90 -11.0581 2.00000 91 -11.0574 2.00000 92 -11.0567 2.00000 93 -11.0412 2.00000 94 -11.0399 2.00000 95 -9.4257 2.00000 96 -9.2477 2.00000 97 -9.2404 2.00000 98 -9.1764 2.00000 99 -9.0538 2.00000 100 -8.9682 2.00000 101 -8.9322 2.00000 102 -8.7668 2.00000 103 -7.9986 2.00000 104 -7.9280 2.00000 105 -7.8902 2.00000 106 -7.6742 2.00000 107 -7.6698 2.00000 108 -7.6346 2.00000 109 -7.5487 2.00000 110 -7.5193 2.00000 111 -7.5080 2.00000 112 -7.4476 2.00000 113 -7.4294 2.00000 114 -7.4266 2.00000 115 -7.4190 2.00000 116 -7.3826 2.00000 117 -7.3536 2.00000 118 -7.3197 2.00000 119 -7.3002 2.00000 120 -7.2544 2.00000 121 -7.2026 2.00000 122 -7.1969 2.00000 123 -7.1828 2.00000 124 -7.1248 2.00000 125 -7.0652 2.00000 126 -6.9537 2.00000 127 -6.9376 2.00000 128 -6.9125 2.00000 129 -6.7816 2.00000 130 -6.7378 2.00000 131 -6.7037 2.00000 132 -6.6621 2.00000 133 -6.6147 2.00000 134 -6.6017 2.00000 135 -6.5745 2.00000 136 -6.5043 2.00000 137 -6.3940 2.00000 138 -6.3592 2.00000 139 -6.3556 2.00000 140 -6.3114 2.00000 141 -6.2953 2.00000 142 -6.1837 2.00000 143 -6.1564 2.00000 144 -6.1289 2.00000 145 -5.9729 2.00000 146 -5.9548 2.00000 147 -5.7466 2.00000 148 -5.7060 2.00000 149 -5.3047 2.00000 150 -5.2356 2.00000 151 -5.0256 2.00000 152 -5.0125 2.00000 153 -4.9265 2.00000 154 -4.9208 2.00000 155 -4.9036 2.00000 156 -4.8015 2.00000 157 -4.7681 2.00000 158 -4.6509 2.00000 159 -4.5080 2.00000 160 -4.5069 2.00000 161 -4.4864 2.00000 162 -4.4538 2.00000 163 -4.4204 2.00000 164 -4.3776 2.00000 165 -4.3358 2.00000 166 -4.3263 2.00000 167 -4.2202 2.00000 168 -4.2010 2.00000 169 -3.7902 2.00000 170 -3.7580 2.00000 171 -3.7542 2.00000 172 -3.6498 2.00000 173 -3.6434 2.00000 174 -3.5749 2.00000 175 -3.4897 2.00000 176 -3.4429 2.00000 177 -3.4281 2.00000 178 -3.3996 2.00000 179 -3.3772 2.00000 180 -3.3620 2.00000 181 -3.3581 2.00000 182 -3.2706 2.00000 183 -3.2634 2.00000 184 -3.2306 2.00000 185 -3.2037 2.00000 186 -3.1847 2.00000 187 -3.1790 2.00000 188 -3.1749 2.00000 189 -3.1461 2.00000 190 -3.1243 2.00000 191 -3.0917 2.00000 192 -3.0857 2.00000 193 -3.0048 2.00000 194 -2.9936 2.00000 195 -2.9766 2.00000 196 -2.9015 2.00000 197 -2.8965 2.00000 198 -2.8815 2.00000 199 -2.8625 2.00000 200 -2.8030 2.00000 201 -2.7779 2.00000 202 -2.6973 2.00000 203 -2.6517 2.00000 204 -2.6417 2.00000 205 -2.6415 2.00000 206 -2.6262 2.00000 207 -2.5815 2.00000 208 -2.5617 2.00000 209 -2.3916 2.00000 210 -2.3677 2.00000 211 -2.3128 2.00000 212 -2.2505 2.00000 213 -2.2229 2.00000 214 -2.2200 2.00000 215 -2.1877 2.00000 216 -2.1708 2.00000 217 -2.1308 2.00000 218 -2.0223 2.00000 219 -2.0040 2.00000 220 -1.9615 2.00000 221 -1.9407 2.00000 222 -1.8659 2.00000 223 -1.8570 2.00000 224 -1.8476 2.00000 225 -1.7249 2.00000 226 -1.7148 2.00000 227 -1.7114 2.00000 228 -1.7062 2.00000 229 -1.5367 2.00000 230 -1.5208 2.00000 231 -1.5121 2.00000 232 -1.5079 2.00000 233 -1.4967 2.00000 234 -1.4682 2.00000 235 -1.4166 2.00000 236 -1.4115 2.00000 237 -1.3053 2.00000 238 -1.2783 2.00000 239 -1.2333 2.00000 240 -1.2033 2.00000 241 -1.1989 2.00000 242 -1.1707 2.00000 243 -1.1701 2.00000 244 -1.1518 2.00000 245 -1.1514 2.00000 246 -1.1288 2.00000 247 -1.0984 2.00000 248 -1.0863 2.00000 249 -1.0554 2.00000 250 -1.0343 2.00000 251 -1.0250 2.00000 252 -0.9970 2.00000 253 -0.9900 2.00000 254 -0.9881 2.00000 255 -0.9796 2.00000 256 -0.9559 2.00000 257 -0.9333 2.00000 258 -0.9300 2.00000 259 -0.9217 2.00000 260 -0.9196 2.00000 261 -0.8807 2.00000 262 -0.8695 2.00000 263 -0.8625 2.00000 264 -0.8320 2.00000 265 -0.8272 2.00000 266 -0.7795 2.00000 267 -0.7466 2.00000 268 -0.7444 2.00000 269 -0.7407 2.00000 270 -0.7277 2.00000 271 -0.7059 2.00000 272 -0.6633 2.00000 273 -0.6347 2.00000 274 -0.6225 2.00000 275 -0.5974 2.00000 276 -0.5628 2.00000 277 -0.5416 2.00000 278 -0.5073 2.00000 279 -0.3310 2.00000 280 -0.3049 2.00000 281 5.2904 0.00000 282 5.4841 0.00000 283 6.2582 0.00000 284 6.2845 0.00000 285 6.3752 0.00000 286 6.5235 0.00000 287 6.6939 0.00000 288 6.8065 0.00000 289 6.8238 0.00000 290 6.8863 0.00000 291 7.0134 0.00000 292 7.0596 0.00000 293 7.0932 0.00000 294 7.1761 0.00000 295 7.2814 0.00000 296 7.2994 0.00000 297 7.3228 0.00000 298 7.3726 0.00000 299 7.3856 0.00000 300 7.5431 0.00000 301 7.6344 0.00000 302 7.6398 0.00000 303 7.7006 0.00000 304 7.8016 0.00000 305 7.8102 0.00000 306 7.8257 0.00000 307 7.8589 0.00000 308 7.8875 0.00000 309 7.9858 0.00000 310 7.9997 0.00000 311 8.0377 0.00000 312 8.0530 0.00000 313 8.0618 0.00000 314 8.1110 0.00000 315 8.1541 0.00000 316 8.2079 0.00000 317 8.2111 0.00000 318 8.2648 0.00000 319 8.2728 0.00000 320 8.2943 0.00000 321 8.3136 0.00000 322 8.3311 0.00000 323 8.4296 0.00000 324 8.4358 0.00000 325 8.4814 0.00000 326 8.4824 0.00000 327 8.4910 0.00000 328 8.5568 0.00000 329 8.6085 0.00000 330 8.6444 0.00000 331 8.6561 0.00000 332 8.6975 0.00000 333 8.7578 0.00000 334 8.7758 0.00000 335 8.8347 0.00000 336 8.8368 0.00000 337 8.8649 0.00000 338 8.8795 0.00000 339 8.8895 0.00000 340 8.9202 0.00000 341 8.9252 0.00000 342 8.9401 0.00000 343 8.9604 0.00000 344 8.9626 0.00000 345 9.0124 0.00000 346 9.0517 0.00000 347 9.0771 0.00000 348 9.0772 0.00000 349 9.1140 0.00000 350 9.1634 0.00000 351 9.1822 0.00000 352 9.2609 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0742 2.00000 2 -28.0742 2.00000 3 -27.7016 2.00000 4 -27.7016 2.00000 5 -27.5681 2.00000 6 -27.5681 2.00000 7 -27.5596 2.00000 8 -27.5596 2.00000 9 -23.4790 2.00000 10 -23.4707 2.00000 11 -23.4217 2.00000 12 -23.4161 2.00000 13 -23.1743 2.00000 14 -23.1672 2.00000 15 -23.1028 2.00000 16 -23.0990 2.00000 17 -19.9566 2.00000 18 -19.9149 2.00000 19 -19.8620 2.00000 20 -19.7693 2.00000 21 -19.7157 2.00000 22 -19.7102 2.00000 23 -19.6953 2.00000 24 -19.6787 2.00000 25 -19.6725 2.00000 26 -19.6544 2.00000 27 -19.6336 2.00000 28 -19.6257 2.00000 29 -19.5936 2.00000 30 -19.5462 2.00000 31 -19.4869 2.00000 32 -19.4842 2.00000 33 -19.4805 2.00000 34 -19.4730 2.00000 35 -19.4438 2.00000 36 -19.4427 2.00000 37 -19.2879 2.00000 38 -19.2655 2.00000 39 -19.2387 2.00000 40 -19.2376 2.00000 41 -19.2296 2.00000 42 -19.2274 2.00000 43 -19.2170 2.00000 44 -19.2148 2.00000 45 -19.1697 2.00000 46 -19.1342 2.00000 47 -19.1026 2.00000 48 -19.0809 2.00000 49 -19.0696 2.00000 50 -19.0620 2.00000 51 -19.0254 2.00000 52 -18.9888 2.00000 53 -18.9836 2.00000 54 -18.9748 2.00000 55 -18.9179 2.00000 56 -18.9019 2.00000 57 -18.9001 2.00000 58 -18.8974 2.00000 59 -18.8477 2.00000 60 -18.8311 2.00000 61 -18.7849 2.00000 62 -18.7663 2.00000 63 -13.3911 2.00000 64 -13.3909 2.00000 65 -12.8842 2.00000 66 -12.8833 2.00000 67 -12.8033 2.00000 68 -12.8032 2.00000 69 -12.6790 2.00000 70 -12.6788 2.00000 71 -11.5883 2.00000 72 -11.5881 2.00000 73 -11.5762 2.00000 74 -11.5755 2.00000 75 -11.5463 2.00000 76 -11.5461 2.00000 77 -11.2324 2.00000 78 -11.2323 2.00000 79 -11.2141 2.00000 80 -11.2134 2.00000 81 -11.1958 2.00000 82 -11.1951 2.00000 83 -11.1591 2.00000 84 -11.1590 2.00000 85 -11.1141 2.00000 86 -11.1140 2.00000 87 -11.0860 2.00000 88 -11.0859 2.00000 89 -11.0602 2.00000 90 -11.0601 2.00000 91 -11.0568 2.00000 92 -11.0567 2.00000 93 -11.0406 2.00000 94 -11.0405 2.00000 95 -9.4292 2.00000 96 -9.2456 2.00000 97 -9.2330 2.00000 98 -9.1681 2.00000 99 -9.0603 2.00000 100 -8.9777 2.00000 101 -8.9357 2.00000 102 -8.7612 2.00000 103 -7.9992 2.00000 104 -7.9262 2.00000 105 -7.8916 2.00000 106 -7.6837 2.00000 107 -7.6696 2.00000 108 -7.6013 2.00000 109 -7.5637 2.00000 110 -7.5518 2.00000 111 -7.5165 2.00000 112 -7.4513 2.00000 113 -7.4296 2.00000 114 -7.4149 2.00000 115 -7.3935 2.00000 116 -7.3665 2.00000 117 -7.3589 2.00000 118 -7.3220 2.00000 119 -7.2913 2.00000 120 -7.2410 2.00000 121 -7.2056 2.00000 122 -7.2010 2.00000 123 -7.1863 2.00000 124 -7.1415 2.00000 125 -7.0779 2.00000 126 -6.9477 2.00000 127 -6.9367 2.00000 128 -6.8944 2.00000 129 -6.7682 2.00000 130 -6.7576 2.00000 131 -6.7296 2.00000 132 -6.6877 2.00000 133 -6.6017 2.00000 134 -6.5805 2.00000 135 -6.5756 2.00000 136 -6.5186 2.00000 137 -6.3726 2.00000 138 -6.3714 2.00000 139 -6.3244 2.00000 140 -6.3155 2.00000 141 -6.3058 2.00000 142 -6.1835 2.00000 143 -6.1497 2.00000 144 -6.1429 2.00000 145 -5.9688 2.00000 146 -5.9579 2.00000 147 -5.7333 2.00000 148 -5.7190 2.00000 149 -5.2786 2.00000 150 -5.2513 2.00000 151 -5.0458 2.00000 152 -5.0050 2.00000 153 -4.9400 2.00000 154 -4.9106 2.00000 155 -4.8611 2.00000 156 -4.8554 2.00000 157 -4.7162 2.00000 158 -4.7003 2.00000 159 -4.5053 2.00000 160 -4.5003 2.00000 161 -4.4672 2.00000 162 -4.4623 2.00000 163 -4.3971 2.00000 164 -4.3903 2.00000 165 -4.3518 2.00000 166 -4.3384 2.00000 167 -4.2234 2.00000 168 -4.2005 2.00000 169 -3.8001 2.00000 170 -3.7575 2.00000 171 -3.7369 2.00000 172 -3.6562 2.00000 173 -3.6331 2.00000 174 -3.5795 2.00000 175 -3.4976 2.00000 176 -3.4395 2.00000 177 -3.4151 2.00000 178 -3.4004 2.00000 179 -3.3736 2.00000 180 -3.3735 2.00000 181 -3.3539 2.00000 182 -3.2742 2.00000 183 -3.2724 2.00000 184 -3.2400 2.00000 185 -3.2065 2.00000 186 -3.1882 2.00000 187 -3.1823 2.00000 188 -3.1603 2.00000 189 -3.1369 2.00000 190 -3.1192 2.00000 191 -3.0970 2.00000 192 -3.0652 2.00000 193 -3.0178 2.00000 194 -2.9729 2.00000 195 -2.9560 2.00000 196 -2.9238 2.00000 197 -2.8819 2.00000 198 -2.8641 2.00000 199 -2.8317 2.00000 200 -2.8138 2.00000 201 -2.7788 2.00000 202 -2.7709 2.00000 203 -2.6561 2.00000 204 -2.6513 2.00000 205 -2.6230 2.00000 206 -2.6022 2.00000 207 -2.5866 2.00000 208 -2.5813 2.00000 209 -2.3819 2.00000 210 -2.3623 2.00000 211 -2.3057 2.00000 212 -2.2517 2.00000 213 -2.2268 2.00000 214 -2.2267 2.00000 215 -2.1728 2.00000 216 -2.1609 2.00000 217 -2.1414 2.00000 218 -2.0469 2.00000 219 -1.9919 2.00000 220 -1.9644 2.00000 221 -1.9347 2.00000 222 -1.8864 2.00000 223 -1.8591 2.00000 224 -1.8387 2.00000 225 -1.7317 2.00000 226 -1.7217 2.00000 227 -1.7182 2.00000 228 -1.7099 2.00000 229 -1.5238 2.00000 230 -1.5235 2.00000 231 -1.5214 2.00000 232 -1.4946 2.00000 233 -1.4896 2.00000 234 -1.4677 2.00000 235 -1.4237 2.00000 236 -1.3835 2.00000 237 -1.3048 2.00000 238 -1.2943 2.00000 239 -1.2209 2.00000 240 -1.1978 2.00000 241 -1.1977 2.00000 242 -1.1921 2.00000 243 -1.1736 2.00000 244 -1.1602 2.00000 245 -1.1509 2.00000 246 -1.1289 2.00000 247 -1.1173 2.00000 248 -1.0608 2.00000 249 -1.0453 2.00000 250 -1.0397 2.00000 251 -1.0370 2.00000 252 -1.0106 2.00000 253 -1.0052 2.00000 254 -0.9862 2.00000 255 -0.9761 2.00000 256 -0.9655 2.00000 257 -0.9557 2.00000 258 -0.9125 2.00000 259 -0.9060 2.00000 260 -0.8913 2.00000 261 -0.8768 2.00000 262 -0.8735 2.00000 263 -0.8290 2.00000 264 -0.8264 2.00000 265 -0.7944 2.00000 266 -0.7910 2.00000 267 -0.7718 2.00000 268 -0.7522 2.00000 269 -0.7391 2.00000 270 -0.7364 2.00000 271 -0.7046 2.00000 272 -0.6755 2.00000 273 -0.6533 2.00000 274 -0.6224 2.00000 275 -0.6093 2.00000 276 -0.5376 2.00000 277 -0.5352 2.00000 278 -0.5041 2.00000 279 -0.3285 2.00000 280 -0.3224 2.00000 281 5.4649 0.00000 282 5.7422 0.00000 283 5.8320 0.00000 284 5.9048 0.00000 285 6.4469 0.00000 286 6.4840 0.00000 287 6.6694 0.00000 288 6.8132 0.00000 289 6.8413 0.00000 290 6.9565 0.00000 291 7.0528 0.00000 292 7.0939 0.00000 293 7.2119 0.00000 294 7.2568 0.00000 295 7.2795 0.00000 296 7.3115 0.00000 297 7.3846 0.00000 298 7.4578 0.00000 299 7.5055 0.00000 300 7.5761 0.00000 301 7.6109 0.00000 302 7.6418 0.00000 303 7.6487 0.00000 304 7.7947 0.00000 305 7.8068 0.00000 306 7.8477 0.00000 307 7.8848 0.00000 308 7.9024 0.00000 309 7.9500 0.00000 310 7.9571 0.00000 311 8.0112 0.00000 312 8.0573 0.00000 313 8.0671 0.00000 314 8.0778 0.00000 315 8.1542 0.00000 316 8.1748 0.00000 317 8.1823 0.00000 318 8.2091 0.00000 319 8.2147 0.00000 320 8.2547 0.00000 321 8.3918 0.00000 322 8.4194 0.00000 323 8.4331 0.00000 324 8.4403 0.00000 325 8.4411 0.00000 326 8.4729 0.00000 327 8.5205 0.00000 328 8.5289 0.00000 329 8.5496 0.00000 330 8.5707 0.00000 331 8.6462 0.00000 332 8.6829 0.00000 333 8.6940 0.00000 334 8.7342 0.00000 335 8.7630 0.00000 336 8.7740 0.00000 337 8.8051 0.00000 338 8.8479 0.00000 339 8.8707 0.00000 340 8.9275 0.00000 341 8.9313 0.00000 342 8.9738 0.00000 343 9.0206 0.00000 344 9.0518 0.00000 345 9.0585 0.00000 346 9.0958 0.00000 347 9.1397 0.00000 348 9.1479 0.00000 349 9.1602 0.00000 350 9.2196 0.00000 351 9.2431 0.00000 352 9.2706 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0742 2.00000 2 -28.0742 2.00000 3 -27.7016 2.00000 4 -27.7016 2.00000 5 -27.5681 2.00000 6 -27.5680 2.00000 7 -27.5596 2.00000 8 -27.5595 2.00000 9 -23.4781 2.00000 10 -23.4715 2.00000 11 -23.4226 2.00000 12 -23.4152 2.00000 13 -23.1749 2.00000 14 -23.1667 2.00000 15 -23.1022 2.00000 16 -23.0996 2.00000 17 -19.9570 2.00000 18 -19.9150 2.00000 19 -19.8613 2.00000 20 -19.7673 2.00000 21 -19.7145 2.00000 22 -19.7070 2.00000 23 -19.7022 2.00000 24 -19.6807 2.00000 25 -19.6775 2.00000 26 -19.6408 2.00000 27 -19.6378 2.00000 28 -19.6267 2.00000 29 -19.5946 2.00000 30 -19.5481 2.00000 31 -19.4873 2.00000 32 -19.4868 2.00000 33 -19.4798 2.00000 34 -19.4699 2.00000 35 -19.4434 2.00000 36 -19.4422 2.00000 37 -19.2834 2.00000 38 -19.2668 2.00000 39 -19.2447 2.00000 40 -19.2380 2.00000 41 -19.2308 2.00000 42 -19.2262 2.00000 43 -19.2180 2.00000 44 -19.2127 2.00000 45 -19.1752 2.00000 46 -19.1293 2.00000 47 -19.0938 2.00000 48 -19.0801 2.00000 49 -19.0703 2.00000 50 -19.0671 2.00000 51 -19.0255 2.00000 52 -18.9888 2.00000 53 -18.9843 2.00000 54 -18.9758 2.00000 55 -18.9187 2.00000 56 -18.9011 2.00000 57 -18.9009 2.00000 58 -18.8964 2.00000 59 -18.8475 2.00000 60 -18.8311 2.00000 61 -18.7847 2.00000 62 -18.7666 2.00000 63 -13.3915 2.00000 64 -13.3905 2.00000 65 -12.8844 2.00000 66 -12.8831 2.00000 67 -12.8041 2.00000 68 -12.8021 2.00000 69 -12.6824 2.00000 70 -12.6755 2.00000 71 -11.5883 2.00000 72 -11.5882 2.00000 73 -11.5775 2.00000 74 -11.5743 2.00000 75 -11.5463 2.00000 76 -11.5460 2.00000 77 -11.2330 2.00000 78 -11.2318 2.00000 79 -11.2153 2.00000 80 -11.2111 2.00000 81 -11.1962 2.00000 82 -11.1959 2.00000 83 -11.1639 2.00000 84 -11.1539 2.00000 85 -11.1161 2.00000 86 -11.1127 2.00000 87 -11.0890 2.00000 88 -11.0832 2.00000 89 -11.0616 2.00000 90 -11.0579 2.00000 91 -11.0571 2.00000 92 -11.0571 2.00000 93 -11.0411 2.00000 94 -11.0400 2.00000 95 -9.4323 2.00000 96 -9.2381 2.00000 97 -9.2309 2.00000 98 -9.1587 2.00000 99 -9.0696 2.00000 100 -8.9823 2.00000 101 -8.9426 2.00000 102 -8.7558 2.00000 103 -8.0002 2.00000 104 -7.9248 2.00000 105 -7.8932 2.00000 106 -7.6938 2.00000 107 -7.6539 2.00000 108 -7.5944 2.00000 109 -7.5875 2.00000 110 -7.5491 2.00000 111 -7.5227 2.00000 112 -7.4255 2.00000 113 -7.4255 2.00000 114 -7.4091 2.00000 115 -7.4005 2.00000 116 -7.3989 2.00000 117 -7.3135 2.00000 118 -7.3120 2.00000 119 -7.3020 2.00000 120 -7.2437 2.00000 121 -7.2158 2.00000 122 -7.2139 2.00000 123 -7.1812 2.00000 124 -7.1629 2.00000 125 -7.0607 2.00000 126 -6.9426 2.00000 127 -6.9264 2.00000 128 -6.8725 2.00000 129 -6.7922 2.00000 130 -6.7880 2.00000 131 -6.7223 2.00000 132 -6.6607 2.00000 133 -6.6398 2.00000 134 -6.6299 2.00000 135 -6.5368 2.00000 136 -6.4946 2.00000 137 -6.3709 2.00000 138 -6.3531 2.00000 139 -6.3293 2.00000 140 -6.3242 2.00000 141 -6.3020 2.00000 142 -6.1818 2.00000 143 -6.1695 2.00000 144 -6.1283 2.00000 145 -5.9838 2.00000 146 -5.9393 2.00000 147 -5.7336 2.00000 148 -5.7235 2.00000 149 -5.2998 2.00000 150 -5.1983 2.00000 151 -5.0723 2.00000 152 -4.9978 2.00000 153 -4.9286 2.00000 154 -4.9269 2.00000 155 -4.8916 2.00000 156 -4.8385 2.00000 157 -4.7573 2.00000 158 -4.6477 2.00000 159 -4.5102 2.00000 160 -4.4933 2.00000 161 -4.4711 2.00000 162 -4.4581 2.00000 163 -4.4251 2.00000 164 -4.3697 2.00000 165 -4.3544 2.00000 166 -4.3465 2.00000 167 -4.2183 2.00000 168 -4.2087 2.00000 169 -3.7953 2.00000 170 -3.7574 2.00000 171 -3.7540 2.00000 172 -3.6749 2.00000 173 -3.5980 2.00000 174 -3.5729 2.00000 175 -3.4857 2.00000 176 -3.4165 2.00000 177 -3.4127 2.00000 178 -3.3992 2.00000 179 -3.3979 2.00000 180 -3.3739 2.00000 181 -3.3487 2.00000 182 -3.2929 2.00000 183 -3.2792 2.00000 184 -3.2320 2.00000 185 -3.1903 2.00000 186 -3.1837 2.00000 187 -3.1769 2.00000 188 -3.1565 2.00000 189 -3.1260 2.00000 190 -3.1210 2.00000 191 -3.1169 2.00000 192 -3.0639 2.00000 193 -3.0013 2.00000 194 -2.9926 2.00000 195 -2.9709 2.00000 196 -2.9440 2.00000 197 -2.8823 2.00000 198 -2.8448 2.00000 199 -2.8394 2.00000 200 -2.7969 2.00000 201 -2.7791 2.00000 202 -2.7642 2.00000 203 -2.6610 2.00000 204 -2.6520 2.00000 205 -2.6244 2.00000 206 -2.5954 2.00000 207 -2.5878 2.00000 208 -2.5708 2.00000 209 -2.4150 2.00000 210 -2.3386 2.00000 211 -2.2991 2.00000 212 -2.2631 2.00000 213 -2.2262 2.00000 214 -2.2196 2.00000 215 -2.1841 2.00000 216 -2.1525 2.00000 217 -2.1474 2.00000 218 -2.0198 2.00000 219 -2.0052 2.00000 220 -1.9640 2.00000 221 -1.9320 2.00000 222 -1.9046 2.00000 223 -1.8629 2.00000 224 -1.8456 2.00000 225 -1.7489 2.00000 226 -1.7256 2.00000 227 -1.7126 2.00000 228 -1.7072 2.00000 229 -1.5285 2.00000 230 -1.5230 2.00000 231 -1.5100 2.00000 232 -1.4908 2.00000 233 -1.4821 2.00000 234 -1.4691 2.00000 235 -1.4155 2.00000 236 -1.3722 2.00000 237 -1.3052 2.00000 238 -1.2784 2.00000 239 -1.2462 2.00000 240 -1.2286 2.00000 241 -1.2193 2.00000 242 -1.1995 2.00000 243 -1.1756 2.00000 244 -1.1683 2.00000 245 -1.1458 2.00000 246 -1.1365 2.00000 247 -1.0866 2.00000 248 -1.0859 2.00000 249 -1.0487 2.00000 250 -1.0346 2.00000 251 -1.0319 2.00000 252 -1.0159 2.00000 253 -0.9972 2.00000 254 -0.9793 2.00000 255 -0.9450 2.00000 256 -0.9345 2.00000 257 -0.9307 2.00000 258 -0.9256 2.00000 259 -0.9033 2.00000 260 -0.8949 2.00000 261 -0.8782 2.00000 262 -0.8724 2.00000 263 -0.8678 2.00000 264 -0.8144 2.00000 265 -0.8036 2.00000 266 -0.7914 2.00000 267 -0.7549 2.00000 268 -0.7488 2.00000 269 -0.7457 2.00000 270 -0.7372 2.00000 271 -0.7093 2.00000 272 -0.6694 2.00000 273 -0.6391 2.00000 274 -0.6349 2.00000 275 -0.6306 2.00000 276 -0.5534 2.00000 277 -0.5229 2.00000 278 -0.5005 2.00000 279 -0.3297 2.00000 280 -0.3153 2.00000 281 5.5658 0.00000 282 5.7341 0.00000 283 6.0110 0.00000 284 6.0530 0.00000 285 6.0940 0.00000 286 6.2032 0.00000 287 6.4618 0.00000 288 6.6751 0.00000 289 7.0082 0.00000 290 7.0259 0.00000 291 7.1184 0.00000 292 7.1648 0.00000 293 7.1967 0.00000 294 7.3575 0.00000 295 7.4176 0.00000 296 7.4237 0.00000 297 7.4252 0.00000 298 7.4496 0.00000 299 7.4955 0.00000 300 7.5674 0.00000 301 7.5932 0.00000 302 7.6803 0.00000 303 7.7606 0.00000 304 7.7909 0.00000 305 7.8004 0.00000 306 7.8312 0.00000 307 7.8525 0.00000 308 7.8610 0.00000 309 7.9609 0.00000 310 7.9739 0.00000 311 8.0273 0.00000 312 8.0376 0.00000 313 8.0638 0.00000 314 8.1106 0.00000 315 8.1207 0.00000 316 8.1265 0.00000 317 8.2057 0.00000 318 8.2232 0.00000 319 8.2331 0.00000 320 8.2793 0.00000 321 8.3154 0.00000 322 8.3388 0.00000 323 8.3839 0.00000 324 8.4099 0.00000 325 8.4900 0.00000 326 8.4939 0.00000 327 8.4977 0.00000 328 8.5380 0.00000 329 8.5580 0.00000 330 8.5647 0.00000 331 8.5664 0.00000 332 8.6644 0.00000 333 8.6868 0.00000 334 8.7346 0.00000 335 8.7641 0.00000 336 8.7928 0.00000 337 8.8143 0.00000 338 8.8175 0.00000 339 8.8945 0.00000 340 8.9009 0.00000 341 8.9280 0.00000 342 8.9384 0.00000 343 8.9507 0.00000 344 9.0678 0.00000 345 9.0848 0.00000 346 9.1097 0.00000 347 9.1654 0.00000 348 9.1797 0.00000 349 9.2074 0.00000 350 9.2370 0.00000 351 9.2402 0.00000 352 9.2945 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.131 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.131 -2.147 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.748 0.000 0.000 -16.502 0.000 0.000 -0.000 -0.001 0.000 -16.752 0.001 0.000 -16.505 0.001 -0.002 -0.002 0.000 0.001 -16.751 0.000 0.001 -16.504 0.000 0.000 -16.502 0.000 0.000 -16.252 0.000 0.000 -0.000 -0.001 0.000 -16.505 0.001 0.000 -16.255 0.001 -0.002 -0.002 0.000 0.001 -16.504 0.000 0.001 -16.254 0.000 0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.009 -0.031 0.000 0.009 0.032 0.000 0.000 0.001 -0.001 0.001 -0.006 0.216 0.000 0.060 0.016 0.000 -0.054 0.000 0.000 0.000 -0.001 -0.000 -0.001 0.000 0.000 3.410 0.000 0.000 -1.374 0.000 0.000 0.034 0.002 0.000 0.000 0.000 -0.009 0.060 0.000 3.151 0.013 0.000 -1.158 -0.001 0.000 0.000 0.028 -0.010 -0.002 -0.031 0.016 0.000 0.013 3.264 0.000 -0.001 -1.257 0.000 0.000 -0.016 -0.009 -0.010 0.000 0.000 -1.374 0.000 0.000 1.351 0.000 0.000 -0.026 -0.002 0.000 0.000 0.000 0.009 -0.054 0.000 -1.158 -0.001 0.000 1.174 -0.010 0.000 0.000 -0.023 0.012 0.002 0.032 0.000 0.000 -0.001 -1.257 0.000 -0.010 1.260 0.000 0.000 0.012 0.008 0.011 0.000 0.000 0.034 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.016 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.010 -0.009 0.000 0.012 0.008 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.002 -0.010 0.000 0.002 0.011 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998712 Edisp (eV): -12.73688 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.34099 1161.34099 1161.34099 Ewald -5482.88009 -8375.51397 -7207.93232 -0.00000 0.00000 432.91970 Hartree 5785.10758 3880.25851 4351.23681 -0.00003 -0.00001 305.02999 E(xc) -2509.92620 -2514.73052 -2510.73187 0.00014 0.00003 1.24708 Local -8597.63089 -4014.40592 -5425.40488 0.00180 0.00001 -720.55019 n-local -688.35098 -696.66888 -686.50082 -0.01414 -0.00020 -1.68541 augment 157.59226 170.97080 155.41283 -0.00145 0.00001 -0.08000 Kinetic 10189.67167 10403.73874 10176.98638 0.06156 0.00256 -16.63452 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.64423 -15.06022 -13.81483 -0.00000 0.00000 0.35882 ------------------------------------------------------------------------------------- Total 1.28010 -0.07048 0.59230 0.00000 0.00000 0.60547 in kB 1.37940 -0.07595 0.63824 0.00000 0.00000 0.65244 external pressure = 0.65 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.84 direct lattice vectors reciprocal lattice vectors 19.751026853 0.000000000 -0.227867425 0.050687195 -0.062803598 0.004933391 9.875513426 7.961327318 -0.113933712 0.000000000 0.125607196 0.000000000 -0.921351802 0.000000000 9.466254500 0.001220119 0.000000000 0.105757157 length of vectors 19.752341261 12.685483002 9.510986458 0.080856800 0.125607196 0.105764195 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.116E+03 -.501E-05 0.493E+02 0.115E+03 0.497E-11 -.495E+02 0.709E+00 0.000E+00 0.270E+00 0.334E-02 -.351E-06 0.208E-03 0.116E+03 0.501E-05 -.493E+02 -.115E+03 -.185E-10 0.495E+02 -.709E+00 0.000E+00 -.270E+00 -.334E-02 0.351E-06 -.208E-03 -.145E+03 -.694E-05 0.755E+02 0.145E+03 0.715E-11 -.752E+02 0.480E+00 0.000E+00 -.326E+00 -.878E-02 0.135E-06 0.303E-03 0.145E+03 0.694E-05 -.755E+02 -.145E+03 -.792E-11 0.752E+02 -.480E+00 0.000E+00 0.326E+00 0.878E-02 -.135E-06 -.303E-03 -.258E+02 -.732E+02 -.631E+02 0.254E+02 0.728E+02 0.636E+02 0.374E+00 0.415E+00 -.413E+00 0.136E-02 -.437E-02 0.259E-02 0.258E+02 -.732E+02 0.631E+02 -.254E+02 0.728E+02 -.636E+02 -.374E+00 0.415E+00 0.413E+00 -.136E-02 -.437E-02 -.259E-02 0.258E+02 0.732E+02 0.631E+02 -.254E+02 -.728E+02 -.636E+02 -.374E+00 -.415E+00 0.413E+00 -.136E-02 0.437E-02 -.259E-02 -.258E+02 0.732E+02 -.631E+02 0.254E+02 -.728E+02 0.636E+02 0.374E+00 -.415E+00 -.413E+00 0.136E-02 0.437E-02 0.259E-02 -.840E-12 -.167E-13 -.227E-11 -.249E-12 -.208E-12 -.476E-12 -.767E-26 0.000E+00 -.323E-26 0.697E-12 0.336E-12 -.193E-12 0.370E-13 0.407E-13 0.297E-13 -.231E-12 -.159E-13 0.856E-14 0.000E+00 0.000E+00 -.808E-27 -.177E-12 -.941E-12 -.527E-12 -.492E-13 -.345E-13 -.319E-13 0.993E-12 0.325E-11 0.140E-12 -.323E-26 0.000E+00 0.000E+00 0.420E-13 0.672E-12 0.754E-12 -.440E-12 -.452E-12 0.179E-11 -.507E-11 -.457E-11 0.136E-11 0.242E-26 0.000E+00 0.000E+00 -.563E-12 -.460E-12 -.310E-12 0.210E+01 -.230E+01 0.135E+01 -.209E+01 0.247E+01 -.160E+01 -.278E-01 -.140E+00 0.112E+00 -.686E-04 -.186E-02 -.540E-03 -.210E+01 -.230E+01 -.135E+01 0.209E+01 0.247E+01 0.160E+01 0.278E-01 -.140E+00 -.112E+00 0.687E-04 -.186E-02 0.540E-03 -.210E+01 0.230E+01 -.135E+01 0.209E+01 -.247E+01 0.160E+01 0.278E-01 0.140E+00 -.112E+00 0.686E-04 0.186E-02 0.540E-03 0.210E+01 0.230E+01 0.135E+01 -.209E+01 -.247E+01 -.160E+01 -.278E-01 0.140E+00 0.112E+00 -.687E-04 0.186E-02 -.540E-03 -.476E+02 0.146E+01 -.865E+01 0.465E+02 -.291E+01 0.900E+01 0.115E+01 0.156E+01 -.398E+00 -.200E-02 -.502E-02 0.613E-04 0.476E+02 0.146E+01 0.865E+01 -.465E+02 -.291E+01 -.900E+01 -.115E+01 0.156E+01 0.398E+00 0.200E-02 -.502E-02 -.617E-04 0.476E+02 -.146E+01 0.865E+01 -.465E+02 0.291E+01 -.900E+01 -.115E+01 -.156E+01 0.398E+00 0.200E-02 0.502E-02 -.613E-04 -.476E+02 -.146E+01 -.865E+01 0.465E+02 0.291E+01 0.900E+01 0.115E+01 -.156E+01 -.398E+00 -.200E-02 0.502E-02 0.617E-04 0.552E+02 -.915E+01 0.472E+01 -.580E+02 0.108E+02 -.492E+01 0.259E+01 -.155E+01 0.233E+00 0.326E-02 -.244E-02 0.764E-03 -.552E+02 -.915E+01 -.472E+01 0.580E+02 0.108E+02 0.492E+01 -.259E+01 -.155E+01 -.233E+00 -.326E-02 -.244E-02 -.763E-03 -.552E+02 0.915E+01 -.472E+01 0.580E+02 -.108E+02 0.492E+01 -.259E+01 0.155E+01 -.233E+00 -.326E-02 0.244E-02 -.764E-03 0.552E+02 0.915E+01 0.472E+01 -.580E+02 -.108E+02 -.492E+01 0.259E+01 0.155E+01 0.233E+00 0.326E-02 0.244E-02 0.763E-03 -.140E+02 0.167E-06 -.542E+02 0.137E+02 -.405E-11 0.544E+02 0.449E+00 0.000E+00 -.547E-01 -.465E-02 0.361E-06 -.445E-02 0.140E+02 -.167E-06 0.542E+02 -.137E+02 0.131E-11 -.544E+02 -.449E+00 0.000E+00 0.547E-01 0.465E-02 -.361E-06 0.445E-02 0.270E+02 -.620E-06 0.555E+02 -.275E+02 -.123E-10 -.561E+02 0.583E+00 0.000E+00 0.566E+00 -.359E-02 0.220E-06 0.373E-02 -.270E+02 0.620E-06 -.555E+02 0.275E+02 0.109E-10 0.561E+02 -.583E+00 0.000E+00 -.566E+00 0.359E-02 -.220E-06 -.373E-02 0.249E+02 -.817E+02 0.326E+02 -.253E+02 0.818E+02 -.331E+02 0.391E+00 -.766E-01 0.381E+00 0.143E-02 -.213E-02 -.101E-02 -.249E+02 -.817E+02 -.326E+02 0.253E+02 0.818E+02 0.331E+02 -.391E+00 -.766E-01 -.381E+00 -.143E-02 -.213E-02 0.101E-02 -.249E+02 0.817E+02 -.326E+02 0.253E+02 -.818E+02 0.331E+02 -.391E+00 0.766E-01 -.381E+00 -.143E-02 0.213E-02 0.101E-02 0.249E+02 0.817E+02 0.326E+02 -.253E+02 -.818E+02 -.331E+02 0.391E+00 0.766E-01 0.381E+00 0.143E-02 0.213E-02 -.101E-02 0.163E+02 -.231E+03 0.102E+03 -.256E+02 0.266E+03 -.122E+03 0.931E+01 -.357E+02 0.201E+02 -.130E-02 -.141E-02 -.244E-02 -.163E+02 -.231E+03 -.102E+03 0.256E+02 0.266E+03 0.122E+03 -.931E+01 -.357E+02 -.201E+02 0.130E-02 -.141E-02 0.244E-02 -.163E+02 0.231E+03 -.102E+03 0.256E+02 -.266E+03 0.122E+03 -.931E+01 0.357E+02 -.201E+02 0.130E-02 0.141E-02 0.244E-02 0.163E+02 0.231E+03 0.102E+03 -.256E+02 -.266E+03 -.122E+03 0.931E+01 0.357E+02 0.201E+02 -.130E-02 0.141E-02 -.244E-02 0.110E+02 0.217E+03 0.107E+03 -.181E+02 -.253E+03 -.129E+03 0.719E+01 0.365E+02 0.226E+02 -.124E-02 -.446E-02 -.420E-02 -.110E+02 0.217E+03 -.107E+03 0.181E+02 -.253E+03 0.129E+03 -.719E+01 0.365E+02 -.226E+02 0.124E-02 -.445E-02 0.420E-02 -.110E+02 -.217E+03 -.107E+03 0.181E+02 0.253E+03 0.129E+03 -.719E+01 -.365E+02 -.226E+02 0.124E-02 0.446E-02 0.420E-02 0.110E+02 -.217E+03 0.107E+03 -.181E+02 0.253E+03 -.129E+03 0.719E+01 -.365E+02 0.226E+02 -.124E-02 0.445E-02 -.420E-02 0.437E+02 0.923E+01 -.230E+03 -.586E+02 -.103E+02 0.271E+03 0.150E+02 0.906E+00 -.412E+02 -.810E-03 -.470E-02 -.200E-02 -.437E+02 0.923E+01 0.230E+03 0.586E+02 -.103E+02 -.271E+03 -.150E+02 0.906E+00 0.412E+02 0.811E-03 -.470E-02 0.200E-02 -.437E+02 -.923E+01 0.230E+03 0.586E+02 0.103E+02 -.271E+03 -.150E+02 -.906E+00 0.412E+02 0.810E-03 0.470E-02 0.200E-02 0.437E+02 -.923E+01 -.230E+03 -.586E+02 0.103E+02 0.271E+03 0.150E+02 -.906E+00 -.412E+02 -.811E-03 0.470E-02 -.200E-02 -.672E+01 -.202E+03 0.103E+03 -.189E+01 0.237E+03 -.120E+03 0.866E+01 -.346E+02 0.171E+02 0.272E-02 -.560E-02 -.822E-03 0.672E+01 -.202E+03 -.103E+03 0.189E+01 0.237E+03 0.120E+03 -.866E+01 -.346E+02 -.171E+02 -.272E-02 -.560E-02 0.822E-03 0.672E+01 0.202E+03 -.103E+03 0.189E+01 -.237E+03 0.120E+03 -.866E+01 0.346E+02 -.171E+02 -.272E-02 0.560E-02 0.822E-03 -.672E+01 0.202E+03 0.103E+03 -.189E+01 -.237E+03 -.120E+03 0.866E+01 0.346E+02 0.171E+02 0.272E-02 0.560E-02 -.822E-03 0.191E+01 0.186E+03 0.112E+03 -.124E+02 -.217E+03 -.129E+03 0.105E+02 0.316E+02 0.171E+02 -.342E-02 0.145E-03 -.707E-02 -.191E+01 0.186E+03 -.112E+03 0.124E+02 -.217E+03 0.129E+03 -.105E+02 0.316E+02 -.171E+02 0.342E-02 0.146E-03 0.707E-02 -.191E+01 -.186E+03 -.112E+03 0.124E+02 0.217E+03 0.129E+03 -.105E+02 -.316E+02 -.171E+02 0.342E-02 -.145E-03 0.707E-02 0.191E+01 -.186E+03 0.112E+03 -.124E+02 0.217E+03 -.129E+03 0.105E+02 -.316E+02 0.171E+02 -.342E-02 -.146E-03 -.707E-02 0.222E+02 -.226E+02 -.216E+03 -.353E+02 0.244E+02 0.256E+03 0.130E+02 -.180E+01 -.391E+02 -.160E-02 -.521E-03 -.452E-02 -.222E+02 -.226E+02 0.216E+03 0.353E+02 0.244E+02 -.256E+03 -.130E+02 -.180E+01 0.391E+02 0.160E-02 -.521E-03 0.452E-02 -.222E+02 0.226E+02 0.216E+03 0.353E+02 -.244E+02 -.256E+03 -.130E+02 0.180E+01 0.391E+02 0.160E-02 0.521E-03 0.452E-02 0.222E+02 0.226E+02 -.216E+03 -.353E+02 -.244E+02 0.256E+03 0.130E+02 0.180E+01 -.391E+02 -.160E-02 0.521E-03 -.452E-02 -.237E+03 -.517E+02 -.197E+02 0.277E+03 0.585E+02 0.251E+02 -.403E+02 -.683E+01 -.545E+01 -.825E-03 -.185E-02 0.303E-02 0.237E+03 -.517E+02 0.197E+02 -.277E+03 0.585E+02 -.251E+02 0.403E+02 -.683E+01 0.545E+01 0.825E-03 -.185E-02 -.303E-02 0.237E+03 0.517E+02 0.197E+02 -.277E+03 -.585E+02 -.251E+02 0.403E+02 0.683E+01 0.545E+01 0.825E-03 0.185E-02 -.303E-02 -.237E+03 0.517E+02 -.197E+02 0.277E+03 -.585E+02 0.251E+02 -.403E+02 0.683E+01 -.545E+01 -.825E-03 0.185E-02 0.303E-02 -.278E+03 0.199E+02 0.165E+01 0.325E+03 -.227E+02 -.287E+00 -.471E+02 0.280E+01 -.144E+01 -.379E-02 -.385E-03 -.262E-02 0.278E+03 0.199E+02 -.165E+01 -.325E+03 -.227E+02 0.287E+00 0.471E+02 0.280E+01 0.144E+01 0.379E-02 -.385E-03 0.262E-02 0.278E+03 -.199E+02 -.165E+01 -.325E+03 0.227E+02 0.287E+00 0.471E+02 -.280E+01 0.144E+01 0.379E-02 0.385E-03 0.262E-02 -.278E+03 -.199E+02 0.165E+01 0.325E+03 0.227E+02 -.287E+00 -.471E+02 -.280E+01 -.144E+01 -.379E-02 0.385E-03 -.262E-02 -.923E+01 -.169E-04 -.113E+03 -.929E+01 -.218E-11 0.836E+02 0.184E+02 0.000E+00 0.296E+02 -.492E-03 0.484E-06 -.127E-01 0.923E+01 0.169E-04 0.113E+03 0.929E+01 0.218E-11 -.836E+02 -.184E+02 0.000E+00 -.296E+02 0.492E-03 -.484E-06 0.127E-01 -.638E+01 -.465E-05 -.107E+03 0.527E+01 0.942E-12 0.745E+02 0.123E+01 0.000E+00 0.329E+02 -.551E-02 0.306E-06 0.397E-02 0.638E+01 0.465E-05 0.107E+03 -.527E+01 -.189E-11 -.745E+02 -.123E+01 0.000E+00 -.329E+02 0.551E-02 -.306E-06 -.397E-02 0.285E+02 0.509E+02 -.588E+01 -.337E+02 -.191E+02 -.345E+01 0.512E+01 -.319E+02 0.935E+01 -.295E-02 -.201E-02 -.253E-02 -.285E+02 0.509E+02 0.588E+01 0.337E+02 -.191E+02 0.345E+01 -.512E+01 -.319E+02 -.935E+01 0.295E-02 -.201E-02 0.253E-02 -.285E+02 -.509E+02 0.588E+01 0.337E+02 0.191E+02 0.345E+01 -.512E+01 0.319E+02 -.935E+01 0.295E-02 0.201E-02 0.253E-02 0.285E+02 -.509E+02 -.588E+01 -.337E+02 0.191E+02 -.345E+01 0.512E+01 0.319E+02 0.935E+01 -.295E-02 0.201E-02 -.253E-02 0.245E+02 -.116E+03 0.142E+03 -.631E+02 0.113E+03 -.153E+03 0.388E+02 0.308E+01 0.114E+02 0.775E-03 -.502E-02 -.440E-02 -.245E+02 -.116E+03 -.142E+03 0.631E+02 0.113E+03 0.153E+03 -.388E+02 0.308E+01 -.114E+02 -.775E-03 -.502E-02 0.440E-02 -.245E+02 0.116E+03 -.142E+03 0.631E+02 -.113E+03 0.153E+03 -.388E+02 -.308E+01 -.114E+02 -.775E-03 0.502E-02 0.440E-02 0.245E+02 0.116E+03 0.142E+03 -.631E+02 -.113E+03 -.153E+03 0.388E+02 -.308E+01 0.114E+02 0.775E-03 0.502E-02 -.440E-02 0.117E+02 0.842E+02 0.111E+03 -.468E+02 -.683E+02 -.118E+03 0.352E+02 -.159E+02 0.705E+01 -.257E-03 0.337E-02 0.839E-02 -.117E+02 0.842E+02 -.111E+03 0.468E+02 -.683E+02 0.118E+03 -.352E+02 -.159E+02 -.705E+01 0.258E-03 0.337E-02 -.839E-02 -.117E+02 -.842E+02 -.111E+03 0.468E+02 0.683E+02 0.118E+03 -.352E+02 0.159E+02 -.705E+01 0.257E-03 -.337E-02 -.839E-02 0.117E+02 -.842E+02 0.111E+03 -.468E+02 0.683E+02 -.118E+03 0.352E+02 0.159E+02 0.705E+01 -.258E-03 -.337E-02 0.839E-02 -.230E+02 0.264E+02 -.271E+02 0.448E+02 -.423E+01 0.396E+02 -.218E+02 -.222E+02 -.126E+02 -.503E-02 0.453E-02 -.441E-02 0.230E+02 0.264E+02 0.271E+02 -.448E+02 -.423E+01 -.396E+02 0.218E+02 -.222E+02 0.126E+02 0.503E-02 0.453E-02 0.441E-02 0.230E+02 -.264E+02 0.271E+02 -.448E+02 0.423E+01 -.396E+02 0.218E+02 0.222E+02 0.126E+02 0.503E-02 -.453E-02 0.441E-02 -.230E+02 -.264E+02 -.271E+02 0.448E+02 0.423E+01 0.396E+02 -.218E+02 0.222E+02 -.126E+02 -.503E-02 -.453E-02 -.441E-02 0.462E+02 -.594E-05 -.471E+02 -.754E+02 -.185E-11 0.245E+02 0.292E+02 0.000E+00 0.224E+02 -.170E-02 0.458E-07 0.628E-02 -.462E+02 0.594E-05 0.471E+02 0.754E+02 0.412E-12 -.245E+02 -.292E+02 0.000E+00 -.224E+02 0.170E-02 -.458E-07 -.628E-02 -.747E+02 -.926E-05 -.249E+02 0.829E+02 -.449E-12 0.254E+02 -.795E+01 0.000E+00 -.389E+00 -.869E-03 0.828E-07 -.129E-02 0.747E+02 0.926E-05 0.249E+02 -.829E+02 0.542E-12 -.254E+02 0.795E+01 0.000E+00 0.389E+00 0.869E-03 -.828E-07 0.129E-02 0.203E+02 -.211E-05 -.957E+02 -.231E+02 -.506E-12 0.104E+03 0.280E+01 0.000E+00 -.801E+01 -.411E-03 0.933E-07 -.764E-03 -.203E+02 0.211E-05 0.957E+02 0.231E+02 0.481E-12 -.104E+03 -.280E+01 0.000E+00 0.801E+01 0.411E-03 -.933E-07 0.764E-03 -.519E+02 -.980E-06 -.442E+02 0.584E+02 -.618E-13 0.476E+02 -.659E+01 -.847E-21 -.336E+01 0.207E-03 0.219E-07 0.540E-03 0.519E+02 0.980E-06 0.442E+02 -.584E+02 -.176E-12 -.476E+02 0.659E+01 0.847E-21 0.336E+01 -.207E-03 -.219E-07 -.540E-03 0.530E+02 -.224E-05 -.839E+02 -.587E+02 0.337E-13 0.902E+02 0.582E+01 0.424E-21 -.615E+01 -.301E-03 0.493E-07 0.302E-03 -.530E+02 0.224E-05 0.839E+02 0.587E+02 -.118E-12 -.902E+02 -.582E+01 -.424E-21 0.615E+01 0.301E-03 -.493E-07 -.302E-03 -.339E+02 0.270E+02 -.488E+02 0.381E+02 -.289E+02 0.540E+02 -.422E+01 0.185E+01 -.515E+01 -.239E-03 0.209E-04 0.431E-03 0.339E+02 0.270E+02 0.488E+02 -.381E+02 -.289E+02 -.540E+02 0.422E+01 0.185E+01 0.515E+01 0.239E-03 0.209E-04 -.431E-03 0.339E+02 -.270E+02 0.488E+02 -.381E+02 0.289E+02 -.540E+02 0.422E+01 -.185E+01 0.515E+01 0.239E-03 -.209E-04 -.431E-03 -.339E+02 -.270E+02 -.488E+02 0.381E+02 0.289E+02 0.540E+02 -.422E+01 -.185E+01 -.515E+01 -.239E-03 -.209E-04 0.431E-03 0.401E+02 0.639E+02 0.201E+02 -.442E+02 -.698E+02 -.222E+02 0.406E+01 0.601E+01 0.212E+01 -.639E-03 0.167E-03 0.227E-03 -.401E+02 0.639E+02 -.201E+02 0.442E+02 -.698E+02 0.222E+02 -.406E+01 0.601E+01 -.212E+01 0.639E-03 0.167E-03 -.227E-03 -.401E+02 -.639E+02 -.201E+02 0.442E+02 0.698E+02 0.222E+02 -.406E+01 -.601E+01 -.212E+01 0.639E-03 -.167E-03 -.227E-03 0.401E+02 -.639E+02 0.201E+02 -.442E+02 0.698E+02 -.222E+02 0.406E+01 -.601E+01 0.212E+01 -.639E-03 -.167E-03 0.227E-03 -.571E+02 -.169E+02 0.555E+02 0.635E+02 0.161E+02 -.603E+02 -.639E+01 0.863E+00 0.478E+01 0.100E-03 -.907E-03 -.219E-03 0.571E+02 -.169E+02 -.555E+02 -.635E+02 0.161E+02 0.603E+02 0.639E+01 0.863E+00 -.478E+01 -.100E-03 -.907E-03 0.219E-03 0.571E+02 0.169E+02 -.555E+02 -.635E+02 -.161E+02 0.603E+02 0.639E+01 -.863E+00 -.478E+01 -.100E-03 0.907E-03 0.219E-03 -.571E+02 0.169E+02 0.555E+02 0.635E+02 -.161E+02 -.603E+02 -.639E+01 -.863E+00 0.478E+01 0.100E-03 0.907E-03 -.219E-03 -.328E+02 -.440E+02 -.226E+02 0.354E+02 0.472E+02 0.291E+02 -.271E+01 -.320E+01 -.655E+01 0.305E-03 -.661E-03 -.187E-03 0.328E+02 -.440E+02 0.226E+02 -.354E+02 0.472E+02 -.291E+02 0.271E+01 -.320E+01 0.655E+01 -.305E-03 -.661E-03 0.187E-03 0.328E+02 0.440E+02 0.226E+02 -.354E+02 -.472E+02 -.291E+02 0.271E+01 0.320E+01 0.655E+01 -.305E-03 0.661E-03 0.187E-03 -.328E+02 0.440E+02 -.226E+02 0.354E+02 -.472E+02 0.291E+02 -.271E+01 0.320E+01 -.655E+01 0.305E-03 0.661E-03 -.187E-03 -.568E+02 0.286E+02 0.587E+02 0.626E+02 -.298E+02 -.643E+02 -.589E+01 0.114E+01 0.569E+01 -.259E-03 0.389E-03 0.369E-03 0.568E+02 0.286E+02 -.587E+02 -.626E+02 -.298E+02 0.643E+02 0.589E+01 0.114E+01 -.569E+01 0.259E-03 0.389E-03 -.369E-03 0.568E+02 -.286E+02 -.587E+02 -.626E+02 0.298E+02 0.643E+02 0.589E+01 -.114E+01 -.569E+01 0.259E-03 -.389E-03 -.369E-03 -.568E+02 -.286E+02 0.587E+02 0.626E+02 0.298E+02 -.643E+02 -.589E+01 -.114E+01 0.569E+01 -.259E-03 -.389E-03 0.369E-03 -.231E+02 0.482E+02 -.259E+02 0.250E+02 -.521E+02 0.323E+02 -.178E+01 0.401E+01 -.653E+01 -.657E-04 0.239E-03 0.861E-03 0.231E+02 0.482E+02 0.259E+02 -.250E+02 -.521E+02 -.323E+02 0.178E+01 0.401E+01 0.653E+01 0.657E-04 0.239E-03 -.861E-03 0.231E+02 -.482E+02 0.259E+02 -.250E+02 0.521E+02 -.323E+02 0.178E+01 -.401E+01 0.653E+01 0.657E-04 -.239E-03 -.861E-03 -.231E+02 -.482E+02 -.259E+02 0.250E+02 0.521E+02 0.323E+02 -.178E+01 -.401E+01 -.653E+01 -.657E-04 -.239E-03 0.861E-03 -.515E+01 0.796E+02 -.139E+00 0.592E+01 -.873E+02 -.757E+00 -.814E+00 0.764E+01 0.908E+00 -.610E-03 0.374E-04 -.598E-03 0.515E+01 0.796E+02 0.139E+00 -.592E+01 -.873E+02 0.757E+00 0.814E+00 0.764E+01 -.908E+00 0.610E-03 0.373E-04 0.598E-03 0.515E+01 -.796E+02 0.139E+00 -.592E+01 0.873E+02 0.757E+00 0.814E+00 -.764E+01 -.908E+00 0.610E-03 -.374E-04 0.598E-03 -.515E+01 -.796E+02 -.139E+00 0.592E+01 0.873E+02 -.757E+00 -.814E+00 -.764E+01 0.908E+00 -.610E-03 -.373E-04 -.598E-03 0.467E+02 -.114E+02 0.185E+02 -.537E+02 0.132E+02 -.219E+02 0.696E+01 -.179E+01 0.342E+01 -.679E-03 -.451E-04 -.525E-03 -.467E+02 -.114E+02 -.185E+02 0.537E+02 0.132E+02 0.219E+02 -.696E+01 -.179E+01 -.342E+01 0.679E-03 -.451E-04 0.525E-03 -.467E+02 0.114E+02 -.185E+02 0.537E+02 -.132E+02 0.219E+02 -.696E+01 0.179E+01 -.342E+01 0.679E-03 0.451E-04 0.525E-03 0.467E+02 0.114E+02 0.185E+02 -.537E+02 -.132E+02 -.219E+02 0.696E+01 0.179E+01 0.342E+01 -.679E-03 0.451E-04 -.525E-03 -.573E+02 -.444E-05 0.157E+02 0.642E+02 -.521E-12 -.181E+02 -.702E+01 0.000E+00 0.241E+01 0.821E-03 0.208E-07 0.435E-03 0.573E+02 0.444E-05 -.157E+02 -.642E+02 0.104E-12 0.181E+02 0.702E+01 0.000E+00 -.241E+01 -.821E-03 -.208E-07 -.435E-03 0.121E+02 -.715E-07 -.780E+02 -.124E+02 -.208E-12 0.861E+02 0.176E+00 0.000E+00 -.810E+01 0.217E-03 -.355E-07 0.462E-03 -.121E+02 0.715E-07 0.780E+02 0.124E+02 0.999E-13 -.861E+02 -.176E+00 0.000E+00 0.810E+01 -.217E-03 0.355E-07 -.462E-03 ----------------------------------------------------------------------------------------------- -.285E-10 -.452E-10 0.283E-09 0.719E-12 -.940E-12 0.483E-12 0.134E-13 0.888E-15 0.266E-13 0.264E-12 -.213E-11 -.193E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43746 0.00000 3.90870 -0.055167 -0.000000 -0.013444 5.39222 0.00000 5.32969 0.055167 -0.000000 0.013444 2.83568 0.00000 8.60256 0.069589 -0.000000 0.014751 15.99400 0.00000 0.63583 -0.069589 -0.000000 -0.014751 22.86498 4.89685 7.71921 -0.031801 0.011146 0.009748 15.71572 4.89685 1.29131 0.031801 0.011146 -0.009748 5.84021 3.06448 1.40525 0.031801 -0.011146 -0.009748 12.98946 3.06448 7.83314 -0.031801 -0.011146 0.009748 9.41484 0.00000 4.61919 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.47708 3.98066 4.67616 0.000000 -0.000000 -0.000000 14.35259 3.98066 4.56223 0.000000 -0.000000 -0.000000 19.55652 4.01144 2.15602 -0.010361 0.015001 -0.137275 19.02418 4.01144 6.85450 0.010361 0.015001 0.137275 9.14867 3.94989 6.96843 0.010361 -0.015001 0.137275 9.68101 3.94989 2.26995 -0.010361 -0.015001 -0.137275 21.20926 5.25881 4.65796 0.039433 0.111302 -0.019122 17.37144 5.25881 4.35256 -0.039433 0.111302 0.019122 7.49593 2.70252 4.46649 -0.039433 -0.111302 0.019122 11.33374 2.70252 4.77189 0.039433 -0.111302 -0.019122 16.92917 2.73139 9.17152 -0.137203 0.073954 0.014549 21.65153 2.73139 -0.16100 0.137203 0.073954 -0.014549 11.77602 5.22994 -0.04707 0.137203 -0.073954 -0.014549 7.05366 5.22994 9.28546 -0.137203 -0.073954 0.014549 3.85508 0.00000 2.36600 0.101439 -0.000000 0.087195 14.97459 0.00000 6.87239 -0.101439 -0.000000 -0.087195 2.10033 0.00000 5.50001 0.009323 -0.000000 0.015677 16.72934 0.00000 3.73838 -0.009323 -0.000000 -0.015677 23.29445 6.17030 1.05953 -0.018966 0.016105 -0.012231 15.28625 6.17030 7.95099 0.018966 0.016105 0.012231 5.41074 1.79102 8.06492 0.018966 -0.016105 0.012231 13.41894 1.79102 1.17347 -0.018966 -0.016105 -0.012231 20.28983 3.86095 8.44533 -0.035910 0.015547 -0.053813 18.29087 3.86095 0.56519 0.035910 0.015547 0.053813 8.41536 4.10038 0.67912 0.035910 -0.015547 0.053813 10.41432 4.10038 8.55926 -0.035910 -0.015547 -0.053813 20.83546 4.14734 3.75632 0.006289 0.023943 0.136476 17.74524 4.14734 5.25420 -0.006289 0.023943 -0.136476 7.86973 3.81399 5.36813 -0.006289 -0.023943 -0.136476 10.95995 3.81399 3.87026 0.006289 -0.023943 0.136476 20.59729 5.08426 5.98753 -0.020339 -0.118415 -0.021177 17.98341 5.08426 3.02299 0.020339 -0.118415 0.021177 8.10790 2.87707 3.13693 0.020339 0.118415 0.021177 10.72177 2.87707 6.10146 -0.020339 0.118415 -0.021177 20.77040 6.56049 4.05168 0.012430 0.039066 -0.072922 17.81030 6.56049 4.95884 -0.012430 0.039066 0.072922 7.93479 1.40084 5.07278 -0.012430 -0.039066 0.072922 10.89489 1.40084 4.16561 0.012430 -0.039066 -0.072922 20.20112 1.44644 8.71120 -0.085368 -0.057234 -0.010888 18.37958 1.44644 0.29932 0.085368 -0.057234 0.010888 8.50407 6.51488 0.41326 0.085368 0.057234 0.010888 10.32561 6.51488 8.82513 -0.085368 0.057234 -0.010888 21.11198 2.93299 1.21087 -0.055074 -0.039445 0.070621 17.46872 2.93299 7.79965 0.055074 -0.039445 -0.070621 7.59321 5.02834 7.91359 0.055074 0.039445 -0.070621 11.23647 5.02834 1.32480 -0.055074 0.039445 0.070621 22.69323 5.34113 4.80024 -0.073291 -0.029665 -0.032535 15.88747 5.34113 4.21028 0.073291 -0.029665 0.032535 6.01196 2.62020 4.32422 0.073291 0.029665 0.032535 12.81771 2.62020 4.91417 -0.073291 0.029665 -0.032535 3.36753 2.64881 0.09320 0.039539 0.028784 -0.040011 15.46214 2.64881 9.14519 -0.039539 0.028784 0.040011 25.33765 5.31251 9.03126 -0.039539 -0.028784 0.040011 13.24305 5.31251 -0.02074 0.039539 -0.028784 -0.040011 0.78342 0.00000 1.91062 -0.117835 -0.000000 -0.083858 18.04625 0.00000 7.32777 0.117835 -0.000000 0.083858 9.93493 0.00000 6.55581 0.102284 -0.000000 0.080161 8.89474 0.00000 2.68258 -0.102284 -0.000000 -0.080161 3.55607 2.68223 5.99246 -0.059122 -0.017303 0.000468 15.27360 2.68223 3.24593 0.059122 -0.017303 -0.000468 25.14912 5.27910 3.13199 0.059122 0.017303 -0.000468 13.43159 5.27910 5.87853 -0.059122 0.017303 0.000468 20.29167 5.81681 1.42943 0.114452 -0.014012 -0.027122 18.28903 5.81681 7.58109 -0.114452 -0.014012 0.027122 8.41352 2.14452 7.69503 -0.114452 0.014012 0.027122 10.41616 2.14452 1.54336 0.114452 0.014012 -0.027122 19.53213 2.15342 6.06001 0.166570 -0.019673 0.081385 19.04858 2.15342 2.95051 -0.166570 -0.019673 -0.081385 9.17306 5.80790 3.06444 -0.166570 0.019673 -0.081385 9.65661 5.80790 6.17395 0.166570 0.019673 0.081385 3.58152 2.99465 3.11506 -0.036165 0.003871 -0.007216 15.24816 2.99465 6.12333 0.036165 0.003871 0.007216 25.12367 4.96667 6.00939 0.036165 -0.003871 0.007216 13.45703 4.96667 3.00112 -0.036165 -0.003871 -0.007216 12.17764 0.00000 7.95357 0.076802 -0.000000 -0.139048 6.65203 0.00000 1.28481 -0.076802 -0.000000 0.139048 1.76427 0.00000 1.97302 0.212209 -0.000000 0.088257 17.06541 0.00000 7.26536 -0.212209 -0.000000 -0.088257 0.47031 0.00000 2.82999 -0.033201 -0.000000 0.079158 18.35937 0.00000 6.40840 0.033201 -0.000000 -0.079158 10.81857 0.00000 7.02230 -0.049861 -0.000000 -0.022818 8.01111 0.00000 2.21608 0.049861 -0.000000 0.022818 9.27237 0.00000 7.26516 0.060264 -0.000000 0.106958 9.55730 0.00000 1.97323 -0.060264 -0.000000 -0.106958 4.16598 2.38686 6.73883 -0.014666 -0.026792 0.007205 14.66370 2.38686 2.49955 0.014666 -0.026792 -0.007205 24.53921 5.57447 2.38562 0.014666 0.026792 -0.007205 14.04149 5.57447 6.62490 -0.014666 0.026792 0.007205 3.03727 1.87750 5.72444 0.009357 0.110669 0.021352 15.79241 1.87750 3.51395 -0.009357 0.110669 -0.021352 25.66792 6.08383 3.40001 -0.009357 -0.110669 -0.021352 12.91278 6.08383 5.61051 0.009357 -0.110669 0.021352 21.08875 5.71155 0.86009 -0.033182 -0.006036 0.031990 17.49195 5.71155 8.15043 0.033182 -0.006036 -0.031990 7.61643 2.24978 8.26437 0.033182 0.006036 -0.031990 11.21324 2.24978 0.97402 -0.033182 0.006036 0.031990 20.65603 6.21863 2.25897 -0.135873 0.024822 -0.076692 17.92467 6.21863 6.75155 0.135873 0.024822 0.076692 8.04915 1.74270 6.86549 0.135873 -0.024822 0.076692 10.78052 1.74270 2.37290 -0.135873 -0.024822 -0.076692 20.24609 2.01392 5.40554 -0.038882 -0.004085 0.074359 18.33461 2.01392 3.60498 0.038882 -0.004085 -0.074359 8.45909 5.94741 3.71892 0.038882 0.004085 -0.074359 10.37058 5.94741 5.51947 -0.038882 0.004085 0.074359 19.78142 1.64327 6.87101 0.096664 0.068209 -0.110285 18.79929 1.64327 2.13951 -0.096664 0.068209 0.110285 8.92377 6.31805 2.25345 -0.096664 -0.068209 0.110285 9.90590 6.31805 6.98494 0.096664 -0.068209 -0.110285 3.67794 2.01717 2.99449 -0.016903 0.014800 0.022670 15.15173 2.01717 6.24390 0.016903 0.014800 -0.022670 25.02725 5.94415 6.12996 0.016903 -0.014800 -0.022670 13.55345 5.94415 2.88056 -0.016903 -0.014800 0.022670 22.46694 3.20284 2.45970 0.049095 -0.004178 -0.016111 16.11376 3.20284 6.55082 -0.049095 -0.004178 0.016111 6.23825 4.75849 6.66476 -0.049095 0.004178 0.016111 12.59143 4.75849 2.57363 0.049095 0.004178 -0.016111 13.12691 0.00000 7.65599 -0.114018 -0.000000 -0.002240 5.70276 0.00000 1.58240 0.114018 -0.000000 0.002240 12.18100 0.00000 8.93540 -0.067850 -0.000000 -0.001613 6.64868 0.00000 0.30298 0.067850 -0.000000 0.001613 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8996977137 eV energy without entropy= -688.8996977137 energy(sigma->0) = -688.89969771 d Force = 0.1491148E-01[ 0.130E-02, 0.285E-01] d Energy = 0.1583401E-01-0.923E-03 d Force = 0.8171626E+01[ 0.850E+01, 0.784E+01] d Ewald = 0.1151440E+02-0.334E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1110726E-01 (-0.2637386E+00) number of electron 560.0000009 magnetization augmentation part 35.1156235 magnetization free energy = -0.676173924663E+03 energy without entropy= -0.676173924663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.4691890E-02 (-0.5721649E-02) number of electron 560.0000009 magnetization augmentation part 35.1155552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9937 0.9937 free energy = -0.676178616553E+03 energy without entropy= -0.676178616553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3877372E-03 (-0.1405400E-03) number of electron 560.0000009 magnetization augmentation part 35.1142009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4866 1.0499 1.9233 free energy = -0.676178228816E+03 energy without entropy= -0.676178228816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3483240E-04 (-0.8737582E-04) number of electron 560.0000009 magnetization augmentation part 35.1140059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4630 2.3866 1.0012 1.0012 free energy = -0.676178193984E+03 energy without entropy= -0.676178193984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1688000E-05 (-0.1665419E-04) number of electron 560.0000009 magnetization augmentation part 35.1141377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 2.5383 1.0978 1.0978 0.7963 free energy = -0.676178195672E+03 energy without entropy= -0.676178195672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.5071706E-06 (-0.3365976E-05) number of electron 560.0000009 magnetization augmentation part 35.1141377 magnetization free energy = -0.676178195165E+03 energy without entropy= -0.676178195165E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3519 2 -35.3519 3 -34.9644 4 -34.9644 5 -34.8374 6 -34.8374 7 -34.8374 8 -34.8374 9 -38.8146 10 -38.9384 11 -38.8180 12 -38.8180 13 -38.8674 14 -38.8674 15 -38.8674 16 -38.8674 17 -95.0086 18 -95.0086 19 -95.0086 20 -95.0086 21 -94.7303 22 -94.7303 23 -94.7303 24 -94.7303 25 -93.7213 26 -93.7213 27 -93.2820 28 -93.2820 29 -93.0516 30 -93.0516 31 -93.0516 32 -93.0516 33 -74.3080 34 -74.3080 35 -74.3080 36 -74.3080 37 -74.5302 38 -74.5302 39 -74.5302 40 -74.5302 41 -74.5210 42 -74.5210 43 -74.5210 44 -74.5210 45 -74.6627 46 -74.6627 47 -74.6627 48 -74.6627 49 -74.4903 50 -74.4903 51 -74.4903 52 -74.4903 53 -74.3773 54 -74.3773 55 -74.3773 56 -74.3773 57 -74.6028 58 -74.6028 59 -74.6028 60 -74.6028 61 -74.0506 62 -74.0506 63 -74.0506 64 -74.0506 65 -75.0214 66 -75.0214 67 -74.5994 68 -74.5994 69 -74.8815 70 -74.8815 71 -74.8815 72 -74.8815 73 -74.8004 74 -74.8004 75 -74.8004 76 -74.8004 77 -75.1241 78 -75.1241 79 -75.1241 80 -75.1241 81 -74.9351 82 -74.9351 83 -74.9351 84 -74.9351 85 -74.7447 86 -74.7447 87 -38.4478 88 -38.4478 89 -38.9195 90 -38.9195 91 -37.7694 92 -37.7694 93 -38.6521 94 -38.6521 95 -37.9927 96 -37.9927 97 -37.9927 98 -37.9927 99 -38.3680 100 -38.3680 101 -38.3680 102 -38.3680 103 -38.2844 104 -38.2844 105 -38.2844 106 -38.2844 107 -38.3551 108 -38.3551 109 -38.3551 110 -38.3551 111 -38.7999 112 -38.8000 113 -38.7999 114 -38.8000 115 -38.5710 116 -38.5710 117 -38.5710 118 -38.5710 119 -38.4412 120 -38.4412 121 -38.4412 122 -38.4412 123 -38.2631 124 -38.2631 125 -38.2631 126 -38.2631 127 -38.2764 128 -38.2764 129 -38.3583 130 -38.3583 E-fermi : -0.0585 XC(G=0): -8.6719 alpha+bet : -7.9233 Fermi energy: -0.0584950469 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0735 2.00000 2 -28.0735 2.00000 3 -27.7036 2.00000 4 -27.7036 2.00000 5 -27.5740 2.00000 6 -27.5740 2.00000 7 -27.5655 2.00000 8 -27.5654 2.00000 9 -23.4852 2.00000 10 -23.4751 2.00000 11 -23.4264 2.00000 12 -23.4227 2.00000 13 -23.1588 2.00000 14 -23.1530 2.00000 15 -23.0892 2.00000 16 -23.0843 2.00000 17 -19.9383 2.00000 18 -19.8918 2.00000 19 -19.8435 2.00000 20 -19.7959 2.00000 21 -19.7340 2.00000 22 -19.7104 2.00000 23 -19.6958 2.00000 24 -19.6866 2.00000 25 -19.6527 2.00000 26 -19.6367 2.00000 27 -19.6284 2.00000 28 -19.6171 2.00000 29 -19.5985 2.00000 30 -19.5793 2.00000 31 -19.4958 2.00000 32 -19.4871 2.00000 33 -19.4829 2.00000 34 -19.4821 2.00000 35 -19.4500 2.00000 36 -19.4439 2.00000 37 -19.2976 2.00000 38 -19.2680 2.00000 39 -19.2356 2.00000 40 -19.2348 2.00000 41 -19.2254 2.00000 42 -19.2204 2.00000 43 -19.2202 2.00000 44 -19.2102 2.00000 45 -19.1797 2.00000 46 -19.1428 2.00000 47 -19.1219 2.00000 48 -19.0829 2.00000 49 -19.0650 2.00000 50 -19.0591 2.00000 51 -19.0065 2.00000 52 -18.9701 2.00000 53 -18.9690 2.00000 54 -18.9615 2.00000 55 -18.9083 2.00000 56 -18.8963 2.00000 57 -18.8938 2.00000 58 -18.8902 2.00000 59 -18.8573 2.00000 60 -18.8362 2.00000 61 -18.7913 2.00000 62 -18.7650 2.00000 63 -13.3937 2.00000 64 -13.3920 2.00000 65 -12.8802 2.00000 66 -12.8776 2.00000 67 -12.8080 2.00000 68 -12.8068 2.00000 69 -12.6864 2.00000 70 -12.6816 2.00000 71 -11.5869 2.00000 72 -11.5866 2.00000 73 -11.5761 2.00000 74 -11.5744 2.00000 75 -11.5430 2.00000 76 -11.5430 2.00000 77 -11.2336 2.00000 78 -11.2324 2.00000 79 -11.2173 2.00000 80 -11.2113 2.00000 81 -11.1993 2.00000 82 -11.1986 2.00000 83 -11.1673 2.00000 84 -11.1597 2.00000 85 -11.1229 2.00000 86 -11.1176 2.00000 87 -11.0944 2.00000 88 -11.0896 2.00000 89 -11.0683 2.00000 90 -11.0639 2.00000 91 -11.0637 2.00000 92 -11.0612 2.00000 93 -11.0471 2.00000 94 -11.0462 2.00000 95 -9.4782 2.00000 96 -9.3136 2.00000 97 -9.2945 2.00000 98 -9.1325 2.00000 99 -9.1086 2.00000 100 -8.8836 2.00000 101 -8.8570 2.00000 102 -8.7020 2.00000 103 -8.0071 2.00000 104 -7.8512 2.00000 105 -7.7731 2.00000 106 -7.6919 2.00000 107 -7.6610 2.00000 108 -7.6492 2.00000 109 -7.5869 2.00000 110 -7.5586 2.00000 111 -7.4857 2.00000 112 -7.4482 2.00000 113 -7.4370 2.00000 114 -7.4323 2.00000 115 -7.4052 2.00000 116 -7.3728 2.00000 117 -7.3428 2.00000 118 -7.3334 2.00000 119 -7.2985 2.00000 120 -7.2653 2.00000 121 -7.2607 2.00000 122 -7.2475 2.00000 123 -7.1902 2.00000 124 -7.0899 2.00000 125 -7.0410 2.00000 126 -7.0136 2.00000 127 -6.9718 2.00000 128 -6.8785 2.00000 129 -6.8124 2.00000 130 -6.7777 2.00000 131 -6.6663 2.00000 132 -6.6612 2.00000 133 -6.6508 2.00000 134 -6.6045 2.00000 135 -6.5870 2.00000 136 -6.5036 2.00000 137 -6.4176 2.00000 138 -6.4092 2.00000 139 -6.3611 2.00000 140 -6.2627 2.00000 141 -6.2528 2.00000 142 -6.2271 2.00000 143 -6.1032 2.00000 144 -6.0890 2.00000 145 -5.9696 2.00000 146 -5.9654 2.00000 147 -5.7588 2.00000 148 -5.7150 2.00000 149 -5.3028 2.00000 150 -5.2661 2.00000 151 -5.0549 2.00000 152 -5.0001 2.00000 153 -4.9199 2.00000 154 -4.8978 2.00000 155 -4.8948 2.00000 156 -4.7894 2.00000 157 -4.7868 2.00000 158 -4.6563 2.00000 159 -4.5489 2.00000 160 -4.5104 2.00000 161 -4.4844 2.00000 162 -4.4411 2.00000 163 -4.3596 2.00000 164 -4.3535 2.00000 165 -4.3370 2.00000 166 -4.2955 2.00000 167 -4.1641 2.00000 168 -4.1638 2.00000 169 -3.7779 2.00000 170 -3.7537 2.00000 171 -3.7344 2.00000 172 -3.6652 2.00000 173 -3.6517 2.00000 174 -3.6111 2.00000 175 -3.5486 2.00000 176 -3.5160 2.00000 177 -3.5037 2.00000 178 -3.4824 2.00000 179 -3.4311 2.00000 180 -3.3731 2.00000 181 -3.3147 2.00000 182 -3.3029 2.00000 183 -3.2924 2.00000 184 -3.2919 2.00000 185 -3.2106 2.00000 186 -3.2092 2.00000 187 -3.1957 2.00000 188 -3.1619 2.00000 189 -3.1617 2.00000 190 -3.1313 2.00000 191 -3.0662 2.00000 192 -2.9935 2.00000 193 -2.9784 2.00000 194 -2.9515 2.00000 195 -2.9282 2.00000 196 -2.8699 2.00000 197 -2.8590 2.00000 198 -2.8380 2.00000 199 -2.8348 2.00000 200 -2.7950 2.00000 201 -2.7808 2.00000 202 -2.7160 2.00000 203 -2.6298 2.00000 204 -2.6173 2.00000 205 -2.5885 2.00000 206 -2.5732 2.00000 207 -2.5533 2.00000 208 -2.5319 2.00000 209 -2.3968 2.00000 210 -2.3825 2.00000 211 -2.2832 2.00000 212 -2.2440 2.00000 213 -2.2405 2.00000 214 -2.2364 2.00000 215 -2.1730 2.00000 216 -2.1713 2.00000 217 -2.1524 2.00000 218 -2.1173 2.00000 219 -2.0608 2.00000 220 -1.9994 2.00000 221 -1.9829 2.00000 222 -1.8759 2.00000 223 -1.8611 2.00000 224 -1.8362 2.00000 225 -1.7367 2.00000 226 -1.7364 2.00000 227 -1.7089 2.00000 228 -1.6653 2.00000 229 -1.5623 2.00000 230 -1.5484 2.00000 231 -1.5292 2.00000 232 -1.5169 2.00000 233 -1.4691 2.00000 234 -1.4664 2.00000 235 -1.3988 2.00000 236 -1.3514 2.00000 237 -1.3013 2.00000 238 -1.2787 2.00000 239 -1.2242 2.00000 240 -1.2032 2.00000 241 -1.2025 2.00000 242 -1.1842 2.00000 243 -1.1756 2.00000 244 -1.1614 2.00000 245 -1.1514 2.00000 246 -1.1162 2.00000 247 -1.1031 2.00000 248 -1.0903 2.00000 249 -1.0595 2.00000 250 -1.0505 2.00000 251 -1.0444 2.00000 252 -1.0195 2.00000 253 -0.9850 2.00000 254 -0.9653 2.00000 255 -0.9594 2.00000 256 -0.9464 2.00000 257 -0.9311 2.00000 258 -0.9096 2.00000 259 -0.9067 2.00000 260 -0.8866 2.00000 261 -0.8765 2.00000 262 -0.8600 2.00000 263 -0.8263 2.00000 264 -0.8169 2.00000 265 -0.8147 2.00000 266 -0.7866 2.00000 267 -0.7474 2.00000 268 -0.7328 2.00000 269 -0.7279 2.00000 270 -0.7277 2.00000 271 -0.6700 2.00000 272 -0.6670 2.00000 273 -0.6299 2.00000 274 -0.6259 2.00000 275 -0.5835 2.00000 276 -0.5755 2.00000 277 -0.5475 2.00000 278 -0.5179 2.00000 279 -0.3302 2.00000 280 -0.3208 2.00000 281 4.6940 0.00000 282 5.8561 0.00000 283 6.0582 0.00000 284 6.3565 0.00000 285 6.4649 0.00000 286 6.6110 0.00000 287 6.7112 0.00000 288 6.7122 0.00000 289 6.8691 0.00000 290 6.9601 0.00000 291 7.0724 0.00000 292 7.1287 0.00000 293 7.1292 0.00000 294 7.2296 0.00000 295 7.2915 0.00000 296 7.2916 0.00000 297 7.3533 0.00000 298 7.4653 0.00000 299 7.5127 0.00000 300 7.6317 0.00000 301 7.6766 0.00000 302 7.7033 0.00000 303 7.7514 0.00000 304 7.7591 0.00000 305 7.8144 0.00000 306 7.8538 0.00000 307 7.8702 0.00000 308 7.9038 0.00000 309 7.9317 0.00000 310 7.9988 0.00000 311 8.0271 0.00000 312 8.0383 0.00000 313 8.0759 0.00000 314 8.1238 0.00000 315 8.1577 0.00000 316 8.1715 0.00000 317 8.1720 0.00000 318 8.2085 0.00000 319 8.2188 0.00000 320 8.2386 0.00000 321 8.2718 0.00000 322 8.3237 0.00000 323 8.3336 0.00000 324 8.3970 0.00000 325 8.4644 0.00000 326 8.4679 0.00000 327 8.5119 0.00000 328 8.5339 0.00000 329 8.5805 0.00000 330 8.6281 0.00000 331 8.6312 0.00000 332 8.6744 0.00000 333 8.7003 0.00000 334 8.7034 0.00000 335 8.7596 0.00000 336 8.7597 0.00000 337 8.8125 0.00000 338 8.8143 0.00000 339 8.8603 0.00000 340 8.8746 0.00000 341 8.8999 0.00000 342 8.9302 0.00000 343 8.9886 0.00000 344 8.9943 0.00000 345 9.0490 0.00000 346 9.0609 0.00000 347 9.0925 0.00000 348 9.1074 0.00000 349 9.1386 0.00000 350 9.1724 0.00000 351 9.2082 0.00000 352 9.2891 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0735 2.00000 2 -28.0735 2.00000 3 -27.7036 2.00000 4 -27.7036 2.00000 5 -27.5740 2.00000 6 -27.5740 2.00000 7 -27.5654 2.00000 8 -27.5654 2.00000 9 -23.4843 2.00000 10 -23.4760 2.00000 11 -23.4273 2.00000 12 -23.4218 2.00000 13 -23.1594 2.00000 14 -23.1525 2.00000 15 -23.0886 2.00000 16 -23.0849 2.00000 17 -19.9382 2.00000 18 -19.8915 2.00000 19 -19.8438 2.00000 20 -19.7979 2.00000 21 -19.7257 2.00000 22 -19.7166 2.00000 23 -19.6907 2.00000 24 -19.6853 2.00000 25 -19.6528 2.00000 26 -19.6453 2.00000 27 -19.6324 2.00000 28 -19.6218 2.00000 29 -19.5877 2.00000 30 -19.5799 2.00000 31 -19.4949 2.00000 32 -19.4873 2.00000 33 -19.4827 2.00000 34 -19.4821 2.00000 35 -19.4469 2.00000 36 -19.4468 2.00000 37 -19.2951 2.00000 38 -19.2694 2.00000 39 -19.2333 2.00000 40 -19.2331 2.00000 41 -19.2316 2.00000 42 -19.2269 2.00000 43 -19.2155 2.00000 44 -19.2109 2.00000 45 -19.1841 2.00000 46 -19.1391 2.00000 47 -19.1137 2.00000 48 -19.0783 2.00000 49 -19.0709 2.00000 50 -19.0625 2.00000 51 -19.0058 2.00000 52 -18.9708 2.00000 53 -18.9698 2.00000 54 -18.9613 2.00000 55 -18.9091 2.00000 56 -18.8955 2.00000 57 -18.8932 2.00000 58 -18.8902 2.00000 59 -18.8577 2.00000 60 -18.8358 2.00000 61 -18.7910 2.00000 62 -18.7654 2.00000 63 -13.3929 2.00000 64 -13.3928 2.00000 65 -12.8794 2.00000 66 -12.8784 2.00000 67 -12.8077 2.00000 68 -12.8072 2.00000 69 -12.6841 2.00000 70 -12.6837 2.00000 71 -11.5870 2.00000 72 -11.5867 2.00000 73 -11.5756 2.00000 74 -11.5749 2.00000 75 -11.5431 2.00000 76 -11.5429 2.00000 77 -11.2331 2.00000 78 -11.2330 2.00000 79 -11.2156 2.00000 80 -11.2149 2.00000 81 -11.1986 2.00000 82 -11.1980 2.00000 83 -11.1636 2.00000 84 -11.1635 2.00000 85 -11.1203 2.00000 86 -11.1202 2.00000 87 -11.0920 2.00000 88 -11.0919 2.00000 89 -11.0670 2.00000 90 -11.0667 2.00000 91 -11.0619 2.00000 92 -11.0617 2.00000 93 -11.0467 2.00000 94 -11.0467 2.00000 95 -9.4650 2.00000 96 -9.3529 2.00000 97 -9.2732 2.00000 98 -9.1527 2.00000 99 -9.0503 2.00000 100 -8.9481 2.00000 101 -8.8186 2.00000 102 -8.7116 2.00000 103 -7.9981 2.00000 104 -7.8524 2.00000 105 -7.8107 2.00000 106 -7.6624 2.00000 107 -7.6607 2.00000 108 -7.6394 2.00000 109 -7.5772 2.00000 110 -7.5720 2.00000 111 -7.4702 2.00000 112 -7.4517 2.00000 113 -7.4310 2.00000 114 -7.4161 2.00000 115 -7.3954 2.00000 116 -7.3942 2.00000 117 -7.3580 2.00000 118 -7.3353 2.00000 119 -7.2913 2.00000 120 -7.2862 2.00000 121 -7.2382 2.00000 122 -7.2323 2.00000 123 -7.1772 2.00000 124 -7.1078 2.00000 125 -7.0532 2.00000 126 -7.0327 2.00000 127 -6.9779 2.00000 128 -6.9430 2.00000 129 -6.7551 2.00000 130 -6.7479 2.00000 131 -6.7022 2.00000 132 -6.6673 2.00000 133 -6.6184 2.00000 134 -6.6137 2.00000 135 -6.5565 2.00000 136 -6.5007 2.00000 137 -6.4457 2.00000 138 -6.4229 2.00000 139 -6.3450 2.00000 140 -6.2706 2.00000 141 -6.2501 2.00000 142 -6.2296 2.00000 143 -6.0961 2.00000 144 -6.0934 2.00000 145 -5.9744 2.00000 146 -5.9586 2.00000 147 -5.7468 2.00000 148 -5.7266 2.00000 149 -5.2884 2.00000 150 -5.2766 2.00000 151 -5.0743 2.00000 152 -4.9949 2.00000 153 -4.9256 2.00000 154 -4.9069 2.00000 155 -4.8374 2.00000 156 -4.8240 2.00000 157 -4.7327 2.00000 158 -4.7077 2.00000 159 -4.5477 2.00000 160 -4.5290 2.00000 161 -4.4398 2.00000 162 -4.4276 2.00000 163 -4.3766 2.00000 164 -4.3656 2.00000 165 -4.3225 2.00000 166 -4.3207 2.00000 167 -4.1728 2.00000 168 -4.1611 2.00000 169 -3.7875 2.00000 170 -3.7710 2.00000 171 -3.7098 2.00000 172 -3.6694 2.00000 173 -3.6456 2.00000 174 -3.5866 2.00000 175 -3.5795 2.00000 176 -3.5485 2.00000 177 -3.4834 2.00000 178 -3.4811 2.00000 179 -3.4177 2.00000 180 -3.4059 2.00000 181 -3.3135 2.00000 182 -3.2938 2.00000 183 -3.2832 2.00000 184 -3.2693 2.00000 185 -3.2169 2.00000 186 -3.1936 2.00000 187 -3.1904 2.00000 188 -3.1835 2.00000 189 -3.1565 2.00000 190 -3.1290 2.00000 191 -3.0715 2.00000 192 -2.9823 2.00000 193 -2.9793 2.00000 194 -2.9348 2.00000 195 -2.9299 2.00000 196 -2.9029 2.00000 197 -2.8919 2.00000 198 -2.8466 2.00000 199 -2.8147 2.00000 200 -2.7802 2.00000 201 -2.7443 2.00000 202 -2.7275 2.00000 203 -2.6192 2.00000 204 -2.6089 2.00000 205 -2.5912 2.00000 206 -2.5800 2.00000 207 -2.5486 2.00000 208 -2.5339 2.00000 209 -2.4060 2.00000 210 -2.3760 2.00000 211 -2.2723 2.00000 212 -2.2685 2.00000 213 -2.2215 2.00000 214 -2.2101 2.00000 215 -2.1905 2.00000 216 -2.1674 2.00000 217 -2.1665 2.00000 218 -2.1136 2.00000 219 -2.0922 2.00000 220 -2.0223 2.00000 221 -1.9279 2.00000 222 -1.8747 2.00000 223 -1.8641 2.00000 224 -1.8473 2.00000 225 -1.7433 2.00000 226 -1.7411 2.00000 227 -1.6983 2.00000 228 -1.6851 2.00000 229 -1.5571 2.00000 230 -1.5550 2.00000 231 -1.5205 2.00000 232 -1.4963 2.00000 233 -1.4922 2.00000 234 -1.4318 2.00000 235 -1.3886 2.00000 236 -1.3778 2.00000 237 -1.3045 2.00000 238 -1.2555 2.00000 239 -1.2193 2.00000 240 -1.2098 2.00000 241 -1.2070 2.00000 242 -1.1890 2.00000 243 -1.1651 2.00000 244 -1.1633 2.00000 245 -1.1468 2.00000 246 -1.1317 2.00000 247 -1.1120 2.00000 248 -1.1079 2.00000 249 -1.0524 2.00000 250 -1.0450 2.00000 251 -1.0301 2.00000 252 -1.0150 2.00000 253 -0.9998 2.00000 254 -0.9876 2.00000 255 -0.9569 2.00000 256 -0.9490 2.00000 257 -0.9338 2.00000 258 -0.9199 2.00000 259 -0.9182 2.00000 260 -0.8689 2.00000 261 -0.8589 2.00000 262 -0.8524 2.00000 263 -0.8182 2.00000 264 -0.8126 2.00000 265 -0.7927 2.00000 266 -0.7822 2.00000 267 -0.7738 2.00000 268 -0.7448 2.00000 269 -0.7368 2.00000 270 -0.7195 2.00000 271 -0.6865 2.00000 272 -0.6649 2.00000 273 -0.6493 2.00000 274 -0.6260 2.00000 275 -0.5875 2.00000 276 -0.5428 2.00000 277 -0.5410 2.00000 278 -0.5162 2.00000 279 -0.3376 2.00000 280 -0.3304 2.00000 281 5.0686 0.00000 282 5.2052 0.00000 283 6.1550 0.00000 284 6.2437 0.00000 285 6.5424 0.00000 286 6.6728 0.00000 287 6.6828 0.00000 288 6.7237 0.00000 289 6.9269 0.00000 290 6.9744 0.00000 291 7.1653 0.00000 292 7.1788 0.00000 293 7.2730 0.00000 294 7.2749 0.00000 295 7.3222 0.00000 296 7.3262 0.00000 297 7.4023 0.00000 298 7.5127 0.00000 299 7.5415 0.00000 300 7.5758 0.00000 301 7.6630 0.00000 302 7.6833 0.00000 303 7.7072 0.00000 304 7.7442 0.00000 305 7.7727 0.00000 306 7.8312 0.00000 307 7.8930 0.00000 308 7.9015 0.00000 309 7.9017 0.00000 310 7.9418 0.00000 311 7.9544 0.00000 312 8.0100 0.00000 313 8.0511 0.00000 314 8.1035 0.00000 315 8.1096 0.00000 316 8.1348 0.00000 317 8.1546 0.00000 318 8.1876 0.00000 319 8.2620 0.00000 320 8.2644 0.00000 321 8.3096 0.00000 322 8.3332 0.00000 323 8.3790 0.00000 324 8.4150 0.00000 325 8.4406 0.00000 326 8.4847 0.00000 327 8.4937 0.00000 328 8.5198 0.00000 329 8.5376 0.00000 330 8.5749 0.00000 331 8.6014 0.00000 332 8.6558 0.00000 333 8.6708 0.00000 334 8.6733 0.00000 335 8.7300 0.00000 336 8.7645 0.00000 337 8.7704 0.00000 338 8.8178 0.00000 339 8.8858 0.00000 340 8.8903 0.00000 341 8.9455 0.00000 342 8.9567 0.00000 343 8.9658 0.00000 344 9.0085 0.00000 345 9.0136 0.00000 346 9.0541 0.00000 347 9.1157 0.00000 348 9.1715 0.00000 349 9.1868 0.00000 350 9.2197 0.00000 351 9.2223 0.00000 352 9.2444 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0735 2.00000 2 -28.0735 2.00000 3 -27.7036 2.00000 4 -27.7036 2.00000 5 -27.5740 2.00000 6 -27.5740 2.00000 7 -27.5655 2.00000 8 -27.5654 2.00000 9 -23.4835 2.00000 10 -23.4768 2.00000 11 -23.4283 2.00000 12 -23.4209 2.00000 13 -23.1600 2.00000 14 -23.1519 2.00000 15 -23.0880 2.00000 16 -23.0856 2.00000 17 -19.9386 2.00000 18 -19.8919 2.00000 19 -19.8434 2.00000 20 -19.7954 2.00000 21 -19.7177 2.00000 22 -19.7171 2.00000 23 -19.7003 2.00000 24 -19.6912 2.00000 25 -19.6535 2.00000 26 -19.6393 2.00000 27 -19.6364 2.00000 28 -19.6175 2.00000 29 -19.5876 2.00000 30 -19.5817 2.00000 31 -19.4937 2.00000 32 -19.4888 2.00000 33 -19.4826 2.00000 34 -19.4808 2.00000 35 -19.4481 2.00000 36 -19.4458 2.00000 37 -19.2908 2.00000 38 -19.2709 2.00000 39 -19.2406 2.00000 40 -19.2343 2.00000 41 -19.2288 2.00000 42 -19.2254 2.00000 43 -19.2170 2.00000 44 -19.2123 2.00000 45 -19.1875 2.00000 46 -19.1327 2.00000 47 -19.1061 2.00000 48 -19.0750 2.00000 49 -19.0743 2.00000 50 -19.0692 2.00000 51 -19.0070 2.00000 52 -18.9698 2.00000 53 -18.9697 2.00000 54 -18.9620 2.00000 55 -18.9099 2.00000 56 -18.8944 2.00000 57 -18.8927 2.00000 58 -18.8907 2.00000 59 -18.8581 2.00000 60 -18.8354 2.00000 61 -18.7908 2.00000 62 -18.7658 2.00000 63 -13.3935 2.00000 64 -13.3921 2.00000 65 -12.8811 2.00000 66 -12.8768 2.00000 67 -12.8077 2.00000 68 -12.8069 2.00000 69 -12.6866 2.00000 70 -12.6812 2.00000 71 -11.5873 2.00000 72 -11.5865 2.00000 73 -11.5754 2.00000 74 -11.5751 2.00000 75 -11.5431 2.00000 76 -11.5429 2.00000 77 -11.2336 2.00000 78 -11.2325 2.00000 79 -11.2166 2.00000 80 -11.2125 2.00000 81 -11.1995 2.00000 82 -11.1987 2.00000 83 -11.1679 2.00000 84 -11.1589 2.00000 85 -11.1222 2.00000 86 -11.1190 2.00000 87 -11.0948 2.00000 88 -11.0893 2.00000 89 -11.0687 2.00000 90 -11.0634 2.00000 91 -11.0633 2.00000 92 -11.0617 2.00000 93 -11.0468 2.00000 94 -11.0466 2.00000 95 -9.4842 2.00000 96 -9.3006 2.00000 97 -9.2777 2.00000 98 -9.1329 2.00000 99 -9.1050 2.00000 100 -8.9212 2.00000 101 -8.8933 2.00000 102 -8.6505 2.00000 103 -8.0005 2.00000 104 -7.8587 2.00000 105 -7.7914 2.00000 106 -7.7082 2.00000 107 -7.6508 2.00000 108 -7.6356 2.00000 109 -7.6109 2.00000 110 -7.5184 2.00000 111 -7.4679 2.00000 112 -7.4452 2.00000 113 -7.4392 2.00000 114 -7.4209 2.00000 115 -7.4020 2.00000 116 -7.3844 2.00000 117 -7.3484 2.00000 118 -7.3206 2.00000 119 -7.3047 2.00000 120 -7.2687 2.00000 121 -7.2426 2.00000 122 -7.2347 2.00000 123 -7.2163 2.00000 124 -7.1202 2.00000 125 -7.0325 2.00000 126 -7.0264 2.00000 127 -6.9808 2.00000 128 -6.9005 2.00000 129 -6.8172 2.00000 130 -6.7890 2.00000 131 -6.6667 2.00000 132 -6.6538 2.00000 133 -6.6029 2.00000 134 -6.6004 2.00000 135 -6.5637 2.00000 136 -6.5071 2.00000 137 -6.4465 2.00000 138 -6.4271 2.00000 139 -6.3555 2.00000 140 -6.2677 2.00000 141 -6.2444 2.00000 142 -6.2237 2.00000 143 -6.1052 2.00000 144 -6.0877 2.00000 145 -5.9856 2.00000 146 -5.9440 2.00000 147 -5.7392 2.00000 148 -5.7357 2.00000 149 -5.3183 2.00000 150 -5.2293 2.00000 151 -5.0927 2.00000 152 -4.9898 2.00000 153 -4.9348 2.00000 154 -4.8954 2.00000 155 -4.8801 2.00000 156 -4.7841 2.00000 157 -4.7442 2.00000 158 -4.6755 2.00000 159 -4.5683 2.00000 160 -4.5368 2.00000 161 -4.4802 2.00000 162 -4.3758 2.00000 163 -4.3629 2.00000 164 -4.3489 2.00000 165 -4.3473 2.00000 166 -4.3376 2.00000 167 -4.1785 2.00000 168 -4.1580 2.00000 169 -3.8041 2.00000 170 -3.7433 2.00000 171 -3.7349 2.00000 172 -3.6762 2.00000 173 -3.6373 2.00000 174 -3.6091 2.00000 175 -3.5372 2.00000 176 -3.5264 2.00000 177 -3.5112 2.00000 178 -3.4654 2.00000 179 -3.4243 2.00000 180 -3.4090 2.00000 181 -3.3442 2.00000 182 -3.2975 2.00000 183 -3.2689 2.00000 184 -3.2640 2.00000 185 -3.2405 2.00000 186 -3.1896 2.00000 187 -3.1813 2.00000 188 -3.1806 2.00000 189 -3.1451 2.00000 190 -3.1234 2.00000 191 -3.0711 2.00000 192 -3.0033 2.00000 193 -2.9829 2.00000 194 -2.9540 2.00000 195 -2.8955 2.00000 196 -2.8912 2.00000 197 -2.8710 2.00000 198 -2.8495 2.00000 199 -2.7981 2.00000 200 -2.7746 2.00000 201 -2.7644 2.00000 202 -2.7219 2.00000 203 -2.6133 2.00000 204 -2.6022 2.00000 205 -2.5930 2.00000 206 -2.5847 2.00000 207 -2.5836 2.00000 208 -2.5161 2.00000 209 -2.4184 2.00000 210 -2.3705 2.00000 211 -2.2986 2.00000 212 -2.2431 2.00000 213 -2.2234 2.00000 214 -2.2112 2.00000 215 -2.1843 2.00000 216 -2.1819 2.00000 217 -2.1600 2.00000 218 -2.1080 2.00000 219 -2.0451 2.00000 220 -1.9955 2.00000 221 -1.9908 2.00000 222 -1.8832 2.00000 223 -1.8677 2.00000 224 -1.8370 2.00000 225 -1.7552 2.00000 226 -1.7327 2.00000 227 -1.7284 2.00000 228 -1.6730 2.00000 229 -1.5620 2.00000 230 -1.5413 2.00000 231 -1.5141 2.00000 232 -1.5037 2.00000 233 -1.4862 2.00000 234 -1.4326 2.00000 235 -1.3823 2.00000 236 -1.3763 2.00000 237 -1.3107 2.00000 238 -1.2453 2.00000 239 -1.2380 2.00000 240 -1.2360 2.00000 241 -1.2272 2.00000 242 -1.1724 2.00000 243 -1.1626 2.00000 244 -1.1545 2.00000 245 -1.1536 2.00000 246 -1.1190 2.00000 247 -1.0914 2.00000 248 -1.0776 2.00000 249 -1.0617 2.00000 250 -1.0610 2.00000 251 -1.0420 2.00000 252 -1.0201 2.00000 253 -1.0076 2.00000 254 -0.9539 2.00000 255 -0.9534 2.00000 256 -0.9469 2.00000 257 -0.9411 2.00000 258 -0.9246 2.00000 259 -0.9080 2.00000 260 -0.8925 2.00000 261 -0.8648 2.00000 262 -0.8570 2.00000 263 -0.8528 2.00000 264 -0.8118 2.00000 265 -0.8008 2.00000 266 -0.7627 2.00000 267 -0.7591 2.00000 268 -0.7439 2.00000 269 -0.7380 2.00000 270 -0.6962 2.00000 271 -0.6910 2.00000 272 -0.6590 2.00000 273 -0.6495 2.00000 274 -0.6404 2.00000 275 -0.5938 2.00000 276 -0.5532 2.00000 277 -0.5370 2.00000 278 -0.5098 2.00000 279 -0.3336 2.00000 280 -0.3281 2.00000 281 5.2745 0.00000 282 5.4303 0.00000 283 5.4709 0.00000 284 6.0259 0.00000 285 6.6232 0.00000 286 6.6624 0.00000 287 6.8599 0.00000 288 6.9544 0.00000 289 7.0214 0.00000 290 7.0795 0.00000 291 7.0837 0.00000 292 7.1842 0.00000 293 7.3126 0.00000 294 7.3142 0.00000 295 7.3678 0.00000 296 7.3837 0.00000 297 7.3980 0.00000 298 7.4550 0.00000 299 7.4676 0.00000 300 7.5546 0.00000 301 7.5571 0.00000 302 7.7522 0.00000 303 7.7752 0.00000 304 7.8064 0.00000 305 7.8292 0.00000 306 7.8310 0.00000 307 7.8579 0.00000 308 7.8708 0.00000 309 7.9245 0.00000 310 7.9691 0.00000 311 7.9723 0.00000 312 7.9894 0.00000 313 8.0453 0.00000 314 8.0702 0.00000 315 8.0762 0.00000 316 8.1308 0.00000 317 8.1336 0.00000 318 8.1440 0.00000 319 8.1596 0.00000 320 8.2042 0.00000 321 8.2683 0.00000 322 8.3269 0.00000 323 8.4023 0.00000 324 8.4158 0.00000 325 8.4378 0.00000 326 8.4830 0.00000 327 8.4981 0.00000 328 8.5094 0.00000 329 8.5324 0.00000 330 8.6134 0.00000 331 8.6470 0.00000 332 8.6589 0.00000 333 8.6897 0.00000 334 8.6934 0.00000 335 8.7443 0.00000 336 8.7682 0.00000 337 8.7876 0.00000 338 8.8048 0.00000 339 8.8510 0.00000 340 8.8809 0.00000 341 8.8829 0.00000 342 8.8997 0.00000 343 8.9279 0.00000 344 9.0255 0.00000 345 9.0390 0.00000 346 9.0457 0.00000 347 9.1128 0.00000 348 9.1595 0.00000 349 9.1672 0.00000 350 9.1730 0.00000 351 9.1992 0.00000 352 9.2440 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0735 2.00000 2 -28.0735 2.00000 3 -27.7036 2.00000 4 -27.7035 2.00000 5 -27.5740 2.00000 6 -27.5740 2.00000 7 -27.5655 2.00000 8 -27.5654 2.00000 9 -23.4848 2.00000 10 -23.4748 2.00000 11 -23.4262 2.00000 12 -23.4225 2.00000 13 -23.1591 2.00000 14 -23.1534 2.00000 15 -23.0893 2.00000 16 -23.0845 2.00000 17 -19.9426 2.00000 18 -19.8906 2.00000 19 -19.8640 2.00000 20 -19.7709 2.00000 21 -19.7258 2.00000 22 -19.7123 2.00000 23 -19.7114 2.00000 24 -19.6755 2.00000 25 -19.6420 2.00000 26 -19.6417 2.00000 27 -19.6320 2.00000 28 -19.6190 2.00000 29 -19.6149 2.00000 30 -19.5591 2.00000 31 -19.4926 2.00000 32 -19.4859 2.00000 33 -19.4851 2.00000 34 -19.4825 2.00000 35 -19.4497 2.00000 36 -19.4455 2.00000 37 -19.2947 2.00000 38 -19.2664 2.00000 39 -19.2356 2.00000 40 -19.2355 2.00000 41 -19.2254 2.00000 42 -19.2221 2.00000 43 -19.2211 2.00000 44 -19.2111 2.00000 45 -19.1723 2.00000 46 -19.1424 2.00000 47 -19.1178 2.00000 48 -19.0911 2.00000 49 -19.0647 2.00000 50 -19.0630 2.00000 51 -19.0037 2.00000 52 -18.9736 2.00000 53 -18.9705 2.00000 54 -18.9639 2.00000 55 -18.9084 2.00000 56 -18.8962 2.00000 57 -18.8941 2.00000 58 -18.8934 2.00000 59 -18.8562 2.00000 60 -18.8346 2.00000 61 -18.7917 2.00000 62 -18.7655 2.00000 63 -13.3961 2.00000 64 -13.3956 2.00000 65 -12.8768 2.00000 66 -12.8730 2.00000 67 -12.8064 2.00000 68 -12.8040 2.00000 69 -12.6871 2.00000 70 -12.6803 2.00000 71 -11.5876 2.00000 72 -11.5870 2.00000 73 -11.5766 2.00000 74 -11.5747 2.00000 75 -11.5461 2.00000 76 -11.5455 2.00000 77 -11.2343 2.00000 78 -11.2332 2.00000 79 -11.2175 2.00000 80 -11.2112 2.00000 81 -11.1992 2.00000 82 -11.1982 2.00000 83 -11.1692 2.00000 84 -11.1606 2.00000 85 -11.1228 2.00000 86 -11.1175 2.00000 87 -11.0945 2.00000 88 -11.0894 2.00000 89 -11.0673 2.00000 90 -11.0640 2.00000 91 -11.0632 2.00000 92 -11.0624 2.00000 93 -11.0468 2.00000 94 -11.0455 2.00000 95 -9.4187 2.00000 96 -9.2412 2.00000 97 -9.2330 2.00000 98 -9.1814 2.00000 99 -9.0468 2.00000 100 -8.9758 2.00000 101 -8.9389 2.00000 102 -8.7770 2.00000 103 -7.9857 2.00000 104 -7.9002 2.00000 105 -7.8909 2.00000 106 -7.6832 2.00000 107 -7.6789 2.00000 108 -7.6360 2.00000 109 -7.5287 2.00000 110 -7.5216 2.00000 111 -7.5108 2.00000 112 -7.4526 2.00000 113 -7.4351 2.00000 114 -7.4305 2.00000 115 -7.4216 2.00000 116 -7.3815 2.00000 117 -7.3533 2.00000 118 -7.3315 2.00000 119 -7.2957 2.00000 120 -7.2545 2.00000 121 -7.2085 2.00000 122 -7.1971 2.00000 123 -7.1843 2.00000 124 -7.1234 2.00000 125 -7.0768 2.00000 126 -6.9644 2.00000 127 -6.9327 2.00000 128 -6.9133 2.00000 129 -6.7821 2.00000 130 -6.7352 2.00000 131 -6.7034 2.00000 132 -6.6623 2.00000 133 -6.6130 2.00000 134 -6.5996 2.00000 135 -6.5738 2.00000 136 -6.5027 2.00000 137 -6.3926 2.00000 138 -6.3577 2.00000 139 -6.3535 2.00000 140 -6.3115 2.00000 141 -6.2949 2.00000 142 -6.1817 2.00000 143 -6.1567 2.00000 144 -6.1287 2.00000 145 -5.9725 2.00000 146 -5.9539 2.00000 147 -5.7503 2.00000 148 -5.7099 2.00000 149 -5.3067 2.00000 150 -5.2394 2.00000 151 -5.0210 2.00000 152 -5.0063 2.00000 153 -4.9244 2.00000 154 -4.9113 2.00000 155 -4.8793 2.00000 156 -4.8021 2.00000 157 -4.7704 2.00000 158 -4.6551 2.00000 159 -4.5088 2.00000 160 -4.5021 2.00000 161 -4.4842 2.00000 162 -4.4486 2.00000 163 -4.4227 2.00000 164 -4.3821 2.00000 165 -4.3397 2.00000 166 -4.3292 2.00000 167 -4.2283 2.00000 168 -4.2086 2.00000 169 -3.7921 2.00000 170 -3.7607 2.00000 171 -3.7521 2.00000 172 -3.6430 2.00000 173 -3.6380 2.00000 174 -3.5747 2.00000 175 -3.4925 2.00000 176 -3.4429 2.00000 177 -3.4236 2.00000 178 -3.3900 2.00000 179 -3.3721 2.00000 180 -3.3599 2.00000 181 -3.3510 2.00000 182 -3.2690 2.00000 183 -3.2588 2.00000 184 -3.2319 2.00000 185 -3.2044 2.00000 186 -3.1858 2.00000 187 -3.1808 2.00000 188 -3.1676 2.00000 189 -3.1482 2.00000 190 -3.1238 2.00000 191 -3.0909 2.00000 192 -3.0902 2.00000 193 -3.0045 2.00000 194 -2.9864 2.00000 195 -2.9721 2.00000 196 -2.8974 2.00000 197 -2.8970 2.00000 198 -2.8802 2.00000 199 -2.8628 2.00000 200 -2.8000 2.00000 201 -2.7781 2.00000 202 -2.6964 2.00000 203 -2.6536 2.00000 204 -2.6429 2.00000 205 -2.6410 2.00000 206 -2.6304 2.00000 207 -2.5794 2.00000 208 -2.5633 2.00000 209 -2.3900 2.00000 210 -2.3694 2.00000 211 -2.3084 2.00000 212 -2.2457 2.00000 213 -2.2248 2.00000 214 -2.2186 2.00000 215 -2.1869 2.00000 216 -2.1746 2.00000 217 -2.1326 2.00000 218 -2.0298 2.00000 219 -1.9981 2.00000 220 -1.9658 2.00000 221 -1.9375 2.00000 222 -1.8706 2.00000 223 -1.8621 2.00000 224 -1.8536 2.00000 225 -1.7272 2.00000 226 -1.7170 2.00000 227 -1.7138 2.00000 228 -1.7081 2.00000 229 -1.5380 2.00000 230 -1.5224 2.00000 231 -1.5107 2.00000 232 -1.5055 2.00000 233 -1.4998 2.00000 234 -1.4568 2.00000 235 -1.4088 2.00000 236 -1.4053 2.00000 237 -1.3036 2.00000 238 -1.2765 2.00000 239 -1.2313 2.00000 240 -1.2020 2.00000 241 -1.1986 2.00000 242 -1.1695 2.00000 243 -1.1633 2.00000 244 -1.1544 2.00000 245 -1.1479 2.00000 246 -1.1276 2.00000 247 -1.0961 2.00000 248 -1.0806 2.00000 249 -1.0567 2.00000 250 -1.0281 2.00000 251 -1.0255 2.00000 252 -0.9912 2.00000 253 -0.9879 2.00000 254 -0.9811 2.00000 255 -0.9806 2.00000 256 -0.9522 2.00000 257 -0.9335 2.00000 258 -0.9317 2.00000 259 -0.9183 2.00000 260 -0.9170 2.00000 261 -0.8852 2.00000 262 -0.8715 2.00000 263 -0.8581 2.00000 264 -0.8350 2.00000 265 -0.8275 2.00000 266 -0.7845 2.00000 267 -0.7434 2.00000 268 -0.7414 2.00000 269 -0.7413 2.00000 270 -0.7302 2.00000 271 -0.7122 2.00000 272 -0.6699 2.00000 273 -0.6415 2.00000 274 -0.6288 2.00000 275 -0.6043 2.00000 276 -0.5667 2.00000 277 -0.5507 2.00000 278 -0.5157 2.00000 279 -0.3359 2.00000 280 -0.3100 2.00000 281 5.2969 0.00000 282 5.4790 0.00000 283 6.2606 0.00000 284 6.2835 0.00000 285 6.3802 0.00000 286 6.5183 0.00000 287 6.7005 0.00000 288 6.8078 0.00000 289 6.8251 0.00000 290 6.8817 0.00000 291 7.0121 0.00000 292 7.0568 0.00000 293 7.0878 0.00000 294 7.1766 0.00000 295 7.2803 0.00000 296 7.2971 0.00000 297 7.3220 0.00000 298 7.3685 0.00000 299 7.3898 0.00000 300 7.5492 0.00000 301 7.6324 0.00000 302 7.6386 0.00000 303 7.7022 0.00000 304 7.7976 0.00000 305 7.7998 0.00000 306 7.8184 0.00000 307 7.8610 0.00000 308 7.8898 0.00000 309 7.9872 0.00000 310 7.9932 0.00000 311 8.0339 0.00000 312 8.0563 0.00000 313 8.0661 0.00000 314 8.1129 0.00000 315 8.1540 0.00000 316 8.2061 0.00000 317 8.2081 0.00000 318 8.2616 0.00000 319 8.2707 0.00000 320 8.2955 0.00000 321 8.3172 0.00000 322 8.3325 0.00000 323 8.4325 0.00000 324 8.4367 0.00000 325 8.4814 0.00000 326 8.4831 0.00000 327 8.4899 0.00000 328 8.5632 0.00000 329 8.6012 0.00000 330 8.6455 0.00000 331 8.6498 0.00000 332 8.6897 0.00000 333 8.7556 0.00000 334 8.7728 0.00000 335 8.8327 0.00000 336 8.8350 0.00000 337 8.8508 0.00000 338 8.8768 0.00000 339 8.8865 0.00000 340 8.9145 0.00000 341 8.9224 0.00000 342 8.9371 0.00000 343 8.9466 0.00000 344 8.9469 0.00000 345 9.0143 0.00000 346 9.0488 0.00000 347 9.0746 0.00000 348 9.0774 0.00000 349 9.1168 0.00000 350 9.1509 0.00000 351 9.1795 0.00000 352 9.2540 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0735 2.00000 2 -28.0735 2.00000 3 -27.7036 2.00000 4 -27.7036 2.00000 5 -27.5740 2.00000 6 -27.5740 2.00000 7 -27.5655 2.00000 8 -27.5655 2.00000 9 -23.4840 2.00000 10 -23.4757 2.00000 11 -23.4272 2.00000 12 -23.4216 2.00000 13 -23.1597 2.00000 14 -23.1528 2.00000 15 -23.0887 2.00000 16 -23.0851 2.00000 17 -19.9427 2.00000 18 -19.8907 2.00000 19 -19.8640 2.00000 20 -19.7723 2.00000 21 -19.7211 2.00000 22 -19.7152 2.00000 23 -19.7041 2.00000 24 -19.6801 2.00000 25 -19.6449 2.00000 26 -19.6432 2.00000 27 -19.6359 2.00000 28 -19.6304 2.00000 29 -19.5983 2.00000 30 -19.5613 2.00000 31 -19.4932 2.00000 32 -19.4886 2.00000 33 -19.4841 2.00000 34 -19.4801 2.00000 35 -19.4477 2.00000 36 -19.4467 2.00000 37 -19.2914 2.00000 38 -19.2692 2.00000 39 -19.2337 2.00000 40 -19.2334 2.00000 41 -19.2319 2.00000 42 -19.2263 2.00000 43 -19.2177 2.00000 44 -19.2111 2.00000 45 -19.1779 2.00000 46 -19.1388 2.00000 47 -19.1094 2.00000 48 -19.0854 2.00000 49 -19.0728 2.00000 50 -19.0646 2.00000 51 -19.0060 2.00000 52 -18.9740 2.00000 53 -18.9687 2.00000 54 -18.9643 2.00000 55 -18.9092 2.00000 56 -18.8957 2.00000 57 -18.8950 2.00000 58 -18.8920 2.00000 59 -18.8567 2.00000 60 -18.8344 2.00000 61 -18.7914 2.00000 62 -18.7660 2.00000 63 -13.3960 2.00000 64 -13.3957 2.00000 65 -12.8753 2.00000 66 -12.8745 2.00000 67 -12.8053 2.00000 68 -12.8052 2.00000 69 -12.6836 2.00000 70 -12.6835 2.00000 71 -11.5875 2.00000 72 -11.5873 2.00000 73 -11.5759 2.00000 74 -11.5753 2.00000 75 -11.5459 2.00000 76 -11.5457 2.00000 77 -11.2338 2.00000 78 -11.2337 2.00000 79 -11.2157 2.00000 80 -11.2149 2.00000 81 -11.1985 2.00000 82 -11.1978 2.00000 83 -11.1650 2.00000 84 -11.1649 2.00000 85 -11.1203 2.00000 86 -11.1201 2.00000 87 -11.0919 2.00000 88 -11.0918 2.00000 89 -11.0661 2.00000 90 -11.0659 2.00000 91 -11.0625 2.00000 92 -11.0625 2.00000 93 -11.0462 2.00000 94 -11.0461 2.00000 95 -9.4223 2.00000 96 -9.2389 2.00000 97 -9.2257 2.00000 98 -9.1731 2.00000 99 -9.0529 2.00000 100 -8.9858 2.00000 101 -8.9426 2.00000 102 -8.7712 2.00000 103 -7.9862 2.00000 104 -7.8981 2.00000 105 -7.8922 2.00000 106 -7.6930 2.00000 107 -7.6788 2.00000 108 -7.6035 2.00000 109 -7.5670 2.00000 110 -7.5317 2.00000 111 -7.5185 2.00000 112 -7.4550 2.00000 113 -7.4319 2.00000 114 -7.4180 2.00000 115 -7.3922 2.00000 116 -7.3718 2.00000 117 -7.3644 2.00000 118 -7.3266 2.00000 119 -7.2925 2.00000 120 -7.2433 2.00000 121 -7.2153 2.00000 122 -7.1939 2.00000 123 -7.1872 2.00000 124 -7.1382 2.00000 125 -7.0901 2.00000 126 -6.9582 2.00000 127 -6.9333 2.00000 128 -6.8951 2.00000 129 -6.7693 2.00000 130 -6.7572 2.00000 131 -6.7262 2.00000 132 -6.6863 2.00000 133 -6.6006 2.00000 134 -6.5787 2.00000 135 -6.5758 2.00000 136 -6.5166 2.00000 137 -6.3726 2.00000 138 -6.3678 2.00000 139 -6.3224 2.00000 140 -6.3157 2.00000 141 -6.3057 2.00000 142 -6.1817 2.00000 143 -6.1498 2.00000 144 -6.1428 2.00000 145 -5.9679 2.00000 146 -5.9575 2.00000 147 -5.7370 2.00000 148 -5.7228 2.00000 149 -5.2812 2.00000 150 -5.2550 2.00000 151 -5.0417 2.00000 152 -4.9990 2.00000 153 -4.9264 2.00000 154 -4.8907 2.00000 155 -4.8590 2.00000 156 -4.8538 2.00000 157 -4.7192 2.00000 158 -4.7047 2.00000 159 -4.5010 2.00000 160 -4.4973 2.00000 161 -4.4665 2.00000 162 -4.4581 2.00000 163 -4.4007 2.00000 164 -4.3937 2.00000 165 -4.3556 2.00000 166 -4.3423 2.00000 167 -4.2306 2.00000 168 -4.2083 2.00000 169 -3.8013 2.00000 170 -3.7604 2.00000 171 -3.7357 2.00000 172 -3.6491 2.00000 173 -3.6273 2.00000 174 -3.5798 2.00000 175 -3.4997 2.00000 176 -3.4355 2.00000 177 -3.4094 2.00000 178 -3.3949 2.00000 179 -3.3695 2.00000 180 -3.3675 2.00000 181 -3.3525 2.00000 182 -3.2759 2.00000 183 -3.2665 2.00000 184 -3.2390 2.00000 185 -3.2076 2.00000 186 -3.1863 2.00000 187 -3.1819 2.00000 188 -3.1571 2.00000 189 -3.1358 2.00000 190 -3.1192 2.00000 191 -3.1001 2.00000 192 -3.0672 2.00000 193 -3.0164 2.00000 194 -2.9681 2.00000 195 -2.9505 2.00000 196 -2.9272 2.00000 197 -2.8759 2.00000 198 -2.8625 2.00000 199 -2.8306 2.00000 200 -2.8112 2.00000 201 -2.7777 2.00000 202 -2.7711 2.00000 203 -2.6599 2.00000 204 -2.6536 2.00000 205 -2.6247 2.00000 206 -2.6047 2.00000 207 -2.5850 2.00000 208 -2.5806 2.00000 209 -2.3832 2.00000 210 -2.3603 2.00000 211 -2.3008 2.00000 212 -2.2499 2.00000 213 -2.2270 2.00000 214 -2.2241 2.00000 215 -2.1750 2.00000 216 -2.1613 2.00000 217 -2.1456 2.00000 218 -2.0479 2.00000 219 -1.9917 2.00000 220 -1.9688 2.00000 221 -1.9320 2.00000 222 -1.8913 2.00000 223 -1.8637 2.00000 224 -1.8440 2.00000 225 -1.7338 2.00000 226 -1.7240 2.00000 227 -1.7198 2.00000 228 -1.7123 2.00000 229 -1.5251 2.00000 230 -1.5248 2.00000 231 -1.5235 2.00000 232 -1.4933 2.00000 233 -1.4840 2.00000 234 -1.4581 2.00000 235 -1.4189 2.00000 236 -1.3781 2.00000 237 -1.3022 2.00000 238 -1.2939 2.00000 239 -1.2203 2.00000 240 -1.1986 2.00000 241 -1.1925 2.00000 242 -1.1879 2.00000 243 -1.1734 2.00000 244 -1.1568 2.00000 245 -1.1494 2.00000 246 -1.1291 2.00000 247 -1.1123 2.00000 248 -1.0584 2.00000 249 -1.0442 2.00000 250 -1.0369 2.00000 251 -1.0327 2.00000 252 -1.0075 2.00000 253 -1.0028 2.00000 254 -0.9842 2.00000 255 -0.9711 2.00000 256 -0.9640 2.00000 257 -0.9574 2.00000 258 -0.9086 2.00000 259 -0.9032 2.00000 260 -0.8898 2.00000 261 -0.8782 2.00000 262 -0.8723 2.00000 263 -0.8288 2.00000 264 -0.8286 2.00000 265 -0.7978 2.00000 266 -0.7938 2.00000 267 -0.7766 2.00000 268 -0.7552 2.00000 269 -0.7344 2.00000 270 -0.7343 2.00000 271 -0.7096 2.00000 272 -0.6805 2.00000 273 -0.6603 2.00000 274 -0.6290 2.00000 275 -0.6160 2.00000 276 -0.5459 2.00000 277 -0.5441 2.00000 278 -0.5097 2.00000 279 -0.3333 2.00000 280 -0.3274 2.00000 281 5.4720 0.00000 282 5.7369 0.00000 283 5.8323 0.00000 284 5.9053 0.00000 285 6.4501 0.00000 286 6.4824 0.00000 287 6.6664 0.00000 288 6.8136 0.00000 289 6.8427 0.00000 290 6.9540 0.00000 291 7.0528 0.00000 292 7.0903 0.00000 293 7.2121 0.00000 294 7.2614 0.00000 295 7.2792 0.00000 296 7.3160 0.00000 297 7.3809 0.00000 298 7.4592 0.00000 299 7.5074 0.00000 300 7.5743 0.00000 301 7.6065 0.00000 302 7.6375 0.00000 303 7.6463 0.00000 304 7.7867 0.00000 305 7.8043 0.00000 306 7.8497 0.00000 307 7.8870 0.00000 308 7.9011 0.00000 309 7.9445 0.00000 310 7.9603 0.00000 311 8.0140 0.00000 312 8.0615 0.00000 313 8.0685 0.00000 314 8.0767 0.00000 315 8.1525 0.00000 316 8.1778 0.00000 317 8.1781 0.00000 318 8.2042 0.00000 319 8.2132 0.00000 320 8.2542 0.00000 321 8.3912 0.00000 322 8.4159 0.00000 323 8.4326 0.00000 324 8.4367 0.00000 325 8.4399 0.00000 326 8.4711 0.00000 327 8.5224 0.00000 328 8.5226 0.00000 329 8.5477 0.00000 330 8.5667 0.00000 331 8.6461 0.00000 332 8.6777 0.00000 333 8.6957 0.00000 334 8.7333 0.00000 335 8.7541 0.00000 336 8.7800 0.00000 337 8.7952 0.00000 338 8.8464 0.00000 339 8.8669 0.00000 340 8.9203 0.00000 341 8.9230 0.00000 342 8.9723 0.00000 343 9.0217 0.00000 344 9.0514 0.00000 345 9.0536 0.00000 346 9.0966 0.00000 347 9.1379 0.00000 348 9.1451 0.00000 349 9.1531 0.00000 350 9.2158 0.00000 351 9.2379 0.00000 352 9.2624 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0735 2.00000 2 -28.0735 2.00000 3 -27.7036 2.00000 4 -27.7036 2.00000 5 -27.5740 2.00000 6 -27.5740 2.00000 7 -27.5655 2.00000 8 -27.5654 2.00000 9 -23.4832 2.00000 10 -23.4765 2.00000 11 -23.4281 2.00000 12 -23.4207 2.00000 13 -23.1603 2.00000 14 -23.1523 2.00000 15 -23.0882 2.00000 16 -23.0857 2.00000 17 -19.9432 2.00000 18 -19.8908 2.00000 19 -19.8633 2.00000 20 -19.7700 2.00000 21 -19.7192 2.00000 22 -19.7125 2.00000 23 -19.7095 2.00000 24 -19.6862 2.00000 25 -19.6468 2.00000 26 -19.6450 2.00000 27 -19.6300 2.00000 28 -19.6197 2.00000 29 -19.6066 2.00000 30 -19.5633 2.00000 31 -19.4937 2.00000 32 -19.4908 2.00000 33 -19.4828 2.00000 34 -19.4778 2.00000 35 -19.4474 2.00000 36 -19.4462 2.00000 37 -19.2872 2.00000 38 -19.2704 2.00000 39 -19.2410 2.00000 40 -19.2350 2.00000 41 -19.2297 2.00000 42 -19.2256 2.00000 43 -19.2165 2.00000 44 -19.2119 2.00000 45 -19.1828 2.00000 46 -19.1330 2.00000 47 -19.1014 2.00000 48 -19.0839 2.00000 49 -19.0768 2.00000 50 -19.0680 2.00000 51 -19.0052 2.00000 52 -18.9740 2.00000 53 -18.9697 2.00000 54 -18.9651 2.00000 55 -18.9101 2.00000 56 -18.8961 2.00000 57 -18.8944 2.00000 58 -18.8910 2.00000 59 -18.8569 2.00000 60 -18.8341 2.00000 61 -18.7910 2.00000 62 -18.7665 2.00000 63 -13.3963 2.00000 64 -13.3954 2.00000 65 -12.8760 2.00000 66 -12.8739 2.00000 67 -12.8058 2.00000 68 -12.8044 2.00000 69 -12.6870 2.00000 70 -12.6801 2.00000 71 -11.5875 2.00000 72 -11.5874 2.00000 73 -11.5772 2.00000 74 -11.5740 2.00000 75 -11.5460 2.00000 76 -11.5457 2.00000 77 -11.2344 2.00000 78 -11.2331 2.00000 79 -11.2170 2.00000 80 -11.2123 2.00000 81 -11.1991 2.00000 82 -11.1987 2.00000 83 -11.1699 2.00000 84 -11.1597 2.00000 85 -11.1222 2.00000 86 -11.1189 2.00000 87 -11.0949 2.00000 88 -11.0890 2.00000 89 -11.0675 2.00000 90 -11.0637 2.00000 91 -11.0629 2.00000 92 -11.0628 2.00000 93 -11.0467 2.00000 94 -11.0456 2.00000 95 -9.4254 2.00000 96 -9.2321 2.00000 97 -9.2234 2.00000 98 -9.1630 2.00000 99 -9.0622 2.00000 100 -8.9906 2.00000 101 -8.9495 2.00000 102 -8.7657 2.00000 103 -7.9872 2.00000 104 -7.8965 2.00000 105 -7.8937 2.00000 106 -7.7030 2.00000 107 -7.6646 2.00000 108 -7.5982 2.00000 109 -7.5882 2.00000 110 -7.5287 2.00000 111 -7.5238 2.00000 112 -7.4285 2.00000 113 -7.4285 2.00000 114 -7.4073 2.00000 115 -7.4066 2.00000 116 -7.4013 2.00000 117 -7.3236 2.00000 118 -7.3103 2.00000 119 -7.3065 2.00000 120 -7.2568 2.00000 121 -7.2163 2.00000 122 -7.2057 2.00000 123 -7.1832 2.00000 124 -7.1590 2.00000 125 -7.0732 2.00000 126 -6.9527 2.00000 127 -6.9214 2.00000 128 -6.8732 2.00000 129 -6.7929 2.00000 130 -6.7870 2.00000 131 -6.7192 2.00000 132 -6.6613 2.00000 133 -6.6384 2.00000 134 -6.6276 2.00000 135 -6.5369 2.00000 136 -6.4936 2.00000 137 -6.3672 2.00000 138 -6.3525 2.00000 139 -6.3267 2.00000 140 -6.3243 2.00000 141 -6.3023 2.00000 142 -6.1800 2.00000 143 -6.1696 2.00000 144 -6.1282 2.00000 145 -5.9829 2.00000 146 -5.9389 2.00000 147 -5.7374 2.00000 148 -5.7274 2.00000 149 -5.3036 2.00000 150 -5.2022 2.00000 151 -5.0672 2.00000 152 -4.9919 2.00000 153 -4.9105 2.00000 154 -4.9082 2.00000 155 -4.8953 2.00000 156 -4.8337 2.00000 157 -4.7609 2.00000 158 -4.6525 2.00000 159 -4.5048 2.00000 160 -4.4908 2.00000 161 -4.4655 2.00000 162 -4.4583 2.00000 163 -4.4272 2.00000 164 -4.3746 2.00000 165 -4.3589 2.00000 166 -4.3505 2.00000 167 -4.2246 2.00000 168 -4.2170 2.00000 169 -3.7970 2.00000 170 -3.7599 2.00000 171 -3.7522 2.00000 172 -3.6681 2.00000 173 -3.5929 2.00000 174 -3.5728 2.00000 175 -3.4864 2.00000 176 -3.4147 2.00000 177 -3.4031 2.00000 178 -3.3982 2.00000 179 -3.3924 2.00000 180 -3.3682 2.00000 181 -3.3473 2.00000 182 -3.2951 2.00000 183 -3.2727 2.00000 184 -3.2325 2.00000 185 -3.1859 2.00000 186 -3.1841 2.00000 187 -3.1725 2.00000 188 -3.1595 2.00000 189 -3.1269 2.00000 190 -3.1200 2.00000 191 -3.1166 2.00000 192 -3.0669 2.00000 193 -3.0016 2.00000 194 -2.9874 2.00000 195 -2.9687 2.00000 196 -2.9418 2.00000 197 -2.8774 2.00000 198 -2.8430 2.00000 199 -2.8376 2.00000 200 -2.7947 2.00000 201 -2.7797 2.00000 202 -2.7649 2.00000 203 -2.6637 2.00000 204 -2.6539 2.00000 205 -2.6275 2.00000 206 -2.5984 2.00000 207 -2.5845 2.00000 208 -2.5701 2.00000 209 -2.4158 2.00000 210 -2.3372 2.00000 211 -2.2933 2.00000 212 -2.2632 2.00000 213 -2.2212 2.00000 214 -2.2201 2.00000 215 -2.1856 2.00000 216 -2.1538 2.00000 217 -2.1514 2.00000 218 -2.0271 2.00000 219 -2.0000 2.00000 220 -1.9684 2.00000 221 -1.9286 2.00000 222 -1.9095 2.00000 223 -1.8666 2.00000 224 -1.8517 2.00000 225 -1.7514 2.00000 226 -1.7281 2.00000 227 -1.7150 2.00000 228 -1.7088 2.00000 229 -1.5312 2.00000 230 -1.5246 2.00000 231 -1.5115 2.00000 232 -1.4941 2.00000 233 -1.4698 2.00000 234 -1.4594 2.00000 235 -1.4098 2.00000 236 -1.3681 2.00000 237 -1.3039 2.00000 238 -1.2782 2.00000 239 -1.2458 2.00000 240 -1.2285 2.00000 241 -1.2117 2.00000 242 -1.1967 2.00000 243 -1.1750 2.00000 244 -1.1619 2.00000 245 -1.1484 2.00000 246 -1.1372 2.00000 247 -1.0825 2.00000 248 -1.0822 2.00000 249 -1.0486 2.00000 250 -1.0315 2.00000 251 -1.0299 2.00000 252 -1.0087 2.00000 253 -0.9943 2.00000 254 -0.9747 2.00000 255 -0.9391 2.00000 256 -0.9348 2.00000 257 -0.9293 2.00000 258 -0.9263 2.00000 259 -0.9047 2.00000 260 -0.8943 2.00000 261 -0.8774 2.00000 262 -0.8707 2.00000 263 -0.8673 2.00000 264 -0.8176 2.00000 265 -0.8064 2.00000 266 -0.7954 2.00000 267 -0.7580 2.00000 268 -0.7519 2.00000 269 -0.7432 2.00000 270 -0.7352 2.00000 271 -0.7127 2.00000 272 -0.6738 2.00000 273 -0.6472 2.00000 274 -0.6425 2.00000 275 -0.6349 2.00000 276 -0.5626 2.00000 277 -0.5323 2.00000 278 -0.5049 2.00000 279 -0.3348 2.00000 280 -0.3203 2.00000 281 5.5741 0.00000 282 5.7310 0.00000 283 6.0102 0.00000 284 6.0511 0.00000 285 6.0965 0.00000 286 6.1986 0.00000 287 6.4676 0.00000 288 6.6683 0.00000 289 7.0075 0.00000 290 7.0267 0.00000 291 7.1243 0.00000 292 7.1641 0.00000 293 7.1965 0.00000 294 7.3538 0.00000 295 7.4188 0.00000 296 7.4212 0.00000 297 7.4231 0.00000 298 7.4467 0.00000 299 7.4925 0.00000 300 7.5684 0.00000 301 7.5915 0.00000 302 7.6912 0.00000 303 7.7592 0.00000 304 7.7913 0.00000 305 7.7978 0.00000 306 7.8350 0.00000 307 7.8367 0.00000 308 7.8605 0.00000 309 7.9683 0.00000 310 7.9792 0.00000 311 8.0249 0.00000 312 8.0379 0.00000 313 8.0595 0.00000 314 8.1077 0.00000 315 8.1205 0.00000 316 8.1260 0.00000 317 8.2119 0.00000 318 8.2242 0.00000 319 8.2290 0.00000 320 8.2774 0.00000 321 8.3142 0.00000 322 8.3329 0.00000 323 8.3849 0.00000 324 8.4062 0.00000 325 8.4847 0.00000 326 8.4907 0.00000 327 8.4907 0.00000 328 8.5251 0.00000 329 8.5530 0.00000 330 8.5668 0.00000 331 8.5669 0.00000 332 8.6620 0.00000 333 8.6789 0.00000 334 8.7419 0.00000 335 8.7638 0.00000 336 8.7997 0.00000 337 8.8080 0.00000 338 8.8198 0.00000 339 8.8843 0.00000 340 8.8916 0.00000 341 8.9288 0.00000 342 8.9377 0.00000 343 8.9436 0.00000 344 9.0693 0.00000 345 9.0759 0.00000 346 9.1081 0.00000 347 9.1566 0.00000 348 9.1738 0.00000 349 9.2048 0.00000 350 9.2356 0.00000 351 9.2382 0.00000 352 9.2902 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.131 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.131 -2.147 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.748 0.000 -0.000 -16.502 0.000 -0.000 -0.000 -0.001 0.000 -16.751 0.001 0.000 -16.505 0.001 -0.002 -0.002 -0.000 0.001 -16.751 -0.000 0.001 -16.504 0.000 0.000 -16.502 0.000 -0.000 -16.252 0.000 -0.000 -0.000 -0.001 0.000 -16.505 0.001 0.000 -16.255 0.001 -0.002 -0.002 -0.000 0.001 -16.504 -0.000 0.001 -16.254 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.009 -0.031 0.000 0.009 0.032 0.000 0.000 0.001 -0.001 0.001 -0.006 0.216 0.000 0.059 0.015 0.000 -0.053 0.001 0.000 0.000 -0.001 -0.000 -0.001 0.000 0.000 3.408 0.000 0.000 -1.373 0.000 0.000 0.034 0.001 0.000 0.000 0.000 -0.009 0.059 0.000 3.151 0.015 0.000 -1.158 -0.003 0.000 0.000 0.028 -0.011 -0.002 -0.031 0.015 0.000 0.015 3.266 0.000 -0.003 -1.258 0.000 0.000 -0.016 -0.009 -0.010 0.000 0.000 -1.373 0.000 0.000 1.350 0.000 0.000 -0.026 -0.002 0.000 0.000 0.000 0.009 -0.053 0.000 -1.158 -0.003 0.000 1.175 -0.008 0.000 0.000 -0.023 0.012 0.002 0.032 0.001 0.000 -0.003 -1.258 0.000 -0.008 1.261 0.000 0.000 0.012 0.008 0.011 0.000 0.000 0.034 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.028 -0.016 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.011 -0.009 0.000 0.012 0.008 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.002 -0.010 0.000 0.002 0.011 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998631 Edisp (eV): -12.73694 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.28569 1161.28569 1161.28569 Ewald -5480.74604 -8386.59072 -7201.88333 0.00000 0.00000 434.47076 Hartree 5783.91981 3874.60275 4355.18700 -0.00003 -0.00001 303.93396 E(xc) -2509.90554 -2514.71701 -2510.69427 0.00015 0.00003 1.25770 Local -8598.03935 -3998.38197 -5434.78643 0.00180 0.00001 -720.10077 n-local -688.22901 -696.90656 -686.60816 -0.01409 -0.00008 -1.67087 augment 157.58475 170.97986 155.35869 -0.00149 0.00006 -0.13228 Kinetic 10189.10586 10404.32365 10176.51420 0.06148 0.00256 -17.37515 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.65583 -15.07783 -13.79829 -0.00000 0.00000 0.36439 ------------------------------------------------------------------------------------- Total 1.32035 -0.48215 0.57509 0.00000 0.00000 0.74773 in kB 1.42270 -0.51952 0.61967 0.00000 0.00000 0.80570 external pressure = 0.51 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.91 direct lattice vectors reciprocal lattice vectors 19.756826961 0.000000000 -0.228448433 0.050672495 -0.062801785 0.004936397 9.878413481 7.961557100 -0.114224217 0.000000000 0.125603571 0.000000000 -0.921930459 0.000000000 9.463686500 0.001223207 0.000000000 0.105786230 length of vectors 19.758147693 12.687887591 9.508486627 0.080846360 0.125603571 0.105793301 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.116E+03 -.494E-05 0.491E+02 0.115E+03 0.153E-10 -.494E+02 0.704E+00 0.136E-19 0.265E+00 -.357E-02 -.338E-06 -.121E-02 0.116E+03 0.494E-05 -.491E+02 -.115E+03 -.140E-10 0.494E+02 -.704E+00 -.136E-19 -.265E+00 0.357E-02 0.338E-06 0.121E-02 -.145E+03 -.798E-05 0.748E+02 0.144E+03 0.839E-11 -.745E+02 0.484E+00 0.000E+00 -.308E+00 0.103E-01 0.352E-06 0.184E-02 0.145E+03 0.798E-05 -.748E+02 -.144E+03 -.926E-11 0.745E+02 -.484E+00 0.000E+00 0.308E+00 -.103E-01 -.352E-06 -.184E-02 -.261E+02 -.733E+02 -.630E+02 0.256E+02 0.729E+02 0.635E+02 0.380E+00 0.414E+00 -.406E+00 0.225E-02 0.977E-03 0.343E-02 0.261E+02 -.733E+02 0.630E+02 -.256E+02 0.729E+02 -.635E+02 -.380E+00 0.414E+00 0.406E+00 -.225E-02 0.977E-03 -.343E-02 0.261E+02 0.733E+02 0.630E+02 -.256E+02 -.729E+02 -.635E+02 -.380E+00 -.414E+00 0.406E+00 -.225E-02 -.977E-03 -.343E-02 -.261E+02 0.733E+02 -.630E+02 0.256E+02 -.729E+02 0.635E+02 0.380E+00 -.414E+00 -.406E+00 0.225E-02 -.977E-03 0.343E-02 -.797E-12 -.143E-13 -.228E-11 -.219E-12 -.167E-12 -.343E-12 0.101E-27 0.000E+00 0.000E+00 0.651E-13 0.109E-12 0.734E-12 0.494E-13 0.359E-13 0.134E-13 -.472E-12 0.105E-11 0.494E-12 0.101E-27 0.000E+00 -.404E-27 0.582E-12 0.474E-12 -.385E-12 -.446E-13 -.325E-13 -.341E-13 0.330E-12 0.243E-12 0.558E-12 0.404E-27 0.000E+00 -.808E-27 -.582E-13 0.101E-12 -.134E-12 -.443E-12 -.432E-12 0.179E-11 0.214E-12 -.607E-13 0.480E-14 -.101E-27 0.000E+00 0.000E+00 -.168E-12 -.218E-12 0.593E-12 0.190E+01 -.237E+01 0.119E+01 -.189E+01 0.252E+01 -.144E+01 -.131E-01 -.131E+00 0.136E+00 0.305E-03 0.182E-02 -.585E-03 -.190E+01 -.237E+01 -.119E+01 0.189E+01 0.252E+01 0.144E+01 0.131E-01 -.131E+00 -.136E+00 -.304E-03 0.182E-02 0.585E-03 -.190E+01 0.237E+01 -.119E+01 0.189E+01 -.252E+01 0.144E+01 0.131E-01 0.131E+00 -.136E+00 -.305E-03 -.182E-02 0.585E-03 0.190E+01 0.237E+01 0.119E+01 -.189E+01 -.252E+01 -.144E+01 -.131E-01 0.131E+00 0.136E+00 0.304E-03 -.182E-02 -.585E-03 -.472E+02 0.931E+00 -.853E+01 0.461E+02 -.242E+01 0.889E+01 0.112E+01 0.157E+01 -.404E+00 0.697E-03 0.514E-03 0.405E-03 0.472E+02 0.931E+00 0.853E+01 -.461E+02 -.242E+01 -.889E+01 -.112E+01 0.157E+01 0.404E+00 -.697E-03 0.514E-03 -.405E-03 0.472E+02 -.931E+00 0.853E+01 -.461E+02 0.242E+01 -.889E+01 -.112E+01 -.157E+01 0.404E+00 -.697E-03 -.514E-03 -.405E-03 -.472E+02 -.931E+00 -.853E+01 0.461E+02 0.242E+01 0.889E+01 0.112E+01 -.157E+01 -.404E+00 0.697E-03 -.514E-03 0.405E-03 0.549E+02 -.861E+01 0.504E+01 -.576E+02 0.102E+02 -.524E+01 0.268E+01 -.159E+01 0.250E+00 -.395E-02 0.407E-02 -.187E-02 -.549E+02 -.861E+01 -.504E+01 0.576E+02 0.102E+02 0.524E+01 -.268E+01 -.159E+01 -.250E+00 0.395E-02 0.407E-02 0.187E-02 -.549E+02 0.861E+01 -.504E+01 0.576E+02 -.102E+02 0.524E+01 -.268E+01 0.159E+01 -.250E+00 0.395E-02 -.407E-02 0.187E-02 0.549E+02 0.861E+01 0.504E+01 -.576E+02 -.102E+02 -.524E+01 0.268E+01 0.159E+01 0.250E+00 -.395E-02 -.407E-02 -.187E-02 -.134E+02 -.132E-06 -.539E+02 0.130E+02 0.399E-12 0.541E+02 0.427E+00 -.542E-19 -.543E-01 0.910E-02 0.392E-06 -.255E-02 0.134E+02 0.132E-06 0.539E+02 -.130E+02 -.885E-12 -.541E+02 -.427E+00 0.542E-19 0.543E-01 -.910E-02 -.392E-06 0.255E-02 0.273E+02 -.156E-05 0.561E+02 -.279E+02 0.129E-10 -.566E+02 0.590E+00 0.000E+00 0.565E+00 0.770E-02 0.328E-06 0.479E-02 -.273E+02 0.156E-05 -.561E+02 0.279E+02 -.121E-10 0.566E+02 -.590E+00 0.000E+00 -.565E+00 -.770E-02 -.328E-06 -.479E-02 0.248E+02 -.816E+02 0.326E+02 -.252E+02 0.817E+02 -.330E+02 0.401E+00 -.767E-01 0.380E+00 -.498E-03 0.142E-02 -.183E-02 -.248E+02 -.816E+02 -.326E+02 0.252E+02 0.817E+02 0.330E+02 -.401E+00 -.767E-01 -.380E+00 0.498E-03 0.142E-02 0.183E-02 -.248E+02 0.816E+02 -.326E+02 0.252E+02 -.817E+02 0.330E+02 -.401E+00 0.767E-01 -.380E+00 0.498E-03 -.142E-02 0.183E-02 0.248E+02 0.816E+02 0.326E+02 -.252E+02 -.817E+02 -.330E+02 0.401E+00 0.767E-01 0.380E+00 -.498E-03 -.142E-02 -.183E-02 0.163E+02 -.230E+03 0.101E+03 -.255E+02 0.266E+03 -.122E+03 0.930E+01 -.357E+02 0.201E+02 0.164E-02 0.978E-02 -.371E-02 -.163E+02 -.230E+03 -.101E+03 0.255E+02 0.266E+03 0.122E+03 -.930E+01 -.357E+02 -.201E+02 -.164E-02 0.978E-02 0.371E-02 -.163E+02 0.230E+03 -.101E+03 0.255E+02 -.266E+03 0.122E+03 -.930E+01 0.357E+02 -.201E+02 -.164E-02 -.978E-02 0.371E-02 0.163E+02 0.230E+03 0.101E+03 -.255E+02 -.266E+03 -.122E+03 0.930E+01 0.357E+02 0.201E+02 0.164E-02 -.978E-02 -.371E-02 0.112E+02 0.217E+03 0.107E+03 -.183E+02 -.253E+03 -.129E+03 0.718E+01 0.365E+02 0.225E+02 0.523E-02 0.656E-02 0.157E-03 -.112E+02 0.217E+03 -.107E+03 0.183E+02 -.253E+03 0.129E+03 -.718E+01 0.365E+02 -.225E+02 -.522E-02 0.656E-02 -.157E-03 -.112E+02 -.217E+03 -.107E+03 0.183E+02 0.253E+03 0.129E+03 -.718E+01 -.365E+02 -.225E+02 -.523E-02 -.656E-02 -.157E-03 0.112E+02 -.217E+03 0.107E+03 -.183E+02 0.253E+03 -.129E+03 0.718E+01 -.365E+02 0.225E+02 0.522E-02 -.656E-02 0.157E-03 0.442E+02 0.924E+01 -.230E+03 -.592E+02 -.104E+02 0.271E+03 0.150E+02 0.104E+01 -.412E+02 0.129E-02 0.186E-02 -.528E-03 -.442E+02 0.924E+01 0.230E+03 0.592E+02 -.104E+02 -.271E+03 -.150E+02 0.104E+01 0.412E+02 -.129E-02 0.186E-02 0.528E-03 -.442E+02 -.924E+01 0.230E+03 0.592E+02 0.104E+02 -.271E+03 -.150E+02 -.104E+01 0.412E+02 -.129E-02 -.186E-02 0.528E-03 0.442E+02 -.924E+01 -.230E+03 -.592E+02 0.104E+02 0.271E+03 0.150E+02 -.104E+01 -.412E+02 0.129E-02 -.186E-02 -.528E-03 -.632E+01 -.203E+03 0.103E+03 -.229E+01 0.237E+03 -.120E+03 0.865E+01 -.346E+02 0.172E+02 0.364E-02 0.638E-03 -.293E-02 0.632E+01 -.203E+03 -.103E+03 0.229E+01 0.237E+03 0.120E+03 -.865E+01 -.346E+02 -.172E+02 -.364E-02 0.639E-03 0.293E-02 0.632E+01 0.203E+03 -.103E+03 0.229E+01 -.237E+03 0.120E+03 -.865E+01 0.346E+02 -.172E+02 -.364E-02 -.638E-03 0.293E-02 -.632E+01 0.203E+03 0.103E+03 -.229E+01 -.237E+03 -.120E+03 0.865E+01 0.346E+02 0.172E+02 0.364E-02 -.639E-03 -.293E-02 0.168E+01 0.185E+03 0.111E+03 -.122E+02 -.216E+03 -.128E+03 0.106E+02 0.315E+02 0.170E+02 -.714E-03 0.218E-02 -.799E-02 -.168E+01 0.185E+03 -.111E+03 0.122E+02 -.216E+03 0.128E+03 -.106E+02 0.315E+02 -.170E+02 0.714E-03 0.218E-02 0.799E-02 -.168E+01 -.185E+03 -.111E+03 0.122E+02 0.216E+03 0.128E+03 -.106E+02 -.315E+02 -.170E+02 0.714E-03 -.218E-02 0.799E-02 0.168E+01 -.185E+03 0.111E+03 -.122E+02 0.216E+03 -.128E+03 0.106E+02 -.315E+02 0.170E+02 -.714E-03 -.218E-02 -.799E-02 0.220E+02 -.219E+02 -.216E+03 -.351E+02 0.236E+02 0.255E+03 0.131E+02 -.169E+01 -.390E+02 0.183E-02 0.720E-02 0.113E-02 -.220E+02 -.219E+02 0.216E+03 0.351E+02 0.236E+02 -.255E+03 -.131E+02 -.169E+01 0.390E+02 -.183E-02 0.720E-02 -.113E-02 -.220E+02 0.219E+02 0.216E+03 0.351E+02 -.236E+02 -.255E+03 -.131E+02 0.169E+01 0.390E+02 -.183E-02 -.720E-02 -.113E-02 0.220E+02 0.219E+02 -.216E+03 -.351E+02 -.236E+02 0.255E+03 0.131E+02 0.169E+01 -.390E+02 0.183E-02 -.720E-02 0.113E-02 -.238E+03 -.516E+02 -.200E+02 0.278E+03 0.584E+02 0.254E+02 -.404E+02 -.678E+01 -.548E+01 -.388E-02 0.806E-03 0.221E-02 0.238E+03 -.516E+02 0.200E+02 -.278E+03 0.584E+02 -.254E+02 0.404E+02 -.678E+01 0.548E+01 0.388E-02 0.806E-03 -.221E-02 0.238E+03 0.516E+02 0.200E+02 -.278E+03 -.584E+02 -.254E+02 0.404E+02 0.678E+01 0.548E+01 0.388E-02 -.806E-03 -.221E-02 -.238E+03 0.516E+02 -.200E+02 0.278E+03 -.584E+02 0.254E+02 -.404E+02 0.678E+01 -.548E+01 -.388E-02 -.806E-03 0.221E-02 -.278E+03 0.204E+02 0.148E+01 0.325E+03 -.232E+02 -.133E+00 -.471E+02 0.284E+01 -.142E+01 0.723E-02 0.443E-02 -.314E-02 0.278E+03 0.204E+02 -.148E+01 -.325E+03 -.232E+02 0.133E+00 0.471E+02 0.284E+01 0.142E+01 -.723E-02 0.443E-02 0.314E-02 0.278E+03 -.204E+02 -.148E+01 -.325E+03 0.232E+02 0.133E+00 0.471E+02 -.284E+01 0.142E+01 -.723E-02 -.443E-02 0.314E-02 -.278E+03 -.204E+02 0.148E+01 0.325E+03 0.232E+02 -.133E+00 -.471E+02 -.284E+01 -.142E+01 0.723E-02 -.443E-02 -.314E-02 -.106E+02 -.151E-04 -.114E+03 -.728E+01 0.127E-10 0.839E+02 0.179E+02 0.542E-19 0.297E+02 -.609E-03 0.277E-06 -.164E-01 0.106E+02 0.151E-04 0.114E+03 0.728E+01 -.858E-11 -.839E+02 -.179E+02 -.542E-19 -.297E+02 0.609E-03 -.277E-06 0.164E-01 -.607E+01 -.475E-05 -.107E+03 0.487E+01 0.485E-11 0.742E+02 0.126E+01 0.271E-19 0.329E+02 0.272E-03 -.119E-06 0.822E-02 0.607E+01 0.475E-05 0.107E+03 -.487E+01 -.604E-11 -.742E+02 -.126E+01 -.271E-19 -.329E+02 -.272E-03 0.119E-06 -.822E-02 0.283E+02 0.508E+02 -.583E+01 -.333E+02 -.189E+02 -.344E+01 0.504E+01 -.319E+02 0.933E+01 0.382E-03 -.167E-02 -.247E-02 -.283E+02 0.508E+02 0.583E+01 0.333E+02 -.189E+02 0.344E+01 -.504E+01 -.319E+02 -.933E+01 -.382E-03 -.167E-02 0.247E-02 -.283E+02 -.508E+02 0.583E+01 0.333E+02 0.189E+02 0.344E+01 -.504E+01 0.319E+02 -.933E+01 -.382E-03 0.167E-02 0.247E-02 0.283E+02 -.508E+02 -.583E+01 -.333E+02 0.189E+02 -.344E+01 0.504E+01 0.319E+02 0.933E+01 0.382E-03 0.167E-02 -.247E-02 0.246E+02 -.116E+03 0.141E+03 -.633E+02 0.113E+03 -.152E+03 0.388E+02 0.311E+01 0.113E+02 0.494E-02 0.411E-02 -.758E-02 -.246E+02 -.116E+03 -.141E+03 0.633E+02 0.113E+03 0.152E+03 -.388E+02 0.311E+01 -.113E+02 -.494E-02 0.411E-02 0.758E-02 -.246E+02 0.116E+03 -.141E+03 0.633E+02 -.113E+03 0.152E+03 -.388E+02 -.311E+01 -.113E+02 -.494E-02 -.411E-02 0.758E-02 0.246E+02 0.116E+03 0.141E+03 -.633E+02 -.113E+03 -.152E+03 0.388E+02 -.311E+01 0.113E+02 0.494E-02 -.411E-02 -.758E-02 0.126E+02 0.846E+02 0.111E+03 -.479E+02 -.689E+02 -.118E+03 0.354E+02 -.156E+02 0.666E+01 0.682E-02 0.665E-02 0.122E-01 -.126E+02 0.846E+02 -.111E+03 0.479E+02 -.689E+02 0.118E+03 -.354E+02 -.156E+02 -.666E+01 -.682E-02 0.665E-02 -.122E-01 -.126E+02 -.846E+02 -.111E+03 0.479E+02 0.689E+02 0.118E+03 -.354E+02 0.156E+02 -.666E+01 -.682E-02 -.665E-02 -.122E-01 0.126E+02 -.846E+02 0.111E+03 -.479E+02 0.689E+02 -.118E+03 0.354E+02 0.156E+02 0.666E+01 0.682E-02 -.665E-02 0.122E-01 -.232E+02 0.266E+02 -.271E+02 0.451E+02 -.444E+01 0.398E+02 -.218E+02 -.222E+02 -.127E+02 -.674E-03 0.720E-02 -.467E-02 0.232E+02 0.266E+02 0.271E+02 -.451E+02 -.444E+01 -.398E+02 0.218E+02 -.222E+02 0.127E+02 0.674E-03 0.720E-02 0.467E-02 0.232E+02 -.266E+02 0.271E+02 -.451E+02 0.444E+01 -.398E+02 0.218E+02 0.222E+02 0.127E+02 0.674E-03 -.720E-02 0.467E-02 -.232E+02 -.266E+02 -.271E+02 0.451E+02 0.444E+01 0.398E+02 -.218E+02 0.222E+02 -.127E+02 -.674E-03 -.720E-02 -.467E-02 0.461E+02 -.627E-05 -.472E+02 -.754E+02 -.200E-11 0.248E+02 0.293E+02 0.000E+00 0.224E+02 -.659E-03 -.129E-06 -.210E-03 -.461E+02 0.627E-05 0.472E+02 0.754E+02 0.112E-11 -.248E+02 -.293E+02 0.000E+00 -.224E+02 0.659E-03 0.129E-06 0.210E-03 -.740E+02 -.905E-05 -.255E+02 0.819E+02 0.761E-12 0.261E+02 -.780E+01 0.000E+00 -.446E+00 0.149E-02 0.784E-07 -.996E-03 0.740E+02 0.905E-05 0.255E+02 -.819E+02 -.925E-12 -.261E+02 0.780E+01 0.000E+00 0.446E+00 -.149E-02 -.784E-07 0.996E-03 0.209E+02 -.161E-05 -.954E+02 -.238E+02 0.292E-11 0.103E+03 0.287E+01 0.000E+00 -.795E+01 -.543E-04 0.293E-07 -.221E-03 -.209E+02 0.161E-05 0.954E+02 0.238E+02 -.233E-11 -.103E+03 -.287E+01 0.000E+00 0.795E+01 0.543E-04 -.293E-07 0.221E-03 -.519E+02 -.802E-06 -.441E+02 0.585E+02 -.240E-14 0.475E+02 -.662E+01 0.000E+00 -.336E+01 -.571E-03 -.464E-07 0.451E-03 0.519E+02 0.802E-06 0.441E+02 -.585E+02 -.189E-12 -.475E+02 0.662E+01 0.000E+00 0.336E+01 0.571E-03 0.464E-07 -.451E-03 0.530E+02 -.219E-05 -.837E+02 -.587E+02 0.708E-12 0.899E+02 0.582E+01 -.106E-21 -.613E+01 0.302E-03 0.708E-08 0.404E-03 -.530E+02 0.219E-05 0.837E+02 0.587E+02 -.926E-12 -.899E+02 -.582E+01 0.106E-21 0.613E+01 -.302E-03 -.708E-08 -.404E-03 -.338E+02 0.269E+02 -.487E+02 0.380E+02 -.288E+02 0.539E+02 -.420E+01 0.185E+01 -.514E+01 0.583E-03 -.510E-04 0.722E-03 0.338E+02 0.269E+02 0.487E+02 -.380E+02 -.288E+02 -.539E+02 0.420E+01 0.185E+01 0.514E+01 -.583E-03 -.511E-04 -.722E-03 0.338E+02 -.269E+02 0.487E+02 -.380E+02 0.288E+02 -.539E+02 0.420E+01 -.185E+01 0.514E+01 -.583E-03 0.510E-04 -.722E-03 -.338E+02 -.269E+02 -.487E+02 0.380E+02 0.288E+02 0.539E+02 -.420E+01 -.185E+01 -.514E+01 0.583E-03 0.511E-04 0.722E-03 0.402E+02 0.640E+02 0.202E+02 -.444E+02 -.700E+02 -.223E+02 0.409E+01 0.604E+01 0.213E+01 0.110E-02 0.885E-03 0.429E-03 -.402E+02 0.640E+02 -.202E+02 0.444E+02 -.700E+02 0.223E+02 -.409E+01 0.604E+01 -.213E+01 -.110E-02 0.885E-03 -.429E-03 -.402E+02 -.640E+02 -.202E+02 0.444E+02 0.700E+02 0.223E+02 -.409E+01 -.604E+01 -.213E+01 -.110E-02 -.885E-03 -.429E-03 0.402E+02 -.640E+02 0.202E+02 -.444E+02 0.700E+02 -.223E+02 0.409E+01 -.604E+01 0.213E+01 0.110E-02 -.885E-03 0.429E-03 -.571E+02 -.169E+02 0.557E+02 0.636E+02 0.160E+02 -.605E+02 -.640E+01 0.872E+00 0.481E+01 -.185E-04 0.682E-03 -.166E-03 0.571E+02 -.169E+02 -.557E+02 -.636E+02 0.160E+02 0.605E+02 0.640E+01 0.872E+00 -.481E+01 0.186E-04 0.682E-03 0.166E-03 0.571E+02 0.169E+02 -.557E+02 -.636E+02 -.160E+02 0.605E+02 0.640E+01 -.872E+00 -.481E+01 0.185E-04 -.682E-03 0.166E-03 -.571E+02 0.169E+02 0.557E+02 0.636E+02 -.160E+02 -.605E+02 -.640E+01 -.872E+00 0.481E+01 -.186E-04 -.682E-03 -.166E-03 -.330E+02 -.441E+02 -.228E+02 0.356E+02 0.474E+02 0.293E+02 -.274E+01 -.322E+01 -.657E+01 0.357E-03 0.479E-03 -.697E-03 0.330E+02 -.441E+02 0.228E+02 -.356E+02 0.474E+02 -.293E+02 0.274E+01 -.322E+01 0.657E+01 -.357E-03 0.479E-03 0.697E-03 0.330E+02 0.441E+02 0.228E+02 -.356E+02 -.474E+02 -.293E+02 0.274E+01 0.322E+01 0.657E+01 -.357E-03 -.479E-03 0.697E-03 -.330E+02 0.441E+02 -.228E+02 0.356E+02 -.474E+02 0.293E+02 -.274E+01 0.322E+01 -.657E+01 0.357E-03 -.479E-03 -.697E-03 -.564E+02 0.285E+02 0.593E+02 0.622E+02 -.297E+02 -.650E+02 -.586E+01 0.111E+01 0.576E+01 0.635E-03 0.107E-02 0.839E-03 0.564E+02 0.285E+02 -.593E+02 -.622E+02 -.297E+02 0.650E+02 0.586E+01 0.111E+01 -.576E+01 -.635E-03 0.107E-02 -.839E-03 0.564E+02 -.285E+02 -.593E+02 -.622E+02 0.297E+02 0.650E+02 0.586E+01 -.111E+01 -.576E+01 -.635E-03 -.107E-02 -.839E-03 -.564E+02 -.285E+02 0.593E+02 0.622E+02 0.297E+02 -.650E+02 -.586E+01 -.111E+01 0.576E+01 0.635E-03 -.107E-02 0.839E-03 -.240E+02 0.481E+02 -.257E+02 0.260E+02 -.521E+02 0.322E+02 -.189E+01 0.400E+01 -.655E+01 0.562E-03 0.132E-02 0.420E-03 0.240E+02 0.481E+02 0.257E+02 -.260E+02 -.521E+02 -.322E+02 0.189E+01 0.400E+01 0.655E+01 -.562E-03 0.132E-02 -.420E-03 0.240E+02 -.481E+02 0.257E+02 -.260E+02 0.521E+02 -.322E+02 0.189E+01 -.400E+01 0.655E+01 -.562E-03 -.132E-02 -.420E-03 -.240E+02 -.481E+02 -.257E+02 0.260E+02 0.521E+02 0.322E+02 -.189E+01 -.400E+01 -.655E+01 0.562E-03 -.132E-02 0.420E-03 -.511E+01 0.796E+02 -.664E-01 0.587E+01 -.872E+02 -.828E+00 -.811E+00 0.763E+01 0.912E+00 0.684E-03 0.378E-03 -.552E-03 0.511E+01 0.796E+02 0.664E-01 -.587E+01 -.872E+02 0.828E+00 0.811E+00 0.763E+01 -.912E+00 -.684E-03 0.378E-03 0.552E-03 0.511E+01 -.796E+02 0.664E-01 -.587E+01 0.872E+02 0.828E+00 0.811E+00 -.763E+01 -.912E+00 -.684E-03 -.378E-03 0.552E-03 -.511E+01 -.796E+02 -.664E-01 0.587E+01 0.872E+02 -.828E+00 -.811E+00 -.763E+01 0.912E+00 0.684E-03 -.378E-03 -.552E-03 0.468E+02 -.114E+02 0.186E+02 -.539E+02 0.132E+02 -.221E+02 0.699E+01 -.179E+01 0.344E+01 0.694E-03 0.802E-03 -.400E-03 -.468E+02 -.114E+02 -.186E+02 0.539E+02 0.132E+02 0.221E+02 -.699E+01 -.179E+01 -.344E+01 -.694E-03 0.802E-03 0.400E-03 -.468E+02 0.114E+02 -.186E+02 0.539E+02 -.132E+02 0.221E+02 -.699E+01 0.179E+01 -.344E+01 -.694E-03 -.802E-03 0.400E-03 0.468E+02 0.114E+02 0.186E+02 -.539E+02 -.132E+02 -.221E+02 0.699E+01 0.179E+01 0.344E+01 0.694E-03 -.802E-03 -.400E-03 -.576E+02 -.453E-05 0.157E+02 0.646E+02 -.428E-12 -.181E+02 -.707E+01 0.000E+00 0.241E+01 -.206E-03 -.103E-07 0.321E-03 0.576E+02 0.453E-05 -.157E+02 -.646E+02 0.252E-12 0.181E+02 0.707E+01 0.000E+00 -.241E+01 0.206E-03 0.103E-07 -.321E-03 0.121E+02 -.711E-07 -.778E+02 -.123E+02 0.124E-12 0.858E+02 0.171E+00 -.169E-20 -.806E+01 -.216E-03 -.185E-07 0.748E-03 -.121E+02 0.711E-07 0.778E+02 0.123E+02 -.209E-12 -.858E+02 -.171E+00 0.169E-20 0.806E+01 0.216E-03 0.185E-07 -.748E-03 ----------------------------------------------------------------------------------------------- -.410E-10 -.879E-10 -.178E-09 -.123E-12 0.256E-12 -.242E-12 -.266E-14 -.977E-14 -.124E-13 0.835E-11 0.656E-11 0.144E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44183 0.00000 3.90926 -0.052860 -0.000000 -0.015560 5.39307 0.00000 5.32598 0.052860 -0.000000 0.015560 2.83710 0.00000 8.59942 0.060239 -0.000000 0.015812 15.99780 0.00000 0.63581 -0.060239 -0.000000 -0.015812 22.87247 4.89664 7.71614 -0.034869 0.012893 0.006014 15.71926 4.89664 1.29065 0.034869 0.012893 -0.006014 5.84084 3.06492 1.40487 0.034869 -0.012893 -0.006014 12.99405 3.06492 7.83036 -0.034869 -0.012893 0.006014 9.41745 0.00000 4.61762 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.47824 3.98078 4.67473 0.000000 -0.000000 0.000000 14.35665 3.98078 4.56051 -0.000000 -0.000000 -0.000000 19.56307 4.01269 2.15362 -0.003731 0.010502 -0.115441 19.02865 4.01269 6.85317 0.003731 0.010502 0.115441 9.15024 3.94887 6.96740 0.003731 -0.010502 0.115441 9.68466 3.94887 2.26784 -0.003731 -0.010502 -0.115441 21.21579 5.26002 4.65592 0.001337 0.071931 -0.020883 17.37593 5.26002 4.35087 -0.001337 0.071931 0.020883 7.49752 2.70153 4.46509 -0.001337 -0.071931 0.020883 11.33738 2.70153 4.77014 0.001337 -0.071931 -0.020883 16.93285 2.73324 9.16993 -0.021245 0.015124 0.023278 21.65888 2.73324 -0.16314 0.021245 0.015124 -0.023278 11.78046 5.22832 -0.04892 0.021245 -0.015124 -0.023278 7.05443 5.22832 9.28416 -0.021245 -0.015124 0.023278 3.85808 0.00000 2.36542 0.088305 -0.000000 0.086192 14.97682 0.00000 6.86982 -0.088305 -0.000000 -0.086192 2.10058 0.00000 5.49921 0.010338 -0.000000 0.015226 16.73431 0.00000 3.73603 -0.010338 -0.000000 -0.015226 23.30184 6.17081 1.05887 -0.015938 0.014959 -0.011817 15.28988 6.17081 7.94792 0.015938 0.014959 0.011817 5.41147 1.79075 8.06214 0.015938 -0.014959 0.011817 13.42343 1.79075 1.17310 -0.015938 -0.014959 -0.011817 20.29566 3.86360 8.44019 -0.004541 -0.017931 -0.003828 18.29606 3.86360 0.56660 0.004541 -0.017931 0.003828 8.41765 4.09796 0.68082 0.004541 0.017931 0.003828 10.41725 4.09796 8.55441 -0.004541 0.017931 -0.003828 20.84251 4.14797 3.75518 -0.005567 0.010996 0.102491 17.74921 4.14797 5.25161 0.005567 0.010996 -0.102491 7.87080 3.81359 5.36583 0.005567 -0.010996 -0.102491 10.96410 3.81359 3.86941 -0.005567 -0.010996 0.102491 20.60241 5.08349 5.98411 -0.026488 -0.098099 0.003833 17.98931 5.08349 3.02268 0.026488 -0.098099 -0.003833 8.11090 2.87807 3.13690 0.026488 0.098099 -0.003833 10.72400 2.87807 6.09834 -0.026488 0.098099 0.003833 20.77779 6.56102 4.04895 -0.003644 0.063921 -0.071952 17.81393 6.56102 4.95784 0.003644 0.063921 0.071952 7.93552 1.40053 5.07206 0.003644 -0.063921 0.071952 10.89938 1.40053 4.16318 -0.003644 -0.063921 -0.071952 20.20511 1.44716 8.70416 -0.022397 0.035113 0.031133 18.38662 1.44716 0.30263 0.022397 0.035113 -0.031133 8.50820 6.51440 0.41685 0.022397 -0.035113 -0.031133 10.32669 6.51440 8.81839 -0.022397 -0.035113 0.031133 21.11776 2.93351 1.20980 -0.014504 -0.042319 0.000224 17.47396 2.93351 7.79699 0.014504 -0.042319 -0.000224 7.59555 5.02804 7.91122 0.014504 0.042319 -0.000224 11.23935 5.02804 1.32402 -0.014504 0.042319 0.000224 22.69848 5.34135 4.79919 -0.011456 -0.023672 -0.025683 15.89324 5.34135 4.20760 0.011456 -0.023672 0.025683 6.01483 2.62021 4.32182 0.011456 0.023672 0.025683 12.82007 2.62021 4.91342 -0.011456 0.023672 -0.025683 3.36866 2.64978 0.09124 0.041761 0.029670 -0.036999 15.46624 2.64978 9.14400 -0.041761 0.029670 0.036999 25.34465 5.31178 9.02978 -0.041761 -0.029670 0.036999 13.24707 5.31178 -0.02299 0.041761 -0.029670 -0.036999 0.78355 0.00000 1.90600 0.063992 -0.000000 -0.011217 18.05135 0.00000 7.32924 -0.063992 -0.000000 0.011217 9.93768 0.00000 6.55639 0.047120 -0.000000 0.050258 8.89721 0.00000 2.67885 -0.047120 -0.000000 -0.050258 3.55641 2.68110 5.98876 -0.001765 0.025447 0.046709 15.27849 2.68110 3.24648 0.001765 0.025447 -0.046709 25.15690 5.28046 3.13225 0.001765 -0.025447 -0.046709 13.43482 5.28046 5.87454 -0.001765 -0.025447 0.046709 20.29919 5.81738 1.42645 0.069026 -0.024765 -0.043139 18.29254 5.81738 7.58034 -0.069026 -0.024765 0.043139 8.41412 2.14418 7.69457 -0.069026 0.024765 0.043139 10.42077 2.14418 1.54067 0.069026 0.024765 -0.043139 19.54021 2.15445 6.06070 0.136374 0.018085 0.037512 19.05152 2.15445 2.94609 -0.136374 0.018085 -0.037512 9.17310 5.80711 3.06032 -0.136374 -0.018085 -0.037512 9.66179 5.80711 6.17492 0.136374 -0.018085 0.037512 3.58158 2.99620 3.11314 0.013771 -0.031224 0.007306 15.25332 2.99620 6.12210 -0.013771 -0.031224 -0.007306 25.13173 4.96536 6.00787 -0.013771 0.031224 -0.007306 13.45999 4.96536 2.99892 0.013771 0.031224 0.007306 12.18060 0.00000 7.95001 0.026947 -0.000000 -0.045000 6.65430 0.00000 1.28523 -0.026947 -0.000000 0.045000 1.76842 0.00000 1.97693 0.010485 -0.000000 0.079132 17.06647 0.00000 7.25831 -0.010485 -0.000000 -0.079132 0.46096 0.00000 2.82319 -0.005369 -0.000000 0.029096 18.37394 0.00000 6.41205 0.005369 -0.000000 -0.029096 10.82154 0.00000 7.02072 -0.032665 -0.000000 0.000367 8.01336 0.00000 2.21452 0.032665 -0.000000 -0.000367 9.27392 0.00000 7.26531 0.089304 -0.000000 0.091537 9.56098 0.00000 1.96993 -0.089304 -0.000000 -0.091537 4.16621 2.38517 6.73631 -0.033154 -0.016370 -0.017406 14.66869 2.38517 2.49893 0.033154 -0.016370 0.017406 24.54710 5.57639 2.38470 0.033154 0.016370 0.017406 14.04462 5.57639 6.62209 -0.033154 0.016370 -0.017406 3.03769 1.87803 5.72125 -0.024319 0.060791 0.003580 15.79720 1.87803 3.51399 0.024319 0.060791 -0.003580 25.67562 6.08353 3.39977 0.024319 -0.060791 -0.003580 12.91611 6.08353 5.60702 -0.024319 -0.060791 0.003580 21.09375 5.71146 0.85529 -0.005594 -0.010887 0.011498 17.49797 5.71146 8.15150 0.005594 -0.010887 -0.011498 7.61956 2.25010 8.26572 0.005594 0.010887 -0.011498 11.21534 2.25010 0.96952 -0.005594 0.010887 0.011498 20.66500 6.21974 2.25373 -0.119849 0.038990 -0.039968 17.92672 6.21974 6.75306 0.119849 0.038990 0.039968 8.04831 1.74182 6.86728 0.119849 -0.038990 0.039968 10.78659 1.74182 2.36796 -0.119849 -0.038990 -0.039968 20.24802 2.01873 5.39985 -0.015266 -0.004195 0.051672 18.34370 2.01873 3.60694 0.015266 -0.004195 -0.051672 8.46529 5.94283 3.72116 0.015266 0.004195 -0.051672 10.36961 5.94283 5.51407 -0.015266 0.004195 0.051672 19.80118 1.64855 6.86916 0.098258 0.031262 -0.052223 18.79055 1.64855 2.13763 -0.098258 0.031262 0.052223 8.91213 6.31301 2.25186 -0.098258 -0.031262 0.052223 9.92276 6.31301 6.98338 0.098258 -0.031262 -0.052223 3.67797 2.01834 2.99168 -0.017108 0.033953 0.028784 15.15692 2.01834 6.24355 0.017108 0.033953 -0.028784 25.03534 5.94322 6.12933 0.017108 -0.033953 -0.028784 13.55639 5.94322 2.87746 -0.017108 -0.033953 0.028784 22.47409 3.20423 2.45717 0.003464 0.009910 -0.033732 16.11764 3.20423 6.54962 -0.003464 0.009910 0.033732 6.23922 4.75733 6.66384 -0.003464 -0.009910 0.033732 12.59567 4.75733 2.57140 0.003464 -0.009910 -0.033732 13.12861 0.00000 7.65384 -0.058075 -0.000000 -0.024862 5.70629 0.00000 1.58140 0.058075 -0.000000 0.024862 12.18438 0.00000 8.93336 -0.072036 -0.000000 -0.066985 6.65052 0.00000 0.30188 0.072036 -0.000000 0.066985 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9151383965 eV energy without entropy= -688.9151383965 energy(sigma->0) = -688.91513840 d Force = 0.1525371E-01[ 0.108E-01, 0.197E-01] d Energy = 0.1544068E-01-0.187E-03 d Force = 0.2793454E+01[ 0.280E+01, 0.278E+01] d Ewald = 0.2893637E+01-0.100E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015441 1 .order -0.015421 -0.019898 -0.010943 (g-gl).g = 0.561E-01 g.g = 0.708E-01 gl.gl = 0.123E+00 g(Force) = 0.698E-01 g(Stress)= 0.101E-02 ortho = 0.269E-02 gamma = 0.45503 trial = 0.27632 opt step = 0.61401 (harmonic = 0.61401) maximal distance =0.03150865 next E = -688.921806 (d E = -0.02211) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4255843E-03 (-0.3937116E+00) number of electron 560.0000000 magnetization augmentation part 35.1146388 magnetization free energy = -0.676178621256E+03 energy without entropy= -0.676178621256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.7016677E-02 (-0.8539069E-02) number of electron 560.0000000 magnetization augmentation part 35.1145740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9950 0.9950 free energy = -0.676185637933E+03 energy without entropy= -0.676185637933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5771855E-03 (-0.2070816E-03) number of electron 560.0000000 magnetization augmentation part 35.1128715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4892 1.0490 1.9294 free energy = -0.676185060748E+03 energy without entropy= -0.676185060748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.5825909E-04 (-0.1287247E-03) number of electron 560.0000000 magnetization augmentation part 35.1126046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 2.3909 1.0011 1.0011 free energy = -0.676185002489E+03 energy without entropy= -0.676185002489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.1106244E-05 (-0.2514965E-04) number of electron 560.0000000 magnetization augmentation part 35.1127440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 2.5408 1.0983 1.0983 0.7938 free energy = -0.676185003595E+03 energy without entropy= -0.676185003595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1466295E-05 (-0.5168748E-05) number of electron 560.0000000 magnetization augmentation part 35.1127440 magnetization free energy = -0.676185002128E+03 energy without entropy= -0.676185002128E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3524 2 -35.3524 3 -34.9666 4 -34.9666 5 -34.8457 6 -34.8457 7 -34.8457 8 -34.8457 9 -38.8297 10 -38.8999 11 -38.8270 12 -38.8270 13 -38.8627 14 -38.8627 15 -38.8627 16 -38.8627 17 -95.0026 18 -95.0026 19 -95.0026 20 -95.0026 21 -94.7368 22 -94.7368 23 -94.7368 24 -94.7368 25 -93.7286 26 -93.7286 27 -93.2659 28 -93.2659 29 -93.0587 30 -93.0587 31 -93.0587 32 -93.0587 33 -74.3141 34 -74.3141 35 -74.3141 36 -74.3141 37 -74.5176 38 -74.5176 39 -74.5176 40 -74.5176 41 -74.5125 42 -74.5125 43 -74.5125 44 -74.5125 45 -74.6644 46 -74.6644 47 -74.6644 48 -74.6644 49 -74.4716 50 -74.4716 51 -74.4716 52 -74.4716 53 -74.3760 54 -74.3760 55 -74.3760 56 -74.3760 57 -74.6062 58 -74.6062 59 -74.6062 60 -74.6062 61 -74.0757 62 -74.0757 63 -74.0757 64 -74.0757 65 -74.9852 66 -74.9852 67 -74.6007 68 -74.6007 69 -74.8829 70 -74.8829 71 -74.8829 72 -74.8829 73 -74.8137 74 -74.8137 75 -74.8137 76 -74.8137 77 -75.1124 78 -75.1124 79 -75.1124 80 -75.1124 81 -74.9412 82 -74.9412 83 -74.9412 84 -74.9412 85 -74.7524 86 -74.7524 87 -38.3576 88 -38.3576 89 -38.8710 90 -38.8710 91 -37.7812 92 -37.7812 93 -38.6478 94 -38.6478 95 -37.9833 96 -37.9833 97 -37.9833 98 -37.9833 99 -38.3856 100 -38.3856 101 -38.3856 102 -38.3856 103 -38.3099 104 -38.3100 105 -38.3099 106 -38.3100 107 -38.3811 108 -38.3810 109 -38.3811 110 -38.3810 111 -38.8008 112 -38.8009 113 -38.8008 114 -38.8009 115 -38.5650 116 -38.5651 117 -38.5650 118 -38.5651 119 -38.4410 120 -38.4410 121 -38.4410 122 -38.4410 123 -38.2822 124 -38.2822 125 -38.2822 126 -38.2822 127 -38.3066 128 -38.3066 129 -38.3438 130 -38.3438 E-fermi : -0.0615 XC(G=0): -8.6718 alpha+bet : -7.9229 Fermi energy: -0.0614826979 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0742 2.00000 2 -28.0742 2.00000 3 -27.7057 2.00000 4 -27.7057 2.00000 5 -27.5824 2.00000 6 -27.5824 2.00000 7 -27.5738 2.00000 8 -27.5737 2.00000 9 -23.4918 2.00000 10 -23.4818 2.00000 11 -23.4336 2.00000 12 -23.4298 2.00000 13 -23.1398 2.00000 14 -23.1343 2.00000 15 -23.0710 2.00000 16 -23.0661 2.00000 17 -19.9190 2.00000 18 -19.8710 2.00000 19 -19.8421 2.00000 20 -19.7952 2.00000 21 -19.7426 2.00000 22 -19.7171 2.00000 23 -19.7043 2.00000 24 -19.6977 2.00000 25 -19.6451 2.00000 26 -19.6359 2.00000 27 -19.6149 2.00000 28 -19.6061 2.00000 29 -19.5991 2.00000 30 -19.5744 2.00000 31 -19.5040 2.00000 32 -19.4980 2.00000 33 -19.4880 2.00000 34 -19.4874 2.00000 35 -19.4555 2.00000 36 -19.4492 2.00000 37 -19.3016 2.00000 38 -19.2741 2.00000 39 -19.2385 2.00000 40 -19.2310 2.00000 41 -19.2255 2.00000 42 -19.2226 2.00000 43 -19.2138 2.00000 44 -19.2019 2.00000 45 -19.1904 2.00000 46 -19.1504 2.00000 47 -19.1309 2.00000 48 -19.0887 2.00000 49 -19.0689 2.00000 50 -19.0675 2.00000 51 -18.9823 2.00000 52 -18.9559 2.00000 53 -18.9540 2.00000 54 -18.9487 2.00000 55 -18.8989 2.00000 56 -18.8930 2.00000 57 -18.8864 2.00000 58 -18.8853 2.00000 59 -18.8603 2.00000 60 -18.8314 2.00000 61 -18.7916 2.00000 62 -18.7551 2.00000 63 -13.4002 2.00000 64 -13.3985 2.00000 65 -12.8703 2.00000 66 -12.8663 2.00000 67 -12.8100 2.00000 68 -12.8099 2.00000 69 -12.6932 2.00000 70 -12.6884 2.00000 71 -11.5872 2.00000 72 -11.5870 2.00000 73 -11.5772 2.00000 74 -11.5755 2.00000 75 -11.5439 2.00000 76 -11.5439 2.00000 77 -11.2351 2.00000 78 -11.2338 2.00000 79 -11.2193 2.00000 80 -11.2126 2.00000 81 -11.2026 2.00000 82 -11.2023 2.00000 83 -11.1755 2.00000 84 -11.1676 2.00000 85 -11.1313 2.00000 86 -11.1262 2.00000 87 -11.1027 2.00000 88 -11.0978 2.00000 89 -11.0766 2.00000 90 -11.0720 2.00000 91 -11.0719 2.00000 92 -11.0692 2.00000 93 -11.0550 2.00000 94 -11.0541 2.00000 95 -9.4727 2.00000 96 -9.3087 2.00000 97 -9.2894 2.00000 98 -9.1349 2.00000 99 -9.1034 2.00000 100 -8.8887 2.00000 101 -8.8614 2.00000 102 -8.7092 2.00000 103 -7.9856 2.00000 104 -7.8196 2.00000 105 -7.7739 2.00000 106 -7.7032 2.00000 107 -7.6613 2.00000 108 -7.6542 2.00000 109 -7.5912 2.00000 110 -7.5602 2.00000 111 -7.4931 2.00000 112 -7.4523 2.00000 113 -7.4320 2.00000 114 -7.4175 2.00000 115 -7.4111 2.00000 116 -7.3703 2.00000 117 -7.3479 2.00000 118 -7.3222 2.00000 119 -7.3132 2.00000 120 -7.2631 2.00000 121 -7.2591 2.00000 122 -7.2591 2.00000 123 -7.1924 2.00000 124 -7.0994 2.00000 125 -7.0409 2.00000 126 -7.0224 2.00000 127 -6.9785 2.00000 128 -6.8781 2.00000 129 -6.8074 2.00000 130 -6.7768 2.00000 131 -6.6651 2.00000 132 -6.6599 2.00000 133 -6.6516 2.00000 134 -6.6021 2.00000 135 -6.5870 2.00000 136 -6.5023 2.00000 137 -6.4119 2.00000 138 -6.4065 2.00000 139 -6.3614 2.00000 140 -6.2608 2.00000 141 -6.2503 2.00000 142 -6.2247 2.00000 143 -6.1020 2.00000 144 -6.0880 2.00000 145 -5.9686 2.00000 146 -5.9636 2.00000 147 -5.7629 2.00000 148 -5.7189 2.00000 149 -5.3064 2.00000 150 -5.2717 2.00000 151 -5.0517 2.00000 152 -4.9940 2.00000 153 -4.8997 2.00000 154 -4.8970 2.00000 155 -4.8708 2.00000 156 -4.7921 2.00000 157 -4.7851 2.00000 158 -4.6627 2.00000 159 -4.5356 2.00000 160 -4.5041 2.00000 161 -4.4862 2.00000 162 -4.4478 2.00000 163 -4.3600 2.00000 164 -4.3550 2.00000 165 -4.3343 2.00000 166 -4.3003 2.00000 167 -4.1729 2.00000 168 -4.1728 2.00000 169 -3.7818 2.00000 170 -3.7553 2.00000 171 -3.7305 2.00000 172 -3.6635 2.00000 173 -3.6489 2.00000 174 -3.6068 2.00000 175 -3.5489 2.00000 176 -3.5149 2.00000 177 -3.4970 2.00000 178 -3.4772 2.00000 179 -3.4357 2.00000 180 -3.3704 2.00000 181 -3.3095 2.00000 182 -3.2988 2.00000 183 -3.2918 2.00000 184 -3.2836 2.00000 185 -3.2111 2.00000 186 -3.2106 2.00000 187 -3.1981 2.00000 188 -3.1631 2.00000 189 -3.1543 2.00000 190 -3.1239 2.00000 191 -3.0644 2.00000 192 -2.9862 2.00000 193 -2.9791 2.00000 194 -2.9476 2.00000 195 -2.9274 2.00000 196 -2.8660 2.00000 197 -2.8548 2.00000 198 -2.8371 2.00000 199 -2.8258 2.00000 200 -2.7936 2.00000 201 -2.7776 2.00000 202 -2.7157 2.00000 203 -2.6293 2.00000 204 -2.6164 2.00000 205 -2.5932 2.00000 206 -2.5737 2.00000 207 -2.5538 2.00000 208 -2.5344 2.00000 209 -2.3980 2.00000 210 -2.3809 2.00000 211 -2.2832 2.00000 212 -2.2424 2.00000 213 -2.2409 2.00000 214 -2.2332 2.00000 215 -2.1665 2.00000 216 -2.1648 2.00000 217 -2.1527 2.00000 218 -2.1218 2.00000 219 -2.0612 2.00000 220 -2.0055 2.00000 221 -1.9842 2.00000 222 -1.8823 2.00000 223 -1.8683 2.00000 224 -1.8406 2.00000 225 -1.7397 2.00000 226 -1.7390 2.00000 227 -1.7114 2.00000 228 -1.6682 2.00000 229 -1.5634 2.00000 230 -1.5501 2.00000 231 -1.5211 2.00000 232 -1.5172 2.00000 233 -1.4740 2.00000 234 -1.4709 2.00000 235 -1.3763 2.00000 236 -1.3398 2.00000 237 -1.2986 2.00000 238 -1.2759 2.00000 239 -1.2200 2.00000 240 -1.2045 2.00000 241 -1.1970 2.00000 242 -1.1852 2.00000 243 -1.1757 2.00000 244 -1.1566 2.00000 245 -1.1565 2.00000 246 -1.1115 2.00000 247 -1.1039 2.00000 248 -1.0822 2.00000 249 -1.0532 2.00000 250 -1.0510 2.00000 251 -1.0410 2.00000 252 -1.0134 2.00000 253 -0.9741 2.00000 254 -0.9667 2.00000 255 -0.9547 2.00000 256 -0.9455 2.00000 257 -0.9340 2.00000 258 -0.9089 2.00000 259 -0.9079 2.00000 260 -0.8842 2.00000 261 -0.8707 2.00000 262 -0.8644 2.00000 263 -0.8241 2.00000 264 -0.8206 2.00000 265 -0.8142 2.00000 266 -0.7929 2.00000 267 -0.7510 2.00000 268 -0.7370 2.00000 269 -0.7358 2.00000 270 -0.7291 2.00000 271 -0.6740 2.00000 272 -0.6612 2.00000 273 -0.6371 2.00000 274 -0.6331 2.00000 275 -0.5862 2.00000 276 -0.5790 2.00000 277 -0.5569 2.00000 278 -0.5276 2.00000 279 -0.3370 2.00000 280 -0.3278 2.00000 281 4.6946 0.00000 282 5.8561 0.00000 283 6.0588 0.00000 284 6.3589 0.00000 285 6.4695 0.00000 286 6.6098 0.00000 287 6.7059 0.00000 288 6.7088 0.00000 289 6.8678 0.00000 290 6.9620 0.00000 291 7.0675 0.00000 292 7.1270 0.00000 293 7.1279 0.00000 294 7.2294 0.00000 295 7.2856 0.00000 296 7.2954 0.00000 297 7.3533 0.00000 298 7.4653 0.00000 299 7.5108 0.00000 300 7.6296 0.00000 301 7.6829 0.00000 302 7.6988 0.00000 303 7.7460 0.00000 304 7.7574 0.00000 305 7.8031 0.00000 306 7.8537 0.00000 307 7.8788 0.00000 308 7.9010 0.00000 309 7.9371 0.00000 310 7.9877 0.00000 311 8.0223 0.00000 312 8.0432 0.00000 313 8.0803 0.00000 314 8.1221 0.00000 315 8.1579 0.00000 316 8.1612 0.00000 317 8.1630 0.00000 318 8.2038 0.00000 319 8.2197 0.00000 320 8.2372 0.00000 321 8.2642 0.00000 322 8.3252 0.00000 323 8.3333 0.00000 324 8.4025 0.00000 325 8.4587 0.00000 326 8.4672 0.00000 327 8.5120 0.00000 328 8.5428 0.00000 329 8.5803 0.00000 330 8.6254 0.00000 331 8.6258 0.00000 332 8.6742 0.00000 333 8.6809 0.00000 334 8.7045 0.00000 335 8.7545 0.00000 336 8.7562 0.00000 337 8.8063 0.00000 338 8.8203 0.00000 339 8.8576 0.00000 340 8.8713 0.00000 341 8.8933 0.00000 342 8.9218 0.00000 343 8.9677 0.00000 344 8.9976 0.00000 345 9.0415 0.00000 346 9.0422 0.00000 347 9.0843 0.00000 348 9.1063 0.00000 349 9.1328 0.00000 350 9.1756 0.00000 351 9.2081 0.00000 352 9.2825 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0742 2.00000 2 -28.0742 2.00000 3 -27.7057 2.00000 4 -27.7057 2.00000 5 -27.5824 2.00000 6 -27.5824 2.00000 7 -27.5738 2.00000 8 -27.5738 2.00000 9 -23.4909 2.00000 10 -23.4826 2.00000 11 -23.4345 2.00000 12 -23.4290 2.00000 13 -23.1404 2.00000 14 -23.1337 2.00000 15 -23.0703 2.00000 16 -23.0668 2.00000 17 -19.9189 2.00000 18 -19.8704 2.00000 19 -19.8424 2.00000 20 -19.7976 2.00000 21 -19.7341 2.00000 22 -19.7236 2.00000 23 -19.7020 2.00000 24 -19.6965 2.00000 25 -19.6485 2.00000 26 -19.6409 2.00000 27 -19.6141 2.00000 28 -19.6092 2.00000 29 -19.5965 2.00000 30 -19.5701 2.00000 31 -19.5041 2.00000 32 -19.4968 2.00000 33 -19.4884 2.00000 34 -19.4878 2.00000 35 -19.4523 2.00000 36 -19.4521 2.00000 37 -19.2997 2.00000 38 -19.2745 2.00000 39 -19.2381 2.00000 40 -19.2326 2.00000 41 -19.2269 2.00000 42 -19.2252 2.00000 43 -19.2135 2.00000 44 -19.2035 2.00000 45 -19.1937 2.00000 46 -19.1463 2.00000 47 -19.1219 2.00000 48 -19.0851 2.00000 49 -19.0778 2.00000 50 -19.0676 2.00000 51 -18.9817 2.00000 52 -18.9570 2.00000 53 -18.9541 2.00000 54 -18.9487 2.00000 55 -18.8999 2.00000 56 -18.8921 2.00000 57 -18.8858 2.00000 58 -18.8848 2.00000 59 -18.8613 2.00000 60 -18.8308 2.00000 61 -18.7911 2.00000 62 -18.7556 2.00000 63 -13.3994 2.00000 64 -13.3993 2.00000 65 -12.8688 2.00000 66 -12.8678 2.00000 67 -12.8103 2.00000 68 -12.8098 2.00000 69 -12.6908 2.00000 70 -12.6904 2.00000 71 -11.5873 2.00000 72 -11.5871 2.00000 73 -11.5767 2.00000 74 -11.5760 2.00000 75 -11.5439 2.00000 76 -11.5438 2.00000 77 -11.2345 2.00000 78 -11.2344 2.00000 79 -11.2175 2.00000 80 -11.2169 2.00000 81 -11.2017 2.00000 82 -11.2012 2.00000 83 -11.1716 2.00000 84 -11.1716 2.00000 85 -11.1288 2.00000 86 -11.1287 2.00000 87 -11.1002 2.00000 88 -11.1001 2.00000 89 -11.0753 2.00000 90 -11.0750 2.00000 91 -11.0700 2.00000 92 -11.0698 2.00000 93 -11.0546 2.00000 94 -11.0546 2.00000 95 -9.4586 2.00000 96 -9.3503 2.00000 97 -9.2673 2.00000 98 -9.1497 2.00000 99 -9.0488 2.00000 100 -8.9553 2.00000 101 -8.8197 2.00000 102 -8.7209 2.00000 103 -7.9751 2.00000 104 -7.8208 2.00000 105 -7.8151 2.00000 106 -7.6702 2.00000 107 -7.6650 2.00000 108 -7.6428 2.00000 109 -7.5812 2.00000 110 -7.5764 2.00000 111 -7.4646 2.00000 112 -7.4540 2.00000 113 -7.4318 2.00000 114 -7.4192 2.00000 115 -7.3933 2.00000 116 -7.3921 2.00000 117 -7.3538 2.00000 118 -7.3291 2.00000 119 -7.3018 2.00000 120 -7.2981 2.00000 121 -7.2406 2.00000 122 -7.2315 2.00000 123 -7.1817 2.00000 124 -7.1151 2.00000 125 -7.0475 2.00000 126 -7.0322 2.00000 127 -6.9867 2.00000 128 -6.9524 2.00000 129 -6.7563 2.00000 130 -6.7446 2.00000 131 -6.6986 2.00000 132 -6.6655 2.00000 133 -6.6169 2.00000 134 -6.6156 2.00000 135 -6.5563 2.00000 136 -6.4994 2.00000 137 -6.4407 2.00000 138 -6.4183 2.00000 139 -6.3453 2.00000 140 -6.2685 2.00000 141 -6.2483 2.00000 142 -6.2265 2.00000 143 -6.0952 2.00000 144 -6.0921 2.00000 145 -5.9727 2.00000 146 -5.9575 2.00000 147 -5.7508 2.00000 148 -5.7305 2.00000 149 -5.2928 2.00000 150 -5.2819 2.00000 151 -5.0712 2.00000 152 -4.9893 2.00000 153 -4.9076 2.00000 154 -4.8818 2.00000 155 -4.8371 2.00000 156 -4.8193 2.00000 157 -4.7365 2.00000 158 -4.7132 2.00000 159 -4.5347 2.00000 160 -4.5241 2.00000 161 -4.4442 2.00000 162 -4.4317 2.00000 163 -4.3759 2.00000 164 -4.3609 2.00000 165 -4.3258 2.00000 166 -4.3251 2.00000 167 -4.1818 2.00000 168 -4.1701 2.00000 169 -3.7911 2.00000 170 -3.7716 2.00000 171 -3.7071 2.00000 172 -3.6667 2.00000 173 -3.6422 2.00000 174 -3.5853 2.00000 175 -3.5781 2.00000 176 -3.5426 2.00000 177 -3.4838 2.00000 178 -3.4785 2.00000 179 -3.4128 2.00000 180 -3.4065 2.00000 181 -3.3091 2.00000 182 -3.2899 2.00000 183 -3.2787 2.00000 184 -3.2669 2.00000 185 -3.2187 2.00000 186 -3.1909 2.00000 187 -3.1905 2.00000 188 -3.1828 2.00000 189 -3.1564 2.00000 190 -3.1209 2.00000 191 -3.0688 2.00000 192 -2.9800 2.00000 193 -2.9784 2.00000 194 -2.9326 2.00000 195 -2.9267 2.00000 196 -2.8940 2.00000 197 -2.8883 2.00000 198 -2.8427 2.00000 199 -2.8072 2.00000 200 -2.7789 2.00000 201 -2.7444 2.00000 202 -2.7275 2.00000 203 -2.6175 2.00000 204 -2.6083 2.00000 205 -2.5935 2.00000 206 -2.5813 2.00000 207 -2.5512 2.00000 208 -2.5362 2.00000 209 -2.4070 2.00000 210 -2.3749 2.00000 211 -2.2729 2.00000 212 -2.2685 2.00000 213 -2.2158 2.00000 214 -2.2080 2.00000 215 -2.1853 2.00000 216 -2.1684 2.00000 217 -2.1605 2.00000 218 -2.1169 2.00000 219 -2.0934 2.00000 220 -2.0291 2.00000 221 -1.9266 2.00000 222 -1.8816 2.00000 223 -1.8709 2.00000 224 -1.8532 2.00000 225 -1.7456 2.00000 226 -1.7437 2.00000 227 -1.7011 2.00000 228 -1.6882 2.00000 229 -1.5585 2.00000 230 -1.5558 2.00000 231 -1.5138 2.00000 232 -1.5008 2.00000 233 -1.4933 2.00000 234 -1.4347 2.00000 235 -1.3685 2.00000 236 -1.3641 2.00000 237 -1.3020 2.00000 238 -1.2551 2.00000 239 -1.2141 2.00000 240 -1.2082 2.00000 241 -1.2076 2.00000 242 -1.1873 2.00000 243 -1.1648 2.00000 244 -1.1595 2.00000 245 -1.1479 2.00000 246 -1.1269 2.00000 247 -1.1089 2.00000 248 -1.1065 2.00000 249 -1.0476 2.00000 250 -1.0385 2.00000 251 -1.0230 2.00000 252 -1.0143 2.00000 253 -0.9943 2.00000 254 -0.9885 2.00000 255 -0.9581 2.00000 256 -0.9479 2.00000 257 -0.9316 2.00000 258 -0.9180 2.00000 259 -0.9151 2.00000 260 -0.8703 2.00000 261 -0.8589 2.00000 262 -0.8491 2.00000 263 -0.8180 2.00000 264 -0.8118 2.00000 265 -0.7954 2.00000 266 -0.7886 2.00000 267 -0.7756 2.00000 268 -0.7500 2.00000 269 -0.7386 2.00000 270 -0.7247 2.00000 271 -0.6950 2.00000 272 -0.6613 2.00000 273 -0.6531 2.00000 274 -0.6319 2.00000 275 -0.5899 2.00000 276 -0.5518 2.00000 277 -0.5508 2.00000 278 -0.5217 2.00000 279 -0.3444 2.00000 280 -0.3375 2.00000 281 5.0730 0.00000 282 5.2011 0.00000 283 6.1573 0.00000 284 6.2416 0.00000 285 6.5433 0.00000 286 6.6713 0.00000 287 6.6848 0.00000 288 6.7193 0.00000 289 6.9269 0.00000 290 6.9743 0.00000 291 7.1649 0.00000 292 7.1838 0.00000 293 7.2698 0.00000 294 7.2745 0.00000 295 7.3193 0.00000 296 7.3230 0.00000 297 7.4015 0.00000 298 7.5149 0.00000 299 7.5420 0.00000 300 7.5748 0.00000 301 7.6588 0.00000 302 7.6789 0.00000 303 7.7020 0.00000 304 7.7445 0.00000 305 7.7645 0.00000 306 7.8304 0.00000 307 7.8883 0.00000 308 7.9006 0.00000 309 7.9012 0.00000 310 7.9442 0.00000 311 7.9455 0.00000 312 8.0118 0.00000 313 8.0532 0.00000 314 8.1016 0.00000 315 8.1048 0.00000 316 8.1375 0.00000 317 8.1568 0.00000 318 8.1829 0.00000 319 8.2551 0.00000 320 8.2598 0.00000 321 8.3123 0.00000 322 8.3388 0.00000 323 8.3774 0.00000 324 8.4115 0.00000 325 8.4340 0.00000 326 8.4890 0.00000 327 8.4966 0.00000 328 8.5135 0.00000 329 8.5350 0.00000 330 8.5741 0.00000 331 8.6016 0.00000 332 8.6478 0.00000 333 8.6597 0.00000 334 8.6703 0.00000 335 8.7233 0.00000 336 8.7559 0.00000 337 8.7701 0.00000 338 8.8182 0.00000 339 8.8755 0.00000 340 8.8866 0.00000 341 8.9390 0.00000 342 8.9541 0.00000 343 8.9637 0.00000 344 9.0120 0.00000 345 9.0138 0.00000 346 9.0522 0.00000 347 9.1055 0.00000 348 9.1617 0.00000 349 9.1858 0.00000 350 9.2069 0.00000 351 9.2217 0.00000 352 9.2318 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0742 2.00000 2 -28.0742 2.00000 3 -27.7057 2.00000 4 -27.7057 2.00000 5 -27.5824 2.00000 6 -27.5824 2.00000 7 -27.5738 2.00000 8 -27.5737 2.00000 9 -23.4901 2.00000 10 -23.4835 2.00000 11 -23.4355 2.00000 12 -23.4281 2.00000 13 -23.1410 2.00000 14 -23.1331 2.00000 15 -23.0697 2.00000 16 -23.0675 2.00000 17 -19.9193 2.00000 18 -19.8711 2.00000 19 -19.8421 2.00000 20 -19.7945 2.00000 21 -19.7250 2.00000 22 -19.7234 2.00000 23 -19.7132 2.00000 24 -19.7012 2.00000 25 -19.6471 2.00000 26 -19.6449 2.00000 27 -19.6063 2.00000 28 -19.6036 2.00000 29 -19.6017 2.00000 30 -19.5736 2.00000 31 -19.5034 2.00000 32 -19.4962 2.00000 33 -19.4893 2.00000 34 -19.4870 2.00000 35 -19.4532 2.00000 36 -19.4513 2.00000 37 -19.2955 2.00000 38 -19.2757 2.00000 39 -19.2410 2.00000 40 -19.2349 2.00000 41 -19.2286 2.00000 42 -19.2217 2.00000 43 -19.2178 2.00000 44 -19.2052 2.00000 45 -19.1950 2.00000 46 -19.1390 2.00000 47 -19.1151 2.00000 48 -19.0835 2.00000 49 -19.0824 2.00000 50 -19.0716 2.00000 51 -18.9825 2.00000 52 -18.9566 2.00000 53 -18.9532 2.00000 54 -18.9496 2.00000 55 -18.9010 2.00000 56 -18.8908 2.00000 57 -18.8854 2.00000 58 -18.8847 2.00000 59 -18.8623 2.00000 60 -18.8303 2.00000 61 -18.7907 2.00000 62 -18.7561 2.00000 63 -13.4000 2.00000 64 -13.3986 2.00000 65 -12.8710 2.00000 66 -12.8656 2.00000 67 -12.8100 2.00000 68 -12.8098 2.00000 69 -12.6934 2.00000 70 -12.6879 2.00000 71 -11.5877 2.00000 72 -11.5868 2.00000 73 -11.5765 2.00000 74 -11.5761 2.00000 75 -11.5440 2.00000 76 -11.5437 2.00000 77 -11.2350 2.00000 78 -11.2339 2.00000 79 -11.2187 2.00000 80 -11.2137 2.00000 81 -11.2032 2.00000 82 -11.2020 2.00000 83 -11.1761 2.00000 84 -11.1668 2.00000 85 -11.1307 2.00000 86 -11.1276 2.00000 87 -11.1030 2.00000 88 -11.0974 2.00000 89 -11.0770 2.00000 90 -11.0716 2.00000 91 -11.0715 2.00000 92 -11.0698 2.00000 93 -11.0547 2.00000 94 -11.0545 2.00000 95 -9.4787 2.00000 96 -9.2957 2.00000 97 -9.2725 2.00000 98 -9.1279 2.00000 99 -9.1073 2.00000 100 -8.9262 2.00000 101 -8.8980 2.00000 102 -8.6577 2.00000 103 -7.9787 2.00000 104 -7.8275 2.00000 105 -7.7921 2.00000 106 -7.7183 2.00000 107 -7.6487 2.00000 108 -7.6438 2.00000 109 -7.6154 2.00000 110 -7.5227 2.00000 111 -7.4751 2.00000 112 -7.4431 2.00000 113 -7.4360 2.00000 114 -7.4077 2.00000 115 -7.4061 2.00000 116 -7.3804 2.00000 117 -7.3470 2.00000 118 -7.3216 2.00000 119 -7.3174 2.00000 120 -7.2834 2.00000 121 -7.2393 2.00000 122 -7.2332 2.00000 123 -7.2180 2.00000 124 -7.1267 2.00000 125 -7.0347 2.00000 126 -7.0257 2.00000 127 -6.9903 2.00000 128 -6.9043 2.00000 129 -6.8134 2.00000 130 -6.7886 2.00000 131 -6.6635 2.00000 132 -6.6553 2.00000 133 -6.6033 2.00000 134 -6.5994 2.00000 135 -6.5644 2.00000 136 -6.5057 2.00000 137 -6.4417 2.00000 138 -6.4215 2.00000 139 -6.3552 2.00000 140 -6.2661 2.00000 141 -6.2428 2.00000 142 -6.2204 2.00000 143 -6.1041 2.00000 144 -6.0866 2.00000 145 -5.9841 2.00000 146 -5.9426 2.00000 147 -5.7433 2.00000 148 -5.7396 2.00000 149 -5.3233 2.00000 150 -5.2348 2.00000 151 -5.0888 2.00000 152 -4.9847 2.00000 153 -4.9161 2.00000 154 -4.8850 2.00000 155 -4.8621 2.00000 156 -4.7818 2.00000 157 -4.7490 2.00000 158 -4.6806 2.00000 159 -4.5631 2.00000 160 -4.5256 2.00000 161 -4.4832 2.00000 162 -4.3720 2.00000 163 -4.3573 2.00000 164 -4.3558 2.00000 165 -4.3508 2.00000 166 -4.3426 2.00000 167 -4.1876 2.00000 168 -4.1673 2.00000 169 -3.8082 2.00000 170 -3.7453 2.00000 171 -3.7307 2.00000 172 -3.6731 2.00000 173 -3.6360 2.00000 174 -3.6064 2.00000 175 -3.5305 2.00000 176 -3.5259 2.00000 177 -3.5102 2.00000 178 -3.4580 2.00000 179 -3.4263 2.00000 180 -3.4085 2.00000 181 -3.3397 2.00000 182 -3.2950 2.00000 183 -3.2639 2.00000 184 -3.2597 2.00000 185 -3.2414 2.00000 186 -3.1839 2.00000 187 -3.1828 2.00000 188 -3.1820 2.00000 189 -3.1462 2.00000 190 -3.1162 2.00000 191 -3.0679 2.00000 192 -2.9988 2.00000 193 -2.9804 2.00000 194 -2.9547 2.00000 195 -2.8896 2.00000 196 -2.8854 2.00000 197 -2.8655 2.00000 198 -2.8433 2.00000 199 -2.7985 2.00000 200 -2.7720 2.00000 201 -2.7633 2.00000 202 -2.7209 2.00000 203 -2.6122 2.00000 204 -2.6058 2.00000 205 -2.5950 2.00000 206 -2.5863 2.00000 207 -2.5799 2.00000 208 -2.5193 2.00000 209 -2.4191 2.00000 210 -2.3704 2.00000 211 -2.2994 2.00000 212 -2.2409 2.00000 213 -2.2228 2.00000 214 -2.2038 2.00000 215 -2.1855 2.00000 216 -2.1734 2.00000 217 -2.1599 2.00000 218 -2.1125 2.00000 219 -2.0451 2.00000 220 -2.0014 2.00000 221 -1.9917 2.00000 222 -1.8898 2.00000 223 -1.8740 2.00000 224 -1.8418 2.00000 225 -1.7575 2.00000 226 -1.7357 2.00000 227 -1.7313 2.00000 228 -1.6757 2.00000 229 -1.5634 2.00000 230 -1.5430 2.00000 231 -1.5080 2.00000 232 -1.5025 2.00000 233 -1.4904 2.00000 234 -1.4333 2.00000 235 -1.3648 2.00000 236 -1.3639 2.00000 237 -1.3089 2.00000 238 -1.2456 2.00000 239 -1.2368 2.00000 240 -1.2293 2.00000 241 -1.2265 2.00000 242 -1.1758 2.00000 243 -1.1636 2.00000 244 -1.1514 2.00000 245 -1.1451 2.00000 246 -1.1211 2.00000 247 -1.0853 2.00000 248 -1.0745 2.00000 249 -1.0577 2.00000 250 -1.0575 2.00000 251 -1.0349 2.00000 252 -1.0181 2.00000 253 -1.0039 2.00000 254 -0.9559 2.00000 255 -0.9479 2.00000 256 -0.9408 2.00000 257 -0.9401 2.00000 258 -0.9270 2.00000 259 -0.9089 2.00000 260 -0.8931 2.00000 261 -0.8655 2.00000 262 -0.8522 2.00000 263 -0.8515 2.00000 264 -0.8164 2.00000 265 -0.8047 2.00000 266 -0.7679 2.00000 267 -0.7620 2.00000 268 -0.7439 2.00000 269 -0.7377 2.00000 270 -0.7007 2.00000 271 -0.7003 2.00000 272 -0.6577 2.00000 273 -0.6535 2.00000 274 -0.6471 2.00000 275 -0.5938 2.00000 276 -0.5627 2.00000 277 -0.5476 2.00000 278 -0.5143 2.00000 279 -0.3406 2.00000 280 -0.3352 2.00000 281 5.2812 0.00000 282 5.4289 0.00000 283 5.4651 0.00000 284 6.0259 0.00000 285 6.6256 0.00000 286 6.6582 0.00000 287 6.8604 0.00000 288 6.9558 0.00000 289 7.0199 0.00000 290 7.0856 0.00000 291 7.0859 0.00000 292 7.1831 0.00000 293 7.3111 0.00000 294 7.3112 0.00000 295 7.3592 0.00000 296 7.3810 0.00000 297 7.3931 0.00000 298 7.4568 0.00000 299 7.4670 0.00000 300 7.5474 0.00000 301 7.5622 0.00000 302 7.7521 0.00000 303 7.7679 0.00000 304 7.8118 0.00000 305 7.8263 0.00000 306 7.8329 0.00000 307 7.8614 0.00000 308 7.8625 0.00000 309 7.9109 0.00000 310 7.9753 0.00000 311 7.9781 0.00000 312 7.9846 0.00000 313 8.0471 0.00000 314 8.0723 0.00000 315 8.0769 0.00000 316 8.1280 0.00000 317 8.1307 0.00000 318 8.1368 0.00000 319 8.1603 0.00000 320 8.2004 0.00000 321 8.2584 0.00000 322 8.3269 0.00000 323 8.3975 0.00000 324 8.4047 0.00000 325 8.4432 0.00000 326 8.4841 0.00000 327 8.5074 0.00000 328 8.5081 0.00000 329 8.5335 0.00000 330 8.6076 0.00000 331 8.6432 0.00000 332 8.6535 0.00000 333 8.6780 0.00000 334 8.6960 0.00000 335 8.7353 0.00000 336 8.7685 0.00000 337 8.7793 0.00000 338 8.7956 0.00000 339 8.8388 0.00000 340 8.8746 0.00000 341 8.8850 0.00000 342 8.8993 0.00000 343 8.9278 0.00000 344 9.0214 0.00000 345 9.0287 0.00000 346 9.0454 0.00000 347 9.1117 0.00000 348 9.1435 0.00000 349 9.1621 0.00000 350 9.1708 0.00000 351 9.1934 0.00000 352 9.2372 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0742 2.00000 2 -28.0742 2.00000 3 -27.7057 2.00000 4 -27.7057 2.00000 5 -27.5824 2.00000 6 -27.5824 2.00000 7 -27.5738 2.00000 8 -27.5737 2.00000 9 -23.4915 2.00000 10 -23.4815 2.00000 11 -23.4334 2.00000 12 -23.4297 2.00000 13 -23.1401 2.00000 14 -23.1346 2.00000 15 -23.0710 2.00000 16 -23.0663 2.00000 17 -19.9268 2.00000 18 -19.8644 2.00000 19 -19.8625 2.00000 20 -19.7703 2.00000 21 -19.7334 2.00000 22 -19.7230 2.00000 23 -19.7192 2.00000 24 -19.6866 2.00000 25 -19.6447 2.00000 26 -19.6403 2.00000 27 -19.6360 2.00000 28 -19.5901 2.00000 29 -19.5818 2.00000 30 -19.5785 2.00000 31 -19.5013 2.00000 32 -19.4973 2.00000 33 -19.4902 2.00000 34 -19.4870 2.00000 35 -19.4552 2.00000 36 -19.4508 2.00000 37 -19.2992 2.00000 38 -19.2725 2.00000 39 -19.2382 2.00000 40 -19.2316 2.00000 41 -19.2269 2.00000 42 -19.2229 2.00000 43 -19.2147 2.00000 44 -19.2026 2.00000 45 -19.1833 2.00000 46 -19.1501 2.00000 47 -19.1272 2.00000 48 -19.0954 2.00000 49 -19.0724 2.00000 50 -19.0672 2.00000 51 -18.9806 2.00000 52 -18.9570 2.00000 53 -18.9569 2.00000 54 -18.9512 2.00000 55 -18.8989 2.00000 56 -18.8927 2.00000 57 -18.8880 2.00000 58 -18.8867 2.00000 59 -18.8596 2.00000 60 -18.8297 2.00000 61 -18.7924 2.00000 62 -18.7560 2.00000 63 -13.4024 2.00000 64 -13.4020 2.00000 65 -12.8681 2.00000 66 -12.8633 2.00000 67 -12.8072 2.00000 68 -12.8058 2.00000 69 -12.6939 2.00000 70 -12.6870 2.00000 71 -11.5880 2.00000 72 -11.5873 2.00000 73 -11.5776 2.00000 74 -11.5757 2.00000 75 -11.5470 2.00000 76 -11.5464 2.00000 77 -11.2357 2.00000 78 -11.2346 2.00000 79 -11.2195 2.00000 80 -11.2125 2.00000 81 -11.2025 2.00000 82 -11.2020 2.00000 83 -11.1773 2.00000 84 -11.1685 2.00000 85 -11.1312 2.00000 86 -11.1262 2.00000 87 -11.1027 2.00000 88 -11.0975 2.00000 89 -11.0755 2.00000 90 -11.0722 2.00000 91 -11.0713 2.00000 92 -11.0704 2.00000 93 -11.0548 2.00000 94 -11.0534 2.00000 95 -9.4108 2.00000 96 -9.2338 2.00000 97 -9.2242 2.00000 98 -9.1861 2.00000 99 -9.0392 2.00000 100 -8.9832 2.00000 101 -8.9458 2.00000 102 -8.7881 2.00000 103 -7.9686 2.00000 104 -7.8878 2.00000 105 -7.8654 2.00000 106 -7.6962 2.00000 107 -7.6915 2.00000 108 -7.6374 2.00000 109 -7.5222 2.00000 110 -7.5163 2.00000 111 -7.5009 2.00000 112 -7.4597 2.00000 113 -7.4428 2.00000 114 -7.4353 2.00000 115 -7.4256 2.00000 116 -7.3780 2.00000 117 -7.3536 2.00000 118 -7.3457 2.00000 119 -7.2901 2.00000 120 -7.2546 2.00000 121 -7.2234 2.00000 122 -7.1871 2.00000 123 -7.1870 2.00000 124 -7.1218 2.00000 125 -7.0897 2.00000 126 -6.9786 2.00000 127 -6.9261 2.00000 128 -6.9140 2.00000 129 -6.7829 2.00000 130 -6.7306 2.00000 131 -6.7030 2.00000 132 -6.6627 2.00000 133 -6.6105 2.00000 134 -6.5969 2.00000 135 -6.5727 2.00000 136 -6.5011 2.00000 137 -6.3911 2.00000 138 -6.3550 2.00000 139 -6.3501 2.00000 140 -6.3110 2.00000 141 -6.2938 2.00000 142 -6.1783 2.00000 143 -6.1561 2.00000 144 -6.1276 2.00000 145 -5.9711 2.00000 146 -5.9519 2.00000 147 -5.7542 2.00000 148 -5.7139 2.00000 149 -5.3098 2.00000 150 -5.2446 2.00000 151 -5.0172 2.00000 152 -5.0007 2.00000 153 -4.9292 2.00000 154 -4.8924 2.00000 155 -4.8469 2.00000 156 -4.8019 2.00000 157 -4.7737 2.00000 158 -4.6602 2.00000 159 -4.5101 2.00000 160 -4.4924 2.00000 161 -4.4785 2.00000 162 -4.4400 2.00000 163 -4.4243 2.00000 164 -4.3883 2.00000 165 -4.3449 2.00000 166 -4.3330 2.00000 167 -4.2388 2.00000 168 -4.2184 2.00000 169 -3.7949 2.00000 170 -3.7649 2.00000 171 -3.7496 2.00000 172 -3.6343 2.00000 173 -3.6310 2.00000 174 -3.5748 2.00000 175 -3.4965 2.00000 176 -3.4441 2.00000 177 -3.4172 2.00000 178 -3.3770 2.00000 179 -3.3653 2.00000 180 -3.3571 2.00000 181 -3.3415 2.00000 182 -3.2683 2.00000 183 -3.2515 2.00000 184 -3.2336 2.00000 185 -3.2059 2.00000 186 -3.1879 2.00000 187 -3.1821 2.00000 188 -3.1571 2.00000 189 -3.1509 2.00000 190 -3.1235 2.00000 191 -3.0967 2.00000 192 -3.0879 2.00000 193 -3.0042 2.00000 194 -2.9765 2.00000 195 -2.9667 2.00000 196 -2.8975 2.00000 197 -2.8908 2.00000 198 -2.8784 2.00000 199 -2.8630 2.00000 200 -2.7955 2.00000 201 -2.7783 2.00000 202 -2.6953 2.00000 203 -2.6554 2.00000 204 -2.6434 2.00000 205 -2.6398 2.00000 206 -2.6347 2.00000 207 -2.5757 2.00000 208 -2.5646 2.00000 209 -2.3869 2.00000 210 -2.3700 2.00000 211 -2.3019 2.00000 212 -2.2391 2.00000 213 -2.2274 2.00000 214 -2.2159 2.00000 215 -2.1847 2.00000 216 -2.1800 2.00000 217 -2.1352 2.00000 218 -2.0395 2.00000 219 -1.9886 2.00000 220 -1.9719 2.00000 221 -1.9313 2.00000 222 -1.8774 2.00000 223 -1.8693 2.00000 224 -1.8615 2.00000 225 -1.7305 2.00000 226 -1.7198 2.00000 227 -1.7173 2.00000 228 -1.7110 2.00000 229 -1.5400 2.00000 230 -1.5248 2.00000 231 -1.5140 2.00000 232 -1.5039 2.00000 233 -1.5009 2.00000 234 -1.4496 2.00000 235 -1.3976 2.00000 236 -1.3863 2.00000 237 -1.3023 2.00000 238 -1.2751 2.00000 239 -1.2295 2.00000 240 -1.2006 2.00000 241 -1.2000 2.00000 242 -1.1673 2.00000 243 -1.1590 2.00000 244 -1.1549 2.00000 245 -1.1438 2.00000 246 -1.1260 2.00000 247 -1.0942 2.00000 248 -1.0730 2.00000 249 -1.0574 2.00000 250 -1.0282 2.00000 251 -1.0206 2.00000 252 -0.9864 2.00000 253 -0.9858 2.00000 254 -0.9765 2.00000 255 -0.9717 2.00000 256 -0.9486 2.00000 257 -0.9378 2.00000 258 -0.9292 2.00000 259 -0.9162 2.00000 260 -0.9111 2.00000 261 -0.8895 2.00000 262 -0.8727 2.00000 263 -0.8523 2.00000 264 -0.8385 2.00000 265 -0.8276 2.00000 266 -0.7914 2.00000 267 -0.7468 2.00000 268 -0.7390 2.00000 269 -0.7343 2.00000 270 -0.7337 2.00000 271 -0.7201 2.00000 272 -0.6753 2.00000 273 -0.6496 2.00000 274 -0.6364 2.00000 275 -0.6114 2.00000 276 -0.5701 2.00000 277 -0.5605 2.00000 278 -0.5253 2.00000 279 -0.3428 2.00000 280 -0.3169 2.00000 281 5.3051 0.00000 282 5.4719 0.00000 283 6.2632 0.00000 284 6.2813 0.00000 285 6.3865 0.00000 286 6.5110 0.00000 287 6.7086 0.00000 288 6.8087 0.00000 289 6.8260 0.00000 290 6.8755 0.00000 291 7.0100 0.00000 292 7.0533 0.00000 293 7.0806 0.00000 294 7.1770 0.00000 295 7.2783 0.00000 296 7.2942 0.00000 297 7.3205 0.00000 298 7.3630 0.00000 299 7.3946 0.00000 300 7.5559 0.00000 301 7.6291 0.00000 302 7.6358 0.00000 303 7.7036 0.00000 304 7.7870 0.00000 305 7.7910 0.00000 306 7.8107 0.00000 307 7.8624 0.00000 308 7.8925 0.00000 309 7.9849 0.00000 310 7.9890 0.00000 311 8.0281 0.00000 312 8.0590 0.00000 313 8.0719 0.00000 314 8.1157 0.00000 315 8.1535 0.00000 316 8.1995 0.00000 317 8.2079 0.00000 318 8.2542 0.00000 319 8.2676 0.00000 320 8.2966 0.00000 321 8.3239 0.00000 322 8.3340 0.00000 323 8.4285 0.00000 324 8.4450 0.00000 325 8.4801 0.00000 326 8.4841 0.00000 327 8.4880 0.00000 328 8.5709 0.00000 329 8.5936 0.00000 330 8.6418 0.00000 331 8.6472 0.00000 332 8.6779 0.00000 333 8.7524 0.00000 334 8.7680 0.00000 335 8.8287 0.00000 336 8.8296 0.00000 337 8.8334 0.00000 338 8.8729 0.00000 339 8.8824 0.00000 340 8.9021 0.00000 341 8.9260 0.00000 342 8.9273 0.00000 343 8.9333 0.00000 344 8.9358 0.00000 345 9.0166 0.00000 346 9.0462 0.00000 347 9.0718 0.00000 348 9.0762 0.00000 349 9.1223 0.00000 350 9.1343 0.00000 351 9.1776 0.00000 352 9.2453 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0742 2.00000 2 -28.0742 2.00000 3 -27.7057 2.00000 4 -27.7057 2.00000 5 -27.5824 2.00000 6 -27.5824 2.00000 7 -27.5738 2.00000 8 -27.5738 2.00000 9 -23.4907 2.00000 10 -23.4824 2.00000 11 -23.4344 2.00000 12 -23.4288 2.00000 13 -23.1407 2.00000 14 -23.1341 2.00000 15 -23.0705 2.00000 16 -23.0669 2.00000 17 -19.9268 2.00000 18 -19.8644 2.00000 19 -19.8625 2.00000 20 -19.7722 2.00000 21 -19.7286 2.00000 22 -19.7224 2.00000 23 -19.7159 2.00000 24 -19.6914 2.00000 25 -19.6519 2.00000 26 -19.6416 2.00000 27 -19.6337 2.00000 28 -19.5906 2.00000 29 -19.5801 2.00000 30 -19.5773 2.00000 31 -19.5026 2.00000 32 -19.4975 2.00000 33 -19.4888 2.00000 34 -19.4873 2.00000 35 -19.4530 2.00000 36 -19.4521 2.00000 37 -19.2962 2.00000 38 -19.2745 2.00000 39 -19.2386 2.00000 40 -19.2321 2.00000 41 -19.2274 2.00000 42 -19.2252 2.00000 43 -19.2155 2.00000 44 -19.2033 2.00000 45 -19.1881 2.00000 46 -19.1462 2.00000 47 -19.1183 2.00000 48 -19.0916 2.00000 49 -19.0802 2.00000 50 -19.0679 2.00000 51 -18.9823 2.00000 52 -18.9574 2.00000 53 -18.9555 2.00000 54 -18.9516 2.00000 55 -18.9000 2.00000 56 -18.8920 2.00000 57 -18.8876 2.00000 58 -18.8862 2.00000 59 -18.8606 2.00000 60 -18.8293 2.00000 61 -18.7919 2.00000 62 -18.7566 2.00000 63 -13.4023 2.00000 64 -13.4021 2.00000 65 -12.8661 2.00000 66 -12.8655 2.00000 67 -12.8066 2.00000 68 -12.8065 2.00000 69 -12.6903 2.00000 70 -12.6902 2.00000 71 -11.5879 2.00000 72 -11.5877 2.00000 73 -11.5770 2.00000 74 -11.5763 2.00000 75 -11.5468 2.00000 76 -11.5466 2.00000 77 -11.2352 2.00000 78 -11.2351 2.00000 79 -11.2175 2.00000 80 -11.2169 2.00000 81 -11.2016 2.00000 82 -11.2011 2.00000 83 -11.1730 2.00000 84 -11.1729 2.00000 85 -11.1288 2.00000 86 -11.1287 2.00000 87 -11.1001 2.00000 88 -11.1000 2.00000 89 -11.0743 2.00000 90 -11.0742 2.00000 91 -11.0706 2.00000 92 -11.0705 2.00000 93 -11.0542 2.00000 94 -11.0541 2.00000 95 -9.4143 2.00000 96 -9.2312 2.00000 97 -9.2172 2.00000 98 -9.1778 2.00000 99 -9.0442 2.00000 100 -8.9943 2.00000 101 -8.9496 2.00000 102 -8.7821 2.00000 103 -7.9690 2.00000 104 -7.8892 2.00000 105 -7.8624 2.00000 106 -7.7060 2.00000 107 -7.6918 2.00000 108 -7.6055 2.00000 109 -7.5715 2.00000 110 -7.5194 2.00000 111 -7.5059 2.00000 112 -7.4606 2.00000 113 -7.4354 2.00000 114 -7.4216 2.00000 115 -7.3881 2.00000 116 -7.3801 2.00000 117 -7.3718 2.00000 118 -7.3344 2.00000 119 -7.2911 2.00000 120 -7.2488 2.00000 121 -7.2252 2.00000 122 -7.1910 2.00000 123 -7.1788 2.00000 124 -7.1327 2.00000 125 -7.1068 2.00000 126 -6.9720 2.00000 127 -6.9282 2.00000 128 -6.8956 2.00000 129 -6.7710 2.00000 130 -6.7568 2.00000 131 -6.7209 2.00000 132 -6.6846 2.00000 133 -6.5986 2.00000 134 -6.5763 2.00000 135 -6.5761 2.00000 136 -6.5146 2.00000 137 -6.3729 2.00000 138 -6.3624 2.00000 139 -6.3191 2.00000 140 -6.3155 2.00000 141 -6.3051 2.00000 142 -6.1785 2.00000 143 -6.1489 2.00000 144 -6.1418 2.00000 145 -5.9660 2.00000 146 -5.9562 2.00000 147 -5.7409 2.00000 148 -5.7267 2.00000 149 -5.2850 2.00000 150 -5.2600 2.00000 151 -5.0384 2.00000 152 -4.9939 2.00000 153 -4.9122 2.00000 154 -4.8788 2.00000 155 -4.8481 2.00000 156 -4.8419 2.00000 157 -4.7230 2.00000 158 -4.7103 2.00000 159 -4.4943 2.00000 160 -4.4910 2.00000 161 -4.4625 2.00000 162 -4.4509 2.00000 163 -4.4049 2.00000 164 -4.3978 2.00000 165 -4.3607 2.00000 166 -4.3476 2.00000 167 -4.2400 2.00000 168 -4.2184 2.00000 169 -3.8033 2.00000 170 -3.7650 2.00000 171 -3.7345 2.00000 172 -3.6397 2.00000 173 -3.6199 2.00000 174 -3.5807 2.00000 175 -3.5028 2.00000 176 -3.4330 2.00000 177 -3.4017 2.00000 178 -3.3857 2.00000 179 -3.3642 2.00000 180 -3.3592 2.00000 181 -3.3508 2.00000 182 -3.2780 2.00000 183 -3.2585 2.00000 184 -3.2379 2.00000 185 -3.2092 2.00000 186 -3.1855 2.00000 187 -3.1809 2.00000 188 -3.1544 2.00000 189 -3.1311 2.00000 190 -3.1191 2.00000 191 -3.1032 2.00000 192 -3.0691 2.00000 193 -3.0143 2.00000 194 -2.9617 2.00000 195 -2.9432 2.00000 196 -2.9311 2.00000 197 -2.8681 2.00000 198 -2.8604 2.00000 199 -2.8286 2.00000 200 -2.8074 2.00000 201 -2.7761 2.00000 202 -2.7712 2.00000 203 -2.6640 2.00000 204 -2.6560 2.00000 205 -2.6260 2.00000 206 -2.6075 2.00000 207 -2.5816 2.00000 208 -2.5788 2.00000 209 -2.3835 2.00000 210 -2.3570 2.00000 211 -2.2931 2.00000 212 -2.2487 2.00000 213 -2.2264 2.00000 214 -2.2184 2.00000 215 -2.1785 2.00000 216 -2.1613 2.00000 217 -2.1513 2.00000 218 -2.0511 2.00000 219 -1.9885 2.00000 220 -1.9746 2.00000 221 -1.9269 2.00000 222 -1.8981 2.00000 223 -1.8697 2.00000 224 -1.8511 2.00000 225 -1.7368 2.00000 226 -1.7270 2.00000 227 -1.7225 2.00000 228 -1.7157 2.00000 229 -1.5288 2.00000 230 -1.5263 2.00000 231 -1.5250 2.00000 232 -1.4979 2.00000 233 -1.4742 2.00000 234 -1.4539 2.00000 235 -1.4044 2.00000 236 -1.3665 2.00000 237 -1.2996 2.00000 238 -1.2941 2.00000 239 -1.2203 2.00000 240 -1.2007 2.00000 241 -1.1888 2.00000 242 -1.1840 2.00000 243 -1.1717 2.00000 244 -1.1539 2.00000 245 -1.1462 2.00000 246 -1.1299 2.00000 247 -1.1057 2.00000 248 -1.0559 2.00000 249 -1.0421 2.00000 250 -1.0340 2.00000 251 -1.0285 2.00000 252 -1.0047 2.00000 253 -0.9979 2.00000 254 -0.9811 2.00000 255 -0.9639 2.00000 256 -0.9623 2.00000 257 -0.9594 2.00000 258 -0.9031 2.00000 259 -0.9001 2.00000 260 -0.8889 2.00000 261 -0.8776 2.00000 262 -0.8696 2.00000 263 -0.8308 2.00000 264 -0.8288 2.00000 265 -0.8013 2.00000 266 -0.7974 2.00000 267 -0.7828 2.00000 268 -0.7604 2.00000 269 -0.7317 2.00000 270 -0.7290 2.00000 271 -0.7146 2.00000 272 -0.6860 2.00000 273 -0.6665 2.00000 274 -0.6368 2.00000 275 -0.6235 2.00000 276 -0.5548 2.00000 277 -0.5541 2.00000 278 -0.5153 2.00000 279 -0.3401 2.00000 280 -0.3345 2.00000 281 5.4811 0.00000 282 5.7292 0.00000 283 5.8317 0.00000 284 5.9061 0.00000 285 6.4537 0.00000 286 6.4798 0.00000 287 6.6622 0.00000 288 6.8134 0.00000 289 6.8442 0.00000 290 6.9507 0.00000 291 7.0526 0.00000 292 7.0856 0.00000 293 7.2118 0.00000 294 7.2666 0.00000 295 7.2777 0.00000 296 7.3212 0.00000 297 7.3761 0.00000 298 7.4599 0.00000 299 7.5092 0.00000 300 7.5713 0.00000 301 7.6000 0.00000 302 7.6317 0.00000 303 7.6432 0.00000 304 7.7737 0.00000 305 7.8040 0.00000 306 7.8516 0.00000 307 7.8888 0.00000 308 7.8991 0.00000 309 7.9376 0.00000 310 7.9646 0.00000 311 8.0167 0.00000 312 8.0659 0.00000 313 8.0689 0.00000 314 8.0753 0.00000 315 8.1492 0.00000 316 8.1726 0.00000 317 8.1807 0.00000 318 8.1985 0.00000 319 8.2114 0.00000 320 8.2536 0.00000 321 8.3890 0.00000 322 8.4105 0.00000 323 8.4299 0.00000 324 8.4344 0.00000 325 8.4379 0.00000 326 8.4692 0.00000 327 8.5156 0.00000 328 8.5241 0.00000 329 8.5451 0.00000 330 8.5618 0.00000 331 8.6448 0.00000 332 8.6709 0.00000 333 8.6984 0.00000 334 8.7318 0.00000 335 8.7426 0.00000 336 8.7849 0.00000 337 8.7882 0.00000 338 8.8443 0.00000 339 8.8616 0.00000 340 8.9111 0.00000 341 8.9126 0.00000 342 8.9699 0.00000 343 9.0232 0.00000 344 9.0460 0.00000 345 9.0510 0.00000 346 9.0988 0.00000 347 9.1337 0.00000 348 9.1420 0.00000 349 9.1473 0.00000 350 9.2109 0.00000 351 9.2308 0.00000 352 9.2534 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0742 2.00000 2 -28.0742 2.00000 3 -27.7057 2.00000 4 -27.7057 2.00000 5 -27.5824 2.00000 6 -27.5824 2.00000 7 -27.5738 2.00000 8 -27.5738 2.00000 9 -23.4898 2.00000 10 -23.4832 2.00000 11 -23.4354 2.00000 12 -23.4280 2.00000 13 -23.1414 2.00000 14 -23.1335 2.00000 15 -23.0699 2.00000 16 -23.0676 2.00000 17 -19.9274 2.00000 18 -19.8646 2.00000 19 -19.8618 2.00000 20 -19.7692 2.00000 21 -19.7257 2.00000 22 -19.7211 2.00000 23 -19.7196 2.00000 24 -19.6983 2.00000 25 -19.6552 2.00000 26 -19.6424 2.00000 27 -19.6215 2.00000 28 -19.5897 2.00000 29 -19.5830 2.00000 30 -19.5819 2.00000 31 -19.5031 2.00000 32 -19.4982 2.00000 33 -19.4872 2.00000 34 -19.4867 2.00000 35 -19.4529 2.00000 36 -19.4516 2.00000 37 -19.2923 2.00000 38 -19.2755 2.00000 39 -19.2421 2.00000 40 -19.2347 2.00000 41 -19.2289 2.00000 42 -19.2208 2.00000 43 -19.2180 2.00000 44 -19.2043 2.00000 45 -19.1918 2.00000 46 -19.1394 2.00000 47 -19.1111 2.00000 48 -19.0900 2.00000 49 -19.0857 2.00000 50 -19.0704 2.00000 51 -18.9812 2.00000 52 -18.9571 2.00000 53 -18.9570 2.00000 54 -18.9522 2.00000 55 -18.9010 2.00000 56 -18.8906 2.00000 57 -18.8887 2.00000 58 -18.8848 2.00000 59 -18.8615 2.00000 60 -18.8289 2.00000 61 -18.7913 2.00000 62 -18.7572 2.00000 63 -13.4027 2.00000 64 -13.4017 2.00000 65 -12.8675 2.00000 66 -12.8641 2.00000 67 -12.8064 2.00000 68 -12.8063 2.00000 69 -12.6938 2.00000 70 -12.6869 2.00000 71 -11.5878 2.00000 72 -11.5878 2.00000 73 -11.5783 2.00000 74 -11.5751 2.00000 75 -11.5469 2.00000 76 -11.5466 2.00000 77 -11.2359 2.00000 78 -11.2345 2.00000 79 -11.2190 2.00000 80 -11.2135 2.00000 81 -11.2028 2.00000 82 -11.2019 2.00000 83 -11.1781 2.00000 84 -11.1677 2.00000 85 -11.1306 2.00000 86 -11.1275 2.00000 87 -11.1031 2.00000 88 -11.0971 2.00000 89 -11.0757 2.00000 90 -11.0720 2.00000 91 -11.0711 2.00000 92 -11.0708 2.00000 93 -11.0546 2.00000 94 -11.0535 2.00000 95 -9.4174 2.00000 96 -9.2257 2.00000 97 -9.2146 2.00000 98 -9.1666 2.00000 99 -9.0536 2.00000 100 -8.9994 2.00000 101 -8.9567 2.00000 102 -8.7765 2.00000 103 -7.9701 2.00000 104 -7.8906 2.00000 105 -7.8606 2.00000 106 -7.7158 2.00000 107 -7.6793 2.00000 108 -7.6031 2.00000 109 -7.5871 2.00000 110 -7.5256 2.00000 111 -7.5033 2.00000 112 -7.4327 2.00000 113 -7.4327 2.00000 114 -7.4134 2.00000 115 -7.4051 2.00000 116 -7.4020 2.00000 117 -7.3379 2.00000 118 -7.3127 2.00000 119 -7.3068 2.00000 120 -7.2737 2.00000 121 -7.2172 2.00000 122 -7.1924 2.00000 123 -7.1864 2.00000 124 -7.1527 2.00000 125 -7.0887 2.00000 126 -6.9660 2.00000 127 -6.9146 2.00000 128 -6.8740 2.00000 129 -6.7940 2.00000 130 -6.7859 2.00000 131 -6.7140 2.00000 132 -6.6620 2.00000 133 -6.6361 2.00000 134 -6.6247 2.00000 135 -6.5371 2.00000 136 -6.4927 2.00000 137 -6.3618 2.00000 138 -6.3521 2.00000 139 -6.3238 2.00000 140 -6.3228 2.00000 141 -6.3023 2.00000 142 -6.1768 2.00000 143 -6.1687 2.00000 144 -6.1272 2.00000 145 -5.9810 2.00000 146 -5.9375 2.00000 147 -5.7413 2.00000 148 -5.7314 2.00000 149 -5.3086 2.00000 150 -5.2072 2.00000 151 -5.0628 2.00000 152 -4.9870 2.00000 153 -4.9003 2.00000 154 -4.8907 2.00000 155 -4.8864 2.00000 156 -4.8206 2.00000 157 -4.7655 2.00000 158 -4.6586 2.00000 159 -4.4972 2.00000 160 -4.4853 2.00000 161 -4.4560 2.00000 162 -4.4558 2.00000 163 -4.4288 2.00000 164 -4.3807 2.00000 165 -4.3651 2.00000 166 -4.3560 2.00000 167 -4.2327 2.00000 168 -4.2279 2.00000 169 -3.7996 2.00000 170 -3.7640 2.00000 171 -3.7501 2.00000 172 -3.6590 2.00000 173 -3.5864 2.00000 174 -3.5734 2.00000 175 -3.4879 2.00000 176 -3.4144 2.00000 177 -3.3958 2.00000 178 -3.3900 2.00000 179 -3.3847 2.00000 180 -3.3603 2.00000 181 -3.3457 2.00000 182 -3.2981 2.00000 183 -3.2645 2.00000 184 -3.2331 2.00000 185 -3.1889 2.00000 186 -3.1778 2.00000 187 -3.1660 2.00000 188 -3.1598 2.00000 189 -3.1281 2.00000 190 -3.1191 2.00000 191 -3.1166 2.00000 192 -3.0698 2.00000 193 -3.0021 2.00000 194 -2.9802 2.00000 195 -2.9682 2.00000 196 -2.9362 2.00000 197 -2.8709 2.00000 198 -2.8400 2.00000 199 -2.8350 2.00000 200 -2.7914 2.00000 201 -2.7803 2.00000 202 -2.7657 2.00000 203 -2.6665 2.00000 204 -2.6551 2.00000 205 -2.6310 2.00000 206 -2.6014 2.00000 207 -2.5794 2.00000 208 -2.5683 2.00000 209 -2.4153 2.00000 210 -2.3347 2.00000 211 -2.2832 2.00000 212 -2.2637 2.00000 213 -2.2235 2.00000 214 -2.2099 2.00000 215 -2.1879 2.00000 216 -2.1570 2.00000 217 -2.1557 2.00000 218 -2.0367 2.00000 219 -1.9917 2.00000 220 -1.9746 2.00000 221 -1.9221 2.00000 222 -1.9165 2.00000 223 -1.8722 2.00000 224 -1.8598 2.00000 225 -1.7547 2.00000 226 -1.7315 2.00000 227 -1.7183 2.00000 228 -1.7114 2.00000 229 -1.5346 2.00000 230 -1.5269 2.00000 231 -1.5134 2.00000 232 -1.4982 2.00000 233 -1.4580 2.00000 234 -1.4547 2.00000 235 -1.3946 2.00000 236 -1.3579 2.00000 237 -1.3028 2.00000 238 -1.2790 2.00000 239 -1.2472 2.00000 240 -1.2277 2.00000 241 -1.2037 2.00000 242 -1.1937 2.00000 243 -1.1741 2.00000 244 -1.1547 2.00000 245 -1.1526 2.00000 246 -1.1387 2.00000 247 -1.0778 2.00000 248 -1.0770 2.00000 249 -1.0477 2.00000 250 -1.0282 2.00000 251 -1.0282 2.00000 252 -0.9975 2.00000 253 -0.9914 2.00000 254 -0.9700 2.00000 255 -0.9342 2.00000 256 -0.9329 2.00000 257 -0.9277 2.00000 258 -0.9257 2.00000 259 -0.9051 2.00000 260 -0.8964 2.00000 261 -0.8738 2.00000 262 -0.8677 2.00000 263 -0.8668 2.00000 264 -0.8217 2.00000 265 -0.8099 2.00000 266 -0.7989 2.00000 267 -0.7620 2.00000 268 -0.7589 2.00000 269 -0.7414 2.00000 270 -0.7290 2.00000 271 -0.7168 2.00000 272 -0.6762 2.00000 273 -0.6557 2.00000 274 -0.6510 2.00000 275 -0.6411 2.00000 276 -0.5729 2.00000 277 -0.5425 2.00000 278 -0.5091 2.00000 279 -0.3420 2.00000 280 -0.3273 2.00000 281 5.5851 0.00000 282 5.7257 0.00000 283 6.0084 0.00000 284 6.0477 0.00000 285 6.1001 0.00000 286 6.1923 0.00000 287 6.4745 0.00000 288 6.6597 0.00000 289 7.0059 0.00000 290 7.0269 0.00000 291 7.1316 0.00000 292 7.1625 0.00000 293 7.1956 0.00000 294 7.3480 0.00000 295 7.4167 0.00000 296 7.4199 0.00000 297 7.4210 0.00000 298 7.4429 0.00000 299 7.4890 0.00000 300 7.5687 0.00000 301 7.5893 0.00000 302 7.7036 0.00000 303 7.7575 0.00000 304 7.7910 0.00000 305 7.7943 0.00000 306 7.8162 0.00000 307 7.8387 0.00000 308 7.8594 0.00000 309 7.9770 0.00000 310 7.9854 0.00000 311 8.0206 0.00000 312 8.0374 0.00000 313 8.0541 0.00000 314 8.1043 0.00000 315 8.1209 0.00000 316 8.1253 0.00000 317 8.2104 0.00000 318 8.2234 0.00000 319 8.2336 0.00000 320 8.2751 0.00000 321 8.3124 0.00000 322 8.3251 0.00000 323 8.3851 0.00000 324 8.4014 0.00000 325 8.4785 0.00000 326 8.4827 0.00000 327 8.4862 0.00000 328 8.5085 0.00000 329 8.5466 0.00000 330 8.5677 0.00000 331 8.5691 0.00000 332 8.6594 0.00000 333 8.6688 0.00000 334 8.7485 0.00000 335 8.7629 0.00000 336 8.7994 0.00000 337 8.8076 0.00000 338 8.8248 0.00000 339 8.8699 0.00000 340 8.8809 0.00000 341 8.9308 0.00000 342 8.9353 0.00000 343 8.9365 0.00000 344 9.0643 0.00000 345 9.0709 0.00000 346 9.1057 0.00000 347 9.1463 0.00000 348 9.1666 0.00000 349 9.2007 0.00000 350 9.2325 0.00000 351 9.2393 0.00000 352 9.2865 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.131 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.131 -2.147 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.748 0.000 -0.000 -16.502 0.000 -0.000 -0.000 -0.001 0.000 -16.752 0.001 0.000 -16.505 0.001 -0.002 -0.002 -0.000 0.001 -16.751 -0.000 0.001 -16.504 0.000 0.000 -16.502 0.000 -0.000 -16.252 0.000 -0.000 -0.000 -0.001 0.000 -16.505 0.001 0.000 -16.255 0.001 -0.002 -0.002 -0.000 0.001 -16.504 -0.000 0.001 -16.254 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.009 -0.031 0.000 0.009 0.031 0.000 0.000 0.001 -0.001 0.001 -0.006 0.216 0.000 0.058 0.015 0.000 -0.052 0.001 0.000 0.000 -0.001 -0.000 -0.001 0.000 0.000 3.406 0.000 0.000 -1.371 0.000 0.000 0.034 0.001 0.000 0.000 0.000 -0.009 0.058 0.000 3.151 0.017 0.000 -1.159 -0.005 0.000 0.000 0.027 -0.011 -0.002 -0.031 0.015 0.000 0.017 3.269 0.000 -0.005 -1.261 0.000 0.000 -0.017 -0.009 -0.010 0.000 0.000 -1.371 0.000 0.000 1.348 0.000 0.000 -0.026 -0.002 0.000 0.000 0.000 0.009 -0.052 0.000 -1.159 -0.005 0.000 1.176 -0.007 0.000 0.000 -0.023 0.012 0.002 0.031 0.001 0.000 -0.005 -1.261 0.000 -0.007 1.264 0.000 0.000 0.012 0.008 0.011 0.000 0.000 0.034 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.027 -0.017 0.000 -0.023 0.012 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.011 -0.009 0.000 0.012 0.008 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.002 -0.010 0.000 0.002 0.011 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998433 Edisp (eV): -12.73686 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.21838 1161.21838 1161.21838 Ewald -5478.06638 -8400.05373 -7194.66222 -0.00000 0.00000 436.38774 Hartree 5782.46451 3867.71761 4359.98137 -0.00003 -0.00001 302.56625 E(xc) -2509.87154 -2514.69292 -2510.64342 0.00015 0.00003 1.26986 Local -8598.54943 -3978.88969 -5446.09715 0.00182 0.00001 -719.51715 n-local -688.06891 -697.18141 -686.72410 -0.01410 -0.00003 -1.65038 augment 157.57555 170.99274 155.29693 -0.00158 0.00007 -0.19767 Kinetic 10188.37400 10405.02346 10175.96306 0.06138 0.00256 -18.29254 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.66936 -15.09893 -13.77692 -0.00000 0.00000 0.37134 ------------------------------------------------------------------------------------- Total 1.40681 -0.96450 0.55593 0.00000 0.00000 0.93744 in kB 1.51578 -1.03921 0.59899 0.00000 0.00000 1.01005 external pressure = 0.36 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.00 direct lattice vectors reciprocal lattice vectors 19.763915427 0.000000000 -0.229158499 0.050654541 -0.062799570 0.004940072 9.881957713 7.961837922 -0.114579250 0.000000000 0.125599141 0.000000000 -0.922637652 0.000000000 9.460548079 0.001226982 0.000000000 0.105821782 length of vectors 19.765243905 12.690826598 9.505431615 0.080833612 0.125599141 0.105828895 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.116E+03 -.468E-05 0.490E+02 0.115E+03 -.401E-11 -.492E+02 0.696E+00 0.000E+00 0.259E+00 -.534E-02 -.433E-06 -.179E-02 0.116E+03 0.468E-05 -.490E+02 -.115E+03 0.973E-12 0.492E+02 -.696E+00 0.000E+00 -.259E+00 0.534E-02 0.433E-06 0.179E-02 -.144E+03 -.900E-05 0.739E+02 0.144E+03 0.127E-10 -.736E+02 0.492E+00 -.339E-20 -.286E+00 0.144E-01 0.429E-06 0.265E-02 0.144E+03 0.900E-05 -.739E+02 -.144E+03 -.147E-10 0.736E+02 -.492E+00 0.339E-20 0.286E+00 -.144E-01 -.429E-06 -.265E-02 -.264E+02 -.734E+02 -.628E+02 0.259E+02 0.730E+02 0.633E+02 0.388E+00 0.414E+00 -.397E+00 0.259E-02 0.187E-02 0.424E-02 0.264E+02 -.734E+02 0.628E+02 -.259E+02 0.730E+02 -.633E+02 -.388E+00 0.414E+00 0.397E+00 -.259E-02 0.187E-02 -.424E-02 0.264E+02 0.734E+02 0.628E+02 -.259E+02 -.730E+02 -.633E+02 -.388E+00 -.414E+00 0.397E+00 -.259E-02 -.187E-02 -.424E-02 -.264E+02 0.734E+02 -.628E+02 0.259E+02 -.730E+02 0.633E+02 0.388E+00 -.414E+00 -.397E+00 0.259E-02 -.187E-02 0.424E-02 -.825E-12 0.152E-13 -.228E-11 -.508E-12 0.141E-12 -.199E-11 0.366E-27 0.000E+00 0.505E-28 -.101E-11 -.446E-12 0.194E-12 0.709E-13 0.545E-13 0.839E-14 0.452E-12 -.106E-11 -.358E-12 0.151E-27 0.000E+00 0.404E-27 -.102E-12 0.942E-12 0.279E-12 -.560E-13 -.281E-13 -.396E-13 -.373E-12 -.151E-12 -.989E-12 0.000E+00 0.000E+00 0.000E+00 -.497E-12 -.947E-12 0.626E-12 -.420E-12 -.465E-12 0.179E-11 0.205E-13 0.457E-12 -.454E-12 -.131E-26 0.000E+00 0.000E+00 0.488E-12 0.479E-12 0.514E-12 0.164E+01 -.245E+01 0.983E+00 -.165E+01 0.258E+01 -.124E+01 0.513E-02 -.119E+00 0.165E+00 0.406E-03 0.268E-02 -.722E-03 -.164E+01 -.245E+01 -.983E+00 0.165E+01 0.258E+01 0.124E+01 -.513E-02 -.119E+00 -.165E+00 -.406E-03 0.268E-02 0.722E-03 -.164E+01 0.245E+01 -.983E+00 0.165E+01 -.258E+01 0.124E+01 -.513E-02 0.119E+00 -.165E+00 -.406E-03 -.268E-02 0.722E-03 0.164E+01 0.245E+01 0.983E+00 -.165E+01 -.258E+01 -.124E+01 0.513E-02 0.119E+00 0.165E+00 0.406E-03 -.268E-02 -.722E-03 -.467E+02 0.280E+00 -.839E+01 0.456E+02 -.183E+01 0.875E+01 0.107E+01 0.158E+01 -.409E+00 0.102E-02 0.126E-02 0.536E-03 0.467E+02 0.280E+00 0.839E+01 -.456E+02 -.183E+01 -.875E+01 -.107E+01 0.158E+01 0.409E+00 -.102E-02 0.126E-02 -.536E-03 0.467E+02 -.280E+00 0.839E+01 -.456E+02 0.183E+01 -.875E+01 -.107E+01 -.158E+01 0.409E+00 -.102E-02 -.126E-02 -.536E-03 -.467E+02 -.280E+00 -.839E+01 0.456E+02 0.183E+01 0.875E+01 0.107E+01 -.158E+01 -.409E+00 0.102E-02 -.126E-02 0.536E-03 0.545E+02 -.797E+01 0.543E+01 -.572E+02 0.954E+01 -.564E+01 0.279E+01 -.162E+01 0.270E+00 -.548E-02 0.579E-02 -.246E-02 -.545E+02 -.797E+01 -.543E+01 0.572E+02 0.954E+01 0.564E+01 -.279E+01 -.162E+01 -.270E+00 0.548E-02 0.579E-02 0.246E-02 -.545E+02 0.797E+01 -.543E+01 0.572E+02 -.954E+01 0.564E+01 -.279E+01 0.162E+01 -.270E+00 0.548E-02 -.579E-02 0.246E-02 0.545E+02 0.797E+01 0.543E+01 -.572E+02 -.954E+01 -.564E+01 0.279E+01 0.162E+01 0.270E+00 -.548E-02 -.579E-02 -.246E-02 -.125E+02 -.537E-06 -.536E+02 0.122E+02 0.235E-11 0.537E+02 0.399E+00 -.542E-19 -.560E-01 0.121E-01 0.459E-06 -.306E-02 0.125E+02 0.537E-06 0.536E+02 -.122E+02 -.404E-11 -.537E+02 -.399E+00 0.542E-19 0.560E-01 -.121E-01 -.459E-06 0.306E-02 0.278E+02 -.283E-05 0.568E+02 -.284E+02 -.540E-11 -.573E+02 0.601E+00 0.000E+00 0.564E+00 0.108E-01 0.448E-06 0.581E-02 -.278E+02 0.283E-05 -.568E+02 0.284E+02 0.457E-11 0.573E+02 -.601E+00 0.000E+00 -.564E+00 -.108E-01 -.448E-06 -.581E-02 0.246E+02 -.815E+02 0.325E+02 -.250E+02 0.816E+02 -.329E+02 0.411E+00 -.770E-01 0.379E+00 -.111E-02 0.210E-02 -.238E-02 -.246E+02 -.815E+02 -.325E+02 0.250E+02 0.816E+02 0.329E+02 -.411E+00 -.770E-01 -.379E+00 0.111E-02 0.210E-02 0.238E-02 -.246E+02 0.815E+02 -.325E+02 0.250E+02 -.816E+02 0.329E+02 -.411E+00 0.770E-01 -.379E+00 0.111E-02 -.210E-02 0.238E-02 0.246E+02 0.815E+02 0.325E+02 -.250E+02 -.816E+02 -.329E+02 0.411E+00 0.770E-01 0.379E+00 -.111E-02 -.210E-02 -.238E-02 0.162E+02 -.229E+03 0.101E+03 -.254E+02 0.265E+03 -.120E+03 0.930E+01 -.356E+02 0.200E+02 0.238E-02 0.131E-01 -.441E-02 -.162E+02 -.229E+03 -.101E+03 0.254E+02 0.265E+03 0.120E+03 -.930E+01 -.356E+02 -.200E+02 -.238E-02 0.131E-01 0.441E-02 -.162E+02 0.229E+03 -.101E+03 0.254E+02 -.265E+03 0.120E+03 -.930E+01 0.356E+02 -.200E+02 -.238E-02 -.131E-01 0.441E-02 0.162E+02 0.229E+03 0.101E+03 -.254E+02 -.265E+03 -.120E+03 0.930E+01 0.356E+02 0.200E+02 0.238E-02 -.131E-01 -.441E-02 0.114E+02 0.217E+03 0.107E+03 -.186E+02 -.254E+03 -.130E+03 0.717E+01 0.366E+02 0.225E+02 0.686E-02 0.911E-02 0.144E-03 -.114E+02 0.217E+03 -.107E+03 0.186E+02 -.254E+03 0.130E+03 -.717E+01 0.366E+02 -.225E+02 -.686E-02 0.911E-02 -.144E-03 -.114E+02 -.217E+03 -.107E+03 0.186E+02 0.254E+03 0.130E+03 -.717E+01 -.366E+02 -.225E+02 -.686E-02 -.911E-02 -.144E-03 0.114E+02 -.217E+03 0.107E+03 -.186E+02 0.254E+03 -.130E+03 0.717E+01 -.366E+02 0.225E+02 0.686E-02 -.911E-02 0.144E-03 0.448E+02 0.927E+01 -.230E+03 -.598E+02 -.106E+02 0.271E+03 0.151E+02 0.122E+01 -.411E+02 0.174E-02 0.337E-02 -.461E-03 -.448E+02 0.927E+01 0.230E+03 0.598E+02 -.106E+02 -.271E+03 -.151E+02 0.122E+01 0.411E+02 -.174E-02 0.337E-02 0.461E-03 -.448E+02 -.927E+01 0.230E+03 0.598E+02 0.106E+02 -.271E+03 -.151E+02 -.122E+01 0.411E+02 -.174E-02 -.337E-02 0.461E-03 0.448E+02 -.927E+01 -.230E+03 -.598E+02 0.106E+02 0.271E+03 0.151E+02 -.122E+01 -.411E+02 0.174E-02 -.337E-02 -.461E-03 -.583E+01 -.203E+03 0.103E+03 -.277E+01 0.238E+03 -.120E+03 0.862E+01 -.347E+02 0.173E+02 0.441E-02 0.134E-02 -.364E-02 0.583E+01 -.203E+03 -.103E+03 0.277E+01 0.238E+03 0.120E+03 -.862E+01 -.347E+02 -.173E+02 -.441E-02 0.134E-02 0.365E-02 0.583E+01 0.203E+03 -.103E+03 0.277E+01 -.238E+03 0.120E+03 -.862E+01 0.347E+02 -.173E+02 -.441E-02 -.134E-02 0.364E-02 -.583E+01 0.203E+03 0.103E+03 -.277E+01 -.238E+03 -.120E+03 0.862E+01 0.347E+02 0.173E+02 0.441E-02 -.134E-02 -.365E-02 0.141E+01 0.184E+03 0.110E+03 -.120E+02 -.215E+03 -.127E+03 0.107E+02 0.313E+02 0.169E+02 -.147E-03 0.331E-02 -.949E-02 -.141E+01 0.184E+03 -.110E+03 0.120E+02 -.215E+03 0.127E+03 -.107E+02 0.313E+02 -.169E+02 0.147E-03 0.331E-02 0.949E-02 -.141E+01 -.184E+03 -.110E+03 0.120E+02 0.215E+03 0.127E+03 -.107E+02 -.313E+02 -.169E+02 0.147E-03 -.331E-02 0.949E-02 0.141E+01 -.184E+03 0.110E+03 -.120E+02 0.215E+03 -.127E+03 0.107E+02 -.313E+02 0.169E+02 -.147E-03 -.331E-02 -.949E-02 0.218E+02 -.210E+02 -.215E+03 -.349E+02 0.225E+02 0.254E+03 0.131E+02 -.156E+01 -.390E+02 0.294E-02 0.979E-02 0.135E-02 -.218E+02 -.210E+02 0.215E+03 0.349E+02 0.225E+02 -.254E+03 -.131E+02 -.156E+01 0.390E+02 -.294E-02 0.979E-02 -.135E-02 -.218E+02 0.210E+02 0.215E+03 0.349E+02 -.225E+02 -.254E+03 -.131E+02 0.156E+01 0.390E+02 -.294E-02 -.979E-02 -.135E-02 0.218E+02 0.210E+02 -.215E+03 -.349E+02 -.225E+02 0.254E+03 0.131E+02 0.156E+01 -.390E+02 0.294E-02 -.979E-02 0.135E-02 -.238E+03 -.514E+02 -.202E+02 0.279E+03 0.581E+02 0.257E+02 -.405E+02 -.671E+01 -.551E+01 -.468E-02 0.137E-02 0.271E-02 0.238E+03 -.514E+02 0.202E+02 -.279E+03 0.581E+02 -.257E+02 0.405E+02 -.671E+01 0.551E+01 0.468E-02 0.137E-02 -.271E-02 0.238E+03 0.514E+02 0.202E+02 -.279E+03 -.581E+02 -.257E+02 0.405E+02 0.671E+01 0.551E+01 0.468E-02 -.137E-02 -.271E-02 -.238E+03 0.514E+02 -.202E+02 0.279E+03 -.581E+02 0.257E+02 -.405E+02 0.671E+01 -.551E+01 -.468E-02 -.137E-02 0.271E-02 -.277E+03 0.210E+02 0.128E+01 0.325E+03 -.239E+02 0.540E-01 -.472E+02 0.290E+01 -.140E+01 0.965E-02 0.587E-02 -.372E-02 0.277E+03 0.210E+02 -.128E+01 -.325E+03 -.239E+02 -.540E-01 0.472E+02 0.290E+01 0.140E+01 -.965E-02 0.587E-02 0.372E-02 0.277E+03 -.210E+02 -.128E+01 -.325E+03 0.239E+02 -.540E-01 0.472E+02 -.290E+01 0.140E+01 -.965E-02 -.587E-02 0.372E-02 -.277E+03 -.210E+02 0.128E+01 0.325E+03 0.239E+02 0.540E-01 -.472E+02 -.290E+01 -.140E+01 0.965E-02 -.587E-02 -.372E-02 -.122E+02 -.118E-04 -.114E+03 -.483E+01 -.359E-11 0.842E+02 0.174E+02 0.000E+00 0.298E+02 -.134E-04 0.152E-06 -.202E-01 0.122E+02 0.118E-04 0.114E+03 0.483E+01 -.470E-11 -.842E+02 -.174E+02 0.000E+00 -.298E+02 0.134E-04 -.152E-06 0.202E-01 -.568E+01 -.415E-05 -.107E+03 0.436E+01 0.515E-11 0.738E+02 0.130E+01 0.000E+00 0.328E+02 0.365E-03 -.251E-06 0.104E-01 0.568E+01 0.415E-05 0.107E+03 -.436E+01 0.623E-12 -.738E+02 -.130E+01 0.000E+00 -.328E+02 -.365E-03 0.251E-06 -.104E-01 0.280E+02 0.506E+02 -.576E+01 -.328E+02 -.187E+02 -.342E+01 0.495E+01 -.319E+02 0.931E+01 0.126E-02 -.165E-02 -.287E-02 -.280E+02 0.506E+02 0.576E+01 0.328E+02 -.187E+02 0.342E+01 -.495E+01 -.319E+02 -.931E+01 -.126E-02 -.165E-02 0.287E-02 -.280E+02 -.506E+02 0.576E+01 0.328E+02 0.187E+02 0.342E+01 -.495E+01 0.319E+02 -.931E+01 -.126E-02 0.165E-02 0.287E-02 0.280E+02 -.506E+02 -.576E+01 -.328E+02 0.187E+02 -.342E+01 0.495E+01 0.319E+02 0.931E+01 0.126E-02 0.165E-02 -.287E-02 0.247E+02 -.116E+03 0.140E+03 -.636E+02 0.113E+03 -.151E+03 0.389E+02 0.316E+01 0.111E+02 0.602E-02 0.618E-02 -.943E-02 -.247E+02 -.116E+03 -.140E+03 0.636E+02 0.113E+03 0.151E+03 -.389E+02 0.316E+01 -.111E+02 -.602E-02 0.618E-02 0.943E-02 -.247E+02 0.116E+03 -.140E+03 0.636E+02 -.113E+03 0.151E+03 -.389E+02 -.316E+01 -.111E+02 -.602E-02 -.618E-02 0.943E-02 0.247E+02 0.116E+03 0.140E+03 -.636E+02 -.113E+03 -.151E+03 0.389E+02 -.316E+01 0.111E+02 0.602E-02 -.618E-02 -.943E-02 0.136E+02 0.851E+02 0.112E+03 -.492E+02 -.697E+02 -.118E+03 0.357E+02 -.153E+02 0.619E+01 0.851E-02 0.914E-02 0.150E-01 -.136E+02 0.851E+02 -.112E+03 0.492E+02 -.697E+02 0.118E+03 -.357E+02 -.153E+02 -.619E+01 -.851E-02 0.914E-02 -.150E-01 -.136E+02 -.851E+02 -.112E+03 0.492E+02 0.697E+02 0.118E+03 -.357E+02 0.153E+02 -.619E+01 -.851E-02 -.914E-02 -.150E-01 0.136E+02 -.851E+02 0.112E+03 -.492E+02 0.697E+02 -.118E+03 0.357E+02 0.153E+02 0.619E+01 0.851E-02 -.914E-02 0.150E-01 -.234E+02 0.268E+02 -.272E+02 0.453E+02 -.470E+01 0.399E+02 -.218E+02 -.222E+02 -.128E+02 -.201E-03 0.912E-02 -.560E-02 0.234E+02 0.268E+02 0.272E+02 -.453E+02 -.470E+01 -.399E+02 0.218E+02 -.222E+02 0.128E+02 0.201E-03 0.912E-02 0.560E-02 0.234E+02 -.268E+02 0.272E+02 -.453E+02 0.470E+01 -.399E+02 0.218E+02 0.222E+02 0.128E+02 0.201E-03 -.912E-02 0.560E-02 -.234E+02 -.268E+02 -.272E+02 0.453E+02 0.470E+01 0.399E+02 -.218E+02 0.222E+02 -.128E+02 -.201E-03 -.912E-02 -.560E-02 0.459E+02 -.654E-05 -.475E+02 -.754E+02 -.394E-12 0.252E+02 0.294E+02 0.000E+00 0.223E+02 -.143E-02 -.205E-06 -.245E-03 -.459E+02 0.654E-05 0.475E+02 0.754E+02 0.358E-12 -.252E+02 -.294E+02 0.000E+00 -.223E+02 0.143E-02 0.205E-06 0.245E-03 -.732E+02 -.867E-05 -.262E+02 0.806E+02 -.186E-12 0.268E+02 -.763E+01 0.000E+00 -.511E+00 0.210E-02 0.739E-07 -.118E-02 0.732E+02 0.867E-05 0.262E+02 -.806E+02 -.119E-11 -.268E+02 0.763E+01 0.000E+00 0.511E+00 -.210E-02 -.739E-07 0.118E-02 0.216E+02 -.939E-06 -.950E+02 -.245E+02 -.369E-12 0.103E+03 0.296E+01 0.339E-20 -.788E+01 0.120E-04 0.948E-08 -.277E-03 -.216E+02 0.939E-06 0.950E+02 0.245E+02 -.394E-12 -.103E+03 -.296E+01 -.339E-20 0.788E+01 -.120E-04 -.948E-08 0.277E-03 -.520E+02 -.523E-06 -.439E+02 0.587E+02 0.650E-12 0.473E+02 -.665E+01 0.000E+00 -.335E+01 -.736E-03 -.705E-07 0.596E-03 0.520E+02 0.523E-06 0.439E+02 -.587E+02 -.666E-14 -.473E+02 0.665E+01 0.000E+00 0.335E+01 0.736E-03 0.705E-07 -.596E-03 0.530E+02 -.194E-05 -.834E+02 -.587E+02 0.156E-11 0.897E+02 0.581E+01 0.000E+00 -.610E+01 0.393E-03 -.709E-08 0.534E-03 -.530E+02 0.194E-05 0.834E+02 0.587E+02 0.108E-13 -.897E+02 -.581E+01 0.000E+00 0.610E+01 -.393E-03 0.709E-08 -.534E-03 -.337E+02 0.269E+02 -.486E+02 0.378E+02 -.288E+02 0.537E+02 -.417E+01 0.184E+01 -.512E+01 0.839E-03 -.496E-04 0.915E-03 0.337E+02 0.269E+02 0.486E+02 -.378E+02 -.288E+02 -.537E+02 0.417E+01 0.184E+01 0.512E+01 -.839E-03 -.497E-04 -.915E-03 0.337E+02 -.269E+02 0.486E+02 -.378E+02 0.288E+02 -.537E+02 0.417E+01 -.184E+01 0.512E+01 -.839E-03 0.496E-04 -.915E-03 -.337E+02 -.269E+02 -.486E+02 0.378E+02 0.288E+02 0.537E+02 -.417E+01 -.184E+01 -.512E+01 0.839E-03 0.497E-04 0.915E-03 0.404E+02 0.641E+02 0.203E+02 -.446E+02 -.703E+02 -.225E+02 0.412E+01 0.608E+01 0.215E+01 0.154E-02 0.117E-02 0.535E-03 -.404E+02 0.641E+02 -.203E+02 0.446E+02 -.703E+02 0.225E+02 -.412E+01 0.608E+01 -.215E+01 -.154E-02 0.117E-02 -.535E-03 -.404E+02 -.641E+02 -.203E+02 0.446E+02 0.703E+02 0.225E+02 -.412E+01 -.608E+01 -.215E+01 -.154E-02 -.117E-02 -.535E-03 0.404E+02 -.641E+02 0.203E+02 -.446E+02 0.703E+02 -.225E+02 0.412E+01 -.608E+01 0.215E+01 0.154E-02 -.117E-02 0.535E-03 -.571E+02 -.168E+02 0.559E+02 0.636E+02 0.159E+02 -.608E+02 -.641E+01 0.884E+00 0.485E+01 -.942E-05 0.103E-02 -.212E-03 0.571E+02 -.168E+02 -.559E+02 -.636E+02 0.159E+02 0.608E+02 0.641E+01 0.884E+00 -.485E+01 0.949E-05 0.103E-02 0.212E-03 0.571E+02 0.168E+02 -.559E+02 -.636E+02 -.159E+02 0.608E+02 0.641E+01 -.884E+00 -.485E+01 0.942E-05 -.103E-02 0.212E-03 -.571E+02 0.168E+02 0.559E+02 0.636E+02 -.159E+02 -.608E+02 -.641E+01 -.884E+00 0.485E+01 -.949E-05 -.103E-02 -.212E-03 -.332E+02 -.443E+02 -.230E+02 0.359E+02 0.476E+02 0.296E+02 -.277E+01 -.324E+01 -.660E+01 0.433E-03 0.720E-03 -.903E-03 0.332E+02 -.443E+02 0.230E+02 -.359E+02 0.476E+02 -.296E+02 0.277E+01 -.324E+01 0.660E+01 -.433E-03 0.720E-03 0.903E-03 0.332E+02 0.443E+02 0.230E+02 -.359E+02 -.476E+02 -.296E+02 0.277E+01 0.324E+01 0.660E+01 -.433E-03 -.720E-03 0.903E-03 -.332E+02 0.443E+02 -.230E+02 0.359E+02 -.476E+02 0.296E+02 -.277E+01 0.324E+01 -.660E+01 0.433E-03 -.720E-03 -.903E-03 -.558E+02 0.284E+02 0.601E+02 0.617E+02 -.295E+02 -.659E+02 -.581E+01 0.108E+01 0.584E+01 0.910E-03 0.145E-02 0.102E-02 0.558E+02 0.284E+02 -.601E+02 -.617E+02 -.295E+02 0.659E+02 0.581E+01 0.108E+01 -.584E+01 -.909E-03 0.145E-02 -.102E-02 0.558E+02 -.284E+02 -.601E+02 -.617E+02 0.295E+02 0.659E+02 0.581E+01 -.108E+01 -.584E+01 -.910E-03 -.145E-02 -.102E-02 -.558E+02 -.284E+02 0.601E+02 0.617E+02 0.295E+02 -.659E+02 -.581E+01 -.108E+01 0.584E+01 0.909E-03 -.145E-02 0.102E-02 -.250E+02 0.480E+02 -.254E+02 0.272E+02 -.520E+02 0.320E+02 -.201E+01 0.399E+01 -.656E+01 0.759E-03 0.171E-02 0.561E-03 0.250E+02 0.480E+02 0.254E+02 -.272E+02 -.520E+02 -.320E+02 0.201E+01 0.399E+01 0.656E+01 -.759E-03 0.171E-02 -.561E-03 0.250E+02 -.480E+02 0.254E+02 -.272E+02 0.520E+02 -.320E+02 0.201E+01 -.399E+01 0.656E+01 -.759E-03 -.171E-02 -.561E-03 -.250E+02 -.480E+02 -.254E+02 0.272E+02 0.520E+02 0.320E+02 -.201E+01 -.399E+01 -.656E+01 0.759E-03 -.171E-02 0.561E-03 -.506E+01 0.796E+02 0.220E-01 0.582E+01 -.871E+02 -.914E+00 -.807E+00 0.761E+01 0.918E+00 0.984E-03 0.509E-03 -.663E-03 0.506E+01 0.796E+02 -.220E-01 -.582E+01 -.871E+02 0.914E+00 0.807E+00 0.761E+01 -.918E+00 -.984E-03 0.509E-03 0.663E-03 0.506E+01 -.796E+02 -.220E-01 -.582E+01 0.871E+02 0.914E+00 0.807E+00 -.761E+01 -.918E+00 -.984E-03 -.509E-03 0.663E-03 -.506E+01 -.796E+02 0.220E-01 0.582E+01 0.871E+02 -.914E+00 -.807E+00 -.761E+01 0.918E+00 0.984E-03 -.509E-03 -.663E-03 0.470E+02 -.114E+02 0.188E+02 -.541E+02 0.132E+02 -.223E+02 0.702E+01 -.180E+01 0.346E+01 0.984E-03 0.110E-02 -.460E-03 -.470E+02 -.114E+02 -.188E+02 0.541E+02 0.132E+02 0.223E+02 -.702E+01 -.180E+01 -.346E+01 -.984E-03 0.110E-02 0.460E-03 -.470E+02 0.114E+02 -.188E+02 0.541E+02 -.132E+02 0.223E+02 -.702E+01 0.180E+01 -.346E+01 -.984E-03 -.110E-02 0.460E-03 0.470E+02 0.114E+02 0.188E+02 -.541E+02 -.132E+02 -.223E+02 0.702E+01 0.180E+01 0.346E+01 0.984E-03 -.110E-02 -.460E-03 -.579E+02 -.461E-05 0.156E+02 0.651E+02 -.443E-12 -.181E+02 -.713E+01 0.000E+00 0.242E+01 -.404E-03 -.167E-07 0.410E-03 0.579E+02 0.461E-05 -.156E+02 -.651E+02 0.375E-12 0.181E+02 0.713E+01 0.000E+00 -.242E+01 0.404E-03 0.167E-07 -.410E-03 0.120E+02 -.606E-07 -.775E+02 -.122E+02 -.216E-14 0.854E+02 0.166E+00 0.000E+00 -.800E+01 -.363E-03 -.263E-07 0.920E-03 -.120E+02 0.606E-07 0.775E+02 0.122E+02 -.301E-12 -.854E+02 -.166E+00 0.000E+00 0.800E+01 0.363E-03 0.263E-07 -.920E-03 ----------------------------------------------------------------------------------------------- -.206E-10 -.143E-09 -.288E-09 -.258E-12 0.461E-13 0.497E-12 -.213E-13 0.000E+00 0.320E-13 -.109E-10 0.293E-11 0.113E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44717 0.00000 3.90994 -0.050037 -0.000000 -0.018077 5.39410 0.00000 5.32145 0.050037 -0.000000 0.018077 2.83883 0.00000 8.59559 0.049071 -0.000000 0.017153 16.00244 0.00000 0.63580 -0.049071 -0.000000 -0.017153 22.88162 4.89639 7.71239 -0.038498 0.014947 0.001468 15.72357 4.89639 1.28984 0.038498 0.014947 -0.001468 5.84161 3.06545 1.40442 0.038498 -0.014947 -0.001468 12.99966 3.06545 7.82697 -0.038498 -0.014947 0.001468 9.42064 0.00000 4.61569 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.47966 3.98092 4.67298 -0.000000 -0.000000 -0.000000 14.36162 3.98092 4.55841 -0.000000 -0.000000 -0.000000 19.57108 4.01422 2.15068 0.004200 0.003099 -0.088867 19.03411 4.01422 6.85155 -0.004200 0.003099 0.088867 9.15216 3.94762 6.96613 -0.004200 -0.003099 0.088867 9.68912 3.94762 2.26526 0.004200 -0.003099 -0.088867 21.22377 5.26151 4.65343 -0.046469 0.021504 -0.023313 17.38142 5.26151 4.34880 0.046469 0.021504 0.023313 7.49947 2.70033 4.46338 0.046469 -0.021504 0.023313 11.34181 2.70033 4.76801 -0.046469 -0.021504 -0.023313 16.93734 2.73550 9.16799 0.121710 -0.056907 0.034284 21.66785 2.73550 -0.16576 -0.121710 -0.056907 -0.034284 11.78590 5.22634 -0.05118 -0.121710 0.056907 -0.034284 7.05538 5.22634 9.28257 0.121710 0.056907 0.034284 3.86174 0.00000 2.36472 0.073731 -0.000000 0.085266 14.97953 0.00000 6.86667 -0.073731 -0.000000 -0.085266 2.10089 0.00000 5.49823 0.012773 -0.000000 0.014631 16.74039 0.00000 3.73316 -0.012773 -0.000000 -0.014631 23.31087 6.17143 1.05807 -0.012261 0.013773 -0.011293 15.29433 6.17143 7.94417 0.012261 0.013773 0.011293 5.41237 1.79041 8.05874 0.012261 -0.013773 0.011293 13.42891 1.79041 1.17264 -0.012261 -0.013773 -0.011293 20.30279 3.86683 8.43391 0.034581 -0.057249 0.056850 18.30240 3.86683 0.56832 -0.034581 -0.057249 -0.056850 8.42044 4.09500 0.68290 -0.034581 0.057249 -0.056850 10.42084 4.09500 8.54849 0.034581 0.057249 0.056850 20.85113 4.14874 3.75379 -0.018991 -0.002867 0.061621 17.75407 4.14874 5.24844 0.018991 -0.002867 -0.061621 7.87211 3.81310 5.36302 0.018991 0.002867 -0.061621 10.96917 3.81310 3.86837 -0.018991 0.002867 0.061621 20.60867 5.08256 5.97994 -0.033778 -0.072382 0.034297 17.99652 5.08256 3.02229 0.033778 -0.072382 -0.034297 8.11457 2.87928 3.13687 0.033778 0.072382 -0.034297 10.72671 2.87928 6.09452 -0.033778 0.072382 0.034297 20.78682 6.56167 4.04563 -0.023266 0.095959 -0.071583 17.81837 6.56167 4.95661 0.023266 0.095959 0.071583 7.93642 1.40017 5.07118 0.023266 -0.095959 0.071583 10.90486 1.40017 4.16021 -0.023266 -0.095959 -0.071583 20.20998 1.44803 8.69557 0.054985 0.147522 0.082065 18.39522 1.44803 0.30666 -0.054985 0.147522 -0.082065 8.51326 6.51380 0.42124 -0.054985 -0.147522 -0.082065 10.32802 6.51380 8.81015 0.054985 -0.147522 0.082065 21.12482 2.93415 1.20849 0.034937 -0.044829 -0.083429 17.48037 2.93415 7.79374 -0.034937 -0.044829 0.083429 7.59842 5.02769 7.90832 -0.034937 0.044829 0.083429 11.24286 5.02769 1.32307 0.034937 0.044829 -0.083429 22.70490 5.34162 4.79792 0.064130 -0.015904 -0.016868 15.90029 5.34162 4.20431 -0.064130 -0.015904 0.016868 6.01833 2.62021 4.31889 -0.064130 0.015904 0.016868 12.82294 2.62021 4.91250 0.064130 0.015904 -0.016868 3.37004 2.65095 0.08884 0.047137 0.031200 -0.033545 15.47124 2.65095 9.14255 -0.047137 0.031200 0.033545 25.35320 5.31089 9.02797 -0.047137 -0.031200 0.033545 13.25200 5.31089 -0.02574 0.047137 -0.031200 -0.033545 0.78370 0.00000 1.90036 0.277592 -0.000000 0.086575 18.05758 0.00000 7.33103 -0.277592 -0.000000 -0.086575 9.94105 0.00000 6.55709 -0.020295 -0.000000 0.014828 8.90023 0.00000 2.67430 0.020295 -0.000000 -0.014828 3.55682 2.67971 5.98424 0.069426 0.078418 0.103136 15.28445 2.67971 3.24715 -0.069426 0.078418 -0.103136 25.16641 5.28212 3.13257 -0.069426 -0.078418 -0.103136 13.43878 5.28212 5.86966 0.069426 -0.078418 0.103136 20.30837 5.81808 1.42281 0.014037 -0.037024 -0.062793 18.29682 5.81808 7.57942 -0.014037 -0.037024 0.062793 8.41486 2.14376 7.69400 -0.014037 0.037024 0.062793 10.42642 2.14376 1.53739 0.014037 0.037024 -0.062793 19.55008 2.15571 6.06153 0.104164 0.059074 -0.013653 19.05511 2.15571 2.94070 -0.104164 0.059074 0.013653 9.17316 5.80613 3.05528 -0.104164 -0.059074 0.013653 9.66812 5.80613 6.17611 0.104164 -0.059074 -0.013653 3.58166 2.99808 3.11080 0.075865 -0.074245 0.025411 15.25962 2.99808 6.12059 -0.075865 -0.074245 -0.025411 25.14158 4.96376 6.00601 -0.075865 0.074245 -0.025411 13.46362 4.96376 2.99622 0.075865 0.074245 0.025411 12.18421 0.00000 7.94565 -0.034787 -0.000000 0.069253 6.65707 0.00000 1.28574 0.034787 -0.000000 -0.069253 1.77350 0.00000 1.98169 -0.230845 -0.000000 0.064081 17.06778 0.00000 7.24970 0.230845 -0.000000 -0.064081 0.44953 0.00000 2.81487 0.032282 -0.000000 -0.035905 18.39175 0.00000 6.41652 -0.032282 -0.000000 0.035905 10.82517 0.00000 7.01878 -0.011685 -0.000000 0.028636 8.01611 0.00000 2.21261 0.011685 -0.000000 -0.028636 9.27580 0.00000 7.26549 0.124754 -0.000000 0.072783 9.56548 0.00000 1.96589 -0.124754 -0.000000 -0.072783 4.16649 2.38311 6.73323 -0.055726 -0.003655 -0.047529 14.67479 2.38311 2.49816 0.055726 -0.003655 0.047529 24.55675 5.57873 2.38358 0.055726 0.003655 0.047529 14.04845 5.57873 6.61865 -0.055726 0.003655 -0.047529 3.03822 1.87867 5.71734 -0.066385 -0.001089 -0.018402 15.80306 1.87867 3.51405 0.066385 -0.001089 0.018402 25.68502 6.08317 3.39947 0.066385 0.001089 0.018402 12.92018 6.08317 5.60277 -0.066385 0.001089 -0.018402 21.09987 5.71134 0.84943 0.027539 -0.017112 -0.013555 17.50533 5.71134 8.15280 -0.027539 -0.017112 0.013555 7.62337 2.25049 8.26738 -0.027539 0.017112 0.013555 11.21791 2.25049 0.96401 0.027539 0.017112 -0.013555 20.67596 6.22109 2.24733 -0.100042 0.056267 0.004827 17.92923 6.22109 6.75490 0.100042 0.056267 -0.004827 8.04727 1.74075 6.86948 0.100042 -0.056267 -0.004827 10.79401 1.74075 2.36191 -0.100042 -0.056267 0.004827 20.25038 2.02460 5.39290 0.008647 -0.003627 0.027660 18.35481 2.02460 3.60933 -0.008647 -0.003627 -0.027660 8.47285 5.93724 3.72391 -0.008647 0.003627 -0.027660 10.36842 5.93724 5.50748 0.008647 0.003627 0.027660 19.82533 1.65500 6.86690 0.098987 -0.009085 0.011046 18.77986 1.65500 2.13533 -0.098987 -0.009085 -0.011046 8.89790 6.30684 2.24991 -0.098987 0.009085 -0.011046 9.94338 6.30684 6.98148 0.098987 0.009085 0.011046 3.67801 2.01976 2.98826 -0.017498 0.057412 0.036314 15.16327 2.01976 6.24313 0.017498 0.057412 -0.036314 25.04522 5.94208 6.12855 0.017498 -0.057412 -0.036314 13.55997 5.94208 2.87368 -0.017498 -0.057412 0.036314 22.48282 3.20592 2.45409 -0.053208 0.027121 -0.055853 16.12237 3.20592 6.54814 0.053208 0.027121 0.055853 6.24041 4.75591 6.66272 0.053208 -0.027121 0.055853 12.60086 4.75591 2.56867 -0.053208 -0.027121 -0.055853 13.13068 0.00000 7.65122 0.011744 -0.000000 -0.052824 5.71060 0.00000 1.58017 -0.011744 -0.000000 0.052824 12.18852 0.00000 8.93086 -0.077256 -0.000000 -0.145515 6.65276 0.00000 0.30053 0.077256 -0.000000 0.145515 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9218602197 eV energy without entropy= -688.9218602197 energy(sigma->0) = -688.92186022 d Force = 0.6516638E-02[-0.140E-03, 0.132E-01] d Energy = 0.6721823E-02-0.205E-03 d Force = 0.3440109E+01[ 0.345E+01, 0.343E+01] d Ewald = 0.3562040E+01-0.122E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1375495E-01 (-0.3928344E+00) number of electron 559.9999998 magnetization augmentation part 35.1208731 magnetization free energy = -0.676198758545E+03 energy without entropy= -0.676198758545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6582442E-02 (-0.8160415E-02) number of electron 559.9999998 magnetization augmentation part 35.1157633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0572 1.0572 free energy = -0.676205340987E+03 energy without entropy= -0.676205340987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.5325680E-03 (-0.1844731E-03) number of electron 559.9999998 magnetization augmentation part 35.1141402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4582 1.0467 1.8698 free energy = -0.676204808419E+03 energy without entropy= -0.676204808419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.3233162E-04 (-0.1131024E-03) number of electron 559.9999998 magnetization augmentation part 35.1149053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4184 2.2092 1.0229 1.0229 free energy = -0.676204776088E+03 energy without entropy= -0.676204776088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.6870316E-05 (-0.1664475E-04) number of electron 559.9999998 magnetization augmentation part 35.1153652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 2.4224 1.1269 1.1269 0.8369 free energy = -0.676204782958E+03 energy without entropy= -0.676204782958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1349938E-05 (-0.3699036E-05) number of electron 559.9999998 magnetization augmentation part 35.1153652 magnetization free energy = -0.676204784308E+03 energy without entropy= -0.676204784308E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3476 2 -35.3476 3 -34.9695 4 -34.9695 5 -34.8425 6 -34.8425 7 -34.8425 8 -34.8425 9 -38.8445 10 -38.9146 11 -38.8279 12 -38.8279 13 -38.8676 14 -38.8676 15 -38.8676 16 -38.8676 17 -95.0023 18 -95.0023 19 -95.0023 20 -95.0023 21 -94.7441 22 -94.7441 23 -94.7441 24 -94.7441 25 -93.7195 26 -93.7195 27 -93.2627 28 -93.2627 29 -93.0521 30 -93.0521 31 -93.0521 32 -93.0521 33 -74.3253 34 -74.3253 35 -74.3253 36 -74.3253 37 -74.5157 38 -74.5157 39 -74.5157 40 -74.5157 41 -74.5072 42 -74.5072 43 -74.5072 44 -74.5072 45 -74.6738 46 -74.6738 47 -74.6738 48 -74.6738 49 -74.4920 50 -74.4920 51 -74.4920 52 -74.4920 53 -74.3851 54 -74.3851 55 -74.3851 56 -74.3851 57 -74.6008 58 -74.6008 59 -74.6008 60 -74.6008 61 -74.0648 62 -74.0648 63 -74.0648 64 -74.0648 65 -74.9841 66 -74.9841 67 -74.6052 68 -74.6052 69 -74.8838 70 -74.8838 71 -74.8838 72 -74.8838 73 -74.8268 74 -74.8268 75 -74.8268 76 -74.8268 77 -75.1161 78 -75.1161 79 -75.1161 80 -75.1161 81 -74.9416 82 -74.9416 83 -74.9416 84 -74.9416 85 -74.7538 86 -74.7538 87 -38.3860 88 -38.3860 89 -38.8546 90 -38.8546 91 -37.7879 92 -37.7879 93 -38.6579 94 -38.6579 95 -37.9978 96 -37.9978 97 -37.9978 98 -37.9978 99 -38.3726 100 -38.3726 101 -38.3726 102 -38.3726 103 -38.3365 104 -38.3365 105 -38.3365 106 -38.3365 107 -38.3949 108 -38.3948 109 -38.3949 110 -38.3948 111 -38.8292 112 -38.8293 113 -38.8292 114 -38.8293 115 -38.5665 116 -38.5665 117 -38.5665 118 -38.5665 119 -38.4614 120 -38.4614 121 -38.4614 122 -38.4614 123 -38.2647 124 -38.2646 125 -38.2647 126 -38.2646 127 -38.3106 128 -38.3106 129 -38.3649 130 -38.3649 E-fermi : -0.0591 XC(G=0): -8.6710 alpha+bet : -7.9214 Fermi energy: -0.0591263245 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0695 2.00000 2 -28.0695 2.00000 3 -27.7084 2.00000 4 -27.7083 2.00000 5 -27.5795 2.00000 6 -27.5794 2.00000 7 -27.5708 2.00000 8 -27.5708 2.00000 9 -23.4872 2.00000 10 -23.4771 2.00000 11 -23.4292 2.00000 12 -23.4253 2.00000 13 -23.1446 2.00000 14 -23.1390 2.00000 15 -23.0751 2.00000 16 -23.0703 2.00000 17 -19.9271 2.00000 18 -19.8793 2.00000 19 -19.8552 2.00000 20 -19.8081 2.00000 21 -19.7475 2.00000 22 -19.7191 2.00000 23 -19.7147 2.00000 24 -19.7063 2.00000 25 -19.6478 2.00000 26 -19.6384 2.00000 27 -19.6280 2.00000 28 -19.6136 2.00000 29 -19.6121 2.00000 30 -19.5809 2.00000 31 -19.5142 2.00000 32 -19.5095 2.00000 33 -19.4907 2.00000 34 -19.4890 2.00000 35 -19.4574 2.00000 36 -19.4510 2.00000 37 -19.3054 2.00000 38 -19.2719 2.00000 39 -19.2366 2.00000 40 -19.2307 2.00000 41 -19.2217 2.00000 42 -19.2210 2.00000 43 -19.2090 2.00000 44 -19.1966 2.00000 45 -19.1904 2.00000 46 -19.1520 2.00000 47 -19.1315 2.00000 48 -19.0953 2.00000 49 -19.0718 2.00000 50 -19.0701 2.00000 51 -18.9955 2.00000 52 -18.9659 2.00000 53 -18.9610 2.00000 54 -18.9601 2.00000 55 -18.9080 2.00000 56 -18.8983 2.00000 57 -18.8949 2.00000 58 -18.8946 2.00000 59 -18.8523 2.00000 60 -18.8310 2.00000 61 -18.7866 2.00000 62 -18.7592 2.00000 63 -13.3919 2.00000 64 -13.3902 2.00000 65 -12.8659 2.00000 66 -12.8621 2.00000 67 -12.8048 2.00000 68 -12.8048 2.00000 69 -12.6869 2.00000 70 -12.6820 2.00000 71 -11.5831 2.00000 72 -11.5828 2.00000 73 -11.5726 2.00000 74 -11.5709 2.00000 75 -11.5390 2.00000 76 -11.5390 2.00000 77 -11.2370 2.00000 78 -11.2357 2.00000 79 -11.2211 2.00000 80 -11.2151 2.00000 81 -11.2040 2.00000 82 -11.2036 2.00000 83 -11.1728 2.00000 84 -11.1651 2.00000 85 -11.1285 2.00000 86 -11.1232 2.00000 87 -11.0997 2.00000 88 -11.0949 2.00000 89 -11.0739 2.00000 90 -11.0694 2.00000 91 -11.0691 2.00000 92 -11.0665 2.00000 93 -11.0518 2.00000 94 -11.0509 2.00000 95 -9.4751 2.00000 96 -9.3098 2.00000 97 -9.2919 2.00000 98 -9.1435 2.00000 99 -9.1051 2.00000 100 -8.8981 2.00000 101 -8.8713 2.00000 102 -8.7182 2.00000 103 -7.9960 2.00000 104 -7.8289 2.00000 105 -7.7862 2.00000 106 -7.7148 2.00000 107 -7.6718 2.00000 108 -7.6614 2.00000 109 -7.5905 2.00000 110 -7.5602 2.00000 111 -7.4953 2.00000 112 -7.4530 2.00000 113 -7.4429 2.00000 114 -7.4340 2.00000 115 -7.4147 2.00000 116 -7.3722 2.00000 117 -7.3490 2.00000 118 -7.3325 2.00000 119 -7.3270 2.00000 120 -7.2778 2.00000 121 -7.2687 2.00000 122 -7.2676 2.00000 123 -7.2001 2.00000 124 -7.1087 2.00000 125 -7.0423 2.00000 126 -7.0332 2.00000 127 -6.9847 2.00000 128 -6.8817 2.00000 129 -6.8069 2.00000 130 -6.7809 2.00000 131 -6.6644 2.00000 132 -6.6607 2.00000 133 -6.6543 2.00000 134 -6.6051 2.00000 135 -6.5901 2.00000 136 -6.5035 2.00000 137 -6.4157 2.00000 138 -6.4075 2.00000 139 -6.3643 2.00000 140 -6.2634 2.00000 141 -6.2535 2.00000 142 -6.2305 2.00000 143 -6.1053 2.00000 144 -6.0921 2.00000 145 -5.9775 2.00000 146 -5.9718 2.00000 147 -5.7687 2.00000 148 -5.7249 2.00000 149 -5.3078 2.00000 150 -5.2729 2.00000 151 -5.0532 2.00000 152 -4.9949 2.00000 153 -4.9004 2.00000 154 -4.8960 2.00000 155 -4.8655 2.00000 156 -4.7941 2.00000 157 -4.7848 2.00000 158 -4.6638 2.00000 159 -4.5368 2.00000 160 -4.5103 2.00000 161 -4.4899 2.00000 162 -4.4535 2.00000 163 -4.3658 2.00000 164 -4.3630 2.00000 165 -4.3392 2.00000 166 -4.3023 2.00000 167 -4.1817 2.00000 168 -4.1811 2.00000 169 -3.7840 2.00000 170 -3.7595 2.00000 171 -3.7366 2.00000 172 -3.6674 2.00000 173 -3.6495 2.00000 174 -3.6103 2.00000 175 -3.5529 2.00000 176 -3.5190 2.00000 177 -3.4985 2.00000 178 -3.4798 2.00000 179 -3.4366 2.00000 180 -3.3702 2.00000 181 -3.3107 2.00000 182 -3.3016 2.00000 183 -3.2893 2.00000 184 -3.2865 2.00000 185 -3.2126 2.00000 186 -3.2090 2.00000 187 -3.1961 2.00000 188 -3.1605 2.00000 189 -3.1587 2.00000 190 -3.1295 2.00000 191 -3.0657 2.00000 192 -2.9909 2.00000 193 -2.9781 2.00000 194 -2.9492 2.00000 195 -2.9257 2.00000 196 -2.8669 2.00000 197 -2.8555 2.00000 198 -2.8389 2.00000 199 -2.8333 2.00000 200 -2.7954 2.00000 201 -2.7847 2.00000 202 -2.7163 2.00000 203 -2.6301 2.00000 204 -2.6179 2.00000 205 -2.5890 2.00000 206 -2.5731 2.00000 207 -2.5541 2.00000 208 -2.5315 2.00000 209 -2.4018 2.00000 210 -2.3862 2.00000 211 -2.2851 2.00000 212 -2.2464 2.00000 213 -2.2446 2.00000 214 -2.2338 2.00000 215 -2.1715 2.00000 216 -2.1687 2.00000 217 -2.1546 2.00000 218 -2.1289 2.00000 219 -2.0692 2.00000 220 -2.0142 2.00000 221 -1.9895 2.00000 222 -1.8851 2.00000 223 -1.8704 2.00000 224 -1.8490 2.00000 225 -1.7404 2.00000 226 -1.7393 2.00000 227 -1.7123 2.00000 228 -1.6689 2.00000 229 -1.5583 2.00000 230 -1.5459 2.00000 231 -1.5164 2.00000 232 -1.5147 2.00000 233 -1.4707 2.00000 234 -1.4668 2.00000 235 -1.3781 2.00000 236 -1.3379 2.00000 237 -1.2988 2.00000 238 -1.2773 2.00000 239 -1.2226 2.00000 240 -1.2029 2.00000 241 -1.1973 2.00000 242 -1.1834 2.00000 243 -1.1794 2.00000 244 -1.1545 2.00000 245 -1.1535 2.00000 246 -1.1119 2.00000 247 -1.1067 2.00000 248 -1.0804 2.00000 249 -1.0529 2.00000 250 -1.0525 2.00000 251 -1.0444 2.00000 252 -1.0119 2.00000 253 -0.9701 2.00000 254 -0.9635 2.00000 255 -0.9563 2.00000 256 -0.9456 2.00000 257 -0.9332 2.00000 258 -0.9078 2.00000 259 -0.9071 2.00000 260 -0.8863 2.00000 261 -0.8672 2.00000 262 -0.8649 2.00000 263 -0.8237 2.00000 264 -0.8208 2.00000 265 -0.8164 2.00000 266 -0.7889 2.00000 267 -0.7550 2.00000 268 -0.7392 2.00000 269 -0.7333 2.00000 270 -0.7286 2.00000 271 -0.6722 2.00000 272 -0.6592 2.00000 273 -0.6365 2.00000 274 -0.6322 2.00000 275 -0.5874 2.00000 276 -0.5831 2.00000 277 -0.5589 2.00000 278 -0.5283 2.00000 279 -0.3304 2.00000 280 -0.3222 2.00000 281 4.6935 0.00000 282 5.8507 0.00000 283 6.0626 0.00000 284 6.3564 0.00000 285 6.4703 0.00000 286 6.6097 0.00000 287 6.7023 0.00000 288 6.7076 0.00000 289 6.8699 0.00000 290 6.9613 0.00000 291 7.0701 0.00000 292 7.1247 0.00000 293 7.1261 0.00000 294 7.2267 0.00000 295 7.2861 0.00000 296 7.2967 0.00000 297 7.3549 0.00000 298 7.4679 0.00000 299 7.5168 0.00000 300 7.6311 0.00000 301 7.6829 0.00000 302 7.6967 0.00000 303 7.7421 0.00000 304 7.7563 0.00000 305 7.7950 0.00000 306 7.8583 0.00000 307 7.8868 0.00000 308 7.9017 0.00000 309 7.9392 0.00000 310 7.9831 0.00000 311 8.0236 0.00000 312 8.0417 0.00000 313 8.0813 0.00000 314 8.1240 0.00000 315 8.1517 0.00000 316 8.1596 0.00000 317 8.1605 0.00000 318 8.2021 0.00000 319 8.2164 0.00000 320 8.2411 0.00000 321 8.2597 0.00000 322 8.3248 0.00000 323 8.3249 0.00000 324 8.3980 0.00000 325 8.4490 0.00000 326 8.4605 0.00000 327 8.5095 0.00000 328 8.5419 0.00000 329 8.5836 0.00000 330 8.6251 0.00000 331 8.6262 0.00000 332 8.6702 0.00000 333 8.6745 0.00000 334 8.7016 0.00000 335 8.7515 0.00000 336 8.7577 0.00000 337 8.7990 0.00000 338 8.8295 0.00000 339 8.8604 0.00000 340 8.8696 0.00000 341 8.8877 0.00000 342 8.9277 0.00000 343 8.9649 0.00000 344 9.0057 0.00000 345 9.0398 0.00000 346 9.0402 0.00000 347 9.0847 0.00000 348 9.1041 0.00000 349 9.1335 0.00000 350 9.1733 0.00000 351 9.2152 0.00000 352 9.2859 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0695 2.00000 2 -28.0695 2.00000 3 -27.7084 2.00000 4 -27.7084 2.00000 5 -27.5794 2.00000 6 -27.5794 2.00000 7 -27.5708 2.00000 8 -27.5708 2.00000 9 -23.4864 2.00000 10 -23.4780 2.00000 11 -23.4300 2.00000 12 -23.4245 2.00000 13 -23.1452 2.00000 14 -23.1384 2.00000 15 -23.0745 2.00000 16 -23.0710 2.00000 17 -19.9270 2.00000 18 -19.8786 2.00000 19 -19.8555 2.00000 20 -19.8105 2.00000 21 -19.7395 2.00000 22 -19.7253 2.00000 23 -19.7100 2.00000 24 -19.7080 2.00000 25 -19.6523 2.00000 26 -19.6439 2.00000 27 -19.6239 2.00000 28 -19.6192 2.00000 29 -19.6071 2.00000 30 -19.5775 2.00000 31 -19.5146 2.00000 32 -19.5082 2.00000 33 -19.4904 2.00000 34 -19.4899 2.00000 35 -19.4542 2.00000 36 -19.4540 2.00000 37 -19.3034 2.00000 38 -19.2733 2.00000 39 -19.2383 2.00000 40 -19.2278 2.00000 41 -19.2242 2.00000 42 -19.2240 2.00000 43 -19.2097 2.00000 44 -19.1983 2.00000 45 -19.1929 2.00000 46 -19.1481 2.00000 47 -19.1226 2.00000 48 -19.0905 2.00000 49 -19.0807 2.00000 50 -19.0711 2.00000 51 -18.9951 2.00000 52 -18.9663 2.00000 53 -18.9618 2.00000 54 -18.9600 2.00000 55 -18.9088 2.00000 56 -18.8976 2.00000 57 -18.8953 2.00000 58 -18.8935 2.00000 59 -18.8528 2.00000 60 -18.8305 2.00000 61 -18.7863 2.00000 62 -18.7597 2.00000 63 -13.3911 2.00000 64 -13.3910 2.00000 65 -12.8645 2.00000 66 -12.8635 2.00000 67 -12.8051 2.00000 68 -12.8046 2.00000 69 -12.6845 2.00000 70 -12.6841 2.00000 71 -11.5832 2.00000 72 -11.5829 2.00000 73 -11.5721 2.00000 74 -11.5714 2.00000 75 -11.5391 2.00000 76 -11.5389 2.00000 77 -11.2364 2.00000 78 -11.2363 2.00000 79 -11.2194 2.00000 80 -11.2188 2.00000 81 -11.2034 2.00000 82 -11.2028 2.00000 83 -11.1690 2.00000 84 -11.1689 2.00000 85 -11.1259 2.00000 86 -11.1258 2.00000 87 -11.0972 2.00000 88 -11.0971 2.00000 89 -11.0725 2.00000 90 -11.0723 2.00000 91 -11.0673 2.00000 92 -11.0671 2.00000 93 -11.0514 2.00000 94 -11.0514 2.00000 95 -9.4604 2.00000 96 -9.3535 2.00000 97 -9.2697 2.00000 98 -9.1527 2.00000 99 -9.0546 2.00000 100 -8.9658 2.00000 101 -8.8269 2.00000 102 -8.7318 2.00000 103 -7.9849 2.00000 104 -7.8299 2.00000 105 -7.8279 2.00000 106 -7.6804 2.00000 107 -7.6759 2.00000 108 -7.6504 2.00000 109 -7.5808 2.00000 110 -7.5759 2.00000 111 -7.4766 2.00000 112 -7.4607 2.00000 113 -7.4351 2.00000 114 -7.4216 2.00000 115 -7.3996 2.00000 116 -7.3989 2.00000 117 -7.3589 2.00000 118 -7.3377 2.00000 119 -7.3140 2.00000 120 -7.3101 2.00000 121 -7.2508 2.00000 122 -7.2422 2.00000 123 -7.1898 2.00000 124 -7.1222 2.00000 125 -7.0511 2.00000 126 -7.0335 2.00000 127 -6.9949 2.00000 128 -6.9610 2.00000 129 -6.7613 2.00000 130 -6.7433 2.00000 131 -6.7008 2.00000 132 -6.6640 2.00000 133 -6.6208 2.00000 134 -6.6184 2.00000 135 -6.5575 2.00000 136 -6.5008 2.00000 137 -6.4438 2.00000 138 -6.4212 2.00000 139 -6.3477 2.00000 140 -6.2710 2.00000 141 -6.2508 2.00000 142 -6.2331 2.00000 143 -6.0988 2.00000 144 -6.0959 2.00000 145 -5.9808 2.00000 146 -5.9664 2.00000 147 -5.7565 2.00000 148 -5.7366 2.00000 149 -5.2942 2.00000 150 -5.2832 2.00000 151 -5.0728 2.00000 152 -4.9903 2.00000 153 -4.9073 2.00000 154 -4.8775 2.00000 155 -4.8386 2.00000 156 -4.8168 2.00000 157 -4.7380 2.00000 158 -4.7142 2.00000 159 -4.5359 2.00000 160 -4.5298 2.00000 161 -4.4481 2.00000 162 -4.4362 2.00000 163 -4.3827 2.00000 164 -4.3681 2.00000 165 -4.3302 2.00000 166 -4.3289 2.00000 167 -4.1904 2.00000 168 -4.1787 2.00000 169 -3.7931 2.00000 170 -3.7764 2.00000 171 -3.7114 2.00000 172 -3.6706 2.00000 173 -3.6457 2.00000 174 -3.5855 2.00000 175 -3.5833 2.00000 176 -3.5468 2.00000 177 -3.4884 2.00000 178 -3.4787 2.00000 179 -3.4135 2.00000 180 -3.4054 2.00000 181 -3.3112 2.00000 182 -3.2909 2.00000 183 -3.2798 2.00000 184 -3.2668 2.00000 185 -3.2173 2.00000 186 -3.1939 2.00000 187 -3.1923 2.00000 188 -3.1813 2.00000 189 -3.1555 2.00000 190 -3.1258 2.00000 191 -3.0706 2.00000 192 -2.9798 2.00000 193 -2.9795 2.00000 194 -2.9341 2.00000 195 -2.9259 2.00000 196 -2.8998 2.00000 197 -2.8918 2.00000 198 -2.8439 2.00000 199 -2.8143 2.00000 200 -2.7804 2.00000 201 -2.7438 2.00000 202 -2.7305 2.00000 203 -2.6213 2.00000 204 -2.6089 2.00000 205 -2.5913 2.00000 206 -2.5801 2.00000 207 -2.5480 2.00000 208 -2.5340 2.00000 209 -2.4113 2.00000 210 -2.3801 2.00000 211 -2.2743 2.00000 212 -2.2707 2.00000 213 -2.2203 2.00000 214 -2.2106 2.00000 215 -2.1905 2.00000 216 -2.1704 2.00000 217 -2.1643 2.00000 218 -2.1234 2.00000 219 -2.0995 2.00000 220 -2.0389 2.00000 221 -1.9327 2.00000 222 -1.8837 2.00000 223 -1.8735 2.00000 224 -1.8616 2.00000 225 -1.7459 2.00000 226 -1.7441 2.00000 227 -1.7018 2.00000 228 -1.6891 2.00000 229 -1.5533 2.00000 230 -1.5511 2.00000 231 -1.5113 2.00000 232 -1.4966 2.00000 233 -1.4898 2.00000 234 -1.4317 2.00000 235 -1.3698 2.00000 236 -1.3629 2.00000 237 -1.3027 2.00000 238 -1.2564 2.00000 239 -1.2132 2.00000 240 -1.2105 2.00000 241 -1.2067 2.00000 242 -1.1900 2.00000 243 -1.1632 2.00000 244 -1.1589 2.00000 245 -1.1470 2.00000 246 -1.1262 2.00000 247 -1.1105 2.00000 248 -1.1072 2.00000 249 -1.0470 2.00000 250 -1.0363 2.00000 251 -1.0211 2.00000 252 -1.0181 2.00000 253 -0.9931 2.00000 254 -0.9871 2.00000 255 -0.9571 2.00000 256 -0.9463 2.00000 257 -0.9318 2.00000 258 -0.9168 2.00000 259 -0.9138 2.00000 260 -0.8689 2.00000 261 -0.8607 2.00000 262 -0.8466 2.00000 263 -0.8183 2.00000 264 -0.8134 2.00000 265 -0.7978 2.00000 266 -0.7854 2.00000 267 -0.7773 2.00000 268 -0.7493 2.00000 269 -0.7400 2.00000 270 -0.7253 2.00000 271 -0.6945 2.00000 272 -0.6595 2.00000 273 -0.6511 2.00000 274 -0.6311 2.00000 275 -0.5904 2.00000 276 -0.5543 2.00000 277 -0.5518 2.00000 278 -0.5247 2.00000 279 -0.3380 2.00000 280 -0.3313 2.00000 281 5.0723 0.00000 282 5.1987 0.00000 283 6.1555 0.00000 284 6.2412 0.00000 285 6.5410 0.00000 286 6.6699 0.00000 287 6.6867 0.00000 288 6.7186 0.00000 289 6.9261 0.00000 290 6.9768 0.00000 291 7.1644 0.00000 292 7.1863 0.00000 293 7.2652 0.00000 294 7.2780 0.00000 295 7.3209 0.00000 296 7.3255 0.00000 297 7.4002 0.00000 298 7.5174 0.00000 299 7.5433 0.00000 300 7.5764 0.00000 301 7.6585 0.00000 302 7.6738 0.00000 303 7.7026 0.00000 304 7.7491 0.00000 305 7.7598 0.00000 306 7.8288 0.00000 307 7.8825 0.00000 308 7.8995 0.00000 309 7.8996 0.00000 310 7.9404 0.00000 311 7.9465 0.00000 312 8.0124 0.00000 313 8.0546 0.00000 314 8.1030 0.00000 315 8.1069 0.00000 316 8.1342 0.00000 317 8.1639 0.00000 318 8.1818 0.00000 319 8.2486 0.00000 320 8.2541 0.00000 321 8.3123 0.00000 322 8.3413 0.00000 323 8.3710 0.00000 324 8.4124 0.00000 325 8.4332 0.00000 326 8.4859 0.00000 327 8.4984 0.00000 328 8.5069 0.00000 329 8.5320 0.00000 330 8.5642 0.00000 331 8.6008 0.00000 332 8.6446 0.00000 333 8.6562 0.00000 334 8.6652 0.00000 335 8.7196 0.00000 336 8.7550 0.00000 337 8.7630 0.00000 338 8.8220 0.00000 339 8.8749 0.00000 340 8.8887 0.00000 341 8.9367 0.00000 342 8.9563 0.00000 343 8.9671 0.00000 344 9.0106 0.00000 345 9.0126 0.00000 346 9.0557 0.00000 347 9.1015 0.00000 348 9.1624 0.00000 349 9.1846 0.00000 350 9.2031 0.00000 351 9.2200 0.00000 352 9.2292 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0695 2.00000 2 -28.0695 2.00000 3 -27.7084 2.00000 4 -27.7083 2.00000 5 -27.5795 2.00000 6 -27.5794 2.00000 7 -27.5709 2.00000 8 -27.5708 2.00000 9 -23.4855 2.00000 10 -23.4788 2.00000 11 -23.4310 2.00000 12 -23.4236 2.00000 13 -23.1458 2.00000 14 -23.1378 2.00000 15 -23.0739 2.00000 16 -23.0716 2.00000 17 -19.9274 2.00000 18 -19.8793 2.00000 19 -19.8552 2.00000 20 -19.8078 2.00000 21 -19.7263 2.00000 22 -19.7252 2.00000 23 -19.7247 2.00000 24 -19.7123 2.00000 25 -19.6498 2.00000 26 -19.6489 2.00000 27 -19.6172 2.00000 28 -19.6140 2.00000 29 -19.6122 2.00000 30 -19.5801 2.00000 31 -19.5143 2.00000 32 -19.5069 2.00000 33 -19.4922 2.00000 34 -19.4886 2.00000 35 -19.4549 2.00000 36 -19.4534 2.00000 37 -19.2992 2.00000 38 -19.2752 2.00000 39 -19.2427 2.00000 40 -19.2294 2.00000 41 -19.2251 2.00000 42 -19.2177 2.00000 43 -19.2173 2.00000 44 -19.1997 2.00000 45 -19.1932 2.00000 46 -19.1415 2.00000 47 -19.1147 2.00000 48 -19.0871 2.00000 49 -19.0857 2.00000 50 -19.0767 2.00000 51 -18.9960 2.00000 52 -18.9653 2.00000 53 -18.9616 2.00000 54 -18.9608 2.00000 55 -18.9097 2.00000 56 -18.8972 2.00000 57 -18.8950 2.00000 58 -18.8931 2.00000 59 -18.8532 2.00000 60 -18.8301 2.00000 61 -18.7860 2.00000 62 -18.7601 2.00000 63 -13.3917 2.00000 64 -13.3903 2.00000 65 -12.8667 2.00000 66 -12.8614 2.00000 67 -12.8047 2.00000 68 -12.8047 2.00000 69 -12.6871 2.00000 70 -12.6816 2.00000 71 -11.5835 2.00000 72 -11.5827 2.00000 73 -11.5719 2.00000 74 -11.5716 2.00000 75 -11.5391 2.00000 76 -11.5389 2.00000 77 -11.2369 2.00000 78 -11.2357 2.00000 79 -11.2205 2.00000 80 -11.2162 2.00000 81 -11.2045 2.00000 82 -11.2034 2.00000 83 -11.1734 2.00000 84 -11.1643 2.00000 85 -11.1279 2.00000 86 -11.1246 2.00000 87 -11.1000 2.00000 88 -11.0946 2.00000 89 -11.0743 2.00000 90 -11.0689 2.00000 91 -11.0687 2.00000 92 -11.0671 2.00000 93 -11.0515 2.00000 94 -11.0513 2.00000 95 -9.4808 2.00000 96 -9.2972 2.00000 97 -9.2754 2.00000 98 -9.1291 2.00000 99 -9.1163 2.00000 100 -8.9349 2.00000 101 -8.9073 2.00000 102 -8.6674 2.00000 103 -7.9891 2.00000 104 -7.8366 2.00000 105 -7.8037 2.00000 106 -7.7288 2.00000 107 -7.6602 2.00000 108 -7.6514 2.00000 109 -7.6145 2.00000 110 -7.5248 2.00000 111 -7.4782 2.00000 112 -7.4494 2.00000 113 -7.4452 2.00000 114 -7.4170 2.00000 115 -7.4059 2.00000 116 -7.3880 2.00000 117 -7.3509 2.00000 118 -7.3390 2.00000 119 -7.3237 2.00000 120 -7.2967 2.00000 121 -7.2495 2.00000 122 -7.2415 2.00000 123 -7.2245 2.00000 124 -7.1330 2.00000 125 -7.0427 2.00000 126 -7.0259 2.00000 127 -6.9996 2.00000 128 -6.9098 2.00000 129 -6.8136 2.00000 130 -6.7933 2.00000 131 -6.6605 2.00000 132 -6.6586 2.00000 133 -6.6069 2.00000 134 -6.6007 2.00000 135 -6.5674 2.00000 136 -6.5079 2.00000 137 -6.4443 2.00000 138 -6.4256 2.00000 139 -6.3562 2.00000 140 -6.2682 2.00000 141 -6.2455 2.00000 142 -6.2268 2.00000 143 -6.1079 2.00000 144 -6.0902 2.00000 145 -5.9923 2.00000 146 -5.9513 2.00000 147 -5.7495 2.00000 148 -5.7452 2.00000 149 -5.3246 2.00000 150 -5.2365 2.00000 151 -5.0904 2.00000 152 -4.9858 2.00000 153 -4.9155 2.00000 154 -4.8867 2.00000 155 -4.8535 2.00000 156 -4.7831 2.00000 157 -4.7502 2.00000 158 -4.6818 2.00000 159 -4.5684 2.00000 160 -4.5278 2.00000 161 -4.4865 2.00000 162 -4.3783 2.00000 163 -4.3643 2.00000 164 -4.3624 2.00000 165 -4.3542 2.00000 166 -4.3466 2.00000 167 -4.1961 2.00000 168 -4.1762 2.00000 169 -3.8097 2.00000 170 -3.7488 2.00000 171 -3.7369 2.00000 172 -3.6769 2.00000 173 -3.6391 2.00000 174 -3.6095 2.00000 175 -3.5337 2.00000 176 -3.5281 2.00000 177 -3.5145 2.00000 178 -3.4607 2.00000 179 -3.4239 2.00000 180 -3.4102 2.00000 181 -3.3401 2.00000 182 -3.2964 2.00000 183 -3.2650 2.00000 184 -3.2605 2.00000 185 -3.2407 2.00000 186 -3.1879 2.00000 187 -3.1856 2.00000 188 -3.1790 2.00000 189 -3.1433 2.00000 190 -3.1214 2.00000 191 -3.0700 2.00000 192 -3.0012 2.00000 193 -2.9769 2.00000 194 -2.9548 2.00000 195 -2.8914 2.00000 196 -2.8906 2.00000 197 -2.8684 2.00000 198 -2.8499 2.00000 199 -2.8016 2.00000 200 -2.7777 2.00000 201 -2.7621 2.00000 202 -2.7203 2.00000 203 -2.6157 2.00000 204 -2.6023 2.00000 205 -2.5927 2.00000 206 -2.5846 2.00000 207 -2.5829 2.00000 208 -2.5171 2.00000 209 -2.4237 2.00000 210 -2.3748 2.00000 211 -2.3004 2.00000 212 -2.2462 2.00000 213 -2.2251 2.00000 214 -2.2058 2.00000 215 -2.1873 2.00000 216 -2.1782 2.00000 217 -2.1634 2.00000 218 -2.1199 2.00000 219 -2.0535 2.00000 220 -2.0105 2.00000 221 -1.9971 2.00000 222 -1.8921 2.00000 223 -1.8759 2.00000 224 -1.8497 2.00000 225 -1.7580 2.00000 226 -1.7356 2.00000 227 -1.7315 2.00000 228 -1.6770 2.00000 229 -1.5578 2.00000 230 -1.5385 2.00000 231 -1.5037 2.00000 232 -1.5004 2.00000 233 -1.4869 2.00000 234 -1.4306 2.00000 235 -1.3647 2.00000 236 -1.3630 2.00000 237 -1.3093 2.00000 238 -1.2485 2.00000 239 -1.2376 2.00000 240 -1.2301 2.00000 241 -1.2250 2.00000 242 -1.1744 2.00000 243 -1.1632 2.00000 244 -1.1542 2.00000 245 -1.1435 2.00000 246 -1.1191 2.00000 247 -1.0842 2.00000 248 -1.0749 2.00000 249 -1.0602 2.00000 250 -1.0590 2.00000 251 -1.0357 2.00000 252 -1.0198 2.00000 253 -1.0005 2.00000 254 -0.9526 2.00000 255 -0.9463 2.00000 256 -0.9409 2.00000 257 -0.9397 2.00000 258 -0.9244 2.00000 259 -0.9130 2.00000 260 -0.8932 2.00000 261 -0.8654 2.00000 262 -0.8491 2.00000 263 -0.8467 2.00000 264 -0.8167 2.00000 265 -0.8065 2.00000 266 -0.7653 2.00000 267 -0.7644 2.00000 268 -0.7453 2.00000 269 -0.7395 2.00000 270 -0.7017 2.00000 271 -0.7006 2.00000 272 -0.6582 2.00000 273 -0.6511 2.00000 274 -0.6439 2.00000 275 -0.5942 2.00000 276 -0.5644 2.00000 277 -0.5495 2.00000 278 -0.5172 2.00000 279 -0.3345 2.00000 280 -0.3287 2.00000 281 5.2785 0.00000 282 5.4305 0.00000 283 5.4616 0.00000 284 6.0234 0.00000 285 6.6275 0.00000 286 6.6609 0.00000 287 6.8581 0.00000 288 6.9567 0.00000 289 7.0192 0.00000 290 7.0837 0.00000 291 7.0885 0.00000 292 7.1834 0.00000 293 7.3098 0.00000 294 7.3121 0.00000 295 7.3615 0.00000 296 7.3826 0.00000 297 7.3916 0.00000 298 7.4550 0.00000 299 7.4657 0.00000 300 7.5484 0.00000 301 7.5697 0.00000 302 7.7502 0.00000 303 7.7694 0.00000 304 7.8095 0.00000 305 7.8187 0.00000 306 7.8300 0.00000 307 7.8608 0.00000 308 7.8658 0.00000 309 7.9094 0.00000 310 7.9796 0.00000 311 7.9797 0.00000 312 7.9810 0.00000 313 8.0460 0.00000 314 8.0738 0.00000 315 8.0817 0.00000 316 8.1133 0.00000 317 8.1330 0.00000 318 8.1385 0.00000 319 8.1617 0.00000 320 8.1924 0.00000 321 8.2542 0.00000 322 8.3262 0.00000 323 8.3941 0.00000 324 8.4036 0.00000 325 8.4472 0.00000 326 8.4840 0.00000 327 8.4998 0.00000 328 8.5073 0.00000 329 8.5272 0.00000 330 8.5913 0.00000 331 8.6449 0.00000 332 8.6533 0.00000 333 8.6747 0.00000 334 8.6994 0.00000 335 8.7301 0.00000 336 8.7652 0.00000 337 8.7756 0.00000 338 8.7947 0.00000 339 8.8401 0.00000 340 8.8752 0.00000 341 8.8862 0.00000 342 8.9010 0.00000 343 8.9285 0.00000 344 9.0182 0.00000 345 9.0218 0.00000 346 9.0450 0.00000 347 9.1126 0.00000 348 9.1439 0.00000 349 9.1621 0.00000 350 9.1701 0.00000 351 9.1911 0.00000 352 9.2325 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0695 2.00000 2 -28.0695 2.00000 3 -27.7084 2.00000 4 -27.7083 2.00000 5 -27.5794 2.00000 6 -27.5794 2.00000 7 -27.5709 2.00000 8 -27.5708 2.00000 9 -23.4869 2.00000 10 -23.4768 2.00000 11 -23.4290 2.00000 12 -23.4252 2.00000 13 -23.1449 2.00000 14 -23.1393 2.00000 15 -23.0752 2.00000 16 -23.0705 2.00000 17 -19.9358 2.00000 18 -19.8756 2.00000 19 -19.8713 2.00000 20 -19.7835 2.00000 21 -19.7369 2.00000 22 -19.7343 2.00000 23 -19.7205 2.00000 24 -19.6959 2.00000 25 -19.6498 2.00000 26 -19.6470 2.00000 27 -19.6430 2.00000 28 -19.5951 2.00000 29 -19.5929 2.00000 30 -19.5893 2.00000 31 -19.5122 2.00000 32 -19.5090 2.00000 33 -19.4921 2.00000 34 -19.4886 2.00000 35 -19.4571 2.00000 36 -19.4524 2.00000 37 -19.3025 2.00000 38 -19.2703 2.00000 39 -19.2362 2.00000 40 -19.2312 2.00000 41 -19.2223 2.00000 42 -19.2220 2.00000 43 -19.2099 2.00000 44 -19.1971 2.00000 45 -19.1840 2.00000 46 -19.1515 2.00000 47 -19.1282 2.00000 48 -19.1018 2.00000 49 -19.0737 2.00000 50 -19.0718 2.00000 51 -18.9935 2.00000 52 -18.9688 2.00000 53 -18.9627 2.00000 54 -18.9620 2.00000 55 -18.9084 2.00000 56 -18.8988 2.00000 57 -18.8980 2.00000 58 -18.8950 2.00000 59 -18.8512 2.00000 60 -18.8293 2.00000 61 -18.7871 2.00000 62 -18.7598 2.00000 63 -13.3942 2.00000 64 -13.3937 2.00000 65 -12.8636 2.00000 66 -12.8589 2.00000 67 -12.8022 2.00000 68 -12.8007 2.00000 69 -12.6876 2.00000 70 -12.6807 2.00000 71 -11.5839 2.00000 72 -11.5832 2.00000 73 -11.5731 2.00000 74 -11.5712 2.00000 75 -11.5423 2.00000 76 -11.5416 2.00000 77 -11.2375 2.00000 78 -11.2363 2.00000 79 -11.2213 2.00000 80 -11.2151 2.00000 81 -11.2040 2.00000 82 -11.2032 2.00000 83 -11.1746 2.00000 84 -11.1660 2.00000 85 -11.1284 2.00000 86 -11.1232 2.00000 87 -11.0997 2.00000 88 -11.0946 2.00000 89 -11.0728 2.00000 90 -11.0694 2.00000 91 -11.0687 2.00000 92 -11.0677 2.00000 93 -11.0516 2.00000 94 -11.0502 2.00000 95 -9.4121 2.00000 96 -9.2357 2.00000 97 -9.2232 2.00000 98 -9.1949 2.00000 99 -9.0401 2.00000 100 -8.9922 2.00000 101 -8.9565 2.00000 102 -8.7998 2.00000 103 -7.9778 2.00000 104 -7.8982 2.00000 105 -7.8755 2.00000 106 -7.7075 2.00000 107 -7.7032 2.00000 108 -7.6378 2.00000 109 -7.5300 2.00000 110 -7.5217 2.00000 111 -7.5113 2.00000 112 -7.4626 2.00000 113 -7.4486 2.00000 114 -7.4356 2.00000 115 -7.4320 2.00000 116 -7.3830 2.00000 117 -7.3596 2.00000 118 -7.3540 2.00000 119 -7.3017 2.00000 120 -7.2619 2.00000 121 -7.2369 2.00000 122 -7.1981 2.00000 123 -7.1941 2.00000 124 -7.1302 2.00000 125 -7.1002 2.00000 126 -6.9910 2.00000 127 -6.9242 2.00000 128 -6.9173 2.00000 129 -6.7866 2.00000 130 -6.7348 2.00000 131 -6.7031 2.00000 132 -6.6653 2.00000 133 -6.6108 2.00000 134 -6.5950 2.00000 135 -6.5738 2.00000 136 -6.5026 2.00000 137 -6.3939 2.00000 138 -6.3592 2.00000 139 -6.3536 2.00000 140 -6.3130 2.00000 141 -6.2970 2.00000 142 -6.1828 2.00000 143 -6.1602 2.00000 144 -6.1322 2.00000 145 -5.9800 2.00000 146 -5.9602 2.00000 147 -5.7599 2.00000 148 -5.7199 2.00000 149 -5.3111 2.00000 150 -5.2457 2.00000 151 -5.0187 2.00000 152 -5.0020 2.00000 153 -4.9305 2.00000 154 -4.8904 2.00000 155 -4.8387 2.00000 156 -4.8042 2.00000 157 -4.7754 2.00000 158 -4.6607 2.00000 159 -4.5169 2.00000 160 -4.4964 2.00000 161 -4.4857 2.00000 162 -4.4426 2.00000 163 -4.4303 2.00000 164 -4.3938 2.00000 165 -4.3496 2.00000 166 -4.3333 2.00000 167 -4.2491 2.00000 168 -4.2277 2.00000 169 -3.7973 2.00000 170 -3.7664 2.00000 171 -3.7526 2.00000 172 -3.6394 2.00000 173 -3.6327 2.00000 174 -3.5749 2.00000 175 -3.4957 2.00000 176 -3.4434 2.00000 177 -3.4223 2.00000 178 -3.3824 2.00000 179 -3.3680 2.00000 180 -3.3577 2.00000 181 -3.3457 2.00000 182 -3.2692 2.00000 183 -3.2536 2.00000 184 -3.2376 2.00000 185 -3.2039 2.00000 186 -3.1876 2.00000 187 -3.1843 2.00000 188 -3.1606 2.00000 189 -3.1539 2.00000 190 -3.1189 2.00000 191 -3.0992 2.00000 192 -3.0891 2.00000 193 -3.0064 2.00000 194 -2.9830 2.00000 195 -2.9739 2.00000 196 -2.8988 2.00000 197 -2.8984 2.00000 198 -2.8811 2.00000 199 -2.8654 2.00000 200 -2.7960 2.00000 201 -2.7751 2.00000 202 -2.6925 2.00000 203 -2.6534 2.00000 204 -2.6438 2.00000 205 -2.6408 2.00000 206 -2.6313 2.00000 207 -2.5766 2.00000 208 -2.5643 2.00000 209 -2.3933 2.00000 210 -2.3757 2.00000 211 -2.3034 2.00000 212 -2.2410 2.00000 213 -2.2272 2.00000 214 -2.2154 2.00000 215 -2.1873 2.00000 216 -2.1846 2.00000 217 -2.1371 2.00000 218 -2.0507 2.00000 219 -1.9955 2.00000 220 -1.9790 2.00000 221 -1.9384 2.00000 222 -1.8802 2.00000 223 -1.8720 2.00000 224 -1.8707 2.00000 225 -1.7308 2.00000 226 -1.7208 2.00000 227 -1.7174 2.00000 228 -1.7116 2.00000 229 -1.5348 2.00000 230 -1.5216 2.00000 231 -1.5084 2.00000 232 -1.4997 2.00000 233 -1.4987 2.00000 234 -1.4475 2.00000 235 -1.3973 2.00000 236 -1.3860 2.00000 237 -1.3022 2.00000 238 -1.2755 2.00000 239 -1.2301 2.00000 240 -1.2021 2.00000 241 -1.1987 2.00000 242 -1.1658 2.00000 243 -1.1564 2.00000 244 -1.1535 2.00000 245 -1.1467 2.00000 246 -1.1271 2.00000 247 -1.0953 2.00000 248 -1.0714 2.00000 249 -1.0637 2.00000 250 -1.0266 2.00000 251 -1.0157 2.00000 252 -0.9905 2.00000 253 -0.9865 2.00000 254 -0.9725 2.00000 255 -0.9679 2.00000 256 -0.9483 2.00000 257 -0.9372 2.00000 258 -0.9323 2.00000 259 -0.9208 2.00000 260 -0.9057 2.00000 261 -0.8885 2.00000 262 -0.8715 2.00000 263 -0.8503 2.00000 264 -0.8386 2.00000 265 -0.8324 2.00000 266 -0.7871 2.00000 267 -0.7495 2.00000 268 -0.7386 2.00000 269 -0.7332 2.00000 270 -0.7325 2.00000 271 -0.7182 2.00000 272 -0.6753 2.00000 273 -0.6492 2.00000 274 -0.6352 2.00000 275 -0.6134 2.00000 276 -0.5741 2.00000 277 -0.5623 2.00000 278 -0.5257 2.00000 279 -0.3362 2.00000 280 -0.3112 2.00000 281 5.3048 0.00000 282 5.4704 0.00000 283 6.2583 0.00000 284 6.2760 0.00000 285 6.3916 0.00000 286 6.5164 0.00000 287 6.7090 0.00000 288 6.8081 0.00000 289 6.8256 0.00000 290 6.8736 0.00000 291 7.0115 0.00000 292 7.0508 0.00000 293 7.0796 0.00000 294 7.1764 0.00000 295 7.2763 0.00000 296 7.2926 0.00000 297 7.3202 0.00000 298 7.3654 0.00000 299 7.3961 0.00000 300 7.5534 0.00000 301 7.6307 0.00000 302 7.6382 0.00000 303 7.7058 0.00000 304 7.7833 0.00000 305 7.7902 0.00000 306 7.8061 0.00000 307 7.8622 0.00000 308 7.8943 0.00000 309 7.9851 0.00000 310 7.9935 0.00000 311 8.0292 0.00000 312 8.0555 0.00000 313 8.0769 0.00000 314 8.1171 0.00000 315 8.1354 0.00000 316 8.2009 0.00000 317 8.2095 0.00000 318 8.2525 0.00000 319 8.2680 0.00000 320 8.2955 0.00000 321 8.3263 0.00000 322 8.3307 0.00000 323 8.4244 0.00000 324 8.4449 0.00000 325 8.4810 0.00000 326 8.4821 0.00000 327 8.4833 0.00000 328 8.5778 0.00000 329 8.5897 0.00000 330 8.6388 0.00000 331 8.6519 0.00000 332 8.6766 0.00000 333 8.7526 0.00000 334 8.7713 0.00000 335 8.8208 0.00000 336 8.8227 0.00000 337 8.8270 0.00000 338 8.8615 0.00000 339 8.8709 0.00000 340 8.8951 0.00000 341 8.9259 0.00000 342 8.9303 0.00000 343 8.9328 0.00000 344 8.9329 0.00000 345 9.0129 0.00000 346 9.0524 0.00000 347 9.0748 0.00000 348 9.0761 0.00000 349 9.1182 0.00000 350 9.1325 0.00000 351 9.1786 0.00000 352 9.2350 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0695 2.00000 2 -28.0695 2.00000 3 -27.7084 2.00000 4 -27.7084 2.00000 5 -27.5794 2.00000 6 -27.5794 2.00000 7 -27.5708 2.00000 8 -27.5708 2.00000 9 -23.4861 2.00000 10 -23.4777 2.00000 11 -23.4300 2.00000 12 -23.4243 2.00000 13 -23.1455 2.00000 14 -23.1388 2.00000 15 -23.0747 2.00000 16 -23.0711 2.00000 17 -19.9359 2.00000 18 -19.8756 2.00000 19 -19.8714 2.00000 20 -19.7852 2.00000 21 -19.7318 2.00000 22 -19.7294 2.00000 23 -19.7223 2.00000 24 -19.7011 2.00000 25 -19.6606 2.00000 26 -19.6438 2.00000 27 -19.6397 2.00000 28 -19.5979 2.00000 29 -19.5925 2.00000 30 -19.5856 2.00000 31 -19.5135 2.00000 32 -19.5083 2.00000 33 -19.4905 2.00000 34 -19.4900 2.00000 35 -19.4548 2.00000 36 -19.4540 2.00000 37 -19.2994 2.00000 38 -19.2731 2.00000 39 -19.2387 2.00000 40 -19.2271 2.00000 41 -19.2246 2.00000 42 -19.2241 2.00000 43 -19.2113 2.00000 44 -19.1978 2.00000 45 -19.1880 2.00000 46 -19.1480 2.00000 47 -19.1196 2.00000 48 -19.0966 2.00000 49 -19.0825 2.00000 50 -19.0723 2.00000 51 -18.9953 2.00000 52 -18.9692 2.00000 53 -18.9628 2.00000 54 -18.9607 2.00000 55 -18.9092 2.00000 56 -18.8997 2.00000 57 -18.8973 2.00000 58 -18.8938 2.00000 59 -18.8517 2.00000 60 -18.8290 2.00000 61 -18.7867 2.00000 62 -18.7604 2.00000 63 -13.3940 2.00000 64 -13.3938 2.00000 65 -12.8616 2.00000 66 -12.8610 2.00000 67 -12.8015 2.00000 68 -12.8014 2.00000 69 -12.6840 2.00000 70 -12.6839 2.00000 71 -11.5838 2.00000 72 -11.5835 2.00000 73 -11.5724 2.00000 74 -11.5718 2.00000 75 -11.5421 2.00000 76 -11.5418 2.00000 77 -11.2370 2.00000 78 -11.2369 2.00000 79 -11.2195 2.00000 80 -11.2188 2.00000 81 -11.2032 2.00000 82 -11.2026 2.00000 83 -11.1704 2.00000 84 -11.1703 2.00000 85 -11.1259 2.00000 86 -11.1258 2.00000 87 -11.0971 2.00000 88 -11.0970 2.00000 89 -11.0716 2.00000 90 -11.0715 2.00000 91 -11.0679 2.00000 92 -11.0678 2.00000 93 -11.0510 2.00000 94 -11.0509 2.00000 95 -9.4156 2.00000 96 -9.2326 2.00000 97 -9.2169 2.00000 98 -9.1870 2.00000 99 -9.0436 2.00000 100 -9.0046 2.00000 101 -8.9604 2.00000 102 -8.7937 2.00000 103 -7.9782 2.00000 104 -7.8996 2.00000 105 -7.8724 2.00000 106 -7.7166 2.00000 107 -7.7036 2.00000 108 -7.6077 2.00000 109 -7.5712 2.00000 110 -7.5244 2.00000 111 -7.5226 2.00000 112 -7.4658 2.00000 113 -7.4396 2.00000 114 -7.4252 2.00000 115 -7.3940 2.00000 116 -7.3881 2.00000 117 -7.3755 2.00000 118 -7.3416 2.00000 119 -7.3000 2.00000 120 -7.2586 2.00000 121 -7.2361 2.00000 122 -7.1980 2.00000 123 -7.1921 2.00000 124 -7.1353 2.00000 125 -7.1214 2.00000 126 -6.9838 2.00000 127 -6.9271 2.00000 128 -6.8993 2.00000 129 -6.7768 2.00000 130 -6.7576 2.00000 131 -6.7222 2.00000 132 -6.6837 2.00000 133 -6.6009 2.00000 134 -6.5781 2.00000 135 -6.5762 2.00000 136 -6.5158 2.00000 137 -6.3757 2.00000 138 -6.3661 2.00000 139 -6.3211 2.00000 140 -6.3191 2.00000 141 -6.3072 2.00000 142 -6.1834 2.00000 143 -6.1534 2.00000 144 -6.1463 2.00000 145 -5.9742 2.00000 146 -5.9651 2.00000 147 -5.7465 2.00000 148 -5.7328 2.00000 149 -5.2864 2.00000 150 -5.2612 2.00000 151 -5.0399 2.00000 152 -4.9951 2.00000 153 -4.9112 2.00000 154 -4.8796 2.00000 155 -4.8488 2.00000 156 -4.8352 2.00000 157 -4.7240 2.00000 158 -4.7114 2.00000 159 -4.4992 2.00000 160 -4.4970 2.00000 161 -4.4714 2.00000 162 -4.4541 2.00000 163 -4.4088 2.00000 164 -4.4012 2.00000 165 -4.3647 2.00000 166 -4.3514 2.00000 167 -4.2489 2.00000 168 -4.2280 2.00000 169 -3.8068 2.00000 170 -3.7667 2.00000 171 -3.7364 2.00000 172 -3.6442 2.00000 173 -3.6216 2.00000 174 -3.5812 2.00000 175 -3.5021 2.00000 176 -3.4346 2.00000 177 -3.4060 2.00000 178 -3.3891 2.00000 179 -3.3668 2.00000 180 -3.3638 2.00000 181 -3.3522 2.00000 182 -3.2769 2.00000 183 -3.2602 2.00000 184 -3.2405 2.00000 185 -3.2071 2.00000 186 -3.1889 2.00000 187 -3.1829 2.00000 188 -3.1563 2.00000 189 -3.1342 2.00000 190 -3.1165 2.00000 191 -3.1049 2.00000 192 -3.0719 2.00000 193 -3.0201 2.00000 194 -2.9680 2.00000 195 -2.9468 2.00000 196 -2.9355 2.00000 197 -2.8743 2.00000 198 -2.8626 2.00000 199 -2.8291 2.00000 200 -2.8068 2.00000 201 -2.7747 2.00000 202 -2.7695 2.00000 203 -2.6613 2.00000 204 -2.6543 2.00000 205 -2.6251 2.00000 206 -2.6052 2.00000 207 -2.5826 2.00000 208 -2.5806 2.00000 209 -2.3891 2.00000 210 -2.3630 2.00000 211 -2.2941 2.00000 212 -2.2490 2.00000 213 -2.2262 2.00000 214 -2.2201 2.00000 215 -2.1825 2.00000 216 -2.1616 2.00000 217 -2.1568 2.00000 218 -2.0609 2.00000 219 -1.9959 2.00000 220 -1.9821 2.00000 221 -1.9335 2.00000 222 -1.9008 2.00000 223 -1.8756 2.00000 224 -1.8572 2.00000 225 -1.7368 2.00000 226 -1.7276 2.00000 227 -1.7228 2.00000 228 -1.7164 2.00000 229 -1.5239 2.00000 230 -1.5215 2.00000 231 -1.5208 2.00000 232 -1.4939 2.00000 233 -1.4723 2.00000 234 -1.4522 2.00000 235 -1.4047 2.00000 236 -1.3646 2.00000 237 -1.2998 2.00000 238 -1.2951 2.00000 239 -1.2221 2.00000 240 -1.2008 2.00000 241 -1.1855 2.00000 242 -1.1835 2.00000 243 -1.1709 2.00000 244 -1.1531 2.00000 245 -1.1462 2.00000 246 -1.1326 2.00000 247 -1.1036 2.00000 248 -1.0596 2.00000 249 -1.0429 2.00000 250 -1.0343 2.00000 251 -1.0266 2.00000 252 -1.0066 2.00000 253 -0.9980 2.00000 254 -0.9791 2.00000 255 -0.9622 2.00000 256 -0.9617 2.00000 257 -0.9600 2.00000 258 -0.8996 2.00000 259 -0.8996 2.00000 260 -0.8900 2.00000 261 -0.8752 2.00000 262 -0.8729 2.00000 263 -0.8294 2.00000 264 -0.8291 2.00000 265 -0.8032 2.00000 266 -0.7984 2.00000 267 -0.7800 2.00000 268 -0.7582 2.00000 269 -0.7299 2.00000 270 -0.7284 2.00000 271 -0.7153 2.00000 272 -0.6870 2.00000 273 -0.6663 2.00000 274 -0.6361 2.00000 275 -0.6246 2.00000 276 -0.5575 2.00000 277 -0.5549 2.00000 278 -0.5179 2.00000 279 -0.3337 2.00000 280 -0.3282 2.00000 281 5.4803 0.00000 282 5.7269 0.00000 283 5.8317 0.00000 284 5.9053 0.00000 285 6.4530 0.00000 286 6.4796 0.00000 287 6.6624 0.00000 288 6.8157 0.00000 289 6.8449 0.00000 290 6.9474 0.00000 291 7.0531 0.00000 292 7.0811 0.00000 293 7.2115 0.00000 294 7.2662 0.00000 295 7.2792 0.00000 296 7.3247 0.00000 297 7.3732 0.00000 298 7.4634 0.00000 299 7.5083 0.00000 300 7.5727 0.00000 301 7.5988 0.00000 302 7.6290 0.00000 303 7.6443 0.00000 304 7.7706 0.00000 305 7.8037 0.00000 306 7.8559 0.00000 307 7.8846 0.00000 308 7.9012 0.00000 309 7.9363 0.00000 310 7.9706 0.00000 311 8.0175 0.00000 312 8.0579 0.00000 313 8.0711 0.00000 314 8.0754 0.00000 315 8.1484 0.00000 316 8.1719 0.00000 317 8.1835 0.00000 318 8.1991 0.00000 319 8.2095 0.00000 320 8.2535 0.00000 321 8.3813 0.00000 322 8.4056 0.00000 323 8.4274 0.00000 324 8.4301 0.00000 325 8.4330 0.00000 326 8.4673 0.00000 327 8.5129 0.00000 328 8.5276 0.00000 329 8.5454 0.00000 330 8.5545 0.00000 331 8.6416 0.00000 332 8.6676 0.00000 333 8.6959 0.00000 334 8.7267 0.00000 335 8.7447 0.00000 336 8.7833 0.00000 337 8.7959 0.00000 338 8.8362 0.00000 339 8.8586 0.00000 340 8.9055 0.00000 341 8.9123 0.00000 342 8.9684 0.00000 343 9.0266 0.00000 344 9.0394 0.00000 345 9.0502 0.00000 346 9.1003 0.00000 347 9.1290 0.00000 348 9.1409 0.00000 349 9.1474 0.00000 350 9.2134 0.00000 351 9.2274 0.00000 352 9.2476 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0695 2.00000 2 -28.0695 2.00000 3 -27.7084 2.00000 4 -27.7083 2.00000 5 -27.5794 2.00000 6 -27.5794 2.00000 7 -27.5709 2.00000 8 -27.5708 2.00000 9 -23.4852 2.00000 10 -23.4785 2.00000 11 -23.4309 2.00000 12 -23.4234 2.00000 13 -23.1462 2.00000 14 -23.1382 2.00000 15 -23.0741 2.00000 16 -23.0717 2.00000 17 -19.9365 2.00000 18 -19.8750 2.00000 19 -19.8716 2.00000 20 -19.7826 2.00000 21 -19.7330 2.00000 22 -19.7268 2.00000 23 -19.7210 2.00000 24 -19.7097 2.00000 25 -19.6623 2.00000 26 -19.6441 2.00000 27 -19.6299 2.00000 28 -19.5979 2.00000 29 -19.5948 2.00000 30 -19.5897 2.00000 31 -19.5139 2.00000 32 -19.5077 2.00000 33 -19.4908 2.00000 34 -19.4888 2.00000 35 -19.4549 2.00000 36 -19.4534 2.00000 37 -19.2954 2.00000 38 -19.2748 2.00000 39 -19.2437 2.00000 40 -19.2291 2.00000 41 -19.2252 2.00000 42 -19.2175 2.00000 43 -19.2167 2.00000 44 -19.1985 2.00000 45 -19.1909 2.00000 46 -19.1421 2.00000 47 -19.1115 2.00000 48 -19.0946 2.00000 49 -19.0876 2.00000 50 -19.0755 2.00000 51 -18.9945 2.00000 52 -18.9694 2.00000 53 -18.9634 2.00000 54 -18.9618 2.00000 55 -18.9100 2.00000 56 -18.9008 2.00000 57 -18.8955 2.00000 58 -18.8933 2.00000 59 -18.8521 2.00000 60 -18.8288 2.00000 61 -18.7863 2.00000 62 -18.7609 2.00000 63 -13.3944 2.00000 64 -13.3934 2.00000 65 -12.8629 2.00000 66 -12.8597 2.00000 67 -12.8014 2.00000 68 -12.8012 2.00000 69 -12.6875 2.00000 70 -12.6806 2.00000 71 -11.5837 2.00000 72 -11.5837 2.00000 73 -11.5737 2.00000 74 -11.5705 2.00000 75 -11.5421 2.00000 76 -11.5418 2.00000 77 -11.2376 2.00000 78 -11.2363 2.00000 79 -11.2208 2.00000 80 -11.2161 2.00000 81 -11.2041 2.00000 82 -11.2034 2.00000 83 -11.1754 2.00000 84 -11.1651 2.00000 85 -11.1278 2.00000 86 -11.1245 2.00000 87 -11.1001 2.00000 88 -11.0942 2.00000 89 -11.0730 2.00000 90 -11.0692 2.00000 91 -11.0684 2.00000 92 -11.0681 2.00000 93 -11.0514 2.00000 94 -11.0503 2.00000 95 -9.4185 2.00000 96 -9.2286 2.00000 97 -9.2139 2.00000 98 -9.1746 2.00000 99 -9.0526 2.00000 100 -9.0101 2.00000 101 -8.9675 2.00000 102 -8.7880 2.00000 103 -7.9793 2.00000 104 -7.9006 2.00000 105 -7.8706 2.00000 106 -7.7264 2.00000 107 -7.6921 2.00000 108 -7.6025 2.00000 109 -7.5943 2.00000 110 -7.5240 2.00000 111 -7.5199 2.00000 112 -7.4331 2.00000 113 -7.4319 2.00000 114 -7.4245 2.00000 115 -7.4109 2.00000 116 -7.4092 2.00000 117 -7.3489 2.00000 118 -7.3155 2.00000 119 -7.3140 2.00000 120 -7.2909 2.00000 121 -7.2255 2.00000 122 -7.2041 2.00000 123 -7.1920 2.00000 124 -7.1585 2.00000 125 -7.1028 2.00000 126 -6.9775 2.00000 127 -6.9125 2.00000 128 -6.8771 2.00000 129 -6.7987 2.00000 130 -6.7863 2.00000 131 -6.7165 2.00000 132 -6.6644 2.00000 133 -6.6367 2.00000 134 -6.6232 2.00000 135 -6.5395 2.00000 136 -6.4958 2.00000 137 -6.3649 2.00000 138 -6.3533 2.00000 139 -6.3269 2.00000 140 -6.3244 2.00000 141 -6.3056 2.00000 142 -6.1815 2.00000 143 -6.1736 2.00000 144 -6.1316 2.00000 145 -5.9893 2.00000 146 -5.9463 2.00000 147 -5.7474 2.00000 148 -5.7370 2.00000 149 -5.3101 2.00000 150 -5.2087 2.00000 151 -5.0643 2.00000 152 -4.9881 2.00000 153 -4.9011 2.00000 154 -4.8893 2.00000 155 -4.8841 2.00000 156 -4.8162 2.00000 157 -4.7671 2.00000 158 -4.6596 2.00000 159 -4.4988 2.00000 160 -4.4919 2.00000 161 -4.4666 2.00000 162 -4.4593 2.00000 163 -4.4315 2.00000 164 -4.3847 2.00000 165 -4.3704 2.00000 166 -4.3603 2.00000 167 -4.2396 2.00000 168 -4.2387 2.00000 169 -3.8024 2.00000 170 -3.7662 2.00000 171 -3.7529 2.00000 172 -3.6630 2.00000 173 -3.5880 2.00000 174 -3.5744 2.00000 175 -3.4880 2.00000 176 -3.4145 2.00000 177 -3.3971 2.00000 178 -3.3949 2.00000 179 -3.3896 2.00000 180 -3.3633 2.00000 181 -3.3455 2.00000 182 -3.2979 2.00000 183 -3.2691 2.00000 184 -3.2317 2.00000 185 -3.1917 2.00000 186 -3.1820 2.00000 187 -3.1696 2.00000 188 -3.1625 2.00000 189 -3.1270 2.00000 190 -3.1192 2.00000 191 -3.1147 2.00000 192 -3.0724 2.00000 193 -3.0064 2.00000 194 -2.9853 2.00000 195 -2.9749 2.00000 196 -2.9371 2.00000 197 -2.8787 2.00000 198 -2.8415 2.00000 199 -2.8382 2.00000 200 -2.7905 2.00000 201 -2.7777 2.00000 202 -2.7649 2.00000 203 -2.6649 2.00000 204 -2.6549 2.00000 205 -2.6276 2.00000 206 -2.5979 2.00000 207 -2.5811 2.00000 208 -2.5703 2.00000 209 -2.4213 2.00000 210 -2.3409 2.00000 211 -2.2843 2.00000 212 -2.2640 2.00000 213 -2.2232 2.00000 214 -2.2110 2.00000 215 -2.1893 2.00000 216 -2.1657 2.00000 217 -2.1562 2.00000 218 -2.0477 2.00000 219 -1.9986 2.00000 220 -1.9815 2.00000 221 -1.9293 2.00000 222 -1.9192 2.00000 223 -1.8741 2.00000 224 -1.8692 2.00000 225 -1.7545 2.00000 226 -1.7317 2.00000 227 -1.7187 2.00000 228 -1.7122 2.00000 229 -1.5286 2.00000 230 -1.5224 2.00000 231 -1.5097 2.00000 232 -1.4947 2.00000 233 -1.4563 2.00000 234 -1.4526 2.00000 235 -1.3942 2.00000 236 -1.3564 2.00000 237 -1.3027 2.00000 238 -1.2811 2.00000 239 -1.2460 2.00000 240 -1.2263 2.00000 241 -1.2041 2.00000 242 -1.1943 2.00000 243 -1.1768 2.00000 244 -1.1543 2.00000 245 -1.1489 2.00000 246 -1.1387 2.00000 247 -1.0774 2.00000 248 -1.0756 2.00000 249 -1.0545 2.00000 250 -1.0316 2.00000 251 -1.0264 2.00000 252 -0.9933 2.00000 253 -0.9918 2.00000 254 -0.9666 2.00000 255 -0.9365 2.00000 256 -0.9327 2.00000 257 -0.9283 2.00000 258 -0.9274 2.00000 259 -0.9027 2.00000 260 -0.8960 2.00000 261 -0.8698 2.00000 262 -0.8687 2.00000 263 -0.8676 2.00000 264 -0.8212 2.00000 265 -0.8077 2.00000 266 -0.8002 2.00000 267 -0.7626 2.00000 268 -0.7555 2.00000 269 -0.7393 2.00000 270 -0.7277 2.00000 271 -0.7183 2.00000 272 -0.6771 2.00000 273 -0.6591 2.00000 274 -0.6519 2.00000 275 -0.6380 2.00000 276 -0.5749 2.00000 277 -0.5439 2.00000 278 -0.5119 2.00000 279 -0.3355 2.00000 280 -0.3210 2.00000 281 5.5833 0.00000 282 5.7230 0.00000 283 6.0116 0.00000 284 6.0491 0.00000 285 6.0974 0.00000 286 6.1903 0.00000 287 6.4751 0.00000 288 6.6562 0.00000 289 7.0059 0.00000 290 7.0253 0.00000 291 7.1332 0.00000 292 7.1653 0.00000 293 7.1967 0.00000 294 7.3518 0.00000 295 7.4140 0.00000 296 7.4188 0.00000 297 7.4196 0.00000 298 7.4416 0.00000 299 7.4891 0.00000 300 7.5683 0.00000 301 7.5895 0.00000 302 7.7126 0.00000 303 7.7528 0.00000 304 7.7881 0.00000 305 7.7948 0.00000 306 7.8101 0.00000 307 7.8447 0.00000 308 7.8600 0.00000 309 7.9751 0.00000 310 7.9929 0.00000 311 8.0173 0.00000 312 8.0433 0.00000 313 8.0565 0.00000 314 8.1029 0.00000 315 8.1089 0.00000 316 8.1257 0.00000 317 8.2099 0.00000 318 8.2203 0.00000 319 8.2331 0.00000 320 8.2631 0.00000 321 8.3127 0.00000 322 8.3243 0.00000 323 8.3881 0.00000 324 8.3964 0.00000 325 8.4694 0.00000 326 8.4777 0.00000 327 8.4906 0.00000 328 8.5051 0.00000 329 8.5396 0.00000 330 8.5681 0.00000 331 8.5697 0.00000 332 8.6474 0.00000 333 8.6626 0.00000 334 8.7508 0.00000 335 8.7610 0.00000 336 8.7986 0.00000 337 8.8170 0.00000 338 8.8299 0.00000 339 8.8725 0.00000 340 8.8775 0.00000 341 8.9256 0.00000 342 8.9342 0.00000 343 8.9359 0.00000 344 9.0537 0.00000 345 9.0665 0.00000 346 9.1043 0.00000 347 9.1452 0.00000 348 9.1543 0.00000 349 9.2019 0.00000 350 9.2306 0.00000 351 9.2426 0.00000 352 9.2880 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.132 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.132 -2.148 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.747 0.000 -0.000 -16.501 0.000 -0.000 -0.000 -0.001 0.000 -16.750 0.002 0.000 -16.504 0.001 -0.002 -0.002 -0.000 0.002 -16.750 -0.000 0.001 -16.503 0.000 0.000 -16.501 0.000 -0.000 -16.251 0.000 -0.000 -0.000 -0.001 0.000 -16.504 0.001 0.000 -16.254 0.001 -0.002 -0.002 -0.000 0.001 -16.503 -0.000 0.001 -16.253 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.008 -0.031 0.000 0.008 0.031 0.000 0.000 0.001 -0.001 0.001 -0.007 0.217 0.000 0.056 0.016 0.000 -0.050 0.000 0.000 0.000 -0.001 -0.000 -0.001 0.000 0.000 3.408 0.000 0.000 -1.373 0.000 0.000 0.034 0.001 0.000 0.000 0.000 -0.008 0.056 0.000 3.156 0.020 0.000 -1.164 -0.007 0.000 0.000 0.027 -0.011 -0.002 -0.031 0.016 0.000 0.020 3.269 0.000 -0.007 -1.262 0.000 0.000 -0.017 -0.009 -0.009 0.000 0.000 -1.373 0.000 0.000 1.351 0.000 0.000 -0.026 -0.001 0.000 0.000 0.000 0.008 -0.050 0.000 -1.164 -0.007 0.000 1.181 -0.005 0.000 0.000 -0.022 0.013 0.002 0.031 0.000 0.000 -0.007 -1.262 0.000 -0.005 1.264 0.000 0.000 0.013 0.008 0.011 0.000 0.000 0.034 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.027 -0.017 0.000 -0.022 0.013 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.011 -0.009 0.000 0.013 0.008 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.002 -0.009 0.000 0.002 0.011 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2997940 Edisp (eV): -12.73450 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.00805 1161.00805 1161.00805 Ewald -5484.73470 -8403.41800 -7185.13139 0.00000 -0.00000 435.20286 Hartree 5780.58161 3862.59187 4365.08358 -0.00004 -0.00002 300.34139 E(xc) -2509.90784 -2514.71499 -2510.64474 0.00015 0.00003 1.27767 Local -8590.13740 -3970.16448 -5459.54587 0.00185 0.00002 -715.72181 n-local -688.62152 -697.23639 -686.96204 -0.01421 0.00008 -1.53345 augment 157.55544 171.05181 155.28777 -0.00180 0.00002 -0.23773 Kinetic 10188.56619 10405.41440 10175.68613 0.06103 0.00253 -18.91325 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.68434 -15.11433 -13.75879 -0.00000 0.00000 0.38143 ------------------------------------------------------------------------------------- Total 0.62549 -0.58207 1.02271 0.00000 0.00000 0.79712 in kB 0.67382 -0.62704 1.10172 0.00000 0.00000 0.85870 external pressure = 0.38 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.27 direct lattice vectors reciprocal lattice vectors 19.773998779 0.000000000 -0.227467627 0.050628253 -0.062805250 0.004937063 9.886999389 7.961117864 -0.113733814 0.000000000 0.125610501 0.000000000 -0.922326135 0.000000000 9.458206869 0.001217597 0.000000000 0.105847021 length of vectors 19.775307058 12.694293598 9.503071223 0.080821372 0.125610501 0.105854024 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.116E+03 -.458E-05 0.488E+02 0.115E+03 0.171E-10 -.490E+02 0.695E+00 0.000E+00 0.251E+00 -.479E-02 -.267E-06 0.513E-03 0.116E+03 0.458E-05 -.488E+02 -.115E+03 -.166E-10 0.490E+02 -.695E+00 0.000E+00 -.251E+00 0.479E-02 0.267E-06 -.513E-03 -.143E+03 -.897E-05 0.731E+02 0.142E+03 0.106E-10 -.728E+02 0.457E+00 0.000E+00 -.279E+00 -.582E-02 0.722E-08 -.720E-03 0.143E+03 0.897E-05 -.731E+02 -.142E+03 -.899E-11 0.728E+02 -.457E+00 0.000E+00 0.279E+00 0.582E-02 -.722E-08 0.720E-03 -.267E+02 -.737E+02 -.626E+02 0.262E+02 0.732E+02 0.631E+02 0.383E+00 0.424E+00 -.400E+00 -.460E-02 -.141E-02 0.980E-03 0.267E+02 -.737E+02 0.626E+02 -.262E+02 0.732E+02 -.631E+02 -.383E+00 0.424E+00 0.400E+00 0.460E-02 -.141E-02 -.980E-03 0.267E+02 0.737E+02 0.626E+02 -.262E+02 -.732E+02 -.631E+02 -.383E+00 -.424E+00 0.400E+00 0.460E-02 0.141E-02 -.980E-03 -.267E+02 0.737E+02 -.626E+02 0.262E+02 -.732E+02 0.631E+02 0.383E+00 -.424E+00 -.400E+00 -.460E-02 0.141E-02 0.980E-03 -.824E-12 0.226E-13 -.227E-11 0.288E-12 -.102E-12 -.244E-12 -.101E-27 0.000E+00 0.000E+00 0.799E-13 -.677E-13 0.105E-12 0.476E-13 0.599E-13 0.831E-14 0.326E-12 0.134E-12 -.371E-13 -.303E-27 0.000E+00 -.404E-27 -.868E-12 -.103E-11 -.769E-12 -.377E-13 -.356E-13 -.349E-13 -.470E-12 -.852E-13 -.256E-12 -.202E-27 0.000E+00 0.000E+00 0.745E-12 0.845E-12 0.329E-12 -.414E-12 -.463E-12 0.178E-11 -.104E-12 0.305E-12 0.566E-12 -.192E-26 0.000E+00 0.808E-27 0.546E-12 -.152E-12 -.406E-12 0.127E+01 -.250E+01 0.712E+00 -.130E+01 0.263E+01 -.970E+00 0.345E-01 -.120E+00 0.200E+00 0.475E-04 -.190E-03 -.681E-03 -.127E+01 -.250E+01 -.712E+00 0.130E+01 0.263E+01 0.970E+00 -.345E-01 -.120E+00 -.200E+00 -.474E-04 -.189E-03 0.681E-03 -.127E+01 0.250E+01 -.712E+00 0.130E+01 -.263E+01 0.970E+00 -.345E-01 0.120E+00 -.200E+00 -.475E-04 0.190E-03 0.681E-03 0.127E+01 0.250E+01 0.712E+00 -.130E+01 -.263E+01 -.970E+00 0.345E-01 0.120E+00 0.200E+00 0.474E-04 0.189E-03 -.681E-03 -.466E+02 -.118E+01 -.845E+01 0.455E+02 -.502E+00 0.880E+01 0.110E+01 0.169E+01 -.351E+00 -.556E-02 -.495E-02 -.437E-03 0.466E+02 -.118E+01 0.845E+01 -.455E+02 -.502E+00 -.880E+01 -.110E+01 0.169E+01 0.351E+00 0.556E-02 -.495E-02 0.437E-03 0.466E+02 0.118E+01 0.845E+01 -.455E+02 0.502E+00 -.880E+01 -.110E+01 -.169E+01 0.351E+00 0.556E-02 0.495E-02 0.437E-03 -.466E+02 0.118E+01 -.845E+01 0.455E+02 0.502E+00 0.880E+01 0.110E+01 -.169E+01 -.351E+00 -.556E-02 0.495E-02 -.437E-03 0.554E+02 -.752E+01 0.611E+01 -.580E+02 0.910E+01 -.632E+01 0.261E+01 -.160E+01 0.237E+00 0.808E-02 -.989E-03 0.862E-04 -.554E+02 -.752E+01 -.611E+01 0.580E+02 0.910E+01 0.632E+01 -.261E+01 -.160E+01 -.237E+00 -.808E-02 -.989E-03 -.859E-04 -.554E+02 0.752E+01 -.611E+01 0.580E+02 -.910E+01 0.632E+01 -.261E+01 0.160E+01 -.237E+00 -.808E-02 0.989E-03 -.862E-04 0.554E+02 0.752E+01 0.611E+01 -.580E+02 -.910E+01 -.632E+01 0.261E+01 0.160E+01 0.237E+00 0.808E-02 0.989E-03 0.859E-04 -.116E+02 -.105E-05 -.531E+02 0.112E+02 -.321E-12 0.532E+02 0.401E+00 0.000E+00 -.616E-01 -.254E-03 0.379E-06 -.974E-03 0.116E+02 0.105E-05 0.531E+02 -.112E+02 0.108E-11 -.532E+02 -.401E+00 0.000E+00 0.616E-01 0.254E-03 -.379E-06 0.974E-03 0.283E+02 -.335E-05 0.574E+02 -.289E+02 0.230E-13 -.580E+02 0.609E+00 0.000E+00 0.568E+00 -.469E-02 0.276E-06 0.363E-02 -.283E+02 0.335E-05 -.574E+02 0.289E+02 0.233E-12 0.580E+02 -.609E+00 0.000E+00 -.568E+00 0.469E-02 -.276E-06 -.363E-02 0.245E+02 -.813E+02 0.323E+02 -.249E+02 0.814E+02 -.327E+02 0.409E+00 -.740E-01 0.375E+00 -.410E-02 0.322E-03 -.163E-02 -.245E+02 -.813E+02 -.323E+02 0.249E+02 0.814E+02 0.327E+02 -.409E+00 -.740E-01 -.375E+00 0.410E-02 0.322E-03 0.163E-02 -.245E+02 0.813E+02 -.323E+02 0.249E+02 -.814E+02 0.327E+02 -.409E+00 0.740E-01 -.375E+00 0.410E-02 -.322E-03 0.163E-02 0.245E+02 0.813E+02 0.323E+02 -.249E+02 -.814E+02 -.327E+02 0.409E+00 0.740E-01 0.375E+00 -.410E-02 -.322E-03 -.163E-02 0.161E+02 -.229E+03 0.100E+03 -.253E+02 0.265E+03 -.120E+03 0.919E+01 -.356E+02 0.201E+02 -.355E-02 0.166E-02 -.180E-02 -.161E+02 -.229E+03 -.100E+03 0.253E+02 0.265E+03 0.120E+03 -.919E+01 -.356E+02 -.201E+02 0.355E-02 0.166E-02 0.180E-02 -.161E+02 0.229E+03 -.100E+03 0.253E+02 -.265E+03 0.120E+03 -.919E+01 0.356E+02 -.201E+02 0.355E-02 -.166E-02 0.180E-02 0.161E+02 0.229E+03 0.100E+03 -.253E+02 -.265E+03 -.120E+03 0.919E+01 0.356E+02 0.201E+02 -.355E-02 -.166E-02 -.180E-02 0.116E+02 0.218E+03 0.108E+03 -.188E+02 -.255E+03 -.130E+03 0.718E+01 0.367E+02 0.224E+02 -.171E-02 0.124E-02 0.279E-02 -.116E+02 0.218E+03 -.108E+03 0.188E+02 -.255E+03 0.130E+03 -.718E+01 0.367E+02 -.224E+02 0.171E-02 0.124E-02 -.279E-02 -.116E+02 -.218E+03 -.108E+03 0.188E+02 0.255E+03 0.130E+03 -.718E+01 -.367E+02 -.224E+02 0.171E-02 -.124E-02 -.279E-02 0.116E+02 -.218E+03 0.108E+03 -.188E+02 0.255E+03 -.130E+03 0.718E+01 -.367E+02 0.224E+02 -.171E-02 -.124E-02 0.279E-02 0.451E+02 0.926E+01 -.229E+03 -.601E+02 -.108E+02 0.270E+03 0.151E+02 0.146E+01 -.411E+02 -.580E-02 -.462E-02 0.652E-03 -.451E+02 0.926E+01 0.229E+03 0.601E+02 -.108E+02 -.270E+03 -.151E+02 0.146E+01 0.411E+02 0.580E-02 -.462E-02 -.652E-03 -.451E+02 -.926E+01 0.229E+03 0.601E+02 0.108E+02 -.270E+03 -.151E+02 -.146E+01 0.411E+02 0.580E-02 0.462E-02 -.652E-03 0.451E+02 -.926E+01 -.229E+03 -.601E+02 0.108E+02 0.270E+03 0.151E+02 -.146E+01 -.411E+02 -.580E-02 0.462E-02 0.652E-03 -.566E+01 -.203E+03 0.103E+03 -.286E+01 0.237E+03 -.120E+03 0.855E+01 -.346E+02 0.173E+02 -.255E-02 0.324E-02 -.469E-02 0.566E+01 -.203E+03 -.103E+03 0.286E+01 0.237E+03 0.120E+03 -.855E+01 -.346E+02 -.173E+02 0.255E-02 0.324E-02 0.469E-02 0.566E+01 0.203E+03 -.103E+03 0.286E+01 -.237E+03 0.120E+03 -.855E+01 0.346E+02 -.173E+02 0.255E-02 -.324E-02 0.469E-02 -.566E+01 0.203E+03 0.103E+03 -.286E+01 -.237E+03 -.120E+03 0.855E+01 0.346E+02 0.173E+02 -.255E-02 -.324E-02 -.469E-02 0.178E+01 0.186E+03 0.110E+03 -.125E+02 -.217E+03 -.127E+03 0.108E+02 0.314E+02 0.170E+02 -.473E-02 0.603E-02 -.467E-02 -.178E+01 0.186E+03 -.110E+03 0.125E+02 -.217E+03 0.127E+03 -.108E+02 0.314E+02 -.170E+02 0.473E-02 0.603E-02 0.467E-02 -.178E+01 -.186E+03 -.110E+03 0.125E+02 0.217E+03 0.127E+03 -.108E+02 -.314E+02 -.170E+02 0.473E-02 -.603E-02 0.467E-02 0.178E+01 -.186E+03 0.110E+03 -.125E+02 0.217E+03 -.127E+03 0.108E+02 -.314E+02 0.170E+02 -.473E-02 -.603E-02 -.467E-02 0.216E+02 -.203E+02 -.216E+03 -.347E+02 0.218E+02 0.255E+03 0.131E+02 -.148E+01 -.390E+02 -.508E-02 0.410E-03 -.471E-02 -.216E+02 -.203E+02 0.216E+03 0.347E+02 0.218E+02 -.255E+03 -.131E+02 -.148E+01 0.390E+02 0.508E-02 0.410E-03 0.471E-02 -.216E+02 0.203E+02 0.216E+03 0.347E+02 -.218E+02 -.255E+03 -.131E+02 0.148E+01 0.390E+02 0.508E-02 -.410E-03 0.471E-02 0.216E+02 0.203E+02 -.216E+03 -.347E+02 -.218E+02 0.255E+03 0.131E+02 0.148E+01 -.390E+02 -.508E-02 -.410E-03 -.471E-02 -.238E+03 -.512E+02 -.204E+02 0.278E+03 0.578E+02 0.259E+02 -.404E+02 -.661E+01 -.555E+01 -.405E-02 -.147E-02 0.103E-02 0.238E+03 -.512E+02 0.204E+02 -.278E+03 0.578E+02 -.259E+02 0.404E+02 -.661E+01 0.555E+01 0.405E-02 -.147E-02 -.103E-02 0.238E+03 0.512E+02 0.204E+02 -.278E+03 -.578E+02 -.259E+02 0.404E+02 0.661E+01 0.555E+01 0.405E-02 0.147E-02 -.103E-02 -.238E+03 0.512E+02 -.204E+02 0.278E+03 -.578E+02 0.259E+02 -.404E+02 0.661E+01 -.555E+01 -.405E-02 0.147E-02 0.103E-02 -.276E+03 0.214E+02 0.947E+00 0.323E+03 -.242E+02 0.375E+00 -.470E+02 0.286E+01 -.139E+01 -.159E-02 0.210E-02 -.545E-02 0.276E+03 0.214E+02 -.947E+00 -.323E+03 -.242E+02 -.375E+00 0.470E+02 0.286E+01 0.139E+01 0.159E-02 0.210E-02 0.545E-02 0.276E+03 -.214E+02 -.947E+00 -.323E+03 0.242E+02 -.375E+00 0.470E+02 -.286E+01 0.139E+01 0.159E-02 -.210E-02 0.545E-02 -.276E+03 -.214E+02 0.947E+00 0.323E+03 0.242E+02 0.375E+00 -.470E+02 -.286E+01 -.139E+01 -.159E-02 -.210E-02 -.545E-02 -.126E+02 -.932E-05 -.114E+03 -.420E+01 0.348E-11 0.843E+02 0.169E+02 0.000E+00 0.299E+02 0.576E-02 0.213E-06 -.120E-01 0.126E+02 0.932E-05 0.114E+03 0.420E+01 -.265E-11 -.843E+02 -.169E+02 0.000E+00 -.299E+02 -.576E-02 -.213E-06 0.120E-01 -.551E+01 -.306E-05 -.106E+03 0.414E+01 -.548E-11 0.732E+02 0.136E+01 0.000E+00 0.328E+02 -.421E-02 -.247E-06 0.810E-02 0.551E+01 0.306E-05 0.106E+03 -.414E+01 0.477E-11 -.732E+02 -.136E+01 0.000E+00 -.328E+02 0.421E-02 0.247E-06 -.810E-02 0.280E+02 0.507E+02 -.542E+01 -.329E+02 -.188E+02 -.382E+01 0.492E+01 -.319E+02 0.932E+01 -.119E-02 0.814E-03 0.104E-02 -.280E+02 0.507E+02 0.542E+01 0.329E+02 -.188E+02 0.382E+01 -.492E+01 -.319E+02 -.932E+01 0.119E-02 0.814E-03 -.104E-02 -.280E+02 -.507E+02 0.542E+01 0.329E+02 0.188E+02 0.382E+01 -.492E+01 0.319E+02 -.932E+01 0.119E-02 -.814E-03 -.104E-02 0.280E+02 -.507E+02 -.542E+01 -.329E+02 0.188E+02 -.382E+01 0.492E+01 0.319E+02 0.932E+01 -.119E-02 -.814E-03 0.104E-02 0.247E+02 -.116E+03 0.139E+03 -.637E+02 0.113E+03 -.150E+03 0.389E+02 0.322E+01 0.110E+02 0.577E-03 -.706E-03 -.111E-01 -.247E+02 -.116E+03 -.139E+03 0.637E+02 0.113E+03 0.150E+03 -.389E+02 0.322E+01 -.110E+02 -.576E-03 -.706E-03 0.111E-01 -.247E+02 0.116E+03 -.139E+03 0.637E+02 -.113E+03 0.150E+03 -.389E+02 -.322E+01 -.110E+02 -.577E-03 0.706E-03 0.111E-01 0.247E+02 0.116E+03 0.139E+03 -.637E+02 -.113E+03 -.150E+03 0.389E+02 -.322E+01 0.110E+02 0.576E-03 0.706E-03 -.111E-01 0.147E+02 0.859E+02 0.112E+03 -.506E+02 -.707E+02 -.117E+03 0.359E+02 -.151E+02 0.569E+01 0.763E-02 0.379E-02 0.851E-02 -.147E+02 0.859E+02 -.112E+03 0.506E+02 -.707E+02 0.117E+03 -.359E+02 -.151E+02 -.569E+01 -.763E-02 0.379E-02 -.851E-02 -.147E+02 -.859E+02 -.112E+03 0.506E+02 0.707E+02 0.117E+03 -.359E+02 0.151E+02 -.569E+01 -.763E-02 -.379E-02 -.851E-02 0.147E+02 -.859E+02 0.112E+03 -.506E+02 0.707E+02 -.117E+03 0.359E+02 0.151E+02 0.569E+01 0.763E-02 -.379E-02 0.851E-02 -.229E+02 0.267E+02 -.271E+02 0.447E+02 -.450E+01 0.399E+02 -.218E+02 -.222E+02 -.128E+02 -.200E-02 -.130E-03 -.216E-02 0.229E+02 0.267E+02 0.271E+02 -.447E+02 -.450E+01 -.399E+02 0.218E+02 -.222E+02 0.128E+02 0.200E-02 -.130E-03 0.216E-02 0.229E+02 -.267E+02 0.271E+02 -.447E+02 0.450E+01 -.399E+02 0.218E+02 0.222E+02 0.128E+02 0.200E-02 0.130E-03 0.216E-02 -.229E+02 -.267E+02 -.271E+02 0.447E+02 0.450E+01 0.399E+02 -.218E+02 0.222E+02 -.128E+02 -.200E-02 0.130E-03 -.216E-02 0.456E+02 -.579E-05 -.472E+02 -.751E+02 -.233E-11 0.248E+02 0.294E+02 -.542E-19 0.224E+02 -.762E-02 -.117E-06 0.213E-02 -.456E+02 0.579E-05 0.472E+02 0.751E+02 0.280E-11 -.248E+02 -.294E+02 0.542E-19 -.224E+02 0.762E-02 0.117E-06 -.213E-02 -.735E+02 -.932E-05 -.269E+02 0.811E+02 0.868E-12 0.276E+02 -.771E+01 -.212E-21 -.591E+00 -.144E-02 0.595E-07 -.113E-02 0.735E+02 0.932E-05 0.269E+02 -.811E+02 -.718E-12 -.276E+02 0.771E+01 0.212E-21 0.591E+00 0.144E-02 -.595E-07 0.113E-02 0.227E+02 -.793E-06 -.945E+02 -.257E+02 0.331E-12 0.102E+03 0.307E+01 0.000E+00 -.780E+01 -.237E-03 0.717E-07 -.392E-03 -.227E+02 0.793E-06 0.945E+02 0.257E+02 -.211E-12 -.102E+03 -.307E+01 0.000E+00 0.780E+01 0.237E-03 -.717E-07 0.392E-03 -.521E+02 -.416E-06 -.437E+02 0.588E+02 -.890E-12 0.471E+02 -.667E+01 0.000E+00 -.334E+01 -.176E-02 -.502E-07 0.182E-03 0.521E+02 0.416E-06 0.437E+02 -.588E+02 0.782E-12 -.471E+02 0.667E+01 0.000E+00 0.334E+01 0.176E-02 0.502E-07 -.182E-03 0.529E+02 -.154E-05 -.834E+02 -.586E+02 -.157E-11 0.897E+02 0.582E+01 0.000E+00 -.612E+01 0.374E-03 -.207E-07 0.187E-03 -.529E+02 0.154E-05 0.834E+02 0.586E+02 0.143E-11 -.897E+02 -.582E+01 0.000E+00 0.612E+01 -.374E-03 0.207E-07 -.187E-03 -.337E+02 0.271E+02 -.488E+02 0.379E+02 -.290E+02 0.539E+02 -.419E+01 0.187E+01 -.515E+01 -.138E-03 0.385E-04 0.250E-03 0.337E+02 0.271E+02 0.488E+02 -.379E+02 -.290E+02 -.539E+02 0.419E+01 0.187E+01 0.515E+01 0.138E-03 0.384E-04 -.250E-03 0.337E+02 -.271E+02 0.488E+02 -.379E+02 0.290E+02 -.539E+02 0.419E+01 -.187E+01 0.515E+01 0.138E-03 -.385E-04 -.250E-03 -.337E+02 -.271E+02 -.488E+02 0.379E+02 0.290E+02 0.539E+02 -.419E+01 -.187E+01 -.515E+01 -.138E-03 -.384E-04 0.250E-03 0.405E+02 0.640E+02 0.204E+02 -.447E+02 -.700E+02 -.226E+02 0.412E+01 0.605E+01 0.215E+01 -.731E-03 0.552E-04 0.246E-03 -.405E+02 0.640E+02 -.204E+02 0.447E+02 -.700E+02 0.226E+02 -.412E+01 0.605E+01 -.215E+01 0.731E-03 0.551E-04 -.246E-03 -.405E+02 -.640E+02 -.204E+02 0.447E+02 0.700E+02 0.226E+02 -.412E+01 -.605E+01 -.215E+01 0.731E-03 -.552E-04 -.246E-03 0.405E+02 -.640E+02 0.204E+02 -.447E+02 0.700E+02 -.226E+02 0.412E+01 -.605E+01 0.215E+01 -.731E-03 -.551E-04 0.246E-03 -.572E+02 -.167E+02 0.560E+02 0.637E+02 0.159E+02 -.610E+02 -.643E+01 0.894E+00 0.489E+01 -.143E-02 -.311E-04 -.329E-03 0.572E+02 -.167E+02 -.560E+02 -.637E+02 0.159E+02 0.610E+02 0.643E+01 0.894E+00 -.489E+01 0.143E-02 -.310E-04 0.329E-03 0.572E+02 0.167E+02 -.560E+02 -.637E+02 -.159E+02 0.610E+02 0.643E+01 -.894E+00 -.489E+01 0.143E-02 0.311E-04 0.329E-03 -.572E+02 0.167E+02 0.560E+02 0.637E+02 -.159E+02 -.610E+02 -.643E+01 -.894E+00 0.489E+01 -.143E-02 0.310E-04 -.329E-03 -.332E+02 -.445E+02 -.231E+02 0.359E+02 0.478E+02 0.297E+02 -.278E+01 -.326E+01 -.660E+01 -.599E-03 0.742E-04 -.719E-03 0.332E+02 -.445E+02 0.231E+02 -.359E+02 0.478E+02 -.297E+02 0.278E+01 -.326E+01 0.660E+01 0.599E-03 0.741E-04 0.719E-03 0.332E+02 0.445E+02 0.231E+02 -.359E+02 -.478E+02 -.297E+02 0.278E+01 0.326E+01 0.660E+01 0.599E-03 -.742E-04 0.719E-03 -.332E+02 0.445E+02 -.231E+02 0.359E+02 -.478E+02 0.297E+02 -.278E+01 0.326E+01 -.660E+01 -.599E-03 -.741E-04 -.719E-03 -.554E+02 0.284E+02 0.609E+02 0.613E+02 -.295E+02 -.669E+02 -.580E+01 0.106E+01 0.595E+01 -.620E-03 0.447E-03 0.877E-03 0.554E+02 0.284E+02 -.609E+02 -.613E+02 -.295E+02 0.669E+02 0.580E+01 0.106E+01 -.595E+01 0.621E-03 0.447E-03 -.877E-03 0.554E+02 -.284E+02 -.609E+02 -.613E+02 0.295E+02 0.669E+02 0.580E+01 -.106E+01 -.595E+01 0.620E-03 -.447E-03 -.877E-03 -.554E+02 -.284E+02 0.609E+02 0.613E+02 0.295E+02 -.669E+02 -.580E+01 -.106E+01 0.595E+01 -.621E-03 -.447E-03 0.877E-03 -.259E+02 0.479E+02 -.251E+02 0.281E+02 -.519E+02 0.316E+02 -.212E+01 0.396E+01 -.654E+01 -.149E-03 0.730E-03 0.297E-03 0.259E+02 0.479E+02 0.251E+02 -.281E+02 -.519E+02 -.316E+02 0.212E+01 0.396E+01 0.654E+01 0.149E-03 0.730E-03 -.297E-03 0.259E+02 -.479E+02 0.251E+02 -.281E+02 0.519E+02 -.316E+02 0.212E+01 -.396E+01 0.654E+01 0.149E-03 -.730E-03 -.297E-03 -.259E+02 -.479E+02 -.251E+02 0.281E+02 0.519E+02 0.316E+02 -.212E+01 -.396E+01 -.654E+01 -.149E-03 -.730E-03 0.297E-03 -.491E+01 0.798E+02 0.158E+00 0.567E+01 -.875E+02 -.107E+01 -.801E+00 0.766E+01 0.934E+00 -.482E-03 0.324E-03 -.310E-03 0.491E+01 0.798E+02 -.158E+00 -.567E+01 -.875E+02 0.107E+01 0.801E+00 0.766E+01 -.934E+00 0.482E-03 0.324E-03 0.310E-03 0.491E+01 -.798E+02 -.158E+00 -.567E+01 0.875E+02 0.107E+01 0.801E+00 -.766E+01 -.934E+00 0.482E-03 -.324E-03 0.310E-03 -.491E+01 -.798E+02 0.158E+00 0.567E+01 0.875E+02 -.107E+01 -.801E+00 -.766E+01 0.934E+00 -.482E-03 -.324E-03 -.310E-03 0.468E+02 -.115E+02 0.187E+02 -.538E+02 0.133E+02 -.222E+02 0.697E+01 -.180E+01 0.345E+01 -.117E-02 0.530E-04 -.540E-03 -.468E+02 -.115E+02 -.187E+02 0.538E+02 0.133E+02 0.222E+02 -.697E+01 -.180E+01 -.345E+01 0.117E-02 0.530E-04 0.540E-03 -.468E+02 0.115E+02 -.187E+02 0.538E+02 -.133E+02 0.222E+02 -.697E+01 0.180E+01 -.345E+01 0.117E-02 -.530E-04 0.540E-03 0.468E+02 0.115E+02 0.187E+02 -.538E+02 -.133E+02 -.222E+02 0.697E+01 0.180E+01 0.345E+01 -.117E-02 -.530E-04 -.540E-03 -.580E+02 -.449E-05 0.157E+02 0.652E+02 0.274E-13 -.182E+02 -.714E+01 0.424E-21 0.243E+01 -.365E-03 0.243E-08 0.141E-03 0.580E+02 0.449E-05 -.157E+02 -.652E+02 0.331E-13 0.182E+02 0.714E+01 -.424E-21 -.243E+01 0.365E-03 -.243E-08 -.141E-03 0.119E+02 -.652E-07 -.778E+02 -.121E+02 -.199E-12 0.858E+02 0.167E+00 0.169E-20 -.806E+01 -.108E-02 -.172E-07 0.437E-04 -.119E+02 0.652E-07 0.778E+02 0.121E+02 0.114E-11 -.858E+02 -.167E+00 -.169E-20 0.806E+01 0.108E-02 0.172E-07 -.437E-04 ----------------------------------------------------------------------------------------------- -.171E-09 -.176E-09 0.241E-09 0.357E-12 -.601E-12 -.284E-12 0.888E-15 0.200E-14 -.533E-14 -.534E-11 -.751E-11 -.190E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45417 0.00000 3.91216 -0.045459 -0.000000 -0.021312 5.39750 0.00000 5.31858 0.045459 -0.000000 0.021312 2.84279 0.00000 8.59328 0.046692 -0.000000 0.023943 16.00888 0.00000 0.63746 -0.046692 -0.000000 -0.023943 22.89449 4.89580 7.71223 -0.037448 0.016473 0.000838 15.73118 4.89580 1.29104 0.037448 0.016473 -0.000838 5.84418 3.06531 1.40477 0.037448 -0.016473 -0.000838 13.00749 3.06531 7.82597 -0.037448 -0.016473 0.000838 9.42584 0.00000 4.61537 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.48234 3.98056 4.67224 0.000000 -0.000000 0.000000 14.36934 3.98056 4.55850 0.000000 -0.000000 0.000000 19.58233 4.01519 2.14899 0.014279 -0.001099 -0.057246 19.04334 4.01519 6.85428 -0.014279 -0.001099 0.057246 9.15634 3.94593 6.96802 -0.014279 0.001099 0.057246 9.69533 3.94593 2.26272 0.014279 0.001099 -0.057246 21.23476 5.26259 4.65360 -0.019693 -0.001962 0.021256 17.39092 5.26259 4.34967 0.019693 -0.001962 -0.021256 7.50392 2.69852 4.46340 0.019693 0.001962 -0.021256 11.34776 2.69852 4.76734 -0.019693 0.001962 0.021256 16.94766 2.73630 9.16944 -0.027395 -0.030923 0.000153 21.67802 2.73630 -0.16617 0.027395 -0.030923 -0.000153 11.79102 5.22481 -0.05243 0.027395 0.030923 -0.000153 7.06066 5.22481 9.28317 -0.027395 0.030923 0.000153 3.86733 0.00000 2.36611 0.071130 -0.000000 0.080748 14.98434 0.00000 6.86463 -0.071130 -0.000000 -0.080748 2.10242 0.00000 5.49820 0.014648 -0.000000 0.015884 16.74925 0.00000 3.73253 -0.014648 -0.000000 -0.015884 23.32334 6.17147 1.06000 -0.013396 0.013586 -0.010930 15.30234 6.17147 7.94328 0.013396 0.013586 0.010930 5.41534 1.78965 8.05701 0.013396 -0.013586 0.010930 13.43634 1.78965 1.17373 -0.013396 -0.013586 -0.010930 20.31462 3.86840 8.43207 0.025209 -0.042743 0.063260 18.31105 3.86840 0.57120 -0.025209 -0.042743 -0.063260 8.42405 4.09272 0.68494 -0.025209 0.042743 -0.063260 10.42762 4.09272 8.54580 0.025209 0.042743 0.063260 20.86298 4.14889 3.75628 -0.044434 -0.029302 -0.010286 17.76269 4.14889 5.24699 0.044434 -0.029302 0.010286 7.87569 3.81223 5.36072 0.044434 0.029302 0.010286 10.97598 3.81223 3.87001 -0.044434 0.029302 -0.010286 20.61832 5.07987 5.97954 -0.020526 -0.020534 0.018896 18.00735 5.07987 3.02373 0.020526 -0.020534 -0.018896 8.12035 2.88125 3.13747 0.020526 0.020534 -0.018896 10.73132 2.88125 6.09327 -0.020526 0.020534 0.018896 20.79901 6.56306 4.04414 -0.024306 0.068701 -0.041540 17.82666 6.56306 4.95914 0.024306 0.068701 0.041540 7.93966 1.39806 5.07287 0.024306 -0.068701 0.041540 10.91201 1.39806 4.15787 -0.024306 -0.068701 -0.041540 20.22007 1.45111 8.69201 0.042109 0.091077 0.066913 18.40561 1.45111 0.31126 -0.042109 0.091077 -0.066913 8.51861 6.51000 0.42499 -0.042109 -0.091077 -0.066913 10.33307 6.51000 8.80575 0.042109 -0.091077 0.066913 21.13587 2.93363 1.20851 0.032700 -0.038584 -0.082163 17.48980 2.93363 7.79476 -0.032700 -0.038584 0.082163 7.60280 5.02748 7.90850 -0.032700 0.038584 0.082163 11.24887 5.02748 1.32224 0.032700 0.038584 -0.082163 22.71656 5.34095 4.79952 0.032601 0.003428 -0.017925 15.90911 5.34095 4.20375 -0.032601 0.003428 0.017925 6.02211 2.62016 4.31749 -0.032601 -0.003428 0.017925 12.82956 2.62016 4.91325 0.032601 -0.003428 -0.017925 3.37271 2.65223 0.08647 -0.071629 0.026221 -0.034686 15.47896 2.65223 9.14426 0.071629 0.026221 0.034686 25.36596 5.30889 9.03053 0.071629 -0.026221 0.034686 13.25971 5.30889 -0.02726 -0.071629 -0.026221 -0.034686 0.78881 0.00000 1.89681 0.121465 -0.000000 0.113415 18.06286 0.00000 7.33393 -0.121465 -0.000000 -0.113415 9.94639 0.00000 6.55964 -0.029970 -0.000000 -0.031216 8.90528 0.00000 2.67110 0.029970 -0.000000 0.031216 3.55971 2.67941 5.98262 0.018010 0.051397 0.059466 15.29196 2.67941 3.24812 -0.018010 0.051397 -0.059466 25.17896 5.28171 3.13439 -0.018010 -0.051397 -0.059466 13.44671 5.28171 5.86888 0.018010 -0.051397 0.059466 20.32093 5.81740 1.42093 -0.042114 -0.032551 -0.036820 18.30474 5.81740 7.58234 0.042114 -0.032551 0.036820 8.41774 2.14372 7.69607 0.042114 0.032551 0.036820 10.43393 2.14372 1.53467 -0.042114 0.032551 -0.036820 19.56519 2.15758 6.06485 0.038702 0.067500 0.034872 19.06049 2.15758 2.93843 -0.038702 0.067500 -0.034872 9.17349 5.80353 3.05216 -0.038702 -0.067500 -0.034872 9.67819 5.80353 6.17858 0.038702 -0.067500 0.034872 3.58400 2.99823 3.10971 -0.004356 0.016920 -0.001764 15.26767 2.99823 6.12103 0.004356 0.016920 0.001764 25.15467 4.96289 6.00730 0.004356 -0.016920 0.001764 13.47100 4.96289 2.99597 -0.004356 -0.016920 -0.001764 12.19011 0.00000 7.94479 -0.049985 -0.000000 -0.001517 6.66156 0.00000 1.28595 0.049985 -0.000000 0.001517 1.77493 0.00000 1.98752 -0.130004 -0.000000 0.078914 17.07674 0.00000 7.24322 0.130004 -0.000000 -0.078914 0.43990 0.00000 2.80684 0.072051 -0.000000 -0.079543 18.41177 0.00000 6.42390 -0.072051 -0.000000 0.079543 10.83111 0.00000 7.01926 0.002333 -0.000000 0.041314 8.02056 0.00000 2.21148 -0.002333 -0.000000 -0.041314 9.28215 0.00000 7.26850 0.115282 -0.000000 0.083072 9.56952 0.00000 1.96224 -0.115282 -0.000000 -0.083072 4.16738 2.38084 6.73056 -0.028099 -0.011728 -0.015596 14.68429 2.38084 2.50018 0.028099 -0.011728 0.015596 24.57129 5.58028 2.38644 0.028099 0.011728 0.015596 14.05438 5.58028 6.61683 -0.028099 0.011728 -0.015596 3.03883 1.87901 5.71420 -0.043783 0.030348 -0.005896 15.81284 1.87901 3.51654 0.043783 0.030348 0.005896 25.69984 6.08210 3.40281 0.043783 -0.030348 0.005896 12.92583 6.08210 5.60047 -0.043783 -0.030348 -0.005896 21.10987 5.71025 0.84637 0.074597 -0.020428 -0.040845 17.51580 5.71025 8.15690 -0.074597 -0.020428 0.040845 7.62880 2.25087 8.27063 -0.074597 0.020428 0.040845 11.22287 2.25087 0.96011 0.074597 0.020428 -0.040845 20.68843 6.22251 2.24413 -0.090501 0.054916 0.009347 17.93724 6.22251 6.75914 0.090501 0.054916 -0.009347 8.05024 1.73860 6.87288 0.090501 -0.054916 -0.009347 10.80143 1.73860 2.35786 -0.090501 -0.054916 0.009347 20.25699 2.02973 5.38974 0.075541 -0.007542 -0.040264 18.36868 2.02973 3.61353 -0.075541 -0.007542 0.040264 8.48168 5.93139 3.72726 -0.075541 0.007542 0.040264 10.36999 5.93139 5.50347 0.075541 0.007542 -0.040264 19.85372 1.66061 6.86785 0.084855 -0.015166 0.019442 18.77195 1.66061 2.13542 -0.084855 -0.015166 -0.019442 8.88495 6.30051 2.24916 -0.084855 0.015166 -0.019442 9.96672 6.30051 6.98158 0.084855 0.015166 0.019442 3.67877 2.02177 2.98634 -0.004830 -0.019826 0.030333 15.17290 2.02177 6.24440 0.004830 -0.019826 -0.030333 25.05990 5.93935 6.13066 0.004830 0.019826 -0.030333 13.56577 5.93935 2.87261 -0.004830 0.019826 0.030333 22.49436 3.20755 2.45317 0.013219 0.013458 -0.021743 16.13132 3.20755 6.55010 -0.013219 0.013458 0.021743 6.24432 4.75357 6.66383 -0.013219 -0.013458 0.021743 12.60736 4.75357 2.56690 0.013219 -0.013458 -0.021743 13.13606 0.00000 7.65003 0.028765 -0.000000 -0.058742 5.71561 0.00000 1.58071 -0.028765 -0.000000 0.058742 12.19432 0.00000 8.92823 -0.076178 -0.000000 -0.067980 6.65736 0.00000 0.30251 0.076178 -0.000000 0.067980 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9392891313 eV energy without entropy= -688.9392891313 energy(sigma->0) = -688.93928913 d Force = 0.1682224E-01[ 0.120E-01, 0.217E-01] d Energy = 0.1742891E-01-0.607E-03 d Force = 0.7495050E+00[ 0.769E+00, 0.730E+00] d Ewald = 0.5018741E+00 0.248E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017429 1 .order -0.017363 -0.022513 -0.012213 (g-gl).g = 0.643E-01 g.g = 0.653E-01 gl.gl = 0.708E-01 g(Force) = 0.634E-01 g(Stress)= 0.185E-02 ortho = 0.202E-03 gamma = 0.90866 trial = 0.34386 opt step = 0.72120 (harmonic = 0.75157) maximal distance =0.03707282 next E = -688.946077 (d E = -0.02422) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2926875E-02 (-0.4723956E+00) number of electron 559.9999994 magnetization augmentation part 35.1237611 magnetization free energy = -0.676207709833E+03 energy without entropy= -0.676207709833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7926032E-02 (-0.9790574E-02) number of electron 559.9999994 magnetization augmentation part 35.1183495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0601 1.0601 free energy = -0.676215635866E+03 energy without entropy= -0.676215635866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6428999E-03 (-0.2176948E-03) number of electron 559.9999994 magnetization augmentation part 35.1166125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4634 1.0438 1.8829 free energy = -0.676214992966E+03 energy without entropy= -0.676214992966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.4110995E-04 (-0.1371670E-03) number of electron 559.9999994 magnetization augmentation part 35.1174275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4209 2.2109 1.0259 1.0259 free energy = -0.676214951856E+03 energy without entropy= -0.676214951856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.7455623E-05 (-0.2073916E-04) number of electron 559.9999994 magnetization augmentation part 35.1179878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3794 2.4199 1.1304 1.1304 0.8369 free energy = -0.676214959311E+03 energy without entropy= -0.676214959311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9559371E-06 (-0.4504820E-05) number of electron 559.9999994 magnetization augmentation part 35.1179878 magnetization free energy = -0.676214960267E+03 energy without entropy= -0.676214960267E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3411 2 -35.3411 3 -34.9722 4 -34.9722 5 -34.8373 6 -34.8373 7 -34.8373 8 -34.8373 9 -38.8612 10 -38.9344 11 -38.8278 12 -38.8278 13 -38.8739 14 -38.8739 15 -38.8739 16 -38.8739 17 -95.0017 18 -95.0017 19 -95.0017 20 -95.0017 21 -94.7533 22 -94.7533 23 -94.7533 24 -94.7533 25 -93.7098 26 -93.7098 27 -93.2599 28 -93.2599 29 -93.0439 30 -93.0439 31 -93.0439 32 -93.0439 33 -74.3388 34 -74.3388 35 -74.3388 36 -74.3388 37 -74.5136 38 -74.5136 39 -74.5136 40 -74.5136 41 -74.5011 42 -74.5011 43 -74.5011 44 -74.5011 45 -74.6836 46 -74.6836 47 -74.6836 48 -74.6836 49 -74.5158 50 -74.5158 51 -74.5158 52 -74.5158 53 -74.3960 54 -74.3960 55 -74.3960 56 -74.3960 57 -74.5946 58 -74.5946 59 -74.5946 60 -74.5946 61 -74.0533 62 -74.0533 63 -74.0533 64 -74.0533 65 -74.9859 66 -74.9859 67 -74.6097 68 -74.6097 69 -74.8839 70 -74.8839 71 -74.8839 72 -74.8839 73 -74.8411 74 -74.8411 75 -74.8411 76 -74.8411 77 -75.1215 78 -75.1215 79 -75.1215 80 -75.1215 81 -74.9415 82 -74.9415 83 -74.9415 84 -74.9415 85 -74.7545 86 -74.7545 87 -38.4205 88 -38.4205 89 -38.8373 90 -38.8373 91 -37.7947 92 -37.7947 93 -38.6690 94 -38.6690 95 -38.0129 96 -38.0129 97 -38.0129 98 -38.0129 99 -38.3574 100 -38.3574 101 -38.3574 102 -38.3574 103 -38.3655 104 -38.3655 105 -38.3655 106 -38.3655 107 -38.4097 108 -38.4096 109 -38.4097 110 -38.4096 111 -38.8616 112 -38.8616 113 -38.8616 114 -38.8616 115 -38.5673 116 -38.5672 117 -38.5673 118 -38.5672 119 -38.4836 120 -38.4835 121 -38.4836 122 -38.4835 123 -38.2447 124 -38.2447 125 -38.2447 126 -38.2447 127 -38.3135 128 -38.3135 129 -38.3866 130 -38.3866 E-fermi : -0.0561 XC(G=0): -8.6701 alpha+bet : -7.9198 Fermi energy: -0.0560707051 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0632 2.00000 2 -28.0632 2.00000 3 -27.7110 2.00000 4 -27.7109 2.00000 5 -27.5743 2.00000 6 -27.5743 2.00000 7 -27.5657 2.00000 8 -27.5656 2.00000 9 -23.4820 2.00000 10 -23.4718 2.00000 11 -23.4241 2.00000 12 -23.4201 2.00000 13 -23.1514 2.00000 14 -23.1457 2.00000 15 -23.0813 2.00000 16 -23.0765 2.00000 17 -19.9370 2.00000 18 -19.8893 2.00000 19 -19.8697 2.00000 20 -19.8226 2.00000 21 -19.7540 2.00000 22 -19.7263 2.00000 23 -19.7205 2.00000 24 -19.7137 2.00000 25 -19.6521 2.00000 26 -19.6426 2.00000 27 -19.6405 2.00000 28 -19.6277 2.00000 29 -19.6199 2.00000 30 -19.5892 2.00000 31 -19.5253 2.00000 32 -19.5216 2.00000 33 -19.4921 2.00000 34 -19.4899 2.00000 35 -19.4587 2.00000 36 -19.4522 2.00000 37 -19.3103 2.00000 38 -19.2704 2.00000 39 -19.2370 2.00000 40 -19.2305 2.00000 41 -19.2191 2.00000 42 -19.2162 2.00000 43 -19.2037 2.00000 44 -19.1904 2.00000 45 -19.1896 2.00000 46 -19.1527 2.00000 47 -19.1308 2.00000 48 -19.1008 2.00000 49 -19.0755 2.00000 50 -19.0701 2.00000 51 -19.0142 2.00000 52 -18.9808 2.00000 53 -18.9743 2.00000 54 -18.9742 2.00000 55 -18.9237 2.00000 56 -18.9128 2.00000 57 -18.9084 2.00000 58 -18.9044 2.00000 59 -18.8384 2.00000 60 -18.8242 2.00000 61 -18.7762 2.00000 62 -18.7575 2.00000 63 -13.3825 2.00000 64 -13.3808 2.00000 65 -12.8616 2.00000 66 -12.8581 2.00000 67 -12.7983 2.00000 68 -12.7979 2.00000 69 -12.6785 2.00000 70 -12.6736 2.00000 71 -11.5775 2.00000 72 -11.5772 2.00000 73 -11.5664 2.00000 74 -11.5647 2.00000 75 -11.5324 2.00000 76 -11.5324 2.00000 77 -11.2387 2.00000 78 -11.2374 2.00000 79 -11.2227 2.00000 80 -11.2175 2.00000 81 -11.2052 2.00000 82 -11.2046 2.00000 83 -11.1679 2.00000 84 -11.1604 2.00000 85 -11.1236 2.00000 86 -11.1182 2.00000 87 -11.0946 2.00000 88 -11.0899 2.00000 89 -11.0691 2.00000 90 -11.0647 2.00000 91 -11.0643 2.00000 92 -11.0617 2.00000 93 -11.0465 2.00000 94 -11.0456 2.00000 95 -9.4781 2.00000 96 -9.3114 2.00000 97 -9.2949 2.00000 98 -9.1537 2.00000 99 -9.1072 2.00000 100 -8.9090 2.00000 101 -8.8830 2.00000 102 -8.7287 2.00000 103 -8.0084 2.00000 104 -7.8404 2.00000 105 -7.8004 2.00000 106 -7.7276 2.00000 107 -7.6833 2.00000 108 -7.6702 2.00000 109 -7.5891 2.00000 110 -7.5599 2.00000 111 -7.4979 2.00000 112 -7.4556 2.00000 113 -7.4537 2.00000 114 -7.4529 2.00000 115 -7.4197 2.00000 116 -7.3733 2.00000 117 -7.3499 2.00000 118 -7.3440 2.00000 119 -7.3407 2.00000 120 -7.2932 2.00000 121 -7.2788 2.00000 122 -7.2752 2.00000 123 -7.2080 2.00000 124 -7.1199 2.00000 125 -7.0452 2.00000 126 -7.0441 2.00000 127 -6.9904 2.00000 128 -6.8859 2.00000 129 -6.8070 2.00000 130 -6.7852 2.00000 131 -6.6642 2.00000 132 -6.6616 2.00000 133 -6.6574 2.00000 134 -6.6089 2.00000 135 -6.5929 2.00000 136 -6.5047 2.00000 137 -6.4206 2.00000 138 -6.4087 2.00000 139 -6.3673 2.00000 140 -6.2668 2.00000 141 -6.2582 2.00000 142 -6.2371 2.00000 143 -6.1094 2.00000 144 -6.0970 2.00000 145 -5.9878 2.00000 146 -5.9815 2.00000 147 -5.7756 2.00000 148 -5.7320 2.00000 149 -5.3087 2.00000 150 -5.2736 2.00000 151 -5.0544 2.00000 152 -4.9956 2.00000 153 -4.9006 2.00000 154 -4.8976 2.00000 155 -4.8619 2.00000 156 -4.7958 2.00000 157 -4.7841 2.00000 158 -4.6644 2.00000 159 -4.5390 2.00000 160 -4.5182 2.00000 161 -4.4942 2.00000 162 -4.4596 2.00000 163 -4.3728 2.00000 164 -4.3721 2.00000 165 -4.3451 2.00000 166 -4.3039 2.00000 167 -4.1913 2.00000 168 -4.1901 2.00000 169 -3.7859 2.00000 170 -3.7640 2.00000 171 -3.7439 2.00000 172 -3.6722 2.00000 173 -3.6505 2.00000 174 -3.6150 2.00000 175 -3.5578 2.00000 176 -3.5234 2.00000 177 -3.5007 2.00000 178 -3.4829 2.00000 179 -3.4372 2.00000 180 -3.3701 2.00000 181 -3.3127 2.00000 182 -3.3050 2.00000 183 -3.2906 2.00000 184 -3.2864 2.00000 185 -3.2150 2.00000 186 -3.2066 2.00000 187 -3.1938 2.00000 188 -3.1679 2.00000 189 -3.1538 2.00000 190 -3.1362 2.00000 191 -3.0670 2.00000 192 -2.9972 2.00000 193 -2.9773 2.00000 194 -2.9515 2.00000 195 -2.9239 2.00000 196 -2.8686 2.00000 197 -2.8566 2.00000 198 -2.8434 2.00000 199 -2.8411 2.00000 200 -2.7967 2.00000 201 -2.7931 2.00000 202 -2.7170 2.00000 203 -2.6315 2.00000 204 -2.6209 2.00000 205 -2.5848 2.00000 206 -2.5728 2.00000 207 -2.5540 2.00000 208 -2.5287 2.00000 209 -2.4064 2.00000 210 -2.3926 2.00000 211 -2.2870 2.00000 212 -2.2533 2.00000 213 -2.2466 2.00000 214 -2.2349 2.00000 215 -2.1773 2.00000 216 -2.1738 2.00000 217 -2.1563 2.00000 218 -2.1368 2.00000 219 -2.0789 2.00000 220 -2.0240 2.00000 221 -1.9956 2.00000 222 -1.8872 2.00000 223 -1.8715 2.00000 224 -1.8585 2.00000 225 -1.7407 2.00000 226 -1.7390 2.00000 227 -1.7127 2.00000 228 -1.6689 2.00000 229 -1.5526 2.00000 230 -1.5412 2.00000 231 -1.5131 2.00000 232 -1.5110 2.00000 233 -1.4669 2.00000 234 -1.4621 2.00000 235 -1.3825 2.00000 236 -1.3370 2.00000 237 -1.2988 2.00000 238 -1.2790 2.00000 239 -1.2257 2.00000 240 -1.2010 2.00000 241 -1.1991 2.00000 242 -1.1821 2.00000 243 -1.1803 2.00000 244 -1.1526 2.00000 245 -1.1489 2.00000 246 -1.1126 2.00000 247 -1.1096 2.00000 248 -1.0786 2.00000 249 -1.0549 2.00000 250 -1.0533 2.00000 251 -1.0488 2.00000 252 -1.0104 2.00000 253 -0.9666 2.00000 254 -0.9592 2.00000 255 -0.9589 2.00000 256 -0.9460 2.00000 257 -0.9305 2.00000 258 -0.9075 2.00000 259 -0.9071 2.00000 260 -0.8884 2.00000 261 -0.8651 2.00000 262 -0.8629 2.00000 263 -0.8222 2.00000 264 -0.8204 2.00000 265 -0.8184 2.00000 266 -0.7832 2.00000 267 -0.7592 2.00000 268 -0.7422 2.00000 269 -0.7297 2.00000 270 -0.7271 2.00000 271 -0.6701 2.00000 272 -0.6578 2.00000 273 -0.6356 2.00000 274 -0.6311 2.00000 275 -0.5889 2.00000 276 -0.5872 2.00000 277 -0.5613 2.00000 278 -0.5288 2.00000 279 -0.3217 2.00000 280 -0.3147 2.00000 281 4.6916 0.00000 282 5.8438 0.00000 283 6.0667 0.00000 284 6.3522 0.00000 285 6.4699 0.00000 286 6.6096 0.00000 287 6.6984 0.00000 288 6.7057 0.00000 289 6.8708 0.00000 290 6.9595 0.00000 291 7.0723 0.00000 292 7.1210 0.00000 293 7.1251 0.00000 294 7.2235 0.00000 295 7.2869 0.00000 296 7.2977 0.00000 297 7.3565 0.00000 298 7.4701 0.00000 299 7.5225 0.00000 300 7.6322 0.00000 301 7.6820 0.00000 302 7.6937 0.00000 303 7.7372 0.00000 304 7.7546 0.00000 305 7.7854 0.00000 306 7.8635 0.00000 307 7.8930 0.00000 308 7.9020 0.00000 309 7.9407 0.00000 310 7.9777 0.00000 311 8.0251 0.00000 312 8.0401 0.00000 313 8.0809 0.00000 314 8.1261 0.00000 315 8.1433 0.00000 316 8.1555 0.00000 317 8.1593 0.00000 318 8.1982 0.00000 319 8.2131 0.00000 320 8.2446 0.00000 321 8.2546 0.00000 322 8.3171 0.00000 323 8.3235 0.00000 324 8.3933 0.00000 325 8.4391 0.00000 326 8.4524 0.00000 327 8.5067 0.00000 328 8.5406 0.00000 329 8.5875 0.00000 330 8.6232 0.00000 331 8.6275 0.00000 332 8.6658 0.00000 333 8.6669 0.00000 334 8.7002 0.00000 335 8.7484 0.00000 336 8.7590 0.00000 337 8.7913 0.00000 338 8.8407 0.00000 339 8.8631 0.00000 340 8.8682 0.00000 341 8.8813 0.00000 342 8.9331 0.00000 343 8.9614 0.00000 344 9.0150 0.00000 345 9.0370 0.00000 346 9.0376 0.00000 347 9.0854 0.00000 348 9.1027 0.00000 349 9.1344 0.00000 350 9.1709 0.00000 351 9.2231 0.00000 352 9.2900 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0632 2.00000 2 -28.0632 2.00000 3 -27.7109 2.00000 4 -27.7109 2.00000 5 -27.5743 2.00000 6 -27.5743 2.00000 7 -27.5656 2.00000 8 -27.5656 2.00000 9 -23.4812 2.00000 10 -23.4727 2.00000 11 -23.4250 2.00000 12 -23.4193 2.00000 13 -23.1520 2.00000 14 -23.1452 2.00000 15 -23.0807 2.00000 16 -23.0771 2.00000 17 -19.9368 2.00000 18 -19.8886 2.00000 19 -19.8700 2.00000 20 -19.8249 2.00000 21 -19.7473 2.00000 22 -19.7267 2.00000 23 -19.7203 2.00000 24 -19.7161 2.00000 25 -19.6583 2.00000 26 -19.6482 2.00000 27 -19.6330 2.00000 28 -19.6320 2.00000 29 -19.6167 2.00000 30 -19.5865 2.00000 31 -19.5258 2.00000 32 -19.5204 2.00000 33 -19.4914 2.00000 34 -19.4910 2.00000 35 -19.4553 2.00000 36 -19.4552 2.00000 37 -19.3082 2.00000 38 -19.2727 2.00000 39 -19.2401 2.00000 40 -19.2249 2.00000 41 -19.2210 2.00000 42 -19.2201 2.00000 43 -19.2051 2.00000 44 -19.1923 2.00000 45 -19.1909 2.00000 46 -19.1494 2.00000 47 -19.1224 2.00000 48 -19.0941 2.00000 49 -19.0833 2.00000 50 -19.0730 2.00000 51 -19.0140 2.00000 52 -18.9813 2.00000 53 -18.9750 2.00000 54 -18.9740 2.00000 55 -18.9243 2.00000 56 -18.9121 2.00000 57 -18.9088 2.00000 58 -18.9036 2.00000 59 -18.8386 2.00000 60 -18.8239 2.00000 61 -18.7760 2.00000 62 -18.7579 2.00000 63 -13.3817 2.00000 64 -13.3816 2.00000 65 -12.8604 2.00000 66 -12.8594 2.00000 67 -12.7984 2.00000 68 -12.7979 2.00000 69 -12.6761 2.00000 70 -12.6757 2.00000 71 -11.5776 2.00000 72 -11.5773 2.00000 73 -11.5659 2.00000 74 -11.5652 2.00000 75 -11.5325 2.00000 76 -11.5323 2.00000 77 -11.2381 2.00000 78 -11.2380 2.00000 79 -11.2212 2.00000 80 -11.2206 2.00000 81 -11.2047 2.00000 82 -11.2041 2.00000 83 -11.1642 2.00000 84 -11.1641 2.00000 85 -11.1209 2.00000 86 -11.1208 2.00000 87 -11.0922 2.00000 88 -11.0921 2.00000 89 -11.0677 2.00000 90 -11.0675 2.00000 91 -11.0625 2.00000 92 -11.0623 2.00000 93 -11.0461 2.00000 94 -11.0461 2.00000 95 -9.4625 2.00000 96 -9.3577 2.00000 97 -9.2724 2.00000 98 -9.1565 2.00000 99 -9.0613 2.00000 100 -8.9781 2.00000 101 -8.8352 2.00000 102 -8.7445 2.00000 103 -7.9968 2.00000 104 -7.8430 2.00000 105 -7.8407 2.00000 106 -7.6919 2.00000 107 -7.6881 2.00000 108 -7.6592 2.00000 109 -7.5799 2.00000 110 -7.5748 2.00000 111 -7.4919 2.00000 112 -7.4692 2.00000 113 -7.4388 2.00000 114 -7.4239 2.00000 115 -7.4081 2.00000 116 -7.4055 2.00000 117 -7.3640 2.00000 118 -7.3475 2.00000 119 -7.3253 2.00000 120 -7.3216 2.00000 121 -7.2606 2.00000 122 -7.2526 2.00000 123 -7.1985 2.00000 124 -7.1312 2.00000 125 -7.0557 2.00000 126 -7.0354 2.00000 127 -7.0027 2.00000 128 -6.9700 2.00000 129 -6.7667 2.00000 130 -6.7420 2.00000 131 -6.7037 2.00000 132 -6.6631 2.00000 133 -6.6266 2.00000 134 -6.6197 2.00000 135 -6.5586 2.00000 136 -6.5021 2.00000 137 -6.4481 2.00000 138 -6.4246 2.00000 139 -6.3502 2.00000 140 -6.2745 2.00000 141 -6.2539 2.00000 142 -6.2409 2.00000 143 -6.1033 2.00000 144 -6.1006 2.00000 145 -5.9903 2.00000 146 -5.9767 2.00000 147 -5.7633 2.00000 148 -5.7439 2.00000 149 -5.2952 2.00000 150 -5.2840 2.00000 151 -5.0741 2.00000 152 -4.9912 2.00000 153 -4.9090 2.00000 154 -4.8749 2.00000 155 -4.8401 2.00000 156 -4.8139 2.00000 157 -4.7392 2.00000 158 -4.7150 2.00000 159 -4.5382 2.00000 160 -4.5370 2.00000 161 -4.4523 2.00000 162 -4.4413 2.00000 163 -4.3910 2.00000 164 -4.3769 2.00000 165 -4.3343 2.00000 166 -4.3328 2.00000 167 -4.1998 2.00000 168 -4.1881 2.00000 169 -3.7948 2.00000 170 -3.7817 2.00000 171 -3.7165 2.00000 172 -3.6754 2.00000 173 -3.6502 2.00000 174 -3.5896 2.00000 175 -3.5859 2.00000 176 -3.5517 2.00000 177 -3.4938 2.00000 178 -3.4788 2.00000 179 -3.4144 2.00000 180 -3.4040 2.00000 181 -3.3142 2.00000 182 -3.2930 2.00000 183 -3.2809 2.00000 184 -3.2670 2.00000 185 -3.2165 2.00000 186 -3.1985 2.00000 187 -3.1936 2.00000 188 -3.1791 2.00000 189 -3.1537 2.00000 190 -3.1321 2.00000 191 -3.0727 2.00000 192 -2.9817 2.00000 193 -2.9789 2.00000 194 -2.9362 2.00000 195 -2.9264 2.00000 196 -2.9060 2.00000 197 -2.8964 2.00000 198 -2.8460 2.00000 199 -2.8226 2.00000 200 -2.7832 2.00000 201 -2.7429 2.00000 202 -2.7332 2.00000 203 -2.6267 2.00000 204 -2.6110 2.00000 205 -2.5888 2.00000 206 -2.5787 2.00000 207 -2.5445 2.00000 208 -2.5315 2.00000 209 -2.4165 2.00000 210 -2.3865 2.00000 211 -2.2757 2.00000 212 -2.2729 2.00000 213 -2.2263 2.00000 214 -2.2137 2.00000 215 -2.1972 2.00000 216 -2.1718 2.00000 217 -2.1692 2.00000 218 -2.1305 2.00000 219 -2.1066 2.00000 220 -2.0497 2.00000 221 -1.9403 2.00000 222 -1.8847 2.00000 223 -1.8753 2.00000 224 -1.8710 2.00000 225 -1.7458 2.00000 226 -1.7439 2.00000 227 -1.7019 2.00000 228 -1.6895 2.00000 229 -1.5476 2.00000 230 -1.5459 2.00000 231 -1.5092 2.00000 232 -1.4918 2.00000 233 -1.4861 2.00000 234 -1.4285 2.00000 235 -1.3732 2.00000 236 -1.3630 2.00000 237 -1.3033 2.00000 238 -1.2578 2.00000 239 -1.2143 2.00000 240 -1.2124 2.00000 241 -1.2047 2.00000 242 -1.1929 2.00000 243 -1.1604 2.00000 244 -1.1584 2.00000 245 -1.1451 2.00000 246 -1.1256 2.00000 247 -1.1151 2.00000 248 -1.1052 2.00000 249 -1.0469 2.00000 250 -1.0342 2.00000 251 -1.0230 2.00000 252 -1.0191 2.00000 253 -0.9927 2.00000 254 -0.9844 2.00000 255 -0.9557 2.00000 256 -0.9464 2.00000 257 -0.9313 2.00000 258 -0.9157 2.00000 259 -0.9121 2.00000 260 -0.8668 2.00000 261 -0.8636 2.00000 262 -0.8426 2.00000 263 -0.8182 2.00000 264 -0.8148 2.00000 265 -0.8002 2.00000 266 -0.7812 2.00000 267 -0.7787 2.00000 268 -0.7493 2.00000 269 -0.7405 2.00000 270 -0.7248 2.00000 271 -0.6934 2.00000 272 -0.6580 2.00000 273 -0.6486 2.00000 274 -0.6301 2.00000 275 -0.5912 2.00000 276 -0.5574 2.00000 277 -0.5525 2.00000 278 -0.5278 2.00000 279 -0.3294 2.00000 280 -0.3230 2.00000 281 5.0701 0.00000 282 5.1962 0.00000 283 6.1530 0.00000 284 6.2403 0.00000 285 6.5371 0.00000 286 6.6679 0.00000 287 6.6868 0.00000 288 6.7178 0.00000 289 6.9241 0.00000 290 6.9793 0.00000 291 7.1635 0.00000 292 7.1887 0.00000 293 7.2595 0.00000 294 7.2815 0.00000 295 7.3225 0.00000 296 7.3286 0.00000 297 7.3986 0.00000 298 7.5191 0.00000 299 7.5435 0.00000 300 7.5773 0.00000 301 7.6568 0.00000 302 7.6675 0.00000 303 7.7039 0.00000 304 7.7540 0.00000 305 7.7543 0.00000 306 7.8256 0.00000 307 7.8750 0.00000 308 7.8971 0.00000 309 7.8972 0.00000 310 7.9338 0.00000 311 7.9495 0.00000 312 8.0123 0.00000 313 8.0557 0.00000 314 8.1043 0.00000 315 8.1084 0.00000 316 8.1285 0.00000 317 8.1721 0.00000 318 8.1809 0.00000 319 8.2408 0.00000 320 8.2480 0.00000 321 8.3116 0.00000 322 8.3431 0.00000 323 8.3647 0.00000 324 8.4135 0.00000 325 8.4324 0.00000 326 8.4814 0.00000 327 8.4996 0.00000 328 8.5011 0.00000 329 8.5283 0.00000 330 8.5534 0.00000 331 8.6002 0.00000 332 8.6410 0.00000 333 8.6520 0.00000 334 8.6592 0.00000 335 8.7149 0.00000 336 8.7548 0.00000 337 8.7562 0.00000 338 8.8267 0.00000 339 8.8740 0.00000 340 8.8901 0.00000 341 8.9346 0.00000 342 8.9587 0.00000 343 8.9703 0.00000 344 9.0068 0.00000 345 9.0151 0.00000 346 9.0573 0.00000 347 9.0998 0.00000 348 9.1629 0.00000 349 9.1829 0.00000 350 9.1988 0.00000 351 9.2177 0.00000 352 9.2266 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0632 2.00000 2 -28.0632 2.00000 3 -27.7110 2.00000 4 -27.7109 2.00000 5 -27.5743 2.00000 6 -27.5743 2.00000 7 -27.5657 2.00000 8 -27.5656 2.00000 9 -23.4803 2.00000 10 -23.4735 2.00000 11 -23.4259 2.00000 12 -23.4184 2.00000 13 -23.1526 2.00000 14 -23.1446 2.00000 15 -23.0801 2.00000 16 -23.0778 2.00000 17 -19.9373 2.00000 18 -19.8893 2.00000 19 -19.8697 2.00000 20 -19.8225 2.00000 21 -19.7383 2.00000 22 -19.7271 2.00000 23 -19.7256 2.00000 24 -19.7245 2.00000 25 -19.6568 2.00000 26 -19.6504 2.00000 27 -19.6341 2.00000 28 -19.6235 2.00000 29 -19.6200 2.00000 30 -19.5884 2.00000 31 -19.5257 2.00000 32 -19.5190 2.00000 33 -19.4933 2.00000 34 -19.4895 2.00000 35 -19.4559 2.00000 36 -19.4547 2.00000 37 -19.3041 2.00000 38 -19.2752 2.00000 39 -19.2453 2.00000 40 -19.2237 2.00000 41 -19.2212 2.00000 42 -19.2166 2.00000 43 -19.2129 2.00000 44 -19.1936 2.00000 45 -19.1904 2.00000 46 -19.1441 2.00000 47 -19.1129 2.00000 48 -19.0902 2.00000 49 -19.0868 2.00000 50 -19.0812 2.00000 51 -19.0152 2.00000 52 -18.9805 2.00000 53 -18.9748 2.00000 54 -18.9745 2.00000 55 -18.9249 2.00000 56 -18.9116 2.00000 57 -18.9091 2.00000 58 -18.9029 2.00000 59 -18.8388 2.00000 60 -18.8236 2.00000 61 -18.7759 2.00000 62 -18.7582 2.00000 63 -13.3824 2.00000 64 -13.3809 2.00000 65 -12.8624 2.00000 66 -12.8574 2.00000 67 -12.7981 2.00000 68 -12.7979 2.00000 69 -12.6786 2.00000 70 -12.6731 2.00000 71 -11.5780 2.00000 72 -11.5771 2.00000 73 -11.5657 2.00000 74 -11.5654 2.00000 75 -11.5325 2.00000 76 -11.5323 2.00000 77 -11.2386 2.00000 78 -11.2375 2.00000 79 -11.2222 2.00000 80 -11.2186 2.00000 81 -11.2055 2.00000 82 -11.2046 2.00000 83 -11.1685 2.00000 84 -11.1596 2.00000 85 -11.1229 2.00000 86 -11.1196 2.00000 87 -11.0949 2.00000 88 -11.0896 2.00000 89 -11.0695 2.00000 90 -11.0642 2.00000 91 -11.0639 2.00000 92 -11.0623 2.00000 93 -11.0462 2.00000 94 -11.0460 2.00000 95 -9.4833 2.00000 96 -9.2993 2.00000 97 -9.2788 2.00000 98 -9.1306 2.00000 99 -9.1270 2.00000 100 -8.9451 2.00000 101 -8.9184 2.00000 102 -8.6788 2.00000 103 -8.0015 2.00000 104 -7.8479 2.00000 105 -7.8171 2.00000 106 -7.7404 2.00000 107 -7.6727 2.00000 108 -7.6605 2.00000 109 -7.6130 2.00000 110 -7.5271 2.00000 111 -7.4821 2.00000 112 -7.4659 2.00000 113 -7.4465 2.00000 114 -7.4285 2.00000 115 -7.4049 2.00000 116 -7.3962 2.00000 117 -7.3582 2.00000 118 -7.3539 2.00000 119 -7.3297 2.00000 120 -7.3106 2.00000 121 -7.2590 2.00000 122 -7.2493 2.00000 123 -7.2316 2.00000 124 -7.1409 2.00000 125 -7.0521 2.00000 126 -7.0262 2.00000 127 -7.0087 2.00000 128 -6.9156 2.00000 129 -6.8142 2.00000 130 -6.7987 2.00000 131 -6.6623 2.00000 132 -6.6576 2.00000 133 -6.6108 2.00000 134 -6.6024 2.00000 135 -6.5704 2.00000 136 -6.5102 2.00000 137 -6.4476 2.00000 138 -6.4308 2.00000 139 -6.3570 2.00000 140 -6.2711 2.00000 141 -6.2489 2.00000 142 -6.2346 2.00000 143 -6.1126 2.00000 144 -6.0946 2.00000 145 -6.0020 2.00000 146 -5.9614 2.00000 147 -5.7570 2.00000 148 -5.7519 2.00000 149 -5.3254 2.00000 150 -5.2377 2.00000 151 -5.0919 2.00000 152 -4.9866 2.00000 153 -4.9170 2.00000 154 -4.8881 2.00000 155 -4.8467 2.00000 156 -4.7843 2.00000 157 -4.7509 2.00000 158 -4.6827 2.00000 159 -4.5752 2.00000 160 -4.5310 2.00000 161 -4.4902 2.00000 162 -4.3871 2.00000 163 -4.3731 2.00000 164 -4.3695 2.00000 165 -4.3567 2.00000 166 -4.3504 2.00000 167 -4.2052 2.00000 168 -4.1859 2.00000 169 -3.8109 2.00000 170 -3.7526 2.00000 171 -3.7441 2.00000 172 -3.6817 2.00000 173 -3.6429 2.00000 174 -3.6136 2.00000 175 -3.5374 2.00000 176 -3.5312 2.00000 177 -3.5191 2.00000 178 -3.4645 2.00000 179 -3.4208 2.00000 180 -3.4117 2.00000 181 -3.3414 2.00000 182 -3.2981 2.00000 183 -3.2671 2.00000 184 -3.2617 2.00000 185 -3.2397 2.00000 186 -3.1942 2.00000 187 -3.1873 2.00000 188 -3.1755 2.00000 189 -3.1397 2.00000 190 -3.1279 2.00000 191 -3.0724 2.00000 192 -3.0047 2.00000 193 -2.9732 2.00000 194 -2.9553 2.00000 195 -2.8968 2.00000 196 -2.8939 2.00000 197 -2.8739 2.00000 198 -2.8567 2.00000 199 -2.8055 2.00000 200 -2.7848 2.00000 201 -2.7608 2.00000 202 -2.7194 2.00000 203 -2.6213 2.00000 204 -2.5986 2.00000 205 -2.5904 2.00000 206 -2.5870 2.00000 207 -2.5820 2.00000 208 -2.5148 2.00000 209 -2.4292 2.00000 210 -2.3800 2.00000 211 -2.3010 2.00000 212 -2.2529 2.00000 213 -2.2274 2.00000 214 -2.2093 2.00000 215 -2.1889 2.00000 216 -2.1846 2.00000 217 -2.1665 2.00000 218 -2.1282 2.00000 219 -2.0638 2.00000 220 -2.0206 2.00000 221 -2.0035 2.00000 222 -1.8935 2.00000 223 -1.8771 2.00000 224 -1.8588 2.00000 225 -1.7580 2.00000 226 -1.7350 2.00000 227 -1.7312 2.00000 228 -1.6779 2.00000 229 -1.5516 2.00000 230 -1.5334 2.00000 231 -1.4990 2.00000 232 -1.4989 2.00000 233 -1.4828 2.00000 234 -1.4279 2.00000 235 -1.3675 2.00000 236 -1.3621 2.00000 237 -1.3093 2.00000 238 -1.2517 2.00000 239 -1.2387 2.00000 240 -1.2317 2.00000 241 -1.2230 2.00000 242 -1.1716 2.00000 243 -1.1625 2.00000 244 -1.1569 2.00000 245 -1.1421 2.00000 246 -1.1162 2.00000 247 -1.0838 2.00000 248 -1.0754 2.00000 249 -1.0629 2.00000 250 -1.0613 2.00000 251 -1.0398 2.00000 252 -1.0199 2.00000 253 -0.9962 2.00000 254 -0.9485 2.00000 255 -0.9446 2.00000 256 -0.9423 2.00000 257 -0.9391 2.00000 258 -0.9208 2.00000 259 -0.9178 2.00000 260 -0.8930 2.00000 261 -0.8645 2.00000 262 -0.8449 2.00000 263 -0.8411 2.00000 264 -0.8166 2.00000 265 -0.8088 2.00000 266 -0.7669 2.00000 267 -0.7618 2.00000 268 -0.7460 2.00000 269 -0.7423 2.00000 270 -0.7022 2.00000 271 -0.7001 2.00000 272 -0.6586 2.00000 273 -0.6491 2.00000 274 -0.6391 2.00000 275 -0.5951 2.00000 276 -0.5662 2.00000 277 -0.5518 2.00000 278 -0.5200 2.00000 279 -0.3262 2.00000 280 -0.3202 2.00000 281 5.2735 0.00000 282 5.4324 0.00000 283 5.4581 0.00000 284 6.0199 0.00000 285 6.6279 0.00000 286 6.6632 0.00000 287 6.8549 0.00000 288 6.9573 0.00000 289 7.0180 0.00000 290 7.0806 0.00000 291 7.0898 0.00000 292 7.1836 0.00000 293 7.3078 0.00000 294 7.3133 0.00000 295 7.3633 0.00000 296 7.3853 0.00000 297 7.3897 0.00000 298 7.4519 0.00000 299 7.4635 0.00000 300 7.5490 0.00000 301 7.5775 0.00000 302 7.7472 0.00000 303 7.7706 0.00000 304 7.8057 0.00000 305 7.8104 0.00000 306 7.8263 0.00000 307 7.8593 0.00000 308 7.8703 0.00000 309 7.9067 0.00000 310 7.9763 0.00000 311 7.9803 0.00000 312 7.9805 0.00000 313 8.0440 0.00000 314 8.0760 0.00000 315 8.0837 0.00000 316 8.0971 0.00000 317 8.1360 0.00000 318 8.1430 0.00000 319 8.1610 0.00000 320 8.1848 0.00000 321 8.2491 0.00000 322 8.3255 0.00000 323 8.3900 0.00000 324 8.4025 0.00000 325 8.4518 0.00000 326 8.4840 0.00000 327 8.4919 0.00000 328 8.5067 0.00000 329 8.5203 0.00000 330 8.5730 0.00000 331 8.6469 0.00000 332 8.6537 0.00000 333 8.6708 0.00000 334 8.7033 0.00000 335 8.7236 0.00000 336 8.7611 0.00000 337 8.7720 0.00000 338 8.7936 0.00000 339 8.8420 0.00000 340 8.8749 0.00000 341 8.8875 0.00000 342 8.9040 0.00000 343 8.9301 0.00000 344 9.0143 0.00000 345 9.0150 0.00000 346 9.0445 0.00000 347 9.1126 0.00000 348 9.1445 0.00000 349 9.1611 0.00000 350 9.1687 0.00000 351 9.1890 0.00000 352 9.2276 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0632 2.00000 2 -28.0632 2.00000 3 -27.7110 2.00000 4 -27.7109 2.00000 5 -27.5743 2.00000 6 -27.5742 2.00000 7 -27.5657 2.00000 8 -27.5656 2.00000 9 -23.4816 2.00000 10 -23.4715 2.00000 11 -23.4239 2.00000 12 -23.4200 2.00000 13 -23.1518 2.00000 14 -23.1461 2.00000 15 -23.0814 2.00000 16 -23.0766 2.00000 17 -19.9466 2.00000 18 -19.8902 2.00000 19 -19.8802 2.00000 20 -19.7982 2.00000 21 -19.7470 2.00000 22 -19.7415 2.00000 23 -19.7213 2.00000 24 -19.7047 2.00000 25 -19.6650 2.00000 26 -19.6491 2.00000 27 -19.6461 2.00000 28 -19.6079 2.00000 29 -19.6020 2.00000 30 -19.5983 2.00000 31 -19.5236 2.00000 32 -19.5212 2.00000 33 -19.4931 2.00000 34 -19.4896 2.00000 35 -19.4583 2.00000 36 -19.4535 2.00000 37 -19.3069 2.00000 38 -19.2686 2.00000 39 -19.2368 2.00000 40 -19.2310 2.00000 41 -19.2191 2.00000 42 -19.2171 2.00000 43 -19.2044 2.00000 44 -19.1907 2.00000 45 -19.1837 2.00000 46 -19.1523 2.00000 47 -19.1279 2.00000 48 -19.1074 2.00000 49 -19.0758 2.00000 50 -19.0739 2.00000 51 -19.0118 2.00000 52 -18.9838 2.00000 53 -18.9769 2.00000 54 -18.9751 2.00000 55 -18.9243 2.00000 56 -18.9133 2.00000 57 -18.9120 2.00000 58 -18.9048 2.00000 59 -18.8373 2.00000 60 -18.8226 2.00000 61 -18.7765 2.00000 62 -18.7578 2.00000 63 -13.3848 2.00000 64 -13.3843 2.00000 65 -12.8589 2.00000 66 -12.8544 2.00000 67 -12.7960 2.00000 68 -12.7942 2.00000 69 -12.6791 2.00000 70 -12.6723 2.00000 71 -11.5783 2.00000 72 -11.5776 2.00000 73 -11.5669 2.00000 74 -11.5650 2.00000 75 -11.5358 2.00000 76 -11.5352 2.00000 77 -11.2390 2.00000 78 -11.2380 2.00000 79 -11.2230 2.00000 80 -11.2175 2.00000 81 -11.2052 2.00000 82 -11.2042 2.00000 83 -11.1697 2.00000 84 -11.1614 2.00000 85 -11.1235 2.00000 86 -11.1181 2.00000 87 -11.0946 2.00000 88 -11.0896 2.00000 89 -11.0680 2.00000 90 -11.0645 2.00000 91 -11.0640 2.00000 92 -11.0629 2.00000 93 -11.0463 2.00000 94 -11.0449 2.00000 95 -9.4137 2.00000 96 -9.2380 2.00000 97 -9.2222 2.00000 98 -9.2055 2.00000 99 -9.0420 2.00000 100 -9.0021 2.00000 101 -8.9693 2.00000 102 -8.8136 2.00000 103 -7.9888 2.00000 104 -7.9103 2.00000 105 -7.8879 2.00000 106 -7.7199 2.00000 107 -7.7162 2.00000 108 -7.6381 2.00000 109 -7.5397 2.00000 110 -7.5396 2.00000 111 -7.5115 2.00000 112 -7.4659 2.00000 113 -7.4555 2.00000 114 -7.4383 2.00000 115 -7.4354 2.00000 116 -7.3882 2.00000 117 -7.3725 2.00000 118 -7.3542 2.00000 119 -7.3156 2.00000 120 -7.2684 2.00000 121 -7.2511 2.00000 122 -7.2097 2.00000 123 -7.2018 2.00000 124 -7.1421 2.00000 125 -7.1085 2.00000 126 -7.0044 2.00000 127 -6.9226 2.00000 128 -6.9212 2.00000 129 -6.7905 2.00000 130 -6.7402 2.00000 131 -6.7029 2.00000 132 -6.6681 2.00000 133 -6.6117 2.00000 134 -6.5930 2.00000 135 -6.5751 2.00000 136 -6.5040 2.00000 137 -6.3971 2.00000 138 -6.3646 2.00000 139 -6.3580 2.00000 140 -6.3152 2.00000 141 -6.3008 2.00000 142 -6.1884 2.00000 143 -6.1653 2.00000 144 -6.1378 2.00000 145 -5.9904 2.00000 146 -5.9699 2.00000 147 -5.7667 2.00000 148 -5.7270 2.00000 149 -5.3120 2.00000 150 -5.2463 2.00000 151 -5.0200 2.00000 152 -5.0033 2.00000 153 -4.9316 2.00000 154 -4.8903 2.00000 155 -4.8323 2.00000 156 -4.8065 2.00000 157 -4.7767 2.00000 158 -4.6607 2.00000 159 -4.5258 2.00000 160 -4.5017 2.00000 161 -4.4942 2.00000 162 -4.4466 2.00000 163 -4.4365 2.00000 164 -4.3998 2.00000 165 -4.3546 2.00000 166 -4.3331 2.00000 167 -4.2603 2.00000 168 -4.2375 2.00000 169 -3.7997 2.00000 170 -3.7675 2.00000 171 -3.7561 2.00000 172 -3.6461 2.00000 173 -3.6352 2.00000 174 -3.5750 2.00000 175 -3.4946 2.00000 176 -3.4424 2.00000 177 -3.4283 2.00000 178 -3.3894 2.00000 179 -3.3720 2.00000 180 -3.3586 2.00000 181 -3.3508 2.00000 182 -3.2714 2.00000 183 -3.2554 2.00000 184 -3.2424 2.00000 185 -3.2017 2.00000 186 -3.1889 2.00000 187 -3.1870 2.00000 188 -3.1652 2.00000 189 -3.1554 2.00000 190 -3.1137 2.00000 191 -3.1022 2.00000 192 -3.0907 2.00000 193 -3.0092 2.00000 194 -2.9907 2.00000 195 -2.9828 2.00000 196 -2.9078 2.00000 197 -2.9004 2.00000 198 -2.8841 2.00000 199 -2.8681 2.00000 200 -2.7974 2.00000 201 -2.7715 2.00000 202 -2.6893 2.00000 203 -2.6516 2.00000 204 -2.6445 2.00000 205 -2.6426 2.00000 206 -2.6280 2.00000 207 -2.5782 2.00000 208 -2.5640 2.00000 209 -2.4011 2.00000 210 -2.3825 2.00000 211 -2.3056 2.00000 212 -2.2439 2.00000 213 -2.2265 2.00000 214 -2.2149 2.00000 215 -2.1957 2.00000 216 -2.1845 2.00000 217 -2.1386 2.00000 218 -2.0630 2.00000 219 -2.0045 2.00000 220 -1.9869 2.00000 221 -1.9476 2.00000 222 -1.8824 2.00000 223 -1.8809 2.00000 224 -1.8739 2.00000 225 -1.7306 2.00000 226 -1.7214 2.00000 227 -1.7168 2.00000 228 -1.7117 2.00000 229 -1.5290 2.00000 230 -1.5180 2.00000 231 -1.5021 2.00000 232 -1.4967 2.00000 233 -1.4951 2.00000 234 -1.4461 2.00000 235 -1.3981 2.00000 236 -1.3876 2.00000 237 -1.3019 2.00000 238 -1.2759 2.00000 239 -1.2308 2.00000 240 -1.2040 2.00000 241 -1.1967 2.00000 242 -1.1633 2.00000 243 -1.1526 2.00000 244 -1.1525 2.00000 245 -1.1499 2.00000 246 -1.1281 2.00000 247 -1.0963 2.00000 248 -1.0714 2.00000 249 -1.0699 2.00000 250 -1.0250 2.00000 251 -1.0102 2.00000 252 -0.9956 2.00000 253 -0.9872 2.00000 254 -0.9680 2.00000 255 -0.9641 2.00000 256 -0.9487 2.00000 257 -0.9371 2.00000 258 -0.9355 2.00000 259 -0.9264 2.00000 260 -0.8995 2.00000 261 -0.8875 2.00000 262 -0.8701 2.00000 263 -0.8476 2.00000 264 -0.8381 2.00000 265 -0.8365 2.00000 266 -0.7812 2.00000 267 -0.7520 2.00000 268 -0.7388 2.00000 269 -0.7318 2.00000 270 -0.7314 2.00000 271 -0.7152 2.00000 272 -0.6756 2.00000 273 -0.6486 2.00000 274 -0.6335 2.00000 275 -0.6156 2.00000 276 -0.5784 2.00000 277 -0.5647 2.00000 278 -0.5258 2.00000 279 -0.3274 2.00000 280 -0.3036 2.00000 281 5.3032 0.00000 282 5.4686 0.00000 283 6.2521 0.00000 284 6.2689 0.00000 285 6.3967 0.00000 286 6.5227 0.00000 287 6.7074 0.00000 288 6.8072 0.00000 289 6.8245 0.00000 290 6.8712 0.00000 291 7.0127 0.00000 292 7.0471 0.00000 293 7.0784 0.00000 294 7.1750 0.00000 295 7.2742 0.00000 296 7.2896 0.00000 297 7.3197 0.00000 298 7.3676 0.00000 299 7.3976 0.00000 300 7.5491 0.00000 301 7.6323 0.00000 302 7.6410 0.00000 303 7.7076 0.00000 304 7.7792 0.00000 305 7.7857 0.00000 306 7.8029 0.00000 307 7.8616 0.00000 308 7.8952 0.00000 309 7.9853 0.00000 310 7.9968 0.00000 311 8.0292 0.00000 312 8.0514 0.00000 313 8.0816 0.00000 314 8.1153 0.00000 315 8.1186 0.00000 316 8.2028 0.00000 317 8.2099 0.00000 318 8.2505 0.00000 319 8.2686 0.00000 320 8.2944 0.00000 321 8.3270 0.00000 322 8.3293 0.00000 323 8.4186 0.00000 324 8.4425 0.00000 325 8.4782 0.00000 326 8.4797 0.00000 327 8.4848 0.00000 328 8.5847 0.00000 329 8.5850 0.00000 330 8.6352 0.00000 331 8.6569 0.00000 332 8.6754 0.00000 333 8.7521 0.00000 334 8.7754 0.00000 335 8.8059 0.00000 336 8.8157 0.00000 337 8.8235 0.00000 338 8.8493 0.00000 339 8.8583 0.00000 340 8.8878 0.00000 341 8.9241 0.00000 342 8.9273 0.00000 343 8.9310 0.00000 344 8.9407 0.00000 345 9.0090 0.00000 346 9.0593 0.00000 347 9.0759 0.00000 348 9.0783 0.00000 349 9.1146 0.00000 350 9.1300 0.00000 351 9.1800 0.00000 352 9.2245 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0632 2.00000 2 -28.0632 2.00000 3 -27.7109 2.00000 4 -27.7109 2.00000 5 -27.5743 2.00000 6 -27.5743 2.00000 7 -27.5656 2.00000 8 -27.5656 2.00000 9 -23.4809 2.00000 10 -23.4724 2.00000 11 -23.4249 2.00000 12 -23.4191 2.00000 13 -23.1524 2.00000 14 -23.1456 2.00000 15 -23.0809 2.00000 16 -23.0773 2.00000 17 -19.9466 2.00000 18 -19.8902 2.00000 19 -19.8802 2.00000 20 -19.7997 2.00000 21 -19.7424 2.00000 22 -19.7363 2.00000 23 -19.7235 2.00000 24 -19.7100 2.00000 25 -19.6728 2.00000 26 -19.6462 2.00000 27 -19.6436 2.00000 28 -19.6118 2.00000 29 -19.6012 2.00000 30 -19.5954 2.00000 31 -19.5248 2.00000 32 -19.5203 2.00000 33 -19.4915 2.00000 34 -19.4912 2.00000 35 -19.4560 2.00000 36 -19.4553 2.00000 37 -19.3037 2.00000 38 -19.2723 2.00000 39 -19.2405 2.00000 40 -19.2247 2.00000 41 -19.2205 2.00000 42 -19.2202 2.00000 43 -19.2064 2.00000 44 -19.1913 2.00000 45 -19.1868 2.00000 46 -19.1495 2.00000 47 -19.1201 2.00000 48 -19.1000 2.00000 49 -19.0845 2.00000 50 -19.0755 2.00000 51 -19.0138 2.00000 52 -18.9844 2.00000 53 -18.9767 2.00000 54 -18.9736 2.00000 55 -18.9250 2.00000 56 -18.9143 2.00000 57 -18.9112 2.00000 58 -18.9041 2.00000 59 -18.8375 2.00000 60 -18.8224 2.00000 61 -18.7762 2.00000 62 -18.7583 2.00000 63 -13.3847 2.00000 64 -13.3845 2.00000 65 -12.8570 2.00000 66 -12.8564 2.00000 67 -12.7952 2.00000 68 -12.7951 2.00000 69 -12.6756 2.00000 70 -12.6755 2.00000 71 -11.5782 2.00000 72 -11.5779 2.00000 73 -11.5662 2.00000 74 -11.5656 2.00000 75 -11.5356 2.00000 76 -11.5353 2.00000 77 -11.2386 2.00000 78 -11.2385 2.00000 79 -11.2214 2.00000 80 -11.2207 2.00000 81 -11.2046 2.00000 82 -11.2040 2.00000 83 -11.1656 2.00000 84 -11.1655 2.00000 85 -11.1209 2.00000 86 -11.1208 2.00000 87 -11.0921 2.00000 88 -11.0920 2.00000 89 -11.0668 2.00000 90 -11.0667 2.00000 91 -11.0631 2.00000 92 -11.0631 2.00000 93 -11.0456 2.00000 94 -11.0455 2.00000 95 -9.4170 2.00000 96 -9.2343 2.00000 97 -9.2164 2.00000 98 -9.1981 2.00000 99 -9.0429 2.00000 100 -9.0168 2.00000 101 -8.9732 2.00000 102 -8.8073 2.00000 103 -7.9892 2.00000 104 -7.9116 2.00000 105 -7.8847 2.00000 106 -7.7283 2.00000 107 -7.7167 2.00000 108 -7.6103 2.00000 109 -7.5705 2.00000 110 -7.5428 2.00000 111 -7.5295 2.00000 112 -7.4734 2.00000 113 -7.4436 2.00000 114 -7.4285 2.00000 115 -7.4002 2.00000 116 -7.3965 2.00000 117 -7.3798 2.00000 118 -7.3478 2.00000 119 -7.3094 2.00000 120 -7.2688 2.00000 121 -7.2459 2.00000 122 -7.2069 2.00000 123 -7.2058 2.00000 124 -7.1380 2.00000 125 -7.1372 2.00000 126 -6.9965 2.00000 127 -6.9260 2.00000 128 -6.9037 2.00000 129 -6.7831 2.00000 130 -6.7585 2.00000 131 -6.7243 2.00000 132 -6.6829 2.00000 133 -6.6038 2.00000 134 -6.5797 2.00000 135 -6.5764 2.00000 136 -6.5170 2.00000 137 -6.3786 2.00000 138 -6.3710 2.00000 139 -6.3242 2.00000 140 -6.3232 2.00000 141 -6.3094 2.00000 142 -6.1893 2.00000 143 -6.1589 2.00000 144 -6.1519 2.00000 145 -5.9840 2.00000 146 -5.9755 2.00000 147 -5.7532 2.00000 148 -5.7400 2.00000 149 -5.2873 2.00000 150 -5.2619 2.00000 151 -5.0412 2.00000 152 -4.9961 2.00000 153 -4.9115 2.00000 154 -4.8807 2.00000 155 -4.8504 2.00000 156 -4.8296 2.00000 157 -4.7247 2.00000 158 -4.7120 2.00000 159 -4.5060 2.00000 160 -4.5043 2.00000 161 -4.4816 2.00000 162 -4.4582 2.00000 163 -4.4131 2.00000 164 -4.4048 2.00000 165 -4.3687 2.00000 166 -4.3553 2.00000 167 -4.2584 2.00000 168 -4.2383 2.00000 169 -3.8104 2.00000 170 -3.7680 2.00000 171 -3.7386 2.00000 172 -3.6502 2.00000 173 -3.6243 2.00000 174 -3.5816 2.00000 175 -3.5012 2.00000 176 -3.4372 2.00000 177 -3.4111 2.00000 178 -3.3930 2.00000 179 -3.3703 2.00000 180 -3.3694 2.00000 181 -3.3540 2.00000 182 -3.2758 2.00000 183 -3.2627 2.00000 184 -3.2432 2.00000 185 -3.2054 2.00000 186 -3.1932 2.00000 187 -3.1855 2.00000 188 -3.1597 2.00000 189 -3.1365 2.00000 190 -3.1135 2.00000 191 -3.1066 2.00000 192 -3.0752 2.00000 193 -3.0272 2.00000 194 -2.9754 2.00000 195 -2.9513 2.00000 196 -2.9407 2.00000 197 -2.8820 2.00000 198 -2.8654 2.00000 199 -2.8298 2.00000 200 -2.8064 2.00000 201 -2.7731 2.00000 202 -2.7678 2.00000 203 -2.6587 2.00000 204 -2.6527 2.00000 205 -2.6245 2.00000 206 -2.6030 2.00000 207 -2.5842 2.00000 208 -2.5830 2.00000 209 -2.3958 2.00000 210 -2.3704 2.00000 211 -2.2960 2.00000 212 -2.2493 2.00000 213 -2.2259 2.00000 214 -2.2226 2.00000 215 -2.1878 2.00000 216 -2.1616 2.00000 217 -2.1613 2.00000 218 -2.0721 2.00000 219 -2.0052 2.00000 220 -1.9904 2.00000 221 -1.9421 2.00000 222 -1.9027 2.00000 223 -1.8832 2.00000 224 -1.8619 2.00000 225 -1.7362 2.00000 226 -1.7276 2.00000 227 -1.7225 2.00000 228 -1.7166 2.00000 229 -1.5195 2.00000 230 -1.5162 2.00000 231 -1.5150 2.00000 232 -1.4894 2.00000 233 -1.4711 2.00000 234 -1.4508 2.00000 235 -1.4067 2.00000 236 -1.3638 2.00000 237 -1.2998 2.00000 238 -1.2962 2.00000 239 -1.2245 2.00000 240 -1.2007 2.00000 241 -1.1826 2.00000 242 -1.1818 2.00000 243 -1.1695 2.00000 244 -1.1527 2.00000 245 -1.1451 2.00000 246 -1.1355 2.00000 247 -1.1015 2.00000 248 -1.0655 2.00000 249 -1.0426 2.00000 250 -1.0346 2.00000 251 -1.0260 2.00000 252 -1.0081 2.00000 253 -0.9985 2.00000 254 -0.9777 2.00000 255 -0.9626 2.00000 256 -0.9607 2.00000 257 -0.9587 2.00000 258 -0.9014 2.00000 259 -0.8980 2.00000 260 -0.8910 2.00000 261 -0.8736 2.00000 262 -0.8708 2.00000 263 -0.8291 2.00000 264 -0.8272 2.00000 265 -0.8050 2.00000 266 -0.7990 2.00000 267 -0.7759 2.00000 268 -0.7551 2.00000 269 -0.7281 2.00000 270 -0.7281 2.00000 271 -0.7154 2.00000 272 -0.6882 2.00000 273 -0.6659 2.00000 274 -0.6348 2.00000 275 -0.6253 2.00000 276 -0.5610 2.00000 277 -0.5554 2.00000 278 -0.5205 2.00000 279 -0.3251 2.00000 280 -0.3199 2.00000 281 5.4779 0.00000 282 5.7244 0.00000 283 5.8312 0.00000 284 5.9033 0.00000 285 6.4516 0.00000 286 6.4792 0.00000 287 6.6624 0.00000 288 6.8175 0.00000 289 6.8443 0.00000 290 6.9430 0.00000 291 7.0526 0.00000 292 7.0753 0.00000 293 7.2104 0.00000 294 7.2656 0.00000 295 7.2812 0.00000 296 7.3280 0.00000 297 7.3694 0.00000 298 7.4667 0.00000 299 7.5067 0.00000 300 7.5742 0.00000 301 7.5968 0.00000 302 7.6257 0.00000 303 7.6456 0.00000 304 7.7667 0.00000 305 7.8016 0.00000 306 7.8603 0.00000 307 7.8785 0.00000 308 7.9031 0.00000 309 7.9353 0.00000 310 7.9758 0.00000 311 8.0168 0.00000 312 8.0488 0.00000 313 8.0724 0.00000 314 8.0758 0.00000 315 8.1474 0.00000 316 8.1703 0.00000 317 8.1852 0.00000 318 8.2010 0.00000 319 8.2080 0.00000 320 8.2538 0.00000 321 8.3715 0.00000 322 8.3994 0.00000 323 8.4223 0.00000 324 8.4244 0.00000 325 8.4324 0.00000 326 8.4646 0.00000 327 8.5096 0.00000 328 8.5301 0.00000 329 8.5456 0.00000 330 8.5472 0.00000 331 8.6381 0.00000 332 8.6645 0.00000 333 8.6927 0.00000 334 8.7197 0.00000 335 8.7465 0.00000 336 8.7812 0.00000 337 8.8034 0.00000 338 8.8281 0.00000 339 8.8557 0.00000 340 8.8975 0.00000 341 8.9133 0.00000 342 8.9683 0.00000 343 9.0307 0.00000 344 9.0317 0.00000 345 9.0501 0.00000 346 9.1028 0.00000 347 9.1237 0.00000 348 9.1397 0.00000 349 9.1483 0.00000 350 9.2168 0.00000 351 9.2237 0.00000 352 9.2411 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0632 2.00000 2 -28.0632 2.00000 3 -27.7110 2.00000 4 -27.7109 2.00000 5 -27.5743 2.00000 6 -27.5742 2.00000 7 -27.5657 2.00000 8 -27.5656 2.00000 9 -23.4800 2.00000 10 -23.4732 2.00000 11 -23.4258 2.00000 12 -23.4183 2.00000 13 -23.1530 2.00000 14 -23.1450 2.00000 15 -23.0803 2.00000 16 -23.0779 2.00000 17 -19.9472 2.00000 18 -19.8896 2.00000 19 -19.8805 2.00000 20 -19.7974 2.00000 21 -19.7460 2.00000 22 -19.7276 2.00000 23 -19.7222 2.00000 24 -19.7219 2.00000 25 -19.6727 2.00000 26 -19.6455 2.00000 27 -19.6360 2.00000 28 -19.6144 2.00000 29 -19.6018 2.00000 30 -19.5991 2.00000 31 -19.5251 2.00000 32 -19.5193 2.00000 33 -19.4926 2.00000 34 -19.4896 2.00000 35 -19.4563 2.00000 36 -19.4545 2.00000 37 -19.2999 2.00000 38 -19.2744 2.00000 39 -19.2462 2.00000 40 -19.2230 2.00000 41 -19.2209 2.00000 42 -19.2170 2.00000 43 -19.2117 2.00000 44 -19.1920 2.00000 45 -19.1887 2.00000 46 -19.1449 2.00000 47 -19.1105 2.00000 48 -19.0978 2.00000 49 -19.0885 2.00000 50 -19.0800 2.00000 51 -19.0133 2.00000 52 -18.9848 2.00000 53 -18.9773 2.00000 54 -18.9744 2.00000 55 -18.9256 2.00000 56 -18.9154 2.00000 57 -18.9098 2.00000 58 -18.9035 2.00000 59 -18.8376 2.00000 60 -18.8223 2.00000 61 -18.7760 2.00000 62 -18.7587 2.00000 63 -13.3851 2.00000 64 -13.3841 2.00000 65 -12.8582 2.00000 66 -12.8553 2.00000 67 -12.7952 2.00000 68 -12.7947 2.00000 69 -12.6791 2.00000 70 -12.6721 2.00000 71 -11.5781 2.00000 72 -11.5781 2.00000 73 -11.5675 2.00000 74 -11.5643 2.00000 75 -11.5356 2.00000 76 -11.5353 2.00000 77 -11.2392 2.00000 78 -11.2379 2.00000 79 -11.2225 2.00000 80 -11.2185 2.00000 81 -11.2051 2.00000 82 -11.2046 2.00000 83 -11.1705 2.00000 84 -11.1605 2.00000 85 -11.1228 2.00000 86 -11.1195 2.00000 87 -11.0950 2.00000 88 -11.0892 2.00000 89 -11.0682 2.00000 90 -11.0643 2.00000 91 -11.0638 2.00000 92 -11.0633 2.00000 93 -11.0461 2.00000 94 -11.0449 2.00000 95 -9.4198 2.00000 96 -9.2323 2.00000 97 -9.2132 2.00000 98 -9.1841 2.00000 99 -9.0515 2.00000 100 -9.0227 2.00000 101 -8.9805 2.00000 102 -8.8016 2.00000 103 -7.9904 2.00000 104 -7.9123 2.00000 105 -7.8829 2.00000 106 -7.7381 2.00000 107 -7.7062 2.00000 108 -7.6030 2.00000 109 -7.6013 2.00000 110 -7.5395 2.00000 111 -7.5217 2.00000 112 -7.4388 2.00000 113 -7.4325 2.00000 114 -7.4305 2.00000 115 -7.4173 2.00000 116 -7.4164 2.00000 117 -7.3585 2.00000 118 -7.3250 2.00000 119 -7.3149 2.00000 120 -7.3096 2.00000 121 -7.2334 2.00000 122 -7.2184 2.00000 123 -7.1980 2.00000 124 -7.1642 2.00000 125 -7.1174 2.00000 126 -6.9899 2.00000 127 -6.9108 2.00000 128 -6.8806 2.00000 129 -6.8039 2.00000 130 -6.7869 2.00000 131 -6.7198 2.00000 132 -6.6670 2.00000 133 -6.6377 2.00000 134 -6.6215 2.00000 135 -6.5421 2.00000 136 -6.4991 2.00000 137 -6.3692 2.00000 138 -6.3542 2.00000 139 -6.3308 2.00000 140 -6.3271 2.00000 141 -6.3091 2.00000 142 -6.1873 2.00000 143 -6.1797 2.00000 144 -6.1371 2.00000 145 -5.9991 2.00000 146 -5.9566 2.00000 147 -5.7546 2.00000 148 -5.7436 2.00000 149 -5.3111 2.00000 150 -5.2098 2.00000 151 -5.0657 2.00000 152 -4.9891 2.00000 153 -4.9015 2.00000 154 -4.8891 2.00000 155 -4.8845 2.00000 156 -4.8123 2.00000 157 -4.7684 2.00000 158 -4.6600 2.00000 159 -4.5014 2.00000 160 -4.4998 2.00000 161 -4.4795 2.00000 162 -4.4638 2.00000 163 -4.4344 2.00000 164 -4.3893 2.00000 165 -4.3761 2.00000 166 -4.3647 2.00000 167 -4.2505 2.00000 168 -4.2465 2.00000 169 -3.8053 2.00000 170 -3.7681 2.00000 171 -3.7562 2.00000 172 -3.6685 2.00000 173 -3.5904 2.00000 174 -3.5753 2.00000 175 -3.4881 2.00000 176 -3.4154 2.00000 177 -3.4016 2.00000 178 -3.3979 2.00000 179 -3.3955 2.00000 180 -3.3669 2.00000 181 -3.3457 2.00000 182 -3.2979 2.00000 183 -3.2748 2.00000 184 -3.2301 2.00000 185 -3.1954 2.00000 186 -3.1873 2.00000 187 -3.1742 2.00000 188 -3.1661 2.00000 189 -3.1250 2.00000 190 -3.1192 2.00000 191 -3.1121 2.00000 192 -3.0758 2.00000 193 -3.0115 2.00000 194 -2.9913 2.00000 195 -2.9831 2.00000 196 -2.9382 2.00000 197 -2.8883 2.00000 198 -2.8436 2.00000 199 -2.8419 2.00000 200 -2.7900 2.00000 201 -2.7748 2.00000 202 -2.7638 2.00000 203 -2.6637 2.00000 204 -2.6550 2.00000 205 -2.6240 2.00000 206 -2.5942 2.00000 207 -2.5837 2.00000 208 -2.5730 2.00000 209 -2.4285 2.00000 210 -2.3485 2.00000 211 -2.2866 2.00000 212 -2.2639 2.00000 213 -2.2223 2.00000 214 -2.2135 2.00000 215 -2.1904 2.00000 216 -2.1754 2.00000 217 -2.1561 2.00000 218 -2.0597 2.00000 219 -2.0075 2.00000 220 -1.9891 2.00000 221 -1.9387 2.00000 222 -1.9211 2.00000 223 -1.8794 2.00000 224 -1.8752 2.00000 225 -1.7537 2.00000 226 -1.7314 2.00000 227 -1.7185 2.00000 228 -1.7125 2.00000 229 -1.5219 2.00000 230 -1.5174 2.00000 231 -1.5057 2.00000 232 -1.4906 2.00000 233 -1.4556 2.00000 234 -1.4510 2.00000 235 -1.3955 2.00000 236 -1.3560 2.00000 237 -1.3023 2.00000 238 -1.2832 2.00000 239 -1.2447 2.00000 240 -1.2240 2.00000 241 -1.2063 2.00000 242 -1.1947 2.00000 243 -1.1783 2.00000 244 -1.1542 2.00000 245 -1.1437 2.00000 246 -1.1382 2.00000 247 -1.0770 2.00000 248 -1.0741 2.00000 249 -1.0631 2.00000 250 -1.0365 2.00000 251 -1.0239 2.00000 252 -0.9921 2.00000 253 -0.9894 2.00000 254 -0.9626 2.00000 255 -0.9450 2.00000 256 -0.9309 2.00000 257 -0.9304 2.00000 258 -0.9261 2.00000 259 -0.9000 2.00000 260 -0.8947 2.00000 261 -0.8712 2.00000 262 -0.8679 2.00000 263 -0.8626 2.00000 264 -0.8199 2.00000 265 -0.8047 2.00000 266 -0.8020 2.00000 267 -0.7618 2.00000 268 -0.7513 2.00000 269 -0.7370 2.00000 270 -0.7270 2.00000 271 -0.7191 2.00000 272 -0.6797 2.00000 273 -0.6620 2.00000 274 -0.6527 2.00000 275 -0.6333 2.00000 276 -0.5773 2.00000 277 -0.5457 2.00000 278 -0.5148 2.00000 279 -0.3269 2.00000 280 -0.3128 2.00000 281 5.5794 0.00000 282 5.7203 0.00000 283 6.0150 0.00000 284 6.0503 0.00000 285 6.0926 0.00000 286 6.1886 0.00000 287 6.4748 0.00000 288 6.6520 0.00000 289 7.0050 0.00000 290 7.0232 0.00000 291 7.1334 0.00000 292 7.1687 0.00000 293 7.1982 0.00000 294 7.3550 0.00000 295 7.4108 0.00000 296 7.4153 0.00000 297 7.4192 0.00000 298 7.4399 0.00000 299 7.4888 0.00000 300 7.5667 0.00000 301 7.5896 0.00000 302 7.7212 0.00000 303 7.7469 0.00000 304 7.7831 0.00000 305 7.7933 0.00000 306 7.8043 0.00000 307 7.8504 0.00000 308 7.8603 0.00000 309 7.9727 0.00000 310 8.0003 0.00000 311 8.0134 0.00000 312 8.0488 0.00000 313 8.0590 0.00000 314 8.0967 0.00000 315 8.1015 0.00000 316 8.1259 0.00000 317 8.2086 0.00000 318 8.2163 0.00000 319 8.2330 0.00000 320 8.2499 0.00000 321 8.3134 0.00000 322 8.3236 0.00000 323 8.3898 0.00000 324 8.3914 0.00000 325 8.4588 0.00000 326 8.4712 0.00000 327 8.4951 0.00000 328 8.5010 0.00000 329 8.5327 0.00000 330 8.5671 0.00000 331 8.5700 0.00000 332 8.6343 0.00000 333 8.6564 0.00000 334 8.7537 0.00000 335 8.7588 0.00000 336 8.7965 0.00000 337 8.8265 0.00000 338 8.8361 0.00000 339 8.8733 0.00000 340 8.8752 0.00000 341 8.9149 0.00000 342 8.9325 0.00000 343 8.9435 0.00000 344 9.0411 0.00000 345 9.0618 0.00000 346 9.1018 0.00000 347 9.1410 0.00000 348 9.1441 0.00000 349 9.2037 0.00000 350 9.2291 0.00000 351 9.2468 0.00000 352 9.2896 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.134 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.134 -2.149 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.745 0.000 -0.000 -16.499 0.000 -0.000 -0.000 -0.001 0.000 -16.749 0.002 0.000 -16.502 0.001 -0.002 -0.002 -0.000 0.002 -16.748 -0.000 0.001 -16.501 0.000 0.000 -16.499 0.000 -0.000 -16.249 0.000 -0.000 -0.000 -0.001 0.000 -16.502 0.001 0.000 -16.252 0.001 -0.002 -0.002 -0.000 0.001 -16.501 -0.000 0.001 -16.251 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.008 -0.031 0.000 0.008 0.031 0.000 0.000 0.001 -0.001 0.001 -0.007 0.217 0.000 0.054 0.016 0.000 -0.049 -0.000 0.000 0.000 -0.001 -0.000 -0.001 0.000 0.000 3.410 0.000 0.000 -1.376 0.000 0.000 0.034 0.001 0.000 0.000 0.000 -0.008 0.054 0.000 3.161 0.023 0.000 -1.168 -0.010 0.000 0.000 0.027 -0.012 -0.002 -0.031 0.016 0.000 0.023 3.269 0.000 -0.010 -1.262 0.000 0.000 -0.017 -0.009 -0.009 0.000 0.000 -1.376 0.000 0.000 1.353 0.000 0.000 -0.027 -0.001 0.000 0.000 0.000 0.008 -0.049 0.000 -1.168 -0.010 0.000 1.185 -0.002 0.000 0.000 -0.022 0.013 0.002 0.031 -0.000 0.000 -0.010 -1.262 0.000 -0.002 1.265 0.000 0.000 0.013 0.008 0.011 0.000 0.000 0.034 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.027 -0.017 0.000 -0.022 0.013 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.012 -0.009 0.000 0.013 0.008 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.002 -0.009 0.000 0.002 0.011 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2997387 Edisp (eV): -12.73167 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.77773 1160.77773 1160.77773 Ewald -5492.00937 -8407.02820 -7174.83989 -0.00000 0.00000 433.98563 Hartree 5778.46680 3857.05142 4370.71972 -0.00005 -0.00002 297.87315 E(xc) -2509.94010 -2514.72957 -2510.63776 0.00015 0.00003 1.28560 Local -8580.89500 -3960.74969 -5474.23433 0.00189 0.00003 -711.56198 n-local -689.18688 -697.26953 -687.19464 -0.01420 0.00010 -1.40577 augment 157.52775 171.11378 155.27998 -0.00204 -0.00008 -0.28343 Kinetic 10188.70792 10405.81119 10175.40079 0.06067 0.00250 -19.61895 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.69965 -15.12982 -13.73751 -0.00000 0.00000 0.39234 ------------------------------------------------------------------------------------- Total -0.25079 -0.15269 1.53411 0.00000 0.00000 0.66659 in kB -0.27012 -0.16445 1.65231 0.00000 0.00000 0.71795 external pressure = 0.41 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.57 direct lattice vectors reciprocal lattice vectors 19.785064200 0.000000000 -0.225612072 0.050599437 -0.062811485 0.004933764 9.892532100 7.960327676 -0.112806036 0.000000000 0.125622969 0.000000000 -0.921984277 0.000000000 9.455637636 0.001207306 0.000000000 0.105874734 length of vectors 19.786350502 12.698099593 9.500480942 0.080807968 0.125622969 0.105881617 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.117E+03 -.436E-05 0.486E+02 0.116E+03 0.106E-10 -.488E+02 0.694E+00 0.000E+00 0.243E+00 -.480E-02 -.236E-06 0.811E-03 0.117E+03 0.436E-05 -.486E+02 -.116E+03 -.109E-10 0.488E+02 -.694E+00 0.000E+00 -.243E+00 0.480E-02 0.236E-06 -.811E-03 -.142E+03 -.922E-05 0.721E+02 0.141E+03 -.953E-11 -.718E+02 0.414E+00 0.000E+00 -.273E+00 -.908E-02 0.306E-07 -.127E-02 0.142E+03 0.922E-05 -.721E+02 -.141E+03 0.963E-11 0.718E+02 -.414E+00 0.000E+00 0.273E+00 0.908E-02 -.306E-07 0.127E-02 -.271E+02 -.739E+02 -.623E+02 0.266E+02 0.735E+02 0.629E+02 0.376E+00 0.434E+00 -.404E+00 -.568E-02 -.204E-02 0.725E-03 0.271E+02 -.739E+02 0.623E+02 -.266E+02 0.735E+02 -.629E+02 -.376E+00 0.434E+00 0.404E+00 0.568E-02 -.204E-02 -.725E-03 0.271E+02 0.739E+02 0.623E+02 -.266E+02 -.735E+02 -.629E+02 -.376E+00 -.434E+00 0.404E+00 0.568E-02 0.204E-02 -.725E-03 -.271E+02 0.739E+02 -.623E+02 0.266E+02 -.735E+02 0.629E+02 0.376E+00 -.434E+00 -.404E+00 -.568E-02 0.204E-02 0.725E-03 -.799E-12 0.453E-13 -.226E-11 -.140E-12 -.172E-12 -.135E-12 0.101E-27 0.000E+00 0.000E+00 0.457E-12 -.592E-12 -.573E-12 0.419E-13 0.694E-13 0.299E-13 -.301E-12 0.657E-12 0.111E-11 0.000E+00 0.000E+00 0.000E+00 0.100E-11 0.531E-12 0.549E-12 -.366E-13 -.339E-13 -.430E-13 0.138E-12 -.629E-13 -.517E-12 -.505E-28 0.000E+00 0.404E-27 -.997E-12 -.630E-12 -.568E-12 -.395E-12 -.470E-12 0.178E-11 0.125E-12 0.754E-13 -.270E-12 0.530E-27 0.000E+00 0.000E+00 -.364E-12 0.414E-12 -.273E-12 0.858E+00 -.256E+01 0.416E+00 -.905E+00 0.268E+01 -.679E+00 0.662E-01 -.122E+00 0.240E+00 0.283E-04 -.609E-03 -.695E-03 -.858E+00 -.256E+01 -.416E+00 0.905E+00 0.268E+01 0.679E+00 -.662E-01 -.122E+00 -.240E+00 -.282E-04 -.609E-03 0.695E-03 -.858E+00 0.256E+01 -.416E+00 0.905E+00 -.268E+01 0.679E+00 -.662E-01 0.122E+00 -.240E+00 -.283E-04 0.609E-03 0.695E-03 0.858E+00 0.256E+01 0.416E+00 -.905E+00 -.268E+01 -.679E+00 0.662E-01 0.122E+00 0.240E+00 0.282E-04 0.609E-03 -.695E-03 -.465E+02 -.278E+01 -.853E+01 0.454E+02 0.954E+00 0.886E+01 0.114E+01 0.181E+01 -.286E+00 -.685E-02 -.612E-02 -.538E-03 0.465E+02 -.278E+01 0.853E+01 -.454E+02 0.954E+00 -.886E+01 -.114E+01 0.181E+01 0.286E+00 0.685E-02 -.612E-02 0.538E-03 0.465E+02 0.278E+01 0.853E+01 -.454E+02 -.954E+00 -.886E+01 -.114E+01 -.181E+01 0.286E+00 0.685E-02 0.612E-02 0.538E-03 -.465E+02 0.278E+01 -.853E+01 0.454E+02 -.954E+00 0.886E+01 0.114E+01 -.181E+01 -.286E+00 -.685E-02 0.612E-02 -.538E-03 0.563E+02 -.704E+01 0.685E+01 -.590E+02 0.862E+01 -.707E+01 0.242E+01 -.157E+01 0.201E+00 0.102E-01 -.208E-02 0.250E-03 -.563E+02 -.704E+01 -.685E+01 0.590E+02 0.862E+01 0.707E+01 -.242E+01 -.157E+01 -.201E+00 -.102E-01 -.208E-02 -.250E-03 -.563E+02 0.704E+01 -.685E+01 0.590E+02 -.862E+01 0.707E+01 -.242E+01 0.157E+01 -.201E+00 -.102E-01 0.208E-02 -.250E-03 0.563E+02 0.704E+01 0.685E+01 -.590E+02 -.862E+01 -.707E+01 0.242E+01 0.157E+01 0.201E+00 0.102E-01 0.208E-02 0.250E-03 -.105E+02 -.176E-05 -.525E+02 0.102E+02 -.948E-12 0.527E+02 0.398E+00 0.000E+00 -.686E-01 -.188E-02 0.372E-06 -.988E-03 0.105E+02 0.176E-05 0.525E+02 -.102E+02 0.100E-11 -.527E+02 -.398E+00 0.000E+00 0.686E-01 0.188E-02 -.372E-06 0.988E-03 0.288E+02 -.411E-05 0.581E+02 -.294E+02 -.141E-11 -.587E+02 0.614E+00 0.271E-19 0.571E+00 -.709E-02 0.312E-06 0.369E-02 -.288E+02 0.411E-05 -.581E+02 0.294E+02 0.151E-11 0.587E+02 -.614E+00 -.271E-19 -.571E+00 0.709E-02 -.312E-06 -.369E-02 0.243E+02 -.810E+02 0.321E+02 -.247E+02 0.812E+02 -.325E+02 0.407E+00 -.714E-01 0.372E+00 -.462E-02 0.464E-04 -.163E-02 -.243E+02 -.810E+02 -.321E+02 0.247E+02 0.812E+02 0.325E+02 -.407E+00 -.714E-01 -.372E+00 0.462E-02 0.465E-04 0.163E-02 -.243E+02 0.810E+02 -.321E+02 0.247E+02 -.812E+02 0.325E+02 -.407E+00 0.714E-01 -.372E+00 0.462E-02 -.464E-04 0.163E-02 0.243E+02 0.810E+02 0.321E+02 -.247E+02 -.812E+02 -.325E+02 0.407E+00 0.714E-01 0.372E+00 -.462E-02 -.465E-04 -.163E-02 0.161E+02 -.229E+03 0.997E+02 -.251E+02 0.265E+03 -.120E+03 0.908E+01 -.357E+02 0.201E+02 -.477E-02 0.696E-03 -.219E-02 -.161E+02 -.229E+03 -.997E+02 0.251E+02 0.265E+03 0.120E+03 -.908E+01 -.357E+02 -.201E+02 0.477E-02 0.696E-03 0.219E-02 -.161E+02 0.229E+03 -.997E+02 0.251E+02 -.265E+03 0.120E+03 -.908E+01 0.357E+02 -.201E+02 0.477E-02 -.696E-03 0.219E-02 0.161E+02 0.229E+03 0.997E+02 -.251E+02 -.265E+03 -.120E+03 0.908E+01 0.357E+02 0.201E+02 -.477E-02 -.696E-03 -.219E-02 0.118E+02 0.219E+03 0.108E+03 -.190E+02 -.256E+03 -.131E+03 0.719E+01 0.368E+02 0.223E+02 -.279E-02 0.232E-03 0.301E-02 -.118E+02 0.219E+03 -.108E+03 0.190E+02 -.256E+03 0.131E+03 -.719E+01 0.368E+02 -.223E+02 0.279E-02 0.233E-03 -.301E-02 -.118E+02 -.219E+03 -.108E+03 0.190E+02 0.256E+03 0.131E+03 -.719E+01 -.368E+02 -.223E+02 0.279E-02 -.232E-03 -.301E-02 0.118E+02 -.219E+03 0.108E+03 -.190E+02 0.256E+03 -.131E+03 0.719E+01 -.368E+02 0.223E+02 -.279E-02 -.233E-03 0.301E-02 0.454E+02 0.924E+01 -.228E+03 -.604E+02 -.109E+02 0.269E+03 0.151E+02 0.172E+01 -.410E+02 -.702E-02 -.593E-02 0.545E-03 -.454E+02 0.924E+01 0.228E+03 0.604E+02 -.109E+02 -.269E+03 -.151E+02 0.172E+01 0.410E+02 0.702E-02 -.593E-02 -.544E-03 -.454E+02 -.924E+01 0.228E+03 0.604E+02 0.109E+02 -.269E+03 -.151E+02 -.172E+01 0.410E+02 0.702E-02 0.593E-02 -.545E-03 0.454E+02 -.924E+01 -.228E+03 -.604E+02 0.109E+02 0.269E+03 0.151E+02 -.172E+01 -.410E+02 -.702E-02 0.593E-02 0.544E-03 -.547E+01 -.202E+03 0.103E+03 -.296E+01 0.237E+03 -.120E+03 0.846E+01 -.346E+02 0.174E+02 -.333E-02 0.309E-02 -.502E-02 0.547E+01 -.202E+03 -.103E+03 0.296E+01 0.237E+03 0.120E+03 -.846E+01 -.346E+02 -.174E+02 0.333E-02 0.309E-02 0.502E-02 0.547E+01 0.202E+03 -.103E+03 0.296E+01 -.237E+03 0.120E+03 -.846E+01 0.346E+02 -.174E+02 0.333E-02 -.309E-02 0.502E-02 -.547E+01 0.202E+03 0.103E+03 -.296E+01 -.237E+03 -.120E+03 0.846E+01 0.346E+02 0.174E+02 -.333E-02 -.309E-02 -.502E-02 0.221E+01 0.187E+03 0.110E+03 -.130E+02 -.218E+03 -.127E+03 0.109E+02 0.314E+02 0.170E+02 -.632E-02 0.585E-02 -.545E-02 -.221E+01 0.187E+03 -.110E+03 0.130E+02 -.218E+03 0.127E+03 -.109E+02 0.314E+02 -.170E+02 0.632E-02 0.585E-02 0.545E-02 -.221E+01 -.187E+03 -.110E+03 0.130E+02 0.218E+03 0.127E+03 -.109E+02 -.314E+02 -.170E+02 0.632E-02 -.585E-02 0.545E-02 0.221E+01 -.187E+03 0.110E+03 -.130E+02 0.218E+03 -.127E+03 0.109E+02 -.314E+02 0.170E+02 -.632E-02 -.585E-02 -.545E-02 0.214E+02 -.195E+02 -.217E+03 -.344E+02 0.209E+02 0.256E+03 0.131E+02 -.140E+01 -.391E+02 -.671E-02 -.621E-03 -.507E-02 -.214E+02 -.195E+02 0.217E+03 0.344E+02 0.209E+02 -.256E+03 -.131E+02 -.140E+01 0.391E+02 0.671E-02 -.620E-03 0.507E-02 -.214E+02 0.195E+02 0.217E+03 0.344E+02 -.209E+02 -.256E+03 -.131E+02 0.140E+01 0.391E+02 0.671E-02 0.621E-03 0.507E-02 0.214E+02 0.195E+02 -.217E+03 -.344E+02 -.209E+02 0.256E+03 0.131E+02 0.140E+01 -.391E+02 -.671E-02 0.620E-03 -.507E-02 -.238E+03 -.510E+02 -.205E+02 0.278E+03 0.575E+02 0.261E+02 -.404E+02 -.649E+01 -.558E+01 -.498E-02 -.195E-02 0.106E-02 0.238E+03 -.510E+02 0.205E+02 -.278E+03 0.575E+02 -.261E+02 0.404E+02 -.649E+01 0.558E+01 0.499E-02 -.195E-02 -.106E-02 0.238E+03 0.510E+02 0.205E+02 -.278E+03 -.575E+02 -.261E+02 0.404E+02 0.649E+01 0.558E+01 0.498E-02 0.195E-02 -.106E-02 -.238E+03 0.510E+02 -.205E+02 0.278E+03 -.575E+02 0.261E+02 -.404E+02 0.649E+01 -.558E+01 -.499E-02 0.195E-02 0.106E-02 -.275E+03 0.219E+02 0.582E+00 0.322E+03 -.247E+02 0.728E+00 -.469E+02 0.281E+01 -.138E+01 -.335E-02 0.170E-02 -.609E-02 0.275E+03 0.219E+02 -.582E+00 -.322E+03 -.247E+02 -.728E+00 0.469E+02 0.281E+01 0.138E+01 0.335E-02 0.170E-02 0.609E-02 0.275E+03 -.219E+02 -.582E+00 -.322E+03 0.247E+02 -.728E+00 0.469E+02 -.281E+01 0.138E+01 0.335E-02 -.170E-02 0.609E-02 -.275E+03 -.219E+02 0.582E+00 0.322E+03 0.247E+02 0.728E+00 -.469E+02 -.281E+01 -.138E+01 -.335E-02 -.170E-02 -.609E-02 -.130E+02 -.545E-05 -.114E+03 -.352E+01 -.389E-12 0.844E+02 0.165E+02 0.271E-19 0.300E+02 0.532E-02 0.476E-07 -.132E-01 0.130E+02 0.545E-05 0.114E+03 0.352E+01 0.286E-11 -.844E+02 -.165E+02 -.271E-19 -.300E+02 -.532E-02 -.476E-07 0.132E-01 -.534E+01 -.952E-06 -.105E+03 0.390E+01 0.304E-11 0.725E+02 0.142E+01 0.000E+00 0.328E+02 -.492E-02 -.337E-06 0.851E-02 0.534E+01 0.952E-06 0.105E+03 -.390E+01 -.422E-11 -.725E+02 -.142E+01 0.000E+00 -.328E+02 0.492E-02 0.337E-06 -.851E-02 0.280E+02 0.507E+02 -.505E+01 -.329E+02 -.188E+02 -.425E+01 0.489E+01 -.319E+02 0.934E+01 -.240E-02 0.461E-03 0.811E-03 -.280E+02 0.507E+02 0.505E+01 0.329E+02 -.188E+02 0.425E+01 -.489E+01 -.319E+02 -.934E+01 0.240E-02 0.461E-03 -.811E-03 -.280E+02 -.507E+02 0.505E+01 0.329E+02 0.188E+02 0.425E+01 -.489E+01 0.319E+02 -.934E+01 0.240E-02 -.461E-03 -.811E-03 0.280E+02 -.507E+02 -.505E+01 -.329E+02 0.188E+02 -.425E+01 0.489E+01 0.319E+02 0.934E+01 -.240E-02 -.461E-03 0.811E-03 0.248E+02 -.116E+03 0.138E+03 -.637E+02 0.112E+03 -.149E+03 0.389E+02 0.328E+01 0.109E+02 0.141E-03 -.153E-02 -.120E-01 -.248E+02 -.116E+03 -.138E+03 0.637E+02 0.112E+03 0.149E+03 -.389E+02 0.328E+01 -.109E+02 -.141E-03 -.153E-02 0.120E-01 -.248E+02 0.116E+03 -.138E+03 0.637E+02 -.112E+03 0.149E+03 -.389E+02 -.328E+01 -.109E+02 -.141E-03 0.153E-02 0.120E-01 0.248E+02 0.116E+03 0.138E+03 -.637E+02 -.112E+03 -.149E+03 0.389E+02 -.328E+01 0.109E+02 0.141E-03 0.153E-02 -.120E-01 0.159E+02 0.868E+02 0.112E+03 -.520E+02 -.719E+02 -.117E+03 0.361E+02 -.148E+02 0.513E+01 0.785E-02 0.319E-02 0.908E-02 -.159E+02 0.868E+02 -.112E+03 0.520E+02 -.719E+02 0.117E+03 -.361E+02 -.148E+02 -.513E+01 -.785E-02 0.319E-02 -.908E-02 -.159E+02 -.868E+02 -.112E+03 0.520E+02 0.719E+02 0.117E+03 -.361E+02 0.148E+02 -.513E+01 -.785E-02 -.319E-02 -.908E-02 0.159E+02 -.868E+02 0.112E+03 -.520E+02 0.719E+02 -.117E+03 0.361E+02 0.148E+02 0.513E+01 0.785E-02 -.319E-02 0.908E-02 -.223E+02 0.266E+02 -.270E+02 0.440E+02 -.427E+01 0.399E+02 -.218E+02 -.223E+02 -.129E+02 -.325E-02 -.560E-03 -.227E-02 0.223E+02 0.266E+02 0.270E+02 -.440E+02 -.427E+01 -.399E+02 0.218E+02 -.223E+02 0.129E+02 0.325E-02 -.560E-03 0.227E-02 0.223E+02 -.266E+02 0.270E+02 -.440E+02 0.427E+01 -.399E+02 0.218E+02 0.223E+02 0.129E+02 0.325E-02 0.560E-03 0.227E-02 -.223E+02 -.266E+02 -.270E+02 0.440E+02 0.427E+01 0.399E+02 -.218E+02 0.223E+02 -.129E+02 -.325E-02 0.560E-03 -.227E-02 0.452E+02 -.473E-05 -.468E+02 -.747E+02 0.111E-11 0.243E+02 0.294E+02 0.000E+00 0.224E+02 -.858E-02 -.137E-06 0.191E-02 -.452E+02 0.473E-05 0.468E+02 0.747E+02 -.540E-12 -.243E+02 -.294E+02 0.000E+00 -.224E+02 0.858E-02 0.137E-06 -.191E-02 -.737E+02 -.875E-05 -.277E+02 0.815E+02 -.270E-12 0.286E+02 -.780E+01 0.212E-21 -.680E+00 -.185E-02 0.471E-07 -.124E-02 0.737E+02 0.875E-05 0.277E+02 -.815E+02 0.519E-12 -.286E+02 0.780E+01 -.212E-21 0.680E+00 0.185E-02 -.471E-07 0.124E-02 0.239E+02 -.807E-06 -.940E+02 -.269E+02 0.315E-12 0.102E+03 0.320E+01 0.000E+00 -.771E+01 -.397E-03 0.468E-07 -.370E-03 -.239E+02 0.807E-06 0.940E+02 0.269E+02 -.108E-13 -.102E+03 -.320E+01 0.000E+00 0.771E+01 0.397E-03 -.468E-07 0.370E-03 -.522E+02 -.268E-06 -.434E+02 0.589E+02 0.277E-12 0.469E+02 -.669E+01 0.000E+00 -.333E+01 -.205E-02 -.610E-07 0.127E-03 0.522E+02 0.268E-06 0.434E+02 -.589E+02 -.372E-12 -.469E+02 0.669E+01 0.000E+00 0.333E+01 0.205E-02 0.610E-07 -.127E-03 0.528E+02 -.865E-06 -.834E+02 -.586E+02 0.285E-12 0.897E+02 0.582E+01 0.000E+00 -.613E+01 0.402E-03 -.338E-07 0.161E-03 -.528E+02 0.865E-06 0.834E+02 0.586E+02 -.637E-12 -.897E+02 -.582E+01 0.000E+00 0.613E+01 -.402E-03 0.338E-07 -.161E-03 -.338E+02 0.274E+02 -.489E+02 0.380E+02 -.293E+02 0.541E+02 -.421E+01 0.190E+01 -.518E+01 -.291E-03 0.154E-04 0.205E-03 0.338E+02 0.274E+02 0.489E+02 -.380E+02 -.293E+02 -.541E+02 0.421E+01 0.190E+01 0.518E+01 0.291E-03 0.153E-04 -.205E-03 0.338E+02 -.274E+02 0.489E+02 -.380E+02 0.293E+02 -.541E+02 0.421E+01 -.190E+01 0.518E+01 0.291E-03 -.154E-04 -.205E-03 -.338E+02 -.274E+02 -.489E+02 0.380E+02 0.293E+02 0.541E+02 -.421E+01 -.190E+01 -.518E+01 -.291E-03 -.153E-04 0.205E-03 0.406E+02 0.638E+02 0.206E+02 -.447E+02 -.697E+02 -.227E+02 0.412E+01 0.600E+01 0.215E+01 -.108E-02 -.512E-04 0.227E-03 -.406E+02 0.638E+02 -.206E+02 0.447E+02 -.697E+02 0.227E+02 -.412E+01 0.600E+01 -.215E+01 0.108E-02 -.512E-04 -.227E-03 -.406E+02 -.638E+02 -.206E+02 0.447E+02 0.697E+02 0.227E+02 -.412E+01 -.600E+01 -.215E+01 0.108E-02 0.512E-04 -.227E-03 0.406E+02 -.638E+02 0.206E+02 -.447E+02 0.697E+02 -.227E+02 0.412E+01 -.600E+01 0.215E+01 -.108E-02 0.512E-04 0.227E-03 -.573E+02 -.167E+02 0.561E+02 0.639E+02 0.158E+02 -.612E+02 -.645E+01 0.904E+00 0.494E+01 -.170E-02 -.177E-03 -.363E-03 0.573E+02 -.167E+02 -.561E+02 -.639E+02 0.158E+02 0.612E+02 0.645E+01 0.904E+00 -.494E+01 0.170E-02 -.177E-03 0.363E-03 0.573E+02 0.167E+02 -.561E+02 -.639E+02 -.158E+02 0.612E+02 0.645E+01 -.904E+00 -.494E+01 0.170E-02 0.177E-03 0.363E-03 -.573E+02 0.167E+02 0.561E+02 0.639E+02 -.158E+02 -.612E+02 -.645E+01 -.904E+00 0.494E+01 -.170E-02 0.177E-03 -.363E-03 -.332E+02 -.446E+02 -.232E+02 0.359E+02 0.479E+02 0.298E+02 -.278E+01 -.329E+01 -.660E+01 -.765E-03 -.181E-04 -.755E-03 0.332E+02 -.446E+02 0.232E+02 -.359E+02 0.479E+02 -.298E+02 0.278E+01 -.329E+01 0.660E+01 0.765E-03 -.181E-04 0.755E-03 0.332E+02 0.446E+02 0.232E+02 -.359E+02 -.479E+02 -.298E+02 0.278E+01 0.329E+01 0.660E+01 0.765E-03 0.181E-04 0.755E-03 -.332E+02 0.446E+02 -.232E+02 0.359E+02 -.479E+02 0.298E+02 -.278E+01 0.329E+01 -.660E+01 -.765E-03 0.181E-04 -.755E-03 -.549E+02 0.284E+02 0.618E+02 0.608E+02 -.295E+02 -.679E+02 -.577E+01 0.104E+01 0.606E+01 -.832E-03 0.339E-03 0.927E-03 0.549E+02 0.284E+02 -.618E+02 -.608E+02 -.295E+02 0.679E+02 0.577E+01 0.104E+01 -.606E+01 0.832E-03 0.339E-03 -.927E-03 0.549E+02 -.284E+02 -.618E+02 -.608E+02 0.295E+02 0.679E+02 0.577E+01 -.104E+01 -.606E+01 0.832E-03 -.339E-03 -.927E-03 -.549E+02 -.284E+02 0.618E+02 0.608E+02 0.295E+02 -.679E+02 -.577E+01 -.104E+01 0.606E+01 -.832E-03 -.339E-03 0.927E-03 -.269E+02 0.478E+02 -.246E+02 0.292E+02 -.517E+02 0.311E+02 -.224E+01 0.392E+01 -.651E+01 -.316E-03 0.664E-03 0.289E-03 0.269E+02 0.478E+02 0.246E+02 -.292E+02 -.517E+02 -.311E+02 0.224E+01 0.392E+01 0.651E+01 0.316E-03 0.664E-03 -.289E-03 0.269E+02 -.478E+02 0.246E+02 -.292E+02 0.517E+02 -.311E+02 0.224E+01 -.392E+01 0.651E+01 0.316E-03 -.664E-03 -.289E-03 -.269E+02 -.478E+02 -.246E+02 0.292E+02 0.517E+02 0.311E+02 -.224E+01 -.392E+01 -.651E+01 -.316E-03 -.664E-03 0.289E-03 -.474E+01 0.801E+02 0.308E+00 0.551E+01 -.880E+02 -.125E+01 -.795E+00 0.773E+01 0.951E+00 -.744E-03 0.298E-03 -.325E-03 0.474E+01 0.801E+02 -.308E+00 -.551E+01 -.880E+02 0.125E+01 0.795E+00 0.773E+01 -.951E+00 0.744E-03 0.298E-03 0.325E-03 0.474E+01 -.801E+02 -.308E+00 -.551E+01 0.880E+02 0.125E+01 0.795E+00 -.773E+01 -.951E+00 0.744E-03 -.298E-03 0.325E-03 -.474E+01 -.801E+02 0.308E+00 0.551E+01 0.880E+02 -.125E+01 -.795E+00 -.773E+01 0.951E+00 -.744E-03 -.298E-03 -.325E-03 0.466E+02 -.115E+02 0.187E+02 -.535E+02 0.133E+02 -.221E+02 0.692E+01 -.180E+01 0.343E+01 -.152E-02 -.719E-04 -.592E-03 -.466E+02 -.115E+02 -.187E+02 0.535E+02 0.133E+02 0.221E+02 -.692E+01 -.180E+01 -.343E+01 0.152E-02 -.719E-04 0.592E-03 -.466E+02 0.115E+02 -.187E+02 0.535E+02 -.133E+02 0.221E+02 -.692E+01 0.180E+01 -.343E+01 0.152E-02 0.719E-04 0.592E-03 0.466E+02 0.115E+02 0.187E+02 -.535E+02 -.133E+02 -.221E+02 0.692E+01 0.180E+01 0.343E+01 -.152E-02 0.719E-04 -.592E-03 -.582E+02 -.428E-05 0.157E+02 0.654E+02 0.264E-12 -.182E+02 -.715E+01 -.424E-21 0.244E+01 -.337E-03 0.482E-08 0.986E-04 0.582E+02 0.428E-05 -.157E+02 -.654E+02 -.165E-12 0.182E+02 0.715E+01 0.424E-21 -.244E+01 0.337E-03 -.482E-08 -.986E-04 0.118E+02 -.524E-07 -.780E+02 -.121E+02 0.809E-13 0.862E+02 0.167E+00 0.000E+00 -.811E+01 -.122E-02 -.212E-07 0.330E-05 -.118E+02 0.524E-07 0.780E+02 0.121E+02 -.278E-13 -.862E+02 -.167E+00 0.000E+00 0.811E+01 0.122E-02 0.212E-07 -.330E-05 ----------------------------------------------------------------------------------------------- -.622E-10 -.151E-09 0.102E-09 -.117E-12 -.719E-12 0.313E-12 0.533E-14 0.866E-14 -.888E-14 0.622E-11 -.780E-12 -.348E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46186 0.00000 3.91459 -0.040543 0.000000 -0.024773 5.40122 0.00000 5.31543 0.040543 0.000000 0.024773 2.84714 0.00000 8.59075 0.044408 0.000000 0.031207 16.01594 0.00000 0.63928 -0.044408 0.000000 -0.031207 22.90861 4.89516 7.71206 -0.036181 0.018281 -0.000017 15.73954 4.89516 1.29235 0.036181 0.018281 0.000017 5.84701 3.06517 1.40516 0.036181 -0.018281 0.000017 13.01607 3.06517 7.82487 -0.036181 -0.018281 -0.000017 9.43154 0.00000 4.61501 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.48527 3.98016 4.67142 -0.000000 0.000000 0.000000 14.37781 3.98016 4.55861 -0.000000 0.000000 0.000000 19.59468 4.01626 2.14713 0.025142 -0.004888 -0.022806 19.05346 4.01626 6.85728 -0.025142 -0.004888 0.022806 9.16093 3.94407 6.97009 -0.025142 0.004888 0.022806 9.70215 3.94407 2.25994 0.025142 0.004888 -0.022806 21.24681 5.26378 4.65380 0.011287 -0.026697 0.070737 17.40133 5.26378 4.35062 -0.011287 -0.026697 -0.070737 7.50880 2.69654 4.46342 -0.011287 0.026697 -0.070737 11.35428 2.69654 4.76660 0.011287 0.026697 0.070737 16.95898 2.73719 9.17103 -0.192140 -0.000040 -0.038202 21.68917 2.73719 -0.16661 0.192140 -0.000040 0.038202 11.79663 5.22314 -0.05381 0.192140 0.000040 0.038202 7.06645 5.22314 9.28383 -0.192140 0.000040 -0.038202 3.87347 0.00000 2.36764 0.067025 0.000000 0.075848 14.98961 0.00000 6.86239 -0.067025 0.000000 -0.075848 2.10410 0.00000 5.49818 0.015285 0.000000 0.016954 16.75898 0.00000 3.73184 -0.015285 0.000000 -0.016954 23.33702 6.17151 1.06211 -0.014690 0.013265 -0.010315 15.31113 6.17151 7.94230 0.014690 0.013265 0.010315 5.41859 1.78881 8.05511 0.014690 -0.013265 0.010315 13.44449 1.78881 1.17492 -0.014690 -0.013265 -0.010315 20.32760 3.87012 8.43005 0.014932 -0.028022 0.070896 18.32054 3.87012 0.57436 -0.014932 -0.028022 -0.070896 8.42801 4.09021 0.68717 -0.014932 0.028022 -0.070896 10.43507 4.09021 8.54286 0.014932 0.028022 0.070896 20.87599 4.14906 3.75902 -0.072374 -0.059382 -0.089633 17.77216 4.14906 5.24540 0.072374 -0.059382 0.089633 7.87962 3.81127 5.35820 0.072374 0.059382 0.089633 10.98346 3.81127 3.87182 -0.072374 0.059382 -0.089633 20.62891 5.07691 5.97910 -0.006602 0.035810 0.002773 18.01924 5.07691 3.02532 0.006602 0.035810 -0.002773 8.12670 2.88341 3.13812 0.006602 -0.035810 -0.002773 10.73638 2.88341 6.09190 -0.006602 -0.035810 0.002773 20.81238 6.56458 4.04250 -0.025606 0.039158 -0.009208 17.83576 6.56458 4.96191 0.025606 0.039158 0.009208 7.94323 1.39575 5.07472 0.025606 -0.039158 0.009208 10.91985 1.39575 4.15531 -0.025606 -0.039158 -0.009208 20.23114 1.45449 8.68811 0.027219 0.028484 0.049897 18.41701 1.45449 0.31630 -0.027219 0.028484 -0.049897 8.52447 6.50584 0.42911 -0.027219 -0.028484 -0.049897 10.33861 6.50584 8.80092 0.027219 -0.028484 0.049897 21.14800 2.93307 1.20853 0.029785 -0.032159 -0.081531 17.50014 2.93307 7.79588 -0.029785 -0.032159 0.081531 7.60761 5.02726 7.90869 -0.029785 0.032159 0.081531 11.25547 5.02726 1.32134 0.029785 0.032159 -0.081531 22.72935 5.34022 4.80127 -0.002673 0.024495 -0.019241 15.91879 5.34022 4.20314 0.002673 0.024495 0.019241 6.02626 2.62011 4.31595 0.002673 -0.024495 0.019241 12.83682 2.62011 4.91408 -0.002673 -0.024495 -0.019241 3.37565 2.65363 0.08388 -0.202396 0.020453 -0.036172 15.48743 2.65363 9.14614 0.202396 0.020453 0.036172 25.37996 5.30670 9.03334 0.202396 -0.020453 0.036172 13.26818 5.30670 -0.02892 -0.202396 -0.020453 -0.036172 0.79443 0.00000 1.89292 -0.054810 0.000000 0.150746 18.06865 0.00000 7.33711 0.054810 0.000000 -0.150746 9.95226 0.00000 6.56244 -0.040857 0.000000 -0.081032 8.91082 0.00000 2.66759 0.040857 0.000000 0.081032 3.56289 2.67907 5.98084 -0.038998 0.022185 0.010925 15.30019 2.67907 3.24919 0.038998 0.022185 -0.010925 25.19273 5.28126 3.13638 0.038998 -0.022185 -0.010925 13.45542 5.28126 5.86803 -0.038998 -0.022185 0.010925 20.33471 5.81665 1.41888 -0.103868 -0.027844 -0.007810 18.31344 5.81665 7.58554 0.103868 -0.027844 0.007810 8.42091 2.14368 7.69834 0.103868 0.027844 0.007810 10.44217 2.14368 1.53168 -0.103868 0.027844 -0.007810 19.58177 2.15964 6.06848 -0.025066 0.071278 0.094037 19.06638 2.15964 2.93593 0.025066 0.071278 -0.094037 9.17385 5.80068 3.04874 0.025066 -0.071278 -0.094037 9.68923 5.80068 6.18129 -0.025066 -0.071278 0.094037 3.58658 2.99839 3.10851 -0.091469 0.117743 -0.030991 15.27650 2.99839 6.12152 0.091469 0.117743 0.030991 25.16904 4.96194 6.00871 0.091469 -0.117743 0.030991 13.47911 4.96194 2.99570 -0.091469 -0.117743 -0.030991 12.19659 0.00000 7.94385 -0.066758 0.000000 -0.080372 6.66649 0.00000 1.28617 0.066758 0.000000 0.080372 1.77649 0.00000 1.99391 -0.020059 0.000000 0.097672 17.08659 0.00000 7.23612 0.020059 0.000000 -0.097672 0.42933 0.00000 2.79803 0.122506 0.000000 -0.137370 18.43375 0.00000 6.43200 -0.122506 0.000000 0.137370 10.83764 0.00000 7.01978 0.018252 0.000000 0.055520 8.02544 0.00000 2.21024 -0.018252 0.000000 -0.055520 9.28912 0.00000 7.27179 0.104944 0.000000 0.094510 9.57396 0.00000 1.95824 -0.104944 0.000000 -0.094510 4.16835 2.37836 6.72764 0.002650 -0.020992 0.020019 14.69473 2.37836 2.50239 -0.002650 -0.020992 -0.020019 24.58726 5.58197 2.38958 -0.002650 0.020992 -0.020019 14.06088 5.58197 6.61483 0.002650 0.020992 0.020019 3.03950 1.87939 5.71075 -0.018461 0.065020 0.007850 15.82358 1.87939 3.51928 0.018461 0.065020 -0.007850 25.71611 6.08094 3.40647 0.018461 -0.065020 -0.007850 12.93203 6.08094 5.59794 -0.018461 -0.065020 0.007850 21.12085 5.70905 0.84302 0.126765 -0.023889 -0.071262 17.52729 5.70905 8.16139 -0.126765 -0.023889 0.071262 7.63476 2.25127 8.27420 -0.126765 0.023889 0.071262 11.22832 2.25127 0.95582 0.126765 0.023889 -0.071262 20.70211 6.22407 2.24061 -0.079927 0.053477 0.014025 17.94603 6.22407 6.76380 0.079927 0.053477 -0.014025 8.05350 1.73625 6.87661 0.079927 -0.053477 -0.014025 10.80958 1.73625 2.35342 -0.079927 -0.053477 0.014025 20.26424 2.03535 5.38627 0.144463 -0.011005 -0.112366 18.38391 2.03535 3.61814 -0.144463 -0.011005 0.112366 8.49138 5.92498 3.73095 -0.144463 0.011005 0.112366 10.37170 5.92498 5.49908 0.144463 0.011005 -0.112366 19.88488 1.66676 6.86890 0.066795 -0.016916 0.020353 18.76326 1.66676 2.13552 -0.066795 -0.016916 -0.020353 8.87073 6.29357 2.24832 -0.066795 0.016916 -0.020353 9.99235 6.29357 6.98170 0.066795 0.016916 0.020353 3.67961 2.02399 2.98424 0.009098 -0.105447 0.023409 15.18347 2.02399 6.24579 -0.009098 -0.105447 -0.023409 25.07600 5.93634 6.13298 -0.009098 0.105447 -0.023409 13.57214 5.93634 2.87143 0.009098 0.105447 0.023409 22.50701 3.20933 2.45217 0.085568 -0.001231 0.015489 16.14113 3.20933 6.55225 -0.085568 -0.001231 -0.015489 6.24860 4.75099 6.66505 -0.085568 0.001231 -0.015489 12.61448 4.75099 2.56497 0.085568 0.001231 0.015489 13.14197 0.00000 7.64872 0.046759 0.000000 -0.065006 5.72111 0.00000 1.58131 -0.046759 0.000000 0.065006 12.20068 0.00000 8.92535 -0.074954 0.000000 0.017968 6.66240 0.00000 0.30468 0.074954 0.000000 -0.017968 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9466305739 eV energy without entropy= -688.9466305739 energy(sigma->0) = -688.94663057 d Force = 0.7305511E-02[ 0.149E-02, 0.131E-01] d Energy = 0.7341443E-02-0.359E-04 d Force = 0.8692995E+00[ 0.894E+00, 0.844E+00] d Ewald = 0.5934292E+00 0.276E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1525571E-01 (-0.5347663E+00) number of electron 559.9999994 magnetization augmentation part 35.1261280 magnetization free energy = -0.676230215019E+03 energy without entropy= -0.676230215019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.9387761E-02 (-0.1162119E-01) number of electron 559.9999994 magnetization augmentation part 35.1147644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0298 1.0298 free energy = -0.676239602780E+03 energy without entropy= -0.676239602780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.7803910E-03 (-0.2914732E-03) number of electron 559.9999994 magnetization augmentation part 35.1130836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5371 1.0477 2.0265 free energy = -0.676238822389E+03 energy without entropy= -0.676238822389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1516868E-04 (-0.1763273E-03) number of electron 559.9999994 magnetization augmentation part 35.1155107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 2.3491 1.0240 1.0240 free energy = -0.676238807221E+03 energy without entropy= -0.676238807221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.8935749E-06 (-0.2852092E-04) number of electron 559.9999994 magnetization augmentation part 35.1154778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3950 2.4605 1.1516 1.1516 0.8165 free energy = -0.676238808114E+03 energy without entropy= -0.676238808114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3562018E-06 (-0.6222563E-05) number of electron 559.9999994 magnetization augmentation part 35.1154778 magnetization free energy = -0.676238807758E+03 energy without entropy= -0.676238807758E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3377 2 -35.3377 3 -34.9857 4 -34.9857 5 -34.8465 6 -34.8465 7 -34.8465 8 -34.8465 9 -38.8600 10 -38.9454 11 -38.8373 12 -38.8373 13 -38.8665 14 -38.8665 15 -38.8665 16 -38.8665 17 -95.0021 18 -95.0021 19 -95.0021 20 -95.0021 21 -94.7473 22 -94.7473 23 -94.7473 24 -94.7473 25 -93.7225 26 -93.7225 27 -93.2598 28 -93.2598 29 -93.0482 30 -93.0482 31 -93.0482 32 -93.0482 33 -74.3231 34 -74.3231 35 -74.3231 36 -74.3231 37 -74.4973 38 -74.4973 39 -74.4973 40 -74.4973 41 -74.5080 42 -74.5080 43 -74.5080 44 -74.5080 45 -74.6774 46 -74.6774 47 -74.6774 48 -74.6774 49 -74.5084 50 -74.5084 51 -74.5084 52 -74.5084 53 -74.3837 54 -74.3837 55 -74.3837 56 -74.3837 57 -74.6016 58 -74.6015 59 -74.6016 60 -74.6015 61 -74.0816 62 -74.0816 63 -74.0816 64 -74.0816 65 -74.9846 66 -74.9846 67 -74.6042 68 -74.6042 69 -74.8928 70 -74.8928 71 -74.8928 72 -74.8928 73 -74.8413 74 -74.8413 75 -74.8413 76 -74.8413 77 -75.1116 78 -75.1115 79 -75.1116 80 -75.1115 81 -74.9477 82 -74.9477 83 -74.9477 84 -74.9477 85 -74.7625 86 -74.7625 87 -38.4508 88 -38.4508 89 -38.8843 90 -38.8843 91 -37.7722 92 -37.7722 93 -38.6651 94 -38.6651 95 -38.0264 96 -38.0264 97 -38.0264 98 -38.0264 99 -38.3578 100 -38.3578 101 -38.3578 102 -38.3578 103 -38.3369 104 -38.3369 105 -38.3369 106 -38.3369 107 -38.3968 108 -38.3967 109 -38.3968 110 -38.3967 111 -38.8202 112 -38.8202 113 -38.8202 114 -38.8202 115 -38.5452 116 -38.5452 117 -38.5452 118 -38.5452 119 -38.4674 120 -38.4673 121 -38.4674 122 -38.4673 123 -38.2668 124 -38.2667 125 -38.2668 126 -38.2667 127 -38.3042 128 -38.3042 129 -38.3920 130 -38.3920 E-fermi : -0.0550 XC(G=0): -8.6688 alpha+bet : -7.9170 Fermi energy: -0.0549708240 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0601 2.00000 2 -28.0601 2.00000 3 -27.7241 2.00000 4 -27.7241 2.00000 5 -27.5834 2.00000 6 -27.5834 2.00000 7 -27.5748 2.00000 8 -27.5747 2.00000 9 -23.4633 2.00000 10 -23.4531 2.00000 11 -23.4056 2.00000 12 -23.4016 2.00000 13 -23.1738 2.00000 14 -23.1683 2.00000 15 -23.1054 2.00000 16 -23.1007 2.00000 17 -19.9211 2.00000 18 -19.8756 2.00000 19 -19.8453 2.00000 20 -19.8018 2.00000 21 -19.7491 2.00000 22 -19.7226 2.00000 23 -19.7145 2.00000 24 -19.7100 2.00000 25 -19.6506 2.00000 26 -19.6419 2.00000 27 -19.6338 2.00000 28 -19.6261 2.00000 29 -19.6152 2.00000 30 -19.6035 2.00000 31 -19.5221 2.00000 32 -19.5167 2.00000 33 -19.4993 2.00000 34 -19.4977 2.00000 35 -19.4643 2.00000 36 -19.4579 2.00000 37 -19.2999 2.00000 38 -19.2675 2.00000 39 -19.2363 2.00000 40 -19.2228 2.00000 41 -19.2046 2.00000 42 -19.1970 2.00000 43 -19.1945 2.00000 44 -19.1816 2.00000 45 -19.1749 2.00000 46 -19.1433 2.00000 47 -19.1154 2.00000 48 -19.0917 2.00000 49 -19.0638 2.00000 50 -19.0546 2.00000 51 -19.0106 2.00000 52 -18.9767 2.00000 53 -18.9756 2.00000 54 -18.9694 2.00000 55 -18.9179 2.00000 56 -18.9072 2.00000 57 -18.9053 2.00000 58 -18.9022 2.00000 59 -18.8842 2.00000 60 -18.8662 2.00000 61 -18.8211 2.00000 62 -18.7956 2.00000 63 -13.3941 2.00000 64 -13.3924 2.00000 65 -12.8619 2.00000 66 -12.8581 2.00000 67 -12.8008 2.00000 68 -12.8008 2.00000 69 -12.6814 2.00000 70 -12.6765 2.00000 71 -11.5747 2.00000 72 -11.5744 2.00000 73 -11.5640 2.00000 74 -11.5622 2.00000 75 -11.5297 2.00000 76 -11.5296 2.00000 77 -11.2512 2.00000 78 -11.2500 2.00000 79 -11.2337 2.00000 80 -11.2287 2.00000 81 -11.2184 2.00000 82 -11.2177 2.00000 83 -11.1775 2.00000 84 -11.1699 2.00000 85 -11.1330 2.00000 86 -11.1274 2.00000 87 -11.1034 2.00000 88 -11.0988 2.00000 89 -11.0777 2.00000 90 -11.0733 2.00000 91 -11.0728 2.00000 92 -11.0702 2.00000 93 -11.0554 2.00000 94 -11.0546 2.00000 95 -9.4767 2.00000 96 -9.3085 2.00000 97 -9.2954 2.00000 98 -9.1422 2.00000 99 -9.1065 2.00000 100 -8.8994 2.00000 101 -8.8727 2.00000 102 -8.7201 2.00000 103 -7.9984 2.00000 104 -7.8356 2.00000 105 -7.7749 2.00000 106 -7.7124 2.00000 107 -7.6679 2.00000 108 -7.6413 2.00000 109 -7.5901 2.00000 110 -7.5610 2.00000 111 -7.4974 2.00000 112 -7.4653 2.00000 113 -7.4585 2.00000 114 -7.4557 2.00000 115 -7.4153 2.00000 116 -7.3768 2.00000 117 -7.3539 2.00000 118 -7.3490 2.00000 119 -7.3326 2.00000 120 -7.2846 2.00000 121 -7.2814 2.00000 122 -7.2777 2.00000 123 -7.2046 2.00000 124 -7.1081 2.00000 125 -7.0386 2.00000 126 -7.0319 2.00000 127 -6.9822 2.00000 128 -6.8823 2.00000 129 -6.8014 2.00000 130 -6.7804 2.00000 131 -6.6588 2.00000 132 -6.6586 2.00000 133 -6.6538 2.00000 134 -6.6049 2.00000 135 -6.5898 2.00000 136 -6.4989 2.00000 137 -6.4186 2.00000 138 -6.4055 2.00000 139 -6.3624 2.00000 140 -6.2658 2.00000 141 -6.2553 2.00000 142 -6.2369 2.00000 143 -6.1061 2.00000 144 -6.0941 2.00000 145 -5.9868 2.00000 146 -5.9805 2.00000 147 -5.7812 2.00000 148 -5.7381 2.00000 149 -5.3143 2.00000 150 -5.2812 2.00000 151 -5.0630 2.00000 152 -5.0028 2.00000 153 -4.9063 2.00000 154 -4.8933 2.00000 155 -4.8569 2.00000 156 -4.8023 2.00000 157 -4.7841 2.00000 158 -4.6689 2.00000 159 -4.5350 2.00000 160 -4.5182 2.00000 161 -4.5004 2.00000 162 -4.4606 2.00000 163 -4.3759 2.00000 164 -4.3721 2.00000 165 -4.3471 2.00000 166 -4.3072 2.00000 167 -4.1948 2.00000 168 -4.1924 2.00000 169 -3.7848 2.00000 170 -3.7576 2.00000 171 -3.7336 2.00000 172 -3.6667 2.00000 173 -3.6450 2.00000 174 -3.6095 2.00000 175 -3.5516 2.00000 176 -3.5203 2.00000 177 -3.4921 2.00000 178 -3.4782 2.00000 179 -3.4380 2.00000 180 -3.3677 2.00000 181 -3.3121 2.00000 182 -3.3017 2.00000 183 -3.2961 2.00000 184 -3.2803 2.00000 185 -3.2159 2.00000 186 -3.2060 2.00000 187 -3.1909 2.00000 188 -3.1628 2.00000 189 -3.1559 2.00000 190 -3.1302 2.00000 191 -3.0637 2.00000 192 -2.9955 2.00000 193 -2.9746 2.00000 194 -2.9530 2.00000 195 -2.9257 2.00000 196 -2.8724 2.00000 197 -2.8500 2.00000 198 -2.8440 2.00000 199 -2.8413 2.00000 200 -2.7971 2.00000 201 -2.7883 2.00000 202 -2.7130 2.00000 203 -2.6421 2.00000 204 -2.6295 2.00000 205 -2.5955 2.00000 206 -2.5820 2.00000 207 -2.5610 2.00000 208 -2.5330 2.00000 209 -2.4145 2.00000 210 -2.4008 2.00000 211 -2.2902 2.00000 212 -2.2525 2.00000 213 -2.2494 2.00000 214 -2.2334 2.00000 215 -2.1755 2.00000 216 -2.1694 2.00000 217 -2.1601 2.00000 218 -2.1320 2.00000 219 -2.0749 2.00000 220 -2.0196 2.00000 221 -1.9911 2.00000 222 -1.8939 2.00000 223 -1.8777 2.00000 224 -1.8536 2.00000 225 -1.7458 2.00000 226 -1.7451 2.00000 227 -1.7175 2.00000 228 -1.6746 2.00000 229 -1.5601 2.00000 230 -1.5490 2.00000 231 -1.5183 2.00000 232 -1.5158 2.00000 233 -1.4762 2.00000 234 -1.4709 2.00000 235 -1.3802 2.00000 236 -1.3401 2.00000 237 -1.2965 2.00000 238 -1.2755 2.00000 239 -1.2231 2.00000 240 -1.2011 2.00000 241 -1.1983 2.00000 242 -1.1819 2.00000 243 -1.1799 2.00000 244 -1.1556 2.00000 245 -1.1518 2.00000 246 -1.1148 2.00000 247 -1.1129 2.00000 248 -1.0776 2.00000 249 -1.0545 2.00000 250 -1.0480 2.00000 251 -1.0415 2.00000 252 -1.0123 2.00000 253 -0.9644 2.00000 254 -0.9610 2.00000 255 -0.9548 2.00000 256 -0.9436 2.00000 257 -0.9321 2.00000 258 -0.9128 2.00000 259 -0.9065 2.00000 260 -0.8837 2.00000 261 -0.8705 2.00000 262 -0.8579 2.00000 263 -0.8228 2.00000 264 -0.8193 2.00000 265 -0.8153 2.00000 266 -0.7870 2.00000 267 -0.7569 2.00000 268 -0.7430 2.00000 269 -0.7355 2.00000 270 -0.7274 2.00000 271 -0.6780 2.00000 272 -0.6609 2.00000 273 -0.6388 2.00000 274 -0.6340 2.00000 275 -0.5942 2.00000 276 -0.5920 2.00000 277 -0.5661 2.00000 278 -0.5336 2.00000 279 -0.3243 2.00000 280 -0.3183 2.00000 281 4.6866 0.00000 282 5.8376 0.00000 283 6.0584 0.00000 284 6.3446 0.00000 285 6.4675 0.00000 286 6.6035 0.00000 287 6.6930 0.00000 288 6.6988 0.00000 289 6.8699 0.00000 290 6.9604 0.00000 291 7.0694 0.00000 292 7.1114 0.00000 293 7.1186 0.00000 294 7.2181 0.00000 295 7.2826 0.00000 296 7.2931 0.00000 297 7.3512 0.00000 298 7.4670 0.00000 299 7.5274 0.00000 300 7.6371 0.00000 301 7.6718 0.00000 302 7.6886 0.00000 303 7.7202 0.00000 304 7.7586 0.00000 305 7.7880 0.00000 306 7.8535 0.00000 307 7.8813 0.00000 308 7.8977 0.00000 309 7.9390 0.00000 310 7.9721 0.00000 311 8.0206 0.00000 312 8.0341 0.00000 313 8.0773 0.00000 314 8.1165 0.00000 315 8.1413 0.00000 316 8.1542 0.00000 317 8.1665 0.00000 318 8.1970 0.00000 319 8.2103 0.00000 320 8.2479 0.00000 321 8.2564 0.00000 322 8.3043 0.00000 323 8.3260 0.00000 324 8.3862 0.00000 325 8.4310 0.00000 326 8.4429 0.00000 327 8.5030 0.00000 328 8.5283 0.00000 329 8.5819 0.00000 330 8.6123 0.00000 331 8.6176 0.00000 332 8.6552 0.00000 333 8.6761 0.00000 334 8.6872 0.00000 335 8.7475 0.00000 336 8.7486 0.00000 337 8.7922 0.00000 338 8.8404 0.00000 339 8.8628 0.00000 340 8.8637 0.00000 341 8.8954 0.00000 342 8.9473 0.00000 343 8.9701 0.00000 344 9.0175 0.00000 345 9.0383 0.00000 346 9.0393 0.00000 347 9.0842 0.00000 348 9.1058 0.00000 349 9.1381 0.00000 350 9.1699 0.00000 351 9.2167 0.00000 352 9.2904 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0601 2.00000 2 -28.0601 2.00000 3 -27.7241 2.00000 4 -27.7241 2.00000 5 -27.5834 2.00000 6 -27.5834 2.00000 7 -27.5748 2.00000 8 -27.5748 2.00000 9 -23.4624 2.00000 10 -23.4539 2.00000 11 -23.4065 2.00000 12 -23.4008 2.00000 13 -23.1743 2.00000 14 -23.1678 2.00000 15 -23.1048 2.00000 16 -23.1013 2.00000 17 -19.9210 2.00000 18 -19.8750 2.00000 19 -19.8457 2.00000 20 -19.8043 2.00000 21 -19.7411 2.00000 22 -19.7293 2.00000 23 -19.7133 2.00000 24 -19.7068 2.00000 25 -19.6545 2.00000 26 -19.6468 2.00000 27 -19.6350 2.00000 28 -19.6270 2.00000 29 -19.6147 2.00000 30 -19.5972 2.00000 31 -19.5223 2.00000 32 -19.5156 2.00000 33 -19.4991 2.00000 34 -19.4986 2.00000 35 -19.4611 2.00000 36 -19.4608 2.00000 37 -19.2980 2.00000 38 -19.2678 2.00000 39 -19.2364 2.00000 40 -19.2259 2.00000 41 -19.2017 2.00000 42 -19.2011 2.00000 43 -19.1992 2.00000 44 -19.1791 2.00000 45 -19.1777 2.00000 46 -19.1399 2.00000 47 -19.1083 2.00000 48 -19.0846 2.00000 49 -19.0697 2.00000 50 -19.0591 2.00000 51 -19.0099 2.00000 52 -18.9773 2.00000 53 -18.9765 2.00000 54 -18.9692 2.00000 55 -18.9187 2.00000 56 -18.9065 2.00000 57 -18.9046 2.00000 58 -18.9019 2.00000 59 -18.8849 2.00000 60 -18.8657 2.00000 61 -18.8208 2.00000 62 -18.7960 2.00000 63 -13.3933 2.00000 64 -13.3932 2.00000 65 -12.8605 2.00000 66 -12.8595 2.00000 67 -12.8011 2.00000 68 -12.8006 2.00000 69 -12.6790 2.00000 70 -12.6786 2.00000 71 -11.5747 2.00000 72 -11.5745 2.00000 73 -11.5635 2.00000 74 -11.5628 2.00000 75 -11.5297 2.00000 76 -11.5296 2.00000 77 -11.2506 2.00000 78 -11.2505 2.00000 79 -11.2323 2.00000 80 -11.2318 2.00000 81 -11.2179 2.00000 82 -11.2173 2.00000 83 -11.1737 2.00000 84 -11.1736 2.00000 85 -11.1303 2.00000 86 -11.1302 2.00000 87 -11.1010 2.00000 88 -11.1009 2.00000 89 -11.0763 2.00000 90 -11.0761 2.00000 91 -11.0710 2.00000 92 -11.0708 2.00000 93 -11.0551 2.00000 94 -11.0551 2.00000 95 -9.4630 2.00000 96 -9.3506 2.00000 97 -9.2742 2.00000 98 -9.1526 2.00000 99 -9.0547 2.00000 100 -8.9663 2.00000 101 -8.8285 2.00000 102 -8.7339 2.00000 103 -7.9870 2.00000 104 -7.8364 2.00000 105 -7.8206 2.00000 106 -7.6722 2.00000 107 -7.6694 2.00000 108 -7.6324 2.00000 109 -7.5809 2.00000 110 -7.5765 2.00000 111 -7.5005 2.00000 112 -7.4699 2.00000 113 -7.4416 2.00000 114 -7.4261 2.00000 115 -7.4094 2.00000 116 -7.4051 2.00000 117 -7.3682 2.00000 118 -7.3519 2.00000 119 -7.3199 2.00000 120 -7.3167 2.00000 121 -7.2621 2.00000 122 -7.2543 2.00000 123 -7.1914 2.00000 124 -7.1204 2.00000 125 -7.0503 2.00000 126 -7.0290 2.00000 127 -6.9933 2.00000 128 -6.9596 2.00000 129 -6.7627 2.00000 130 -6.7373 2.00000 131 -6.6991 2.00000 132 -6.6577 2.00000 133 -6.6239 2.00000 134 -6.6161 2.00000 135 -6.5562 2.00000 136 -6.4962 2.00000 137 -6.4462 2.00000 138 -6.4221 2.00000 139 -6.3438 2.00000 140 -6.2718 2.00000 141 -6.2527 2.00000 142 -6.2412 2.00000 143 -6.1001 2.00000 144 -6.0976 2.00000 145 -5.9892 2.00000 146 -5.9758 2.00000 147 -5.7691 2.00000 148 -5.7498 2.00000 149 -5.3018 2.00000 150 -5.2907 2.00000 151 -5.0824 2.00000 152 -4.9986 2.00000 153 -4.9082 2.00000 154 -4.8733 2.00000 155 -4.8444 2.00000 156 -4.8093 2.00000 157 -4.7443 2.00000 158 -4.7195 2.00000 159 -4.5384 2.00000 160 -4.5343 2.00000 161 -4.4553 2.00000 162 -4.4441 2.00000 163 -4.3923 2.00000 164 -4.3794 2.00000 165 -4.3373 2.00000 166 -4.3351 2.00000 167 -4.2033 2.00000 168 -4.1904 2.00000 169 -3.7934 2.00000 170 -3.7749 2.00000 171 -3.7066 2.00000 172 -3.6692 2.00000 173 -3.6460 2.00000 174 -3.5849 2.00000 175 -3.5789 2.00000 176 -3.5454 2.00000 177 -3.4909 2.00000 178 -3.4741 2.00000 179 -3.4082 2.00000 180 -3.4024 2.00000 181 -3.3160 2.00000 182 -3.2955 2.00000 183 -3.2795 2.00000 184 -3.2640 2.00000 185 -3.2147 2.00000 186 -3.1944 2.00000 187 -3.1936 2.00000 188 -3.1793 2.00000 189 -3.1528 2.00000 190 -3.1260 2.00000 191 -3.0697 2.00000 192 -2.9798 2.00000 193 -2.9794 2.00000 194 -2.9330 2.00000 195 -2.9244 2.00000 196 -2.9037 2.00000 197 -2.8954 2.00000 198 -2.8596 2.00000 199 -2.8153 2.00000 200 -2.7827 2.00000 201 -2.7395 2.00000 202 -2.7309 2.00000 203 -2.6348 2.00000 204 -2.6213 2.00000 205 -2.5976 2.00000 206 -2.5882 2.00000 207 -2.5497 2.00000 208 -2.5371 2.00000 209 -2.4249 2.00000 210 -2.3948 2.00000 211 -2.2795 2.00000 212 -2.2766 2.00000 213 -2.2220 2.00000 214 -2.2137 2.00000 215 -2.1922 2.00000 216 -2.1759 2.00000 217 -2.1652 2.00000 218 -2.1294 2.00000 219 -2.1001 2.00000 220 -2.0479 2.00000 221 -1.9344 2.00000 222 -1.8909 2.00000 223 -1.8816 2.00000 224 -1.8672 2.00000 225 -1.7512 2.00000 226 -1.7495 2.00000 227 -1.7079 2.00000 228 -1.6949 2.00000 229 -1.5546 2.00000 230 -1.5532 2.00000 231 -1.5141 2.00000 232 -1.5004 2.00000 233 -1.4923 2.00000 234 -1.4379 2.00000 235 -1.3717 2.00000 236 -1.3637 2.00000 237 -1.3008 2.00000 238 -1.2562 2.00000 239 -1.2124 2.00000 240 -1.2123 2.00000 241 -1.2049 2.00000 242 -1.1901 2.00000 243 -1.1627 2.00000 244 -1.1610 2.00000 245 -1.1457 2.00000 246 -1.1275 2.00000 247 -1.1077 2.00000 248 -1.1076 2.00000 249 -1.0478 2.00000 250 -1.0341 2.00000 251 -1.0198 2.00000 252 -1.0140 2.00000 253 -0.9972 2.00000 254 -0.9819 2.00000 255 -0.9576 2.00000 256 -0.9462 2.00000 257 -0.9297 2.00000 258 -0.9188 2.00000 259 -0.9065 2.00000 260 -0.8691 2.00000 261 -0.8636 2.00000 262 -0.8393 2.00000 263 -0.8172 2.00000 264 -0.8113 2.00000 265 -0.8024 2.00000 266 -0.7848 2.00000 267 -0.7771 2.00000 268 -0.7512 2.00000 269 -0.7421 2.00000 270 -0.7267 2.00000 271 -0.7001 2.00000 272 -0.6615 2.00000 273 -0.6529 2.00000 274 -0.6338 2.00000 275 -0.5953 2.00000 276 -0.5622 2.00000 277 -0.5571 2.00000 278 -0.5340 2.00000 279 -0.3320 2.00000 280 -0.3260 2.00000 281 5.0678 0.00000 282 5.1874 0.00000 283 6.1439 0.00000 284 6.2333 0.00000 285 6.5262 0.00000 286 6.6653 0.00000 287 6.6925 0.00000 288 6.7133 0.00000 289 6.9253 0.00000 290 6.9759 0.00000 291 7.1598 0.00000 292 7.1793 0.00000 293 7.2548 0.00000 294 7.2733 0.00000 295 7.3134 0.00000 296 7.3153 0.00000 297 7.3920 0.00000 298 7.5137 0.00000 299 7.5488 0.00000 300 7.5762 0.00000 301 7.6553 0.00000 302 7.6662 0.00000 303 7.7000 0.00000 304 7.7456 0.00000 305 7.7511 0.00000 306 7.8262 0.00000 307 7.8799 0.00000 308 7.8899 0.00000 309 7.8936 0.00000 310 7.9296 0.00000 311 7.9426 0.00000 312 8.0069 0.00000 313 8.0472 0.00000 314 8.0998 0.00000 315 8.1069 0.00000 316 8.1161 0.00000 317 8.1714 0.00000 318 8.1856 0.00000 319 8.2394 0.00000 320 8.2395 0.00000 321 8.3078 0.00000 322 8.3481 0.00000 323 8.3566 0.00000 324 8.4115 0.00000 325 8.4333 0.00000 326 8.4752 0.00000 327 8.4965 0.00000 328 8.4974 0.00000 329 8.5243 0.00000 330 8.5397 0.00000 331 8.5900 0.00000 332 8.6339 0.00000 333 8.6533 0.00000 334 8.6640 0.00000 335 8.7083 0.00000 336 8.7493 0.00000 337 8.7525 0.00000 338 8.8266 0.00000 339 8.8772 0.00000 340 8.8818 0.00000 341 8.9351 0.00000 342 8.9520 0.00000 343 8.9701 0.00000 344 9.0075 0.00000 345 9.0090 0.00000 346 9.0592 0.00000 347 9.0998 0.00000 348 9.1633 0.00000 349 9.1754 0.00000 350 9.2071 0.00000 351 9.2160 0.00000 352 9.2302 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0601 2.00000 2 -28.0601 2.00000 3 -27.7241 2.00000 4 -27.7241 2.00000 5 -27.5834 2.00000 6 -27.5834 2.00000 7 -27.5748 2.00000 8 -27.5747 2.00000 9 -23.4616 2.00000 10 -23.4547 2.00000 11 -23.4075 2.00000 12 -23.3999 2.00000 13 -23.1749 2.00000 14 -23.1672 2.00000 15 -23.1042 2.00000 16 -23.1020 2.00000 17 -19.9214 2.00000 18 -19.8757 2.00000 19 -19.8454 2.00000 20 -19.8010 2.00000 21 -19.7305 2.00000 22 -19.7289 2.00000 23 -19.7258 2.00000 24 -19.7123 2.00000 25 -19.6528 2.00000 26 -19.6498 2.00000 27 -19.6336 2.00000 28 -19.6184 2.00000 29 -19.6152 2.00000 30 -19.6029 2.00000 31 -19.5220 2.00000 32 -19.5146 2.00000 33 -19.5009 2.00000 34 -19.4973 2.00000 35 -19.4616 2.00000 36 -19.4603 2.00000 37 -19.2946 2.00000 38 -19.2688 2.00000 39 -19.2375 2.00000 40 -19.2274 2.00000 41 -19.2076 2.00000 42 -19.2059 2.00000 43 -19.1942 2.00000 44 -19.1809 2.00000 45 -19.1774 2.00000 46 -19.1352 2.00000 47 -19.0984 2.00000 48 -19.0810 2.00000 49 -19.0706 2.00000 50 -19.0693 2.00000 51 -19.0114 2.00000 52 -18.9764 2.00000 53 -18.9763 2.00000 54 -18.9696 2.00000 55 -18.9195 2.00000 56 -18.9053 2.00000 57 -18.9043 2.00000 58 -18.9020 2.00000 59 -18.8856 2.00000 60 -18.8653 2.00000 61 -18.8205 2.00000 62 -18.7965 2.00000 63 -13.3940 2.00000 64 -13.3925 2.00000 65 -12.8626 2.00000 66 -12.8574 2.00000 67 -12.8007 2.00000 68 -12.8007 2.00000 69 -12.6815 2.00000 70 -12.6761 2.00000 71 -11.5751 2.00000 72 -11.5742 2.00000 73 -11.5633 2.00000 74 -11.5629 2.00000 75 -11.5298 2.00000 76 -11.5295 2.00000 77 -11.2511 2.00000 78 -11.2500 2.00000 79 -11.2332 2.00000 80 -11.2297 2.00000 81 -11.2186 2.00000 82 -11.2178 2.00000 83 -11.1781 2.00000 84 -11.1691 2.00000 85 -11.1324 2.00000 86 -11.1288 2.00000 87 -11.1037 2.00000 88 -11.0985 2.00000 89 -11.0781 2.00000 90 -11.0728 2.00000 91 -11.0724 2.00000 92 -11.0707 2.00000 93 -11.0552 2.00000 94 -11.0550 2.00000 95 -9.4821 2.00000 96 -9.2963 2.00000 97 -9.2796 2.00000 98 -9.1297 2.00000 99 -9.1155 2.00000 100 -8.9357 2.00000 101 -8.9080 2.00000 102 -8.6703 2.00000 103 -7.9913 2.00000 104 -7.8432 2.00000 105 -7.7923 2.00000 106 -7.7262 2.00000 107 -7.6568 2.00000 108 -7.6303 2.00000 109 -7.6147 2.00000 110 -7.5270 2.00000 111 -7.4795 2.00000 112 -7.4754 2.00000 113 -7.4485 2.00000 114 -7.4353 2.00000 115 -7.4078 2.00000 116 -7.4034 2.00000 117 -7.3567 2.00000 118 -7.3443 2.00000 119 -7.3330 2.00000 120 -7.3027 2.00000 121 -7.2634 2.00000 122 -7.2532 2.00000 123 -7.2245 2.00000 124 -7.1294 2.00000 125 -7.0408 2.00000 126 -7.0205 2.00000 127 -6.9987 2.00000 128 -6.9098 2.00000 129 -6.8098 2.00000 130 -6.7940 2.00000 131 -6.6590 2.00000 132 -6.6504 2.00000 133 -6.6087 2.00000 134 -6.5988 2.00000 135 -6.5674 2.00000 136 -6.5053 2.00000 137 -6.4442 2.00000 138 -6.4289 2.00000 139 -6.3520 2.00000 140 -6.2675 2.00000 141 -6.2477 2.00000 142 -6.2349 2.00000 143 -6.1098 2.00000 144 -6.0912 2.00000 145 -6.0007 2.00000 146 -5.9606 2.00000 147 -5.7628 2.00000 148 -5.7580 2.00000 149 -5.3320 2.00000 150 -5.2448 2.00000 151 -5.0997 2.00000 152 -4.9943 2.00000 153 -4.9153 2.00000 154 -4.8957 2.00000 155 -4.8335 2.00000 156 -4.7883 2.00000 157 -4.7571 2.00000 158 -4.6857 2.00000 159 -4.5770 2.00000 160 -4.5282 2.00000 161 -4.4920 2.00000 162 -4.3895 2.00000 163 -4.3753 2.00000 164 -4.3704 2.00000 165 -4.3619 2.00000 166 -4.3522 2.00000 167 -4.2089 2.00000 168 -4.1881 2.00000 169 -3.8099 2.00000 170 -3.7461 2.00000 171 -3.7341 2.00000 172 -3.6772 2.00000 173 -3.6388 2.00000 174 -3.6051 2.00000 175 -3.5325 2.00000 176 -3.5240 2.00000 177 -3.5167 2.00000 178 -3.4540 2.00000 179 -3.4210 2.00000 180 -3.4083 2.00000 181 -3.3454 2.00000 182 -3.2955 2.00000 183 -3.2728 2.00000 184 -3.2583 2.00000 185 -3.2375 2.00000 186 -3.1893 2.00000 187 -3.1835 2.00000 188 -3.1744 2.00000 189 -3.1415 2.00000 190 -3.1224 2.00000 191 -3.0679 2.00000 192 -3.0021 2.00000 193 -2.9687 2.00000 194 -2.9604 2.00000 195 -2.8946 2.00000 196 -2.8914 2.00000 197 -2.8843 2.00000 198 -2.8535 2.00000 199 -2.8067 2.00000 200 -2.7830 2.00000 201 -2.7548 2.00000 202 -2.7169 2.00000 203 -2.6290 2.00000 204 -2.6071 2.00000 205 -2.5988 2.00000 206 -2.5960 2.00000 207 -2.5914 2.00000 208 -2.5203 2.00000 209 -2.4376 2.00000 210 -2.3876 2.00000 211 -2.3049 2.00000 212 -2.2524 2.00000 213 -2.2296 2.00000 214 -2.2038 2.00000 215 -2.1927 2.00000 216 -2.1783 2.00000 217 -2.1692 2.00000 218 -2.1241 2.00000 219 -2.0598 2.00000 220 -2.0159 2.00000 221 -1.9994 2.00000 222 -1.8993 2.00000 223 -1.8838 2.00000 224 -1.8542 2.00000 225 -1.7631 2.00000 226 -1.7418 2.00000 227 -1.7374 2.00000 228 -1.6831 2.00000 229 -1.5586 2.00000 230 -1.5407 2.00000 231 -1.5073 2.00000 232 -1.5018 2.00000 233 -1.4912 2.00000 234 -1.4356 2.00000 235 -1.3665 2.00000 236 -1.3656 2.00000 237 -1.3079 2.00000 238 -1.2482 2.00000 239 -1.2369 2.00000 240 -1.2291 2.00000 241 -1.2227 2.00000 242 -1.1741 2.00000 243 -1.1673 2.00000 244 -1.1537 2.00000 245 -1.1439 2.00000 246 -1.1186 2.00000 247 -1.0841 2.00000 248 -1.0755 2.00000 249 -1.0570 2.00000 250 -1.0556 2.00000 251 -1.0402 2.00000 252 -1.0164 2.00000 253 -0.9943 2.00000 254 -0.9529 2.00000 255 -0.9448 2.00000 256 -0.9427 2.00000 257 -0.9340 2.00000 258 -0.9241 2.00000 259 -0.9157 2.00000 260 -0.8913 2.00000 261 -0.8648 2.00000 262 -0.8443 2.00000 263 -0.8372 2.00000 264 -0.8180 2.00000 265 -0.8143 2.00000 266 -0.7666 2.00000 267 -0.7661 2.00000 268 -0.7453 2.00000 269 -0.7431 2.00000 270 -0.7079 2.00000 271 -0.7025 2.00000 272 -0.6620 2.00000 273 -0.6529 2.00000 274 -0.6419 2.00000 275 -0.5995 2.00000 276 -0.5703 2.00000 277 -0.5568 2.00000 278 -0.5254 2.00000 279 -0.3292 2.00000 280 -0.3233 2.00000 281 5.2718 0.00000 282 5.4240 0.00000 283 5.4488 0.00000 284 6.0141 0.00000 285 6.6311 0.00000 286 6.6566 0.00000 287 6.8486 0.00000 288 6.9567 0.00000 289 7.0216 0.00000 290 7.0749 0.00000 291 7.0771 0.00000 292 7.1774 0.00000 293 7.2967 0.00000 294 7.2982 0.00000 295 7.3681 0.00000 296 7.3789 0.00000 297 7.3831 0.00000 298 7.4476 0.00000 299 7.4557 0.00000 300 7.5526 0.00000 301 7.5746 0.00000 302 7.7359 0.00000 303 7.7693 0.00000 304 7.7965 0.00000 305 7.8000 0.00000 306 7.8289 0.00000 307 7.8539 0.00000 308 7.8675 0.00000 309 7.9199 0.00000 310 7.9713 0.00000 311 7.9791 0.00000 312 7.9878 0.00000 313 8.0481 0.00000 314 8.0548 0.00000 315 8.0812 0.00000 316 8.0824 0.00000 317 8.1369 0.00000 318 8.1381 0.00000 319 8.1557 0.00000 320 8.1825 0.00000 321 8.2506 0.00000 322 8.3212 0.00000 323 8.3884 0.00000 324 8.4066 0.00000 325 8.4465 0.00000 326 8.4771 0.00000 327 8.4869 0.00000 328 8.5068 0.00000 329 8.5183 0.00000 330 8.5547 0.00000 331 8.6441 0.00000 332 8.6482 0.00000 333 8.6727 0.00000 334 8.6985 0.00000 335 8.7227 0.00000 336 8.7654 0.00000 337 8.7660 0.00000 338 8.7932 0.00000 339 8.8425 0.00000 340 8.8732 0.00000 341 8.8823 0.00000 342 8.8936 0.00000 343 8.9224 0.00000 344 9.0079 0.00000 345 9.0212 0.00000 346 9.0424 0.00000 347 9.1074 0.00000 348 9.1517 0.00000 349 9.1522 0.00000 350 9.1564 0.00000 351 9.1849 0.00000 352 9.2209 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0601 2.00000 2 -28.0601 2.00000 3 -27.7241 2.00000 4 -27.7241 2.00000 5 -27.5834 2.00000 6 -27.5833 2.00000 7 -27.5748 2.00000 8 -27.5747 2.00000 9 -23.4629 2.00000 10 -23.4527 2.00000 11 -23.4054 2.00000 12 -23.4014 2.00000 13 -23.1741 2.00000 14 -23.1687 2.00000 15 -23.1055 2.00000 16 -23.1009 2.00000 17 -19.9288 2.00000 18 -19.8695 2.00000 19 -19.8668 2.00000 20 -19.7760 2.00000 21 -19.7386 2.00000 22 -19.7349 2.00000 23 -19.7244 2.00000 24 -19.6983 2.00000 25 -19.6522 2.00000 26 -19.6493 2.00000 27 -19.6452 2.00000 28 -19.6198 2.00000 29 -19.6068 2.00000 30 -19.5935 2.00000 31 -19.5204 2.00000 32 -19.5160 2.00000 33 -19.5008 2.00000 34 -19.4974 2.00000 35 -19.4640 2.00000 36 -19.4596 2.00000 37 -19.2964 2.00000 38 -19.2655 2.00000 39 -19.2358 2.00000 40 -19.2241 2.00000 41 -19.2046 2.00000 42 -19.1972 2.00000 43 -19.1956 2.00000 44 -19.1753 2.00000 45 -19.1743 2.00000 46 -19.1429 2.00000 47 -19.1118 2.00000 48 -19.0992 2.00000 49 -19.0641 2.00000 50 -19.0588 2.00000 51 -19.0073 2.00000 52 -18.9803 2.00000 53 -18.9764 2.00000 54 -18.9724 2.00000 55 -18.9183 2.00000 56 -18.9071 2.00000 57 -18.9060 2.00000 58 -18.9057 2.00000 59 -18.8832 2.00000 60 -18.8643 2.00000 61 -18.8216 2.00000 62 -18.7963 2.00000 63 -13.3963 2.00000 64 -13.3959 2.00000 65 -12.8595 2.00000 66 -12.8548 2.00000 67 -12.7983 2.00000 68 -12.7968 2.00000 69 -12.6820 2.00000 70 -12.6752 2.00000 71 -11.5755 2.00000 72 -11.5748 2.00000 73 -11.5645 2.00000 74 -11.5625 2.00000 75 -11.5332 2.00000 76 -11.5326 2.00000 77 -11.2514 2.00000 78 -11.2503 2.00000 79 -11.2340 2.00000 80 -11.2288 2.00000 81 -11.2183 2.00000 82 -11.2174 2.00000 83 -11.1793 2.00000 84 -11.1708 2.00000 85 -11.1329 2.00000 86 -11.1274 2.00000 87 -11.1034 2.00000 88 -11.0984 2.00000 89 -11.0767 2.00000 90 -11.0731 2.00000 91 -11.0726 2.00000 92 -11.0714 2.00000 93 -11.0552 2.00000 94 -11.0539 2.00000 95 -9.4166 2.00000 96 -9.2415 2.00000 97 -9.2236 2.00000 98 -9.1895 2.00000 99 -9.0444 2.00000 100 -8.9886 2.00000 101 -8.9562 2.00000 102 -8.8012 2.00000 103 -7.9687 2.00000 104 -7.8905 2.00000 105 -7.8812 2.00000 106 -7.7032 2.00000 107 -7.7011 2.00000 108 -7.6336 2.00000 109 -7.5607 2.00000 110 -7.5202 2.00000 111 -7.5130 2.00000 112 -7.4666 2.00000 113 -7.4514 2.00000 114 -7.4391 2.00000 115 -7.4369 2.00000 116 -7.3947 2.00000 117 -7.3643 2.00000 118 -7.3549 2.00000 119 -7.3163 2.00000 120 -7.2718 2.00000 121 -7.2424 2.00000 122 -7.2156 2.00000 123 -7.1948 2.00000 124 -7.1316 2.00000 125 -7.0995 2.00000 126 -6.9899 2.00000 127 -6.9174 2.00000 128 -6.9157 2.00000 129 -6.7862 2.00000 130 -6.7355 2.00000 131 -6.7006 2.00000 132 -6.6658 2.00000 133 -6.6073 2.00000 134 -6.5886 2.00000 135 -6.5713 2.00000 136 -6.4982 2.00000 137 -6.3935 2.00000 138 -6.3645 2.00000 139 -6.3556 2.00000 140 -6.3103 2.00000 141 -6.2988 2.00000 142 -6.1862 2.00000 143 -6.1630 2.00000 144 -6.1359 2.00000 145 -5.9892 2.00000 146 -5.9690 2.00000 147 -5.7716 2.00000 148 -5.7330 2.00000 149 -5.3174 2.00000 150 -5.2534 2.00000 151 -5.0280 2.00000 152 -5.0106 2.00000 153 -4.9379 2.00000 154 -4.8893 2.00000 155 -4.8202 2.00000 156 -4.8118 2.00000 157 -4.7828 2.00000 158 -4.6642 2.00000 159 -4.5336 2.00000 160 -4.4994 2.00000 161 -4.4960 2.00000 162 -4.4437 2.00000 163 -4.4408 2.00000 164 -4.3988 2.00000 165 -4.3531 2.00000 166 -4.3376 2.00000 167 -4.2632 2.00000 168 -4.2403 2.00000 169 -3.7935 2.00000 170 -3.7670 2.00000 171 -3.7456 2.00000 172 -3.6385 2.00000 173 -3.6287 2.00000 174 -3.5676 2.00000 175 -3.4903 2.00000 176 -3.4419 2.00000 177 -3.4215 2.00000 178 -3.3873 2.00000 179 -3.3716 2.00000 180 -3.3534 2.00000 181 -3.3445 2.00000 182 -3.2652 2.00000 183 -3.2580 2.00000 184 -3.2386 2.00000 185 -3.2009 2.00000 186 -3.1866 2.00000 187 -3.1838 2.00000 188 -3.1570 2.00000 189 -3.1551 2.00000 190 -3.1128 2.00000 191 -3.1069 2.00000 192 -3.0915 2.00000 193 -3.0109 2.00000 194 -2.9844 2.00000 195 -2.9836 2.00000 196 -2.9084 2.00000 197 -2.8967 2.00000 198 -2.8833 2.00000 199 -2.8703 2.00000 200 -2.8042 2.00000 201 -2.7668 2.00000 202 -2.6886 2.00000 203 -2.6587 2.00000 204 -2.6532 2.00000 205 -2.6496 2.00000 206 -2.6372 2.00000 207 -2.5875 2.00000 208 -2.5696 2.00000 209 -2.4098 2.00000 210 -2.3921 2.00000 211 -2.3023 2.00000 212 -2.2384 2.00000 213 -2.2325 2.00000 214 -2.2134 2.00000 215 -2.1970 2.00000 216 -2.1815 2.00000 217 -2.1419 2.00000 218 -2.0629 2.00000 219 -1.9994 2.00000 220 -1.9824 2.00000 221 -1.9425 2.00000 222 -1.8883 2.00000 223 -1.8803 2.00000 224 -1.8770 2.00000 225 -1.7368 2.00000 226 -1.7263 2.00000 227 -1.7230 2.00000 228 -1.7176 2.00000 229 -1.5361 2.00000 230 -1.5266 2.00000 231 -1.5098 2.00000 232 -1.5036 2.00000 233 -1.5019 2.00000 234 -1.4526 2.00000 235 -1.3985 2.00000 236 -1.3857 2.00000 237 -1.3010 2.00000 238 -1.2740 2.00000 239 -1.2317 2.00000 240 -1.2023 2.00000 241 -1.1974 2.00000 242 -1.1655 2.00000 243 -1.1559 2.00000 244 -1.1550 2.00000 245 -1.1468 2.00000 246 -1.1284 2.00000 247 -1.0999 2.00000 248 -1.0674 2.00000 249 -1.0658 2.00000 250 -1.0285 2.00000 251 -1.0076 2.00000 252 -0.9924 2.00000 253 -0.9871 2.00000 254 -0.9674 2.00000 255 -0.9613 2.00000 256 -0.9448 2.00000 257 -0.9391 2.00000 258 -0.9338 2.00000 259 -0.9207 2.00000 260 -0.8965 2.00000 261 -0.8923 2.00000 262 -0.8687 2.00000 263 -0.8419 2.00000 264 -0.8398 2.00000 265 -0.8347 2.00000 266 -0.7857 2.00000 267 -0.7509 2.00000 268 -0.7406 2.00000 269 -0.7346 2.00000 270 -0.7331 2.00000 271 -0.7210 2.00000 272 -0.6805 2.00000 273 -0.6526 2.00000 274 -0.6366 2.00000 275 -0.6226 2.00000 276 -0.5830 2.00000 277 -0.5696 2.00000 278 -0.5308 2.00000 279 -0.3301 2.00000 280 -0.3070 2.00000 281 5.2962 0.00000 282 5.4646 0.00000 283 6.2464 0.00000 284 6.2691 0.00000 285 6.3884 0.00000 286 6.5162 0.00000 287 6.6916 0.00000 288 6.8009 0.00000 289 6.8200 0.00000 290 6.8685 0.00000 291 7.0069 0.00000 292 7.0488 0.00000 293 7.0747 0.00000 294 7.1742 0.00000 295 7.2609 0.00000 296 7.2904 0.00000 297 7.3065 0.00000 298 7.3656 0.00000 299 7.3924 0.00000 300 7.5372 0.00000 301 7.6264 0.00000 302 7.6345 0.00000 303 7.7034 0.00000 304 7.7776 0.00000 305 7.7890 0.00000 306 7.8006 0.00000 307 7.8594 0.00000 308 7.9203 0.00000 309 7.9852 0.00000 310 7.9949 0.00000 311 8.0306 0.00000 312 8.0487 0.00000 313 8.0794 0.00000 314 8.0891 0.00000 315 8.1104 0.00000 316 8.1988 0.00000 317 8.2051 0.00000 318 8.2514 0.00000 319 8.2649 0.00000 320 8.2914 0.00000 321 8.3164 0.00000 322 8.3244 0.00000 323 8.4327 0.00000 324 8.4345 0.00000 325 8.4658 0.00000 326 8.4670 0.00000 327 8.4832 0.00000 328 8.5844 0.00000 329 8.5982 0.00000 330 8.6203 0.00000 331 8.6562 0.00000 332 8.6831 0.00000 333 8.7513 0.00000 334 8.7593 0.00000 335 8.7999 0.00000 336 8.8062 0.00000 337 8.8197 0.00000 338 8.8409 0.00000 339 8.8498 0.00000 340 8.8935 0.00000 341 8.9214 0.00000 342 8.9330 0.00000 343 8.9351 0.00000 344 8.9434 0.00000 345 9.0118 0.00000 346 9.0563 0.00000 347 9.0657 0.00000 348 9.0719 0.00000 349 9.1080 0.00000 350 9.1345 0.00000 351 9.1820 0.00000 352 9.2182 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0601 2.00000 2 -28.0601 2.00000 3 -27.7241 2.00000 4 -27.7241 2.00000 5 -27.5834 2.00000 6 -27.5834 2.00000 7 -27.5748 2.00000 8 -27.5748 2.00000 9 -23.4621 2.00000 10 -23.4536 2.00000 11 -23.4064 2.00000 12 -23.4005 2.00000 13 -23.1748 2.00000 14 -23.1682 2.00000 15 -23.1050 2.00000 16 -23.1015 2.00000 17 -19.9289 2.00000 18 -19.8696 2.00000 19 -19.8668 2.00000 20 -19.7778 2.00000 21 -19.7344 2.00000 22 -19.7306 2.00000 23 -19.7250 2.00000 24 -19.7029 2.00000 25 -19.6610 2.00000 26 -19.6470 2.00000 27 -19.6448 2.00000 28 -19.6195 2.00000 29 -19.6021 2.00000 30 -19.5956 2.00000 31 -19.5215 2.00000 32 -19.5156 2.00000 33 -19.4993 2.00000 34 -19.4987 2.00000 35 -19.4619 2.00000 36 -19.4611 2.00000 37 -19.2935 2.00000 38 -19.2673 2.00000 39 -19.2370 2.00000 40 -19.2253 2.00000 41 -19.2017 2.00000 42 -19.2007 2.00000 43 -19.1991 2.00000 44 -19.1767 2.00000 45 -19.1755 2.00000 46 -19.1400 2.00000 47 -19.1057 2.00000 48 -19.0905 2.00000 49 -19.0705 2.00000 50 -19.0627 2.00000 51 -19.0090 2.00000 52 -18.9808 2.00000 53 -18.9748 2.00000 54 -18.9726 2.00000 55 -18.9191 2.00000 56 -18.9070 2.00000 57 -18.9068 2.00000 58 -18.9039 2.00000 59 -18.8839 2.00000 60 -18.8640 2.00000 61 -18.8212 2.00000 62 -18.7969 2.00000 63 -13.3962 2.00000 64 -13.3960 2.00000 65 -12.8575 2.00000 66 -12.8569 2.00000 67 -12.7976 2.00000 68 -12.7975 2.00000 69 -12.6785 2.00000 70 -12.6784 2.00000 71 -11.5753 2.00000 72 -11.5751 2.00000 73 -11.5638 2.00000 74 -11.5632 2.00000 75 -11.5330 2.00000 76 -11.5328 2.00000 77 -11.2509 2.00000 78 -11.2508 2.00000 79 -11.2324 2.00000 80 -11.2318 2.00000 81 -11.2178 2.00000 82 -11.2172 2.00000 83 -11.1751 2.00000 84 -11.1750 2.00000 85 -11.1302 2.00000 86 -11.1301 2.00000 87 -11.1008 2.00000 88 -11.1007 2.00000 89 -11.0754 2.00000 90 -11.0753 2.00000 91 -11.0716 2.00000 92 -11.0716 2.00000 93 -11.0546 2.00000 94 -11.0545 2.00000 95 -9.4197 2.00000 96 -9.2378 2.00000 97 -9.2183 2.00000 98 -9.1826 2.00000 99 -9.0455 2.00000 100 -9.0023 2.00000 101 -8.9600 2.00000 102 -8.7951 2.00000 103 -7.9692 2.00000 104 -7.8877 2.00000 105 -7.8825 2.00000 106 -7.7117 2.00000 107 -7.7015 2.00000 108 -7.6024 2.00000 109 -7.5716 2.00000 110 -7.5642 2.00000 111 -7.5150 2.00000 112 -7.4688 2.00000 113 -7.4452 2.00000 114 -7.4273 2.00000 115 -7.4057 2.00000 116 -7.3947 2.00000 117 -7.3776 2.00000 118 -7.3458 2.00000 119 -7.3121 2.00000 120 -7.2665 2.00000 121 -7.2441 2.00000 122 -7.2126 2.00000 123 -7.1982 2.00000 124 -7.1322 2.00000 125 -7.1214 2.00000 126 -6.9826 2.00000 127 -6.9183 2.00000 128 -6.9003 2.00000 129 -6.7802 2.00000 130 -6.7560 2.00000 131 -6.7192 2.00000 132 -6.6783 2.00000 133 -6.5996 2.00000 134 -6.5780 2.00000 135 -6.5720 2.00000 136 -6.5117 2.00000 137 -6.3750 2.00000 138 -6.3694 2.00000 139 -6.3225 2.00000 140 -6.3206 2.00000 141 -6.3046 2.00000 142 -6.1873 2.00000 143 -6.1571 2.00000 144 -6.1497 2.00000 145 -5.9827 2.00000 146 -5.9745 2.00000 147 -5.7585 2.00000 148 -5.7457 2.00000 149 -5.2937 2.00000 150 -5.2681 2.00000 151 -5.0494 2.00000 152 -5.0039 2.00000 153 -4.9131 2.00000 154 -4.8864 2.00000 155 -4.8516 2.00000 156 -4.8190 2.00000 157 -4.7290 2.00000 158 -4.7171 2.00000 159 -4.5093 2.00000 160 -4.5055 2.00000 161 -4.4835 2.00000 162 -4.4573 2.00000 163 -4.4151 2.00000 164 -4.4068 2.00000 165 -4.3702 2.00000 166 -4.3554 2.00000 167 -4.2613 2.00000 168 -4.2407 2.00000 169 -3.8044 2.00000 170 -3.7677 2.00000 171 -3.7278 2.00000 172 -3.6417 2.00000 173 -3.6175 2.00000 174 -3.5746 2.00000 175 -3.4970 2.00000 176 -3.4364 2.00000 177 -3.4069 2.00000 178 -3.3910 2.00000 179 -3.3664 2.00000 180 -3.3633 2.00000 181 -3.3520 2.00000 182 -3.2718 2.00000 183 -3.2600 2.00000 184 -3.2385 2.00000 185 -3.2051 2.00000 186 -3.1904 2.00000 187 -3.1831 2.00000 188 -3.1567 2.00000 189 -3.1331 2.00000 190 -3.1154 2.00000 191 -3.1086 2.00000 192 -3.0759 2.00000 193 -3.0265 2.00000 194 -2.9705 2.00000 195 -2.9504 2.00000 196 -2.9401 2.00000 197 -2.8817 2.00000 198 -2.8615 2.00000 199 -2.8351 2.00000 200 -2.8083 2.00000 201 -2.7740 2.00000 202 -2.7661 2.00000 203 -2.6716 2.00000 204 -2.6597 2.00000 205 -2.6296 2.00000 206 -2.6094 2.00000 207 -2.5936 2.00000 208 -2.5898 2.00000 209 -2.4048 2.00000 210 -2.3786 2.00000 211 -2.2904 2.00000 212 -2.2523 2.00000 213 -2.2267 2.00000 214 -2.2161 2.00000 215 -2.1903 2.00000 216 -2.1630 2.00000 217 -2.1625 2.00000 218 -2.0713 2.00000 219 -2.0011 2.00000 220 -1.9858 2.00000 221 -1.9379 2.00000 222 -1.9083 2.00000 223 -1.8821 2.00000 224 -1.8644 2.00000 225 -1.7423 2.00000 226 -1.7336 2.00000 227 -1.7284 2.00000 228 -1.7226 2.00000 229 -1.5277 2.00000 230 -1.5237 2.00000 231 -1.5222 2.00000 232 -1.4984 2.00000 233 -1.4742 2.00000 234 -1.4577 2.00000 235 -1.4060 2.00000 236 -1.3664 2.00000 237 -1.2982 2.00000 238 -1.2933 2.00000 239 -1.2234 2.00000 240 -1.2035 2.00000 241 -1.1837 2.00000 242 -1.1813 2.00000 243 -1.1705 2.00000 244 -1.1523 2.00000 245 -1.1460 2.00000 246 -1.1371 2.00000 247 -1.1033 2.00000 248 -1.0600 2.00000 249 -1.0420 2.00000 250 -1.0347 2.00000 251 -1.0242 2.00000 252 -1.0050 2.00000 253 -0.9958 2.00000 254 -0.9775 2.00000 255 -0.9618 2.00000 256 -0.9606 2.00000 257 -0.9585 2.00000 258 -0.8964 2.00000 259 -0.8956 2.00000 260 -0.8889 2.00000 261 -0.8694 2.00000 262 -0.8690 2.00000 263 -0.8285 2.00000 264 -0.8274 2.00000 265 -0.8083 2.00000 266 -0.7992 2.00000 267 -0.7811 2.00000 268 -0.7596 2.00000 269 -0.7314 2.00000 270 -0.7296 2.00000 271 -0.7175 2.00000 272 -0.6908 2.00000 273 -0.6714 2.00000 274 -0.6385 2.00000 275 -0.6300 2.00000 276 -0.5662 2.00000 277 -0.5606 2.00000 278 -0.5266 2.00000 279 -0.3277 2.00000 280 -0.3229 2.00000 281 5.4721 0.00000 282 5.7163 0.00000 283 5.8251 0.00000 284 5.9031 0.00000 285 6.4434 0.00000 286 6.4703 0.00000 287 6.6575 0.00000 288 6.8164 0.00000 289 6.8319 0.00000 290 6.9444 0.00000 291 7.0459 0.00000 292 7.0754 0.00000 293 7.2072 0.00000 294 7.2599 0.00000 295 7.2708 0.00000 296 7.3211 0.00000 297 7.3687 0.00000 298 7.4580 0.00000 299 7.4996 0.00000 300 7.5661 0.00000 301 7.5966 0.00000 302 7.6204 0.00000 303 7.6354 0.00000 304 7.7714 0.00000 305 7.8166 0.00000 306 7.8542 0.00000 307 7.8680 0.00000 308 7.8987 0.00000 309 7.9366 0.00000 310 7.9665 0.00000 311 8.0152 0.00000 312 8.0470 0.00000 313 8.0701 0.00000 314 8.0766 0.00000 315 8.1412 0.00000 316 8.1710 0.00000 317 8.1833 0.00000 318 8.1960 0.00000 319 8.2131 0.00000 320 8.2484 0.00000 321 8.3612 0.00000 322 8.3861 0.00000 323 8.4129 0.00000 324 8.4174 0.00000 325 8.4252 0.00000 326 8.4680 0.00000 327 8.5136 0.00000 328 8.5319 0.00000 329 8.5381 0.00000 330 8.5441 0.00000 331 8.6315 0.00000 332 8.6658 0.00000 333 8.6852 0.00000 334 8.7248 0.00000 335 8.7487 0.00000 336 8.7846 0.00000 337 8.7984 0.00000 338 8.8149 0.00000 339 8.8442 0.00000 340 8.8963 0.00000 341 8.9165 0.00000 342 8.9762 0.00000 343 9.0233 0.00000 344 9.0348 0.00000 345 9.0459 0.00000 346 9.0932 0.00000 347 9.1182 0.00000 348 9.1319 0.00000 349 9.1481 0.00000 350 9.2116 0.00000 351 9.2219 0.00000 352 9.2382 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0601 2.00000 2 -28.0601 2.00000 3 -27.7241 2.00000 4 -27.7241 2.00000 5 -27.5834 2.00000 6 -27.5834 2.00000 7 -27.5748 2.00000 8 -27.5747 2.00000 9 -23.4612 2.00000 10 -23.4544 2.00000 11 -23.4073 2.00000 12 -23.3997 2.00000 13 -23.1754 2.00000 14 -23.1676 2.00000 15 -23.1044 2.00000 16 -23.1021 2.00000 17 -19.9294 2.00000 18 -19.8698 2.00000 19 -19.8662 2.00000 20 -19.7745 2.00000 21 -19.7339 2.00000 22 -19.7315 2.00000 23 -19.7248 2.00000 24 -19.7096 2.00000 25 -19.6628 2.00000 26 -19.6475 2.00000 27 -19.6324 2.00000 28 -19.6191 2.00000 29 -19.6085 2.00000 30 -19.5979 2.00000 31 -19.5219 2.00000 32 -19.5153 2.00000 33 -19.4995 2.00000 34 -19.4975 2.00000 35 -19.4622 2.00000 36 -19.4602 2.00000 37 -19.2903 2.00000 38 -19.2682 2.00000 39 -19.2386 2.00000 40 -19.2267 2.00000 41 -19.2055 2.00000 42 -19.2051 2.00000 43 -19.1947 2.00000 44 -19.1786 2.00000 45 -19.1763 2.00000 46 -19.1359 2.00000 47 -19.0955 2.00000 48 -19.0893 2.00000 49 -19.0728 2.00000 50 -19.0681 2.00000 51 -19.0088 2.00000 52 -18.9809 2.00000 53 -18.9755 2.00000 54 -18.9734 2.00000 55 -18.9200 2.00000 56 -18.9083 2.00000 57 -18.9053 2.00000 58 -18.9028 2.00000 59 -18.8844 2.00000 60 -18.8638 2.00000 61 -18.8209 2.00000 62 -18.7974 2.00000 63 -13.3966 2.00000 64 -13.3956 2.00000 65 -12.8588 2.00000 66 -12.8556 2.00000 67 -12.7975 2.00000 68 -12.7973 2.00000 69 -12.6819 2.00000 70 -12.6750 2.00000 71 -11.5753 2.00000 72 -11.5752 2.00000 73 -11.5651 2.00000 74 -11.5619 2.00000 75 -11.5330 2.00000 76 -11.5328 2.00000 77 -11.2515 2.00000 78 -11.2503 2.00000 79 -11.2335 2.00000 80 -11.2297 2.00000 81 -11.2183 2.00000 82 -11.2178 2.00000 83 -11.1800 2.00000 84 -11.1699 2.00000 85 -11.1323 2.00000 86 -11.1287 2.00000 87 -11.1037 2.00000 88 -11.0980 2.00000 89 -11.0768 2.00000 90 -11.0729 2.00000 91 -11.0724 2.00000 92 -11.0718 2.00000 93 -11.0551 2.00000 94 -11.0539 2.00000 95 -9.4223 2.00000 96 -9.2354 2.00000 97 -9.2151 2.00000 98 -9.1693 2.00000 99 -9.0534 2.00000 100 -9.0089 2.00000 101 -8.9670 2.00000 102 -8.7895 2.00000 103 -7.9705 2.00000 104 -7.8858 2.00000 105 -7.8835 2.00000 106 -7.7222 2.00000 107 -7.6906 2.00000 108 -7.6029 2.00000 109 -7.5840 2.00000 110 -7.5607 2.00000 111 -7.5217 2.00000 112 -7.4347 2.00000 113 -7.4327 2.00000 114 -7.4236 2.00000 115 -7.4230 2.00000 116 -7.4180 2.00000 117 -7.3565 2.00000 118 -7.3271 2.00000 119 -7.3173 2.00000 120 -7.2963 2.00000 121 -7.2356 2.00000 122 -7.2232 2.00000 123 -7.1912 2.00000 124 -7.1568 2.00000 125 -7.1039 2.00000 126 -6.9769 2.00000 127 -6.9040 2.00000 128 -6.8773 2.00000 129 -6.7995 2.00000 130 -6.7840 2.00000 131 -6.7146 2.00000 132 -6.6636 2.00000 133 -6.6336 2.00000 134 -6.6167 2.00000 135 -6.5404 2.00000 136 -6.4945 2.00000 137 -6.3677 2.00000 138 -6.3486 2.00000 139 -6.3294 2.00000 140 -6.3250 2.00000 141 -6.3042 2.00000 142 -6.1854 2.00000 143 -6.1783 2.00000 144 -6.1347 2.00000 145 -5.9976 2.00000 146 -5.9559 2.00000 147 -5.7598 2.00000 148 -5.7494 2.00000 149 -5.3173 2.00000 150 -5.2165 2.00000 151 -5.0736 2.00000 152 -4.9971 2.00000 153 -4.9091 2.00000 154 -4.8905 2.00000 155 -4.8793 2.00000 156 -4.8045 2.00000 157 -4.7749 2.00000 158 -4.6639 2.00000 159 -4.5014 2.00000 160 -4.5007 2.00000 161 -4.4856 2.00000 162 -4.4626 2.00000 163 -4.4366 2.00000 164 -4.3940 2.00000 165 -4.3756 2.00000 166 -4.3642 2.00000 167 -4.2527 2.00000 168 -4.2495 2.00000 169 -3.7991 2.00000 170 -3.7674 2.00000 171 -3.7460 2.00000 172 -3.6605 2.00000 173 -3.5833 2.00000 174 -3.5683 2.00000 175 -3.4823 2.00000 176 -3.4134 2.00000 177 -3.4012 2.00000 178 -3.3993 2.00000 179 -3.3889 2.00000 180 -3.3619 2.00000 181 -3.3398 2.00000 182 -3.2959 2.00000 183 -3.2725 2.00000 184 -3.2251 2.00000 185 -3.1921 2.00000 186 -3.1847 2.00000 187 -3.1720 2.00000 188 -3.1626 2.00000 189 -3.1258 2.00000 190 -3.1179 2.00000 191 -3.1106 2.00000 192 -3.0786 2.00000 193 -3.0122 2.00000 194 -2.9882 2.00000 195 -2.9820 2.00000 196 -2.9353 2.00000 197 -2.8893 2.00000 198 -2.8486 2.00000 199 -2.8370 2.00000 200 -2.7957 2.00000 201 -2.7738 2.00000 202 -2.7642 2.00000 203 -2.6707 2.00000 204 -2.6607 2.00000 205 -2.6327 2.00000 206 -2.5994 2.00000 207 -2.5935 2.00000 208 -2.5814 2.00000 209 -2.4376 2.00000 210 -2.3574 2.00000 211 -2.2763 2.00000 212 -2.2685 2.00000 213 -2.2281 2.00000 214 -2.2014 2.00000 215 -2.1947 2.00000 216 -2.1750 2.00000 217 -2.1605 2.00000 218 -2.0595 2.00000 219 -2.0026 2.00000 220 -1.9851 2.00000 221 -1.9333 2.00000 222 -1.9264 2.00000 223 -1.8813 2.00000 224 -1.8754 2.00000 225 -1.7605 2.00000 226 -1.7378 2.00000 227 -1.7246 2.00000 228 -1.7181 2.00000 229 -1.5291 2.00000 230 -1.5253 2.00000 231 -1.5144 2.00000 232 -1.4986 2.00000 233 -1.4587 2.00000 234 -1.4578 2.00000 235 -1.3955 2.00000 236 -1.3585 2.00000 237 -1.3015 2.00000 238 -1.2804 2.00000 239 -1.2462 2.00000 240 -1.2233 2.00000 241 -1.2037 2.00000 242 -1.1962 2.00000 243 -1.1757 2.00000 244 -1.1565 2.00000 245 -1.1471 2.00000 246 -1.1410 2.00000 247 -1.0774 2.00000 248 -1.0734 2.00000 249 -1.0568 2.00000 250 -1.0333 2.00000 251 -1.0225 2.00000 252 -0.9904 2.00000 253 -0.9878 2.00000 254 -0.9637 2.00000 255 -0.9396 2.00000 256 -0.9306 2.00000 257 -0.9298 2.00000 258 -0.9196 2.00000 259 -0.9015 2.00000 260 -0.8956 2.00000 261 -0.8679 2.00000 262 -0.8660 2.00000 263 -0.8604 2.00000 264 -0.8215 2.00000 265 -0.8057 2.00000 266 -0.8056 2.00000 267 -0.7633 2.00000 268 -0.7584 2.00000 269 -0.7428 2.00000 270 -0.7281 2.00000 271 -0.7197 2.00000 272 -0.6849 2.00000 273 -0.6660 2.00000 274 -0.6559 2.00000 275 -0.6361 2.00000 276 -0.5820 2.00000 277 -0.5512 2.00000 278 -0.5200 2.00000 279 -0.3302 2.00000 280 -0.3157 2.00000 281 5.5741 0.00000 282 5.7106 0.00000 283 6.0080 0.00000 284 6.0436 0.00000 285 6.0976 0.00000 286 6.1809 0.00000 287 6.4625 0.00000 288 6.6531 0.00000 289 7.0079 0.00000 290 7.0177 0.00000 291 7.1181 0.00000 292 7.1601 0.00000 293 7.1938 0.00000 294 7.3529 0.00000 295 7.3967 0.00000 296 7.4158 0.00000 297 7.4221 0.00000 298 7.4329 0.00000 299 7.4848 0.00000 300 7.5592 0.00000 301 7.5814 0.00000 302 7.7109 0.00000 303 7.7395 0.00000 304 7.7744 0.00000 305 7.8051 0.00000 306 7.8116 0.00000 307 7.8496 0.00000 308 7.8666 0.00000 309 7.9726 0.00000 310 8.0015 0.00000 311 8.0042 0.00000 312 8.0416 0.00000 313 8.0606 0.00000 314 8.0767 0.00000 315 8.0974 0.00000 316 8.1201 0.00000 317 8.2080 0.00000 318 8.2084 0.00000 319 8.2251 0.00000 320 8.2566 0.00000 321 8.3018 0.00000 322 8.3218 0.00000 323 8.3811 0.00000 324 8.3947 0.00000 325 8.4644 0.00000 326 8.4665 0.00000 327 8.4886 0.00000 328 8.5121 0.00000 329 8.5238 0.00000 330 8.5659 0.00000 331 8.5686 0.00000 332 8.6186 0.00000 333 8.6509 0.00000 334 8.7499 0.00000 335 8.7572 0.00000 336 8.7900 0.00000 337 8.8198 0.00000 338 8.8352 0.00000 339 8.8724 0.00000 340 8.8878 0.00000 341 8.9039 0.00000 342 8.9187 0.00000 343 8.9403 0.00000 344 9.0456 0.00000 345 9.0532 0.00000 346 9.1126 0.00000 347 9.1356 0.00000 348 9.1471 0.00000 349 9.2018 0.00000 350 9.2172 0.00000 351 9.2413 0.00000 352 9.2899 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.135 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.135 -2.150 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.745 0.000 0.000 -16.498 0.000 0.000 -0.000 -0.001 0.000 -16.748 0.002 0.000 -16.501 0.002 -0.002 -0.002 0.000 0.002 -16.747 0.000 0.002 -16.501 0.000 0.000 -16.498 0.000 0.000 -16.248 0.000 0.000 -0.000 -0.001 0.000 -16.501 0.002 0.000 -16.251 0.001 -0.002 -0.002 0.000 0.002 -16.501 0.000 0.001 -16.251 0.000 0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.008 -0.031 0.000 0.008 0.032 0.000 0.000 0.001 -0.001 0.001 -0.006 0.217 0.000 0.052 0.018 0.000 -0.047 -0.002 0.000 0.000 -0.001 -0.000 -0.001 0.000 0.000 3.411 0.000 0.000 -1.377 0.000 0.000 0.035 0.001 0.000 0.000 0.000 -0.008 0.052 0.000 3.163 0.025 0.000 -1.171 -0.012 0.000 0.000 0.026 -0.012 -0.002 -0.031 0.018 0.000 0.025 3.272 0.000 -0.012 -1.265 0.000 0.000 -0.018 -0.009 -0.009 0.000 0.000 -1.377 0.000 0.000 1.355 0.000 0.000 -0.027 -0.001 0.000 0.000 0.000 0.008 -0.047 0.000 -1.171 -0.012 0.000 1.188 -0.001 0.000 0.000 -0.022 0.013 0.002 0.032 -0.002 0.000 -0.012 -1.265 0.000 -0.001 1.268 0.000 0.000 0.014 0.008 0.010 0.000 0.000 0.035 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.026 -0.018 0.000 -0.022 0.014 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.012 -0.009 0.000 0.013 0.008 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.002 -0.009 0.000 0.002 0.010 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2995779 Edisp (eV): -12.72545 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.36350 1160.36350 1160.36350 Ewald -5484.79352 -8416.83483 -7168.93521 -0.00000 0.00000 431.15668 Hartree 5779.44653 3853.36520 4376.19974 -0.00006 -0.00001 294.26996 E(xc) -2509.87891 -2514.66706 -2510.55442 0.00015 0.00003 1.29432 Local -8588.10214 -3948.19269 -5485.23913 0.00192 0.00002 -703.88204 n-local -688.55168 -697.41752 -687.15287 -0.01438 0.00012 -1.61592 augment 157.52646 171.12989 155.25075 -0.00228 -0.00006 -0.37332 Kinetic 10187.58540 10406.42866 10174.94845 0.06039 0.00252 -20.37760 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.72648 -15.14451 -13.73491 -0.00000 0.00000 0.39221 ------------------------------------------------------------------------------------- Total -0.13084 -0.96937 1.14591 0.00000 0.00000 0.86427 in kB -0.14088 -1.04368 1.23376 0.00000 0.00000 0.93053 external pressure = 0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.10 direct lattice vectors reciprocal lattice vectors 19.795326669 0.000000000 -0.221956035 0.050572192 -0.062819023 0.004924659 9.897663334 7.959372461 -0.110978017 0.000000000 0.125638046 0.000000000 -0.920721872 0.000000000 9.455054495 0.001187175 0.000000000 0.105879142 length of vectors 19.796570976 12.701482810 9.499778117 0.080796216 0.125638046 0.105885797 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.117E+03 -.387E-05 0.485E+02 0.117E+03 -.142E-10 -.487E+02 0.711E+00 -.136E-19 0.237E+00 0.468E-02 -.284E-06 0.425E-03 0.117E+03 0.387E-05 -.485E+02 -.117E+03 0.146E-10 0.487E+02 -.711E+00 0.136E-19 -.237E+00 -.468E-02 0.284E-06 -.425E-03 -.141E+03 -.104E-04 0.711E+02 0.140E+03 0.302E-10 -.709E+02 0.392E+00 0.000E+00 -.249E+00 0.556E-02 0.399E-06 0.236E-02 0.141E+03 0.104E-04 -.711E+02 -.140E+03 -.228E-10 0.709E+02 -.392E+00 0.000E+00 0.249E+00 -.556E-02 -.399E-06 -.236E-02 -.280E+02 -.744E+02 -.621E+02 0.275E+02 0.739E+02 0.626E+02 0.394E+00 0.439E+00 -.397E+00 0.472E-02 0.663E-03 0.291E-02 0.280E+02 -.744E+02 0.621E+02 -.275E+02 0.739E+02 -.626E+02 -.394E+00 0.439E+00 0.397E+00 -.472E-02 0.663E-03 -.291E-02 0.280E+02 0.744E+02 0.621E+02 -.275E+02 -.739E+02 -.626E+02 -.394E+00 -.439E+00 0.397E+00 -.472E-02 -.663E-03 -.291E-02 -.280E+02 0.744E+02 -.621E+02 0.275E+02 -.739E+02 0.626E+02 0.394E+00 -.439E+00 -.397E+00 0.472E-02 -.663E-03 0.291E-02 -.815E-12 0.551E-13 -.226E-11 0.255E-11 -.136E-11 0.474E-11 -.379E-27 0.000E+00 0.000E+00 -.200E-12 0.135E-13 -.349E-12 0.802E-13 0.240E-13 -.206E-13 0.167E-12 0.100E-11 0.129E-12 0.000E+00 0.000E+00 0.808E-27 -.215E-12 0.288E-12 0.851E-12 -.181E-13 -.372E-13 -.365E-13 0.114E-11 0.333E-11 -.110E-11 0.404E-27 0.000E+00 0.000E+00 -.439E-14 -.725E-13 -.752E-12 -.411E-12 -.482E-12 0.178E-11 0.532E-12 -.369E-11 0.439E-12 0.131E-26 0.000E+00 -.808E-27 0.652E-13 0.273E-12 -.201E-12 0.511E+00 -.261E+01 0.187E+00 -.566E+00 0.272E+01 -.457E+00 0.810E-01 -.124E+00 0.257E+00 0.375E-03 -.435E-03 -.538E-03 -.511E+00 -.261E+01 -.187E+00 0.566E+00 0.272E+01 0.457E+00 -.810E-01 -.124E+00 -.257E+00 -.375E-03 -.435E-03 0.538E-03 -.511E+00 0.261E+01 -.187E+00 0.566E+00 -.272E+01 0.457E+00 -.810E-01 0.124E+00 -.257E+00 -.375E-03 0.435E-03 0.538E-03 0.511E+00 0.261E+01 0.187E+00 -.566E+00 -.272E+01 -.457E+00 0.810E-01 0.124E+00 0.257E+00 0.375E-03 0.435E-03 -.538E-03 -.463E+02 -.366E+01 -.792E+01 0.452E+02 0.175E+01 0.826E+01 0.113E+01 0.188E+01 -.396E+00 0.388E-02 -.429E-02 0.969E-03 0.463E+02 -.366E+01 0.792E+01 -.452E+02 0.175E+01 -.826E+01 -.113E+01 0.188E+01 0.396E+00 -.388E-02 -.429E-02 -.969E-03 0.463E+02 0.366E+01 0.792E+01 -.452E+02 -.175E+01 -.826E+01 -.113E+01 -.188E+01 0.396E+00 -.388E-02 0.429E-02 -.969E-03 -.463E+02 0.366E+01 -.792E+01 0.452E+02 -.175E+01 0.826E+01 0.113E+01 -.188E+01 -.396E+00 0.388E-02 0.429E-02 0.969E-03 0.559E+02 -.646E+01 0.732E+01 -.585E+02 0.804E+01 -.755E+01 0.262E+01 -.154E+01 0.234E+00 -.402E-02 -.222E-02 -.288E-02 -.559E+02 -.646E+01 -.732E+01 0.585E+02 0.804E+01 0.755E+01 -.262E+01 -.154E+01 -.234E+00 0.402E-02 -.222E-02 0.288E-02 -.559E+02 0.646E+01 -.732E+01 0.585E+02 -.804E+01 0.755E+01 -.262E+01 0.154E+01 -.234E+00 0.402E-02 0.222E-02 0.288E-02 0.559E+02 0.646E+01 0.732E+01 -.585E+02 -.804E+01 -.755E+01 0.262E+01 0.154E+01 0.234E+00 -.402E-02 0.222E-02 -.288E-02 -.924E+01 -.276E-05 -.519E+02 0.890E+01 0.126E-10 0.520E+02 0.399E+00 0.000E+00 -.747E-01 0.522E-02 0.380E-06 -.506E-03 0.924E+01 0.276E-05 0.519E+02 -.890E+01 -.614E-11 -.520E+02 -.399E+00 0.000E+00 0.747E-01 -.522E-02 -.380E-06 0.506E-03 0.294E+02 -.476E-05 0.588E+02 -.300E+02 -.860E-11 -.593E+02 0.619E+00 0.000E+00 0.573E+00 0.544E-02 0.319E-06 0.342E-02 -.294E+02 0.476E-05 -.588E+02 0.300E+02 0.112E-10 0.593E+02 -.619E+00 0.000E+00 -.573E+00 -.544E-02 -.319E-06 -.342E-02 0.240E+02 -.808E+02 0.318E+02 -.244E+02 0.810E+02 -.322E+02 0.411E+00 -.738E-01 0.365E+00 0.328E-02 0.112E-02 -.257E-02 -.240E+02 -.808E+02 -.318E+02 0.244E+02 0.810E+02 0.322E+02 -.411E+00 -.738E-01 -.365E+00 -.328E-02 0.112E-02 0.257E-02 -.240E+02 0.808E+02 -.318E+02 0.244E+02 -.810E+02 0.322E+02 -.411E+00 0.738E-01 -.365E+00 -.328E-02 -.112E-02 0.257E-02 0.240E+02 0.808E+02 0.318E+02 -.244E+02 -.810E+02 -.322E+02 0.411E+00 0.738E-01 0.365E+00 0.328E-02 -.112E-02 -.257E-02 0.165E+02 -.230E+03 0.995E+02 -.256E+02 0.265E+03 -.119E+03 0.915E+01 -.356E+02 0.200E+02 0.636E-02 -.922E-03 0.286E-02 -.165E+02 -.230E+03 -.995E+02 0.256E+02 0.265E+03 0.119E+03 -.915E+01 -.356E+02 -.200E+02 -.636E-02 -.922E-03 -.286E-02 -.165E+02 0.230E+03 -.995E+02 0.256E+02 -.265E+03 0.119E+03 -.915E+01 0.356E+02 -.200E+02 -.636E-02 0.922E-03 -.286E-02 0.165E+02 0.230E+03 0.995E+02 -.256E+02 -.265E+03 -.119E+03 0.915E+01 0.356E+02 0.200E+02 0.636E-02 0.922E-03 0.286E-02 0.117E+02 0.219E+03 0.108E+03 -.190E+02 -.255E+03 -.130E+03 0.720E+01 0.367E+02 0.222E+02 0.405E-02 -.290E-02 -.967E-03 -.117E+02 0.219E+03 -.108E+03 0.190E+02 -.255E+03 0.130E+03 -.720E+01 0.367E+02 -.222E+02 -.405E-02 -.290E-02 0.967E-03 -.117E+02 -.219E+03 -.108E+03 0.190E+02 0.255E+03 0.130E+03 -.720E+01 -.367E+02 -.222E+02 -.405E-02 0.290E-02 0.967E-03 0.117E+02 -.219E+03 0.108E+03 -.190E+02 0.255E+03 -.130E+03 0.720E+01 -.367E+02 0.222E+02 0.405E-02 0.290E-02 -.967E-03 0.456E+02 0.931E+01 -.227E+03 -.608E+02 -.112E+02 0.268E+03 0.152E+02 0.195E+01 -.410E+02 0.219E-02 -.256E-02 0.101E-02 -.456E+02 0.931E+01 0.227E+03 0.608E+02 -.112E+02 -.268E+03 -.152E+02 0.195E+01 0.410E+02 -.219E-02 -.256E-02 -.101E-02 -.456E+02 -.931E+01 0.227E+03 0.608E+02 0.112E+02 -.268E+03 -.152E+02 -.195E+01 0.410E+02 -.219E-02 0.256E-02 -.101E-02 0.456E+02 -.931E+01 -.227E+03 -.608E+02 0.112E+02 0.268E+03 0.152E+02 -.195E+01 -.410E+02 0.219E-02 0.256E-02 0.101E-02 -.565E+01 -.201E+03 0.103E+03 -.266E+01 0.235E+03 -.120E+03 0.836E+01 -.345E+02 0.175E+02 0.398E-02 0.427E-02 -.381E-02 0.565E+01 -.201E+03 -.103E+03 0.266E+01 0.235E+03 0.120E+03 -.836E+01 -.345E+02 -.175E+02 -.398E-02 0.427E-02 0.381E-02 0.565E+01 0.201E+03 -.103E+03 0.266E+01 -.235E+03 0.120E+03 -.836E+01 0.345E+02 -.175E+02 -.398E-02 -.427E-02 0.381E-02 -.565E+01 0.201E+03 0.103E+03 -.266E+01 -.235E+03 -.120E+03 0.836E+01 0.345E+02 0.175E+02 0.398E-02 -.427E-02 -.381E-02 0.313E+01 0.189E+03 0.110E+03 -.142E+02 -.220E+03 -.127E+03 0.112E+02 0.314E+02 0.170E+02 0.383E-02 0.695E-02 -.198E-02 -.313E+01 0.189E+03 -.110E+03 0.142E+02 -.220E+03 0.127E+03 -.112E+02 0.314E+02 -.170E+02 -.383E-02 0.695E-02 0.198E-02 -.313E+01 -.189E+03 -.110E+03 0.142E+02 0.220E+03 0.127E+03 -.112E+02 -.314E+02 -.170E+02 -.383E-02 -.695E-02 0.198E-02 0.313E+01 -.189E+03 0.110E+03 -.142E+02 0.220E+03 -.127E+03 0.112E+02 -.314E+02 0.170E+02 0.383E-02 -.695E-02 -.198E-02 0.217E+02 -.187E+02 -.218E+03 -.349E+02 0.200E+02 0.257E+03 0.133E+02 -.131E+01 -.391E+02 0.555E-02 -.113E-02 -.634E-02 -.217E+02 -.187E+02 0.218E+03 0.349E+02 0.200E+02 -.257E+03 -.133E+02 -.131E+01 0.391E+02 -.555E-02 -.113E-02 0.634E-02 -.217E+02 0.187E+02 0.218E+03 0.349E+02 -.200E+02 -.257E+03 -.133E+02 0.131E+01 0.391E+02 -.555E-02 0.113E-02 0.634E-02 0.217E+02 0.187E+02 -.218E+03 -.349E+02 -.200E+02 0.257E+03 0.133E+02 0.131E+01 -.391E+02 0.555E-02 0.113E-02 -.634E-02 -.237E+03 -.507E+02 -.205E+02 0.278E+03 0.572E+02 0.260E+02 -.404E+02 -.643E+01 -.555E+01 0.459E-02 -.665E-03 0.169E-02 0.237E+03 -.507E+02 0.205E+02 -.278E+03 0.572E+02 -.260E+02 0.404E+02 -.643E+01 0.555E+01 -.459E-02 -.665E-03 -.169E-02 0.237E+03 0.507E+02 0.205E+02 -.278E+03 -.572E+02 -.260E+02 0.404E+02 0.643E+01 0.555E+01 -.459E-02 0.665E-03 -.169E-02 -.237E+03 0.507E+02 -.205E+02 0.278E+03 -.572E+02 0.260E+02 -.404E+02 0.643E+01 -.555E+01 0.459E-02 0.665E-03 0.169E-02 -.277E+03 0.224E+02 0.173E+00 0.324E+03 -.252E+02 0.110E+01 -.472E+02 0.278E+01 -.132E+01 -.293E-02 0.259E-02 -.456E-02 0.277E+03 0.224E+02 -.173E+00 -.324E+03 -.252E+02 -.110E+01 0.472E+02 0.278E+01 0.132E+01 0.293E-02 0.259E-02 0.456E-02 0.277E+03 -.224E+02 -.173E+00 -.324E+03 0.252E+02 -.110E+01 0.472E+02 -.278E+01 0.132E+01 0.293E-02 -.259E-02 0.456E-02 -.277E+03 -.224E+02 0.173E+00 0.324E+03 0.252E+02 0.110E+01 -.472E+02 -.278E+01 -.132E+01 -.293E-02 -.259E-02 -.456E-02 -.136E+02 -.171E-05 -.114E+03 -.255E+01 0.441E-11 0.834E+02 0.160E+02 -.271E-19 0.303E+02 0.940E-02 -.401E-06 -.279E-02 0.136E+02 0.171E-05 0.114E+03 0.255E+01 0.622E-12 -.834E+02 -.160E+02 0.271E-19 -.303E+02 -.940E-02 0.401E-06 0.279E-02 -.525E+01 0.145E-06 -.105E+03 0.378E+01 -.121E-10 0.718E+02 0.150E+01 -.271E-19 0.329E+02 -.400E-03 -.205E-06 0.839E-02 0.525E+01 -.145E-06 0.105E+03 -.378E+01 0.381E-11 -.718E+02 -.150E+01 0.271E-19 -.329E+02 0.400E-03 0.205E-06 -.839E-02 0.278E+02 0.508E+02 -.471E+01 -.326E+02 -.189E+02 -.456E+01 0.484E+01 -.319E+02 0.929E+01 0.151E-02 0.847E-03 0.144E-02 -.278E+02 0.508E+02 0.471E+01 0.326E+02 -.189E+02 0.456E+01 -.484E+01 -.319E+02 -.929E+01 -.151E-02 0.846E-03 -.144E-02 -.278E+02 -.508E+02 0.471E+01 0.326E+02 0.189E+02 0.456E+01 -.484E+01 0.319E+02 -.929E+01 -.151E-02 -.847E-03 -.144E-02 0.278E+02 -.508E+02 -.471E+01 -.326E+02 0.189E+02 -.456E+01 0.484E+01 0.319E+02 0.929E+01 0.151E-02 -.846E-03 0.144E-02 0.243E+02 -.115E+03 0.137E+03 -.631E+02 0.112E+03 -.148E+03 0.388E+02 0.337E+01 0.108E+02 0.153E-02 -.920E-03 -.965E-02 -.243E+02 -.115E+03 -.137E+03 0.631E+02 0.112E+03 0.148E+03 -.388E+02 0.337E+01 -.108E+02 -.153E-02 -.920E-03 0.965E-02 -.243E+02 0.115E+03 -.137E+03 0.631E+02 -.112E+03 0.148E+03 -.388E+02 -.337E+01 -.108E+02 -.153E-02 0.920E-03 0.965E-02 0.243E+02 0.115E+03 0.137E+03 -.631E+02 -.112E+03 -.148E+03 0.388E+02 -.337E+01 0.108E+02 0.153E-02 0.920E-03 -.965E-02 0.166E+02 0.878E+02 0.112E+03 -.527E+02 -.732E+02 -.117E+03 0.362E+02 -.146E+02 0.461E+01 0.634E-02 0.488E-02 0.137E-01 -.166E+02 0.878E+02 -.112E+03 0.527E+02 -.732E+02 0.117E+03 -.362E+02 -.146E+02 -.461E+01 -.634E-02 0.488E-02 -.137E-01 -.166E+02 -.878E+02 -.112E+03 0.527E+02 0.732E+02 0.117E+03 -.362E+02 0.146E+02 -.461E+01 -.634E-02 -.488E-02 -.137E-01 0.166E+02 -.878E+02 0.112E+03 -.527E+02 0.732E+02 -.117E+03 0.362E+02 0.146E+02 0.461E+01 0.634E-02 -.488E-02 0.137E-01 -.225E+02 0.270E+02 -.271E+02 0.443E+02 -.479E+01 0.400E+02 -.218E+02 -.222E+02 -.129E+02 -.164E-02 0.658E-02 -.418E-02 0.225E+02 0.270E+02 0.271E+02 -.443E+02 -.479E+01 -.400E+02 0.218E+02 -.222E+02 0.129E+02 0.164E-02 0.658E-02 0.418E-02 0.225E+02 -.270E+02 0.271E+02 -.443E+02 0.479E+01 -.400E+02 0.218E+02 0.222E+02 0.129E+02 0.164E-02 -.658E-02 0.418E-02 -.225E+02 -.270E+02 -.271E+02 0.443E+02 0.479E+01 0.400E+02 -.218E+02 0.222E+02 -.129E+02 -.164E-02 -.658E-02 -.418E-02 0.444E+02 -.362E-05 -.468E+02 -.738E+02 -.750E-11 0.243E+02 0.293E+02 -.542E-19 0.224E+02 0.415E-03 -.190E-06 0.199E-02 -.444E+02 0.362E-05 0.468E+02 0.738E+02 0.912E-12 -.243E+02 -.293E+02 0.542E-19 -.224E+02 -.415E-03 0.190E-06 -.199E-02 -.740E+02 -.727E-05 -.285E+02 0.819E+02 0.136E-11 0.294E+02 -.786E+01 -.424E-21 -.761E+00 0.991E-04 -.369E-07 -.458E-03 0.740E+02 0.727E-05 0.285E+02 -.819E+02 -.528E-12 -.294E+02 0.786E+01 0.424E-21 0.761E+00 -.991E-04 0.369E-07 0.458E-03 0.252E+02 -.527E-06 -.941E+02 -.285E+02 -.705E-12 0.102E+03 0.338E+01 -.339E-20 -.777E+01 0.943E-03 -.161E-07 -.797E-03 -.252E+02 0.527E-06 0.941E+02 0.285E+02 0.136E-11 -.102E+03 -.338E+01 0.339E-20 0.777E+01 -.943E-03 0.161E-07 0.797E-03 -.519E+02 -.672E-06 -.432E+02 0.585E+02 -.171E-11 0.465E+02 -.664E+01 -.847E-21 -.330E+01 0.159E-03 -.379E-07 0.772E-03 0.519E+02 0.672E-06 0.432E+02 -.585E+02 0.225E-12 -.465E+02 0.664E+01 0.847E-21 0.330E+01 -.159E-03 0.379E-07 -.772E-03 0.525E+02 -.409E-06 -.836E+02 -.582E+02 -.280E-11 0.899E+02 0.578E+01 0.000E+00 -.616E+01 0.685E-03 -.111E-07 0.336E-03 -.525E+02 0.409E-06 0.836E+02 0.582E+02 0.155E-11 -.899E+02 -.578E+01 0.000E+00 0.616E+01 -.685E-03 0.111E-07 -.336E-03 -.338E+02 0.276E+02 -.489E+02 0.380E+02 -.296E+02 0.541E+02 -.421E+01 0.193E+01 -.519E+01 -.367E-04 0.949E-04 0.452E-03 0.338E+02 0.276E+02 0.489E+02 -.380E+02 -.296E+02 -.541E+02 0.421E+01 0.193E+01 0.519E+01 0.367E-04 0.948E-04 -.452E-03 0.338E+02 -.276E+02 0.489E+02 -.380E+02 0.296E+02 -.541E+02 0.421E+01 -.193E+01 0.519E+01 0.367E-04 -.949E-04 -.452E-03 -.338E+02 -.276E+02 -.489E+02 0.380E+02 0.296E+02 0.541E+02 -.421E+01 -.193E+01 -.519E+01 -.367E-04 -.948E-04 0.452E-03 0.407E+02 0.636E+02 0.208E+02 -.448E+02 -.696E+02 -.229E+02 0.413E+01 0.598E+01 0.216E+01 0.440E-03 0.358E-04 0.287E-03 -.407E+02 0.636E+02 -.208E+02 0.448E+02 -.696E+02 0.229E+02 -.413E+01 0.598E+01 -.216E+01 -.440E-03 0.358E-04 -.287E-03 -.407E+02 -.636E+02 -.208E+02 0.448E+02 0.696E+02 0.229E+02 -.413E+01 -.598E+01 -.216E+01 -.440E-03 -.358E-04 -.287E-03 0.407E+02 -.636E+02 0.208E+02 -.448E+02 0.696E+02 -.229E+02 0.413E+01 -.598E+01 0.216E+01 0.440E-03 -.358E-04 0.287E-03 -.570E+02 -.168E+02 0.558E+02 0.634E+02 0.159E+02 -.607E+02 -.638E+01 0.897E+00 0.490E+01 0.719E-03 0.207E-03 -.526E-03 0.570E+02 -.168E+02 -.558E+02 -.634E+02 0.159E+02 0.607E+02 0.638E+01 0.897E+00 -.490E+01 -.719E-03 0.207E-03 0.526E-03 0.570E+02 0.168E+02 -.558E+02 -.634E+02 -.159E+02 0.607E+02 0.638E+01 -.897E+00 -.490E+01 -.719E-03 -.207E-03 0.526E-03 -.570E+02 0.168E+02 0.558E+02 0.634E+02 -.159E+02 -.607E+02 -.638E+01 -.897E+00 0.490E+01 0.719E-03 -.207E-03 -.526E-03 -.332E+02 -.447E+02 -.231E+02 0.359E+02 0.481E+02 0.297E+02 -.277E+01 -.330E+01 -.656E+01 0.640E-03 0.218E-03 -.451E-03 0.332E+02 -.447E+02 0.231E+02 -.359E+02 0.481E+02 -.297E+02 0.277E+01 -.330E+01 0.656E+01 -.640E-03 0.218E-03 0.451E-03 0.332E+02 0.447E+02 0.231E+02 -.359E+02 -.481E+02 -.297E+02 0.277E+01 0.330E+01 0.656E+01 -.640E-03 -.218E-03 0.451E-03 -.332E+02 0.447E+02 -.231E+02 0.359E+02 -.481E+02 0.297E+02 -.277E+01 0.330E+01 -.656E+01 0.640E-03 -.218E-03 -.451E-03 -.539E+02 0.285E+02 0.622E+02 0.596E+02 -.295E+02 -.683E+02 -.564E+01 0.101E+01 0.607E+01 0.809E-03 0.901E-04 0.666E-03 0.539E+02 0.285E+02 -.622E+02 -.596E+02 -.295E+02 0.683E+02 0.564E+01 0.101E+01 -.607E+01 -.809E-03 0.901E-04 -.666E-03 0.539E+02 -.285E+02 -.622E+02 -.596E+02 0.295E+02 0.683E+02 0.564E+01 -.101E+01 -.607E+01 -.809E-03 -.901E-04 -.666E-03 -.539E+02 -.285E+02 0.622E+02 0.596E+02 0.295E+02 -.683E+02 -.564E+01 -.101E+01 0.607E+01 0.809E-03 -.901E-04 0.666E-03 -.280E+02 0.478E+02 -.240E+02 0.304E+02 -.517E+02 0.304E+02 -.236E+01 0.388E+01 -.645E+01 0.494E-03 0.545E-03 0.298E-03 0.280E+02 0.478E+02 0.240E+02 -.304E+02 -.517E+02 -.304E+02 0.236E+01 0.388E+01 0.645E+01 -.494E-03 0.545E-03 -.298E-03 0.280E+02 -.478E+02 0.240E+02 -.304E+02 0.517E+02 -.304E+02 0.236E+01 -.388E+01 0.645E+01 -.494E-03 -.545E-03 -.298E-03 -.280E+02 -.478E+02 -.240E+02 0.304E+02 0.517E+02 0.304E+02 -.236E+01 -.388E+01 -.645E+01 0.494E-03 -.545E-03 0.298E-03 -.463E+01 0.799E+02 0.271E+00 0.540E+01 -.876E+02 -.119E+01 -.788E+00 0.767E+01 0.940E+00 0.264E-03 -.157E-03 -.504E-03 0.463E+01 0.799E+02 -.271E+00 -.540E+01 -.876E+02 0.119E+01 0.788E+00 0.767E+01 -.940E+00 -.264E-03 -.157E-03 0.504E-03 0.463E+01 -.799E+02 -.271E+00 -.540E+01 0.876E+02 0.119E+01 0.788E+00 -.767E+01 -.940E+00 -.264E-03 0.157E-03 0.504E-03 -.463E+01 -.799E+02 0.271E+00 0.540E+01 0.876E+02 -.119E+01 -.788E+00 -.767E+01 0.940E+00 0.264E-03 0.157E-03 -.504E-03 0.468E+02 -.115E+02 0.189E+02 -.537E+02 0.133E+02 -.224E+02 0.695E+01 -.180E+01 0.346E+01 0.964E-03 -.710E-05 -.274E-03 -.468E+02 -.115E+02 -.189E+02 0.537E+02 0.133E+02 0.224E+02 -.695E+01 -.180E+01 -.346E+01 -.964E-03 -.713E-05 0.274E-03 -.468E+02 0.115E+02 -.189E+02 0.537E+02 -.133E+02 0.224E+02 -.695E+01 0.180E+01 -.346E+01 -.964E-03 0.710E-05 0.274E-03 0.468E+02 0.115E+02 0.189E+02 -.537E+02 -.133E+02 -.224E+02 0.695E+01 0.180E+01 0.346E+01 0.964E-03 0.713E-05 -.274E-03 -.581E+02 -.368E-05 0.156E+02 0.652E+02 -.993E-12 -.180E+02 -.711E+01 0.000E+00 0.242E+01 0.108E-02 -.275E-07 0.173E-03 0.581E+02 0.368E-05 -.156E+02 -.652E+02 0.102E-11 0.180E+02 0.711E+01 0.000E+00 -.242E+01 -.108E-02 0.275E-07 -.173E-03 0.117E+02 -.914E-08 -.780E+02 -.120E+02 -.919E-12 0.862E+02 0.167E+00 0.000E+00 -.811E+01 0.376E-03 -.274E-07 0.746E-03 -.117E+02 0.914E-08 0.780E+02 0.120E+02 0.900E-12 -.862E+02 -.167E+00 0.000E+00 0.811E+01 -.376E-03 0.274E-07 -.746E-03 ----------------------------------------------------------------------------------------------- -.128E-09 -.107E-09 -.156E-09 -.201E-12 0.336E-12 0.369E-12 0.391E-13 -.178E-14 0.000E+00 -.716E-11 0.194E-11 0.109E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46863 0.00000 3.91867 -0.039866 0.000000 -0.029909 5.40598 0.00000 5.31443 0.039866 0.000000 0.029909 2.85298 0.00000 8.59094 0.033439 0.000000 0.034790 16.02163 0.00000 0.64216 -0.033439 -0.000000 -0.034790 22.92187 4.89475 7.71572 -0.036481 0.021379 -0.003054 15.74806 4.89475 1.29542 0.036481 0.021379 0.003054 5.85040 3.06462 1.40640 0.036481 -0.021379 0.003054 13.02421 3.06462 7.82670 -0.036481 -0.021379 -0.003054 9.43730 0.00000 4.61655 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.48847 3.97969 4.67204 -0.000000 0.000000 0.000000 14.38613 3.97969 4.56106 -0.000000 0.000000 0.000000 19.60691 4.01714 2.14718 0.032172 -0.017329 -0.012269 19.06302 4.01714 6.86396 -0.032172 -0.017329 0.012269 9.16536 3.94223 6.97494 -0.032172 0.017329 0.012269 9.70925 3.94223 2.25816 0.032172 0.017329 -0.012269 21.25867 5.26436 4.65830 -0.029881 -0.049945 -0.039362 17.41126 5.26436 4.35284 0.029881 -0.049945 0.039362 7.51360 2.69501 4.46382 0.029881 0.049945 0.039362 11.36101 2.69501 4.76928 -0.029881 0.049945 -0.039362 16.96695 2.73801 9.17549 0.037963 0.038879 -0.022358 21.70298 2.73801 -0.16435 -0.037963 0.038879 0.022358 11.80532 5.22136 -0.05337 -0.037963 -0.038879 0.022358 7.06928 5.22136 9.28647 0.037963 -0.038879 -0.022358 3.88088 0.00000 2.37143 0.061618 -0.000000 0.070417 14.99372 0.00000 6.86167 -0.061618 0.000000 -0.070417 2.10649 0.00000 5.49986 0.016833 0.000000 0.018358 16.76811 0.00000 3.73324 -0.016833 0.000000 -0.018358 23.34960 6.17167 1.06645 -0.012227 0.010330 -0.010110 15.32033 6.17167 7.94469 0.012227 0.010330 0.010110 5.42267 1.78770 8.05567 0.012227 -0.010330 0.010110 13.45194 1.78770 1.17743 -0.012227 -0.010330 -0.010110 20.34083 3.87123 8.43310 0.022828 0.000036 0.061444 18.32910 3.87123 0.57805 -0.022828 0.000036 -0.061444 8.43143 4.08814 0.68903 -0.022828 -0.000036 -0.061444 10.44317 4.08814 8.54407 0.022828 -0.000036 0.061444 20.88719 4.14805 3.76287 -0.053154 -0.002226 -0.066730 17.78275 4.14805 5.24828 0.053154 -0.002226 0.066730 7.88508 3.81132 5.35925 0.053154 0.002226 0.066730 10.98952 3.81132 3.87384 -0.053154 0.002226 -0.066730 20.63913 5.07453 5.98195 0.006789 0.076839 0.010382 18.03080 5.07453 3.02919 -0.006789 0.076839 -0.010382 8.13314 2.88484 3.14017 -0.006789 -0.076839 -0.010382 10.74147 2.88484 6.09293 0.006789 -0.076839 0.010382 20.82484 6.56666 4.04355 0.001592 -0.052755 0.051067 17.84510 6.56666 4.96759 -0.001592 -0.052755 -0.051067 7.94743 1.39271 5.07857 -0.001592 0.052755 -0.051067 10.92717 1.39271 4.15453 0.001592 0.052755 0.051067 20.24273 1.45833 8.68896 0.032687 -0.047181 0.029693 18.42720 1.45833 0.32219 -0.032687 -0.047181 -0.029693 8.52954 6.50104 0.43317 -0.032687 0.047181 -0.029693 10.34507 6.50104 8.79993 0.032687 0.047181 0.029693 21.15995 2.93185 1.20931 0.035188 -0.018661 -0.030806 17.50998 2.93185 7.80183 -0.035188 -0.018661 0.030806 7.61231 5.02752 7.91281 -0.035188 0.018661 0.030806 11.26229 5.02752 1.32029 0.035188 0.018661 -0.030806 22.74165 5.33982 4.80584 -0.021876 0.033006 -0.012114 15.92828 5.33982 4.20530 0.021876 0.033006 0.012114 6.03062 2.61955 4.31628 0.021876 -0.033006 0.012114 12.84399 2.61955 4.91682 -0.021876 -0.033006 -0.012114 3.37473 2.65534 0.08098 0.008321 -0.001829 -0.022130 15.49988 2.65534 9.15212 -0.008321 -0.001829 0.022130 25.39754 5.30403 9.04114 -0.008321 0.001829 0.022130 13.27239 5.30403 -0.03000 0.008321 0.001829 -0.022130 0.79914 0.00000 1.89231 -0.084114 0.000000 -0.069784 18.07546 0.00000 7.34078 0.084114 0.000000 0.069784 9.95759 0.00000 6.56609 0.015377 0.000000 -0.035226 8.91701 0.00000 2.66701 -0.015377 0.000000 0.035226 3.56575 2.67908 5.98091 -0.054993 0.008413 -0.003020 15.30885 2.67908 3.25219 0.054993 0.008413 0.003020 25.20651 5.28029 3.14121 0.054993 -0.008413 0.003020 13.46342 5.28029 5.86993 -0.054993 -0.008413 -0.003020 20.34588 5.81527 1.41892 0.002622 -0.011432 -0.044550 18.32405 5.81527 7.59223 -0.002622 -0.011432 0.044550 8.42638 2.14410 7.70320 -0.002622 0.011432 0.044550 10.44822 2.14410 1.52990 0.002622 0.011432 -0.044550 19.59764 2.16295 6.07698 0.100360 0.020205 -0.007434 19.07229 2.16295 2.93416 -0.100360 0.020205 0.007434 9.17463 5.79642 3.04514 -0.100360 -0.020205 0.007434 9.69998 5.79642 6.18796 0.100360 -0.020205 -0.007434 3.58762 3.00064 3.10776 -0.012370 0.010655 -0.012812 15.28699 3.00064 6.12534 0.012370 0.010655 0.012812 25.18465 4.95873 6.01436 0.012370 -0.010655 0.012812 13.48528 4.95873 2.99678 -0.012370 -0.010655 -0.012812 12.20211 0.00000 7.94431 -0.015775 0.000000 -0.086202 6.67250 0.00000 1.28879 0.015775 0.000000 0.086202 1.77781 0.00000 2.00264 0.054615 -0.000000 0.106766 17.09680 0.00000 7.23046 -0.054615 0.000000 -0.106766 0.42134 0.00000 2.78741 0.058025 0.000000 0.059127 18.45327 0.00000 6.44569 -0.058025 -0.000000 -0.059127 10.84474 0.00000 7.02387 -0.022479 0.000000 0.013542 8.02987 0.00000 2.20923 0.022479 0.000000 -0.013542 9.29832 0.00000 7.27925 0.090282 -0.000000 0.074711 9.57629 0.00000 1.95385 -0.090282 0.000000 -0.074711 4.16985 2.37546 6.72696 0.013841 -0.019463 0.029139 14.70475 2.37546 2.50614 -0.013841 -0.019463 -0.029139 24.60241 5.58391 2.39516 -0.013841 0.019463 -0.029139 14.06752 5.58391 6.61598 0.013841 0.019463 0.029139 3.04026 1.88092 5.70900 -0.009929 0.073682 0.013906 15.83434 1.88092 3.52410 0.009929 0.073682 -0.013906 25.73201 6.07845 3.41313 0.009929 -0.073682 -0.013906 12.93792 6.07845 5.59802 -0.009929 -0.073682 0.013906 21.13341 5.70730 0.84056 0.034760 -0.010536 0.004435 17.53652 5.70730 8.17059 -0.034760 -0.010536 -0.004435 7.63886 2.25207 8.28156 -0.034760 0.010536 -0.004435 11.23575 2.25207 0.95153 0.034760 0.010536 0.004435 20.71370 6.22647 2.23982 -0.090407 0.027769 -0.019488 17.95623 6.22647 6.77132 0.090407 0.027769 0.019488 8.05857 1.73290 6.88230 0.090407 -0.027769 0.019488 10.81604 1.73290 2.35080 -0.090407 -0.027769 -0.019488 20.27388 2.04068 5.38384 0.038174 0.019080 -0.012331 18.39605 2.04068 3.62730 -0.038174 0.019080 0.012331 8.49839 5.91869 3.73828 -0.038174 -0.019080 0.012331 10.37621 5.91869 5.49482 0.038174 -0.019080 -0.012331 19.91698 1.67252 6.87368 0.037088 -0.002126 0.008144 18.75295 1.67252 2.13746 -0.037088 -0.002126 -0.008144 8.85529 6.28685 2.24844 -0.037088 0.002126 -0.008144 10.01931 6.28685 6.98466 0.037088 0.002126 0.008144 3.68076 2.02420 2.98358 0.002372 -0.024232 0.035416 15.19385 2.02420 6.24952 -0.002372 -0.024232 -0.035416 25.09151 5.93517 6.13854 -0.002372 0.024232 -0.035416 13.57842 5.93517 2.87260 0.002372 0.024232 0.035416 22.52058 3.21101 2.45411 0.019459 0.018642 -0.009535 16.14935 3.21101 6.55704 -0.019459 0.018642 0.009535 6.25168 4.74836 6.66801 -0.019459 -0.018642 0.009535 12.62292 4.74836 2.56508 0.019459 -0.018642 -0.009535 13.14895 0.00000 7.64913 -0.004308 -0.000000 -0.052370 5.72566 0.00000 1.58397 0.004308 0.000000 0.052370 12.20603 0.00000 8.92590 -0.073680 0.000000 0.015648 6.66857 0.00000 0.30720 0.073680 -0.000000 -0.015648 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9642583722 eV energy without entropy= -688.9642583722 energy(sigma->0) = -688.96425837 d Force = 0.1731572E-01[ 0.767E-02, 0.270E-01] d Energy = 0.1762780E-01-0.312E-03 d Force =-0.1939852E+01[-0.195E+01,-0.193E+01] d Ewald =-0.3314003E+01 0.137E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017628 1 .order -0.017503 -0.027027 -0.007979 (g-gl).g = 0.641E-01 g.g = 0.681E-01 gl.gl = 0.653E-01 g(Force) = 0.669E-01 g(Stress)= 0.124E-02 ortho = 0.288E-02 gamma = 0.98253 trial = 0.38084 opt step = 0.53208 (harmonic = 0.54037) maximal distance =0.02858776 next E = -688.965850 (d E = -0.01922) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2826168E-02 (-0.8431548E-01) number of electron 559.9999994 magnetization augmentation part 35.1183120 magnetization free energy = -0.676241634282E+03 energy without entropy= -0.676241634282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1501441E-02 (-0.1853386E-02) number of electron 559.9999994 magnetization augmentation part 35.1137373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0161 1.0161 free energy = -0.676243135723E+03 energy without entropy= -0.676243135723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1223358E-03 (-0.4568841E-04) number of electron 559.9999994 magnetization augmentation part 35.1132419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5438 1.0512 2.0364 free energy = -0.676243013387E+03 energy without entropy= -0.676243013387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5406378E-05 (-0.2859049E-04) number of electron 559.9999994 magnetization augmentation part 35.1142372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 2.3621 1.0223 1.0223 free energy = -0.676243007981E+03 energy without entropy= -0.676243007981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1478111E-05 (-0.4837097E-05) number of electron 559.9999994 magnetization augmentation part 35.1142372 magnetization free energy = -0.676243006503E+03 energy without entropy= -0.676243006503E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3370 2 -35.3370 3 -34.9920 4 -34.9920 5 -34.8513 6 -34.8513 7 -34.8513 8 -34.8513 9 -38.8585 10 -38.9488 11 -38.8418 12 -38.8418 13 -38.8625 14 -38.8625 15 -38.8625 16 -38.8625 17 -95.0017 18 -95.0017 19 -95.0017 20 -95.0017 21 -94.7446 22 -94.7446 23 -94.7446 24 -94.7446 25 -93.7279 26 -93.7279 27 -93.2598 28 -93.2598 29 -93.0504 30 -93.0504 31 -93.0504 32 -93.0504 33 -74.3157 34 -74.3157 35 -74.3157 36 -74.3157 37 -74.4908 38 -74.4908 39 -74.4908 40 -74.4908 41 -74.5102 42 -74.5102 43 -74.5102 44 -74.5102 45 -74.6736 46 -74.6736 47 -74.6736 48 -74.6736 49 -74.5056 50 -74.5056 51 -74.5056 52 -74.5056 53 -74.3797 54 -74.3797 55 -74.3797 56 -74.3797 57 -74.6039 58 -74.6038 59 -74.6039 60 -74.6038 61 -74.0932 62 -74.0932 63 -74.0932 64 -74.0932 65 -74.9851 66 -74.9851 67 -74.6022 68 -74.6022 69 -74.8968 70 -74.8968 71 -74.8968 72 -74.8968 73 -74.8401 74 -74.8401 75 -74.8401 76 -74.8401 77 -75.1070 78 -75.1069 79 -75.1070 80 -75.1069 81 -74.9510 82 -74.9510 83 -74.9510 84 -74.9510 85 -74.7654 86 -74.7654 87 -38.4621 88 -38.4621 89 -38.9018 90 -38.9018 91 -37.7630 92 -37.7630 93 -38.6628 94 -38.6628 95 -38.0325 96 -38.0325 97 -38.0325 98 -38.0325 99 -38.3586 100 -38.3586 101 -38.3586 102 -38.3586 103 -38.3250 104 -38.3251 105 -38.3250 106 -38.3251 107 -38.3907 108 -38.3906 109 -38.3907 110 -38.3906 111 -38.8019 112 -38.8019 113 -38.8019 114 -38.8019 115 -38.5345 116 -38.5345 117 -38.5345 118 -38.5345 119 -38.4617 120 -38.4616 121 -38.4617 122 -38.4616 123 -38.2763 124 -38.2762 125 -38.2763 126 -38.2762 127 -38.3012 128 -38.3012 129 -38.3949 130 -38.3949 E-fermi : -0.0546 XC(G=0): -8.6682 alpha+bet : -7.9159 Fermi energy: -0.0545651551 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0594 2.00000 2 -28.0594 2.00000 3 -27.7302 2.00000 4 -27.7301 2.00000 5 -27.5881 2.00000 6 -27.5881 2.00000 7 -27.5796 2.00000 8 -27.5795 2.00000 9 -23.4553 2.00000 10 -23.4451 2.00000 11 -23.3978 2.00000 12 -23.3938 2.00000 13 -23.1826 2.00000 14 -23.1772 2.00000 15 -23.1149 2.00000 16 -23.1103 2.00000 17 -19.9143 2.00000 18 -19.8698 2.00000 19 -19.8342 2.00000 20 -19.7927 2.00000 21 -19.7483 2.00000 22 -19.7236 2.00000 23 -19.7095 2.00000 24 -19.7075 2.00000 25 -19.6514 2.00000 26 -19.6432 2.00000 27 -19.6380 2.00000 28 -19.6185 2.00000 29 -19.6087 2.00000 30 -19.6076 2.00000 31 -19.5209 2.00000 32 -19.5146 2.00000 33 -19.5025 2.00000 34 -19.5014 2.00000 35 -19.4672 2.00000 36 -19.4608 2.00000 37 -19.2960 2.00000 38 -19.2668 2.00000 39 -19.2363 2.00000 40 -19.2231 2.00000 41 -19.1960 2.00000 42 -19.1907 2.00000 43 -19.1875 2.00000 44 -19.1771 2.00000 45 -19.1678 2.00000 46 -19.1388 2.00000 47 -19.1081 2.00000 48 -19.0874 2.00000 49 -19.0585 2.00000 50 -19.0474 2.00000 51 -19.0092 2.00000 52 -18.9775 2.00000 53 -18.9753 2.00000 54 -18.9679 2.00000 55 -18.9158 2.00000 56 -18.9098 2.00000 57 -18.9072 2.00000 58 -18.9021 2.00000 59 -18.8941 2.00000 60 -18.8809 2.00000 61 -18.8378 2.00000 62 -18.8081 2.00000 63 -13.3994 2.00000 64 -13.3977 2.00000 65 -12.8623 2.00000 66 -12.8584 2.00000 67 -12.8024 2.00000 68 -12.8023 2.00000 69 -12.6832 2.00000 70 -12.6784 2.00000 71 -11.5740 2.00000 72 -11.5737 2.00000 73 -11.5635 2.00000 74 -11.5618 2.00000 75 -11.5291 2.00000 76 -11.5290 2.00000 77 -11.2570 2.00000 78 -11.2558 2.00000 79 -11.2389 2.00000 80 -11.2339 2.00000 81 -11.2244 2.00000 82 -11.2238 2.00000 83 -11.1824 2.00000 84 -11.1746 2.00000 85 -11.1378 2.00000 86 -11.1322 2.00000 87 -11.1079 2.00000 88 -11.1033 2.00000 89 -11.0821 2.00000 90 -11.0777 2.00000 91 -11.0773 2.00000 92 -11.0746 2.00000 93 -11.0600 2.00000 94 -11.0592 2.00000 95 -9.4758 2.00000 96 -9.3071 2.00000 97 -9.2953 2.00000 98 -9.1372 2.00000 99 -9.1058 2.00000 100 -8.8950 2.00000 101 -8.8682 2.00000 102 -8.7163 2.00000 103 -7.9944 2.00000 104 -7.8345 2.00000 105 -7.7634 2.00000 106 -7.7060 2.00000 107 -7.6614 2.00000 108 -7.6296 2.00000 109 -7.5903 2.00000 110 -7.5620 2.00000 111 -7.4977 2.00000 112 -7.4689 2.00000 113 -7.4586 2.00000 114 -7.4573 2.00000 115 -7.4137 2.00000 116 -7.3783 2.00000 117 -7.3566 2.00000 118 -7.3496 2.00000 119 -7.3284 2.00000 120 -7.2823 2.00000 121 -7.2804 2.00000 122 -7.2790 2.00000 123 -7.2028 2.00000 124 -7.1029 2.00000 125 -7.0359 2.00000 126 -7.0261 2.00000 127 -6.9784 2.00000 128 -6.8806 2.00000 129 -6.7988 2.00000 130 -6.7780 2.00000 131 -6.6576 2.00000 132 -6.6560 2.00000 133 -6.6519 2.00000 134 -6.6029 2.00000 135 -6.5884 2.00000 136 -6.4961 2.00000 137 -6.4174 2.00000 138 -6.4039 2.00000 139 -6.3599 2.00000 140 -6.2650 2.00000 141 -6.2536 2.00000 142 -6.2365 2.00000 143 -6.1044 2.00000 144 -6.0926 2.00000 145 -5.9863 2.00000 146 -5.9800 2.00000 147 -5.7834 2.00000 148 -5.7405 2.00000 149 -5.3169 2.00000 150 -5.2847 2.00000 151 -5.0662 2.00000 152 -5.0055 2.00000 153 -4.9091 2.00000 154 -4.8913 2.00000 155 -4.8557 2.00000 156 -4.8052 2.00000 157 -4.7835 2.00000 158 -4.6712 2.00000 159 -4.5326 2.00000 160 -4.5174 2.00000 161 -4.5030 2.00000 162 -4.4606 2.00000 163 -4.3761 2.00000 164 -4.3715 2.00000 165 -4.3473 2.00000 166 -4.3088 2.00000 167 -4.1954 2.00000 168 -4.1926 2.00000 169 -3.7842 2.00000 170 -3.7546 2.00000 171 -3.7288 2.00000 172 -3.6640 2.00000 173 -3.6425 2.00000 174 -3.6069 2.00000 175 -3.5485 2.00000 176 -3.5185 2.00000 177 -3.4882 2.00000 178 -3.4761 2.00000 179 -3.4380 2.00000 180 -3.3665 2.00000 181 -3.3115 2.00000 182 -3.3002 2.00000 183 -3.2982 2.00000 184 -3.2778 2.00000 185 -3.2160 2.00000 186 -3.2055 2.00000 187 -3.1892 2.00000 188 -3.1604 2.00000 189 -3.1565 2.00000 190 -3.1273 2.00000 191 -3.0618 2.00000 192 -2.9946 2.00000 193 -2.9730 2.00000 194 -2.9540 2.00000 195 -2.9256 2.00000 196 -2.8751 2.00000 197 -2.8471 2.00000 198 -2.8435 2.00000 199 -2.8413 2.00000 200 -2.7961 2.00000 201 -2.7859 2.00000 202 -2.7110 2.00000 203 -2.6464 2.00000 204 -2.6328 2.00000 205 -2.5997 2.00000 206 -2.5855 2.00000 207 -2.5636 2.00000 208 -2.5345 2.00000 209 -2.4177 2.00000 210 -2.4040 2.00000 211 -2.2919 2.00000 212 -2.2552 2.00000 213 -2.2471 2.00000 214 -2.2333 2.00000 215 -2.1739 2.00000 216 -2.1671 2.00000 217 -2.1617 2.00000 218 -2.1292 2.00000 219 -2.0724 2.00000 220 -2.0168 2.00000 221 -1.9887 2.00000 222 -1.8968 2.00000 223 -1.8805 2.00000 224 -1.8506 2.00000 225 -1.7485 2.00000 226 -1.7482 2.00000 227 -1.7200 2.00000 228 -1.6775 2.00000 229 -1.5637 2.00000 230 -1.5527 2.00000 231 -1.5217 2.00000 232 -1.5172 2.00000 233 -1.4804 2.00000 234 -1.4748 2.00000 235 -1.3790 2.00000 236 -1.3415 2.00000 237 -1.2953 2.00000 238 -1.2739 2.00000 239 -1.2216 2.00000 240 -1.2014 2.00000 241 -1.1979 2.00000 242 -1.1825 2.00000 243 -1.1787 2.00000 244 -1.1567 2.00000 245 -1.1534 2.00000 246 -1.1165 2.00000 247 -1.1129 2.00000 248 -1.0771 2.00000 249 -1.0544 2.00000 250 -1.0456 2.00000 251 -1.0381 2.00000 252 -1.0131 2.00000 253 -0.9635 2.00000 254 -0.9618 2.00000 255 -0.9529 2.00000 256 -0.9439 2.00000 257 -0.9315 2.00000 258 -0.9149 2.00000 259 -0.9058 2.00000 260 -0.8816 2.00000 261 -0.8726 2.00000 262 -0.8556 2.00000 263 -0.8239 2.00000 264 -0.8182 2.00000 265 -0.8136 2.00000 266 -0.7890 2.00000 267 -0.7557 2.00000 268 -0.7430 2.00000 269 -0.7380 2.00000 270 -0.7274 2.00000 271 -0.6814 2.00000 272 -0.6623 2.00000 273 -0.6401 2.00000 274 -0.6354 2.00000 275 -0.5963 2.00000 276 -0.5939 2.00000 277 -0.5677 2.00000 278 -0.5355 2.00000 279 -0.3260 2.00000 280 -0.3203 2.00000 281 4.6845 0.00000 282 5.8354 0.00000 283 6.0547 0.00000 284 6.3416 0.00000 285 6.4664 0.00000 286 6.6007 0.00000 287 6.6909 0.00000 288 6.6958 0.00000 289 6.8693 0.00000 290 6.9605 0.00000 291 7.0678 0.00000 292 7.1058 0.00000 293 7.1169 0.00000 294 7.2161 0.00000 295 7.2810 0.00000 296 7.2910 0.00000 297 7.3488 0.00000 298 7.4654 0.00000 299 7.5290 0.00000 300 7.6387 0.00000 301 7.6675 0.00000 302 7.6860 0.00000 303 7.7135 0.00000 304 7.7596 0.00000 305 7.7886 0.00000 306 7.8493 0.00000 307 7.8770 0.00000 308 7.8957 0.00000 309 7.9381 0.00000 310 7.9691 0.00000 311 8.0190 0.00000 312 8.0315 0.00000 313 8.0756 0.00000 314 8.1123 0.00000 315 8.1400 0.00000 316 8.1516 0.00000 317 8.1704 0.00000 318 8.1953 0.00000 319 8.2093 0.00000 320 8.2494 0.00000 321 8.2571 0.00000 322 8.3014 0.00000 323 8.3271 0.00000 324 8.3834 0.00000 325 8.4282 0.00000 326 8.4390 0.00000 327 8.5013 0.00000 328 8.5234 0.00000 329 8.5795 0.00000 330 8.6075 0.00000 331 8.6134 0.00000 332 8.6509 0.00000 333 8.6800 0.00000 334 8.6822 0.00000 335 8.7445 0.00000 336 8.7470 0.00000 337 8.7924 0.00000 338 8.8401 0.00000 339 8.8605 0.00000 340 8.8641 0.00000 341 8.9013 0.00000 342 8.9529 0.00000 343 8.9749 0.00000 344 9.0183 0.00000 345 9.0388 0.00000 346 9.0399 0.00000 347 9.0834 0.00000 348 9.1064 0.00000 349 9.1396 0.00000 350 9.1697 0.00000 351 9.2134 0.00000 352 9.2907 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0594 2.00000 2 -28.0594 2.00000 3 -27.7302 2.00000 4 -27.7302 2.00000 5 -27.5881 2.00000 6 -27.5881 2.00000 7 -27.5795 2.00000 8 -27.5795 2.00000 9 -23.4545 2.00000 10 -23.4460 2.00000 11 -23.3987 2.00000 12 -23.3929 2.00000 13 -23.1831 2.00000 14 -23.1767 2.00000 15 -23.1143 2.00000 16 -23.1109 2.00000 17 -19.9142 2.00000 18 -19.8692 2.00000 19 -19.8345 2.00000 20 -19.7951 2.00000 21 -19.7402 2.00000 22 -19.7309 2.00000 23 -19.7108 2.00000 24 -19.7005 2.00000 25 -19.6546 2.00000 26 -19.6477 2.00000 27 -19.6384 2.00000 28 -19.6249 2.00000 29 -19.6086 2.00000 30 -19.5978 2.00000 31 -19.5209 2.00000 32 -19.5137 2.00000 33 -19.5026 2.00000 34 -19.5020 2.00000 35 -19.4639 2.00000 36 -19.4636 2.00000 37 -19.2943 2.00000 38 -19.2665 2.00000 39 -19.2358 2.00000 40 -19.2266 2.00000 41 -19.1961 2.00000 42 -19.1930 2.00000 43 -19.1923 2.00000 44 -19.1734 2.00000 45 -19.1708 2.00000 46 -19.1354 2.00000 47 -19.1017 2.00000 48 -19.0800 2.00000 49 -19.0638 2.00000 50 -19.0524 2.00000 51 -19.0081 2.00000 52 -18.9790 2.00000 53 -18.9754 2.00000 54 -18.9677 2.00000 55 -18.9168 2.00000 56 -18.9092 2.00000 57 -18.9061 2.00000 58 -18.9015 2.00000 59 -18.8955 2.00000 60 -18.8802 2.00000 61 -18.8374 2.00000 62 -18.8086 2.00000 63 -13.3986 2.00000 64 -13.3985 2.00000 65 -12.8609 2.00000 66 -12.8599 2.00000 67 -12.8027 2.00000 68 -12.8022 2.00000 69 -12.6808 2.00000 70 -12.6804 2.00000 71 -11.5740 2.00000 72 -11.5738 2.00000 73 -11.5630 2.00000 74 -11.5623 2.00000 75 -11.5291 2.00000 76 -11.5290 2.00000 77 -11.2565 2.00000 78 -11.2564 2.00000 79 -11.2375 2.00000 80 -11.2370 2.00000 81 -11.2239 2.00000 82 -11.2234 2.00000 83 -11.1786 2.00000 84 -11.1785 2.00000 85 -11.1350 2.00000 86 -11.1349 2.00000 87 -11.1055 2.00000 88 -11.1055 2.00000 89 -11.0808 2.00000 90 -11.0805 2.00000 91 -11.0754 2.00000 92 -11.0753 2.00000 93 -11.0596 2.00000 94 -11.0596 2.00000 95 -9.4628 2.00000 96 -9.3474 2.00000 97 -9.2746 2.00000 98 -9.1508 2.00000 99 -9.0515 2.00000 100 -8.9611 2.00000 101 -8.8254 2.00000 102 -8.7294 2.00000 103 -7.9831 2.00000 104 -7.8355 2.00000 105 -7.8107 2.00000 106 -7.6637 2.00000 107 -7.6619 2.00000 108 -7.6208 2.00000 109 -7.5816 2.00000 110 -7.5778 2.00000 111 -7.5036 2.00000 112 -7.4699 2.00000 113 -7.4428 2.00000 114 -7.4271 2.00000 115 -7.4102 2.00000 116 -7.4048 2.00000 117 -7.3695 2.00000 118 -7.3530 2.00000 119 -7.3173 2.00000 120 -7.3144 2.00000 121 -7.2628 2.00000 122 -7.2547 2.00000 123 -7.1879 2.00000 124 -7.1156 2.00000 125 -7.0478 2.00000 126 -7.0259 2.00000 127 -6.9890 2.00000 128 -6.9548 2.00000 129 -6.7605 2.00000 130 -6.7353 2.00000 131 -6.6969 2.00000 132 -6.6552 2.00000 133 -6.6223 2.00000 134 -6.6143 2.00000 135 -6.5550 2.00000 136 -6.4933 2.00000 137 -6.4451 2.00000 138 -6.4208 2.00000 139 -6.3406 2.00000 140 -6.2703 2.00000 141 -6.2518 2.00000 142 -6.2411 2.00000 143 -6.0984 2.00000 144 -6.0961 2.00000 145 -5.9886 2.00000 146 -5.9754 2.00000 147 -5.7715 2.00000 148 -5.7522 2.00000 149 -5.3049 2.00000 150 -5.2939 2.00000 151 -5.0855 2.00000 152 -5.0013 2.00000 153 -4.9080 2.00000 154 -4.8738 2.00000 155 -4.8464 2.00000 156 -4.8065 2.00000 157 -4.7466 2.00000 158 -4.7217 2.00000 159 -4.5383 2.00000 160 -4.5319 2.00000 161 -4.4565 2.00000 162 -4.4449 2.00000 163 -4.3920 2.00000 164 -4.3795 2.00000 165 -4.3384 2.00000 166 -4.3358 2.00000 167 -4.2040 2.00000 168 -4.1905 2.00000 169 -3.7927 2.00000 170 -3.7717 2.00000 171 -3.7020 2.00000 172 -3.6662 2.00000 173 -3.6441 2.00000 174 -3.5825 2.00000 175 -3.5757 2.00000 176 -3.5425 2.00000 177 -3.4892 2.00000 178 -3.4720 2.00000 179 -3.4053 2.00000 180 -3.4016 2.00000 181 -3.3165 2.00000 182 -3.2967 2.00000 183 -3.2785 2.00000 184 -3.2627 2.00000 185 -3.2136 2.00000 186 -3.1943 2.00000 187 -3.1912 2.00000 188 -3.1790 2.00000 189 -3.1520 2.00000 190 -3.1232 2.00000 191 -3.0679 2.00000 192 -2.9802 2.00000 193 -2.9781 2.00000 194 -2.9314 2.00000 195 -2.9232 2.00000 196 -2.9025 2.00000 197 -2.8948 2.00000 198 -2.8651 2.00000 199 -2.8119 2.00000 200 -2.7822 2.00000 201 -2.7377 2.00000 202 -2.7297 2.00000 203 -2.6378 2.00000 204 -2.6252 2.00000 205 -2.6012 2.00000 206 -2.5919 2.00000 207 -2.5515 2.00000 208 -2.5392 2.00000 209 -2.4282 2.00000 210 -2.3981 2.00000 211 -2.2815 2.00000 212 -2.2785 2.00000 213 -2.2196 2.00000 214 -2.2138 2.00000 215 -2.1895 2.00000 216 -2.1776 2.00000 217 -2.1630 2.00000 218 -2.1283 2.00000 219 -2.0967 2.00000 220 -2.0463 2.00000 221 -1.9312 2.00000 222 -1.8936 2.00000 223 -1.8843 2.00000 224 -1.8648 2.00000 225 -1.7540 2.00000 226 -1.7523 2.00000 227 -1.7109 2.00000 228 -1.6975 2.00000 229 -1.5580 2.00000 230 -1.5566 2.00000 231 -1.5166 2.00000 232 -1.5043 2.00000 233 -1.4952 2.00000 234 -1.4422 2.00000 235 -1.3709 2.00000 236 -1.3639 2.00000 237 -1.2995 2.00000 238 -1.2552 2.00000 239 -1.2123 2.00000 240 -1.2113 2.00000 241 -1.2051 2.00000 242 -1.1888 2.00000 243 -1.1638 2.00000 244 -1.1620 2.00000 245 -1.1459 2.00000 246 -1.1280 2.00000 247 -1.1086 2.00000 248 -1.1043 2.00000 249 -1.0480 2.00000 250 -1.0344 2.00000 251 -1.0183 2.00000 252 -1.0118 2.00000 253 -0.9987 2.00000 254 -0.9808 2.00000 255 -0.9582 2.00000 256 -0.9461 2.00000 257 -0.9288 2.00000 258 -0.9199 2.00000 259 -0.9041 2.00000 260 -0.8702 2.00000 261 -0.8638 2.00000 262 -0.8379 2.00000 263 -0.8165 2.00000 264 -0.8105 2.00000 265 -0.8022 2.00000 266 -0.7867 2.00000 267 -0.7760 2.00000 268 -0.7521 2.00000 269 -0.7424 2.00000 270 -0.7273 2.00000 271 -0.7029 2.00000 272 -0.6630 2.00000 273 -0.6547 2.00000 274 -0.6354 2.00000 275 -0.5969 2.00000 276 -0.5639 2.00000 277 -0.5589 2.00000 278 -0.5364 2.00000 279 -0.3337 2.00000 280 -0.3278 2.00000 281 5.0668 0.00000 282 5.1839 0.00000 283 6.1402 0.00000 284 6.2303 0.00000 285 6.5218 0.00000 286 6.6641 0.00000 287 6.6945 0.00000 288 6.7114 0.00000 289 6.9258 0.00000 290 6.9743 0.00000 291 7.1580 0.00000 292 7.1752 0.00000 293 7.2525 0.00000 294 7.2696 0.00000 295 7.3071 0.00000 296 7.3122 0.00000 297 7.3892 0.00000 298 7.5110 0.00000 299 7.5505 0.00000 300 7.5751 0.00000 301 7.6545 0.00000 302 7.6655 0.00000 303 7.6981 0.00000 304 7.7418 0.00000 305 7.7492 0.00000 306 7.8262 0.00000 307 7.8816 0.00000 308 7.8869 0.00000 309 7.8915 0.00000 310 7.9282 0.00000 311 7.9404 0.00000 312 8.0048 0.00000 313 8.0436 0.00000 314 8.0967 0.00000 315 8.1064 0.00000 316 8.1117 0.00000 317 8.1710 0.00000 318 8.1872 0.00000 319 8.2362 0.00000 320 8.2390 0.00000 321 8.3059 0.00000 322 8.3499 0.00000 323 8.3532 0.00000 324 8.4107 0.00000 325 8.4337 0.00000 326 8.4722 0.00000 327 8.4947 0.00000 328 8.4966 0.00000 329 8.5231 0.00000 330 8.5349 0.00000 331 8.5859 0.00000 332 8.6302 0.00000 333 8.6536 0.00000 334 8.6664 0.00000 335 8.7056 0.00000 336 8.7474 0.00000 337 8.7523 0.00000 338 8.8266 0.00000 339 8.8786 0.00000 340 8.8786 0.00000 341 8.9351 0.00000 342 8.9488 0.00000 343 8.9703 0.00000 344 9.0044 0.00000 345 9.0102 0.00000 346 9.0601 0.00000 347 9.0992 0.00000 348 9.1628 0.00000 349 9.1725 0.00000 350 9.2105 0.00000 351 9.2157 0.00000 352 9.2308 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0594 2.00000 2 -28.0594 2.00000 3 -27.7302 2.00000 4 -27.7301 2.00000 5 -27.5881 2.00000 6 -27.5881 2.00000 7 -27.5796 2.00000 8 -27.5795 2.00000 9 -23.4537 2.00000 10 -23.4468 2.00000 11 -23.3996 2.00000 12 -23.3920 2.00000 13 -23.1837 2.00000 14 -23.1761 2.00000 15 -23.1137 2.00000 16 -23.1115 2.00000 17 -19.9146 2.00000 18 -19.8700 2.00000 19 -19.8342 2.00000 20 -19.7912 2.00000 21 -19.7326 2.00000 22 -19.7309 2.00000 23 -19.7202 2.00000 24 -19.7070 2.00000 25 -19.6545 2.00000 26 -19.6483 2.00000 27 -19.6377 2.00000 28 -19.6111 2.00000 29 -19.6101 2.00000 30 -19.6071 2.00000 31 -19.5203 2.00000 32 -19.5130 2.00000 33 -19.5042 2.00000 34 -19.5009 2.00000 35 -19.4645 2.00000 36 -19.4631 2.00000 37 -19.2912 2.00000 38 -19.2669 2.00000 39 -19.2362 2.00000 40 -19.2284 2.00000 41 -19.2044 2.00000 42 -19.1975 2.00000 43 -19.1852 2.00000 44 -19.1747 2.00000 45 -19.1716 2.00000 46 -19.1311 2.00000 47 -19.0915 2.00000 48 -19.0766 2.00000 49 -19.0640 2.00000 50 -19.0631 2.00000 51 -19.0098 2.00000 52 -18.9784 2.00000 53 -18.9749 2.00000 54 -18.9680 2.00000 55 -18.9177 2.00000 56 -18.9077 2.00000 57 -18.9059 2.00000 58 -18.9014 2.00000 59 -18.8968 2.00000 60 -18.8796 2.00000 61 -18.8370 2.00000 62 -18.8091 2.00000 63 -13.3993 2.00000 64 -13.3978 2.00000 65 -12.8631 2.00000 66 -12.8577 2.00000 67 -12.8024 2.00000 68 -12.8022 2.00000 69 -12.6834 2.00000 70 -12.6779 2.00000 71 -11.5744 2.00000 72 -11.5735 2.00000 73 -11.5628 2.00000 74 -11.5625 2.00000 75 -11.5292 2.00000 76 -11.5289 2.00000 77 -11.2569 2.00000 78 -11.2559 2.00000 79 -11.2384 2.00000 80 -11.2349 2.00000 81 -11.2247 2.00000 82 -11.2239 2.00000 83 -11.1830 2.00000 84 -11.1739 2.00000 85 -11.1372 2.00000 86 -11.1335 2.00000 87 -11.1082 2.00000 88 -11.1030 2.00000 89 -11.0825 2.00000 90 -11.0773 2.00000 91 -11.0769 2.00000 92 -11.0751 2.00000 93 -11.0598 2.00000 94 -11.0595 2.00000 95 -9.4813 2.00000 96 -9.2947 2.00000 97 -9.2795 2.00000 98 -9.1290 2.00000 99 -9.1104 2.00000 100 -8.9315 2.00000 101 -8.9034 2.00000 102 -8.6664 2.00000 103 -7.9871 2.00000 104 -7.8422 2.00000 105 -7.7812 2.00000 106 -7.7204 2.00000 107 -7.6501 2.00000 108 -7.6176 2.00000 109 -7.6160 2.00000 110 -7.5272 2.00000 111 -7.4786 2.00000 112 -7.4785 2.00000 113 -7.4495 2.00000 114 -7.4368 2.00000 115 -7.4094 2.00000 116 -7.4064 2.00000 117 -7.3578 2.00000 118 -7.3379 2.00000 119 -7.3341 2.00000 120 -7.2989 2.00000 121 -7.2655 2.00000 122 -7.2549 2.00000 123 -7.2212 2.00000 124 -7.1244 2.00000 125 -7.0357 2.00000 126 -7.0178 2.00000 127 -6.9939 2.00000 128 -6.9069 2.00000 129 -6.8078 2.00000 130 -6.7916 2.00000 131 -6.6572 2.00000 132 -6.6471 2.00000 133 -6.6076 2.00000 134 -6.5969 2.00000 135 -6.5658 2.00000 136 -6.5029 2.00000 137 -6.4426 2.00000 138 -6.4277 2.00000 139 -6.3495 2.00000 140 -6.2655 2.00000 141 -6.2468 2.00000 142 -6.2347 2.00000 143 -6.1083 2.00000 144 -6.0895 2.00000 145 -6.0001 2.00000 146 -5.9601 2.00000 147 -5.7651 2.00000 148 -5.7604 2.00000 149 -5.3351 2.00000 150 -5.2481 2.00000 151 -5.1026 2.00000 152 -4.9971 2.00000 153 -4.9146 2.00000 154 -4.8992 2.00000 155 -4.8279 2.00000 156 -4.7903 2.00000 157 -4.7601 2.00000 158 -4.6872 2.00000 159 -4.5773 2.00000 160 -4.5263 2.00000 161 -4.4923 2.00000 162 -4.3895 2.00000 163 -4.3752 2.00000 164 -4.3701 2.00000 165 -4.3643 2.00000 166 -4.3526 2.00000 167 -4.2096 2.00000 168 -4.1881 2.00000 169 -3.8094 2.00000 170 -3.7431 2.00000 171 -3.7295 2.00000 172 -3.6750 2.00000 173 -3.6368 2.00000 174 -3.6012 2.00000 175 -3.5303 2.00000 176 -3.5206 2.00000 177 -3.5152 2.00000 178 -3.4494 2.00000 179 -3.4210 2.00000 180 -3.4065 2.00000 181 -3.3468 2.00000 182 -3.2944 2.00000 183 -3.2749 2.00000 184 -3.2569 2.00000 185 -3.2363 2.00000 186 -3.1871 2.00000 187 -3.1815 2.00000 188 -3.1735 2.00000 189 -3.1418 2.00000 190 -3.1198 2.00000 191 -3.0655 2.00000 192 -3.0007 2.00000 193 -2.9664 2.00000 194 -2.9624 2.00000 195 -2.8936 2.00000 196 -2.8900 2.00000 197 -2.8891 2.00000 198 -2.8512 2.00000 199 -2.8072 2.00000 200 -2.7818 2.00000 201 -2.7519 2.00000 202 -2.7155 2.00000 203 -2.6319 2.00000 204 -2.6103 2.00000 205 -2.6033 2.00000 206 -2.5982 2.00000 207 -2.5950 2.00000 208 -2.5223 2.00000 209 -2.4408 2.00000 210 -2.3907 2.00000 211 -2.3069 2.00000 212 -2.2528 2.00000 213 -2.2294 2.00000 214 -2.2019 2.00000 215 -2.1945 2.00000 216 -2.1751 2.00000 217 -2.1697 2.00000 218 -2.1216 2.00000 219 -2.0572 2.00000 220 -2.0131 2.00000 221 -1.9971 2.00000 222 -1.9018 2.00000 223 -1.8868 2.00000 224 -1.8515 2.00000 225 -1.7657 2.00000 226 -1.7452 2.00000 227 -1.7406 2.00000 228 -1.6857 2.00000 229 -1.5619 2.00000 230 -1.5442 2.00000 231 -1.5111 2.00000 232 -1.5034 2.00000 233 -1.4951 2.00000 234 -1.4394 2.00000 235 -1.3670 2.00000 236 -1.3658 2.00000 237 -1.3070 2.00000 238 -1.2464 2.00000 239 -1.2361 2.00000 240 -1.2278 2.00000 241 -1.2226 2.00000 242 -1.1753 2.00000 243 -1.1692 2.00000 244 -1.1523 2.00000 245 -1.1446 2.00000 246 -1.1196 2.00000 247 -1.0841 2.00000 248 -1.0752 2.00000 249 -1.0552 2.00000 250 -1.0523 2.00000 251 -1.0403 2.00000 252 -1.0146 2.00000 253 -0.9936 2.00000 254 -0.9548 2.00000 255 -0.9447 2.00000 256 -0.9425 2.00000 257 -0.9316 2.00000 258 -0.9257 2.00000 259 -0.9149 2.00000 260 -0.8906 2.00000 261 -0.8648 2.00000 262 -0.8442 2.00000 263 -0.8352 2.00000 264 -0.8186 2.00000 265 -0.8163 2.00000 266 -0.7688 2.00000 267 -0.7654 2.00000 268 -0.7464 2.00000 269 -0.7417 2.00000 270 -0.7109 2.00000 271 -0.7026 2.00000 272 -0.6633 2.00000 273 -0.6546 2.00000 274 -0.6435 2.00000 275 -0.6013 2.00000 276 -0.5717 2.00000 277 -0.5586 2.00000 278 -0.5275 2.00000 279 -0.3310 2.00000 280 -0.3252 2.00000 281 5.2712 0.00000 282 5.4204 0.00000 283 5.4453 0.00000 284 6.0118 0.00000 285 6.6322 0.00000 286 6.6537 0.00000 287 6.8462 0.00000 288 6.9563 0.00000 289 7.0227 0.00000 290 7.0688 0.00000 291 7.0756 0.00000 292 7.1746 0.00000 293 7.2916 0.00000 294 7.2921 0.00000 295 7.3694 0.00000 296 7.3758 0.00000 297 7.3803 0.00000 298 7.4456 0.00000 299 7.4521 0.00000 300 7.5538 0.00000 301 7.5731 0.00000 302 7.7311 0.00000 303 7.7688 0.00000 304 7.7924 0.00000 305 7.7955 0.00000 306 7.8299 0.00000 307 7.8513 0.00000 308 7.8667 0.00000 309 7.9248 0.00000 310 7.9672 0.00000 311 7.9782 0.00000 312 7.9913 0.00000 313 8.0466 0.00000 314 8.0499 0.00000 315 8.0768 0.00000 316 8.0795 0.00000 317 8.1344 0.00000 318 8.1391 0.00000 319 8.1536 0.00000 320 8.1817 0.00000 321 8.2509 0.00000 322 8.3195 0.00000 323 8.3882 0.00000 324 8.4080 0.00000 325 8.4434 0.00000 326 8.4744 0.00000 327 8.4860 0.00000 328 8.5062 0.00000 329 8.5177 0.00000 330 8.5484 0.00000 331 8.6424 0.00000 332 8.6457 0.00000 333 8.6731 0.00000 334 8.6971 0.00000 335 8.7226 0.00000 336 8.7637 0.00000 337 8.7675 0.00000 338 8.7933 0.00000 339 8.8428 0.00000 340 8.8723 0.00000 341 8.8804 0.00000 342 8.8896 0.00000 343 8.9194 0.00000 344 9.0050 0.00000 345 9.0241 0.00000 346 9.0411 0.00000 347 9.1050 0.00000 348 9.1480 0.00000 349 9.1513 0.00000 350 9.1556 0.00000 351 9.1830 0.00000 352 9.2179 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0594 2.00000 2 -28.0594 2.00000 3 -27.7302 2.00000 4 -27.7301 2.00000 5 -27.5881 2.00000 6 -27.5881 2.00000 7 -27.5796 2.00000 8 -27.5795 2.00000 9 -23.4549 2.00000 10 -23.4447 2.00000 11 -23.3976 2.00000 12 -23.3936 2.00000 13 -23.1829 2.00000 14 -23.1777 2.00000 15 -23.1151 2.00000 16 -23.1105 2.00000 17 -19.9211 2.00000 18 -19.8652 2.00000 19 -19.8561 2.00000 20 -19.7663 2.00000 21 -19.7387 2.00000 22 -19.7295 2.00000 23 -19.7258 2.00000 24 -19.6948 2.00000 25 -19.6541 2.00000 26 -19.6457 2.00000 27 -19.6421 2.00000 28 -19.6258 2.00000 29 -19.6086 2.00000 30 -19.5865 2.00000 31 -19.5190 2.00000 32 -19.5137 2.00000 33 -19.5044 2.00000 34 -19.5010 2.00000 35 -19.4669 2.00000 36 -19.4626 2.00000 37 -19.2925 2.00000 38 -19.2648 2.00000 39 -19.2358 2.00000 40 -19.2244 2.00000 41 -19.1961 2.00000 42 -19.1914 2.00000 43 -19.1877 2.00000 44 -19.1696 2.00000 45 -19.1682 2.00000 46 -19.1385 2.00000 47 -19.1042 2.00000 48 -19.0954 2.00000 49 -19.0589 2.00000 50 -19.0518 2.00000 51 -19.0054 2.00000 52 -18.9793 2.00000 53 -18.9782 2.00000 54 -18.9710 2.00000 55 -18.9160 2.00000 56 -18.9094 2.00000 57 -18.9076 2.00000 58 -18.9028 2.00000 59 -18.8962 2.00000 60 -18.8790 2.00000 61 -18.8385 2.00000 62 -18.8092 2.00000 63 -13.4016 2.00000 64 -13.4011 2.00000 65 -12.8601 2.00000 66 -12.8553 2.00000 67 -12.7997 2.00000 68 -12.7983 2.00000 69 -12.6839 2.00000 70 -12.6770 2.00000 71 -11.5748 2.00000 72 -11.5741 2.00000 73 -11.5640 2.00000 74 -11.5621 2.00000 75 -11.5327 2.00000 76 -11.5321 2.00000 77 -11.2571 2.00000 78 -11.2561 2.00000 79 -11.2392 2.00000 80 -11.2340 2.00000 81 -11.2244 2.00000 82 -11.2235 2.00000 83 -11.1841 2.00000 84 -11.1756 2.00000 85 -11.1377 2.00000 86 -11.1321 2.00000 87 -11.1079 2.00000 88 -11.1030 2.00000 89 -11.0811 2.00000 90 -11.0775 2.00000 91 -11.0771 2.00000 92 -11.0758 2.00000 93 -11.0598 2.00000 94 -11.0585 2.00000 95 -9.4172 2.00000 96 -9.2425 2.00000 97 -9.2237 2.00000 98 -9.1828 2.00000 99 -9.0450 2.00000 100 -8.9827 2.00000 101 -8.9506 2.00000 102 -8.7960 2.00000 103 -7.9605 2.00000 104 -7.8920 2.00000 105 -7.8683 2.00000 106 -7.6962 2.00000 107 -7.6947 2.00000 108 -7.6329 2.00000 109 -7.5682 2.00000 110 -7.5140 2.00000 111 -7.5113 2.00000 112 -7.4675 2.00000 113 -7.4499 2.00000 114 -7.4399 2.00000 115 -7.4379 2.00000 116 -7.3973 2.00000 117 -7.3599 2.00000 118 -7.3558 2.00000 119 -7.3154 2.00000 120 -7.2734 2.00000 121 -7.2381 2.00000 122 -7.2176 2.00000 123 -7.1915 2.00000 124 -7.1273 2.00000 125 -7.0950 2.00000 126 -6.9835 2.00000 127 -6.9155 2.00000 128 -6.9125 2.00000 129 -6.7839 2.00000 130 -6.7333 2.00000 131 -6.6997 2.00000 132 -6.6647 2.00000 133 -6.6051 2.00000 134 -6.5865 2.00000 135 -6.5694 2.00000 136 -6.4953 2.00000 137 -6.3918 2.00000 138 -6.3642 2.00000 139 -6.3542 2.00000 140 -6.3079 2.00000 141 -6.2976 2.00000 142 -6.1849 2.00000 143 -6.1616 2.00000 144 -6.1347 2.00000 145 -5.9886 2.00000 146 -5.9685 2.00000 147 -5.7735 2.00000 148 -5.7353 2.00000 149 -5.3198 2.00000 150 -5.2567 2.00000 151 -5.0311 2.00000 152 -5.0134 2.00000 153 -4.9411 2.00000 154 -4.8889 2.00000 155 -4.8150 2.00000 156 -4.8142 2.00000 157 -4.7856 2.00000 158 -4.6660 2.00000 159 -4.5364 2.00000 160 -4.4976 2.00000 161 -4.4958 2.00000 162 -4.4423 2.00000 163 -4.4418 2.00000 164 -4.3977 2.00000 165 -4.3518 2.00000 166 -4.3398 2.00000 167 -4.2636 2.00000 168 -4.2408 2.00000 169 -3.7906 2.00000 170 -3.7667 2.00000 171 -3.7409 2.00000 172 -3.6350 2.00000 173 -3.6256 2.00000 174 -3.5641 2.00000 175 -3.4882 2.00000 176 -3.4416 2.00000 177 -3.4184 2.00000 178 -3.3863 2.00000 179 -3.3711 2.00000 180 -3.3510 2.00000 181 -3.3417 2.00000 182 -3.2629 2.00000 183 -3.2585 2.00000 184 -3.2366 2.00000 185 -3.2002 2.00000 186 -3.1853 2.00000 187 -3.1819 2.00000 188 -3.1546 2.00000 189 -3.1533 2.00000 190 -3.1123 2.00000 191 -3.1083 2.00000 192 -3.0915 2.00000 193 -3.0115 2.00000 194 -2.9835 2.00000 195 -2.9814 2.00000 196 -2.9087 2.00000 197 -2.8950 2.00000 198 -2.8828 2.00000 199 -2.8709 2.00000 200 -2.8062 2.00000 201 -2.7645 2.00000 202 -2.6882 2.00000 203 -2.6616 2.00000 204 -2.6575 2.00000 205 -2.6514 2.00000 206 -2.6407 2.00000 207 -2.5909 2.00000 208 -2.5715 2.00000 209 -2.4132 2.00000 210 -2.3957 2.00000 211 -2.3011 2.00000 212 -2.2368 2.00000 213 -2.2354 2.00000 214 -2.2123 2.00000 215 -2.1971 2.00000 216 -2.1793 2.00000 217 -2.1434 2.00000 218 -2.0619 2.00000 219 -1.9966 2.00000 220 -1.9800 2.00000 221 -1.9397 2.00000 222 -1.8909 2.00000 223 -1.8830 2.00000 224 -1.8746 2.00000 225 -1.7399 2.00000 226 -1.7288 2.00000 227 -1.7261 2.00000 228 -1.7206 2.00000 229 -1.5394 2.00000 230 -1.5305 2.00000 231 -1.5135 2.00000 232 -1.5074 2.00000 233 -1.5045 2.00000 234 -1.4559 2.00000 235 -1.3984 2.00000 236 -1.3847 2.00000 237 -1.3005 2.00000 238 -1.2731 2.00000 239 -1.2318 2.00000 240 -1.2015 2.00000 241 -1.1977 2.00000 242 -1.1662 2.00000 243 -1.1572 2.00000 244 -1.1563 2.00000 245 -1.1454 2.00000 246 -1.1283 2.00000 247 -1.1012 2.00000 248 -1.0663 2.00000 249 -1.0631 2.00000 250 -1.0304 2.00000 251 -1.0067 2.00000 252 -0.9909 2.00000 253 -0.9864 2.00000 254 -0.9672 2.00000 255 -0.9599 2.00000 256 -0.9431 2.00000 257 -0.9406 2.00000 258 -0.9324 2.00000 259 -0.9186 2.00000 260 -0.8950 2.00000 261 -0.8940 2.00000 262 -0.8676 2.00000 263 -0.8406 2.00000 264 -0.8393 2.00000 265 -0.8336 2.00000 266 -0.7880 2.00000 267 -0.7504 2.00000 268 -0.7413 2.00000 269 -0.7358 2.00000 270 -0.7339 2.00000 271 -0.7235 2.00000 272 -0.6823 2.00000 273 -0.6543 2.00000 274 -0.6380 2.00000 275 -0.6253 2.00000 276 -0.5847 2.00000 277 -0.5714 2.00000 278 -0.5328 2.00000 279 -0.3319 2.00000 280 -0.3089 2.00000 281 5.2934 0.00000 282 5.4629 0.00000 283 6.2442 0.00000 284 6.2692 0.00000 285 6.3848 0.00000 286 6.5132 0.00000 287 6.6855 0.00000 288 6.7980 0.00000 289 6.8181 0.00000 290 6.8671 0.00000 291 7.0042 0.00000 292 7.0494 0.00000 293 7.0729 0.00000 294 7.1730 0.00000 295 7.2555 0.00000 296 7.2906 0.00000 297 7.3010 0.00000 298 7.3652 0.00000 299 7.3900 0.00000 300 7.5326 0.00000 301 7.6235 0.00000 302 7.6317 0.00000 303 7.7015 0.00000 304 7.7763 0.00000 305 7.7895 0.00000 306 7.7990 0.00000 307 7.8585 0.00000 308 7.9303 0.00000 309 7.9850 0.00000 310 7.9940 0.00000 311 8.0315 0.00000 312 8.0476 0.00000 313 8.0783 0.00000 314 8.0784 0.00000 315 8.1068 0.00000 316 8.1967 0.00000 317 8.2028 0.00000 318 8.2515 0.00000 319 8.2633 0.00000 320 8.2902 0.00000 321 8.3123 0.00000 322 8.3223 0.00000 323 8.4285 0.00000 324 8.4396 0.00000 325 8.4606 0.00000 326 8.4620 0.00000 327 8.4828 0.00000 328 8.5840 0.00000 329 8.6044 0.00000 330 8.6144 0.00000 331 8.6555 0.00000 332 8.6865 0.00000 333 8.7508 0.00000 334 8.7527 0.00000 335 8.7927 0.00000 336 8.8062 0.00000 337 8.8189 0.00000 338 8.8379 0.00000 339 8.8467 0.00000 340 8.8965 0.00000 341 8.9188 0.00000 342 8.9339 0.00000 343 8.9403 0.00000 344 8.9444 0.00000 345 9.0132 0.00000 346 9.0552 0.00000 347 9.0600 0.00000 348 9.0697 0.00000 349 9.1073 0.00000 350 9.1363 0.00000 351 9.1828 0.00000 352 9.2161 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0594 2.00000 2 -28.0594 2.00000 3 -27.7302 2.00000 4 -27.7302 2.00000 5 -27.5881 2.00000 6 -27.5881 2.00000 7 -27.5795 2.00000 8 -27.5795 2.00000 9 -23.4542 2.00000 10 -23.4456 2.00000 11 -23.3985 2.00000 12 -23.3927 2.00000 13 -23.1836 2.00000 14 -23.1771 2.00000 15 -23.1145 2.00000 16 -23.1111 2.00000 17 -19.9211 2.00000 18 -19.8653 2.00000 19 -19.8562 2.00000 20 -19.7681 2.00000 21 -19.7350 2.00000 22 -19.7299 2.00000 23 -19.7214 2.00000 24 -19.6988 2.00000 25 -19.6571 2.00000 26 -19.6484 2.00000 27 -19.6447 2.00000 28 -19.6252 2.00000 29 -19.6026 2.00000 30 -19.5884 2.00000 31 -19.5201 2.00000 32 -19.5138 2.00000 33 -19.5029 2.00000 34 -19.5019 2.00000 35 -19.4648 2.00000 36 -19.4640 2.00000 37 -19.2899 2.00000 38 -19.2660 2.00000 39 -19.2364 2.00000 40 -19.2261 2.00000 41 -19.1953 2.00000 42 -19.1928 2.00000 43 -19.1919 2.00000 44 -19.1702 2.00000 45 -19.1698 2.00000 46 -19.1356 2.00000 47 -19.0992 2.00000 48 -19.0858 2.00000 49 -19.0644 2.00000 50 -19.0567 2.00000 51 -19.0068 2.00000 52 -18.9798 2.00000 53 -18.9766 2.00000 54 -18.9714 2.00000 55 -18.9170 2.00000 56 -18.9090 2.00000 57 -18.9054 2.00000 58 -18.9039 2.00000 59 -18.8973 2.00000 60 -18.8786 2.00000 61 -18.8381 2.00000 62 -18.8098 2.00000 63 -13.4015 2.00000 64 -13.4012 2.00000 65 -12.8580 2.00000 66 -12.8574 2.00000 67 -12.7991 2.00000 68 -12.7990 2.00000 69 -12.6803 2.00000 70 -12.6802 2.00000 71 -11.5746 2.00000 72 -11.5744 2.00000 73 -11.5633 2.00000 74 -11.5627 2.00000 75 -11.5325 2.00000 76 -11.5322 2.00000 77 -11.2567 2.00000 78 -11.2565 2.00000 79 -11.2376 2.00000 80 -11.2370 2.00000 81 -11.2238 2.00000 82 -11.2232 2.00000 83 -11.1799 2.00000 84 -11.1798 2.00000 85 -11.1350 2.00000 86 -11.1349 2.00000 87 -11.1053 2.00000 88 -11.1053 2.00000 89 -11.0799 2.00000 90 -11.0797 2.00000 91 -11.0760 2.00000 92 -11.0760 2.00000 93 -11.0592 2.00000 94 -11.0591 2.00000 95 -9.4203 2.00000 96 -9.2388 2.00000 97 -9.2186 2.00000 98 -9.1761 2.00000 99 -9.0460 2.00000 100 -8.9962 2.00000 101 -8.9544 2.00000 102 -8.7899 2.00000 103 -7.9609 2.00000 104 -7.8892 2.00000 105 -7.8698 2.00000 106 -7.7046 2.00000 107 -7.6949 2.00000 108 -7.6006 2.00000 109 -7.5725 2.00000 110 -7.5719 2.00000 111 -7.5085 2.00000 112 -7.4672 2.00000 113 -7.4462 2.00000 114 -7.4264 2.00000 115 -7.4079 2.00000 116 -7.3937 2.00000 117 -7.3770 2.00000 118 -7.3450 2.00000 119 -7.3124 2.00000 120 -7.2662 2.00000 121 -7.2423 2.00000 122 -7.2141 2.00000 123 -7.1947 2.00000 124 -7.1295 2.00000 125 -7.1145 2.00000 126 -6.9764 2.00000 127 -6.9148 2.00000 128 -6.8985 2.00000 129 -6.7784 2.00000 130 -6.7547 2.00000 131 -6.7168 2.00000 132 -6.6762 2.00000 133 -6.5975 2.00000 134 -6.5771 2.00000 135 -6.5699 2.00000 136 -6.5091 2.00000 137 -6.3730 2.00000 138 -6.3685 2.00000 139 -6.3215 2.00000 140 -6.3191 2.00000 141 -6.3022 2.00000 142 -6.1861 2.00000 143 -6.1559 2.00000 144 -6.1484 2.00000 145 -5.9821 2.00000 146 -5.9741 2.00000 147 -5.7606 2.00000 148 -5.7479 2.00000 149 -5.2965 2.00000 150 -5.2710 2.00000 151 -5.0525 2.00000 152 -5.0068 2.00000 153 -4.9143 2.00000 154 -4.8894 2.00000 155 -4.8519 2.00000 156 -4.8143 2.00000 157 -4.7311 2.00000 158 -4.7195 2.00000 159 -4.5103 2.00000 160 -4.5051 2.00000 161 -4.4831 2.00000 162 -4.4563 2.00000 163 -4.4157 2.00000 164 -4.4075 2.00000 165 -4.3704 2.00000 166 -4.3547 2.00000 167 -4.2619 2.00000 168 -4.2410 2.00000 169 -3.8016 2.00000 170 -3.7675 2.00000 171 -3.7229 2.00000 172 -3.6379 2.00000 173 -3.6144 2.00000 174 -3.5713 2.00000 175 -3.4950 2.00000 176 -3.4360 2.00000 177 -3.4050 2.00000 178 -3.3900 2.00000 179 -3.3645 2.00000 180 -3.3607 2.00000 181 -3.3506 2.00000 182 -3.2700 2.00000 183 -3.2588 2.00000 184 -3.2363 2.00000 185 -3.2048 2.00000 186 -3.1886 2.00000 187 -3.1816 2.00000 188 -3.1556 2.00000 189 -3.1308 2.00000 190 -3.1161 2.00000 191 -3.1089 2.00000 192 -3.0757 2.00000 193 -3.0258 2.00000 194 -2.9681 2.00000 195 -2.9499 2.00000 196 -2.9395 2.00000 197 -2.8821 2.00000 198 -2.8599 2.00000 199 -2.8369 2.00000 200 -2.8083 2.00000 201 -2.7738 2.00000 202 -2.7651 2.00000 203 -2.6770 2.00000 204 -2.6625 2.00000 205 -2.6315 2.00000 206 -2.6117 2.00000 207 -2.5970 2.00000 208 -2.5923 2.00000 209 -2.4083 2.00000 210 -2.3819 2.00000 211 -2.2884 2.00000 212 -2.2543 2.00000 213 -2.2264 2.00000 214 -2.2133 2.00000 215 -2.1913 2.00000 216 -2.1634 2.00000 217 -2.1624 2.00000 218 -2.0702 2.00000 219 -1.9988 2.00000 220 -1.9833 2.00000 221 -1.9357 2.00000 222 -1.9106 2.00000 223 -1.8817 2.00000 224 -1.8645 2.00000 225 -1.7453 2.00000 226 -1.7366 2.00000 227 -1.7314 2.00000 228 -1.7256 2.00000 229 -1.5315 2.00000 230 -1.5273 2.00000 231 -1.5255 2.00000 232 -1.5024 2.00000 233 -1.4761 2.00000 234 -1.4610 2.00000 235 -1.4055 2.00000 236 -1.3673 2.00000 237 -1.2972 2.00000 238 -1.2919 2.00000 239 -1.2228 2.00000 240 -1.2046 2.00000 241 -1.1848 2.00000 242 -1.1806 2.00000 243 -1.1707 2.00000 244 -1.1524 2.00000 245 -1.1460 2.00000 246 -1.1375 2.00000 247 -1.1042 2.00000 248 -1.0577 2.00000 249 -1.0418 2.00000 250 -1.0346 2.00000 251 -1.0237 2.00000 252 -1.0037 2.00000 253 -0.9941 2.00000 254 -0.9775 2.00000 255 -0.9618 2.00000 256 -0.9605 2.00000 257 -0.9578 2.00000 258 -0.8953 2.00000 259 -0.8942 2.00000 260 -0.8871 2.00000 261 -0.8680 2.00000 262 -0.8675 2.00000 263 -0.8279 2.00000 264 -0.8273 2.00000 265 -0.8096 2.00000 266 -0.7995 2.00000 267 -0.7834 2.00000 268 -0.7617 2.00000 269 -0.7331 2.00000 270 -0.7302 2.00000 271 -0.7181 2.00000 272 -0.6916 2.00000 273 -0.6735 2.00000 274 -0.6401 2.00000 275 -0.6319 2.00000 276 -0.5681 2.00000 277 -0.5626 2.00000 278 -0.5290 2.00000 279 -0.3294 2.00000 280 -0.3248 2.00000 281 5.4698 0.00000 282 5.7131 0.00000 283 5.8224 0.00000 284 5.9031 0.00000 285 6.4400 0.00000 286 6.4665 0.00000 287 6.6554 0.00000 288 6.8158 0.00000 289 6.8269 0.00000 290 6.9446 0.00000 291 7.0432 0.00000 292 7.0750 0.00000 293 7.2055 0.00000 294 7.2573 0.00000 295 7.2663 0.00000 296 7.3181 0.00000 297 7.3686 0.00000 298 7.4543 0.00000 299 7.4965 0.00000 300 7.5627 0.00000 301 7.5961 0.00000 302 7.6180 0.00000 303 7.6309 0.00000 304 7.7727 0.00000 305 7.8213 0.00000 306 7.8514 0.00000 307 7.8636 0.00000 308 7.8967 0.00000 309 7.9366 0.00000 310 7.9627 0.00000 311 8.0146 0.00000 312 8.0463 0.00000 313 8.0688 0.00000 314 8.0779 0.00000 315 8.1380 0.00000 316 8.1713 0.00000 317 8.1813 0.00000 318 8.1953 0.00000 319 8.2152 0.00000 320 8.2460 0.00000 321 8.3566 0.00000 322 8.3804 0.00000 323 8.4080 0.00000 324 8.4151 0.00000 325 8.4222 0.00000 326 8.4684 0.00000 327 8.5151 0.00000 328 8.5322 0.00000 329 8.5351 0.00000 330 8.5446 0.00000 331 8.6289 0.00000 332 8.6662 0.00000 333 8.6822 0.00000 334 8.7274 0.00000 335 8.7503 0.00000 336 8.7863 0.00000 337 8.7962 0.00000 338 8.8105 0.00000 339 8.8394 0.00000 340 8.8965 0.00000 341 8.9174 0.00000 342 8.9796 0.00000 343 9.0201 0.00000 344 9.0363 0.00000 345 9.0442 0.00000 346 9.0891 0.00000 347 9.1160 0.00000 348 9.1291 0.00000 349 9.1483 0.00000 350 9.2094 0.00000 351 9.2206 0.00000 352 9.2379 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0594 2.00000 2 -28.0594 2.00000 3 -27.7302 2.00000 4 -27.7301 2.00000 5 -27.5881 2.00000 6 -27.5881 2.00000 7 -27.5796 2.00000 8 -27.5795 2.00000 9 -23.4533 2.00000 10 -23.4464 2.00000 11 -23.3995 2.00000 12 -23.3918 2.00000 13 -23.1842 2.00000 14 -23.1765 2.00000 15 -23.1139 2.00000 16 -23.1117 2.00000 17 -19.9217 2.00000 18 -19.8655 2.00000 19 -19.8557 2.00000 20 -19.7640 2.00000 21 -19.7341 2.00000 22 -19.7281 2.00000 23 -19.7265 2.00000 24 -19.7041 2.00000 25 -19.6603 2.00000 26 -19.6493 2.00000 27 -19.6293 2.00000 28 -19.6246 2.00000 29 -19.6104 2.00000 30 -19.5903 2.00000 31 -19.5205 2.00000 32 -19.5143 2.00000 33 -19.5020 2.00000 34 -19.5012 2.00000 35 -19.4651 2.00000 36 -19.4631 2.00000 37 -19.2871 2.00000 38 -19.2663 2.00000 39 -19.2372 2.00000 40 -19.2277 2.00000 41 -19.2014 2.00000 42 -19.1972 2.00000 43 -19.1858 2.00000 44 -19.1721 2.00000 45 -19.1706 2.00000 46 -19.1318 2.00000 47 -19.0883 2.00000 48 -19.0853 2.00000 49 -19.0656 2.00000 50 -19.0628 2.00000 51 -19.0070 2.00000 52 -18.9796 2.00000 53 -18.9772 2.00000 54 -18.9723 2.00000 55 -18.9179 2.00000 56 -18.9073 2.00000 57 -18.9054 2.00000 58 -18.9042 2.00000 59 -18.8980 2.00000 60 -18.8781 2.00000 61 -18.8376 2.00000 62 -18.8104 2.00000 63 -13.4018 2.00000 64 -13.4009 2.00000 65 -12.8594 2.00000 66 -12.8561 2.00000 67 -12.7989 2.00000 68 -12.7988 2.00000 69 -12.6838 2.00000 70 -12.6769 2.00000 71 -11.5746 2.00000 72 -11.5745 2.00000 73 -11.5646 2.00000 74 -11.5614 2.00000 75 -11.5325 2.00000 76 -11.5322 2.00000 77 -11.2572 2.00000 78 -11.2560 2.00000 79 -11.2387 2.00000 80 -11.2349 2.00000 81 -11.2243 2.00000 82 -11.2239 2.00000 83 -11.1848 2.00000 84 -11.1747 2.00000 85 -11.1371 2.00000 86 -11.1334 2.00000 87 -11.1083 2.00000 88 -11.1026 2.00000 89 -11.0813 2.00000 90 -11.0773 2.00000 91 -11.0769 2.00000 92 -11.0762 2.00000 93 -11.0597 2.00000 94 -11.0585 2.00000 95 -9.4228 2.00000 96 -9.2363 2.00000 97 -9.2154 2.00000 98 -9.1629 2.00000 99 -9.0539 2.00000 100 -9.0029 2.00000 101 -8.9613 2.00000 102 -8.7843 2.00000 103 -7.9623 2.00000 104 -7.8874 2.00000 105 -7.8708 2.00000 106 -7.7155 2.00000 107 -7.6839 2.00000 108 -7.6040 2.00000 109 -7.5764 2.00000 110 -7.5684 2.00000 111 -7.5223 2.00000 112 -7.4360 2.00000 113 -7.4341 2.00000 114 -7.4255 2.00000 115 -7.4187 2.00000 116 -7.4166 2.00000 117 -7.3551 2.00000 118 -7.3273 2.00000 119 -7.3187 2.00000 120 -7.2900 2.00000 121 -7.2368 2.00000 122 -7.2245 2.00000 123 -7.1881 2.00000 124 -7.1534 2.00000 125 -7.0977 2.00000 126 -6.9710 2.00000 127 -6.9009 2.00000 128 -6.8757 2.00000 129 -6.7971 2.00000 130 -6.7825 2.00000 131 -6.7121 2.00000 132 -6.6618 2.00000 133 -6.6316 2.00000 134 -6.6145 2.00000 135 -6.5395 2.00000 136 -6.4923 2.00000 137 -6.3668 2.00000 138 -6.3458 2.00000 139 -6.3285 2.00000 140 -6.3240 2.00000 141 -6.3017 2.00000 142 -6.1843 2.00000 143 -6.1773 2.00000 144 -6.1334 2.00000 145 -5.9970 2.00000 146 -5.9555 2.00000 147 -5.7618 2.00000 148 -5.7517 2.00000 149 -5.3202 2.00000 150 -5.2196 2.00000 151 -5.0765 2.00000 152 -5.0001 2.00000 153 -4.9128 2.00000 154 -4.8918 2.00000 155 -4.8770 2.00000 156 -4.8008 2.00000 157 -4.7780 2.00000 158 -4.6658 2.00000 159 -4.5012 2.00000 160 -4.5001 2.00000 161 -4.4872 2.00000 162 -4.4613 2.00000 163 -4.4374 2.00000 164 -4.3958 2.00000 165 -4.3747 2.00000 166 -4.3634 2.00000 167 -4.2528 2.00000 168 -4.2504 2.00000 169 -3.7964 2.00000 170 -3.7669 2.00000 171 -3.7413 2.00000 172 -3.6569 2.00000 173 -3.5801 2.00000 174 -3.5649 2.00000 175 -3.4795 2.00000 176 -3.4124 2.00000 177 -3.4009 2.00000 178 -3.3997 2.00000 179 -3.3858 2.00000 180 -3.3598 2.00000 181 -3.3370 2.00000 182 -3.2947 2.00000 183 -3.2714 2.00000 184 -3.2231 2.00000 185 -3.1903 2.00000 186 -3.1838 2.00000 187 -3.1706 2.00000 188 -3.1601 2.00000 189 -3.1259 2.00000 190 -3.1171 2.00000 191 -3.1096 2.00000 192 -3.0793 2.00000 193 -3.0121 2.00000 194 -2.9867 2.00000 195 -2.9812 2.00000 196 -2.9341 2.00000 197 -2.8899 2.00000 198 -2.8504 2.00000 199 -2.8347 2.00000 200 -2.7974 2.00000 201 -2.7732 2.00000 202 -2.7643 2.00000 203 -2.6735 2.00000 204 -2.6628 2.00000 205 -2.6359 2.00000 206 -2.6011 2.00000 207 -2.5971 2.00000 208 -2.5846 2.00000 209 -2.4412 2.00000 210 -2.3610 2.00000 211 -2.2714 2.00000 212 -2.2710 2.00000 213 -2.2309 2.00000 214 -2.1967 2.00000 215 -2.1956 2.00000 216 -2.1742 2.00000 217 -2.1626 2.00000 218 -2.0585 2.00000 219 -1.9999 2.00000 220 -1.9830 2.00000 221 -1.9303 2.00000 222 -1.9286 2.00000 223 -1.8841 2.00000 224 -1.8729 2.00000 225 -1.7638 2.00000 226 -1.7409 2.00000 227 -1.7277 2.00000 228 -1.7209 2.00000 229 -1.5325 2.00000 230 -1.5289 2.00000 231 -1.5184 2.00000 232 -1.5022 2.00000 233 -1.4624 2.00000 234 -1.4592 2.00000 235 -1.3953 2.00000 236 -1.3594 2.00000 237 -1.3009 2.00000 238 -1.2789 2.00000 239 -1.2471 2.00000 240 -1.2228 2.00000 241 -1.2025 2.00000 242 -1.1963 2.00000 243 -1.1746 2.00000 244 -1.1573 2.00000 245 -1.1491 2.00000 246 -1.1422 2.00000 247 -1.0775 2.00000 248 -1.0729 2.00000 249 -1.0539 2.00000 250 -1.0320 2.00000 251 -1.0218 2.00000 252 -0.9892 2.00000 253 -0.9871 2.00000 254 -0.9646 2.00000 255 -0.9376 2.00000 256 -0.9305 2.00000 257 -0.9293 2.00000 258 -0.9164 2.00000 259 -0.9019 2.00000 260 -0.8964 2.00000 261 -0.8664 2.00000 262 -0.8649 2.00000 263 -0.8589 2.00000 264 -0.8223 2.00000 265 -0.8070 2.00000 266 -0.8060 2.00000 267 -0.7640 2.00000 268 -0.7616 2.00000 269 -0.7455 2.00000 270 -0.7285 2.00000 271 -0.7200 2.00000 272 -0.6868 2.00000 273 -0.6672 2.00000 274 -0.6570 2.00000 275 -0.6377 2.00000 276 -0.5837 2.00000 277 -0.5532 2.00000 278 -0.5222 2.00000 279 -0.3321 2.00000 280 -0.3175 2.00000 281 5.5722 0.00000 282 5.7068 0.00000 283 6.0047 0.00000 284 6.0409 0.00000 285 6.0999 0.00000 286 6.1777 0.00000 287 6.4577 0.00000 288 6.6533 0.00000 289 7.0086 0.00000 290 7.0153 0.00000 291 7.1120 0.00000 292 7.1562 0.00000 293 7.1917 0.00000 294 7.3514 0.00000 295 7.3907 0.00000 296 7.4139 0.00000 297 7.4251 0.00000 298 7.4296 0.00000 299 7.4829 0.00000 300 7.5558 0.00000 301 7.5779 0.00000 302 7.7070 0.00000 303 7.7362 0.00000 304 7.7708 0.00000 305 7.8076 0.00000 306 7.8137 0.00000 307 7.8491 0.00000 308 7.8702 0.00000 309 7.9720 0.00000 310 8.0013 0.00000 311 8.0018 0.00000 312 8.0383 0.00000 313 8.0613 0.00000 314 8.0685 0.00000 315 8.0956 0.00000 316 8.1181 0.00000 317 8.2044 0.00000 318 8.2071 0.00000 319 8.2235 0.00000 320 8.2587 0.00000 321 8.2970 0.00000 322 8.3206 0.00000 323 8.3772 0.00000 324 8.3955 0.00000 325 8.4625 0.00000 326 8.4681 0.00000 327 8.4858 0.00000 328 8.5180 0.00000 329 8.5202 0.00000 330 8.5641 0.00000 331 8.5696 0.00000 332 8.6122 0.00000 333 8.6491 0.00000 334 8.7479 0.00000 335 8.7571 0.00000 336 8.7871 0.00000 337 8.8168 0.00000 338 8.8357 0.00000 339 8.8706 0.00000 340 8.8926 0.00000 341 8.9014 0.00000 342 8.9129 0.00000 343 8.9395 0.00000 344 9.0481 0.00000 345 9.0500 0.00000 346 9.1172 0.00000 347 9.1336 0.00000 348 9.1484 0.00000 349 9.2009 0.00000 350 9.2125 0.00000 351 9.2388 0.00000 352 9.2902 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.135 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.135 -2.150 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.744 0.000 0.000 -16.498 0.000 0.000 -0.000 -0.001 0.000 -16.748 0.002 0.000 -16.501 0.002 -0.002 -0.002 0.000 0.002 -16.747 0.000 0.002 -16.500 0.000 0.000 -16.498 0.000 0.000 -16.248 0.000 0.000 -0.000 -0.001 0.000 -16.501 0.002 0.000 -16.251 0.001 -0.002 -0.002 0.000 0.002 -16.500 0.000 0.001 -16.250 0.000 0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.008 -0.031 0.000 0.008 0.032 0.000 0.000 0.001 -0.001 0.001 -0.007 0.217 0.000 0.051 0.019 0.000 -0.046 -0.003 0.000 0.000 -0.001 -0.000 -0.001 0.000 0.000 3.412 0.000 0.000 -1.378 0.000 0.000 0.035 0.001 0.000 0.000 0.000 -0.008 0.051 0.000 3.164 0.026 0.000 -1.172 -0.013 0.000 0.000 0.026 -0.012 -0.002 -0.031 0.019 0.000 0.026 3.275 0.000 -0.013 -1.267 0.000 0.000 -0.018 -0.009 -0.008 0.000 0.000 -1.378 0.000 0.000 1.356 0.000 0.000 -0.027 -0.001 0.000 0.000 0.000 0.008 -0.046 0.000 -1.172 -0.013 0.000 1.190 -0.000 0.000 0.000 -0.021 0.013 0.001 0.032 -0.003 0.000 -0.013 -1.267 0.000 -0.000 1.270 0.000 0.000 0.014 0.008 0.010 0.000 0.000 0.035 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.026 -0.018 0.000 -0.021 0.014 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.012 -0.009 0.000 0.013 0.008 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.002 -0.008 0.000 0.001 0.010 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2995419 Edisp (eV): -12.72293 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.19916 1160.19916 1160.19916 Ewald -5481.83474 -8420.73098 -7166.67609 -0.00000 -0.00000 430.02715 Hartree 5779.87156 3851.88675 4378.38858 -0.00006 -0.00001 292.83089 E(xc) -2509.85057 -2514.63808 -2510.51819 0.00015 0.00003 1.29747 Local -8591.03178 -3943.17361 -5489.56969 0.00193 0.00002 -700.80837 n-local -688.30219 -697.47886 -687.13969 -0.01449 0.00011 -1.69894 augment 157.52864 171.13926 155.24381 -0.00234 -0.00007 -0.40876 Kinetic 10187.13535 10406.68136 10174.79001 0.06030 0.00250 -20.67716 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.73680 -15.14989 -13.73355 -0.00000 0.00000 0.39205 ------------------------------------------------------------------------------------- Total -0.02135 -1.26488 0.98436 0.00000 0.00000 0.95433 in kB -0.02298 -1.36166 1.05967 0.00000 0.00000 1.02735 external pressure = -0.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.31 direct lattice vectors reciprocal lattice vectors 19.799401883 0.000000000 -0.220504227 0.050561381 -0.062822017 0.004921047 9.899700942 7.958993146 -0.110252113 0.000000000 0.125644033 0.000000000 -0.920220572 0.000000000 9.454822930 0.001179186 0.000000000 0.105880895 length of vectors 19.800629713 12.702826700 9.499499068 0.080791558 0.125644033 0.105887461 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.118E+03 -.370E-05 0.484E+02 0.117E+03 0.987E-11 -.487E+02 0.719E+00 0.136E-19 0.233E+00 0.262E-02 -.195E-06 0.142E-02 0.118E+03 0.370E-05 -.484E+02 -.117E+03 -.948E-11 0.487E+02 -.719E+00 -.136E-19 -.233E+00 -.262E-02 0.195E-06 -.142E-02 -.140E+03 -.108E-04 0.707E+02 0.140E+03 0.758E-11 -.705E+02 0.384E+00 0.000E+00 -.239E+00 0.590E-02 0.336E-06 0.115E-02 0.140E+03 0.108E-04 -.707E+02 -.140E+03 0.156E-10 0.705E+02 -.384E+00 0.000E+00 0.239E+00 -.590E-02 -.336E-06 -.115E-02 -.284E+02 -.745E+02 -.620E+02 0.279E+02 0.741E+02 0.624E+02 0.402E+00 0.441E+00 -.394E+00 0.287E-02 0.114E-02 0.153E-02 0.284E+02 -.745E+02 0.620E+02 -.279E+02 0.741E+02 -.624E+02 -.402E+00 0.441E+00 0.394E+00 -.287E-02 0.114E-02 -.153E-02 0.284E+02 0.745E+02 0.620E+02 -.279E+02 -.741E+02 -.624E+02 -.402E+00 -.441E+00 0.394E+00 -.287E-02 -.114E-02 -.153E-02 -.284E+02 0.745E+02 -.620E+02 0.279E+02 -.741E+02 0.624E+02 0.402E+00 -.441E+00 -.394E+00 0.287E-02 -.114E-02 0.153E-02 -.814E-12 0.448E-13 -.226E-11 0.680E-12 -.632E-12 -.790E-12 -.278E-27 0.000E+00 0.404E-27 0.846E-12 0.900E-12 -.516E-13 0.431E-13 0.110E-12 0.295E-14 0.943E-12 0.905E-12 -.552E-13 0.101E-26 0.000E+00 0.000E+00 0.160E-12 -.104E-11 -.999E-12 -.660E-13 -.273E-13 -.492E-13 -.784E-12 -.297E-12 0.190E-12 -.151E-26 0.000E+00 0.000E+00 0.643E-12 0.907E-12 -.789E-13 -.393E-12 -.510E-12 0.177E-11 -.244E-12 -.222E-14 0.236E-13 0.202E-27 0.000E+00 0.000E+00 -.260E-12 -.159E-11 -.334E-12 0.374E+00 -.262E+01 0.963E-01 -.432E+00 0.274E+01 -.369E+00 0.871E-01 -.126E+00 0.264E+00 -.159E-04 0.143E-03 -.788E-03 -.374E+00 -.262E+01 -.963E-01 0.432E+00 0.274E+01 0.369E+00 -.871E-01 -.126E+00 -.264E+00 0.159E-04 0.143E-03 0.788E-03 -.374E+00 0.262E+01 -.963E-01 0.432E+00 -.274E+01 0.369E+00 -.871E-01 0.126E+00 -.264E+00 0.159E-04 -.143E-03 0.788E-03 0.374E+00 0.262E+01 0.963E-01 -.432E+00 -.274E+01 -.369E+00 0.871E-01 0.126E+00 0.264E+00 -.159E-04 -.143E-03 -.788E-03 -.463E+02 -.401E+01 -.768E+01 0.451E+02 0.206E+01 0.802E+01 0.112E+01 0.190E+01 -.440E+00 0.382E-02 0.175E-04 0.108E-02 0.463E+02 -.401E+01 0.768E+01 -.451E+02 0.206E+01 -.802E+01 -.112E+01 0.190E+01 0.440E+00 -.382E-02 0.176E-04 -.108E-02 0.463E+02 0.401E+01 0.768E+01 -.451E+02 -.206E+01 -.802E+01 -.112E+01 -.190E+01 0.440E+00 -.382E-02 -.175E-04 -.108E-02 -.463E+02 0.401E+01 -.768E+01 0.451E+02 -.206E+01 0.802E+01 0.112E+01 -.190E+01 -.440E+00 0.382E-02 -.176E-04 0.108E-02 0.557E+02 -.623E+01 0.751E+01 -.583E+02 0.781E+01 -.775E+01 0.269E+01 -.152E+01 0.244E+00 -.417E-02 0.965E-03 0.790E-03 -.557E+02 -.623E+01 -.751E+01 0.583E+02 0.781E+01 0.775E+01 -.269E+01 -.152E+01 -.244E+00 0.417E-02 0.965E-03 -.791E-03 -.557E+02 0.623E+01 -.751E+01 0.583E+02 -.781E+01 0.775E+01 -.269E+01 0.152E+01 -.244E+00 0.417E-02 -.965E-03 -.790E-03 0.557E+02 0.623E+01 0.751E+01 -.583E+02 -.781E+01 -.775E+01 0.269E+01 0.152E+01 0.244E+00 -.417E-02 -.965E-03 0.791E-03 -.874E+01 -.293E-05 -.516E+02 0.840E+01 -.985E-13 0.517E+02 0.400E+00 0.000E+00 -.778E-01 0.683E-02 0.140E-06 0.156E-02 0.874E+01 0.293E-05 0.516E+02 -.840E+01 0.294E-11 -.517E+02 -.400E+00 0.000E+00 0.778E-01 -.683E-02 -.140E-06 -.156E-02 0.297E+02 -.492E-05 0.591E+02 -.303E+02 -.401E-11 -.596E+02 0.623E+00 0.000E+00 0.573E+00 0.503E-02 0.186E-06 0.289E-02 -.297E+02 0.492E-05 -.591E+02 0.303E+02 0.275E-11 0.596E+02 -.623E+00 0.000E+00 -.573E+00 -.503E-02 -.186E-06 -.289E-02 0.238E+02 -.807E+02 0.316E+02 -.242E+02 0.809E+02 -.321E+02 0.414E+00 -.749E-01 0.362E+00 0.215E-02 0.170E-02 -.169E-02 -.238E+02 -.807E+02 -.316E+02 0.242E+02 0.809E+02 0.321E+02 -.414E+00 -.749E-01 -.362E+00 -.215E-02 0.170E-02 0.169E-02 -.238E+02 0.807E+02 -.316E+02 0.242E+02 -.809E+02 0.321E+02 -.414E+00 0.749E-01 -.362E+00 -.215E-02 -.170E-02 0.169E-02 0.238E+02 0.807E+02 0.316E+02 -.242E+02 -.809E+02 -.321E+02 0.414E+00 0.749E-01 0.362E+00 0.215E-02 -.170E-02 -.169E-02 0.167E+02 -.230E+03 0.995E+02 -.258E+02 0.265E+03 -.119E+03 0.917E+01 -.356E+02 0.200E+02 0.539E-02 -.191E-02 0.343E-02 -.167E+02 -.230E+03 -.995E+02 0.258E+02 0.265E+03 0.119E+03 -.917E+01 -.356E+02 -.200E+02 -.539E-02 -.191E-02 -.343E-02 -.167E+02 0.230E+03 -.995E+02 0.258E+02 -.265E+03 0.119E+03 -.917E+01 0.356E+02 -.200E+02 -.539E-02 0.191E-02 -.343E-02 0.167E+02 0.230E+03 0.995E+02 -.258E+02 -.265E+03 -.119E+03 0.917E+01 0.356E+02 0.200E+02 0.539E-02 0.191E-02 0.343E-02 0.117E+02 0.219E+03 0.108E+03 -.189E+02 -.255E+03 -.130E+03 0.721E+01 0.367E+02 0.222E+02 0.325E-02 -.161E-02 -.615E-03 -.117E+02 0.219E+03 -.108E+03 0.189E+02 -.255E+03 0.130E+03 -.721E+01 0.367E+02 -.222E+02 -.325E-02 -.161E-02 0.615E-03 -.117E+02 -.219E+03 -.108E+03 0.189E+02 0.255E+03 0.130E+03 -.721E+01 -.367E+02 -.222E+02 -.325E-02 0.161E-02 0.615E-03 0.117E+02 -.219E+03 0.108E+03 -.189E+02 0.255E+03 -.130E+03 0.721E+01 -.367E+02 0.222E+02 0.325E-02 0.161E-02 -.615E-03 0.457E+02 0.934E+01 -.227E+03 -.609E+02 -.113E+02 0.268E+03 0.153E+02 0.204E+01 -.409E+02 0.218E-02 -.101E-02 0.936E-03 -.457E+02 0.934E+01 0.227E+03 0.609E+02 -.113E+02 -.268E+03 -.153E+02 0.204E+01 0.409E+02 -.218E-02 -.101E-02 -.936E-03 -.457E+02 -.934E+01 0.227E+03 0.609E+02 0.113E+02 -.268E+03 -.153E+02 -.204E+01 0.409E+02 -.218E-02 0.101E-02 -.936E-03 0.457E+02 -.934E+01 -.227E+03 -.609E+02 0.113E+02 0.268E+03 0.153E+02 -.204E+01 -.409E+02 0.218E-02 0.101E-02 0.936E-03 -.572E+01 -.200E+03 0.103E+03 -.254E+01 0.234E+03 -.120E+03 0.832E+01 -.344E+02 0.175E+02 0.265E-02 0.462E-02 -.265E-02 0.572E+01 -.200E+03 -.103E+03 0.254E+01 0.234E+03 0.120E+03 -.832E+01 -.344E+02 -.175E+02 -.265E-02 0.462E-02 0.265E-02 0.572E+01 0.200E+03 -.103E+03 0.254E+01 -.234E+03 0.120E+03 -.832E+01 0.344E+02 -.175E+02 -.265E-02 -.462E-02 0.265E-02 -.572E+01 0.200E+03 0.103E+03 -.254E+01 -.234E+03 -.120E+03 0.832E+01 0.344E+02 0.175E+02 0.265E-02 -.462E-02 -.265E-02 0.350E+01 0.189E+03 0.110E+03 -.147E+02 -.221E+03 -.127E+03 0.113E+02 0.314E+02 0.170E+02 0.427E-02 0.726E-02 -.561E-03 -.350E+01 0.189E+03 -.110E+03 0.147E+02 -.221E+03 0.127E+03 -.113E+02 0.314E+02 -.170E+02 -.427E-02 0.725E-02 0.561E-03 -.350E+01 -.189E+03 -.110E+03 0.147E+02 0.221E+03 0.127E+03 -.113E+02 -.314E+02 -.170E+02 -.427E-02 -.726E-02 0.561E-03 0.350E+01 -.189E+03 0.110E+03 -.147E+02 0.221E+03 -.127E+03 0.113E+02 -.314E+02 0.170E+02 0.427E-02 -.725E-02 -.561E-03 0.219E+02 -.184E+02 -.218E+03 -.351E+02 0.197E+02 0.257E+03 0.133E+02 -.128E+01 -.391E+02 0.542E-02 -.208E-03 -.648E-02 -.219E+02 -.184E+02 0.218E+03 0.351E+02 0.197E+02 -.257E+03 -.133E+02 -.128E+01 0.391E+02 -.542E-02 -.208E-03 0.648E-02 -.219E+02 0.184E+02 0.218E+03 0.351E+02 -.197E+02 -.257E+03 -.133E+02 0.128E+01 0.391E+02 -.542E-02 0.208E-03 0.648E-02 0.219E+02 0.184E+02 -.218E+03 -.351E+02 -.197E+02 0.257E+03 0.133E+02 0.128E+01 -.391E+02 0.542E-02 0.208E-03 -.648E-02 -.237E+03 -.506E+02 -.205E+02 0.278E+03 0.571E+02 0.260E+02 -.404E+02 -.641E+01 -.554E+01 0.419E-02 0.211E-04 0.147E-02 0.237E+03 -.506E+02 0.205E+02 -.278E+03 0.571E+02 -.260E+02 0.404E+02 -.641E+01 0.554E+01 -.419E-02 0.213E-04 -.147E-02 0.237E+03 0.506E+02 0.205E+02 -.278E+03 -.571E+02 -.260E+02 0.404E+02 0.641E+01 0.554E+01 -.419E-02 -.211E-04 -.147E-02 -.237E+03 0.506E+02 -.205E+02 0.278E+03 -.571E+02 0.260E+02 -.404E+02 0.641E+01 -.554E+01 0.419E-02 -.213E-04 0.147E-02 -.278E+03 0.227E+02 0.108E-01 0.325E+03 -.254E+02 0.124E+01 -.473E+02 0.277E+01 -.130E+01 -.443E-02 0.216E-02 -.296E-02 0.278E+03 0.227E+02 -.107E-01 -.325E+03 -.254E+02 -.124E+01 0.473E+02 0.277E+01 0.130E+01 0.443E-02 0.217E-02 0.296E-02 0.278E+03 -.227E+02 -.108E-01 -.325E+03 0.254E+02 -.124E+01 0.473E+02 -.277E+01 0.130E+01 0.443E-02 -.216E-02 0.296E-02 -.278E+03 -.227E+02 0.107E-01 0.325E+03 0.254E+02 0.124E+01 -.473E+02 -.277E+01 -.130E+01 -.443E-02 -.217E-02 -.296E-02 -.138E+02 -.143E-06 -.114E+03 -.216E+01 0.323E-11 0.830E+02 0.159E+02 0.000E+00 0.304E+02 0.717E-02 -.200E-06 -.865E-03 0.138E+02 0.143E-06 0.114E+03 0.216E+01 0.165E-12 -.830E+02 -.159E+02 0.000E+00 -.304E+02 -.717E-02 0.200E-06 0.865E-03 -.521E+01 0.645E-06 -.104E+03 0.373E+01 0.121E-11 0.716E+02 0.154E+01 0.000E+00 0.329E+02 -.160E-03 -.211E-06 0.583E-02 0.521E+01 -.645E-06 0.104E+03 -.373E+01 -.565E-11 -.716E+02 -.154E+01 0.000E+00 -.329E+02 0.160E-03 0.211E-06 -.583E-02 0.277E+02 0.508E+02 -.457E+01 -.325E+02 -.189E+02 -.468E+01 0.481E+01 -.319E+02 0.927E+01 0.134E-02 0.502E-03 0.780E-03 -.277E+02 0.508E+02 0.457E+01 0.325E+02 -.189E+02 0.468E+01 -.481E+01 -.319E+02 -.927E+01 -.134E-02 0.502E-03 -.780E-03 -.277E+02 -.508E+02 0.457E+01 0.325E+02 0.189E+02 0.468E+01 -.481E+01 0.319E+02 -.927E+01 -.134E-02 -.502E-03 -.780E-03 0.277E+02 -.508E+02 -.457E+01 -.325E+02 0.189E+02 -.468E+01 0.481E+01 0.319E+02 0.927E+01 0.134E-02 -.502E-03 0.780E-03 0.241E+02 -.115E+03 0.137E+03 -.628E+02 0.112E+03 -.147E+03 0.387E+02 0.341E+01 0.108E+02 0.909E-03 -.150E-03 -.721E-02 -.241E+02 -.115E+03 -.137E+03 0.628E+02 0.112E+03 0.147E+03 -.387E+02 0.341E+01 -.108E+02 -.908E-03 -.150E-03 0.721E-02 -.241E+02 0.115E+03 -.137E+03 0.628E+02 -.112E+03 0.147E+03 -.387E+02 -.341E+01 -.108E+02 -.909E-03 0.150E-03 0.721E-02 0.241E+02 0.115E+03 0.137E+03 -.628E+02 -.112E+03 -.147E+03 0.387E+02 -.341E+01 0.108E+02 0.908E-03 0.150E-03 -.721E-02 0.169E+02 0.882E+02 0.113E+03 -.529E+02 -.738E+02 -.117E+03 0.362E+02 -.145E+02 0.440E+01 0.450E-02 0.320E-02 0.958E-02 -.169E+02 0.882E+02 -.113E+03 0.529E+02 -.738E+02 0.117E+03 -.362E+02 -.145E+02 -.440E+01 -.450E-02 0.320E-02 -.958E-02 -.169E+02 -.882E+02 -.113E+03 0.529E+02 0.738E+02 0.117E+03 -.362E+02 0.145E+02 -.440E+01 -.450E-02 -.320E-02 -.958E-02 0.169E+02 -.882E+02 0.113E+03 -.529E+02 0.738E+02 -.117E+03 0.362E+02 0.145E+02 0.440E+01 0.450E-02 -.320E-02 0.958E-02 -.225E+02 0.271E+02 -.272E+02 0.443E+02 -.500E+01 0.401E+02 -.218E+02 -.222E+02 -.130E+02 -.701E-03 0.445E-02 -.269E-02 0.225E+02 0.271E+02 0.272E+02 -.443E+02 -.500E+01 -.401E+02 0.218E+02 -.222E+02 0.130E+02 0.702E-03 0.445E-02 0.269E-02 0.225E+02 -.271E+02 0.272E+02 -.443E+02 0.500E+01 -.401E+02 0.218E+02 0.222E+02 0.130E+02 0.701E-03 -.445E-02 0.269E-02 -.225E+02 -.271E+02 -.272E+02 0.443E+02 0.500E+01 0.401E+02 -.218E+02 0.222E+02 -.130E+02 -.702E-03 -.445E-02 -.269E-02 0.441E+02 -.314E-05 -.469E+02 -.734E+02 0.285E-11 0.243E+02 0.293E+02 0.000E+00 0.224E+02 0.712E-03 -.221E-06 0.113E-02 -.441E+02 0.314E-05 0.469E+02 0.734E+02 -.254E-11 -.243E+02 -.293E+02 0.000E+00 -.224E+02 -.712E-03 0.221E-06 -.113E-02 -.740E+02 -.645E-05 -.288E+02 0.820E+02 0.431E-12 0.298E+02 -.789E+01 0.000E+00 -.794E+00 0.100E-02 0.646E-09 -.117E-03 0.740E+02 0.645E-05 0.288E+02 -.820E+02 0.222E-12 -.298E+02 0.789E+01 0.000E+00 0.794E+00 -.100E-02 -.648E-09 0.117E-03 0.258E+02 -.302E-06 -.941E+02 -.292E+02 0.136E-12 0.102E+03 0.345E+01 0.000E+00 -.780E+01 0.437E-03 -.287E-07 0.356E-03 -.258E+02 0.302E-06 0.941E+02 0.292E+02 0.113E-12 -.102E+03 -.345E+01 0.000E+00 0.780E+01 -.437E-03 0.287E-07 -.356E-03 -.518E+02 -.826E-06 -.431E+02 0.583E+02 0.142E-12 0.464E+02 -.662E+01 0.000E+00 -.329E+01 0.822E-03 -.427E-07 0.914E-03 0.518E+02 0.826E-06 0.431E+02 -.583E+02 -.630E-12 -.464E+02 0.662E+01 0.000E+00 0.329E+01 -.822E-03 0.427E-07 -.914E-03 0.524E+02 -.193E-06 -.837E+02 -.581E+02 -.184E-12 0.900E+02 0.576E+01 -.847E-21 -.617E+01 0.504E-04 -.714E-08 0.623E-03 -.524E+02 0.193E-06 0.837E+02 0.581E+02 -.906E-12 -.900E+02 -.576E+01 0.847E-21 0.617E+01 -.504E-04 0.714E-08 -.623E-03 -.338E+02 0.277E+02 -.489E+02 0.380E+02 -.297E+02 0.541E+02 -.421E+01 0.194E+01 -.520E+01 -.162E-04 0.513E-04 0.222E-03 0.338E+02 0.277E+02 0.489E+02 -.380E+02 -.297E+02 -.541E+02 0.421E+01 0.194E+01 0.520E+01 0.162E-04 0.513E-04 -.222E-03 0.338E+02 -.277E+02 0.489E+02 -.380E+02 0.297E+02 -.541E+02 0.421E+01 -.194E+01 0.520E+01 0.162E-04 -.513E-04 -.222E-03 -.338E+02 -.277E+02 -.489E+02 0.380E+02 0.297E+02 0.541E+02 -.421E+01 -.194E+01 -.520E+01 -.162E-04 -.513E-04 0.222E-03 0.407E+02 0.636E+02 0.209E+02 -.449E+02 -.695E+02 -.230E+02 0.413E+01 0.597E+01 0.216E+01 0.458E-03 0.650E-04 0.221E-03 -.407E+02 0.636E+02 -.209E+02 0.449E+02 -.695E+02 0.230E+02 -.413E+01 0.597E+01 -.216E+01 -.458E-03 0.650E-04 -.221E-03 -.407E+02 -.636E+02 -.209E+02 0.449E+02 0.695E+02 0.230E+02 -.413E+01 -.597E+01 -.216E+01 -.458E-03 -.650E-04 -.221E-03 0.407E+02 -.636E+02 0.209E+02 -.449E+02 0.695E+02 -.230E+02 0.413E+01 -.597E+01 0.216E+01 0.458E-03 -.650E-04 0.221E-03 -.569E+02 -.168E+02 0.557E+02 0.633E+02 0.159E+02 -.606E+02 -.636E+01 0.895E+00 0.488E+01 0.227E-03 0.251E-03 -.174E-03 0.569E+02 -.168E+02 -.557E+02 -.633E+02 0.159E+02 0.606E+02 0.636E+01 0.895E+00 -.488E+01 -.227E-03 0.251E-03 0.174E-03 0.569E+02 0.168E+02 -.557E+02 -.633E+02 -.159E+02 0.606E+02 0.636E+01 -.895E+00 -.488E+01 -.227E-03 -.251E-03 0.174E-03 -.569E+02 0.168E+02 0.557E+02 0.633E+02 -.159E+02 -.606E+02 -.636E+01 -.895E+00 0.488E+01 0.227E-03 -.251E-03 -.174E-03 -.332E+02 -.448E+02 -.231E+02 0.358E+02 0.481E+02 0.296E+02 -.276E+01 -.331E+01 -.655E+01 0.366E-03 0.144E-03 -.498E-03 0.332E+02 -.448E+02 0.231E+02 -.358E+02 0.481E+02 -.296E+02 0.276E+01 -.331E+01 0.655E+01 -.366E-03 0.144E-03 0.498E-03 0.332E+02 0.448E+02 0.231E+02 -.358E+02 -.481E+02 -.296E+02 0.276E+01 0.331E+01 0.655E+01 -.366E-03 -.144E-03 0.498E-03 -.332E+02 0.448E+02 -.231E+02 0.358E+02 -.481E+02 0.296E+02 -.276E+01 0.331E+01 -.655E+01 0.366E-03 -.144E-03 -.498E-03 -.535E+02 0.285E+02 0.624E+02 0.590E+02 -.295E+02 -.684E+02 -.558E+01 0.100E+01 0.607E+01 0.102E-02 -.485E-04 0.128E-03 0.535E+02 0.285E+02 -.624E+02 -.590E+02 -.295E+02 0.684E+02 0.558E+01 0.100E+01 -.607E+01 -.102E-02 -.485E-04 -.128E-03 0.535E+02 -.285E+02 -.624E+02 -.590E+02 0.295E+02 0.684E+02 0.558E+01 -.100E+01 -.607E+01 -.102E-02 0.485E-04 -.128E-03 -.535E+02 -.285E+02 0.624E+02 0.590E+02 0.295E+02 -.684E+02 -.558E+01 -.100E+01 0.607E+01 0.102E-02 0.485E-04 0.128E-03 -.284E+02 0.478E+02 -.237E+02 0.309E+02 -.516E+02 0.301E+02 -.241E+01 0.387E+01 -.642E+01 0.563E-03 0.216E-03 0.556E-03 0.284E+02 0.478E+02 0.237E+02 -.309E+02 -.516E+02 -.301E+02 0.241E+01 0.387E+01 0.642E+01 -.563E-03 0.216E-03 -.556E-03 0.284E+02 -.478E+02 0.237E+02 -.309E+02 0.516E+02 -.301E+02 0.241E+01 -.387E+01 0.642E+01 -.563E-03 -.216E-03 -.556E-03 -.284E+02 -.478E+02 -.237E+02 0.309E+02 0.516E+02 0.301E+02 -.241E+01 -.387E+01 -.642E+01 0.563E-03 -.216E-03 0.556E-03 -.459E+01 0.798E+02 0.257E+00 0.535E+01 -.875E+02 -.116E+01 -.785E+00 0.765E+01 0.936E+00 0.357E-03 -.371E-03 -.318E-03 0.459E+01 0.798E+02 -.257E+00 -.535E+01 -.875E+02 0.116E+01 0.785E+00 0.765E+01 -.936E+00 -.357E-03 -.371E-03 0.318E-03 0.459E+01 -.798E+02 -.257E+00 -.535E+01 0.875E+02 0.116E+01 0.785E+00 -.765E+01 -.936E+00 -.357E-03 0.371E-03 0.318E-03 -.459E+01 -.798E+02 0.257E+00 0.535E+01 0.875E+02 -.116E+01 -.785E+00 -.765E+01 0.936E+00 0.357E-03 0.371E-03 -.318E-03 0.468E+02 -.115E+02 0.190E+02 -.538E+02 0.134E+02 -.225E+02 0.697E+01 -.181E+01 0.348E+01 0.749E-03 0.535E-04 -.201E-03 -.468E+02 -.115E+02 -.190E+02 0.538E+02 0.134E+02 0.225E+02 -.697E+01 -.181E+01 -.348E+01 -.749E-03 0.535E-04 0.200E-03 -.468E+02 0.115E+02 -.190E+02 0.538E+02 -.134E+02 0.225E+02 -.697E+01 0.181E+01 -.348E+01 -.749E-03 -.535E-04 0.201E-03 0.468E+02 0.115E+02 0.190E+02 -.538E+02 -.134E+02 -.225E+02 0.697E+01 0.181E+01 0.348E+01 0.749E-03 -.535E-04 -.200E-03 -.581E+02 -.338E-05 0.155E+02 0.651E+02 0.786E-12 -.180E+02 -.709E+01 0.847E-21 0.241E+01 0.244E-03 -.334E-07 0.186E-03 0.581E+02 0.338E-05 -.155E+02 -.651E+02 -.270E-12 0.180E+02 0.709E+01 -.847E-21 -.241E+01 -.244E-03 0.334E-07 -.186E-03 0.117E+02 0.281E-08 -.780E+02 -.120E+02 0.520E-12 0.862E+02 0.168E+00 0.000E+00 -.811E+01 0.292E-03 -.121E-07 -.818E-04 -.117E+02 -.281E-08 0.780E+02 0.120E+02 -.740E-12 -.862E+02 -.168E+00 0.000E+00 0.811E+01 -.292E-03 0.121E-07 0.818E-04 ----------------------------------------------------------------------------------------------- -.117E-09 -.107E-09 0.772E-09 0.616E-12 -.278E-12 -.853E-13 0.409E-13 0.533E-14 0.107E-13 0.116E-10 -.101E-10 -.421E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47132 0.00000 3.92028 -0.039592 -0.000000 -0.032032 5.40786 0.00000 5.31403 0.039592 -0.000000 0.032032 2.85529 0.00000 8.59102 0.028849 -0.000000 0.036350 16.02389 0.00000 0.64330 -0.028849 -0.000000 -0.036350 22.92714 4.89459 7.71718 -0.036595 0.022595 -0.004241 15.75144 4.89459 1.29664 0.036595 0.022595 0.004241 5.85174 3.06441 1.40689 0.036595 -0.022595 0.004241 13.02744 3.06441 7.82743 -0.036595 -0.022595 -0.004241 9.43959 0.00000 4.61716 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.48974 3.97950 4.67229 -0.000000 -0.000000 -0.000000 14.38944 3.97950 4.56203 -0.000000 -0.000000 -0.000000 19.61177 4.01749 2.14720 0.034866 -0.022479 -0.007876 19.06682 4.01749 6.86661 -0.034866 -0.022479 0.007876 9.16712 3.94150 6.97686 -0.034866 0.022479 0.007876 9.71206 3.94150 2.25746 0.034866 0.022479 -0.007876 21.26338 5.26459 4.66009 -0.047574 -0.059048 -0.083187 17.41520 5.26459 4.35373 0.047574 -0.059048 0.083187 7.51550 2.69441 4.46398 0.047574 0.059048 0.083187 11.36368 2.69441 4.77034 -0.047574 0.059048 -0.083187 16.97011 2.73833 9.17726 0.132988 0.054359 -0.016024 21.70847 2.73833 -0.16344 -0.132988 0.054359 0.016024 11.80877 5.22066 -0.05319 -0.132988 -0.054359 0.016024 7.07041 5.22066 9.28751 0.132988 -0.054359 -0.016024 3.88382 0.00000 2.37293 0.058665 -0.000000 0.067558 14.99536 0.00000 6.86139 -0.058665 -0.000000 -0.067558 2.10744 0.00000 5.50053 0.018033 -0.000000 0.018852 16.77174 0.00000 3.73379 -0.018033 -0.000000 -0.018852 23.35460 6.17173 1.06818 -0.010867 0.009084 -0.010189 15.32398 6.17173 7.94564 0.010867 0.009084 0.010189 5.42428 1.78726 8.05589 0.010867 -0.009084 0.010189 13.45490 1.78726 1.17843 -0.010867 -0.009084 -0.010189 20.34609 3.87167 8.43430 0.026177 0.012060 0.057619 18.33249 3.87167 0.57951 -0.026177 0.012060 -0.057619 8.43279 4.08732 0.68976 -0.026177 -0.012060 -0.057619 10.44639 4.08732 8.54456 0.026177 -0.012060 0.057619 20.89163 4.14765 3.76440 -0.045205 0.021227 -0.057080 17.78695 4.14765 5.24942 0.045205 0.021227 0.057080 7.88725 3.81135 5.35967 0.045205 -0.021227 0.057080 10.99193 3.81135 3.87465 -0.045205 -0.021227 -0.057080 20.64319 5.07359 5.98309 0.012127 0.093026 0.014271 18.03539 5.07359 3.03073 -0.012127 0.093026 -0.014271 8.13569 2.88540 3.14098 -0.012127 -0.093026 -0.014271 10.74349 2.88540 6.09334 0.012127 -0.093026 0.014271 20.82978 6.56749 4.04397 0.012266 -0.088665 0.074634 17.84880 6.56749 4.96985 -0.012266 -0.088665 -0.074634 7.94910 1.39150 5.08010 -0.012266 0.088665 -0.074634 10.93008 1.39150 4.15422 0.012266 0.088665 0.074634 20.24733 1.45986 8.68929 0.035913 -0.076001 0.022711 18.43125 1.45986 0.32453 -0.035913 -0.076001 -0.022711 8.53155 6.49914 0.43478 -0.035913 0.076001 -0.022711 10.34763 6.49914 8.79954 0.035913 0.076001 0.022711 21.16470 2.93137 1.20962 0.038624 -0.013575 -0.013574 17.51388 2.93137 7.80419 -0.038624 -0.013575 0.013574 7.61418 5.02762 7.91445 -0.038624 0.013575 0.013574 11.26500 5.02762 1.31987 0.038624 0.013575 -0.013574 22.74653 5.33967 4.80766 -0.027694 0.036353 -0.009130 15.93205 5.33967 4.20616 0.027694 0.036353 0.009130 6.03235 2.61933 4.31641 0.027694 -0.036353 0.009130 12.84683 2.61933 4.91791 -0.027694 -0.036353 -0.009130 3.37436 2.65602 0.07983 0.095226 -0.010921 -0.016451 15.50482 2.65602 9.15449 -0.095226 -0.010921 0.016451 25.40452 5.30297 9.04424 -0.095226 0.010921 0.016451 13.27406 5.30297 -0.03042 0.095226 0.010921 -0.016451 0.80101 0.00000 1.89207 -0.094586 -0.000000 -0.155210 18.07817 0.00000 7.34225 0.094586 -0.000000 0.155210 9.95971 0.00000 6.56753 0.037730 -0.000000 -0.016751 8.91947 0.00000 2.66678 -0.037730 -0.000000 0.016751 3.56689 2.67909 5.98093 -0.061300 0.003135 -0.008412 15.31229 2.67909 3.25338 0.061300 0.003135 0.008412 25.21199 5.27990 3.14313 0.061300 -0.003135 0.008412 13.46659 5.27990 5.87068 -0.061300 -0.003135 -0.008412 20.35032 5.81472 1.41893 0.044155 -0.004620 -0.058397 18.32826 5.81472 7.59488 -0.044155 -0.004620 0.058397 8.42856 2.14427 7.70513 -0.044155 0.004620 0.058397 10.45062 2.14427 1.52919 0.044155 0.004620 -0.058397 19.60394 2.16426 6.08036 0.152330 -0.002130 -0.047124 19.07464 2.16426 2.93346 -0.152330 -0.002130 0.047124 9.17494 5.79473 3.04371 -0.152330 0.002130 0.047124 9.70424 5.79473 6.19061 0.152330 0.002130 -0.047124 3.58803 3.00154 3.10746 0.019413 -0.031831 -0.005458 15.29115 3.00154 6.12686 -0.019413 -0.031831 0.005458 25.19085 4.95746 6.01660 -0.019413 0.031831 0.005458 13.48773 4.95746 2.99721 0.019413 0.031831 -0.005458 12.20430 0.00000 7.94450 0.003271 -0.000000 -0.089247 6.67488 0.00000 1.28982 -0.003271 -0.000000 0.089247 1.77833 0.00000 2.00611 0.082496 -0.000000 0.110839 17.10085 0.00000 7.22821 -0.082496 -0.000000 -0.110839 0.41816 0.00000 2.78320 0.031852 -0.000000 0.134330 18.46102 0.00000 6.45112 -0.031852 -0.000000 -0.134330 10.84755 0.00000 7.02549 -0.039026 -0.000000 -0.003488 8.03163 0.00000 2.20883 0.039026 -0.000000 0.003488 9.30197 0.00000 7.28221 0.084969 -0.000000 0.066174 9.57721 0.00000 1.95211 -0.084969 -0.000000 -0.066174 4.17045 2.37431 6.72669 0.018274 -0.018933 0.032692 14.70873 2.37431 2.50763 -0.018274 -0.018933 -0.032692 24.60843 5.58468 2.39738 -0.018274 0.018933 -0.032692 14.07015 5.58468 6.61644 0.018274 0.018933 0.032692 3.04056 1.88153 5.70830 -0.006675 0.077007 0.016334 15.83862 1.88153 3.52602 0.006675 0.077007 -0.016334 25.73832 6.07746 3.41577 0.006675 -0.077007 -0.016334 12.94026 6.07746 5.59805 -0.006675 -0.077007 0.016334 21.13840 5.70661 0.83958 -0.001303 -0.005446 0.033972 17.54019 5.70661 8.17424 0.001303 -0.005446 -0.033972 7.64049 2.25238 8.28449 0.001303 0.005446 -0.033972 11.23870 2.25238 0.94983 -0.001303 0.005446 0.033972 20.71830 6.22742 2.23950 -0.094614 0.017615 -0.032400 17.96028 6.22742 6.77431 0.094614 0.017615 0.032400 8.06058 1.73157 6.88456 0.094614 -0.017615 0.032400 10.81860 1.73157 2.34976 -0.094614 -0.017615 -0.032400 20.27770 2.04280 5.38288 -0.004546 0.030870 0.029078 18.40088 2.04280 3.63093 0.004546 0.030870 -0.029078 8.50118 5.91620 3.74119 0.004546 -0.030870 -0.029078 10.37800 5.91620 5.49313 -0.004546 -0.030870 0.029078 19.92972 1.67480 6.87558 0.023613 0.005558 0.000095 18.74886 1.67480 2.13824 -0.023613 0.005558 -0.000095 8.84916 6.28419 2.24849 -0.023613 -0.005558 -0.000095 10.03002 6.28419 6.98583 0.023613 -0.005558 0.000095 3.68122 2.02428 2.98332 -0.000259 0.007694 0.040179 15.19797 2.02428 6.25100 0.000259 0.007694 -0.040179 25.09767 5.93471 6.14075 0.000259 -0.007694 -0.040179 13.58092 5.93471 2.87307 -0.000259 -0.007694 0.040179 22.52597 3.21168 2.45488 -0.007063 0.026518 -0.019571 16.15261 3.21168 6.55894 0.007063 0.026518 0.019571 6.25291 4.74732 6.66919 0.007063 -0.026518 0.019571 12.62627 4.74732 2.56513 -0.007063 -0.026518 -0.019571 13.15172 0.00000 7.64929 -0.023779 -0.000000 -0.047602 5.72746 0.00000 1.58503 0.023779 -0.000000 0.047602 12.20816 0.00000 8.92612 -0.073178 -0.000000 0.015426 6.67102 0.00000 0.30820 0.073178 -0.000000 -0.015426 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9659331966 eV energy without entropy= -688.9659331966 energy(sigma->0) = -688.96593320 d Force = 0.1504270E-02[-0.346E-04, 0.304E-02] d Energy = 0.1674824E-02-0.171E-03 d Force =-0.7778228E+00[-0.780E+00,-0.776E+00] d Ewald =-0.1322141E+01 0.544E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1170035E-01 (-0.3707442E+00) number of electron 559.9999995 magnetization augmentation part 35.1190948 magnetization free energy = -0.676254708329E+03 energy without entropy= -0.676254708329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.6599972E-02 (-0.8169387E-02) number of electron 559.9999995 magnetization augmentation part 35.1113654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0427 1.0427 free energy = -0.676261308300E+03 energy without entropy= -0.676261308300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.5526954E-03 (-0.1566552E-03) number of electron 559.9999995 magnetization augmentation part 35.1112207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5429 1.0666 2.0192 free energy = -0.676260755605E+03 energy without entropy= -0.676260755605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.5527680E-04 (-0.1200620E-03) number of electron 559.9999995 magnetization augmentation part 35.1127062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 2.3276 1.0283 1.0283 free energy = -0.676260700328E+03 energy without entropy= -0.676260700328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2902801E-05 (-0.1808420E-04) number of electron 559.9999995 magnetization augmentation part 35.1128795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 2.4666 0.8282 1.1579 1.1579 free energy = -0.676260703231E+03 energy without entropy= -0.676260703231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.4235480E-06 (-0.3981256E-05) number of electron 559.9999995 magnetization augmentation part 35.1128795 magnetization free energy = -0.676260702807E+03 energy without entropy= -0.676260702807E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3320 2 -35.3320 3 -34.9895 4 -34.9895 5 -34.8495 6 -34.8495 7 -34.8495 8 -34.8495 9 -38.8690 10 -38.9421 11 -38.8468 12 -38.8468 13 -38.8716 14 -38.8716 15 -38.8716 16 -38.8716 17 -95.0016 18 -95.0016 19 -95.0016 20 -95.0016 21 -94.7431 22 -94.7431 23 -94.7431 24 -94.7431 25 -93.7318 26 -93.7318 27 -93.2500 28 -93.2500 29 -93.0539 30 -93.0539 31 -93.0539 32 -93.0539 33 -74.3301 34 -74.3301 35 -74.3301 36 -74.3301 37 -74.5013 38 -74.5013 39 -74.5013 40 -74.5013 41 -74.5043 42 -74.5043 43 -74.5043 44 -74.5043 45 -74.6737 46 -74.6737 47 -74.6737 48 -74.6737 49 -74.4981 50 -74.4981 51 -74.4981 52 -74.4981 53 -74.3947 54 -74.3947 55 -74.3947 56 -74.3947 57 -74.5971 58 -74.5971 59 -74.5971 60 -74.5971 61 -74.0752 62 -74.0752 63 -74.0752 64 -74.0752 65 -74.9778 66 -74.9778 67 -74.6037 68 -74.6037 69 -74.8996 70 -74.8996 71 -74.8996 72 -74.8996 73 -74.8526 74 -74.8526 75 -74.8526 76 -74.8526 77 -75.1043 78 -75.1042 79 -75.1043 80 -75.1042 81 -74.9545 82 -74.9545 83 -74.9545 84 -74.9545 85 -74.7673 86 -74.7673 87 -38.4292 88 -38.4292 89 -38.8782 90 -38.8782 91 -37.7599 92 -37.7599 93 -38.6594 94 -38.6594 95 -38.0204 96 -38.0204 97 -38.0204 98 -38.0204 99 -38.3769 100 -38.3769 101 -38.3769 102 -38.3769 103 -38.3353 104 -38.3353 105 -38.3353 106 -38.3353 107 -38.3951 108 -38.3950 109 -38.3951 110 -38.3950 111 -38.8134 112 -38.8134 113 -38.8134 114 -38.8134 115 -38.5186 116 -38.5186 117 -38.5186 118 -38.5186 119 -38.4597 120 -38.4596 121 -38.4597 122 -38.4596 123 -38.2872 124 -38.2871 125 -38.2872 126 -38.2871 127 -38.3000 128 -38.3000 129 -38.3717 130 -38.3717 E-fermi : -0.0535 XC(G=0): -8.6675 alpha+bet : -7.9142 Fermi energy: -0.0534716825 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0546 2.00000 2 -28.0546 2.00000 3 -27.7276 2.00000 4 -27.7276 2.00000 5 -27.5863 2.00000 6 -27.5862 2.00000 7 -27.5778 2.00000 8 -27.5777 2.00000 9 -23.4509 2.00000 10 -23.4407 2.00000 11 -23.3933 2.00000 12 -23.3891 2.00000 13 -23.1967 2.00000 14 -23.1914 2.00000 15 -23.1290 2.00000 16 -23.1244 2.00000 17 -19.9048 2.00000 18 -19.8617 2.00000 19 -19.8309 2.00000 20 -19.7918 2.00000 21 -19.7500 2.00000 22 -19.7249 2.00000 23 -19.7111 2.00000 24 -19.7102 2.00000 25 -19.6543 2.00000 26 -19.6455 2.00000 27 -19.6234 2.00000 28 -19.6226 2.00000 29 -19.6143 2.00000 30 -19.5936 2.00000 31 -19.5186 2.00000 32 -19.5131 2.00000 33 -19.5046 2.00000 34 -19.5042 2.00000 35 -19.4702 2.00000 36 -19.4639 2.00000 37 -19.2947 2.00000 38 -19.2603 2.00000 39 -19.2299 2.00000 40 -19.2157 2.00000 41 -19.2017 2.00000 42 -19.1943 2.00000 43 -19.1878 2.00000 44 -19.1745 2.00000 45 -19.1712 2.00000 46 -19.1334 2.00000 47 -19.1044 2.00000 48 -19.0849 2.00000 49 -19.0558 2.00000 50 -19.0440 2.00000 51 -19.0167 2.00000 52 -18.9972 2.00000 53 -18.9944 2.00000 54 -18.9859 2.00000 55 -18.9316 2.00000 56 -18.9302 2.00000 57 -18.9273 2.00000 58 -18.9185 2.00000 59 -18.8865 2.00000 60 -18.8643 2.00000 61 -18.8212 2.00000 62 -18.7940 2.00000 63 -13.4029 2.00000 64 -13.4013 2.00000 65 -12.8567 2.00000 66 -12.8518 2.00000 67 -12.8024 2.00000 68 -12.8013 2.00000 69 -12.6856 2.00000 70 -12.6808 2.00000 71 -11.5694 2.00000 72 -11.5691 2.00000 73 -11.5591 2.00000 74 -11.5573 2.00000 75 -11.5246 2.00000 76 -11.5246 2.00000 77 -11.2548 2.00000 78 -11.2536 2.00000 79 -11.2359 2.00000 80 -11.2310 2.00000 81 -11.2211 2.00000 82 -11.2206 2.00000 83 -11.1795 2.00000 84 -11.1717 2.00000 85 -11.1359 2.00000 86 -11.1302 2.00000 87 -11.1060 2.00000 88 -11.1014 2.00000 89 -11.0810 2.00000 90 -11.0765 2.00000 91 -11.0760 2.00000 92 -11.0733 2.00000 93 -11.0577 2.00000 94 -11.0569 2.00000 95 -9.4747 2.00000 96 -9.3059 2.00000 97 -9.2944 2.00000 98 -9.1328 2.00000 99 -9.1045 2.00000 100 -8.8925 2.00000 101 -8.8641 2.00000 102 -8.7135 2.00000 103 -7.9795 2.00000 104 -7.8119 2.00000 105 -7.7676 2.00000 106 -7.7003 2.00000 107 -7.6574 2.00000 108 -7.6316 2.00000 109 -7.5944 2.00000 110 -7.5631 2.00000 111 -7.5026 2.00000 112 -7.4611 2.00000 113 -7.4580 2.00000 114 -7.4547 2.00000 115 -7.4193 2.00000 116 -7.3771 2.00000 117 -7.3557 2.00000 118 -7.3478 2.00000 119 -7.3376 2.00000 120 -7.2913 2.00000 121 -7.2767 2.00000 122 -7.2745 2.00000 123 -7.2031 2.00000 124 -7.1038 2.00000 125 -7.0386 2.00000 126 -7.0225 2.00000 127 -6.9801 2.00000 128 -6.8799 2.00000 129 -6.7971 2.00000 130 -6.7790 2.00000 131 -6.6588 2.00000 132 -6.6567 2.00000 133 -6.6537 2.00000 134 -6.6021 2.00000 135 -6.5874 2.00000 136 -6.4942 2.00000 137 -6.4176 2.00000 138 -6.4028 2.00000 139 -6.3576 2.00000 140 -6.2665 2.00000 141 -6.2544 2.00000 142 -6.2392 2.00000 143 -6.1067 2.00000 144 -6.0953 2.00000 145 -5.9906 2.00000 146 -5.9834 2.00000 147 -5.7843 2.00000 148 -5.7420 2.00000 149 -5.3185 2.00000 150 -5.2860 2.00000 151 -5.0763 2.00000 152 -5.0176 2.00000 153 -4.9088 2.00000 154 -4.8999 2.00000 155 -4.8587 2.00000 156 -4.8056 2.00000 157 -4.7852 2.00000 158 -4.6715 2.00000 159 -4.5302 2.00000 160 -4.5173 2.00000 161 -4.5045 2.00000 162 -4.4652 2.00000 163 -4.3776 2.00000 164 -4.3758 2.00000 165 -4.3472 2.00000 166 -4.3099 2.00000 167 -4.2014 2.00000 168 -4.1976 2.00000 169 -3.7841 2.00000 170 -3.7576 2.00000 171 -3.7338 2.00000 172 -3.6646 2.00000 173 -3.6418 2.00000 174 -3.6126 2.00000 175 -3.5564 2.00000 176 -3.5218 2.00000 177 -3.4882 2.00000 178 -3.4770 2.00000 179 -3.4373 2.00000 180 -3.3664 2.00000 181 -3.3087 2.00000 182 -3.3028 2.00000 183 -3.2922 2.00000 184 -3.2764 2.00000 185 -3.2175 2.00000 186 -3.2051 2.00000 187 -3.1872 2.00000 188 -3.1629 2.00000 189 -3.1533 2.00000 190 -3.1270 2.00000 191 -3.0628 2.00000 192 -3.0011 2.00000 193 -2.9784 2.00000 194 -2.9539 2.00000 195 -2.9293 2.00000 196 -2.8709 2.00000 197 -2.8541 2.00000 198 -2.8505 2.00000 199 -2.8436 2.00000 200 -2.7968 2.00000 201 -2.7930 2.00000 202 -2.7099 2.00000 203 -2.6448 2.00000 204 -2.6305 2.00000 205 -2.6010 2.00000 206 -2.5843 2.00000 207 -2.5633 2.00000 208 -2.5357 2.00000 209 -2.4225 2.00000 210 -2.4063 2.00000 211 -2.2937 2.00000 212 -2.2591 2.00000 213 -2.2490 2.00000 214 -2.2337 2.00000 215 -2.1736 2.00000 216 -2.1693 2.00000 217 -2.1627 2.00000 218 -2.1303 2.00000 219 -2.0748 2.00000 220 -2.0231 2.00000 221 -1.9915 2.00000 222 -1.9005 2.00000 223 -1.8825 2.00000 224 -1.8558 2.00000 225 -1.7525 2.00000 226 -1.7514 2.00000 227 -1.7231 2.00000 228 -1.6795 2.00000 229 -1.5644 2.00000 230 -1.5539 2.00000 231 -1.5248 2.00000 232 -1.5163 2.00000 233 -1.4832 2.00000 234 -1.4785 2.00000 235 -1.3744 2.00000 236 -1.3394 2.00000 237 -1.2955 2.00000 238 -1.2766 2.00000 239 -1.2222 2.00000 240 -1.2042 2.00000 241 -1.1993 2.00000 242 -1.1850 2.00000 243 -1.1768 2.00000 244 -1.1572 2.00000 245 -1.1526 2.00000 246 -1.1144 2.00000 247 -1.1084 2.00000 248 -1.0714 2.00000 249 -1.0562 2.00000 250 -1.0457 2.00000 251 -1.0402 2.00000 252 -1.0072 2.00000 253 -0.9633 2.00000 254 -0.9584 2.00000 255 -0.9539 2.00000 256 -0.9462 2.00000 257 -0.9341 2.00000 258 -0.9088 2.00000 259 -0.9067 2.00000 260 -0.8838 2.00000 261 -0.8688 2.00000 262 -0.8574 2.00000 263 -0.8239 2.00000 264 -0.8212 2.00000 265 -0.8136 2.00000 266 -0.7909 2.00000 267 -0.7605 2.00000 268 -0.7435 2.00000 269 -0.7388 2.00000 270 -0.7296 2.00000 271 -0.6780 2.00000 272 -0.6580 2.00000 273 -0.6419 2.00000 274 -0.6374 2.00000 275 -0.5920 2.00000 276 -0.5908 2.00000 277 -0.5696 2.00000 278 -0.5374 2.00000 279 -0.3266 2.00000 280 -0.3202 2.00000 281 4.6815 0.00000 282 5.8269 0.00000 283 6.0525 0.00000 284 6.3389 0.00000 285 6.4692 0.00000 286 6.5991 0.00000 287 6.6853 0.00000 288 6.6887 0.00000 289 6.8724 0.00000 290 6.9618 0.00000 291 7.0614 0.00000 292 7.0987 0.00000 293 7.1149 0.00000 294 7.2199 0.00000 295 7.2770 0.00000 296 7.2890 0.00000 297 7.3487 0.00000 298 7.4680 0.00000 299 7.5344 0.00000 300 7.6344 0.00000 301 7.6663 0.00000 302 7.6853 0.00000 303 7.7110 0.00000 304 7.7641 0.00000 305 7.7915 0.00000 306 7.8451 0.00000 307 7.8863 0.00000 308 7.8920 0.00000 309 7.9344 0.00000 310 7.9788 0.00000 311 8.0199 0.00000 312 8.0321 0.00000 313 8.0743 0.00000 314 8.1069 0.00000 315 8.1420 0.00000 316 8.1502 0.00000 317 8.1765 0.00000 318 8.1996 0.00000 319 8.2073 0.00000 320 8.2543 0.00000 321 8.2582 0.00000 322 8.3083 0.00000 323 8.3271 0.00000 324 8.3843 0.00000 325 8.4284 0.00000 326 8.4362 0.00000 327 8.4968 0.00000 328 8.5205 0.00000 329 8.5754 0.00000 330 8.6110 0.00000 331 8.6160 0.00000 332 8.6502 0.00000 333 8.6818 0.00000 334 8.6821 0.00000 335 8.7359 0.00000 336 8.7472 0.00000 337 8.7982 0.00000 338 8.8345 0.00000 339 8.8648 0.00000 340 8.8649 0.00000 341 8.9068 0.00000 342 8.9581 0.00000 343 8.9764 0.00000 344 9.0185 0.00000 345 9.0365 0.00000 346 9.0431 0.00000 347 9.0854 0.00000 348 9.1052 0.00000 349 9.1443 0.00000 350 9.1669 0.00000 351 9.2065 0.00000 352 9.2906 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0546 2.00000 2 -28.0546 2.00000 3 -27.7276 2.00000 4 -27.7276 2.00000 5 -27.5862 2.00000 6 -27.5862 2.00000 7 -27.5777 2.00000 8 -27.5777 2.00000 9 -23.4501 2.00000 10 -23.4415 2.00000 11 -23.3941 2.00000 12 -23.3883 2.00000 13 -23.1972 2.00000 14 -23.1909 2.00000 15 -23.1283 2.00000 16 -23.1250 2.00000 17 -19.9047 2.00000 18 -19.8609 2.00000 19 -19.8313 2.00000 20 -19.7944 2.00000 21 -19.7418 2.00000 22 -19.7326 2.00000 23 -19.7134 2.00000 24 -19.7024 2.00000 25 -19.6564 2.00000 26 -19.6502 2.00000 27 -19.6258 2.00000 28 -19.6247 2.00000 29 -19.6123 2.00000 30 -19.5883 2.00000 31 -19.5184 2.00000 32 -19.5123 2.00000 33 -19.5052 2.00000 34 -19.5044 2.00000 35 -19.4670 2.00000 36 -19.4667 2.00000 37 -19.2928 2.00000 38 -19.2611 2.00000 39 -19.2303 2.00000 40 -19.2180 2.00000 41 -19.1988 2.00000 42 -19.1984 2.00000 43 -19.1905 2.00000 44 -19.1739 2.00000 45 -19.1738 2.00000 46 -19.1303 2.00000 47 -19.0983 2.00000 48 -19.0761 2.00000 49 -19.0616 2.00000 50 -19.0495 2.00000 51 -19.0158 2.00000 52 -18.9979 2.00000 53 -18.9935 2.00000 54 -18.9871 2.00000 55 -18.9314 2.00000 56 -18.9303 2.00000 57 -18.9277 2.00000 58 -18.9177 2.00000 59 -18.8867 2.00000 60 -18.8640 2.00000 61 -18.8209 2.00000 62 -18.7944 2.00000 63 -13.4021 2.00000 64 -13.4021 2.00000 65 -12.8547 2.00000 66 -12.8538 2.00000 67 -12.8022 2.00000 68 -12.8016 2.00000 69 -12.6832 2.00000 70 -12.6828 2.00000 71 -11.5695 2.00000 72 -11.5692 2.00000 73 -11.5585 2.00000 74 -11.5578 2.00000 75 -11.5247 2.00000 76 -11.5245 2.00000 77 -11.2543 2.00000 78 -11.2542 2.00000 79 -11.2346 2.00000 80 -11.2340 2.00000 81 -11.2207 2.00000 82 -11.2201 2.00000 83 -11.1757 2.00000 84 -11.1756 2.00000 85 -11.1330 2.00000 86 -11.1329 2.00000 87 -11.1036 2.00000 88 -11.1036 2.00000 89 -11.0796 2.00000 90 -11.0793 2.00000 91 -11.0741 2.00000 92 -11.0740 2.00000 93 -11.0573 2.00000 94 -11.0573 2.00000 95 -9.4624 2.00000 96 -9.3449 2.00000 97 -9.2738 2.00000 98 -9.1488 2.00000 99 -9.0483 2.00000 100 -8.9581 2.00000 101 -8.8216 2.00000 102 -8.7267 2.00000 103 -7.9672 2.00000 104 -7.8134 2.00000 105 -7.8129 2.00000 106 -7.6608 2.00000 107 -7.6589 2.00000 108 -7.6223 2.00000 109 -7.5852 2.00000 110 -7.5814 2.00000 111 -7.4958 2.00000 112 -7.4693 2.00000 113 -7.4444 2.00000 114 -7.4300 2.00000 115 -7.4103 2.00000 116 -7.4043 2.00000 117 -7.3684 2.00000 118 -7.3516 2.00000 119 -7.3243 2.00000 120 -7.3219 2.00000 121 -7.2614 2.00000 122 -7.2510 2.00000 123 -7.1885 2.00000 124 -7.1153 2.00000 125 -7.0464 2.00000 126 -7.0279 2.00000 127 -6.9917 2.00000 128 -6.9524 2.00000 129 -6.7610 2.00000 130 -6.7345 2.00000 131 -6.6970 2.00000 132 -6.6576 2.00000 133 -6.6248 2.00000 134 -6.6127 2.00000 135 -6.5532 2.00000 136 -6.4909 2.00000 137 -6.4449 2.00000 138 -6.4206 2.00000 139 -6.3387 2.00000 140 -6.2708 2.00000 141 -6.2530 2.00000 142 -6.2443 2.00000 143 -6.1010 2.00000 144 -6.0985 2.00000 145 -5.9918 2.00000 146 -5.9797 2.00000 147 -5.7724 2.00000 148 -5.7536 2.00000 149 -5.3064 2.00000 150 -5.2950 2.00000 151 -5.0954 2.00000 152 -5.0133 2.00000 153 -4.9145 2.00000 154 -4.8756 2.00000 155 -4.8486 2.00000 156 -4.8096 2.00000 157 -4.7469 2.00000 158 -4.7225 2.00000 159 -4.5385 2.00000 160 -4.5294 2.00000 161 -4.4587 2.00000 162 -4.4479 2.00000 163 -4.3939 2.00000 164 -4.3802 2.00000 165 -4.3413 2.00000 166 -4.3369 2.00000 167 -4.2096 2.00000 168 -4.1959 2.00000 169 -3.7927 2.00000 170 -3.7747 2.00000 171 -3.7072 2.00000 172 -3.6671 2.00000 173 -3.6451 2.00000 174 -3.5906 2.00000 175 -3.5772 2.00000 176 -3.5430 2.00000 177 -3.4965 2.00000 178 -3.4709 2.00000 179 -3.4043 2.00000 180 -3.4019 2.00000 181 -3.3142 2.00000 182 -3.2941 2.00000 183 -3.2765 2.00000 184 -3.2620 2.00000 185 -3.2132 2.00000 186 -3.1938 2.00000 187 -3.1917 2.00000 188 -3.1782 2.00000 189 -3.1503 2.00000 190 -3.1237 2.00000 191 -3.0694 2.00000 192 -2.9828 2.00000 193 -2.9820 2.00000 194 -2.9359 2.00000 195 -2.9280 2.00000 196 -2.9080 2.00000 197 -2.8985 2.00000 198 -2.8597 2.00000 199 -2.8218 2.00000 200 -2.7852 2.00000 201 -2.7371 2.00000 202 -2.7308 2.00000 203 -2.6368 2.00000 204 -2.6226 2.00000 205 -2.6023 2.00000 206 -2.5917 2.00000 207 -2.5524 2.00000 208 -2.5391 2.00000 209 -2.4331 2.00000 210 -2.4007 2.00000 211 -2.2840 2.00000 212 -2.2811 2.00000 213 -2.2205 2.00000 214 -2.2155 2.00000 215 -2.1921 2.00000 216 -2.1781 2.00000 217 -2.1616 2.00000 218 -2.1311 2.00000 219 -2.0976 2.00000 220 -2.0537 2.00000 221 -1.9325 2.00000 222 -1.8960 2.00000 223 -1.8877 2.00000 224 -1.8710 2.00000 225 -1.7573 2.00000 226 -1.7559 2.00000 227 -1.7139 2.00000 228 -1.7003 2.00000 229 -1.5585 2.00000 230 -1.5571 2.00000 231 -1.5181 2.00000 232 -1.5080 2.00000 233 -1.4969 2.00000 234 -1.4451 2.00000 235 -1.3664 2.00000 236 -1.3615 2.00000 237 -1.3005 2.00000 238 -1.2576 2.00000 239 -1.2143 2.00000 240 -1.2122 2.00000 241 -1.2071 2.00000 242 -1.1893 2.00000 243 -1.1657 2.00000 244 -1.1582 2.00000 245 -1.1464 2.00000 246 -1.1251 2.00000 247 -1.1078 2.00000 248 -1.1034 2.00000 249 -1.0439 2.00000 250 -1.0319 2.00000 251 -1.0197 2.00000 252 -1.0127 2.00000 253 -0.9920 2.00000 254 -0.9825 2.00000 255 -0.9570 2.00000 256 -0.9464 2.00000 257 -0.9303 2.00000 258 -0.9158 2.00000 259 -0.9057 2.00000 260 -0.8684 2.00000 261 -0.8643 2.00000 262 -0.8401 2.00000 263 -0.8169 2.00000 264 -0.8127 2.00000 265 -0.8004 2.00000 266 -0.7882 2.00000 267 -0.7798 2.00000 268 -0.7529 2.00000 269 -0.7430 2.00000 270 -0.7295 2.00000 271 -0.7024 2.00000 272 -0.6602 2.00000 273 -0.6543 2.00000 274 -0.6354 2.00000 275 -0.5944 2.00000 276 -0.5650 2.00000 277 -0.5609 2.00000 278 -0.5335 2.00000 279 -0.3343 2.00000 280 -0.3281 2.00000 281 5.0654 0.00000 282 5.1773 0.00000 283 6.1381 0.00000 284 6.2260 0.00000 285 6.5162 0.00000 286 6.6594 0.00000 287 6.6930 0.00000 288 6.7089 0.00000 289 6.9273 0.00000 290 6.9778 0.00000 291 7.1555 0.00000 292 7.1739 0.00000 293 7.2549 0.00000 294 7.2670 0.00000 295 7.2996 0.00000 296 7.3113 0.00000 297 7.3857 0.00000 298 7.5108 0.00000 299 7.5485 0.00000 300 7.5807 0.00000 301 7.6522 0.00000 302 7.6650 0.00000 303 7.6974 0.00000 304 7.7394 0.00000 305 7.7511 0.00000 306 7.8278 0.00000 307 7.8812 0.00000 308 7.8904 0.00000 309 7.8934 0.00000 310 7.9333 0.00000 311 7.9482 0.00000 312 8.0027 0.00000 313 8.0410 0.00000 314 8.0922 0.00000 315 8.1114 0.00000 316 8.1142 0.00000 317 8.1663 0.00000 318 8.1879 0.00000 319 8.2337 0.00000 320 8.2447 0.00000 321 8.3063 0.00000 322 8.3517 0.00000 323 8.3532 0.00000 324 8.4092 0.00000 325 8.4357 0.00000 326 8.4729 0.00000 327 8.4916 0.00000 328 8.5017 0.00000 329 8.5241 0.00000 330 8.5365 0.00000 331 8.5824 0.00000 332 8.6306 0.00000 333 8.6506 0.00000 334 8.6680 0.00000 335 8.7057 0.00000 336 8.7472 0.00000 337 8.7577 0.00000 338 8.8265 0.00000 339 8.8742 0.00000 340 8.8810 0.00000 341 8.9356 0.00000 342 8.9473 0.00000 343 8.9704 0.00000 344 9.0009 0.00000 345 9.0110 0.00000 346 9.0596 0.00000 347 9.1006 0.00000 348 9.1613 0.00000 349 9.1726 0.00000 350 9.2173 0.00000 351 9.2185 0.00000 352 9.2327 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0546 2.00000 2 -28.0546 2.00000 3 -27.7276 2.00000 4 -27.7276 2.00000 5 -27.5863 2.00000 6 -27.5862 2.00000 7 -27.5778 2.00000 8 -27.5777 2.00000 9 -23.4493 2.00000 10 -23.4423 2.00000 11 -23.3951 2.00000 12 -23.3874 2.00000 13 -23.1978 2.00000 14 -23.1903 2.00000 15 -23.1278 2.00000 16 -23.1257 2.00000 17 -19.9051 2.00000 18 -19.8618 2.00000 19 -19.8309 2.00000 20 -19.7901 2.00000 21 -19.7344 2.00000 22 -19.7323 2.00000 23 -19.7228 2.00000 24 -19.7088 2.00000 25 -19.6569 2.00000 26 -19.6507 2.00000 27 -19.6233 2.00000 28 -19.6168 2.00000 29 -19.6141 2.00000 30 -19.5930 2.00000 31 -19.5175 2.00000 32 -19.5121 2.00000 33 -19.5062 2.00000 34 -19.5037 2.00000 35 -19.4678 2.00000 36 -19.4661 2.00000 37 -19.2893 2.00000 38 -19.2624 2.00000 39 -19.2319 2.00000 40 -19.2194 2.00000 41 -19.2029 2.00000 42 -19.1978 2.00000 43 -19.1916 2.00000 44 -19.1769 2.00000 45 -19.1724 2.00000 46 -19.1264 2.00000 47 -19.0873 2.00000 48 -19.0724 2.00000 49 -19.0617 2.00000 50 -19.0615 2.00000 51 -19.0178 2.00000 52 -18.9977 2.00000 53 -18.9930 2.00000 54 -18.9865 2.00000 55 -18.9318 2.00000 56 -18.9305 2.00000 57 -18.9280 2.00000 58 -18.9167 2.00000 59 -18.8870 2.00000 60 -18.8637 2.00000 61 -18.8206 2.00000 62 -18.7948 2.00000 63 -13.4028 2.00000 64 -13.4014 2.00000 65 -12.8573 2.00000 66 -12.8513 2.00000 67 -12.8022 2.00000 68 -12.8013 2.00000 69 -12.6858 2.00000 70 -12.6803 2.00000 71 -11.5699 2.00000 72 -11.5690 2.00000 73 -11.5583 2.00000 74 -11.5580 2.00000 75 -11.5247 2.00000 76 -11.5245 2.00000 77 -11.2547 2.00000 78 -11.2537 2.00000 79 -11.2354 2.00000 80 -11.2321 2.00000 81 -11.2215 2.00000 82 -11.2206 2.00000 83 -11.1801 2.00000 84 -11.1710 2.00000 85 -11.1352 2.00000 86 -11.1315 2.00000 87 -11.1063 2.00000 88 -11.1011 2.00000 89 -11.0813 2.00000 90 -11.0761 2.00000 91 -11.0756 2.00000 92 -11.0738 2.00000 93 -11.0575 2.00000 94 -11.0572 2.00000 95 -9.4804 2.00000 96 -9.2934 2.00000 97 -9.2784 2.00000 98 -9.1279 2.00000 99 -9.1061 2.00000 100 -8.9288 2.00000 101 -8.8991 2.00000 102 -8.6638 2.00000 103 -7.9720 2.00000 104 -7.8200 2.00000 105 -7.7853 2.00000 106 -7.7145 2.00000 107 -7.6460 2.00000 108 -7.6200 2.00000 109 -7.6196 2.00000 110 -7.5300 2.00000 111 -7.4836 2.00000 112 -7.4674 2.00000 113 -7.4533 2.00000 114 -7.4283 2.00000 115 -7.4130 2.00000 116 -7.4040 2.00000 117 -7.3604 2.00000 118 -7.3487 2.00000 119 -7.3343 2.00000 120 -7.3093 2.00000 121 -7.2604 2.00000 122 -7.2504 2.00000 123 -7.2217 2.00000 124 -7.1226 2.00000 125 -7.0328 2.00000 126 -7.0212 2.00000 127 -6.9965 2.00000 128 -6.9054 2.00000 129 -6.8064 2.00000 130 -6.7923 2.00000 131 -6.6594 2.00000 132 -6.6499 2.00000 133 -6.6064 2.00000 134 -6.5965 2.00000 135 -6.5656 2.00000 136 -6.5005 2.00000 137 -6.4421 2.00000 138 -6.4275 2.00000 139 -6.3473 2.00000 140 -6.2653 2.00000 141 -6.2480 2.00000 142 -6.2380 2.00000 143 -6.1108 2.00000 144 -6.0921 2.00000 145 -6.0033 2.00000 146 -5.9645 2.00000 147 -5.7665 2.00000 148 -5.7613 2.00000 149 -5.3361 2.00000 150 -5.2496 2.00000 151 -5.1127 2.00000 152 -5.0092 2.00000 153 -4.9211 2.00000 154 -4.8998 2.00000 155 -4.8323 2.00000 156 -4.7925 2.00000 157 -4.7603 2.00000 158 -4.6884 2.00000 159 -4.5773 2.00000 160 -4.5237 2.00000 161 -4.4939 2.00000 162 -4.3903 2.00000 163 -4.3755 2.00000 164 -4.3752 2.00000 165 -4.3658 2.00000 166 -4.3549 2.00000 167 -4.2151 2.00000 168 -4.1938 2.00000 169 -3.8090 2.00000 170 -3.7463 2.00000 171 -3.7344 2.00000 172 -3.6756 2.00000 173 -3.6370 2.00000 174 -3.6083 2.00000 175 -3.5306 2.00000 176 -3.5278 2.00000 177 -3.5189 2.00000 178 -3.4508 2.00000 179 -3.4197 2.00000 180 -3.4063 2.00000 181 -3.3426 2.00000 182 -3.2956 2.00000 183 -3.2702 2.00000 184 -3.2583 2.00000 185 -3.2348 2.00000 186 -3.1878 2.00000 187 -3.1817 2.00000 188 -3.1710 2.00000 189 -3.1392 2.00000 190 -3.1196 2.00000 191 -3.0673 2.00000 192 -3.0051 2.00000 193 -2.9701 2.00000 194 -2.9647 2.00000 195 -2.8988 2.00000 196 -2.8922 2.00000 197 -2.8900 2.00000 198 -2.8593 2.00000 199 -2.8088 2.00000 200 -2.7882 2.00000 201 -2.7512 2.00000 202 -2.7143 2.00000 203 -2.6313 2.00000 204 -2.6111 2.00000 205 -2.6005 2.00000 206 -2.5986 2.00000 207 -2.5954 2.00000 208 -2.5228 2.00000 209 -2.4455 2.00000 210 -2.3936 2.00000 211 -2.3089 2.00000 212 -2.2569 2.00000 213 -2.2297 2.00000 214 -2.2013 2.00000 215 -2.1970 2.00000 216 -2.1747 2.00000 217 -2.1712 2.00000 218 -2.1246 2.00000 219 -2.0592 2.00000 220 -2.0193 2.00000 221 -1.9997 2.00000 222 -1.9046 2.00000 223 -1.8893 2.00000 224 -1.8568 2.00000 225 -1.7688 2.00000 226 -1.7487 2.00000 227 -1.7444 2.00000 228 -1.6881 2.00000 229 -1.5624 2.00000 230 -1.5448 2.00000 231 -1.5146 2.00000 232 -1.5016 2.00000 233 -1.4989 2.00000 234 -1.4426 2.00000 235 -1.3649 2.00000 236 -1.3614 2.00000 237 -1.3069 2.00000 238 -1.2500 2.00000 239 -1.2391 2.00000 240 -1.2281 2.00000 241 -1.2243 2.00000 242 -1.1780 2.00000 243 -1.1686 2.00000 244 -1.1514 2.00000 245 -1.1387 2.00000 246 -1.1204 2.00000 247 -1.0792 2.00000 248 -1.0727 2.00000 249 -1.0565 2.00000 250 -1.0541 2.00000 251 -1.0366 2.00000 252 -1.0125 2.00000 253 -0.9965 2.00000 254 -0.9544 2.00000 255 -0.9421 2.00000 256 -0.9399 2.00000 257 -0.9323 2.00000 258 -0.9253 2.00000 259 -0.9171 2.00000 260 -0.8920 2.00000 261 -0.8648 2.00000 262 -0.8472 2.00000 263 -0.8361 2.00000 264 -0.8206 2.00000 265 -0.8095 2.00000 266 -0.7691 2.00000 267 -0.7666 2.00000 268 -0.7466 2.00000 269 -0.7428 2.00000 270 -0.7093 2.00000 271 -0.7065 2.00000 272 -0.6642 2.00000 273 -0.6501 2.00000 274 -0.6460 2.00000 275 -0.5974 2.00000 276 -0.5742 2.00000 277 -0.5605 2.00000 278 -0.5253 2.00000 279 -0.3316 2.00000 280 -0.3252 2.00000 281 5.2693 0.00000 282 5.4185 0.00000 283 5.4362 0.00000 284 6.0088 0.00000 285 6.6317 0.00000 286 6.6527 0.00000 287 6.8442 0.00000 288 6.9575 0.00000 289 7.0216 0.00000 290 7.0689 0.00000 291 7.0740 0.00000 292 7.1730 0.00000 293 7.2851 0.00000 294 7.2879 0.00000 295 7.3703 0.00000 296 7.3719 0.00000 297 7.3770 0.00000 298 7.4450 0.00000 299 7.4498 0.00000 300 7.5529 0.00000 301 7.5747 0.00000 302 7.7334 0.00000 303 7.7675 0.00000 304 7.7917 0.00000 305 7.7999 0.00000 306 7.8263 0.00000 307 7.8520 0.00000 308 7.8678 0.00000 309 7.9337 0.00000 310 7.9630 0.00000 311 7.9784 0.00000 312 7.9935 0.00000 313 8.0487 0.00000 314 8.0524 0.00000 315 8.0818 0.00000 316 8.0843 0.00000 317 8.1301 0.00000 318 8.1376 0.00000 319 8.1487 0.00000 320 8.1810 0.00000 321 8.2566 0.00000 322 8.3183 0.00000 323 8.3923 0.00000 324 8.4129 0.00000 325 8.4435 0.00000 326 8.4737 0.00000 327 8.4851 0.00000 328 8.5053 0.00000 329 8.5162 0.00000 330 8.5495 0.00000 331 8.6411 0.00000 332 8.6460 0.00000 333 8.6762 0.00000 334 8.7007 0.00000 335 8.7278 0.00000 336 8.7670 0.00000 337 8.7680 0.00000 338 8.7941 0.00000 339 8.8429 0.00000 340 8.8655 0.00000 341 8.8758 0.00000 342 8.8864 0.00000 343 8.9172 0.00000 344 8.9990 0.00000 345 9.0279 0.00000 346 9.0414 0.00000 347 9.1062 0.00000 348 9.1405 0.00000 349 9.1411 0.00000 350 9.1619 0.00000 351 9.1853 0.00000 352 9.2164 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0546 2.00000 2 -28.0546 2.00000 3 -27.7276 2.00000 4 -27.7276 2.00000 5 -27.5863 2.00000 6 -27.5862 2.00000 7 -27.5778 2.00000 8 -27.5777 2.00000 9 -23.4505 2.00000 10 -23.4402 2.00000 11 -23.3930 2.00000 12 -23.3889 2.00000 13 -23.1971 2.00000 14 -23.1919 2.00000 15 -23.1291 2.00000 16 -23.1246 2.00000 17 -19.9138 2.00000 18 -19.8539 2.00000 19 -19.8538 2.00000 20 -19.7643 2.00000 21 -19.7397 2.00000 22 -19.7324 2.00000 23 -19.7270 2.00000 24 -19.6972 2.00000 25 -19.6560 2.00000 26 -19.6483 2.00000 27 -19.6468 2.00000 28 -19.6092 2.00000 29 -19.5975 2.00000 30 -19.5917 2.00000 31 -19.5162 2.00000 32 -19.5121 2.00000 33 -19.5070 2.00000 34 -19.5039 2.00000 35 -19.4700 2.00000 36 -19.4657 2.00000 37 -19.2912 2.00000 38 -19.2582 2.00000 39 -19.2294 2.00000 40 -19.2172 2.00000 41 -19.2016 2.00000 42 -19.1945 2.00000 43 -19.1887 2.00000 44 -19.1716 2.00000 45 -19.1673 2.00000 46 -19.1331 2.00000 47 -19.1009 2.00000 48 -19.0921 2.00000 49 -19.0569 2.00000 50 -19.0489 2.00000 51 -19.0124 2.00000 52 -19.0010 2.00000 53 -18.9968 2.00000 54 -18.9865 2.00000 55 -18.9323 2.00000 56 -18.9315 2.00000 57 -18.9307 2.00000 58 -18.9185 2.00000 59 -18.8852 2.00000 60 -18.8623 2.00000 61 -18.8218 2.00000 62 -18.7949 2.00000 63 -13.4050 2.00000 64 -13.4046 2.00000 65 -12.8554 2.00000 66 -12.8500 2.00000 67 -12.7979 2.00000 68 -12.7972 2.00000 69 -12.6863 2.00000 70 -12.6795 2.00000 71 -11.5702 2.00000 72 -11.5695 2.00000 73 -11.5595 2.00000 74 -11.5576 2.00000 75 -11.5283 2.00000 76 -11.5277 2.00000 77 -11.2549 2.00000 78 -11.2538 2.00000 79 -11.2362 2.00000 80 -11.2311 2.00000 81 -11.2211 2.00000 82 -11.2202 2.00000 83 -11.1812 2.00000 84 -11.1726 2.00000 85 -11.1357 2.00000 86 -11.1301 2.00000 87 -11.1059 2.00000 88 -11.1010 2.00000 89 -11.0799 2.00000 90 -11.0762 2.00000 91 -11.0759 2.00000 92 -11.0745 2.00000 93 -11.0576 2.00000 94 -11.0562 2.00000 95 -9.4171 2.00000 96 -9.2418 2.00000 97 -9.2233 2.00000 98 -9.1775 2.00000 99 -9.0435 2.00000 100 -8.9798 2.00000 101 -8.9465 2.00000 102 -8.7933 2.00000 103 -7.9504 2.00000 104 -7.8706 2.00000 105 -7.8672 2.00000 106 -7.6918 2.00000 107 -7.6906 2.00000 108 -7.6366 2.00000 109 -7.5492 2.00000 110 -7.5167 2.00000 111 -7.5161 2.00000 112 -7.4723 2.00000 113 -7.4565 2.00000 114 -7.4418 2.00000 115 -7.4396 2.00000 116 -7.3938 2.00000 117 -7.3682 2.00000 118 -7.3559 2.00000 119 -7.3143 2.00000 120 -7.2705 2.00000 121 -7.2490 2.00000 122 -7.2109 2.00000 123 -7.1936 2.00000 124 -7.1271 2.00000 125 -7.0935 2.00000 126 -6.9806 2.00000 127 -6.9165 2.00000 128 -6.9119 2.00000 129 -6.7849 2.00000 130 -6.7341 2.00000 131 -6.6992 2.00000 132 -6.6637 2.00000 133 -6.6061 2.00000 134 -6.5855 2.00000 135 -6.5686 2.00000 136 -6.4933 2.00000 137 -6.3902 2.00000 138 -6.3669 2.00000 139 -6.3539 2.00000 140 -6.3080 2.00000 141 -6.2992 2.00000 142 -6.1867 2.00000 143 -6.1639 2.00000 144 -6.1374 2.00000 145 -5.9928 2.00000 146 -5.9719 2.00000 147 -5.7745 2.00000 148 -5.7368 2.00000 149 -5.3219 2.00000 150 -5.2582 2.00000 151 -5.0406 2.00000 152 -5.0250 2.00000 153 -4.9412 2.00000 154 -4.8966 2.00000 155 -4.8203 2.00000 156 -4.8161 2.00000 157 -4.7858 2.00000 158 -4.6665 2.00000 159 -4.5377 2.00000 160 -4.4967 2.00000 161 -4.4947 2.00000 162 -4.4440 2.00000 163 -4.4407 2.00000 164 -4.4011 2.00000 165 -4.3542 2.00000 166 -4.3400 2.00000 167 -4.2715 2.00000 168 -4.2475 2.00000 169 -3.7939 2.00000 170 -3.7666 2.00000 171 -3.7479 2.00000 172 -3.6355 2.00000 173 -3.6255 2.00000 174 -3.5638 2.00000 175 -3.4875 2.00000 176 -3.4438 2.00000 177 -3.4196 2.00000 178 -3.3865 2.00000 179 -3.3675 2.00000 180 -3.3497 2.00000 181 -3.3430 2.00000 182 -3.2636 2.00000 183 -3.2558 2.00000 184 -3.2430 2.00000 185 -3.1981 2.00000 186 -3.1889 2.00000 187 -3.1886 2.00000 188 -3.1549 2.00000 189 -3.1541 2.00000 190 -3.1129 2.00000 191 -3.1105 2.00000 192 -3.0917 2.00000 193 -3.0131 2.00000 194 -2.9905 2.00000 195 -2.9824 2.00000 196 -2.9191 2.00000 197 -2.8965 2.00000 198 -2.8847 2.00000 199 -2.8704 2.00000 200 -2.8043 2.00000 201 -2.7643 2.00000 202 -2.6872 2.00000 203 -2.6627 2.00000 204 -2.6546 2.00000 205 -2.6545 2.00000 206 -2.6435 2.00000 207 -2.5866 2.00000 208 -2.5704 2.00000 209 -2.4158 2.00000 210 -2.4019 2.00000 211 -2.3015 2.00000 212 -2.2386 2.00000 213 -2.2363 2.00000 214 -2.2119 2.00000 215 -2.2034 2.00000 216 -2.1777 2.00000 217 -2.1456 2.00000 218 -2.0725 2.00000 219 -1.9943 2.00000 220 -1.9853 2.00000 221 -1.9388 2.00000 222 -1.8944 2.00000 223 -1.8865 2.00000 224 -1.8824 2.00000 225 -1.7428 2.00000 226 -1.7309 2.00000 227 -1.7285 2.00000 228 -1.7225 2.00000 229 -1.5406 2.00000 230 -1.5338 2.00000 231 -1.5147 2.00000 232 -1.5111 2.00000 233 -1.5055 2.00000 234 -1.4573 2.00000 235 -1.3948 2.00000 236 -1.3802 2.00000 237 -1.3010 2.00000 238 -1.2755 2.00000 239 -1.2325 2.00000 240 -1.2039 2.00000 241 -1.2005 2.00000 242 -1.1652 2.00000 243 -1.1590 2.00000 244 -1.1530 2.00000 245 -1.1446 2.00000 246 -1.1243 2.00000 247 -1.0984 2.00000 248 -1.0669 2.00000 249 -1.0619 2.00000 250 -1.0332 2.00000 251 -1.0052 2.00000 252 -0.9919 2.00000 253 -0.9836 2.00000 254 -0.9610 2.00000 255 -0.9562 2.00000 256 -0.9441 2.00000 257 -0.9427 2.00000 258 -0.9338 2.00000 259 -0.9210 2.00000 260 -0.8950 2.00000 261 -0.8916 2.00000 262 -0.8697 2.00000 263 -0.8415 2.00000 264 -0.8411 2.00000 265 -0.8343 2.00000 266 -0.7897 2.00000 267 -0.7545 2.00000 268 -0.7401 2.00000 269 -0.7372 2.00000 270 -0.7296 2.00000 271 -0.7241 2.00000 272 -0.6801 2.00000 273 -0.6556 2.00000 274 -0.6401 2.00000 275 -0.6210 2.00000 276 -0.5815 2.00000 277 -0.5725 2.00000 278 -0.5346 2.00000 279 -0.3323 2.00000 280 -0.3090 2.00000 281 5.2915 0.00000 282 5.4568 0.00000 283 6.2419 0.00000 284 6.2656 0.00000 285 6.3857 0.00000 286 6.5045 0.00000 287 6.6805 0.00000 288 6.7929 0.00000 289 6.8180 0.00000 290 6.8667 0.00000 291 7.0025 0.00000 292 7.0549 0.00000 293 7.0734 0.00000 294 7.1715 0.00000 295 7.2513 0.00000 296 7.2901 0.00000 297 7.2944 0.00000 298 7.3685 0.00000 299 7.3861 0.00000 300 7.5336 0.00000 301 7.6227 0.00000 302 7.6276 0.00000 303 7.7050 0.00000 304 7.7803 0.00000 305 7.7859 0.00000 306 7.8014 0.00000 307 7.8593 0.00000 308 7.9330 0.00000 309 7.9910 0.00000 310 7.9994 0.00000 311 8.0328 0.00000 312 8.0448 0.00000 313 8.0728 0.00000 314 8.0826 0.00000 315 8.1055 0.00000 316 8.2016 0.00000 317 8.2055 0.00000 318 8.2535 0.00000 319 8.2607 0.00000 320 8.2889 0.00000 321 8.3106 0.00000 322 8.3225 0.00000 323 8.4258 0.00000 324 8.4413 0.00000 325 8.4579 0.00000 326 8.4606 0.00000 327 8.4866 0.00000 328 8.5875 0.00000 329 8.5999 0.00000 330 8.6091 0.00000 331 8.6562 0.00000 332 8.6907 0.00000 333 8.7488 0.00000 334 8.7512 0.00000 335 8.7935 0.00000 336 8.8019 0.00000 337 8.8220 0.00000 338 8.8389 0.00000 339 8.8496 0.00000 340 8.9007 0.00000 341 8.9139 0.00000 342 8.9347 0.00000 343 8.9429 0.00000 344 8.9463 0.00000 345 9.0091 0.00000 346 9.0578 0.00000 347 9.0592 0.00000 348 9.0697 0.00000 349 9.1113 0.00000 350 9.1439 0.00000 351 9.1830 0.00000 352 9.2245 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0546 2.00000 2 -28.0546 2.00000 3 -27.7276 2.00000 4 -27.7276 2.00000 5 -27.5862 2.00000 6 -27.5862 2.00000 7 -27.5777 2.00000 8 -27.5777 2.00000 9 -23.4497 2.00000 10 -23.4411 2.00000 11 -23.3940 2.00000 12 -23.3880 2.00000 13 -23.1977 2.00000 14 -23.1914 2.00000 15 -23.1286 2.00000 16 -23.1252 2.00000 17 -19.9138 2.00000 18 -19.8543 2.00000 19 -19.8537 2.00000 20 -19.7662 2.00000 21 -19.7364 2.00000 22 -19.7318 2.00000 23 -19.7235 2.00000 24 -19.7011 2.00000 25 -19.6603 2.00000 26 -19.6505 2.00000 27 -19.6458 2.00000 28 -19.6094 2.00000 29 -19.5934 2.00000 30 -19.5933 2.00000 31 -19.5173 2.00000 32 -19.5128 2.00000 33 -19.5056 2.00000 34 -19.5040 2.00000 35 -19.4679 2.00000 36 -19.4671 2.00000 37 -19.2883 2.00000 38 -19.2606 2.00000 39 -19.2309 2.00000 40 -19.2175 2.00000 41 -19.1987 2.00000 42 -19.1979 2.00000 43 -19.1911 2.00000 44 -19.1728 2.00000 45 -19.1696 2.00000 46 -19.1306 2.00000 47 -19.0958 2.00000 48 -19.0818 2.00000 49 -19.0621 2.00000 50 -19.0548 2.00000 51 -19.0140 2.00000 52 -19.0019 2.00000 53 -18.9966 2.00000 54 -18.9849 2.00000 55 -18.9338 2.00000 56 -18.9312 2.00000 57 -18.9307 2.00000 58 -18.9176 2.00000 59 -18.8854 2.00000 60 -18.8622 2.00000 61 -18.8215 2.00000 62 -18.7955 2.00000 63 -13.4049 2.00000 64 -13.4046 2.00000 65 -12.8530 2.00000 66 -12.8525 2.00000 67 -12.7977 2.00000 68 -12.7974 2.00000 69 -12.6828 2.00000 70 -12.6826 2.00000 71 -11.5701 2.00000 72 -11.5699 2.00000 73 -11.5589 2.00000 74 -11.5582 2.00000 75 -11.5281 2.00000 76 -11.5278 2.00000 77 -11.2544 2.00000 78 -11.2543 2.00000 79 -11.2347 2.00000 80 -11.2341 2.00000 81 -11.2206 2.00000 82 -11.2200 2.00000 83 -11.1770 2.00000 84 -11.1769 2.00000 85 -11.1330 2.00000 86 -11.1329 2.00000 87 -11.1034 2.00000 88 -11.1033 2.00000 89 -11.0787 2.00000 90 -11.0786 2.00000 91 -11.0747 2.00000 92 -11.0747 2.00000 93 -11.0569 2.00000 94 -11.0568 2.00000 95 -9.4202 2.00000 96 -9.2382 2.00000 97 -9.2180 2.00000 98 -9.1707 2.00000 99 -9.0450 2.00000 100 -8.9928 2.00000 101 -8.9502 2.00000 102 -8.7875 2.00000 103 -7.9508 2.00000 104 -7.8722 2.00000 105 -7.8637 2.00000 106 -7.6997 2.00000 107 -7.6937 2.00000 108 -7.6037 2.00000 109 -7.5763 2.00000 110 -7.5526 2.00000 111 -7.5113 2.00000 112 -7.4722 2.00000 113 -7.4470 2.00000 114 -7.4304 2.00000 115 -7.4046 2.00000 116 -7.3989 2.00000 117 -7.3815 2.00000 118 -7.3491 2.00000 119 -7.3120 2.00000 120 -7.2704 2.00000 121 -7.2459 2.00000 122 -7.2068 2.00000 123 -7.1966 2.00000 124 -7.1293 2.00000 125 -7.1120 2.00000 126 -6.9741 2.00000 127 -6.9159 2.00000 128 -6.8993 2.00000 129 -6.7774 2.00000 130 -6.7544 2.00000 131 -6.7175 2.00000 132 -6.6768 2.00000 133 -6.5998 2.00000 134 -6.5755 2.00000 135 -6.5689 2.00000 136 -6.5065 2.00000 137 -6.3717 2.00000 138 -6.3692 2.00000 139 -6.3234 2.00000 140 -6.3201 2.00000 141 -6.3017 2.00000 142 -6.1881 2.00000 143 -6.1587 2.00000 144 -6.1510 2.00000 145 -5.9854 2.00000 146 -5.9783 2.00000 147 -5.7616 2.00000 148 -5.7495 2.00000 149 -5.2985 2.00000 150 -5.2722 2.00000 151 -5.0623 2.00000 152 -5.0187 2.00000 153 -4.9178 2.00000 154 -4.8906 2.00000 155 -4.8573 2.00000 156 -4.8188 2.00000 157 -4.7314 2.00000 158 -4.7199 2.00000 159 -4.5108 2.00000 160 -4.5036 2.00000 161 -4.4830 2.00000 162 -4.4557 2.00000 163 -4.4183 2.00000 164 -4.4098 2.00000 165 -4.3725 2.00000 166 -4.3567 2.00000 167 -4.2685 2.00000 168 -4.2480 2.00000 169 -3.8062 2.00000 170 -3.7673 2.00000 171 -3.7289 2.00000 172 -3.6387 2.00000 173 -3.6138 2.00000 174 -3.5712 2.00000 175 -3.4935 2.00000 176 -3.4393 2.00000 177 -3.4049 2.00000 178 -3.3892 2.00000 179 -3.3639 2.00000 180 -3.3614 2.00000 181 -3.3489 2.00000 182 -3.2707 2.00000 183 -3.2584 2.00000 184 -3.2384 2.00000 185 -3.2054 2.00000 186 -3.1937 2.00000 187 -3.1865 2.00000 188 -3.1534 2.00000 189 -3.1322 2.00000 190 -3.1145 2.00000 191 -3.1114 2.00000 192 -3.0779 2.00000 193 -3.0318 2.00000 194 -2.9704 2.00000 195 -2.9561 2.00000 196 -2.9428 2.00000 197 -2.8892 2.00000 198 -2.8610 2.00000 199 -2.8360 2.00000 200 -2.8074 2.00000 201 -2.7714 2.00000 202 -2.7656 2.00000 203 -2.6785 2.00000 204 -2.6632 2.00000 205 -2.6321 2.00000 206 -2.6122 2.00000 207 -2.5932 2.00000 208 -2.5907 2.00000 209 -2.4134 2.00000 210 -2.3848 2.00000 211 -2.2883 2.00000 212 -2.2568 2.00000 213 -2.2272 2.00000 214 -2.2124 2.00000 215 -2.1964 2.00000 216 -2.1675 2.00000 217 -2.1621 2.00000 218 -2.0784 2.00000 219 -1.9985 2.00000 220 -1.9881 2.00000 221 -1.9351 2.00000 222 -1.9139 2.00000 223 -1.8866 2.00000 224 -1.8699 2.00000 225 -1.7480 2.00000 226 -1.7386 2.00000 227 -1.7334 2.00000 228 -1.7284 2.00000 229 -1.5350 2.00000 230 -1.5285 2.00000 231 -1.5264 2.00000 232 -1.5060 2.00000 233 -1.4759 2.00000 234 -1.4633 2.00000 235 -1.4016 2.00000 236 -1.3646 2.00000 237 -1.2973 2.00000 238 -1.2949 2.00000 239 -1.2252 2.00000 240 -1.2058 2.00000 241 -1.1843 2.00000 242 -1.1818 2.00000 243 -1.1702 2.00000 244 -1.1523 2.00000 245 -1.1425 2.00000 246 -1.1368 2.00000 247 -1.0993 2.00000 248 -1.0580 2.00000 249 -1.0426 2.00000 250 -1.0316 2.00000 251 -1.0249 2.00000 252 -1.0037 2.00000 253 -0.9929 2.00000 254 -0.9763 2.00000 255 -0.9651 2.00000 256 -0.9584 2.00000 257 -0.9521 2.00000 258 -0.8978 2.00000 259 -0.8957 2.00000 260 -0.8874 2.00000 261 -0.8693 2.00000 262 -0.8679 2.00000 263 -0.8281 2.00000 264 -0.8277 2.00000 265 -0.8067 2.00000 266 -0.8042 2.00000 267 -0.7840 2.00000 268 -0.7638 2.00000 269 -0.7312 2.00000 270 -0.7295 2.00000 271 -0.7170 2.00000 272 -0.6912 2.00000 273 -0.6714 2.00000 274 -0.6416 2.00000 275 -0.6315 2.00000 276 -0.5679 2.00000 277 -0.5644 2.00000 278 -0.5263 2.00000 279 -0.3300 2.00000 280 -0.3251 2.00000 281 5.4674 0.00000 282 5.7022 0.00000 283 5.8203 0.00000 284 5.9048 0.00000 285 6.4379 0.00000 286 6.4658 0.00000 287 6.6512 0.00000 288 6.8132 0.00000 289 6.8222 0.00000 290 6.9413 0.00000 291 7.0397 0.00000 292 7.0787 0.00000 293 7.2071 0.00000 294 7.2543 0.00000 295 7.2630 0.00000 296 7.3157 0.00000 297 7.3704 0.00000 298 7.4529 0.00000 299 7.4941 0.00000 300 7.5627 0.00000 301 7.5995 0.00000 302 7.6163 0.00000 303 7.6287 0.00000 304 7.7763 0.00000 305 7.8188 0.00000 306 7.8551 0.00000 307 7.8661 0.00000 308 7.8965 0.00000 309 7.9366 0.00000 310 7.9666 0.00000 311 8.0172 0.00000 312 8.0465 0.00000 313 8.0710 0.00000 314 8.0753 0.00000 315 8.1381 0.00000 316 8.1720 0.00000 317 8.1755 0.00000 318 8.1932 0.00000 319 8.2210 0.00000 320 8.2443 0.00000 321 8.3582 0.00000 322 8.3807 0.00000 323 8.4064 0.00000 324 8.4153 0.00000 325 8.4225 0.00000 326 8.4662 0.00000 327 8.5173 0.00000 328 8.5346 0.00000 329 8.5373 0.00000 330 8.5406 0.00000 331 8.6284 0.00000 332 8.6678 0.00000 333 8.6801 0.00000 334 8.7287 0.00000 335 8.7491 0.00000 336 8.7911 0.00000 337 8.7938 0.00000 338 8.8109 0.00000 339 8.8382 0.00000 340 8.8969 0.00000 341 8.9201 0.00000 342 8.9816 0.00000 343 9.0184 0.00000 344 9.0431 0.00000 345 9.0449 0.00000 346 9.0859 0.00000 347 9.1146 0.00000 348 9.1306 0.00000 349 9.1505 0.00000 350 9.2104 0.00000 351 9.2209 0.00000 352 9.2405 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0546 2.00000 2 -28.0546 2.00000 3 -27.7276 2.00000 4 -27.7276 2.00000 5 -27.5863 2.00000 6 -27.5862 2.00000 7 -27.5778 2.00000 8 -27.5777 2.00000 9 -23.4489 2.00000 10 -23.4419 2.00000 11 -23.3949 2.00000 12 -23.3872 2.00000 13 -23.1983 2.00000 14 -23.1908 2.00000 15 -23.1280 2.00000 16 -23.1258 2.00000 17 -19.9143 2.00000 18 -19.8543 2.00000 19 -19.8535 2.00000 20 -19.7614 2.00000 21 -19.7358 2.00000 22 -19.7310 2.00000 23 -19.7278 2.00000 24 -19.7062 2.00000 25 -19.6638 2.00000 26 -19.6509 2.00000 27 -19.6333 2.00000 28 -19.6087 2.00000 29 -19.5984 2.00000 30 -19.5957 2.00000 31 -19.5177 2.00000 32 -19.5140 2.00000 33 -19.5040 2.00000 34 -19.5033 2.00000 35 -19.4682 2.00000 36 -19.4663 2.00000 37 -19.2850 2.00000 38 -19.2618 2.00000 39 -19.2330 2.00000 40 -19.2186 2.00000 41 -19.2022 2.00000 42 -19.1958 2.00000 43 -19.1921 2.00000 44 -19.1745 2.00000 45 -19.1711 2.00000 46 -19.1272 2.00000 47 -19.0845 2.00000 48 -19.0813 2.00000 49 -19.0630 2.00000 50 -19.0603 2.00000 51 -19.0146 2.00000 52 -19.0022 2.00000 53 -18.9982 2.00000 54 -18.9847 2.00000 55 -18.9352 2.00000 56 -18.9323 2.00000 57 -18.9290 2.00000 58 -18.9168 2.00000 59 -18.8853 2.00000 60 -18.8621 2.00000 61 -18.8212 2.00000 62 -18.7959 2.00000 63 -13.4052 2.00000 64 -13.4043 2.00000 65 -12.8548 2.00000 66 -12.8507 2.00000 67 -12.7978 2.00000 68 -12.7970 2.00000 69 -12.6862 2.00000 70 -12.6793 2.00000 71 -11.5701 2.00000 72 -11.5700 2.00000 73 -11.5602 2.00000 74 -11.5569 2.00000 75 -11.5281 2.00000 76 -11.5278 2.00000 77 -11.2550 2.00000 78 -11.2537 2.00000 79 -11.2358 2.00000 80 -11.2320 2.00000 81 -11.2211 2.00000 82 -11.2206 2.00000 83 -11.1819 2.00000 84 -11.1718 2.00000 85 -11.1351 2.00000 86 -11.1314 2.00000 87 -11.1063 2.00000 88 -11.1007 2.00000 89 -11.0801 2.00000 90 -11.0760 2.00000 91 -11.0757 2.00000 92 -11.0748 2.00000 93 -11.0575 2.00000 94 -11.0562 2.00000 95 -9.4228 2.00000 96 -9.2353 2.00000 97 -9.2147 2.00000 98 -9.1581 2.00000 99 -9.0530 2.00000 100 -8.9993 2.00000 101 -8.9569 2.00000 102 -8.7822 2.00000 103 -7.9521 2.00000 104 -7.8730 2.00000 105 -7.8618 2.00000 106 -7.7108 2.00000 107 -7.6821 2.00000 108 -7.6077 2.00000 109 -7.5808 2.00000 110 -7.5488 2.00000 111 -7.5251 2.00000 112 -7.4396 2.00000 113 -7.4377 2.00000 114 -7.4234 2.00000 115 -7.4216 2.00000 116 -7.4170 2.00000 117 -7.3645 2.00000 118 -7.3261 2.00000 119 -7.3219 2.00000 120 -7.3010 2.00000 121 -7.2343 2.00000 122 -7.2162 2.00000 123 -7.1896 2.00000 124 -7.1516 2.00000 125 -7.0967 2.00000 126 -6.9695 2.00000 127 -6.9005 2.00000 128 -6.8765 2.00000 129 -6.7979 2.00000 130 -6.7818 2.00000 131 -6.7133 2.00000 132 -6.6618 2.00000 133 -6.6327 2.00000 134 -6.6134 2.00000 135 -6.5379 2.00000 136 -6.4907 2.00000 137 -6.3673 2.00000 138 -6.3432 2.00000 139 -6.3293 2.00000 140 -6.3265 2.00000 141 -6.3021 2.00000 142 -6.1861 2.00000 143 -6.1803 2.00000 144 -6.1361 2.00000 145 -6.0002 2.00000 146 -5.9598 2.00000 147 -5.7634 2.00000 148 -5.7527 2.00000 149 -5.3213 2.00000 150 -5.2209 2.00000 151 -5.0871 2.00000 152 -5.0127 2.00000 153 -4.9127 2.00000 154 -4.8937 2.00000 155 -4.8857 2.00000 156 -4.8043 2.00000 157 -4.7784 2.00000 158 -4.6660 2.00000 159 -4.4999 2.00000 160 -4.4991 2.00000 161 -4.4882 2.00000 162 -4.4602 2.00000 163 -4.4386 2.00000 164 -4.3999 2.00000 165 -4.3780 2.00000 166 -4.3654 2.00000 167 -4.2611 2.00000 168 -4.2551 2.00000 169 -3.8002 2.00000 170 -3.7670 2.00000 171 -3.7482 2.00000 172 -3.6574 2.00000 173 -3.5795 2.00000 174 -3.5651 2.00000 175 -3.4797 2.00000 176 -3.4124 2.00000 177 -3.4003 2.00000 178 -3.3963 2.00000 179 -3.3869 2.00000 180 -3.3614 2.00000 181 -3.3349 2.00000 182 -3.2969 2.00000 183 -3.2758 2.00000 184 -3.2204 2.00000 185 -3.1943 2.00000 186 -3.1912 2.00000 187 -3.1734 2.00000 188 -3.1605 2.00000 189 -3.1230 2.00000 190 -3.1192 2.00000 191 -3.1065 2.00000 192 -3.0826 2.00000 193 -3.0158 2.00000 194 -2.9876 2.00000 195 -2.9872 2.00000 196 -2.9378 2.00000 197 -2.9004 2.00000 198 -2.8506 2.00000 199 -2.8361 2.00000 200 -2.7952 2.00000 201 -2.7727 2.00000 202 -2.7621 2.00000 203 -2.6742 2.00000 204 -2.6654 2.00000 205 -2.6367 2.00000 206 -2.6029 2.00000 207 -2.5923 2.00000 208 -2.5812 2.00000 209 -2.4459 2.00000 210 -2.3652 2.00000 211 -2.2737 2.00000 212 -2.2689 2.00000 213 -2.2340 2.00000 214 -2.1991 2.00000 215 -2.1925 2.00000 216 -2.1812 2.00000 217 -2.1638 2.00000 218 -2.0686 2.00000 219 -1.9978 2.00000 220 -1.9882 2.00000 221 -1.9320 2.00000 222 -1.9294 2.00000 223 -1.8864 2.00000 224 -1.8809 2.00000 225 -1.7665 2.00000 226 -1.7432 2.00000 227 -1.7308 2.00000 228 -1.7226 2.00000 229 -1.5349 2.00000 230 -1.5305 2.00000 231 -1.5202 2.00000 232 -1.5056 2.00000 233 -1.4640 2.00000 234 -1.4590 2.00000 235 -1.3908 2.00000 236 -1.3573 2.00000 237 -1.3009 2.00000 238 -1.2826 2.00000 239 -1.2487 2.00000 240 -1.2245 2.00000 241 -1.2037 2.00000 242 -1.1956 2.00000 243 -1.1728 2.00000 244 -1.1524 2.00000 245 -1.1517 2.00000 246 -1.1423 2.00000 247 -1.0731 2.00000 248 -1.0683 2.00000 249 -1.0562 2.00000 250 -1.0339 2.00000 251 -1.0224 2.00000 252 -0.9879 2.00000 253 -0.9798 2.00000 254 -0.9638 2.00000 255 -0.9432 2.00000 256 -0.9298 2.00000 257 -0.9278 2.00000 258 -0.9178 2.00000 259 -0.9005 2.00000 260 -0.9000 2.00000 261 -0.8680 2.00000 262 -0.8645 2.00000 263 -0.8596 2.00000 264 -0.8240 2.00000 265 -0.8080 2.00000 266 -0.8020 2.00000 267 -0.7685 2.00000 268 -0.7609 2.00000 269 -0.7426 2.00000 270 -0.7243 2.00000 271 -0.7240 2.00000 272 -0.6799 2.00000 273 -0.6673 2.00000 274 -0.6584 2.00000 275 -0.6401 2.00000 276 -0.5859 2.00000 277 -0.5543 2.00000 278 -0.5198 2.00000 279 -0.3319 2.00000 280 -0.3182 2.00000 281 5.5702 0.00000 282 5.6972 0.00000 283 6.0008 0.00000 284 6.0386 0.00000 285 6.1040 0.00000 286 6.1728 0.00000 287 6.4520 0.00000 288 6.6537 0.00000 289 7.0082 0.00000 290 7.0151 0.00000 291 7.1116 0.00000 292 7.1535 0.00000 293 7.1920 0.00000 294 7.3502 0.00000 295 7.3885 0.00000 296 7.4093 0.00000 297 7.4260 0.00000 298 7.4298 0.00000 299 7.4784 0.00000 300 7.5608 0.00000 301 7.5782 0.00000 302 7.6996 0.00000 303 7.7354 0.00000 304 7.7715 0.00000 305 7.8065 0.00000 306 7.8205 0.00000 307 7.8458 0.00000 308 7.8719 0.00000 309 7.9679 0.00000 310 7.9986 0.00000 311 8.0028 0.00000 312 8.0440 0.00000 313 8.0624 0.00000 314 8.0765 0.00000 315 8.0949 0.00000 316 8.1198 0.00000 317 8.2025 0.00000 318 8.2059 0.00000 319 8.2227 0.00000 320 8.2639 0.00000 321 8.2936 0.00000 322 8.3239 0.00000 323 8.3753 0.00000 324 8.3983 0.00000 325 8.4636 0.00000 326 8.4686 0.00000 327 8.4798 0.00000 328 8.5189 0.00000 329 8.5196 0.00000 330 8.5636 0.00000 331 8.5706 0.00000 332 8.6170 0.00000 333 8.6497 0.00000 334 8.7420 0.00000 335 8.7549 0.00000 336 8.7830 0.00000 337 8.8110 0.00000 338 8.8349 0.00000 339 8.8718 0.00000 340 8.8928 0.00000 341 8.9048 0.00000 342 8.9142 0.00000 343 8.9407 0.00000 344 9.0458 0.00000 345 9.0534 0.00000 346 9.1277 0.00000 347 9.1401 0.00000 348 9.1510 0.00000 349 9.2005 0.00000 350 9.2138 0.00000 351 9.2401 0.00000 352 9.2887 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.720 0.136 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.136 -2.150 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.743 0.000 0.000 -16.497 0.000 0.000 -0.000 -0.001 0.000 -16.746 0.002 0.000 -16.500 0.002 -0.002 -0.002 0.000 0.002 -16.746 0.000 0.002 -16.499 0.000 0.000 -16.497 0.000 0.000 -16.247 0.000 0.000 -0.000 -0.001 0.000 -16.500 0.002 0.000 -16.250 0.001 -0.002 -0.002 0.000 0.002 -16.499 0.000 0.001 -16.249 0.000 0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.007 -0.032 0.000 0.008 0.032 0.000 0.000 0.001 -0.001 0.001 -0.006 0.218 0.000 0.049 0.020 0.000 -0.044 -0.004 0.000 0.000 -0.001 -0.000 -0.001 0.000 0.000 3.416 0.000 0.000 -1.382 0.000 0.000 0.035 0.000 0.000 0.000 0.000 -0.007 0.049 0.000 3.167 0.028 0.000 -1.175 -0.014 0.000 0.000 0.026 -0.012 -0.001 -0.032 0.020 0.000 0.028 3.275 0.000 -0.014 -1.268 0.000 0.000 -0.019 -0.009 -0.008 0.000 0.000 -1.382 0.000 0.000 1.360 0.000 0.000 -0.027 -0.001 0.000 0.000 0.000 0.008 -0.044 0.000 -1.175 -0.014 0.000 1.193 0.001 0.000 0.000 -0.021 0.014 0.001 0.032 -0.004 0.000 -0.014 -1.268 0.000 0.001 1.271 0.000 0.000 0.014 0.008 0.010 0.000 0.000 0.035 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.026 -0.019 0.000 -0.021 0.014 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.012 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.001 -0.008 0.000 0.001 0.010 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994809 Edisp (eV): -12.71846 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.94729 1159.94729 1159.94729 Ewald -5491.22266 -8417.16611 -7158.66958 -0.00000 0.00000 426.88547 Hartree 5777.95960 3853.23727 4380.57657 -0.00006 0.00001 289.27788 E(xc) -2509.83734 -2514.59415 -2510.45633 0.00015 0.00003 1.30988 Local -8580.96307 -3947.77697 -5498.60872 0.00193 0.00000 -693.41762 n-local -688.48342 -697.38637 -686.81762 -0.01465 0.00012 -1.71505 augment 157.55285 171.15892 155.20618 -0.00237 -0.00014 -0.46994 Kinetic 10188.00211 10406.91978 10173.21993 0.06024 0.00244 -21.68914 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.75095 -15.15017 -13.73671 -0.00000 0.00000 0.39242 ------------------------------------------------------------------------------------- Total -0.79559 -0.81051 0.66102 0.00000 0.00000 0.57389 in kB -0.85627 -0.87233 0.71144 0.00000 0.00000 0.61767 external pressure = -0.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.63 direct lattice vectors reciprocal lattice vectors 19.806880414 0.000000000 -0.214956567 0.050540752 -0.062839704 0.004906240 9.903440207 7.956752966 -0.107478284 0.000000000 0.125679408 0.000000000 -0.917909441 0.000000000 9.455678956 0.001148946 0.000000000 0.105868086 length of vectors 19.808046801 12.704314121 9.500127487 0.080791504 0.125679408 0.105874320 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.118E+03 -.373E-05 0.486E+02 0.117E+03 0.207E-11 -.488E+02 0.725E+00 0.000E+00 0.221E+00 -.633E-02 0.113E-06 0.131E-03 0.118E+03 0.373E-05 -.486E+02 -.117E+03 -.250E-11 0.488E+02 -.725E+00 0.000E+00 -.221E+00 0.633E-02 -.113E-06 -.131E-03 -.139E+03 -.107E-04 0.700E+02 0.139E+03 -.197E-11 -.697E+02 0.378E+00 0.000E+00 -.233E+00 0.286E-02 0.416E-07 0.135E-02 0.139E+03 0.107E-04 -.700E+02 -.139E+03 0.939E-12 0.697E+02 -.378E+00 0.000E+00 0.233E+00 -.286E-02 -.416E-07 -.135E-02 -.292E+02 -.747E+02 -.616E+02 0.287E+02 0.743E+02 0.621E+02 0.403E+00 0.453E+00 -.397E+00 -.432E-02 0.217E-02 -.493E-03 0.292E+02 -.747E+02 0.616E+02 -.287E+02 0.743E+02 -.621E+02 -.403E+00 0.453E+00 0.397E+00 0.432E-02 0.217E-02 0.493E-03 0.292E+02 0.747E+02 0.616E+02 -.287E+02 -.743E+02 -.621E+02 -.403E+00 -.453E+00 0.397E+00 0.432E-02 -.217E-02 0.493E-03 -.292E+02 0.747E+02 -.616E+02 0.287E+02 -.743E+02 0.621E+02 0.403E+00 -.453E+00 -.397E+00 -.432E-02 -.217E-02 -.493E-03 -.781E-12 0.458E-13 -.225E-11 -.212E-13 -.184E-12 -.132E-13 0.252E-27 0.000E+00 -.404E-27 -.787E-12 0.442E-13 0.265E-12 0.846E-14 0.962E-13 0.118E-13 -.396E-12 0.113E-11 0.551E-12 0.101E-27 0.000E+00 -.202E-27 -.477E-12 0.275E-12 -.683E-12 -.399E-13 -.425E-13 -.449E-13 0.210E-12 0.196E-12 0.525E-12 -.505E-28 0.000E+00 0.000E+00 0.367E-12 -.640E-12 0.997E-12 -.401E-12 -.480E-12 0.178E-11 0.604E-13 0.154E-13 0.199E-13 0.303E-27 0.000E+00 -.808E-27 0.277E-12 0.760E-12 0.100E-11 0.220E+00 -.256E+01 -.166E-01 -.287E+00 0.267E+01 -.243E+00 0.786E-01 -.132E+00 0.261E+00 0.192E-03 0.701E-03 -.352E-03 -.220E+00 -.256E+01 0.166E-01 0.287E+00 0.267E+01 0.243E+00 -.786E-01 -.132E+00 -.261E+00 -.192E-03 0.701E-03 0.352E-03 -.220E+00 0.256E+01 0.166E-01 0.287E+00 -.267E+01 0.243E+00 -.786E-01 0.132E+00 -.261E+00 -.192E-03 -.701E-03 0.352E-03 0.220E+00 0.256E+01 -.166E-01 -.287E+00 -.267E+01 -.243E+00 0.786E-01 0.132E+00 0.261E+00 0.192E-03 -.701E-03 -.352E-03 -.465E+02 -.324E+01 -.748E+01 0.453E+02 0.134E+01 0.784E+01 0.116E+01 0.187E+01 -.410E+00 -.274E-02 0.291E-02 0.293E-03 0.465E+02 -.324E+01 0.748E+01 -.453E+02 0.134E+01 -.784E+01 -.116E+01 0.187E+01 0.410E+00 0.274E-02 0.291E-02 -.292E-03 0.465E+02 0.324E+01 0.748E+01 -.453E+02 -.134E+01 -.784E+01 -.116E+01 -.187E+01 0.410E+00 0.274E-02 -.291E-02 -.293E-03 -.465E+02 0.324E+01 -.748E+01 0.453E+02 -.134E+01 0.784E+01 0.116E+01 -.187E+01 -.410E+00 -.274E-02 -.291E-02 0.292E-03 0.562E+02 -.535E+01 0.758E+01 -.588E+02 0.693E+01 -.783E+01 0.255E+01 -.162E+01 0.301E+00 0.331E-02 0.267E-02 -.270E-02 -.562E+02 -.535E+01 -.758E+01 0.588E+02 0.693E+01 0.783E+01 -.255E+01 -.162E+01 -.301E+00 -.331E-02 0.267E-02 0.270E-02 -.562E+02 0.535E+01 -.758E+01 0.588E+02 -.693E+01 0.783E+01 -.255E+01 0.162E+01 -.301E+00 -.331E-02 -.267E-02 0.270E-02 0.562E+02 0.535E+01 0.758E+01 -.588E+02 -.693E+01 -.783E+01 0.255E+01 0.162E+01 0.301E+00 0.331E-02 -.267E-02 -.270E-02 -.736E+01 -.213E-05 -.510E+02 0.702E+01 -.224E-11 0.512E+02 0.378E+00 0.000E+00 -.816E-01 0.408E-02 0.250E-07 0.199E-02 0.736E+01 0.213E-05 0.510E+02 -.702E+01 -.778E-12 -.512E+02 -.378E+00 0.000E+00 0.816E-01 -.408E-02 -.250E-07 -.199E-02 0.301E+02 -.493E-05 0.597E+02 -.307E+02 -.105E-10 -.602E+02 0.622E+00 0.000E+00 0.565E+00 -.197E-03 0.282E-07 0.113E-02 -.301E+02 0.493E-05 -.597E+02 0.307E+02 0.928E-11 0.602E+02 -.622E+00 0.000E+00 -.565E+00 0.197E-03 -.282E-07 -.113E-02 0.235E+02 -.805E+02 0.313E+02 -.239E+02 0.806E+02 -.317E+02 0.419E+00 -.784E-01 0.368E+00 -.507E-02 0.137E-02 -.180E-02 -.235E+02 -.805E+02 -.313E+02 0.239E+02 0.806E+02 0.317E+02 -.419E+00 -.784E-01 -.368E+00 0.507E-02 0.137E-02 0.180E-02 -.235E+02 0.805E+02 -.313E+02 0.239E+02 -.806E+02 0.317E+02 -.419E+00 0.784E-01 -.368E+00 0.507E-02 -.137E-02 0.180E-02 0.235E+02 0.805E+02 0.313E+02 -.239E+02 -.806E+02 -.317E+02 0.419E+00 0.784E-01 0.368E+00 -.507E-02 -.137E-02 -.180E-02 0.170E+02 -.230E+03 0.998E+02 -.261E+02 0.266E+03 -.120E+03 0.913E+01 -.357E+02 0.201E+02 0.126E-02 0.307E-02 0.464E-02 -.170E+02 -.230E+03 -.998E+02 0.261E+02 0.266E+03 0.120E+03 -.913E+01 -.357E+02 -.201E+02 -.126E-02 0.307E-02 -.464E-02 -.170E+02 0.230E+03 -.998E+02 0.261E+02 -.266E+03 0.120E+03 -.913E+01 0.357E+02 -.201E+02 -.126E-02 -.307E-02 -.464E-02 0.170E+02 0.230E+03 0.998E+02 -.261E+02 -.266E+03 -.120E+03 0.913E+01 0.357E+02 0.201E+02 0.126E-02 -.307E-02 0.464E-02 0.117E+02 0.219E+03 0.108E+03 -.190E+02 -.256E+03 -.130E+03 0.726E+01 0.367E+02 0.222E+02 -.266E-02 0.119E-02 -.200E-02 -.117E+02 0.219E+03 -.108E+03 0.190E+02 -.256E+03 0.130E+03 -.726E+01 0.367E+02 -.222E+02 0.266E-02 0.119E-02 0.200E-02 -.117E+02 -.219E+03 -.108E+03 0.190E+02 0.256E+03 0.130E+03 -.726E+01 -.367E+02 -.222E+02 0.266E-02 -.119E-02 0.200E-02 0.117E+02 -.219E+03 0.108E+03 -.190E+02 0.256E+03 -.130E+03 0.726E+01 -.367E+02 0.222E+02 -.266E-02 -.119E-02 -.200E-02 0.457E+02 0.935E+01 -.226E+03 -.609E+02 -.113E+02 0.267E+03 0.152E+02 0.200E+01 -.409E+02 -.376E-02 0.301E-02 0.499E-03 -.457E+02 0.935E+01 0.226E+03 0.609E+02 -.113E+02 -.267E+03 -.152E+02 0.200E+01 0.409E+02 0.376E-02 0.301E-02 -.499E-03 -.457E+02 -.935E+01 0.226E+03 0.609E+02 0.113E+02 -.267E+03 -.152E+02 -.200E+01 0.409E+02 0.376E-02 -.301E-02 -.499E-03 0.457E+02 -.935E+01 -.226E+03 -.609E+02 0.113E+02 0.267E+03 0.152E+02 -.200E+01 -.409E+02 -.376E-02 -.301E-02 0.499E-03 -.558E+01 -.200E+03 0.103E+03 -.261E+01 0.234E+03 -.121E+03 0.824E+01 -.345E+02 0.175E+02 -.974E-03 0.104E-02 -.356E-03 0.558E+01 -.200E+03 -.103E+03 0.261E+01 0.234E+03 0.121E+03 -.824E+01 -.345E+02 -.175E+02 0.974E-03 0.104E-02 0.356E-03 0.558E+01 0.200E+03 -.103E+03 0.261E+01 -.234E+03 0.121E+03 -.824E+01 0.345E+02 -.175E+02 0.974E-03 -.104E-02 0.356E-03 -.558E+01 0.200E+03 0.103E+03 -.261E+01 -.234E+03 -.121E+03 0.824E+01 0.345E+02 0.175E+02 -.974E-03 -.104E-02 -.356E-03 0.372E+01 0.190E+03 0.110E+03 -.149E+02 -.222E+03 -.126E+03 0.113E+02 0.314E+02 0.169E+02 0.372E-03 0.599E-02 -.872E-03 -.372E+01 0.190E+03 -.110E+03 0.149E+02 -.222E+03 0.126E+03 -.113E+02 0.314E+02 -.169E+02 -.372E-03 0.599E-02 0.871E-03 -.372E+01 -.190E+03 -.110E+03 0.149E+02 0.222E+03 0.126E+03 -.113E+02 -.314E+02 -.169E+02 -.372E-03 -.599E-02 0.872E-03 0.372E+01 -.190E+03 0.110E+03 -.149E+02 0.222E+03 -.126E+03 0.113E+02 -.314E+02 0.169E+02 0.372E-03 -.599E-02 -.871E-03 0.220E+02 -.176E+02 -.220E+03 -.353E+02 0.188E+02 0.259E+03 0.133E+02 -.117E+01 -.393E+02 0.122E-02 0.159E-02 -.658E-02 -.220E+02 -.176E+02 0.220E+03 0.353E+02 0.188E+02 -.259E+03 -.133E+02 -.117E+01 0.393E+02 -.122E-02 0.159E-02 0.658E-02 -.220E+02 0.176E+02 0.220E+03 0.353E+02 -.188E+02 -.259E+03 -.133E+02 0.117E+01 0.393E+02 -.122E-02 -.159E-02 0.658E-02 0.220E+02 0.176E+02 -.220E+03 -.353E+02 -.188E+02 0.259E+03 0.133E+02 0.117E+01 -.393E+02 0.122E-02 -.159E-02 -.658E-02 -.237E+03 -.503E+02 -.206E+02 0.278E+03 0.568E+02 0.262E+02 -.403E+02 -.647E+01 -.561E+01 -.244E-02 0.180E-02 0.406E-04 0.237E+03 -.503E+02 0.206E+02 -.278E+03 0.568E+02 -.262E+02 0.403E+02 -.647E+01 0.561E+01 0.244E-02 0.180E-02 -.404E-04 0.237E+03 0.503E+02 0.206E+02 -.278E+03 -.568E+02 -.262E+02 0.403E+02 0.647E+01 0.561E+01 0.244E-02 -.180E-02 -.406E-04 -.237E+03 0.503E+02 -.206E+02 0.278E+03 -.568E+02 0.262E+02 -.403E+02 0.647E+01 -.561E+01 -.244E-02 -.180E-02 0.404E-04 -.278E+03 0.231E+02 -.254E+00 0.325E+03 -.259E+02 0.145E+01 -.472E+02 0.279E+01 -.124E+01 -.263E-02 0.328E-02 -.441E-02 0.278E+03 0.231E+02 0.254E+00 -.325E+03 -.259E+02 -.145E+01 0.472E+02 0.279E+01 0.124E+01 0.263E-02 0.328E-02 0.441E-02 0.278E+03 -.231E+02 0.254E+00 -.325E+03 0.259E+02 -.145E+01 0.472E+02 -.279E+01 0.124E+01 0.263E-02 -.328E-02 0.441E-02 -.278E+03 -.231E+02 -.254E+00 0.325E+03 0.259E+02 0.145E+01 -.472E+02 -.279E+01 -.124E+01 -.263E-02 -.328E-02 -.441E-02 -.144E+02 0.249E-05 -.114E+03 -.112E+01 0.231E-11 0.831E+02 0.155E+02 0.000E+00 0.307E+02 0.155E-02 -.640E-06 -.805E-02 0.144E+02 -.249E-05 0.114E+03 0.112E+01 0.234E-11 -.831E+02 -.155E+02 0.000E+00 -.307E+02 -.155E-02 0.640E-06 0.805E-02 -.463E+01 0.183E-05 -.104E+03 0.302E+01 0.348E-11 0.708E+02 0.164E+01 0.000E+00 0.330E+02 -.166E-02 -.286E-06 0.575E-02 0.463E+01 -.183E-05 0.104E+03 -.302E+01 -.472E-11 -.708E+02 -.164E+01 0.000E+00 -.330E+02 0.166E-02 0.286E-06 -.575E-02 0.272E+02 0.506E+02 -.448E+01 -.319E+02 -.186E+02 -.459E+01 0.471E+01 -.320E+02 0.914E+01 -.387E-02 0.105E-02 -.275E-02 -.272E+02 0.506E+02 0.448E+01 0.319E+02 -.186E+02 0.459E+01 -.471E+01 -.320E+02 -.914E+01 0.387E-02 0.105E-02 0.275E-02 -.272E+02 -.506E+02 0.448E+01 0.319E+02 0.186E+02 0.459E+01 -.471E+01 0.320E+02 -.914E+01 0.387E-02 -.105E-02 0.275E-02 0.272E+02 -.506E+02 -.448E+01 -.319E+02 0.186E+02 -.459E+01 0.471E+01 0.320E+02 0.914E+01 -.387E-02 -.105E-02 -.275E-02 0.239E+02 -.115E+03 0.136E+03 -.625E+02 0.112E+03 -.146E+03 0.386E+02 0.349E+01 0.108E+02 -.604E-03 0.432E-03 -.119E-01 -.239E+02 -.115E+03 -.136E+03 0.625E+02 0.112E+03 0.146E+03 -.386E+02 0.349E+01 -.108E+02 0.604E-03 0.431E-03 0.119E-01 -.239E+02 0.115E+03 -.136E+03 0.625E+02 -.112E+03 0.146E+03 -.386E+02 -.349E+01 -.108E+02 0.604E-03 -.432E-03 0.119E-01 0.239E+02 0.115E+03 0.136E+03 -.625E+02 -.112E+03 -.146E+03 0.386E+02 -.349E+01 0.108E+02 -.604E-03 -.431E-03 -.119E-01 0.175E+02 0.890E+02 0.113E+03 -.537E+02 -.748E+02 -.116E+03 0.362E+02 -.143E+02 0.395E+01 0.933E-02 0.691E-02 0.479E-02 -.175E+02 0.890E+02 -.113E+03 0.537E+02 -.748E+02 0.116E+03 -.362E+02 -.143E+02 -.395E+01 -.933E-02 0.691E-02 -.479E-02 -.175E+02 -.890E+02 -.113E+03 0.537E+02 0.748E+02 0.116E+03 -.362E+02 0.143E+02 -.395E+01 -.933E-02 -.691E-02 -.479E-02 0.175E+02 -.890E+02 0.113E+03 -.537E+02 0.748E+02 -.116E+03 0.362E+02 0.143E+02 0.395E+01 0.933E-02 -.691E-02 0.479E-02 -.224E+02 0.273E+02 -.272E+02 0.443E+02 -.517E+01 0.402E+02 -.218E+02 -.222E+02 -.130E+02 -.254E-02 0.359E-02 -.156E-02 0.224E+02 0.273E+02 0.272E+02 -.443E+02 -.517E+01 -.402E+02 0.218E+02 -.222E+02 0.130E+02 0.254E-02 0.359E-02 0.156E-02 0.224E+02 -.273E+02 0.272E+02 -.443E+02 0.517E+01 -.402E+02 0.218E+02 0.222E+02 0.130E+02 0.254E-02 -.359E-02 0.156E-02 -.224E+02 -.273E+02 -.272E+02 0.443E+02 0.517E+01 0.402E+02 -.218E+02 0.222E+02 -.130E+02 -.254E-02 -.359E-02 -.156E-02 0.434E+02 -.344E-05 -.473E+02 -.726E+02 -.113E-11 0.249E+02 0.292E+02 -.542E-19 0.224E+02 -.657E-02 0.117E-07 -.476E-02 -.434E+02 0.344E-05 0.473E+02 0.726E+02 0.316E-12 -.249E+02 -.292E+02 0.542E-19 -.224E+02 0.657E-02 -.117E-07 0.476E-02 -.736E+02 -.580E-05 -.297E+02 0.814E+02 -.265E-12 0.307E+02 -.781E+01 0.000E+00 -.886E+00 0.200E-03 -.465E-07 -.235E-03 0.736E+02 0.580E-05 0.297E+02 -.814E+02 0.134E-12 -.307E+02 0.781E+01 0.000E+00 0.886E+00 -.200E-03 0.465E-07 0.235E-03 0.262E+02 0.209E-06 -.939E+02 -.296E+02 0.180E-12 0.102E+03 0.349E+01 0.000E+00 -.774E+01 -.127E-03 -.970E-07 0.474E-03 -.262E+02 -.209E-06 0.939E+02 0.296E+02 0.643E-12 -.102E+03 -.349E+01 0.000E+00 0.774E+01 0.127E-03 0.970E-07 -.474E-03 -.516E+02 -.840E-06 -.431E+02 0.582E+02 0.183E-12 0.463E+02 -.661E+01 0.000E+00 -.329E+01 -.129E-02 -.326E-07 0.240E-03 0.516E+02 0.840E-06 0.431E+02 -.582E+02 -.372E-12 -.463E+02 0.661E+01 0.000E+00 0.329E+01 0.129E-02 0.326E-07 -.240E-03 0.520E+02 0.300E-06 -.838E+02 -.576E+02 0.475E-12 0.901E+02 0.570E+01 0.000E+00 -.619E+01 0.261E-03 -.452E-07 0.410E-03 -.520E+02 -.300E-06 0.838E+02 0.576E+02 -.705E-12 -.901E+02 -.570E+01 0.000E+00 0.619E+01 -.261E-03 0.452E-07 -.410E-03 -.337E+02 0.278E+02 -.487E+02 0.378E+02 -.298E+02 0.538E+02 -.418E+01 0.194E+01 -.516E+01 0.286E-03 0.388E-04 0.193E-03 0.337E+02 0.278E+02 0.487E+02 -.378E+02 -.298E+02 -.538E+02 0.418E+01 0.194E+01 0.516E+01 -.286E-03 0.388E-04 -.193E-03 0.337E+02 -.278E+02 0.487E+02 -.378E+02 0.298E+02 -.538E+02 0.418E+01 -.194E+01 0.516E+01 -.286E-03 -.388E-04 -.193E-03 -.337E+02 -.278E+02 -.487E+02 0.378E+02 0.298E+02 0.538E+02 -.418E+01 -.194E+01 -.516E+01 0.286E-03 -.388E-04 0.193E-03 0.409E+02 0.637E+02 0.211E+02 -.452E+02 -.697E+02 -.233E+02 0.417E+01 0.600E+01 0.219E+01 -.258E-03 0.344E-03 -.141E-03 -.409E+02 0.637E+02 -.211E+02 0.452E+02 -.697E+02 0.233E+02 -.417E+01 0.600E+01 -.219E+01 0.258E-03 0.344E-03 0.141E-03 -.409E+02 -.637E+02 -.211E+02 0.452E+02 0.697E+02 0.233E+02 -.417E+01 -.600E+01 -.219E+01 0.258E-03 -.344E-03 0.141E-03 0.409E+02 -.637E+02 0.211E+02 -.452E+02 0.697E+02 -.233E+02 0.417E+01 -.600E+01 0.219E+01 -.258E-03 -.344E-03 -.141E-03 -.569E+02 -.168E+02 0.556E+02 0.633E+02 0.159E+02 -.604E+02 -.636E+01 0.898E+00 0.489E+01 -.884E-03 0.326E-03 -.499E-03 0.569E+02 -.168E+02 -.556E+02 -.633E+02 0.159E+02 0.604E+02 0.636E+01 0.898E+00 -.489E+01 0.884E-03 0.326E-03 0.499E-03 0.569E+02 0.168E+02 -.556E+02 -.633E+02 -.159E+02 0.604E+02 0.636E+01 -.898E+00 -.489E+01 0.884E-03 -.326E-03 0.499E-03 -.569E+02 0.168E+02 0.556E+02 0.633E+02 -.159E+02 -.604E+02 -.636E+01 -.898E+00 0.489E+01 -.884E-03 -.326E-03 -.499E-03 -.330E+02 -.450E+02 -.232E+02 0.356E+02 0.483E+02 0.297E+02 -.274E+01 -.332E+01 -.653E+01 -.266E-03 0.351E-03 -.292E-03 0.330E+02 -.450E+02 0.232E+02 -.356E+02 0.483E+02 -.297E+02 0.274E+01 -.332E+01 0.653E+01 0.266E-03 0.351E-03 0.292E-03 0.330E+02 0.450E+02 0.232E+02 -.356E+02 -.483E+02 -.297E+02 0.274E+01 0.332E+01 0.653E+01 0.266E-03 -.351E-03 0.292E-03 -.330E+02 0.450E+02 -.232E+02 0.356E+02 -.483E+02 0.297E+02 -.274E+01 0.332E+01 -.653E+01 -.266E-03 -.351E-03 -.292E-03 -.529E+02 0.286E+02 0.630E+02 0.585E+02 -.296E+02 -.692E+02 -.554E+01 0.988E+00 0.614E+01 -.401E-03 0.703E-03 0.669E-03 0.529E+02 0.286E+02 -.630E+02 -.585E+02 -.296E+02 0.692E+02 0.554E+01 0.988E+00 -.614E+01 0.400E-03 0.703E-03 -.669E-03 0.529E+02 -.286E+02 -.630E+02 -.585E+02 0.296E+02 0.692E+02 0.554E+01 -.988E+00 -.614E+01 0.401E-03 -.703E-03 -.669E-03 -.529E+02 -.286E+02 0.630E+02 0.585E+02 0.296E+02 -.692E+02 -.554E+01 -.988E+00 0.614E+01 -.400E-03 -.703E-03 0.669E-03 -.290E+02 0.477E+02 -.233E+02 0.315E+02 -.515E+02 0.296E+02 -.247E+01 0.384E+01 -.638E+01 -.101E-03 0.119E-02 -.568E-03 0.290E+02 0.477E+02 0.233E+02 -.315E+02 -.515E+02 -.296E+02 0.247E+01 0.384E+01 0.638E+01 0.101E-03 0.119E-02 0.568E-03 0.290E+02 -.477E+02 0.233E+02 -.315E+02 0.515E+02 -.296E+02 0.247E+01 -.384E+01 0.638E+01 0.101E-03 -.119E-02 0.568E-03 -.290E+02 -.477E+02 -.233E+02 0.315E+02 0.515E+02 0.296E+02 -.247E+01 -.384E+01 -.638E+01 -.101E-03 -.119E-02 -.568E-03 -.447E+01 0.797E+02 0.199E+00 0.522E+01 -.874E+02 -.110E+01 -.782E+00 0.764E+01 0.926E+00 -.124E-03 0.327E-03 -.822E-04 0.447E+01 0.797E+02 -.199E+00 -.522E+01 -.874E+02 0.110E+01 0.782E+00 0.764E+01 -.926E+00 0.124E-03 0.327E-03 0.822E-04 0.447E+01 -.797E+02 -.199E+00 -.522E+01 0.874E+02 0.110E+01 0.782E+00 -.764E+01 -.926E+00 0.124E-03 -.327E-03 0.822E-04 -.447E+01 -.797E+02 0.199E+00 0.522E+01 0.874E+02 -.110E+01 -.782E+00 -.764E+01 0.926E+00 -.124E-03 -.327E-03 -.822E-04 0.468E+02 -.116E+02 0.191E+02 -.539E+02 0.134E+02 -.227E+02 0.697E+01 -.182E+01 0.349E+01 -.301E-03 0.231E-03 -.954E-04 -.468E+02 -.116E+02 -.191E+02 0.539E+02 0.134E+02 0.227E+02 -.697E+01 -.182E+01 -.349E+01 0.301E-03 0.231E-03 0.954E-04 -.468E+02 0.116E+02 -.191E+02 0.539E+02 -.134E+02 0.227E+02 -.697E+01 0.182E+01 -.349E+01 0.301E-03 -.231E-03 0.954E-04 0.468E+02 0.116E+02 0.191E+02 -.539E+02 -.134E+02 -.227E+02 0.697E+01 0.182E+01 0.349E+01 -.301E-03 -.231E-03 -.954E-04 -.581E+02 -.289E-05 0.154E+02 0.652E+02 -.160E-12 -.178E+02 -.708E+01 0.000E+00 0.240E+01 -.621E-04 0.121E-07 -.331E-03 0.581E+02 0.289E-05 -.154E+02 -.652E+02 -.238E-13 0.178E+02 0.708E+01 0.000E+00 -.240E+01 0.621E-04 -.121E-07 0.331E-03 0.117E+02 -.139E-06 -.777E+02 -.120E+02 -.342E-12 0.857E+02 0.179E+00 0.000E+00 -.804E+01 -.107E-02 0.139E-07 0.736E-03 -.117E+02 0.139E-06 0.777E+02 0.120E+02 0.245E-12 -.857E+02 -.179E+00 0.000E+00 0.804E+01 0.107E-02 -.139E-07 -.736E-03 ----------------------------------------------------------------------------------------------- -.102E-09 -.402E-10 0.615E-09 0.876E-12 -.315E-12 0.426E-12 -.444E-14 0.799E-14 -.160E-13 -.138E-10 0.517E-12 -.581E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47606 0.00000 3.92521 -0.035922 0.000000 -0.033815 5.41291 0.00000 5.31552 0.035922 0.000000 0.033815 2.86142 0.00000 8.59359 0.018280 0.000000 0.041343 16.02756 0.00000 0.64713 -0.018280 0.000000 -0.041343 22.93725 4.89379 7.72429 -0.031852 0.023518 -0.006547 15.75860 4.89379 1.30147 0.031852 0.023518 0.006547 5.85516 3.06296 1.40895 0.031852 -0.023518 0.006547 13.03381 3.06296 7.83177 -0.031852 -0.023518 -0.006547 9.44449 0.00000 4.62036 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.49277 3.97838 4.67410 0.000000 0.000000 0.000000 14.39621 3.97838 4.56662 0.000000 0.000000 0.000000 19.62173 4.01692 2.15026 0.017947 -0.028016 0.002597 19.07412 4.01692 6.87550 -0.017947 -0.028016 -0.002597 9.17068 3.93983 6.98298 -0.017947 0.028016 -0.002597 9.71829 3.93983 2.25774 0.017947 0.028016 0.002597 21.27180 5.26282 4.66556 -0.012170 -0.038361 -0.027541 17.42405 5.26282 4.36021 0.012170 -0.038361 0.027541 7.52061 2.69393 4.46769 0.012170 0.038361 0.027541 11.36836 2.69393 4.77304 -0.012170 0.038361 -0.027541 16.97991 2.73949 9.18408 -0.007437 -0.050461 0.027799 21.71594 2.73949 -0.15832 0.007437 -0.050461 -0.027799 11.81250 5.21726 -0.05084 0.007437 0.050461 -0.027799 7.07647 5.21726 9.29156 -0.007437 0.050461 0.027799 3.89079 0.00000 2.37799 0.042271 0.000000 0.064347 14.99818 0.00000 6.86273 -0.042271 0.000000 -0.064347 2.11036 0.00000 5.50327 0.018075 0.000000 0.017470 16.77861 0.00000 3.73745 -0.018075 0.000000 -0.017470 23.36375 6.17084 1.07474 -0.006898 0.005271 -0.003513 15.33210 6.17084 7.95103 0.006898 0.005271 0.003513 5.42866 1.78592 8.05850 0.006898 -0.005271 0.003513 13.46031 1.78592 1.18222 -0.006898 -0.005271 -0.003513 20.35754 3.87198 8.44193 -0.023211 0.081654 0.004932 18.33831 3.87198 0.58384 0.023211 0.081654 -0.004932 8.43487 4.08478 0.69132 0.023211 -0.081654 -0.004932 10.45410 4.08478 8.54940 -0.023211 -0.081654 0.004932 20.89948 4.14652 3.76971 -0.040446 0.008903 -0.061991 17.79637 4.14652 5.25605 0.040446 0.008903 0.061991 7.89293 3.81023 5.36353 0.040446 -0.008903 0.061991 10.99604 3.81023 3.87719 -0.040446 -0.008903 -0.061991 20.65178 5.07270 5.98938 0.012156 0.087277 -0.010162 18.04407 5.07270 3.03639 -0.012156 0.087277 0.010162 8.14063 2.88405 3.14386 -0.012156 -0.087277 0.010162 10.74834 2.88405 6.09686 0.012156 -0.087277 -0.010162 20.83973 6.56600 4.04986 -0.008280 -0.077726 0.059283 17.85612 6.56600 4.97591 0.008280 -0.077726 -0.059283 7.95268 1.39075 5.08338 0.008280 0.077726 -0.059283 10.93629 1.39075 4.15734 -0.008280 0.077726 0.059283 20.25780 1.46090 8.69462 0.027876 -0.078092 0.012816 18.43805 1.46090 0.33115 -0.027876 -0.078092 -0.012816 8.53461 6.49585 0.43863 -0.027876 0.078092 -0.012816 10.35436 6.49585 8.80209 0.027876 0.078092 0.012816 21.17440 2.92964 1.21319 -0.012930 0.014245 0.089022 17.52146 2.92964 7.81258 0.012930 0.014245 -0.089022 7.61802 5.02711 7.92005 0.012930 -0.014245 -0.089022 11.27096 5.02711 1.32067 -0.012930 -0.014245 0.089022 22.75569 5.33907 4.81488 -0.052681 0.013474 -0.023861 15.94016 5.33907 4.21089 0.052681 0.013474 0.023861 6.03672 2.61769 4.31836 0.052681 -0.013474 0.023861 12.85225 2.61769 4.92236 -0.052681 -0.013474 -0.023861 3.37557 2.65655 0.07787 0.054197 -0.007888 -0.009541 15.51340 2.65655 9.16286 -0.054197 -0.007888 0.009541 25.41684 5.30020 9.05538 -0.054197 0.007888 0.009541 13.27901 5.30020 -0.02961 0.054197 0.007888 -0.009541 0.80289 0.00000 1.88895 0.005251 0.000000 -0.044176 18.08608 0.00000 7.35177 -0.005251 0.000000 0.044176 9.96533 0.00000 6.57233 0.014554 0.000000 0.030066 8.92364 0.00000 2.66839 -0.014554 0.000000 -0.030066 3.56865 2.67865 5.98224 0.012048 0.037606 0.050599 15.32032 2.67865 3.25849 -0.012048 0.037606 -0.050599 25.22376 5.27811 3.15101 -0.012048 -0.037606 -0.050599 13.47209 5.27811 5.87476 0.012048 -0.037606 0.050599 20.35959 5.81249 1.42098 0.042222 0.008117 -0.037442 18.33626 5.81249 7.60478 -0.042222 0.008117 0.037442 8.43282 2.14426 7.71226 -0.042222 -0.008117 0.037442 10.45615 2.14426 1.52846 0.042222 -0.008117 -0.037442 19.61950 2.16624 6.08946 0.122847 -0.008600 0.000334 19.07635 2.16624 2.93631 -0.122847 -0.008600 -0.000334 9.17291 5.79052 3.04378 -0.122847 0.008600 -0.000334 9.71606 5.79052 6.19694 0.122847 0.008600 0.000334 3.58962 3.00199 3.10779 0.033152 -0.046803 0.001685 15.29935 3.00199 6.13293 -0.033152 -0.046803 -0.001685 25.20279 4.95476 6.02545 -0.033152 0.046803 -0.001685 13.49306 4.95476 3.00031 0.033152 0.046803 0.001685 12.20955 0.00000 7.94604 0.000083 0.000000 0.020778 6.67942 0.00000 1.29469 -0.000083 0.000000 -0.020778 1.78122 0.00000 2.01531 -0.021468 0.000000 0.065826 17.10775 0.00000 7.22542 0.021468 0.000000 -0.065826 0.41330 0.00000 2.77851 0.035153 0.000000 0.077144 18.47567 0.00000 6.46222 -0.035153 0.000000 -0.077144 10.85300 0.00000 7.03107 -0.018422 0.000000 -0.029213 8.03597 0.00000 2.20966 0.018422 0.000000 0.029213 9.31148 0.00000 7.29147 0.080122 0.000000 0.026151 9.57749 0.00000 1.94925 -0.080122 0.000000 -0.026151 4.17289 2.37134 6.72846 -0.012524 -0.000406 -0.005324 14.71608 2.37134 2.51227 0.012524 -0.000406 0.005324 24.61952 5.58541 2.40479 0.012524 0.000406 0.005324 14.07633 5.58541 6.62098 -0.012524 0.000406 -0.005324 3.04181 1.88382 5.70863 -0.038901 0.022072 0.001736 15.84716 1.88382 3.53209 0.038901 0.022072 -0.001736 25.75060 6.07293 3.42461 0.038901 -0.022072 -0.001736 12.94525 6.07293 5.60115 -0.038901 -0.022072 0.001736 21.14769 5.70411 0.84164 0.000670 0.000481 0.044418 17.54816 5.70411 8.18413 -0.000670 0.000481 -0.044418 7.64472 2.25264 8.29160 -0.000670 -0.000481 -0.044418 11.24425 2.25264 0.94912 0.000670 -0.000481 0.044418 20.72524 6.22833 2.24163 -0.092544 0.002813 -0.054698 17.97061 6.22833 6.78413 0.092544 0.002813 0.054698 8.06717 1.72842 6.89161 0.092544 -0.002813 0.054698 10.82180 1.72842 2.34911 -0.092544 -0.002813 -0.054698 20.28545 2.04694 5.38543 0.027116 0.027013 0.005741 18.41040 2.04694 3.64034 -0.027116 0.027013 -0.005741 8.50696 5.90981 3.74782 -0.027116 -0.027013 -0.005741 10.38201 5.90981 5.49291 0.027116 -0.027013 0.005741 19.95482 1.67883 6.88305 0.007929 0.013724 -0.024272 18.74103 1.67883 2.14272 -0.007929 0.013724 0.024272 8.83759 6.27792 2.25020 -0.007929 -0.013724 0.024272 10.05138 6.27792 6.99053 0.007929 -0.013724 -0.024272 3.68248 2.02420 2.98461 -0.002662 0.021965 0.039925 15.20649 2.02420 6.25611 0.002662 0.021965 -0.039925 25.10993 5.93255 6.14863 0.002662 -0.021965 -0.039925 13.58592 5.93255 2.87713 -0.002662 -0.021965 0.039925 22.53613 3.21282 2.45957 -0.010513 0.026129 -0.019840 16.15972 3.21282 6.56619 0.010513 0.026129 0.019840 6.25628 4.74393 6.67367 0.010513 -0.026129 0.019840 12.63269 4.74393 2.56705 -0.010513 -0.026129 -0.019840 13.15747 0.00000 7.65171 -0.029608 0.000000 -0.044301 5.73150 0.00000 1.58901 0.029608 0.000000 0.044301 12.21192 0.00000 8.92995 -0.064310 0.000000 -0.085594 6.67705 0.00000 0.31077 0.064310 0.000000 0.085594 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9791619821 eV energy without entropy= -688.9791619821 energy(sigma->0) = -688.97916198 d Force = 0.1254284E-01[ 0.850E-02, 0.166E-01] d Energy = 0.1322879E-01-0.686E-03 d Force =-0.1861976E+01[-0.187E+01,-0.185E+01] d Ewald =-0.2183304E+01 0.321E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013229 1 .order -0.013203 -0.017579 -0.008826 (g-gl).g = 0.466E-01 g.g = 0.421E-01 gl.gl = 0.681E-01 g(Force) = 0.405E-01 g(Stress)= 0.163E-02 ortho = 0.949E-03 gamma = 0.68327 trial = 0.41109 opt step = 0.82557 (harmonic = 0.82557) maximal distance =0.03124798 next E = -688.983585 (d E = -0.01765) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2946557E-02 (-0.3766801E+00) number of electron 559.9999995 magnetization augmentation part 35.1175825 magnetization free energy = -0.676263649788E+03 energy without entropy= -0.676263649788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.6699604E-02 (-0.8295467E-02) number of electron 559.9999995 magnetization augmentation part 35.1098789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0400 1.0400 free energy = -0.676270349392E+03 energy without entropy= -0.676270349392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.5641852E-03 (-0.1591258E-03) number of electron 559.9999995 magnetization augmentation part 35.1097708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5486 1.0680 2.0292 free energy = -0.676269785207E+03 energy without entropy= -0.676269785207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.6106847E-04 (-0.1229651E-03) number of electron 559.9999995 magnetization augmentation part 35.1112553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 2.3338 1.0291 1.0291 free energy = -0.676269724139E+03 energy without entropy= -0.676269724139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2599896E-05 (-0.1883566E-04) number of electron 559.9999995 magnetization augmentation part 35.1114692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4048 2.4708 0.8258 1.1613 1.1613 free energy = -0.676269726738E+03 energy without entropy= -0.676269726738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.8331190E-06 (-0.4197174E-05) number of electron 559.9999995 magnetization augmentation part 35.1114692 magnetization free energy = -0.676269725905E+03 energy without entropy= -0.676269725905E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3262 2 -35.3262 3 -34.9858 4 -34.9858 5 -34.8466 6 -34.8466 7 -34.8466 8 -34.8466 9 -38.8808 10 -38.9355 11 -38.8514 12 -38.8514 13 -38.8820 14 -38.8820 15 -38.8820 16 -38.8820 17 -95.0022 18 -95.0022 19 -95.0022 20 -95.0022 21 -94.7413 22 -94.7414 23 -94.7413 24 -94.7414 25 -93.7351 26 -93.7351 27 -93.2400 28 -93.2400 29 -93.0569 30 -93.0569 31 -93.0569 32 -93.0569 33 -74.3440 34 -74.3440 35 -74.3440 36 -74.3440 37 -74.5120 38 -74.5120 39 -74.5120 40 -74.5120 41 -74.4992 42 -74.4992 43 -74.4992 44 -74.4992 45 -74.6750 46 -74.6750 47 -74.6750 48 -74.6750 49 -74.4905 50 -74.4905 51 -74.4905 52 -74.4905 53 -74.4103 54 -74.4103 55 -74.4103 56 -74.4103 57 -74.5907 58 -74.5907 59 -74.5907 60 -74.5907 61 -74.0569 62 -74.0569 63 -74.0569 64 -74.0569 65 -74.9703 66 -74.9703 67 -74.6067 68 -74.6067 69 -74.9018 70 -74.9018 71 -74.9018 72 -74.9018 73 -74.8658 74 -74.8658 75 -74.8658 76 -74.8658 77 -75.1024 78 -75.1024 79 -75.1024 80 -75.1024 81 -74.9580 82 -74.9580 83 -74.9580 84 -74.9580 85 -74.7681 86 -74.7681 87 -38.3946 88 -38.3946 89 -38.8537 90 -38.8537 91 -37.7578 92 -37.7578 93 -38.6570 94 -38.6570 95 -38.0074 96 -38.0074 97 -38.0074 98 -38.0074 99 -38.3948 100 -38.3948 101 -38.3948 102 -38.3948 103 -38.3470 104 -38.3470 105 -38.3470 106 -38.3470 107 -38.4006 108 -38.4005 109 -38.4006 110 -38.4005 111 -38.8246 112 -38.8246 113 -38.8246 114 -38.8246 115 -38.5018 116 -38.5018 117 -38.5018 118 -38.5018 119 -38.4574 120 -38.4574 121 -38.4574 122 -38.4574 123 -38.2977 124 -38.2976 125 -38.2977 126 -38.2976 127 -38.2983 128 -38.2983 129 -38.3478 130 -38.3478 E-fermi : -0.0520 XC(G=0): -8.6667 alpha+bet : -7.9124 Fermi energy: -0.0520268550 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0490 2.00000 2 -28.0490 2.00000 3 -27.7238 2.00000 4 -27.7237 2.00000 5 -27.5834 2.00000 6 -27.5833 2.00000 7 -27.5750 2.00000 8 -27.5749 2.00000 9 -23.4472 2.00000 10 -23.4369 2.00000 11 -23.3894 2.00000 12 -23.3852 2.00000 13 -23.2112 2.00000 14 -23.2061 2.00000 15 -23.1436 2.00000 16 -23.1390 2.00000 17 -19.8954 2.00000 18 -19.8540 2.00000 19 -19.8274 2.00000 20 -19.7909 2.00000 21 -19.7519 2.00000 22 -19.7258 2.00000 23 -19.7136 2.00000 24 -19.7136 2.00000 25 -19.6572 2.00000 26 -19.6479 2.00000 27 -19.6276 2.00000 28 -19.6208 2.00000 29 -19.6073 2.00000 30 -19.5779 2.00000 31 -19.5168 2.00000 32 -19.5117 2.00000 33 -19.5063 2.00000 34 -19.5055 2.00000 35 -19.4727 2.00000 36 -19.4665 2.00000 37 -19.2949 2.00000 38 -19.2558 2.00000 39 -19.2254 2.00000 40 -19.2132 2.00000 41 -19.2042 2.00000 42 -19.2015 2.00000 43 -19.1879 2.00000 44 -19.1746 2.00000 45 -19.1693 2.00000 46 -19.1281 2.00000 47 -19.1007 2.00000 48 -19.0836 2.00000 49 -19.0534 2.00000 50 -19.0408 2.00000 51 -19.0248 2.00000 52 -19.0225 2.00000 53 -19.0207 2.00000 54 -18.9964 2.00000 55 -18.9596 2.00000 56 -18.9569 2.00000 57 -18.9422 2.00000 58 -18.9267 2.00000 59 -18.8681 2.00000 60 -18.8464 2.00000 61 -18.8034 2.00000 62 -18.7781 2.00000 63 -13.4058 2.00000 64 -13.4042 2.00000 65 -12.8519 2.00000 66 -12.8461 2.00000 67 -12.8005 2.00000 68 -12.7985 2.00000 69 -12.6875 2.00000 70 -12.6826 2.00000 71 -11.5641 2.00000 72 -11.5638 2.00000 73 -11.5538 2.00000 74 -11.5520 2.00000 75 -11.5194 2.00000 76 -11.5193 2.00000 77 -11.2513 2.00000 78 -11.2501 2.00000 79 -11.2318 2.00000 80 -11.2269 2.00000 81 -11.2166 2.00000 82 -11.2161 2.00000 83 -11.1756 2.00000 84 -11.1678 2.00000 85 -11.1329 2.00000 86 -11.1271 2.00000 87 -11.1031 2.00000 88 -11.0985 2.00000 89 -11.0789 2.00000 90 -11.0744 2.00000 91 -11.0738 2.00000 92 -11.0710 2.00000 93 -11.0545 2.00000 94 -11.0536 2.00000 95 -9.4742 2.00000 96 -9.3053 2.00000 97 -9.2940 2.00000 98 -9.1285 2.00000 99 -9.1036 2.00000 100 -8.8900 2.00000 101 -8.8601 2.00000 102 -8.7109 2.00000 103 -7.9663 2.00000 104 -7.7910 2.00000 105 -7.7718 2.00000 106 -7.6961 2.00000 107 -7.6548 2.00000 108 -7.6335 2.00000 109 -7.5983 2.00000 110 -7.5640 2.00000 111 -7.5075 2.00000 112 -7.4645 2.00000 113 -7.4501 2.00000 114 -7.4462 2.00000 115 -7.4250 2.00000 116 -7.3756 2.00000 117 -7.3584 2.00000 118 -7.3472 2.00000 119 -7.3411 2.00000 120 -7.3027 2.00000 121 -7.2693 2.00000 122 -7.2688 2.00000 123 -7.2032 2.00000 124 -7.1048 2.00000 125 -7.0418 2.00000 126 -7.0192 2.00000 127 -6.9822 2.00000 128 -6.8794 2.00000 129 -6.7959 2.00000 130 -6.7804 2.00000 131 -6.6620 2.00000 132 -6.6561 2.00000 133 -6.6560 2.00000 134 -6.6015 2.00000 135 -6.5867 2.00000 136 -6.4929 2.00000 137 -6.4181 2.00000 138 -6.4020 2.00000 139 -6.3559 2.00000 140 -6.2684 2.00000 141 -6.2556 2.00000 142 -6.2421 2.00000 143 -6.1094 2.00000 144 -6.0983 2.00000 145 -5.9949 2.00000 146 -5.9869 2.00000 147 -5.7852 2.00000 148 -5.7435 2.00000 149 -5.3200 2.00000 150 -5.2870 2.00000 151 -5.0871 2.00000 152 -5.0305 2.00000 153 -4.9083 2.00000 154 -4.9082 2.00000 155 -4.8618 2.00000 156 -4.8055 2.00000 157 -4.7866 2.00000 158 -4.6714 2.00000 159 -4.5281 2.00000 160 -4.5175 2.00000 161 -4.5057 2.00000 162 -4.4703 2.00000 163 -4.3809 2.00000 164 -4.3791 2.00000 165 -4.3472 2.00000 166 -4.3109 2.00000 167 -4.2081 2.00000 168 -4.2034 2.00000 169 -3.7842 2.00000 170 -3.7611 2.00000 171 -3.7395 2.00000 172 -3.6659 2.00000 173 -3.6415 2.00000 174 -3.6195 2.00000 175 -3.5650 2.00000 176 -3.5249 2.00000 177 -3.4886 2.00000 178 -3.4783 2.00000 179 -3.4368 2.00000 180 -3.3670 2.00000 181 -3.3059 2.00000 182 -3.3057 2.00000 183 -3.2862 2.00000 184 -3.2754 2.00000 185 -3.2191 2.00000 186 -3.2050 2.00000 187 -3.1857 2.00000 188 -3.1656 2.00000 189 -3.1503 2.00000 190 -3.1268 2.00000 191 -3.0646 2.00000 192 -3.0084 2.00000 193 -2.9843 2.00000 194 -2.9547 2.00000 195 -2.9328 2.00000 196 -2.8698 2.00000 197 -2.8637 2.00000 198 -2.8542 2.00000 199 -2.8464 2.00000 200 -2.8002 2.00000 201 -2.7959 2.00000 202 -2.7093 2.00000 203 -2.6434 2.00000 204 -2.6281 2.00000 205 -2.6024 2.00000 206 -2.5829 2.00000 207 -2.5633 2.00000 208 -2.5371 2.00000 209 -2.4271 2.00000 210 -2.4084 2.00000 211 -2.2952 2.00000 212 -2.2625 2.00000 213 -2.2512 2.00000 214 -2.2341 2.00000 215 -2.1740 2.00000 216 -2.1736 2.00000 217 -2.1634 2.00000 218 -2.1303 2.00000 219 -2.0779 2.00000 220 -2.0296 2.00000 221 -1.9948 2.00000 222 -1.9038 2.00000 223 -1.8839 2.00000 224 -1.8616 2.00000 225 -1.7562 2.00000 226 -1.7544 2.00000 227 -1.7259 2.00000 228 -1.6813 2.00000 229 -1.5645 2.00000 230 -1.5548 2.00000 231 -1.5270 2.00000 232 -1.5154 2.00000 233 -1.4856 2.00000 234 -1.4814 2.00000 235 -1.3700 2.00000 236 -1.3367 2.00000 237 -1.2962 2.00000 238 -1.2799 2.00000 239 -1.2232 2.00000 240 -1.2069 2.00000 241 -1.2031 2.00000 242 -1.1874 2.00000 243 -1.1737 2.00000 244 -1.1606 2.00000 245 -1.1487 2.00000 246 -1.1128 2.00000 247 -1.1036 2.00000 248 -1.0656 2.00000 249 -1.0581 2.00000 250 -1.0462 2.00000 251 -1.0429 2.00000 252 -1.0022 2.00000 253 -0.9635 2.00000 254 -0.9553 2.00000 255 -0.9552 2.00000 256 -0.9461 2.00000 257 -0.9365 2.00000 258 -0.9078 2.00000 259 -0.9020 2.00000 260 -0.8864 2.00000 261 -0.8650 2.00000 262 -0.8593 2.00000 263 -0.8240 2.00000 264 -0.8236 2.00000 265 -0.8142 2.00000 266 -0.7923 2.00000 267 -0.7653 2.00000 268 -0.7434 2.00000 269 -0.7389 2.00000 270 -0.7315 2.00000 271 -0.6738 2.00000 272 -0.6533 2.00000 273 -0.6432 2.00000 274 -0.6390 2.00000 275 -0.5870 2.00000 276 -0.5869 2.00000 277 -0.5710 2.00000 278 -0.5389 2.00000 279 -0.3265 2.00000 280 -0.3194 2.00000 281 4.6780 0.00000 282 5.8176 0.00000 283 6.0501 0.00000 284 6.3352 0.00000 285 6.4717 0.00000 286 6.5974 0.00000 287 6.6790 0.00000 288 6.6813 0.00000 289 6.8749 0.00000 290 6.9628 0.00000 291 7.0550 0.00000 292 7.0912 0.00000 293 7.1125 0.00000 294 7.2239 0.00000 295 7.2731 0.00000 296 7.2866 0.00000 297 7.3485 0.00000 298 7.4703 0.00000 299 7.5400 0.00000 300 7.6300 0.00000 301 7.6648 0.00000 302 7.6844 0.00000 303 7.7081 0.00000 304 7.7686 0.00000 305 7.7939 0.00000 306 7.8405 0.00000 307 7.8885 0.00000 308 7.8951 0.00000 309 7.9302 0.00000 310 7.9884 0.00000 311 8.0214 0.00000 312 8.0323 0.00000 313 8.0723 0.00000 314 8.1011 0.00000 315 8.1422 0.00000 316 8.1487 0.00000 317 8.1822 0.00000 318 8.2035 0.00000 319 8.2061 0.00000 320 8.2589 0.00000 321 8.2594 0.00000 322 8.3145 0.00000 323 8.3270 0.00000 324 8.3848 0.00000 325 8.4285 0.00000 326 8.4332 0.00000 327 8.4920 0.00000 328 8.5171 0.00000 329 8.5711 0.00000 330 8.6144 0.00000 331 8.6189 0.00000 332 8.6486 0.00000 333 8.6816 0.00000 334 8.6842 0.00000 335 8.7270 0.00000 336 8.7469 0.00000 337 8.8041 0.00000 338 8.8288 0.00000 339 8.8656 0.00000 340 8.8694 0.00000 341 8.9119 0.00000 342 8.9628 0.00000 343 8.9783 0.00000 344 9.0188 0.00000 345 9.0342 0.00000 346 9.0464 0.00000 347 9.0875 0.00000 348 9.1039 0.00000 349 9.1496 0.00000 350 9.1640 0.00000 351 9.1994 0.00000 352 9.2907 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0490 2.00000 2 -28.0490 2.00000 3 -27.7237 2.00000 4 -27.7237 2.00000 5 -27.5834 2.00000 6 -27.5834 2.00000 7 -27.5749 2.00000 8 -27.5749 2.00000 9 -23.4464 2.00000 10 -23.4378 2.00000 11 -23.3902 2.00000 12 -23.3844 2.00000 13 -23.2118 2.00000 14 -23.2056 2.00000 15 -23.1429 2.00000 16 -23.1397 2.00000 17 -19.8952 2.00000 18 -19.8530 2.00000 19 -19.8277 2.00000 20 -19.7938 2.00000 21 -19.7437 2.00000 22 -19.7340 2.00000 23 -19.7166 2.00000 24 -19.7051 2.00000 25 -19.6586 2.00000 26 -19.6529 2.00000 27 -19.6275 2.00000 28 -19.6238 2.00000 29 -19.6047 2.00000 30 -19.5745 2.00000 31 -19.5163 2.00000 32 -19.5113 2.00000 33 -19.5068 2.00000 34 -19.5059 2.00000 35 -19.4696 2.00000 36 -19.4693 2.00000 37 -19.2929 2.00000 38 -19.2577 2.00000 39 -19.2270 2.00000 40 -19.2107 2.00000 41 -19.2050 2.00000 42 -19.2045 2.00000 43 -19.1871 2.00000 44 -19.1769 2.00000 45 -19.1723 2.00000 46 -19.1253 2.00000 47 -19.0953 2.00000 48 -19.0726 2.00000 49 -19.0603 2.00000 50 -19.0473 2.00000 51 -19.0244 2.00000 52 -19.0220 2.00000 53 -19.0201 2.00000 54 -18.9972 2.00000 55 -18.9590 2.00000 56 -18.9573 2.00000 57 -18.9427 2.00000 58 -18.9261 2.00000 59 -18.8681 2.00000 60 -18.8461 2.00000 61 -18.8032 2.00000 62 -18.7785 2.00000 63 -13.4050 2.00000 64 -13.4049 2.00000 65 -12.8495 2.00000 66 -12.8487 2.00000 67 -12.7998 2.00000 68 -12.7992 2.00000 69 -12.6851 2.00000 70 -12.6847 2.00000 71 -11.5642 2.00000 72 -11.5639 2.00000 73 -11.5533 2.00000 74 -11.5525 2.00000 75 -11.5194 2.00000 76 -11.5193 2.00000 77 -11.2508 2.00000 78 -11.2507 2.00000 79 -11.2304 2.00000 80 -11.2299 2.00000 81 -11.2161 2.00000 82 -11.2156 2.00000 83 -11.1718 2.00000 84 -11.1717 2.00000 85 -11.1300 2.00000 86 -11.1299 2.00000 87 -11.1007 2.00000 88 -11.1007 2.00000 89 -11.0775 2.00000 90 -11.0772 2.00000 91 -11.0719 2.00000 92 -11.0717 2.00000 93 -11.0541 2.00000 94 -11.0541 2.00000 95 -9.4626 2.00000 96 -9.3428 2.00000 97 -9.2736 2.00000 98 -9.1473 2.00000 99 -9.0452 2.00000 100 -8.9553 2.00000 101 -8.8180 2.00000 102 -8.7241 2.00000 103 -7.9529 2.00000 104 -7.8167 2.00000 105 -7.7919 2.00000 106 -7.6589 2.00000 107 -7.6574 2.00000 108 -7.6236 2.00000 109 -7.5886 2.00000 110 -7.5848 2.00000 111 -7.4889 2.00000 112 -7.4695 2.00000 113 -7.4453 2.00000 114 -7.4324 2.00000 115 -7.4091 2.00000 116 -7.4034 2.00000 117 -7.3665 2.00000 118 -7.3488 2.00000 119 -7.3322 2.00000 120 -7.3298 2.00000 121 -7.2582 2.00000 122 -7.2452 2.00000 123 -7.1893 2.00000 124 -7.1151 2.00000 125 -7.0450 2.00000 126 -7.0304 2.00000 127 -6.9950 2.00000 128 -6.9502 2.00000 129 -6.7621 2.00000 130 -6.7341 2.00000 131 -6.6973 2.00000 132 -6.6606 2.00000 133 -6.6276 2.00000 134 -6.6115 2.00000 135 -6.5518 2.00000 136 -6.4890 2.00000 137 -6.4448 2.00000 138 -6.4206 2.00000 139 -6.3373 2.00000 140 -6.2717 2.00000 141 -6.2544 2.00000 142 -6.2479 2.00000 143 -6.1039 2.00000 144 -6.1012 2.00000 145 -5.9951 2.00000 146 -5.9842 2.00000 147 -5.7733 2.00000 148 -5.7551 2.00000 149 -5.3078 2.00000 150 -5.2959 2.00000 151 -5.1061 2.00000 152 -5.0262 2.00000 153 -4.9212 2.00000 154 -4.8773 2.00000 155 -4.8501 2.00000 156 -4.8124 2.00000 157 -4.7467 2.00000 158 -4.7228 2.00000 159 -4.5389 2.00000 160 -4.5271 2.00000 161 -4.4611 2.00000 162 -4.4512 2.00000 163 -4.3965 2.00000 164 -4.3811 2.00000 165 -4.3442 2.00000 166 -4.3382 2.00000 167 -4.2160 2.00000 168 -4.2021 2.00000 169 -3.7929 2.00000 170 -3.7782 2.00000 171 -3.7131 2.00000 172 -3.6686 2.00000 173 -3.6468 2.00000 174 -3.5991 2.00000 175 -3.5796 2.00000 176 -3.5439 2.00000 177 -3.5038 2.00000 178 -3.4701 2.00000 179 -3.4038 2.00000 180 -3.4027 2.00000 181 -3.3119 2.00000 182 -3.2927 2.00000 183 -3.2734 2.00000 184 -3.2617 2.00000 185 -3.2135 2.00000 186 -3.1930 2.00000 187 -3.1926 2.00000 188 -3.1777 2.00000 189 -3.1489 2.00000 190 -3.1244 2.00000 191 -3.0716 2.00000 192 -2.9882 2.00000 193 -2.9846 2.00000 194 -2.9415 2.00000 195 -2.9350 2.00000 196 -2.9119 2.00000 197 -2.9026 2.00000 198 -2.8542 2.00000 199 -2.8314 2.00000 200 -2.7888 2.00000 201 -2.7368 2.00000 202 -2.7316 2.00000 203 -2.6357 2.00000 204 -2.6202 2.00000 205 -2.6034 2.00000 206 -2.5912 2.00000 207 -2.5534 2.00000 208 -2.5392 2.00000 209 -2.4378 2.00000 210 -2.4031 2.00000 211 -2.2862 2.00000 212 -2.2834 2.00000 213 -2.2216 2.00000 214 -2.2173 2.00000 215 -2.1960 2.00000 216 -2.1783 2.00000 217 -2.1609 2.00000 218 -2.1343 2.00000 219 -2.0982 2.00000 220 -2.0616 2.00000 221 -1.9343 2.00000 222 -1.8978 2.00000 223 -1.8905 2.00000 224 -1.8778 2.00000 225 -1.7602 2.00000 226 -1.7591 2.00000 227 -1.7165 2.00000 228 -1.7028 2.00000 229 -1.5584 2.00000 230 -1.5570 2.00000 231 -1.5195 2.00000 232 -1.5110 2.00000 233 -1.4981 2.00000 234 -1.4477 2.00000 235 -1.3618 2.00000 236 -1.3588 2.00000 237 -1.3021 2.00000 238 -1.2602 2.00000 239 -1.2188 2.00000 240 -1.2123 2.00000 241 -1.2093 2.00000 242 -1.1901 2.00000 243 -1.1676 2.00000 244 -1.1561 2.00000 245 -1.1452 2.00000 246 -1.1227 2.00000 247 -1.1113 2.00000 248 -1.0975 2.00000 249 -1.0400 2.00000 250 -1.0302 2.00000 251 -1.0207 2.00000 252 -1.0141 2.00000 253 -0.9869 2.00000 254 -0.9831 2.00000 255 -0.9551 2.00000 256 -0.9466 2.00000 257 -0.9315 2.00000 258 -0.9113 2.00000 259 -0.9076 2.00000 260 -0.8666 2.00000 261 -0.8649 2.00000 262 -0.8425 2.00000 263 -0.8181 2.00000 264 -0.8154 2.00000 265 -0.7976 2.00000 266 -0.7891 2.00000 267 -0.7834 2.00000 268 -0.7533 2.00000 269 -0.7430 2.00000 270 -0.7313 2.00000 271 -0.7011 2.00000 272 -0.6575 2.00000 273 -0.6534 2.00000 274 -0.6343 2.00000 275 -0.5913 2.00000 276 -0.5657 2.00000 277 -0.5625 2.00000 278 -0.5297 2.00000 279 -0.3344 2.00000 280 -0.3277 2.00000 281 5.0638 0.00000 282 5.1702 0.00000 283 6.1355 0.00000 284 6.2214 0.00000 285 6.5096 0.00000 286 6.6541 0.00000 287 6.6910 0.00000 288 6.7058 0.00000 289 6.9284 0.00000 290 6.9813 0.00000 291 7.1530 0.00000 292 7.1725 0.00000 293 7.2569 0.00000 294 7.2645 0.00000 295 7.2922 0.00000 296 7.3102 0.00000 297 7.3824 0.00000 298 7.5103 0.00000 299 7.5461 0.00000 300 7.5858 0.00000 301 7.6498 0.00000 302 7.6641 0.00000 303 7.6964 0.00000 304 7.7373 0.00000 305 7.7524 0.00000 306 7.8289 0.00000 307 7.8807 0.00000 308 7.8940 0.00000 309 7.8946 0.00000 310 7.9382 0.00000 311 7.9555 0.00000 312 8.0004 0.00000 313 8.0385 0.00000 314 8.0867 0.00000 315 8.1161 0.00000 316 8.1168 0.00000 317 8.1610 0.00000 318 8.1886 0.00000 319 8.2306 0.00000 320 8.2506 0.00000 321 8.3061 0.00000 322 8.3530 0.00000 323 8.3532 0.00000 324 8.4074 0.00000 325 8.4375 0.00000 326 8.4735 0.00000 327 8.4882 0.00000 328 8.5061 0.00000 329 8.5258 0.00000 330 8.5378 0.00000 331 8.5787 0.00000 332 8.6310 0.00000 333 8.6472 0.00000 334 8.6694 0.00000 335 8.7055 0.00000 336 8.7472 0.00000 337 8.7627 0.00000 338 8.8262 0.00000 339 8.8697 0.00000 340 8.8836 0.00000 341 8.9357 0.00000 342 8.9458 0.00000 343 8.9706 0.00000 344 8.9977 0.00000 345 9.0125 0.00000 346 9.0593 0.00000 347 9.1012 0.00000 348 9.1591 0.00000 349 9.1732 0.00000 350 9.2213 0.00000 351 9.2222 0.00000 352 9.2334 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0490 2.00000 2 -28.0490 2.00000 3 -27.7237 2.00000 4 -27.7237 2.00000 5 -27.5834 2.00000 6 -27.5834 2.00000 7 -27.5750 2.00000 8 -27.5749 2.00000 9 -23.4456 2.00000 10 -23.4386 2.00000 11 -23.3912 2.00000 12 -23.3835 2.00000 13 -23.2124 2.00000 14 -23.2050 2.00000 15 -23.1424 2.00000 16 -23.1403 2.00000 17 -19.8957 2.00000 18 -19.8542 2.00000 19 -19.8274 2.00000 20 -19.7889 2.00000 21 -19.7360 2.00000 22 -19.7335 2.00000 23 -19.7264 2.00000 24 -19.7117 2.00000 25 -19.6596 2.00000 26 -19.6531 2.00000 27 -19.6236 2.00000 28 -19.6188 2.00000 29 -19.6073 2.00000 30 -19.5770 2.00000 31 -19.5148 2.00000 32 -19.5121 2.00000 33 -19.5067 2.00000 34 -19.5058 2.00000 35 -19.4706 2.00000 36 -19.4686 2.00000 37 -19.2892 2.00000 38 -19.2599 2.00000 39 -19.2304 2.00000 40 -19.2116 2.00000 41 -19.2073 2.00000 42 -19.1987 2.00000 43 -19.1920 2.00000 44 -19.1791 2.00000 45 -19.1727 2.00000 46 -19.1219 2.00000 47 -19.0831 2.00000 48 -19.0682 2.00000 49 -19.0626 2.00000 50 -19.0593 2.00000 51 -19.0267 2.00000 52 -19.0232 2.00000 53 -19.0174 2.00000 54 -18.9966 2.00000 55 -18.9589 2.00000 56 -18.9573 2.00000 57 -18.9435 2.00000 58 -18.9252 2.00000 59 -18.8683 2.00000 60 -18.8459 2.00000 61 -18.8030 2.00000 62 -18.7787 2.00000 63 -13.4057 2.00000 64 -13.4042 2.00000 65 -12.8524 2.00000 66 -12.8457 2.00000 67 -12.8001 2.00000 68 -12.7986 2.00000 69 -12.6876 2.00000 70 -12.6822 2.00000 71 -11.5646 2.00000 72 -11.5637 2.00000 73 -11.5531 2.00000 74 -11.5527 2.00000 75 -11.5194 2.00000 76 -11.5192 2.00000 77 -11.2513 2.00000 78 -11.2501 2.00000 79 -11.2313 2.00000 80 -11.2279 2.00000 81 -11.2170 2.00000 82 -11.2160 2.00000 83 -11.1762 2.00000 84 -11.1670 2.00000 85 -11.1322 2.00000 86 -11.1285 2.00000 87 -11.1034 2.00000 88 -11.0982 2.00000 89 -11.0792 2.00000 90 -11.0739 2.00000 91 -11.0734 2.00000 92 -11.0715 2.00000 93 -11.0542 2.00000 94 -11.0539 2.00000 95 -9.4801 2.00000 96 -9.2925 2.00000 97 -9.2780 2.00000 98 -9.1273 2.00000 99 -9.1019 2.00000 100 -8.9262 2.00000 101 -8.8949 2.00000 102 -8.6614 2.00000 103 -7.9587 2.00000 104 -7.7995 2.00000 105 -7.7893 2.00000 106 -7.7100 2.00000 107 -7.6436 2.00000 108 -7.6238 2.00000 109 -7.6214 2.00000 110 -7.5325 2.00000 111 -7.4888 2.00000 112 -7.4566 2.00000 113 -7.4558 2.00000 114 -7.4186 2.00000 115 -7.4162 2.00000 116 -7.4014 2.00000 117 -7.3618 2.00000 118 -7.3604 2.00000 119 -7.3339 2.00000 120 -7.3204 2.00000 121 -7.2535 2.00000 122 -7.2445 2.00000 123 -7.2224 2.00000 124 -7.1210 2.00000 125 -7.0298 2.00000 126 -7.0252 2.00000 127 -6.9995 2.00000 128 -6.9042 2.00000 129 -6.8052 2.00000 130 -6.7934 2.00000 131 -6.6621 2.00000 132 -6.6532 2.00000 133 -6.6053 2.00000 134 -6.5965 2.00000 135 -6.5658 2.00000 136 -6.4985 2.00000 137 -6.4417 2.00000 138 -6.4276 2.00000 139 -6.3457 2.00000 140 -6.2656 2.00000 141 -6.2496 2.00000 142 -6.2416 2.00000 143 -6.1136 2.00000 144 -6.0950 2.00000 145 -6.0067 2.00000 146 -5.9689 2.00000 147 -5.7680 2.00000 148 -5.7622 2.00000 149 -5.3368 2.00000 150 -5.2508 2.00000 151 -5.1238 2.00000 152 -5.0222 2.00000 153 -4.9276 2.00000 154 -4.9000 2.00000 155 -4.8366 2.00000 156 -4.7943 2.00000 157 -4.7599 2.00000 158 -4.6894 2.00000 159 -4.5775 2.00000 160 -4.5214 2.00000 161 -4.4959 2.00000 162 -4.3913 2.00000 163 -4.3815 2.00000 164 -4.3754 2.00000 165 -4.3670 2.00000 166 -4.3574 2.00000 167 -4.2213 2.00000 168 -4.2003 2.00000 169 -3.8088 2.00000 170 -3.7499 2.00000 171 -3.7399 2.00000 172 -3.6767 2.00000 173 -3.6378 2.00000 174 -3.6166 2.00000 175 -3.5355 2.00000 176 -3.5314 2.00000 177 -3.5225 2.00000 178 -3.4528 2.00000 179 -3.4187 2.00000 180 -3.4063 2.00000 181 -3.3382 2.00000 182 -3.2970 2.00000 183 -3.2654 2.00000 184 -3.2602 2.00000 185 -3.2338 2.00000 186 -3.1889 2.00000 187 -3.1823 2.00000 188 -3.1690 2.00000 189 -3.1368 2.00000 190 -3.1197 2.00000 191 -3.0697 2.00000 192 -3.0104 2.00000 193 -2.9744 2.00000 194 -2.9677 2.00000 195 -2.9042 2.00000 196 -2.8953 2.00000 197 -2.8948 2.00000 198 -2.8634 2.00000 199 -2.8109 2.00000 200 -2.7944 2.00000 201 -2.7508 2.00000 202 -2.7133 2.00000 203 -2.6303 2.00000 204 -2.6120 2.00000 205 -2.6028 2.00000 206 -2.5959 2.00000 207 -2.5938 2.00000 208 -2.5234 2.00000 209 -2.4499 2.00000 210 -2.3962 2.00000 211 -2.3105 2.00000 212 -2.2609 2.00000 213 -2.2302 2.00000 214 -2.2013 2.00000 215 -2.1993 2.00000 216 -2.1753 2.00000 217 -2.1736 2.00000 218 -2.1271 2.00000 219 -2.0617 2.00000 220 -2.0258 2.00000 221 -2.0027 2.00000 222 -1.9068 2.00000 223 -1.8912 2.00000 224 -1.8627 2.00000 225 -1.7715 2.00000 226 -1.7519 2.00000 227 -1.7479 2.00000 228 -1.6902 2.00000 229 -1.5623 2.00000 230 -1.5449 2.00000 231 -1.5173 2.00000 232 -1.5021 2.00000 233 -1.4998 2.00000 234 -1.4454 2.00000 235 -1.3624 2.00000 236 -1.3568 2.00000 237 -1.3074 2.00000 238 -1.2544 2.00000 239 -1.2422 2.00000 240 -1.2297 2.00000 241 -1.2260 2.00000 242 -1.1806 2.00000 243 -1.1687 2.00000 244 -1.1504 2.00000 245 -1.1330 2.00000 246 -1.1208 2.00000 247 -1.0750 2.00000 248 -1.0703 2.00000 249 -1.0580 2.00000 250 -1.0558 2.00000 251 -1.0352 2.00000 252 -1.0084 2.00000 253 -0.9993 2.00000 254 -0.9545 2.00000 255 -0.9416 2.00000 256 -0.9354 2.00000 257 -0.9335 2.00000 258 -0.9231 2.00000 259 -0.9196 2.00000 260 -0.8927 2.00000 261 -0.8649 2.00000 262 -0.8501 2.00000 263 -0.8373 2.00000 264 -0.8223 2.00000 265 -0.8022 2.00000 266 -0.7686 2.00000 267 -0.7677 2.00000 268 -0.7514 2.00000 269 -0.7390 2.00000 270 -0.7102 2.00000 271 -0.7069 2.00000 272 -0.6645 2.00000 273 -0.6480 2.00000 274 -0.6450 2.00000 275 -0.5928 2.00000 276 -0.5763 2.00000 277 -0.5620 2.00000 278 -0.5225 2.00000 279 -0.3316 2.00000 280 -0.3245 2.00000 281 5.2669 0.00000 282 5.4165 0.00000 283 5.4264 0.00000 284 6.0052 0.00000 285 6.6304 0.00000 286 6.6513 0.00000 287 6.8416 0.00000 288 6.9583 0.00000 289 7.0200 0.00000 290 7.0681 0.00000 291 7.0724 0.00000 292 7.1714 0.00000 293 7.2782 0.00000 294 7.2833 0.00000 295 7.3648 0.00000 296 7.3736 0.00000 297 7.3752 0.00000 298 7.4439 0.00000 299 7.4469 0.00000 300 7.5520 0.00000 301 7.5762 0.00000 302 7.7356 0.00000 303 7.7660 0.00000 304 7.7905 0.00000 305 7.8029 0.00000 306 7.8224 0.00000 307 7.8526 0.00000 308 7.8702 0.00000 309 7.9381 0.00000 310 7.9601 0.00000 311 7.9784 0.00000 312 7.9945 0.00000 313 8.0462 0.00000 314 8.0580 0.00000 315 8.0837 0.00000 316 8.0934 0.00000 317 8.1264 0.00000 318 8.1362 0.00000 319 8.1438 0.00000 320 8.1806 0.00000 321 8.2618 0.00000 322 8.3166 0.00000 323 8.3967 0.00000 324 8.4177 0.00000 325 8.4435 0.00000 326 8.4728 0.00000 327 8.4843 0.00000 328 8.5024 0.00000 329 8.5144 0.00000 330 8.5519 0.00000 331 8.6397 0.00000 332 8.6466 0.00000 333 8.6790 0.00000 334 8.7047 0.00000 335 8.7327 0.00000 336 8.7664 0.00000 337 8.7725 0.00000 338 8.7943 0.00000 339 8.8429 0.00000 340 8.8570 0.00000 341 8.8713 0.00000 342 8.8846 0.00000 343 8.9149 0.00000 344 8.9934 0.00000 345 9.0318 0.00000 346 9.0415 0.00000 347 9.1076 0.00000 348 9.1300 0.00000 349 9.1337 0.00000 350 9.1685 0.00000 351 9.1872 0.00000 352 9.2147 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0490 2.00000 2 -28.0489 2.00000 3 -27.7238 2.00000 4 -27.7237 2.00000 5 -27.5834 2.00000 6 -27.5833 2.00000 7 -27.5750 2.00000 8 -27.5749 2.00000 9 -23.4468 2.00000 10 -23.4364 2.00000 11 -23.3891 2.00000 12 -23.3850 2.00000 13 -23.2117 2.00000 14 -23.2066 2.00000 15 -23.1437 2.00000 16 -23.1393 2.00000 17 -19.9066 2.00000 18 -19.8514 2.00000 19 -19.8428 2.00000 20 -19.7622 2.00000 21 -19.7408 2.00000 22 -19.7363 2.00000 23 -19.7278 2.00000 24 -19.7004 2.00000 25 -19.6581 2.00000 26 -19.6525 2.00000 27 -19.6508 2.00000 28 -19.5977 2.00000 29 -19.5911 2.00000 30 -19.5846 2.00000 31 -19.5138 2.00000 32 -19.5107 2.00000 33 -19.5085 2.00000 34 -19.5060 2.00000 35 -19.4725 2.00000 36 -19.4684 2.00000 37 -19.2915 2.00000 38 -19.2537 2.00000 39 -19.2250 2.00000 40 -19.2143 2.00000 41 -19.2046 2.00000 42 -19.2014 2.00000 43 -19.1876 2.00000 44 -19.1750 2.00000 45 -19.1636 2.00000 46 -19.1278 2.00000 47 -19.0979 2.00000 48 -19.0890 2.00000 49 -19.0569 2.00000 50 -19.0462 2.00000 51 -19.0241 2.00000 52 -19.0236 2.00000 53 -19.0201 2.00000 54 -18.9972 2.00000 55 -18.9613 2.00000 56 -18.9597 2.00000 57 -18.9430 2.00000 58 -18.9271 2.00000 59 -18.8667 2.00000 60 -18.8444 2.00000 61 -18.8040 2.00000 62 -18.7789 2.00000 63 -13.4077 2.00000 64 -13.4072 2.00000 65 -12.8516 2.00000 66 -12.8456 2.00000 67 -12.7942 2.00000 68 -12.7940 2.00000 69 -12.6881 2.00000 70 -12.6813 2.00000 71 -11.5649 2.00000 72 -11.5642 2.00000 73 -11.5543 2.00000 74 -11.5524 2.00000 75 -11.5230 2.00000 76 -11.5224 2.00000 77 -11.2513 2.00000 78 -11.2502 2.00000 79 -11.2320 2.00000 80 -11.2270 2.00000 81 -11.2165 2.00000 82 -11.2158 2.00000 83 -11.1773 2.00000 84 -11.1687 2.00000 85 -11.1327 2.00000 86 -11.1271 2.00000 87 -11.1031 2.00000 88 -11.0981 2.00000 89 -11.0779 2.00000 90 -11.0740 2.00000 91 -11.0737 2.00000 92 -11.0722 2.00000 93 -11.0543 2.00000 94 -11.0529 2.00000 95 -9.4177 2.00000 96 -9.2418 2.00000 97 -9.2234 2.00000 98 -9.1722 2.00000 99 -9.0427 2.00000 100 -8.9769 2.00000 101 -8.9424 2.00000 102 -8.7907 2.00000 103 -7.9418 2.00000 104 -7.8728 2.00000 105 -7.8437 2.00000 106 -7.6902 2.00000 107 -7.6866 2.00000 108 -7.6399 2.00000 109 -7.5320 2.00000 110 -7.5213 2.00000 111 -7.5163 2.00000 112 -7.4770 2.00000 113 -7.4632 2.00000 114 -7.4454 2.00000 115 -7.4389 2.00000 116 -7.3891 2.00000 117 -7.3765 2.00000 118 -7.3565 2.00000 119 -7.3122 2.00000 120 -7.2663 2.00000 121 -7.2606 2.00000 122 -7.2021 2.00000 123 -7.1962 2.00000 124 -7.1269 2.00000 125 -7.0921 2.00000 126 -6.9780 2.00000 127 -6.9181 2.00000 128 -6.9117 2.00000 129 -6.7866 2.00000 130 -6.7351 2.00000 131 -6.6989 2.00000 132 -6.6631 2.00000 133 -6.6076 2.00000 134 -6.5849 2.00000 135 -6.5683 2.00000 136 -6.4919 2.00000 137 -6.3893 2.00000 138 -6.3698 2.00000 139 -6.3538 2.00000 140 -6.3084 2.00000 141 -6.3012 2.00000 142 -6.1889 2.00000 143 -6.1665 2.00000 144 -6.1403 2.00000 145 -5.9971 2.00000 146 -5.9754 2.00000 147 -5.7756 2.00000 148 -5.7384 2.00000 149 -5.3241 2.00000 150 -5.2594 2.00000 151 -5.0508 2.00000 152 -5.0376 2.00000 153 -4.9411 2.00000 154 -4.9043 2.00000 155 -4.8255 2.00000 156 -4.8174 2.00000 157 -4.7855 2.00000 158 -4.6666 2.00000 159 -4.5389 2.00000 160 -4.4960 2.00000 161 -4.4937 2.00000 162 -4.4459 2.00000 163 -4.4399 2.00000 164 -4.4054 2.00000 165 -4.3575 2.00000 166 -4.3399 2.00000 167 -4.2803 2.00000 168 -4.2548 2.00000 169 -3.7978 2.00000 170 -3.7667 2.00000 171 -3.7556 2.00000 172 -3.6364 2.00000 173 -3.6257 2.00000 174 -3.5642 2.00000 175 -3.4875 2.00000 176 -3.4464 2.00000 177 -3.4213 2.00000 178 -3.3875 2.00000 179 -3.3644 2.00000 180 -3.3486 2.00000 181 -3.3445 2.00000 182 -3.2645 2.00000 183 -3.2532 2.00000 184 -3.2504 2.00000 185 -3.1968 2.00000 186 -3.1962 2.00000 187 -3.1933 2.00000 188 -3.1548 2.00000 189 -3.1548 2.00000 190 -3.1171 2.00000 191 -3.1090 2.00000 192 -3.0921 2.00000 193 -3.0154 2.00000 194 -2.9982 2.00000 195 -2.9839 2.00000 196 -2.9301 2.00000 197 -2.8984 2.00000 198 -2.8870 2.00000 199 -2.8701 2.00000 200 -2.8019 2.00000 201 -2.7645 2.00000 202 -2.6865 2.00000 203 -2.6640 2.00000 204 -2.6578 2.00000 205 -2.6515 2.00000 206 -2.6463 2.00000 207 -2.5822 2.00000 208 -2.5694 2.00000 209 -2.4181 2.00000 210 -2.4078 2.00000 211 -2.3019 2.00000 212 -2.2415 2.00000 213 -2.2358 2.00000 214 -2.2111 2.00000 215 -2.2105 2.00000 216 -2.1761 2.00000 217 -2.1476 2.00000 218 -2.0840 2.00000 219 -1.9924 2.00000 220 -1.9915 2.00000 221 -1.9382 2.00000 222 -1.8975 2.00000 223 -1.8912 2.00000 224 -1.8895 2.00000 225 -1.7454 2.00000 226 -1.7327 2.00000 227 -1.7305 2.00000 228 -1.7241 2.00000 229 -1.5412 2.00000 230 -1.5367 2.00000 231 -1.5150 2.00000 232 -1.5142 2.00000 233 -1.5066 2.00000 234 -1.4589 2.00000 235 -1.3907 2.00000 236 -1.3758 2.00000 237 -1.3018 2.00000 238 -1.2782 2.00000 239 -1.2341 2.00000 240 -1.2067 2.00000 241 -1.2034 2.00000 242 -1.1644 2.00000 243 -1.1614 2.00000 244 -1.1493 2.00000 245 -1.1439 2.00000 246 -1.1202 2.00000 247 -1.0958 2.00000 248 -1.0712 2.00000 249 -1.0575 2.00000 250 -1.0359 2.00000 251 -1.0046 2.00000 252 -0.9931 2.00000 253 -0.9811 2.00000 254 -0.9540 2.00000 255 -0.9521 2.00000 256 -0.9460 2.00000 257 -0.9444 2.00000 258 -0.9353 2.00000 259 -0.9231 2.00000 260 -0.8952 2.00000 261 -0.8879 2.00000 262 -0.8719 2.00000 263 -0.8436 2.00000 264 -0.8419 2.00000 265 -0.8349 2.00000 266 -0.7908 2.00000 267 -0.7584 2.00000 268 -0.7388 2.00000 269 -0.7384 2.00000 270 -0.7248 2.00000 271 -0.7241 2.00000 272 -0.6770 2.00000 273 -0.6563 2.00000 274 -0.6417 2.00000 275 -0.6161 2.00000 276 -0.5776 2.00000 277 -0.5732 2.00000 278 -0.5361 2.00000 279 -0.3321 2.00000 280 -0.3085 2.00000 281 5.2892 0.00000 282 5.4501 0.00000 283 6.2390 0.00000 284 6.2612 0.00000 285 6.3866 0.00000 286 6.4957 0.00000 287 6.6745 0.00000 288 6.7875 0.00000 289 6.8176 0.00000 290 6.8659 0.00000 291 7.0008 0.00000 292 7.0598 0.00000 293 7.0738 0.00000 294 7.1701 0.00000 295 7.2470 0.00000 296 7.2875 0.00000 297 7.2893 0.00000 298 7.3718 0.00000 299 7.3821 0.00000 300 7.5338 0.00000 301 7.6214 0.00000 302 7.6235 0.00000 303 7.7084 0.00000 304 7.7811 0.00000 305 7.7845 0.00000 306 7.8045 0.00000 307 7.8596 0.00000 308 7.9356 0.00000 309 7.9969 0.00000 310 8.0044 0.00000 311 8.0336 0.00000 312 8.0413 0.00000 313 8.0674 0.00000 314 8.0861 0.00000 315 8.1047 0.00000 316 8.2062 0.00000 317 8.2077 0.00000 318 8.2546 0.00000 319 8.2578 0.00000 320 8.2869 0.00000 321 8.3088 0.00000 322 8.3229 0.00000 323 8.4229 0.00000 324 8.4431 0.00000 325 8.4537 0.00000 326 8.4602 0.00000 327 8.4909 0.00000 328 8.5910 0.00000 329 8.5952 0.00000 330 8.6034 0.00000 331 8.6571 0.00000 332 8.6948 0.00000 333 8.7447 0.00000 334 8.7513 0.00000 335 8.7936 0.00000 336 8.7974 0.00000 337 8.8246 0.00000 338 8.8400 0.00000 339 8.8522 0.00000 340 8.9038 0.00000 341 8.9099 0.00000 342 8.9359 0.00000 343 8.9457 0.00000 344 8.9485 0.00000 345 9.0052 0.00000 346 9.0578 0.00000 347 9.0604 0.00000 348 9.0699 0.00000 349 9.1155 0.00000 350 9.1518 0.00000 351 9.1834 0.00000 352 9.2331 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0490 2.00000 2 -28.0490 2.00000 3 -27.7237 2.00000 4 -27.7237 2.00000 5 -27.5834 2.00000 6 -27.5834 2.00000 7 -27.5749 2.00000 8 -27.5749 2.00000 9 -23.4460 2.00000 10 -23.4373 2.00000 11 -23.3901 2.00000 12 -23.3841 2.00000 13 -23.2123 2.00000 14 -23.2061 2.00000 15 -23.1432 2.00000 16 -23.1399 2.00000 17 -19.9066 2.00000 18 -19.8516 2.00000 19 -19.8429 2.00000 20 -19.7645 2.00000 21 -19.7377 2.00000 22 -19.7340 2.00000 23 -19.7255 2.00000 24 -19.7042 2.00000 25 -19.6643 2.00000 26 -19.6529 2.00000 27 -19.6481 2.00000 28 -19.6010 2.00000 29 -19.5899 2.00000 30 -19.5815 2.00000 31 -19.5147 2.00000 32 -19.5124 2.00000 33 -19.5075 2.00000 34 -19.5051 2.00000 35 -19.4706 2.00000 36 -19.4697 2.00000 37 -19.2884 2.00000 38 -19.2573 2.00000 39 -19.2276 2.00000 40 -19.2103 2.00000 41 -19.2044 2.00000 42 -19.2043 2.00000 43 -19.1884 2.00000 44 -19.1758 2.00000 45 -19.1676 2.00000 46 -19.1259 2.00000 47 -19.0925 2.00000 48 -19.0780 2.00000 49 -19.0601 2.00000 50 -19.0546 2.00000 51 -19.0269 2.00000 52 -19.0243 2.00000 53 -19.0191 2.00000 54 -18.9955 2.00000 55 -18.9612 2.00000 56 -18.9602 2.00000 57 -18.9436 2.00000 58 -18.9264 2.00000 59 -18.8668 2.00000 60 -18.8444 2.00000 61 -18.8038 2.00000 62 -18.7794 2.00000 63 -13.4076 2.00000 64 -13.4073 2.00000 65 -12.8489 2.00000 66 -12.8486 2.00000 67 -12.7943 2.00000 68 -12.7939 2.00000 69 -12.6846 2.00000 70 -12.6845 2.00000 71 -11.5648 2.00000 72 -11.5646 2.00000 73 -11.5536 2.00000 74 -11.5530 2.00000 75 -11.5228 2.00000 76 -11.5226 2.00000 77 -11.2509 2.00000 78 -11.2508 2.00000 79 -11.2305 2.00000 80 -11.2300 2.00000 81 -11.2160 2.00000 82 -11.2155 2.00000 83 -11.1731 2.00000 84 -11.1730 2.00000 85 -11.1300 2.00000 86 -11.1299 2.00000 87 -11.1005 2.00000 88 -11.1004 2.00000 89 -11.0766 2.00000 90 -11.0764 2.00000 91 -11.0725 2.00000 92 -11.0725 2.00000 93 -11.0537 2.00000 94 -11.0536 2.00000 95 -9.4208 2.00000 96 -9.2383 2.00000 97 -9.2180 2.00000 98 -9.1654 2.00000 99 -9.0447 2.00000 100 -8.9894 2.00000 101 -8.9460 2.00000 102 -8.7851 2.00000 103 -7.9421 2.00000 104 -7.8743 2.00000 105 -7.8394 2.00000 106 -7.6963 2.00000 107 -7.6941 2.00000 108 -7.6066 2.00000 109 -7.5800 2.00000 110 -7.5327 2.00000 111 -7.5138 2.00000 112 -7.4778 2.00000 113 -7.4475 2.00000 114 -7.4343 2.00000 115 -7.4045 2.00000 116 -7.3999 2.00000 117 -7.3859 2.00000 118 -7.3528 2.00000 119 -7.3104 2.00000 120 -7.2775 2.00000 121 -7.2458 2.00000 122 -7.2008 2.00000 123 -7.1960 2.00000 124 -7.1290 2.00000 125 -7.1097 2.00000 126 -6.9721 2.00000 127 -6.9174 2.00000 128 -6.9005 2.00000 129 -6.7770 2.00000 130 -6.7545 2.00000 131 -6.7184 2.00000 132 -6.6778 2.00000 133 -6.6025 2.00000 134 -6.5741 2.00000 135 -6.5683 2.00000 136 -6.5045 2.00000 137 -6.3711 2.00000 138 -6.3701 2.00000 139 -6.3257 2.00000 140 -6.3213 2.00000 141 -6.3017 2.00000 142 -6.1904 2.00000 143 -6.1617 2.00000 144 -6.1539 2.00000 145 -5.9888 2.00000 146 -5.9827 2.00000 147 -5.7626 2.00000 148 -5.7510 2.00000 149 -5.3005 2.00000 150 -5.2731 2.00000 151 -5.0728 2.00000 152 -5.0317 2.00000 153 -4.9217 2.00000 154 -4.8916 2.00000 155 -4.8618 2.00000 156 -4.8229 2.00000 157 -4.7314 2.00000 158 -4.7199 2.00000 159 -4.5114 2.00000 160 -4.5022 2.00000 161 -4.4830 2.00000 162 -4.4553 2.00000 163 -4.4212 2.00000 164 -4.4124 2.00000 165 -4.3751 2.00000 166 -4.3594 2.00000 167 -4.2756 2.00000 168 -4.2555 2.00000 169 -3.8113 2.00000 170 -3.7673 2.00000 171 -3.7358 2.00000 172 -3.6398 2.00000 173 -3.6137 2.00000 174 -3.5719 2.00000 175 -3.4927 2.00000 176 -3.4431 2.00000 177 -3.4054 2.00000 178 -3.3888 2.00000 179 -3.3633 2.00000 180 -3.3630 2.00000 181 -3.3472 2.00000 182 -3.2723 2.00000 183 -3.2590 2.00000 184 -3.2405 2.00000 185 -3.2069 2.00000 186 -3.1989 2.00000 187 -3.1915 2.00000 188 -3.1517 2.00000 189 -3.1342 2.00000 190 -3.1130 2.00000 191 -3.1130 2.00000 192 -3.0803 2.00000 193 -3.0385 2.00000 194 -2.9731 2.00000 195 -2.9629 2.00000 196 -2.9475 2.00000 197 -2.8964 2.00000 198 -2.8629 2.00000 199 -2.8349 2.00000 200 -2.8062 2.00000 201 -2.7690 2.00000 202 -2.7664 2.00000 203 -2.6801 2.00000 204 -2.6640 2.00000 205 -2.6327 2.00000 206 -2.6130 2.00000 207 -2.5891 2.00000 208 -2.5890 2.00000 209 -2.4183 2.00000 210 -2.3874 2.00000 211 -2.2883 2.00000 212 -2.2592 2.00000 213 -2.2277 2.00000 214 -2.2116 2.00000 215 -2.2024 2.00000 216 -2.1712 2.00000 217 -2.1615 2.00000 218 -2.0878 2.00000 219 -1.9997 2.00000 220 -1.9925 2.00000 221 -1.9349 2.00000 222 -1.9167 2.00000 223 -1.8929 2.00000 224 -1.8745 2.00000 225 -1.7503 2.00000 226 -1.7403 2.00000 227 -1.7351 2.00000 228 -1.7309 2.00000 229 -1.5381 2.00000 230 -1.5290 2.00000 231 -1.5266 2.00000 232 -1.5088 2.00000 233 -1.4758 2.00000 234 -1.4656 2.00000 235 -1.3974 2.00000 236 -1.3614 2.00000 237 -1.2988 2.00000 238 -1.2974 2.00000 239 -1.2285 2.00000 240 -1.2074 2.00000 241 -1.1847 2.00000 242 -1.1834 2.00000 243 -1.1690 2.00000 244 -1.1525 2.00000 245 -1.1383 2.00000 246 -1.1367 2.00000 247 -1.0944 2.00000 248 -1.0591 2.00000 249 -1.0431 2.00000 250 -1.0296 2.00000 251 -1.0255 2.00000 252 -1.0046 2.00000 253 -0.9920 2.00000 254 -0.9744 2.00000 255 -0.9682 2.00000 256 -0.9559 2.00000 257 -0.9459 2.00000 258 -0.9020 2.00000 259 -0.8963 2.00000 260 -0.8876 2.00000 261 -0.8707 2.00000 262 -0.8682 2.00000 263 -0.8292 2.00000 264 -0.8277 2.00000 265 -0.8084 2.00000 266 -0.8037 2.00000 267 -0.7840 2.00000 268 -0.7649 2.00000 269 -0.7296 2.00000 270 -0.7290 2.00000 271 -0.7141 2.00000 272 -0.6906 2.00000 273 -0.6683 2.00000 274 -0.6427 2.00000 275 -0.6303 2.00000 276 -0.5675 2.00000 277 -0.5658 2.00000 278 -0.5229 2.00000 279 -0.3301 2.00000 280 -0.3247 2.00000 281 5.4646 0.00000 282 5.6905 0.00000 283 5.8177 0.00000 284 5.9061 0.00000 285 6.4352 0.00000 286 6.4650 0.00000 287 6.6468 0.00000 288 6.8100 0.00000 289 6.8167 0.00000 290 6.9378 0.00000 291 7.0357 0.00000 292 7.0818 0.00000 293 7.2087 0.00000 294 7.2510 0.00000 295 7.2599 0.00000 296 7.3132 0.00000 297 7.3723 0.00000 298 7.4512 0.00000 299 7.4908 0.00000 300 7.5630 0.00000 301 7.6024 0.00000 302 7.6147 0.00000 303 7.6266 0.00000 304 7.7801 0.00000 305 7.8162 0.00000 306 7.8585 0.00000 307 7.8679 0.00000 308 7.8961 0.00000 309 7.9361 0.00000 310 7.9701 0.00000 311 8.0196 0.00000 312 8.0466 0.00000 313 8.0722 0.00000 314 8.0723 0.00000 315 8.1374 0.00000 316 8.1699 0.00000 317 8.1727 0.00000 318 8.1915 0.00000 319 8.2270 0.00000 320 8.2426 0.00000 321 8.3590 0.00000 322 8.3804 0.00000 323 8.4049 0.00000 324 8.4153 0.00000 325 8.4232 0.00000 326 8.4635 0.00000 327 8.5196 0.00000 328 8.5350 0.00000 329 8.5371 0.00000 330 8.5416 0.00000 331 8.6273 0.00000 332 8.6694 0.00000 333 8.6780 0.00000 334 8.7295 0.00000 335 8.7476 0.00000 336 8.7910 0.00000 337 8.7962 0.00000 338 8.8112 0.00000 339 8.8369 0.00000 340 8.8973 0.00000 341 8.9230 0.00000 342 8.9833 0.00000 343 9.0167 0.00000 344 9.0421 0.00000 345 9.0527 0.00000 346 9.0825 0.00000 347 9.1138 0.00000 348 9.1318 0.00000 349 9.1529 0.00000 350 9.2119 0.00000 351 9.2207 0.00000 352 9.2431 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0490 2.00000 2 -28.0490 2.00000 3 -27.7237 2.00000 4 -27.7237 2.00000 5 -27.5834 2.00000 6 -27.5833 2.00000 7 -27.5750 2.00000 8 -27.5749 2.00000 9 -23.4451 2.00000 10 -23.4381 2.00000 11 -23.3910 2.00000 12 -23.3833 2.00000 13 -23.2129 2.00000 14 -23.2055 2.00000 15 -23.1426 2.00000 16 -23.1405 2.00000 17 -19.9071 2.00000 18 -19.8511 2.00000 19 -19.8433 2.00000 20 -19.7586 2.00000 21 -19.7372 2.00000 22 -19.7349 2.00000 23 -19.7289 2.00000 24 -19.7093 2.00000 25 -19.6677 2.00000 26 -19.6529 2.00000 27 -19.6378 2.00000 28 -19.6020 2.00000 29 -19.5909 2.00000 30 -19.5849 2.00000 31 -19.5149 2.00000 32 -19.5142 2.00000 33 -19.5061 2.00000 34 -19.5037 2.00000 35 -19.4707 2.00000 36 -19.4690 2.00000 37 -19.2848 2.00000 38 -19.2593 2.00000 39 -19.2317 2.00000 40 -19.2107 2.00000 41 -19.2064 2.00000 42 -19.1991 2.00000 43 -19.1910 2.00000 44 -19.1768 2.00000 45 -19.1709 2.00000 46 -19.1228 2.00000 47 -19.0808 2.00000 48 -19.0776 2.00000 49 -19.0605 2.00000 50 -19.0580 2.00000 51 -19.0275 2.00000 52 -19.0255 2.00000 53 -19.0231 2.00000 54 -18.9942 2.00000 55 -18.9640 2.00000 56 -18.9580 2.00000 57 -18.9443 2.00000 58 -18.9257 2.00000 59 -18.8667 2.00000 60 -18.8444 2.00000 61 -18.8035 2.00000 62 -18.7797 2.00000 63 -13.4079 2.00000 64 -13.4070 2.00000 65 -12.8511 2.00000 66 -12.8462 2.00000 67 -12.7947 2.00000 68 -12.7933 2.00000 69 -12.6880 2.00000 70 -12.6811 2.00000 71 -11.5648 2.00000 72 -11.5647 2.00000 73 -11.5549 2.00000 74 -11.5517 2.00000 75 -11.5228 2.00000 76 -11.5226 2.00000 77 -11.2514 2.00000 78 -11.2502 2.00000 79 -11.2316 2.00000 80 -11.2279 2.00000 81 -11.2166 2.00000 82 -11.2160 2.00000 83 -11.1780 2.00000 84 -11.1679 2.00000 85 -11.1321 2.00000 86 -11.1284 2.00000 87 -11.1034 2.00000 88 -11.0978 2.00000 89 -11.0780 2.00000 90 -11.0738 2.00000 91 -11.0735 2.00000 92 -11.0725 2.00000 93 -11.0542 2.00000 94 -11.0529 2.00000 95 -9.4235 2.00000 96 -9.2350 2.00000 97 -9.2148 2.00000 98 -9.1533 2.00000 99 -9.0527 2.00000 100 -8.9957 2.00000 101 -8.9525 2.00000 102 -8.7800 2.00000 103 -7.9434 2.00000 104 -7.8751 2.00000 105 -7.8373 2.00000 106 -7.7074 2.00000 107 -7.6821 2.00000 108 -7.6111 2.00000 109 -7.5853 2.00000 110 -7.5287 2.00000 111 -7.5278 2.00000 112 -7.4428 2.00000 113 -7.4409 2.00000 114 -7.4307 2.00000 115 -7.4159 2.00000 116 -7.4149 2.00000 117 -7.3738 2.00000 118 -7.3252 2.00000 119 -7.3240 2.00000 120 -7.3130 2.00000 121 -7.2308 2.00000 122 -7.2063 2.00000 123 -7.1917 2.00000 124 -7.1499 2.00000 125 -7.0957 2.00000 126 -6.9682 2.00000 127 -6.9005 2.00000 128 -6.8777 2.00000 129 -6.7993 2.00000 130 -6.7816 2.00000 131 -6.7144 2.00000 132 -6.6624 2.00000 133 -6.6342 2.00000 134 -6.6126 2.00000 135 -6.5366 2.00000 136 -6.4896 2.00000 137 -6.3682 2.00000 138 -6.3411 2.00000 139 -6.3305 2.00000 140 -6.3294 2.00000 141 -6.3029 2.00000 142 -6.1883 2.00000 143 -6.1836 2.00000 144 -6.1391 2.00000 145 -6.0036 2.00000 146 -5.9642 2.00000 147 -5.7649 2.00000 148 -5.7537 2.00000 149 -5.3221 2.00000 150 -5.2218 2.00000 151 -5.0986 2.00000 152 -5.0262 2.00000 153 -4.9123 2.00000 154 -4.8954 2.00000 155 -4.8942 2.00000 156 -4.8074 2.00000 157 -4.7782 2.00000 158 -4.6657 2.00000 159 -4.4987 2.00000 160 -4.4982 2.00000 161 -4.4892 2.00000 162 -4.4593 2.00000 163 -4.4399 2.00000 164 -4.4043 2.00000 165 -4.3821 2.00000 166 -4.3681 2.00000 167 -4.2702 2.00000 168 -4.2600 2.00000 169 -3.8044 2.00000 170 -3.7672 2.00000 171 -3.7559 2.00000 172 -3.6582 2.00000 173 -3.5795 2.00000 174 -3.5659 2.00000 175 -3.4804 2.00000 176 -3.4131 2.00000 177 -3.4002 2.00000 178 -3.3929 2.00000 179 -3.3882 2.00000 180 -3.3633 2.00000 181 -3.3333 2.00000 182 -3.3000 2.00000 183 -3.2808 2.00000 184 -3.2181 2.00000 185 -3.1993 2.00000 186 -3.1986 2.00000 187 -3.1761 2.00000 188 -3.1608 2.00000 189 -3.1214 2.00000 190 -3.1201 2.00000 191 -3.1040 2.00000 192 -3.0861 2.00000 193 -3.0201 2.00000 194 -2.9940 2.00000 195 -2.9890 2.00000 196 -2.9417 2.00000 197 -2.9117 2.00000 198 -2.8508 2.00000 199 -2.8380 2.00000 200 -2.7926 2.00000 201 -2.7727 2.00000 202 -2.7603 2.00000 203 -2.6749 2.00000 204 -2.6680 2.00000 205 -2.6376 2.00000 206 -2.6047 2.00000 207 -2.5873 2.00000 208 -2.5777 2.00000 209 -2.4505 2.00000 210 -2.3693 2.00000 211 -2.2761 2.00000 212 -2.2662 2.00000 213 -2.2367 2.00000 214 -2.2013 2.00000 215 -2.1895 2.00000 216 -2.1891 2.00000 217 -2.1646 2.00000 218 -2.0796 2.00000 219 -1.9961 2.00000 220 -1.9943 2.00000 221 -1.9349 2.00000 222 -1.9290 2.00000 223 -1.8898 2.00000 224 -1.8882 2.00000 225 -1.7688 2.00000 226 -1.7453 2.00000 227 -1.7336 2.00000 228 -1.7239 2.00000 229 -1.5368 2.00000 230 -1.5316 2.00000 231 -1.5212 2.00000 232 -1.5082 2.00000 233 -1.4653 2.00000 234 -1.4591 2.00000 235 -1.3859 2.00000 236 -1.3546 2.00000 237 -1.3014 2.00000 238 -1.2869 2.00000 239 -1.2505 2.00000 240 -1.2263 2.00000 241 -1.2073 2.00000 242 -1.1954 2.00000 243 -1.1697 2.00000 244 -1.1540 2.00000 245 -1.1480 2.00000 246 -1.1426 2.00000 247 -1.0687 2.00000 248 -1.0640 2.00000 249 -1.0594 2.00000 250 -1.0359 2.00000 251 -1.0227 2.00000 252 -0.9871 2.00000 253 -0.9721 2.00000 254 -0.9633 2.00000 255 -0.9487 2.00000 256 -0.9288 2.00000 257 -0.9267 2.00000 258 -0.9196 2.00000 259 -0.9042 2.00000 260 -0.8971 2.00000 261 -0.8695 2.00000 262 -0.8647 2.00000 263 -0.8605 2.00000 264 -0.8254 2.00000 265 -0.8100 2.00000 266 -0.7964 2.00000 267 -0.7728 2.00000 268 -0.7595 2.00000 269 -0.7392 2.00000 270 -0.7276 2.00000 271 -0.7196 2.00000 272 -0.6725 2.00000 273 -0.6667 2.00000 274 -0.6593 2.00000 275 -0.6420 2.00000 276 -0.5877 2.00000 277 -0.5549 2.00000 278 -0.5170 2.00000 279 -0.3310 2.00000 280 -0.3183 2.00000 281 5.5678 0.00000 282 5.6866 0.00000 283 5.9968 0.00000 284 6.0359 0.00000 285 6.1077 0.00000 286 6.1676 0.00000 287 6.4458 0.00000 288 6.6537 0.00000 289 7.0073 0.00000 290 7.0146 0.00000 291 7.1105 0.00000 292 7.1508 0.00000 293 7.1925 0.00000 294 7.3484 0.00000 295 7.3863 0.00000 296 7.4047 0.00000 297 7.4270 0.00000 298 7.4300 0.00000 299 7.4734 0.00000 300 7.5656 0.00000 301 7.5785 0.00000 302 7.6914 0.00000 303 7.7345 0.00000 304 7.7716 0.00000 305 7.8051 0.00000 306 7.8264 0.00000 307 7.8422 0.00000 308 7.8737 0.00000 309 7.9632 0.00000 310 7.9957 0.00000 311 8.0029 0.00000 312 8.0493 0.00000 313 8.0641 0.00000 314 8.0841 0.00000 315 8.0943 0.00000 316 8.1212 0.00000 317 8.2000 0.00000 318 8.2003 0.00000 319 8.2259 0.00000 320 8.2689 0.00000 321 8.2901 0.00000 322 8.3274 0.00000 323 8.3729 0.00000 324 8.4012 0.00000 325 8.4648 0.00000 326 8.4690 0.00000 327 8.4733 0.00000 328 8.5179 0.00000 329 8.5211 0.00000 330 8.5631 0.00000 331 8.5715 0.00000 332 8.6215 0.00000 333 8.6502 0.00000 334 8.7358 0.00000 335 8.7524 0.00000 336 8.7783 0.00000 337 8.8051 0.00000 338 8.8344 0.00000 339 8.8727 0.00000 340 8.8929 0.00000 341 8.9082 0.00000 342 8.9159 0.00000 343 8.9419 0.00000 344 9.0414 0.00000 345 9.0582 0.00000 346 9.1378 0.00000 347 9.1464 0.00000 348 9.1535 0.00000 349 9.2006 0.00000 350 9.2152 0.00000 351 9.2414 0.00000 352 9.2875 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.720 0.137 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.137 -2.151 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.742 0.000 0.000 -16.495 0.000 0.000 -0.000 -0.001 0.000 -16.745 0.002 0.000 -16.499 0.002 -0.002 -0.002 0.000 0.002 -16.744 0.000 0.002 -16.498 0.000 0.000 -16.495 0.000 0.000 -16.246 0.000 0.000 -0.000 -0.001 0.000 -16.499 0.002 0.000 -16.249 0.001 -0.002 -0.002 0.000 0.002 -16.498 0.000 0.001 -16.248 0.000 0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.007 -0.032 0.000 0.007 0.032 0.000 0.000 0.001 -0.001 0.001 -0.006 0.218 0.000 0.048 0.021 0.000 -0.043 -0.005 0.000 0.000 -0.001 -0.000 -0.001 0.000 0.000 3.420 0.000 0.000 -1.386 0.000 0.000 0.036 -0.000 0.000 0.000 0.000 -0.007 0.048 0.000 3.171 0.029 0.000 -1.179 -0.016 0.000 0.000 0.026 -0.012 -0.001 -0.032 0.021 0.000 0.029 3.276 0.000 -0.016 -1.268 0.000 0.000 -0.019 -0.009 -0.008 0.000 0.000 -1.386 0.000 0.000 1.364 0.000 0.000 -0.028 -0.000 0.000 0.000 0.000 0.007 -0.043 0.000 -1.179 -0.016 0.000 1.196 0.003 0.000 0.000 -0.021 0.014 0.001 0.032 -0.005 0.000 -0.016 -1.268 0.000 0.003 1.271 0.000 0.000 0.015 0.008 0.010 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.026 -0.019 0.000 -0.021 0.015 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.012 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.001 -0.008 0.000 0.001 0.010 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994121 Edisp (eV): -12.71387 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.69385 1159.69385 1159.69385 Ewald -5500.70928 -8413.50018 -7150.62227 -0.00000 0.00000 423.69495 Hartree 5776.01963 3854.67077 4382.81902 -0.00006 0.00002 285.64133 E(xc) -2509.81915 -2514.54441 -2510.39014 0.00015 0.00003 1.32192 Local -8570.78433 -3952.55822 -5507.74713 0.00191 -0.00001 -685.86408 n-local -688.64861 -697.28172 -686.47802 -0.01475 0.00022 -1.73062 augment 157.57783 171.17902 155.16969 -0.00224 -0.00018 -0.53174 Kinetic 10188.85984 10407.14228 10171.62435 0.06020 0.00240 -22.71188 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.76438 -15.14960 -13.73910 -0.00000 0.00000 0.39247 ------------------------------------------------------------------------------------- Total -1.57460 -0.34822 0.33025 0.00000 0.00000 0.21234 in kB -1.69434 -0.37470 0.35536 0.00000 0.00000 0.22849 external pressure = -0.57 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.96 direct lattice vectors reciprocal lattice vectors 19.814420592 0.000000000 -0.209363178 0.050519977 -0.062857547 0.004891327 9.907210296 7.954494320 -0.104681589 0.000000000 0.125715094 0.000000000 -0.915579260 0.000000000 9.456542039 0.001118487 0.000000000 0.105855191 length of vectors 19.815526648 12.705815754 9.500761692 0.080791487 0.125715094 0.105861100 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.119E+03 -.384E-05 0.487E+02 0.118E+03 0.177E-10 -.489E+02 0.729E+00 -.136E-19 0.208E+00 -.739E-02 0.334E-06 0.116E-03 0.119E+03 0.384E-05 -.487E+02 -.118E+03 -.143E-10 0.489E+02 -.729E+00 0.136E-19 -.208E+00 0.739E-02 -.334E-06 -.116E-03 -.139E+03 -.101E-04 0.692E+02 0.138E+03 0.474E-11 -.689E+02 0.372E+00 0.000E+00 -.227E+00 0.249E-02 -.245E-06 0.129E-02 0.139E+03 0.101E-04 -.692E+02 -.138E+03 -.416E-11 0.689E+02 -.372E+00 0.000E+00 0.227E+00 -.249E-02 0.245E-06 -.129E-02 -.300E+02 -.749E+02 -.613E+02 0.295E+02 0.745E+02 0.618E+02 0.403E+00 0.466E+00 -.399E+00 -.511E-02 0.230E-02 -.759E-03 0.300E+02 -.749E+02 0.613E+02 -.295E+02 0.745E+02 -.618E+02 -.403E+00 0.466E+00 0.399E+00 0.511E-02 0.230E-02 0.759E-03 0.300E+02 0.749E+02 0.613E+02 -.295E+02 -.745E+02 -.618E+02 -.403E+00 -.466E+00 0.399E+00 0.511E-02 -.230E-02 0.759E-03 -.300E+02 0.749E+02 -.613E+02 0.295E+02 -.745E+02 0.618E+02 0.403E+00 -.466E+00 -.399E+00 -.511E-02 -.230E-02 -.759E-03 -.761E-12 0.510E-13 -.224E-11 -.262E-11 0.221E-12 -.519E-11 -.265E-27 0.000E+00 -.202E-27 0.672E-13 -.408E-12 0.248E-13 0.808E-13 -.293E-14 0.202E-13 0.142E-12 -.217E-12 0.219E-13 0.328E-27 0.000E+00 0.000E+00 0.303E-12 -.312E-12 0.109E-11 -.581E-13 -.242E-13 -.424E-13 0.161E-11 -.345E-11 -.665E-11 0.303E-27 0.000E+00 0.000E+00 -.279E-12 0.249E-12 -.209E-12 -.418E-12 -.486E-12 0.178E-11 -.375E-12 0.230E-12 -.254E-12 -.555E-27 0.000E+00 0.121E-26 0.315E-13 -.575E-12 -.870E-12 0.653E-01 -.249E+01 -.132E+00 -.141E+00 0.261E+01 -.114E+00 0.700E-01 -.139E+00 0.258E+00 0.213E-03 0.815E-03 -.311E-03 -.653E-01 -.249E+01 0.132E+00 0.141E+00 0.261E+01 0.114E+00 -.700E-01 -.139E+00 -.258E+00 -.213E-03 0.815E-03 0.311E-03 -.653E-01 0.249E+01 0.132E+00 0.141E+00 -.261E+01 0.114E+00 -.700E-01 0.139E+00 -.258E+00 -.213E-03 -.815E-03 0.311E-03 0.653E-01 0.249E+01 -.132E+00 -.141E+00 -.261E+01 -.114E+00 0.700E-01 0.139E+00 0.258E+00 0.213E-03 -.815E-03 -.311E-03 -.466E+02 -.246E+01 -.728E+01 0.455E+02 0.615E+00 0.767E+01 0.120E+01 0.183E+01 -.379E+00 -.350E-02 0.308E-02 0.223E-03 0.466E+02 -.246E+01 0.728E+01 -.455E+02 0.615E+00 -.767E+01 -.120E+01 0.183E+01 0.379E+00 0.350E-02 0.308E-02 -.222E-03 0.466E+02 0.246E+01 0.728E+01 -.455E+02 -.615E+00 -.767E+01 -.120E+01 -.183E+01 0.379E+00 0.350E-02 -.308E-02 -.223E-03 -.466E+02 0.246E+01 -.728E+01 0.455E+02 -.615E+00 0.767E+01 0.120E+01 -.183E+01 -.379E+00 -.350E-02 -.308E-02 0.222E-03 0.568E+02 -.447E+01 0.765E+01 -.594E+02 0.604E+01 -.791E+01 0.240E+01 -.172E+01 0.359E+00 0.400E-02 0.279E-02 -.285E-02 -.568E+02 -.447E+01 -.765E+01 0.594E+02 0.604E+01 0.791E+01 -.240E+01 -.172E+01 -.359E+00 -.400E-02 0.279E-02 0.285E-02 -.568E+02 0.447E+01 -.765E+01 0.594E+02 -.604E+01 0.791E+01 -.240E+01 0.172E+01 -.359E+00 -.400E-02 -.279E-02 0.285E-02 0.568E+02 0.447E+01 0.765E+01 -.594E+02 -.604E+01 -.791E+01 0.240E+01 0.172E+01 0.359E+00 0.400E-02 -.279E-02 -.285E-02 -.597E+01 -.743E-06 -.504E+02 0.564E+01 -.243E-12 0.506E+02 0.355E+00 0.542E-19 -.850E-01 0.392E-02 -.159E-06 0.202E-02 0.597E+01 0.743E-06 0.504E+02 -.564E+01 0.213E-11 -.506E+02 -.355E+00 -.542E-19 0.850E-01 -.392E-02 0.159E-06 -.202E-02 0.305E+02 -.449E-05 0.604E+02 -.311E+02 -.384E-11 -.609E+02 0.619E+00 0.000E+00 0.557E+00 -.718E-03 -.201E-06 0.105E-02 -.305E+02 0.449E-05 -.604E+02 0.311E+02 0.782E-12 0.609E+02 -.619E+00 0.000E+00 -.557E+00 0.718E-03 0.201E-06 -.105E-02 0.231E+02 -.802E+02 0.310E+02 -.235E+02 0.804E+02 -.314E+02 0.422E+00 -.820E-01 0.375E+00 -.586E-02 0.143E-02 -.178E-02 -.231E+02 -.802E+02 -.310E+02 0.235E+02 0.804E+02 0.314E+02 -.422E+00 -.820E-01 -.375E+00 0.586E-02 0.143E-02 0.178E-02 -.231E+02 0.802E+02 -.310E+02 0.235E+02 -.804E+02 0.314E+02 -.422E+00 0.820E-01 -.375E+00 0.586E-02 -.143E-02 0.178E-02 0.231E+02 0.802E+02 0.310E+02 -.235E+02 -.804E+02 -.314E+02 0.422E+00 0.820E-01 0.375E+00 -.586E-02 -.143E-02 -.178E-02 0.173E+02 -.230E+03 0.100E+03 -.264E+02 0.266E+03 -.121E+03 0.908E+01 -.358E+02 0.202E+02 0.687E-03 0.342E-02 0.456E-02 -.173E+02 -.230E+03 -.100E+03 0.264E+02 0.266E+03 0.121E+03 -.908E+01 -.358E+02 -.202E+02 -.687E-03 0.342E-02 -.456E-02 -.173E+02 0.230E+03 -.100E+03 0.264E+02 -.266E+03 0.121E+03 -.908E+01 0.358E+02 -.202E+02 -.687E-03 -.342E-02 -.456E-02 0.173E+02 0.230E+03 0.100E+03 -.264E+02 -.266E+03 -.121E+03 0.908E+01 0.358E+02 0.202E+02 0.687E-03 -.342E-02 0.456E-02 0.117E+02 0.219E+03 0.108E+03 -.190E+02 -.256E+03 -.131E+03 0.731E+01 0.366E+02 0.222E+02 -.325E-02 0.139E-02 -.210E-02 -.117E+02 0.219E+03 -.108E+03 0.190E+02 -.256E+03 0.131E+03 -.731E+01 0.366E+02 -.222E+02 0.325E-02 0.139E-02 0.210E-02 -.117E+02 -.219E+03 -.108E+03 0.190E+02 0.256E+03 0.131E+03 -.731E+01 -.366E+02 -.222E+02 0.325E-02 -.139E-02 0.210E-02 0.117E+02 -.219E+03 0.108E+03 -.190E+02 0.256E+03 -.131E+03 0.731E+01 -.366E+02 0.222E+02 -.325E-02 -.139E-02 -.210E-02 0.457E+02 0.936E+01 -.226E+03 -.608E+02 -.113E+02 0.267E+03 0.152E+02 0.197E+01 -.409E+02 -.446E-02 0.324E-02 0.419E-03 -.457E+02 0.936E+01 0.226E+03 0.608E+02 -.113E+02 -.267E+03 -.152E+02 0.197E+01 0.409E+02 0.446E-02 0.324E-02 -.419E-03 -.457E+02 -.936E+01 0.226E+03 0.608E+02 0.113E+02 -.267E+03 -.152E+02 -.197E+01 0.409E+02 0.446E-02 -.324E-02 -.419E-03 0.457E+02 -.936E+01 -.226E+03 -.608E+02 0.113E+02 0.267E+03 0.152E+02 -.197E+01 -.409E+02 -.446E-02 -.324E-02 0.419E-03 -.546E+01 -.200E+03 0.104E+03 -.269E+01 0.234E+03 -.121E+03 0.816E+01 -.345E+02 0.175E+02 -.164E-02 0.122E-02 -.485E-03 0.546E+01 -.200E+03 -.104E+03 0.269E+01 0.234E+03 0.121E+03 -.816E+01 -.345E+02 -.175E+02 0.164E-02 0.122E-02 0.485E-03 0.546E+01 0.200E+03 -.104E+03 0.269E+01 -.234E+03 0.121E+03 -.816E+01 0.345E+02 -.175E+02 0.164E-02 -.122E-02 0.485E-03 -.546E+01 0.200E+03 0.104E+03 -.269E+01 -.234E+03 -.121E+03 0.816E+01 0.345E+02 0.175E+02 -.164E-02 -.122E-02 -.485E-03 0.395E+01 0.191E+03 0.110E+03 -.151E+02 -.222E+03 -.126E+03 0.112E+02 0.314E+02 0.169E+02 -.123E-03 0.617E-02 -.969E-03 -.395E+01 0.191E+03 -.110E+03 0.151E+02 -.222E+03 0.126E+03 -.112E+02 0.314E+02 -.169E+02 0.123E-03 0.617E-02 0.969E-03 -.395E+01 -.191E+03 -.110E+03 0.151E+02 0.222E+03 0.126E+03 -.112E+02 -.314E+02 -.169E+02 0.123E-03 -.617E-02 0.969E-03 0.395E+01 -.191E+03 0.110E+03 -.151E+02 0.222E+03 -.126E+03 0.112E+02 -.314E+02 0.169E+02 -.123E-03 -.617E-02 -.969E-03 0.222E+02 -.167E+02 -.221E+03 -.355E+02 0.179E+02 0.261E+03 0.133E+02 -.106E+01 -.395E+02 0.635E-03 0.188E-02 -.641E-02 -.222E+02 -.167E+02 0.221E+03 0.355E+02 0.179E+02 -.261E+03 -.133E+02 -.106E+01 0.395E+02 -.635E-03 0.188E-02 0.641E-02 -.222E+02 0.167E+02 0.221E+03 0.355E+02 -.179E+02 -.261E+03 -.133E+02 0.106E+01 0.395E+02 -.635E-03 -.188E-02 0.641E-02 0.222E+02 0.167E+02 -.221E+03 -.355E+02 -.179E+02 0.261E+03 0.133E+02 0.106E+01 -.395E+02 0.635E-03 -.188E-02 -.641E-02 -.238E+03 -.499E+02 -.207E+02 0.278E+03 0.565E+02 0.263E+02 -.402E+02 -.653E+01 -.568E+01 -.316E-02 0.186E-02 -.727E-04 0.238E+03 -.499E+02 0.207E+02 -.278E+03 0.565E+02 -.263E+02 0.402E+02 -.653E+01 0.568E+01 0.316E-02 0.186E-02 0.729E-04 0.238E+03 0.499E+02 0.207E+02 -.278E+03 -.565E+02 -.263E+02 0.402E+02 0.653E+01 0.568E+01 0.316E-02 -.186E-02 0.727E-04 -.238E+03 0.499E+02 -.207E+02 0.278E+03 -.565E+02 0.263E+02 -.402E+02 0.653E+01 -.568E+01 -.316E-02 -.186E-02 -.729E-04 -.278E+03 0.236E+02 -.523E+00 0.325E+03 -.264E+02 0.166E+01 -.471E+02 0.281E+01 -.117E+01 -.325E-02 0.343E-02 -.450E-02 0.278E+03 0.236E+02 0.523E+00 -.325E+03 -.264E+02 -.166E+01 0.471E+02 0.281E+01 0.117E+01 0.324E-02 0.343E-02 0.450E-02 0.278E+03 -.236E+02 0.523E+00 -.325E+03 0.264E+02 -.166E+01 0.471E+02 -.281E+01 0.117E+01 0.325E-02 -.343E-02 0.450E-02 -.278E+03 -.236E+02 -.523E+00 0.325E+03 0.264E+02 0.166E+01 -.471E+02 -.281E+01 -.117E+01 -.324E-02 -.343E-02 -.450E-02 -.150E+02 0.345E-05 -.114E+03 -.526E-01 -.237E-11 0.832E+02 0.152E+02 0.000E+00 0.309E+02 0.122E-02 -.591E-06 -.808E-02 0.150E+02 -.345E-05 0.114E+03 0.526E-01 -.205E-12 -.832E+02 -.152E+02 0.000E+00 -.309E+02 -.122E-02 0.591E-06 0.808E-02 -.405E+01 0.293E-05 -.103E+03 0.230E+01 0.285E-11 0.700E+02 0.175E+01 0.000E+00 0.331E+02 -.214E-02 -.240E-06 0.578E-02 0.405E+01 -.293E-05 0.103E+03 -.230E+01 -.152E-11 -.700E+02 -.175E+01 0.000E+00 -.331E+02 0.214E-02 0.240E-06 -.578E-02 0.267E+02 0.505E+02 -.438E+01 -.313E+02 -.184E+02 -.449E+01 0.461E+01 -.320E+02 0.901E+01 -.406E-02 0.120E-02 -.288E-02 -.267E+02 0.505E+02 0.438E+01 0.313E+02 -.184E+02 0.449E+01 -.461E+01 -.320E+02 -.901E+01 0.406E-02 0.120E-02 0.288E-02 -.267E+02 -.505E+02 0.438E+01 0.313E+02 0.184E+02 0.449E+01 -.461E+01 0.320E+02 -.901E+01 0.406E-02 -.120E-02 0.288E-02 0.267E+02 -.505E+02 -.438E+01 -.313E+02 0.184E+02 -.449E+01 0.461E+01 0.320E+02 0.901E+01 -.406E-02 -.120E-02 -.288E-02 0.236E+02 -.115E+03 0.134E+03 -.621E+02 0.112E+03 -.145E+03 0.385E+02 0.357E+01 0.108E+02 -.109E-02 0.765E-03 -.120E-01 -.236E+02 -.115E+03 -.134E+03 0.621E+02 0.112E+03 0.145E+03 -.385E+02 0.357E+01 -.108E+02 0.109E-02 0.765E-03 0.120E-01 -.236E+02 0.115E+03 -.134E+03 0.621E+02 -.112E+03 0.145E+03 -.385E+02 -.357E+01 -.108E+02 0.109E-02 -.765E-03 0.120E-01 0.236E+02 0.115E+03 0.134E+03 -.621E+02 -.112E+03 -.145E+03 0.385E+02 -.357E+01 0.108E+02 -.109E-02 -.765E-03 -.120E-01 0.182E+02 0.898E+02 0.112E+03 -.544E+02 -.758E+02 -.116E+03 0.362E+02 -.141E+02 0.349E+01 0.904E-02 0.735E-02 0.488E-02 -.182E+02 0.898E+02 -.112E+03 0.544E+02 -.758E+02 0.116E+03 -.362E+02 -.141E+02 -.349E+01 -.904E-02 0.736E-02 -.488E-02 -.182E+02 -.898E+02 -.112E+03 0.544E+02 0.758E+02 0.116E+03 -.362E+02 0.141E+02 -.349E+01 -.904E-02 -.735E-02 -.488E-02 0.182E+02 -.898E+02 0.112E+03 -.544E+02 0.758E+02 -.116E+03 0.362E+02 0.141E+02 0.349E+01 0.904E-02 -.736E-02 0.488E-02 -.224E+02 0.274E+02 -.272E+02 0.442E+02 -.534E+01 0.402E+02 -.218E+02 -.221E+02 -.130E+02 -.297E-02 0.381E-02 -.150E-02 0.224E+02 0.274E+02 0.272E+02 -.442E+02 -.534E+01 -.402E+02 0.218E+02 -.221E+02 0.130E+02 0.297E-02 0.381E-02 0.150E-02 0.224E+02 -.274E+02 0.272E+02 -.442E+02 0.534E+01 -.402E+02 0.218E+02 0.221E+02 0.130E+02 0.297E-02 -.381E-02 0.150E-02 -.224E+02 -.274E+02 -.272E+02 0.442E+02 0.534E+01 0.402E+02 -.218E+02 0.221E+02 -.130E+02 -.297E-02 -.381E-02 -.150E-02 0.427E+02 -.386E-05 -.477E+02 -.718E+02 0.299E-13 0.254E+02 0.291E+02 0.000E+00 0.224E+02 -.762E-02 0.143E-06 -.488E-02 -.427E+02 0.386E-05 0.477E+02 0.718E+02 0.256E-11 -.254E+02 -.291E+02 0.000E+00 -.224E+02 0.762E-02 -.143E-06 0.488E-02 -.732E+02 -.527E-05 -.306E+02 0.808E+02 -.925E-12 0.317E+02 -.772E+01 0.000E+00 -.977E+00 0.109E-03 -.567E-07 -.233E-03 0.732E+02 0.527E-05 0.306E+02 -.808E+02 0.354E-12 -.317E+02 0.772E+01 0.000E+00 0.977E+00 -.109E-03 0.567E-07 0.233E-03 0.266E+02 0.570E-06 -.936E+02 -.301E+02 -.386E-12 0.101E+03 0.352E+01 -.339E-20 -.768E+01 -.172E-03 -.819E-07 0.474E-03 -.266E+02 -.570E-06 0.936E+02 0.301E+02 -.831E-13 -.101E+03 -.352E+01 0.339E-20 0.768E+01 0.172E-03 0.819E-07 -.474E-03 -.514E+02 -.860E-06 -.430E+02 0.580E+02 0.278E-12 0.463E+02 -.659E+01 -.847E-21 -.330E+01 -.147E-02 -.192E-07 0.217E-03 0.514E+02 0.860E-06 0.430E+02 -.580E+02 -.345E-13 -.463E+02 0.659E+01 0.847E-21 0.330E+01 0.147E-02 0.192E-07 -.217E-03 0.517E+02 0.826E-06 -.840E+02 -.572E+02 0.364E-12 0.902E+02 0.565E+01 0.000E+00 -.622E+01 0.234E-03 -.425E-07 0.426E-03 -.517E+02 -.826E-06 0.840E+02 0.572E+02 -.204E-12 -.902E+02 -.565E+01 0.000E+00 0.622E+01 -.234E-03 0.425E-07 -.426E-03 -.336E+02 0.279E+02 -.485E+02 0.377E+02 -.299E+02 0.536E+02 -.416E+01 0.194E+01 -.513E+01 0.310E-03 0.463E-04 0.178E-03 0.336E+02 0.279E+02 0.485E+02 -.377E+02 -.299E+02 -.536E+02 0.416E+01 0.194E+01 0.513E+01 -.310E-03 0.463E-04 -.178E-03 0.336E+02 -.279E+02 0.485E+02 -.377E+02 0.299E+02 -.536E+02 0.416E+01 -.194E+01 0.513E+01 -.310E-03 -.463E-04 -.178E-03 -.336E+02 -.279E+02 -.485E+02 0.377E+02 0.299E+02 0.536E+02 -.416E+01 -.194E+01 -.513E+01 0.310E-03 -.463E-04 0.178E-03 0.411E+02 0.638E+02 0.213E+02 -.454E+02 -.699E+02 -.235E+02 0.420E+01 0.603E+01 0.221E+01 -.320E-03 0.375E-03 -.159E-03 -.411E+02 0.638E+02 -.213E+02 0.454E+02 -.699E+02 0.235E+02 -.420E+01 0.603E+01 -.221E+01 0.320E-03 0.375E-03 0.159E-03 -.411E+02 -.638E+02 -.213E+02 0.454E+02 0.699E+02 0.235E+02 -.420E+01 -.603E+01 -.221E+01 0.320E-03 -.375E-03 0.159E-03 0.411E+02 -.638E+02 0.213E+02 -.454E+02 0.699E+02 -.235E+02 0.420E+01 -.603E+01 0.221E+01 -.320E-03 -.375E-03 -.159E-03 -.569E+02 -.168E+02 0.554E+02 0.633E+02 0.159E+02 -.602E+02 -.635E+01 0.901E+00 0.489E+01 -.104E-02 0.374E-03 -.507E-03 0.569E+02 -.168E+02 -.554E+02 -.633E+02 0.159E+02 0.602E+02 0.635E+01 0.901E+00 -.489E+01 0.104E-02 0.374E-03 0.506E-03 0.569E+02 0.168E+02 -.554E+02 -.633E+02 -.159E+02 0.602E+02 0.635E+01 -.901E+00 -.489E+01 0.104E-02 -.374E-03 0.507E-03 -.569E+02 0.168E+02 0.554E+02 0.633E+02 -.159E+02 -.602E+02 -.635E+01 -.901E+00 0.489E+01 -.104E-02 -.374E-03 -.506E-03 -.327E+02 -.451E+02 -.233E+02 0.354E+02 0.485E+02 0.297E+02 -.271E+01 -.334E+01 -.652E+01 -.382E-03 0.388E-03 -.298E-03 0.327E+02 -.451E+02 0.233E+02 -.354E+02 0.485E+02 -.297E+02 0.271E+01 -.334E+01 0.652E+01 0.382E-03 0.388E-03 0.298E-03 0.327E+02 0.451E+02 0.233E+02 -.354E+02 -.485E+02 -.297E+02 0.271E+01 0.334E+01 0.652E+01 0.382E-03 -.388E-03 0.298E-03 -.327E+02 0.451E+02 -.233E+02 0.354E+02 -.485E+02 0.297E+02 -.271E+01 0.334E+01 -.652E+01 -.382E-03 -.388E-03 -.298E-03 -.523E+02 0.286E+02 0.637E+02 0.578E+02 -.296E+02 -.699E+02 -.549E+01 0.974E+00 0.622E+01 -.475E-03 0.776E-03 0.667E-03 0.523E+02 0.286E+02 -.637E+02 -.578E+02 -.296E+02 0.699E+02 0.549E+01 0.974E+00 -.622E+01 0.475E-03 0.776E-03 -.667E-03 0.523E+02 -.286E+02 -.637E+02 -.578E+02 0.296E+02 0.699E+02 0.549E+01 -.974E+00 -.622E+01 0.475E-03 -.776E-03 -.667E-03 -.523E+02 -.286E+02 0.637E+02 0.578E+02 0.296E+02 -.699E+02 -.549E+01 -.974E+00 0.622E+01 -.475E-03 -.776E-03 0.667E-03 -.296E+02 0.476E+02 -.229E+02 0.322E+02 -.513E+02 0.292E+02 -.254E+01 0.380E+01 -.634E+01 -.191E-03 0.125E-02 -.598E-03 0.296E+02 0.476E+02 0.229E+02 -.322E+02 -.513E+02 -.292E+02 0.254E+01 0.380E+01 0.634E+01 0.191E-03 0.125E-02 0.598E-03 0.296E+02 -.476E+02 0.229E+02 -.322E+02 0.513E+02 -.292E+02 0.254E+01 -.380E+01 0.634E+01 0.191E-03 -.125E-02 0.598E-03 -.296E+02 -.476E+02 -.229E+02 0.322E+02 0.513E+02 0.292E+02 -.254E+01 -.380E+01 -.634E+01 -.191E-03 -.125E-02 -.598E-03 -.435E+01 0.797E+02 0.142E+00 0.509E+01 -.873E+02 -.103E+01 -.779E+00 0.763E+01 0.916E+00 -.172E-03 0.365E-03 -.712E-04 0.435E+01 0.797E+02 -.142E+00 -.509E+01 -.873E+02 0.103E+01 0.779E+00 0.763E+01 -.916E+00 0.172E-03 0.365E-03 0.713E-04 0.435E+01 -.797E+02 -.142E+00 -.509E+01 0.873E+02 0.103E+01 0.779E+00 -.763E+01 -.916E+00 0.172E-03 -.365E-03 0.712E-04 -.435E+01 -.797E+02 0.142E+00 0.509E+01 0.873E+02 -.103E+01 -.779E+00 -.763E+01 0.916E+00 -.172E-03 -.365E-03 -.713E-04 0.469E+02 -.116E+02 0.193E+02 -.539E+02 0.135E+02 -.228E+02 0.697E+01 -.182E+01 0.351E+01 -.434E-03 0.270E-03 -.870E-04 -.469E+02 -.116E+02 -.193E+02 0.539E+02 0.135E+02 0.228E+02 -.697E+01 -.182E+01 -.351E+01 0.434E-03 0.270E-03 0.870E-04 -.469E+02 0.116E+02 -.193E+02 0.539E+02 -.135E+02 0.228E+02 -.697E+01 0.182E+01 -.351E+01 0.434E-03 -.270E-03 0.870E-04 0.469E+02 0.116E+02 0.193E+02 -.539E+02 -.135E+02 -.228E+02 0.697E+01 0.182E+01 0.351E+01 -.434E-03 -.270E-03 -.870E-04 -.582E+02 -.232E-05 0.152E+02 0.652E+02 -.152E-12 -.176E+02 -.708E+01 0.000E+00 0.239E+01 -.173E-03 0.385E-07 -.352E-03 0.582E+02 0.232E-05 -.152E+02 -.652E+02 0.684E-12 0.176E+02 0.708E+01 0.000E+00 -.239E+01 0.173E-03 -.385E-07 0.352E-03 0.118E+02 -.309E-06 -.775E+02 -.120E+02 -.191E-12 0.853E+02 0.191E+00 0.000E+00 -.797E+01 -.124E-02 0.364E-07 0.723E-03 -.118E+02 0.309E-06 0.775E+02 0.120E+02 0.785E-12 -.853E+02 -.191E+00 0.000E+00 0.797E+01 0.124E-02 -.364E-07 -.723E-03 ----------------------------------------------------------------------------------------------- 0.221E-10 0.597E-10 -.718E-10 0.144E-12 -.513E-12 0.441E-12 0.240E-13 -.711E-14 0.000E+00 0.681E-12 -.163E-10 0.279E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48084 0.00000 3.93017 -0.032281 -0.000000 -0.035743 5.41800 0.00000 5.31701 0.032281 -0.000000 0.035743 2.86759 0.00000 8.59618 0.007748 -0.000000 0.046397 16.03125 0.00000 0.65100 -0.007748 -0.000000 -0.046397 22.94745 4.89298 7.73147 -0.027098 0.024607 -0.008868 15.76581 4.89298 1.30635 0.027098 0.024607 0.008868 5.85860 3.06151 1.41103 0.027098 -0.024607 0.008868 13.04024 3.06151 7.83615 -0.027098 -0.024607 -0.008868 9.44942 0.00000 4.62359 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.49582 3.97725 4.67593 -0.000000 -0.000000 -0.000000 14.40303 3.97725 4.57125 -0.000000 -0.000000 -0.000000 19.63178 4.01634 2.15335 0.000825 -0.034301 0.013185 19.08148 4.01634 6.88446 -0.000825 -0.034301 -0.013185 9.17427 3.93815 6.98915 -0.000825 0.034301 -0.013185 9.72457 3.93815 2.25803 0.000825 0.034301 0.013185 21.28029 5.26105 4.67107 0.024953 -0.017585 0.028836 17.43298 5.26105 4.36674 -0.024953 -0.017585 -0.028836 7.52577 2.69345 4.47142 -0.024953 0.017585 -0.028836 11.37308 2.69345 4.77575 0.024953 0.017585 0.028836 16.98980 2.74065 9.19096 -0.151012 -0.158204 0.073127 21.72346 2.74065 -0.15315 0.151012 -0.158204 -0.073127 11.81625 5.21384 -0.04847 0.151012 0.158204 -0.073127 7.08259 5.21384 9.29564 -0.151012 0.158204 0.073127 3.89782 0.00000 2.38309 0.025023 -0.000000 0.060895 15.00102 0.00000 6.86409 -0.025023 -0.000000 -0.060895 2.11330 0.00000 5.50604 0.017757 -0.000000 0.015833 16.78554 0.00000 3.74114 -0.017757 -0.000000 -0.015833 23.37298 6.16993 1.08136 -0.003538 0.001338 0.003158 15.34028 6.16993 7.95646 0.003538 0.001338 -0.003158 5.43307 1.78456 8.06114 0.003538 -0.001338 -0.003158 13.46577 1.78456 1.18604 -0.003538 -0.001338 0.003158 20.36908 3.87229 8.44961 -0.073915 0.154727 -0.049596 18.34418 3.87229 0.58821 0.073915 0.154727 0.049596 8.43697 4.08221 0.69289 0.073915 -0.154727 0.049596 10.46187 4.08221 8.55429 -0.073915 -0.154727 -0.049596 20.90739 4.14538 3.77507 -0.036030 -0.003083 -0.066698 17.80587 4.14538 5.26275 0.036030 -0.003083 0.066698 7.89866 3.80911 5.36743 0.036030 0.003083 0.066698 11.00018 3.80911 3.87975 -0.036030 0.003083 -0.066698 20.66044 5.07181 5.99573 0.011865 0.081604 -0.034880 18.05282 5.07181 3.04209 -0.011865 0.081604 0.034880 8.14561 2.88269 3.14677 -0.011865 -0.081604 0.034880 10.75323 2.88269 6.10041 0.011865 -0.081604 -0.034880 20.84977 6.56450 4.05581 -0.029170 -0.066342 0.043784 17.86349 6.56450 4.98201 0.029170 -0.066342 -0.043784 7.95628 1.38999 5.08669 0.029170 0.066342 -0.043784 10.94256 1.38999 4.16049 -0.029170 0.066342 0.043784 20.26836 1.46195 8.69999 0.019962 -0.079226 0.003296 18.44490 1.46195 0.33783 -0.019962 -0.079226 -0.003296 8.53769 6.49254 0.44251 -0.019962 0.079226 -0.003296 10.36115 6.49254 8.80467 0.019962 0.079226 0.003296 21.18417 2.92790 1.21679 -0.065414 0.042371 0.192843 17.52909 2.92790 7.82102 0.065414 0.042371 -0.192843 7.62188 5.02660 7.92571 0.065414 -0.042371 -0.192843 11.27696 5.02660 1.32147 -0.065414 -0.042371 0.192843 22.76492 5.33846 4.82216 -0.078663 -0.009366 -0.038761 15.94835 5.33846 4.21565 0.078663 -0.009366 0.038761 6.04114 2.61603 4.32033 0.078663 0.009366 0.038761 12.85771 2.61603 4.92685 -0.078663 0.009366 -0.038761 3.37679 2.65708 0.07589 0.012856 -0.004641 -0.002516 15.52205 2.65708 9.17129 -0.012856 -0.004641 0.002516 25.42926 5.29741 9.06661 -0.012856 0.004641 0.002516 13.28400 5.29741 -0.02879 0.012856 0.004641 -0.002516 0.80478 0.00000 1.88580 0.107425 -0.000000 0.072049 18.09407 0.00000 7.36138 -0.107425 -0.000000 -0.072049 9.97099 0.00000 6.57717 -0.009725 -0.000000 0.078967 8.92785 0.00000 2.67001 0.009725 -0.000000 -0.078967 3.57043 2.67820 5.98355 0.086056 0.072885 0.109852 15.32842 2.67820 3.26363 -0.086056 0.072885 -0.109852 25.23563 5.27630 3.15895 -0.086056 -0.072885 -0.109852 13.47764 5.27630 5.87887 0.086056 -0.072885 0.109852 20.36893 5.81024 1.42305 0.039764 0.021252 -0.015940 18.34433 5.81024 7.61477 -0.039764 0.021252 0.015940 8.43712 2.14425 7.71945 -0.039764 -0.021252 0.015940 10.46172 2.14425 1.52773 0.039764 -0.021252 -0.015940 19.63520 2.16823 6.09864 0.099717 -0.017211 0.047956 19.07807 2.16823 2.93918 -0.099717 -0.017211 -0.047956 9.17086 5.78627 3.04386 -0.099717 0.017211 -0.047956 9.72799 5.78627 6.20332 0.099717 0.017211 0.047956 3.59123 3.00245 3.10812 0.046921 -0.062031 0.008929 15.30762 3.00245 6.13906 -0.046921 -0.062031 -0.008929 25.21483 4.95205 6.03437 -0.046921 0.062031 -0.008929 13.49844 4.95205 3.00344 0.046921 0.062031 0.008929 12.21485 0.00000 7.94759 -0.004729 -0.000000 0.129324 6.68399 0.00000 1.29959 0.004729 -0.000000 -0.129324 1.78414 0.00000 2.02458 -0.129269 -0.000000 0.017940 17.11470 0.00000 7.22260 0.129269 -0.000000 -0.017940 0.40839 0.00000 2.77378 0.040501 -0.000000 0.018303 18.49045 0.00000 6.47340 -0.040501 -0.000000 -0.018303 10.85850 0.00000 7.03669 0.002952 -0.000000 -0.055038 8.04034 0.00000 2.21049 -0.002952 -0.000000 0.055038 9.32108 0.00000 7.30081 0.076057 -0.000000 -0.015536 9.57777 0.00000 1.94637 -0.076057 -0.000000 0.015536 4.17535 2.36834 6.73024 -0.043317 0.018313 -0.043194 14.72350 2.36834 2.51694 0.043317 0.018313 0.043194 24.63071 5.58615 2.41226 0.043317 -0.018313 0.043194 14.08256 5.58615 6.62555 -0.043317 -0.018313 -0.043194 3.04307 1.88613 5.70896 -0.071713 -0.033637 -0.013233 15.85578 1.88613 3.53822 0.071713 -0.033637 0.013233 25.76299 6.06837 3.43353 0.071713 0.033637 0.013233 12.95028 6.06837 5.60428 -0.071713 0.033637 -0.013233 21.15707 5.70159 0.84372 0.003294 0.006497 0.054834 17.55620 5.70159 8.19410 -0.003294 0.006497 -0.054834 7.64899 2.25290 8.29878 -0.003294 -0.006497 -0.054834 11.24985 2.25290 0.94840 0.003294 -0.006497 0.054834 20.73223 6.22925 2.24378 -0.090315 -0.012308 -0.077363 17.98103 6.22925 6.79404 0.090315 -0.012308 0.077363 8.07382 1.72524 6.89872 0.090315 0.012308 0.077363 10.82502 1.72524 2.34846 -0.090315 0.012308 -0.077363 20.29325 2.05112 5.38800 0.054994 0.023443 -0.013901 18.42001 2.05112 3.64982 -0.054994 0.023443 0.013901 8.51280 5.90337 3.75450 -0.054994 -0.023443 0.013901 10.38604 5.90337 5.49268 0.054994 -0.023443 -0.013901 19.98012 1.68290 6.89058 -0.010142 0.023928 -0.052562 18.73314 1.68290 2.14723 0.010142 0.023928 0.052562 8.82593 6.27160 2.25191 0.010142 -0.023928 0.052562 10.07291 6.27160 6.99526 -0.010142 -0.023928 -0.052562 3.68376 2.02412 2.98592 -0.005027 0.036405 0.039623 15.21509 2.02412 6.26126 0.005027 0.036405 -0.039623 25.12230 5.93037 6.15658 0.005027 -0.036405 -0.039623 13.59097 5.93037 2.88124 -0.005027 -0.036405 0.039623 22.54638 3.21397 2.46430 -0.013583 0.025699 -0.020095 16.16689 3.21397 6.57351 0.013583 0.025699 0.020095 6.25968 4.74052 6.67819 0.013583 -0.025699 0.020095 12.63917 4.74052 2.56899 -0.013583 -0.025699 -0.020095 13.16327 0.00000 7.65415 -0.034943 -0.000000 -0.041151 5.73557 0.00000 1.59303 0.034943 -0.000000 0.041151 12.21570 0.00000 8.93381 -0.054958 -0.000000 -0.184985 6.68314 0.00000 0.31336 0.054958 -0.000000 0.184985 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9835922866 eV energy without entropy= -688.9835922866 energy(sigma->0) = -688.98359229 d Force = 0.4404519E-02[ 0.236E-03, 0.857E-02] d Energy = 0.4430305E-02-0.258E-04 d Force =-0.1899555E+01[-0.191E+01,-0.189E+01] d Ewald =-0.2226527E+01 0.327E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8408493E-02 (-0.2681755E+00) number of electron 559.9999999 magnetization augmentation part 35.1147826 magnetization free energy = -0.676278135231E+03 energy without entropy= -0.676278135231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4813185E-02 (-0.5772584E-02) number of electron 559.9999999 magnetization augmentation part 35.1138646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9912 0.9912 free energy = -0.676282948416E+03 energy without entropy= -0.676282948416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3200259E-03 (-0.1079738E-03) number of electron 559.9999999 magnetization augmentation part 35.1133556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 1.0628 1.9221 free energy = -0.676282628390E+03 energy without entropy= -0.676282628390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.3200054E-04 (-0.8248536E-04) number of electron 559.9999999 magnetization augmentation part 35.1137533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3833 2.2353 0.9573 0.9573 free energy = -0.676282596390E+03 energy without entropy= -0.676282596390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.4928363E-05 (-0.1252691E-04) number of electron 559.9999999 magnetization augmentation part 35.1137600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3552 2.4295 0.8260 1.0827 1.0827 free energy = -0.676282601318E+03 energy without entropy= -0.676282601318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) :-0.2095476E-07 (-0.3861864E-05) number of electron 559.9999999 magnetization augmentation part 35.1137600 magnetization free energy = -0.676282601339E+03 energy without entropy= -0.676282601339E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3206 2 -35.3206 3 -34.9895 4 -34.9895 5 -34.8460 6 -34.8460 7 -34.8460 8 -34.8460 9 -38.8858 10 -38.9447 11 -38.8556 12 -38.8556 13 -38.8782 14 -38.8782 15 -38.8782 16 -38.8782 17 -94.9966 18 -94.9966 19 -94.9966 20 -94.9966 21 -94.7468 22 -94.7468 23 -94.7468 24 -94.7468 25 -93.7351 26 -93.7351 27 -93.2404 28 -93.2404 29 -93.0525 30 -93.0525 31 -93.0525 32 -93.0525 33 -74.3392 34 -74.3392 35 -74.3392 36 -74.3392 37 -74.5099 38 -74.5099 39 -74.5099 40 -74.5099 41 -74.4927 42 -74.4927 43 -74.4927 44 -74.4927 45 -74.6654 46 -74.6654 47 -74.6654 48 -74.6654 49 -74.5051 50 -74.5051 51 -74.5051 52 -74.5051 53 -74.4036 54 -74.4036 55 -74.4036 56 -74.4036 57 -74.5894 58 -74.5894 59 -74.5894 60 -74.5894 61 -74.0707 62 -74.0707 63 -74.0707 64 -74.0707 65 -74.9729 66 -74.9729 67 -74.6067 68 -74.6067 69 -74.9060 70 -74.9060 71 -74.9060 72 -74.9060 73 -74.8678 74 -74.8678 75 -74.8678 76 -74.8678 77 -75.1052 78 -75.1052 79 -75.1052 80 -75.1052 81 -74.9589 82 -74.9589 83 -74.9589 84 -74.9589 85 -74.7680 86 -74.7680 87 -38.4038 88 -38.4038 89 -38.8440 90 -38.8440 91 -37.7610 92 -37.7610 93 -38.6691 94 -38.6691 95 -38.0175 96 -38.0175 97 -38.0175 98 -38.0175 99 -38.3874 100 -38.3873 101 -38.3874 102 -38.3873 103 -38.3572 104 -38.3573 105 -38.3572 106 -38.3573 107 -38.4113 108 -38.4113 109 -38.4113 110 -38.4113 111 -38.8355 112 -38.8355 113 -38.8355 114 -38.8355 115 -38.5118 116 -38.5118 117 -38.5118 118 -38.5118 119 -38.4679 120 -38.4678 121 -38.4679 122 -38.4678 123 -38.2903 124 -38.2903 125 -38.2903 126 -38.2903 127 -38.2951 128 -38.2951 129 -38.3668 130 -38.3668 E-fermi : -0.0530 XC(G=0): -8.6667 alpha+bet : -7.9122 Fermi energy: -0.0529991456 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0435 2.00000 2 -28.0435 2.00000 3 -27.7274 2.00000 4 -27.7273 2.00000 5 -27.5827 2.00000 6 -27.5826 2.00000 7 -27.5743 2.00000 8 -27.5742 2.00000 9 -23.4462 2.00000 10 -23.4359 2.00000 11 -23.3885 2.00000 12 -23.3843 2.00000 13 -23.2075 2.00000 14 -23.2023 2.00000 15 -23.1403 2.00000 16 -23.1357 2.00000 17 -19.8992 2.00000 18 -19.8575 2.00000 19 -19.8334 2.00000 20 -19.7960 2.00000 21 -19.7541 2.00000 22 -19.7278 2.00000 23 -19.7185 2.00000 24 -19.7180 2.00000 25 -19.6585 2.00000 26 -19.6489 2.00000 27 -19.6323 2.00000 28 -19.6261 2.00000 29 -19.6110 2.00000 30 -19.5822 2.00000 31 -19.5221 2.00000 32 -19.5183 2.00000 33 -19.5090 2.00000 34 -19.5088 2.00000 35 -19.4747 2.00000 36 -19.4684 2.00000 37 -19.2915 2.00000 38 -19.2533 2.00000 39 -19.2226 2.00000 40 -19.2114 2.00000 41 -19.2024 2.00000 42 -19.1996 2.00000 43 -19.1861 2.00000 44 -19.1723 2.00000 45 -19.1722 2.00000 46 -19.1307 2.00000 47 -19.0985 2.00000 48 -19.0844 2.00000 49 -19.0554 2.00000 50 -19.0385 2.00000 51 -19.0259 2.00000 52 -19.0087 2.00000 53 -19.0073 2.00000 54 -18.9946 2.00000 55 -18.9457 2.00000 56 -18.9414 2.00000 57 -18.9411 2.00000 58 -18.9268 2.00000 59 -18.8843 2.00000 60 -18.8641 2.00000 61 -18.8208 2.00000 62 -18.7964 2.00000 63 -13.4061 2.00000 64 -13.4045 2.00000 65 -12.8498 2.00000 66 -12.8443 2.00000 67 -12.7983 2.00000 68 -12.7965 2.00000 69 -12.6830 2.00000 70 -12.6782 2.00000 71 -11.5589 2.00000 72 -11.5586 2.00000 73 -11.5488 2.00000 74 -11.5471 2.00000 75 -11.5140 2.00000 76 -11.5139 2.00000 77 -11.2550 2.00000 78 -11.2537 2.00000 79 -11.2345 2.00000 80 -11.2298 2.00000 81 -11.2202 2.00000 82 -11.2196 2.00000 83 -11.1750 2.00000 84 -11.1672 2.00000 85 -11.1326 2.00000 86 -11.1268 2.00000 87 -11.1024 2.00000 88 -11.0979 2.00000 89 -11.0781 2.00000 90 -11.0736 2.00000 91 -11.0730 2.00000 92 -11.0701 2.00000 93 -11.0539 2.00000 94 -11.0530 2.00000 95 -9.4691 2.00000 96 -9.3008 2.00000 97 -9.2882 2.00000 98 -9.1328 2.00000 99 -9.0986 2.00000 100 -8.8936 2.00000 101 -8.8653 2.00000 102 -8.7147 2.00000 103 -7.9715 2.00000 104 -7.7915 2.00000 105 -7.7874 2.00000 106 -7.6977 2.00000 107 -7.6566 2.00000 108 -7.6454 2.00000 109 -7.6024 2.00000 110 -7.5681 2.00000 111 -7.5114 2.00000 112 -7.4677 2.00000 113 -7.4590 2.00000 114 -7.4527 2.00000 115 -7.4303 2.00000 116 -7.3754 2.00000 117 -7.3612 2.00000 118 -7.3551 2.00000 119 -7.3442 2.00000 120 -7.3126 2.00000 121 -7.2764 2.00000 122 -7.2741 2.00000 123 -7.2052 2.00000 124 -7.1062 2.00000 125 -7.0409 2.00000 126 -7.0209 2.00000 127 -6.9840 2.00000 128 -6.8789 2.00000 129 -6.7955 2.00000 130 -6.7789 2.00000 131 -6.6625 2.00000 132 -6.6562 2.00000 133 -6.6547 2.00000 134 -6.6015 2.00000 135 -6.5859 2.00000 136 -6.4872 2.00000 137 -6.4181 2.00000 138 -6.4009 2.00000 139 -6.3519 2.00000 140 -6.2680 2.00000 141 -6.2567 2.00000 142 -6.2426 2.00000 143 -6.1100 2.00000 144 -6.0991 2.00000 145 -5.9950 2.00000 146 -5.9874 2.00000 147 -5.7877 2.00000 148 -5.7459 2.00000 149 -5.3202 2.00000 150 -5.2872 2.00000 151 -5.0910 2.00000 152 -5.0363 2.00000 153 -4.9187 2.00000 154 -4.9077 2.00000 155 -4.8683 2.00000 156 -4.8067 2.00000 157 -4.7907 2.00000 158 -4.6693 2.00000 159 -4.5281 2.00000 160 -4.5175 2.00000 161 -4.5072 2.00000 162 -4.4675 2.00000 163 -4.3804 2.00000 164 -4.3774 2.00000 165 -4.3461 2.00000 166 -4.3097 2.00000 167 -4.2046 2.00000 168 -4.1992 2.00000 169 -3.7794 2.00000 170 -3.7594 2.00000 171 -3.7392 2.00000 172 -3.6635 2.00000 173 -3.6391 2.00000 174 -3.6176 2.00000 175 -3.5618 2.00000 176 -3.5211 2.00000 177 -3.4870 2.00000 178 -3.4760 2.00000 179 -3.4344 2.00000 180 -3.3663 2.00000 181 -3.3082 2.00000 182 -3.3041 2.00000 183 -3.2918 2.00000 184 -3.2732 2.00000 185 -3.2168 2.00000 186 -3.2050 2.00000 187 -3.1836 2.00000 188 -3.1647 2.00000 189 -3.1502 2.00000 190 -3.1247 2.00000 191 -3.0626 2.00000 192 -3.0084 2.00000 193 -2.9841 2.00000 194 -2.9547 2.00000 195 -2.9342 2.00000 196 -2.8720 2.00000 197 -2.8629 2.00000 198 -2.8509 2.00000 199 -2.8441 2.00000 200 -2.7986 2.00000 201 -2.7957 2.00000 202 -2.7064 2.00000 203 -2.6463 2.00000 204 -2.6333 2.00000 205 -2.6010 2.00000 206 -2.5854 2.00000 207 -2.5627 2.00000 208 -2.5360 2.00000 209 -2.4288 2.00000 210 -2.4120 2.00000 211 -2.2971 2.00000 212 -2.2649 2.00000 213 -2.2515 2.00000 214 -2.2355 2.00000 215 -2.1765 2.00000 216 -2.1753 2.00000 217 -2.1649 2.00000 218 -2.1303 2.00000 219 -2.0806 2.00000 220 -2.0300 2.00000 221 -1.9925 2.00000 222 -1.9055 2.00000 223 -1.8850 2.00000 224 -1.8607 2.00000 225 -1.7577 2.00000 226 -1.7561 2.00000 227 -1.7274 2.00000 228 -1.6831 2.00000 229 -1.5649 2.00000 230 -1.5557 2.00000 231 -1.5269 2.00000 232 -1.5157 2.00000 233 -1.4863 2.00000 234 -1.4824 2.00000 235 -1.3719 2.00000 236 -1.3381 2.00000 237 -1.2919 2.00000 238 -1.2794 2.00000 239 -1.2196 2.00000 240 -1.2036 2.00000 241 -1.2029 2.00000 242 -1.1849 2.00000 243 -1.1707 2.00000 244 -1.1579 2.00000 245 -1.1467 2.00000 246 -1.1077 2.00000 247 -1.1021 2.00000 248 -1.0635 2.00000 249 -1.0570 2.00000 250 -1.0464 2.00000 251 -1.0394 2.00000 252 -1.0030 2.00000 253 -0.9621 2.00000 254 -0.9559 2.00000 255 -0.9537 2.00000 256 -0.9453 2.00000 257 -0.9358 2.00000 258 -0.9069 2.00000 259 -0.9058 2.00000 260 -0.8848 2.00000 261 -0.8690 2.00000 262 -0.8570 2.00000 263 -0.8239 2.00000 264 -0.8227 2.00000 265 -0.8108 2.00000 266 -0.7893 2.00000 267 -0.7633 2.00000 268 -0.7440 2.00000 269 -0.7403 2.00000 270 -0.7311 2.00000 271 -0.6767 2.00000 272 -0.6544 2.00000 273 -0.6429 2.00000 274 -0.6378 2.00000 275 -0.5927 2.00000 276 -0.5911 2.00000 277 -0.5736 2.00000 278 -0.5407 2.00000 279 -0.3217 2.00000 280 -0.3158 2.00000 281 4.6771 0.00000 282 5.8160 0.00000 283 6.0497 0.00000 284 6.3322 0.00000 285 6.4728 0.00000 286 6.5970 0.00000 287 6.6801 0.00000 288 6.6840 0.00000 289 6.8722 0.00000 290 6.9609 0.00000 291 7.0565 0.00000 292 7.0915 0.00000 293 7.1157 0.00000 294 7.2274 0.00000 295 7.2718 0.00000 296 7.2886 0.00000 297 7.3507 0.00000 298 7.4688 0.00000 299 7.5355 0.00000 300 7.6274 0.00000 301 7.6654 0.00000 302 7.6782 0.00000 303 7.7124 0.00000 304 7.7669 0.00000 305 7.7909 0.00000 306 7.8455 0.00000 307 7.8873 0.00000 308 7.8978 0.00000 309 7.9321 0.00000 310 7.9932 0.00000 311 8.0231 0.00000 312 8.0384 0.00000 313 8.0717 0.00000 314 8.1004 0.00000 315 8.1420 0.00000 316 8.1462 0.00000 317 8.1792 0.00000 318 8.2038 0.00000 319 8.2062 0.00000 320 8.2556 0.00000 321 8.2581 0.00000 322 8.3156 0.00000 323 8.3263 0.00000 324 8.3939 0.00000 325 8.4306 0.00000 326 8.4342 0.00000 327 8.4909 0.00000 328 8.5201 0.00000 329 8.5727 0.00000 330 8.6191 0.00000 331 8.6213 0.00000 332 8.6515 0.00000 333 8.6710 0.00000 334 8.6872 0.00000 335 8.7251 0.00000 336 8.7492 0.00000 337 8.8027 0.00000 338 8.8275 0.00000 339 8.8657 0.00000 340 8.8718 0.00000 341 8.9083 0.00000 342 8.9618 0.00000 343 8.9780 0.00000 344 9.0144 0.00000 345 9.0324 0.00000 346 9.0462 0.00000 347 9.0862 0.00000 348 9.1038 0.00000 349 9.1444 0.00000 350 9.1663 0.00000 351 9.2016 0.00000 352 9.2857 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0435 2.00000 2 -28.0435 2.00000 3 -27.7274 2.00000 4 -27.7274 2.00000 5 -27.5827 2.00000 6 -27.5827 2.00000 7 -27.5743 2.00000 8 -27.5743 2.00000 9 -23.4454 2.00000 10 -23.4368 2.00000 11 -23.3893 2.00000 12 -23.3834 2.00000 13 -23.2080 2.00000 14 -23.2017 2.00000 15 -23.1396 2.00000 16 -23.1363 2.00000 17 -19.8991 2.00000 18 -19.8565 2.00000 19 -19.8338 2.00000 20 -19.7990 2.00000 21 -19.7462 2.00000 22 -19.7354 2.00000 23 -19.7208 2.00000 24 -19.7107 2.00000 25 -19.6599 2.00000 26 -19.6543 2.00000 27 -19.6312 2.00000 28 -19.6293 2.00000 29 -19.6084 2.00000 30 -19.5789 2.00000 31 -19.5220 2.00000 32 -19.5175 2.00000 33 -19.5098 2.00000 34 -19.5089 2.00000 35 -19.4716 2.00000 36 -19.4712 2.00000 37 -19.2894 2.00000 38 -19.2553 2.00000 39 -19.2240 2.00000 40 -19.2086 2.00000 41 -19.2037 2.00000 42 -19.2029 2.00000 43 -19.1857 2.00000 44 -19.1745 2.00000 45 -19.1745 2.00000 46 -19.1283 2.00000 47 -19.0940 2.00000 48 -19.0729 2.00000 49 -19.0609 2.00000 50 -19.0454 2.00000 51 -19.0252 2.00000 52 -19.0094 2.00000 53 -19.0059 2.00000 54 -18.9960 2.00000 55 -18.9449 2.00000 56 -18.9419 2.00000 57 -18.9417 2.00000 58 -18.9261 2.00000 59 -18.8843 2.00000 60 -18.8638 2.00000 61 -18.8206 2.00000 62 -18.7967 2.00000 63 -13.4053 2.00000 64 -13.4052 2.00000 65 -12.8476 2.00000 66 -12.8467 2.00000 67 -12.7977 2.00000 68 -12.7971 2.00000 69 -12.6806 2.00000 70 -12.6802 2.00000 71 -11.5590 2.00000 72 -11.5587 2.00000 73 -11.5483 2.00000 74 -11.5476 2.00000 75 -11.5140 2.00000 76 -11.5138 2.00000 77 -11.2544 2.00000 78 -11.2543 2.00000 79 -11.2332 2.00000 80 -11.2327 2.00000 81 -11.2198 2.00000 82 -11.2192 2.00000 83 -11.1712 2.00000 84 -11.1711 2.00000 85 -11.1297 2.00000 86 -11.1296 2.00000 87 -11.1001 2.00000 88 -11.1000 2.00000 89 -11.0767 2.00000 90 -11.0764 2.00000 91 -11.0710 2.00000 92 -11.0709 2.00000 93 -11.0535 2.00000 94 -11.0535 2.00000 95 -9.4565 2.00000 96 -9.3411 2.00000 97 -9.2670 2.00000 98 -9.1446 2.00000 99 -9.0467 2.00000 100 -8.9596 2.00000 101 -8.8204 2.00000 102 -8.7295 2.00000 103 -7.9578 2.00000 104 -7.8290 2.00000 105 -7.7923 2.00000 106 -7.6639 2.00000 107 -7.6614 2.00000 108 -7.6342 2.00000 109 -7.5924 2.00000 110 -7.5886 2.00000 111 -7.4950 2.00000 112 -7.4767 2.00000 113 -7.4494 2.00000 114 -7.4364 2.00000 115 -7.4137 2.00000 116 -7.4067 2.00000 117 -7.3695 2.00000 118 -7.3530 2.00000 119 -7.3390 2.00000 120 -7.3377 2.00000 121 -7.2661 2.00000 122 -7.2528 2.00000 123 -7.1888 2.00000 124 -7.1152 2.00000 125 -7.0462 2.00000 126 -7.0293 2.00000 127 -6.9975 2.00000 128 -6.9504 2.00000 129 -6.7588 2.00000 130 -6.7350 2.00000 131 -6.6989 2.00000 132 -6.6608 2.00000 133 -6.6270 2.00000 134 -6.6098 2.00000 135 -6.5501 2.00000 136 -6.4830 2.00000 137 -6.4462 2.00000 138 -6.4202 2.00000 139 -6.3329 2.00000 140 -6.2702 2.00000 141 -6.2534 2.00000 142 -6.2518 2.00000 143 -6.1046 2.00000 144 -6.1020 2.00000 145 -5.9955 2.00000 146 -5.9843 2.00000 147 -5.7759 2.00000 148 -5.7574 2.00000 149 -5.3082 2.00000 150 -5.2960 2.00000 151 -5.1098 2.00000 152 -5.0319 2.00000 153 -4.9303 2.00000 154 -4.8815 2.00000 155 -4.8530 2.00000 156 -4.8179 2.00000 157 -4.7462 2.00000 158 -4.7213 2.00000 159 -4.5393 2.00000 160 -4.5269 2.00000 161 -4.4600 2.00000 162 -4.4501 2.00000 163 -4.3952 2.00000 164 -4.3819 2.00000 165 -4.3428 2.00000 166 -4.3363 2.00000 167 -4.2126 2.00000 168 -4.1979 2.00000 169 -3.7879 2.00000 170 -3.7765 2.00000 171 -3.7130 2.00000 172 -3.6660 2.00000 173 -3.6454 2.00000 174 -3.5953 2.00000 175 -3.5773 2.00000 176 -3.5410 2.00000 177 -3.5003 2.00000 178 -3.4684 2.00000 179 -3.4027 2.00000 180 -3.4016 2.00000 181 -3.3135 2.00000 182 -3.2944 2.00000 183 -3.2750 2.00000 184 -3.2593 2.00000 185 -3.2129 2.00000 186 -3.1927 2.00000 187 -3.1907 2.00000 188 -3.1771 2.00000 189 -3.1479 2.00000 190 -3.1225 2.00000 191 -3.0701 2.00000 192 -2.9869 2.00000 193 -2.9854 2.00000 194 -2.9411 2.00000 195 -2.9324 2.00000 196 -2.9119 2.00000 197 -2.9005 2.00000 198 -2.8632 2.00000 199 -2.8262 2.00000 200 -2.7890 2.00000 201 -2.7337 2.00000 202 -2.7282 2.00000 203 -2.6410 2.00000 204 -2.6247 2.00000 205 -2.6023 2.00000 206 -2.5923 2.00000 207 -2.5521 2.00000 208 -2.5378 2.00000 209 -2.4399 2.00000 210 -2.4068 2.00000 211 -2.2881 2.00000 212 -2.2857 2.00000 213 -2.2221 2.00000 214 -2.2190 2.00000 215 -2.1976 2.00000 216 -2.1796 2.00000 217 -2.1627 2.00000 218 -2.1358 2.00000 219 -2.0984 2.00000 220 -2.0624 2.00000 221 -1.9342 2.00000 222 -1.8989 2.00000 223 -1.8919 2.00000 224 -1.8763 2.00000 225 -1.7618 2.00000 226 -1.7608 2.00000 227 -1.7183 2.00000 228 -1.7043 2.00000 229 -1.5586 2.00000 230 -1.5574 2.00000 231 -1.5201 2.00000 232 -1.5120 2.00000 233 -1.4982 2.00000 234 -1.4485 2.00000 235 -1.3638 2.00000 236 -1.3601 2.00000 237 -1.2991 2.00000 238 -1.2585 2.00000 239 -1.2187 2.00000 240 -1.2080 2.00000 241 -1.2060 2.00000 242 -1.1873 2.00000 243 -1.1648 2.00000 244 -1.1525 2.00000 245 -1.1437 2.00000 246 -1.1187 2.00000 247 -1.1089 2.00000 248 -1.0967 2.00000 249 -1.0375 2.00000 250 -1.0289 2.00000 251 -1.0227 2.00000 252 -1.0131 2.00000 253 -0.9873 2.00000 254 -0.9826 2.00000 255 -0.9526 2.00000 256 -0.9454 2.00000 257 -0.9304 2.00000 258 -0.9117 2.00000 259 -0.9051 2.00000 260 -0.8672 2.00000 261 -0.8672 2.00000 262 -0.8408 2.00000 263 -0.8153 2.00000 264 -0.8139 2.00000 265 -0.8022 2.00000 266 -0.7869 2.00000 267 -0.7821 2.00000 268 -0.7528 2.00000 269 -0.7440 2.00000 270 -0.7312 2.00000 271 -0.7035 2.00000 272 -0.6579 2.00000 273 -0.6531 2.00000 274 -0.6347 2.00000 275 -0.5938 2.00000 276 -0.5689 2.00000 277 -0.5642 2.00000 278 -0.5354 2.00000 279 -0.3295 2.00000 280 -0.3233 2.00000 281 5.0602 0.00000 282 5.1722 0.00000 283 6.1334 0.00000 284 6.2224 0.00000 285 6.5056 0.00000 286 6.6556 0.00000 287 6.6908 0.00000 288 6.7097 0.00000 289 6.9267 0.00000 290 6.9808 0.00000 291 7.1514 0.00000 292 7.1727 0.00000 293 7.2614 0.00000 294 7.2674 0.00000 295 7.2942 0.00000 296 7.3117 0.00000 297 7.3831 0.00000 298 7.5100 0.00000 299 7.5428 0.00000 300 7.5857 0.00000 301 7.6454 0.00000 302 7.6612 0.00000 303 7.6952 0.00000 304 7.7389 0.00000 305 7.7524 0.00000 306 7.8272 0.00000 307 7.8827 0.00000 308 7.8959 0.00000 309 7.8979 0.00000 310 7.9397 0.00000 311 7.9563 0.00000 312 8.0026 0.00000 313 8.0385 0.00000 314 8.0848 0.00000 315 8.1155 0.00000 316 8.1200 0.00000 317 8.1563 0.00000 318 8.1898 0.00000 319 8.2344 0.00000 320 8.2467 0.00000 321 8.3060 0.00000 322 8.3553 0.00000 323 8.3554 0.00000 324 8.4091 0.00000 325 8.4349 0.00000 326 8.4757 0.00000 327 8.4882 0.00000 328 8.5059 0.00000 329 8.5277 0.00000 330 8.5412 0.00000 331 8.5798 0.00000 332 8.6343 0.00000 333 8.6415 0.00000 334 8.6713 0.00000 335 8.7050 0.00000 336 8.7460 0.00000 337 8.7679 0.00000 338 8.8275 0.00000 339 8.8693 0.00000 340 8.8811 0.00000 341 8.9368 0.00000 342 8.9476 0.00000 343 8.9705 0.00000 344 8.9984 0.00000 345 9.0102 0.00000 346 9.0585 0.00000 347 9.0970 0.00000 348 9.1589 0.00000 349 9.1745 0.00000 350 9.2090 0.00000 351 9.2204 0.00000 352 9.2303 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0435 2.00000 2 -28.0435 2.00000 3 -27.7274 2.00000 4 -27.7273 2.00000 5 -27.5827 2.00000 6 -27.5826 2.00000 7 -27.5743 2.00000 8 -27.5742 2.00000 9 -23.4446 2.00000 10 -23.4376 2.00000 11 -23.3902 2.00000 12 -23.3826 2.00000 13 -23.2086 2.00000 14 -23.2012 2.00000 15 -23.1391 2.00000 16 -23.1370 2.00000 17 -19.8996 2.00000 18 -19.8576 2.00000 19 -19.8335 2.00000 20 -19.7945 2.00000 21 -19.7369 2.00000 22 -19.7347 2.00000 23 -19.7320 2.00000 24 -19.7168 2.00000 25 -19.6602 2.00000 26 -19.6553 2.00000 27 -19.6296 2.00000 28 -19.6225 2.00000 29 -19.6110 2.00000 30 -19.5813 2.00000 31 -19.5210 2.00000 32 -19.5170 2.00000 33 -19.5109 2.00000 34 -19.5083 2.00000 35 -19.4724 2.00000 36 -19.4706 2.00000 37 -19.2857 2.00000 38 -19.2575 2.00000 39 -19.2273 2.00000 40 -19.2094 2.00000 41 -19.2060 2.00000 42 -19.1974 2.00000 43 -19.1914 2.00000 44 -19.1766 2.00000 45 -19.1740 2.00000 46 -19.1256 2.00000 47 -19.0810 2.00000 48 -19.0692 2.00000 49 -19.0616 2.00000 50 -19.0580 2.00000 51 -19.0276 2.00000 52 -19.0099 2.00000 53 -19.0042 2.00000 54 -18.9954 2.00000 55 -18.9446 2.00000 56 -18.9425 2.00000 57 -18.9421 2.00000 58 -18.9252 2.00000 59 -18.8844 2.00000 60 -18.8636 2.00000 61 -18.8205 2.00000 62 -18.7970 2.00000 63 -13.4060 2.00000 64 -13.4045 2.00000 65 -12.8504 2.00000 66 -12.8439 2.00000 67 -12.7980 2.00000 68 -12.7966 2.00000 69 -12.6832 2.00000 70 -12.6777 2.00000 71 -11.5594 2.00000 72 -11.5585 2.00000 73 -11.5481 2.00000 74 -11.5478 2.00000 75 -11.5140 2.00000 76 -11.5138 2.00000 77 -11.2549 2.00000 78 -11.2538 2.00000 79 -11.2340 2.00000 80 -11.2308 2.00000 81 -11.2205 2.00000 82 -11.2197 2.00000 83 -11.1756 2.00000 84 -11.1664 2.00000 85 -11.1320 2.00000 86 -11.1281 2.00000 87 -11.1027 2.00000 88 -11.0976 2.00000 89 -11.0785 2.00000 90 -11.0732 2.00000 91 -11.0726 2.00000 92 -11.0706 2.00000 93 -11.0537 2.00000 94 -11.0533 2.00000 95 -9.4750 2.00000 96 -9.2880 2.00000 97 -9.2720 2.00000 98 -9.1223 2.00000 99 -9.1066 2.00000 100 -8.9293 2.00000 101 -8.9000 2.00000 102 -8.6656 2.00000 103 -7.9640 2.00000 104 -7.8044 2.00000 105 -7.7999 2.00000 106 -7.7109 2.00000 107 -7.6458 2.00000 108 -7.6343 2.00000 109 -7.6271 2.00000 110 -7.5390 2.00000 111 -7.4927 2.00000 112 -7.4637 2.00000 113 -7.4604 2.00000 114 -7.4221 2.00000 115 -7.4179 2.00000 116 -7.4053 2.00000 117 -7.3712 2.00000 118 -7.3640 2.00000 119 -7.3372 2.00000 120 -7.3297 2.00000 121 -7.2627 2.00000 122 -7.2512 2.00000 123 -7.2209 2.00000 124 -7.1198 2.00000 125 -7.0319 2.00000 126 -7.0252 2.00000 127 -7.0017 2.00000 128 -6.9031 2.00000 129 -6.8058 2.00000 130 -6.7915 2.00000 131 -6.6612 2.00000 132 -6.6537 2.00000 133 -6.6056 2.00000 134 -6.5956 2.00000 135 -6.5632 2.00000 136 -6.4941 2.00000 137 -6.4433 2.00000 138 -6.4273 2.00000 139 -6.3410 2.00000 140 -6.2627 2.00000 141 -6.2487 2.00000 142 -6.2459 2.00000 143 -6.1145 2.00000 144 -6.0955 2.00000 145 -6.0072 2.00000 146 -5.9689 2.00000 147 -5.7702 2.00000 148 -5.7650 2.00000 149 -5.3370 2.00000 150 -5.2511 2.00000 151 -5.1277 2.00000 152 -5.0278 2.00000 153 -4.9369 2.00000 154 -4.9007 2.00000 155 -4.8453 2.00000 156 -4.7971 2.00000 157 -4.7596 2.00000 158 -4.6874 2.00000 159 -4.5783 2.00000 160 -4.5212 2.00000 161 -4.4945 2.00000 162 -4.3923 2.00000 163 -4.3784 2.00000 164 -4.3759 2.00000 165 -4.3665 2.00000 166 -4.3549 2.00000 167 -4.2179 2.00000 168 -4.1961 2.00000 169 -3.8039 2.00000 170 -3.7484 2.00000 171 -3.7395 2.00000 172 -3.6750 2.00000 173 -3.6350 2.00000 174 -3.6129 2.00000 175 -3.5325 2.00000 176 -3.5293 2.00000 177 -3.5194 2.00000 178 -3.4512 2.00000 179 -3.4173 2.00000 180 -3.4052 2.00000 181 -3.3404 2.00000 182 -3.2952 2.00000 183 -3.2703 2.00000 184 -3.2582 2.00000 185 -3.2342 2.00000 186 -3.1864 2.00000 187 -3.1805 2.00000 188 -3.1671 2.00000 189 -3.1369 2.00000 190 -3.1179 2.00000 191 -3.0678 2.00000 192 -3.0104 2.00000 193 -2.9752 2.00000 194 -2.9681 2.00000 195 -2.9007 2.00000 196 -2.8971 2.00000 197 -2.8944 2.00000 198 -2.8652 2.00000 199 -2.8082 2.00000 200 -2.7946 2.00000 201 -2.7473 2.00000 202 -2.7112 2.00000 203 -2.6355 2.00000 204 -2.6107 2.00000 205 -2.6014 2.00000 206 -2.6010 2.00000 207 -2.5948 2.00000 208 -2.5219 2.00000 209 -2.4522 2.00000 210 -2.3993 2.00000 211 -2.3124 2.00000 212 -2.2628 2.00000 213 -2.2308 2.00000 214 -2.2031 2.00000 215 -2.2012 2.00000 216 -2.1777 2.00000 217 -2.1752 2.00000 218 -2.1272 2.00000 219 -2.0644 2.00000 220 -2.0261 2.00000 221 -2.0005 2.00000 222 -1.9079 2.00000 223 -1.8926 2.00000 224 -1.8618 2.00000 225 -1.7729 2.00000 226 -1.7539 2.00000 227 -1.7499 2.00000 228 -1.6918 2.00000 229 -1.5622 2.00000 230 -1.5454 2.00000 231 -1.5179 2.00000 232 -1.5030 2.00000 233 -1.4999 2.00000 234 -1.4463 2.00000 235 -1.3639 2.00000 236 -1.3587 2.00000 237 -1.3028 2.00000 238 -1.2542 2.00000 239 -1.2387 2.00000 240 -1.2296 2.00000 241 -1.2229 2.00000 242 -1.1783 2.00000 243 -1.1648 2.00000 244 -1.1483 2.00000 245 -1.1308 2.00000 246 -1.1179 2.00000 247 -1.0716 2.00000 248 -1.0674 2.00000 249 -1.0589 2.00000 250 -1.0521 2.00000 251 -1.0356 2.00000 252 -1.0086 2.00000 253 -0.9970 2.00000 254 -0.9534 2.00000 255 -0.9400 2.00000 256 -0.9333 2.00000 257 -0.9331 2.00000 258 -0.9241 2.00000 259 -0.9185 2.00000 260 -0.8921 2.00000 261 -0.8648 2.00000 262 -0.8477 2.00000 263 -0.8353 2.00000 264 -0.8208 2.00000 265 -0.8104 2.00000 266 -0.7678 2.00000 267 -0.7668 2.00000 268 -0.7493 2.00000 269 -0.7423 2.00000 270 -0.7107 2.00000 271 -0.7089 2.00000 272 -0.6653 2.00000 273 -0.6460 2.00000 274 -0.6453 2.00000 275 -0.5956 2.00000 276 -0.5783 2.00000 277 -0.5651 2.00000 278 -0.5268 2.00000 279 -0.3270 2.00000 280 -0.3202 2.00000 281 5.2619 0.00000 282 5.4164 0.00000 283 5.4294 0.00000 284 6.0039 0.00000 285 6.6328 0.00000 286 6.6505 0.00000 287 6.8456 0.00000 288 6.9570 0.00000 289 7.0187 0.00000 290 7.0666 0.00000 291 7.0728 0.00000 292 7.1693 0.00000 293 7.2801 0.00000 294 7.2879 0.00000 295 7.3680 0.00000 296 7.3719 0.00000 297 7.3727 0.00000 298 7.4457 0.00000 299 7.4461 0.00000 300 7.5473 0.00000 301 7.5772 0.00000 302 7.7381 0.00000 303 7.7610 0.00000 304 7.7911 0.00000 305 7.8088 0.00000 306 7.8220 0.00000 307 7.8526 0.00000 308 7.8696 0.00000 309 7.9325 0.00000 310 7.9561 0.00000 311 7.9795 0.00000 312 7.9939 0.00000 313 8.0464 0.00000 314 8.0613 0.00000 315 8.0840 0.00000 316 8.1035 0.00000 317 8.1258 0.00000 318 8.1364 0.00000 319 8.1386 0.00000 320 8.1832 0.00000 321 8.2605 0.00000 322 8.3210 0.00000 323 8.3946 0.00000 324 8.4158 0.00000 325 8.4415 0.00000 326 8.4770 0.00000 327 8.4858 0.00000 328 8.5062 0.00000 329 8.5160 0.00000 330 8.5639 0.00000 331 8.6389 0.00000 332 8.6469 0.00000 333 8.6787 0.00000 334 8.7017 0.00000 335 8.7244 0.00000 336 8.7668 0.00000 337 8.7740 0.00000 338 8.7956 0.00000 339 8.8402 0.00000 340 8.8581 0.00000 341 8.8760 0.00000 342 8.8852 0.00000 343 8.9161 0.00000 344 8.9896 0.00000 345 9.0278 0.00000 346 9.0454 0.00000 347 9.1056 0.00000 348 9.1234 0.00000 349 9.1368 0.00000 350 9.1597 0.00000 351 9.1865 0.00000 352 9.2141 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0435 2.00000 2 -28.0435 2.00000 3 -27.7274 2.00000 4 -27.7273 2.00000 5 -27.5827 2.00000 6 -27.5826 2.00000 7 -27.5743 2.00000 8 -27.5742 2.00000 9 -23.4458 2.00000 10 -23.4355 2.00000 11 -23.3882 2.00000 12 -23.3841 2.00000 13 -23.2079 2.00000 14 -23.2028 2.00000 15 -23.1404 2.00000 16 -23.1359 2.00000 17 -19.9101 2.00000 18 -19.8567 2.00000 19 -19.8467 2.00000 20 -19.7686 2.00000 21 -19.7426 2.00000 22 -19.7416 2.00000 23 -19.7294 2.00000 24 -19.7050 2.00000 25 -19.6588 2.00000 26 -19.6576 2.00000 27 -19.6520 2.00000 28 -19.6029 2.00000 29 -19.5945 2.00000 30 -19.5892 2.00000 31 -19.5197 2.00000 32 -19.5171 2.00000 33 -19.5114 2.00000 34 -19.5085 2.00000 35 -19.4744 2.00000 36 -19.4703 2.00000 37 -19.2880 2.00000 38 -19.2514 2.00000 39 -19.2221 2.00000 40 -19.2123 2.00000 41 -19.2026 2.00000 42 -19.1996 2.00000 43 -19.1858 2.00000 44 -19.1722 2.00000 45 -19.1665 2.00000 46 -19.1307 2.00000 47 -19.0953 2.00000 48 -19.0914 2.00000 49 -19.0571 2.00000 50 -19.0439 2.00000 51 -19.0210 2.00000 52 -19.0124 2.00000 53 -19.0095 2.00000 54 -18.9953 2.00000 55 -18.9462 2.00000 56 -18.9457 2.00000 57 -18.9418 2.00000 58 -18.9270 2.00000 59 -18.8830 2.00000 60 -18.8620 2.00000 61 -18.8214 2.00000 62 -18.7972 2.00000 63 -13.4080 2.00000 64 -13.4075 2.00000 65 -12.8493 2.00000 66 -12.8435 2.00000 67 -12.7925 2.00000 68 -12.7922 2.00000 69 -12.6836 2.00000 70 -12.6769 2.00000 71 -11.5598 2.00000 72 -11.5591 2.00000 73 -11.5493 2.00000 74 -11.5474 2.00000 75 -11.5177 2.00000 76 -11.5171 2.00000 77 -11.2548 2.00000 78 -11.2537 2.00000 79 -11.2347 2.00000 80 -11.2299 2.00000 81 -11.2202 2.00000 82 -11.2193 2.00000 83 -11.1767 2.00000 84 -11.1680 2.00000 85 -11.1325 2.00000 86 -11.1267 2.00000 87 -11.1023 2.00000 88 -11.0975 2.00000 89 -11.0771 2.00000 90 -11.0732 2.00000 91 -11.0730 2.00000 92 -11.0713 2.00000 93 -11.0537 2.00000 94 -11.0523 2.00000 95 -9.4107 2.00000 96 -9.2341 2.00000 97 -9.2169 2.00000 98 -9.1782 2.00000 99 -9.0357 2.00000 100 -8.9814 2.00000 101 -8.9498 2.00000 102 -8.7973 2.00000 103 -7.9494 2.00000 104 -7.8865 2.00000 105 -7.8431 2.00000 106 -7.6925 2.00000 107 -7.6876 2.00000 108 -7.6447 2.00000 109 -7.5352 2.00000 110 -7.5347 2.00000 111 -7.5167 2.00000 112 -7.4812 2.00000 113 -7.4680 2.00000 114 -7.4489 2.00000 115 -7.4478 2.00000 116 -7.3910 2.00000 117 -7.3852 2.00000 118 -7.3580 2.00000 119 -7.3214 2.00000 120 -7.2740 2.00000 121 -7.2704 2.00000 122 -7.2084 2.00000 123 -7.1945 2.00000 124 -7.1301 2.00000 125 -7.0944 2.00000 126 -6.9787 2.00000 127 -6.9149 2.00000 128 -6.9128 2.00000 129 -6.7837 2.00000 130 -6.7355 2.00000 131 -6.7006 2.00000 132 -6.6617 2.00000 133 -6.6088 2.00000 134 -6.5834 2.00000 135 -6.5661 2.00000 136 -6.4862 2.00000 137 -6.3875 2.00000 138 -6.3713 2.00000 139 -6.3521 2.00000 140 -6.3079 2.00000 141 -6.3001 2.00000 142 -6.1911 2.00000 143 -6.1665 2.00000 144 -6.1408 2.00000 145 -5.9972 2.00000 146 -5.9762 2.00000 147 -5.7779 2.00000 148 -5.7408 2.00000 149 -5.3244 2.00000 150 -5.2596 2.00000 151 -5.0548 2.00000 152 -5.0436 2.00000 153 -4.9409 2.00000 154 -4.9136 2.00000 155 -4.8350 2.00000 156 -4.8203 2.00000 157 -4.7861 2.00000 158 -4.6648 2.00000 159 -4.5417 2.00000 160 -4.4958 2.00000 161 -4.4940 2.00000 162 -4.4454 2.00000 163 -4.4386 2.00000 164 -4.3998 2.00000 165 -4.3522 2.00000 166 -4.3392 2.00000 167 -4.2782 2.00000 168 -4.2527 2.00000 169 -3.7942 2.00000 170 -3.7616 2.00000 171 -3.7530 2.00000 172 -3.6331 2.00000 173 -3.6232 2.00000 174 -3.5613 2.00000 175 -3.4859 2.00000 176 -3.4443 2.00000 177 -3.4191 2.00000 178 -3.3891 2.00000 179 -3.3658 2.00000 180 -3.3465 2.00000 181 -3.3427 2.00000 182 -3.2637 2.00000 183 -3.2544 2.00000 184 -3.2507 2.00000 185 -3.1944 2.00000 186 -3.1926 2.00000 187 -3.1925 2.00000 188 -3.1537 2.00000 189 -3.1537 2.00000 190 -3.1162 2.00000 191 -3.1096 2.00000 192 -3.0939 2.00000 193 -3.0164 2.00000 194 -2.9980 2.00000 195 -2.9810 2.00000 196 -2.9298 2.00000 197 -2.8963 2.00000 198 -2.8848 2.00000 199 -2.8694 2.00000 200 -2.8080 2.00000 201 -2.7625 2.00000 202 -2.6857 2.00000 203 -2.6637 2.00000 204 -2.6567 2.00000 205 -2.6561 2.00000 206 -2.6451 2.00000 207 -2.5875 2.00000 208 -2.5691 2.00000 209 -2.4225 2.00000 210 -2.4103 2.00000 211 -2.3019 2.00000 212 -2.2437 2.00000 213 -2.2364 2.00000 214 -2.2112 2.00000 215 -2.2099 2.00000 216 -2.1757 2.00000 217 -2.1489 2.00000 218 -2.0850 2.00000 219 -1.9947 2.00000 220 -1.9899 2.00000 221 -1.9412 2.00000 222 -1.8990 2.00000 223 -1.8907 2.00000 224 -1.8904 2.00000 225 -1.7475 2.00000 226 -1.7348 2.00000 227 -1.7324 2.00000 228 -1.7261 2.00000 229 -1.5410 2.00000 230 -1.5381 2.00000 231 -1.5151 2.00000 232 -1.5150 2.00000 233 -1.5069 2.00000 234 -1.4598 2.00000 235 -1.3919 2.00000 236 -1.3772 2.00000 237 -1.2979 2.00000 238 -1.2779 2.00000 239 -1.2333 2.00000 240 -1.2039 2.00000 241 -1.1999 2.00000 242 -1.1596 2.00000 243 -1.1583 2.00000 244 -1.1467 2.00000 245 -1.1422 2.00000 246 -1.1178 2.00000 247 -1.0916 2.00000 248 -1.0708 2.00000 249 -1.0552 2.00000 250 -1.0352 2.00000 251 -1.0047 2.00000 252 -0.9954 2.00000 253 -0.9770 2.00000 254 -0.9526 2.00000 255 -0.9497 2.00000 256 -0.9439 2.00000 257 -0.9433 2.00000 258 -0.9368 2.00000 259 -0.9240 2.00000 260 -0.8930 2.00000 261 -0.8923 2.00000 262 -0.8712 2.00000 263 -0.8419 2.00000 264 -0.8419 2.00000 265 -0.8350 2.00000 266 -0.7883 2.00000 267 -0.7568 2.00000 268 -0.7385 2.00000 269 -0.7372 2.00000 270 -0.7247 2.00000 271 -0.7246 2.00000 272 -0.6782 2.00000 273 -0.6573 2.00000 274 -0.6404 2.00000 275 -0.6223 2.00000 276 -0.5835 2.00000 277 -0.5762 2.00000 278 -0.5377 2.00000 279 -0.3272 2.00000 280 -0.3049 2.00000 281 5.2873 0.00000 282 5.4499 0.00000 283 6.2420 0.00000 284 6.2601 0.00000 285 6.3848 0.00000 286 6.4986 0.00000 287 6.6706 0.00000 288 6.7875 0.00000 289 6.8201 0.00000 290 6.8652 0.00000 291 7.0024 0.00000 292 7.0591 0.00000 293 7.0724 0.00000 294 7.1699 0.00000 295 7.2517 0.00000 296 7.2858 0.00000 297 7.2867 0.00000 298 7.3703 0.00000 299 7.3820 0.00000 300 7.5377 0.00000 301 7.6228 0.00000 302 7.6231 0.00000 303 7.7095 0.00000 304 7.7766 0.00000 305 7.7802 0.00000 306 7.8047 0.00000 307 7.8624 0.00000 308 7.9314 0.00000 309 7.9969 0.00000 310 8.0032 0.00000 311 8.0303 0.00000 312 8.0443 0.00000 313 8.0639 0.00000 314 8.0976 0.00000 315 8.1053 0.00000 316 8.2041 0.00000 317 8.2102 0.00000 318 8.2533 0.00000 319 8.2609 0.00000 320 8.2875 0.00000 321 8.3163 0.00000 322 8.3257 0.00000 323 8.4274 0.00000 324 8.4355 0.00000 325 8.4564 0.00000 326 8.4612 0.00000 327 8.4898 0.00000 328 8.5863 0.00000 329 8.5884 0.00000 330 8.6019 0.00000 331 8.6541 0.00000 332 8.6991 0.00000 333 8.7499 0.00000 334 8.7518 0.00000 335 8.7928 0.00000 336 8.7996 0.00000 337 8.8268 0.00000 338 8.8443 0.00000 339 8.8589 0.00000 340 8.8973 0.00000 341 8.9071 0.00000 342 8.9367 0.00000 343 8.9420 0.00000 344 8.9497 0.00000 345 9.0113 0.00000 346 9.0570 0.00000 347 9.0660 0.00000 348 9.0712 0.00000 349 9.1124 0.00000 350 9.1422 0.00000 351 9.1855 0.00000 352 9.2356 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0435 2.00000 2 -28.0435 2.00000 3 -27.7274 2.00000 4 -27.7274 2.00000 5 -27.5826 2.00000 6 -27.5826 2.00000 7 -27.5743 2.00000 8 -27.5743 2.00000 9 -23.4450 2.00000 10 -23.4363 2.00000 11 -23.3891 2.00000 12 -23.3832 2.00000 13 -23.2085 2.00000 14 -23.2023 2.00000 15 -23.1399 2.00000 16 -23.1365 2.00000 17 -19.9101 2.00000 18 -19.8569 2.00000 19 -19.8468 2.00000 20 -19.7708 2.00000 21 -19.7393 2.00000 22 -19.7376 2.00000 23 -19.7291 2.00000 24 -19.7090 2.00000 25 -19.6680 2.00000 26 -19.6538 2.00000 27 -19.6501 2.00000 28 -19.6062 2.00000 29 -19.5935 2.00000 30 -19.5862 2.00000 31 -19.5209 2.00000 32 -19.5176 2.00000 33 -19.5102 2.00000 34 -19.5088 2.00000 35 -19.4725 2.00000 36 -19.4717 2.00000 37 -19.2850 2.00000 38 -19.2549 2.00000 39 -19.2245 2.00000 40 -19.2080 2.00000 41 -19.2029 2.00000 42 -19.2028 2.00000 43 -19.1869 2.00000 44 -19.1730 2.00000 45 -19.1698 2.00000 46 -19.1290 2.00000 47 -19.0920 2.00000 48 -19.0779 2.00000 49 -19.0611 2.00000 50 -19.0529 2.00000 51 -19.0219 2.00000 52 -19.0140 2.00000 53 -19.0084 2.00000 54 -18.9936 2.00000 55 -18.9476 2.00000 56 -18.9448 2.00000 57 -18.9424 2.00000 58 -18.9262 2.00000 59 -18.8830 2.00000 60 -18.8620 2.00000 61 -18.8212 2.00000 62 -18.7976 2.00000 63 -13.4079 2.00000 64 -13.4076 2.00000 65 -12.8467 2.00000 66 -12.8463 2.00000 67 -12.7925 2.00000 68 -12.7921 2.00000 69 -12.6802 2.00000 70 -12.6800 2.00000 71 -11.5597 2.00000 72 -11.5594 2.00000 73 -11.5486 2.00000 74 -11.5480 2.00000 75 -11.5175 2.00000 76 -11.5173 2.00000 77 -11.2543 2.00000 78 -11.2542 2.00000 79 -11.2333 2.00000 80 -11.2327 2.00000 81 -11.2197 2.00000 82 -11.2191 2.00000 83 -11.1725 2.00000 84 -11.1724 2.00000 85 -11.1297 2.00000 86 -11.1296 2.00000 87 -11.0999 2.00000 88 -11.0998 2.00000 89 -11.0758 2.00000 90 -11.0757 2.00000 91 -11.0717 2.00000 92 -11.0716 2.00000 93 -11.0531 2.00000 94 -11.0530 2.00000 95 -9.4139 2.00000 96 -9.2306 2.00000 97 -9.2113 2.00000 98 -9.1713 2.00000 99 -9.0373 2.00000 100 -8.9943 2.00000 101 -8.9531 2.00000 102 -8.7919 2.00000 103 -7.9497 2.00000 104 -7.8878 2.00000 105 -7.8386 2.00000 106 -7.6978 2.00000 107 -7.6970 2.00000 108 -7.6118 2.00000 109 -7.5834 2.00000 110 -7.5349 2.00000 111 -7.5232 2.00000 112 -7.4835 2.00000 113 -7.4542 2.00000 114 -7.4404 2.00000 115 -7.4099 2.00000 116 -7.4025 2.00000 117 -7.3903 2.00000 118 -7.3582 2.00000 119 -7.3180 2.00000 120 -7.2861 2.00000 121 -7.2542 2.00000 122 -7.2055 2.00000 123 -7.1974 2.00000 124 -7.1306 2.00000 125 -7.1113 2.00000 126 -6.9730 2.00000 127 -6.9191 2.00000 128 -6.8978 2.00000 129 -6.7727 2.00000 130 -6.7527 2.00000 131 -6.7209 2.00000 132 -6.6781 2.00000 133 -6.6037 2.00000 134 -6.5726 2.00000 135 -6.5666 2.00000 136 -6.4993 2.00000 137 -6.3713 2.00000 138 -6.3683 2.00000 139 -6.3266 2.00000 140 -6.3190 2.00000 141 -6.3000 2.00000 142 -6.1928 2.00000 143 -6.1621 2.00000 144 -6.1542 2.00000 145 -5.9894 2.00000 146 -5.9829 2.00000 147 -5.7652 2.00000 148 -5.7533 2.00000 149 -5.3010 2.00000 150 -5.2731 2.00000 151 -5.0769 2.00000 152 -5.0375 2.00000 153 -4.9281 2.00000 154 -4.8938 2.00000 155 -4.8668 2.00000 156 -4.8313 2.00000 157 -4.7306 2.00000 158 -4.7189 2.00000 159 -4.5133 2.00000 160 -4.5021 2.00000 161 -4.4836 2.00000 162 -4.4545 2.00000 163 -4.4196 2.00000 164 -4.4104 2.00000 165 -4.3714 2.00000 166 -4.3545 2.00000 167 -4.2736 2.00000 168 -4.2534 2.00000 169 -3.8079 2.00000 170 -3.7625 2.00000 171 -3.7332 2.00000 172 -3.6368 2.00000 173 -3.6106 2.00000 174 -3.5689 2.00000 175 -3.4911 2.00000 176 -3.4413 2.00000 177 -3.4049 2.00000 178 -3.3889 2.00000 179 -3.3637 2.00000 180 -3.3615 2.00000 181 -3.3457 2.00000 182 -3.2708 2.00000 183 -3.2590 2.00000 184 -3.2400 2.00000 185 -3.2066 2.00000 186 -3.1974 2.00000 187 -3.1896 2.00000 188 -3.1502 2.00000 189 -3.1349 2.00000 190 -3.1146 2.00000 191 -3.1114 2.00000 192 -3.0800 2.00000 193 -3.0378 2.00000 194 -2.9699 2.00000 195 -2.9630 2.00000 196 -2.9452 2.00000 197 -2.8968 2.00000 198 -2.8605 2.00000 199 -2.8376 2.00000 200 -2.8101 2.00000 201 -2.7686 2.00000 202 -2.7646 2.00000 203 -2.6805 2.00000 204 -2.6633 2.00000 205 -2.6318 2.00000 206 -2.6121 2.00000 207 -2.5944 2.00000 208 -2.5927 2.00000 209 -2.4209 2.00000 210 -2.3913 2.00000 211 -2.2877 2.00000 212 -2.2613 2.00000 213 -2.2266 2.00000 214 -2.2117 2.00000 215 -2.2033 2.00000 216 -2.1721 2.00000 217 -2.1620 2.00000 218 -2.0890 2.00000 219 -2.0004 2.00000 220 -1.9924 2.00000 221 -1.9375 2.00000 222 -1.9179 2.00000 223 -1.8926 2.00000 224 -1.8755 2.00000 225 -1.7525 2.00000 226 -1.7426 2.00000 227 -1.7370 2.00000 228 -1.7329 2.00000 229 -1.5390 2.00000 230 -1.5297 2.00000 231 -1.5265 2.00000 232 -1.5095 2.00000 233 -1.4762 2.00000 234 -1.4666 2.00000 235 -1.3988 2.00000 236 -1.3629 2.00000 237 -1.2981 2.00000 238 -1.2936 2.00000 239 -1.2270 2.00000 240 -1.2047 2.00000 241 -1.1823 2.00000 242 -1.1803 2.00000 243 -1.1650 2.00000 244 -1.1492 2.00000 245 -1.1366 2.00000 246 -1.1323 2.00000 247 -1.0927 2.00000 248 -1.0600 2.00000 249 -1.0425 2.00000 250 -1.0281 2.00000 251 -1.0230 2.00000 252 -1.0045 2.00000 253 -0.9881 2.00000 254 -0.9747 2.00000 255 -0.9678 2.00000 256 -0.9552 2.00000 257 -0.9431 2.00000 258 -0.9017 2.00000 259 -0.8985 2.00000 260 -0.8874 2.00000 261 -0.8702 2.00000 262 -0.8666 2.00000 263 -0.8279 2.00000 264 -0.8254 2.00000 265 -0.8076 2.00000 266 -0.8067 2.00000 267 -0.7830 2.00000 268 -0.7652 2.00000 269 -0.7299 2.00000 270 -0.7290 2.00000 271 -0.7132 2.00000 272 -0.6922 2.00000 273 -0.6695 2.00000 274 -0.6422 2.00000 275 -0.6332 2.00000 276 -0.5717 2.00000 277 -0.5679 2.00000 278 -0.5282 2.00000 279 -0.3253 2.00000 280 -0.3204 2.00000 281 5.4608 0.00000 282 5.6909 0.00000 283 5.8211 0.00000 284 5.9047 0.00000 285 6.4346 0.00000 286 6.4673 0.00000 287 6.6482 0.00000 288 6.8111 0.00000 289 6.8148 0.00000 290 6.9340 0.00000 291 7.0356 0.00000 292 7.0831 0.00000 293 7.2080 0.00000 294 7.2506 0.00000 295 7.2614 0.00000 296 7.3133 0.00000 297 7.3714 0.00000 298 7.4509 0.00000 299 7.4938 0.00000 300 7.5655 0.00000 301 7.6000 0.00000 302 7.6123 0.00000 303 7.6268 0.00000 304 7.7749 0.00000 305 7.8152 0.00000 306 7.8600 0.00000 307 7.8732 0.00000 308 7.8973 0.00000 309 7.9350 0.00000 310 7.9690 0.00000 311 8.0234 0.00000 312 8.0508 0.00000 313 8.0703 0.00000 314 8.0713 0.00000 315 8.1396 0.00000 316 8.1680 0.00000 317 8.1738 0.00000 318 8.1893 0.00000 319 8.2235 0.00000 320 8.2406 0.00000 321 8.3640 0.00000 322 8.3866 0.00000 323 8.4030 0.00000 324 8.4195 0.00000 325 8.4274 0.00000 326 8.4629 0.00000 327 8.5146 0.00000 328 8.5350 0.00000 329 8.5386 0.00000 330 8.5405 0.00000 331 8.6282 0.00000 332 8.6675 0.00000 333 8.6799 0.00000 334 8.7268 0.00000 335 8.7493 0.00000 336 8.7895 0.00000 337 8.7922 0.00000 338 8.8148 0.00000 339 8.8422 0.00000 340 8.8984 0.00000 341 8.9230 0.00000 342 8.9803 0.00000 343 9.0204 0.00000 344 9.0449 0.00000 345 9.0528 0.00000 346 9.0831 0.00000 347 9.1158 0.00000 348 9.1346 0.00000 349 9.1495 0.00000 350 9.2106 0.00000 351 9.2199 0.00000 352 9.2392 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0435 2.00000 2 -28.0435 2.00000 3 -27.7274 2.00000 4 -27.7273 2.00000 5 -27.5827 2.00000 6 -27.5826 2.00000 7 -27.5743 2.00000 8 -27.5742 2.00000 9 -23.4441 2.00000 10 -23.4371 2.00000 11 -23.3901 2.00000 12 -23.3824 2.00000 13 -23.2091 2.00000 14 -23.2017 2.00000 15 -23.1393 2.00000 16 -23.1371 2.00000 17 -19.9106 2.00000 18 -19.8564 2.00000 19 -19.8472 2.00000 20 -19.7655 2.00000 21 -19.7403 2.00000 22 -19.7382 2.00000 23 -19.7302 2.00000 24 -19.7146 2.00000 25 -19.6707 2.00000 26 -19.6536 2.00000 27 -19.6405 2.00000 28 -19.6075 2.00000 29 -19.5944 2.00000 30 -19.5896 2.00000 31 -19.5213 2.00000 32 -19.5186 2.00000 33 -19.5086 2.00000 34 -19.5082 2.00000 35 -19.4727 2.00000 36 -19.4709 2.00000 37 -19.2815 2.00000 38 -19.2568 2.00000 39 -19.2284 2.00000 40 -19.2084 2.00000 41 -19.2051 2.00000 42 -19.1978 2.00000 43 -19.1902 2.00000 44 -19.1740 2.00000 45 -19.1721 2.00000 46 -19.1267 2.00000 47 -19.0788 2.00000 48 -19.0784 2.00000 49 -19.0603 2.00000 50 -19.0584 2.00000 51 -19.0239 2.00000 52 -19.0145 2.00000 53 -19.0108 2.00000 54 -18.9926 2.00000 55 -18.9495 2.00000 56 -18.9432 2.00000 57 -18.9431 2.00000 58 -18.9255 2.00000 59 -18.8828 2.00000 60 -18.8621 2.00000 61 -18.8209 2.00000 62 -18.7980 2.00000 63 -13.4082 2.00000 64 -13.4073 2.00000 65 -12.8488 2.00000 66 -12.8441 2.00000 67 -12.7929 2.00000 68 -12.7916 2.00000 69 -12.6836 2.00000 70 -12.6767 2.00000 71 -11.5596 2.00000 72 -11.5595 2.00000 73 -11.5500 2.00000 74 -11.5467 2.00000 75 -11.5175 2.00000 76 -11.5173 2.00000 77 -11.2549 2.00000 78 -11.2537 2.00000 79 -11.2343 2.00000 80 -11.2308 2.00000 81 -11.2202 2.00000 82 -11.2197 2.00000 83 -11.1774 2.00000 84 -11.1673 2.00000 85 -11.1319 2.00000 86 -11.1280 2.00000 87 -11.1027 2.00000 88 -11.0971 2.00000 89 -11.0773 2.00000 90 -11.0730 2.00000 91 -11.0728 2.00000 92 -11.0717 2.00000 93 -11.0536 2.00000 94 -11.0523 2.00000 95 -9.4165 2.00000 96 -9.2276 2.00000 97 -9.2080 2.00000 98 -9.1590 2.00000 99 -9.0454 2.00000 100 -9.0004 2.00000 101 -8.9596 2.00000 102 -8.7868 2.00000 103 -7.9511 2.00000 104 -7.8884 2.00000 105 -7.8363 2.00000 106 -7.7081 2.00000 107 -7.6852 2.00000 108 -7.6145 2.00000 109 -7.5965 2.00000 110 -7.5313 2.00000 111 -7.5303 2.00000 112 -7.4461 2.00000 113 -7.4425 2.00000 114 -7.4419 2.00000 115 -7.4228 2.00000 116 -7.4187 2.00000 117 -7.3813 2.00000 118 -7.3317 2.00000 119 -7.3276 2.00000 120 -7.3233 2.00000 121 -7.2389 2.00000 122 -7.2135 2.00000 123 -7.1904 2.00000 124 -7.1507 2.00000 125 -7.0983 2.00000 126 -6.9694 2.00000 127 -6.9016 2.00000 128 -6.8763 2.00000 129 -6.7962 2.00000 130 -6.7786 2.00000 131 -6.7168 2.00000 132 -6.6596 2.00000 133 -6.6351 2.00000 134 -6.6126 2.00000 135 -6.5351 2.00000 136 -6.4857 2.00000 137 -6.3693 2.00000 138 -6.3358 2.00000 139 -6.3311 2.00000 140 -6.3290 2.00000 141 -6.3016 2.00000 142 -6.1904 2.00000 143 -6.1843 2.00000 144 -6.1394 2.00000 145 -6.0042 2.00000 146 -5.9645 2.00000 147 -5.7669 2.00000 148 -5.7565 2.00000 149 -5.3224 2.00000 150 -5.2222 2.00000 151 -5.1028 2.00000 152 -5.0321 2.00000 153 -4.9126 2.00000 154 -4.9047 2.00000 155 -4.8992 2.00000 156 -4.8142 2.00000 157 -4.7784 2.00000 158 -4.6636 2.00000 159 -4.4986 2.00000 160 -4.4979 2.00000 161 -4.4916 2.00000 162 -4.4593 2.00000 163 -4.4391 2.00000 164 -4.4038 2.00000 165 -4.3765 2.00000 166 -4.3629 2.00000 167 -4.2680 2.00000 168 -4.2581 2.00000 169 -3.8014 2.00000 170 -3.7626 2.00000 171 -3.7529 2.00000 172 -3.6547 2.00000 173 -3.5765 2.00000 174 -3.5628 2.00000 175 -3.4791 2.00000 176 -3.4120 2.00000 177 -3.4022 2.00000 178 -3.3932 2.00000 179 -3.3865 2.00000 180 -3.3617 2.00000 181 -3.3310 2.00000 182 -3.3001 2.00000 183 -3.2787 2.00000 184 -3.2172 2.00000 185 -3.1985 2.00000 186 -3.1962 2.00000 187 -3.1762 2.00000 188 -3.1603 2.00000 189 -3.1212 2.00000 190 -3.1204 2.00000 191 -3.1034 2.00000 192 -3.0860 2.00000 193 -3.0184 2.00000 194 -2.9932 2.00000 195 -2.9865 2.00000 196 -2.9419 2.00000 197 -2.9113 2.00000 198 -2.8542 2.00000 199 -2.8356 2.00000 200 -2.7978 2.00000 201 -2.7699 2.00000 202 -2.7584 2.00000 203 -2.6743 2.00000 204 -2.6670 2.00000 205 -2.6366 2.00000 206 -2.6034 2.00000 207 -2.5941 2.00000 208 -2.5816 2.00000 209 -2.4536 2.00000 210 -2.3729 2.00000 211 -2.2783 2.00000 212 -2.2629 2.00000 213 -2.2389 2.00000 214 -2.2028 2.00000 215 -2.1894 2.00000 216 -2.1881 2.00000 217 -2.1662 2.00000 218 -2.0805 2.00000 219 -1.9981 2.00000 220 -1.9929 2.00000 221 -1.9355 2.00000 222 -1.9321 2.00000 223 -1.8897 2.00000 224 -1.8887 2.00000 225 -1.7712 2.00000 226 -1.7475 2.00000 227 -1.7359 2.00000 228 -1.7257 2.00000 229 -1.5372 2.00000 230 -1.5321 2.00000 231 -1.5224 2.00000 232 -1.5084 2.00000 233 -1.4665 2.00000 234 -1.4596 2.00000 235 -1.3873 2.00000 236 -1.3561 2.00000 237 -1.2972 2.00000 238 -1.2866 2.00000 239 -1.2476 2.00000 240 -1.2229 2.00000 241 -1.2075 2.00000 242 -1.1910 2.00000 243 -1.1678 2.00000 244 -1.1515 2.00000 245 -1.1449 2.00000 246 -1.1399 2.00000 247 -1.0666 2.00000 248 -1.0600 2.00000 249 -1.0588 2.00000 250 -1.0375 2.00000 251 -1.0206 2.00000 252 -0.9815 2.00000 253 -0.9704 2.00000 254 -0.9629 2.00000 255 -0.9488 2.00000 256 -0.9301 2.00000 257 -0.9268 2.00000 258 -0.9156 2.00000 259 -0.9040 2.00000 260 -0.8979 2.00000 261 -0.8688 2.00000 262 -0.8634 2.00000 263 -0.8581 2.00000 264 -0.8234 2.00000 265 -0.8083 2.00000 266 -0.8031 2.00000 267 -0.7709 2.00000 268 -0.7603 2.00000 269 -0.7410 2.00000 270 -0.7274 2.00000 271 -0.7189 2.00000 272 -0.6790 2.00000 273 -0.6682 2.00000 274 -0.6596 2.00000 275 -0.6389 2.00000 276 -0.5904 2.00000 277 -0.5582 2.00000 278 -0.5214 2.00000 279 -0.3268 2.00000 280 -0.3138 2.00000 281 5.5626 0.00000 282 5.6878 0.00000 283 5.9962 0.00000 284 6.0417 0.00000 285 6.1042 0.00000 286 6.1708 0.00000 287 6.4447 0.00000 288 6.6524 0.00000 289 7.0049 0.00000 290 7.0182 0.00000 291 7.1092 0.00000 292 7.1543 0.00000 293 7.1953 0.00000 294 7.3470 0.00000 295 7.3893 0.00000 296 7.4019 0.00000 297 7.4229 0.00000 298 7.4264 0.00000 299 7.4725 0.00000 300 7.5684 0.00000 301 7.5776 0.00000 302 7.6866 0.00000 303 7.7356 0.00000 304 7.7761 0.00000 305 7.8025 0.00000 306 7.8237 0.00000 307 7.8410 0.00000 308 7.8767 0.00000 309 7.9643 0.00000 310 7.9978 0.00000 311 7.9985 0.00000 312 8.0521 0.00000 313 8.0608 0.00000 314 8.0963 0.00000 315 8.0964 0.00000 316 8.1231 0.00000 317 8.1996 0.00000 318 8.2021 0.00000 319 8.2254 0.00000 320 8.2742 0.00000 321 8.2914 0.00000 322 8.3265 0.00000 323 8.3756 0.00000 324 8.4017 0.00000 325 8.4563 0.00000 326 8.4610 0.00000 327 8.4728 0.00000 328 8.5172 0.00000 329 8.5217 0.00000 330 8.5651 0.00000 331 8.5679 0.00000 332 8.6270 0.00000 333 8.6547 0.00000 334 8.7386 0.00000 335 8.7580 0.00000 336 8.7715 0.00000 337 8.8029 0.00000 338 8.8353 0.00000 339 8.8683 0.00000 340 8.8928 0.00000 341 8.9100 0.00000 342 8.9225 0.00000 343 8.9406 0.00000 344 9.0446 0.00000 345 9.0555 0.00000 346 9.1349 0.00000 347 9.1508 0.00000 348 9.1530 0.00000 349 9.1973 0.00000 350 9.2166 0.00000 351 9.2450 0.00000 352 9.2875 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.720 0.138 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.138 -2.152 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.740 0.000 0.000 -16.494 0.000 0.000 -0.000 -0.001 0.000 -16.743 0.002 0.000 -16.497 0.002 -0.002 -0.002 0.000 0.002 -16.743 0.000 0.002 -16.496 0.000 0.000 -16.494 0.000 0.000 -16.244 0.000 0.000 -0.000 -0.001 0.000 -16.497 0.002 0.000 -16.247 0.002 -0.002 -0.002 0.000 0.002 -16.496 0.000 0.002 -16.246 0.000 0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.007 -0.032 0.000 0.007 0.032 0.000 0.000 0.001 -0.001 0.001 -0.006 0.218 0.000 0.047 0.022 0.000 -0.042 -0.005 0.000 0.000 -0.001 0.000 -0.001 0.000 0.000 3.422 0.000 0.000 -1.388 0.000 0.000 0.036 -0.000 0.000 0.000 0.000 -0.007 0.047 0.000 3.175 0.031 0.000 -1.183 -0.017 0.000 0.000 0.025 -0.012 -0.001 -0.032 0.022 0.000 0.031 3.277 0.000 -0.017 -1.269 0.000 0.000 -0.019 -0.010 -0.008 0.000 0.000 -1.388 0.000 0.000 1.366 0.000 0.000 -0.028 -0.000 0.000 0.000 0.000 0.007 -0.042 0.000 -1.183 -0.017 0.000 1.200 0.004 0.000 0.000 -0.021 0.014 0.001 0.032 -0.005 0.000 -0.017 -1.269 0.000 0.004 1.272 0.000 0.000 0.015 0.008 0.010 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.025 -0.019 0.000 -0.021 0.015 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.012 -0.010 0.000 0.014 0.008 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.001 -0.008 0.000 0.001 0.010 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994093 Edisp (eV): -12.71219 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.65288 1159.65288 1159.65288 Ewald -5502.72180 -8412.94233 -7150.80034 0.00000 -0.00000 421.76978 Hartree 5773.84072 3855.00650 4382.88833 -0.00005 0.00003 282.70337 E(xc) -2509.85216 -2514.55206 -2510.39572 0.00015 0.00003 1.32445 Local -8566.86873 -3953.49440 -5506.77315 0.00187 -0.00001 -680.42863 n-local -688.58006 -697.44540 -686.87378 -0.01471 0.00017 -1.67327 augment 157.63960 171.20483 155.11774 -0.00203 -0.00022 -0.57064 Kinetic 10189.50512 10407.48251 10170.92947 0.06025 0.00238 -23.35789 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.76902 -15.13856 -13.73879 -0.00000 0.00000 0.38936 ------------------------------------------------------------------------------------- Total -1.15345 -0.22603 0.00663 0.00000 0.00000 0.15654 in kB -1.24112 -0.24321 0.00714 0.00000 0.00000 0.16844 external pressure = -0.49 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1489.01 direct lattice vectors reciprocal lattice vectors 19.817619095 0.000000000 -0.204704751 0.050510544 -0.062873121 0.004878807 9.908809547 7.952523953 -0.102352375 0.000000000 0.125746242 0.000000000 -0.913494169 0.000000000 9.457453054 0.001093291 0.000000000 0.105842314 length of vectors 19.818676308 12.705810477 9.501467775 0.080796950 0.125746242 0.105847960 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.120E+03 -.398E-05 0.488E+02 0.119E+03 -.462E-11 -.490E+02 0.738E+00 0.000E+00 0.204E+00 0.249E-02 0.490E-06 0.128E-02 0.120E+03 0.398E-05 -.488E+02 -.119E+03 0.588E-11 0.490E+02 -.738E+00 0.000E+00 -.204E+00 -.249E-02 -.490E-06 -.128E-02 -.138E+03 -.919E-05 0.686E+02 0.138E+03 0.116E-10 -.683E+02 0.349E+00 0.169E-20 -.217E+00 -.273E-02 -.478E-06 0.103E-02 0.138E+03 0.919E-05 -.686E+02 -.138E+03 0.189E-11 0.683E+02 -.349E+00 -.169E-20 0.217E+00 0.273E-02 0.478E-06 -.103E-02 -.307E+02 -.750E+02 -.611E+02 0.302E+02 0.746E+02 0.616E+02 0.413E+00 0.470E+00 -.397E+00 0.642E-03 -.277E-03 0.807E-03 0.307E+02 -.750E+02 0.611E+02 -.302E+02 0.746E+02 -.616E+02 -.413E+00 0.470E+00 0.397E+00 -.642E-03 -.277E-03 -.808E-03 0.307E+02 0.750E+02 0.611E+02 -.302E+02 -.746E+02 -.616E+02 -.413E+00 -.470E+00 0.397E+00 -.642E-03 0.277E-03 -.807E-03 -.307E+02 0.750E+02 -.611E+02 0.302E+02 -.746E+02 0.616E+02 0.413E+00 -.470E+00 -.397E+00 0.642E-03 0.277E-03 0.808E-03 -.734E-12 0.809E-14 -.223E-11 0.804E-12 -.116E-11 -.321E-12 0.631E-28 0.000E+00 0.000E+00 -.147E-12 0.867E-13 -.730E-13 0.400E-13 0.774E-13 0.150E-13 0.956E-12 0.570E-12 0.110E-12 0.387E-27 0.000E+00 -.126E-28 -.442E-12 0.153E-12 0.571E-12 -.646E-13 -.254E-13 -.417E-13 -.149E-11 -.485E-12 0.111E-12 -.151E-27 0.000E+00 0.000E+00 0.352E-12 0.268E-12 0.429E-12 -.401E-12 -.469E-12 0.178E-11 -.242E-11 0.312E-12 -.854E-13 0.505E-28 0.000E+00 0.000E+00 0.291E-12 0.128E-12 -.160E-12 0.116E-01 -.243E+01 -.233E+00 -.831E-01 0.254E+01 -.193E-01 0.561E-01 -.130E+00 0.267E+00 -.913E-05 -.154E-02 -.304E-03 -.116E-01 -.243E+01 0.233E+00 0.831E-01 0.254E+01 0.193E-01 -.561E-01 -.130E+00 -.267E+00 0.889E-05 -.154E-02 0.304E-03 -.116E-01 0.243E+01 0.233E+00 0.831E-01 -.254E+01 0.193E-01 -.561E-01 0.130E+00 -.267E+00 0.913E-05 0.154E-02 0.304E-03 0.116E-01 0.243E+01 -.233E+00 -.831E-01 -.254E+01 -.193E-01 0.561E-01 0.130E+00 0.267E+00 -.889E-05 0.154E-02 -.304E-03 -.466E+02 -.129E+01 -.691E+01 0.455E+02 -.462E+00 0.732E+01 0.119E+01 0.175E+01 -.417E+00 0.118E-02 0.130E-02 0.115E-02 0.466E+02 -.129E+01 0.691E+01 -.455E+02 -.462E+00 -.732E+01 -.119E+01 0.175E+01 0.417E+00 -.118E-02 0.130E-02 -.115E-02 0.466E+02 0.129E+01 0.691E+01 -.455E+02 0.462E+00 -.732E+01 -.119E+01 -.175E+01 0.417E+00 -.118E-02 -.130E-02 -.115E-02 -.466E+02 0.129E+01 -.691E+01 0.455E+02 0.462E+00 0.732E+01 0.119E+01 -.175E+01 -.417E+00 0.118E-02 -.130E-02 0.115E-02 0.562E+02 -.427E+01 0.796E+01 -.588E+02 0.586E+01 -.823E+01 0.250E+01 -.165E+01 0.314E+00 -.284E-03 -.399E-02 -.131E-02 -.562E+02 -.427E+01 -.796E+01 0.588E+02 0.586E+01 0.823E+01 -.250E+01 -.165E+01 -.314E+00 0.283E-03 -.399E-02 0.131E-02 -.562E+02 0.427E+01 -.796E+01 0.588E+02 -.586E+01 0.823E+01 -.250E+01 0.165E+01 -.314E+00 0.284E-03 0.399E-02 0.131E-02 0.562E+02 0.427E+01 0.796E+01 -.588E+02 -.586E+01 -.823E+01 0.250E+01 0.165E+01 0.314E+00 -.283E-03 0.399E-02 -.131E-02 -.484E+01 0.466E-06 -.500E+02 0.451E+01 0.289E-11 0.502E+02 0.348E+00 0.542E-19 -.925E-01 0.928E-03 -.339E-06 0.207E-02 0.484E+01 -.466E-06 0.500E+02 -.451E+01 -.153E-11 -.502E+02 -.348E+00 -.542E-19 0.925E-01 -.928E-03 0.339E-06 -.207E-02 0.308E+02 -.381E-05 0.609E+02 -.314E+02 0.177E-11 -.614E+02 0.624E+00 -.271E-19 0.552E+00 -.221E-02 -.385E-06 0.169E-02 -.308E+02 0.381E-05 -.609E+02 0.314E+02 0.802E-12 0.614E+02 -.624E+00 0.271E-19 -.552E+00 0.221E-02 0.385E-06 -.169E-02 0.228E+02 -.800E+02 0.307E+02 -.232E+02 0.801E+02 -.311E+02 0.427E+00 -.846E-01 0.374E+00 0.122E-02 0.293E-04 -.178E-02 -.228E+02 -.800E+02 -.307E+02 0.232E+02 0.801E+02 0.311E+02 -.427E+00 -.846E-01 -.374E+00 -.122E-02 0.287E-04 0.178E-02 -.228E+02 0.800E+02 -.307E+02 0.232E+02 -.801E+02 0.311E+02 -.427E+00 0.846E-01 -.374E+00 -.122E-02 -.293E-04 0.178E-02 0.228E+02 0.800E+02 0.307E+02 -.232E+02 -.801E+02 -.311E+02 0.427E+00 0.846E-01 0.374E+00 0.122E-02 -.287E-04 -.178E-02 0.174E+02 -.230E+03 0.995E+02 -.265E+02 0.266E+03 -.120E+03 0.908E+01 -.358E+02 0.201E+02 0.657E-03 0.234E-02 0.688E-03 -.174E+02 -.230E+03 -.995E+02 0.265E+02 0.266E+03 0.120E+03 -.908E+01 -.358E+02 -.201E+02 -.658E-03 0.234E-02 -.689E-03 -.174E+02 0.230E+03 -.995E+02 0.265E+02 -.266E+03 0.120E+03 -.908E+01 0.358E+02 -.201E+02 -.657E-03 -.234E-02 -.688E-03 0.174E+02 0.230E+03 0.995E+02 -.265E+02 -.266E+03 -.120E+03 0.908E+01 0.358E+02 0.201E+02 0.658E-03 -.234E-02 0.689E-03 0.117E+02 0.220E+03 0.108E+03 -.190E+02 -.256E+03 -.131E+03 0.735E+01 0.365E+02 0.223E+02 -.169E-02 -.373E-02 -.266E-02 -.117E+02 0.220E+03 -.108E+03 0.190E+02 -.256E+03 0.131E+03 -.735E+01 0.365E+02 -.223E+02 0.169E-02 -.373E-02 0.266E-02 -.117E+02 -.220E+03 -.108E+03 0.190E+02 0.256E+03 0.131E+03 -.735E+01 -.365E+02 -.223E+02 0.169E-02 0.373E-02 0.266E-02 0.117E+02 -.220E+03 0.108E+03 -.190E+02 0.256E+03 -.131E+03 0.735E+01 -.365E+02 0.223E+02 -.169E-02 0.373E-02 -.266E-02 0.459E+02 0.943E+01 -.226E+03 -.610E+02 -.113E+02 0.267E+03 0.152E+02 0.190E+01 -.410E+02 0.342E-03 0.263E-03 -.104E-02 -.459E+02 0.943E+01 0.226E+03 0.610E+02 -.113E+02 -.267E+03 -.152E+02 0.190E+01 0.410E+02 -.343E-03 0.263E-03 0.104E-02 -.459E+02 -.943E+01 0.226E+03 0.610E+02 0.113E+02 -.267E+03 -.152E+02 -.190E+01 0.410E+02 -.342E-03 -.263E-03 0.104E-02 0.459E+02 -.943E+01 -.226E+03 -.610E+02 0.113E+02 0.267E+03 0.152E+02 -.190E+01 -.410E+02 0.343E-03 -.263E-03 -.104E-02 -.525E+01 -.200E+03 0.104E+03 -.289E+01 0.234E+03 -.121E+03 0.814E+01 -.345E+02 0.176E+02 0.196E-02 -.269E-02 0.178E-02 0.525E+01 -.200E+03 -.104E+03 0.289E+01 0.234E+03 0.121E+03 -.814E+01 -.345E+02 -.176E+02 -.196E-02 -.269E-02 -.178E-02 0.525E+01 0.200E+03 -.104E+03 0.289E+01 -.234E+03 0.121E+03 -.814E+01 0.345E+02 -.176E+02 -.196E-02 0.269E-02 -.178E-02 -.525E+01 0.200E+03 0.104E+03 -.289E+01 -.234E+03 -.121E+03 0.814E+01 0.345E+02 0.176E+02 0.196E-02 0.269E-02 0.178E-02 0.442E+01 0.191E+03 0.109E+03 -.156E+02 -.223E+03 -.126E+03 0.113E+02 0.315E+02 0.168E+02 0.230E-03 -.172E-02 -.177E-02 -.442E+01 0.191E+03 -.109E+03 0.156E+02 -.223E+03 0.126E+03 -.113E+02 0.315E+02 -.168E+02 -.231E-03 -.172E-02 0.177E-02 -.442E+01 -.191E+03 -.109E+03 0.156E+02 0.223E+03 0.126E+03 -.113E+02 -.315E+02 -.168E+02 -.230E-03 0.172E-02 0.177E-02 0.442E+01 -.191E+03 0.109E+03 -.156E+02 0.223E+03 -.126E+03 0.113E+02 -.315E+02 0.168E+02 0.231E-03 0.172E-02 -.177E-02 0.220E+02 -.159E+02 -.221E+03 -.353E+02 0.170E+02 0.261E+03 0.133E+02 -.102E+01 -.394E+02 -.170E-02 -.267E-02 0.193E-02 -.220E+02 -.159E+02 0.221E+03 0.353E+02 0.170E+02 -.261E+03 -.133E+02 -.102E+01 0.394E+02 0.170E-02 -.267E-02 -.193E-02 -.220E+02 0.159E+02 0.221E+03 0.353E+02 -.170E+02 -.261E+03 -.133E+02 0.102E+01 0.394E+02 0.170E-02 0.267E-02 -.193E-02 0.220E+02 0.159E+02 -.221E+03 -.353E+02 -.170E+02 0.261E+03 0.133E+02 0.102E+01 -.394E+02 -.170E-02 0.267E-02 0.193E-02 -.238E+03 -.496E+02 -.207E+02 0.278E+03 0.562E+02 0.263E+02 -.402E+02 -.659E+01 -.572E+01 -.136E-02 0.276E-03 0.203E-03 0.238E+03 -.496E+02 0.207E+02 -.278E+03 0.562E+02 -.263E+02 0.402E+02 -.659E+01 0.572E+01 0.136E-02 0.275E-03 -.203E-03 0.238E+03 0.496E+02 0.207E+02 -.278E+03 -.562E+02 -.263E+02 0.402E+02 0.659E+01 0.572E+01 0.136E-02 -.276E-03 -.203E-03 -.238E+03 0.496E+02 -.207E+02 0.278E+03 -.562E+02 0.263E+02 -.402E+02 0.659E+01 -.572E+01 -.136E-02 -.275E-03 0.203E-03 -.278E+03 0.237E+02 -.831E+00 0.325E+03 -.265E+02 0.196E+01 -.472E+02 0.276E+01 -.116E+01 -.799E-03 -.163E-03 -.434E-02 0.278E+03 0.237E+02 0.831E+00 -.325E+03 -.265E+02 -.196E+01 0.472E+02 0.276E+01 0.116E+01 0.799E-03 -.163E-03 0.434E-02 0.278E+03 -.237E+02 0.831E+00 -.325E+03 0.265E+02 -.196E+01 0.472E+02 -.276E+01 0.116E+01 0.799E-03 0.163E-03 0.434E-02 -.278E+03 -.237E+02 -.831E+00 0.325E+03 0.265E+02 0.196E+01 -.472E+02 -.276E+01 -.116E+01 -.799E-03 0.163E-03 -.434E-02 -.152E+02 0.328E-05 -.114E+03 0.275E+00 0.617E-11 0.832E+02 0.150E+02 0.000E+00 0.311E+02 0.440E-02 -.451E-06 -.503E-02 0.152E+02 -.328E-05 0.114E+03 -.275E+00 -.323E-11 -.832E+02 -.150E+02 0.000E+00 -.311E+02 -.440E-02 0.451E-06 0.503E-02 -.358E+01 0.424E-05 -.102E+03 0.174E+01 -.318E-11 0.691E+02 0.185E+01 0.000E+00 0.333E+02 0.386E-03 -.178E-06 0.718E-02 0.358E+01 -.424E-05 0.102E+03 -.174E+01 -.285E-11 -.691E+02 -.185E+01 0.000E+00 -.333E+02 -.386E-03 0.178E-06 -.718E-02 0.266E+02 0.505E+02 -.408E+01 -.311E+02 -.185E+02 -.476E+01 0.458E+01 -.321E+02 0.894E+01 -.143E-02 0.151E-02 0.233E-02 -.266E+02 0.505E+02 0.408E+01 0.311E+02 -.185E+02 0.476E+01 -.458E+01 -.321E+02 -.894E+01 0.143E-02 0.151E-02 -.233E-02 -.266E+02 -.505E+02 0.408E+01 0.311E+02 0.185E+02 0.476E+01 -.458E+01 0.321E+02 -.894E+01 0.143E-02 -.151E-02 -.233E-02 0.266E+02 -.505E+02 -.408E+01 -.311E+02 0.185E+02 -.476E+01 0.458E+01 0.321E+02 0.894E+01 -.143E-02 -.151E-02 0.233E-02 0.235E+02 -.115E+03 0.134E+03 -.620E+02 0.112E+03 -.145E+03 0.385E+02 0.367E+01 0.109E+02 0.310E-02 -.304E-02 -.974E-02 -.235E+02 -.115E+03 -.134E+03 0.620E+02 0.112E+03 0.145E+03 -.385E+02 0.367E+01 -.109E+02 -.310E-02 -.304E-02 0.974E-02 -.235E+02 0.115E+03 -.134E+03 0.620E+02 -.112E+03 0.145E+03 -.385E+02 -.367E+01 -.109E+02 -.310E-02 0.304E-02 0.974E-02 0.235E+02 0.115E+03 0.134E+03 -.620E+02 -.112E+03 -.145E+03 0.385E+02 -.367E+01 0.109E+02 0.310E-02 0.304E-02 -.974E-02 0.186E+02 0.904E+02 0.113E+03 -.548E+02 -.765E+02 -.116E+03 0.362E+02 -.140E+02 0.316E+01 0.101E-01 -.540E-03 0.653E-02 -.186E+02 0.904E+02 -.113E+03 0.548E+02 -.765E+02 0.116E+03 -.362E+02 -.140E+02 -.316E+01 -.101E-01 -.540E-03 -.652E-02 -.186E+02 -.904E+02 -.113E+03 0.548E+02 0.765E+02 0.116E+03 -.362E+02 0.140E+02 -.316E+01 -.101E-01 0.540E-03 -.653E-02 0.186E+02 -.904E+02 0.113E+03 -.548E+02 0.765E+02 -.116E+03 0.362E+02 0.140E+02 0.316E+01 0.101E-01 0.540E-03 0.652E-02 -.221E+02 0.275E+02 -.273E+02 0.440E+02 -.536E+01 0.403E+02 -.218E+02 -.221E+02 -.130E+02 -.328E-03 -.172E-02 -.209E-02 0.221E+02 0.275E+02 0.273E+02 -.440E+02 -.536E+01 -.403E+02 0.218E+02 -.221E+02 0.130E+02 0.329E-03 -.172E-02 0.209E-02 0.221E+02 -.275E+02 0.273E+02 -.440E+02 0.536E+01 -.403E+02 0.218E+02 0.221E+02 0.130E+02 0.328E-03 0.172E-02 0.209E-02 -.221E+02 -.275E+02 -.273E+02 0.440E+02 0.536E+01 0.403E+02 -.218E+02 0.221E+02 -.130E+02 -.329E-03 0.172E-02 -.209E-02 0.421E+02 -.375E-05 -.477E+02 -.711E+02 -.308E-11 0.253E+02 0.290E+02 -.271E-19 0.224E+02 -.863E-04 0.236E-06 0.832E-03 -.421E+02 0.375E-05 0.477E+02 0.711E+02 0.122E-11 -.253E+02 -.290E+02 0.271E-19 -.224E+02 0.863E-04 -.236E-06 -.832E-03 -.731E+02 -.417E-05 -.314E+02 0.808E+02 0.124E-11 0.325E+02 -.773E+01 0.000E+00 -.105E+01 -.429E-03 -.614E-07 -.274E-03 0.731E+02 0.417E-05 0.314E+02 -.808E+02 -.785E-12 -.325E+02 0.773E+01 0.000E+00 0.105E+01 0.429E-03 0.614E-07 0.274E-03 0.270E+02 0.678E-06 -.934E+02 -.305E+02 0.978E-12 0.101E+03 0.356E+01 -.339E-20 -.764E+01 0.552E-05 -.424E-07 0.304E-03 -.270E+02 -.678E-06 0.934E+02 0.305E+02 -.517E-12 -.101E+03 -.356E+01 0.339E-20 0.764E+01 -.552E-05 0.424E-07 -.304E-03 -.514E+02 -.809E-06 -.429E+02 0.581E+02 -.579E-12 0.462E+02 -.660E+01 -.847E-21 -.330E+01 -.166E-03 -.116E-07 0.435E-03 0.514E+02 0.809E-06 0.429E+02 -.581E+02 -.192E-12 -.462E+02 0.660E+01 0.847E-21 0.330E+01 0.166E-03 0.116E-07 -.435E-03 0.515E+02 0.140E-05 -.842E+02 -.571E+02 -.456E-12 0.905E+02 0.563E+01 0.000E+00 -.626E+01 0.475E-03 -.230E-07 0.234E-03 -.515E+02 -.140E-05 0.842E+02 0.571E+02 -.674E-12 -.905E+02 -.563E+01 0.000E+00 0.626E+01 -.475E-03 0.230E-07 -.234E-03 -.336E+02 0.281E+02 -.485E+02 0.377E+02 -.301E+02 0.536E+02 -.417E+01 0.197E+01 -.514E+01 -.420E-03 0.103E-03 0.164E-03 0.336E+02 0.281E+02 0.485E+02 -.377E+02 -.301E+02 -.536E+02 0.417E+01 0.197E+01 0.514E+01 0.420E-03 0.103E-03 -.164E-03 0.336E+02 -.281E+02 0.485E+02 -.377E+02 0.301E+02 -.536E+02 0.417E+01 -.197E+01 0.514E+01 0.420E-03 -.103E-03 -.164E-03 -.336E+02 -.281E+02 -.485E+02 0.377E+02 0.301E+02 0.536E+02 -.417E+01 -.197E+01 -.514E+01 -.420E-03 -.103E-03 0.164E-03 0.412E+02 0.636E+02 0.215E+02 -.455E+02 -.696E+02 -.237E+02 0.420E+01 0.600E+01 0.222E+01 -.727E-03 -.474E-03 0.214E-04 -.412E+02 0.636E+02 -.215E+02 0.455E+02 -.696E+02 0.237E+02 -.420E+01 0.600E+01 -.222E+01 0.727E-03 -.474E-03 -.214E-04 -.412E+02 -.636E+02 -.215E+02 0.455E+02 0.696E+02 0.237E+02 -.420E+01 -.600E+01 -.222E+01 0.727E-03 0.474E-03 -.214E-04 0.412E+02 -.636E+02 0.215E+02 -.455E+02 0.696E+02 -.237E+02 0.420E+01 -.600E+01 0.222E+01 -.727E-03 0.474E-03 0.214E-04 -.571E+02 -.167E+02 0.553E+02 0.635E+02 0.159E+02 -.602E+02 -.637E+01 0.909E+00 0.490E+01 -.776E-04 -.265E-03 -.373E-03 0.571E+02 -.167E+02 -.553E+02 -.635E+02 0.159E+02 0.602E+02 0.637E+01 0.909E+00 -.490E+01 0.775E-04 -.265E-03 0.373E-03 0.571E+02 0.167E+02 -.553E+02 -.635E+02 -.159E+02 0.602E+02 0.637E+01 -.909E+00 -.490E+01 0.776E-04 0.265E-03 0.373E-03 -.571E+02 0.167E+02 0.553E+02 0.635E+02 -.159E+02 -.602E+02 -.637E+01 -.909E+00 0.490E+01 -.775E-04 0.265E-03 -.373E-03 -.326E+02 -.454E+02 -.236E+02 0.352E+02 0.487E+02 0.300E+02 -.270E+01 -.337E+01 -.654E+01 0.291E-03 -.121E-03 -.125E-03 0.326E+02 -.454E+02 0.236E+02 -.352E+02 0.487E+02 -.300E+02 0.270E+01 -.337E+01 0.654E+01 -.291E-03 -.121E-03 0.125E-03 0.326E+02 0.454E+02 0.236E+02 -.352E+02 -.487E+02 -.300E+02 0.270E+01 0.337E+01 0.654E+01 -.291E-03 0.121E-03 0.125E-03 -.326E+02 0.454E+02 -.236E+02 0.352E+02 -.487E+02 0.300E+02 -.270E+01 0.337E+01 -.654E+01 0.291E-03 0.121E-03 -.125E-03 -.517E+02 0.286E+02 0.642E+02 0.573E+02 -.296E+02 -.705E+02 -.545E+01 0.957E+00 0.628E+01 -.238E-03 -.420E-03 0.790E-03 0.517E+02 0.286E+02 -.642E+02 -.573E+02 -.296E+02 0.705E+02 0.545E+01 0.957E+00 -.628E+01 0.238E-03 -.420E-03 -.790E-03 0.517E+02 -.286E+02 -.642E+02 -.573E+02 0.296E+02 0.705E+02 0.545E+01 -.957E+00 -.628E+01 0.238E-03 0.420E-03 -.790E-03 -.517E+02 -.286E+02 0.642E+02 0.573E+02 0.296E+02 -.705E+02 -.545E+01 -.957E+00 0.628E+01 -.238E-03 0.420E-03 0.790E-03 -.301E+02 0.476E+02 -.228E+02 0.327E+02 -.513E+02 0.291E+02 -.259E+01 0.380E+01 -.634E+01 -.158E-05 0.251E-03 -.531E-03 0.301E+02 0.476E+02 0.228E+02 -.327E+02 -.513E+02 -.291E+02 0.259E+01 0.380E+01 0.634E+01 0.144E-05 0.251E-03 0.531E-03 0.301E+02 -.476E+02 0.228E+02 -.327E+02 0.513E+02 -.291E+02 0.259E+01 -.380E+01 0.634E+01 0.158E-05 -.251E-03 0.531E-03 -.301E+02 -.476E+02 -.228E+02 0.327E+02 0.513E+02 0.291E+02 -.259E+01 -.380E+01 -.634E+01 -.144E-05 -.251E-03 -.531E-03 -.423E+01 0.798E+02 0.987E-01 0.497E+01 -.875E+02 -.987E+00 -.776E+00 0.765E+01 0.911E+00 -.297E-03 -.121E-03 -.207E-03 0.423E+01 0.798E+02 -.987E-01 -.497E+01 -.875E+02 0.987E+00 0.776E+00 0.765E+01 -.911E+00 0.297E-03 -.120E-03 0.207E-03 0.423E+01 -.798E+02 -.987E-01 -.497E+01 0.875E+02 0.987E+00 0.776E+00 -.765E+01 -.911E+00 0.297E-03 0.121E-03 0.207E-03 -.423E+01 -.798E+02 0.987E-01 0.497E+01 0.875E+02 -.987E+00 -.776E+00 -.765E+01 0.911E+00 -.297E-03 0.120E-03 -.207E-03 0.467E+02 -.117E+02 0.193E+02 -.537E+02 0.135E+02 -.228E+02 0.695E+01 -.183E+01 0.351E+01 -.125E-04 -.543E-03 -.278E-03 -.467E+02 -.117E+02 -.193E+02 0.537E+02 0.135E+02 0.228E+02 -.695E+01 -.183E+01 -.351E+01 0.125E-04 -.543E-03 0.278E-03 -.467E+02 0.117E+02 -.193E+02 0.537E+02 -.135E+02 0.228E+02 -.695E+01 0.183E+01 -.351E+01 0.125E-04 0.543E-03 0.278E-03 0.467E+02 0.117E+02 0.193E+02 -.537E+02 -.135E+02 -.228E+02 0.695E+01 0.183E+01 0.351E+01 -.125E-04 0.543E-03 -.278E-03 -.582E+02 -.184E-05 0.152E+02 0.652E+02 -.161E-12 -.177E+02 -.706E+01 0.000E+00 0.240E+01 0.749E-03 0.616E-07 -.813E-04 0.582E+02 0.184E-05 -.152E+02 -.652E+02 0.228E-12 0.177E+02 0.706E+01 0.000E+00 -.240E+01 -.749E-03 -.616E-07 0.813E-04 0.118E+02 -.431E-06 -.777E+02 -.121E+02 -.400E-12 0.857E+02 0.206E+00 0.000E+00 -.802E+01 0.777E-04 0.500E-07 0.104E-03 -.118E+02 0.431E-06 0.777E+02 0.121E+02 0.630E-12 -.857E+02 -.206E+00 0.000E+00 0.802E+01 -.777E-04 -.500E-07 -.104E-03 ----------------------------------------------------------------------------------------------- -.109E-09 -.603E-10 -.202E-09 0.140E-12 -.996E-13 0.284E-13 -.355E-14 -.338E-13 -.178E-14 -.692E-11 0.116E-10 0.166E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48247 0.00000 3.93395 -0.032406 0.000000 -0.038407 5.42166 0.00000 5.31880 0.032406 0.000000 0.038407 2.87221 0.00000 8.59898 0.008244 0.000000 0.047954 16.03192 0.00000 0.65377 -0.008244 0.000000 -0.047954 22.95213 4.89249 7.73752 -0.026378 0.027951 -0.011519 15.76961 4.89249 1.31052 0.026378 0.027951 0.011519 5.86080 3.06003 1.41288 0.026378 -0.027951 0.011519 13.04332 3.06003 7.83987 -0.026378 -0.027951 -0.011519 9.45206 0.00000 4.62637 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.49766 3.97626 4.67755 0.000000 0.000000 0.000000 14.40647 3.97626 4.57520 0.000000 0.000000 0.000000 19.63698 4.01541 2.15629 -0.009213 -0.030769 0.016108 19.08476 4.01541 6.89176 0.009213 -0.030769 -0.016108 9.17595 3.93711 6.99411 0.009213 0.030769 -0.016108 9.72817 3.93711 2.25864 -0.009213 0.030769 0.016108 21.28438 5.25933 4.67615 -0.000431 -0.010898 0.020468 17.43736 5.25933 4.37190 0.000431 -0.010898 -0.020468 7.52855 2.69319 4.47425 0.000431 0.010898 -0.020468 11.37557 2.69319 4.77850 -0.000431 0.010898 0.020468 16.99370 2.73974 9.19762 -0.072126 -0.070612 0.021498 21.72804 2.73974 -0.14957 0.072126 -0.070612 -0.021498 11.81923 5.21278 -0.04722 0.072126 0.070612 -0.021498 7.08489 5.21278 9.29997 -0.072126 0.070612 0.021498 3.90303 0.00000 2.38782 0.016719 0.000000 0.055717 15.00109 0.00000 6.86493 -0.016719 0.000000 -0.055717 2.11558 0.00000 5.50854 0.020044 0.000000 0.015318 16.78854 0.00000 3.74421 -0.020044 0.000000 -0.015318 23.37700 6.16907 1.08694 0.000110 -0.001284 0.005426 15.34475 6.16907 7.96111 -0.000110 -0.001284 -0.005426 5.43594 1.78345 8.06346 -0.000110 0.001284 -0.005426 13.46819 1.78345 1.18929 0.000110 0.001284 0.005426 20.37464 3.87410 8.45559 -0.055848 0.095630 -0.018971 18.34710 3.87410 0.59245 0.055848 0.095630 0.018971 8.43829 4.07843 0.69481 0.055848 -0.095630 0.018971 10.46583 4.07843 8.55794 -0.055848 -0.095630 -0.018971 20.91041 4.14436 3.77895 -0.021976 -0.001556 -0.041862 17.81133 4.14436 5.26909 0.021976 -0.001556 0.041862 7.90252 3.80817 5.37144 0.021976 0.001556 0.041862 11.00160 3.80817 3.88130 -0.021976 0.001556 -0.041862 20.66463 5.07186 6.00077 -0.000002 0.059768 -0.024796 18.05711 5.07186 3.04727 0.000002 0.059768 0.024796 8.14830 2.88067 3.14962 0.000002 -0.059768 0.024796 10.75582 2.88067 6.10312 -0.000002 -0.059768 -0.024796 20.85451 6.56243 4.06135 -0.047905 -0.036162 0.023210 17.86723 6.56243 4.98670 0.047905 -0.036162 -0.023210 7.95842 1.39009 5.08905 0.047905 0.036162 -0.023210 10.94570 1.39009 4.16370 -0.047905 0.036162 0.023210 20.27419 1.46186 8.70476 0.022874 -0.083021 -0.004669 18.44755 1.46186 0.34328 -0.022874 -0.083021 0.004669 8.53874 6.49067 0.44563 -0.022874 0.083021 0.004669 10.36538 6.49067 8.80712 0.022874 0.083021 -0.004669 21.18822 2.92693 1.22208 -0.032092 0.026755 0.128377 17.53352 2.92693 7.82597 0.032092 0.026755 -0.128377 7.62471 5.02559 7.92832 0.032092 -0.026755 -0.128377 11.27941 5.02559 1.32443 -0.032092 -0.026755 0.128377 22.76826 5.33774 4.82790 -0.040433 -0.032057 -0.043516 15.95348 5.33774 4.22015 0.040433 -0.032057 0.043516 6.04467 2.61479 4.32250 0.040433 0.032057 0.043516 12.85945 2.61479 4.93025 -0.040433 0.032057 -0.043516 3.37742 2.65737 0.07440 0.040828 -0.015503 -0.000460 15.52670 2.65737 9.17835 -0.040828 -0.015503 0.000460 25.43551 5.29516 9.07600 -0.040828 0.015503 0.000460 13.28623 5.29516 -0.02795 0.040828 0.015503 -0.000460 0.80733 0.00000 1.88423 0.073481 0.000000 0.129618 18.09680 0.00000 7.36852 -0.073481 0.000000 -0.129618 9.97405 0.00000 6.58211 -0.001533 0.000000 0.047048 8.93008 0.00000 2.67064 0.001533 0.000000 -0.047048 3.57237 2.67857 5.98599 0.050967 0.047256 0.078583 15.33176 2.67857 3.26676 -0.050967 0.047256 -0.078583 25.24057 5.27396 3.16441 -0.050967 -0.047256 -0.078583 13.48118 5.27396 5.88363 0.050967 -0.047256 0.078583 20.37391 5.80857 1.42487 -0.012108 0.015604 -0.013786 18.34784 5.80857 7.62317 0.012108 0.015604 0.013786 8.43903 2.14395 7.72552 0.012108 -0.015604 0.013786 10.46510 2.14395 1.52723 -0.012108 -0.015604 -0.013786 19.64590 2.16951 6.10676 0.063823 0.002900 0.031970 19.07585 2.16951 2.94129 -0.063823 0.002900 -0.031970 9.16704 5.78301 3.04364 -0.063823 -0.002900 -0.031970 9.73709 5.78301 6.20911 0.063823 -0.002900 0.031970 3.59256 3.00203 3.10863 0.027238 -0.017335 0.009366 15.31157 3.00203 6.14412 -0.027238 -0.017335 -0.009366 25.22038 4.95049 6.04177 -0.027238 0.017335 -0.009366 13.50137 4.95049 3.00627 0.027238 0.017335 0.009366 12.21741 0.00000 7.95063 -0.005890 0.000000 0.057967 6.68671 0.00000 1.30212 0.005890 0.000000 -0.057967 1.78479 0.00000 2.03201 -0.105683 0.000000 -0.002896 17.11934 0.00000 7.22074 0.105683 0.000000 0.002896 0.40505 0.00000 2.77042 0.042536 0.000000 -0.017843 18.49908 0.00000 6.48233 -0.042536 0.000000 0.017843 10.86146 0.00000 7.04081 0.033210 0.000000 -0.060671 8.04266 0.00000 2.21193 -0.033210 0.000000 0.060671 9.32820 0.00000 7.30821 0.028970 0.000000 0.005214 9.57593 0.00000 1.94454 -0.028970 0.000000 -0.005214 4.17634 2.36617 6.73140 -0.028435 0.015120 -0.026105 14.72779 2.36617 2.52135 0.028435 0.015120 0.026105 24.63660 5.58636 2.41900 0.028435 -0.015120 0.026105 14.08515 5.58636 6.62905 -0.028435 -0.015120 -0.026105 3.04295 1.88749 5.70929 -0.049933 -0.009460 0.000385 15.86117 1.88749 3.54346 0.049933 -0.009460 -0.000385 25.76998 6.06504 3.44111 0.049933 0.009460 -0.000385 12.95176 6.06504 5.60694 -0.049933 0.009460 0.000385 21.16155 5.69956 0.84632 0.032914 0.006056 0.041396 17.56019 5.69956 8.20172 -0.032914 0.006056 -0.041396 7.65138 2.25297 8.30407 -0.032914 -0.006056 -0.041396 11.25274 2.25297 0.94868 0.032914 -0.006056 0.041396 20.73394 6.22965 2.24502 -0.068801 -0.003838 -0.057462 17.98780 6.22965 6.80302 0.068801 -0.003838 0.057462 8.07899 1.72288 6.90538 0.068801 0.003838 0.057462 10.82513 1.72288 2.34737 -0.068801 0.003838 -0.057462 20.29729 2.05454 5.39034 0.072605 0.019395 -0.020509 18.42446 2.05454 3.65770 -0.072605 0.019395 0.020509 8.51565 5.89799 3.76006 -0.072605 -0.019395 0.020509 10.38848 5.89799 5.49269 0.072605 -0.019395 -0.020509 19.99700 1.68624 6.89637 -0.002202 0.003820 -0.039211 18.72474 1.68624 2.15168 0.002202 0.003820 0.039211 8.81594 6.26629 2.25403 0.002202 -0.003820 0.039211 10.08819 6.26629 6.99872 -0.002202 -0.003820 -0.039211 3.68425 2.02440 2.98750 -0.003656 0.001883 0.033892 15.21987 2.02440 6.26525 0.003656 0.001883 -0.033892 25.12868 5.92813 6.16289 0.003656 -0.001883 -0.033892 13.59306 5.92813 2.88515 -0.003656 -0.001883 0.033892 22.55120 3.21504 2.46820 0.006410 0.015715 -0.009755 16.17055 3.21504 6.57984 -0.006410 0.015715 0.009755 6.26174 4.73748 6.68219 -0.006410 -0.015715 0.009755 12.64239 4.73748 2.57056 0.006410 -0.015715 -0.009755 13.16576 0.00000 7.65603 -0.042734 0.000000 -0.029894 5.73837 0.00000 1.59671 0.042734 0.000000 0.029894 12.21658 0.00000 8.93524 -0.043488 0.000000 -0.117991 6.68755 0.00000 0.31750 0.043488 0.000000 0.117991 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9947942237 eV energy without entropy= -688.9947942237 energy(sigma->0) = -688.99479422 d Force = 0.1123333E-01[ 0.870E-02, 0.138E-01] d Energy = 0.1120194E-01 0.314E-04 d Force = 0.1101702E+01[ 0.110E+01, 0.110E+01] d Ewald = 0.1632770E+01-0.531E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011202 1 .order -0.011187 -0.013738 -0.008636 (g-gl).g = 0.596E-01 g.g = 0.613E-01 gl.gl = 0.421E-01 g(Force) = 0.602E-01 g(Stress)= 0.104E-02 ortho =-0.267E-03 gamma = 1.41513 trial = 0.22557 opt step = 0.60736 (harmonic = 0.60736) maximal distance =0.03223469 next E = -689.002088 (d E = -0.01850) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2382170E-02 (-0.7675558E+00) number of electron 560.0000005 magnetization augmentation part 35.1190483 magnetization free energy = -0.676280219148E+03 energy without entropy= -0.676280219148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1373063E-01 (-0.1643636E-01) number of electron 560.0000005 magnetization augmentation part 35.1176628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9929 0.9929 free energy = -0.676293949780E+03 energy without entropy= -0.676293949780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.9256382E-03 (-0.3061666E-03) number of electron 560.0000005 magnetization augmentation part 35.1163543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4912 1.0623 1.9202 free energy = -0.676293024142E+03 energy without entropy= -0.676293024142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9581141E-04 (-0.2330932E-03) number of electron 560.0000005 magnetization augmentation part 35.1168821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 2.2398 0.9591 0.9591 free energy = -0.676292928330E+03 energy without entropy= -0.676292928330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1480150E-04 (-0.3614793E-04) number of electron 560.0000005 magnetization augmentation part 35.1168800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 2.4271 0.8234 1.0830 1.0830 free energy = -0.676292943132E+03 energy without entropy= -0.676292943132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2795568E-06 (-0.1059336E-04) number of electron 560.0000005 magnetization augmentation part 35.1167494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 2.4654 1.0887 1.0887 0.9066 0.9066 free energy = -0.676292943411E+03 energy without entropy= -0.676292943411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3525885E-05 (-0.7823799E-06) number of electron 560.0000005 magnetization augmentation part 35.1167494 magnetization free energy = -0.676292939886E+03 energy without entropy= -0.676292939886E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3112 2 -35.3112 3 -34.9975 4 -34.9975 5 -34.8452 6 -34.8452 7 -34.8452 8 -34.8452 9 -38.8917 10 -38.9627 11 -38.8630 12 -38.8630 13 -38.8705 14 -38.8705 15 -38.8705 16 -38.8705 17 -94.9864 18 -94.9864 19 -94.9864 20 -94.9864 21 -94.7554 22 -94.7554 23 -94.7554 24 -94.7554 25 -93.7364 26 -93.7364 27 -93.2422 28 -93.2422 29 -93.0452 30 -93.0452 31 -93.0452 32 -93.0452 33 -74.3297 34 -74.3297 35 -74.3297 36 -74.3297 37 -74.5048 38 -74.5048 39 -74.5048 40 -74.5048 41 -74.4803 42 -74.4803 43 -74.4803 44 -74.4803 45 -74.6490 46 -74.6490 47 -74.6490 48 -74.6490 49 -74.5295 50 -74.5296 51 -74.5295 52 -74.5296 53 -74.3922 54 -74.3922 55 -74.3922 56 -74.3922 57 -74.5869 58 -74.5869 59 -74.5869 60 -74.5869 61 -74.0947 62 -74.0948 63 -74.0947 64 -74.0948 65 -74.9787 66 -74.9787 67 -74.6045 68 -74.6045 69 -74.9134 70 -74.9134 71 -74.9134 72 -74.9134 73 -74.8691 74 -74.8691 75 -74.8691 76 -74.8691 77 -75.1103 78 -75.1103 79 -75.1103 80 -75.1103 81 -74.9609 82 -74.9609 83 -74.9609 84 -74.9609 85 -74.7684 86 -74.7684 87 -38.4199 88 -38.4199 89 -38.8289 90 -38.8289 91 -37.7645 92 -37.7645 93 -38.6866 94 -38.6866 95 -38.0355 96 -38.0356 97 -38.0355 98 -38.0356 99 -38.3752 100 -38.3752 101 -38.3752 102 -38.3752 103 -38.3724 104 -38.3724 105 -38.3724 106 -38.3724 107 -38.4267 108 -38.4267 109 -38.4267 110 -38.4267 111 -38.8521 112 -38.8521 113 -38.8521 114 -38.8521 115 -38.5284 116 -38.5284 117 -38.5284 118 -38.5284 119 -38.4865 120 -38.4864 121 -38.4865 122 -38.4864 123 -38.2781 124 -38.2780 125 -38.2781 126 -38.2780 127 -38.2898 128 -38.2898 129 -38.3997 130 -38.3997 E-fermi : -0.0503 XC(G=0): -8.6665 alpha+bet : -7.9117 Fermi energy: -0.0503175289 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0344 2.00000 2 -28.0344 2.00000 3 -27.7353 2.00000 4 -27.7353 2.00000 5 -27.5820 2.00000 6 -27.5819 2.00000 7 -27.5737 2.00000 8 -27.5736 2.00000 9 -23.4436 2.00000 10 -23.4333 2.00000 11 -23.3860 2.00000 12 -23.3818 2.00000 13 -23.2014 2.00000 14 -23.1960 2.00000 15 -23.1350 2.00000 16 -23.1303 2.00000 17 -19.9053 2.00000 18 -19.8631 2.00000 19 -19.8428 2.00000 20 -19.8042 2.00000 21 -19.7577 2.00000 22 -19.7310 2.00000 23 -19.7252 2.00000 24 -19.7240 2.00000 25 -19.6611 2.00000 26 -19.6509 2.00000 27 -19.6382 2.00000 28 -19.6329 2.00000 29 -19.6175 2.00000 30 -19.5896 2.00000 31 -19.5311 2.00000 32 -19.5285 2.00000 33 -19.5144 2.00000 34 -19.5133 2.00000 35 -19.4783 2.00000 36 -19.4720 2.00000 37 -19.2850 2.00000 38 -19.2484 2.00000 39 -19.2169 2.00000 40 -19.2077 2.00000 41 -19.1977 2.00000 42 -19.1955 2.00000 43 -19.1819 2.00000 44 -19.1767 2.00000 45 -19.1669 2.00000 46 -19.1350 2.00000 47 -19.0936 2.00000 48 -19.0844 2.00000 49 -19.0570 2.00000 50 -19.0338 2.00000 51 -19.0292 2.00000 52 -18.9944 2.00000 53 -18.9915 2.00000 54 -18.9830 2.00000 55 -18.9339 2.00000 56 -18.9239 2.00000 57 -18.9183 2.00000 58 -18.9132 2.00000 59 -18.9112 2.00000 60 -18.8940 2.00000 61 -18.8503 2.00000 62 -18.8276 2.00000 63 -13.4079 2.00000 64 -13.4063 2.00000 65 -12.8475 2.00000 66 -12.8425 2.00000 67 -12.7948 2.00000 68 -12.7935 2.00000 69 -12.6755 2.00000 70 -12.6708 2.00000 71 -11.5503 2.00000 72 -11.5500 2.00000 73 -11.5406 2.00000 74 -11.5388 2.00000 75 -11.5050 2.00000 76 -11.5050 2.00000 77 -11.2629 2.00000 78 -11.2617 2.00000 79 -11.2407 2.00000 80 -11.2364 2.00000 81 -11.2280 2.00000 82 -11.2274 2.00000 83 -11.1745 2.00000 84 -11.1666 2.00000 85 -11.1328 2.00000 86 -11.1268 2.00000 87 -11.1017 2.00000 88 -11.0974 2.00000 89 -11.0773 2.00000 90 -11.0728 2.00000 91 -11.0720 2.00000 92 -11.0692 2.00000 93 -11.0533 2.00000 94 -11.0525 2.00000 95 -9.4600 2.00000 96 -9.2928 2.00000 97 -9.2780 2.00000 98 -9.1399 2.00000 99 -9.0896 2.00000 100 -8.8991 2.00000 101 -8.8738 2.00000 102 -8.7208 2.00000 103 -7.9815 2.00000 104 -7.8132 2.00000 105 -7.7940 2.00000 106 -7.6992 2.00000 107 -7.6661 2.00000 108 -7.6585 2.00000 109 -7.6091 2.00000 110 -7.5756 2.00000 111 -7.5180 2.00000 112 -7.4742 2.00000 113 -7.4734 2.00000 114 -7.4634 2.00000 115 -7.4391 2.00000 116 -7.3748 2.00000 117 -7.3667 2.00000 118 -7.3664 2.00000 119 -7.3490 2.00000 120 -7.3278 2.00000 121 -7.2882 2.00000 122 -7.2829 2.00000 123 -7.2062 2.00000 124 -7.1064 2.00000 125 -7.0384 2.00000 126 -7.0220 2.00000 127 -6.9855 2.00000 128 -6.8773 2.00000 129 -6.7945 2.00000 130 -6.7755 2.00000 131 -6.6626 2.00000 132 -6.6558 2.00000 133 -6.6516 2.00000 134 -6.6009 2.00000 135 -6.5839 2.00000 136 -6.4766 2.00000 137 -6.4178 2.00000 138 -6.3986 2.00000 139 -6.3449 2.00000 140 -6.2667 2.00000 141 -6.2609 2.00000 142 -6.2400 2.00000 143 -6.1104 2.00000 144 -6.0999 2.00000 145 -5.9954 2.00000 146 -5.9886 2.00000 147 -5.7926 2.00000 148 -5.7503 2.00000 149 -5.3204 2.00000 150 -5.2878 2.00000 151 -5.0960 2.00000 152 -5.0443 2.00000 153 -4.9372 2.00000 154 -4.9074 2.00000 155 -4.8810 2.00000 156 -4.8088 2.00000 157 -4.7977 2.00000 158 -4.6660 2.00000 159 -4.5281 2.00000 160 -4.5173 2.00000 161 -4.5100 2.00000 162 -4.4613 2.00000 163 -4.3822 2.00000 164 -4.3698 2.00000 165 -4.3440 2.00000 166 -4.3074 2.00000 167 -4.1968 2.00000 168 -4.1903 2.00000 169 -3.7705 2.00000 170 -3.7555 2.00000 171 -3.7376 2.00000 172 -3.6587 2.00000 173 -3.6344 2.00000 174 -3.6138 2.00000 175 -3.5557 2.00000 176 -3.5137 2.00000 177 -3.4837 2.00000 178 -3.4713 2.00000 179 -3.4298 2.00000 180 -3.3643 2.00000 181 -3.3118 2.00000 182 -3.3017 2.00000 183 -3.3011 2.00000 184 -3.2689 2.00000 185 -3.2127 2.00000 186 -3.2044 2.00000 187 -3.1792 2.00000 188 -3.1627 2.00000 189 -3.1496 2.00000 190 -3.1206 2.00000 191 -3.0583 2.00000 192 -3.0087 2.00000 193 -2.9830 2.00000 194 -2.9548 2.00000 195 -2.9360 2.00000 196 -2.8849 2.00000 197 -2.8537 2.00000 198 -2.8450 2.00000 199 -2.8400 2.00000 200 -2.7946 2.00000 201 -2.7935 2.00000 202 -2.7010 2.00000 203 -2.6526 2.00000 204 -2.6426 2.00000 205 -2.5987 2.00000 206 -2.5885 2.00000 207 -2.5611 2.00000 208 -2.5340 2.00000 209 -2.4316 2.00000 210 -2.4178 2.00000 211 -2.3009 2.00000 212 -2.2691 2.00000 213 -2.2512 2.00000 214 -2.2379 2.00000 215 -2.1808 2.00000 216 -2.1772 2.00000 217 -2.1677 2.00000 218 -2.1298 2.00000 219 -2.0847 2.00000 220 -2.0292 2.00000 221 -1.9871 2.00000 222 -1.9082 2.00000 223 -1.8868 2.00000 224 -1.8577 2.00000 225 -1.7605 2.00000 226 -1.7595 2.00000 227 -1.7301 2.00000 228 -1.6864 2.00000 229 -1.5666 2.00000 230 -1.5582 2.00000 231 -1.5277 2.00000 232 -1.5170 2.00000 233 -1.4881 2.00000 234 -1.4851 2.00000 235 -1.3761 2.00000 236 -1.3416 2.00000 237 -1.2841 2.00000 238 -1.2774 2.00000 239 -1.2131 2.00000 240 -1.2013 2.00000 241 -1.1979 2.00000 242 -1.1805 2.00000 243 -1.1655 2.00000 244 -1.1532 2.00000 245 -1.1442 2.00000 246 -1.0989 2.00000 247 -1.0989 2.00000 248 -1.0602 2.00000 249 -1.0551 2.00000 250 -1.0463 2.00000 251 -1.0326 2.00000 252 -1.0057 2.00000 253 -0.9599 2.00000 254 -0.9571 2.00000 255 -0.9515 2.00000 256 -0.9441 2.00000 257 -0.9339 2.00000 258 -0.9146 2.00000 259 -0.9018 2.00000 260 -0.8809 2.00000 261 -0.8768 2.00000 262 -0.8522 2.00000 263 -0.8251 2.00000 264 -0.8196 2.00000 265 -0.8036 2.00000 266 -0.7841 2.00000 267 -0.7596 2.00000 268 -0.7446 2.00000 269 -0.7426 2.00000 270 -0.7296 2.00000 271 -0.6818 2.00000 272 -0.6572 2.00000 273 -0.6418 2.00000 274 -0.6364 2.00000 275 -0.6015 2.00000 276 -0.5980 2.00000 277 -0.5779 2.00000 278 -0.5432 2.00000 279 -0.3134 2.00000 280 -0.3094 2.00000 281 4.6751 0.00000 282 5.8137 0.00000 283 6.0481 0.00000 284 6.3263 0.00000 285 6.4738 0.00000 286 6.5959 0.00000 287 6.6776 0.00000 288 6.6926 0.00000 289 6.8659 0.00000 290 6.9565 0.00000 291 7.0586 0.00000 292 7.0918 0.00000 293 7.1206 0.00000 294 7.2336 0.00000 295 7.2695 0.00000 296 7.2913 0.00000 297 7.3538 0.00000 298 7.4652 0.00000 299 7.5271 0.00000 300 7.6230 0.00000 301 7.6646 0.00000 302 7.6669 0.00000 303 7.7198 0.00000 304 7.7630 0.00000 305 7.7856 0.00000 306 7.8540 0.00000 307 7.8852 0.00000 308 7.9004 0.00000 309 7.9345 0.00000 310 7.9997 0.00000 311 8.0254 0.00000 312 8.0486 0.00000 313 8.0693 0.00000 314 8.0990 0.00000 315 8.1399 0.00000 316 8.1416 0.00000 317 8.1736 0.00000 318 8.1998 0.00000 319 8.2084 0.00000 320 8.2501 0.00000 321 8.2556 0.00000 322 8.3211 0.00000 323 8.3250 0.00000 324 8.4071 0.00000 325 8.4354 0.00000 326 8.4360 0.00000 327 8.4892 0.00000 328 8.5263 0.00000 329 8.5762 0.00000 330 8.6245 0.00000 331 8.6248 0.00000 332 8.6476 0.00000 333 8.6566 0.00000 334 8.6978 0.00000 335 8.7209 0.00000 336 8.7530 0.00000 337 8.8009 0.00000 338 8.8260 0.00000 339 8.8664 0.00000 340 8.8758 0.00000 341 8.9016 0.00000 342 8.9595 0.00000 343 8.9789 0.00000 344 9.0066 0.00000 345 9.0285 0.00000 346 9.0454 0.00000 347 9.0847 0.00000 348 9.1027 0.00000 349 9.1361 0.00000 350 9.1711 0.00000 351 9.2051 0.00000 352 9.2767 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0344 2.00000 2 -28.0344 2.00000 3 -27.7353 2.00000 4 -27.7353 2.00000 5 -27.5820 2.00000 6 -27.5820 2.00000 7 -27.5737 2.00000 8 -27.5737 2.00000 9 -23.4428 2.00000 10 -23.4342 2.00000 11 -23.3868 2.00000 12 -23.3809 2.00000 13 -23.2019 2.00000 14 -23.1955 2.00000 15 -23.1343 2.00000 16 -23.1309 2.00000 17 -19.9052 2.00000 18 -19.8620 2.00000 19 -19.8431 2.00000 20 -19.8073 2.00000 21 -19.7506 2.00000 22 -19.7378 2.00000 23 -19.7263 2.00000 24 -19.7183 2.00000 25 -19.6622 2.00000 26 -19.6570 2.00000 27 -19.6365 2.00000 28 -19.6359 2.00000 29 -19.6148 2.00000 30 -19.5865 2.00000 31 -19.5313 2.00000 32 -19.5275 2.00000 33 -19.5146 2.00000 34 -19.5139 2.00000 35 -19.4752 2.00000 36 -19.4749 2.00000 37 -19.2826 2.00000 38 -19.2506 2.00000 39 -19.2181 2.00000 40 -19.2041 2.00000 41 -19.2001 2.00000 42 -19.1991 2.00000 43 -19.1841 2.00000 44 -19.1759 2.00000 45 -19.1691 2.00000 46 -19.1333 2.00000 47 -19.0908 2.00000 48 -19.0717 2.00000 49 -19.0616 2.00000 50 -19.0405 2.00000 51 -19.0281 2.00000 52 -18.9963 2.00000 53 -18.9913 2.00000 54 -18.9827 2.00000 55 -18.9347 2.00000 56 -18.9231 2.00000 57 -18.9173 2.00000 58 -18.9145 2.00000 59 -18.9102 2.00000 60 -18.8939 2.00000 61 -18.8501 2.00000 62 -18.8280 2.00000 63 -13.4071 2.00000 64 -13.4071 2.00000 65 -12.8455 2.00000 66 -12.8446 2.00000 67 -12.7945 2.00000 68 -12.7939 2.00000 69 -12.6732 2.00000 70 -12.6728 2.00000 71 -11.5504 2.00000 72 -11.5501 2.00000 73 -11.5400 2.00000 74 -11.5393 2.00000 75 -11.5051 2.00000 76 -11.5049 2.00000 77 -11.2623 2.00000 78 -11.2622 2.00000 79 -11.2395 2.00000 80 -11.2390 2.00000 81 -11.2276 2.00000 82 -11.2270 2.00000 83 -11.1707 2.00000 84 -11.1705 2.00000 85 -11.1297 2.00000 86 -11.1296 2.00000 87 -11.0995 2.00000 88 -11.0995 2.00000 89 -11.0758 2.00000 90 -11.0756 2.00000 91 -11.0701 2.00000 92 -11.0700 2.00000 93 -11.0530 2.00000 94 -11.0529 2.00000 95 -9.4454 2.00000 96 -9.3383 2.00000 97 -9.2550 2.00000 98 -9.1403 2.00000 99 -9.0483 2.00000 100 -8.9669 2.00000 101 -8.8236 2.00000 102 -8.7385 2.00000 103 -7.9676 2.00000 104 -7.8499 2.00000 105 -7.7946 2.00000 106 -7.6714 2.00000 107 -7.6706 2.00000 108 -7.6476 2.00000 109 -7.5990 2.00000 110 -7.5955 2.00000 111 -7.5050 2.00000 112 -7.4893 2.00000 113 -7.4563 2.00000 114 -7.4432 2.00000 115 -7.4216 2.00000 116 -7.4124 2.00000 117 -7.3764 2.00000 118 -7.3604 2.00000 119 -7.3478 2.00000 120 -7.3474 2.00000 121 -7.2789 2.00000 122 -7.2649 2.00000 123 -7.1860 2.00000 124 -7.1135 2.00000 125 -7.0482 2.00000 126 -7.0266 2.00000 127 -7.0001 2.00000 128 -6.9486 2.00000 129 -6.7521 2.00000 130 -6.7361 2.00000 131 -6.7013 2.00000 132 -6.6603 2.00000 133 -6.6250 2.00000 134 -6.6063 2.00000 135 -6.5465 2.00000 136 -6.4717 2.00000 137 -6.4484 2.00000 138 -6.4194 2.00000 139 -6.3243 2.00000 140 -6.2697 2.00000 141 -6.2556 2.00000 142 -6.2508 2.00000 143 -6.1052 2.00000 144 -6.1027 2.00000 145 -5.9965 2.00000 146 -5.9847 2.00000 147 -5.7809 2.00000 148 -5.7617 2.00000 149 -5.3090 2.00000 150 -5.2963 2.00000 151 -5.1144 2.00000 152 -5.0398 2.00000 153 -4.9471 2.00000 154 -4.8906 2.00000 155 -4.8579 2.00000 156 -4.8273 2.00000 157 -4.7455 2.00000 158 -4.7189 2.00000 159 -4.5397 2.00000 160 -4.5267 2.00000 161 -4.4581 2.00000 162 -4.4477 2.00000 163 -4.3920 2.00000 164 -4.3830 2.00000 165 -4.3395 2.00000 166 -4.3327 2.00000 167 -4.2050 2.00000 168 -4.1887 2.00000 169 -3.7787 2.00000 170 -3.7726 2.00000 171 -3.7117 2.00000 172 -3.6609 2.00000 173 -3.6425 2.00000 174 -3.5880 2.00000 175 -3.5728 2.00000 176 -3.5354 2.00000 177 -3.4936 2.00000 178 -3.4651 2.00000 179 -3.4005 2.00000 180 -3.3989 2.00000 181 -3.3162 2.00000 182 -3.2998 2.00000 183 -3.2751 2.00000 184 -3.2551 2.00000 185 -3.2111 2.00000 186 -3.1916 2.00000 187 -3.1870 2.00000 188 -3.1751 2.00000 189 -3.1455 2.00000 190 -3.1192 2.00000 191 -3.0667 2.00000 192 -2.9865 2.00000 193 -2.9843 2.00000 194 -2.9398 2.00000 195 -2.9283 2.00000 196 -2.9112 2.00000 197 -2.8969 2.00000 198 -2.8786 2.00000 199 -2.8169 2.00000 200 -2.7884 2.00000 201 -2.7277 2.00000 202 -2.7220 2.00000 203 -2.6502 2.00000 204 -2.6339 2.00000 205 -2.6003 2.00000 206 -2.5923 2.00000 207 -2.5496 2.00000 208 -2.5350 2.00000 209 -2.4433 2.00000 210 -2.4129 2.00000 211 -2.2917 2.00000 212 -2.2900 2.00000 213 -2.2227 2.00000 214 -2.2216 2.00000 215 -2.1993 2.00000 216 -2.1819 2.00000 217 -2.1660 2.00000 218 -2.1375 2.00000 219 -2.0982 2.00000 220 -2.0622 2.00000 221 -1.9331 2.00000 222 -1.9007 2.00000 223 -1.8942 2.00000 224 -1.8720 2.00000 225 -1.7648 2.00000 226 -1.7640 2.00000 227 -1.7217 2.00000 228 -1.7073 2.00000 229 -1.5600 2.00000 230 -1.5593 2.00000 231 -1.5219 2.00000 232 -1.5144 2.00000 233 -1.4993 2.00000 234 -1.4507 2.00000 235 -1.3684 2.00000 236 -1.3631 2.00000 237 -1.2934 2.00000 238 -1.2542 2.00000 239 -1.2172 2.00000 240 -1.2008 2.00000 241 -1.2001 2.00000 242 -1.1819 2.00000 243 -1.1597 2.00000 244 -1.1472 2.00000 245 -1.1410 2.00000 246 -1.1121 2.00000 247 -1.1043 2.00000 248 -1.0954 2.00000 249 -1.0339 2.00000 250 -1.0271 2.00000 251 -1.0260 2.00000 252 -1.0110 2.00000 253 -0.9900 2.00000 254 -0.9792 2.00000 255 -0.9487 2.00000 256 -0.9435 2.00000 257 -0.9284 2.00000 258 -0.9114 2.00000 259 -0.9000 2.00000 260 -0.8710 2.00000 261 -0.8689 2.00000 262 -0.8368 2.00000 263 -0.8128 2.00000 264 -0.8106 2.00000 265 -0.8083 2.00000 266 -0.7830 2.00000 267 -0.7794 2.00000 268 -0.7517 2.00000 269 -0.7446 2.00000 270 -0.7307 2.00000 271 -0.7070 2.00000 272 -0.6593 2.00000 273 -0.6524 2.00000 274 -0.6357 2.00000 275 -0.5984 2.00000 276 -0.5741 2.00000 277 -0.5667 2.00000 278 -0.5440 2.00000 279 -0.3212 2.00000 280 -0.3158 2.00000 281 5.0530 0.00000 282 5.1760 0.00000 283 6.1297 0.00000 284 6.2234 0.00000 285 6.4981 0.00000 286 6.6578 0.00000 287 6.6887 0.00000 288 6.7161 0.00000 289 6.9236 0.00000 290 6.9791 0.00000 291 7.1477 0.00000 292 7.1722 0.00000 293 7.2676 0.00000 294 7.2712 0.00000 295 7.2978 0.00000 296 7.3144 0.00000 297 7.3843 0.00000 298 7.5081 0.00000 299 7.5363 0.00000 300 7.5837 0.00000 301 7.6376 0.00000 302 7.6563 0.00000 303 7.6925 0.00000 304 7.7414 0.00000 305 7.7520 0.00000 306 7.8240 0.00000 307 7.8859 0.00000 308 7.8990 0.00000 309 7.9015 0.00000 310 7.9421 0.00000 311 7.9569 0.00000 312 8.0055 0.00000 313 8.0375 0.00000 314 8.0801 0.00000 315 8.1143 0.00000 316 8.1247 0.00000 317 8.1489 0.00000 318 8.1903 0.00000 319 8.2390 0.00000 320 8.2437 0.00000 321 8.3057 0.00000 322 8.3582 0.00000 323 8.3602 0.00000 324 8.4116 0.00000 325 8.4292 0.00000 326 8.4766 0.00000 327 8.4884 0.00000 328 8.5049 0.00000 329 8.5309 0.00000 330 8.5491 0.00000 331 8.5820 0.00000 332 8.6316 0.00000 333 8.6385 0.00000 334 8.6745 0.00000 335 8.7046 0.00000 336 8.7444 0.00000 337 8.7794 0.00000 338 8.8303 0.00000 339 8.8680 0.00000 340 8.8765 0.00000 341 8.9384 0.00000 342 8.9501 0.00000 343 8.9703 0.00000 344 8.9994 0.00000 345 9.0063 0.00000 346 9.0575 0.00000 347 9.0897 0.00000 348 9.1579 0.00000 349 9.1762 0.00000 350 9.1873 0.00000 351 9.2201 0.00000 352 9.2278 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0344 2.00000 2 -28.0344 2.00000 3 -27.7353 2.00000 4 -27.7353 2.00000 5 -27.5820 2.00000 6 -27.5819 2.00000 7 -27.5737 2.00000 8 -27.5736 2.00000 9 -23.4420 2.00000 10 -23.4350 2.00000 11 -23.3877 2.00000 12 -23.3801 2.00000 13 -23.2025 2.00000 14 -23.1949 2.00000 15 -23.1338 2.00000 16 -23.1316 2.00000 17 -19.9057 2.00000 18 -19.8631 2.00000 19 -19.8428 2.00000 20 -19.8033 2.00000 21 -19.7397 2.00000 22 -19.7389 2.00000 23 -19.7371 2.00000 24 -19.7236 2.00000 25 -19.6618 2.00000 26 -19.6587 2.00000 27 -19.6376 2.00000 28 -19.6272 2.00000 29 -19.6173 2.00000 30 -19.5886 2.00000 31 -19.5308 2.00000 32 -19.5266 2.00000 33 -19.5162 2.00000 34 -19.5129 2.00000 35 -19.4758 2.00000 36 -19.4744 2.00000 37 -19.2790 2.00000 38 -19.2528 2.00000 39 -19.2212 2.00000 40 -19.2044 2.00000 41 -19.2023 2.00000 42 -19.1943 2.00000 43 -19.1911 2.00000 44 -19.1739 2.00000 45 -19.1710 2.00000 46 -19.1314 2.00000 47 -19.0764 2.00000 48 -19.0690 2.00000 49 -19.0636 2.00000 50 -19.0508 2.00000 51 -19.0309 2.00000 52 -18.9955 2.00000 53 -18.9915 2.00000 54 -18.9819 2.00000 55 -18.9353 2.00000 56 -18.9221 2.00000 57 -18.9167 2.00000 58 -18.9159 2.00000 59 -18.9094 2.00000 60 -18.8939 2.00000 61 -18.8500 2.00000 62 -18.8283 2.00000 63 -13.4078 2.00000 64 -13.4064 2.00000 65 -12.8481 2.00000 66 -12.8420 2.00000 67 -12.7946 2.00000 68 -12.7935 2.00000 69 -12.6757 2.00000 70 -12.6703 2.00000 71 -11.5508 2.00000 72 -11.5498 2.00000 73 -11.5398 2.00000 74 -11.5395 2.00000 75 -11.5051 2.00000 76 -11.5049 2.00000 77 -11.2628 2.00000 78 -11.2618 2.00000 79 -11.2402 2.00000 80 -11.2374 2.00000 81 -11.2283 2.00000 82 -11.2275 2.00000 83 -11.1751 2.00000 84 -11.1658 2.00000 85 -11.1321 2.00000 86 -11.1281 2.00000 87 -11.1020 2.00000 88 -11.0971 2.00000 89 -11.0776 2.00000 90 -11.0723 2.00000 91 -11.0716 2.00000 92 -11.0697 2.00000 93 -11.0531 2.00000 94 -11.0528 2.00000 95 -9.4657 2.00000 96 -9.2800 2.00000 97 -9.2615 2.00000 98 -9.1142 2.00000 99 -9.1136 2.00000 100 -8.9340 2.00000 101 -8.9082 2.00000 102 -8.6725 2.00000 103 -7.9741 2.00000 104 -7.8293 2.00000 105 -7.8021 2.00000 106 -7.7115 2.00000 107 -7.6562 2.00000 108 -7.6483 2.00000 109 -7.6329 2.00000 110 -7.5509 2.00000 111 -7.4992 2.00000 112 -7.4775 2.00000 113 -7.4666 2.00000 114 -7.4276 2.00000 115 -7.4209 2.00000 116 -7.4118 2.00000 117 -7.3877 2.00000 118 -7.3680 2.00000 119 -7.3439 2.00000 120 -7.3427 2.00000 121 -7.2773 2.00000 122 -7.2621 2.00000 123 -7.2170 2.00000 124 -7.1161 2.00000 125 -7.0339 2.00000 126 -7.0241 2.00000 127 -7.0035 2.00000 128 -6.8999 2.00000 129 -6.8065 2.00000 130 -6.7876 2.00000 131 -6.6586 2.00000 132 -6.6534 2.00000 133 -6.6054 2.00000 134 -6.5934 2.00000 135 -6.5581 2.00000 136 -6.4864 2.00000 137 -6.4457 2.00000 138 -6.4258 2.00000 139 -6.3322 2.00000 140 -6.2587 2.00000 141 -6.2516 2.00000 142 -6.2465 2.00000 143 -6.1155 2.00000 144 -6.0958 2.00000 145 -6.0083 2.00000 146 -5.9693 2.00000 147 -5.7744 2.00000 148 -5.7701 2.00000 149 -5.3374 2.00000 150 -5.2516 2.00000 151 -5.1326 2.00000 152 -5.0355 2.00000 153 -4.9538 2.00000 154 -4.9025 2.00000 155 -4.8615 2.00000 156 -4.8021 2.00000 157 -4.7594 2.00000 158 -4.6840 2.00000 159 -4.5799 2.00000 160 -4.5209 2.00000 161 -4.4915 2.00000 162 -4.3940 2.00000 163 -4.3767 2.00000 164 -4.3716 2.00000 165 -4.3657 2.00000 166 -4.3497 2.00000 167 -4.2104 2.00000 168 -4.1868 2.00000 169 -3.7947 2.00000 170 -3.7449 2.00000 171 -3.7377 2.00000 172 -3.6716 2.00000 173 -3.6295 2.00000 174 -3.6058 2.00000 175 -3.5266 2.00000 176 -3.5251 2.00000 177 -3.5134 2.00000 178 -3.4479 2.00000 179 -3.4142 2.00000 180 -3.4032 2.00000 181 -3.3440 2.00000 182 -3.2918 2.00000 183 -3.2785 2.00000 184 -3.2547 2.00000 185 -3.2339 2.00000 186 -3.1817 2.00000 187 -3.1768 2.00000 188 -3.1631 2.00000 189 -3.1363 2.00000 190 -3.1145 2.00000 191 -3.0635 2.00000 192 -3.0104 2.00000 193 -2.9759 2.00000 194 -2.9691 2.00000 195 -2.9060 2.00000 196 -2.8946 2.00000 197 -2.8935 2.00000 198 -2.8623 2.00000 199 -2.8037 2.00000 200 -2.7938 2.00000 201 -2.7406 2.00000 202 -2.7068 2.00000 203 -2.6443 2.00000 204 -2.6143 2.00000 205 -2.6085 2.00000 206 -2.5982 2.00000 207 -2.5927 2.00000 208 -2.5192 2.00000 209 -2.4559 2.00000 210 -2.4045 2.00000 211 -2.3160 2.00000 212 -2.2662 2.00000 213 -2.2313 2.00000 214 -2.2061 2.00000 215 -2.2045 2.00000 216 -2.1815 2.00000 217 -2.1775 2.00000 218 -2.1266 2.00000 219 -2.0685 2.00000 220 -2.0254 2.00000 221 -1.9955 2.00000 222 -1.9094 2.00000 223 -1.8949 2.00000 224 -1.8587 2.00000 225 -1.7755 2.00000 226 -1.7577 2.00000 227 -1.7537 2.00000 228 -1.6948 2.00000 229 -1.5633 2.00000 230 -1.5474 2.00000 231 -1.5197 2.00000 232 -1.5054 2.00000 233 -1.5009 2.00000 234 -1.4485 2.00000 235 -1.3674 2.00000 236 -1.3629 2.00000 237 -1.2945 2.00000 238 -1.2523 2.00000 239 -1.2322 2.00000 240 -1.2287 2.00000 241 -1.2173 2.00000 242 -1.1743 2.00000 243 -1.1577 2.00000 244 -1.1446 2.00000 245 -1.1282 2.00000 246 -1.1133 2.00000 247 -1.0656 2.00000 248 -1.0619 2.00000 249 -1.0601 2.00000 250 -1.0452 2.00000 251 -1.0368 2.00000 252 -1.0090 2.00000 253 -0.9925 2.00000 254 -0.9521 2.00000 255 -0.9367 2.00000 256 -0.9355 2.00000 257 -0.9294 2.00000 258 -0.9256 2.00000 259 -0.9135 2.00000 260 -0.8911 2.00000 261 -0.8639 2.00000 262 -0.8433 2.00000 263 -0.8306 2.00000 264 -0.8245 2.00000 265 -0.8192 2.00000 266 -0.7659 2.00000 267 -0.7648 2.00000 268 -0.7494 2.00000 269 -0.7449 2.00000 270 -0.7151 2.00000 271 -0.7062 2.00000 272 -0.6662 2.00000 273 -0.6487 2.00000 274 -0.6405 2.00000 275 -0.6007 2.00000 276 -0.5813 2.00000 277 -0.5701 2.00000 278 -0.5335 2.00000 279 -0.3192 2.00000 280 -0.3127 2.00000 281 5.2521 0.00000 282 5.4156 0.00000 283 5.4355 0.00000 284 6.0013 0.00000 285 6.6356 0.00000 286 6.6483 0.00000 287 6.8527 0.00000 288 6.9540 0.00000 289 7.0160 0.00000 290 7.0628 0.00000 291 7.0723 0.00000 292 7.1649 0.00000 293 7.2829 0.00000 294 7.2957 0.00000 295 7.3676 0.00000 296 7.3683 0.00000 297 7.3733 0.00000 298 7.4438 0.00000 299 7.4477 0.00000 300 7.5385 0.00000 301 7.5779 0.00000 302 7.7419 0.00000 303 7.7517 0.00000 304 7.7906 0.00000 305 7.8192 0.00000 306 7.8214 0.00000 307 7.8526 0.00000 308 7.8680 0.00000 309 7.9221 0.00000 310 7.9496 0.00000 311 7.9798 0.00000 312 7.9919 0.00000 313 8.0467 0.00000 314 8.0621 0.00000 315 8.0840 0.00000 316 8.1233 0.00000 317 8.1248 0.00000 318 8.1286 0.00000 319 8.1363 0.00000 320 8.1883 0.00000 321 8.2581 0.00000 322 8.3283 0.00000 323 8.3915 0.00000 324 8.4125 0.00000 325 8.4385 0.00000 326 8.4830 0.00000 327 8.4896 0.00000 328 8.5129 0.00000 329 8.5187 0.00000 330 8.5846 0.00000 331 8.6356 0.00000 332 8.6470 0.00000 333 8.6769 0.00000 334 8.6965 0.00000 335 8.7121 0.00000 336 8.7676 0.00000 337 8.7766 0.00000 338 8.7985 0.00000 339 8.8353 0.00000 340 8.8601 0.00000 341 8.8839 0.00000 342 8.8861 0.00000 343 8.9183 0.00000 344 8.9833 0.00000 345 9.0215 0.00000 346 9.0502 0.00000 347 9.1007 0.00000 348 9.1113 0.00000 349 9.1421 0.00000 350 9.1468 0.00000 351 9.1862 0.00000 352 9.2136 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0344 2.00000 2 -28.0344 2.00000 3 -27.7353 2.00000 4 -27.7353 2.00000 5 -27.5820 2.00000 6 -27.5819 2.00000 7 -27.5737 2.00000 8 -27.5736 2.00000 9 -23.4432 2.00000 10 -23.4329 2.00000 11 -23.3857 2.00000 12 -23.3816 2.00000 13 -23.2018 2.00000 14 -23.1965 2.00000 15 -23.1351 2.00000 16 -23.1305 2.00000 17 -19.9156 2.00000 18 -19.8648 2.00000 19 -19.8532 2.00000 20 -19.7787 2.00000 21 -19.7489 2.00000 22 -19.7458 2.00000 23 -19.7321 2.00000 24 -19.7113 2.00000 25 -19.6642 2.00000 26 -19.6604 2.00000 27 -19.6543 2.00000 28 -19.6096 2.00000 29 -19.6007 2.00000 30 -19.5970 2.00000 31 -19.5296 2.00000 32 -19.5271 2.00000 33 -19.5162 2.00000 34 -19.5131 2.00000 35 -19.4780 2.00000 36 -19.4739 2.00000 37 -19.2813 2.00000 38 -19.2470 2.00000 39 -19.2161 2.00000 40 -19.2085 2.00000 41 -19.1976 2.00000 42 -19.1955 2.00000 43 -19.1821 2.00000 44 -19.1702 2.00000 45 -19.1662 2.00000 46 -19.1356 2.00000 47 -19.0930 2.00000 48 -19.0899 2.00000 49 -19.0573 2.00000 50 -19.0394 2.00000 51 -19.0239 2.00000 52 -18.9958 2.00000 53 -18.9946 2.00000 54 -18.9862 2.00000 55 -18.9344 2.00000 56 -18.9238 2.00000 57 -18.9194 2.00000 58 -18.9170 2.00000 59 -18.9101 2.00000 60 -18.8917 2.00000 61 -18.8506 2.00000 62 -18.8284 2.00000 63 -13.4098 2.00000 64 -13.4093 2.00000 65 -12.8465 2.00000 66 -12.8410 2.00000 67 -12.7901 2.00000 68 -12.7895 2.00000 69 -12.6762 2.00000 70 -12.6695 2.00000 71 -11.5512 2.00000 72 -11.5505 2.00000 73 -11.5410 2.00000 74 -11.5391 2.00000 75 -11.5090 2.00000 76 -11.5084 2.00000 77 -11.2624 2.00000 78 -11.2615 2.00000 79 -11.2410 2.00000 80 -11.2365 2.00000 81 -11.2280 2.00000 82 -11.2270 2.00000 83 -11.1762 2.00000 84 -11.1675 2.00000 85 -11.1326 2.00000 86 -11.1267 2.00000 87 -11.1017 2.00000 88 -11.0970 2.00000 89 -11.0763 2.00000 90 -11.0722 2.00000 91 -11.0722 2.00000 92 -11.0704 2.00000 93 -11.0532 2.00000 94 -11.0518 2.00000 95 -9.3979 2.00000 96 -9.2201 2.00000 97 -9.2049 2.00000 98 -9.1883 2.00000 99 -9.0240 2.00000 100 -8.9877 2.00000 101 -8.9624 2.00000 102 -8.8086 2.00000 103 -7.9631 2.00000 104 -7.9090 2.00000 105 -7.8436 2.00000 106 -7.6952 2.00000 107 -7.6879 2.00000 108 -7.6539 2.00000 109 -7.5569 2.00000 110 -7.5410 2.00000 111 -7.5176 2.00000 112 -7.4883 2.00000 113 -7.4759 2.00000 114 -7.4641 2.00000 115 -7.4550 2.00000 116 -7.3976 2.00000 117 -7.3945 2.00000 118 -7.3615 2.00000 119 -7.3352 2.00000 120 -7.2860 2.00000 121 -7.2854 2.00000 122 -7.2190 2.00000 123 -7.1902 2.00000 124 -7.1336 2.00000 125 -7.0966 2.00000 126 -6.9774 2.00000 127 -6.9141 2.00000 128 -6.9090 2.00000 129 -6.7778 2.00000 130 -6.7361 2.00000 131 -6.7028 2.00000 132 -6.6589 2.00000 133 -6.6102 2.00000 134 -6.5803 2.00000 135 -6.5615 2.00000 136 -6.4756 2.00000 137 -6.3851 2.00000 138 -6.3737 2.00000 139 -6.3477 2.00000 140 -6.3058 2.00000 141 -6.2981 2.00000 142 -6.1939 2.00000 143 -6.1658 2.00000 144 -6.1413 2.00000 145 -5.9978 2.00000 146 -5.9777 2.00000 147 -5.7824 2.00000 148 -5.7455 2.00000 149 -5.3247 2.00000 150 -5.2603 2.00000 151 -5.0602 2.00000 152 -5.0522 2.00000 153 -4.9411 2.00000 154 -4.9304 2.00000 155 -4.8523 2.00000 156 -4.8252 2.00000 157 -4.7872 2.00000 158 -4.6619 2.00000 159 -4.5468 2.00000 160 -4.4953 2.00000 161 -4.4947 2.00000 162 -4.4443 2.00000 163 -4.4363 2.00000 164 -4.3886 2.00000 165 -4.3412 2.00000 166 -4.3381 2.00000 167 -4.2727 2.00000 168 -4.2475 2.00000 169 -3.7873 2.00000 170 -3.7523 2.00000 171 -3.7476 2.00000 172 -3.6269 2.00000 173 -3.6185 2.00000 174 -3.5555 2.00000 175 -3.4825 2.00000 176 -3.4399 2.00000 177 -3.4148 2.00000 178 -3.3922 2.00000 179 -3.3684 2.00000 180 -3.3422 2.00000 181 -3.3394 2.00000 182 -3.2643 2.00000 183 -3.2536 2.00000 184 -3.2500 2.00000 185 -3.1901 2.00000 186 -3.1895 2.00000 187 -3.1854 2.00000 188 -3.1515 2.00000 189 -3.1513 2.00000 190 -3.1138 2.00000 191 -3.1099 2.00000 192 -3.0964 2.00000 193 -3.0181 2.00000 194 -2.9977 2.00000 195 -2.9756 2.00000 196 -2.9293 2.00000 197 -2.8923 2.00000 198 -2.8807 2.00000 199 -2.8678 2.00000 200 -2.8174 2.00000 201 -2.7586 2.00000 202 -2.6836 2.00000 203 -2.6646 2.00000 204 -2.6639 2.00000 205 -2.6550 2.00000 206 -2.6432 2.00000 207 -2.5963 2.00000 208 -2.5678 2.00000 209 -2.4299 2.00000 210 -2.4143 2.00000 211 -2.3025 2.00000 212 -2.2476 2.00000 213 -2.2378 2.00000 214 -2.2111 2.00000 215 -2.2075 2.00000 216 -2.1751 2.00000 217 -2.1509 2.00000 218 -2.0846 2.00000 219 -1.9990 2.00000 220 -1.9854 2.00000 221 -1.9467 2.00000 222 -1.9012 2.00000 223 -1.8926 2.00000 224 -1.8869 2.00000 225 -1.7513 2.00000 226 -1.7387 2.00000 227 -1.7360 2.00000 228 -1.7300 2.00000 229 -1.5419 2.00000 230 -1.5412 2.00000 231 -1.5177 2.00000 232 -1.5161 2.00000 233 -1.5079 2.00000 234 -1.4622 2.00000 235 -1.3948 2.00000 236 -1.3804 2.00000 237 -1.2907 2.00000 238 -1.2765 2.00000 239 -1.2313 2.00000 240 -1.1985 2.00000 241 -1.1937 2.00000 242 -1.1529 2.00000 243 -1.1509 2.00000 244 -1.1440 2.00000 245 -1.1394 2.00000 246 -1.1125 2.00000 247 -1.0845 2.00000 248 -1.0699 2.00000 249 -1.0508 2.00000 250 -1.0343 2.00000 251 -1.0048 2.00000 252 -0.9991 2.00000 253 -0.9710 2.00000 254 -0.9512 2.00000 255 -0.9456 2.00000 256 -0.9439 2.00000 257 -0.9389 2.00000 258 -0.9374 2.00000 259 -0.9257 2.00000 260 -0.8985 2.00000 261 -0.8884 2.00000 262 -0.8690 2.00000 263 -0.8423 2.00000 264 -0.8377 2.00000 265 -0.8342 2.00000 266 -0.7836 2.00000 267 -0.7539 2.00000 268 -0.7381 2.00000 269 -0.7346 2.00000 270 -0.7259 2.00000 271 -0.7253 2.00000 272 -0.6808 2.00000 273 -0.6584 2.00000 274 -0.6381 2.00000 275 -0.6322 2.00000 276 -0.5926 2.00000 277 -0.5814 2.00000 278 -0.5401 2.00000 279 -0.3190 2.00000 280 -0.2984 2.00000 281 5.2830 0.00000 282 5.4500 0.00000 283 6.2472 0.00000 284 6.2582 0.00000 285 6.3805 0.00000 286 6.5032 0.00000 287 6.6627 0.00000 288 6.7869 0.00000 289 6.8243 0.00000 290 6.8638 0.00000 291 7.0044 0.00000 292 7.0572 0.00000 293 7.0694 0.00000 294 7.1681 0.00000 295 7.2595 0.00000 296 7.2789 0.00000 297 7.2850 0.00000 298 7.3676 0.00000 299 7.3814 0.00000 300 7.5436 0.00000 301 7.6214 0.00000 302 7.6253 0.00000 303 7.7105 0.00000 304 7.7668 0.00000 305 7.7721 0.00000 306 7.8047 0.00000 307 7.8669 0.00000 308 7.9231 0.00000 309 7.9968 0.00000 310 8.0000 0.00000 311 8.0255 0.00000 312 8.0488 0.00000 313 8.0584 0.00000 314 8.1056 0.00000 315 8.1172 0.00000 316 8.1998 0.00000 317 8.2131 0.00000 318 8.2498 0.00000 319 8.2666 0.00000 320 8.2887 0.00000 321 8.3289 0.00000 322 8.3311 0.00000 323 8.4220 0.00000 324 8.4340 0.00000 325 8.4609 0.00000 326 8.4618 0.00000 327 8.4880 0.00000 328 8.5769 0.00000 329 8.5786 0.00000 330 8.5987 0.00000 331 8.6477 0.00000 332 8.7060 0.00000 333 8.7480 0.00000 334 8.7630 0.00000 335 8.7836 0.00000 336 8.8097 0.00000 337 8.8304 0.00000 338 8.8513 0.00000 339 8.8701 0.00000 340 8.8836 0.00000 341 8.9072 0.00000 342 8.9365 0.00000 343 8.9391 0.00000 344 8.9522 0.00000 345 9.0218 0.00000 346 9.0513 0.00000 347 9.0743 0.00000 348 9.0769 0.00000 349 9.1117 0.00000 350 9.1249 0.00000 351 9.1897 0.00000 352 9.2398 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0344 2.00000 2 -28.0344 2.00000 3 -27.7353 2.00000 4 -27.7353 2.00000 5 -27.5820 2.00000 6 -27.5820 2.00000 7 -27.5737 2.00000 8 -27.5737 2.00000 9 -23.4424 2.00000 10 -23.4338 2.00000 11 -23.3867 2.00000 12 -23.3807 2.00000 13 -23.2024 2.00000 14 -23.1960 2.00000 15 -23.1346 2.00000 16 -23.1311 2.00000 17 -19.9155 2.00000 18 -19.8651 2.00000 19 -19.8532 2.00000 20 -19.7807 2.00000 21 -19.7442 2.00000 22 -19.7423 2.00000 23 -19.7330 2.00000 24 -19.7154 2.00000 25 -19.6733 2.00000 26 -19.6556 2.00000 27 -19.6528 2.00000 28 -19.6131 2.00000 29 -19.5998 2.00000 30 -19.5941 2.00000 31 -19.5309 2.00000 32 -19.5269 2.00000 33 -19.5148 2.00000 34 -19.5141 2.00000 35 -19.4761 2.00000 36 -19.4753 2.00000 37 -19.2783 2.00000 38 -19.2502 2.00000 39 -19.2183 2.00000 40 -19.2036 2.00000 41 -19.1991 2.00000 42 -19.1990 2.00000 43 -19.1843 2.00000 44 -19.1716 2.00000 45 -19.1670 2.00000 46 -19.1343 2.00000 47 -19.0900 2.00000 48 -19.0754 2.00000 49 -19.0620 2.00000 50 -19.0503 2.00000 51 -19.0222 2.00000 52 -18.9966 2.00000 53 -18.9931 2.00000 54 -18.9864 2.00000 55 -18.9352 2.00000 56 -18.9231 2.00000 57 -18.9200 2.00000 58 -18.9167 2.00000 59 -18.9094 2.00000 60 -18.8921 2.00000 61 -18.8504 2.00000 62 -18.8289 2.00000 63 -13.4097 2.00000 64 -13.4094 2.00000 65 -12.8441 2.00000 66 -12.8436 2.00000 67 -12.7899 2.00000 68 -12.7896 2.00000 69 -12.6727 2.00000 70 -12.6726 2.00000 71 -11.5511 2.00000 72 -11.5508 2.00000 73 -11.5403 2.00000 74 -11.5397 2.00000 75 -11.5088 2.00000 76 -11.5085 2.00000 77 -11.2620 2.00000 78 -11.2619 2.00000 79 -11.2397 2.00000 80 -11.2391 2.00000 81 -11.2275 2.00000 82 -11.2269 2.00000 83 -11.1720 2.00000 84 -11.1718 2.00000 85 -11.1297 2.00000 86 -11.1296 2.00000 87 -11.0993 2.00000 88 -11.0992 2.00000 89 -11.0750 2.00000 90 -11.0748 2.00000 91 -11.0707 2.00000 92 -11.0707 2.00000 93 -11.0525 2.00000 94 -11.0524 2.00000 95 -9.4011 2.00000 96 -9.2166 2.00000 97 -9.1990 2.00000 98 -9.1815 2.00000 99 -9.0239 2.00000 100 -9.0027 2.00000 101 -8.9654 2.00000 102 -8.8034 2.00000 103 -7.9634 2.00000 104 -7.9101 2.00000 105 -7.8387 2.00000 106 -7.7032 2.00000 107 -7.6968 2.00000 108 -7.6213 2.00000 109 -7.5895 2.00000 110 -7.5415 2.00000 111 -7.5377 2.00000 112 -7.4933 2.00000 113 -7.4668 2.00000 114 -7.4497 2.00000 115 -7.4183 2.00000 116 -7.4063 2.00000 117 -7.3975 2.00000 118 -7.3679 2.00000 119 -7.3286 2.00000 120 -7.2994 2.00000 121 -7.2675 2.00000 122 -7.2179 2.00000 123 -7.1934 2.00000 124 -7.1328 2.00000 125 -7.1114 2.00000 126 -6.9721 2.00000 127 -6.9212 2.00000 128 -6.8927 2.00000 129 -6.7645 2.00000 130 -6.7492 2.00000 131 -6.7248 2.00000 132 -6.6779 2.00000 133 -6.6051 2.00000 134 -6.5696 2.00000 135 -6.5630 2.00000 136 -6.4898 2.00000 137 -6.3732 2.00000 138 -6.3637 2.00000 139 -6.3278 2.00000 140 -6.3138 2.00000 141 -6.2957 2.00000 142 -6.1962 2.00000 143 -6.1624 2.00000 144 -6.1543 2.00000 145 -5.9908 2.00000 146 -5.9837 2.00000 147 -5.7700 2.00000 148 -5.7576 2.00000 149 -5.3018 2.00000 150 -5.2734 2.00000 151 -5.0823 2.00000 152 -5.0456 2.00000 153 -4.9414 2.00000 154 -4.8988 2.00000 155 -4.8741 2.00000 156 -4.8462 2.00000 157 -4.7294 2.00000 158 -4.7174 2.00000 159 -4.5168 2.00000 160 -4.5022 2.00000 161 -4.4842 2.00000 162 -4.4532 2.00000 163 -4.4166 2.00000 164 -4.4070 2.00000 165 -4.3634 2.00000 166 -4.3442 2.00000 167 -4.2687 2.00000 168 -4.2481 2.00000 169 -3.8014 2.00000 170 -3.7537 2.00000 171 -3.7275 2.00000 172 -3.6313 2.00000 173 -3.6048 2.00000 174 -3.5628 2.00000 175 -3.4876 2.00000 176 -3.4380 2.00000 177 -3.4040 2.00000 178 -3.3890 2.00000 179 -3.3643 2.00000 180 -3.3584 2.00000 181 -3.3423 2.00000 182 -3.2675 2.00000 183 -3.2590 2.00000 184 -3.2382 2.00000 185 -3.2051 2.00000 186 -3.1939 2.00000 187 -3.1858 2.00000 188 -3.1474 2.00000 189 -3.1356 2.00000 190 -3.1169 2.00000 191 -3.1080 2.00000 192 -3.0788 2.00000 193 -3.0362 2.00000 194 -2.9639 2.00000 195 -2.9628 2.00000 196 -2.9408 2.00000 197 -2.8980 2.00000 198 -2.8559 2.00000 199 -2.8422 2.00000 200 -2.8164 2.00000 201 -2.7664 2.00000 202 -2.7609 2.00000 203 -2.6818 2.00000 204 -2.6625 2.00000 205 -2.6306 2.00000 206 -2.6126 2.00000 207 -2.6008 2.00000 208 -2.5984 2.00000 209 -2.4250 2.00000 210 -2.3976 2.00000 211 -2.2876 2.00000 212 -2.2652 2.00000 213 -2.2242 2.00000 214 -2.2124 2.00000 215 -2.2040 2.00000 216 -2.1728 2.00000 217 -2.1626 2.00000 218 -2.0892 2.00000 219 -2.0033 2.00000 220 -1.9891 2.00000 221 -1.9422 2.00000 222 -1.9194 2.00000 223 -1.8911 2.00000 224 -1.8761 2.00000 225 -1.7566 2.00000 226 -1.7468 2.00000 227 -1.7405 2.00000 228 -1.7366 2.00000 229 -1.5417 2.00000 230 -1.5320 2.00000 231 -1.5274 2.00000 232 -1.5116 2.00000 233 -1.4776 2.00000 234 -1.4691 2.00000 235 -1.4018 2.00000 236 -1.3664 2.00000 237 -1.2961 2.00000 238 -1.2860 2.00000 239 -1.2236 2.00000 240 -1.1995 2.00000 241 -1.1784 2.00000 242 -1.1745 2.00000 243 -1.1581 2.00000 244 -1.1436 2.00000 245 -1.1343 2.00000 246 -1.1243 2.00000 247 -1.0900 2.00000 248 -1.0618 2.00000 249 -1.0415 2.00000 250 -1.0278 2.00000 251 -1.0172 2.00000 252 -1.0034 2.00000 253 -0.9807 2.00000 254 -0.9757 2.00000 255 -0.9665 2.00000 256 -0.9545 2.00000 257 -0.9385 2.00000 258 -0.9033 2.00000 259 -0.9007 2.00000 260 -0.8848 2.00000 261 -0.8695 2.00000 262 -0.8624 2.00000 263 -0.8254 2.00000 264 -0.8214 2.00000 265 -0.8153 2.00000 266 -0.8034 2.00000 267 -0.7810 2.00000 268 -0.7644 2.00000 269 -0.7305 2.00000 270 -0.7294 2.00000 271 -0.7120 2.00000 272 -0.6945 2.00000 273 -0.6721 2.00000 274 -0.6411 2.00000 275 -0.6367 2.00000 276 -0.5789 2.00000 277 -0.5711 2.00000 278 -0.5363 2.00000 279 -0.3170 2.00000 280 -0.3129 2.00000 281 5.4531 0.00000 282 5.6925 0.00000 283 5.8264 0.00000 284 5.9014 0.00000 285 6.4330 0.00000 286 6.4706 0.00000 287 6.6502 0.00000 288 6.8106 0.00000 289 6.8122 0.00000 290 6.9272 0.00000 291 7.0349 0.00000 292 7.0844 0.00000 293 7.2057 0.00000 294 7.2492 0.00000 295 7.2637 0.00000 296 7.3128 0.00000 297 7.3697 0.00000 298 7.4498 0.00000 299 7.4989 0.00000 300 7.5690 0.00000 301 7.5953 0.00000 302 7.6077 0.00000 303 7.6266 0.00000 304 7.7651 0.00000 305 7.8112 0.00000 306 7.8619 0.00000 307 7.8817 0.00000 308 7.8988 0.00000 309 7.9325 0.00000 310 7.9663 0.00000 311 8.0282 0.00000 312 8.0597 0.00000 313 8.0677 0.00000 314 8.0681 0.00000 315 8.1423 0.00000 316 8.1646 0.00000 317 8.1762 0.00000 318 8.1858 0.00000 319 8.2171 0.00000 320 8.2372 0.00000 321 8.3698 0.00000 322 8.3948 0.00000 323 8.3989 0.00000 324 8.4283 0.00000 325 8.4361 0.00000 326 8.4609 0.00000 327 8.5062 0.00000 328 8.5313 0.00000 329 8.5410 0.00000 330 8.5416 0.00000 331 8.6291 0.00000 332 8.6635 0.00000 333 8.6824 0.00000 334 8.7228 0.00000 335 8.7523 0.00000 336 8.7789 0.00000 337 8.7923 0.00000 338 8.8240 0.00000 339 8.8505 0.00000 340 8.9008 0.00000 341 8.9231 0.00000 342 8.9756 0.00000 343 9.0257 0.00000 344 9.0506 0.00000 345 9.0521 0.00000 346 9.0845 0.00000 347 9.1198 0.00000 348 9.1393 0.00000 349 9.1446 0.00000 350 9.2091 0.00000 351 9.2177 0.00000 352 9.2336 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0344 2.00000 2 -28.0344 2.00000 3 -27.7353 2.00000 4 -27.7353 2.00000 5 -27.5820 2.00000 6 -27.5819 2.00000 7 -27.5737 2.00000 8 -27.5736 2.00000 9 -23.4416 2.00000 10 -23.4345 2.00000 11 -23.3876 2.00000 12 -23.3799 2.00000 13 -23.2030 2.00000 14 -23.1954 2.00000 15 -23.1340 2.00000 16 -23.1317 2.00000 17 -19.9160 2.00000 18 -19.8646 2.00000 19 -19.8536 2.00000 20 -19.7762 2.00000 21 -19.7476 2.00000 22 -19.7402 2.00000 23 -19.7326 2.00000 24 -19.7217 2.00000 25 -19.6753 2.00000 26 -19.6553 2.00000 27 -19.6438 2.00000 28 -19.6147 2.00000 29 -19.6006 2.00000 30 -19.5975 2.00000 31 -19.5313 2.00000 32 -19.5269 2.00000 33 -19.5145 2.00000 34 -19.5132 2.00000 35 -19.4765 2.00000 36 -19.4744 2.00000 37 -19.2749 2.00000 38 -19.2519 2.00000 39 -19.2221 2.00000 40 -19.2032 2.00000 41 -19.2014 2.00000 42 -19.1947 2.00000 43 -19.1892 2.00000 44 -19.1721 2.00000 45 -19.1680 2.00000 46 -19.1330 2.00000 47 -19.0781 2.00000 48 -19.0742 2.00000 49 -19.0624 2.00000 50 -19.0538 2.00000 51 -19.0268 2.00000 52 -18.9964 2.00000 53 -18.9925 2.00000 54 -18.9876 2.00000 55 -18.9360 2.00000 56 -18.9220 2.00000 57 -18.9209 2.00000 58 -18.9169 2.00000 59 -18.9080 2.00000 60 -18.8924 2.00000 61 -18.8502 2.00000 62 -18.8293 2.00000 63 -13.4100 2.00000 64 -13.4091 2.00000 65 -12.8459 2.00000 66 -12.8417 2.00000 67 -12.7901 2.00000 68 -12.7892 2.00000 69 -12.6761 2.00000 70 -12.6693 2.00000 71 -11.5510 2.00000 72 -11.5510 2.00000 73 -11.5417 2.00000 74 -11.5384 2.00000 75 -11.5088 2.00000 76 -11.5086 2.00000 77 -11.2625 2.00000 78 -11.2614 2.00000 79 -11.2406 2.00000 80 -11.2374 2.00000 81 -11.2279 2.00000 82 -11.2275 2.00000 83 -11.1769 2.00000 84 -11.1667 2.00000 85 -11.1320 2.00000 86 -11.1280 2.00000 87 -11.1021 2.00000 88 -11.0966 2.00000 89 -11.0765 2.00000 90 -11.0720 2.00000 91 -11.0720 2.00000 92 -11.0707 2.00000 93 -11.0531 2.00000 94 -11.0518 2.00000 95 -9.4039 2.00000 96 -9.2149 2.00000 97 -9.1957 2.00000 98 -9.1679 2.00000 99 -9.0327 2.00000 100 -9.0078 2.00000 101 -8.9719 2.00000 102 -8.7986 2.00000 103 -7.9649 2.00000 104 -7.9104 2.00000 105 -7.8363 2.00000 106 -7.7078 2.00000 107 -7.6889 2.00000 108 -7.6205 2.00000 109 -7.6159 2.00000 110 -7.5369 2.00000 111 -7.5348 2.00000 112 -7.4616 2.00000 113 -7.4513 2.00000 114 -7.4439 2.00000 115 -7.4379 2.00000 116 -7.4227 2.00000 117 -7.3927 2.00000 118 -7.3430 2.00000 119 -7.3386 2.00000 120 -7.3316 2.00000 121 -7.2523 2.00000 122 -7.2252 2.00000 123 -7.1868 2.00000 124 -7.1510 2.00000 125 -7.1002 2.00000 126 -6.9690 2.00000 127 -6.9028 2.00000 128 -6.8734 2.00000 129 -6.7899 2.00000 130 -6.7730 2.00000 131 -6.7203 2.00000 132 -6.6542 2.00000 133 -6.6360 2.00000 134 -6.6117 2.00000 135 -6.5322 2.00000 136 -6.4786 2.00000 137 -6.3711 2.00000 138 -6.3340 2.00000 139 -6.3259 2.00000 140 -6.3259 2.00000 141 -6.2981 2.00000 142 -6.1933 2.00000 143 -6.1852 2.00000 144 -6.1395 2.00000 145 -6.0054 2.00000 146 -5.9653 2.00000 147 -5.7707 2.00000 148 -5.7618 2.00000 149 -5.3230 2.00000 150 -5.2229 2.00000 151 -5.1083 2.00000 152 -5.0403 2.00000 153 -4.9234 2.00000 154 -4.9137 2.00000 155 -4.9071 2.00000 156 -4.8258 2.00000 157 -4.7788 2.00000 158 -4.6605 2.00000 159 -4.4987 2.00000 160 -4.4976 2.00000 161 -4.4957 2.00000 162 -4.4591 2.00000 163 -4.4378 2.00000 164 -4.4026 2.00000 165 -4.3653 2.00000 166 -4.3522 2.00000 167 -4.2621 2.00000 168 -4.2538 2.00000 169 -3.7952 2.00000 170 -3.7542 2.00000 171 -3.7466 2.00000 172 -3.6484 2.00000 173 -3.5708 2.00000 174 -3.5564 2.00000 175 -3.4762 2.00000 176 -3.4101 2.00000 177 -3.4058 2.00000 178 -3.3929 2.00000 179 -3.3832 2.00000 180 -3.3585 2.00000 181 -3.3264 2.00000 182 -3.2994 2.00000 183 -3.2754 2.00000 184 -3.2148 2.00000 185 -3.1960 2.00000 186 -3.1913 2.00000 187 -3.1753 2.00000 188 -3.1592 2.00000 189 -3.1205 2.00000 190 -3.1203 2.00000 191 -3.1017 2.00000 192 -3.0852 2.00000 193 -3.0151 2.00000 194 -2.9916 2.00000 195 -2.9819 2.00000 196 -2.9417 2.00000 197 -2.9109 2.00000 198 -2.8597 2.00000 199 -2.8310 2.00000 200 -2.8058 2.00000 201 -2.7646 2.00000 202 -2.7548 2.00000 203 -2.6735 2.00000 204 -2.6656 2.00000 205 -2.6352 2.00000 206 -2.6054 2.00000 207 -2.6010 2.00000 208 -2.5875 2.00000 209 -2.4588 2.00000 210 -2.3789 2.00000 211 -2.2824 2.00000 212 -2.2576 2.00000 213 -2.2431 2.00000 214 -2.2055 2.00000 215 -2.1881 2.00000 216 -2.1859 2.00000 217 -2.1690 2.00000 218 -2.0798 2.00000 219 -2.0018 2.00000 220 -1.9889 2.00000 221 -1.9378 2.00000 222 -1.9362 2.00000 223 -1.8925 2.00000 224 -1.8847 2.00000 225 -1.7756 2.00000 226 -1.7516 2.00000 227 -1.7400 2.00000 228 -1.7290 2.00000 229 -1.5391 2.00000 230 -1.5339 2.00000 231 -1.5253 2.00000 232 -1.5097 2.00000 233 -1.4694 2.00000 234 -1.4613 2.00000 235 -1.3907 2.00000 236 -1.3596 2.00000 237 -1.2896 2.00000 238 -1.2846 2.00000 239 -1.2427 2.00000 240 -1.2168 2.00000 241 -1.2065 2.00000 242 -1.1827 2.00000 243 -1.1652 2.00000 244 -1.1473 2.00000 245 -1.1402 2.00000 246 -1.1358 2.00000 247 -1.0627 2.00000 248 -1.0571 2.00000 249 -1.0528 2.00000 250 -1.0402 2.00000 251 -1.0165 2.00000 252 -0.9709 2.00000 253 -0.9684 2.00000 254 -0.9626 2.00000 255 -0.9488 2.00000 256 -0.9363 2.00000 257 -0.9231 2.00000 258 -0.9078 2.00000 259 -0.9033 2.00000 260 -0.8996 2.00000 261 -0.8672 2.00000 262 -0.8618 2.00000 263 -0.8532 2.00000 264 -0.8206 2.00000 265 -0.8131 2.00000 266 -0.8046 2.00000 267 -0.7672 2.00000 268 -0.7611 2.00000 269 -0.7453 2.00000 270 -0.7270 2.00000 271 -0.7188 2.00000 272 -0.6894 2.00000 273 -0.6702 2.00000 274 -0.6595 2.00000 275 -0.6334 2.00000 276 -0.5945 2.00000 277 -0.5636 2.00000 278 -0.5285 2.00000 279 -0.3194 2.00000 280 -0.3062 2.00000 281 5.5523 0.00000 282 5.6907 0.00000 283 5.9948 0.00000 284 6.0512 0.00000 285 6.0970 0.00000 286 6.1768 0.00000 287 6.4419 0.00000 288 6.6500 0.00000 289 7.0001 0.00000 290 7.0240 0.00000 291 7.1057 0.00000 292 7.1598 0.00000 293 7.1995 0.00000 294 7.3439 0.00000 295 7.3939 0.00000 296 7.3962 0.00000 297 7.4149 0.00000 298 7.4192 0.00000 299 7.4697 0.00000 300 7.5717 0.00000 301 7.5758 0.00000 302 7.6780 0.00000 303 7.7373 0.00000 304 7.7833 0.00000 305 7.7967 0.00000 306 7.8184 0.00000 307 7.8383 0.00000 308 7.8821 0.00000 309 7.9655 0.00000 310 7.9882 0.00000 311 8.0038 0.00000 312 8.0550 0.00000 313 8.0563 0.00000 314 8.1000 0.00000 315 8.1174 0.00000 316 8.1261 0.00000 317 8.1979 0.00000 318 8.2039 0.00000 319 8.2260 0.00000 320 8.2830 0.00000 321 8.2930 0.00000 322 8.3248 0.00000 323 8.3787 0.00000 324 8.4012 0.00000 325 8.4423 0.00000 326 8.4446 0.00000 327 8.4706 0.00000 328 8.5127 0.00000 329 8.5283 0.00000 330 8.5606 0.00000 331 8.5671 0.00000 332 8.6368 0.00000 333 8.6625 0.00000 334 8.7439 0.00000 335 8.7595 0.00000 336 8.7675 0.00000 337 8.7987 0.00000 338 8.8381 0.00000 339 8.8530 0.00000 340 8.8927 0.00000 341 8.9217 0.00000 342 8.9338 0.00000 343 8.9384 0.00000 344 9.0500 0.00000 345 9.0510 0.00000 346 9.1284 0.00000 347 9.1527 0.00000 348 9.1581 0.00000 349 9.1928 0.00000 350 9.2201 0.00000 351 9.2511 0.00000 352 9.2881 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.140 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.140 -2.153 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.738 -0.000 0.000 -16.492 -0.000 0.000 -0.000 -0.001 -0.000 -16.741 0.002 -0.000 -16.495 0.002 -0.002 -0.002 0.000 0.002 -16.740 0.000 0.002 -16.494 -0.000 -0.000 -16.492 -0.000 0.000 -16.242 -0.000 0.000 -0.000 -0.001 -0.000 -16.495 0.002 -0.000 -16.245 0.002 -0.002 -0.002 0.000 0.002 -16.494 0.000 0.002 -16.244 0.000 0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.007 -0.033 0.000 0.007 0.033 0.000 0.000 0.001 -0.001 0.001 -0.006 0.219 0.000 0.045 0.024 0.000 -0.040 -0.007 0.000 0.000 -0.001 0.000 -0.001 0.000 0.000 3.424 0.000 0.000 -1.391 0.000 0.000 0.036 -0.001 0.000 0.000 0.000 -0.007 0.045 0.000 3.181 0.033 0.000 -1.189 -0.019 0.000 0.000 0.025 -0.013 -0.001 -0.033 0.024 0.000 0.033 3.278 0.000 -0.019 -1.271 0.000 0.000 -0.020 -0.010 -0.007 0.000 0.000 -1.391 0.000 0.000 1.369 0.000 0.000 -0.028 0.000 0.000 0.000 0.000 0.007 -0.040 0.000 -1.189 -0.019 0.000 1.206 0.006 0.000 0.000 -0.021 0.014 0.001 0.033 -0.007 0.000 -0.019 -1.271 0.000 0.006 1.273 0.000 0.000 0.015 0.009 0.009 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.025 -0.020 0.000 -0.021 0.015 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.013 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.001 -0.007 0.000 0.001 0.009 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994003 Edisp (eV): -12.70926 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.58410 1159.58410 1159.58410 Ewald -5506.15975 -8411.92112 -7151.13315 -0.00000 -0.00000 418.54746 Hartree 5770.16353 3855.62496 4382.96154 -0.00003 0.00003 277.69562 E(xc) -2509.90168 -2514.56052 -2510.40106 0.00015 0.00003 1.32916 Local -8560.24898 -3955.20046 -5505.07492 0.00180 -0.00002 -671.18583 n-local -688.44346 -697.71251 -687.52179 -0.01462 0.00008 -1.57973 augment 157.73689 171.24022 155.02417 -0.00163 -0.00036 -0.63896 Kinetic 10190.54617 10408.01571 10169.73734 0.06033 0.00242 -24.47709 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.77576 -15.11885 -13.73746 -0.00000 0.00000 0.38368 ------------------------------------------------------------------------------------- Total -0.49894 -0.04846 -0.56121 0.00000 0.00000 0.07431 in kB -0.53683 -0.05214 -0.60383 0.00000 0.00000 0.07995 external pressure = -0.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1489.10 direct lattice vectors reciprocal lattice vectors 19.823032763 0.000000000 -0.196820069 0.050494598 -0.062899498 0.004857632 9.911516381 7.949188984 -0.098410034 0.000000000 0.125798997 0.000000000 -0.909965022 0.000000000 9.458995005 0.001050677 0.000000000 0.105820553 length of vectors 19.824009838 12.705803675 9.502663987 0.080806237 0.125798997 0.105825769 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.121E+03 -.408E-05 0.489E+02 0.120E+03 0.630E-11 -.491E+02 0.756E+00 0.000E+00 0.197E+00 0.766E-02 0.784E-06 0.142E-02 0.121E+03 0.408E-05 -.489E+02 -.120E+03 -.499E-11 0.491E+02 -.756E+00 0.000E+00 -.197E+00 -.766E-02 -.784E-06 -.142E-02 -.137E+03 -.696E-05 0.676E+02 0.137E+03 0.260E-10 -.674E+02 0.308E+00 0.000E+00 -.201E+00 -.634E-02 -.917E-06 0.772E-03 0.137E+03 0.696E-05 -.676E+02 -.137E+03 -.195E-10 0.674E+02 -.308E+00 0.000E+00 0.201E+00 0.634E-02 0.917E-06 -.772E-03 -.318E+02 -.752E+02 -.609E+02 0.312E+02 0.748E+02 0.613E+02 0.432E+00 0.476E+00 -.391E+00 0.190E-02 -.180E-02 0.144E-02 0.318E+02 -.752E+02 0.609E+02 -.312E+02 0.748E+02 -.613E+02 -.432E+00 0.476E+00 0.391E+00 -.190E-02 -.181E-02 -.144E-02 0.318E+02 0.752E+02 0.609E+02 -.312E+02 -.748E+02 -.613E+02 -.432E+00 -.476E+00 0.391E+00 -.190E-02 0.180E-02 -.144E-02 -.318E+02 0.752E+02 -.609E+02 0.312E+02 -.748E+02 0.613E+02 0.432E+00 -.476E+00 -.391E+00 0.190E-02 0.181E-02 0.144E-02 -.741E-12 0.226E-13 -.224E-11 0.853E-13 0.866E-13 -.263E-12 0.726E-28 0.000E+00 0.631E-29 -.370E-12 0.165E-12 0.771E-13 0.953E-13 0.602E-13 -.200E-13 -.837E-12 -.108E-11 -.237E-12 -.133E-27 0.000E+00 -.505E-28 0.199E-13 0.360E-13 -.764E-12 -.503E-13 -.523E-13 -.391E-13 0.212E-12 -.386E-13 -.544E-13 -.111E-26 0.000E+00 0.000E+00 0.484E-12 -.221E-13 -.725E-13 -.446E-12 -.458E-12 0.178E-11 0.394E-12 0.653E-13 0.367E-12 0.121E-26 0.000E+00 -.404E-27 0.166E-12 -.912E-13 -.148E-13 -.782E-01 -.231E+01 -.404E+00 0.136E-01 0.242E+01 0.142E+00 0.323E-01 -.117E+00 0.282E+00 -.158E-03 -.248E-02 -.486E-03 0.782E-01 -.231E+01 0.404E+00 -.136E-01 0.242E+01 -.142E+00 -.323E-01 -.117E+00 -.282E+00 0.158E-03 -.248E-02 0.486E-03 0.782E-01 0.231E+01 0.404E+00 -.136E-01 -.242E+01 -.142E+00 -.323E-01 0.117E+00 -.282E+00 0.158E-03 0.248E-02 0.486E-03 -.782E-01 0.231E+01 -.404E+00 0.136E-01 -.242E+01 0.142E+00 0.323E-01 0.117E+00 0.282E+00 -.158E-03 0.248E-02 -.486E-03 -.466E+02 0.691E+00 -.627E+01 0.454E+02 -.229E+01 0.674E+01 0.116E+01 0.161E+01 -.482E+00 0.193E-02 -.317E-02 0.136E-02 0.466E+02 0.691E+00 0.627E+01 -.454E+02 -.229E+01 -.674E+01 -.116E+01 0.161E+01 0.482E+00 -.193E-02 -.317E-02 -.136E-02 0.466E+02 -.691E+00 0.627E+01 -.454E+02 0.229E+01 -.674E+01 -.116E+01 -.161E+01 0.482E+00 -.193E-02 0.317E-02 -.136E-02 -.466E+02 -.691E+00 -.627E+01 0.454E+02 0.229E+01 0.674E+01 0.116E+01 -.161E+01 -.482E+00 0.193E-02 0.317E-02 0.136E-02 0.552E+02 -.395E+01 0.850E+01 -.579E+02 0.556E+01 -.877E+01 0.267E+01 -.152E+01 0.236E+00 0.167E-03 -.528E-02 0.122E-03 -.552E+02 -.395E+01 -.850E+01 0.579E+02 0.556E+01 0.877E+01 -.267E+01 -.152E+01 -.236E+00 -.168E-03 -.528E-02 -.122E-03 -.552E+02 0.395E+01 -.850E+01 0.579E+02 -.556E+01 0.877E+01 -.267E+01 0.152E+01 -.236E+00 -.167E-03 0.528E-02 -.122E-03 0.552E+02 0.395E+01 0.850E+01 -.579E+02 -.556E+01 -.877E+01 0.267E+01 0.152E+01 0.236E+00 0.168E-03 0.528E-02 0.122E-03 -.292E+01 0.248E-05 -.493E+02 0.259E+01 0.794E-11 0.494E+02 0.333E+00 0.000E+00 -.108E+00 -.275E-02 -.598E-06 0.697E-03 0.292E+01 -.248E-05 0.493E+02 -.259E+01 -.735E-11 -.494E+02 -.333E+00 0.000E+00 0.108E+00 0.275E-02 0.598E-06 -.697E-03 0.313E+02 -.215E-05 0.618E+02 -.319E+02 0.132E-10 -.623E+02 0.630E+00 0.000E+00 0.544E+00 -.445E-02 -.712E-06 0.133E-02 -.313E+02 0.215E-05 -.618E+02 0.319E+02 -.139E-10 0.623E+02 -.630E+00 0.000E+00 -.544E+00 0.445E-02 0.712E-06 -.133E-02 0.223E+02 -.796E+02 0.303E+02 -.227E+02 0.797E+02 -.307E+02 0.438E+00 -.894E-01 0.373E+00 0.333E-02 -.106E-02 -.227E-02 -.223E+02 -.796E+02 -.303E+02 0.227E+02 0.797E+02 0.307E+02 -.438E+00 -.894E-01 -.373E+00 -.333E-02 -.106E-02 0.227E-02 -.223E+02 0.796E+02 -.303E+02 0.227E+02 -.797E+02 0.307E+02 -.438E+00 0.894E-01 -.373E+00 -.333E-02 0.106E-02 0.227E-02 0.223E+02 0.796E+02 0.303E+02 -.227E+02 -.797E+02 -.307E+02 0.438E+00 0.894E-01 0.373E+00 0.333E-02 0.106E-02 -.227E-02 0.177E+02 -.229E+03 0.983E+02 -.267E+02 0.265E+03 -.118E+03 0.906E+01 -.358E+02 0.199E+02 0.661E-03 0.234E-03 0.134E-03 -.177E+02 -.229E+03 -.983E+02 0.267E+02 0.265E+03 0.118E+03 -.906E+01 -.358E+02 -.199E+02 -.662E-03 0.234E-03 -.134E-03 -.177E+02 0.229E+03 -.983E+02 0.267E+02 -.265E+03 0.118E+03 -.906E+01 0.358E+02 -.199E+02 -.661E-03 -.234E-03 -.134E-03 0.177E+02 0.229E+03 0.983E+02 -.267E+02 -.265E+03 -.118E+03 0.906E+01 0.358E+02 0.199E+02 0.662E-03 -.234E-03 0.134E-03 0.117E+02 0.220E+03 0.109E+03 -.191E+02 -.256E+03 -.131E+03 0.741E+01 0.364E+02 0.223E+02 -.135E-02 -.796E-02 -.260E-02 -.117E+02 0.220E+03 -.109E+03 0.191E+02 -.256E+03 0.131E+03 -.741E+01 0.364E+02 -.223E+02 0.135E-02 -.796E-02 0.260E-02 -.117E+02 -.220E+03 -.109E+03 0.191E+02 0.256E+03 0.131E+03 -.741E+01 -.364E+02 -.223E+02 0.135E-02 0.796E-02 0.260E-02 0.117E+02 -.220E+03 0.109E+03 -.191E+02 0.256E+03 -.131E+03 0.741E+01 -.364E+02 0.223E+02 -.135E-02 0.796E-02 -.260E-02 0.461E+02 0.955E+01 -.226E+03 -.613E+02 -.113E+02 0.267E+03 0.152E+02 0.177E+01 -.410E+02 0.134E-02 -.308E-02 -.343E-05 -.461E+02 0.955E+01 0.226E+03 0.613E+02 -.113E+02 -.267E+03 -.152E+02 0.177E+01 0.410E+02 -.134E-02 -.308E-02 0.342E-05 -.461E+02 -.955E+01 0.226E+03 0.613E+02 0.113E+02 -.267E+03 -.152E+02 -.177E+01 0.410E+02 -.134E-02 0.308E-02 0.343E-05 0.461E+02 -.955E+01 -.226E+03 -.613E+02 0.113E+02 0.267E+03 0.152E+02 -.177E+01 -.410E+02 0.134E-02 0.308E-02 -.342E-05 -.489E+01 -.200E+03 0.105E+03 -.324E+01 0.235E+03 -.122E+03 0.810E+01 -.346E+02 0.176E+02 0.314E-02 -.540E-02 0.227E-02 0.489E+01 -.200E+03 -.105E+03 0.324E+01 0.235E+03 0.122E+03 -.810E+01 -.346E+02 -.176E+02 -.314E-02 -.540E-02 -.227E-02 0.489E+01 0.200E+03 -.105E+03 0.324E+01 -.235E+03 0.122E+03 -.810E+01 0.346E+02 -.176E+02 -.314E-02 0.540E-02 -.227E-02 -.489E+01 0.200E+03 0.105E+03 -.324E+01 -.235E+03 -.122E+03 0.810E+01 0.346E+02 0.176E+02 0.314E-02 0.540E-02 0.227E-02 0.521E+01 0.192E+03 0.109E+03 -.166E+02 -.223E+03 -.126E+03 0.114E+02 0.315E+02 0.168E+02 0.243E-04 -.300E-02 -.210E-02 -.521E+01 0.192E+03 -.109E+03 0.166E+02 -.223E+03 0.126E+03 -.114E+02 0.315E+02 -.168E+02 -.249E-04 -.300E-02 0.210E-02 -.521E+01 -.192E+03 -.109E+03 0.166E+02 0.223E+03 0.126E+03 -.114E+02 -.315E+02 -.168E+02 -.243E-04 0.300E-02 0.210E-02 0.521E+01 -.192E+03 0.109E+03 -.166E+02 0.223E+03 -.126E+03 0.114E+02 -.315E+02 0.168E+02 0.249E-04 0.300E-02 -.210E-02 0.218E+02 -.146E+02 -.221E+03 -.349E+02 0.156E+02 0.260E+03 0.132E+02 -.965E+00 -.392E+02 -.159E-02 -.522E-02 0.113E-02 -.218E+02 -.146E+02 0.221E+03 0.349E+02 0.156E+02 -.260E+03 -.132E+02 -.965E+00 0.392E+02 0.159E-02 -.522E-02 -.113E-02 -.218E+02 0.146E+02 0.221E+03 0.349E+02 -.156E+02 -.260E+03 -.132E+02 0.965E+00 0.392E+02 0.159E-02 0.522E-02 -.113E-02 0.218E+02 0.146E+02 -.221E+03 -.349E+02 -.156E+02 0.260E+03 0.132E+02 0.965E+00 -.392E+02 -.159E-02 0.522E-02 0.113E-02 -.239E+03 -.490E+02 -.207E+02 0.279E+03 0.557E+02 0.264E+02 -.403E+02 -.670E+01 -.578E+01 0.214E-03 -.172E-02 0.860E-03 0.239E+03 -.490E+02 0.207E+02 -.279E+03 0.557E+02 -.264E+02 0.403E+02 -.670E+01 0.578E+01 -.214E-03 -.172E-02 -.860E-03 0.239E+03 0.490E+02 0.207E+02 -.279E+03 -.557E+02 -.264E+02 0.403E+02 0.670E+01 0.578E+01 -.214E-03 0.172E-02 -.860E-03 -.239E+03 0.490E+02 -.207E+02 0.279E+03 -.557E+02 0.264E+02 -.403E+02 0.670E+01 -.578E+01 0.214E-03 0.172E-02 0.860E-03 -.278E+03 0.239E+02 -.135E+01 0.325E+03 -.266E+02 0.247E+01 -.473E+02 0.266E+01 -.115E+01 -.195E-02 -.152E-02 -.418E-02 0.278E+03 0.239E+02 0.135E+01 -.325E+03 -.266E+02 -.247E+01 0.473E+02 0.266E+01 0.115E+01 0.195E-02 -.152E-02 0.418E-02 0.278E+03 -.239E+02 0.135E+01 -.325E+03 0.266E+02 -.247E+01 0.473E+02 -.266E+01 0.115E+01 0.195E-02 0.152E-02 0.418E-02 -.278E+03 -.239E+02 -.135E+01 0.325E+03 0.266E+02 0.247E+01 -.473E+02 -.266E+01 -.115E+01 -.195E-02 0.152E-02 -.418E-02 -.155E+02 0.172E-05 -.114E+03 0.866E+00 0.711E-11 0.831E+02 0.146E+02 0.000E+00 0.314E+02 0.370E-02 -.464E-06 -.472E-02 0.155E+02 -.172E-05 0.114E+03 -.866E+00 -.105E-10 -.831E+02 -.146E+02 0.000E+00 -.314E+02 -.370E-02 0.464E-06 0.472E-02 -.277E+01 0.624E-05 -.101E+03 0.760E+00 -.316E-11 0.677E+02 0.204E+01 0.000E+00 0.335E+02 0.153E-02 -.558E-07 0.879E-02 0.277E+01 -.624E-05 0.101E+03 -.760E+00 0.377E-11 -.677E+02 -.204E+01 0.000E+00 -.335E+02 -.153E-02 0.558E-07 -.879E-02 0.264E+02 0.506E+02 -.356E+01 -.309E+02 -.185E+02 -.522E+01 0.454E+01 -.321E+02 0.883E+01 -.310E-02 0.894E-03 0.216E-02 -.264E+02 0.506E+02 0.356E+01 0.309E+02 -.185E+02 0.522E+01 -.454E+01 -.321E+02 -.883E+01 0.310E-02 0.894E-03 -.216E-02 -.264E+02 -.506E+02 0.356E+01 0.309E+02 0.185E+02 0.522E+01 -.454E+01 0.321E+02 -.883E+01 0.310E-02 -.894E-03 -.216E-02 0.264E+02 -.506E+02 -.356E+01 -.309E+02 0.185E+02 -.522E+01 0.454E+01 0.321E+02 0.883E+01 -.310E-02 -.894E-03 0.216E-02 0.232E+02 -.115E+03 0.132E+03 -.617E+02 0.111E+03 -.143E+03 0.384E+02 0.384E+01 0.110E+02 0.304E-02 -.554E-02 -.106E-01 -.232E+02 -.115E+03 -.132E+03 0.617E+02 0.111E+03 0.143E+03 -.384E+02 0.384E+01 -.110E+02 -.304E-02 -.554E-02 0.106E-01 -.232E+02 0.115E+03 -.132E+03 0.617E+02 -.111E+03 0.143E+03 -.384E+02 -.384E+01 -.110E+02 -.304E-02 0.554E-02 0.106E-01 0.232E+02 0.115E+03 0.132E+03 -.617E+02 -.111E+03 -.143E+03 0.384E+02 -.384E+01 0.110E+02 0.304E-02 0.554E-02 -.106E-01 0.193E+02 0.915E+02 0.113E+03 -.555E+02 -.776E+02 -.115E+03 0.362E+02 -.138E+02 0.261E+01 0.103E-01 -.324E-02 0.604E-02 -.193E+02 0.915E+02 -.113E+03 0.555E+02 -.776E+02 0.115E+03 -.362E+02 -.138E+02 -.261E+01 -.103E-01 -.324E-02 -.604E-02 -.193E+02 -.915E+02 -.113E+03 0.555E+02 0.776E+02 0.115E+03 -.362E+02 0.138E+02 -.261E+01 -.103E-01 0.324E-02 -.604E-02 0.193E+02 -.915E+02 0.113E+03 -.555E+02 0.776E+02 -.115E+03 0.362E+02 0.138E+02 0.261E+01 0.103E-01 0.324E-02 0.604E-02 -.218E+02 0.276E+02 -.274E+02 0.436E+02 -.538E+01 0.403E+02 -.217E+02 -.222E+02 -.130E+02 -.119E-02 -.304E-02 -.239E-02 0.218E+02 0.276E+02 0.274E+02 -.436E+02 -.538E+01 -.403E+02 0.217E+02 -.222E+02 0.130E+02 0.119E-02 -.304E-02 0.239E-02 0.218E+02 -.276E+02 0.274E+02 -.436E+02 0.538E+01 -.403E+02 0.217E+02 0.222E+02 0.130E+02 0.119E-02 0.304E-02 0.239E-02 -.218E+02 -.276E+02 -.274E+02 0.436E+02 0.538E+01 0.403E+02 -.217E+02 0.222E+02 -.130E+02 -.119E-02 0.304E-02 -.239E-02 0.412E+02 -.346E-05 -.476E+02 -.700E+02 0.153E-11 0.250E+02 0.288E+02 0.000E+00 0.225E+02 0.206E-02 0.434E-06 0.159E-02 -.412E+02 0.346E-05 0.476E+02 0.700E+02 0.124E-11 -.250E+02 -.288E+02 0.000E+00 -.225E+02 -.206E-02 -.434E-06 -.159E-02 -.731E+02 -.227E-05 -.326E+02 0.807E+02 0.377E-12 0.338E+02 -.774E+01 0.000E+00 -.119E+01 -.498E-03 -.887E-07 -.229E-03 0.731E+02 0.227E-05 0.326E+02 -.807E+02 -.149E-11 -.338E+02 0.774E+01 0.000E+00 0.119E+01 0.498E-03 0.887E-07 0.229E-03 0.277E+02 0.557E-06 -.930E+02 -.313E+02 0.398E-12 0.100E+03 0.362E+01 0.000E+00 -.756E+01 -.554E-04 -.215E-07 0.384E-03 -.277E+02 -.557E-06 0.930E+02 0.313E+02 -.275E-11 -.100E+03 -.362E+01 0.000E+00 0.756E+01 0.554E-04 0.215E-07 -.384E-03 -.515E+02 -.763E-06 -.428E+02 0.582E+02 -.875E-13 0.460E+02 -.662E+01 0.847E-21 -.331E+01 0.291E-03 0.224E-07 0.790E-03 0.515E+02 0.763E-06 0.428E+02 -.582E+02 0.209E-12 -.460E+02 0.662E+01 -.847E-21 0.331E+01 -.291E-03 -.224E-07 -.790E-03 0.512E+02 0.225E-05 -.846E+02 -.569E+02 -.560E-12 0.910E+02 0.561E+01 -.212E-21 -.634E+01 0.482E-03 -.175E-07 0.582E-03 -.512E+02 -.225E-05 0.846E+02 0.569E+02 0.699E-12 -.910E+02 -.561E+01 0.212E-21 0.634E+01 -.482E-03 0.175E-07 -.582E-03 -.337E+02 0.285E+02 -.484E+02 0.379E+02 -.306E+02 0.536E+02 -.419E+01 0.201E+01 -.516E+01 -.780E-03 0.127E-03 0.140E-03 0.337E+02 0.285E+02 0.484E+02 -.379E+02 -.306E+02 -.536E+02 0.419E+01 0.201E+01 0.516E+01 0.780E-03 0.127E-03 -.140E-03 0.337E+02 -.285E+02 0.484E+02 -.379E+02 0.306E+02 -.536E+02 0.419E+01 -.201E+01 0.516E+01 0.780E-03 -.127E-03 -.140E-03 -.337E+02 -.285E+02 -.484E+02 0.379E+02 0.306E+02 0.536E+02 -.419E+01 -.201E+01 -.516E+01 -.780E-03 -.127E-03 0.140E-03 0.413E+02 0.633E+02 0.218E+02 -.455E+02 -.692E+02 -.240E+02 0.420E+01 0.594E+01 0.223E+01 -.105E-02 -.596E-03 0.671E-05 -.413E+02 0.633E+02 -.218E+02 0.455E+02 -.692E+02 0.240E+02 -.420E+01 0.594E+01 -.223E+01 0.105E-02 -.596E-03 -.674E-05 -.413E+02 -.633E+02 -.218E+02 0.455E+02 0.692E+02 0.240E+02 -.420E+01 -.594E+01 -.223E+01 0.105E-02 0.596E-03 -.671E-05 0.413E+02 -.633E+02 0.218E+02 -.455E+02 0.692E+02 -.240E+02 0.420E+01 -.594E+01 0.223E+01 -.105E-02 0.596E-03 0.674E-05 -.573E+02 -.166E+02 0.552E+02 0.638E+02 0.158E+02 -.601E+02 -.641E+01 0.923E+00 0.492E+01 0.173E-04 -.645E-03 -.496E-03 0.573E+02 -.166E+02 -.552E+02 -.638E+02 0.158E+02 0.601E+02 0.641E+01 0.923E+00 -.492E+01 -.174E-04 -.645E-03 0.496E-03 0.573E+02 0.166E+02 -.552E+02 -.638E+02 -.158E+02 0.601E+02 0.641E+01 -.923E+00 -.492E+01 -.173E-04 0.645E-03 0.496E-03 -.573E+02 0.166E+02 0.552E+02 0.638E+02 -.158E+02 -.601E+02 -.641E+01 -.923E+00 0.492E+01 0.174E-04 0.645E-03 -.496E-03 -.323E+02 -.457E+02 -.240E+02 0.349E+02 0.491E+02 0.306E+02 -.267E+01 -.342E+01 -.658E+01 0.354E-03 -.550E-03 -.469E-03 0.323E+02 -.457E+02 0.240E+02 -.349E+02 0.491E+02 -.306E+02 0.267E+01 -.342E+01 0.658E+01 -.354E-03 -.550E-03 0.469E-03 0.323E+02 0.457E+02 0.240E+02 -.349E+02 -.491E+02 -.306E+02 0.267E+01 0.342E+01 0.658E+01 -.354E-03 0.550E-03 0.469E-03 -.323E+02 0.457E+02 -.240E+02 0.349E+02 -.491E+02 0.306E+02 -.267E+01 0.342E+01 -.658E+01 0.354E-03 0.550E-03 -.469E-03 -.508E+02 0.287E+02 0.651E+02 0.563E+02 -.296E+02 -.715E+02 -.537E+01 0.928E+00 0.639E+01 -.131E-03 -.860E-03 0.546E-03 0.508E+02 0.287E+02 -.651E+02 -.563E+02 -.296E+02 0.715E+02 0.537E+01 0.928E+00 -.639E+01 0.131E-03 -.860E-03 -.547E-03 0.508E+02 -.287E+02 -.651E+02 -.563E+02 0.296E+02 0.715E+02 0.537E+01 -.928E+00 -.639E+01 0.131E-03 0.860E-03 -.546E-03 -.508E+02 -.287E+02 0.651E+02 0.563E+02 0.296E+02 -.715E+02 -.537E+01 -.928E+00 0.639E+01 -.131E-03 0.860E-03 0.547E-03 -.309E+02 0.476E+02 -.225E+02 0.336E+02 -.514E+02 0.288E+02 -.269E+01 0.379E+01 -.634E+01 0.857E-04 -.171E-03 -.338E-03 0.309E+02 0.476E+02 0.225E+02 -.336E+02 -.514E+02 -.288E+02 0.269E+01 0.379E+01 0.634E+01 -.858E-04 -.171E-03 0.338E-03 0.309E+02 -.476E+02 0.225E+02 -.336E+02 0.514E+02 -.288E+02 0.269E+01 -.379E+01 0.634E+01 -.857E-04 0.171E-03 0.338E-03 -.309E+02 -.476E+02 -.225E+02 0.336E+02 0.514E+02 0.288E+02 -.269E+01 -.379E+01 -.634E+01 0.858E-04 0.171E-03 -.338E-03 -.402E+01 0.800E+02 0.257E-01 0.476E+01 -.878E+02 -.916E+00 -.772E+00 0.770E+01 0.903E+00 -.594E-03 -.273E-03 -.285E-03 0.402E+01 0.800E+02 -.257E-01 -.476E+01 -.878E+02 0.916E+00 0.772E+00 0.770E+01 -.903E+00 0.594E-03 -.272E-03 0.285E-03 0.402E+01 -.800E+02 -.257E-01 -.476E+01 0.878E+02 0.916E+00 0.772E+00 -.770E+01 -.903E+00 0.594E-03 0.273E-03 0.285E-03 -.402E+01 -.800E+02 0.257E-01 0.476E+01 0.878E+02 -.916E+00 -.772E+00 -.770E+01 0.903E+00 -.594E-03 0.272E-03 -.285E-03 0.465E+02 -.118E+02 0.194E+02 -.534E+02 0.137E+02 -.229E+02 0.691E+01 -.184E+01 0.351E+01 -.445E-04 -.867E-03 -.267E-03 -.465E+02 -.118E+02 -.194E+02 0.534E+02 0.137E+02 0.229E+02 -.691E+01 -.184E+01 -.351E+01 0.445E-04 -.867E-03 0.267E-03 -.465E+02 0.118E+02 -.194E+02 0.534E+02 -.137E+02 0.229E+02 -.691E+01 0.184E+01 -.351E+01 0.445E-04 0.867E-03 0.267E-03 0.465E+02 0.118E+02 0.194E+02 -.534E+02 -.137E+02 -.229E+02 0.691E+01 0.184E+01 0.351E+01 -.445E-04 0.867E-03 -.267E-03 -.582E+02 -.933E-06 0.153E+02 0.652E+02 -.695E-12 -.177E+02 -.704E+01 0.000E+00 0.241E+01 0.105E-02 0.835E-07 0.886E-04 0.582E+02 0.933E-06 -.153E+02 -.652E+02 0.120E-11 0.177E+02 0.704E+01 0.000E+00 -.241E+01 -.105E-02 -.835E-07 -.886E-04 0.119E+02 -.623E-06 -.781E+02 -.122E+02 0.482E-12 0.863E+02 0.232E+00 0.000E+00 -.810E+01 0.414E-03 0.914E-07 -.344E-04 -.119E+02 0.623E-06 0.781E+02 0.122E+02 0.902E-12 -.863E+02 -.232E+00 0.000E+00 0.810E+01 -.414E-03 -.914E-07 0.344E-04 ----------------------------------------------------------------------------------------------- -.160E-09 -.110E-09 0.245E-10 -.137E-12 -.355E-12 0.441E-12 -.222E-13 0.284E-13 0.142E-13 0.448E-12 0.594E-11 -.182E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48522 0.00000 3.94035 -0.033064 -0.000000 -0.043016 5.42785 0.00000 5.32182 0.033064 -0.000000 0.043016 2.88002 0.00000 8.60370 0.009065 -0.000000 0.050692 16.03304 0.00000 0.65847 -0.009065 -0.000000 -0.050692 22.96006 4.89165 7.74777 -0.025228 0.033553 -0.015982 15.77604 4.89165 1.31759 0.025228 0.033553 0.015982 5.86453 3.05754 1.41600 0.025228 -0.033553 0.015982 13.04854 3.05754 7.84618 -0.025228 -0.033553 -0.015982 9.45653 0.00000 4.63109 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.50078 3.97459 4.68029 -0.000000 -0.000000 0.000000 14.41229 3.97459 4.58188 -0.000000 -0.000000 -0.000000 19.64579 4.01383 2.16125 -0.026175 -0.023876 0.020955 19.09031 4.01383 6.90410 0.026175 -0.023876 -0.020955 9.17879 3.93536 7.00251 0.026175 0.023876 -0.020955 9.73428 3.93536 2.25966 -0.026175 0.023876 0.020955 21.29131 5.25644 4.68473 -0.045507 0.000583 0.006191 17.44479 5.25644 4.38062 0.045507 0.000583 -0.006191 7.53327 2.69275 4.47903 0.045507 -0.000583 -0.006191 11.37980 2.69275 4.78314 -0.045507 -0.000583 0.006191 17.00030 2.73821 9.20888 0.062694 0.079496 -0.065438 21.73580 2.73821 -0.14353 -0.062694 0.079496 0.065438 11.82428 5.21098 -0.04512 -0.062694 -0.079496 0.065438 7.08879 5.21098 9.30729 0.062694 -0.079496 -0.065438 3.91187 0.00000 2.39583 0.001615 -0.000000 0.046294 15.00120 0.00000 6.86634 -0.001615 -0.000000 -0.046294 2.11945 0.00000 5.51276 0.023696 -0.000000 0.014050 16.79362 0.00000 3.74941 -0.023696 -0.000000 -0.014050 23.38379 6.16761 1.09638 0.007457 -0.005961 0.009433 15.35231 6.16761 7.96897 -0.007457 -0.005961 -0.009433 5.44079 1.78158 8.06738 -0.007457 0.005961 -0.009433 13.47228 1.78158 1.19479 0.007457 0.005961 0.009433 20.38406 3.87716 8.46571 -0.024494 -0.005312 0.033526 18.35204 3.87716 0.59965 0.024494 -0.005312 -0.033526 8.44053 4.07203 0.69806 0.024494 0.005312 -0.033526 10.47254 4.07203 8.56412 -0.024494 0.005312 0.033526 20.91552 4.14261 3.78552 0.001938 0.001844 0.000152 17.82058 4.14261 5.27983 -0.001938 0.001844 -0.000152 7.90906 3.80657 5.37824 -0.001938 -0.001844 -0.000152 11.00400 3.80657 3.88393 0.001938 -0.001844 0.000152 20.67172 5.07194 6.00931 -0.020160 0.023297 -0.007781 18.06438 5.07194 3.05604 0.020160 0.023297 0.007781 8.15286 2.87725 3.15445 0.020160 -0.023297 0.007781 10.76021 2.87725 6.10772 -0.020160 -0.023297 -0.007781 20.86254 6.55893 4.07073 -0.079179 0.015479 -0.011918 17.87356 6.55893 4.99463 0.079179 0.015479 0.011918 7.96204 1.39026 5.09304 0.079179 -0.015479 0.011918 10.95103 1.39026 4.16914 -0.079179 -0.015479 -0.011918 20.28407 1.46170 8.71285 0.027582 -0.091390 -0.018311 18.45203 1.46170 0.35250 -0.027582 -0.091390 0.018311 8.54051 6.48749 0.45091 -0.027582 0.091390 0.018311 10.37256 6.48749 8.81126 0.027582 0.091390 -0.018311 21.19508 2.92529 1.23103 0.023817 0.000414 0.020826 17.54102 2.92529 7.83433 -0.023817 0.000414 -0.020826 7.62950 5.02390 7.93274 -0.023817 -0.000414 -0.020826 11.28357 5.02390 1.32944 0.023817 -0.000414 0.020826 22.77392 5.33651 4.83759 0.025728 -0.070000 -0.051820 15.96218 5.33651 4.22776 -0.025728 -0.070000 0.051820 6.05066 2.61268 4.32617 -0.025728 0.070000 0.051820 12.86241 2.61268 4.93600 0.025728 0.070000 -0.051820 3.37850 2.65785 0.07188 0.090660 -0.033909 0.002196 15.53457 2.65785 9.19030 -0.090660 -0.033909 -0.002196 25.44609 5.29134 9.09189 -0.090660 0.033909 -0.002196 13.29002 5.29134 -0.02653 0.090660 0.033909 0.002196 0.81165 0.00000 1.88156 0.021127 -0.000000 0.230333 18.10142 0.00000 7.38061 -0.021127 -0.000000 -0.230333 9.97923 0.00000 6.59048 0.011027 -0.000000 -0.006348 8.93384 0.00000 2.67169 -0.011027 -0.000000 0.006348 3.57565 2.67919 5.99011 -0.008600 0.003786 0.025853 15.33742 2.67919 3.27206 0.008600 0.003786 -0.025853 25.24893 5.27000 3.17365 0.008600 -0.003786 -0.025853 13.48717 5.27000 5.89170 -0.008600 -0.003786 0.025853 20.38233 5.80574 1.42796 -0.099038 0.005905 -0.008861 18.35377 5.80574 7.63740 0.099038 0.005905 0.008861 8.44226 2.14344 7.73581 0.099038 -0.005905 0.008861 10.47081 2.14344 1.52637 -0.099038 -0.005905 -0.008861 19.66401 2.17168 6.12050 0.009587 0.034413 0.003047 19.07209 2.17168 2.94485 -0.009587 0.034413 -0.003047 9.16057 5.77751 3.04326 -0.009587 -0.034413 -0.003047 9.75250 5.77751 6.21891 0.009587 -0.034413 0.003047 3.59481 3.00134 3.10948 -0.005634 0.058773 0.009811 15.31826 3.00134 6.15270 0.005634 0.058773 -0.009811 25.22978 4.94785 6.05429 0.005634 -0.058773 -0.009811 13.50632 4.94785 3.01107 -0.005634 -0.058773 0.009811 12.22175 0.00000 7.95578 -0.006981 -0.000000 -0.064819 6.69131 0.00000 1.30639 0.006981 -0.000000 0.064819 1.78589 0.00000 2.04459 -0.073093 -0.000000 -0.038219 17.12718 0.00000 7.21759 0.073093 -0.000000 0.038219 0.39939 0.00000 2.76472 0.048849 -0.000000 -0.081910 18.51368 0.00000 6.49745 -0.048849 -0.000000 0.081910 10.86648 0.00000 7.04779 0.084034 -0.000000 -0.070870 8.04659 0.00000 2.21438 -0.084034 -0.000000 0.070870 9.34026 0.00000 7.32073 -0.049235 -0.000000 0.039944 9.57281 0.00000 1.94145 0.049235 -0.000000 -0.039944 4.17802 2.36249 6.73336 -0.003108 0.009324 0.002730 14.73505 2.36249 2.52881 0.003108 0.009324 -0.002730 24.64657 5.58670 2.43040 0.003108 -0.009324 -0.002730 14.08953 5.58670 6.63495 -0.003108 -0.009324 0.002730 3.04277 1.88978 5.70984 -0.012616 0.031577 0.023752 15.87030 1.88978 3.55234 0.012616 0.031577 -0.023752 25.78182 6.05941 3.45393 0.012616 -0.031577 -0.023752 12.95428 6.05941 5.61143 -0.012616 -0.031577 0.023752 21.16915 5.69611 0.85073 0.082711 0.005443 0.018567 17.56695 5.69611 8.21463 -0.082711 0.005443 -0.018567 7.65544 2.25308 8.31304 -0.082711 -0.005443 -0.018567 11.25763 2.25308 0.94914 0.082711 -0.005443 0.018567 20.73684 6.23031 2.24712 -0.033314 0.010529 -0.024799 17.99926 6.23031 6.81823 0.033314 0.010529 0.024799 8.08774 1.71888 6.91664 0.033314 -0.010529 0.024799 10.82532 1.71888 2.34553 -0.033314 -0.010529 -0.024799 20.30412 2.06031 5.39430 0.096715 0.013815 -0.025494 18.43198 2.06031 3.67105 -0.096715 0.013815 0.025494 8.52046 5.88888 3.76946 -0.096715 -0.013815 0.025494 10.39260 5.88888 5.49271 0.096715 -0.013815 -0.025494 20.02557 1.69189 6.90617 0.010487 -0.027440 -0.021070 18.71053 1.69189 2.15919 -0.010487 -0.027440 0.021070 8.79901 6.25730 2.25760 -0.010487 0.027440 0.021070 10.11406 6.25730 7.00458 0.010487 0.027440 -0.021070 3.68509 2.02486 2.99018 -0.001461 -0.056514 0.024290 15.22797 2.02486 6.27199 0.001461 -0.056514 -0.024290 25.13949 5.92433 6.17358 0.001461 0.056514 -0.024290 13.59661 5.92433 2.89177 -0.001461 0.056514 0.024290 22.55936 3.21686 2.47481 0.039794 -0.001059 0.007954 16.17674 3.21686 6.59055 -0.039794 -0.001059 -0.007954 6.26523 4.73233 6.68896 -0.039794 0.001059 -0.007954 12.64784 4.73233 2.57322 0.039794 0.001059 0.007954 13.16997 0.00000 7.65922 -0.056806 -0.000000 -0.010591 5.74310 0.00000 1.60296 0.056806 -0.000000 0.010591 12.21805 0.00000 8.93766 -0.024701 -0.000000 -0.003490 6.69502 0.00000 0.32452 0.024701 -0.000000 0.003490 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0022046565 eV energy without entropy= -689.0022046565 energy(sigma->0) = -689.00220466 d Force = 0.7517313E-02[ 0.316E-03, 0.147E-01] d Energy = 0.7410433E-02 0.107E-03 d Force = 0.1850051E+01[ 0.184E+01, 0.186E+01] d Ewald = 0.2749947E+01-0.900E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2730818E-02 (-0.1355413E+00) number of electron 560.0000009 magnetization augmentation part 35.1103152 magnetization free energy = -0.676295674229E+03 energy without entropy= -0.676295674229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2587626E-02 (-0.3223778E-02) number of electron 560.0000009 magnetization augmentation part 35.1146116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9461 0.9461 free energy = -0.676298261855E+03 energy without entropy= -0.676298261855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2020265E-03 (-0.7622650E-04) number of electron 560.0000009 magnetization augmentation part 35.1144736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4342 1.0889 1.7795 free energy = -0.676298059828E+03 energy without entropy= -0.676298059828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3015109E-04 (-0.4220998E-04) number of electron 560.0000009 magnetization augmentation part 35.1135181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4002 2.2376 0.9814 0.9814 free energy = -0.676298029677E+03 energy without entropy= -0.676298029677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4800662E-05 (-0.6959367E-05) number of electron 560.0000009 magnetization augmentation part 35.1135181 magnetization free energy = -0.676298034478E+03 energy without entropy= -0.676298034478E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3063 2 -35.3063 3 -34.9928 4 -34.9928 5 -34.8429 6 -34.8429 7 -34.8429 8 -34.8429 9 -38.8854 10 -38.9638 11 -38.8593 12 -38.8593 13 -38.8714 14 -38.8714 15 -38.8714 16 -38.8714 17 -94.9839 18 -94.9839 19 -94.9839 20 -94.9839 21 -94.7615 22 -94.7615 23 -94.7615 24 -94.7615 25 -93.7347 26 -93.7347 27 -93.2400 28 -93.2400 29 -93.0436 30 -93.0436 31 -93.0436 32 -93.0436 33 -74.3413 34 -74.3413 35 -74.3413 36 -74.3413 37 -74.5040 38 -74.5040 39 -74.5040 40 -74.5040 41 -74.4825 42 -74.4825 43 -74.4825 44 -74.4825 45 -74.6425 46 -74.6425 47 -74.6425 48 -74.6425 49 -74.5262 50 -74.5262 51 -74.5262 52 -74.5262 53 -74.4051 54 -74.4051 55 -74.4051 56 -74.4051 57 -74.5811 58 -74.5811 59 -74.5811 60 -74.5811 61 -74.0889 62 -74.0889 63 -74.0889 64 -74.0889 65 -74.9831 66 -74.9831 67 -74.5974 68 -74.5974 69 -74.9134 70 -74.9134 71 -74.9134 72 -74.9134 73 -74.8676 74 -74.8676 75 -74.8676 76 -74.8676 77 -75.1115 78 -75.1115 79 -75.1115 80 -75.1115 81 -74.9590 82 -74.9590 83 -74.9590 84 -74.9590 85 -74.7717 86 -74.7717 87 -38.4490 88 -38.4490 89 -38.8761 90 -38.8761 91 -37.7568 92 -37.7568 93 -38.6757 94 -38.6757 95 -38.0428 96 -38.0428 97 -38.0428 98 -38.0428 99 -38.3723 100 -38.3723 101 -38.3723 102 -38.3723 103 -38.3555 104 -38.3555 105 -38.3555 106 -38.3555 107 -38.4290 108 -38.4289 109 -38.4290 110 -38.4289 111 -38.8430 112 -38.8430 113 -38.8430 114 -38.8430 115 -38.5299 116 -38.5299 117 -38.5299 118 -38.5299 119 -38.4721 120 -38.4721 121 -38.4721 122 -38.4721 123 -38.2835 124 -38.2834 125 -38.2835 126 -38.2834 127 -38.3005 128 -38.3005 129 -38.4043 130 -38.4043 E-fermi : -0.0502 XC(G=0): -8.6673 alpha+bet : -7.9125 Fermi energy: -0.0501888163 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0295 2.00000 2 -28.0295 2.00000 3 -27.7307 2.00000 4 -27.7307 2.00000 5 -27.5796 2.00000 6 -27.5796 2.00000 7 -27.5714 2.00000 8 -27.5713 2.00000 9 -23.4413 2.00000 10 -23.4311 2.00000 11 -23.3834 2.00000 12 -23.3792 2.00000 13 -23.1934 2.00000 14 -23.1881 2.00000 15 -23.1268 2.00000 16 -23.1221 2.00000 17 -19.9078 2.00000 18 -19.8668 2.00000 19 -19.8398 2.00000 20 -19.8023 2.00000 21 -19.7540 2.00000 22 -19.7284 2.00000 23 -19.7219 2.00000 24 -19.7205 2.00000 25 -19.6566 2.00000 26 -19.6468 2.00000 27 -19.6388 2.00000 28 -19.6332 2.00000 29 -19.6278 2.00000 30 -19.6109 2.00000 31 -19.5329 2.00000 32 -19.5297 2.00000 33 -19.5159 2.00000 34 -19.5149 2.00000 35 -19.4784 2.00000 36 -19.4719 2.00000 37 -19.2810 2.00000 38 -19.2439 2.00000 39 -19.2160 2.00000 40 -19.2035 2.00000 41 -19.1997 2.00000 42 -19.1942 2.00000 43 -19.1846 2.00000 44 -19.1714 2.00000 45 -19.1694 2.00000 46 -19.1302 2.00000 47 -19.0884 2.00000 48 -19.0795 2.00000 49 -19.0527 2.00000 50 -19.0279 2.00000 51 -19.0272 2.00000 52 -18.9960 2.00000 53 -18.9931 2.00000 54 -18.9907 2.00000 55 -18.9375 2.00000 56 -18.9287 2.00000 57 -18.9248 2.00000 58 -18.9239 2.00000 59 -18.8948 2.00000 60 -18.8754 2.00000 61 -18.8327 2.00000 62 -18.8092 2.00000 63 -13.4066 2.00000 64 -13.4050 2.00000 65 -12.8455 2.00000 66 -12.8404 2.00000 67 -12.7932 2.00000 68 -12.7918 2.00000 69 -12.6737 2.00000 70 -12.6690 2.00000 71 -11.5455 2.00000 72 -11.5452 2.00000 73 -11.5357 2.00000 74 -11.5339 2.00000 75 -11.5001 2.00000 76 -11.5001 2.00000 77 -11.2589 2.00000 78 -11.2577 2.00000 79 -11.2362 2.00000 80 -11.2318 2.00000 81 -11.2234 2.00000 82 -11.2228 2.00000 83 -11.1716 2.00000 84 -11.1636 2.00000 85 -11.1305 2.00000 86 -11.1245 2.00000 87 -11.0995 2.00000 88 -11.0953 2.00000 89 -11.0752 2.00000 90 -11.0706 2.00000 91 -11.0698 2.00000 92 -11.0669 2.00000 93 -11.0511 2.00000 94 -11.0502 2.00000 95 -9.4593 2.00000 96 -9.2927 2.00000 97 -9.2767 2.00000 98 -9.1439 2.00000 99 -9.0893 2.00000 100 -8.9028 2.00000 101 -8.8797 2.00000 102 -8.7260 2.00000 103 -7.9884 2.00000 104 -7.8144 2.00000 105 -7.8044 2.00000 106 -7.6929 2.00000 107 -7.6660 2.00000 108 -7.6520 2.00000 109 -7.6075 2.00000 110 -7.5767 2.00000 111 -7.5157 2.00000 112 -7.4860 2.00000 113 -7.4804 2.00000 114 -7.4727 2.00000 115 -7.4368 2.00000 116 -7.3793 2.00000 117 -7.3712 2.00000 118 -7.3611 2.00000 119 -7.3576 2.00000 120 -7.3219 2.00000 121 -7.2950 2.00000 122 -7.2946 2.00000 123 -7.2034 2.00000 124 -7.0998 2.00000 125 -7.0391 2.00000 126 -7.0160 2.00000 127 -6.9834 2.00000 128 -6.8758 2.00000 129 -6.7929 2.00000 130 -6.7743 2.00000 131 -6.6633 2.00000 132 -6.6544 2.00000 133 -6.6520 2.00000 134 -6.6004 2.00000 135 -6.5825 2.00000 136 -6.4738 2.00000 137 -6.4168 2.00000 138 -6.3979 2.00000 139 -6.3422 2.00000 140 -6.2672 2.00000 141 -6.2608 2.00000 142 -6.2398 2.00000 143 -6.1104 2.00000 144 -6.0999 2.00000 145 -5.9972 2.00000 146 -5.9900 2.00000 147 -5.7931 2.00000 148 -5.7511 2.00000 149 -5.3190 2.00000 150 -5.2870 2.00000 151 -5.0932 2.00000 152 -5.0423 2.00000 153 -4.9347 2.00000 154 -4.9067 2.00000 155 -4.8774 2.00000 156 -4.8075 2.00000 157 -4.7960 2.00000 158 -4.6629 2.00000 159 -4.5291 2.00000 160 -4.5188 2.00000 161 -4.5111 2.00000 162 -4.4605 2.00000 163 -4.3849 2.00000 164 -4.3695 2.00000 165 -4.3447 2.00000 166 -4.3051 2.00000 167 -4.1971 2.00000 168 -4.1902 2.00000 169 -3.7680 2.00000 170 -3.7536 2.00000 171 -3.7365 2.00000 172 -3.6582 2.00000 173 -3.6333 2.00000 174 -3.6142 2.00000 175 -3.5559 2.00000 176 -3.5136 2.00000 177 -3.4824 2.00000 178 -3.4678 2.00000 179 -3.4268 2.00000 180 -3.3607 2.00000 181 -3.3082 2.00000 182 -3.2997 2.00000 183 -3.2965 2.00000 184 -3.2663 2.00000 185 -3.2098 2.00000 186 -3.2020 2.00000 187 -3.1767 2.00000 188 -3.1603 2.00000 189 -3.1476 2.00000 190 -3.1181 2.00000 191 -3.0570 2.00000 192 -3.0099 2.00000 193 -2.9835 2.00000 194 -2.9519 2.00000 195 -2.9363 2.00000 196 -2.8799 2.00000 197 -2.8587 2.00000 198 -2.8448 2.00000 199 -2.8384 2.00000 200 -2.7959 2.00000 201 -2.7919 2.00000 202 -2.6988 2.00000 203 -2.6487 2.00000 204 -2.6387 2.00000 205 -2.5977 2.00000 206 -2.5864 2.00000 207 -2.5594 2.00000 208 -2.5332 2.00000 209 -2.4319 2.00000 210 -2.4171 2.00000 211 -2.2999 2.00000 212 -2.2688 2.00000 213 -2.2508 2.00000 214 -2.2373 2.00000 215 -2.1805 2.00000 216 -2.1756 2.00000 217 -2.1670 2.00000 218 -2.1291 2.00000 219 -2.0841 2.00000 220 -2.0283 2.00000 221 -1.9858 2.00000 222 -1.9105 2.00000 223 -1.8888 2.00000 224 -1.8566 2.00000 225 -1.7605 2.00000 226 -1.7591 2.00000 227 -1.7299 2.00000 228 -1.6861 2.00000 229 -1.5655 2.00000 230 -1.5572 2.00000 231 -1.5262 2.00000 232 -1.5179 2.00000 233 -1.4873 2.00000 234 -1.4839 2.00000 235 -1.3784 2.00000 236 -1.3439 2.00000 237 -1.2810 2.00000 238 -1.2745 2.00000 239 -1.2148 2.00000 240 -1.1984 2.00000 241 -1.1960 2.00000 242 -1.1781 2.00000 243 -1.1632 2.00000 244 -1.1521 2.00000 245 -1.1422 2.00000 246 -1.0972 2.00000 247 -1.0961 2.00000 248 -1.0579 2.00000 249 -1.0562 2.00000 250 -1.0477 2.00000 251 -1.0332 2.00000 252 -1.0040 2.00000 253 -0.9600 2.00000 254 -0.9590 2.00000 255 -0.9492 2.00000 256 -0.9449 2.00000 257 -0.9337 2.00000 258 -0.9139 2.00000 259 -0.9017 2.00000 260 -0.8812 2.00000 261 -0.8752 2.00000 262 -0.8525 2.00000 263 -0.8240 2.00000 264 -0.8204 2.00000 265 -0.7995 2.00000 266 -0.7827 2.00000 267 -0.7624 2.00000 268 -0.7479 2.00000 269 -0.7425 2.00000 270 -0.7297 2.00000 271 -0.6802 2.00000 272 -0.6565 2.00000 273 -0.6439 2.00000 274 -0.6377 2.00000 275 -0.6010 2.00000 276 -0.5970 2.00000 277 -0.5817 2.00000 278 -0.5457 2.00000 279 -0.3107 2.00000 280 -0.3067 2.00000 281 4.6753 0.00000 282 5.8151 0.00000 283 6.0495 0.00000 284 6.3212 0.00000 285 6.4743 0.00000 286 6.5959 0.00000 287 6.6798 0.00000 288 6.6957 0.00000 289 6.8627 0.00000 290 6.9581 0.00000 291 7.0598 0.00000 292 7.0899 0.00000 293 7.1212 0.00000 294 7.2369 0.00000 295 7.2676 0.00000 296 7.2895 0.00000 297 7.3556 0.00000 298 7.4629 0.00000 299 7.5216 0.00000 300 7.6199 0.00000 301 7.6642 0.00000 302 7.6643 0.00000 303 7.7191 0.00000 304 7.7621 0.00000 305 7.7796 0.00000 306 7.8545 0.00000 307 7.8839 0.00000 308 7.8945 0.00000 309 7.9319 0.00000 310 7.9985 0.00000 311 8.0206 0.00000 312 8.0528 0.00000 313 8.0687 0.00000 314 8.0963 0.00000 315 8.1383 0.00000 316 8.1417 0.00000 317 8.1672 0.00000 318 8.2000 0.00000 319 8.2048 0.00000 320 8.2490 0.00000 321 8.2501 0.00000 322 8.3208 0.00000 323 8.3289 0.00000 324 8.4089 0.00000 325 8.4356 0.00000 326 8.4373 0.00000 327 8.4860 0.00000 328 8.5262 0.00000 329 8.5767 0.00000 330 8.6248 0.00000 331 8.6272 0.00000 332 8.6382 0.00000 333 8.6557 0.00000 334 8.7008 0.00000 335 8.7228 0.00000 336 8.7529 0.00000 337 8.7980 0.00000 338 8.8249 0.00000 339 8.8661 0.00000 340 8.8746 0.00000 341 8.8927 0.00000 342 8.9558 0.00000 343 8.9645 0.00000 344 9.0049 0.00000 345 9.0167 0.00000 346 9.0429 0.00000 347 9.0854 0.00000 348 9.1041 0.00000 349 9.1319 0.00000 350 9.1685 0.00000 351 9.2056 0.00000 352 9.2743 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0295 2.00000 2 -28.0295 2.00000 3 -27.7307 2.00000 4 -27.7307 2.00000 5 -27.5796 2.00000 6 -27.5796 2.00000 7 -27.5714 2.00000 8 -27.5714 2.00000 9 -23.4405 2.00000 10 -23.4319 2.00000 11 -23.3842 2.00000 12 -23.3784 2.00000 13 -23.1940 2.00000 14 -23.1875 2.00000 15 -23.1261 2.00000 16 -23.1227 2.00000 17 -19.9077 2.00000 18 -19.8658 2.00000 19 -19.8401 2.00000 20 -19.8053 2.00000 21 -19.7467 2.00000 22 -19.7352 2.00000 23 -19.7229 2.00000 24 -19.7143 2.00000 25 -19.6592 2.00000 26 -19.6527 2.00000 27 -19.6415 2.00000 28 -19.6337 2.00000 29 -19.6260 2.00000 30 -19.6049 2.00000 31 -19.5329 2.00000 32 -19.5286 2.00000 33 -19.5161 2.00000 34 -19.5154 2.00000 35 -19.4752 2.00000 36 -19.4748 2.00000 37 -19.2786 2.00000 38 -19.2460 2.00000 39 -19.2155 2.00000 40 -19.2046 2.00000 41 -19.1994 2.00000 42 -19.1975 2.00000 43 -19.1850 2.00000 44 -19.1718 2.00000 45 -19.1716 2.00000 46 -19.1286 2.00000 47 -19.0859 2.00000 48 -19.0664 2.00000 49 -19.0573 2.00000 50 -19.0352 2.00000 51 -19.0258 2.00000 52 -18.9959 2.00000 53 -18.9950 2.00000 54 -18.9901 2.00000 55 -18.9383 2.00000 56 -18.9277 2.00000 57 -18.9250 2.00000 58 -18.9236 2.00000 59 -18.8946 2.00000 60 -18.8753 2.00000 61 -18.8325 2.00000 62 -18.8096 2.00000 63 -13.4058 2.00000 64 -13.4057 2.00000 65 -12.8435 2.00000 66 -12.8425 2.00000 67 -12.7928 2.00000 68 -12.7922 2.00000 69 -12.6714 2.00000 70 -12.6710 2.00000 71 -11.5456 2.00000 72 -11.5453 2.00000 73 -11.5352 2.00000 74 -11.5344 2.00000 75 -11.5002 2.00000 76 -11.5000 2.00000 77 -11.2584 2.00000 78 -11.2583 2.00000 79 -11.2350 2.00000 80 -11.2345 2.00000 81 -11.2230 2.00000 82 -11.2224 2.00000 83 -11.1677 2.00000 84 -11.1676 2.00000 85 -11.1275 2.00000 86 -11.1274 2.00000 87 -11.0973 2.00000 88 -11.0973 2.00000 89 -11.0737 2.00000 90 -11.0735 2.00000 91 -11.0678 2.00000 92 -11.0677 2.00000 93 -11.0507 2.00000 94 -11.0507 2.00000 95 -9.4437 2.00000 96 -9.3404 2.00000 97 -9.2528 2.00000 98 -9.1422 2.00000 99 -9.0496 2.00000 100 -8.9719 2.00000 101 -8.8268 2.00000 102 -8.7453 2.00000 103 -7.9752 2.00000 104 -7.8494 2.00000 105 -7.8054 2.00000 106 -7.6683 2.00000 107 -7.6651 2.00000 108 -7.6434 2.00000 109 -7.5979 2.00000 110 -7.5948 2.00000 111 -7.5170 2.00000 112 -7.4955 2.00000 113 -7.4583 2.00000 114 -7.4456 2.00000 115 -7.4239 2.00000 116 -7.4130 2.00000 117 -7.3814 2.00000 118 -7.3703 2.00000 119 -7.3457 2.00000 120 -7.3439 2.00000 121 -7.2869 2.00000 122 -7.2732 2.00000 123 -7.1806 2.00000 124 -7.1080 2.00000 125 -7.0481 2.00000 126 -7.0272 2.00000 127 -6.9972 2.00000 128 -6.9426 2.00000 129 -6.7492 2.00000 130 -6.7353 2.00000 131 -6.7023 2.00000 132 -6.6612 2.00000 133 -6.6250 2.00000 134 -6.6048 2.00000 135 -6.5446 2.00000 136 -6.4684 2.00000 137 -6.4484 2.00000 138 -6.4192 2.00000 139 -6.3207 2.00000 140 -6.2702 2.00000 141 -6.2560 2.00000 142 -6.2508 2.00000 143 -6.1051 2.00000 144 -6.1028 2.00000 145 -5.9978 2.00000 146 -5.9866 2.00000 147 -5.7815 2.00000 148 -5.7624 2.00000 149 -5.3078 2.00000 150 -5.2952 2.00000 151 -5.1117 2.00000 152 -5.0380 2.00000 153 -4.9448 2.00000 154 -4.8878 2.00000 155 -4.8577 2.00000 156 -4.8247 2.00000 157 -4.7434 2.00000 158 -4.7159 2.00000 159 -4.5408 2.00000 160 -4.5277 2.00000 161 -4.4578 2.00000 162 -4.4480 2.00000 163 -4.3936 2.00000 164 -4.3851 2.00000 165 -4.3382 2.00000 166 -4.3316 2.00000 167 -4.2052 2.00000 168 -4.1887 2.00000 169 -3.7760 2.00000 170 -3.7707 2.00000 171 -3.7109 2.00000 172 -3.6603 2.00000 173 -3.6425 2.00000 174 -3.5887 2.00000 175 -3.5712 2.00000 176 -3.5326 2.00000 177 -3.4949 2.00000 178 -3.4625 2.00000 179 -3.3971 2.00000 180 -3.3947 2.00000 181 -3.3131 2.00000 182 -3.2956 2.00000 183 -3.2726 2.00000 184 -3.2527 2.00000 185 -3.2085 2.00000 186 -3.1888 2.00000 187 -3.1846 2.00000 188 -3.1728 2.00000 189 -3.1430 2.00000 190 -3.1165 2.00000 191 -3.0659 2.00000 192 -2.9864 2.00000 193 -2.9846 2.00000 194 -2.9397 2.00000 195 -2.9298 2.00000 196 -2.9104 2.00000 197 -2.8954 2.00000 198 -2.8730 2.00000 199 -2.8202 2.00000 200 -2.7886 2.00000 201 -2.7258 2.00000 202 -2.7205 2.00000 203 -2.6467 2.00000 204 -2.6289 2.00000 205 -2.5994 2.00000 206 -2.5909 2.00000 207 -2.5485 2.00000 208 -2.5337 2.00000 209 -2.4438 2.00000 210 -2.4122 2.00000 211 -2.2910 2.00000 212 -2.2892 2.00000 213 -2.2231 2.00000 214 -2.2207 2.00000 215 -2.1984 2.00000 216 -2.1813 2.00000 217 -2.1649 2.00000 218 -2.1360 2.00000 219 -2.0976 2.00000 220 -2.0614 2.00000 221 -1.9327 2.00000 222 -1.9027 2.00000 223 -1.8964 2.00000 224 -1.8704 2.00000 225 -1.7646 2.00000 226 -1.7638 2.00000 227 -1.7215 2.00000 228 -1.7072 2.00000 229 -1.5589 2.00000 230 -1.5581 2.00000 231 -1.5216 2.00000 232 -1.5132 2.00000 233 -1.4988 2.00000 234 -1.4505 2.00000 235 -1.3711 2.00000 236 -1.3653 2.00000 237 -1.2902 2.00000 238 -1.2508 2.00000 239 -1.2141 2.00000 240 -1.2011 2.00000 241 -1.1984 2.00000 242 -1.1804 2.00000 243 -1.1589 2.00000 244 -1.1464 2.00000 245 -1.1391 2.00000 246 -1.1090 2.00000 247 -1.1050 2.00000 248 -1.0935 2.00000 249 -1.0322 2.00000 250 -1.0296 2.00000 251 -1.0249 2.00000 252 -1.0112 2.00000 253 -0.9878 2.00000 254 -0.9779 2.00000 255 -0.9472 2.00000 256 -0.9445 2.00000 257 -0.9287 2.00000 258 -0.9099 2.00000 259 -0.8996 2.00000 260 -0.8727 2.00000 261 -0.8677 2.00000 262 -0.8368 2.00000 263 -0.8135 2.00000 264 -0.8103 2.00000 265 -0.8069 2.00000 266 -0.7820 2.00000 267 -0.7814 2.00000 268 -0.7529 2.00000 269 -0.7438 2.00000 270 -0.7319 2.00000 271 -0.7070 2.00000 272 -0.6589 2.00000 273 -0.6525 2.00000 274 -0.6359 2.00000 275 -0.5988 2.00000 276 -0.5776 2.00000 277 -0.5692 2.00000 278 -0.5439 2.00000 279 -0.3186 2.00000 280 -0.3131 2.00000 281 5.0537 0.00000 282 5.1763 0.00000 283 6.1274 0.00000 284 6.2256 0.00000 285 6.4933 0.00000 286 6.6574 0.00000 287 6.6966 0.00000 288 6.7172 0.00000 289 6.9222 0.00000 290 6.9766 0.00000 291 7.1494 0.00000 292 7.1728 0.00000 293 7.2661 0.00000 294 7.2727 0.00000 295 7.2959 0.00000 296 7.3153 0.00000 297 7.3853 0.00000 298 7.5083 0.00000 299 7.5371 0.00000 300 7.5804 0.00000 301 7.6321 0.00000 302 7.6525 0.00000 303 7.6924 0.00000 304 7.7390 0.00000 305 7.7491 0.00000 306 7.8213 0.00000 307 7.8831 0.00000 308 7.8988 0.00000 309 7.8995 0.00000 310 7.9398 0.00000 311 7.9523 0.00000 312 8.0042 0.00000 313 8.0370 0.00000 314 8.0781 0.00000 315 8.1098 0.00000 316 8.1256 0.00000 317 8.1458 0.00000 318 8.1854 0.00000 319 8.2336 0.00000 320 8.2469 0.00000 321 8.3055 0.00000 322 8.3590 0.00000 323 8.3611 0.00000 324 8.4112 0.00000 325 8.4254 0.00000 326 8.4769 0.00000 327 8.4875 0.00000 328 8.5023 0.00000 329 8.5303 0.00000 330 8.5513 0.00000 331 8.5835 0.00000 332 8.6293 0.00000 333 8.6371 0.00000 334 8.6709 0.00000 335 8.7016 0.00000 336 8.7406 0.00000 337 8.7790 0.00000 338 8.8308 0.00000 339 8.8676 0.00000 340 8.8682 0.00000 341 8.9350 0.00000 342 8.9500 0.00000 343 8.9678 0.00000 344 9.0002 0.00000 345 9.0044 0.00000 346 9.0548 0.00000 347 9.0872 0.00000 348 9.1525 0.00000 349 9.1742 0.00000 350 9.1790 0.00000 351 9.2190 0.00000 352 9.2232 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0295 2.00000 2 -28.0295 2.00000 3 -27.7307 2.00000 4 -27.7307 2.00000 5 -27.5796 2.00000 6 -27.5796 2.00000 7 -27.5714 2.00000 8 -27.5713 2.00000 9 -23.4397 2.00000 10 -23.4327 2.00000 11 -23.3851 2.00000 12 -23.3775 2.00000 13 -23.1945 2.00000 14 -23.1870 2.00000 15 -23.1256 2.00000 16 -23.1234 2.00000 17 -19.9081 2.00000 18 -19.8668 2.00000 19 -19.8398 2.00000 20 -19.8014 2.00000 21 -19.7362 2.00000 22 -19.7350 2.00000 23 -19.7347 2.00000 24 -19.7202 2.00000 25 -19.6585 2.00000 26 -19.6545 2.00000 27 -19.6380 2.00000 28 -19.6322 2.00000 29 -19.6223 2.00000 30 -19.6102 2.00000 31 -19.5324 2.00000 32 -19.5277 2.00000 33 -19.5177 2.00000 34 -19.5144 2.00000 35 -19.4758 2.00000 36 -19.4743 2.00000 37 -19.2752 2.00000 38 -19.2478 2.00000 39 -19.2169 2.00000 40 -19.2061 2.00000 41 -19.2041 2.00000 42 -19.1911 2.00000 43 -19.1903 2.00000 44 -19.1738 2.00000 45 -19.1710 2.00000 46 -19.1270 2.00000 47 -19.0715 2.00000 48 -19.0635 2.00000 49 -19.0593 2.00000 50 -19.0459 2.00000 51 -19.0289 2.00000 52 -18.9965 2.00000 53 -18.9942 2.00000 54 -18.9886 2.00000 55 -18.9390 2.00000 56 -18.9272 2.00000 57 -18.9252 2.00000 58 -18.9231 2.00000 59 -18.8944 2.00000 60 -18.8752 2.00000 61 -18.8325 2.00000 62 -18.8098 2.00000 63 -13.4065 2.00000 64 -13.4050 2.00000 65 -12.8461 2.00000 66 -12.8399 2.00000 67 -12.7930 2.00000 68 -12.7918 2.00000 69 -12.6739 2.00000 70 -12.6686 2.00000 71 -11.5460 2.00000 72 -11.5451 2.00000 73 -11.5350 2.00000 74 -11.5346 2.00000 75 -11.5002 2.00000 76 -11.5000 2.00000 77 -11.2588 2.00000 78 -11.2578 2.00000 79 -11.2357 2.00000 80 -11.2328 2.00000 81 -11.2237 2.00000 82 -11.2229 2.00000 83 -11.1722 2.00000 84 -11.1628 2.00000 85 -11.1299 2.00000 86 -11.1259 2.00000 87 -11.0998 2.00000 88 -11.0950 2.00000 89 -11.0756 2.00000 90 -11.0701 2.00000 91 -11.0694 2.00000 92 -11.0674 2.00000 93 -11.0509 2.00000 94 -11.0505 2.00000 95 -9.4649 2.00000 96 -9.2801 2.00000 97 -9.2602 2.00000 98 -9.1182 2.00000 99 -9.1133 2.00000 100 -8.9376 2.00000 101 -8.9141 2.00000 102 -8.6778 2.00000 103 -7.9808 2.00000 104 -7.8304 2.00000 105 -7.8124 2.00000 106 -7.7063 2.00000 107 -7.6562 2.00000 108 -7.6412 2.00000 109 -7.6313 2.00000 110 -7.5537 2.00000 111 -7.4964 2.00000 112 -7.4927 2.00000 113 -7.4661 2.00000 114 -7.4406 2.00000 115 -7.4217 2.00000 116 -7.4202 2.00000 117 -7.3795 2.00000 118 -7.3698 2.00000 119 -7.3492 2.00000 120 -7.3376 2.00000 121 -7.2875 2.00000 122 -7.2719 2.00000 123 -7.2129 2.00000 124 -7.1105 2.00000 125 -7.0294 2.00000 126 -7.0250 2.00000 127 -7.0002 2.00000 128 -6.8969 2.00000 129 -6.8045 2.00000 130 -6.7861 2.00000 131 -6.6592 2.00000 132 -6.6545 2.00000 133 -6.6039 2.00000 134 -6.5920 2.00000 135 -6.5568 2.00000 136 -6.4842 2.00000 137 -6.4465 2.00000 138 -6.4243 2.00000 139 -6.3291 2.00000 140 -6.2581 2.00000 141 -6.2519 2.00000 142 -6.2466 2.00000 143 -6.1157 2.00000 144 -6.0957 2.00000 145 -6.0095 2.00000 146 -5.9713 2.00000 147 -5.7751 2.00000 148 -5.7707 2.00000 149 -5.3367 2.00000 150 -5.2503 2.00000 151 -5.1297 2.00000 152 -5.0337 2.00000 153 -4.9513 2.00000 154 -4.9027 2.00000 155 -4.8564 2.00000 156 -4.8015 2.00000 157 -4.7569 2.00000 158 -4.6808 2.00000 159 -4.5814 2.00000 160 -4.5218 2.00000 161 -4.4913 2.00000 162 -4.3972 2.00000 163 -4.3797 2.00000 164 -4.3709 2.00000 165 -4.3634 2.00000 166 -4.3484 2.00000 167 -4.2103 2.00000 168 -4.1869 2.00000 169 -3.7918 2.00000 170 -3.7431 2.00000 171 -3.7366 2.00000 172 -3.6715 2.00000 173 -3.6283 2.00000 174 -3.6067 2.00000 175 -3.5274 2.00000 176 -3.5226 2.00000 177 -3.5129 2.00000 178 -3.4466 2.00000 179 -3.4095 2.00000 180 -3.3989 2.00000 181 -3.3407 2.00000 182 -3.2902 2.00000 183 -3.2740 2.00000 184 -3.2527 2.00000 185 -3.2317 2.00000 186 -3.1792 2.00000 187 -3.1727 2.00000 188 -3.1607 2.00000 189 -3.1340 2.00000 190 -3.1117 2.00000 191 -3.0630 2.00000 192 -3.0107 2.00000 193 -2.9760 2.00000 194 -2.9683 2.00000 195 -2.9029 2.00000 196 -2.8951 2.00000 197 -2.8917 2.00000 198 -2.8656 2.00000 199 -2.8016 2.00000 200 -2.7949 2.00000 201 -2.7387 2.00000 202 -2.7047 2.00000 203 -2.6409 2.00000 204 -2.6083 2.00000 205 -2.6076 2.00000 206 -2.5980 2.00000 207 -2.5912 2.00000 208 -2.5182 2.00000 209 -2.4563 2.00000 210 -2.4038 2.00000 211 -2.3150 2.00000 212 -2.2665 2.00000 213 -2.2304 2.00000 214 -2.2050 2.00000 215 -2.2039 2.00000 216 -2.1812 2.00000 217 -2.1761 2.00000 218 -2.1258 2.00000 219 -2.0681 2.00000 220 -2.0246 2.00000 221 -1.9944 2.00000 222 -1.9113 2.00000 223 -1.8974 2.00000 224 -1.8576 2.00000 225 -1.7752 2.00000 226 -1.7576 2.00000 227 -1.7535 2.00000 228 -1.6947 2.00000 229 -1.5621 2.00000 230 -1.5463 2.00000 231 -1.5183 2.00000 232 -1.5041 2.00000 233 -1.5018 2.00000 234 -1.4483 2.00000 235 -1.3694 2.00000 236 -1.3656 2.00000 237 -1.2910 2.00000 238 -1.2483 2.00000 239 -1.2336 2.00000 240 -1.2264 2.00000 241 -1.2147 2.00000 242 -1.1738 2.00000 243 -1.1554 2.00000 244 -1.1414 2.00000 245 -1.1262 2.00000 246 -1.1115 2.00000 247 -1.0650 2.00000 248 -1.0627 2.00000 249 -1.0590 2.00000 250 -1.0440 2.00000 251 -1.0378 2.00000 252 -1.0094 2.00000 253 -0.9921 2.00000 254 -0.9504 2.00000 255 -0.9381 2.00000 256 -0.9366 2.00000 257 -0.9269 2.00000 258 -0.9246 2.00000 259 -0.9123 2.00000 260 -0.8917 2.00000 261 -0.8634 2.00000 262 -0.8430 2.00000 263 -0.8303 2.00000 264 -0.8236 2.00000 265 -0.8196 2.00000 266 -0.7655 2.00000 267 -0.7646 2.00000 268 -0.7497 2.00000 269 -0.7469 2.00000 270 -0.7155 2.00000 271 -0.7062 2.00000 272 -0.6676 2.00000 273 -0.6472 2.00000 274 -0.6400 2.00000 275 -0.5996 2.00000 276 -0.5854 2.00000 277 -0.5743 2.00000 278 -0.5334 2.00000 279 -0.3166 2.00000 280 -0.3099 2.00000 281 5.2529 0.00000 282 5.4157 0.00000 283 5.4365 0.00000 284 5.9984 0.00000 285 6.6420 0.00000 286 6.6465 0.00000 287 6.8535 0.00000 288 6.9543 0.00000 289 7.0154 0.00000 290 7.0594 0.00000 291 7.0757 0.00000 292 7.1645 0.00000 293 7.2819 0.00000 294 7.2988 0.00000 295 7.3632 0.00000 296 7.3637 0.00000 297 7.3729 0.00000 298 7.4405 0.00000 299 7.4540 0.00000 300 7.5359 0.00000 301 7.5779 0.00000 302 7.7405 0.00000 303 7.7466 0.00000 304 7.7932 0.00000 305 7.8177 0.00000 306 7.8219 0.00000 307 7.8512 0.00000 308 7.8662 0.00000 309 7.9146 0.00000 310 7.9458 0.00000 311 7.9811 0.00000 312 7.9844 0.00000 313 8.0495 0.00000 314 8.0560 0.00000 315 8.0836 0.00000 316 8.1201 0.00000 317 8.1223 0.00000 318 8.1250 0.00000 319 8.1329 0.00000 320 8.1875 0.00000 321 8.2562 0.00000 322 8.3303 0.00000 323 8.3900 0.00000 324 8.4089 0.00000 325 8.4351 0.00000 326 8.4836 0.00000 327 8.4881 0.00000 328 8.5118 0.00000 329 8.5172 0.00000 330 8.5880 0.00000 331 8.6394 0.00000 332 8.6480 0.00000 333 8.6709 0.00000 334 8.6951 0.00000 335 8.7086 0.00000 336 8.7658 0.00000 337 8.7738 0.00000 338 8.7959 0.00000 339 8.8263 0.00000 340 8.8610 0.00000 341 8.8848 0.00000 342 8.8874 0.00000 343 8.9171 0.00000 344 8.9833 0.00000 345 9.0160 0.00000 346 9.0451 0.00000 347 9.1018 0.00000 348 9.1088 0.00000 349 9.1363 0.00000 350 9.1420 0.00000 351 9.1837 0.00000 352 9.2108 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0295 2.00000 2 -28.0295 2.00000 3 -27.7307 2.00000 4 -27.7307 2.00000 5 -27.5796 2.00000 6 -27.5796 2.00000 7 -27.5714 2.00000 8 -27.5713 2.00000 9 -23.4409 2.00000 10 -23.4306 2.00000 11 -23.3831 2.00000 12 -23.3790 2.00000 13 -23.1938 2.00000 14 -23.1886 2.00000 15 -23.1269 2.00000 16 -23.1223 2.00000 17 -19.9171 2.00000 18 -19.8622 2.00000 19 -19.8587 2.00000 20 -19.7763 2.00000 21 -19.7450 2.00000 22 -19.7423 2.00000 23 -19.7294 2.00000 24 -19.7074 2.00000 25 -19.6594 2.00000 26 -19.6583 2.00000 27 -19.6500 2.00000 28 -19.6246 2.00000 29 -19.6135 2.00000 30 -19.6042 2.00000 31 -19.5315 2.00000 32 -19.5282 2.00000 33 -19.5178 2.00000 34 -19.5146 2.00000 35 -19.4780 2.00000 36 -19.4739 2.00000 37 -19.2771 2.00000 38 -19.2423 2.00000 39 -19.2150 2.00000 40 -19.2035 2.00000 41 -19.2005 2.00000 42 -19.1944 2.00000 43 -19.1848 2.00000 44 -19.1691 2.00000 45 -19.1648 2.00000 46 -19.1309 2.00000 47 -19.0878 2.00000 48 -19.0846 2.00000 49 -19.0534 2.00000 50 -19.0338 2.00000 51 -19.0214 2.00000 52 -19.0003 2.00000 53 -18.9936 2.00000 54 -18.9933 2.00000 55 -18.9381 2.00000 56 -18.9295 2.00000 57 -18.9280 2.00000 58 -18.9249 2.00000 59 -18.8935 2.00000 60 -18.8732 2.00000 61 -18.8331 2.00000 62 -18.8100 2.00000 63 -13.4084 2.00000 64 -13.4080 2.00000 65 -12.8446 2.00000 66 -12.8391 2.00000 67 -12.7883 2.00000 68 -12.7878 2.00000 69 -12.6743 2.00000 70 -12.6677 2.00000 71 -11.5464 2.00000 72 -11.5457 2.00000 73 -11.5362 2.00000 74 -11.5342 2.00000 75 -11.5040 2.00000 76 -11.5035 2.00000 77 -11.2584 2.00000 78 -11.2574 2.00000 79 -11.2365 2.00000 80 -11.2319 2.00000 81 -11.2234 2.00000 82 -11.2224 2.00000 83 -11.1733 2.00000 84 -11.1644 2.00000 85 -11.1304 2.00000 86 -11.1245 2.00000 87 -11.0994 2.00000 88 -11.0948 2.00000 89 -11.0742 2.00000 90 -11.0700 2.00000 91 -11.0700 2.00000 92 -11.0681 2.00000 93 -11.0509 2.00000 94 -11.0495 2.00000 95 -9.3950 2.00000 96 -9.2167 2.00000 97 -9.2022 2.00000 98 -9.1947 2.00000 99 -9.0229 2.00000 100 -8.9925 2.00000 101 -8.9705 2.00000 102 -8.8168 2.00000 103 -7.9664 2.00000 104 -7.9088 2.00000 105 -7.8576 2.00000 106 -7.6886 2.00000 107 -7.6808 2.00000 108 -7.6532 2.00000 109 -7.5579 2.00000 110 -7.5564 2.00000 111 -7.5219 2.00000 112 -7.4872 2.00000 113 -7.4718 2.00000 114 -7.4697 2.00000 115 -7.4530 2.00000 116 -7.4055 2.00000 117 -7.3947 2.00000 118 -7.3604 2.00000 119 -7.3458 2.00000 120 -7.2928 2.00000 121 -7.2787 2.00000 122 -7.2331 2.00000 123 -7.1854 2.00000 124 -7.1308 2.00000 125 -7.0911 2.00000 126 -6.9702 2.00000 127 -6.9134 2.00000 128 -6.9087 2.00000 129 -6.7757 2.00000 130 -6.7385 2.00000 131 -6.7017 2.00000 132 -6.6573 2.00000 133 -6.6103 2.00000 134 -6.5792 2.00000 135 -6.5601 2.00000 136 -6.4724 2.00000 137 -6.3839 2.00000 138 -6.3754 2.00000 139 -6.3456 2.00000 140 -6.3043 2.00000 141 -6.2981 2.00000 142 -6.1933 2.00000 143 -6.1663 2.00000 144 -6.1421 2.00000 145 -5.9997 2.00000 146 -5.9792 2.00000 147 -5.7827 2.00000 148 -5.7461 2.00000 149 -5.3229 2.00000 150 -5.2593 2.00000 151 -5.0577 2.00000 152 -5.0504 2.00000 153 -4.9409 2.00000 154 -4.9278 2.00000 155 -4.8474 2.00000 156 -4.8249 2.00000 157 -4.7855 2.00000 158 -4.6585 2.00000 159 -4.5489 2.00000 160 -4.4981 2.00000 161 -4.4959 2.00000 162 -4.4439 2.00000 163 -4.4385 2.00000 164 -4.3873 2.00000 165 -4.3401 2.00000 166 -4.3357 2.00000 167 -4.2735 2.00000 168 -4.2478 2.00000 169 -3.7860 2.00000 170 -3.7494 2.00000 171 -3.7480 2.00000 172 -3.6256 2.00000 173 -3.6175 2.00000 174 -3.5530 2.00000 175 -3.4778 2.00000 176 -3.4355 2.00000 177 -3.4132 2.00000 178 -3.3899 2.00000 179 -3.3652 2.00000 180 -3.3413 2.00000 181 -3.3376 2.00000 182 -3.2626 2.00000 183 -3.2501 2.00000 184 -3.2497 2.00000 185 -3.1889 2.00000 186 -3.1879 2.00000 187 -3.1871 2.00000 188 -3.1496 2.00000 189 -3.1492 2.00000 190 -3.1141 2.00000 191 -3.1083 2.00000 192 -3.0942 2.00000 193 -3.0159 2.00000 194 -2.9989 2.00000 195 -2.9736 2.00000 196 -2.9313 2.00000 197 -2.8915 2.00000 198 -2.8786 2.00000 199 -2.8654 2.00000 200 -2.8142 2.00000 201 -2.7563 2.00000 202 -2.6820 2.00000 203 -2.6622 2.00000 204 -2.6600 2.00000 205 -2.6557 2.00000 206 -2.6431 2.00000 207 -2.5921 2.00000 208 -2.5657 2.00000 209 -2.4291 2.00000 210 -2.4154 2.00000 211 -2.3020 2.00000 212 -2.2468 2.00000 213 -2.2372 2.00000 214 -2.2101 2.00000 215 -2.2074 2.00000 216 -2.1748 2.00000 217 -2.1500 2.00000 218 -2.0842 2.00000 219 -1.9991 2.00000 220 -1.9831 2.00000 221 -1.9474 2.00000 222 -1.9031 2.00000 223 -1.8946 2.00000 224 -1.8847 2.00000 225 -1.7507 2.00000 226 -1.7380 2.00000 227 -1.7353 2.00000 228 -1.7297 2.00000 229 -1.5408 2.00000 230 -1.5406 2.00000 231 -1.5165 2.00000 232 -1.5145 2.00000 233 -1.5078 2.00000 234 -1.4625 2.00000 235 -1.3972 2.00000 236 -1.3828 2.00000 237 -1.2879 2.00000 238 -1.2737 2.00000 239 -1.2291 2.00000 240 -1.1977 2.00000 241 -1.1923 2.00000 242 -1.1511 2.00000 243 -1.1496 2.00000 244 -1.1429 2.00000 245 -1.1364 2.00000 246 -1.1089 2.00000 247 -1.0824 2.00000 248 -1.0735 2.00000 249 -1.0477 2.00000 250 -1.0345 2.00000 251 -1.0041 2.00000 252 -1.0029 2.00000 253 -0.9687 2.00000 254 -0.9486 2.00000 255 -0.9438 2.00000 256 -0.9426 2.00000 257 -0.9395 2.00000 258 -0.9392 2.00000 259 -0.9278 2.00000 260 -0.8990 2.00000 261 -0.8874 2.00000 262 -0.8694 2.00000 263 -0.8419 2.00000 264 -0.8388 2.00000 265 -0.8331 2.00000 266 -0.7821 2.00000 267 -0.7547 2.00000 268 -0.7395 2.00000 269 -0.7332 2.00000 270 -0.7259 2.00000 271 -0.7245 2.00000 272 -0.6805 2.00000 273 -0.6607 2.00000 274 -0.6392 2.00000 275 -0.6315 2.00000 276 -0.5925 2.00000 277 -0.5851 2.00000 278 -0.5422 2.00000 279 -0.3163 2.00000 280 -0.2957 2.00000 281 5.2842 0.00000 282 5.4492 0.00000 283 6.2502 0.00000 284 6.2591 0.00000 285 6.3804 0.00000 286 6.5064 0.00000 287 6.6575 0.00000 288 6.7855 0.00000 289 6.8254 0.00000 290 6.8608 0.00000 291 7.0067 0.00000 292 7.0536 0.00000 293 7.0674 0.00000 294 7.1693 0.00000 295 7.2605 0.00000 296 7.2831 0.00000 297 7.2832 0.00000 298 7.3633 0.00000 299 7.3801 0.00000 300 7.5437 0.00000 301 7.6220 0.00000 302 7.6253 0.00000 303 7.7072 0.00000 304 7.7658 0.00000 305 7.7686 0.00000 306 7.8027 0.00000 307 7.8666 0.00000 308 7.9225 0.00000 309 7.9946 0.00000 310 7.9962 0.00000 311 8.0182 0.00000 312 8.0475 0.00000 313 8.0571 0.00000 314 8.1077 0.00000 315 8.1186 0.00000 316 8.2013 0.00000 317 8.2113 0.00000 318 8.2479 0.00000 319 8.2684 0.00000 320 8.2856 0.00000 321 8.3314 0.00000 322 8.3329 0.00000 323 8.4136 0.00000 324 8.4356 0.00000 325 8.4575 0.00000 326 8.4629 0.00000 327 8.4867 0.00000 328 8.5682 0.00000 329 8.5761 0.00000 330 8.5972 0.00000 331 8.6464 0.00000 332 8.6964 0.00000 333 8.7472 0.00000 334 8.7615 0.00000 335 8.7795 0.00000 336 8.8095 0.00000 337 8.8272 0.00000 338 8.8516 0.00000 339 8.8715 0.00000 340 8.8775 0.00000 341 8.9077 0.00000 342 8.9220 0.00000 343 8.9359 0.00000 344 8.9542 0.00000 345 9.0201 0.00000 346 9.0483 0.00000 347 9.0754 0.00000 348 9.0762 0.00000 349 9.1112 0.00000 350 9.1181 0.00000 351 9.1889 0.00000 352 9.2345 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0295 2.00000 2 -28.0295 2.00000 3 -27.7307 2.00000 4 -27.7307 2.00000 5 -27.5796 2.00000 6 -27.5796 2.00000 7 -27.5714 2.00000 8 -27.5714 2.00000 9 -23.4401 2.00000 10 -23.4315 2.00000 11 -23.3841 2.00000 12 -23.3781 2.00000 13 -23.1944 2.00000 14 -23.1880 2.00000 15 -23.1264 2.00000 16 -23.1230 2.00000 17 -19.9170 2.00000 18 -19.8625 2.00000 19 -19.8587 2.00000 20 -19.7782 2.00000 21 -19.7405 2.00000 22 -19.7392 2.00000 23 -19.7300 2.00000 24 -19.7113 2.00000 25 -19.6694 2.00000 26 -19.6517 2.00000 27 -19.6510 2.00000 28 -19.6247 2.00000 29 -19.6097 2.00000 30 -19.6063 2.00000 31 -19.5326 2.00000 32 -19.5280 2.00000 33 -19.5164 2.00000 34 -19.5156 2.00000 35 -19.4761 2.00000 36 -19.4753 2.00000 37 -19.2741 2.00000 38 -19.2454 2.00000 39 -19.2158 2.00000 40 -19.2033 2.00000 41 -19.1992 2.00000 42 -19.1973 2.00000 43 -19.1861 2.00000 44 -19.1699 2.00000 45 -19.1670 2.00000 46 -19.1298 2.00000 47 -19.0846 2.00000 48 -19.0701 2.00000 49 -19.0577 2.00000 50 -19.0461 2.00000 51 -19.0191 2.00000 52 -19.0011 2.00000 53 -18.9934 2.00000 54 -18.9921 2.00000 55 -18.9389 2.00000 56 -18.9303 2.00000 57 -18.9277 2.00000 58 -18.9238 2.00000 59 -18.8932 2.00000 60 -18.8735 2.00000 61 -18.8330 2.00000 62 -18.8105 2.00000 63 -13.4083 2.00000 64 -13.4081 2.00000 65 -12.8421 2.00000 66 -12.8417 2.00000 67 -12.7882 2.00000 68 -12.7879 2.00000 69 -12.6709 2.00000 70 -12.6708 2.00000 71 -11.5463 2.00000 72 -11.5460 2.00000 73 -11.5355 2.00000 74 -11.5348 2.00000 75 -11.5039 2.00000 76 -11.5036 2.00000 77 -11.2580 2.00000 78 -11.2579 2.00000 79 -11.2351 2.00000 80 -11.2346 2.00000 81 -11.2229 2.00000 82 -11.2223 2.00000 83 -11.1690 2.00000 84 -11.1689 2.00000 85 -11.1275 2.00000 86 -11.1273 2.00000 87 -11.0971 2.00000 88 -11.0970 2.00000 89 -11.0729 2.00000 90 -11.0727 2.00000 91 -11.0685 2.00000 92 -11.0685 2.00000 93 -11.0503 2.00000 94 -11.0502 2.00000 95 -9.3982 2.00000 96 -9.2131 2.00000 97 -9.1964 2.00000 98 -9.1880 2.00000 99 -9.0208 2.00000 100 -9.0095 2.00000 101 -8.9735 2.00000 102 -8.8115 2.00000 103 -7.9667 2.00000 104 -7.9099 2.00000 105 -7.8534 2.00000 106 -7.6968 2.00000 107 -7.6894 2.00000 108 -7.6201 2.00000 109 -7.5880 2.00000 110 -7.5610 2.00000 111 -7.5399 2.00000 112 -7.4899 2.00000 113 -7.4707 2.00000 114 -7.4511 2.00000 115 -7.4167 2.00000 116 -7.4161 2.00000 117 -7.3945 2.00000 118 -7.3683 2.00000 119 -7.3359 2.00000 120 -7.2972 2.00000 121 -7.2708 2.00000 122 -7.2334 2.00000 123 -7.1886 2.00000 124 -7.1331 2.00000 125 -7.1022 2.00000 126 -6.9650 2.00000 127 -6.9207 2.00000 128 -6.8922 2.00000 129 -6.7617 2.00000 130 -6.7484 2.00000 131 -6.7272 2.00000 132 -6.6770 2.00000 133 -6.6055 2.00000 134 -6.5676 2.00000 135 -6.5622 2.00000 136 -6.4873 2.00000 137 -6.3726 2.00000 138 -6.3623 2.00000 139 -6.3285 2.00000 140 -6.3120 2.00000 141 -6.2942 2.00000 142 -6.1956 2.00000 143 -6.1634 2.00000 144 -6.1552 2.00000 145 -5.9920 2.00000 146 -5.9856 2.00000 147 -5.7704 2.00000 148 -5.7582 2.00000 149 -5.3004 2.00000 150 -5.2723 2.00000 151 -5.0796 2.00000 152 -5.0438 2.00000 153 -4.9391 2.00000 154 -4.8979 2.00000 155 -4.8735 2.00000 156 -4.8421 2.00000 157 -4.7270 2.00000 158 -4.7145 2.00000 159 -4.5190 2.00000 160 -4.5032 2.00000 161 -4.4868 2.00000 162 -4.4548 2.00000 163 -4.4166 2.00000 164 -4.4061 2.00000 165 -4.3620 2.00000 166 -4.3428 2.00000 167 -4.2688 2.00000 168 -4.2484 2.00000 169 -3.8007 2.00000 170 -3.7508 2.00000 171 -3.7275 2.00000 172 -3.6298 2.00000 173 -3.6039 2.00000 174 -3.5603 2.00000 175 -3.4830 2.00000 176 -3.4352 2.00000 177 -3.4016 2.00000 178 -3.3852 2.00000 179 -3.3617 2.00000 180 -3.3566 2.00000 181 -3.3411 2.00000 182 -3.2660 2.00000 183 -3.2573 2.00000 184 -3.2355 2.00000 185 -3.2038 2.00000 186 -3.1945 2.00000 187 -3.1867 2.00000 188 -3.1440 2.00000 189 -3.1342 2.00000 190 -3.1150 2.00000 191 -3.1073 2.00000 192 -3.0766 2.00000 193 -3.0365 2.00000 194 -2.9636 2.00000 195 -2.9620 2.00000 196 -2.9404 2.00000 197 -2.8980 2.00000 198 -2.8541 2.00000 199 -2.8396 2.00000 200 -2.8142 2.00000 201 -2.7646 2.00000 202 -2.7590 2.00000 203 -2.6798 2.00000 204 -2.6610 2.00000 205 -2.6298 2.00000 206 -2.6105 2.00000 207 -2.5976 2.00000 208 -2.5952 2.00000 209 -2.4255 2.00000 210 -2.3969 2.00000 211 -2.2873 2.00000 212 -2.2645 2.00000 213 -2.2242 2.00000 214 -2.2120 2.00000 215 -2.2032 2.00000 216 -2.1720 2.00000 217 -2.1620 2.00000 218 -2.0889 2.00000 219 -2.0030 2.00000 220 -1.9869 2.00000 221 -1.9430 2.00000 222 -1.9211 2.00000 223 -1.8909 2.00000 224 -1.8762 2.00000 225 -1.7559 2.00000 226 -1.7460 2.00000 227 -1.7402 2.00000 228 -1.7361 2.00000 229 -1.5407 2.00000 230 -1.5312 2.00000 231 -1.5261 2.00000 232 -1.5102 2.00000 233 -1.4782 2.00000 234 -1.4692 2.00000 235 -1.4041 2.00000 236 -1.3688 2.00000 237 -1.2932 2.00000 238 -1.2827 2.00000 239 -1.2211 2.00000 240 -1.1982 2.00000 241 -1.1771 2.00000 242 -1.1717 2.00000 243 -1.1572 2.00000 244 -1.1412 2.00000 245 -1.1320 2.00000 246 -1.1232 2.00000 247 -1.0884 2.00000 248 -1.0639 2.00000 249 -1.0410 2.00000 250 -1.0295 2.00000 251 -1.0147 2.00000 252 -1.0039 2.00000 253 -0.9776 2.00000 254 -0.9758 2.00000 255 -0.9683 2.00000 256 -0.9528 2.00000 257 -0.9359 2.00000 258 -0.9051 2.00000 259 -0.9040 2.00000 260 -0.8848 2.00000 261 -0.8698 2.00000 262 -0.8617 2.00000 263 -0.8252 2.00000 264 -0.8207 2.00000 265 -0.8148 2.00000 266 -0.8023 2.00000 267 -0.7798 2.00000 268 -0.7639 2.00000 269 -0.7319 2.00000 270 -0.7287 2.00000 271 -0.7112 2.00000 272 -0.6958 2.00000 273 -0.6713 2.00000 274 -0.6417 2.00000 275 -0.6384 2.00000 276 -0.5820 2.00000 277 -0.5737 2.00000 278 -0.5365 2.00000 279 -0.3144 2.00000 280 -0.3102 2.00000 281 5.4540 0.00000 282 5.6925 0.00000 283 5.8284 0.00000 284 5.9011 0.00000 285 6.4318 0.00000 286 6.4708 0.00000 287 6.6505 0.00000 288 6.8074 0.00000 289 6.8145 0.00000 290 6.9263 0.00000 291 7.0362 0.00000 292 7.0804 0.00000 293 7.2068 0.00000 294 7.2505 0.00000 295 7.2635 0.00000 296 7.3117 0.00000 297 7.3681 0.00000 298 7.4479 0.00000 299 7.4995 0.00000 300 7.5702 0.00000 301 7.5933 0.00000 302 7.6030 0.00000 303 7.6280 0.00000 304 7.7624 0.00000 305 7.8068 0.00000 306 7.8624 0.00000 307 7.8826 0.00000 308 7.8998 0.00000 309 7.9302 0.00000 310 7.9629 0.00000 311 8.0292 0.00000 312 8.0594 0.00000 313 8.0636 0.00000 314 8.0664 0.00000 315 8.1412 0.00000 316 8.1639 0.00000 317 8.1748 0.00000 318 8.1825 0.00000 319 8.2168 0.00000 320 8.2345 0.00000 321 8.3666 0.00000 322 8.3918 0.00000 323 8.3986 0.00000 324 8.4268 0.00000 325 8.4386 0.00000 326 8.4603 0.00000 327 8.5004 0.00000 328 8.5290 0.00000 329 8.5379 0.00000 330 8.5387 0.00000 331 8.6294 0.00000 332 8.6631 0.00000 333 8.6823 0.00000 334 8.7165 0.00000 335 8.7450 0.00000 336 8.7741 0.00000 337 8.7910 0.00000 338 8.8243 0.00000 339 8.8520 0.00000 340 8.8975 0.00000 341 8.9135 0.00000 342 8.9742 0.00000 343 9.0287 0.00000 344 9.0484 0.00000 345 9.0503 0.00000 346 9.0823 0.00000 347 9.1178 0.00000 348 9.1373 0.00000 349 9.1421 0.00000 350 9.2083 0.00000 351 9.2148 0.00000 352 9.2293 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0295 2.00000 2 -28.0295 2.00000 3 -27.7307 2.00000 4 -27.7307 2.00000 5 -27.5796 2.00000 6 -27.5796 2.00000 7 -27.5714 2.00000 8 -27.5713 2.00000 9 -23.4393 2.00000 10 -23.4323 2.00000 11 -23.3850 2.00000 12 -23.3773 2.00000 13 -23.1951 2.00000 14 -23.1875 2.00000 15 -23.1258 2.00000 16 -23.1235 2.00000 17 -19.9175 2.00000 18 -19.8620 2.00000 19 -19.8591 2.00000 20 -19.7738 2.00000 21 -19.7439 2.00000 22 -19.7380 2.00000 23 -19.7298 2.00000 24 -19.7169 2.00000 25 -19.6708 2.00000 26 -19.6517 2.00000 27 -19.6393 2.00000 28 -19.6242 2.00000 29 -19.6158 2.00000 30 -19.6092 2.00000 31 -19.5330 2.00000 32 -19.5281 2.00000 33 -19.5159 2.00000 34 -19.5147 2.00000 35 -19.4765 2.00000 36 -19.4743 2.00000 37 -19.2708 2.00000 38 -19.2470 2.00000 39 -19.2177 2.00000 40 -19.2053 2.00000 41 -19.2034 2.00000 42 -19.1904 2.00000 43 -19.1900 2.00000 44 -19.1711 2.00000 45 -19.1686 2.00000 46 -19.1286 2.00000 47 -19.0729 2.00000 48 -19.0689 2.00000 49 -19.0581 2.00000 50 -19.0481 2.00000 51 -19.0245 2.00000 52 -19.0014 2.00000 53 -18.9951 2.00000 54 -18.9908 2.00000 55 -18.9397 2.00000 56 -18.9317 2.00000 57 -18.9264 2.00000 58 -18.9232 2.00000 59 -18.8927 2.00000 60 -18.8737 2.00000 61 -18.8328 2.00000 62 -18.8108 2.00000 63 -13.4087 2.00000 64 -13.4077 2.00000 65 -12.8440 2.00000 66 -12.8397 2.00000 67 -12.7884 2.00000 68 -12.7874 2.00000 69 -12.6743 2.00000 70 -12.6675 2.00000 71 -11.5462 2.00000 72 -11.5462 2.00000 73 -11.5368 2.00000 74 -11.5335 2.00000 75 -11.5039 2.00000 76 -11.5036 2.00000 77 -11.2585 2.00000 78 -11.2574 2.00000 79 -11.2361 2.00000 80 -11.2328 2.00000 81 -11.2233 2.00000 82 -11.2229 2.00000 83 -11.1740 2.00000 84 -11.1637 2.00000 85 -11.1298 2.00000 86 -11.1258 2.00000 87 -11.0998 2.00000 88 -11.0944 2.00000 89 -11.0744 2.00000 90 -11.0698 2.00000 91 -11.0698 2.00000 92 -11.0685 2.00000 93 -11.0509 2.00000 94 -11.0495 2.00000 95 -9.4010 2.00000 96 -9.2126 2.00000 97 -9.1931 2.00000 98 -9.1732 2.00000 99 -9.0305 2.00000 100 -9.0136 2.00000 101 -8.9800 2.00000 102 -8.8068 2.00000 103 -7.9683 2.00000 104 -7.9101 2.00000 105 -7.8512 2.00000 106 -7.7010 2.00000 107 -7.6816 2.00000 108 -7.6195 2.00000 109 -7.6158 2.00000 110 -7.5578 2.00000 111 -7.5332 2.00000 112 -7.4589 2.00000 113 -7.4488 2.00000 114 -7.4446 2.00000 115 -7.4440 2.00000 116 -7.4346 2.00000 117 -7.3900 2.00000 118 -7.3511 2.00000 119 -7.3310 2.00000 120 -7.3301 2.00000 121 -7.2585 2.00000 122 -7.2416 2.00000 123 -7.1818 2.00000 124 -7.1500 2.00000 125 -7.0926 2.00000 126 -6.9622 2.00000 127 -6.9023 2.00000 128 -6.8724 2.00000 129 -6.7874 2.00000 130 -6.7724 2.00000 131 -6.7229 2.00000 132 -6.6534 2.00000 133 -6.6360 2.00000 134 -6.6101 2.00000 135 -6.5308 2.00000 136 -6.4763 2.00000 137 -6.3706 2.00000 138 -6.3354 2.00000 139 -6.3256 2.00000 140 -6.3221 2.00000 141 -6.2964 2.00000 142 -6.1927 2.00000 143 -6.1869 2.00000 144 -6.1402 2.00000 145 -6.0067 2.00000 146 -5.9673 2.00000 147 -5.7714 2.00000 148 -5.7622 2.00000 149 -5.3222 2.00000 150 -5.2214 2.00000 151 -5.1053 2.00000 152 -5.0385 2.00000 153 -4.9206 2.00000 154 -4.9136 2.00000 155 -4.9051 2.00000 156 -4.8226 2.00000 157 -4.7768 2.00000 158 -4.6569 2.00000 159 -4.4995 2.00000 160 -4.4991 2.00000 161 -4.4979 2.00000 162 -4.4618 2.00000 163 -4.4380 2.00000 164 -4.4024 2.00000 165 -4.3641 2.00000 166 -4.3507 2.00000 167 -4.2631 2.00000 168 -4.2529 2.00000 169 -3.7940 2.00000 170 -3.7513 2.00000 171 -3.7471 2.00000 172 -3.6470 2.00000 173 -3.5699 2.00000 174 -3.5540 2.00000 175 -3.4719 2.00000 176 -3.4055 2.00000 177 -3.4035 2.00000 178 -3.3891 2.00000 179 -3.3817 2.00000 180 -3.3556 2.00000 181 -3.3251 2.00000 182 -3.2983 2.00000 183 -3.2749 2.00000 184 -3.2107 2.00000 185 -3.1952 2.00000 186 -3.1932 2.00000 187 -3.1759 2.00000 188 -3.1572 2.00000 189 -3.1199 2.00000 190 -3.1179 2.00000 191 -3.0983 2.00000 192 -3.0843 2.00000 193 -3.0139 2.00000 194 -2.9923 2.00000 195 -2.9793 2.00000 196 -2.9413 2.00000 197 -2.9129 2.00000 198 -2.8578 2.00000 199 -2.8288 2.00000 200 -2.8030 2.00000 201 -2.7633 2.00000 202 -2.7518 2.00000 203 -2.6719 2.00000 204 -2.6659 2.00000 205 -2.6335 2.00000 206 -2.6004 2.00000 207 -2.6002 2.00000 208 -2.5837 2.00000 209 -2.4590 2.00000 210 -2.3789 2.00000 211 -2.2819 2.00000 212 -2.2577 2.00000 213 -2.2422 2.00000 214 -2.2045 2.00000 215 -2.1873 2.00000 216 -2.1858 2.00000 217 -2.1684 2.00000 218 -2.0794 2.00000 219 -2.0016 2.00000 220 -1.9869 2.00000 221 -1.9388 2.00000 222 -1.9377 2.00000 223 -1.8946 2.00000 224 -1.8826 2.00000 225 -1.7751 2.00000 226 -1.7507 2.00000 227 -1.7395 2.00000 228 -1.7287 2.00000 229 -1.5377 2.00000 230 -1.5332 2.00000 231 -1.5244 2.00000 232 -1.5083 2.00000 233 -1.4698 2.00000 234 -1.4621 2.00000 235 -1.3933 2.00000 236 -1.3618 2.00000 237 -1.2862 2.00000 238 -1.2806 2.00000 239 -1.2421 2.00000 240 -1.2140 2.00000 241 -1.2036 2.00000 242 -1.1816 2.00000 243 -1.1628 2.00000 244 -1.1461 2.00000 245 -1.1383 2.00000 246 -1.1347 2.00000 247 -1.0615 2.00000 248 -1.0596 2.00000 249 -1.0496 2.00000 250 -1.0438 2.00000 251 -1.0150 2.00000 252 -0.9679 2.00000 253 -0.9660 2.00000 254 -0.9615 2.00000 255 -0.9541 2.00000 256 -0.9385 2.00000 257 -0.9220 2.00000 258 -0.9066 2.00000 259 -0.9044 2.00000 260 -0.8982 2.00000 261 -0.8676 2.00000 262 -0.8604 2.00000 263 -0.8526 2.00000 264 -0.8204 2.00000 265 -0.8125 2.00000 266 -0.8037 2.00000 267 -0.7667 2.00000 268 -0.7604 2.00000 269 -0.7441 2.00000 270 -0.7291 2.00000 271 -0.7180 2.00000 272 -0.6890 2.00000 273 -0.6710 2.00000 274 -0.6613 2.00000 275 -0.6321 2.00000 276 -0.5992 2.00000 277 -0.5670 2.00000 278 -0.5283 2.00000 279 -0.3166 2.00000 280 -0.3036 2.00000 281 5.5534 0.00000 282 5.6902 0.00000 283 5.9955 0.00000 284 6.0550 0.00000 285 6.0971 0.00000 286 6.1775 0.00000 287 6.4397 0.00000 288 6.6457 0.00000 289 6.9975 0.00000 290 7.0261 0.00000 291 7.1025 0.00000 292 7.1609 0.00000 293 7.2016 0.00000 294 7.3395 0.00000 295 7.3929 0.00000 296 7.3952 0.00000 297 7.4190 0.00000 298 7.4196 0.00000 299 7.4714 0.00000 300 7.5686 0.00000 301 7.5772 0.00000 302 7.6748 0.00000 303 7.7380 0.00000 304 7.7843 0.00000 305 7.7953 0.00000 306 7.8097 0.00000 307 7.8377 0.00000 308 7.8805 0.00000 309 7.9648 0.00000 310 7.9829 0.00000 311 8.0034 0.00000 312 8.0506 0.00000 313 8.0568 0.00000 314 8.0998 0.00000 315 8.1188 0.00000 316 8.1257 0.00000 317 8.1980 0.00000 318 8.2030 0.00000 319 8.2260 0.00000 320 8.2793 0.00000 321 8.2928 0.00000 322 8.3241 0.00000 323 8.3777 0.00000 324 8.4043 0.00000 325 8.4384 0.00000 326 8.4385 0.00000 327 8.4724 0.00000 328 8.4984 0.00000 329 8.5298 0.00000 330 8.5566 0.00000 331 8.5645 0.00000 332 8.6365 0.00000 333 8.6595 0.00000 334 8.7443 0.00000 335 8.7532 0.00000 336 8.7667 0.00000 337 8.7963 0.00000 338 8.8377 0.00000 339 8.8491 0.00000 340 8.8784 0.00000 341 8.9202 0.00000 342 8.9356 0.00000 343 8.9376 0.00000 344 9.0470 0.00000 345 9.0516 0.00000 346 9.1240 0.00000 347 9.1464 0.00000 348 9.1528 0.00000 349 9.1936 0.00000 350 9.2192 0.00000 351 9.2533 0.00000 352 9.2866 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.141 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.141 -2.154 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.737 -0.000 0.000 -16.490 -0.000 0.000 -0.000 -0.001 -0.000 -16.740 0.002 -0.000 -16.494 0.002 -0.002 -0.002 0.000 0.002 -16.739 0.000 0.002 -16.493 -0.000 -0.000 -16.490 -0.000 0.000 -16.241 -0.000 0.000 -0.000 -0.001 -0.000 -16.494 0.002 -0.000 -16.244 0.002 -0.002 -0.002 0.000 0.002 -16.493 0.000 0.002 -16.243 0.000 0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.006 -0.033 0.000 0.007 0.033 0.000 0.000 0.001 -0.001 0.001 -0.006 0.219 0.000 0.045 0.025 0.000 -0.040 -0.007 0.000 0.000 -0.001 0.000 -0.001 0.000 0.000 3.425 0.000 0.000 -1.392 0.000 0.000 0.036 -0.001 0.000 0.000 0.000 -0.006 0.045 0.000 3.185 0.034 0.000 -1.193 -0.020 0.000 0.000 0.025 -0.013 -0.001 -0.033 0.025 0.000 0.034 3.278 0.000 -0.020 -1.271 0.000 0.000 -0.020 -0.010 -0.007 0.000 0.000 -1.392 0.000 0.000 1.370 0.000 0.000 -0.028 0.000 0.000 0.000 0.000 0.007 -0.040 0.000 -1.193 -0.020 0.000 1.209 0.006 0.000 0.000 -0.021 0.014 0.001 0.033 -0.007 0.000 -0.020 -1.271 0.000 0.006 1.273 0.000 0.000 0.016 0.009 0.009 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.001 0.000 0.025 -0.020 0.000 -0.021 0.016 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.013 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.001 -0.007 0.000 0.001 0.009 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994305 Edisp (eV): -12.71078 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.70364 1159.70364 1159.70364 Ewald -5511.19508 -8413.83737 -7149.99995 0.00000 0.00000 415.30747 Hartree 5767.20069 3854.55402 4381.84570 -0.00002 0.00003 275.72588 E(xc) -2509.84745 -2514.49844 -2510.34275 0.00015 0.00003 1.32909 Local -8552.41624 -3952.57980 -5504.66588 0.00178 -0.00002 -665.75626 n-local -688.58577 -697.65763 -687.39487 -0.01458 -0.00003 -1.72963 augment 157.69145 171.22538 155.00094 -0.00146 -0.00043 -0.65794 Kinetic 10190.35584 10407.79006 10169.24697 0.06051 0.00236 -24.50470 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.77678 -15.11295 -13.73605 -0.00000 0.00000 0.38460 ------------------------------------------------------------------------------------- Total -0.86969 -0.41309 -0.34225 0.00000 0.00000 0.09851 in kB -0.93583 -0.44451 -0.36828 0.00000 0.00000 0.10600 external pressure = -0.58 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.94 direct lattice vectors reciprocal lattice vectors 19.823835944 0.000000000 -0.193858180 0.050491753 -0.062909147 0.004850043 9.911917972 7.947969756 -0.096929090 0.000000000 0.125818295 0.000000000 -0.908589129 0.000000000 9.458937734 0.001034814 0.000000000 0.105819517 length of vectors 19.824783795 12.705342828 9.502475323 0.080811514 0.125818295 0.105824576 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.121E+03 -.418E-05 0.489E+02 0.120E+03 0.327E-11 -.492E+02 0.760E+00 0.136E-19 0.196E+00 -.418E-03 0.705E-06 0.479E-04 0.121E+03 0.418E-05 -.489E+02 -.120E+03 -.327E-11 0.492E+02 -.760E+00 -.136E-19 -.196E+00 0.418E-03 -.705E-06 -.479E-04 -.137E+03 -.556E-05 0.673E+02 0.136E+03 0.595E-11 -.670E+02 0.309E+00 0.000E+00 -.200E+00 -.179E-02 -.103E-05 0.203E-02 0.137E+03 0.556E-05 -.673E+02 -.136E+03 -.602E-11 0.670E+02 -.309E+00 0.000E+00 0.200E+00 0.179E-02 0.103E-05 -.203E-02 -.321E+02 -.753E+02 -.608E+02 0.316E+02 0.748E+02 0.613E+02 0.427E+00 0.482E+00 -.393E+00 -.323E-02 0.102E-02 -.425E-03 0.321E+02 -.753E+02 0.608E+02 -.316E+02 0.748E+02 -.613E+02 -.427E+00 0.482E+00 0.393E+00 0.323E-02 0.102E-02 0.425E-03 0.321E+02 0.753E+02 0.608E+02 -.316E+02 -.748E+02 -.613E+02 -.427E+00 -.482E+00 0.393E+00 0.323E-02 -.102E-02 0.425E-03 -.321E+02 0.753E+02 -.608E+02 0.316E+02 -.748E+02 0.613E+02 0.427E+00 -.482E+00 -.393E+00 -.323E-02 -.102E-02 -.425E-03 -.728E-12 0.271E-13 -.223E-11 0.116E-12 -.178E-13 -.165E-11 0.114E-27 0.000E+00 0.000E+00 0.858E-12 0.319E-12 0.369E-12 0.700E-13 0.377E-13 -.216E-14 0.202E-13 0.109E-13 0.140E-12 -.631E-28 0.000E+00 0.000E+00 0.553E-12 -.147E-12 -.122E-12 -.622E-13 -.280E-13 -.416E-13 -.649E-14 0.227E-12 -.519E-12 -.202E-27 0.000E+00 0.000E+00 -.823E-12 -.678E-13 -.351E-12 -.409E-12 -.477E-12 0.178E-11 0.170E-13 -.231E-12 -.500E-12 0.808E-27 0.000E+00 0.808E-27 -.668E-12 0.676E-12 0.877E-12 -.120E+00 -.222E+01 -.420E+00 0.573E-01 0.232E+01 0.166E+00 0.270E-01 -.109E+00 0.280E+00 -.948E-04 -.652E-03 -.550E-03 0.120E+00 -.222E+01 0.420E+00 -.573E-01 0.232E+01 -.166E+00 -.270E-01 -.109E+00 -.280E+00 0.945E-04 -.652E-03 0.550E-03 0.120E+00 0.222E+01 0.420E+00 -.573E-01 -.232E+01 -.166E+00 -.270E-01 0.109E+00 -.280E+00 0.948E-04 0.652E-03 0.550E-03 -.120E+00 0.222E+01 -.420E+00 0.573E-01 -.232E+01 0.166E+00 0.270E-01 0.109E+00 0.280E+00 -.945E-04 0.652E-03 -.550E-03 -.469E+02 0.107E+01 -.604E+01 0.457E+02 -.264E+01 0.652E+01 0.120E+01 0.160E+01 -.522E+00 -.260E-02 -.430E-02 0.976E-03 0.469E+02 0.107E+01 0.604E+01 -.457E+02 -.264E+01 -.652E+01 -.120E+01 0.160E+01 0.522E+00 0.260E-02 -.430E-02 -.976E-03 0.469E+02 -.107E+01 0.604E+01 -.457E+02 0.264E+01 -.652E+01 -.120E+01 -.160E+01 0.522E+00 0.260E-02 0.430E-02 -.976E-03 -.469E+02 -.107E+01 -.604E+01 0.457E+02 0.264E+01 0.652E+01 0.120E+01 -.160E+01 -.522E+00 -.260E-02 0.430E-02 0.976E-03 0.552E+02 -.339E+01 0.842E+01 -.579E+02 0.500E+01 -.870E+01 0.260E+01 -.158E+01 0.274E+00 0.310E-02 0.205E-02 0.113E-02 -.552E+02 -.339E+01 -.842E+01 0.579E+02 0.500E+01 0.870E+01 -.260E+01 -.158E+01 -.274E+00 -.310E-02 0.205E-02 -.113E-02 -.552E+02 0.339E+01 -.842E+01 0.579E+02 -.500E+01 0.870E+01 -.260E+01 0.158E+01 -.274E+00 -.310E-02 -.205E-02 -.113E-02 0.552E+02 0.339E+01 0.842E+01 -.579E+02 -.500E+01 -.870E+01 0.260E+01 0.158E+01 0.274E+00 0.310E-02 -.205E-02 0.113E-02 -.221E+01 0.352E-05 -.490E+02 0.188E+01 0.311E-11 0.492E+02 0.333E+00 -.542E-19 -.104E+00 0.248E-02 -.892E-06 0.483E-02 0.221E+01 -.352E-05 0.490E+02 -.188E+01 -.308E-11 -.492E+02 -.333E+00 0.542E-19 0.104E+00 -.248E-02 0.892E-06 -.483E-02 0.315E+02 -.137E-05 0.621E+02 -.321E+02 0.618E-12 -.626E+02 0.629E+00 0.000E+00 0.541E+00 -.254E-02 -.701E-06 0.159E-02 -.315E+02 0.137E-05 -.621E+02 0.321E+02 -.650E-12 0.626E+02 -.629E+00 0.000E+00 -.541E+00 0.254E-02 0.701E-06 -.159E-02 0.221E+02 -.794E+02 0.301E+02 -.225E+02 0.796E+02 -.306E+02 0.429E+00 -.898E-01 0.369E+00 -.614E-03 -.613E-03 -.151E-02 -.221E+02 -.794E+02 -.301E+02 0.225E+02 0.796E+02 0.306E+02 -.429E+00 -.898E-01 -.369E+00 0.613E-03 -.614E-03 0.151E-02 -.221E+02 0.794E+02 -.301E+02 0.225E+02 -.796E+02 0.306E+02 -.429E+00 0.898E-01 -.369E+00 0.614E-03 0.613E-03 0.151E-02 0.221E+02 0.794E+02 0.301E+02 -.225E+02 -.796E+02 -.306E+02 0.429E+00 0.898E-01 0.369E+00 -.613E-03 0.614E-03 -.151E-02 0.177E+02 -.228E+03 0.980E+02 -.267E+02 0.264E+03 -.118E+03 0.906E+01 -.359E+02 0.199E+02 -.350E-02 0.441E-02 -.981E-03 -.177E+02 -.228E+03 -.980E+02 0.267E+02 0.264E+03 0.118E+03 -.906E+01 -.359E+02 -.199E+02 0.350E-02 0.442E-02 0.981E-03 -.177E+02 0.228E+03 -.980E+02 0.267E+02 -.264E+03 0.118E+03 -.906E+01 0.359E+02 -.199E+02 0.350E-02 -.441E-02 0.981E-03 0.177E+02 0.228E+03 0.980E+02 -.267E+02 -.264E+03 -.118E+03 0.906E+01 0.359E+02 0.199E+02 -.350E-02 -.442E-02 -.981E-03 0.116E+02 0.220E+03 0.109E+03 -.190E+02 -.257E+03 -.131E+03 0.739E+01 0.363E+02 0.223E+02 -.268E-02 -.413E-02 -.170E-02 -.116E+02 0.220E+03 -.109E+03 0.190E+02 -.257E+03 0.131E+03 -.739E+01 0.363E+02 -.223E+02 0.268E-02 -.413E-02 0.170E-02 -.116E+02 -.220E+03 -.109E+03 0.190E+02 0.257E+03 0.131E+03 -.739E+01 -.363E+02 -.223E+02 0.268E-02 0.413E-02 0.170E-02 0.116E+02 -.220E+03 0.109E+03 -.190E+02 0.257E+03 -.131E+03 0.739E+01 -.363E+02 0.223E+02 -.268E-02 0.413E-02 -.170E-02 0.460E+02 0.965E+01 -.226E+03 -.612E+02 -.114E+02 0.267E+03 0.153E+02 0.171E+01 -.411E+02 -.152E-02 -.101E-02 -.335E-03 -.460E+02 0.965E+01 0.226E+03 0.612E+02 -.114E+02 -.267E+03 -.153E+02 0.171E+01 0.411E+02 0.151E-02 -.101E-02 0.334E-03 -.460E+02 -.965E+01 0.226E+03 0.612E+02 0.114E+02 -.267E+03 -.153E+02 -.171E+01 0.411E+02 0.152E-02 0.101E-02 0.335E-03 0.460E+02 -.965E+01 -.226E+03 -.612E+02 0.114E+02 0.267E+03 0.153E+02 -.171E+01 -.411E+02 -.151E-02 0.101E-02 -.334E-03 -.507E+01 -.200E+03 0.105E+03 -.306E+01 0.234E+03 -.122E+03 0.811E+01 -.346E+02 0.176E+02 -.249E-02 -.309E-02 0.109E-02 0.507E+01 -.200E+03 -.105E+03 0.306E+01 0.234E+03 0.122E+03 -.811E+01 -.346E+02 -.176E+02 0.249E-02 -.309E-02 -.109E-02 0.507E+01 0.200E+03 -.105E+03 0.306E+01 -.234E+03 0.122E+03 -.811E+01 0.346E+02 -.176E+02 0.249E-02 0.309E-02 -.109E-02 -.507E+01 0.200E+03 0.105E+03 -.306E+01 -.234E+03 -.122E+03 0.811E+01 0.346E+02 0.176E+02 -.249E-02 0.309E-02 0.109E-02 0.524E+01 0.191E+03 0.109E+03 -.165E+02 -.223E+03 -.125E+03 0.113E+02 0.315E+02 0.168E+02 -.365E-02 -.685E-02 -.489E-02 -.524E+01 0.191E+03 -.109E+03 0.165E+02 -.223E+03 0.125E+03 -.113E+02 0.315E+02 -.168E+02 0.365E-02 -.685E-02 0.489E-02 -.524E+01 -.191E+03 -.109E+03 0.165E+02 0.223E+03 0.125E+03 -.113E+02 -.315E+02 -.168E+02 0.365E-02 0.685E-02 0.489E-02 0.524E+01 -.191E+03 0.109E+03 -.165E+02 0.223E+03 -.125E+03 0.113E+02 -.315E+02 0.168E+02 -.365E-02 0.685E-02 -.489E-02 0.217E+02 -.139E+02 -.221E+03 -.348E+02 0.148E+02 0.260E+03 0.131E+02 -.919E+00 -.393E+02 -.317E-02 0.517E-03 0.318E-02 -.217E+02 -.139E+02 0.221E+03 0.348E+02 0.148E+02 -.260E+03 -.131E+02 -.919E+00 0.393E+02 0.317E-02 0.517E-03 -.318E-02 -.217E+02 0.139E+02 0.221E+03 0.348E+02 -.148E+02 -.260E+03 -.131E+02 0.919E+00 0.393E+02 0.317E-02 -.517E-03 -.318E-02 0.217E+02 0.139E+02 -.221E+03 -.348E+02 -.148E+02 0.260E+03 0.131E+02 0.919E+00 -.393E+02 -.317E-02 -.517E-03 0.318E-02 -.239E+03 -.488E+02 -.206E+02 0.279E+03 0.555E+02 0.263E+02 -.402E+02 -.668E+01 -.576E+01 0.470E-03 -.323E-02 0.826E-05 0.239E+03 -.488E+02 0.206E+02 -.279E+03 0.555E+02 -.263E+02 0.402E+02 -.668E+01 0.576E+01 -.471E-03 -.323E-02 -.843E-05 0.239E+03 0.488E+02 0.206E+02 -.279E+03 -.555E+02 -.263E+02 0.402E+02 0.668E+01 0.576E+01 -.470E-03 0.323E-02 -.826E-05 -.239E+03 0.488E+02 -.206E+02 0.279E+03 -.555E+02 0.263E+02 -.402E+02 0.668E+01 -.576E+01 0.471E-03 0.323E-02 0.843E-05 -.277E+03 0.241E+02 -.138E+01 0.324E+03 -.268E+02 0.245E+01 -.472E+02 0.270E+01 -.110E+01 0.601E-02 0.507E-03 -.226E-02 0.277E+03 0.241E+02 0.138E+01 -.324E+03 -.268E+02 -.245E+01 0.472E+02 0.270E+01 0.110E+01 -.601E-02 0.506E-03 0.226E-02 0.277E+03 -.241E+02 0.138E+01 -.324E+03 0.268E+02 -.245E+01 0.472E+02 -.270E+01 0.110E+01 -.601E-02 -.507E-03 0.226E-02 -.277E+03 -.241E+02 -.138E+01 0.324E+03 0.268E+02 0.245E+01 -.472E+02 -.270E+01 -.110E+01 0.601E-02 -.506E-03 -.226E-02 -.155E+02 0.213E-05 -.114E+03 0.104E+01 0.153E-11 0.823E+02 0.145E+02 0.271E-19 0.316E+02 0.127E-02 -.212E-07 0.635E-02 0.155E+02 -.213E-05 0.114E+03 -.104E+01 -.162E-11 -.823E+02 -.145E+02 -.271E-19 -.316E+02 -.127E-02 0.212E-07 -.635E-02 -.250E+01 0.632E-05 -.101E+03 0.387E+00 0.502E-11 0.675E+02 0.212E+01 0.271E-19 0.335E+02 0.715E-03 0.133E-06 0.422E-02 0.250E+01 -.632E-05 0.101E+03 -.387E+00 -.506E-11 -.675E+02 -.212E+01 -.271E-19 -.335E+02 -.715E-03 -.133E-06 -.422E-02 0.263E+02 0.507E+02 -.341E+01 -.309E+02 -.186E+02 -.535E+01 0.451E+01 -.321E+02 0.878E+01 -.205E-02 0.261E-02 0.187E-02 -.263E+02 0.507E+02 0.341E+01 0.309E+02 -.186E+02 0.535E+01 -.451E+01 -.321E+02 -.878E+01 0.205E-02 0.261E-02 -.187E-02 -.263E+02 -.507E+02 0.341E+01 0.309E+02 0.186E+02 0.535E+01 -.451E+01 0.321E+02 -.878E+01 0.205E-02 -.261E-02 -.187E-02 0.263E+02 -.507E+02 -.341E+01 -.309E+02 0.186E+02 -.535E+01 0.451E+01 0.321E+02 0.878E+01 -.205E-02 -.261E-02 0.187E-02 0.229E+02 -.115E+03 0.132E+03 -.614E+02 0.111E+03 -.143E+03 0.384E+02 0.389E+01 0.111E+02 -.277E-02 -.418E-02 -.758E-02 -.229E+02 -.115E+03 -.132E+03 0.614E+02 0.111E+03 0.143E+03 -.384E+02 0.389E+01 -.111E+02 0.277E-02 -.418E-02 0.758E-02 -.229E+02 0.115E+03 -.132E+03 0.614E+02 -.111E+03 0.143E+03 -.384E+02 -.389E+01 -.111E+02 0.277E-02 0.418E-02 0.758E-02 0.229E+02 0.115E+03 0.132E+03 -.614E+02 -.111E+03 -.143E+03 0.384E+02 -.389E+01 0.111E+02 -.277E-02 0.418E-02 -.758E-02 0.195E+02 0.919E+02 0.113E+03 -.556E+02 -.781E+02 -.115E+03 0.361E+02 -.137E+02 0.245E+01 0.543E-02 0.186E-02 0.484E-02 -.195E+02 0.919E+02 -.113E+03 0.556E+02 -.781E+02 0.115E+03 -.361E+02 -.137E+02 -.245E+01 -.543E-02 0.186E-02 -.484E-02 -.195E+02 -.919E+02 -.113E+03 0.556E+02 0.781E+02 0.115E+03 -.361E+02 0.137E+02 -.245E+01 -.543E-02 -.186E-02 -.484E-02 0.195E+02 -.919E+02 0.113E+03 -.556E+02 0.781E+02 -.115E+03 0.361E+02 0.137E+02 0.245E+01 0.543E-02 -.186E-02 0.484E-02 -.218E+02 0.279E+02 -.273E+02 0.436E+02 -.574E+01 0.403E+02 -.218E+02 -.221E+02 -.130E+02 -.255E-02 0.326E-02 -.124E-02 0.218E+02 0.279E+02 0.273E+02 -.436E+02 -.574E+01 -.403E+02 0.218E+02 -.221E+02 0.130E+02 0.255E-02 0.326E-02 0.124E-02 0.218E+02 -.279E+02 0.273E+02 -.436E+02 0.574E+01 -.403E+02 0.218E+02 0.221E+02 0.130E+02 0.255E-02 -.326E-02 0.124E-02 -.218E+02 -.279E+02 -.273E+02 0.436E+02 0.574E+01 0.403E+02 -.218E+02 0.221E+02 -.130E+02 -.255E-02 -.326E-02 -.124E-02 0.408E+02 -.384E-05 -.478E+02 -.696E+02 -.240E-11 0.252E+02 0.288E+02 0.271E-19 0.225E+02 -.760E-03 0.448E-06 -.250E-02 -.408E+02 0.384E-05 0.478E+02 0.696E+02 0.235E-11 -.252E+02 -.288E+02 -.271E-19 -.225E+02 0.760E-03 -.448E-06 0.250E-02 -.733E+02 -.989E-06 -.328E+02 0.812E+02 -.656E-12 0.340E+02 -.780E+01 0.212E-21 -.121E+01 -.292E-03 -.636E-07 0.278E-03 0.733E+02 0.989E-06 0.328E+02 -.812E+02 0.653E-12 -.340E+02 0.780E+01 -.212E-21 0.121E+01 0.292E-03 0.636E-07 -.278E-03 0.283E+02 0.673E-06 -.933E+02 -.320E+02 0.417E-12 0.101E+03 0.371E+01 0.339E-20 -.764E+01 -.746E-04 0.419E-07 0.632E-03 -.283E+02 -.673E-06 0.933E+02 0.320E+02 -.420E-12 -.101E+03 -.371E+01 -.339E-20 0.764E+01 0.746E-04 -.419E-07 -.632E-03 -.515E+02 -.738E-06 -.426E+02 0.582E+02 0.472E-12 0.458E+02 -.662E+01 0.000E+00 -.329E+01 0.374E-03 0.306E-07 0.685E-03 0.515E+02 0.738E-06 0.426E+02 -.582E+02 -.480E-12 -.458E+02 0.662E+01 0.000E+00 0.329E+01 -.374E-03 -.306E-07 -.685E-03 0.510E+02 0.234E-05 -.847E+02 -.567E+02 0.567E-12 0.911E+02 0.558E+01 0.000E+00 -.635E+01 -.568E-04 0.544E-07 0.604E-03 -.510E+02 -.234E-05 0.847E+02 0.567E+02 -.576E-12 -.911E+02 -.558E+01 0.000E+00 0.635E+01 0.568E-04 -.544E-07 -.604E-03 -.337E+02 0.287E+02 -.485E+02 0.379E+02 -.307E+02 0.537E+02 -.420E+01 0.203E+01 -.517E+01 -.474E-03 0.410E-03 -.197E-03 0.337E+02 0.287E+02 0.485E+02 -.379E+02 -.307E+02 -.537E+02 0.420E+01 0.203E+01 0.517E+01 0.474E-03 0.410E-03 0.197E-03 0.337E+02 -.287E+02 0.485E+02 -.379E+02 0.307E+02 -.537E+02 0.420E+01 -.203E+01 0.517E+01 0.474E-03 -.410E-03 0.197E-03 -.337E+02 -.287E+02 -.485E+02 0.379E+02 0.307E+02 0.537E+02 -.420E+01 -.203E+01 -.517E+01 -.474E-03 -.410E-03 -.197E-03 0.413E+02 0.632E+02 0.219E+02 -.456E+02 -.691E+02 -.241E+02 0.420E+01 0.592E+01 0.224E+01 -.540E-03 0.295E-03 0.226E-04 -.413E+02 0.632E+02 -.219E+02 0.456E+02 -.691E+02 0.241E+02 -.420E+01 0.592E+01 -.224E+01 0.540E-03 0.295E-03 -.226E-04 -.413E+02 -.632E+02 -.219E+02 0.456E+02 0.691E+02 0.241E+02 -.420E+01 -.592E+01 -.224E+01 0.540E-03 -.295E-03 -.226E-04 0.413E+02 -.632E+02 0.219E+02 -.456E+02 0.691E+02 -.241E+02 0.420E+01 -.592E+01 0.224E+01 -.540E-03 -.295E-03 0.226E-04 -.572E+02 -.166E+02 0.549E+02 0.637E+02 0.158E+02 -.598E+02 -.639E+01 0.919E+00 0.488E+01 -.898E-03 -.514E-03 -.163E-03 0.572E+02 -.166E+02 -.549E+02 -.637E+02 0.158E+02 0.598E+02 0.639E+01 0.919E+00 -.488E+01 0.898E-03 -.514E-03 0.163E-03 0.572E+02 0.166E+02 -.549E+02 -.637E+02 -.158E+02 0.598E+02 0.639E+01 -.919E+00 -.488E+01 0.898E-03 0.514E-03 0.163E-03 -.572E+02 0.166E+02 0.549E+02 0.637E+02 -.158E+02 -.598E+02 -.639E+01 -.919E+00 0.488E+01 -.898E-03 0.514E-03 -.163E-03 -.322E+02 -.458E+02 -.241E+02 0.349E+02 0.493E+02 0.307E+02 -.266E+01 -.344E+01 -.659E+01 -.346E-03 -.703E-03 -.835E-03 0.322E+02 -.458E+02 0.241E+02 -.349E+02 0.493E+02 -.307E+02 0.266E+01 -.344E+01 0.659E+01 0.346E-03 -.703E-03 0.835E-03 0.322E+02 0.458E+02 0.241E+02 -.349E+02 -.493E+02 -.307E+02 0.266E+01 0.344E+01 0.659E+01 0.346E-03 0.703E-03 0.835E-03 -.322E+02 0.458E+02 -.241E+02 0.349E+02 -.493E+02 0.307E+02 -.266E+01 0.344E+01 -.659E+01 -.346E-03 0.703E-03 -.835E-03 -.504E+02 0.287E+02 0.653E+02 0.558E+02 -.296E+02 -.717E+02 -.532E+01 0.916E+00 0.639E+01 0.170E-03 -.135E-03 -.281E-03 0.504E+02 0.287E+02 -.653E+02 -.558E+02 -.296E+02 0.717E+02 0.532E+01 0.916E+00 -.639E+01 -.170E-03 -.135E-03 0.281E-03 0.504E+02 -.287E+02 -.653E+02 -.558E+02 0.296E+02 0.717E+02 0.532E+01 -.916E+00 -.639E+01 -.170E-03 0.135E-03 0.281E-03 -.504E+02 -.287E+02 0.653E+02 0.558E+02 0.296E+02 -.717E+02 -.532E+01 -.916E+00 0.639E+01 0.170E-03 0.135E-03 -.281E-03 -.311E+02 0.476E+02 -.224E+02 0.339E+02 -.514E+02 0.287E+02 -.272E+01 0.379E+01 -.634E+01 -.103E-03 0.159E-04 0.468E-03 0.311E+02 0.476E+02 0.224E+02 -.339E+02 -.514E+02 -.287E+02 0.272E+01 0.379E+01 0.634E+01 0.102E-03 0.160E-04 -.468E-03 0.311E+02 -.476E+02 0.224E+02 -.339E+02 0.514E+02 -.287E+02 0.272E+01 -.379E+01 0.634E+01 0.103E-03 -.159E-04 -.468E-03 -.311E+02 -.476E+02 -.224E+02 0.339E+02 0.514E+02 0.287E+02 -.272E+01 -.379E+01 -.634E+01 -.102E-03 -.160E-04 0.468E-03 -.392E+01 0.799E+02 -.539E-01 0.465E+01 -.876E+02 -.820E+00 -.764E+00 0.767E+01 0.891E+00 -.355E-03 0.169E-04 -.120E-03 0.392E+01 0.799E+02 0.539E-01 -.465E+01 -.876E+02 0.820E+00 0.764E+00 0.767E+01 -.891E+00 0.355E-03 0.171E-04 0.120E-03 0.392E+01 -.799E+02 0.539E-01 -.465E+01 0.876E+02 0.820E+00 0.764E+00 -.767E+01 -.891E+00 0.355E-03 -.169E-04 0.120E-03 -.392E+01 -.799E+02 -.539E-01 0.465E+01 0.876E+02 -.820E+00 -.764E+00 -.767E+01 0.891E+00 -.355E-03 -.171E-04 -.120E-03 0.465E+02 -.118E+02 0.195E+02 -.534E+02 0.137E+02 -.231E+02 0.692E+01 -.185E+01 0.352E+01 -.434E-03 -.177E-03 -.156E-03 -.465E+02 -.118E+02 -.195E+02 0.534E+02 0.137E+02 0.231E+02 -.692E+01 -.185E+01 -.352E+01 0.434E-03 -.177E-03 0.156E-03 -.465E+02 0.118E+02 -.195E+02 0.534E+02 -.137E+02 0.231E+02 -.692E+01 0.185E+01 -.352E+01 0.434E-03 0.177E-03 0.156E-03 0.465E+02 0.118E+02 0.195E+02 -.534E+02 -.137E+02 -.231E+02 0.692E+01 0.185E+01 0.352E+01 -.434E-03 0.177E-03 -.156E-03 -.584E+02 -.597E-06 0.153E+02 0.654E+02 -.745E-12 -.177E+02 -.706E+01 0.000E+00 0.242E+01 -.402E-03 0.775E-07 0.159E-04 0.584E+02 0.597E-06 -.153E+02 -.654E+02 0.748E-12 0.177E+02 0.706E+01 0.000E+00 -.242E+01 0.402E-03 -.775E-07 -.159E-04 0.120E+02 -.759E-06 -.782E+02 -.122E+02 -.591E-12 0.863E+02 0.243E+00 -.424E-21 -.811E+01 -.149E-03 0.995E-07 -.524E-03 -.120E+02 0.759E-06 0.782E+02 0.122E+02 0.591E-12 -.863E+02 -.243E+00 0.424E-21 0.811E+01 0.149E-03 -.995E-07 0.524E-03 ----------------------------------------------------------------------------------------------- -.619E-10 -.518E-10 -.367E-10 0.291E-12 -.102E-12 0.810E-12 -.240E-13 -.169E-13 0.160E-13 0.279E-12 0.196E-12 0.125E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48499 0.00000 3.94185 -0.032746 0.000000 -0.043256 5.43025 0.00000 5.32323 0.032746 0.000000 0.043256 2.88283 0.00000 8.60560 0.006256 0.000000 0.051494 16.03242 0.00000 0.65948 -0.006256 0.000000 -0.051494 22.96127 4.89182 7.75086 -0.021616 0.033728 -0.016799 15.77781 4.89182 1.32036 0.021616 0.033728 0.016799 5.86590 3.05615 1.41729 0.021616 -0.033728 0.016799 13.04935 3.05615 7.84779 -0.021616 -0.033728 -0.016799 9.45762 0.00000 4.63254 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.50166 3.97398 4.68100 -0.000000 0.000000 -0.000000 14.41358 3.97398 4.58408 -0.000000 0.000000 -0.000000 19.64744 4.01291 2.16334 -0.029654 -0.016182 0.026832 19.09164 4.01291 6.90788 0.029654 -0.016182 -0.026832 9.17972 3.93506 7.00481 0.029654 0.016182 -0.026832 9.73552 3.93506 2.26027 -0.029654 0.016182 0.026832 21.29195 5.25539 4.68774 -0.017948 0.019721 -0.023694 17.44714 5.25539 4.38348 0.017948 0.019721 0.023694 7.53522 2.69258 4.48041 0.017948 -0.019721 0.023694 11.38003 2.69258 4.78467 -0.017948 -0.019721 -0.023694 17.00268 2.73881 9.21147 -0.014158 0.012690 -0.035540 21.73641 2.73881 -0.14025 0.014158 0.012690 0.035540 11.82449 5.20916 -0.04332 0.014158 -0.012690 0.035540 7.09076 5.20916 9.30840 -0.014158 -0.012690 -0.035540 3.91481 0.00000 2.39921 -0.001376 -0.000000 0.045344 15.00044 0.00000 6.86586 0.001376 0.000000 -0.045344 2.12108 0.00000 5.51413 0.023573 0.000000 0.014026 16.79416 0.00000 3.75095 -0.023573 0.000000 -0.014026 23.38501 6.16698 1.09998 0.002720 -0.006754 0.007574 15.35408 6.16698 7.97124 -0.002720 -0.006754 -0.007574 5.44216 1.78099 8.06817 -0.002720 0.006754 -0.007574 13.47309 1.78099 1.19691 0.002720 0.006754 0.007574 20.38595 3.87814 8.46941 -0.026298 -0.016545 0.040442 18.35313 3.87814 0.60181 0.026298 -0.016545 -0.040442 8.44121 4.06983 0.69874 0.026298 0.016545 -0.040442 10.47404 4.06983 8.56634 -0.026298 0.016545 0.040442 20.91622 4.14201 3.78778 -0.000472 -0.004157 0.009932 17.82287 4.14201 5.28344 0.000472 -0.004157 -0.009932 7.91095 3.80596 5.38037 0.000472 0.004157 -0.009932 11.00430 3.80596 3.88471 -0.000472 0.004157 0.009932 20.67283 5.07228 6.01201 -0.032152 0.007044 0.015595 18.06625 5.07228 3.05921 0.032152 0.007044 -0.015595 8.15433 2.87569 3.15614 0.032152 -0.007044 -0.015595 10.76091 2.87569 6.10894 -0.032152 -0.007044 0.015595 20.86310 6.55789 4.07379 -0.072444 0.011615 -0.014114 17.87599 6.55789 4.99744 0.072444 0.011615 0.014114 7.96407 1.39008 5.09436 0.072444 -0.011615 0.014114 10.95118 1.39008 4.17072 -0.072444 -0.011615 -0.014114 20.28690 1.46030 8.71506 0.040431 -0.027055 0.006334 18.45218 1.46030 0.35616 -0.040431 -0.027055 -0.006334 8.54026 6.48767 0.45309 -0.040431 0.027055 -0.006334 10.37499 6.48767 8.81199 0.040431 0.027055 0.006334 21.19668 2.92471 1.23459 0.020097 0.000345 0.015543 17.54240 2.92471 7.83663 -0.020097 0.000345 -0.015543 7.63048 5.02326 7.93356 -0.020097 -0.000345 -0.015543 11.28476 5.02326 1.33152 0.020097 -0.000345 0.015543 22.77507 5.33503 4.84015 0.007948 -0.068832 -0.051940 15.96402 5.33503 4.23107 -0.007948 -0.068832 0.051940 6.05210 2.61294 4.32800 -0.007948 0.068832 0.051940 12.86315 2.61294 4.93708 0.007948 0.068832 -0.051940 3.38001 2.65751 0.07105 0.006915 -0.021161 0.005349 15.53524 2.65751 9.19403 -0.006915 -0.021161 -0.005349 25.44715 5.29046 9.09710 -0.006915 0.021161 -0.005349 13.29193 5.29046 -0.02588 0.006915 0.021161 0.005349 0.81345 0.00000 1.88386 -0.000160 0.000000 0.033494 18.10180 0.00000 7.38122 0.000160 -0.000000 -0.033494 9.98072 0.00000 6.59301 -0.003701 -0.000000 0.011455 8.93453 0.00000 2.67206 0.003701 0.000000 -0.011455 3.57654 2.67946 5.99160 -0.029790 0.001240 0.002564 15.33871 2.67946 3.27348 0.029790 0.001240 -0.002564 25.25063 5.26851 3.17655 0.029790 -0.001240 -0.002564 13.48846 5.26851 5.89467 -0.029790 -0.001240 0.002564 20.38273 5.80480 1.42900 -0.053559 -0.003917 -0.050377 18.35635 5.80480 7.64222 0.053559 -0.003917 0.050377 8.44444 2.14317 7.73915 0.053559 0.003917 0.050377 10.47081 2.14317 1.52593 -0.053559 0.003917 -0.050377 19.66950 2.17294 6.12518 0.033407 0.032825 -0.045381 19.06958 2.17294 2.94604 -0.033407 0.032825 0.045381 9.15766 5.77503 3.04297 -0.033407 -0.032825 0.045381 9.75758 5.77503 6.22211 0.033407 -0.032825 -0.045381 3.59535 3.00193 3.10976 0.014418 0.006470 0.012742 15.31990 3.00193 6.15532 -0.014418 0.006470 -0.012742 25.23182 4.94604 6.05839 -0.014418 -0.006470 -0.012742 13.50726 4.94604 3.01283 0.014418 -0.006470 0.012742 12.22257 0.00000 7.95626 -0.041515 0.000000 -0.058033 6.69268 0.00000 1.30882 0.041515 0.000000 0.058033 1.78513 0.00000 2.04835 0.010558 0.000000 -0.021560 17.13012 0.00000 7.21673 -0.010558 -0.000000 0.021560 0.39810 0.00000 2.76135 -0.023046 0.000000 0.085184 18.51715 0.00000 6.50373 0.023046 -0.000000 -0.085184 10.86892 0.00000 7.04887 0.078697 0.000000 -0.073505 8.04632 0.00000 2.21621 -0.078697 0.000000 0.073505 9.34334 0.00000 7.32535 -0.034374 0.000000 0.017160 9.57191 0.00000 1.93973 0.034374 0.000000 -0.017160 4.17839 2.36131 6.73371 0.008986 0.004364 0.018360 14.73686 2.36131 2.53137 -0.008986 0.004364 -0.018360 24.64878 5.58666 2.43444 -0.008986 -0.004364 -0.018360 14.09031 5.58666 6.63678 0.008986 -0.004364 0.018360 3.04239 1.89104 5.71004 -0.004272 0.036519 0.029862 15.87285 1.89104 3.55504 0.004272 0.036519 -0.029862 25.78477 6.05693 3.45811 0.004272 -0.036519 -0.029862 12.95431 6.05693 5.61311 -0.004272 -0.036519 0.029862 21.17186 5.69495 0.85268 0.037084 0.012047 0.050443 17.56723 5.69495 8.21854 -0.037084 0.012047 -0.050443 7.65531 2.25302 8.31547 -0.037084 -0.012047 -0.050443 11.25994 2.25302 0.94961 0.037084 -0.012047 0.050443 20.73624 6.23067 2.24754 -0.030036 0.013874 -0.010998 18.00284 6.23067 6.82369 0.030036 0.013874 0.010998 8.09093 1.71730 6.92061 0.030036 -0.013874 0.010998 10.82432 1.71730 2.34446 -0.030036 -0.013874 -0.010998 20.30685 2.06254 5.39516 0.066900 0.018821 0.011738 18.43223 2.06254 3.67606 -0.066900 0.018821 -0.011738 8.52031 5.88543 3.77299 -0.066900 -0.018821 -0.011738 10.39493 5.88543 5.49209 0.066900 -0.018821 0.011738 20.03475 1.69347 6.90906 0.012564 -0.035476 -0.013753 18.70433 1.69347 2.16216 -0.012564 -0.035476 0.013753 8.79242 6.25450 2.25909 -0.012564 0.035476 0.013753 10.12283 6.25450 7.00599 0.012564 0.035476 -0.013753 3.68519 2.02419 2.99133 -0.005116 -0.013448 0.028043 15.23006 2.02419 6.27375 0.005116 -0.013448 -0.028043 25.14198 5.92378 6.17682 0.005116 0.013448 -0.028043 13.59711 5.92378 2.89440 -0.005116 0.013448 0.028043 22.56158 3.21747 2.47729 0.027416 0.003009 0.004148 16.17750 3.21747 6.59393 -0.027416 0.003009 -0.004148 6.26559 4.73050 6.69086 -0.027416 -0.003009 -0.004148 12.64966 4.73050 2.57422 0.027416 -0.003009 0.004148 13.16996 0.00000 7.65981 -0.024550 0.000000 -0.016951 5.74529 0.00000 1.60527 0.024550 -0.000000 0.016951 12.21760 0.00000 8.93800 -0.019457 -0.000000 0.001500 6.69764 0.00000 0.32708 0.019457 0.000000 -0.001500 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0088149589 eV energy without entropy= -689.0088149589 energy(sigma->0) = -689.00881496 d Force = 0.6587747E-02[ 0.418E-02, 0.900E-02] d Energy = 0.6610302E-02-0.226E-04 d Force = 0.4693585E+01[ 0.468E+01, 0.471E+01] d Ewald = 0.5818344E+01-0.112E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006610 1 .order -0.006617 -0.009005 -0.004228 (g-gl).g = 0.273E-01 g.g = 0.297E-01 gl.gl = 0.613E-01 g(Force) = 0.294E-01 g(Stress)= 0.214E-03 ortho = 0.376E-03 gamma = 0.44622 trial = 0.30193 opt step = 0.56923 (harmonic = 0.56923) maximal distance =0.01376894 next E = -689.010693 (d E = -0.00849) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1383773E-02 (-0.1060544E+00) number of electron 560.0000012 magnetization augmentation part 35.1081018 magnetization free energy = -0.676296645904E+03 energy without entropy= -0.676296645904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2052738E-02 (-0.2532991E-02) number of electron 560.0000012 magnetization augmentation part 35.1118879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9531 0.9531 free energy = -0.676298698642E+03 energy without entropy= -0.676298698642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1523092E-03 (-0.5778006E-04) number of electron 560.0000012 magnetization augmentation part 35.1117178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 1.0785 1.8009 free energy = -0.676298546333E+03 energy without entropy= -0.676298546333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1927877E-04 (-0.3237336E-04) number of electron 560.0000012 magnetization augmentation part 35.1108763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4101 2.2534 0.9884 0.9884 free energy = -0.676298527054E+03 energy without entropy= -0.676298527054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3885936E-05 (-0.5314521E-05) number of electron 560.0000012 magnetization augmentation part 35.1108763 magnetization free energy = -0.676298530940E+03 energy without entropy= -0.676298530940E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3018 2 -35.3018 3 -34.9875 4 -34.9875 5 -34.8406 6 -34.8406 7 -34.8406 8 -34.8406 9 -38.8804 10 -38.9643 11 -38.8558 12 -38.8558 13 -38.8730 14 -38.8730 15 -38.8730 16 -38.8730 17 -94.9820 18 -94.9820 19 -94.9820 20 -94.9820 21 -94.7661 22 -94.7661 23 -94.7661 24 -94.7661 25 -93.7328 26 -93.7328 27 -93.2374 28 -93.2374 29 -93.0421 30 -93.0421 31 -93.0421 32 -93.0421 33 -74.3516 34 -74.3516 35 -74.3516 36 -74.3516 37 -74.5039 38 -74.5039 39 -74.5039 40 -74.5039 41 -74.4847 42 -74.4847 43 -74.4847 44 -74.4847 45 -74.6371 46 -74.6371 47 -74.6371 48 -74.6371 49 -74.5232 50 -74.5232 51 -74.5232 52 -74.5232 53 -74.4161 54 -74.4161 55 -74.4161 56 -74.4161 57 -74.5762 58 -74.5762 59 -74.5762 60 -74.5762 61 -74.0838 62 -74.0838 63 -74.0838 64 -74.0838 65 -74.9860 66 -74.9860 67 -74.5914 68 -74.5914 69 -74.9135 70 -74.9135 71 -74.9135 72 -74.9135 73 -74.8674 74 -74.8674 75 -74.8674 76 -74.8674 77 -75.1116 78 -75.1116 79 -75.1116 80 -75.1116 81 -74.9573 82 -74.9573 83 -74.9573 84 -74.9573 85 -74.7750 86 -74.7750 87 -38.4745 88 -38.4745 89 -38.9182 90 -38.9182 91 -37.7505 92 -37.7505 93 -38.6664 94 -38.6664 95 -38.0492 96 -38.0492 97 -38.0492 98 -38.0492 99 -38.3694 100 -38.3693 101 -38.3694 102 -38.3693 103 -38.3411 104 -38.3411 105 -38.3411 106 -38.3411 107 -38.4318 108 -38.4318 109 -38.4318 110 -38.4318 111 -38.8345 112 -38.8345 113 -38.8345 114 -38.8345 115 -38.5307 116 -38.5307 117 -38.5307 118 -38.5307 119 -38.4590 120 -38.4589 121 -38.4590 122 -38.4589 123 -38.2883 124 -38.2882 125 -38.2883 126 -38.2882 127 -38.3102 128 -38.3102 129 -38.4085 130 -38.4085 E-fermi : -0.0501 XC(G=0): -8.6680 alpha+bet : -7.9132 Fermi energy: -0.0501413555 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0250 2.00000 2 -28.0250 2.00000 3 -27.7255 2.00000 4 -27.7255 2.00000 5 -27.5774 2.00000 6 -27.5773 2.00000 7 -27.5692 2.00000 8 -27.5691 2.00000 9 -23.4397 2.00000 10 -23.4295 2.00000 11 -23.3815 2.00000 12 -23.3773 2.00000 13 -23.1862 2.00000 14 -23.1809 2.00000 15 -23.1194 2.00000 16 -23.1147 2.00000 17 -19.9102 2.00000 18 -19.8705 2.00000 19 -19.8365 2.00000 20 -19.8000 2.00000 21 -19.7509 2.00000 22 -19.7260 2.00000 23 -19.7200 2.00000 24 -19.7178 2.00000 25 -19.6562 2.00000 26 -19.6526 2.00000 27 -19.6434 2.00000 28 -19.6296 2.00000 29 -19.6276 2.00000 30 -19.6238 2.00000 31 -19.5348 2.00000 32 -19.5312 2.00000 33 -19.5172 2.00000 34 -19.5161 2.00000 35 -19.4783 2.00000 36 -19.4717 2.00000 37 -19.2778 2.00000 38 -19.2406 2.00000 39 -19.2170 2.00000 40 -19.2054 2.00000 41 -19.1965 2.00000 42 -19.1921 2.00000 43 -19.1875 2.00000 44 -19.1720 2.00000 45 -19.1668 2.00000 46 -19.1261 2.00000 47 -19.0839 2.00000 48 -19.0755 2.00000 49 -19.0490 2.00000 50 -19.0253 2.00000 51 -19.0230 2.00000 52 -19.0006 2.00000 53 -18.9979 2.00000 54 -18.9918 2.00000 55 -18.9397 2.00000 56 -18.9378 2.00000 57 -18.9335 2.00000 58 -18.9251 2.00000 59 -18.8795 2.00000 60 -18.8584 2.00000 61 -18.8166 2.00000 62 -18.7925 2.00000 63 -13.4049 2.00000 64 -13.4033 2.00000 65 -12.8432 2.00000 66 -12.8381 2.00000 67 -12.7914 2.00000 68 -12.7899 2.00000 69 -12.6720 2.00000 70 -12.6674 2.00000 71 -11.5412 2.00000 72 -11.5409 2.00000 73 -11.5314 2.00000 74 -11.5295 2.00000 75 -11.4957 2.00000 76 -11.4956 2.00000 77 -11.2543 2.00000 78 -11.2531 2.00000 79 -11.2313 2.00000 80 -11.2267 2.00000 81 -11.2183 2.00000 82 -11.2177 2.00000 83 -11.1688 2.00000 84 -11.1607 2.00000 85 -11.1284 2.00000 86 -11.1224 2.00000 87 -11.0974 2.00000 88 -11.0932 2.00000 89 -11.0732 2.00000 90 -11.0684 2.00000 91 -11.0677 2.00000 92 -11.0647 2.00000 93 -11.0490 2.00000 94 -11.0481 2.00000 95 -9.4591 2.00000 96 -9.2930 2.00000 97 -9.2760 2.00000 98 -9.1473 2.00000 99 -9.0896 2.00000 100 -8.9060 2.00000 101 -8.8848 2.00000 102 -8.7306 2.00000 103 -7.9946 2.00000 104 -7.8150 2.00000 105 -7.8144 2.00000 106 -7.6882 2.00000 107 -7.6654 2.00000 108 -7.6468 2.00000 109 -7.6060 2.00000 110 -7.5782 2.00000 111 -7.5142 2.00000 112 -7.4965 2.00000 113 -7.4953 2.00000 114 -7.4718 2.00000 115 -7.4353 2.00000 116 -7.3831 2.00000 117 -7.3816 2.00000 118 -7.3586 2.00000 119 -7.3560 2.00000 120 -7.3169 2.00000 121 -7.3043 2.00000 122 -7.2991 2.00000 123 -7.2012 2.00000 124 -7.0947 2.00000 125 -7.0399 2.00000 126 -7.0110 2.00000 127 -6.9816 2.00000 128 -6.8746 2.00000 129 -6.7917 2.00000 130 -6.7737 2.00000 131 -6.6642 2.00000 132 -6.6533 2.00000 133 -6.6526 2.00000 134 -6.6001 2.00000 135 -6.5815 2.00000 136 -6.4717 2.00000 137 -6.4160 2.00000 138 -6.3974 2.00000 139 -6.3402 2.00000 140 -6.2677 2.00000 141 -6.2607 2.00000 142 -6.2397 2.00000 143 -6.1105 2.00000 144 -6.1001 2.00000 145 -5.9988 2.00000 146 -5.9913 2.00000 147 -5.7934 2.00000 148 -5.7517 2.00000 149 -5.3177 2.00000 150 -5.2861 2.00000 151 -5.0912 2.00000 152 -5.0411 2.00000 153 -4.9317 2.00000 154 -4.9060 2.00000 155 -4.8738 2.00000 156 -4.8062 2.00000 157 -4.7940 2.00000 158 -4.6599 2.00000 159 -4.5295 2.00000 160 -4.5198 2.00000 161 -4.5120 2.00000 162 -4.4603 2.00000 163 -4.3869 2.00000 164 -4.3698 2.00000 165 -4.3450 2.00000 166 -4.3031 2.00000 167 -4.1981 2.00000 168 -4.1908 2.00000 169 -3.7661 2.00000 170 -3.7522 2.00000 171 -3.7358 2.00000 172 -3.6581 2.00000 173 -3.6326 2.00000 174 -3.6148 2.00000 175 -3.5565 2.00000 176 -3.5137 2.00000 177 -3.4813 2.00000 178 -3.4649 2.00000 179 -3.4243 2.00000 180 -3.3576 2.00000 181 -3.3052 2.00000 182 -3.2986 2.00000 183 -3.2917 2.00000 184 -3.2643 2.00000 185 -3.2073 2.00000 186 -3.2002 2.00000 187 -3.1748 2.00000 188 -3.1582 2.00000 189 -3.1461 2.00000 190 -3.1159 2.00000 191 -3.0562 2.00000 192 -3.0111 2.00000 193 -2.9841 2.00000 194 -2.9496 2.00000 195 -2.9365 2.00000 196 -2.8753 2.00000 197 -2.8632 2.00000 198 -2.8447 2.00000 199 -2.8372 2.00000 200 -2.7972 2.00000 201 -2.7904 2.00000 202 -2.6971 2.00000 203 -2.6452 2.00000 204 -2.6350 2.00000 205 -2.5967 2.00000 206 -2.5844 2.00000 207 -2.5579 2.00000 208 -2.5327 2.00000 209 -2.4321 2.00000 210 -2.4163 2.00000 211 -2.2990 2.00000 212 -2.2684 2.00000 213 -2.2505 2.00000 214 -2.2367 2.00000 215 -2.1801 2.00000 216 -2.1744 2.00000 217 -2.1663 2.00000 218 -2.1284 2.00000 219 -2.0835 2.00000 220 -2.0279 2.00000 221 -1.9849 2.00000 222 -1.9127 2.00000 223 -1.8909 2.00000 224 -1.8561 2.00000 225 -1.7604 2.00000 226 -1.7586 2.00000 227 -1.7297 2.00000 228 -1.6858 2.00000 229 -1.5640 2.00000 230 -1.5560 2.00000 231 -1.5245 2.00000 232 -1.5183 2.00000 233 -1.4864 2.00000 234 -1.4824 2.00000 235 -1.3801 2.00000 236 -1.3455 2.00000 237 -1.2786 2.00000 238 -1.2721 2.00000 239 -1.2166 2.00000 240 -1.1962 2.00000 241 -1.1945 2.00000 242 -1.1759 2.00000 243 -1.1610 2.00000 244 -1.1512 2.00000 245 -1.1404 2.00000 246 -1.0961 2.00000 247 -1.0935 2.00000 248 -1.0573 2.00000 249 -1.0558 2.00000 250 -1.0491 2.00000 251 -1.0338 2.00000 252 -1.0024 2.00000 253 -0.9609 2.00000 254 -0.9598 2.00000 255 -0.9474 2.00000 256 -0.9456 2.00000 257 -0.9326 2.00000 258 -0.9128 2.00000 259 -0.9016 2.00000 260 -0.8818 2.00000 261 -0.8737 2.00000 262 -0.8530 2.00000 263 -0.8230 2.00000 264 -0.8212 2.00000 265 -0.7961 2.00000 266 -0.7814 2.00000 267 -0.7649 2.00000 268 -0.7507 2.00000 269 -0.7425 2.00000 270 -0.7298 2.00000 271 -0.6784 2.00000 272 -0.6556 2.00000 273 -0.6458 2.00000 274 -0.6387 2.00000 275 -0.6005 2.00000 276 -0.5957 2.00000 277 -0.5846 2.00000 278 -0.5477 2.00000 279 -0.3083 2.00000 280 -0.3042 2.00000 281 4.6755 0.00000 282 5.8161 0.00000 283 6.0507 0.00000 284 6.3166 0.00000 285 6.4748 0.00000 286 6.5959 0.00000 287 6.6817 0.00000 288 6.6982 0.00000 289 6.8596 0.00000 290 6.9589 0.00000 291 7.0615 0.00000 292 7.0881 0.00000 293 7.1217 0.00000 294 7.2398 0.00000 295 7.2661 0.00000 296 7.2879 0.00000 297 7.3572 0.00000 298 7.4609 0.00000 299 7.5168 0.00000 300 7.6167 0.00000 301 7.6618 0.00000 302 7.6641 0.00000 303 7.7185 0.00000 304 7.7613 0.00000 305 7.7742 0.00000 306 7.8549 0.00000 307 7.8827 0.00000 308 7.8892 0.00000 309 7.9296 0.00000 310 7.9975 0.00000 311 8.0164 0.00000 312 8.0561 0.00000 313 8.0678 0.00000 314 8.0937 0.00000 315 8.1354 0.00000 316 8.1428 0.00000 317 8.1614 0.00000 318 8.2004 0.00000 319 8.2013 0.00000 320 8.2455 0.00000 321 8.2481 0.00000 322 8.3205 0.00000 323 8.3325 0.00000 324 8.4101 0.00000 325 8.4357 0.00000 326 8.4385 0.00000 327 8.4830 0.00000 328 8.5260 0.00000 329 8.5770 0.00000 330 8.6247 0.00000 331 8.6293 0.00000 332 8.6300 0.00000 333 8.6549 0.00000 334 8.7031 0.00000 335 8.7246 0.00000 336 8.7526 0.00000 337 8.7948 0.00000 338 8.8239 0.00000 339 8.8657 0.00000 340 8.8730 0.00000 341 8.8850 0.00000 342 8.9522 0.00000 343 8.9523 0.00000 344 9.0034 0.00000 345 9.0067 0.00000 346 9.0409 0.00000 347 9.0862 0.00000 348 9.1057 0.00000 349 9.1283 0.00000 350 9.1660 0.00000 351 9.2059 0.00000 352 9.2727 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0250 2.00000 2 -28.0250 2.00000 3 -27.7255 2.00000 4 -27.7255 2.00000 5 -27.5774 2.00000 6 -27.5774 2.00000 7 -27.5692 2.00000 8 -27.5692 2.00000 9 -23.4389 2.00000 10 -23.4303 2.00000 11 -23.3823 2.00000 12 -23.3765 2.00000 13 -23.1868 2.00000 14 -23.1803 2.00000 15 -23.1187 2.00000 16 -23.1153 2.00000 17 -19.9101 2.00000 18 -19.8696 2.00000 19 -19.8368 2.00000 20 -19.8030 2.00000 21 -19.7437 2.00000 22 -19.7327 2.00000 23 -19.7201 2.00000 24 -19.7113 2.00000 25 -19.6583 2.00000 26 -19.6574 2.00000 27 -19.6483 2.00000 28 -19.6359 2.00000 29 -19.6241 2.00000 30 -19.6141 2.00000 31 -19.5348 2.00000 32 -19.5301 2.00000 33 -19.5174 2.00000 34 -19.5167 2.00000 35 -19.4750 2.00000 36 -19.4747 2.00000 37 -19.2754 2.00000 38 -19.2424 2.00000 39 -19.2154 2.00000 40 -19.2079 2.00000 41 -19.1985 2.00000 42 -19.1945 2.00000 43 -19.1861 2.00000 44 -19.1742 2.00000 45 -19.1677 2.00000 46 -19.1247 2.00000 47 -19.0818 2.00000 48 -19.0620 2.00000 49 -19.0536 2.00000 50 -19.0311 2.00000 51 -19.0237 2.00000 52 -19.0004 2.00000 53 -18.9969 2.00000 54 -18.9937 2.00000 55 -18.9404 2.00000 56 -18.9368 2.00000 57 -18.9342 2.00000 58 -18.9243 2.00000 59 -18.8793 2.00000 60 -18.8583 2.00000 61 -18.8165 2.00000 62 -18.7928 2.00000 63 -13.4041 2.00000 64 -13.4041 2.00000 65 -12.8412 2.00000 66 -12.8403 2.00000 67 -12.7910 2.00000 68 -12.7904 2.00000 69 -12.6697 2.00000 70 -12.6694 2.00000 71 -11.5413 2.00000 72 -11.5410 2.00000 73 -11.5308 2.00000 74 -11.5300 2.00000 75 -11.4957 2.00000 76 -11.4956 2.00000 77 -11.2538 2.00000 78 -11.2536 2.00000 79 -11.2300 2.00000 80 -11.2295 2.00000 81 -11.2178 2.00000 82 -11.2172 2.00000 83 -11.1649 2.00000 84 -11.1648 2.00000 85 -11.1253 2.00000 86 -11.1252 2.00000 87 -11.0953 2.00000 88 -11.0952 2.00000 89 -11.0717 2.00000 90 -11.0714 2.00000 91 -11.0657 2.00000 92 -11.0656 2.00000 93 -11.0486 2.00000 94 -11.0486 2.00000 95 -9.4426 2.00000 96 -9.3426 2.00000 97 -9.2514 2.00000 98 -9.1442 2.00000 99 -9.0508 2.00000 100 -8.9763 2.00000 101 -8.8295 2.00000 102 -8.7512 2.00000 103 -7.9820 2.00000 104 -7.8487 2.00000 105 -7.8155 2.00000 106 -7.6660 2.00000 107 -7.6605 2.00000 108 -7.6393 2.00000 109 -7.5969 2.00000 110 -7.5942 2.00000 111 -7.5297 2.00000 112 -7.5023 2.00000 113 -7.4598 2.00000 114 -7.4478 2.00000 115 -7.4256 2.00000 116 -7.4143 2.00000 117 -7.3852 2.00000 118 -7.3772 2.00000 119 -7.3438 2.00000 120 -7.3410 2.00000 121 -7.2924 2.00000 122 -7.2791 2.00000 123 -7.1762 2.00000 124 -7.1039 2.00000 125 -7.0479 2.00000 126 -7.0279 2.00000 127 -6.9946 2.00000 128 -6.9377 2.00000 129 -6.7471 2.00000 130 -6.7348 2.00000 131 -6.7034 2.00000 132 -6.6623 2.00000 133 -6.6253 2.00000 134 -6.6036 2.00000 135 -6.5432 2.00000 136 -6.4659 2.00000 137 -6.4485 2.00000 138 -6.4191 2.00000 139 -6.3179 2.00000 140 -6.2706 2.00000 141 -6.2563 2.00000 142 -6.2509 2.00000 143 -6.1052 2.00000 144 -6.1030 2.00000 145 -5.9990 2.00000 146 -5.9883 2.00000 147 -5.7819 2.00000 148 -5.7630 2.00000 149 -5.3068 2.00000 150 -5.2942 2.00000 151 -5.1097 2.00000 152 -5.0367 2.00000 153 -4.9420 2.00000 154 -4.8850 2.00000 155 -4.8574 2.00000 156 -4.8218 2.00000 157 -4.7415 2.00000 158 -4.7131 2.00000 159 -4.5416 2.00000 160 -4.5281 2.00000 161 -4.4577 2.00000 162 -4.4485 2.00000 163 -4.3951 2.00000 164 -4.3866 2.00000 165 -4.3372 2.00000 166 -4.3307 2.00000 167 -4.2060 2.00000 168 -4.1894 2.00000 169 -3.7739 2.00000 170 -3.7694 2.00000 171 -3.7106 2.00000 172 -3.6601 2.00000 173 -3.6428 2.00000 174 -3.5896 2.00000 175 -3.5702 2.00000 176 -3.5304 2.00000 177 -3.4963 2.00000 178 -3.4604 2.00000 179 -3.3941 2.00000 180 -3.3912 2.00000 181 -3.3104 2.00000 182 -3.2921 2.00000 183 -3.2703 2.00000 184 -3.2508 2.00000 185 -3.2065 2.00000 186 -3.1864 2.00000 187 -3.1828 2.00000 188 -3.1710 2.00000 189 -3.1410 2.00000 190 -3.1141 2.00000 191 -3.0655 2.00000 192 -2.9864 2.00000 193 -2.9852 2.00000 194 -2.9399 2.00000 195 -2.9317 2.00000 196 -2.9093 2.00000 197 -2.8943 2.00000 198 -2.8678 2.00000 199 -2.8231 2.00000 200 -2.7889 2.00000 201 -2.7245 2.00000 202 -2.7195 2.00000 203 -2.6434 2.00000 204 -2.6244 2.00000 205 -2.5984 2.00000 206 -2.5896 2.00000 207 -2.5476 2.00000 208 -2.5327 2.00000 209 -2.4442 2.00000 210 -2.4113 2.00000 211 -2.2903 2.00000 212 -2.2884 2.00000 213 -2.2233 2.00000 214 -2.2199 2.00000 215 -2.1978 2.00000 216 -2.1807 2.00000 217 -2.1637 2.00000 218 -2.1349 2.00000 219 -2.0971 2.00000 220 -2.0612 2.00000 221 -1.9322 2.00000 222 -1.9047 2.00000 223 -1.8985 2.00000 224 -1.8694 2.00000 225 -1.7642 2.00000 226 -1.7634 2.00000 227 -1.7211 2.00000 228 -1.7070 2.00000 229 -1.5574 2.00000 230 -1.5567 2.00000 231 -1.5211 2.00000 232 -1.5117 2.00000 233 -1.4979 2.00000 234 -1.4501 2.00000 235 -1.3729 2.00000 236 -1.3667 2.00000 237 -1.2876 2.00000 238 -1.2481 2.00000 239 -1.2119 2.00000 240 -1.2016 2.00000 241 -1.1971 2.00000 242 -1.1792 2.00000 243 -1.1583 2.00000 244 -1.1457 2.00000 245 -1.1374 2.00000 246 -1.1063 2.00000 247 -1.1054 2.00000 248 -1.0916 2.00000 249 -1.0328 2.00000 250 -1.0307 2.00000 251 -1.0229 2.00000 252 -1.0116 2.00000 253 -0.9858 2.00000 254 -0.9769 2.00000 255 -0.9457 2.00000 256 -0.9457 2.00000 257 -0.9286 2.00000 258 -0.9083 2.00000 259 -0.8995 2.00000 260 -0.8742 2.00000 261 -0.8665 2.00000 262 -0.8369 2.00000 263 -0.8146 2.00000 264 -0.8102 2.00000 265 -0.8052 2.00000 266 -0.7833 2.00000 267 -0.7811 2.00000 268 -0.7543 2.00000 269 -0.7427 2.00000 270 -0.7328 2.00000 271 -0.7067 2.00000 272 -0.6583 2.00000 273 -0.6525 2.00000 274 -0.6358 2.00000 275 -0.5989 2.00000 276 -0.5804 2.00000 277 -0.5710 2.00000 278 -0.5436 2.00000 279 -0.3161 2.00000 280 -0.3106 2.00000 281 5.0544 0.00000 282 5.1763 0.00000 283 6.1255 0.00000 284 6.2274 0.00000 285 6.4890 0.00000 286 6.6564 0.00000 287 6.7037 0.00000 288 6.7182 0.00000 289 6.9209 0.00000 290 6.9744 0.00000 291 7.1509 0.00000 292 7.1733 0.00000 293 7.2643 0.00000 294 7.2741 0.00000 295 7.2941 0.00000 296 7.3164 0.00000 297 7.3861 0.00000 298 7.5084 0.00000 299 7.5376 0.00000 300 7.5773 0.00000 301 7.6269 0.00000 302 7.6494 0.00000 303 7.6925 0.00000 304 7.7367 0.00000 305 7.7463 0.00000 306 7.8182 0.00000 307 7.8810 0.00000 308 7.8954 0.00000 309 7.8999 0.00000 310 7.9385 0.00000 311 7.9482 0.00000 312 8.0030 0.00000 313 8.0366 0.00000 314 8.0764 0.00000 315 8.1059 0.00000 316 8.1264 0.00000 317 8.1429 0.00000 318 8.1808 0.00000 319 8.2289 0.00000 320 8.2498 0.00000 321 8.3053 0.00000 322 8.3577 0.00000 323 8.3633 0.00000 324 8.4109 0.00000 325 8.4220 0.00000 326 8.4771 0.00000 327 8.4865 0.00000 328 8.4999 0.00000 329 8.5295 0.00000 330 8.5531 0.00000 331 8.5849 0.00000 332 8.6272 0.00000 333 8.6351 0.00000 334 8.6681 0.00000 335 8.6987 0.00000 336 8.7372 0.00000 337 8.7789 0.00000 338 8.8312 0.00000 339 8.8599 0.00000 340 8.8686 0.00000 341 8.9318 0.00000 342 8.9497 0.00000 343 8.9655 0.00000 344 9.0009 0.00000 345 9.0029 0.00000 346 9.0526 0.00000 347 9.0850 0.00000 348 9.1461 0.00000 349 9.1722 0.00000 350 9.1738 0.00000 351 9.2183 0.00000 352 9.2195 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0250 2.00000 2 -28.0250 2.00000 3 -27.7255 2.00000 4 -27.7255 2.00000 5 -27.5774 2.00000 6 -27.5773 2.00000 7 -27.5692 2.00000 8 -27.5691 2.00000 9 -23.4381 2.00000 10 -23.4311 2.00000 11 -23.3833 2.00000 12 -23.3757 2.00000 13 -23.1873 2.00000 14 -23.1797 2.00000 15 -23.1182 2.00000 16 -23.1160 2.00000 17 -19.9105 2.00000 18 -19.8704 2.00000 19 -19.8365 2.00000 20 -19.7991 2.00000 21 -19.7337 2.00000 22 -19.7325 2.00000 23 -19.7315 2.00000 24 -19.7180 2.00000 25 -19.6606 2.00000 26 -19.6509 2.00000 27 -19.6496 2.00000 28 -19.6283 2.00000 29 -19.6274 2.00000 30 -19.6183 2.00000 31 -19.5343 2.00000 32 -19.5292 2.00000 33 -19.5190 2.00000 34 -19.5156 2.00000 35 -19.4756 2.00000 36 -19.4741 2.00000 37 -19.2722 2.00000 38 -19.2439 2.00000 39 -19.2151 2.00000 40 -19.2092 2.00000 41 -19.2047 2.00000 42 -19.1926 2.00000 43 -19.1860 2.00000 44 -19.1767 2.00000 45 -19.1675 2.00000 46 -19.1232 2.00000 47 -19.0673 2.00000 48 -19.0588 2.00000 49 -19.0556 2.00000 50 -19.0425 2.00000 51 -19.0270 2.00000 52 -19.0017 2.00000 53 -18.9944 2.00000 54 -18.9929 2.00000 55 -18.9411 2.00000 56 -18.9364 2.00000 57 -18.9346 2.00000 58 -18.9234 2.00000 59 -18.8792 2.00000 60 -18.8582 2.00000 61 -18.8164 2.00000 62 -18.7930 2.00000 63 -13.4048 2.00000 64 -13.4034 2.00000 65 -12.8438 2.00000 66 -12.8376 2.00000 67 -12.7912 2.00000 68 -12.7899 2.00000 69 -12.6722 2.00000 70 -12.6669 2.00000 71 -11.5417 2.00000 72 -11.5407 2.00000 73 -11.5306 2.00000 74 -11.5302 2.00000 75 -11.4957 2.00000 76 -11.4955 2.00000 77 -11.2542 2.00000 78 -11.2532 2.00000 79 -11.2308 2.00000 80 -11.2277 2.00000 81 -11.2186 2.00000 82 -11.2178 2.00000 83 -11.1694 2.00000 84 -11.1599 2.00000 85 -11.1277 2.00000 86 -11.1238 2.00000 87 -11.0977 2.00000 88 -11.0929 2.00000 89 -11.0736 2.00000 90 -11.0680 2.00000 91 -11.0673 2.00000 92 -11.0652 2.00000 93 -11.0488 2.00000 94 -11.0484 2.00000 95 -9.4645 2.00000 96 -9.2806 2.00000 97 -9.2595 2.00000 98 -9.1217 2.00000 99 -9.1134 2.00000 100 -8.9407 2.00000 101 -8.9192 2.00000 102 -8.6825 2.00000 103 -7.9870 2.00000 104 -7.8309 2.00000 105 -7.8222 2.00000 106 -7.7024 2.00000 107 -7.6557 2.00000 108 -7.6355 2.00000 109 -7.6297 2.00000 110 -7.5566 2.00000 111 -7.5068 2.00000 112 -7.4944 2.00000 113 -7.4653 2.00000 114 -7.4519 2.00000 115 -7.4282 2.00000 116 -7.4224 2.00000 117 -7.3729 2.00000 118 -7.3699 2.00000 119 -7.3545 2.00000 120 -7.3324 2.00000 121 -7.2953 2.00000 122 -7.2794 2.00000 123 -7.2097 2.00000 124 -7.1064 2.00000 125 -7.0260 2.00000 126 -7.0255 2.00000 127 -6.9973 2.00000 128 -6.8945 2.00000 129 -6.8029 2.00000 130 -6.7852 2.00000 131 -6.6600 2.00000 132 -6.6557 2.00000 133 -6.6028 2.00000 134 -6.5910 2.00000 135 -6.5559 2.00000 136 -6.4826 2.00000 137 -6.4471 2.00000 138 -6.4231 2.00000 139 -6.3269 2.00000 140 -6.2579 2.00000 141 -6.2519 2.00000 142 -6.2468 2.00000 143 -6.1160 2.00000 144 -6.0957 2.00000 145 -6.0106 2.00000 146 -5.9730 2.00000 147 -5.7756 2.00000 148 -5.7712 2.00000 149 -5.3360 2.00000 150 -5.2491 2.00000 151 -5.1275 2.00000 152 -5.0325 2.00000 153 -4.9483 2.00000 154 -4.9027 2.00000 155 -4.8509 2.00000 156 -4.8008 2.00000 157 -4.7546 2.00000 158 -4.6780 2.00000 159 -4.5825 2.00000 160 -4.5221 2.00000 161 -4.4913 2.00000 162 -4.3997 2.00000 163 -4.3821 2.00000 164 -4.3710 2.00000 165 -4.3613 2.00000 166 -4.3475 2.00000 167 -4.2110 2.00000 168 -4.1878 2.00000 169 -3.7895 2.00000 170 -3.7419 2.00000 171 -3.7359 2.00000 172 -3.6717 2.00000 173 -3.6275 2.00000 174 -3.6078 2.00000 175 -3.5285 2.00000 176 -3.5205 2.00000 177 -3.5126 2.00000 178 -3.4456 2.00000 179 -3.4057 2.00000 180 -3.3952 2.00000 181 -3.3377 2.00000 182 -3.2889 2.00000 183 -3.2700 2.00000 184 -3.2509 2.00000 185 -3.2301 2.00000 186 -3.1770 2.00000 187 -3.1694 2.00000 188 -3.1590 2.00000 189 -3.1323 2.00000 190 -3.1092 2.00000 191 -3.0629 2.00000 192 -3.0111 2.00000 193 -2.9764 2.00000 194 -2.9678 2.00000 195 -2.9009 2.00000 196 -2.8955 2.00000 197 -2.8902 2.00000 198 -2.8676 2.00000 199 -2.7999 2.00000 200 -2.7958 2.00000 201 -2.7372 2.00000 202 -2.7032 2.00000 203 -2.6378 2.00000 204 -2.6068 2.00000 205 -2.6028 2.00000 206 -2.5978 2.00000 207 -2.5898 2.00000 208 -2.5175 2.00000 209 -2.4565 2.00000 210 -2.4031 2.00000 211 -2.3140 2.00000 212 -2.2668 2.00000 213 -2.2295 2.00000 214 -2.2040 2.00000 215 -2.2034 2.00000 216 -2.1809 2.00000 217 -2.1750 2.00000 218 -2.1252 2.00000 219 -2.0676 2.00000 220 -2.0243 2.00000 221 -1.9937 2.00000 222 -1.9131 2.00000 223 -1.8996 2.00000 224 -1.8570 2.00000 225 -1.7748 2.00000 226 -1.7573 2.00000 227 -1.7531 2.00000 228 -1.6945 2.00000 229 -1.5606 2.00000 230 -1.5449 2.00000 231 -1.5166 2.00000 232 -1.5027 2.00000 233 -1.5022 2.00000 234 -1.4477 2.00000 235 -1.3707 2.00000 236 -1.3674 2.00000 237 -1.2883 2.00000 238 -1.2452 2.00000 239 -1.2351 2.00000 240 -1.2246 2.00000 241 -1.2126 2.00000 242 -1.1735 2.00000 243 -1.1535 2.00000 244 -1.1386 2.00000 245 -1.1242 2.00000 246 -1.1099 2.00000 247 -1.0650 2.00000 248 -1.0649 2.00000 249 -1.0566 2.00000 250 -1.0428 2.00000 251 -1.0391 2.00000 252 -1.0090 2.00000 253 -0.9921 2.00000 254 -0.9488 2.00000 255 -0.9405 2.00000 256 -0.9365 2.00000 257 -0.9247 2.00000 258 -0.9235 2.00000 259 -0.9114 2.00000 260 -0.8918 2.00000 261 -0.8631 2.00000 262 -0.8429 2.00000 263 -0.8304 2.00000 264 -0.8227 2.00000 265 -0.8199 2.00000 266 -0.7650 2.00000 267 -0.7648 2.00000 268 -0.7497 2.00000 269 -0.7488 2.00000 270 -0.7157 2.00000 271 -0.7061 2.00000 272 -0.6686 2.00000 273 -0.6454 2.00000 274 -0.6397 2.00000 275 -0.5982 2.00000 276 -0.5887 2.00000 277 -0.5778 2.00000 278 -0.5331 2.00000 279 -0.3142 2.00000 280 -0.3074 2.00000 281 5.2536 0.00000 282 5.4157 0.00000 283 5.4371 0.00000 284 5.9956 0.00000 285 6.6448 0.00000 286 6.6476 0.00000 287 6.8539 0.00000 288 6.9546 0.00000 289 7.0144 0.00000 290 7.0564 0.00000 291 7.0791 0.00000 292 7.1642 0.00000 293 7.2810 0.00000 294 7.3014 0.00000 295 7.3595 0.00000 296 7.3596 0.00000 297 7.3726 0.00000 298 7.4375 0.00000 299 7.4595 0.00000 300 7.5338 0.00000 301 7.5779 0.00000 302 7.7392 0.00000 303 7.7422 0.00000 304 7.7954 0.00000 305 7.8145 0.00000 306 7.8240 0.00000 307 7.8498 0.00000 308 7.8646 0.00000 309 7.9074 0.00000 310 7.9428 0.00000 311 7.9773 0.00000 312 7.9819 0.00000 313 8.0509 0.00000 314 8.0518 0.00000 315 8.0832 0.00000 316 8.1158 0.00000 317 8.1168 0.00000 318 8.1264 0.00000 319 8.1298 0.00000 320 8.1866 0.00000 321 8.2547 0.00000 322 8.3318 0.00000 323 8.3885 0.00000 324 8.4057 0.00000 325 8.4315 0.00000 326 8.4841 0.00000 327 8.4868 0.00000 328 8.5107 0.00000 329 8.5155 0.00000 330 8.5906 0.00000 331 8.6421 0.00000 332 8.6488 0.00000 333 8.6656 0.00000 334 8.6938 0.00000 335 8.7061 0.00000 336 8.7644 0.00000 337 8.7715 0.00000 338 8.7937 0.00000 339 8.8187 0.00000 340 8.8619 0.00000 341 8.8856 0.00000 342 8.8887 0.00000 343 8.9159 0.00000 344 8.9833 0.00000 345 9.0113 0.00000 346 9.0393 0.00000 347 9.1028 0.00000 348 9.1068 0.00000 349 9.1280 0.00000 350 9.1416 0.00000 351 9.1814 0.00000 352 9.2083 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0250 2.00000 2 -28.0250 2.00000 3 -27.7255 2.00000 4 -27.7255 2.00000 5 -27.5774 2.00000 6 -27.5773 2.00000 7 -27.5692 2.00000 8 -27.5691 2.00000 9 -23.4393 2.00000 10 -23.4290 2.00000 11 -23.3813 2.00000 12 -23.3771 2.00000 13 -23.1866 2.00000 14 -23.1813 2.00000 15 -23.1195 2.00000 16 -23.1149 2.00000 17 -19.9184 2.00000 18 -19.8642 2.00000 19 -19.8593 2.00000 20 -19.7736 2.00000 21 -19.7424 2.00000 22 -19.7394 2.00000 23 -19.7268 2.00000 24 -19.7045 2.00000 25 -19.6582 2.00000 26 -19.6559 2.00000 27 -19.6461 2.00000 28 -19.6444 2.00000 29 -19.6244 2.00000 30 -19.6000 2.00000 31 -19.5335 2.00000 32 -19.5296 2.00000 33 -19.5191 2.00000 34 -19.5158 2.00000 35 -19.4779 2.00000 36 -19.4737 2.00000 37 -19.2739 2.00000 38 -19.2387 2.00000 39 -19.2161 2.00000 40 -19.2052 2.00000 41 -19.1978 2.00000 42 -19.1924 2.00000 43 -19.1878 2.00000 44 -19.1719 2.00000 45 -19.1602 2.00000 46 -19.1269 2.00000 47 -19.0833 2.00000 48 -19.0802 2.00000 49 -19.0503 2.00000 50 -19.0291 2.00000 51 -19.0193 2.00000 52 -19.0049 2.00000 53 -19.0004 2.00000 54 -18.9921 2.00000 55 -18.9403 2.00000 56 -18.9382 2.00000 57 -18.9377 2.00000 58 -18.9253 2.00000 59 -18.8781 2.00000 60 -18.8563 2.00000 61 -18.8171 2.00000 62 -18.7933 2.00000 63 -13.4068 2.00000 64 -13.4063 2.00000 65 -12.8424 2.00000 66 -12.8369 2.00000 67 -12.7863 2.00000 68 -12.7859 2.00000 69 -12.6727 2.00000 70 -12.6661 2.00000 71 -11.5421 2.00000 72 -11.5414 2.00000 73 -11.5318 2.00000 74 -11.5298 2.00000 75 -11.4996 2.00000 76 -11.4990 2.00000 77 -11.2538 2.00000 78 -11.2528 2.00000 79 -11.2316 2.00000 80 -11.2268 2.00000 81 -11.2182 2.00000 82 -11.2173 2.00000 83 -11.1706 2.00000 84 -11.1616 2.00000 85 -11.1282 2.00000 86 -11.1223 2.00000 87 -11.0973 2.00000 88 -11.0927 2.00000 89 -11.0723 2.00000 90 -11.0679 2.00000 91 -11.0679 2.00000 92 -11.0660 2.00000 93 -11.0489 2.00000 94 -11.0474 2.00000 95 -9.3930 2.00000 96 -9.2143 2.00000 97 -9.2004 2.00000 98 -9.2000 2.00000 99 -9.0233 2.00000 100 -8.9957 2.00000 101 -8.9775 2.00000 102 -8.8239 2.00000 103 -7.9693 2.00000 104 -7.9081 2.00000 105 -7.8705 2.00000 106 -7.6832 2.00000 107 -7.6753 2.00000 108 -7.6524 2.00000 109 -7.5764 2.00000 110 -7.5559 2.00000 111 -7.5222 2.00000 112 -7.4868 2.00000 113 -7.4749 2.00000 114 -7.4687 2.00000 115 -7.4508 2.00000 116 -7.4148 2.00000 117 -7.3919 2.00000 118 -7.3608 2.00000 119 -7.3538 2.00000 120 -7.2980 2.00000 121 -7.2732 2.00000 122 -7.2442 2.00000 123 -7.1817 2.00000 124 -7.1291 2.00000 125 -7.0858 2.00000 126 -6.9643 2.00000 127 -6.9131 2.00000 128 -6.9087 2.00000 129 -6.7742 2.00000 130 -6.7406 2.00000 131 -6.7008 2.00000 132 -6.6561 2.00000 133 -6.6107 2.00000 134 -6.5786 2.00000 135 -6.5591 2.00000 136 -6.4700 2.00000 137 -6.3830 2.00000 138 -6.3769 2.00000 139 -6.3440 2.00000 140 -6.3033 2.00000 141 -6.2983 2.00000 142 -6.1929 2.00000 143 -6.1668 2.00000 144 -6.1429 2.00000 145 -6.0012 2.00000 146 -5.9804 2.00000 147 -5.7830 2.00000 148 -5.7466 2.00000 149 -5.3214 2.00000 150 -5.2584 2.00000 151 -5.0558 2.00000 152 -5.0491 2.00000 153 -4.9406 2.00000 154 -4.9248 2.00000 155 -4.8422 2.00000 156 -4.8244 2.00000 157 -4.7838 2.00000 158 -4.6554 2.00000 159 -4.5505 2.00000 160 -4.5003 2.00000 161 -4.4965 2.00000 162 -4.4435 2.00000 163 -4.4402 2.00000 164 -4.3869 2.00000 165 -4.3398 2.00000 166 -4.3335 2.00000 167 -4.2749 2.00000 168 -4.2487 2.00000 169 -3.7852 2.00000 170 -3.7487 2.00000 171 -3.7472 2.00000 172 -3.6245 2.00000 173 -3.6166 2.00000 174 -3.5512 2.00000 175 -3.4740 2.00000 176 -3.4318 2.00000 177 -3.4120 2.00000 178 -3.3880 2.00000 179 -3.3625 2.00000 180 -3.3407 2.00000 181 -3.3361 2.00000 182 -3.2608 2.00000 183 -3.2507 2.00000 184 -3.2465 2.00000 185 -3.1888 2.00000 186 -3.1882 2.00000 187 -3.1870 2.00000 188 -3.1477 2.00000 189 -3.1475 2.00000 190 -3.1145 2.00000 191 -3.1072 2.00000 192 -3.0923 2.00000 193 -3.0142 2.00000 194 -3.0000 2.00000 195 -2.9720 2.00000 196 -2.9332 2.00000 197 -2.8909 2.00000 198 -2.8769 2.00000 199 -2.8633 2.00000 200 -2.8111 2.00000 201 -2.7545 2.00000 202 -2.6809 2.00000 203 -2.6607 2.00000 204 -2.6562 2.00000 205 -2.6559 2.00000 206 -2.6429 2.00000 207 -2.5882 2.00000 208 -2.5640 2.00000 209 -2.4282 2.00000 210 -2.4163 2.00000 211 -2.3014 2.00000 212 -2.2459 2.00000 213 -2.2364 2.00000 214 -2.2097 2.00000 215 -2.2070 2.00000 216 -2.1742 2.00000 217 -2.1492 2.00000 218 -2.0846 2.00000 219 -1.9988 2.00000 220 -1.9816 2.00000 221 -1.9477 2.00000 222 -1.9049 2.00000 223 -1.8967 2.00000 224 -1.8835 2.00000 225 -1.7499 2.00000 226 -1.7372 2.00000 227 -1.7345 2.00000 228 -1.7294 2.00000 229 -1.5396 2.00000 230 -1.5395 2.00000 231 -1.5150 2.00000 232 -1.5127 2.00000 233 -1.5074 2.00000 234 -1.4625 2.00000 235 -1.3988 2.00000 236 -1.3845 2.00000 237 -1.2857 2.00000 238 -1.2713 2.00000 239 -1.2273 2.00000 240 -1.1973 2.00000 241 -1.1912 2.00000 242 -1.1497 2.00000 243 -1.1487 2.00000 244 -1.1416 2.00000 245 -1.1337 2.00000 246 -1.1057 2.00000 247 -1.0808 2.00000 248 -1.0763 2.00000 249 -1.0450 2.00000 250 -1.0349 2.00000 251 -1.0058 2.00000 252 -1.0036 2.00000 253 -0.9671 2.00000 254 -0.9457 2.00000 255 -0.9429 2.00000 256 -0.9410 2.00000 257 -0.9406 2.00000 258 -0.9404 2.00000 259 -0.9288 2.00000 260 -0.8992 2.00000 261 -0.8869 2.00000 262 -0.8697 2.00000 263 -0.8415 2.00000 264 -0.8402 2.00000 265 -0.8322 2.00000 266 -0.7808 2.00000 267 -0.7554 2.00000 268 -0.7407 2.00000 269 -0.7319 2.00000 270 -0.7259 2.00000 271 -0.7234 2.00000 272 -0.6795 2.00000 273 -0.6628 2.00000 274 -0.6400 2.00000 275 -0.6307 2.00000 276 -0.5921 2.00000 277 -0.5881 2.00000 278 -0.5438 2.00000 279 -0.3138 2.00000 280 -0.2933 2.00000 281 5.2854 0.00000 282 5.4483 0.00000 283 6.2525 0.00000 284 6.2597 0.00000 285 6.3805 0.00000 286 6.5092 0.00000 287 6.6528 0.00000 288 6.7841 0.00000 289 6.8262 0.00000 290 6.8580 0.00000 291 7.0089 0.00000 292 7.0505 0.00000 293 7.0656 0.00000 294 7.1704 0.00000 295 7.2612 0.00000 296 7.2813 0.00000 297 7.2871 0.00000 298 7.3596 0.00000 299 7.3790 0.00000 300 7.5436 0.00000 301 7.6225 0.00000 302 7.6252 0.00000 303 7.7042 0.00000 304 7.7646 0.00000 305 7.7657 0.00000 306 7.8008 0.00000 307 7.8662 0.00000 308 7.9218 0.00000 309 7.9898 0.00000 310 7.9957 0.00000 311 8.0119 0.00000 312 8.0458 0.00000 313 8.0562 0.00000 314 8.1099 0.00000 315 8.1196 0.00000 316 8.2028 0.00000 317 8.2096 0.00000 318 8.2460 0.00000 319 8.2702 0.00000 320 8.2827 0.00000 321 8.3315 0.00000 322 8.3364 0.00000 323 8.4058 0.00000 324 8.4369 0.00000 325 8.4542 0.00000 326 8.4638 0.00000 327 8.4855 0.00000 328 8.5602 0.00000 329 8.5737 0.00000 330 8.5962 0.00000 331 8.6450 0.00000 332 8.6874 0.00000 333 8.7465 0.00000 334 8.7595 0.00000 335 8.7761 0.00000 336 8.8084 0.00000 337 8.8249 0.00000 338 8.8516 0.00000 339 8.8727 0.00000 340 8.8727 0.00000 341 8.9081 0.00000 342 8.9098 0.00000 343 8.9335 0.00000 344 8.9559 0.00000 345 9.0186 0.00000 346 9.0458 0.00000 347 9.0747 0.00000 348 9.0765 0.00000 349 9.1113 0.00000 350 9.1124 0.00000 351 9.1879 0.00000 352 9.2297 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0250 2.00000 2 -28.0250 2.00000 3 -27.7255 2.00000 4 -27.7255 2.00000 5 -27.5774 2.00000 6 -27.5774 2.00000 7 -27.5692 2.00000 8 -27.5692 2.00000 9 -23.4385 2.00000 10 -23.4299 2.00000 11 -23.3822 2.00000 12 -23.3763 2.00000 13 -23.1872 2.00000 14 -23.1808 2.00000 15 -23.1190 2.00000 16 -23.1155 2.00000 17 -19.9184 2.00000 18 -19.8643 2.00000 19 -19.8595 2.00000 20 -19.7754 2.00000 21 -19.7378 2.00000 22 -19.7365 2.00000 23 -19.7273 2.00000 24 -19.7082 2.00000 25 -19.6672 2.00000 26 -19.6510 2.00000 27 -19.6505 2.00000 28 -19.6416 2.00000 29 -19.6192 2.00000 30 -19.6025 2.00000 31 -19.5345 2.00000 32 -19.5294 2.00000 33 -19.5176 2.00000 34 -19.5168 2.00000 35 -19.4759 2.00000 36 -19.4751 2.00000 37 -19.2708 2.00000 38 -19.2417 2.00000 39 -19.2158 2.00000 40 -19.2067 2.00000 41 -19.1983 2.00000 42 -19.1937 2.00000 43 -19.1879 2.00000 44 -19.1728 2.00000 45 -19.1628 2.00000 46 -19.1259 2.00000 47 -19.0800 2.00000 48 -19.0656 2.00000 49 -19.0540 2.00000 50 -19.0427 2.00000 51 -19.0166 2.00000 52 -19.0060 2.00000 53 -18.9995 2.00000 54 -18.9909 2.00000 55 -18.9414 2.00000 56 -18.9391 2.00000 57 -18.9370 2.00000 58 -18.9244 2.00000 59 -18.8779 2.00000 60 -18.8565 2.00000 61 -18.8169 2.00000 62 -18.7936 2.00000 63 -13.4066 2.00000 64 -13.4064 2.00000 65 -12.8400 2.00000 66 -12.8395 2.00000 67 -12.7863 2.00000 68 -12.7859 2.00000 69 -12.6693 2.00000 70 -12.6692 2.00000 71 -11.5420 2.00000 72 -11.5417 2.00000 73 -11.5311 2.00000 74 -11.5304 2.00000 75 -11.4994 2.00000 76 -11.4992 2.00000 77 -11.2534 2.00000 78 -11.2533 2.00000 79 -11.2302 2.00000 80 -11.2296 2.00000 81 -11.2177 2.00000 82 -11.2171 2.00000 83 -11.1662 2.00000 84 -11.1660 2.00000 85 -11.1253 2.00000 86 -11.1252 2.00000 87 -11.0950 2.00000 88 -11.0949 2.00000 89 -11.0709 2.00000 90 -11.0707 2.00000 91 -11.0663 2.00000 92 -11.0663 2.00000 93 -11.0482 2.00000 94 -11.0481 2.00000 95 -9.3962 2.00000 96 -9.2105 2.00000 97 -9.1945 2.00000 98 -9.1936 2.00000 99 -9.0185 2.00000 100 -9.0155 2.00000 101 -8.9804 2.00000 102 -8.8187 2.00000 103 -7.9696 2.00000 104 -7.9092 2.00000 105 -7.8668 2.00000 106 -7.6917 2.00000 107 -7.6834 2.00000 108 -7.6187 2.00000 109 -7.5867 2.00000 110 -7.5809 2.00000 111 -7.5396 2.00000 112 -7.4881 2.00000 113 -7.4741 2.00000 114 -7.4527 2.00000 115 -7.4240 2.00000 116 -7.4153 2.00000 117 -7.3917 2.00000 118 -7.3690 2.00000 119 -7.3414 2.00000 120 -7.2974 2.00000 121 -7.2712 2.00000 122 -7.2456 2.00000 123 -7.1849 2.00000 124 -7.1332 2.00000 125 -7.0945 2.00000 126 -6.9591 2.00000 127 -6.9205 2.00000 128 -6.8920 2.00000 129 -6.7596 2.00000 130 -6.7479 2.00000 131 -6.7294 2.00000 132 -6.6765 2.00000 133 -6.6060 2.00000 134 -6.5662 2.00000 135 -6.5616 2.00000 136 -6.4855 2.00000 137 -6.3722 2.00000 138 -6.3615 2.00000 139 -6.3291 2.00000 140 -6.3106 2.00000 141 -6.2932 2.00000 142 -6.1953 2.00000 143 -6.1644 2.00000 144 -6.1559 2.00000 145 -5.9932 2.00000 146 -5.9872 2.00000 147 -5.7708 2.00000 148 -5.7587 2.00000 149 -5.2992 2.00000 150 -5.2713 2.00000 151 -5.0777 2.00000 152 -5.0427 2.00000 153 -4.9365 2.00000 154 -4.8969 2.00000 155 -4.8727 2.00000 156 -4.8377 2.00000 157 -4.7247 2.00000 158 -4.7119 2.00000 159 -4.5207 2.00000 160 -4.5037 2.00000 161 -4.4888 2.00000 162 -4.4560 2.00000 163 -4.4165 2.00000 164 -4.4055 2.00000 165 -4.3614 2.00000 166 -4.3422 2.00000 167 -4.2695 2.00000 168 -4.2493 2.00000 169 -3.8004 2.00000 170 -3.7485 2.00000 171 -3.7279 2.00000 172 -3.6287 2.00000 173 -3.6032 2.00000 174 -3.5584 2.00000 175 -3.4793 2.00000 176 -3.4330 2.00000 177 -3.3995 2.00000 178 -3.3819 2.00000 179 -3.3595 2.00000 180 -3.3552 2.00000 181 -3.3402 2.00000 182 -3.2651 2.00000 183 -3.2559 2.00000 184 -3.2333 2.00000 185 -3.2029 2.00000 186 -3.1953 2.00000 187 -3.1876 2.00000 188 -3.1415 2.00000 189 -3.1330 2.00000 190 -3.1135 2.00000 191 -3.1069 2.00000 192 -3.0749 2.00000 193 -3.0369 2.00000 194 -2.9644 2.00000 195 -2.9606 2.00000 196 -2.9404 2.00000 197 -2.8982 2.00000 198 -2.8528 2.00000 199 -2.8372 2.00000 200 -2.8120 2.00000 201 -2.7631 2.00000 202 -2.7576 2.00000 203 -2.6780 2.00000 204 -2.6599 2.00000 205 -2.6291 2.00000 206 -2.6091 2.00000 207 -2.5942 2.00000 208 -2.5922 2.00000 209 -2.4258 2.00000 210 -2.3962 2.00000 211 -2.2868 2.00000 212 -2.2638 2.00000 213 -2.2240 2.00000 214 -2.2113 2.00000 215 -2.2028 2.00000 216 -2.1715 2.00000 217 -2.1613 2.00000 218 -2.0892 2.00000 219 -2.0026 2.00000 220 -1.9855 2.00000 221 -1.9434 2.00000 222 -1.9227 2.00000 223 -1.8915 2.00000 224 -1.8763 2.00000 225 -1.7551 2.00000 226 -1.7452 2.00000 227 -1.7397 2.00000 228 -1.7356 2.00000 229 -1.5396 2.00000 230 -1.5301 2.00000 231 -1.5244 2.00000 232 -1.5087 2.00000 233 -1.4783 2.00000 234 -1.4689 2.00000 235 -1.4056 2.00000 236 -1.3704 2.00000 237 -1.2910 2.00000 238 -1.2801 2.00000 239 -1.2192 2.00000 240 -1.1972 2.00000 241 -1.1757 2.00000 242 -1.1693 2.00000 243 -1.1564 2.00000 244 -1.1393 2.00000 245 -1.1297 2.00000 246 -1.1228 2.00000 247 -1.0867 2.00000 248 -1.0656 2.00000 249 -1.0405 2.00000 250 -1.0316 2.00000 251 -1.0125 2.00000 252 -1.0042 2.00000 253 -0.9758 2.00000 254 -0.9752 2.00000 255 -0.9698 2.00000 256 -0.9510 2.00000 257 -0.9334 2.00000 258 -0.9069 2.00000 259 -0.9065 2.00000 260 -0.8851 2.00000 261 -0.8699 2.00000 262 -0.8614 2.00000 263 -0.8252 2.00000 264 -0.8207 2.00000 265 -0.8142 2.00000 266 -0.8011 2.00000 267 -0.7787 2.00000 268 -0.7635 2.00000 269 -0.7330 2.00000 270 -0.7279 2.00000 271 -0.7102 2.00000 272 -0.6969 2.00000 273 -0.6700 2.00000 274 -0.6420 2.00000 275 -0.6401 2.00000 276 -0.5845 2.00000 277 -0.5756 2.00000 278 -0.5364 2.00000 279 -0.3120 2.00000 280 -0.3078 2.00000 281 5.4548 0.00000 282 5.6923 0.00000 283 5.8301 0.00000 284 5.9009 0.00000 285 6.4306 0.00000 286 6.4709 0.00000 287 6.6507 0.00000 288 6.8045 0.00000 289 6.8164 0.00000 290 6.9255 0.00000 291 7.0375 0.00000 292 7.0767 0.00000 293 7.2080 0.00000 294 7.2517 0.00000 295 7.2634 0.00000 296 7.3108 0.00000 297 7.3666 0.00000 298 7.4460 0.00000 299 7.4998 0.00000 300 7.5713 0.00000 301 7.5915 0.00000 302 7.5990 0.00000 303 7.6293 0.00000 304 7.7598 0.00000 305 7.8029 0.00000 306 7.8630 0.00000 307 7.8830 0.00000 308 7.9005 0.00000 309 7.9281 0.00000 310 7.9601 0.00000 311 8.0296 0.00000 312 8.0555 0.00000 313 8.0640 0.00000 314 8.0647 0.00000 315 8.1397 0.00000 316 8.1630 0.00000 317 8.1733 0.00000 318 8.1798 0.00000 319 8.2167 0.00000 320 8.2322 0.00000 321 8.3633 0.00000 322 8.3892 0.00000 323 8.3983 0.00000 324 8.4247 0.00000 325 8.4408 0.00000 326 8.4596 0.00000 327 8.4952 0.00000 328 8.5270 0.00000 329 8.5357 0.00000 330 8.5360 0.00000 331 8.6294 0.00000 332 8.6625 0.00000 333 8.6818 0.00000 334 8.7111 0.00000 335 8.7389 0.00000 336 8.7702 0.00000 337 8.7898 0.00000 338 8.8246 0.00000 339 8.8528 0.00000 340 8.8955 0.00000 341 8.9047 0.00000 342 8.9729 0.00000 343 9.0313 0.00000 344 9.0450 0.00000 345 9.0499 0.00000 346 9.0805 0.00000 347 9.1161 0.00000 348 9.1356 0.00000 349 9.1400 0.00000 350 9.2076 0.00000 351 9.2112 0.00000 352 9.2261 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0250 2.00000 2 -28.0250 2.00000 3 -27.7255 2.00000 4 -27.7255 2.00000 5 -27.5774 2.00000 6 -27.5773 2.00000 7 -27.5693 2.00000 8 -27.5691 2.00000 9 -23.4377 2.00000 10 -23.4307 2.00000 11 -23.3831 2.00000 12 -23.3755 2.00000 13 -23.1878 2.00000 14 -23.1803 2.00000 15 -23.1184 2.00000 16 -23.1161 2.00000 17 -19.9188 2.00000 18 -19.8646 2.00000 19 -19.8591 2.00000 20 -19.7710 2.00000 21 -19.7413 2.00000 22 -19.7360 2.00000 23 -19.7272 2.00000 24 -19.7134 2.00000 25 -19.6673 2.00000 26 -19.6512 2.00000 27 -19.6409 2.00000 28 -19.6355 2.00000 29 -19.6299 2.00000 30 -19.6051 2.00000 31 -19.5350 2.00000 32 -19.5295 2.00000 33 -19.5171 2.00000 34 -19.5159 2.00000 35 -19.4764 2.00000 36 -19.4741 2.00000 37 -19.2676 2.00000 38 -19.2432 2.00000 39 -19.2156 2.00000 40 -19.2086 2.00000 41 -19.2043 2.00000 42 -19.1919 2.00000 43 -19.1860 2.00000 44 -19.1742 2.00000 45 -19.1649 2.00000 46 -19.1248 2.00000 47 -19.0686 2.00000 48 -19.0644 2.00000 49 -19.0544 2.00000 50 -19.0434 2.00000 51 -19.0225 2.00000 52 -19.0066 2.00000 53 -19.0021 2.00000 54 -18.9892 2.00000 55 -18.9418 2.00000 56 -18.9411 2.00000 57 -18.9355 2.00000 58 -18.9237 2.00000 59 -18.8775 2.00000 60 -18.8567 2.00000 61 -18.8168 2.00000 62 -18.7939 2.00000 63 -13.4070 2.00000 64 -13.4061 2.00000 65 -12.8419 2.00000 66 -12.8376 2.00000 67 -12.7865 2.00000 68 -12.7854 2.00000 69 -12.6726 2.00000 70 -12.6659 2.00000 71 -11.5419 2.00000 72 -11.5419 2.00000 73 -11.5325 2.00000 74 -11.5292 2.00000 75 -11.4994 2.00000 76 -11.4992 2.00000 77 -11.2539 2.00000 78 -11.2527 2.00000 79 -11.2312 2.00000 80 -11.2277 2.00000 81 -11.2182 2.00000 82 -11.2178 2.00000 83 -11.1712 2.00000 84 -11.1608 2.00000 85 -11.1276 2.00000 86 -11.1236 2.00000 87 -11.0978 2.00000 88 -11.0923 2.00000 89 -11.0724 2.00000 90 -11.0677 2.00000 91 -11.0677 2.00000 92 -11.0663 2.00000 93 -11.0488 2.00000 94 -11.0473 2.00000 95 -9.3989 2.00000 96 -9.2114 2.00000 97 -9.1912 2.00000 98 -9.1774 2.00000 99 -9.0302 2.00000 100 -9.0175 2.00000 101 -8.9871 2.00000 102 -8.8140 2.00000 103 -7.9711 2.00000 104 -7.9094 2.00000 105 -7.8647 2.00000 106 -7.6958 2.00000 107 -7.6757 2.00000 108 -7.6185 2.00000 109 -7.6155 2.00000 110 -7.5769 2.00000 111 -7.5317 2.00000 112 -7.4577 2.00000 113 -7.4507 2.00000 114 -7.4458 2.00000 115 -7.4441 2.00000 116 -7.4441 2.00000 117 -7.3873 2.00000 118 -7.3585 2.00000 119 -7.3306 2.00000 120 -7.3232 2.00000 121 -7.2632 2.00000 122 -7.2545 2.00000 123 -7.1779 2.00000 124 -7.1494 2.00000 125 -7.0860 2.00000 126 -6.9567 2.00000 127 -6.9020 2.00000 128 -6.8716 2.00000 129 -6.7857 2.00000 130 -6.7721 2.00000 131 -6.7252 2.00000 132 -6.6529 2.00000 133 -6.6363 2.00000 134 -6.6089 2.00000 135 -6.5298 2.00000 136 -6.4746 2.00000 137 -6.3702 2.00000 138 -6.3366 2.00000 139 -6.3255 2.00000 140 -6.3192 2.00000 141 -6.2952 2.00000 142 -6.1923 2.00000 143 -6.1884 2.00000 144 -6.1409 2.00000 145 -6.0077 2.00000 146 -5.9689 2.00000 147 -5.7718 2.00000 148 -5.7625 2.00000 149 -5.3215 2.00000 150 -5.2200 2.00000 151 -5.1031 2.00000 152 -5.0374 2.00000 153 -4.9173 2.00000 154 -4.9135 2.00000 155 -4.9031 2.00000 156 -4.8190 2.00000 157 -4.7749 2.00000 158 -4.6536 2.00000 159 -4.5005 2.00000 160 -4.4999 2.00000 161 -4.4995 2.00000 162 -4.4638 2.00000 163 -4.4379 2.00000 164 -4.4024 2.00000 165 -4.3638 2.00000 166 -4.3500 2.00000 167 -4.2648 2.00000 168 -4.2524 2.00000 169 -3.7933 2.00000 170 -3.7490 2.00000 171 -3.7480 2.00000 172 -3.6459 2.00000 173 -3.5693 2.00000 174 -3.5524 2.00000 175 -3.4684 2.00000 176 -3.4017 2.00000 177 -3.4013 2.00000 178 -3.3859 2.00000 179 -3.3805 2.00000 180 -3.3532 2.00000 181 -3.3242 2.00000 182 -3.2976 2.00000 183 -3.2744 2.00000 184 -3.2074 2.00000 185 -3.1950 2.00000 186 -3.1948 2.00000 187 -3.1764 2.00000 188 -3.1556 2.00000 189 -3.1199 2.00000 190 -3.1160 2.00000 191 -3.0955 2.00000 192 -3.0836 2.00000 193 -3.0130 2.00000 194 -2.9930 2.00000 195 -2.9772 2.00000 196 -2.9410 2.00000 197 -2.9147 2.00000 198 -2.8560 2.00000 199 -2.8270 2.00000 200 -2.8004 2.00000 201 -2.7624 2.00000 202 -2.7494 2.00000 203 -2.6705 2.00000 204 -2.6661 2.00000 205 -2.6321 2.00000 206 -2.5999 2.00000 207 -2.5954 2.00000 208 -2.5801 2.00000 209 -2.4590 2.00000 210 -2.3789 2.00000 211 -2.2813 2.00000 212 -2.2575 2.00000 213 -2.2413 2.00000 214 -2.2037 2.00000 215 -2.1871 2.00000 216 -2.1853 2.00000 217 -2.1678 2.00000 218 -2.0796 2.00000 219 -2.0011 2.00000 220 -1.9858 2.00000 221 -1.9392 2.00000 222 -1.9391 2.00000 223 -1.8966 2.00000 224 -1.8814 2.00000 225 -1.7744 2.00000 226 -1.7497 2.00000 227 -1.7389 2.00000 228 -1.7283 2.00000 229 -1.5361 2.00000 230 -1.5321 2.00000 231 -1.5231 2.00000 232 -1.5066 2.00000 233 -1.4698 2.00000 234 -1.4625 2.00000 235 -1.3950 2.00000 236 -1.3632 2.00000 237 -1.2835 2.00000 238 -1.2774 2.00000 239 -1.2417 2.00000 240 -1.2117 2.00000 241 -1.2014 2.00000 242 -1.1809 2.00000 243 -1.1605 2.00000 244 -1.1449 2.00000 245 -1.1365 2.00000 246 -1.1339 2.00000 247 -1.0653 2.00000 248 -1.0569 2.00000 249 -1.0471 2.00000 250 -1.0468 2.00000 251 -1.0139 2.00000 252 -0.9659 2.00000 253 -0.9634 2.00000 254 -0.9602 2.00000 255 -0.9587 2.00000 256 -0.9404 2.00000 257 -0.9213 2.00000 258 -0.9060 2.00000 259 -0.9053 2.00000 260 -0.8965 2.00000 261 -0.8681 2.00000 262 -0.8593 2.00000 263 -0.8524 2.00000 264 -0.8201 2.00000 265 -0.8119 2.00000 266 -0.8032 2.00000 267 -0.7662 2.00000 268 -0.7598 2.00000 269 -0.7427 2.00000 270 -0.7309 2.00000 271 -0.7168 2.00000 272 -0.6889 2.00000 273 -0.6708 2.00000 274 -0.6627 2.00000 275 -0.6311 2.00000 276 -0.6031 2.00000 277 -0.5697 2.00000 278 -0.5280 2.00000 279 -0.3140 2.00000 280 -0.3012 2.00000 281 5.5544 0.00000 282 5.6894 0.00000 283 5.9961 0.00000 284 6.0581 0.00000 285 6.0973 0.00000 286 6.1780 0.00000 287 6.4376 0.00000 288 6.6417 0.00000 289 6.9953 0.00000 290 7.0279 0.00000 291 7.0998 0.00000 292 7.1619 0.00000 293 7.2035 0.00000 294 7.3355 0.00000 295 7.3900 0.00000 296 7.3963 0.00000 297 7.4189 0.00000 298 7.4240 0.00000 299 7.4728 0.00000 300 7.5660 0.00000 301 7.5786 0.00000 302 7.6719 0.00000 303 7.7387 0.00000 304 7.7847 0.00000 305 7.7940 0.00000 306 7.8022 0.00000 307 7.8370 0.00000 308 7.8789 0.00000 309 7.9639 0.00000 310 7.9782 0.00000 311 8.0027 0.00000 312 8.0468 0.00000 313 8.0570 0.00000 314 8.0996 0.00000 315 8.1198 0.00000 316 8.1255 0.00000 317 8.1979 0.00000 318 8.2021 0.00000 319 8.2258 0.00000 320 8.2758 0.00000 321 8.2925 0.00000 322 8.3235 0.00000 323 8.3767 0.00000 324 8.4070 0.00000 325 8.4332 0.00000 326 8.4351 0.00000 327 8.4741 0.00000 328 8.4854 0.00000 329 8.5311 0.00000 330 8.5533 0.00000 331 8.5620 0.00000 332 8.6358 0.00000 333 8.6569 0.00000 334 8.7446 0.00000 335 8.7473 0.00000 336 8.7654 0.00000 337 8.7950 0.00000 338 8.8374 0.00000 339 8.8458 0.00000 340 8.8652 0.00000 341 8.9192 0.00000 342 8.9331 0.00000 343 8.9412 0.00000 344 9.0436 0.00000 345 9.0528 0.00000 346 9.1202 0.00000 347 9.1406 0.00000 348 9.1481 0.00000 349 9.1945 0.00000 350 9.2184 0.00000 351 9.2554 0.00000 352 9.2852 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.142 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.142 -2.155 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.735 -0.000 0.000 -16.489 -0.000 0.000 -0.000 -0.001 -0.000 -16.739 0.002 -0.000 -16.492 0.002 -0.002 -0.002 0.000 0.002 -16.738 0.000 0.002 -16.492 -0.000 -0.000 -16.489 -0.000 0.000 -16.240 -0.000 0.000 -0.000 -0.001 -0.000 -16.492 0.002 -0.000 -16.243 0.002 -0.002 -0.002 0.000 0.002 -16.492 0.000 0.002 -16.242 0.000 0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.006 -0.033 0.000 0.007 0.033 0.000 0.000 0.001 -0.001 0.001 -0.006 0.219 0.000 0.044 0.025 0.000 -0.040 -0.007 0.000 0.000 -0.000 0.000 -0.001 0.000 0.000 3.426 0.000 0.000 -1.393 0.000 0.000 0.036 -0.001 0.000 0.000 0.000 -0.006 0.044 0.000 3.188 0.035 0.000 -1.196 -0.021 0.000 0.000 0.025 -0.013 -0.001 -0.033 0.025 0.000 0.035 3.278 0.000 -0.021 -1.271 0.000 0.000 -0.020 -0.010 -0.007 0.000 0.000 -1.393 0.000 0.000 1.371 0.000 0.000 -0.028 0.000 0.000 0.000 0.000 0.007 -0.040 0.000 -1.196 -0.021 0.000 1.212 0.007 0.000 0.000 -0.021 0.014 0.001 0.033 -0.007 0.000 -0.021 -1.271 0.000 0.007 1.274 0.000 0.000 0.016 0.009 0.009 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.025 -0.020 0.000 -0.021 0.016 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.013 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.001 -0.007 0.000 0.001 0.009 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994579 Edisp (eV): -12.71212 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.80955 1159.80955 1159.80955 Ewald -5515.61986 -8415.52844 -7149.01413 0.00000 0.00000 412.45191 Hartree 5764.57639 3853.59246 4380.88781 -0.00002 0.00002 273.98706 E(xc) -2509.80149 -2514.44449 -2510.29251 0.00015 0.00003 1.32827 Local -8545.50075 -3950.24369 -5504.32685 0.00176 -0.00001 -660.97787 n-local -688.71845 -697.62039 -687.29288 -0.01466 0.00007 -1.86091 augment 157.65005 171.21303 154.98075 -0.00131 -0.00044 -0.67573 Kinetic 10190.17144 10407.57860 10168.80529 0.06067 0.00232 -24.53771 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.77754 -15.10756 -13.73467 -0.00000 0.00000 0.38535 ------------------------------------------------------------------------------------- Total -1.21066 -0.75090 -0.17764 0.00000 0.00000 0.10039 in kB -1.30285 -0.80808 -0.19116 0.00000 0.00000 0.10803 external pressure = -0.77 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.81 direct lattice vectors reciprocal lattice vectors 19.824547028 0.000000000 -0.191235913 0.050489235 -0.062917692 0.004843325 9.912273514 7.946890329 -0.095617956 0.000000000 0.125835384 0.000000000 -0.907371002 0.000000000 9.458887031 0.001020771 0.000000000 0.105818604 length of vectors 19.825469378 12.704935061 9.502308456 0.080816191 0.125835384 0.105823527 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.121E+03 -.416E-05 0.489E+02 0.120E+03 -.450E-11 -.492E+02 0.761E+00 0.000E+00 0.194E+00 -.114E-02 0.618E-06 0.790E-05 0.121E+03 0.416E-05 -.489E+02 -.120E+03 0.145E-10 0.492E+02 -.761E+00 0.000E+00 -.194E+00 0.114E-02 -.618E-06 -.790E-05 -.136E+03 -.434E-05 0.669E+02 0.136E+03 0.919E-11 -.667E+02 0.311E+00 0.000E+00 -.199E+00 -.157E-02 -.977E-06 0.184E-02 0.136E+03 0.434E-05 -.669E+02 -.136E+03 -.448E-11 0.667E+02 -.311E+00 0.000E+00 0.199E+00 0.157E-02 0.977E-06 -.184E-02 -.324E+02 -.753E+02 -.608E+02 0.319E+02 0.748E+02 0.613E+02 0.421E+00 0.489E+00 -.395E+00 -.322E-02 0.919E-03 -.473E-03 0.324E+02 -.753E+02 0.608E+02 -.319E+02 0.748E+02 -.613E+02 -.421E+00 0.489E+00 0.395E+00 0.322E-02 0.919E-03 0.472E-03 0.324E+02 0.753E+02 0.608E+02 -.319E+02 -.748E+02 -.613E+02 -.421E+00 -.489E+00 0.395E+00 0.322E-02 -.919E-03 0.473E-03 -.324E+02 0.753E+02 -.608E+02 0.319E+02 -.748E+02 0.613E+02 0.421E+00 -.489E+00 -.395E+00 -.322E-02 -.919E-03 -.472E-03 -.734E-12 0.172E-13 -.223E-11 0.533E-12 0.123E-11 -.518E-12 -.101E-27 0.000E+00 0.000E+00 -.515E-12 -.419E-12 -.878E-12 -.325E-13 0.110E-12 0.149E-13 -.289E-11 0.102E-11 -.388E-11 0.252E-28 0.000E+00 0.000E+00 -.132E-12 0.136E-11 0.365E-12 -.609E-13 -.131E-13 -.437E-13 -.889E-12 0.558E-12 0.696E-12 -.606E-27 0.000E+00 0.000E+00 -.391E-12 -.692E-12 -.673E-12 -.433E-12 -.462E-12 0.179E-11 -.362E-12 -.275E-12 -.611E-13 0.656E-27 0.000E+00 0.000E+00 0.694E-12 0.359E-12 -.299E-12 -.157E+00 -.214E+01 -.435E+00 0.960E-01 0.224E+01 0.188E+00 0.224E-01 -.102E+00 0.277E+00 -.725E-04 -.479E-03 -.454E-03 0.157E+00 -.214E+01 0.435E+00 -.960E-01 0.224E+01 -.188E+00 -.224E-01 -.102E+00 -.277E+00 0.722E-04 -.479E-03 0.454E-03 0.157E+00 0.214E+01 0.435E+00 -.960E-01 -.224E+01 -.188E+00 -.224E-01 0.102E+00 -.277E+00 0.725E-04 0.479E-03 0.454E-03 -.157E+00 0.214E+01 -.435E+00 0.960E-01 -.224E+01 0.188E+00 0.224E-01 0.102E+00 0.277E+00 -.722E-04 0.479E-03 -.454E-03 -.473E+02 0.141E+01 -.584E+01 0.460E+02 -.295E+01 0.632E+01 0.123E+01 0.158E+01 -.557E+00 -.250E-02 -.330E-02 0.817E-03 0.473E+02 0.141E+01 0.584E+01 -.460E+02 -.295E+01 -.632E+01 -.123E+01 0.158E+01 0.557E+00 0.250E-02 -.330E-02 -.818E-03 0.473E+02 -.141E+01 0.584E+01 -.460E+02 0.295E+01 -.632E+01 -.123E+01 -.158E+01 0.557E+00 0.250E-02 0.330E-02 -.817E-03 -.473E+02 -.141E+01 -.584E+01 0.460E+02 0.295E+01 0.632E+01 0.123E+01 -.158E+01 -.557E+00 -.250E-02 0.330E-02 0.818E-03 0.553E+02 -.290E+01 0.835E+01 -.579E+02 0.450E+01 -.864E+01 0.254E+01 -.164E+01 0.308E+00 0.291E-02 0.186E-02 0.832E-03 -.553E+02 -.290E+01 -.835E+01 0.579E+02 0.450E+01 0.864E+01 -.254E+01 -.164E+01 -.308E+00 -.291E-02 0.186E-02 -.832E-03 -.553E+02 0.290E+01 -.835E+01 0.579E+02 -.450E+01 0.864E+01 -.254E+01 0.164E+01 -.308E+00 -.291E-02 -.186E-02 -.832E-03 0.553E+02 0.290E+01 0.835E+01 -.579E+02 -.450E+01 -.864E+01 0.254E+01 0.164E+01 0.308E+00 0.291E-02 -.186E-02 0.832E-03 -.158E+01 0.443E-05 -.488E+02 0.125E+01 0.509E-11 0.489E+02 0.331E+00 0.542E-19 -.103E+00 0.219E-02 -.796E-06 0.406E-02 0.158E+01 -.443E-05 0.488E+02 -.125E+01 -.508E-11 -.489E+02 -.331E+00 -.542E-19 0.103E+00 -.219E-02 0.796E-06 -.406E-02 0.317E+02 -.786E-06 0.623E+02 -.323E+02 -.330E-11 -.628E+02 0.628E+00 0.000E+00 0.538E+00 -.229E-02 -.598E-06 0.132E-02 -.317E+02 0.786E-06 -.623E+02 0.323E+02 0.334E-11 0.628E+02 -.628E+00 0.000E+00 -.538E+00 0.229E-02 0.598E-06 -.132E-02 0.220E+02 -.793E+02 0.300E+02 -.224E+02 0.795E+02 -.305E+02 0.419E+00 -.905E-01 0.365E+00 -.962E-03 -.530E-03 -.132E-02 -.220E+02 -.793E+02 -.300E+02 0.224E+02 0.795E+02 0.305E+02 -.419E+00 -.905E-01 -.365E+00 0.962E-03 -.531E-03 0.132E-02 -.220E+02 0.793E+02 -.300E+02 0.224E+02 -.795E+02 0.305E+02 -.419E+00 0.905E-01 -.365E+00 0.962E-03 0.530E-03 0.132E-02 0.220E+02 0.793E+02 0.300E+02 -.224E+02 -.795E+02 -.305E+02 0.419E+00 0.905E-01 0.365E+00 -.962E-03 0.531E-03 -.132E-02 0.177E+02 -.228E+03 0.977E+02 -.267E+02 0.264E+03 -.118E+03 0.906E+01 -.359E+02 0.199E+02 -.323E-02 0.407E-02 -.744E-03 -.177E+02 -.228E+03 -.977E+02 0.267E+02 0.264E+03 0.118E+03 -.906E+01 -.359E+02 -.199E+02 0.323E-02 0.407E-02 0.744E-03 -.177E+02 0.228E+03 -.977E+02 0.267E+02 -.264E+03 0.118E+03 -.906E+01 0.359E+02 -.199E+02 0.323E-02 -.407E-02 0.744E-03 0.177E+02 0.228E+03 0.977E+02 -.267E+02 -.264E+03 -.118E+03 0.906E+01 0.359E+02 0.199E+02 -.323E-02 -.407E-02 -.744E-03 0.115E+02 0.220E+03 0.109E+03 -.189E+02 -.257E+03 -.131E+03 0.738E+01 0.363E+02 0.224E+02 -.259E-02 -.324E-02 -.153E-02 -.115E+02 0.220E+03 -.109E+03 0.189E+02 -.257E+03 0.131E+03 -.738E+01 0.363E+02 -.224E+02 0.259E-02 -.324E-02 0.153E-02 -.115E+02 -.220E+03 -.109E+03 0.189E+02 0.257E+03 0.131E+03 -.738E+01 -.363E+02 -.224E+02 0.259E-02 0.324E-02 0.153E-02 0.115E+02 -.220E+03 0.109E+03 -.189E+02 0.257E+03 -.131E+03 0.738E+01 -.363E+02 0.224E+02 -.259E-02 0.324E-02 -.153E-02 0.459E+02 0.973E+01 -.226E+03 -.612E+02 -.114E+02 0.267E+03 0.153E+02 0.165E+01 -.411E+02 -.162E-02 -.549E-03 -.415E-03 -.459E+02 0.973E+01 0.226E+03 0.612E+02 -.114E+02 -.267E+03 -.153E+02 0.165E+01 0.411E+02 0.161E-02 -.550E-03 0.415E-03 -.459E+02 -.973E+01 0.226E+03 0.612E+02 0.114E+02 -.267E+03 -.153E+02 -.165E+01 0.411E+02 0.162E-02 0.549E-03 0.415E-03 0.459E+02 -.973E+01 -.226E+03 -.612E+02 0.114E+02 0.267E+03 0.153E+02 -.165E+01 -.411E+02 -.161E-02 0.550E-03 -.415E-03 -.523E+01 -.200E+03 0.105E+03 -.290E+01 0.234E+03 -.123E+03 0.811E+01 -.346E+02 0.176E+02 -.258E-02 -.248E-02 0.901E-03 0.523E+01 -.200E+03 -.105E+03 0.290E+01 0.234E+03 0.123E+03 -.811E+01 -.346E+02 -.176E+02 0.258E-02 -.248E-02 -.901E-03 0.523E+01 0.200E+03 -.105E+03 0.290E+01 -.234E+03 0.123E+03 -.811E+01 0.346E+02 -.176E+02 0.258E-02 0.248E-02 -.901E-03 -.523E+01 0.200E+03 0.105E+03 -.290E+01 -.234E+03 -.123E+03 0.811E+01 0.346E+02 0.176E+02 -.258E-02 0.248E-02 0.901E-03 0.526E+01 0.191E+03 0.108E+03 -.164E+02 -.223E+03 -.125E+03 0.112E+02 0.315E+02 0.168E+02 -.331E-02 -.573E-02 -.415E-02 -.526E+01 0.191E+03 -.108E+03 0.164E+02 -.223E+03 0.125E+03 -.112E+02 0.315E+02 -.168E+02 0.331E-02 -.573E-02 0.415E-02 -.526E+01 -.191E+03 -.108E+03 0.164E+02 0.223E+03 0.125E+03 -.112E+02 -.315E+02 -.168E+02 0.331E-02 0.573E-02 0.415E-02 0.526E+01 -.191E+03 0.108E+03 -.164E+02 0.223E+03 -.125E+03 0.112E+02 -.315E+02 0.168E+02 -.331E-02 0.573E-02 -.415E-02 0.216E+02 -.133E+02 -.221E+03 -.347E+02 0.142E+02 0.260E+03 0.131E+02 -.876E+00 -.393E+02 -.294E-02 0.705E-03 0.271E-02 -.216E+02 -.133E+02 0.221E+03 0.347E+02 0.142E+02 -.260E+03 -.131E+02 -.876E+00 0.393E+02 0.294E-02 0.705E-03 -.271E-02 -.216E+02 0.133E+02 0.221E+03 0.347E+02 -.142E+02 -.260E+03 -.131E+02 0.876E+00 0.393E+02 0.294E-02 -.705E-03 -.271E-02 0.216E+02 0.133E+02 -.221E+03 -.347E+02 -.142E+02 0.260E+03 0.131E+02 0.876E+00 -.393E+02 -.294E-02 -.705E-03 0.271E-02 -.239E+03 -.487E+02 -.205E+02 0.279E+03 0.553E+02 0.261E+02 -.402E+02 -.667E+01 -.574E+01 0.632E-04 -.277E-02 -.941E-04 0.239E+03 -.487E+02 0.205E+02 -.279E+03 0.553E+02 -.261E+02 0.402E+02 -.667E+01 0.574E+01 -.639E-04 -.277E-02 0.939E-04 0.239E+03 0.487E+02 0.205E+02 -.279E+03 -.553E+02 -.261E+02 0.402E+02 0.667E+01 0.574E+01 -.632E-04 0.277E-02 0.941E-04 -.239E+03 0.487E+02 -.205E+02 0.279E+03 -.553E+02 0.261E+02 -.402E+02 0.667E+01 -.574E+01 0.639E-04 0.277E-02 -.939E-04 -.276E+03 0.243E+02 -.140E+01 0.324E+03 -.270E+02 0.243E+01 -.471E+02 0.273E+01 -.106E+01 0.500E-02 0.620E-03 -.203E-02 0.276E+03 0.243E+02 0.140E+01 -.324E+03 -.270E+02 -.243E+01 0.471E+02 0.273E+01 0.106E+01 -.500E-02 0.620E-03 0.203E-02 0.276E+03 -.243E+02 0.140E+01 -.324E+03 0.270E+02 -.243E+01 0.471E+02 -.273E+01 0.106E+01 -.500E-02 -.620E-03 0.203E-02 -.276E+03 -.243E+02 -.140E+01 0.324E+03 0.270E+02 0.243E+01 -.471E+02 -.273E+01 -.106E+01 0.500E-02 -.620E-03 -.203E-02 -.156E+02 0.238E-05 -.113E+03 0.120E+01 0.244E-11 0.816E+02 0.144E+02 0.000E+00 0.317E+02 0.107E-02 0.874E-08 0.565E-02 0.156E+02 -.238E-05 0.113E+03 -.120E+01 -.278E-12 -.816E+02 -.144E+02 0.000E+00 -.317E+02 -.107E-02 -.873E-08 -.565E-02 -.226E+01 0.641E-05 -.101E+03 0.561E-01 -.475E-11 0.674E+02 0.220E+01 -.271E-19 0.335E+02 0.379E-03 0.174E-06 0.353E-02 0.226E+01 -.641E-05 0.101E+03 -.561E-01 0.110E-10 -.674E+02 -.220E+01 0.271E-19 -.335E+02 -.379E-03 -.174E-06 -.353E-02 0.263E+02 0.507E+02 -.327E+01 -.308E+02 -.186E+02 -.547E+01 0.449E+01 -.321E+02 0.875E+01 -.176E-02 0.250E-02 0.159E-02 -.263E+02 0.507E+02 0.327E+01 0.308E+02 -.186E+02 0.547E+01 -.449E+01 -.321E+02 -.875E+01 0.176E-02 0.250E-02 -.159E-02 -.263E+02 -.507E+02 0.327E+01 0.308E+02 0.186E+02 0.547E+01 -.449E+01 0.321E+02 -.875E+01 0.176E-02 -.250E-02 -.159E-02 0.263E+02 -.507E+02 -.327E+01 -.308E+02 0.186E+02 -.547E+01 0.449E+01 0.321E+02 0.875E+01 -.176E-02 -.250E-02 0.159E-02 0.227E+02 -.115E+03 0.132E+03 -.611E+02 0.111E+03 -.143E+03 0.384E+02 0.394E+01 0.112E+02 -.264E-02 -.342E-02 -.659E-02 -.227E+02 -.115E+03 -.132E+03 0.611E+02 0.111E+03 0.143E+03 -.384E+02 0.394E+01 -.112E+02 0.264E-02 -.342E-02 0.659E-02 -.227E+02 0.115E+03 -.132E+03 0.611E+02 -.111E+03 0.143E+03 -.384E+02 -.394E+01 -.112E+02 0.264E-02 0.342E-02 0.659E-02 0.227E+02 0.115E+03 0.132E+03 -.611E+02 -.111E+03 -.143E+03 0.384E+02 -.394E+01 0.112E+02 -.264E-02 0.342E-02 -.659E-02 0.196E+02 0.922E+02 0.113E+03 -.556E+02 -.785E+02 -.115E+03 0.361E+02 -.137E+02 0.231E+01 0.448E-02 0.207E-02 0.420E-02 -.196E+02 0.922E+02 -.113E+03 0.556E+02 -.785E+02 0.115E+03 -.361E+02 -.137E+02 -.231E+01 -.448E-02 0.207E-02 -.420E-02 -.196E+02 -.922E+02 -.113E+03 0.556E+02 0.785E+02 0.115E+03 -.361E+02 0.137E+02 -.231E+01 -.448E-02 -.207E-02 -.420E-02 0.196E+02 -.922E+02 0.113E+03 -.556E+02 0.785E+02 -.115E+03 0.361E+02 0.137E+02 0.231E+01 0.448E-02 -.207E-02 0.420E-02 -.218E+02 0.281E+02 -.272E+02 0.437E+02 -.606E+01 0.402E+02 -.218E+02 -.221E+02 -.130E+02 -.229E-02 0.303E-02 -.106E-02 0.218E+02 0.281E+02 0.272E+02 -.437E+02 -.606E+01 -.402E+02 0.218E+02 -.221E+02 0.130E+02 0.229E-02 0.303E-02 0.106E-02 0.218E+02 -.281E+02 0.272E+02 -.437E+02 0.606E+01 -.402E+02 0.218E+02 0.221E+02 0.130E+02 0.229E-02 -.303E-02 0.106E-02 -.218E+02 -.281E+02 -.272E+02 0.437E+02 0.606E+01 0.402E+02 -.218E+02 0.221E+02 -.130E+02 -.229E-02 -.303E-02 -.106E-02 0.404E+02 -.406E-05 -.480E+02 -.693E+02 -.718E-11 0.254E+02 0.288E+02 -.271E-19 0.225E+02 -.116E-02 0.448E-06 -.223E-02 -.404E+02 0.406E-05 0.480E+02 0.693E+02 0.673E-11 -.254E+02 -.288E+02 0.271E-19 -.225E+02 0.116E-02 -.448E-06 0.223E-02 -.736E+02 0.179E-06 -.329E+02 0.816E+02 0.642E-12 0.342E+02 -.786E+01 0.000E+00 -.123E+01 -.354E-03 -.543E-07 0.212E-03 0.736E+02 -.179E-06 0.329E+02 -.816E+02 -.243E-12 -.342E+02 0.786E+01 0.000E+00 0.123E+01 0.354E-03 0.543E-07 -.212E-03 0.288E+02 0.756E-06 -.935E+02 -.327E+02 -.410E-12 0.101E+03 0.380E+01 0.000E+00 -.772E+01 -.418E-04 0.448E-07 0.459E-03 -.288E+02 -.756E-06 0.935E+02 0.327E+02 0.537E-12 -.101E+03 -.380E+01 0.000E+00 0.772E+01 0.418E-04 -.448E-07 -.459E-03 -.515E+02 -.710E-06 -.424E+02 0.582E+02 -.123E-11 0.456E+02 -.662E+01 -.847E-21 -.328E+01 0.195E-03 0.353E-07 0.537E-03 0.515E+02 0.710E-06 0.424E+02 -.582E+02 0.154E-11 -.456E+02 0.662E+01 0.847E-21 0.328E+01 -.195E-03 -.353E-07 -.537E-03 0.509E+02 0.242E-05 -.847E+02 -.565E+02 -.158E-11 0.911E+02 0.555E+01 0.000E+00 -.635E+01 -.347E-04 0.557E-07 0.482E-03 -.509E+02 -.242E-05 0.847E+02 0.565E+02 0.262E-11 -.911E+02 -.555E+01 0.000E+00 0.635E+01 0.347E-04 -.557E-07 -.482E-03 -.338E+02 0.288E+02 -.485E+02 0.380E+02 -.309E+02 0.537E+02 -.421E+01 0.205E+01 -.518E+01 -.375E-03 0.375E-03 -.165E-03 0.338E+02 0.288E+02 0.485E+02 -.380E+02 -.309E+02 -.537E+02 0.421E+01 0.205E+01 0.518E+01 0.375E-03 0.375E-03 0.165E-03 0.338E+02 -.288E+02 0.485E+02 -.380E+02 0.309E+02 -.537E+02 0.421E+01 -.205E+01 0.518E+01 0.375E-03 -.375E-03 0.165E-03 -.338E+02 -.288E+02 -.485E+02 0.380E+02 0.309E+02 0.537E+02 -.421E+01 -.205E+01 -.518E+01 -.375E-03 -.375E-03 -.165E-03 0.414E+02 0.632E+02 0.220E+02 -.456E+02 -.691E+02 -.242E+02 0.420E+01 0.591E+01 0.225E+01 -.472E-03 0.310E-03 0.155E-04 -.414E+02 0.632E+02 -.220E+02 0.456E+02 -.691E+02 0.242E+02 -.420E+01 0.591E+01 -.225E+01 0.472E-03 0.310E-03 -.156E-04 -.414E+02 -.632E+02 -.220E+02 0.456E+02 0.691E+02 0.242E+02 -.420E+01 -.591E+01 -.225E+01 0.472E-03 -.310E-03 -.155E-04 0.414E+02 -.632E+02 0.220E+02 -.456E+02 0.691E+02 -.242E+02 0.420E+01 -.591E+01 0.225E+01 -.472E-03 -.310E-03 0.156E-04 -.572E+02 -.166E+02 0.547E+02 0.636E+02 0.158E+02 -.594E+02 -.637E+01 0.916E+00 0.485E+01 -.819E-03 -.424E-03 -.163E-03 0.572E+02 -.166E+02 -.547E+02 -.636E+02 0.158E+02 0.594E+02 0.637E+01 0.916E+00 -.485E+01 0.819E-03 -.424E-03 0.163E-03 0.572E+02 0.166E+02 -.547E+02 -.636E+02 -.158E+02 0.594E+02 0.637E+01 -.916E+00 -.485E+01 0.819E-03 0.424E-03 0.163E-03 -.572E+02 0.166E+02 0.547E+02 0.636E+02 -.158E+02 -.594E+02 -.637E+01 -.916E+00 0.485E+01 -.819E-03 0.424E-03 -.163E-03 -.322E+02 -.459E+02 -.242E+02 0.349E+02 0.494E+02 0.308E+02 -.266E+01 -.345E+01 -.659E+01 -.345E-03 -.568E-03 -.686E-03 0.322E+02 -.459E+02 0.242E+02 -.349E+02 0.494E+02 -.308E+02 0.266E+01 -.345E+01 0.659E+01 0.345E-03 -.568E-03 0.686E-03 0.322E+02 0.459E+02 0.242E+02 -.349E+02 -.494E+02 -.308E+02 0.266E+01 0.345E+01 0.659E+01 0.345E-03 0.568E-03 0.686E-03 -.322E+02 0.459E+02 -.242E+02 0.349E+02 -.494E+02 0.308E+02 -.266E+01 0.345E+01 -.659E+01 -.345E-03 0.568E-03 -.686E-03 -.501E+02 0.287E+02 0.654E+02 0.554E+02 -.296E+02 -.718E+02 -.528E+01 0.905E+00 0.639E+01 0.890E-04 -.307E-04 -.233E-03 0.501E+02 0.287E+02 -.654E+02 -.554E+02 -.296E+02 0.718E+02 0.528E+01 0.905E+00 -.639E+01 -.891E-04 -.307E-04 0.233E-03 0.501E+02 -.287E+02 -.654E+02 -.554E+02 0.296E+02 0.718E+02 0.528E+01 -.905E+00 -.639E+01 -.890E-04 0.307E-04 0.233E-03 -.501E+02 -.287E+02 0.654E+02 0.554E+02 0.296E+02 -.718E+02 -.528E+01 -.905E+00 0.639E+01 0.891E-04 0.307E-04 -.233E-03 -.314E+02 0.476E+02 -.223E+02 0.341E+02 -.515E+02 0.286E+02 -.275E+01 0.379E+01 -.633E+01 -.135E-03 0.876E-04 0.392E-03 0.314E+02 0.476E+02 0.223E+02 -.341E+02 -.515E+02 -.286E+02 0.275E+01 0.379E+01 0.633E+01 0.135E-03 0.877E-04 -.392E-03 0.314E+02 -.476E+02 0.223E+02 -.341E+02 0.515E+02 -.286E+02 0.275E+01 -.379E+01 0.633E+01 0.135E-03 -.876E-04 -.392E-03 -.314E+02 -.476E+02 -.223E+02 0.341E+02 0.515E+02 0.286E+02 -.275E+01 -.379E+01 -.633E+01 -.135E-03 -.877E-04 0.392E-03 -.383E+01 0.798E+02 -.124E+00 0.455E+01 -.874E+02 -.737E+00 -.758E+00 0.764E+01 0.880E+00 -.306E-03 0.545E-04 -.108E-03 0.383E+01 0.798E+02 0.124E+00 -.455E+01 -.874E+02 0.737E+00 0.758E+00 0.764E+01 -.880E+00 0.306E-03 0.546E-04 0.108E-03 0.383E+01 -.798E+02 0.124E+00 -.455E+01 0.874E+02 0.737E+00 0.758E+00 -.764E+01 -.880E+00 0.306E-03 -.545E-04 0.108E-03 -.383E+01 -.798E+02 -.124E+00 0.455E+01 0.874E+02 -.737E+00 -.758E+00 -.764E+01 0.880E+00 -.306E-03 -.546E-04 -.108E-03 0.465E+02 -.118E+02 0.196E+02 -.534E+02 0.137E+02 -.232E+02 0.692E+01 -.185E+01 0.353E+01 -.431E-03 -.112E-03 -.144E-03 -.465E+02 -.118E+02 -.196E+02 0.534E+02 0.137E+02 0.232E+02 -.692E+01 -.185E+01 -.353E+01 0.431E-03 -.112E-03 0.144E-03 -.465E+02 0.118E+02 -.196E+02 0.534E+02 -.137E+02 0.232E+02 -.692E+01 0.185E+01 -.353E+01 0.431E-03 0.112E-03 0.144E-03 0.465E+02 0.118E+02 0.196E+02 -.534E+02 -.137E+02 -.232E+02 0.692E+01 0.185E+01 0.353E+01 -.431E-03 0.112E-03 -.144E-03 -.585E+02 -.278E-06 0.153E+02 0.656E+02 -.106E-11 -.177E+02 -.708E+01 0.169E-20 0.243E+01 -.393E-03 0.765E-07 -.578E-05 0.585E+02 0.278E-06 -.153E+02 -.656E+02 0.879E-12 0.177E+02 0.708E+01 -.169E-20 -.243E+01 0.393E-03 -.765E-07 0.578E-05 0.120E+02 -.872E-06 -.782E+02 -.123E+02 -.120E-11 0.864E+02 0.253E+00 0.000E+00 -.811E+01 -.218E-03 0.956E-07 -.419E-03 -.120E+02 0.872E-06 0.782E+02 0.123E+02 0.139E-11 -.864E+02 -.253E+00 0.000E+00 0.811E+01 0.218E-03 -.956E-07 0.419E-03 ----------------------------------------------------------------------------------------------- -.789E-11 -.560E-10 0.306E-09 0.192E-12 -.263E-12 0.469E-12 0.627E-14 -.355E-14 0.355E-14 -.546E-11 0.218E-11 -.218E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48479 0.00000 3.94318 -0.032475 0.000000 -0.043535 5.43238 0.00000 5.32447 0.032475 0.000000 0.043535 2.88531 0.00000 8.60727 0.004046 0.000000 0.052234 16.03187 0.00000 0.66038 -0.004046 0.000000 -0.052234 22.96234 4.89197 7.75360 -0.018637 0.033994 -0.017588 15.77938 4.89197 1.32282 0.018637 0.033994 0.017588 5.86711 3.05492 1.41844 0.018637 -0.033994 0.017588 13.05007 3.05492 7.84921 -0.018637 -0.033994 -0.017588 9.45859 0.00000 4.63383 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50245 3.97345 4.68163 0.000000 0.000000 -0.000000 14.41472 3.97345 4.58602 0.000000 0.000000 -0.000000 19.64890 4.01208 2.16519 -0.032812 -0.009717 0.031934 19.09282 4.01208 6.91123 0.032812 -0.009717 -0.031934 9.18055 3.93481 7.00684 0.032812 0.009717 -0.031934 9.73663 3.93481 2.26081 -0.032812 0.009717 0.031934 21.29251 5.25447 4.69040 0.007116 0.036253 -0.050259 17.44921 5.25447 4.38602 -0.007116 0.036253 0.050259 7.53694 2.69242 4.48164 -0.007116 -0.036253 0.050259 11.38023 2.69242 4.78602 0.007116 -0.036253 -0.050259 17.00478 2.73935 9.21376 -0.082311 -0.047090 -0.008887 21.73695 2.73935 -0.13735 0.082311 -0.047090 0.008887 11.82467 5.20754 -0.04173 0.082311 0.047090 0.008887 7.09250 5.20754 9.30938 -0.082311 0.047090 -0.008887 3.91741 0.00000 2.40221 -0.004134 0.000000 0.044276 14.99976 0.00000 6.86544 0.004134 0.000000 -0.044276 2.12253 0.00000 5.51534 0.023398 0.000000 0.013754 16.79464 0.00000 3.75231 -0.023398 0.000000 -0.013754 23.38608 6.16642 1.10317 -0.001843 -0.007524 0.006031 15.35564 6.16642 7.97325 0.001843 -0.007524 -0.006031 5.44337 1.78047 8.06887 0.001843 0.007524 -0.006031 13.47381 1.78047 1.19879 -0.001843 0.007524 0.006031 20.38764 3.87901 8.47269 -0.027500 -0.027994 0.047666 18.35409 3.87901 0.60373 0.027500 -0.027994 -0.047666 8.44181 4.06788 0.69935 0.027500 0.027994 -0.047666 10.47536 4.06788 8.56830 -0.027500 0.027994 0.047666 20.91683 4.14147 3.78978 -0.002529 -0.007837 0.019492 17.82489 4.14147 5.28663 0.002529 -0.007837 -0.019492 7.91262 3.80542 5.38225 0.002529 0.007837 -0.019492 11.00456 3.80542 3.88540 -0.002529 0.007837 0.019492 20.67381 5.07258 6.01440 -0.043002 -0.007147 0.036091 18.06791 5.07258 3.06202 0.043002 -0.007147 -0.036091 8.15564 2.87431 3.15764 0.043002 0.007147 -0.036091 10.76154 2.87431 6.11002 -0.043002 0.007147 0.036091 20.86358 6.55696 4.07649 -0.067087 0.009808 -0.017054 17.87814 6.55696 4.99992 0.067087 0.009808 0.017054 7.96587 1.38993 5.09554 0.067087 -0.009808 0.017054 10.95131 1.38993 4.17211 -0.067087 -0.009808 -0.017054 20.28941 1.45907 8.71702 0.051583 0.029405 0.027946 18.45231 1.45907 0.35940 -0.051583 0.029405 -0.027946 8.54004 6.48782 0.45501 -0.051583 -0.029405 -0.027946 10.37714 6.48782 8.81264 0.051583 -0.029405 0.027946 21.19809 2.92419 1.23774 0.016541 0.000643 0.011470 17.54363 2.92419 7.83867 -0.016541 0.000643 -0.011470 7.63136 5.02270 7.93429 -0.016541 -0.000643 -0.011470 11.28582 5.02270 1.33336 0.016541 -0.000643 0.011470 22.77608 5.33372 4.84241 -0.006775 -0.067576 -0.051931 15.96564 5.33372 4.23400 0.006775 -0.067576 0.051931 6.05337 2.61317 4.32962 0.006775 0.067576 0.051931 12.86381 2.61317 4.93803 -0.006775 0.067576 -0.051931 3.38135 2.65721 0.07031 -0.066524 -0.009616 0.007905 15.53583 2.65721 9.19734 0.066524 -0.009616 -0.007905 25.44810 5.28968 9.10172 0.066524 0.009616 -0.007905 13.29362 5.28968 -0.02531 -0.066524 0.009616 0.007905 0.81505 0.00000 1.88590 -0.017974 0.000000 -0.143354 18.10213 0.00000 7.38175 0.017974 0.000000 0.143354 9.98204 0.00000 6.59526 -0.016809 0.000000 0.026542 8.93514 0.00000 2.67239 0.016809 0.000000 -0.026542 3.57732 2.67969 5.99291 -0.048470 -0.001298 -0.017973 15.33985 2.67969 3.27474 0.048470 -0.001298 0.017973 25.25213 5.26720 3.17912 0.048470 0.001298 0.017973 13.48959 5.26720 5.89729 -0.048470 0.001298 -0.017973 20.38309 5.80397 1.42992 -0.012895 -0.012372 -0.086130 18.35864 5.80397 7.64649 0.012895 -0.012372 0.086130 8.44636 2.14292 7.74211 0.012895 0.012372 0.086130 10.47081 2.14292 1.52554 -0.012895 0.012372 -0.086130 19.67436 2.17405 6.12932 0.053381 0.032227 -0.088332 19.06736 2.17405 2.94710 -0.053381 0.032227 0.088332 9.15509 5.77284 3.04271 -0.053381 -0.032227 0.088332 9.76209 5.77284 6.22494 0.053381 -0.032227 -0.088332 3.59582 3.00246 3.11000 0.031939 -0.038885 0.015513 15.32135 3.00246 6.15765 -0.031939 -0.038885 -0.015513 25.23363 4.94443 6.06203 -0.031939 0.038885 -0.015513 13.50810 4.94443 3.01439 0.031939 0.038885 0.015513 12.22329 0.00000 7.95668 -0.071347 0.000000 -0.051068 6.69389 0.00000 1.31097 0.071347 0.000000 0.051068 1.78446 0.00000 2.05169 0.086138 0.000000 -0.006009 17.13272 0.00000 7.21596 -0.086138 0.000000 0.006009 0.39696 0.00000 2.75836 -0.089423 0.000000 0.235762 18.52022 0.00000 6.50929 0.089423 0.000000 -0.235762 10.87109 0.00000 7.04983 0.074262 0.000000 -0.075637 8.04608 0.00000 2.21782 -0.074262 0.000000 0.075637 9.34606 0.00000 7.32944 -0.021489 0.000000 -0.002767 9.57111 0.00000 1.93821 0.021489 0.000000 0.002767 4.17872 2.36027 6.73402 0.019434 0.000045 0.031961 14.73846 2.36027 2.53364 -0.019434 0.000045 -0.031961 24.65073 5.58662 2.43802 -0.019434 -0.000045 -0.031961 14.09099 5.58662 6.63840 0.019434 -0.000045 0.031961 3.04207 1.89216 5.71023 0.003235 0.040993 0.035401 15.87511 1.89216 3.55742 -0.003235 0.040993 -0.035401 25.78738 6.05473 3.46181 -0.003235 -0.040993 -0.035401 12.95434 6.05473 5.61461 0.003235 -0.040993 0.035401 21.17426 5.69391 0.85440 -0.003248 0.017934 0.078473 17.56747 5.69391 8.22201 0.003248 0.017934 -0.078473 7.65519 2.25298 8.31763 0.003248 -0.017934 -0.078473 11.26198 2.25298 0.95002 -0.003248 -0.017934 0.078473 20.73571 6.23098 2.24790 -0.027321 0.016705 0.000812 18.00602 6.23098 6.82851 0.027321 0.016705 -0.000812 8.09374 1.71591 6.92413 0.027321 -0.016705 -0.000812 10.82343 1.71591 2.34352 -0.027321 -0.016705 0.000812 20.30927 2.06451 5.39592 0.041058 0.023064 0.044871 18.43245 2.06451 3.68049 -0.041058 0.023064 -0.044871 8.52018 5.88238 3.77611 -0.041058 -0.023064 -0.044871 10.39700 5.88238 5.49154 0.041058 -0.023064 0.044871 20.04287 1.69488 6.91161 0.014552 -0.042664 -0.007300 18.69885 1.69488 2.16480 -0.014552 -0.042664 0.007300 8.78658 6.25201 2.26042 -0.014552 0.042664 0.007300 10.13060 6.25201 7.00723 0.014552 0.042664 -0.007300 3.68527 2.02360 2.99234 -0.008283 0.024057 0.031201 15.23190 2.02360 6.27531 0.008283 0.024057 -0.031201 25.14418 5.92329 6.17969 0.008283 -0.024057 -0.031201 13.59755 5.92329 2.89672 -0.008283 -0.024057 0.031201 22.56354 3.21800 2.47948 0.016624 0.006573 0.000727 16.17818 3.21800 6.59693 -0.016624 0.006573 -0.000727 6.26590 4.72889 6.69255 -0.016624 -0.006573 -0.000727 12.65127 4.72889 2.57510 0.016624 -0.006573 0.000727 13.16995 0.00000 7.66034 0.004014 0.000000 -0.022639 5.74722 0.00000 1.60731 -0.004014 0.000000 0.022639 12.21721 0.00000 8.93831 -0.014839 0.000000 0.005466 6.69997 0.00000 0.32935 0.014839 0.000000 -0.005466 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0106529339 eV energy without entropy= -689.0106529339 energy(sigma->0) = -689.01065293 d Force = 0.1791574E-02[-0.113E-03, 0.370E-02] d Energy = 0.1837975E-02-0.464E-04 d Force = 0.4134672E+01[ 0.412E+01, 0.414E+01] d Ewald = 0.5130089E+01-0.995E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2570384E-03 (-0.1739935E+00) number of electron 560.0000015 magnetization augmentation part 35.0985113 magnetization free energy = -0.676298270015E+03 energy without entropy= -0.676298270015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3003472E-02 (-0.4002821E-02) number of electron 560.0000015 magnetization augmentation part 35.1091225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9527 0.9527 free energy = -0.676301273487E+03 energy without entropy= -0.676301273487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2256803E-03 (-0.6847538E-04) number of electron 560.0000015 magnetization augmentation part 35.1110299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 1.0986 1.6973 free energy = -0.676301047807E+03 energy without entropy= -0.676301047807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3300301E-04 (-0.4817446E-04) number of electron 560.0000015 magnetization augmentation part 35.1098075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 2.0616 0.9976 0.9976 free energy = -0.676301014804E+03 energy without entropy= -0.676301014804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.9459392E-05 (-0.7240423E-05) number of electron 560.0000015 magnetization augmentation part 35.1098075 magnetization free energy = -0.676301024264E+03 energy without entropy= -0.676301024264E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2992 2 -35.2992 3 -34.9833 4 -34.9833 5 -34.8391 6 -34.8391 7 -34.8391 8 -34.8391 9 -38.8738 10 -38.9600 11 -38.8508 12 -38.8508 13 -38.8674 14 -38.8674 15 -38.8674 16 -38.8674 17 -94.9813 18 -94.9813 19 -94.9813 20 -94.9813 21 -94.7645 22 -94.7645 23 -94.7645 24 -94.7645 25 -93.7325 26 -93.7325 27 -93.2308 28 -93.2308 29 -93.0435 30 -93.0435 31 -93.0435 32 -93.0435 33 -74.3478 34 -74.3478 35 -74.3478 36 -74.3478 37 -74.5020 38 -74.5020 39 -74.5020 40 -74.5020 41 -74.4771 42 -74.4771 43 -74.4771 44 -74.4771 45 -74.6393 46 -74.6393 47 -74.6393 48 -74.6393 49 -74.5173 50 -74.5173 51 -74.5173 52 -74.5173 53 -74.4148 54 -74.4148 55 -74.4148 56 -74.4148 57 -74.5768 58 -74.5768 59 -74.5768 60 -74.5768 61 -74.0878 62 -74.0878 63 -74.0878 64 -74.0878 65 -74.9808 66 -74.9808 67 -74.5804 68 -74.5804 69 -74.9120 70 -74.9120 71 -74.9120 72 -74.9120 73 -74.8626 74 -74.8626 75 -74.8626 76 -74.8626 77 -75.1091 78 -75.1091 79 -75.1091 80 -75.1091 81 -74.9556 82 -74.9556 83 -74.9556 84 -74.9556 85 -74.7793 86 -74.7793 87 -38.4788 88 -38.4788 89 -38.8964 90 -38.8964 91 -37.7359 92 -37.7359 93 -38.6571 94 -38.6571 95 -38.0449 96 -38.0449 97 -38.0449 98 -38.0449 99 -38.3767 100 -38.3767 101 -38.3767 102 -38.3767 103 -38.3364 104 -38.3365 105 -38.3364 106 -38.3365 107 -38.4220 108 -38.4219 109 -38.4220 110 -38.4219 111 -38.8401 112 -38.8401 113 -38.8401 114 -38.8401 115 -38.5167 116 -38.5167 117 -38.5167 118 -38.5167 119 -38.4561 120 -38.4560 121 -38.4561 122 -38.4560 123 -38.2882 124 -38.2881 125 -38.2882 126 -38.2881 127 -38.3136 128 -38.3136 129 -38.4056 130 -38.4056 E-fermi : -0.0477 XC(G=0): -8.6699 alpha+bet : -7.9158 Fermi energy: -0.0476520369 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0224 2.00000 2 -28.0224 2.00000 3 -27.7214 2.00000 4 -27.7214 2.00000 5 -27.5758 2.00000 6 -27.5757 2.00000 7 -27.5677 2.00000 8 -27.5676 2.00000 9 -23.4369 2.00000 10 -23.4266 2.00000 11 -23.3784 2.00000 12 -23.3742 2.00000 13 -23.1822 2.00000 14 -23.1769 2.00000 15 -23.1158 2.00000 16 -23.1111 2.00000 17 -19.9038 2.00000 18 -19.8641 2.00000 19 -19.8325 2.00000 20 -19.7960 2.00000 21 -19.7487 2.00000 22 -19.7252 2.00000 23 -19.7136 2.00000 24 -19.7136 2.00000 25 -19.6503 2.00000 26 -19.6493 2.00000 27 -19.6414 2.00000 28 -19.6231 2.00000 29 -19.6212 2.00000 30 -19.6187 2.00000 31 -19.5336 2.00000 32 -19.5294 2.00000 33 -19.5177 2.00000 34 -19.5169 2.00000 35 -19.4784 2.00000 36 -19.4717 2.00000 37 -19.2741 2.00000 38 -19.2350 2.00000 39 -19.2088 2.00000 40 -19.2004 2.00000 41 -19.1910 2.00000 42 -19.1900 2.00000 43 -19.1809 2.00000 44 -19.1666 2.00000 45 -19.1651 2.00000 46 -19.1213 2.00000 47 -19.0885 2.00000 48 -19.0743 2.00000 49 -19.0454 2.00000 50 -19.0274 2.00000 51 -19.0206 2.00000 52 -18.9974 2.00000 53 -18.9945 2.00000 54 -18.9904 2.00000 55 -18.9350 2.00000 56 -18.9326 2.00000 57 -18.9284 2.00000 58 -18.9230 2.00000 59 -18.8809 2.00000 60 -18.8568 2.00000 61 -18.8168 2.00000 62 -18.7897 2.00000 63 -13.4045 2.00000 64 -13.4029 2.00000 65 -12.8404 2.00000 66 -12.8347 2.00000 67 -12.7901 2.00000 68 -12.7880 2.00000 69 -12.6732 2.00000 70 -12.6687 2.00000 71 -11.5387 2.00000 72 -11.5384 2.00000 73 -11.5289 2.00000 74 -11.5271 2.00000 75 -11.4929 2.00000 76 -11.4929 2.00000 77 -11.2507 2.00000 78 -11.2495 2.00000 79 -11.2274 2.00000 80 -11.2226 2.00000 81 -11.2147 2.00000 82 -11.2141 2.00000 83 -11.1669 2.00000 84 -11.1586 2.00000 85 -11.1270 2.00000 86 -11.1210 2.00000 87 -11.0958 2.00000 88 -11.0916 2.00000 89 -11.0717 2.00000 90 -11.0669 2.00000 91 -11.0662 2.00000 92 -11.0631 2.00000 93 -11.0475 2.00000 94 -11.0465 2.00000 95 -9.4591 2.00000 96 -9.2921 2.00000 97 -9.2754 2.00000 98 -9.1455 2.00000 99 -9.0888 2.00000 100 -8.9039 2.00000 101 -8.8837 2.00000 102 -8.7295 2.00000 103 -7.9894 2.00000 104 -7.8122 2.00000 105 -7.8090 2.00000 106 -7.6810 2.00000 107 -7.6636 2.00000 108 -7.6404 2.00000 109 -7.6055 2.00000 110 -7.5776 2.00000 111 -7.5116 2.00000 112 -7.4954 2.00000 113 -7.4927 2.00000 114 -7.4721 2.00000 115 -7.4321 2.00000 116 -7.3824 2.00000 117 -7.3802 2.00000 118 -7.3577 2.00000 119 -7.3472 2.00000 120 -7.3080 2.00000 121 -7.3042 2.00000 122 -7.2993 2.00000 123 -7.1984 2.00000 124 -7.0875 2.00000 125 -7.0375 2.00000 126 -7.0042 2.00000 127 -6.9770 2.00000 128 -6.8736 2.00000 129 -6.7902 2.00000 130 -6.7724 2.00000 131 -6.6614 2.00000 132 -6.6523 2.00000 133 -6.6497 2.00000 134 -6.5997 2.00000 135 -6.5805 2.00000 136 -6.4706 2.00000 137 -6.4134 2.00000 138 -6.3962 2.00000 139 -6.3397 2.00000 140 -6.2652 2.00000 141 -6.2585 2.00000 142 -6.2374 2.00000 143 -6.1080 2.00000 144 -6.0976 2.00000 145 -5.9961 2.00000 146 -5.9883 2.00000 147 -5.7919 2.00000 148 -5.7502 2.00000 149 -5.3149 2.00000 150 -5.2837 2.00000 151 -5.0863 2.00000 152 -5.0375 2.00000 153 -4.9274 2.00000 154 -4.9051 2.00000 155 -4.8693 2.00000 156 -4.8042 2.00000 157 -4.7907 2.00000 158 -4.6573 2.00000 159 -4.5284 2.00000 160 -4.5198 2.00000 161 -4.5113 2.00000 162 -4.4597 2.00000 163 -4.3871 2.00000 164 -4.3688 2.00000 165 -4.3440 2.00000 166 -4.3009 2.00000 167 -4.1966 2.00000 168 -4.1889 2.00000 169 -3.7642 2.00000 170 -3.7502 2.00000 171 -3.7334 2.00000 172 -3.6551 2.00000 173 -3.6315 2.00000 174 -3.6135 2.00000 175 -3.5535 2.00000 176 -3.5129 2.00000 177 -3.4782 2.00000 178 -3.4589 2.00000 179 -3.4216 2.00000 180 -3.3517 2.00000 181 -3.3032 2.00000 182 -3.2951 2.00000 183 -3.2890 2.00000 184 -3.2627 2.00000 185 -3.2053 2.00000 186 -3.1974 2.00000 187 -3.1713 2.00000 188 -3.1547 2.00000 189 -3.1433 2.00000 190 -3.1115 2.00000 191 -3.0526 2.00000 192 -3.0091 2.00000 193 -2.9817 2.00000 194 -2.9462 2.00000 195 -2.9342 2.00000 196 -2.8737 2.00000 197 -2.8598 2.00000 198 -2.8440 2.00000 199 -2.8352 2.00000 200 -2.7939 2.00000 201 -2.7883 2.00000 202 -2.6945 2.00000 203 -2.6430 2.00000 204 -2.6324 2.00000 205 -2.5960 2.00000 206 -2.5827 2.00000 207 -2.5569 2.00000 208 -2.5307 2.00000 209 -2.4308 2.00000 210 -2.4145 2.00000 211 -2.2977 2.00000 212 -2.2676 2.00000 213 -2.2456 2.00000 214 -2.2351 2.00000 215 -2.1777 2.00000 216 -2.1712 2.00000 217 -2.1644 2.00000 218 -2.1247 2.00000 219 -2.0799 2.00000 220 -2.0246 2.00000 221 -1.9788 2.00000 222 -1.9142 2.00000 223 -1.8930 2.00000 224 -1.8511 2.00000 225 -1.7593 2.00000 226 -1.7572 2.00000 227 -1.7286 2.00000 228 -1.6853 2.00000 229 -1.5631 2.00000 230 -1.5552 2.00000 231 -1.5232 2.00000 232 -1.5160 2.00000 233 -1.4853 2.00000 234 -1.4815 2.00000 235 -1.3765 2.00000 236 -1.3427 2.00000 237 -1.2790 2.00000 238 -1.2676 2.00000 239 -1.2138 2.00000 240 -1.1950 2.00000 241 -1.1929 2.00000 242 -1.1748 2.00000 243 -1.1567 2.00000 244 -1.1520 2.00000 245 -1.1375 2.00000 246 -1.0946 2.00000 247 -1.0894 2.00000 248 -1.0557 2.00000 249 -1.0520 2.00000 250 -1.0482 2.00000 251 -1.0315 2.00000 252 -1.0002 2.00000 253 -0.9592 2.00000 254 -0.9588 2.00000 255 -0.9453 2.00000 256 -0.9442 2.00000 257 -0.9297 2.00000 258 -0.9105 2.00000 259 -0.8989 2.00000 260 -0.8806 2.00000 261 -0.8726 2.00000 262 -0.8504 2.00000 263 -0.8223 2.00000 264 -0.8191 2.00000 265 -0.7924 2.00000 266 -0.7822 2.00000 267 -0.7632 2.00000 268 -0.7489 2.00000 269 -0.7434 2.00000 270 -0.7289 2.00000 271 -0.6774 2.00000 272 -0.6521 2.00000 273 -0.6461 2.00000 274 -0.6386 2.00000 275 -0.6000 2.00000 276 -0.5927 2.00000 277 -0.5840 2.00000 278 -0.5487 2.00000 279 -0.3084 2.00000 280 -0.3042 2.00000 281 4.6770 0.00000 282 5.8169 0.00000 283 6.0523 0.00000 284 6.3193 0.00000 285 6.4763 0.00000 286 6.5990 0.00000 287 6.6824 0.00000 288 6.6986 0.00000 289 6.8621 0.00000 290 6.9588 0.00000 291 7.0613 0.00000 292 7.0909 0.00000 293 7.1225 0.00000 294 7.2416 0.00000 295 7.2669 0.00000 296 7.2923 0.00000 297 7.3577 0.00000 298 7.4635 0.00000 299 7.5177 0.00000 300 7.6168 0.00000 301 7.6637 0.00000 302 7.6677 0.00000 303 7.7192 0.00000 304 7.7635 0.00000 305 7.7750 0.00000 306 7.8571 0.00000 307 7.8826 0.00000 308 7.8951 0.00000 309 7.9320 0.00000 310 7.9967 0.00000 311 8.0170 0.00000 312 8.0602 0.00000 313 8.0694 0.00000 314 8.0964 0.00000 315 8.1367 0.00000 316 8.1425 0.00000 317 8.1625 0.00000 318 8.1988 0.00000 319 8.2005 0.00000 320 8.2467 0.00000 321 8.2481 0.00000 322 8.3191 0.00000 323 8.3323 0.00000 324 8.4105 0.00000 325 8.4359 0.00000 326 8.4404 0.00000 327 8.4842 0.00000 328 8.5288 0.00000 329 8.5774 0.00000 330 8.6284 0.00000 331 8.6291 0.00000 332 8.6324 0.00000 333 8.6543 0.00000 334 8.7059 0.00000 335 8.7255 0.00000 336 8.7534 0.00000 337 8.7951 0.00000 338 8.8245 0.00000 339 8.8686 0.00000 340 8.8749 0.00000 341 8.8854 0.00000 342 8.9481 0.00000 343 8.9547 0.00000 344 9.0037 0.00000 345 9.0055 0.00000 346 9.0427 0.00000 347 9.0880 0.00000 348 9.1099 0.00000 349 9.1293 0.00000 350 9.1657 0.00000 351 9.2072 0.00000 352 9.2737 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0224 2.00000 2 -28.0224 2.00000 3 -27.7214 2.00000 4 -27.7214 2.00000 5 -27.5757 2.00000 6 -27.5757 2.00000 7 -27.5676 2.00000 8 -27.5676 2.00000 9 -23.4361 2.00000 10 -23.4274 2.00000 11 -23.3792 2.00000 12 -23.3733 2.00000 13 -23.1828 2.00000 14 -23.1764 2.00000 15 -23.1151 2.00000 16 -23.1117 2.00000 17 -19.9037 2.00000 18 -19.8632 2.00000 19 -19.8327 2.00000 20 -19.7988 2.00000 21 -19.7412 2.00000 22 -19.7320 2.00000 23 -19.7162 2.00000 24 -19.7053 2.00000 25 -19.6544 2.00000 26 -19.6511 2.00000 27 -19.6455 2.00000 28 -19.6312 2.00000 29 -19.6187 2.00000 30 -19.6078 2.00000 31 -19.5335 2.00000 32 -19.5285 2.00000 33 -19.5180 2.00000 34 -19.5173 2.00000 35 -19.4750 2.00000 36 -19.4747 2.00000 37 -19.2716 2.00000 38 -19.2374 2.00000 39 -19.2076 2.00000 40 -19.2005 2.00000 41 -19.1958 2.00000 42 -19.1905 2.00000 43 -19.1798 2.00000 44 -19.1686 2.00000 45 -19.1669 2.00000 46 -19.1191 2.00000 47 -19.0843 2.00000 48 -19.0633 2.00000 49 -19.0499 2.00000 50 -19.0343 2.00000 51 -19.0196 2.00000 52 -18.9977 2.00000 53 -18.9936 2.00000 54 -18.9920 2.00000 55 -18.9358 2.00000 56 -18.9316 2.00000 57 -18.9291 2.00000 58 -18.9221 2.00000 59 -18.8808 2.00000 60 -18.8566 2.00000 61 -18.8166 2.00000 62 -18.7900 2.00000 63 -13.4037 2.00000 64 -13.4037 2.00000 65 -12.8380 2.00000 66 -12.8372 2.00000 67 -12.7894 2.00000 68 -12.7887 2.00000 69 -12.6710 2.00000 70 -12.6706 2.00000 71 -11.5388 2.00000 72 -11.5385 2.00000 73 -11.5284 2.00000 74 -11.5276 2.00000 75 -11.4930 2.00000 76 -11.4928 2.00000 77 -11.2502 2.00000 78 -11.2501 2.00000 79 -11.2261 2.00000 80 -11.2256 2.00000 81 -11.2142 2.00000 82 -11.2136 2.00000 83 -11.1628 2.00000 84 -11.1627 2.00000 85 -11.1239 2.00000 86 -11.1238 2.00000 87 -11.0936 2.00000 88 -11.0936 2.00000 89 -11.0702 2.00000 90 -11.0699 2.00000 91 -11.0641 2.00000 92 -11.0639 2.00000 93 -11.0470 2.00000 94 -11.0470 2.00000 95 -9.4428 2.00000 96 -9.3413 2.00000 97 -9.2510 2.00000 98 -9.1431 2.00000 99 -9.0494 2.00000 100 -8.9741 2.00000 101 -8.8287 2.00000 102 -8.7499 2.00000 103 -7.9767 2.00000 104 -7.8452 2.00000 105 -7.8102 2.00000 106 -7.6632 2.00000 107 -7.6548 2.00000 108 -7.6338 2.00000 109 -7.5962 2.00000 110 -7.5940 2.00000 111 -7.5260 2.00000 112 -7.5009 2.00000 113 -7.4591 2.00000 114 -7.4479 2.00000 115 -7.4231 2.00000 116 -7.4099 2.00000 117 -7.3821 2.00000 118 -7.3746 2.00000 119 -7.3396 2.00000 120 -7.3364 2.00000 121 -7.2911 2.00000 122 -7.2773 2.00000 123 -7.1721 2.00000 124 -7.0979 2.00000 125 -7.0448 2.00000 126 -7.0255 2.00000 127 -6.9889 2.00000 128 -6.9331 2.00000 129 -6.7458 2.00000 130 -6.7339 2.00000 131 -6.7021 2.00000 132 -6.6596 2.00000 133 -6.6223 2.00000 134 -6.6027 2.00000 135 -6.5429 2.00000 136 -6.4650 2.00000 137 -6.4464 2.00000 138 -6.4173 2.00000 139 -6.3168 2.00000 140 -6.2686 2.00000 141 -6.2540 2.00000 142 -6.2485 2.00000 143 -6.1026 2.00000 144 -6.1005 2.00000 145 -5.9961 2.00000 146 -5.9855 2.00000 147 -5.7805 2.00000 148 -5.7614 2.00000 149 -5.3041 2.00000 150 -5.2919 2.00000 151 -5.1046 2.00000 152 -5.0332 2.00000 153 -4.9383 2.00000 154 -4.8816 2.00000 155 -4.8558 2.00000 156 -4.8172 2.00000 157 -4.7393 2.00000 158 -4.7106 2.00000 159 -4.5415 2.00000 160 -4.5269 2.00000 161 -4.4568 2.00000 162 -4.4480 2.00000 163 -4.3948 2.00000 164 -4.3865 2.00000 165 -4.3355 2.00000 166 -4.3290 2.00000 167 -4.2045 2.00000 168 -4.1875 2.00000 169 -3.7726 2.00000 170 -3.7673 2.00000 171 -3.7086 2.00000 172 -3.6572 2.00000 173 -3.6406 2.00000 174 -3.5861 2.00000 175 -3.5703 2.00000 176 -3.5255 2.00000 177 -3.4941 2.00000 178 -3.4582 2.00000 179 -3.3911 2.00000 180 -3.3851 2.00000 181 -3.3080 2.00000 182 -3.2891 2.00000 183 -3.2681 2.00000 184 -3.2476 2.00000 185 -3.2039 2.00000 186 -3.1848 2.00000 187 -3.1800 2.00000 188 -3.1662 2.00000 189 -3.1376 2.00000 190 -3.1102 2.00000 191 -3.0619 2.00000 192 -2.9841 2.00000 193 -2.9828 2.00000 194 -2.9370 2.00000 195 -2.9296 2.00000 196 -2.9073 2.00000 197 -2.8912 2.00000 198 -2.8667 2.00000 199 -2.8211 2.00000 200 -2.7861 2.00000 201 -2.7220 2.00000 202 -2.7170 2.00000 203 -2.6407 2.00000 204 -2.6222 2.00000 205 -2.5973 2.00000 206 -2.5884 2.00000 207 -2.5457 2.00000 208 -2.5312 2.00000 209 -2.4428 2.00000 210 -2.4097 2.00000 211 -2.2893 2.00000 212 -2.2872 2.00000 213 -2.2195 2.00000 214 -2.2179 2.00000 215 -2.1949 2.00000 216 -2.1781 2.00000 217 -2.1604 2.00000 218 -2.1308 2.00000 219 -2.0940 2.00000 220 -2.0577 2.00000 221 -1.9277 2.00000 222 -1.9064 2.00000 223 -1.9000 2.00000 224 -1.8640 2.00000 225 -1.7629 2.00000 226 -1.7622 2.00000 227 -1.7204 2.00000 228 -1.7065 2.00000 229 -1.5563 2.00000 230 -1.5555 2.00000 231 -1.5198 2.00000 232 -1.5108 2.00000 233 -1.4963 2.00000 234 -1.4494 2.00000 235 -1.3695 2.00000 236 -1.3635 2.00000 237 -1.2863 2.00000 238 -1.2459 2.00000 239 -1.2088 2.00000 240 -1.1991 2.00000 241 -1.1967 2.00000 242 -1.1755 2.00000 243 -1.1577 2.00000 244 -1.1434 2.00000 245 -1.1344 2.00000 246 -1.1050 2.00000 247 -1.1036 2.00000 248 -1.0885 2.00000 249 -1.0315 2.00000 250 -1.0286 2.00000 251 -1.0202 2.00000 252 -1.0092 2.00000 253 -0.9843 2.00000 254 -0.9765 2.00000 255 -0.9435 2.00000 256 -0.9425 2.00000 257 -0.9261 2.00000 258 -0.9046 2.00000 259 -0.8981 2.00000 260 -0.8735 2.00000 261 -0.8651 2.00000 262 -0.8353 2.00000 263 -0.8129 2.00000 264 -0.8086 2.00000 265 -0.8033 2.00000 266 -0.7817 2.00000 267 -0.7811 2.00000 268 -0.7526 2.00000 269 -0.7411 2.00000 270 -0.7323 2.00000 271 -0.7073 2.00000 272 -0.6561 2.00000 273 -0.6519 2.00000 274 -0.6343 2.00000 275 -0.5964 2.00000 276 -0.5799 2.00000 277 -0.5717 2.00000 278 -0.5433 2.00000 279 -0.3162 2.00000 280 -0.3108 2.00000 281 5.0556 0.00000 282 5.1782 0.00000 283 6.1284 0.00000 284 6.2274 0.00000 285 6.4910 0.00000 286 6.6584 0.00000 287 6.7038 0.00000 288 6.7196 0.00000 289 6.9219 0.00000 290 6.9768 0.00000 291 7.1515 0.00000 292 7.1776 0.00000 293 7.2675 0.00000 294 7.2756 0.00000 295 7.2967 0.00000 296 7.3168 0.00000 297 7.3866 0.00000 298 7.5099 0.00000 299 7.5382 0.00000 300 7.5798 0.00000 301 7.6267 0.00000 302 7.6489 0.00000 303 7.6944 0.00000 304 7.7387 0.00000 305 7.7487 0.00000 306 7.8184 0.00000 307 7.8828 0.00000 308 7.8963 0.00000 309 7.9020 0.00000 310 7.9394 0.00000 311 7.9520 0.00000 312 8.0035 0.00000 313 8.0393 0.00000 314 8.0776 0.00000 315 8.1070 0.00000 316 8.1274 0.00000 317 8.1442 0.00000 318 8.1816 0.00000 319 8.2283 0.00000 320 8.2494 0.00000 321 8.3062 0.00000 322 8.3570 0.00000 323 8.3639 0.00000 324 8.4132 0.00000 325 8.4237 0.00000 326 8.4792 0.00000 327 8.4882 0.00000 328 8.4988 0.00000 329 8.5319 0.00000 330 8.5534 0.00000 331 8.5859 0.00000 332 8.6263 0.00000 333 8.6377 0.00000 334 8.6686 0.00000 335 8.6981 0.00000 336 8.7378 0.00000 337 8.7786 0.00000 338 8.8342 0.00000 339 8.8609 0.00000 340 8.8699 0.00000 341 8.9340 0.00000 342 8.9499 0.00000 343 8.9667 0.00000 344 9.0021 0.00000 345 9.0042 0.00000 346 9.0540 0.00000 347 9.0872 0.00000 348 9.1452 0.00000 349 9.1736 0.00000 350 9.1740 0.00000 351 9.2197 0.00000 352 9.2217 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0224 2.00000 2 -28.0224 2.00000 3 -27.7214 2.00000 4 -27.7214 2.00000 5 -27.5757 2.00000 6 -27.5757 2.00000 7 -27.5677 2.00000 8 -27.5676 2.00000 9 -23.4353 2.00000 10 -23.4282 2.00000 11 -23.3801 2.00000 12 -23.3725 2.00000 13 -23.1834 2.00000 14 -23.1758 2.00000 15 -23.1146 2.00000 16 -23.1124 2.00000 17 -19.9041 2.00000 18 -19.8641 2.00000 19 -19.8324 2.00000 20 -19.7950 2.00000 21 -19.7330 2.00000 22 -19.7317 2.00000 23 -19.7258 2.00000 24 -19.7116 2.00000 25 -19.6563 2.00000 26 -19.6479 2.00000 27 -19.6454 2.00000 28 -19.6223 2.00000 29 -19.6207 2.00000 30 -19.6132 2.00000 31 -19.5329 2.00000 32 -19.5278 2.00000 33 -19.5195 2.00000 34 -19.5163 2.00000 35 -19.4757 2.00000 36 -19.4741 2.00000 37 -19.2683 2.00000 38 -19.2392 2.00000 39 -19.2083 2.00000 40 -19.2013 2.00000 41 -19.2012 2.00000 42 -19.1863 2.00000 43 -19.1834 2.00000 44 -19.1706 2.00000 45 -19.1667 2.00000 46 -19.1166 2.00000 47 -19.0717 2.00000 48 -19.0595 2.00000 49 -19.0509 2.00000 50 -19.0459 2.00000 51 -19.0225 2.00000 52 -18.9981 2.00000 53 -18.9921 2.00000 54 -18.9912 2.00000 55 -18.9366 2.00000 56 -18.9313 2.00000 57 -18.9295 2.00000 58 -18.9212 2.00000 59 -18.8807 2.00000 60 -18.8565 2.00000 61 -18.8165 2.00000 62 -18.7903 2.00000 63 -13.4044 2.00000 64 -13.4030 2.00000 65 -12.8409 2.00000 66 -12.8343 2.00000 67 -12.7898 2.00000 68 -12.7881 2.00000 69 -12.6734 2.00000 70 -12.6682 2.00000 71 -11.5392 2.00000 72 -11.5382 2.00000 73 -11.5282 2.00000 74 -11.5278 2.00000 75 -11.4930 2.00000 76 -11.4928 2.00000 77 -11.2506 2.00000 78 -11.2495 2.00000 79 -11.2269 2.00000 80 -11.2236 2.00000 81 -11.2150 2.00000 82 -11.2142 2.00000 83 -11.1674 2.00000 84 -11.1578 2.00000 85 -11.1263 2.00000 86 -11.1223 2.00000 87 -11.0961 2.00000 88 -11.0913 2.00000 89 -11.0721 2.00000 90 -11.0664 2.00000 91 -11.0658 2.00000 92 -11.0636 2.00000 93 -11.0473 2.00000 94 -11.0468 2.00000 95 -9.4644 2.00000 96 -9.2799 2.00000 97 -9.2591 2.00000 98 -9.1199 2.00000 99 -9.1124 2.00000 100 -8.9388 2.00000 101 -8.9181 2.00000 102 -8.6814 2.00000 103 -7.9817 2.00000 104 -7.8282 2.00000 105 -7.8168 2.00000 106 -7.6955 2.00000 107 -7.6536 2.00000 108 -7.6292 2.00000 109 -7.6291 2.00000 110 -7.5567 2.00000 111 -7.5048 2.00000 112 -7.4912 2.00000 113 -7.4653 2.00000 114 -7.4482 2.00000 115 -7.4276 2.00000 116 -7.4229 2.00000 117 -7.3701 2.00000 118 -7.3615 2.00000 119 -7.3537 2.00000 120 -7.3234 2.00000 121 -7.2963 2.00000 122 -7.2789 2.00000 123 -7.2060 2.00000 124 -7.1007 2.00000 125 -7.0238 2.00000 126 -7.0191 2.00000 127 -6.9912 2.00000 128 -6.8924 2.00000 129 -6.8020 2.00000 130 -6.7839 2.00000 131 -6.6568 2.00000 132 -6.6533 2.00000 133 -6.6032 2.00000 134 -6.5895 2.00000 135 -6.5543 2.00000 136 -6.4818 2.00000 137 -6.4458 2.00000 138 -6.4206 2.00000 139 -6.3260 2.00000 140 -6.2557 2.00000 141 -6.2497 2.00000 142 -6.2446 2.00000 143 -6.1135 2.00000 144 -6.0932 2.00000 145 -6.0077 2.00000 146 -5.9702 2.00000 147 -5.7740 2.00000 148 -5.7698 2.00000 149 -5.3340 2.00000 150 -5.2464 2.00000 151 -5.1222 2.00000 152 -5.0289 2.00000 153 -4.9447 2.00000 154 -4.9019 2.00000 155 -4.8440 2.00000 156 -4.7989 2.00000 157 -4.7520 2.00000 158 -4.6757 2.00000 159 -4.5827 2.00000 160 -4.5211 2.00000 161 -4.4907 2.00000 162 -4.4002 2.00000 163 -4.3824 2.00000 164 -4.3700 2.00000 165 -4.3590 2.00000 166 -4.3455 2.00000 167 -4.2094 2.00000 168 -4.1858 2.00000 169 -3.7886 2.00000 170 -3.7404 2.00000 171 -3.7333 2.00000 172 -3.6689 2.00000 173 -3.6243 2.00000 174 -3.6065 2.00000 175 -3.5260 2.00000 176 -3.5157 2.00000 177 -3.5118 2.00000 178 -3.4418 2.00000 179 -3.4000 2.00000 180 -3.3933 2.00000 181 -3.3349 2.00000 182 -3.2864 2.00000 183 -3.2678 2.00000 184 -3.2471 2.00000 185 -3.2277 2.00000 186 -3.1721 2.00000 187 -3.1677 2.00000 188 -3.1550 2.00000 189 -3.1297 2.00000 190 -3.1052 2.00000 191 -3.0596 2.00000 192 -3.0095 2.00000 193 -2.9736 2.00000 194 -2.9660 2.00000 195 -2.8996 2.00000 196 -2.8942 2.00000 197 -2.8860 2.00000 198 -2.8643 2.00000 199 -2.7988 2.00000 200 -2.7926 2.00000 201 -2.7347 2.00000 202 -2.7001 2.00000 203 -2.6351 2.00000 204 -2.6058 2.00000 205 -2.6004 2.00000 206 -2.5965 2.00000 207 -2.5888 2.00000 208 -2.5160 2.00000 209 -2.4550 2.00000 210 -2.4015 2.00000 211 -2.3126 2.00000 212 -2.2654 2.00000 213 -2.2245 2.00000 214 -2.2025 2.00000 215 -2.2017 2.00000 216 -2.1781 2.00000 217 -2.1728 2.00000 218 -2.1213 2.00000 219 -2.0641 2.00000 220 -2.0210 2.00000 221 -1.9879 2.00000 222 -1.9143 2.00000 223 -1.9016 2.00000 224 -1.8521 2.00000 225 -1.7733 2.00000 226 -1.7567 2.00000 227 -1.7522 2.00000 228 -1.6938 2.00000 229 -1.5594 2.00000 230 -1.5439 2.00000 231 -1.5155 2.00000 232 -1.5019 2.00000 233 -1.5002 2.00000 234 -1.4468 2.00000 235 -1.3676 2.00000 236 -1.3639 2.00000 237 -1.2893 2.00000 238 -1.2401 2.00000 239 -1.2337 2.00000 240 -1.2208 2.00000 241 -1.2122 2.00000 242 -1.1733 2.00000 243 -1.1519 2.00000 244 -1.1338 2.00000 245 -1.1200 2.00000 246 -1.1100 2.00000 247 -1.0632 2.00000 248 -1.0606 2.00000 249 -1.0536 2.00000 250 -1.0411 2.00000 251 -1.0366 2.00000 252 -1.0067 2.00000 253 -0.9915 2.00000 254 -0.9473 2.00000 255 -0.9390 2.00000 256 -0.9338 2.00000 257 -0.9221 2.00000 258 -0.9220 2.00000 259 -0.9115 2.00000 260 -0.8899 2.00000 261 -0.8616 2.00000 262 -0.8423 2.00000 263 -0.8277 2.00000 264 -0.8219 2.00000 265 -0.8188 2.00000 266 -0.7651 2.00000 267 -0.7617 2.00000 268 -0.7473 2.00000 269 -0.7468 2.00000 270 -0.7161 2.00000 271 -0.7056 2.00000 272 -0.6680 2.00000 273 -0.6416 2.00000 274 -0.6404 2.00000 275 -0.5945 2.00000 276 -0.5896 2.00000 277 -0.5782 2.00000 278 -0.5327 2.00000 279 -0.3143 2.00000 280 -0.3075 2.00000 281 5.2541 0.00000 282 5.4177 0.00000 283 5.4389 0.00000 284 5.9982 0.00000 285 6.6476 0.00000 286 6.6482 0.00000 287 6.8549 0.00000 288 6.9547 0.00000 289 7.0160 0.00000 290 7.0621 0.00000 291 7.0787 0.00000 292 7.1657 0.00000 293 7.2834 0.00000 294 7.3029 0.00000 295 7.3588 0.00000 296 7.3629 0.00000 297 7.3738 0.00000 298 7.4395 0.00000 299 7.4587 0.00000 300 7.5334 0.00000 301 7.5817 0.00000 302 7.7392 0.00000 303 7.7409 0.00000 304 7.7978 0.00000 305 7.8159 0.00000 306 7.8262 0.00000 307 7.8537 0.00000 308 7.8661 0.00000 309 7.9081 0.00000 310 7.9441 0.00000 311 7.9771 0.00000 312 7.9834 0.00000 313 8.0524 0.00000 314 8.0557 0.00000 315 8.0853 0.00000 316 8.1152 0.00000 317 8.1175 0.00000 318 8.1258 0.00000 319 8.1321 0.00000 320 8.1911 0.00000 321 8.2559 0.00000 322 8.3319 0.00000 323 8.3874 0.00000 324 8.4075 0.00000 325 8.4317 0.00000 326 8.4861 0.00000 327 8.4902 0.00000 328 8.5087 0.00000 329 8.5160 0.00000 330 8.5915 0.00000 331 8.6414 0.00000 332 8.6518 0.00000 333 8.6675 0.00000 334 8.6950 0.00000 335 8.7076 0.00000 336 8.7647 0.00000 337 8.7699 0.00000 338 8.7934 0.00000 339 8.8173 0.00000 340 8.8616 0.00000 341 8.8876 0.00000 342 8.8917 0.00000 343 8.9163 0.00000 344 8.9846 0.00000 345 9.0124 0.00000 346 9.0410 0.00000 347 9.1038 0.00000 348 9.1087 0.00000 349 9.1269 0.00000 350 9.1422 0.00000 351 9.1820 0.00000 352 9.2101 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0224 2.00000 2 -28.0224 2.00000 3 -27.7214 2.00000 4 -27.7214 2.00000 5 -27.5757 2.00000 6 -27.5757 2.00000 7 -27.5677 2.00000 8 -27.5676 2.00000 9 -23.4365 2.00000 10 -23.4261 2.00000 11 -23.3781 2.00000 12 -23.3740 2.00000 13 -23.1827 2.00000 14 -23.1774 2.00000 15 -23.1159 2.00000 16 -23.1113 2.00000 17 -19.9125 2.00000 18 -19.8572 2.00000 19 -19.8552 2.00000 20 -19.7701 2.00000 21 -19.7378 2.00000 22 -19.7362 2.00000 23 -19.7257 2.00000 24 -19.6994 2.00000 25 -19.6556 2.00000 26 -19.6496 2.00000 27 -19.6440 2.00000 28 -19.6370 2.00000 29 -19.6193 2.00000 30 -19.5942 2.00000 31 -19.5323 2.00000 32 -19.5278 2.00000 33 -19.5198 2.00000 34 -19.5165 2.00000 35 -19.4779 2.00000 36 -19.4737 2.00000 37 -19.2700 2.00000 38 -19.2333 2.00000 39 -19.2078 2.00000 40 -19.2001 2.00000 41 -19.1922 2.00000 42 -19.1904 2.00000 43 -19.1808 2.00000 44 -19.1663 2.00000 45 -19.1591 2.00000 46 -19.1214 2.00000 47 -19.0848 2.00000 48 -19.0826 2.00000 49 -19.0462 2.00000 50 -19.0330 2.00000 51 -19.0152 2.00000 52 -19.0015 2.00000 53 -18.9972 2.00000 54 -18.9909 2.00000 55 -18.9355 2.00000 56 -18.9332 2.00000 57 -18.9327 2.00000 58 -18.9230 2.00000 59 -18.8795 2.00000 60 -18.8547 2.00000 61 -18.8174 2.00000 62 -18.7906 2.00000 63 -13.4063 2.00000 64 -13.4058 2.00000 65 -12.8402 2.00000 66 -12.8343 2.00000 67 -12.7839 2.00000 68 -12.7838 2.00000 69 -12.6739 2.00000 70 -12.6673 2.00000 71 -11.5396 2.00000 72 -11.5389 2.00000 73 -11.5294 2.00000 74 -11.5274 2.00000 75 -11.4968 2.00000 76 -11.4963 2.00000 77 -11.2503 2.00000 78 -11.2492 2.00000 79 -11.2277 2.00000 80 -11.2228 2.00000 81 -11.2146 2.00000 82 -11.2138 2.00000 83 -11.1686 2.00000 84 -11.1594 2.00000 85 -11.1268 2.00000 86 -11.1209 2.00000 87 -11.0957 2.00000 88 -11.0911 2.00000 89 -11.0708 2.00000 90 -11.0664 2.00000 91 -11.0663 2.00000 92 -11.0643 2.00000 93 -11.0473 2.00000 94 -11.0458 2.00000 95 -9.3937 2.00000 96 -9.2135 2.00000 97 -9.2001 2.00000 98 -9.1980 2.00000 99 -9.0215 2.00000 100 -8.9947 2.00000 101 -8.9761 2.00000 102 -8.8223 2.00000 103 -7.9649 2.00000 104 -7.9047 2.00000 105 -7.8645 2.00000 106 -7.6759 2.00000 107 -7.6687 2.00000 108 -7.6522 2.00000 109 -7.5720 2.00000 110 -7.5534 2.00000 111 -7.5212 2.00000 112 -7.4853 2.00000 113 -7.4759 2.00000 114 -7.4641 2.00000 115 -7.4500 2.00000 116 -7.4144 2.00000 117 -7.3857 2.00000 118 -7.3601 2.00000 119 -7.3528 2.00000 120 -7.2990 2.00000 121 -7.2640 2.00000 122 -7.2430 2.00000 123 -7.1791 2.00000 124 -7.1253 2.00000 125 -7.0780 2.00000 126 -6.9570 2.00000 127 -6.9107 2.00000 128 -6.9074 2.00000 129 -6.7727 2.00000 130 -6.7384 2.00000 131 -6.7015 2.00000 132 -6.6549 2.00000 133 -6.6082 2.00000 134 -6.5767 2.00000 135 -6.5584 2.00000 136 -6.4690 2.00000 137 -6.3808 2.00000 138 -6.3749 2.00000 139 -6.3427 2.00000 140 -6.3002 2.00000 141 -6.2966 2.00000 142 -6.1900 2.00000 143 -6.1647 2.00000 144 -6.1410 2.00000 145 -5.9983 2.00000 146 -5.9774 2.00000 147 -5.7814 2.00000 148 -5.7453 2.00000 149 -5.3184 2.00000 150 -5.2559 2.00000 151 -5.0509 2.00000 152 -5.0458 2.00000 153 -4.9397 2.00000 154 -4.9206 2.00000 155 -4.8354 2.00000 156 -4.8228 2.00000 157 -4.7815 2.00000 158 -4.6527 2.00000 159 -4.5503 2.00000 160 -4.5008 2.00000 161 -4.4951 2.00000 162 -4.4422 2.00000 163 -4.4405 2.00000 164 -4.3849 2.00000 165 -4.3378 2.00000 166 -4.3313 2.00000 167 -4.2740 2.00000 168 -4.2473 2.00000 169 -3.7842 2.00000 170 -3.7479 2.00000 171 -3.7465 2.00000 172 -3.6198 2.00000 173 -3.6130 2.00000 174 -3.5523 2.00000 175 -3.4707 2.00000 176 -3.4252 2.00000 177 -3.4078 2.00000 178 -3.3842 2.00000 179 -3.3593 2.00000 180 -3.3387 2.00000 181 -3.3324 2.00000 182 -3.2586 2.00000 183 -3.2474 2.00000 184 -3.2451 2.00000 185 -3.1867 2.00000 186 -3.1860 2.00000 187 -3.1836 2.00000 188 -3.1439 2.00000 189 -3.1434 2.00000 190 -3.1130 2.00000 191 -3.1041 2.00000 192 -3.0888 2.00000 193 -3.0114 2.00000 194 -2.9983 2.00000 195 -2.9671 2.00000 196 -2.9316 2.00000 197 -2.8897 2.00000 198 -2.8748 2.00000 199 -2.8607 2.00000 200 -2.8090 2.00000 201 -2.7524 2.00000 202 -2.6776 2.00000 203 -2.6597 2.00000 204 -2.6551 2.00000 205 -2.6537 2.00000 206 -2.6422 2.00000 207 -2.5858 2.00000 208 -2.5621 2.00000 209 -2.4268 2.00000 210 -2.4154 2.00000 211 -2.2986 2.00000 212 -2.2449 2.00000 213 -2.2345 2.00000 214 -2.2060 2.00000 215 -2.2034 2.00000 216 -2.1714 2.00000 217 -2.1476 2.00000 218 -2.0812 2.00000 219 -1.9939 2.00000 220 -1.9778 2.00000 221 -1.9444 2.00000 222 -1.9059 2.00000 223 -1.8984 2.00000 224 -1.8790 2.00000 225 -1.7485 2.00000 226 -1.7361 2.00000 227 -1.7336 2.00000 228 -1.7289 2.00000 229 -1.5392 2.00000 230 -1.5385 2.00000 231 -1.5141 2.00000 232 -1.5113 2.00000 233 -1.5056 2.00000 234 -1.4613 2.00000 235 -1.3960 2.00000 236 -1.3804 2.00000 237 -1.2864 2.00000 238 -1.2669 2.00000 239 -1.2247 2.00000 240 -1.1956 2.00000 241 -1.1912 2.00000 242 -1.1505 2.00000 243 -1.1462 2.00000 244 -1.1382 2.00000 245 -1.1296 2.00000 246 -1.1020 2.00000 247 -1.0796 2.00000 248 -1.0743 2.00000 249 -1.0425 2.00000 250 -1.0353 2.00000 251 -1.0058 2.00000 252 -1.0020 2.00000 253 -0.9638 2.00000 254 -0.9428 2.00000 255 -0.9406 2.00000 256 -0.9394 2.00000 257 -0.9372 2.00000 258 -0.9358 2.00000 259 -0.9262 2.00000 260 -0.8989 2.00000 261 -0.8840 2.00000 262 -0.8693 2.00000 263 -0.8407 2.00000 264 -0.8372 2.00000 265 -0.8293 2.00000 266 -0.7817 2.00000 267 -0.7541 2.00000 268 -0.7389 2.00000 269 -0.7319 2.00000 270 -0.7262 2.00000 271 -0.7191 2.00000 272 -0.6758 2.00000 273 -0.6634 2.00000 274 -0.6402 2.00000 275 -0.6301 2.00000 276 -0.5913 2.00000 277 -0.5880 2.00000 278 -0.5449 2.00000 279 -0.3140 2.00000 280 -0.2934 2.00000 281 5.2876 0.00000 282 5.4500 0.00000 283 6.2528 0.00000 284 6.2608 0.00000 285 6.3839 0.00000 286 6.5083 0.00000 287 6.6558 0.00000 288 6.7876 0.00000 289 6.8263 0.00000 290 6.8580 0.00000 291 7.0098 0.00000 292 7.0537 0.00000 293 7.0681 0.00000 294 7.1712 0.00000 295 7.2623 0.00000 296 7.2843 0.00000 297 7.2862 0.00000 298 7.3612 0.00000 299 7.3813 0.00000 300 7.5466 0.00000 301 7.6227 0.00000 302 7.6261 0.00000 303 7.7081 0.00000 304 7.7640 0.00000 305 7.7671 0.00000 306 7.8032 0.00000 307 7.8680 0.00000 308 7.9216 0.00000 309 7.9940 0.00000 310 7.9968 0.00000 311 8.0127 0.00000 312 8.0482 0.00000 313 8.0567 0.00000 314 8.1115 0.00000 315 8.1178 0.00000 316 8.2062 0.00000 317 8.2091 0.00000 318 8.2477 0.00000 319 8.2731 0.00000 320 8.2837 0.00000 321 8.3331 0.00000 322 8.3403 0.00000 323 8.4068 0.00000 324 8.4375 0.00000 325 8.4557 0.00000 326 8.4643 0.00000 327 8.4854 0.00000 328 8.5630 0.00000 329 8.5758 0.00000 330 8.5965 0.00000 331 8.6468 0.00000 332 8.6857 0.00000 333 8.7467 0.00000 334 8.7596 0.00000 335 8.7772 0.00000 336 8.8078 0.00000 337 8.8239 0.00000 338 8.8560 0.00000 339 8.8721 0.00000 340 8.8723 0.00000 341 8.9073 0.00000 342 8.9091 0.00000 343 8.9333 0.00000 344 8.9557 0.00000 345 9.0251 0.00000 346 9.0472 0.00000 347 9.0780 0.00000 348 9.0785 0.00000 349 9.1125 0.00000 350 9.1128 0.00000 351 9.1917 0.00000 352 9.2272 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0224 2.00000 2 -28.0224 2.00000 3 -27.7214 2.00000 4 -27.7214 2.00000 5 -27.5757 2.00000 6 -27.5757 2.00000 7 -27.5676 2.00000 8 -27.5676 2.00000 9 -23.4357 2.00000 10 -23.4270 2.00000 11 -23.3791 2.00000 12 -23.3731 2.00000 13 -23.1833 2.00000 14 -23.1769 2.00000 15 -23.1154 2.00000 16 -23.1120 2.00000 17 -19.9124 2.00000 18 -19.8574 2.00000 19 -19.8554 2.00000 20 -19.7715 2.00000 21 -19.7351 2.00000 22 -19.7331 2.00000 23 -19.7252 2.00000 24 -19.7030 2.00000 25 -19.6615 2.00000 26 -19.6483 2.00000 27 -19.6471 2.00000 28 -19.6357 2.00000 29 -19.6138 2.00000 30 -19.5965 2.00000 31 -19.5333 2.00000 32 -19.5279 2.00000 33 -19.5183 2.00000 34 -19.5172 2.00000 35 -19.4759 2.00000 36 -19.4751 2.00000 37 -19.2668 2.00000 38 -19.2367 2.00000 39 -19.2079 2.00000 40 -19.1994 2.00000 41 -19.1957 2.00000 42 -19.1899 2.00000 43 -19.1815 2.00000 44 -19.1670 2.00000 45 -19.1621 2.00000 46 -19.1198 2.00000 47 -19.0821 2.00000 48 -19.0684 2.00000 49 -19.0506 2.00000 50 -19.0428 2.00000 51 -19.0150 2.00000 52 -19.0027 2.00000 53 -18.9966 2.00000 54 -18.9892 2.00000 55 -18.9366 2.00000 56 -18.9340 2.00000 57 -18.9320 2.00000 58 -18.9221 2.00000 59 -18.8794 2.00000 60 -18.8548 2.00000 61 -18.8172 2.00000 62 -18.7910 2.00000 63 -13.4062 2.00000 64 -13.4059 2.00000 65 -12.8375 2.00000 66 -12.8372 2.00000 67 -12.7840 2.00000 68 -12.7836 2.00000 69 -12.6705 2.00000 70 -12.6704 2.00000 71 -11.5395 2.00000 72 -11.5392 2.00000 73 -11.5287 2.00000 74 -11.5280 2.00000 75 -11.4967 2.00000 76 -11.4964 2.00000 77 -11.2498 2.00000 78 -11.2497 2.00000 79 -11.2262 2.00000 80 -11.2257 2.00000 81 -11.2141 2.00000 82 -11.2135 2.00000 83 -11.1642 2.00000 84 -11.1640 2.00000 85 -11.1239 2.00000 86 -11.1238 2.00000 87 -11.0934 2.00000 88 -11.0933 2.00000 89 -11.0693 2.00000 90 -11.0692 2.00000 91 -11.0647 2.00000 92 -11.0647 2.00000 93 -11.0466 2.00000 94 -11.0465 2.00000 95 -9.3968 2.00000 96 -9.2101 2.00000 97 -9.1945 2.00000 98 -9.1912 2.00000 99 -9.0179 2.00000 100 -9.0131 2.00000 101 -8.9789 2.00000 102 -8.8172 2.00000 103 -7.9652 2.00000 104 -7.9058 2.00000 105 -7.8607 2.00000 106 -7.6855 2.00000 107 -7.6769 2.00000 108 -7.6172 2.00000 109 -7.5859 2.00000 110 -7.5764 2.00000 111 -7.5384 2.00000 112 -7.4834 2.00000 113 -7.4744 2.00000 114 -7.4528 2.00000 115 -7.4229 2.00000 116 -7.4104 2.00000 117 -7.3884 2.00000 118 -7.3681 2.00000 119 -7.3401 2.00000 120 -7.2949 2.00000 121 -7.2661 2.00000 122 -7.2443 2.00000 123 -7.1821 2.00000 124 -7.1302 2.00000 125 -7.0855 2.00000 126 -6.9519 2.00000 127 -6.9182 2.00000 128 -6.8907 2.00000 129 -6.7580 2.00000 130 -6.7481 2.00000 131 -6.7275 2.00000 132 -6.6750 2.00000 133 -6.6032 2.00000 134 -6.5666 2.00000 135 -6.5595 2.00000 136 -6.4849 2.00000 137 -6.3689 2.00000 138 -6.3602 2.00000 139 -6.3269 2.00000 140 -6.3095 2.00000 141 -6.2906 2.00000 142 -6.1923 2.00000 143 -6.1625 2.00000 144 -6.1539 2.00000 145 -5.9902 2.00000 146 -5.9844 2.00000 147 -5.7693 2.00000 148 -5.7572 2.00000 149 -5.2964 2.00000 150 -5.2688 2.00000 151 -5.0726 2.00000 152 -5.0393 2.00000 153 -4.9331 2.00000 154 -4.8953 2.00000 155 -4.8705 2.00000 156 -4.8317 2.00000 157 -4.7222 2.00000 158 -4.7092 2.00000 159 -4.5204 2.00000 160 -4.5022 2.00000 161 -4.4891 2.00000 162 -4.4561 2.00000 163 -4.4153 2.00000 164 -4.4040 2.00000 165 -4.3594 2.00000 166 -4.3401 2.00000 167 -4.2683 2.00000 168 -4.2480 2.00000 169 -3.7995 2.00000 170 -3.7477 2.00000 171 -3.7271 2.00000 172 -3.6244 2.00000 173 -3.5994 2.00000 174 -3.5591 2.00000 175 -3.4763 2.00000 176 -3.4272 2.00000 177 -3.3960 2.00000 178 -3.3767 2.00000 179 -3.3561 2.00000 180 -3.3510 2.00000 181 -3.3378 2.00000 182 -3.2625 2.00000 183 -3.2538 2.00000 184 -3.2314 2.00000 185 -3.2006 2.00000 186 -3.1929 2.00000 187 -3.1857 2.00000 188 -3.1384 2.00000 189 -3.1292 2.00000 190 -3.1108 2.00000 191 -3.1032 2.00000 192 -3.0715 2.00000 193 -3.0342 2.00000 194 -2.9620 2.00000 195 -2.9560 2.00000 196 -2.9388 2.00000 197 -2.8969 2.00000 198 -2.8503 2.00000 199 -2.8354 2.00000 200 -2.8099 2.00000 201 -2.7598 2.00000 202 -2.7556 2.00000 203 -2.6775 2.00000 204 -2.6584 2.00000 205 -2.6281 2.00000 206 -2.6075 2.00000 207 -2.5922 2.00000 208 -2.5895 2.00000 209 -2.4245 2.00000 210 -2.3946 2.00000 211 -2.2841 2.00000 212 -2.2627 2.00000 213 -2.2204 2.00000 214 -2.2092 2.00000 215 -2.2002 2.00000 216 -2.1689 2.00000 217 -2.1589 2.00000 218 -2.0858 2.00000 219 -1.9982 2.00000 220 -1.9815 2.00000 221 -1.9408 2.00000 222 -1.9234 2.00000 223 -1.8910 2.00000 224 -1.8733 2.00000 225 -1.7539 2.00000 226 -1.7440 2.00000 227 -1.7390 2.00000 228 -1.7347 2.00000 229 -1.5390 2.00000 230 -1.5294 2.00000 231 -1.5231 2.00000 232 -1.5077 2.00000 233 -1.4765 2.00000 234 -1.4679 2.00000 235 -1.4024 2.00000 236 -1.3673 2.00000 237 -1.2866 2.00000 238 -1.2806 2.00000 239 -1.2169 2.00000 240 -1.1963 2.00000 241 -1.1753 2.00000 242 -1.1679 2.00000 243 -1.1529 2.00000 244 -1.1375 2.00000 245 -1.1263 2.00000 246 -1.1208 2.00000 247 -1.0836 2.00000 248 -1.0632 2.00000 249 -1.0383 2.00000 250 -1.0309 2.00000 251 -1.0105 2.00000 252 -1.0030 2.00000 253 -0.9746 2.00000 254 -0.9722 2.00000 255 -0.9681 2.00000 256 -0.9481 2.00000 257 -0.9276 2.00000 258 -0.9061 2.00000 259 -0.9050 2.00000 260 -0.8827 2.00000 261 -0.8677 2.00000 262 -0.8588 2.00000 263 -0.8236 2.00000 264 -0.8192 2.00000 265 -0.8130 2.00000 266 -0.7999 2.00000 267 -0.7793 2.00000 268 -0.7636 2.00000 269 -0.7322 2.00000 270 -0.7263 2.00000 271 -0.7062 2.00000 272 -0.6961 2.00000 273 -0.6669 2.00000 274 -0.6418 2.00000 275 -0.6404 2.00000 276 -0.5842 2.00000 277 -0.5768 2.00000 278 -0.5361 2.00000 279 -0.3121 2.00000 280 -0.3079 2.00000 281 5.4568 0.00000 282 5.6939 0.00000 283 5.8323 0.00000 284 5.9027 0.00000 285 6.4332 0.00000 286 6.4726 0.00000 287 6.6495 0.00000 288 6.8056 0.00000 289 6.8172 0.00000 290 6.9263 0.00000 291 7.0402 0.00000 292 7.0771 0.00000 293 7.2096 0.00000 294 7.2535 0.00000 295 7.2665 0.00000 296 7.3142 0.00000 297 7.3662 0.00000 298 7.4492 0.00000 299 7.5015 0.00000 300 7.5725 0.00000 301 7.5927 0.00000 302 7.6003 0.00000 303 7.6302 0.00000 304 7.7605 0.00000 305 7.8023 0.00000 306 7.8663 0.00000 307 7.8837 0.00000 308 7.9023 0.00000 309 7.9290 0.00000 310 7.9633 0.00000 311 8.0307 0.00000 312 8.0566 0.00000 313 8.0656 0.00000 314 8.0664 0.00000 315 8.1423 0.00000 316 8.1655 0.00000 317 8.1759 0.00000 318 8.1817 0.00000 319 8.2187 0.00000 320 8.2330 0.00000 321 8.3627 0.00000 322 8.3889 0.00000 323 8.4002 0.00000 324 8.4226 0.00000 325 8.4416 0.00000 326 8.4609 0.00000 327 8.4966 0.00000 328 8.5292 0.00000 329 8.5363 0.00000 330 8.5382 0.00000 331 8.6308 0.00000 332 8.6626 0.00000 333 8.6834 0.00000 334 8.7125 0.00000 335 8.7373 0.00000 336 8.7697 0.00000 337 8.7912 0.00000 338 8.8240 0.00000 339 8.8560 0.00000 340 8.8952 0.00000 341 8.9031 0.00000 342 8.9747 0.00000 343 9.0338 0.00000 344 9.0453 0.00000 345 9.0521 0.00000 346 9.0801 0.00000 347 9.1184 0.00000 348 9.1376 0.00000 349 9.1400 0.00000 350 9.2090 0.00000 351 9.2139 0.00000 352 9.2260 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0224 2.00000 2 -28.0224 2.00000 3 -27.7214 2.00000 4 -27.7214 2.00000 5 -27.5757 2.00000 6 -27.5757 2.00000 7 -27.5677 2.00000 8 -27.5676 2.00000 9 -23.4349 2.00000 10 -23.4278 2.00000 11 -23.3800 2.00000 12 -23.3723 2.00000 13 -23.1839 2.00000 14 -23.1763 2.00000 15 -23.1148 2.00000 16 -23.1126 2.00000 17 -19.9129 2.00000 18 -19.8576 2.00000 19 -19.8551 2.00000 20 -19.7671 2.00000 21 -19.7355 2.00000 22 -19.7349 2.00000 23 -19.7264 2.00000 24 -19.7076 2.00000 25 -19.6628 2.00000 26 -19.6478 2.00000 27 -19.6352 2.00000 28 -19.6321 2.00000 29 -19.6239 2.00000 30 -19.5988 2.00000 31 -19.5337 2.00000 32 -19.5285 2.00000 33 -19.5171 2.00000 34 -19.5167 2.00000 35 -19.4764 2.00000 36 -19.4741 2.00000 37 -19.2635 2.00000 38 -19.2385 2.00000 39 -19.2092 2.00000 40 -19.2006 2.00000 41 -19.2006 2.00000 42 -19.1855 2.00000 43 -19.1833 2.00000 44 -19.1680 2.00000 45 -19.1643 2.00000 46 -19.1178 2.00000 47 -19.0696 2.00000 48 -19.0690 2.00000 49 -19.0495 2.00000 50 -19.0472 2.00000 51 -19.0181 2.00000 52 -19.0031 2.00000 53 -18.9987 2.00000 54 -18.9883 2.00000 55 -18.9372 2.00000 56 -18.9361 2.00000 57 -18.9305 2.00000 58 -18.9213 2.00000 59 -18.8790 2.00000 60 -18.8550 2.00000 61 -18.8170 2.00000 62 -18.7913 2.00000 63 -13.4065 2.00000 64 -13.4056 2.00000 65 -12.8397 2.00000 66 -12.8349 2.00000 67 -12.7845 2.00000 68 -12.7829 2.00000 69 -12.6738 2.00000 70 -12.6672 2.00000 71 -11.5394 2.00000 72 -11.5394 2.00000 73 -11.5301 2.00000 74 -11.5267 2.00000 75 -11.4967 2.00000 76 -11.4964 2.00000 77 -11.2503 2.00000 78 -11.2491 2.00000 79 -11.2273 2.00000 80 -11.2236 2.00000 81 -11.2146 2.00000 82 -11.2142 2.00000 83 -11.1692 2.00000 84 -11.1586 2.00000 85 -11.1262 2.00000 86 -11.1222 2.00000 87 -11.0961 2.00000 88 -11.0907 2.00000 89 -11.0709 2.00000 90 -11.0662 2.00000 91 -11.0661 2.00000 92 -11.0647 2.00000 93 -11.0473 2.00000 94 -11.0458 2.00000 95 -9.3994 2.00000 96 -9.2104 2.00000 97 -9.1912 2.00000 98 -9.1760 2.00000 99 -9.0294 2.00000 100 -9.0150 2.00000 101 -8.9855 2.00000 102 -8.8125 2.00000 103 -7.9667 2.00000 104 -7.9061 2.00000 105 -7.8585 2.00000 106 -7.6894 2.00000 107 -7.6684 2.00000 108 -7.6182 2.00000 109 -7.6133 2.00000 110 -7.5727 2.00000 111 -7.5305 2.00000 112 -7.4558 2.00000 113 -7.4517 2.00000 114 -7.4439 2.00000 115 -7.4433 2.00000 116 -7.4426 2.00000 117 -7.3815 2.00000 118 -7.3584 2.00000 119 -7.3306 2.00000 120 -7.3115 2.00000 121 -7.2638 2.00000 122 -7.2530 2.00000 123 -7.1746 2.00000 124 -7.1460 2.00000 125 -7.0773 2.00000 126 -6.9493 2.00000 127 -6.8995 2.00000 128 -6.8710 2.00000 129 -6.7844 2.00000 130 -6.7719 2.00000 131 -6.7231 2.00000 132 -6.6513 2.00000 133 -6.6339 2.00000 134 -6.6077 2.00000 135 -6.5294 2.00000 136 -6.4739 2.00000 137 -6.3669 2.00000 138 -6.3347 2.00000 139 -6.3235 2.00000 140 -6.3184 2.00000 141 -6.2924 2.00000 142 -6.1895 2.00000 143 -6.1864 2.00000 144 -6.1390 2.00000 145 -6.0047 2.00000 146 -5.9662 2.00000 147 -5.7702 2.00000 148 -5.7612 2.00000 149 -5.3194 2.00000 150 -5.2172 2.00000 151 -5.0976 2.00000 152 -5.0339 2.00000 153 -4.9126 2.00000 154 -4.9125 2.00000 155 -4.9006 2.00000 156 -4.8139 2.00000 157 -4.7726 2.00000 158 -4.6506 2.00000 159 -4.5006 2.00000 160 -4.4991 2.00000 161 -4.4983 2.00000 162 -4.4644 2.00000 163 -4.4365 2.00000 164 -4.4015 2.00000 165 -4.3619 2.00000 166 -4.3477 2.00000 167 -4.2638 2.00000 168 -4.2508 2.00000 169 -3.7924 2.00000 170 -3.7480 2.00000 171 -3.7471 2.00000 172 -3.6416 2.00000 173 -3.5664 2.00000 174 -3.5527 2.00000 175 -3.4650 2.00000 176 -3.3975 2.00000 177 -3.3967 2.00000 178 -3.3814 2.00000 179 -3.3767 2.00000 180 -3.3480 2.00000 181 -3.3219 2.00000 182 -3.2949 2.00000 183 -3.2712 2.00000 184 -3.2062 2.00000 185 -3.1940 2.00000 186 -3.1930 2.00000 187 -3.1739 2.00000 188 -3.1520 2.00000 189 -3.1160 2.00000 190 -3.1127 2.00000 191 -3.0914 2.00000 192 -3.0808 2.00000 193 -3.0097 2.00000 194 -2.9914 2.00000 195 -2.9727 2.00000 196 -2.9401 2.00000 197 -2.9128 2.00000 198 -2.8539 2.00000 199 -2.8245 2.00000 200 -2.7983 2.00000 201 -2.7598 2.00000 202 -2.7473 2.00000 203 -2.6700 2.00000 204 -2.6650 2.00000 205 -2.6307 2.00000 206 -2.5979 2.00000 207 -2.5928 2.00000 208 -2.5778 2.00000 209 -2.4579 2.00000 210 -2.3776 2.00000 211 -2.2801 2.00000 212 -2.2526 2.00000 213 -2.2403 2.00000 214 -2.2027 2.00000 215 -2.1826 2.00000 216 -2.1819 2.00000 217 -2.1662 2.00000 218 -2.0763 2.00000 219 -1.9963 2.00000 220 -1.9828 2.00000 221 -1.9392 2.00000 222 -1.9357 2.00000 223 -1.8985 2.00000 224 -1.8769 2.00000 225 -1.7738 2.00000 226 -1.7484 2.00000 227 -1.7379 2.00000 228 -1.7277 2.00000 229 -1.5352 2.00000 230 -1.5315 2.00000 231 -1.5222 2.00000 232 -1.5056 2.00000 233 -1.4690 2.00000 234 -1.4606 2.00000 235 -1.3915 2.00000 236 -1.3599 2.00000 237 -1.2845 2.00000 238 -1.2722 2.00000 239 -1.2414 2.00000 240 -1.2106 2.00000 241 -1.1975 2.00000 242 -1.1787 2.00000 243 -1.1563 2.00000 244 -1.1452 2.00000 245 -1.1329 2.00000 246 -1.1328 2.00000 247 -1.0627 2.00000 248 -1.0531 2.00000 249 -1.0461 2.00000 250 -1.0452 2.00000 251 -1.0138 2.00000 252 -0.9608 2.00000 253 -0.9596 2.00000 254 -0.9579 2.00000 255 -0.9569 2.00000 256 -0.9398 2.00000 257 -0.9193 2.00000 258 -0.9056 2.00000 259 -0.9047 2.00000 260 -0.8939 2.00000 261 -0.8661 2.00000 262 -0.8571 2.00000 263 -0.8499 2.00000 264 -0.8191 2.00000 265 -0.8108 2.00000 266 -0.8008 2.00000 267 -0.7658 2.00000 268 -0.7606 2.00000 269 -0.7419 2.00000 270 -0.7307 2.00000 271 -0.7123 2.00000 272 -0.6868 2.00000 273 -0.6678 2.00000 274 -0.6623 2.00000 275 -0.6318 2.00000 276 -0.6041 2.00000 277 -0.5700 2.00000 278 -0.5276 2.00000 279 -0.3141 2.00000 280 -0.3014 2.00000 281 5.5557 0.00000 282 5.6921 0.00000 283 5.9985 0.00000 284 6.0590 0.00000 285 6.0984 0.00000 286 6.1790 0.00000 287 6.4404 0.00000 288 6.6450 0.00000 289 6.9950 0.00000 290 7.0273 0.00000 291 7.1046 0.00000 292 7.1636 0.00000 293 7.2048 0.00000 294 7.3377 0.00000 295 7.3916 0.00000 296 7.3956 0.00000 297 7.4196 0.00000 298 7.4209 0.00000 299 7.4733 0.00000 300 7.5705 0.00000 301 7.5797 0.00000 302 7.6742 0.00000 303 7.7409 0.00000 304 7.7863 0.00000 305 7.7919 0.00000 306 7.8039 0.00000 307 7.8384 0.00000 308 7.8814 0.00000 309 7.9663 0.00000 310 7.9800 0.00000 311 8.0032 0.00000 312 8.0483 0.00000 313 8.0632 0.00000 314 8.1016 0.00000 315 8.1199 0.00000 316 8.1276 0.00000 317 8.1995 0.00000 318 8.2061 0.00000 319 8.2294 0.00000 320 8.2776 0.00000 321 8.2921 0.00000 322 8.3270 0.00000 323 8.3777 0.00000 324 8.4087 0.00000 325 8.4321 0.00000 326 8.4360 0.00000 327 8.4755 0.00000 328 8.4831 0.00000 329 8.5319 0.00000 330 8.5566 0.00000 331 8.5609 0.00000 332 8.6344 0.00000 333 8.6562 0.00000 334 8.7455 0.00000 335 8.7494 0.00000 336 8.7660 0.00000 337 8.7954 0.00000 338 8.8375 0.00000 339 8.8438 0.00000 340 8.8615 0.00000 341 8.9178 0.00000 342 8.9347 0.00000 343 8.9449 0.00000 344 9.0453 0.00000 345 9.0535 0.00000 346 9.1210 0.00000 347 9.1432 0.00000 348 9.1460 0.00000 349 9.1966 0.00000 350 9.2202 0.00000 351 9.2599 0.00000 352 9.2876 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.143 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.143 -2.155 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.735 -0.000 0.000 -16.489 -0.000 0.000 -0.000 -0.001 -0.000 -16.738 0.002 -0.000 -16.492 0.002 -0.002 -0.002 0.000 0.002 -16.737 0.000 0.002 -16.491 -0.000 -0.000 -16.489 -0.000 0.000 -16.239 -0.000 0.000 -0.000 -0.001 -0.000 -16.492 0.002 -0.000 -16.242 0.002 -0.002 -0.002 0.000 0.002 -16.491 0.000 0.002 -16.241 0.000 0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.006 -0.032 0.000 0.007 0.033 0.000 0.000 0.001 -0.001 0.001 -0.006 0.219 0.000 0.045 0.025 0.000 -0.040 -0.007 0.000 0.000 -0.000 0.000 -0.001 0.000 0.000 3.427 0.000 0.000 -1.393 0.000 0.000 0.036 -0.001 0.000 0.000 0.000 -0.006 0.045 0.000 3.192 0.036 0.000 -1.200 -0.022 0.000 0.000 0.025 -0.013 -0.002 -0.032 0.025 0.000 0.036 3.278 0.000 -0.022 -1.271 0.000 0.000 -0.021 -0.010 -0.007 0.000 0.000 -1.393 0.000 0.000 1.372 0.000 0.000 -0.028 -0.000 0.000 0.000 0.000 0.007 -0.040 0.000 -1.200 -0.022 0.000 1.216 0.008 0.000 0.000 -0.021 0.015 0.001 0.033 -0.007 0.000 -0.022 -1.271 0.000 0.008 1.274 0.000 0.000 0.016 0.009 0.009 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.025 -0.021 0.000 -0.021 0.016 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.013 -0.010 0.000 0.015 0.009 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.002 -0.007 0.000 0.001 0.009 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2995659 Edisp (eV): -12.71698 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.18724 1160.18724 1160.18724 Ewald -5516.05645 -8415.29131 -7155.81420 -0.00000 0.00000 410.31894 Hartree 5762.10330 3853.35673 4378.29751 -0.00002 0.00002 272.21734 E(xc) -2509.77744 -2514.41860 -2510.27914 0.00015 0.00002 1.33292 Local -8542.45831 -3950.46413 -5496.05994 0.00175 -0.00001 -656.96247 n-local -688.56181 -697.55333 -687.21268 -0.01453 0.00009 -1.86621 augment 157.62448 171.19451 154.98787 -0.00123 -0.00040 -0.68195 Kinetic 10189.70457 10407.51315 10168.92716 0.06089 0.00230 -24.68279 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.78235 -15.10152 -13.74020 -0.00000 0.00000 0.38404 ------------------------------------------------------------------------------------- Total -1.01677 -0.57726 -0.70637 0.00000 0.00000 0.05982 in kB -1.09455 -0.62142 -0.76041 0.00000 0.00000 0.06439 external pressure = -0.83 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.32 direct lattice vectors reciprocal lattice vectors 19.822804511 0.000000000 -0.188133891 0.050492841 -0.062932078 0.004835481 9.911402256 7.945073787 -0.094066945 0.000000000 0.125864155 0.000000000 -0.905813510 0.000000000 9.458645216 0.001004310 0.000000000 0.105819565 length of vectors 19.823697260 12.703107523 9.501919145 0.080829173 0.125864155 0.105824330 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.122E+03 -.388E-05 0.489E+02 0.121E+03 -.176E-10 -.492E+02 0.754E+00 0.000E+00 0.197E+00 -.422E-03 0.578E-06 0.520E-03 0.122E+03 0.388E-05 -.489E+02 -.121E+03 0.191E-10 0.492E+02 -.754E+00 0.000E+00 -.197E+00 0.422E-03 -.578E-06 -.520E-03 -.136E+03 -.319E-05 0.666E+02 0.136E+03 0.267E-10 -.664E+02 0.317E+00 0.000E+00 -.193E+00 0.484E-02 -.880E-06 0.429E-02 0.136E+03 0.319E-05 -.666E+02 -.136E+03 -.243E-10 0.664E+02 -.317E+00 0.000E+00 0.193E+00 -.484E-02 0.880E-06 -.429E-02 -.328E+02 -.753E+02 -.608E+02 0.323E+02 0.748E+02 0.613E+02 0.424E+00 0.493E+00 -.391E+00 0.360E-03 0.369E-02 -.119E-02 0.328E+02 -.753E+02 0.608E+02 -.323E+02 0.748E+02 -.613E+02 -.424E+00 0.493E+00 0.391E+00 -.360E-03 0.369E-02 0.119E-02 0.328E+02 0.753E+02 0.608E+02 -.323E+02 -.748E+02 -.613E+02 -.424E+00 -.493E+00 0.391E+00 -.360E-03 -.369E-02 0.119E-02 -.328E+02 0.753E+02 -.608E+02 0.323E+02 -.748E+02 0.613E+02 0.424E+00 -.493E+00 -.391E+00 0.360E-03 -.369E-02 -.119E-02 -.755E-12 0.677E-14 -.222E-11 -.133E-12 0.953E-12 0.595E-12 0.202E-27 0.000E+00 0.000E+00 0.185E-13 -.373E-12 -.603E-12 0.378E-13 0.999E-13 -.286E-14 0.822E-12 0.363E-12 -.471E-14 0.292E-28 0.000E+00 0.000E+00 0.543E-14 -.509E-12 -.118E-12 -.641E-13 -.219E-13 -.409E-13 0.604E-13 -.342E-12 -.129E-12 0.000E+00 0.000E+00 0.000E+00 0.379E-12 -.587E-13 -.453E-12 -.450E-12 -.486E-12 0.179E-11 0.940E-12 0.327E-12 0.524E-12 -.303E-27 0.000E+00 0.808E-27 -.122E-12 0.557E-15 -.579E-12 -.241E+00 -.199E+01 -.416E+00 0.174E+00 0.210E+01 0.174E+00 0.262E-01 -.953E-01 0.268E+00 0.800E-04 -.114E-03 0.375E-04 0.241E+00 -.199E+01 0.416E+00 -.174E+00 0.210E+01 -.174E+00 -.262E-01 -.953E-01 -.268E+00 -.803E-04 -.114E-03 -.376E-04 0.241E+00 0.199E+01 0.416E+00 -.174E+00 -.210E+01 -.174E+00 -.262E-01 0.953E-01 -.268E+00 -.800E-04 0.114E-03 -.375E-04 -.241E+00 0.199E+01 -.416E+00 0.174E+00 -.210E+01 0.174E+00 0.262E-01 0.953E-01 0.268E+00 0.803E-04 0.114E-03 0.376E-04 -.475E+02 0.148E+01 -.594E+01 0.463E+02 -.303E+01 0.642E+01 0.123E+01 0.158E+01 -.517E+00 0.149E-02 -.139E-02 -.143E-03 0.475E+02 0.148E+01 0.594E+01 -.463E+02 -.303E+01 -.642E+01 -.123E+01 0.158E+01 0.517E+00 -.149E-02 -.139E-02 0.143E-03 0.475E+02 -.148E+01 0.594E+01 -.463E+02 0.303E+01 -.642E+01 -.123E+01 -.158E+01 0.517E+00 -.149E-02 0.139E-02 0.143E-03 -.475E+02 -.148E+01 -.594E+01 0.463E+02 0.303E+01 0.642E+01 0.123E+01 -.158E+01 -.517E+00 0.149E-02 0.139E-02 -.143E-03 0.549E+02 -.254E+01 0.842E+01 -.575E+02 0.415E+01 -.870E+01 0.258E+01 -.166E+01 0.318E+00 -.348E-02 0.107E-02 -.137E-03 -.549E+02 -.254E+01 -.842E+01 0.575E+02 0.415E+01 0.870E+01 -.258E+01 -.166E+01 -.318E+00 0.348E-02 0.107E-02 0.137E-03 -.549E+02 0.254E+01 -.842E+01 0.575E+02 -.415E+01 0.870E+01 -.258E+01 0.166E+01 -.318E+00 0.348E-02 -.107E-02 0.137E-03 0.549E+02 0.254E+01 0.842E+01 -.575E+02 -.415E+01 -.870E+01 0.258E+01 0.166E+01 0.318E+00 -.348E-02 -.107E-02 -.137E-03 -.935E+00 0.537E-05 -.485E+02 0.595E+00 0.151E-10 0.487E+02 0.331E+00 0.000E+00 -.109E+00 0.541E-02 -.899E-06 0.529E-02 0.935E+00 -.537E-05 0.485E+02 -.595E+00 -.135E-10 -.487E+02 -.331E+00 0.000E+00 0.109E+00 -.541E-02 0.899E-06 -.529E-02 0.319E+02 -.330E-06 0.625E+02 -.325E+02 0.226E-11 -.630E+02 0.623E+00 0.000E+00 0.536E+00 0.297E-02 -.597E-06 0.767E-03 -.319E+02 0.330E-06 -.625E+02 0.325E+02 -.742E-12 0.630E+02 -.623E+00 0.000E+00 -.536E+00 -.297E-02 0.597E-06 -.767E-03 0.217E+02 -.792E+02 0.300E+02 -.221E+02 0.793E+02 -.304E+02 0.415E+00 -.916E-01 0.365E+00 0.173E-02 -.354E-03 -.446E-03 -.217E+02 -.792E+02 -.300E+02 0.221E+02 0.793E+02 0.304E+02 -.415E+00 -.916E-01 -.365E+00 -.173E-02 -.355E-03 0.446E-03 -.217E+02 0.792E+02 -.300E+02 0.221E+02 -.793E+02 0.304E+02 -.415E+00 0.916E-01 -.365E+00 -.173E-02 0.354E-03 0.446E-03 0.217E+02 0.792E+02 0.300E+02 -.221E+02 -.793E+02 -.304E+02 0.415E+00 0.916E-01 0.365E+00 0.173E-02 0.355E-03 -.446E-03 0.178E+02 -.228E+03 0.975E+02 -.269E+02 0.263E+03 -.117E+03 0.913E+01 -.359E+02 0.198E+02 0.125E-02 0.322E-02 -.137E-02 -.178E+02 -.228E+03 -.975E+02 0.269E+02 0.263E+03 0.117E+03 -.913E+01 -.359E+02 -.198E+02 -.125E-02 0.322E-02 0.137E-02 -.178E+02 0.228E+03 -.975E+02 0.269E+02 -.263E+03 0.117E+03 -.913E+01 0.359E+02 -.198E+02 -.125E-02 -.322E-02 0.137E-02 0.178E+02 0.228E+03 0.975E+02 -.269E+02 -.263E+03 -.117E+03 0.913E+01 0.359E+02 0.198E+02 0.125E-02 -.322E-02 -.137E-02 0.114E+02 0.221E+03 0.109E+03 -.188E+02 -.257E+03 -.131E+03 0.737E+01 0.363E+02 0.224E+02 0.857E-03 -.397E-02 -.112E-02 -.114E+02 0.221E+03 -.109E+03 0.188E+02 -.257E+03 0.131E+03 -.737E+01 0.363E+02 -.224E+02 -.858E-03 -.397E-02 0.112E-02 -.114E+02 -.221E+03 -.109E+03 0.188E+02 0.257E+03 0.131E+03 -.737E+01 -.363E+02 -.224E+02 -.857E-03 0.397E-02 0.112E-02 0.114E+02 -.221E+03 0.109E+03 -.188E+02 0.257E+03 -.131E+03 0.737E+01 -.363E+02 0.224E+02 0.858E-03 0.397E-02 -.112E-02 0.456E+02 0.975E+01 -.226E+03 -.608E+02 -.114E+02 0.267E+03 0.153E+02 0.161E+01 -.411E+02 0.429E-03 -.937E-03 0.326E-02 -.456E+02 0.975E+01 0.226E+03 0.608E+02 -.114E+02 -.267E+03 -.153E+02 0.161E+01 0.411E+02 -.430E-03 -.938E-03 -.326E-02 -.456E+02 -.975E+01 0.226E+03 0.608E+02 0.114E+02 -.267E+03 -.153E+02 -.161E+01 0.411E+02 -.429E-03 0.937E-03 -.326E-02 0.456E+02 -.975E+01 -.226E+03 -.608E+02 0.114E+02 0.267E+03 0.153E+02 -.161E+01 -.411E+02 0.430E-03 0.938E-03 0.326E-02 -.547E+01 -.200E+03 0.105E+03 -.272E+01 0.234E+03 -.123E+03 0.819E+01 -.346E+02 0.176E+02 0.731E-03 0.141E-02 0.115E-02 0.547E+01 -.200E+03 -.105E+03 0.272E+01 0.234E+03 0.123E+03 -.819E+01 -.346E+02 -.176E+02 -.730E-03 0.141E-02 -.115E-02 0.547E+01 0.200E+03 -.105E+03 0.272E+01 -.234E+03 0.123E+03 -.819E+01 0.346E+02 -.176E+02 -.731E-03 -.141E-02 -.115E-02 -.547E+01 0.200E+03 0.105E+03 -.272E+01 -.234E+03 -.123E+03 0.819E+01 0.346E+02 0.176E+02 0.730E-03 -.141E-02 0.115E-02 0.557E+01 0.191E+03 0.108E+03 -.166E+02 -.223E+03 -.125E+03 0.112E+02 0.314E+02 0.167E+02 0.144E-02 -.305E-02 -.164E-02 -.557E+01 0.191E+03 -.108E+03 0.166E+02 -.223E+03 0.125E+03 -.112E+02 0.314E+02 -.167E+02 -.144E-02 -.305E-02 0.164E-02 -.557E+01 -.191E+03 -.108E+03 0.166E+02 0.223E+03 0.125E+03 -.112E+02 -.314E+02 -.167E+02 -.144E-02 0.305E-02 0.164E-02 0.557E+01 -.191E+03 0.108E+03 -.166E+02 0.223E+03 -.125E+03 0.112E+02 -.314E+02 0.167E+02 0.144E-02 0.305E-02 -.164E-02 0.217E+02 -.126E+02 -.221E+03 -.347E+02 0.135E+02 0.260E+03 0.131E+02 -.862E+00 -.393E+02 0.198E-02 0.102E-02 0.400E-02 -.217E+02 -.126E+02 0.221E+03 0.347E+02 0.135E+02 -.260E+03 -.131E+02 -.862E+00 0.393E+02 -.198E-02 0.102E-02 -.400E-02 -.217E+02 0.126E+02 0.221E+03 0.347E+02 -.135E+02 -.260E+03 -.131E+02 0.862E+00 0.393E+02 -.198E-02 -.102E-02 -.400E-02 0.217E+02 0.126E+02 -.221E+03 -.347E+02 -.135E+02 0.260E+03 0.131E+02 0.862E+00 -.393E+02 0.198E-02 -.102E-02 0.400E-02 -.239E+03 -.485E+02 -.203E+02 0.279E+03 0.550E+02 0.260E+02 -.402E+02 -.657E+01 -.572E+01 0.538E-02 -.123E-02 0.714E-03 0.239E+03 -.485E+02 0.203E+02 -.279E+03 0.550E+02 -.260E+02 0.402E+02 -.657E+01 0.572E+01 -.538E-02 -.123E-02 -.714E-03 0.239E+03 0.485E+02 0.203E+02 -.279E+03 -.550E+02 -.260E+02 0.402E+02 0.657E+01 0.572E+01 -.538E-02 0.123E-02 -.714E-03 -.239E+03 0.485E+02 -.203E+02 0.279E+03 -.550E+02 0.260E+02 -.402E+02 0.657E+01 -.572E+01 0.538E-02 0.123E-02 0.714E-03 -.277E+03 0.243E+02 -.143E+01 0.324E+03 -.271E+02 0.242E+01 -.471E+02 0.276E+01 -.101E+01 0.446E-02 0.363E-03 0.473E-03 0.277E+03 0.243E+02 0.143E+01 -.324E+03 -.271E+02 -.242E+01 0.471E+02 0.276E+01 0.101E+01 -.446E-02 0.363E-03 -.473E-03 0.277E+03 -.243E+02 0.143E+01 -.324E+03 0.271E+02 -.242E+01 0.471E+02 -.276E+01 0.101E+01 -.446E-02 -.363E-03 -.473E-03 -.277E+03 -.243E+02 -.143E+01 0.324E+03 0.271E+02 0.242E+01 -.471E+02 -.276E+01 -.101E+01 0.446E-02 -.363E-03 0.473E-03 -.155E+02 0.219E-05 -.114E+03 0.107E+01 0.312E-11 0.818E+02 0.143E+02 0.000E+00 0.318E+02 0.302E-02 0.132E-06 0.493E-04 0.155E+02 -.219E-05 0.114E+03 -.107E+01 0.119E-11 -.818E+02 -.143E+02 0.000E+00 -.318E+02 -.302E-02 -.132E-06 -.493E-04 -.204E+01 0.670E-05 -.101E+03 -.234E+00 0.156E-11 0.674E+02 0.228E+01 0.000E+00 0.334E+02 0.287E-02 0.819E-07 0.117E-02 0.204E+01 -.670E-05 0.101E+03 0.234E+00 0.554E-11 -.674E+02 -.228E+01 0.000E+00 -.334E+02 -.287E-02 -.819E-07 -.117E-02 0.261E+02 0.508E+02 -.329E+01 -.306E+02 -.186E+02 -.537E+01 0.444E+01 -.322E+02 0.868E+01 -.495E-03 0.111E-02 -.106E-02 -.261E+02 0.508E+02 0.329E+01 0.306E+02 -.186E+02 0.537E+01 -.444E+01 -.322E+02 -.868E+01 0.495E-03 0.111E-02 0.106E-02 -.261E+02 -.508E+02 0.329E+01 0.306E+02 0.186E+02 0.537E+01 -.444E+01 0.322E+02 -.868E+01 0.495E-03 -.111E-02 0.106E-02 0.261E+02 -.508E+02 -.329E+01 -.306E+02 0.186E+02 -.537E+01 0.444E+01 0.322E+02 0.868E+01 -.495E-03 -.111E-02 -.106E-02 0.225E+02 -.115E+03 0.132E+03 -.609E+02 0.111E+03 -.143E+03 0.384E+02 0.399E+01 0.113E+02 0.143E-02 -.367E-02 -.640E-02 -.225E+02 -.115E+03 -.132E+03 0.609E+02 0.111E+03 0.143E+03 -.384E+02 0.399E+01 -.113E+02 -.143E-02 -.367E-02 0.640E-02 -.225E+02 0.115E+03 -.132E+03 0.609E+02 -.111E+03 0.143E+03 -.384E+02 -.399E+01 -.113E+02 -.143E-02 0.367E-02 0.640E-02 0.225E+02 0.115E+03 0.132E+03 -.609E+02 -.111E+03 -.143E+03 0.384E+02 -.399E+01 0.113E+02 0.143E-02 0.367E-02 -.640E-02 0.198E+02 0.928E+02 0.112E+03 -.558E+02 -.792E+02 -.115E+03 0.360E+02 -.136E+02 0.213E+01 0.428E-02 0.187E-02 -.239E-02 -.198E+02 0.928E+02 -.112E+03 0.558E+02 -.792E+02 0.115E+03 -.360E+02 -.136E+02 -.213E+01 -.428E-02 0.187E-02 0.239E-02 -.198E+02 -.928E+02 -.112E+03 0.558E+02 0.792E+02 0.115E+03 -.360E+02 0.136E+02 -.213E+01 -.428E-02 -.187E-02 0.239E-02 0.198E+02 -.928E+02 0.112E+03 -.558E+02 0.792E+02 -.115E+03 0.360E+02 0.136E+02 0.213E+01 0.428E-02 -.187E-02 -.239E-02 -.217E+02 0.283E+02 -.271E+02 0.436E+02 -.628E+01 0.401E+02 -.218E+02 -.221E+02 -.130E+02 0.190E-02 -.356E-03 0.223E-03 0.217E+02 0.283E+02 0.271E+02 -.436E+02 -.628E+01 -.401E+02 0.218E+02 -.221E+02 0.130E+02 -.190E-02 -.356E-03 -.222E-03 0.217E+02 -.283E+02 0.271E+02 -.436E+02 0.628E+01 -.401E+02 0.218E+02 0.221E+02 0.130E+02 -.190E-02 0.356E-03 -.223E-03 -.217E+02 -.283E+02 -.271E+02 0.436E+02 0.628E+01 0.401E+02 -.218E+02 0.221E+02 -.130E+02 0.190E-02 0.356E-03 0.222E-03 0.398E+02 -.381E-05 -.484E+02 -.686E+02 -.788E-11 0.258E+02 0.288E+02 0.000E+00 0.225E+02 0.269E-02 0.103E-06 -.318E-02 -.398E+02 0.381E-05 0.484E+02 0.686E+02 0.105E-10 -.258E+02 -.288E+02 0.000E+00 -.225E+02 -.269E-02 -.103E-06 0.318E-02 -.736E+02 0.119E-05 -.332E+02 0.816E+02 0.150E-11 0.345E+02 -.788E+01 0.000E+00 -.126E+01 0.490E-03 -.156E-07 0.156E-03 0.736E+02 -.119E-05 0.332E+02 -.816E+02 -.104E-11 -.345E+02 0.788E+01 0.000E+00 0.126E+01 -.490E-03 0.156E-07 -.156E-03 0.291E+02 0.664E-06 -.932E+02 -.329E+02 0.591E-12 0.101E+03 0.381E+01 0.000E+00 -.766E+01 0.404E-03 0.121E-06 0.505E-03 -.291E+02 -.664E-06 0.932E+02 0.329E+02 -.135E-12 -.101E+03 -.381E+01 0.000E+00 0.766E+01 -.404E-03 -.121E-06 -.505E-03 -.515E+02 -.679E-06 -.420E+02 0.581E+02 -.244E-12 0.452E+02 -.661E+01 0.000E+00 -.324E+01 0.147E-02 0.302E-08 0.529E-03 0.515E+02 0.679E-06 0.420E+02 -.581E+02 0.142E-11 -.452E+02 0.661E+01 0.000E+00 0.324E+01 -.147E-02 -.302E-08 -.529E-03 0.508E+02 0.255E-05 -.848E+02 -.563E+02 -.132E-12 0.912E+02 0.553E+01 0.000E+00 -.636E+01 -.360E-04 0.788E-07 0.146E-03 -.508E+02 -.255E-05 0.848E+02 0.563E+02 0.599E-12 -.912E+02 -.553E+01 0.000E+00 0.636E+01 0.360E-04 -.788E-07 -.146E-03 -.337E+02 0.289E+02 -.484E+02 0.380E+02 -.310E+02 0.536E+02 -.420E+01 0.205E+01 -.517E+01 -.871E-04 0.253E-03 -.237E-03 0.337E+02 0.289E+02 0.484E+02 -.380E+02 -.310E+02 -.536E+02 0.420E+01 0.205E+01 0.517E+01 0.872E-04 0.253E-03 0.237E-03 0.337E+02 -.289E+02 0.484E+02 -.380E+02 0.310E+02 -.536E+02 0.420E+01 -.205E+01 0.517E+01 0.871E-04 -.253E-03 0.237E-03 -.337E+02 -.289E+02 -.484E+02 0.380E+02 0.310E+02 0.536E+02 -.420E+01 -.205E+01 -.517E+01 -.872E-04 -.253E-03 -.237E-03 0.415E+02 0.632E+02 0.221E+02 -.458E+02 -.692E+02 -.243E+02 0.423E+01 0.593E+01 0.226E+01 0.298E-03 0.437E-03 -.153E-03 -.415E+02 0.632E+02 -.221E+02 0.458E+02 -.692E+02 0.243E+02 -.423E+01 0.593E+01 -.226E+01 -.298E-03 0.437E-03 0.153E-03 -.415E+02 -.632E+02 -.221E+02 0.458E+02 0.692E+02 0.243E+02 -.423E+01 -.593E+01 -.226E+01 -.298E-03 -.437E-03 0.153E-03 0.415E+02 -.632E+02 0.221E+02 -.458E+02 0.692E+02 -.243E+02 0.423E+01 -.593E+01 0.226E+01 0.298E-03 -.437E-03 -.153E-03 -.574E+02 -.166E+02 0.544E+02 0.638E+02 0.157E+02 -.591E+02 -.639E+01 0.914E+00 0.482E+01 -.180E-03 -.148E-03 0.341E-03 0.574E+02 -.166E+02 -.544E+02 -.638E+02 0.157E+02 0.591E+02 0.639E+01 0.914E+00 -.482E+01 0.180E-03 -.148E-03 -.341E-03 0.574E+02 0.166E+02 -.544E+02 -.638E+02 -.157E+02 0.591E+02 0.639E+01 -.914E+00 -.482E+01 0.180E-03 0.148E-03 -.341E-03 -.574E+02 0.166E+02 0.544E+02 0.638E+02 -.157E+02 -.591E+02 -.639E+01 -.914E+00 0.482E+01 -.180E-03 0.148E-03 0.341E-03 -.321E+02 -.460E+02 -.242E+02 0.347E+02 0.494E+02 0.307E+02 -.264E+01 -.345E+01 -.657E+01 0.437E-03 -.509E-03 -.351E-03 0.321E+02 -.460E+02 0.242E+02 -.347E+02 0.494E+02 -.307E+02 0.264E+01 -.345E+01 0.657E+01 -.437E-03 -.509E-03 0.351E-03 0.321E+02 0.460E+02 0.242E+02 -.347E+02 -.494E+02 -.307E+02 0.264E+01 0.345E+01 0.657E+01 -.437E-03 0.509E-03 0.351E-03 -.321E+02 0.460E+02 -.242E+02 0.347E+02 -.494E+02 0.307E+02 -.264E+01 0.345E+01 -.657E+01 0.437E-03 0.509E-03 -.351E-03 -.499E+02 0.288E+02 0.656E+02 0.552E+02 -.297E+02 -.720E+02 -.526E+01 0.900E+00 0.643E+01 0.337E-03 -.112E-03 -.602E-03 0.499E+02 0.288E+02 -.656E+02 -.552E+02 -.297E+02 0.720E+02 0.526E+01 0.900E+00 -.643E+01 -.337E-03 -.112E-03 0.601E-03 0.499E+02 -.288E+02 -.656E+02 -.552E+02 0.297E+02 0.720E+02 0.526E+01 -.900E+00 -.643E+01 -.337E-03 0.112E-03 0.602E-03 -.499E+02 -.288E+02 0.656E+02 0.552E+02 0.297E+02 -.720E+02 -.526E+01 -.900E+00 0.643E+01 0.337E-03 0.112E-03 -.601E-03 -.315E+02 0.477E+02 -.222E+02 0.343E+02 -.514E+02 0.284E+02 -.276E+01 0.378E+01 -.629E+01 0.263E-03 -.132E-03 0.363E-03 0.315E+02 0.477E+02 0.222E+02 -.343E+02 -.514E+02 -.284E+02 0.276E+01 0.378E+01 0.629E+01 -.263E-03 -.132E-03 -.363E-03 0.315E+02 -.477E+02 0.222E+02 -.343E+02 0.514E+02 -.284E+02 0.276E+01 -.378E+01 0.629E+01 -.263E-03 0.132E-03 -.363E-03 -.315E+02 -.477E+02 -.222E+02 0.343E+02 0.514E+02 0.284E+02 -.276E+01 -.378E+01 -.629E+01 0.263E-03 0.132E-03 0.363E-03 -.371E+01 0.798E+02 -.192E+00 0.442E+01 -.874E+02 -.660E+00 -.750E+00 0.764E+01 0.871E+00 0.303E-03 0.854E-04 0.404E-04 0.371E+01 0.798E+02 0.192E+00 -.442E+01 -.874E+02 0.660E+00 0.750E+00 0.764E+01 -.871E+00 -.303E-03 0.856E-04 -.404E-04 0.371E+01 -.798E+02 0.192E+00 -.442E+01 0.874E+02 0.660E+00 0.750E+00 -.764E+01 -.871E+00 -.303E-03 -.854E-04 -.404E-04 -.371E+01 -.798E+02 -.192E+00 0.442E+01 0.874E+02 -.660E+00 -.750E+00 -.764E+01 0.871E+00 0.303E-03 -.856E-04 0.404E-04 0.465E+02 -.119E+02 0.197E+02 -.534E+02 0.137E+02 -.233E+02 0.692E+01 -.186E+01 0.354E+01 0.491E-03 -.212E-03 0.562E-04 -.465E+02 -.119E+02 -.197E+02 0.534E+02 0.137E+02 0.233E+02 -.692E+01 -.186E+01 -.354E+01 -.491E-03 -.212E-03 -.561E-04 -.465E+02 0.119E+02 -.197E+02 0.534E+02 -.137E+02 0.233E+02 -.692E+01 0.186E+01 -.354E+01 -.491E-03 0.212E-03 -.562E-04 0.465E+02 0.119E+02 0.197E+02 -.534E+02 -.137E+02 -.233E+02 0.692E+01 0.186E+01 0.354E+01 0.491E-03 0.212E-03 0.561E-04 -.586E+02 0.465E-06 0.152E+02 0.657E+02 -.175E-11 -.177E+02 -.709E+01 0.000E+00 0.243E+01 -.424E-03 -.733E-08 0.365E-04 0.586E+02 -.465E-06 -.152E+02 -.657E+02 0.202E-11 0.177E+02 0.709E+01 0.000E+00 -.243E+01 0.424E-03 0.733E-08 -.365E-04 0.120E+02 -.941E-06 -.782E+02 -.122E+02 -.891E-12 0.863E+02 0.255E+00 0.000E+00 -.809E+01 0.622E-03 0.981E-07 -.757E-03 -.120E+02 0.941E-06 0.782E+02 0.122E+02 0.193E-11 -.863E+02 -.255E+00 0.000E+00 0.809E+01 -.622E-03 -.981E-07 0.757E-03 ----------------------------------------------------------------------------------------------- -.142E-09 -.403E-10 0.251E-09 -.554E-12 0.171E-12 -.639E-12 0.115E-13 0.124E-13 0.178E-14 0.343E-11 -.199E-10 -.958E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48245 0.00000 3.94411 -0.029113 0.000000 -0.043382 5.43454 0.00000 5.32640 0.029113 0.000000 0.043382 2.88782 0.00000 8.60970 0.001676 0.000000 0.050234 16.02917 0.00000 0.66081 -0.001676 0.000000 -0.050234 22.96043 4.89221 7.75647 -0.018073 0.033284 -0.018582 15.77937 4.89221 1.32591 0.018073 0.033284 0.018582 5.86796 3.05286 1.41998 0.018073 -0.033284 0.018582 13.04903 3.05286 7.85054 -0.018073 -0.033284 -0.018582 9.45850 0.00000 4.63526 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50279 3.97254 4.68229 0.000000 0.000000 -0.000000 14.41420 3.97254 4.58822 0.000000 0.000000 -0.000000 19.64758 4.01073 2.16783 -0.034736 -0.004399 0.027642 19.09221 4.01073 6.91455 0.034736 -0.004399 -0.027642 9.18081 3.93434 7.00861 0.034736 0.004399 -0.027642 9.73618 3.93434 2.26190 -0.034736 0.004399 0.027642 21.29056 5.25354 4.69278 -0.008095 0.015383 -0.015622 17.44923 5.25354 4.38960 0.008095 0.015383 0.015622 7.53783 2.69154 4.48367 0.008095 -0.015383 0.015622 11.37916 2.69154 4.78685 -0.008095 -0.015383 -0.015622 17.00390 2.73907 9.21617 -0.040297 -0.058719 0.004690 21.73590 2.73907 -0.13379 0.040297 -0.058719 -0.004690 11.82450 5.20600 -0.03973 0.040297 0.058719 -0.004690 7.09250 5.20600 9.31024 -0.040297 0.058719 0.004690 3.91976 0.00000 2.40611 -0.005717 0.000000 0.039960 14.99724 0.00000 6.86440 0.005717 0.000000 -0.039960 2.12424 0.00000 5.51678 0.021777 0.000000 0.014080 16.79276 0.00000 3.75373 -0.021777 0.000000 -0.014080 23.38427 6.16521 1.10699 -0.003649 -0.008482 0.005917 15.35552 6.16521 7.97539 0.003649 -0.008482 -0.005917 5.44412 1.77986 8.06946 0.003649 0.008482 -0.005917 13.47287 1.77986 1.20105 -0.003649 0.008482 0.005917 20.38661 3.87928 8.47700 -0.017271 -0.044807 0.052982 18.35319 3.87928 0.60537 0.017271 -0.044807 -0.052982 8.44179 4.06580 0.69944 0.017271 0.044807 -0.052982 10.47520 4.06580 8.57107 -0.017271 0.044807 0.052982 20.91486 4.14044 3.79240 -0.007133 -0.010630 0.020018 17.82494 4.14044 5.28998 0.007133 -0.010630 -0.020018 7.91354 3.80464 5.38404 0.007133 0.010630 -0.020018 11.00345 3.80464 3.88647 -0.007133 0.010630 0.020018 20.67173 5.07242 6.01763 -0.022885 -0.005807 0.005705 18.06806 5.07242 3.06475 0.022885 -0.005807 -0.005705 8.15666 2.87265 3.15882 0.022885 0.005807 -0.005705 10.76033 2.87265 6.11170 -0.022885 0.005807 0.005705 20.86059 6.55556 4.07939 -0.049596 0.013474 -0.024463 17.87921 6.55556 5.00299 0.049596 0.013474 0.024463 7.96780 1.38951 5.09706 0.049596 -0.013474 0.024463 10.94919 1.38951 4.17345 -0.049596 -0.013474 -0.024463 20.29038 1.45799 8.71961 0.052666 0.054700 0.036678 18.44941 1.45799 0.36277 -0.052666 0.054700 -0.036678 8.53801 6.48708 0.45683 -0.052666 -0.054700 -0.036678 10.37898 6.48708 8.81368 0.052666 -0.054700 0.036678 21.19719 2.92339 1.24157 0.023061 -0.005293 0.005289 17.54260 2.92339 7.84080 -0.023061 -0.005293 -0.005289 7.63120 5.02168 7.93487 -0.023061 0.005293 -0.005289 11.28579 5.02168 1.33564 0.023061 0.005293 0.005289 22.77425 5.33093 4.84435 -0.014828 -0.046973 -0.050630 15.96554 5.33093 4.23803 0.014828 -0.046973 0.050630 6.05414 2.61414 4.33210 0.014828 0.046973 0.050630 12.86285 2.61414 4.93841 -0.014828 0.046973 -0.050630 3.38148 2.65654 0.06964 -0.041388 -0.002109 0.013197 15.53551 2.65654 9.20087 0.041388 -0.002109 -0.013197 25.44691 5.28853 9.10681 0.041388 0.002109 -0.013197 13.29289 5.28853 -0.02443 -0.041388 0.002109 0.013197 0.81647 0.00000 1.88616 -0.077011 0.000000 -0.085445 18.10052 0.00000 7.38435 0.077011 0.000000 0.085445 9.98206 0.00000 6.59807 -0.012436 0.000000 0.021436 8.93493 0.00000 2.67244 0.012436 0.000000 -0.021436 3.57713 2.67971 5.99404 -0.021857 0.021502 -0.000284 15.33986 2.67971 3.27647 0.021857 0.021502 0.000284 25.25126 5.26536 3.18240 0.021857 -0.021502 0.000284 13.48853 5.26536 5.89998 -0.021857 -0.021502 -0.000284 20.38072 5.80242 1.42995 0.006728 0.007475 -0.046829 18.35907 5.80242 7.65243 -0.006728 0.007475 0.046829 8.44767 2.14265 7.74649 -0.006728 -0.007475 0.046829 10.46932 2.14265 1.52402 0.006728 -0.007475 -0.046829 19.67800 2.17554 6.13277 0.047664 0.010133 -0.039282 19.06179 2.17554 2.94961 -0.047664 0.010133 0.039282 9.15039 5.76953 3.04368 -0.047664 -0.010133 0.039282 9.76660 5.76953 6.22683 0.047664 -0.010133 -0.039282 3.59636 3.00227 3.11047 0.036607 -0.043853 0.016405 15.32063 3.00227 6.16004 -0.036607 -0.043853 -0.016405 25.23203 4.94280 6.06598 -0.036607 0.043853 -0.016405 13.50776 4.94280 3.01640 0.036607 0.043853 0.016405 12.22164 0.00000 7.95643 -0.066092 0.000000 -0.015931 6.69535 0.00000 1.31408 0.066092 0.000000 0.015931 1.78469 0.00000 2.05526 0.107354 0.000000 -0.003701 17.13230 0.00000 7.21525 -0.107354 0.000000 0.003701 0.39446 0.00000 2.75825 -0.058298 0.000000 0.174497 18.52253 0.00000 6.51226 0.058298 0.000000 -0.174497 10.87318 0.00000 7.04983 0.048555 0.000000 -0.073135 8.04381 0.00000 2.22068 -0.048555 0.000000 0.073135 9.34766 0.00000 7.33387 -0.008879 0.000000 -0.009103 9.56933 0.00000 1.93664 0.008879 0.000000 0.009103 4.17888 2.35894 6.73471 0.011353 0.005155 0.023180 14.73811 2.35894 2.53580 -0.011353 0.005155 -0.023180 24.64951 5.58613 2.44174 -0.011353 -0.005155 -0.023180 14.09029 5.58613 6.64064 0.011353 -0.005155 0.023180 3.04142 1.89380 5.71084 -0.012626 0.011895 0.027705 15.87557 1.89380 3.55967 0.012626 0.011895 -0.027705 25.78697 6.05128 3.46561 0.012626 -0.011895 -0.027705 12.95282 6.05128 5.61677 -0.012626 -0.011895 0.027705 21.17417 5.69257 0.85759 -0.003972 0.013637 0.068396 17.56563 5.69257 8.22479 0.003972 0.013637 -0.068396 7.65422 2.25250 8.31886 0.003972 -0.013637 -0.068396 11.26277 2.25250 0.95165 -0.003972 -0.013637 0.068396 20.73213 6.23106 2.24849 -0.044890 0.000831 -0.022217 18.00767 6.23106 6.83388 0.044890 0.000831 0.022217 8.09626 1.71401 6.92795 0.044890 -0.000831 0.022217 10.82073 1.71401 2.34256 -0.044890 -0.000831 -0.022217 20.30997 2.06684 5.39749 0.058273 0.020770 0.025822 18.42983 2.06684 3.68489 -0.058273 0.020770 -0.025822 8.51843 5.87824 3.77896 -0.058273 -0.020770 -0.025822 10.39857 5.87824 5.49155 0.058273 -0.020770 0.025822 20.04954 1.69570 6.91442 -0.002485 -0.024837 -0.036884 18.69025 1.69570 2.16796 0.002485 -0.024837 0.036884 8.77885 6.24937 2.26203 0.002485 0.024837 0.036884 10.13814 6.24937 7.00848 -0.002485 0.024837 -0.036884 3.68481 2.02311 2.99387 -0.008164 0.026459 0.030960 15.23218 2.02311 6.27665 0.008164 0.026459 -0.030960 25.14358 5.92196 6.18258 0.008164 -0.026459 -0.030960 13.59622 5.92196 2.89980 -0.008164 -0.026459 0.030960 22.56309 3.21843 2.48210 0.012092 0.006637 0.000323 16.17670 3.21843 6.60027 -0.012092 0.006637 -0.000323 6.26530 4.72664 6.69434 -0.012092 -0.006637 -0.000323 12.65169 4.72664 2.57617 0.012092 -0.006637 0.000323 13.16840 0.00000 7.66061 0.009152 0.000000 -0.024927 5.74859 0.00000 1.60990 -0.009152 0.000000 0.024927 12.21511 0.00000 8.93868 -0.015108 0.000000 -0.021400 6.70188 0.00000 0.33183 0.015108 0.000000 0.021400 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0180077505 eV energy without entropy= -689.0180077505 energy(sigma->0) = -689.01800775 d Force = 0.7117722E-02[ 0.606E-02, 0.818E-02] d Energy = 0.7354817E-02-0.237E-03 d Force = 0.4394501E+01[ 0.439E+01, 0.440E+01] d Ewald = 0.6999811E+01-0.261E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007355 1 .order -0.007396 -0.008486 -0.006307 (g-gl).g = 0.308E-01 g.g = 0.301E-01 gl.gl = 0.297E-01 g(Force) = 0.293E-01 g(Stress)= 0.772E-03 ortho =-0.116E-03 gamma = 1.03885 trial = 0.28347 opt step = 1.10390 (harmonic = 1.10390) maximal distance =0.02851395 next E = -689.027175 (d E = -0.01652) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2792883E-01 (-0.1457701E+01) number of electron 560.0000013 magnetization augmentation part 35.0734871 magnetization free energy = -0.676273085974E+03 energy without entropy= -0.676273085974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2493730E-01 (-0.3357053E-01) number of electron 560.0000013 magnetization augmentation part 35.1046689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9474 0.9474 free energy = -0.676298023274E+03 energy without entropy= -0.676298023274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1889940E-02 (-0.5652882E-03) number of electron 560.0000013 magnetization augmentation part 35.1089090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4057 1.0958 1.7155 free energy = -0.676296133333E+03 energy without entropy= -0.676296133333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3144307E-03 (-0.4125260E-03) number of electron 560.0000013 magnetization augmentation part 35.1047431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3509 2.0717 0.9905 0.9905 free energy = -0.676295818902E+03 energy without entropy= -0.676295818902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.6007648E-04 (-0.6310633E-04) number of electron 560.0000013 magnetization augmentation part 35.1035586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3448 2.2884 0.9065 1.0921 1.0921 free energy = -0.676295878979E+03 energy without entropy= -0.676295878979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1479663E-04 (-0.1272877E-04) number of electron 560.0000013 magnetization augmentation part 35.1037754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4046 2.3765 1.3927 0.9645 1.1446 1.1446 free energy = -0.676295893776E+03 energy without entropy= -0.676295893776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1821893E-05 (-0.1677711E-05) number of electron 560.0000013 magnetization augmentation part 35.1037754 magnetization free energy = -0.676295895597E+03 energy without entropy= -0.676295895597E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2940 2 -35.2940 3 -34.9716 4 -34.9716 5 -34.8357 6 -34.8357 7 -34.8357 8 -34.8357 9 -38.8547 10 -38.9461 11 -38.8383 12 -38.8383 13 -38.8489 14 -38.8489 15 -38.8489 16 -38.8489 17 -94.9773 18 -94.9773 19 -94.9773 20 -94.9773 21 -94.7588 22 -94.7588 23 -94.7588 24 -94.7588 25 -93.7321 26 -93.7321 27 -93.2122 28 -93.2122 29 -93.0477 30 -93.0477 31 -93.0477 32 -93.0477 33 -74.3362 34 -74.3362 35 -74.3362 36 -74.3362 37 -74.4956 38 -74.4956 39 -74.4956 40 -74.4956 41 -74.4547 42 -74.4547 43 -74.4547 44 -74.4547 45 -74.6447 46 -74.6447 47 -74.6447 48 -74.6447 49 -74.4991 50 -74.4991 51 -74.4991 52 -74.4991 53 -74.4105 54 -74.4105 55 -74.4105 56 -74.4105 57 -74.5784 58 -74.5784 59 -74.5784 60 -74.5784 61 -74.0982 62 -74.0982 63 -74.0982 64 -74.0982 65 -74.9649 66 -74.9649 67 -74.5474 68 -74.5474 69 -74.9088 70 -74.9088 71 -74.9088 72 -74.9088 73 -74.8487 74 -74.8487 75 -74.8487 76 -74.8487 77 -75.0986 78 -75.0986 79 -75.0986 80 -75.0986 81 -74.9521 82 -74.9521 83 -74.9521 84 -74.9521 85 -74.7939 86 -74.7939 87 -38.4897 88 -38.4897 89 -38.8315 90 -38.8315 91 -37.6932 92 -37.6932 93 -38.6280 94 -38.6280 95 -38.0339 96 -38.0340 97 -38.0339 98 -38.0340 99 -38.3997 100 -38.3996 101 -38.3997 102 -38.3996 103 -38.3207 104 -38.3207 105 -38.3207 106 -38.3207 107 -38.3910 108 -38.3909 109 -38.3910 110 -38.3909 111 -38.8531 112 -38.8531 113 -38.8531 114 -38.8531 115 -38.4728 116 -38.4728 117 -38.4728 118 -38.4728 119 -38.4498 120 -38.4497 121 -38.4498 122 -38.4497 123 -38.2887 124 -38.2887 125 -38.2887 126 -38.2887 127 -38.3257 128 -38.3257 129 -38.4001 130 -38.4001 E-fermi : -0.0417 XC(G=0): -8.6752 alpha+bet : -7.9233 Fermi energy: -0.0416574367 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0176 2.00000 2 -28.0176 2.00000 3 -27.7104 2.00000 4 -27.7103 2.00000 5 -27.5724 2.00000 6 -27.5724 2.00000 7 -27.5645 2.00000 8 -27.5644 2.00000 9 -23.4281 2.00000 10 -23.4176 2.00000 11 -23.3686 2.00000 12 -23.3643 2.00000 13 -23.1697 2.00000 14 -23.1645 2.00000 15 -23.1043 2.00000 16 -23.0997 2.00000 17 -19.8827 2.00000 18 -19.8433 2.00000 19 -19.8175 2.00000 20 -19.7819 2.00000 21 -19.7447 2.00000 22 -19.7235 2.00000 23 -19.7000 2.00000 24 -19.6947 2.00000 25 -19.6454 2.00000 26 -19.6370 2.00000 27 -19.6267 2.00000 28 -19.6025 2.00000 29 -19.6017 2.00000 30 -19.5997 2.00000 31 -19.5318 2.00000 32 -19.5255 2.00000 33 -19.5202 2.00000 34 -19.5197 2.00000 35 -19.4796 2.00000 36 -19.4727 2.00000 37 -19.2644 2.00000 38 -19.2200 2.00000 39 -19.1913 2.00000 40 -19.1862 2.00000 41 -19.1816 2.00000 42 -19.1680 2.00000 43 -19.1678 2.00000 44 -19.1545 2.00000 45 -19.1483 2.00000 46 -19.1170 2.00000 47 -19.1012 2.00000 48 -19.0592 2.00000 49 -19.0398 2.00000 50 -19.0308 2.00000 51 -19.0079 2.00000 52 -18.9886 2.00000 53 -18.9877 2.00000 54 -18.9844 2.00000 55 -18.9225 2.00000 56 -18.9180 2.00000 57 -18.9162 2.00000 58 -18.9121 2.00000 59 -18.8809 2.00000 60 -18.8469 2.00000 61 -18.8125 2.00000 62 -18.7770 2.00000 63 -13.4049 2.00000 64 -13.4033 2.00000 65 -12.8363 2.00000 66 -12.8295 2.00000 67 -12.7830 2.00000 68 -12.7797 2.00000 69 -12.6779 2.00000 70 -12.6735 2.00000 71 -11.5340 2.00000 72 -11.5337 2.00000 73 -11.5245 2.00000 74 -11.5227 2.00000 75 -11.4878 2.00000 76 -11.4878 2.00000 77 -11.2413 2.00000 78 -11.2399 2.00000 79 -11.2168 2.00000 80 -11.2115 2.00000 81 -11.2050 2.00000 82 -11.2045 2.00000 83 -11.1625 2.00000 84 -11.1537 2.00000 85 -11.1241 2.00000 86 -11.1182 2.00000 87 -11.0924 2.00000 88 -11.0882 2.00000 89 -11.0686 2.00000 90 -11.0635 2.00000 91 -11.0629 2.00000 92 -11.0596 2.00000 93 -11.0444 2.00000 94 -11.0435 2.00000 95 -9.4586 2.00000 96 -9.2890 2.00000 97 -9.2732 2.00000 98 -9.1391 2.00000 99 -9.0859 2.00000 100 -8.8968 2.00000 101 -8.8795 2.00000 102 -8.7255 2.00000 103 -7.9720 2.00000 104 -7.8017 2.00000 105 -7.7913 2.00000 106 -7.6594 2.00000 107 -7.6563 2.00000 108 -7.6215 2.00000 109 -7.6047 2.00000 110 -7.5773 2.00000 111 -7.5069 2.00000 112 -7.4929 2.00000 113 -7.4841 2.00000 114 -7.4735 2.00000 115 -7.4264 2.00000 116 -7.3812 2.00000 117 -7.3761 2.00000 118 -7.3549 2.00000 119 -7.3172 2.00000 120 -7.3044 2.00000 121 -7.3007 2.00000 122 -7.2797 2.00000 123 -7.1901 2.00000 124 -7.0669 2.00000 125 -7.0292 2.00000 126 -6.9828 2.00000 127 -6.9610 2.00000 128 -6.8703 2.00000 129 -6.7850 2.00000 130 -6.7676 2.00000 131 -6.6529 2.00000 132 -6.6492 2.00000 133 -6.6404 2.00000 134 -6.5976 2.00000 135 -6.5767 2.00000 136 -6.4671 2.00000 137 -6.4045 2.00000 138 -6.3921 2.00000 139 -6.3379 2.00000 140 -6.2569 2.00000 141 -6.2509 2.00000 142 -6.2298 2.00000 143 -6.0995 2.00000 144 -6.0894 2.00000 145 -5.9872 2.00000 146 -5.9787 2.00000 147 -5.7868 2.00000 148 -5.7450 2.00000 149 -5.3076 2.00000 150 -5.2774 2.00000 151 -5.0723 2.00000 152 -5.0274 2.00000 153 -4.9138 2.00000 154 -4.9032 2.00000 155 -4.8572 2.00000 156 -4.7990 2.00000 157 -4.7799 2.00000 158 -4.6502 2.00000 159 -4.5225 2.00000 160 -4.5172 2.00000 161 -4.5090 2.00000 162 -4.4572 2.00000 163 -4.3852 2.00000 164 -4.3649 2.00000 165 -4.3396 2.00000 166 -4.2948 2.00000 167 -4.1908 2.00000 168 -4.1821 2.00000 169 -3.7591 2.00000 170 -3.7437 2.00000 171 -3.7256 2.00000 172 -3.6457 2.00000 173 -3.6278 2.00000 174 -3.6091 2.00000 175 -3.5436 2.00000 176 -3.5089 2.00000 177 -3.4685 2.00000 178 -3.4414 2.00000 179 -3.4137 2.00000 180 -3.3338 2.00000 181 -3.2965 2.00000 182 -3.2837 2.00000 183 -3.2799 2.00000 184 -3.2579 2.00000 185 -3.1984 2.00000 186 -3.1898 2.00000 187 -3.1606 2.00000 188 -3.1425 2.00000 189 -3.1348 2.00000 190 -3.0977 2.00000 191 -3.0414 2.00000 192 -3.0024 2.00000 193 -2.9739 2.00000 194 -2.9367 2.00000 195 -2.9253 2.00000 196 -2.8685 2.00000 197 -2.8482 2.00000 198 -2.8412 2.00000 199 -2.8287 2.00000 200 -2.7831 2.00000 201 -2.7816 2.00000 202 -2.6866 2.00000 203 -2.6361 2.00000 204 -2.6238 2.00000 205 -2.5933 2.00000 206 -2.5771 2.00000 207 -2.5530 2.00000 208 -2.5243 2.00000 209 -2.4260 2.00000 210 -2.4084 2.00000 211 -2.2949 2.00000 212 -2.2657 2.00000 213 -2.2310 2.00000 214 -2.2305 2.00000 215 -2.1692 2.00000 216 -2.1610 2.00000 217 -2.1586 2.00000 218 -2.1122 2.00000 219 -2.0676 2.00000 220 -2.0134 2.00000 221 -1.9607 2.00000 222 -1.9196 2.00000 223 -1.8997 2.00000 224 -1.8350 2.00000 225 -1.7573 2.00000 226 -1.7541 2.00000 227 -1.7265 2.00000 228 -1.6849 2.00000 229 -1.5615 2.00000 230 -1.5542 2.00000 231 -1.5208 2.00000 232 -1.5100 2.00000 233 -1.4831 2.00000 234 -1.4801 2.00000 235 -1.3644 2.00000 236 -1.3338 2.00000 237 -1.2805 2.00000 238 -1.2543 2.00000 239 -1.2048 2.00000 240 -1.1978 2.00000 241 -1.1834 2.00000 242 -1.1715 2.00000 243 -1.1553 2.00000 244 -1.1444 2.00000 245 -1.1295 2.00000 246 -1.0900 2.00000 247 -1.0768 2.00000 248 -1.0516 2.00000 249 -1.0442 2.00000 250 -1.0421 2.00000 251 -1.0211 2.00000 252 -0.9949 2.00000 253 -0.9555 2.00000 254 -0.9535 2.00000 255 -0.9455 2.00000 256 -0.9378 2.00000 257 -0.9174 2.00000 258 -0.9025 2.00000 259 -0.8917 2.00000 260 -0.8772 2.00000 261 -0.8680 2.00000 262 -0.8426 2.00000 263 -0.8200 2.00000 264 -0.8127 2.00000 265 -0.7849 2.00000 266 -0.7804 2.00000 267 -0.7580 2.00000 268 -0.7458 2.00000 269 -0.7428 2.00000 270 -0.7254 2.00000 271 -0.6743 2.00000 272 -0.6467 2.00000 273 -0.6426 2.00000 274 -0.6388 2.00000 275 -0.5971 2.00000 276 -0.5831 2.00000 277 -0.5808 2.00000 278 -0.5512 2.00000 279 -0.3099 2.00000 280 -0.3053 2.00000 281 4.6815 0.00000 282 5.8199 0.00000 283 6.0556 0.00000 284 6.3277 0.00000 285 6.4806 0.00000 286 6.6074 0.00000 287 6.6840 0.00000 288 6.6994 0.00000 289 6.8693 0.00000 290 6.9583 0.00000 291 7.0605 0.00000 292 7.0982 0.00000 293 7.1238 0.00000 294 7.2461 0.00000 295 7.2687 0.00000 296 7.3044 0.00000 297 7.3582 0.00000 298 7.4697 0.00000 299 7.5198 0.00000 300 7.6164 0.00000 301 7.6686 0.00000 302 7.6773 0.00000 303 7.7209 0.00000 304 7.7691 0.00000 305 7.7770 0.00000 306 7.8629 0.00000 307 7.8818 0.00000 308 7.9126 0.00000 309 7.9390 0.00000 310 7.9941 0.00000 311 8.0185 0.00000 312 8.0717 0.00000 313 8.0741 0.00000 314 8.1030 0.00000 315 8.1403 0.00000 316 8.1418 0.00000 317 8.1654 0.00000 318 8.1944 0.00000 319 8.1992 0.00000 320 8.2478 0.00000 321 8.2499 0.00000 322 8.3146 0.00000 323 8.3315 0.00000 324 8.4112 0.00000 325 8.4367 0.00000 326 8.4456 0.00000 327 8.4875 0.00000 328 8.5363 0.00000 329 8.5786 0.00000 330 8.6237 0.00000 331 8.6400 0.00000 332 8.6408 0.00000 333 8.6525 0.00000 334 8.7150 0.00000 335 8.7278 0.00000 336 8.7558 0.00000 337 8.7954 0.00000 338 8.8258 0.00000 339 8.8771 0.00000 340 8.8801 0.00000 341 8.8874 0.00000 342 8.9368 0.00000 343 8.9617 0.00000 344 8.9954 0.00000 345 9.0112 0.00000 346 9.0473 0.00000 347 9.0929 0.00000 348 9.1203 0.00000 349 9.1319 0.00000 350 9.1650 0.00000 351 9.2118 0.00000 352 9.2771 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0176 2.00000 2 -28.0176 2.00000 3 -27.7103 2.00000 4 -27.7103 2.00000 5 -27.5724 2.00000 6 -27.5724 2.00000 7 -27.5645 2.00000 8 -27.5645 2.00000 9 -23.4273 2.00000 10 -23.4184 2.00000 11 -23.3695 2.00000 12 -23.3635 2.00000 13 -23.1702 2.00000 14 -23.1639 2.00000 15 -23.1037 2.00000 16 -23.1003 2.00000 17 -19.8826 2.00000 18 -19.8424 2.00000 19 -19.8177 2.00000 20 -19.7842 2.00000 21 -19.7368 2.00000 22 -19.7308 2.00000 23 -19.7030 2.00000 24 -19.6872 2.00000 25 -19.6466 2.00000 26 -19.6421 2.00000 27 -19.6271 2.00000 28 -19.6128 2.00000 29 -19.6011 2.00000 30 -19.5872 2.00000 31 -19.5314 2.00000 32 -19.5257 2.00000 33 -19.5204 2.00000 34 -19.5199 2.00000 35 -19.4762 2.00000 36 -19.4757 2.00000 37 -19.2619 2.00000 38 -19.2240 2.00000 39 -19.1909 2.00000 40 -19.1867 2.00000 41 -19.1813 2.00000 42 -19.1724 2.00000 43 -19.1657 2.00000 44 -19.1584 2.00000 45 -19.1500 2.00000 46 -19.1133 2.00000 47 -19.0909 2.00000 48 -19.0548 2.00000 49 -19.0489 2.00000 50 -19.0299 2.00000 51 -19.0093 2.00000 52 -18.9896 2.00000 53 -18.9881 2.00000 54 -18.9835 2.00000 55 -18.9236 2.00000 56 -18.9170 2.00000 57 -18.9154 2.00000 58 -18.9125 2.00000 59 -18.8810 2.00000 60 -18.8467 2.00000 61 -18.8123 2.00000 62 -18.7773 2.00000 63 -13.4041 2.00000 64 -13.4041 2.00000 65 -12.8334 2.00000 66 -12.8327 2.00000 67 -12.7816 2.00000 68 -12.7809 2.00000 69 -12.6757 2.00000 70 -12.6753 2.00000 71 -11.5341 2.00000 72 -11.5338 2.00000 73 -11.5239 2.00000 74 -11.5232 2.00000 75 -11.4879 2.00000 76 -11.4877 2.00000 77 -11.2407 2.00000 78 -11.2406 2.00000 79 -11.2155 2.00000 80 -11.2150 2.00000 81 -11.2043 2.00000 82 -11.2038 2.00000 83 -11.1582 2.00000 84 -11.1581 2.00000 85 -11.1210 2.00000 86 -11.1210 2.00000 87 -11.0903 2.00000 88 -11.0902 2.00000 89 -11.0670 2.00000 90 -11.0667 2.00000 91 -11.0606 2.00000 92 -11.0605 2.00000 93 -11.0440 2.00000 94 -11.0440 2.00000 95 -9.4431 2.00000 96 -9.3365 2.00000 97 -9.2494 2.00000 98 -9.1394 2.00000 99 -9.0447 2.00000 100 -8.9664 2.00000 101 -8.8252 2.00000 102 -8.7451 2.00000 103 -7.9592 2.00000 104 -7.8329 2.00000 105 -7.7928 2.00000 106 -7.6536 2.00000 107 -7.6373 2.00000 108 -7.6163 2.00000 109 -7.5953 2.00000 110 -7.5946 2.00000 111 -7.5161 2.00000 112 -7.4981 2.00000 113 -7.4592 2.00000 114 -7.4494 2.00000 115 -7.4166 2.00000 116 -7.3976 2.00000 117 -7.3752 2.00000 118 -7.3689 2.00000 119 -7.3271 2.00000 120 -7.3233 2.00000 121 -7.2824 2.00000 122 -7.2682 2.00000 123 -7.1601 2.00000 124 -7.0808 2.00000 125 -7.0347 2.00000 126 -7.0171 2.00000 127 -6.9698 2.00000 128 -6.9184 2.00000 129 -6.7414 2.00000 130 -6.7312 2.00000 131 -6.6974 2.00000 132 -6.6513 2.00000 133 -6.6125 2.00000 134 -6.5996 2.00000 135 -6.5419 2.00000 136 -6.4622 2.00000 137 -6.4396 2.00000 138 -6.4111 2.00000 139 -6.3130 2.00000 140 -6.2614 2.00000 141 -6.2460 2.00000 142 -6.2407 2.00000 143 -6.0942 2.00000 144 -6.0923 2.00000 145 -5.9868 2.00000 146 -5.9764 2.00000 147 -5.7755 2.00000 148 -5.7561 2.00000 149 -5.2973 2.00000 150 -5.2860 2.00000 151 -5.0902 2.00000 152 -5.0230 2.00000 153 -4.9269 2.00000 154 -4.8736 2.00000 155 -4.8518 2.00000 156 -4.8023 2.00000 157 -4.7334 2.00000 158 -4.7040 2.00000 159 -4.5394 2.00000 160 -4.5210 2.00000 161 -4.4537 2.00000 162 -4.4454 2.00000 163 -4.3920 2.00000 164 -4.3840 2.00000 165 -4.3302 2.00000 166 -4.3235 2.00000 167 -4.1989 2.00000 168 -4.1807 2.00000 169 -3.7692 2.00000 170 -3.7607 2.00000 171 -3.7021 2.00000 172 -3.6480 2.00000 173 -3.6334 2.00000 174 -3.5750 2.00000 175 -3.5707 2.00000 176 -3.5104 2.00000 177 -3.4863 2.00000 178 -3.4514 2.00000 179 -3.3816 2.00000 180 -3.3673 2.00000 181 -3.3002 2.00000 182 -3.2794 2.00000 183 -3.2612 2.00000 184 -3.2373 2.00000 185 -3.1955 2.00000 186 -3.1794 2.00000 187 -3.1717 2.00000 188 -3.1508 2.00000 189 -3.1271 2.00000 190 -3.0979 2.00000 191 -3.0505 2.00000 192 -2.9764 2.00000 193 -2.9754 2.00000 194 -2.9279 2.00000 195 -2.9225 2.00000 196 -2.9006 2.00000 197 -2.8812 2.00000 198 -2.8626 2.00000 199 -2.8136 2.00000 200 -2.7772 2.00000 201 -2.7142 2.00000 202 -2.7094 2.00000 203 -2.6316 2.00000 204 -2.6149 2.00000 205 -2.5937 2.00000 206 -2.5842 2.00000 207 -2.5398 2.00000 208 -2.5263 2.00000 209 -2.4380 2.00000 210 -2.4042 2.00000 211 -2.2869 2.00000 212 -2.2845 2.00000 213 -2.2125 2.00000 214 -2.2088 2.00000 215 -2.1854 2.00000 216 -2.1687 2.00000 217 -2.1495 2.00000 218 -2.1174 2.00000 219 -2.0835 2.00000 220 -2.0463 2.00000 221 -1.9183 2.00000 222 -1.9068 2.00000 223 -1.9054 2.00000 224 -1.8469 2.00000 225 -1.7601 2.00000 226 -1.7596 2.00000 227 -1.7192 2.00000 228 -1.7058 2.00000 229 -1.5541 2.00000 230 -1.5534 2.00000 231 -1.5169 2.00000 232 -1.5093 2.00000 233 -1.4926 2.00000 234 -1.4487 2.00000 235 -1.3580 2.00000 236 -1.3530 2.00000 237 -1.2836 2.00000 238 -1.2378 2.00000 239 -1.2002 2.00000 240 -1.1967 2.00000 241 -1.1928 2.00000 242 -1.1644 2.00000 243 -1.1556 2.00000 244 -1.1366 2.00000 245 -1.1257 2.00000 246 -1.1027 2.00000 247 -1.0962 2.00000 248 -1.0789 2.00000 249 -1.0272 2.00000 250 -1.0224 2.00000 251 -1.0130 2.00000 252 -1.0018 2.00000 253 -0.9798 2.00000 254 -0.9754 2.00000 255 -0.9369 2.00000 256 -0.9327 2.00000 257 -0.9186 2.00000 258 -0.8939 2.00000 259 -0.8932 2.00000 260 -0.8705 2.00000 261 -0.8603 2.00000 262 -0.8306 2.00000 263 -0.8083 2.00000 264 -0.8026 2.00000 265 -0.7973 2.00000 266 -0.7839 2.00000 267 -0.7735 2.00000 268 -0.7478 2.00000 269 -0.7345 2.00000 270 -0.7304 2.00000 271 -0.7090 2.00000 272 -0.6518 2.00000 273 -0.6506 2.00000 274 -0.6286 2.00000 275 -0.5892 2.00000 276 -0.5769 2.00000 277 -0.5722 2.00000 278 -0.5414 2.00000 279 -0.3176 2.00000 280 -0.3122 2.00000 281 5.0591 0.00000 282 5.1836 0.00000 283 6.1369 0.00000 284 6.2266 0.00000 285 6.4975 0.00000 286 6.6638 0.00000 287 6.7041 0.00000 288 6.7233 0.00000 289 6.9252 0.00000 290 6.9833 0.00000 291 7.1527 0.00000 292 7.1890 0.00000 293 7.2765 0.00000 294 7.2782 0.00000 295 7.3033 0.00000 296 7.3168 0.00000 297 7.3877 0.00000 298 7.5137 0.00000 299 7.5394 0.00000 300 7.5859 0.00000 301 7.6257 0.00000 302 7.6475 0.00000 303 7.6995 0.00000 304 7.7439 0.00000 305 7.7551 0.00000 306 7.8187 0.00000 307 7.8883 0.00000 308 7.8981 0.00000 309 7.9072 0.00000 310 7.9423 0.00000 311 7.9637 0.00000 312 8.0048 0.00000 313 8.0468 0.00000 314 8.0798 0.00000 315 8.1101 0.00000 316 8.1310 0.00000 317 8.1480 0.00000 318 8.1840 0.00000 319 8.2266 0.00000 320 8.2478 0.00000 321 8.3082 0.00000 322 8.3551 0.00000 323 8.3648 0.00000 324 8.4206 0.00000 325 8.4288 0.00000 326 8.4850 0.00000 327 8.4924 0.00000 328 8.4953 0.00000 329 8.5384 0.00000 330 8.5541 0.00000 331 8.5898 0.00000 332 8.6236 0.00000 333 8.6452 0.00000 334 8.6706 0.00000 335 8.6963 0.00000 336 8.7391 0.00000 337 8.7780 0.00000 338 8.8424 0.00000 339 8.8639 0.00000 340 8.8732 0.00000 341 8.9396 0.00000 342 8.9493 0.00000 343 8.9701 0.00000 344 9.0057 0.00000 345 9.0083 0.00000 346 9.0576 0.00000 347 9.0929 0.00000 348 9.1421 0.00000 349 9.1737 0.00000 350 9.1792 0.00000 351 9.2245 0.00000 352 9.2288 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0176 2.00000 2 -28.0176 2.00000 3 -27.7104 2.00000 4 -27.7103 2.00000 5 -27.5724 2.00000 6 -27.5724 2.00000 7 -27.5646 2.00000 8 -27.5644 2.00000 9 -23.4265 2.00000 10 -23.4192 2.00000 11 -23.3704 2.00000 12 -23.3626 2.00000 13 -23.1708 2.00000 14 -23.1633 2.00000 15 -23.1032 2.00000 16 -23.1010 2.00000 17 -19.8831 2.00000 18 -19.8433 2.00000 19 -19.8174 2.00000 20 -19.7803 2.00000 21 -19.7324 2.00000 22 -19.7306 2.00000 23 -19.7091 2.00000 24 -19.6923 2.00000 25 -19.6499 2.00000 26 -19.6411 2.00000 27 -19.6258 2.00000 28 -19.6034 2.00000 29 -19.5986 2.00000 30 -19.5959 2.00000 31 -19.5301 2.00000 32 -19.5266 2.00000 33 -19.5204 2.00000 34 -19.5196 2.00000 35 -19.4769 2.00000 36 -19.4751 2.00000 37 -19.2586 2.00000 38 -19.2268 2.00000 39 -19.1980 2.00000 40 -19.1813 2.00000 41 -19.1811 2.00000 42 -19.1727 2.00000 43 -19.1711 2.00000 44 -19.1589 2.00000 45 -19.1511 2.00000 46 -19.1051 2.00000 47 -19.0836 2.00000 48 -19.0565 2.00000 49 -19.0515 2.00000 50 -19.0333 2.00000 51 -19.0109 2.00000 52 -18.9888 2.00000 53 -18.9874 2.00000 54 -18.9842 2.00000 55 -18.9246 2.00000 56 -18.9158 2.00000 57 -18.9154 2.00000 58 -18.9127 2.00000 59 -18.8810 2.00000 60 -18.8464 2.00000 61 -18.8120 2.00000 62 -18.7776 2.00000 63 -13.4048 2.00000 64 -13.4033 2.00000 65 -12.8365 2.00000 66 -12.8295 2.00000 67 -12.7823 2.00000 68 -12.7801 2.00000 69 -12.6781 2.00000 70 -12.6730 2.00000 71 -11.5345 2.00000 72 -11.5335 2.00000 73 -11.5237 2.00000 74 -11.5234 2.00000 75 -11.4879 2.00000 76 -11.4877 2.00000 77 -11.2412 2.00000 78 -11.2400 2.00000 79 -11.2163 2.00000 80 -11.2125 2.00000 81 -11.2055 2.00000 82 -11.2045 2.00000 83 -11.1631 2.00000 84 -11.1529 2.00000 85 -11.1235 2.00000 86 -11.1195 2.00000 87 -11.0927 2.00000 88 -11.0879 2.00000 89 -11.0690 2.00000 90 -11.0630 2.00000 91 -11.0625 2.00000 92 -11.0601 2.00000 93 -11.0443 2.00000 94 -11.0437 2.00000 95 -9.4635 2.00000 96 -9.2771 2.00000 97 -9.2574 2.00000 98 -9.1132 2.00000 99 -9.1091 2.00000 100 -8.9322 2.00000 101 -8.9138 2.00000 102 -8.6771 2.00000 103 -7.9641 2.00000 104 -7.8180 2.00000 105 -7.7993 2.00000 106 -7.6747 2.00000 107 -7.6453 2.00000 108 -7.6288 2.00000 109 -7.6106 2.00000 110 -7.5573 2.00000 111 -7.4995 2.00000 112 -7.4858 2.00000 113 -7.4647 2.00000 114 -7.4368 2.00000 115 -7.4253 2.00000 116 -7.4252 2.00000 117 -7.3721 2.00000 118 -7.3511 2.00000 119 -7.3268 2.00000 120 -7.3003 2.00000 121 -7.2944 2.00000 122 -7.2778 2.00000 123 -7.1952 2.00000 124 -7.0843 2.00000 125 -7.0161 2.00000 126 -6.9993 2.00000 127 -6.9708 2.00000 128 -6.8850 2.00000 129 -6.7988 2.00000 130 -6.7792 2.00000 131 -6.6467 2.00000 132 -6.6452 2.00000 133 -6.6041 2.00000 134 -6.5842 2.00000 135 -6.5491 2.00000 136 -6.4792 2.00000 137 -6.4410 2.00000 138 -6.4120 2.00000 139 -6.3232 2.00000 140 -6.2480 2.00000 141 -6.2421 2.00000 142 -6.2373 2.00000 143 -6.1050 2.00000 144 -6.0850 2.00000 145 -5.9984 2.00000 146 -5.9612 2.00000 147 -5.7685 2.00000 148 -5.7649 2.00000 149 -5.3288 2.00000 150 -5.2397 2.00000 151 -5.1070 2.00000 152 -5.0187 2.00000 153 -4.9334 2.00000 154 -4.9003 2.00000 155 -4.8230 2.00000 156 -4.7938 2.00000 157 -4.7454 2.00000 158 -4.6696 2.00000 159 -4.5812 2.00000 160 -4.5156 2.00000 161 -4.4879 2.00000 162 -4.3990 2.00000 163 -4.3805 2.00000 164 -4.3661 2.00000 165 -4.3532 2.00000 166 -4.3394 2.00000 167 -4.2039 2.00000 168 -4.1789 2.00000 169 -3.7861 2.00000 170 -3.7356 2.00000 171 -3.7249 2.00000 172 -3.6600 2.00000 173 -3.6142 2.00000 174 -3.6024 2.00000 175 -3.5178 2.00000 176 -3.5082 2.00000 177 -3.5017 2.00000 178 -3.4301 2.00000 179 -3.3875 2.00000 180 -3.3833 2.00000 181 -3.3255 2.00000 182 -3.2779 2.00000 183 -3.2609 2.00000 184 -3.2353 2.00000 185 -3.2203 2.00000 186 -3.1625 2.00000 187 -3.1565 2.00000 188 -3.1427 2.00000 189 -3.1216 2.00000 190 -3.0925 2.00000 191 -3.0489 2.00000 192 -3.0038 2.00000 193 -2.9649 2.00000 194 -2.9601 2.00000 195 -2.8950 2.00000 196 -2.8897 2.00000 197 -2.8729 2.00000 198 -2.8533 2.00000 199 -2.7951 2.00000 200 -2.7819 2.00000 201 -2.7271 2.00000 202 -2.6908 2.00000 203 -2.6260 2.00000 204 -2.6024 2.00000 205 -2.5922 2.00000 206 -2.5920 2.00000 207 -2.5850 2.00000 208 -2.5110 2.00000 209 -2.4495 2.00000 210 -2.3963 2.00000 211 -2.3095 2.00000 212 -2.2622 2.00000 213 -2.2081 2.00000 214 -2.2004 2.00000 215 -2.1953 2.00000 216 -2.1683 2.00000 217 -2.1652 2.00000 218 -2.1087 2.00000 219 -2.0520 2.00000 220 -2.0098 2.00000 221 -1.9718 2.00000 222 -1.9171 2.00000 223 -1.9085 2.00000 224 -1.8363 2.00000 225 -1.7698 2.00000 226 -1.7559 2.00000 227 -1.7505 2.00000 228 -1.6926 2.00000 229 -1.5572 2.00000 230 -1.5422 2.00000 231 -1.5138 2.00000 232 -1.5006 2.00000 233 -1.4948 2.00000 234 -1.4452 2.00000 235 -1.3575 2.00000 236 -1.3524 2.00000 237 -1.2922 2.00000 238 -1.2301 2.00000 239 -1.2247 2.00000 240 -1.2118 2.00000 241 -1.2094 2.00000 242 -1.1725 2.00000 243 -1.1477 2.00000 244 -1.1209 2.00000 245 -1.1108 2.00000 246 -1.1082 2.00000 247 -1.0569 2.00000 248 -1.0481 2.00000 249 -1.0444 2.00000 250 -1.0338 2.00000 251 -1.0282 2.00000 252 -1.0015 2.00000 253 -0.9904 2.00000 254 -0.9450 2.00000 255 -0.9340 2.00000 256 -0.9255 2.00000 257 -0.9149 2.00000 258 -0.9146 2.00000 259 -0.9114 2.00000 260 -0.8830 2.00000 261 -0.8568 2.00000 262 -0.8412 2.00000 263 -0.8195 2.00000 264 -0.8185 2.00000 265 -0.8153 2.00000 266 -0.7659 2.00000 267 -0.7512 2.00000 268 -0.7400 2.00000 269 -0.7398 2.00000 270 -0.7166 2.00000 271 -0.7042 2.00000 272 -0.6656 2.00000 273 -0.6430 2.00000 274 -0.6311 2.00000 275 -0.5910 2.00000 276 -0.5835 2.00000 277 -0.5777 2.00000 278 -0.5309 2.00000 279 -0.3156 2.00000 280 -0.3091 2.00000 281 5.2562 0.00000 282 5.4226 0.00000 283 5.4442 0.00000 284 6.0059 0.00000 285 6.6497 0.00000 286 6.6550 0.00000 287 6.8578 0.00000 288 6.9551 0.00000 289 7.0200 0.00000 290 7.0774 0.00000 291 7.0782 0.00000 292 7.1694 0.00000 293 7.2894 0.00000 294 7.3061 0.00000 295 7.3563 0.00000 296 7.3716 0.00000 297 7.3770 0.00000 298 7.4451 0.00000 299 7.4562 0.00000 300 7.5323 0.00000 301 7.5916 0.00000 302 7.7371 0.00000 303 7.7382 0.00000 304 7.8042 0.00000 305 7.8201 0.00000 306 7.8323 0.00000 307 7.8645 0.00000 308 7.8706 0.00000 309 7.9101 0.00000 310 7.9468 0.00000 311 7.9763 0.00000 312 7.9875 0.00000 313 8.0545 0.00000 314 8.0710 0.00000 315 8.0906 0.00000 316 8.1102 0.00000 317 8.1224 0.00000 318 8.1242 0.00000 319 8.1385 0.00000 320 8.2037 0.00000 321 8.2594 0.00000 322 8.3317 0.00000 323 8.3845 0.00000 324 8.4121 0.00000 325 8.4323 0.00000 326 8.4907 0.00000 327 8.4995 0.00000 328 8.5034 0.00000 329 8.5177 0.00000 330 8.5945 0.00000 331 8.6377 0.00000 332 8.6600 0.00000 333 8.6731 0.00000 334 8.6984 0.00000 335 8.7135 0.00000 336 8.7648 0.00000 337 8.7657 0.00000 338 8.7925 0.00000 339 8.8132 0.00000 340 8.8601 0.00000 341 8.8932 0.00000 342 8.8996 0.00000 343 8.9170 0.00000 344 8.9879 0.00000 345 9.0154 0.00000 346 9.0450 0.00000 347 9.1055 0.00000 348 9.1141 0.00000 349 9.1250 0.00000 350 9.1447 0.00000 351 9.1834 0.00000 352 9.2150 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0176 2.00000 2 -28.0176 2.00000 3 -27.7104 2.00000 4 -27.7103 2.00000 5 -27.5724 2.00000 6 -27.5723 2.00000 7 -27.5646 2.00000 8 -27.5644 2.00000 9 -23.4277 2.00000 10 -23.4172 2.00000 11 -23.3684 2.00000 12 -23.3641 2.00000 13 -23.1701 2.00000 14 -23.1649 2.00000 15 -23.1045 2.00000 16 -23.0999 2.00000 17 -19.8930 2.00000 18 -19.8401 2.00000 19 -19.8346 2.00000 20 -19.7577 2.00000 21 -19.7349 2.00000 22 -19.7227 2.00000 23 -19.7180 2.00000 24 -19.6841 2.00000 25 -19.6497 2.00000 26 -19.6393 2.00000 27 -19.6299 2.00000 28 -19.6129 2.00000 29 -19.6015 2.00000 30 -19.5760 2.00000 31 -19.5301 2.00000 32 -19.5235 2.00000 33 -19.5228 2.00000 34 -19.5197 2.00000 35 -19.4791 2.00000 36 -19.4750 2.00000 37 -19.2598 2.00000 38 -19.2189 2.00000 39 -19.1915 2.00000 40 -19.1860 2.00000 41 -19.1812 2.00000 42 -19.1683 2.00000 43 -19.1610 2.00000 44 -19.1561 2.00000 45 -19.1471 2.00000 46 -19.1167 2.00000 47 -19.0976 2.00000 48 -19.0686 2.00000 49 -19.0447 2.00000 50 -19.0295 2.00000 51 -19.0040 2.00000 52 -18.9912 2.00000 53 -18.9892 2.00000 54 -18.9877 2.00000 55 -18.9222 2.00000 56 -18.9175 2.00000 57 -18.9174 2.00000 58 -18.9166 2.00000 59 -18.8794 2.00000 60 -18.8448 2.00000 61 -18.8136 2.00000 62 -18.7782 2.00000 63 -13.4065 2.00000 64 -13.4061 2.00000 65 -12.8374 2.00000 66 -12.8311 2.00000 67 -12.7749 2.00000 68 -12.7745 2.00000 69 -12.6786 2.00000 70 -12.6722 2.00000 71 -11.5349 2.00000 72 -11.5342 2.00000 73 -11.5249 2.00000 74 -11.5230 2.00000 75 -11.4917 2.00000 76 -11.4911 2.00000 77 -11.2409 2.00000 78 -11.2397 2.00000 79 -11.2170 2.00000 80 -11.2116 2.00000 81 -11.2049 2.00000 82 -11.2042 2.00000 83 -11.1643 2.00000 84 -11.1545 2.00000 85 -11.1240 2.00000 86 -11.1181 2.00000 87 -11.0924 2.00000 88 -11.0877 2.00000 89 -11.0677 2.00000 90 -11.0631 2.00000 91 -11.0630 2.00000 92 -11.0608 2.00000 93 -11.0443 2.00000 94 -11.0428 2.00000 95 -9.3957 2.00000 96 -9.2116 2.00000 97 -9.1991 2.00000 98 -9.1902 2.00000 99 -9.0165 2.00000 100 -8.9902 2.00000 101 -8.9706 2.00000 102 -8.8160 2.00000 103 -7.9496 2.00000 104 -7.8921 2.00000 105 -7.8450 2.00000 106 -7.6541 2.00000 107 -7.6519 2.00000 108 -7.6486 2.00000 109 -7.5593 2.00000 110 -7.5451 2.00000 111 -7.5192 2.00000 112 -7.4842 2.00000 113 -7.4803 2.00000 114 -7.4553 2.00000 115 -7.4476 2.00000 116 -7.4129 2.00000 117 -7.3612 2.00000 118 -7.3594 2.00000 119 -7.3487 2.00000 120 -7.3030 2.00000 121 -7.2392 2.00000 122 -7.2345 2.00000 123 -7.1717 2.00000 124 -7.1142 2.00000 125 -7.0525 2.00000 126 -6.9342 2.00000 127 -6.9031 2.00000 128 -6.9027 2.00000 129 -6.7675 2.00000 130 -6.7307 2.00000 131 -6.7033 2.00000 132 -6.6513 2.00000 133 -6.5999 2.00000 134 -6.5717 2.00000 135 -6.5551 2.00000 136 -6.4656 2.00000 137 -6.3741 2.00000 138 -6.3680 2.00000 139 -6.3376 2.00000 140 -6.2907 2.00000 141 -6.2904 2.00000 142 -6.1804 2.00000 143 -6.1575 2.00000 144 -6.1347 2.00000 145 -5.9890 2.00000 146 -5.9679 2.00000 147 -5.7761 2.00000 148 -5.7405 2.00000 149 -5.3105 2.00000 150 -5.2495 2.00000 151 -5.0370 2.00000 152 -5.0364 2.00000 153 -4.9382 2.00000 154 -4.9079 2.00000 155 -4.8188 2.00000 156 -4.8148 2.00000 157 -4.7754 2.00000 158 -4.6457 2.00000 159 -4.5480 2.00000 160 -4.4996 2.00000 161 -4.4884 2.00000 162 -4.4390 2.00000 163 -4.4378 2.00000 164 -4.3781 2.00000 165 -4.3307 2.00000 166 -4.3255 2.00000 167 -4.2703 2.00000 168 -4.2423 2.00000 169 -3.7807 2.00000 170 -3.7448 2.00000 171 -3.7447 2.00000 172 -3.6055 2.00000 173 -3.6019 2.00000 174 -3.5549 2.00000 175 -3.4610 2.00000 176 -3.4062 2.00000 177 -3.3943 2.00000 178 -3.3722 2.00000 179 -3.3488 2.00000 180 -3.3319 2.00000 181 -3.3208 2.00000 182 -3.2515 2.00000 183 -3.2404 2.00000 184 -3.2369 2.00000 185 -3.1793 2.00000 186 -3.1791 2.00000 187 -3.1734 2.00000 188 -3.1320 2.00000 189 -3.1311 2.00000 190 -3.1074 2.00000 191 -3.0950 2.00000 192 -3.0778 2.00000 193 -3.0025 2.00000 194 -2.9921 2.00000 195 -2.9511 2.00000 196 -2.9253 2.00000 197 -2.8858 2.00000 198 -2.8675 2.00000 199 -2.8524 2.00000 200 -2.8016 2.00000 201 -2.7459 2.00000 202 -2.6678 2.00000 203 -2.6564 2.00000 204 -2.6510 2.00000 205 -2.6465 2.00000 206 -2.6393 2.00000 207 -2.5778 2.00000 208 -2.5561 2.00000 209 -2.4220 2.00000 210 -2.4115 2.00000 211 -2.2909 2.00000 212 -2.2429 2.00000 213 -2.2290 2.00000 214 -2.1952 2.00000 215 -2.1911 2.00000 216 -2.1616 2.00000 217 -2.1428 2.00000 218 -2.0701 2.00000 219 -1.9777 2.00000 220 -1.9681 2.00000 221 -1.9327 2.00000 222 -1.9075 2.00000 223 -1.9044 2.00000 224 -1.8645 2.00000 225 -1.7455 2.00000 226 -1.7336 2.00000 227 -1.7322 2.00000 228 -1.7283 2.00000 229 -1.5392 2.00000 230 -1.5371 2.00000 231 -1.5125 2.00000 232 -1.5089 2.00000 233 -1.5012 2.00000 234 -1.4587 2.00000 235 -1.3864 2.00000 236 -1.3670 2.00000 237 -1.2886 2.00000 238 -1.2538 2.00000 239 -1.2169 2.00000 240 -1.1924 2.00000 241 -1.1908 2.00000 242 -1.1536 2.00000 243 -1.1379 2.00000 244 -1.1288 2.00000 245 -1.1184 2.00000 246 -1.0900 2.00000 247 -1.0763 2.00000 248 -1.0674 2.00000 249 -1.0374 2.00000 250 -1.0347 2.00000 251 -1.0048 2.00000 252 -0.9967 2.00000 253 -0.9552 2.00000 254 -0.9430 2.00000 255 -0.9355 2.00000 256 -0.9259 2.00000 257 -0.9229 2.00000 258 -0.9229 2.00000 259 -0.9178 2.00000 260 -0.8967 2.00000 261 -0.8752 2.00000 262 -0.8678 2.00000 263 -0.8378 2.00000 264 -0.8274 2.00000 265 -0.8203 2.00000 266 -0.7850 2.00000 267 -0.7503 2.00000 268 -0.7339 2.00000 269 -0.7313 2.00000 270 -0.7265 2.00000 271 -0.7070 2.00000 272 -0.6647 2.00000 273 -0.6645 2.00000 274 -0.6408 2.00000 275 -0.6270 2.00000 276 -0.5876 2.00000 277 -0.5862 2.00000 278 -0.5477 2.00000 279 -0.3155 2.00000 280 -0.2946 2.00000 281 5.2941 0.00000 282 5.4549 0.00000 283 6.2537 0.00000 284 6.2647 0.00000 285 6.3931 0.00000 286 6.5047 0.00000 287 6.6647 0.00000 288 6.7968 0.00000 289 6.8260 0.00000 290 6.8579 0.00000 291 7.0116 0.00000 292 7.0630 0.00000 293 7.0747 0.00000 294 7.1725 0.00000 295 7.2650 0.00000 296 7.2836 0.00000 297 7.2923 0.00000 298 7.3659 0.00000 299 7.3867 0.00000 300 7.5554 0.00000 301 7.6222 0.00000 302 7.6282 0.00000 303 7.7194 0.00000 304 7.7610 0.00000 305 7.7703 0.00000 306 7.8096 0.00000 307 7.8729 0.00000 308 7.9220 0.00000 309 7.9997 0.00000 310 8.0059 0.00000 311 8.0160 0.00000 312 8.0539 0.00000 313 8.0590 0.00000 314 8.1119 0.00000 315 8.1154 0.00000 316 8.2078 0.00000 317 8.2150 0.00000 318 8.2517 0.00000 319 8.2812 0.00000 320 8.2868 0.00000 321 8.3365 0.00000 322 8.3507 0.00000 323 8.4096 0.00000 324 8.4388 0.00000 325 8.4612 0.00000 326 8.4656 0.00000 327 8.4848 0.00000 328 8.5709 0.00000 329 8.5817 0.00000 330 8.5973 0.00000 331 8.6514 0.00000 332 8.6814 0.00000 333 8.7474 0.00000 334 8.7599 0.00000 335 8.7798 0.00000 336 8.8041 0.00000 337 8.8212 0.00000 338 8.8695 0.00000 339 8.8696 0.00000 340 8.8713 0.00000 341 8.9012 0.00000 342 8.9125 0.00000 343 8.9326 0.00000 344 8.9546 0.00000 345 9.0439 0.00000 346 9.0515 0.00000 347 9.0844 0.00000 348 9.0854 0.00000 349 9.1131 0.00000 350 9.1195 0.00000 351 9.2024 0.00000 352 9.2203 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0176 2.00000 2 -28.0176 2.00000 3 -27.7103 2.00000 4 -27.7103 2.00000 5 -27.5724 2.00000 6 -27.5724 2.00000 7 -27.5645 2.00000 8 -27.5645 2.00000 9 -23.4269 2.00000 10 -23.4180 2.00000 11 -23.3693 2.00000 12 -23.3632 2.00000 13 -23.1707 2.00000 14 -23.1644 2.00000 15 -23.1039 2.00000 16 -23.1005 2.00000 17 -19.8927 2.00000 18 -19.8407 2.00000 19 -19.8347 2.00000 20 -19.7579 2.00000 21 -19.7327 2.00000 22 -19.7270 2.00000 23 -19.7114 2.00000 24 -19.6872 2.00000 25 -19.6483 2.00000 26 -19.6416 2.00000 27 -19.6362 2.00000 28 -19.6128 2.00000 29 -19.5951 2.00000 30 -19.5776 2.00000 31 -19.5312 2.00000 32 -19.5262 2.00000 33 -19.5214 2.00000 34 -19.5182 2.00000 35 -19.4772 2.00000 36 -19.4762 2.00000 37 -19.2566 2.00000 38 -19.2235 2.00000 39 -19.1912 2.00000 40 -19.1863 2.00000 41 -19.1812 2.00000 42 -19.1709 2.00000 43 -19.1621 2.00000 44 -19.1593 2.00000 45 -19.1475 2.00000 46 -19.1131 2.00000 47 -19.0884 2.00000 48 -19.0629 2.00000 49 -19.0538 2.00000 50 -19.0299 2.00000 51 -19.0080 2.00000 52 -18.9929 2.00000 53 -18.9871 2.00000 54 -18.9860 2.00000 55 -18.9237 2.00000 56 -18.9182 2.00000 57 -18.9174 2.00000 58 -18.9148 2.00000 59 -18.8793 2.00000 60 -18.8448 2.00000 61 -18.8133 2.00000 62 -18.7787 2.00000 63 -13.4064 2.00000 64 -13.4062 2.00000 65 -12.8344 2.00000 66 -12.8344 2.00000 67 -12.7750 2.00000 68 -12.7743 2.00000 69 -12.6753 2.00000 70 -12.6752 2.00000 71 -11.5348 2.00000 72 -11.5345 2.00000 73 -11.5243 2.00000 74 -11.5236 2.00000 75 -11.4915 2.00000 76 -11.4912 2.00000 77 -11.2404 2.00000 78 -11.2403 2.00000 79 -11.2156 2.00000 80 -11.2151 2.00000 81 -11.2042 2.00000 82 -11.2037 2.00000 83 -11.1596 2.00000 84 -11.1594 2.00000 85 -11.1210 2.00000 86 -11.1209 2.00000 87 -11.0900 2.00000 88 -11.0899 2.00000 89 -11.0662 2.00000 90 -11.0660 2.00000 91 -11.0613 2.00000 92 -11.0613 2.00000 93 -11.0436 2.00000 94 -11.0435 2.00000 95 -9.3983 2.00000 96 -9.2090 2.00000 97 -9.1940 2.00000 98 -9.1828 2.00000 99 -9.0162 2.00000 100 -9.0047 2.00000 101 -8.9732 2.00000 102 -8.8113 2.00000 103 -7.9499 2.00000 104 -7.8933 2.00000 105 -7.8411 2.00000 106 -7.6679 2.00000 107 -7.6575 2.00000 108 -7.6119 2.00000 109 -7.5848 2.00000 110 -7.5633 2.00000 111 -7.5337 2.00000 112 -7.4815 2.00000 113 -7.4708 2.00000 114 -7.4540 2.00000 115 -7.4203 2.00000 116 -7.3926 2.00000 117 -7.3808 2.00000 118 -7.3650 2.00000 119 -7.3346 2.00000 120 -7.2934 2.00000 121 -7.2430 2.00000 122 -7.2395 2.00000 123 -7.1739 2.00000 124 -7.1199 2.00000 125 -7.0582 2.00000 126 -6.9290 2.00000 127 -6.9103 2.00000 128 -6.8864 2.00000 129 -6.7526 2.00000 130 -6.7485 2.00000 131 -6.7206 2.00000 132 -6.6702 2.00000 133 -6.5939 2.00000 134 -6.5678 2.00000 135 -6.5523 2.00000 136 -6.4830 2.00000 137 -6.3581 2.00000 138 -6.3559 2.00000 139 -6.3197 2.00000 140 -6.3053 2.00000 141 -6.2819 2.00000 142 -6.1825 2.00000 143 -6.1559 2.00000 144 -6.1470 2.00000 145 -5.9806 2.00000 146 -5.9753 2.00000 147 -5.7643 2.00000 148 -5.7521 2.00000 149 -5.2890 2.00000 150 -5.2626 2.00000 151 -5.0582 2.00000 152 -5.0298 2.00000 153 -4.9238 2.00000 154 -4.8916 2.00000 155 -4.8639 2.00000 156 -4.8131 2.00000 157 -4.7158 2.00000 158 -4.7021 2.00000 159 -4.5175 2.00000 160 -4.4956 2.00000 161 -4.4873 2.00000 162 -4.4543 2.00000 163 -4.4111 2.00000 164 -4.3996 2.00000 165 -4.3531 2.00000 166 -4.3328 2.00000 167 -4.2639 2.00000 168 -4.2432 2.00000 169 -3.7964 2.00000 170 -3.7455 2.00000 171 -3.7240 2.00000 172 -3.6111 2.00000 173 -3.5885 2.00000 174 -3.5601 2.00000 175 -3.4673 2.00000 176 -3.4102 2.00000 177 -3.3845 2.00000 178 -3.3606 2.00000 179 -3.3449 2.00000 180 -3.3382 2.00000 181 -3.3294 2.00000 182 -3.2540 2.00000 183 -3.2467 2.00000 184 -3.2253 2.00000 185 -3.1936 2.00000 186 -3.1853 2.00000 187 -3.1791 2.00000 188 -3.1295 2.00000 189 -3.1173 2.00000 190 -3.1025 2.00000 191 -3.0914 2.00000 192 -3.0605 2.00000 193 -3.0250 2.00000 194 -2.9538 2.00000 195 -2.9421 2.00000 196 -2.9324 2.00000 197 -2.8922 2.00000 198 -2.8424 2.00000 199 -2.8289 2.00000 200 -2.8028 2.00000 201 -2.7497 2.00000 202 -2.7495 2.00000 203 -2.6755 2.00000 204 -2.6538 2.00000 205 -2.6249 2.00000 206 -2.6027 2.00000 207 -2.5850 2.00000 208 -2.5810 2.00000 209 -2.4197 2.00000 210 -2.3891 2.00000 211 -2.2768 2.00000 212 -2.2601 2.00000 213 -2.2080 2.00000 214 -2.2030 2.00000 215 -2.1934 2.00000 216 -2.1600 2.00000 217 -2.1504 2.00000 218 -2.0745 2.00000 219 -1.9848 2.00000 220 -1.9706 2.00000 221 -1.9332 2.00000 222 -1.9235 2.00000 223 -1.8910 2.00000 224 -1.8609 2.00000 225 -1.7516 2.00000 226 -1.7416 2.00000 227 -1.7380 2.00000 228 -1.7330 2.00000 229 -1.5384 2.00000 230 -1.5284 2.00000 231 -1.5207 2.00000 232 -1.5060 2.00000 233 -1.4719 2.00000 234 -1.4656 2.00000 235 -1.3917 2.00000 236 -1.3571 2.00000 237 -1.2828 2.00000 238 -1.2730 2.00000 239 -1.2102 2.00000 240 -1.1948 2.00000 241 -1.1758 2.00000 242 -1.1634 2.00000 243 -1.1415 2.00000 244 -1.1328 2.00000 245 -1.1166 2.00000 246 -1.1146 2.00000 247 -1.0751 2.00000 248 -1.0554 2.00000 249 -1.0318 2.00000 250 -1.0286 2.00000 251 -1.0039 2.00000 252 -0.9996 2.00000 253 -0.9714 2.00000 254 -0.9668 2.00000 255 -0.9578 2.00000 256 -0.9389 2.00000 257 -0.9112 2.00000 258 -0.9042 2.00000 259 -0.8981 2.00000 260 -0.8752 2.00000 261 -0.8611 2.00000 262 -0.8508 2.00000 263 -0.8189 2.00000 264 -0.8161 2.00000 265 -0.8086 2.00000 266 -0.7957 2.00000 267 -0.7810 2.00000 268 -0.7639 2.00000 269 -0.7294 2.00000 270 -0.7231 2.00000 271 -0.6942 2.00000 272 -0.6929 2.00000 273 -0.6571 2.00000 274 -0.6409 2.00000 275 -0.6400 2.00000 276 -0.5820 2.00000 277 -0.5800 2.00000 278 -0.5342 2.00000 279 -0.3136 2.00000 280 -0.3094 2.00000 281 5.4626 0.00000 282 5.6987 0.00000 283 5.8379 0.00000 284 5.9081 0.00000 285 6.4406 0.00000 286 6.4768 0.00000 287 6.6457 0.00000 288 6.8090 0.00000 289 6.8192 0.00000 290 6.9286 0.00000 291 7.0476 0.00000 292 7.0786 0.00000 293 7.2137 0.00000 294 7.2578 0.00000 295 7.2746 0.00000 296 7.3228 0.00000 297 7.3649 0.00000 298 7.4577 0.00000 299 7.5056 0.00000 300 7.5750 0.00000 301 7.5957 0.00000 302 7.6039 0.00000 303 7.6322 0.00000 304 7.7614 0.00000 305 7.8010 0.00000 306 7.8751 0.00000 307 7.8852 0.00000 308 7.9070 0.00000 309 7.9320 0.00000 310 7.9722 0.00000 311 8.0333 0.00000 312 8.0589 0.00000 313 8.0711 0.00000 314 8.0719 0.00000 315 8.1490 0.00000 316 8.1713 0.00000 317 8.1829 0.00000 318 8.1873 0.00000 319 8.2246 0.00000 320 8.2358 0.00000 321 8.3606 0.00000 322 8.3883 0.00000 323 8.4052 0.00000 324 8.4166 0.00000 325 8.4434 0.00000 326 8.4644 0.00000 327 8.5013 0.00000 328 8.5347 0.00000 329 8.5375 0.00000 330 8.5450 0.00000 331 8.6353 0.00000 332 8.6627 0.00000 333 8.6874 0.00000 334 8.7171 0.00000 335 8.7329 0.00000 336 8.7689 0.00000 337 8.7953 0.00000 338 8.8221 0.00000 339 8.8651 0.00000 340 8.8948 0.00000 341 8.8988 0.00000 342 8.9800 0.00000 343 9.0400 0.00000 344 9.0455 0.00000 345 9.0573 0.00000 346 9.0797 0.00000 347 9.1248 0.00000 348 9.1402 0.00000 349 9.1450 0.00000 350 9.2124 0.00000 351 9.2200 0.00000 352 9.2273 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0176 2.00000 2 -28.0176 2.00000 3 -27.7104 2.00000 4 -27.7103 2.00000 5 -27.5724 2.00000 6 -27.5723 2.00000 7 -27.5646 2.00000 8 -27.5645 2.00000 9 -23.4261 2.00000 10 -23.4188 2.00000 11 -23.3703 2.00000 12 -23.3624 2.00000 13 -23.1713 2.00000 14 -23.1638 2.00000 15 -23.1034 2.00000 16 -23.1011 2.00000 17 -19.8931 2.00000 18 -19.8404 2.00000 19 -19.8351 2.00000 20 -19.7527 2.00000 21 -19.7342 2.00000 22 -19.7251 2.00000 23 -19.7164 2.00000 24 -19.6906 2.00000 25 -19.6522 2.00000 26 -19.6426 2.00000 27 -19.6196 2.00000 28 -19.6126 2.00000 29 -19.6036 2.00000 30 -19.5791 2.00000 31 -19.5314 2.00000 32 -19.5284 2.00000 33 -19.5202 2.00000 34 -19.5165 2.00000 35 -19.4776 2.00000 36 -19.4752 2.00000 37 -19.2531 2.00000 38 -19.2258 2.00000 39 -19.1987 2.00000 40 -19.1814 2.00000 41 -19.1805 2.00000 42 -19.1705 2.00000 43 -19.1699 2.00000 44 -19.1585 2.00000 45 -19.1477 2.00000 46 -19.1059 2.00000 47 -19.0816 2.00000 48 -19.0626 2.00000 49 -19.0586 2.00000 50 -19.0309 2.00000 51 -19.0062 2.00000 52 -18.9926 2.00000 53 -18.9890 2.00000 54 -18.9874 2.00000 55 -18.9245 2.00000 56 -18.9203 2.00000 57 -18.9152 2.00000 58 -18.9143 2.00000 59 -18.8792 2.00000 60 -18.8448 2.00000 61 -18.8130 2.00000 62 -18.7790 2.00000 63 -13.4068 2.00000 64 -13.4058 2.00000 65 -12.8370 2.00000 66 -12.8315 2.00000 67 -12.7758 2.00000 68 -12.7733 2.00000 69 -12.6785 2.00000 70 -12.6720 2.00000 71 -11.5347 2.00000 72 -11.5347 2.00000 73 -11.5256 2.00000 74 -11.5223 2.00000 75 -11.4915 2.00000 76 -11.4913 2.00000 77 -11.2410 2.00000 78 -11.2396 2.00000 79 -11.2167 2.00000 80 -11.2125 2.00000 81 -11.2051 2.00000 82 -11.2045 2.00000 83 -11.1649 2.00000 84 -11.1538 2.00000 85 -11.1234 2.00000 86 -11.1193 2.00000 87 -11.0928 2.00000 88 -11.0873 2.00000 89 -11.0678 2.00000 90 -11.0629 2.00000 91 -11.0627 2.00000 92 -11.0612 2.00000 93 -11.0443 2.00000 94 -11.0427 2.00000 95 -9.4006 2.00000 96 -9.2075 2.00000 97 -9.1910 2.00000 98 -9.1704 2.00000 99 -9.0272 2.00000 100 -9.0062 2.00000 101 -8.9796 2.00000 102 -8.8069 2.00000 103 -7.9514 2.00000 104 -7.8938 2.00000 105 -7.8389 2.00000 106 -7.6702 2.00000 107 -7.6465 2.00000 108 -7.6184 2.00000 109 -7.6058 2.00000 110 -7.5611 2.00000 111 -7.5282 2.00000 112 -7.4561 2.00000 113 -7.4560 2.00000 114 -7.4446 2.00000 115 -7.4405 2.00000 116 -7.4327 2.00000 117 -7.3581 2.00000 118 -7.3579 2.00000 119 -7.3316 2.00000 120 -7.2756 2.00000 121 -7.2664 2.00000 122 -7.2481 2.00000 123 -7.1653 2.00000 124 -7.1348 2.00000 125 -7.0504 2.00000 126 -6.9260 2.00000 127 -6.8911 2.00000 128 -6.8690 2.00000 129 -6.7798 2.00000 130 -6.7711 2.00000 131 -6.7158 2.00000 132 -6.6459 2.00000 133 -6.6262 2.00000 134 -6.6043 2.00000 135 -6.5275 2.00000 136 -6.4711 2.00000 137 -6.3562 2.00000 138 -6.3279 2.00000 139 -6.3168 2.00000 140 -6.3158 2.00000 141 -6.2831 2.00000 142 -6.1799 2.00000 143 -6.1793 2.00000 144 -6.1325 2.00000 145 -5.9952 2.00000 146 -5.9571 2.00000 147 -5.7648 2.00000 148 -5.7565 2.00000 149 -5.3142 2.00000 150 -5.2100 2.00000 151 -5.0818 2.00000 152 -5.0241 2.00000 153 -4.9112 2.00000 154 -4.8978 2.00000 155 -4.8947 2.00000 156 -4.7978 2.00000 157 -4.7668 2.00000 158 -4.6429 2.00000 159 -4.4996 2.00000 160 -4.4954 2.00000 161 -4.4912 2.00000 162 -4.4636 2.00000 163 -4.4321 2.00000 164 -4.3985 2.00000 165 -4.3552 2.00000 166 -4.3402 2.00000 167 -4.2596 2.00000 168 -4.2459 2.00000 169 -3.7893 2.00000 170 -3.7456 2.00000 171 -3.7434 2.00000 172 -3.6287 2.00000 173 -3.5570 2.00000 174 -3.5526 2.00000 175 -3.4550 2.00000 176 -3.3850 2.00000 177 -3.3839 2.00000 178 -3.3656 2.00000 179 -3.3647 2.00000 180 -3.3318 2.00000 181 -3.3143 2.00000 182 -3.2864 2.00000 183 -3.2607 2.00000 184 -3.2027 2.00000 185 -3.1899 2.00000 186 -3.1870 2.00000 187 -3.1655 2.00000 188 -3.1406 2.00000 189 -3.1042 2.00000 190 -3.1028 2.00000 191 -3.0790 2.00000 192 -3.0713 2.00000 193 -2.9990 2.00000 194 -2.9857 2.00000 195 -2.9586 2.00000 196 -2.9369 2.00000 197 -2.9059 2.00000 198 -2.8471 2.00000 199 -2.8161 2.00000 200 -2.7912 2.00000 201 -2.7519 2.00000 202 -2.7407 2.00000 203 -2.6682 2.00000 204 -2.6610 2.00000 205 -2.6265 2.00000 206 -2.5913 2.00000 207 -2.5843 2.00000 208 -2.5701 2.00000 209 -2.4534 2.00000 210 -2.3728 2.00000 211 -2.2775 2.00000 212 -2.2383 2.00000 213 -2.2367 2.00000 214 -2.2005 2.00000 215 -2.1696 2.00000 216 -2.1686 2.00000 217 -2.1617 2.00000 218 -2.0653 2.00000 219 -1.9805 2.00000 220 -1.9785 2.00000 221 -1.9353 2.00000 222 -1.9234 2.00000 223 -1.9050 2.00000 224 -1.8624 2.00000 225 -1.7729 2.00000 226 -1.7456 2.00000 227 -1.7358 2.00000 228 -1.7268 2.00000 229 -1.5339 2.00000 230 -1.5308 2.00000 231 -1.5205 2.00000 232 -1.5040 2.00000 233 -1.4678 2.00000 234 -1.4559 2.00000 235 -1.3801 2.00000 236 -1.3492 2.00000 237 -1.2874 2.00000 238 -1.2565 2.00000 239 -1.2417 2.00000 240 -1.2069 2.00000 241 -1.1857 2.00000 242 -1.1720 2.00000 243 -1.1470 2.00000 244 -1.1446 2.00000 245 -1.1296 2.00000 246 -1.1228 2.00000 247 -1.0542 2.00000 248 -1.0421 2.00000 249 -1.0417 2.00000 250 -1.0401 2.00000 251 -1.0131 2.00000 252 -0.9594 2.00000 253 -0.9509 2.00000 254 -0.9459 2.00000 255 -0.9420 2.00000 256 -0.9365 2.00000 257 -0.9132 2.00000 258 -0.9069 2.00000 259 -0.9006 2.00000 260 -0.8845 2.00000 261 -0.8602 2.00000 262 -0.8494 2.00000 263 -0.8419 2.00000 264 -0.8164 2.00000 265 -0.8070 2.00000 266 -0.7929 2.00000 267 -0.7638 2.00000 268 -0.7632 2.00000 269 -0.7402 2.00000 270 -0.7299 2.00000 271 -0.6994 2.00000 272 -0.6800 2.00000 273 -0.6607 2.00000 274 -0.6571 2.00000 275 -0.6343 2.00000 276 -0.6055 2.00000 277 -0.5698 2.00000 278 -0.5255 2.00000 279 -0.3156 2.00000 280 -0.3029 2.00000 281 5.5599 0.00000 282 5.6998 0.00000 283 6.0046 0.00000 284 6.0606 0.00000 285 6.1023 0.00000 286 6.1816 0.00000 287 6.4485 0.00000 288 6.6544 0.00000 289 6.9941 0.00000 290 7.0253 0.00000 291 7.1182 0.00000 292 7.1671 0.00000 293 7.2077 0.00000 294 7.3436 0.00000 295 7.3927 0.00000 296 7.3952 0.00000 297 7.4122 0.00000 298 7.4212 0.00000 299 7.4746 0.00000 300 7.5823 0.00000 301 7.5833 0.00000 302 7.6805 0.00000 303 7.7468 0.00000 304 7.7858 0.00000 305 7.7893 0.00000 306 7.8099 0.00000 307 7.8425 0.00000 308 7.8882 0.00000 309 7.9732 0.00000 310 7.9858 0.00000 311 8.0045 0.00000 312 8.0518 0.00000 313 8.0802 0.00000 314 8.1065 0.00000 315 8.1208 0.00000 316 8.1331 0.00000 317 8.2037 0.00000 318 8.2150 0.00000 319 8.2418 0.00000 320 8.2827 0.00000 321 8.2907 0.00000 322 8.3364 0.00000 323 8.3808 0.00000 324 8.4132 0.00000 325 8.4296 0.00000 326 8.4387 0.00000 327 8.4772 0.00000 328 8.4782 0.00000 329 8.5346 0.00000 330 8.5581 0.00000 331 8.5656 0.00000 332 8.6305 0.00000 333 8.6548 0.00000 334 8.7484 0.00000 335 8.7546 0.00000 336 8.7663 0.00000 337 8.7968 0.00000 338 8.8376 0.00000 339 8.8379 0.00000 340 8.8511 0.00000 341 8.9145 0.00000 342 8.9403 0.00000 343 8.9550 0.00000 344 9.0503 0.00000 345 9.0552 0.00000 346 9.1235 0.00000 347 9.1400 0.00000 348 9.1505 0.00000 349 9.2025 0.00000 350 9.2253 0.00000 351 9.2718 0.00000 352 9.2940 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.144 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.144 -2.156 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.733 -0.000 -0.000 -16.488 -0.000 -0.000 -0.000 -0.001 -0.000 -16.736 0.002 -0.000 -16.490 0.002 -0.002 -0.002 -0.000 0.002 -16.736 -0.000 0.002 -16.490 -0.000 -0.000 -16.488 -0.000 -0.000 -16.238 -0.000 -0.000 -0.000 -0.001 -0.000 -16.490 0.002 -0.000 -16.241 0.002 -0.002 -0.002 -0.000 0.002 -16.490 -0.000 0.002 -16.240 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.007 -0.032 0.000 0.007 0.032 0.000 0.000 0.001 -0.001 0.001 -0.006 0.220 0.000 0.045 0.024 0.000 -0.041 -0.007 0.000 0.000 -0.000 0.000 -0.001 0.000 0.000 3.428 0.000 0.000 -1.395 0.000 0.000 0.036 -0.000 0.000 0.000 0.000 -0.007 0.045 0.000 3.205 0.039 0.000 -1.211 -0.024 0.000 0.000 0.025 -0.014 -0.002 -0.032 0.024 0.000 0.039 3.280 0.000 -0.024 -1.273 0.000 0.000 -0.021 -0.010 -0.007 0.000 0.000 -1.395 0.000 0.000 1.375 0.000 0.000 -0.028 -0.001 0.000 0.000 0.000 0.007 -0.041 0.000 -1.211 -0.024 0.000 1.227 0.010 0.000 0.000 -0.021 0.015 0.002 0.032 -0.007 0.000 -0.024 -1.273 0.000 0.010 1.276 0.000 0.000 0.016 0.009 0.009 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.025 -0.021 0.000 -0.021 0.016 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.010 0.000 0.015 0.009 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.002 -0.007 0.000 0.002 0.009 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998315 Edisp (eV): -12.73106 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.28177 1161.28177 1161.28177 Ewald -5517.39250 -8414.58618 -7175.33703 -0.00000 0.00000 404.20147 Hartree 5754.96933 3852.69715 4370.87075 -0.00002 0.00002 267.11050 E(xc) -2509.70375 -2514.33771 -2510.24076 0.00015 0.00003 1.34352 Local -8533.58709 -3951.10889 -5472.33881 0.00177 -0.00002 -645.40307 n-local -688.14108 -697.38838 -687.01389 -0.01458 -0.00014 -1.88798 augment 157.54565 171.13759 154.99709 -0.00148 -0.00010 -0.70461 Kinetic 10188.35325 10407.33110 10169.26708 0.06151 0.00220 -25.13401 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.79542 -15.08236 -13.75548 -0.00000 0.00000 0.37972 ------------------------------------------------------------------------------------- Total -0.46984 -0.05591 -2.26928 0.00000 0.00000 -0.09446 in kB -0.50626 -0.06024 -2.44518 0.00000 0.00000 -0.10178 external pressure = -1.00 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.92 direct lattice vectors reciprocal lattice vectors 19.817761210 0.000000000 -0.179155824 0.050503295 -0.062973750 0.004812769 9.908880605 7.939816238 -0.089577912 0.000000000 0.125947499 0.000000000 -0.901305721 0.000000000 9.457945343 0.000956652 0.000000000 0.105822375 length of vectors 19.818570993 12.697819535 9.500793762 0.080866796 0.125947499 0.105826699 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.123E+03 -.226E-05 0.489E+02 0.122E+03 -.841E-11 -.491E+02 0.731E+00 0.000E+00 0.205E+00 0.161E-02 0.283E-06 0.122E-02 0.123E+03 0.226E-05 -.489E+02 -.122E+03 0.841E-11 0.491E+02 -.731E+00 0.000E+00 -.205E+00 -.161E-02 -.283E-06 -.122E-02 -.136E+03 -.335E-06 0.657E+02 0.136E+03 0.266E-10 -.655E+02 0.337E+00 0.000E+00 -.173E+00 0.449E-02 -.789E-06 0.356E-02 0.136E+03 0.335E-06 -.657E+02 -.136E+03 -.150E-10 0.655E+02 -.337E+00 0.000E+00 0.173E+00 -.449E-02 0.789E-06 -.356E-02 -.340E+02 -.753E+02 -.610E+02 0.335E+02 0.748E+02 0.614E+02 0.433E+00 0.509E+00 -.380E+00 0.331E-02 0.149E-02 0.125E-04 0.340E+02 -.753E+02 0.610E+02 -.335E+02 0.748E+02 -.614E+02 -.433E+00 0.509E+00 0.380E+00 -.331E-02 0.149E-02 -.132E-04 0.340E+02 0.753E+02 0.610E+02 -.335E+02 -.748E+02 -.614E+02 -.433E+00 -.509E+00 0.380E+00 -.331E-02 -.149E-02 -.125E-04 -.340E+02 0.753E+02 -.610E+02 0.335E+02 -.748E+02 0.614E+02 0.433E+00 -.509E+00 -.380E+00 0.331E-02 -.149E-02 0.132E-04 -.693E-12 -.185E-13 -.220E-11 0.673E-13 0.503E-13 -.438E-12 0.505E-28 0.000E+00 0.000E+00 0.297E-12 0.195E-13 -.206E-12 0.521E-13 0.792E-13 -.131E-13 0.189E-11 -.755E-11 -.270E-11 0.120E-27 0.000E+00 0.000E+00 0.666E-12 0.183E-12 0.536E-12 -.721E-13 -.274E-13 -.503E-13 -.960E-12 0.135E-11 -.214E-11 0.101E-26 0.000E+00 0.000E+00 -.573E-12 -.474E-14 0.449E-12 -.467E-12 -.430E-12 0.180E-11 -.940E-12 -.143E-11 -.222E-11 -.192E-26 0.000E+00 0.808E-27 -.756E-13 -.391E-13 -.234E-12 -.485E+00 -.158E+01 -.362E+00 0.401E+00 0.168E+01 0.134E+00 0.376E-01 -.751E-01 0.239E+00 -.351E-04 -.500E-03 0.418E-03 0.485E+00 -.158E+01 0.362E+00 -.401E+00 0.168E+01 -.134E+00 -.376E-01 -.751E-01 -.239E+00 0.349E-04 -.500E-03 -.418E-03 0.485E+00 0.158E+01 0.362E+00 -.401E+00 -.168E+01 -.134E+00 -.376E-01 0.751E-01 -.239E+00 0.351E-04 0.500E-03 -.418E-03 -.485E+00 0.158E+01 -.362E+00 0.401E+00 -.168E+01 0.134E+00 0.376E-01 0.751E-01 0.239E+00 -.349E-04 0.500E-03 0.418E-03 -.483E+02 0.169E+01 -.624E+01 0.470E+02 -.328E+01 0.670E+01 0.122E+01 0.156E+01 -.399E+00 0.295E-02 -.142E-02 0.544E-04 0.483E+02 0.169E+01 0.624E+01 -.470E+02 -.328E+01 -.670E+01 -.122E+01 0.156E+01 0.399E+00 -.295E-02 -.142E-02 -.545E-04 0.483E+02 -.169E+01 0.624E+01 -.470E+02 0.328E+01 -.670E+01 -.122E+01 -.156E+01 0.399E+00 -.295E-02 0.142E-02 -.544E-04 -.483E+02 -.169E+01 -.624E+01 0.470E+02 0.328E+01 0.670E+01 0.122E+01 -.156E+01 -.399E+00 0.295E-02 0.142E-02 0.545E-04 0.537E+02 -.154E+01 0.861E+01 -.564E+02 0.315E+01 -.888E+01 0.272E+01 -.170E+01 0.346E+00 -.483E-02 0.353E-03 -.495E-03 -.537E+02 -.154E+01 -.861E+01 0.564E+02 0.315E+01 0.888E+01 -.272E+01 -.170E+01 -.346E+00 0.483E-02 0.353E-03 0.495E-03 -.537E+02 0.154E+01 -.861E+01 0.564E+02 -.315E+01 0.888E+01 -.272E+01 0.170E+01 -.346E+00 0.483E-02 -.353E-03 0.495E-03 0.537E+02 0.154E+01 0.861E+01 -.564E+02 -.315E+01 -.888E+01 0.272E+01 0.170E+01 0.346E+00 -.483E-02 -.353E-03 -.495E-03 0.960E+00 0.645E-05 -.479E+02 -.130E+01 0.759E-11 0.481E+02 0.331E+00 0.542E-19 -.132E+00 0.702E-03 -.559E-06 -.508E-03 -.960E+00 -.645E-05 0.479E+02 0.130E+01 -.680E-11 -.481E+02 -.331E+00 -.542E-19 0.132E+00 -.702E-03 0.559E-06 0.508E-03 0.324E+02 0.500E-07 0.633E+02 -.330E+02 -.171E-11 -.638E+02 0.608E+00 0.000E+00 0.529E+00 0.164E-02 -.261E-06 -.138E-02 -.324E+02 -.500E-07 -.633E+02 0.330E+02 0.177E-11 0.638E+02 -.608E+00 0.000E+00 -.529E+00 -.164E-02 0.261E-06 0.138E-02 0.211E+02 -.788E+02 0.297E+02 -.215E+02 0.789E+02 -.301E+02 0.405E+00 -.925E-01 0.364E+00 0.342E-02 -.115E-02 -.602E-03 -.211E+02 -.788E+02 -.297E+02 0.215E+02 0.789E+02 0.301E+02 -.405E+00 -.925E-01 -.364E+00 -.342E-02 -.115E-02 0.602E-03 -.211E+02 0.788E+02 -.297E+02 0.215E+02 -.789E+02 0.301E+02 -.405E+00 0.925E-01 -.364E+00 -.342E-02 0.115E-02 0.602E-03 0.211E+02 0.788E+02 0.297E+02 -.215E+02 -.789E+02 -.301E+02 0.405E+00 0.925E-01 0.364E+00 0.342E-02 0.115E-02 -.602E-03 0.181E+02 -.226E+03 0.967E+02 -.274E+02 0.262E+03 -.116E+03 0.934E+01 -.360E+02 0.197E+02 0.353E-02 0.184E-03 0.342E-03 -.181E+02 -.226E+03 -.967E+02 0.274E+02 0.262E+03 0.116E+03 -.934E+01 -.360E+02 -.197E+02 -.353E-02 0.184E-03 -.342E-03 -.181E+02 0.226E+03 -.967E+02 0.274E+02 -.262E+03 0.116E+03 -.934E+01 0.360E+02 -.197E+02 -.353E-02 -.184E-03 -.342E-03 0.181E+02 0.226E+03 0.967E+02 -.274E+02 -.262E+03 -.116E+03 0.934E+01 0.360E+02 0.197E+02 0.353E-02 -.184E-03 0.342E-03 0.112E+02 0.221E+03 0.109E+03 -.185E+02 -.258E+03 -.131E+03 0.734E+01 0.363E+02 0.224E+02 0.243E-02 -.269E-02 0.511E-03 -.112E+02 0.221E+03 -.109E+03 0.185E+02 -.258E+03 0.131E+03 -.734E+01 0.363E+02 -.224E+02 -.243E-02 -.269E-02 -.511E-03 -.112E+02 -.221E+03 -.109E+03 0.185E+02 0.258E+03 0.131E+03 -.734E+01 -.363E+02 -.224E+02 -.243E-02 0.269E-02 -.511E-03 0.112E+02 -.221E+03 0.109E+03 -.185E+02 0.258E+03 -.131E+03 0.734E+01 -.363E+02 0.224E+02 0.243E-02 0.269E-02 0.511E-03 0.446E+02 0.981E+01 -.225E+03 -.597E+02 -.113E+02 0.266E+03 0.152E+02 0.147E+01 -.409E+02 0.276E-02 -.750E-03 0.131E-03 -.446E+02 0.981E+01 0.225E+03 0.597E+02 -.113E+02 -.266E+03 -.152E+02 0.147E+01 0.409E+02 -.276E-02 -.750E-03 -.132E-03 -.446E+02 -.981E+01 0.225E+03 0.597E+02 0.113E+02 -.266E+03 -.152E+02 -.147E+01 0.409E+02 -.276E-02 0.750E-03 -.131E-03 0.446E+02 -.981E+01 -.225E+03 -.597E+02 0.113E+02 0.266E+03 0.152E+02 -.147E+01 -.409E+02 0.276E-02 0.750E-03 0.132E-03 -.618E+01 -.199E+03 0.105E+03 -.218E+01 0.233E+03 -.123E+03 0.841E+01 -.345E+02 0.177E+02 0.242E-02 -.387E-03 0.182E-02 0.618E+01 -.199E+03 -.105E+03 0.218E+01 0.233E+03 0.123E+03 -.841E+01 -.345E+02 -.177E+02 -.242E-02 -.387E-03 -.182E-02 0.618E+01 0.199E+03 -.105E+03 0.218E+01 -.233E+03 0.123E+03 -.841E+01 0.345E+02 -.177E+02 -.242E-02 0.387E-03 -.182E-02 -.618E+01 0.199E+03 0.105E+03 -.218E+01 -.233E+03 -.123E+03 0.841E+01 0.345E+02 0.177E+02 0.242E-02 0.387E-03 0.182E-02 0.650E+01 0.191E+03 0.108E+03 -.174E+02 -.222E+03 -.124E+03 0.110E+02 0.314E+02 0.167E+02 0.379E-02 -.179E-03 -.127E-03 -.650E+01 0.191E+03 -.108E+03 0.174E+02 -.222E+03 0.124E+03 -.110E+02 0.314E+02 -.167E+02 -.379E-02 -.178E-03 0.127E-03 -.650E+01 -.191E+03 -.108E+03 0.174E+02 0.222E+03 0.124E+03 -.110E+02 -.314E+02 -.167E+02 -.379E-02 0.179E-03 0.127E-03 0.650E+01 -.191E+03 0.108E+03 -.174E+02 0.222E+03 -.124E+03 0.110E+02 -.314E+02 0.167E+02 0.379E-02 0.178E-03 -.127E-03 0.218E+02 -.107E+02 -.221E+03 -.348E+02 0.115E+02 0.260E+03 0.131E+02 -.819E+00 -.393E+02 0.435E-02 -.713E-03 0.146E-02 -.218E+02 -.107E+02 0.221E+03 0.348E+02 0.115E+02 -.260E+03 -.131E+02 -.819E+00 0.393E+02 -.435E-02 -.713E-03 -.146E-02 -.218E+02 0.107E+02 0.221E+03 0.348E+02 -.115E+02 -.260E+03 -.131E+02 0.819E+00 0.393E+02 -.435E-02 0.713E-03 -.146E-02 0.218E+02 0.107E+02 -.221E+03 -.348E+02 -.115E+02 0.260E+03 0.131E+02 0.819E+00 -.393E+02 0.435E-02 0.713E-03 0.146E-02 -.240E+03 -.479E+02 -.199E+02 0.280E+03 0.542E+02 0.256E+02 -.402E+02 -.631E+01 -.568E+01 0.201E-02 -.158E-02 -.263E-04 0.240E+03 -.479E+02 0.199E+02 -.280E+03 0.542E+02 -.256E+02 0.402E+02 -.631E+01 0.568E+01 -.201E-02 -.158E-02 0.262E-04 0.240E+03 0.479E+02 0.199E+02 -.280E+03 -.542E+02 -.256E+02 0.402E+02 0.631E+01 0.568E+01 -.201E-02 0.158E-02 0.263E-04 -.240E+03 0.479E+02 -.199E+02 0.280E+03 -.542E+02 0.256E+02 -.402E+02 0.631E+01 -.568E+01 0.201E-02 0.158E-02 -.262E-04 -.277E+03 0.244E+02 -.153E+01 0.324E+03 -.272E+02 0.240E+01 -.473E+02 0.284E+01 -.870E+00 0.386E-02 0.147E-03 0.480E-03 0.277E+03 0.244E+02 0.153E+01 -.324E+03 -.272E+02 -.240E+01 0.473E+02 0.284E+01 0.870E+00 -.386E-02 0.148E-03 -.480E-03 0.277E+03 -.244E+02 0.153E+01 -.324E+03 0.272E+02 -.240E+01 0.473E+02 -.284E+01 0.870E+00 -.386E-02 -.147E-03 -.480E-03 -.277E+03 -.244E+02 -.153E+01 0.324E+03 0.272E+02 0.240E+01 -.473E+02 -.284E+01 -.870E+00 0.386E-02 -.148E-03 0.480E-03 -.150E+02 0.221E-05 -.114E+03 0.683E+00 -.495E-12 0.823E+02 0.141E+02 0.000E+00 0.319E+02 0.504E-02 -.316E-06 0.119E-02 0.150E+02 -.221E-05 0.114E+03 -.683E+00 -.750E-11 -.823E+02 -.141E+02 0.000E+00 -.319E+02 -.504E-02 0.316E-06 -.119E-02 -.142E+01 0.738E-05 -.101E+03 -.107E+01 -.858E-11 0.675E+02 0.250E+01 -.271E-19 0.333E+02 0.370E-02 0.235E-06 0.592E-03 0.142E+01 -.738E-05 0.101E+03 0.107E+01 0.883E-11 -.675E+02 -.250E+01 0.271E-19 -.333E+02 -.370E-02 -.235E-06 -.592E-03 0.255E+02 0.509E+02 -.333E+01 -.297E+02 -.185E+02 -.508E+01 0.430E+01 -.323E+02 0.849E+01 -.189E-03 0.127E-02 -.349E-03 -.255E+02 0.509E+02 0.333E+01 0.297E+02 -.185E+02 0.508E+01 -.430E+01 -.323E+02 -.849E+01 0.189E-03 0.127E-02 0.349E-03 -.255E+02 -.509E+02 0.333E+01 0.297E+02 0.185E+02 0.508E+01 -.430E+01 0.323E+02 -.849E+01 0.189E-03 -.127E-02 0.349E-03 0.255E+02 -.509E+02 -.333E+01 -.297E+02 0.185E+02 -.508E+01 0.430E+01 0.323E+02 0.849E+01 -.189E-03 -.127E-02 -.349E-03 0.220E+02 -.114E+03 0.130E+03 -.604E+02 0.110E+03 -.142E+03 0.385E+02 0.415E+01 0.117E+02 0.196E-02 -.296E-02 -.264E-02 -.220E+02 -.114E+03 -.130E+03 0.604E+02 0.110E+03 0.142E+03 -.385E+02 0.415E+01 -.117E+02 -.196E-02 -.296E-02 0.264E-02 -.220E+02 0.114E+03 -.130E+03 0.604E+02 -.110E+03 0.142E+03 -.385E+02 -.415E+01 -.117E+02 -.196E-02 0.296E-02 0.264E-02 0.220E+02 0.114E+03 0.130E+03 -.604E+02 -.110E+03 -.142E+03 0.385E+02 -.415E+01 0.117E+02 0.196E-02 0.296E-02 -.264E-02 0.205E+02 0.945E+02 0.111E+03 -.564E+02 -.810E+02 -.113E+03 0.359E+02 -.135E+02 0.159E+01 0.505E-02 0.153E-02 -.241E-02 -.205E+02 0.945E+02 -.111E+03 0.564E+02 -.810E+02 0.113E+03 -.359E+02 -.135E+02 -.159E+01 -.505E-02 0.153E-02 0.241E-02 -.205E+02 -.945E+02 -.111E+03 0.564E+02 0.810E+02 0.113E+03 -.359E+02 0.135E+02 -.159E+01 -.505E-02 -.153E-02 0.241E-02 0.205E+02 -.945E+02 0.111E+03 -.564E+02 0.810E+02 -.113E+03 0.359E+02 0.135E+02 0.159E+01 0.505E-02 -.153E-02 -.241E-02 -.216E+02 0.289E+02 -.268E+02 0.436E+02 -.693E+01 0.398E+02 -.218E+02 -.220E+02 -.130E+02 0.215E-02 -.234E-03 -.235E-03 0.216E+02 0.289E+02 0.268E+02 -.436E+02 -.693E+01 -.398E+02 0.218E+02 -.220E+02 0.130E+02 -.215E-02 -.234E-03 0.236E-03 0.216E+02 -.289E+02 0.268E+02 -.436E+02 0.693E+01 -.398E+02 0.218E+02 0.220E+02 0.130E+02 -.215E-02 0.234E-03 0.235E-03 -.216E+02 -.289E+02 -.268E+02 0.436E+02 0.693E+01 0.398E+02 -.218E+02 0.220E+02 -.130E+02 0.215E-02 0.234E-03 -.236E-03 0.380E+02 -.161E-05 -.494E+02 -.667E+02 -.774E-11 0.270E+02 0.287E+02 0.000E+00 0.225E+02 0.342E-02 0.276E-06 -.272E-02 -.380E+02 0.161E-05 0.494E+02 0.667E+02 0.808E-11 -.270E+02 -.287E+02 0.000E+00 -.225E+02 -.342E-02 -.276E-06 0.272E-02 -.735E+02 0.397E-05 -.340E+02 0.816E+02 0.701E-12 0.354E+02 -.792E+01 0.000E+00 -.135E+01 0.921E-03 -.747E-07 0.275E-03 0.735E+02 -.397E-05 0.340E+02 -.816E+02 -.963E-12 -.354E+02 0.792E+01 0.000E+00 0.135E+01 -.921E-03 0.747E-07 -.275E-03 0.297E+02 0.378E-06 -.925E+02 -.334E+02 0.318E-13 0.100E+03 0.384E+01 0.000E+00 -.751E+01 0.484E-03 0.138E-07 0.468E-03 -.297E+02 -.378E-06 0.925E+02 0.334E+02 -.745E-12 -.100E+03 -.384E+01 0.000E+00 0.751E+01 -.484E-03 -.138E-07 -.468E-03 -.515E+02 -.547E-06 -.409E+02 0.580E+02 -.137E-11 0.440E+02 -.659E+01 0.000E+00 -.314E+01 0.158E-02 0.293E-07 0.332E-03 0.515E+02 0.547E-06 0.409E+02 -.580E+02 0.141E-11 -.440E+02 0.659E+01 0.000E+00 0.314E+01 -.158E-02 -.293E-07 -.332E-03 0.504E+02 0.276E-05 -.849E+02 -.558E+02 -.182E-11 0.913E+02 0.548E+01 0.000E+00 -.638E+01 0.161E-03 0.619E-07 -.566E-04 -.504E+02 -.276E-05 0.849E+02 0.558E+02 0.189E-11 -.913E+02 -.548E+01 0.000E+00 0.638E+01 -.161E-03 -.619E-07 0.566E-04 -.337E+02 0.291E+02 -.481E+02 0.379E+02 -.312E+02 0.533E+02 -.419E+01 0.207E+01 -.514E+01 -.334E-04 0.251E-03 -.456E-04 0.337E+02 0.291E+02 0.481E+02 -.379E+02 -.312E+02 -.533E+02 0.419E+01 0.207E+01 0.514E+01 0.335E-04 0.252E-03 0.455E-04 0.337E+02 -.291E+02 0.481E+02 -.379E+02 0.312E+02 -.533E+02 0.419E+01 -.207E+01 0.514E+01 0.334E-04 -.251E-03 0.456E-04 -.337E+02 -.291E+02 -.481E+02 0.379E+02 0.312E+02 0.533E+02 -.419E+01 -.207E+01 -.514E+01 -.335E-04 -.252E-03 -.455E-04 0.418E+02 0.634E+02 0.225E+02 -.462E+02 -.694E+02 -.247E+02 0.429E+01 0.597E+01 0.230E+01 0.263E-03 0.317E-03 -.133E-03 -.418E+02 0.634E+02 -.225E+02 0.462E+02 -.694E+02 0.247E+02 -.429E+01 0.597E+01 -.230E+01 -.263E-03 0.317E-03 0.133E-03 -.418E+02 -.634E+02 -.225E+02 0.462E+02 0.694E+02 0.247E+02 -.429E+01 -.597E+01 -.230E+01 -.263E-03 -.317E-03 0.133E-03 0.418E+02 -.634E+02 0.225E+02 -.462E+02 0.694E+02 -.247E+02 0.429E+01 -.597E+01 0.230E+01 0.263E-03 -.317E-03 -.133E-03 -.580E+02 -.165E+02 0.535E+02 0.645E+02 0.157E+02 -.582E+02 -.644E+01 0.908E+00 0.475E+01 0.806E-03 -.246E-03 0.584E-04 0.580E+02 -.165E+02 -.535E+02 -.645E+02 0.157E+02 0.582E+02 0.644E+01 0.908E+00 -.475E+01 -.806E-03 -.246E-03 -.583E-04 0.580E+02 0.165E+02 -.535E+02 -.645E+02 -.157E+02 0.582E+02 0.644E+01 -.908E+00 -.475E+01 -.806E-03 0.246E-03 -.584E-04 -.580E+02 0.165E+02 0.535E+02 0.645E+02 -.157E+02 -.582E+02 -.644E+01 -.908E+00 0.475E+01 0.806E-03 0.246E-03 0.583E-04 -.319E+02 -.461E+02 -.242E+02 0.344E+02 0.495E+02 0.307E+02 -.259E+01 -.345E+01 -.652E+01 0.701E-03 -.213E-03 0.337E-03 0.319E+02 -.461E+02 0.242E+02 -.344E+02 0.495E+02 -.307E+02 0.259E+01 -.345E+01 0.652E+01 -.702E-03 -.213E-03 -.337E-03 0.319E+02 0.461E+02 0.242E+02 -.344E+02 -.495E+02 -.307E+02 0.259E+01 0.345E+01 0.652E+01 -.701E-03 0.213E-03 -.337E-03 -.319E+02 0.461E+02 -.242E+02 0.344E+02 -.495E+02 0.307E+02 -.259E+01 0.345E+01 -.652E+01 0.702E-03 0.213E-03 0.337E-03 -.493E+02 0.290E+02 0.663E+02 0.546E+02 -.299E+02 -.728E+02 -.523E+01 0.887E+00 0.652E+01 0.308E-03 -.565E-04 -.180E-03 0.493E+02 0.290E+02 -.663E+02 -.546E+02 -.299E+02 0.728E+02 0.523E+01 0.887E+00 -.652E+01 -.308E-03 -.565E-04 0.180E-03 0.493E+02 -.290E+02 -.663E+02 -.546E+02 0.299E+02 0.728E+02 0.523E+01 -.887E+00 -.652E+01 -.308E-03 0.565E-04 0.180E-03 -.493E+02 -.290E+02 0.663E+02 0.546E+02 0.299E+02 -.728E+02 -.523E+01 -.887E+00 0.652E+01 0.308E-03 0.565E-04 -.180E-03 -.318E+02 0.477E+02 -.216E+02 0.346E+02 -.514E+02 0.277E+02 -.279E+01 0.375E+01 -.620E+01 0.389E-03 0.106E-03 -.231E-03 0.318E+02 0.477E+02 0.216E+02 -.346E+02 -.514E+02 -.277E+02 0.279E+01 0.375E+01 0.620E+01 -.389E-03 0.106E-03 0.231E-03 0.318E+02 -.477E+02 0.216E+02 -.346E+02 0.514E+02 -.277E+02 0.279E+01 -.375E+01 0.620E+01 -.389E-03 -.106E-03 0.231E-03 -.318E+02 -.477E+02 -.216E+02 0.346E+02 0.514E+02 0.277E+02 -.279E+01 -.375E+01 -.620E+01 0.389E-03 -.106E-03 -.231E-03 -.337E+01 0.798E+02 -.387E+00 0.406E+01 -.874E+02 -.439E+00 -.727E+00 0.764E+01 0.845E+00 0.247E-03 -.770E-05 -.103E-03 0.337E+01 0.798E+02 0.387E+00 -.406E+01 -.874E+02 0.439E+00 0.727E+00 0.764E+01 -.845E+00 -.247E-03 -.755E-05 0.103E-03 0.337E+01 -.798E+02 0.387E+00 -.406E+01 0.874E+02 0.439E+00 0.727E+00 -.764E+01 -.845E+00 -.247E-03 0.770E-05 0.103E-03 -.337E+01 -.798E+02 -.387E+00 0.406E+01 0.874E+02 -.439E+00 -.727E+00 -.764E+01 0.845E+00 0.247E-03 0.755E-05 -.103E-03 0.463E+02 -.120E+02 0.200E+02 -.533E+02 0.139E+02 -.236E+02 0.691E+01 -.187E+01 0.357E+01 0.749E-03 -.200E-03 0.161E-03 -.463E+02 -.120E+02 -.200E+02 0.533E+02 0.139E+02 0.236E+02 -.691E+01 -.187E+01 -.357E+01 -.749E-03 -.200E-03 -.161E-03 -.463E+02 0.120E+02 -.200E+02 0.533E+02 -.139E+02 0.236E+02 -.691E+01 0.187E+01 -.357E+01 -.749E-03 0.200E-03 -.161E-03 0.463E+02 0.120E+02 0.200E+02 -.533E+02 -.139E+02 -.236E+02 0.691E+01 0.187E+01 0.357E+01 0.749E-03 0.200E-03 0.161E-03 -.589E+02 0.253E-05 0.150E+02 0.660E+02 -.109E-11 -.175E+02 -.709E+01 0.000E+00 0.242E+01 -.962E-04 0.464E-07 0.554E-04 0.589E+02 -.253E-05 -.150E+02 -.660E+02 0.117E-11 0.175E+02 0.709E+01 0.000E+00 -.242E+01 0.962E-04 -.464E-07 -.554E-04 0.119E+02 -.910E-06 -.781E+02 -.122E+02 -.166E-11 0.861E+02 0.263E+00 0.424E-21 -.804E+01 0.771E-03 0.803E-07 -.647E-03 -.119E+02 0.910E-06 0.781E+02 0.122E+02 0.242E-12 -.861E+02 -.263E+00 -.424E-21 0.804E+01 -.771E-03 -.803E-07 0.647E-03 ----------------------------------------------------------------------------------------------- -.366E-10 -.513E-10 -.787E-10 -.178E-12 0.557E-12 -.512E-12 0.115E-13 0.711E-14 -.107E-13 0.196E-11 -.248E-11 0.667E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47567 0.00000 3.94682 -0.020481 -0.000000 -0.043254 5.44078 0.00000 5.33197 0.020481 -0.000000 0.043254 2.89509 0.00000 8.61673 -0.005103 -0.000000 0.045333 16.02136 0.00000 0.66205 0.005103 -0.000000 -0.045333 22.95489 4.89291 7.76478 -0.016840 0.031543 -0.021681 15.77933 4.89291 1.33485 0.016840 0.031543 0.021681 5.87045 3.04691 1.42443 0.016840 -0.031543 0.021681 13.04601 3.04691 7.85436 -0.016840 -0.031543 -0.021681 9.45823 0.00000 4.63939 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.50379 3.96991 4.68418 -0.000000 -0.000000 0.000000 14.41267 3.96991 4.59461 -0.000000 -0.000000 0.000000 19.64377 4.00682 2.17547 -0.040607 0.010709 0.014320 19.09045 4.00682 6.92416 0.040607 0.010709 -0.014320 9.18157 3.93300 7.01374 0.040607 -0.010709 -0.014320 9.73489 3.93300 2.26505 -0.040607 -0.010709 0.014320 21.28493 5.25083 4.69967 -0.054999 -0.046135 0.084509 17.44928 5.25083 4.39996 0.054999 -0.046135 -0.084509 7.54040 2.68899 4.48954 0.054999 0.046135 -0.084509 11.37605 2.68899 4.78925 -0.054999 0.046135 0.084509 17.00136 2.73828 9.22314 0.085885 -0.091328 0.044902 21.73286 2.73828 -0.12351 -0.085885 -0.091328 -0.044902 11.82398 5.20153 -0.03393 -0.085885 0.091328 -0.044902 7.09247 5.20153 9.31272 0.085885 0.091328 0.044902 3.92653 0.00000 2.41741 -0.008100 -0.000000 0.028943 14.98992 0.00000 6.86138 0.008100 -0.000000 -0.028943 2.12917 0.00000 5.52096 0.018438 -0.000000 0.015182 16.78729 0.00000 3.75783 -0.018438 -0.000000 -0.015182 23.37904 6.16171 1.11804 -0.008395 -0.011329 0.005632 15.35518 6.16171 7.98159 0.008395 -0.011329 -0.005632 5.44630 1.77810 8.07117 0.008395 0.011329 -0.005632 13.47016 1.77810 1.20762 -0.008395 0.011329 0.005632 20.38363 3.88005 8.48950 0.012711 -0.091024 0.067274 18.35059 3.88005 0.61013 -0.012711 -0.091024 -0.067274 8.44171 4.05976 0.69971 -0.012711 0.091024 -0.067274 10.47475 4.05976 8.57908 0.012711 0.091024 0.067274 20.90913 4.13746 3.79998 -0.019956 -0.018090 0.021865 17.82509 4.13746 5.29965 0.019956 -0.018090 -0.021865 7.91621 3.80236 5.38923 0.019956 0.018090 -0.021865 11.00025 3.80236 3.88956 -0.019956 0.018090 0.021865 20.66572 5.07194 6.02698 0.034623 -0.001947 -0.080269 18.06849 5.07194 3.07266 -0.034623 -0.001947 0.080269 8.15961 2.86788 3.16223 -0.034623 0.001947 0.080269 10.75684 2.86788 6.11655 0.034623 0.001947 -0.080269 20.85193 6.55150 4.08776 0.002106 0.021013 -0.044197 17.88229 6.55150 5.01188 -0.002106 0.021013 0.044197 7.97341 1.38831 5.10146 -0.002106 -0.021013 0.044197 10.94305 1.38831 4.17733 0.002106 -0.021013 -0.044197 20.29320 1.45489 8.72711 0.055757 0.127513 0.061979 18.44101 1.45489 0.37252 -0.055757 0.127513 -0.061979 8.53213 6.48493 0.46210 -0.055757 -0.127513 -0.061979 10.38432 6.48493 8.81669 0.055757 -0.127513 0.061979 21.19458 2.92109 1.25267 0.042552 -0.022039 -0.010881 17.53964 2.92109 7.84697 -0.042552 -0.022039 0.010881 7.63076 5.01872 7.93654 -0.042552 0.022039 0.010881 11.28570 5.01872 1.34225 0.042552 0.022039 -0.010881 22.76897 5.32287 4.84994 -0.034198 0.012805 -0.046790 15.96525 5.32287 4.24969 0.034198 0.012805 0.046790 6.05637 2.61695 4.33927 0.034198 -0.012805 0.046790 12.86008 2.61695 4.93952 -0.034198 -0.012805 -0.046790 3.38187 2.65460 0.06770 0.030384 0.020066 0.029107 15.53458 2.65460 9.21109 -0.030384 0.020066 -0.029107 25.44347 5.28522 9.12151 -0.030384 -0.020066 -0.029107 13.29075 5.28522 -0.02188 0.030384 -0.020066 0.029107 0.82061 0.00000 1.88692 -0.247375 -0.000000 0.079307 18.09585 0.00000 7.39187 0.247375 -0.000000 -0.079307 9.98212 0.00000 6.60622 0.001804 -0.000000 0.006967 8.93434 0.00000 2.67257 -0.001804 -0.000000 -0.006967 3.57658 2.67979 5.99731 0.056238 0.087124 0.051194 15.33988 2.67979 3.28148 -0.056238 0.087124 -0.051194 25.24876 5.26003 3.19190 -0.056238 -0.087124 -0.051194 13.48546 5.26003 5.90773 0.056238 -0.087124 0.051194 20.37388 5.79795 1.43003 0.068382 0.065077 0.064772 18.36034 5.79795 7.66960 -0.068382 0.065077 -0.064772 8.45146 2.14187 7.75918 -0.068382 -0.065077 -0.064772 10.46500 2.14187 1.51961 0.068382 -0.065077 0.064772 19.68854 2.17986 6.14275 0.033577 -0.053910 0.099953 19.04567 2.17986 2.95688 -0.033577 -0.053910 -0.099953 9.13679 5.75996 3.04646 -0.033577 0.053910 -0.099953 9.77966 5.75996 6.23233 0.033577 0.053910 0.099953 3.59791 3.00172 3.11181 0.050412 -0.060052 0.018926 15.31854 3.00172 6.16698 -0.050412 -0.060052 -0.018926 25.22742 4.93810 6.07740 -0.050412 0.060052 -0.018926 13.50679 4.93810 3.02223 0.050412 0.060052 0.018926 12.21685 0.00000 7.95569 -0.047551 -0.000000 0.087127 6.69960 0.00000 1.32310 0.047551 -0.000000 -0.087127 1.78537 0.00000 2.06560 0.165103 -0.000000 0.003070 17.13109 0.00000 7.21319 -0.165103 -0.000000 -0.003070 0.38723 0.00000 2.75792 0.033721 -0.000000 -0.001442 18.52923 0.00000 6.52087 -0.033721 -0.000000 0.001442 10.87924 0.00000 7.04984 -0.028725 -0.000000 -0.066195 8.03722 0.00000 2.22895 0.028725 -0.000000 0.066195 9.35229 0.00000 7.34670 0.027808 -0.000000 -0.027836 9.56416 0.00000 1.93209 -0.027808 -0.000000 0.027836 4.17937 2.35509 6.73671 -0.012483 0.020107 -0.002405 14.73709 2.35509 2.54208 0.012483 0.020107 0.002405 24.64597 5.58473 2.45250 0.012483 -0.020107 0.002405 14.08825 5.58473 6.64714 -0.012483 -0.020107 -0.002405 3.03955 1.89854 5.71260 -0.059725 -0.072529 0.005165 15.87690 1.89854 3.56618 0.059725 -0.072529 -0.005165 25.78578 6.04128 3.47661 0.059725 0.072529 -0.005165 12.94843 6.04128 5.62303 -0.059725 0.072529 0.005165 21.17391 5.68869 0.86680 -0.010608 0.001557 0.042172 17.56030 5.68869 8.23283 0.010608 0.001557 -0.042172 7.65142 2.25113 8.32241 0.010608 -0.001557 -0.042172 11.26503 2.25113 0.95638 -0.010608 -0.001557 0.042172 20.72178 6.23130 2.25020 -0.095903 -0.045669 -0.090002 18.01244 6.23130 6.84943 0.095903 -0.045669 0.090002 8.10356 1.70852 6.93901 0.095903 0.045669 0.090002 10.81290 1.70852 2.33978 -0.095903 0.045669 -0.090002 20.31198 2.07356 5.40202 0.106069 0.014772 -0.027941 18.42223 2.07356 3.69761 -0.106069 0.014772 0.027941 8.51335 5.86626 3.78719 -0.106069 -0.014772 0.027941 10.40310 5.86626 5.49160 0.106069 -0.014772 -0.027941 20.06885 1.69810 6.92254 -0.052766 0.027043 -0.122096 18.66537 1.69810 2.17710 0.052766 0.027043 0.122096 8.75649 6.24172 2.26668 0.052766 -0.027043 0.122096 10.15996 6.24172 7.01211 -0.052766 -0.027043 -0.122096 3.68349 2.02171 2.99828 -0.008202 0.034569 0.030269 15.23296 2.02171 6.28051 0.008202 0.034569 -0.030269 25.14184 5.91810 6.19093 0.008202 -0.034569 -0.030269 13.59237 5.91810 2.90870 -0.008202 -0.034569 0.030269 22.56178 3.21967 2.48969 -0.001234 0.006629 -0.001005 16.17244 3.21967 6.60994 0.001234 0.006629 0.001005 6.26356 4.72015 6.69952 0.001234 -0.006629 0.001005 12.65290 4.72015 2.57927 -0.001234 -0.006629 -0.001005 13.16391 0.00000 7.66139 0.023276 -0.000000 -0.031525 5.75255 0.00000 1.61740 -0.023276 -0.000000 0.031525 12.20903 0.00000 8.93975 -0.016428 -0.000000 -0.099606 6.70742 0.00000 0.33904 0.016428 -0.000000 0.099606 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0269515787 eV energy without entropy= -689.0269515787 energy(sigma->0) = -689.02695158 d Force = 0.8632097E-02[-0.273E-03, 0.175E-01] d Energy = 0.8943828E-02-0.312E-03 d Force = 0.1260889E+02[ 0.125E+02, 0.127E+02] d Ewald = 0.2015380E+02-0.754E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1619039E-02 (-0.1297228E+00) number of electron 560.0000009 magnetization augmentation part 35.0933316 magnetization free energy = -0.676294274736E+03 energy without entropy= -0.676294274736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2137769E-02 (-0.3033298E-02) number of electron 560.0000009 magnetization augmentation part 35.1055210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0202 1.0202 free energy = -0.676296412506E+03 energy without entropy= -0.676296412506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1947565E-03 (-0.6258754E-04) number of electron 560.0000009 magnetization augmentation part 35.1088397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 1.0531 1.7965 free energy = -0.676296217749E+03 energy without entropy= -0.676296217749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2192987E-04 (-0.3469129E-04) number of electron 560.0000009 magnetization augmentation part 35.1076059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 2.0700 1.0609 1.0609 free energy = -0.676296195819E+03 energy without entropy= -0.676296195819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.7399743E-05 (-0.5324168E-05) number of electron 560.0000009 magnetization augmentation part 35.1076059 magnetization free energy = -0.676296203219E+03 energy without entropy= -0.676296203219E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2894 2 -35.2894 3 -34.9681 4 -34.9681 5 -34.8322 6 -34.8322 7 -34.8322 8 -34.8322 9 -38.8425 10 -38.9507 11 -38.8310 12 -38.8310 13 -38.8457 14 -38.8457 15 -38.8457 16 -38.8457 17 -94.9750 18 -94.9750 19 -94.9750 20 -94.9750 21 -94.7544 22 -94.7544 23 -94.7544 24 -94.7544 25 -93.7336 26 -93.7336 27 -93.2121 28 -93.2121 29 -93.0446 30 -93.0446 31 -93.0446 32 -93.0446 33 -74.3329 34 -74.3329 35 -74.3329 36 -74.3329 37 -74.4930 38 -74.4930 39 -74.4930 40 -74.4930 41 -74.4586 42 -74.4586 43 -74.4586 44 -74.4586 45 -74.6377 46 -74.6377 47 -74.6377 48 -74.6377 49 -74.5030 50 -74.5030 51 -74.5030 52 -74.5030 53 -74.4047 54 -74.4047 55 -74.4047 56 -74.4047 57 -74.5738 58 -74.5738 59 -74.5738 60 -74.5738 61 -74.0893 62 -74.0893 63 -74.0893 64 -74.0893 65 -74.9614 66 -74.9614 67 -74.5374 68 -74.5374 69 -74.9057 70 -74.9057 71 -74.9057 72 -74.9057 73 -74.8450 74 -74.8450 75 -74.8450 76 -74.8450 77 -75.1009 78 -75.1009 79 -75.1009 80 -75.1009 81 -74.9493 82 -74.9493 83 -74.9493 84 -74.9493 85 -74.7978 86 -74.7978 87 -38.4633 88 -38.4633 89 -38.8310 90 -38.8310 91 -37.6853 92 -37.6853 93 -38.6235 94 -38.6235 95 -38.0328 96 -38.0328 97 -38.0328 98 -38.0328 99 -38.3910 100 -38.3909 101 -38.3910 102 -38.3909 103 -38.3192 104 -38.3192 105 -38.3192 106 -38.3192 107 -38.3983 108 -38.3983 109 -38.3983 110 -38.3983 111 -38.8507 112 -38.8507 113 -38.8507 114 -38.8507 115 -38.4843 116 -38.4843 117 -38.4843 118 -38.4843 119 -38.4544 120 -38.4544 121 -38.4544 122 -38.4544 123 -38.2821 124 -38.2821 125 -38.2821 126 -38.2821 127 -38.3215 128 -38.3215 129 -38.4123 130 -38.4123 E-fermi : -0.0378 XC(G=0): -8.6771 alpha+bet : -7.9266 Fermi energy: -0.0377750374 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0131 2.00000 2 -28.0131 2.00000 3 -27.7069 2.00000 4 -27.7068 2.00000 5 -27.5689 2.00000 6 -27.5689 2.00000 7 -27.5611 2.00000 8 -27.5610 2.00000 9 -23.4279 2.00000 10 -23.4174 2.00000 11 -23.3681 2.00000 12 -23.3638 2.00000 13 -23.1716 2.00000 14 -23.1663 2.00000 15 -23.1062 2.00000 16 -23.1016 2.00000 17 -19.8825 2.00000 18 -19.8433 2.00000 19 -19.8210 2.00000 20 -19.7853 2.00000 21 -19.7432 2.00000 22 -19.7224 2.00000 23 -19.7004 2.00000 24 -19.6951 2.00000 25 -19.6444 2.00000 26 -19.6359 2.00000 27 -19.6187 2.00000 28 -19.6044 2.00000 29 -19.6034 2.00000 30 -19.5923 2.00000 31 -19.5334 2.00000 32 -19.5286 2.00000 33 -19.5170 2.00000 34 -19.5160 2.00000 35 -19.4762 2.00000 36 -19.4693 2.00000 37 -19.2606 2.00000 38 -19.2173 2.00000 39 -19.1897 2.00000 40 -19.1886 2.00000 41 -19.1800 2.00000 42 -19.1707 2.00000 43 -19.1667 2.00000 44 -19.1563 2.00000 45 -19.1521 2.00000 46 -19.1123 2.00000 47 -19.0974 2.00000 48 -19.0541 2.00000 49 -19.0350 2.00000 50 -19.0275 2.00000 51 -19.0096 2.00000 52 -18.9882 2.00000 53 -18.9859 2.00000 54 -18.9813 2.00000 55 -18.9240 2.00000 56 -18.9180 2.00000 57 -18.9144 2.00000 58 -18.9099 2.00000 59 -18.8776 2.00000 60 -18.8474 2.00000 61 -18.8115 2.00000 62 -18.7791 2.00000 63 -13.4066 2.00000 64 -13.4050 2.00000 65 -12.8345 2.00000 66 -12.8278 2.00000 67 -12.7820 2.00000 68 -12.7787 2.00000 69 -12.6754 2.00000 70 -12.6710 2.00000 71 -11.5296 2.00000 72 -11.5294 2.00000 73 -11.5201 2.00000 74 -11.5182 2.00000 75 -11.4833 2.00000 76 -11.4833 2.00000 77 -11.2385 2.00000 78 -11.2370 2.00000 79 -11.2136 2.00000 80 -11.2083 2.00000 81 -11.2014 2.00000 82 -11.2009 2.00000 83 -11.1588 2.00000 84 -11.1499 2.00000 85 -11.1208 2.00000 86 -11.1148 2.00000 87 -11.0891 2.00000 88 -11.0849 2.00000 89 -11.0652 2.00000 90 -11.0600 2.00000 91 -11.0595 2.00000 92 -11.0561 2.00000 93 -11.0413 2.00000 94 -11.0403 2.00000 95 -9.4556 2.00000 96 -9.2856 2.00000 97 -9.2696 2.00000 98 -9.1349 2.00000 99 -9.0824 2.00000 100 -8.8926 2.00000 101 -8.8754 2.00000 102 -8.7210 2.00000 103 -7.9711 2.00000 104 -7.8058 2.00000 105 -7.7870 2.00000 106 -7.6593 2.00000 107 -7.6581 2.00000 108 -7.6204 2.00000 109 -7.6034 2.00000 110 -7.5772 2.00000 111 -7.5030 2.00000 112 -7.4943 2.00000 113 -7.4816 2.00000 114 -7.4716 2.00000 115 -7.4229 2.00000 116 -7.3774 2.00000 117 -7.3731 2.00000 118 -7.3533 2.00000 119 -7.3144 2.00000 120 -7.3038 2.00000 121 -7.3005 2.00000 122 -7.2774 2.00000 123 -7.1878 2.00000 124 -7.0637 2.00000 125 -7.0276 2.00000 126 -6.9808 2.00000 127 -6.9598 2.00000 128 -6.8690 2.00000 129 -6.7831 2.00000 130 -6.7661 2.00000 131 -6.6512 2.00000 132 -6.6484 2.00000 133 -6.6386 2.00000 134 -6.5965 2.00000 135 -6.5757 2.00000 136 -6.4654 2.00000 137 -6.4021 2.00000 138 -6.3901 2.00000 139 -6.3361 2.00000 140 -6.2541 2.00000 141 -6.2492 2.00000 142 -6.2274 2.00000 143 -6.0973 2.00000 144 -6.0873 2.00000 145 -5.9853 2.00000 146 -5.9767 2.00000 147 -5.7839 2.00000 148 -5.7422 2.00000 149 -5.3051 2.00000 150 -5.2749 2.00000 151 -5.0678 2.00000 152 -5.0237 2.00000 153 -4.9111 2.00000 154 -4.9015 2.00000 155 -4.8547 2.00000 156 -4.7975 2.00000 157 -4.7773 2.00000 158 -4.6468 2.00000 159 -4.5245 2.00000 160 -4.5194 2.00000 161 -4.5099 2.00000 162 -4.4543 2.00000 163 -4.3879 2.00000 164 -4.3621 2.00000 165 -4.3396 2.00000 166 -4.2918 2.00000 167 -4.1878 2.00000 168 -4.1788 2.00000 169 -3.7575 2.00000 170 -3.7424 2.00000 171 -3.7251 2.00000 172 -3.6464 2.00000 173 -3.6281 2.00000 174 -3.6071 2.00000 175 -3.5401 2.00000 176 -3.5077 2.00000 177 -3.4689 2.00000 178 -3.4390 2.00000 179 -3.4095 2.00000 180 -3.3297 2.00000 181 -3.2940 2.00000 182 -3.2818 2.00000 183 -3.2789 2.00000 184 -3.2552 2.00000 185 -3.1951 2.00000 186 -3.1874 2.00000 187 -3.1586 2.00000 188 -3.1407 2.00000 189 -3.1332 2.00000 190 -3.0964 2.00000 191 -3.0403 2.00000 192 -3.0011 2.00000 193 -2.9708 2.00000 194 -2.9343 2.00000 195 -2.9240 2.00000 196 -2.8688 2.00000 197 -2.8475 2.00000 198 -2.8394 2.00000 199 -2.8268 2.00000 200 -2.7819 2.00000 201 -2.7793 2.00000 202 -2.6845 2.00000 203 -2.6338 2.00000 204 -2.6223 2.00000 205 -2.5888 2.00000 206 -2.5744 2.00000 207 -2.5503 2.00000 208 -2.5210 2.00000 209 -2.4236 2.00000 210 -2.4072 2.00000 211 -2.2933 2.00000 212 -2.2633 2.00000 213 -2.2298 2.00000 214 -2.2281 2.00000 215 -2.1692 2.00000 216 -2.1588 2.00000 217 -2.1564 2.00000 218 -2.1114 2.00000 219 -2.0671 2.00000 220 -2.0117 2.00000 221 -1.9579 2.00000 222 -1.9205 2.00000 223 -1.9009 2.00000 224 -1.8324 2.00000 225 -1.7551 2.00000 226 -1.7518 2.00000 227 -1.7245 2.00000 228 -1.6832 2.00000 229 -1.5625 2.00000 230 -1.5551 2.00000 231 -1.5220 2.00000 232 -1.5090 2.00000 233 -1.4828 2.00000 234 -1.4815 2.00000 235 -1.3617 2.00000 236 -1.3321 2.00000 237 -1.2776 2.00000 238 -1.2498 2.00000 239 -1.2035 2.00000 240 -1.1951 2.00000 241 -1.1801 2.00000 242 -1.1680 2.00000 243 -1.1530 2.00000 244 -1.1413 2.00000 245 -1.1278 2.00000 246 -1.0885 2.00000 247 -1.0745 2.00000 248 -1.0494 2.00000 249 -1.0427 2.00000 250 -1.0397 2.00000 251 -1.0175 2.00000 252 -0.9924 2.00000 253 -0.9525 2.00000 254 -0.9517 2.00000 255 -0.9425 2.00000 256 -0.9364 2.00000 257 -0.9157 2.00000 258 -0.8998 2.00000 259 -0.8887 2.00000 260 -0.8756 2.00000 261 -0.8651 2.00000 262 -0.8413 2.00000 263 -0.8173 2.00000 264 -0.8104 2.00000 265 -0.7822 2.00000 266 -0.7755 2.00000 267 -0.7551 2.00000 268 -0.7422 2.00000 269 -0.7374 2.00000 270 -0.7238 2.00000 271 -0.6710 2.00000 272 -0.6432 2.00000 273 -0.6399 2.00000 274 -0.6355 2.00000 275 -0.5941 2.00000 276 -0.5809 2.00000 277 -0.5777 2.00000 278 -0.5472 2.00000 279 -0.3062 2.00000 280 -0.3017 2.00000 281 4.6846 0.00000 282 5.8234 0.00000 283 6.0569 0.00000 284 6.3310 0.00000 285 6.4824 0.00000 286 6.6132 0.00000 287 6.6886 0.00000 288 6.7050 0.00000 289 6.8696 0.00000 290 6.9605 0.00000 291 7.0651 0.00000 292 7.1032 0.00000 293 7.1287 0.00000 294 7.2490 0.00000 295 7.2728 0.00000 296 7.3092 0.00000 297 7.3613 0.00000 298 7.4752 0.00000 299 7.5269 0.00000 300 7.6218 0.00000 301 7.6720 0.00000 302 7.6805 0.00000 303 7.7239 0.00000 304 7.7731 0.00000 305 7.7832 0.00000 306 7.8681 0.00000 307 7.8854 0.00000 308 7.9127 0.00000 309 7.9427 0.00000 310 7.9999 0.00000 311 8.0252 0.00000 312 8.0780 0.00000 313 8.0809 0.00000 314 8.1088 0.00000 315 8.1463 0.00000 316 8.1466 0.00000 317 8.1696 0.00000 318 8.1973 0.00000 319 8.2067 0.00000 320 8.2536 0.00000 321 8.2543 0.00000 322 8.3186 0.00000 323 8.3353 0.00000 324 8.4153 0.00000 325 8.4411 0.00000 326 8.4482 0.00000 327 8.4929 0.00000 328 8.5410 0.00000 329 8.5839 0.00000 330 8.6288 0.00000 331 8.6455 0.00000 332 8.6461 0.00000 333 8.6550 0.00000 334 8.7214 0.00000 335 8.7266 0.00000 336 8.7622 0.00000 337 8.8007 0.00000 338 8.8316 0.00000 339 8.8832 0.00000 340 8.8881 0.00000 341 8.8941 0.00000 342 8.9449 0.00000 343 8.9687 0.00000 344 9.0023 0.00000 345 9.0149 0.00000 346 9.0541 0.00000 347 9.0990 0.00000 348 9.1238 0.00000 349 9.1381 0.00000 350 9.1714 0.00000 351 9.2161 0.00000 352 9.2818 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0131 2.00000 2 -28.0131 2.00000 3 -27.7069 2.00000 4 -27.7069 2.00000 5 -27.5689 2.00000 6 -27.5689 2.00000 7 -27.5611 2.00000 8 -27.5611 2.00000 9 -23.4271 2.00000 10 -23.4183 2.00000 11 -23.3689 2.00000 12 -23.3630 2.00000 13 -23.1721 2.00000 14 -23.1658 2.00000 15 -23.1056 2.00000 16 -23.1022 2.00000 17 -19.8824 2.00000 18 -19.8424 2.00000 19 -19.8212 2.00000 20 -19.7875 2.00000 21 -19.7353 2.00000 22 -19.7293 2.00000 23 -19.7032 2.00000 24 -19.6884 2.00000 25 -19.6453 2.00000 26 -19.6409 2.00000 27 -19.6202 2.00000 28 -19.6103 2.00000 29 -19.6019 2.00000 30 -19.5836 2.00000 31 -19.5337 2.00000 32 -19.5279 2.00000 33 -19.5171 2.00000 34 -19.5164 2.00000 35 -19.4728 2.00000 36 -19.4724 2.00000 37 -19.2581 2.00000 38 -19.2207 2.00000 39 -19.1874 2.00000 40 -19.1870 2.00000 41 -19.1857 2.00000 42 -19.1733 2.00000 43 -19.1631 2.00000 44 -19.1616 2.00000 45 -19.1537 2.00000 46 -19.1088 2.00000 47 -19.0875 2.00000 48 -19.0501 2.00000 49 -19.0438 2.00000 50 -19.0252 2.00000 51 -19.0122 2.00000 52 -18.9892 2.00000 53 -18.9864 2.00000 54 -18.9804 2.00000 55 -18.9250 2.00000 56 -18.9170 2.00000 57 -18.9135 2.00000 58 -18.9104 2.00000 59 -18.8777 2.00000 60 -18.8472 2.00000 61 -18.8113 2.00000 62 -18.7794 2.00000 63 -13.4058 2.00000 64 -13.4058 2.00000 65 -12.8317 2.00000 66 -12.8309 2.00000 67 -12.7806 2.00000 68 -12.7799 2.00000 69 -12.6732 2.00000 70 -12.6728 2.00000 71 -11.5297 2.00000 72 -11.5294 2.00000 73 -11.5195 2.00000 74 -11.5187 2.00000 75 -11.4834 2.00000 76 -11.4832 2.00000 77 -11.2378 2.00000 78 -11.2377 2.00000 79 -11.2122 2.00000 80 -11.2118 2.00000 81 -11.2007 2.00000 82 -11.2002 2.00000 83 -11.1545 2.00000 84 -11.1544 2.00000 85 -11.1177 2.00000 86 -11.1176 2.00000 87 -11.0869 2.00000 88 -11.0869 2.00000 89 -11.0636 2.00000 90 -11.0633 2.00000 91 -11.0572 2.00000 92 -11.0570 2.00000 93 -11.0408 2.00000 94 -11.0408 2.00000 95 -9.4402 2.00000 96 -9.3326 2.00000 97 -9.2459 2.00000 98 -9.1356 2.00000 99 -9.0415 2.00000 100 -8.9616 2.00000 101 -8.8215 2.00000 102 -8.7403 2.00000 103 -7.9582 2.00000 104 -7.8365 2.00000 105 -7.7884 2.00000 106 -7.6567 2.00000 107 -7.6367 2.00000 108 -7.6156 2.00000 109 -7.5941 2.00000 110 -7.5933 2.00000 111 -7.5144 2.00000 112 -7.4989 2.00000 113 -7.4560 2.00000 114 -7.4459 2.00000 115 -7.4144 2.00000 116 -7.3949 2.00000 117 -7.3721 2.00000 118 -7.3664 2.00000 119 -7.3254 2.00000 120 -7.3215 2.00000 121 -7.2813 2.00000 122 -7.2670 2.00000 123 -7.1577 2.00000 124 -7.0780 2.00000 125 -7.0329 2.00000 126 -7.0153 2.00000 127 -6.9685 2.00000 128 -6.9169 2.00000 129 -6.7395 2.00000 130 -6.7304 2.00000 131 -6.6966 2.00000 132 -6.6495 2.00000 133 -6.6109 2.00000 134 -6.5983 2.00000 135 -6.5404 2.00000 136 -6.4604 2.00000 137 -6.4378 2.00000 138 -6.4090 2.00000 139 -6.3108 2.00000 140 -6.2598 2.00000 141 -6.2434 2.00000 142 -6.2380 2.00000 143 -6.0920 2.00000 144 -6.0902 2.00000 145 -5.9849 2.00000 146 -5.9744 2.00000 147 -5.7726 2.00000 148 -5.7532 2.00000 149 -5.2949 2.00000 150 -5.2835 2.00000 151 -5.0856 2.00000 152 -5.0193 2.00000 153 -4.9243 2.00000 154 -4.8717 2.00000 155 -4.8507 2.00000 156 -4.7989 2.00000 157 -4.7313 2.00000 158 -4.7006 2.00000 159 -4.5412 2.00000 160 -4.5231 2.00000 161 -4.4528 2.00000 162 -4.4447 2.00000 163 -4.3924 2.00000 164 -4.3858 2.00000 165 -4.3274 2.00000 166 -4.3213 2.00000 167 -4.1959 2.00000 168 -4.1773 2.00000 169 -3.7673 2.00000 170 -3.7597 2.00000 171 -3.7014 2.00000 172 -3.6487 2.00000 173 -3.6338 2.00000 174 -3.5724 2.00000 175 -3.5690 2.00000 176 -3.5092 2.00000 177 -3.4842 2.00000 178 -3.4497 2.00000 179 -3.3794 2.00000 180 -3.3621 2.00000 181 -3.2977 2.00000 182 -3.2776 2.00000 183 -3.2594 2.00000 184 -3.2349 2.00000 185 -3.1931 2.00000 186 -3.1768 2.00000 187 -3.1699 2.00000 188 -3.1487 2.00000 189 -3.1251 2.00000 190 -3.0965 2.00000 191 -3.0493 2.00000 192 -2.9748 2.00000 193 -2.9733 2.00000 194 -2.9257 2.00000 195 -2.9221 2.00000 196 -2.8982 2.00000 197 -2.8801 2.00000 198 -2.8619 2.00000 199 -2.8123 2.00000 200 -2.7756 2.00000 201 -2.7120 2.00000 202 -2.7076 2.00000 203 -2.6303 2.00000 204 -2.6129 2.00000 205 -2.5897 2.00000 206 -2.5807 2.00000 207 -2.5365 2.00000 208 -2.5233 2.00000 209 -2.4359 2.00000 210 -2.4027 2.00000 211 -2.2847 2.00000 212 -2.2826 2.00000 213 -2.2110 2.00000 214 -2.2072 2.00000 215 -2.1837 2.00000 216 -2.1667 2.00000 217 -2.1494 2.00000 218 -2.1153 2.00000 219 -2.0830 2.00000 220 -2.0437 2.00000 221 -1.9198 2.00000 222 -1.9067 2.00000 223 -1.9054 2.00000 224 -1.8434 2.00000 225 -1.7579 2.00000 226 -1.7574 2.00000 227 -1.7174 2.00000 228 -1.7041 2.00000 229 -1.5549 2.00000 230 -1.5542 2.00000 231 -1.5172 2.00000 232 -1.5107 2.00000 233 -1.4927 2.00000 234 -1.4487 2.00000 235 -1.3558 2.00000 236 -1.3511 2.00000 237 -1.2804 2.00000 238 -1.2333 2.00000 239 -1.1973 2.00000 240 -1.1935 2.00000 241 -1.1910 2.00000 242 -1.1605 2.00000 243 -1.1543 2.00000 244 -1.1344 2.00000 245 -1.1233 2.00000 246 -1.0997 2.00000 247 -1.0933 2.00000 248 -1.0775 2.00000 249 -1.0252 2.00000 250 -1.0199 2.00000 251 -1.0104 2.00000 252 -1.0003 2.00000 253 -0.9766 2.00000 254 -0.9728 2.00000 255 -0.9342 2.00000 256 -0.9303 2.00000 257 -0.9165 2.00000 258 -0.8923 2.00000 259 -0.8910 2.00000 260 -0.8681 2.00000 261 -0.8576 2.00000 262 -0.8287 2.00000 263 -0.8053 2.00000 264 -0.8008 2.00000 265 -0.7944 2.00000 266 -0.7810 2.00000 267 -0.7703 2.00000 268 -0.7441 2.00000 269 -0.7300 2.00000 270 -0.7273 2.00000 271 -0.7049 2.00000 272 -0.6485 2.00000 273 -0.6477 2.00000 274 -0.6259 2.00000 275 -0.5863 2.00000 276 -0.5736 2.00000 277 -0.5690 2.00000 278 -0.5380 2.00000 279 -0.3140 2.00000 280 -0.3086 2.00000 281 5.0603 0.00000 282 5.1889 0.00000 283 6.1402 0.00000 284 6.2302 0.00000 285 6.4995 0.00000 286 6.6700 0.00000 287 6.7038 0.00000 288 6.7272 0.00000 289 6.9281 0.00000 290 6.9866 0.00000 291 7.1551 0.00000 292 7.1935 0.00000 293 7.2819 0.00000 294 7.2829 0.00000 295 7.3097 0.00000 296 7.3203 0.00000 297 7.3909 0.00000 298 7.5182 0.00000 299 7.5442 0.00000 300 7.5915 0.00000 301 7.6306 0.00000 302 7.6507 0.00000 303 7.7050 0.00000 304 7.7484 0.00000 305 7.7608 0.00000 306 7.8220 0.00000 307 7.8934 0.00000 308 7.9029 0.00000 309 7.9115 0.00000 310 7.9481 0.00000 311 7.9672 0.00000 312 8.0101 0.00000 313 8.0508 0.00000 314 8.0834 0.00000 315 8.1147 0.00000 316 8.1369 0.00000 317 8.1534 0.00000 318 8.1902 0.00000 319 8.2319 0.00000 320 8.2519 0.00000 321 8.3133 0.00000 322 8.3592 0.00000 323 8.3701 0.00000 324 8.4258 0.00000 325 8.4350 0.00000 326 8.4898 0.00000 327 8.4972 0.00000 328 8.5006 0.00000 329 8.5435 0.00000 330 8.5580 0.00000 331 8.5932 0.00000 332 8.6276 0.00000 333 8.6506 0.00000 334 8.6759 0.00000 335 8.7013 0.00000 336 8.7439 0.00000 337 8.7817 0.00000 338 8.8479 0.00000 339 8.8725 0.00000 340 8.8764 0.00000 341 8.9463 0.00000 342 8.9520 0.00000 343 8.9774 0.00000 344 9.0110 0.00000 345 9.0129 0.00000 346 9.0617 0.00000 347 9.0998 0.00000 348 9.1498 0.00000 349 9.1768 0.00000 350 9.1850 0.00000 351 9.2285 0.00000 352 9.2327 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0131 2.00000 2 -28.0131 2.00000 3 -27.7069 2.00000 4 -27.7068 2.00000 5 -27.5689 2.00000 6 -27.5689 2.00000 7 -27.5611 2.00000 8 -27.5610 2.00000 9 -23.4263 2.00000 10 -23.4191 2.00000 11 -23.3699 2.00000 12 -23.3621 2.00000 13 -23.1727 2.00000 14 -23.1652 2.00000 15 -23.1051 2.00000 16 -23.1029 2.00000 17 -19.8829 2.00000 18 -19.8433 2.00000 19 -19.8208 2.00000 20 -19.7840 2.00000 21 -19.7306 2.00000 22 -19.7289 2.00000 23 -19.7095 2.00000 24 -19.6928 2.00000 25 -19.6484 2.00000 26 -19.6406 2.00000 27 -19.6180 2.00000 28 -19.6053 2.00000 29 -19.5972 2.00000 30 -19.5910 2.00000 31 -19.5330 2.00000 32 -19.5274 2.00000 33 -19.5186 2.00000 34 -19.5155 2.00000 35 -19.4735 2.00000 36 -19.4719 2.00000 37 -19.2549 2.00000 38 -19.2230 2.00000 39 -19.1931 2.00000 40 -19.1862 2.00000 41 -19.1850 2.00000 42 -19.1727 2.00000 43 -19.1690 2.00000 44 -19.1598 2.00000 45 -19.1548 2.00000 46 -19.1005 2.00000 47 -19.0806 2.00000 48 -19.0513 2.00000 49 -19.0469 2.00000 50 -19.0286 2.00000 51 -19.0136 2.00000 52 -18.9887 2.00000 53 -18.9856 2.00000 54 -18.9811 2.00000 55 -18.9260 2.00000 56 -18.9159 2.00000 57 -18.9133 2.00000 58 -18.9107 2.00000 59 -18.8777 2.00000 60 -18.8470 2.00000 61 -18.8111 2.00000 62 -18.7797 2.00000 63 -13.4065 2.00000 64 -13.4050 2.00000 65 -12.8347 2.00000 66 -12.8278 2.00000 67 -12.7813 2.00000 68 -12.7791 2.00000 69 -12.6755 2.00000 70 -12.6705 2.00000 71 -11.5301 2.00000 72 -11.5292 2.00000 73 -11.5193 2.00000 74 -11.5189 2.00000 75 -11.4834 2.00000 76 -11.4832 2.00000 77 -11.2383 2.00000 78 -11.2371 2.00000 79 -11.2131 2.00000 80 -11.2093 2.00000 81 -11.2019 2.00000 82 -11.2008 2.00000 83 -11.1593 2.00000 84 -11.1491 2.00000 85 -11.1202 2.00000 86 -11.1161 2.00000 87 -11.0894 2.00000 88 -11.0846 2.00000 89 -11.0656 2.00000 90 -11.0596 2.00000 91 -11.0591 2.00000 92 -11.0566 2.00000 93 -11.0411 2.00000 94 -11.0405 2.00000 95 -9.4604 2.00000 96 -9.2737 2.00000 97 -9.2539 2.00000 98 -9.1091 2.00000 99 -9.1055 2.00000 100 -8.9280 2.00000 101 -8.9097 2.00000 102 -8.6726 2.00000 103 -7.9633 2.00000 104 -7.8221 2.00000 105 -7.7950 2.00000 106 -7.6728 2.00000 107 -7.6487 2.00000 108 -7.6269 2.00000 109 -7.6103 2.00000 110 -7.5578 2.00000 111 -7.5002 2.00000 112 -7.4821 2.00000 113 -7.4631 2.00000 114 -7.4344 2.00000 115 -7.4226 2.00000 116 -7.4208 2.00000 117 -7.3689 2.00000 118 -7.3491 2.00000 119 -7.3244 2.00000 120 -7.2996 2.00000 121 -7.2922 2.00000 122 -7.2770 2.00000 123 -7.1929 2.00000 124 -7.0816 2.00000 125 -7.0145 2.00000 126 -6.9972 2.00000 127 -6.9693 2.00000 128 -6.8837 2.00000 129 -6.7978 2.00000 130 -6.7777 2.00000 131 -6.6448 2.00000 132 -6.6432 2.00000 133 -6.6036 2.00000 134 -6.5825 2.00000 135 -6.5474 2.00000 136 -6.4779 2.00000 137 -6.4396 2.00000 138 -6.4094 2.00000 139 -6.3211 2.00000 140 -6.2463 2.00000 141 -6.2393 2.00000 142 -6.2349 2.00000 143 -6.1027 2.00000 144 -6.0829 2.00000 145 -5.9965 2.00000 146 -5.9593 2.00000 147 -5.7656 2.00000 148 -5.7620 2.00000 149 -5.3267 2.00000 150 -5.2370 2.00000 151 -5.1023 2.00000 152 -5.0149 2.00000 153 -4.9309 2.00000 154 -4.8991 2.00000 155 -4.8189 2.00000 156 -4.7925 2.00000 157 -4.7426 2.00000 158 -4.6658 2.00000 159 -4.5839 2.00000 160 -4.5176 2.00000 161 -4.4861 2.00000 162 -4.4026 2.00000 163 -4.3838 2.00000 164 -4.3633 2.00000 165 -4.3500 2.00000 166 -4.3366 2.00000 167 -4.2008 2.00000 168 -4.1755 2.00000 169 -3.7842 2.00000 170 -3.7343 2.00000 171 -3.7244 2.00000 172 -3.6610 2.00000 173 -3.6143 2.00000 174 -3.5999 2.00000 175 -3.5150 2.00000 176 -3.5067 2.00000 177 -3.5009 2.00000 178 -3.4304 2.00000 179 -3.3836 2.00000 180 -3.3777 2.00000 181 -3.3230 2.00000 182 -3.2758 2.00000 183 -3.2587 2.00000 184 -3.2331 2.00000 185 -3.2190 2.00000 186 -3.1583 2.00000 187 -3.1544 2.00000 188 -3.1410 2.00000 189 -3.1197 2.00000 190 -3.0911 2.00000 191 -3.0488 2.00000 192 -3.0024 2.00000 193 -2.9627 2.00000 194 -2.9577 2.00000 195 -2.8952 2.00000 196 -2.8878 2.00000 197 -2.8715 2.00000 198 -2.8519 2.00000 199 -2.7930 2.00000 200 -2.7804 2.00000 201 -2.7250 2.00000 202 -2.6891 2.00000 203 -2.6244 2.00000 204 -2.5990 2.00000 205 -2.5908 2.00000 206 -2.5882 2.00000 207 -2.5813 2.00000 208 -2.5080 2.00000 209 -2.4476 2.00000 210 -2.3945 2.00000 211 -2.3073 2.00000 212 -2.2600 2.00000 213 -2.2054 2.00000 214 -2.1986 2.00000 215 -2.1943 2.00000 216 -2.1681 2.00000 217 -2.1639 2.00000 218 -2.1071 2.00000 219 -2.0516 2.00000 220 -2.0081 2.00000 221 -1.9698 2.00000 222 -1.9170 2.00000 223 -1.9103 2.00000 224 -1.8337 2.00000 225 -1.7675 2.00000 226 -1.7543 2.00000 227 -1.7485 2.00000 228 -1.6909 2.00000 229 -1.5581 2.00000 230 -1.5427 2.00000 231 -1.5152 2.00000 232 -1.5017 2.00000 233 -1.4938 2.00000 234 -1.4451 2.00000 235 -1.3555 2.00000 236 -1.3501 2.00000 237 -1.2892 2.00000 238 -1.2280 2.00000 239 -1.2192 2.00000 240 -1.2086 2.00000 241 -1.2064 2.00000 242 -1.1709 2.00000 243 -1.1454 2.00000 244 -1.1175 2.00000 245 -1.1084 2.00000 246 -1.1072 2.00000 247 -1.0549 2.00000 248 -1.0462 2.00000 249 -1.0415 2.00000 250 -1.0294 2.00000 251 -1.0258 2.00000 252 -0.9983 2.00000 253 -0.9892 2.00000 254 -0.9430 2.00000 255 -0.9319 2.00000 256 -0.9230 2.00000 257 -0.9125 2.00000 258 -0.9124 2.00000 259 -0.9094 2.00000 260 -0.8809 2.00000 261 -0.8547 2.00000 262 -0.8392 2.00000 263 -0.8182 2.00000 264 -0.8151 2.00000 265 -0.8122 2.00000 266 -0.7624 2.00000 267 -0.7470 2.00000 268 -0.7376 2.00000 269 -0.7367 2.00000 270 -0.7118 2.00000 271 -0.7012 2.00000 272 -0.6612 2.00000 273 -0.6402 2.00000 274 -0.6290 2.00000 275 -0.5868 2.00000 276 -0.5817 2.00000 277 -0.5740 2.00000 278 -0.5278 2.00000 279 -0.3120 2.00000 280 -0.3053 2.00000 281 5.2568 0.00000 282 5.4258 0.00000 283 5.4500 0.00000 284 6.0108 0.00000 285 6.6506 0.00000 286 6.6571 0.00000 287 6.8628 0.00000 288 6.9566 0.00000 289 7.0252 0.00000 290 7.0805 0.00000 291 7.0805 0.00000 292 7.1722 0.00000 293 7.2949 0.00000 294 7.3104 0.00000 295 7.3617 0.00000 296 7.3772 0.00000 297 7.3809 0.00000 298 7.4496 0.00000 299 7.4584 0.00000 300 7.5370 0.00000 301 7.5977 0.00000 302 7.7385 0.00000 303 7.7414 0.00000 304 7.8089 0.00000 305 7.8250 0.00000 306 7.8366 0.00000 307 7.8717 0.00000 308 7.8757 0.00000 309 7.9167 0.00000 310 7.9519 0.00000 311 7.9812 0.00000 312 7.9929 0.00000 313 8.0620 0.00000 314 8.0722 0.00000 315 8.0955 0.00000 316 8.1125 0.00000 317 8.1288 0.00000 318 8.1307 0.00000 319 8.1437 0.00000 320 8.2107 0.00000 321 8.2642 0.00000 322 8.3361 0.00000 323 8.3891 0.00000 324 8.4183 0.00000 325 8.4358 0.00000 326 8.4959 0.00000 327 8.5066 0.00000 328 8.5067 0.00000 329 8.5197 0.00000 330 8.6007 0.00000 331 8.6425 0.00000 332 8.6657 0.00000 333 8.6798 0.00000 334 8.7034 0.00000 335 8.7203 0.00000 336 8.7701 0.00000 337 8.7710 0.00000 338 8.7971 0.00000 339 8.8196 0.00000 340 8.8592 0.00000 341 8.8989 0.00000 342 8.9045 0.00000 343 8.9223 0.00000 344 8.9913 0.00000 345 9.0201 0.00000 346 9.0547 0.00000 347 9.1070 0.00000 348 9.1146 0.00000 349 9.1320 0.00000 350 9.1491 0.00000 351 9.1900 0.00000 352 9.2213 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0131 2.00000 2 -28.0131 2.00000 3 -27.7069 2.00000 4 -27.7068 2.00000 5 -27.5689 2.00000 6 -27.5689 2.00000 7 -27.5611 2.00000 8 -27.5610 2.00000 9 -23.4275 2.00000 10 -23.4170 2.00000 11 -23.3678 2.00000 12 -23.3636 2.00000 13 -23.1720 2.00000 14 -23.1668 2.00000 15 -23.1064 2.00000 16 -23.1018 2.00000 17 -19.8936 2.00000 18 -19.8433 2.00000 19 -19.8332 2.00000 20 -19.7609 2.00000 21 -19.7332 2.00000 22 -19.7219 2.00000 23 -19.7190 2.00000 24 -19.6843 2.00000 25 -19.6477 2.00000 26 -19.6383 2.00000 27 -19.6321 2.00000 28 -19.6037 2.00000 29 -19.5962 2.00000 30 -19.5774 2.00000 31 -19.5326 2.00000 32 -19.5266 2.00000 33 -19.5190 2.00000 34 -19.5156 2.00000 35 -19.4758 2.00000 36 -19.4715 2.00000 37 -19.2559 2.00000 38 -19.2160 2.00000 39 -19.1897 2.00000 40 -19.1874 2.00000 41 -19.1804 2.00000 42 -19.1715 2.00000 43 -19.1633 2.00000 44 -19.1544 2.00000 45 -19.1513 2.00000 46 -19.1122 2.00000 47 -19.0934 2.00000 48 -19.0647 2.00000 49 -19.0400 2.00000 50 -19.0246 2.00000 51 -19.0060 2.00000 52 -18.9895 2.00000 53 -18.9890 2.00000 54 -18.9847 2.00000 55 -18.9239 2.00000 56 -18.9176 2.00000 57 -18.9155 2.00000 58 -18.9142 2.00000 59 -18.8762 2.00000 60 -18.8453 2.00000 61 -18.8124 2.00000 62 -18.7802 2.00000 63 -13.4082 2.00000 64 -13.4077 2.00000 65 -12.8355 2.00000 66 -12.8293 2.00000 67 -12.7740 2.00000 68 -12.7735 2.00000 69 -12.6761 2.00000 70 -12.6697 2.00000 71 -11.5305 2.00000 72 -11.5298 2.00000 73 -11.5205 2.00000 74 -11.5185 2.00000 75 -11.4872 2.00000 76 -11.4866 2.00000 77 -11.2380 2.00000 78 -11.2368 2.00000 79 -11.2138 2.00000 80 -11.2084 2.00000 81 -11.2013 2.00000 82 -11.2006 2.00000 83 -11.1605 2.00000 84 -11.1507 2.00000 85 -11.1206 2.00000 86 -11.1147 2.00000 87 -11.0890 2.00000 88 -11.0844 2.00000 89 -11.0643 2.00000 90 -11.0597 2.00000 91 -11.0595 2.00000 92 -11.0574 2.00000 93 -11.0412 2.00000 94 -11.0396 2.00000 95 -9.3934 2.00000 96 -9.2082 2.00000 97 -9.1967 2.00000 98 -9.1852 2.00000 99 -9.0126 2.00000 100 -8.9856 2.00000 101 -8.9664 2.00000 102 -8.8111 2.00000 103 -7.9495 2.00000 104 -7.8955 2.00000 105 -7.8406 2.00000 106 -7.6530 2.00000 107 -7.6516 2.00000 108 -7.6477 2.00000 109 -7.5563 2.00000 110 -7.5482 2.00000 111 -7.5163 2.00000 112 -7.4827 2.00000 113 -7.4797 2.00000 114 -7.4514 2.00000 115 -7.4464 2.00000 116 -7.4103 2.00000 117 -7.3589 2.00000 118 -7.3560 2.00000 119 -7.3485 2.00000 120 -7.3020 2.00000 121 -7.2385 2.00000 122 -7.2321 2.00000 123 -7.1693 2.00000 124 -7.1126 2.00000 125 -7.0504 2.00000 126 -6.9322 2.00000 127 -6.9018 2.00000 128 -6.9002 2.00000 129 -6.7655 2.00000 130 -6.7294 2.00000 131 -6.7033 2.00000 132 -6.6504 2.00000 133 -6.5987 2.00000 134 -6.5698 2.00000 135 -6.5532 2.00000 136 -6.4639 2.00000 137 -6.3715 2.00000 138 -6.3649 2.00000 139 -6.3359 2.00000 140 -6.2889 2.00000 141 -6.2881 2.00000 142 -6.1787 2.00000 143 -6.1550 2.00000 144 -6.1324 2.00000 145 -5.9874 2.00000 146 -5.9662 2.00000 147 -5.7734 2.00000 148 -5.7377 2.00000 149 -5.3076 2.00000 150 -5.2468 2.00000 151 -5.0330 2.00000 152 -5.0328 2.00000 153 -4.9368 2.00000 154 -4.9046 2.00000 155 -4.8175 2.00000 156 -4.8108 2.00000 157 -4.7737 2.00000 158 -4.6421 2.00000 159 -4.5501 2.00000 160 -4.5033 2.00000 161 -4.4902 2.00000 162 -4.4419 2.00000 163 -4.4364 2.00000 164 -4.3742 2.00000 165 -4.3269 2.00000 166 -4.3224 2.00000 167 -4.2678 2.00000 168 -4.2397 2.00000 169 -3.7787 2.00000 170 -3.7429 2.00000 171 -3.7427 2.00000 172 -3.6057 2.00000 173 -3.6018 2.00000 174 -3.5532 2.00000 175 -3.4564 2.00000 176 -3.4007 2.00000 177 -3.3946 2.00000 178 -3.3715 2.00000 179 -3.3490 2.00000 180 -3.3323 2.00000 181 -3.3210 2.00000 182 -3.2508 2.00000 183 -3.2363 2.00000 184 -3.2345 2.00000 185 -3.1769 2.00000 186 -3.1765 2.00000 187 -3.1717 2.00000 188 -3.1310 2.00000 189 -3.1286 2.00000 190 -3.1035 2.00000 191 -3.0941 2.00000 192 -3.0761 2.00000 193 -3.0005 2.00000 194 -2.9907 2.00000 195 -2.9513 2.00000 196 -2.9245 2.00000 197 -2.8834 2.00000 198 -2.8651 2.00000 199 -2.8496 2.00000 200 -2.8005 2.00000 201 -2.7427 2.00000 202 -2.6661 2.00000 203 -2.6523 2.00000 204 -2.6479 2.00000 205 -2.6450 2.00000 206 -2.6352 2.00000 207 -2.5766 2.00000 208 -2.5532 2.00000 209 -2.4209 2.00000 210 -2.4092 2.00000 211 -2.2888 2.00000 212 -2.2400 2.00000 213 -2.2277 2.00000 214 -2.1923 2.00000 215 -2.1896 2.00000 216 -2.1615 2.00000 217 -2.1410 2.00000 218 -2.0677 2.00000 219 -1.9784 2.00000 220 -1.9658 2.00000 221 -1.9338 2.00000 222 -1.9069 2.00000 223 -1.9055 2.00000 224 -1.8607 2.00000 225 -1.7430 2.00000 226 -1.7316 2.00000 227 -1.7301 2.00000 228 -1.7264 2.00000 229 -1.5405 2.00000 230 -1.5379 2.00000 231 -1.5140 2.00000 232 -1.5099 2.00000 233 -1.5004 2.00000 234 -1.4585 2.00000 235 -1.3840 2.00000 236 -1.3643 2.00000 237 -1.2859 2.00000 238 -1.2494 2.00000 239 -1.2139 2.00000 240 -1.1900 2.00000 241 -1.1875 2.00000 242 -1.1507 2.00000 243 -1.1370 2.00000 244 -1.1275 2.00000 245 -1.1153 2.00000 246 -1.0870 2.00000 247 -1.0746 2.00000 248 -1.0646 2.00000 249 -1.0353 2.00000 250 -1.0320 2.00000 251 -1.0025 2.00000 252 -0.9950 2.00000 253 -0.9524 2.00000 254 -0.9402 2.00000 255 -0.9321 2.00000 256 -0.9242 2.00000 257 -0.9209 2.00000 258 -0.9197 2.00000 259 -0.9153 2.00000 260 -0.8933 2.00000 261 -0.8740 2.00000 262 -0.8652 2.00000 263 -0.8353 2.00000 264 -0.8262 2.00000 265 -0.8179 2.00000 266 -0.7821 2.00000 267 -0.7475 2.00000 268 -0.7297 2.00000 269 -0.7282 2.00000 270 -0.7232 2.00000 271 -0.7048 2.00000 272 -0.6622 2.00000 273 -0.6607 2.00000 274 -0.6373 2.00000 275 -0.6234 2.00000 276 -0.5846 2.00000 277 -0.5823 2.00000 278 -0.5438 2.00000 279 -0.3118 2.00000 280 -0.2910 2.00000 281 5.2950 0.00000 282 5.4602 0.00000 283 6.2581 0.00000 284 6.2692 0.00000 285 6.3930 0.00000 286 6.5063 0.00000 287 6.6648 0.00000 288 6.8028 0.00000 289 6.8297 0.00000 290 6.8647 0.00000 291 7.0154 0.00000 292 7.0691 0.00000 293 7.0813 0.00000 294 7.1763 0.00000 295 7.2698 0.00000 296 7.2860 0.00000 297 7.2974 0.00000 298 7.3686 0.00000 299 7.3906 0.00000 300 7.5610 0.00000 301 7.6257 0.00000 302 7.6320 0.00000 303 7.7242 0.00000 304 7.7625 0.00000 305 7.7750 0.00000 306 7.8147 0.00000 307 7.8789 0.00000 308 7.9253 0.00000 309 8.0069 0.00000 310 8.0080 0.00000 311 8.0246 0.00000 312 8.0576 0.00000 313 8.0649 0.00000 314 8.1142 0.00000 315 8.1185 0.00000 316 8.2108 0.00000 317 8.2201 0.00000 318 8.2592 0.00000 319 8.2859 0.00000 320 8.2925 0.00000 321 8.3402 0.00000 322 8.3559 0.00000 323 8.4131 0.00000 324 8.4437 0.00000 325 8.4655 0.00000 326 8.4668 0.00000 327 8.4879 0.00000 328 8.5769 0.00000 329 8.5855 0.00000 330 8.5997 0.00000 331 8.6554 0.00000 332 8.6914 0.00000 333 8.7528 0.00000 334 8.7646 0.00000 335 8.7868 0.00000 336 8.8093 0.00000 337 8.8263 0.00000 338 8.8761 0.00000 339 8.8761 0.00000 340 8.8777 0.00000 341 8.9097 0.00000 342 8.9167 0.00000 343 8.9423 0.00000 344 8.9609 0.00000 345 9.0523 0.00000 346 9.0583 0.00000 347 9.0893 0.00000 348 9.0914 0.00000 349 9.1187 0.00000 350 9.1257 0.00000 351 9.2070 0.00000 352 9.2260 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0131 2.00000 2 -28.0131 2.00000 3 -27.7069 2.00000 4 -27.7069 2.00000 5 -27.5689 2.00000 6 -27.5689 2.00000 7 -27.5611 2.00000 8 -27.5611 2.00000 9 -23.4268 2.00000 10 -23.4179 2.00000 11 -23.3688 2.00000 12 -23.3627 2.00000 13 -23.1726 2.00000 14 -23.1663 2.00000 15 -23.1058 2.00000 16 -23.1024 2.00000 17 -19.8934 2.00000 18 -19.8439 2.00000 19 -19.8334 2.00000 20 -19.7612 2.00000 21 -19.7310 2.00000 22 -19.7260 2.00000 23 -19.7126 2.00000 24 -19.6873 2.00000 25 -19.6483 2.00000 26 -19.6403 2.00000 27 -19.6354 2.00000 28 -19.6039 2.00000 29 -19.5908 2.00000 30 -19.5790 2.00000 31 -19.5341 2.00000 32 -19.5270 2.00000 33 -19.5174 2.00000 34 -19.5163 2.00000 35 -19.4738 2.00000 36 -19.4729 2.00000 37 -19.2528 2.00000 38 -19.2201 2.00000 39 -19.1871 2.00000 40 -19.1866 2.00000 41 -19.1858 2.00000 42 -19.1722 2.00000 43 -19.1639 2.00000 44 -19.1581 2.00000 45 -19.1516 2.00000 46 -19.1085 2.00000 47 -19.0843 2.00000 48 -19.0586 2.00000 49 -19.0497 2.00000 50 -19.0249 2.00000 51 -19.0103 2.00000 52 -18.9913 2.00000 53 -18.9855 2.00000 54 -18.9841 2.00000 55 -18.9251 2.00000 56 -18.9169 2.00000 57 -18.9163 2.00000 58 -18.9131 2.00000 59 -18.8761 2.00000 60 -18.8453 2.00000 61 -18.8122 2.00000 62 -18.7806 2.00000 63 -13.4081 2.00000 64 -13.4078 2.00000 65 -12.8326 2.00000 66 -12.8325 2.00000 67 -12.7740 2.00000 68 -12.7734 2.00000 69 -12.6727 2.00000 70 -12.6726 2.00000 71 -11.5304 2.00000 72 -11.5302 2.00000 73 -11.5198 2.00000 74 -11.5191 2.00000 75 -11.4870 2.00000 76 -11.4867 2.00000 77 -11.2375 2.00000 78 -11.2374 2.00000 79 -11.2124 2.00000 80 -11.2118 2.00000 81 -11.2006 2.00000 82 -11.2001 2.00000 83 -11.1558 2.00000 84 -11.1556 2.00000 85 -11.1176 2.00000 86 -11.1175 2.00000 87 -11.0866 2.00000 88 -11.0866 2.00000 89 -11.0628 2.00000 90 -11.0626 2.00000 91 -11.0579 2.00000 92 -11.0578 2.00000 93 -11.0404 2.00000 94 -11.0403 2.00000 95 -9.3960 2.00000 96 -9.2058 2.00000 97 -9.1917 2.00000 98 -9.1778 2.00000 99 -9.0132 2.00000 100 -8.9992 2.00000 101 -8.9688 2.00000 102 -8.8065 2.00000 103 -7.9498 2.00000 104 -7.8966 2.00000 105 -7.8365 2.00000 106 -7.6678 2.00000 107 -7.6563 2.00000 108 -7.6113 2.00000 109 -7.5829 2.00000 110 -7.5603 2.00000 111 -7.5356 2.00000 112 -7.4838 2.00000 113 -7.4670 2.00000 114 -7.4514 2.00000 115 -7.4172 2.00000 116 -7.3891 2.00000 117 -7.3786 2.00000 118 -7.3649 2.00000 119 -7.3315 2.00000 120 -7.2922 2.00000 121 -7.2410 2.00000 122 -7.2387 2.00000 123 -7.1717 2.00000 124 -7.1185 2.00000 125 -7.0557 2.00000 126 -6.9269 2.00000 127 -6.9094 2.00000 128 -6.8838 2.00000 129 -6.7507 2.00000 130 -6.7475 2.00000 131 -6.7196 2.00000 132 -6.6689 2.00000 133 -6.5924 2.00000 134 -6.5670 2.00000 135 -6.5502 2.00000 136 -6.4815 2.00000 137 -6.3557 2.00000 138 -6.3537 2.00000 139 -6.3166 2.00000 140 -6.3030 2.00000 141 -6.2803 2.00000 142 -6.1808 2.00000 143 -6.1536 2.00000 144 -6.1445 2.00000 145 -5.9790 2.00000 146 -5.9736 2.00000 147 -5.7616 2.00000 148 -5.7493 2.00000 149 -5.2862 2.00000 150 -5.2601 2.00000 151 -5.0537 2.00000 152 -5.0262 2.00000 153 -4.9214 2.00000 154 -4.8902 2.00000 155 -4.8620 2.00000 156 -4.8094 2.00000 157 -4.7134 2.00000 158 -4.6991 2.00000 159 -4.5199 2.00000 160 -4.4973 2.00000 161 -4.4907 2.00000 162 -4.4568 2.00000 163 -4.4090 2.00000 164 -4.3972 2.00000 165 -4.3495 2.00000 166 -4.3288 2.00000 167 -4.2613 2.00000 168 -4.2407 2.00000 169 -3.7944 2.00000 170 -3.7435 2.00000 171 -3.7221 2.00000 172 -3.6109 2.00000 173 -3.5887 2.00000 174 -3.5583 2.00000 175 -3.4634 2.00000 176 -3.4069 2.00000 177 -3.3846 2.00000 178 -3.3570 2.00000 179 -3.3443 2.00000 180 -3.3385 2.00000 181 -3.3291 2.00000 182 -3.2514 2.00000 183 -3.2462 2.00000 184 -3.2223 2.00000 185 -3.1909 2.00000 186 -3.1837 2.00000 187 -3.1774 2.00000 188 -3.1267 2.00000 189 -3.1169 2.00000 190 -3.1010 2.00000 191 -3.0892 2.00000 192 -3.0575 2.00000 193 -3.0232 2.00000 194 -2.9523 2.00000 195 -2.9410 2.00000 196 -2.9304 2.00000 197 -2.8917 2.00000 198 -2.8401 2.00000 199 -2.8269 2.00000 200 -2.8013 2.00000 201 -2.7483 2.00000 202 -2.7459 2.00000 203 -2.6710 2.00000 204 -2.6505 2.00000 205 -2.6220 2.00000 206 -2.5997 2.00000 207 -2.5836 2.00000 208 -2.5789 2.00000 209 -2.4177 2.00000 210 -2.3876 2.00000 211 -2.2745 2.00000 212 -2.2576 2.00000 213 -2.2065 2.00000 214 -2.2018 2.00000 215 -2.1908 2.00000 216 -2.1580 2.00000 217 -2.1498 2.00000 218 -2.0722 2.00000 219 -1.9850 2.00000 220 -1.9690 2.00000 221 -1.9344 2.00000 222 -1.9224 2.00000 223 -1.8922 2.00000 224 -1.8571 2.00000 225 -1.7493 2.00000 226 -1.7396 2.00000 227 -1.7362 2.00000 228 -1.7308 2.00000 229 -1.5397 2.00000 230 -1.5294 2.00000 231 -1.5216 2.00000 232 -1.5073 2.00000 233 -1.4711 2.00000 234 -1.4655 2.00000 235 -1.3892 2.00000 236 -1.3553 2.00000 237 -1.2800 2.00000 238 -1.2681 2.00000 239 -1.2068 2.00000 240 -1.1923 2.00000 241 -1.1734 2.00000 242 -1.1599 2.00000 243 -1.1408 2.00000 244 -1.1299 2.00000 245 -1.1148 2.00000 246 -1.1115 2.00000 247 -1.0734 2.00000 248 -1.0526 2.00000 249 -1.0296 2.00000 250 -1.0261 2.00000 251 -1.0015 2.00000 252 -0.9979 2.00000 253 -0.9681 2.00000 254 -0.9645 2.00000 255 -0.9543 2.00000 256 -0.9366 2.00000 257 -0.9091 2.00000 258 -0.9015 2.00000 259 -0.8956 2.00000 260 -0.8737 2.00000 261 -0.8591 2.00000 262 -0.8495 2.00000 263 -0.8169 2.00000 264 -0.8139 2.00000 265 -0.8054 2.00000 266 -0.7923 2.00000 267 -0.7777 2.00000 268 -0.7610 2.00000 269 -0.7257 2.00000 270 -0.7197 2.00000 271 -0.6917 2.00000 272 -0.6895 2.00000 273 -0.6547 2.00000 274 -0.6374 2.00000 275 -0.6365 2.00000 276 -0.5781 2.00000 277 -0.5760 2.00000 278 -0.5308 2.00000 279 -0.3100 2.00000 280 -0.3058 2.00000 281 5.4630 0.00000 282 5.7038 0.00000 283 5.8416 0.00000 284 5.9118 0.00000 285 6.4427 0.00000 286 6.4821 0.00000 287 6.6501 0.00000 288 6.8099 0.00000 289 6.8214 0.00000 290 6.9331 0.00000 291 7.0515 0.00000 292 7.0848 0.00000 293 7.2171 0.00000 294 7.2609 0.00000 295 7.2795 0.00000 296 7.3275 0.00000 297 7.3703 0.00000 298 7.4622 0.00000 299 7.5117 0.00000 300 7.5770 0.00000 301 7.5997 0.00000 302 7.6075 0.00000 303 7.6354 0.00000 304 7.7663 0.00000 305 7.8052 0.00000 306 7.8772 0.00000 307 7.8904 0.00000 308 7.9118 0.00000 309 7.9375 0.00000 310 7.9742 0.00000 311 8.0392 0.00000 312 8.0645 0.00000 313 8.0765 0.00000 314 8.0774 0.00000 315 8.1540 0.00000 316 8.1771 0.00000 317 8.1898 0.00000 318 8.1939 0.00000 319 8.2295 0.00000 320 8.2393 0.00000 321 8.3654 0.00000 322 8.3931 0.00000 323 8.4086 0.00000 324 8.4201 0.00000 325 8.4486 0.00000 326 8.4682 0.00000 327 8.5037 0.00000 328 8.5407 0.00000 329 8.5427 0.00000 330 8.5499 0.00000 331 8.6410 0.00000 332 8.6668 0.00000 333 8.6914 0.00000 334 8.7226 0.00000 335 8.7382 0.00000 336 8.7751 0.00000 337 8.8015 0.00000 338 8.8268 0.00000 339 8.8731 0.00000 340 8.8994 0.00000 341 8.9072 0.00000 342 8.9872 0.00000 343 9.0455 0.00000 344 9.0529 0.00000 345 9.0632 0.00000 346 9.0855 0.00000 347 9.1311 0.00000 348 9.1456 0.00000 349 9.1504 0.00000 350 9.2158 0.00000 351 9.2265 0.00000 352 9.2317 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0131 2.00000 2 -28.0131 2.00000 3 -27.7069 2.00000 4 -27.7068 2.00000 5 -27.5689 2.00000 6 -27.5689 2.00000 7 -27.5611 2.00000 8 -27.5610 2.00000 9 -23.4259 2.00000 10 -23.4187 2.00000 11 -23.3697 2.00000 12 -23.3619 2.00000 13 -23.1732 2.00000 14 -23.1657 2.00000 15 -23.1053 2.00000 16 -23.1030 2.00000 17 -19.8937 2.00000 18 -19.8436 2.00000 19 -19.8338 2.00000 20 -19.7567 2.00000 21 -19.7323 2.00000 22 -19.7236 2.00000 23 -19.7175 2.00000 24 -19.6907 2.00000 25 -19.6522 2.00000 26 -19.6413 2.00000 27 -19.6206 2.00000 28 -19.6036 2.00000 29 -19.5977 2.00000 30 -19.5807 2.00000 31 -19.5343 2.00000 32 -19.5278 2.00000 33 -19.5160 2.00000 34 -19.5160 2.00000 35 -19.4744 2.00000 36 -19.4718 2.00000 37 -19.2494 2.00000 38 -19.2220 2.00000 39 -19.1938 2.00000 40 -19.1855 2.00000 41 -19.1848 2.00000 42 -19.1714 2.00000 43 -19.1683 2.00000 44 -19.1585 2.00000 45 -19.1520 2.00000 46 -19.1012 2.00000 47 -19.0779 2.00000 48 -19.0590 2.00000 49 -19.0537 2.00000 50 -19.0258 2.00000 51 -19.0084 2.00000 52 -18.9910 2.00000 53 -18.9872 2.00000 54 -18.9860 2.00000 55 -18.9261 2.00000 56 -18.9181 2.00000 57 -18.9155 2.00000 58 -18.9121 2.00000 59 -18.8759 2.00000 60 -18.8454 2.00000 61 -18.8119 2.00000 62 -18.7809 2.00000 63 -13.4084 2.00000 64 -13.4075 2.00000 65 -12.8352 2.00000 66 -12.8297 2.00000 67 -12.7748 2.00000 68 -12.7724 2.00000 69 -12.6760 2.00000 70 -12.6695 2.00000 71 -11.5303 2.00000 72 -11.5303 2.00000 73 -11.5212 2.00000 74 -11.5178 2.00000 75 -11.4870 2.00000 76 -11.4868 2.00000 77 -11.2381 2.00000 78 -11.2367 2.00000 79 -11.2135 2.00000 80 -11.2093 2.00000 81 -11.2015 2.00000 82 -11.2008 2.00000 83 -11.1611 2.00000 84 -11.1500 2.00000 85 -11.1201 2.00000 86 -11.1159 2.00000 87 -11.0894 2.00000 88 -11.0840 2.00000 89 -11.0645 2.00000 90 -11.0595 2.00000 91 -11.0593 2.00000 92 -11.0577 2.00000 93 -11.0411 2.00000 94 -11.0395 2.00000 95 -9.3982 2.00000 96 -9.2039 2.00000 97 -9.1888 2.00000 98 -9.1659 2.00000 99 -9.0238 2.00000 100 -9.0007 2.00000 101 -8.9752 2.00000 102 -8.8022 2.00000 103 -7.9513 2.00000 104 -7.8970 2.00000 105 -7.8343 2.00000 106 -7.6688 2.00000 107 -7.6455 2.00000 108 -7.6165 2.00000 109 -7.6085 2.00000 110 -7.5588 2.00000 111 -7.5266 2.00000 112 -7.4584 2.00000 113 -7.4537 2.00000 114 -7.4400 2.00000 115 -7.4373 2.00000 116 -7.4322 2.00000 117 -7.3559 2.00000 118 -7.3553 2.00000 119 -7.3286 2.00000 120 -7.2728 2.00000 121 -7.2665 2.00000 122 -7.2470 2.00000 123 -7.1632 2.00000 124 -7.1332 2.00000 125 -7.0482 2.00000 126 -6.9238 2.00000 127 -6.8902 2.00000 128 -6.8674 2.00000 129 -6.7778 2.00000 130 -6.7696 2.00000 131 -6.7147 2.00000 132 -6.6436 2.00000 133 -6.6247 2.00000 134 -6.6031 2.00000 135 -6.5265 2.00000 136 -6.4701 2.00000 137 -6.3538 2.00000 138 -6.3252 2.00000 139 -6.3140 2.00000 140 -6.3136 2.00000 141 -6.2815 2.00000 142 -6.1781 2.00000 143 -6.1767 2.00000 144 -6.1302 2.00000 145 -5.9936 2.00000 146 -5.9554 2.00000 147 -5.7621 2.00000 148 -5.7537 2.00000 149 -5.3119 2.00000 150 -5.2071 2.00000 151 -5.0770 2.00000 152 -5.0203 2.00000 153 -4.9098 2.00000 154 -4.8947 2.00000 155 -4.8936 2.00000 156 -4.7943 2.00000 157 -4.7645 2.00000 158 -4.6393 2.00000 159 -4.5026 2.00000 160 -4.4979 2.00000 161 -4.4927 2.00000 162 -4.4670 2.00000 163 -4.4309 2.00000 164 -4.3962 2.00000 165 -4.3513 2.00000 166 -4.3362 2.00000 167 -4.2572 2.00000 168 -4.2432 2.00000 169 -3.7874 2.00000 170 -3.7436 2.00000 171 -3.7414 2.00000 172 -3.6284 2.00000 173 -3.5574 2.00000 174 -3.5511 2.00000 175 -3.4511 2.00000 176 -3.3841 2.00000 177 -3.3840 2.00000 178 -3.3655 2.00000 179 -3.3596 2.00000 180 -3.3294 2.00000 181 -3.3146 2.00000 182 -3.2838 2.00000 183 -3.2595 2.00000 184 -3.1993 2.00000 185 -3.1872 2.00000 186 -3.1852 2.00000 187 -3.1651 2.00000 188 -3.1395 2.00000 189 -3.1030 2.00000 190 -3.1013 2.00000 191 -3.0769 2.00000 192 -3.0681 2.00000 193 -2.9966 2.00000 194 -2.9841 2.00000 195 -2.9575 2.00000 196 -2.9351 2.00000 197 -2.9051 2.00000 198 -2.8452 2.00000 199 -2.8141 2.00000 200 -2.7901 2.00000 201 -2.7492 2.00000 202 -2.7379 2.00000 203 -2.6642 2.00000 204 -2.6577 2.00000 205 -2.6228 2.00000 206 -2.5881 2.00000 207 -2.5832 2.00000 208 -2.5685 2.00000 209 -2.4516 2.00000 210 -2.3709 2.00000 211 -2.2751 2.00000 212 -2.2356 2.00000 213 -2.2356 2.00000 214 -2.1983 2.00000 215 -2.1698 2.00000 216 -2.1659 2.00000 217 -2.1602 2.00000 218 -2.0629 2.00000 219 -1.9809 2.00000 220 -1.9781 2.00000 221 -1.9329 2.00000 222 -1.9248 2.00000 223 -1.9067 2.00000 224 -1.8584 2.00000 225 -1.7712 2.00000 226 -1.7432 2.00000 227 -1.7334 2.00000 228 -1.7251 2.00000 229 -1.5355 2.00000 230 -1.5316 2.00000 231 -1.5215 2.00000 232 -1.5050 2.00000 233 -1.4680 2.00000 234 -1.4552 2.00000 235 -1.3776 2.00000 236 -1.3472 2.00000 237 -1.2847 2.00000 238 -1.2506 2.00000 239 -1.2394 2.00000 240 -1.2033 2.00000 241 -1.1819 2.00000 242 -1.1707 2.00000 243 -1.1448 2.00000 244 -1.1425 2.00000 245 -1.1270 2.00000 246 -1.1213 2.00000 247 -1.0515 2.00000 248 -1.0400 2.00000 249 -1.0391 2.00000 250 -1.0374 2.00000 251 -1.0113 2.00000 252 -0.9573 2.00000 253 -0.9476 2.00000 254 -0.9428 2.00000 255 -0.9405 2.00000 256 -0.9339 2.00000 257 -0.9112 2.00000 258 -0.9046 2.00000 259 -0.8990 2.00000 260 -0.8823 2.00000 261 -0.8586 2.00000 262 -0.8465 2.00000 263 -0.8403 2.00000 264 -0.8138 2.00000 265 -0.8035 2.00000 266 -0.7898 2.00000 267 -0.7608 2.00000 268 -0.7593 2.00000 269 -0.7365 2.00000 270 -0.7276 2.00000 271 -0.6973 2.00000 272 -0.6765 2.00000 273 -0.6566 2.00000 274 -0.6547 2.00000 275 -0.6315 2.00000 276 -0.6010 2.00000 277 -0.5658 2.00000 278 -0.5223 2.00000 279 -0.3119 2.00000 280 -0.2993 2.00000 281 5.5591 0.00000 282 5.7062 0.00000 283 6.0063 0.00000 284 6.0639 0.00000 285 6.1049 0.00000 286 6.1880 0.00000 287 6.4509 0.00000 288 6.6620 0.00000 289 6.9983 0.00000 290 7.0285 0.00000 291 7.1208 0.00000 292 7.1714 0.00000 293 7.2121 0.00000 294 7.3487 0.00000 295 7.3967 0.00000 296 7.3969 0.00000 297 7.4147 0.00000 298 7.4238 0.00000 299 7.4768 0.00000 300 7.5848 0.00000 301 7.5883 0.00000 302 7.6856 0.00000 303 7.7517 0.00000 304 7.7874 0.00000 305 7.7959 0.00000 306 7.8183 0.00000 307 7.8464 0.00000 308 7.8933 0.00000 309 7.9769 0.00000 310 7.9913 0.00000 311 8.0092 0.00000 312 8.0581 0.00000 313 8.0868 0.00000 314 8.1122 0.00000 315 8.1238 0.00000 316 8.1381 0.00000 317 8.2093 0.00000 318 8.2208 0.00000 319 8.2474 0.00000 320 8.2869 0.00000 321 8.2959 0.00000 322 8.3417 0.00000 323 8.3851 0.00000 324 8.4182 0.00000 325 8.4314 0.00000 326 8.4408 0.00000 327 8.4784 0.00000 328 8.4845 0.00000 329 8.5403 0.00000 330 8.5640 0.00000 331 8.5717 0.00000 332 8.6324 0.00000 333 8.6621 0.00000 334 8.7540 0.00000 335 8.7580 0.00000 336 8.7735 0.00000 337 8.8031 0.00000 338 8.8405 0.00000 339 8.8444 0.00000 340 8.8610 0.00000 341 8.9196 0.00000 342 8.9458 0.00000 343 8.9603 0.00000 344 9.0586 0.00000 345 9.0605 0.00000 346 9.1320 0.00000 347 9.1447 0.00000 348 9.1607 0.00000 349 9.2089 0.00000 350 9.2306 0.00000 351 9.2770 0.00000 352 9.2977 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.145 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.145 -2.157 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.732 -0.000 -0.000 -16.486 -0.000 -0.000 -0.000 -0.001 -0.000 -16.735 0.002 -0.000 -16.489 0.002 -0.002 -0.002 -0.000 0.002 -16.734 -0.000 0.002 -16.488 -0.000 -0.000 -16.486 -0.000 -0.000 -16.237 -0.000 -0.000 -0.000 -0.001 -0.000 -16.489 0.002 -0.000 -16.240 0.002 -0.002 -0.002 -0.000 0.002 -16.488 -0.000 0.002 -16.239 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.007 -0.031 0.000 0.007 0.032 0.000 0.000 0.001 -0.001 0.001 -0.006 0.220 0.000 0.046 0.025 0.000 -0.041 -0.008 0.000 0.000 -0.000 0.000 -0.001 0.000 0.000 3.429 0.000 0.000 -1.396 0.000 0.000 0.036 0.000 0.000 0.000 0.000 -0.007 0.046 0.000 3.209 0.040 0.000 -1.215 -0.025 0.000 0.000 0.025 -0.014 -0.002 -0.031 0.025 0.000 0.040 3.281 0.000 -0.025 -1.274 0.000 0.000 -0.021 -0.010 -0.007 0.000 0.000 -1.396 0.000 0.000 1.376 0.000 0.000 -0.028 -0.001 0.000 0.000 0.000 0.007 -0.041 0.000 -1.215 -0.025 0.000 1.231 0.010 0.000 0.000 -0.021 0.015 0.002 0.032 -0.008 0.000 -0.025 -1.274 0.000 0.010 1.277 0.000 0.000 0.016 0.009 0.009 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.025 -0.021 0.000 -0.021 0.016 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.010 0.000 0.015 0.009 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.002 -0.007 0.000 0.002 0.009 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2999405 Edisp (eV): -12.73683 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.76313 1161.76313 1161.76313 Ewald -5520.79500 -8413.07669 -7177.26711 0.00000 0.00000 401.90565 Hartree 5753.59219 3852.94800 4369.83373 -0.00002 0.00002 265.58125 E(xc) -2509.78338 -2514.41093 -2510.33243 0.00015 0.00003 1.34434 Local -8529.64694 -3953.03120 -5469.72101 0.00179 -0.00002 -641.51034 n-local -688.18682 -697.40070 -687.06641 -0.01464 -0.00012 -1.95109 augment 157.57333 171.14935 155.02997 -0.00165 0.00000 -0.70913 Kinetic 10188.77649 10407.61376 10169.90739 0.06157 0.00218 -25.11289 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.80058 -15.07496 -13.75616 -0.00000 0.00000 0.38010 ------------------------------------------------------------------------------------- Total -0.50758 0.47977 -1.60889 0.00000 0.00000 -0.07210 in kB -0.54715 0.51718 -1.73432 0.00000 0.00000 -0.07772 external pressure = -0.59 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.30 direct lattice vectors reciprocal lattice vectors 19.815832059 0.000000000 -0.176630433 0.050507547 -0.062985998 0.004806984 9.907916029 7.938272244 -0.088315217 0.000000000 0.125971996 0.000000000 -0.900024357 0.000000000 9.456661450 0.000943374 0.000000000 0.105835348 length of vectors 19.816619250 12.696092542 9.499394171 0.080878646 0.125971996 0.105839553 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.123E+03 -.176E-05 0.488E+02 0.122E+03 0.239E-13 -.491E+02 0.733E+00 0.000E+00 0.212E+00 0.246E-02 0.238E-06 0.243E-02 0.123E+03 0.176E-05 -.488E+02 -.122E+03 -.236E-12 0.491E+02 -.733E+00 0.000E+00 -.212E+00 -.246E-02 -.238E-06 -.243E-02 -.136E+03 0.727E-06 0.654E+02 0.135E+03 0.243E-10 -.652E+02 0.332E+00 0.847E-21 -.170E+00 -.298E-02 -.643E-06 0.241E-02 0.136E+03 -.727E-06 -.654E+02 -.135E+03 -.228E-10 0.652E+02 -.332E+00 -.847E-21 0.170E+00 0.298E-02 0.643E-06 -.241E-02 -.343E+02 -.754E+02 -.611E+02 0.338E+02 0.749E+02 0.616E+02 0.429E+00 0.517E+00 -.382E+00 -.118E-02 0.302E-02 -.366E-02 0.343E+02 -.754E+02 0.611E+02 -.338E+02 0.749E+02 -.616E+02 -.429E+00 0.517E+00 0.382E+00 0.118E-02 0.302E-02 0.366E-02 0.343E+02 0.754E+02 0.611E+02 -.338E+02 -.749E+02 -.616E+02 -.429E+00 -.517E+00 0.382E+00 0.118E-02 -.302E-02 0.366E-02 -.343E+02 0.754E+02 -.611E+02 0.338E+02 -.749E+02 0.616E+02 0.429E+00 -.517E+00 -.382E+00 -.118E-02 -.302E-02 -.366E-02 -.683E-12 -.218E-13 -.221E-11 0.206E-12 -.115E-12 -.207E-12 -.858E-27 0.000E+00 -.202E-27 0.648E-12 0.489E-12 0.223E-12 0.256E-13 0.996E-13 0.186E-14 0.213E-12 0.657E-13 -.754E-13 0.139E-27 0.000E+00 0.000E+00 -.995E-12 -.671E-12 0.292E-12 -.659E-13 -.201E-13 -.426E-13 -.451E-12 -.737E-13 -.527E-12 -.202E-27 0.000E+00 0.000E+00 -.189E-12 0.242E-12 -.173E-11 -.465E-12 -.425E-12 0.180E-11 0.297E-13 0.506E-12 0.328E-12 -.202E-27 0.000E+00 0.000E+00 -.101E-11 -.587E-12 0.230E-12 -.554E+00 -.148E+01 -.325E+00 0.471E+00 0.158E+01 0.990E-01 0.408E-01 -.663E-01 0.229E+00 -.250E-03 -.152E-02 0.502E-03 0.554E+00 -.148E+01 0.325E+00 -.471E+00 0.158E+01 -.990E-01 -.408E-01 -.663E-01 -.229E+00 0.250E-03 -.152E-02 -.502E-03 0.554E+00 0.148E+01 0.325E+00 -.471E+00 -.158E+01 -.990E-01 -.408E-01 0.663E-01 -.229E+00 0.250E-03 0.152E-02 -.502E-03 -.554E+00 0.148E+01 -.325E+00 0.471E+00 -.158E+01 0.990E-01 0.408E-01 0.663E-01 0.229E+00 -.250E-03 0.152E-02 0.502E-03 -.486E+02 0.162E+01 -.605E+01 0.473E+02 -.322E+01 0.651E+01 0.124E+01 0.158E+01 -.439E+00 0.553E-03 -.351E-02 0.143E-02 0.486E+02 0.162E+01 0.605E+01 -.473E+02 -.322E+01 -.651E+01 -.124E+01 0.158E+01 0.439E+00 -.553E-03 -.351E-02 -.143E-02 0.486E+02 -.162E+01 0.605E+01 -.473E+02 0.322E+01 -.651E+01 -.124E+01 -.158E+01 0.439E+00 -.553E-03 0.351E-02 -.143E-02 -.486E+02 -.162E+01 -.605E+01 0.473E+02 0.322E+01 0.651E+01 0.124E+01 -.158E+01 -.439E+00 0.553E-03 0.351E-02 0.143E-02 0.537E+02 -.133E+01 0.883E+01 -.564E+02 0.295E+01 -.910E+01 0.269E+01 -.168E+01 0.318E+00 0.125E-02 -.313E-02 0.983E-03 -.537E+02 -.133E+01 -.883E+01 0.564E+02 0.295E+01 0.910E+01 -.269E+01 -.168E+01 -.318E+00 -.126E-02 -.313E-02 -.983E-03 -.537E+02 0.133E+01 -.883E+01 0.564E+02 -.295E+01 0.910E+01 -.269E+01 0.168E+01 -.318E+00 -.125E-02 0.313E-02 -.983E-03 0.537E+02 0.133E+01 0.883E+01 -.564E+02 -.295E+01 -.910E+01 0.269E+01 0.168E+01 0.318E+00 0.126E-02 0.313E-02 0.983E-03 0.152E+01 0.643E-05 -.477E+02 -.185E+01 0.478E-11 0.479E+02 0.326E+00 0.542E-19 -.140E+00 0.879E-04 -.580E-06 0.431E-02 -.152E+01 -.643E-05 0.477E+02 0.185E+01 -.545E-11 -.479E+02 -.326E+00 -.542E-19 0.140E+00 -.879E-04 0.580E-06 -.431E-02 0.325E+02 0.311E-06 0.635E+02 -.331E+02 -.171E-11 -.640E+02 0.607E+00 -.271E-19 0.528E+00 -.316E-02 -.294E-06 -.830E-03 -.325E+02 -.311E-06 -.635E+02 0.331E+02 0.185E-11 0.640E+02 -.607E+00 0.271E-19 -.528E+00 0.316E-02 0.294E-06 0.830E-03 0.208E+02 -.787E+02 0.297E+02 -.212E+02 0.788E+02 -.301E+02 0.402E+00 -.912E-01 0.362E+00 0.197E-02 -.602E-03 0.279E-03 -.208E+02 -.787E+02 -.297E+02 0.212E+02 0.788E+02 0.301E+02 -.402E+00 -.912E-01 -.362E+00 -.197E-02 -.603E-03 -.279E-03 -.208E+02 0.787E+02 -.297E+02 0.212E+02 -.788E+02 0.301E+02 -.402E+00 0.912E-01 -.362E+00 -.197E-02 0.602E-03 -.279E-03 0.208E+02 0.787E+02 0.297E+02 -.212E+02 -.788E+02 -.301E+02 0.402E+00 0.912E-01 0.362E+00 0.197E-02 0.603E-03 0.279E-03 0.182E+02 -.226E+03 0.967E+02 -.275E+02 0.262E+03 -.116E+03 0.939E+01 -.360E+02 0.196E+02 -.135E-03 -.290E-02 -.133E-02 -.182E+02 -.226E+03 -.967E+02 0.275E+02 0.262E+03 0.116E+03 -.939E+01 -.360E+02 -.196E+02 0.135E-03 -.290E-02 0.133E-02 -.182E+02 0.226E+03 -.967E+02 0.275E+02 -.262E+03 0.116E+03 -.939E+01 0.360E+02 -.196E+02 0.135E-03 0.290E-02 0.133E-02 0.182E+02 0.226E+03 0.967E+02 -.275E+02 -.262E+03 -.116E+03 0.939E+01 0.360E+02 0.196E+02 -.135E-03 0.290E-02 -.133E-02 0.111E+02 0.222E+03 0.109E+03 -.184E+02 -.258E+03 -.132E+03 0.731E+01 0.363E+02 0.224E+02 -.162E-02 -.634E-02 0.751E-03 -.111E+02 0.222E+03 -.109E+03 0.184E+02 -.258E+03 0.132E+03 -.731E+01 0.363E+02 -.224E+02 0.162E-02 -.634E-02 -.751E-03 -.111E+02 -.222E+03 -.109E+03 0.184E+02 0.258E+03 0.132E+03 -.731E+01 -.363E+02 -.224E+02 0.162E-02 0.634E-02 -.751E-03 0.111E+02 -.222E+03 0.109E+03 -.184E+02 0.258E+03 -.132E+03 0.731E+01 -.363E+02 0.224E+02 -.162E-02 0.634E-02 0.751E-03 0.445E+02 0.988E+01 -.226E+03 -.597E+02 -.113E+02 0.267E+03 0.153E+02 0.143E+01 -.410E+02 0.551E-03 -.326E-02 0.136E-03 -.445E+02 0.988E+01 0.226E+03 0.597E+02 -.113E+02 -.267E+03 -.153E+02 0.143E+01 0.410E+02 -.551E-03 -.326E-02 -.136E-03 -.445E+02 -.988E+01 0.226E+03 0.597E+02 0.113E+02 -.267E+03 -.153E+02 -.143E+01 0.410E+02 -.551E-03 0.326E-02 -.136E-03 0.445E+02 -.988E+01 -.226E+03 -.597E+02 0.113E+02 0.267E+03 0.153E+02 -.143E+01 -.410E+02 0.551E-03 0.326E-02 0.136E-03 -.647E+01 -.199E+03 0.106E+03 -.189E+01 0.233E+03 -.123E+03 0.843E+01 -.345E+02 0.177E+02 -.274E-03 0.112E-03 0.126E-02 0.647E+01 -.199E+03 -.106E+03 0.189E+01 0.233E+03 0.123E+03 -.843E+01 -.345E+02 -.177E+02 0.274E-03 0.113E-03 -.126E-02 0.647E+01 0.199E+03 -.106E+03 0.189E+01 -.233E+03 0.123E+03 -.843E+01 0.345E+02 -.177E+02 0.274E-03 -.112E-03 -.126E-02 -.647E+01 0.199E+03 0.106E+03 -.189E+01 -.233E+03 -.123E+03 0.843E+01 0.345E+02 0.177E+02 -.274E-03 -.113E-03 0.126E-02 0.689E+01 0.192E+03 0.108E+03 -.178E+02 -.223E+03 -.124E+03 0.110E+02 0.315E+02 0.167E+02 -.609E-03 -.223E-02 -.136E-02 -.689E+01 0.192E+03 -.108E+03 0.178E+02 -.223E+03 0.124E+03 -.110E+02 0.315E+02 -.167E+02 0.609E-03 -.223E-02 0.135E-02 -.689E+01 -.192E+03 -.108E+03 0.178E+02 0.223E+03 0.124E+03 -.110E+02 -.315E+02 -.167E+02 0.609E-03 0.223E-02 0.136E-02 0.689E+01 -.192E+03 0.108E+03 -.178E+02 0.223E+03 -.124E+03 0.110E+02 -.315E+02 0.167E+02 -.609E-03 0.223E-02 -.135E-02 0.218E+02 -.103E+02 -.221E+03 -.348E+02 0.111E+02 0.260E+03 0.131E+02 -.834E+00 -.393E+02 -.104E-02 -.347E-02 0.215E-02 -.218E+02 -.103E+02 0.221E+03 0.348E+02 0.111E+02 -.260E+03 -.131E+02 -.834E+00 0.393E+02 0.104E-02 -.347E-02 -.215E-02 -.218E+02 0.103E+02 0.221E+03 0.348E+02 -.111E+02 -.260E+03 -.131E+02 0.834E+00 0.393E+02 0.104E-02 0.347E-02 -.215E-02 0.218E+02 0.103E+02 -.221E+03 -.348E+02 -.111E+02 0.260E+03 0.131E+02 0.834E+00 -.393E+02 -.104E-02 0.347E-02 0.215E-02 -.240E+03 -.477E+02 -.197E+02 0.280E+03 0.540E+02 0.253E+02 -.402E+02 -.625E+01 -.562E+01 0.401E-02 -.155E-02 0.147E-02 0.240E+03 -.477E+02 0.197E+02 -.280E+03 0.540E+02 -.253E+02 0.402E+02 -.625E+01 0.562E+01 -.401E-02 -.155E-02 -.147E-02 0.240E+03 0.477E+02 0.197E+02 -.280E+03 -.540E+02 -.253E+02 0.402E+02 0.625E+01 0.562E+01 -.401E-02 0.155E-02 -.147E-02 -.240E+03 0.477E+02 -.197E+02 0.280E+03 -.540E+02 0.253E+02 -.402E+02 0.625E+01 -.562E+01 0.401E-02 0.155E-02 0.147E-02 -.277E+03 0.244E+02 -.160E+01 0.324E+03 -.272E+02 0.244E+01 -.472E+02 0.282E+01 -.853E+00 -.372E-03 -.230E-02 -.205E-03 0.277E+03 0.244E+02 0.160E+01 -.324E+03 -.272E+02 -.244E+01 0.472E+02 0.282E+01 0.853E+00 0.372E-03 -.230E-02 0.205E-03 0.277E+03 -.244E+02 0.160E+01 -.324E+03 0.272E+02 -.244E+01 0.472E+02 -.282E+01 0.853E+00 0.372E-03 0.230E-02 0.205E-03 -.277E+03 -.244E+02 -.160E+01 0.324E+03 0.272E+02 0.244E+01 -.472E+02 -.282E+01 -.853E+00 -.372E-03 0.230E-02 -.205E-03 -.152E+02 0.339E-05 -.114E+03 0.110E+01 0.655E-11 0.823E+02 0.140E+02 -.271E-19 0.319E+02 -.280E-02 -.336E-06 0.233E-02 0.152E+02 -.339E-05 0.114E+03 -.110E+01 -.660E-11 -.823E+02 -.140E+02 0.271E-19 -.319E+02 0.280E-02 0.336E-06 -.233E-02 -.127E+01 0.774E-05 -.101E+03 -.129E+01 0.240E-11 0.675E+02 0.258E+01 -.271E-19 0.332E+02 0.245E-02 -.452E-07 -.708E-05 0.127E+01 -.774E-05 0.101E+03 0.129E+01 -.290E-11 -.675E+02 -.258E+01 0.271E-19 -.332E+02 -.245E-02 0.452E-07 0.708E-05 0.254E+02 0.511E+02 -.327E+01 -.297E+02 -.187E+02 -.512E+01 0.428E+01 -.323E+02 0.845E+01 -.212E-02 0.443E-03 -.135E-02 -.254E+02 0.511E+02 0.327E+01 0.297E+02 -.187E+02 0.512E+01 -.428E+01 -.323E+02 -.845E+01 0.212E-02 0.443E-03 0.135E-02 -.254E+02 -.511E+02 0.327E+01 0.297E+02 0.187E+02 0.512E+01 -.428E+01 0.323E+02 -.845E+01 0.212E-02 -.443E-03 0.135E-02 0.254E+02 -.511E+02 -.327E+01 -.297E+02 0.187E+02 -.512E+01 0.428E+01 0.323E+02 0.845E+01 -.212E-02 -.443E-03 -.135E-02 0.219E+02 -.114E+03 0.130E+03 -.604E+02 0.110E+03 -.142E+03 0.385E+02 0.420E+01 0.118E+02 0.944E-03 -.393E-02 -.134E-02 -.219E+02 -.114E+03 -.130E+03 0.604E+02 0.110E+03 0.142E+03 -.385E+02 0.420E+01 -.118E+02 -.945E-03 -.393E-02 0.134E-02 -.219E+02 0.114E+03 -.130E+03 0.604E+02 -.110E+03 0.142E+03 -.385E+02 -.420E+01 -.118E+02 -.944E-03 0.393E-02 0.134E-02 0.219E+02 0.114E+03 0.130E+03 -.604E+02 -.110E+03 -.142E+03 0.385E+02 -.420E+01 0.118E+02 0.945E-03 0.393E-02 -.134E-02 0.207E+02 0.948E+02 0.111E+03 -.566E+02 -.814E+02 -.113E+03 0.359E+02 -.135E+02 0.150E+01 0.212E-02 -.294E-02 -.147E-02 -.207E+02 0.948E+02 -.111E+03 0.566E+02 -.814E+02 0.113E+03 -.359E+02 -.135E+02 -.150E+01 -.212E-02 -.294E-02 0.147E-02 -.207E+02 -.948E+02 -.111E+03 0.566E+02 0.814E+02 0.113E+03 -.359E+02 0.135E+02 -.150E+01 -.212E-02 0.294E-02 0.147E-02 0.207E+02 -.948E+02 0.111E+03 -.566E+02 0.814E+02 -.113E+03 0.359E+02 0.135E+02 0.150E+01 0.212E-02 0.294E-02 -.147E-02 -.215E+02 0.290E+02 -.267E+02 0.434E+02 -.704E+01 0.397E+02 -.219E+02 -.220E+02 -.130E+02 0.338E-03 -.291E-02 0.161E-02 0.215E+02 0.290E+02 0.267E+02 -.434E+02 -.704E+01 -.397E+02 0.219E+02 -.220E+02 0.130E+02 -.338E-03 -.291E-02 -.161E-02 0.215E+02 -.290E+02 0.267E+02 -.434E+02 0.704E+01 -.397E+02 0.219E+02 0.220E+02 0.130E+02 -.338E-03 0.291E-02 -.161E-02 -.215E+02 -.290E+02 -.267E+02 0.434E+02 0.704E+01 0.397E+02 -.219E+02 0.220E+02 -.130E+02 0.338E-03 0.291E-02 0.161E-02 0.374E+02 -.285E-06 -.496E+02 -.661E+02 -.334E-11 0.271E+02 0.287E+02 0.000E+00 0.225E+02 0.256E-02 -.856E-07 -.219E-02 -.374E+02 0.285E-06 0.496E+02 0.661E+02 0.308E-11 -.271E+02 -.287E+02 0.000E+00 -.225E+02 -.256E-02 0.856E-07 0.219E-02 -.732E+02 0.376E-05 -.341E+02 0.812E+02 0.110E-11 0.355E+02 -.786E+01 -.106E-21 -.136E+01 -.271E-03 -.997E-07 0.322E-03 0.732E+02 -.376E-05 0.341E+02 -.812E+02 -.119E-11 -.355E+02 0.786E+01 0.106E-21 0.136E+01 0.271E-03 0.997E-07 -.322E-03 0.298E+02 0.527E-06 -.924E+02 -.336E+02 0.673E-12 0.100E+03 0.386E+01 -.339E-20 -.751E+01 -.662E-04 0.271E-07 0.474E-03 -.298E+02 -.527E-06 0.924E+02 0.336E+02 -.669E-12 -.100E+03 -.386E+01 0.339E-20 0.751E+01 0.662E-04 -.271E-07 -.474E-03 -.515E+02 -.464E-06 -.405E+02 0.581E+02 -.758E-13 0.436E+02 -.660E+01 0.000E+00 -.312E+01 0.802E-03 -.247E-07 -.127E-04 0.515E+02 0.464E-06 0.405E+02 -.581E+02 -.710E-13 -.436E+02 0.660E+01 0.000E+00 0.312E+01 -.802E-03 0.247E-07 0.127E-04 0.503E+02 0.284E-05 -.850E+02 -.558E+02 0.336E-12 0.914E+02 0.547E+01 0.424E-21 -.639E+01 0.264E-03 0.331E-07 -.364E-03 -.503E+02 -.284E-05 0.850E+02 0.558E+02 -.287E-12 -.914E+02 -.547E+01 -.424E-21 0.639E+01 -.264E-03 -.331E-07 0.364E-03 -.337E+02 0.293E+02 -.481E+02 0.379E+02 -.313E+02 0.533E+02 -.419E+01 0.208E+01 -.514E+01 -.488E-03 0.127E-03 -.559E-03 0.337E+02 0.293E+02 0.481E+02 -.379E+02 -.313E+02 -.533E+02 0.419E+01 0.208E+01 0.514E+01 0.488E-03 0.127E-03 0.559E-03 0.337E+02 -.293E+02 0.481E+02 -.379E+02 0.313E+02 -.533E+02 0.419E+01 -.208E+01 0.514E+01 0.488E-03 -.127E-03 0.559E-03 -.337E+02 -.293E+02 -.481E+02 0.379E+02 0.313E+02 0.533E+02 -.419E+01 -.208E+01 -.514E+01 -.488E-03 -.127E-03 -.559E-03 0.418E+02 0.633E+02 0.225E+02 -.462E+02 -.693E+02 -.248E+02 0.428E+01 0.595E+01 0.230E+01 -.539E-03 -.132E-03 -.313E-03 -.418E+02 0.633E+02 -.225E+02 0.462E+02 -.693E+02 0.248E+02 -.428E+01 0.595E+01 -.230E+01 0.539E-03 -.132E-03 0.313E-03 -.418E+02 -.633E+02 -.225E+02 0.462E+02 0.693E+02 0.248E+02 -.428E+01 -.595E+01 -.230E+01 0.539E-03 0.132E-03 0.313E-03 0.418E+02 -.633E+02 0.225E+02 -.462E+02 0.693E+02 -.248E+02 0.428E+01 -.595E+01 0.230E+01 -.539E-03 0.132E-03 -.313E-03 -.582E+02 -.165E+02 0.533E+02 0.647E+02 0.156E+02 -.580E+02 -.646E+01 0.912E+00 0.473E+01 -.322E-04 -.443E-03 0.249E-03 0.582E+02 -.165E+02 -.533E+02 -.647E+02 0.156E+02 0.580E+02 0.646E+01 0.912E+00 -.473E+01 0.322E-04 -.443E-03 -.249E-03 0.582E+02 0.165E+02 -.533E+02 -.647E+02 -.156E+02 0.580E+02 0.646E+01 -.912E+00 -.473E+01 0.322E-04 0.443E-03 -.249E-03 -.582E+02 0.165E+02 0.533E+02 0.647E+02 -.156E+02 -.580E+02 -.646E+01 -.912E+00 0.473E+01 -.322E-04 0.443E-03 0.249E-03 -.318E+02 -.462E+02 -.244E+02 0.343E+02 0.496E+02 0.309E+02 -.259E+01 -.348E+01 -.655E+01 0.138E-03 -.567E-03 0.727E-04 0.318E+02 -.462E+02 0.244E+02 -.343E+02 0.496E+02 -.309E+02 0.259E+01 -.348E+01 0.655E+01 -.138E-03 -.567E-03 -.727E-04 0.318E+02 0.462E+02 0.244E+02 -.343E+02 -.496E+02 -.309E+02 0.259E+01 0.348E+01 0.655E+01 -.138E-03 0.567E-03 -.727E-04 -.318E+02 0.462E+02 -.244E+02 0.343E+02 -.496E+02 0.309E+02 -.259E+01 0.348E+01 -.655E+01 0.138E-03 0.567E-03 0.727E-04 -.490E+02 0.290E+02 0.664E+02 0.543E+02 -.299E+02 -.729E+02 -.521E+01 0.875E+00 0.653E+01 -.199E-03 -.685E-03 -.358E-03 0.490E+02 0.290E+02 -.664E+02 -.543E+02 -.299E+02 0.729E+02 0.521E+01 0.875E+00 -.653E+01 0.199E-03 -.685E-03 0.358E-03 0.490E+02 -.290E+02 -.664E+02 -.543E+02 0.299E+02 0.729E+02 0.521E+01 -.875E+00 -.653E+01 0.199E-03 0.685E-03 0.358E-03 -.490E+02 -.290E+02 0.664E+02 0.543E+02 0.299E+02 -.729E+02 -.521E+01 -.875E+00 0.653E+01 -.199E-03 0.685E-03 -.358E-03 -.320E+02 0.478E+02 -.216E+02 0.348E+02 -.516E+02 0.277E+02 -.282E+01 0.376E+01 -.621E+01 -.208E-03 -.455E-03 -.203E-03 0.320E+02 0.478E+02 0.216E+02 -.348E+02 -.516E+02 -.277E+02 0.282E+01 0.376E+01 0.621E+01 0.208E-03 -.455E-03 0.203E-03 0.320E+02 -.478E+02 0.216E+02 -.348E+02 0.516E+02 -.277E+02 0.282E+01 -.376E+01 0.621E+01 0.208E-03 0.455E-03 0.203E-03 -.320E+02 -.478E+02 -.216E+02 0.348E+02 0.516E+02 0.277E+02 -.282E+01 -.376E+01 -.621E+01 -.208E-03 0.455E-03 -.203E-03 -.325E+01 0.799E+02 -.438E+00 0.394E+01 -.876E+02 -.387E+00 -.719E+00 0.765E+01 0.840E+00 -.180E-03 -.233E-03 0.237E-03 0.325E+01 0.799E+02 0.438E+00 -.394E+01 -.876E+02 0.387E+00 0.719E+00 0.765E+01 -.840E+00 0.180E-03 -.233E-03 -.237E-03 0.325E+01 -.799E+02 0.438E+00 -.394E+01 0.876E+02 0.387E+00 0.719E+00 -.765E+01 -.840E+00 0.180E-03 0.233E-03 -.237E-03 -.325E+01 -.799E+02 -.438E+00 0.394E+01 0.876E+02 -.387E+00 -.719E+00 -.765E+01 0.840E+00 -.180E-03 0.233E-03 0.237E-03 0.462E+02 -.120E+02 0.201E+02 -.531E+02 0.139E+02 -.236E+02 0.689E+01 -.188E+01 0.357E+01 -.474E-04 -.636E-03 0.303E-03 -.462E+02 -.120E+02 -.201E+02 0.531E+02 0.139E+02 0.236E+02 -.689E+01 -.188E+01 -.357E+01 0.474E-04 -.636E-03 -.303E-03 -.462E+02 0.120E+02 -.201E+02 0.531E+02 -.139E+02 0.236E+02 -.689E+01 0.188E+01 -.357E+01 0.474E-04 0.636E-03 -.303E-03 0.462E+02 0.120E+02 0.201E+02 -.531E+02 -.139E+02 -.236E+02 0.689E+01 0.188E+01 0.357E+01 -.474E-04 0.636E-03 0.303E-03 -.589E+02 0.312E-05 0.150E+02 0.660E+02 -.679E-12 -.174E+02 -.708E+01 0.169E-20 0.241E+01 0.369E-03 -.243E-07 -.238E-03 0.589E+02 -.312E-05 -.150E+02 -.660E+02 0.629E-12 0.174E+02 0.708E+01 -.169E-20 -.241E+01 -.369E-03 0.243E-07 0.238E-03 0.118E+02 -.782E-06 -.783E+02 -.121E+02 -.233E-12 0.863E+02 0.265E+00 0.000E+00 -.806E+01 0.610E-03 0.501E-07 -.507E-03 -.118E+02 0.782E-06 0.783E+02 0.121E+02 0.960E-12 -.863E+02 -.265E+00 0.000E+00 0.806E+01 -.610E-03 -.501E-07 0.507E-03 ----------------------------------------------------------------------------------------------- -.853E-10 0.315E-10 -.233E-10 -.586E-13 -.550E-12 -.583E-12 0.107E-13 -.355E-14 -.124E-13 -.158E-12 -.141E-11 0.303E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47323 0.00000 3.94680 -0.020633 -0.000000 -0.043781 5.44257 0.00000 5.33323 0.020633 -0.000000 0.043781 2.89706 0.00000 8.61807 -0.003707 -0.000000 0.044513 16.01875 0.00000 0.66196 0.003707 -0.000000 -0.044513 22.95260 4.89330 7.76604 -0.014857 0.030028 -0.019604 15.77904 4.89330 1.33736 0.014857 0.030028 0.019604 5.87113 3.04497 1.42567 0.014857 -0.030028 0.019604 13.04468 3.04497 7.85436 -0.014857 -0.030028 -0.019604 9.45790 0.00000 4.64002 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50395 3.96914 4.68417 0.000000 -0.000000 0.000000 14.41186 3.96914 4.59586 0.000000 -0.000000 0.000000 19.64192 4.00574 2.17744 -0.036707 0.015523 0.005815 19.08972 4.00574 6.92596 0.036707 0.015523 -0.005815 9.18181 3.93253 7.01428 0.036707 -0.015523 -0.005815 9.73400 3.93253 2.26575 -0.036707 -0.015523 0.005815 21.28241 5.24973 4.70158 -0.038897 -0.027361 0.041643 17.44922 5.24973 4.40182 0.038897 -0.027361 -0.041643 7.54131 2.68855 4.49014 0.038897 0.027361 -0.041643 11.37450 2.68855 4.78989 -0.038897 0.027361 0.041643 17.00074 2.73744 9.22432 0.048106 -0.065298 0.018198 21.73090 2.73744 -0.12092 -0.048106 -0.065298 -0.018198 11.82299 5.20083 -0.03260 -0.048106 0.065298 -0.018198 7.09282 5.20083 9.31263 0.048106 0.065298 0.018198 3.92834 0.00000 2.42058 -0.012275 -0.000000 0.023074 14.98747 0.00000 6.85945 0.012275 -0.000000 -0.023074 2.13064 0.00000 5.52162 0.017748 -0.000000 0.015126 16.78517 0.00000 3.75841 -0.017748 -0.000000 -0.015126 23.37691 6.16061 1.12104 -0.010034 -0.011297 0.004499 15.35473 6.16061 7.98236 0.010034 -0.011297 -0.004499 5.44682 1.77766 8.07068 0.010034 0.011297 -0.004499 13.46899 1.77766 1.20935 -0.010034 0.011297 0.004499 20.38233 3.87967 8.49249 0.006239 -0.080530 0.046168 18.34931 3.87967 0.61091 -0.006239 -0.080530 -0.046168 8.44140 4.05861 0.69923 -0.006239 0.080530 -0.046168 10.47441 4.05861 8.58081 0.006239 0.080530 0.046168 20.90683 4.13647 3.80179 -0.028866 -0.027184 0.021074 17.82481 4.13647 5.30161 0.028866 -0.027184 -0.021074 7.91690 3.80180 5.38993 0.028866 0.027184 -0.021074 10.99891 3.80180 3.89010 -0.028866 0.027184 0.021074 20.66369 5.07177 6.02836 0.024460 -0.009810 -0.049520 18.06795 5.07177 3.07504 -0.024460 -0.009810 0.049520 8.16003 2.86650 3.16335 -0.024460 0.009810 0.049520 10.75578 2.86650 6.11668 0.024460 0.009810 -0.049520 20.84892 6.55045 4.08932 0.017864 0.004450 -0.037183 17.88272 6.55045 5.01408 -0.017864 0.004450 0.037183 7.97480 1.38783 5.10240 -0.017864 -0.004450 0.037183 10.94100 1.38783 4.17763 0.017864 -0.004450 -0.037183 20.29387 1.45482 8.72859 0.029844 0.092647 0.051462 18.43777 1.45482 0.37481 -0.029844 0.092647 -0.051462 8.52986 6.48345 0.46312 -0.029844 -0.092647 -0.051462 10.38595 6.48345 8.81691 0.029844 -0.092647 0.051462 21.19360 2.92027 1.25556 0.036136 -0.026763 -0.002685 17.53804 2.92027 7.84784 -0.036136 -0.026763 0.002685 7.63013 5.01800 7.93615 -0.036136 0.026763 0.002685 11.28568 5.01800 1.34388 0.036136 0.026763 -0.002685 22.76665 5.32060 4.85059 -0.042211 0.026238 -0.040629 15.96499 5.32060 4.25281 0.042211 0.026238 0.040629 6.05708 2.61767 4.34113 0.042211 -0.026238 0.040629 12.85873 2.61767 4.93890 -0.042211 -0.026238 -0.040629 3.38210 2.65416 0.06731 0.026679 0.023093 0.029682 15.53371 2.65416 9.21272 -0.026679 0.023093 -0.029682 25.44162 5.28411 9.12441 -0.026679 -0.023093 -0.029682 13.29002 5.28411 -0.02101 0.026679 -0.023093 0.029682 0.82015 0.00000 1.88744 -0.153241 -0.000000 0.083585 18.09566 0.00000 7.39259 0.153241 -0.000000 -0.083585 9.98188 0.00000 6.60782 0.005041 -0.000000 -0.015434 8.93393 0.00000 2.67221 -0.005041 -0.000000 0.015434 3.57668 2.68037 5.99789 0.036307 0.064928 0.039305 15.33913 2.68037 3.28214 -0.036307 0.064928 -0.039305 25.24705 5.25790 3.19383 -0.036307 -0.064928 -0.039305 13.48459 5.25790 5.90957 0.036307 -0.064928 0.039305 20.37186 5.79706 1.43022 0.045256 0.048470 0.048018 18.35978 5.79706 7.67318 -0.045256 0.048470 -0.048018 8.45187 2.14121 7.76150 -0.045256 -0.048470 -0.048018 10.46394 2.14121 1.51853 0.045256 -0.048470 0.048018 19.69132 2.18075 6.14550 0.032638 -0.042662 0.054567 19.04032 2.18075 2.95790 -0.032638 -0.042662 -0.054567 9.13240 5.75752 3.04621 -0.032638 0.042662 -0.054567 9.78341 5.75752 6.23382 0.032638 0.042662 0.054567 3.59859 3.00116 3.11195 0.034668 -0.034858 0.015224 15.31721 3.00116 6.16808 -0.034668 -0.034858 -0.015224 25.22513 4.93711 6.07977 -0.034668 0.034858 -0.015224 13.50651 4.93711 3.02364 0.034668 0.034858 0.015224 12.21482 0.00000 7.95508 -0.015235 -0.000000 0.047074 6.70098 0.00000 1.32495 0.015235 -0.000000 -0.047074 1.78660 0.00000 2.06837 0.075576 -0.000000 -0.013868 17.12921 0.00000 7.21166 -0.075576 -0.000000 0.013868 0.38533 0.00000 2.75750 0.029673 -0.000000 0.007631 18.53047 0.00000 6.52253 -0.029673 -0.000000 -0.007631 10.88051 0.00000 7.04855 -0.040102 -0.000000 -0.055845 8.03530 0.00000 2.23148 0.040102 -0.000000 0.055845 9.35356 0.00000 7.34934 0.028494 -0.000000 -0.020473 9.56225 0.00000 1.93069 -0.028494 -0.000000 0.020473 4.17929 2.35410 6.73648 -0.008674 0.021272 0.002573 14.73651 2.35410 2.54355 0.008674 0.021272 -0.002573 24.64443 5.58418 2.45523 0.008674 -0.021272 -0.002573 14.08721 5.58418 6.64817 -0.008674 -0.021272 0.002573 3.03852 1.89943 5.71248 -0.044646 -0.055489 0.012766 15.87729 1.89943 3.56755 0.044646 -0.055489 -0.012766 25.78520 6.03884 3.47924 0.044646 0.055489 -0.012766 12.94644 6.03884 5.62416 -0.044646 0.055489 0.012766 21.17327 5.68756 0.86955 -0.000502 -0.002098 0.028771 17.55837 5.68756 8.23385 0.000502 -0.002098 -0.028771 7.65046 2.25071 8.32217 0.000502 0.002098 -0.028771 11.26535 2.25071 0.95786 -0.000502 0.002098 0.028771 20.71765 6.23105 2.24975 -0.083738 -0.028786 -0.054879 18.01399 6.23105 6.85365 0.083738 -0.028786 0.054879 8.10608 1.70723 6.94197 0.083738 0.028786 0.054879 10.80973 1.70723 2.33806 -0.083738 0.028786 -0.054879 20.31276 2.07560 5.40243 0.093129 0.016877 -0.012302 18.41888 2.07560 3.70097 -0.093129 0.016877 0.012302 8.51097 5.86267 3.78928 -0.093129 -0.016877 0.012302 10.40484 5.86267 5.49075 0.093129 -0.016877 -0.012302 20.07358 1.69896 6.92319 -0.042656 0.009688 -0.099363 18.65806 1.69896 2.18021 0.042656 0.009688 0.099363 8.75014 6.23931 2.26852 0.042656 -0.009688 0.099363 10.16566 6.23931 7.01151 -0.042656 -0.009688 -0.099363 3.68295 2.02153 2.99939 -0.005688 0.012554 0.027118 15.23285 2.02153 6.28064 0.005688 0.012554 -0.027118 25.14077 5.91674 6.19232 0.005688 -0.012554 -0.027118 13.59087 5.91674 2.91108 -0.005688 -0.012554 0.027118 22.56085 3.22006 2.49149 0.009598 0.002279 0.004422 16.17079 3.22006 6.61191 -0.009598 0.002279 -0.004422 6.26288 4.71821 6.70022 -0.009598 -0.002279 -0.004422 12.65293 4.71821 2.57981 0.009598 -0.002279 0.004422 13.16241 0.00000 7.66047 0.002649 -0.000000 -0.023657 5.75340 0.00000 1.61956 -0.002649 -0.000000 0.023657 12.20683 0.00000 8.93832 -0.016806 -0.000000 -0.063606 6.70898 0.00000 0.34171 0.016806 -0.000000 0.063606 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0330371178 eV energy without entropy= -689.0330371178 energy(sigma->0) = -689.03303712 d Force = 0.5907427E-02[ 0.492E-02, 0.690E-02] d Energy = 0.6085539E-02-0.178E-03 d Force = 0.6655166E+00[ 0.659E+00, 0.672E+00] d Ewald = 0.3822955E+01-0.316E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006086 1 .order -0.006133 -0.007212 -0.005054 (g-gl).g = 0.524E-01 g.g = 0.532E-01 gl.gl = 0.301E-01 g(Force) = 0.512E-01 g(Stress)= 0.200E-02 ortho =-0.171E-03 gamma = 1.74242 trial = 0.13639 opt step = 0.45575 (harmonic = 0.45575) maximal distance =0.01935214 next E = -689.039001 (d E = -0.01205) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1825047E-01 (-0.7113393E+00) number of electron 560.0000001 magnetization augmentation part 35.0840312 magnetization free energy = -0.676277945353E+03 energy without entropy= -0.676277945353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1167689E-01 (-0.1658954E-01) number of electron 560.0000001 magnetization augmentation part 35.1128694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0238 1.0238 free energy = -0.676289622241E+03 energy without entropy= -0.676289622241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1040153E-02 (-0.3356410E-03) number of electron 560.0000001 magnetization augmentation part 35.1202110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 1.0501 1.8151 free energy = -0.676288582088E+03 energy without entropy= -0.676288582088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1220607E-03 (-0.1858647E-03) number of electron 560.0000001 magnetization augmentation part 35.1170375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 2.0835 1.0614 1.0614 free energy = -0.676288460027E+03 energy without entropy= -0.676288460027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2812532E-04 (-0.2878338E-04) number of electron 560.0000001 magnetization augmentation part 35.1155712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 2.2329 0.8706 1.1850 1.1850 free energy = -0.676288488152E+03 energy without entropy= -0.676288488152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.8967087E-05 (-0.4927633E-05) number of electron 560.0000001 magnetization augmentation part 35.1155712 magnetization free energy = -0.676288497120E+03 energy without entropy= -0.676288497120E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2774 2 -35.2774 3 -34.9593 4 -34.9593 5 -34.8224 6 -34.8224 7 -34.8224 8 -34.8224 9 -38.8141 10 -38.9645 11 -38.8129 12 -38.8129 13 -38.8397 14 -38.8397 15 -38.8397 16 -38.8397 17 -94.9689 18 -94.9689 19 -94.9689 20 -94.9689 21 -94.7442 22 -94.7442 23 -94.7442 24 -94.7442 25 -93.7358 26 -93.7358 27 -93.2112 28 -93.2112 29 -93.0360 30 -93.0360 31 -93.0360 32 -93.0360 33 -74.3253 34 -74.3253 35 -74.3253 36 -74.3253 37 -74.4866 38 -74.4866 39 -74.4866 40 -74.4866 41 -74.4672 42 -74.4672 43 -74.4672 44 -74.4672 45 -74.6216 46 -74.6216 47 -74.6216 48 -74.6216 49 -74.5126 50 -74.5126 51 -74.5126 52 -74.5126 53 -74.3918 54 -74.3918 55 -74.3918 56 -74.3918 57 -74.5637 58 -74.5637 59 -74.5637 60 -74.5637 61 -74.0689 62 -74.0689 63 -74.0689 64 -74.0689 65 -74.9548 66 -74.9548 67 -74.5156 68 -74.5156 69 -74.8982 70 -74.8982 71 -74.8982 72 -74.8982 73 -74.8374 74 -74.8374 75 -74.8374 76 -74.8374 77 -75.1070 78 -75.1070 79 -75.1070 80 -75.1070 81 -74.9423 82 -74.9423 83 -74.9423 84 -74.9423 85 -74.8051 86 -74.8051 87 -38.4047 88 -38.4047 89 -38.8319 90 -38.8319 91 -37.6669 92 -37.6669 93 -38.6134 94 -38.6134 95 -38.0294 96 -38.0294 97 -38.0294 98 -38.0294 99 -38.3703 100 -38.3703 101 -38.3703 102 -38.3703 103 -38.3158 104 -38.3158 105 -38.3158 106 -38.3158 107 -38.4168 108 -38.4168 109 -38.4168 110 -38.4168 111 -38.8465 112 -38.8465 113 -38.8465 114 -38.8465 115 -38.5131 116 -38.5131 117 -38.5131 118 -38.5131 119 -38.4642 120 -38.4641 121 -38.4642 122 -38.4641 123 -38.2657 124 -38.2657 125 -38.2657 126 -38.2657 127 -38.3110 128 -38.3110 129 -38.4404 130 -38.4404 E-fermi : -0.0284 XC(G=0): -8.6815 alpha+bet : -7.9343 Fermi energy: -0.0284392626 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0012 2.00000 2 -28.0012 2.00000 3 -27.6985 2.00000 4 -27.6984 2.00000 5 -27.5592 2.00000 6 -27.5591 2.00000 7 -27.5515 2.00000 8 -27.5514 2.00000 9 -23.4276 2.00000 10 -23.4171 2.00000 11 -23.3668 2.00000 12 -23.3625 2.00000 13 -23.1765 2.00000 14 -23.1712 2.00000 15 -23.1111 2.00000 16 -23.1065 2.00000 17 -19.8847 2.00000 18 -19.8459 2.00000 19 -19.8302 2.00000 20 -19.7943 2.00000 21 -19.7393 2.00000 22 -19.7189 2.00000 23 -19.7015 2.00000 24 -19.6972 2.00000 25 -19.6414 2.00000 26 -19.6327 2.00000 27 -19.6095 2.00000 28 -19.6078 2.00000 29 -19.6007 2.00000 30 -19.5752 2.00000 31 -19.5388 2.00000 32 -19.5357 2.00000 33 -19.5077 2.00000 34 -19.5056 2.00000 35 -19.4676 2.00000 36 -19.4608 2.00000 37 -19.2524 2.00000 38 -19.2133 2.00000 39 -19.2024 2.00000 40 -19.1964 2.00000 41 -19.1725 2.00000 42 -19.1687 2.00000 43 -19.1674 2.00000 44 -19.1597 2.00000 45 -19.1517 2.00000 46 -19.1007 2.00000 47 -19.0878 2.00000 48 -19.0422 2.00000 49 -19.0285 2.00000 50 -19.0232 2.00000 51 -19.0072 2.00000 52 -18.9915 2.00000 53 -18.9846 2.00000 54 -18.9756 2.00000 55 -18.9284 2.00000 56 -18.9203 2.00000 57 -18.9099 2.00000 58 -18.9044 2.00000 59 -18.8678 2.00000 60 -18.8453 2.00000 61 -18.8060 2.00000 62 -18.7808 2.00000 63 -13.4095 2.00000 64 -13.4079 2.00000 65 -12.8296 2.00000 66 -12.8231 2.00000 67 -12.7791 2.00000 68 -12.7759 2.00000 69 -12.6680 2.00000 70 -12.6638 2.00000 71 -11.5182 2.00000 72 -11.5179 2.00000 73 -11.5083 2.00000 74 -11.5064 2.00000 75 -11.4716 2.00000 76 -11.4715 2.00000 77 -11.2314 2.00000 78 -11.2299 2.00000 79 -11.2055 2.00000 80 -11.2005 2.00000 81 -11.1923 2.00000 82 -11.1920 2.00000 83 -11.1483 2.00000 84 -11.1394 2.00000 85 -11.1113 2.00000 86 -11.1052 2.00000 87 -11.0797 2.00000 88 -11.0756 2.00000 89 -11.0556 2.00000 90 -11.0503 2.00000 91 -11.0497 2.00000 92 -11.0463 2.00000 93 -11.0323 2.00000 94 -11.0313 2.00000 95 -9.4487 2.00000 96 -9.2779 2.00000 97 -9.2614 2.00000 98 -9.1257 2.00000 99 -9.0742 2.00000 100 -8.8833 2.00000 101 -8.8666 2.00000 102 -8.7110 2.00000 103 -7.9711 2.00000 104 -7.8166 2.00000 105 -7.7795 2.00000 106 -7.6677 2.00000 107 -7.6558 2.00000 108 -7.6187 2.00000 109 -7.5992 2.00000 110 -7.5766 2.00000 111 -7.4975 2.00000 112 -7.4944 2.00000 113 -7.4761 2.00000 114 -7.4660 2.00000 115 -7.4143 2.00000 116 -7.3684 2.00000 117 -7.3666 2.00000 118 -7.3486 2.00000 119 -7.3083 2.00000 120 -7.3009 2.00000 121 -7.2985 2.00000 122 -7.2723 2.00000 123 -7.1826 2.00000 124 -7.0568 2.00000 125 -7.0241 2.00000 126 -6.9767 2.00000 127 -6.9574 2.00000 128 -6.8661 2.00000 129 -6.7791 2.00000 130 -6.7627 2.00000 131 -6.6475 2.00000 132 -6.6467 2.00000 133 -6.6344 2.00000 134 -6.5942 2.00000 135 -6.5734 2.00000 136 -6.4616 2.00000 137 -6.3967 2.00000 138 -6.3857 2.00000 139 -6.3320 2.00000 140 -6.2476 2.00000 141 -6.2455 2.00000 142 -6.2220 2.00000 143 -6.0924 2.00000 144 -6.0825 2.00000 145 -5.9809 2.00000 146 -5.9723 2.00000 147 -5.7770 2.00000 148 -5.7354 2.00000 149 -5.2989 2.00000 150 -5.2683 2.00000 151 -5.0579 2.00000 152 -5.0158 2.00000 153 -4.9063 2.00000 154 -4.8968 2.00000 155 -4.8496 2.00000 156 -4.7939 2.00000 157 -4.7715 2.00000 158 -4.6384 2.00000 159 -4.5305 2.00000 160 -4.5254 2.00000 161 -4.5130 2.00000 162 -4.4478 2.00000 163 -4.3954 2.00000 164 -4.3560 2.00000 165 -4.3398 2.00000 166 -4.2845 2.00000 167 -4.1813 2.00000 168 -4.1715 2.00000 169 -3.7535 2.00000 170 -3.7397 2.00000 171 -3.7243 2.00000 172 -3.6484 2.00000 173 -3.6290 2.00000 174 -3.6027 2.00000 175 -3.5324 2.00000 176 -3.5050 2.00000 177 -3.4701 2.00000 178 -3.4344 2.00000 179 -3.3997 2.00000 180 -3.3195 2.00000 181 -3.2888 2.00000 182 -3.2777 2.00000 183 -3.2771 2.00000 184 -3.2491 2.00000 185 -3.1874 2.00000 186 -3.1819 2.00000 187 -3.1540 2.00000 188 -3.1369 2.00000 189 -3.1296 2.00000 190 -3.0940 2.00000 191 -3.0380 2.00000 192 -2.9988 2.00000 193 -2.9636 2.00000 194 -2.9289 2.00000 195 -2.9211 2.00000 196 -2.8701 2.00000 197 -2.8462 2.00000 198 -2.8353 2.00000 199 -2.8222 2.00000 200 -2.7792 2.00000 201 -2.7741 2.00000 202 -2.6797 2.00000 203 -2.6287 2.00000 204 -2.6191 2.00000 205 -2.5782 2.00000 206 -2.5677 2.00000 207 -2.5438 2.00000 208 -2.5133 2.00000 209 -2.4177 2.00000 210 -2.4044 2.00000 211 -2.2894 2.00000 212 -2.2572 2.00000 213 -2.2269 2.00000 214 -2.2235 2.00000 215 -2.1701 2.00000 216 -2.1548 2.00000 217 -2.1512 2.00000 218 -2.1100 2.00000 219 -2.0669 2.00000 220 -2.0083 2.00000 221 -1.9528 2.00000 222 -1.9219 2.00000 223 -1.9017 2.00000 224 -1.8269 2.00000 225 -1.7492 2.00000 226 -1.7458 2.00000 227 -1.7193 2.00000 228 -1.6784 2.00000 229 -1.5640 2.00000 230 -1.5564 2.00000 231 -1.5242 2.00000 232 -1.5064 2.00000 233 -1.4840 2.00000 234 -1.4813 2.00000 235 -1.3567 2.00000 236 -1.3288 2.00000 237 -1.2708 2.00000 238 -1.2396 2.00000 239 -1.2008 2.00000 240 -1.1879 2.00000 241 -1.1733 2.00000 242 -1.1595 2.00000 243 -1.1465 2.00000 244 -1.1340 2.00000 245 -1.1240 2.00000 246 -1.0847 2.00000 247 -1.0690 2.00000 248 -1.0438 2.00000 249 -1.0394 2.00000 250 -1.0346 2.00000 251 -1.0090 2.00000 252 -0.9865 2.00000 253 -0.9477 2.00000 254 -0.9452 2.00000 255 -0.9351 2.00000 256 -0.9330 2.00000 257 -0.9119 2.00000 258 -0.8934 2.00000 259 -0.8818 2.00000 260 -0.8717 2.00000 261 -0.8579 2.00000 262 -0.8381 2.00000 263 -0.8106 2.00000 264 -0.8043 2.00000 265 -0.7746 2.00000 266 -0.7644 2.00000 267 -0.7487 2.00000 268 -0.7325 2.00000 269 -0.7250 2.00000 270 -0.7197 2.00000 271 -0.6631 2.00000 272 -0.6343 2.00000 273 -0.6339 2.00000 274 -0.6268 2.00000 275 -0.5868 2.00000 276 -0.5757 2.00000 277 -0.5702 2.00000 278 -0.5375 2.00000 279 -0.2962 2.00000 280 -0.2919 2.00000 281 4.6914 0.00000 282 5.8308 0.00000 283 6.0598 0.00000 284 6.3378 0.00000 285 6.4856 0.00000 286 6.6268 0.00000 287 6.6990 0.00000 288 6.7178 0.00000 289 6.8692 0.00000 290 6.9648 0.00000 291 7.0761 0.00000 292 7.1147 0.00000 293 7.1403 0.00000 294 7.2559 0.00000 295 7.2828 0.00000 296 7.3203 0.00000 297 7.3688 0.00000 298 7.4880 0.00000 299 7.5432 0.00000 300 7.6344 0.00000 301 7.6790 0.00000 302 7.6877 0.00000 303 7.7308 0.00000 304 7.7822 0.00000 305 7.7976 0.00000 306 7.8804 0.00000 307 7.8941 0.00000 308 7.9123 0.00000 309 7.9511 0.00000 310 8.0132 0.00000 311 8.0410 0.00000 312 8.0926 0.00000 313 8.0964 0.00000 314 8.1228 0.00000 315 8.1577 0.00000 316 8.1601 0.00000 317 8.1794 0.00000 318 8.2037 0.00000 319 8.2231 0.00000 320 8.2647 0.00000 321 8.2675 0.00000 322 8.3287 0.00000 323 8.3439 0.00000 324 8.4243 0.00000 325 8.4518 0.00000 326 8.4547 0.00000 327 8.5059 0.00000 328 8.5519 0.00000 329 8.5966 0.00000 330 8.6403 0.00000 331 8.6587 0.00000 332 8.6588 0.00000 333 8.6602 0.00000 334 8.7239 0.00000 335 8.7360 0.00000 336 8.7771 0.00000 337 8.8126 0.00000 338 8.8452 0.00000 339 8.8974 0.00000 340 8.9069 0.00000 341 8.9083 0.00000 342 8.9664 0.00000 343 8.9849 0.00000 344 9.0186 0.00000 345 9.0235 0.00000 346 9.0704 0.00000 347 9.1139 0.00000 348 9.1310 0.00000 349 9.1533 0.00000 350 9.1870 0.00000 351 9.2265 0.00000 352 9.2940 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0012 2.00000 2 -28.0012 2.00000 3 -27.6984 2.00000 4 -27.6984 2.00000 5 -27.5591 2.00000 6 -27.5591 2.00000 7 -27.5515 2.00000 8 -27.5515 2.00000 9 -23.4268 2.00000 10 -23.4179 2.00000 11 -23.3676 2.00000 12 -23.3617 2.00000 13 -23.1771 2.00000 14 -23.1706 2.00000 15 -23.1105 2.00000 16 -23.1071 2.00000 17 -19.8846 2.00000 18 -19.8448 2.00000 19 -19.8305 2.00000 20 -19.7966 2.00000 21 -19.7316 2.00000 22 -19.7251 2.00000 23 -19.7043 2.00000 24 -19.6919 2.00000 25 -19.6424 2.00000 26 -19.6379 2.00000 27 -19.6125 2.00000 28 -19.6096 2.00000 29 -19.5964 2.00000 30 -19.5705 2.00000 31 -19.5401 2.00000 32 -19.5348 2.00000 33 -19.5071 2.00000 34 -19.5066 2.00000 35 -19.4643 2.00000 36 -19.4639 2.00000 37 -19.2500 2.00000 38 -19.2149 2.00000 39 -19.1997 2.00000 40 -19.1985 2.00000 41 -19.1758 2.00000 42 -19.1757 2.00000 43 -19.1623 2.00000 44 -19.1611 2.00000 45 -19.1543 2.00000 46 -19.0976 2.00000 47 -19.0787 2.00000 48 -19.0386 2.00000 49 -19.0318 2.00000 50 -19.0216 2.00000 51 -19.0137 2.00000 52 -18.9922 2.00000 53 -18.9851 2.00000 54 -18.9748 2.00000 55 -18.9294 2.00000 56 -18.9195 2.00000 57 -18.9087 2.00000 58 -18.9051 2.00000 59 -18.8678 2.00000 60 -18.8451 2.00000 61 -18.8058 2.00000 62 -18.7811 2.00000 63 -13.4087 2.00000 64 -13.4087 2.00000 65 -12.8269 2.00000 66 -12.8261 2.00000 67 -12.7778 2.00000 68 -12.7771 2.00000 69 -12.6659 2.00000 70 -12.6655 2.00000 71 -11.5183 2.00000 72 -11.5180 2.00000 73 -11.5077 2.00000 74 -11.5069 2.00000 75 -11.4716 2.00000 76 -11.4714 2.00000 77 -11.2307 2.00000 78 -11.2306 2.00000 79 -11.2042 2.00000 80 -11.2038 2.00000 81 -11.1918 2.00000 82 -11.1912 2.00000 83 -11.1440 2.00000 84 -11.1439 2.00000 85 -11.1081 2.00000 86 -11.1080 2.00000 87 -11.0776 2.00000 88 -11.0775 2.00000 89 -11.0539 2.00000 90 -11.0536 2.00000 91 -11.0474 2.00000 92 -11.0473 2.00000 93 -11.0318 2.00000 94 -11.0318 2.00000 95 -9.4338 2.00000 96 -9.3237 2.00000 97 -9.2380 2.00000 98 -9.1269 2.00000 99 -9.0345 2.00000 100 -8.9508 2.00000 101 -8.8133 2.00000 102 -8.7297 2.00000 103 -7.9580 2.00000 104 -7.8461 2.00000 105 -7.7807 2.00000 106 -7.6655 2.00000 107 -7.6359 2.00000 108 -7.6148 2.00000 109 -7.5903 2.00000 110 -7.5900 2.00000 111 -7.5111 2.00000 112 -7.5009 2.00000 113 -7.4475 2.00000 114 -7.4372 2.00000 115 -7.4089 2.00000 116 -7.3881 2.00000 117 -7.3646 2.00000 118 -7.3610 2.00000 119 -7.3204 2.00000 120 -7.3162 2.00000 121 -7.2779 2.00000 122 -7.2635 2.00000 123 -7.1521 2.00000 124 -7.0717 2.00000 125 -7.0290 2.00000 126 -7.0111 2.00000 127 -6.9659 2.00000 128 -6.9140 2.00000 129 -6.7351 2.00000 130 -6.7286 2.00000 131 -6.6948 2.00000 132 -6.6456 2.00000 133 -6.6073 2.00000 134 -6.5953 2.00000 135 -6.5370 2.00000 136 -6.4562 2.00000 137 -6.4340 2.00000 138 -6.4044 2.00000 139 -6.3058 2.00000 140 -6.2566 2.00000 141 -6.2376 2.00000 142 -6.2318 2.00000 143 -6.0872 2.00000 144 -6.0855 2.00000 145 -5.9806 2.00000 146 -5.9700 2.00000 147 -5.7658 2.00000 148 -5.7464 2.00000 149 -5.2887 2.00000 150 -5.2772 2.00000 151 -5.0755 2.00000 152 -5.0114 2.00000 153 -4.9193 2.00000 154 -4.8673 2.00000 155 -4.8479 2.00000 156 -4.7921 2.00000 157 -4.7263 2.00000 158 -4.6920 2.00000 159 -4.5462 2.00000 160 -4.5292 2.00000 161 -4.4523 2.00000 162 -4.4443 2.00000 163 -4.3933 2.00000 164 -4.3903 2.00000 165 -4.3207 2.00000 166 -4.3159 2.00000 167 -4.1894 2.00000 168 -4.1699 2.00000 169 -3.7627 2.00000 170 -3.7576 2.00000 171 -3.7000 2.00000 172 -3.6507 2.00000 173 -3.6351 2.00000 174 -3.5666 2.00000 175 -3.5653 2.00000 176 -3.5072 2.00000 177 -3.4795 2.00000 178 -3.4463 2.00000 179 -3.3738 2.00000 180 -3.3495 2.00000 181 -3.2923 2.00000 182 -3.2737 2.00000 183 -3.2555 2.00000 184 -3.2296 2.00000 185 -3.1879 2.00000 186 -3.1703 2.00000 187 -3.1659 2.00000 188 -3.1439 2.00000 189 -3.1206 2.00000 190 -3.0938 2.00000 191 -3.0466 2.00000 192 -2.9713 2.00000 193 -2.9687 2.00000 194 -2.9217 2.00000 195 -2.9209 2.00000 196 -2.8926 2.00000 197 -2.8778 2.00000 198 -2.8600 2.00000 199 -2.8096 2.00000 200 -2.7719 2.00000 201 -2.7067 2.00000 202 -2.7034 2.00000 203 -2.6274 2.00000 204 -2.6089 2.00000 205 -2.5803 2.00000 206 -2.5722 2.00000 207 -2.5286 2.00000 208 -2.5163 2.00000 209 -2.4309 2.00000 210 -2.3994 2.00000 211 -2.2793 2.00000 212 -2.2777 2.00000 213 -2.2075 2.00000 214 -2.2040 2.00000 215 -2.1809 2.00000 216 -2.1622 2.00000 217 -2.1497 2.00000 218 -2.1114 2.00000 219 -2.0825 2.00000 220 -2.0384 2.00000 221 -1.9227 2.00000 222 -1.9088 2.00000 223 -1.9019 2.00000 224 -1.8361 2.00000 225 -1.7523 2.00000 226 -1.7516 2.00000 227 -1.7124 2.00000 228 -1.6994 2.00000 229 -1.5559 2.00000 230 -1.5552 2.00000 231 -1.5177 2.00000 232 -1.5133 2.00000 233 -1.4919 2.00000 234 -1.4479 2.00000 235 -1.3516 2.00000 236 -1.3472 2.00000 237 -1.2731 2.00000 238 -1.2231 2.00000 239 -1.1914 2.00000 240 -1.1865 2.00000 241 -1.1853 2.00000 242 -1.1514 2.00000 243 -1.1507 2.00000 244 -1.1300 2.00000 245 -1.1168 2.00000 246 -1.0927 2.00000 247 -1.0867 2.00000 248 -1.0743 2.00000 249 -1.0207 2.00000 250 -1.0141 2.00000 251 -1.0041 2.00000 252 -0.9972 2.00000 253 -0.9696 2.00000 254 -0.9655 2.00000 255 -0.9280 2.00000 256 -0.9248 2.00000 257 -0.9116 2.00000 258 -0.8886 2.00000 259 -0.8857 2.00000 260 -0.8624 2.00000 261 -0.8510 2.00000 262 -0.8239 2.00000 263 -0.7991 2.00000 264 -0.7957 2.00000 265 -0.7872 2.00000 266 -0.7735 2.00000 267 -0.7629 2.00000 268 -0.7353 2.00000 269 -0.7195 2.00000 270 -0.7195 2.00000 271 -0.6947 2.00000 272 -0.6404 2.00000 273 -0.6403 2.00000 274 -0.6195 2.00000 275 -0.5800 2.00000 276 -0.5655 2.00000 277 -0.5606 2.00000 278 -0.5297 2.00000 279 -0.3041 2.00000 280 -0.2986 2.00000 281 5.0623 0.00000 282 5.2011 0.00000 283 6.1474 0.00000 284 6.2381 0.00000 285 6.5031 0.00000 286 6.6839 0.00000 287 6.7020 0.00000 288 6.7360 0.00000 289 6.9347 0.00000 290 6.9938 0.00000 291 7.1609 0.00000 292 7.2039 0.00000 293 7.2907 0.00000 294 7.2977 0.00000 295 7.3250 0.00000 296 7.3290 0.00000 297 7.3983 0.00000 298 7.5281 0.00000 299 7.5552 0.00000 300 7.6040 0.00000 301 7.6418 0.00000 302 7.6574 0.00000 303 7.7179 0.00000 304 7.7588 0.00000 305 7.7745 0.00000 306 7.8290 0.00000 307 7.9053 0.00000 308 7.9140 0.00000 309 7.9209 0.00000 310 7.9613 0.00000 311 7.9746 0.00000 312 8.0223 0.00000 313 8.0606 0.00000 314 8.0917 0.00000 315 8.1249 0.00000 316 8.1505 0.00000 317 8.1663 0.00000 318 8.2048 0.00000 319 8.2441 0.00000 320 8.2608 0.00000 321 8.3255 0.00000 322 8.3690 0.00000 323 8.3824 0.00000 324 8.4379 0.00000 325 8.4499 0.00000 326 8.5002 0.00000 327 8.5090 0.00000 328 8.5130 0.00000 329 8.5555 0.00000 330 8.5670 0.00000 331 8.6011 0.00000 332 8.6363 0.00000 333 8.6628 0.00000 334 8.6888 0.00000 335 8.7133 0.00000 336 8.7555 0.00000 337 8.7905 0.00000 338 8.8607 0.00000 339 8.8843 0.00000 340 8.8922 0.00000 341 8.9585 0.00000 342 8.9620 0.00000 343 8.9950 0.00000 344 9.0237 0.00000 345 9.0242 0.00000 346 9.0715 0.00000 347 9.1161 0.00000 348 9.1669 0.00000 349 9.1846 0.00000 350 9.1988 0.00000 351 9.2381 0.00000 352 9.2439 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0012 2.00000 2 -28.0012 2.00000 3 -27.6984 2.00000 4 -27.6984 2.00000 5 -27.5591 2.00000 6 -27.5591 2.00000 7 -27.5515 2.00000 8 -27.5514 2.00000 9 -23.4260 2.00000 10 -23.4187 2.00000 11 -23.3686 2.00000 12 -23.3608 2.00000 13 -23.1776 2.00000 14 -23.1701 2.00000 15 -23.1100 2.00000 16 -23.1077 2.00000 17 -19.8851 2.00000 18 -19.8458 2.00000 19 -19.8301 2.00000 20 -19.7936 2.00000 21 -19.7260 2.00000 22 -19.7245 2.00000 23 -19.7113 2.00000 24 -19.6951 2.00000 25 -19.6446 2.00000 26 -19.6393 2.00000 27 -19.6107 2.00000 28 -19.6007 2.00000 29 -19.6002 2.00000 30 -19.5735 2.00000 31 -19.5397 2.00000 32 -19.5337 2.00000 33 -19.5089 2.00000 34 -19.5052 2.00000 35 -19.4648 2.00000 36 -19.4636 2.00000 37 -19.2471 2.00000 38 -19.2155 2.00000 39 -19.1995 2.00000 40 -19.1991 2.00000 41 -19.1810 2.00000 42 -19.1796 2.00000 43 -19.1639 2.00000 44 -19.1594 2.00000 45 -19.1548 2.00000 46 -19.0890 2.00000 47 -19.0723 2.00000 48 -19.0391 2.00000 49 -19.0358 2.00000 50 -19.0268 2.00000 51 -19.0132 2.00000 52 -18.9924 2.00000 53 -18.9845 2.00000 54 -18.9751 2.00000 55 -18.9299 2.00000 56 -18.9186 2.00000 57 -18.9081 2.00000 58 -18.9056 2.00000 59 -18.8677 2.00000 60 -18.8451 2.00000 61 -18.8058 2.00000 62 -18.7813 2.00000 63 -13.4094 2.00000 64 -13.4079 2.00000 65 -12.8299 2.00000 66 -12.8230 2.00000 67 -12.7785 2.00000 68 -12.7762 2.00000 69 -12.6682 2.00000 70 -12.6633 2.00000 71 -11.5187 2.00000 72 -11.5177 2.00000 73 -11.5075 2.00000 74 -11.5071 2.00000 75 -11.4716 2.00000 76 -11.4714 2.00000 77 -11.2313 2.00000 78 -11.2300 2.00000 79 -11.2051 2.00000 80 -11.2015 2.00000 81 -11.1929 2.00000 82 -11.1918 2.00000 83 -11.1489 2.00000 84 -11.1387 2.00000 85 -11.1107 2.00000 86 -11.1064 2.00000 87 -11.0800 2.00000 88 -11.0753 2.00000 89 -11.0560 2.00000 90 -11.0498 2.00000 91 -11.0493 2.00000 92 -11.0469 2.00000 93 -11.0321 2.00000 94 -11.0315 2.00000 95 -9.4533 2.00000 96 -9.2662 2.00000 97 -9.2460 2.00000 98 -9.1001 2.00000 99 -9.0971 2.00000 100 -8.9186 2.00000 101 -8.9006 2.00000 102 -8.6627 2.00000 103 -7.9634 2.00000 104 -7.8327 2.00000 105 -7.7873 2.00000 106 -7.6690 2.00000 107 -7.6580 2.00000 108 -7.6219 2.00000 109 -7.6102 2.00000 110 -7.5586 2.00000 111 -7.5028 2.00000 112 -7.4733 2.00000 113 -7.4584 2.00000 114 -7.4287 2.00000 115 -7.4157 2.00000 116 -7.4101 2.00000 117 -7.3603 2.00000 118 -7.3450 2.00000 119 -7.3193 2.00000 120 -7.2956 2.00000 121 -7.2873 2.00000 122 -7.2739 2.00000 123 -7.1879 2.00000 124 -7.0755 2.00000 125 -7.0111 2.00000 126 -6.9932 2.00000 127 -6.9661 2.00000 128 -6.8812 2.00000 129 -6.7957 2.00000 130 -6.7743 2.00000 131 -6.6407 2.00000 132 -6.6386 2.00000 133 -6.6024 2.00000 134 -6.5788 2.00000 135 -6.5434 2.00000 136 -6.4748 2.00000 137 -6.4366 2.00000 138 -6.4039 2.00000 139 -6.3162 2.00000 140 -6.2429 2.00000 141 -6.2330 2.00000 142 -6.2293 2.00000 143 -6.0977 2.00000 144 -6.0783 2.00000 145 -5.9922 2.00000 146 -5.9549 2.00000 147 -5.7586 2.00000 148 -5.7553 2.00000 149 -5.3213 2.00000 150 -5.2302 2.00000 151 -5.0921 2.00000 152 -5.0067 2.00000 153 -4.9263 2.00000 154 -4.8958 2.00000 155 -4.8111 2.00000 156 -4.7891 2.00000 157 -4.7354 2.00000 158 -4.6568 2.00000 159 -4.5916 2.00000 160 -4.5235 2.00000 161 -4.4814 2.00000 162 -4.4126 2.00000 163 -4.3927 2.00000 164 -4.3569 2.00000 165 -4.3421 2.00000 166 -4.3299 2.00000 167 -4.1941 2.00000 168 -4.1682 2.00000 169 -3.7795 2.00000 170 -3.7311 2.00000 171 -3.7237 2.00000 172 -3.6638 2.00000 173 -3.6151 2.00000 174 -3.5946 2.00000 175 -3.5089 2.00000 176 -3.5035 2.00000 177 -3.4998 2.00000 178 -3.4316 2.00000 179 -3.3746 2.00000 180 -3.3640 2.00000 181 -3.3177 2.00000 182 -3.2710 2.00000 183 -3.2539 2.00000 184 -3.2282 2.00000 185 -3.2160 2.00000 186 -3.1500 2.00000 187 -3.1483 2.00000 188 -3.1371 2.00000 189 -3.1155 2.00000 190 -3.0885 2.00000 191 -3.0488 2.00000 192 -2.9995 2.00000 193 -2.9576 2.00000 194 -2.9522 2.00000 195 -2.8962 2.00000 196 -2.8835 2.00000 197 -2.8683 2.00000 198 -2.8489 2.00000 199 -2.7882 2.00000 200 -2.7770 2.00000 201 -2.7199 2.00000 202 -2.6850 2.00000 203 -2.6210 2.00000 204 -2.5907 2.00000 205 -2.5883 2.00000 206 -2.5788 2.00000 207 -2.5723 2.00000 208 -2.5008 2.00000 209 -2.4432 2.00000 210 -2.3903 2.00000 211 -2.3019 2.00000 212 -2.2547 2.00000 213 -2.2000 2.00000 214 -2.1941 2.00000 215 -2.1922 2.00000 216 -2.1687 2.00000 217 -2.1615 2.00000 218 -2.1037 2.00000 219 -2.0519 2.00000 220 -2.0049 2.00000 221 -1.9663 2.00000 222 -1.9152 2.00000 223 -1.9134 2.00000 224 -1.8281 2.00000 225 -1.7616 2.00000 226 -1.7497 2.00000 227 -1.7430 2.00000 228 -1.6861 2.00000 229 -1.5595 2.00000 230 -1.5434 2.00000 231 -1.5177 2.00000 232 -1.5037 2.00000 233 -1.4912 2.00000 234 -1.4442 2.00000 235 -1.3515 2.00000 236 -1.3458 2.00000 237 -1.2822 2.00000 238 -1.2229 2.00000 239 -1.2067 2.00000 240 -1.2007 2.00000 241 -1.2004 2.00000 242 -1.1664 2.00000 243 -1.1396 2.00000 244 -1.1099 2.00000 245 -1.1050 2.00000 246 -1.1020 2.00000 247 -1.0504 2.00000 248 -1.0416 2.00000 249 -1.0349 2.00000 250 -1.0204 2.00000 251 -1.0196 2.00000 252 -0.9907 2.00000 253 -0.9862 2.00000 254 -0.9375 2.00000 255 -0.9272 2.00000 256 -0.9171 2.00000 257 -0.9070 2.00000 258 -0.9068 2.00000 259 -0.9045 2.00000 260 -0.8760 2.00000 261 -0.8495 2.00000 262 -0.8341 2.00000 263 -0.8151 2.00000 264 -0.8070 2.00000 265 -0.8046 2.00000 266 -0.7535 2.00000 267 -0.7374 2.00000 268 -0.7324 2.00000 269 -0.7291 2.00000 270 -0.7002 2.00000 271 -0.6937 2.00000 272 -0.6502 2.00000 273 -0.6325 2.00000 274 -0.6242 2.00000 275 -0.5776 2.00000 276 -0.5769 2.00000 277 -0.5650 2.00000 278 -0.5201 2.00000 279 -0.3021 2.00000 280 -0.2952 2.00000 281 5.2568 0.00000 282 5.4334 0.00000 283 5.4634 0.00000 284 6.0219 0.00000 285 6.6514 0.00000 286 6.6615 0.00000 287 6.8742 0.00000 288 6.9597 0.00000 289 7.0365 0.00000 290 7.0851 0.00000 291 7.0877 0.00000 292 7.1787 0.00000 293 7.3079 0.00000 294 7.3204 0.00000 295 7.3743 0.00000 296 7.3903 0.00000 297 7.3904 0.00000 298 7.4594 0.00000 299 7.4635 0.00000 300 7.5480 0.00000 301 7.6122 0.00000 302 7.7390 0.00000 303 7.7515 0.00000 304 7.8198 0.00000 305 7.8364 0.00000 306 7.8458 0.00000 307 7.8883 0.00000 308 7.8884 0.00000 309 7.9296 0.00000 310 7.9652 0.00000 311 7.9924 0.00000 312 8.0055 0.00000 313 8.0751 0.00000 314 8.0793 0.00000 315 8.1073 0.00000 316 8.1175 0.00000 317 8.1441 0.00000 318 8.1454 0.00000 319 8.1557 0.00000 320 8.2271 0.00000 321 8.2753 0.00000 322 8.3460 0.00000 323 8.3993 0.00000 324 8.4329 0.00000 325 8.4443 0.00000 326 8.5082 0.00000 327 8.5139 0.00000 328 8.5235 0.00000 329 8.5240 0.00000 330 8.6155 0.00000 331 8.6535 0.00000 332 8.6798 0.00000 333 8.6955 0.00000 334 8.7154 0.00000 335 8.7357 0.00000 336 8.7825 0.00000 337 8.7827 0.00000 338 8.8083 0.00000 339 8.8353 0.00000 340 8.8577 0.00000 341 8.9124 0.00000 342 8.9166 0.00000 343 8.9351 0.00000 344 8.9993 0.00000 345 9.0312 0.00000 346 9.0765 0.00000 347 9.1101 0.00000 348 9.1159 0.00000 349 9.1497 0.00000 350 9.1585 0.00000 351 9.2053 0.00000 352 9.2375 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0012 2.00000 2 -28.0012 2.00000 3 -27.6985 2.00000 4 -27.6984 2.00000 5 -27.5591 2.00000 6 -27.5591 2.00000 7 -27.5515 2.00000 8 -27.5514 2.00000 9 -23.4271 2.00000 10 -23.4166 2.00000 11 -23.3665 2.00000 12 -23.3624 2.00000 13 -23.1770 2.00000 14 -23.1717 2.00000 15 -23.1113 2.00000 16 -23.1067 2.00000 17 -19.8971 2.00000 18 -19.8520 2.00000 19 -19.8333 2.00000 20 -19.7699 2.00000 21 -19.7289 2.00000 22 -19.7224 2.00000 23 -19.7189 2.00000 24 -19.6853 2.00000 25 -19.6429 2.00000 26 -19.6378 2.00000 27 -19.6355 2.00000 28 -19.5836 2.00000 29 -19.5832 2.00000 30 -19.5814 2.00000 31 -19.5388 2.00000 32 -19.5338 2.00000 33 -19.5088 2.00000 34 -19.5053 2.00000 35 -19.4672 2.00000 36 -19.4629 2.00000 37 -19.2473 2.00000 38 -19.2115 2.00000 39 -19.2012 2.00000 40 -19.1961 2.00000 41 -19.1728 2.00000 42 -19.1690 2.00000 43 -19.1683 2.00000 44 -19.1596 2.00000 45 -19.1464 2.00000 46 -19.1010 2.00000 47 -19.0829 2.00000 48 -19.0578 2.00000 49 -19.0290 2.00000 50 -19.0129 2.00000 51 -19.0115 2.00000 52 -18.9921 2.00000 53 -18.9884 2.00000 54 -18.9793 2.00000 55 -18.9285 2.00000 56 -18.9202 2.00000 57 -18.9105 2.00000 58 -18.9085 2.00000 59 -18.8664 2.00000 60 -18.8433 2.00000 61 -18.8065 2.00000 62 -18.7815 2.00000 63 -13.4111 2.00000 64 -13.4106 2.00000 65 -12.8304 2.00000 66 -12.8243 2.00000 67 -12.7715 2.00000 68 -12.7710 2.00000 69 -12.6687 2.00000 70 -12.6624 2.00000 71 -11.5191 2.00000 72 -11.5184 2.00000 73 -11.5087 2.00000 74 -11.5067 2.00000 75 -11.4755 2.00000 76 -11.4749 2.00000 77 -11.2308 2.00000 78 -11.2296 2.00000 79 -11.2058 2.00000 80 -11.2006 2.00000 81 -11.1923 2.00000 82 -11.1916 2.00000 83 -11.1500 2.00000 84 -11.1402 2.00000 85 -11.1112 2.00000 86 -11.1051 2.00000 87 -11.0796 2.00000 88 -11.0751 2.00000 89 -11.0547 2.00000 90 -11.0499 2.00000 91 -11.0498 2.00000 92 -11.0476 2.00000 93 -11.0322 2.00000 94 -11.0306 2.00000 95 -9.3883 2.00000 96 -9.2005 2.00000 97 -9.1914 2.00000 98 -9.1741 2.00000 99 -9.0041 2.00000 100 -8.9750 2.00000 101 -8.9572 2.00000 102 -8.8000 2.00000 103 -7.9512 2.00000 104 -7.9045 2.00000 105 -7.8327 2.00000 106 -7.6514 2.00000 107 -7.6509 2.00000 108 -7.6465 2.00000 109 -7.5555 2.00000 110 -7.5505 2.00000 111 -7.5088 2.00000 112 -7.4879 2.00000 113 -7.4690 2.00000 114 -7.4425 2.00000 115 -7.4421 2.00000 116 -7.4037 2.00000 117 -7.3538 2.00000 118 -7.3487 2.00000 119 -7.3466 2.00000 120 -7.2980 2.00000 121 -7.2362 2.00000 122 -7.2267 2.00000 123 -7.1637 2.00000 124 -7.1091 2.00000 125 -7.0458 2.00000 126 -6.9280 2.00000 127 -6.8999 2.00000 128 -6.8937 2.00000 129 -6.7609 2.00000 130 -6.7269 2.00000 131 -6.7030 2.00000 132 -6.6483 2.00000 133 -6.5963 2.00000 134 -6.5656 2.00000 135 -6.5490 2.00000 136 -6.4600 2.00000 137 -6.3656 2.00000 138 -6.3579 2.00000 139 -6.3321 2.00000 140 -6.2855 2.00000 141 -6.2822 2.00000 142 -6.1751 2.00000 143 -6.1493 2.00000 144 -6.1272 2.00000 145 -5.9837 2.00000 146 -5.9624 2.00000 147 -5.7671 2.00000 148 -5.7310 2.00000 149 -5.3007 2.00000 150 -5.2401 2.00000 151 -5.0259 2.00000 152 -5.0233 2.00000 153 -4.9327 2.00000 154 -4.8980 2.00000 155 -4.8140 2.00000 156 -4.8034 2.00000 157 -4.7694 2.00000 158 -4.6331 2.00000 159 -4.5563 2.00000 160 -4.5132 2.00000 161 -4.4958 2.00000 162 -4.4497 2.00000 163 -4.4328 2.00000 164 -4.3653 2.00000 165 -4.3184 2.00000 166 -4.3146 2.00000 167 -4.2627 2.00000 168 -4.2341 2.00000 169 -3.7739 2.00000 170 -3.7389 2.00000 171 -3.7377 2.00000 172 -3.6069 2.00000 173 -3.6021 2.00000 174 -3.5492 2.00000 175 -3.4455 2.00000 176 -3.3957 2.00000 177 -3.3892 2.00000 178 -3.3706 2.00000 179 -3.3486 2.00000 180 -3.3337 2.00000 181 -3.3220 2.00000 182 -3.2497 2.00000 183 -3.2295 2.00000 184 -3.2271 2.00000 185 -3.1711 2.00000 186 -3.1708 2.00000 187 -3.1688 2.00000 188 -3.1283 2.00000 189 -3.1228 2.00000 190 -3.0946 2.00000 191 -3.0920 2.00000 192 -3.0719 2.00000 193 -2.9956 2.00000 194 -2.9881 2.00000 195 -2.9522 2.00000 196 -2.9232 2.00000 197 -2.8780 2.00000 198 -2.8597 2.00000 199 -2.8431 2.00000 200 -2.7979 2.00000 201 -2.7351 2.00000 202 -2.6621 2.00000 203 -2.6428 2.00000 204 -2.6416 2.00000 205 -2.6406 2.00000 206 -2.6254 2.00000 207 -2.5740 2.00000 208 -2.5464 2.00000 209 -2.4186 2.00000 210 -2.4038 2.00000 211 -2.2839 2.00000 212 -2.2329 2.00000 213 -2.2247 2.00000 214 -2.1864 2.00000 215 -2.1862 2.00000 216 -2.1618 2.00000 217 -2.1363 2.00000 218 -2.0628 2.00000 219 -1.9813 2.00000 220 -1.9619 2.00000 221 -1.9377 2.00000 222 -1.9071 2.00000 223 -1.9037 2.00000 224 -1.8523 2.00000 225 -1.7364 2.00000 226 -1.7266 2.00000 227 -1.7244 2.00000 228 -1.7213 2.00000 229 -1.5430 2.00000 230 -1.5390 2.00000 231 -1.5167 2.00000 232 -1.5116 2.00000 233 -1.4979 2.00000 234 -1.4574 2.00000 235 -1.3792 2.00000 236 -1.3591 2.00000 237 -1.2793 2.00000 238 -1.2392 2.00000 239 -1.2075 2.00000 240 -1.1836 2.00000 241 -1.1798 2.00000 242 -1.1429 2.00000 243 -1.1347 2.00000 244 -1.1248 2.00000 245 -1.1083 2.00000 246 -1.0799 2.00000 247 -1.0708 2.00000 248 -1.0581 2.00000 249 -1.0297 2.00000 250 -1.0259 2.00000 251 -0.9971 2.00000 252 -0.9912 2.00000 253 -0.9461 2.00000 254 -0.9331 2.00000 255 -0.9244 2.00000 256 -0.9205 2.00000 257 -0.9163 2.00000 258 -0.9123 2.00000 259 -0.9093 2.00000 260 -0.8851 2.00000 261 -0.8712 2.00000 262 -0.8590 2.00000 263 -0.8289 2.00000 264 -0.8235 2.00000 265 -0.8119 2.00000 266 -0.7743 2.00000 267 -0.7404 2.00000 268 -0.7204 2.00000 269 -0.7198 2.00000 270 -0.7148 2.00000 271 -0.7000 2.00000 272 -0.6563 2.00000 273 -0.6514 2.00000 274 -0.6282 2.00000 275 -0.6147 2.00000 276 -0.5774 2.00000 277 -0.5730 2.00000 278 -0.5342 2.00000 279 -0.3017 2.00000 280 -0.2812 2.00000 281 5.2963 0.00000 282 5.4720 0.00000 283 6.2677 0.00000 284 6.2790 0.00000 285 6.3923 0.00000 286 6.5101 0.00000 287 6.6636 0.00000 288 6.8166 0.00000 289 6.8382 0.00000 290 6.8802 0.00000 291 7.0240 0.00000 292 7.0828 0.00000 293 7.0968 0.00000 294 7.1847 0.00000 295 7.2812 0.00000 296 7.2912 0.00000 297 7.3094 0.00000 298 7.3746 0.00000 299 7.3999 0.00000 300 7.5734 0.00000 301 7.6341 0.00000 302 7.6411 0.00000 303 7.7348 0.00000 304 7.7656 0.00000 305 7.7860 0.00000 306 7.8269 0.00000 307 7.8929 0.00000 308 7.9325 0.00000 309 8.0123 0.00000 310 8.0242 0.00000 311 8.0444 0.00000 312 8.0644 0.00000 313 8.0794 0.00000 314 8.1197 0.00000 315 8.1260 0.00000 316 8.2181 0.00000 317 8.2325 0.00000 318 8.2763 0.00000 319 8.2968 0.00000 320 8.3057 0.00000 321 8.3493 0.00000 322 8.3679 0.00000 323 8.4212 0.00000 324 8.4551 0.00000 325 8.4654 0.00000 326 8.4799 0.00000 327 8.4953 0.00000 328 8.5909 0.00000 329 8.5942 0.00000 330 8.6053 0.00000 331 8.6647 0.00000 332 8.7139 0.00000 333 8.7655 0.00000 334 8.7754 0.00000 335 8.8032 0.00000 336 8.8215 0.00000 337 8.8389 0.00000 338 8.8866 0.00000 339 8.8918 0.00000 340 8.8965 0.00000 341 8.9270 0.00000 342 8.9299 0.00000 343 8.9652 0.00000 344 8.9766 0.00000 345 9.0716 0.00000 346 9.0744 0.00000 347 9.1010 0.00000 348 9.1057 0.00000 349 9.1319 0.00000 350 9.1406 0.00000 351 9.2186 0.00000 352 9.2395 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0012 2.00000 2 -28.0012 2.00000 3 -27.6984 2.00000 4 -27.6984 2.00000 5 -27.5591 2.00000 6 -27.5591 2.00000 7 -27.5515 2.00000 8 -27.5515 2.00000 9 -23.4264 2.00000 10 -23.4175 2.00000 11 -23.3675 2.00000 12 -23.3615 2.00000 13 -23.1776 2.00000 14 -23.1711 2.00000 15 -23.1108 2.00000 16 -23.1073 2.00000 17 -19.8969 2.00000 18 -19.8525 2.00000 19 -19.8334 2.00000 20 -19.7705 2.00000 21 -19.7266 2.00000 22 -19.7235 2.00000 23 -19.7154 2.00000 24 -19.6882 2.00000 25 -19.6495 2.00000 26 -19.6369 2.00000 27 -19.6336 2.00000 28 -19.5861 2.00000 29 -19.5806 2.00000 30 -19.5793 2.00000 31 -19.5409 2.00000 32 -19.5331 2.00000 33 -19.5072 2.00000 34 -19.5070 2.00000 35 -19.4652 2.00000 36 -19.4644 2.00000 37 -19.2444 2.00000 38 -19.2140 2.00000 39 -19.1997 2.00000 40 -19.1972 2.00000 41 -19.1760 2.00000 42 -19.1755 2.00000 43 -19.1632 2.00000 44 -19.1602 2.00000 45 -19.1501 2.00000 46 -19.0970 2.00000 47 -19.0740 2.00000 48 -19.0486 2.00000 49 -19.0435 2.00000 50 -19.0154 2.00000 51 -19.0124 2.00000 52 -18.9910 2.00000 53 -18.9878 2.00000 54 -18.9787 2.00000 55 -18.9295 2.00000 56 -18.9194 2.00000 57 -18.9113 2.00000 58 -18.9077 2.00000 59 -18.8664 2.00000 60 -18.8434 2.00000 61 -18.8063 2.00000 62 -18.7819 2.00000 63 -13.4110 2.00000 64 -13.4107 2.00000 65 -12.8275 2.00000 66 -12.8274 2.00000 67 -12.7715 2.00000 68 -12.7709 2.00000 69 -12.6655 2.00000 70 -12.6653 2.00000 71 -11.5190 2.00000 72 -11.5187 2.00000 73 -11.5080 2.00000 74 -11.5073 2.00000 75 -11.4753 2.00000 76 -11.4750 2.00000 77 -11.2303 2.00000 78 -11.2302 2.00000 79 -11.2044 2.00000 80 -11.2038 2.00000 81 -11.1917 2.00000 82 -11.1911 2.00000 83 -11.1453 2.00000 84 -11.1452 2.00000 85 -11.1081 2.00000 86 -11.1080 2.00000 87 -11.0773 2.00000 88 -11.0772 2.00000 89 -11.0531 2.00000 90 -11.0530 2.00000 91 -11.0481 2.00000 92 -11.0481 2.00000 93 -11.0314 2.00000 94 -11.0313 2.00000 95 -9.3906 2.00000 96 -9.1986 2.00000 97 -9.1865 2.00000 98 -9.1667 2.00000 99 -9.0061 2.00000 100 -8.9868 2.00000 101 -8.9592 2.00000 102 -8.7958 2.00000 103 -7.9515 2.00000 104 -7.9054 2.00000 105 -7.8284 2.00000 106 -7.6687 2.00000 107 -7.6542 2.00000 108 -7.6105 2.00000 109 -7.5777 2.00000 110 -7.5547 2.00000 111 -7.5398 2.00000 112 -7.4888 2.00000 113 -7.4576 2.00000 114 -7.4441 2.00000 115 -7.4093 2.00000 116 -7.3813 2.00000 117 -7.3728 2.00000 118 -7.3642 2.00000 119 -7.3237 2.00000 120 -7.2881 2.00000 121 -7.2365 2.00000 122 -7.2365 2.00000 123 -7.1666 2.00000 124 -7.1156 2.00000 125 -7.0504 2.00000 126 -6.9226 2.00000 127 -6.9076 2.00000 128 -6.8782 2.00000 129 -6.7463 2.00000 130 -6.7453 2.00000 131 -6.7176 2.00000 132 -6.6657 2.00000 133 -6.5893 2.00000 134 -6.5650 2.00000 135 -6.5456 2.00000 136 -6.4779 2.00000 137 -6.3505 2.00000 138 -6.3488 2.00000 139 -6.3099 2.00000 140 -6.2977 2.00000 141 -6.2767 2.00000 142 -6.1771 2.00000 143 -6.1484 2.00000 144 -6.1391 2.00000 145 -5.9754 2.00000 146 -5.9698 2.00000 147 -5.7551 2.00000 148 -5.7427 2.00000 149 -5.2794 2.00000 150 -5.2536 2.00000 151 -5.0439 2.00000 152 -5.0187 2.00000 153 -4.9164 2.00000 154 -4.8866 2.00000 155 -4.8577 2.00000 156 -4.8024 2.00000 157 -4.7077 2.00000 158 -4.6916 2.00000 159 -4.5265 2.00000 160 -4.5025 2.00000 161 -4.4999 2.00000 162 -4.4639 2.00000 163 -4.4035 2.00000 164 -4.3915 2.00000 165 -4.3414 2.00000 166 -4.3200 2.00000 167 -4.2556 2.00000 168 -4.2352 2.00000 169 -3.7900 2.00000 170 -3.7385 2.00000 171 -3.7180 2.00000 172 -3.6110 2.00000 173 -3.5899 2.00000 174 -3.5544 2.00000 175 -3.4548 2.00000 176 -3.4009 2.00000 177 -3.3851 2.00000 178 -3.3497 2.00000 179 -3.3430 2.00000 180 -3.3387 2.00000 181 -3.3280 2.00000 182 -3.2456 2.00000 183 -3.2455 2.00000 184 -3.2153 2.00000 185 -3.1858 2.00000 186 -3.1799 2.00000 187 -3.1736 2.00000 188 -3.1209 2.00000 189 -3.1151 2.00000 190 -3.0976 2.00000 191 -3.0842 2.00000 192 -3.0503 2.00000 193 -3.0193 2.00000 194 -2.9488 2.00000 195 -2.9393 2.00000 196 -2.9252 2.00000 197 -2.8910 2.00000 198 -2.8349 2.00000 199 -2.8222 2.00000 200 -2.7979 2.00000 201 -2.7452 2.00000 202 -2.7377 2.00000 203 -2.6605 2.00000 204 -2.6428 2.00000 205 -2.6152 2.00000 206 -2.5929 2.00000 207 -2.5802 2.00000 208 -2.5742 2.00000 209 -2.4129 2.00000 210 -2.3843 2.00000 211 -2.2693 2.00000 212 -2.2514 2.00000 213 -2.2036 2.00000 214 -2.1995 2.00000 215 -2.1848 2.00000 216 -2.1534 2.00000 217 -2.1486 2.00000 218 -2.0676 2.00000 219 -1.9868 2.00000 220 -1.9667 2.00000 221 -1.9376 2.00000 222 -1.9182 2.00000 223 -1.8948 2.00000 224 -1.8488 2.00000 225 -1.7431 2.00000 226 -1.7344 2.00000 227 -1.7313 2.00000 228 -1.7249 2.00000 229 -1.5422 2.00000 230 -1.5310 2.00000 231 -1.5230 2.00000 232 -1.5096 2.00000 233 -1.4690 2.00000 234 -1.4646 2.00000 235 -1.3844 2.00000 236 -1.3516 2.00000 237 -1.2733 2.00000 238 -1.2567 2.00000 239 -1.1991 2.00000 240 -1.1860 2.00000 241 -1.1667 2.00000 242 -1.1517 2.00000 243 -1.1391 2.00000 244 -1.1231 2.00000 245 -1.1103 2.00000 246 -1.1046 2.00000 247 -1.0693 2.00000 248 -1.0462 2.00000 249 -1.0239 2.00000 250 -1.0205 2.00000 251 -0.9957 2.00000 252 -0.9943 2.00000 253 -0.9605 2.00000 254 -0.9589 2.00000 255 -0.9461 2.00000 256 -0.9314 2.00000 257 -0.9043 2.00000 258 -0.8951 2.00000 259 -0.8897 2.00000 260 -0.8702 2.00000 261 -0.8542 2.00000 262 -0.8466 2.00000 263 -0.8118 2.00000 264 -0.8082 2.00000 265 -0.7977 2.00000 266 -0.7841 2.00000 267 -0.7692 2.00000 268 -0.7535 2.00000 269 -0.7169 2.00000 270 -0.7114 2.00000 271 -0.6858 2.00000 272 -0.6814 2.00000 273 -0.6488 2.00000 274 -0.6284 2.00000 275 -0.6277 2.00000 276 -0.5689 2.00000 277 -0.5662 2.00000 278 -0.5226 2.00000 279 -0.3001 2.00000 280 -0.2958 2.00000 281 5.4627 0.00000 282 5.7157 0.00000 283 5.8498 0.00000 284 5.9197 0.00000 285 6.4469 0.00000 286 6.4944 0.00000 287 6.6604 0.00000 288 6.8113 0.00000 289 6.8260 0.00000 290 6.9433 0.00000 291 7.0599 0.00000 292 7.0988 0.00000 293 7.2247 0.00000 294 7.2680 0.00000 295 7.2911 0.00000 296 7.3388 0.00000 297 7.3823 0.00000 298 7.4725 0.00000 299 7.5258 0.00000 300 7.5813 0.00000 301 7.6078 0.00000 302 7.6163 0.00000 303 7.6435 0.00000 304 7.7771 0.00000 305 7.8156 0.00000 306 7.8814 0.00000 307 7.9026 0.00000 308 7.9232 0.00000 309 7.9501 0.00000 310 7.9790 0.00000 311 8.0521 0.00000 312 8.0773 0.00000 313 8.0887 0.00000 314 8.0907 0.00000 315 8.1657 0.00000 316 8.1906 0.00000 317 8.2054 0.00000 318 8.2094 0.00000 319 8.2417 0.00000 320 8.2478 0.00000 321 8.3764 0.00000 322 8.4023 0.00000 323 8.4176 0.00000 324 8.4283 0.00000 325 8.4615 0.00000 326 8.4765 0.00000 327 8.5089 0.00000 328 8.5545 0.00000 329 8.5555 0.00000 330 8.5617 0.00000 331 8.6541 0.00000 332 8.6757 0.00000 333 8.7010 0.00000 334 8.7355 0.00000 335 8.7506 0.00000 336 8.7898 0.00000 337 8.8157 0.00000 338 8.8385 0.00000 339 8.8909 0.00000 340 8.9116 0.00000 341 8.9268 0.00000 342 9.0041 0.00000 343 9.0587 0.00000 344 9.0704 0.00000 345 9.0777 0.00000 346 9.0993 0.00000 347 9.1451 0.00000 348 9.1594 0.00000 349 9.1633 0.00000 350 9.2243 0.00000 351 9.2393 0.00000 352 9.2447 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0012 2.00000 2 -28.0012 2.00000 3 -27.6984 2.00000 4 -27.6984 2.00000 5 -27.5591 2.00000 6 -27.5591 2.00000 7 -27.5515 2.00000 8 -27.5514 2.00000 9 -23.4255 2.00000 10 -23.4183 2.00000 11 -23.3684 2.00000 12 -23.3606 2.00000 13 -23.1781 2.00000 14 -23.1706 2.00000 15 -23.1102 2.00000 16 -23.1079 2.00000 17 -19.8973 2.00000 18 -19.8521 2.00000 19 -19.8340 2.00000 20 -19.7673 2.00000 21 -19.7274 2.00000 22 -19.7207 2.00000 23 -19.7194 2.00000 24 -19.6917 2.00000 25 -19.6527 2.00000 26 -19.6378 2.00000 27 -19.6220 2.00000 28 -19.5854 2.00000 29 -19.5840 2.00000 30 -19.5831 2.00000 31 -19.5409 2.00000 32 -19.5323 2.00000 33 -19.5082 2.00000 34 -19.5055 2.00000 35 -19.4660 2.00000 36 -19.4633 2.00000 37 -19.2414 2.00000 38 -19.2144 2.00000 39 -19.1986 2.00000 40 -19.1986 2.00000 41 -19.1818 2.00000 42 -19.1793 2.00000 43 -19.1617 2.00000 44 -19.1592 2.00000 45 -19.1525 2.00000 46 -19.0896 2.00000 47 -19.0681 2.00000 48 -19.0527 2.00000 49 -19.0426 2.00000 50 -19.0142 2.00000 51 -19.0132 2.00000 52 -18.9903 2.00000 53 -18.9902 2.00000 54 -18.9807 2.00000 55 -18.9305 2.00000 56 -18.9184 2.00000 57 -18.9126 2.00000 58 -18.9065 2.00000 59 -18.8661 2.00000 60 -18.8436 2.00000 61 -18.8062 2.00000 62 -18.7821 2.00000 63 -13.4113 2.00000 64 -13.4104 2.00000 65 -12.8300 2.00000 66 -12.8248 2.00000 67 -12.7723 2.00000 68 -12.7700 2.00000 69 -12.6686 2.00000 70 -12.6623 2.00000 71 -11.5189 2.00000 72 -11.5189 2.00000 73 -11.5094 2.00000 74 -11.5060 2.00000 75 -11.4753 2.00000 76 -11.4751 2.00000 77 -11.2309 2.00000 78 -11.2295 2.00000 79 -11.2055 2.00000 80 -11.2015 2.00000 81 -11.1925 2.00000 82 -11.1918 2.00000 83 -11.1507 2.00000 84 -11.1395 2.00000 85 -11.1106 2.00000 86 -11.1063 2.00000 87 -11.0800 2.00000 88 -11.0746 2.00000 89 -11.0548 2.00000 90 -11.0497 2.00000 91 -11.0496 2.00000 92 -11.0480 2.00000 93 -11.0322 2.00000 94 -11.0305 2.00000 95 -9.3927 2.00000 96 -9.1959 2.00000 97 -9.1839 2.00000 98 -9.1558 2.00000 99 -9.0163 2.00000 100 -8.9883 2.00000 101 -8.9655 2.00000 102 -8.7917 2.00000 103 -7.9531 2.00000 104 -7.9056 2.00000 105 -7.8261 2.00000 106 -7.6660 2.00000 107 -7.6440 2.00000 108 -7.6164 2.00000 109 -7.6114 2.00000 110 -7.5549 2.00000 111 -7.5226 2.00000 112 -7.4640 2.00000 113 -7.4472 2.00000 114 -7.4307 2.00000 115 -7.4289 2.00000 116 -7.4287 2.00000 117 -7.3507 2.00000 118 -7.3485 2.00000 119 -7.3209 2.00000 120 -7.2671 2.00000 121 -7.2656 2.00000 122 -7.2439 2.00000 123 -7.1581 2.00000 124 -7.1301 2.00000 125 -7.0434 2.00000 126 -6.9191 2.00000 127 -6.8883 2.00000 128 -6.8639 2.00000 129 -6.7734 2.00000 130 -6.7661 2.00000 131 -6.7124 2.00000 132 -6.6383 2.00000 133 -6.6215 2.00000 134 -6.6004 2.00000 135 -6.5241 2.00000 136 -6.4676 2.00000 137 -6.3487 2.00000 138 -6.3191 2.00000 139 -6.3085 2.00000 140 -6.3075 2.00000 141 -6.2781 2.00000 142 -6.1744 2.00000 143 -6.1710 2.00000 144 -6.1252 2.00000 145 -5.9901 2.00000 146 -5.9514 2.00000 147 -5.7557 2.00000 148 -5.7471 2.00000 149 -5.3061 2.00000 150 -5.1998 2.00000 151 -5.0666 2.00000 152 -5.0122 2.00000 153 -4.9057 2.00000 154 -4.8909 2.00000 155 -4.8891 2.00000 156 -4.7871 2.00000 157 -4.7589 2.00000 158 -4.6306 2.00000 159 -4.5113 2.00000 160 -4.5049 2.00000 161 -4.4976 2.00000 162 -4.4758 2.00000 163 -4.4270 2.00000 164 -4.3908 2.00000 165 -4.3426 2.00000 166 -4.3270 2.00000 167 -4.2522 2.00000 168 -4.2368 2.00000 169 -3.7830 2.00000 170 -3.7385 2.00000 171 -3.7372 2.00000 172 -3.6283 2.00000 173 -3.5587 2.00000 174 -3.5478 2.00000 175 -3.4424 2.00000 176 -3.3854 2.00000 177 -3.3826 2.00000 178 -3.3677 2.00000 179 -3.3446 2.00000 180 -3.3238 2.00000 181 -3.3158 2.00000 182 -3.2780 2.00000 183 -3.2572 2.00000 184 -3.1917 2.00000 185 -3.1817 2.00000 186 -3.1811 2.00000 187 -3.1637 2.00000 188 -3.1369 2.00000 189 -3.1002 2.00000 190 -3.0979 2.00000 191 -3.0722 2.00000 192 -3.0603 2.00000 193 -2.9909 2.00000 194 -2.9809 2.00000 195 -2.9554 2.00000 196 -2.9306 2.00000 197 -2.9039 2.00000 198 -2.8407 2.00000 199 -2.8096 2.00000 200 -2.7877 2.00000 201 -2.7430 2.00000 202 -2.7313 2.00000 203 -2.6548 2.00000 204 -2.6497 2.00000 205 -2.6140 2.00000 206 -2.5809 2.00000 207 -2.5807 2.00000 208 -2.5649 2.00000 209 -2.4474 2.00000 210 -2.3667 2.00000 211 -2.2692 2.00000 212 -2.2339 2.00000 213 -2.2286 2.00000 214 -2.1926 2.00000 215 -2.1714 2.00000 216 -2.1602 2.00000 217 -2.1562 2.00000 218 -2.0580 2.00000 219 -1.9831 2.00000 220 -1.9780 2.00000 221 -1.9292 2.00000 222 -1.9257 2.00000 223 -1.9095 2.00000 224 -1.8498 2.00000 225 -1.7665 2.00000 226 -1.7370 2.00000 227 -1.7272 2.00000 228 -1.7204 2.00000 229 -1.5385 2.00000 230 -1.5325 2.00000 231 -1.5230 2.00000 232 -1.5067 2.00000 233 -1.4677 2.00000 234 -1.4531 2.00000 235 -1.3728 2.00000 236 -1.3433 2.00000 237 -1.2782 2.00000 238 -1.2373 2.00000 239 -1.2329 2.00000 240 -1.1947 2.00000 241 -1.1742 2.00000 242 -1.1677 2.00000 243 -1.1385 2.00000 244 -1.1373 2.00000 245 -1.1205 2.00000 246 -1.1180 2.00000 247 -1.0455 2.00000 248 -1.0351 2.00000 249 -1.0331 2.00000 250 -1.0310 2.00000 251 -1.0069 2.00000 252 -0.9517 2.00000 253 -0.9401 2.00000 254 -0.9371 2.00000 255 -0.9361 2.00000 256 -0.9276 2.00000 257 -0.9061 2.00000 258 -0.8985 2.00000 259 -0.8952 2.00000 260 -0.8774 2.00000 261 -0.8547 2.00000 262 -0.8398 2.00000 263 -0.8366 2.00000 264 -0.8070 2.00000 265 -0.7951 2.00000 266 -0.7822 2.00000 267 -0.7530 2.00000 268 -0.7494 2.00000 269 -0.7278 2.00000 270 -0.7218 2.00000 271 -0.6925 2.00000 272 -0.6685 2.00000 273 -0.6485 2.00000 274 -0.6464 2.00000 275 -0.6237 2.00000 276 -0.5904 2.00000 277 -0.5562 2.00000 278 -0.5147 2.00000 279 -0.3017 2.00000 280 -0.2895 2.00000 281 5.5560 0.00000 282 5.7207 0.00000 283 6.0101 0.00000 284 6.0715 0.00000 285 6.1100 0.00000 286 6.2032 0.00000 287 6.4560 0.00000 288 6.6797 0.00000 289 7.0075 0.00000 290 7.0359 0.00000 291 7.1264 0.00000 292 7.1817 0.00000 293 7.2223 0.00000 294 7.3595 0.00000 295 7.4006 0.00000 296 7.4058 0.00000 297 7.4206 0.00000 298 7.4299 0.00000 299 7.4816 0.00000 300 7.5910 0.00000 301 7.5988 0.00000 302 7.6982 0.00000 303 7.7631 0.00000 304 7.7905 0.00000 305 7.8109 0.00000 306 7.8381 0.00000 307 7.8553 0.00000 308 7.9053 0.00000 309 7.9851 0.00000 310 8.0038 0.00000 311 8.0204 0.00000 312 8.0735 0.00000 313 8.1000 0.00000 314 8.1257 0.00000 315 8.1328 0.00000 316 8.1500 0.00000 317 8.2222 0.00000 318 8.2342 0.00000 319 8.2606 0.00000 320 8.2965 0.00000 321 8.3077 0.00000 322 8.3543 0.00000 323 8.3944 0.00000 324 8.4287 0.00000 325 8.4357 0.00000 326 8.4469 0.00000 327 8.4791 0.00000 328 8.5015 0.00000 329 8.5538 0.00000 330 8.5775 0.00000 331 8.5858 0.00000 332 8.6369 0.00000 333 8.6794 0.00000 334 8.7664 0.00000 335 8.7673 0.00000 336 8.7891 0.00000 337 8.8197 0.00000 338 8.8468 0.00000 339 8.8596 0.00000 340 8.8837 0.00000 341 8.9320 0.00000 342 8.9584 0.00000 343 8.9732 0.00000 344 9.0732 0.00000 345 9.0783 0.00000 346 9.1517 0.00000 347 9.1562 0.00000 348 9.1843 0.00000 349 9.2242 0.00000 350 9.2438 0.00000 351 9.2897 0.00000 352 9.3062 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.148 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.148 -2.158 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.729 -0.000 -0.000 -16.483 -0.000 -0.000 -0.000 -0.001 -0.000 -16.732 0.002 -0.000 -16.486 0.002 -0.002 -0.002 -0.000 0.002 -16.731 -0.000 0.002 -16.485 -0.000 -0.000 -16.483 -0.000 -0.000 -16.234 -0.000 -0.000 -0.000 -0.001 -0.000 -16.486 0.002 -0.000 -16.237 0.002 -0.002 -0.002 -0.000 0.002 -16.485 -0.000 0.002 -16.236 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.008 -0.032 0.000 0.008 0.032 0.000 0.000 0.001 -0.001 0.001 -0.006 0.221 0.000 0.047 0.026 0.000 -0.042 -0.009 0.000 0.000 -0.000 0.000 -0.001 0.000 0.000 3.432 0.000 0.000 -1.400 0.000 0.000 0.036 0.001 0.000 0.000 0.000 -0.008 0.047 0.000 3.220 0.041 0.000 -1.226 -0.026 0.000 0.000 0.026 -0.014 -0.002 -0.032 0.026 0.000 0.041 3.283 0.000 -0.026 -1.276 0.000 0.000 -0.021 -0.010 -0.006 0.000 0.000 -1.400 0.000 0.000 1.379 0.000 0.000 -0.028 -0.001 0.000 0.000 0.000 0.008 -0.042 0.000 -1.226 -0.026 0.000 1.241 0.011 0.000 0.000 -0.021 0.015 0.002 0.032 -0.009 0.000 -0.026 -1.276 0.000 0.011 1.279 0.000 0.000 0.017 0.009 0.008 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.026 -0.021 0.000 -0.021 0.017 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.010 0.000 0.015 0.009 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.002 -0.006 0.000 0.002 0.008 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3002195 Edisp (eV): -12.75037 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1162.89152 1162.89152 1162.89152 Ewald -5528.76530 -8409.50647 -7181.77181 0.00000 -0.00000 396.52021 Hartree 5750.33039 3853.59383 4367.48544 -0.00003 0.00002 261.98628 E(xc) -2509.97067 -2514.58247 -2510.54432 0.00015 0.00003 1.34518 Local -8520.36485 -3957.59114 -5463.68980 0.00183 -0.00003 -632.39152 n-local -688.31558 -697.45514 -687.21055 -0.01439 -0.00012 -2.09775 augment 157.63949 171.18091 155.11163 -0.00209 0.00017 -0.72207 Kinetic 10189.76612 10408.26973 10171.39692 0.06178 0.00212 -25.07869 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.81230 -15.05697 -13.75741 -0.00000 0.00000 0.38077 ------------------------------------------------------------------------------------- Total -0.60120 1.74380 -0.08837 0.00000 0.00000 -0.05760 in kB -0.64870 1.88158 -0.09536 0.00000 0.00000 -0.06215 external pressure = 0.38 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.86 direct lattice vectors reciprocal lattice vectors 19.811314656 0.000000000 -0.170716847 0.050517512 -0.063014698 0.004793428 9.905657328 7.934656748 -0.085358423 0.000000000 0.126029396 0.000000000 -0.897023848 0.000000000 9.453655019 0.000912260 0.000000000 0.105865754 length of vectors 19.812050188 12.692049121 9.496117364 0.080906416 0.126029396 0.105869685 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.124E+03 -.809E-06 0.488E+02 0.123E+03 0.181E-10 -.490E+02 0.737E+00 0.000E+00 0.226E+00 0.553E-02 0.258E-06 0.431E-02 0.124E+03 0.809E-06 -.488E+02 -.123E+03 -.693E-11 0.490E+02 -.737E+00 0.000E+00 -.226E+00 -.553E-02 -.258E-06 -.431E-02 -.136E+03 0.337E-05 0.648E+02 0.135E+03 0.166E-10 -.646E+02 0.319E+00 0.000E+00 -.163E+00 -.900E-02 -.942E-06 0.113E-02 0.136E+03 -.337E-05 -.648E+02 -.135E+03 -.178E-10 0.646E+02 -.319E+00 0.000E+00 0.163E+00 0.900E-02 0.942E-06 -.113E-02 -.349E+02 -.755E+02 -.614E+02 0.344E+02 0.749E+02 0.618E+02 0.416E+00 0.537E+00 -.390E+00 -.132E-02 0.166E-02 -.508E-02 0.349E+02 -.755E+02 0.614E+02 -.344E+02 0.749E+02 -.618E+02 -.416E+00 0.537E+00 0.390E+00 0.132E-02 0.166E-02 0.508E-02 0.349E+02 0.755E+02 0.614E+02 -.344E+02 -.749E+02 -.618E+02 -.416E+00 -.537E+00 0.390E+00 0.132E-02 -.166E-02 0.508E-02 -.349E+02 0.755E+02 -.614E+02 0.344E+02 -.749E+02 0.618E+02 0.416E+00 -.537E+00 -.390E+00 -.132E-02 -.166E-02 -.508E-02 -.648E-12 0.511E-14 -.220E-11 0.313E-11 -.799E-11 -.287E-11 -.631E-28 0.000E+00 0.000E+00 0.183E-12 -.118E-12 0.912E-12 0.193E-13 0.126E-12 0.155E-13 -.890E-13 0.109E-11 0.557E-12 -.145E-27 0.000E+00 0.000E+00 -.221E-12 -.441E-12 -.118E-11 -.609E-13 -.316E-13 -.390E-13 0.532E-12 -.120E-11 -.245E-12 -.129E-27 0.000E+00 0.252E-28 0.529E-12 0.723E-12 0.136E-11 -.461E-12 -.395E-12 0.181E-11 0.427E-12 0.797E-12 0.282E-12 0.101E-27 0.000E+00 0.404E-27 0.303E-12 -.138E-12 0.539E-12 -.716E+00 -.126E+01 -.239E+00 0.635E+00 0.135E+01 0.170E-01 0.486E-01 -.455E-01 0.204E+00 -.549E-03 -.322E-02 0.950E-03 0.716E+00 -.126E+01 0.239E+00 -.635E+00 0.135E+01 -.170E-01 -.486E-01 -.455E-01 -.204E+00 0.549E-03 -.322E-02 -.950E-03 0.716E+00 0.126E+01 0.239E+00 -.635E+00 -.135E+01 -.170E-01 -.486E-01 0.455E-01 -.204E+00 0.549E-03 0.322E-02 -.950E-03 -.716E+00 0.126E+01 -.239E+00 0.635E+00 -.135E+01 0.170E-01 0.486E-01 0.455E-01 0.204E+00 -.549E-03 0.322E-02 0.950E-03 -.492E+02 0.147E+01 -.559E+01 0.479E+02 -.307E+01 0.605E+01 0.128E+01 0.163E+01 -.537E+00 0.269E-02 -.565E-02 0.279E-02 0.492E+02 0.147E+01 0.559E+01 -.479E+02 -.307E+01 -.605E+01 -.128E+01 0.163E+01 0.537E+00 -.269E-02 -.565E-02 -.279E-02 0.492E+02 -.147E+01 0.559E+01 -.479E+02 0.307E+01 -.605E+01 -.128E+01 -.163E+01 0.537E+00 -.269E-02 0.565E-02 -.279E-02 -.492E+02 -.147E+01 -.559E+01 0.479E+02 0.307E+01 0.605E+01 0.128E+01 -.163E+01 -.537E+00 0.269E-02 0.565E-02 0.279E-02 0.539E+02 -.858E+00 0.935E+01 -.565E+02 0.249E+01 -.961E+01 0.260E+01 -.162E+01 0.252E+00 0.476E-02 -.607E-02 0.601E-03 -.539E+02 -.858E+00 -.935E+01 0.565E+02 0.249E+01 0.961E+01 -.260E+01 -.162E+01 -.252E+00 -.476E-02 -.607E-02 -.601E-03 -.539E+02 0.858E+00 -.935E+01 0.565E+02 -.249E+01 0.961E+01 -.260E+01 0.162E+01 -.252E+00 -.476E-02 0.607E-02 -.601E-03 0.539E+02 0.858E+00 0.935E+01 -.565E+02 -.249E+01 -.961E+01 0.260E+01 0.162E+01 0.252E+00 0.476E-02 0.607E-02 0.601E-03 0.283E+01 0.624E-05 -.473E+02 -.315E+01 0.132E-11 0.475E+02 0.309E+00 0.000E+00 -.165E+00 -.404E-02 -.577E-06 0.428E-02 -.283E+01 -.624E-05 0.473E+02 0.315E+01 -.691E-12 -.475E+02 -.309E+00 0.000E+00 0.165E+00 0.404E-02 0.577E-06 -.428E-02 0.328E+02 0.123E-05 0.640E+02 -.333E+02 -.869E-11 -.645E+02 0.599E+00 0.000E+00 0.524E+00 -.743E-02 -.382E-06 -.175E-02 -.328E+02 -.123E-05 -.640E+02 0.333E+02 0.930E-11 0.645E+02 -.599E+00 0.000E+00 -.524E+00 0.743E-02 0.382E-06 0.175E-02 0.203E+02 -.784E+02 0.296E+02 -.207E+02 0.786E+02 -.300E+02 0.393E+00 -.880E-01 0.358E+00 0.320E-02 -.158E-02 0.762E-03 -.203E+02 -.784E+02 -.296E+02 0.207E+02 0.786E+02 0.300E+02 -.393E+00 -.880E-01 -.358E+00 -.320E-02 -.158E-02 -.762E-03 -.203E+02 0.784E+02 -.296E+02 0.207E+02 -.786E+02 0.300E+02 -.393E+00 0.880E-01 -.358E+00 -.320E-02 0.158E-02 -.762E-03 0.203E+02 0.784E+02 0.296E+02 -.207E+02 -.786E+02 -.300E+02 0.393E+00 0.880E-01 0.358E+00 0.320E-02 0.158E-02 0.762E-03 0.185E+02 -.226E+03 0.966E+02 -.280E+02 0.262E+03 -.116E+03 0.950E+01 -.361E+02 0.195E+02 -.807E-03 -.593E-02 -.592E-04 -.185E+02 -.226E+03 -.966E+02 0.280E+02 0.262E+03 0.116E+03 -.950E+01 -.361E+02 -.195E+02 0.806E-03 -.593E-02 0.587E-04 -.185E+02 0.226E+03 -.966E+02 0.280E+02 -.262E+03 0.116E+03 -.950E+01 0.361E+02 -.195E+02 0.807E-03 0.593E-02 0.592E-04 0.185E+02 0.226E+03 0.966E+02 -.280E+02 -.262E+03 -.116E+03 0.950E+01 0.361E+02 0.195E+02 -.806E-03 0.593E-02 -.587E-04 0.109E+02 0.222E+03 0.110E+03 -.182E+02 -.259E+03 -.132E+03 0.724E+01 0.362E+02 0.224E+02 -.343E-02 -.954E-02 0.138E-02 -.109E+02 0.222E+03 -.110E+03 0.182E+02 -.259E+03 0.132E+03 -.724E+01 0.362E+02 -.224E+02 0.343E-02 -.954E-02 -.138E-02 -.109E+02 -.222E+03 -.110E+03 0.182E+02 0.259E+03 0.132E+03 -.724E+01 -.362E+02 -.224E+02 0.343E-02 0.954E-02 -.138E-02 0.109E+02 -.222E+03 0.110E+03 -.182E+02 0.259E+03 -.132E+03 0.724E+01 -.362E+02 0.224E+02 -.343E-02 0.954E-02 0.138E-02 0.442E+02 0.100E+02 -.226E+03 -.595E+02 -.114E+02 0.267E+03 0.153E+02 0.135E+01 -.411E+02 -.583E-03 -.494E-02 -.179E-02 -.442E+02 0.100E+02 0.226E+03 0.595E+02 -.114E+02 -.267E+03 -.153E+02 0.135E+01 0.411E+02 0.583E-03 -.494E-02 0.179E-02 -.442E+02 -.100E+02 0.226E+03 0.595E+02 0.114E+02 -.267E+03 -.153E+02 -.135E+01 0.411E+02 0.583E-03 0.494E-02 0.179E-02 0.442E+02 -.100E+02 -.226E+03 -.595E+02 0.114E+02 0.267E+03 0.153E+02 -.135E+01 -.411E+02 -.583E-03 0.494E-02 -.179E-02 -.716E+01 -.198E+03 0.106E+03 -.121E+01 0.232E+03 -.124E+03 0.848E+01 -.344E+02 0.178E+02 -.196E-02 -.168E-02 0.183E-02 0.716E+01 -.198E+03 -.106E+03 0.121E+01 0.232E+03 0.124E+03 -.848E+01 -.344E+02 -.178E+02 0.196E-02 -.168E-02 -.183E-02 0.716E+01 0.198E+03 -.106E+03 0.121E+01 -.232E+03 0.124E+03 -.848E+01 0.344E+02 -.178E+02 0.196E-02 0.168E-02 -.183E-02 -.716E+01 0.198E+03 0.106E+03 -.121E+01 -.232E+03 -.124E+03 0.848E+01 0.344E+02 0.178E+02 -.196E-02 0.168E-02 0.183E-02 0.780E+01 0.193E+03 0.108E+03 -.187E+02 -.224E+03 -.124E+03 0.110E+02 0.316E+02 0.168E+02 -.293E-03 -.377E-02 -.227E-02 -.780E+01 0.193E+03 -.108E+03 0.187E+02 -.224E+03 0.124E+03 -.110E+02 0.316E+02 -.168E+02 0.292E-03 -.377E-02 0.227E-02 -.780E+01 -.193E+03 -.108E+03 0.187E+02 0.224E+03 0.124E+03 -.110E+02 -.316E+02 -.168E+02 0.293E-03 0.377E-02 0.227E-02 0.780E+01 -.193E+03 0.108E+03 -.187E+02 0.224E+03 -.124E+03 0.110E+02 -.316E+02 0.168E+02 -.292E-03 0.377E-02 -.227E-02 0.219E+02 -.916E+01 -.222E+03 -.348E+02 0.100E+02 0.261E+03 0.130E+02 -.870E+00 -.393E+02 -.147E-02 -.693E-02 0.332E-02 -.219E+02 -.916E+01 0.222E+03 0.348E+02 0.100E+02 -.261E+03 -.130E+02 -.870E+00 0.393E+02 0.147E-02 -.693E-02 -.332E-02 -.219E+02 0.916E+01 0.222E+03 0.348E+02 -.100E+02 -.261E+03 -.130E+02 0.870E+00 0.393E+02 0.147E-02 0.693E-02 -.332E-02 0.219E+02 0.916E+01 -.222E+03 -.348E+02 -.100E+02 0.261E+03 0.130E+02 0.870E+00 -.393E+02 -.147E-02 0.693E-02 0.332E-02 -.240E+03 -.474E+02 -.192E+02 0.280E+03 0.536E+02 0.246E+02 -.402E+02 -.611E+01 -.548E+01 0.290E-02 -.432E-02 -.877E-03 0.240E+03 -.474E+02 0.192E+02 -.280E+03 0.536E+02 -.246E+02 0.402E+02 -.611E+01 0.548E+01 -.290E-02 -.432E-02 0.877E-03 0.240E+03 0.474E+02 0.192E+02 -.280E+03 -.536E+02 -.246E+02 0.402E+02 0.611E+01 0.548E+01 -.290E-02 0.432E-02 0.877E-03 -.240E+03 0.474E+02 -.192E+02 0.280E+03 -.536E+02 0.246E+02 -.402E+02 0.611E+01 -.548E+01 0.290E-02 0.432E-02 -.877E-03 -.277E+03 0.243E+02 -.175E+01 0.324E+03 -.270E+02 0.256E+01 -.472E+02 0.277E+01 -.813E+00 -.252E-02 -.389E-02 -.155E-02 0.277E+03 0.243E+02 0.175E+01 -.324E+03 -.270E+02 -.256E+01 0.472E+02 0.277E+01 0.813E+00 0.252E-02 -.389E-02 0.155E-02 0.277E+03 -.243E+02 0.175E+01 -.324E+03 0.270E+02 -.256E+01 0.472E+02 -.277E+01 0.813E+00 0.252E-02 0.389E-02 0.155E-02 -.277E+03 -.243E+02 -.175E+01 0.324E+03 0.270E+02 0.256E+01 -.472E+02 -.277E+01 -.813E+00 -.252E-02 0.389E-02 -.155E-02 -.156E+02 0.637E-05 -.114E+03 0.206E+01 -.217E-11 0.824E+02 0.137E+02 -.271E-19 0.320E+02 -.658E-02 -.448E-06 0.484E-02 0.156E+02 -.637E-05 0.114E+03 -.206E+01 0.732E-11 -.824E+02 -.137E+02 0.271E-19 -.320E+02 0.658E-02 0.448E-06 -.484E-02 -.936E+00 0.833E-05 -.101E+03 -.180E+01 -.509E-11 0.674E+02 0.276E+01 0.000E+00 0.332E+02 0.353E-02 -.114E-07 0.131E-02 0.936E+00 -.833E-05 0.101E+03 0.180E+01 -.651E-11 -.674E+02 -.276E+01 0.000E+00 -.332E+02 -.353E-02 0.114E-07 -.131E-02 0.252E+02 0.514E+02 -.312E+01 -.295E+02 -.191E+02 -.521E+01 0.424E+01 -.323E+02 0.836E+01 -.451E-02 0.120E-02 -.677E-03 -.252E+02 0.514E+02 0.312E+01 0.295E+02 -.191E+02 0.521E+01 -.424E+01 -.323E+02 -.836E+01 0.451E-02 0.120E-02 0.677E-03 -.252E+02 -.514E+02 0.312E+01 0.295E+02 0.191E+02 0.521E+01 -.424E+01 0.323E+02 -.836E+01 0.451E-02 -.120E-02 0.677E-03 0.252E+02 -.514E+02 -.312E+01 -.295E+02 0.191E+02 -.521E+01 0.424E+01 0.323E+02 0.836E+01 -.451E-02 -.120E-02 -.677E-03 0.218E+02 -.114E+03 0.130E+03 -.603E+02 0.109E+03 -.142E+03 0.385E+02 0.432E+01 0.121E+02 0.163E-02 -.611E-02 -.313E-02 -.218E+02 -.114E+03 -.130E+03 0.603E+02 0.109E+03 0.142E+03 -.385E+02 0.432E+01 -.121E+02 -.163E-02 -.612E-02 0.313E-02 -.218E+02 0.114E+03 -.130E+03 0.603E+02 -.109E+03 0.142E+03 -.385E+02 -.432E+01 -.121E+02 -.163E-02 0.611E-02 0.313E-02 0.218E+02 0.114E+03 0.130E+03 -.603E+02 -.109E+03 -.142E+03 0.385E+02 -.432E+01 0.121E+02 0.163E-02 0.612E-02 -.313E-02 0.212E+02 0.957E+02 0.111E+03 -.571E+02 -.822E+02 -.113E+03 0.358E+02 -.134E+02 0.128E+01 0.626E-02 -.442E-02 -.116E-02 -.212E+02 0.957E+02 -.111E+03 0.571E+02 -.822E+02 0.113E+03 -.358E+02 -.134E+02 -.128E+01 -.626E-02 -.442E-02 0.116E-02 -.212E+02 -.957E+02 -.111E+03 0.571E+02 0.822E+02 0.113E+03 -.358E+02 0.134E+02 -.128E+01 -.626E-02 0.442E-02 0.116E-02 0.212E+02 -.957E+02 0.111E+03 -.571E+02 0.822E+02 -.113E+03 0.358E+02 0.134E+02 0.128E+01 0.626E-02 0.442E-02 -.116E-02 -.212E+02 0.294E+02 -.265E+02 0.431E+02 -.731E+01 0.394E+02 -.219E+02 -.221E+02 -.129E+02 -.265E-03 -.475E-02 0.227E-02 0.212E+02 0.294E+02 0.265E+02 -.431E+02 -.731E+01 -.394E+02 0.219E+02 -.221E+02 0.129E+02 0.265E-03 -.475E-02 -.227E-02 0.212E+02 -.294E+02 0.265E+02 -.431E+02 0.731E+01 -.394E+02 0.219E+02 0.221E+02 0.129E+02 0.265E-03 0.475E-02 -.227E-02 -.212E+02 -.294E+02 -.265E+02 0.431E+02 0.731E+01 0.394E+02 -.219E+02 0.221E+02 -.129E+02 -.265E-03 0.475E-02 0.227E-02 0.360E+02 0.312E-05 -.499E+02 -.646E+02 -.164E-11 0.273E+02 0.286E+02 0.000E+00 0.225E+02 0.846E-03 0.637E-07 -.481E-02 -.360E+02 -.312E-05 0.499E+02 0.646E+02 -.332E-12 -.273E+02 -.286E+02 0.000E+00 -.225E+02 -.846E-03 -.637E-07 0.481E-02 -.725E+02 0.333E-05 -.344E+02 0.801E+02 -.379E-12 0.357E+02 -.771E+01 0.212E-21 -.137E+01 -.480E-03 -.921E-07 0.608E-03 0.725E+02 -.333E-05 0.344E+02 -.801E+02 0.115E-11 -.357E+02 0.771E+01 -.212E-21 0.137E+01 0.480E-03 0.921E-07 -.608E-03 0.301E+02 0.963E-06 -.923E+02 -.339E+02 -.175E-11 0.999E+02 0.389E+01 0.000E+00 -.750E+01 -.365E-03 0.454E-08 0.807E-03 -.301E+02 -.963E-06 0.923E+02 0.339E+02 0.214E-11 -.999E+02 -.389E+01 0.000E+00 0.750E+01 0.365E-03 -.454E-08 -.807E-03 -.517E+02 -.266E-06 -.398E+02 0.582E+02 -.338E-12 0.428E+02 -.661E+01 -.424E-21 -.306E+01 0.541E-03 -.177E-07 -.369E-03 0.517E+02 0.266E-06 0.398E+02 -.582E+02 -.485E-12 -.428E+02 0.661E+01 0.424E-21 0.306E+01 -.541E-03 0.177E-07 0.369E-03 0.501E+02 0.293E-05 -.852E+02 -.555E+02 -.673E-12 0.917E+02 0.545E+01 0.000E+00 -.642E+01 0.740E-03 0.367E-07 -.774E-03 -.501E+02 -.293E-05 0.852E+02 0.555E+02 -.824E-12 -.917E+02 -.545E+01 0.000E+00 0.642E+01 -.740E-03 -.367E-07 0.774E-03 -.337E+02 0.296E+02 -.480E+02 0.379E+02 -.317E+02 0.532E+02 -.420E+01 0.211E+01 -.514E+01 -.566E-03 -.215E-04 -.355E-03 0.337E+02 0.296E+02 0.480E+02 -.379E+02 -.317E+02 -.532E+02 0.420E+01 0.211E+01 0.514E+01 0.566E-03 -.213E-04 0.355E-03 0.337E+02 -.296E+02 0.480E+02 -.379E+02 0.317E+02 -.532E+02 0.420E+01 -.211E+01 0.514E+01 0.566E-03 0.215E-04 0.355E-03 -.337E+02 -.296E+02 -.480E+02 0.379E+02 0.317E+02 0.532E+02 -.420E+01 -.211E+01 -.514E+01 -.566E-03 0.213E-04 -.355E-03 0.418E+02 0.631E+02 0.226E+02 -.461E+02 -.691E+02 -.249E+02 0.428E+01 0.590E+01 0.230E+01 -.156E-02 -.926E-03 -.577E-03 -.418E+02 0.631E+02 -.226E+02 0.461E+02 -.691E+02 0.249E+02 -.428E+01 0.590E+01 -.230E+01 0.156E-02 -.926E-03 0.577E-03 -.418E+02 -.631E+02 -.226E+02 0.461E+02 0.691E+02 0.249E+02 -.428E+01 -.590E+01 -.230E+01 0.156E-02 0.926E-03 0.577E-03 0.418E+02 -.631E+02 0.226E+02 -.461E+02 0.691E+02 -.249E+02 0.428E+01 -.590E+01 0.230E+01 -.156E-02 0.926E-03 -.577E-03 -.586E+02 -.163E+02 0.529E+02 0.652E+02 0.154E+02 -.576E+02 -.651E+01 0.920E+00 0.470E+01 0.602E-03 -.933E-03 -.230E-03 0.586E+02 -.163E+02 -.529E+02 -.652E+02 0.154E+02 0.576E+02 0.651E+01 0.920E+00 -.470E+01 -.602E-03 -.933E-03 0.230E-03 0.586E+02 0.163E+02 -.529E+02 -.652E+02 -.154E+02 0.576E+02 0.651E+01 -.920E+00 -.470E+01 -.602E-03 0.933E-03 0.230E-03 -.586E+02 0.163E+02 0.529E+02 0.652E+02 -.154E+02 -.576E+02 -.651E+01 -.920E+00 0.470E+01 0.602E-03 0.933E-03 -.230E-03 -.317E+02 -.464E+02 -.249E+02 0.342E+02 0.499E+02 0.315E+02 -.258E+01 -.353E+01 -.661E+01 0.398E-03 -.494E-03 0.859E-03 0.317E+02 -.464E+02 0.249E+02 -.342E+02 0.499E+02 -.315E+02 0.258E+01 -.353E+01 0.661E+01 -.399E-03 -.494E-03 -.859E-03 0.317E+02 0.464E+02 0.249E+02 -.342E+02 -.499E+02 -.315E+02 0.258E+01 0.353E+01 0.661E+01 -.398E-03 0.494E-03 -.859E-03 -.317E+02 0.464E+02 -.249E+02 0.342E+02 -.499E+02 0.315E+02 -.258E+01 0.353E+01 -.661E+01 0.399E-03 0.494E-03 0.859E-03 -.484E+02 0.290E+02 0.667E+02 0.537E+02 -.299E+02 -.732E+02 -.514E+01 0.848E+00 0.655E+01 -.818E-03 -.104E-02 0.241E-03 0.484E+02 0.290E+02 -.667E+02 -.537E+02 -.299E+02 0.732E+02 0.514E+01 0.848E+00 -.655E+01 0.818E-03 -.104E-02 -.241E-03 0.484E+02 -.290E+02 -.667E+02 -.537E+02 0.299E+02 0.732E+02 0.514E+01 -.848E+00 -.655E+01 0.818E-03 0.104E-02 -.241E-03 -.484E+02 -.290E+02 0.667E+02 0.537E+02 0.299E+02 -.732E+02 -.514E+01 -.848E+00 0.655E+01 -.818E-03 0.104E-02 0.241E-03 -.325E+02 0.482E+02 -.217E+02 0.353E+02 -.520E+02 0.278E+02 -.289E+01 0.380E+01 -.623E+01 -.530E-03 -.373E-03 -.114E-02 0.325E+02 0.482E+02 0.217E+02 -.353E+02 -.520E+02 -.278E+02 0.289E+01 0.380E+01 0.623E+01 0.530E-03 -.373E-03 0.114E-02 0.325E+02 -.482E+02 0.217E+02 -.353E+02 0.520E+02 -.278E+02 0.289E+01 -.380E+01 0.623E+01 0.530E-03 0.373E-03 0.114E-02 -.325E+02 -.482E+02 -.217E+02 0.353E+02 0.520E+02 0.278E+02 -.289E+01 -.380E+01 -.623E+01 -.530E-03 0.373E-03 -.114E-02 -.298E+01 0.801E+02 -.557E+00 0.365E+01 -.879E+02 -.263E+00 -.702E+00 0.770E+01 0.827E+00 -.525E-03 -.877E-03 0.248E-03 0.298E+01 0.801E+02 0.557E+00 -.365E+01 -.879E+02 0.263E+00 0.702E+00 0.770E+01 -.827E+00 0.525E-03 -.877E-03 -.248E-03 0.298E+01 -.801E+02 0.557E+00 -.365E+01 0.879E+02 0.263E+00 0.702E+00 -.770E+01 -.827E+00 0.525E-03 0.877E-03 -.248E-03 -.298E+01 -.801E+02 -.557E+00 0.365E+01 0.879E+02 -.263E+00 -.702E+00 -.770E+01 0.827E+00 -.525E-03 0.877E-03 0.248E-03 0.460E+02 -.122E+02 0.202E+02 -.529E+02 0.140E+02 -.237E+02 0.686E+01 -.189E+01 0.357E+01 -.725E-03 -.966E-03 0.201E-03 -.460E+02 -.122E+02 -.202E+02 0.529E+02 0.140E+02 0.237E+02 -.686E+01 -.189E+01 -.357E+01 0.725E-03 -.966E-03 -.201E-03 -.460E+02 0.122E+02 -.202E+02 0.529E+02 -.140E+02 0.237E+02 -.686E+01 0.189E+01 -.357E+01 0.725E-03 0.966E-03 -.201E-03 0.460E+02 0.122E+02 0.202E+02 -.529E+02 -.140E+02 -.237E+02 0.686E+01 0.189E+01 0.357E+01 -.725E-03 0.966E-03 0.201E-03 -.589E+02 0.414E-05 0.149E+02 0.659E+02 -.503E-12 -.173E+02 -.703E+01 0.169E-20 0.240E+01 0.173E-02 0.220E-07 -.921E-03 0.589E+02 -.414E-05 -.149E+02 -.659E+02 0.165E-12 0.173E+02 0.703E+01 -.169E-20 -.240E+01 -.173E-02 -.220E-07 0.921E-03 0.117E+02 -.390E-06 -.786E+02 -.120E+02 0.934E-13 0.868E+02 0.268E+00 0.000E+00 -.812E+01 0.635E-03 0.546E-07 0.315E-03 -.117E+02 0.390E-06 0.786E+02 0.120E+02 0.323E-12 -.868E+02 -.268E+00 0.000E+00 0.812E+01 -.635E-03 -.546E-07 -.315E-03 ----------------------------------------------------------------------------------------------- 0.248E-10 -.225E-10 -.199E-09 -.380E-12 0.285E-12 0.441E-12 0.284E-13 0.644E-14 -.178E-14 -.603E-11 0.878E-11 -.134E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46753 0.00000 3.94675 -0.020346 0.000000 -0.044862 5.44676 0.00000 5.33618 0.020346 0.000000 0.044862 2.90166 0.00000 8.62119 -0.000421 0.000000 0.042530 16.01263 0.00000 0.66175 0.000421 0.000000 -0.042530 22.94722 4.89423 7.76900 -0.010456 0.026433 -0.014908 15.77839 4.89423 1.34322 0.010456 0.026433 0.014908 5.87273 3.04043 1.42858 0.010456 -0.026433 0.014908 13.04156 3.04043 7.85436 -0.010456 -0.026433 -0.014908 9.45715 0.00000 4.64147 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.50432 3.96733 4.68415 -0.000000 0.000000 0.000000 14.40997 3.96733 4.59879 -0.000000 0.000000 0.000000 19.63759 4.00323 2.18203 -0.027279 0.027195 -0.014362 19.08802 4.00323 6.93019 0.027279 0.027195 0.014362 9.18236 3.93143 7.01555 0.027279 -0.027195 0.014362 9.73193 3.93143 2.26739 -0.027279 -0.027195 -0.014362 21.27652 5.24715 4.70605 0.000383 0.017022 -0.059643 17.44909 5.24715 4.40617 -0.000383 0.017022 0.059643 7.54343 2.68751 4.49153 -0.000383 -0.017022 0.059643 11.37086 2.68751 4.79141 0.000383 -0.017022 -0.059643 16.99929 2.73548 9.22707 -0.043969 -0.001970 -0.045234 21.72632 2.73548 -0.11485 0.043969 -0.001970 0.045234 11.82066 5.19917 -0.02949 0.043969 0.001970 0.045234 7.09363 5.19917 9.31243 -0.043969 0.001970 -0.045234 3.93257 0.00000 2.42799 -0.021009 0.000000 0.011920 14.98172 0.00000 6.85494 0.021009 0.000000 -0.011920 2.13409 0.00000 5.52318 0.015188 0.000000 0.015299 16.78020 0.00000 3.75976 -0.015188 0.000000 -0.015299 23.37192 6.15802 1.12806 -0.014085 -0.011286 0.001821 15.35369 6.15802 7.98416 0.014085 -0.011286 -0.001821 5.44803 1.77663 8.06952 0.014085 0.011286 -0.001821 13.46626 1.77663 1.21342 -0.014085 0.011286 0.001821 20.37928 3.87877 8.49949 -0.009664 -0.056615 -0.002519 18.34633 3.87877 0.61273 0.009664 -0.056615 0.002519 8.44067 4.05589 0.69809 0.009664 0.056615 0.002519 10.47362 4.05589 8.58485 -0.009664 0.056615 -0.002519 20.90143 4.13415 3.80601 -0.050014 -0.046197 0.020826 17.82417 4.13415 5.30621 0.050014 -0.046197 -0.020826 7.91851 3.80051 5.39157 0.050014 0.046197 -0.020826 10.99578 3.80051 3.89137 -0.050014 0.046197 0.020826 20.65894 5.07139 6.03162 0.000824 -0.028026 0.021709 18.06667 5.07139 3.08061 -0.000824 -0.028026 -0.021709 8.16101 2.86327 3.16596 -0.000824 0.028026 -0.021709 10.75328 2.86327 6.11697 0.000824 0.028026 0.021709 20.84188 6.54798 4.09298 0.054716 -0.035643 -0.020352 17.88373 6.54798 5.01924 -0.054716 -0.035643 0.020352 7.97807 1.38668 5.10460 -0.054716 0.035643 0.020352 10.93622 1.38668 4.17834 0.054716 0.035643 -0.020352 20.29541 1.45467 8.73206 -0.031592 0.009288 0.026384 18.43019 1.45467 0.38016 0.031592 0.009288 -0.026384 8.52454 6.47999 0.46552 0.031592 -0.009288 -0.026384 10.38975 6.47999 8.81742 -0.031592 -0.009288 0.026384 21.19129 2.91836 1.26234 0.019945 -0.038045 0.018348 17.53432 2.91836 7.84988 -0.019945 -0.038045 -0.018348 7.62866 5.01630 7.93524 -0.019945 0.038045 -0.018348 11.28563 5.01630 1.34770 0.019945 0.038045 0.018348 22.76121 5.31530 4.85210 -0.054931 0.058707 -0.024678 15.96439 5.31530 4.26012 0.054931 0.058707 0.024678 6.05873 2.61936 4.34548 0.054931 -0.058707 0.024678 12.85556 2.61936 4.93746 -0.054931 -0.058707 -0.024678 3.38264 2.65313 0.06639 0.014558 0.030064 0.030569 15.53165 2.65313 9.21655 -0.014558 0.030064 -0.030569 25.43730 5.28153 9.13119 -0.014558 -0.030064 -0.030569 13.28830 5.28153 -0.01897 0.014558 -0.030064 0.030569 0.81908 0.00000 1.88866 0.061181 0.000000 0.094460 18.09521 0.00000 7.39428 -0.061181 0.000000 -0.094460 9.98132 0.00000 6.61156 0.012356 0.000000 -0.068650 8.93297 0.00000 2.67138 -0.012356 0.000000 0.068650 3.57690 2.68175 5.99924 -0.010682 0.012341 0.011569 15.33739 2.68175 3.28370 0.010682 0.012341 -0.011569 25.24305 5.25291 3.19834 0.010682 -0.012341 -0.011569 13.48256 5.25291 5.91388 -0.010682 -0.012341 0.011569 20.36712 5.79500 1.43066 -0.004792 0.009357 0.008169 18.35849 5.79500 7.68157 0.004792 0.009357 -0.008169 8.45283 2.13966 7.76692 0.004792 -0.009357 -0.008169 10.46146 2.13966 1.51601 -0.004792 -0.009357 0.008169 19.69782 2.18283 6.15195 0.027072 -0.015878 -0.052496 19.02778 2.18283 2.96028 -0.027072 -0.015878 0.052496 9.12212 5.75183 3.04563 -0.027072 0.015878 0.052496 9.79217 5.75183 6.23730 0.027072 0.015878 -0.052496 3.60019 2.99984 3.11228 -0.002471 0.023933 0.006429 15.31410 2.99984 6.17066 0.002471 0.023933 -0.006429 25.21976 4.93482 6.08530 0.002471 -0.023933 -0.006429 13.50585 4.93482 3.02692 -0.002471 -0.023933 0.006429 12.21008 0.00000 7.95365 0.063929 0.000000 -0.045796 6.70421 0.00000 1.32929 -0.063929 0.000000 0.045796 1.78948 0.00000 2.07486 -0.128223 0.000000 -0.053742 17.12481 0.00000 7.20808 0.128223 0.000000 0.053742 0.38090 0.00000 2.75650 0.020544 0.000000 0.028210 18.53339 0.00000 6.52644 -0.020544 0.000000 -0.028210 10.88349 0.00000 7.04552 -0.067140 0.000000 -0.031544 8.03080 0.00000 2.23742 0.067140 0.000000 0.031544 9.35653 0.00000 7.35553 0.030150 0.000000 -0.002994 9.55776 0.00000 1.92741 -0.030150 0.000000 0.002994 4.17912 2.35178 6.73595 -0.000036 0.024268 0.013908 14.73517 2.35178 2.54699 0.000036 0.024268 -0.013908 24.64083 5.58288 2.46163 0.000036 -0.024268 -0.013908 14.08478 5.58288 6.65059 -0.000036 -0.024268 0.013908 3.03610 1.90151 5.71219 -0.008796 -0.015198 0.030781 15.87819 1.90151 3.57075 0.008796 -0.015198 -0.030781 25.78385 6.03314 3.48539 0.008796 0.015198 -0.030781 12.94176 6.03314 5.62683 -0.008796 0.015198 0.030781 21.17175 5.68491 0.87598 0.021970 -0.010192 -0.000874 17.55386 5.68491 8.23624 -0.021970 -0.010192 0.000874 7.64820 2.24974 8.32160 -0.021970 0.010192 0.000874 11.26609 2.24974 0.96134 0.021970 0.010192 -0.000874 20.70797 6.23046 2.24868 -0.055967 0.010799 0.026529 18.01763 6.23046 6.86354 0.055967 0.010799 -0.026529 8.11198 1.70419 6.94890 0.055967 -0.010799 -0.026529 10.80231 1.70419 2.33404 -0.055967 -0.010799 0.026529 20.31457 2.08037 5.40340 0.063435 0.021866 0.024927 18.41104 2.08037 3.70882 -0.063435 0.021866 -0.024927 8.50538 5.85429 3.79418 -0.063435 -0.021866 -0.024927 10.40891 5.85429 5.48876 0.063435 -0.021866 0.024927 20.08466 1.70099 6.92474 -0.017666 -0.031057 -0.045925 18.64094 1.70099 2.18748 0.017666 -0.031057 0.045925 8.73529 6.23366 2.27284 0.017666 0.031057 0.045925 10.17900 6.23366 7.01010 -0.017666 0.031057 -0.045925 3.68169 2.02110 3.00200 0.000026 -0.038792 0.019801 15.23260 2.02110 6.28093 -0.000026 -0.038792 -0.019801 25.13826 5.91356 6.19558 -0.000026 0.038792 -0.019801 13.58735 5.91356 2.91665 0.000026 0.038792 0.019801 22.55866 3.22098 2.49570 0.035850 -0.008113 0.017537 16.16695 3.22098 6.61652 -0.035850 -0.008113 -0.017537 6.26129 4.71368 6.70188 -0.035850 0.008113 -0.017537 12.65300 4.71368 2.58106 0.035850 0.008113 0.017537 13.15891 0.00000 7.65831 -0.045776 0.000000 -0.005351 5.75538 0.00000 1.62463 0.045776 0.000000 0.005351 12.20168 0.00000 8.93497 -0.017793 0.000000 0.020988 6.71261 0.00000 0.34797 0.017793 0.000000 -0.020988 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0388679426 eV energy without entropy= -689.0388679426 energy(sigma->0) = -689.03886794 d Force = 0.6027345E-02[ 0.543E-03, 0.115E-01] d Energy = 0.5830825E-02 0.197E-03 d Force = 0.1508529E+01[ 0.148E+01, 0.154E+01] d Ewald = 0.8904903E+01-0.740E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1028859E-02 (-0.4048353E-01) number of electron 560.0000001 magnetization augmentation part 35.1138305 magnetization free energy = -0.676289517011E+03 energy without entropy= -0.676289517011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7935030E-03 (-0.9707305E-03) number of electron 560.0000001 magnetization augmentation part 35.1170487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0026 1.0026 free energy = -0.676290310514E+03 energy without entropy= -0.676290310514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4324689E-04 (-0.2068006E-04) number of electron 560.0000001 magnetization augmentation part 35.1180725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4249 1.0190 1.8308 free energy = -0.676290267267E+03 energy without entropy= -0.676290267267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3595604E-05 (-0.1118707E-04) number of electron 560.0000001 magnetization augmentation part 35.1179481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 2.1775 0.9925 0.9925 free energy = -0.676290263672E+03 energy without entropy= -0.676290263672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) :-0.1582397E-05 (-0.1587121E-05) number of electron 560.0000001 magnetization augmentation part 35.1179481 magnetization free energy = -0.676290265254E+03 energy without entropy= -0.676290265254E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2752 2 -35.2752 3 -34.9582 4 -34.9582 5 -34.8203 6 -34.8203 7 -34.8203 8 -34.8203 9 -38.8149 10 -38.9685 11 -38.8121 12 -38.8121 13 -38.8381 14 -38.8381 15 -38.8381 16 -38.8381 17 -94.9678 18 -94.9678 19 -94.9678 20 -94.9678 21 -94.7415 22 -94.7415 23 -94.7415 24 -94.7415 25 -93.7349 26 -93.7349 27 -93.2115 28 -93.2115 29 -93.0355 30 -93.0355 31 -93.0355 32 -93.0355 33 -74.3217 34 -74.3217 35 -74.3217 36 -74.3217 37 -74.4838 38 -74.4838 39 -74.4838 40 -74.4838 41 -74.4629 42 -74.4629 43 -74.4629 44 -74.4629 45 -74.6237 46 -74.6237 47 -74.6237 48 -74.6237 49 -74.5105 50 -74.5105 51 -74.5105 52 -74.5105 53 -74.3897 54 -74.3897 55 -74.3897 56 -74.3897 57 -74.5651 58 -74.5651 59 -74.5651 60 -74.5651 61 -74.0677 62 -74.0678 63 -74.0677 64 -74.0678 65 -74.9561 66 -74.9561 67 -74.5178 68 -74.5178 69 -74.8965 70 -74.8965 71 -74.8965 72 -74.8965 73 -74.8351 74 -74.8351 75 -74.8351 76 -74.8351 77 -75.1080 78 -75.1080 79 -75.1080 80 -75.1080 81 -74.9415 82 -74.9415 83 -74.9415 84 -74.9415 85 -74.8062 86 -74.8062 87 -38.4183 88 -38.4183 89 -38.8393 90 -38.8393 91 -37.6733 92 -37.6733 93 -38.6117 94 -38.6117 95 -38.0288 96 -38.0288 97 -38.0288 98 -38.0288 99 -38.3639 100 -38.3639 101 -38.3639 102 -38.3639 103 -38.3122 104 -38.3122 105 -38.3122 106 -38.3122 107 -38.4215 108 -38.4216 109 -38.4215 110 -38.4216 111 -38.8496 112 -38.8496 113 -38.8496 114 -38.8496 115 -38.5190 116 -38.5190 117 -38.5190 118 -38.5190 119 -38.4589 120 -38.4588 121 -38.4589 122 -38.4588 123 -38.2684 124 -38.2684 125 -38.2684 126 -38.2684 127 -38.3220 128 -38.3220 129 -38.4398 130 -38.4398 E-fermi : -0.0260 XC(G=0): -8.6820 alpha+bet : -7.9353 Fermi energy: -0.0260148499 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9993 2.00000 2 -27.9993 2.00000 3 -27.6975 2.00000 4 -27.6975 2.00000 5 -27.5572 2.00000 6 -27.5572 2.00000 7 -27.5496 2.00000 8 -27.5495 2.00000 9 -23.4284 2.00000 10 -23.4179 2.00000 11 -23.3675 2.00000 12 -23.3633 2.00000 13 -23.1774 2.00000 14 -23.1721 2.00000 15 -23.1122 2.00000 16 -23.1075 2.00000 17 -19.8881 2.00000 18 -19.8491 2.00000 19 -19.8335 2.00000 20 -19.7970 2.00000 21 -19.7388 2.00000 22 -19.7178 2.00000 23 -19.7022 2.00000 24 -19.6982 2.00000 25 -19.6404 2.00000 26 -19.6319 2.00000 27 -19.6090 2.00000 28 -19.6075 2.00000 29 -19.6069 2.00000 30 -19.5816 2.00000 31 -19.5416 2.00000 32 -19.5383 2.00000 33 -19.5048 2.00000 34 -19.5025 2.00000 35 -19.4652 2.00000 36 -19.4584 2.00000 37 -19.2538 2.00000 38 -19.2139 2.00000 39 -19.1985 2.00000 40 -19.1919 2.00000 41 -19.1690 2.00000 42 -19.1683 2.00000 43 -19.1681 2.00000 44 -19.1553 2.00000 45 -19.1547 2.00000 46 -19.1047 2.00000 47 -19.0918 2.00000 48 -19.0446 2.00000 49 -19.0286 2.00000 50 -19.0273 2.00000 51 -19.0090 2.00000 52 -18.9912 2.00000 53 -18.9847 2.00000 54 -18.9753 2.00000 55 -18.9263 2.00000 56 -18.9186 2.00000 57 -18.9081 2.00000 58 -18.9027 2.00000 59 -18.8688 2.00000 60 -18.8461 2.00000 61 -18.8069 2.00000 62 -18.7816 2.00000 63 -13.4089 2.00000 64 -13.4072 2.00000 65 -12.8294 2.00000 66 -12.8229 2.00000 67 -12.7793 2.00000 68 -12.7761 2.00000 69 -12.6676 2.00000 70 -12.6634 2.00000 71 -11.5165 2.00000 72 -11.5162 2.00000 73 -11.5064 2.00000 74 -11.5045 2.00000 75 -11.4696 2.00000 76 -11.4696 2.00000 77 -11.2307 2.00000 78 -11.2292 2.00000 79 -11.2045 2.00000 80 -11.1995 2.00000 81 -11.1913 2.00000 82 -11.1909 2.00000 83 -11.1464 2.00000 84 -11.1374 2.00000 85 -11.1095 2.00000 86 -11.1034 2.00000 87 -11.0778 2.00000 88 -11.0738 2.00000 89 -11.0538 2.00000 90 -11.0485 2.00000 91 -11.0480 2.00000 92 -11.0445 2.00000 93 -11.0306 2.00000 94 -11.0296 2.00000 95 -9.4470 2.00000 96 -9.2758 2.00000 97 -9.2595 2.00000 98 -9.1232 2.00000 99 -9.0722 2.00000 100 -8.8809 2.00000 101 -8.8640 2.00000 102 -8.7083 2.00000 103 -7.9749 2.00000 104 -7.8189 2.00000 105 -7.7845 2.00000 106 -7.6698 2.00000 107 -7.6572 2.00000 108 -7.6196 2.00000 109 -7.5977 2.00000 110 -7.5776 2.00000 111 -7.5032 2.00000 112 -7.4925 2.00000 113 -7.4818 2.00000 114 -7.4634 2.00000 115 -7.4118 2.00000 116 -7.3711 2.00000 117 -7.3691 2.00000 118 -7.3488 2.00000 119 -7.3077 2.00000 120 -7.3046 2.00000 121 -7.2980 2.00000 122 -7.2719 2.00000 123 -7.1818 2.00000 124 -7.0566 2.00000 125 -7.0225 2.00000 126 -6.9762 2.00000 127 -6.9564 2.00000 128 -6.8653 2.00000 129 -6.7782 2.00000 130 -6.7623 2.00000 131 -6.6465 2.00000 132 -6.6461 2.00000 133 -6.6335 2.00000 134 -6.5933 2.00000 135 -6.5727 2.00000 136 -6.4610 2.00000 137 -6.3955 2.00000 138 -6.3847 2.00000 139 -6.3315 2.00000 140 -6.2466 2.00000 141 -6.2444 2.00000 142 -6.2211 2.00000 143 -6.0914 2.00000 144 -6.0816 2.00000 145 -5.9796 2.00000 146 -5.9710 2.00000 147 -5.7758 2.00000 148 -5.7343 2.00000 149 -5.2987 2.00000 150 -5.2681 2.00000 151 -5.0595 2.00000 152 -5.0180 2.00000 153 -4.9037 2.00000 154 -4.8969 2.00000 155 -4.8484 2.00000 156 -4.7936 2.00000 157 -4.7699 2.00000 158 -4.6372 2.00000 159 -4.5303 2.00000 160 -4.5253 2.00000 161 -4.5136 2.00000 162 -4.4460 2.00000 163 -4.3960 2.00000 164 -4.3539 2.00000 165 -4.3395 2.00000 166 -4.2833 2.00000 167 -4.1786 2.00000 168 -4.1688 2.00000 169 -3.7531 2.00000 170 -3.7396 2.00000 171 -3.7243 2.00000 172 -3.6477 2.00000 173 -3.6280 2.00000 174 -3.6025 2.00000 175 -3.5314 2.00000 176 -3.5044 2.00000 177 -3.4694 2.00000 178 -3.4335 2.00000 179 -3.4001 2.00000 180 -3.3197 2.00000 181 -3.2880 2.00000 182 -3.2769 2.00000 183 -3.2764 2.00000 184 -3.2490 2.00000 185 -3.1877 2.00000 186 -3.1817 2.00000 187 -3.1540 2.00000 188 -3.1365 2.00000 189 -3.1287 2.00000 190 -3.0941 2.00000 191 -3.0373 2.00000 192 -2.9984 2.00000 193 -2.9629 2.00000 194 -2.9287 2.00000 195 -2.9202 2.00000 196 -2.8693 2.00000 197 -2.8443 2.00000 198 -2.8356 2.00000 199 -2.8223 2.00000 200 -2.7779 2.00000 201 -2.7725 2.00000 202 -2.6787 2.00000 203 -2.6273 2.00000 204 -2.6181 2.00000 205 -2.5772 2.00000 206 -2.5665 2.00000 207 -2.5434 2.00000 208 -2.5122 2.00000 209 -2.4168 2.00000 210 -2.4036 2.00000 211 -2.2888 2.00000 212 -2.2564 2.00000 213 -2.2262 2.00000 214 -2.2228 2.00000 215 -2.1702 2.00000 216 -2.1542 2.00000 217 -2.1504 2.00000 218 -2.1099 2.00000 219 -2.0663 2.00000 220 -2.0077 2.00000 221 -1.9519 2.00000 222 -1.9224 2.00000 223 -1.9021 2.00000 224 -1.8252 2.00000 225 -1.7486 2.00000 226 -1.7449 2.00000 227 -1.7183 2.00000 228 -1.6780 2.00000 229 -1.5640 2.00000 230 -1.5564 2.00000 231 -1.5235 2.00000 232 -1.5067 2.00000 233 -1.4834 2.00000 234 -1.4812 2.00000 235 -1.3575 2.00000 236 -1.3296 2.00000 237 -1.2709 2.00000 238 -1.2397 2.00000 239 -1.1991 2.00000 240 -1.1871 2.00000 241 -1.1741 2.00000 242 -1.1591 2.00000 243 -1.1457 2.00000 244 -1.1345 2.00000 245 -1.1237 2.00000 246 -1.0838 2.00000 247 -1.0690 2.00000 248 -1.0423 2.00000 249 -1.0378 2.00000 250 -1.0348 2.00000 251 -1.0079 2.00000 252 -0.9855 2.00000 253 -0.9464 2.00000 254 -0.9440 2.00000 255 -0.9344 2.00000 256 -0.9311 2.00000 257 -0.9112 2.00000 258 -0.8926 2.00000 259 -0.8803 2.00000 260 -0.8707 2.00000 261 -0.8566 2.00000 262 -0.8360 2.00000 263 -0.8095 2.00000 264 -0.8034 2.00000 265 -0.7737 2.00000 266 -0.7646 2.00000 267 -0.7474 2.00000 268 -0.7311 2.00000 269 -0.7228 2.00000 270 -0.7184 2.00000 271 -0.6620 2.00000 272 -0.6331 2.00000 273 -0.6330 2.00000 274 -0.6257 2.00000 275 -0.5854 2.00000 276 -0.5746 2.00000 277 -0.5690 2.00000 278 -0.5364 2.00000 279 -0.2957 2.00000 280 -0.2913 2.00000 281 4.6928 0.00000 282 5.8317 0.00000 283 6.0603 0.00000 284 6.3405 0.00000 285 6.4868 0.00000 286 6.6287 0.00000 287 6.6993 0.00000 288 6.7196 0.00000 289 6.8710 0.00000 290 6.9660 0.00000 291 7.0768 0.00000 292 7.1159 0.00000 293 7.1427 0.00000 294 7.2571 0.00000 295 7.2850 0.00000 296 7.3228 0.00000 297 7.3702 0.00000 298 7.4896 0.00000 299 7.5459 0.00000 300 7.6376 0.00000 301 7.6796 0.00000 302 7.6905 0.00000 303 7.7321 0.00000 304 7.7842 0.00000 305 7.8010 0.00000 306 7.8805 0.00000 307 7.8952 0.00000 308 7.9140 0.00000 309 7.9535 0.00000 310 8.0162 0.00000 311 8.0430 0.00000 312 8.0944 0.00000 313 8.0987 0.00000 314 8.1255 0.00000 315 8.1590 0.00000 316 8.1621 0.00000 317 8.1830 0.00000 318 8.2052 0.00000 319 8.2263 0.00000 320 8.2658 0.00000 321 8.2703 0.00000 322 8.3329 0.00000 323 8.3457 0.00000 324 8.4285 0.00000 325 8.4533 0.00000 326 8.4570 0.00000 327 8.5078 0.00000 328 8.5543 0.00000 329 8.5979 0.00000 330 8.6445 0.00000 331 8.6602 0.00000 332 8.6608 0.00000 333 8.6643 0.00000 334 8.7265 0.00000 335 8.7391 0.00000 336 8.7788 0.00000 337 8.8153 0.00000 338 8.8480 0.00000 339 8.8996 0.00000 340 8.9099 0.00000 341 8.9133 0.00000 342 8.9703 0.00000 343 8.9888 0.00000 344 9.0212 0.00000 345 9.0258 0.00000 346 9.0724 0.00000 347 9.1160 0.00000 348 9.1339 0.00000 349 9.1559 0.00000 350 9.1901 0.00000 351 9.2278 0.00000 352 9.2969 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9993 2.00000 2 -27.9993 2.00000 3 -27.6975 2.00000 4 -27.6975 2.00000 5 -27.5572 2.00000 6 -27.5572 2.00000 7 -27.5496 2.00000 8 -27.5496 2.00000 9 -23.4276 2.00000 10 -23.4188 2.00000 11 -23.3683 2.00000 12 -23.3624 2.00000 13 -23.1780 2.00000 14 -23.1715 2.00000 15 -23.1115 2.00000 16 -23.1081 2.00000 17 -19.8880 2.00000 18 -19.8481 2.00000 19 -19.8337 2.00000 20 -19.7992 2.00000 21 -19.7311 2.00000 22 -19.7238 2.00000 23 -19.7049 2.00000 24 -19.6931 2.00000 25 -19.6415 2.00000 26 -19.6370 2.00000 27 -19.6142 2.00000 28 -19.6098 2.00000 29 -19.6007 2.00000 30 -19.5763 2.00000 31 -19.5429 2.00000 32 -19.5374 2.00000 33 -19.5040 2.00000 34 -19.5036 2.00000 35 -19.4618 2.00000 36 -19.4614 2.00000 37 -19.2515 2.00000 38 -19.2156 2.00000 39 -19.1960 2.00000 40 -19.1941 2.00000 41 -19.1756 2.00000 42 -19.1728 2.00000 43 -19.1631 2.00000 44 -19.1569 2.00000 45 -19.1561 2.00000 46 -19.1015 2.00000 47 -19.0823 2.00000 48 -19.0412 2.00000 49 -19.0358 2.00000 50 -19.0215 2.00000 51 -19.0161 2.00000 52 -18.9920 2.00000 53 -18.9851 2.00000 54 -18.9746 2.00000 55 -18.9273 2.00000 56 -18.9177 2.00000 57 -18.9069 2.00000 58 -18.9034 2.00000 59 -18.8688 2.00000 60 -18.8460 2.00000 61 -18.8068 2.00000 62 -18.7818 2.00000 63 -13.4080 2.00000 64 -13.4080 2.00000 65 -12.8267 2.00000 66 -12.8259 2.00000 67 -12.7780 2.00000 68 -12.7773 2.00000 69 -12.6655 2.00000 70 -12.6651 2.00000 71 -11.5166 2.00000 72 -11.5162 2.00000 73 -11.5058 2.00000 74 -11.5051 2.00000 75 -11.4697 2.00000 76 -11.4695 2.00000 77 -11.2300 2.00000 78 -11.2299 2.00000 79 -11.2032 2.00000 80 -11.2027 2.00000 81 -11.1908 2.00000 82 -11.1902 2.00000 83 -11.1421 2.00000 84 -11.1420 2.00000 85 -11.1063 2.00000 86 -11.1062 2.00000 87 -11.0757 2.00000 88 -11.0757 2.00000 89 -11.0521 2.00000 90 -11.0519 2.00000 91 -11.0456 2.00000 92 -11.0455 2.00000 93 -11.0301 2.00000 94 -11.0301 2.00000 95 -9.4324 2.00000 96 -9.3211 2.00000 97 -9.2364 2.00000 98 -9.1245 2.00000 99 -9.0326 2.00000 100 -8.9480 2.00000 101 -8.8112 2.00000 102 -8.7268 2.00000 103 -7.9618 2.00000 104 -7.8484 2.00000 105 -7.7856 2.00000 106 -7.6678 2.00000 107 -7.6369 2.00000 108 -7.6157 2.00000 109 -7.5896 2.00000 110 -7.5891 2.00000 111 -7.5169 2.00000 112 -7.5044 2.00000 113 -7.4449 2.00000 114 -7.4345 2.00000 115 -7.4111 2.00000 116 -7.3909 2.00000 117 -7.3663 2.00000 118 -7.3628 2.00000 119 -7.3194 2.00000 120 -7.3162 2.00000 121 -7.2786 2.00000 122 -7.2648 2.00000 123 -7.1517 2.00000 124 -7.0712 2.00000 125 -7.0274 2.00000 126 -7.0099 2.00000 127 -6.9649 2.00000 128 -6.9142 2.00000 129 -6.7347 2.00000 130 -6.7278 2.00000 131 -6.6940 2.00000 132 -6.6446 2.00000 133 -6.6061 2.00000 134 -6.5947 2.00000 135 -6.5363 2.00000 136 -6.4558 2.00000 137 -6.4328 2.00000 138 -6.4033 2.00000 139 -6.3053 2.00000 140 -6.2557 2.00000 141 -6.2363 2.00000 142 -6.2310 2.00000 143 -6.0863 2.00000 144 -6.0846 2.00000 145 -5.9793 2.00000 146 -5.9686 2.00000 147 -5.7646 2.00000 148 -5.7453 2.00000 149 -5.2887 2.00000 150 -5.2770 2.00000 151 -5.0773 2.00000 152 -5.0135 2.00000 153 -4.9173 2.00000 154 -4.8666 2.00000 155 -4.8476 2.00000 156 -4.7899 2.00000 157 -4.7256 2.00000 158 -4.6908 2.00000 159 -4.5462 2.00000 160 -4.5290 2.00000 161 -4.4522 2.00000 162 -4.4437 2.00000 163 -4.3923 2.00000 164 -4.3902 2.00000 165 -4.3193 2.00000 166 -4.3147 2.00000 167 -4.1868 2.00000 168 -4.1671 2.00000 169 -3.7626 2.00000 170 -3.7574 2.00000 171 -3.7001 2.00000 172 -3.6498 2.00000 173 -3.6340 2.00000 174 -3.5658 2.00000 175 -3.5654 2.00000 176 -3.5062 2.00000 177 -3.4785 2.00000 178 -3.4462 2.00000 179 -3.3742 2.00000 180 -3.3497 2.00000 181 -3.2915 2.00000 182 -3.2729 2.00000 183 -3.2550 2.00000 184 -3.2291 2.00000 185 -3.1873 2.00000 186 -3.1707 2.00000 187 -3.1655 2.00000 188 -3.1436 2.00000 189 -3.1202 2.00000 190 -3.0938 2.00000 191 -3.0460 2.00000 192 -2.9702 2.00000 193 -2.9682 2.00000 194 -2.9207 2.00000 195 -2.9205 2.00000 196 -2.8927 2.00000 197 -2.8773 2.00000 198 -2.8594 2.00000 199 -2.8087 2.00000 200 -2.7704 2.00000 201 -2.7058 2.00000 202 -2.7025 2.00000 203 -2.6263 2.00000 204 -2.6078 2.00000 205 -2.5792 2.00000 206 -2.5711 2.00000 207 -2.5277 2.00000 208 -2.5155 2.00000 209 -2.4300 2.00000 210 -2.3986 2.00000 211 -2.2786 2.00000 212 -2.2770 2.00000 213 -2.2068 2.00000 214 -2.2033 2.00000 215 -2.1807 2.00000 216 -2.1614 2.00000 217 -2.1494 2.00000 218 -2.1107 2.00000 219 -2.0827 2.00000 220 -2.0376 2.00000 221 -1.9234 2.00000 222 -1.9094 2.00000 223 -1.9008 2.00000 224 -1.8342 2.00000 225 -1.7515 2.00000 226 -1.7508 2.00000 227 -1.7117 2.00000 228 -1.6987 2.00000 229 -1.5559 2.00000 230 -1.5553 2.00000 231 -1.5174 2.00000 232 -1.5127 2.00000 233 -1.4917 2.00000 234 -1.4478 2.00000 235 -1.3523 2.00000 236 -1.3480 2.00000 237 -1.2733 2.00000 238 -1.2233 2.00000 239 -1.1915 2.00000 240 -1.1854 2.00000 241 -1.1848 2.00000 242 -1.1511 2.00000 243 -1.1496 2.00000 244 -1.1293 2.00000 245 -1.1167 2.00000 246 -1.0919 2.00000 247 -1.0862 2.00000 248 -1.0742 2.00000 249 -1.0192 2.00000 250 -1.0134 2.00000 251 -1.0037 2.00000 252 -0.9957 2.00000 253 -0.9687 2.00000 254 -0.9648 2.00000 255 -0.9266 2.00000 256 -0.9238 2.00000 257 -0.9102 2.00000 258 -0.8876 2.00000 259 -0.8850 2.00000 260 -0.8608 2.00000 261 -0.8499 2.00000 262 -0.8229 2.00000 263 -0.7971 2.00000 264 -0.7942 2.00000 265 -0.7862 2.00000 266 -0.7724 2.00000 267 -0.7612 2.00000 268 -0.7343 2.00000 269 -0.7189 2.00000 270 -0.7182 2.00000 271 -0.6932 2.00000 272 -0.6394 2.00000 273 -0.6393 2.00000 274 -0.6186 2.00000 275 -0.5789 2.00000 276 -0.5643 2.00000 277 -0.5595 2.00000 278 -0.5284 2.00000 279 -0.3035 2.00000 280 -0.2980 2.00000 281 5.0637 0.00000 282 5.2023 0.00000 283 6.1474 0.00000 284 6.2395 0.00000 285 6.5047 0.00000 286 6.6865 0.00000 287 6.7046 0.00000 288 6.7379 0.00000 289 6.9357 0.00000 290 6.9951 0.00000 291 7.1615 0.00000 292 7.2055 0.00000 293 7.2918 0.00000 294 7.2998 0.00000 295 7.3261 0.00000 296 7.3308 0.00000 297 7.3991 0.00000 298 7.5295 0.00000 299 7.5578 0.00000 300 7.6062 0.00000 301 7.6435 0.00000 302 7.6594 0.00000 303 7.7198 0.00000 304 7.7602 0.00000 305 7.7772 0.00000 306 7.8313 0.00000 307 7.9075 0.00000 308 7.9173 0.00000 309 7.9227 0.00000 310 7.9634 0.00000 311 7.9768 0.00000 312 8.0249 0.00000 313 8.0623 0.00000 314 8.0936 0.00000 315 8.1277 0.00000 316 8.1525 0.00000 317 8.1683 0.00000 318 8.2076 0.00000 319 8.2471 0.00000 320 8.2623 0.00000 321 8.3283 0.00000 322 8.3720 0.00000 323 8.3845 0.00000 324 8.4403 0.00000 325 8.4527 0.00000 326 8.5025 0.00000 327 8.5120 0.00000 328 8.5155 0.00000 329 8.5585 0.00000 330 8.5684 0.00000 331 8.6021 0.00000 332 8.6392 0.00000 333 8.6649 0.00000 334 8.6922 0.00000 335 8.7159 0.00000 336 8.7578 0.00000 337 8.7944 0.00000 338 8.8635 0.00000 339 8.8879 0.00000 340 8.8953 0.00000 341 8.9610 0.00000 342 8.9653 0.00000 343 8.9972 0.00000 344 9.0260 0.00000 345 9.0273 0.00000 346 9.0736 0.00000 347 9.1189 0.00000 348 9.1695 0.00000 349 9.1865 0.00000 350 9.2003 0.00000 351 9.2400 0.00000 352 9.2448 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9993 2.00000 2 -27.9993 2.00000 3 -27.6975 2.00000 4 -27.6975 2.00000 5 -27.5572 2.00000 6 -27.5572 2.00000 7 -27.5497 2.00000 8 -27.5495 2.00000 9 -23.4268 2.00000 10 -23.4196 2.00000 11 -23.3693 2.00000 12 -23.3616 2.00000 13 -23.1785 2.00000 14 -23.1710 2.00000 15 -23.1110 2.00000 16 -23.1087 2.00000 17 -19.8885 2.00000 18 -19.8490 2.00000 19 -19.8334 2.00000 20 -19.7964 2.00000 21 -19.7246 2.00000 22 -19.7233 2.00000 23 -19.7129 2.00000 24 -19.6962 2.00000 25 -19.6437 2.00000 26 -19.6385 2.00000 27 -19.6104 2.00000 28 -19.6064 2.00000 29 -19.6001 2.00000 30 -19.5801 2.00000 31 -19.5425 2.00000 32 -19.5363 2.00000 33 -19.5059 2.00000 34 -19.5021 2.00000 35 -19.4623 2.00000 36 -19.4611 2.00000 37 -19.2486 2.00000 38 -19.2165 2.00000 39 -19.1954 2.00000 40 -19.1946 2.00000 41 -19.1816 2.00000 42 -19.1777 2.00000 43 -19.1602 2.00000 44 -19.1592 2.00000 45 -19.1555 2.00000 46 -19.0926 2.00000 47 -19.0760 2.00000 48 -19.0430 2.00000 49 -19.0384 2.00000 50 -19.0268 2.00000 51 -19.0152 2.00000 52 -18.9921 2.00000 53 -18.9844 2.00000 54 -18.9751 2.00000 55 -18.9278 2.00000 56 -18.9168 2.00000 57 -18.9064 2.00000 58 -18.9039 2.00000 59 -18.8687 2.00000 60 -18.8459 2.00000 61 -18.8067 2.00000 62 -18.7820 2.00000 63 -13.4088 2.00000 64 -13.4072 2.00000 65 -12.8297 2.00000 66 -12.8228 2.00000 67 -12.7787 2.00000 68 -12.7764 2.00000 69 -12.6677 2.00000 70 -12.6629 2.00000 71 -11.5170 2.00000 72 -11.5160 2.00000 73 -11.5056 2.00000 74 -11.5053 2.00000 75 -11.4697 2.00000 76 -11.4695 2.00000 77 -11.2306 2.00000 78 -11.2293 2.00000 79 -11.2040 2.00000 80 -11.2005 2.00000 81 -11.1919 2.00000 82 -11.1908 2.00000 83 -11.1469 2.00000 84 -11.1367 2.00000 85 -11.1090 2.00000 86 -11.1046 2.00000 87 -11.0781 2.00000 88 -11.0734 2.00000 89 -11.0542 2.00000 90 -11.0481 2.00000 91 -11.0476 2.00000 92 -11.0451 2.00000 93 -11.0304 2.00000 94 -11.0298 2.00000 95 -9.4515 2.00000 96 -9.2642 2.00000 97 -9.2442 2.00000 98 -9.0976 2.00000 99 -9.0950 2.00000 100 -8.9161 2.00000 101 -8.8979 2.00000 102 -8.6600 2.00000 103 -7.9672 2.00000 104 -7.8349 2.00000 105 -7.7923 2.00000 106 -7.6706 2.00000 107 -7.6604 2.00000 108 -7.6203 2.00000 109 -7.6112 2.00000 110 -7.5606 2.00000 111 -7.5088 2.00000 112 -7.4713 2.00000 113 -7.4562 2.00000 114 -7.4331 2.00000 115 -7.4202 2.00000 116 -7.4068 2.00000 117 -7.3578 2.00000 118 -7.3482 2.00000 119 -7.3192 2.00000 120 -7.2960 2.00000 121 -7.2870 2.00000 122 -7.2769 2.00000 123 -7.1875 2.00000 124 -7.0748 2.00000 125 -7.0097 2.00000 126 -6.9920 2.00000 127 -6.9653 2.00000 128 -6.8808 2.00000 129 -6.7952 2.00000 130 -6.7738 2.00000 131 -6.6397 2.00000 132 -6.6375 2.00000 133 -6.6019 2.00000 134 -6.5780 2.00000 135 -6.5426 2.00000 136 -6.4742 2.00000 137 -6.4356 2.00000 138 -6.4028 2.00000 139 -6.3156 2.00000 140 -6.2419 2.00000 141 -6.2320 2.00000 142 -6.2284 2.00000 143 -6.0967 2.00000 144 -6.0773 2.00000 145 -5.9908 2.00000 146 -5.9536 2.00000 147 -5.7574 2.00000 148 -5.7541 2.00000 149 -5.3212 2.00000 150 -5.2299 2.00000 151 -5.0939 2.00000 152 -5.0089 2.00000 153 -4.9240 2.00000 154 -4.8960 2.00000 155 -4.8080 2.00000 156 -4.7888 2.00000 157 -4.7347 2.00000 158 -4.6553 2.00000 159 -4.5921 2.00000 160 -4.5234 2.00000 161 -4.4801 2.00000 162 -4.4134 2.00000 163 -4.3935 2.00000 164 -4.3549 2.00000 165 -4.3411 2.00000 166 -4.3284 2.00000 167 -4.1915 2.00000 168 -4.1652 2.00000 169 -3.7794 2.00000 170 -3.7311 2.00000 171 -3.7237 2.00000 172 -3.6626 2.00000 173 -3.6139 2.00000 174 -3.5946 2.00000 175 -3.5077 2.00000 176 -3.5034 2.00000 177 -3.4990 2.00000 178 -3.4307 2.00000 179 -3.3758 2.00000 180 -3.3643 2.00000 181 -3.3167 2.00000 182 -3.2703 2.00000 183 -3.2534 2.00000 184 -3.2274 2.00000 185 -3.2152 2.00000 186 -3.1497 2.00000 187 -3.1494 2.00000 188 -3.1368 2.00000 189 -3.1146 2.00000 190 -3.0887 2.00000 191 -3.0479 2.00000 192 -2.9994 2.00000 193 -2.9573 2.00000 194 -2.9511 2.00000 195 -2.8953 2.00000 196 -2.8829 2.00000 197 -2.8680 2.00000 198 -2.8471 2.00000 199 -2.7884 2.00000 200 -2.7756 2.00000 201 -2.7193 2.00000 202 -2.6834 2.00000 203 -2.6199 2.00000 204 -2.5900 2.00000 205 -2.5872 2.00000 206 -2.5776 2.00000 207 -2.5714 2.00000 208 -2.4999 2.00000 209 -2.4424 2.00000 210 -2.3895 2.00000 211 -2.3011 2.00000 212 -2.2542 2.00000 213 -2.1992 2.00000 214 -2.1933 2.00000 215 -2.1918 2.00000 216 -2.1688 2.00000 217 -2.1611 2.00000 218 -2.1033 2.00000 219 -2.0515 2.00000 220 -2.0043 2.00000 221 -1.9658 2.00000 222 -1.9148 2.00000 223 -1.9143 2.00000 224 -1.8264 2.00000 225 -1.7607 2.00000 226 -1.7489 2.00000 227 -1.7424 2.00000 228 -1.6855 2.00000 229 -1.5594 2.00000 230 -1.5433 2.00000 231 -1.5171 2.00000 232 -1.5030 2.00000 233 -1.4913 2.00000 234 -1.4439 2.00000 235 -1.3525 2.00000 236 -1.3464 2.00000 237 -1.2823 2.00000 238 -1.2218 2.00000 239 -1.2073 2.00000 240 -1.2010 2.00000 241 -1.2000 2.00000 242 -1.1653 2.00000 243 -1.1389 2.00000 244 -1.1108 2.00000 245 -1.1050 2.00000 246 -1.1013 2.00000 247 -1.0487 2.00000 248 -1.0408 2.00000 249 -1.0348 2.00000 250 -1.0189 2.00000 251 -1.0182 2.00000 252 -0.9899 2.00000 253 -0.9850 2.00000 254 -0.9368 2.00000 255 -0.9256 2.00000 256 -0.9151 2.00000 257 -0.9064 2.00000 258 -0.9057 2.00000 259 -0.9044 2.00000 260 -0.8751 2.00000 261 -0.8481 2.00000 262 -0.8336 2.00000 263 -0.8129 2.00000 264 -0.8057 2.00000 265 -0.8031 2.00000 266 -0.7523 2.00000 267 -0.7358 2.00000 268 -0.7308 2.00000 269 -0.7277 2.00000 270 -0.6985 2.00000 271 -0.6935 2.00000 272 -0.6489 2.00000 273 -0.6319 2.00000 274 -0.6235 2.00000 275 -0.5767 2.00000 276 -0.5755 2.00000 277 -0.5637 2.00000 278 -0.5188 2.00000 279 -0.3016 2.00000 280 -0.2946 2.00000 281 5.2582 0.00000 282 5.4339 0.00000 283 5.4645 0.00000 284 6.0244 0.00000 285 6.6536 0.00000 286 6.6632 0.00000 287 6.8752 0.00000 288 6.9605 0.00000 289 7.0383 0.00000 290 7.0875 0.00000 291 7.0878 0.00000 292 7.1795 0.00000 293 7.3089 0.00000 294 7.3223 0.00000 295 7.3758 0.00000 296 7.3914 0.00000 297 7.3918 0.00000 298 7.4608 0.00000 299 7.4660 0.00000 300 7.5499 0.00000 301 7.6147 0.00000 302 7.7398 0.00000 303 7.7530 0.00000 304 7.8213 0.00000 305 7.8391 0.00000 306 7.8479 0.00000 307 7.8906 0.00000 308 7.8911 0.00000 309 7.9318 0.00000 310 7.9684 0.00000 311 7.9974 0.00000 312 8.0076 0.00000 313 8.0776 0.00000 314 8.0811 0.00000 315 8.1096 0.00000 316 8.1195 0.00000 317 8.1457 0.00000 318 8.1494 0.00000 319 8.1588 0.00000 320 8.2299 0.00000 321 8.2780 0.00000 322 8.3474 0.00000 323 8.4020 0.00000 324 8.4359 0.00000 325 8.4472 0.00000 326 8.5108 0.00000 327 8.5166 0.00000 328 8.5253 0.00000 329 8.5264 0.00000 330 8.6174 0.00000 331 8.6567 0.00000 332 8.6818 0.00000 333 8.6985 0.00000 334 8.7181 0.00000 335 8.7381 0.00000 336 8.7848 0.00000 337 8.7850 0.00000 338 8.8116 0.00000 339 8.8379 0.00000 340 8.8596 0.00000 341 8.9140 0.00000 342 8.9180 0.00000 343 8.9377 0.00000 344 9.0006 0.00000 345 9.0335 0.00000 346 9.0793 0.00000 347 9.1101 0.00000 348 9.1182 0.00000 349 9.1539 0.00000 350 9.1619 0.00000 351 9.2086 0.00000 352 9.2395 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9993 2.00000 2 -27.9993 2.00000 3 -27.6975 2.00000 4 -27.6975 2.00000 5 -27.5572 2.00000 6 -27.5572 2.00000 7 -27.5497 2.00000 8 -27.5495 2.00000 9 -23.4280 2.00000 10 -23.4175 2.00000 11 -23.3673 2.00000 12 -23.3631 2.00000 13 -23.1778 2.00000 14 -23.1726 2.00000 15 -23.1123 2.00000 16 -23.1077 2.00000 17 -19.9003 2.00000 18 -19.8550 2.00000 19 -19.8370 2.00000 20 -19.7729 2.00000 21 -19.7282 2.00000 22 -19.7231 2.00000 23 -19.7178 2.00000 24 -19.6865 2.00000 25 -19.6424 2.00000 26 -19.6373 2.00000 27 -19.6346 2.00000 28 -19.5899 2.00000 29 -19.5892 2.00000 30 -19.5811 2.00000 31 -19.5419 2.00000 32 -19.5362 2.00000 33 -19.5058 2.00000 34 -19.5022 2.00000 35 -19.4647 2.00000 36 -19.4604 2.00000 37 -19.2487 2.00000 38 -19.2123 2.00000 39 -19.1973 2.00000 40 -19.1916 2.00000 41 -19.1694 2.00000 42 -19.1692 2.00000 43 -19.1686 2.00000 44 -19.1549 2.00000 45 -19.1493 2.00000 46 -19.1050 2.00000 47 -19.0871 2.00000 48 -19.0595 2.00000 49 -19.0327 2.00000 50 -19.0150 2.00000 51 -19.0120 2.00000 52 -18.9920 2.00000 53 -18.9885 2.00000 54 -18.9791 2.00000 55 -18.9264 2.00000 56 -18.9184 2.00000 57 -18.9089 2.00000 58 -18.9069 2.00000 59 -18.8674 2.00000 60 -18.8441 2.00000 61 -18.8074 2.00000 62 -18.7823 2.00000 63 -13.4104 2.00000 64 -13.4100 2.00000 65 -12.8301 2.00000 66 -12.8240 2.00000 67 -12.7717 2.00000 68 -12.7712 2.00000 69 -12.6682 2.00000 70 -12.6620 2.00000 71 -11.5174 2.00000 72 -11.5167 2.00000 73 -11.5068 2.00000 74 -11.5049 2.00000 75 -11.4735 2.00000 76 -11.4730 2.00000 77 -11.2301 2.00000 78 -11.2289 2.00000 79 -11.2048 2.00000 80 -11.1996 2.00000 81 -11.1913 2.00000 82 -11.1906 2.00000 83 -11.1481 2.00000 84 -11.1383 2.00000 85 -11.1094 2.00000 86 -11.1033 2.00000 87 -11.0777 2.00000 88 -11.0732 2.00000 89 -11.0529 2.00000 90 -11.0482 2.00000 91 -11.0480 2.00000 92 -11.0458 2.00000 93 -11.0305 2.00000 94 -11.0289 2.00000 95 -9.3873 2.00000 96 -9.1992 2.00000 97 -9.1900 2.00000 98 -9.1707 2.00000 99 -9.0023 2.00000 100 -8.9720 2.00000 101 -8.9541 2.00000 102 -8.7967 2.00000 103 -7.9538 2.00000 104 -7.9064 2.00000 105 -7.8385 2.00000 106 -7.6521 2.00000 107 -7.6511 2.00000 108 -7.6478 2.00000 109 -7.5573 2.00000 110 -7.5571 2.00000 111 -7.5080 2.00000 112 -7.4918 2.00000 113 -7.4661 2.00000 114 -7.4410 2.00000 115 -7.4397 2.00000 116 -7.4092 2.00000 117 -7.3531 2.00000 118 -7.3501 2.00000 119 -7.3465 2.00000 120 -7.2978 2.00000 121 -7.2406 2.00000 122 -7.2264 2.00000 123 -7.1634 2.00000 124 -7.1079 2.00000 125 -7.0457 2.00000 126 -6.9281 2.00000 127 -6.8987 2.00000 128 -6.8927 2.00000 129 -6.7604 2.00000 130 -6.7256 2.00000 131 -6.7026 2.00000 132 -6.6476 2.00000 133 -6.5953 2.00000 134 -6.5647 2.00000 135 -6.5480 2.00000 136 -6.4595 2.00000 137 -6.3647 2.00000 138 -6.3564 2.00000 139 -6.3311 2.00000 140 -6.2850 2.00000 141 -6.2811 2.00000 142 -6.1743 2.00000 143 -6.1484 2.00000 144 -6.1262 2.00000 145 -5.9823 2.00000 146 -5.9611 2.00000 147 -5.7660 2.00000 148 -5.7300 2.00000 149 -5.3007 2.00000 150 -5.2399 2.00000 151 -5.0278 2.00000 152 -5.0248 2.00000 153 -4.9329 2.00000 154 -4.8961 2.00000 155 -4.8137 2.00000 156 -4.8005 2.00000 157 -4.7691 2.00000 158 -4.6318 2.00000 159 -4.5569 2.00000 160 -4.5138 2.00000 161 -4.4956 2.00000 162 -4.4501 2.00000 163 -4.4317 2.00000 164 -4.3629 2.00000 165 -4.3157 2.00000 166 -4.3137 2.00000 167 -4.2601 2.00000 168 -4.2319 2.00000 169 -3.7737 2.00000 170 -3.7390 2.00000 171 -3.7376 2.00000 172 -3.6054 2.00000 173 -3.6003 2.00000 174 -3.5501 2.00000 175 -3.4463 2.00000 176 -3.3955 2.00000 177 -3.3890 2.00000 178 -3.3695 2.00000 179 -3.3478 2.00000 180 -3.3330 2.00000 181 -3.3215 2.00000 182 -3.2496 2.00000 183 -3.2282 2.00000 184 -3.2275 2.00000 185 -3.1704 2.00000 186 -3.1702 2.00000 187 -3.1682 2.00000 188 -3.1286 2.00000 189 -3.1223 2.00000 190 -3.0938 2.00000 191 -3.0911 2.00000 192 -3.0714 2.00000 193 -2.9952 2.00000 194 -2.9877 2.00000 195 -2.9510 2.00000 196 -2.9225 2.00000 197 -2.8788 2.00000 198 -2.8592 2.00000 199 -2.8420 2.00000 200 -2.7969 2.00000 201 -2.7346 2.00000 202 -2.6607 2.00000 203 -2.6422 2.00000 204 -2.6407 2.00000 205 -2.6394 2.00000 206 -2.6243 2.00000 207 -2.5731 2.00000 208 -2.5456 2.00000 209 -2.4180 2.00000 210 -2.4030 2.00000 211 -2.2831 2.00000 212 -2.2321 2.00000 213 -2.2242 2.00000 214 -2.1857 2.00000 215 -2.1853 2.00000 216 -2.1615 2.00000 217 -2.1353 2.00000 218 -2.0615 2.00000 219 -1.9807 2.00000 220 -1.9623 2.00000 221 -1.9376 2.00000 222 -1.9078 2.00000 223 -1.9031 2.00000 224 -1.8507 2.00000 225 -1.7356 2.00000 226 -1.7257 2.00000 227 -1.7239 2.00000 228 -1.7207 2.00000 229 -1.5428 2.00000 230 -1.5389 2.00000 231 -1.5162 2.00000 232 -1.5112 2.00000 233 -1.4980 2.00000 234 -1.4576 2.00000 235 -1.3797 2.00000 236 -1.3599 2.00000 237 -1.2794 2.00000 238 -1.2395 2.00000 239 -1.2080 2.00000 240 -1.1828 2.00000 241 -1.1788 2.00000 242 -1.1422 2.00000 243 -1.1331 2.00000 244 -1.1248 2.00000 245 -1.1093 2.00000 246 -1.0801 2.00000 247 -1.0701 2.00000 248 -1.0566 2.00000 249 -1.0289 2.00000 250 -1.0261 2.00000 251 -0.9953 2.00000 252 -0.9897 2.00000 253 -0.9447 2.00000 254 -0.9322 2.00000 255 -0.9238 2.00000 256 -0.9200 2.00000 257 -0.9153 2.00000 258 -0.9108 2.00000 259 -0.9076 2.00000 260 -0.8841 2.00000 261 -0.8690 2.00000 262 -0.8579 2.00000 263 -0.8278 2.00000 264 -0.8216 2.00000 265 -0.8109 2.00000 266 -0.7733 2.00000 267 -0.7395 2.00000 268 -0.7203 2.00000 269 -0.7181 2.00000 270 -0.7138 2.00000 271 -0.6993 2.00000 272 -0.6553 2.00000 273 -0.6501 2.00000 274 -0.6270 2.00000 275 -0.6131 2.00000 276 -0.5760 2.00000 277 -0.5716 2.00000 278 -0.5331 2.00000 279 -0.3012 2.00000 280 -0.2806 2.00000 281 5.2972 0.00000 282 5.4735 0.00000 283 6.2694 0.00000 284 6.2805 0.00000 285 6.3924 0.00000 286 6.5112 0.00000 287 6.6657 0.00000 288 6.8187 0.00000 289 6.8393 0.00000 290 6.8813 0.00000 291 7.0246 0.00000 292 7.0858 0.00000 293 7.0990 0.00000 294 7.1863 0.00000 295 7.2825 0.00000 296 7.2919 0.00000 297 7.3104 0.00000 298 7.3766 0.00000 299 7.4015 0.00000 300 7.5767 0.00000 301 7.6356 0.00000 302 7.6421 0.00000 303 7.7375 0.00000 304 7.7689 0.00000 305 7.7873 0.00000 306 7.8297 0.00000 307 7.8943 0.00000 308 7.9361 0.00000 309 8.0136 0.00000 310 8.0271 0.00000 311 8.0474 0.00000 312 8.0662 0.00000 313 8.0814 0.00000 314 8.1222 0.00000 315 8.1271 0.00000 316 8.2210 0.00000 317 8.2340 0.00000 318 8.2781 0.00000 319 8.2972 0.00000 320 8.3080 0.00000 321 8.3510 0.00000 322 8.3699 0.00000 323 8.4247 0.00000 324 8.4588 0.00000 325 8.4686 0.00000 326 8.4836 0.00000 327 8.4973 0.00000 328 8.5969 0.00000 329 8.5981 0.00000 330 8.6073 0.00000 331 8.6666 0.00000 332 8.7182 0.00000 333 8.7680 0.00000 334 8.7781 0.00000 335 8.8052 0.00000 336 8.8225 0.00000 337 8.8432 0.00000 338 8.8894 0.00000 339 8.8943 0.00000 340 8.8984 0.00000 341 8.9289 0.00000 342 8.9338 0.00000 343 8.9678 0.00000 344 8.9779 0.00000 345 9.0755 0.00000 346 9.0775 0.00000 347 9.1041 0.00000 348 9.1092 0.00000 349 9.1349 0.00000 350 9.1413 0.00000 351 9.2216 0.00000 352 9.2446 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9993 2.00000 2 -27.9993 2.00000 3 -27.6975 2.00000 4 -27.6975 2.00000 5 -27.5572 2.00000 6 -27.5572 2.00000 7 -27.5496 2.00000 8 -27.5496 2.00000 9 -23.4272 2.00000 10 -23.4183 2.00000 11 -23.3682 2.00000 12 -23.3622 2.00000 13 -23.1784 2.00000 14 -23.1720 2.00000 15 -23.1118 2.00000 16 -23.1083 2.00000 17 -19.9001 2.00000 18 -19.8554 2.00000 19 -19.8371 2.00000 20 -19.7736 2.00000 21 -19.7256 2.00000 22 -19.7227 2.00000 23 -19.7159 2.00000 24 -19.6897 2.00000 25 -19.6488 2.00000 26 -19.6360 2.00000 27 -19.6336 2.00000 28 -19.5908 2.00000 29 -19.5847 2.00000 30 -19.5824 2.00000 31 -19.5439 2.00000 32 -19.5354 2.00000 33 -19.5041 2.00000 34 -19.5040 2.00000 35 -19.4627 2.00000 36 -19.4619 2.00000 37 -19.2458 2.00000 38 -19.2147 2.00000 39 -19.1959 2.00000 40 -19.1928 2.00000 41 -19.1756 2.00000 42 -19.1728 2.00000 43 -19.1639 2.00000 44 -19.1556 2.00000 45 -19.1522 2.00000 46 -19.1010 2.00000 47 -19.0780 2.00000 48 -19.0509 2.00000 49 -19.0458 2.00000 50 -19.0167 2.00000 51 -19.0148 2.00000 52 -18.9908 2.00000 53 -18.9877 2.00000 54 -18.9786 2.00000 55 -18.9274 2.00000 56 -18.9177 2.00000 57 -18.9096 2.00000 58 -18.9062 2.00000 59 -18.8674 2.00000 60 -18.8443 2.00000 61 -18.8072 2.00000 62 -18.7826 2.00000 63 -13.4103 2.00000 64 -13.4101 2.00000 65 -12.8273 2.00000 66 -12.8272 2.00000 67 -12.7717 2.00000 68 -12.7711 2.00000 69 -12.6650 2.00000 70 -12.6649 2.00000 71 -11.5173 2.00000 72 -11.5170 2.00000 73 -11.5062 2.00000 74 -11.5055 2.00000 75 -11.4734 2.00000 76 -11.4731 2.00000 77 -11.2296 2.00000 78 -11.2295 2.00000 79 -11.2034 2.00000 80 -11.2028 2.00000 81 -11.1907 2.00000 82 -11.1901 2.00000 83 -11.1434 2.00000 84 -11.1432 2.00000 85 -11.1062 2.00000 86 -11.1062 2.00000 87 -11.0754 2.00000 88 -11.0753 2.00000 89 -11.0513 2.00000 90 -11.0512 2.00000 91 -11.0463 2.00000 92 -11.0463 2.00000 93 -11.0297 2.00000 94 -11.0296 2.00000 95 -9.3896 2.00000 96 -9.1973 2.00000 97 -9.1852 2.00000 98 -9.1633 2.00000 99 -9.0046 2.00000 100 -8.9834 2.00000 101 -8.9561 2.00000 102 -8.7926 2.00000 103 -7.9541 2.00000 104 -7.9073 2.00000 105 -7.8344 2.00000 106 -7.6699 2.00000 107 -7.6551 2.00000 108 -7.6107 2.00000 109 -7.5762 2.00000 110 -7.5623 2.00000 111 -7.5406 2.00000 112 -7.4927 2.00000 113 -7.4551 2.00000 114 -7.4431 2.00000 115 -7.4124 2.00000 116 -7.3807 2.00000 117 -7.3717 2.00000 118 -7.3658 2.00000 119 -7.3227 2.00000 120 -7.2882 2.00000 121 -7.2417 2.00000 122 -7.2365 2.00000 123 -7.1664 2.00000 124 -7.1140 2.00000 125 -7.0504 2.00000 126 -6.9227 2.00000 127 -6.9064 2.00000 128 -6.8773 2.00000 129 -6.7459 2.00000 130 -6.7444 2.00000 131 -6.7168 2.00000 132 -6.6649 2.00000 133 -6.5882 2.00000 134 -6.5642 2.00000 135 -6.5446 2.00000 136 -6.4775 2.00000 137 -6.3490 2.00000 138 -6.3480 2.00000 139 -6.3085 2.00000 140 -6.2969 2.00000 141 -6.2763 2.00000 142 -6.1762 2.00000 143 -6.1474 2.00000 144 -6.1381 2.00000 145 -5.9740 2.00000 146 -5.9684 2.00000 147 -5.7541 2.00000 148 -5.7417 2.00000 149 -5.2794 2.00000 150 -5.2533 2.00000 151 -5.0456 2.00000 152 -5.0209 2.00000 153 -4.9149 2.00000 154 -4.8867 2.00000 155 -4.8566 2.00000 156 -4.7997 2.00000 157 -4.7070 2.00000 158 -4.6906 2.00000 159 -4.5268 2.00000 160 -4.5024 2.00000 161 -4.5005 2.00000 162 -4.4644 2.00000 163 -4.4022 2.00000 164 -4.3903 2.00000 165 -4.3392 2.00000 166 -4.3175 2.00000 167 -4.2535 2.00000 168 -4.2329 2.00000 169 -3.7899 2.00000 170 -3.7384 2.00000 171 -3.7181 2.00000 172 -3.6091 2.00000 173 -3.5881 2.00000 174 -3.5557 2.00000 175 -3.4558 2.00000 176 -3.4000 2.00000 177 -3.3845 2.00000 178 -3.3496 2.00000 179 -3.3422 2.00000 180 -3.3379 2.00000 181 -3.3279 2.00000 182 -3.2448 2.00000 183 -3.2447 2.00000 184 -3.2157 2.00000 185 -3.1853 2.00000 186 -3.1792 2.00000 187 -3.1726 2.00000 188 -3.1204 2.00000 189 -3.1152 2.00000 190 -3.0968 2.00000 191 -3.0834 2.00000 192 -3.0501 2.00000 193 -3.0187 2.00000 194 -2.9485 2.00000 195 -2.9382 2.00000 196 -2.9250 2.00000 197 -2.8911 2.00000 198 -2.8348 2.00000 199 -2.8213 2.00000 200 -2.7970 2.00000 201 -2.7434 2.00000 202 -2.7367 2.00000 203 -2.6598 2.00000 204 -2.6419 2.00000 205 -2.6145 2.00000 206 -2.5919 2.00000 207 -2.5792 2.00000 208 -2.5731 2.00000 209 -2.4121 2.00000 210 -2.3836 2.00000 211 -2.2686 2.00000 212 -2.2505 2.00000 213 -2.2029 2.00000 214 -2.1992 2.00000 215 -2.1840 2.00000 216 -2.1524 2.00000 217 -2.1483 2.00000 218 -2.0666 2.00000 219 -1.9864 2.00000 220 -1.9669 2.00000 221 -1.9377 2.00000 222 -1.9172 2.00000 223 -1.8953 2.00000 224 -1.8473 2.00000 225 -1.7423 2.00000 226 -1.7336 2.00000 227 -1.7307 2.00000 228 -1.7242 2.00000 229 -1.5419 2.00000 230 -1.5310 2.00000 231 -1.5227 2.00000 232 -1.5090 2.00000 233 -1.4689 2.00000 234 -1.4647 2.00000 235 -1.3849 2.00000 236 -1.3524 2.00000 237 -1.2736 2.00000 238 -1.2567 2.00000 239 -1.1991 2.00000 240 -1.1858 2.00000 241 -1.1661 2.00000 242 -1.1511 2.00000 243 -1.1381 2.00000 244 -1.1229 2.00000 245 -1.1107 2.00000 246 -1.1039 2.00000 247 -1.0692 2.00000 248 -1.0443 2.00000 249 -1.0233 2.00000 250 -1.0193 2.00000 251 -0.9956 2.00000 252 -0.9928 2.00000 253 -0.9597 2.00000 254 -0.9576 2.00000 255 -0.9456 2.00000 256 -0.9310 2.00000 257 -0.9034 2.00000 258 -0.8936 2.00000 259 -0.8876 2.00000 260 -0.8688 2.00000 261 -0.8525 2.00000 262 -0.8446 2.00000 263 -0.8106 2.00000 264 -0.8072 2.00000 265 -0.7964 2.00000 266 -0.7837 2.00000 267 -0.7683 2.00000 268 -0.7533 2.00000 269 -0.7157 2.00000 270 -0.7102 2.00000 271 -0.6849 2.00000 272 -0.6798 2.00000 273 -0.6478 2.00000 274 -0.6274 2.00000 275 -0.6264 2.00000 276 -0.5675 2.00000 277 -0.5650 2.00000 278 -0.5212 2.00000 279 -0.2996 2.00000 280 -0.2952 2.00000 281 5.4636 0.00000 282 5.7166 0.00000 283 5.8517 0.00000 284 5.9213 0.00000 285 6.4472 0.00000 286 6.4958 0.00000 287 6.6615 0.00000 288 6.8130 0.00000 289 6.8279 0.00000 290 6.9447 0.00000 291 7.0621 0.00000 292 7.1014 0.00000 293 7.2263 0.00000 294 7.2691 0.00000 295 7.2919 0.00000 296 7.3406 0.00000 297 7.3851 0.00000 298 7.4737 0.00000 299 7.5274 0.00000 300 7.5819 0.00000 301 7.6098 0.00000 302 7.6176 0.00000 303 7.6449 0.00000 304 7.7804 0.00000 305 7.8196 0.00000 306 7.8824 0.00000 307 7.9054 0.00000 308 7.9251 0.00000 309 7.9521 0.00000 310 7.9808 0.00000 311 8.0541 0.00000 312 8.0791 0.00000 313 8.0911 0.00000 314 8.0931 0.00000 315 8.1684 0.00000 316 8.1925 0.00000 317 8.2082 0.00000 318 8.2118 0.00000 319 8.2444 0.00000 320 8.2497 0.00000 321 8.3799 0.00000 322 8.4042 0.00000 323 8.4192 0.00000 324 8.4326 0.00000 325 8.4636 0.00000 326 8.4791 0.00000 327 8.5136 0.00000 328 8.5577 0.00000 329 8.5582 0.00000 330 8.5640 0.00000 331 8.6552 0.00000 332 8.6779 0.00000 333 8.7021 0.00000 334 8.7406 0.00000 335 8.7556 0.00000 336 8.7929 0.00000 337 8.8175 0.00000 338 8.8400 0.00000 339 8.8930 0.00000 340 8.9149 0.00000 341 8.9299 0.00000 342 9.0081 0.00000 343 9.0611 0.00000 344 9.0741 0.00000 345 9.0813 0.00000 346 9.1012 0.00000 347 9.1472 0.00000 348 9.1633 0.00000 349 9.1653 0.00000 350 9.2247 0.00000 351 9.2427 0.00000 352 9.2469 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9993 2.00000 2 -27.9993 2.00000 3 -27.6975 2.00000 4 -27.6975 2.00000 5 -27.5572 2.00000 6 -27.5572 2.00000 7 -27.5497 2.00000 8 -27.5495 2.00000 9 -23.4264 2.00000 10 -23.4191 2.00000 11 -23.3691 2.00000 12 -23.3614 2.00000 13 -23.1790 2.00000 14 -23.1715 2.00000 15 -23.1112 2.00000 16 -23.1089 2.00000 17 -19.9004 2.00000 18 -19.8550 2.00000 19 -19.8376 2.00000 20 -19.7706 2.00000 21 -19.7260 2.00000 22 -19.7215 2.00000 23 -19.7182 2.00000 24 -19.6935 2.00000 25 -19.6518 2.00000 26 -19.6370 2.00000 27 -19.6214 2.00000 28 -19.5901 2.00000 29 -19.5898 2.00000 30 -19.5851 2.00000 31 -19.5439 2.00000 32 -19.5345 2.00000 33 -19.5054 2.00000 34 -19.5024 2.00000 35 -19.4635 2.00000 36 -19.4608 2.00000 37 -19.2428 2.00000 38 -19.2154 2.00000 39 -19.1945 2.00000 40 -19.1940 2.00000 41 -19.1824 2.00000 42 -19.1771 2.00000 43 -19.1601 2.00000 44 -19.1568 2.00000 45 -19.1536 2.00000 46 -19.0933 2.00000 47 -19.0722 2.00000 48 -19.0543 2.00000 49 -19.0464 2.00000 50 -19.0157 2.00000 51 -19.0146 2.00000 52 -18.9903 2.00000 53 -18.9902 2.00000 54 -18.9804 2.00000 55 -18.9283 2.00000 56 -18.9166 2.00000 57 -18.9109 2.00000 58 -18.9050 2.00000 59 -18.8671 2.00000 60 -18.8444 2.00000 61 -18.8071 2.00000 62 -18.7829 2.00000 63 -13.4107 2.00000 64 -13.4097 2.00000 65 -12.8297 2.00000 66 -12.8246 2.00000 67 -12.7724 2.00000 68 -12.7701 2.00000 69 -12.6681 2.00000 70 -12.6619 2.00000 71 -11.5172 2.00000 72 -11.5172 2.00000 73 -11.5075 2.00000 74 -11.5042 2.00000 75 -11.4733 2.00000 76 -11.4731 2.00000 77 -11.2302 2.00000 78 -11.2288 2.00000 79 -11.2044 2.00000 80 -11.2005 2.00000 81 -11.1915 2.00000 82 -11.1908 2.00000 83 -11.1487 2.00000 84 -11.1375 2.00000 85 -11.1088 2.00000 86 -11.1045 2.00000 87 -11.0782 2.00000 88 -11.0728 2.00000 89 -11.0530 2.00000 90 -11.0480 2.00000 91 -11.0478 2.00000 92 -11.0462 2.00000 93 -11.0305 2.00000 94 -11.0288 2.00000 95 -9.3916 2.00000 96 -9.1944 2.00000 97 -9.1826 2.00000 98 -9.1528 2.00000 99 -9.0146 2.00000 100 -8.9850 2.00000 101 -8.9623 2.00000 102 -8.7885 2.00000 103 -7.9557 2.00000 104 -7.9074 2.00000 105 -7.8322 2.00000 106 -7.6672 2.00000 107 -7.6452 2.00000 108 -7.6184 2.00000 109 -7.6099 2.00000 110 -7.5619 2.00000 111 -7.5217 2.00000 112 -7.4676 2.00000 113 -7.4446 2.00000 114 -7.4343 2.00000 115 -7.4305 2.00000 116 -7.4254 2.00000 117 -7.3500 2.00000 118 -7.3497 2.00000 119 -7.3190 2.00000 120 -7.2669 2.00000 121 -7.2669 2.00000 122 -7.2495 2.00000 123 -7.1579 2.00000 124 -7.1285 2.00000 125 -7.0432 2.00000 126 -6.9190 2.00000 127 -6.8871 2.00000 128 -6.8632 2.00000 129 -6.7729 2.00000 130 -6.7651 2.00000 131 -6.7114 2.00000 132 -6.6375 2.00000 133 -6.6206 2.00000 134 -6.5998 2.00000 135 -6.5231 2.00000 136 -6.4670 2.00000 137 -6.3473 2.00000 138 -6.3177 2.00000 139 -6.3081 2.00000 140 -6.3064 2.00000 141 -6.2777 2.00000 142 -6.1736 2.00000 143 -6.1700 2.00000 144 -6.1242 2.00000 145 -5.9887 2.00000 146 -5.9501 2.00000 147 -5.7546 2.00000 148 -5.7460 2.00000 149 -5.3060 2.00000 150 -5.1993 2.00000 151 -5.0686 2.00000 152 -5.0146 2.00000 153 -4.9059 2.00000 154 -4.8904 2.00000 155 -4.8863 2.00000 156 -4.7847 2.00000 157 -4.7583 2.00000 158 -4.6293 2.00000 159 -4.5122 2.00000 160 -4.5050 2.00000 161 -4.4973 2.00000 162 -4.4765 2.00000 163 -4.4263 2.00000 164 -4.3894 2.00000 165 -4.3401 2.00000 166 -4.3245 2.00000 167 -4.2496 2.00000 168 -4.2350 2.00000 169 -3.7829 2.00000 170 -3.7385 2.00000 171 -3.7372 2.00000 172 -3.6265 2.00000 173 -3.5571 2.00000 174 -3.5491 2.00000 175 -3.4432 2.00000 176 -3.3846 2.00000 177 -3.3815 2.00000 178 -3.3675 2.00000 179 -3.3448 2.00000 180 -3.3233 2.00000 181 -3.3150 2.00000 182 -3.2771 2.00000 183 -3.2564 2.00000 184 -3.1925 2.00000 185 -3.1809 2.00000 186 -3.1806 2.00000 187 -3.1630 2.00000 188 -3.1366 2.00000 189 -3.0992 2.00000 190 -3.0970 2.00000 191 -3.0723 2.00000 192 -3.0597 2.00000 193 -2.9907 2.00000 194 -2.9806 2.00000 195 -2.9544 2.00000 196 -2.9311 2.00000 197 -2.9033 2.00000 198 -2.8395 2.00000 199 -2.8097 2.00000 200 -2.7867 2.00000 201 -2.7413 2.00000 202 -2.7301 2.00000 203 -2.6545 2.00000 204 -2.6485 2.00000 205 -2.6133 2.00000 206 -2.5798 2.00000 207 -2.5796 2.00000 208 -2.5642 2.00000 209 -2.4467 2.00000 210 -2.3660 2.00000 211 -2.2681 2.00000 212 -2.2334 2.00000 213 -2.2279 2.00000 214 -2.1918 2.00000 215 -2.1717 2.00000 216 -2.1591 2.00000 217 -2.1553 2.00000 218 -2.0567 2.00000 219 -1.9824 2.00000 220 -1.9790 2.00000 221 -1.9291 2.00000 222 -1.9245 2.00000 223 -1.9105 2.00000 224 -1.8482 2.00000 225 -1.7658 2.00000 226 -1.7362 2.00000 227 -1.7266 2.00000 228 -1.7199 2.00000 229 -1.5380 2.00000 230 -1.5323 2.00000 231 -1.5229 2.00000 232 -1.5061 2.00000 233 -1.4677 2.00000 234 -1.4530 2.00000 235 -1.3735 2.00000 236 -1.3442 2.00000 237 -1.2782 2.00000 238 -1.2377 2.00000 239 -1.2319 2.00000 240 -1.1940 2.00000 241 -1.1751 2.00000 242 -1.1665 2.00000 243 -1.1378 2.00000 244 -1.1378 2.00000 245 -1.1194 2.00000 246 -1.1179 2.00000 247 -1.0434 2.00000 248 -1.0335 2.00000 249 -1.0332 2.00000 250 -1.0311 2.00000 251 -1.0060 2.00000 252 -0.9511 2.00000 253 -0.9381 2.00000 254 -0.9365 2.00000 255 -0.9345 2.00000 256 -0.9264 2.00000 257 -0.9045 2.00000 258 -0.8975 2.00000 259 -0.8947 2.00000 260 -0.8771 2.00000 261 -0.8531 2.00000 262 -0.8386 2.00000 263 -0.8346 2.00000 264 -0.8058 2.00000 265 -0.7939 2.00000 266 -0.7814 2.00000 267 -0.7527 2.00000 268 -0.7482 2.00000 269 -0.7266 2.00000 270 -0.7207 2.00000 271 -0.6917 2.00000 272 -0.6668 2.00000 273 -0.6474 2.00000 274 -0.6450 2.00000 275 -0.6233 2.00000 276 -0.5889 2.00000 277 -0.5548 2.00000 278 -0.5134 2.00000 279 -0.3011 2.00000 280 -0.2890 2.00000 281 5.5570 0.00000 282 5.7214 0.00000 283 6.0106 0.00000 284 6.0729 0.00000 285 6.1119 0.00000 286 6.2049 0.00000 287 6.4581 0.00000 288 6.6827 0.00000 289 7.0087 0.00000 290 7.0370 0.00000 291 7.1290 0.00000 292 7.1828 0.00000 293 7.2233 0.00000 294 7.3617 0.00000 295 7.4010 0.00000 296 7.4070 0.00000 297 7.4221 0.00000 298 7.4307 0.00000 299 7.4832 0.00000 300 7.5915 0.00000 301 7.6009 0.00000 302 7.7009 0.00000 303 7.7651 0.00000 304 7.7937 0.00000 305 7.8125 0.00000 306 7.8408 0.00000 307 7.8577 0.00000 308 7.9073 0.00000 309 7.9872 0.00000 310 8.0073 0.00000 311 8.0215 0.00000 312 8.0767 0.00000 313 8.1027 0.00000 314 8.1280 0.00000 315 8.1360 0.00000 316 8.1520 0.00000 317 8.2230 0.00000 318 8.2363 0.00000 319 8.2630 0.00000 320 8.3009 0.00000 321 8.3092 0.00000 322 8.3566 0.00000 323 8.3964 0.00000 324 8.4304 0.00000 325 8.4377 0.00000 326 8.4496 0.00000 327 8.4828 0.00000 328 8.5065 0.00000 329 8.5553 0.00000 330 8.5805 0.00000 331 8.5886 0.00000 332 8.6397 0.00000 333 8.6824 0.00000 334 8.7683 0.00000 335 8.7692 0.00000 336 8.7919 0.00000 337 8.8208 0.00000 338 8.8498 0.00000 339 8.8614 0.00000 340 8.8881 0.00000 341 8.9345 0.00000 342 8.9622 0.00000 343 8.9749 0.00000 344 9.0755 0.00000 345 9.0822 0.00000 346 9.1559 0.00000 347 9.1614 0.00000 348 9.1877 0.00000 349 9.2260 0.00000 350 9.2469 0.00000 351 9.2926 0.00000 352 9.3088 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.148 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.148 -2.159 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.729 -0.000 -0.000 -16.483 -0.000 -0.000 -0.000 -0.001 -0.000 -16.732 0.002 -0.000 -16.486 0.002 -0.002 -0.002 -0.000 0.002 -16.731 -0.000 0.002 -16.485 -0.000 -0.000 -16.483 -0.000 -0.000 -16.233 -0.000 -0.000 -0.000 -0.001 -0.000 -16.486 0.002 -0.000 -16.236 0.002 -0.002 -0.002 -0.000 0.002 -16.485 -0.000 0.002 -16.235 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.008 -0.032 0.000 0.008 0.032 0.000 0.000 0.001 -0.001 0.001 -0.006 0.221 0.000 0.048 0.026 0.000 -0.042 -0.009 0.000 0.000 -0.000 0.000 -0.001 0.000 0.000 3.431 0.000 0.000 -1.399 0.000 0.000 0.036 0.001 0.000 0.000 0.000 -0.008 0.048 0.000 3.221 0.042 0.000 -1.227 -0.026 0.000 0.000 0.026 -0.014 -0.002 -0.032 0.026 0.000 0.042 3.283 0.000 -0.026 -1.276 0.000 0.000 -0.021 -0.010 -0.006 0.000 0.000 -1.399 0.000 0.000 1.379 0.000 0.000 -0.028 -0.001 0.000 0.000 0.000 0.008 -0.042 0.000 -1.227 -0.026 0.000 1.243 0.012 0.000 0.000 -0.021 0.015 0.002 0.032 -0.009 0.000 -0.026 -1.276 0.000 0.012 1.280 0.000 0.000 0.017 0.009 0.008 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.026 -0.021 0.000 -0.021 0.017 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.010 0.000 0.015 0.009 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.002 -0.006 0.000 0.002 0.008 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3002547 Edisp (eV): -12.75204 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.03998 1163.03998 1163.03998 Ewald -5527.41088 -8409.61101 -7183.54360 0.00000 -0.00000 396.43330 Hartree 5750.69557 3853.23934 4367.29688 -0.00003 0.00003 261.72811 E(xc) -2510.02850 -2514.63017 -2510.60905 0.00015 0.00003 1.34112 Local -8521.97916 -3957.25067 -5462.06876 0.00183 -0.00004 -632.01363 n-local -688.38372 -697.49694 -687.35622 -0.01439 -0.00015 -2.08915 augment 157.64440 171.18539 155.12728 -0.00213 0.00018 -0.71751 Kinetic 10190.05948 10408.27530 10171.91019 0.06179 0.00210 -25.01264 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.81507 -15.05716 -13.75853 -0.00000 0.00000 0.38154 ------------------------------------------------------------------------------------- Total -0.17789 1.69408 0.03818 0.00000 0.00000 0.05113 in kB -0.19197 1.82816 0.04120 0.00000 0.00000 0.05518 external pressure = 0.56 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.67 direct lattice vectors reciprocal lattice vectors 19.809472064 0.000000000 -0.169546029 0.050521905 -0.063012624 0.004790798 9.904736032 7.934917965 -0.084773015 0.000000000 0.126025247 0.000000000 -0.896387719 0.000000000 9.452959054 0.000906149 0.000000000 0.105872908 length of vectors 19.810197609 12.691489488 9.495364438 0.080907387 0.126025247 0.105876785 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.124E+03 -.483E-06 0.488E+02 0.123E+03 0.178E-10 -.490E+02 0.736E+00 -.136E-19 0.230E+00 -.121E-02 0.175E-06 0.805E-04 0.124E+03 0.483E-06 -.488E+02 -.123E+03 -.200E-10 0.490E+02 -.736E+00 0.136E-19 -.230E+00 0.121E-02 -.175E-06 -.805E-04 -.135E+03 0.400E-05 0.647E+02 0.135E+03 0.435E-11 -.645E+02 0.318E+00 0.000E+00 -.161E+00 0.501E-03 -.641E-06 0.163E-02 0.135E+03 -.400E-05 -.647E+02 -.135E+03 0.508E-11 0.645E+02 -.318E+00 0.000E+00 0.161E+00 -.501E-03 0.641E-06 -.163E-02 -.350E+02 -.755E+02 -.614E+02 0.345E+02 0.750E+02 0.619E+02 0.415E+00 0.540E+00 -.390E+00 -.115E-02 0.300E-02 -.219E-02 0.350E+02 -.755E+02 0.614E+02 -.345E+02 0.750E+02 -.619E+02 -.415E+00 0.540E+00 0.390E+00 0.115E-02 0.300E-02 0.219E-02 0.350E+02 0.755E+02 0.614E+02 -.345E+02 -.750E+02 -.619E+02 -.415E+00 -.540E+00 0.390E+00 0.115E-02 -.300E-02 0.219E-02 -.350E+02 0.755E+02 -.614E+02 0.345E+02 -.750E+02 0.619E+02 0.415E+00 -.540E+00 -.390E+00 -.115E-02 -.300E-02 -.219E-02 -.663E-12 -.344E-13 -.220E-11 -.703E-13 -.812E-12 0.189E-12 -.252E-28 0.000E+00 -.202E-27 0.458E-12 0.152E-11 -.102E-12 0.163E-13 0.817E-13 0.160E-13 0.214E-11 -.740E-11 -.415E-11 -.757E-28 0.000E+00 0.000E+00 -.119E-11 0.535E-12 0.343E-12 -.772E-13 -.557E-14 -.383E-13 -.651E-12 -.132E-11 -.481E-11 0.252E-27 0.000E+00 0.000E+00 0.113E-11 0.685E-12 -.866E-12 -.508E-12 -.396E-12 0.181E-11 0.204E-12 0.205E-11 -.165E-11 -.303E-27 0.000E+00 0.000E+00 -.150E-11 -.106E-11 0.139E-11 -.772E+00 -.120E+01 -.178E+00 0.686E+00 0.129E+01 -.395E-01 0.546E-01 -.495E-01 0.198E+00 0.343E-04 0.428E-04 0.346E-03 0.772E+00 -.120E+01 0.178E+00 -.686E+00 0.129E+01 0.395E-01 -.546E-01 -.495E-01 -.198E+00 -.344E-04 0.428E-04 -.346E-03 0.772E+00 0.120E+01 0.178E+00 -.686E+00 -.129E+01 0.395E-01 -.546E-01 0.495E-01 -.198E+00 -.343E-04 -.428E-04 -.346E-03 -.772E+00 0.120E+01 -.178E+00 0.686E+00 -.129E+01 -.395E-01 0.546E-01 0.495E-01 0.198E+00 0.344E-04 -.428E-04 0.346E-03 -.491E+02 0.162E+01 -.555E+01 0.478E+02 -.322E+01 0.601E+01 0.124E+01 0.160E+01 -.521E+00 -.150E-03 0.620E-03 -.359E-03 0.491E+02 0.162E+01 0.555E+01 -.478E+02 -.322E+01 -.601E+01 -.124E+01 0.160E+01 0.521E+00 0.150E-03 0.619E-03 0.359E-03 0.491E+02 -.162E+01 0.555E+01 -.478E+02 0.322E+01 -.601E+01 -.124E+01 -.160E+01 0.521E+00 0.150E-03 -.620E-03 0.359E-03 -.491E+02 -.162E+01 -.555E+01 0.478E+02 0.322E+01 0.601E+01 0.124E+01 -.160E+01 -.521E+00 -.150E-03 -.619E-03 -.359E-03 0.539E+02 -.713E+00 0.937E+01 -.565E+02 0.234E+01 -.964E+01 0.260E+01 -.162E+01 0.259E+00 -.644E-03 -.698E-03 -.364E-03 -.539E+02 -.713E+00 -.937E+01 0.565E+02 0.234E+01 0.964E+01 -.260E+01 -.162E+01 -.259E+00 0.644E-03 -.698E-03 0.364E-03 -.539E+02 0.713E+00 -.937E+01 0.565E+02 -.234E+01 0.964E+01 -.260E+01 0.162E+01 -.259E+00 0.644E-03 0.698E-03 0.364E-03 0.539E+02 0.713E+00 0.937E+01 -.565E+02 -.234E+01 -.964E+01 0.260E+01 0.162E+01 0.259E+00 -.644E-03 0.698E-03 -.364E-03 0.307E+01 0.616E-05 -.473E+02 -.340E+01 -.764E-11 0.475E+02 0.307E+00 0.000E+00 -.166E+00 0.188E-02 -.401E-06 0.355E-02 -.307E+01 -.616E-05 0.473E+02 0.340E+01 -.215E-11 -.475E+02 -.307E+00 0.000E+00 0.166E+00 -.188E-02 0.401E-06 -.355E-02 0.328E+02 0.150E-05 0.641E+02 -.333E+02 -.991E-11 -.646E+02 0.598E+00 -.271E-19 0.525E+00 0.357E-03 -.297E-06 0.335E-03 -.328E+02 -.150E-05 -.641E+02 0.333E+02 0.456E-11 0.646E+02 -.598E+00 0.271E-19 -.525E+00 -.357E-03 0.297E-06 -.335E-03 0.202E+02 -.784E+02 0.296E+02 -.206E+02 0.785E+02 -.300E+02 0.391E+00 -.869E-01 0.356E+00 -.376E-03 0.155E-03 0.539E-03 -.202E+02 -.784E+02 -.296E+02 0.206E+02 0.785E+02 0.300E+02 -.391E+00 -.869E-01 -.356E+00 0.376E-03 0.154E-03 -.538E-03 -.202E+02 0.784E+02 -.296E+02 0.206E+02 -.785E+02 0.300E+02 -.391E+00 0.869E-01 -.356E+00 0.376E-03 -.155E-03 -.539E-03 0.202E+02 0.784E+02 0.296E+02 -.206E+02 -.785E+02 -.300E+02 0.391E+00 0.869E-01 0.356E+00 -.376E-03 -.154E-03 0.538E-03 0.186E+02 -.226E+03 0.966E+02 -.281E+02 0.262E+03 -.116E+03 0.953E+01 -.361E+02 0.195E+02 0.170E-03 -.455E-03 0.293E-03 -.186E+02 -.226E+03 -.966E+02 0.281E+02 0.262E+03 0.116E+03 -.953E+01 -.361E+02 -.195E+02 -.171E-03 -.455E-03 -.293E-03 -.186E+02 0.226E+03 -.966E+02 0.281E+02 -.262E+03 0.116E+03 -.953E+01 0.361E+02 -.195E+02 -.170E-03 0.455E-03 -.293E-03 0.186E+02 0.226E+03 0.966E+02 -.281E+02 -.262E+03 -.116E+03 0.953E+01 0.361E+02 0.195E+02 0.171E-03 0.455E-03 0.293E-03 0.109E+02 0.223E+03 0.110E+03 -.181E+02 -.259E+03 -.132E+03 0.725E+01 0.362E+02 0.224E+02 -.845E-03 -.222E-02 0.269E-03 -.109E+02 0.223E+03 -.110E+03 0.181E+02 -.259E+03 0.132E+03 -.725E+01 0.362E+02 -.224E+02 0.845E-03 -.222E-02 -.269E-03 -.109E+02 -.223E+03 -.110E+03 0.181E+02 0.259E+03 0.132E+03 -.725E+01 -.362E+02 -.224E+02 0.845E-03 0.222E-02 -.269E-03 0.109E+02 -.223E+03 0.110E+03 -.181E+02 0.259E+03 -.132E+03 0.725E+01 -.362E+02 0.224E+02 -.845E-03 0.222E-02 0.269E-03 0.441E+02 0.100E+02 -.226E+03 -.593E+02 -.114E+02 0.267E+03 0.153E+02 0.135E+01 -.411E+02 -.198E-03 0.852E-03 0.215E-03 -.441E+02 0.100E+02 0.226E+03 0.593E+02 -.114E+02 -.267E+03 -.153E+02 0.135E+01 0.411E+02 0.198E-03 0.852E-03 -.215E-03 -.441E+02 -.100E+02 0.226E+03 0.593E+02 0.114E+02 -.267E+03 -.153E+02 -.135E+01 0.411E+02 0.198E-03 -.852E-03 -.215E-03 0.441E+02 -.100E+02 -.226E+03 -.593E+02 0.114E+02 0.267E+03 0.153E+02 -.135E+01 -.411E+02 -.198E-03 -.852E-03 0.215E-03 -.717E+01 -.198E+03 0.106E+03 -.120E+01 0.232E+03 -.124E+03 0.847E+01 -.345E+02 0.178E+02 -.223E-03 0.130E-02 0.831E-03 0.717E+01 -.198E+03 -.106E+03 0.120E+01 0.232E+03 0.124E+03 -.847E+01 -.345E+02 -.178E+02 0.223E-03 0.130E-02 -.831E-03 0.717E+01 0.198E+03 -.106E+03 0.120E+01 -.232E+03 0.124E+03 -.847E+01 0.345E+02 -.178E+02 0.223E-03 -.130E-02 -.831E-03 -.717E+01 0.198E+03 0.106E+03 -.120E+01 -.232E+03 -.124E+03 0.847E+01 0.345E+02 0.178E+02 -.223E-03 -.130E-02 0.831E-03 0.800E+01 0.193E+03 0.108E+03 -.190E+02 -.225E+03 -.124E+03 0.110E+02 0.316E+02 0.169E+02 0.767E-03 -.385E-03 -.920E-04 -.800E+01 0.193E+03 -.108E+03 0.190E+02 -.225E+03 0.124E+03 -.110E+02 0.316E+02 -.169E+02 -.767E-03 -.385E-03 0.917E-04 -.800E+01 -.193E+03 -.108E+03 0.190E+02 0.225E+03 0.124E+03 -.110E+02 -.316E+02 -.169E+02 -.767E-03 0.385E-03 0.920E-04 0.800E+01 -.193E+03 0.108E+03 -.190E+02 0.225E+03 -.124E+03 0.110E+02 -.316E+02 0.169E+02 0.767E-03 0.385E-03 -.917E-04 0.220E+02 -.893E+01 -.222E+03 -.349E+02 0.977E+01 0.261E+03 0.130E+02 -.864E+00 -.394E+02 0.150E-02 -.112E-02 0.510E-03 -.220E+02 -.893E+01 0.222E+03 0.349E+02 0.977E+01 -.261E+03 -.130E+02 -.864E+00 0.394E+02 -.150E-02 -.112E-02 -.509E-03 -.220E+02 0.893E+01 0.222E+03 0.349E+02 -.977E+01 -.261E+03 -.130E+02 0.864E+00 0.394E+02 -.150E-02 0.112E-02 -.510E-03 0.220E+02 0.893E+01 -.222E+03 -.349E+02 -.977E+01 0.261E+03 0.130E+02 0.864E+00 -.394E+02 0.150E-02 0.112E-02 0.509E-03 -.240E+03 -.474E+02 -.191E+02 0.280E+03 0.536E+02 0.246E+02 -.402E+02 -.611E+01 -.547E+01 -.126E-02 0.539E-03 -.850E-03 0.240E+03 -.474E+02 0.191E+02 -.280E+03 0.536E+02 -.246E+02 0.402E+02 -.611E+01 0.547E+01 0.126E-02 0.540E-03 0.850E-03 0.240E+03 0.474E+02 0.191E+02 -.280E+03 -.536E+02 -.246E+02 0.402E+02 0.611E+01 0.547E+01 0.126E-02 -.539E-03 0.850E-03 -.240E+03 0.474E+02 -.191E+02 0.280E+03 -.536E+02 0.246E+02 -.402E+02 0.611E+01 -.547E+01 -.126E-02 -.540E-03 -.850E-03 -.277E+03 0.242E+02 -.170E+01 0.324E+03 -.269E+02 0.249E+01 -.472E+02 0.275E+01 -.799E+00 -.822E-04 -.373E-03 0.319E-03 0.277E+03 0.242E+02 0.170E+01 -.324E+03 -.269E+02 -.249E+01 0.472E+02 0.275E+01 0.799E+00 0.823E-04 -.373E-03 -.319E-03 0.277E+03 -.242E+02 0.170E+01 -.324E+03 0.269E+02 -.249E+01 0.472E+02 -.275E+01 0.799E+00 0.822E-04 0.373E-03 -.319E-03 -.277E+03 -.242E+02 -.170E+01 0.324E+03 0.269E+02 0.249E+01 -.472E+02 -.275E+01 -.799E+00 -.823E-04 0.373E-03 0.319E-03 -.155E+02 0.729E-05 -.114E+03 0.184E+01 -.731E-11 0.823E+02 0.137E+02 -.271E-19 0.320E+02 0.101E-02 -.252E-06 0.417E-02 0.155E+02 -.729E-05 0.114E+03 -.184E+01 -.299E-12 -.823E+02 -.137E+02 0.271E-19 -.320E+02 -.101E-02 0.252E-06 -.417E-02 -.790E+00 0.841E-05 -.101E+03 -.204E+01 -.311E-11 0.674E+02 0.283E+01 0.000E+00 0.332E+02 0.207E-02 0.351E-07 -.109E-02 0.790E+00 -.841E-05 0.101E+03 0.204E+01 -.573E-13 -.674E+02 -.283E+01 0.000E+00 -.332E+02 -.207E-02 -.351E-07 0.109E-02 0.252E+02 0.515E+02 -.307E+01 -.295E+02 -.192E+02 -.526E+01 0.424E+01 -.323E+02 0.835E+01 -.252E-03 0.100E-02 -.197E-04 -.252E+02 0.515E+02 0.307E+01 0.295E+02 -.192E+02 0.526E+01 -.424E+01 -.323E+02 -.835E+01 0.253E-03 0.100E-02 0.195E-04 -.252E+02 -.515E+02 0.307E+01 0.295E+02 0.192E+02 0.526E+01 -.424E+01 0.323E+02 -.835E+01 0.252E-03 -.100E-02 0.197E-04 0.252E+02 -.515E+02 -.307E+01 -.295E+02 0.192E+02 -.526E+01 0.424E+01 0.323E+02 0.835E+01 -.253E-03 -.100E-02 -.195E-04 0.218E+02 -.114E+03 0.130E+03 -.603E+02 0.109E+03 -.142E+03 0.385E+02 0.435E+01 0.122E+02 0.126E-04 0.550E-03 -.136E-02 -.218E+02 -.114E+03 -.130E+03 0.603E+02 0.109E+03 0.142E+03 -.385E+02 0.435E+01 -.122E+02 -.130E-04 0.550E-03 0.136E-02 -.218E+02 0.114E+03 -.130E+03 0.603E+02 -.109E+03 0.142E+03 -.385E+02 -.435E+01 -.122E+02 -.126E-04 -.550E-03 0.136E-02 0.218E+02 0.114E+03 0.130E+03 -.603E+02 -.109E+03 -.142E+03 0.385E+02 -.435E+01 0.122E+02 0.130E-04 -.550E-03 -.136E-02 0.213E+02 0.958E+02 0.111E+03 -.572E+02 -.824E+02 -.112E+03 0.359E+02 -.134E+02 0.125E+01 0.417E-02 -.677E-03 -.192E-02 -.213E+02 0.958E+02 -.111E+03 0.572E+02 -.824E+02 0.112E+03 -.359E+02 -.134E+02 -.125E+01 -.417E-02 -.677E-03 0.192E-02 -.213E+02 -.958E+02 -.111E+03 0.572E+02 0.824E+02 0.112E+03 -.359E+02 0.134E+02 -.125E+01 -.417E-02 0.677E-03 0.192E-02 0.213E+02 -.958E+02 0.111E+03 -.572E+02 0.824E+02 -.112E+03 0.359E+02 0.134E+02 0.125E+01 0.417E-02 0.677E-03 -.192E-02 -.212E+02 0.295E+02 -.265E+02 0.432E+02 -.748E+01 0.395E+02 -.219E+02 -.220E+02 -.129E+02 0.447E-03 0.308E-03 0.111E-02 0.212E+02 0.295E+02 0.265E+02 -.432E+02 -.748E+01 -.395E+02 0.219E+02 -.220E+02 0.129E+02 -.447E-03 0.308E-03 -.111E-02 0.212E+02 -.295E+02 0.265E+02 -.432E+02 0.748E+01 -.395E+02 0.219E+02 0.220E+02 0.129E+02 -.447E-03 -.308E-03 -.111E-02 -.212E+02 -.295E+02 -.265E+02 0.432E+02 0.748E+01 0.395E+02 -.219E+02 0.220E+02 -.129E+02 0.447E-03 -.308E-03 0.111E-02 0.359E+02 0.326E-05 -.501E+02 -.645E+02 0.192E-11 0.275E+02 0.286E+02 0.000E+00 0.225E+02 0.454E-03 0.137E-06 -.441E-02 -.359E+02 -.326E-05 0.501E+02 0.645E+02 -.339E-11 -.275E+02 -.286E+02 0.000E+00 -.225E+02 -.454E-03 -.137E-06 0.441E-02 -.726E+02 0.373E-05 -.344E+02 0.803E+02 -.144E-11 0.357E+02 -.774E+01 0.000E+00 -.137E+01 0.776E-04 -.698E-07 0.312E-03 0.726E+02 -.373E-05 0.344E+02 -.803E+02 0.802E-12 -.357E+02 0.774E+01 0.000E+00 0.137E+01 -.776E-04 0.698E-07 -.312E-03 0.302E+02 0.110E-05 -.923E+02 -.341E+02 -.103E-11 0.999E+02 0.391E+01 0.000E+00 -.751E+01 0.136E-03 -.656E-09 0.331E-03 -.302E+02 -.110E-05 0.923E+02 0.341E+02 0.517E-12 -.999E+02 -.391E+01 0.000E+00 0.751E+01 -.136E-03 0.655E-09 -.331E-03 -.518E+02 -.188E-06 -.397E+02 0.583E+02 0.168E-12 0.428E+02 -.662E+01 0.000E+00 -.306E+01 0.205E-03 -.639E-08 -.129E-03 0.518E+02 0.188E-06 0.397E+02 -.583E+02 -.543E-12 -.428E+02 0.662E+01 0.000E+00 0.306E+01 -.205E-03 0.639E-08 0.129E-03 0.500E+02 0.288E-05 -.853E+02 -.554E+02 -.676E-12 0.917E+02 0.544E+01 0.000E+00 -.642E+01 0.216E-03 0.326E-07 -.258E-03 -.500E+02 -.288E-05 0.853E+02 0.554E+02 0.263E-12 -.917E+02 -.544E+01 0.000E+00 0.642E+01 -.216E-03 -.326E-07 0.258E-03 -.337E+02 0.296E+02 -.480E+02 0.379E+02 -.317E+02 0.531E+02 -.420E+01 0.212E+01 -.514E+01 -.973E-04 0.504E-04 -.261E-03 0.337E+02 0.296E+02 0.480E+02 -.379E+02 -.317E+02 -.531E+02 0.420E+01 0.212E+01 0.514E+01 0.974E-04 0.505E-04 0.261E-03 0.337E+02 -.296E+02 0.480E+02 -.379E+02 0.317E+02 -.531E+02 0.420E+01 -.212E+01 0.514E+01 0.973E-04 -.504E-04 0.261E-03 -.337E+02 -.296E+02 -.480E+02 0.379E+02 0.317E+02 0.531E+02 -.420E+01 -.212E+01 -.514E+01 -.974E-04 -.505E-04 -.261E-03 0.418E+02 0.631E+02 0.226E+02 -.461E+02 -.690E+02 -.249E+02 0.427E+01 0.589E+01 0.229E+01 -.106E-03 -.661E-04 -.129E-03 -.418E+02 0.631E+02 -.226E+02 0.461E+02 -.690E+02 0.249E+02 -.427E+01 0.589E+01 -.229E+01 0.106E-03 -.660E-04 0.128E-03 -.418E+02 -.631E+02 -.226E+02 0.461E+02 0.690E+02 0.249E+02 -.427E+01 -.589E+01 -.229E+01 0.106E-03 0.661E-04 0.129E-03 0.418E+02 -.631E+02 0.226E+02 -.461E+02 0.690E+02 -.249E+02 0.427E+01 -.589E+01 0.229E+01 -.106E-03 0.660E-04 -.128E-03 -.587E+02 -.163E+02 0.528E+02 0.652E+02 0.154E+02 -.575E+02 -.651E+01 0.922E+00 0.469E+01 -.119E-03 0.803E-04 0.131E-03 0.587E+02 -.163E+02 -.528E+02 -.652E+02 0.154E+02 0.575E+02 0.651E+01 0.922E+00 -.469E+01 0.119E-03 0.802E-04 -.131E-03 0.587E+02 0.163E+02 -.528E+02 -.652E+02 -.154E+02 0.575E+02 0.651E+01 -.922E+00 -.469E+01 0.119E-03 -.803E-04 -.131E-03 -.587E+02 0.163E+02 0.528E+02 0.652E+02 -.154E+02 -.575E+02 -.651E+01 -.922E+00 0.469E+01 -.119E-03 -.802E-04 0.131E-03 -.316E+02 -.465E+02 -.249E+02 0.341E+02 0.500E+02 0.316E+02 -.257E+01 -.354E+01 -.662E+01 -.493E-04 0.774E-04 0.880E-04 0.316E+02 -.465E+02 0.249E+02 -.341E+02 0.500E+02 -.316E+02 0.257E+01 -.354E+01 0.662E+01 0.492E-04 0.773E-04 -.880E-04 0.316E+02 0.465E+02 0.249E+02 -.341E+02 -.500E+02 -.316E+02 0.257E+01 0.354E+01 0.662E+01 0.493E-04 -.774E-04 -.880E-04 -.316E+02 0.465E+02 -.249E+02 0.341E+02 -.500E+02 0.316E+02 -.257E+01 0.354E+01 -.662E+01 -.492E-04 -.773E-04 0.880E-04 -.484E+02 0.290E+02 0.668E+02 0.536E+02 -.299E+02 -.733E+02 -.514E+01 0.840E+00 0.656E+01 0.221E-03 -.257E-03 -.233E-03 0.484E+02 0.290E+02 -.668E+02 -.536E+02 -.299E+02 0.733E+02 0.514E+01 0.840E+00 -.656E+01 -.221E-03 -.257E-03 0.233E-03 0.484E+02 -.290E+02 -.668E+02 -.536E+02 0.299E+02 0.733E+02 0.514E+01 -.840E+00 -.656E+01 -.221E-03 0.257E-03 0.233E-03 -.484E+02 -.290E+02 0.668E+02 0.536E+02 0.299E+02 -.733E+02 -.514E+01 -.840E+00 0.656E+01 0.221E-03 0.257E-03 -.233E-03 -.325E+02 0.482E+02 -.217E+02 0.354E+02 -.521E+02 0.279E+02 -.290E+01 0.381E+01 -.624E+01 0.220E-03 -.295E-03 -.661E-04 0.325E+02 0.482E+02 0.217E+02 -.354E+02 -.521E+02 -.279E+02 0.290E+01 0.381E+01 0.624E+01 -.220E-03 -.295E-03 0.661E-04 0.325E+02 -.482E+02 0.217E+02 -.354E+02 0.521E+02 -.279E+02 0.290E+01 -.381E+01 0.624E+01 -.220E-03 0.295E-03 0.661E-04 -.325E+02 -.482E+02 -.217E+02 0.354E+02 0.521E+02 0.279E+02 -.290E+01 -.381E+01 -.624E+01 0.220E-03 0.295E-03 -.661E-04 -.291E+01 0.801E+02 -.615E+00 0.358E+01 -.878E+02 -.196E+00 -.696E+00 0.769E+01 0.821E+00 0.345E-04 -.962E-04 0.163E-03 0.291E+01 0.801E+02 0.615E+00 -.358E+01 -.878E+02 0.196E+00 0.696E+00 0.769E+01 -.821E+00 -.345E-04 -.961E-04 -.163E-03 0.291E+01 -.801E+02 0.615E+00 -.358E+01 0.878E+02 0.196E+00 0.696E+00 -.769E+01 -.821E+00 -.345E-04 0.962E-04 -.163E-03 -.291E+01 -.801E+02 -.615E+00 0.358E+01 0.878E+02 -.196E+00 -.696E+00 -.769E+01 0.821E+00 0.345E-04 0.961E-04 0.163E-03 0.460E+02 -.122E+02 0.202E+02 -.529E+02 0.141E+02 -.238E+02 0.687E+01 -.189E+01 0.358E+01 0.173E-03 -.807E-04 0.239E-03 -.460E+02 -.122E+02 -.202E+02 0.529E+02 0.141E+02 0.238E+02 -.687E+01 -.189E+01 -.358E+01 -.173E-03 -.807E-04 -.239E-03 -.460E+02 0.122E+02 -.202E+02 0.529E+02 -.141E+02 0.238E+02 -.687E+01 0.189E+01 -.358E+01 -.173E-03 0.807E-04 -.239E-03 0.460E+02 0.122E+02 0.202E+02 -.529E+02 -.141E+02 -.238E+02 0.687E+01 0.189E+01 0.358E+01 0.173E-03 0.807E-04 0.239E-03 -.590E+02 0.417E-05 0.149E+02 0.660E+02 0.100E-12 -.174E+02 -.706E+01 0.000E+00 0.241E+01 -.312E-03 0.196E-07 -.231E-03 0.590E+02 -.417E-05 -.149E+02 -.660E+02 -.472E-12 0.174E+02 0.706E+01 0.000E+00 -.241E+01 0.312E-03 -.196E-07 0.231E-03 0.118E+02 -.345E-06 -.786E+02 -.121E+02 0.916E-14 0.868E+02 0.276E+00 0.000E+00 -.811E+01 0.864E-04 0.470E-07 -.373E-03 -.118E+02 0.345E-06 0.786E+02 0.121E+02 -.130E-12 -.868E+02 -.276E+00 0.000E+00 0.811E+01 -.864E-04 -.470E-07 0.373E-03 ----------------------------------------------------------------------------------------------- -.149E-09 -.257E-09 0.277E-09 -.512E-12 -.219E-12 0.639E-12 -.249E-13 -.231E-13 0.195E-13 0.108E-10 0.428E-10 -.130E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46550 0.00000 3.94623 -0.018514 -0.000000 -0.044337 5.44758 0.00000 5.33719 0.018514 -0.000000 0.044337 2.90246 0.00000 8.62219 -0.000568 -0.000000 0.041723 16.01062 0.00000 0.66122 0.000568 -0.000000 -0.041723 22.94492 4.89531 7.76933 -0.010648 0.025342 -0.014250 15.77764 4.89531 1.34453 0.010648 0.025342 0.014250 5.87290 3.03961 1.42931 0.010648 -0.025342 0.014250 13.04018 3.03961 7.85411 -0.010648 -0.025342 -0.014250 9.45654 0.00000 4.64171 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.50417 3.96746 4.68409 -0.000000 -0.000000 -0.000000 14.40891 3.96746 4.59932 -0.000000 -0.000000 -0.000000 19.63552 4.00347 2.18277 -0.025973 0.024701 -0.016598 19.08704 4.00347 6.93109 0.025973 0.024701 0.016598 9.18230 3.93144 7.01587 0.025973 -0.024701 0.016598 9.73078 3.93144 2.26755 -0.025973 -0.024701 -0.016598 21.27430 5.24744 4.70630 -0.015596 -0.006022 -0.042155 17.44826 5.24744 4.40757 0.015596 -0.006022 0.042155 7.54352 2.68748 4.49234 0.015596 0.006022 0.042155 11.36956 2.68748 4.79107 -0.015596 0.006022 -0.042155 16.99776 2.73540 9.22708 -0.033966 0.003263 -0.040076 21.72480 2.73540 -0.11322 0.033966 0.003263 0.040076 11.82006 5.19951 -0.02844 0.033966 -0.003263 0.040076 7.09302 5.19951 9.31186 -0.033966 -0.003263 -0.040076 3.93308 0.00000 2.42965 -0.022377 -0.000000 0.011414 14.98001 0.00000 6.85376 0.022377 -0.000000 -0.011414 2.13485 0.00000 5.52361 0.015712 -0.000000 0.016088 16.77823 0.00000 3.75980 -0.015712 -0.000000 -0.016088 23.36968 6.15816 1.12946 -0.014570 -0.010526 0.000528 15.35288 6.15816 7.98441 0.014570 -0.010526 -0.000528 5.44814 1.77675 8.06918 0.014570 0.010526 -0.000528 13.46494 1.77675 1.21423 -0.014570 0.010526 0.000528 20.37759 3.87853 8.50081 -0.008233 -0.050823 -0.006238 18.34496 3.87853 0.61306 0.008233 -0.050823 0.006238 8.44023 4.05639 0.69783 0.008233 0.050823 0.006238 10.47286 4.05639 8.58558 -0.008233 0.050823 -0.006238 20.89886 4.13374 3.80699 -0.048964 -0.038785 0.021316 17.82370 4.13374 5.30688 0.048964 -0.038785 -0.021316 7.91896 3.80118 5.39165 0.048964 0.038785 -0.021316 10.99412 3.80118 3.89176 -0.048964 0.038785 0.021316 20.65699 5.07169 6.03239 0.005806 -0.023097 0.010146 18.06557 5.07169 3.08148 -0.005806 -0.023097 -0.010146 8.16083 2.86323 3.16625 -0.005806 0.023097 -0.010146 10.75225 2.86323 6.11716 0.005806 0.023097 0.010146 20.83996 6.54796 4.09344 0.045229 -0.022593 -0.026552 17.88259 6.54796 5.02042 -0.045229 -0.022593 0.026552 7.97786 1.38696 5.10520 -0.045229 0.022593 0.026552 10.93523 1.38696 4.17822 0.045229 0.022593 -0.026552 20.29449 1.45492 8.73291 -0.033445 -0.003042 0.024813 18.42807 1.45492 0.38096 0.033445 -0.003042 -0.024813 8.52333 6.48000 0.46573 0.033445 0.003042 -0.024813 10.38975 6.48000 8.81768 -0.033445 0.003042 0.024813 21.19004 2.91796 1.26386 0.014784 -0.035697 0.030556 17.53251 2.91796 7.85001 -0.014784 -0.035697 -0.030556 7.62778 5.01696 7.93478 -0.014784 0.035697 -0.030556 11.28531 5.01696 1.34863 0.014784 0.035697 0.030556 22.75849 5.31542 4.85206 -0.031805 0.057325 -0.022957 15.96406 5.31542 4.26181 0.031805 0.057325 0.022957 6.05933 2.61949 4.34658 0.031805 -0.057325 0.022957 12.85376 2.61949 4.93683 -0.031805 -0.057325 -0.022957 3.38275 2.65355 0.06647 0.027469 0.028595 0.030114 15.53034 2.65355 9.21694 -0.027469 0.028595 -0.030114 25.43507 5.28137 9.13217 -0.027469 -0.028595 -0.030114 13.28748 5.28137 -0.01830 0.027469 -0.028595 0.030114 0.81940 0.00000 1.88981 0.023058 -0.000000 0.054957 18.09369 0.00000 7.39360 -0.023058 -0.000000 -0.054957 9.98085 0.00000 6.61161 -0.013882 -0.000000 -0.065127 8.93223 0.00000 2.67180 0.013882 -0.000000 0.065127 3.57666 2.68250 5.99959 -0.024197 -0.004477 0.003976 15.33642 2.68250 3.28383 0.024197 -0.004477 -0.003976 25.24116 5.25241 3.19905 0.024197 0.004477 -0.003976 13.48140 5.25241 5.91481 -0.024197 0.004477 0.003976 20.36515 5.79540 1.43073 -0.011318 -0.001933 -0.008195 18.35740 5.79540 7.68314 0.011318 -0.001933 0.008195 8.45267 2.13952 7.76791 0.011318 0.001933 0.008195 10.46042 2.13952 1.51550 -0.011318 0.001933 -0.008195 19.69856 2.18340 6.15268 0.014864 -0.006927 -0.057767 19.02400 2.18340 2.96119 -0.014864 -0.006927 0.057767 9.11926 5.75151 3.04596 -0.014864 0.006927 0.057767 9.79382 5.75151 6.23745 0.014864 0.006927 -0.057767 3.60033 3.00018 3.11237 0.010635 0.002640 0.010558 15.31276 3.00018 6.17104 -0.010635 0.002640 -0.010558 25.21749 4.93474 6.08627 -0.010635 -0.002640 -0.010558 13.50506 4.93474 3.02760 0.010635 -0.002640 0.010558 12.20911 0.00000 7.95280 0.028963 -0.000000 -0.023953 6.70398 0.00000 1.33061 -0.028963 -0.000000 0.023953 1.78877 0.00000 2.07569 -0.088659 -0.000000 -0.041242 17.12432 0.00000 7.20772 0.088659 -0.000000 0.041242 0.38012 0.00000 2.75654 0.014282 -0.000000 0.050269 18.53296 0.00000 6.52687 -0.014282 -0.000000 -0.050269 10.88295 0.00000 7.04448 -0.049470 -0.000000 -0.023744 8.03013 0.00000 2.23893 0.049470 -0.000000 0.023744 9.35700 0.00000 7.35673 0.036497 -0.000000 -0.014635 9.55608 0.00000 1.92669 -0.036497 -0.000000 0.014635 4.17887 2.35182 6.73591 0.001418 0.025591 0.015623 14.73421 2.35182 2.54751 -0.001418 0.025591 -0.015623 24.63895 5.58309 2.46273 -0.001418 -0.025591 -0.015623 14.08361 5.58309 6.65113 0.001418 -0.025591 0.015623 3.03534 1.90205 5.71237 0.002783 -0.000442 0.036048 15.87774 1.90205 3.57104 -0.002783 -0.000442 -0.036048 25.78248 6.03286 3.48627 -0.002783 0.000442 -0.036048 12.94008 6.03286 5.62760 0.002783 0.000442 0.036048 21.17069 5.68499 0.87724 0.018931 -0.008954 0.001409 17.55187 5.68499 8.23663 -0.018931 -0.008954 -0.001409 7.64713 2.24993 8.32140 -0.018931 0.008954 -0.001409 11.26595 2.24993 0.96201 0.018931 0.008954 0.001409 20.70444 6.23125 2.24861 -0.047410 0.018758 0.041727 18.01811 6.23125 6.86526 0.047410 0.018758 -0.041727 8.11338 1.70367 6.95003 0.047410 -0.018758 -0.041727 10.79971 1.70367 2.33338 -0.047410 -0.018758 0.041727 20.31463 2.08186 5.40373 0.067614 0.021761 0.017855 18.40792 2.08186 3.71014 -0.067614 0.021761 -0.017855 8.50319 5.85305 3.79491 -0.067614 -0.021761 -0.017855 10.40990 5.85305 5.48850 0.067614 -0.021761 0.017855 20.08592 1.70134 6.92449 -0.012291 -0.038213 -0.033380 18.63664 1.70134 2.18937 0.012291 -0.038213 0.033380 8.73190 6.23357 2.27415 0.012291 0.038213 0.033380 10.18118 6.23357 7.00927 -0.012291 0.038213 -0.033380 3.68125 2.02089 3.00271 -0.001179 -0.022474 0.021170 15.23184 2.02089 6.28070 0.001179 -0.022474 -0.021170 25.13657 5.91402 6.19593 0.001179 0.022474 -0.021170 13.58598 5.91402 2.91794 -0.001179 0.022474 0.021170 22.55752 3.22151 2.49665 0.023886 -0.005402 0.011859 16.16504 3.22151 6.61722 -0.023886 -0.005402 -0.011859 6.26030 4.71340 6.70199 -0.023886 0.005402 -0.011859 12.65278 4.71340 2.58142 0.023886 0.005402 0.011859 13.15710 0.00000 7.65769 -0.013037 -0.000000 -0.012387 5.75599 0.00000 1.62573 0.013037 -0.000000 0.012387 12.19983 0.00000 8.93435 -0.014252 -0.000000 0.009921 6.71326 0.00000 0.34906 0.014252 -0.000000 -0.009921 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0423061439 eV energy without entropy= -689.0423061439 energy(sigma->0) = -689.04230614 d Force = 0.3327694E-02[ 0.301E-02, 0.364E-02] d Energy = 0.3438201E-02-0.111E-03 d Force =-0.2481790E+00[-0.249E+00,-0.247E+00] d Ewald = 0.5217828E+00-0.770E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003438 1 .order -0.003422 -0.003755 -0.003089 (g-gl).g = 0.180E-01 g.g = 0.189E-01 gl.gl = 0.532E-01 g(Force) = 0.176E-01 g(Stress)= 0.127E-02 ortho =-0.388E-03 gamma = 0.33856 trial = 0.20026 opt step = 0.80104 (harmonic = 1.12825) maximal distance =0.01083300 next E = -689.049446 (d E = -0.01058) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5563146E-02 (-0.3638255E+00) number of electron 560.0000006 magnetization augmentation part 35.1142970 magnetization free energy = -0.676284700526E+03 energy without entropy= -0.676284700526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7094103E-02 (-0.8701903E-02) number of electron 560.0000006 magnetization augmentation part 35.1246087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0007 1.0007 free energy = -0.676291794629E+03 energy without entropy= -0.676291794629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4147588E-03 (-0.1819375E-03) number of electron 560.0000006 magnetization augmentation part 35.1276137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 1.0149 1.8413 free energy = -0.676291379870E+03 energy without entropy= -0.676291379870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.5139783E-04 (-0.1014283E-03) number of electron 560.0000006 magnetization augmentation part 35.1273516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 2.1591 0.9934 0.9934 free energy = -0.676291328472E+03 energy without entropy= -0.676291328472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.4638496E-05 (-0.1482906E-04) number of electron 560.0000006 magnetization augmentation part 35.1264440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 2.3246 0.8336 1.1268 1.1268 free energy = -0.676291333111E+03 energy without entropy= -0.676291333111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.5116548E-05 (-0.4382645E-05) number of electron 560.0000006 magnetization augmentation part 35.1264440 magnetization free energy = -0.676291338228E+03 energy without entropy= -0.676291338228E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2717 2 -35.2717 3 -34.9564 4 -34.9564 5 -34.8163 6 -34.8163 7 -34.8163 8 -34.8163 9 -38.8217 10 -38.9758 11 -38.8101 12 -38.8101 13 -38.8321 14 -38.8321 15 -38.8321 16 -38.8321 17 -94.9657 18 -94.9657 19 -94.9657 20 -94.9657 21 -94.7329 22 -94.7329 23 -94.7329 24 -94.7329 25 -93.7312 26 -93.7312 27 -93.2098 28 -93.2098 29 -93.0359 30 -93.0359 31 -93.0359 32 -93.0359 33 -74.3107 34 -74.3107 35 -74.3107 36 -74.3107 37 -74.4786 38 -74.4786 39 -74.4786 40 -74.4786 41 -74.4514 42 -74.4514 43 -74.4514 44 -74.4514 45 -74.6330 46 -74.6330 47 -74.6330 48 -74.6330 49 -74.5024 50 -74.5024 51 -74.5024 52 -74.5024 53 -74.3818 54 -74.3818 55 -74.3818 56 -74.3818 57 -74.5659 58 -74.5659 59 -74.5659 60 -74.5659 61 -74.0656 62 -74.0656 63 -74.0656 64 -74.0656 65 -74.9561 66 -74.9561 67 -74.5266 68 -74.5266 69 -74.8934 70 -74.8934 71 -74.8934 72 -74.8934 73 -74.8341 74 -74.8341 75 -74.8341 76 -74.8341 77 -75.1037 78 -75.1037 79 -75.1037 80 -75.1037 81 -74.9403 82 -74.9403 83 -74.9403 84 -74.9403 85 -74.8146 86 -74.8146 87 -38.4557 88 -38.4557 89 -38.8560 90 -38.8560 91 -37.6962 92 -37.6962 93 -38.6105 94 -38.6105 95 -38.0279 96 -38.0280 97 -38.0279 98 -38.0280 99 -38.3447 100 -38.3447 101 -38.3447 102 -38.3447 103 -38.3044 104 -38.3044 105 -38.3044 106 -38.3044 107 -38.4400 108 -38.4400 109 -38.4400 110 -38.4400 111 -38.8530 112 -38.8530 113 -38.8530 114 -38.8530 115 -38.5309 116 -38.5309 117 -38.5309 118 -38.5309 119 -38.4426 120 -38.4425 121 -38.4426 122 -38.4425 123 -38.2765 124 -38.2765 125 -38.2765 126 -38.2765 127 -38.3568 128 -38.3568 129 -38.4398 130 -38.4398 E-fermi : -0.0193 XC(G=0): -8.6836 alpha+bet : -7.9383 Fermi energy: -0.0193353775 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9960 2.00000 2 -27.9960 2.00000 3 -27.6957 2.00000 4 -27.6957 2.00000 5 -27.5533 2.00000 6 -27.5532 2.00000 7 -27.5458 2.00000 8 -27.5457 2.00000 9 -23.4320 2.00000 10 -23.4214 2.00000 11 -23.3707 2.00000 12 -23.3665 2.00000 13 -23.1793 2.00000 14 -23.1740 2.00000 15 -23.1144 2.00000 16 -23.1098 2.00000 17 -19.8925 2.00000 18 -19.8534 2.00000 19 -19.8368 2.00000 20 -19.7995 2.00000 21 -19.7402 2.00000 22 -19.7147 2.00000 23 -19.7062 2.00000 24 -19.7050 2.00000 25 -19.6384 2.00000 26 -19.6301 2.00000 27 -19.6214 2.00000 28 -19.6116 2.00000 29 -19.6105 2.00000 30 -19.5966 2.00000 31 -19.5532 2.00000 32 -19.5496 2.00000 33 -19.4970 2.00000 34 -19.4944 2.00000 35 -19.4587 2.00000 36 -19.4518 2.00000 37 -19.2600 2.00000 38 -19.2165 2.00000 39 -19.1898 2.00000 40 -19.1801 2.00000 41 -19.1708 2.00000 42 -19.1692 2.00000 43 -19.1642 2.00000 44 -19.1566 2.00000 45 -19.1428 2.00000 46 -19.1178 2.00000 47 -19.1050 2.00000 48 -19.0545 2.00000 49 -19.0410 2.00000 50 -19.0305 2.00000 51 -19.0138 2.00000 52 -18.9898 2.00000 53 -18.9837 2.00000 54 -18.9733 2.00000 55 -18.9192 2.00000 56 -18.9128 2.00000 57 -18.9020 2.00000 58 -18.8970 2.00000 59 -18.8716 2.00000 60 -18.8480 2.00000 61 -18.8093 2.00000 62 -18.7831 2.00000 63 -13.4057 2.00000 64 -13.4040 2.00000 65 -12.8290 2.00000 66 -12.8225 2.00000 67 -12.7788 2.00000 68 -12.7754 2.00000 69 -12.6684 2.00000 70 -12.6644 2.00000 71 -11.5136 2.00000 72 -11.5134 2.00000 73 -11.5034 2.00000 74 -11.5015 2.00000 75 -11.4663 2.00000 76 -11.4662 2.00000 77 -11.2292 2.00000 78 -11.2278 2.00000 79 -11.2023 2.00000 80 -11.1974 2.00000 81 -11.1893 2.00000 82 -11.1889 2.00000 83 -11.1421 2.00000 84 -11.1331 2.00000 85 -11.1059 2.00000 86 -11.0995 2.00000 87 -11.0738 2.00000 88 -11.0698 2.00000 89 -11.0502 2.00000 90 -11.0448 2.00000 91 -11.0444 2.00000 92 -11.0409 2.00000 93 -11.0271 2.00000 94 -11.0261 2.00000 95 -9.4426 2.00000 96 -9.2699 2.00000 97 -9.2547 2.00000 98 -9.1144 2.00000 99 -9.0663 2.00000 100 -8.8727 2.00000 101 -8.8555 2.00000 102 -8.6995 2.00000 103 -7.9819 2.00000 104 -7.8210 2.00000 105 -7.7955 2.00000 106 -7.6715 2.00000 107 -7.6646 2.00000 108 -7.6252 2.00000 109 -7.5932 2.00000 110 -7.5830 2.00000 111 -7.5200 2.00000 112 -7.4957 2.00000 113 -7.4886 2.00000 114 -7.4557 2.00000 115 -7.4055 2.00000 116 -7.3891 2.00000 117 -7.3753 2.00000 118 -7.3446 2.00000 119 -7.3113 2.00000 120 -7.3093 2.00000 121 -7.2959 2.00000 122 -7.2736 2.00000 123 -7.1807 2.00000 124 -7.0580 2.00000 125 -7.0183 2.00000 126 -6.9768 2.00000 127 -6.9552 2.00000 128 -6.8632 2.00000 129 -6.7755 2.00000 130 -6.7618 2.00000 131 -6.6443 2.00000 132 -6.6438 2.00000 133 -6.6314 2.00000 134 -6.5903 2.00000 135 -6.5709 2.00000 136 -6.4600 2.00000 137 -6.3914 2.00000 138 -6.3816 2.00000 139 -6.3308 2.00000 140 -6.2434 2.00000 141 -6.2407 2.00000 142 -6.2184 2.00000 143 -6.0884 2.00000 144 -6.0788 2.00000 145 -5.9751 2.00000 146 -5.9668 2.00000 147 -5.7720 2.00000 148 -5.7309 2.00000 149 -5.2994 2.00000 150 -5.2680 2.00000 151 -5.0671 2.00000 152 -5.0276 2.00000 153 -4.8976 2.00000 154 -4.8921 2.00000 155 -4.8442 2.00000 156 -4.7930 2.00000 157 -4.7623 2.00000 158 -4.6336 2.00000 159 -4.5252 2.00000 160 -4.5216 2.00000 161 -4.5135 2.00000 162 -4.4436 2.00000 163 -4.3934 2.00000 164 -4.3505 2.00000 165 -4.3364 2.00000 166 -4.2811 2.00000 167 -4.1740 2.00000 168 -4.1640 2.00000 169 -3.7539 2.00000 170 -3.7409 2.00000 171 -3.7254 2.00000 172 -3.6456 2.00000 173 -3.6250 2.00000 174 -3.6023 2.00000 175 -3.5296 2.00000 176 -3.5033 2.00000 177 -3.4667 2.00000 178 -3.4310 2.00000 179 -3.4020 2.00000 180 -3.3215 2.00000 181 -3.2851 2.00000 182 -3.2740 2.00000 183 -3.2732 2.00000 184 -3.2493 2.00000 185 -3.1885 2.00000 186 -3.1820 2.00000 187 -3.1553 2.00000 188 -3.1346 2.00000 189 -3.1258 2.00000 190 -3.0936 2.00000 191 -3.0360 2.00000 192 -2.9967 2.00000 193 -2.9617 2.00000 194 -2.9283 2.00000 195 -2.9178 2.00000 196 -2.8664 2.00000 197 -2.8383 2.00000 198 -2.8366 2.00000 199 -2.8225 2.00000 200 -2.7741 2.00000 201 -2.7681 2.00000 202 -2.6763 2.00000 203 -2.6231 2.00000 204 -2.6148 2.00000 205 -2.5739 2.00000 206 -2.5627 2.00000 207 -2.5422 2.00000 208 -2.5089 2.00000 209 -2.4138 2.00000 210 -2.4008 2.00000 211 -2.2873 2.00000 212 -2.2546 2.00000 213 -2.2244 2.00000 214 -2.2200 2.00000 215 -2.1687 2.00000 216 -2.1530 2.00000 217 -2.1476 2.00000 218 -2.1085 2.00000 219 -2.0621 2.00000 220 -2.0071 2.00000 221 -1.9510 2.00000 222 -1.9266 2.00000 223 -1.9055 2.00000 224 -1.8218 2.00000 225 -1.7470 2.00000 226 -1.7425 2.00000 227 -1.7159 2.00000 228 -1.6774 2.00000 229 -1.5630 2.00000 230 -1.5556 2.00000 231 -1.5203 2.00000 232 -1.5061 2.00000 233 -1.4807 2.00000 234 -1.4805 2.00000 235 -1.3566 2.00000 236 -1.3295 2.00000 237 -1.2722 2.00000 238 -1.2416 2.00000 239 -1.1942 2.00000 240 -1.1865 2.00000 241 -1.1785 2.00000 242 -1.1590 2.00000 243 -1.1451 2.00000 244 -1.1360 2.00000 245 -1.1221 2.00000 246 -1.0819 2.00000 247 -1.0685 2.00000 248 -1.0388 2.00000 249 -1.0344 2.00000 250 -1.0327 2.00000 251 -1.0048 2.00000 252 -0.9824 2.00000 253 -0.9421 2.00000 254 -0.9403 2.00000 255 -0.9340 2.00000 256 -0.9254 2.00000 257 -0.9073 2.00000 258 -0.8887 2.00000 259 -0.8768 2.00000 260 -0.8688 2.00000 261 -0.8527 2.00000 262 -0.8299 2.00000 263 -0.8068 2.00000 264 -0.8019 2.00000 265 -0.7728 2.00000 266 -0.7671 2.00000 267 -0.7445 2.00000 268 -0.7275 2.00000 269 -0.7158 2.00000 270 -0.7150 2.00000 271 -0.6584 2.00000 272 -0.6302 2.00000 273 -0.6281 2.00000 274 -0.6234 2.00000 275 -0.5813 2.00000 276 -0.5696 2.00000 277 -0.5646 2.00000 278 -0.5337 2.00000 279 -0.2963 2.00000 280 -0.2916 2.00000 281 4.6972 0.00000 282 5.8339 0.00000 283 6.0617 0.00000 284 6.3498 0.00000 285 6.4910 0.00000 286 6.6342 0.00000 287 6.7003 0.00000 288 6.7231 0.00000 289 6.8777 0.00000 290 6.9714 0.00000 291 7.0785 0.00000 292 7.1188 0.00000 293 7.1495 0.00000 294 7.2596 0.00000 295 7.2911 0.00000 296 7.3305 0.00000 297 7.3736 0.00000 298 7.4948 0.00000 299 7.5546 0.00000 300 7.6469 0.00000 301 7.6819 0.00000 302 7.6993 0.00000 303 7.7355 0.00000 304 7.7902 0.00000 305 7.8117 0.00000 306 7.8798 0.00000 307 7.8977 0.00000 308 7.9213 0.00000 309 7.9608 0.00000 310 8.0251 0.00000 311 8.0495 0.00000 312 8.0991 0.00000 313 8.1048 0.00000 314 8.1330 0.00000 315 8.1627 0.00000 316 8.1678 0.00000 317 8.1940 0.00000 318 8.2098 0.00000 319 8.2354 0.00000 320 8.2693 0.00000 321 8.2785 0.00000 322 8.3449 0.00000 323 8.3513 0.00000 324 8.4409 0.00000 325 8.4571 0.00000 326 8.4639 0.00000 327 8.5126 0.00000 328 8.5608 0.00000 329 8.6007 0.00000 330 8.6584 0.00000 331 8.6636 0.00000 332 8.6665 0.00000 333 8.6762 0.00000 334 8.7351 0.00000 335 8.7479 0.00000 336 8.7835 0.00000 337 8.8229 0.00000 338 8.8558 0.00000 339 8.9059 0.00000 340 8.9177 0.00000 341 8.9287 0.00000 342 8.9823 0.00000 343 9.0003 0.00000 344 9.0291 0.00000 345 9.0328 0.00000 346 9.0783 0.00000 347 9.1218 0.00000 348 9.1429 0.00000 349 9.1631 0.00000 350 9.1996 0.00000 351 9.2320 0.00000 352 9.3060 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9960 2.00000 2 -27.9960 2.00000 3 -27.6957 2.00000 4 -27.6957 2.00000 5 -27.5533 2.00000 6 -27.5532 2.00000 7 -27.5458 2.00000 8 -27.5458 2.00000 9 -23.4312 2.00000 10 -23.4223 2.00000 11 -23.3716 2.00000 12 -23.3656 2.00000 13 -23.1799 2.00000 14 -23.1735 2.00000 15 -23.1138 2.00000 16 -23.1104 2.00000 17 -19.8924 2.00000 18 -19.8524 2.00000 19 -19.8370 2.00000 20 -19.8018 2.00000 21 -19.7329 2.00000 22 -19.7207 2.00000 23 -19.7085 2.00000 24 -19.7001 2.00000 25 -19.6399 2.00000 26 -19.6355 2.00000 27 -19.6240 2.00000 28 -19.6138 2.00000 29 -19.6083 2.00000 30 -19.5891 2.00000 31 -19.5544 2.00000 32 -19.5486 2.00000 33 -19.4959 2.00000 34 -19.4957 2.00000 35 -19.4552 2.00000 36 -19.4549 2.00000 37 -19.2578 2.00000 38 -19.2186 2.00000 39 -19.1886 2.00000 40 -19.1831 2.00000 41 -19.1745 2.00000 42 -19.1699 2.00000 43 -19.1682 2.00000 44 -19.1535 2.00000 45 -19.1450 2.00000 46 -19.1145 2.00000 47 -19.0939 2.00000 48 -19.0512 2.00000 49 -19.0491 2.00000 50 -19.0253 2.00000 51 -19.0196 2.00000 52 -18.9904 2.00000 53 -18.9839 2.00000 54 -18.9730 2.00000 55 -18.9202 2.00000 56 -18.9118 2.00000 57 -18.9010 2.00000 58 -18.8977 2.00000 59 -18.8716 2.00000 60 -18.8479 2.00000 61 -18.8092 2.00000 62 -18.7833 2.00000 63 -13.4049 2.00000 64 -13.4048 2.00000 65 -12.8263 2.00000 66 -12.8255 2.00000 67 -12.7774 2.00000 68 -12.7767 2.00000 69 -12.6664 2.00000 70 -12.6660 2.00000 71 -11.5137 2.00000 72 -11.5134 2.00000 73 -11.5028 2.00000 74 -11.5020 2.00000 75 -11.4663 2.00000 76 -11.4661 2.00000 77 -11.2286 2.00000 78 -11.2284 2.00000 79 -11.2011 2.00000 80 -11.2006 2.00000 81 -11.1888 2.00000 82 -11.1882 2.00000 83 -11.1378 2.00000 84 -11.1377 2.00000 85 -11.1025 2.00000 86 -11.1024 2.00000 87 -11.0717 2.00000 88 -11.0717 2.00000 89 -11.0485 2.00000 90 -11.0482 2.00000 91 -11.0420 2.00000 92 -11.0418 2.00000 93 -11.0266 2.00000 94 -11.0266 2.00000 95 -9.4288 2.00000 96 -9.3133 2.00000 97 -9.2324 2.00000 98 -9.1171 2.00000 99 -9.0261 2.00000 100 -8.9386 2.00000 101 -8.8041 2.00000 102 -8.7173 2.00000 103 -7.9687 2.00000 104 -7.8514 2.00000 105 -7.7966 2.00000 106 -7.6701 2.00000 107 -7.6421 2.00000 108 -7.6211 2.00000 109 -7.5889 2.00000 110 -7.5878 2.00000 111 -7.5338 2.00000 112 -7.5154 2.00000 113 -7.4374 2.00000 114 -7.4264 2.00000 115 -7.4193 2.00000 116 -7.4012 2.00000 117 -7.3725 2.00000 118 -7.3681 2.00000 119 -7.3163 2.00000 120 -7.3150 2.00000 121 -7.2818 2.00000 122 -7.2685 2.00000 123 -7.1523 2.00000 124 -7.0711 2.00000 125 -7.0215 2.00000 126 -7.0064 2.00000 127 -6.9642 2.00000 128 -6.9174 2.00000 129 -6.7350 2.00000 130 -6.7252 2.00000 131 -6.6910 2.00000 132 -6.6420 2.00000 133 -6.6028 2.00000 134 -6.5930 2.00000 135 -6.5341 2.00000 136 -6.4558 2.00000 137 -6.4283 2.00000 138 -6.3993 2.00000 139 -6.3053 2.00000 140 -6.2522 2.00000 141 -6.2321 2.00000 142 -6.2282 2.00000 143 -6.0834 2.00000 144 -6.0816 2.00000 145 -5.9751 2.00000 146 -5.9643 2.00000 147 -5.7610 2.00000 148 -5.7418 2.00000 149 -5.2892 2.00000 150 -5.2769 2.00000 151 -5.0854 2.00000 152 -5.0231 2.00000 153 -4.9085 2.00000 154 -4.8647 2.00000 155 -4.8463 2.00000 156 -4.7802 2.00000 157 -4.7231 2.00000 158 -4.6881 2.00000 159 -4.5431 2.00000 160 -4.5239 2.00000 161 -4.4508 2.00000 162 -4.4415 2.00000 163 -4.3893 2.00000 164 -4.3872 2.00000 165 -4.3171 2.00000 166 -4.3119 2.00000 167 -4.1823 2.00000 168 -4.1622 2.00000 169 -3.7641 2.00000 170 -3.7582 2.00000 171 -3.7014 2.00000 172 -3.6474 2.00000 173 -3.6300 2.00000 174 -3.5681 2.00000 175 -3.5625 2.00000 176 -3.5033 2.00000 177 -3.4764 2.00000 178 -3.4462 2.00000 179 -3.3752 2.00000 180 -3.3518 2.00000 181 -3.2888 2.00000 182 -3.2700 2.00000 183 -3.2535 2.00000 184 -3.2271 2.00000 185 -3.1864 2.00000 186 -3.1716 2.00000 187 -3.1647 2.00000 188 -3.1428 2.00000 189 -3.1193 2.00000 190 -3.0926 2.00000 191 -3.0448 2.00000 192 -2.9671 2.00000 193 -2.9671 2.00000 194 -2.9198 2.00000 195 -2.9175 2.00000 196 -2.8930 2.00000 197 -2.8756 2.00000 198 -2.8572 2.00000 199 -2.8058 2.00000 200 -2.7659 2.00000 201 -2.7035 2.00000 202 -2.6999 2.00000 203 -2.6226 2.00000 204 -2.6042 2.00000 205 -2.5757 2.00000 206 -2.5677 2.00000 207 -2.5253 2.00000 208 -2.5131 2.00000 209 -2.4270 2.00000 210 -2.3959 2.00000 211 -2.2771 2.00000 212 -2.2754 2.00000 213 -2.2053 2.00000 214 -2.2000 2.00000 215 -2.1802 2.00000 216 -2.1574 2.00000 217 -2.1462 2.00000 218 -2.1084 2.00000 219 -2.0824 2.00000 220 -2.0378 2.00000 221 -1.9273 2.00000 222 -1.9134 2.00000 223 -1.8974 2.00000 224 -1.8312 2.00000 225 -1.7494 2.00000 226 -1.7488 2.00000 227 -1.7101 2.00000 228 -1.6975 2.00000 229 -1.5549 2.00000 230 -1.5545 2.00000 231 -1.5154 2.00000 232 -1.5098 2.00000 233 -1.4901 2.00000 234 -1.4468 2.00000 235 -1.3510 2.00000 236 -1.3479 2.00000 237 -1.2749 2.00000 238 -1.2258 2.00000 239 -1.1947 2.00000 240 -1.1845 2.00000 241 -1.1829 2.00000 242 -1.1513 2.00000 243 -1.1476 2.00000 244 -1.1271 2.00000 245 -1.1169 2.00000 246 -1.0895 2.00000 247 -1.0852 2.00000 248 -1.0730 2.00000 249 -1.0150 2.00000 250 -1.0110 2.00000 251 -1.0021 2.00000 252 -0.9914 2.00000 253 -0.9671 2.00000 254 -0.9626 2.00000 255 -0.9224 2.00000 256 -0.9204 2.00000 257 -0.9055 2.00000 258 -0.8858 2.00000 259 -0.8819 2.00000 260 -0.8557 2.00000 261 -0.8470 2.00000 262 -0.8213 2.00000 263 -0.7922 2.00000 264 -0.7900 2.00000 265 -0.7832 2.00000 266 -0.7707 2.00000 267 -0.7568 2.00000 268 -0.7334 2.00000 269 -0.7165 2.00000 270 -0.7145 2.00000 271 -0.6894 2.00000 272 -0.6368 2.00000 273 -0.6359 2.00000 274 -0.6152 2.00000 275 -0.5740 2.00000 276 -0.5597 2.00000 277 -0.5563 2.00000 278 -0.5245 2.00000 279 -0.3042 2.00000 280 -0.2985 2.00000 281 5.0697 0.00000 282 5.2041 0.00000 283 6.1472 0.00000 284 6.2434 0.00000 285 6.5105 0.00000 286 6.6936 0.00000 287 6.7143 0.00000 288 6.7423 0.00000 289 6.9389 0.00000 290 6.9994 0.00000 291 7.1639 0.00000 292 7.2104 0.00000 293 7.2946 0.00000 294 7.3056 0.00000 295 7.3282 0.00000 296 7.3354 0.00000 297 7.4011 0.00000 298 7.5337 0.00000 299 7.5661 0.00000 300 7.6136 0.00000 301 7.6484 0.00000 302 7.6655 0.00000 303 7.7250 0.00000 304 7.7641 0.00000 305 7.7849 0.00000 306 7.8390 0.00000 307 7.9138 0.00000 308 7.9271 0.00000 309 7.9279 0.00000 310 7.9694 0.00000 311 7.9850 0.00000 312 8.0326 0.00000 313 8.0670 0.00000 314 8.0990 0.00000 315 8.1366 0.00000 316 8.1584 0.00000 317 8.1731 0.00000 318 8.2158 0.00000 319 8.2565 0.00000 320 8.2661 0.00000 321 8.3362 0.00000 322 8.3808 0.00000 323 8.3905 0.00000 324 8.4471 0.00000 325 8.4608 0.00000 326 8.5089 0.00000 327 8.5204 0.00000 328 8.5229 0.00000 329 8.5670 0.00000 330 8.5731 0.00000 331 8.6046 0.00000 332 8.6484 0.00000 333 8.6713 0.00000 334 8.7024 0.00000 335 8.7232 0.00000 336 8.7652 0.00000 337 8.8059 0.00000 338 8.8719 0.00000 339 8.8989 0.00000 340 8.9045 0.00000 341 8.9680 0.00000 342 8.9743 0.00000 343 9.0034 0.00000 344 9.0325 0.00000 345 9.0363 0.00000 346 9.0798 0.00000 347 9.1268 0.00000 348 9.1767 0.00000 349 9.1956 0.00000 350 9.2043 0.00000 351 9.2460 0.00000 352 9.2492 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9960 2.00000 2 -27.9960 2.00000 3 -27.6957 2.00000 4 -27.6957 2.00000 5 -27.5533 2.00000 6 -27.5532 2.00000 7 -27.5458 2.00000 8 -27.5457 2.00000 9 -23.4304 2.00000 10 -23.4231 2.00000 11 -23.3725 2.00000 12 -23.3648 2.00000 13 -23.1804 2.00000 14 -23.1729 2.00000 15 -23.1133 2.00000 16 -23.1110 2.00000 17 -19.8929 2.00000 18 -19.8532 2.00000 19 -19.8367 2.00000 20 -19.7992 2.00000 21 -19.7216 2.00000 22 -19.7212 2.00000 23 -19.7199 2.00000 24 -19.7035 2.00000 25 -19.6419 2.00000 26 -19.6370 2.00000 27 -19.6202 2.00000 28 -19.6139 2.00000 29 -19.6018 2.00000 30 -19.5953 2.00000 31 -19.5542 2.00000 32 -19.5475 2.00000 33 -19.4979 2.00000 34 -19.4940 2.00000 35 -19.4557 2.00000 36 -19.4547 2.00000 37 -19.2551 2.00000 38 -19.2200 2.00000 39 -19.1890 2.00000 40 -19.1826 2.00000 41 -19.1802 2.00000 42 -19.1792 2.00000 43 -19.1628 2.00000 44 -19.1519 2.00000 45 -19.1468 2.00000 46 -19.1049 2.00000 47 -19.0877 2.00000 48 -19.0566 2.00000 49 -19.0485 2.00000 50 -19.0297 2.00000 51 -19.0194 2.00000 52 -18.9902 2.00000 53 -18.9829 2.00000 54 -18.9740 2.00000 55 -18.9207 2.00000 56 -18.9109 2.00000 57 -18.9006 2.00000 58 -18.8981 2.00000 59 -18.8715 2.00000 60 -18.8478 2.00000 61 -18.8091 2.00000 62 -18.7836 2.00000 63 -13.4056 2.00000 64 -13.4041 2.00000 65 -12.8293 2.00000 66 -12.8225 2.00000 67 -12.7781 2.00000 68 -12.7758 2.00000 69 -12.6686 2.00000 70 -12.6639 2.00000 71 -11.5141 2.00000 72 -11.5131 2.00000 73 -11.5026 2.00000 74 -11.5022 2.00000 75 -11.4663 2.00000 76 -11.4661 2.00000 77 -11.2291 2.00000 78 -11.2279 2.00000 79 -11.2019 2.00000 80 -11.1985 2.00000 81 -11.1899 2.00000 82 -11.1888 2.00000 83 -11.1427 2.00000 84 -11.1324 2.00000 85 -11.1053 2.00000 86 -11.1007 2.00000 87 -11.0741 2.00000 88 -11.0695 2.00000 89 -11.0505 2.00000 90 -11.0444 2.00000 91 -11.0440 2.00000 92 -11.0414 2.00000 93 -11.0269 2.00000 94 -11.0264 2.00000 95 -9.4470 2.00000 96 -9.2583 2.00000 97 -9.2396 2.00000 98 -9.0890 2.00000 99 -9.0889 2.00000 100 -8.9078 2.00000 101 -8.8891 2.00000 102 -8.6514 2.00000 103 -7.9741 2.00000 104 -7.8369 2.00000 105 -7.8033 2.00000 106 -7.6781 2.00000 107 -7.6622 2.00000 108 -7.6174 2.00000 109 -7.6160 2.00000 110 -7.5680 2.00000 111 -7.5270 2.00000 112 -7.4671 2.00000 113 -7.4492 2.00000 114 -7.4437 2.00000 115 -7.4337 2.00000 116 -7.3974 2.00000 117 -7.3607 2.00000 118 -7.3514 2.00000 119 -7.3223 2.00000 120 -7.2937 2.00000 121 -7.2892 2.00000 122 -7.2840 2.00000 123 -7.1876 2.00000 124 -7.0743 2.00000 125 -7.0058 2.00000 126 -6.9896 2.00000 127 -6.9649 2.00000 128 -6.8808 2.00000 129 -6.7936 2.00000 130 -6.7730 2.00000 131 -6.6371 2.00000 132 -6.6347 2.00000 133 -6.6005 2.00000 134 -6.5756 2.00000 135 -6.5405 2.00000 136 -6.4729 2.00000 137 -6.4320 2.00000 138 -6.3990 2.00000 139 -6.3144 2.00000 140 -6.2390 2.00000 141 -6.2282 2.00000 142 -6.2255 2.00000 143 -6.0938 2.00000 144 -6.0745 2.00000 145 -5.9865 2.00000 146 -5.9494 2.00000 147 -5.7538 2.00000 148 -5.7507 2.00000 149 -5.3217 2.00000 150 -5.2294 2.00000 151 -5.1027 2.00000 152 -5.0189 2.00000 153 -4.9140 2.00000 154 -4.8971 2.00000 155 -4.7947 2.00000 156 -4.7881 2.00000 157 -4.7333 2.00000 158 -4.6518 2.00000 159 -4.5899 2.00000 160 -4.5185 2.00000 161 -4.4774 2.00000 162 -4.4110 2.00000 163 -4.3909 2.00000 164 -4.3520 2.00000 165 -4.3389 2.00000 166 -4.3260 2.00000 167 -4.1872 2.00000 168 -4.1603 2.00000 169 -3.7811 2.00000 170 -3.7324 2.00000 171 -3.7246 2.00000 172 -3.6585 2.00000 173 -3.6101 2.00000 174 -3.5956 2.00000 175 -3.5053 2.00000 176 -3.5036 2.00000 177 -3.4964 2.00000 178 -3.4279 2.00000 179 -3.3798 2.00000 180 -3.3666 2.00000 181 -3.3125 2.00000 182 -3.2680 2.00000 183 -3.2512 2.00000 184 -3.2248 2.00000 185 -3.2133 2.00000 186 -3.1534 2.00000 187 -3.1486 2.00000 188 -3.1368 2.00000 189 -3.1120 2.00000 190 -3.0884 2.00000 191 -3.0461 2.00000 192 -2.9988 2.00000 193 -2.9566 2.00000 194 -2.9483 2.00000 195 -2.8921 2.00000 196 -2.8813 2.00000 197 -2.8670 2.00000 198 -2.8416 2.00000 199 -2.7894 2.00000 200 -2.7710 2.00000 201 -2.7179 2.00000 202 -2.6792 2.00000 203 -2.6161 2.00000 204 -2.5876 2.00000 205 -2.5835 2.00000 206 -2.5738 2.00000 207 -2.5686 2.00000 208 -2.4974 2.00000 209 -2.4394 2.00000 210 -2.3868 2.00000 211 -2.2994 2.00000 212 -2.2525 2.00000 213 -2.1952 2.00000 214 -2.1916 2.00000 215 -2.1898 2.00000 216 -2.1668 2.00000 217 -2.1600 2.00000 218 -2.1026 2.00000 219 -2.0473 2.00000 220 -2.0036 2.00000 221 -1.9661 2.00000 222 -1.9194 2.00000 223 -1.9159 2.00000 224 -1.8231 2.00000 225 -1.7582 2.00000 226 -1.7470 2.00000 227 -1.7413 2.00000 228 -1.6844 2.00000 229 -1.5582 2.00000 230 -1.5424 2.00000 231 -1.5142 2.00000 232 -1.5004 2.00000 233 -1.4907 2.00000 234 -1.4425 2.00000 235 -1.3527 2.00000 236 -1.3450 2.00000 237 -1.2834 2.00000 238 -1.2193 2.00000 239 -1.2109 2.00000 240 -1.2042 2.00000 241 -1.1993 2.00000 242 -1.1636 2.00000 243 -1.1377 2.00000 244 -1.1140 2.00000 245 -1.1037 2.00000 246 -1.1003 2.00000 247 -1.0432 2.00000 248 -1.0384 2.00000 249 -1.0346 2.00000 250 -1.0167 2.00000 251 -1.0113 2.00000 252 -0.9872 2.00000 253 -0.9828 2.00000 254 -0.9354 2.00000 255 -0.9205 2.00000 256 -0.9095 2.00000 257 -0.9052 2.00000 258 -0.9034 2.00000 259 -0.9021 2.00000 260 -0.8716 2.00000 261 -0.8447 2.00000 262 -0.8337 2.00000 263 -0.8067 2.00000 264 -0.8014 2.00000 265 -0.7997 2.00000 266 -0.7498 2.00000 267 -0.7321 2.00000 268 -0.7266 2.00000 269 -0.7226 2.00000 270 -0.6943 2.00000 271 -0.6936 2.00000 272 -0.6452 2.00000 273 -0.6324 2.00000 274 -0.6192 2.00000 275 -0.5721 2.00000 276 -0.5713 2.00000 277 -0.5593 2.00000 278 -0.5151 2.00000 279 -0.3022 2.00000 280 -0.2951 2.00000 281 5.2652 0.00000 282 5.4354 0.00000 283 5.4649 0.00000 284 6.0324 0.00000 285 6.6613 0.00000 286 6.6682 0.00000 287 6.8769 0.00000 288 6.9638 0.00000 289 7.0429 0.00000 290 7.0891 0.00000 291 7.0963 0.00000 292 7.1820 0.00000 293 7.3111 0.00000 294 7.3263 0.00000 295 7.3803 0.00000 296 7.3932 0.00000 297 7.3958 0.00000 298 7.4647 0.00000 299 7.4732 0.00000 300 7.5568 0.00000 301 7.6225 0.00000 302 7.7419 0.00000 303 7.7578 0.00000 304 7.8259 0.00000 305 7.8476 0.00000 306 7.8537 0.00000 307 7.8961 0.00000 308 7.8996 0.00000 309 7.9377 0.00000 310 7.9785 0.00000 311 8.0120 0.00000 312 8.0132 0.00000 313 8.0864 0.00000 314 8.0873 0.00000 315 8.1157 0.00000 316 8.1257 0.00000 317 8.1502 0.00000 318 8.1611 0.00000 319 8.1677 0.00000 320 8.2375 0.00000 321 8.2855 0.00000 322 8.3511 0.00000 323 8.4093 0.00000 324 8.4448 0.00000 325 8.4554 0.00000 326 8.5179 0.00000 327 8.5240 0.00000 328 8.5299 0.00000 329 8.5336 0.00000 330 8.6223 0.00000 331 8.6665 0.00000 332 8.6872 0.00000 333 8.7079 0.00000 334 8.7261 0.00000 335 8.7452 0.00000 336 8.7907 0.00000 337 8.7930 0.00000 338 8.8211 0.00000 339 8.8459 0.00000 340 8.8649 0.00000 341 8.9181 0.00000 342 8.9217 0.00000 343 8.9444 0.00000 344 9.0040 0.00000 345 9.0404 0.00000 346 9.0873 0.00000 347 9.1107 0.00000 348 9.1262 0.00000 349 9.1668 0.00000 350 9.1721 0.00000 351 9.2185 0.00000 352 9.2445 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9960 2.00000 2 -27.9960 2.00000 3 -27.6957 2.00000 4 -27.6957 2.00000 5 -27.5533 2.00000 6 -27.5532 2.00000 7 -27.5458 2.00000 8 -27.5457 2.00000 9 -23.4315 2.00000 10 -23.4210 2.00000 11 -23.3705 2.00000 12 -23.3663 2.00000 13 -23.1797 2.00000 14 -23.1745 2.00000 15 -23.1146 2.00000 16 -23.1100 2.00000 17 -19.9040 2.00000 18 -19.8578 2.00000 19 -19.8425 2.00000 20 -19.7763 2.00000 21 -19.7293 2.00000 22 -19.7279 2.00000 23 -19.7143 2.00000 24 -19.6928 2.00000 25 -19.6418 2.00000 26 -19.6400 2.00000 27 -19.6325 2.00000 28 -19.6057 2.00000 29 -19.6014 2.00000 30 -19.5843 2.00000 31 -19.5543 2.00000 32 -19.5469 2.00000 33 -19.4977 2.00000 34 -19.4941 2.00000 35 -19.4582 2.00000 36 -19.4537 2.00000 37 -19.2545 2.00000 38 -19.2151 2.00000 39 -19.1886 2.00000 40 -19.1797 2.00000 41 -19.1716 2.00000 42 -19.1697 2.00000 43 -19.1619 2.00000 44 -19.1542 2.00000 45 -19.1419 2.00000 46 -19.1180 2.00000 47 -19.1009 2.00000 48 -19.0667 2.00000 49 -19.0455 2.00000 50 -19.0236 2.00000 51 -19.0125 2.00000 52 -18.9905 2.00000 53 -18.9874 2.00000 54 -18.9774 2.00000 55 -18.9194 2.00000 56 -18.9126 2.00000 57 -18.9032 2.00000 58 -18.9014 2.00000 59 -18.8702 2.00000 60 -18.8461 2.00000 61 -18.8098 2.00000 62 -18.7838 2.00000 63 -13.4073 2.00000 64 -13.4068 2.00000 65 -12.8299 2.00000 66 -12.8239 2.00000 67 -12.7709 2.00000 68 -12.7704 2.00000 69 -12.6691 2.00000 70 -12.6631 2.00000 71 -11.5146 2.00000 72 -11.5138 2.00000 73 -11.5037 2.00000 74 -11.5018 2.00000 75 -11.4702 2.00000 76 -11.4696 2.00000 77 -11.2286 2.00000 78 -11.2274 2.00000 79 -11.2027 2.00000 80 -11.1976 2.00000 81 -11.1892 2.00000 82 -11.1885 2.00000 83 -11.1438 2.00000 84 -11.1339 2.00000 85 -11.1057 2.00000 86 -11.0994 2.00000 87 -11.0737 2.00000 88 -11.0693 2.00000 89 -11.0492 2.00000 90 -11.0446 2.00000 91 -11.0444 2.00000 92 -11.0422 2.00000 93 -11.0270 2.00000 94 -11.0254 2.00000 95 -9.3852 2.00000 96 -9.1963 2.00000 97 -9.1866 2.00000 98 -9.1594 2.00000 99 -8.9976 2.00000 100 -8.9619 2.00000 101 -8.9435 2.00000 102 -8.7857 2.00000 103 -7.9566 2.00000 104 -7.9066 2.00000 105 -7.8523 2.00000 106 -7.6588 2.00000 107 -7.6551 2.00000 108 -7.6492 2.00000 109 -7.5775 2.00000 110 -7.5586 2.00000 111 -7.5059 2.00000 112 -7.5049 2.00000 113 -7.4596 2.00000 114 -7.4360 2.00000 115 -7.4343 2.00000 116 -7.4272 2.00000 117 -7.3581 2.00000 118 -7.3529 2.00000 119 -7.3419 2.00000 120 -7.2962 2.00000 121 -7.2501 2.00000 122 -7.2288 2.00000 123 -7.1643 2.00000 124 -7.1040 2.00000 125 -7.0482 2.00000 126 -6.9315 2.00000 127 -6.8951 2.00000 128 -6.8900 2.00000 129 -6.7603 2.00000 130 -6.7210 2.00000 131 -6.7013 2.00000 132 -6.6457 2.00000 133 -6.5925 2.00000 134 -6.5621 2.00000 135 -6.5447 2.00000 136 -6.4590 2.00000 137 -6.3622 2.00000 138 -6.3515 2.00000 139 -6.3283 2.00000 140 -6.2840 2.00000 141 -6.2777 2.00000 142 -6.1714 2.00000 143 -6.1454 2.00000 144 -6.1225 2.00000 145 -5.9777 2.00000 146 -5.9568 2.00000 147 -5.7627 2.00000 148 -5.7269 2.00000 149 -5.3019 2.00000 150 -5.2399 2.00000 151 -5.0365 2.00000 152 -5.0319 2.00000 153 -4.9336 2.00000 154 -4.8878 2.00000 155 -4.8127 2.00000 156 -4.7879 2.00000 157 -4.7684 2.00000 158 -4.6282 2.00000 159 -4.5551 2.00000 160 -4.5112 2.00000 161 -4.4904 2.00000 162 -4.4476 2.00000 163 -4.4287 2.00000 164 -4.3589 2.00000 165 -4.3117 2.00000 166 -4.3113 2.00000 167 -4.2561 2.00000 168 -4.2284 2.00000 169 -3.7751 2.00000 170 -3.7406 2.00000 171 -3.7395 2.00000 172 -3.6008 2.00000 173 -3.5944 2.00000 174 -3.5531 2.00000 175 -3.4498 2.00000 176 -3.3943 2.00000 177 -3.3897 2.00000 178 -3.3652 2.00000 179 -3.3451 2.00000 180 -3.3302 2.00000 181 -3.3190 2.00000 182 -3.2484 2.00000 183 -3.2284 2.00000 184 -3.2257 2.00000 185 -3.1713 2.00000 186 -3.1677 2.00000 187 -3.1667 2.00000 188 -3.1287 2.00000 189 -3.1214 2.00000 190 -3.0918 2.00000 191 -3.0883 2.00000 192 -3.0703 2.00000 193 -2.9944 2.00000 194 -2.9858 2.00000 195 -2.9470 2.00000 196 -2.9199 2.00000 197 -2.8813 2.00000 198 -2.8579 2.00000 199 -2.8390 2.00000 200 -2.7940 2.00000 201 -2.7336 2.00000 202 -2.6570 2.00000 203 -2.6402 2.00000 204 -2.6375 2.00000 205 -2.6355 2.00000 206 -2.6210 2.00000 207 -2.5695 2.00000 208 -2.5432 2.00000 209 -2.4158 2.00000 210 -2.3998 2.00000 211 -2.2799 2.00000 212 -2.2302 2.00000 213 -2.2217 2.00000 214 -2.1854 2.00000 215 -2.1812 2.00000 216 -2.1575 2.00000 217 -2.1337 2.00000 218 -2.0616 2.00000 219 -1.9748 2.00000 220 -1.9665 2.00000 221 -1.9330 2.00000 222 -1.9125 2.00000 223 -1.9044 2.00000 224 -1.8499 2.00000 225 -1.7336 2.00000 226 -1.7233 2.00000 227 -1.7231 2.00000 228 -1.7197 2.00000 229 -1.5414 2.00000 230 -1.5375 2.00000 231 -1.5135 2.00000 232 -1.5087 2.00000 233 -1.4972 2.00000 234 -1.4570 2.00000 235 -1.3786 2.00000 236 -1.3593 2.00000 237 -1.2803 2.00000 238 -1.2416 2.00000 239 -1.2106 2.00000 240 -1.1823 2.00000 241 -1.1764 2.00000 242 -1.1418 2.00000 243 -1.1292 2.00000 244 -1.1240 2.00000 245 -1.1129 2.00000 246 -1.0805 2.00000 247 -1.0683 2.00000 248 -1.0516 2.00000 249 -1.0283 2.00000 250 -1.0263 2.00000 251 -0.9894 2.00000 252 -0.9855 2.00000 253 -0.9401 2.00000 254 -0.9308 2.00000 255 -0.9228 2.00000 256 -0.9166 2.00000 257 -0.9112 2.00000 258 -0.9070 2.00000 259 -0.9026 2.00000 260 -0.8807 2.00000 261 -0.8627 2.00000 262 -0.8554 2.00000 263 -0.8249 2.00000 264 -0.8162 2.00000 265 -0.8086 2.00000 266 -0.7724 2.00000 267 -0.7386 2.00000 268 -0.7214 2.00000 269 -0.7128 2.00000 270 -0.7117 2.00000 271 -0.6950 2.00000 272 -0.6504 2.00000 273 -0.6468 2.00000 274 -0.6243 2.00000 275 -0.6081 2.00000 276 -0.5716 2.00000 277 -0.5666 2.00000 278 -0.5308 2.00000 279 -0.3018 2.00000 280 -0.2809 2.00000 281 5.3017 0.00000 282 5.4763 0.00000 283 6.2743 0.00000 284 6.2846 0.00000 285 6.3936 0.00000 286 6.5132 0.00000 287 6.6743 0.00000 288 6.8246 0.00000 289 6.8423 0.00000 290 6.8843 0.00000 291 7.0268 0.00000 292 7.0954 0.00000 293 7.1052 0.00000 294 7.1920 0.00000 295 7.2852 0.00000 296 7.2947 0.00000 297 7.3127 0.00000 298 7.3841 0.00000 299 7.4066 0.00000 300 7.5866 0.00000 301 7.6390 0.00000 302 7.6442 0.00000 303 7.7458 0.00000 304 7.7788 0.00000 305 7.7911 0.00000 306 7.8378 0.00000 307 7.8980 0.00000 308 7.9477 0.00000 309 8.0184 0.00000 310 8.0354 0.00000 311 8.0568 0.00000 312 8.0706 0.00000 313 8.0877 0.00000 314 8.1291 0.00000 315 8.1303 0.00000 316 8.2299 0.00000 317 8.2381 0.00000 318 8.2827 0.00000 319 8.2975 0.00000 320 8.3141 0.00000 321 8.3555 0.00000 322 8.3752 0.00000 323 8.4351 0.00000 324 8.4696 0.00000 325 8.4784 0.00000 326 8.4943 0.00000 327 8.5029 0.00000 328 8.6094 0.00000 329 8.6132 0.00000 330 8.6150 0.00000 331 8.6721 0.00000 332 8.7311 0.00000 333 8.7758 0.00000 334 8.7862 0.00000 335 8.8109 0.00000 336 8.8245 0.00000 337 8.8557 0.00000 338 8.8975 0.00000 339 8.9009 0.00000 340 8.9037 0.00000 341 8.9339 0.00000 342 8.9459 0.00000 343 8.9752 0.00000 344 8.9814 0.00000 345 9.0863 0.00000 346 9.0865 0.00000 347 9.1133 0.00000 348 9.1193 0.00000 349 9.1428 0.00000 350 9.1440 0.00000 351 9.2304 0.00000 352 9.2599 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9960 2.00000 2 -27.9960 2.00000 3 -27.6957 2.00000 4 -27.6957 2.00000 5 -27.5532 2.00000 6 -27.5532 2.00000 7 -27.5458 2.00000 8 -27.5458 2.00000 9 -23.4308 2.00000 10 -23.4219 2.00000 11 -23.3714 2.00000 12 -23.3654 2.00000 13 -23.1803 2.00000 14 -23.1740 2.00000 15 -23.1140 2.00000 16 -23.1106 2.00000 17 -19.9038 2.00000 18 -19.8582 2.00000 19 -19.8426 2.00000 20 -19.7772 2.00000 21 -19.7259 2.00000 22 -19.7244 2.00000 23 -19.7157 2.00000 24 -19.6970 2.00000 25 -19.6498 2.00000 26 -19.6347 2.00000 27 -19.6338 2.00000 28 -19.6059 2.00000 29 -19.5964 2.00000 30 -19.5863 2.00000 31 -19.5562 2.00000 32 -19.5458 2.00000 33 -19.4961 2.00000 34 -19.4960 2.00000 35 -19.4561 2.00000 36 -19.4554 2.00000 37 -19.2517 2.00000 38 -19.2177 2.00000 39 -19.1885 2.00000 40 -19.1814 2.00000 41 -19.1747 2.00000 42 -19.1697 2.00000 43 -19.1670 2.00000 44 -19.1524 2.00000 45 -19.1427 2.00000 46 -19.1140 2.00000 47 -19.0911 2.00000 48 -19.0601 2.00000 49 -19.0555 2.00000 50 -19.0241 2.00000 51 -19.0177 2.00000 52 -18.9890 2.00000 53 -18.9866 2.00000 54 -18.9771 2.00000 55 -18.9204 2.00000 56 -18.9117 2.00000 57 -18.9039 2.00000 58 -18.9007 2.00000 59 -18.8702 2.00000 60 -18.8462 2.00000 61 -18.8097 2.00000 62 -18.7842 2.00000 63 -13.4071 2.00000 64 -13.4069 2.00000 65 -12.8271 2.00000 66 -12.8270 2.00000 67 -12.7709 2.00000 68 -12.7703 2.00000 69 -12.6660 2.00000 70 -12.6659 2.00000 71 -11.5145 2.00000 72 -11.5142 2.00000 73 -11.5031 2.00000 74 -11.5024 2.00000 75 -11.4700 2.00000 76 -11.4697 2.00000 77 -11.2281 2.00000 78 -11.2280 2.00000 79 -11.2012 2.00000 80 -11.2007 2.00000 81 -11.1887 2.00000 82 -11.1881 2.00000 83 -11.1391 2.00000 84 -11.1390 2.00000 85 -11.1024 2.00000 86 -11.1024 2.00000 87 -11.0714 2.00000 88 -11.0714 2.00000 89 -11.0477 2.00000 90 -11.0476 2.00000 91 -11.0427 2.00000 92 -11.0426 2.00000 93 -11.0263 2.00000 94 -11.0262 2.00000 95 -9.3874 2.00000 96 -9.1943 2.00000 97 -9.1819 2.00000 98 -9.1520 2.00000 99 -9.0007 2.00000 100 -8.9722 2.00000 101 -8.9454 2.00000 102 -8.7817 2.00000 103 -7.9569 2.00000 104 -7.9075 2.00000 105 -7.8484 2.00000 106 -7.6749 2.00000 107 -7.6611 2.00000 108 -7.6115 2.00000 109 -7.5836 2.00000 110 -7.5719 2.00000 111 -7.5406 2.00000 112 -7.5069 2.00000 113 -7.4498 2.00000 114 -7.4470 2.00000 115 -7.4164 2.00000 116 -7.3814 2.00000 117 -7.3693 2.00000 118 -7.3692 2.00000 119 -7.3216 2.00000 120 -7.2877 2.00000 121 -7.2531 2.00000 122 -7.2392 2.00000 123 -7.1677 2.00000 124 -7.1083 2.00000 125 -7.0536 2.00000 126 -6.9258 2.00000 127 -6.9030 2.00000 128 -6.8748 2.00000 129 -6.7459 2.00000 130 -6.7417 2.00000 131 -6.7135 2.00000 132 -6.6627 2.00000 133 -6.5846 2.00000 134 -6.5619 2.00000 135 -6.5417 2.00000 136 -6.4770 2.00000 137 -6.3460 2.00000 138 -6.3440 2.00000 139 -6.3043 2.00000 140 -6.2947 2.00000 141 -6.2756 2.00000 142 -6.1732 2.00000 143 -6.1437 2.00000 144 -6.1349 2.00000 145 -5.9696 2.00000 146 -5.9640 2.00000 147 -5.7508 2.00000 148 -5.7385 2.00000 149 -5.2804 2.00000 150 -5.2532 2.00000 151 -5.0532 2.00000 152 -5.0306 2.00000 153 -4.9095 2.00000 154 -4.8876 2.00000 155 -4.8515 2.00000 156 -4.7879 2.00000 157 -4.7048 2.00000 158 -4.6879 2.00000 159 -4.5237 2.00000 160 -4.4977 2.00000 161 -4.4974 2.00000 162 -4.4620 2.00000 163 -4.3999 2.00000 164 -4.3879 2.00000 165 -4.3356 2.00000 166 -4.3133 2.00000 167 -4.2499 2.00000 168 -4.2292 2.00000 169 -3.7911 2.00000 170 -3.7403 2.00000 171 -3.7200 2.00000 172 -3.6026 2.00000 173 -3.5822 2.00000 174 -3.5611 2.00000 175 -3.4592 2.00000 176 -3.3969 2.00000 177 -3.3819 2.00000 178 -3.3493 2.00000 179 -3.3397 2.00000 180 -3.3354 2.00000 181 -3.3269 2.00000 182 -3.2430 2.00000 183 -3.2417 2.00000 184 -3.2172 2.00000 185 -3.1852 2.00000 186 -3.1768 2.00000 187 -3.1700 2.00000 188 -3.1202 2.00000 189 -3.1145 2.00000 190 -3.0941 2.00000 191 -3.0814 2.00000 192 -3.0502 2.00000 193 -3.0164 2.00000 194 -2.9482 2.00000 195 -2.9353 2.00000 196 -2.9244 2.00000 197 -2.8907 2.00000 198 -2.8350 2.00000 199 -2.8183 2.00000 200 -2.7940 2.00000 201 -2.7384 2.00000 202 -2.7341 2.00000 203 -2.6577 2.00000 204 -2.6392 2.00000 205 -2.6121 2.00000 206 -2.5889 2.00000 207 -2.5759 2.00000 208 -2.5699 2.00000 209 -2.4091 2.00000 210 -2.3807 2.00000 211 -2.2653 2.00000 212 -2.2484 2.00000 213 -2.1985 2.00000 214 -2.1966 2.00000 215 -2.1829 2.00000 216 -2.1517 2.00000 217 -2.1451 2.00000 218 -2.0662 2.00000 219 -1.9840 2.00000 220 -1.9685 2.00000 221 -1.9363 2.00000 222 -1.9177 2.00000 223 -1.8966 2.00000 224 -1.8467 2.00000 225 -1.7406 2.00000 226 -1.7317 2.00000 227 -1.7297 2.00000 228 -1.7229 2.00000 229 -1.5402 2.00000 230 -1.5301 2.00000 231 -1.5204 2.00000 232 -1.5062 2.00000 233 -1.4676 2.00000 234 -1.4641 2.00000 235 -1.3838 2.00000 236 -1.3519 2.00000 237 -1.2750 2.00000 238 -1.2582 2.00000 239 -1.2016 2.00000 240 -1.1861 2.00000 241 -1.1655 2.00000 242 -1.1504 2.00000 243 -1.1351 2.00000 244 -1.1232 2.00000 245 -1.1113 2.00000 246 -1.1023 2.00000 247 -1.0686 2.00000 248 -1.0380 2.00000 249 -1.0218 2.00000 250 -1.0157 2.00000 251 -0.9949 2.00000 252 -0.9886 2.00000 253 -0.9572 2.00000 254 -0.9543 2.00000 255 -0.9443 2.00000 256 -0.9290 2.00000 257 -0.8996 2.00000 258 -0.8887 2.00000 259 -0.8809 2.00000 260 -0.8654 2.00000 261 -0.8476 2.00000 262 -0.8390 2.00000 263 -0.8079 2.00000 264 -0.8053 2.00000 265 -0.7923 2.00000 266 -0.7834 2.00000 267 -0.7670 2.00000 268 -0.7542 2.00000 269 -0.7124 2.00000 270 -0.7068 2.00000 271 -0.6810 2.00000 272 -0.6755 2.00000 273 -0.6433 2.00000 274 -0.6252 2.00000 275 -0.6224 2.00000 276 -0.5625 2.00000 277 -0.5619 2.00000 278 -0.5173 2.00000 279 -0.3003 2.00000 280 -0.2957 2.00000 281 5.4684 0.00000 282 5.7169 0.00000 283 5.8568 0.00000 284 5.9269 0.00000 285 6.4485 0.00000 286 6.5001 0.00000 287 6.6646 0.00000 288 6.8192 0.00000 289 6.8336 0.00000 290 6.9484 0.00000 291 7.0690 0.00000 292 7.1096 0.00000 293 7.2314 0.00000 294 7.2725 0.00000 295 7.2937 0.00000 296 7.3463 0.00000 297 7.3941 0.00000 298 7.4772 0.00000 299 7.5315 0.00000 300 7.5835 0.00000 301 7.6159 0.00000 302 7.6215 0.00000 303 7.6482 0.00000 304 7.7903 0.00000 305 7.8319 0.00000 306 7.8854 0.00000 307 7.9129 0.00000 308 7.9307 0.00000 309 7.9574 0.00000 310 7.9868 0.00000 311 8.0596 0.00000 312 8.0845 0.00000 313 8.0979 0.00000 314 8.1003 0.00000 315 8.1757 0.00000 316 8.1978 0.00000 317 8.2155 0.00000 318 8.2189 0.00000 319 8.2526 0.00000 320 8.2548 0.00000 321 8.3902 0.00000 322 8.4097 0.00000 323 8.4234 0.00000 324 8.4450 0.00000 325 8.4691 0.00000 326 8.4866 0.00000 327 8.5275 0.00000 328 8.5659 0.00000 329 8.5674 0.00000 330 8.5707 0.00000 331 8.6579 0.00000 332 8.6847 0.00000 333 8.7055 0.00000 334 8.7559 0.00000 335 8.7711 0.00000 336 8.8026 0.00000 337 8.8231 0.00000 338 8.8437 0.00000 339 8.8982 0.00000 340 8.9248 0.00000 341 8.9389 0.00000 342 9.0196 0.00000 343 9.0675 0.00000 344 9.0848 0.00000 345 9.0914 0.00000 346 9.1066 0.00000 347 9.1532 0.00000 348 9.1712 0.00000 349 9.1744 0.00000 350 9.2260 0.00000 351 9.2494 0.00000 352 9.2568 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9960 2.00000 2 -27.9960 2.00000 3 -27.6957 2.00000 4 -27.6957 2.00000 5 -27.5533 2.00000 6 -27.5532 2.00000 7 -27.5458 2.00000 8 -27.5457 2.00000 9 -23.4299 2.00000 10 -23.4227 2.00000 11 -23.3724 2.00000 12 -23.3646 2.00000 13 -23.1809 2.00000 14 -23.1734 2.00000 15 -23.1135 2.00000 16 -23.1112 2.00000 17 -19.9041 2.00000 18 -19.8578 2.00000 19 -19.8431 2.00000 20 -19.7743 2.00000 21 -19.7282 2.00000 22 -19.7227 2.00000 23 -19.7149 2.00000 24 -19.7028 2.00000 25 -19.6515 2.00000 26 -19.6348 2.00000 27 -19.6216 2.00000 28 -19.6056 2.00000 29 -19.6038 2.00000 30 -19.5885 2.00000 31 -19.5562 2.00000 32 -19.5446 2.00000 33 -19.4976 2.00000 34 -19.4943 2.00000 35 -19.4570 2.00000 36 -19.4543 2.00000 37 -19.2489 2.00000 38 -19.2188 2.00000 39 -19.1889 2.00000 40 -19.1817 2.00000 41 -19.1800 2.00000 42 -19.1777 2.00000 43 -19.1628 2.00000 44 -19.1513 2.00000 45 -19.1435 2.00000 46 -19.1056 2.00000 47 -19.0853 2.00000 48 -19.0614 2.00000 49 -19.0594 2.00000 50 -19.0251 2.00000 51 -19.0147 2.00000 52 -18.9892 2.00000 53 -18.9885 2.00000 54 -18.9784 2.00000 55 -18.9213 2.00000 56 -18.9107 2.00000 57 -18.9052 2.00000 58 -18.8996 2.00000 59 -18.8699 2.00000 60 -18.8463 2.00000 61 -18.8095 2.00000 62 -18.7845 2.00000 63 -13.4075 2.00000 64 -13.4065 2.00000 65 -12.8296 2.00000 66 -12.8244 2.00000 67 -12.7717 2.00000 68 -12.7693 2.00000 69 -12.6690 2.00000 70 -12.6629 2.00000 71 -11.5144 2.00000 72 -11.5143 2.00000 73 -11.5044 2.00000 74 -11.5011 2.00000 75 -11.4700 2.00000 76 -11.4698 2.00000 77 -11.2287 2.00000 78 -11.2273 2.00000 79 -11.2023 2.00000 80 -11.1985 2.00000 81 -11.1895 2.00000 82 -11.1888 2.00000 83 -11.1444 2.00000 84 -11.1332 2.00000 85 -11.1052 2.00000 86 -11.1006 2.00000 87 -11.0742 2.00000 88 -11.0688 2.00000 89 -11.0494 2.00000 90 -11.0444 2.00000 91 -11.0442 2.00000 92 -11.0425 2.00000 93 -11.0270 2.00000 94 -11.0254 2.00000 95 -9.3893 2.00000 96 -9.1909 2.00000 97 -9.1793 2.00000 98 -9.1424 2.00000 99 -9.0101 2.00000 100 -8.9743 2.00000 101 -8.9515 2.00000 102 -8.7778 2.00000 103 -7.9586 2.00000 104 -7.9075 2.00000 105 -7.8462 2.00000 106 -7.6738 2.00000 107 -7.6523 2.00000 108 -7.6209 2.00000 109 -7.6054 2.00000 110 -7.5822 2.00000 111 -7.5210 2.00000 112 -7.4792 2.00000 113 -7.4509 2.00000 114 -7.4375 2.00000 115 -7.4298 2.00000 116 -7.4161 2.00000 117 -7.3535 2.00000 118 -7.3505 2.00000 119 -7.3145 2.00000 120 -7.2702 2.00000 121 -7.2702 2.00000 122 -7.2616 2.00000 123 -7.1587 2.00000 124 -7.1228 2.00000 125 -7.0456 2.00000 126 -6.9217 2.00000 127 -6.8834 2.00000 128 -6.8615 2.00000 129 -6.7728 2.00000 130 -6.7620 2.00000 131 -6.7076 2.00000 132 -6.6351 2.00000 133 -6.6182 2.00000 134 -6.5982 2.00000 135 -6.5202 2.00000 136 -6.4658 2.00000 137 -6.3423 2.00000 138 -6.3131 2.00000 139 -6.3076 2.00000 140 -6.3032 2.00000 141 -6.2771 2.00000 142 -6.1706 2.00000 143 -6.1661 2.00000 144 -6.1208 2.00000 145 -5.9842 2.00000 146 -5.9458 2.00000 147 -5.7514 2.00000 148 -5.7429 2.00000 149 -5.3064 2.00000 150 -5.1986 2.00000 151 -5.0777 2.00000 152 -5.0249 2.00000 153 -4.9072 2.00000 154 -4.8888 2.00000 155 -4.8740 2.00000 156 -4.7740 2.00000 157 -4.7571 2.00000 158 -4.6257 2.00000 159 -4.5109 2.00000 160 -4.5011 2.00000 161 -4.4920 2.00000 162 -4.4742 2.00000 163 -4.4245 2.00000 164 -4.3869 2.00000 165 -4.3360 2.00000 166 -4.3205 2.00000 167 -4.2455 2.00000 168 -4.2319 2.00000 169 -3.7843 2.00000 170 -3.7406 2.00000 171 -3.7386 2.00000 172 -3.6199 2.00000 173 -3.5540 2.00000 174 -3.5513 2.00000 175 -3.4465 2.00000 176 -3.3813 2.00000 177 -3.3768 2.00000 178 -3.3659 2.00000 179 -3.3471 2.00000 180 -3.3218 2.00000 181 -3.3123 2.00000 182 -3.2754 2.00000 183 -3.2535 2.00000 184 -3.1950 2.00000 185 -3.1806 2.00000 186 -3.1787 2.00000 187 -3.1600 2.00000 188 -3.1350 2.00000 189 -3.0965 2.00000 190 -3.0943 2.00000 191 -3.0730 2.00000 192 -3.0585 2.00000 193 -2.9906 2.00000 194 -2.9793 2.00000 195 -2.9513 2.00000 196 -2.9323 2.00000 197 -2.9012 2.00000 198 -2.8359 2.00000 199 -2.8103 2.00000 200 -2.7837 2.00000 201 -2.7364 2.00000 202 -2.7269 2.00000 203 -2.6533 2.00000 204 -2.6446 2.00000 205 -2.6114 2.00000 206 -2.5765 2.00000 207 -2.5759 2.00000 208 -2.5616 2.00000 209 -2.4440 2.00000 210 -2.3630 2.00000 211 -2.2655 2.00000 212 -2.2281 2.00000 213 -2.2263 2.00000 214 -2.1901 2.00000 215 -2.1676 2.00000 216 -2.1590 2.00000 217 -2.1532 2.00000 218 -2.0568 2.00000 219 -1.9847 2.00000 220 -1.9767 2.00000 221 -1.9241 2.00000 222 -1.9239 2.00000 223 -1.9154 2.00000 224 -1.8472 2.00000 225 -1.7639 2.00000 226 -1.7342 2.00000 227 -1.7256 2.00000 228 -1.7192 2.00000 229 -1.5355 2.00000 230 -1.5312 2.00000 231 -1.5213 2.00000 232 -1.5034 2.00000 233 -1.4670 2.00000 234 -1.4515 2.00000 235 -1.3722 2.00000 236 -1.3441 2.00000 237 -1.2792 2.00000 238 -1.2413 2.00000 239 -1.2302 2.00000 240 -1.1926 2.00000 241 -1.1800 2.00000 242 -1.1639 2.00000 243 -1.1386 2.00000 244 -1.1373 2.00000 245 -1.1173 2.00000 246 -1.1165 2.00000 247 -1.0368 2.00000 248 -1.0340 2.00000 249 -1.0313 2.00000 250 -1.0271 2.00000 251 -1.0040 2.00000 252 -0.9500 2.00000 253 -0.9326 2.00000 254 -0.9320 2.00000 255 -0.9307 2.00000 256 -0.9222 2.00000 257 -0.9003 2.00000 258 -0.8951 2.00000 259 -0.8943 2.00000 260 -0.8747 2.00000 261 -0.8490 2.00000 262 -0.8350 2.00000 263 -0.8290 2.00000 264 -0.8032 2.00000 265 -0.7905 2.00000 266 -0.7805 2.00000 267 -0.7530 2.00000 268 -0.7457 2.00000 269 -0.7229 2.00000 270 -0.7180 2.00000 271 -0.6874 2.00000 272 -0.6608 2.00000 273 -0.6424 2.00000 274 -0.6412 2.00000 275 -0.6244 2.00000 276 -0.5844 2.00000 277 -0.5502 2.00000 278 -0.5096 2.00000 279 -0.3016 2.00000 280 -0.2896 2.00000 281 5.5627 0.00000 282 5.7210 0.00000 283 6.0115 0.00000 284 6.0761 0.00000 285 6.1202 0.00000 286 6.2084 0.00000 287 6.4652 0.00000 288 6.6911 0.00000 289 7.0132 0.00000 290 7.0399 0.00000 291 7.1384 0.00000 292 7.1852 0.00000 293 7.2257 0.00000 294 7.3681 0.00000 295 7.4025 0.00000 296 7.4096 0.00000 297 7.4289 0.00000 298 7.4335 0.00000 299 7.4881 0.00000 300 7.5926 0.00000 301 7.6075 0.00000 302 7.7088 0.00000 303 7.7712 0.00000 304 7.8042 0.00000 305 7.8159 0.00000 306 7.8494 0.00000 307 7.8639 0.00000 308 7.9128 0.00000 309 7.9931 0.00000 310 8.0175 0.00000 311 8.0243 0.00000 312 8.0858 0.00000 313 8.1110 0.00000 314 8.1338 0.00000 315 8.1451 0.00000 316 8.1577 0.00000 317 8.2254 0.00000 318 8.2419 0.00000 319 8.2700 0.00000 320 8.3134 0.00000 321 8.3137 0.00000 322 8.3632 0.00000 323 8.4021 0.00000 324 8.4347 0.00000 325 8.4444 0.00000 326 8.4593 0.00000 327 8.4937 0.00000 328 8.5215 0.00000 329 8.5594 0.00000 330 8.5884 0.00000 331 8.5971 0.00000 332 8.6478 0.00000 333 8.6912 0.00000 334 8.7699 0.00000 335 8.7782 0.00000 336 8.8003 0.00000 337 8.8231 0.00000 338 8.8592 0.00000 339 8.8669 0.00000 340 8.9012 0.00000 341 8.9414 0.00000 342 8.9738 0.00000 343 8.9789 0.00000 344 9.0819 0.00000 345 9.0939 0.00000 346 9.1693 0.00000 347 9.1772 0.00000 348 9.1970 0.00000 349 9.2305 0.00000 350 9.2555 0.00000 351 9.3008 0.00000 352 9.3166 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.149 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.149 -2.159 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.728 -0.000 -0.000 -16.482 -0.000 -0.000 -0.000 -0.001 -0.000 -16.731 0.002 -0.000 -16.485 0.002 -0.002 -0.002 -0.000 0.002 -16.730 -0.000 0.002 -16.484 -0.000 -0.000 -16.482 -0.000 -0.000 -16.233 -0.000 -0.000 -0.000 -0.001 -0.000 -16.485 0.002 -0.000 -16.235 0.002 -0.002 -0.002 -0.000 0.002 -16.484 -0.000 0.002 -16.235 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.008 -0.032 0.000 0.009 0.032 0.000 0.000 0.001 -0.001 0.001 -0.006 0.222 0.000 0.049 0.026 0.000 -0.044 -0.009 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 3.432 0.000 0.000 -1.401 0.000 0.000 0.037 0.001 0.000 0.000 0.000 -0.008 0.049 0.000 3.228 0.042 0.000 -1.234 -0.027 0.000 0.000 0.026 -0.014 -0.003 -0.032 0.026 0.000 0.042 3.284 0.000 -0.027 -1.278 0.000 0.000 -0.022 -0.011 -0.006 0.000 0.000 -1.401 0.000 0.000 1.381 0.000 0.000 -0.028 -0.002 0.000 0.000 0.000 0.009 -0.044 0.000 -1.234 -0.027 0.000 1.249 0.012 0.000 0.000 -0.021 0.015 0.002 0.032 -0.009 0.000 -0.027 -1.278 0.000 0.012 1.282 0.000 0.000 0.017 0.009 0.008 0.000 0.000 0.037 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.026 -0.022 0.000 -0.021 0.017 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.011 0.000 0.015 0.009 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.003 -0.006 0.000 0.002 0.008 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3003809 Edisp (eV): -12.75706 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.48563 1163.48563 1163.48563 Ewald -5523.33518 -8409.91670 -7188.86401 0.00000 0.00000 396.16816 Hartree 5751.86429 3852.26374 4366.80043 -0.00003 0.00003 260.94617 E(xc) -2510.18315 -2514.76592 -2510.78769 0.00015 0.00003 1.33295 Local -8526.81625 -3956.30018 -5457.21796 0.00183 -0.00005 -630.87308 n-local -688.58144 -697.62232 -687.78715 -0.01428 -0.00016 -2.06187 augment 157.69256 171.22714 155.20555 -0.00222 0.00020 -0.70429 Kinetic 10191.00195 10408.33938 10173.52006 0.06176 0.00207 -24.82948 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82327 -15.05731 -13.76175 -0.00000 0.00000 0.38379 ------------------------------------------------------------------------------------- Total 1.30514 1.65346 0.59312 0.00000 0.00000 0.36237 in kB 1.40897 1.78501 0.64031 0.00000 0.00000 0.39120 external pressure = 1.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.10 direct lattice vectors reciprocal lattice vectors 19.803944285 0.000000000 -0.166033577 0.050535091 -0.063006401 0.004782902 9.901972143 7.935701615 -0.083016789 0.000000000 0.126012802 0.000000000 -0.894479332 0.000000000 9.450871160 0.000887804 0.000000000 0.105894378 length of vectors 19.804640275 12.689811040 9.493105864 0.080910309 0.126012802 0.105898099 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.483E-07 0.488E+02 0.124E+03 -.111E-11 -.491E+02 0.729E+00 -.136E-19 0.239E+00 -.426E-02 0.150E-06 -.609E-04 0.125E+03 -.483E-07 -.488E+02 -.124E+03 0.154E-11 0.491E+02 -.729E+00 0.136E-19 -.239E+00 0.426E-02 -.150E-06 0.609E-04 -.135E+03 0.590E-05 0.644E+02 0.135E+03 0.105E-10 -.642E+02 0.320E+00 0.000E+00 -.154E+00 0.485E-02 -.869E-06 0.284E-02 0.135E+03 -.590E-05 -.644E+02 -.135E+03 -.850E-11 0.642E+02 -.320E+00 0.000E+00 0.154E+00 -.485E-02 0.869E-06 -.284E-02 -.353E+02 -.755E+02 -.617E+02 0.348E+02 0.750E+02 0.622E+02 0.414E+00 0.549E+00 -.388E+00 -.159E-02 0.542E-02 -.310E-02 0.353E+02 -.755E+02 0.617E+02 -.348E+02 0.750E+02 -.622E+02 -.414E+00 0.549E+00 0.388E+00 0.159E-02 0.542E-02 0.310E-02 0.353E+02 0.755E+02 0.617E+02 -.348E+02 -.750E+02 -.622E+02 -.414E+00 -.549E+00 0.388E+00 0.159E-02 -.542E-02 0.310E-02 -.353E+02 0.755E+02 -.617E+02 0.348E+02 -.750E+02 0.622E+02 0.414E+00 -.549E+00 -.388E+00 -.159E-02 -.542E-02 -.310E-02 -.662E-12 -.158E-13 -.218E-11 0.479E-11 -.104E-12 -.435E-11 0.000E+00 0.000E+00 -.202E-27 -.133E-11 -.140E-11 -.519E-12 0.438E-13 0.935E-13 0.899E-14 0.295E-12 0.119E-12 -.459E-13 0.000E+00 0.000E+00 -.404E-27 0.410E-12 0.118E-12 0.520E-12 -.633E-13 -.291E-13 -.413E-13 -.774E-12 0.271E-12 -.211E-12 0.177E-27 0.000E+00 0.000E+00 -.886E-13 -.716E-12 -.433E-12 -.468E-12 -.408E-12 0.183E-11 -.396E-12 -.825E-13 0.613E-12 -.353E-27 0.000E+00 0.000E+00 0.142E-11 0.154E-11 -.201E-11 -.940E+00 -.102E+01 0.348E-02 0.839E+00 0.111E+01 -.209E+00 0.737E-01 -.598E-01 0.180E+00 -.401E-03 0.793E-03 0.232E-03 0.940E+00 -.102E+01 -.347E-02 -.839E+00 0.111E+01 0.209E+00 -.737E-01 -.598E-01 -.180E+00 0.401E-03 0.793E-03 -.232E-03 0.940E+00 0.102E+01 -.348E-02 -.839E+00 -.111E+01 0.209E+00 -.737E-01 0.598E-01 -.180E+00 0.401E-03 -.793E-03 -.232E-03 -.940E+00 0.102E+01 0.347E-02 0.839E+00 -.111E+01 -.209E+00 0.737E-01 0.598E-01 0.180E+00 -.401E-03 -.793E-03 0.232E-03 -.486E+02 0.207E+01 -.543E+01 0.474E+02 -.367E+01 0.590E+01 0.113E+01 0.152E+01 -.476E+00 0.456E-02 0.443E-02 0.278E-02 0.486E+02 0.207E+01 0.543E+01 -.474E+02 -.367E+01 -.590E+01 -.113E+01 0.152E+01 0.476E+00 -.456E-02 0.443E-02 -.278E-02 0.486E+02 -.207E+01 0.543E+01 -.474E+02 0.367E+01 -.590E+01 -.113E+01 -.152E+01 0.476E+00 -.456E-02 -.443E-02 -.278E-02 -.486E+02 -.207E+01 -.543E+01 0.474E+02 0.367E+01 0.590E+01 0.113E+01 -.152E+01 -.476E+00 0.456E-02 -.443E-02 0.278E-02 0.539E+02 -.268E+00 0.942E+01 -.565E+02 0.190E+01 -.970E+01 0.261E+01 -.161E+01 0.282E+00 -.533E-03 0.126E-02 0.356E-03 -.539E+02 -.268E+00 -.942E+01 0.565E+02 0.190E+01 0.970E+01 -.261E+01 -.161E+01 -.282E+00 0.532E-03 0.126E-02 -.356E-03 -.539E+02 0.268E+00 -.942E+01 0.565E+02 -.190E+01 0.970E+01 -.261E+01 0.161E+01 -.282E+00 0.533E-03 -.126E-02 -.356E-03 0.539E+02 0.268E+00 0.942E+01 -.565E+02 -.190E+01 -.970E+01 0.261E+01 0.161E+01 0.282E+00 -.532E-03 -.126E-02 0.356E-03 0.382E+01 0.596E-05 -.471E+02 -.415E+01 0.479E-11 0.473E+02 0.306E+00 0.542E-19 -.165E+00 0.481E-02 -.369E-06 0.408E-02 -.382E+01 -.596E-05 0.471E+02 0.415E+01 -.404E-11 -.473E+02 -.306E+00 -.542E-19 0.165E+00 -.481E-02 0.369E-06 -.408E-02 0.328E+02 0.243E-05 0.642E+02 -.333E+02 0.195E-11 -.647E+02 0.605E+00 0.000E+00 0.530E+00 0.323E-02 -.383E-06 0.707E-03 -.328E+02 -.243E-05 -.642E+02 0.333E+02 -.173E-11 0.647E+02 -.605E+00 0.000E+00 -.530E+00 -.323E-02 0.383E-06 -.707E-03 0.198E+02 -.783E+02 0.297E+02 -.202E+02 0.784E+02 -.301E+02 0.384E+00 -.812E-01 0.349E+00 -.154E-02 0.129E-02 0.502E-03 -.198E+02 -.783E+02 -.297E+02 0.202E+02 0.784E+02 0.301E+02 -.384E+00 -.812E-01 -.349E+00 0.154E-02 0.129E-02 -.502E-03 -.198E+02 0.783E+02 -.297E+02 0.202E+02 -.784E+02 0.301E+02 -.384E+00 0.812E-01 -.349E+00 0.154E-02 -.129E-02 -.502E-03 0.198E+02 0.783E+02 0.297E+02 -.202E+02 -.784E+02 -.301E+02 0.384E+00 0.812E-01 0.349E+00 -.154E-02 -.129E-02 0.502E-03 0.190E+02 -.226E+03 0.966E+02 -.286E+02 0.262E+03 -.116E+03 0.965E+01 -.361E+02 0.194E+02 0.243E-03 0.184E-02 0.168E-02 -.190E+02 -.226E+03 -.966E+02 0.286E+02 0.262E+03 0.116E+03 -.965E+01 -.361E+02 -.194E+02 -.243E-03 0.184E-02 -.168E-02 -.190E+02 0.226E+03 -.966E+02 0.286E+02 -.262E+03 0.116E+03 -.965E+01 0.361E+02 -.194E+02 -.243E-03 -.184E-02 -.168E-02 0.190E+02 0.226E+03 0.966E+02 -.286E+02 -.262E+03 -.116E+03 0.965E+01 0.361E+02 0.194E+02 0.243E-03 -.184E-02 0.168E-02 0.108E+02 0.223E+03 0.110E+03 -.180E+02 -.259E+03 -.132E+03 0.727E+01 0.363E+02 0.223E+02 -.182E-02 0.385E-04 0.117E-02 -.108E+02 0.223E+03 -.110E+03 0.180E+02 -.259E+03 0.132E+03 -.727E+01 0.363E+02 -.223E+02 0.182E-02 0.383E-04 -.117E-02 -.108E+02 -.223E+03 -.110E+03 0.180E+02 0.259E+03 0.132E+03 -.727E+01 -.363E+02 -.223E+02 0.182E-02 -.385E-04 -.117E-02 0.108E+02 -.223E+03 0.110E+03 -.180E+02 0.259E+03 -.132E+03 0.727E+01 -.363E+02 0.223E+02 -.182E-02 -.383E-04 0.117E-02 0.437E+02 0.998E+01 -.226E+03 -.588E+02 -.114E+02 0.267E+03 0.152E+02 0.135E+01 -.410E+02 -.841E-03 0.411E-02 0.331E-03 -.437E+02 0.998E+01 0.226E+03 0.588E+02 -.114E+02 -.267E+03 -.152E+02 0.135E+01 0.410E+02 0.841E-03 0.411E-02 -.331E-03 -.437E+02 -.998E+01 0.226E+03 0.588E+02 0.114E+02 -.267E+03 -.152E+02 -.135E+01 0.410E+02 0.841E-03 -.411E-02 -.331E-03 0.437E+02 -.998E+01 -.226E+03 -.588E+02 0.114E+02 0.267E+03 0.152E+02 -.135E+01 -.410E+02 -.841E-03 -.411E-02 0.331E-03 -.722E+01 -.198E+03 0.106E+03 -.117E+01 0.233E+03 -.124E+03 0.846E+01 -.345E+02 0.178E+02 -.645E-03 0.217E-02 0.164E-03 0.722E+01 -.198E+03 -.106E+03 0.117E+01 0.233E+03 0.124E+03 -.846E+01 -.345E+02 -.178E+02 0.645E-03 0.217E-02 -.164E-03 0.722E+01 0.198E+03 -.106E+03 0.117E+01 -.233E+03 0.124E+03 -.846E+01 0.345E+02 -.178E+02 0.645E-03 -.217E-02 -.164E-03 -.722E+01 0.198E+03 0.106E+03 -.117E+01 -.233E+03 -.124E+03 0.846E+01 0.345E+02 0.178E+02 -.645E-03 -.217E-02 0.164E-03 0.862E+01 0.194E+03 0.108E+03 -.196E+02 -.226E+03 -.125E+03 0.110E+02 0.316E+02 0.169E+02 0.323E-02 0.890E-03 0.495E-03 -.862E+01 0.194E+03 -.108E+03 0.196E+02 -.226E+03 0.125E+03 -.110E+02 0.316E+02 -.169E+02 -.323E-02 0.890E-03 -.495E-03 -.862E+01 -.194E+03 -.108E+03 0.196E+02 0.226E+03 0.125E+03 -.110E+02 -.316E+02 -.169E+02 -.323E-02 -.890E-03 -.495E-03 0.862E+01 -.194E+03 0.108E+03 -.196E+02 0.226E+03 -.125E+03 0.110E+02 -.316E+02 0.169E+02 0.323E-02 -.890E-03 0.495E-03 0.223E+02 -.822E+01 -.222E+03 -.352E+02 0.905E+01 0.262E+03 0.130E+02 -.842E+00 -.394E+02 0.449E-02 -.367E-03 0.112E-02 -.223E+02 -.822E+01 0.222E+03 0.352E+02 0.905E+01 -.262E+03 -.130E+02 -.842E+00 0.394E+02 -.449E-02 -.367E-03 -.112E-02 -.223E+02 0.822E+01 0.222E+03 0.352E+02 -.905E+01 -.262E+03 -.130E+02 0.842E+00 0.394E+02 -.449E-02 0.367E-03 -.112E-02 0.223E+02 0.822E+01 -.222E+03 -.352E+02 -.905E+01 0.262E+03 0.130E+02 0.842E+00 -.394E+02 0.449E-02 0.367E-03 0.112E-02 -.241E+03 -.472E+02 -.190E+02 0.282E+03 0.533E+02 0.244E+02 -.403E+02 -.609E+01 -.544E+01 -.255E-02 0.205E-02 -.311E-02 0.241E+03 -.472E+02 0.190E+02 -.282E+03 0.533E+02 -.244E+02 0.403E+02 -.609E+01 0.544E+01 0.255E-02 0.205E-02 0.311E-02 0.241E+03 0.472E+02 0.190E+02 -.282E+03 -.533E+02 -.244E+02 0.403E+02 0.609E+01 0.544E+01 0.255E-02 -.205E-02 0.311E-02 -.241E+03 0.472E+02 -.190E+02 0.282E+03 -.533E+02 0.244E+02 -.403E+02 0.609E+01 -.544E+01 -.255E-02 -.205E-02 -.311E-02 -.277E+03 0.241E+02 -.154E+01 0.325E+03 -.268E+02 0.229E+01 -.473E+02 0.269E+01 -.756E+00 0.289E-02 0.105E-02 0.215E-03 0.277E+03 0.241E+02 0.154E+01 -.325E+03 -.268E+02 -.229E+01 0.473E+02 0.269E+01 0.756E+00 -.289E-02 0.105E-02 -.215E-03 0.277E+03 -.241E+02 0.154E+01 -.325E+03 0.268E+02 -.229E+01 0.473E+02 -.269E+01 0.756E+00 -.289E-02 -.105E-02 -.215E-03 -.277E+03 -.241E+02 -.154E+01 0.325E+03 0.268E+02 0.229E+01 -.473E+02 -.269E+01 -.756E+00 0.289E-02 -.105E-02 0.215E-03 -.149E+02 0.979E-05 -.114E+03 0.120E+01 -.203E-11 0.818E+02 0.137E+02 -.271E-19 0.320E+02 0.366E-02 -.335E-06 0.782E-02 0.149E+02 -.979E-05 0.114E+03 -.120E+01 0.288E-11 -.818E+02 -.137E+02 0.271E-19 -.320E+02 -.366E-02 0.335E-06 -.782E-02 -.354E+00 0.861E-05 -.100E+03 -.277E+01 -.871E-12 0.672E+02 0.304E+01 0.000E+00 0.332E+02 0.328E-02 0.797E-07 -.856E-03 0.354E+00 -.861E-05 0.100E+03 0.277E+01 0.166E-12 -.672E+02 -.304E+01 0.000E+00 -.332E+02 -.328E-02 -.797E-07 0.856E-03 0.251E+02 0.517E+02 -.291E+01 -.294E+02 -.194E+02 -.541E+01 0.425E+01 -.323E+02 0.832E+01 0.138E-02 0.357E-02 0.161E-02 -.251E+02 0.517E+02 0.291E+01 0.294E+02 -.194E+02 0.541E+01 -.425E+01 -.323E+02 -.832E+01 -.138E-02 0.357E-02 -.161E-02 -.251E+02 -.517E+02 0.291E+01 0.294E+02 0.194E+02 0.541E+01 -.425E+01 0.323E+02 -.832E+01 -.138E-02 -.357E-02 -.161E-02 0.251E+02 -.517E+02 -.291E+01 -.294E+02 0.194E+02 -.541E+01 0.425E+01 0.323E+02 0.832E+01 0.138E-02 -.357E-02 0.161E-02 0.216E+02 -.113E+03 0.130E+03 -.601E+02 0.109E+03 -.142E+03 0.385E+02 0.444E+01 0.125E+02 0.461E-03 0.428E-02 -.404E-02 -.216E+02 -.113E+03 -.130E+03 0.601E+02 0.109E+03 0.142E+03 -.385E+02 0.444E+01 -.125E+02 -.461E-03 0.428E-02 0.404E-02 -.216E+02 0.113E+03 -.130E+03 0.601E+02 -.109E+03 0.142E+03 -.385E+02 -.444E+01 -.125E+02 -.461E-03 -.428E-02 0.404E-02 0.216E+02 0.113E+03 0.130E+03 -.601E+02 -.109E+03 -.142E+03 0.385E+02 -.444E+01 0.125E+02 0.461E-03 -.428E-02 -.404E-02 0.217E+02 0.964E+02 0.111E+03 -.576E+02 -.830E+02 -.112E+03 0.359E+02 -.134E+02 0.115E+01 0.998E-02 0.167E-02 -.228E-02 -.217E+02 0.964E+02 -.111E+03 0.576E+02 -.830E+02 0.112E+03 -.359E+02 -.134E+02 -.115E+01 -.998E-02 0.167E-02 0.228E-02 -.217E+02 -.964E+02 -.111E+03 0.576E+02 0.830E+02 0.112E+03 -.359E+02 0.134E+02 -.115E+01 -.998E-02 -.167E-02 0.228E-02 0.217E+02 -.964E+02 0.111E+03 -.576E+02 0.830E+02 -.112E+03 0.359E+02 0.134E+02 0.115E+01 0.998E-02 -.167E-02 -.228E-02 -.214E+02 0.299E+02 -.266E+02 0.434E+02 -.798E+01 0.395E+02 -.220E+02 -.220E+02 -.129E+02 0.279E-02 0.185E-02 0.171E-02 0.214E+02 0.299E+02 0.266E+02 -.434E+02 -.798E+01 -.395E+02 0.220E+02 -.220E+02 0.129E+02 -.279E-02 0.185E-02 -.171E-02 0.214E+02 -.299E+02 0.266E+02 -.434E+02 0.798E+01 -.395E+02 0.220E+02 0.220E+02 0.129E+02 -.279E-02 -.185E-02 -.171E-02 -.214E+02 -.299E+02 -.266E+02 0.434E+02 0.798E+01 0.395E+02 -.220E+02 0.220E+02 -.129E+02 0.279E-02 -.185E-02 0.171E-02 0.356E+02 0.352E-05 -.506E+02 -.643E+02 -.855E-12 0.281E+02 0.286E+02 -.271E-19 0.225E+02 -.974E-03 0.185E-06 -.775E-02 -.356E+02 -.352E-05 0.506E+02 0.643E+02 0.123E-11 -.281E+02 -.286E+02 0.271E-19 -.225E+02 0.974E-03 -.185E-06 0.775E-02 -.730E+02 0.489E-05 -.344E+02 0.809E+02 0.459E-12 0.358E+02 -.784E+01 0.000E+00 -.138E+01 0.229E-03 -.987E-07 0.453E-03 0.730E+02 -.489E-05 0.344E+02 -.809E+02 -.321E-12 -.358E+02 0.784E+01 0.000E+00 0.138E+01 -.229E-03 0.987E-07 -.453E-03 0.307E+02 0.145E-05 -.923E+02 -.346E+02 -.396E-12 0.100E+03 0.397E+01 0.000E+00 -.753E+01 0.561E-03 0.155E-07 0.106E-03 -.307E+02 -.145E-05 0.923E+02 0.346E+02 0.511E-12 -.100E+03 -.397E+01 0.000E+00 0.753E+01 -.561E-03 -.155E-07 -.106E-03 -.521E+02 0.401E-07 -.395E+02 0.587E+02 -.965E-13 0.426E+02 -.667E+01 -.212E-21 -.306E+01 0.784E-04 -.394E-08 -.219E-03 0.521E+02 -.401E-07 0.395E+02 -.587E+02 0.184E-14 -.426E+02 0.667E+01 0.212E-21 0.306E+01 -.784E-04 0.394E-08 0.219E-03 0.497E+02 0.276E-05 -.854E+02 -.550E+02 -.251E-12 0.918E+02 0.539E+01 0.000E+00 -.643E+01 0.311E-03 0.350E-07 -.230E-03 -.497E+02 -.276E-05 0.854E+02 0.550E+02 0.113E-12 -.918E+02 -.539E+01 0.000E+00 0.643E+01 -.311E-03 -.350E-07 0.230E-03 -.337E+02 0.298E+02 -.479E+02 0.379E+02 -.319E+02 0.531E+02 -.421E+01 0.214E+01 -.513E+01 0.400E-03 -.170E-04 0.514E-04 0.337E+02 0.298E+02 0.479E+02 -.379E+02 -.319E+02 -.531E+02 0.421E+01 0.214E+01 0.513E+01 -.400E-03 -.169E-04 -.515E-04 0.337E+02 -.298E+02 0.479E+02 -.379E+02 0.319E+02 -.531E+02 0.421E+01 -.214E+01 0.513E+01 -.400E-03 0.170E-04 -.514E-04 -.337E+02 -.298E+02 -.479E+02 0.379E+02 0.319E+02 0.531E+02 -.421E+01 -.214E+01 -.513E+01 0.400E-03 0.169E-04 0.515E-04 0.417E+02 0.629E+02 0.226E+02 -.460E+02 -.688E+02 -.248E+02 0.425E+01 0.585E+01 0.228E+01 -.186E-04 -.262E-03 -.201E-03 -.417E+02 0.629E+02 -.226E+02 0.460E+02 -.688E+02 0.248E+02 -.425E+01 0.585E+01 -.228E+01 0.185E-04 -.262E-03 0.201E-03 -.417E+02 -.629E+02 -.226E+02 0.460E+02 0.688E+02 0.248E+02 -.425E+01 -.585E+01 -.228E+01 0.186E-04 0.262E-03 0.201E-03 0.417E+02 -.629E+02 0.226E+02 -.460E+02 0.688E+02 -.248E+02 0.425E+01 -.585E+01 0.228E+01 -.185E-04 0.262E-03 -.201E-03 -.588E+02 -.161E+02 0.525E+02 0.654E+02 0.152E+02 -.571E+02 -.652E+01 0.930E+00 0.465E+01 0.251E-03 0.550E-03 -.171E-03 0.588E+02 -.161E+02 -.525E+02 -.654E+02 0.152E+02 0.571E+02 0.652E+01 0.930E+00 -.465E+01 -.251E-03 0.550E-03 0.171E-03 0.588E+02 0.161E+02 -.525E+02 -.654E+02 -.152E+02 0.571E+02 0.652E+01 -.930E+00 -.465E+01 -.251E-03 -.550E-03 0.171E-03 -.588E+02 0.161E+02 0.525E+02 0.654E+02 -.152E+02 -.571E+02 -.652E+01 -.930E+00 0.465E+01 0.251E-03 -.550E-03 -.171E-03 -.313E+02 -.466E+02 -.252E+02 0.339E+02 0.502E+02 0.319E+02 -.255E+01 -.357E+01 -.666E+01 0.892E-04 0.776E-03 0.351E-03 0.313E+02 -.466E+02 0.252E+02 -.339E+02 0.502E+02 -.319E+02 0.255E+01 -.357E+01 0.666E+01 -.893E-04 0.776E-03 -.351E-03 0.313E+02 0.466E+02 0.252E+02 -.339E+02 -.502E+02 -.319E+02 0.255E+01 0.357E+01 0.666E+01 -.892E-04 -.776E-03 -.351E-03 -.313E+02 0.466E+02 -.252E+02 0.339E+02 -.502E+02 0.319E+02 -.255E+01 0.357E+01 -.666E+01 0.893E-04 -.776E-03 0.351E-03 -.483E+02 0.289E+02 0.669E+02 0.535E+02 -.298E+02 -.735E+02 -.514E+01 0.818E+00 0.658E+01 0.817E-04 0.362E-04 0.502E-03 0.483E+02 0.289E+02 -.669E+02 -.535E+02 -.298E+02 0.735E+02 0.514E+01 0.818E+00 -.658E+01 -.818E-04 0.362E-04 -.502E-03 0.483E+02 -.289E+02 -.669E+02 -.535E+02 0.298E+02 0.735E+02 0.514E+01 -.818E+00 -.658E+01 -.817E-04 -.362E-04 -.502E-03 -.483E+02 -.289E+02 0.669E+02 0.535E+02 0.298E+02 -.735E+02 -.514E+01 -.818E+00 0.658E+01 0.818E-04 -.362E-04 0.502E-03 -.327E+02 0.485E+02 -.219E+02 0.357E+02 -.524E+02 0.281E+02 -.293E+01 0.384E+01 -.626E+01 0.329E-03 0.272E-03 -.714E-03 0.327E+02 0.485E+02 0.219E+02 -.357E+02 -.524E+02 -.281E+02 0.293E+01 0.384E+01 0.626E+01 -.329E-03 0.272E-03 0.714E-03 0.327E+02 -.485E+02 0.219E+02 -.357E+02 0.524E+02 -.281E+02 0.293E+01 -.384E+01 0.626E+01 -.329E-03 -.272E-03 0.714E-03 -.327E+02 -.485E+02 -.219E+02 0.357E+02 0.524E+02 0.281E+02 -.293E+01 -.384E+01 -.626E+01 0.329E-03 -.272E-03 -.714E-03 -.273E+01 0.800E+02 -.790E+00 0.337E+01 -.876E+02 0.185E-02 -.678E+00 0.765E+01 0.801E+00 0.497E-03 -.459E-03 0.198E-03 0.273E+01 0.800E+02 0.790E+00 -.337E+01 -.876E+02 -.185E-02 0.678E+00 0.765E+01 -.801E+00 -.497E-03 -.459E-03 -.198E-03 0.273E+01 -.800E+02 0.790E+00 -.337E+01 0.876E+02 -.185E-02 0.678E+00 -.765E+01 -.801E+00 -.497E-03 0.459E-03 -.198E-03 -.273E+01 -.800E+02 -.790E+00 0.337E+01 0.876E+02 0.185E-02 -.678E+00 -.765E+01 0.801E+00 0.497E-03 0.459E-03 0.198E-03 0.461E+02 -.123E+02 0.204E+02 -.530E+02 0.142E+02 -.240E+02 0.688E+01 -.191E+01 0.360E+01 0.322E-03 0.213E-03 0.148E-03 -.461E+02 -.123E+02 -.204E+02 0.530E+02 0.142E+02 0.240E+02 -.688E+01 -.191E+01 -.360E+01 -.322E-03 0.213E-03 -.148E-03 -.461E+02 0.123E+02 -.204E+02 0.530E+02 -.142E+02 0.240E+02 -.688E+01 0.191E+01 -.360E+01 -.322E-03 -.213E-03 -.148E-03 0.461E+02 0.123E+02 0.204E+02 -.530E+02 -.142E+02 -.240E+02 0.688E+01 0.191E+01 0.360E+01 0.322E-03 -.213E-03 0.148E-03 -.594E+02 0.422E-05 0.150E+02 0.666E+02 -.377E-12 -.175E+02 -.713E+01 0.000E+00 0.244E+01 -.218E-03 0.255E-07 -.548E-03 0.594E+02 -.422E-05 -.150E+02 -.666E+02 0.429E-12 0.175E+02 0.713E+01 0.000E+00 -.244E+01 0.218E-03 -.255E-07 0.548E-03 0.119E+02 -.228E-06 -.786E+02 -.122E+02 0.447E-12 0.867E+02 0.299E+00 0.000E+00 -.809E+01 -.169E-03 0.540E-07 0.126E-03 -.119E+02 0.228E-06 0.786E+02 0.122E+02 0.420E-12 -.867E+02 -.299E+00 0.000E+00 0.809E+01 0.169E-03 -.540E-07 -.126E-03 ----------------------------------------------------------------------------------------------- -.142E-09 -.102E-09 -.484E-10 -.540E-12 -.206E-12 0.171E-12 0.799E-14 -.888E-15 -.178E-14 -.171E-10 -.156E-10 0.884E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45943 0.00000 3.94465 -0.012709 -0.000000 -0.042882 5.45004 0.00000 5.34019 0.012709 -0.000000 0.042882 2.90488 0.00000 8.62520 -0.001608 -0.000000 0.039276 16.00459 0.00000 0.65963 0.001608 -0.000000 -0.039276 22.93802 4.89857 7.77033 -0.011097 0.021945 -0.012244 15.77539 4.89857 1.34847 0.011097 0.021945 0.012244 5.87342 3.03713 1.43149 0.011097 -0.021945 0.012244 13.03605 3.03713 7.85335 -0.011097 -0.021945 -0.012244 9.45473 0.00000 4.64242 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50375 3.96785 4.68393 0.000000 -0.000000 0.000000 14.40572 3.96785 4.60091 0.000000 -0.000000 0.000000 19.62932 4.00422 2.18499 -0.022863 0.014137 -0.022528 19.08409 4.00422 6.93382 0.022863 0.014137 0.022528 9.18212 3.93148 7.01683 0.022863 -0.014137 0.022528 9.72734 3.93148 2.26800 -0.022863 -0.014137 -0.022528 21.26764 5.24833 4.70705 -0.063017 -0.080074 0.011580 17.44577 5.24833 4.41175 0.063017 -0.080074 -0.011580 7.54379 2.68737 4.49477 0.063017 0.080074 -0.011580 11.36567 2.68737 4.79007 -0.063017 0.080074 0.011580 16.99317 2.73516 9.22712 -0.001087 0.015054 -0.023834 21.72024 2.73516 -0.10832 0.001087 0.015054 0.023834 11.81827 5.20054 -0.02530 0.001087 -0.015054 0.023834 7.09119 5.20054 9.31014 -0.001087 -0.015054 -0.023834 3.93460 0.00000 2.43462 -0.024503 -0.000000 0.011006 14.97486 0.00000 6.85022 0.024503 -0.000000 -0.011006 2.13713 0.00000 5.52491 0.019363 -0.000000 0.019364 16.77233 0.00000 3.75992 -0.019363 -0.000000 -0.019364 23.36295 6.15859 1.13365 -0.017004 -0.008081 -0.003502 15.35046 6.15859 7.98515 0.017004 -0.008081 0.003502 5.44849 1.77712 8.06817 0.017004 0.008081 0.003502 13.46098 1.77712 1.21667 -0.017004 0.008081 -0.003502 20.37253 3.87782 8.50476 -0.003455 -0.029885 -0.019480 18.34088 3.87782 0.61404 0.003455 -0.029885 0.019480 8.43890 4.05788 0.69706 0.003455 0.029885 0.019480 10.47056 4.05788 8.58778 -0.003455 0.029885 -0.019480 20.89113 4.13253 3.80994 -0.045706 -0.012081 0.024582 17.82228 4.13253 5.30887 0.045706 -0.012081 -0.024582 7.92031 3.80317 5.39189 0.045706 0.012081 -0.024582 10.98915 3.80317 3.89295 -0.045706 0.012081 0.024582 20.65114 5.07260 6.03470 0.020836 -0.007339 -0.024824 18.06227 5.07260 3.08410 -0.020836 -0.007339 0.024824 8.16030 2.86310 3.16712 -0.020836 0.007339 0.024824 10.74916 2.86310 6.11772 0.020836 0.007339 -0.024824 20.83422 6.54790 4.09483 0.016624 0.016510 -0.044833 17.87919 6.54790 5.02397 -0.016624 0.016510 0.044833 7.97722 1.38780 5.10699 -0.016624 -0.016510 0.044833 10.93224 1.38780 4.17785 0.016624 -0.016510 -0.044833 20.29173 1.45565 8.73545 -0.038699 -0.038854 0.021070 18.42168 1.45565 0.38335 0.038699 -0.038854 -0.021070 8.51971 6.48005 0.46637 0.038699 0.038854 -0.021070 10.38976 6.48005 8.81847 -0.038699 0.038854 0.021070 21.18630 2.91677 1.26841 -0.000355 -0.027580 0.066741 17.52711 2.91677 7.85039 0.000355 -0.027580 -0.066741 7.62514 5.01893 7.93341 0.000355 0.027580 -0.066741 11.28433 5.01893 1.35143 -0.000355 0.027580 0.066741 22.75033 5.31581 4.85191 0.040528 0.055502 -0.016639 15.96308 5.31581 4.26689 -0.040528 0.055502 0.016639 6.06111 2.61989 4.34991 -0.040528 -0.055502 0.016639 12.84836 2.61989 4.93493 0.040528 -0.055502 -0.016639 3.38306 2.65480 0.06672 0.062990 0.024533 0.029224 15.52640 2.65480 9.21811 -0.062990 0.024533 -0.029224 25.42838 5.28090 9.13510 -0.062990 -0.024533 -0.029224 13.28503 5.28090 -0.01629 0.062990 -0.024533 0.029224 0.82035 0.00000 1.89327 -0.092146 -0.000000 -0.064590 18.08911 0.00000 7.39156 0.092146 -0.000000 0.064590 9.97943 0.00000 6.61174 -0.092886 -0.000000 -0.055232 8.93003 0.00000 2.67309 0.092886 -0.000000 0.055232 3.57594 2.68478 6.00062 -0.062791 -0.055416 -0.018298 15.33352 2.68478 3.28422 0.062791 -0.055416 0.018298 25.23550 5.25092 3.20120 0.062791 0.055416 0.018298 13.47791 5.25092 5.91760 -0.062791 0.055416 -0.018298 20.35925 5.79661 1.43095 -0.027140 -0.034919 -0.056499 18.35416 5.79661 7.68785 0.027140 -0.034919 0.056499 8.45219 2.13910 7.77087 0.027140 0.034919 0.056499 10.45728 2.13910 1.51397 -0.027140 0.034919 -0.056499 19.70077 2.18512 6.15489 -0.026210 0.020988 -0.074665 19.01264 2.18512 2.96392 0.026210 0.020988 0.074665 9.11067 5.75058 3.04693 0.026210 -0.020988 0.074665 9.79880 5.75058 6.23791 -0.026210 -0.020988 -0.074665 3.60075 3.00120 3.11266 0.049053 -0.060922 0.023172 15.30871 3.00120 6.17218 -0.049053 -0.060922 -0.023172 25.21069 4.93450 6.08916 -0.049053 0.060922 -0.023172 13.50272 4.93450 3.02964 0.049053 0.060922 0.023172 12.20620 0.00000 7.95025 -0.073231 -0.000000 0.045047 6.70326 0.00000 1.33459 0.073231 -0.000000 -0.045047 1.78662 0.00000 2.07820 0.031128 -0.000000 -0.003322 17.12284 0.00000 7.20664 -0.031128 -0.000000 0.003322 0.37781 0.00000 2.75667 -0.004887 -0.000000 0.116692 18.53166 0.00000 6.52817 0.004887 -0.000000 -0.116692 10.88135 0.00000 7.04136 0.004676 -0.000000 -0.000131 8.02811 0.00000 2.24348 -0.004676 -0.000000 0.000131 9.35842 0.00000 7.36032 0.055296 -0.000000 -0.049563 9.55105 0.00000 1.92452 -0.055296 -0.000000 0.049563 4.17811 2.35197 6.73578 0.004553 0.030199 0.019349 14.73135 2.35197 2.54905 -0.004553 0.030199 -0.019349 24.63332 5.58374 2.46604 -0.004553 -0.030199 -0.019349 14.08009 5.58374 6.65277 0.004553 -0.030199 0.019349 3.03307 1.90368 5.71292 0.037007 0.043296 0.051934 15.87640 1.90368 3.57191 -0.037007 0.043296 -0.051934 25.77837 6.03202 3.48890 -0.037007 -0.043296 -0.051934 12.93504 6.03202 5.62991 0.037007 -0.043296 0.051934 21.16751 5.68522 0.88102 0.008786 -0.005364 0.008920 17.54590 5.68522 8.23779 -0.008786 -0.005364 -0.008920 7.64393 2.25048 8.32081 -0.008786 0.005364 -0.008920 11.26553 2.25048 0.96403 0.008786 0.005364 0.008920 20.69386 6.23361 2.24839 -0.022565 0.041774 0.086380 18.01955 6.23361 6.87042 0.022565 0.041774 -0.086380 8.11758 1.70209 6.95343 0.022565 -0.041774 -0.086380 10.79189 1.70209 2.33140 -0.022565 -0.041774 0.086380 20.31483 2.08634 5.40470 0.080611 0.020949 -0.004723 18.39858 2.08634 3.71411 -0.080611 0.020949 0.004723 8.49660 5.84936 3.79712 -0.080611 -0.020949 0.004723 10.41286 5.84936 5.48771 0.080611 -0.020949 -0.004723 20.08968 1.70240 6.92375 0.004610 -0.060988 0.005136 18.62373 1.70240 2.19505 -0.004610 -0.060988 -0.005136 8.72176 6.23330 2.27807 -0.004610 0.060988 -0.005136 10.18771 6.23330 7.00677 0.004610 0.060988 0.005136 3.67991 2.02028 3.00484 -0.004862 0.026709 0.025223 15.22955 2.02028 6.27999 0.004862 0.026709 -0.025223 25.13152 5.91542 6.19698 0.004862 -0.026709 -0.025223 13.58189 5.91542 2.92183 -0.004862 -0.026709 0.025223 22.55411 3.22312 2.49950 -0.011687 0.002094 -0.004948 16.15930 3.22312 6.61930 0.011687 0.002094 0.004948 6.25733 4.71259 6.70232 0.011687 -0.002094 0.004948 12.65214 4.71259 2.58252 -0.011687 -0.002094 -0.004948 13.15168 0.00000 7.65583 0.085396 -0.000000 -0.033929 5.75779 0.00000 1.62900 -0.085396 -0.000000 0.033929 12.19428 0.00000 8.93249 -0.003224 -0.000000 -0.025813 6.71518 0.00000 0.35234 0.003224 -0.000000 0.025813 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0483962814 eV energy without entropy= -689.0483962814 energy(sigma->0) = -689.04839628 d Force = 0.6071262E-02[ 0.311E-02, 0.904E-02] d Energy = 0.6090137E-02-0.189E-04 d Force =-0.7605854E+00[-0.772E+00,-0.749E+00] d Ewald = 0.1550540E+01-0.231E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3030272E-02 (-0.7668499E-01) number of electron 560.0000010 magnetization augmentation part 35.1244613 magnetization free energy = -0.676288302839E+03 energy without entropy= -0.676288302839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1506498E-02 (-0.1841231E-02) number of electron 560.0000010 magnetization augmentation part 35.1290819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0038 1.0038 free energy = -0.676289809337E+03 energy without entropy= -0.676289809337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.8591727E-04 (-0.3893346E-04) number of electron 560.0000010 magnetization augmentation part 35.1305772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4317 1.0152 1.8482 free energy = -0.676289723420E+03 energy without entropy= -0.676289723420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1006658E-04 (-0.2104563E-04) number of electron 560.0000010 magnetization augmentation part 35.1304719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 2.1787 0.9920 0.9920 free energy = -0.676289713353E+03 energy without entropy= -0.676289713353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1773442E-05 (-0.3113810E-05) number of electron 560.0000010 magnetization augmentation part 35.1304719 magnetization free energy = -0.676289715127E+03 energy without entropy= -0.676289715127E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2702 2 -35.2702 3 -34.9553 4 -34.9553 5 -34.8144 6 -34.8144 7 -34.8144 8 -34.8144 9 -38.8254 10 -38.9785 11 -38.8093 12 -38.8093 13 -38.8291 14 -38.8291 15 -38.8291 16 -38.8291 17 -94.9648 18 -94.9648 19 -94.9648 20 -94.9648 21 -94.7286 22 -94.7286 23 -94.7286 24 -94.7286 25 -93.7297 26 -93.7297 27 -93.2090 28 -93.2090 29 -93.0362 30 -93.0362 31 -93.0362 32 -93.0362 33 -74.3059 34 -74.3059 35 -74.3059 36 -74.3059 37 -74.4747 38 -74.4747 39 -74.4747 40 -74.4747 41 -74.4464 42 -74.4464 43 -74.4464 44 -74.4464 45 -74.6368 46 -74.6368 47 -74.6368 48 -74.6368 49 -74.4986 50 -74.4986 51 -74.4986 52 -74.4986 53 -74.3778 54 -74.3778 55 -74.3778 56 -74.3778 57 -74.5681 58 -74.5681 59 -74.5681 60 -74.5681 61 -74.0640 62 -74.0640 63 -74.0640 64 -74.0640 65 -74.9565 66 -74.9565 67 -74.5309 68 -74.5309 69 -74.8914 70 -74.8914 71 -74.8914 72 -74.8914 73 -74.8328 74 -74.8328 75 -74.8328 76 -74.8328 77 -75.1025 78 -75.1025 79 -75.1025 80 -75.1025 81 -74.9392 82 -74.9392 83 -74.9392 84 -74.9392 85 -74.8180 86 -74.8180 87 -38.4731 88 -38.4731 89 -38.8635 90 -38.8635 91 -37.7074 92 -37.7074 93 -38.6106 94 -38.6106 95 -38.0276 96 -38.0276 97 -38.0276 98 -38.0276 99 -38.3357 100 -38.3357 101 -38.3357 102 -38.3357 103 -38.3009 104 -38.3008 105 -38.3009 106 -38.3008 107 -38.4483 108 -38.4484 109 -38.4483 110 -38.4484 111 -38.8545 112 -38.8545 113 -38.8545 114 -38.8545 115 -38.5361 116 -38.5361 117 -38.5361 118 -38.5361 119 -38.4350 120 -38.4350 121 -38.4350 122 -38.4350 123 -38.2801 124 -38.2802 125 -38.2801 126 -38.2802 127 -38.3734 128 -38.3734 129 -38.4399 130 -38.4399 E-fermi : -0.0165 XC(G=0): -8.6843 alpha+bet : -7.9397 Fermi energy: -0.0164575585 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9946 2.00000 2 -27.9946 2.00000 3 -27.6947 2.00000 4 -27.6946 2.00000 5 -27.5514 2.00000 6 -27.5513 2.00000 7 -27.5440 2.00000 8 -27.5439 2.00000 9 -23.4338 2.00000 10 -23.4232 2.00000 11 -23.3724 2.00000 12 -23.3681 2.00000 13 -23.1799 2.00000 14 -23.1746 2.00000 15 -23.1152 2.00000 16 -23.1106 2.00000 17 -19.8948 2.00000 18 -19.8557 2.00000 19 -19.8386 2.00000 20 -19.8009 2.00000 21 -19.7414 2.00000 22 -19.7130 2.00000 23 -19.7082 2.00000 24 -19.7072 2.00000 25 -19.6372 2.00000 26 -19.6290 2.00000 27 -19.6281 2.00000 28 -19.6124 2.00000 29 -19.6115 2.00000 30 -19.6036 2.00000 31 -19.5583 2.00000 32 -19.5546 2.00000 33 -19.4931 2.00000 34 -19.4904 2.00000 35 -19.4554 2.00000 36 -19.4485 2.00000 37 -19.2628 2.00000 38 -19.2181 2.00000 39 -19.1879 2.00000 40 -19.1754 2.00000 41 -19.1712 2.00000 42 -19.1689 2.00000 43 -19.1671 2.00000 44 -19.1515 2.00000 45 -19.1372 2.00000 46 -19.1242 2.00000 47 -19.1107 2.00000 48 -19.0594 2.00000 49 -19.0474 2.00000 50 -19.0326 2.00000 51 -19.0144 2.00000 52 -18.9887 2.00000 53 -18.9829 2.00000 54 -18.9721 2.00000 55 -18.9159 2.00000 56 -18.9100 2.00000 57 -18.8990 2.00000 58 -18.8942 2.00000 59 -18.8724 2.00000 60 -18.8485 2.00000 61 -18.8100 2.00000 62 -18.7834 2.00000 63 -13.4044 2.00000 64 -13.4027 2.00000 65 -12.8290 2.00000 66 -12.8224 2.00000 67 -12.7785 2.00000 68 -12.7752 2.00000 69 -12.6690 2.00000 70 -12.6650 2.00000 71 -11.5125 2.00000 72 -11.5122 2.00000 73 -11.5021 2.00000 74 -11.5001 2.00000 75 -11.4648 2.00000 76 -11.4647 2.00000 77 -11.2284 2.00000 78 -11.2270 2.00000 79 -11.2012 2.00000 80 -11.1964 2.00000 81 -11.1882 2.00000 82 -11.1878 2.00000 83 -11.1401 2.00000 84 -11.1311 2.00000 85 -11.1041 2.00000 86 -11.0976 2.00000 87 -11.0718 2.00000 88 -11.0679 2.00000 89 -11.0485 2.00000 90 -11.0431 2.00000 91 -11.0427 2.00000 92 -11.0392 2.00000 93 -11.0254 2.00000 94 -11.0245 2.00000 95 -9.4407 2.00000 96 -9.2672 2.00000 97 -9.2525 2.00000 98 -9.1101 2.00000 99 -9.0637 2.00000 100 -8.8687 2.00000 101 -8.8514 2.00000 102 -8.6953 2.00000 103 -7.9853 2.00000 104 -7.8220 2.00000 105 -7.8009 2.00000 106 -7.6723 2.00000 107 -7.6682 2.00000 108 -7.6279 2.00000 109 -7.5909 2.00000 110 -7.5864 2.00000 111 -7.5279 2.00000 112 -7.5015 2.00000 113 -7.4869 2.00000 114 -7.4518 2.00000 115 -7.4026 2.00000 116 -7.3985 2.00000 117 -7.3800 2.00000 118 -7.3418 2.00000 119 -7.3122 2.00000 120 -7.3096 2.00000 121 -7.2941 2.00000 122 -7.2741 2.00000 123 -7.1800 2.00000 124 -7.0586 2.00000 125 -7.0162 2.00000 126 -6.9772 2.00000 127 -6.9545 2.00000 128 -6.8621 2.00000 129 -6.7742 2.00000 130 -6.7614 2.00000 131 -6.6436 2.00000 132 -6.6423 2.00000 133 -6.6303 2.00000 134 -6.5890 2.00000 135 -6.5701 2.00000 136 -6.4597 2.00000 137 -6.3893 2.00000 138 -6.3802 2.00000 139 -6.3306 2.00000 140 -6.2417 2.00000 141 -6.2389 2.00000 142 -6.2169 2.00000 143 -6.0869 2.00000 144 -6.0774 2.00000 145 -5.9728 2.00000 146 -5.9645 2.00000 147 -5.7700 2.00000 148 -5.7291 2.00000 149 -5.2996 2.00000 150 -5.2679 2.00000 151 -5.0710 2.00000 152 -5.0325 2.00000 153 -4.8977 2.00000 154 -4.8866 2.00000 155 -4.8425 2.00000 156 -4.7925 2.00000 157 -4.7583 2.00000 158 -4.6318 2.00000 159 -4.5229 2.00000 160 -4.5199 2.00000 161 -4.5134 2.00000 162 -4.4423 2.00000 163 -4.3923 2.00000 164 -4.3487 2.00000 165 -4.3350 2.00000 166 -4.2798 2.00000 167 -4.1716 2.00000 168 -4.1615 2.00000 169 -3.7544 2.00000 170 -3.7414 2.00000 171 -3.7257 2.00000 172 -3.6448 2.00000 173 -3.6237 2.00000 174 -3.6020 2.00000 175 -3.5287 2.00000 176 -3.5027 2.00000 177 -3.4655 2.00000 178 -3.4300 2.00000 179 -3.4031 2.00000 180 -3.3226 2.00000 181 -3.2835 2.00000 182 -3.2726 2.00000 183 -3.2716 2.00000 184 -3.2497 2.00000 185 -3.1887 2.00000 186 -3.1823 2.00000 187 -3.1561 2.00000 188 -3.1336 2.00000 189 -3.1247 2.00000 190 -3.0934 2.00000 191 -3.0354 2.00000 192 -2.9958 2.00000 193 -2.9611 2.00000 194 -2.9280 2.00000 195 -2.9167 2.00000 196 -2.8648 2.00000 197 -2.8369 2.00000 198 -2.8353 2.00000 199 -2.8224 2.00000 200 -2.7721 2.00000 201 -2.7660 2.00000 202 -2.6753 2.00000 203 -2.6209 2.00000 204 -2.6130 2.00000 205 -2.5721 2.00000 206 -2.5607 2.00000 207 -2.5415 2.00000 208 -2.5074 2.00000 209 -2.4122 2.00000 210 -2.3994 2.00000 211 -2.2865 2.00000 212 -2.2536 2.00000 213 -2.2235 2.00000 214 -2.2187 2.00000 215 -2.1680 2.00000 216 -2.1524 2.00000 217 -2.1462 2.00000 218 -2.1078 2.00000 219 -2.0602 2.00000 220 -2.0067 2.00000 221 -1.9508 2.00000 222 -1.9284 2.00000 223 -1.9068 2.00000 224 -1.8200 2.00000 225 -1.7461 2.00000 226 -1.7412 2.00000 227 -1.7147 2.00000 228 -1.6770 2.00000 229 -1.5626 2.00000 230 -1.5553 2.00000 231 -1.5190 2.00000 232 -1.5059 2.00000 233 -1.4803 2.00000 234 -1.4796 2.00000 235 -1.3562 2.00000 236 -1.3295 2.00000 237 -1.2728 2.00000 238 -1.2426 2.00000 239 -1.1919 2.00000 240 -1.1864 2.00000 241 -1.1809 2.00000 242 -1.1590 2.00000 243 -1.1449 2.00000 244 -1.1366 2.00000 245 -1.1214 2.00000 246 -1.0813 2.00000 247 -1.0683 2.00000 248 -1.0373 2.00000 249 -1.0343 2.00000 250 -1.0302 2.00000 251 -1.0032 2.00000 252 -0.9809 2.00000 253 -0.9399 2.00000 254 -0.9385 2.00000 255 -0.9339 2.00000 256 -0.9227 2.00000 257 -0.9054 2.00000 258 -0.8868 2.00000 259 -0.8754 2.00000 260 -0.8678 2.00000 261 -0.8508 2.00000 262 -0.8271 2.00000 263 -0.8056 2.00000 264 -0.8012 2.00000 265 -0.7724 2.00000 266 -0.7684 2.00000 267 -0.7432 2.00000 268 -0.7255 2.00000 269 -0.7134 2.00000 270 -0.7123 2.00000 271 -0.6567 2.00000 272 -0.6288 2.00000 273 -0.6258 2.00000 274 -0.6222 2.00000 275 -0.5791 2.00000 276 -0.5673 2.00000 277 -0.5625 2.00000 278 -0.5323 2.00000 279 -0.2967 2.00000 280 -0.2918 2.00000 281 4.6992 0.00000 282 5.8347 0.00000 283 6.0623 0.00000 284 6.3541 0.00000 285 6.4929 0.00000 286 6.6368 0.00000 287 6.7007 0.00000 288 6.7246 0.00000 289 6.8808 0.00000 290 6.9739 0.00000 291 7.0791 0.00000 292 7.1200 0.00000 293 7.1525 0.00000 294 7.2606 0.00000 295 7.2939 0.00000 296 7.3340 0.00000 297 7.3751 0.00000 298 7.4972 0.00000 299 7.5586 0.00000 300 7.6510 0.00000 301 7.6830 0.00000 302 7.7031 0.00000 303 7.7369 0.00000 304 7.7929 0.00000 305 7.8167 0.00000 306 7.8793 0.00000 307 7.8988 0.00000 308 7.9246 0.00000 309 7.9640 0.00000 310 8.0293 0.00000 311 8.0526 0.00000 312 8.1012 0.00000 313 8.1074 0.00000 314 8.1364 0.00000 315 8.1642 0.00000 316 8.1704 0.00000 317 8.1993 0.00000 318 8.2119 0.00000 319 8.2394 0.00000 320 8.2709 0.00000 321 8.2822 0.00000 322 8.3503 0.00000 323 8.3539 0.00000 324 8.4463 0.00000 325 8.4589 0.00000 326 8.4671 0.00000 327 8.5148 0.00000 328 8.5636 0.00000 329 8.6020 0.00000 330 8.6649 0.00000 331 8.6651 0.00000 332 8.6691 0.00000 333 8.6815 0.00000 334 8.7392 0.00000 335 8.7520 0.00000 336 8.7856 0.00000 337 8.8265 0.00000 338 8.8592 0.00000 339 8.9088 0.00000 340 8.9211 0.00000 341 8.9360 0.00000 342 8.9882 0.00000 343 9.0055 0.00000 344 9.0331 0.00000 345 9.0360 0.00000 346 9.0811 0.00000 347 9.1245 0.00000 348 9.1471 0.00000 349 9.1665 0.00000 350 9.2038 0.00000 351 9.2341 0.00000 352 9.3100 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9946 2.00000 2 -27.9946 2.00000 3 -27.6947 2.00000 4 -27.6947 2.00000 5 -27.5514 2.00000 6 -27.5514 2.00000 7 -27.5439 2.00000 8 -27.5439 2.00000 9 -23.4330 2.00000 10 -23.4241 2.00000 11 -23.3732 2.00000 12 -23.3673 2.00000 13 -23.1804 2.00000 14 -23.1741 2.00000 15 -23.1146 2.00000 16 -23.1111 2.00000 17 -19.8947 2.00000 18 -19.8546 2.00000 19 -19.8388 2.00000 20 -19.8033 2.00000 21 -19.7347 2.00000 22 -19.7191 2.00000 23 -19.7090 2.00000 24 -19.7034 2.00000 25 -19.6390 2.00000 26 -19.6349 2.00000 27 -19.6294 2.00000 28 -19.6160 2.00000 29 -19.6103 2.00000 30 -19.5942 2.00000 31 -19.5596 2.00000 32 -19.5536 2.00000 33 -19.4919 2.00000 34 -19.4917 2.00000 35 -19.4519 2.00000 36 -19.4516 2.00000 37 -19.2607 2.00000 38 -19.2203 2.00000 39 -19.1879 2.00000 40 -19.1805 2.00000 41 -19.1714 2.00000 42 -19.1707 2.00000 43 -19.1693 2.00000 44 -19.1495 2.00000 45 -19.1397 2.00000 46 -19.1208 2.00000 47 -19.0989 2.00000 48 -19.0561 2.00000 49 -19.0555 2.00000 50 -19.0295 2.00000 51 -19.0184 2.00000 52 -18.9893 2.00000 53 -18.9829 2.00000 54 -18.9720 2.00000 55 -18.9168 2.00000 56 -18.9090 2.00000 57 -18.8980 2.00000 58 -18.8949 2.00000 59 -18.8724 2.00000 60 -18.8483 2.00000 61 -18.8099 2.00000 62 -18.7836 2.00000 63 -13.4036 2.00000 64 -13.4035 2.00000 65 -12.8262 2.00000 66 -12.8255 2.00000 67 -12.7771 2.00000 68 -12.7764 2.00000 69 -12.6670 2.00000 70 -12.6666 2.00000 71 -11.5126 2.00000 72 -11.5123 2.00000 73 -11.5015 2.00000 74 -11.5007 2.00000 75 -11.4648 2.00000 76 -11.4647 2.00000 77 -11.2277 2.00000 78 -11.2276 2.00000 79 -11.2000 2.00000 80 -11.1995 2.00000 81 -11.1877 2.00000 82 -11.1872 2.00000 83 -11.1358 2.00000 84 -11.1357 2.00000 85 -11.1007 2.00000 86 -11.1006 2.00000 87 -11.0698 2.00000 88 -11.0698 2.00000 89 -11.0468 2.00000 90 -11.0465 2.00000 91 -11.0403 2.00000 92 -11.0401 2.00000 93 -11.0250 2.00000 94 -11.0250 2.00000 95 -9.4273 2.00000 96 -9.3097 2.00000 97 -9.2306 2.00000 98 -9.1137 2.00000 99 -9.0230 2.00000 100 -8.9340 2.00000 101 -8.8007 2.00000 102 -8.7127 2.00000 103 -7.9721 2.00000 104 -7.8528 2.00000 105 -7.8019 2.00000 106 -7.6713 2.00000 107 -7.6446 2.00000 108 -7.6236 2.00000 109 -7.5893 2.00000 110 -7.5876 2.00000 111 -7.5410 2.00000 112 -7.5202 2.00000 113 -7.4339 2.00000 114 -7.4256 2.00000 115 -7.4212 2.00000 116 -7.4072 2.00000 117 -7.3749 2.00000 118 -7.3700 2.00000 119 -7.3140 2.00000 120 -7.3133 2.00000 121 -7.2826 2.00000 122 -7.2693 2.00000 123 -7.1526 2.00000 124 -7.0711 2.00000 125 -7.0185 2.00000 126 -7.0046 2.00000 127 -6.9637 2.00000 128 -6.9190 2.00000 129 -6.7351 2.00000 130 -6.7240 2.00000 131 -6.6895 2.00000 132 -6.6407 2.00000 133 -6.6012 2.00000 134 -6.5923 2.00000 135 -6.5334 2.00000 136 -6.4559 2.00000 137 -6.4262 2.00000 138 -6.3974 2.00000 139 -6.3054 2.00000 140 -6.2506 2.00000 141 -6.2299 2.00000 142 -6.2268 2.00000 143 -6.0818 2.00000 144 -6.0801 2.00000 145 -5.9729 2.00000 146 -5.9620 2.00000 147 -5.7591 2.00000 148 -5.7399 2.00000 149 -5.2894 2.00000 150 -5.2767 2.00000 151 -5.0894 2.00000 152 -5.0280 2.00000 153 -4.9046 2.00000 154 -4.8639 2.00000 155 -4.8453 2.00000 156 -4.7754 2.00000 157 -4.7217 2.00000 158 -4.6867 2.00000 159 -4.5417 2.00000 160 -4.5216 2.00000 161 -4.4500 2.00000 162 -4.4404 2.00000 163 -4.3877 2.00000 164 -4.3858 2.00000 165 -4.3159 2.00000 166 -4.3105 2.00000 167 -4.1800 2.00000 168 -4.1597 2.00000 169 -3.7649 2.00000 170 -3.7584 2.00000 171 -3.7018 2.00000 172 -3.6464 2.00000 173 -3.6281 2.00000 174 -3.5690 2.00000 175 -3.5611 2.00000 176 -3.5019 2.00000 177 -3.4753 2.00000 178 -3.4464 2.00000 179 -3.3757 2.00000 180 -3.3530 2.00000 181 -3.2873 2.00000 182 -3.2685 2.00000 183 -3.2529 2.00000 184 -3.2262 2.00000 185 -3.1863 2.00000 186 -3.1718 2.00000 187 -3.1644 2.00000 188 -3.1426 2.00000 189 -3.1190 2.00000 190 -3.0921 2.00000 191 -3.0443 2.00000 192 -2.9665 2.00000 193 -2.9655 2.00000 194 -2.9195 2.00000 195 -2.9158 2.00000 196 -2.8930 2.00000 197 -2.8747 2.00000 198 -2.8560 2.00000 199 -2.8042 2.00000 200 -2.7637 2.00000 201 -2.7024 2.00000 202 -2.6986 2.00000 203 -2.6207 2.00000 204 -2.6023 2.00000 205 -2.5739 2.00000 206 -2.5659 2.00000 207 -2.5241 2.00000 208 -2.5119 2.00000 209 -2.4254 2.00000 210 -2.3944 2.00000 211 -2.2762 2.00000 212 -2.2745 2.00000 213 -2.2045 2.00000 214 -2.1985 2.00000 215 -2.1800 2.00000 216 -2.1555 2.00000 217 -2.1447 2.00000 218 -2.1073 2.00000 219 -2.0823 2.00000 220 -2.0377 2.00000 221 -1.9293 2.00000 222 -1.9152 2.00000 223 -1.8956 2.00000 224 -1.8297 2.00000 225 -1.7483 2.00000 226 -1.7478 2.00000 227 -1.7092 2.00000 228 -1.6967 2.00000 229 -1.5545 2.00000 230 -1.5542 2.00000 231 -1.5146 2.00000 232 -1.5086 2.00000 233 -1.4893 2.00000 234 -1.4464 2.00000 235 -1.3504 2.00000 236 -1.3479 2.00000 237 -1.2757 2.00000 238 -1.2271 2.00000 239 -1.1968 2.00000 240 -1.1844 2.00000 241 -1.1818 2.00000 242 -1.1513 2.00000 243 -1.1467 2.00000 244 -1.1261 2.00000 245 -1.1169 2.00000 246 -1.0881 2.00000 247 -1.0849 2.00000 248 -1.0725 2.00000 249 -1.0134 2.00000 250 -1.0100 2.00000 251 -1.0009 2.00000 252 -0.9893 2.00000 253 -0.9666 2.00000 254 -0.9612 2.00000 255 -0.9207 2.00000 256 -0.9188 2.00000 257 -0.9031 2.00000 258 -0.8849 2.00000 259 -0.8805 2.00000 260 -0.8532 2.00000 261 -0.8456 2.00000 262 -0.8205 2.00000 263 -0.7904 2.00000 264 -0.7879 2.00000 265 -0.7813 2.00000 266 -0.7700 2.00000 267 -0.7547 2.00000 268 -0.7336 2.00000 269 -0.7148 2.00000 270 -0.7127 2.00000 271 -0.6874 2.00000 272 -0.6356 2.00000 273 -0.6343 2.00000 274 -0.6135 2.00000 275 -0.5717 2.00000 276 -0.5574 2.00000 277 -0.5548 2.00000 278 -0.5225 2.00000 279 -0.3047 2.00000 280 -0.2988 2.00000 281 5.0725 0.00000 282 5.2048 0.00000 283 6.1471 0.00000 284 6.2452 0.00000 285 6.5132 0.00000 286 6.6967 0.00000 287 6.7188 0.00000 288 6.7442 0.00000 289 6.9403 0.00000 290 7.0014 0.00000 291 7.1650 0.00000 292 7.2127 0.00000 293 7.2958 0.00000 294 7.3081 0.00000 295 7.3291 0.00000 296 7.3374 0.00000 297 7.4020 0.00000 298 7.5356 0.00000 299 7.5700 0.00000 300 7.6170 0.00000 301 7.6505 0.00000 302 7.6682 0.00000 303 7.7274 0.00000 304 7.7657 0.00000 305 7.7883 0.00000 306 7.8426 0.00000 307 7.9166 0.00000 308 7.9303 0.00000 309 7.9314 0.00000 310 7.9723 0.00000 311 7.9889 0.00000 312 8.0361 0.00000 313 8.0691 0.00000 314 8.1014 0.00000 315 8.1407 0.00000 316 8.1611 0.00000 317 8.1752 0.00000 318 8.2195 0.00000 319 8.2609 0.00000 320 8.2676 0.00000 321 8.3397 0.00000 322 8.3849 0.00000 323 8.3932 0.00000 324 8.4501 0.00000 325 8.4645 0.00000 326 8.5119 0.00000 327 8.5240 0.00000 328 8.5262 0.00000 329 8.5708 0.00000 330 8.5753 0.00000 331 8.6058 0.00000 332 8.6527 0.00000 333 8.6743 0.00000 334 8.7072 0.00000 335 8.7266 0.00000 336 8.7686 0.00000 337 8.8112 0.00000 338 8.8756 0.00000 339 8.9038 0.00000 340 8.9088 0.00000 341 8.9710 0.00000 342 8.9784 0.00000 343 9.0063 0.00000 344 9.0355 0.00000 345 9.0404 0.00000 346 9.0827 0.00000 347 9.1304 0.00000 348 9.1797 0.00000 349 9.2001 0.00000 350 9.2062 0.00000 351 9.2487 0.00000 352 9.2507 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9946 2.00000 2 -27.9946 2.00000 3 -27.6947 2.00000 4 -27.6947 2.00000 5 -27.5514 2.00000 6 -27.5513 2.00000 7 -27.5440 2.00000 8 -27.5439 2.00000 9 -23.4322 2.00000 10 -23.4249 2.00000 11 -23.3742 2.00000 12 -23.3664 2.00000 13 -23.1810 2.00000 14 -23.1735 2.00000 15 -23.1140 2.00000 16 -23.1118 2.00000 17 -19.8952 2.00000 18 -19.8554 2.00000 19 -19.8385 2.00000 20 -19.8007 2.00000 21 -19.7257 2.00000 22 -19.7194 2.00000 23 -19.7182 2.00000 24 -19.7070 2.00000 25 -19.6414 2.00000 26 -19.6361 2.00000 27 -19.6261 2.00000 28 -19.6152 2.00000 29 -19.6023 2.00000 30 -19.6022 2.00000 31 -19.5594 2.00000 32 -19.5524 2.00000 33 -19.4939 2.00000 34 -19.4900 2.00000 35 -19.4524 2.00000 36 -19.4514 2.00000 37 -19.2582 2.00000 38 -19.2218 2.00000 39 -19.1897 2.00000 40 -19.1825 2.00000 41 -19.1777 2.00000 42 -19.1758 2.00000 43 -19.1633 2.00000 44 -19.1482 2.00000 45 -19.1417 2.00000 46 -19.1108 2.00000 47 -19.0925 2.00000 48 -19.0630 2.00000 49 -19.0535 2.00000 50 -19.0330 2.00000 51 -19.0189 2.00000 52 -18.9891 2.00000 53 -18.9819 2.00000 54 -18.9731 2.00000 55 -18.9174 2.00000 56 -18.9081 2.00000 57 -18.8977 2.00000 58 -18.8953 2.00000 59 -18.8723 2.00000 60 -18.8482 2.00000 61 -18.8098 2.00000 62 -18.7839 2.00000 63 -13.4043 2.00000 64 -13.4028 2.00000 65 -12.8292 2.00000 66 -12.8224 2.00000 67 -12.7779 2.00000 68 -12.7755 2.00000 69 -12.6691 2.00000 70 -12.6645 2.00000 71 -11.5130 2.00000 72 -11.5120 2.00000 73 -11.5012 2.00000 74 -11.5009 2.00000 75 -11.4649 2.00000 76 -11.4647 2.00000 77 -11.2283 2.00000 78 -11.2270 2.00000 79 -11.2007 2.00000 80 -11.1974 2.00000 81 -11.1888 2.00000 82 -11.1877 2.00000 83 -11.1406 2.00000 84 -11.1304 2.00000 85 -11.1035 2.00000 86 -11.0989 2.00000 87 -11.0722 2.00000 88 -11.0676 2.00000 89 -11.0488 2.00000 90 -11.0427 2.00000 91 -11.0423 2.00000 92 -11.0397 2.00000 93 -11.0252 2.00000 94 -11.0247 2.00000 95 -9.4450 2.00000 96 -9.2557 2.00000 97 -9.2376 2.00000 98 -9.0862 2.00000 99 -9.0849 2.00000 100 -8.9038 2.00000 101 -8.8848 2.00000 102 -8.6473 2.00000 103 -7.9775 2.00000 104 -7.8379 2.00000 105 -7.8087 2.00000 106 -7.6817 2.00000 107 -7.6632 2.00000 108 -7.6205 2.00000 109 -7.6139 2.00000 110 -7.5719 2.00000 111 -7.5355 2.00000 112 -7.4654 2.00000 113 -7.4484 2.00000 114 -7.4455 2.00000 115 -7.4406 2.00000 116 -7.3928 2.00000 117 -7.3671 2.00000 118 -7.3485 2.00000 119 -7.3235 2.00000 120 -7.2911 2.00000 121 -7.2899 2.00000 122 -7.2860 2.00000 123 -7.1876 2.00000 124 -7.0740 2.00000 125 -7.0038 2.00000 126 -6.9885 2.00000 127 -6.9645 2.00000 128 -6.8808 2.00000 129 -6.7929 2.00000 130 -6.7726 2.00000 131 -6.6359 2.00000 132 -6.6331 2.00000 133 -6.6000 2.00000 134 -6.5746 2.00000 135 -6.5396 2.00000 136 -6.4725 2.00000 137 -6.4302 2.00000 138 -6.3970 2.00000 139 -6.3140 2.00000 140 -6.2378 2.00000 141 -6.2260 2.00000 142 -6.2241 2.00000 143 -6.0922 2.00000 144 -6.0730 2.00000 145 -5.9842 2.00000 146 -5.9472 2.00000 147 -5.7518 2.00000 148 -5.7488 2.00000 149 -5.3218 2.00000 150 -5.2291 2.00000 151 -5.1071 2.00000 152 -5.0238 2.00000 153 -4.9095 2.00000 154 -4.8975 2.00000 155 -4.7885 2.00000 156 -4.7875 2.00000 157 -4.7324 2.00000 158 -4.6500 2.00000 159 -4.5890 2.00000 160 -4.5162 2.00000 161 -4.4760 2.00000 162 -4.4099 2.00000 163 -4.3899 2.00000 164 -4.3504 2.00000 165 -4.3376 2.00000 166 -4.3246 2.00000 167 -4.1849 2.00000 168 -4.1578 2.00000 169 -3.7819 2.00000 170 -3.7329 2.00000 171 -3.7248 2.00000 172 -3.6566 2.00000 173 -3.6084 2.00000 174 -3.5961 2.00000 175 -3.5041 2.00000 176 -3.5036 2.00000 177 -3.4952 2.00000 178 -3.4265 2.00000 179 -3.3819 2.00000 180 -3.3680 2.00000 181 -3.3104 2.00000 182 -3.2670 2.00000 183 -3.2500 2.00000 184 -3.2235 2.00000 185 -3.2125 2.00000 186 -3.1553 2.00000 187 -3.1481 2.00000 188 -3.1370 2.00000 189 -3.1110 2.00000 190 -3.0883 2.00000 191 -3.0453 2.00000 192 -2.9985 2.00000 193 -2.9563 2.00000 194 -2.9469 2.00000 195 -2.8904 2.00000 196 -2.8804 2.00000 197 -2.8665 2.00000 198 -2.8388 2.00000 199 -2.7897 2.00000 200 -2.7687 2.00000 201 -2.7173 2.00000 202 -2.6774 2.00000 203 -2.6141 2.00000 204 -2.5864 2.00000 205 -2.5815 2.00000 206 -2.5719 2.00000 207 -2.5670 2.00000 208 -2.4962 2.00000 209 -2.4379 2.00000 210 -2.3854 2.00000 211 -2.2984 2.00000 212 -2.2515 2.00000 213 -2.1934 2.00000 214 -2.1906 2.00000 215 -2.1889 2.00000 216 -2.1659 2.00000 217 -2.1595 2.00000 218 -2.1021 2.00000 219 -2.0455 2.00000 220 -2.0032 2.00000 221 -1.9665 2.00000 222 -1.9216 2.00000 223 -1.9160 2.00000 224 -1.8214 2.00000 225 -1.7570 2.00000 226 -1.7459 2.00000 227 -1.7405 2.00000 228 -1.6838 2.00000 229 -1.5577 2.00000 230 -1.5421 2.00000 231 -1.5130 2.00000 232 -1.4992 2.00000 233 -1.4904 2.00000 234 -1.4418 2.00000 235 -1.3529 2.00000 236 -1.3443 2.00000 237 -1.2841 2.00000 238 -1.2181 2.00000 239 -1.2128 2.00000 240 -1.2059 2.00000 241 -1.1990 2.00000 242 -1.1628 2.00000 243 -1.1373 2.00000 244 -1.1153 2.00000 245 -1.1031 2.00000 246 -1.1000 2.00000 247 -1.0405 2.00000 248 -1.0377 2.00000 249 -1.0346 2.00000 250 -1.0153 2.00000 251 -1.0080 2.00000 252 -0.9859 2.00000 253 -0.9818 2.00000 254 -0.9349 2.00000 255 -0.9181 2.00000 256 -0.9070 2.00000 257 -0.9054 2.00000 258 -0.9020 2.00000 259 -0.9004 2.00000 260 -0.8699 2.00000 261 -0.8430 2.00000 262 -0.8338 2.00000 263 -0.8040 2.00000 264 -0.7991 2.00000 265 -0.7981 2.00000 266 -0.7486 2.00000 267 -0.7306 2.00000 268 -0.7245 2.00000 269 -0.7201 2.00000 270 -0.6945 2.00000 271 -0.6911 2.00000 272 -0.6433 2.00000 273 -0.6328 2.00000 274 -0.6172 2.00000 275 -0.5699 2.00000 276 -0.5692 2.00000 277 -0.5570 2.00000 278 -0.5133 2.00000 279 -0.3026 2.00000 280 -0.2954 2.00000 281 5.2685 0.00000 282 5.4360 0.00000 283 5.4649 0.00000 284 6.0361 0.00000 285 6.6646 0.00000 286 6.6705 0.00000 287 6.8776 0.00000 288 6.9653 0.00000 289 7.0450 0.00000 290 7.0897 0.00000 291 7.1004 0.00000 292 7.1832 0.00000 293 7.3120 0.00000 294 7.3279 0.00000 295 7.3822 0.00000 296 7.3939 0.00000 297 7.3977 0.00000 298 7.4664 0.00000 299 7.4764 0.00000 300 7.5600 0.00000 301 7.6260 0.00000 302 7.7427 0.00000 303 7.7601 0.00000 304 7.8280 0.00000 305 7.8515 0.00000 306 7.8562 0.00000 307 7.8985 0.00000 308 7.9034 0.00000 309 7.9400 0.00000 310 7.9834 0.00000 311 8.0157 0.00000 312 8.0185 0.00000 313 8.0887 0.00000 314 8.0918 0.00000 315 8.1183 0.00000 316 8.1286 0.00000 317 8.1524 0.00000 318 8.1664 0.00000 319 8.1718 0.00000 320 8.2409 0.00000 321 8.2889 0.00000 322 8.3527 0.00000 323 8.4125 0.00000 324 8.4490 0.00000 325 8.4591 0.00000 326 8.5209 0.00000 327 8.5272 0.00000 328 8.5320 0.00000 329 8.5370 0.00000 330 8.6245 0.00000 331 8.6711 0.00000 332 8.6897 0.00000 333 8.7123 0.00000 334 8.7299 0.00000 335 8.7487 0.00000 336 8.7935 0.00000 337 8.7966 0.00000 338 8.8254 0.00000 339 8.8498 0.00000 340 8.8671 0.00000 341 8.9199 0.00000 342 8.9235 0.00000 343 8.9475 0.00000 344 9.0057 0.00000 345 9.0437 0.00000 346 9.0909 0.00000 347 9.1111 0.00000 348 9.1300 0.00000 349 9.1730 0.00000 350 9.1768 0.00000 351 9.2230 0.00000 352 9.2467 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9946 2.00000 2 -27.9946 2.00000 3 -27.6947 2.00000 4 -27.6946 2.00000 5 -27.5514 2.00000 6 -27.5513 2.00000 7 -27.5440 2.00000 8 -27.5439 2.00000 9 -23.4334 2.00000 10 -23.4228 2.00000 11 -23.3722 2.00000 12 -23.3679 2.00000 13 -23.1803 2.00000 14 -23.1751 2.00000 15 -23.1153 2.00000 16 -23.1108 2.00000 17 -19.9059 2.00000 18 -19.8593 2.00000 19 -19.8453 2.00000 20 -19.7782 2.00000 21 -19.7322 2.00000 22 -19.7283 2.00000 23 -19.7125 2.00000 24 -19.6951 2.00000 25 -19.6417 2.00000 26 -19.6409 2.00000 27 -19.6312 2.00000 28 -19.6130 2.00000 29 -19.6066 2.00000 30 -19.5855 2.00000 31 -19.5599 2.00000 32 -19.5516 2.00000 33 -19.4937 2.00000 34 -19.4901 2.00000 35 -19.4549 2.00000 36 -19.4503 2.00000 37 -19.2571 2.00000 38 -19.2169 2.00000 39 -19.1868 2.00000 40 -19.1756 2.00000 41 -19.1713 2.00000 42 -19.1674 2.00000 43 -19.1655 2.00000 44 -19.1504 2.00000 45 -19.1358 2.00000 46 -19.1243 2.00000 47 -19.1071 2.00000 48 -19.0707 2.00000 49 -19.0517 2.00000 50 -19.0276 2.00000 51 -19.0121 2.00000 52 -18.9894 2.00000 53 -18.9865 2.00000 54 -18.9763 2.00000 55 -18.9161 2.00000 56 -18.9097 2.00000 57 -18.9004 2.00000 58 -18.8987 2.00000 59 -18.8710 2.00000 60 -18.8466 2.00000 61 -18.8105 2.00000 62 -18.7841 2.00000 63 -13.4060 2.00000 64 -13.4055 2.00000 65 -12.8300 2.00000 66 -12.8239 2.00000 67 -12.7706 2.00000 68 -12.7700 2.00000 69 -12.6696 2.00000 70 -12.6637 2.00000 71 -11.5134 2.00000 72 -11.5127 2.00000 73 -11.5024 2.00000 74 -11.5005 2.00000 75 -11.4687 2.00000 76 -11.4682 2.00000 77 -11.2278 2.00000 78 -11.2265 2.00000 79 -11.2016 2.00000 80 -11.1966 2.00000 81 -11.1882 2.00000 82 -11.1875 2.00000 83 -11.1418 2.00000 84 -11.1319 2.00000 85 -11.1040 2.00000 86 -11.0976 2.00000 87 -11.0718 2.00000 88 -11.0674 2.00000 89 -11.0475 2.00000 90 -11.0429 2.00000 91 -11.0427 2.00000 92 -11.0405 2.00000 93 -11.0254 2.00000 94 -11.0238 2.00000 95 -9.3844 2.00000 96 -9.1951 2.00000 97 -9.1851 2.00000 98 -9.1539 2.00000 99 -8.9956 2.00000 100 -8.9569 2.00000 101 -8.9384 2.00000 102 -8.7804 2.00000 103 -7.9581 2.00000 104 -7.9068 2.00000 105 -7.8589 2.00000 106 -7.6619 2.00000 107 -7.6587 2.00000 108 -7.6484 2.00000 109 -7.5871 2.00000 110 -7.5591 2.00000 111 -7.5129 2.00000 112 -7.5030 2.00000 113 -7.4569 2.00000 114 -7.4362 2.00000 115 -7.4331 2.00000 116 -7.4319 2.00000 117 -7.3625 2.00000 118 -7.3523 2.00000 119 -7.3397 2.00000 120 -7.2945 2.00000 121 -7.2531 2.00000 122 -7.2295 2.00000 123 -7.1647 2.00000 124 -7.1021 2.00000 125 -7.0492 2.00000 126 -6.9331 2.00000 127 -6.8933 2.00000 128 -6.8888 2.00000 129 -6.7602 2.00000 130 -6.7187 2.00000 131 -6.7008 2.00000 132 -6.6449 2.00000 133 -6.5911 2.00000 134 -6.5609 2.00000 135 -6.5434 2.00000 136 -6.4589 2.00000 137 -6.3611 2.00000 138 -6.3490 2.00000 139 -6.3269 2.00000 140 -6.2835 2.00000 141 -6.2761 2.00000 142 -6.1699 2.00000 143 -6.1438 2.00000 144 -6.1207 2.00000 145 -5.9753 2.00000 146 -5.9545 2.00000 147 -5.7609 2.00000 148 -5.7252 2.00000 149 -5.3024 2.00000 150 -5.2398 2.00000 151 -5.0409 2.00000 152 -5.0354 2.00000 153 -4.9337 2.00000 154 -4.8840 2.00000 155 -4.8119 2.00000 156 -4.7819 2.00000 157 -4.7680 2.00000 158 -4.6264 2.00000 159 -4.5543 2.00000 160 -4.5100 2.00000 161 -4.4881 2.00000 162 -4.4464 2.00000 163 -4.4271 2.00000 164 -4.3569 2.00000 165 -4.3105 2.00000 166 -4.3091 2.00000 167 -4.2539 2.00000 168 -4.2265 2.00000 169 -3.7756 2.00000 170 -3.7411 2.00000 171 -3.7404 2.00000 172 -3.5990 2.00000 173 -3.5917 2.00000 174 -3.5543 2.00000 175 -3.4515 2.00000 176 -3.3936 2.00000 177 -3.3903 2.00000 178 -3.3630 2.00000 179 -3.3437 2.00000 180 -3.3290 2.00000 181 -3.3178 2.00000 182 -3.2481 2.00000 183 -3.2286 2.00000 184 -3.2244 2.00000 185 -3.1717 2.00000 186 -3.1665 2.00000 187 -3.1663 2.00000 188 -3.1289 2.00000 189 -3.1212 2.00000 190 -3.0907 2.00000 191 -3.0872 2.00000 192 -3.0698 2.00000 193 -2.9940 2.00000 194 -2.9848 2.00000 195 -2.9450 2.00000 196 -2.9184 2.00000 197 -2.8826 2.00000 198 -2.8573 2.00000 199 -2.8375 2.00000 200 -2.7924 2.00000 201 -2.7332 2.00000 202 -2.6554 2.00000 203 -2.6391 2.00000 204 -2.6358 2.00000 205 -2.6335 2.00000 206 -2.6193 2.00000 207 -2.5677 2.00000 208 -2.5421 2.00000 209 -2.4145 2.00000 210 -2.3981 2.00000 211 -2.2783 2.00000 212 -2.2292 2.00000 213 -2.2205 2.00000 214 -2.1853 2.00000 215 -2.1791 2.00000 216 -2.1557 2.00000 217 -2.1328 2.00000 218 -2.0613 2.00000 219 -1.9721 2.00000 220 -1.9685 2.00000 221 -1.9309 2.00000 222 -1.9147 2.00000 223 -1.9047 2.00000 224 -1.8492 2.00000 225 -1.7325 2.00000 226 -1.7226 2.00000 227 -1.7220 2.00000 228 -1.7191 2.00000 229 -1.5408 2.00000 230 -1.5370 2.00000 231 -1.5123 2.00000 232 -1.5077 2.00000 233 -1.4969 2.00000 234 -1.4568 2.00000 235 -1.3781 2.00000 236 -1.3591 2.00000 237 -1.2809 2.00000 238 -1.2427 2.00000 239 -1.2121 2.00000 240 -1.1821 2.00000 241 -1.1754 2.00000 242 -1.1418 2.00000 243 -1.1274 2.00000 244 -1.1237 2.00000 245 -1.1144 2.00000 246 -1.0808 2.00000 247 -1.0678 2.00000 248 -1.0492 2.00000 249 -1.0282 2.00000 250 -1.0263 2.00000 251 -0.9863 2.00000 252 -0.9833 2.00000 253 -0.9380 2.00000 254 -0.9301 2.00000 255 -0.9222 2.00000 256 -0.9151 2.00000 257 -0.9093 2.00000 258 -0.9052 2.00000 259 -0.9005 2.00000 260 -0.8789 2.00000 261 -0.8599 2.00000 262 -0.8538 2.00000 263 -0.8236 2.00000 264 -0.8136 2.00000 265 -0.8074 2.00000 266 -0.7720 2.00000 267 -0.7384 2.00000 268 -0.7220 2.00000 269 -0.7106 2.00000 270 -0.7103 2.00000 271 -0.6930 2.00000 272 -0.6481 2.00000 273 -0.6452 2.00000 274 -0.6229 2.00000 275 -0.6056 2.00000 276 -0.5694 2.00000 277 -0.5642 2.00000 278 -0.5296 2.00000 279 -0.3022 2.00000 280 -0.2812 2.00000 281 5.3038 0.00000 282 5.4774 0.00000 283 6.2764 0.00000 284 6.2865 0.00000 285 6.3942 0.00000 286 6.5140 0.00000 287 6.6782 0.00000 288 6.8272 0.00000 289 6.8436 0.00000 290 6.8857 0.00000 291 7.0278 0.00000 292 7.0999 0.00000 293 7.1081 0.00000 294 7.1946 0.00000 295 7.2863 0.00000 296 7.2959 0.00000 297 7.3138 0.00000 298 7.3877 0.00000 299 7.4087 0.00000 300 7.5911 0.00000 301 7.6404 0.00000 302 7.6451 0.00000 303 7.7497 0.00000 304 7.7833 0.00000 305 7.7928 0.00000 306 7.8415 0.00000 307 7.8997 0.00000 308 7.9532 0.00000 309 8.0206 0.00000 310 8.0393 0.00000 311 8.0613 0.00000 312 8.0720 0.00000 313 8.0909 0.00000 314 8.1317 0.00000 315 8.1321 0.00000 316 8.2339 0.00000 317 8.2400 0.00000 318 8.2847 0.00000 319 8.2974 0.00000 320 8.3168 0.00000 321 8.3575 0.00000 322 8.3777 0.00000 323 8.4398 0.00000 324 8.4745 0.00000 325 8.4828 0.00000 326 8.4993 0.00000 327 8.5055 0.00000 328 8.6145 0.00000 329 8.6157 0.00000 330 8.6233 0.00000 331 8.6746 0.00000 332 8.7372 0.00000 333 8.7794 0.00000 334 8.7901 0.00000 335 8.8136 0.00000 336 8.8252 0.00000 337 8.8614 0.00000 338 8.9012 0.00000 339 8.9040 0.00000 340 8.9062 0.00000 341 8.9361 0.00000 342 8.9518 0.00000 343 8.9786 0.00000 344 8.9831 0.00000 345 9.0907 0.00000 346 9.0913 0.00000 347 9.1175 0.00000 348 9.1237 0.00000 349 9.1437 0.00000 350 9.1482 0.00000 351 9.2344 0.00000 352 9.2670 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9946 2.00000 2 -27.9946 2.00000 3 -27.6947 2.00000 4 -27.6947 2.00000 5 -27.5513 2.00000 6 -27.5513 2.00000 7 -27.5440 2.00000 8 -27.5439 2.00000 9 -23.4326 2.00000 10 -23.4236 2.00000 11 -23.3731 2.00000 12 -23.3671 2.00000 13 -23.1809 2.00000 14 -23.1746 2.00000 15 -23.1148 2.00000 16 -23.1114 2.00000 17 -19.9057 2.00000 18 -19.8597 2.00000 19 -19.8454 2.00000 20 -19.7791 2.00000 21 -19.7285 2.00000 22 -19.7243 2.00000 23 -19.7144 2.00000 24 -19.6998 2.00000 25 -19.6504 2.00000 26 -19.6350 2.00000 27 -19.6325 2.00000 28 -19.6130 2.00000 29 -19.6013 2.00000 30 -19.5876 2.00000 31 -19.5618 2.00000 32 -19.5504 2.00000 33 -19.4921 2.00000 34 -19.4920 2.00000 35 -19.4528 2.00000 36 -19.4521 2.00000 37 -19.2545 2.00000 38 -19.2194 2.00000 39 -19.1879 2.00000 40 -19.1783 2.00000 41 -19.1714 2.00000 42 -19.1697 2.00000 43 -19.1690 2.00000 44 -19.1489 2.00000 45 -19.1367 2.00000 46 -19.1203 2.00000 47 -19.0970 2.00000 48 -19.0647 2.00000 49 -19.0609 2.00000 50 -19.0282 2.00000 51 -19.0171 2.00000 52 -18.9878 2.00000 53 -18.9858 2.00000 54 -18.9760 2.00000 55 -18.9171 2.00000 56 -18.9089 2.00000 57 -18.9011 2.00000 58 -18.8980 2.00000 59 -18.8710 2.00000 60 -18.8467 2.00000 61 -18.8104 2.00000 62 -18.7845 2.00000 63 -13.4059 2.00000 64 -13.4056 2.00000 65 -12.8271 2.00000 66 -12.8270 2.00000 67 -12.7705 2.00000 68 -12.7699 2.00000 69 -12.6666 2.00000 70 -12.6664 2.00000 71 -11.5133 2.00000 72 -11.5130 2.00000 73 -11.5018 2.00000 74 -11.5011 2.00000 75 -11.4686 2.00000 76 -11.4683 2.00000 77 -11.2272 2.00000 78 -11.2271 2.00000 79 -11.2001 2.00000 80 -11.1996 2.00000 81 -11.1876 2.00000 82 -11.1871 2.00000 83 -11.1371 2.00000 84 -11.1370 2.00000 85 -11.1006 2.00000 86 -11.1005 2.00000 87 -11.0695 2.00000 88 -11.0695 2.00000 89 -11.0460 2.00000 90 -11.0459 2.00000 91 -11.0410 2.00000 92 -11.0409 2.00000 93 -11.0246 2.00000 94 -11.0245 2.00000 95 -9.3866 2.00000 96 -9.1931 2.00000 97 -9.1805 2.00000 98 -9.1466 2.00000 99 -8.9991 2.00000 100 -8.9668 2.00000 101 -8.9403 2.00000 102 -8.7765 2.00000 103 -7.9583 2.00000 104 -7.9077 2.00000 105 -7.8550 2.00000 106 -7.6774 2.00000 107 -7.6639 2.00000 108 -7.6120 2.00000 109 -7.5936 2.00000 110 -7.5698 2.00000 111 -7.5404 2.00000 112 -7.5139 2.00000 113 -7.4526 2.00000 114 -7.4477 2.00000 115 -7.4150 2.00000 116 -7.3818 2.00000 117 -7.3705 2.00000 118 -7.3679 2.00000 119 -7.3214 2.00000 120 -7.2866 2.00000 121 -7.2566 2.00000 122 -7.2402 2.00000 123 -7.1682 2.00000 124 -7.1054 2.00000 125 -7.0552 2.00000 126 -6.9273 2.00000 127 -6.9013 2.00000 128 -6.8736 2.00000 129 -6.7459 2.00000 130 -6.7407 2.00000 131 -6.7117 2.00000 132 -6.6616 2.00000 133 -6.5828 2.00000 134 -6.5611 2.00000 135 -6.5402 2.00000 136 -6.4770 2.00000 137 -6.3452 2.00000 138 -6.3415 2.00000 139 -6.3021 2.00000 140 -6.2937 2.00000 141 -6.2753 2.00000 142 -6.1716 2.00000 143 -6.1419 2.00000 144 -6.1332 2.00000 145 -5.9673 2.00000 146 -5.9617 2.00000 147 -5.7490 2.00000 148 -5.7367 2.00000 149 -5.2808 2.00000 150 -5.2530 2.00000 151 -5.0570 2.00000 152 -5.0355 2.00000 153 -4.9073 2.00000 154 -4.8878 2.00000 155 -4.8485 2.00000 156 -4.7823 2.00000 157 -4.7036 2.00000 158 -4.6865 2.00000 159 -4.5223 2.00000 160 -4.4964 2.00000 161 -4.4951 2.00000 162 -4.4609 2.00000 163 -4.3985 2.00000 164 -4.3865 2.00000 165 -4.3337 2.00000 166 -4.3112 2.00000 167 -4.2480 2.00000 168 -4.2272 2.00000 169 -3.7916 2.00000 170 -3.7413 2.00000 171 -3.7206 2.00000 172 -3.5995 2.00000 173 -3.5795 2.00000 174 -3.5635 2.00000 175 -3.4610 2.00000 176 -3.3955 2.00000 177 -3.3806 2.00000 178 -3.3493 2.00000 179 -3.3385 2.00000 180 -3.3342 2.00000 181 -3.3264 2.00000 182 -3.2423 2.00000 183 -3.2403 2.00000 184 -3.2179 2.00000 185 -3.1852 2.00000 186 -3.1756 2.00000 187 -3.1687 2.00000 188 -3.1205 2.00000 189 -3.1139 2.00000 190 -3.0930 2.00000 191 -3.0806 2.00000 192 -3.0502 2.00000 193 -3.0152 2.00000 194 -2.9480 2.00000 195 -2.9340 2.00000 196 -2.9240 2.00000 197 -2.8903 2.00000 198 -2.8351 2.00000 199 -2.8167 2.00000 200 -2.7925 2.00000 201 -2.7361 2.00000 202 -2.7328 2.00000 203 -2.6565 2.00000 204 -2.6378 2.00000 205 -2.6109 2.00000 206 -2.5875 2.00000 207 -2.5742 2.00000 208 -2.5683 2.00000 209 -2.4074 2.00000 210 -2.3792 2.00000 211 -2.2637 2.00000 212 -2.2473 2.00000 213 -2.1965 2.00000 214 -2.1954 2.00000 215 -2.1822 2.00000 216 -2.1513 2.00000 217 -2.1436 2.00000 218 -2.0658 2.00000 219 -1.9840 2.00000 220 -1.9682 2.00000 221 -1.9361 2.00000 222 -1.9176 2.00000 223 -1.8969 2.00000 224 -1.8461 2.00000 225 -1.7396 2.00000 226 -1.7306 2.00000 227 -1.7290 2.00000 228 -1.7221 2.00000 229 -1.5396 2.00000 230 -1.5297 2.00000 231 -1.5194 2.00000 232 -1.5051 2.00000 233 -1.4670 2.00000 234 -1.4639 2.00000 235 -1.3832 2.00000 236 -1.3516 2.00000 237 -1.2758 2.00000 238 -1.2590 2.00000 239 -1.2031 2.00000 240 -1.1863 2.00000 241 -1.1653 2.00000 242 -1.1501 2.00000 243 -1.1336 2.00000 244 -1.1235 2.00000 245 -1.1114 2.00000 246 -1.1018 2.00000 247 -1.0684 2.00000 248 -1.0349 2.00000 249 -1.0211 2.00000 250 -1.0142 2.00000 251 -0.9947 2.00000 252 -0.9863 2.00000 253 -0.9559 2.00000 254 -0.9527 2.00000 255 -0.9437 2.00000 256 -0.9280 2.00000 257 -0.8980 2.00000 258 -0.8863 2.00000 259 -0.8777 2.00000 260 -0.8636 2.00000 261 -0.8452 2.00000 262 -0.8366 2.00000 263 -0.8066 2.00000 264 -0.8045 2.00000 265 -0.7904 2.00000 266 -0.7834 2.00000 267 -0.7664 2.00000 268 -0.7546 2.00000 269 -0.7109 2.00000 270 -0.7052 2.00000 271 -0.6791 2.00000 272 -0.6734 2.00000 273 -0.6411 2.00000 274 -0.6241 2.00000 275 -0.6204 2.00000 276 -0.5602 2.00000 277 -0.5600 2.00000 278 -0.5152 2.00000 279 -0.3008 2.00000 280 -0.2960 2.00000 281 5.4707 0.00000 282 5.7168 0.00000 283 5.8590 0.00000 284 5.9295 0.00000 285 6.4491 0.00000 286 6.5020 0.00000 287 6.6660 0.00000 288 6.8220 0.00000 289 6.8362 0.00000 290 6.9500 0.00000 291 7.0721 0.00000 292 7.1134 0.00000 293 7.2337 0.00000 294 7.2742 0.00000 295 7.2945 0.00000 296 7.3488 0.00000 297 7.3983 0.00000 298 7.4787 0.00000 299 7.5334 0.00000 300 7.5842 0.00000 301 7.6187 0.00000 302 7.6234 0.00000 303 7.6497 0.00000 304 7.7948 0.00000 305 7.8377 0.00000 306 7.8868 0.00000 307 7.9162 0.00000 308 7.9333 0.00000 309 7.9598 0.00000 310 7.9895 0.00000 311 8.0619 0.00000 312 8.0871 0.00000 313 8.1010 0.00000 314 8.1037 0.00000 315 8.1789 0.00000 316 8.2003 0.00000 317 8.2186 0.00000 318 8.2221 0.00000 319 8.2564 0.00000 320 8.2571 0.00000 321 8.3949 0.00000 322 8.4122 0.00000 323 8.4255 0.00000 324 8.4507 0.00000 325 8.4715 0.00000 326 8.4900 0.00000 327 8.5337 0.00000 328 8.5694 0.00000 329 8.5720 0.00000 330 8.5739 0.00000 331 8.6592 0.00000 332 8.6878 0.00000 333 8.7071 0.00000 334 8.7629 0.00000 335 8.7782 0.00000 336 8.8071 0.00000 337 8.8257 0.00000 338 8.8453 0.00000 339 8.9006 0.00000 340 8.9294 0.00000 341 8.9431 0.00000 342 9.0247 0.00000 343 9.0705 0.00000 344 9.0897 0.00000 345 9.0960 0.00000 346 9.1090 0.00000 347 9.1560 0.00000 348 9.1741 0.00000 349 9.1795 0.00000 350 9.2266 0.00000 351 9.2515 0.00000 352 9.2622 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9946 2.00000 2 -27.9946 2.00000 3 -27.6947 2.00000 4 -27.6947 2.00000 5 -27.5514 2.00000 6 -27.5513 2.00000 7 -27.5440 2.00000 8 -27.5439 2.00000 9 -23.4318 2.00000 10 -23.4245 2.00000 11 -23.3740 2.00000 12 -23.3662 2.00000 13 -23.1815 2.00000 14 -23.1740 2.00000 15 -23.1143 2.00000 16 -23.1119 2.00000 17 -19.9061 2.00000 18 -19.8593 2.00000 19 -19.8459 2.00000 20 -19.7762 2.00000 21 -19.7313 2.00000 22 -19.7209 2.00000 23 -19.7132 2.00000 24 -19.7072 2.00000 25 -19.6513 2.00000 26 -19.6336 2.00000 27 -19.6212 2.00000 28 -19.6128 2.00000 29 -19.6102 2.00000 30 -19.5898 2.00000 31 -19.5617 2.00000 32 -19.5492 2.00000 33 -19.4937 2.00000 34 -19.4902 2.00000 35 -19.4536 2.00000 36 -19.4510 2.00000 37 -19.2518 2.00000 38 -19.2206 2.00000 39 -19.1900 2.00000 40 -19.1809 2.00000 41 -19.1766 2.00000 42 -19.1752 2.00000 43 -19.1636 2.00000 44 -19.1480 2.00000 45 -19.1376 2.00000 46 -19.1115 2.00000 47 -19.0911 2.00000 48 -19.0657 2.00000 49 -19.0654 2.00000 50 -19.0293 2.00000 51 -19.0140 2.00000 52 -18.9883 2.00000 53 -18.9874 2.00000 54 -18.9772 2.00000 55 -18.9180 2.00000 56 -18.9078 2.00000 57 -18.9024 2.00000 58 -18.8969 2.00000 59 -18.8707 2.00000 60 -18.8468 2.00000 61 -18.8102 2.00000 62 -18.7848 2.00000 63 -13.4062 2.00000 64 -13.4053 2.00000 65 -12.8296 2.00000 66 -12.8244 2.00000 67 -12.7714 2.00000 68 -12.7689 2.00000 69 -12.6696 2.00000 70 -12.6635 2.00000 71 -11.5132 2.00000 72 -11.5132 2.00000 73 -11.5031 2.00000 74 -11.4998 2.00000 75 -11.4686 2.00000 76 -11.4683 2.00000 77 -11.2279 2.00000 78 -11.2265 2.00000 79 -11.2012 2.00000 80 -11.1975 2.00000 81 -11.1884 2.00000 82 -11.1877 2.00000 83 -11.1424 2.00000 84 -11.1312 2.00000 85 -11.1034 2.00000 86 -11.0988 2.00000 87 -11.0722 2.00000 88 -11.0669 2.00000 89 -11.0477 2.00000 90 -11.0427 2.00000 91 -11.0424 2.00000 92 -11.0408 2.00000 93 -11.0253 2.00000 94 -11.0237 2.00000 95 -9.3884 2.00000 96 -9.1895 2.00000 97 -9.1780 2.00000 98 -9.1373 2.00000 99 -9.0082 2.00000 100 -8.9691 2.00000 101 -8.9463 2.00000 102 -8.7726 2.00000 103 -7.9600 2.00000 104 -7.9076 2.00000 105 -7.8529 2.00000 106 -7.6771 2.00000 107 -7.6557 2.00000 108 -7.6221 2.00000 109 -7.6033 2.00000 110 -7.5916 2.00000 111 -7.5219 2.00000 112 -7.4836 2.00000 113 -7.4590 2.00000 114 -7.4347 2.00000 115 -7.4288 2.00000 116 -7.4117 2.00000 117 -7.3562 2.00000 118 -7.3503 2.00000 119 -7.3126 2.00000 120 -7.2714 2.00000 121 -7.2705 2.00000 122 -7.2657 2.00000 123 -7.1591 2.00000 124 -7.1201 2.00000 125 -7.0467 2.00000 126 -6.9230 2.00000 127 -6.8814 2.00000 128 -6.8607 2.00000 129 -6.7727 2.00000 130 -6.7609 2.00000 131 -6.7056 2.00000 132 -6.6342 2.00000 133 -6.6169 2.00000 134 -6.5975 2.00000 135 -6.5189 2.00000 136 -6.4653 2.00000 137 -6.3397 2.00000 138 -6.3107 2.00000 139 -6.3076 2.00000 140 -6.3017 2.00000 141 -6.2768 2.00000 142 -6.1691 2.00000 143 -6.1642 2.00000 144 -6.1191 2.00000 145 -5.9819 2.00000 146 -5.9436 2.00000 147 -5.7496 2.00000 148 -5.7411 2.00000 149 -5.3064 2.00000 150 -5.1981 2.00000 151 -5.0823 2.00000 152 -5.0301 2.00000 153 -4.9075 2.00000 154 -4.8880 2.00000 155 -4.8682 2.00000 156 -4.7688 2.00000 157 -4.7564 2.00000 158 -4.6239 2.00000 159 -4.5103 2.00000 160 -4.4993 2.00000 161 -4.4896 2.00000 162 -4.4732 2.00000 163 -4.4235 2.00000 164 -4.3856 2.00000 165 -4.3339 2.00000 166 -4.3184 2.00000 167 -4.2434 2.00000 168 -4.2302 2.00000 169 -3.7848 2.00000 170 -3.7418 2.00000 171 -3.7391 2.00000 172 -3.6169 2.00000 173 -3.5564 2.00000 174 -3.5486 2.00000 175 -3.4481 2.00000 176 -3.3798 2.00000 177 -3.3745 2.00000 178 -3.3651 2.00000 179 -3.3485 2.00000 180 -3.3210 2.00000 181 -3.3111 2.00000 182 -3.2746 2.00000 183 -3.2522 2.00000 184 -3.1963 2.00000 185 -3.1805 2.00000 186 -3.1774 2.00000 187 -3.1586 2.00000 188 -3.1342 2.00000 189 -3.0954 2.00000 190 -3.0934 2.00000 191 -3.0736 2.00000 192 -3.0578 2.00000 193 -2.9906 2.00000 194 -2.9785 2.00000 195 -2.9497 2.00000 196 -2.9328 2.00000 197 -2.9000 2.00000 198 -2.8340 2.00000 199 -2.8106 2.00000 200 -2.7822 2.00000 201 -2.7341 2.00000 202 -2.7254 2.00000 203 -2.6526 2.00000 204 -2.6426 2.00000 205 -2.6104 2.00000 206 -2.5749 2.00000 207 -2.5738 2.00000 208 -2.5603 2.00000 209 -2.4425 2.00000 210 -2.3614 2.00000 211 -2.2641 2.00000 212 -2.2258 2.00000 213 -2.2254 2.00000 214 -2.1892 2.00000 215 -2.1659 2.00000 216 -2.1588 2.00000 217 -2.1520 2.00000 218 -2.0566 2.00000 219 -1.9874 2.00000 220 -1.9742 2.00000 221 -1.9238 2.00000 222 -1.9217 2.00000 223 -1.9176 2.00000 224 -1.8465 2.00000 225 -1.7628 2.00000 226 -1.7332 2.00000 227 -1.7249 2.00000 228 -1.7186 2.00000 229 -1.5345 2.00000 230 -1.5308 2.00000 231 -1.5207 2.00000 232 -1.5023 2.00000 233 -1.4667 2.00000 234 -1.4508 2.00000 235 -1.3717 2.00000 236 -1.3440 2.00000 237 -1.2798 2.00000 238 -1.2431 2.00000 239 -1.2295 2.00000 240 -1.1920 2.00000 241 -1.1825 2.00000 242 -1.1627 2.00000 243 -1.1387 2.00000 244 -1.1372 2.00000 245 -1.1164 2.00000 246 -1.1160 2.00000 247 -1.0344 2.00000 248 -1.0336 2.00000 249 -1.0316 2.00000 250 -1.0242 2.00000 251 -1.0032 2.00000 252 -0.9495 2.00000 253 -0.9308 2.00000 254 -0.9293 2.00000 255 -0.9291 2.00000 256 -0.9197 2.00000 257 -0.8982 2.00000 258 -0.8940 2.00000 259 -0.8940 2.00000 260 -0.8736 2.00000 261 -0.8472 2.00000 262 -0.8333 2.00000 263 -0.8264 2.00000 264 -0.8020 2.00000 265 -0.7887 2.00000 266 -0.7801 2.00000 267 -0.7531 2.00000 268 -0.7445 2.00000 269 -0.7210 2.00000 270 -0.7167 2.00000 271 -0.6853 2.00000 272 -0.6579 2.00000 273 -0.6400 2.00000 274 -0.6392 2.00000 275 -0.6250 2.00000 276 -0.5821 2.00000 277 -0.5479 2.00000 278 -0.5077 2.00000 279 -0.3019 2.00000 280 -0.2900 2.00000 281 5.5655 0.00000 282 5.7206 0.00000 283 6.0118 0.00000 284 6.0774 0.00000 285 6.1242 0.00000 286 6.2099 0.00000 287 6.4684 0.00000 288 6.6950 0.00000 289 7.0152 0.00000 290 7.0411 0.00000 291 7.1428 0.00000 292 7.1861 0.00000 293 7.2267 0.00000 294 7.3708 0.00000 295 7.4032 0.00000 296 7.4107 0.00000 297 7.4323 0.00000 298 7.4348 0.00000 299 7.4903 0.00000 300 7.5930 0.00000 301 7.6105 0.00000 302 7.7124 0.00000 303 7.7740 0.00000 304 7.8089 0.00000 305 7.8170 0.00000 306 7.8537 0.00000 307 7.8665 0.00000 308 7.9155 0.00000 309 7.9957 0.00000 310 8.0222 0.00000 311 8.0256 0.00000 312 8.0899 0.00000 313 8.1149 0.00000 314 8.1363 0.00000 315 8.1491 0.00000 316 8.1602 0.00000 317 8.2265 0.00000 318 8.2444 0.00000 319 8.2732 0.00000 320 8.3152 0.00000 321 8.3196 0.00000 322 8.3662 0.00000 323 8.4048 0.00000 324 8.4365 0.00000 325 8.4476 0.00000 326 8.4641 0.00000 327 8.4986 0.00000 328 8.5284 0.00000 329 8.5613 0.00000 330 8.5919 0.00000 331 8.6011 0.00000 332 8.6515 0.00000 333 8.6953 0.00000 334 8.7703 0.00000 335 8.7825 0.00000 336 8.8041 0.00000 337 8.8241 0.00000 338 8.8636 0.00000 339 8.8697 0.00000 340 8.9072 0.00000 341 8.9446 0.00000 342 8.9793 0.00000 343 8.9809 0.00000 344 9.0847 0.00000 345 9.0993 0.00000 346 9.1755 0.00000 347 9.1844 0.00000 348 9.2012 0.00000 349 9.2323 0.00000 350 9.2594 0.00000 351 9.3044 0.00000 352 9.3199 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.150 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.150 -2.159 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.727 -0.000 -0.000 -16.482 -0.000 -0.000 -0.000 -0.001 -0.000 -16.730 0.002 -0.000 -16.484 0.002 -0.002 -0.002 -0.000 0.002 -16.730 -0.000 0.002 -16.484 -0.000 -0.000 -16.482 -0.000 -0.000 -16.232 -0.000 -0.000 -0.000 -0.001 -0.000 -16.484 0.002 -0.000 -16.235 0.002 -0.002 -0.002 -0.000 0.002 -16.484 -0.000 0.002 -16.234 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.008 -0.031 0.000 0.008 0.031 0.000 0.000 0.001 -0.001 0.001 -0.006 0.222 0.000 0.050 0.026 0.000 -0.044 -0.009 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 3.433 0.000 0.000 -1.401 0.000 0.000 0.037 0.002 0.000 0.000 0.000 -0.008 0.050 0.000 3.231 0.042 0.000 -1.237 -0.027 0.000 0.000 0.026 -0.014 -0.003 -0.031 0.026 0.000 0.042 3.285 0.000 -0.027 -1.279 0.000 0.000 -0.022 -0.011 -0.006 0.000 0.000 -1.401 0.000 0.000 1.382 0.000 0.000 -0.029 -0.002 0.000 0.000 0.000 0.008 -0.044 0.000 -1.237 -0.027 0.000 1.252 0.012 0.000 0.000 -0.021 0.016 0.003 0.031 -0.009 0.000 -0.027 -1.279 0.000 0.012 1.283 0.000 0.000 0.017 0.009 0.008 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.026 -0.022 0.000 -0.021 0.017 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.011 0.000 0.016 0.009 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.003 -0.006 0.000 0.003 0.008 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3004265 Edisp (eV): -12.75936 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.69020 1163.69020 1163.69020 Ewald -5521.45930 -8410.05308 -7191.30782 0.00000 -0.00000 396.04422 Hartree 5752.40696 3851.80012 4366.55824 -0.00003 0.00003 260.58487 E(xc) -2510.25491 -2514.82918 -2510.87068 0.00015 0.00003 1.32919 Local -8529.06506 -3955.84549 -5454.98765 0.00183 -0.00005 -630.33736 n-local -688.66787 -697.67444 -687.97809 -0.01432 -0.00011 -2.04961 augment 157.71126 171.24416 155.23849 -0.00222 0.00021 -0.69778 Kinetic 10191.41522 10408.37102 10174.24848 0.06178 0.00205 -24.74035 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82696 -15.05718 -13.76316 -0.00000 0.00000 0.38479 ------------------------------------------------------------------------------------- Total 1.94954 1.64614 0.82802 0.00000 0.00000 0.51795 in kB 2.10502 1.77741 0.89406 0.00000 0.00000 0.55926 external pressure = 1.59 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1483.84 direct lattice vectors reciprocal lattice vectors 19.801408473 0.000000000 -0.164422275 0.050541143 -0.063003547 0.004779278 9.900704236 7.936061107 -0.082211137 0.000000000 0.126007094 0.000000000 -0.893603879 0.000000000 9.449913359 0.000879383 0.000000000 0.105904232 length of vectors 19.802091106 12.689041293 9.492069869 0.080911653 0.126007094 0.105907883 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.898E-07 0.488E+02 0.124E+03 -.360E-11 -.491E+02 0.725E+00 0.000E+00 0.244E+00 -.425E-02 0.207E-06 -.105E-02 0.125E+03 -.898E-07 -.488E+02 -.124E+03 0.179E-11 0.491E+02 -.725E+00 0.000E+00 -.244E+00 0.425E-02 -.207E-06 0.105E-02 -.135E+03 0.671E-05 0.642E+02 0.135E+03 0.513E-11 -.640E+02 0.321E+00 0.000E+00 -.151E+00 0.422E-02 -.723E-06 0.327E-02 0.135E+03 -.671E-05 -.642E+02 -.135E+03 -.463E-11 0.640E+02 -.321E+00 0.000E+00 0.151E+00 -.422E-02 0.723E-06 -.327E-02 -.354E+02 -.756E+02 -.618E+02 0.349E+02 0.750E+02 0.623E+02 0.414E+00 0.553E+00 -.387E+00 -.223E-02 0.544E-02 -.283E-02 0.354E+02 -.756E+02 0.618E+02 -.349E+02 0.750E+02 -.623E+02 -.414E+00 0.553E+00 0.387E+00 0.223E-02 0.543E-02 0.283E-02 0.354E+02 0.756E+02 0.618E+02 -.349E+02 -.750E+02 -.623E+02 -.414E+00 -.553E+00 0.387E+00 0.223E-02 -.544E-02 0.283E-02 -.354E+02 0.756E+02 -.618E+02 0.349E+02 -.750E+02 0.623E+02 0.414E+00 -.553E+00 -.387E+00 -.223E-02 -.543E-02 -.283E-02 -.677E-12 -.727E-14 -.219E-11 0.266E-11 0.162E-11 -.218E-11 0.631E-28 0.000E+00 -.101E-27 0.868E-12 0.853E-12 -.829E-12 0.527E-13 0.672E-13 0.156E-13 -.264E-13 0.915E-13 -.869E-13 -.410E-28 0.000E+00 0.000E+00 0.107E-11 -.337E-13 0.704E-12 -.572E-13 -.288E-13 -.443E-13 0.460E-13 -.109E-11 0.834E-13 0.202E-27 0.000E+00 0.000E+00 -.758E-12 0.344E-12 -.520E-12 -.446E-12 -.395E-12 0.182E-11 0.114E-11 0.124E-11 0.694E-12 0.252E-28 0.000E+00 0.808E-27 -.975E-12 -.118E-11 0.649E-12 -.102E+01 -.943E+00 0.862E-01 0.909E+00 0.103E+01 -.286E+00 0.820E-01 -.649E-01 0.172E+00 0.113E-03 0.964E-03 0.328E-03 0.102E+01 -.943E+00 -.862E-01 -.909E+00 0.103E+01 0.286E+00 -.820E-01 -.649E-01 -.172E+00 -.113E-03 0.964E-03 -.328E-03 0.102E+01 0.943E+00 -.862E-01 -.909E+00 -.103E+01 0.286E+00 -.820E-01 0.649E-01 -.172E+00 -.113E-03 -.964E-03 -.328E-03 -.102E+01 0.943E+00 0.862E-01 0.909E+00 -.103E+01 -.286E+00 0.820E-01 0.649E-01 0.172E+00 0.113E-03 -.964E-03 0.328E-03 -.484E+02 0.228E+01 -.537E+01 0.473E+02 -.388E+01 0.584E+01 0.108E+01 0.149E+01 -.453E+00 -.840E-04 0.268E-02 -.512E-03 0.484E+02 0.228E+01 0.537E+01 -.473E+02 -.388E+01 -.584E+01 -.108E+01 0.149E+01 0.453E+00 0.840E-04 0.268E-02 0.512E-03 0.484E+02 -.228E+01 0.537E+01 -.473E+02 0.388E+01 -.584E+01 -.108E+01 -.149E+01 0.453E+00 0.840E-04 -.268E-02 0.512E-03 -.484E+02 -.228E+01 -.537E+01 0.473E+02 0.388E+01 0.584E+01 0.108E+01 -.149E+01 -.453E+00 -.840E-04 -.268E-02 -.512E-03 0.539E+02 -.641E-01 0.945E+01 -.565E+02 0.169E+01 -.973E+01 0.261E+01 -.160E+01 0.294E+00 -.167E-02 0.758E-03 -.700E-03 -.539E+02 -.641E-01 -.945E+01 0.565E+02 0.169E+01 0.973E+01 -.261E+01 -.160E+01 -.294E+00 0.167E-02 0.758E-03 0.700E-03 -.539E+02 0.641E-01 -.945E+01 0.565E+02 -.169E+01 0.973E+01 -.261E+01 0.160E+01 -.294E+00 0.167E-02 -.758E-03 0.700E-03 0.539E+02 0.641E-01 0.945E+01 -.565E+02 -.169E+01 -.973E+01 0.261E+01 0.160E+01 0.294E+00 -.167E-02 -.758E-03 -.700E-03 0.416E+01 0.589E-05 -.471E+02 -.449E+01 0.107E-10 0.472E+02 0.306E+00 0.000E+00 -.164E+00 0.474E-02 -.404E-06 0.459E-02 -.416E+01 -.589E-05 0.471E+02 0.449E+01 -.999E-11 -.472E+02 -.306E+00 0.000E+00 0.164E+00 -.474E-02 0.404E-06 -.459E-02 0.328E+02 0.286E-05 0.643E+02 -.333E+02 0.120E-11 -.648E+02 0.608E+00 0.000E+00 0.531E+00 0.296E-02 -.388E-06 0.936E-03 -.328E+02 -.286E-05 -.643E+02 0.333E+02 -.137E-12 0.648E+02 -.608E+00 0.000E+00 -.531E+00 -.296E-02 0.388E-06 -.936E-03 0.196E+02 -.783E+02 0.297E+02 -.200E+02 0.784E+02 -.301E+02 0.381E+00 -.785E-01 0.346E+00 -.171E-02 0.108E-02 0.472E-03 -.196E+02 -.783E+02 -.297E+02 0.200E+02 0.784E+02 0.301E+02 -.381E+00 -.785E-01 -.346E+00 0.171E-02 0.108E-02 -.472E-03 -.196E+02 0.783E+02 -.297E+02 0.200E+02 -.784E+02 0.301E+02 -.381E+00 0.785E-01 -.346E+00 0.171E-02 -.108E-02 -.472E-03 0.196E+02 0.783E+02 0.297E+02 -.200E+02 -.784E+02 -.301E+02 0.381E+00 0.785E-01 0.346E+00 -.171E-02 -.108E-02 0.472E-03 0.192E+02 -.226E+03 0.966E+02 -.288E+02 0.262E+03 -.116E+03 0.970E+01 -.361E+02 0.194E+02 0.465E-03 0.185E-02 0.837E-03 -.192E+02 -.226E+03 -.966E+02 0.288E+02 0.262E+03 0.116E+03 -.970E+01 -.361E+02 -.194E+02 -.465E-03 0.185E-02 -.837E-03 -.192E+02 0.226E+03 -.966E+02 0.288E+02 -.262E+03 0.116E+03 -.970E+01 0.361E+02 -.194E+02 -.465E-03 -.185E-02 -.837E-03 0.192E+02 0.226E+03 0.966E+02 -.288E+02 -.262E+03 -.116E+03 0.970E+01 0.361E+02 0.194E+02 0.465E-03 -.185E-02 0.837E-03 0.107E+02 0.223E+03 0.110E+03 -.180E+02 -.260E+03 -.132E+03 0.727E+01 0.363E+02 0.222E+02 -.570E-03 -.512E-03 0.264E-04 -.107E+02 0.223E+03 -.110E+03 0.180E+02 -.260E+03 0.132E+03 -.727E+01 0.363E+02 -.222E+02 0.569E-03 -.512E-03 -.268E-04 -.107E+02 -.223E+03 -.110E+03 0.180E+02 0.260E+03 0.132E+03 -.727E+01 -.363E+02 -.222E+02 0.570E-03 0.512E-03 -.264E-04 0.107E+02 -.223E+03 0.110E+03 -.180E+02 0.260E+03 -.132E+03 0.727E+01 -.363E+02 0.222E+02 -.569E-03 0.512E-03 0.268E-04 0.435E+02 0.996E+01 -.226E+03 -.586E+02 -.113E+02 0.267E+03 0.152E+02 0.135E+01 -.410E+02 -.373E-03 0.350E-02 0.604E-03 -.435E+02 0.996E+01 0.226E+03 0.586E+02 -.113E+02 -.267E+03 -.152E+02 0.135E+01 0.410E+02 0.373E-03 0.350E-02 -.604E-03 -.435E+02 -.996E+01 0.226E+03 0.586E+02 0.113E+02 -.267E+03 -.152E+02 -.135E+01 0.410E+02 0.373E-03 -.350E-02 -.604E-03 0.435E+02 -.996E+01 -.226E+03 -.586E+02 0.113E+02 0.267E+03 0.152E+02 -.135E+01 -.410E+02 -.373E-03 -.350E-02 0.604E-03 -.724E+01 -.198E+03 0.106E+03 -.116E+01 0.233E+03 -.124E+03 0.845E+01 -.346E+02 0.178E+02 -.661E-03 0.290E-02 0.737E-03 0.724E+01 -.198E+03 -.106E+03 0.116E+01 0.233E+03 0.124E+03 -.845E+01 -.346E+02 -.178E+02 0.661E-03 0.290E-02 -.737E-03 0.724E+01 0.198E+03 -.106E+03 0.116E+01 -.233E+03 0.124E+03 -.845E+01 0.346E+02 -.178E+02 0.661E-03 -.290E-02 -.737E-03 -.724E+01 0.198E+03 0.106E+03 -.116E+01 -.233E+03 -.124E+03 0.845E+01 0.346E+02 0.178E+02 -.661E-03 -.290E-02 0.737E-03 0.890E+01 0.194E+03 0.108E+03 -.199E+02 -.226E+03 -.125E+03 0.111E+02 0.316E+02 0.169E+02 0.210E-02 0.554E-03 0.371E-03 -.890E+01 0.194E+03 -.108E+03 0.199E+02 -.226E+03 0.125E+03 -.111E+02 0.316E+02 -.169E+02 -.210E-02 0.554E-03 -.371E-03 -.890E+01 -.194E+03 -.108E+03 0.199E+02 0.226E+03 0.125E+03 -.111E+02 -.316E+02 -.169E+02 -.210E-02 -.554E-03 -.371E-03 0.890E+01 -.194E+03 0.108E+03 -.199E+02 0.226E+03 -.125E+03 0.111E+02 -.316E+02 0.169E+02 0.210E-02 -.554E-03 0.371E-03 0.225E+02 -.790E+01 -.223E+03 -.354E+02 0.872E+01 0.262E+03 0.130E+02 -.832E+00 -.394E+02 0.294E-02 0.579E-03 0.457E-03 -.225E+02 -.790E+01 0.223E+03 0.354E+02 0.872E+01 -.262E+03 -.130E+02 -.832E+00 0.394E+02 -.294E-02 0.579E-03 -.457E-03 -.225E+02 0.790E+01 0.223E+03 0.354E+02 -.872E+01 -.262E+03 -.130E+02 0.832E+00 0.394E+02 -.294E-02 -.579E-03 -.457E-03 0.225E+02 0.790E+01 -.223E+03 -.354E+02 -.872E+01 0.262E+03 0.130E+02 0.832E+00 -.394E+02 0.294E-02 -.579E-03 0.457E-03 -.242E+03 -.471E+02 -.189E+02 0.282E+03 0.532E+02 0.243E+02 -.404E+02 -.608E+01 -.542E+01 -.205E-02 0.164E-02 -.137E-02 0.242E+03 -.471E+02 0.189E+02 -.282E+03 0.532E+02 -.243E+02 0.404E+02 -.608E+01 0.542E+01 0.205E-02 0.164E-02 0.137E-02 0.242E+03 0.471E+02 0.189E+02 -.282E+03 -.532E+02 -.243E+02 0.404E+02 0.608E+01 0.542E+01 0.205E-02 -.164E-02 0.137E-02 -.242E+03 0.471E+02 -.189E+02 0.282E+03 -.532E+02 0.243E+02 -.404E+02 0.608E+01 -.542E+01 -.205E-02 -.164E-02 -.137E-02 -.277E+03 0.241E+02 -.147E+01 0.325E+03 -.267E+02 0.220E+01 -.473E+02 0.266E+01 -.736E+00 0.107E-02 0.408E-03 0.505E-03 0.277E+03 0.241E+02 0.147E+01 -.325E+03 -.267E+02 -.220E+01 0.473E+02 0.266E+01 0.736E+00 -.107E-02 0.408E-03 -.505E-03 0.277E+03 -.241E+02 0.147E+01 -.325E+03 0.267E+02 -.220E+01 0.473E+02 -.266E+01 0.736E+00 -.107E-02 -.408E-03 -.505E-03 -.277E+03 -.241E+02 -.147E+01 0.325E+03 0.267E+02 0.220E+01 -.473E+02 -.266E+01 -.736E+00 0.107E-02 -.408E-03 0.505E-03 -.147E+02 0.108E-04 -.114E+03 0.904E+00 0.243E-11 0.816E+02 0.137E+02 0.000E+00 0.320E+02 0.228E-02 -.143E-06 0.491E-02 0.147E+02 -.108E-04 0.114E+03 -.904E+00 -.198E-11 -.816E+02 -.137E+02 0.000E+00 -.320E+02 -.228E-02 0.143E-06 -.491E-02 -.152E+00 0.870E-05 -.100E+03 -.310E+01 -.176E-12 0.672E+02 0.313E+01 0.000E+00 0.332E+02 0.230E-02 0.693E-07 -.784E-03 0.152E+00 -.870E-05 0.100E+03 0.310E+01 -.241E-11 -.672E+02 -.313E+01 0.000E+00 -.332E+02 -.230E-02 -.693E-07 0.784E-03 0.251E+02 0.518E+02 -.283E+01 -.294E+02 -.195E+02 -.548E+01 0.425E+01 -.323E+02 0.831E+01 0.112E-02 0.208E-02 0.399E-03 -.251E+02 0.518E+02 0.283E+01 0.294E+02 -.195E+02 0.548E+01 -.425E+01 -.323E+02 -.831E+01 -.112E-02 0.208E-02 -.399E-03 -.251E+02 -.518E+02 0.283E+01 0.294E+02 0.195E+02 0.548E+01 -.425E+01 0.323E+02 -.831E+01 -.112E-02 -.208E-02 -.399E-03 0.251E+02 -.518E+02 -.283E+01 -.294E+02 0.195E+02 -.548E+01 0.425E+01 0.323E+02 0.831E+01 0.112E-02 -.208E-02 0.399E-03 0.216E+02 -.113E+03 0.130E+03 -.601E+02 0.109E+03 -.143E+03 0.384E+02 0.448E+01 0.126E+02 -.821E-04 0.308E-02 -.236E-02 -.216E+02 -.113E+03 -.130E+03 0.601E+02 0.109E+03 0.143E+03 -.384E+02 0.448E+01 -.126E+02 0.817E-04 0.308E-02 0.236E-02 -.216E+02 0.113E+03 -.130E+03 0.601E+02 -.109E+03 0.143E+03 -.384E+02 -.448E+01 -.126E+02 0.821E-04 -.308E-02 0.236E-02 0.216E+02 0.113E+03 0.130E+03 -.601E+02 -.109E+03 -.143E+03 0.384E+02 -.448E+01 0.126E+02 -.817E-04 -.308E-02 -.236E-02 0.219E+02 0.967E+02 0.110E+03 -.578E+02 -.832E+02 -.112E+03 0.359E+02 -.134E+02 0.111E+01 0.599E-02 0.120E-02 -.192E-02 -.219E+02 0.967E+02 -.110E+03 0.578E+02 -.832E+02 0.112E+03 -.359E+02 -.134E+02 -.111E+01 -.599E-02 0.120E-02 0.192E-02 -.219E+02 -.967E+02 -.110E+03 0.578E+02 0.832E+02 0.112E+03 -.359E+02 0.134E+02 -.111E+01 -.599E-02 -.120E-02 0.192E-02 0.219E+02 -.967E+02 0.110E+03 -.578E+02 0.832E+02 -.112E+03 0.359E+02 0.134E+02 0.111E+01 0.599E-02 -.120E-02 -.192E-02 -.214E+02 0.300E+02 -.266E+02 0.435E+02 -.822E+01 0.395E+02 -.220E+02 -.219E+02 -.129E+02 0.163E-02 0.132E-02 0.142E-02 0.214E+02 0.300E+02 0.266E+02 -.435E+02 -.822E+01 -.395E+02 0.220E+02 -.219E+02 0.129E+02 -.163E-02 0.132E-02 -.142E-02 0.214E+02 -.300E+02 0.266E+02 -.435E+02 0.822E+01 -.395E+02 0.220E+02 0.219E+02 0.129E+02 -.163E-02 -.132E-02 -.142E-02 -.214E+02 -.300E+02 -.266E+02 0.435E+02 0.822E+01 0.395E+02 -.220E+02 0.219E+02 -.129E+02 0.163E-02 -.132E-02 0.142E-02 0.354E+02 0.355E-05 -.508E+02 -.641E+02 0.320E-11 0.284E+02 0.286E+02 0.271E-19 0.225E+02 -.897E-03 0.173E-06 -.559E-02 -.354E+02 -.355E-05 0.508E+02 0.641E+02 -.451E-11 -.284E+02 -.286E+02 -.271E-19 -.225E+02 0.897E-03 -.173E-06 0.559E-02 -.732E+02 0.540E-05 -.344E+02 0.812E+02 0.166E-11 0.359E+02 -.788E+01 0.000E+00 -.139E+01 0.440E-03 -.691E-07 0.350E-03 0.732E+02 -.540E-05 0.344E+02 -.812E+02 -.159E-11 -.359E+02 0.788E+01 0.000E+00 0.139E+01 -.440E-03 0.691E-07 -.350E-03 0.309E+02 0.157E-05 -.923E+02 -.349E+02 0.178E-12 0.100E+03 0.400E+01 0.339E-20 -.754E+01 0.296E-03 0.335E-07 0.333E-03 -.309E+02 -.157E-05 0.923E+02 0.349E+02 -.529E-13 -.100E+03 -.400E+01 -.339E-20 0.754E+01 -.296E-03 -.335E-07 -.333E-03 -.522E+02 0.142E-06 -.395E+02 0.589E+02 0.231E-12 0.426E+02 -.669E+01 0.000E+00 -.306E+01 0.110E-03 -.618E-08 -.810E-04 0.522E+02 -.142E-06 0.395E+02 -.589E+02 -.627E-12 -.426E+02 0.669E+01 0.000E+00 0.306E+01 -.110E-03 0.618E-08 0.810E-04 0.496E+02 0.270E-05 -.855E+02 -.549E+02 -.303E-13 0.919E+02 0.537E+01 -.424E-21 -.643E+01 0.230E-03 0.438E-07 -.214E-03 -.496E+02 -.270E-05 0.855E+02 0.549E+02 -.331E-12 -.919E+02 -.537E+01 0.424E-21 0.643E+01 -.230E-03 -.438E-07 0.214E-03 -.337E+02 0.299E+02 -.479E+02 0.379E+02 -.320E+02 0.530E+02 -.421E+01 0.214E+01 -.513E+01 0.144E-03 0.675E-04 -.240E-03 0.337E+02 0.299E+02 0.479E+02 -.379E+02 -.320E+02 -.530E+02 0.421E+01 0.214E+01 0.513E+01 -.144E-03 0.675E-04 0.240E-03 0.337E+02 -.299E+02 0.479E+02 -.379E+02 0.320E+02 -.530E+02 0.421E+01 -.214E+01 0.513E+01 -.144E-03 -.675E-04 0.240E-03 -.337E+02 -.299E+02 -.479E+02 0.379E+02 0.320E+02 0.530E+02 -.421E+01 -.214E+01 -.513E+01 0.144E-03 -.675E-04 -.240E-03 0.417E+02 0.629E+02 0.226E+02 -.459E+02 -.687E+02 -.248E+02 0.424E+01 0.583E+01 0.227E+01 0.216E-03 0.875E-04 -.110E-03 -.417E+02 0.629E+02 -.226E+02 0.459E+02 -.687E+02 0.248E+02 -.424E+01 0.583E+01 -.227E+01 -.216E-03 0.876E-04 0.110E-03 -.417E+02 -.629E+02 -.226E+02 0.459E+02 0.687E+02 0.248E+02 -.424E+01 -.583E+01 -.227E+01 -.216E-03 -.875E-04 0.110E-03 0.417E+02 -.629E+02 0.226E+02 -.459E+02 0.687E+02 -.248E+02 0.424E+01 -.583E+01 0.227E+01 0.216E-03 -.876E-04 -.110E-03 -.589E+02 -.160E+02 0.523E+02 0.654E+02 0.152E+02 -.569E+02 -.653E+01 0.934E+00 0.464E+01 -.222E-03 0.471E-03 0.161E-03 0.589E+02 -.160E+02 -.523E+02 -.654E+02 0.152E+02 0.569E+02 0.653E+01 0.934E+00 -.464E+01 0.222E-03 0.471E-03 -.161E-03 0.589E+02 0.160E+02 -.523E+02 -.654E+02 -.152E+02 0.569E+02 0.653E+01 -.934E+00 -.464E+01 0.222E-03 -.471E-03 -.161E-03 -.589E+02 0.160E+02 0.523E+02 0.654E+02 -.152E+02 -.569E+02 -.653E+01 -.934E+00 0.464E+01 -.222E-03 -.471E-03 0.161E-03 -.312E+02 -.467E+02 -.253E+02 0.338E+02 0.503E+02 0.320E+02 -.254E+01 -.359E+01 -.668E+01 -.114E-03 0.389E-03 -.206E-05 0.312E+02 -.467E+02 0.253E+02 -.338E+02 0.503E+02 -.320E+02 0.254E+01 -.359E+01 0.668E+01 0.114E-03 0.389E-03 0.206E-05 0.312E+02 0.467E+02 0.253E+02 -.338E+02 -.503E+02 -.320E+02 0.254E+01 0.359E+01 0.668E+01 0.114E-03 -.389E-03 0.206E-05 -.312E+02 0.467E+02 -.253E+02 0.338E+02 -.503E+02 0.320E+02 -.254E+01 0.359E+01 -.668E+01 -.114E-03 -.389E-03 -.206E-05 -.482E+02 0.289E+02 0.670E+02 0.535E+02 -.298E+02 -.736E+02 -.514E+01 0.808E+00 0.660E+01 0.449E-03 -.190E-04 -.239E-03 0.482E+02 0.289E+02 -.670E+02 -.535E+02 -.298E+02 0.736E+02 0.514E+01 0.808E+00 -.660E+01 -.449E-03 -.189E-04 0.239E-03 0.482E+02 -.289E+02 -.670E+02 -.535E+02 0.298E+02 0.736E+02 0.514E+01 -.808E+00 -.660E+01 -.449E-03 0.190E-04 0.239E-03 -.482E+02 -.289E+02 0.670E+02 0.535E+02 0.298E+02 -.736E+02 -.514E+01 -.808E+00 0.660E+01 0.449E-03 0.189E-04 -.239E-03 -.328E+02 0.486E+02 -.219E+02 0.358E+02 -.526E+02 0.282E+02 -.294E+01 0.386E+01 -.626E+01 0.406E-03 -.149E-03 0.186E-04 0.328E+02 0.486E+02 0.219E+02 -.358E+02 -.526E+02 -.282E+02 0.294E+01 0.386E+01 0.626E+01 -.406E-03 -.149E-03 -.186E-04 0.328E+02 -.486E+02 0.219E+02 -.358E+02 0.526E+02 -.282E+02 0.294E+01 -.386E+01 0.626E+01 -.406E-03 0.149E-03 -.186E-04 -.328E+02 -.486E+02 -.219E+02 0.358E+02 0.526E+02 0.282E+02 -.294E+01 -.386E+01 -.626E+01 0.406E-03 0.149E-03 0.186E-04 -.264E+01 0.799E+02 -.869E+00 0.328E+01 -.875E+02 0.922E-01 -.670E+00 0.764E+01 0.792E+00 0.316E-03 -.306E-04 0.207E-03 0.264E+01 0.799E+02 0.869E+00 -.328E+01 -.875E+02 -.922E-01 0.670E+00 0.764E+01 -.792E+00 -.316E-03 -.305E-04 -.207E-03 0.264E+01 -.799E+02 0.869E+00 -.328E+01 0.875E+02 -.922E-01 0.670E+00 -.764E+01 -.792E+00 -.316E-03 0.306E-04 -.207E-03 -.264E+01 -.799E+02 -.869E+00 0.328E+01 0.875E+02 0.922E-01 -.670E+00 -.764E+01 0.792E+00 0.316E-03 0.305E-04 0.207E-03 0.461E+02 -.123E+02 0.205E+02 -.530E+02 0.142E+02 -.241E+02 0.689E+01 -.191E+01 0.361E+01 0.390E-03 0.167E-03 0.295E-03 -.461E+02 -.123E+02 -.205E+02 0.530E+02 0.142E+02 0.241E+02 -.689E+01 -.191E+01 -.361E+01 -.390E-03 0.167E-03 -.295E-03 -.461E+02 0.123E+02 -.205E+02 0.530E+02 -.142E+02 0.241E+02 -.689E+01 0.191E+01 -.361E+01 -.390E-03 -.167E-03 -.295E-03 0.461E+02 0.123E+02 0.205E+02 -.530E+02 -.142E+02 -.241E+02 0.689E+01 0.191E+01 0.361E+01 0.390E-03 -.167E-03 0.295E-03 -.596E+02 0.422E-05 0.150E+02 0.669E+02 -.166E-12 -.175E+02 -.716E+01 0.000E+00 0.245E+01 -.715E-03 0.189E-07 -.232E-03 0.596E+02 -.422E-05 -.150E+02 -.669E+02 0.745E-13 0.175E+02 0.716E+01 0.000E+00 -.245E+01 0.715E-03 -.189E-07 0.232E-03 0.120E+02 -.186E-06 -.786E+02 -.123E+02 0.148E-12 0.867E+02 0.310E+00 0.000E+00 -.808E+01 -.122E-03 0.541E-07 -.404E-03 -.120E+02 0.186E-06 0.786E+02 0.123E+02 -.289E-12 -.867E+02 -.310E+00 0.000E+00 0.808E+01 0.122E-03 -.541E-07 0.404E-03 ----------------------------------------------------------------------------------------------- -.966E-10 -.792E-10 -.413E-09 -.782E-13 -.243E-13 0.426E-13 -.799E-14 0.213E-13 -.888E-14 0.164E-10 -.108E-10 0.200E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45664 0.00000 3.94392 -0.009835 -0.000000 -0.041940 5.45117 0.00000 5.34157 0.009835 -0.000000 0.041940 2.90599 0.00000 8.62659 -0.002254 -0.000000 0.037798 16.00182 0.00000 0.65890 0.002254 -0.000000 -0.037798 22.93485 4.90007 7.77079 -0.011090 0.020136 -0.011120 15.77436 4.90007 1.35028 0.011090 0.020136 0.011120 5.87366 3.03599 1.43249 0.011090 -0.020136 0.011120 13.03415 3.03599 7.85300 -0.011090 -0.020136 -0.011120 9.45390 0.00000 4.64275 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.50355 3.96803 4.68385 -0.000000 -0.000000 -0.000000 14.40425 3.96803 4.60164 -0.000000 -0.000000 -0.000000 19.62647 4.00456 2.18600 -0.021495 0.009023 -0.025403 19.08274 4.00456 6.93507 0.021495 0.009023 0.025403 9.18204 3.93150 7.01728 0.021495 -0.009023 0.025403 9.72576 3.93150 2.26821 -0.021495 -0.009023 -0.025403 21.26459 5.24874 4.70740 -0.085436 -0.114867 0.036102 17.44462 5.24874 4.41367 0.085436 -0.114867 -0.036102 7.54392 2.68732 4.49588 0.085436 0.114867 -0.036102 11.36388 2.68732 4.78961 -0.085436 0.114867 0.036102 16.99106 2.73505 9.22714 0.014437 0.020411 -0.016258 21.71815 2.73505 -0.10607 -0.014437 0.020411 0.016258 11.81745 5.20101 -0.02386 -0.014437 -0.020411 0.016258 7.09035 5.20101 9.30935 0.014437 -0.020411 -0.016258 3.93531 0.00000 2.43690 -0.025647 -0.000000 0.010055 14.97250 0.00000 6.84859 0.025647 -0.000000 -0.010055 2.13818 0.00000 5.52551 0.021075 -0.000000 0.020650 16.76963 0.00000 3.75998 -0.021075 -0.000000 -0.020650 23.35986 6.15878 1.13558 -0.018114 -0.006866 -0.005384 15.34935 6.15878 7.98549 0.018114 -0.006866 0.005384 5.44865 1.77728 8.06770 0.018114 0.006866 0.005384 13.45916 1.77728 1.21779 -0.018114 0.006866 -0.005384 20.37021 3.87750 8.50657 -0.001325 -0.021706 -0.024539 18.33900 3.87750 0.61449 0.001325 -0.021706 0.024539 8.43830 4.05856 0.69671 0.001325 0.021706 0.024539 10.46951 4.05856 8.58879 -0.001325 0.021706 -0.024539 20.88758 4.13198 3.81129 -0.044027 -0.000698 0.025834 17.82163 4.13198 5.30978 0.044027 -0.000698 -0.025834 7.92093 3.80409 5.39199 0.044027 0.000698 -0.025834 10.98687 3.80409 3.89350 -0.044027 0.000698 0.025834 20.64845 5.07302 6.03576 0.028006 -0.000010 -0.041652 18.06076 5.07302 3.08531 -0.028006 -0.000010 0.041652 8.16006 2.86304 3.16752 -0.028006 0.000010 0.041652 10.74775 2.86304 6.11797 0.028006 0.000010 -0.041652 20.83158 6.54787 4.09547 0.003356 0.035637 -0.054167 17.87763 6.54787 5.02560 -0.003356 0.035637 0.054167 7.97693 1.38819 5.10781 -0.003356 -0.035637 0.054167 10.93088 1.38819 4.17768 0.003356 -0.035637 -0.054167 20.29046 1.45599 8.73661 -0.040592 -0.054394 0.019588 18.41875 1.45599 0.38445 0.040592 -0.054394 -0.019588 8.51805 6.48007 0.46667 0.040592 0.054394 -0.019588 10.38976 6.48007 8.81883 -0.040592 0.054394 0.019588 21.18458 2.91622 1.27050 -0.007025 -0.024100 0.083832 17.52463 2.91622 7.85057 0.007025 -0.024100 -0.083832 7.62393 5.01984 7.93278 0.007025 0.024100 -0.083832 11.28388 5.01984 1.35271 -0.007025 0.024100 0.083832 22.74659 5.31599 4.85185 0.072174 0.054418 -0.014316 15.96263 5.31599 4.26922 -0.072174 0.054418 0.014316 6.06192 2.62007 4.35143 -0.072174 -0.054418 0.014316 12.84588 2.62007 4.93406 0.072174 -0.054418 -0.014316 3.38320 2.65537 0.06684 0.081789 0.022975 0.028628 15.52460 2.65537 9.21865 -0.081789 0.022975 -0.028628 25.42530 5.28069 9.13644 -0.081789 -0.022975 -0.028628 13.28391 5.28069 -0.01537 0.081789 -0.022975 0.028628 0.82079 0.00000 1.89486 -0.145627 -0.000000 -0.119257 18.08701 0.00000 7.39063 0.145627 -0.000000 0.119257 9.97878 0.00000 6.61181 -0.129600 -0.000000 -0.050501 8.92902 0.00000 2.67368 0.129600 -0.000000 0.050501 3.57561 2.68582 6.00109 -0.080512 -0.078255 -0.028157 15.33219 2.68582 3.28440 0.080512 -0.078255 0.028157 25.23290 5.25024 3.20219 0.080512 0.078255 0.028157 13.47631 5.25024 5.91888 -0.080512 0.078255 -0.028157 20.35654 5.79716 1.43106 -0.034760 -0.049987 -0.079102 18.35267 5.79716 7.69001 0.034760 -0.049987 0.079102 8.45197 2.13890 7.77222 0.034760 0.049987 0.079102 10.45584 2.13890 1.51327 -0.034760 0.049987 -0.079102 19.70178 2.18591 6.15590 -0.043360 0.033939 -0.082459 19.00743 2.18591 2.96517 0.043360 0.033939 0.082459 9.10673 5.75016 3.04738 0.043360 -0.033939 0.082459 9.80108 5.75016 6.23811 -0.043360 -0.033939 -0.082459 3.60094 3.00167 3.11279 0.066926 -0.089869 0.029047 15.30686 3.00167 6.17270 -0.066926 -0.089869 -0.029047 25.20757 4.93439 6.09049 -0.066926 0.089869 -0.029047 13.50165 4.93439 3.03058 0.066926 0.089869 0.029047 12.20487 0.00000 7.94907 -0.122100 -0.000000 0.076061 6.70294 0.00000 1.33642 0.122100 -0.000000 -0.076061 1.78564 0.00000 2.07935 0.086742 -0.000000 0.014166 17.12217 0.00000 7.20614 -0.086742 -0.000000 -0.014166 0.37675 0.00000 2.75673 -0.013644 -0.000000 0.146625 18.53106 0.00000 6.52877 0.013644 -0.000000 -0.146625 10.88062 0.00000 7.03993 0.029773 -0.000000 0.010766 8.02718 0.00000 2.24556 -0.029773 -0.000000 -0.010766 9.35907 0.00000 7.36196 0.063879 -0.000000 -0.065721 9.54874 0.00000 1.92353 -0.063879 -0.000000 0.065721 4.17777 2.35203 6.73573 0.006022 0.032203 0.021148 14.73004 2.35203 2.54976 -0.006022 0.032203 -0.021148 24.63074 5.58403 2.46755 -0.006022 -0.032203 -0.021148 14.07847 5.58403 6.65352 0.006022 -0.032203 0.021148 3.03203 1.90443 5.71318 0.052414 0.062861 0.059038 15.87578 1.90443 3.57231 -0.052414 0.062861 -0.059038 25.77648 6.03163 3.49010 -0.052414 -0.062861 -0.059038 12.93273 6.03163 5.63097 0.052414 -0.062861 0.059038 21.16605 5.68533 0.88275 0.004190 -0.003762 0.012383 17.54316 5.68533 8.23832 -0.004190 -0.003762 -0.012383 7.64246 2.25073 8.32053 -0.004190 0.003762 -0.012383 11.26534 2.25073 0.96496 0.004190 0.003762 0.012383 20.68900 6.23470 2.24828 -0.011120 0.052472 0.107201 18.02021 6.23470 6.87278 0.011120 0.052472 -0.107201 8.11951 1.70136 6.95500 0.011120 -0.052472 -0.107201 10.78830 1.70136 2.33050 -0.011120 -0.052472 0.107201 20.31492 2.08840 5.40514 0.085789 0.020736 -0.014320 18.39429 2.08840 3.71593 -0.085789 0.020736 0.014320 8.49358 5.84766 3.79814 -0.085789 -0.020736 0.014320 10.41422 5.84766 5.48735 0.085789 -0.020736 -0.014320 20.09141 1.70288 6.92341 0.012040 -0.071154 0.022299 18.61781 1.70288 2.19766 -0.012040 -0.071154 -0.022299 8.71710 6.23318 2.27987 -0.012040 0.071154 -0.022299 10.19070 6.23318 7.00562 0.012040 0.071154 0.022299 3.67930 2.02000 3.00582 -0.006526 0.048929 0.026945 15.22850 2.02000 6.27967 0.006526 0.048929 -0.026945 25.12921 5.91606 6.19746 0.006526 -0.048929 -0.026945 13.58001 5.91606 2.92361 -0.006526 -0.048929 0.026945 22.55255 3.22385 2.50081 -0.028366 0.005554 -0.012886 16.15667 3.22385 6.62026 0.028366 0.005554 0.012886 6.25596 4.71221 6.70247 0.028366 -0.005554 0.012886 12.65184 4.71221 2.58302 -0.028366 -0.005554 -0.012886 13.14919 0.00000 7.65498 0.131781 -0.000000 -0.044100 5.75861 0.00000 1.63051 -0.131781 -0.000000 0.044100 12.19174 0.00000 8.93164 0.001851 -0.000000 -0.041585 6.71607 0.00000 0.35385 -0.001851 -0.000000 0.041585 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0490777977 eV energy without entropy= -689.0490777977 energy(sigma->0) = -689.04907780 d Force = 0.8179324E-03[ 0.211E-03, 0.142E-02] d Energy = 0.6815163E-03 0.136E-03 d Force =-0.3560842E+00[-0.358E+00,-0.354E+00] d Ewald = 0.7042947E+00-0.106E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2108013E-02 (-0.2135760E-01) number of electron 560.0000012 magnetization augmentation part 35.1289059 magnetization free energy = -0.676291821366E+03 energy without entropy= -0.676291821366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4396412E-03 (-0.5085702E-03) number of electron 560.0000012 magnetization augmentation part 35.1288700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8950 0.8950 free energy = -0.676292261007E+03 energy without entropy= -0.676292261007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1895719E-04 (-0.9299295E-05) number of electron 560.0000012 magnetization augmentation part 35.1287776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3097 1.0881 1.5314 free energy = -0.676292242050E+03 energy without entropy= -0.676292242050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2469649E-05 (-0.6020289E-05) number of electron 560.0000012 magnetization augmentation part 35.1287776 magnetization free energy = -0.676292239581E+03 energy without entropy= -0.676292239581E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2687 2 -35.2687 3 -34.9551 4 -34.9551 5 -34.8142 6 -34.8142 7 -34.8142 8 -34.8142 9 -38.8260 10 -38.9787 11 -38.8095 12 -38.8095 13 -38.8296 14 -38.8296 15 -38.8296 16 -38.8296 17 -94.9653 18 -94.9653 19 -94.9653 20 -94.9653 21 -94.7282 22 -94.7282 23 -94.7282 24 -94.7282 25 -93.7298 26 -93.7298 27 -93.2074 28 -93.2074 29 -93.0366 30 -93.0366 31 -93.0366 32 -93.0366 33 -74.3067 34 -74.3067 35 -74.3067 36 -74.3067 37 -74.4761 38 -74.4761 39 -74.4761 40 -74.4761 41 -74.4487 42 -74.4487 43 -74.4487 44 -74.4487 45 -74.6365 46 -74.6365 47 -74.6365 48 -74.6365 49 -74.4974 50 -74.4974 51 -74.4974 52 -74.4974 53 -74.3772 54 -74.3772 55 -74.3772 56 -74.3772 57 -74.5672 58 -74.5672 59 -74.5672 60 -74.5672 61 -74.0627 62 -74.0627 63 -74.0627 64 -74.0627 65 -74.9556 66 -74.9556 67 -74.5326 68 -74.5326 69 -74.8911 70 -74.8911 71 -74.8911 72 -74.8911 73 -74.8318 74 -74.8318 75 -74.8318 76 -74.8318 77 -75.1022 78 -75.1022 79 -75.1022 80 -75.1022 81 -74.9392 82 -74.9392 83 -74.9392 84 -74.9392 85 -74.8199 86 -74.8199 87 -38.4730 88 -38.4730 89 -38.8608 90 -38.8608 91 -37.7078 92 -37.7078 93 -38.6149 94 -38.6149 95 -38.0261 96 -38.0261 97 -38.0261 98 -38.0261 99 -38.3375 100 -38.3375 101 -38.3375 102 -38.3375 103 -38.2997 104 -38.2996 105 -38.2997 106 -38.2996 107 -38.4446 108 -38.4446 109 -38.4446 110 -38.4446 111 -38.8543 112 -38.8543 113 -38.8543 114 -38.8543 115 -38.5335 116 -38.5334 117 -38.5335 118 -38.5334 119 -38.4357 120 -38.4356 121 -38.4357 122 -38.4356 123 -38.2782 124 -38.2783 125 -38.2782 126 -38.2783 127 -38.3730 128 -38.3730 129 -38.4438 130 -38.4438 E-fermi : -0.0163 XC(G=0): -8.6844 alpha+bet : -7.9397 Fermi energy: -0.0162647188 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9932 2.00000 2 -27.9932 2.00000 3 -27.6946 2.00000 4 -27.6945 2.00000 5 -27.5512 2.00000 6 -27.5511 2.00000 7 -27.5438 2.00000 8 -27.5437 2.00000 9 -23.4341 2.00000 10 -23.4236 2.00000 11 -23.3726 2.00000 12 -23.3683 2.00000 13 -23.1786 2.00000 14 -23.1733 2.00000 15 -23.1139 2.00000 16 -23.1093 2.00000 17 -19.8933 2.00000 18 -19.8542 2.00000 19 -19.8374 2.00000 20 -19.7998 2.00000 21 -19.7411 2.00000 22 -19.7127 2.00000 23 -19.7080 2.00000 24 -19.7071 2.00000 25 -19.6365 2.00000 26 -19.6287 2.00000 27 -19.6266 2.00000 28 -19.6104 2.00000 29 -19.6097 2.00000 30 -19.6022 2.00000 31 -19.5586 2.00000 32 -19.5549 2.00000 33 -19.4930 2.00000 34 -19.4902 2.00000 35 -19.4552 2.00000 36 -19.4483 2.00000 37 -19.2638 2.00000 38 -19.2191 2.00000 39 -19.1891 2.00000 40 -19.1769 2.00000 41 -19.1723 2.00000 42 -19.1688 2.00000 43 -19.1676 2.00000 44 -19.1535 2.00000 45 -19.1388 2.00000 46 -19.1227 2.00000 47 -19.1093 2.00000 48 -19.0605 2.00000 49 -19.0457 2.00000 50 -19.0331 2.00000 51 -19.0137 2.00000 52 -18.9872 2.00000 53 -18.9817 2.00000 54 -18.9712 2.00000 55 -18.9158 2.00000 56 -18.9097 2.00000 57 -18.8994 2.00000 58 -18.8945 2.00000 59 -18.8707 2.00000 60 -18.8467 2.00000 61 -18.8083 2.00000 62 -18.7816 2.00000 63 -13.4044 2.00000 64 -13.4028 2.00000 65 -12.8288 2.00000 66 -12.8222 2.00000 67 -12.7778 2.00000 68 -12.7744 2.00000 69 -12.6695 2.00000 70 -12.6656 2.00000 71 -11.5112 2.00000 72 -11.5110 2.00000 73 -11.5007 2.00000 74 -11.4988 2.00000 75 -11.4636 2.00000 76 -11.4635 2.00000 77 -11.2283 2.00000 78 -11.2269 2.00000 79 -11.2010 2.00000 80 -11.1962 2.00000 81 -11.1879 2.00000 82 -11.1876 2.00000 83 -11.1397 2.00000 84 -11.1306 2.00000 85 -11.1039 2.00000 86 -11.0974 2.00000 87 -11.0716 2.00000 88 -11.0678 2.00000 89 -11.0484 2.00000 90 -11.0430 2.00000 91 -11.0426 2.00000 92 -11.0390 2.00000 93 -11.0253 2.00000 94 -11.0244 2.00000 95 -9.4409 2.00000 96 -9.2674 2.00000 97 -9.2526 2.00000 98 -9.1093 2.00000 99 -9.0639 2.00000 100 -8.8681 2.00000 101 -8.8509 2.00000 102 -8.6949 2.00000 103 -7.9833 2.00000 104 -7.8198 2.00000 105 -7.7992 2.00000 106 -7.6704 2.00000 107 -7.6678 2.00000 108 -7.6276 2.00000 109 -7.5905 2.00000 110 -7.5870 2.00000 111 -7.5285 2.00000 112 -7.5007 2.00000 113 -7.4862 2.00000 114 -7.4518 2.00000 115 -7.4020 2.00000 116 -7.3984 2.00000 117 -7.3804 2.00000 118 -7.3418 2.00000 119 -7.3125 2.00000 120 -7.3082 2.00000 121 -7.2943 2.00000 122 -7.2725 2.00000 123 -7.1798 2.00000 124 -7.0579 2.00000 125 -7.0164 2.00000 126 -6.9761 2.00000 127 -6.9542 2.00000 128 -6.8619 2.00000 129 -6.7739 2.00000 130 -6.7616 2.00000 131 -6.6435 2.00000 132 -6.6425 2.00000 133 -6.6306 2.00000 134 -6.5884 2.00000 135 -6.5700 2.00000 136 -6.4603 2.00000 137 -6.3887 2.00000 138 -6.3799 2.00000 139 -6.3304 2.00000 140 -6.2414 2.00000 141 -6.2382 2.00000 142 -6.2168 2.00000 143 -6.0867 2.00000 144 -6.0772 2.00000 145 -5.9724 2.00000 146 -5.9642 2.00000 147 -5.7697 2.00000 148 -5.7289 2.00000 149 -5.3001 2.00000 150 -5.2678 2.00000 151 -5.0743 2.00000 152 -5.0363 2.00000 153 -4.8978 2.00000 154 -4.8846 2.00000 155 -4.8419 2.00000 156 -4.7922 2.00000 157 -4.7569 2.00000 158 -4.6314 2.00000 159 -4.5225 2.00000 160 -4.5197 2.00000 161 -4.5135 2.00000 162 -4.4419 2.00000 163 -4.3922 2.00000 164 -4.3478 2.00000 165 -4.3346 2.00000 166 -4.2794 2.00000 167 -4.1707 2.00000 168 -4.1604 2.00000 169 -3.7552 2.00000 170 -3.7417 2.00000 171 -3.7261 2.00000 172 -3.6457 2.00000 173 -3.6239 2.00000 174 -3.6017 2.00000 175 -3.5285 2.00000 176 -3.5027 2.00000 177 -3.4652 2.00000 178 -3.4296 2.00000 179 -3.4030 2.00000 180 -3.3230 2.00000 181 -3.2826 2.00000 182 -3.2724 2.00000 183 -3.2705 2.00000 184 -3.2495 2.00000 185 -3.1885 2.00000 186 -3.1823 2.00000 187 -3.1567 2.00000 188 -3.1332 2.00000 189 -3.1247 2.00000 190 -3.0930 2.00000 191 -3.0367 2.00000 192 -2.9952 2.00000 193 -2.9610 2.00000 194 -2.9281 2.00000 195 -2.9167 2.00000 196 -2.8634 2.00000 197 -2.8371 2.00000 198 -2.8352 2.00000 199 -2.8224 2.00000 200 -2.7718 2.00000 201 -2.7653 2.00000 202 -2.6750 2.00000 203 -2.6196 2.00000 204 -2.6120 2.00000 205 -2.5715 2.00000 206 -2.5599 2.00000 207 -2.5410 2.00000 208 -2.5070 2.00000 209 -2.4119 2.00000 210 -2.3990 2.00000 211 -2.2865 2.00000 212 -2.2535 2.00000 213 -2.2235 2.00000 214 -2.2179 2.00000 215 -2.1677 2.00000 216 -2.1520 2.00000 217 -2.1456 2.00000 218 -2.1072 2.00000 219 -2.0591 2.00000 220 -2.0064 2.00000 221 -1.9511 2.00000 222 -1.9293 2.00000 223 -1.9072 2.00000 224 -1.8191 2.00000 225 -1.7462 2.00000 226 -1.7412 2.00000 227 -1.7145 2.00000 228 -1.6770 2.00000 229 -1.5628 2.00000 230 -1.5556 2.00000 231 -1.5191 2.00000 232 -1.5058 2.00000 233 -1.4804 2.00000 234 -1.4798 2.00000 235 -1.3554 2.00000 236 -1.3291 2.00000 237 -1.2731 2.00000 238 -1.2434 2.00000 239 -1.1925 2.00000 240 -1.1865 2.00000 241 -1.1822 2.00000 242 -1.1594 2.00000 243 -1.1451 2.00000 244 -1.1367 2.00000 245 -1.1212 2.00000 246 -1.0817 2.00000 247 -1.0681 2.00000 248 -1.0375 2.00000 249 -1.0338 2.00000 250 -1.0303 2.00000 251 -1.0035 2.00000 252 -0.9806 2.00000 253 -0.9399 2.00000 254 -0.9383 2.00000 255 -0.9340 2.00000 256 -0.9227 2.00000 257 -0.9046 2.00000 258 -0.8860 2.00000 259 -0.8758 2.00000 260 -0.8685 2.00000 261 -0.8506 2.00000 262 -0.8276 2.00000 263 -0.8054 2.00000 264 -0.8020 2.00000 265 -0.7726 2.00000 266 -0.7693 2.00000 267 -0.7436 2.00000 268 -0.7255 2.00000 269 -0.7138 2.00000 270 -0.7119 2.00000 271 -0.6559 2.00000 272 -0.6290 2.00000 273 -0.6248 2.00000 274 -0.6224 2.00000 275 -0.5786 2.00000 276 -0.5663 2.00000 277 -0.5624 2.00000 278 -0.5325 2.00000 279 -0.2973 2.00000 280 -0.2923 2.00000 281 4.6988 0.00000 282 5.8344 0.00000 283 6.0617 0.00000 284 6.3540 0.00000 285 6.4923 0.00000 286 6.6365 0.00000 287 6.7006 0.00000 288 6.7243 0.00000 289 6.8805 0.00000 290 6.9735 0.00000 291 7.0787 0.00000 292 7.1196 0.00000 293 7.1518 0.00000 294 7.2601 0.00000 295 7.2935 0.00000 296 7.3344 0.00000 297 7.3746 0.00000 298 7.4971 0.00000 299 7.5585 0.00000 300 7.6513 0.00000 301 7.6824 0.00000 302 7.7036 0.00000 303 7.7372 0.00000 304 7.7924 0.00000 305 7.8163 0.00000 306 7.8781 0.00000 307 7.8982 0.00000 308 7.9243 0.00000 309 7.9629 0.00000 310 8.0291 0.00000 311 8.0527 0.00000 312 8.0999 0.00000 313 8.1067 0.00000 314 8.1362 0.00000 315 8.1635 0.00000 316 8.1702 0.00000 317 8.1999 0.00000 318 8.2114 0.00000 319 8.2393 0.00000 320 8.2699 0.00000 321 8.2818 0.00000 322 8.3509 0.00000 323 8.3536 0.00000 324 8.4464 0.00000 325 8.4584 0.00000 326 8.4669 0.00000 327 8.5141 0.00000 328 8.5623 0.00000 329 8.6013 0.00000 330 8.6643 0.00000 331 8.6650 0.00000 332 8.6699 0.00000 333 8.6819 0.00000 334 8.7391 0.00000 335 8.7515 0.00000 336 8.7857 0.00000 337 8.8261 0.00000 338 8.8582 0.00000 339 8.9091 0.00000 340 8.9213 0.00000 341 8.9366 0.00000 342 8.9881 0.00000 343 9.0053 0.00000 344 9.0321 0.00000 345 9.0360 0.00000 346 9.0804 0.00000 347 9.1244 0.00000 348 9.1475 0.00000 349 9.1661 0.00000 350 9.2030 0.00000 351 9.2342 0.00000 352 9.3102 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9932 2.00000 2 -27.9932 2.00000 3 -27.6945 2.00000 4 -27.6945 2.00000 5 -27.5511 2.00000 6 -27.5511 2.00000 7 -27.5438 2.00000 8 -27.5438 2.00000 9 -23.4333 2.00000 10 -23.4244 2.00000 11 -23.3734 2.00000 12 -23.3675 2.00000 13 -23.1791 2.00000 14 -23.1728 2.00000 15 -23.1133 2.00000 16 -23.1099 2.00000 17 -19.8931 2.00000 18 -19.8531 2.00000 19 -19.8377 2.00000 20 -19.8022 2.00000 21 -19.7345 2.00000 22 -19.7188 2.00000 23 -19.7088 2.00000 24 -19.7032 2.00000 25 -19.6383 2.00000 26 -19.6343 2.00000 27 -19.6278 2.00000 28 -19.6146 2.00000 29 -19.6085 2.00000 30 -19.5925 2.00000 31 -19.5600 2.00000 32 -19.5539 2.00000 33 -19.4918 2.00000 34 -19.4916 2.00000 35 -19.4517 2.00000 36 -19.4514 2.00000 37 -19.2617 2.00000 38 -19.2212 2.00000 39 -19.1890 2.00000 40 -19.1810 2.00000 41 -19.1731 2.00000 42 -19.1708 2.00000 43 -19.1703 2.00000 44 -19.1511 2.00000 45 -19.1412 2.00000 46 -19.1194 2.00000 47 -19.0979 2.00000 48 -19.0570 2.00000 49 -19.0539 2.00000 50 -19.0307 2.00000 51 -19.0169 2.00000 52 -18.9878 2.00000 53 -18.9817 2.00000 54 -18.9711 2.00000 55 -18.9167 2.00000 56 -18.9087 2.00000 57 -18.8984 2.00000 58 -18.8952 2.00000 59 -18.8707 2.00000 60 -18.8466 2.00000 61 -18.8081 2.00000 62 -18.7819 2.00000 63 -13.4036 2.00000 64 -13.4036 2.00000 65 -12.8260 2.00000 66 -12.8252 2.00000 67 -12.7764 2.00000 68 -12.7756 2.00000 69 -12.6676 2.00000 70 -12.6672 2.00000 71 -11.5114 2.00000 72 -11.5110 2.00000 73 -11.5001 2.00000 74 -11.4993 2.00000 75 -11.4636 2.00000 76 -11.4634 2.00000 77 -11.2277 2.00000 78 -11.2275 2.00000 79 -11.1998 2.00000 80 -11.1993 2.00000 81 -11.1875 2.00000 82 -11.1869 2.00000 83 -11.1354 2.00000 84 -11.1353 2.00000 85 -11.1004 2.00000 86 -11.1004 2.00000 87 -11.0696 2.00000 88 -11.0696 2.00000 89 -11.0467 2.00000 90 -11.0464 2.00000 91 -11.0402 2.00000 92 -11.0400 2.00000 93 -11.0249 2.00000 94 -11.0249 2.00000 95 -9.4276 2.00000 96 -9.3096 2.00000 97 -9.2308 2.00000 98 -9.1136 2.00000 99 -9.0226 2.00000 100 -8.9332 2.00000 101 -8.8004 2.00000 102 -8.7122 2.00000 103 -7.9700 2.00000 104 -7.8509 2.00000 105 -7.8002 2.00000 106 -7.6694 2.00000 107 -7.6440 2.00000 108 -7.6234 2.00000 109 -7.5894 2.00000 110 -7.5878 2.00000 111 -7.5408 2.00000 112 -7.5205 2.00000 113 -7.4336 2.00000 114 -7.4253 2.00000 115 -7.4212 2.00000 116 -7.4067 2.00000 117 -7.3747 2.00000 118 -7.3698 2.00000 119 -7.3136 2.00000 120 -7.3131 2.00000 121 -7.2820 2.00000 122 -7.2687 2.00000 123 -7.1523 2.00000 124 -7.0707 2.00000 125 -7.0176 2.00000 126 -7.0048 2.00000 127 -6.9632 2.00000 128 -6.9187 2.00000 129 -6.7353 2.00000 130 -6.7238 2.00000 131 -6.6891 2.00000 132 -6.6408 2.00000 133 -6.6013 2.00000 134 -6.5922 2.00000 135 -6.5331 2.00000 136 -6.4566 2.00000 137 -6.4255 2.00000 138 -6.3970 2.00000 139 -6.3054 2.00000 140 -6.2503 2.00000 141 -6.2293 2.00000 142 -6.2267 2.00000 143 -6.0816 2.00000 144 -6.0799 2.00000 145 -5.9725 2.00000 146 -5.9616 2.00000 147 -5.7588 2.00000 148 -5.7396 2.00000 149 -5.2897 2.00000 150 -5.2768 2.00000 151 -5.0928 2.00000 152 -5.0318 2.00000 153 -4.9033 2.00000 154 -4.8638 2.00000 155 -4.8447 2.00000 156 -4.7737 2.00000 157 -4.7214 2.00000 158 -4.6863 2.00000 159 -4.5416 2.00000 160 -4.5212 2.00000 161 -4.4498 2.00000 162 -4.4402 2.00000 163 -4.3872 2.00000 164 -4.3854 2.00000 165 -4.3154 2.00000 166 -4.3100 2.00000 167 -4.1791 2.00000 168 -4.1587 2.00000 169 -3.7656 2.00000 170 -3.7586 2.00000 171 -3.7023 2.00000 172 -3.6473 2.00000 173 -3.6281 2.00000 174 -3.5692 2.00000 175 -3.5610 2.00000 176 -3.5014 2.00000 177 -3.4754 2.00000 178 -3.4461 2.00000 179 -3.3752 2.00000 180 -3.3535 2.00000 181 -3.2865 2.00000 182 -3.2677 2.00000 183 -3.2525 2.00000 184 -3.2259 2.00000 185 -3.1861 2.00000 186 -3.1715 2.00000 187 -3.1644 2.00000 188 -3.1428 2.00000 189 -3.1194 2.00000 190 -3.0916 2.00000 191 -3.0453 2.00000 192 -2.9666 2.00000 193 -2.9651 2.00000 194 -2.9196 2.00000 195 -2.9157 2.00000 196 -2.8929 2.00000 197 -2.8747 2.00000 198 -2.8546 2.00000 199 -2.8042 2.00000 200 -2.7631 2.00000 201 -2.7022 2.00000 202 -2.6984 2.00000 203 -2.6196 2.00000 204 -2.6010 2.00000 205 -2.5732 2.00000 206 -2.5652 2.00000 207 -2.5237 2.00000 208 -2.5114 2.00000 209 -2.4251 2.00000 210 -2.3940 2.00000 211 -2.2761 2.00000 212 -2.2745 2.00000 213 -2.2045 2.00000 214 -2.1979 2.00000 215 -2.1796 2.00000 216 -2.1546 2.00000 217 -2.1440 2.00000 218 -2.1066 2.00000 219 -2.0821 2.00000 220 -2.0374 2.00000 221 -1.9304 2.00000 222 -1.9161 2.00000 223 -1.8948 2.00000 224 -1.8287 2.00000 225 -1.7483 2.00000 226 -1.7477 2.00000 227 -1.7092 2.00000 228 -1.6967 2.00000 229 -1.5547 2.00000 230 -1.5544 2.00000 231 -1.5146 2.00000 232 -1.5088 2.00000 233 -1.4894 2.00000 234 -1.4465 2.00000 235 -1.3496 2.00000 236 -1.3476 2.00000 237 -1.2761 2.00000 238 -1.2279 2.00000 239 -1.1981 2.00000 240 -1.1845 2.00000 241 -1.1821 2.00000 242 -1.1519 2.00000 243 -1.1474 2.00000 244 -1.1260 2.00000 245 -1.1171 2.00000 246 -1.0881 2.00000 247 -1.0851 2.00000 248 -1.0720 2.00000 249 -1.0133 2.00000 250 -1.0095 2.00000 251 -1.0004 2.00000 252 -0.9897 2.00000 253 -0.9671 2.00000 254 -0.9611 2.00000 255 -0.9203 2.00000 256 -0.9185 2.00000 257 -0.9030 2.00000 258 -0.8856 2.00000 259 -0.8801 2.00000 260 -0.8529 2.00000 261 -0.8455 2.00000 262 -0.8213 2.00000 263 -0.7905 2.00000 264 -0.7882 2.00000 265 -0.7812 2.00000 266 -0.7701 2.00000 267 -0.7552 2.00000 268 -0.7341 2.00000 269 -0.7147 2.00000 270 -0.7128 2.00000 271 -0.6872 2.00000 272 -0.6355 2.00000 273 -0.6340 2.00000 274 -0.6129 2.00000 275 -0.5710 2.00000 276 -0.5573 2.00000 277 -0.5547 2.00000 278 -0.5220 2.00000 279 -0.3053 2.00000 280 -0.2993 2.00000 281 5.0723 0.00000 282 5.2042 0.00000 283 6.1468 0.00000 284 6.2449 0.00000 285 6.5128 0.00000 286 6.6963 0.00000 287 6.7182 0.00000 288 6.7439 0.00000 289 6.9398 0.00000 290 7.0016 0.00000 291 7.1646 0.00000 292 7.2131 0.00000 293 7.2956 0.00000 294 7.3077 0.00000 295 7.3289 0.00000 296 7.3367 0.00000 297 7.4018 0.00000 298 7.5352 0.00000 299 7.5694 0.00000 300 7.6168 0.00000 301 7.6500 0.00000 302 7.6678 0.00000 303 7.7270 0.00000 304 7.7657 0.00000 305 7.7882 0.00000 306 7.8425 0.00000 307 7.9162 0.00000 308 7.9296 0.00000 309 7.9315 0.00000 310 7.9717 0.00000 311 7.9887 0.00000 312 8.0358 0.00000 313 8.0686 0.00000 314 8.1009 0.00000 315 8.1401 0.00000 316 8.1605 0.00000 317 8.1747 0.00000 318 8.2191 0.00000 319 8.2609 0.00000 320 8.2672 0.00000 321 8.3398 0.00000 322 8.3849 0.00000 323 8.3925 0.00000 324 8.4492 0.00000 325 8.4642 0.00000 326 8.5116 0.00000 327 8.5235 0.00000 328 8.5259 0.00000 329 8.5710 0.00000 330 8.5753 0.00000 331 8.6045 0.00000 332 8.6522 0.00000 333 8.6736 0.00000 334 8.7071 0.00000 335 8.7268 0.00000 336 8.7681 0.00000 337 8.8118 0.00000 338 8.8757 0.00000 339 8.9037 0.00000 340 8.9087 0.00000 341 8.9712 0.00000 342 8.9782 0.00000 343 9.0058 0.00000 344 9.0355 0.00000 345 9.0401 0.00000 346 9.0826 0.00000 347 9.1303 0.00000 348 9.1795 0.00000 349 9.1995 0.00000 350 9.2049 0.00000 351 9.2475 0.00000 352 9.2496 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9932 2.00000 2 -27.9932 2.00000 3 -27.6946 2.00000 4 -27.6945 2.00000 5 -27.5512 2.00000 6 -27.5511 2.00000 7 -27.5438 2.00000 8 -27.5437 2.00000 9 -23.4325 2.00000 10 -23.4252 2.00000 11 -23.3744 2.00000 12 -23.3666 2.00000 13 -23.1796 2.00000 14 -23.1722 2.00000 15 -23.1127 2.00000 16 -23.1105 2.00000 17 -19.8936 2.00000 18 -19.8540 2.00000 19 -19.8373 2.00000 20 -19.7996 2.00000 21 -19.7256 2.00000 22 -19.7191 2.00000 23 -19.7179 2.00000 24 -19.7068 2.00000 25 -19.6409 2.00000 26 -19.6354 2.00000 27 -19.6248 2.00000 28 -19.6130 2.00000 29 -19.6009 2.00000 30 -19.6007 2.00000 31 -19.5598 2.00000 32 -19.5528 2.00000 33 -19.4937 2.00000 34 -19.4898 2.00000 35 -19.4522 2.00000 36 -19.4511 2.00000 37 -19.2592 2.00000 38 -19.2228 2.00000 39 -19.1908 2.00000 40 -19.1817 2.00000 41 -19.1793 2.00000 42 -19.1774 2.00000 43 -19.1643 2.00000 44 -19.1496 2.00000 45 -19.1431 2.00000 46 -19.1101 2.00000 47 -19.0913 2.00000 48 -19.0614 2.00000 49 -19.0542 2.00000 50 -19.0341 2.00000 51 -19.0177 2.00000 52 -18.9876 2.00000 53 -18.9807 2.00000 54 -18.9721 2.00000 55 -18.9173 2.00000 56 -18.9078 2.00000 57 -18.8980 2.00000 58 -18.8956 2.00000 59 -18.8706 2.00000 60 -18.8464 2.00000 61 -18.8081 2.00000 62 -18.7821 2.00000 63 -13.4044 2.00000 64 -13.4028 2.00000 65 -12.8290 2.00000 66 -12.8222 2.00000 67 -12.7771 2.00000 68 -12.7747 2.00000 69 -12.6697 2.00000 70 -12.6651 2.00000 71 -11.5118 2.00000 72 -11.5108 2.00000 73 -11.4999 2.00000 74 -11.4995 2.00000 75 -11.4636 2.00000 76 -11.4634 2.00000 77 -11.2282 2.00000 78 -11.2270 2.00000 79 -11.2006 2.00000 80 -11.1972 2.00000 81 -11.1886 2.00000 82 -11.1874 2.00000 83 -11.1402 2.00000 84 -11.1299 2.00000 85 -11.1033 2.00000 86 -11.0986 2.00000 87 -11.0720 2.00000 88 -11.0674 2.00000 89 -11.0487 2.00000 90 -11.0426 2.00000 91 -11.0422 2.00000 92 -11.0396 2.00000 93 -11.0252 2.00000 94 -11.0246 2.00000 95 -9.4452 2.00000 96 -9.2560 2.00000 97 -9.2378 2.00000 98 -9.0863 2.00000 99 -9.0841 2.00000 100 -8.9031 2.00000 101 -8.8842 2.00000 102 -8.6470 2.00000 103 -7.9754 2.00000 104 -7.8358 2.00000 105 -7.8070 2.00000 106 -7.6813 2.00000 107 -7.6611 2.00000 108 -7.6204 2.00000 109 -7.6135 2.00000 110 -7.5724 2.00000 111 -7.5364 2.00000 112 -7.4647 2.00000 113 -7.4474 2.00000 114 -7.4455 2.00000 115 -7.4406 2.00000 116 -7.3925 2.00000 117 -7.3677 2.00000 118 -7.3484 2.00000 119 -7.3217 2.00000 120 -7.2913 2.00000 121 -7.2887 2.00000 122 -7.2862 2.00000 123 -7.1874 2.00000 124 -7.0736 2.00000 125 -7.0041 2.00000 126 -6.9871 2.00000 127 -6.9640 2.00000 128 -6.8805 2.00000 129 -6.7928 2.00000 130 -6.7726 2.00000 131 -6.6361 2.00000 132 -6.6333 2.00000 133 -6.5996 2.00000 134 -6.5744 2.00000 135 -6.5398 2.00000 136 -6.4727 2.00000 137 -6.4296 2.00000 138 -6.3965 2.00000 139 -6.3141 2.00000 140 -6.2376 2.00000 141 -6.2253 2.00000 142 -6.2240 2.00000 143 -6.0920 2.00000 144 -6.0728 2.00000 145 -5.9838 2.00000 146 -5.9469 2.00000 147 -5.7515 2.00000 148 -5.7485 2.00000 149 -5.3218 2.00000 150 -5.2292 2.00000 151 -5.1107 2.00000 152 -5.0276 2.00000 153 -4.9080 2.00000 154 -4.8975 2.00000 155 -4.7872 2.00000 156 -4.7862 2.00000 157 -4.7321 2.00000 158 -4.6496 2.00000 159 -4.5890 2.00000 160 -4.5158 2.00000 161 -4.4754 2.00000 162 -4.4098 2.00000 163 -4.3897 2.00000 164 -4.3498 2.00000 165 -4.3374 2.00000 166 -4.3241 2.00000 167 -4.1840 2.00000 168 -4.1566 2.00000 169 -3.7826 2.00000 170 -3.7332 2.00000 171 -3.7252 2.00000 172 -3.6571 2.00000 173 -3.6090 2.00000 174 -3.5963 2.00000 175 -3.5039 2.00000 176 -3.5038 2.00000 177 -3.4949 2.00000 178 -3.4261 2.00000 179 -3.3815 2.00000 180 -3.3684 2.00000 181 -3.3097 2.00000 182 -3.2667 2.00000 183 -3.2491 2.00000 184 -3.2232 2.00000 185 -3.2120 2.00000 186 -3.1551 2.00000 187 -3.1481 2.00000 188 -3.1378 2.00000 189 -3.1108 2.00000 190 -3.0880 2.00000 191 -3.0466 2.00000 192 -2.9981 2.00000 193 -2.9567 2.00000 194 -2.9462 2.00000 195 -2.8892 2.00000 196 -2.8802 2.00000 197 -2.8671 2.00000 198 -2.8384 2.00000 199 -2.7892 2.00000 200 -2.7682 2.00000 201 -2.7172 2.00000 202 -2.6770 2.00000 203 -2.6131 2.00000 204 -2.5860 2.00000 205 -2.5801 2.00000 206 -2.5712 2.00000 207 -2.5664 2.00000 208 -2.4958 2.00000 209 -2.4376 2.00000 210 -2.3851 2.00000 211 -2.2984 2.00000 212 -2.2514 2.00000 213 -2.1922 2.00000 214 -2.1905 2.00000 215 -2.1888 2.00000 216 -2.1653 2.00000 217 -2.1593 2.00000 218 -2.1017 2.00000 219 -2.0443 2.00000 220 -2.0029 2.00000 221 -1.9669 2.00000 222 -1.9228 2.00000 223 -1.9160 2.00000 224 -1.8205 2.00000 225 -1.7569 2.00000 226 -1.7458 2.00000 227 -1.7406 2.00000 228 -1.6838 2.00000 229 -1.5579 2.00000 230 -1.5423 2.00000 231 -1.5131 2.00000 232 -1.4995 2.00000 233 -1.4902 2.00000 234 -1.4420 2.00000 235 -1.3526 2.00000 236 -1.3435 2.00000 237 -1.2842 2.00000 238 -1.2187 2.00000 239 -1.2140 2.00000 240 -1.2067 2.00000 241 -1.1991 2.00000 242 -1.1634 2.00000 243 -1.1380 2.00000 244 -1.1158 2.00000 245 -1.1027 2.00000 246 -1.1000 2.00000 247 -1.0402 2.00000 248 -1.0374 2.00000 249 -1.0347 2.00000 250 -1.0157 2.00000 251 -1.0078 2.00000 252 -0.9855 2.00000 253 -0.9826 2.00000 254 -0.9349 2.00000 255 -0.9179 2.00000 256 -0.9072 2.00000 257 -0.9059 2.00000 258 -0.9011 2.00000 259 -0.9001 2.00000 260 -0.8692 2.00000 261 -0.8435 2.00000 262 -0.8346 2.00000 263 -0.8046 2.00000 264 -0.7986 2.00000 265 -0.7981 2.00000 266 -0.7486 2.00000 267 -0.7310 2.00000 268 -0.7251 2.00000 269 -0.7194 2.00000 270 -0.6949 2.00000 271 -0.6907 2.00000 272 -0.6433 2.00000 273 -0.6333 2.00000 274 -0.6161 2.00000 275 -0.5694 2.00000 276 -0.5690 2.00000 277 -0.5570 2.00000 278 -0.5129 2.00000 279 -0.3032 2.00000 280 -0.2959 2.00000 281 5.2683 0.00000 282 5.4356 0.00000 283 5.4642 0.00000 284 6.0357 0.00000 285 6.6639 0.00000 286 6.6705 0.00000 287 6.8774 0.00000 288 6.9646 0.00000 289 7.0446 0.00000 290 7.0890 0.00000 291 7.1018 0.00000 292 7.1826 0.00000 293 7.3123 0.00000 294 7.3273 0.00000 295 7.3816 0.00000 296 7.3932 0.00000 297 7.3974 0.00000 298 7.4660 0.00000 299 7.4761 0.00000 300 7.5602 0.00000 301 7.6262 0.00000 302 7.7421 0.00000 303 7.7595 0.00000 304 7.8274 0.00000 305 7.8505 0.00000 306 7.8553 0.00000 307 7.8983 0.00000 308 7.9032 0.00000 309 7.9392 0.00000 310 7.9832 0.00000 311 8.0154 0.00000 312 8.0186 0.00000 313 8.0879 0.00000 314 8.0919 0.00000 315 8.1186 0.00000 316 8.1282 0.00000 317 8.1521 0.00000 318 8.1666 0.00000 319 8.1709 0.00000 320 8.2395 0.00000 321 8.2892 0.00000 322 8.3520 0.00000 323 8.4124 0.00000 324 8.4490 0.00000 325 8.4589 0.00000 326 8.5212 0.00000 327 8.5264 0.00000 328 8.5326 0.00000 329 8.5367 0.00000 330 8.6249 0.00000 331 8.6711 0.00000 332 8.6893 0.00000 333 8.7120 0.00000 334 8.7302 0.00000 335 8.7491 0.00000 336 8.7925 0.00000 337 8.7961 0.00000 338 8.8249 0.00000 339 8.8485 0.00000 340 8.8662 0.00000 341 8.9195 0.00000 342 8.9238 0.00000 343 8.9476 0.00000 344 9.0057 0.00000 345 9.0427 0.00000 346 9.0894 0.00000 347 9.1100 0.00000 348 9.1308 0.00000 349 9.1724 0.00000 350 9.1765 0.00000 351 9.2230 0.00000 352 9.2462 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9932 2.00000 2 -27.9932 2.00000 3 -27.6946 2.00000 4 -27.6945 2.00000 5 -27.5512 2.00000 6 -27.5511 2.00000 7 -27.5438 2.00000 8 -27.5437 2.00000 9 -23.4337 2.00000 10 -23.4232 2.00000 11 -23.3723 2.00000 12 -23.3681 2.00000 13 -23.1790 2.00000 14 -23.1738 2.00000 15 -23.1140 2.00000 16 -23.1095 2.00000 17 -19.9044 2.00000 18 -19.8581 2.00000 19 -19.8437 2.00000 20 -19.7771 2.00000 21 -19.7318 2.00000 22 -19.7280 2.00000 23 -19.7122 2.00000 24 -19.6952 2.00000 25 -19.6412 2.00000 26 -19.6389 2.00000 27 -19.6307 2.00000 28 -19.6114 2.00000 29 -19.6056 2.00000 30 -19.5833 2.00000 31 -19.5605 2.00000 32 -19.5517 2.00000 33 -19.4936 2.00000 34 -19.4900 2.00000 35 -19.4547 2.00000 36 -19.4501 2.00000 37 -19.2582 2.00000 38 -19.2178 2.00000 39 -19.1881 2.00000 40 -19.1769 2.00000 41 -19.1726 2.00000 42 -19.1692 2.00000 43 -19.1646 2.00000 44 -19.1519 2.00000 45 -19.1376 2.00000 46 -19.1228 2.00000 47 -19.1056 2.00000 48 -19.0716 2.00000 49 -19.0500 2.00000 50 -19.0289 2.00000 51 -19.0109 2.00000 52 -18.9879 2.00000 53 -18.9853 2.00000 54 -18.9753 2.00000 55 -18.9160 2.00000 56 -18.9094 2.00000 57 -18.9007 2.00000 58 -18.8990 2.00000 59 -18.8693 2.00000 60 -18.8448 2.00000 61 -18.8088 2.00000 62 -18.7824 2.00000 63 -13.4060 2.00000 64 -13.4055 2.00000 65 -12.8298 2.00000 66 -12.8238 2.00000 67 -12.7697 2.00000 68 -12.7691 2.00000 69 -12.6702 2.00000 70 -12.6642 2.00000 71 -11.5122 2.00000 72 -11.5115 2.00000 73 -11.5010 2.00000 74 -11.4991 2.00000 75 -11.4675 2.00000 76 -11.4669 2.00000 77 -11.2277 2.00000 78 -11.2264 2.00000 79 -11.2014 2.00000 80 -11.1964 2.00000 81 -11.1879 2.00000 82 -11.1872 2.00000 83 -11.1414 2.00000 84 -11.1315 2.00000 85 -11.1037 2.00000 86 -11.0973 2.00000 87 -11.0716 2.00000 88 -11.0672 2.00000 89 -11.0474 2.00000 90 -11.0428 2.00000 91 -11.0425 2.00000 92 -11.0403 2.00000 93 -11.0253 2.00000 94 -11.0237 2.00000 95 -9.3848 2.00000 96 -9.1954 2.00000 97 -9.1856 2.00000 98 -9.1531 2.00000 99 -8.9959 2.00000 100 -8.9563 2.00000 101 -8.9377 2.00000 102 -8.7798 2.00000 103 -7.9556 2.00000 104 -7.9041 2.00000 105 -7.8573 2.00000 106 -7.6616 2.00000 107 -7.6586 2.00000 108 -7.6476 2.00000 109 -7.5868 2.00000 110 -7.5579 2.00000 111 -7.5147 2.00000 112 -7.5026 2.00000 113 -7.4563 2.00000 114 -7.4372 2.00000 115 -7.4330 2.00000 116 -7.4312 2.00000 117 -7.3617 2.00000 118 -7.3510 2.00000 119 -7.3392 2.00000 120 -7.2948 2.00000 121 -7.2534 2.00000 122 -7.2281 2.00000 123 -7.1648 2.00000 124 -7.1014 2.00000 125 -7.0481 2.00000 126 -6.9323 2.00000 127 -6.8934 2.00000 128 -6.8886 2.00000 129 -6.7606 2.00000 130 -6.7182 2.00000 131 -6.7008 2.00000 132 -6.6450 2.00000 133 -6.5911 2.00000 134 -6.5607 2.00000 135 -6.5431 2.00000 136 -6.4596 2.00000 137 -6.3606 2.00000 138 -6.3483 2.00000 139 -6.3266 2.00000 140 -6.2838 2.00000 141 -6.2759 2.00000 142 -6.1695 2.00000 143 -6.1436 2.00000 144 -6.1205 2.00000 145 -5.9750 2.00000 146 -5.9541 2.00000 147 -5.7606 2.00000 148 -5.7250 2.00000 149 -5.3031 2.00000 150 -5.2398 2.00000 151 -5.0445 2.00000 152 -5.0385 2.00000 153 -4.9338 2.00000 154 -4.8828 2.00000 155 -4.8113 2.00000 156 -4.7798 2.00000 157 -4.7677 2.00000 158 -4.6260 2.00000 159 -4.5541 2.00000 160 -4.5103 2.00000 161 -4.4875 2.00000 162 -4.4466 2.00000 163 -4.4265 2.00000 164 -4.3560 2.00000 165 -4.3101 2.00000 166 -4.3078 2.00000 167 -4.2532 2.00000 168 -4.2258 2.00000 169 -3.7763 2.00000 170 -3.7419 2.00000 171 -3.7410 2.00000 172 -3.5993 2.00000 173 -3.5914 2.00000 174 -3.5542 2.00000 175 -3.4516 2.00000 176 -3.3939 2.00000 177 -3.3905 2.00000 178 -3.3619 2.00000 179 -3.3436 2.00000 180 -3.3291 2.00000 181 -3.3175 2.00000 182 -3.2476 2.00000 183 -3.2283 2.00000 184 -3.2241 2.00000 185 -3.1717 2.00000 186 -3.1669 2.00000 187 -3.1664 2.00000 188 -3.1285 2.00000 189 -3.1213 2.00000 190 -3.0902 2.00000 191 -3.0875 2.00000 192 -3.0700 2.00000 193 -2.9943 2.00000 194 -2.9842 2.00000 195 -2.9450 2.00000 196 -2.9177 2.00000 197 -2.8826 2.00000 198 -2.8572 2.00000 199 -2.8367 2.00000 200 -2.7918 2.00000 201 -2.7330 2.00000 202 -2.6553 2.00000 203 -2.6383 2.00000 204 -2.6346 2.00000 205 -2.6328 2.00000 206 -2.6187 2.00000 207 -2.5667 2.00000 208 -2.5415 2.00000 209 -2.4140 2.00000 210 -2.3977 2.00000 211 -2.2779 2.00000 212 -2.2290 2.00000 213 -2.2202 2.00000 214 -2.1853 2.00000 215 -2.1784 2.00000 216 -2.1552 2.00000 217 -2.1329 2.00000 218 -2.0612 2.00000 219 -1.9708 2.00000 220 -1.9692 2.00000 221 -1.9299 2.00000 222 -1.9157 2.00000 223 -1.9045 2.00000 224 -1.8484 2.00000 225 -1.7324 2.00000 226 -1.7228 2.00000 227 -1.7218 2.00000 228 -1.7191 2.00000 229 -1.5412 2.00000 230 -1.5372 2.00000 231 -1.5125 2.00000 232 -1.5077 2.00000 233 -1.4969 2.00000 234 -1.4569 2.00000 235 -1.3775 2.00000 236 -1.3584 2.00000 237 -1.2810 2.00000 238 -1.2438 2.00000 239 -1.2128 2.00000 240 -1.1826 2.00000 241 -1.1757 2.00000 242 -1.1419 2.00000 243 -1.1282 2.00000 244 -1.1234 2.00000 245 -1.1150 2.00000 246 -1.0809 2.00000 247 -1.0678 2.00000 248 -1.0492 2.00000 249 -1.0286 2.00000 250 -1.0259 2.00000 251 -0.9857 2.00000 252 -0.9838 2.00000 253 -0.9377 2.00000 254 -0.9303 2.00000 255 -0.9228 2.00000 256 -0.9138 2.00000 257 -0.9086 2.00000 258 -0.9058 2.00000 259 -0.9004 2.00000 260 -0.8786 2.00000 261 -0.8605 2.00000 262 -0.8541 2.00000 263 -0.8235 2.00000 264 -0.8145 2.00000 265 -0.8079 2.00000 266 -0.7721 2.00000 267 -0.7389 2.00000 268 -0.7224 2.00000 269 -0.7109 2.00000 270 -0.7099 2.00000 271 -0.6921 2.00000 272 -0.6472 2.00000 273 -0.6452 2.00000 274 -0.6231 2.00000 275 -0.6049 2.00000 276 -0.5689 2.00000 277 -0.5638 2.00000 278 -0.5297 2.00000 279 -0.3028 2.00000 280 -0.2817 2.00000 281 5.3038 0.00000 282 5.4768 0.00000 283 6.2762 0.00000 284 6.2859 0.00000 285 6.3941 0.00000 286 6.5128 0.00000 287 6.6783 0.00000 288 6.8270 0.00000 289 6.8429 0.00000 290 6.8854 0.00000 291 7.0277 0.00000 292 7.0998 0.00000 293 7.1079 0.00000 294 7.1945 0.00000 295 7.2860 0.00000 296 7.2953 0.00000 297 7.3134 0.00000 298 7.3874 0.00000 299 7.4083 0.00000 300 7.5915 0.00000 301 7.6398 0.00000 302 7.6445 0.00000 303 7.7498 0.00000 304 7.7829 0.00000 305 7.7920 0.00000 306 7.8413 0.00000 307 7.8982 0.00000 308 7.9533 0.00000 309 8.0199 0.00000 310 8.0391 0.00000 311 8.0610 0.00000 312 8.0710 0.00000 313 8.0903 0.00000 314 8.1313 0.00000 315 8.1318 0.00000 316 8.2336 0.00000 317 8.2400 0.00000 318 8.2841 0.00000 319 8.2960 0.00000 320 8.3160 0.00000 321 8.3568 0.00000 322 8.3785 0.00000 323 8.4399 0.00000 324 8.4744 0.00000 325 8.4833 0.00000 326 8.5000 0.00000 327 8.5054 0.00000 328 8.6150 0.00000 329 8.6150 0.00000 330 8.6237 0.00000 331 8.6737 0.00000 332 8.7376 0.00000 333 8.7785 0.00000 334 8.7899 0.00000 335 8.8132 0.00000 336 8.8250 0.00000 337 8.8616 0.00000 338 8.9017 0.00000 339 8.9026 0.00000 340 8.9061 0.00000 341 8.9357 0.00000 342 8.9515 0.00000 343 8.9786 0.00000 344 8.9831 0.00000 345 9.0906 0.00000 346 9.0921 0.00000 347 9.1178 0.00000 348 9.1229 0.00000 349 9.1416 0.00000 350 9.1480 0.00000 351 9.2344 0.00000 352 9.2671 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9932 2.00000 2 -27.9932 2.00000 3 -27.6945 2.00000 4 -27.6945 2.00000 5 -27.5511 2.00000 6 -27.5511 2.00000 7 -27.5438 2.00000 8 -27.5438 2.00000 9 -23.4330 2.00000 10 -23.4240 2.00000 11 -23.3733 2.00000 12 -23.3673 2.00000 13 -23.1796 2.00000 14 -23.1732 2.00000 15 -23.1135 2.00000 16 -23.1101 2.00000 17 -19.9043 2.00000 18 -19.8585 2.00000 19 -19.8438 2.00000 20 -19.7781 2.00000 21 -19.7282 2.00000 22 -19.7240 2.00000 23 -19.7140 2.00000 24 -19.6999 2.00000 25 -19.6488 2.00000 26 -19.6344 2.00000 27 -19.6321 2.00000 28 -19.6114 2.00000 29 -19.5999 2.00000 30 -19.5854 2.00000 31 -19.5625 2.00000 32 -19.5505 2.00000 33 -19.4919 2.00000 34 -19.4918 2.00000 35 -19.4526 2.00000 36 -19.4519 2.00000 37 -19.2556 2.00000 38 -19.2204 2.00000 39 -19.1891 2.00000 40 -19.1790 2.00000 41 -19.1731 2.00000 42 -19.1706 2.00000 43 -19.1692 2.00000 44 -19.1503 2.00000 45 -19.1385 2.00000 46 -19.1189 2.00000 47 -19.0958 2.00000 48 -19.0655 2.00000 49 -19.0593 2.00000 50 -19.0296 2.00000 51 -19.0156 2.00000 52 -18.9866 2.00000 53 -18.9844 2.00000 54 -18.9751 2.00000 55 -18.9170 2.00000 56 -18.9086 2.00000 57 -18.9014 2.00000 58 -18.8982 2.00000 59 -18.8693 2.00000 60 -18.8449 2.00000 61 -18.8086 2.00000 62 -18.7827 2.00000 63 -13.4059 2.00000 64 -13.4056 2.00000 65 -12.8270 2.00000 66 -12.8269 2.00000 67 -12.7697 2.00000 68 -12.7690 2.00000 69 -12.6671 2.00000 70 -12.6670 2.00000 71 -11.5121 2.00000 72 -11.5118 2.00000 73 -11.5004 2.00000 74 -11.4997 2.00000 75 -11.4673 2.00000 76 -11.4671 2.00000 77 -11.2271 2.00000 78 -11.2270 2.00000 79 -11.2000 2.00000 80 -11.1994 2.00000 81 -11.1874 2.00000 82 -11.1868 2.00000 83 -11.1367 2.00000 84 -11.1365 2.00000 85 -11.1004 2.00000 86 -11.1003 2.00000 87 -11.0693 2.00000 88 -11.0693 2.00000 89 -11.0459 2.00000 90 -11.0457 2.00000 91 -11.0408 2.00000 92 -11.0408 2.00000 93 -11.0245 2.00000 94 -11.0244 2.00000 95 -9.3869 2.00000 96 -9.1934 2.00000 97 -9.1810 2.00000 98 -9.1458 2.00000 99 -8.9995 2.00000 100 -8.9661 2.00000 101 -8.9395 2.00000 102 -8.7760 2.00000 103 -7.9559 2.00000 104 -7.9050 2.00000 105 -7.8534 2.00000 106 -7.6768 2.00000 107 -7.6637 2.00000 108 -7.6112 2.00000 109 -7.5936 2.00000 110 -7.5694 2.00000 111 -7.5396 2.00000 112 -7.5155 2.00000 113 -7.4532 2.00000 114 -7.4471 2.00000 115 -7.4147 2.00000 116 -7.3809 2.00000 117 -7.3699 2.00000 118 -7.3674 2.00000 119 -7.3208 2.00000 120 -7.2869 2.00000 121 -7.2567 2.00000 122 -7.2388 2.00000 123 -7.1683 2.00000 124 -7.1048 2.00000 125 -7.0540 2.00000 126 -6.9265 2.00000 127 -6.9013 2.00000 128 -6.8736 2.00000 129 -6.7462 2.00000 130 -6.7406 2.00000 131 -6.7113 2.00000 132 -6.6616 2.00000 133 -6.5827 2.00000 134 -6.5607 2.00000 135 -6.5403 2.00000 136 -6.4774 2.00000 137 -6.3450 2.00000 138 -6.3408 2.00000 139 -6.3014 2.00000 140 -6.2937 2.00000 141 -6.2758 2.00000 142 -6.1712 2.00000 143 -6.1417 2.00000 144 -6.1330 2.00000 145 -5.9670 2.00000 146 -5.9613 2.00000 147 -5.7488 2.00000 148 -5.7365 2.00000 149 -5.2812 2.00000 150 -5.2530 2.00000 151 -5.0603 2.00000 152 -5.0393 2.00000 153 -4.9066 2.00000 154 -4.8879 2.00000 155 -4.8472 2.00000 156 -4.7802 2.00000 157 -4.7034 2.00000 158 -4.6861 2.00000 159 -4.5220 2.00000 160 -4.4964 2.00000 161 -4.4946 2.00000 162 -4.4610 2.00000 163 -4.3982 2.00000 164 -4.3861 2.00000 165 -4.3327 2.00000 166 -4.3100 2.00000 167 -4.2474 2.00000 168 -4.2265 2.00000 169 -3.7922 2.00000 170 -3.7420 2.00000 171 -3.7215 2.00000 172 -3.5989 2.00000 173 -3.5793 2.00000 174 -3.5644 2.00000 175 -3.4613 2.00000 176 -3.3947 2.00000 177 -3.3802 2.00000 178 -3.3494 2.00000 179 -3.3380 2.00000 180 -3.3344 2.00000 181 -3.3264 2.00000 182 -3.2420 2.00000 183 -3.2396 2.00000 184 -3.2176 2.00000 185 -3.1852 2.00000 186 -3.1756 2.00000 187 -3.1687 2.00000 188 -3.1205 2.00000 189 -3.1136 2.00000 190 -3.0930 2.00000 191 -3.0807 2.00000 192 -3.0503 2.00000 193 -3.0151 2.00000 194 -2.9484 2.00000 195 -2.9343 2.00000 196 -2.9238 2.00000 197 -2.8896 2.00000 198 -2.8351 2.00000 199 -2.8158 2.00000 200 -2.7918 2.00000 201 -2.7358 2.00000 202 -2.7323 2.00000 203 -2.6555 2.00000 204 -2.6373 2.00000 205 -2.6102 2.00000 206 -2.5869 2.00000 207 -2.5732 2.00000 208 -2.5676 2.00000 209 -2.4071 2.00000 210 -2.3787 2.00000 211 -2.2633 2.00000 212 -2.2472 2.00000 213 -2.1958 2.00000 214 -2.1951 2.00000 215 -2.1822 2.00000 216 -2.1514 2.00000 217 -2.1433 2.00000 218 -2.0655 2.00000 219 -1.9842 2.00000 220 -1.9677 2.00000 221 -1.9360 2.00000 222 -1.9172 2.00000 223 -1.8969 2.00000 224 -1.8453 2.00000 225 -1.7395 2.00000 226 -1.7305 2.00000 227 -1.7291 2.00000 228 -1.7222 2.00000 229 -1.5400 2.00000 230 -1.5300 2.00000 231 -1.5194 2.00000 232 -1.5052 2.00000 233 -1.4669 2.00000 234 -1.4640 2.00000 235 -1.3827 2.00000 236 -1.3511 2.00000 237 -1.2760 2.00000 238 -1.2600 2.00000 239 -1.2042 2.00000 240 -1.1866 2.00000 241 -1.1653 2.00000 242 -1.1505 2.00000 243 -1.1343 2.00000 244 -1.1240 2.00000 245 -1.1111 2.00000 246 -1.1021 2.00000 247 -1.0682 2.00000 248 -1.0346 2.00000 249 -1.0212 2.00000 250 -1.0140 2.00000 251 -0.9943 2.00000 252 -0.9867 2.00000 253 -0.9559 2.00000 254 -0.9530 2.00000 255 -0.9438 2.00000 256 -0.9274 2.00000 257 -0.8977 2.00000 258 -0.8857 2.00000 259 -0.8774 2.00000 260 -0.8643 2.00000 261 -0.8454 2.00000 262 -0.8373 2.00000 263 -0.8071 2.00000 264 -0.8047 2.00000 265 -0.7902 2.00000 266 -0.7836 2.00000 267 -0.7664 2.00000 268 -0.7553 2.00000 269 -0.7110 2.00000 270 -0.7047 2.00000 271 -0.6785 2.00000 272 -0.6735 2.00000 273 -0.6403 2.00000 274 -0.6242 2.00000 275 -0.6202 2.00000 276 -0.5603 2.00000 277 -0.5597 2.00000 278 -0.5148 2.00000 279 -0.3014 2.00000 280 -0.2965 2.00000 281 5.4708 0.00000 282 5.7160 0.00000 283 5.8585 0.00000 284 5.9291 0.00000 285 6.4487 0.00000 286 6.5019 0.00000 287 6.6651 0.00000 288 6.8221 0.00000 289 6.8355 0.00000 290 6.9495 0.00000 291 7.0724 0.00000 292 7.1129 0.00000 293 7.2336 0.00000 294 7.2740 0.00000 295 7.2947 0.00000 296 7.3489 0.00000 297 7.3979 0.00000 298 7.4785 0.00000 299 7.5327 0.00000 300 7.5833 0.00000 301 7.6181 0.00000 302 7.6229 0.00000 303 7.6494 0.00000 304 7.7941 0.00000 305 7.8374 0.00000 306 7.8863 0.00000 307 7.9162 0.00000 308 7.9332 0.00000 309 7.9581 0.00000 310 7.9892 0.00000 311 8.0616 0.00000 312 8.0860 0.00000 313 8.1008 0.00000 314 8.1036 0.00000 315 8.1785 0.00000 316 8.1998 0.00000 317 8.2187 0.00000 318 8.2223 0.00000 319 8.2564 0.00000 320 8.2565 0.00000 321 8.3949 0.00000 322 8.4121 0.00000 323 8.4245 0.00000 324 8.4516 0.00000 325 8.4720 0.00000 326 8.4896 0.00000 327 8.5336 0.00000 328 8.5695 0.00000 329 8.5720 0.00000 330 8.5734 0.00000 331 8.6584 0.00000 332 8.6871 0.00000 333 8.7057 0.00000 334 8.7634 0.00000 335 8.7784 0.00000 336 8.8070 0.00000 337 8.8255 0.00000 338 8.8454 0.00000 339 8.9004 0.00000 340 8.9287 0.00000 341 8.9424 0.00000 342 9.0248 0.00000 343 9.0704 0.00000 344 9.0895 0.00000 345 9.0962 0.00000 346 9.1086 0.00000 347 9.1559 0.00000 348 9.1728 0.00000 349 9.1793 0.00000 350 9.2262 0.00000 351 9.2511 0.00000 352 9.2619 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9932 2.00000 2 -27.9932 2.00000 3 -27.6946 2.00000 4 -27.6945 2.00000 5 -27.5512 2.00000 6 -27.5511 2.00000 7 -27.5438 2.00000 8 -27.5437 2.00000 9 -23.4321 2.00000 10 -23.4248 2.00000 11 -23.3742 2.00000 12 -23.3664 2.00000 13 -23.1801 2.00000 14 -23.1727 2.00000 15 -23.1130 2.00000 16 -23.1107 2.00000 17 -19.9046 2.00000 18 -19.8581 2.00000 19 -19.8443 2.00000 20 -19.7751 2.00000 21 -19.7309 2.00000 22 -19.7206 2.00000 23 -19.7129 2.00000 24 -19.7073 2.00000 25 -19.6499 2.00000 26 -19.6333 2.00000 27 -19.6203 2.00000 28 -19.6112 2.00000 29 -19.6089 2.00000 30 -19.5875 2.00000 31 -19.5624 2.00000 32 -19.5493 2.00000 33 -19.4935 2.00000 34 -19.4901 2.00000 35 -19.4534 2.00000 36 -19.4508 2.00000 37 -19.2529 2.00000 38 -19.2215 2.00000 39 -19.1911 2.00000 40 -19.1801 2.00000 41 -19.1782 2.00000 42 -19.1769 2.00000 43 -19.1645 2.00000 44 -19.1492 2.00000 45 -19.1393 2.00000 46 -19.1107 2.00000 47 -19.0896 2.00000 48 -19.0659 2.00000 49 -19.0640 2.00000 50 -19.0308 2.00000 51 -19.0129 2.00000 52 -18.9867 2.00000 53 -18.9862 2.00000 54 -18.9763 2.00000 55 -18.9179 2.00000 56 -18.9075 2.00000 57 -18.9027 2.00000 58 -18.8971 2.00000 59 -18.8691 2.00000 60 -18.8450 2.00000 61 -18.8084 2.00000 62 -18.7830 2.00000 63 -13.4063 2.00000 64 -13.4053 2.00000 65 -12.8295 2.00000 66 -12.8243 2.00000 67 -12.7705 2.00000 68 -12.7680 2.00000 69 -12.6701 2.00000 70 -12.6640 2.00000 71 -11.5120 2.00000 72 -11.5120 2.00000 73 -11.5017 2.00000 74 -11.4984 2.00000 75 -11.4673 2.00000 76 -11.4671 2.00000 77 -11.2278 2.00000 78 -11.2264 2.00000 79 -11.2010 2.00000 80 -11.1973 2.00000 81 -11.1881 2.00000 82 -11.1874 2.00000 83 -11.1420 2.00000 84 -11.1308 2.00000 85 -11.1032 2.00000 86 -11.0985 2.00000 87 -11.0720 2.00000 88 -11.0667 2.00000 89 -11.0476 2.00000 90 -11.0426 2.00000 91 -11.0423 2.00000 92 -11.0407 2.00000 93 -11.0252 2.00000 94 -11.0236 2.00000 95 -9.3888 2.00000 96 -9.1898 2.00000 97 -9.1785 2.00000 98 -9.1366 2.00000 99 -9.0084 2.00000 100 -8.9684 2.00000 101 -8.9455 2.00000 102 -8.7720 2.00000 103 -7.9576 2.00000 104 -7.9050 2.00000 105 -7.8513 2.00000 106 -7.6767 2.00000 107 -7.6553 2.00000 108 -7.6205 2.00000 109 -7.6029 2.00000 110 -7.5919 2.00000 111 -7.5222 2.00000 112 -7.4847 2.00000 113 -7.4595 2.00000 114 -7.4340 2.00000 115 -7.4286 2.00000 116 -7.4113 2.00000 117 -7.3556 2.00000 118 -7.3492 2.00000 119 -7.3123 2.00000 120 -7.2713 2.00000 121 -7.2697 2.00000 122 -7.2655 2.00000 123 -7.1592 2.00000 124 -7.1194 2.00000 125 -7.0455 2.00000 126 -6.9222 2.00000 127 -6.8815 2.00000 128 -6.8608 2.00000 129 -6.7729 2.00000 130 -6.7606 2.00000 131 -6.7053 2.00000 132 -6.6340 2.00000 133 -6.6169 2.00000 134 -6.5973 2.00000 135 -6.5189 2.00000 136 -6.4656 2.00000 137 -6.3391 2.00000 138 -6.3099 2.00000 139 -6.3077 2.00000 140 -6.3015 2.00000 141 -6.2772 2.00000 142 -6.1687 2.00000 143 -6.1639 2.00000 144 -6.1189 2.00000 145 -5.9815 2.00000 146 -5.9432 2.00000 147 -5.7494 2.00000 148 -5.7409 2.00000 149 -5.3063 2.00000 150 -5.1981 2.00000 151 -5.0861 2.00000 152 -5.0340 2.00000 153 -4.9076 2.00000 154 -4.8880 2.00000 155 -4.8660 2.00000 156 -4.7668 2.00000 157 -4.7561 2.00000 158 -4.6236 2.00000 159 -4.5107 2.00000 160 -4.4988 2.00000 161 -4.4890 2.00000 162 -4.4733 2.00000 163 -4.4232 2.00000 164 -4.3852 2.00000 165 -4.3328 2.00000 166 -4.3173 2.00000 167 -4.2425 2.00000 168 -4.2297 2.00000 169 -3.7853 2.00000 170 -3.7424 2.00000 171 -3.7400 2.00000 172 -3.6164 2.00000 173 -3.5573 2.00000 174 -3.5485 2.00000 175 -3.4482 2.00000 176 -3.3795 2.00000 177 -3.3734 2.00000 178 -3.3652 2.00000 179 -3.3489 2.00000 180 -3.3205 2.00000 181 -3.3112 2.00000 182 -3.2743 2.00000 183 -3.2515 2.00000 184 -3.1963 2.00000 185 -3.1805 2.00000 186 -3.1771 2.00000 187 -3.1588 2.00000 188 -3.1341 2.00000 189 -3.0956 2.00000 190 -3.0931 2.00000 191 -3.0740 2.00000 192 -3.0577 2.00000 193 -2.9912 2.00000 194 -2.9779 2.00000 195 -2.9498 2.00000 196 -2.9327 2.00000 197 -2.8995 2.00000 198 -2.8329 2.00000 199 -2.8106 2.00000 200 -2.7817 2.00000 201 -2.7337 2.00000 202 -2.7246 2.00000 203 -2.6517 2.00000 204 -2.6418 2.00000 205 -2.6099 2.00000 206 -2.5746 2.00000 207 -2.5726 2.00000 208 -2.5595 2.00000 209 -2.4421 2.00000 210 -2.3609 2.00000 211 -2.2639 2.00000 212 -2.2253 2.00000 213 -2.2248 2.00000 214 -2.1890 2.00000 215 -2.1653 2.00000 216 -2.1588 2.00000 217 -2.1521 2.00000 218 -2.0565 2.00000 219 -1.9886 2.00000 220 -1.9729 2.00000 221 -1.9231 2.00000 222 -1.9207 2.00000 223 -1.9186 2.00000 224 -1.8457 2.00000 225 -1.7627 2.00000 226 -1.7331 2.00000 227 -1.7251 2.00000 228 -1.7187 2.00000 229 -1.5347 2.00000 230 -1.5311 2.00000 231 -1.5208 2.00000 232 -1.5024 2.00000 233 -1.4666 2.00000 234 -1.4508 2.00000 235 -1.3710 2.00000 236 -1.3436 2.00000 237 -1.2799 2.00000 238 -1.2443 2.00000 239 -1.2296 2.00000 240 -1.1922 2.00000 241 -1.1840 2.00000 242 -1.1639 2.00000 243 -1.1386 2.00000 244 -1.1374 2.00000 245 -1.1166 2.00000 246 -1.1157 2.00000 247 -1.0343 2.00000 248 -1.0335 2.00000 249 -1.0312 2.00000 250 -1.0236 2.00000 251 -1.0035 2.00000 252 -0.9495 2.00000 253 -0.9302 2.00000 254 -0.9298 2.00000 255 -0.9287 2.00000 256 -0.9193 2.00000 257 -0.8986 2.00000 258 -0.8951 2.00000 259 -0.8940 2.00000 260 -0.8726 2.00000 261 -0.8476 2.00000 262 -0.8334 2.00000 263 -0.8271 2.00000 264 -0.8022 2.00000 265 -0.7886 2.00000 266 -0.7811 2.00000 267 -0.7537 2.00000 268 -0.7443 2.00000 269 -0.7203 2.00000 270 -0.7170 2.00000 271 -0.6844 2.00000 272 -0.6573 2.00000 273 -0.6393 2.00000 274 -0.6392 2.00000 275 -0.6256 2.00000 276 -0.5823 2.00000 277 -0.5476 2.00000 278 -0.5073 2.00000 279 -0.3023 2.00000 280 -0.2906 2.00000 281 5.5657 0.00000 282 5.7202 0.00000 283 6.0112 0.00000 284 6.0765 0.00000 285 6.1237 0.00000 286 6.2096 0.00000 287 6.4682 0.00000 288 6.6946 0.00000 289 7.0146 0.00000 290 7.0408 0.00000 291 7.1442 0.00000 292 7.1862 0.00000 293 7.2267 0.00000 294 7.3706 0.00000 295 7.4026 0.00000 296 7.4101 0.00000 297 7.4311 0.00000 298 7.4343 0.00000 299 7.4896 0.00000 300 7.5929 0.00000 301 7.6105 0.00000 302 7.7116 0.00000 303 7.7738 0.00000 304 7.8084 0.00000 305 7.8163 0.00000 306 7.8533 0.00000 307 7.8656 0.00000 308 7.9147 0.00000 309 7.9936 0.00000 310 8.0224 0.00000 311 8.0249 0.00000 312 8.0895 0.00000 313 8.1157 0.00000 314 8.1370 0.00000 315 8.1495 0.00000 316 8.1603 0.00000 317 8.2259 0.00000 318 8.2442 0.00000 319 8.2712 0.00000 320 8.3147 0.00000 321 8.3203 0.00000 322 8.3660 0.00000 323 8.4036 0.00000 324 8.4361 0.00000 325 8.4471 0.00000 326 8.4640 0.00000 327 8.4985 0.00000 328 8.5292 0.00000 329 8.5614 0.00000 330 8.5918 0.00000 331 8.6007 0.00000 332 8.6519 0.00000 333 8.6949 0.00000 334 8.7698 0.00000 335 8.7824 0.00000 336 8.8038 0.00000 337 8.8239 0.00000 338 8.8633 0.00000 339 8.8698 0.00000 340 8.9065 0.00000 341 8.9449 0.00000 342 8.9781 0.00000 343 8.9798 0.00000 344 9.0843 0.00000 345 9.0991 0.00000 346 9.1757 0.00000 347 9.1845 0.00000 348 9.2016 0.00000 349 9.2330 0.00000 350 9.2593 0.00000 351 9.3051 0.00000 352 9.3198 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.150 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.150 -2.160 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.727 -0.000 -0.000 -16.481 -0.000 -0.000 -0.000 -0.001 -0.000 -16.730 0.002 -0.000 -16.484 0.002 -0.002 -0.002 -0.000 0.002 -16.729 -0.000 0.002 -16.483 -0.000 -0.000 -16.481 -0.000 -0.000 -16.232 -0.000 -0.000 -0.000 -0.001 -0.000 -16.484 0.002 -0.000 -16.235 0.002 -0.002 -0.002 -0.000 0.002 -16.483 -0.000 0.002 -16.234 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.008 -0.031 0.000 0.009 0.032 0.000 0.000 0.001 -0.001 0.001 -0.006 0.222 0.000 0.050 0.027 0.000 -0.044 -0.010 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 3.434 0.000 0.000 -1.402 0.000 0.000 0.037 0.002 0.000 0.000 0.000 -0.008 0.050 0.000 3.232 0.042 0.000 -1.238 -0.027 0.000 0.000 0.026 -0.014 -0.003 -0.031 0.027 0.000 0.042 3.285 0.000 -0.027 -1.279 0.000 0.000 -0.022 -0.011 -0.006 0.000 0.000 -1.402 0.000 0.000 1.383 0.000 0.000 -0.029 -0.002 0.000 0.000 0.000 0.009 -0.044 0.000 -1.238 -0.027 0.000 1.253 0.012 0.000 0.000 -0.021 0.016 0.003 0.032 -0.010 0.000 -0.027 -1.279 0.000 0.012 1.284 0.000 0.000 0.017 0.009 0.008 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.026 -0.022 0.000 -0.021 0.017 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.011 0.000 0.016 0.009 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.003 -0.006 0.000 0.003 0.008 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3004237 Edisp (eV): -12.75943 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.68536 1163.68536 1163.68536 Ewald -5522.22468 -8409.76950 -7191.79637 -0.00000 0.00000 395.68430 Hartree 5751.94777 3851.64321 4366.27481 -0.00003 0.00003 260.38888 E(xc) -2510.23499 -2514.80630 -2510.85608 0.00015 0.00003 1.32937 Local -8527.89484 -3955.82472 -5454.34116 0.00183 -0.00005 -629.84865 n-local -688.67018 -697.66498 -687.93080 -0.01434 -0.00014 -2.04644 augment 157.70025 171.22662 155.23853 -0.00222 0.00024 -0.69507 Kinetic 10191.34326 10408.13977 10174.25425 0.06181 0.00203 -24.72005 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82931 -15.05794 -13.76365 -0.00000 0.00000 0.38562 ------------------------------------------------------------------------------------- Total 1.82263 1.57152 0.76489 0.00000 0.00000 0.47795 in kB 1.96798 1.69684 0.82589 0.00000 0.00000 0.51606 external pressure = 1.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1483.85 direct lattice vectors reciprocal lattice vectors 19.800929201 0.000000000 -0.163380091 0.050542094 -0.062999870 0.004776776 9.900464601 7.936524264 -0.081690046 0.000000000 0.125999741 0.000000000 -0.893087660 0.000000000 9.449579045 0.000873856 0.000000000 0.105907409 length of vectors 19.801603225 12.689140632 9.491688453 0.080909236 0.125999741 0.105911014 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.222E-07 0.488E+02 0.125E+03 -.983E-11 -.491E+02 0.725E+00 0.000E+00 0.245E+00 -.228E-02 0.222E-06 0.993E-03 0.125E+03 -.222E-07 -.488E+02 -.125E+03 0.100E-10 0.491E+02 -.725E+00 0.000E+00 -.245E+00 0.228E-02 -.222E-06 -.993E-03 -.135E+03 0.708E-05 0.641E+02 0.135E+03 0.142E-10 -.639E+02 0.322E+00 0.000E+00 -.148E+00 0.199E-02 -.545E-06 0.120E-02 0.135E+03 -.708E-05 -.641E+02 -.135E+03 -.137E-10 0.639E+02 -.322E+00 0.000E+00 0.148E+00 -.199E-02 0.545E-06 -.120E-02 -.354E+02 -.756E+02 -.619E+02 0.349E+02 0.750E+02 0.624E+02 0.411E+00 0.556E+00 -.387E+00 -.458E-03 0.191E-02 0.476E-03 0.354E+02 -.756E+02 0.619E+02 -.349E+02 0.750E+02 -.624E+02 -.411E+00 0.556E+00 0.387E+00 0.458E-03 0.191E-02 -.476E-03 0.354E+02 0.756E+02 0.619E+02 -.349E+02 -.750E+02 -.624E+02 -.411E+00 -.556E+00 0.387E+00 0.458E-03 -.191E-02 -.476E-03 -.354E+02 0.756E+02 -.619E+02 0.349E+02 -.750E+02 0.624E+02 0.411E+00 -.556E+00 -.387E+00 -.458E-03 -.191E-02 0.476E-03 -.665E-12 0.232E-13 -.219E-11 0.137E-12 -.511E-13 -.340E-12 -.505E-28 0.000E+00 0.202E-27 -.979E-12 -.331E-12 -.448E-12 -.127E-13 0.131E-12 0.300E-13 0.761E-12 0.266E-13 0.735E-12 -.252E-28 0.000E+00 0.404E-27 -.839E-12 -.297E-13 -.114E-11 -.546E-13 -.481E-13 -.374E-13 0.263E-11 0.300E-11 0.170E-11 0.505E-28 0.000E+00 0.202E-27 -.717E-13 -.105E-11 0.812E-12 -.441E-12 -.408E-12 0.182E-11 0.271E-11 -.302E-11 0.157E-11 0.353E-27 0.000E+00 0.000E+00 0.617E-12 0.770E-12 -.353E-12 -.106E+01 -.909E+00 0.131E+00 0.945E+00 0.994E+00 -.331E+00 0.861E-01 -.671E-01 0.170E+00 0.409E-03 0.864E-03 0.683E-03 0.106E+01 -.909E+00 -.131E+00 -.945E+00 0.994E+00 0.331E+00 -.861E-01 -.671E-01 -.170E+00 -.409E-03 0.864E-03 -.683E-03 0.106E+01 0.909E+00 -.131E+00 -.945E+00 -.994E+00 0.331E+00 -.861E-01 0.671E-01 -.170E+00 -.409E-03 -.864E-03 -.683E-03 -.106E+01 0.909E+00 0.131E+00 0.945E+00 -.994E+00 -.331E+00 0.861E-01 0.671E-01 0.170E+00 0.409E-03 -.864E-03 0.683E-03 -.484E+02 0.231E+01 -.528E+01 0.473E+02 -.390E+01 0.575E+01 0.109E+01 0.149E+01 -.456E+00 -.480E-02 -.987E-03 -.104E-02 0.484E+02 0.231E+01 0.528E+01 -.473E+02 -.390E+01 -.575E+01 -.109E+01 0.149E+01 0.456E+00 0.480E-02 -.987E-03 0.104E-02 0.484E+02 -.231E+01 0.528E+01 -.473E+02 0.390E+01 -.575E+01 -.109E+01 -.149E+01 0.456E+00 0.480E-02 0.987E-03 0.104E-02 -.484E+02 -.231E+01 -.528E+01 0.473E+02 0.390E+01 0.575E+01 0.109E+01 -.149E+01 -.456E+00 -.480E-02 0.987E-03 -.104E-02 0.540E+02 0.622E-01 0.947E+01 -.566E+02 0.157E+01 -.975E+01 0.260E+01 -.161E+01 0.298E+00 -.331E-02 0.908E-03 -.189E-02 -.540E+02 0.622E-01 -.947E+01 0.566E+02 0.157E+01 0.975E+01 -.260E+01 -.161E+01 -.298E+00 0.331E-02 0.908E-03 0.189E-02 -.540E+02 -.622E-01 -.947E+01 0.566E+02 -.157E+01 0.975E+01 -.260E+01 0.161E+01 -.298E+00 0.331E-02 -.908E-03 0.189E-02 0.540E+02 -.622E-01 0.947E+01 -.566E+02 -.157E+01 -.975E+01 0.260E+01 0.161E+01 0.298E+00 -.331E-02 -.908E-03 -.189E-02 0.432E+01 0.586E-05 -.470E+02 -.465E+01 0.483E-11 0.472E+02 0.306E+00 0.000E+00 -.173E+00 0.246E-02 -.529E-06 0.121E-02 -.432E+01 -.586E-05 0.470E+02 0.465E+01 -.510E-11 -.472E+02 -.306E+00 0.000E+00 0.173E+00 -.246E-02 0.528E-06 -.121E-02 0.328E+02 0.309E-05 0.643E+02 -.333E+02 0.378E-11 -.648E+02 0.605E+00 -.271E-19 0.530E+00 0.732E-03 -.516E-06 0.266E-04 -.328E+02 -.309E-05 -.643E+02 0.333E+02 -.348E-11 0.648E+02 -.605E+00 0.271E-19 -.530E+00 -.732E-03 0.516E-06 -.266E-04 0.195E+02 -.782E+02 0.297E+02 -.199E+02 0.784E+02 -.301E+02 0.381E+00 -.782E-01 0.345E+00 -.106E-02 -.170E-03 -.123E-02 -.195E+02 -.782E+02 -.297E+02 0.199E+02 0.784E+02 0.301E+02 -.381E+00 -.782E-01 -.345E+00 0.106E-02 -.171E-03 0.123E-02 -.195E+02 0.782E+02 -.297E+02 0.199E+02 -.784E+02 0.301E+02 -.381E+00 0.782E-01 -.345E+00 0.106E-02 0.170E-03 0.123E-02 0.195E+02 0.782E+02 0.297E+02 -.199E+02 -.784E+02 -.301E+02 0.381E+00 0.782E-01 0.345E+00 -.106E-02 0.171E-03 -.123E-02 0.192E+02 -.225E+03 0.965E+02 -.289E+02 0.261E+03 -.116E+03 0.972E+01 -.361E+02 0.194E+02 0.140E-02 0.174E-02 -.618E-03 -.192E+02 -.225E+03 -.965E+02 0.289E+02 0.261E+03 0.116E+03 -.972E+01 -.361E+02 -.194E+02 -.140E-02 0.174E-02 0.618E-03 -.192E+02 0.225E+03 -.965E+02 0.289E+02 -.261E+03 0.116E+03 -.972E+01 0.361E+02 -.194E+02 -.140E-02 -.174E-02 0.618E-03 0.192E+02 0.225E+03 0.965E+02 -.289E+02 -.261E+03 -.116E+03 0.972E+01 0.361E+02 0.194E+02 0.140E-02 -.174E-02 -.618E-03 0.106E+02 0.223E+03 0.110E+03 -.179E+02 -.260E+03 -.132E+03 0.728E+01 0.363E+02 0.222E+02 0.501E-03 -.388E-03 0.177E-03 -.106E+02 0.223E+03 -.110E+03 0.179E+02 -.260E+03 0.132E+03 -.728E+01 0.363E+02 -.222E+02 -.503E-03 -.388E-03 -.178E-03 -.106E+02 -.223E+03 -.110E+03 0.179E+02 0.260E+03 0.132E+03 -.728E+01 -.363E+02 -.222E+02 -.501E-03 0.388E-03 -.177E-03 0.106E+02 -.223E+03 0.110E+03 -.179E+02 0.260E+03 -.132E+03 0.728E+01 -.363E+02 0.222E+02 0.503E-03 0.388E-03 0.178E-03 0.434E+02 0.992E+01 -.226E+03 -.585E+02 -.113E+02 0.267E+03 0.152E+02 0.134E+01 -.410E+02 0.311E-03 0.146E-02 -.625E-03 -.434E+02 0.992E+01 0.226E+03 0.585E+02 -.113E+02 -.267E+03 -.152E+02 0.134E+01 0.410E+02 -.311E-03 0.146E-02 0.625E-03 -.434E+02 -.992E+01 0.226E+03 0.585E+02 0.113E+02 -.267E+03 -.152E+02 -.134E+01 0.410E+02 -.311E-03 -.146E-02 0.625E-03 0.434E+02 -.992E+01 -.226E+03 -.585E+02 0.113E+02 0.267E+03 0.152E+02 -.134E+01 -.410E+02 0.311E-03 -.146E-02 -.625E-03 -.733E+01 -.198E+03 0.106E+03 -.104E+01 0.233E+03 -.124E+03 0.842E+01 -.345E+02 0.178E+02 -.187E-02 0.163E-02 0.286E-02 0.733E+01 -.198E+03 -.106E+03 0.104E+01 0.233E+03 0.124E+03 -.842E+01 -.345E+02 -.178E+02 0.187E-02 0.163E-02 -.286E-02 0.733E+01 0.198E+03 -.106E+03 0.104E+01 -.233E+03 0.124E+03 -.842E+01 0.345E+02 -.178E+02 0.187E-02 -.163E-02 -.286E-02 -.733E+01 0.198E+03 0.106E+03 -.104E+01 -.233E+03 -.124E+03 0.842E+01 0.345E+02 0.178E+02 -.187E-02 -.163E-02 0.286E-02 0.897E+01 0.194E+03 0.108E+03 -.200E+02 -.226E+03 -.125E+03 0.111E+02 0.316E+02 0.169E+02 0.755E-03 0.967E-03 -.447E-04 -.897E+01 0.194E+03 -.108E+03 0.200E+02 -.226E+03 0.125E+03 -.111E+02 0.316E+02 -.169E+02 -.755E-03 0.967E-03 0.447E-04 -.897E+01 -.194E+03 -.108E+03 0.200E+02 0.226E+03 0.125E+03 -.111E+02 -.316E+02 -.169E+02 -.755E-03 -.967E-03 0.447E-04 0.897E+01 -.194E+03 0.108E+03 -.200E+02 0.226E+03 -.125E+03 0.111E+02 -.316E+02 0.169E+02 0.755E-03 -.967E-03 -.447E-04 0.225E+02 -.771E+01 -.223E+03 -.354E+02 0.852E+01 0.262E+03 0.130E+02 -.815E+00 -.395E+02 0.305E-03 0.275E-02 0.155E-03 -.225E+02 -.771E+01 0.223E+03 0.354E+02 0.852E+01 -.262E+03 -.130E+02 -.815E+00 0.395E+02 -.306E-03 0.275E-02 -.155E-03 -.225E+02 0.771E+01 0.223E+03 0.354E+02 -.852E+01 -.262E+03 -.130E+02 0.815E+00 0.395E+02 -.305E-03 -.275E-02 -.155E-03 0.225E+02 0.771E+01 -.223E+03 -.354E+02 -.852E+01 0.262E+03 0.130E+02 0.815E+00 -.395E+02 0.306E-03 -.275E-02 0.155E-03 -.242E+03 -.470E+02 -.188E+02 0.282E+03 0.532E+02 0.242E+02 -.404E+02 -.610E+01 -.541E+01 -.282E-02 -.281E-03 0.247E-02 0.242E+03 -.470E+02 0.188E+02 -.282E+03 0.532E+02 -.242E+02 0.404E+02 -.610E+01 0.541E+01 0.282E-02 -.280E-03 -.247E-02 0.242E+03 0.470E+02 0.188E+02 -.282E+03 -.532E+02 -.242E+02 0.404E+02 0.610E+01 0.541E+01 0.282E-02 0.281E-03 -.247E-02 -.242E+03 0.470E+02 -.188E+02 0.282E+03 -.532E+02 0.242E+02 -.404E+02 0.610E+01 -.541E+01 -.282E-02 0.280E-03 0.247E-02 -.277E+03 0.240E+02 -.143E+01 0.325E+03 -.266E+02 0.215E+01 -.473E+02 0.265E+01 -.729E+00 0.238E-02 -.137E-03 0.988E-03 0.277E+03 0.240E+02 0.143E+01 -.325E+03 -.266E+02 -.215E+01 0.473E+02 0.265E+01 0.729E+00 -.238E-02 -.139E-03 -.988E-03 0.277E+03 -.240E+02 0.143E+01 -.325E+03 0.266E+02 -.215E+01 0.473E+02 -.265E+01 0.729E+00 -.238E-02 0.137E-03 -.988E-03 -.277E+03 -.240E+02 -.143E+01 0.325E+03 0.266E+02 0.215E+01 -.473E+02 -.265E+01 -.729E+00 0.238E-02 0.139E-03 0.988E-03 -.146E+02 0.112E-04 -.114E+03 0.828E+00 0.866E-12 0.816E+02 0.137E+02 0.000E+00 0.320E+02 0.168E-02 -.187E-06 -.234E-03 0.146E+02 -.112E-04 0.114E+03 -.828E+00 -.141E-11 -.816E+02 -.137E+02 0.000E+00 -.320E+02 -.168E-02 0.187E-06 0.234E-03 -.143E+00 0.852E-05 -.100E+03 -.314E+01 0.212E-11 0.671E+02 0.317E+01 -.271E-19 0.332E+02 0.206E-02 -.133E-06 0.231E-03 0.143E+00 -.852E-05 0.100E+03 0.314E+01 -.281E-11 -.671E+02 -.317E+01 0.271E-19 -.332E+02 -.206E-02 0.133E-06 -.231E-03 0.250E+02 0.518E+02 -.283E+01 -.293E+02 -.195E+02 -.546E+01 0.425E+01 -.324E+02 0.830E+01 0.310E-03 0.789E-04 -.953E-03 -.250E+02 0.518E+02 0.283E+01 0.293E+02 -.195E+02 0.546E+01 -.425E+01 -.324E+02 -.830E+01 -.310E-03 0.792E-04 0.953E-03 -.250E+02 -.518E+02 0.283E+01 0.293E+02 0.195E+02 0.546E+01 -.425E+01 0.324E+02 -.830E+01 -.310E-03 -.789E-04 0.953E-03 0.250E+02 -.518E+02 -.283E+01 -.293E+02 0.195E+02 -.546E+01 0.425E+01 0.324E+02 0.830E+01 0.310E-03 -.792E-04 -.953E-03 0.216E+02 -.113E+03 0.130E+03 -.600E+02 0.108E+03 -.143E+03 0.384E+02 0.449E+01 0.126E+02 -.351E-03 0.106E-02 0.304E-02 -.216E+02 -.113E+03 -.130E+03 0.600E+02 0.108E+03 0.143E+03 -.384E+02 0.449E+01 -.126E+02 0.351E-03 0.106E-02 -.304E-02 -.216E+02 0.113E+03 -.130E+03 0.600E+02 -.108E+03 0.143E+03 -.384E+02 -.449E+01 -.126E+02 0.351E-03 -.106E-02 -.304E-02 0.216E+02 0.113E+03 0.130E+03 -.600E+02 -.108E+03 -.143E+03 0.384E+02 -.449E+01 0.126E+02 -.351E-03 -.106E-02 0.304E-02 0.219E+02 0.968E+02 0.110E+03 -.579E+02 -.834E+02 -.111E+03 0.359E+02 -.134E+02 0.109E+01 -.267E-02 0.712E-03 -.131E-02 -.219E+02 0.968E+02 -.110E+03 0.579E+02 -.834E+02 0.111E+03 -.359E+02 -.134E+02 -.109E+01 0.267E-02 0.712E-03 0.131E-02 -.219E+02 -.968E+02 -.110E+03 0.579E+02 0.834E+02 0.111E+03 -.359E+02 0.134E+02 -.109E+01 0.267E-02 -.712E-03 0.131E-02 0.219E+02 -.968E+02 0.110E+03 -.579E+02 0.834E+02 -.111E+03 0.359E+02 0.134E+02 0.109E+01 -.267E-02 -.712E-03 -.131E-02 -.214E+02 0.300E+02 -.266E+02 0.435E+02 -.824E+01 0.395E+02 -.220E+02 -.219E+02 -.129E+02 -.163E-02 0.265E-03 -.627E-03 0.214E+02 0.300E+02 0.266E+02 -.435E+02 -.824E+01 -.395E+02 0.220E+02 -.219E+02 0.129E+02 0.163E-02 0.264E-03 0.627E-03 0.214E+02 -.300E+02 0.266E+02 -.435E+02 0.824E+01 -.395E+02 0.220E+02 0.219E+02 0.129E+02 0.163E-02 -.265E-03 0.627E-03 -.214E+02 -.300E+02 -.266E+02 0.435E+02 0.824E+01 0.395E+02 -.220E+02 0.219E+02 -.129E+02 -.163E-02 -.264E-03 -.627E-03 0.352E+02 0.378E-05 -.509E+02 -.640E+02 -.647E-11 0.284E+02 0.286E+02 0.000E+00 0.225E+02 -.289E-03 -.467E-07 -.374E-05 -.352E+02 -.378E-05 0.509E+02 0.640E+02 0.591E-11 -.284E+02 -.286E+02 0.000E+00 -.225E+02 0.289E-03 0.467E-07 0.374E-05 -.732E+02 0.535E-05 -.344E+02 0.812E+02 -.586E-12 0.359E+02 -.788E+01 0.000E+00 -.139E+01 0.577E-03 -.898E-07 0.102E-03 0.732E+02 -.535E-05 0.344E+02 -.812E+02 0.535E-12 -.359E+02 0.788E+01 0.000E+00 0.139E+01 -.577E-03 0.898E-07 -.102E-03 0.309E+02 0.163E-05 -.922E+02 -.349E+02 0.141E-12 0.999E+02 0.400E+01 -.339E-20 -.753E+01 0.189E-03 0.846E-07 0.322E-03 -.309E+02 -.163E-05 0.922E+02 0.349E+02 -.294E-12 -.999E+02 -.400E+01 0.339E-20 0.753E+01 -.189E-03 -.846E-07 -.322E-03 -.522E+02 0.212E-07 -.394E+02 0.589E+02 -.482E-12 0.425E+02 -.669E+01 0.000E+00 -.305E+01 -.246E-03 -.607E-07 0.216E-04 0.522E+02 -.212E-07 0.394E+02 -.589E+02 0.350E-12 -.425E+02 0.669E+01 0.000E+00 0.305E+01 0.246E-03 0.607E-07 -.216E-04 0.495E+02 0.266E-05 -.855E+02 -.548E+02 0.362E-12 0.920E+02 0.536E+01 0.000E+00 -.645E+01 0.409E-03 0.561E-07 -.422E-03 -.495E+02 -.266E-05 0.855E+02 0.548E+02 -.417E-12 -.920E+02 -.536E+01 0.000E+00 0.645E+01 -.409E-03 -.561E-07 0.422E-03 -.337E+02 0.299E+02 -.478E+02 0.379E+02 -.320E+02 0.530E+02 -.421E+01 0.214E+01 -.513E+01 -.189E-04 0.139E-03 -.763E-04 0.337E+02 0.299E+02 0.478E+02 -.379E+02 -.320E+02 -.530E+02 0.421E+01 0.214E+01 0.513E+01 0.190E-04 0.139E-03 0.762E-04 0.337E+02 -.299E+02 0.478E+02 -.379E+02 0.320E+02 -.530E+02 0.421E+01 -.214E+01 0.513E+01 0.189E-04 -.139E-03 0.763E-04 -.337E+02 -.299E+02 -.478E+02 0.379E+02 0.320E+02 0.530E+02 -.421E+01 -.214E+01 -.513E+01 -.190E-04 -.139E-03 -.762E-04 0.417E+02 0.629E+02 0.226E+02 -.459E+02 -.687E+02 -.248E+02 0.425E+01 0.584E+01 0.227E+01 0.306E-04 0.258E-03 -.134E-03 -.417E+02 0.629E+02 -.226E+02 0.459E+02 -.687E+02 0.248E+02 -.425E+01 0.584E+01 -.227E+01 -.306E-04 0.258E-03 0.134E-03 -.417E+02 -.629E+02 -.226E+02 0.459E+02 0.687E+02 0.248E+02 -.425E+01 -.584E+01 -.227E+01 -.306E-04 -.258E-03 0.134E-03 0.417E+02 -.629E+02 0.226E+02 -.459E+02 0.687E+02 -.248E+02 0.425E+01 -.584E+01 0.227E+01 0.306E-04 -.258E-03 -.134E-03 -.589E+02 -.160E+02 0.522E+02 0.655E+02 0.151E+02 -.568E+02 -.653E+01 0.935E+00 0.463E+01 -.145E-03 0.153E-03 0.221E-03 0.589E+02 -.160E+02 -.522E+02 -.655E+02 0.151E+02 0.568E+02 0.653E+01 0.935E+00 -.463E+01 0.145E-03 0.153E-03 -.221E-03 0.589E+02 0.160E+02 -.522E+02 -.655E+02 -.151E+02 0.568E+02 0.653E+01 -.935E+00 -.463E+01 0.145E-03 -.153E-03 -.221E-03 -.589E+02 0.160E+02 0.522E+02 0.655E+02 -.151E+02 -.568E+02 -.653E+01 -.935E+00 0.463E+01 -.145E-03 -.153E-03 0.221E-03 -.311E+02 -.467E+02 -.252E+02 0.336E+02 0.503E+02 0.320E+02 -.253E+01 -.359E+01 -.668E+01 -.311E-03 -.274E-04 -.351E-04 0.311E+02 -.467E+02 0.252E+02 -.336E+02 0.503E+02 -.320E+02 0.253E+01 -.359E+01 0.668E+01 0.311E-03 -.274E-04 0.351E-04 0.311E+02 0.467E+02 0.252E+02 -.336E+02 -.503E+02 -.320E+02 0.253E+01 0.359E+01 0.668E+01 0.311E-03 0.274E-04 0.351E-04 -.311E+02 0.467E+02 -.252E+02 0.336E+02 -.503E+02 0.320E+02 -.253E+01 0.359E+01 -.668E+01 -.311E-03 0.274E-04 -.351E-04 -.482E+02 0.289E+02 0.670E+02 0.534E+02 -.297E+02 -.736E+02 -.514E+01 0.803E+00 0.660E+01 0.459E-03 0.125E-03 -.766E-03 0.482E+02 0.289E+02 -.670E+02 -.534E+02 -.297E+02 0.736E+02 0.514E+01 0.803E+00 -.660E+01 -.459E-03 0.125E-03 0.766E-03 0.482E+02 -.289E+02 -.670E+02 -.534E+02 0.297E+02 0.736E+02 0.514E+01 -.803E+00 -.660E+01 -.459E-03 -.125E-03 0.766E-03 -.482E+02 -.289E+02 0.670E+02 0.534E+02 0.297E+02 -.736E+02 -.514E+01 -.803E+00 0.660E+01 0.459E-03 -.125E-03 -.766E-03 -.328E+02 0.487E+02 -.219E+02 0.358E+02 -.526E+02 0.282E+02 -.295E+01 0.386E+01 -.626E+01 0.153E-03 -.232E-03 0.357E-03 0.328E+02 0.487E+02 0.219E+02 -.358E+02 -.526E+02 -.282E+02 0.295E+01 0.386E+01 0.626E+01 -.153E-03 -.232E-03 -.357E-03 0.328E+02 -.487E+02 0.219E+02 -.358E+02 0.526E+02 -.282E+02 0.295E+01 -.386E+01 0.626E+01 -.153E-03 0.232E-03 -.357E-03 -.328E+02 -.487E+02 -.219E+02 0.358E+02 0.526E+02 0.282E+02 -.295E+01 -.386E+01 -.626E+01 0.153E-03 0.232E-03 0.357E-03 -.259E+01 0.799E+02 -.897E+00 0.322E+01 -.875E+02 0.123E+00 -.665E+00 0.764E+01 0.789E+00 -.285E-04 0.161E-03 -.786E-04 0.259E+01 0.799E+02 0.897E+00 -.322E+01 -.875E+02 -.123E+00 0.665E+00 0.764E+01 -.789E+00 0.284E-04 0.161E-03 0.786E-04 0.259E+01 -.799E+02 0.897E+00 -.322E+01 0.875E+02 -.123E+00 0.665E+00 -.764E+01 -.789E+00 0.285E-04 -.161E-03 0.786E-04 -.259E+01 -.799E+02 -.897E+00 0.322E+01 0.875E+02 0.123E+00 -.665E+00 -.764E+01 0.789E+00 -.284E-04 -.161E-03 -.786E-04 0.460E+02 -.124E+02 0.205E+02 -.530E+02 0.143E+02 -.241E+02 0.688E+01 -.191E+01 0.361E+01 0.107E-03 0.647E-04 0.192E-03 -.460E+02 -.124E+02 -.205E+02 0.530E+02 0.143E+02 0.241E+02 -.688E+01 -.191E+01 -.361E+01 -.107E-03 0.646E-04 -.192E-03 -.460E+02 0.124E+02 -.205E+02 0.530E+02 -.143E+02 0.241E+02 -.688E+01 0.191E+01 -.361E+01 -.107E-03 -.647E-04 -.192E-03 0.460E+02 0.124E+02 0.205E+02 -.530E+02 -.143E+02 -.241E+02 0.688E+01 0.191E+01 0.361E+01 0.107E-03 -.646E-04 0.192E-03 -.596E+02 0.425E-05 0.150E+02 0.669E+02 -.150E-11 -.175E+02 -.716E+01 0.000E+00 0.245E+01 -.780E-03 -.261E-07 0.256E-03 0.596E+02 -.425E-05 -.150E+02 -.669E+02 0.143E-11 0.175E+02 0.716E+01 0.000E+00 -.245E+01 0.780E-03 0.261E-07 -.256E-03 0.120E+02 -.139E-06 -.786E+02 -.123E+02 -.359E-12 0.867E+02 0.312E+00 0.000E+00 -.808E+01 -.140E-04 0.330E-07 -.671E-03 -.120E+02 0.139E-06 0.786E+02 0.123E+02 0.322E-12 -.867E+02 -.312E+00 0.000E+00 0.808E+01 0.140E-04 -.330E-07 0.671E-03 ----------------------------------------------------------------------------------------------- -.533E-10 -.468E-10 0.165E-09 0.233E-12 -.695E-12 0.213E-12 0.204E-13 0.222E-15 0.124E-13 -.167E-10 -.691E-11 -.739E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45578 0.00000 3.94365 -0.009115 0.000000 -0.041325 5.45206 0.00000 5.34255 0.009115 0.000000 0.041325 2.90677 0.00000 8.62758 -0.002491 0.000000 0.037126 16.00107 0.00000 0.65861 0.002491 0.000000 -0.037126 22.93424 4.90106 7.77139 -0.011043 0.019491 -0.010806 15.77453 4.90106 1.35143 0.011043 0.019491 0.010806 5.87407 3.03546 1.43312 0.011043 -0.019491 0.010806 13.03377 3.03546 7.85308 -0.011043 -0.019491 -0.010806 9.45392 0.00000 4.64310 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.50369 3.96826 4.68394 -0.000000 0.000000 -0.000000 14.40415 3.96826 4.60225 -0.000000 0.000000 -0.000000 19.62579 4.00490 2.18671 -0.019963 0.005845 -0.026984 19.08298 4.00490 6.93611 0.019963 0.005845 0.026984 9.18252 3.93163 7.01780 0.019963 -0.005845 0.026984 9.72532 3.93163 2.26840 -0.019963 -0.005845 -0.026984 21.26372 5.24882 4.70799 -0.071418 -0.105236 0.033716 17.44505 5.24882 4.41483 0.071418 -0.105236 -0.033716 7.54458 2.68771 4.49652 0.071418 0.105236 -0.033716 11.36326 2.68771 4.78968 -0.071418 0.105236 0.033716 16.99083 2.73515 9.22745 0.012092 0.014285 -0.014643 21.71794 2.73515 -0.10464 -0.012092 0.014285 0.014643 11.81748 5.20138 -0.02295 -0.012092 -0.014285 0.014643 7.09036 5.20138 9.30914 0.012092 -0.014285 -0.014643 3.93578 0.00000 2.43818 -0.025494 0.000000 0.007817 14.97206 0.00000 6.84802 0.025494 0.000000 -0.007817 2.13892 0.00000 5.52599 0.020617 0.000000 0.021043 16.76892 0.00000 3.76020 -0.020617 0.000000 -0.021043 23.35921 6.15908 1.13683 -0.017673 -0.006749 -0.005674 15.34956 6.15908 7.98599 0.017673 -0.006749 0.005674 5.44910 1.77745 8.06768 0.017673 0.006749 0.005674 13.45875 1.77745 1.21852 -0.017673 0.006749 -0.005674 20.36996 3.87741 8.50781 0.001097 -0.016684 -0.026795 18.33881 3.87741 0.61501 -0.001097 -0.016684 0.026795 8.43835 4.05912 0.69670 -0.001097 0.016684 0.026795 10.46949 4.05912 8.58950 0.001097 0.016684 -0.026795 20.88655 4.13183 3.81235 -0.042808 0.001439 0.023749 17.82222 4.13183 5.31047 0.042808 0.001439 -0.023749 7.92176 3.80469 5.39216 0.042808 -0.001439 -0.023749 10.98608 3.80469 3.89404 -0.042808 -0.001439 0.023749 20.64808 5.07341 6.03652 0.025222 0.000647 -0.036887 18.06069 5.07341 3.08630 -0.025222 0.000647 0.036887 8.16023 2.86311 3.16799 -0.025222 -0.000647 0.036887 10.74761 2.86311 6.11821 0.025222 -0.000647 -0.036887 20.83115 6.54818 4.09595 -0.000747 0.029976 -0.051095 17.87762 6.54818 5.02687 0.000747 0.029976 0.051095 7.97716 1.38834 5.10856 0.000747 -0.029976 0.051095 10.93069 1.38834 4.17764 -0.000747 -0.029976 -0.051095 20.29064 1.45607 8.73765 -0.036910 -0.052981 0.020632 18.41813 1.45607 0.38517 0.036910 -0.052981 -0.020632 8.51767 6.48046 0.46686 0.036910 0.052981 -0.020632 10.39017 6.48046 8.81934 -0.036910 0.052981 0.020632 21.18457 2.91598 1.27206 -0.008916 -0.020398 0.083731 17.52420 2.91598 7.85076 0.008916 -0.020398 -0.083731 7.62373 5.02054 7.93245 0.008916 0.020398 -0.083731 11.28411 5.02054 1.35375 -0.008916 0.020398 0.083731 22.74587 5.31642 4.85211 0.071724 0.049229 -0.011692 15.96291 5.31642 4.27071 -0.071724 0.049229 0.011692 6.06244 2.62010 4.35240 -0.071724 -0.049229 0.011692 12.84540 2.62010 4.93380 0.071724 -0.049229 -0.011692 3.38365 2.65582 0.06702 0.071179 0.021850 0.027684 15.52420 2.65582 9.21918 -0.071179 0.021850 -0.027684 25.42466 5.28070 9.13749 -0.071179 -0.021850 -0.027684 13.28411 5.28070 -0.01467 0.071179 -0.021850 0.027684 0.82067 0.00000 1.89539 -0.149656 0.000000 -0.115598 18.08717 0.00000 7.39081 0.149656 0.000000 0.115598 9.97858 0.00000 6.61193 -0.116797 0.000000 -0.050219 8.92927 0.00000 2.67427 0.116797 0.000000 0.050219 3.57543 2.68624 6.00140 -0.071850 -0.073837 -0.023020 15.33241 2.68624 3.28480 0.071850 -0.073837 0.023020 25.23287 5.25029 3.20311 0.071850 0.073837 0.023020 13.47590 5.25029 5.91971 -0.071850 0.073837 -0.023020 20.35592 5.79751 1.43114 -0.030623 -0.046642 -0.066028 18.35285 5.79751 7.69168 0.030623 -0.046642 0.066028 8.45239 2.13901 7.77337 0.030623 0.046642 0.066028 10.45545 2.13901 1.51283 -0.030623 0.046642 -0.066028 19.70307 2.18648 6.15652 -0.044524 0.029319 -0.073904 19.00570 2.18648 2.96630 0.044524 0.029319 0.073904 9.10524 5.75004 3.04799 0.044524 -0.029319 0.073904 9.80260 5.75004 6.23821 -0.044524 -0.029319 -0.073904 3.60141 3.00177 3.11303 0.058720 -0.085051 0.025840 15.30643 3.00177 6.17317 -0.058720 -0.085051 -0.025840 25.20689 4.93475 6.09148 -0.058720 0.085051 -0.025840 13.50188 4.93475 3.03134 0.058720 0.085051 0.025840 12.20444 0.00000 7.94896 -0.114235 0.000000 0.068203 6.70340 0.00000 1.33724 0.114235 0.000000 -0.068203 1.78547 0.00000 2.08004 0.085487 0.000000 0.015071 17.12237 0.00000 7.20616 -0.085487 0.000000 -0.015071 0.37621 0.00000 2.75721 -0.009367 0.000000 0.139772 18.53163 0.00000 6.52898 0.009367 0.000000 -0.139772 10.88086 0.00000 7.03947 0.026499 0.000000 0.008421 8.02698 0.00000 2.24673 -0.026499 0.000000 -0.008421 9.36005 0.00000 7.36286 0.055819 0.000000 -0.061203 9.54780 0.00000 1.92334 -0.055819 0.000000 0.061203 4.17785 2.35224 6.73592 0.002785 0.034122 0.017570 14.72999 2.35224 2.55028 -0.002785 0.034122 -0.017570 24.63045 5.58429 2.46859 -0.002785 -0.034122 -0.017570 14.07832 5.58429 6.65423 0.002785 -0.034122 0.017570 3.03183 1.90505 5.71361 0.049545 0.056760 0.056822 15.87602 1.90505 3.57259 -0.049545 0.056760 -0.056822 25.77648 6.03147 3.49090 -0.049545 -0.056760 -0.056822 12.93229 6.03147 5.63192 0.049545 -0.056760 0.056822 21.16620 5.68557 0.88392 0.003195 -0.003191 0.013263 17.54257 5.68557 8.23890 -0.003195 -0.003191 -0.013263 7.64210 2.25095 8.32059 -0.003195 0.003191 -0.013263 11.26574 2.25095 0.96561 0.003195 0.003191 0.013263 20.68736 6.23562 2.24880 -0.013937 0.046603 0.098010 18.02141 6.23562 6.87402 0.013937 0.046603 -0.098010 8.12094 1.70091 6.95571 0.013937 -0.046603 -0.098010 10.78690 1.70091 2.33049 -0.013937 -0.046603 0.098010 20.31611 2.08959 5.40565 0.085204 0.020980 -0.016741 18.39266 2.08959 3.71717 -0.085204 0.020980 0.016741 8.49219 5.84694 3.79886 -0.085204 -0.020980 0.016741 10.41565 5.84694 5.48734 0.085204 -0.020980 -0.016741 20.09324 1.70299 6.92364 0.007388 -0.066815 0.017738 18.61553 1.70299 2.19917 -0.007388 -0.066815 -0.017738 8.71507 6.23353 2.28086 -0.007388 0.066815 -0.017738 10.19277 6.23353 7.00534 0.007388 0.066815 0.017738 3.67916 2.02006 3.00649 -0.006114 0.046545 0.026558 15.22868 2.02006 6.27971 0.006114 0.046545 -0.026558 25.12915 5.91646 6.19802 0.006114 -0.046545 -0.026558 13.57962 5.91646 2.92480 -0.006114 -0.046545 0.026558 22.55263 3.22436 2.50173 -0.022746 0.003069 -0.010069 16.15614 3.22436 6.62109 0.022746 0.003069 0.010069 6.25567 4.71217 6.70278 0.022746 -0.003069 0.010069 12.65217 4.71217 2.58342 -0.022746 -0.003069 -0.010069 13.14891 0.00000 7.65470 0.125876 0.000000 -0.040959 5.75893 0.00000 1.63149 -0.125876 0.000000 0.040959 12.19104 0.00000 8.93138 0.003198 0.000000 -0.035607 6.71680 0.00000 0.35482 -0.003198 0.000000 0.035607 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0516686050 eV energy without entropy= -689.0516686050 energy(sigma->0) = -689.05166861 d Force = 0.2482414E-02[ 0.236E-02, 0.261E-02] d Energy = 0.2590807E-02-0.108E-03 d Force = 0.1069571E+01[ 0.107E+01, 0.107E+01] d Ewald = 0.9703790E+00 0.992E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002591 1 .order -0.002559 -0.002685 -0.002434 (g-gl).g = 0.465E-01 g.g = 0.463E-01 gl.gl = 0.189E-01 g(Force) = 0.435E-01 g(Stress)= 0.287E-02 ortho = 0.158E-03 gamma = 2.46166 trial = 0.05747 opt step = 0.22987 (harmonic = 0.61429) maximal distance =0.00778605 next E = -689.063429 (d E = -0.01435) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2866647E-02 (-0.1923492E+00) number of electron 560.0000020 magnetization augmentation part 35.1254995 magnetization free energy = -0.676295108697E+03 energy without entropy= -0.676295108697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3881900E-02 (-0.4538323E-02) number of electron 560.0000020 magnetization augmentation part 35.1258031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8892 0.8892 free energy = -0.676298990597E+03 energy without entropy= -0.676298990597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1785148E-03 (-0.8624073E-04) number of electron 560.0000020 magnetization augmentation part 35.1255081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 1.1204 1.4470 free energy = -0.676298812082E+03 energy without entropy= -0.676298812082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3248020E-04 (-0.5350982E-04) number of electron 560.0000020 magnetization augmentation part 35.1253434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3603 2.1152 0.9828 0.9828 free energy = -0.676298779602E+03 energy without entropy= -0.676298779602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.4540241E-05 (-0.7979900E-05) number of electron 560.0000020 magnetization augmentation part 35.1253434 magnetization free energy = -0.676298784142E+03 energy without entropy= -0.676298784142E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2634 2 -35.2634 3 -34.9550 4 -34.9550 5 -34.8140 6 -34.8140 7 -34.8140 8 -34.8140 9 -38.8258 10 -38.9799 11 -38.8091 12 -38.8091 13 -38.8323 14 -38.8323 15 -38.8323 16 -38.8323 17 -94.9673 18 -94.9673 19 -94.9673 20 -94.9673 21 -94.7275 22 -94.7275 23 -94.7275 24 -94.7275 25 -93.7299 26 -93.7299 27 -93.2030 28 -93.2030 29 -93.0379 30 -93.0379 31 -93.0379 32 -93.0379 33 -74.3074 34 -74.3074 35 -74.3074 36 -74.3074 37 -74.4839 38 -74.4839 39 -74.4839 40 -74.4839 41 -74.4552 42 -74.4553 43 -74.4552 44 -74.4553 45 -74.6365 46 -74.6365 47 -74.6365 48 -74.6365 49 -74.4929 50 -74.4929 51 -74.4929 52 -74.4929 53 -74.3771 54 -74.3771 55 -74.3771 56 -74.3771 57 -74.5604 58 -74.5605 59 -74.5604 60 -74.5605 61 -74.0628 62 -74.0629 63 -74.0628 64 -74.0629 65 -74.9527 66 -74.9527 67 -74.5384 68 -74.5384 69 -74.8905 70 -74.8905 71 -74.8905 72 -74.8905 73 -74.8291 74 -74.8291 75 -74.8291 76 -74.8291 77 -75.0988 78 -75.0988 79 -75.0988 80 -75.0988 81 -74.9400 82 -74.9400 83 -74.9400 84 -74.9400 85 -74.8267 86 -74.8267 87 -38.4726 88 -38.4726 89 -38.8518 90 -38.8518 91 -37.7082 92 -37.7082 93 -38.6265 94 -38.6265 95 -38.0211 96 -38.0212 97 -38.0211 98 -38.0212 99 -38.3430 100 -38.3430 101 -38.3430 102 -38.3430 103 -38.2948 104 -38.2948 105 -38.2948 106 -38.2948 107 -38.4341 108 -38.4341 109 -38.4341 110 -38.4341 111 -38.8524 112 -38.8523 113 -38.8524 114 -38.8523 115 -38.5257 116 -38.5256 117 -38.5257 118 -38.5256 119 -38.4379 120 -38.4378 121 -38.4379 122 -38.4378 123 -38.2734 124 -38.2735 125 -38.2734 126 -38.2735 127 -38.3711 128 -38.3711 129 -38.4556 130 -38.4556 E-fermi : -0.0153 XC(G=0): -8.6847 alpha+bet : -7.9396 Fermi energy: -0.0153145605 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9881 2.00000 2 -27.9881 2.00000 3 -27.6944 2.00000 4 -27.6944 2.00000 5 -27.5510 2.00000 6 -27.5509 2.00000 7 -27.5438 2.00000 8 -27.5436 2.00000 9 -23.4353 2.00000 10 -23.4248 2.00000 11 -23.3733 2.00000 12 -23.3690 2.00000 13 -23.1752 2.00000 14 -23.1700 2.00000 15 -23.1107 2.00000 16 -23.1061 2.00000 17 -19.8874 2.00000 18 -19.8487 2.00000 19 -19.8325 2.00000 20 -19.7951 2.00000 21 -19.7404 2.00000 22 -19.7120 2.00000 23 -19.7078 2.00000 24 -19.7073 2.00000 25 -19.6351 2.00000 26 -19.6284 2.00000 27 -19.6215 2.00000 28 -19.6045 2.00000 29 -19.6041 2.00000 30 -19.5976 2.00000 31 -19.5596 2.00000 32 -19.5558 2.00000 33 -19.4926 2.00000 34 -19.4899 2.00000 35 -19.4549 2.00000 36 -19.4478 2.00000 37 -19.2676 2.00000 38 -19.2217 2.00000 39 -19.1927 2.00000 40 -19.1832 2.00000 41 -19.1756 2.00000 42 -19.1746 2.00000 43 -19.1632 2.00000 44 -19.1598 2.00000 45 -19.1453 2.00000 46 -19.1180 2.00000 47 -19.1038 2.00000 48 -19.0631 2.00000 49 -19.0398 2.00000 50 -19.0352 2.00000 51 -19.0111 2.00000 52 -18.9833 2.00000 53 -18.9791 2.00000 54 -18.9694 2.00000 55 -18.9152 2.00000 56 -18.9086 2.00000 57 -18.9004 2.00000 58 -18.8956 2.00000 59 -18.8670 2.00000 60 -18.8427 2.00000 61 -18.8046 2.00000 62 -18.7774 2.00000 63 -13.4044 2.00000 64 -13.4027 2.00000 65 -12.8281 2.00000 66 -12.8215 2.00000 67 -12.7752 2.00000 68 -12.7717 2.00000 69 -12.6709 2.00000 70 -12.6671 2.00000 71 -11.5064 2.00000 72 -11.5061 2.00000 73 -11.4955 2.00000 74 -11.4936 2.00000 75 -11.4588 2.00000 76 -11.4587 2.00000 77 -11.2283 2.00000 78 -11.2269 2.00000 79 -11.2007 2.00000 80 -11.1959 2.00000 81 -11.1876 2.00000 82 -11.1873 2.00000 83 -11.1390 2.00000 84 -11.1299 2.00000 85 -11.1038 2.00000 86 -11.0973 2.00000 87 -11.0716 2.00000 88 -11.0678 2.00000 89 -11.0483 2.00000 90 -11.0429 2.00000 91 -11.0425 2.00000 92 -11.0389 2.00000 93 -11.0256 2.00000 94 -11.0246 2.00000 95 -9.4417 2.00000 96 -9.2681 2.00000 97 -9.2529 2.00000 98 -9.1073 2.00000 99 -9.0647 2.00000 100 -8.8665 2.00000 101 -8.8498 2.00000 102 -8.6941 2.00000 103 -7.9766 2.00000 104 -7.8127 2.00000 105 -7.7938 2.00000 106 -7.6667 2.00000 107 -7.6638 2.00000 108 -7.6267 2.00000 109 -7.5894 2.00000 110 -7.5892 2.00000 111 -7.5306 2.00000 112 -7.4980 2.00000 113 -7.4845 2.00000 114 -7.4520 2.00000 115 -7.4004 2.00000 116 -7.3979 2.00000 117 -7.3816 2.00000 118 -7.3419 2.00000 119 -7.3134 2.00000 120 -7.3040 2.00000 121 -7.2949 2.00000 122 -7.2678 2.00000 123 -7.1794 2.00000 124 -7.0559 2.00000 125 -7.0175 2.00000 126 -6.9725 2.00000 127 -6.9536 2.00000 128 -6.8613 2.00000 129 -6.7731 2.00000 130 -6.7622 2.00000 131 -6.6436 2.00000 132 -6.6433 2.00000 133 -6.6318 2.00000 134 -6.5861 2.00000 135 -6.5698 2.00000 136 -6.4619 2.00000 137 -6.3874 2.00000 138 -6.3788 2.00000 139 -6.3299 2.00000 140 -6.2410 2.00000 141 -6.2368 2.00000 142 -6.2170 2.00000 143 -6.0864 2.00000 144 -6.0772 2.00000 145 -5.9723 2.00000 146 -5.9642 2.00000 147 -5.7700 2.00000 148 -5.7295 2.00000 149 -5.3018 2.00000 150 -5.2678 2.00000 151 -5.0840 2.00000 152 -5.0476 2.00000 153 -4.8983 2.00000 154 -4.8790 2.00000 155 -4.8404 2.00000 156 -4.7913 2.00000 157 -4.7525 2.00000 158 -4.6302 2.00000 159 -4.5212 2.00000 160 -4.5190 2.00000 161 -4.5136 2.00000 162 -4.4407 2.00000 163 -4.3914 2.00000 164 -4.3453 2.00000 165 -4.3332 2.00000 166 -4.2782 2.00000 167 -4.1680 2.00000 168 -4.1573 2.00000 169 -3.7578 2.00000 170 -3.7430 2.00000 171 -3.7279 2.00000 172 -3.6489 2.00000 173 -3.6247 2.00000 174 -3.6013 2.00000 175 -3.5282 2.00000 176 -3.5027 2.00000 177 -3.4640 2.00000 178 -3.4288 2.00000 179 -3.4023 2.00000 180 -3.3241 2.00000 181 -3.2803 2.00000 182 -3.2721 2.00000 183 -3.2680 2.00000 184 -3.2486 2.00000 185 -3.1877 2.00000 186 -3.1820 2.00000 187 -3.1583 2.00000 188 -3.1320 2.00000 189 -3.1245 2.00000 190 -3.0917 2.00000 191 -3.0409 2.00000 192 -2.9938 2.00000 193 -2.9611 2.00000 194 -2.9292 2.00000 195 -2.9164 2.00000 196 -2.8602 2.00000 197 -2.8380 2.00000 198 -2.8352 2.00000 199 -2.8227 2.00000 200 -2.7714 2.00000 201 -2.7635 2.00000 202 -2.6741 2.00000 203 -2.6168 2.00000 204 -2.6097 2.00000 205 -2.5707 2.00000 206 -2.5582 2.00000 207 -2.5401 2.00000 208 -2.5061 2.00000 209 -2.4115 2.00000 210 -2.3983 2.00000 211 -2.2866 2.00000 212 -2.2533 2.00000 213 -2.2232 2.00000 214 -2.2156 2.00000 215 -2.1661 2.00000 216 -2.1508 2.00000 217 -2.1437 2.00000 218 -2.1054 2.00000 219 -2.0552 2.00000 220 -2.0055 2.00000 221 -1.9524 2.00000 222 -1.9323 2.00000 223 -1.9082 2.00000 224 -1.8160 2.00000 225 -1.7465 2.00000 226 -1.7410 2.00000 227 -1.7141 2.00000 228 -1.6773 2.00000 229 -1.5633 2.00000 230 -1.5563 2.00000 231 -1.5192 2.00000 232 -1.5055 2.00000 233 -1.4805 2.00000 234 -1.4802 2.00000 235 -1.3529 2.00000 236 -1.3280 2.00000 237 -1.2739 2.00000 238 -1.2461 2.00000 239 -1.1940 2.00000 240 -1.1868 2.00000 241 -1.1867 2.00000 242 -1.1610 2.00000 243 -1.1458 2.00000 244 -1.1370 2.00000 245 -1.1207 2.00000 246 -1.0824 2.00000 247 -1.0672 2.00000 248 -1.0384 2.00000 249 -1.0320 2.00000 250 -1.0311 2.00000 251 -1.0052 2.00000 252 -0.9798 2.00000 253 -0.9406 2.00000 254 -0.9380 2.00000 255 -0.9341 2.00000 256 -0.9237 2.00000 257 -0.9018 2.00000 258 -0.8842 2.00000 259 -0.8775 2.00000 260 -0.8709 2.00000 261 -0.8502 2.00000 262 -0.8291 2.00000 263 -0.8048 2.00000 264 -0.8047 2.00000 265 -0.7727 2.00000 266 -0.7715 2.00000 267 -0.7447 2.00000 268 -0.7257 2.00000 269 -0.7150 2.00000 270 -0.7114 2.00000 271 -0.6541 2.00000 272 -0.6301 2.00000 273 -0.6233 2.00000 274 -0.6220 2.00000 275 -0.5776 2.00000 276 -0.5637 2.00000 277 -0.5626 2.00000 278 -0.5338 2.00000 279 -0.2990 2.00000 280 -0.2939 2.00000 281 4.6977 0.00000 282 5.8337 0.00000 283 6.0600 0.00000 284 6.3536 0.00000 285 6.4905 0.00000 286 6.6355 0.00000 287 6.7004 0.00000 288 6.7235 0.00000 289 6.8795 0.00000 290 6.9723 0.00000 291 7.0775 0.00000 292 7.1185 0.00000 293 7.1498 0.00000 294 7.2588 0.00000 295 7.2923 0.00000 296 7.3358 0.00000 297 7.3735 0.00000 298 7.4966 0.00000 299 7.5582 0.00000 300 7.6520 0.00000 301 7.6807 0.00000 302 7.7048 0.00000 303 7.7381 0.00000 304 7.7907 0.00000 305 7.8151 0.00000 306 7.8742 0.00000 307 7.8964 0.00000 308 7.9237 0.00000 309 7.9597 0.00000 310 8.0282 0.00000 311 8.0528 0.00000 312 8.0958 0.00000 313 8.1044 0.00000 314 8.1358 0.00000 315 8.1613 0.00000 316 8.1692 0.00000 317 8.2018 0.00000 318 8.2101 0.00000 319 8.2386 0.00000 320 8.2664 0.00000 321 8.2804 0.00000 322 8.3524 0.00000 323 8.3525 0.00000 324 8.4469 0.00000 325 8.4566 0.00000 326 8.4662 0.00000 327 8.5118 0.00000 328 8.5583 0.00000 329 8.5990 0.00000 330 8.6622 0.00000 331 8.6644 0.00000 332 8.6727 0.00000 333 8.6832 0.00000 334 8.7388 0.00000 335 8.7502 0.00000 336 8.7862 0.00000 337 8.8248 0.00000 338 8.8552 0.00000 339 8.9100 0.00000 340 8.9218 0.00000 341 8.9379 0.00000 342 8.9875 0.00000 343 9.0048 0.00000 344 9.0285 0.00000 345 9.0359 0.00000 346 9.0783 0.00000 347 9.1243 0.00000 348 9.1491 0.00000 349 9.1647 0.00000 350 9.2008 0.00000 351 9.2345 0.00000 352 9.3111 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9881 2.00000 2 -27.9881 2.00000 3 -27.6944 2.00000 4 -27.6944 2.00000 5 -27.5510 2.00000 6 -27.5510 2.00000 7 -27.5437 2.00000 8 -27.5437 2.00000 9 -23.4346 2.00000 10 -23.4257 2.00000 11 -23.3741 2.00000 12 -23.3682 2.00000 13 -23.1757 2.00000 14 -23.1695 2.00000 15 -23.1101 2.00000 16 -23.1067 2.00000 17 -19.8873 2.00000 18 -19.8476 2.00000 19 -19.8328 2.00000 20 -19.7977 2.00000 21 -19.7340 2.00000 22 -19.7181 2.00000 23 -19.7087 2.00000 24 -19.7032 2.00000 25 -19.6368 2.00000 26 -19.6330 2.00000 27 -19.6225 2.00000 28 -19.6099 2.00000 29 -19.6029 2.00000 30 -19.5871 2.00000 31 -19.5614 2.00000 32 -19.5549 2.00000 33 -19.4914 2.00000 34 -19.4912 2.00000 35 -19.4513 2.00000 36 -19.4510 2.00000 37 -19.2655 2.00000 38 -19.2240 2.00000 39 -19.1923 2.00000 40 -19.1847 2.00000 41 -19.1798 2.00000 42 -19.1737 2.00000 43 -19.1693 2.00000 44 -19.1556 2.00000 45 -19.1473 2.00000 46 -19.1150 2.00000 47 -19.0941 2.00000 48 -19.0584 2.00000 49 -19.0488 2.00000 50 -19.0339 2.00000 51 -19.0126 2.00000 52 -18.9841 2.00000 53 -18.9791 2.00000 54 -18.9694 2.00000 55 -18.9161 2.00000 56 -18.9076 2.00000 57 -18.8994 2.00000 58 -18.8961 2.00000 59 -18.8671 2.00000 60 -18.8425 2.00000 61 -18.8044 2.00000 62 -18.7777 2.00000 63 -13.4035 2.00000 64 -13.4035 2.00000 65 -12.8253 2.00000 66 -12.8246 2.00000 67 -12.7738 2.00000 68 -12.7730 2.00000 69 -12.6690 2.00000 70 -12.6686 2.00000 71 -11.5065 2.00000 72 -11.5062 2.00000 73 -11.4949 2.00000 74 -11.4942 2.00000 75 -11.4588 2.00000 76 -11.4586 2.00000 77 -11.2277 2.00000 78 -11.2275 2.00000 79 -11.1995 2.00000 80 -11.1990 2.00000 81 -11.1872 2.00000 82 -11.1867 2.00000 83 -11.1347 2.00000 84 -11.1346 2.00000 85 -11.1003 2.00000 86 -11.1002 2.00000 87 -11.0696 2.00000 88 -11.0696 2.00000 89 -11.0466 2.00000 90 -11.0463 2.00000 91 -11.0401 2.00000 92 -11.0399 2.00000 93 -11.0251 2.00000 94 -11.0251 2.00000 95 -9.4285 2.00000 96 -9.3097 2.00000 97 -9.2315 2.00000 98 -9.1137 2.00000 99 -9.0215 2.00000 100 -8.9313 2.00000 101 -8.7997 2.00000 102 -8.7115 2.00000 103 -7.9633 2.00000 104 -7.8444 2.00000 105 -7.7947 2.00000 106 -7.6631 2.00000 107 -7.6421 2.00000 108 -7.6222 2.00000 109 -7.5899 2.00000 110 -7.5886 2.00000 111 -7.5400 2.00000 112 -7.5214 2.00000 113 -7.4329 2.00000 114 -7.4244 2.00000 115 -7.4209 2.00000 116 -7.4049 2.00000 117 -7.3746 2.00000 118 -7.3694 2.00000 119 -7.3124 2.00000 120 -7.3124 2.00000 121 -7.2799 2.00000 122 -7.2664 2.00000 123 -7.1517 2.00000 124 -7.0696 2.00000 125 -7.0149 2.00000 126 -7.0058 2.00000 127 -6.9618 2.00000 128 -6.9177 2.00000 129 -6.7361 2.00000 130 -6.7236 2.00000 131 -6.6879 2.00000 132 -6.6418 2.00000 133 -6.6015 2.00000 134 -6.5920 2.00000 135 -6.5319 2.00000 136 -6.4584 2.00000 137 -6.4236 2.00000 138 -6.3958 2.00000 139 -6.3053 2.00000 140 -6.2499 2.00000 141 -6.2279 2.00000 142 -6.2268 2.00000 143 -6.0815 2.00000 144 -6.0798 2.00000 145 -5.9725 2.00000 146 -5.9615 2.00000 147 -5.7592 2.00000 148 -5.7402 2.00000 149 -5.2907 2.00000 150 -5.2769 2.00000 151 -5.1027 2.00000 152 -5.0430 2.00000 153 -4.8998 2.00000 154 -4.8636 2.00000 155 -4.8429 2.00000 156 -4.7685 2.00000 157 -4.7203 2.00000 158 -4.6853 2.00000 159 -4.5409 2.00000 160 -4.5199 2.00000 161 -4.4493 2.00000 162 -4.4395 2.00000 163 -4.3855 2.00000 164 -4.3843 2.00000 165 -4.3141 2.00000 166 -4.3084 2.00000 167 -4.1764 2.00000 168 -4.1556 2.00000 169 -3.7678 2.00000 170 -3.7598 2.00000 171 -3.7045 2.00000 172 -3.6506 2.00000 173 -3.6287 2.00000 174 -3.5697 2.00000 175 -3.5610 2.00000 176 -3.5000 2.00000 177 -3.4758 2.00000 178 -3.4449 2.00000 179 -3.3734 2.00000 180 -3.3544 2.00000 181 -3.2846 2.00000 182 -3.2657 2.00000 183 -3.2513 2.00000 184 -3.2250 2.00000 185 -3.1854 2.00000 186 -3.1707 2.00000 187 -3.1643 2.00000 188 -3.1430 2.00000 189 -3.1202 2.00000 190 -3.0898 2.00000 191 -3.0487 2.00000 192 -2.9671 2.00000 193 -2.9644 2.00000 194 -2.9204 2.00000 195 -2.9158 2.00000 196 -2.8926 2.00000 197 -2.8751 2.00000 198 -2.8513 2.00000 199 -2.8045 2.00000 200 -2.7621 2.00000 201 -2.7017 2.00000 202 -2.6976 2.00000 203 -2.6172 2.00000 204 -2.5981 2.00000 205 -2.5720 2.00000 206 -2.5641 2.00000 207 -2.5232 2.00000 208 -2.5105 2.00000 209 -2.4246 2.00000 210 -2.3932 2.00000 211 -2.2760 2.00000 212 -2.2743 2.00000 213 -2.2044 2.00000 214 -2.1964 2.00000 215 -2.1782 2.00000 216 -2.1512 2.00000 217 -2.1417 2.00000 218 -2.1042 2.00000 219 -2.0815 2.00000 220 -2.0363 2.00000 221 -1.9339 2.00000 222 -1.9191 2.00000 223 -1.8922 2.00000 224 -1.8259 2.00000 225 -1.7483 2.00000 226 -1.7478 2.00000 227 -1.7091 2.00000 228 -1.6968 2.00000 229 -1.5552 2.00000 230 -1.5549 2.00000 231 -1.5146 2.00000 232 -1.5092 2.00000 233 -1.4894 2.00000 234 -1.4468 2.00000 235 -1.3470 2.00000 236 -1.3464 2.00000 237 -1.2773 2.00000 238 -1.2304 2.00000 239 -1.2027 2.00000 240 -1.1847 2.00000 241 -1.1833 2.00000 242 -1.1539 2.00000 243 -1.1494 2.00000 244 -1.1256 2.00000 245 -1.1175 2.00000 246 -1.0881 2.00000 247 -1.0858 2.00000 248 -1.0701 2.00000 249 -1.0135 2.00000 250 -1.0080 2.00000 251 -0.9991 2.00000 252 -0.9915 2.00000 253 -0.9688 2.00000 254 -0.9613 2.00000 255 -0.9193 2.00000 256 -0.9179 2.00000 257 -0.9031 2.00000 258 -0.8883 2.00000 259 -0.8788 2.00000 260 -0.8525 2.00000 261 -0.8456 2.00000 262 -0.8240 2.00000 263 -0.7913 2.00000 264 -0.7891 2.00000 265 -0.7810 2.00000 266 -0.7704 2.00000 267 -0.7566 2.00000 268 -0.7354 2.00000 269 -0.7144 2.00000 270 -0.7133 2.00000 271 -0.6869 2.00000 272 -0.6354 2.00000 273 -0.6338 2.00000 274 -0.6111 2.00000 275 -0.5695 2.00000 276 -0.5577 2.00000 277 -0.5551 2.00000 278 -0.5213 2.00000 279 -0.3071 2.00000 280 -0.3009 2.00000 281 5.0717 0.00000 282 5.2026 0.00000 283 6.1457 0.00000 284 6.2440 0.00000 285 6.5116 0.00000 286 6.6952 0.00000 287 6.7168 0.00000 288 6.7433 0.00000 289 6.9382 0.00000 290 7.0019 0.00000 291 7.1633 0.00000 292 7.2146 0.00000 293 7.2951 0.00000 294 7.3063 0.00000 295 7.3284 0.00000 296 7.3349 0.00000 297 7.4014 0.00000 298 7.5337 0.00000 299 7.5676 0.00000 300 7.6162 0.00000 301 7.6482 0.00000 302 7.6663 0.00000 303 7.7260 0.00000 304 7.7656 0.00000 305 7.7878 0.00000 306 7.8422 0.00000 307 7.9146 0.00000 308 7.9276 0.00000 309 7.9316 0.00000 310 7.9699 0.00000 311 7.9884 0.00000 312 8.0352 0.00000 313 8.0672 0.00000 314 8.0993 0.00000 315 8.1381 0.00000 316 8.1584 0.00000 317 8.1730 0.00000 318 8.2176 0.00000 319 8.2604 0.00000 320 8.2662 0.00000 321 8.3399 0.00000 322 8.3851 0.00000 323 8.3901 0.00000 324 8.4465 0.00000 325 8.4632 0.00000 326 8.5105 0.00000 327 8.5223 0.00000 328 8.5247 0.00000 329 8.5714 0.00000 330 8.5754 0.00000 331 8.6008 0.00000 332 8.6508 0.00000 333 8.6716 0.00000 334 8.7065 0.00000 335 8.7272 0.00000 336 8.7665 0.00000 337 8.8139 0.00000 338 8.8757 0.00000 339 8.9037 0.00000 340 8.9082 0.00000 341 8.9718 0.00000 342 8.9777 0.00000 343 9.0044 0.00000 344 9.0356 0.00000 345 9.0392 0.00000 346 9.0821 0.00000 347 9.1300 0.00000 348 9.1788 0.00000 349 9.1983 0.00000 350 9.2006 0.00000 351 9.2437 0.00000 352 9.2479 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9881 2.00000 2 -27.9881 2.00000 3 -27.6944 2.00000 4 -27.6944 2.00000 5 -27.5510 2.00000 6 -27.5509 2.00000 7 -27.5438 2.00000 8 -27.5436 2.00000 9 -23.4338 2.00000 10 -23.4265 2.00000 11 -23.3750 2.00000 12 -23.3673 2.00000 13 -23.1763 2.00000 14 -23.1689 2.00000 15 -23.1096 2.00000 16 -23.1073 2.00000 17 -19.8878 2.00000 18 -19.8485 2.00000 19 -19.8323 2.00000 20 -19.7948 2.00000 21 -19.7256 2.00000 22 -19.7184 2.00000 23 -19.7172 2.00000 24 -19.7068 2.00000 25 -19.6399 2.00000 26 -19.6336 2.00000 27 -19.6202 2.00000 28 -19.6065 2.00000 29 -19.5961 2.00000 30 -19.5960 2.00000 31 -19.5610 2.00000 32 -19.5538 2.00000 33 -19.4934 2.00000 34 -19.4895 2.00000 35 -19.4518 2.00000 36 -19.4507 2.00000 37 -19.2628 2.00000 38 -19.2257 2.00000 39 -19.1940 2.00000 40 -19.1844 2.00000 41 -19.1840 2.00000 42 -19.1791 2.00000 43 -19.1675 2.00000 44 -19.1535 2.00000 45 -19.1488 2.00000 46 -19.1079 2.00000 47 -19.0866 2.00000 48 -19.0557 2.00000 49 -19.0550 2.00000 50 -19.0377 2.00000 51 -19.0140 2.00000 52 -18.9838 2.00000 53 -18.9781 2.00000 54 -18.9702 2.00000 55 -18.9167 2.00000 56 -18.9067 2.00000 57 -18.8990 2.00000 58 -18.8965 2.00000 59 -18.8671 2.00000 60 -18.8424 2.00000 61 -18.8044 2.00000 62 -18.7779 2.00000 63 -13.4043 2.00000 64 -13.4027 2.00000 65 -12.8282 2.00000 66 -12.8216 2.00000 67 -12.7745 2.00000 68 -12.7721 2.00000 69 -12.6711 2.00000 70 -12.6666 2.00000 71 -11.5069 2.00000 72 -11.5059 2.00000 73 -11.4947 2.00000 74 -11.4944 2.00000 75 -11.4588 2.00000 76 -11.4586 2.00000 77 -11.2282 2.00000 78 -11.2269 2.00000 79 -11.2002 2.00000 80 -11.1970 2.00000 81 -11.1883 2.00000 82 -11.1871 2.00000 83 -11.1395 2.00000 84 -11.1292 2.00000 85 -11.1032 2.00000 86 -11.0985 2.00000 87 -11.0719 2.00000 88 -11.0674 2.00000 89 -11.0487 2.00000 90 -11.0425 2.00000 91 -11.0421 2.00000 92 -11.0395 2.00000 93 -11.0254 2.00000 94 -11.0249 2.00000 95 -9.4458 2.00000 96 -9.2570 2.00000 97 -9.2384 2.00000 98 -9.0868 2.00000 99 -9.0822 2.00000 100 -8.9013 2.00000 101 -8.8828 2.00000 102 -8.6465 2.00000 103 -7.9688 2.00000 104 -7.8287 2.00000 105 -7.8015 2.00000 106 -7.6797 2.00000 107 -7.6542 2.00000 108 -7.6203 2.00000 109 -7.6126 2.00000 110 -7.5740 2.00000 111 -7.5393 2.00000 112 -7.4626 2.00000 113 -7.4455 2.00000 114 -7.4442 2.00000 115 -7.4404 2.00000 116 -7.3916 2.00000 117 -7.3695 2.00000 118 -7.3483 2.00000 119 -7.3165 2.00000 120 -7.2919 2.00000 121 -7.2867 2.00000 122 -7.2851 2.00000 123 -7.1870 2.00000 124 -7.0726 2.00000 125 -7.0054 2.00000 126 -6.9833 2.00000 127 -6.9623 2.00000 128 -6.8795 2.00000 129 -6.7928 2.00000 130 -6.7731 2.00000 131 -6.6371 2.00000 132 -6.6345 2.00000 133 -6.5981 2.00000 134 -6.5736 2.00000 135 -6.5402 2.00000 136 -6.4735 2.00000 137 -6.4280 2.00000 138 -6.3953 2.00000 139 -6.3139 2.00000 140 -6.2375 2.00000 141 -6.2242 2.00000 142 -6.2237 2.00000 143 -6.0916 2.00000 144 -6.0729 2.00000 145 -5.9836 2.00000 146 -5.9469 2.00000 147 -5.7519 2.00000 148 -5.7491 2.00000 149 -5.3219 2.00000 150 -5.2295 2.00000 151 -5.1213 2.00000 152 -5.0389 2.00000 153 -4.9039 2.00000 154 -4.8979 2.00000 155 -4.7864 2.00000 156 -4.7798 2.00000 157 -4.7311 2.00000 158 -4.6485 2.00000 159 -4.5890 2.00000 160 -4.5145 2.00000 161 -4.4739 2.00000 162 -4.4092 2.00000 163 -4.3889 2.00000 164 -4.3482 2.00000 165 -4.3366 2.00000 166 -4.3224 2.00000 167 -4.1815 2.00000 168 -4.1534 2.00000 169 -3.7845 2.00000 170 -3.7345 2.00000 171 -3.7270 2.00000 172 -3.6591 2.00000 173 -3.6109 2.00000 174 -3.5971 2.00000 175 -3.5042 2.00000 176 -3.5036 2.00000 177 -3.4938 2.00000 178 -3.4250 2.00000 179 -3.3796 2.00000 180 -3.3691 2.00000 181 -3.3083 2.00000 182 -3.2656 2.00000 183 -3.2470 2.00000 184 -3.2225 2.00000 185 -3.2103 2.00000 186 -3.1542 2.00000 187 -3.1477 2.00000 188 -3.1399 2.00000 189 -3.1099 2.00000 190 -3.0867 2.00000 191 -3.0508 2.00000 192 -2.9970 2.00000 193 -2.9580 2.00000 194 -2.9450 2.00000 195 -2.8866 2.00000 196 -2.8801 2.00000 197 -2.8693 2.00000 198 -2.8375 2.00000 199 -2.7882 2.00000 200 -2.7671 2.00000 201 -2.7169 2.00000 202 -2.6762 2.00000 203 -2.6107 2.00000 204 -2.5856 2.00000 205 -2.5766 2.00000 206 -2.5701 2.00000 207 -2.5655 2.00000 208 -2.4949 2.00000 209 -2.4374 2.00000 210 -2.3845 2.00000 211 -2.2983 2.00000 212 -2.2511 2.00000 213 -2.1904 2.00000 214 -2.1885 2.00000 215 -2.1884 2.00000 216 -2.1633 2.00000 217 -2.1582 2.00000 218 -2.1002 2.00000 219 -2.0403 2.00000 220 -2.0018 2.00000 221 -1.9686 2.00000 222 -1.9263 2.00000 223 -1.9157 2.00000 224 -1.8177 2.00000 225 -1.7566 2.00000 226 -1.7456 2.00000 227 -1.7411 2.00000 228 -1.6839 2.00000 229 -1.5582 2.00000 230 -1.5428 2.00000 231 -1.5133 2.00000 232 -1.5002 2.00000 233 -1.4896 2.00000 234 -1.4425 2.00000 235 -1.3516 2.00000 236 -1.3408 2.00000 237 -1.2841 2.00000 238 -1.2207 2.00000 239 -1.2178 2.00000 240 -1.2096 2.00000 241 -1.1993 2.00000 242 -1.1654 2.00000 243 -1.1401 2.00000 244 -1.1176 2.00000 245 -1.1012 2.00000 246 -1.0999 2.00000 247 -1.0399 2.00000 248 -1.0360 2.00000 249 -1.0352 2.00000 250 -1.0170 2.00000 251 -1.0074 2.00000 252 -0.9849 2.00000 253 -0.9848 2.00000 254 -0.9350 2.00000 255 -0.9182 2.00000 256 -0.9079 2.00000 257 -0.9072 2.00000 258 -0.8996 2.00000 259 -0.8986 2.00000 260 -0.8668 2.00000 261 -0.8454 2.00000 262 -0.8372 2.00000 263 -0.8066 2.00000 264 -0.7979 2.00000 265 -0.7977 2.00000 266 -0.7486 2.00000 267 -0.7323 2.00000 268 -0.7271 2.00000 269 -0.7178 2.00000 270 -0.6958 2.00000 271 -0.6902 2.00000 272 -0.6437 2.00000 273 -0.6349 2.00000 274 -0.6128 2.00000 275 -0.5709 2.00000 276 -0.5662 2.00000 277 -0.5577 2.00000 278 -0.5123 2.00000 279 -0.3050 2.00000 280 -0.2975 2.00000 281 5.2679 0.00000 282 5.4346 0.00000 283 5.4624 0.00000 284 6.0343 0.00000 285 6.6621 0.00000 286 6.6706 0.00000 287 6.8771 0.00000 288 6.9624 0.00000 289 7.0435 0.00000 290 7.0872 0.00000 291 7.1061 0.00000 292 7.1809 0.00000 293 7.3133 0.00000 294 7.3257 0.00000 295 7.3796 0.00000 296 7.3914 0.00000 297 7.3963 0.00000 298 7.4646 0.00000 299 7.4754 0.00000 300 7.5608 0.00000 301 7.6269 0.00000 302 7.7408 0.00000 303 7.7576 0.00000 304 7.8254 0.00000 305 7.8471 0.00000 306 7.8524 0.00000 307 7.8977 0.00000 308 7.9024 0.00000 309 7.9365 0.00000 310 7.9824 0.00000 311 8.0144 0.00000 312 8.0185 0.00000 313 8.0856 0.00000 314 8.0921 0.00000 315 8.1195 0.00000 316 8.1269 0.00000 317 8.1508 0.00000 318 8.1670 0.00000 319 8.1680 0.00000 320 8.2349 0.00000 321 8.2897 0.00000 322 8.3496 0.00000 323 8.4118 0.00000 324 8.4489 0.00000 325 8.4581 0.00000 326 8.5221 0.00000 327 8.5241 0.00000 328 8.5344 0.00000 329 8.5359 0.00000 330 8.6260 0.00000 331 8.6709 0.00000 332 8.6880 0.00000 333 8.7110 0.00000 334 8.7309 0.00000 335 8.7502 0.00000 336 8.7893 0.00000 337 8.7946 0.00000 338 8.8235 0.00000 339 8.8443 0.00000 340 8.8633 0.00000 341 8.9187 0.00000 342 8.9249 0.00000 343 8.9481 0.00000 344 9.0057 0.00000 345 9.0391 0.00000 346 9.0849 0.00000 347 9.1067 0.00000 348 9.1334 0.00000 349 9.1705 0.00000 350 9.1757 0.00000 351 9.2232 0.00000 352 9.2448 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9881 2.00000 2 -27.9881 2.00000 3 -27.6944 2.00000 4 -27.6944 2.00000 5 -27.5510 2.00000 6 -27.5509 2.00000 7 -27.5438 2.00000 8 -27.5436 2.00000 9 -23.4349 2.00000 10 -23.4244 2.00000 11 -23.3730 2.00000 12 -23.3688 2.00000 13 -23.1756 2.00000 14 -23.1704 2.00000 15 -23.1108 2.00000 16 -23.1063 2.00000 17 -19.8989 2.00000 18 -19.8532 2.00000 19 -19.8378 2.00000 20 -19.7726 2.00000 21 -19.7311 2.00000 22 -19.7274 2.00000 23 -19.7114 2.00000 24 -19.6959 2.00000 25 -19.6400 2.00000 26 -19.6332 2.00000 27 -19.6295 2.00000 28 -19.6060 2.00000 29 -19.6021 2.00000 30 -19.5771 2.00000 31 -19.5622 2.00000 32 -19.5518 2.00000 33 -19.4932 2.00000 34 -19.4896 2.00000 35 -19.4544 2.00000 36 -19.4497 2.00000 37 -19.2620 2.00000 38 -19.2202 2.00000 39 -19.1918 2.00000 40 -19.1830 2.00000 41 -19.1760 2.00000 42 -19.1752 2.00000 43 -19.1641 2.00000 44 -19.1539 2.00000 45 -19.1445 2.00000 46 -19.1178 2.00000 47 -19.1000 2.00000 48 -19.0737 2.00000 49 -19.0443 2.00000 50 -19.0328 2.00000 51 -19.0075 2.00000 52 -18.9841 2.00000 53 -18.9826 2.00000 54 -18.9734 2.00000 55 -18.9153 2.00000 56 -18.9084 2.00000 57 -18.9015 2.00000 58 -18.8999 2.00000 59 -18.8657 2.00000 60 -18.8408 2.00000 61 -18.8051 2.00000 62 -18.7782 2.00000 63 -13.4059 2.00000 64 -13.4054 2.00000 65 -12.8294 2.00000 66 -12.8234 2.00000 67 -12.7669 2.00000 68 -12.7662 2.00000 69 -12.6716 2.00000 70 -12.6657 2.00000 71 -11.5074 2.00000 72 -11.5066 2.00000 73 -11.4959 2.00000 74 -11.4939 2.00000 75 -11.4628 2.00000 76 -11.4622 2.00000 77 -11.2276 2.00000 78 -11.2263 2.00000 79 -11.2011 2.00000 80 -11.1961 2.00000 81 -11.1876 2.00000 82 -11.1870 2.00000 83 -11.1407 2.00000 84 -11.1307 2.00000 85 -11.1036 2.00000 86 -11.0972 2.00000 87 -11.0716 2.00000 88 -11.0672 2.00000 89 -11.0474 2.00000 90 -11.0427 2.00000 91 -11.0424 2.00000 92 -11.0402 2.00000 93 -11.0256 2.00000 94 -11.0239 2.00000 95 -9.3859 2.00000 96 -9.1961 2.00000 97 -9.1870 2.00000 98 -9.1511 2.00000 99 -8.9966 2.00000 100 -8.9551 2.00000 101 -8.9360 2.00000 102 -8.7788 2.00000 103 -7.9476 2.00000 104 -7.8953 2.00000 105 -7.8522 2.00000 106 -7.6604 2.00000 107 -7.6584 2.00000 108 -7.6452 2.00000 109 -7.5859 2.00000 110 -7.5537 2.00000 111 -7.5200 2.00000 112 -7.5017 2.00000 113 -7.4547 2.00000 114 -7.4399 2.00000 115 -7.4332 2.00000 116 -7.4294 2.00000 117 -7.3591 2.00000 118 -7.3468 2.00000 119 -7.3380 2.00000 120 -7.2957 2.00000 121 -7.2540 2.00000 122 -7.2239 2.00000 123 -7.1652 2.00000 124 -7.1000 2.00000 125 -7.0446 2.00000 126 -6.9295 2.00000 127 -6.8942 2.00000 128 -6.8881 2.00000 129 -6.7618 2.00000 130 -6.7172 2.00000 131 -6.7008 2.00000 132 -6.6450 2.00000 133 -6.5914 2.00000 134 -6.5602 2.00000 135 -6.5423 2.00000 136 -6.4613 2.00000 137 -6.3595 2.00000 138 -6.3466 2.00000 139 -6.3260 2.00000 140 -6.2849 2.00000 141 -6.2756 2.00000 142 -6.1688 2.00000 143 -6.1434 2.00000 144 -6.1200 2.00000 145 -5.9749 2.00000 146 -5.9541 2.00000 147 -5.7612 2.00000 148 -5.7257 2.00000 149 -5.3055 2.00000 150 -5.2398 2.00000 151 -5.0552 2.00000 152 -5.0476 2.00000 153 -4.9343 2.00000 154 -4.8794 2.00000 155 -4.8097 2.00000 156 -4.7738 2.00000 157 -4.7669 2.00000 158 -4.6249 2.00000 159 -4.5534 2.00000 160 -4.5106 2.00000 161 -4.4855 2.00000 162 -4.4470 2.00000 163 -4.4248 2.00000 164 -4.3536 2.00000 165 -4.3088 2.00000 166 -4.3040 2.00000 167 -4.2512 2.00000 168 -4.2237 2.00000 169 -3.7788 2.00000 170 -3.7449 2.00000 171 -3.7429 2.00000 172 -3.6004 2.00000 173 -3.5908 2.00000 174 -3.5540 2.00000 175 -3.4516 2.00000 176 -3.3947 2.00000 177 -3.3910 2.00000 178 -3.3592 2.00000 179 -3.3434 2.00000 180 -3.3294 2.00000 181 -3.3165 2.00000 182 -3.2460 2.00000 183 -3.2273 2.00000 184 -3.2235 2.00000 185 -3.1719 2.00000 186 -3.1685 2.00000 187 -3.1666 2.00000 188 -3.1271 2.00000 189 -3.1213 2.00000 190 -3.0895 2.00000 191 -3.0877 2.00000 192 -3.0707 2.00000 193 -2.9960 2.00000 194 -2.9829 2.00000 195 -2.9453 2.00000 196 -2.9162 2.00000 197 -2.8823 2.00000 198 -2.8576 2.00000 199 -2.8348 2.00000 200 -2.7903 2.00000 201 -2.7325 2.00000 202 -2.6553 2.00000 203 -2.6367 2.00000 204 -2.6318 2.00000 205 -2.6311 2.00000 206 -2.6178 2.00000 207 -2.5642 2.00000 208 -2.5402 2.00000 209 -2.4132 2.00000 210 -2.3974 2.00000 211 -2.2767 2.00000 212 -2.2287 2.00000 213 -2.2192 2.00000 214 -2.1856 2.00000 215 -2.1760 2.00000 216 -2.1532 2.00000 217 -2.1331 2.00000 218 -2.0609 2.00000 219 -1.9719 2.00000 220 -1.9664 2.00000 221 -1.9264 2.00000 222 -1.9189 2.00000 223 -1.9041 2.00000 224 -1.8462 2.00000 225 -1.7325 2.00000 226 -1.7235 2.00000 227 -1.7211 2.00000 228 -1.7192 2.00000 229 -1.5422 2.00000 230 -1.5378 2.00000 231 -1.5129 2.00000 232 -1.5076 2.00000 233 -1.4968 2.00000 234 -1.4571 2.00000 235 -1.3757 2.00000 236 -1.3564 2.00000 237 -1.2812 2.00000 238 -1.2473 2.00000 239 -1.2150 2.00000 240 -1.1845 2.00000 241 -1.1767 2.00000 242 -1.1420 2.00000 243 -1.1309 2.00000 244 -1.1223 2.00000 245 -1.1172 2.00000 246 -1.0806 2.00000 247 -1.0675 2.00000 248 -1.0497 2.00000 249 -1.0295 2.00000 250 -1.0245 2.00000 251 -0.9861 2.00000 252 -0.9842 2.00000 253 -0.9376 2.00000 254 -0.9306 2.00000 255 -0.9256 2.00000 256 -0.9100 2.00000 257 -0.9076 2.00000 258 -0.9063 2.00000 259 -0.9002 2.00000 260 -0.8783 2.00000 261 -0.8623 2.00000 262 -0.8557 2.00000 263 -0.8231 2.00000 264 -0.8175 2.00000 265 -0.8094 2.00000 266 -0.7723 2.00000 267 -0.7403 2.00000 268 -0.7235 2.00000 269 -0.7122 2.00000 270 -0.7094 2.00000 271 -0.6895 2.00000 272 -0.6460 2.00000 273 -0.6446 2.00000 274 -0.6236 2.00000 275 -0.6034 2.00000 276 -0.5681 2.00000 277 -0.5636 2.00000 278 -0.5309 2.00000 279 -0.3045 2.00000 280 -0.2833 2.00000 281 5.3039 0.00000 282 5.4751 0.00000 283 6.2758 0.00000 284 6.2843 0.00000 285 6.3939 0.00000 286 6.5094 0.00000 287 6.6789 0.00000 288 6.8266 0.00000 289 6.8409 0.00000 290 6.8848 0.00000 291 7.0275 0.00000 292 7.0991 0.00000 293 7.1072 0.00000 294 7.1946 0.00000 295 7.2853 0.00000 296 7.2936 0.00000 297 7.3123 0.00000 298 7.3865 0.00000 299 7.4069 0.00000 300 7.5926 0.00000 301 7.6383 0.00000 302 7.6425 0.00000 303 7.7503 0.00000 304 7.7817 0.00000 305 7.7893 0.00000 306 7.8402 0.00000 307 7.8933 0.00000 308 7.9531 0.00000 309 8.0179 0.00000 310 8.0382 0.00000 311 8.0599 0.00000 312 8.0679 0.00000 313 8.0883 0.00000 314 8.1303 0.00000 315 8.1309 0.00000 316 8.2327 0.00000 317 8.2400 0.00000 318 8.2820 0.00000 319 8.2915 0.00000 320 8.3135 0.00000 321 8.3545 0.00000 322 8.3815 0.00000 323 8.4397 0.00000 324 8.4744 0.00000 325 8.4847 0.00000 326 8.5020 0.00000 327 8.5052 0.00000 328 8.6127 0.00000 329 8.6162 0.00000 330 8.6248 0.00000 331 8.6711 0.00000 332 8.7384 0.00000 333 8.7759 0.00000 334 8.7889 0.00000 335 8.8126 0.00000 336 8.8240 0.00000 337 8.8623 0.00000 338 8.8987 0.00000 339 8.9031 0.00000 340 8.9056 0.00000 341 8.9349 0.00000 342 8.9503 0.00000 343 8.9786 0.00000 344 8.9832 0.00000 345 9.0899 0.00000 346 9.0948 0.00000 347 9.1186 0.00000 348 9.1193 0.00000 349 9.1365 0.00000 350 9.1472 0.00000 351 9.2346 0.00000 352 9.2675 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9881 2.00000 2 -27.9881 2.00000 3 -27.6944 2.00000 4 -27.6944 2.00000 5 -27.5510 2.00000 6 -27.5510 2.00000 7 -27.5437 2.00000 8 -27.5437 2.00000 9 -23.4342 2.00000 10 -23.4253 2.00000 11 -23.3740 2.00000 12 -23.3680 2.00000 13 -23.1762 2.00000 14 -23.1699 2.00000 15 -23.1103 2.00000 16 -23.1069 2.00000 17 -19.8987 2.00000 18 -19.8537 2.00000 19 -19.8379 2.00000 20 -19.7737 2.00000 21 -19.7275 2.00000 22 -19.7234 2.00000 23 -19.7130 2.00000 24 -19.7006 2.00000 25 -19.6442 2.00000 26 -19.6325 2.00000 27 -19.6313 2.00000 28 -19.6061 2.00000 29 -19.5953 2.00000 30 -19.5789 2.00000 31 -19.5647 2.00000 32 -19.5507 2.00000 33 -19.4916 2.00000 34 -19.4915 2.00000 35 -19.4522 2.00000 36 -19.4515 2.00000 37 -19.2593 2.00000 38 -19.2230 2.00000 39 -19.1925 2.00000 40 -19.1833 2.00000 41 -19.1799 2.00000 42 -19.1734 2.00000 43 -19.1689 2.00000 44 -19.1532 2.00000 45 -19.1452 2.00000 46 -19.1147 2.00000 47 -19.0914 2.00000 48 -19.0669 2.00000 49 -19.0538 2.00000 50 -19.0335 2.00000 51 -19.0113 2.00000 52 -18.9837 2.00000 53 -18.9810 2.00000 54 -18.9732 2.00000 55 -18.9163 2.00000 56 -18.9076 2.00000 57 -18.9022 2.00000 58 -18.8990 2.00000 59 -18.8657 2.00000 60 -18.8409 2.00000 61 -18.8050 2.00000 62 -18.7786 2.00000 63 -13.4058 2.00000 64 -13.4055 2.00000 65 -12.8265 2.00000 66 -12.8265 2.00000 67 -12.7668 2.00000 68 -12.7661 2.00000 69 -12.6686 2.00000 70 -12.6684 2.00000 71 -11.5073 2.00000 72 -11.5070 2.00000 73 -11.4952 2.00000 74 -11.4945 2.00000 75 -11.4626 2.00000 76 -11.4623 2.00000 77 -11.2271 2.00000 78 -11.2270 2.00000 79 -11.1997 2.00000 80 -11.1991 2.00000 81 -11.1871 2.00000 82 -11.1865 2.00000 83 -11.1360 2.00000 84 -11.1358 2.00000 85 -11.1003 2.00000 86 -11.1002 2.00000 87 -11.0693 2.00000 88 -11.0692 2.00000 89 -11.0458 2.00000 90 -11.0457 2.00000 91 -11.0408 2.00000 92 -11.0407 2.00000 93 -11.0248 2.00000 94 -11.0247 2.00000 95 -9.3880 2.00000 96 -9.1943 2.00000 97 -9.1824 2.00000 98 -9.1439 2.00000 99 -9.0004 2.00000 100 -8.9646 2.00000 101 -8.9379 2.00000 102 -8.7750 2.00000 103 -7.9479 2.00000 104 -7.8963 2.00000 105 -7.8483 2.00000 106 -7.6745 2.00000 107 -7.6629 2.00000 108 -7.6086 2.00000 109 -7.5936 2.00000 110 -7.5684 2.00000 111 -7.5369 2.00000 112 -7.5206 2.00000 113 -7.4552 2.00000 114 -7.4454 2.00000 115 -7.4139 2.00000 116 -7.3782 2.00000 117 -7.3683 2.00000 118 -7.3661 2.00000 119 -7.3186 2.00000 120 -7.2880 2.00000 121 -7.2565 2.00000 122 -7.2347 2.00000 123 -7.1688 2.00000 124 -7.1033 2.00000 125 -7.0504 2.00000 126 -6.9239 2.00000 127 -6.9023 2.00000 128 -6.8734 2.00000 129 -6.7470 2.00000 130 -6.7399 2.00000 131 -6.7106 2.00000 132 -6.6617 2.00000 133 -6.5829 2.00000 134 -6.5591 2.00000 135 -6.5410 2.00000 136 -6.4788 2.00000 137 -6.3446 2.00000 138 -6.3393 2.00000 139 -6.2999 2.00000 140 -6.2936 2.00000 141 -6.2774 2.00000 142 -6.1703 2.00000 143 -6.1413 2.00000 144 -6.1326 2.00000 145 -5.9669 2.00000 146 -5.9613 2.00000 147 -5.7494 2.00000 148 -5.7372 2.00000 149 -5.2827 2.00000 150 -5.2531 2.00000 151 -5.0699 2.00000 152 -5.0505 2.00000 153 -4.9051 2.00000 154 -4.8884 2.00000 155 -4.8435 2.00000 156 -4.7743 2.00000 157 -4.7026 2.00000 158 -4.6851 2.00000 159 -4.5211 2.00000 160 -4.4962 2.00000 161 -4.4926 2.00000 162 -4.4612 2.00000 163 -4.3971 2.00000 164 -4.3850 2.00000 165 -4.3298 2.00000 166 -4.3065 2.00000 167 -4.2456 2.00000 168 -4.2245 2.00000 169 -3.7944 2.00000 170 -3.7440 2.00000 171 -3.7250 2.00000 172 -3.5974 2.00000 173 -3.5793 2.00000 174 -3.5667 2.00000 175 -3.4617 2.00000 176 -3.3928 2.00000 177 -3.3792 2.00000 178 -3.3492 2.00000 179 -3.3370 2.00000 180 -3.3350 2.00000 181 -3.3262 2.00000 182 -3.2413 2.00000 183 -3.2377 2.00000 184 -3.2169 2.00000 185 -3.1855 2.00000 186 -3.1760 2.00000 187 -3.1693 2.00000 188 -3.1203 2.00000 189 -3.1124 2.00000 190 -3.0927 2.00000 191 -3.0811 2.00000 192 -3.0508 2.00000 193 -3.0150 2.00000 194 -2.9497 2.00000 195 -2.9353 2.00000 196 -2.9236 2.00000 197 -2.8879 2.00000 198 -2.8353 2.00000 199 -2.8135 2.00000 200 -2.7903 2.00000 201 -2.7351 2.00000 202 -2.7313 2.00000 203 -2.6538 2.00000 204 -2.6362 2.00000 205 -2.6087 2.00000 206 -2.5856 2.00000 207 -2.5708 2.00000 208 -2.5658 2.00000 209 -2.4066 2.00000 210 -2.3778 2.00000 211 -2.2620 2.00000 212 -2.2468 2.00000 213 -2.1939 2.00000 214 -2.1936 2.00000 215 -2.1821 2.00000 216 -2.1520 2.00000 217 -2.1419 2.00000 218 -2.0646 2.00000 219 -1.9857 2.00000 220 -1.9652 2.00000 221 -1.9361 2.00000 222 -1.9162 2.00000 223 -1.8966 2.00000 224 -1.8432 2.00000 225 -1.7393 2.00000 226 -1.7300 2.00000 227 -1.7295 2.00000 228 -1.7225 2.00000 229 -1.5409 2.00000 230 -1.5308 2.00000 231 -1.5194 2.00000 232 -1.5054 2.00000 233 -1.4665 2.00000 234 -1.4644 2.00000 235 -1.3810 2.00000 236 -1.3494 2.00000 237 -1.2765 2.00000 238 -1.2632 2.00000 239 -1.2077 2.00000 240 -1.1876 2.00000 241 -1.1655 2.00000 242 -1.1518 2.00000 243 -1.1366 2.00000 244 -1.1255 2.00000 245 -1.1097 2.00000 246 -1.1026 2.00000 247 -1.0674 2.00000 248 -1.0337 2.00000 249 -1.0214 2.00000 250 -1.0142 2.00000 251 -0.9930 2.00000 252 -0.9882 2.00000 253 -0.9568 2.00000 254 -0.9540 2.00000 255 -0.9446 2.00000 256 -0.9257 2.00000 257 -0.8964 2.00000 258 -0.8845 2.00000 259 -0.8769 2.00000 260 -0.8673 2.00000 261 -0.8461 2.00000 262 -0.8398 2.00000 263 -0.8087 2.00000 264 -0.8054 2.00000 265 -0.7902 2.00000 266 -0.7842 2.00000 267 -0.7665 2.00000 268 -0.7575 2.00000 269 -0.7114 2.00000 270 -0.7036 2.00000 271 -0.6765 2.00000 272 -0.6740 2.00000 273 -0.6380 2.00000 274 -0.6249 2.00000 275 -0.6200 2.00000 276 -0.5611 2.00000 277 -0.5594 2.00000 278 -0.5141 2.00000 279 -0.3031 2.00000 280 -0.2981 2.00000 281 5.4714 0.00000 282 5.7141 0.00000 283 5.8572 0.00000 284 5.9279 0.00000 285 6.4473 0.00000 286 6.5019 0.00000 287 6.6626 0.00000 288 6.8225 0.00000 289 6.8337 0.00000 290 6.9477 0.00000 291 7.0735 0.00000 292 7.1114 0.00000 293 7.2335 0.00000 294 7.2736 0.00000 295 7.2953 0.00000 296 7.3495 0.00000 297 7.3966 0.00000 298 7.4781 0.00000 299 7.5307 0.00000 300 7.5806 0.00000 301 7.6162 0.00000 302 7.6214 0.00000 303 7.6484 0.00000 304 7.7917 0.00000 305 7.8366 0.00000 306 7.8846 0.00000 307 7.9162 0.00000 308 7.9330 0.00000 309 7.9528 0.00000 310 7.9881 0.00000 311 8.0602 0.00000 312 8.0827 0.00000 313 8.1001 0.00000 314 8.1032 0.00000 315 8.1769 0.00000 316 8.1981 0.00000 317 8.2189 0.00000 318 8.2229 0.00000 319 8.2544 0.00000 320 8.2560 0.00000 321 8.3950 0.00000 322 8.4115 0.00000 323 8.4217 0.00000 324 8.4546 0.00000 325 8.4737 0.00000 326 8.4883 0.00000 327 8.5330 0.00000 328 8.5687 0.00000 329 8.5716 0.00000 330 8.5728 0.00000 331 8.6561 0.00000 332 8.6848 0.00000 333 8.7015 0.00000 334 8.7646 0.00000 335 8.7788 0.00000 336 8.8067 0.00000 337 8.8246 0.00000 338 8.8458 0.00000 339 8.8999 0.00000 340 8.9263 0.00000 341 8.9399 0.00000 342 9.0247 0.00000 343 9.0700 0.00000 344 9.0884 0.00000 345 9.0972 0.00000 346 9.1071 0.00000 347 9.1556 0.00000 348 9.1687 0.00000 349 9.1788 0.00000 350 9.2250 0.00000 351 9.2500 0.00000 352 9.2609 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9881 2.00000 2 -27.9881 2.00000 3 -27.6944 2.00000 4 -27.6944 2.00000 5 -27.5510 2.00000 6 -27.5509 2.00000 7 -27.5438 2.00000 8 -27.5436 2.00000 9 -23.4333 2.00000 10 -23.4261 2.00000 11 -23.3749 2.00000 12 -23.3671 2.00000 13 -23.1768 2.00000 14 -23.1694 2.00000 15 -23.1098 2.00000 16 -23.1075 2.00000 17 -19.8990 2.00000 18 -19.8533 2.00000 19 -19.8384 2.00000 20 -19.7704 2.00000 21 -19.7302 2.00000 22 -19.7200 2.00000 23 -19.7120 2.00000 24 -19.7081 2.00000 25 -19.6464 2.00000 26 -19.6327 2.00000 27 -19.6176 2.00000 28 -19.6059 2.00000 29 -19.6044 2.00000 30 -19.5807 2.00000 31 -19.5643 2.00000 32 -19.5495 2.00000 33 -19.4932 2.00000 34 -19.4897 2.00000 35 -19.4530 2.00000 36 -19.4504 2.00000 37 -19.2566 2.00000 38 -19.2244 2.00000 39 -19.1944 2.00000 40 -19.1838 2.00000 41 -19.1835 2.00000 42 -19.1778 2.00000 43 -19.1675 2.00000 44 -19.1525 2.00000 45 -19.1458 2.00000 46 -19.1085 2.00000 47 -19.0842 2.00000 48 -19.0661 2.00000 49 -19.0583 2.00000 50 -19.0352 2.00000 51 -19.0095 2.00000 52 -18.9835 2.00000 53 -18.9828 2.00000 54 -18.9744 2.00000 55 -18.9173 2.00000 56 -18.9064 2.00000 57 -18.9037 2.00000 58 -18.8978 2.00000 59 -18.8656 2.00000 60 -18.8409 2.00000 61 -18.8048 2.00000 62 -18.7788 2.00000 63 -13.4061 2.00000 64 -13.4052 2.00000 65 -12.8290 2.00000 66 -12.8238 2.00000 67 -12.7677 2.00000 68 -12.7651 2.00000 69 -12.6715 2.00000 70 -12.6655 2.00000 71 -11.5072 2.00000 72 -11.5071 2.00000 73 -11.4966 2.00000 74 -11.4932 2.00000 75 -11.4626 2.00000 76 -11.4624 2.00000 77 -11.2277 2.00000 78 -11.2263 2.00000 79 -11.2007 2.00000 80 -11.1970 2.00000 81 -11.1879 2.00000 82 -11.1871 2.00000 83 -11.1413 2.00000 84 -11.1300 2.00000 85 -11.1031 2.00000 86 -11.0984 2.00000 87 -11.0720 2.00000 88 -11.0667 2.00000 89 -11.0475 2.00000 90 -11.0425 2.00000 91 -11.0422 2.00000 92 -11.0406 2.00000 93 -11.0255 2.00000 94 -11.0238 2.00000 95 -9.3898 2.00000 96 -9.1903 2.00000 97 -9.1800 2.00000 98 -9.1349 2.00000 99 -9.0093 2.00000 100 -8.9669 2.00000 101 -8.9438 2.00000 102 -8.7710 2.00000 103 -7.9495 2.00000 104 -7.8964 2.00000 105 -7.8461 2.00000 106 -7.6755 2.00000 107 -7.6539 2.00000 108 -7.6154 2.00000 109 -7.6020 2.00000 110 -7.5929 2.00000 111 -7.5240 2.00000 112 -7.4877 2.00000 113 -7.4608 2.00000 114 -7.4324 2.00000 115 -7.4275 2.00000 116 -7.4103 2.00000 117 -7.3534 2.00000 118 -7.3456 2.00000 119 -7.3114 2.00000 120 -7.2735 2.00000 121 -7.2647 2.00000 122 -7.2646 2.00000 123 -7.1596 2.00000 124 -7.1179 2.00000 125 -7.0418 2.00000 126 -6.9195 2.00000 127 -6.8824 2.00000 128 -6.8611 2.00000 129 -6.7738 2.00000 130 -6.7595 2.00000 131 -6.7048 2.00000 132 -6.6334 2.00000 133 -6.6174 2.00000 134 -6.5968 2.00000 135 -6.5188 2.00000 136 -6.4666 2.00000 137 -6.3376 2.00000 138 -6.3084 2.00000 139 -6.3075 2.00000 140 -6.3013 2.00000 141 -6.2788 2.00000 142 -6.1681 2.00000 143 -6.1634 2.00000 144 -6.1185 2.00000 145 -5.9814 2.00000 146 -5.9432 2.00000 147 -5.7500 2.00000 148 -5.7415 2.00000 149 -5.3064 2.00000 150 -5.1981 2.00000 151 -5.0973 2.00000 152 -5.0456 2.00000 153 -4.9078 2.00000 154 -4.8878 2.00000 155 -4.8599 2.00000 156 -4.7612 2.00000 157 -4.7553 2.00000 158 -4.6226 2.00000 159 -4.5116 2.00000 160 -4.4971 2.00000 161 -4.4869 2.00000 162 -4.4734 2.00000 163 -4.4224 2.00000 164 -4.3841 2.00000 165 -4.3298 2.00000 166 -4.3140 2.00000 167 -4.2401 2.00000 168 -4.2284 2.00000 169 -3.7873 2.00000 170 -3.7444 2.00000 171 -3.7433 2.00000 172 -3.6154 2.00000 173 -3.5600 2.00000 174 -3.5484 2.00000 175 -3.4478 2.00000 176 -3.3791 2.00000 177 -3.3705 2.00000 178 -3.3654 2.00000 179 -3.3497 2.00000 180 -3.3193 2.00000 181 -3.3115 2.00000 182 -3.2735 2.00000 183 -3.2494 2.00000 184 -3.1959 2.00000 185 -3.1808 2.00000 186 -3.1765 2.00000 187 -3.1596 2.00000 188 -3.1336 2.00000 189 -3.0958 2.00000 190 -3.0918 2.00000 191 -3.0748 2.00000 192 -3.0578 2.00000 193 -2.9936 2.00000 194 -2.9768 2.00000 195 -2.9507 2.00000 196 -2.9325 2.00000 197 -2.8983 2.00000 198 -2.8305 2.00000 199 -2.8108 2.00000 200 -2.7804 2.00000 201 -2.7330 2.00000 202 -2.7228 2.00000 203 -2.6496 2.00000 204 -2.6404 2.00000 205 -2.6092 2.00000 206 -2.5740 2.00000 207 -2.5696 2.00000 208 -2.5577 2.00000 209 -2.4417 2.00000 210 -2.3603 2.00000 211 -2.2634 2.00000 212 -2.2251 2.00000 213 -2.2213 2.00000 214 -2.1886 2.00000 215 -2.1628 2.00000 216 -2.1590 2.00000 217 -2.1523 2.00000 218 -2.0563 2.00000 219 -1.9926 2.00000 220 -1.9688 2.00000 221 -1.9219 2.00000 222 -1.9213 2.00000 223 -1.9170 2.00000 224 -1.8434 2.00000 225 -1.7625 2.00000 226 -1.7329 2.00000 227 -1.7256 2.00000 228 -1.7188 2.00000 229 -1.5354 2.00000 230 -1.5320 2.00000 231 -1.5208 2.00000 232 -1.5027 2.00000 233 -1.4664 2.00000 234 -1.4507 2.00000 235 -1.3687 2.00000 236 -1.3421 2.00000 237 -1.2801 2.00000 238 -1.2482 2.00000 239 -1.2300 2.00000 240 -1.1931 2.00000 241 -1.1888 2.00000 242 -1.1681 2.00000 243 -1.1383 2.00000 244 -1.1378 2.00000 245 -1.1171 2.00000 246 -1.1149 2.00000 247 -1.0338 2.00000 248 -1.0338 2.00000 249 -1.0298 2.00000 250 -1.0222 2.00000 251 -1.0044 2.00000 252 -0.9496 2.00000 253 -0.9331 2.00000 254 -0.9277 2.00000 255 -0.9266 2.00000 256 -0.9187 2.00000 257 -0.9002 2.00000 258 -0.8992 2.00000 259 -0.8941 2.00000 260 -0.8695 2.00000 261 -0.8488 2.00000 262 -0.8338 2.00000 263 -0.8290 2.00000 264 -0.8024 2.00000 265 -0.7891 2.00000 266 -0.7842 2.00000 267 -0.7552 2.00000 268 -0.7441 2.00000 269 -0.7188 2.00000 270 -0.7179 2.00000 271 -0.6816 2.00000 272 -0.6564 2.00000 273 -0.6400 2.00000 274 -0.6366 2.00000 275 -0.6272 2.00000 276 -0.5835 2.00000 277 -0.5475 2.00000 278 -0.5066 2.00000 279 -0.3039 2.00000 280 -0.2924 2.00000 281 5.5664 0.00000 282 5.7191 0.00000 283 6.0097 0.00000 284 6.0739 0.00000 285 6.1220 0.00000 286 6.2088 0.00000 287 6.4675 0.00000 288 6.6933 0.00000 289 7.0130 0.00000 290 7.0400 0.00000 291 7.1487 0.00000 292 7.1866 0.00000 293 7.2272 0.00000 294 7.3700 0.00000 295 7.4009 0.00000 296 7.4084 0.00000 297 7.4277 0.00000 298 7.4329 0.00000 299 7.4876 0.00000 300 7.5924 0.00000 301 7.6104 0.00000 302 7.7091 0.00000 303 7.7733 0.00000 304 7.8067 0.00000 305 7.8138 0.00000 306 7.8519 0.00000 307 7.8630 0.00000 308 7.9122 0.00000 309 7.9871 0.00000 310 8.0225 0.00000 311 8.0229 0.00000 312 8.0882 0.00000 313 8.1182 0.00000 314 8.1391 0.00000 315 8.1508 0.00000 316 8.1604 0.00000 317 8.2239 0.00000 318 8.2429 0.00000 319 8.2655 0.00000 320 8.3134 0.00000 321 8.3223 0.00000 322 8.3650 0.00000 323 8.4002 0.00000 324 8.4354 0.00000 325 8.4455 0.00000 326 8.4636 0.00000 327 8.4982 0.00000 328 8.5312 0.00000 329 8.5615 0.00000 330 8.5912 0.00000 331 8.5992 0.00000 332 8.6527 0.00000 333 8.6938 0.00000 334 8.7681 0.00000 335 8.7823 0.00000 336 8.8025 0.00000 337 8.8236 0.00000 338 8.8625 0.00000 339 8.8702 0.00000 340 8.9040 0.00000 341 8.9457 0.00000 342 8.9742 0.00000 343 8.9764 0.00000 344 9.0833 0.00000 345 9.0986 0.00000 346 9.1760 0.00000 347 9.1848 0.00000 348 9.2025 0.00000 349 9.2352 0.00000 350 9.2590 0.00000 351 9.3075 0.00000 352 9.3193 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.151 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.151 -2.161 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.726 -0.000 -0.000 -16.480 -0.000 -0.000 -0.000 -0.001 -0.000 -16.729 0.002 -0.000 -16.483 0.002 -0.002 -0.002 -0.000 0.002 -16.728 -0.000 0.002 -16.482 -0.000 -0.000 -16.480 -0.000 -0.000 -16.231 -0.000 -0.000 -0.000 -0.001 -0.000 -16.483 0.002 -0.000 -16.233 0.002 -0.002 -0.002 -0.000 0.002 -16.482 -0.000 0.002 -16.233 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.008 -0.031 0.000 0.008 0.031 0.000 0.000 0.001 -0.001 0.001 -0.006 0.223 0.000 0.051 0.027 0.000 -0.045 -0.010 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 3.435 0.000 0.000 -1.404 0.000 0.000 0.037 0.002 0.000 0.000 0.000 -0.008 0.051 0.000 3.235 0.042 0.000 -1.241 -0.026 0.000 0.000 0.026 -0.014 -0.003 -0.031 0.027 0.000 0.042 3.286 0.000 -0.026 -1.280 0.000 0.000 -0.022 -0.011 -0.006 0.000 0.000 -1.404 0.000 0.000 1.384 0.000 0.000 -0.029 -0.002 0.000 0.000 0.000 0.008 -0.045 0.000 -1.241 -0.026 0.000 1.256 0.012 0.000 0.000 -0.022 0.016 0.003 0.031 -0.010 0.000 -0.026 -1.280 0.000 0.012 1.285 0.000 0.000 0.017 0.010 0.008 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.026 -0.022 0.000 -0.022 0.017 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.011 0.000 0.016 0.010 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.003 -0.006 0.000 0.003 0.008 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3004135 Edisp (eV): -12.75963 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.67090 1163.67090 1163.67090 Ewald -5524.51782 -8408.91919 -7193.26668 0.00000 0.00000 394.61960 Hartree 5750.59917 3851.14412 4365.48007 -0.00003 0.00002 259.81607 E(xc) -2510.17167 -2514.73651 -2510.80614 0.00015 0.00003 1.32792 Local -8524.42084 -3955.73391 -5452.44893 0.00182 -0.00005 -628.42239 n-local -688.65342 -697.61691 -687.77091 -0.01440 -0.00026 -2.03527 augment 157.67443 171.17899 155.24842 -0.00221 0.00028 -0.69051 Kinetic 10191.11617 10407.44717 10174.26736 0.06195 0.00199 -24.67163 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83626 -15.06001 -13.76504 -0.00000 0.00000 0.38806 ------------------------------------------------------------------------------------- Total 1.46067 1.37465 0.60904 0.00000 0.00000 0.33185 in kB 1.57714 1.48425 0.65760 0.00000 0.00000 0.35831 external pressure = 1.24 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1483.87 direct lattice vectors reciprocal lattice vectors 19.799491387 0.000000000 -0.160253540 0.050544949 -0.062988843 0.004769268 9.899745693 7.937913738 -0.080126770 0.000000000 0.125977685 0.000000000 -0.891539003 0.000000000 9.448576101 0.000857273 0.000000000 0.105916943 length of vectors 19.800139908 12.689438900 9.490544353 0.080901991 0.125977685 0.105920412 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 -.281E-06 0.488E+02 0.125E+03 0.174E-10 -.491E+02 0.728E+00 0.000E+00 0.251E+00 -.651E-02 0.248E-06 -.136E-02 0.126E+03 0.281E-06 -.488E+02 -.125E+03 -.170E-10 0.491E+02 -.728E+00 0.000E+00 -.251E+00 0.651E-02 -.248E-06 0.136E-02 -.135E+03 0.798E-05 0.638E+02 0.134E+03 0.138E-10 -.636E+02 0.325E+00 0.000E+00 -.143E+00 0.374E-02 -.684E-06 0.624E-02 0.135E+03 -.798E-05 -.638E+02 -.134E+03 -.128E-10 0.636E+02 -.325E+00 0.000E+00 0.143E+00 -.374E-02 0.684E-06 -.624E-02 -.355E+02 -.756E+02 -.621E+02 0.351E+02 0.750E+02 0.626E+02 0.405E+00 0.559E+00 -.386E+00 -.490E-02 0.728E-02 -.373E-02 0.355E+02 -.756E+02 0.621E+02 -.351E+02 0.750E+02 -.626E+02 -.405E+00 0.559E+00 0.386E+00 0.490E-02 0.728E-02 0.373E-02 0.355E+02 0.756E+02 0.621E+02 -.351E+02 -.750E+02 -.626E+02 -.405E+00 -.559E+00 0.386E+00 0.490E-02 -.728E-02 0.373E-02 -.355E+02 0.756E+02 -.621E+02 0.351E+02 -.750E+02 0.626E+02 0.405E+00 -.559E+00 -.386E+00 -.490E-02 -.728E-02 -.373E-02 -.671E-12 -.106E-13 -.219E-11 0.420E-12 -.431E-12 -.268E-12 0.789E-28 0.000E+00 0.000E+00 0.816E-12 -.358E-13 0.149E-11 0.179E-13 0.889E-13 0.201E-13 0.169E-12 0.306E-11 0.517E-12 0.505E-28 0.000E+00 -.202E-27 -.550E-12 -.987E-12 -.995E-12 -.645E-13 -.257E-13 -.407E-13 -.233E-12 0.344E-12 0.463E-12 0.353E-27 0.000E+00 -.808E-27 0.275E-12 0.605E-12 0.186E-11 -.486E-12 -.405E-12 0.182E-11 0.417E-13 0.150E-12 0.467E-12 0.101E-27 0.000E+00 0.000E+00 -.379E-12 -.255E-12 0.480E-12 -.117E+01 -.804E+00 0.266E+00 0.105E+01 0.887E+00 -.464E+00 0.985E-01 -.737E-01 0.165E+00 0.460E-04 0.131E-02 0.304E-03 0.117E+01 -.804E+00 -.266E+00 -.105E+01 0.887E+00 0.464E+00 -.985E-01 -.737E-01 -.165E+00 -.462E-04 0.131E-02 -.304E-03 0.117E+01 0.804E+00 -.266E+00 -.105E+01 -.887E+00 0.464E+00 -.985E-01 0.737E-01 -.165E+00 -.460E-04 -.131E-02 -.304E-03 -.117E+01 0.804E+00 0.266E+00 0.105E+01 -.887E+00 -.464E+00 0.985E-01 0.737E-01 0.165E+00 0.462E-04 -.131E-02 0.304E-03 -.486E+02 0.239E+01 -.498E+01 0.475E+02 -.397E+01 0.546E+01 0.109E+01 0.152E+01 -.471E+00 -.327E-02 0.526E-03 0.470E-03 0.486E+02 0.239E+01 0.498E+01 -.475E+02 -.397E+01 -.546E+01 -.109E+01 0.152E+01 0.471E+00 0.327E-02 0.525E-03 -.470E-03 0.486E+02 -.239E+01 0.498E+01 -.475E+02 0.397E+01 -.546E+01 -.109E+01 -.152E+01 0.471E+00 0.327E-02 -.526E-03 -.470E-03 -.486E+02 -.239E+01 -.498E+01 0.475E+02 0.397E+01 0.546E+01 0.109E+01 -.152E+01 -.471E+00 -.327E-02 -.525E-03 0.470E-03 0.542E+02 0.441E+00 0.954E+01 -.568E+02 0.118E+01 -.982E+01 0.257E+01 -.162E+01 0.304E+00 -.135E-02 0.209E-02 -.117E-02 -.542E+02 0.441E+00 -.954E+01 0.568E+02 0.118E+01 0.982E+01 -.257E+01 -.162E+01 -.304E+00 0.135E-02 0.209E-02 0.117E-02 -.542E+02 -.441E+00 -.954E+01 0.568E+02 -.118E+01 0.982E+01 -.257E+01 0.162E+01 -.304E+00 0.135E-02 -.209E-02 0.117E-02 0.542E+02 -.441E+00 0.954E+01 -.568E+02 -.118E+01 -.982E+01 0.257E+01 0.162E+01 0.304E+00 -.135E-02 -.209E-02 -.117E-02 0.481E+01 0.570E-05 -.469E+02 -.515E+01 -.398E-11 0.471E+02 0.312E+00 0.000E+00 -.177E+00 0.625E-02 -.489E-06 0.668E-02 -.481E+01 -.570E-05 0.469E+02 0.515E+01 -.112E-13 -.471E+02 -.312E+00 0.000E+00 0.177E+00 -.625E-02 0.489E-06 -.668E-02 0.327E+02 0.362E-05 0.644E+02 -.333E+02 -.591E-11 -.649E+02 0.606E+00 0.000E+00 0.537E+00 0.344E-02 -.478E-06 0.207E-02 -.327E+02 -.362E-05 -.644E+02 0.333E+02 0.739E-11 0.649E+02 -.606E+00 0.000E+00 -.537E+00 -.344E-02 0.478E-06 -.207E-02 0.192E+02 -.781E+02 0.298E+02 -.196E+02 0.782E+02 -.302E+02 0.378E+00 -.786E-01 0.344E+00 -.395E-02 -.157E-03 -.107E-02 -.192E+02 -.781E+02 -.298E+02 0.196E+02 0.782E+02 0.302E+02 -.378E+00 -.786E-01 -.344E+00 0.395E-02 -.158E-03 0.107E-02 -.192E+02 0.781E+02 -.298E+02 0.196E+02 -.782E+02 0.302E+02 -.378E+00 0.786E-01 -.344E+00 0.395E-02 0.157E-03 0.107E-02 0.192E+02 0.781E+02 0.298E+02 -.196E+02 -.782E+02 -.302E+02 0.378E+00 0.786E-01 0.344E+00 -.395E-02 0.158E-03 -.107E-02 0.194E+02 -.225E+03 0.965E+02 -.291E+02 0.261E+03 -.116E+03 0.980E+01 -.361E+02 0.194E+02 -.265E-03 0.305E-02 0.665E-03 -.194E+02 -.225E+03 -.965E+02 0.291E+02 0.261E+03 0.116E+03 -.980E+01 -.361E+02 -.194E+02 0.265E-03 0.305E-02 -.665E-03 -.194E+02 0.225E+03 -.965E+02 0.291E+02 -.261E+03 0.116E+03 -.980E+01 0.361E+02 -.194E+02 0.265E-03 -.305E-02 -.665E-03 0.194E+02 0.225E+03 0.965E+02 -.291E+02 -.261E+03 -.116E+03 0.980E+01 0.361E+02 0.194E+02 -.265E-03 -.305E-02 0.665E-03 0.104E+02 0.224E+03 0.110E+03 -.178E+02 -.260E+03 -.132E+03 0.731E+01 0.364E+02 0.222E+02 -.202E-02 0.699E-04 0.239E-02 -.104E+02 0.224E+03 -.110E+03 0.178E+02 -.260E+03 0.132E+03 -.731E+01 0.364E+02 -.222E+02 0.202E-02 0.707E-04 -.239E-02 -.104E+02 -.224E+03 -.110E+03 0.178E+02 0.260E+03 0.132E+03 -.731E+01 -.364E+02 -.222E+02 0.202E-02 -.699E-04 -.239E-02 0.104E+02 -.224E+03 0.110E+03 -.178E+02 0.260E+03 -.132E+03 0.731E+01 -.364E+02 0.222E+02 -.202E-02 -.707E-04 0.239E-02 0.431E+02 0.978E+01 -.227E+03 -.581E+02 -.111E+02 0.268E+03 0.151E+02 0.131E+01 -.410E+02 -.255E-04 0.327E-02 -.865E-03 -.431E+02 0.978E+01 0.227E+03 0.581E+02 -.111E+02 -.268E+03 -.151E+02 0.131E+01 0.410E+02 0.255E-04 0.327E-02 0.865E-03 -.431E+02 -.978E+01 0.227E+03 0.581E+02 0.111E+02 -.268E+03 -.151E+02 -.131E+01 0.410E+02 0.255E-04 -.327E-02 0.865E-03 0.431E+02 -.978E+01 -.227E+03 -.581E+02 0.111E+02 0.268E+03 0.151E+02 -.131E+01 -.410E+02 -.255E-04 -.327E-02 -.865E-03 -.762E+01 -.198E+03 0.107E+03 -.677E+00 0.233E+03 -.124E+03 0.834E+01 -.345E+02 0.178E+02 -.308E-02 0.252E-02 0.148E-02 0.762E+01 -.198E+03 -.107E+03 0.677E+00 0.233E+03 0.124E+03 -.834E+01 -.345E+02 -.178E+02 0.308E-02 0.252E-02 -.148E-02 0.762E+01 0.198E+03 -.107E+03 0.677E+00 -.233E+03 0.124E+03 -.834E+01 0.345E+02 -.178E+02 0.308E-02 -.252E-02 -.148E-02 -.762E+01 0.198E+03 0.107E+03 -.677E+00 -.233E+03 -.124E+03 0.834E+01 0.345E+02 0.178E+02 -.308E-02 -.252E-02 0.148E-02 0.919E+01 0.194E+03 0.108E+03 -.203E+02 -.226E+03 -.124E+03 0.111E+02 0.316E+02 0.170E+02 0.924E-03 0.603E-03 0.941E-03 -.919E+01 0.194E+03 -.108E+03 0.203E+02 -.226E+03 0.124E+03 -.111E+02 0.316E+02 -.170E+02 -.924E-03 0.603E-03 -.941E-03 -.919E+01 -.194E+03 -.108E+03 0.203E+02 0.226E+03 0.124E+03 -.111E+02 -.316E+02 -.170E+02 -.924E-03 -.603E-03 -.941E-03 0.919E+01 -.194E+03 0.108E+03 -.203E+02 0.226E+03 -.124E+03 0.111E+02 -.316E+02 0.170E+02 0.924E-03 -.603E-03 0.941E-03 0.226E+02 -.715E+01 -.223E+03 -.355E+02 0.791E+01 0.262E+03 0.130E+02 -.765E+00 -.395E+02 0.233E-02 0.160E-02 0.389E-03 -.226E+02 -.715E+01 0.223E+03 0.355E+02 0.791E+01 -.262E+03 -.130E+02 -.765E+00 0.395E+02 -.233E-02 0.160E-02 -.389E-03 -.226E+02 0.715E+01 0.223E+03 0.355E+02 -.791E+01 -.262E+03 -.130E+02 0.765E+00 0.395E+02 -.233E-02 -.160E-02 -.389E-03 0.226E+02 0.715E+01 -.223E+03 -.355E+02 -.791E+01 0.262E+03 0.130E+02 0.765E+00 -.395E+02 0.233E-02 -.160E-02 0.389E-03 -.242E+03 -.470E+02 -.186E+02 0.282E+03 0.532E+02 0.239E+02 -.403E+02 -.616E+01 -.535E+01 -.202E-02 0.760E-03 0.524E-03 0.242E+03 -.470E+02 0.186E+02 -.282E+03 0.532E+02 -.239E+02 0.403E+02 -.616E+01 0.535E+01 0.202E-02 0.760E-03 -.523E-03 0.242E+03 0.470E+02 0.186E+02 -.282E+03 -.532E+02 -.239E+02 0.403E+02 0.616E+01 0.535E+01 0.202E-02 -.760E-03 -.524E-03 -.242E+03 0.470E+02 -.186E+02 0.282E+03 -.532E+02 0.239E+02 -.403E+02 0.616E+01 -.535E+01 -.202E-02 -.760E-03 0.523E-03 -.277E+03 0.239E+02 -.131E+01 0.324E+03 -.265E+02 0.200E+01 -.473E+02 0.260E+01 -.705E+00 0.196E-02 0.146E-02 0.120E-02 0.277E+03 0.239E+02 0.131E+01 -.324E+03 -.265E+02 -.200E+01 0.473E+02 0.260E+01 0.705E+00 -.195E-02 0.146E-02 -.120E-02 0.277E+03 -.239E+02 0.131E+01 -.324E+03 0.265E+02 -.200E+01 0.473E+02 -.260E+01 0.705E+00 -.196E-02 -.146E-02 -.120E-02 -.277E+03 -.239E+02 -.131E+01 0.324E+03 0.265E+02 0.200E+01 -.473E+02 -.260E+01 -.705E+00 0.195E-02 -.146E-02 0.120E-02 -.144E+02 0.124E-04 -.114E+03 0.602E+00 0.487E-11 0.816E+02 0.137E+02 0.000E+00 0.320E+02 -.100E-02 -.274E-06 0.297E-02 0.144E+02 -.124E-04 0.114E+03 -.602E+00 0.456E-11 -.816E+02 -.137E+02 0.000E+00 -.320E+02 0.100E-02 0.274E-06 -.297E-02 -.110E+00 0.802E-05 -.100E+03 -.324E+01 -.140E-11 0.669E+02 0.328E+01 0.271E-19 0.332E+02 -.118E-03 -.735E-07 -.174E-04 0.110E+00 -.802E-05 0.100E+03 0.324E+01 -.175E-11 -.669E+02 -.328E+01 -.271E-19 -.332E+02 0.118E-03 0.735E-07 0.174E-04 0.247E+02 0.517E+02 -.283E+01 -.290E+02 -.194E+02 -.542E+01 0.423E+01 -.324E+02 0.827E+01 -.226E-02 0.297E-02 -.629E-03 -.247E+02 0.517E+02 0.283E+01 0.290E+02 -.194E+02 0.542E+01 -.423E+01 -.324E+02 -.827E+01 0.226E-02 0.297E-02 0.629E-03 -.247E+02 -.517E+02 0.283E+01 0.290E+02 0.194E+02 0.542E+01 -.423E+01 0.324E+02 -.827E+01 0.226E-02 -.297E-02 0.629E-03 0.247E+02 -.517E+02 -.283E+01 -.290E+02 0.194E+02 -.542E+01 0.423E+01 0.324E+02 0.827E+01 -.226E-02 -.297E-02 -.629E-03 0.214E+02 -.113E+03 0.130E+03 -.598E+02 0.108E+03 -.143E+03 0.384E+02 0.452E+01 0.128E+02 -.173E-02 0.845E-03 -.737E-02 -.214E+02 -.113E+03 -.130E+03 0.598E+02 0.108E+03 0.143E+03 -.384E+02 0.452E+01 -.128E+02 0.173E-02 0.845E-03 0.737E-02 -.214E+02 0.113E+03 -.130E+03 0.598E+02 -.108E+03 0.143E+03 -.384E+02 -.452E+01 -.128E+02 0.173E-02 -.845E-03 0.737E-02 0.214E+02 0.113E+03 0.130E+03 -.598E+02 -.108E+03 -.143E+03 0.384E+02 -.452E+01 0.128E+02 -.173E-02 -.845E-03 -.737E-02 0.221E+02 0.973E+02 0.110E+03 -.581E+02 -.839E+02 -.111E+03 0.359E+02 -.134E+02 0.102E+01 0.753E-02 0.441E-02 -.423E-02 -.221E+02 0.973E+02 -.110E+03 0.581E+02 -.839E+02 0.111E+03 -.359E+02 -.134E+02 -.102E+01 -.753E-02 0.441E-02 0.423E-02 -.221E+02 -.973E+02 -.110E+03 0.581E+02 0.839E+02 0.111E+03 -.359E+02 0.134E+02 -.102E+01 -.753E-02 -.441E-02 0.423E-02 0.221E+02 -.973E+02 0.110E+03 -.581E+02 0.839E+02 -.111E+03 0.359E+02 0.134E+02 0.102E+01 0.753E-02 -.441E-02 -.423E-02 -.213E+02 0.301E+02 -.266E+02 0.434E+02 -.831E+01 0.394E+02 -.220E+02 -.219E+02 -.128E+02 0.340E-02 -.993E-03 0.186E-02 0.213E+02 0.301E+02 0.266E+02 -.434E+02 -.831E+01 -.394E+02 0.220E+02 -.219E+02 0.128E+02 -.340E-02 -.994E-03 -.186E-02 0.213E+02 -.301E+02 0.266E+02 -.434E+02 0.831E+01 -.394E+02 0.220E+02 0.219E+02 0.128E+02 -.340E-02 0.993E-03 -.186E-02 -.213E+02 -.301E+02 -.266E+02 0.434E+02 0.831E+01 0.394E+02 -.220E+02 0.219E+02 -.128E+02 0.340E-02 0.994E-03 0.186E-02 0.348E+02 0.440E-05 -.510E+02 -.634E+02 0.318E-11 0.286E+02 0.285E+02 0.000E+00 0.225E+02 -.501E-02 -.522E-07 -.463E-02 -.348E+02 -.440E-05 0.510E+02 0.634E+02 -.465E-11 -.286E+02 -.285E+02 0.000E+00 -.225E+02 0.501E-02 0.522E-07 0.463E-02 -.732E+02 0.517E-05 -.344E+02 0.811E+02 0.714E-12 0.359E+02 -.789E+01 0.000E+00 -.139E+01 0.621E-03 -.119E-06 0.259E-03 0.732E+02 -.517E-05 0.344E+02 -.811E+02 -.524E-12 -.359E+02 0.789E+01 0.000E+00 0.139E+01 -.621E-03 0.119E-06 -.259E-03 0.310E+02 0.180E-05 -.921E+02 -.350E+02 0.498E-12 0.998E+02 0.401E+01 0.339E-20 -.752E+01 0.243E-03 0.837E-07 0.157E-03 -.310E+02 -.180E-05 0.921E+02 0.350E+02 0.741E-12 -.998E+02 -.401E+01 -.339E-20 0.752E+01 -.243E-03 -.837E-07 -.157E-03 -.522E+02 -.336E-06 -.392E+02 0.589E+02 0.359E-12 0.422E+02 -.668E+01 0.000E+00 -.303E+01 -.139E-03 -.597E-07 0.887E-04 0.522E+02 0.336E-06 0.392E+02 -.589E+02 -.872E-12 -.422E+02 0.668E+01 0.000E+00 0.303E+01 0.139E-03 0.597E-07 -.887E-04 0.493E+02 0.252E-05 -.858E+02 -.546E+02 -.431E-12 0.923E+02 0.534E+01 0.000E+00 -.648E+01 0.585E-03 0.566E-07 -.512E-03 -.493E+02 -.252E-05 0.858E+02 0.546E+02 -.161E-12 -.923E+02 -.534E+01 0.000E+00 0.648E+01 -.585E-03 -.566E-07 0.512E-03 -.337E+02 0.299E+02 -.478E+02 0.379E+02 -.320E+02 0.529E+02 -.420E+01 0.214E+01 -.512E+01 0.657E-04 0.304E-03 -.156E-03 0.337E+02 0.299E+02 0.478E+02 -.379E+02 -.320E+02 -.529E+02 0.420E+01 0.214E+01 0.512E+01 -.657E-04 0.304E-03 0.155E-03 0.337E+02 -.299E+02 0.478E+02 -.379E+02 0.320E+02 -.529E+02 0.420E+01 -.214E+01 0.512E+01 -.657E-04 -.304E-03 0.156E-03 -.337E+02 -.299E+02 -.478E+02 0.379E+02 0.320E+02 0.529E+02 -.420E+01 -.214E+01 -.512E+01 0.657E-04 -.304E-03 -.155E-03 0.417E+02 0.630E+02 0.226E+02 -.460E+02 -.688E+02 -.248E+02 0.426E+01 0.585E+01 0.228E+01 -.284E-04 0.493E-03 -.202E-03 -.417E+02 0.630E+02 -.226E+02 0.460E+02 -.688E+02 0.248E+02 -.426E+01 0.585E+01 -.228E+01 0.284E-04 0.493E-03 0.202E-03 -.417E+02 -.630E+02 -.226E+02 0.460E+02 0.688E+02 0.248E+02 -.426E+01 -.585E+01 -.228E+01 0.284E-04 -.493E-03 0.202E-03 0.417E+02 -.630E+02 0.226E+02 -.460E+02 0.688E+02 -.248E+02 0.426E+01 -.585E+01 0.228E+01 -.284E-04 -.493E-03 -.202E-03 -.591E+02 -.159E+02 0.519E+02 0.657E+02 0.150E+02 -.565E+02 -.655E+01 0.937E+00 0.460E+01 -.712E-03 0.259E-03 -.252E-06 0.591E+02 -.159E+02 -.519E+02 -.657E+02 0.150E+02 0.565E+02 0.655E+01 0.937E+00 -.460E+01 0.712E-03 0.259E-03 0.314E-06 0.591E+02 0.159E+02 -.519E+02 -.657E+02 -.150E+02 0.565E+02 0.655E+01 -.937E+00 -.460E+01 0.712E-03 -.259E-03 0.252E-06 -.591E+02 0.159E+02 0.519E+02 0.657E+02 -.150E+02 -.565E+02 -.655E+01 -.937E+00 0.460E+01 -.712E-03 -.259E-03 -.314E-06 -.308E+02 -.467E+02 -.252E+02 0.333E+02 0.503E+02 0.319E+02 -.249E+01 -.359E+01 -.666E+01 -.448E-03 0.181E-03 -.269E-03 0.308E+02 -.467E+02 0.252E+02 -.333E+02 0.503E+02 -.319E+02 0.249E+01 -.359E+01 0.666E+01 0.448E-03 0.181E-03 0.269E-03 0.308E+02 0.467E+02 0.252E+02 -.333E+02 -.503E+02 -.319E+02 0.249E+01 0.359E+01 0.666E+01 0.448E-03 -.181E-03 0.269E-03 -.308E+02 0.467E+02 -.252E+02 0.333E+02 -.503E+02 0.319E+02 -.249E+01 0.359E+01 -.666E+01 -.448E-03 -.181E-03 -.269E-03 -.482E+02 0.289E+02 0.670E+02 0.534E+02 -.297E+02 -.736E+02 -.514E+01 0.788E+00 0.661E+01 0.511E-03 0.418E-03 -.377E-03 0.482E+02 0.289E+02 -.670E+02 -.534E+02 -.297E+02 0.736E+02 0.514E+01 0.788E+00 -.661E+01 -.511E-03 0.418E-03 0.377E-03 0.482E+02 -.289E+02 -.670E+02 -.534E+02 0.297E+02 0.736E+02 0.514E+01 -.788E+00 -.661E+01 -.511E-03 -.418E-03 0.377E-03 -.482E+02 -.289E+02 0.670E+02 0.534E+02 0.297E+02 -.736E+02 -.514E+01 -.788E+00 0.661E+01 0.511E-03 -.418E-03 -.377E-03 -.329E+02 0.488E+02 -.219E+02 0.359E+02 -.527E+02 0.281E+02 -.295E+01 0.386E+01 -.624E+01 0.496E-03 -.100E-04 0.337E-03 0.329E+02 0.488E+02 0.219E+02 -.359E+02 -.527E+02 -.281E+02 0.295E+01 0.386E+01 0.624E+01 -.496E-03 -.100E-04 -.337E-03 0.329E+02 -.488E+02 0.219E+02 -.359E+02 0.527E+02 -.281E+02 0.295E+01 -.386E+01 0.624E+01 -.496E-03 0.100E-04 -.337E-03 -.329E+02 -.488E+02 -.219E+02 0.359E+02 0.527E+02 0.281E+02 -.295E+01 -.386E+01 -.624E+01 0.496E-03 0.100E-04 0.337E-03 -.243E+01 0.800E+02 -.982E+00 0.305E+01 -.876E+02 0.217E+00 -.651E+00 0.765E+01 0.779E+00 0.391E-03 0.241E-03 0.141E-03 0.243E+01 0.800E+02 0.982E+00 -.305E+01 -.876E+02 -.217E+00 0.651E+00 0.765E+01 -.779E+00 -.391E-03 0.241E-03 -.141E-03 0.243E+01 -.800E+02 0.982E+00 -.305E+01 0.876E+02 -.217E+00 0.651E+00 -.765E+01 -.779E+00 -.391E-03 -.241E-03 -.141E-03 -.243E+01 -.800E+02 -.982E+00 0.305E+01 0.876E+02 0.217E+00 -.651E+00 -.765E+01 0.779E+00 0.391E-03 -.241E-03 0.141E-03 0.459E+02 -.125E+02 0.205E+02 -.528E+02 0.144E+02 -.241E+02 0.686E+01 -.192E+01 0.361E+01 0.286E-03 0.112E-03 0.259E-03 -.459E+02 -.125E+02 -.205E+02 0.528E+02 0.144E+02 0.241E+02 -.686E+01 -.192E+01 -.361E+01 -.286E-03 0.112E-03 -.259E-03 -.459E+02 0.125E+02 -.205E+02 0.528E+02 -.144E+02 0.241E+02 -.686E+01 0.192E+01 -.361E+01 -.286E-03 -.112E-03 -.259E-03 0.459E+02 0.125E+02 0.205E+02 -.528E+02 -.144E+02 -.241E+02 0.686E+01 0.192E+01 0.361E+01 0.286E-03 -.112E-03 0.259E-03 -.595E+02 0.428E-05 0.150E+02 0.668E+02 0.577E-12 -.175E+02 -.714E+01 0.000E+00 0.245E+01 -.919E-03 -.253E-07 -.220E-03 0.595E+02 -.428E-05 -.150E+02 -.668E+02 -.899E-12 0.175E+02 0.714E+01 0.000E+00 -.245E+01 0.919E-03 0.253E-07 0.220E-03 0.120E+02 -.505E-08 -.787E+02 -.123E+02 0.560E-12 0.869E+02 0.319E+00 0.000E+00 -.810E+01 -.400E-03 0.536E-07 -.683E-03 -.120E+02 0.505E-08 0.787E+02 0.123E+02 0.645E-13 -.869E+02 -.319E+00 0.000E+00 0.810E+01 0.400E-03 -.536E-07 0.683E-03 ----------------------------------------------------------------------------------------------- -.825E-10 -.207E-09 0.295E-09 0.000E+00 -.622E-12 -.227E-12 0.178E-14 -.115E-13 -.355E-14 0.334E-12 0.805E-11 0.468E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45322 0.00000 3.94284 -0.006421 -0.000000 -0.038951 5.45473 0.00000 5.34548 0.006421 -0.000000 0.038951 2.90910 0.00000 8.63058 -0.003436 -0.000000 0.034128 15.99885 0.00000 0.65774 0.003436 -0.000000 -0.034128 22.93239 4.90405 7.77317 -0.010176 0.016552 -0.009267 15.77505 4.90405 1.35490 0.010176 0.016552 0.009267 5.87531 3.03386 1.43502 0.010176 -0.016552 0.009267 13.03265 3.03386 7.85330 -0.010176 -0.016552 -0.009267 9.45398 0.00000 4.64416 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50410 3.96896 4.68422 0.000000 -0.000000 -0.000000 14.40385 3.96896 4.60410 0.000000 -0.000000 -0.000000 19.62375 4.00592 2.18883 -0.014978 -0.003380 -0.031218 19.08369 4.00592 6.93924 0.014978 -0.003380 0.031218 9.18395 3.93199 7.01937 0.014978 0.003380 0.031218 9.72400 3.93199 2.26895 -0.014978 0.003380 -0.031218 21.26112 5.24904 4.70977 -0.025277 -0.073062 0.028047 17.44632 5.24904 4.41830 0.025277 -0.073062 -0.028047 7.54658 2.68887 4.49842 0.025277 0.073062 -0.028047 11.36137 2.68887 4.78990 -0.025277 0.073062 0.028047 16.99013 2.73543 9.22840 0.007742 -0.003699 -0.008825 21.71732 2.73543 -0.10033 -0.007742 -0.003699 0.008825 11.81757 5.20248 -0.02020 -0.007742 0.003699 0.008825 7.09038 5.20248 9.30853 0.007742 0.003699 -0.008825 3.93722 0.00000 2.44203 -0.023809 -0.000000 0.004129 14.97073 0.00000 6.84629 0.023809 -0.000000 -0.004129 2.14116 0.00000 5.52745 0.020893 -0.000000 0.023922 16.76679 0.00000 3.76087 -0.020893 -0.000000 -0.023922 23.35726 6.15997 1.14058 -0.017143 -0.006798 -0.006507 15.35018 6.15997 7.98749 0.017143 -0.006798 0.006507 5.45044 1.77795 8.06761 0.017143 0.006798 0.006507 13.45751 1.77795 1.22071 -0.017143 0.006798 -0.006507 20.36920 3.87714 8.51152 0.006514 -0.008593 -0.026533 18.33825 3.87714 0.61655 -0.006514 -0.008593 0.026533 8.43850 4.06078 0.69667 -0.006514 0.008593 0.026533 10.46945 4.06078 8.59165 0.006514 0.008593 -0.026533 20.88345 4.13141 3.81554 -0.047712 -0.000008 0.015697 17.82399 4.13141 5.31253 0.047712 -0.000008 -0.015697 7.92424 3.80651 5.39266 0.047712 0.000008 -0.015697 10.98371 3.80651 3.89566 -0.047712 0.000008 0.015697 20.64696 5.07459 6.03881 0.014754 0.002511 -0.026998 18.06049 5.07459 3.08926 -0.014754 0.002511 0.026998 8.16074 2.86332 3.16938 -0.014754 -0.002511 0.026998 10.74721 2.86332 6.11894 0.014754 -0.002511 -0.026998 20.82986 6.54913 4.09739 -0.014758 0.013640 -0.048080 17.87759 6.54913 5.03068 0.014758 0.013640 0.048080 7.97784 1.38879 5.11081 0.014758 -0.013640 0.048080 10.93011 1.38879 4.17752 -0.014758 -0.013640 -0.048080 20.29117 1.45629 8.74074 -0.023480 -0.047375 0.026555 18.41627 1.45629 0.38733 0.023480 -0.047375 -0.026555 8.51653 6.48162 0.46746 0.023480 0.047375 -0.026555 10.39143 6.48162 8.82086 -0.023480 0.047375 0.026555 21.18456 2.91525 1.27674 -0.010338 -0.013853 0.088235 17.52289 2.91525 7.85133 0.010338 -0.013853 -0.088235 7.62314 5.02267 7.93146 0.010338 0.013853 -0.088235 11.28481 5.02267 1.35687 -0.010338 0.013853 0.088235 22.74370 5.31771 4.85290 0.060024 0.034528 -0.014086 15.96374 5.31771 4.27517 -0.060024 0.034528 0.014086 6.06400 2.62020 4.35529 -0.060024 -0.034528 0.014086 12.84395 2.62020 4.93303 0.060024 -0.034528 -0.014086 3.38497 2.65718 0.06755 0.049843 0.021706 0.024496 15.52298 2.65718 9.22077 -0.049843 0.021706 -0.024496 25.42273 5.28074 9.14064 -0.049843 -0.021706 -0.024496 13.28472 5.28074 -0.01257 0.049843 -0.021706 0.024496 0.82030 0.00000 1.89697 -0.162780 -0.000000 -0.102402 18.08765 0.00000 7.39135 0.162780 -0.000000 0.102402 9.97796 0.00000 6.61228 -0.080912 -0.000000 -0.049556 8.92999 0.00000 2.67604 0.080912 -0.000000 0.049556 3.57490 2.68748 6.00233 -0.050148 -0.058776 -0.005113 15.33305 2.68748 3.28599 0.050148 -0.058776 0.005113 25.23280 5.25044 3.20586 0.050148 0.058776 0.005113 13.47464 5.25044 5.92221 -0.050148 0.058776 -0.005113 20.35405 5.79856 1.43139 -0.021750 -0.035927 -0.032421 18.35339 5.79856 7.69668 0.021750 -0.035927 0.032421 8.45365 2.13936 7.77681 0.021750 0.035927 0.032421 10.45430 2.13936 1.51152 -0.021750 0.035927 -0.032421 19.70693 2.18820 6.15837 -0.036054 0.020027 -0.049431 19.00052 2.18820 2.96970 0.036054 0.020027 0.049431 9.10077 5.74971 3.04982 0.036054 -0.020027 0.049431 9.80718 5.74971 6.23850 -0.036054 -0.020027 -0.049431 3.60282 3.00206 3.11376 0.037900 -0.071224 0.017041 15.30513 3.00206 6.17456 -0.037900 -0.071224 -0.017041 25.20488 4.93585 6.09443 -0.037900 0.071224 -0.017041 13.50256 4.93585 3.03364 0.037900 0.071224 0.017041 12.20315 0.00000 7.94861 -0.094515 -0.000000 0.042637 6.70480 0.00000 1.33971 0.094515 -0.000000 -0.042637 1.78497 0.00000 2.08209 0.081892 -0.000000 0.017994 17.12298 0.00000 7.20623 -0.081892 -0.000000 -0.017994 0.37460 0.00000 2.75868 0.003177 -0.000000 0.119699 18.53335 0.00000 6.52964 -0.003177 -0.000000 -0.119699 10.88156 0.00000 7.03809 0.016565 -0.000000 0.001296 8.02639 0.00000 2.25023 -0.016565 -0.000000 -0.001296 9.36299 0.00000 7.36555 0.032192 -0.000000 -0.048266 9.54496 0.00000 1.92277 -0.032192 -0.000000 0.048266 4.17811 2.35285 6.73650 -0.007017 0.039847 0.007059 14.72984 2.35285 2.55182 0.007017 0.039847 -0.007059 24.62959 5.58506 2.47169 0.007017 -0.039847 -0.007059 14.07786 5.58506 6.65638 -0.007017 -0.039847 0.007059 3.03122 1.90692 5.71489 0.040841 0.038569 0.050445 15.87673 1.90692 3.57343 -0.040841 0.038569 -0.050445 25.77648 6.03099 3.49330 -0.040841 -0.038569 -0.050445 12.93097 6.03099 5.63476 0.040841 -0.038569 0.050445 21.16666 5.68630 0.88744 0.000421 -0.001209 0.015232 17.54078 5.68630 8.24063 -0.000421 -0.001209 -0.015232 7.64104 2.25161 8.32076 -0.000421 0.001209 -0.015232 11.26692 2.25161 0.96757 0.000421 0.001209 0.015232 20.68245 6.23838 2.25033 -0.022325 0.029176 0.070443 18.02499 6.23838 6.87774 0.022325 0.029176 -0.070443 8.12525 1.69953 6.95786 0.022325 -0.029176 -0.070443 10.78271 1.69953 2.33046 -0.022325 -0.029176 0.070443 20.31968 2.09315 5.40718 0.084280 0.022009 -0.024129 18.38776 2.09315 3.72089 -0.084280 0.022009 0.024129 8.48802 5.84477 3.80102 -0.084280 -0.022009 0.024129 10.41994 5.84477 5.48730 0.084280 -0.022009 -0.024129 20.09873 1.70332 6.92434 -0.005716 -0.053524 0.003705 18.60871 1.70332 2.20373 0.005716 -0.053524 -0.003705 8.70897 6.23459 2.28386 0.005716 0.053524 -0.003705 10.19899 6.23459 7.00447 -0.005716 0.053524 0.003705 3.67872 2.02025 3.00850 -0.004572 0.039450 0.025580 15.22923 2.02025 6.27982 0.004572 0.039450 -0.025580 25.12898 5.91766 6.19970 0.004572 -0.039450 -0.025580 13.57847 5.91766 2.92837 -0.004572 -0.039450 0.025580 22.55289 3.22588 2.50452 -0.005722 -0.004583 -0.001507 16.15456 3.22588 6.62355 0.005722 -0.004583 0.001507 6.25481 4.71204 6.70368 0.005722 0.004583 0.001507 12.65314 4.71204 2.58464 -0.005722 0.004583 -0.001507 13.14807 0.00000 7.65387 0.108165 -0.000000 -0.031955 5.75988 0.00000 1.63445 -0.108165 -0.000000 0.031955 12.18896 0.00000 8.93060 0.006950 -0.000000 -0.018132 6.71900 0.00000 0.35772 -0.006950 -0.000000 0.018132 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0584124586 eV energy without entropy= -689.0584124586 energy(sigma->0) = -689.05841246 d Force = 0.6430335E-02[ 0.579E-02, 0.708E-02] d Energy = 0.6743854E-02-0.314E-03 d Force = 0.3209644E+01[ 0.321E+01, 0.321E+01] d Ewald = 0.2913005E+01 0.297E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6354059E-02 (-0.7690214E+00) number of electron 560.0000034 magnetization augmentation part 35.1191951 magnetization free energy = -0.676292425543E+03 energy without entropy= -0.676292425543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1558282E-01 (-0.1812988E-01) number of electron 560.0000034 magnetization augmentation part 35.1201005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8867 0.8867 free energy = -0.676308008363E+03 energy without entropy= -0.676308008363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.7026316E-03 (-0.3396633E-03) number of electron 560.0000034 magnetization augmentation part 35.1191009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2826 1.1281 1.4370 free energy = -0.676307305731E+03 energy without entropy= -0.676307305731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1359396E-03 (-0.2070170E-03) number of electron 560.0000034 magnetization augmentation part 35.1185210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3625 2.1185 0.9845 0.9845 free energy = -0.676307169792E+03 energy without entropy= -0.676307169792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1927660E-04 (-0.3120742E-04) number of electron 560.0000034 magnetization augmentation part 35.1187491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 2.4504 1.0690 1.0690 0.8391 free energy = -0.676307189068E+03 energy without entropy= -0.676307189068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.9375777E-05 (-0.8808481E-05) number of electron 560.0000034 magnetization augmentation part 35.1187491 magnetization free energy = -0.676307198444E+03 energy without entropy= -0.676307198444E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2524 2 -35.2524 3 -34.9546 4 -34.9546 5 -34.8139 6 -34.8139 7 -34.8139 8 -34.8139 9 -38.8257 10 -38.9823 11 -38.8085 12 -38.8085 13 -38.8377 14 -38.8377 15 -38.8377 16 -38.8377 17 -94.9712 18 -94.9712 19 -94.9712 20 -94.9712 21 -94.7260 22 -94.7260 23 -94.7260 24 -94.7260 25 -93.7302 26 -93.7302 27 -93.1941 28 -93.1941 29 -93.0404 30 -93.0404 31 -93.0404 32 -93.0404 33 -74.3088 34 -74.3088 35 -74.3088 36 -74.3088 37 -74.4990 38 -74.4990 39 -74.4990 40 -74.4990 41 -74.4677 42 -74.4677 43 -74.4677 44 -74.4677 45 -74.6368 46 -74.6368 47 -74.6368 48 -74.6368 49 -74.4843 50 -74.4843 51 -74.4843 52 -74.4843 53 -74.3764 54 -74.3764 55 -74.3764 56 -74.3764 57 -74.5478 58 -74.5479 59 -74.5478 60 -74.5479 61 -74.0620 62 -74.0620 63 -74.0620 64 -74.0620 65 -74.9465 66 -74.9465 67 -74.5503 68 -74.5503 69 -74.8893 70 -74.8893 71 -74.8893 72 -74.8893 73 -74.8247 74 -74.8247 75 -74.8247 76 -74.8247 77 -75.0916 78 -75.0916 79 -75.0916 80 -75.0916 81 -74.9418 82 -74.9418 83 -74.9418 84 -74.9418 85 -74.8402 86 -74.8402 87 -38.4714 88 -38.4714 89 -38.8337 90 -38.8337 91 -37.7091 92 -37.7091 93 -38.6495 94 -38.6495 95 -38.0112 96 -38.0113 97 -38.0112 98 -38.0113 99 -38.3539 100 -38.3539 101 -38.3539 102 -38.3539 103 -38.2849 104 -38.2849 105 -38.2849 106 -38.2849 107 -38.4123 108 -38.4124 109 -38.4123 110 -38.4124 111 -38.8484 112 -38.8483 113 -38.8484 114 -38.8483 115 -38.5096 116 -38.5096 117 -38.5096 118 -38.5096 119 -38.4424 120 -38.4423 121 -38.4424 122 -38.4423 123 -38.2635 124 -38.2636 125 -38.2635 126 -38.2636 127 -38.3676 128 -38.3676 129 -38.4796 130 -38.4796 E-fermi : -0.0133 XC(G=0): -8.6853 alpha+bet : -7.9394 Fermi energy: -0.0133369554 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9773 2.00000 2 -27.9773 2.00000 3 -27.6940 2.00000 4 -27.6940 2.00000 5 -27.5508 2.00000 6 -27.5508 2.00000 7 -27.5438 2.00000 8 -27.5437 2.00000 9 -23.4378 2.00000 10 -23.4275 2.00000 11 -23.3747 2.00000 12 -23.3705 2.00000 13 -23.1684 2.00000 14 -23.1632 2.00000 15 -23.1042 2.00000 16 -23.0996 2.00000 17 -19.8756 2.00000 18 -19.8375 2.00000 19 -19.8223 2.00000 20 -19.7858 2.00000 21 -19.7400 2.00000 22 -19.7104 2.00000 23 -19.7091 2.00000 24 -19.7083 2.00000 25 -19.6331 2.00000 26 -19.6279 2.00000 27 -19.6110 2.00000 28 -19.5928 2.00000 29 -19.5922 2.00000 30 -19.5885 2.00000 31 -19.5597 2.00000 32 -19.5564 2.00000 33 -19.4918 2.00000 34 -19.4891 2.00000 35 -19.4541 2.00000 36 -19.4468 2.00000 37 -19.2751 2.00000 38 -19.2276 2.00000 39 -19.2004 2.00000 40 -19.1964 2.00000 41 -19.1885 2.00000 42 -19.1793 2.00000 43 -19.1744 2.00000 44 -19.1596 2.00000 45 -19.1537 2.00000 46 -19.1129 2.00000 47 -19.0911 2.00000 48 -19.0639 2.00000 49 -19.0398 2.00000 50 -19.0273 2.00000 51 -19.0038 2.00000 52 -18.9753 2.00000 53 -18.9739 2.00000 54 -18.9662 2.00000 55 -18.9135 2.00000 56 -18.9060 2.00000 57 -18.9024 2.00000 58 -18.8977 2.00000 59 -18.8592 2.00000 60 -18.8341 2.00000 61 -18.7967 2.00000 62 -18.7687 2.00000 63 -13.4042 2.00000 64 -13.4025 2.00000 65 -12.8274 2.00000 66 -12.8208 2.00000 67 -12.7690 2.00000 68 -12.7655 2.00000 69 -12.6737 2.00000 70 -12.6700 2.00000 71 -11.4961 2.00000 72 -11.4959 2.00000 73 -11.4848 2.00000 74 -11.4828 2.00000 75 -11.4487 2.00000 76 -11.4486 2.00000 77 -11.2282 2.00000 78 -11.2267 2.00000 79 -11.1999 2.00000 80 -11.1953 2.00000 81 -11.1870 2.00000 82 -11.1867 2.00000 83 -11.1378 2.00000 84 -11.1286 2.00000 85 -11.1038 2.00000 86 -11.0971 2.00000 87 -11.0716 2.00000 88 -11.0680 2.00000 89 -11.0484 2.00000 90 -11.0428 2.00000 91 -11.0425 2.00000 92 -11.0389 2.00000 93 -11.0263 2.00000 94 -11.0253 2.00000 95 -9.4435 2.00000 96 -9.2698 2.00000 97 -9.2538 2.00000 98 -9.1032 2.00000 99 -9.0664 2.00000 100 -8.8634 2.00000 101 -8.8475 2.00000 102 -8.6926 2.00000 103 -7.9630 2.00000 104 -7.7983 2.00000 105 -7.7828 2.00000 106 -7.6649 2.00000 107 -7.6509 2.00000 108 -7.6252 2.00000 109 -7.5941 2.00000 110 -7.5870 2.00000 111 -7.5359 2.00000 112 -7.4929 2.00000 113 -7.4813 2.00000 114 -7.4524 2.00000 115 -7.3972 2.00000 116 -7.3958 2.00000 117 -7.3836 2.00000 118 -7.3423 2.00000 119 -7.3146 2.00000 120 -7.2957 2.00000 121 -7.2956 2.00000 122 -7.2582 2.00000 123 -7.1787 2.00000 124 -7.0525 2.00000 125 -7.0198 2.00000 126 -6.9653 2.00000 127 -6.9519 2.00000 128 -6.8601 2.00000 129 -6.7717 2.00000 130 -6.7635 2.00000 131 -6.6456 2.00000 132 -6.6428 2.00000 133 -6.6342 2.00000 134 -6.5817 2.00000 135 -6.5694 2.00000 136 -6.4656 2.00000 137 -6.3846 2.00000 138 -6.3768 2.00000 139 -6.3291 2.00000 140 -6.2399 2.00000 141 -6.2346 2.00000 142 -6.2166 2.00000 143 -6.0858 2.00000 144 -6.0770 2.00000 145 -5.9717 2.00000 146 -5.9639 2.00000 147 -5.7703 2.00000 148 -5.7304 2.00000 149 -5.3057 2.00000 150 -5.2677 2.00000 151 -5.1036 2.00000 152 -5.0705 2.00000 153 -4.8994 2.00000 154 -4.8675 2.00000 155 -4.8379 2.00000 156 -4.7895 2.00000 157 -4.7431 2.00000 158 -4.6277 2.00000 159 -4.5181 2.00000 160 -4.5172 2.00000 161 -4.5137 2.00000 162 -4.4385 2.00000 163 -4.3897 2.00000 164 -4.3404 2.00000 165 -4.3303 2.00000 166 -4.2758 2.00000 167 -4.1630 2.00000 168 -4.1515 2.00000 169 -3.7632 2.00000 170 -3.7456 2.00000 171 -3.7315 2.00000 172 -3.6554 2.00000 173 -3.6263 2.00000 174 -3.6004 2.00000 175 -3.5276 2.00000 176 -3.5027 2.00000 177 -3.4619 2.00000 178 -3.4273 2.00000 179 -3.4010 2.00000 180 -3.3266 2.00000 181 -3.2756 2.00000 182 -3.2713 2.00000 183 -3.2628 2.00000 184 -3.2469 2.00000 185 -3.1862 2.00000 186 -3.1816 2.00000 187 -3.1618 2.00000 188 -3.1296 2.00000 189 -3.1242 2.00000 190 -3.0891 2.00000 191 -3.0493 2.00000 192 -2.9909 2.00000 193 -2.9612 2.00000 194 -2.9329 2.00000 195 -2.9143 2.00000 196 -2.8537 2.00000 197 -2.8397 2.00000 198 -2.8348 2.00000 199 -2.8233 2.00000 200 -2.7705 2.00000 201 -2.7599 2.00000 202 -2.6725 2.00000 203 -2.6110 2.00000 204 -2.6049 2.00000 205 -2.5687 2.00000 206 -2.5547 2.00000 207 -2.5380 2.00000 208 -2.5043 2.00000 209 -2.4106 2.00000 210 -2.3967 2.00000 211 -2.2867 2.00000 212 -2.2529 2.00000 213 -2.2227 2.00000 214 -2.2116 2.00000 215 -2.1629 2.00000 216 -2.1492 2.00000 217 -2.1392 2.00000 218 -2.1013 2.00000 219 -2.0472 2.00000 220 -2.0037 2.00000 221 -1.9565 2.00000 222 -1.9382 2.00000 223 -1.9090 2.00000 224 -1.8100 2.00000 225 -1.7473 2.00000 226 -1.7407 2.00000 227 -1.7134 2.00000 228 -1.6781 2.00000 229 -1.5642 2.00000 230 -1.5578 2.00000 231 -1.5195 2.00000 232 -1.5049 2.00000 233 -1.4810 2.00000 234 -1.4809 2.00000 235 -1.3480 2.00000 236 -1.3256 2.00000 237 -1.2763 2.00000 238 -1.2517 2.00000 239 -1.1970 2.00000 240 -1.1968 2.00000 241 -1.1875 2.00000 242 -1.1644 2.00000 243 -1.1471 2.00000 244 -1.1368 2.00000 245 -1.1200 2.00000 246 -1.0837 2.00000 247 -1.0651 2.00000 248 -1.0400 2.00000 249 -1.0330 2.00000 250 -1.0282 2.00000 251 -1.0088 2.00000 252 -0.9784 2.00000 253 -0.9429 2.00000 254 -0.9370 2.00000 255 -0.9343 2.00000 256 -0.9257 2.00000 257 -0.8950 2.00000 258 -0.8808 2.00000 259 -0.8802 2.00000 260 -0.8750 2.00000 261 -0.8492 2.00000 262 -0.8316 2.00000 263 -0.8102 2.00000 264 -0.8029 2.00000 265 -0.7759 2.00000 266 -0.7729 2.00000 267 -0.7468 2.00000 268 -0.7260 2.00000 269 -0.7172 2.00000 270 -0.7101 2.00000 271 -0.6503 2.00000 272 -0.6320 2.00000 273 -0.6249 2.00000 274 -0.6167 2.00000 275 -0.5754 2.00000 276 -0.5623 2.00000 277 -0.5581 2.00000 278 -0.5360 2.00000 279 -0.3025 2.00000 280 -0.2969 2.00000 281 4.6954 0.00000 282 5.8321 0.00000 283 6.0568 0.00000 284 6.3526 0.00000 285 6.4868 0.00000 286 6.6335 0.00000 287 6.6999 0.00000 288 6.7218 0.00000 289 6.8776 0.00000 290 6.9698 0.00000 291 7.0751 0.00000 292 7.1160 0.00000 293 7.1452 0.00000 294 7.2564 0.00000 295 7.2898 0.00000 296 7.3382 0.00000 297 7.3713 0.00000 298 7.4954 0.00000 299 7.5574 0.00000 300 7.6534 0.00000 301 7.6771 0.00000 302 7.7072 0.00000 303 7.7398 0.00000 304 7.7869 0.00000 305 7.8123 0.00000 306 7.8660 0.00000 307 7.8925 0.00000 308 7.9223 0.00000 309 7.9538 0.00000 310 8.0264 0.00000 311 8.0526 0.00000 312 8.0872 0.00000 313 8.0991 0.00000 314 8.1348 0.00000 315 8.1567 0.00000 316 8.1673 0.00000 317 8.2055 0.00000 318 8.2077 0.00000 319 8.2368 0.00000 320 8.2594 0.00000 321 8.2776 0.00000 322 8.3503 0.00000 323 8.3554 0.00000 324 8.4465 0.00000 325 8.4530 0.00000 326 8.4661 0.00000 327 8.5069 0.00000 328 8.5495 0.00000 329 8.5942 0.00000 330 8.6581 0.00000 331 8.6630 0.00000 332 8.6780 0.00000 333 8.6859 0.00000 334 8.7384 0.00000 335 8.7478 0.00000 336 8.7870 0.00000 337 8.8223 0.00000 338 8.8490 0.00000 339 8.9119 0.00000 340 8.9225 0.00000 341 8.9397 0.00000 342 8.9876 0.00000 343 9.0035 0.00000 344 9.0215 0.00000 345 9.0361 0.00000 346 9.0741 0.00000 347 9.1239 0.00000 348 9.1519 0.00000 349 9.1616 0.00000 350 9.1960 0.00000 351 9.2354 0.00000 352 9.3128 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9773 2.00000 2 -27.9773 2.00000 3 -27.6940 2.00000 4 -27.6940 2.00000 5 -27.5508 2.00000 6 -27.5508 2.00000 7 -27.5437 2.00000 8 -27.5437 2.00000 9 -23.4371 2.00000 10 -23.4283 2.00000 11 -23.3755 2.00000 12 -23.3697 2.00000 13 -23.1689 2.00000 14 -23.1627 2.00000 15 -23.1036 2.00000 16 -23.1002 2.00000 17 -19.8753 2.00000 18 -19.8362 2.00000 19 -19.8227 2.00000 20 -19.7887 2.00000 21 -19.7342 2.00000 22 -19.7167 2.00000 23 -19.7090 2.00000 24 -19.7045 2.00000 25 -19.6344 2.00000 26 -19.6313 2.00000 27 -19.6117 2.00000 28 -19.5999 2.00000 29 -19.5911 2.00000 30 -19.5761 2.00000 31 -19.5627 2.00000 32 -19.5557 2.00000 33 -19.4906 2.00000 34 -19.4904 2.00000 35 -19.4505 2.00000 36 -19.4501 2.00000 37 -19.2730 2.00000 38 -19.2301 2.00000 39 -19.1990 2.00000 40 -19.1963 2.00000 41 -19.1932 2.00000 42 -19.1808 2.00000 43 -19.1740 2.00000 44 -19.1607 2.00000 45 -19.1541 2.00000 46 -19.1109 2.00000 47 -19.0848 2.00000 48 -19.0562 2.00000 49 -19.0442 2.00000 50 -19.0325 2.00000 51 -19.0040 2.00000 52 -18.9764 2.00000 53 -18.9739 2.00000 54 -18.9661 2.00000 55 -18.9144 2.00000 56 -18.9051 2.00000 57 -18.9015 2.00000 58 -18.8981 2.00000 59 -18.8593 2.00000 60 -18.8339 2.00000 61 -18.7966 2.00000 62 -18.7690 2.00000 63 -13.4034 2.00000 64 -13.4033 2.00000 65 -12.8246 2.00000 66 -12.8239 2.00000 67 -12.7676 2.00000 68 -12.7668 2.00000 69 -12.6719 2.00000 70 -12.6715 2.00000 71 -11.4963 2.00000 72 -11.4959 2.00000 73 -11.4842 2.00000 74 -11.4834 2.00000 75 -11.4487 2.00000 76 -11.4486 2.00000 77 -11.2275 2.00000 78 -11.2274 2.00000 79 -11.1987 2.00000 80 -11.1983 2.00000 81 -11.1866 2.00000 82 -11.1860 2.00000 83 -11.1335 2.00000 84 -11.1334 2.00000 85 -11.1002 2.00000 86 -11.1001 2.00000 87 -11.0697 2.00000 88 -11.0697 2.00000 89 -11.0466 2.00000 90 -11.0463 2.00000 91 -11.0400 2.00000 92 -11.0399 2.00000 93 -11.0258 2.00000 94 -11.0258 2.00000 95 -9.4305 2.00000 96 -9.3099 2.00000 97 -9.2330 2.00000 98 -9.1141 2.00000 99 -9.0194 2.00000 100 -8.9273 2.00000 101 -8.7983 2.00000 102 -8.7099 2.00000 103 -7.9496 2.00000 104 -7.8314 2.00000 105 -7.7836 2.00000 106 -7.6512 2.00000 107 -7.6383 2.00000 108 -7.6199 2.00000 109 -7.5915 2.00000 110 -7.5908 2.00000 111 -7.5387 2.00000 112 -7.5239 2.00000 113 -7.4318 2.00000 114 -7.4236 2.00000 115 -7.4189 2.00000 116 -7.4005 2.00000 117 -7.3739 2.00000 118 -7.3685 2.00000 119 -7.3115 2.00000 120 -7.3106 2.00000 121 -7.2749 2.00000 122 -7.2607 2.00000 123 -7.1508 2.00000 124 -7.0679 2.00000 125 -7.0097 2.00000 126 -7.0078 2.00000 127 -6.9586 2.00000 128 -6.9154 2.00000 129 -6.7377 2.00000 130 -6.7232 2.00000 131 -6.6857 2.00000 132 -6.6436 2.00000 133 -6.6020 2.00000 134 -6.5918 2.00000 135 -6.5296 2.00000 136 -6.4622 2.00000 137 -6.4199 2.00000 138 -6.3934 2.00000 139 -6.3054 2.00000 140 -6.2497 2.00000 141 -6.2267 2.00000 142 -6.2244 2.00000 143 -6.0810 2.00000 144 -6.0794 2.00000 145 -5.9720 2.00000 146 -5.9611 2.00000 147 -5.7598 2.00000 148 -5.7409 2.00000 149 -5.2930 2.00000 150 -5.2773 2.00000 151 -5.1226 2.00000 152 -5.0660 2.00000 153 -4.8936 2.00000 154 -4.8636 2.00000 155 -4.8383 2.00000 156 -4.7580 2.00000 157 -4.7179 2.00000 158 -4.6832 2.00000 159 -4.5394 2.00000 160 -4.5169 2.00000 161 -4.4480 2.00000 162 -4.4380 2.00000 163 -4.3821 2.00000 164 -4.3819 2.00000 165 -4.3116 2.00000 166 -4.3052 2.00000 167 -4.1714 2.00000 168 -4.1497 2.00000 169 -3.7724 2.00000 170 -3.7622 2.00000 171 -3.7088 2.00000 172 -3.6572 2.00000 173 -3.6299 2.00000 174 -3.5709 2.00000 175 -3.5608 2.00000 176 -3.4972 2.00000 177 -3.4766 2.00000 178 -3.4426 2.00000 179 -3.3699 2.00000 180 -3.3567 2.00000 181 -3.2808 2.00000 182 -3.2620 2.00000 183 -3.2488 2.00000 184 -3.2231 2.00000 185 -3.1841 2.00000 186 -3.1691 2.00000 187 -3.1646 2.00000 188 -3.1436 2.00000 189 -3.1218 2.00000 190 -3.0865 2.00000 191 -3.0555 2.00000 192 -2.9684 2.00000 193 -2.9631 2.00000 194 -2.9220 2.00000 195 -2.9156 2.00000 196 -2.8920 2.00000 197 -2.8757 2.00000 198 -2.8444 2.00000 199 -2.8050 2.00000 200 -2.7598 2.00000 201 -2.7006 2.00000 202 -2.6961 2.00000 203 -2.6122 2.00000 204 -2.5921 2.00000 205 -2.5692 2.00000 206 -2.5613 2.00000 207 -2.5220 2.00000 208 -2.5084 2.00000 209 -2.4237 2.00000 210 -2.3916 2.00000 211 -2.2756 2.00000 212 -2.2741 2.00000 213 -2.2044 2.00000 214 -2.1942 2.00000 215 -2.1758 2.00000 216 -2.1435 2.00000 217 -2.1368 2.00000 218 -2.0998 2.00000 219 -2.0803 2.00000 220 -2.0344 2.00000 221 -1.9408 2.00000 222 -1.9251 2.00000 223 -1.8869 2.00000 224 -1.8204 2.00000 225 -1.7483 2.00000 226 -1.7479 2.00000 227 -1.7089 2.00000 228 -1.6970 2.00000 229 -1.5561 2.00000 230 -1.5560 2.00000 231 -1.5145 2.00000 232 -1.5100 2.00000 233 -1.4896 2.00000 234 -1.4475 2.00000 235 -1.3440 2.00000 236 -1.3417 2.00000 237 -1.2804 2.00000 238 -1.2357 2.00000 239 -1.2128 2.00000 240 -1.1859 2.00000 241 -1.1852 2.00000 242 -1.1575 2.00000 243 -1.1527 2.00000 244 -1.1268 2.00000 245 -1.1161 2.00000 246 -1.0881 2.00000 247 -1.0877 2.00000 248 -1.0659 2.00000 249 -1.0140 2.00000 250 -1.0056 2.00000 251 -0.9967 2.00000 252 -0.9951 2.00000 253 -0.9718 2.00000 254 -0.9612 2.00000 255 -0.9183 2.00000 256 -0.9170 2.00000 257 -0.9038 2.00000 258 -0.8919 2.00000 259 -0.8749 2.00000 260 -0.8514 2.00000 261 -0.8454 2.00000 262 -0.8291 2.00000 263 -0.7936 2.00000 264 -0.7901 2.00000 265 -0.7800 2.00000 266 -0.7709 2.00000 267 -0.7592 2.00000 268 -0.7381 2.00000 269 -0.7140 2.00000 270 -0.7135 2.00000 271 -0.6861 2.00000 272 -0.6352 2.00000 273 -0.6339 2.00000 274 -0.6068 2.00000 275 -0.5671 2.00000 276 -0.5577 2.00000 277 -0.5543 2.00000 278 -0.5194 2.00000 279 -0.3106 2.00000 280 -0.3041 2.00000 281 5.0706 0.00000 282 5.1990 0.00000 283 6.1436 0.00000 284 6.2421 0.00000 285 6.5090 0.00000 286 6.6925 0.00000 287 6.7141 0.00000 288 6.7420 0.00000 289 6.9351 0.00000 290 7.0027 0.00000 291 7.1608 0.00000 292 7.2173 0.00000 293 7.2940 0.00000 294 7.3033 0.00000 295 7.3274 0.00000 296 7.3308 0.00000 297 7.4009 0.00000 298 7.5306 0.00000 299 7.5636 0.00000 300 7.6148 0.00000 301 7.6446 0.00000 302 7.6632 0.00000 303 7.7238 0.00000 304 7.7654 0.00000 305 7.7866 0.00000 306 7.8414 0.00000 307 7.9109 0.00000 308 7.9233 0.00000 309 7.9307 0.00000 310 7.9666 0.00000 311 7.9876 0.00000 312 8.0337 0.00000 313 8.0640 0.00000 314 8.0959 0.00000 315 8.1343 0.00000 316 8.1542 0.00000 317 8.1695 0.00000 318 8.2141 0.00000 319 8.2594 0.00000 320 8.2645 0.00000 321 8.3399 0.00000 322 8.3844 0.00000 323 8.3855 0.00000 324 8.4412 0.00000 325 8.4611 0.00000 326 8.5079 0.00000 327 8.5200 0.00000 328 8.5222 0.00000 329 8.5722 0.00000 330 8.5752 0.00000 331 8.5940 0.00000 332 8.6478 0.00000 333 8.6676 0.00000 334 8.7055 0.00000 335 8.7275 0.00000 336 8.7636 0.00000 337 8.8181 0.00000 338 8.8755 0.00000 339 8.9034 0.00000 340 8.9075 0.00000 341 8.9728 0.00000 342 8.9767 0.00000 343 9.0013 0.00000 344 9.0362 0.00000 345 9.0375 0.00000 346 9.0810 0.00000 347 9.1293 0.00000 348 9.1774 0.00000 349 9.1912 0.00000 350 9.1960 0.00000 351 9.2360 0.00000 352 9.2451 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9773 2.00000 2 -27.9773 2.00000 3 -27.6940 2.00000 4 -27.6940 2.00000 5 -27.5508 2.00000 6 -27.5508 2.00000 7 -27.5438 2.00000 8 -27.5437 2.00000 9 -23.4363 2.00000 10 -23.4290 2.00000 11 -23.3764 2.00000 12 -23.3688 2.00000 13 -23.1695 2.00000 14 -23.1622 2.00000 15 -23.1031 2.00000 16 -23.1008 2.00000 17 -19.8760 2.00000 18 -19.8373 2.00000 19 -19.8221 2.00000 20 -19.7852 2.00000 21 -19.7273 2.00000 22 -19.7171 2.00000 23 -19.7159 2.00000 24 -19.7083 2.00000 25 -19.6383 2.00000 26 -19.6307 2.00000 27 -19.6104 2.00000 28 -19.5935 2.00000 29 -19.5866 2.00000 30 -19.5861 2.00000 31 -19.5616 2.00000 32 -19.5548 2.00000 33 -19.4926 2.00000 34 -19.4887 2.00000 35 -19.4511 2.00000 36 -19.4497 2.00000 37 -19.2700 2.00000 38 -19.2321 2.00000 39 -19.2007 2.00000 40 -19.1970 2.00000 41 -19.1960 2.00000 42 -19.1826 2.00000 43 -19.1736 2.00000 44 -19.1615 2.00000 45 -19.1538 2.00000 46 -19.1080 2.00000 47 -19.0753 2.00000 48 -19.0517 2.00000 49 -19.0445 2.00000 50 -19.0433 2.00000 51 -19.0057 2.00000 52 -18.9759 2.00000 53 -18.9731 2.00000 54 -18.9666 2.00000 55 -18.9152 2.00000 56 -18.9040 2.00000 57 -18.9010 2.00000 58 -18.8985 2.00000 59 -18.8594 2.00000 60 -18.8338 2.00000 61 -18.7965 2.00000 62 -18.7692 2.00000 63 -13.4041 2.00000 64 -13.4026 2.00000 65 -12.8274 2.00000 66 -12.8210 2.00000 67 -12.7682 2.00000 68 -12.7660 2.00000 69 -12.6739 2.00000 70 -12.6695 2.00000 71 -11.4967 2.00000 72 -11.4957 2.00000 73 -11.4840 2.00000 74 -11.4836 2.00000 75 -11.4487 2.00000 76 -11.4485 2.00000 77 -11.2281 2.00000 78 -11.2268 2.00000 79 -11.1995 2.00000 80 -11.1963 2.00000 81 -11.1877 2.00000 82 -11.1865 2.00000 83 -11.1383 2.00000 84 -11.1279 2.00000 85 -11.1032 2.00000 86 -11.0983 2.00000 87 -11.0719 2.00000 88 -11.0676 2.00000 89 -11.0487 2.00000 90 -11.0424 2.00000 91 -11.0421 2.00000 92 -11.0394 2.00000 93 -11.0261 2.00000 94 -11.0255 2.00000 95 -9.4472 2.00000 96 -9.2592 2.00000 97 -9.2398 2.00000 98 -9.0878 2.00000 99 -9.0783 2.00000 100 -8.8979 2.00000 101 -8.8801 2.00000 102 -8.6457 2.00000 103 -7.9553 2.00000 104 -7.8143 2.00000 105 -7.7903 2.00000 106 -7.6768 2.00000 107 -7.6403 2.00000 108 -7.6207 2.00000 109 -7.6110 2.00000 110 -7.5770 2.00000 111 -7.5467 2.00000 112 -7.4588 2.00000 113 -7.4453 2.00000 114 -7.4387 2.00000 115 -7.4382 2.00000 116 -7.3896 2.00000 117 -7.3725 2.00000 118 -7.3480 2.00000 119 -7.3059 2.00000 120 -7.2925 2.00000 121 -7.2872 2.00000 122 -7.2779 2.00000 123 -7.1865 2.00000 124 -7.0710 2.00000 125 -7.0082 2.00000 126 -6.9756 2.00000 127 -6.9587 2.00000 128 -6.8773 2.00000 129 -6.7930 2.00000 130 -6.7739 2.00000 131 -6.6390 2.00000 132 -6.6367 2.00000 133 -6.5953 2.00000 134 -6.5721 2.00000 135 -6.5410 2.00000 136 -6.4755 2.00000 137 -6.4247 2.00000 138 -6.3927 2.00000 139 -6.3136 2.00000 140 -6.2380 2.00000 141 -6.2243 2.00000 142 -6.2196 2.00000 143 -6.0908 2.00000 144 -6.0728 2.00000 145 -5.9830 2.00000 146 -5.9467 2.00000 147 -5.7523 2.00000 148 -5.7498 2.00000 149 -5.3223 2.00000 150 -5.2302 2.00000 151 -5.1430 2.00000 152 -5.0617 2.00000 153 -4.8987 2.00000 154 -4.8960 2.00000 155 -4.7843 2.00000 156 -4.7667 2.00000 157 -4.7290 2.00000 158 -4.6462 2.00000 159 -4.5887 2.00000 160 -4.5114 2.00000 161 -4.4710 2.00000 162 -4.4076 2.00000 163 -4.3870 2.00000 164 -4.3451 2.00000 165 -4.3352 2.00000 166 -4.3191 2.00000 167 -4.1767 2.00000 168 -4.1473 2.00000 169 -3.7886 2.00000 170 -3.7370 2.00000 171 -3.7308 2.00000 172 -3.6633 2.00000 173 -3.6147 2.00000 174 -3.5987 2.00000 175 -3.5051 2.00000 176 -3.5033 2.00000 177 -3.4919 2.00000 178 -3.4229 2.00000 179 -3.3760 2.00000 180 -3.3708 2.00000 181 -3.3051 2.00000 182 -3.2636 2.00000 183 -3.2427 2.00000 184 -3.2210 2.00000 185 -3.2070 2.00000 186 -3.1523 2.00000 187 -3.1471 2.00000 188 -3.1443 2.00000 189 -3.1082 2.00000 190 -3.0842 2.00000 191 -3.0594 2.00000 192 -2.9951 2.00000 193 -2.9607 2.00000 194 -2.9426 2.00000 195 -2.8814 2.00000 196 -2.8798 2.00000 197 -2.8735 2.00000 198 -2.8352 2.00000 199 -2.7862 2.00000 200 -2.7646 2.00000 201 -2.7160 2.00000 202 -2.6746 2.00000 203 -2.6057 2.00000 204 -2.5845 2.00000 205 -2.5696 2.00000 206 -2.5675 2.00000 207 -2.5633 2.00000 208 -2.4931 2.00000 209 -2.4367 2.00000 210 -2.3833 2.00000 211 -2.2981 2.00000 212 -2.2507 2.00000 213 -2.1902 2.00000 214 -2.1883 2.00000 215 -2.1808 2.00000 216 -2.1592 2.00000 217 -2.1562 2.00000 218 -2.0972 2.00000 219 -2.0323 2.00000 220 -1.9999 2.00000 221 -1.9729 2.00000 222 -1.9336 2.00000 223 -1.9144 2.00000 224 -1.8124 2.00000 225 -1.7560 2.00000 226 -1.7451 2.00000 227 -1.7420 2.00000 228 -1.6841 2.00000 229 -1.5589 2.00000 230 -1.5437 2.00000 231 -1.5137 2.00000 232 -1.5015 2.00000 233 -1.4883 2.00000 234 -1.4435 2.00000 235 -1.3497 2.00000 236 -1.3352 2.00000 237 -1.2845 2.00000 238 -1.2256 2.00000 239 -1.2250 2.00000 240 -1.2161 2.00000 241 -1.1999 2.00000 242 -1.1690 2.00000 243 -1.1443 2.00000 244 -1.1205 2.00000 245 -1.0996 2.00000 246 -1.0985 2.00000 247 -1.0400 2.00000 248 -1.0360 2.00000 249 -1.0334 2.00000 250 -1.0196 2.00000 251 -1.0064 2.00000 252 -0.9885 2.00000 253 -0.9841 2.00000 254 -0.9356 2.00000 255 -0.9207 2.00000 256 -0.9090 2.00000 257 -0.9084 2.00000 258 -0.8987 2.00000 259 -0.8924 2.00000 260 -0.8612 2.00000 261 -0.8486 2.00000 262 -0.8421 2.00000 263 -0.8104 2.00000 264 -0.7969 2.00000 265 -0.7964 2.00000 266 -0.7486 2.00000 267 -0.7348 2.00000 268 -0.7307 2.00000 269 -0.7146 2.00000 270 -0.6976 2.00000 271 -0.6889 2.00000 272 -0.6442 2.00000 273 -0.6380 2.00000 274 -0.6062 2.00000 275 -0.5735 2.00000 276 -0.5603 2.00000 277 -0.5584 2.00000 278 -0.5108 2.00000 279 -0.3085 2.00000 280 -0.3005 2.00000 281 5.2670 0.00000 282 5.4324 0.00000 283 5.4584 0.00000 284 6.0314 0.00000 285 6.6583 0.00000 286 6.6707 0.00000 287 6.8765 0.00000 288 6.9582 0.00000 289 7.0405 0.00000 290 7.0841 0.00000 291 7.1147 0.00000 292 7.1775 0.00000 293 7.3151 0.00000 294 7.3222 0.00000 295 7.3756 0.00000 296 7.3874 0.00000 297 7.3939 0.00000 298 7.4617 0.00000 299 7.4737 0.00000 300 7.5619 0.00000 301 7.6282 0.00000 302 7.7379 0.00000 303 7.7538 0.00000 304 7.8210 0.00000 305 7.8403 0.00000 306 7.8461 0.00000 307 7.8961 0.00000 308 7.9006 0.00000 309 7.9310 0.00000 310 7.9805 0.00000 311 8.0122 0.00000 312 8.0179 0.00000 313 8.0807 0.00000 314 8.0928 0.00000 315 8.1209 0.00000 316 8.1240 0.00000 317 8.1482 0.00000 318 8.1626 0.00000 319 8.1675 0.00000 320 8.2256 0.00000 321 8.2906 0.00000 322 8.3450 0.00000 323 8.4107 0.00000 324 8.4487 0.00000 325 8.4564 0.00000 326 8.5198 0.00000 327 8.5239 0.00000 328 8.5343 0.00000 329 8.5378 0.00000 330 8.6283 0.00000 331 8.6707 0.00000 332 8.6853 0.00000 333 8.7090 0.00000 334 8.7321 0.00000 335 8.7523 0.00000 336 8.7826 0.00000 337 8.7917 0.00000 338 8.8209 0.00000 339 8.8364 0.00000 340 8.8570 0.00000 341 8.9168 0.00000 342 8.9274 0.00000 343 8.9486 0.00000 344 9.0062 0.00000 345 9.0320 0.00000 346 9.0759 0.00000 347 9.1003 0.00000 348 9.1383 0.00000 349 9.1663 0.00000 350 9.1738 0.00000 351 9.2235 0.00000 352 9.2420 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9773 2.00000 2 -27.9773 2.00000 3 -27.6940 2.00000 4 -27.6940 2.00000 5 -27.5508 2.00000 6 -27.5507 2.00000 7 -27.5438 2.00000 8 -27.5437 2.00000 9 -23.4374 2.00000 10 -23.4270 2.00000 11 -23.3744 2.00000 12 -23.3703 2.00000 13 -23.1688 2.00000 14 -23.1637 2.00000 15 -23.1043 2.00000 16 -23.0998 2.00000 17 -19.8877 2.00000 18 -19.8431 2.00000 19 -19.8258 2.00000 20 -19.7634 2.00000 21 -19.7310 2.00000 22 -19.7269 2.00000 23 -19.7097 2.00000 24 -19.6982 2.00000 25 -19.6381 2.00000 26 -19.6276 2.00000 27 -19.6219 2.00000 28 -19.5954 2.00000 29 -19.5951 2.00000 30 -19.5643 2.00000 31 -19.5637 2.00000 32 -19.5508 2.00000 33 -19.4924 2.00000 34 -19.4888 2.00000 35 -19.4537 2.00000 36 -19.4489 2.00000 37 -19.2695 2.00000 38 -19.2258 2.00000 39 -19.1998 2.00000 40 -19.1964 2.00000 41 -19.1890 2.00000 42 -19.1799 2.00000 43 -19.1755 2.00000 44 -19.1590 2.00000 45 -19.1467 2.00000 46 -19.1131 2.00000 47 -19.0875 2.00000 48 -19.0733 2.00000 49 -19.0392 2.00000 50 -19.0321 2.00000 51 -18.9999 2.00000 52 -18.9773 2.00000 53 -18.9762 2.00000 54 -18.9698 2.00000 55 -18.9136 2.00000 56 -18.9058 2.00000 57 -18.9030 2.00000 58 -18.9018 2.00000 59 -18.8579 2.00000 60 -18.8323 2.00000 61 -18.7973 2.00000 62 -18.7695 2.00000 63 -13.4057 2.00000 64 -13.4052 2.00000 65 -12.8290 2.00000 66 -12.8231 2.00000 67 -12.7604 2.00000 68 -12.7597 2.00000 69 -12.6744 2.00000 70 -12.6687 2.00000 71 -11.4972 2.00000 72 -11.4964 2.00000 73 -11.4851 2.00000 74 -11.4832 2.00000 75 -11.4529 2.00000 76 -11.4523 2.00000 77 -11.2273 2.00000 78 -11.2260 2.00000 79 -11.2003 2.00000 80 -11.1955 2.00000 81 -11.1869 2.00000 82 -11.1864 2.00000 83 -11.1395 2.00000 84 -11.1294 2.00000 85 -11.1036 2.00000 86 -11.0970 2.00000 87 -11.0716 2.00000 88 -11.0674 2.00000 89 -11.0474 2.00000 90 -11.0427 2.00000 91 -11.0424 2.00000 92 -11.0402 2.00000 93 -11.0263 2.00000 94 -11.0245 2.00000 95 -9.3883 2.00000 96 -9.1979 2.00000 97 -9.1899 2.00000 98 -9.1473 2.00000 99 -8.9983 2.00000 100 -8.9526 2.00000 101 -8.9325 2.00000 102 -8.7767 2.00000 103 -7.9315 2.00000 104 -7.8774 2.00000 105 -7.8417 2.00000 106 -7.6584 2.00000 107 -7.6583 2.00000 108 -7.6407 2.00000 109 -7.5848 2.00000 110 -7.5449 2.00000 111 -7.5310 2.00000 112 -7.5000 2.00000 113 -7.4514 2.00000 114 -7.4446 2.00000 115 -7.4335 2.00000 116 -7.4258 2.00000 117 -7.3541 2.00000 118 -7.3382 2.00000 119 -7.3358 2.00000 120 -7.2969 2.00000 121 -7.2544 2.00000 122 -7.2153 2.00000 123 -7.1665 2.00000 124 -7.0971 2.00000 125 -7.0376 2.00000 126 -6.9239 2.00000 127 -6.8960 2.00000 128 -6.8871 2.00000 129 -6.7643 2.00000 130 -6.7153 2.00000 131 -6.7009 2.00000 132 -6.6450 2.00000 133 -6.5921 2.00000 134 -6.5599 2.00000 135 -6.5400 2.00000 136 -6.4651 2.00000 137 -6.3574 2.00000 138 -6.3433 2.00000 139 -6.3246 2.00000 140 -6.2871 2.00000 141 -6.2752 2.00000 142 -6.1671 2.00000 143 -6.1428 2.00000 144 -6.1189 2.00000 145 -5.9745 2.00000 146 -5.9536 2.00000 147 -5.7619 2.00000 148 -5.7269 2.00000 149 -5.3107 2.00000 150 -5.2398 2.00000 151 -5.0774 2.00000 152 -5.0657 2.00000 153 -4.9353 2.00000 154 -4.8729 2.00000 155 -4.8057 2.00000 156 -4.7653 2.00000 157 -4.7614 2.00000 158 -4.6226 2.00000 159 -4.5516 2.00000 160 -4.5108 2.00000 161 -4.4812 2.00000 162 -4.4475 2.00000 163 -4.4214 2.00000 164 -4.3492 2.00000 165 -4.3060 2.00000 166 -4.2967 2.00000 167 -4.2474 2.00000 168 -4.2199 2.00000 169 -3.7839 2.00000 170 -3.7509 2.00000 171 -3.7467 2.00000 172 -3.6032 2.00000 173 -3.5898 2.00000 174 -3.5534 2.00000 175 -3.4517 2.00000 176 -3.3962 2.00000 177 -3.3924 2.00000 178 -3.3537 2.00000 179 -3.3429 2.00000 180 -3.3300 2.00000 181 -3.3144 2.00000 182 -3.2428 2.00000 183 -3.2254 2.00000 184 -3.2224 2.00000 185 -3.1723 2.00000 186 -3.1719 2.00000 187 -3.1668 2.00000 188 -3.1246 2.00000 189 -3.1215 2.00000 190 -3.0884 2.00000 191 -3.0877 2.00000 192 -3.0722 2.00000 193 -2.9995 2.00000 194 -2.9803 2.00000 195 -2.9457 2.00000 196 -2.9131 2.00000 197 -2.8817 2.00000 198 -2.8582 2.00000 199 -2.8306 2.00000 200 -2.7870 2.00000 201 -2.7315 2.00000 202 -2.6551 2.00000 203 -2.6334 2.00000 204 -2.6276 2.00000 205 -2.6261 2.00000 206 -2.6157 2.00000 207 -2.5592 2.00000 208 -2.5376 2.00000 209 -2.4114 2.00000 210 -2.3965 2.00000 211 -2.2743 2.00000 212 -2.2279 2.00000 213 -2.2173 2.00000 214 -2.1864 2.00000 215 -2.1707 2.00000 216 -2.1490 2.00000 217 -2.1337 2.00000 218 -2.0606 2.00000 219 -1.9785 2.00000 220 -1.9575 2.00000 221 -1.9251 2.00000 222 -1.9191 2.00000 223 -1.9027 2.00000 224 -1.8421 2.00000 225 -1.7327 2.00000 226 -1.7251 2.00000 227 -1.7198 2.00000 228 -1.7195 2.00000 229 -1.5441 2.00000 230 -1.5389 2.00000 231 -1.5136 2.00000 232 -1.5074 2.00000 233 -1.4967 2.00000 234 -1.4576 2.00000 235 -1.3720 2.00000 236 -1.3521 2.00000 237 -1.2820 2.00000 238 -1.2544 2.00000 239 -1.2205 2.00000 240 -1.1884 2.00000 241 -1.1790 2.00000 242 -1.1423 2.00000 243 -1.1358 2.00000 244 -1.1210 2.00000 245 -1.1207 2.00000 246 -1.0796 2.00000 247 -1.0674 2.00000 248 -1.0503 2.00000 249 -1.0313 2.00000 250 -1.0213 2.00000 251 -0.9905 2.00000 252 -0.9811 2.00000 253 -0.9383 2.00000 254 -0.9317 2.00000 255 -0.9310 2.00000 256 -0.9104 2.00000 257 -0.9022 2.00000 258 -0.9019 2.00000 259 -0.9000 2.00000 260 -0.8766 2.00000 261 -0.8659 2.00000 262 -0.8585 2.00000 263 -0.8230 2.00000 264 -0.8221 2.00000 265 -0.8117 2.00000 266 -0.7725 2.00000 267 -0.7431 2.00000 268 -0.7257 2.00000 269 -0.7144 2.00000 270 -0.7082 2.00000 271 -0.6842 2.00000 272 -0.6473 2.00000 273 -0.6391 2.00000 274 -0.6246 2.00000 275 -0.6000 2.00000 276 -0.5663 2.00000 277 -0.5625 2.00000 278 -0.5330 2.00000 279 -0.3078 2.00000 280 -0.2865 2.00000 281 5.3040 0.00000 282 5.4714 0.00000 283 6.2748 0.00000 284 6.2811 0.00000 285 6.3935 0.00000 286 6.5024 0.00000 287 6.6798 0.00000 288 6.8255 0.00000 289 6.8369 0.00000 290 6.8833 0.00000 291 7.0270 0.00000 292 7.0975 0.00000 293 7.1056 0.00000 294 7.1945 0.00000 295 7.2838 0.00000 296 7.2905 0.00000 297 7.3099 0.00000 298 7.3846 0.00000 299 7.4040 0.00000 300 7.5944 0.00000 301 7.6351 0.00000 302 7.6384 0.00000 303 7.7511 0.00000 304 7.7791 0.00000 305 7.7838 0.00000 306 7.8382 0.00000 307 7.8831 0.00000 308 7.9528 0.00000 309 8.0137 0.00000 310 8.0360 0.00000 311 8.0577 0.00000 312 8.0614 0.00000 313 8.0842 0.00000 314 8.1283 0.00000 315 8.1290 0.00000 316 8.2309 0.00000 317 8.2400 0.00000 318 8.2777 0.00000 319 8.2822 0.00000 320 8.3083 0.00000 321 8.3499 0.00000 322 8.3886 0.00000 323 8.4393 0.00000 324 8.4744 0.00000 325 8.4872 0.00000 326 8.5048 0.00000 327 8.5058 0.00000 328 8.6081 0.00000 329 8.6184 0.00000 330 8.6260 0.00000 331 8.6655 0.00000 332 8.7402 0.00000 333 8.7706 0.00000 334 8.7847 0.00000 335 8.8133 0.00000 336 8.8210 0.00000 337 8.8634 0.00000 338 8.8919 0.00000 339 8.9048 0.00000 340 8.9058 0.00000 341 8.9332 0.00000 342 8.9479 0.00000 343 8.9788 0.00000 344 8.9832 0.00000 345 9.0885 0.00000 346 9.0996 0.00000 347 9.1063 0.00000 348 9.1206 0.00000 349 9.1321 0.00000 350 9.1454 0.00000 351 9.2340 0.00000 352 9.2684 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9773 2.00000 2 -27.9773 2.00000 3 -27.6940 2.00000 4 -27.6940 2.00000 5 -27.5508 2.00000 6 -27.5508 2.00000 7 -27.5438 2.00000 8 -27.5437 2.00000 9 -23.4367 2.00000 10 -23.4279 2.00000 11 -23.3754 2.00000 12 -23.3694 2.00000 13 -23.1694 2.00000 14 -23.1632 2.00000 15 -23.1038 2.00000 16 -23.1004 2.00000 17 -19.8873 2.00000 18 -19.8437 2.00000 19 -19.8258 2.00000 20 -19.7649 2.00000 21 -19.7273 2.00000 22 -19.7230 2.00000 23 -19.7110 2.00000 24 -19.7030 2.00000 25 -19.6375 2.00000 26 -19.6299 2.00000 27 -19.6267 2.00000 28 -19.5951 2.00000 29 -19.5854 2.00000 30 -19.5684 2.00000 31 -19.5656 2.00000 32 -19.5498 2.00000 33 -19.4907 2.00000 34 -19.4907 2.00000 35 -19.4514 2.00000 36 -19.4507 2.00000 37 -19.2668 2.00000 38 -19.2290 2.00000 39 -19.1994 2.00000 40 -19.1958 2.00000 41 -19.1934 2.00000 42 -19.1803 2.00000 43 -19.1753 2.00000 44 -19.1593 2.00000 45 -19.1491 2.00000 46 -19.1115 2.00000 47 -19.0817 2.00000 48 -19.0636 2.00000 49 -19.0448 2.00000 50 -19.0375 2.00000 51 -19.0026 2.00000 52 -18.9783 2.00000 53 -18.9738 2.00000 54 -18.9696 2.00000 55 -18.9146 2.00000 56 -18.9051 2.00000 57 -18.9039 2.00000 58 -18.9006 2.00000 59 -18.8580 2.00000 60 -18.8324 2.00000 61 -18.7971 2.00000 62 -18.7698 2.00000 63 -13.4056 2.00000 64 -13.4053 2.00000 65 -12.8262 2.00000 66 -12.8261 2.00000 67 -12.7604 2.00000 68 -12.7596 2.00000 69 -12.6714 2.00000 70 -12.6713 2.00000 71 -11.4971 2.00000 72 -11.4968 2.00000 73 -11.4845 2.00000 74 -11.4837 2.00000 75 -11.4527 2.00000 76 -11.4524 2.00000 77 -11.2268 2.00000 78 -11.2267 2.00000 79 -11.1990 2.00000 80 -11.1984 2.00000 81 -11.1865 2.00000 82 -11.1859 2.00000 83 -11.1348 2.00000 84 -11.1346 2.00000 85 -11.1001 2.00000 86 -11.1001 2.00000 87 -11.0694 2.00000 88 -11.0693 2.00000 89 -11.0458 2.00000 90 -11.0457 2.00000 91 -11.0407 2.00000 92 -11.0407 2.00000 93 -11.0254 2.00000 94 -11.0253 2.00000 95 -9.3904 2.00000 96 -9.1961 2.00000 97 -9.1854 2.00000 98 -9.1400 2.00000 99 -9.0026 2.00000 100 -8.9615 2.00000 101 -8.9345 2.00000 102 -8.7728 2.00000 103 -7.9317 2.00000 104 -7.8787 2.00000 105 -7.8379 2.00000 106 -7.6703 2.00000 107 -7.6616 2.00000 108 -7.6038 2.00000 109 -7.5947 2.00000 110 -7.5665 2.00000 111 -7.5311 2.00000 112 -7.5310 2.00000 113 -7.4581 2.00000 114 -7.4420 2.00000 115 -7.4120 2.00000 116 -7.3731 2.00000 117 -7.3650 2.00000 118 -7.3635 2.00000 119 -7.3143 2.00000 120 -7.2899 2.00000 121 -7.2553 2.00000 122 -7.2262 2.00000 123 -7.1701 2.00000 124 -7.1005 2.00000 125 -7.0433 2.00000 126 -6.9185 2.00000 127 -6.9040 2.00000 128 -6.8731 2.00000 129 -6.7487 2.00000 130 -6.7387 2.00000 131 -6.7093 2.00000 132 -6.6618 2.00000 133 -6.5832 2.00000 134 -6.5559 2.00000 135 -6.5422 2.00000 136 -6.4817 2.00000 137 -6.3437 2.00000 138 -6.3361 2.00000 139 -6.2968 2.00000 140 -6.2937 2.00000 141 -6.2805 2.00000 142 -6.1684 2.00000 143 -6.1404 2.00000 144 -6.1319 2.00000 145 -5.9665 2.00000 146 -5.9609 2.00000 147 -5.7503 2.00000 148 -5.7381 2.00000 149 -5.2862 2.00000 150 -5.2533 2.00000 151 -5.0891 2.00000 152 -5.0734 2.00000 153 -4.9027 2.00000 154 -4.8892 2.00000 155 -4.8348 2.00000 156 -4.7624 2.00000 157 -4.7011 2.00000 158 -4.6830 2.00000 159 -4.5190 2.00000 160 -4.4952 2.00000 161 -4.4885 2.00000 162 -4.4611 2.00000 163 -4.3951 2.00000 164 -4.3829 2.00000 165 -4.3242 2.00000 166 -4.2997 2.00000 167 -4.2423 2.00000 168 -4.2207 2.00000 169 -3.7988 2.00000 170 -3.7483 2.00000 171 -3.7320 2.00000 172 -3.5945 2.00000 173 -3.5804 2.00000 174 -3.5705 2.00000 175 -3.4628 2.00000 176 -3.3896 2.00000 177 -3.3771 2.00000 178 -3.3488 2.00000 179 -3.3359 2.00000 180 -3.3350 2.00000 181 -3.3258 2.00000 182 -3.2400 2.00000 183 -3.2340 2.00000 184 -3.2157 2.00000 185 -3.1861 2.00000 186 -3.1767 2.00000 187 -3.1704 2.00000 188 -3.1200 2.00000 189 -3.1097 2.00000 190 -3.0923 2.00000 191 -3.0818 2.00000 192 -3.0517 2.00000 193 -3.0154 2.00000 194 -2.9519 2.00000 195 -2.9371 2.00000 196 -2.9229 2.00000 197 -2.8845 2.00000 198 -2.8357 2.00000 199 -2.8087 2.00000 200 -2.7868 2.00000 201 -2.7336 2.00000 202 -2.7290 2.00000 203 -2.6500 2.00000 204 -2.6338 2.00000 205 -2.6056 2.00000 206 -2.5831 2.00000 207 -2.5656 2.00000 208 -2.5622 2.00000 209 -2.4055 2.00000 210 -2.3760 2.00000 211 -2.2595 2.00000 212 -2.2459 2.00000 213 -2.1915 2.00000 214 -2.1893 2.00000 215 -2.1815 2.00000 216 -2.1533 2.00000 217 -2.1387 2.00000 218 -2.0632 2.00000 219 -1.9913 2.00000 220 -1.9582 2.00000 221 -1.9382 2.00000 222 -1.9137 2.00000 223 -1.8940 2.00000 224 -1.8392 2.00000 225 -1.7390 2.00000 226 -1.7304 2.00000 227 -1.7292 2.00000 228 -1.7232 2.00000 229 -1.5428 2.00000 230 -1.5323 2.00000 231 -1.5192 2.00000 232 -1.5058 2.00000 233 -1.4658 2.00000 234 -1.4653 2.00000 235 -1.3775 2.00000 236 -1.3458 2.00000 237 -1.2778 2.00000 238 -1.2697 2.00000 239 -1.2158 2.00000 240 -1.1896 2.00000 241 -1.1660 2.00000 242 -1.1542 2.00000 243 -1.1411 2.00000 244 -1.1288 2.00000 245 -1.1064 2.00000 246 -1.1038 2.00000 247 -1.0657 2.00000 248 -1.0318 2.00000 249 -1.0213 2.00000 250 -1.0154 2.00000 251 -0.9917 2.00000 252 -0.9894 2.00000 253 -0.9594 2.00000 254 -0.9555 2.00000 255 -0.9470 2.00000 256 -0.9222 2.00000 257 -0.8930 2.00000 258 -0.8821 2.00000 259 -0.8761 2.00000 260 -0.8721 2.00000 261 -0.8471 2.00000 262 -0.8444 2.00000 263 -0.8111 2.00000 264 -0.8068 2.00000 265 -0.7899 2.00000 266 -0.7849 2.00000 267 -0.7664 2.00000 268 -0.7615 2.00000 269 -0.7123 2.00000 270 -0.7013 2.00000 271 -0.6750 2.00000 272 -0.6724 2.00000 273 -0.6338 2.00000 274 -0.6260 2.00000 275 -0.6183 2.00000 276 -0.5626 2.00000 277 -0.5585 2.00000 278 -0.5124 2.00000 279 -0.3067 2.00000 280 -0.3014 2.00000 281 5.4726 0.00000 282 5.7099 0.00000 283 5.8543 0.00000 284 5.9255 0.00000 285 6.4445 0.00000 286 6.5016 0.00000 287 6.6574 0.00000 288 6.8232 0.00000 289 6.8299 0.00000 290 6.9441 0.00000 291 7.0756 0.00000 292 7.1084 0.00000 293 7.2333 0.00000 294 7.2728 0.00000 295 7.2963 0.00000 296 7.3505 0.00000 297 7.3940 0.00000 298 7.4772 0.00000 299 7.5263 0.00000 300 7.5752 0.00000 301 7.6122 0.00000 302 7.6183 0.00000 303 7.6464 0.00000 304 7.7867 0.00000 305 7.8348 0.00000 306 7.8808 0.00000 307 7.9158 0.00000 308 7.9325 0.00000 309 7.9418 0.00000 310 7.9859 0.00000 311 8.0567 0.00000 312 8.0765 0.00000 313 8.0982 0.00000 314 8.1026 0.00000 315 8.1730 0.00000 316 8.1950 0.00000 317 8.2187 0.00000 318 8.2243 0.00000 319 8.2502 0.00000 320 8.2552 0.00000 321 8.3951 0.00000 322 8.4101 0.00000 323 8.4166 0.00000 324 8.4603 0.00000 325 8.4774 0.00000 326 8.4852 0.00000 327 8.5316 0.00000 328 8.5659 0.00000 329 8.5681 0.00000 330 8.5755 0.00000 331 8.6517 0.00000 332 8.6801 0.00000 333 8.6933 0.00000 334 8.7669 0.00000 335 8.7790 0.00000 336 8.8066 0.00000 337 8.8228 0.00000 338 8.8464 0.00000 339 8.8988 0.00000 340 8.9218 0.00000 341 8.9347 0.00000 342 9.0240 0.00000 343 9.0691 0.00000 344 9.0856 0.00000 345 9.0998 0.00000 346 9.1045 0.00000 347 9.1553 0.00000 348 9.1612 0.00000 349 9.1780 0.00000 350 9.2225 0.00000 351 9.2475 0.00000 352 9.2592 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9773 2.00000 2 -27.9773 2.00000 3 -27.6940 2.00000 4 -27.6940 2.00000 5 -27.5508 2.00000 6 -27.5508 2.00000 7 -27.5438 2.00000 8 -27.5437 2.00000 9 -23.4359 2.00000 10 -23.4287 2.00000 11 -23.3762 2.00000 12 -23.3686 2.00000 13 -23.1700 2.00000 14 -23.1626 2.00000 15 -23.1033 2.00000 16 -23.1010 2.00000 17 -19.8877 2.00000 18 -19.8433 2.00000 19 -19.8265 2.00000 20 -19.7606 2.00000 21 -19.7302 2.00000 22 -19.7185 2.00000 23 -19.7114 2.00000 24 -19.7103 2.00000 25 -19.6409 2.00000 26 -19.6314 2.00000 27 -19.6110 2.00000 28 -19.5957 2.00000 29 -19.5950 2.00000 30 -19.5672 2.00000 31 -19.5666 2.00000 32 -19.5488 2.00000 33 -19.4923 2.00000 34 -19.4890 2.00000 35 -19.4522 2.00000 36 -19.4496 2.00000 37 -19.2639 2.00000 38 -19.2306 2.00000 39 -19.2013 2.00000 40 -19.1966 2.00000 41 -19.1960 2.00000 42 -19.1823 2.00000 43 -19.1733 2.00000 44 -19.1595 2.00000 45 -19.1509 2.00000 46 -19.1092 2.00000 47 -19.0722 2.00000 48 -19.0617 2.00000 49 -19.0458 2.00000 50 -19.0427 2.00000 51 -19.0021 2.00000 52 -18.9782 2.00000 53 -18.9748 2.00000 54 -18.9708 2.00000 55 -18.9156 2.00000 56 -18.9056 2.00000 57 -18.9038 2.00000 58 -18.8992 2.00000 59 -18.8580 2.00000 60 -18.8324 2.00000 61 -18.7970 2.00000 62 -18.7701 2.00000 63 -13.4060 2.00000 64 -13.4050 2.00000 65 -12.8287 2.00000 66 -12.8235 2.00000 67 -12.7612 2.00000 68 -12.7586 2.00000 69 -12.6743 2.00000 70 -12.6685 2.00000 71 -11.4970 2.00000 72 -11.4969 2.00000 73 -11.4858 2.00000 74 -11.4824 2.00000 75 -11.4527 2.00000 76 -11.4525 2.00000 77 -11.2274 2.00000 78 -11.2260 2.00000 79 -11.1999 2.00000 80 -11.1964 2.00000 81 -11.1873 2.00000 82 -11.1865 2.00000 83 -11.1401 2.00000 84 -11.1287 2.00000 85 -11.1031 2.00000 86 -11.0982 2.00000 87 -11.0720 2.00000 88 -11.0669 2.00000 89 -11.0476 2.00000 90 -11.0425 2.00000 91 -11.0422 2.00000 92 -11.0406 2.00000 93 -11.0262 2.00000 94 -11.0244 2.00000 95 -9.3921 2.00000 96 -9.1918 2.00000 97 -9.1832 2.00000 98 -9.1316 2.00000 99 -9.0112 2.00000 100 -8.9639 2.00000 101 -8.9404 2.00000 102 -8.7688 2.00000 103 -7.9333 2.00000 104 -7.8790 2.00000 105 -7.8357 2.00000 106 -7.6734 2.00000 107 -7.6512 2.00000 108 -7.6049 2.00000 109 -7.6002 2.00000 110 -7.5959 2.00000 111 -7.5301 2.00000 112 -7.4915 2.00000 113 -7.4624 2.00000 114 -7.4315 2.00000 115 -7.4230 2.00000 116 -7.4081 2.00000 117 -7.3490 2.00000 118 -7.3383 2.00000 119 -7.3097 2.00000 120 -7.2776 2.00000 121 -7.2625 2.00000 122 -7.2545 2.00000 123 -7.1607 2.00000 124 -7.1148 2.00000 125 -7.0344 2.00000 126 -6.9141 2.00000 127 -6.8841 2.00000 128 -6.8617 2.00000 129 -6.7757 2.00000 130 -6.7576 2.00000 131 -6.7037 2.00000 132 -6.6323 2.00000 133 -6.6184 2.00000 134 -6.5958 2.00000 135 -6.5187 2.00000 136 -6.4689 2.00000 137 -6.3347 2.00000 138 -6.3073 2.00000 139 -6.3052 2.00000 140 -6.3009 2.00000 141 -6.2818 2.00000 142 -6.1665 2.00000 143 -6.1623 2.00000 144 -6.1176 2.00000 145 -5.9810 2.00000 146 -5.9430 2.00000 147 -5.7509 2.00000 148 -5.7424 2.00000 149 -5.3066 2.00000 150 -5.1980 2.00000 151 -5.1200 2.00000 152 -5.0690 2.00000 153 -4.9083 2.00000 154 -4.8878 2.00000 155 -4.8474 2.00000 156 -4.7536 2.00000 157 -4.7495 2.00000 158 -4.6207 2.00000 159 -4.5132 2.00000 160 -4.4932 2.00000 161 -4.4824 2.00000 162 -4.4733 2.00000 163 -4.4208 2.00000 164 -4.3821 2.00000 165 -4.3239 2.00000 166 -4.3075 2.00000 167 -4.2357 2.00000 168 -4.2261 2.00000 169 -3.7913 2.00000 170 -3.7500 2.00000 171 -3.7486 2.00000 172 -3.6136 2.00000 173 -3.5655 2.00000 174 -3.5485 2.00000 175 -3.4471 2.00000 176 -3.3787 2.00000 177 -3.3658 2.00000 178 -3.3646 2.00000 179 -3.3516 2.00000 180 -3.3169 2.00000 181 -3.3123 2.00000 182 -3.2719 2.00000 183 -3.2453 2.00000 184 -3.1953 2.00000 185 -3.1814 2.00000 186 -3.1754 2.00000 187 -3.1613 2.00000 188 -3.1329 2.00000 189 -3.0964 2.00000 190 -3.0893 2.00000 191 -3.0762 2.00000 192 -3.0578 2.00000 193 -2.9983 2.00000 194 -2.9746 2.00000 195 -2.9520 2.00000 196 -2.9321 2.00000 197 -2.8958 2.00000 198 -2.8253 2.00000 199 -2.8112 2.00000 200 -2.7776 2.00000 201 -2.7315 2.00000 202 -2.7190 2.00000 203 -2.6455 2.00000 204 -2.6373 2.00000 205 -2.6076 2.00000 206 -2.5727 2.00000 207 -2.5634 2.00000 208 -2.5538 2.00000 209 -2.4407 2.00000 210 -2.3590 2.00000 211 -2.2625 2.00000 212 -2.2247 2.00000 213 -2.2141 2.00000 214 -2.1876 2.00000 215 -2.1598 2.00000 216 -2.1575 2.00000 217 -2.1525 2.00000 218 -2.0562 2.00000 219 -2.0011 2.00000 220 -1.9609 2.00000 221 -1.9279 2.00000 222 -1.9176 2.00000 223 -1.9095 2.00000 224 -1.8392 2.00000 225 -1.7620 2.00000 226 -1.7325 2.00000 227 -1.7269 2.00000 228 -1.7190 2.00000 229 -1.5368 2.00000 230 -1.5339 2.00000 231 -1.5209 2.00000 232 -1.5031 2.00000 233 -1.4660 2.00000 234 -1.4507 2.00000 235 -1.3641 2.00000 236 -1.3390 2.00000 237 -1.2806 2.00000 238 -1.2560 2.00000 239 -1.2309 2.00000 240 -1.1996 2.00000 241 -1.1947 2.00000 242 -1.1764 2.00000 243 -1.1387 2.00000 244 -1.1369 2.00000 245 -1.1182 2.00000 246 -1.1136 2.00000 247 -1.0352 2.00000 248 -1.0327 2.00000 249 -1.0266 2.00000 250 -1.0195 2.00000 251 -1.0052 2.00000 252 -0.9497 2.00000 253 -0.9398 2.00000 254 -0.9259 2.00000 255 -0.9206 2.00000 256 -0.9167 2.00000 257 -0.9071 2.00000 258 -0.9034 2.00000 259 -0.8936 2.00000 260 -0.8626 2.00000 261 -0.8511 2.00000 262 -0.8345 2.00000 263 -0.8327 2.00000 264 -0.8026 2.00000 265 -0.7902 2.00000 266 -0.7898 2.00000 267 -0.7579 2.00000 268 -0.7436 2.00000 269 -0.7194 2.00000 270 -0.7157 2.00000 271 -0.6759 2.00000 272 -0.6552 2.00000 273 -0.6411 2.00000 274 -0.6303 2.00000 275 -0.6302 2.00000 276 -0.5857 2.00000 277 -0.5467 2.00000 278 -0.5050 2.00000 279 -0.3068 2.00000 280 -0.2960 2.00000 281 5.5680 0.00000 282 5.7167 0.00000 283 6.0065 0.00000 284 6.0687 0.00000 285 6.1188 0.00000 286 6.2071 0.00000 287 6.4659 0.00000 288 6.6906 0.00000 289 7.0098 0.00000 290 7.0385 0.00000 291 7.1574 0.00000 292 7.1874 0.00000 293 7.2280 0.00000 294 7.3684 0.00000 295 7.3972 0.00000 296 7.4050 0.00000 297 7.4212 0.00000 298 7.4299 0.00000 299 7.4835 0.00000 300 7.5916 0.00000 301 7.6102 0.00000 302 7.7041 0.00000 303 7.7721 0.00000 304 7.8029 0.00000 305 7.8083 0.00000 306 7.8489 0.00000 307 7.8574 0.00000 308 7.9072 0.00000 309 7.9735 0.00000 310 8.0191 0.00000 311 8.0227 0.00000 312 8.0856 0.00000 313 8.1230 0.00000 314 8.1431 0.00000 315 8.1531 0.00000 316 8.1601 0.00000 317 8.2204 0.00000 318 8.2352 0.00000 319 8.2589 0.00000 320 8.3106 0.00000 321 8.3263 0.00000 322 8.3629 0.00000 323 8.3933 0.00000 324 8.4337 0.00000 325 8.4422 0.00000 326 8.4630 0.00000 327 8.4973 0.00000 328 8.5352 0.00000 329 8.5622 0.00000 330 8.5896 0.00000 331 8.5961 0.00000 332 8.6543 0.00000 333 8.6912 0.00000 334 8.7648 0.00000 335 8.7820 0.00000 336 8.7990 0.00000 337 8.8233 0.00000 338 8.8612 0.00000 339 8.8714 0.00000 340 8.8985 0.00000 341 8.9473 0.00000 342 8.9662 0.00000 343 8.9698 0.00000 344 9.0812 0.00000 345 9.0976 0.00000 346 9.1760 0.00000 347 9.1855 0.00000 348 9.2039 0.00000 349 9.2400 0.00000 350 9.2586 0.00000 351 9.3123 0.00000 352 9.3183 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.154 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.154 -2.162 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.723 -0.000 -0.000 -16.477 -0.000 -0.000 -0.000 -0.001 -0.000 -16.726 0.002 -0.000 -16.480 0.002 -0.002 -0.002 -0.000 0.002 -16.725 -0.000 0.002 -16.479 -0.000 -0.000 -16.477 -0.000 -0.000 -16.228 -0.000 -0.000 -0.000 -0.001 -0.000 -16.480 0.002 -0.000 -16.231 0.002 -0.002 -0.002 -0.000 0.002 -16.479 -0.000 0.002 -16.230 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.009 -0.031 0.000 0.009 0.032 0.000 0.000 0.001 -0.001 0.001 -0.006 0.223 0.000 0.053 0.029 0.000 -0.047 -0.011 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 3.440 0.000 0.000 -1.408 0.000 0.000 0.037 0.002 0.000 0.000 0.000 -0.009 0.053 0.000 3.241 0.041 0.000 -1.247 -0.026 0.000 0.000 0.027 -0.014 -0.003 -0.031 0.029 0.000 0.041 3.287 0.000 -0.026 -1.282 0.000 0.000 -0.022 -0.011 -0.006 0.000 0.000 -1.408 0.000 0.000 1.388 0.000 0.000 -0.029 -0.002 0.000 0.000 0.000 0.009 -0.047 0.000 -1.247 -0.026 0.000 1.263 0.011 0.000 0.000 -0.022 0.016 0.003 0.032 -0.011 0.000 -0.026 -1.282 0.000 0.011 1.287 0.000 0.000 0.017 0.010 0.008 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.027 -0.022 0.000 -0.022 0.017 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.011 0.000 0.016 0.010 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.003 -0.006 0.000 0.003 0.008 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3004100 Edisp (eV): -12.76003 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.64231 1163.64231 1163.64231 Ewald -5529.09050 -8407.22028 -7196.22728 -0.00000 0.00000 392.55728 Hartree 5747.89951 3850.18295 4363.89489 -0.00003 0.00002 258.70214 E(xc) -2510.04105 -2514.59630 -2510.70151 0.00014 0.00003 1.32401 Local -8517.46144 -3955.61715 -5448.64350 0.00181 -0.00006 -625.66590 n-local -688.61045 -697.50717 -687.44444 -0.01432 -0.00029 -2.01069 augment 157.62345 171.08200 155.26953 -0.00208 0.00034 -0.68334 Kinetic 10190.65989 10406.03617 10174.30222 0.06217 0.00193 -24.59262 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.84968 -15.06321 -13.76754 -0.00000 0.00000 0.39272 ------------------------------------------------------------------------------------- Total 0.77204 0.93932 0.32468 0.00000 0.00000 0.02360 in kB 0.83357 1.01419 0.35056 0.00000 0.00000 0.02548 external pressure = 0.73 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1483.90 direct lattice vectors reciprocal lattice vectors 19.796615757 0.000000000 -0.154000438 0.050550668 -0.062966799 0.004754246 9.898307879 7.940692685 -0.077000219 0.000000000 0.125933598 0.000000000 -0.888441690 0.000000000 9.446570213 0.000824090 0.000000000 0.105936031 length of vectors 19.797214743 12.690036572 9.488256817 0.080887519 0.125933598 0.105939236 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 -.104E-05 0.488E+02 0.126E+03 -.189E-11 -.491E+02 0.730E+00 0.000E+00 0.260E+00 -.841E-02 0.926E-08 -.206E-02 0.127E+03 0.104E-05 -.488E+02 -.126E+03 0.734E-11 0.491E+02 -.730E+00 0.000E+00 -.260E+00 0.841E-02 -.926E-08 0.206E-02 -.134E+03 0.871E-05 0.632E+02 0.134E+03 0.177E-10 -.631E+02 0.332E+00 0.000E+00 -.130E+00 0.565E-02 -.475E-06 0.762E-02 0.134E+03 -.871E-05 -.632E+02 -.134E+03 -.594E-11 0.631E+02 -.332E+00 0.000E+00 0.130E+00 -.565E-02 0.475E-06 -.762E-02 -.358E+02 -.756E+02 -.624E+02 0.354E+02 0.750E+02 0.629E+02 0.390E+00 0.570E+00 -.386E+00 -.558E-02 0.829E-02 -.477E-02 0.358E+02 -.756E+02 0.624E+02 -.354E+02 0.750E+02 -.629E+02 -.390E+00 0.570E+00 0.386E+00 0.558E-02 0.829E-02 0.477E-02 0.358E+02 0.756E+02 0.624E+02 -.354E+02 -.750E+02 -.629E+02 -.390E+00 -.570E+00 0.386E+00 0.558E-02 -.829E-02 0.477E-02 -.358E+02 0.756E+02 -.624E+02 0.354E+02 -.750E+02 0.629E+02 0.390E+00 -.570E+00 -.386E+00 -.558E-02 -.829E-02 -.477E-02 -.640E-12 -.145E-13 -.219E-11 0.232E-12 -.179E-11 -.929E-12 0.000E+00 0.000E+00 0.000E+00 -.276E-12 0.725E-12 -.126E-12 -.123E-13 0.125E-12 0.321E-14 0.129E-11 -.771E-11 -.307E-11 0.000E+00 0.000E+00 0.000E+00 0.171E-12 0.121E-12 0.644E-12 -.566E-13 -.409E-13 -.360E-13 0.256E-11 -.817E-12 -.674E-12 0.205E-27 0.000E+00 0.000E+00 0.521E-12 -.194E-12 -.114E-11 -.484E-12 -.385E-12 0.183E-11 0.721E-12 -.615E-12 -.828E-12 -.353E-27 0.000E+00 0.000E+00 0.201E-13 -.172E-12 -.170E-12 -.140E+01 -.595E+00 0.534E+00 0.127E+01 0.672E+00 -.729E+00 0.124E+00 -.867E-01 0.154E+00 -.736E-03 0.127E-02 0.146E-03 0.140E+01 -.595E+00 -.534E+00 -.127E+01 0.672E+00 0.729E+00 -.124E+00 -.867E-01 -.154E+00 0.736E-03 0.127E-02 -.145E-03 0.140E+01 0.595E+00 -.534E+00 -.127E+01 -.672E+00 0.729E+00 -.124E+00 0.867E-01 -.154E+00 0.736E-03 -.127E-02 -.146E-03 -.140E+01 0.595E+00 0.534E+00 0.127E+01 -.672E+00 -.729E+00 0.124E+00 0.867E-01 0.154E+00 -.736E-03 -.127E-02 0.145E-03 -.488E+02 0.254E+01 -.439E+01 0.478E+02 -.411E+01 0.489E+01 0.110E+01 0.156E+01 -.501E+00 0.188E-02 0.346E-02 0.510E-02 0.488E+02 0.254E+01 0.439E+01 -.478E+02 -.411E+01 -.489E+01 -.110E+01 0.156E+01 0.501E+00 -.188E-02 0.346E-02 -.510E-02 0.488E+02 -.254E+01 0.439E+01 -.478E+02 0.411E+01 -.489E+01 -.110E+01 -.156E+01 0.501E+00 -.188E-02 -.346E-02 -.510E-02 -.488E+02 -.254E+01 -.439E+01 0.478E+02 0.411E+01 0.489E+01 0.110E+01 -.156E+01 -.501E+00 0.188E-02 -.346E-02 0.510E-02 0.546E+02 0.119E+01 0.968E+01 -.571E+02 0.413E+00 -.996E+01 0.250E+01 -.165E+01 0.316E+00 0.178E-02 0.409E-02 0.671E-03 -.546E+02 0.119E+01 -.968E+01 0.571E+02 0.413E+00 0.996E+01 -.250E+01 -.165E+01 -.316E+00 -.178E-02 0.409E-02 -.671E-03 -.546E+02 -.119E+01 -.968E+01 0.571E+02 -.413E+00 0.996E+01 -.250E+01 0.165E+01 -.316E+00 -.178E-02 -.409E-02 -.671E-03 0.546E+02 -.119E+01 0.968E+01 -.571E+02 -.413E+00 -.996E+01 0.250E+01 0.165E+01 0.316E+00 0.178E-02 -.409E-02 0.671E-03 0.578E+01 0.490E-05 -.466E+02 -.612E+01 0.588E-11 0.468E+02 0.320E+00 0.000E+00 -.197E+00 0.805E-02 -.800E-07 0.839E-02 -.578E+01 -.490E-05 0.466E+02 0.612E+01 -.406E-11 -.468E+02 -.320E+00 0.000E+00 0.197E+00 -.805E-02 0.800E-07 -.839E-02 0.327E+02 0.352E-05 0.645E+02 -.333E+02 0.258E-13 -.650E+02 0.601E+00 0.000E+00 0.544E+00 0.445E-02 0.484E-07 0.283E-02 -.327E+02 -.352E-05 -.645E+02 0.333E+02 0.652E-11 0.650E+02 -.601E+00 0.000E+00 -.544E+00 -.445E-02 -.484E-07 -.283E-02 0.186E+02 -.779E+02 0.298E+02 -.190E+02 0.780E+02 -.302E+02 0.374E+00 -.790E-01 0.340E+00 -.482E-02 -.160E-03 -.125E-02 -.186E+02 -.779E+02 -.298E+02 0.190E+02 0.780E+02 0.302E+02 -.374E+00 -.790E-01 -.340E+00 0.482E-02 -.160E-03 0.125E-02 -.186E+02 0.779E+02 -.298E+02 0.190E+02 -.780E+02 0.302E+02 -.374E+00 0.790E-01 -.340E+00 0.482E-02 0.160E-03 0.125E-02 0.186E+02 0.779E+02 0.298E+02 -.190E+02 -.780E+02 -.302E+02 0.374E+00 0.790E-01 0.340E+00 -.482E-02 0.160E-03 -.125E-02 0.197E+02 -.224E+03 0.964E+02 -.296E+02 0.260E+03 -.116E+03 0.995E+01 -.360E+02 0.194E+02 -.219E-02 0.235E-02 0.321E-02 -.197E+02 -.224E+03 -.964E+02 0.296E+02 0.260E+03 0.116E+03 -.995E+01 -.360E+02 -.194E+02 0.219E-02 0.235E-02 -.321E-02 -.197E+02 0.224E+03 -.964E+02 0.296E+02 -.260E+03 0.116E+03 -.995E+01 0.360E+02 -.194E+02 0.219E-02 -.235E-02 -.321E-02 0.197E+02 0.224E+03 0.964E+02 -.296E+02 -.260E+03 -.116E+03 0.995E+01 0.360E+02 0.194E+02 -.219E-02 -.235E-02 0.321E-02 0.100E+02 0.224E+03 0.110E+03 -.174E+02 -.261E+03 -.132E+03 0.736E+01 0.365E+02 0.221E+02 -.797E-02 -.132E-02 0.332E-02 -.100E+02 0.224E+03 -.110E+03 0.174E+02 -.261E+03 0.132E+03 -.736E+01 0.365E+02 -.221E+02 0.797E-02 -.132E-02 -.332E-02 -.100E+02 -.224E+03 -.110E+03 0.174E+02 0.261E+03 0.132E+03 -.736E+01 -.365E+02 -.221E+02 0.797E-02 0.132E-02 -.332E-02 0.100E+02 -.224E+03 0.110E+03 -.174E+02 0.261E+03 -.132E+03 0.736E+01 -.365E+02 0.221E+02 -.797E-02 0.132E-02 0.332E-02 0.425E+02 0.949E+01 -.227E+03 -.575E+02 -.108E+02 0.268E+03 0.150E+02 0.125E+01 -.410E+02 -.170E-02 0.470E-02 -.204E-02 -.425E+02 0.949E+01 0.227E+03 0.575E+02 -.108E+02 -.268E+03 -.150E+02 0.125E+01 0.410E+02 0.170E-02 0.470E-02 0.204E-02 -.425E+02 -.949E+01 0.227E+03 0.575E+02 0.108E+02 -.268E+03 -.150E+02 -.125E+01 0.410E+02 0.170E-02 -.470E-02 0.204E-02 0.425E+02 -.949E+01 -.227E+03 -.575E+02 0.108E+02 0.268E+03 0.150E+02 -.125E+01 -.410E+02 -.170E-02 -.470E-02 -.204E-02 -.819E+01 -.198E+03 0.107E+03 0.399E-01 0.232E+03 -.125E+03 0.816E+01 -.345E+02 0.178E+02 -.350E-02 0.261E-02 -.262E-02 0.819E+01 -.198E+03 -.107E+03 -.399E-01 0.232E+03 0.125E+03 -.816E+01 -.345E+02 -.178E+02 0.350E-02 0.261E-02 0.262E-02 0.819E+01 0.198E+03 -.107E+03 -.399E-01 -.232E+03 0.125E+03 -.816E+01 0.345E+02 -.178E+02 0.350E-02 -.261E-02 0.262E-02 -.819E+01 0.198E+03 0.107E+03 0.399E-01 -.232E+03 -.125E+03 0.816E+01 0.345E+02 0.178E+02 -.350E-02 -.261E-02 -.262E-02 0.961E+01 0.195E+03 0.107E+03 -.207E+02 -.226E+03 -.124E+03 0.112E+02 0.315E+02 0.170E+02 0.223E-02 0.986E-03 0.199E-02 -.961E+01 0.195E+03 -.107E+03 0.207E+02 -.226E+03 0.124E+03 -.112E+02 0.315E+02 -.170E+02 -.223E-02 0.986E-03 -.199E-02 -.961E+01 -.195E+03 -.107E+03 0.207E+02 0.226E+03 0.124E+03 -.112E+02 -.315E+02 -.170E+02 -.223E-02 -.986E-03 -.199E-02 0.961E+01 -.195E+03 0.107E+03 -.207E+02 0.226E+03 -.124E+03 0.112E+02 -.315E+02 0.170E+02 0.223E-02 -.986E-03 0.199E-02 0.227E+02 -.601E+01 -.223E+03 -.357E+02 0.669E+01 0.263E+03 0.130E+02 -.664E+00 -.395E+02 0.537E-02 -.954E-03 0.401E-02 -.227E+02 -.601E+01 0.223E+03 0.357E+02 0.669E+01 -.263E+03 -.130E+02 -.664E+00 0.395E+02 -.537E-02 -.954E-03 -.401E-02 -.227E+02 0.601E+01 0.223E+03 0.357E+02 -.669E+01 -.263E+03 -.130E+02 0.664E+00 0.395E+02 -.537E-02 0.954E-03 -.401E-02 0.227E+02 0.601E+01 -.223E+03 -.357E+02 -.669E+01 0.263E+03 0.130E+02 0.664E+00 -.395E+02 0.537E-02 0.954E-03 0.401E-02 -.243E+03 -.469E+02 -.181E+02 0.283E+03 0.532E+02 0.234E+02 -.403E+02 -.627E+01 -.525E+01 -.546E-02 0.287E-02 -.611E-02 0.243E+03 -.469E+02 0.181E+02 -.283E+03 0.532E+02 -.234E+02 0.403E+02 -.627E+01 0.525E+01 0.546E-02 0.287E-02 0.611E-02 0.243E+03 0.469E+02 0.181E+02 -.283E+03 -.532E+02 -.234E+02 0.403E+02 0.627E+01 0.525E+01 0.546E-02 -.287E-02 0.611E-02 -.243E+03 0.469E+02 -.181E+02 0.283E+03 -.532E+02 0.234E+02 -.403E+02 0.627E+01 -.525E+01 -.546E-02 -.287E-02 -.611E-02 -.276E+03 0.237E+02 -.107E+01 0.324E+03 -.262E+02 0.171E+01 -.472E+02 0.250E+01 -.658E+00 0.766E-02 0.431E-02 0.714E-03 0.276E+03 0.237E+02 0.107E+01 -.324E+03 -.262E+02 -.171E+01 0.472E+02 0.250E+01 0.658E+00 -.766E-02 0.431E-02 -.714E-03 0.276E+03 -.237E+02 0.107E+01 -.324E+03 0.262E+02 -.171E+01 0.472E+02 -.250E+01 0.658E+00 -.766E-02 -.431E-02 -.714E-03 -.276E+03 -.237E+02 -.107E+01 0.324E+03 0.262E+02 0.171E+01 -.472E+02 -.250E+01 -.658E+00 0.766E-02 -.431E-02 0.714E-03 -.140E+02 0.144E-04 -.114E+03 0.148E+00 -.108E-11 0.816E+02 0.136E+02 0.000E+00 0.321E+02 -.253E-02 -.174E-06 0.773E-02 0.140E+02 -.144E-04 0.114E+03 -.148E+00 -.600E-11 -.816E+02 -.136E+02 0.000E+00 -.321E+02 0.253E-02 0.174E-06 -.773E-02 -.401E-01 0.695E-05 -.999E+02 -.346E+01 0.124E-12 0.666E+02 0.350E+01 0.000E+00 0.332E+02 -.293E-02 0.224E-06 -.688E-03 0.401E-01 -.695E-05 0.999E+02 0.346E+01 -.428E-11 -.666E+02 -.350E+01 0.000E+00 -.332E+02 0.293E-02 -.224E-06 0.688E-03 0.243E+02 0.516E+02 -.283E+01 -.284E+02 -.193E+02 -.533E+01 0.418E+01 -.324E+02 0.821E+01 -.526E-02 0.495E-02 0.146E-02 -.243E+02 0.516E+02 0.283E+01 0.284E+02 -.193E+02 0.533E+01 -.418E+01 -.324E+02 -.821E+01 0.526E-02 0.495E-02 -.147E-02 -.243E+02 -.516E+02 0.283E+01 0.284E+02 0.193E+02 0.533E+01 -.418E+01 0.324E+02 -.821E+01 0.526E-02 -.495E-02 -.146E-02 0.243E+02 -.516E+02 -.283E+01 -.284E+02 0.193E+02 -.533E+01 0.418E+01 0.324E+02 0.821E+01 -.526E-02 -.495E-02 0.147E-02 0.211E+02 -.112E+03 0.129E+03 -.594E+02 0.108E+03 -.142E+03 0.382E+02 0.457E+01 0.131E+02 -.229E-02 0.138E-02 -.152E-01 -.211E+02 -.112E+03 -.129E+03 0.594E+02 0.108E+03 0.142E+03 -.382E+02 0.457E+01 -.131E+02 0.229E-02 0.138E-02 0.152E-01 -.211E+02 0.112E+03 -.129E+03 0.594E+02 -.108E+03 0.142E+03 -.382E+02 -.457E+01 -.131E+02 0.229E-02 -.138E-02 0.152E-01 0.211E+02 0.112E+03 0.129E+03 -.594E+02 -.108E+03 -.142E+03 0.382E+02 -.457E+01 0.131E+02 -.229E-02 -.138E-02 -.152E-01 0.225E+02 0.983E+02 0.108E+03 -.585E+02 -.850E+02 -.109E+03 0.360E+02 -.133E+02 0.883E+00 0.178E-01 0.817E-02 -.802E-02 -.225E+02 0.983E+02 -.108E+03 0.585E+02 -.850E+02 0.109E+03 -.360E+02 -.133E+02 -.883E+00 -.178E-01 0.817E-02 0.802E-02 -.225E+02 -.983E+02 -.108E+03 0.585E+02 0.850E+02 0.109E+03 -.360E+02 0.133E+02 -.883E+00 -.178E-01 -.817E-02 0.802E-02 0.225E+02 -.983E+02 0.108E+03 -.585E+02 0.850E+02 -.109E+03 0.360E+02 0.133E+02 0.883E+00 0.178E-01 -.817E-02 -.802E-02 -.212E+02 0.302E+02 -.265E+02 0.433E+02 -.846E+01 0.393E+02 -.221E+02 -.218E+02 -.128E+02 0.794E-02 -.222E-02 0.324E-02 0.212E+02 0.302E+02 0.265E+02 -.433E+02 -.846E+01 -.393E+02 0.221E+02 -.218E+02 0.128E+02 -.794E-02 -.222E-02 -.324E-02 0.212E+02 -.302E+02 0.265E+02 -.433E+02 0.846E+01 -.393E+02 0.221E+02 0.218E+02 0.128E+02 -.794E-02 0.222E-02 -.324E-02 -.212E+02 -.302E+02 -.265E+02 0.433E+02 0.846E+01 0.393E+02 -.221E+02 0.218E+02 -.128E+02 0.794E-02 0.222E-02 0.324E-02 0.339E+02 0.555E-05 -.513E+02 -.624E+02 -.561E-11 0.288E+02 0.284E+02 0.000E+00 0.225E+02 -.945E-02 0.973E-07 -.846E-02 -.339E+02 -.555E-05 0.513E+02 0.624E+02 0.574E-11 -.288E+02 -.284E+02 0.000E+00 -.225E+02 0.945E-02 -.973E-07 0.846E-02 -.731E+02 0.472E-05 -.345E+02 0.811E+02 -.212E-12 0.360E+02 -.789E+01 0.000E+00 -.140E+01 0.455E-03 -.537E-07 0.543E-03 0.731E+02 -.472E-05 0.345E+02 -.811E+02 -.578E-12 -.360E+02 0.789E+01 0.000E+00 0.140E+01 -.455E-03 0.537E-07 -.543E-03 0.312E+02 0.208E-05 -.919E+02 -.351E+02 -.209E-11 0.995E+02 0.401E+01 0.000E+00 -.748E+01 0.368E-03 0.437E-07 -.228E-04 -.312E+02 -.208E-05 0.919E+02 0.351E+02 -.256E-12 -.995E+02 -.401E+01 0.000E+00 0.748E+01 -.368E-03 -.437E-07 0.228E-04 -.523E+02 -.104E-05 -.387E+02 0.590E+02 -.614E-12 0.417E+02 -.667E+01 -.212E-21 -.299E+01 0.346E-03 0.911E-08 0.238E-03 0.523E+02 0.104E-05 0.387E+02 -.590E+02 0.314E-12 -.417E+02 0.667E+01 0.212E-21 0.299E+01 -.346E-03 -.911E-08 -.238E-03 0.488E+02 0.212E-05 -.863E+02 -.542E+02 0.384E-12 0.928E+02 0.530E+01 -.106E-21 -.655E+01 0.461E-03 0.324E-07 -.281E-03 -.488E+02 -.212E-05 0.863E+02 0.542E+02 -.590E-12 -.928E+02 -.530E+01 0.106E-21 0.655E+01 -.461E-03 -.324E-07 0.281E-03 -.337E+02 0.299E+02 -.476E+02 0.379E+02 -.320E+02 0.527E+02 -.420E+01 0.214E+01 -.509E+01 0.122E-03 0.365E-03 0.983E-04 0.337E+02 0.299E+02 0.476E+02 -.379E+02 -.320E+02 -.527E+02 0.420E+01 0.214E+01 0.509E+01 -.122E-03 0.365E-03 -.984E-04 0.337E+02 -.299E+02 0.476E+02 -.379E+02 0.320E+02 -.527E+02 0.420E+01 -.214E+01 0.509E+01 -.122E-03 -.365E-03 -.983E-04 -.337E+02 -.299E+02 -.476E+02 0.379E+02 0.320E+02 0.527E+02 -.420E+01 -.214E+01 -.509E+01 0.122E-03 -.365E-03 0.984E-04 0.418E+02 0.631E+02 0.227E+02 -.460E+02 -.690E+02 -.249E+02 0.428E+01 0.588E+01 0.228E+01 -.240E-03 0.559E-03 -.101E-03 -.418E+02 0.631E+02 -.227E+02 0.460E+02 -.690E+02 0.249E+02 -.428E+01 0.588E+01 -.228E+01 0.240E-03 0.559E-03 0.101E-03 -.418E+02 -.631E+02 -.227E+02 0.460E+02 0.690E+02 0.249E+02 -.428E+01 -.588E+01 -.228E+01 0.240E-03 -.559E-03 0.101E-03 0.418E+02 -.631E+02 0.227E+02 -.460E+02 0.690E+02 -.249E+02 0.428E+01 -.588E+01 0.228E+01 -.240E-03 -.559E-03 -.101E-03 -.594E+02 -.157E+02 0.514E+02 0.660E+02 0.149E+02 -.559E+02 -.657E+01 0.941E+00 0.454E+01 -.334E-03 0.366E-03 -.679E-03 0.594E+02 -.157E+02 -.514E+02 -.660E+02 0.149E+02 0.559E+02 0.657E+01 0.941E+00 -.454E+01 0.334E-03 0.366E-03 0.679E-03 0.594E+02 0.157E+02 -.514E+02 -.660E+02 -.149E+02 0.559E+02 0.657E+01 -.941E+00 -.454E+01 0.334E-03 -.366E-03 0.679E-03 -.594E+02 0.157E+02 0.514E+02 0.660E+02 -.149E+02 -.559E+02 -.657E+01 -.941E+00 0.454E+01 -.334E-03 -.366E-03 -.679E-03 -.303E+02 -.467E+02 -.251E+02 0.327E+02 0.503E+02 0.317E+02 -.242E+01 -.359E+01 -.663E+01 -.239E-03 0.810E-03 0.330E-03 0.303E+02 -.467E+02 0.251E+02 -.327E+02 0.503E+02 -.317E+02 0.242E+01 -.359E+01 0.663E+01 0.239E-03 0.810E-03 -.330E-03 0.303E+02 0.467E+02 0.251E+02 -.327E+02 -.503E+02 -.317E+02 0.242E+01 0.359E+01 0.663E+01 0.239E-03 -.810E-03 -.330E-03 -.303E+02 0.467E+02 -.251E+02 0.327E+02 -.503E+02 0.317E+02 -.242E+01 0.359E+01 -.663E+01 -.239E-03 -.810E-03 0.330E-03 -.481E+02 0.288E+02 0.670E+02 0.533E+02 -.296E+02 -.737E+02 -.514E+01 0.757E+00 0.662E+01 0.108E-03 0.859E-03 0.634E-03 0.481E+02 0.288E+02 -.670E+02 -.533E+02 -.296E+02 0.737E+02 0.514E+01 0.757E+00 -.662E+01 -.108E-03 0.859E-03 -.634E-03 0.481E+02 -.288E+02 -.670E+02 -.533E+02 0.296E+02 0.737E+02 0.514E+01 -.757E+00 -.662E+01 -.108E-03 -.859E-03 -.634E-03 -.481E+02 -.288E+02 0.670E+02 0.533E+02 0.296E+02 -.737E+02 -.514E+01 -.757E+00 0.662E+01 0.108E-03 -.859E-03 0.634E-03 -.331E+02 0.491E+02 -.218E+02 0.360E+02 -.529E+02 0.280E+02 -.297E+01 0.387E+01 -.619E+01 0.738E-03 0.701E-03 -.632E-03 0.331E+02 0.491E+02 0.218E+02 -.360E+02 -.529E+02 -.280E+02 0.297E+01 0.387E+01 0.619E+01 -.738E-03 0.701E-03 0.632E-03 0.331E+02 -.491E+02 0.218E+02 -.360E+02 0.529E+02 -.280E+02 0.297E+01 -.387E+01 0.619E+01 -.738E-03 -.701E-03 0.632E-03 -.331E+02 -.491E+02 -.218E+02 0.360E+02 0.529E+02 0.280E+02 -.297E+01 -.387E+01 -.619E+01 0.738E-03 -.701E-03 -.632E-03 -.212E+01 0.801E+02 -.115E+01 0.271E+01 -.877E+02 0.404E+00 -.624E+00 0.766E+01 0.761E+00 0.730E-03 -.599E-04 0.191E-03 0.212E+01 0.801E+02 0.115E+01 -.271E+01 -.877E+02 -.404E+00 0.624E+00 0.766E+01 -.761E+00 -.731E-03 -.598E-04 -.191E-03 0.212E+01 -.801E+02 0.115E+01 -.271E+01 0.877E+02 -.404E+00 0.624E+00 -.766E+01 -.761E+00 -.730E-03 0.599E-04 -.191E-03 -.212E+01 -.801E+02 -.115E+01 0.271E+01 0.877E+02 0.404E+00 -.624E+00 -.766E+01 0.761E+00 0.731E-03 0.598E-04 0.191E-03 0.457E+02 -.127E+02 0.206E+02 -.525E+02 0.146E+02 -.242E+02 0.682E+01 -.193E+01 0.361E+01 0.297E-04 0.202E-03 0.154E-04 -.457E+02 -.127E+02 -.206E+02 0.525E+02 0.146E+02 0.242E+02 -.682E+01 -.193E+01 -.361E+01 -.297E-04 0.202E-03 -.153E-04 -.457E+02 0.127E+02 -.206E+02 0.525E+02 -.146E+02 0.242E+02 -.682E+01 0.193E+01 -.361E+01 -.297E-04 -.202E-03 -.154E-04 0.457E+02 0.127E+02 0.206E+02 -.525E+02 -.146E+02 -.242E+02 0.682E+01 0.193E+01 0.361E+01 0.297E-04 -.202E-03 0.153E-04 -.595E+02 0.406E-05 0.150E+02 0.667E+02 -.815E-12 -.174E+02 -.711E+01 0.000E+00 0.244E+01 -.679E-03 0.235E-07 -.765E-03 0.595E+02 -.406E-05 -.150E+02 -.667E+02 0.972E-12 0.174E+02 0.711E+01 0.000E+00 -.244E+01 0.679E-03 -.235E-07 0.765E-03 0.120E+02 0.253E-06 -.789E+02 -.123E+02 -.912E-12 0.871E+02 0.334E+00 0.424E-21 -.812E+01 -.817E-03 0.246E-07 -.431E-03 -.120E+02 -.253E-06 0.789E+02 0.123E+02 0.874E-12 -.871E+02 -.334E+00 -.424E-21 0.812E+01 0.817E-03 -.246E-07 0.431E-03 ----------------------------------------------------------------------------------------------- -.215E-10 0.164E-11 -.258E-09 0.149E-12 -.143E-12 0.554E-12 -.107E-13 0.711E-14 0.355E-14 -.615E-11 -.457E-11 0.182E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44809 0.00000 3.94121 -0.001772 0.000000 -0.034904 5.46009 0.00000 5.35136 0.001772 0.000000 0.034904 2.91378 0.00000 8.63657 -0.005073 0.000000 0.029537 15.99439 0.00000 0.65600 0.005073 0.000000 -0.029537 22.92870 4.91002 7.77674 -0.009406 0.011895 -0.006745 15.77609 4.91002 1.36183 0.009406 0.011895 0.006745 5.87778 3.03067 1.43883 0.009406 -0.011895 0.006745 13.03039 3.03067 7.85374 -0.009406 -0.011895 -0.006745 9.45409 0.00000 4.64628 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50493 3.97035 4.68478 0.000000 0.000000 0.000000 14.40324 3.97035 4.60778 0.000000 0.000000 0.000000 19.61967 4.00797 2.19306 -0.005148 -0.021926 -0.039855 19.08512 4.00797 6.94551 0.005148 -0.021926 0.039855 9.18681 3.93273 7.02251 0.005148 0.021926 0.039855 9.72136 3.93273 2.27006 -0.005148 0.021926 -0.039855 21.25592 5.24950 4.71334 0.065510 -0.009461 0.015482 17.44887 5.24950 4.42523 -0.065510 -0.009461 -0.015482 7.55056 2.69120 4.50223 -0.065510 0.009461 -0.015482 11.35761 2.69120 4.79034 0.065510 0.009461 0.015482 16.98873 2.73601 9.23029 -0.002833 -0.040170 0.002573 21.71606 2.73601 -0.09172 0.002833 -0.040170 -0.002573 11.81775 5.20469 -0.01472 0.002833 0.040170 -0.002573 7.09042 5.20469 9.30729 -0.002833 0.040170 0.002573 3.94010 0.00000 2.44974 -0.020949 0.000000 -0.004687 14.96807 0.00000 6.84283 0.020949 0.000000 0.004687 2.14563 0.00000 5.53036 0.021041 0.000000 0.029149 16.76254 0.00000 3.76221 -0.021041 0.000000 -0.029149 23.35336 6.16174 1.14809 -0.016051 -0.006940 -0.008210 15.35143 6.16174 7.99048 0.016051 -0.006940 0.008210 5.45312 1.77895 8.06748 0.016051 0.006940 0.008210 13.45505 1.77895 1.22509 -0.016051 0.006940 -0.008210 20.36768 3.87659 8.51895 0.018215 0.012978 -0.030297 18.33711 3.87659 0.61962 -0.018215 0.012978 0.030297 8.43880 4.06410 0.69662 -0.018215 -0.012978 0.030297 10.46937 4.06410 8.59595 0.018215 -0.012978 -0.030297 20.87727 4.13055 3.82191 -0.052147 0.005086 0.003027 17.82752 4.13055 5.31666 0.052147 0.005086 -0.003027 7.92921 3.81014 5.39366 0.052147 -0.005086 -0.003027 10.97896 3.81014 3.89891 -0.052147 -0.005086 0.003027 20.64471 5.07695 6.04339 -0.004728 0.006385 -0.005034 18.06008 5.07695 3.09518 0.004728 0.006385 0.005034 8.16177 2.86374 3.17218 0.004728 -0.006385 0.005034 10.74641 2.86374 6.12039 -0.004728 -0.006385 -0.005034 20.82727 6.55102 4.10027 -0.042314 -0.019857 -0.038537 17.87752 6.55102 5.03830 0.042314 -0.019857 0.038537 7.97921 1.38968 5.11530 0.042314 0.019857 0.038537 10.92896 1.38968 4.17727 -0.042314 0.019857 -0.038537 20.29224 1.45674 8.74692 0.001980 -0.037736 0.036600 18.41255 1.45674 0.39165 -0.001980 -0.037736 -0.036600 8.51424 6.48396 0.46865 -0.001980 0.037736 -0.036600 10.39393 6.48396 8.82392 0.001980 0.037736 0.036600 21.18452 2.91378 1.28610 -0.014886 0.001523 0.093308 17.52026 2.91378 7.85247 0.014886 0.001523 -0.093308 7.62196 5.02691 7.92947 0.014886 -0.001523 -0.093308 11.28622 5.02691 1.36310 -0.014886 -0.001523 0.093308 22.73937 5.32029 4.85448 0.047259 0.004850 -0.011257 15.96542 5.32029 4.28409 -0.047259 0.004850 0.011257 6.06711 2.62041 4.36109 -0.047259 -0.004850 0.011257 12.84106 2.62041 4.93148 0.047259 -0.004850 -0.011257 3.38762 2.65989 0.06862 -0.002270 0.019700 0.018417 15.52055 2.65989 9.22395 0.002270 0.019700 -0.018417 25.41886 5.28081 9.14695 0.002270 -0.019700 -0.018417 13.28593 5.28081 -0.00838 -0.002270 -0.019700 0.018417 0.81956 0.00000 1.90014 -0.189277 0.000000 -0.077887 18.08861 0.00000 7.39243 0.189277 0.000000 0.077887 9.97673 0.00000 6.61299 -0.009973 0.000000 -0.045618 8.93145 0.00000 2.67958 0.009973 0.000000 0.045618 3.57383 2.68996 6.00419 -0.004678 -0.029651 0.029238 15.33434 2.68996 3.28838 0.004678 -0.029651 -0.029238 25.23265 5.25073 3.21138 0.004678 0.029651 -0.029238 13.47214 5.25073 5.92719 -0.004678 0.029651 0.029238 20.35031 5.80065 1.43189 -0.000201 -0.014348 0.036241 18.35448 5.80065 7.70668 0.000201 -0.014348 -0.036241 8.45617 2.14004 7.78368 0.000201 0.014348 -0.036241 10.45200 2.14004 1.50889 -0.000201 0.014348 0.036241 19.71465 2.19165 6.16208 -0.025419 -0.000298 -0.000156 18.99014 2.19165 2.97649 0.025419 -0.000298 0.000156 9.09184 5.74904 3.05349 0.025419 0.000298 0.000156 9.81634 5.74904 6.23908 -0.025419 0.000298 -0.000156 3.60563 3.00264 3.11522 -0.005300 -0.044457 -0.001205 15.30254 3.00264 6.17735 0.005300 -0.044457 0.001205 25.20085 4.93805 6.10035 0.005300 0.044457 0.001205 13.50394 4.93805 3.03822 -0.005300 0.044457 -0.001205 12.20059 0.00000 7.94792 -0.053988 0.000000 -0.007926 6.70759 0.00000 1.34465 0.053988 0.000000 0.007926 1.78397 0.00000 2.08621 0.075023 0.000000 0.023902 17.12420 0.00000 7.20636 -0.075023 0.000000 -0.023902 0.37138 0.00000 2.76161 0.028146 0.000000 0.079976 18.53680 0.00000 6.53096 -0.028146 0.000000 -0.079976 10.88298 0.00000 7.03533 -0.004055 0.000000 -0.013067 8.02519 0.00000 2.25724 0.004055 0.000000 0.013067 9.36888 0.00000 7.37093 -0.012868 0.000000 -0.024060 9.53930 0.00000 1.92164 0.012868 0.000000 0.024060 4.17863 2.35408 6.73767 -0.026713 0.051338 -0.014092 14.72954 2.35408 2.55490 0.026713 0.051338 0.014092 24.62785 5.58661 2.47790 0.026713 -0.051338 0.014092 14.07694 5.58661 6.66067 -0.026713 -0.051338 -0.014092 3.03002 1.91067 5.71746 0.023323 0.002054 0.037624 15.87816 1.91067 3.57511 -0.023323 0.002054 -0.037624 25.77646 6.03002 3.49811 -0.023323 -0.002054 -0.037624 12.92833 6.03002 5.64046 0.023323 -0.002054 0.037624 21.16758 5.68776 0.89448 -0.007712 0.003129 0.020960 17.53721 5.68776 8.24409 0.007712 0.003129 -0.020960 7.63890 2.25293 8.32109 0.007712 -0.003129 -0.020960 11.26928 2.25293 0.97148 -0.007712 -0.003129 0.020960 20.67263 6.24391 2.25340 -0.038770 -0.006741 0.013691 18.03216 6.24391 6.88517 0.038770 -0.006741 -0.013691 8.13385 1.69678 6.96217 0.038770 0.006741 -0.013691 10.77432 1.69678 2.33040 -0.038770 0.006741 0.013691 20.32682 2.10027 5.41023 0.082602 0.023989 -0.039110 18.37797 2.10027 3.72834 -0.082602 0.023989 0.039110 8.47967 5.84043 3.80534 -0.082602 -0.023989 0.039110 10.42851 5.84043 5.48723 0.082602 -0.023989 -0.039110 20.10972 1.70399 6.92574 -0.032028 -0.027110 -0.024193 18.59507 1.70399 2.21283 0.032028 -0.027110 0.024193 8.69677 6.23671 2.28983 0.032028 0.027110 0.024193 10.21141 6.23671 7.00274 -0.032028 0.027110 -0.024193 3.67785 2.02062 3.01252 -0.001780 0.026309 0.023775 15.23033 2.02062 6.28005 0.001780 0.026309 -0.023775 25.12863 5.92007 6.20305 0.001780 -0.026309 -0.023775 13.57616 5.92007 2.93552 -0.001780 -0.026309 0.023775 22.55339 3.22891 2.51008 0.028703 -0.020144 0.015889 16.15140 3.22891 6.62849 -0.028703 -0.020144 -0.015889 6.25309 4.71178 6.70549 -0.028703 0.020144 -0.015889 12.65508 4.71178 2.58708 0.028703 0.020144 0.015889 13.14640 0.00000 7.65220 0.072994 0.000000 -0.014048 5.76178 0.00000 1.64037 -0.072994 0.000000 0.014048 12.18479 0.00000 8.92903 0.014305 0.000000 0.016892 6.72339 0.00000 0.36354 -0.014305 0.000000 -0.016892 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0672252967 eV energy without entropy= -689.0672252967 energy(sigma->0) = -689.06722530 d Force = 0.8444029E-02[ 0.532E-02, 0.116E-01] d Energy = 0.8812838E-02-0.369E-03 d Force = 0.6424170E+01[ 0.643E+01, 0.642E+01] d Ewald = 0.5834517E+01 0.590E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6090452E-01 (-0.3079013E+01) number of electron 560.0000029 magnetization augmentation part 35.1071419 magnetization free energy = -0.676246284548E+03 energy without entropy= -0.676246284548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6221528E-01 (-0.7246515E-01) number of electron 560.0000029 magnetization augmentation part 35.1100810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8812 0.8812 free energy = -0.676308499829E+03 energy without entropy= -0.676308499829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2837594E-02 (-0.1368799E-02) number of electron 560.0000029 magnetization augmentation part 35.1063467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2743 1.1543 1.3943 free energy = -0.676305662235E+03 energy without entropy= -0.676305662235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6079451E-03 (-0.8081622E-03) number of electron 560.0000029 magnetization augmentation part 35.1041494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3653 2.1237 0.9861 0.9861 free energy = -0.676305054290E+03 energy without entropy= -0.676305054290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.8600578E-04 (-0.1249344E-03) number of electron 560.0000029 magnetization augmentation part 35.1046458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3575 2.4491 1.0693 1.0693 0.8425 free energy = -0.676305140295E+03 energy without entropy= -0.676305140295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3674158E-04 (-0.3460595E-04) number of electron 560.0000029 magnetization augmentation part 35.1046634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 2.4710 1.1472 1.1472 0.9953 0.9953 free energy = -0.676305177037E+03 energy without entropy= -0.676305177037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.1099950E-04 (-0.3502130E-05) number of electron 560.0000029 magnetization augmentation part 35.1048126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3916 2.6157 1.7728 0.9944 0.9944 1.1551 0.8172 free energy = -0.676305166037E+03 energy without entropy= -0.676305166037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.1909357E-06 (-0.1280113E-05) number of electron 560.0000029 magnetization augmentation part 35.1048126 magnetization free energy = -0.676305166228E+03 energy without entropy= -0.676305166228E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2301 2 -35.2301 3 -34.9538 4 -34.9538 5 -34.8142 6 -34.8142 7 -34.8142 8 -34.8142 9 -38.8267 10 -38.9862 11 -38.8072 12 -38.8072 13 -38.8484 14 -38.8484 15 -38.8484 16 -38.8484 17 -94.9793 18 -94.9793 19 -94.9793 20 -94.9793 21 -94.7222 22 -94.7222 23 -94.7222 24 -94.7222 25 -93.7310 26 -93.7310 27 -93.1763 28 -93.1763 29 -93.0456 30 -93.0456 31 -93.0456 32 -93.0456 33 -74.3130 34 -74.3130 35 -74.3130 36 -74.3130 37 -74.5260 38 -74.5260 39 -74.5260 40 -74.5260 41 -74.4942 42 -74.4942 43 -74.4942 44 -74.4942 45 -74.6362 46 -74.6362 47 -74.6362 48 -74.6362 49 -74.4669 50 -74.4669 51 -74.4669 52 -74.4669 53 -74.3744 54 -74.3744 55 -74.3744 56 -74.3744 57 -74.5263 58 -74.5263 59 -74.5263 60 -74.5263 61 -74.0584 62 -74.0585 63 -74.0584 64 -74.0585 65 -74.9340 66 -74.9340 67 -74.5736 68 -74.5736 69 -74.8865 70 -74.8865 71 -74.8865 72 -74.8865 73 -74.8134 74 -74.8134 75 -74.8134 76 -74.8134 77 -75.0791 78 -75.0791 79 -75.0791 80 -75.0791 81 -74.9444 82 -74.9444 83 -74.9444 84 -74.9444 85 -74.8668 86 -74.8668 87 -38.4682 88 -38.4682 89 -38.7984 90 -38.7984 91 -37.7113 92 -37.7113 93 -38.6945 94 -38.6945 95 -37.9910 96 -37.9910 97 -37.9910 98 -37.9910 99 -38.3759 100 -38.3760 101 -38.3759 102 -38.3760 103 -38.2636 104 -38.2636 105 -38.2636 106 -38.2636 107 -38.3659 108 -38.3659 109 -38.3659 110 -38.3659 111 -38.8418 112 -38.8418 113 -38.8418 114 -38.8418 115 -38.4763 116 -38.4763 117 -38.4763 118 -38.4763 119 -38.4506 120 -38.4506 121 -38.4506 122 -38.4506 123 -38.2426 124 -38.2428 125 -38.2426 126 -38.2428 127 -38.3614 128 -38.3614 129 -38.5278 130 -38.5278 E-fermi : -0.0059 XC(G=0): -8.6864 alpha+bet : -7.9390 Fermi energy: -0.0059063954 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9556 2.00000 2 -27.9555 2.00000 3 -27.6931 2.00000 4 -27.6930 2.00000 5 -27.5509 2.00000 6 -27.5508 2.00000 7 -27.5443 2.00000 8 -27.5442 2.00000 9 -23.4431 2.00000 10 -23.4330 2.00000 11 -23.3777 2.00000 12 -23.3736 2.00000 13 -23.1543 2.00000 14 -23.1491 2.00000 15 -23.0905 2.00000 16 -23.0861 2.00000 17 -19.8526 2.00000 18 -19.8161 2.00000 19 -19.8028 2.00000 20 -19.7680 2.00000 21 -19.7426 2.00000 22 -19.7165 2.00000 23 -19.7106 2.00000 24 -19.7064 2.00000 25 -19.6294 2.00000 26 -19.6258 2.00000 27 -19.5900 2.00000 28 -19.5727 2.00000 29 -19.5678 2.00000 30 -19.5643 2.00000 31 -19.5513 2.00000 32 -19.5511 2.00000 33 -19.4898 2.00000 34 -19.4872 2.00000 35 -19.4524 2.00000 36 -19.4444 2.00000 37 -19.2890 2.00000 38 -19.2408 2.00000 39 -19.2220 2.00000 40 -19.2217 2.00000 41 -19.2069 2.00000 42 -19.2013 2.00000 43 -19.1896 2.00000 44 -19.1885 2.00000 45 -19.1445 2.00000 46 -19.1204 2.00000 47 -19.0633 2.00000 48 -19.0465 2.00000 49 -19.0420 2.00000 50 -19.0003 2.00000 51 -18.9869 2.00000 52 -18.9648 2.00000 53 -18.9611 2.00000 54 -18.9586 2.00000 55 -18.9080 2.00000 56 -18.9066 2.00000 57 -18.9017 2.00000 58 -18.8984 2.00000 59 -18.8420 2.00000 60 -18.8156 2.00000 61 -18.7795 2.00000 62 -18.7501 2.00000 63 -13.4041 2.00000 64 -13.4024 2.00000 65 -12.8281 2.00000 66 -12.8219 2.00000 67 -12.7542 2.00000 68 -12.7510 2.00000 69 -12.6795 2.00000 70 -12.6761 2.00000 71 -11.4756 2.00000 72 -11.4755 2.00000 73 -11.4631 2.00000 74 -11.4610 2.00000 75 -11.4284 2.00000 76 -11.4283 2.00000 77 -11.2278 2.00000 78 -11.2262 2.00000 79 -11.1984 2.00000 80 -11.1939 2.00000 81 -11.1854 2.00000 82 -11.1854 2.00000 83 -11.1358 2.00000 84 -11.1264 2.00000 85 -11.1041 2.00000 86 -11.0972 2.00000 87 -11.0720 2.00000 88 -11.0686 2.00000 89 -11.0489 2.00000 90 -11.0431 2.00000 91 -11.0430 2.00000 92 -11.0393 2.00000 93 -11.0279 2.00000 94 -11.0268 2.00000 95 -9.4473 2.00000 96 -9.2735 2.00000 97 -9.2559 2.00000 98 -9.0951 2.00000 99 -9.0703 2.00000 100 -8.8573 2.00000 101 -8.8428 2.00000 102 -8.6895 2.00000 103 -7.9361 2.00000 104 -7.7695 2.00000 105 -7.7621 2.00000 106 -7.6621 2.00000 107 -7.6280 2.00000 108 -7.6221 2.00000 109 -7.6047 2.00000 110 -7.5794 2.00000 111 -7.5499 2.00000 112 -7.4837 2.00000 113 -7.4744 2.00000 114 -7.4526 2.00000 115 -7.3904 2.00000 116 -7.3885 2.00000 117 -7.3853 2.00000 118 -7.3424 2.00000 119 -7.3152 2.00000 120 -7.2950 2.00000 121 -7.2771 2.00000 122 -7.2372 2.00000 123 -7.1774 2.00000 124 -7.0469 2.00000 125 -7.0241 2.00000 126 -6.9497 2.00000 127 -6.9458 2.00000 128 -6.8571 2.00000 129 -6.7690 2.00000 130 -6.7653 2.00000 131 -6.6492 2.00000 132 -6.6417 2.00000 133 -6.6389 2.00000 134 -6.5728 2.00000 135 -6.5687 2.00000 136 -6.4733 2.00000 137 -6.3786 2.00000 138 -6.3732 2.00000 139 -6.3275 2.00000 140 -6.2371 2.00000 141 -6.2332 2.00000 142 -6.2119 2.00000 143 -6.0841 2.00000 144 -6.0763 2.00000 145 -5.9700 2.00000 146 -5.9628 2.00000 147 -5.7702 2.00000 148 -5.7317 2.00000 149 -5.3153 2.00000 150 -5.2672 2.00000 151 -5.1411 2.00000 152 -5.1172 2.00000 153 -4.9011 2.00000 154 -4.8441 2.00000 155 -4.8344 2.00000 156 -4.7854 2.00000 157 -4.7220 2.00000 158 -4.6220 2.00000 159 -4.5138 2.00000 160 -4.5137 2.00000 161 -4.5118 2.00000 162 -4.4330 2.00000 163 -4.3862 2.00000 164 -4.3299 2.00000 165 -4.3245 2.00000 166 -4.2704 2.00000 167 -4.1523 2.00000 168 -4.1390 2.00000 169 -3.7743 2.00000 170 -3.7501 2.00000 171 -3.7379 2.00000 172 -3.6687 2.00000 173 -3.6300 2.00000 174 -3.5982 2.00000 175 -3.5262 2.00000 176 -3.5027 2.00000 177 -3.4577 2.00000 178 -3.4250 2.00000 179 -3.3985 2.00000 180 -3.3321 2.00000 181 -3.2695 2.00000 182 -3.2654 2.00000 183 -3.2524 2.00000 184 -3.2431 2.00000 185 -3.1830 2.00000 186 -3.1813 2.00000 187 -3.1698 2.00000 188 -3.1249 2.00000 189 -3.1246 2.00000 190 -3.0839 2.00000 191 -3.0665 2.00000 192 -2.9849 2.00000 193 -2.9613 2.00000 194 -2.9415 2.00000 195 -2.9080 2.00000 196 -2.8423 2.00000 197 -2.8416 2.00000 198 -2.8317 2.00000 199 -2.8241 2.00000 200 -2.7678 2.00000 201 -2.7522 2.00000 202 -2.6695 2.00000 203 -2.5991 2.00000 204 -2.5956 2.00000 205 -2.5643 2.00000 206 -2.5470 2.00000 207 -2.5327 2.00000 208 -2.5005 2.00000 209 -2.4084 2.00000 210 -2.3934 2.00000 211 -2.2871 2.00000 212 -2.2519 2.00000 213 -2.2220 2.00000 214 -2.2056 2.00000 215 -2.1561 2.00000 216 -2.1470 2.00000 217 -2.1283 2.00000 218 -2.0925 2.00000 219 -2.0313 2.00000 220 -1.9993 2.00000 221 -1.9688 2.00000 222 -1.9489 2.00000 223 -1.9058 2.00000 224 -1.7972 2.00000 225 -1.7486 2.00000 226 -1.7400 2.00000 227 -1.7117 2.00000 228 -1.6793 2.00000 229 -1.5662 2.00000 230 -1.5611 2.00000 231 -1.5200 2.00000 232 -1.5042 2.00000 233 -1.4828 2.00000 234 -1.4816 2.00000 235 -1.3389 2.00000 236 -1.3206 2.00000 237 -1.2830 2.00000 238 -1.2620 2.00000 239 -1.2189 2.00000 240 -1.2007 2.00000 241 -1.1888 2.00000 242 -1.1714 2.00000 243 -1.1497 2.00000 244 -1.1348 2.00000 245 -1.1199 2.00000 246 -1.0864 2.00000 247 -1.0592 2.00000 248 -1.0426 2.00000 249 -1.0383 2.00000 250 -1.0212 2.00000 251 -1.0153 2.00000 252 -0.9762 2.00000 253 -0.9505 2.00000 254 -0.9349 2.00000 255 -0.9343 2.00000 256 -0.9282 2.00000 257 -0.8872 2.00000 258 -0.8804 2.00000 259 -0.8797 2.00000 260 -0.8728 2.00000 261 -0.8471 2.00000 262 -0.8342 2.00000 263 -0.8198 2.00000 264 -0.7987 2.00000 265 -0.7829 2.00000 266 -0.7727 2.00000 267 -0.7504 2.00000 268 -0.7263 2.00000 269 -0.7209 2.00000 270 -0.7074 2.00000 271 -0.6424 2.00000 272 -0.6355 2.00000 273 -0.6278 2.00000 274 -0.6083 2.00000 275 -0.5704 2.00000 276 -0.5588 2.00000 277 -0.5460 2.00000 278 -0.5401 2.00000 279 -0.3094 2.00000 280 -0.3029 2.00000 281 4.6903 0.00000 282 5.8282 0.00000 283 6.0498 0.00000 284 6.3496 0.00000 285 6.4792 0.00000 286 6.6291 0.00000 287 6.6980 0.00000 288 6.7175 0.00000 289 6.8734 0.00000 290 6.9643 0.00000 291 7.0705 0.00000 292 7.1103 0.00000 293 7.1338 0.00000 294 7.2517 0.00000 295 7.2842 0.00000 296 7.3415 0.00000 297 7.3665 0.00000 298 7.4924 0.00000 299 7.5553 0.00000 300 7.6552 0.00000 301 7.6696 0.00000 302 7.7110 0.00000 303 7.7426 0.00000 304 7.7778 0.00000 305 7.8056 0.00000 306 7.8480 0.00000 307 7.8842 0.00000 308 7.9188 0.00000 309 7.9439 0.00000 310 8.0218 0.00000 311 8.0510 0.00000 312 8.0690 0.00000 313 8.0861 0.00000 314 8.1321 0.00000 315 8.1466 0.00000 316 8.1628 0.00000 317 8.2041 0.00000 318 8.2117 0.00000 319 8.2319 0.00000 320 8.2458 0.00000 321 8.2713 0.00000 322 8.3451 0.00000 323 8.3604 0.00000 324 8.4416 0.00000 325 8.4453 0.00000 326 8.4695 0.00000 327 8.4968 0.00000 328 8.5303 0.00000 329 8.5843 0.00000 330 8.6503 0.00000 331 8.6599 0.00000 332 8.6876 0.00000 333 8.6914 0.00000 334 8.7375 0.00000 335 8.7442 0.00000 336 8.7880 0.00000 337 8.8176 0.00000 338 8.8356 0.00000 339 8.9154 0.00000 340 8.9229 0.00000 341 8.9401 0.00000 342 8.9923 0.00000 343 9.0004 0.00000 344 9.0078 0.00000 345 9.0368 0.00000 346 9.0657 0.00000 347 9.1229 0.00000 348 9.1543 0.00000 349 9.1561 0.00000 350 9.1848 0.00000 351 9.2379 0.00000 352 9.3157 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9556 2.00000 2 -27.9556 2.00000 3 -27.6931 2.00000 4 -27.6931 2.00000 5 -27.5509 2.00000 6 -27.5509 2.00000 7 -27.5442 2.00000 8 -27.5442 2.00000 9 -23.4424 2.00000 10 -23.4338 2.00000 11 -23.3785 2.00000 12 -23.3729 2.00000 13 -23.1548 2.00000 14 -23.1486 2.00000 15 -23.0899 2.00000 16 -23.0866 2.00000 17 -19.8522 2.00000 18 -19.8144 2.00000 19 -19.8035 2.00000 20 -19.7723 2.00000 21 -19.7388 2.00000 22 -19.7148 2.00000 23 -19.7100 2.00000 24 -19.7092 2.00000 25 -19.6300 2.00000 26 -19.6279 2.00000 27 -19.5901 2.00000 28 -19.5779 2.00000 29 -19.5638 2.00000 30 -19.5591 2.00000 31 -19.5534 2.00000 32 -19.5508 2.00000 33 -19.4887 2.00000 34 -19.4885 2.00000 35 -19.4484 2.00000 36 -19.4480 2.00000 37 -19.2870 2.00000 38 -19.2437 2.00000 39 -19.2214 2.00000 40 -19.2212 2.00000 41 -19.2100 2.00000 42 -19.2039 2.00000 43 -19.1885 2.00000 44 -19.1872 2.00000 45 -19.1447 2.00000 46 -19.1201 2.00000 47 -19.0597 2.00000 48 -19.0470 2.00000 49 -19.0361 2.00000 50 -19.0072 2.00000 51 -18.9861 2.00000 52 -18.9652 2.00000 53 -18.9609 2.00000 54 -18.9597 2.00000 55 -18.9089 2.00000 56 -18.9055 2.00000 57 -18.9023 2.00000 58 -18.8974 2.00000 59 -18.8422 2.00000 60 -18.8155 2.00000 61 -18.7794 2.00000 62 -18.7503 2.00000 63 -13.4032 2.00000 64 -13.4032 2.00000 65 -12.8254 2.00000 66 -12.8248 2.00000 67 -12.7530 2.00000 68 -12.7522 2.00000 69 -12.6778 2.00000 70 -12.6774 2.00000 71 -11.4758 2.00000 72 -11.4754 2.00000 73 -11.4624 2.00000 74 -11.4616 2.00000 75 -11.4285 2.00000 76 -11.4283 2.00000 77 -11.2271 2.00000 78 -11.2270 2.00000 79 -11.1973 2.00000 80 -11.1968 2.00000 81 -11.1851 2.00000 82 -11.1846 2.00000 83 -11.1315 2.00000 84 -11.1314 2.00000 85 -11.1002 2.00000 86 -11.1002 2.00000 87 -11.0703 2.00000 88 -11.0702 2.00000 89 -11.0471 2.00000 90 -11.0468 2.00000 91 -11.0404 2.00000 92 -11.0403 2.00000 93 -11.0273 2.00000 94 -11.0273 2.00000 95 -9.4348 2.00000 96 -9.3110 2.00000 97 -9.2364 2.00000 98 -9.1151 2.00000 99 -9.0150 2.00000 100 -8.9196 2.00000 101 -8.7955 2.00000 102 -8.7066 2.00000 103 -7.9224 2.00000 104 -7.8059 2.00000 105 -7.7623 2.00000 106 -7.6354 2.00000 107 -7.6303 2.00000 108 -7.6105 2.00000 109 -7.5970 2.00000 110 -7.5952 2.00000 111 -7.5365 2.00000 112 -7.5296 2.00000 113 -7.4297 2.00000 114 -7.4221 2.00000 115 -7.4123 2.00000 116 -7.3890 2.00000 117 -7.3709 2.00000 118 -7.3652 2.00000 119 -7.3098 2.00000 120 -7.3079 2.00000 121 -7.2611 2.00000 122 -7.2445 2.00000 123 -7.1494 2.00000 124 -7.0656 2.00000 125 -7.0117 2.00000 126 -6.9991 2.00000 127 -6.9497 2.00000 128 -6.9088 2.00000 129 -6.7402 2.00000 130 -6.7227 2.00000 131 -6.6810 2.00000 132 -6.6470 2.00000 133 -6.6025 2.00000 134 -6.5917 2.00000 135 -6.5250 2.00000 136 -6.4699 2.00000 137 -6.4124 2.00000 138 -6.3885 2.00000 139 -6.3052 2.00000 140 -6.2507 2.00000 141 -6.2260 2.00000 142 -6.2152 2.00000 143 -6.0796 2.00000 144 -6.0784 2.00000 145 -5.9707 2.00000 146 -5.9597 2.00000 147 -5.7603 2.00000 148 -5.7418 2.00000 149 -5.2992 2.00000 150 -5.2780 2.00000 151 -5.1615 2.00000 152 -5.1124 2.00000 153 -4.8847 2.00000 154 -4.8640 2.00000 155 -4.8251 2.00000 156 -4.7372 2.00000 157 -4.7107 2.00000 158 -4.6784 2.00000 159 -4.5363 2.00000 160 -4.5108 2.00000 161 -4.4454 2.00000 162 -4.4346 2.00000 163 -4.3768 2.00000 164 -4.3748 2.00000 165 -4.3058 2.00000 166 -4.2981 2.00000 167 -4.1606 2.00000 168 -4.1373 2.00000 169 -3.7819 2.00000 170 -3.7663 2.00000 171 -3.7164 2.00000 172 -3.6707 2.00000 173 -3.6327 2.00000 174 -3.5728 2.00000 175 -3.5598 2.00000 176 -3.4920 2.00000 177 -3.4781 2.00000 178 -3.4385 2.00000 179 -3.3634 2.00000 180 -3.3620 2.00000 181 -3.2725 2.00000 182 -3.2558 2.00000 183 -3.2422 2.00000 184 -3.2196 2.00000 185 -3.1818 2.00000 186 -3.1665 2.00000 187 -3.1659 2.00000 188 -3.1455 2.00000 189 -3.1243 2.00000 190 -3.0813 2.00000 191 -3.0683 2.00000 192 -2.9715 2.00000 193 -2.9608 2.00000 194 -2.9255 2.00000 195 -2.9138 2.00000 196 -2.8899 2.00000 197 -2.8752 2.00000 198 -2.8304 2.00000 199 -2.8046 2.00000 200 -2.7546 2.00000 201 -2.6984 2.00000 202 -2.6931 2.00000 203 -2.6021 2.00000 204 -2.5804 2.00000 205 -2.5629 2.00000 206 -2.5550 2.00000 207 -2.5192 2.00000 208 -2.5041 2.00000 209 -2.4215 2.00000 210 -2.3881 2.00000 211 -2.2748 2.00000 212 -2.2736 2.00000 213 -2.2048 2.00000 214 -2.1918 2.00000 215 -2.1711 2.00000 216 -2.1272 2.00000 217 -2.1260 2.00000 218 -2.0918 2.00000 219 -2.0781 2.00000 220 -2.0292 2.00000 221 -1.9539 2.00000 222 -1.9359 2.00000 223 -1.8759 2.00000 224 -1.8084 2.00000 225 -1.7482 2.00000 226 -1.7480 2.00000 227 -1.7084 2.00000 228 -1.6972 2.00000 229 -1.5583 2.00000 230 -1.5581 2.00000 231 -1.5145 2.00000 232 -1.5116 2.00000 233 -1.4899 2.00000 234 -1.4488 2.00000 235 -1.3389 2.00000 236 -1.3311 2.00000 237 -1.2880 2.00000 238 -1.2459 2.00000 239 -1.2350 2.00000 240 -1.1912 2.00000 241 -1.1863 2.00000 242 -1.1637 2.00000 243 -1.1571 2.00000 244 -1.1314 2.00000 245 -1.1106 2.00000 246 -1.0927 2.00000 247 -1.0878 2.00000 248 -1.0574 2.00000 249 -1.0143 2.00000 250 -1.0099 2.00000 251 -0.9952 2.00000 252 -0.9926 2.00000 253 -0.9758 2.00000 254 -0.9608 2.00000 255 -0.9230 2.00000 256 -0.9168 2.00000 257 -0.9043 2.00000 258 -0.8934 2.00000 259 -0.8642 2.00000 260 -0.8501 2.00000 261 -0.8435 2.00000 262 -0.8367 2.00000 263 -0.7984 2.00000 264 -0.7908 2.00000 265 -0.7763 2.00000 266 -0.7726 2.00000 267 -0.7629 2.00000 268 -0.7428 2.00000 269 -0.7151 2.00000 270 -0.7111 2.00000 271 -0.6842 2.00000 272 -0.6353 2.00000 273 -0.6348 2.00000 274 -0.5984 2.00000 275 -0.5667 2.00000 276 -0.5555 2.00000 277 -0.5468 2.00000 278 -0.5149 2.00000 279 -0.3177 2.00000 280 -0.3105 2.00000 281 5.0680 0.00000 282 5.1910 0.00000 283 6.1389 0.00000 284 6.2377 0.00000 285 6.5029 0.00000 286 6.6855 0.00000 287 6.7086 0.00000 288 6.7394 0.00000 289 6.9282 0.00000 290 7.0037 0.00000 291 7.1553 0.00000 292 7.2219 0.00000 293 7.2909 0.00000 294 7.2961 0.00000 295 7.3210 0.00000 296 7.3251 0.00000 297 7.4004 0.00000 298 7.5234 0.00000 299 7.5546 0.00000 300 7.6112 0.00000 301 7.6372 0.00000 302 7.6557 0.00000 303 7.7187 0.00000 304 7.7642 0.00000 305 7.7829 0.00000 306 7.8395 0.00000 307 7.9019 0.00000 308 7.9143 0.00000 309 7.9240 0.00000 310 7.9631 0.00000 311 7.9847 0.00000 312 8.0306 0.00000 313 8.0571 0.00000 314 8.0883 0.00000 315 8.1268 0.00000 316 8.1451 0.00000 317 8.1619 0.00000 318 8.2055 0.00000 319 8.2571 0.00000 320 8.2616 0.00000 321 8.3381 0.00000 322 8.3690 0.00000 323 8.3861 0.00000 324 8.4317 0.00000 325 8.4570 0.00000 326 8.5019 0.00000 327 8.5157 0.00000 328 8.5167 0.00000 329 8.5724 0.00000 330 8.5737 0.00000 331 8.5840 0.00000 332 8.6418 0.00000 333 8.6605 0.00000 334 8.7037 0.00000 335 8.7255 0.00000 336 8.7596 0.00000 337 8.8261 0.00000 338 8.8733 0.00000 339 8.9022 0.00000 340 8.9075 0.00000 341 8.9736 0.00000 342 8.9743 0.00000 343 8.9940 0.00000 344 9.0342 0.00000 345 9.0385 0.00000 346 9.0780 0.00000 347 9.1279 0.00000 348 9.1693 0.00000 349 9.1743 0.00000 350 9.1917 0.00000 351 9.2213 0.00000 352 9.2387 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9556 2.00000 2 -27.9556 2.00000 3 -27.6931 2.00000 4 -27.6930 2.00000 5 -27.5509 2.00000 6 -27.5508 2.00000 7 -27.5443 2.00000 8 -27.5442 2.00000 9 -23.4416 2.00000 10 -23.4345 2.00000 11 -23.3794 2.00000 12 -23.3720 2.00000 13 -23.1553 2.00000 14 -23.1481 2.00000 15 -23.0894 2.00000 16 -23.0872 2.00000 17 -19.8530 2.00000 18 -19.8160 2.00000 19 -19.8026 2.00000 20 -19.7668 2.00000 21 -19.7352 2.00000 22 -19.7164 2.00000 23 -19.7140 2.00000 24 -19.7125 2.00000 25 -19.6346 2.00000 26 -19.6255 2.00000 27 -19.5898 2.00000 28 -19.5707 2.00000 29 -19.5646 2.00000 30 -19.5631 2.00000 31 -19.5534 2.00000 32 -19.5506 2.00000 33 -19.4907 2.00000 34 -19.4868 2.00000 35 -19.4492 2.00000 36 -19.4474 2.00000 37 -19.2836 2.00000 38 -19.2458 2.00000 39 -19.2246 2.00000 40 -19.2207 2.00000 41 -19.2116 2.00000 42 -19.2059 2.00000 43 -19.1884 2.00000 44 -19.1851 2.00000 45 -19.1450 2.00000 46 -19.1200 2.00000 47 -19.0503 2.00000 48 -19.0496 2.00000 49 -19.0313 2.00000 50 -19.0166 2.00000 51 -18.9878 2.00000 52 -18.9645 2.00000 53 -18.9603 2.00000 54 -18.9595 2.00000 55 -18.9098 2.00000 56 -18.9049 2.00000 57 -18.9027 2.00000 58 -18.8964 2.00000 59 -18.8423 2.00000 60 -18.8153 2.00000 61 -18.7793 2.00000 62 -18.7505 2.00000 63 -13.4040 2.00000 64 -13.4024 2.00000 65 -12.8279 2.00000 66 -12.8223 2.00000 67 -12.7533 2.00000 68 -12.7516 2.00000 69 -12.6797 2.00000 70 -12.6756 2.00000 71 -11.4762 2.00000 72 -11.4752 2.00000 73 -11.4622 2.00000 74 -11.4618 2.00000 75 -11.4285 2.00000 76 -11.4283 2.00000 77 -11.2277 2.00000 78 -11.2263 2.00000 79 -11.1980 2.00000 80 -11.1949 2.00000 81 -11.1864 2.00000 82 -11.1849 2.00000 83 -11.1363 2.00000 84 -11.1257 2.00000 85 -11.1035 2.00000 86 -11.0984 2.00000 87 -11.0723 2.00000 88 -11.0683 2.00000 89 -11.0493 2.00000 90 -11.0427 2.00000 91 -11.0425 2.00000 92 -11.0399 2.00000 93 -11.0277 2.00000 94 -11.0270 2.00000 95 -9.4502 2.00000 96 -9.2641 2.00000 97 -9.2428 2.00000 98 -9.0904 2.00000 99 -9.0706 2.00000 100 -8.8912 2.00000 101 -8.8746 2.00000 102 -8.6439 2.00000 103 -7.9286 2.00000 104 -7.7857 2.00000 105 -7.7690 2.00000 106 -7.6700 2.00000 107 -7.6248 2.00000 108 -7.6136 2.00000 109 -7.6071 2.00000 110 -7.5815 2.00000 111 -7.5667 2.00000 112 -7.4521 2.00000 113 -7.4424 2.00000 114 -7.4313 2.00000 115 -7.4281 2.00000 116 -7.3854 2.00000 117 -7.3747 2.00000 118 -7.3472 2.00000 119 -7.2918 2.00000 120 -7.2866 2.00000 121 -7.2828 2.00000 122 -7.2616 2.00000 123 -7.1857 2.00000 124 -7.0684 2.00000 125 -7.0133 2.00000 126 -6.9592 2.00000 127 -6.9495 2.00000 128 -6.8722 2.00000 129 -6.7934 2.00000 130 -6.7750 2.00000 131 -6.6428 2.00000 132 -6.6406 2.00000 133 -6.5895 2.00000 134 -6.5692 2.00000 135 -6.5429 2.00000 136 -6.4803 2.00000 137 -6.4181 2.00000 138 -6.3865 2.00000 139 -6.3131 2.00000 140 -6.2401 2.00000 141 -6.2240 2.00000 142 -6.2097 2.00000 143 -6.0891 2.00000 144 -6.0722 2.00000 145 -5.9813 2.00000 146 -5.9459 2.00000 147 -5.7526 2.00000 148 -5.7509 2.00000 149 -5.3226 2.00000 150 -5.2319 2.00000 151 -5.1873 2.00000 152 -5.1071 2.00000 153 -4.8999 2.00000 154 -4.8823 2.00000 155 -4.7773 2.00000 156 -4.7400 2.00000 157 -4.7244 2.00000 158 -4.6408 2.00000 159 -4.5881 2.00000 160 -4.5051 2.00000 161 -4.4648 2.00000 162 -4.4045 2.00000 163 -4.3831 2.00000 164 -4.3378 2.00000 165 -4.3318 2.00000 166 -4.3117 2.00000 167 -4.1664 2.00000 168 -4.1343 2.00000 169 -3.7970 2.00000 170 -3.7414 2.00000 171 -3.7374 2.00000 172 -3.6731 2.00000 173 -3.6224 2.00000 174 -3.6006 2.00000 175 -3.5069 2.00000 176 -3.5023 2.00000 177 -3.4886 2.00000 178 -3.4185 2.00000 179 -3.3751 2.00000 180 -3.3694 2.00000 181 -3.2987 2.00000 182 -3.2595 2.00000 183 -3.2340 2.00000 184 -3.2179 2.00000 185 -3.2005 2.00000 186 -3.1540 2.00000 187 -3.1484 2.00000 188 -3.1464 2.00000 189 -3.1050 2.00000 190 -3.0793 2.00000 191 -3.0767 2.00000 192 -2.9912 2.00000 193 -2.9659 2.00000 194 -2.9383 2.00000 195 -2.8807 2.00000 196 -2.8790 2.00000 197 -2.8717 2.00000 198 -2.8284 2.00000 199 -2.7822 2.00000 200 -2.7587 2.00000 201 -2.7137 2.00000 202 -2.6717 2.00000 203 -2.5957 2.00000 204 -2.5819 2.00000 205 -2.5621 2.00000 206 -2.5579 2.00000 207 -2.5552 2.00000 208 -2.4891 2.00000 209 -2.4352 2.00000 210 -2.3805 2.00000 211 -2.2974 2.00000 212 -2.2501 2.00000 213 -2.1896 2.00000 214 -2.1893 2.00000 215 -2.1659 2.00000 216 -2.1519 2.00000 217 -2.1509 2.00000 218 -2.0903 2.00000 219 -2.0161 2.00000 220 -1.9952 2.00000 221 -1.9834 2.00000 222 -1.9472 2.00000 223 -1.9088 2.00000 224 -1.8010 2.00000 225 -1.7545 2.00000 226 -1.7441 2.00000 227 -1.7436 2.00000 228 -1.6843 2.00000 229 -1.5607 2.00000 230 -1.5458 2.00000 231 -1.5146 2.00000 232 -1.5042 2.00000 233 -1.4857 2.00000 234 -1.4455 2.00000 235 -1.3466 2.00000 236 -1.3240 2.00000 237 -1.2864 2.00000 238 -1.2407 2.00000 239 -1.2337 2.00000 240 -1.2307 2.00000 241 -1.2013 2.00000 242 -1.1747 2.00000 243 -1.1523 2.00000 244 -1.1234 2.00000 245 -1.0993 2.00000 246 -1.0946 2.00000 247 -1.0433 2.00000 248 -1.0371 2.00000 249 -1.0348 2.00000 250 -1.0182 2.00000 251 -1.0032 2.00000 252 -0.9925 2.00000 253 -0.9833 2.00000 254 -0.9383 2.00000 255 -0.9295 2.00000 256 -0.9106 2.00000 257 -0.9076 2.00000 258 -0.8972 2.00000 259 -0.8776 2.00000 260 -0.8520 2.00000 261 -0.8519 2.00000 262 -0.8489 2.00000 263 -0.8173 2.00000 264 -0.7942 2.00000 265 -0.7927 2.00000 266 -0.7482 2.00000 267 -0.7395 2.00000 268 -0.7367 2.00000 269 -0.7078 2.00000 270 -0.7001 2.00000 271 -0.6861 2.00000 272 -0.6449 2.00000 273 -0.6440 2.00000 274 -0.5946 2.00000 275 -0.5783 2.00000 276 -0.5578 2.00000 277 -0.5477 2.00000 278 -0.5075 2.00000 279 -0.3155 2.00000 280 -0.3065 2.00000 281 5.2650 0.00000 282 5.4276 0.00000 283 5.4495 0.00000 284 6.0250 0.00000 285 6.6504 0.00000 286 6.6703 0.00000 287 6.8741 0.00000 288 6.9498 0.00000 289 7.0309 0.00000 290 7.0804 0.00000 291 7.1308 0.00000 292 7.1699 0.00000 293 7.3141 0.00000 294 7.3181 0.00000 295 7.3678 0.00000 296 7.3784 0.00000 297 7.3885 0.00000 298 7.4555 0.00000 299 7.4693 0.00000 300 7.5634 0.00000 301 7.6299 0.00000 302 7.7312 0.00000 303 7.7456 0.00000 304 7.8096 0.00000 305 7.8259 0.00000 306 7.8324 0.00000 307 7.8921 0.00000 308 7.8968 0.00000 309 7.9194 0.00000 310 7.9754 0.00000 311 8.0073 0.00000 312 8.0142 0.00000 313 8.0695 0.00000 314 8.0937 0.00000 315 8.1160 0.00000 316 8.1227 0.00000 317 8.1430 0.00000 318 8.1523 0.00000 319 8.1666 0.00000 320 8.2074 0.00000 321 8.2919 0.00000 322 8.3355 0.00000 323 8.4081 0.00000 324 8.4481 0.00000 325 8.4531 0.00000 326 8.5124 0.00000 327 8.5271 0.00000 328 8.5309 0.00000 329 8.5442 0.00000 330 8.6328 0.00000 331 8.6708 0.00000 332 8.6790 0.00000 333 8.7048 0.00000 334 8.7328 0.00000 335 8.7553 0.00000 336 8.7685 0.00000 337 8.7858 0.00000 338 8.8165 0.00000 339 8.8231 0.00000 340 8.8430 0.00000 341 8.9120 0.00000 342 8.9324 0.00000 343 8.9475 0.00000 344 9.0088 0.00000 345 9.0178 0.00000 346 9.0596 0.00000 347 9.0876 0.00000 348 9.1474 0.00000 349 9.1572 0.00000 350 9.1686 0.00000 351 9.2231 0.00000 352 9.2367 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9556 2.00000 2 -27.9555 2.00000 3 -27.6931 2.00000 4 -27.6930 2.00000 5 -27.5509 2.00000 6 -27.5508 2.00000 7 -27.5443 2.00000 8 -27.5442 2.00000 9 -23.4427 2.00000 10 -23.4326 2.00000 11 -23.3775 2.00000 12 -23.3735 2.00000 13 -23.1546 2.00000 14 -23.1496 2.00000 15 -23.0907 2.00000 16 -23.0862 2.00000 17 -19.8660 2.00000 18 -19.8239 2.00000 19 -19.8025 2.00000 20 -19.7465 2.00000 21 -19.7350 2.00000 22 -19.7301 2.00000 23 -19.7050 2.00000 24 -19.7025 2.00000 25 -19.6343 2.00000 26 -19.6232 2.00000 27 -19.5974 2.00000 28 -19.5848 2.00000 29 -19.5730 2.00000 30 -19.5571 2.00000 31 -19.5425 2.00000 32 -19.5356 2.00000 33 -19.4905 2.00000 34 -19.4866 2.00000 35 -19.4520 2.00000 36 -19.4468 2.00000 37 -19.2833 2.00000 38 -19.2387 2.00000 39 -19.2226 2.00000 40 -19.2219 2.00000 41 -19.2072 2.00000 42 -19.2023 2.00000 43 -19.1905 2.00000 44 -19.1881 2.00000 45 -19.1359 2.00000 46 -19.1235 2.00000 47 -19.0600 2.00000 48 -19.0528 2.00000 49 -19.0433 2.00000 50 -19.0062 2.00000 51 -18.9829 2.00000 52 -18.9681 2.00000 53 -18.9640 2.00000 54 -18.9596 2.00000 55 -18.9082 2.00000 56 -18.9059 2.00000 57 -18.9056 2.00000 58 -18.8984 2.00000 59 -18.8408 2.00000 60 -18.8140 2.00000 61 -18.7801 2.00000 62 -18.7509 2.00000 63 -13.4055 2.00000 64 -13.4050 2.00000 65 -12.8299 2.00000 66 -12.8244 2.00000 67 -12.7454 2.00000 68 -12.7449 2.00000 69 -12.6802 2.00000 70 -12.6747 2.00000 71 -11.4768 2.00000 72 -11.4760 2.00000 73 -11.4633 2.00000 74 -11.4613 2.00000 75 -11.4329 2.00000 76 -11.4323 2.00000 77 -11.2265 2.00000 78 -11.2252 2.00000 79 -11.1989 2.00000 80 -11.1942 2.00000 81 -11.1854 2.00000 82 -11.1850 2.00000 83 -11.1375 2.00000 84 -11.1271 2.00000 85 -11.1039 2.00000 86 -11.0971 2.00000 87 -11.0720 2.00000 88 -11.0680 2.00000 89 -11.0480 2.00000 90 -11.0432 2.00000 91 -11.0428 2.00000 92 -11.0407 2.00000 93 -11.0279 2.00000 94 -11.0260 2.00000 95 -9.3936 2.00000 96 -9.2017 2.00000 97 -9.1963 2.00000 98 -9.1393 2.00000 99 -9.0027 2.00000 100 -8.9470 2.00000 101 -8.9255 2.00000 102 -8.7723 2.00000 103 -7.8999 2.00000 104 -7.8422 2.00000 105 -7.8212 2.00000 106 -7.6589 2.00000 107 -7.6546 2.00000 108 -7.6328 2.00000 109 -7.5859 2.00000 110 -7.5534 2.00000 111 -7.5263 2.00000 112 -7.4963 2.00000 113 -7.4498 2.00000 114 -7.4447 2.00000 115 -7.4334 2.00000 116 -7.4181 2.00000 117 -7.3451 2.00000 118 -7.3307 2.00000 119 -7.3191 2.00000 120 -7.2979 2.00000 121 -7.2528 2.00000 122 -7.1963 2.00000 123 -7.1693 2.00000 124 -7.0917 2.00000 125 -7.0215 2.00000 126 -6.9106 2.00000 127 -6.8995 2.00000 128 -6.8852 2.00000 129 -6.7685 2.00000 130 -6.7112 2.00000 131 -6.7009 2.00000 132 -6.6452 2.00000 133 -6.5933 2.00000 134 -6.5608 2.00000 135 -6.5339 2.00000 136 -6.4729 2.00000 137 -6.3535 2.00000 138 -6.3369 2.00000 139 -6.3211 2.00000 140 -6.2903 2.00000 141 -6.2750 2.00000 142 -6.1625 2.00000 143 -6.1411 2.00000 144 -6.1166 2.00000 145 -5.9732 2.00000 146 -5.9524 2.00000 147 -5.7628 2.00000 148 -5.7286 2.00000 149 -5.3234 2.00000 150 -5.2395 2.00000 151 -5.1231 2.00000 152 -5.1002 2.00000 153 -4.9370 2.00000 154 -4.8621 2.00000 155 -4.7939 2.00000 156 -4.7618 2.00000 157 -4.7361 2.00000 158 -4.6174 2.00000 159 -4.5481 2.00000 160 -4.5115 2.00000 161 -4.4722 2.00000 162 -4.4486 2.00000 163 -4.4140 2.00000 164 -4.3403 2.00000 165 -4.2990 2.00000 166 -4.2810 2.00000 167 -4.2390 2.00000 168 -4.2114 2.00000 169 -3.7937 2.00000 170 -3.7628 2.00000 171 -3.7547 2.00000 172 -3.6105 2.00000 173 -3.5886 2.00000 174 -3.5514 2.00000 175 -3.4516 2.00000 176 -3.3981 2.00000 177 -3.3965 2.00000 178 -3.3434 2.00000 179 -3.3426 2.00000 180 -3.3310 2.00000 181 -3.3098 2.00000 182 -3.2369 2.00000 183 -3.2211 2.00000 184 -3.2197 2.00000 185 -3.1791 2.00000 186 -3.1727 2.00000 187 -3.1676 2.00000 188 -3.1223 2.00000 189 -3.1199 2.00000 190 -3.0902 2.00000 191 -3.0833 2.00000 192 -3.0752 2.00000 193 -3.0072 2.00000 194 -2.9746 2.00000 195 -2.9450 2.00000 196 -2.9065 2.00000 197 -2.8809 2.00000 198 -2.8591 2.00000 199 -2.8218 2.00000 200 -2.7786 2.00000 201 -2.7291 2.00000 202 -2.6547 2.00000 203 -2.6266 2.00000 204 -2.6203 2.00000 205 -2.6143 2.00000 206 -2.6111 2.00000 207 -2.5488 2.00000 208 -2.5321 2.00000 209 -2.4073 2.00000 210 -2.3943 2.00000 211 -2.2697 2.00000 212 -2.2262 2.00000 213 -2.2140 2.00000 214 -2.1882 2.00000 215 -2.1599 2.00000 216 -2.1403 2.00000 217 -2.1345 2.00000 218 -2.0589 2.00000 219 -1.9939 2.00000 220 -1.9449 2.00000 221 -1.9319 2.00000 222 -1.9051 2.00000 223 -1.8967 2.00000 224 -1.8325 2.00000 225 -1.7328 2.00000 226 -1.7280 2.00000 227 -1.7198 2.00000 228 -1.7167 2.00000 229 -1.5481 2.00000 230 -1.5414 2.00000 231 -1.5149 2.00000 232 -1.5071 2.00000 233 -1.4966 2.00000 234 -1.4590 2.00000 235 -1.3643 2.00000 236 -1.3435 2.00000 237 -1.2841 2.00000 238 -1.2683 2.00000 239 -1.2339 2.00000 240 -1.1968 2.00000 241 -1.1840 2.00000 242 -1.1441 2.00000 243 -1.1429 2.00000 244 -1.1260 2.00000 245 -1.1203 2.00000 246 -1.0750 2.00000 247 -1.0690 2.00000 248 -1.0512 2.00000 249 -1.0353 2.00000 250 -1.0137 2.00000 251 -0.9985 2.00000 252 -0.9742 2.00000 253 -0.9454 2.00000 254 -0.9448 2.00000 255 -0.9310 2.00000 256 -0.9126 2.00000 257 -0.8998 2.00000 258 -0.8954 2.00000 259 -0.8875 2.00000 260 -0.8730 2.00000 261 -0.8688 2.00000 262 -0.8628 2.00000 263 -0.8318 2.00000 264 -0.8185 2.00000 265 -0.8132 2.00000 266 -0.7725 2.00000 267 -0.7485 2.00000 268 -0.7298 2.00000 269 -0.7183 2.00000 270 -0.7062 2.00000 271 -0.6746 2.00000 272 -0.6494 2.00000 273 -0.6283 2.00000 274 -0.6264 2.00000 275 -0.5916 2.00000 276 -0.5619 2.00000 277 -0.5589 2.00000 278 -0.5368 2.00000 279 -0.3144 2.00000 280 -0.2928 2.00000 281 5.3038 0.00000 282 5.4635 0.00000 283 6.2718 0.00000 284 6.2740 0.00000 285 6.3923 0.00000 286 6.4882 0.00000 287 6.6803 0.00000 288 6.8225 0.00000 289 6.8282 0.00000 290 6.8800 0.00000 291 7.0256 0.00000 292 7.0939 0.00000 293 7.1021 0.00000 294 7.1927 0.00000 295 7.2797 0.00000 296 7.2854 0.00000 297 7.3045 0.00000 298 7.3797 0.00000 299 7.3974 0.00000 300 7.5967 0.00000 301 7.6281 0.00000 302 7.6300 0.00000 303 7.7517 0.00000 304 7.7725 0.00000 305 7.7728 0.00000 306 7.8343 0.00000 307 7.8609 0.00000 308 7.9517 0.00000 309 8.0042 0.00000 310 8.0296 0.00000 311 8.0465 0.00000 312 8.0530 0.00000 313 8.0750 0.00000 314 8.1237 0.00000 315 8.1241 0.00000 316 8.2266 0.00000 317 8.2396 0.00000 318 8.2640 0.00000 319 8.2678 0.00000 320 8.2975 0.00000 321 8.3401 0.00000 322 8.4052 0.00000 323 8.4380 0.00000 324 8.4739 0.00000 325 8.4916 0.00000 326 8.5039 0.00000 327 8.5124 0.00000 328 8.5988 0.00000 329 8.6213 0.00000 330 8.6257 0.00000 331 8.6531 0.00000 332 8.7440 0.00000 333 8.7605 0.00000 334 8.7726 0.00000 335 8.8120 0.00000 336 8.8186 0.00000 337 8.8656 0.00000 338 8.8821 0.00000 339 8.9030 0.00000 340 8.9106 0.00000 341 8.9294 0.00000 342 8.9431 0.00000 343 8.9789 0.00000 344 8.9833 0.00000 345 9.0730 0.00000 346 9.0856 0.00000 347 9.1071 0.00000 348 9.1263 0.00000 349 9.1308 0.00000 350 9.1416 0.00000 351 9.2282 0.00000 352 9.2707 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9556 2.00000 2 -27.9556 2.00000 3 -27.6931 2.00000 4 -27.6931 2.00000 5 -27.5509 2.00000 6 -27.5509 2.00000 7 -27.5442 2.00000 8 -27.5442 2.00000 9 -23.4420 2.00000 10 -23.4334 2.00000 11 -23.3784 2.00000 12 -23.3726 2.00000 13 -23.1552 2.00000 14 -23.1491 2.00000 15 -23.0901 2.00000 16 -23.0868 2.00000 17 -19.8654 2.00000 18 -19.8249 2.00000 19 -19.8025 2.00000 20 -19.7505 2.00000 21 -19.7291 2.00000 22 -19.7269 2.00000 23 -19.7067 2.00000 24 -19.7060 2.00000 25 -19.6306 2.00000 26 -19.6267 2.00000 27 -19.6067 2.00000 28 -19.5733 2.00000 29 -19.5689 2.00000 30 -19.5644 2.00000 31 -19.5419 2.00000 32 -19.5367 2.00000 33 -19.4888 2.00000 34 -19.4887 2.00000 35 -19.4496 2.00000 36 -19.4487 2.00000 37 -19.2806 2.00000 38 -19.2424 2.00000 39 -19.2218 2.00000 40 -19.2217 2.00000 41 -19.2106 2.00000 42 -19.2044 2.00000 43 -19.1877 2.00000 44 -19.1876 2.00000 45 -19.1378 2.00000 46 -19.1232 2.00000 47 -19.0565 2.00000 48 -19.0471 2.00000 49 -19.0416 2.00000 50 -19.0150 2.00000 51 -18.9840 2.00000 52 -18.9689 2.00000 53 -18.9634 2.00000 54 -18.9579 2.00000 55 -18.9096 2.00000 56 -18.9070 2.00000 57 -18.9045 2.00000 58 -18.8973 2.00000 59 -18.8410 2.00000 60 -18.8140 2.00000 61 -18.7800 2.00000 62 -18.7512 2.00000 63 -13.4054 2.00000 64 -13.4052 2.00000 65 -12.8274 2.00000 66 -12.8271 2.00000 67 -12.7455 2.00000 68 -12.7447 2.00000 69 -12.6774 2.00000 70 -12.6772 2.00000 71 -11.4767 2.00000 72 -11.4764 2.00000 73 -11.4627 2.00000 74 -11.4619 2.00000 75 -11.4328 2.00000 76 -11.4325 2.00000 77 -11.2259 2.00000 78 -11.2259 2.00000 79 -11.1976 2.00000 80 -11.1970 2.00000 81 -11.1851 2.00000 82 -11.1845 2.00000 83 -11.1327 2.00000 84 -11.1326 2.00000 85 -11.1002 2.00000 86 -11.1002 2.00000 87 -11.0699 2.00000 88 -11.0699 2.00000 89 -11.0463 2.00000 90 -11.0462 2.00000 91 -11.0412 2.00000 92 -11.0412 2.00000 93 -11.0270 2.00000 94 -11.0269 2.00000 95 -9.3954 2.00000 96 -9.2004 2.00000 97 -9.1916 2.00000 98 -9.1322 2.00000 99 -9.0074 2.00000 100 -8.9552 2.00000 101 -8.9276 2.00000 102 -8.7684 2.00000 103 -7.9000 2.00000 104 -7.8441 2.00000 105 -7.8174 2.00000 106 -7.6622 2.00000 107 -7.6586 2.00000 108 -7.6037 2.00000 109 -7.5933 2.00000 110 -7.5623 2.00000 111 -7.5531 2.00000 112 -7.5181 2.00000 113 -7.4599 2.00000 114 -7.4354 2.00000 115 -7.4076 2.00000 116 -7.3644 2.00000 117 -7.3576 2.00000 118 -7.3558 2.00000 119 -7.3046 2.00000 120 -7.2924 2.00000 121 -7.2498 2.00000 122 -7.2070 2.00000 123 -7.1732 2.00000 124 -7.0948 2.00000 125 -7.0280 2.00000 126 -6.9068 2.00000 127 -6.9057 2.00000 128 -6.8726 2.00000 129 -6.7520 2.00000 130 -6.7368 2.00000 131 -6.7062 2.00000 132 -6.6617 2.00000 133 -6.5835 2.00000 134 -6.5497 2.00000 135 -6.5446 2.00000 136 -6.4880 2.00000 137 -6.3420 2.00000 138 -6.3295 2.00000 139 -6.2940 2.00000 140 -6.2900 2.00000 141 -6.2865 2.00000 142 -6.1634 2.00000 143 -6.1383 2.00000 144 -6.1300 2.00000 145 -5.9652 2.00000 146 -5.9598 2.00000 147 -5.7514 2.00000 148 -5.7396 2.00000 149 -5.2954 2.00000 150 -5.2534 2.00000 151 -5.1258 2.00000 152 -5.1200 2.00000 153 -4.9000 2.00000 154 -4.8903 2.00000 155 -4.8146 2.00000 156 -4.7385 2.00000 157 -4.6977 2.00000 158 -4.6775 2.00000 159 -4.5153 2.00000 160 -4.4927 2.00000 161 -4.4809 2.00000 162 -4.4601 2.00000 163 -4.3906 2.00000 164 -4.3781 2.00000 165 -4.3118 2.00000 166 -4.2851 2.00000 167 -4.2348 2.00000 168 -4.2121 2.00000 169 -3.8075 2.00000 170 -3.7571 2.00000 171 -3.7454 2.00000 172 -3.5896 2.00000 173 -3.5895 2.00000 174 -3.5718 2.00000 175 -3.4649 2.00000 176 -3.3864 2.00000 177 -3.3730 2.00000 178 -3.3465 2.00000 179 -3.3369 2.00000 180 -3.3317 2.00000 181 -3.3250 2.00000 182 -3.2372 2.00000 183 -3.2266 2.00000 184 -3.2134 2.00000 185 -3.1876 2.00000 186 -3.1784 2.00000 187 -3.1725 2.00000 188 -3.1194 2.00000 189 -3.1042 2.00000 190 -3.0921 2.00000 191 -3.0832 2.00000 192 -3.0532 2.00000 193 -3.0181 2.00000 194 -2.9535 2.00000 195 -2.9397 2.00000 196 -2.9215 2.00000 197 -2.8778 2.00000 198 -2.8362 2.00000 199 -2.7987 2.00000 200 -2.7787 2.00000 201 -2.7307 2.00000 202 -2.7243 2.00000 203 -2.6420 2.00000 204 -2.6287 2.00000 205 -2.5993 2.00000 206 -2.5781 2.00000 207 -2.5545 2.00000 208 -2.5543 2.00000 209 -2.4029 2.00000 210 -2.3719 2.00000 211 -2.2551 2.00000 212 -2.2442 2.00000 213 -2.1875 2.00000 214 -2.1855 2.00000 215 -2.1750 2.00000 216 -2.1556 2.00000 217 -2.1318 2.00000 218 -2.0600 2.00000 219 -2.0063 2.00000 220 -1.9468 2.00000 221 -1.9415 2.00000 222 -1.9060 2.00000 223 -1.8845 2.00000 224 -1.8298 2.00000 225 -1.7382 2.00000 226 -1.7317 2.00000 227 -1.7275 2.00000 228 -1.7240 2.00000 229 -1.5467 2.00000 230 -1.5357 2.00000 231 -1.5190 2.00000 232 -1.5064 2.00000 233 -1.4674 2.00000 234 -1.4645 2.00000 235 -1.3707 2.00000 236 -1.3383 2.00000 237 -1.2829 2.00000 238 -1.2808 2.00000 239 -1.2341 2.00000 240 -1.1945 2.00000 241 -1.1677 2.00000 242 -1.1578 2.00000 243 -1.1492 2.00000 244 -1.1340 2.00000 245 -1.1068 2.00000 246 -1.0990 2.00000 247 -1.0634 2.00000 248 -1.0274 2.00000 249 -1.0220 2.00000 250 -1.0191 2.00000 251 -0.9952 2.00000 252 -0.9845 2.00000 253 -0.9666 2.00000 254 -0.9578 2.00000 255 -0.9516 2.00000 256 -0.9169 2.00000 257 -0.8865 2.00000 258 -0.8800 2.00000 259 -0.8746 2.00000 260 -0.8740 2.00000 261 -0.8532 2.00000 262 -0.8473 2.00000 263 -0.8134 2.00000 264 -0.8096 2.00000 265 -0.7894 2.00000 266 -0.7841 2.00000 267 -0.7681 2.00000 268 -0.7661 2.00000 269 -0.7141 2.00000 270 -0.6972 2.00000 271 -0.6769 2.00000 272 -0.6644 2.00000 273 -0.6294 2.00000 274 -0.6277 2.00000 275 -0.6093 2.00000 276 -0.5648 2.00000 277 -0.5551 2.00000 278 -0.5082 2.00000 279 -0.3136 2.00000 280 -0.3077 2.00000 281 5.4746 0.00000 282 5.7006 0.00000 283 5.8476 0.00000 284 5.9206 0.00000 285 6.4381 0.00000 286 6.5006 0.00000 287 6.6465 0.00000 288 6.8218 0.00000 289 6.8239 0.00000 290 6.9362 0.00000 291 7.0790 0.00000 292 7.1016 0.00000 293 7.2323 0.00000 294 7.2706 0.00000 295 7.2979 0.00000 296 7.3519 0.00000 297 7.3885 0.00000 298 7.4746 0.00000 299 7.5161 0.00000 300 7.5640 0.00000 301 7.6037 0.00000 302 7.6117 0.00000 303 7.6418 0.00000 304 7.7760 0.00000 305 7.8306 0.00000 306 7.8709 0.00000 307 7.9108 0.00000 308 7.9211 0.00000 309 7.9307 0.00000 310 7.9809 0.00000 311 8.0461 0.00000 312 8.0672 0.00000 313 8.0934 0.00000 314 8.1009 0.00000 315 8.1631 0.00000 316 8.1889 0.00000 317 8.2159 0.00000 318 8.2272 0.00000 319 8.2411 0.00000 320 8.2530 0.00000 321 8.3950 0.00000 322 8.4056 0.00000 323 8.4090 0.00000 324 8.4678 0.00000 325 8.4794 0.00000 326 8.4850 0.00000 327 8.5288 0.00000 328 8.5591 0.00000 329 8.5605 0.00000 330 8.5812 0.00000 331 8.6446 0.00000 332 8.6703 0.00000 333 8.6774 0.00000 334 8.7707 0.00000 335 8.7775 0.00000 336 8.8079 0.00000 337 8.8185 0.00000 338 8.8464 0.00000 339 8.8961 0.00000 340 8.9140 0.00000 341 8.9228 0.00000 342 9.0210 0.00000 343 9.0670 0.00000 344 9.0775 0.00000 345 9.1001 0.00000 346 9.1062 0.00000 347 9.1483 0.00000 348 9.1547 0.00000 349 9.1769 0.00000 350 9.2166 0.00000 351 9.2413 0.00000 352 9.2559 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9556 2.00000 2 -27.9556 2.00000 3 -27.6931 2.00000 4 -27.6930 2.00000 5 -27.5509 2.00000 6 -27.5508 2.00000 7 -27.5443 2.00000 8 -27.5442 2.00000 9 -23.4412 2.00000 10 -23.4341 2.00000 11 -23.3792 2.00000 12 -23.3719 2.00000 13 -23.1557 2.00000 14 -23.1486 2.00000 15 -23.0896 2.00000 16 -23.0874 2.00000 17 -19.8658 2.00000 18 -19.8244 2.00000 19 -19.8035 2.00000 20 -19.7420 2.00000 21 -19.7346 2.00000 22 -19.7229 2.00000 23 -19.7149 2.00000 24 -19.7060 2.00000 25 -19.6333 2.00000 26 -19.6274 2.00000 27 -19.5915 2.00000 28 -19.5826 2.00000 29 -19.5732 2.00000 30 -19.5611 2.00000 31 -19.5414 2.00000 32 -19.5374 2.00000 33 -19.4904 2.00000 34 -19.4873 2.00000 35 -19.4502 2.00000 36 -19.4475 2.00000 37 -19.2775 2.00000 38 -19.2441 2.00000 39 -19.2247 2.00000 40 -19.2215 2.00000 41 -19.2124 2.00000 42 -19.2062 2.00000 43 -19.1874 2.00000 44 -19.1850 2.00000 45 -19.1398 2.00000 46 -19.1232 2.00000 47 -19.0496 2.00000 48 -19.0457 2.00000 49 -19.0398 2.00000 50 -19.0185 2.00000 51 -18.9853 2.00000 52 -18.9692 2.00000 53 -18.9650 2.00000 54 -18.9577 2.00000 55 -18.9101 2.00000 56 -18.9094 2.00000 57 -18.9022 2.00000 58 -18.8965 2.00000 59 -18.8410 2.00000 60 -18.8140 2.00000 61 -18.7798 2.00000 62 -18.7514 2.00000 63 -13.4058 2.00000 64 -13.4048 2.00000 65 -12.8296 2.00000 66 -12.8247 2.00000 67 -12.7463 2.00000 68 -12.7438 2.00000 69 -12.6801 2.00000 70 -12.6745 2.00000 71 -11.4766 2.00000 72 -11.4765 2.00000 73 -11.4641 2.00000 74 -11.4606 2.00000 75 -11.4327 2.00000 76 -11.4325 2.00000 77 -11.2266 2.00000 78 -11.2251 2.00000 79 -11.1985 2.00000 80 -11.1951 2.00000 81 -11.1859 2.00000 82 -11.1850 2.00000 83 -11.1380 2.00000 84 -11.1265 2.00000 85 -11.1034 2.00000 86 -11.0982 2.00000 87 -11.0724 2.00000 88 -11.0675 2.00000 89 -11.0482 2.00000 90 -11.0429 2.00000 91 -11.0426 2.00000 92 -11.0412 2.00000 93 -11.0280 2.00000 94 -11.0258 2.00000 95 -9.3970 2.00000 96 -9.1953 2.00000 97 -9.1900 2.00000 98 -9.1245 2.00000 99 -9.0155 2.00000 100 -8.9577 2.00000 101 -8.9335 2.00000 102 -8.7643 2.00000 103 -7.9014 2.00000 104 -7.8450 2.00000 105 -7.8151 2.00000 106 -7.6686 2.00000 107 -7.6452 2.00000 108 -7.6067 2.00000 109 -7.5959 2.00000 110 -7.5847 2.00000 111 -7.5501 2.00000 112 -7.4924 2.00000 113 -7.4614 2.00000 114 -7.4317 2.00000 115 -7.4112 2.00000 116 -7.4034 2.00000 117 -7.3407 2.00000 118 -7.3214 2.00000 119 -7.3059 2.00000 120 -7.2846 2.00000 121 -7.2558 2.00000 122 -7.2323 2.00000 123 -7.1632 2.00000 124 -7.1088 2.00000 125 -7.0181 2.00000 126 -6.9013 2.00000 127 -6.8877 2.00000 128 -6.8629 2.00000 129 -6.7784 2.00000 130 -6.7543 2.00000 131 -6.7010 2.00000 132 -6.6302 2.00000 133 -6.6203 2.00000 134 -6.5939 2.00000 135 -6.5181 2.00000 136 -6.4736 2.00000 137 -6.3285 2.00000 138 -6.3069 2.00000 139 -6.3004 2.00000 140 -6.2988 2.00000 141 -6.2871 2.00000 142 -6.1623 2.00000 143 -6.1598 2.00000 144 -6.1156 2.00000 145 -5.9796 2.00000 146 -5.9422 2.00000 147 -5.7522 2.00000 148 -5.7437 2.00000 149 -5.3067 2.00000 150 -5.1977 2.00000 151 -5.1660 2.00000 152 -5.1165 2.00000 153 -4.9089 2.00000 154 -4.8880 2.00000 155 -4.8219 2.00000 156 -4.7498 2.00000 157 -4.7251 2.00000 158 -4.6161 2.00000 159 -4.5167 2.00000 160 -4.4853 2.00000 161 -4.4732 2.00000 162 -4.4731 2.00000 163 -4.4174 2.00000 164 -4.3774 2.00000 165 -4.3109 2.00000 166 -4.2933 2.00000 167 -4.2258 2.00000 168 -4.2205 2.00000 169 -3.7992 2.00000 170 -3.7630 2.00000 171 -3.7570 2.00000 172 -3.6113 2.00000 173 -3.5758 2.00000 174 -3.5502 2.00000 175 -3.4445 2.00000 176 -3.3794 2.00000 177 -3.3661 2.00000 178 -3.3553 2.00000 179 -3.3528 2.00000 180 -3.3147 2.00000 181 -3.3119 2.00000 182 -3.2683 2.00000 183 -3.2372 2.00000 184 -3.1943 2.00000 185 -3.1821 2.00000 186 -3.1735 2.00000 187 -3.1648 2.00000 188 -3.1318 2.00000 189 -3.0982 2.00000 190 -3.0853 2.00000 191 -3.0782 2.00000 192 -3.0572 2.00000 193 -3.0081 2.00000 194 -2.9699 2.00000 195 -2.9533 2.00000 196 -2.9306 2.00000 197 -2.8903 2.00000 198 -2.8141 2.00000 199 -2.8119 2.00000 200 -2.7708 2.00000 201 -2.7284 2.00000 202 -2.7114 2.00000 203 -2.6371 2.00000 204 -2.6307 2.00000 205 -2.6040 2.00000 206 -2.5701 2.00000 207 -2.5503 2.00000 208 -2.5456 2.00000 209 -2.4382 2.00000 210 -2.3560 2.00000 211 -2.2604 2.00000 212 -2.2237 2.00000 213 -2.2005 2.00000 214 -2.1856 2.00000 215 -2.1614 2.00000 216 -2.1524 2.00000 217 -2.1472 2.00000 218 -2.0549 2.00000 219 -2.0190 2.00000 220 -1.9537 2.00000 221 -1.9311 2.00000 222 -1.9084 2.00000 223 -1.8950 2.00000 224 -1.8293 2.00000 225 -1.7609 2.00000 226 -1.7314 2.00000 227 -1.7290 2.00000 228 -1.7192 2.00000 229 -1.5400 2.00000 230 -1.5379 2.00000 231 -1.5209 2.00000 232 -1.5036 2.00000 233 -1.4651 2.00000 234 -1.4510 2.00000 235 -1.3543 2.00000 236 -1.3329 2.00000 237 -1.2823 2.00000 238 -1.2708 2.00000 239 -1.2331 2.00000 240 -1.2224 2.00000 241 -1.1973 2.00000 242 -1.1919 2.00000 243 -1.1405 2.00000 244 -1.1331 2.00000 245 -1.1215 2.00000 246 -1.1122 2.00000 247 -1.0411 2.00000 248 -1.0298 2.00000 249 -1.0190 2.00000 250 -1.0144 2.00000 251 -1.0031 2.00000 252 -0.9543 2.00000 253 -0.9498 2.00000 254 -0.9264 2.00000 255 -0.9187 2.00000 256 -0.9125 2.00000 257 -0.9120 2.00000 258 -0.9092 2.00000 259 -0.8893 2.00000 260 -0.8555 2.00000 261 -0.8473 2.00000 262 -0.8396 2.00000 263 -0.8351 2.00000 264 -0.8020 2.00000 265 -0.8010 2.00000 266 -0.7899 2.00000 267 -0.7619 2.00000 268 -0.7425 2.00000 269 -0.7217 2.00000 270 -0.7092 2.00000 271 -0.6651 2.00000 272 -0.6538 2.00000 273 -0.6430 2.00000 274 -0.6362 2.00000 275 -0.6157 2.00000 276 -0.5896 2.00000 277 -0.5437 2.00000 278 -0.5015 2.00000 279 -0.3125 2.00000 280 -0.3031 2.00000 281 5.5708 0.00000 282 5.7107 0.00000 283 5.9998 0.00000 284 6.0574 0.00000 285 6.1124 0.00000 286 6.2029 0.00000 287 6.4619 0.00000 288 6.6846 0.00000 289 7.0033 0.00000 290 7.0350 0.00000 291 7.1739 0.00000 292 7.1881 0.00000 293 7.2286 0.00000 294 7.3641 0.00000 295 7.3888 0.00000 296 7.3975 0.00000 297 7.4089 0.00000 298 7.4237 0.00000 299 7.4753 0.00000 300 7.5895 0.00000 301 7.6088 0.00000 302 7.6938 0.00000 303 7.7691 0.00000 304 7.7933 0.00000 305 7.7945 0.00000 306 7.8421 0.00000 307 7.8441 0.00000 308 7.8976 0.00000 309 7.9450 0.00000 310 8.0115 0.00000 311 8.0228 0.00000 312 8.0802 0.00000 313 8.1313 0.00000 314 8.1497 0.00000 315 8.1563 0.00000 316 8.1567 0.00000 317 8.2068 0.00000 318 8.2142 0.00000 319 8.2582 0.00000 320 8.3042 0.00000 321 8.3343 0.00000 322 8.3581 0.00000 323 8.3802 0.00000 324 8.4299 0.00000 325 8.4351 0.00000 326 8.4623 0.00000 327 8.4938 0.00000 328 8.5434 0.00000 329 8.5649 0.00000 330 8.5851 0.00000 331 8.5897 0.00000 332 8.6566 0.00000 333 8.6845 0.00000 334 8.7586 0.00000 335 8.7803 0.00000 336 8.7892 0.00000 337 8.8233 0.00000 338 8.8597 0.00000 339 8.8749 0.00000 340 8.8863 0.00000 341 8.9493 0.00000 342 8.9505 0.00000 343 8.9576 0.00000 344 9.0770 0.00000 345 9.0956 0.00000 346 9.1742 0.00000 347 9.1873 0.00000 348 9.2058 0.00000 349 9.2495 0.00000 350 9.2588 0.00000 351 9.3160 0.00000 352 9.3210 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.159 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 0.159 -2.165 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.717 -0.000 -0.000 -16.472 -0.000 -0.000 -0.000 -0.001 -0.000 -16.720 0.002 -0.000 -16.475 0.002 -0.002 -0.002 -0.000 0.002 -16.719 -0.000 0.002 -16.474 -0.000 -0.000 -16.472 -0.000 -0.000 -16.223 -0.000 -0.000 -0.000 -0.001 -0.000 -16.475 0.002 -0.000 -16.225 0.002 -0.001 -0.002 -0.000 0.002 -16.474 -0.000 0.002 -16.225 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.031 0.000 0.010 0.032 0.000 0.000 0.001 -0.001 0.001 -0.006 0.225 0.000 0.057 0.031 0.000 -0.050 -0.014 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 3.450 0.000 0.000 -1.417 0.000 0.000 0.038 0.003 0.000 0.000 0.000 -0.010 0.057 0.000 3.252 0.039 0.000 -1.259 -0.024 0.000 0.000 0.028 -0.014 -0.004 -0.031 0.031 0.000 0.039 3.290 0.000 -0.024 -1.286 0.000 0.000 -0.023 -0.011 -0.006 0.000 0.000 -1.417 0.000 0.000 1.397 0.000 0.000 -0.029 -0.003 0.000 0.000 0.000 0.010 -0.050 0.000 -1.259 -0.024 0.000 1.275 0.010 0.000 0.000 -0.023 0.016 0.003 0.032 -0.014 0.000 -0.024 -1.286 0.000 0.010 1.291 0.000 0.000 0.018 0.010 0.008 0.000 0.000 0.038 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000 -0.003 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.028 -0.023 0.000 -0.023 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.011 0.000 0.016 0.010 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.004 -0.006 0.000 0.003 0.008 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3003900 Edisp (eV): -12.76081 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.58643 1163.58643 1163.58643 Ewald -5538.18168 -8403.83212 -7202.22361 -0.00000 0.00000 388.70320 Hartree 5742.54590 3848.23004 4360.74158 -0.00002 0.00001 256.53780 E(xc) -2509.76675 -2514.30269 -2510.48107 0.00014 0.00003 1.31732 Local -8503.67199 -3955.30690 -5441.02357 0.00179 -0.00004 -620.38400 n-local -688.49374 -697.26449 -686.76226 -0.01437 -0.00010 -1.96561 augment 157.51374 170.88585 155.30749 -0.00177 0.00018 -0.66976 Kinetic 10189.63998 10403.19786 10174.32155 0.06266 0.00176 -24.44078 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87461 -15.06577 -13.77142 -0.00000 0.00000 0.40113 ------------------------------------------------------------------------------------- Total -0.70272 0.12822 -0.30487 0.00000 0.00000 -0.50071 in kB -0.75870 0.13843 -0.32916 0.00000 0.00000 -0.54059 external pressure = -0.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1483.97 direct lattice vectors reciprocal lattice vectors 19.790864498 0.000000000 -0.141494235 0.050562139 -0.062922758 0.004724175 9.895432249 7.946250578 -0.070747117 0.000000000 0.125845515 0.000000000 -0.882247063 0.000000000 9.442558436 0.000757660 0.000000000 0.105974292 length of vectors 19.791370296 12.691236457 9.483684395 0.080858649 0.125845515 0.105977000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 -.108E-05 0.488E+02 0.128E+03 0.427E-11 -.491E+02 0.733E+00 0.000E+00 0.277E+00 -.336E-02 -.144E-05 0.324E-02 0.128E+03 0.108E-05 -.488E+02 -.128E+03 -.371E-11 0.491E+02 -.733E+00 0.000E+00 -.277E+00 0.336E-02 0.144E-05 -.324E-02 -.133E+03 0.689E-05 0.620E+02 0.133E+03 -.387E-11 -.619E+02 0.346E+00 0.847E-21 -.101E+00 0.214E-02 0.101E-05 0.110E-02 0.133E+03 -.689E-05 -.620E+02 -.133E+03 0.570E-11 0.619E+02 -.346E+00 -.847E-21 0.101E+00 -.214E-02 -.101E-05 -.110E-02 -.364E+02 -.756E+02 -.631E+02 0.360E+02 0.750E+02 0.636E+02 0.360E+00 0.592E+00 -.385E+00 -.152E-02 0.183E-02 -.110E-02 0.364E+02 -.756E+02 0.631E+02 -.360E+02 0.750E+02 -.636E+02 -.360E+00 0.592E+00 0.385E+00 0.152E-02 0.183E-02 0.110E-02 0.364E+02 0.756E+02 0.631E+02 -.360E+02 -.750E+02 -.636E+02 -.360E+00 -.592E+00 0.385E+00 0.152E-02 -.183E-02 0.110E-02 -.364E+02 0.756E+02 -.631E+02 0.360E+02 -.750E+02 0.636E+02 0.360E+00 -.592E+00 -.385E+00 -.152E-02 -.183E-02 -.110E-02 -.649E-12 -.208E-13 -.220E-11 0.260E-12 -.116E-12 -.134E-11 0.000E+00 0.000E+00 0.000E+00 0.288E-12 0.128E-12 0.494E-13 0.711E-13 0.590E-13 -.256E-14 0.245E-12 0.124E-12 0.969E-13 0.126E-28 0.000E+00 0.202E-27 0.108E-12 0.713E-13 -.111E-12 -.812E-13 -.181E-13 -.398E-13 -.523E-12 -.120E-13 -.704E-12 -.505E-28 0.000E+00 0.000E+00 -.185E-12 0.167E-12 -.761E-13 -.513E-12 -.404E-12 0.184E-11 -.214E-12 0.239E-12 -.814E-13 -.631E-28 0.000E+00 0.000E+00 -.316E-12 -.102E-12 -.139E-12 -.185E+01 -.170E+00 0.107E+01 0.169E+01 0.239E+00 -.126E+01 0.173E+00 -.114E+00 0.132E+00 -.134E-03 0.980E-03 0.359E-03 0.185E+01 -.169E+00 -.107E+01 -.169E+01 0.239E+00 0.126E+01 -.173E+00 -.114E+00 -.132E+00 0.134E-03 0.980E-03 -.359E-03 0.185E+01 0.170E+00 -.107E+01 -.169E+01 -.239E+00 0.126E+01 -.173E+00 0.114E+00 -.132E+00 0.134E-03 -.980E-03 -.359E-03 -.185E+01 0.169E+00 0.107E+01 0.169E+01 -.239E+00 -.126E+01 0.173E+00 0.114E+00 0.132E+00 -.134E-03 -.980E-03 0.359E-03 -.493E+02 0.286E+01 -.320E+01 0.484E+02 -.438E+01 0.373E+01 0.113E+01 0.165E+01 -.555E+00 -.138E-02 0.184E-02 0.816E-03 0.493E+02 0.286E+01 0.320E+01 -.484E+02 -.438E+01 -.373E+01 -.113E+01 0.165E+01 0.555E+00 0.138E-02 0.184E-02 -.816E-03 0.493E+02 -.286E+01 0.320E+01 -.484E+02 0.438E+01 -.373E+01 -.113E+01 -.165E+01 0.555E+00 0.138E-02 -.184E-02 -.816E-03 -.493E+02 -.286E+01 -.320E+01 0.484E+02 0.438E+01 0.373E+01 0.113E+01 -.165E+01 -.555E+00 -.138E-02 -.184E-02 0.816E-03 0.554E+02 0.269E+01 0.994E+01 -.579E+02 -.110E+01 -.102E+02 0.237E+01 -.169E+01 0.346E+00 -.909E-03 0.164E-02 -.146E-03 -.554E+02 0.269E+01 -.994E+01 0.579E+02 -.110E+01 0.102E+02 -.237E+01 -.169E+01 -.346E+00 0.910E-03 0.164E-02 0.146E-03 -.554E+02 -.269E+01 -.994E+01 0.579E+02 0.110E+01 0.102E+02 -.237E+01 0.169E+01 -.346E+00 0.909E-03 -.164E-02 0.146E-03 0.554E+02 -.269E+01 0.994E+01 -.579E+02 0.110E+01 -.102E+02 0.237E+01 0.169E+01 0.346E+00 -.910E-03 -.164E-02 -.146E-03 0.772E+01 0.180E-05 -.460E+02 -.807E+01 -.263E-12 0.463E+02 0.331E+00 0.000E+00 -.253E+00 0.130E-02 0.105E-05 -.322E-02 -.772E+01 -.180E-05 0.460E+02 0.807E+01 0.671E-12 -.463E+02 -.331E+00 0.000E+00 0.253E+00 -.130E-02 -.105E-05 0.322E-02 0.327E+02 -.726E-06 0.648E+02 -.333E+02 -.528E-12 -.653E+02 0.585E+00 0.542E-19 0.553E+00 -.431E-03 0.123E-05 -.174E-02 -.327E+02 0.726E-06 -.648E+02 0.333E+02 0.941E-12 0.653E+02 -.585E+00 -.542E-19 -.553E+00 0.431E-03 -.123E-05 0.174E-02 0.174E+02 -.774E+02 0.299E+02 -.178E+02 0.775E+02 -.303E+02 0.371E+00 -.797E-01 0.329E+00 -.922E-03 0.330E-03 -.153E-02 -.174E+02 -.774E+02 -.299E+02 0.178E+02 0.775E+02 0.303E+02 -.371E+00 -.797E-01 -.329E+00 0.922E-03 0.331E-03 0.153E-02 -.174E+02 0.774E+02 -.299E+02 0.178E+02 -.775E+02 0.303E+02 -.371E+00 0.797E-01 -.329E+00 0.922E-03 -.330E-03 0.153E-02 0.174E+02 0.774E+02 0.299E+02 -.178E+02 -.775E+02 -.303E+02 0.371E+00 0.797E-01 0.329E+00 -.922E-03 -.331E-03 -.153E-02 0.204E+02 -.223E+03 0.963E+02 -.305E+02 0.259E+03 -.116E+03 0.102E+02 -.359E+02 0.193E+02 0.956E-03 0.266E-02 -.102E-02 -.204E+02 -.223E+03 -.963E+02 0.305E+02 0.259E+03 0.116E+03 -.102E+02 -.359E+02 -.193E+02 -.954E-03 0.266E-02 0.101E-02 -.204E+02 0.223E+03 -.963E+02 0.305E+02 -.259E+03 0.116E+03 -.102E+02 0.359E+02 -.193E+02 -.956E-03 -.266E-02 0.102E-02 0.204E+02 0.223E+03 0.963E+02 -.305E+02 -.259E+03 -.116E+03 0.102E+02 0.359E+02 0.193E+02 0.954E-03 -.266E-02 -.101E-02 0.919E+01 0.225E+03 0.110E+03 -.167E+02 -.262E+03 -.132E+03 0.746E+01 0.367E+02 0.220E+02 -.165E-03 0.222E-02 0.862E-03 -.919E+01 0.225E+03 -.110E+03 0.167E+02 -.262E+03 0.132E+03 -.746E+01 0.367E+02 -.220E+02 0.167E-03 0.222E-02 -.861E-03 -.919E+01 -.225E+03 -.110E+03 0.167E+02 0.262E+03 0.132E+03 -.746E+01 -.367E+02 -.220E+02 0.165E-03 -.222E-02 -.862E-03 0.919E+01 -.225E+03 0.110E+03 -.167E+02 0.262E+03 -.132E+03 0.746E+01 -.367E+02 0.220E+02 -.167E-03 -.222E-02 0.861E-03 0.413E+02 0.893E+01 -.228E+03 -.561E+02 -.101E+02 0.269E+03 0.148E+02 0.114E+01 -.411E+02 -.237E-03 0.341E-02 0.220E-03 -.413E+02 0.893E+01 0.228E+03 0.561E+02 -.101E+02 -.269E+03 -.148E+02 0.114E+01 0.411E+02 0.238E-03 0.341E-02 -.221E-03 -.413E+02 -.893E+01 0.228E+03 0.561E+02 0.101E+02 -.269E+03 -.148E+02 -.114E+01 0.411E+02 0.237E-03 -.341E-02 -.220E-03 0.413E+02 -.893E+01 -.228E+03 -.561E+02 0.101E+02 0.269E+03 0.148E+02 -.114E+01 -.411E+02 -.238E-03 -.341E-02 0.221E-03 -.932E+01 -.197E+03 0.107E+03 0.147E+01 0.232E+03 -.125E+03 0.782E+01 -.345E+02 0.178E+02 -.267E-02 0.138E-02 0.157E-02 0.932E+01 -.197E+03 -.107E+03 -.147E+01 0.232E+03 0.125E+03 -.782E+01 -.345E+02 -.178E+02 0.267E-02 0.139E-02 -.157E-02 0.932E+01 0.197E+03 -.107E+03 -.147E+01 -.232E+03 0.125E+03 -.782E+01 0.345E+02 -.178E+02 0.267E-02 -.138E-02 -.157E-02 -.932E+01 0.197E+03 0.107E+03 0.147E+01 -.232E+03 -.125E+03 0.782E+01 0.345E+02 0.178E+02 -.267E-02 -.139E-02 0.157E-02 0.105E+02 0.195E+03 0.107E+03 -.216E+02 -.227E+03 -.124E+03 0.113E+02 0.314E+02 0.170E+02 0.112E-02 0.148E-02 0.100E-03 -.105E+02 0.195E+03 -.107E+03 0.216E+02 -.227E+03 0.124E+03 -.113E+02 0.314E+02 -.170E+02 -.112E-02 0.148E-02 -.101E-03 -.105E+02 -.195E+03 -.107E+03 0.216E+02 0.227E+03 0.124E+03 -.113E+02 -.314E+02 -.170E+02 -.112E-02 -.148E-02 -.100E-03 0.105E+02 -.195E+03 0.107E+03 -.216E+02 0.227E+03 -.124E+03 0.113E+02 -.314E+02 0.170E+02 0.112E-02 -.148E-02 0.101E-03 0.231E+02 -.377E+01 -.223E+03 -.360E+02 0.427E+01 0.263E+03 0.130E+02 -.466E+00 -.396E+02 0.834E-03 0.183E-02 0.539E-03 -.231E+02 -.377E+01 0.223E+03 0.360E+02 0.427E+01 -.263E+03 -.130E+02 -.466E+00 0.396E+02 -.832E-03 0.183E-02 -.538E-03 -.231E+02 0.377E+01 0.223E+03 0.360E+02 -.427E+01 -.263E+03 -.130E+02 0.466E+00 0.396E+02 -.834E-03 -.183E-02 -.539E-03 0.231E+02 0.377E+01 -.223E+03 -.360E+02 -.427E+01 0.263E+03 0.130E+02 0.466E+00 -.396E+02 0.832E-03 -.183E-02 0.538E-03 -.244E+03 -.467E+02 -.172E+02 0.284E+03 0.531E+02 0.222E+02 -.402E+02 -.650E+01 -.504E+01 -.158E-02 0.524E-03 0.122E-02 0.244E+03 -.467E+02 0.172E+02 -.284E+03 0.531E+02 -.222E+02 0.402E+02 -.650E+01 0.504E+01 0.158E-02 0.525E-03 -.122E-02 0.244E+03 0.467E+02 0.172E+02 -.284E+03 -.531E+02 -.222E+02 0.402E+02 0.650E+01 0.504E+01 0.158E-02 -.524E-03 -.122E-02 -.244E+03 0.467E+02 -.172E+02 0.284E+03 -.531E+02 0.222E+02 -.402E+02 0.650E+01 -.504E+01 -.158E-02 -.525E-03 0.122E-02 -.275E+03 0.232E+02 -.581E+00 0.322E+03 -.255E+02 0.112E+01 -.472E+02 0.232E+01 -.565E+00 -.106E-03 0.765E-03 0.518E-03 0.275E+03 0.232E+02 0.581E+00 -.322E+03 -.255E+02 -.112E+01 0.472E+02 0.232E+01 0.565E+00 0.106E-03 0.764E-03 -.518E-03 0.275E+03 -.232E+02 0.581E+00 -.322E+03 0.255E+02 -.112E+01 0.472E+02 -.232E+01 0.565E+00 0.106E-03 -.765E-03 -.518E-03 -.275E+03 -.232E+02 -.581E+00 0.322E+03 0.255E+02 0.112E+01 -.472E+02 -.232E+01 -.565E+00 -.106E-03 -.764E-03 0.518E-03 -.131E+02 0.149E-04 -.114E+03 -.766E+00 -.188E-11 0.816E+02 0.136E+02 0.271E-19 0.321E+02 0.186E-02 0.263E-06 0.496E-03 0.131E+02 -.149E-04 0.114E+03 0.766E+00 0.227E-11 -.816E+02 -.136E+02 -.271E-19 -.321E+02 -.186E-02 -.263E-06 -.496E-03 0.114E+00 0.428E-05 -.993E+02 -.393E+01 -.404E-11 0.660E+02 0.394E+01 0.000E+00 0.333E+02 0.106E-02 0.871E-07 -.236E-03 -.114E+00 -.428E-05 0.993E+02 0.393E+01 0.307E-11 -.660E+02 -.394E+01 0.000E+00 -.333E+02 -.106E-02 -.871E-07 0.236E-03 0.233E+02 0.515E+02 -.282E+01 -.273E+02 -.189E+02 -.515E+01 0.409E+01 -.325E+02 0.809E+01 0.178E-03 0.198E-02 -.474E-03 -.233E+02 0.515E+02 0.282E+01 0.273E+02 -.189E+02 0.515E+01 -.409E+01 -.325E+02 -.809E+01 -.178E-03 0.198E-02 0.473E-03 -.233E+02 -.515E+02 0.282E+01 0.273E+02 0.189E+02 0.515E+01 -.409E+01 0.325E+02 -.809E+01 -.178E-03 -.198E-02 0.474E-03 0.233E+02 -.515E+02 -.282E+01 -.273E+02 0.189E+02 -.515E+01 0.409E+01 0.325E+02 0.809E+01 0.178E-03 -.198E-02 -.473E-03 0.206E+02 -.112E+03 0.129E+03 -.585E+02 0.107E+03 -.142E+03 0.380E+02 0.467E+01 0.136E+02 -.197E-02 0.267E-02 0.161E-02 -.206E+02 -.112E+03 -.129E+03 0.585E+02 0.107E+03 0.142E+03 -.380E+02 0.467E+01 -.136E+02 0.197E-02 0.267E-02 -.161E-02 -.206E+02 0.112E+03 -.129E+03 0.585E+02 -.107E+03 0.142E+03 -.380E+02 -.467E+01 -.136E+02 0.197E-02 -.267E-02 -.161E-02 0.206E+02 0.112E+03 0.129E+03 -.585E+02 -.107E+03 -.142E+03 0.380E+02 -.467E+01 0.136E+02 -.197E-02 -.267E-02 0.161E-02 0.234E+02 0.100E+03 0.106E+03 -.594E+02 -.871E+02 -.107E+03 0.361E+02 -.132E+02 0.606E+00 0.565E-03 0.227E-02 -.324E-03 -.234E+02 0.100E+03 -.106E+03 0.594E+02 -.871E+02 0.107E+03 -.361E+02 -.132E+02 -.606E+00 -.563E-03 0.227E-02 0.324E-03 -.234E+02 -.100E+03 -.106E+03 0.594E+02 0.871E+02 0.107E+03 -.361E+02 0.132E+02 -.606E+00 -.565E-03 -.227E-02 0.324E-03 0.234E+02 -.100E+03 0.106E+03 -.594E+02 0.871E+02 -.107E+03 0.361E+02 0.132E+02 0.606E+00 0.563E-03 -.227E-02 -.324E-03 -.209E+02 0.305E+02 -.264E+02 0.430E+02 -.876E+01 0.390E+02 -.221E+02 -.217E+02 -.126E+02 0.669E-03 0.614E-03 0.356E-03 0.209E+02 0.305E+02 0.264E+02 -.430E+02 -.876E+01 -.390E+02 0.221E+02 -.217E+02 0.126E+02 -.669E-03 0.613E-03 -.356E-03 0.209E+02 -.305E+02 0.264E+02 -.430E+02 0.876E+01 -.390E+02 0.221E+02 0.217E+02 0.126E+02 -.669E-03 -.614E-03 -.356E-03 -.209E+02 -.305E+02 -.264E+02 0.430E+02 0.876E+01 0.390E+02 -.221E+02 0.217E+02 -.126E+02 0.669E-03 -.613E-03 0.356E-03 0.321E+02 0.749E-05 -.519E+02 -.603E+02 -.108E-11 0.292E+02 0.282E+02 0.000E+00 0.226E+02 -.365E-02 -.508E-06 -.228E-02 -.321E+02 -.749E-05 0.519E+02 0.603E+02 0.103E-11 -.292E+02 -.282E+02 0.000E+00 -.226E+02 0.365E-02 0.508E-06 0.228E-02 -.731E+02 0.323E-05 -.346E+02 0.810E+02 -.594E-12 0.361E+02 -.790E+01 0.847E-21 -.141E+01 0.417E-03 0.936E-07 0.568E-04 0.731E+02 -.323E-05 0.346E+02 -.810E+02 0.663E-12 -.361E+02 0.790E+01 -.847E-21 0.141E+01 -.417E-03 -.936E-07 -.568E-04 0.315E+02 0.183E-05 -.914E+02 -.354E+02 -.152E-12 0.989E+02 0.403E+01 0.339E-20 -.741E+01 0.209E-03 0.324E-07 0.413E-04 -.315E+02 -.183E-05 0.914E+02 0.354E+02 0.226E-12 -.989E+02 -.403E+01 -.339E-20 0.741E+01 -.209E-03 -.324E-07 -.413E-04 -.525E+02 -.240E-05 -.377E+02 0.591E+02 -.400E-12 0.406E+02 -.664E+01 0.000E+00 -.291E+01 -.108E-03 -.329E-07 -.699E-04 0.525E+02 0.240E-05 0.377E+02 -.591E+02 0.233E-12 -.406E+02 0.664E+01 0.000E+00 0.291E+01 0.108E-03 0.329E-07 0.699E-04 0.480E+02 0.938E-06 -.872E+02 -.533E+02 -.824E-12 0.939E+02 0.521E+01 0.000E+00 -.668E+01 0.458E-03 0.217E-07 -.295E-03 -.480E+02 -.938E-06 0.872E+02 0.533E+02 0.675E-12 -.939E+02 -.521E+01 0.000E+00 0.668E+01 -.458E-03 -.217E-07 0.295E-03 -.337E+02 0.299E+02 -.473E+02 0.378E+02 -.320E+02 0.523E+02 -.418E+01 0.214E+01 -.504E+01 0.186E-03 0.229E-03 0.518E-04 0.337E+02 0.299E+02 0.473E+02 -.378E+02 -.320E+02 -.523E+02 0.418E+01 0.214E+01 0.504E+01 -.186E-03 0.228E-03 -.518E-04 0.337E+02 -.299E+02 0.473E+02 -.378E+02 0.320E+02 -.523E+02 0.418E+01 -.214E+01 0.504E+01 -.186E-03 -.229E-03 -.518E-04 -.337E+02 -.299E+02 -.473E+02 0.378E+02 0.320E+02 0.523E+02 -.418E+01 -.214E+01 -.504E+01 0.186E-03 -.228E-03 0.518E-04 0.419E+02 0.634E+02 0.228E+02 -.462E+02 -.694E+02 -.250E+02 0.433E+01 0.592E+01 0.229E+01 0.982E-05 0.386E-03 -.144E-03 -.419E+02 0.634E+02 -.228E+02 0.462E+02 -.694E+02 0.250E+02 -.433E+01 0.592E+01 -.229E+01 -.978E-05 0.385E-03 0.144E-03 -.419E+02 -.634E+02 -.228E+02 0.462E+02 0.694E+02 0.250E+02 -.433E+01 -.592E+01 -.229E+01 -.982E-05 -.386E-03 0.144E-03 0.419E+02 -.634E+02 0.228E+02 -.462E+02 0.694E+02 -.250E+02 0.433E+01 -.592E+01 0.229E+01 0.978E-05 -.385E-03 -.144E-03 -.600E+02 -.154E+02 0.502E+02 0.666E+02 0.145E+02 -.546E+02 -.662E+01 0.949E+00 0.441E+01 -.101E-03 0.323E-03 -.617E-04 0.600E+02 -.154E+02 -.502E+02 -.666E+02 0.145E+02 0.546E+02 0.662E+01 0.949E+00 -.441E+01 0.101E-03 0.323E-03 0.618E-04 0.600E+02 0.154E+02 -.502E+02 -.666E+02 -.145E+02 0.546E+02 0.662E+01 -.949E+00 -.441E+01 0.101E-03 -.323E-03 0.617E-04 -.600E+02 0.154E+02 0.502E+02 0.666E+02 -.145E+02 -.546E+02 -.662E+01 -.949E+00 0.441E+01 -.101E-03 -.323E-03 -.618E-04 -.292E+02 -.467E+02 -.249E+02 0.314E+02 0.502E+02 0.313E+02 -.229E+01 -.358E+01 -.656E+01 -.511E-03 0.279E-03 0.194E-03 0.292E+02 -.467E+02 0.249E+02 -.314E+02 0.502E+02 -.313E+02 0.229E+01 -.358E+01 0.656E+01 0.511E-03 0.279E-03 -.194E-03 0.292E+02 0.467E+02 0.249E+02 -.314E+02 -.502E+02 -.313E+02 0.229E+01 0.358E+01 0.656E+01 0.511E-03 -.279E-03 -.194E-03 -.292E+02 0.467E+02 -.249E+02 0.314E+02 -.502E+02 0.313E+02 -.229E+01 0.358E+01 -.656E+01 -.511E-03 -.279E-03 0.194E-03 -.479E+02 0.287E+02 0.670E+02 0.532E+02 -.295E+02 -.737E+02 -.514E+01 0.696E+00 0.664E+01 0.156E-03 0.423E-03 -.992E-04 0.479E+02 0.287E+02 -.670E+02 -.532E+02 -.295E+02 0.737E+02 0.514E+01 0.696E+00 -.664E+01 -.156E-03 0.423E-03 0.993E-04 0.479E+02 -.287E+02 -.670E+02 -.532E+02 0.295E+02 0.737E+02 0.514E+01 -.696E+00 -.664E+01 -.156E-03 -.423E-03 0.992E-04 -.479E+02 -.287E+02 0.670E+02 0.532E+02 0.295E+02 -.737E+02 -.514E+01 -.696E+00 0.664E+01 0.156E-03 -.423E-03 -.993E-04 -.334E+02 0.495E+02 -.217E+02 0.363E+02 -.534E+02 0.278E+02 -.300E+01 0.389E+01 -.611E+01 0.719E-04 0.334E-03 -.805E-04 0.334E+02 0.495E+02 0.217E+02 -.363E+02 -.534E+02 -.278E+02 0.300E+01 0.389E+01 0.611E+01 -.716E-04 0.334E-03 0.804E-04 0.334E+02 -.495E+02 0.217E+02 -.363E+02 0.534E+02 -.278E+02 0.300E+01 -.389E+01 0.611E+01 -.719E-04 -.334E-03 0.805E-04 -.334E+02 -.495E+02 -.217E+02 0.363E+02 0.534E+02 0.278E+02 -.300E+01 -.389E+01 -.611E+01 0.716E-04 -.334E-03 -.804E-04 -.148E+01 0.803E+02 -.149E+01 0.203E+01 -.880E+02 0.778E+00 -.568E+00 0.769E+01 0.723E+00 0.207E-03 0.753E-04 -.702E-04 0.148E+01 0.803E+02 0.149E+01 -.203E+01 -.880E+02 -.778E+00 0.568E+00 0.769E+01 -.723E+00 -.207E-03 0.751E-04 0.703E-04 0.148E+01 -.803E+02 0.149E+01 -.203E+01 0.880E+02 -.778E+00 0.568E+00 -.769E+01 -.723E+00 -.207E-03 -.753E-04 0.702E-04 -.148E+01 -.803E+02 -.149E+01 0.203E+01 0.880E+02 0.778E+00 -.568E+00 -.769E+01 0.723E+00 0.207E-03 -.751E-04 -.703E-04 0.452E+02 -.131E+02 0.207E+02 -.519E+02 0.149E+02 -.243E+02 0.674E+01 -.195E+01 0.361E+01 0.906E-04 0.172E-03 0.180E-03 -.452E+02 -.131E+02 -.207E+02 0.519E+02 0.149E+02 0.243E+02 -.674E+01 -.195E+01 -.361E+01 -.905E-04 0.172E-03 -.180E-03 -.452E+02 0.131E+02 -.207E+02 0.519E+02 -.149E+02 0.243E+02 -.674E+01 0.195E+01 -.361E+01 -.906E-04 -.172E-03 -.180E-03 0.452E+02 0.131E+02 0.207E+02 -.519E+02 -.149E+02 -.243E+02 0.674E+01 0.195E+01 0.361E+01 0.905E-04 -.172E-03 0.180E-03 -.594E+02 0.242E-05 0.149E+02 0.665E+02 -.903E-13 -.173E+02 -.704E+01 0.000E+00 0.243E+01 -.706E-03 -.904E-07 -.640E-04 0.594E+02 -.242E-05 -.149E+02 -.665E+02 0.881E-13 0.173E+02 0.704E+01 0.000E+00 -.243E+01 0.706E-03 0.904E-07 0.640E-04 0.121E+02 0.539E-06 -.793E+02 -.124E+02 -.436E-13 0.876E+02 0.363E+00 0.000E+00 -.817E+01 -.396E-03 -.108E-06 -.657E-03 -.121E+02 -.539E-06 0.793E+02 0.124E+02 0.832E-12 -.876E+02 -.363E+00 0.000E+00 0.817E+01 0.396E-03 0.108E-06 0.657E-03 ----------------------------------------------------------------------------------------------- -.205E-09 -.662E-10 -.227E-09 0.547E-12 0.458E-13 -.213E-12 0.372E-13 0.622E-14 -.355E-14 0.139E-11 0.224E-11 -.416E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43782 0.00000 3.93796 0.008538 -0.000000 -0.025753 5.47079 0.00000 5.36310 -0.008538 -0.000000 0.025753 2.92314 0.00000 8.64855 -0.008885 -0.000000 0.018938 15.98548 0.00000 0.65251 0.008885 -0.000000 -0.018938 22.92131 4.92198 7.78388 -0.007026 0.001330 -0.001238 15.77817 4.92198 1.37569 0.007026 0.001330 0.001238 5.88274 3.02427 1.44644 0.007026 -0.001330 0.001238 13.02588 3.02427 7.85462 -0.007026 -0.001330 -0.001238 9.45431 0.00000 4.65053 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.50659 3.97313 4.68591 -0.000000 -0.000000 0.000000 14.40202 3.97313 4.61516 -0.000000 -0.000000 0.000000 19.61151 4.01206 2.20153 0.014256 -0.058957 -0.057148 19.08797 4.01206 6.95804 -0.014256 -0.058957 0.057148 9.19254 3.93420 7.02879 -0.014256 0.058957 0.057148 9.71608 3.93420 2.27227 0.014256 0.058957 -0.057148 21.24551 5.25040 4.72047 0.246661 0.117619 -0.010115 17.45397 5.25040 4.43910 -0.246661 0.117619 0.010115 7.55854 2.69585 4.50985 -0.246661 -0.117619 0.010115 11.35008 2.69585 4.79121 0.246661 -0.117619 -0.010115 16.98594 2.73715 9.23406 -0.022908 -0.112668 0.026120 21.71354 2.73715 -0.07449 0.022908 -0.112668 -0.026120 11.81811 5.20910 -0.00374 0.022908 0.112668 -0.026120 7.09051 5.20910 9.30480 -0.022908 0.112668 0.026120 3.94586 0.00000 2.46514 -0.015025 -0.000000 -0.023770 14.96276 0.00000 6.83592 0.015025 -0.000000 0.023770 2.15458 0.00000 5.53617 0.021008 -0.000000 0.039032 16.75404 0.00000 3.76489 -0.021008 -0.000000 -0.039032 23.34556 6.16530 1.16309 -0.013345 -0.007316 -0.012237 15.35392 6.16530 7.99648 0.013345 -0.007316 0.012237 5.45849 1.78095 8.06722 0.013345 0.007316 0.012237 13.45013 1.78095 1.23384 -0.013345 0.007316 -0.012237 20.36464 3.87550 8.53379 0.040899 0.051656 -0.034598 18.33484 3.87550 0.62578 -0.040899 0.051656 0.034598 8.43941 4.07075 0.69653 -0.040899 -0.051656 0.034598 10.46921 4.07075 8.60454 0.040899 -0.051656 -0.034598 20.86490 4.12884 3.83465 -0.063178 0.009875 -0.024151 17.83458 4.12884 5.32492 0.063178 0.009875 0.024151 7.93915 3.81741 5.39567 0.063178 -0.009875 0.024151 10.96947 3.81741 3.90540 -0.063178 -0.009875 -0.024151 20.64023 5.08167 6.05255 -0.043652 0.014393 0.037373 18.05926 5.08167 3.10702 0.043652 0.014393 -0.037373 8.16382 2.86458 3.17777 0.043652 -0.014393 -0.037373 10.74479 2.86458 6.12330 -0.043652 -0.014393 0.037373 20.82209 6.55479 4.10602 -0.097535 -0.086103 -0.021684 17.87739 6.55479 5.05355 0.097535 -0.086103 0.021684 7.98196 1.39146 5.12430 0.097535 0.086103 0.021684 10.92666 1.39146 4.17677 -0.097535 0.086103 -0.021684 20.29437 1.45763 8.75929 0.053394 -0.016916 0.057900 18.40511 1.45763 0.40028 -0.053394 -0.016916 -0.057900 8.50967 6.48862 0.47103 -0.053394 0.016916 -0.057900 10.39894 6.48862 8.83003 0.053394 0.016916 0.057900 21.18446 2.91084 1.30482 -0.023079 0.031073 0.105617 17.51502 2.91084 7.85475 0.023079 0.031073 -0.105617 7.61959 5.03541 7.92550 0.023079 -0.031073 -0.105617 11.28903 5.03541 1.37556 -0.023079 -0.031073 0.105617 22.73070 5.32544 4.85764 0.013845 -0.055136 -0.010148 15.96878 5.32544 4.30193 -0.013845 -0.055136 0.010148 6.07335 2.62081 4.37267 -0.013845 0.055136 0.010148 12.83527 2.62081 4.92839 0.013845 0.055136 -0.010148 3.39292 2.66531 0.07076 -0.098169 0.016649 0.006407 15.51570 2.66531 9.23030 0.098169 0.016649 -0.006407 25.41113 5.28094 9.15956 0.098169 -0.016649 -0.006407 13.28835 5.28094 0.00001 -0.098169 -0.016649 0.006407 0.81809 0.00000 1.90646 -0.242557 -0.000000 -0.027275 18.09053 0.00000 7.39460 0.242557 -0.000000 0.027275 9.97426 0.00000 6.61442 0.124846 -0.000000 -0.033335 8.93435 0.00000 2.68665 -0.124846 -0.000000 0.033335 3.57170 2.69492 6.00791 0.086217 0.029854 0.098630 15.33691 2.69492 3.29315 -0.086217 0.029854 -0.098630 25.23235 5.25133 3.22241 -0.086217 -0.029854 -0.098630 13.46713 5.25133 5.93716 0.086217 -0.029854 0.098630 20.34282 5.80485 1.43289 0.046951 0.030415 0.171160 18.35666 5.80485 7.72668 -0.046951 0.030415 -0.171160 8.46123 2.14140 7.79743 -0.046951 -0.030415 -0.171160 10.44739 2.14140 1.50364 0.046951 -0.030415 0.171160 19.73008 2.19856 6.16950 0.002709 -0.042374 0.096921 18.96940 2.19856 2.99007 -0.002709 -0.042374 -0.096921 9.07397 5.74769 3.06081 -0.002709 0.042374 -0.096921 9.83465 5.74769 6.24025 0.002709 0.042374 0.096921 3.61126 3.00380 3.11814 -0.089441 0.007260 -0.038465 15.29736 3.00380 6.18293 0.089441 0.007260 0.038465 25.19279 4.94245 6.11218 0.089441 -0.007260 0.038465 13.50669 4.94245 3.04739 -0.089441 -0.007260 -0.038465 12.19545 0.00000 7.94653 0.024743 -0.000000 -0.110440 6.71317 0.00000 1.35453 -0.024743 -0.000000 0.110440 1.78197 0.00000 2.09443 0.060899 -0.000000 0.035456 17.12664 0.00000 7.20663 -0.060899 -0.000000 -0.035456 0.36495 0.00000 2.76746 0.079069 -0.000000 0.000378 18.54367 0.00000 6.53360 -0.079069 -0.000000 -0.000378 10.88580 0.00000 7.02981 -0.045763 -0.000000 -0.041164 8.02282 0.00000 2.27125 0.045763 -0.000000 0.041164 9.38065 0.00000 7.38169 -0.095813 -0.000000 0.019116 9.52797 0.00000 1.91937 0.095813 -0.000000 -0.019116 4.17967 2.35655 6.74000 -0.066081 0.074252 -0.055897 14.72894 2.35655 2.56106 0.066081 0.074252 0.055897 24.62438 5.58970 2.49032 0.066081 -0.074252 0.055897 14.07511 5.58970 6.66925 -0.066081 -0.074252 -0.055897 3.02761 1.91817 5.72259 -0.012524 -0.071983 0.011762 15.88100 1.91817 3.57847 0.012524 -0.071983 -0.011762 25.77643 6.02808 3.50773 0.012524 0.071983 -0.011762 12.92305 6.02808 5.65184 -0.012524 0.071983 0.011762 21.16943 5.69069 0.90856 -0.030491 0.013098 0.036934 17.53006 5.69069 8.25101 0.030491 0.013098 -0.036934 7.63462 2.25557 8.32176 0.030491 -0.013098 -0.036934 11.27399 2.25557 0.97930 -0.030491 -0.013098 0.036934 20.65298 6.25497 2.25954 -0.069119 -0.081298 -0.102452 18.04650 6.25497 6.90003 0.069119 -0.081298 0.102452 8.15107 1.69128 6.97078 0.069119 0.081298 0.102452 10.75755 1.69128 2.33029 -0.069119 0.081298 -0.102452 20.34108 2.11452 5.41635 0.076485 0.028136 -0.065256 18.35841 2.11452 3.74322 -0.076485 0.028136 0.065256 8.46297 5.83173 3.81396 -0.076485 -0.028136 0.065256 10.44564 5.83173 5.48710 0.076485 -0.028136 -0.065256 20.13167 1.70531 6.92855 -0.086681 0.027351 -0.082047 18.56781 1.70531 2.23102 0.086681 0.027351 0.082047 8.67238 6.24094 2.30177 0.086681 -0.027351 0.082047 10.23624 6.24094 6.99929 -0.086681 -0.027351 -0.082047 3.67611 2.02137 3.02054 0.003052 0.002168 0.020299 15.23251 2.02137 6.28052 -0.003052 0.002168 -0.020299 25.12794 5.92488 6.20977 -0.003052 -0.002168 -0.020299 13.57154 5.92488 2.94980 0.003052 -0.002168 0.020299 22.55440 3.23499 2.52122 0.096553 -0.051872 0.050926 16.14508 3.23499 6.63835 -0.096553 -0.051872 -0.050926 6.24965 4.71126 6.70909 -0.096553 0.051872 -0.050926 12.65897 4.71126 2.59197 0.096553 0.051872 0.050926 13.14304 0.00000 7.64885 0.005212 -0.000000 0.021129 5.76558 0.00000 1.65221 -0.005212 -0.000000 -0.021129 12.17644 0.00000 8.92590 0.028580 -0.000000 0.088738 6.73217 0.00000 0.37516 -0.028580 -0.000000 -0.088738 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0659785148 eV energy without entropy= -689.0659785148 energy(sigma->0) = -689.06597851 d Force =-0.1481660E-02[-0.136E-01, 0.106E-01] d Energy =-0.1246782E-02-0.235E-03 d Force = 0.1286353E+02[ 0.129E+02, 0.128E+02] d Ewald = 0.1169931E+02 0.116E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1414115E-01 (-0.9546037E+00) number of electron 560.0000037 magnetization augmentation part 35.1145605 magnetization free energy = -0.676291024888E+03 energy without entropy= -0.676291024888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1945289E-01 (-0.2266726E-01) number of electron 560.0000037 magnetization augmentation part 35.1147267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8875 0.8875 free energy = -0.676310477776E+03 energy without entropy= -0.676310477776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.9063409E-03 (-0.4335632E-03) number of electron 560.0000037 magnetization augmentation part 35.1136879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 1.1400 1.4129 free energy = -0.676309571435E+03 energy without entropy= -0.676309571435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1816484E-03 (-0.2618322E-03) number of electron 560.0000037 magnetization augmentation part 35.1132324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 2.1011 0.9809 0.9809 free energy = -0.676309389787E+03 energy without entropy= -0.676309389787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2074522E-04 (-0.3863659E-04) number of electron 560.0000037 magnetization augmentation part 35.1130455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 2.4360 1.0653 1.0653 0.8394 free energy = -0.676309410532E+03 energy without entropy= -0.676309410532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1247579E-04 (-0.1137963E-04) number of electron 560.0000037 magnetization augmentation part 35.1128311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 2.4613 1.1302 1.1302 0.9927 0.9927 free energy = -0.676309423008E+03 energy without entropy= -0.676309423008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3160400E-05 (-0.9585409E-06) number of electron 560.0000037 magnetization augmentation part 35.1128311 magnetization free energy = -0.676309419848E+03 energy without entropy= -0.676309419848E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2417 2 -35.2417 3 -34.9536 4 -34.9536 5 -34.8144 6 -34.8144 7 -34.8144 8 -34.8144 9 -38.8278 10 -38.9829 11 -38.8080 12 -38.8080 13 -38.8423 14 -38.8423 15 -38.8423 16 -38.8423 17 -94.9753 18 -94.9753 19 -94.9753 20 -94.9753 21 -94.7237 22 -94.7237 23 -94.7237 24 -94.7237 25 -93.7305 26 -93.7305 27 -93.1857 28 -93.1857 29 -93.0426 30 -93.0426 31 -93.0426 32 -93.0426 33 -74.3105 34 -74.3105 35 -74.3105 36 -74.3105 37 -74.5110 38 -74.5110 39 -74.5110 40 -74.5110 41 -74.4803 42 -74.4803 43 -74.4803 44 -74.4803 45 -74.6371 46 -74.6371 47 -74.6371 48 -74.6371 49 -74.4760 50 -74.4760 51 -74.4760 52 -74.4760 53 -74.3751 54 -74.3751 55 -74.3751 56 -74.3751 57 -74.5393 58 -74.5393 59 -74.5393 60 -74.5393 61 -74.0596 62 -74.0596 63 -74.0596 64 -74.0596 65 -74.9402 66 -74.9402 67 -74.5622 68 -74.5622 69 -74.8877 70 -74.8877 71 -74.8877 72 -74.8877 73 -74.8200 74 -74.8200 75 -74.8200 76 -74.8200 77 -75.0859 78 -75.0858 79 -75.0859 80 -75.0858 81 -74.9428 82 -74.9428 83 -74.9428 84 -74.9428 85 -74.8530 86 -74.8530 87 -38.4689 88 -38.4689 89 -38.8173 90 -38.8173 91 -37.7122 92 -37.7122 93 -38.6722 94 -38.6722 95 -38.0020 96 -38.0020 97 -38.0020 98 -38.0020 99 -38.3631 100 -38.3631 101 -38.3631 102 -38.3631 103 -38.2766 104 -38.2765 105 -38.2766 106 -38.2765 107 -38.3917 108 -38.3917 109 -38.3917 110 -38.3917 111 -38.8454 112 -38.8454 113 -38.8454 114 -38.8454 115 -38.4940 116 -38.4940 117 -38.4940 118 -38.4940 119 -38.4463 120 -38.4463 121 -38.4463 122 -38.4463 123 -38.2539 124 -38.2540 125 -38.2539 126 -38.2540 127 -38.3661 128 -38.3661 129 -38.5022 130 -38.5022 E-fermi : -0.0115 XC(G=0): -8.6857 alpha+bet : -7.9392 Fermi energy: -0.0114851175 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9668 2.00000 2 -27.9668 2.00000 3 -27.6929 2.00000 4 -27.6928 2.00000 5 -27.5512 2.00000 6 -27.5511 2.00000 7 -27.5443 2.00000 8 -27.5442 2.00000 9 -23.4408 2.00000 10 -23.4305 2.00000 11 -23.3767 2.00000 12 -23.3725 2.00000 13 -23.1616 2.00000 14 -23.1564 2.00000 15 -23.0976 2.00000 16 -23.0931 2.00000 17 -19.8649 2.00000 18 -19.8276 2.00000 19 -19.8134 2.00000 20 -19.7776 2.00000 21 -19.7411 2.00000 22 -19.7125 2.00000 23 -19.7096 2.00000 24 -19.7086 2.00000 25 -19.6313 2.00000 26 -19.6270 2.00000 27 -19.6010 2.00000 28 -19.5820 2.00000 29 -19.5807 2.00000 30 -19.5804 2.00000 31 -19.5576 2.00000 32 -19.5558 2.00000 33 -19.4906 2.00000 34 -19.4879 2.00000 35 -19.4531 2.00000 36 -19.4455 2.00000 37 -19.2819 2.00000 38 -19.2340 2.00000 39 -19.2095 2.00000 40 -19.2082 2.00000 41 -19.1983 2.00000 42 -19.1872 2.00000 43 -19.1846 2.00000 44 -19.1728 2.00000 45 -19.1492 2.00000 46 -19.1156 2.00000 47 -19.0798 2.00000 48 -19.0595 2.00000 49 -19.0434 2.00000 50 -19.0163 2.00000 51 -18.9960 2.00000 52 -18.9691 2.00000 53 -18.9674 2.00000 54 -18.9632 2.00000 55 -18.9112 2.00000 56 -18.9040 2.00000 57 -18.9026 2.00000 58 -18.8992 2.00000 59 -18.8508 2.00000 60 -18.8252 2.00000 61 -18.7884 2.00000 62 -18.7598 2.00000 63 -13.4042 2.00000 64 -13.4026 2.00000 65 -12.8272 2.00000 66 -12.8208 2.00000 67 -12.7621 2.00000 68 -12.7586 2.00000 69 -12.6762 2.00000 70 -12.6726 2.00000 71 -11.4863 2.00000 72 -11.4861 2.00000 73 -11.4744 2.00000 74 -11.4723 2.00000 75 -11.4389 2.00000 76 -11.4388 2.00000 77 -11.2273 2.00000 78 -11.2258 2.00000 79 -11.1987 2.00000 80 -11.1940 2.00000 81 -11.1856 2.00000 82 -11.1855 2.00000 83 -11.1371 2.00000 84 -11.1279 2.00000 85 -11.1041 2.00000 86 -11.0974 2.00000 87 -11.0720 2.00000 88 -11.0685 2.00000 89 -11.0489 2.00000 90 -11.0432 2.00000 91 -11.0430 2.00000 92 -11.0393 2.00000 93 -11.0273 2.00000 94 -11.0262 2.00000 95 -9.4456 2.00000 96 -9.2718 2.00000 97 -9.2551 2.00000 98 -9.0992 2.00000 99 -9.0685 2.00000 100 -8.8603 2.00000 101 -8.8450 2.00000 102 -8.6909 2.00000 103 -7.9506 2.00000 104 -7.7851 2.00000 105 -7.7729 2.00000 106 -7.6644 2.00000 107 -7.6398 2.00000 108 -7.6247 2.00000 109 -7.5993 2.00000 110 -7.5840 2.00000 111 -7.5425 2.00000 112 -7.4884 2.00000 113 -7.4781 2.00000 114 -7.4524 2.00000 115 -7.3941 2.00000 116 -7.3927 2.00000 117 -7.3848 2.00000 118 -7.3423 2.00000 119 -7.3151 2.00000 120 -7.2958 2.00000 121 -7.2878 2.00000 122 -7.2493 2.00000 123 -7.1784 2.00000 124 -7.0503 2.00000 125 -7.0219 2.00000 126 -6.9593 2.00000 127 -6.9503 2.00000 128 -6.8590 2.00000 129 -6.7706 2.00000 130 -6.7647 2.00000 131 -6.6474 2.00000 132 -6.6426 2.00000 133 -6.6365 2.00000 134 -6.5779 2.00000 135 -6.5694 2.00000 136 -6.4695 2.00000 137 -6.3817 2.00000 138 -6.3753 2.00000 139 -6.3288 2.00000 140 -6.2387 2.00000 141 -6.2333 2.00000 142 -6.2150 2.00000 143 -6.0850 2.00000 144 -6.0766 2.00000 145 -5.9706 2.00000 146 -5.9630 2.00000 147 -5.7698 2.00000 148 -5.7305 2.00000 149 -5.3098 2.00000 150 -5.2675 2.00000 151 -5.1220 2.00000 152 -5.0929 2.00000 153 -4.9001 2.00000 154 -4.8562 2.00000 155 -4.8359 2.00000 156 -4.7874 2.00000 157 -4.7332 2.00000 158 -4.6250 2.00000 159 -4.5153 2.00000 160 -4.5147 2.00000 161 -4.5134 2.00000 162 -4.4363 2.00000 163 -4.3876 2.00000 164 -4.3360 2.00000 165 -4.3274 2.00000 166 -4.2735 2.00000 167 -4.1585 2.00000 168 -4.1462 2.00000 169 -3.7690 2.00000 170 -3.7482 2.00000 171 -3.7346 2.00000 172 -3.6616 2.00000 173 -3.6282 2.00000 174 -3.5995 2.00000 175 -3.5273 2.00000 176 -3.5030 2.00000 177 -3.4601 2.00000 178 -3.4266 2.00000 179 -3.4004 2.00000 180 -3.3298 2.00000 181 -3.2708 2.00000 182 -3.2704 2.00000 183 -3.2576 2.00000 184 -3.2456 2.00000 185 -3.1848 2.00000 186 -3.1821 2.00000 187 -3.1659 2.00000 188 -3.1275 2.00000 189 -3.1248 2.00000 190 -3.0867 2.00000 191 -3.0575 2.00000 192 -2.9880 2.00000 193 -2.9615 2.00000 194 -2.9370 2.00000 195 -2.9116 2.00000 196 -2.8475 2.00000 197 -2.8411 2.00000 198 -2.8337 2.00000 199 -2.8237 2.00000 200 -2.7693 2.00000 201 -2.7566 2.00000 202 -2.6716 2.00000 203 -2.6053 2.00000 204 -2.6003 2.00000 205 -2.5665 2.00000 206 -2.5510 2.00000 207 -2.5356 2.00000 208 -2.5027 2.00000 209 -2.4092 2.00000 210 -2.3949 2.00000 211 -2.2867 2.00000 212 -2.2523 2.00000 213 -2.2223 2.00000 214 -2.2086 2.00000 215 -2.1598 2.00000 216 -2.1483 2.00000 217 -2.1345 2.00000 218 -2.0973 2.00000 219 -2.0400 2.00000 220 -2.0019 2.00000 221 -1.9623 2.00000 222 -1.9438 2.00000 223 -1.9088 2.00000 224 -1.8045 2.00000 225 -1.7478 2.00000 226 -1.7403 2.00000 227 -1.7126 2.00000 228 -1.6787 2.00000 229 -1.5650 2.00000 230 -1.5593 2.00000 231 -1.5197 2.00000 232 -1.5045 2.00000 233 -1.4818 2.00000 234 -1.4814 2.00000 235 -1.3432 2.00000 236 -1.3229 2.00000 237 -1.2793 2.00000 238 -1.2570 2.00000 239 -1.2075 2.00000 240 -1.1991 2.00000 241 -1.1880 2.00000 242 -1.1677 2.00000 243 -1.1482 2.00000 244 -1.1363 2.00000 245 -1.1199 2.00000 246 -1.0854 2.00000 247 -1.0625 2.00000 248 -1.0411 2.00000 249 -1.0352 2.00000 250 -1.0245 2.00000 251 -1.0124 2.00000 252 -0.9771 2.00000 253 -0.9458 2.00000 254 -0.9357 2.00000 255 -0.9346 2.00000 256 -0.9270 2.00000 257 -0.8879 2.00000 258 -0.8838 2.00000 259 -0.8776 2.00000 260 -0.8761 2.00000 261 -0.8482 2.00000 262 -0.8335 2.00000 263 -0.8148 2.00000 264 -0.8009 2.00000 265 -0.7801 2.00000 266 -0.7727 2.00000 267 -0.7485 2.00000 268 -0.7259 2.00000 269 -0.7191 2.00000 270 -0.7085 2.00000 271 -0.6463 2.00000 272 -0.6334 2.00000 273 -0.6260 2.00000 274 -0.6120 2.00000 275 -0.5728 2.00000 276 -0.5608 2.00000 277 -0.5523 2.00000 278 -0.5376 2.00000 279 -0.3054 2.00000 280 -0.2994 2.00000 281 4.6933 0.00000 282 5.8304 0.00000 283 6.0538 0.00000 284 6.3516 0.00000 285 6.4837 0.00000 286 6.6317 0.00000 287 6.6991 0.00000 288 6.7197 0.00000 289 6.8762 0.00000 290 6.9679 0.00000 291 7.0730 0.00000 292 7.1136 0.00000 293 7.1405 0.00000 294 7.2541 0.00000 295 7.2874 0.00000 296 7.3400 0.00000 297 7.3693 0.00000 298 7.4945 0.00000 299 7.5568 0.00000 300 7.6544 0.00000 301 7.6743 0.00000 302 7.7093 0.00000 303 7.7411 0.00000 304 7.7833 0.00000 305 7.8096 0.00000 306 7.8579 0.00000 307 7.8889 0.00000 308 7.9214 0.00000 309 7.9490 0.00000 310 8.0246 0.00000 311 8.0525 0.00000 312 8.0791 0.00000 313 8.0937 0.00000 314 8.1337 0.00000 315 8.1524 0.00000 316 8.1656 0.00000 317 8.2059 0.00000 318 8.2088 0.00000 319 8.2348 0.00000 320 8.2534 0.00000 321 8.2750 0.00000 322 8.3481 0.00000 323 8.3574 0.00000 324 8.4449 0.00000 325 8.4495 0.00000 326 8.4670 0.00000 327 8.5025 0.00000 328 8.5409 0.00000 329 8.5897 0.00000 330 8.6551 0.00000 331 8.6615 0.00000 332 8.6823 0.00000 333 8.6882 0.00000 334 8.7381 0.00000 335 8.7457 0.00000 336 8.7874 0.00000 337 8.8204 0.00000 338 8.8430 0.00000 339 8.9136 0.00000 340 8.9229 0.00000 341 8.9406 0.00000 342 8.9891 0.00000 343 9.0024 0.00000 344 9.0156 0.00000 345 9.0364 0.00000 346 9.0707 0.00000 347 9.1236 0.00000 348 9.1541 0.00000 349 9.1588 0.00000 350 9.1903 0.00000 351 9.2362 0.00000 352 9.3142 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9668 2.00000 2 -27.9668 2.00000 3 -27.6929 2.00000 4 -27.6928 2.00000 5 -27.5511 2.00000 6 -27.5511 2.00000 7 -27.5443 2.00000 8 -27.5443 2.00000 9 -23.4400 2.00000 10 -23.4313 2.00000 11 -23.3774 2.00000 12 -23.3717 2.00000 13 -23.1621 2.00000 14 -23.1559 2.00000 15 -23.0970 2.00000 16 -23.0936 2.00000 17 -19.8647 2.00000 18 -19.8261 2.00000 19 -19.8138 2.00000 20 -19.7810 2.00000 21 -19.7362 2.00000 22 -19.7153 2.00000 23 -19.7093 2.00000 24 -19.7076 2.00000 25 -19.6323 2.00000 26 -19.6297 2.00000 27 -19.6014 2.00000 28 -19.5901 2.00000 29 -19.5794 2.00000 30 -19.5657 2.00000 31 -19.5628 2.00000 32 -19.5552 2.00000 33 -19.4894 2.00000 34 -19.4892 2.00000 35 -19.4493 2.00000 36 -19.4489 2.00000 37 -19.2798 2.00000 38 -19.2366 2.00000 39 -19.2079 2.00000 40 -19.2077 2.00000 41 -19.2030 2.00000 42 -19.1908 2.00000 43 -19.1812 2.00000 44 -19.1735 2.00000 45 -19.1498 2.00000 46 -19.1146 2.00000 47 -19.0752 2.00000 48 -19.0499 2.00000 49 -19.0477 2.00000 50 -19.0229 2.00000 51 -18.9956 2.00000 52 -18.9695 2.00000 53 -18.9682 2.00000 54 -18.9630 2.00000 55 -18.9120 2.00000 56 -18.9030 2.00000 57 -18.9019 2.00000 58 -18.8994 2.00000 59 -18.8510 2.00000 60 -18.8250 2.00000 61 -18.7882 2.00000 62 -18.7600 2.00000 63 -13.4034 2.00000 64 -13.4034 2.00000 65 -12.8244 2.00000 66 -12.8238 2.00000 67 -12.7607 2.00000 68 -12.7599 2.00000 69 -12.6744 2.00000 70 -12.6740 2.00000 71 -11.4864 2.00000 72 -11.4861 2.00000 73 -11.4737 2.00000 74 -11.4729 2.00000 75 -11.4389 2.00000 76 -11.4387 2.00000 77 -11.2266 2.00000 78 -11.2265 2.00000 79 -11.1975 2.00000 80 -11.1970 2.00000 81 -11.1853 2.00000 82 -11.1847 2.00000 83 -11.1328 2.00000 84 -11.1327 2.00000 85 -11.1004 2.00000 86 -11.1004 2.00000 87 -11.0702 2.00000 88 -11.0702 2.00000 89 -11.0471 2.00000 90 -11.0468 2.00000 91 -11.0405 2.00000 92 -11.0403 2.00000 93 -11.0268 2.00000 94 -11.0268 2.00000 95 -9.4329 2.00000 96 -9.3104 2.00000 97 -9.2350 2.00000 98 -9.1146 2.00000 99 -9.0173 2.00000 100 -8.9235 2.00000 101 -8.7969 2.00000 102 -8.7080 2.00000 103 -7.9370 2.00000 104 -7.8199 2.00000 105 -7.7734 2.00000 106 -7.6424 2.00000 107 -7.6356 2.00000 108 -7.6174 2.00000 109 -7.5935 2.00000 110 -7.5935 2.00000 111 -7.5378 2.00000 112 -7.5267 2.00000 113 -7.4306 2.00000 114 -7.4230 2.00000 115 -7.4158 2.00000 116 -7.3953 2.00000 117 -7.3730 2.00000 118 -7.3674 2.00000 119 -7.3107 2.00000 120 -7.3092 2.00000 121 -7.2695 2.00000 122 -7.2543 2.00000 123 -7.1506 2.00000 124 -7.0671 2.00000 125 -7.0097 2.00000 126 -7.0046 2.00000 127 -6.9557 2.00000 128 -6.9138 2.00000 129 -6.7395 2.00000 130 -6.7231 2.00000 131 -6.6835 2.00000 132 -6.6453 2.00000 133 -6.6024 2.00000 134 -6.5920 2.00000 135 -6.5280 2.00000 136 -6.4662 2.00000 137 -6.4164 2.00000 138 -6.3911 2.00000 139 -6.3059 2.00000 140 -6.2498 2.00000 141 -6.2265 2.00000 142 -6.2203 2.00000 143 -6.0803 2.00000 144 -6.0789 2.00000 145 -5.9711 2.00000 146 -5.9600 2.00000 147 -5.7596 2.00000 148 -5.7408 2.00000 149 -5.2955 2.00000 150 -5.2776 2.00000 151 -5.1417 2.00000 152 -5.0883 2.00000 153 -4.8886 2.00000 154 -4.8636 2.00000 155 -4.8325 2.00000 156 -4.7476 2.00000 157 -4.7149 2.00000 158 -4.6809 2.00000 159 -4.5377 2.00000 160 -4.5136 2.00000 161 -4.4466 2.00000 162 -4.4363 2.00000 163 -4.3792 2.00000 164 -4.3788 2.00000 165 -4.3092 2.00000 166 -4.3021 2.00000 167 -4.1669 2.00000 168 -4.1445 2.00000 169 -3.7775 2.00000 170 -3.7645 2.00000 171 -3.7125 2.00000 172 -3.6634 2.00000 173 -3.6311 2.00000 174 -3.5721 2.00000 175 -3.5606 2.00000 176 -3.4951 2.00000 177 -3.4775 2.00000 178 -3.4411 2.00000 179 -3.3673 2.00000 180 -3.3600 2.00000 181 -3.2767 2.00000 182 -3.2588 2.00000 183 -3.2461 2.00000 184 -3.2216 2.00000 185 -3.1835 2.00000 186 -3.1679 2.00000 187 -3.1656 2.00000 188 -3.1450 2.00000 189 -3.1234 2.00000 190 -3.0836 2.00000 191 -3.0621 2.00000 192 -2.9699 2.00000 193 -2.9620 2.00000 194 -2.9238 2.00000 195 -2.9148 2.00000 196 -2.8912 2.00000 197 -2.8756 2.00000 198 -2.8376 2.00000 199 -2.8049 2.00000 200 -2.7574 2.00000 201 -2.7001 2.00000 202 -2.6951 2.00000 203 -2.6072 2.00000 204 -2.5864 2.00000 205 -2.5662 2.00000 206 -2.5583 2.00000 207 -2.5208 2.00000 208 -2.5065 2.00000 209 -2.4223 2.00000 210 -2.3896 2.00000 211 -2.2751 2.00000 212 -2.2738 2.00000 213 -2.2045 2.00000 214 -2.1927 2.00000 215 -2.1738 2.00000 216 -2.1357 2.00000 217 -2.1323 2.00000 218 -2.0963 2.00000 219 -2.0793 2.00000 220 -2.0323 2.00000 221 -1.9477 2.00000 222 -1.9308 2.00000 223 -1.8821 2.00000 224 -1.8154 2.00000 225 -1.7482 2.00000 226 -1.7479 2.00000 227 -1.7086 2.00000 228 -1.6971 2.00000 229 -1.5570 2.00000 230 -1.5569 2.00000 231 -1.5145 2.00000 232 -1.5108 2.00000 233 -1.4896 2.00000 234 -1.4482 2.00000 235 -1.3412 2.00000 236 -1.3363 2.00000 237 -1.2840 2.00000 238 -1.2409 2.00000 239 -1.2234 2.00000 240 -1.1885 2.00000 241 -1.1857 2.00000 242 -1.1607 2.00000 243 -1.1550 2.00000 244 -1.1291 2.00000 245 -1.1135 2.00000 246 -1.0904 2.00000 247 -1.0881 2.00000 248 -1.0616 2.00000 249 -1.0141 2.00000 250 -1.0059 2.00000 251 -0.9966 2.00000 252 -0.9943 2.00000 253 -0.9741 2.00000 254 -0.9608 2.00000 255 -0.9193 2.00000 256 -0.9169 2.00000 257 -0.9046 2.00000 258 -0.8931 2.00000 259 -0.8699 2.00000 260 -0.8502 2.00000 261 -0.8446 2.00000 262 -0.8333 2.00000 263 -0.7959 2.00000 264 -0.7905 2.00000 265 -0.7782 2.00000 266 -0.7715 2.00000 267 -0.7612 2.00000 268 -0.7408 2.00000 269 -0.7144 2.00000 270 -0.7122 2.00000 271 -0.6849 2.00000 272 -0.6347 2.00000 273 -0.6342 2.00000 274 -0.6023 2.00000 275 -0.5659 2.00000 276 -0.5567 2.00000 277 -0.5513 2.00000 278 -0.5170 2.00000 279 -0.3136 2.00000 280 -0.3068 2.00000 281 5.0700 0.00000 282 5.1952 0.00000 283 6.1417 0.00000 284 6.2401 0.00000 285 6.5066 0.00000 286 6.6895 0.00000 287 6.7121 0.00000 288 6.7406 0.00000 289 6.9323 0.00000 290 7.0035 0.00000 291 7.1587 0.00000 292 7.2197 0.00000 293 7.2928 0.00000 294 7.3004 0.00000 295 7.3263 0.00000 296 7.3265 0.00000 297 7.4007 0.00000 298 7.5278 0.00000 299 7.5600 0.00000 300 7.6136 0.00000 301 7.6414 0.00000 302 7.6602 0.00000 303 7.7217 0.00000 304 7.7649 0.00000 305 7.7851 0.00000 306 7.8409 0.00000 307 7.9073 0.00000 308 7.9195 0.00000 309 7.9286 0.00000 310 7.9647 0.00000 311 7.9868 0.00000 312 8.0323 0.00000 313 8.0610 0.00000 314 8.0927 0.00000 315 8.1311 0.00000 316 8.1502 0.00000 317 8.1660 0.00000 318 8.2107 0.00000 319 8.2587 0.00000 320 8.2628 0.00000 321 8.3393 0.00000 322 8.3783 0.00000 323 8.3858 0.00000 324 8.4367 0.00000 325 8.4594 0.00000 326 8.5053 0.00000 327 8.5181 0.00000 328 8.5199 0.00000 329 8.5727 0.00000 330 8.5743 0.00000 331 8.5888 0.00000 332 8.6453 0.00000 333 8.6644 0.00000 334 8.7047 0.00000 335 8.7270 0.00000 336 8.7617 0.00000 337 8.8214 0.00000 338 8.8748 0.00000 339 8.9032 0.00000 340 8.9075 0.00000 341 8.9732 0.00000 342 8.9757 0.00000 343 8.9982 0.00000 344 9.0361 0.00000 345 9.0370 0.00000 346 9.0799 0.00000 347 9.1288 0.00000 348 9.1761 0.00000 349 9.1816 0.00000 350 9.1943 0.00000 351 9.2289 0.00000 352 9.2400 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9668 2.00000 2 -27.9668 2.00000 3 -27.6929 2.00000 4 -27.6928 2.00000 5 -27.5512 2.00000 6 -27.5511 2.00000 7 -27.5443 2.00000 8 -27.5442 2.00000 9 -23.4393 2.00000 10 -23.4321 2.00000 11 -23.3783 2.00000 12 -23.3709 2.00000 13 -23.1626 2.00000 14 -23.1554 2.00000 15 -23.0965 2.00000 16 -23.0942 2.00000 17 -19.8654 2.00000 18 -19.8274 2.00000 19 -19.8132 2.00000 20 -19.7768 2.00000 21 -19.7311 2.00000 22 -19.7156 2.00000 23 -19.7143 2.00000 24 -19.7121 2.00000 25 -19.6366 2.00000 26 -19.6282 2.00000 27 -19.6006 2.00000 28 -19.5811 2.00000 29 -19.5785 2.00000 30 -19.5764 2.00000 31 -19.5599 2.00000 32 -19.5545 2.00000 33 -19.4914 2.00000 34 -19.4875 2.00000 35 -19.4500 2.00000 36 -19.4484 2.00000 37 -19.2767 2.00000 38 -19.2386 2.00000 39 -19.2102 2.00000 40 -19.2074 2.00000 41 -19.2057 2.00000 42 -19.1929 2.00000 43 -19.1793 2.00000 44 -19.1739 2.00000 45 -19.1502 2.00000 46 -19.1136 2.00000 47 -19.0649 2.00000 48 -19.0499 2.00000 49 -19.0451 2.00000 50 -19.0324 2.00000 51 -18.9973 2.00000 52 -18.9684 2.00000 53 -18.9681 2.00000 54 -18.9632 2.00000 55 -18.9129 2.00000 56 -18.9025 2.00000 57 -18.9006 2.00000 58 -18.9001 2.00000 59 -18.8511 2.00000 60 -18.8249 2.00000 61 -18.7882 2.00000 62 -18.7602 2.00000 63 -13.4042 2.00000 64 -13.4026 2.00000 65 -12.8271 2.00000 66 -12.8211 2.00000 67 -12.7611 2.00000 68 -12.7592 2.00000 69 -12.6764 2.00000 70 -12.6721 2.00000 71 -11.4868 2.00000 72 -11.4858 2.00000 73 -11.4735 2.00000 74 -11.4731 2.00000 75 -11.4389 2.00000 76 -11.4387 2.00000 77 -11.2272 2.00000 78 -11.2259 2.00000 79 -11.1982 2.00000 80 -11.1950 2.00000 81 -11.1865 2.00000 82 -11.1851 2.00000 83 -11.1376 2.00000 84 -11.1272 2.00000 85 -11.1036 2.00000 86 -11.0986 2.00000 87 -11.0723 2.00000 88 -11.0681 2.00000 89 -11.0493 2.00000 90 -11.0428 2.00000 91 -11.0426 2.00000 92 -11.0399 2.00000 93 -11.0271 2.00000 94 -11.0265 2.00000 95 -9.4489 2.00000 96 -9.2617 2.00000 97 -9.2416 2.00000 98 -9.0893 2.00000 99 -9.0745 2.00000 100 -8.8946 2.00000 101 -8.8773 2.00000 102 -8.6446 2.00000 103 -7.9429 2.00000 104 -7.8012 2.00000 105 -7.7802 2.00000 106 -7.6748 2.00000 107 -7.6279 2.00000 108 -7.6229 2.00000 109 -7.6092 2.00000 110 -7.5801 2.00000 111 -7.5557 2.00000 112 -7.4554 2.00000 113 -7.4442 2.00000 114 -7.4355 2.00000 115 -7.4330 2.00000 116 -7.3875 2.00000 117 -7.3742 2.00000 118 -7.3475 2.00000 119 -7.2961 2.00000 120 -7.2923 2.00000 121 -7.2873 2.00000 122 -7.2711 2.00000 123 -7.1865 2.00000 124 -7.0702 2.00000 125 -7.0106 2.00000 126 -6.9687 2.00000 127 -6.9556 2.00000 128 -6.8758 2.00000 129 -6.7934 2.00000 130 -6.7748 2.00000 131 -6.6409 2.00000 132 -6.6386 2.00000 133 -6.5930 2.00000 134 -6.5711 2.00000 135 -6.5422 2.00000 136 -6.4780 2.00000 137 -6.4217 2.00000 138 -6.3898 2.00000 139 -6.3140 2.00000 140 -6.2389 2.00000 141 -6.2242 2.00000 142 -6.2150 2.00000 143 -6.0900 2.00000 144 -6.0725 2.00000 145 -5.9819 2.00000 146 -5.9460 2.00000 147 -5.7520 2.00000 148 -5.7498 2.00000 149 -5.3224 2.00000 150 -5.2309 2.00000 151 -5.1642 2.00000 152 -5.0836 2.00000 153 -4.8992 2.00000 154 -4.8889 2.00000 155 -4.7814 2.00000 156 -4.7539 2.00000 157 -4.7268 2.00000 158 -4.6437 2.00000 159 -4.5879 2.00000 160 -4.5080 2.00000 161 -4.4682 2.00000 162 -4.4056 2.00000 163 -4.3847 2.00000 164 -4.3422 2.00000 165 -4.3336 2.00000 166 -4.3160 2.00000 167 -4.1724 2.00000 168 -4.1418 2.00000 169 -3.7933 2.00000 170 -3.7396 2.00000 171 -3.7339 2.00000 172 -3.6676 2.00000 173 -3.6184 2.00000 174 -3.5999 2.00000 175 -3.5063 2.00000 176 -3.5031 2.00000 177 -3.4907 2.00000 178 -3.4210 2.00000 179 -3.3738 2.00000 180 -3.3736 2.00000 181 -3.3019 2.00000 182 -3.2618 2.00000 183 -3.2386 2.00000 184 -3.2196 2.00000 185 -3.2046 2.00000 186 -3.1511 2.00000 187 -3.1491 2.00000 188 -3.1471 2.00000 189 -3.1071 2.00000 190 -3.0820 2.00000 191 -3.0676 2.00000 192 -2.9933 2.00000 193 -2.9634 2.00000 194 -2.9404 2.00000 195 -2.8795 2.00000 196 -2.8770 2.00000 197 -2.8764 2.00000 198 -2.8322 2.00000 199 -2.7844 2.00000 200 -2.7618 2.00000 201 -2.7155 2.00000 202 -2.6738 2.00000 203 -2.6008 2.00000 204 -2.5832 2.00000 205 -2.5648 2.00000 206 -2.5627 2.00000 207 -2.5607 2.00000 208 -2.4914 2.00000 209 -2.4357 2.00000 210 -2.3817 2.00000 211 -2.2977 2.00000 212 -2.2502 2.00000 213 -2.1899 2.00000 214 -2.1885 2.00000 215 -2.1741 2.00000 216 -2.1553 2.00000 217 -2.1544 2.00000 218 -2.0942 2.00000 219 -2.0248 2.00000 220 -1.9979 2.00000 221 -1.9781 2.00000 222 -1.9406 2.00000 223 -1.9127 2.00000 224 -1.8075 2.00000 225 -1.7553 2.00000 226 -1.7446 2.00000 227 -1.7427 2.00000 228 -1.6842 2.00000 229 -1.5596 2.00000 230 -1.5446 2.00000 231 -1.5142 2.00000 232 -1.5028 2.00000 233 -1.4871 2.00000 234 -1.4445 2.00000 235 -1.3478 2.00000 236 -1.3295 2.00000 237 -1.2856 2.00000 238 -1.2333 2.00000 239 -1.2289 2.00000 240 -1.2230 2.00000 241 -1.2006 2.00000 242 -1.1717 2.00000 243 -1.1482 2.00000 244 -1.1223 2.00000 245 -1.0995 2.00000 246 -1.0966 2.00000 247 -1.0408 2.00000 248 -1.0367 2.00000 249 -1.0328 2.00000 250 -1.0206 2.00000 251 -1.0049 2.00000 252 -0.9911 2.00000 253 -0.9832 2.00000 254 -0.9365 2.00000 255 -0.9245 2.00000 256 -0.9101 2.00000 257 -0.9081 2.00000 258 -0.8979 2.00000 259 -0.8854 2.00000 260 -0.8554 2.00000 261 -0.8505 2.00000 262 -0.8468 2.00000 263 -0.8141 2.00000 264 -0.7956 2.00000 265 -0.7942 2.00000 266 -0.7482 2.00000 267 -0.7374 2.00000 268 -0.7336 2.00000 269 -0.7110 2.00000 270 -0.6989 2.00000 271 -0.6873 2.00000 272 -0.6443 2.00000 273 -0.6407 2.00000 274 -0.6002 2.00000 275 -0.5753 2.00000 276 -0.5581 2.00000 277 -0.5543 2.00000 278 -0.5089 2.00000 279 -0.3115 2.00000 280 -0.3030 2.00000 281 5.2667 0.00000 282 5.4304 0.00000 283 5.4540 0.00000 284 6.0288 0.00000 285 6.6549 0.00000 286 6.6706 0.00000 287 6.8753 0.00000 288 6.9548 0.00000 289 7.0370 0.00000 290 7.0823 0.00000 291 7.1224 0.00000 292 7.1745 0.00000 293 7.3166 0.00000 294 7.3185 0.00000 295 7.3724 0.00000 296 7.3833 0.00000 297 7.3919 0.00000 298 7.4593 0.00000 299 7.4718 0.00000 300 7.5631 0.00000 301 7.6293 0.00000 302 7.7349 0.00000 303 7.7505 0.00000 304 7.8166 0.00000 305 7.8341 0.00000 306 7.8401 0.00000 307 7.8943 0.00000 308 7.8990 0.00000 309 7.9263 0.00000 310 7.9785 0.00000 311 8.0101 0.00000 312 8.0166 0.00000 313 8.0759 0.00000 314 8.0936 0.00000 315 8.1211 0.00000 316 8.1219 0.00000 317 8.1459 0.00000 318 8.1579 0.00000 319 8.1673 0.00000 320 8.2173 0.00000 321 8.2914 0.00000 322 8.3407 0.00000 323 8.4096 0.00000 324 8.4485 0.00000 325 8.4547 0.00000 326 8.5161 0.00000 327 8.5254 0.00000 328 8.5329 0.00000 329 8.5406 0.00000 330 8.6299 0.00000 331 8.6710 0.00000 332 8.6826 0.00000 333 8.7075 0.00000 334 8.7328 0.00000 335 8.7539 0.00000 336 8.7765 0.00000 337 8.7892 0.00000 338 8.8188 0.00000 339 8.8302 0.00000 340 8.8510 0.00000 341 8.9148 0.00000 342 8.9297 0.00000 343 8.9484 0.00000 344 9.0070 0.00000 345 9.0259 0.00000 346 9.0685 0.00000 347 9.0949 0.00000 348 9.1426 0.00000 349 9.1626 0.00000 350 9.1716 0.00000 351 9.2232 0.00000 352 9.2395 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9668 2.00000 2 -27.9668 2.00000 3 -27.6929 2.00000 4 -27.6928 2.00000 5 -27.5512 2.00000 6 -27.5511 2.00000 7 -27.5443 2.00000 8 -27.5442 2.00000 9 -23.4404 2.00000 10 -23.4301 2.00000 11 -23.3764 2.00000 12 -23.3723 2.00000 13 -23.1620 2.00000 14 -23.1569 2.00000 15 -23.0977 2.00000 16 -23.0932 2.00000 17 -19.8777 2.00000 18 -19.8343 2.00000 19 -19.8150 2.00000 20 -19.7555 2.00000 21 -19.7329 2.00000 22 -19.7279 2.00000 23 -19.7076 2.00000 24 -19.7008 2.00000 25 -19.6362 2.00000 26 -19.6255 2.00000 27 -19.6113 2.00000 28 -19.5900 2.00000 29 -19.5845 2.00000 30 -19.5627 2.00000 31 -19.5520 2.00000 32 -19.5486 2.00000 33 -19.4912 2.00000 34 -19.4875 2.00000 35 -19.4526 2.00000 36 -19.4477 2.00000 37 -19.2763 2.00000 38 -19.2320 2.00000 39 -19.2092 2.00000 40 -19.2084 2.00000 41 -19.1986 2.00000 42 -19.1881 2.00000 43 -19.1853 2.00000 44 -19.1724 2.00000 45 -19.1414 2.00000 46 -19.1172 2.00000 47 -19.0763 2.00000 48 -19.0672 2.00000 49 -19.0439 2.00000 50 -19.0215 2.00000 51 -18.9922 2.00000 52 -18.9724 2.00000 53 -18.9684 2.00000 54 -18.9665 2.00000 55 -18.9113 2.00000 56 -18.9041 2.00000 57 -18.9032 2.00000 58 -18.9025 2.00000 59 -18.8496 2.00000 60 -18.8235 2.00000 61 -18.7890 2.00000 62 -18.7606 2.00000 63 -13.4057 2.00000 64 -13.4052 2.00000 65 -12.8289 2.00000 66 -12.8232 2.00000 67 -12.7533 2.00000 68 -12.7527 2.00000 69 -12.6769 2.00000 70 -12.6712 2.00000 71 -11.4874 2.00000 72 -11.4866 2.00000 73 -11.4746 2.00000 74 -11.4727 2.00000 75 -11.4432 2.00000 76 -11.4426 2.00000 77 -11.2263 2.00000 78 -11.2249 2.00000 79 -11.1991 2.00000 80 -11.1942 2.00000 81 -11.1856 2.00000 82 -11.1851 2.00000 83 -11.1388 2.00000 84 -11.1286 2.00000 85 -11.1040 2.00000 86 -11.0973 2.00000 87 -11.0720 2.00000 88 -11.0679 2.00000 89 -11.0480 2.00000 90 -11.0432 2.00000 91 -11.0428 2.00000 92 -11.0407 2.00000 93 -11.0273 2.00000 94 -11.0254 2.00000 95 -9.3912 2.00000 96 -9.2002 2.00000 97 -9.1933 2.00000 98 -9.1432 2.00000 99 -9.0007 2.00000 100 -8.9496 2.00000 101 -8.9288 2.00000 102 -8.7742 2.00000 103 -7.9169 2.00000 104 -7.8613 2.00000 105 -7.8320 2.00000 106 -7.6594 2.00000 107 -7.6576 2.00000 108 -7.6368 2.00000 109 -7.5851 2.00000 110 -7.5419 2.00000 111 -7.5365 2.00000 112 -7.4983 2.00000 113 -7.4482 2.00000 114 -7.4477 2.00000 115 -7.4334 2.00000 116 -7.4224 2.00000 117 -7.3494 2.00000 118 -7.3335 2.00000 119 -7.3301 2.00000 120 -7.2976 2.00000 121 -7.2540 2.00000 122 -7.2073 2.00000 123 -7.1682 2.00000 124 -7.0945 2.00000 125 -7.0317 2.00000 126 -6.9193 2.00000 127 -6.8976 2.00000 128 -6.8865 2.00000 129 -6.7668 2.00000 130 -6.7132 2.00000 131 -6.7012 2.00000 132 -6.6454 2.00000 133 -6.5927 2.00000 134 -6.5604 2.00000 135 -6.5378 2.00000 136 -6.4691 2.00000 137 -6.3559 2.00000 138 -6.3402 2.00000 139 -6.3231 2.00000 140 -6.2889 2.00000 141 -6.2750 2.00000 142 -6.1650 2.00000 143 -6.1419 2.00000 144 -6.1177 2.00000 145 -5.9735 2.00000 146 -5.9527 2.00000 147 -5.7619 2.00000 148 -5.7272 2.00000 149 -5.3163 2.00000 150 -5.2397 2.00000 151 -5.0992 2.00000 152 -5.0827 2.00000 153 -4.9361 2.00000 154 -4.8672 2.00000 155 -4.8006 2.00000 156 -4.7635 2.00000 157 -4.7492 2.00000 158 -4.6202 2.00000 159 -4.5495 2.00000 160 -4.5107 2.00000 161 -4.4766 2.00000 162 -4.4476 2.00000 163 -4.4179 2.00000 164 -4.3454 2.00000 165 -4.3031 2.00000 166 -4.2902 2.00000 167 -4.2440 2.00000 168 -4.2164 2.00000 169 -3.7889 2.00000 170 -3.7565 2.00000 171 -3.7513 2.00000 172 -3.6064 2.00000 173 -3.5892 2.00000 174 -3.5529 2.00000 175 -3.4523 2.00000 176 -3.3972 2.00000 177 -3.3951 2.00000 178 -3.3484 2.00000 179 -3.3427 2.00000 180 -3.3309 2.00000 181 -3.3123 2.00000 182 -3.2400 2.00000 183 -3.2236 2.00000 184 -3.2215 2.00000 185 -3.1754 2.00000 186 -3.1731 2.00000 187 -3.1673 2.00000 188 -3.1225 2.00000 189 -3.1224 2.00000 190 -3.0897 2.00000 191 -3.0857 2.00000 192 -3.0738 2.00000 193 -3.0031 2.00000 194 -2.9775 2.00000 195 -2.9455 2.00000 196 -2.9098 2.00000 197 -2.8816 2.00000 198 -2.8587 2.00000 199 -2.8268 2.00000 200 -2.7832 2.00000 201 -2.7309 2.00000 202 -2.6554 2.00000 203 -2.6301 2.00000 204 -2.6241 2.00000 205 -2.6205 2.00000 206 -2.6133 2.00000 207 -2.5542 2.00000 208 -2.5351 2.00000 209 -2.4091 2.00000 210 -2.3950 2.00000 211 -2.2720 2.00000 212 -2.2270 2.00000 213 -2.2156 2.00000 214 -2.1875 2.00000 215 -2.1657 2.00000 216 -2.1448 2.00000 217 -2.1342 2.00000 218 -2.0602 2.00000 219 -1.9859 2.00000 220 -1.9498 2.00000 221 -1.9307 2.00000 222 -1.9124 2.00000 223 -1.9009 2.00000 224 -1.8382 2.00000 225 -1.7327 2.00000 226 -1.7264 2.00000 227 -1.7196 2.00000 228 -1.7183 2.00000 229 -1.5460 2.00000 230 -1.5400 2.00000 231 -1.5143 2.00000 232 -1.5072 2.00000 233 -1.4968 2.00000 234 -1.4582 2.00000 235 -1.3680 2.00000 236 -1.3477 2.00000 237 -1.2831 2.00000 238 -1.2614 2.00000 239 -1.2267 2.00000 240 -1.1921 2.00000 241 -1.1813 2.00000 242 -1.1426 2.00000 243 -1.1402 2.00000 244 -1.1239 2.00000 245 -1.1203 2.00000 246 -1.0779 2.00000 247 -1.0682 2.00000 248 -1.0505 2.00000 249 -1.0330 2.00000 250 -1.0179 2.00000 251 -0.9944 2.00000 252 -0.9776 2.00000 253 -0.9407 2.00000 254 -0.9377 2.00000 255 -0.9312 2.00000 256 -0.9119 2.00000 257 -0.8996 2.00000 258 -0.8982 2.00000 259 -0.8948 2.00000 260 -0.8732 2.00000 261 -0.8697 2.00000 262 -0.8605 2.00000 263 -0.8276 2.00000 264 -0.8204 2.00000 265 -0.8129 2.00000 266 -0.7724 2.00000 267 -0.7457 2.00000 268 -0.7280 2.00000 269 -0.7160 2.00000 270 -0.7069 2.00000 271 -0.6792 2.00000 272 -0.6480 2.00000 273 -0.6337 2.00000 274 -0.6252 2.00000 275 -0.5960 2.00000 276 -0.5639 2.00000 277 -0.5606 2.00000 278 -0.5345 2.00000 279 -0.3106 2.00000 280 -0.2891 2.00000 281 5.3044 0.00000 282 5.4677 0.00000 283 6.2734 0.00000 284 6.2780 0.00000 285 6.3934 0.00000 286 6.4959 0.00000 287 6.6805 0.00000 288 6.8244 0.00000 289 6.8330 0.00000 290 6.8819 0.00000 291 7.0266 0.00000 292 7.0963 0.00000 293 7.1044 0.00000 294 7.1944 0.00000 295 7.2818 0.00000 296 7.2884 0.00000 297 7.3077 0.00000 298 7.3829 0.00000 299 7.4013 0.00000 300 7.5955 0.00000 301 7.6319 0.00000 302 7.6346 0.00000 303 7.7517 0.00000 304 7.7768 0.00000 305 7.7793 0.00000 306 7.8366 0.00000 307 7.8735 0.00000 308 7.9526 0.00000 309 8.0100 0.00000 310 8.0336 0.00000 311 8.0549 0.00000 312 8.0559 0.00000 313 8.0801 0.00000 314 8.1265 0.00000 315 8.1267 0.00000 316 8.2293 0.00000 317 8.2399 0.00000 318 8.2734 0.00000 319 8.2739 0.00000 320 8.3034 0.00000 321 8.3455 0.00000 322 8.3957 0.00000 323 8.4391 0.00000 324 8.4743 0.00000 325 8.4892 0.00000 326 8.5044 0.00000 327 8.5087 0.00000 328 8.6041 0.00000 329 8.6200 0.00000 330 8.6263 0.00000 331 8.6602 0.00000 332 8.7420 0.00000 333 8.7661 0.00000 334 8.7799 0.00000 335 8.8152 0.00000 336 8.8174 0.00000 337 8.8643 0.00000 338 8.8868 0.00000 339 8.9040 0.00000 340 8.9079 0.00000 341 8.9316 0.00000 342 8.9460 0.00000 343 8.9788 0.00000 344 8.9831 0.00000 345 9.0873 0.00000 346 9.0915 0.00000 347 9.1033 0.00000 348 9.1229 0.00000 349 9.1312 0.00000 350 9.1440 0.00000 351 9.2309 0.00000 352 9.2693 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9668 2.00000 2 -27.9668 2.00000 3 -27.6929 2.00000 4 -27.6928 2.00000 5 -27.5511 2.00000 6 -27.5511 2.00000 7 -27.5443 2.00000 8 -27.5443 2.00000 9 -23.4397 2.00000 10 -23.4309 2.00000 11 -23.3773 2.00000 12 -23.3715 2.00000 13 -23.1625 2.00000 14 -23.1564 2.00000 15 -23.0972 2.00000 16 -23.0938 2.00000 17 -19.8772 2.00000 18 -19.8350 2.00000 19 -19.8150 2.00000 20 -19.7578 2.00000 21 -19.7286 2.00000 22 -19.7242 2.00000 23 -19.7088 2.00000 24 -19.7055 2.00000 25 -19.6338 2.00000 26 -19.6284 2.00000 27 -19.6185 2.00000 28 -19.5846 2.00000 29 -19.5758 2.00000 30 -19.5703 2.00000 31 -19.5533 2.00000 32 -19.5478 2.00000 33 -19.4895 2.00000 34 -19.4895 2.00000 35 -19.4503 2.00000 36 -19.4495 2.00000 37 -19.2736 2.00000 38 -19.2354 2.00000 39 -19.2083 2.00000 40 -19.2077 2.00000 41 -19.2033 2.00000 42 -19.1909 2.00000 43 -19.1819 2.00000 44 -19.1724 2.00000 45 -19.1439 2.00000 46 -19.1165 2.00000 47 -19.0721 2.00000 48 -19.0560 2.00000 49 -19.0473 2.00000 50 -19.0295 2.00000 51 -18.9940 2.00000 52 -18.9732 2.00000 53 -18.9663 2.00000 54 -18.9661 2.00000 55 -18.9124 2.00000 56 -18.9052 2.00000 57 -18.9030 2.00000 58 -18.9007 2.00000 59 -18.8497 2.00000 60 -18.8235 2.00000 61 -18.7888 2.00000 62 -18.7609 2.00000 63 -13.4056 2.00000 64 -13.4053 2.00000 65 -12.8263 2.00000 66 -12.8261 2.00000 67 -12.7533 2.00000 68 -12.7525 2.00000 69 -12.6739 2.00000 70 -12.6738 2.00000 71 -11.4873 2.00000 72 -11.4869 2.00000 73 -11.4740 2.00000 74 -11.4732 2.00000 75 -11.4430 2.00000 76 -11.4427 2.00000 77 -11.2257 2.00000 78 -11.2256 2.00000 79 -11.1977 2.00000 80 -11.1972 2.00000 81 -11.1852 2.00000 82 -11.1846 2.00000 83 -11.1341 2.00000 84 -11.1339 2.00000 85 -11.1004 2.00000 86 -11.1004 2.00000 87 -11.0699 2.00000 88 -11.0698 2.00000 89 -11.0464 2.00000 90 -11.0462 2.00000 91 -11.0412 2.00000 92 -11.0412 2.00000 93 -11.0264 2.00000 94 -11.0263 2.00000 95 -9.3932 2.00000 96 -9.1986 2.00000 97 -9.1887 2.00000 98 -9.1359 2.00000 99 -9.0052 2.00000 100 -8.9582 2.00000 101 -8.9308 2.00000 102 -8.7704 2.00000 103 -7.9171 2.00000 104 -7.8629 2.00000 105 -7.8281 2.00000 106 -7.6674 2.00000 107 -7.6614 2.00000 108 -7.6009 2.00000 109 -7.5962 2.00000 110 -7.5645 2.00000 111 -7.5418 2.00000 112 -7.5252 2.00000 113 -7.4596 2.00000 114 -7.4389 2.00000 115 -7.4099 2.00000 116 -7.3689 2.00000 117 -7.3611 2.00000 118 -7.3609 2.00000 119 -7.3100 2.00000 120 -7.2912 2.00000 121 -7.2532 2.00000 122 -7.2182 2.00000 123 -7.1719 2.00000 124 -7.0977 2.00000 125 -7.0377 2.00000 126 -6.9141 2.00000 127 -6.9055 2.00000 128 -6.8731 2.00000 129 -6.7508 2.00000 130 -6.7382 2.00000 131 -6.7077 2.00000 132 -6.6621 2.00000 133 -6.5834 2.00000 134 -6.5536 2.00000 135 -6.5434 2.00000 136 -6.4850 2.00000 137 -6.3433 2.00000 138 -6.3329 2.00000 139 -6.2940 2.00000 140 -6.2937 2.00000 141 -6.2835 2.00000 142 -6.1661 2.00000 143 -6.1393 2.00000 144 -6.1309 2.00000 145 -5.9655 2.00000 146 -5.9600 2.00000 147 -5.7504 2.00000 148 -5.7383 2.00000 149 -5.2902 2.00000 150 -5.2533 2.00000 151 -5.1072 2.00000 152 -5.0957 2.00000 153 -4.9010 2.00000 154 -4.8897 2.00000 155 -4.8255 2.00000 156 -4.7508 2.00000 157 -4.6994 2.00000 158 -4.6804 2.00000 159 -4.5168 2.00000 160 -4.4937 2.00000 161 -4.4843 2.00000 162 -4.4604 2.00000 163 -4.3930 2.00000 164 -4.3807 2.00000 165 -4.3191 2.00000 166 -4.2936 2.00000 167 -4.2392 2.00000 168 -4.2171 2.00000 169 -3.8032 2.00000 170 -3.7531 2.00000 171 -3.7383 2.00000 172 -3.5920 2.00000 173 -3.5838 2.00000 174 -3.5723 2.00000 175 -3.4643 2.00000 176 -3.3881 2.00000 177 -3.3752 2.00000 178 -3.3482 2.00000 179 -3.3365 2.00000 180 -3.3335 2.00000 181 -3.3257 2.00000 182 -3.2391 2.00000 183 -3.2306 2.00000 184 -3.2150 2.00000 185 -3.1872 2.00000 186 -3.1776 2.00000 187 -3.1714 2.00000 188 -3.1201 2.00000 189 -3.1074 2.00000 190 -3.0924 2.00000 191 -3.0827 2.00000 192 -3.0527 2.00000 193 -3.0164 2.00000 194 -2.9531 2.00000 195 -2.9385 2.00000 196 -2.9224 2.00000 197 -2.8813 2.00000 198 -2.8361 2.00000 199 -2.8041 2.00000 200 -2.7831 2.00000 201 -2.7327 2.00000 202 -2.7272 2.00000 203 -2.6461 2.00000 204 -2.6314 2.00000 205 -2.6026 2.00000 206 -2.5807 2.00000 207 -2.5603 2.00000 208 -2.5585 2.00000 209 -2.4039 2.00000 210 -2.3737 2.00000 211 -2.2573 2.00000 212 -2.2451 2.00000 213 -2.1894 2.00000 214 -2.1866 2.00000 215 -2.1795 2.00000 216 -2.1547 2.00000 217 -2.1355 2.00000 218 -2.0620 2.00000 219 -1.9986 2.00000 220 -1.9506 2.00000 221 -1.9422 2.00000 222 -1.9110 2.00000 223 -1.8901 2.00000 224 -1.8355 2.00000 225 -1.7386 2.00000 226 -1.7310 2.00000 227 -1.7283 2.00000 228 -1.7236 2.00000 229 -1.5446 2.00000 230 -1.5339 2.00000 231 -1.5191 2.00000 232 -1.5061 2.00000 233 -1.4663 2.00000 234 -1.4651 2.00000 235 -1.3739 2.00000 236 -1.3419 2.00000 237 -1.2796 2.00000 238 -1.2763 2.00000 239 -1.2245 2.00000 240 -1.1918 2.00000 241 -1.1665 2.00000 242 -1.1563 2.00000 243 -1.1451 2.00000 244 -1.1316 2.00000 245 -1.1056 2.00000 246 -1.1029 2.00000 247 -1.0643 2.00000 248 -1.0296 2.00000 249 -1.0206 2.00000 250 -1.0179 2.00000 251 -0.9934 2.00000 252 -0.9872 2.00000 253 -0.9621 2.00000 254 -0.9563 2.00000 255 -0.9499 2.00000 256 -0.9192 2.00000 257 -0.8895 2.00000 258 -0.8799 2.00000 259 -0.8751 2.00000 260 -0.8747 2.00000 261 -0.8489 2.00000 262 -0.8475 2.00000 263 -0.8125 2.00000 264 -0.8080 2.00000 265 -0.7894 2.00000 266 -0.7851 2.00000 267 -0.7662 2.00000 268 -0.7647 2.00000 269 -0.7130 2.00000 270 -0.6990 2.00000 271 -0.6756 2.00000 272 -0.6683 2.00000 273 -0.6308 2.00000 274 -0.6266 2.00000 275 -0.6147 2.00000 276 -0.5633 2.00000 277 -0.5567 2.00000 278 -0.5101 2.00000 279 -0.3096 2.00000 280 -0.3040 2.00000 281 5.4741 0.00000 282 5.7053 0.00000 283 5.8513 0.00000 284 5.9237 0.00000 285 6.4419 0.00000 286 6.5012 0.00000 287 6.6526 0.00000 288 6.8238 0.00000 289 6.8264 0.00000 290 6.9408 0.00000 291 7.0774 0.00000 292 7.1057 0.00000 293 7.2333 0.00000 294 7.2721 0.00000 295 7.2973 0.00000 296 7.3513 0.00000 297 7.3917 0.00000 298 7.4763 0.00000 299 7.5218 0.00000 300 7.5703 0.00000 301 7.6087 0.00000 302 7.6156 0.00000 303 7.6444 0.00000 304 7.7824 0.00000 305 7.8333 0.00000 306 7.8769 0.00000 307 7.9147 0.00000 308 7.9317 0.00000 309 7.9321 0.00000 310 7.9840 0.00000 311 8.0524 0.00000 312 8.0721 0.00000 313 8.0962 0.00000 314 8.1018 0.00000 315 8.1689 0.00000 316 8.1923 0.00000 317 8.2178 0.00000 318 8.2258 0.00000 319 8.2462 0.00000 320 8.2544 0.00000 321 8.3950 0.00000 322 8.4085 0.00000 323 8.4128 0.00000 324 8.4647 0.00000 325 8.4806 0.00000 326 8.4820 0.00000 327 8.5305 0.00000 328 8.5632 0.00000 329 8.5649 0.00000 330 8.5780 0.00000 331 8.6482 0.00000 332 8.6760 0.00000 333 8.6863 0.00000 334 8.7687 0.00000 335 8.7787 0.00000 336 8.8071 0.00000 337 8.8209 0.00000 338 8.8463 0.00000 339 8.8977 0.00000 340 8.9182 0.00000 341 8.9297 0.00000 342 9.0229 0.00000 343 9.0680 0.00000 344 9.0825 0.00000 345 9.1023 0.00000 346 9.1025 0.00000 347 9.1550 0.00000 348 9.1551 0.00000 349 9.1775 0.00000 350 9.2199 0.00000 351 9.2448 0.00000 352 9.2579 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9668 2.00000 2 -27.9668 2.00000 3 -27.6929 2.00000 4 -27.6928 2.00000 5 -27.5512 2.00000 6 -27.5511 2.00000 7 -27.5443 2.00000 8 -27.5442 2.00000 9 -23.4389 2.00000 10 -23.4317 2.00000 11 -23.3782 2.00000 12 -23.3707 2.00000 13 -23.1631 2.00000 14 -23.1558 2.00000 15 -23.0967 2.00000 16 -23.0944 2.00000 17 -19.8776 2.00000 18 -19.8346 2.00000 19 -19.8158 2.00000 20 -19.7521 2.00000 21 -19.7323 2.00000 22 -19.7169 2.00000 23 -19.7168 2.00000 24 -19.7083 2.00000 25 -19.6370 2.00000 26 -19.6296 2.00000 27 -19.6032 2.00000 28 -19.5887 2.00000 29 -19.5846 2.00000 30 -19.5665 2.00000 31 -19.5544 2.00000 32 -19.5470 2.00000 33 -19.4912 2.00000 34 -19.4879 2.00000 35 -19.4511 2.00000 36 -19.4484 2.00000 37 -19.2706 2.00000 38 -19.2370 2.00000 39 -19.2103 2.00000 40 -19.2078 2.00000 41 -19.2061 2.00000 42 -19.1930 2.00000 43 -19.1790 2.00000 44 -19.1724 2.00000 45 -19.1462 2.00000 46 -19.1159 2.00000 47 -19.0615 2.00000 48 -19.0541 2.00000 49 -19.0486 2.00000 50 -19.0346 2.00000 51 -18.9944 2.00000 52 -18.9733 2.00000 53 -18.9675 2.00000 54 -18.9668 2.00000 55 -18.9132 2.00000 56 -18.9070 2.00000 57 -18.9005 2.00000 58 -18.9003 2.00000 59 -18.8497 2.00000 60 -18.8235 2.00000 61 -18.7887 2.00000 62 -18.7611 2.00000 63 -13.4060 2.00000 64 -13.4050 2.00000 65 -12.8287 2.00000 66 -12.8236 2.00000 67 -12.7541 2.00000 68 -12.7515 2.00000 69 -12.6768 2.00000 70 -12.6710 2.00000 71 -11.4872 2.00000 72 -11.4871 2.00000 73 -11.4754 2.00000 74 -11.4719 2.00000 75 -11.4430 2.00000 76 -11.4428 2.00000 77 -11.2264 2.00000 78 -11.2249 2.00000 79 -11.1987 2.00000 80 -11.1951 2.00000 81 -11.1860 2.00000 82 -11.1851 2.00000 83 -11.1394 2.00000 84 -11.1280 2.00000 85 -11.1035 2.00000 86 -11.0985 2.00000 87 -11.0725 2.00000 88 -11.0674 2.00000 89 -11.0482 2.00000 90 -11.0430 2.00000 91 -11.0426 2.00000 92 -11.0412 2.00000 93 -11.0273 2.00000 94 -11.0253 2.00000 95 -9.3949 2.00000 96 -9.1939 2.00000 97 -9.1868 2.00000 98 -9.1279 2.00000 99 -9.0136 2.00000 100 -8.9607 2.00000 101 -8.9368 2.00000 102 -8.7663 2.00000 103 -7.9186 2.00000 104 -7.8634 2.00000 105 -7.8259 2.00000 106 -7.6723 2.00000 107 -7.6496 2.00000 108 -7.6003 2.00000 109 -7.5982 2.00000 110 -7.5955 2.00000 111 -7.5388 2.00000 112 -7.4929 2.00000 113 -7.4625 2.00000 114 -7.4314 2.00000 115 -7.4177 2.00000 116 -7.4058 2.00000 117 -7.3448 2.00000 118 -7.3313 2.00000 119 -7.3081 2.00000 120 -7.2810 2.00000 121 -7.2597 2.00000 122 -7.2451 2.00000 123 -7.1622 2.00000 124 -7.1119 2.00000 125 -7.0283 2.00000 126 -6.9096 2.00000 127 -6.8858 2.00000 128 -6.8625 2.00000 129 -6.7775 2.00000 130 -6.7565 2.00000 131 -6.7023 2.00000 132 -6.6317 2.00000 133 -6.6194 2.00000 134 -6.5953 2.00000 135 -6.5187 2.00000 136 -6.4713 2.00000 137 -6.3317 2.00000 138 -6.3078 2.00000 139 -6.3021 2.00000 140 -6.3006 2.00000 141 -6.2845 2.00000 142 -6.1646 2.00000 143 -6.1609 2.00000 144 -6.1166 2.00000 145 -5.9800 2.00000 146 -5.9422 2.00000 147 -5.7511 2.00000 148 -5.7425 2.00000 149 -5.3066 2.00000 150 -5.1978 2.00000 151 -5.1420 2.00000 152 -5.0918 2.00000 153 -4.9085 2.00000 154 -4.8877 2.00000 155 -4.8352 2.00000 156 -4.7517 2.00000 157 -4.7379 2.00000 158 -4.6185 2.00000 159 -4.5143 2.00000 160 -4.4891 2.00000 161 -4.4777 2.00000 162 -4.4728 2.00000 163 -4.4191 2.00000 164 -4.3800 2.00000 165 -4.3186 2.00000 166 -4.3016 2.00000 167 -4.2316 2.00000 168 -4.2238 2.00000 169 -3.7955 2.00000 170 -3.7560 2.00000 171 -3.7533 2.00000 172 -3.6122 2.00000 173 -3.5709 2.00000 174 -3.5492 2.00000 175 -3.4466 2.00000 176 -3.3787 2.00000 177 -3.3660 2.00000 178 -3.3588 2.00000 179 -3.3545 2.00000 180 -3.3149 2.00000 181 -3.3136 2.00000 182 -3.2707 2.00000 183 -3.2416 2.00000 184 -3.1952 2.00000 185 -3.1822 2.00000 186 -3.1743 2.00000 187 -3.1628 2.00000 188 -3.1324 2.00000 189 -3.0976 2.00000 190 -3.0879 2.00000 191 -3.0777 2.00000 192 -3.0576 2.00000 193 -3.0031 2.00000 194 -2.9724 2.00000 195 -2.9527 2.00000 196 -2.9316 2.00000 197 -2.8931 2.00000 198 -2.8201 2.00000 199 -2.8117 2.00000 200 -2.7746 2.00000 201 -2.7304 2.00000 202 -2.7159 2.00000 203 -2.6415 2.00000 204 -2.6340 2.00000 205 -2.6060 2.00000 206 -2.5716 2.00000 207 -2.5571 2.00000 208 -2.5499 2.00000 209 -2.4391 2.00000 210 -2.3572 2.00000 211 -2.2614 2.00000 212 -2.2242 2.00000 213 -2.2076 2.00000 214 -2.1867 2.00000 215 -2.1609 2.00000 216 -2.1525 2.00000 217 -2.1524 2.00000 218 -2.0560 2.00000 219 -2.0100 2.00000 220 -1.9554 2.00000 221 -1.9321 2.00000 222 -1.9142 2.00000 223 -1.9026 2.00000 224 -1.8352 2.00000 225 -1.7614 2.00000 226 -1.7320 2.00000 227 -1.7278 2.00000 228 -1.7192 2.00000 229 -1.5383 2.00000 230 -1.5357 2.00000 231 -1.5208 2.00000 232 -1.5033 2.00000 233 -1.4656 2.00000 234 -1.4507 2.00000 235 -1.3591 2.00000 236 -1.3357 2.00000 237 -1.2817 2.00000 238 -1.2637 2.00000 239 -1.2318 2.00000 240 -1.2105 2.00000 241 -1.1962 2.00000 242 -1.1838 2.00000 243 -1.1394 2.00000 244 -1.1351 2.00000 245 -1.1196 2.00000 246 -1.1130 2.00000 247 -1.0374 2.00000 248 -1.0315 2.00000 249 -1.0236 2.00000 250 -1.0169 2.00000 251 -1.0050 2.00000 252 -0.9496 2.00000 253 -0.9468 2.00000 254 -0.9244 2.00000 255 -0.9157 2.00000 256 -0.9145 2.00000 257 -0.9140 2.00000 258 -0.9061 2.00000 259 -0.8920 2.00000 260 -0.8554 2.00000 261 -0.8533 2.00000 262 -0.8364 2.00000 263 -0.8350 2.00000 264 -0.8023 2.00000 265 -0.7956 2.00000 266 -0.7895 2.00000 267 -0.7602 2.00000 268 -0.7428 2.00000 269 -0.7204 2.00000 270 -0.7123 2.00000 271 -0.6704 2.00000 272 -0.6540 2.00000 273 -0.6417 2.00000 274 -0.6330 2.00000 275 -0.6235 2.00000 276 -0.5871 2.00000 277 -0.5450 2.00000 278 -0.5030 2.00000 279 -0.3092 2.00000 280 -0.2990 2.00000 281 5.5699 0.00000 282 5.7137 0.00000 283 6.0035 0.00000 284 6.0634 0.00000 285 6.1166 0.00000 286 6.2050 0.00000 287 6.4644 0.00000 288 6.6883 0.00000 289 7.0073 0.00000 290 7.0369 0.00000 291 7.1652 0.00000 292 7.1878 0.00000 293 7.2286 0.00000 294 7.3667 0.00000 295 7.3940 0.00000 296 7.4015 0.00000 297 7.4161 0.00000 298 7.4276 0.00000 299 7.4801 0.00000 300 7.5907 0.00000 301 7.6100 0.00000 302 7.6995 0.00000 303 7.7711 0.00000 304 7.7993 0.00000 305 7.8026 0.00000 306 7.8463 0.00000 307 7.8517 0.00000 308 7.9030 0.00000 309 7.9607 0.00000 310 8.0156 0.00000 311 8.0228 0.00000 312 8.0832 0.00000 313 8.1270 0.00000 314 8.1462 0.00000 315 8.1545 0.00000 316 8.1592 0.00000 317 8.2176 0.00000 318 8.2233 0.00000 319 8.2576 0.00000 320 8.3078 0.00000 321 8.3299 0.00000 322 8.3608 0.00000 323 8.3875 0.00000 324 8.4322 0.00000 325 8.4394 0.00000 326 8.4630 0.00000 327 8.4961 0.00000 328 8.5391 0.00000 329 8.5631 0.00000 330 8.5878 0.00000 331 8.5936 0.00000 332 8.6552 0.00000 333 8.6885 0.00000 334 8.7617 0.00000 335 8.7815 0.00000 336 8.7950 0.00000 337 8.8231 0.00000 338 8.8607 0.00000 339 8.8728 0.00000 340 8.8935 0.00000 341 8.9485 0.00000 342 8.9585 0.00000 343 8.9641 0.00000 344 9.0791 0.00000 345 9.0968 0.00000 346 9.1757 0.00000 347 9.1861 0.00000 348 9.2049 0.00000 349 9.2440 0.00000 350 9.2584 0.00000 351 9.3160 0.00000 352 9.3173 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.156 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 0.156 -2.164 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.720 -0.000 -0.000 -16.474 -0.000 -0.000 -0.000 -0.001 -0.000 -16.723 0.002 -0.000 -16.477 0.002 -0.002 -0.002 -0.000 0.002 -16.722 -0.000 0.002 -16.477 -0.000 -0.000 -16.474 -0.000 -0.000 -16.225 -0.000 -0.000 -0.000 -0.001 -0.000 -16.477 0.002 -0.000 -16.228 0.002 -0.001 -0.002 -0.000 0.002 -16.477 -0.000 0.002 -16.227 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.009 -0.031 0.000 0.010 0.032 0.000 0.000 0.001 -0.001 0.001 -0.006 0.224 0.000 0.055 0.030 0.000 -0.048 -0.013 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 3.445 0.000 0.000 -1.412 0.000 0.000 0.037 0.003 0.000 0.000 0.000 -0.009 0.055 0.000 3.246 0.040 0.000 -1.252 -0.025 0.000 0.000 0.027 -0.014 -0.003 -0.031 0.030 0.000 0.040 3.289 0.000 -0.025 -1.284 0.000 0.000 -0.022 -0.011 -0.006 0.000 0.000 -1.412 0.000 0.000 1.392 0.000 0.000 -0.029 -0.003 0.000 0.000 0.000 0.010 -0.048 0.000 -1.252 -0.025 0.000 1.268 0.010 0.000 0.000 -0.022 0.016 0.003 0.032 -0.013 0.000 -0.025 -1.284 0.000 0.010 1.289 0.000 0.000 0.018 0.010 0.008 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000 -0.003 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.027 -0.022 0.000 -0.022 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.011 0.000 0.016 0.010 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.003 -0.006 0.000 0.003 0.008 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3004032 Edisp (eV): -12.76038 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.61735 1163.61735 1163.61735 Ewald -5533.12081 -8405.71842 -7198.86745 0.00000 -0.00000 390.81307 Hartree 5745.52872 3849.30761 4362.50155 -0.00003 0.00002 257.74626 E(xc) -2509.92047 -2514.47083 -2510.60339 0.00015 0.00003 1.31970 Local -8511.35847 -3955.46276 -5445.28423 0.00180 -0.00006 -623.30062 n-local -688.56349 -697.40444 -687.14609 -0.01438 -0.00009 -1.98993 augment 157.57783 170.99812 155.28845 -0.00188 0.00032 -0.67616 Kinetic 10190.21442 10404.78875 10174.30542 0.06242 0.00182 -24.50898 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.86104 -15.06500 -13.76943 -0.00000 0.00000 0.39660 ------------------------------------------------------------------------------------- Total 0.11403 0.59038 0.04217 0.00000 0.00000 -0.20006 in kB 0.12312 0.63742 0.04553 0.00000 0.00000 -0.21600 external pressure = 0.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1483.94 direct lattice vectors reciprocal lattice vectors 19.794068440 0.000000000 -0.148461257 0.050555743 -0.062947285 0.004740932 9.897034220 7.943154357 -0.074230629 0.000000000 0.125894570 0.000000000 -0.885697999 0.000000000 9.444793338 0.000794678 0.000000000 0.105952964 length of vectors 19.794625184 12.690567272 9.486231188 0.080874720 0.125894570 0.105955944 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 -.149E-05 0.488E+02 0.127E+03 0.630E-11 -.491E+02 0.729E+00 -.136E-19 0.267E+00 0.464E-02 0.613E-06 -.416E-04 0.127E+03 0.149E-05 -.488E+02 -.127E+03 -.705E-11 0.491E+02 -.729E+00 0.136E-19 -.267E+00 -.464E-02 -.613E-06 0.416E-04 -.134E+03 0.833E-05 0.627E+02 0.133E+03 0.162E-10 -.625E+02 0.339E+00 -.847E-21 -.115E+00 -.295E-02 -.462E-06 -.428E-02 0.134E+03 -.833E-05 -.627E+02 -.133E+03 -.159E-10 0.625E+02 -.339E+00 0.847E-21 0.115E+00 0.295E-02 0.462E-06 0.428E-02 -.361E+02 -.756E+02 -.627E+02 0.356E+02 0.750E+02 0.632E+02 0.375E+00 0.582E+00 -.387E+00 0.281E-02 -.416E-02 0.199E-02 0.361E+02 -.756E+02 0.627E+02 -.356E+02 0.750E+02 -.632E+02 -.375E+00 0.582E+00 0.387E+00 -.281E-02 -.416E-02 -.199E-02 0.361E+02 0.756E+02 0.627E+02 -.356E+02 -.750E+02 -.632E+02 -.375E+00 -.582E+00 0.387E+00 -.281E-02 0.416E-02 -.199E-02 -.361E+02 0.756E+02 -.627E+02 0.356E+02 -.750E+02 0.632E+02 0.375E+00 -.582E+00 -.387E+00 0.281E-02 0.416E-02 0.199E-02 -.714E-12 0.268E-13 -.218E-11 0.322E-12 -.299E-12 -.217E-12 -.189E-28 0.000E+00 -.505E-28 -.263E-13 -.477E-12 0.246E-12 0.173E-13 0.912E-13 0.335E-13 0.786E-12 -.855E-12 -.555E-12 0.151E-27 0.000E+00 0.000E+00 -.802E-13 0.252E-12 -.121E-11 -.610E-13 -.308E-13 -.438E-13 -.854E-12 -.179E-12 -.599E-12 -.183E-27 0.000E+00 0.000E+00 -.108E-12 0.134E-12 0.823E-12 -.465E-12 -.471E-12 0.182E-11 -.226E-12 0.561E-12 0.379E-12 0.884E-28 0.000E+00 0.000E+00 0.348E-12 0.926E-13 0.112E-11 -.160E+01 -.406E+00 0.770E+00 0.146E+01 0.481E+00 -.963E+00 0.146E+00 -.986E-01 0.144E+00 0.218E-03 -.762E-03 -.296E-03 0.160E+01 -.406E+00 -.770E+00 -.146E+01 0.481E+00 0.963E+00 -.146E+00 -.986E-01 -.144E+00 -.218E-03 -.762E-03 0.296E-03 0.160E+01 0.406E+00 -.770E+00 -.146E+01 -.481E+00 0.963E+00 -.146E+00 0.986E-01 -.144E+00 -.218E-03 0.762E-03 0.296E-03 -.160E+01 0.406E+00 0.770E+00 0.146E+01 -.481E+00 -.963E+00 0.146E+00 0.986E-01 0.144E+00 0.218E-03 0.762E-03 -.296E-03 -.490E+02 0.269E+01 -.386E+01 0.480E+02 -.423E+01 0.437E+01 0.112E+01 0.160E+01 -.525E+00 0.585E-03 -.127E-02 -.198E-02 0.490E+02 0.269E+01 0.386E+01 -.480E+02 -.423E+01 -.437E+01 -.112E+01 0.160E+01 0.525E+00 -.585E-03 -.127E-02 0.198E-02 0.490E+02 -.269E+01 0.386E+01 -.480E+02 0.423E+01 -.437E+01 -.112E+01 -.160E+01 0.525E+00 -.585E-03 0.127E-02 0.198E-02 -.490E+02 -.269E+01 -.386E+01 0.480E+02 0.423E+01 0.437E+01 0.112E+01 -.160E+01 -.525E+00 0.585E-03 0.127E-02 -.198E-02 0.550E+02 0.186E+01 0.979E+01 -.575E+02 -.261E+00 -.101E+02 0.244E+01 -.167E+01 0.330E+00 0.123E-03 -.194E-02 0.123E-03 -.550E+02 0.186E+01 -.979E+01 0.575E+02 -.261E+00 0.101E+02 -.244E+01 -.167E+01 -.330E+00 -.124E-03 -.194E-02 -.123E-03 -.550E+02 -.186E+01 -.979E+01 0.575E+02 0.261E+00 0.101E+02 -.244E+01 0.167E+01 -.330E+00 -.123E-03 0.194E-02 -.123E-03 0.550E+02 -.186E+01 0.979E+01 -.575E+02 0.261E+00 -.101E+02 0.244E+01 0.167E+01 0.330E+00 0.124E-03 0.194E-02 0.123E-03 0.665E+01 0.366E-05 -.463E+02 -.699E+01 -.263E-11 0.466E+02 0.323E+00 0.542E-19 -.231E+00 -.278E-02 -.462E-06 -.623E-03 -.665E+01 -.366E-05 0.463E+02 0.699E+01 0.159E-11 -.466E+02 -.323E+00 -.542E-19 0.231E+00 0.278E-02 0.462E-06 0.623E-03 0.327E+02 0.211E-05 0.646E+02 -.333E+02 -.284E-11 -.651E+02 0.590E+00 -.542E-19 0.543E+00 -.721E-03 -.705E-06 -.289E-04 -.327E+02 -.211E-05 -.646E+02 0.333E+02 0.261E-11 0.651E+02 -.590E+00 0.542E-19 -.543E+00 0.721E-03 0.705E-06 0.289E-04 0.181E+02 -.776E+02 0.299E+02 -.185E+02 0.778E+02 -.303E+02 0.374E+00 -.789E-01 0.333E+00 0.185E-02 0.457E-04 0.141E-02 -.181E+02 -.776E+02 -.299E+02 0.185E+02 0.778E+02 0.303E+02 -.374E+00 -.789E-01 -.333E+00 -.185E-02 0.450E-04 -.141E-02 -.181E+02 0.776E+02 -.299E+02 0.185E+02 -.778E+02 0.303E+02 -.374E+00 0.789E-01 -.333E+00 -.185E-02 -.457E-04 -.141E-02 0.181E+02 0.776E+02 0.299E+02 -.185E+02 -.778E+02 -.303E+02 0.374E+00 0.789E-01 0.333E+00 0.185E-02 -.450E-04 0.141E-02 0.200E+02 -.224E+03 0.964E+02 -.300E+02 0.260E+03 -.116E+03 0.101E+02 -.360E+02 0.193E+02 0.150E-03 -.152E-02 -.874E-03 -.200E+02 -.224E+03 -.964E+02 0.300E+02 0.260E+03 0.116E+03 -.101E+02 -.360E+02 -.193E+02 -.150E-03 -.152E-02 0.875E-03 -.200E+02 0.224E+03 -.964E+02 0.300E+02 -.260E+03 0.116E+03 -.101E+02 0.360E+02 -.193E+02 -.150E-03 0.152E-02 0.874E-03 0.200E+02 0.224E+03 0.964E+02 -.300E+02 -.260E+03 -.116E+03 0.101E+02 0.360E+02 0.193E+02 0.150E-03 0.152E-02 -.875E-03 0.964E+01 0.225E+03 0.110E+03 -.171E+02 -.261E+03 -.132E+03 0.740E+01 0.366E+02 0.221E+02 0.292E-02 0.677E-03 -.114E-02 -.964E+01 0.225E+03 -.110E+03 0.171E+02 -.261E+03 0.132E+03 -.740E+01 0.366E+02 -.221E+02 -.292E-02 0.677E-03 0.114E-02 -.964E+01 -.225E+03 -.110E+03 0.171E+02 0.261E+03 0.132E+03 -.740E+01 -.366E+02 -.221E+02 -.292E-02 -.677E-03 0.114E-02 0.964E+01 -.225E+03 0.110E+03 -.171E+02 0.261E+03 -.132E+03 0.740E+01 -.366E+02 0.221E+02 0.292E-02 -.677E-03 -.114E-02 0.420E+02 0.925E+01 -.228E+03 -.569E+02 -.105E+02 0.269E+03 0.149E+02 0.120E+01 -.411E+02 0.487E-03 -.292E-02 0.754E-03 -.420E+02 0.925E+01 0.228E+03 0.569E+02 -.105E+02 -.269E+03 -.149E+02 0.120E+01 0.411E+02 -.488E-03 -.292E-02 -.753E-03 -.420E+02 -.925E+01 0.228E+03 0.569E+02 0.105E+02 -.269E+03 -.149E+02 -.120E+01 0.411E+02 -.487E-03 0.292E-02 -.754E-03 0.420E+02 -.925E+01 -.228E+03 -.569E+02 0.105E+02 0.269E+03 0.149E+02 -.120E+01 -.411E+02 0.488E-03 0.292E-02 0.753E-03 -.870E+01 -.198E+03 0.107E+03 0.673E+00 0.232E+03 -.125E+03 0.801E+01 -.345E+02 0.178E+02 0.255E-02 -.177E-02 -.843E-04 0.870E+01 -.198E+03 -.107E+03 -.673E+00 0.232E+03 0.125E+03 -.801E+01 -.345E+02 -.178E+02 -.255E-02 -.178E-02 0.844E-04 0.870E+01 0.198E+03 -.107E+03 -.673E+00 -.232E+03 0.125E+03 -.801E+01 0.345E+02 -.178E+02 -.255E-02 0.177E-02 0.843E-04 -.870E+01 0.198E+03 0.107E+03 0.673E+00 -.232E+03 -.125E+03 0.801E+01 0.345E+02 0.178E+02 0.255E-02 0.178E-02 -.844E-04 0.999E+01 0.195E+03 0.107E+03 -.211E+02 -.227E+03 -.124E+03 0.112E+02 0.315E+02 0.170E+02 -.135E-02 -.932E-03 -.873E-03 -.999E+01 0.195E+03 -.107E+03 0.211E+02 -.227E+03 0.124E+03 -.112E+02 0.315E+02 -.170E+02 0.135E-02 -.931E-03 0.873E-03 -.999E+01 -.195E+03 -.107E+03 0.211E+02 0.227E+03 0.124E+03 -.112E+02 -.315E+02 -.170E+02 0.135E-02 0.932E-03 0.873E-03 0.999E+01 -.195E+03 0.107E+03 -.211E+02 0.227E+03 -.124E+03 0.112E+02 -.315E+02 0.170E+02 -.135E-02 0.931E-03 -.873E-03 0.229E+02 -.501E+01 -.223E+03 -.358E+02 0.562E+01 0.263E+03 0.130E+02 -.576E+00 -.396E+02 -.236E-02 -.302E-03 -.184E-02 -.229E+02 -.501E+01 0.223E+03 0.358E+02 0.562E+01 -.263E+03 -.130E+02 -.576E+00 0.396E+02 0.236E-02 -.301E-03 0.184E-02 -.229E+02 0.501E+01 0.223E+03 0.358E+02 -.562E+01 -.263E+03 -.130E+02 0.576E+00 0.396E+02 0.236E-02 0.302E-03 0.184E-02 0.229E+02 0.501E+01 -.223E+03 -.358E+02 -.562E+01 0.263E+03 0.130E+02 0.576E+00 -.396E+02 -.236E-02 0.301E-03 -.184E-02 -.243E+03 -.468E+02 -.177E+02 0.283E+03 0.532E+02 0.229E+02 -.402E+02 -.637E+01 -.516E+01 0.319E-02 -.881E-03 0.113E-02 0.243E+03 -.468E+02 0.177E+02 -.283E+03 0.532E+02 -.229E+02 0.402E+02 -.637E+01 0.516E+01 -.319E-02 -.881E-03 -.113E-02 0.243E+03 0.468E+02 0.177E+02 -.283E+03 -.532E+02 -.229E+02 0.402E+02 0.637E+01 0.516E+01 -.319E-02 0.881E-03 -.113E-02 -.243E+03 0.468E+02 -.177E+02 0.283E+03 -.532E+02 0.229E+02 -.402E+02 0.637E+01 -.516E+01 0.319E-02 0.881E-03 0.113E-02 -.276E+03 0.235E+02 -.851E+00 0.323E+03 -.259E+02 0.145E+01 -.472E+02 0.242E+01 -.617E+00 -.285E-02 -.164E-02 -.583E-03 0.276E+03 0.235E+02 0.851E+00 -.323E+03 -.259E+02 -.145E+01 0.472E+02 0.242E+01 0.617E+00 0.285E-02 -.164E-02 0.584E-03 0.276E+03 -.235E+02 0.851E+00 -.323E+03 0.259E+02 -.145E+01 0.472E+02 -.242E+01 0.617E+00 0.285E-02 0.164E-02 0.583E-03 -.276E+03 -.235E+02 -.851E+00 0.323E+03 0.259E+02 0.145E+01 -.472E+02 -.242E+01 -.617E+00 -.285E-02 0.164E-02 -.584E-03 -.136E+02 0.153E-04 -.114E+03 -.256E+00 -.702E-11 0.816E+02 0.136E+02 0.000E+00 0.321E+02 0.240E-03 -.114E-06 -.326E-02 0.136E+02 -.153E-04 0.114E+03 0.256E+00 -.585E-12 -.816E+02 -.136E+02 0.000E+00 -.321E+02 -.240E-03 0.114E-06 0.326E-02 0.231E-01 0.584E-05 -.996E+02 -.366E+01 -.563E-11 0.663E+02 0.370E+01 -.271E-19 0.333E+02 0.435E-03 -.108E-06 0.375E-03 -.231E-01 -.584E-05 0.996E+02 0.366E+01 0.334E-11 -.663E+02 -.370E+01 0.271E-19 -.333E+02 -.435E-03 0.108E-06 -.375E-03 0.239E+02 0.516E+02 -.282E+01 -.279E+02 -.191E+02 -.525E+01 0.414E+01 -.325E+02 0.815E+01 0.233E-02 -.266E-02 -.428E-03 -.239E+02 0.516E+02 0.282E+01 0.279E+02 -.191E+02 0.525E+01 -.414E+01 -.325E+02 -.815E+01 -.233E-02 -.266E-02 0.428E-03 -.239E+02 -.516E+02 0.282E+01 0.279E+02 0.191E+02 0.525E+01 -.414E+01 0.325E+02 -.815E+01 -.233E-02 0.266E-02 0.428E-03 0.239E+02 -.516E+02 -.282E+01 -.279E+02 0.191E+02 -.525E+01 0.414E+01 0.325E+02 0.815E+01 0.233E-02 0.266E-02 -.428E-03 0.209E+02 -.112E+03 0.129E+03 -.590E+02 0.108E+03 -.142E+03 0.381E+02 0.461E+01 0.133E+02 0.164E-02 -.101E-02 0.555E-02 -.209E+02 -.112E+03 -.129E+03 0.590E+02 0.108E+03 0.142E+03 -.381E+02 0.461E+01 -.133E+02 -.164E-02 -.101E-02 -.555E-02 -.209E+02 0.112E+03 -.129E+03 0.590E+02 -.108E+03 0.142E+03 -.381E+02 -.461E+01 -.133E+02 -.164E-02 0.101E-02 -.555E-02 0.209E+02 0.112E+03 0.129E+03 -.590E+02 -.108E+03 -.142E+03 0.381E+02 -.461E+01 0.133E+02 0.164E-02 0.101E-02 0.555E-02 0.229E+02 0.992E+02 0.107E+03 -.589E+02 -.859E+02 -.108E+03 0.360E+02 -.133E+02 0.758E+00 -.702E-02 -.403E-02 0.365E-02 -.229E+02 0.992E+02 -.107E+03 0.589E+02 -.859E+02 0.108E+03 -.360E+02 -.133E+02 -.758E+00 0.702E-02 -.403E-02 -.365E-02 -.229E+02 -.992E+02 -.107E+03 0.589E+02 0.859E+02 0.108E+03 -.360E+02 0.133E+02 -.758E+00 0.702E-02 0.403E-02 -.365E-02 0.229E+02 -.992E+02 0.107E+03 -.589E+02 0.859E+02 -.108E+03 0.360E+02 0.133E+02 0.758E+00 -.702E-02 0.403E-02 0.365E-02 -.211E+02 0.303E+02 -.264E+02 0.432E+02 -.859E+01 0.391E+02 -.221E+02 -.218E+02 -.127E+02 -.292E-02 0.776E-03 -.118E-02 0.211E+02 0.303E+02 0.264E+02 -.432E+02 -.859E+01 -.391E+02 0.221E+02 -.218E+02 0.127E+02 0.292E-02 0.776E-03 0.118E-02 0.211E+02 -.303E+02 0.264E+02 -.432E+02 0.859E+01 -.391E+02 0.221E+02 0.218E+02 0.127E+02 0.292E-02 -.776E-03 0.118E-02 -.211E+02 -.303E+02 -.264E+02 0.432E+02 0.859E+01 0.391E+02 -.221E+02 0.218E+02 -.127E+02 -.292E-02 -.776E-03 -.118E-02 0.331E+02 0.654E-05 -.516E+02 -.614E+02 -.774E-12 0.290E+02 0.283E+02 -.136E-19 0.225E+02 0.475E-02 0.201E-06 0.398E-02 -.331E+02 -.654E-05 0.516E+02 0.614E+02 0.148E-13 -.290E+02 -.283E+02 0.136E-19 -.225E+02 -.475E-02 -.201E-06 -.398E-02 -.731E+02 0.415E-05 -.345E+02 0.811E+02 -.154E-12 0.360E+02 -.789E+01 -.847E-21 -.140E+01 -.386E-03 -.292E-07 -.207E-03 0.731E+02 -.415E-05 0.345E+02 -.811E+02 -.106E-11 -.360E+02 0.789E+01 0.847E-21 0.140E+01 0.386E-03 0.292E-07 0.207E-03 0.313E+02 0.212E-05 -.917E+02 -.353E+02 -.216E-11 0.992E+02 0.402E+01 -.339E-20 -.745E+01 -.242E-03 -.499E-07 -.356E-04 -.313E+02 -.212E-05 0.917E+02 0.353E+02 0.155E-11 -.992E+02 -.402E+01 0.339E-20 0.745E+01 0.242E-03 0.499E-07 0.356E-04 -.524E+02 -.164E-05 -.383E+02 0.590E+02 -.648E-12 0.412E+02 -.665E+01 0.000E+00 -.296E+01 -.118E-03 0.205E-07 -.854E-04 0.524E+02 0.164E-05 0.383E+02 -.590E+02 0.323E-12 -.412E+02 0.665E+01 0.000E+00 0.296E+01 0.118E-03 -.205E-07 0.854E-04 0.485E+02 0.164E-05 -.867E+02 -.538E+02 -.117E-11 0.933E+02 0.526E+01 0.000E+00 -.661E+01 -.400E-03 -.270E-07 0.248E-03 -.485E+02 -.164E-05 0.867E+02 0.538E+02 0.701E-12 -.933E+02 -.526E+01 0.000E+00 0.661E+01 0.400E-03 0.270E-07 -.248E-03 -.337E+02 0.299E+02 -.475E+02 0.379E+02 -.320E+02 0.525E+02 -.419E+01 0.214E+01 -.507E+01 -.802E-04 -.238E-03 -.945E-04 0.337E+02 0.299E+02 0.475E+02 -.379E+02 -.320E+02 -.525E+02 0.419E+01 0.214E+01 0.507E+01 0.802E-04 -.237E-03 0.945E-04 0.337E+02 -.299E+02 0.475E+02 -.379E+02 0.320E+02 -.525E+02 0.419E+01 -.214E+01 0.507E+01 0.802E-04 0.238E-03 0.945E-04 -.337E+02 -.299E+02 -.475E+02 0.379E+02 0.320E+02 0.525E+02 -.419E+01 -.214E+01 -.507E+01 -.802E-04 0.237E-03 -.945E-04 0.418E+02 0.632E+02 0.227E+02 -.461E+02 -.692E+02 -.250E+02 0.430E+01 0.590E+01 0.229E+01 0.151E-03 -.376E-03 0.112E-03 -.418E+02 0.632E+02 -.227E+02 0.461E+02 -.692E+02 0.250E+02 -.430E+01 0.590E+01 -.229E+01 -.151E-03 -.376E-03 -.112E-03 -.418E+02 -.632E+02 -.227E+02 0.461E+02 0.692E+02 0.250E+02 -.430E+01 -.590E+01 -.229E+01 -.151E-03 0.376E-03 -.112E-03 0.418E+02 -.632E+02 0.227E+02 -.461E+02 0.692E+02 -.250E+02 0.430E+01 -.590E+01 0.229E+01 0.151E-03 0.376E-03 0.112E-03 -.596E+02 -.156E+02 0.509E+02 0.663E+02 0.147E+02 -.553E+02 -.659E+01 0.945E+00 0.448E+01 0.178E-03 -.197E-03 0.256E-03 0.596E+02 -.156E+02 -.509E+02 -.663E+02 0.147E+02 0.553E+02 0.659E+01 0.945E+00 -.448E+01 -.178E-03 -.197E-03 -.256E-03 0.596E+02 0.156E+02 -.509E+02 -.663E+02 -.147E+02 0.553E+02 0.659E+01 -.945E+00 -.448E+01 -.178E-03 0.197E-03 -.256E-03 -.596E+02 0.156E+02 0.509E+02 0.663E+02 -.147E+02 -.553E+02 -.659E+01 -.945E+00 0.448E+01 0.178E-03 0.197E-03 0.256E-03 -.298E+02 -.467E+02 -.250E+02 0.321E+02 0.502E+02 0.315E+02 -.236E+01 -.359E+01 -.660E+01 0.306E-03 -.349E-03 -.195E-03 0.298E+02 -.467E+02 0.250E+02 -.321E+02 0.502E+02 -.315E+02 0.236E+01 -.359E+01 0.660E+01 -.306E-03 -.349E-03 0.195E-03 0.298E+02 0.467E+02 0.250E+02 -.321E+02 -.502E+02 -.315E+02 0.236E+01 0.359E+01 0.660E+01 -.306E-03 0.349E-03 0.195E-03 -.298E+02 0.467E+02 -.250E+02 0.321E+02 -.502E+02 0.315E+02 -.236E+01 0.359E+01 -.660E+01 0.306E-03 0.349E-03 -.195E-03 -.480E+02 0.288E+02 0.670E+02 0.533E+02 -.296E+02 -.737E+02 -.514E+01 0.731E+00 0.663E+01 -.426E-04 -.453E-03 -.171E-03 0.480E+02 0.288E+02 -.670E+02 -.533E+02 -.296E+02 0.737E+02 0.514E+01 0.731E+00 -.663E+01 0.425E-04 -.453E-03 0.171E-03 0.480E+02 -.288E+02 -.670E+02 -.533E+02 0.296E+02 0.737E+02 0.514E+01 -.731E+00 -.663E+01 0.426E-04 0.453E-03 0.171E-03 -.480E+02 -.288E+02 0.670E+02 0.533E+02 0.296E+02 -.737E+02 -.514E+01 -.731E+00 0.663E+01 -.425E-04 0.453E-03 -.171E-03 -.332E+02 0.493E+02 -.218E+02 0.362E+02 -.531E+02 0.279E+02 -.298E+01 0.388E+01 -.616E+01 -.255E-03 -.368E-03 0.300E-03 0.332E+02 0.493E+02 0.218E+02 -.362E+02 -.531E+02 -.279E+02 0.298E+01 0.388E+01 0.616E+01 0.255E-03 -.368E-03 -.300E-03 0.332E+02 -.493E+02 0.218E+02 -.362E+02 0.531E+02 -.279E+02 0.298E+01 -.388E+01 0.616E+01 0.255E-03 0.368E-03 -.300E-03 -.332E+02 -.493E+02 -.218E+02 0.362E+02 0.531E+02 0.279E+02 -.298E+01 -.388E+01 -.616E+01 -.255E-03 0.368E-03 0.300E-03 -.183E+01 0.802E+02 -.130E+01 0.241E+01 -.879E+02 0.569E+00 -.599E+00 0.767E+01 0.744E+00 -.270E-03 -.377E-05 0.226E-04 0.183E+01 0.802E+02 0.130E+01 -.241E+01 -.879E+02 -.569E+00 0.599E+00 0.767E+01 -.744E+00 0.270E-03 -.367E-05 -.226E-04 0.183E+01 -.802E+02 0.130E+01 -.241E+01 0.879E+02 -.569E+00 0.599E+00 -.767E+01 -.744E+00 0.270E-03 0.377E-05 -.226E-04 -.183E+01 -.802E+02 -.130E+01 0.241E+01 0.879E+02 0.569E+00 -.599E+00 -.767E+01 0.744E+00 -.270E-03 0.367E-05 0.226E-04 0.455E+02 -.129E+02 0.206E+02 -.522E+02 0.147E+02 -.242E+02 0.679E+01 -.194E+01 0.361E+01 0.376E-04 -.128E-03 -.648E-04 -.455E+02 -.129E+02 -.206E+02 0.522E+02 0.147E+02 0.242E+02 -.679E+01 -.194E+01 -.361E+01 -.377E-04 -.128E-03 0.647E-04 -.455E+02 0.129E+02 -.206E+02 0.522E+02 -.147E+02 0.242E+02 -.679E+01 0.194E+01 -.361E+01 -.376E-04 0.128E-03 0.648E-04 0.455E+02 0.129E+02 0.206E+02 -.522E+02 -.147E+02 -.242E+02 0.679E+01 0.194E+01 0.361E+01 0.377E-04 0.128E-03 -.647E-04 -.595E+02 0.353E-05 0.150E+02 0.666E+02 0.102E-12 -.174E+02 -.708E+01 0.169E-20 0.244E+01 0.556E-03 0.407E-07 0.199E-03 0.595E+02 -.353E-05 -.150E+02 -.666E+02 -.191E-12 0.174E+02 0.708E+01 -.169E-20 -.244E+01 -.556E-03 -.407E-07 -.199E-03 0.120E+02 0.452E-06 -.791E+02 -.124E+02 0.298E-12 0.873E+02 0.346E+00 0.424E-21 -.814E+01 0.381E-03 0.460E-07 0.482E-03 -.120E+02 -.452E-06 0.791E+02 0.124E+02 0.308E-12 -.873E+02 -.346E+00 -.424E-21 0.814E+01 -.381E-03 -.460E-07 -.482E-03 ----------------------------------------------------------------------------------------------- -.109E-09 -.860E-10 0.199E-09 0.107E-12 -.693E-12 -.142E-12 0.169E-13 -.266E-13 -.711E-14 0.377E-11 0.922E-12 -.281E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44354 0.00000 3.93977 0.002828 0.000000 -0.030888 5.46483 0.00000 5.35656 -0.002828 0.000000 0.030888 2.91793 0.00000 8.64188 -0.006842 0.000000 0.024807 15.99044 0.00000 0.65445 0.006842 0.000000 -0.024807 22.92543 4.91532 7.77990 -0.008443 0.007301 -0.004241 15.77701 4.91532 1.36797 0.008443 0.007301 0.004241 5.87998 3.02783 1.44220 0.008443 -0.007301 0.004241 13.02839 3.02783 7.85413 -0.008443 -0.007301 -0.004241 9.45419 0.00000 4.64817 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50567 3.97158 4.68528 -0.000000 0.000000 0.000000 14.40270 3.97158 4.61105 -0.000000 0.000000 0.000000 19.61606 4.00978 2.19681 0.003521 -0.039151 -0.047908 19.08638 4.00978 6.95106 -0.003521 -0.039151 0.047908 9.18935 3.93338 7.02529 -0.003521 0.039151 0.047908 9.71902 3.93338 2.27104 0.003521 0.039151 -0.047908 21.25131 5.24990 4.71649 0.146765 0.046305 0.004135 17.45113 5.24990 4.43138 -0.146765 0.046305 -0.004135 7.55410 2.69326 4.50561 -0.146765 -0.046305 -0.004135 11.35427 2.69326 4.79073 0.146765 -0.046305 0.004135 16.98750 2.73652 9.23196 -0.011289 -0.073261 0.012997 21.71494 2.73652 -0.08409 0.011289 -0.073261 -0.012997 11.81791 5.20664 -0.00985 0.011289 0.073261 -0.012997 7.09046 5.20664 9.30619 -0.011289 0.073261 0.012997 3.94265 0.00000 2.45656 -0.017438 0.000000 -0.013051 14.96572 0.00000 6.83977 0.017438 0.000000 0.013051 2.14959 0.00000 5.53293 0.021264 0.000000 0.033477 16.75878 0.00000 3.76340 -0.021264 0.000000 -0.033477 23.34991 6.16332 1.15473 -0.015323 -0.007098 -0.010438 15.35253 6.16332 7.99314 0.015323 -0.007098 0.010438 5.45550 1.77984 8.06737 0.015323 0.007098 0.010438 13.45287 1.77984 1.22896 -0.015323 0.007098 -0.010438 20.36634 3.87611 8.52552 0.028245 0.030152 -0.032128 18.33610 3.87611 0.62235 -0.028245 0.030152 0.032128 8.43907 4.06705 0.69658 -0.028245 -0.030152 0.032128 10.46930 4.06705 8.59975 0.028245 -0.030152 -0.032128 20.87179 4.12980 3.82755 -0.057434 0.006389 -0.009391 17.83065 4.12980 5.32032 0.057434 0.006389 0.009391 7.93361 3.81336 5.39455 0.057434 -0.006389 0.009391 10.97476 3.81336 3.90178 -0.057434 -0.006389 -0.009391 20.64273 5.07904 6.04745 -0.021893 0.010360 0.013150 18.05971 5.07904 3.10042 0.021893 0.010360 -0.013150 8.16268 2.86411 3.17465 0.021893 -0.010360 -0.013150 10.74569 2.86411 6.12168 -0.021893 -0.010360 0.013150 20.82497 6.55269 4.10281 -0.067124 -0.048501 -0.031098 17.87747 6.55269 5.04506 0.067124 -0.048501 0.031098 7.98043 1.39047 5.11929 0.067124 0.048501 0.031098 10.92794 1.39047 4.17705 -0.067124 0.048501 -0.031098 20.29319 1.45713 8.75240 0.024927 -0.028063 0.046127 18.40925 1.45713 0.39547 -0.024927 -0.028063 -0.046127 8.51222 6.48602 0.46971 -0.024927 0.028063 -0.046127 10.39615 6.48602 8.82663 0.024927 0.028063 0.046127 21.18450 2.91248 1.29439 -0.018535 0.014878 0.099571 17.51794 2.91248 7.85348 0.018535 0.014878 -0.099571 7.62091 5.03068 7.92771 0.018535 -0.014878 -0.099571 11.28746 5.03068 1.36862 -0.018535 -0.014878 0.099571 22.73553 5.32257 4.85588 0.030108 -0.021676 -0.011189 15.96691 5.32257 4.29199 -0.030108 -0.021676 0.011189 6.06988 2.62058 4.36622 -0.030108 0.021676 0.011189 12.83849 2.62058 4.93011 0.030108 0.021676 -0.011189 3.38997 2.66229 0.06957 -0.042898 0.018538 0.013048 15.51840 2.66229 9.22676 0.042898 0.018538 -0.013048 25.41544 5.28087 9.15253 0.042898 -0.018538 -0.013048 13.28700 5.28087 -0.00466 -0.042898 -0.018538 0.013048 0.81891 0.00000 1.90294 -0.212994 0.000000 -0.055063 18.08946 0.00000 7.39340 0.212994 0.000000 0.055063 9.97564 0.00000 6.61362 0.050420 0.000000 -0.040584 8.93273 0.00000 2.68271 -0.050420 0.000000 0.040584 3.57289 2.69216 6.00584 0.035289 -0.002788 0.060069 15.33548 2.69216 3.29049 -0.035289 -0.002788 -0.060069 25.23251 5.25100 3.21626 -0.035289 0.002788 -0.060069 13.46992 5.25100 5.93161 0.035289 0.002788 0.060069 20.34699 5.80251 1.43233 0.019864 0.004953 0.095110 18.35545 5.80251 7.71554 -0.019864 0.004953 -0.095110 8.45842 2.14064 7.78977 -0.019864 -0.004953 -0.095110 10.44996 2.14064 1.50656 0.019864 -0.004953 0.095110 19.72148 2.19471 6.16537 -0.012099 -0.018003 0.041756 18.98096 2.19471 2.98250 0.012099 -0.018003 -0.041756 9.08393 5.74844 3.05673 0.012099 0.018003 -0.041756 9.82444 5.74844 6.23960 -0.012099 0.018003 0.041756 3.60812 3.00316 3.11651 -0.042099 -0.021637 -0.017275 15.30025 3.00316 6.17982 0.042099 -0.021637 0.017275 25.19728 4.94000 6.10559 0.042099 0.021637 0.017275 13.50516 4.94000 3.04228 -0.042099 0.021637 -0.017275 12.19831 0.00000 7.94731 -0.019707 0.000000 -0.053739 6.71006 0.00000 1.34903 0.019707 0.000000 0.053739 1.78309 0.00000 2.08985 0.068462 0.000000 0.029013 17.12528 0.00000 7.20648 -0.068462 0.000000 -0.029013 0.36853 0.00000 2.76420 0.050610 0.000000 0.044650 18.53984 0.00000 6.53213 -0.050610 0.000000 -0.044650 10.88423 0.00000 7.03289 -0.021986 0.000000 -0.025497 8.02414 0.00000 2.26345 0.021986 0.000000 0.025497 9.37409 0.00000 7.37570 -0.050872 0.000000 -0.003969 9.53428 0.00000 1.92064 0.050872 0.000000 0.003969 4.17909 2.35518 6.73870 -0.044231 0.061456 -0.032740 14.72928 2.35518 2.55763 0.044231 0.061456 0.032740 24.62631 5.58798 2.48340 0.044231 -0.061456 0.032740 14.07613 5.58798 6.66447 -0.044231 -0.061456 -0.032740 3.02896 1.91399 5.71973 0.007452 -0.030982 0.026158 15.87942 1.91399 3.57660 -0.007452 -0.030982 -0.026158 25.77645 6.02916 3.50237 -0.007452 0.030982 -0.026158 12.92599 6.02916 5.64550 0.007452 0.030982 0.026158 21.16840 5.68906 0.90071 -0.016609 0.007208 0.027486 17.53404 5.68906 8.24716 0.016609 0.007208 -0.027486 7.63700 2.25410 8.32139 0.016609 -0.007208 -0.027486 11.27137 2.25410 0.97494 -0.016609 -0.007208 0.027486 20.66393 6.24881 2.25612 -0.052278 -0.039110 -0.036788 18.03851 6.24881 6.89175 0.052278 -0.039110 0.036788 8.14148 1.69434 6.96598 0.052278 0.039110 0.036788 10.76689 1.69434 2.33035 -0.052278 0.039110 -0.036788 20.33313 2.10658 5.41295 0.079840 0.025620 -0.050515 18.36931 2.10658 3.73492 -0.079840 0.025620 0.050515 8.47228 5.83657 3.80915 -0.079840 -0.025620 0.050515 10.43610 5.83657 5.48718 0.079840 -0.025620 -0.050515 20.11944 1.70457 6.92699 -0.056049 -0.003240 -0.049783 18.58300 1.70457 2.22088 0.056049 -0.003240 0.049783 8.68597 6.23858 2.29512 0.056049 0.003240 0.049783 10.22240 6.23858 7.00122 -0.056049 0.003240 -0.049783 3.67708 2.02095 3.01607 0.000358 0.015230 0.022282 15.23129 2.02095 6.28026 -0.000358 0.015230 -0.022282 25.12833 5.92220 6.20603 -0.000358 -0.015230 -0.022282 13.57411 5.92220 2.94184 0.000358 -0.015230 0.022282 22.55384 3.23161 2.51502 0.058496 -0.033987 0.030988 16.14860 3.23161 6.63285 -0.058496 -0.033987 -0.030988 6.25157 4.71155 6.70708 -0.058496 0.033987 -0.030988 12.65680 4.71155 2.58925 0.058496 0.033987 0.030988 13.14491 0.00000 7.65072 0.043376 0.000000 0.001276 5.76346 0.00000 1.64561 -0.043376 0.000000 -0.001276 12.18109 0.00000 8.92764 0.020599 0.000000 0.049097 6.72728 0.00000 0.36869 -0.020599 0.000000 -0.049097 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0697997407 eV energy without entropy= -689.0697997407 energy(sigma->0) = -689.06979974 d Force = 0.3713284E-02[-0.146E-03, 0.757E-02] d Energy = 0.3821226E-02-0.108E-03 d Force =-0.7186448E+01[-0.718E+01,-0.719E+01] d Ewald =-0.6531056E+01-0.655E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2670498E-02 (-0.1629060E+00) number of electron 560.0000034 magnetization augmentation part 35.1111154 magnetization free energy = -0.676312093507E+03 energy without entropy= -0.676312093507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3317168E-02 (-0.3809908E-02) number of electron 560.0000034 magnetization augmentation part 35.1104181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9677 0.9677 free energy = -0.676315410674E+03 energy without entropy= -0.676315410674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2029567E-03 (-0.7193337E-04) number of electron 560.0000034 magnetization augmentation part 35.1090603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4774 1.0374 1.9173 free energy = -0.676315207718E+03 energy without entropy= -0.676315207718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3936764E-04 (-0.4322959E-04) number of electron 560.0000034 magnetization augmentation part 35.1086938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4527 2.2808 1.0386 1.0386 free energy = -0.676315168350E+03 energy without entropy= -0.676315168350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2191708E-05 (-0.8126016E-05) number of electron 560.0000034 magnetization augmentation part 35.1086938 magnetization free energy = -0.676315170542E+03 energy without entropy= -0.676315170542E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2424 2 -35.2424 3 -34.9571 4 -34.9571 5 -34.8156 6 -34.8156 7 -34.8156 8 -34.8156 9 -38.8242 10 -38.9861 11 -38.8170 12 -38.8170 13 -38.8370 14 -38.8370 15 -38.8370 16 -38.8370 17 -94.9748 18 -94.9748 19 -94.9748 20 -94.9748 21 -94.7240 22 -94.7240 23 -94.7240 24 -94.7240 25 -93.7364 26 -93.7364 27 -93.1873 28 -93.1873 29 -93.0422 30 -93.0422 31 -93.0422 32 -93.0422 33 -74.3057 34 -74.3057 35 -74.3057 36 -74.3057 37 -74.5028 38 -74.5028 39 -74.5028 40 -74.5028 41 -74.4737 42 -74.4737 43 -74.4737 44 -74.4737 45 -74.6327 46 -74.6327 47 -74.6327 48 -74.6327 49 -74.4808 50 -74.4808 51 -74.4808 52 -74.4808 53 -74.3667 54 -74.3667 55 -74.3667 56 -74.3667 57 -74.5526 58 -74.5526 59 -74.5526 60 -74.5526 61 -74.0648 62 -74.0648 63 -74.0648 64 -74.0648 65 -74.9374 66 -74.9374 67 -74.5635 68 -74.5635 69 -74.8944 70 -74.8944 71 -74.8944 72 -74.8944 73 -74.8150 74 -74.8150 75 -74.8150 76 -74.8150 77 -75.0828 78 -75.0828 79 -75.0828 80 -75.0828 81 -74.9483 82 -74.9483 83 -74.9483 84 -74.9483 85 -74.8550 86 -74.8550 87 -38.4337 88 -38.4337 89 -38.8139 90 -38.8139 91 -37.7157 92 -37.7157 93 -38.6664 94 -38.6664 95 -38.0178 96 -38.0178 97 -38.0178 98 -38.0178 99 -38.3677 100 -38.3677 101 -38.3677 102 -38.3677 103 -38.2686 104 -38.2685 105 -38.2686 106 -38.2685 107 -38.3980 108 -38.3980 109 -38.3980 110 -38.3980 111 -38.8268 112 -38.8268 113 -38.8268 114 -38.8268 115 -38.5005 116 -38.5005 117 -38.5005 118 -38.5005 119 -38.4564 120 -38.4563 121 -38.4564 122 -38.4563 123 -38.2637 124 -38.2638 125 -38.2637 126 -38.2638 127 -38.3579 128 -38.3579 129 -38.4963 130 -38.4963 E-fermi : -0.0135 XC(G=0): -8.6858 alpha+bet : -7.9386 Fermi energy: -0.0134570225 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9676 2.00000 2 -27.9676 2.00000 3 -27.6964 2.00000 4 -27.6964 2.00000 5 -27.5524 2.00000 6 -27.5523 2.00000 7 -27.5456 2.00000 8 -27.5455 2.00000 9 -23.4359 2.00000 10 -23.4257 2.00000 11 -23.3718 2.00000 12 -23.3677 2.00000 13 -23.1546 2.00000 14 -23.1494 2.00000 15 -23.0909 2.00000 16 -23.0863 2.00000 17 -19.8571 2.00000 18 -19.8201 2.00000 19 -19.8070 2.00000 20 -19.7725 2.00000 21 -19.7442 2.00000 22 -19.7162 2.00000 23 -19.7141 2.00000 24 -19.7103 2.00000 25 -19.6397 2.00000 26 -19.6350 2.00000 27 -19.5881 2.00000 28 -19.5788 2.00000 29 -19.5788 2.00000 30 -19.5706 2.00000 31 -19.5525 2.00000 32 -19.5511 2.00000 33 -19.4999 2.00000 34 -19.4975 2.00000 35 -19.4619 2.00000 36 -19.4545 2.00000 37 -19.2769 2.00000 38 -19.2344 2.00000 39 -19.2011 2.00000 40 -19.1971 2.00000 41 -19.1915 2.00000 42 -19.1845 2.00000 43 -19.1765 2.00000 44 -19.1598 2.00000 45 -19.1543 2.00000 46 -19.1161 2.00000 47 -19.0835 2.00000 48 -19.0631 2.00000 49 -19.0426 2.00000 50 -19.0195 2.00000 51 -18.9921 2.00000 52 -18.9621 2.00000 53 -18.9586 2.00000 54 -18.9506 2.00000 55 -18.9047 2.00000 56 -18.8974 2.00000 57 -18.8915 2.00000 58 -18.8872 2.00000 59 -18.8555 2.00000 60 -18.8320 2.00000 61 -18.7946 2.00000 62 -18.7667 2.00000 63 -13.4092 2.00000 64 -13.4075 2.00000 65 -12.8271 2.00000 66 -12.8207 2.00000 67 -12.7633 2.00000 68 -12.7599 2.00000 69 -12.6761 2.00000 70 -12.6726 2.00000 71 -11.4869 2.00000 72 -11.4867 2.00000 73 -11.4754 2.00000 74 -11.4733 2.00000 75 -11.4396 2.00000 76 -11.4395 2.00000 77 -11.2309 2.00000 78 -11.2294 2.00000 79 -11.2019 2.00000 80 -11.1973 2.00000 81 -11.1890 2.00000 82 -11.1888 2.00000 83 -11.1382 2.00000 84 -11.1288 2.00000 85 -11.1055 2.00000 86 -11.0987 2.00000 87 -11.0731 2.00000 88 -11.0697 2.00000 89 -11.0503 2.00000 90 -11.0446 2.00000 91 -11.0443 2.00000 92 -11.0406 2.00000 93 -11.0288 2.00000 94 -11.0278 2.00000 95 -9.4454 2.00000 96 -9.2720 2.00000 97 -9.2546 2.00000 98 -9.0992 2.00000 99 -9.0687 2.00000 100 -8.8600 2.00000 101 -8.8457 2.00000 102 -8.6924 2.00000 103 -7.9397 2.00000 104 -7.7785 2.00000 105 -7.7586 2.00000 106 -7.6624 2.00000 107 -7.6357 2.00000 108 -7.6244 2.00000 109 -7.6001 2.00000 110 -7.5903 2.00000 111 -7.5374 2.00000 112 -7.4860 2.00000 113 -7.4822 2.00000 114 -7.4619 2.00000 115 -7.3991 2.00000 116 -7.3794 2.00000 117 -7.3788 2.00000 118 -7.3506 2.00000 119 -7.3179 2.00000 120 -7.3018 2.00000 121 -7.2894 2.00000 122 -7.2506 2.00000 123 -7.1774 2.00000 124 -7.0487 2.00000 125 -7.0192 2.00000 126 -6.9570 2.00000 127 -6.9479 2.00000 128 -6.8598 2.00000 129 -6.7699 2.00000 130 -6.7618 2.00000 131 -6.6465 2.00000 132 -6.6442 2.00000 133 -6.6346 2.00000 134 -6.5774 2.00000 135 -6.5691 2.00000 136 -6.4676 2.00000 137 -6.3795 2.00000 138 -6.3751 2.00000 139 -6.3283 2.00000 140 -6.2359 2.00000 141 -6.2317 2.00000 142 -6.2126 2.00000 143 -6.0830 2.00000 144 -6.0747 2.00000 145 -5.9688 2.00000 146 -5.9616 2.00000 147 -5.7693 2.00000 148 -5.7298 2.00000 149 -5.3129 2.00000 150 -5.2708 2.00000 151 -5.1270 2.00000 152 -5.0982 2.00000 153 -4.9039 2.00000 154 -4.8558 2.00000 155 -4.8398 2.00000 156 -4.7905 2.00000 157 -4.7354 2.00000 158 -4.6276 2.00000 159 -4.5155 2.00000 160 -4.5134 2.00000 161 -4.5128 2.00000 162 -4.4332 2.00000 163 -4.3867 2.00000 164 -4.3318 2.00000 165 -4.3272 2.00000 166 -4.2749 2.00000 167 -4.1531 2.00000 168 -4.1405 2.00000 169 -3.7670 2.00000 170 -3.7454 2.00000 171 -3.7309 2.00000 172 -3.6581 2.00000 173 -3.6275 2.00000 174 -3.5970 2.00000 175 -3.5221 2.00000 176 -3.4999 2.00000 177 -3.4580 2.00000 178 -3.4247 2.00000 179 -3.4013 2.00000 180 -3.3305 2.00000 181 -3.2689 2.00000 182 -3.2689 2.00000 183 -3.2584 2.00000 184 -3.2459 2.00000 185 -3.1833 2.00000 186 -3.1825 2.00000 187 -3.1636 2.00000 188 -3.1257 2.00000 189 -3.1248 2.00000 190 -3.0860 2.00000 191 -3.0525 2.00000 192 -2.9853 2.00000 193 -2.9589 2.00000 194 -2.9345 2.00000 195 -2.9111 2.00000 196 -2.8472 2.00000 197 -2.8382 2.00000 198 -2.8283 2.00000 199 -2.8217 2.00000 200 -2.7646 2.00000 201 -2.7550 2.00000 202 -2.6696 2.00000 203 -2.6044 2.00000 204 -2.6009 2.00000 205 -2.5644 2.00000 206 -2.5508 2.00000 207 -2.5343 2.00000 208 -2.5006 2.00000 209 -2.4085 2.00000 210 -2.3947 2.00000 211 -2.2906 2.00000 212 -2.2556 2.00000 213 -2.2253 2.00000 214 -2.2072 2.00000 215 -2.1585 2.00000 216 -2.1466 2.00000 217 -2.1341 2.00000 218 -2.0947 2.00000 219 -2.0360 2.00000 220 -1.9984 2.00000 221 -1.9617 2.00000 222 -1.9437 2.00000 223 -1.9049 2.00000 224 -1.7989 2.00000 225 -1.7526 2.00000 226 -1.7448 2.00000 227 -1.7163 2.00000 228 -1.6832 2.00000 229 -1.5697 2.00000 230 -1.5640 2.00000 231 -1.5239 2.00000 232 -1.5061 2.00000 233 -1.4864 2.00000 234 -1.4852 2.00000 235 -1.3405 2.00000 236 -1.3221 2.00000 237 -1.2790 2.00000 238 -1.2562 2.00000 239 -1.2072 2.00000 240 -1.1971 2.00000 241 -1.1877 2.00000 242 -1.1668 2.00000 243 -1.1480 2.00000 244 -1.1366 2.00000 245 -1.1214 2.00000 246 -1.0855 2.00000 247 -1.0634 2.00000 248 -1.0399 2.00000 249 -1.0328 2.00000 250 -1.0263 2.00000 251 -1.0098 2.00000 252 -0.9781 2.00000 253 -0.9429 2.00000 254 -0.9361 2.00000 255 -0.9359 2.00000 256 -0.9234 2.00000 257 -0.8879 2.00000 258 -0.8839 2.00000 259 -0.8765 2.00000 260 -0.8760 2.00000 261 -0.8493 2.00000 262 -0.8319 2.00000 263 -0.8134 2.00000 264 -0.8018 2.00000 265 -0.7798 2.00000 266 -0.7723 2.00000 267 -0.7478 2.00000 268 -0.7257 2.00000 269 -0.7185 2.00000 270 -0.7069 2.00000 271 -0.6472 2.00000 272 -0.6327 2.00000 273 -0.6254 2.00000 274 -0.6119 2.00000 275 -0.5741 2.00000 276 -0.5615 2.00000 277 -0.5535 2.00000 278 -0.5377 2.00000 279 -0.3064 2.00000 280 -0.3006 2.00000 281 4.6903 0.00000 282 5.8288 0.00000 283 6.0477 0.00000 284 6.3495 0.00000 285 6.4787 0.00000 286 6.6290 0.00000 287 6.6968 0.00000 288 6.7202 0.00000 289 6.8682 0.00000 290 6.9637 0.00000 291 7.0704 0.00000 292 7.1126 0.00000 293 7.1396 0.00000 294 7.2512 0.00000 295 7.2840 0.00000 296 7.3422 0.00000 297 7.3649 0.00000 298 7.4912 0.00000 299 7.5508 0.00000 300 7.6540 0.00000 301 7.6698 0.00000 302 7.7064 0.00000 303 7.7388 0.00000 304 7.7788 0.00000 305 7.8050 0.00000 306 7.8583 0.00000 307 7.8866 0.00000 308 7.9128 0.00000 309 7.9476 0.00000 310 8.0198 0.00000 311 8.0523 0.00000 312 8.0773 0.00000 313 8.0946 0.00000 314 8.1325 0.00000 315 8.1454 0.00000 316 8.1622 0.00000 317 8.2034 0.00000 318 8.2054 0.00000 319 8.2292 0.00000 320 8.2528 0.00000 321 8.2708 0.00000 322 8.3412 0.00000 323 8.3527 0.00000 324 8.4400 0.00000 325 8.4449 0.00000 326 8.4634 0.00000 327 8.5004 0.00000 328 8.5385 0.00000 329 8.5847 0.00000 330 8.6486 0.00000 331 8.6582 0.00000 332 8.6814 0.00000 333 8.6858 0.00000 334 8.7308 0.00000 335 8.7401 0.00000 336 8.7824 0.00000 337 8.8171 0.00000 338 8.8385 0.00000 339 8.9098 0.00000 340 8.9207 0.00000 341 8.9362 0.00000 342 8.9898 0.00000 343 8.9981 0.00000 344 9.0125 0.00000 345 9.0328 0.00000 346 9.0663 0.00000 347 9.1204 0.00000 348 9.1487 0.00000 349 9.1551 0.00000 350 9.1935 0.00000 351 9.2343 0.00000 352 9.3111 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9676 2.00000 2 -27.9676 2.00000 3 -27.6964 2.00000 4 -27.6964 2.00000 5 -27.5524 2.00000 6 -27.5524 2.00000 7 -27.5456 2.00000 8 -27.5456 2.00000 9 -23.4352 2.00000 10 -23.4265 2.00000 11 -23.3726 2.00000 12 -23.3669 2.00000 13 -23.1551 2.00000 14 -23.1489 2.00000 15 -23.0903 2.00000 16 -23.0869 2.00000 17 -19.8568 2.00000 18 -19.8186 2.00000 19 -19.8074 2.00000 20 -19.7758 2.00000 21 -19.7378 2.00000 22 -19.7235 2.00000 23 -19.7151 2.00000 24 -19.7055 2.00000 25 -19.6399 2.00000 26 -19.6376 2.00000 27 -19.5899 2.00000 28 -19.5841 2.00000 29 -19.5764 2.00000 30 -19.5593 2.00000 31 -19.5560 2.00000 32 -19.5523 2.00000 33 -19.4989 2.00000 34 -19.4987 2.00000 35 -19.4583 2.00000 36 -19.4579 2.00000 37 -19.2748 2.00000 38 -19.2365 2.00000 39 -19.2008 2.00000 40 -19.1963 2.00000 41 -19.1951 2.00000 42 -19.1857 2.00000 43 -19.1781 2.00000 44 -19.1607 2.00000 45 -19.1538 2.00000 46 -19.1146 2.00000 47 -19.0787 2.00000 48 -19.0544 2.00000 49 -19.0466 2.00000 50 -19.0255 2.00000 51 -18.9915 2.00000 52 -18.9633 2.00000 53 -18.9585 2.00000 54 -18.9506 2.00000 55 -18.9056 2.00000 56 -18.8965 2.00000 57 -18.8905 2.00000 58 -18.8874 2.00000 59 -18.8558 2.00000 60 -18.8318 2.00000 61 -18.7945 2.00000 62 -18.7670 2.00000 63 -13.4084 2.00000 64 -13.4083 2.00000 65 -12.8244 2.00000 66 -12.8237 2.00000 67 -12.7620 2.00000 68 -12.7612 2.00000 69 -12.6744 2.00000 70 -12.6740 2.00000 71 -11.4871 2.00000 72 -11.4867 2.00000 73 -11.4748 2.00000 74 -11.4739 2.00000 75 -11.4396 2.00000 76 -11.4394 2.00000 77 -11.2302 2.00000 78 -11.2301 2.00000 79 -11.2007 2.00000 80 -11.2003 2.00000 81 -11.1886 2.00000 82 -11.1881 2.00000 83 -11.1339 2.00000 84 -11.1338 2.00000 85 -11.1018 2.00000 86 -11.1017 2.00000 87 -11.0714 2.00000 88 -11.0713 2.00000 89 -11.0485 2.00000 90 -11.0482 2.00000 91 -11.0418 2.00000 92 -11.0416 2.00000 93 -11.0284 2.00000 94 -11.0284 2.00000 95 -9.4328 2.00000 96 -9.3105 2.00000 97 -9.2345 2.00000 98 -9.1148 2.00000 99 -9.0180 2.00000 100 -8.9227 2.00000 101 -8.7980 2.00000 102 -8.7090 2.00000 103 -7.9258 2.00000 104 -7.8141 2.00000 105 -7.7590 2.00000 106 -7.6389 2.00000 107 -7.6339 2.00000 108 -7.6152 2.00000 109 -7.5977 2.00000 110 -7.5958 2.00000 111 -7.5344 2.00000 112 -7.5277 2.00000 113 -7.4388 2.00000 114 -7.4268 2.00000 115 -7.4121 2.00000 116 -7.3856 2.00000 117 -7.3743 2.00000 118 -7.3681 2.00000 119 -7.3169 2.00000 120 -7.3157 2.00000 121 -7.2720 2.00000 122 -7.2548 2.00000 123 -7.1488 2.00000 124 -7.0650 2.00000 125 -7.0070 2.00000 126 -7.0048 2.00000 127 -6.9532 2.00000 128 -6.9120 2.00000 129 -6.7359 2.00000 130 -6.7247 2.00000 131 -6.6831 2.00000 132 -6.6441 2.00000 133 -6.6004 2.00000 134 -6.5920 2.00000 135 -6.5290 2.00000 136 -6.4645 2.00000 137 -6.4157 2.00000 138 -6.3893 2.00000 139 -6.3045 2.00000 140 -6.2485 2.00000 141 -6.2240 2.00000 142 -6.2178 2.00000 143 -6.0784 2.00000 144 -6.0770 2.00000 145 -5.9698 2.00000 146 -5.9582 2.00000 147 -5.7591 2.00000 148 -5.7401 2.00000 149 -5.2989 2.00000 150 -5.2807 2.00000 151 -5.1467 2.00000 152 -5.0936 2.00000 153 -4.8908 2.00000 154 -4.8677 2.00000 155 -4.8346 2.00000 156 -4.7498 2.00000 157 -4.7169 2.00000 158 -4.6833 2.00000 159 -4.5361 2.00000 160 -4.5122 2.00000 161 -4.4475 2.00000 162 -4.4351 2.00000 163 -4.3781 2.00000 164 -4.3757 2.00000 165 -4.3088 2.00000 166 -4.3015 2.00000 167 -4.1618 2.00000 168 -4.1385 2.00000 169 -3.7760 2.00000 170 -3.7615 2.00000 171 -3.7088 2.00000 172 -3.6599 2.00000 173 -3.6288 2.00000 174 -3.5724 2.00000 175 -3.5553 2.00000 176 -3.4929 2.00000 177 -3.4720 2.00000 178 -3.4413 2.00000 179 -3.3672 2.00000 180 -3.3611 2.00000 181 -3.2750 2.00000 182 -3.2583 2.00000 183 -3.2464 2.00000 184 -3.2205 2.00000 185 -3.1826 2.00000 186 -3.1675 2.00000 187 -3.1639 2.00000 188 -3.1450 2.00000 189 -3.1222 2.00000 190 -3.0826 2.00000 191 -3.0574 2.00000 192 -2.9668 2.00000 193 -2.9595 2.00000 194 -2.9218 2.00000 195 -2.9104 2.00000 196 -2.8902 2.00000 197 -2.8721 2.00000 198 -2.8392 2.00000 199 -2.7997 2.00000 200 -2.7545 2.00000 201 -2.6979 2.00000 202 -2.6925 2.00000 203 -2.6072 2.00000 204 -2.5864 2.00000 205 -2.5643 2.00000 206 -2.5574 2.00000 207 -2.5190 2.00000 208 -2.5049 2.00000 209 -2.4215 2.00000 210 -2.3897 2.00000 211 -2.2787 2.00000 212 -2.2773 2.00000 213 -2.2069 2.00000 214 -2.1943 2.00000 215 -2.1717 2.00000 216 -2.1320 2.00000 217 -2.1308 2.00000 218 -2.0937 2.00000 219 -2.0772 2.00000 220 -2.0286 2.00000 221 -1.9479 2.00000 222 -1.9306 2.00000 223 -1.8773 2.00000 224 -1.8100 2.00000 225 -1.7529 2.00000 226 -1.7526 2.00000 227 -1.7130 2.00000 228 -1.7013 2.00000 229 -1.5617 2.00000 230 -1.5617 2.00000 231 -1.5182 2.00000 232 -1.5153 2.00000 233 -1.4920 2.00000 234 -1.4516 2.00000 235 -1.3400 2.00000 236 -1.3335 2.00000 237 -1.2842 2.00000 238 -1.2412 2.00000 239 -1.2232 2.00000 240 -1.1860 2.00000 241 -1.1851 2.00000 242 -1.1602 2.00000 243 -1.1540 2.00000 244 -1.1287 2.00000 245 -1.1140 2.00000 246 -1.0910 2.00000 247 -1.0864 2.00000 248 -1.0633 2.00000 249 -1.0137 2.00000 250 -1.0043 2.00000 251 -0.9952 2.00000 252 -0.9938 2.00000 253 -0.9748 2.00000 254 -0.9626 2.00000 255 -0.9175 2.00000 256 -0.9164 2.00000 257 -0.9024 2.00000 258 -0.8919 2.00000 259 -0.8704 2.00000 260 -0.8495 2.00000 261 -0.8455 2.00000 262 -0.8317 2.00000 263 -0.7951 2.00000 264 -0.7882 2.00000 265 -0.7798 2.00000 266 -0.7710 2.00000 267 -0.7597 2.00000 268 -0.7416 2.00000 269 -0.7141 2.00000 270 -0.7117 2.00000 271 -0.6847 2.00000 272 -0.6348 2.00000 273 -0.6337 2.00000 274 -0.6027 2.00000 275 -0.5661 2.00000 276 -0.5573 2.00000 277 -0.5522 2.00000 278 -0.5183 2.00000 279 -0.3146 2.00000 280 -0.3078 2.00000 281 5.0661 0.00000 282 5.1932 0.00000 283 6.1380 0.00000 284 6.2377 0.00000 285 6.5029 0.00000 286 6.6874 0.00000 287 6.7056 0.00000 288 6.7389 0.00000 289 6.9282 0.00000 290 6.9999 0.00000 291 7.1565 0.00000 292 7.2175 0.00000 293 7.2901 0.00000 294 7.2980 0.00000 295 7.3245 0.00000 296 7.3252 0.00000 297 7.3990 0.00000 298 7.5251 0.00000 299 7.5567 0.00000 300 7.6094 0.00000 301 7.6380 0.00000 302 7.6565 0.00000 303 7.7186 0.00000 304 7.7620 0.00000 305 7.7810 0.00000 306 7.8378 0.00000 307 7.9081 0.00000 308 7.9145 0.00000 309 7.9295 0.00000 310 7.9615 0.00000 311 7.9808 0.00000 312 8.0292 0.00000 313 8.0583 0.00000 314 8.0889 0.00000 315 8.1262 0.00000 316 8.1464 0.00000 317 8.1623 0.00000 318 8.2104 0.00000 319 8.2554 0.00000 320 8.2569 0.00000 321 8.3359 0.00000 322 8.3774 0.00000 323 8.3828 0.00000 324 8.4337 0.00000 325 8.4536 0.00000 326 8.5005 0.00000 327 8.5137 0.00000 328 8.5161 0.00000 329 8.5689 0.00000 330 8.5694 0.00000 331 8.5851 0.00000 332 8.6399 0.00000 333 8.6598 0.00000 334 8.7009 0.00000 335 8.7236 0.00000 336 8.7590 0.00000 337 8.8183 0.00000 338 8.8696 0.00000 339 8.8994 0.00000 340 8.9071 0.00000 341 8.9686 0.00000 342 8.9755 0.00000 343 8.9950 0.00000 344 9.0330 0.00000 345 9.0352 0.00000 346 9.0751 0.00000 347 9.1249 0.00000 348 9.1724 0.00000 349 9.1818 0.00000 350 9.1891 0.00000 351 9.2274 0.00000 352 9.2345 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9676 2.00000 2 -27.9676 2.00000 3 -27.6964 2.00000 4 -27.6964 2.00000 5 -27.5524 2.00000 6 -27.5523 2.00000 7 -27.5456 2.00000 8 -27.5455 2.00000 9 -23.4344 2.00000 10 -23.4273 2.00000 11 -23.3735 2.00000 12 -23.3661 2.00000 13 -23.1557 2.00000 14 -23.1484 2.00000 15 -23.0898 2.00000 16 -23.0875 2.00000 17 -19.8575 2.00000 18 -19.8200 2.00000 19 -19.8068 2.00000 20 -19.7709 2.00000 21 -19.7298 2.00000 22 -19.7246 2.00000 23 -19.7227 2.00000 24 -19.7098 2.00000 25 -19.6446 2.00000 26 -19.6351 2.00000 27 -19.5880 2.00000 28 -19.5792 2.00000 29 -19.5744 2.00000 30 -19.5682 2.00000 31 -19.5534 2.00000 32 -19.5516 2.00000 33 -19.5008 2.00000 34 -19.4971 2.00000 35 -19.4590 2.00000 36 -19.4574 2.00000 37 -19.2714 2.00000 38 -19.2385 2.00000 39 -19.2045 2.00000 40 -19.1966 2.00000 41 -19.1961 2.00000 42 -19.1854 2.00000 43 -19.1800 2.00000 44 -19.1613 2.00000 45 -19.1531 2.00000 46 -19.1130 2.00000 47 -19.0689 2.00000 48 -19.0500 2.00000 49 -19.0485 2.00000 50 -19.0343 2.00000 51 -18.9931 2.00000 52 -18.9629 2.00000 53 -18.9578 2.00000 54 -18.9511 2.00000 55 -18.9064 2.00000 56 -18.8954 2.00000 57 -18.8900 2.00000 58 -18.8878 2.00000 59 -18.8561 2.00000 60 -18.8316 2.00000 61 -18.7944 2.00000 62 -18.7672 2.00000 63 -13.4091 2.00000 64 -13.4076 2.00000 65 -12.8271 2.00000 66 -12.8210 2.00000 67 -12.7624 2.00000 68 -12.7604 2.00000 69 -12.6763 2.00000 70 -12.6721 2.00000 71 -11.4875 2.00000 72 -11.4865 2.00000 73 -11.4745 2.00000 74 -11.4741 2.00000 75 -11.4396 2.00000 76 -11.4394 2.00000 77 -11.2308 2.00000 78 -11.2295 2.00000 79 -11.2014 2.00000 80 -11.1983 2.00000 81 -11.1898 2.00000 82 -11.1885 2.00000 83 -11.1387 2.00000 84 -11.1282 2.00000 85 -11.1050 2.00000 86 -11.0999 2.00000 87 -11.0735 2.00000 88 -11.0693 2.00000 89 -11.0506 2.00000 90 -11.0442 2.00000 91 -11.0439 2.00000 92 -11.0412 2.00000 93 -11.0287 2.00000 94 -11.0281 2.00000 95 -9.4487 2.00000 96 -9.2620 2.00000 97 -9.2411 2.00000 98 -9.0894 2.00000 99 -9.0744 2.00000 100 -8.8945 2.00000 101 -8.8781 2.00000 102 -8.6458 2.00000 103 -7.9321 2.00000 104 -7.7949 2.00000 105 -7.7658 2.00000 106 -7.6727 2.00000 107 -7.6233 2.00000 108 -7.6214 2.00000 109 -7.6183 2.00000 110 -7.5789 2.00000 111 -7.5498 2.00000 112 -7.4626 2.00000 113 -7.4519 2.00000 114 -7.4310 2.00000 115 -7.4256 2.00000 116 -7.3947 2.00000 117 -7.3653 2.00000 118 -7.3553 2.00000 119 -7.2989 2.00000 120 -7.2959 2.00000 121 -7.2895 2.00000 122 -7.2732 2.00000 123 -7.1851 2.00000 124 -7.0677 2.00000 125 -7.0082 2.00000 126 -6.9670 2.00000 127 -6.9528 2.00000 128 -6.8748 2.00000 129 -6.7951 2.00000 130 -6.7720 2.00000 131 -6.6388 2.00000 132 -6.6366 2.00000 133 -6.5951 2.00000 134 -6.5705 2.00000 135 -6.5406 2.00000 136 -6.4766 2.00000 137 -6.4211 2.00000 138 -6.3877 2.00000 139 -6.3135 2.00000 140 -6.2372 2.00000 141 -6.2220 2.00000 142 -6.2126 2.00000 143 -6.0879 2.00000 144 -6.0706 2.00000 145 -5.9806 2.00000 146 -5.9442 2.00000 147 -5.7512 2.00000 148 -5.7494 2.00000 149 -5.3255 2.00000 150 -5.2342 2.00000 151 -5.1694 2.00000 152 -5.0888 2.00000 153 -4.9033 2.00000 154 -4.8901 2.00000 155 -4.7846 2.00000 156 -4.7555 2.00000 157 -4.7301 2.00000 158 -4.6453 2.00000 159 -4.5869 2.00000 160 -4.5065 2.00000 161 -4.4670 2.00000 162 -4.4045 2.00000 163 -4.3838 2.00000 164 -4.3385 2.00000 165 -4.3360 2.00000 166 -4.3143 2.00000 167 -4.1676 2.00000 168 -4.1356 2.00000 169 -3.7922 2.00000 170 -3.7365 2.00000 171 -3.7303 2.00000 172 -3.6643 2.00000 173 -3.6166 2.00000 174 -3.5972 2.00000 175 -3.5031 2.00000 176 -3.4972 2.00000 177 -3.4896 2.00000 178 -3.4176 2.00000 179 -3.3755 2.00000 180 -3.3752 2.00000 181 -3.3009 2.00000 182 -3.2606 2.00000 183 -3.2387 2.00000 184 -3.2190 2.00000 185 -3.2037 2.00000 186 -3.1506 2.00000 187 -3.1470 2.00000 188 -3.1460 2.00000 189 -3.1070 2.00000 190 -3.0815 2.00000 191 -3.0618 2.00000 192 -2.9915 2.00000 193 -2.9623 2.00000 194 -2.9379 2.00000 195 -2.8753 2.00000 196 -2.8750 2.00000 197 -2.8744 2.00000 198 -2.8289 2.00000 199 -2.7827 2.00000 200 -2.7585 2.00000 201 -2.7131 2.00000 202 -2.6713 2.00000 203 -2.6007 2.00000 204 -2.5813 2.00000 205 -2.5640 2.00000 206 -2.5628 2.00000 207 -2.5586 2.00000 208 -2.4897 2.00000 209 -2.4349 2.00000 210 -2.3823 2.00000 211 -2.3018 2.00000 212 -2.2525 2.00000 213 -2.1925 2.00000 214 -2.1918 2.00000 215 -2.1699 2.00000 216 -2.1534 2.00000 217 -2.1526 2.00000 218 -2.0915 2.00000 219 -2.0206 2.00000 220 -1.9942 2.00000 221 -1.9777 2.00000 222 -1.9410 2.00000 223 -1.9089 2.00000 224 -1.8025 2.00000 225 -1.7597 2.00000 226 -1.7491 2.00000 227 -1.7477 2.00000 228 -1.6888 2.00000 229 -1.5642 2.00000 230 -1.5490 2.00000 231 -1.5184 2.00000 232 -1.5073 2.00000 233 -1.4889 2.00000 234 -1.4474 2.00000 235 -1.3472 2.00000 236 -1.3268 2.00000 237 -1.2863 2.00000 238 -1.2336 2.00000 239 -1.2261 2.00000 240 -1.2224 2.00000 241 -1.2001 2.00000 242 -1.1710 2.00000 243 -1.1480 2.00000 244 -1.1224 2.00000 245 -1.0997 2.00000 246 -1.0980 2.00000 247 -1.0380 2.00000 248 -1.0368 2.00000 249 -1.0329 2.00000 250 -1.0195 2.00000 251 -1.0034 2.00000 252 -0.9904 2.00000 253 -0.9842 2.00000 254 -0.9368 2.00000 255 -0.9222 2.00000 256 -0.9091 2.00000 257 -0.9076 2.00000 258 -0.8964 2.00000 259 -0.8858 2.00000 260 -0.8557 2.00000 261 -0.8488 2.00000 262 -0.8466 2.00000 263 -0.8128 2.00000 264 -0.7971 2.00000 265 -0.7953 2.00000 266 -0.7475 2.00000 267 -0.7371 2.00000 268 -0.7306 2.00000 269 -0.7123 2.00000 270 -0.6993 2.00000 271 -0.6866 2.00000 272 -0.6433 2.00000 273 -0.6409 2.00000 274 -0.6006 2.00000 275 -0.5749 2.00000 276 -0.5586 2.00000 277 -0.5556 2.00000 278 -0.5098 2.00000 279 -0.3125 2.00000 280 -0.3041 2.00000 281 5.2631 0.00000 282 5.4266 0.00000 283 5.4523 0.00000 284 6.0268 0.00000 285 6.6489 0.00000 286 6.6652 0.00000 287 6.8755 0.00000 288 6.9489 0.00000 289 7.0352 0.00000 290 7.0803 0.00000 291 7.1211 0.00000 292 7.1724 0.00000 293 7.3164 0.00000 294 7.3166 0.00000 295 7.3672 0.00000 296 7.3818 0.00000 297 7.3887 0.00000 298 7.4555 0.00000 299 7.4660 0.00000 300 7.5598 0.00000 301 7.6267 0.00000 302 7.7304 0.00000 303 7.7464 0.00000 304 7.8172 0.00000 305 7.8332 0.00000 306 7.8358 0.00000 307 7.8916 0.00000 308 7.8948 0.00000 309 7.9209 0.00000 310 7.9758 0.00000 311 8.0098 0.00000 312 8.0151 0.00000 313 8.0714 0.00000 314 8.0856 0.00000 315 8.1176 0.00000 316 8.1179 0.00000 317 8.1449 0.00000 318 8.1536 0.00000 319 8.1622 0.00000 320 8.2181 0.00000 321 8.2873 0.00000 322 8.3344 0.00000 323 8.4024 0.00000 324 8.4478 0.00000 325 8.4500 0.00000 326 8.5160 0.00000 327 8.5244 0.00000 328 8.5301 0.00000 329 8.5386 0.00000 330 8.6233 0.00000 331 8.6674 0.00000 332 8.6801 0.00000 333 8.7037 0.00000 334 8.7292 0.00000 335 8.7497 0.00000 336 8.7740 0.00000 337 8.7862 0.00000 338 8.8144 0.00000 339 8.8279 0.00000 340 8.8436 0.00000 341 8.9128 0.00000 342 8.9287 0.00000 343 8.9444 0.00000 344 9.0044 0.00000 345 9.0197 0.00000 346 9.0676 0.00000 347 9.0875 0.00000 348 9.1377 0.00000 349 9.1589 0.00000 350 9.1708 0.00000 351 9.2224 0.00000 352 9.2356 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9676 2.00000 2 -27.9676 2.00000 3 -27.6964 2.00000 4 -27.6964 2.00000 5 -27.5524 2.00000 6 -27.5523 2.00000 7 -27.5456 2.00000 8 -27.5455 2.00000 9 -23.4355 2.00000 10 -23.4253 2.00000 11 -23.3715 2.00000 12 -23.3675 2.00000 13 -23.1550 2.00000 14 -23.1498 2.00000 15 -23.0910 2.00000 16 -23.0865 2.00000 17 -19.8704 2.00000 18 -19.8281 2.00000 19 -19.8068 2.00000 20 -19.7517 2.00000 21 -19.7318 2.00000 22 -19.7309 2.00000 23 -19.7142 2.00000 24 -19.7040 2.00000 25 -19.6434 2.00000 26 -19.6334 2.00000 27 -19.6084 2.00000 28 -19.5815 2.00000 29 -19.5708 2.00000 30 -19.5566 2.00000 31 -19.5504 2.00000 32 -19.5453 2.00000 33 -19.5007 2.00000 34 -19.4970 2.00000 35 -19.4617 2.00000 36 -19.4569 2.00000 37 -19.2717 2.00000 38 -19.2330 2.00000 39 -19.2007 2.00000 40 -19.1973 2.00000 41 -19.1919 2.00000 42 -19.1850 2.00000 43 -19.1778 2.00000 44 -19.1590 2.00000 45 -19.1458 2.00000 46 -19.1170 2.00000 47 -19.0795 2.00000 48 -19.0715 2.00000 49 -19.0426 2.00000 50 -19.0242 2.00000 51 -18.9884 2.00000 52 -18.9630 2.00000 53 -18.9622 2.00000 54 -18.9541 2.00000 55 -18.9049 2.00000 56 -18.8973 2.00000 57 -18.8921 2.00000 58 -18.8912 2.00000 59 -18.8543 2.00000 60 -18.8303 2.00000 61 -18.7951 2.00000 62 -18.7675 2.00000 63 -13.4107 2.00000 64 -13.4102 2.00000 65 -12.8288 2.00000 66 -12.8231 2.00000 67 -12.7546 2.00000 68 -12.7539 2.00000 69 -12.6768 2.00000 70 -12.6713 2.00000 71 -11.4880 2.00000 72 -11.4873 2.00000 73 -11.4757 2.00000 74 -11.4737 2.00000 75 -11.4439 2.00000 76 -11.4433 2.00000 77 -11.2298 2.00000 78 -11.2285 2.00000 79 -11.2023 2.00000 80 -11.1976 2.00000 81 -11.1889 2.00000 82 -11.1884 2.00000 83 -11.1399 2.00000 84 -11.1296 2.00000 85 -11.1054 2.00000 86 -11.0986 2.00000 87 -11.0732 2.00000 88 -11.0690 2.00000 89 -11.0493 2.00000 90 -11.0445 2.00000 91 -11.0442 2.00000 92 -11.0420 2.00000 93 -11.0289 2.00000 94 -11.0271 2.00000 95 -9.3915 2.00000 96 -9.1996 2.00000 97 -9.1942 2.00000 98 -9.1430 2.00000 99 -9.0014 2.00000 100 -8.9489 2.00000 101 -8.9293 2.00000 102 -8.7747 2.00000 103 -7.9057 2.00000 104 -7.8526 2.00000 105 -7.8178 2.00000 106 -7.6575 2.00000 107 -7.6570 2.00000 108 -7.6429 2.00000 109 -7.5761 2.00000 110 -7.5388 2.00000 111 -7.5342 2.00000 112 -7.5055 2.00000 113 -7.4560 2.00000 114 -7.4434 2.00000 115 -7.4354 2.00000 116 -7.4278 2.00000 117 -7.3459 2.00000 118 -7.3404 2.00000 119 -7.3314 2.00000 120 -7.3031 2.00000 121 -7.2506 2.00000 122 -7.2089 2.00000 123 -7.1662 2.00000 124 -7.0945 2.00000 125 -7.0289 2.00000 126 -6.9166 2.00000 127 -6.8958 2.00000 128 -6.8851 2.00000 129 -6.7638 2.00000 130 -6.7107 2.00000 131 -6.7057 2.00000 132 -6.6470 2.00000 133 -6.5908 2.00000 134 -6.5588 2.00000 135 -6.5377 2.00000 136 -6.4673 2.00000 137 -6.3548 2.00000 138 -6.3370 2.00000 139 -6.3213 2.00000 140 -6.2869 2.00000 141 -6.2728 2.00000 142 -6.1629 2.00000 143 -6.1402 2.00000 144 -6.1163 2.00000 145 -5.9718 2.00000 146 -5.9516 2.00000 147 -5.7614 2.00000 148 -5.7267 2.00000 149 -5.3192 2.00000 150 -5.2429 2.00000 151 -5.1046 2.00000 152 -5.0875 2.00000 153 -4.9399 2.00000 154 -4.8697 2.00000 155 -4.8030 2.00000 156 -4.7669 2.00000 157 -4.7510 2.00000 158 -4.6228 2.00000 159 -4.5502 2.00000 160 -4.5085 2.00000 161 -4.4757 2.00000 162 -4.4458 2.00000 163 -4.4174 2.00000 164 -4.3418 2.00000 165 -4.3038 2.00000 166 -4.2842 2.00000 167 -4.2391 2.00000 168 -4.2128 2.00000 169 -3.7853 2.00000 170 -3.7514 2.00000 171 -3.7507 2.00000 172 -3.6029 2.00000 173 -3.5857 2.00000 174 -3.5524 2.00000 175 -3.4535 2.00000 176 -3.3960 2.00000 177 -3.3960 2.00000 178 -3.3455 2.00000 179 -3.3405 2.00000 180 -3.3287 2.00000 181 -3.3118 2.00000 182 -3.2396 2.00000 183 -3.2236 2.00000 184 -3.2165 2.00000 185 -3.1740 2.00000 186 -3.1702 2.00000 187 -3.1630 2.00000 188 -3.1229 2.00000 189 -3.1226 2.00000 190 -3.0900 2.00000 191 -3.0821 2.00000 192 -3.0724 2.00000 193 -3.0017 2.00000 194 -2.9728 2.00000 195 -2.9415 2.00000 196 -2.9049 2.00000 197 -2.8818 2.00000 198 -2.8559 2.00000 199 -2.8243 2.00000 200 -2.7837 2.00000 201 -2.7292 2.00000 202 -2.6537 2.00000 203 -2.6292 2.00000 204 -2.6217 2.00000 205 -2.6208 2.00000 206 -2.6117 2.00000 207 -2.5549 2.00000 208 -2.5342 2.00000 209 -2.4091 2.00000 210 -2.3934 2.00000 211 -2.2737 2.00000 212 -2.2308 2.00000 213 -2.2182 2.00000 214 -2.1863 2.00000 215 -2.1630 2.00000 216 -2.1419 2.00000 217 -2.1359 2.00000 218 -2.0566 2.00000 219 -1.9865 2.00000 220 -1.9464 2.00000 221 -1.9300 2.00000 222 -1.9095 2.00000 223 -1.8967 2.00000 224 -1.8336 2.00000 225 -1.7375 2.00000 226 -1.7316 2.00000 227 -1.7243 2.00000 228 -1.7219 2.00000 229 -1.5505 2.00000 230 -1.5443 2.00000 231 -1.5187 2.00000 232 -1.5116 2.00000 233 -1.4998 2.00000 234 -1.4613 2.00000 235 -1.3655 2.00000 236 -1.3452 2.00000 237 -1.2835 2.00000 238 -1.2619 2.00000 239 -1.2270 2.00000 240 -1.1906 2.00000 241 -1.1806 2.00000 242 -1.1425 2.00000 243 -1.1376 2.00000 244 -1.1245 2.00000 245 -1.1216 2.00000 246 -1.0790 2.00000 247 -1.0688 2.00000 248 -1.0479 2.00000 249 -1.0342 2.00000 250 -1.0194 2.00000 251 -0.9922 2.00000 252 -0.9760 2.00000 253 -0.9397 2.00000 254 -0.9350 2.00000 255 -0.9324 2.00000 256 -0.9092 2.00000 257 -0.8992 2.00000 258 -0.8968 2.00000 259 -0.8951 2.00000 260 -0.8746 2.00000 261 -0.8682 2.00000 262 -0.8575 2.00000 263 -0.8257 2.00000 264 -0.8208 2.00000 265 -0.8126 2.00000 266 -0.7720 2.00000 267 -0.7460 2.00000 268 -0.7291 2.00000 269 -0.7164 2.00000 270 -0.7059 2.00000 271 -0.6797 2.00000 272 -0.6479 2.00000 273 -0.6345 2.00000 274 -0.6246 2.00000 275 -0.5970 2.00000 276 -0.5651 2.00000 277 -0.5608 2.00000 278 -0.5347 2.00000 279 -0.3115 2.00000 280 -0.2904 2.00000 281 5.3012 0.00000 282 5.4650 0.00000 283 6.2733 0.00000 284 6.2748 0.00000 285 6.3866 0.00000 286 6.4894 0.00000 287 6.6779 0.00000 288 6.8227 0.00000 289 6.8301 0.00000 290 6.8807 0.00000 291 7.0244 0.00000 292 7.0927 0.00000 293 7.1022 0.00000 294 7.1918 0.00000 295 7.2793 0.00000 296 7.2845 0.00000 297 7.3069 0.00000 298 7.3777 0.00000 299 7.3995 0.00000 300 7.5956 0.00000 301 7.6281 0.00000 302 7.6296 0.00000 303 7.7484 0.00000 304 7.7704 0.00000 305 7.7745 0.00000 306 7.8336 0.00000 307 7.8726 0.00000 308 7.9494 0.00000 309 8.0038 0.00000 310 8.0324 0.00000 311 8.0524 0.00000 312 8.0545 0.00000 313 8.0803 0.00000 314 8.1212 0.00000 315 8.1229 0.00000 316 8.2242 0.00000 317 8.2347 0.00000 318 8.2704 0.00000 319 8.2722 0.00000 320 8.2989 0.00000 321 8.3487 0.00000 322 8.3951 0.00000 323 8.4343 0.00000 324 8.4700 0.00000 325 8.4811 0.00000 326 8.4991 0.00000 327 8.5073 0.00000 328 8.6000 0.00000 329 8.6168 0.00000 330 8.6219 0.00000 331 8.6551 0.00000 332 8.7414 0.00000 333 8.7653 0.00000 334 8.7738 0.00000 335 8.8126 0.00000 336 8.8144 0.00000 337 8.8633 0.00000 338 8.8848 0.00000 339 8.8975 0.00000 340 8.9020 0.00000 341 8.9286 0.00000 342 8.9447 0.00000 343 8.9741 0.00000 344 8.9807 0.00000 345 9.0828 0.00000 346 9.0936 0.00000 347 9.1043 0.00000 348 9.1216 0.00000 349 9.1265 0.00000 350 9.1360 0.00000 351 9.2286 0.00000 352 9.2621 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9676 2.00000 2 -27.9676 2.00000 3 -27.6964 2.00000 4 -27.6964 2.00000 5 -27.5523 2.00000 6 -27.5523 2.00000 7 -27.5456 2.00000 8 -27.5456 2.00000 9 -23.4348 2.00000 10 -23.4261 2.00000 11 -23.3725 2.00000 12 -23.3667 2.00000 13 -23.1556 2.00000 14 -23.1493 2.00000 15 -23.0905 2.00000 16 -23.0871 2.00000 17 -19.8699 2.00000 18 -19.8290 2.00000 19 -19.8069 2.00000 20 -19.7532 2.00000 21 -19.7280 2.00000 22 -19.7280 2.00000 23 -19.7147 2.00000 24 -19.7086 2.00000 25 -19.6406 2.00000 26 -19.6365 2.00000 27 -19.6144 2.00000 28 -19.5711 2.00000 29 -19.5667 2.00000 30 -19.5659 2.00000 31 -19.5515 2.00000 32 -19.5448 2.00000 33 -19.4990 2.00000 34 -19.4990 2.00000 35 -19.4595 2.00000 36 -19.4586 2.00000 37 -19.2689 2.00000 38 -19.2357 2.00000 39 -19.2012 2.00000 40 -19.1958 2.00000 41 -19.1953 2.00000 42 -19.1851 2.00000 43 -19.1792 2.00000 44 -19.1592 2.00000 45 -19.1477 2.00000 46 -19.1159 2.00000 47 -19.0757 2.00000 48 -19.0607 2.00000 49 -19.0460 2.00000 50 -19.0314 2.00000 51 -18.9902 2.00000 52 -18.9631 2.00000 53 -18.9608 2.00000 54 -18.9542 2.00000 55 -18.9059 2.00000 56 -18.8965 2.00000 57 -18.8931 2.00000 58 -18.8899 2.00000 59 -18.8546 2.00000 60 -18.8303 2.00000 61 -18.7950 2.00000 62 -18.7679 2.00000 63 -13.4105 2.00000 64 -13.4103 2.00000 65 -12.8262 2.00000 66 -12.8260 2.00000 67 -12.7546 2.00000 68 -12.7538 2.00000 69 -12.6739 2.00000 70 -12.6738 2.00000 71 -11.4879 2.00000 72 -11.4876 2.00000 73 -11.4750 2.00000 74 -11.4743 2.00000 75 -11.4438 2.00000 76 -11.4435 2.00000 77 -11.2292 2.00000 78 -11.2292 2.00000 79 -11.2010 2.00000 80 -11.2005 2.00000 81 -11.1886 2.00000 82 -11.1880 2.00000 83 -11.1351 2.00000 84 -11.1349 2.00000 85 -11.1017 2.00000 86 -11.1017 2.00000 87 -11.0711 2.00000 88 -11.0710 2.00000 89 -11.0477 2.00000 90 -11.0475 2.00000 91 -11.0425 2.00000 92 -11.0425 2.00000 93 -11.0280 2.00000 94 -11.0279 2.00000 95 -9.3933 2.00000 96 -9.1983 2.00000 97 -9.1896 2.00000 98 -9.1358 2.00000 99 -9.0058 2.00000 100 -8.9575 2.00000 101 -8.9312 2.00000 102 -8.7709 2.00000 103 -7.9058 2.00000 104 -7.8544 2.00000 105 -7.8136 2.00000 106 -7.6671 2.00000 107 -7.6605 2.00000 108 -7.6040 2.00000 109 -7.5879 2.00000 110 -7.5729 2.00000 111 -7.5389 2.00000 112 -7.5253 2.00000 113 -7.4503 2.00000 114 -7.4449 2.00000 115 -7.4139 2.00000 116 -7.3735 2.00000 117 -7.3683 2.00000 118 -7.3599 2.00000 119 -7.3141 2.00000 120 -7.2971 2.00000 121 -7.2477 2.00000 122 -7.2197 2.00000 123 -7.1699 2.00000 124 -7.0970 2.00000 125 -7.0351 2.00000 126 -6.9116 2.00000 127 -6.9031 2.00000 128 -6.8728 2.00000 129 -6.7476 2.00000 130 -6.7400 2.00000 131 -6.7063 2.00000 132 -6.6627 2.00000 133 -6.5808 2.00000 134 -6.5560 2.00000 135 -6.5413 2.00000 136 -6.4836 2.00000 137 -6.3421 2.00000 138 -6.3305 2.00000 139 -6.2923 2.00000 140 -6.2906 2.00000 141 -6.2819 2.00000 142 -6.1640 2.00000 143 -6.1378 2.00000 144 -6.1292 2.00000 145 -5.9644 2.00000 146 -5.9584 2.00000 147 -5.7499 2.00000 148 -5.7377 2.00000 149 -5.2934 2.00000 150 -5.2562 2.00000 151 -5.1122 2.00000 152 -5.1011 2.00000 153 -4.9046 2.00000 154 -4.8939 2.00000 155 -4.8262 2.00000 156 -4.7527 2.00000 157 -4.7021 2.00000 158 -4.6832 2.00000 159 -4.5160 2.00000 160 -4.4919 2.00000 161 -4.4835 2.00000 162 -4.4592 2.00000 163 -4.3933 2.00000 164 -4.3809 2.00000 165 -4.3145 2.00000 166 -4.2883 2.00000 167 -4.2358 2.00000 168 -4.2131 2.00000 169 -3.7993 2.00000 170 -3.7523 2.00000 171 -3.7338 2.00000 172 -3.5880 2.00000 173 -3.5800 2.00000 174 -3.5726 2.00000 175 -3.4658 2.00000 176 -3.3867 2.00000 177 -3.3744 2.00000 178 -3.3475 2.00000 179 -3.3346 2.00000 180 -3.3315 2.00000 181 -3.3246 2.00000 182 -3.2365 2.00000 183 -3.2290 2.00000 184 -3.2143 2.00000 185 -3.1841 2.00000 186 -3.1756 2.00000 187 -3.1679 2.00000 188 -3.1189 2.00000 189 -3.1073 2.00000 190 -3.0928 2.00000 191 -3.0811 2.00000 192 -3.0507 2.00000 193 -3.0127 2.00000 194 -2.9494 2.00000 195 -2.9339 2.00000 196 -2.9195 2.00000 197 -2.8789 2.00000 198 -2.8344 2.00000 199 -2.8034 2.00000 200 -2.7833 2.00000 201 -2.7305 2.00000 202 -2.7245 2.00000 203 -2.6445 2.00000 204 -2.6303 2.00000 205 -2.6018 2.00000 206 -2.5792 2.00000 207 -2.5610 2.00000 208 -2.5586 2.00000 209 -2.4027 2.00000 210 -2.3732 2.00000 211 -2.2592 2.00000 212 -2.2487 2.00000 213 -2.1910 2.00000 214 -2.1859 2.00000 215 -2.1783 2.00000 216 -2.1540 2.00000 217 -2.1338 2.00000 218 -2.0585 2.00000 219 -1.9991 2.00000 220 -1.9467 2.00000 221 -1.9420 2.00000 222 -1.9065 2.00000 223 -1.8872 2.00000 224 -1.8309 2.00000 225 -1.7437 2.00000 226 -1.7356 2.00000 227 -1.7329 2.00000 228 -1.7282 2.00000 229 -1.5489 2.00000 230 -1.5385 2.00000 231 -1.5235 2.00000 232 -1.5102 2.00000 233 -1.4692 2.00000 234 -1.4675 2.00000 235 -1.3714 2.00000 236 -1.3403 2.00000 237 -1.2805 2.00000 238 -1.2767 2.00000 239 -1.2243 2.00000 240 -1.1918 2.00000 241 -1.1662 2.00000 242 -1.1556 2.00000 243 -1.1422 2.00000 244 -1.1314 2.00000 245 -1.1058 2.00000 246 -1.1040 2.00000 247 -1.0655 2.00000 248 -1.0283 2.00000 249 -1.0208 2.00000 250 -1.0169 2.00000 251 -0.9917 2.00000 252 -0.9869 2.00000 253 -0.9612 2.00000 254 -0.9553 2.00000 255 -0.9490 2.00000 256 -0.9182 2.00000 257 -0.8892 2.00000 258 -0.8786 2.00000 259 -0.8733 2.00000 260 -0.8726 2.00000 261 -0.8479 2.00000 262 -0.8455 2.00000 263 -0.8125 2.00000 264 -0.8080 2.00000 265 -0.7908 2.00000 266 -0.7855 2.00000 267 -0.7661 2.00000 268 -0.7657 2.00000 269 -0.7129 2.00000 270 -0.6992 2.00000 271 -0.6752 2.00000 272 -0.6685 2.00000 273 -0.6311 2.00000 274 -0.6263 2.00000 275 -0.6155 2.00000 276 -0.5634 2.00000 277 -0.5571 2.00000 278 -0.5112 2.00000 279 -0.3106 2.00000 280 -0.3051 2.00000 281 5.4712 0.00000 282 5.7028 0.00000 283 5.8476 0.00000 284 5.9199 0.00000 285 6.4382 0.00000 286 6.4996 0.00000 287 6.6494 0.00000 288 6.8207 0.00000 289 6.8214 0.00000 290 6.9370 0.00000 291 7.0759 0.00000 292 7.1036 0.00000 293 7.2306 0.00000 294 7.2696 0.00000 295 7.2968 0.00000 296 7.3491 0.00000 297 7.3875 0.00000 298 7.4734 0.00000 299 7.5214 0.00000 300 7.5654 0.00000 301 7.6035 0.00000 302 7.6125 0.00000 303 7.6421 0.00000 304 7.7767 0.00000 305 7.8301 0.00000 306 7.8730 0.00000 307 7.9135 0.00000 308 7.9289 0.00000 309 7.9291 0.00000 310 7.9786 0.00000 311 8.0505 0.00000 312 8.0713 0.00000 313 8.0907 0.00000 314 8.0986 0.00000 315 8.1646 0.00000 316 8.1894 0.00000 317 8.2155 0.00000 318 8.2246 0.00000 319 8.2438 0.00000 320 8.2501 0.00000 321 8.3924 0.00000 322 8.4033 0.00000 323 8.4101 0.00000 324 8.4604 0.00000 325 8.4789 0.00000 326 8.4799 0.00000 327 8.5260 0.00000 328 8.5592 0.00000 329 8.5654 0.00000 330 8.5749 0.00000 331 8.6431 0.00000 332 8.6706 0.00000 333 8.6830 0.00000 334 8.7646 0.00000 335 8.7754 0.00000 336 8.8034 0.00000 337 8.8199 0.00000 338 8.8411 0.00000 339 8.8936 0.00000 340 8.9150 0.00000 341 8.9284 0.00000 342 9.0170 0.00000 343 9.0676 0.00000 344 9.0773 0.00000 345 9.0966 0.00000 346 9.1026 0.00000 347 9.1522 0.00000 348 9.1524 0.00000 349 9.1753 0.00000 350 9.2149 0.00000 351 9.2391 0.00000 352 9.2540 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9676 2.00000 2 -27.9676 2.00000 3 -27.6964 2.00000 4 -27.6964 2.00000 5 -27.5524 2.00000 6 -27.5523 2.00000 7 -27.5456 2.00000 8 -27.5455 2.00000 9 -23.4340 2.00000 10 -23.4269 2.00000 11 -23.3733 2.00000 12 -23.3659 2.00000 13 -23.1561 2.00000 14 -23.1488 2.00000 15 -23.0900 2.00000 16 -23.0877 2.00000 17 -19.8701 2.00000 18 -19.8287 2.00000 19 -19.8079 2.00000 20 -19.7461 2.00000 21 -19.7304 2.00000 22 -19.7249 2.00000 23 -19.7167 2.00000 24 -19.7155 2.00000 25 -19.6432 2.00000 26 -19.6376 2.00000 27 -19.6025 2.00000 28 -19.5791 2.00000 29 -19.5709 2.00000 30 -19.5604 2.00000 31 -19.5524 2.00000 32 -19.5442 2.00000 33 -19.5005 2.00000 34 -19.4976 2.00000 35 -19.4603 2.00000 36 -19.4575 2.00000 37 -19.2659 2.00000 38 -19.2370 2.00000 39 -19.2050 2.00000 40 -19.1963 2.00000 41 -19.1962 2.00000 42 -19.1848 2.00000 43 -19.1799 2.00000 44 -19.1593 2.00000 45 -19.1492 2.00000 46 -19.1148 2.00000 47 -19.0652 2.00000 48 -19.0591 2.00000 49 -19.0470 2.00000 50 -19.0369 2.00000 51 -18.9902 2.00000 52 -18.9628 2.00000 53 -18.9620 2.00000 54 -18.9552 2.00000 55 -18.9068 2.00000 56 -18.8953 2.00000 57 -18.8944 2.00000 58 -18.8884 2.00000 59 -18.8548 2.00000 60 -18.8302 2.00000 61 -18.7948 2.00000 62 -18.7681 2.00000 63 -13.4109 2.00000 64 -13.4099 2.00000 65 -12.8285 2.00000 66 -12.8235 2.00000 67 -12.7554 2.00000 68 -12.7528 2.00000 69 -12.6767 2.00000 70 -12.6711 2.00000 71 -11.4878 2.00000 72 -11.4878 2.00000 73 -11.4764 2.00000 74 -11.4729 2.00000 75 -11.4437 2.00000 76 -11.4435 2.00000 77 -11.2299 2.00000 78 -11.2284 2.00000 79 -11.2019 2.00000 80 -11.1985 2.00000 81 -11.1894 2.00000 82 -11.1885 2.00000 83 -11.1404 2.00000 84 -11.1289 2.00000 85 -11.1049 2.00000 86 -11.0997 2.00000 87 -11.0736 2.00000 88 -11.0686 2.00000 89 -11.0495 2.00000 90 -11.0443 2.00000 91 -11.0440 2.00000 92 -11.0424 2.00000 93 -11.0289 2.00000 94 -11.0270 2.00000 95 -9.3949 2.00000 96 -9.1936 2.00000 97 -9.1879 2.00000 98 -9.1279 2.00000 99 -9.0140 2.00000 100 -8.9599 2.00000 101 -8.9372 2.00000 102 -8.7668 2.00000 103 -7.9072 2.00000 104 -7.8552 2.00000 105 -7.8113 2.00000 106 -7.6712 2.00000 107 -7.6490 2.00000 108 -7.6067 2.00000 109 -7.5930 2.00000 110 -7.5921 2.00000 111 -7.5382 2.00000 112 -7.4975 2.00000 113 -7.4507 2.00000 114 -7.4411 2.00000 115 -7.4210 2.00000 116 -7.4127 2.00000 117 -7.3427 2.00000 118 -7.3338 2.00000 119 -7.3149 2.00000 120 -7.2865 2.00000 121 -7.2538 2.00000 122 -7.2454 2.00000 123 -7.1618 2.00000 124 -7.1109 2.00000 125 -7.0257 2.00000 126 -6.9073 2.00000 127 -6.8835 2.00000 128 -6.8641 2.00000 129 -6.7743 2.00000 130 -6.7561 2.00000 131 -6.7004 2.00000 132 -6.6309 2.00000 133 -6.6179 2.00000 134 -6.5962 2.00000 135 -6.5194 2.00000 136 -6.4698 2.00000 137 -6.3293 2.00000 138 -6.3072 2.00000 139 -6.2987 2.00000 140 -6.2986 2.00000 141 -6.2828 2.00000 142 -6.1625 2.00000 143 -6.1591 2.00000 144 -6.1152 2.00000 145 -5.9788 2.00000 146 -5.9407 2.00000 147 -5.7503 2.00000 148 -5.7423 2.00000 149 -5.3093 2.00000 150 -5.2010 2.00000 151 -5.1473 2.00000 152 -5.0972 2.00000 153 -4.9129 2.00000 154 -4.8916 2.00000 155 -4.8352 2.00000 156 -4.7547 2.00000 157 -4.7396 2.00000 158 -4.6214 2.00000 159 -4.5133 2.00000 160 -4.4881 2.00000 161 -4.4766 2.00000 162 -4.4710 2.00000 163 -4.4209 2.00000 164 -4.3795 2.00000 165 -4.3129 2.00000 166 -4.2962 2.00000 167 -4.2262 2.00000 168 -4.2224 2.00000 169 -3.7919 2.00000 170 -3.7525 2.00000 171 -3.7510 2.00000 172 -3.6084 2.00000 173 -3.5702 2.00000 174 -3.5460 2.00000 175 -3.4475 2.00000 176 -3.3771 2.00000 177 -3.3655 2.00000 178 -3.3562 2.00000 179 -3.3562 2.00000 180 -3.3137 2.00000 181 -3.3109 2.00000 182 -3.2679 2.00000 183 -3.2390 2.00000 184 -3.1965 2.00000 185 -3.1783 2.00000 186 -3.1701 2.00000 187 -3.1599 2.00000 188 -3.1315 2.00000 189 -3.0969 2.00000 190 -3.0887 2.00000 191 -3.0775 2.00000 192 -3.0548 2.00000 193 -3.0007 2.00000 194 -2.9677 2.00000 195 -2.9488 2.00000 196 -2.9311 2.00000 197 -2.8886 2.00000 198 -2.8192 2.00000 199 -2.8099 2.00000 200 -2.7750 2.00000 201 -2.7275 2.00000 202 -2.7131 2.00000 203 -2.6402 2.00000 204 -2.6321 2.00000 205 -2.6053 2.00000 206 -2.5696 2.00000 207 -2.5583 2.00000 208 -2.5506 2.00000 209 -2.4382 2.00000 210 -2.3562 2.00000 211 -2.2652 2.00000 212 -2.2280 2.00000 213 -2.2042 2.00000 214 -2.1896 2.00000 215 -2.1581 2.00000 216 -2.1550 2.00000 217 -2.1484 2.00000 218 -2.0524 2.00000 219 -2.0106 2.00000 220 -1.9533 2.00000 221 -1.9310 2.00000 222 -1.9094 2.00000 223 -1.8991 2.00000 224 -1.8303 2.00000 225 -1.7664 2.00000 226 -1.7369 2.00000 227 -1.7332 2.00000 228 -1.7238 2.00000 229 -1.5427 2.00000 230 -1.5399 2.00000 231 -1.5253 2.00000 232 -1.5073 2.00000 233 -1.4687 2.00000 234 -1.4527 2.00000 235 -1.3568 2.00000 236 -1.3339 2.00000 237 -1.2829 2.00000 238 -1.2645 2.00000 239 -1.2318 2.00000 240 -1.2103 2.00000 241 -1.1955 2.00000 242 -1.1807 2.00000 243 -1.1391 2.00000 244 -1.1353 2.00000 245 -1.1190 2.00000 246 -1.1141 2.00000 247 -1.0336 2.00000 248 -1.0325 2.00000 249 -1.0256 2.00000 250 -1.0154 2.00000 251 -1.0050 2.00000 252 -0.9505 2.00000 253 -0.9443 2.00000 254 -0.9217 2.00000 255 -0.9158 2.00000 256 -0.9136 2.00000 257 -0.9106 2.00000 258 -0.9042 2.00000 259 -0.8915 2.00000 260 -0.8565 2.00000 261 -0.8531 2.00000 262 -0.8356 2.00000 263 -0.8342 2.00000 264 -0.8019 2.00000 265 -0.7944 2.00000 266 -0.7910 2.00000 267 -0.7607 2.00000 268 -0.7428 2.00000 269 -0.7205 2.00000 270 -0.7134 2.00000 271 -0.6709 2.00000 272 -0.6542 2.00000 273 -0.6409 2.00000 274 -0.6330 2.00000 275 -0.6244 2.00000 276 -0.5869 2.00000 277 -0.5453 2.00000 278 -0.5039 2.00000 279 -0.3102 2.00000 280 -0.3001 2.00000 281 5.5668 0.00000 282 5.7127 0.00000 283 5.9972 0.00000 284 6.0581 0.00000 285 6.1115 0.00000 286 6.2055 0.00000 287 6.4615 0.00000 288 6.6871 0.00000 289 7.0049 0.00000 290 7.0345 0.00000 291 7.1644 0.00000 292 7.1860 0.00000 293 7.2276 0.00000 294 7.3615 0.00000 295 7.3909 0.00000 296 7.3981 0.00000 297 7.4119 0.00000 298 7.4248 0.00000 299 7.4752 0.00000 300 7.5870 0.00000 301 7.6062 0.00000 302 7.6921 0.00000 303 7.7710 0.00000 304 7.7925 0.00000 305 7.8028 0.00000 306 7.8417 0.00000 307 7.8492 0.00000 308 7.9021 0.00000 309 7.9606 0.00000 310 8.0113 0.00000 311 8.0177 0.00000 312 8.0805 0.00000 313 8.1236 0.00000 314 8.1450 0.00000 315 8.1487 0.00000 316 8.1562 0.00000 317 8.2125 0.00000 318 8.2275 0.00000 319 8.2539 0.00000 320 8.3031 0.00000 321 8.3274 0.00000 322 8.3590 0.00000 323 8.3831 0.00000 324 8.4282 0.00000 325 8.4357 0.00000 326 8.4550 0.00000 327 8.4897 0.00000 328 8.5377 0.00000 329 8.5601 0.00000 330 8.5830 0.00000 331 8.5909 0.00000 332 8.6502 0.00000 333 8.6893 0.00000 334 8.7591 0.00000 335 8.7785 0.00000 336 8.7919 0.00000 337 8.8209 0.00000 338 8.8558 0.00000 339 8.8724 0.00000 340 8.8934 0.00000 341 8.9459 0.00000 342 8.9513 0.00000 343 8.9637 0.00000 344 9.0790 0.00000 345 9.0899 0.00000 346 9.1679 0.00000 347 9.1833 0.00000 348 9.2029 0.00000 349 9.2413 0.00000 350 9.2560 0.00000 351 9.3114 0.00000 352 9.3149 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.156 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 0.156 -2.164 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.720 -0.000 -0.000 -16.475 -0.000 -0.000 -0.000 -0.001 -0.000 -16.723 0.002 -0.000 -16.478 0.002 -0.002 -0.002 -0.000 0.002 -16.722 -0.000 0.002 -16.477 -0.000 -0.000 -16.475 -0.000 -0.000 -16.226 -0.000 -0.000 -0.000 -0.001 -0.000 -16.478 0.002 -0.000 -16.228 0.002 -0.002 -0.002 -0.000 0.002 -16.477 -0.000 0.002 -16.228 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.009 -0.031 0.000 0.009 0.031 0.000 0.000 0.001 -0.001 0.001 -0.006 0.224 0.000 0.056 0.030 0.000 -0.050 -0.013 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 3.443 0.000 0.000 -1.412 0.000 0.000 0.037 0.003 0.000 0.000 0.000 -0.009 0.056 0.000 3.248 0.040 0.000 -1.255 -0.025 0.000 0.000 0.028 -0.014 -0.004 -0.031 0.030 0.000 0.040 3.290 0.000 -0.025 -1.285 0.000 0.000 -0.023 -0.011 -0.006 0.000 0.000 -1.412 0.000 0.000 1.392 0.000 0.000 -0.029 -0.003 0.000 0.000 0.000 0.009 -0.050 0.000 -1.255 -0.025 0.000 1.271 0.010 0.000 0.000 -0.023 0.016 0.003 0.031 -0.013 0.000 -0.025 -1.285 0.000 0.010 1.290 0.000 0.000 0.018 0.010 0.008 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000 -0.003 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.028 -0.023 0.000 -0.023 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.011 0.000 0.016 0.010 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.004 -0.006 0.000 0.003 0.008 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3003814 Edisp (eV): -12.75991 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.53319 1163.53319 1163.53319 Ewald -5531.06289 -8405.03858 -7203.85185 0.00000 -0.00000 393.08729 Hartree 5744.94893 3848.92065 4361.47580 -0.00003 0.00001 257.61654 E(xc) -2509.83622 -2514.38022 -2510.54158 0.00014 0.00003 1.32052 Local -8512.62303 -3955.19697 -5439.77806 0.00180 -0.00005 -624.83111 n-local -688.27478 -697.42598 -687.27974 -0.01431 -0.00013 -1.98971 augment 157.56161 170.94233 155.26956 -0.00187 0.00029 -0.69132 Kinetic 10189.53290 10404.07199 10174.44572 0.06264 0.00183 -24.66093 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.86631 -15.06387 -13.76814 -0.00000 0.00000 0.39807 ------------------------------------------------------------------------------------- Total -0.08659 0.36256 -0.49509 0.00000 0.00000 0.24935 in kB -0.09348 0.39142 -0.53451 0.00000 0.00000 0.26920 external pressure = -0.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.04 direct lattice vectors reciprocal lattice vectors 19.793010978 0.000000000 -0.146075418 0.050557831 -0.062934656 0.004735225 9.896505489 7.944748275 -0.073037709 0.000000000 0.125869312 0.000000000 -0.884518436 0.000000000 9.443971354 0.000782007 0.000000000 0.105960900 length of vectors 19.793550000 12.691145754 9.485302725 0.080865861 0.125869312 0.105963785 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 -.134E-05 0.488E+02 0.127E+03 0.191E-10 -.491E+02 0.732E+00 0.000E+00 0.282E+00 0.320E-02 -.189E-06 -.880E-03 0.128E+03 0.134E-05 -.488E+02 -.127E+03 -.183E-10 0.491E+02 -.732E+00 0.000E+00 -.282E+00 -.320E-02 0.189E-06 0.880E-03 -.134E+03 0.799E-05 0.624E+02 0.133E+03 0.542E-11 -.623E+02 0.336E+00 -.847E-21 -.110E+00 0.387E-02 0.703E-07 0.472E-02 0.134E+03 -.799E-05 -.624E+02 -.133E+03 -.965E-11 0.623E+02 -.336E+00 0.847E-21 0.110E+00 -.387E-02 -.703E-07 -.472E-02 -.362E+02 -.756E+02 -.629E+02 0.358E+02 0.750E+02 0.634E+02 0.382E+00 0.582E+00 -.390E+00 0.133E-02 0.510E-02 -.390E-02 0.362E+02 -.756E+02 0.629E+02 -.358E+02 0.750E+02 -.634E+02 -.382E+00 0.582E+00 0.390E+00 -.133E-02 0.510E-02 0.390E-02 0.362E+02 0.756E+02 0.629E+02 -.358E+02 -.750E+02 -.634E+02 -.382E+00 -.582E+00 0.390E+00 -.133E-02 -.510E-02 0.390E-02 -.362E+02 0.756E+02 -.629E+02 0.358E+02 -.750E+02 0.634E+02 0.382E+00 -.582E+00 -.390E+00 0.133E-02 -.510E-02 -.390E-02 -.679E-12 0.292E-13 -.219E-11 0.265E-12 0.263E-12 0.460E-12 -.884E-28 0.000E+00 -.202E-27 -.617E-12 -.185E-12 -.226E-12 0.289E-13 0.764E-13 0.893E-14 -.538E-13 -.328E-12 0.602E-13 0.126E-28 0.000E+00 0.505E-28 -.271E-13 0.360E-12 0.971E-12 -.732E-13 -.204E-13 -.360E-13 0.163E-11 -.343E-11 -.537E-11 0.442E-28 0.000E+00 -.505E-28 -.113E-12 -.397E-12 -.318E-13 -.450E-12 -.421E-12 0.183E-11 -.894E-14 0.180E-12 -.170E-12 -.101E-27 0.000E+00 -.202E-27 0.173E-12 0.282E-12 -.518E-12 -.167E+01 -.337E+00 0.878E+00 0.152E+01 0.410E+00 -.107E+01 0.153E+00 -.983E-01 0.147E+00 0.364E-05 -.246E-03 0.215E-03 0.167E+01 -.337E+00 -.878E+00 -.152E+01 0.410E+00 0.107E+01 -.153E+00 -.983E-01 -.147E+00 -.351E-05 -.246E-03 -.215E-03 0.167E+01 0.337E+00 -.878E+00 -.152E+01 -.410E+00 0.107E+01 -.153E+00 0.983E-01 -.147E+00 -.364E-05 0.246E-03 -.215E-03 -.167E+01 0.337E+00 0.878E+00 0.152E+01 -.410E+00 -.107E+01 0.153E+00 0.983E-01 0.147E+00 0.351E-05 0.246E-03 0.215E-03 -.492E+02 0.284E+01 -.375E+01 0.482E+02 -.438E+01 0.426E+01 0.106E+01 0.157E+01 -.527E+00 0.437E-02 -.244E-03 0.229E-03 0.492E+02 0.284E+01 0.375E+01 -.482E+02 -.438E+01 -.426E+01 -.106E+01 0.157E+01 0.527E+00 -.437E-02 -.244E-03 -.229E-03 0.492E+02 -.284E+01 0.375E+01 -.482E+02 0.438E+01 -.426E+01 -.106E+01 -.157E+01 0.527E+00 -.437E-02 0.244E-03 -.229E-03 -.492E+02 -.284E+01 -.375E+01 0.482E+02 0.438E+01 0.426E+01 0.106E+01 -.157E+01 -.527E+00 0.437E-02 0.244E-03 0.229E-03 0.547E+02 0.193E+01 0.101E+02 -.571E+02 -.327E+00 -.104E+02 0.249E+01 -.161E+01 0.289E+00 -.409E-02 -.171E-02 -.605E-03 -.547E+02 0.193E+01 -.101E+02 0.571E+02 -.327E+00 0.104E+02 -.249E+01 -.161E+01 -.289E+00 0.409E-02 -.171E-02 0.605E-03 -.547E+02 -.193E+01 -.101E+02 0.571E+02 0.327E+00 0.104E+02 -.249E+01 0.161E+01 -.289E+00 0.409E-02 0.171E-02 0.605E-03 0.547E+02 -.193E+01 0.101E+02 -.571E+02 0.327E+00 -.104E+02 0.249E+01 0.161E+01 0.289E+00 -.409E-02 0.171E-02 -.605E-03 0.706E+01 0.292E-05 -.463E+02 -.741E+01 -.587E-11 0.465E+02 0.320E+00 0.542E-19 -.231E+00 0.467E-02 0.114E-06 0.723E-02 -.706E+01 -.292E-05 0.463E+02 0.741E+01 0.265E-11 -.465E+02 -.320E+00 -.542E-19 0.231E+00 -.467E-02 -.114E-06 -.723E-02 0.327E+02 0.102E-05 0.647E+02 -.333E+02 -.128E-10 -.652E+02 0.597E+00 0.000E+00 0.550E+00 0.613E-02 0.229E-06 0.209E-02 -.327E+02 -.102E-05 -.647E+02 0.333E+02 0.591E-11 0.652E+02 -.597E+00 0.000E+00 -.550E+00 -.613E-02 -.229E-06 -.209E-02 0.178E+02 -.776E+02 0.299E+02 -.182E+02 0.777E+02 -.303E+02 0.369E+00 -.758E-01 0.328E+00 0.179E-02 -.184E-03 0.656E-03 -.178E+02 -.776E+02 -.299E+02 0.182E+02 0.777E+02 0.303E+02 -.369E+00 -.758E-01 -.328E+00 -.179E-02 -.184E-03 -.656E-03 -.178E+02 0.776E+02 -.299E+02 0.182E+02 -.777E+02 0.303E+02 -.369E+00 0.758E-01 -.328E+00 -.179E-02 0.184E-03 -.656E-03 0.178E+02 0.776E+02 0.299E+02 -.182E+02 -.777E+02 -.303E+02 0.369E+00 0.758E-01 0.328E+00 0.179E-02 0.184E-03 0.656E-03 0.201E+02 -.223E+03 0.960E+02 -.301E+02 0.259E+03 -.115E+03 0.101E+02 -.359E+02 0.193E+02 0.269E-02 0.763E-03 -.680E-03 -.201E+02 -.223E+03 -.960E+02 0.301E+02 0.259E+03 0.115E+03 -.101E+02 -.359E+02 -.193E+02 -.269E-02 0.763E-03 0.680E-03 -.201E+02 0.223E+03 -.960E+02 0.301E+02 -.259E+03 0.115E+03 -.101E+02 0.359E+02 -.193E+02 -.269E-02 -.763E-03 0.680E-03 0.201E+02 0.223E+03 0.960E+02 -.301E+02 -.259E+03 -.115E+03 0.101E+02 0.359E+02 0.193E+02 0.269E-02 -.763E-03 -.680E-03 0.954E+01 0.225E+03 0.110E+03 -.171E+02 -.261E+03 -.132E+03 0.752E+01 0.366E+02 0.220E+02 -.112E-02 -.376E-02 0.849E-03 -.954E+01 0.225E+03 -.110E+03 0.171E+02 -.261E+03 0.132E+03 -.752E+01 0.366E+02 -.220E+02 0.111E-02 -.376E-02 -.849E-03 -.954E+01 -.225E+03 -.110E+03 0.171E+02 0.261E+03 0.132E+03 -.752E+01 -.366E+02 -.220E+02 0.112E-02 0.376E-02 -.849E-03 0.954E+01 -.225E+03 0.110E+03 -.171E+02 0.261E+03 -.132E+03 0.752E+01 -.366E+02 0.220E+02 -.111E-02 0.376E-02 0.849E-03 0.417E+02 0.914E+01 -.228E+03 -.566E+02 -.103E+02 0.269E+03 0.149E+02 0.119E+01 -.410E+02 0.235E-02 0.755E-03 0.213E-03 -.417E+02 0.914E+01 0.228E+03 0.566E+02 -.103E+02 -.269E+03 -.149E+02 0.119E+01 0.410E+02 -.235E-02 0.756E-03 -.213E-03 -.417E+02 -.914E+01 0.228E+03 0.566E+02 0.103E+02 -.269E+03 -.149E+02 -.119E+01 0.410E+02 -.235E-02 -.755E-03 -.213E-03 0.417E+02 -.914E+01 -.228E+03 -.566E+02 0.103E+02 0.269E+03 0.149E+02 -.119E+01 -.410E+02 0.235E-02 -.756E-03 0.213E-03 -.886E+01 -.197E+03 0.107E+03 0.790E+00 0.232E+03 -.125E+03 0.806E+01 -.345E+02 0.179E+02 0.113E-02 -.299E-03 -.133E-02 0.886E+01 -.197E+03 -.107E+03 -.790E+00 0.232E+03 0.125E+03 -.806E+01 -.345E+02 -.179E+02 -.113E-02 -.298E-03 0.133E-02 0.886E+01 0.197E+03 -.107E+03 -.790E+00 -.232E+03 0.125E+03 -.806E+01 0.345E+02 -.179E+02 -.113E-02 0.299E-03 0.133E-02 -.886E+01 0.197E+03 0.107E+03 0.790E+00 -.232E+03 -.125E+03 0.806E+01 0.345E+02 0.179E+02 0.113E-02 0.298E-03 -.133E-02 0.102E+02 0.195E+03 0.107E+03 -.214E+02 -.227E+03 -.124E+03 0.113E+02 0.315E+02 0.170E+02 0.409E-02 -.233E-02 0.167E-02 -.102E+02 0.195E+03 -.107E+03 0.214E+02 -.227E+03 0.124E+03 -.113E+02 0.315E+02 -.170E+02 -.409E-02 -.233E-02 -.167E-02 -.102E+02 -.195E+03 -.107E+03 0.214E+02 0.227E+03 0.124E+03 -.113E+02 -.315E+02 -.170E+02 -.409E-02 0.233E-02 -.167E-02 0.102E+02 -.195E+03 0.107E+03 -.214E+02 0.227E+03 -.124E+03 0.113E+02 -.315E+02 0.170E+02 0.409E-02 0.233E-02 0.167E-02 0.228E+02 -.455E+01 -.223E+03 -.357E+02 0.513E+01 0.262E+03 0.129E+02 -.556E+00 -.395E+02 0.531E-02 -.291E-02 0.569E-02 -.228E+02 -.455E+01 0.223E+03 0.357E+02 0.513E+01 -.262E+03 -.129E+02 -.556E+00 0.395E+02 -.531E-02 -.291E-02 -.569E-02 -.228E+02 0.455E+01 0.223E+03 0.357E+02 -.513E+01 -.262E+03 -.129E+02 0.556E+00 0.395E+02 -.531E-02 0.291E-02 -.569E-02 0.228E+02 0.455E+01 -.223E+03 -.357E+02 -.513E+01 0.262E+03 0.129E+02 0.556E+00 -.395E+02 0.531E-02 0.291E-02 0.569E-02 -.243E+03 -.467E+02 -.175E+02 0.284E+03 0.531E+02 0.226E+02 -.403E+02 -.639E+01 -.512E+01 0.249E-02 0.623E-03 -.298E-02 0.243E+03 -.467E+02 0.175E+02 -.284E+03 0.531E+02 -.226E+02 0.403E+02 -.639E+01 0.512E+01 -.249E-02 0.624E-03 0.298E-02 0.243E+03 0.467E+02 0.175E+02 -.284E+03 -.531E+02 -.226E+02 0.403E+02 0.639E+01 0.512E+01 -.249E-02 -.623E-03 0.298E-02 -.243E+03 0.467E+02 -.175E+02 0.284E+03 -.531E+02 0.226E+02 -.403E+02 0.639E+01 -.512E+01 0.249E-02 -.624E-03 -.298E-02 -.276E+03 0.233E+02 -.786E+00 0.323E+03 -.256E+02 0.137E+01 -.472E+02 0.233E+01 -.606E+00 0.297E-02 -.535E-04 0.125E-02 0.276E+03 0.233E+02 0.786E+00 -.323E+03 -.256E+02 -.137E+01 0.472E+02 0.233E+01 0.606E+00 -.297E-02 -.538E-04 -.125E-02 0.276E+03 -.233E+02 0.786E+00 -.323E+03 0.256E+02 -.137E+01 0.472E+02 -.233E+01 0.606E+00 -.297E-02 0.535E-04 -.125E-02 -.276E+03 -.233E+02 -.786E+00 0.323E+03 0.256E+02 0.137E+01 -.472E+02 -.233E+01 -.606E+00 0.297E-02 0.538E-04 0.125E-02 -.137E+02 0.144E-04 -.114E+03 0.619E-01 -.851E-11 0.817E+02 0.136E+02 0.000E+00 0.321E+02 -.880E-02 -.170E-06 0.487E-02 0.137E+02 -.144E-04 0.114E+03 -.619E-01 0.724E-12 -.817E+02 -.136E+02 0.000E+00 -.321E+02 0.880E-02 0.170E-06 -.487E-02 0.137E+00 0.555E-05 -.996E+02 -.391E+01 0.158E-11 0.663E+02 0.381E+01 -.271E-19 0.333E+02 0.440E-02 -.376E-07 -.240E-02 -.137E+00 -.555E-05 0.996E+02 0.391E+01 0.447E-11 -.663E+02 -.381E+01 0.271E-19 -.333E+02 -.440E-02 0.376E-07 0.240E-02 0.238E+02 0.515E+02 -.267E+01 -.279E+02 -.190E+02 -.545E+01 0.417E+01 -.325E+02 0.816E+01 0.727E-03 0.113E-02 0.294E-02 -.238E+02 0.515E+02 0.267E+01 0.279E+02 -.190E+02 0.545E+01 -.417E+01 -.325E+02 -.816E+01 -.727E-03 0.113E-02 -.294E-02 -.238E+02 -.515E+02 0.267E+01 0.279E+02 0.190E+02 0.545E+01 -.417E+01 0.325E+02 -.816E+01 -.727E-03 -.113E-02 -.294E-02 0.238E+02 -.515E+02 -.267E+01 -.279E+02 0.190E+02 -.545E+01 0.417E+01 0.325E+02 0.816E+01 0.727E-03 -.113E-02 0.294E-02 0.208E+02 -.112E+03 0.129E+03 -.588E+02 0.107E+03 -.143E+03 0.381E+02 0.469E+01 0.134E+02 0.180E-02 0.862E-04 -.191E-02 -.208E+02 -.112E+03 -.129E+03 0.588E+02 0.107E+03 0.143E+03 -.381E+02 0.469E+01 -.134E+02 -.180E-02 0.864E-04 0.191E-02 -.208E+02 0.112E+03 -.129E+03 0.588E+02 -.107E+03 0.143E+03 -.381E+02 -.469E+01 -.134E+02 -.180E-02 -.862E-04 0.191E-02 0.208E+02 0.112E+03 0.129E+03 -.588E+02 -.107E+03 -.143E+03 0.381E+02 -.469E+01 0.134E+02 0.180E-02 -.864E-04 -.191E-02 0.230E+02 0.995E+02 0.107E+03 -.590E+02 -.862E+02 -.108E+03 0.360E+02 -.133E+02 0.771E+00 0.857E-02 -.825E-03 -.134E-02 -.230E+02 0.995E+02 -.107E+03 0.590E+02 -.862E+02 0.108E+03 -.360E+02 -.133E+02 -.771E+00 -.857E-02 -.825E-03 0.134E-02 -.230E+02 -.995E+02 -.107E+03 0.590E+02 0.862E+02 0.108E+03 -.360E+02 0.133E+02 -.771E+00 -.857E-02 0.825E-03 0.134E-02 0.230E+02 -.995E+02 0.107E+03 -.590E+02 0.862E+02 -.108E+03 0.360E+02 0.133E+02 0.771E+00 0.857E-02 0.825E-03 -.134E-02 -.212E+02 0.304E+02 -.266E+02 0.433E+02 -.868E+01 0.392E+02 -.221E+02 -.218E+02 -.127E+02 0.404E-02 -.340E-02 0.161E-02 0.212E+02 0.304E+02 0.266E+02 -.433E+02 -.868E+01 -.392E+02 0.221E+02 -.218E+02 0.127E+02 -.404E-02 -.340E-02 -.161E-02 0.212E+02 -.304E+02 0.266E+02 -.433E+02 0.868E+01 -.392E+02 0.221E+02 0.218E+02 0.127E+02 -.404E-02 0.340E-02 -.161E-02 -.212E+02 -.304E+02 -.266E+02 0.433E+02 0.868E+01 0.392E+02 -.221E+02 0.218E+02 -.127E+02 0.404E-02 0.340E-02 0.161E-02 0.326E+02 0.670E-05 -.518E+02 -.609E+02 0.245E-11 0.292E+02 0.283E+02 -.136E-19 0.226E+02 0.166E-02 -.153E-06 -.615E-02 -.326E+02 -.670E-05 0.518E+02 0.609E+02 -.143E-11 -.292E+02 -.283E+02 0.136E-19 -.226E+02 -.166E-02 0.153E-06 0.615E-02 -.727E+02 0.204E-05 -.345E+02 0.805E+02 -.161E-11 0.360E+02 -.780E+01 0.000E+00 -.140E+01 0.102E-02 -.836E-07 0.644E-03 0.727E+02 -.204E-05 0.345E+02 -.805E+02 -.632E-12 -.360E+02 0.780E+01 0.000E+00 0.140E+01 -.102E-02 0.836E-07 -.644E-03 0.312E+02 0.200E-05 -.917E+02 -.351E+02 -.199E-11 0.993E+02 0.400E+01 -.339E-20 -.745E+01 0.224E-03 0.484E-07 -.532E-04 -.312E+02 -.200E-05 0.917E+02 0.351E+02 0.119E-11 -.993E+02 -.400E+01 0.339E-20 0.745E+01 -.224E-03 -.484E-07 0.532E-04 -.525E+02 -.174E-05 -.381E+02 0.591E+02 0.359E-12 0.411E+02 -.666E+01 -.212E-21 -.295E+01 0.966E-03 -.342E-07 -.280E-05 0.525E+02 0.174E-05 0.381E+02 -.591E+02 0.420E-12 -.411E+02 0.666E+01 0.212E-21 0.295E+01 -.966E-03 0.342E-07 0.280E-05 0.482E+02 0.144E-05 -.868E+02 -.535E+02 0.461E-13 0.934E+02 0.523E+01 0.000E+00 -.661E+01 0.426E-03 0.200E-07 -.276E-03 -.482E+02 -.144E-05 0.868E+02 0.535E+02 0.184E-11 -.934E+02 -.523E+01 0.000E+00 0.661E+01 -.426E-03 -.200E-07 0.276E-03 -.338E+02 0.300E+02 -.476E+02 0.380E+02 -.321E+02 0.527E+02 -.421E+01 0.215E+01 -.509E+01 -.189E-03 0.121E-03 -.334E-03 0.338E+02 0.300E+02 0.476E+02 -.380E+02 -.321E+02 -.527E+02 0.421E+01 0.215E+01 0.509E+01 0.189E-03 0.121E-03 0.334E-03 0.338E+02 -.300E+02 0.476E+02 -.380E+02 0.321E+02 -.527E+02 0.421E+01 -.215E+01 0.509E+01 0.189E-03 -.121E-03 0.334E-03 -.338E+02 -.300E+02 -.476E+02 0.380E+02 0.321E+02 0.527E+02 -.421E+01 -.215E+01 -.509E+01 -.189E-03 -.121E-03 -.334E-03 0.418E+02 0.632E+02 0.227E+02 -.461E+02 -.692E+02 -.250E+02 0.430E+01 0.589E+01 0.229E+01 0.252E-03 -.294E-03 -.126E-03 -.418E+02 0.632E+02 -.227E+02 0.461E+02 -.692E+02 0.250E+02 -.430E+01 0.589E+01 -.229E+01 -.252E-03 -.294E-03 0.125E-03 -.418E+02 -.632E+02 -.227E+02 0.461E+02 0.692E+02 0.250E+02 -.430E+01 -.589E+01 -.229E+01 -.252E-03 0.294E-03 0.126E-03 0.418E+02 -.632E+02 0.227E+02 -.461E+02 0.692E+02 -.250E+02 0.430E+01 -.589E+01 0.229E+01 0.252E-03 0.294E-03 -.125E-03 -.597E+02 -.155E+02 0.507E+02 0.663E+02 0.146E+02 -.551E+02 -.660E+01 0.946E+00 0.446E+01 0.515E-03 0.645E-04 0.115E-03 0.597E+02 -.155E+02 -.507E+02 -.663E+02 0.146E+02 0.551E+02 0.660E+01 0.946E+00 -.446E+01 -.515E-03 0.645E-04 -.115E-03 0.597E+02 0.155E+02 -.507E+02 -.663E+02 -.146E+02 0.551E+02 0.660E+01 -.946E+00 -.446E+01 -.515E-03 -.645E-04 -.115E-03 -.597E+02 0.155E+02 0.507E+02 0.663E+02 -.146E+02 -.551E+02 -.660E+01 -.946E+00 0.446E+01 0.515E-03 -.645E-04 0.115E-03 -.296E+02 -.468E+02 -.251E+02 0.319E+02 0.504E+02 0.317E+02 -.234E+01 -.361E+01 -.662E+01 0.361E-03 0.113E-04 -.754E-04 0.296E+02 -.468E+02 0.251E+02 -.319E+02 0.504E+02 -.317E+02 0.234E+01 -.361E+01 0.662E+01 -.361E-03 0.114E-04 0.754E-04 0.296E+02 0.468E+02 0.251E+02 -.319E+02 -.504E+02 -.317E+02 0.234E+01 0.361E+01 0.662E+01 -.361E-03 -.113E-04 0.754E-04 -.296E+02 0.468E+02 -.251E+02 0.319E+02 -.504E+02 0.317E+02 -.234E+01 0.361E+01 -.662E+01 0.361E-03 -.114E-04 -.754E-04 -.479E+02 0.287E+02 0.669E+02 0.531E+02 -.294E+02 -.735E+02 -.511E+01 0.708E+00 0.660E+01 0.779E-03 -.503E-03 0.263E-04 0.479E+02 0.287E+02 -.669E+02 -.531E+02 -.294E+02 0.735E+02 0.511E+01 0.708E+00 -.660E+01 -.779E-03 -.503E-03 -.263E-04 0.479E+02 -.287E+02 -.669E+02 -.531E+02 0.294E+02 0.735E+02 0.511E+01 -.708E+00 -.660E+01 -.779E-03 0.503E-03 -.263E-04 -.479E+02 -.287E+02 0.669E+02 0.531E+02 0.294E+02 -.735E+02 -.511E+01 -.708E+00 0.660E+01 0.779E-03 0.503E-03 0.263E-04 -.333E+02 0.494E+02 -.219E+02 0.363E+02 -.533E+02 0.280E+02 -.300E+01 0.390E+01 -.616E+01 0.694E-03 -.441E-03 -.819E-04 0.333E+02 0.494E+02 0.219E+02 -.363E+02 -.533E+02 -.280E+02 0.300E+01 0.390E+01 0.616E+01 -.694E-03 -.441E-03 0.819E-04 0.333E+02 -.494E+02 0.219E+02 -.363E+02 0.533E+02 -.280E+02 0.300E+01 -.390E+01 0.616E+01 -.694E-03 0.441E-03 0.819E-04 -.333E+02 -.494E+02 -.219E+02 0.363E+02 0.533E+02 0.280E+02 -.300E+01 -.390E+01 -.616E+01 0.694E-03 0.441E-03 -.819E-04 -.174E+01 0.803E+02 -.140E+01 0.231E+01 -.880E+02 0.678E+00 -.592E+00 0.769E+01 0.734E+00 0.473E-03 -.218E-03 0.274E-03 0.174E+01 0.803E+02 0.140E+01 -.231E+01 -.880E+02 -.678E+00 0.592E+00 0.769E+01 -.734E+00 -.473E-03 -.218E-03 -.274E-03 0.174E+01 -.803E+02 0.140E+01 -.231E+01 0.880E+02 -.678E+00 0.592E+00 -.769E+01 -.734E+00 -.473E-03 0.218E-03 -.274E-03 -.174E+01 -.803E+02 -.140E+01 0.231E+01 0.880E+02 0.678E+00 -.592E+00 -.769E+01 0.734E+00 0.473E-03 0.218E-03 0.274E-03 0.455E+02 -.130E+02 0.207E+02 -.523E+02 0.149E+02 -.243E+02 0.680E+01 -.195E+01 0.363E+01 0.108E-02 -.416E-03 0.377E-03 -.455E+02 -.130E+02 -.207E+02 0.523E+02 0.149E+02 0.243E+02 -.680E+01 -.195E+01 -.363E+01 -.108E-02 -.416E-03 -.377E-03 -.455E+02 0.130E+02 -.207E+02 0.523E+02 -.149E+02 0.243E+02 -.680E+01 0.195E+01 -.363E+01 -.108E-02 0.416E-03 -.377E-03 0.455E+02 0.130E+02 0.207E+02 -.523E+02 -.149E+02 -.243E+02 0.680E+01 0.195E+01 0.363E+01 0.108E-02 0.416E-03 0.377E-03 -.594E+02 0.305E-05 0.149E+02 0.665E+02 0.514E-12 -.173E+02 -.705E+01 0.000E+00 0.243E+01 0.494E-03 -.505E-07 -.526E-03 0.594E+02 -.305E-05 -.149E+02 -.665E+02 -.292E-12 0.173E+02 0.705E+01 0.000E+00 -.243E+01 -.494E-03 0.505E-07 0.526E-03 0.120E+02 0.497E-06 -.791E+02 -.123E+02 0.250E-12 0.872E+02 0.348E+00 0.424E-21 -.812E+01 0.656E-03 0.123E-08 -.172E-03 -.120E+02 -.497E-06 0.791E+02 0.123E+02 -.418E-12 -.872E+02 -.348E+00 -.424E-21 0.812E+01 -.656E-03 -.123E-08 0.172E-03 ----------------------------------------------------------------------------------------------- -.442E-10 -.554E-10 -.813E-10 -.549E-12 0.211E-12 0.284E-13 0.124E-13 0.711E-14 -.124E-13 -.165E-10 0.523E-11 0.280E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44141 0.00000 3.93853 0.003308 0.000000 -0.030680 5.46709 0.00000 5.35937 -0.003308 0.000000 0.030680 2.91977 0.00000 8.64473 -0.004857 0.000000 0.021419 15.98872 0.00000 0.65317 0.004857 0.000000 -0.021419 22.92382 4.91823 7.78105 -0.009690 0.004946 -0.000898 15.77768 4.91823 1.37077 0.009690 0.004946 0.000898 5.88117 3.02651 1.44381 0.009690 -0.004946 0.000898 13.02732 3.02651 7.85409 -0.009690 -0.004946 -0.000898 9.45425 0.00000 4.64895 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50599 3.97237 4.68547 0.000000 0.000000 -0.000000 14.40250 3.97237 4.61243 0.000000 0.000000 -0.000000 19.61448 4.01044 2.19782 0.008622 -0.040463 -0.043220 19.08703 4.01044 6.95400 -0.008622 -0.040463 0.043220 9.19052 3.93431 7.02704 -0.008622 0.040463 0.043220 9.71797 3.93431 2.27085 0.008622 0.040463 -0.043220 21.25074 5.25085 4.71775 0.055284 0.025951 -0.002718 17.45076 5.25085 4.43407 -0.055284 0.025951 0.002718 7.55425 2.69390 4.50711 -0.055284 -0.025951 0.002718 11.35424 2.69390 4.79079 0.055284 -0.025951 -0.002718 16.98678 2.73611 9.23267 0.028948 -0.023465 -0.021776 21.71473 2.73611 -0.08085 -0.028948 -0.023465 0.021776 11.81822 5.20864 -0.00781 -0.028948 0.023465 0.021776 7.09027 5.20864 9.30570 0.028948 0.023465 -0.021776 3.94371 0.00000 2.45971 -0.021584 0.000000 -0.016795 14.96478 0.00000 6.83819 0.021584 0.000000 0.016795 2.15169 0.00000 5.53454 0.022450 0.000000 0.034816 16.75680 0.00000 3.76336 -0.022450 0.000000 -0.034816 23.34825 6.16432 1.15750 -0.014591 -0.005485 -0.012961 15.35325 6.16432 7.99433 0.014591 -0.005485 0.012961 5.45674 1.78043 8.06736 0.014591 0.005485 0.012961 13.45175 1.78043 1.23053 -0.014591 0.005485 -0.012961 20.36603 3.87638 8.52809 0.041262 0.002469 -0.008921 18.33547 3.87638 0.62373 -0.041262 0.002469 0.008921 8.43897 4.06836 0.69677 -0.041262 -0.002469 0.008921 10.46953 4.06836 8.60113 0.041262 -0.002469 -0.008921 20.86863 4.12969 3.82988 -0.029798 0.032220 0.009530 17.83288 4.12969 5.32194 0.029798 0.032220 -0.009530 7.93637 3.81505 5.39497 0.029798 -0.032220 -0.009530 10.97212 3.81505 3.90292 -0.029798 -0.032220 0.009530 20.64161 5.08043 6.04926 0.005084 0.019599 -0.007360 18.05989 5.08043 3.10256 -0.005084 0.019599 0.007360 8.16338 2.86432 3.17560 -0.005084 -0.019599 0.007360 10.74511 2.86432 6.12229 0.005084 -0.019599 -0.007360 20.82326 6.55331 4.10340 -0.054454 -0.055976 -0.021247 17.87824 6.55331 5.04842 0.054454 -0.055976 0.021247 7.98174 1.39144 5.12146 0.054454 0.055976 0.021247 10.92675 1.39144 4.17644 -0.054454 0.055976 -0.021247 20.29396 1.45709 8.75527 0.030471 -0.034234 0.046935 18.40754 1.45709 0.39655 -0.030471 -0.034234 -0.046935 8.51103 6.48765 0.46959 -0.030471 0.034234 -0.046935 10.39746 6.48765 8.82831 0.030471 0.034234 0.046935 21.18447 2.91214 1.29917 -0.000584 0.008982 0.046326 17.51704 2.91214 7.85265 0.000584 0.008982 -0.046326 7.62053 5.03261 7.92569 0.000584 -0.008982 -0.046326 11.28796 5.03261 1.37221 -0.000584 -0.008982 0.046326 22.73411 5.32372 4.85609 0.065082 -0.026932 -0.007481 15.96740 5.32372 4.29573 -0.065082 -0.026932 0.007481 6.07089 2.62103 4.36877 -0.065082 0.026932 0.007481 12.83760 2.62103 4.92913 0.065082 0.026932 -0.007481 3.39069 2.66379 0.07012 -0.035834 0.009984 0.011106 15.51780 2.66379 9.22778 0.035834 0.009984 -0.011106 25.41431 5.28096 9.15474 0.035834 -0.009984 -0.011106 13.28720 5.28096 -0.00292 -0.035834 -0.009984 0.011106 0.81629 0.00000 1.90371 -0.069118 0.000000 -0.018773 18.09221 0.00000 7.39418 0.069118 0.000000 0.018773 9.97563 0.00000 6.61336 0.024742 0.000000 -0.009411 8.93287 0.00000 2.68454 -0.024742 0.000000 0.009411 3.57274 2.69334 6.00725 0.014413 0.012731 0.028473 15.33575 2.69334 3.29064 -0.014413 0.012731 -0.028473 25.23226 5.25141 3.21761 -0.014413 -0.012731 -0.028473 13.46925 5.25141 5.93421 0.014413 -0.012731 0.028473 20.34575 5.80376 1.43324 0.010305 -0.015228 0.061245 18.35576 5.80376 7.71858 -0.010305 -0.015228 -0.061245 8.45925 2.14099 7.79162 -0.010305 0.015228 -0.061245 10.44924 2.14099 1.50627 0.010305 0.015228 0.061245 19.72479 2.19613 6.16712 0.018942 -0.015207 -0.018550 18.97672 2.19613 2.98470 -0.018942 -0.015207 0.018550 9.08021 5.74862 3.05773 -0.018942 0.015207 0.018550 9.82828 5.74862 6.24016 0.018942 0.015207 -0.018550 3.60888 3.00332 3.11691 -0.011915 -0.006390 0.005169 15.29962 3.00332 6.18098 0.011915 -0.006390 -0.005169 25.19612 4.94142 6.10795 0.011915 0.006390 -0.005169 13.50538 4.94142 3.04387 -0.011915 0.006390 0.005169 12.19697 0.00000 7.94626 0.022364 0.000000 -0.029356 6.71152 0.00000 1.35164 -0.022364 0.000000 0.029356 1.78337 0.00000 2.09192 -0.060230 0.000000 -0.002944 17.12512 0.00000 7.20597 0.060230 0.000000 0.002944 0.36763 0.00000 2.76595 0.041474 0.000000 0.040048 18.54086 0.00000 6.53195 -0.041474 0.000000 -0.040048 10.88459 0.00000 7.03126 -0.011694 0.000000 -0.022712 8.02390 0.00000 2.26664 0.011694 0.000000 0.022712 9.37607 0.00000 7.37786 -0.036709 0.000000 -0.032579 9.53242 0.00000 1.92004 0.036709 0.000000 0.032579 4.17877 2.35648 6.73881 -0.024567 0.049362 -0.006863 14.72972 2.35648 2.55908 0.024567 0.049362 0.006863 24.62622 5.58826 2.48605 0.024567 -0.049362 0.006863 14.07528 5.58826 6.66577 -0.024567 -0.049362 -0.006863 3.02845 1.91538 5.72109 0.010875 -0.031280 0.027397 15.88005 1.91538 3.57680 -0.010875 -0.031280 -0.027397 25.77655 6.02937 3.50376 -0.010875 0.031280 -0.027397 12.92495 6.02937 5.64806 0.010875 0.031280 0.027397 21.16881 5.69005 0.90372 -0.024873 0.010469 0.034918 17.53269 5.69005 8.24810 0.024873 0.010469 -0.034918 7.63619 2.25470 8.32114 0.024873 -0.010469 -0.034918 11.27230 2.25470 0.97675 -0.024873 -0.010469 0.034918 20.65926 6.25110 2.25672 -0.036730 -0.026728 -0.007655 18.04224 6.25110 6.89510 0.036730 -0.026728 0.007655 8.14574 1.69365 6.96814 0.036730 0.026728 0.007655 10.76276 1.69365 2.32976 -0.036730 0.026728 -0.007655 20.33718 2.11005 5.41342 0.037337 0.033326 -0.005572 18.36432 2.11005 3.73840 -0.037337 0.033326 0.005572 8.46781 5.83470 3.81144 -0.037337 -0.033326 0.005572 10.44068 5.83470 5.48645 0.037337 -0.033326 -0.005572 20.12368 1.70491 6.92675 -0.051609 -0.011817 -0.035998 18.57782 1.70491 2.22507 0.051609 -0.011817 0.035998 8.68132 6.23984 2.29811 0.051609 0.011817 0.035998 10.22718 6.23984 6.99979 -0.051609 0.011817 -0.035998 3.67669 2.02138 3.01800 0.000480 -0.002648 0.018940 15.23180 2.02138 6.27989 -0.000480 -0.002648 -0.018940 25.12831 5.92337 6.20686 -0.000480 0.002648 -0.018940 13.57320 5.92337 2.94496 0.000480 0.002648 0.018940 22.55486 3.23272 2.51740 0.026787 -0.029191 0.014794 16.14665 3.23272 6.63442 -0.026787 -0.029191 -0.014794 6.25014 4.71203 6.70745 -0.026787 0.029191 -0.014794 12.65835 4.71203 2.59044 0.026787 0.029191 0.014794 13.14464 0.00000 7.64981 0.008159 0.000000 0.013037 5.76385 0.00000 1.64808 -0.008159 0.000000 -0.013037 12.17947 0.00000 8.92732 0.022204 0.000000 0.017154 6.72902 0.00000 0.37058 -0.022204 0.000000 -0.017154 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0750779733 eV energy without entropy= -689.0750779733 energy(sigma->0) = -689.07507797 d Force = 0.5190022E-02[ 0.342E-02, 0.696E-02] d Energy = 0.5278233E-02-0.882E-04 d Force = 0.3002374E+01[ 0.300E+01, 0.300E+01] d Ewald = 0.2246867E+01 0.756E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005278 1 .order -0.005308 -0.007021 -0.003595 (g-gl).g = 0.312E-01 g.g = 0.313E-01 gl.gl = 0.463E-01 g(Force) = 0.311E-01 g(Stress)= 0.165E-03 ortho = 0.540E-03 gamma = 0.67434 trial = 0.22200 opt step = 0.45490 (harmonic = 0.45490) maximal distance =0.00916816 next E = -689.076994 (d E = -0.00719) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1067267E-02 (-0.1794909E+00) number of electron 560.0000028 magnetization augmentation part 35.1070640 magnetization free energy = -0.676314101083E+03 energy without entropy= -0.676314101083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3692377E-02 (-0.4230315E-02) number of electron 560.0000028 magnetization augmentation part 35.1064282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9723 0.9723 free energy = -0.676317793460E+03 energy without entropy= -0.676317793460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2193805E-03 (-0.7943990E-04) number of electron 560.0000028 magnetization augmentation part 35.1050117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4813 1.0338 1.9289 free energy = -0.676317574079E+03 energy without entropy= -0.676317574079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4193978E-04 (-0.4724444E-04) number of electron 560.0000028 magnetization augmentation part 35.1046337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4591 2.2966 1.0403 1.0403 free energy = -0.676317532140E+03 energy without entropy= -0.676317532140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2122797E-05 (-0.9136548E-05) number of electron 560.0000028 magnetization augmentation part 35.1046337 magnetization free energy = -0.676317534262E+03 energy without entropy= -0.676317534262E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2432 2 -35.2432 3 -34.9612 4 -34.9612 5 -34.8175 6 -34.8175 7 -34.8175 8 -34.8175 9 -38.8204 10 -38.9891 11 -38.8275 12 -38.8275 13 -38.8304 14 -38.8304 15 -38.8304 16 -38.8304 17 -94.9740 18 -94.9740 19 -94.9740 20 -94.9740 21 -94.7236 22 -94.7236 23 -94.7236 24 -94.7236 25 -93.7431 26 -93.7431 27 -93.1891 28 -93.1891 29 -93.0422 30 -93.0422 31 -93.0422 32 -93.0422 33 -74.3004 34 -74.3004 35 -74.3004 36 -74.3004 37 -74.4944 38 -74.4944 39 -74.4944 40 -74.4944 41 -74.4667 42 -74.4667 43 -74.4667 44 -74.4667 45 -74.6282 46 -74.6282 47 -74.6282 48 -74.6282 49 -74.4849 50 -74.4849 51 -74.4849 52 -74.4849 53 -74.3576 54 -74.3576 55 -74.3576 56 -74.3576 57 -74.5661 58 -74.5661 59 -74.5661 60 -74.5661 61 -74.0696 62 -74.0696 63 -74.0696 64 -74.0696 65 -74.9342 66 -74.9342 67 -74.5651 68 -74.5651 69 -74.9016 70 -74.9016 71 -74.9016 72 -74.9016 73 -74.8094 74 -74.8094 75 -74.8094 76 -74.8094 77 -75.0789 78 -75.0789 79 -75.0789 80 -75.0789 81 -74.9546 82 -74.9546 83 -74.9546 84 -74.9546 85 -74.8580 86 -74.8580 87 -38.3968 88 -38.3968 89 -38.8104 90 -38.8104 91 -37.7200 92 -37.7200 93 -38.6605 94 -38.6605 95 -38.0352 96 -38.0352 97 -38.0352 98 -38.0352 99 -38.3730 100 -38.3730 101 -38.3730 102 -38.3730 103 -38.2595 104 -38.2594 105 -38.2595 106 -38.2594 107 -38.4031 108 -38.4031 109 -38.4031 110 -38.4031 111 -38.8070 112 -38.8070 113 -38.8070 114 -38.8070 115 -38.5063 116 -38.5063 117 -38.5063 118 -38.5063 119 -38.4680 120 -38.4680 121 -38.4680 122 -38.4680 123 -38.2743 124 -38.2745 125 -38.2743 126 -38.2745 127 -38.3506 128 -38.3506 129 -38.4910 130 -38.4910 E-fermi : -0.0149 XC(G=0): -8.6858 alpha+bet : -7.9380 Fermi energy: -0.0149027108 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9685 2.00000 2 -27.9685 2.00000 3 -27.7005 2.00000 4 -27.7004 2.00000 5 -27.5542 2.00000 6 -27.5542 2.00000 7 -27.5476 2.00000 8 -27.5474 2.00000 9 -23.4308 2.00000 10 -23.4206 2.00000 11 -23.3666 2.00000 12 -23.3626 2.00000 13 -23.1468 2.00000 14 -23.1415 2.00000 15 -23.0833 2.00000 16 -23.0787 2.00000 17 -19.8484 2.00000 18 -19.8119 2.00000 19 -19.7997 2.00000 20 -19.7678 2.00000 21 -19.7496 2.00000 22 -19.7237 2.00000 23 -19.7173 2.00000 24 -19.7082 2.00000 25 -19.6491 2.00000 26 -19.6440 2.00000 27 -19.5763 2.00000 28 -19.5747 2.00000 29 -19.5744 2.00000 30 -19.5626 2.00000 31 -19.5489 2.00000 32 -19.5418 2.00000 33 -19.5099 2.00000 34 -19.5080 2.00000 35 -19.4717 2.00000 36 -19.4645 2.00000 37 -19.2720 2.00000 38 -19.2360 2.00000 39 -19.1970 2.00000 40 -19.1901 2.00000 41 -19.1809 2.00000 42 -19.1806 2.00000 43 -19.1695 2.00000 44 -19.1558 2.00000 45 -19.1461 2.00000 46 -19.1166 2.00000 47 -19.0858 2.00000 48 -19.0656 2.00000 49 -19.0408 2.00000 50 -19.0213 2.00000 51 -18.9877 2.00000 52 -18.9561 2.00000 53 -18.9478 2.00000 54 -18.9371 2.00000 55 -18.8967 2.00000 56 -18.8911 2.00000 57 -18.8775 2.00000 58 -18.8759 2.00000 59 -18.8574 2.00000 60 -18.8383 2.00000 61 -18.8003 2.00000 62 -18.7733 2.00000 63 -13.4153 2.00000 64 -13.4136 2.00000 65 -12.8273 2.00000 66 -12.8209 2.00000 67 -12.7648 2.00000 68 -12.7614 2.00000 69 -12.6763 2.00000 70 -12.6729 2.00000 71 -11.4877 2.00000 72 -11.4875 2.00000 73 -11.4766 2.00000 74 -11.4745 2.00000 75 -11.4404 2.00000 76 -11.4403 2.00000 77 -11.2351 2.00000 78 -11.2335 2.00000 79 -11.2056 2.00000 80 -11.2011 2.00000 81 -11.1928 2.00000 82 -11.1926 2.00000 83 -11.1398 2.00000 84 -11.1304 2.00000 85 -11.1075 2.00000 86 -11.1006 2.00000 87 -11.0748 2.00000 88 -11.0714 2.00000 89 -11.0522 2.00000 90 -11.0466 2.00000 91 -11.0462 2.00000 92 -11.0425 2.00000 93 -11.0310 2.00000 94 -11.0300 2.00000 95 -9.4452 2.00000 96 -9.2720 2.00000 97 -9.2539 2.00000 98 -9.0987 2.00000 99 -9.0688 2.00000 100 -8.8591 2.00000 101 -8.8460 2.00000 102 -8.6935 2.00000 103 -7.9280 2.00000 104 -7.7708 2.00000 105 -7.7434 2.00000 106 -7.6603 2.00000 107 -7.6339 2.00000 108 -7.6240 2.00000 109 -7.6025 2.00000 110 -7.5948 2.00000 111 -7.5329 2.00000 112 -7.4949 2.00000 113 -7.4765 2.00000 114 -7.4724 2.00000 115 -7.4045 2.00000 116 -7.3732 2.00000 117 -7.3663 2.00000 118 -7.3588 2.00000 119 -7.3189 2.00000 120 -7.3085 2.00000 121 -7.2904 2.00000 122 -7.2513 2.00000 123 -7.1760 2.00000 124 -7.0467 2.00000 125 -7.0160 2.00000 126 -6.9542 2.00000 127 -6.9451 2.00000 128 -6.8605 2.00000 129 -6.7688 2.00000 130 -6.7585 2.00000 131 -6.6459 2.00000 132 -6.6453 2.00000 133 -6.6323 2.00000 134 -6.5766 2.00000 135 -6.5684 2.00000 136 -6.4654 2.00000 137 -6.3768 2.00000 138 -6.3745 2.00000 139 -6.3276 2.00000 140 -6.2326 2.00000 141 -6.2296 2.00000 142 -6.2097 2.00000 143 -6.0806 2.00000 144 -6.0723 2.00000 145 -5.9665 2.00000 146 -5.9597 2.00000 147 -5.7683 2.00000 148 -5.7287 2.00000 149 -5.3164 2.00000 150 -5.2747 2.00000 151 -5.1327 2.00000 152 -5.1043 2.00000 153 -4.9084 2.00000 154 -4.8550 2.00000 155 -4.8443 2.00000 156 -4.7939 2.00000 157 -4.7373 2.00000 158 -4.6307 2.00000 159 -4.5177 2.00000 160 -4.5114 2.00000 161 -4.5095 2.00000 162 -4.4297 2.00000 163 -4.3850 2.00000 164 -4.3267 2.00000 165 -4.3267 2.00000 166 -4.2764 2.00000 167 -4.1469 2.00000 168 -4.1338 2.00000 169 -3.7652 2.00000 170 -3.7424 2.00000 171 -3.7267 2.00000 172 -3.6543 2.00000 173 -3.6266 2.00000 174 -3.5943 2.00000 175 -3.5165 2.00000 176 -3.4959 2.00000 177 -3.4555 2.00000 178 -3.4228 2.00000 179 -3.4022 2.00000 180 -3.3315 2.00000 181 -3.2671 2.00000 182 -3.2665 2.00000 183 -3.2587 2.00000 184 -3.2462 2.00000 185 -3.1830 2.00000 186 -3.1814 2.00000 187 -3.1613 2.00000 188 -3.1249 2.00000 189 -3.1236 2.00000 190 -3.0848 2.00000 191 -3.0472 2.00000 192 -2.9822 2.00000 193 -2.9561 2.00000 194 -2.9318 2.00000 195 -2.9103 2.00000 196 -2.8472 2.00000 197 -2.8347 2.00000 198 -2.8215 2.00000 199 -2.8192 2.00000 200 -2.7592 2.00000 201 -2.7528 2.00000 202 -2.6673 2.00000 203 -2.6032 2.00000 204 -2.6010 2.00000 205 -2.5619 2.00000 206 -2.5502 2.00000 207 -2.5326 2.00000 208 -2.4982 2.00000 209 -2.4075 2.00000 210 -2.3941 2.00000 211 -2.2952 2.00000 212 -2.2592 2.00000 213 -2.2289 2.00000 214 -2.2060 2.00000 215 -2.1564 2.00000 216 -2.1445 2.00000 217 -2.1330 2.00000 218 -2.0916 2.00000 219 -2.0312 2.00000 220 -1.9941 2.00000 221 -1.9618 2.00000 222 -1.9440 2.00000 223 -1.9005 2.00000 224 -1.7925 2.00000 225 -1.7580 2.00000 226 -1.7500 2.00000 227 -1.7207 2.00000 228 -1.6885 2.00000 229 -1.5753 2.00000 230 -1.5697 2.00000 231 -1.5290 2.00000 232 -1.5084 2.00000 233 -1.4919 2.00000 234 -1.4899 2.00000 235 -1.3371 2.00000 236 -1.3210 2.00000 237 -1.2788 2.00000 238 -1.2553 2.00000 239 -1.2070 2.00000 240 -1.1946 2.00000 241 -1.1875 2.00000 242 -1.1658 2.00000 243 -1.1479 2.00000 244 -1.1369 2.00000 245 -1.1230 2.00000 246 -1.0857 2.00000 247 -1.0644 2.00000 248 -1.0388 2.00000 249 -1.0299 2.00000 250 -1.0283 2.00000 251 -1.0067 2.00000 252 -0.9790 2.00000 253 -0.9397 2.00000 254 -0.9379 2.00000 255 -0.9358 2.00000 256 -0.9192 2.00000 257 -0.8879 2.00000 258 -0.8840 2.00000 259 -0.8767 2.00000 260 -0.8742 2.00000 261 -0.8500 2.00000 262 -0.8299 2.00000 263 -0.8120 2.00000 264 -0.8026 2.00000 265 -0.7796 2.00000 266 -0.7718 2.00000 267 -0.7469 2.00000 268 -0.7252 2.00000 269 -0.7176 2.00000 270 -0.7048 2.00000 271 -0.6480 2.00000 272 -0.6318 2.00000 273 -0.6246 2.00000 274 -0.6119 2.00000 275 -0.5750 2.00000 276 -0.5620 2.00000 277 -0.5547 2.00000 278 -0.5374 2.00000 279 -0.3077 2.00000 280 -0.3019 2.00000 281 4.6871 0.00000 282 5.8273 0.00000 283 6.0409 0.00000 284 6.3476 0.00000 285 6.4733 0.00000 286 6.6260 0.00000 287 6.6942 0.00000 288 6.7208 0.00000 289 6.8597 0.00000 290 6.9592 0.00000 291 7.0675 0.00000 292 7.1114 0.00000 293 7.1384 0.00000 294 7.2479 0.00000 295 7.2805 0.00000 296 7.3444 0.00000 297 7.3600 0.00000 298 7.4876 0.00000 299 7.5445 0.00000 300 7.6536 0.00000 301 7.6650 0.00000 302 7.7032 0.00000 303 7.7362 0.00000 304 7.7740 0.00000 305 7.8002 0.00000 306 7.8584 0.00000 307 7.8840 0.00000 308 7.9041 0.00000 309 7.9460 0.00000 310 8.0149 0.00000 311 8.0523 0.00000 312 8.0753 0.00000 313 8.0952 0.00000 314 8.1312 0.00000 315 8.1383 0.00000 316 8.1587 0.00000 317 8.2009 0.00000 318 8.2017 0.00000 319 8.2235 0.00000 320 8.2524 0.00000 321 8.2666 0.00000 322 8.3338 0.00000 323 8.3477 0.00000 324 8.4346 0.00000 325 8.4403 0.00000 326 8.4599 0.00000 327 8.4982 0.00000 328 8.5361 0.00000 329 8.5794 0.00000 330 8.6421 0.00000 331 8.6543 0.00000 332 8.6803 0.00000 333 8.6831 0.00000 334 8.7231 0.00000 335 8.7342 0.00000 336 8.7772 0.00000 337 8.8140 0.00000 338 8.8337 0.00000 339 8.9058 0.00000 340 8.9185 0.00000 341 8.9317 0.00000 342 8.9910 0.00000 343 8.9937 0.00000 344 9.0096 0.00000 345 9.0290 0.00000 346 9.0618 0.00000 347 9.1171 0.00000 348 9.1427 0.00000 349 9.1514 0.00000 350 9.1969 0.00000 351 9.2325 0.00000 352 9.3078 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9685 2.00000 2 -27.9685 2.00000 3 -27.7004 2.00000 4 -27.7004 2.00000 5 -27.5542 2.00000 6 -27.5542 2.00000 7 -27.5475 2.00000 8 -27.5475 2.00000 9 -23.4300 2.00000 10 -23.4214 2.00000 11 -23.3674 2.00000 12 -23.3618 2.00000 13 -23.1473 2.00000 14 -23.1410 2.00000 15 -23.0827 2.00000 16 -23.0793 2.00000 17 -19.8481 2.00000 18 -19.8105 2.00000 19 -19.8001 2.00000 20 -19.7705 2.00000 21 -19.7419 2.00000 22 -19.7323 2.00000 23 -19.7193 2.00000 24 -19.7032 2.00000 25 -19.6486 2.00000 26 -19.6466 2.00000 27 -19.5806 2.00000 28 -19.5786 2.00000 29 -19.5693 2.00000 30 -19.5556 2.00000 31 -19.5492 2.00000 32 -19.5438 2.00000 33 -19.5092 2.00000 34 -19.5089 2.00000 35 -19.4682 2.00000 36 -19.4677 2.00000 37 -19.2698 2.00000 38 -19.2375 2.00000 39 -19.1984 2.00000 40 -19.1871 2.00000 41 -19.1839 2.00000 42 -19.1828 2.00000 43 -19.1742 2.00000 44 -19.1528 2.00000 45 -19.1472 2.00000 46 -19.1146 2.00000 47 -19.0809 2.00000 48 -19.0578 2.00000 49 -19.0446 2.00000 50 -19.0268 2.00000 51 -18.9868 2.00000 52 -18.9575 2.00000 53 -18.9475 2.00000 54 -18.9373 2.00000 55 -18.8976 2.00000 56 -18.8902 2.00000 57 -18.8767 2.00000 58 -18.8756 2.00000 59 -18.8583 2.00000 60 -18.8380 2.00000 61 -18.8001 2.00000 62 -18.7736 2.00000 63 -13.4144 2.00000 64 -13.4144 2.00000 65 -12.8245 2.00000 66 -12.8239 2.00000 67 -12.7634 2.00000 68 -12.7627 2.00000 69 -12.6746 2.00000 70 -12.6742 2.00000 71 -11.4878 2.00000 72 -11.4875 2.00000 73 -11.4760 2.00000 74 -11.4751 2.00000 75 -11.4404 2.00000 76 -11.4403 2.00000 77 -11.2344 2.00000 78 -11.2343 2.00000 79 -11.2044 2.00000 80 -11.2039 2.00000 81 -11.1925 2.00000 82 -11.1919 2.00000 83 -11.1355 2.00000 84 -11.1354 2.00000 85 -11.1037 2.00000 86 -11.1037 2.00000 87 -11.0731 2.00000 88 -11.0730 2.00000 89 -11.0504 2.00000 90 -11.0501 2.00000 91 -11.0437 2.00000 92 -11.0435 2.00000 93 -11.0305 2.00000 94 -11.0305 2.00000 95 -9.4325 2.00000 96 -9.3103 2.00000 97 -9.2339 2.00000 98 -9.1147 2.00000 99 -9.0183 2.00000 100 -8.9215 2.00000 101 -8.7988 2.00000 102 -8.7095 2.00000 103 -7.9137 2.00000 104 -7.8076 2.00000 105 -7.7438 2.00000 106 -7.6366 2.00000 107 -7.6321 2.00000 108 -7.6126 2.00000 109 -7.6036 2.00000 110 -7.5991 2.00000 111 -7.5306 2.00000 112 -7.5287 2.00000 113 -7.4479 2.00000 114 -7.4347 2.00000 115 -7.4076 2.00000 116 -7.3827 2.00000 117 -7.3729 2.00000 118 -7.3613 2.00000 119 -7.3236 2.00000 120 -7.3225 2.00000 121 -7.2739 2.00000 122 -7.2544 2.00000 123 -7.1466 2.00000 124 -7.0625 2.00000 125 -7.0045 2.00000 126 -7.0037 2.00000 127 -6.9502 2.00000 128 -6.9100 2.00000 129 -6.7320 2.00000 130 -6.7264 2.00000 131 -6.6823 2.00000 132 -6.6427 2.00000 133 -6.5979 2.00000 134 -6.5918 2.00000 135 -6.5297 2.00000 136 -6.4626 2.00000 137 -6.4146 2.00000 138 -6.3869 2.00000 139 -6.3029 2.00000 140 -6.2467 2.00000 141 -6.2210 2.00000 142 -6.2147 2.00000 143 -6.0760 2.00000 144 -6.0745 2.00000 145 -5.9681 2.00000 146 -5.9559 2.00000 147 -5.7582 2.00000 148 -5.7389 2.00000 149 -5.3028 2.00000 150 -5.2844 2.00000 151 -5.1524 2.00000 152 -5.0996 2.00000 153 -4.8934 2.00000 154 -4.8724 2.00000 155 -4.8365 2.00000 156 -4.7518 2.00000 157 -4.7192 2.00000 158 -4.6862 2.00000 159 -4.5340 2.00000 160 -4.5100 2.00000 161 -4.4485 2.00000 162 -4.4336 2.00000 163 -4.3764 2.00000 164 -4.3720 2.00000 165 -4.3081 2.00000 166 -4.3005 2.00000 167 -4.1558 2.00000 168 -4.1316 2.00000 169 -3.7748 2.00000 170 -3.7583 2.00000 171 -3.7046 2.00000 172 -3.6561 2.00000 173 -3.6260 2.00000 174 -3.5726 2.00000 175 -3.5494 2.00000 176 -3.4904 2.00000 177 -3.4659 2.00000 178 -3.4415 2.00000 179 -3.3669 2.00000 180 -3.3626 2.00000 181 -3.2726 2.00000 182 -3.2574 2.00000 183 -3.2466 2.00000 184 -3.2192 2.00000 185 -3.1817 2.00000 186 -3.1668 2.00000 187 -3.1621 2.00000 188 -3.1447 2.00000 189 -3.1208 2.00000 190 -3.0813 2.00000 191 -3.0522 2.00000 192 -2.9634 2.00000 193 -2.9567 2.00000 194 -2.9196 2.00000 195 -2.9063 2.00000 196 -2.8881 2.00000 197 -2.8682 2.00000 198 -2.8405 2.00000 199 -2.7936 2.00000 200 -2.7509 2.00000 201 -2.6954 2.00000 202 -2.6895 2.00000 203 -2.6067 2.00000 204 -2.5860 2.00000 205 -2.5620 2.00000 206 -2.5560 2.00000 207 -2.5169 2.00000 208 -2.5029 2.00000 209 -2.4204 2.00000 210 -2.3895 2.00000 211 -2.2828 2.00000 212 -2.2813 2.00000 213 -2.2097 2.00000 214 -2.1966 2.00000 215 -2.1688 2.00000 216 -2.1286 2.00000 217 -2.1272 2.00000 218 -2.0907 2.00000 219 -2.0748 2.00000 220 -2.0242 2.00000 221 -1.9487 2.00000 222 -1.9307 2.00000 223 -1.8719 2.00000 224 -1.8039 2.00000 225 -1.7582 2.00000 226 -1.7580 2.00000 227 -1.7179 2.00000 228 -1.7061 2.00000 229 -1.5674 2.00000 230 -1.5672 2.00000 231 -1.5228 2.00000 232 -1.5207 2.00000 233 -1.4949 2.00000 234 -1.4559 2.00000 235 -1.3383 2.00000 236 -1.3300 2.00000 237 -1.2845 2.00000 238 -1.2416 2.00000 239 -1.2232 2.00000 240 -1.1846 2.00000 241 -1.1832 2.00000 242 -1.1598 2.00000 243 -1.1529 2.00000 244 -1.1284 2.00000 245 -1.1145 2.00000 246 -1.0916 2.00000 247 -1.0843 2.00000 248 -1.0653 2.00000 249 -1.0133 2.00000 250 -1.0040 2.00000 251 -0.9928 2.00000 252 -0.9925 2.00000 253 -0.9754 2.00000 254 -0.9639 2.00000 255 -0.9156 2.00000 256 -0.9156 2.00000 257 -0.8998 2.00000 258 -0.8905 2.00000 259 -0.8709 2.00000 260 -0.8484 2.00000 261 -0.8465 2.00000 262 -0.8299 2.00000 263 -0.7942 2.00000 264 -0.7859 2.00000 265 -0.7806 2.00000 266 -0.7705 2.00000 267 -0.7578 2.00000 268 -0.7426 2.00000 269 -0.7136 2.00000 270 -0.7108 2.00000 271 -0.6841 2.00000 272 -0.6347 2.00000 273 -0.6329 2.00000 274 -0.6030 2.00000 275 -0.5660 2.00000 276 -0.5576 2.00000 277 -0.5529 2.00000 278 -0.5192 2.00000 279 -0.3158 2.00000 280 -0.3090 2.00000 281 5.0621 0.00000 282 5.1910 0.00000 283 6.1341 0.00000 284 6.2350 0.00000 285 6.4993 0.00000 286 6.6849 0.00000 287 6.6987 0.00000 288 6.7371 0.00000 289 6.9240 0.00000 290 6.9959 0.00000 291 7.1539 0.00000 292 7.2150 0.00000 293 7.2868 0.00000 294 7.2950 0.00000 295 7.3227 0.00000 296 7.3239 0.00000 297 7.3971 0.00000 298 7.5221 0.00000 299 7.5533 0.00000 300 7.6048 0.00000 301 7.6346 0.00000 302 7.6527 0.00000 303 7.7151 0.00000 304 7.7588 0.00000 305 7.7767 0.00000 306 7.8342 0.00000 307 7.9090 0.00000 308 7.9095 0.00000 309 7.9302 0.00000 310 7.9583 0.00000 311 7.9745 0.00000 312 8.0260 0.00000 313 8.0552 0.00000 314 8.0849 0.00000 315 8.1212 0.00000 316 8.1423 0.00000 317 8.1585 0.00000 318 8.2102 0.00000 319 8.2506 0.00000 320 8.2521 0.00000 321 8.3323 0.00000 322 8.3766 0.00000 323 8.3796 0.00000 324 8.4300 0.00000 325 8.4477 0.00000 326 8.4954 0.00000 327 8.5091 0.00000 328 8.5123 0.00000 329 8.5643 0.00000 330 8.5649 0.00000 331 8.5815 0.00000 332 8.6343 0.00000 333 8.6544 0.00000 334 8.6975 0.00000 335 8.7198 0.00000 336 8.7565 0.00000 337 8.8151 0.00000 338 8.8640 0.00000 339 8.8956 0.00000 340 8.9068 0.00000 341 8.9634 0.00000 342 8.9753 0.00000 343 8.9919 0.00000 344 9.0298 0.00000 345 9.0332 0.00000 346 9.0701 0.00000 347 9.1207 0.00000 348 9.1684 0.00000 349 9.1815 0.00000 350 9.1840 0.00000 351 9.2265 0.00000 352 9.2291 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9685 2.00000 2 -27.9685 2.00000 3 -27.7005 2.00000 4 -27.7004 2.00000 5 -27.5542 2.00000 6 -27.5542 2.00000 7 -27.5476 2.00000 8 -27.5474 2.00000 9 -23.4292 2.00000 10 -23.4222 2.00000 11 -23.3683 2.00000 12 -23.3609 2.00000 13 -23.1478 2.00000 14 -23.1405 2.00000 15 -23.0822 2.00000 16 -23.0799 2.00000 17 -19.8488 2.00000 18 -19.8122 2.00000 19 -19.7995 2.00000 20 -19.7645 2.00000 21 -19.7345 2.00000 22 -19.7318 2.00000 23 -19.7286 2.00000 24 -19.7076 2.00000 25 -19.6539 2.00000 26 -19.6431 2.00000 27 -19.5764 2.00000 28 -19.5744 2.00000 29 -19.5713 2.00000 30 -19.5603 2.00000 31 -19.5485 2.00000 32 -19.5432 2.00000 33 -19.5109 2.00000 34 -19.5076 2.00000 35 -19.4690 2.00000 36 -19.4673 2.00000 37 -19.2663 2.00000 38 -19.2393 2.00000 39 -19.2019 2.00000 40 -19.1874 2.00000 41 -19.1843 2.00000 42 -19.1828 2.00000 43 -19.1786 2.00000 44 -19.1509 2.00000 45 -19.1480 2.00000 46 -19.1124 2.00000 47 -19.0716 2.00000 48 -19.0539 2.00000 49 -19.0463 2.00000 50 -19.0349 2.00000 51 -18.9885 2.00000 52 -18.9571 2.00000 53 -18.9470 2.00000 54 -18.9378 2.00000 55 -18.8983 2.00000 56 -18.8891 2.00000 57 -18.8763 2.00000 58 -18.8753 2.00000 59 -18.8591 2.00000 60 -18.8378 2.00000 61 -18.8001 2.00000 62 -18.7738 2.00000 63 -13.4152 2.00000 64 -13.4136 2.00000 65 -12.8272 2.00000 66 -12.8212 2.00000 67 -12.7640 2.00000 68 -12.7619 2.00000 69 -12.6765 2.00000 70 -12.6723 2.00000 71 -11.4882 2.00000 72 -11.4872 2.00000 73 -11.4757 2.00000 74 -11.4753 2.00000 75 -11.4404 2.00000 76 -11.4402 2.00000 77 -11.2350 2.00000 78 -11.2336 2.00000 79 -11.2051 2.00000 80 -11.2021 2.00000 81 -11.1936 2.00000 82 -11.1923 2.00000 83 -11.1403 2.00000 84 -11.1297 2.00000 85 -11.1070 2.00000 86 -11.1018 2.00000 87 -11.0751 2.00000 88 -11.0710 2.00000 89 -11.0526 2.00000 90 -11.0461 2.00000 91 -11.0458 2.00000 92 -11.0431 2.00000 93 -11.0308 2.00000 94 -11.0302 2.00000 95 -9.4483 2.00000 96 -9.2621 2.00000 97 -9.2405 2.00000 98 -9.0894 2.00000 99 -9.0737 2.00000 100 -8.8939 2.00000 101 -8.8786 2.00000 102 -8.6466 2.00000 103 -7.9203 2.00000 104 -7.7877 2.00000 105 -7.7507 2.00000 106 -7.6706 2.00000 107 -7.6284 2.00000 108 -7.6241 2.00000 109 -7.6143 2.00000 110 -7.5784 2.00000 111 -7.5448 2.00000 112 -7.4711 2.00000 113 -7.4596 2.00000 114 -7.4305 2.00000 115 -7.4165 2.00000 116 -7.4025 2.00000 117 -7.3636 2.00000 118 -7.3539 2.00000 119 -7.3062 2.00000 120 -7.2950 2.00000 121 -7.2907 2.00000 122 -7.2747 2.00000 123 -7.1834 2.00000 124 -7.0649 2.00000 125 -7.0053 2.00000 126 -6.9650 2.00000 127 -6.9496 2.00000 128 -6.8736 2.00000 129 -6.7969 2.00000 130 -6.7689 2.00000 131 -6.6364 2.00000 132 -6.6341 2.00000 133 -6.5972 2.00000 134 -6.5696 2.00000 135 -6.5386 2.00000 136 -6.4751 2.00000 137 -6.4201 2.00000 138 -6.3850 2.00000 139 -6.3129 2.00000 140 -6.2351 2.00000 141 -6.2193 2.00000 142 -6.2097 2.00000 143 -6.0853 2.00000 144 -6.0683 2.00000 145 -5.9788 2.00000 146 -5.9419 2.00000 147 -5.7500 2.00000 148 -5.7485 2.00000 149 -5.3291 2.00000 150 -5.2382 2.00000 151 -5.1753 2.00000 152 -5.0947 2.00000 153 -4.9080 2.00000 154 -4.8913 2.00000 155 -4.7882 2.00000 156 -4.7568 2.00000 157 -4.7340 2.00000 158 -4.6472 2.00000 159 -4.5853 2.00000 160 -4.5042 2.00000 161 -4.4658 2.00000 162 -4.4026 2.00000 163 -4.3822 2.00000 164 -4.3389 2.00000 165 -4.3341 2.00000 166 -4.3121 2.00000 167 -4.1619 2.00000 168 -4.1285 2.00000 169 -3.7914 2.00000 170 -3.7332 2.00000 171 -3.7261 2.00000 172 -3.6607 2.00000 173 -3.6145 2.00000 174 -3.5944 2.00000 175 -3.4990 2.00000 176 -3.4909 2.00000 177 -3.4884 2.00000 178 -3.4138 2.00000 179 -3.3777 2.00000 180 -3.3768 2.00000 181 -3.2995 2.00000 182 -3.2590 2.00000 183 -3.2385 2.00000 184 -3.2182 2.00000 185 -3.2027 2.00000 186 -3.1499 2.00000 187 -3.1449 2.00000 188 -3.1448 2.00000 189 -3.1067 2.00000 190 -3.0807 2.00000 191 -3.0555 2.00000 192 -2.9893 2.00000 193 -2.9610 2.00000 194 -2.9348 2.00000 195 -2.8728 2.00000 196 -2.8725 2.00000 197 -2.8706 2.00000 198 -2.8241 2.00000 199 -2.7806 2.00000 200 -2.7545 2.00000 201 -2.7104 2.00000 202 -2.6685 2.00000 203 -2.6001 2.00000 204 -2.5790 2.00000 205 -2.5648 2.00000 206 -2.5604 2.00000 207 -2.5561 2.00000 208 -2.4876 2.00000 209 -2.4336 2.00000 210 -2.3829 2.00000 211 -2.3066 2.00000 212 -2.2550 2.00000 213 -2.1958 2.00000 214 -2.1954 2.00000 215 -2.1650 2.00000 216 -2.1508 2.00000 217 -2.1501 2.00000 218 -2.0883 2.00000 219 -2.0154 2.00000 220 -1.9898 2.00000 221 -1.9779 2.00000 222 -1.9419 2.00000 223 -1.9045 2.00000 224 -1.7968 2.00000 225 -1.7646 2.00000 226 -1.7544 2.00000 227 -1.7534 2.00000 228 -1.6941 2.00000 229 -1.5697 2.00000 230 -1.5543 2.00000 231 -1.5236 2.00000 232 -1.5126 2.00000 233 -1.4914 2.00000 234 -1.4513 2.00000 235 -1.3464 2.00000 236 -1.3235 2.00000 237 -1.2870 2.00000 238 -1.2339 2.00000 239 -1.2232 2.00000 240 -1.2217 2.00000 241 -1.1996 2.00000 242 -1.1703 2.00000 243 -1.1478 2.00000 244 -1.1225 2.00000 245 -1.0998 2.00000 246 -1.0994 2.00000 247 -1.0370 2.00000 248 -1.0348 2.00000 249 -1.0338 2.00000 250 -1.0173 2.00000 251 -1.0020 2.00000 252 -0.9896 2.00000 253 -0.9845 2.00000 254 -0.9372 2.00000 255 -0.9197 2.00000 256 -0.9078 2.00000 257 -0.9069 2.00000 258 -0.8946 2.00000 259 -0.8861 2.00000 260 -0.8559 2.00000 261 -0.8467 2.00000 262 -0.8466 2.00000 263 -0.8112 2.00000 264 -0.7996 2.00000 265 -0.7949 2.00000 266 -0.7466 2.00000 267 -0.7367 2.00000 268 -0.7272 2.00000 269 -0.7134 2.00000 270 -0.6997 2.00000 271 -0.6853 2.00000 272 -0.6419 2.00000 273 -0.6411 2.00000 274 -0.6012 2.00000 275 -0.5741 2.00000 276 -0.5588 2.00000 277 -0.5570 2.00000 278 -0.5104 2.00000 279 -0.3137 2.00000 280 -0.3054 2.00000 281 5.2596 0.00000 282 5.4223 0.00000 283 5.4505 0.00000 284 6.0248 0.00000 285 6.6423 0.00000 286 6.6593 0.00000 287 6.8757 0.00000 288 6.9428 0.00000 289 7.0332 0.00000 290 7.0781 0.00000 291 7.1199 0.00000 292 7.1700 0.00000 293 7.3140 0.00000 294 7.3163 0.00000 295 7.3617 0.00000 296 7.3800 0.00000 297 7.3853 0.00000 298 7.4513 0.00000 299 7.4597 0.00000 300 7.5563 0.00000 301 7.6240 0.00000 302 7.7253 0.00000 303 7.7421 0.00000 304 7.8177 0.00000 305 7.8313 0.00000 306 7.8324 0.00000 307 7.8887 0.00000 308 7.8904 0.00000 309 7.9154 0.00000 310 7.9729 0.00000 311 8.0095 0.00000 312 8.0134 0.00000 313 8.0667 0.00000 314 8.0777 0.00000 315 8.1135 0.00000 316 8.1140 0.00000 317 8.1438 0.00000 318 8.1494 0.00000 319 8.1571 0.00000 320 8.2192 0.00000 321 8.2831 0.00000 322 8.3278 0.00000 323 8.3949 0.00000 324 8.4449 0.00000 325 8.4470 0.00000 326 8.5160 0.00000 327 8.5233 0.00000 328 8.5273 0.00000 329 8.5367 0.00000 330 8.6162 0.00000 331 8.6637 0.00000 332 8.6773 0.00000 333 8.6997 0.00000 334 8.7257 0.00000 335 8.7454 0.00000 336 8.7713 0.00000 337 8.7833 0.00000 338 8.8098 0.00000 339 8.8257 0.00000 340 8.8358 0.00000 341 8.9105 0.00000 342 8.9275 0.00000 343 8.9401 0.00000 344 9.0013 0.00000 345 9.0133 0.00000 346 9.0668 0.00000 347 9.0797 0.00000 348 9.1326 0.00000 349 9.1554 0.00000 350 9.1703 0.00000 351 9.2218 0.00000 352 9.2315 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9685 2.00000 2 -27.9685 2.00000 3 -27.7005 2.00000 4 -27.7004 2.00000 5 -27.5542 2.00000 6 -27.5541 2.00000 7 -27.5476 2.00000 8 -27.5474 2.00000 9 -23.4304 2.00000 10 -23.4202 2.00000 11 -23.3664 2.00000 12 -23.3624 2.00000 13 -23.1471 2.00000 14 -23.1419 2.00000 15 -23.0834 2.00000 16 -23.0789 2.00000 17 -19.8625 2.00000 18 -19.8211 2.00000 19 -19.7979 2.00000 20 -19.7499 2.00000 21 -19.7378 2.00000 22 -19.7289 2.00000 23 -19.7190 2.00000 24 -19.7061 2.00000 25 -19.6521 2.00000 26 -19.6423 2.00000 27 -19.6045 2.00000 28 -19.5737 2.00000 29 -19.5561 2.00000 30 -19.5487 2.00000 31 -19.5481 2.00000 32 -19.5417 2.00000 33 -19.5108 2.00000 34 -19.5073 2.00000 35 -19.4717 2.00000 36 -19.4672 2.00000 37 -19.2673 2.00000 38 -19.2350 2.00000 39 -19.1965 2.00000 40 -19.1905 2.00000 41 -19.1810 2.00000 42 -19.1807 2.00000 43 -19.1697 2.00000 44 -19.1477 2.00000 45 -19.1449 2.00000 46 -19.1171 2.00000 47 -19.0813 2.00000 48 -19.0745 2.00000 49 -19.0405 2.00000 50 -19.0257 2.00000 51 -18.9841 2.00000 52 -18.9570 2.00000 53 -18.9516 2.00000 54 -18.9408 2.00000 55 -18.8970 2.00000 56 -18.8909 2.00000 57 -18.8793 2.00000 58 -18.8786 2.00000 59 -18.8570 2.00000 60 -18.8366 2.00000 61 -18.8008 2.00000 62 -18.7741 2.00000 63 -13.4168 2.00000 64 -13.4162 2.00000 65 -12.8289 2.00000 66 -12.8232 2.00000 67 -12.7561 2.00000 68 -12.7554 2.00000 69 -12.6770 2.00000 70 -12.6715 2.00000 71 -11.4888 2.00000 72 -11.4880 2.00000 73 -11.4769 2.00000 74 -11.4749 2.00000 75 -11.4448 2.00000 76 -11.4442 2.00000 77 -11.2339 2.00000 78 -11.2326 2.00000 79 -11.2060 2.00000 80 -11.2014 2.00000 81 -11.1928 2.00000 82 -11.1923 2.00000 83 -11.1415 2.00000 84 -11.1311 2.00000 85 -11.1074 2.00000 86 -11.1005 2.00000 87 -11.0749 2.00000 88 -11.0708 2.00000 89 -11.0512 2.00000 90 -11.0464 2.00000 91 -11.0461 2.00000 92 -11.0439 2.00000 93 -11.0310 2.00000 94 -11.0292 2.00000 95 -9.3916 2.00000 96 -9.1990 2.00000 97 -9.1950 2.00000 98 -9.1424 2.00000 99 -9.0020 2.00000 100 -8.9476 2.00000 101 -8.9292 2.00000 102 -8.7747 2.00000 103 -7.8934 2.00000 104 -7.8427 2.00000 105 -7.8028 2.00000 106 -7.6563 2.00000 107 -7.6557 2.00000 108 -7.6504 2.00000 109 -7.5682 2.00000 110 -7.5365 2.00000 111 -7.5308 2.00000 112 -7.5131 2.00000 113 -7.4646 2.00000 114 -7.4545 2.00000 115 -7.4338 2.00000 116 -7.4219 2.00000 117 -7.3484 2.00000 118 -7.3443 2.00000 119 -7.3321 2.00000 120 -7.3092 2.00000 121 -7.2444 2.00000 122 -7.2100 2.00000 123 -7.1639 2.00000 124 -7.0941 2.00000 125 -7.0259 2.00000 126 -6.9137 2.00000 127 -6.8937 2.00000 128 -6.8834 2.00000 129 -6.7604 2.00000 130 -6.7107 2.00000 131 -6.7075 2.00000 132 -6.6485 2.00000 133 -6.5884 2.00000 134 -6.5572 2.00000 135 -6.5372 2.00000 136 -6.4652 2.00000 137 -6.3536 2.00000 138 -6.3332 2.00000 139 -6.3189 2.00000 140 -6.2845 2.00000 141 -6.2701 2.00000 142 -6.1603 2.00000 143 -6.1380 2.00000 144 -6.1145 2.00000 145 -5.9696 2.00000 146 -5.9501 2.00000 147 -5.7604 2.00000 148 -5.7257 2.00000 149 -5.3226 2.00000 150 -5.2467 2.00000 151 -5.1108 2.00000 152 -5.0932 2.00000 153 -4.9444 2.00000 154 -4.8725 2.00000 155 -4.8054 2.00000 156 -4.7708 2.00000 157 -4.7525 2.00000 158 -4.6259 2.00000 159 -4.5506 2.00000 160 -4.5056 2.00000 161 -4.4739 2.00000 162 -4.4433 2.00000 163 -4.4168 2.00000 164 -4.3389 2.00000 165 -4.3034 2.00000 166 -4.2774 2.00000 167 -4.2334 2.00000 168 -4.2085 2.00000 169 -3.7816 2.00000 170 -3.7505 2.00000 171 -3.7458 2.00000 172 -3.5991 2.00000 173 -3.5819 2.00000 174 -3.5513 2.00000 175 -3.4548 2.00000 176 -3.3975 2.00000 177 -3.3944 2.00000 178 -3.3420 2.00000 179 -3.3380 2.00000 180 -3.3262 2.00000 181 -3.3111 2.00000 182 -3.2389 2.00000 183 -3.2232 2.00000 184 -3.2110 2.00000 185 -3.1725 2.00000 186 -3.1673 2.00000 187 -3.1583 2.00000 188 -3.1231 2.00000 189 -3.1223 2.00000 190 -3.0903 2.00000 191 -3.0777 2.00000 192 -3.0707 2.00000 193 -3.0001 2.00000 194 -2.9673 2.00000 195 -2.9370 2.00000 196 -2.8992 2.00000 197 -2.8818 2.00000 198 -2.8526 2.00000 199 -2.8212 2.00000 200 -2.7837 2.00000 201 -2.7273 2.00000 202 -2.6518 2.00000 203 -2.6280 2.00000 204 -2.6209 2.00000 205 -2.6187 2.00000 206 -2.6096 2.00000 207 -2.5551 2.00000 208 -2.5330 2.00000 209 -2.4087 2.00000 210 -2.3912 2.00000 211 -2.2759 2.00000 212 -2.2350 2.00000 213 -2.2214 2.00000 214 -2.1853 2.00000 215 -2.1595 2.00000 216 -2.1381 2.00000 217 -2.1376 2.00000 218 -2.0521 2.00000 219 -1.9879 2.00000 220 -1.9429 2.00000 221 -1.9291 2.00000 222 -1.9060 2.00000 223 -1.8918 2.00000 224 -1.8283 2.00000 225 -1.7430 2.00000 226 -1.7377 2.00000 227 -1.7297 2.00000 228 -1.7258 2.00000 229 -1.5559 2.00000 230 -1.5495 2.00000 231 -1.5241 2.00000 232 -1.5169 2.00000 233 -1.5035 2.00000 234 -1.4652 2.00000 235 -1.3624 2.00000 236 -1.3421 2.00000 237 -1.2840 2.00000 238 -1.2626 2.00000 239 -1.2273 2.00000 240 -1.1893 2.00000 241 -1.1797 2.00000 242 -1.1426 2.00000 243 -1.1347 2.00000 244 -1.1251 2.00000 245 -1.1228 2.00000 246 -1.0802 2.00000 247 -1.0694 2.00000 248 -1.0449 2.00000 249 -1.0356 2.00000 250 -1.0211 2.00000 251 -0.9898 2.00000 252 -0.9738 2.00000 253 -0.9385 2.00000 254 -0.9335 2.00000 255 -0.9322 2.00000 256 -0.9060 2.00000 257 -0.8989 2.00000 258 -0.8956 2.00000 259 -0.8951 2.00000 260 -0.8758 2.00000 261 -0.8664 2.00000 262 -0.8536 2.00000 263 -0.8234 2.00000 264 -0.8212 2.00000 265 -0.8120 2.00000 266 -0.7716 2.00000 267 -0.7463 2.00000 268 -0.7304 2.00000 269 -0.7167 2.00000 270 -0.7046 2.00000 271 -0.6802 2.00000 272 -0.6475 2.00000 273 -0.6353 2.00000 274 -0.6237 2.00000 275 -0.5978 2.00000 276 -0.5660 2.00000 277 -0.5607 2.00000 278 -0.5346 2.00000 279 -0.3126 2.00000 280 -0.2918 2.00000 281 5.2978 0.00000 282 5.4621 0.00000 283 6.2716 0.00000 284 6.2730 0.00000 285 6.3793 0.00000 286 6.4822 0.00000 287 6.6754 0.00000 288 6.8208 0.00000 289 6.8269 0.00000 290 6.8792 0.00000 291 7.0219 0.00000 292 7.0890 0.00000 293 7.1000 0.00000 294 7.1890 0.00000 295 7.2764 0.00000 296 7.2804 0.00000 297 7.3059 0.00000 298 7.3724 0.00000 299 7.3972 0.00000 300 7.5960 0.00000 301 7.6239 0.00000 302 7.6243 0.00000 303 7.7449 0.00000 304 7.7636 0.00000 305 7.7693 0.00000 306 7.8304 0.00000 307 7.8713 0.00000 308 7.9463 0.00000 309 7.9971 0.00000 310 8.0311 0.00000 311 8.0487 0.00000 312 8.0532 0.00000 313 8.0817 0.00000 314 8.1156 0.00000 315 8.1191 0.00000 316 8.2191 0.00000 317 8.2289 0.00000 318 8.2667 0.00000 319 8.2705 0.00000 320 8.2943 0.00000 321 8.3525 0.00000 322 8.3941 0.00000 323 8.4294 0.00000 324 8.4654 0.00000 325 8.4724 0.00000 326 8.4932 0.00000 327 8.5059 0.00000 328 8.5956 0.00000 329 8.6137 0.00000 330 8.6173 0.00000 331 8.6497 0.00000 332 8.7409 0.00000 333 8.7645 0.00000 334 8.7676 0.00000 335 8.8068 0.00000 336 8.8133 0.00000 337 8.8620 0.00000 338 8.8835 0.00000 339 8.8907 0.00000 340 8.8958 0.00000 341 8.9254 0.00000 342 8.9436 0.00000 343 8.9693 0.00000 344 8.9783 0.00000 345 9.0781 0.00000 346 9.0958 0.00000 347 9.1053 0.00000 348 9.1205 0.00000 349 9.1218 0.00000 350 9.1279 0.00000 351 9.2262 0.00000 352 9.2547 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9685 2.00000 2 -27.9685 2.00000 3 -27.7004 2.00000 4 -27.7004 2.00000 5 -27.5542 2.00000 6 -27.5542 2.00000 7 -27.5475 2.00000 8 -27.5475 2.00000 9 -23.4297 2.00000 10 -23.4210 2.00000 11 -23.3673 2.00000 12 -23.3616 2.00000 13 -23.1477 2.00000 14 -23.1414 2.00000 15 -23.0829 2.00000 16 -23.0795 2.00000 17 -19.8618 2.00000 18 -19.8224 2.00000 19 -19.7982 2.00000 20 -19.7494 2.00000 21 -19.7345 2.00000 22 -19.7307 2.00000 23 -19.7167 2.00000 24 -19.7099 2.00000 25 -19.6490 2.00000 26 -19.6456 2.00000 27 -19.6097 2.00000 28 -19.5637 2.00000 29 -19.5562 2.00000 30 -19.5542 2.00000 31 -19.5487 2.00000 32 -19.5417 2.00000 33 -19.5092 2.00000 34 -19.5092 2.00000 35 -19.4696 2.00000 36 -19.4687 2.00000 37 -19.2646 2.00000 38 -19.2370 2.00000 39 -19.1988 2.00000 40 -19.1863 2.00000 41 -19.1834 2.00000 42 -19.1830 2.00000 43 -19.1734 2.00000 44 -19.1479 2.00000 45 -19.1452 2.00000 46 -19.1155 2.00000 47 -19.0778 2.00000 48 -19.0642 2.00000 49 -19.0439 2.00000 50 -19.0322 2.00000 51 -18.9858 2.00000 52 -18.9555 2.00000 53 -18.9517 2.00000 54 -18.9411 2.00000 55 -18.8979 2.00000 56 -18.8901 2.00000 57 -18.8795 2.00000 58 -18.8778 2.00000 59 -18.8577 2.00000 60 -18.8366 2.00000 61 -18.8006 2.00000 62 -18.7744 2.00000 63 -13.4166 2.00000 64 -13.4164 2.00000 65 -12.8263 2.00000 66 -12.8261 2.00000 67 -12.7561 2.00000 68 -12.7553 2.00000 69 -12.6741 2.00000 70 -12.6740 2.00000 71 -11.4887 2.00000 72 -11.4883 2.00000 73 -11.4762 2.00000 74 -11.4755 2.00000 75 -11.4447 2.00000 76 -11.4444 2.00000 77 -11.2333 2.00000 78 -11.2332 2.00000 79 -11.2047 2.00000 80 -11.2042 2.00000 81 -11.1924 2.00000 82 -11.1918 2.00000 83 -11.1367 2.00000 84 -11.1365 2.00000 85 -11.1036 2.00000 86 -11.1036 2.00000 87 -11.0728 2.00000 88 -11.0727 2.00000 89 -11.0496 2.00000 90 -11.0495 2.00000 91 -11.0445 2.00000 92 -11.0444 2.00000 93 -11.0302 2.00000 94 -11.0301 2.00000 95 -9.3934 2.00000 96 -9.1980 2.00000 97 -9.1903 2.00000 98 -9.1352 2.00000 99 -9.0064 2.00000 100 -8.9562 2.00000 101 -8.9311 2.00000 102 -8.7708 2.00000 103 -7.8934 2.00000 104 -7.8449 2.00000 105 -7.7983 2.00000 106 -7.6668 2.00000 107 -7.6596 2.00000 108 -7.6094 2.00000 109 -7.5821 2.00000 110 -7.5797 2.00000 111 -7.5370 2.00000 112 -7.5245 2.00000 113 -7.4518 2.00000 114 -7.4435 2.00000 115 -7.4144 2.00000 116 -7.3792 2.00000 117 -7.3765 2.00000 118 -7.3588 2.00000 119 -7.3190 2.00000 120 -7.3036 2.00000 121 -7.2395 2.00000 122 -7.2206 2.00000 123 -7.1674 2.00000 124 -7.0957 2.00000 125 -7.0323 2.00000 126 -6.9089 2.00000 127 -6.9004 2.00000 128 -6.8722 2.00000 129 -6.7440 2.00000 130 -6.7419 2.00000 131 -6.7045 2.00000 132 -6.6631 2.00000 133 -6.5778 2.00000 134 -6.5584 2.00000 135 -6.5388 2.00000 136 -6.4820 2.00000 137 -6.3407 2.00000 138 -6.3275 2.00000 139 -6.2902 2.00000 140 -6.2870 2.00000 141 -6.2798 2.00000 142 -6.1614 2.00000 143 -6.1358 2.00000 144 -6.1269 2.00000 145 -5.9629 2.00000 146 -5.9563 2.00000 147 -5.7491 2.00000 148 -5.7366 2.00000 149 -5.2971 2.00000 150 -5.2596 2.00000 151 -5.1179 2.00000 152 -5.1073 2.00000 153 -4.9088 2.00000 154 -4.8989 2.00000 155 -4.8267 2.00000 156 -4.7544 2.00000 157 -4.7052 2.00000 158 -4.6864 2.00000 159 -4.5147 2.00000 160 -4.4893 2.00000 161 -4.4819 2.00000 162 -4.4572 2.00000 163 -4.3939 2.00000 164 -4.3813 2.00000 165 -4.3090 2.00000 166 -4.2821 2.00000 167 -4.2316 2.00000 168 -4.2082 2.00000 169 -3.7953 2.00000 170 -3.7519 2.00000 171 -3.7287 2.00000 172 -3.5833 2.00000 173 -3.5764 2.00000 174 -3.5719 2.00000 175 -3.4673 2.00000 176 -3.3858 2.00000 177 -3.3733 2.00000 178 -3.3462 2.00000 179 -3.3324 2.00000 180 -3.3291 2.00000 181 -3.3230 2.00000 182 -3.2342 2.00000 183 -3.2271 2.00000 184 -3.2132 2.00000 185 -3.1813 2.00000 186 -3.1727 2.00000 187 -3.1638 2.00000 188 -3.1175 2.00000 189 -3.1069 2.00000 190 -3.0931 2.00000 191 -3.0791 2.00000 192 -3.0484 2.00000 193 -3.0086 2.00000 194 -2.9452 2.00000 195 -2.9290 2.00000 196 -2.9163 2.00000 197 -2.8758 2.00000 198 -2.8323 2.00000 199 -2.8023 2.00000 200 -2.7831 2.00000 201 -2.7280 2.00000 202 -2.7215 2.00000 203 -2.6425 2.00000 204 -2.6289 2.00000 205 -2.6006 2.00000 206 -2.5774 2.00000 207 -2.5612 2.00000 208 -2.5582 2.00000 209 -2.4009 2.00000 210 -2.3721 2.00000 211 -2.2618 2.00000 212 -2.2528 2.00000 213 -2.1931 2.00000 214 -2.1874 2.00000 215 -2.1748 2.00000 216 -2.1526 2.00000 217 -2.1313 2.00000 218 -2.0542 2.00000 219 -2.0003 2.00000 220 -1.9422 2.00000 221 -1.9420 2.00000 222 -1.9012 2.00000 223 -1.8838 2.00000 224 -1.8256 2.00000 225 -1.7496 2.00000 226 -1.7409 2.00000 227 -1.7381 2.00000 228 -1.7334 2.00000 229 -1.5540 2.00000 230 -1.5441 2.00000 231 -1.5288 2.00000 232 -1.5153 2.00000 233 -1.4729 2.00000 234 -1.4707 2.00000 235 -1.3683 2.00000 236 -1.3382 2.00000 237 -1.2814 2.00000 238 -1.2773 2.00000 239 -1.2241 2.00000 240 -1.1918 2.00000 241 -1.1659 2.00000 242 -1.1548 2.00000 243 -1.1390 2.00000 244 -1.1311 2.00000 245 -1.1058 2.00000 246 -1.1053 2.00000 247 -1.0670 2.00000 248 -1.0271 2.00000 249 -1.0206 2.00000 250 -1.0160 2.00000 251 -0.9915 2.00000 252 -0.9847 2.00000 253 -0.9601 2.00000 254 -0.9538 2.00000 255 -0.9479 2.00000 256 -0.9172 2.00000 257 -0.8888 2.00000 258 -0.8772 2.00000 259 -0.8711 2.00000 260 -0.8698 2.00000 261 -0.8466 2.00000 262 -0.8429 2.00000 263 -0.8122 2.00000 264 -0.8080 2.00000 265 -0.7920 2.00000 266 -0.7858 2.00000 267 -0.7667 2.00000 268 -0.7658 2.00000 269 -0.7126 2.00000 270 -0.6994 2.00000 271 -0.6744 2.00000 272 -0.6687 2.00000 273 -0.6314 2.00000 274 -0.6258 2.00000 275 -0.6160 2.00000 276 -0.5632 2.00000 277 -0.5571 2.00000 278 -0.5120 2.00000 279 -0.3118 2.00000 280 -0.3063 2.00000 281 5.4682 0.00000 282 5.7000 0.00000 283 5.8434 0.00000 284 5.9161 0.00000 285 6.4344 0.00000 286 6.4976 0.00000 287 6.6459 0.00000 288 6.8159 0.00000 289 6.8177 0.00000 290 6.9329 0.00000 291 7.0742 0.00000 292 7.1014 0.00000 293 7.2277 0.00000 294 7.2669 0.00000 295 7.2962 0.00000 296 7.3465 0.00000 297 7.3830 0.00000 298 7.4702 0.00000 299 7.5207 0.00000 300 7.5601 0.00000 301 7.5977 0.00000 302 7.6093 0.00000 303 7.6396 0.00000 304 7.7706 0.00000 305 7.8265 0.00000 306 7.8687 0.00000 307 7.9122 0.00000 308 7.9258 0.00000 309 7.9261 0.00000 310 7.9733 0.00000 311 8.0482 0.00000 312 8.0709 0.00000 313 8.0848 0.00000 314 8.0953 0.00000 315 8.1597 0.00000 316 8.1864 0.00000 317 8.2132 0.00000 318 8.2228 0.00000 319 8.2420 0.00000 320 8.2455 0.00000 321 8.3897 0.00000 322 8.3976 0.00000 323 8.4076 0.00000 324 8.4559 0.00000 325 8.4767 0.00000 326 8.4777 0.00000 327 8.5216 0.00000 328 8.5547 0.00000 329 8.5658 0.00000 330 8.5723 0.00000 331 8.6373 0.00000 332 8.6650 0.00000 333 8.6804 0.00000 334 8.7603 0.00000 335 8.7720 0.00000 336 8.7997 0.00000 337 8.8186 0.00000 338 8.8358 0.00000 339 8.8892 0.00000 340 8.9120 0.00000 341 8.9271 0.00000 342 9.0108 0.00000 343 9.0668 0.00000 344 9.0716 0.00000 345 9.0906 0.00000 346 9.1027 0.00000 347 9.1491 0.00000 348 9.1498 0.00000 349 9.1736 0.00000 350 9.2096 0.00000 351 9.2329 0.00000 352 9.2503 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9685 2.00000 2 -27.9685 2.00000 3 -27.7005 2.00000 4 -27.7004 2.00000 5 -27.5542 2.00000 6 -27.5541 2.00000 7 -27.5476 2.00000 8 -27.5474 2.00000 9 -23.4288 2.00000 10 -23.4218 2.00000 11 -23.3682 2.00000 12 -23.3608 2.00000 13 -23.1483 2.00000 14 -23.1409 2.00000 15 -23.0824 2.00000 16 -23.0801 2.00000 17 -19.8619 2.00000 18 -19.8223 2.00000 19 -19.7996 2.00000 20 -19.7394 2.00000 21 -19.7348 2.00000 22 -19.7274 2.00000 23 -19.7256 2.00000 24 -19.7144 2.00000 25 -19.6511 2.00000 26 -19.6465 2.00000 27 -19.6002 2.00000 28 -19.5710 2.00000 29 -19.5562 2.00000 30 -19.5518 2.00000 31 -19.5495 2.00000 32 -19.5415 2.00000 33 -19.5104 2.00000 34 -19.5082 2.00000 35 -19.4704 2.00000 36 -19.4675 2.00000 37 -19.2615 2.00000 38 -19.2380 2.00000 39 -19.2024 2.00000 40 -19.1866 2.00000 41 -19.1839 2.00000 42 -19.1804 2.00000 43 -19.1790 2.00000 44 -19.1479 2.00000 45 -19.1454 2.00000 46 -19.1139 2.00000 47 -19.0678 2.00000 48 -19.0630 2.00000 49 -19.0446 2.00000 50 -19.0377 2.00000 51 -18.9855 2.00000 52 -18.9564 2.00000 53 -18.9518 2.00000 54 -18.9420 2.00000 55 -18.8989 2.00000 56 -18.8890 2.00000 57 -18.8806 2.00000 58 -18.8760 2.00000 59 -18.8584 2.00000 60 -18.8364 2.00000 61 -18.8004 2.00000 62 -18.7747 2.00000 63 -13.4170 2.00000 64 -13.4160 2.00000 65 -12.8286 2.00000 66 -12.8236 2.00000 67 -12.7570 2.00000 68 -12.7543 2.00000 69 -12.6769 2.00000 70 -12.6713 2.00000 71 -11.4886 2.00000 72 -11.4885 2.00000 73 -11.4776 2.00000 74 -11.4741 2.00000 75 -11.4446 2.00000 76 -11.4444 2.00000 77 -11.2340 2.00000 78 -11.2325 2.00000 79 -11.2056 2.00000 80 -11.2023 2.00000 81 -11.1932 2.00000 82 -11.1923 2.00000 83 -11.1420 2.00000 84 -11.1305 2.00000 85 -11.1069 2.00000 86 -11.1016 2.00000 87 -11.0753 2.00000 88 -11.0703 2.00000 89 -11.0514 2.00000 90 -11.0462 2.00000 91 -11.0459 2.00000 92 -11.0443 2.00000 93 -11.0310 2.00000 94 -11.0291 2.00000 95 -9.3948 2.00000 96 -9.1932 2.00000 97 -9.1891 2.00000 98 -9.1273 2.00000 99 -9.0144 2.00000 100 -8.9585 2.00000 101 -8.9370 2.00000 102 -8.7669 2.00000 103 -7.8948 2.00000 104 -7.8460 2.00000 105 -7.7959 2.00000 106 -7.6701 2.00000 107 -7.6482 2.00000 108 -7.6159 2.00000 109 -7.5906 2.00000 110 -7.5849 2.00000 111 -7.5401 2.00000 112 -7.5012 2.00000 113 -7.4520 2.00000 114 -7.4378 2.00000 115 -7.4240 2.00000 116 -7.4204 2.00000 117 -7.3427 2.00000 118 -7.3356 2.00000 119 -7.3229 2.00000 120 -7.2922 2.00000 121 -7.2450 2.00000 122 -7.2449 2.00000 123 -7.1609 2.00000 124 -7.1094 2.00000 125 -7.0227 2.00000 126 -6.9047 2.00000 127 -6.8808 2.00000 128 -6.8657 2.00000 129 -6.7708 2.00000 130 -6.7555 2.00000 131 -6.6979 2.00000 132 -6.6297 2.00000 133 -6.6161 2.00000 134 -6.5974 2.00000 135 -6.5196 2.00000 136 -6.4680 2.00000 137 -6.3264 2.00000 138 -6.3065 2.00000 139 -6.2961 2.00000 140 -6.2947 2.00000 141 -6.2807 2.00000 142 -6.1599 2.00000 143 -6.1567 2.00000 144 -6.1133 2.00000 145 -5.9773 2.00000 146 -5.9386 2.00000 147 -5.7492 2.00000 148 -5.7416 2.00000 149 -5.3125 2.00000 150 -5.2048 2.00000 151 -5.1534 2.00000 152 -5.1035 2.00000 153 -4.9180 2.00000 154 -4.8961 2.00000 155 -4.8347 2.00000 156 -4.7582 2.00000 157 -4.7412 2.00000 158 -4.6248 2.00000 159 -4.5118 2.00000 160 -4.4862 2.00000 161 -4.4749 2.00000 162 -4.4685 2.00000 163 -4.4230 2.00000 164 -4.3791 2.00000 165 -4.3064 2.00000 166 -4.2898 2.00000 167 -4.2205 2.00000 168 -4.2199 2.00000 169 -3.7883 2.00000 170 -3.7520 2.00000 171 -3.7453 2.00000 172 -3.6041 2.00000 173 -3.5692 2.00000 174 -3.5423 2.00000 175 -3.4485 2.00000 176 -3.3751 2.00000 177 -3.3646 2.00000 178 -3.3585 2.00000 179 -3.3529 2.00000 180 -3.3123 2.00000 181 -3.3080 2.00000 182 -3.2650 2.00000 183 -3.2360 2.00000 184 -3.1978 2.00000 185 -3.1740 2.00000 186 -3.1654 2.00000 187 -3.1565 2.00000 188 -3.1301 2.00000 189 -3.0960 2.00000 190 -3.0895 2.00000 191 -3.0772 2.00000 192 -3.0515 2.00000 193 -2.9980 2.00000 194 -2.9626 2.00000 195 -2.9442 2.00000 196 -2.9303 2.00000 197 -2.8835 2.00000 198 -2.8177 2.00000 199 -2.8077 2.00000 200 -2.7750 2.00000 201 -2.7242 2.00000 202 -2.7099 2.00000 203 -2.6386 2.00000 204 -2.6298 2.00000 205 -2.6045 2.00000 206 -2.5673 2.00000 207 -2.5590 2.00000 208 -2.5508 2.00000 209 -2.4369 2.00000 210 -2.3547 2.00000 211 -2.2695 2.00000 212 -2.2323 2.00000 213 -2.2010 2.00000 214 -2.1929 2.00000 215 -2.1571 2.00000 216 -2.1548 2.00000 217 -2.1435 2.00000 218 -2.0481 2.00000 219 -2.0120 2.00000 220 -1.9516 2.00000 221 -1.9293 2.00000 222 -1.9039 2.00000 223 -1.8949 2.00000 224 -1.8245 2.00000 225 -1.7722 2.00000 226 -1.7424 2.00000 227 -1.7393 2.00000 228 -1.7290 2.00000 229 -1.5480 2.00000 230 -1.5450 2.00000 231 -1.5308 2.00000 232 -1.5121 2.00000 233 -1.4727 2.00000 234 -1.4556 2.00000 235 -1.3538 2.00000 236 -1.3316 2.00000 237 -1.2842 2.00000 238 -1.2654 2.00000 239 -1.2317 2.00000 240 -1.2101 2.00000 241 -1.1947 2.00000 242 -1.1773 2.00000 243 -1.1390 2.00000 244 -1.1355 2.00000 245 -1.1184 2.00000 246 -1.1152 2.00000 247 -1.0338 2.00000 248 -1.0293 2.00000 249 -1.0277 2.00000 250 -1.0136 2.00000 251 -1.0049 2.00000 252 -0.9516 2.00000 253 -0.9417 2.00000 254 -0.9186 2.00000 255 -0.9161 2.00000 256 -0.9122 2.00000 257 -0.9069 2.00000 258 -0.9016 2.00000 259 -0.8909 2.00000 260 -0.8578 2.00000 261 -0.8529 2.00000 262 -0.8345 2.00000 263 -0.8331 2.00000 264 -0.8015 2.00000 265 -0.7930 2.00000 266 -0.7918 2.00000 267 -0.7612 2.00000 268 -0.7426 2.00000 269 -0.7206 2.00000 270 -0.7143 2.00000 271 -0.6713 2.00000 272 -0.6537 2.00000 273 -0.6396 2.00000 274 -0.6332 2.00000 275 -0.6254 2.00000 276 -0.5862 2.00000 277 -0.5452 2.00000 278 -0.5045 2.00000 279 -0.3114 2.00000 280 -0.3015 2.00000 281 5.5639 0.00000 282 5.7118 0.00000 283 5.9902 0.00000 284 6.0521 0.00000 285 6.1064 0.00000 286 6.2061 0.00000 287 6.4586 0.00000 288 6.6861 0.00000 289 7.0022 0.00000 290 7.0317 0.00000 291 7.1636 0.00000 292 7.1837 0.00000 293 7.2262 0.00000 294 7.3559 0.00000 295 7.3873 0.00000 296 7.3941 0.00000 297 7.4077 0.00000 298 7.4218 0.00000 299 7.4700 0.00000 300 7.5828 0.00000 301 7.6024 0.00000 302 7.6844 0.00000 303 7.7709 0.00000 304 7.7854 0.00000 305 7.8030 0.00000 306 7.8370 0.00000 307 7.8459 0.00000 308 7.9012 0.00000 309 7.9609 0.00000 310 8.0068 0.00000 311 8.0126 0.00000 312 8.0774 0.00000 313 8.1200 0.00000 314 8.1427 0.00000 315 8.1439 0.00000 316 8.1528 0.00000 317 8.2072 0.00000 318 8.2320 0.00000 319 8.2502 0.00000 320 8.2981 0.00000 321 8.3249 0.00000 322 8.3568 0.00000 323 8.3784 0.00000 324 8.4238 0.00000 325 8.4321 0.00000 326 8.4470 0.00000 327 8.4829 0.00000 328 8.5364 0.00000 329 8.5567 0.00000 330 8.5777 0.00000 331 8.5882 0.00000 332 8.6456 0.00000 333 8.6900 0.00000 334 8.7562 0.00000 335 8.7755 0.00000 336 8.7886 0.00000 337 8.8186 0.00000 338 8.8508 0.00000 339 8.8722 0.00000 340 8.8936 0.00000 341 8.9433 0.00000 342 8.9439 0.00000 343 8.9632 0.00000 344 9.0788 0.00000 345 9.0826 0.00000 346 9.1601 0.00000 347 9.1804 0.00000 348 9.2011 0.00000 349 9.2384 0.00000 350 9.2536 0.00000 351 9.3051 0.00000 352 9.3133 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.156 -0.000 -0.001 -0.002 -0.000 -0.000 -0.002 0.156 -2.164 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.720 -0.000 -0.000 -16.475 -0.000 -0.000 -0.001 -0.001 -0.000 -16.723 0.002 -0.000 -16.478 0.002 -0.002 -0.002 -0.000 0.002 -16.723 -0.000 0.002 -16.477 -0.000 -0.000 -16.475 -0.000 -0.000 -16.226 -0.000 -0.000 -0.000 -0.001 -0.000 -16.478 0.002 -0.000 -16.229 0.002 -0.002 -0.002 -0.000 0.002 -16.477 -0.000 0.002 -16.228 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.031 0.000 0.010 0.031 0.000 0.000 0.001 -0.001 0.001 -0.006 0.224 0.000 0.058 0.030 0.000 -0.051 -0.013 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 3.443 0.000 0.000 -1.412 0.000 0.000 0.037 0.004 0.000 0.000 0.000 -0.010 0.058 0.000 3.251 0.039 0.000 -1.258 -0.024 0.000 0.000 0.028 -0.014 -0.004 -0.031 0.030 0.000 0.039 3.291 0.000 -0.024 -1.286 0.000 0.000 -0.023 -0.011 -0.006 0.000 0.000 -1.412 0.000 0.000 1.392 0.000 0.000 -0.029 -0.004 0.000 0.000 0.000 0.010 -0.051 0.000 -1.258 -0.024 0.000 1.273 0.010 0.000 0.000 -0.023 0.016 0.004 0.031 -0.013 0.000 -0.024 -1.286 0.000 0.010 1.291 0.000 0.000 0.018 0.010 0.008 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.004 0.000 0.000 -0.004 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.028 -0.023 0.000 -0.023 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.011 0.000 0.016 0.010 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.004 -0.006 0.000 0.004 0.008 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3003506 Edisp (eV): -12.75941 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.44501 1163.44501 1163.44501 Ewald -5528.89364 -8404.32789 -7209.08677 -0.00000 -0.00000 395.46119 Hartree 5744.34177 3848.50537 4360.38088 -0.00002 0.00001 257.49309 E(xc) -2509.74525 -2514.28802 -2510.47333 0.00014 0.00003 1.32005 Local -8513.94994 -3954.90936 -5433.97511 0.00180 -0.00004 -626.44289 n-local -687.97141 -697.44808 -687.41703 -0.01437 -0.00016 -1.98875 augment 157.54751 170.88553 155.25273 -0.00191 0.00024 -0.70725 Kinetic 10188.81262 10403.31328 10174.59085 0.06277 0.00181 -24.81624 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87174 -15.06246 -13.76672 -0.00000 0.00000 0.39958 ------------------------------------------------------------------------------------- Total -0.28508 0.11338 -1.04948 0.00000 0.00000 0.71878 in kB -0.30775 0.12239 -1.13294 0.00000 0.00000 0.77594 external pressure = -0.44 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.16 direct lattice vectors reciprocal lattice vectors 19.791901560 0.000000000 -0.143572358 0.050560022 -0.062921412 0.004729237 9.895950780 7.946420504 -0.071786179 0.000000000 0.125842824 0.000000000 -0.883280919 0.000000000 9.443108984 0.000768711 0.000000000 0.105969230 length of vectors 19.792422297 12.691752989 9.484328783 0.080856575 0.125842824 0.105972018 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 -.923E-06 0.488E+02 0.127E+03 -.838E-11 -.491E+02 0.735E+00 -.136E-19 0.297E+00 0.393E-02 -.805E-06 -.468E-03 0.128E+03 0.923E-06 -.488E+02 -.127E+03 0.644E-11 0.491E+02 -.735E+00 0.136E-19 -.297E+00 -.393E-02 0.805E-06 0.468E-03 -.134E+03 0.752E-05 0.621E+02 0.133E+03 0.675E-11 -.620E+02 0.335E+00 -.847E-21 -.102E+00 0.477E-02 0.510E-06 0.519E-02 0.134E+03 -.752E-05 -.621E+02 -.133E+03 -.448E-11 0.620E+02 -.335E+00 0.847E-21 0.102E+00 -.477E-02 -.510E-06 -.519E-02 -.364E+02 -.756E+02 -.631E+02 0.359E+02 0.750E+02 0.636E+02 0.388E+00 0.585E+00 -.394E+00 0.190E-02 0.575E-02 -.439E-02 0.364E+02 -.756E+02 0.631E+02 -.359E+02 0.750E+02 -.636E+02 -.388E+00 0.585E+00 0.394E+00 -.190E-02 0.575E-02 0.439E-02 0.364E+02 0.756E+02 0.631E+02 -.359E+02 -.750E+02 -.636E+02 -.388E+00 -.585E+00 0.394E+00 -.190E-02 -.575E-02 0.439E-02 -.364E+02 0.756E+02 -.631E+02 0.359E+02 -.750E+02 0.636E+02 0.388E+00 -.585E+00 -.394E+00 0.190E-02 -.575E-02 -.439E-02 -.675E-12 0.352E-13 -.219E-11 -.215E-11 -.790E-12 0.147E-12 -.252E-28 0.000E+00 -.202E-27 0.751E-12 -.904E-13 0.417E-12 0.336E-13 0.100E-12 -.266E-14 0.187E-12 0.322E-12 0.125E-12 0.000E+00 0.000E+00 -.101E-27 0.134E-12 -.150E-11 -.282E-12 -.592E-13 -.345E-13 -.383E-13 0.237E-11 0.477E-12 0.329E-12 0.986E-28 0.000E+00 0.000E+00 -.183E-12 0.507E-12 0.134E-11 -.461E-12 -.427E-12 0.183E-11 0.843E-12 -.391E-12 0.418E-12 0.000E+00 0.000E+00 0.000E+00 -.687E-12 -.892E-13 -.312E-12 -.173E+01 -.264E+00 0.992E+00 0.158E+01 0.335E+00 -.118E+01 0.160E+00 -.981E-01 0.149E+00 -.271E-04 -.243E-03 0.296E-03 0.173E+01 -.264E+00 -.992E+00 -.158E+01 0.335E+00 0.118E+01 -.160E+00 -.981E-01 -.149E+00 0.275E-04 -.243E-03 -.296E-03 0.173E+01 0.264E+00 -.992E+00 -.158E+01 -.335E+00 0.118E+01 -.160E+00 0.981E-01 -.149E+00 0.271E-04 0.243E-03 -.296E-03 -.173E+01 0.264E+00 0.992E+00 0.158E+01 -.335E+00 -.118E+01 0.160E+00 0.981E-01 0.149E+00 -.275E-04 0.243E-03 0.296E-03 -.494E+02 0.301E+01 -.363E+01 0.484E+02 -.454E+01 0.413E+01 0.993E+00 0.155E+01 -.529E+00 0.506E-02 -.130E-03 0.508E-03 0.494E+02 0.301E+01 0.363E+01 -.484E+02 -.454E+01 -.413E+01 -.993E+00 0.155E+01 0.529E+00 -.506E-02 -.130E-03 -.508E-03 0.494E+02 -.301E+01 0.363E+01 -.484E+02 0.454E+01 -.413E+01 -.993E+00 -.155E+01 0.529E+00 -.506E-02 0.130E-03 -.508E-03 -.494E+02 -.301E+01 -.363E+01 0.484E+02 0.454E+01 0.413E+01 0.993E+00 -.155E+01 -.529E+00 0.506E-02 0.130E-03 0.508E-03 0.543E+02 0.199E+01 0.104E+02 -.568E+02 -.398E+00 -.106E+02 0.253E+01 -.156E+01 0.247E+00 -.483E-02 -.177E-02 -.690E-03 -.543E+02 0.199E+01 -.104E+02 0.568E+02 -.398E+00 0.106E+02 -.253E+01 -.156E+01 -.247E+00 0.483E-02 -.177E-02 0.690E-03 -.543E+02 -.199E+01 -.104E+02 0.568E+02 0.398E+00 0.106E+02 -.253E+01 0.156E+01 -.247E+00 0.483E-02 0.177E-02 0.690E-03 0.543E+02 -.199E+01 0.104E+02 -.568E+02 0.398E+00 -.106E+02 0.253E+01 0.156E+01 0.247E+00 -.483E-02 0.177E-02 -.690E-03 0.750E+01 0.209E-05 -.462E+02 -.785E+01 0.647E-11 0.464E+02 0.314E+00 0.000E+00 -.241E+00 0.533E-02 0.537E-06 0.777E-02 -.750E+01 -.209E-05 0.462E+02 0.785E+01 -.634E-11 -.464E+02 -.314E+00 0.000E+00 0.241E+00 -.533E-02 -.537E-06 -.777E-02 0.327E+02 -.217E-06 0.649E+02 -.333E+02 -.441E-14 -.654E+02 0.600E+00 0.000E+00 0.551E+00 0.709E-02 0.672E-06 0.204E-02 -.327E+02 0.217E-06 -.649E+02 0.333E+02 0.787E-12 0.654E+02 -.600E+00 0.000E+00 -.551E+00 -.709E-02 -.672E-06 -.204E-02 0.175E+02 -.775E+02 0.300E+02 -.179E+02 0.776E+02 -.304E+02 0.368E+00 -.720E-01 0.322E+00 0.232E-02 -.131E-03 0.682E-03 -.175E+02 -.775E+02 -.300E+02 0.179E+02 0.776E+02 0.304E+02 -.368E+00 -.720E-01 -.322E+00 -.232E-02 -.130E-03 -.682E-03 -.175E+02 0.775E+02 -.300E+02 0.179E+02 -.776E+02 0.304E+02 -.368E+00 0.720E-01 -.322E+00 -.232E-02 0.131E-03 -.682E-03 0.175E+02 0.775E+02 0.300E+02 -.179E+02 -.776E+02 -.304E+02 0.368E+00 0.720E-01 0.322E+00 0.232E-02 0.130E-03 0.682E-03 0.202E+02 -.223E+03 0.957E+02 -.302E+02 0.258E+03 -.115E+03 0.101E+02 -.359E+02 0.192E+02 0.336E-02 0.826E-03 -.748E-03 -.202E+02 -.223E+03 -.957E+02 0.302E+02 0.258E+03 0.115E+03 -.101E+02 -.359E+02 -.192E+02 -.336E-02 0.826E-03 0.748E-03 -.202E+02 0.223E+03 -.957E+02 0.302E+02 -.258E+03 0.115E+03 -.101E+02 0.359E+02 -.192E+02 -.336E-02 -.826E-03 0.748E-03 0.202E+02 0.223E+03 0.957E+02 -.302E+02 -.258E+03 -.115E+03 0.101E+02 0.359E+02 0.192E+02 0.336E-02 -.826E-03 -.748E-03 0.942E+01 0.225E+03 0.110E+03 -.170E+02 -.261E+03 -.132E+03 0.764E+01 0.365E+02 0.219E+02 -.896E-03 -.402E-02 0.107E-02 -.942E+01 0.225E+03 -.110E+03 0.170E+02 -.261E+03 0.132E+03 -.764E+01 0.365E+02 -.219E+02 0.896E-03 -.402E-02 -.107E-02 -.942E+01 -.225E+03 -.110E+03 0.170E+02 0.261E+03 0.132E+03 -.764E+01 -.365E+02 -.219E+02 0.896E-03 0.402E-02 -.107E-02 0.942E+01 -.225E+03 0.110E+03 -.170E+02 0.261E+03 -.132E+03 0.764E+01 -.365E+02 0.219E+02 -.896E-03 0.402E-02 0.107E-02 0.414E+02 0.903E+01 -.228E+03 -.562E+02 -.102E+02 0.268E+03 0.150E+02 0.117E+01 -.410E+02 0.291E-02 0.991E-03 0.140E-03 -.414E+02 0.903E+01 0.228E+03 0.562E+02 -.102E+02 -.268E+03 -.150E+02 0.117E+01 0.410E+02 -.290E-02 0.991E-03 -.140E-03 -.414E+02 -.903E+01 0.228E+03 0.562E+02 0.102E+02 -.268E+03 -.150E+02 -.117E+01 0.410E+02 -.291E-02 -.991E-03 -.140E-03 0.414E+02 -.903E+01 -.228E+03 -.562E+02 0.102E+02 0.268E+03 0.150E+02 -.117E+01 -.410E+02 0.290E-02 -.991E-03 0.140E-03 -.903E+01 -.197E+03 0.107E+03 0.913E+00 0.232E+03 -.125E+03 0.812E+01 -.344E+02 0.179E+02 0.143E-02 -.299E-03 -.125E-02 0.903E+01 -.197E+03 -.107E+03 -.913E+00 0.232E+03 0.125E+03 -.812E+01 -.344E+02 -.179E+02 -.143E-02 -.298E-03 0.125E-02 0.903E+01 0.197E+03 -.107E+03 -.913E+00 -.232E+03 0.125E+03 -.812E+01 0.344E+02 -.179E+02 -.143E-02 0.299E-03 0.125E-02 -.903E+01 0.197E+03 0.107E+03 0.913E+00 -.232E+03 -.125E+03 0.812E+01 0.344E+02 0.179E+02 0.143E-02 0.298E-03 -.125E-02 0.104E+02 0.195E+03 0.107E+03 -.216E+02 -.227E+03 -.124E+03 0.113E+02 0.315E+02 0.171E+02 0.479E-02 -.250E-02 0.185E-02 -.104E+02 0.195E+03 -.107E+03 0.216E+02 -.227E+03 0.124E+03 -.113E+02 0.315E+02 -.171E+02 -.479E-02 -.250E-02 -.185E-02 -.104E+02 -.195E+03 -.107E+03 0.216E+02 0.227E+03 0.124E+03 -.113E+02 -.315E+02 -.171E+02 -.479E-02 0.250E-02 -.185E-02 0.104E+02 -.195E+03 0.107E+03 -.216E+02 0.227E+03 -.124E+03 0.113E+02 -.315E+02 0.171E+02 0.479E-02 0.250E-02 0.185E-02 0.228E+02 -.406E+01 -.222E+03 -.356E+02 0.461E+01 0.262E+03 0.129E+02 -.536E+00 -.395E+02 0.625E-02 -.318E-02 0.631E-02 -.228E+02 -.406E+01 0.222E+03 0.356E+02 0.461E+01 -.262E+03 -.129E+02 -.536E+00 0.395E+02 -.625E-02 -.319E-02 -.631E-02 -.228E+02 0.406E+01 0.222E+03 0.356E+02 -.461E+01 -.262E+03 -.129E+02 0.536E+00 0.395E+02 -.625E-02 0.318E-02 -.631E-02 0.228E+02 0.406E+01 -.222E+03 -.356E+02 -.461E+01 0.262E+03 0.129E+02 0.536E+00 -.395E+02 0.625E-02 0.319E-02 0.631E-02 -.244E+03 -.466E+02 -.173E+02 0.284E+03 0.531E+02 0.224E+02 -.404E+02 -.642E+01 -.508E+01 0.298E-02 0.771E-03 -.314E-02 0.244E+03 -.466E+02 0.173E+02 -.284E+03 0.531E+02 -.224E+02 0.404E+02 -.642E+01 0.508E+01 -.298E-02 0.772E-03 0.314E-02 0.244E+03 0.466E+02 0.173E+02 -.284E+03 -.531E+02 -.224E+02 0.404E+02 0.642E+01 0.508E+01 -.298E-02 -.771E-03 0.314E-02 -.244E+03 0.466E+02 -.173E+02 0.284E+03 -.531E+02 0.224E+02 -.404E+02 0.642E+01 -.508E+01 0.298E-02 -.772E-03 -.314E-02 -.276E+03 0.230E+02 -.716E+00 0.323E+03 -.253E+02 0.128E+01 -.472E+02 0.224E+01 -.594E+00 0.371E-02 -.750E-04 0.151E-02 0.276E+03 0.230E+02 0.716E+00 -.323E+03 -.253E+02 -.128E+01 0.472E+02 0.224E+01 0.594E+00 -.371E-02 -.756E-04 -.151E-02 0.276E+03 -.230E+02 0.716E+00 -.323E+03 0.253E+02 -.128E+01 0.472E+02 -.224E+01 0.594E+00 -.371E-02 0.750E-04 -.151E-02 -.276E+03 -.230E+02 -.716E+00 0.323E+03 0.253E+02 0.128E+01 -.472E+02 -.224E+01 -.594E+00 0.371E-02 0.756E-04 0.151E-02 -.138E+02 0.124E-04 -.114E+03 0.388E+00 0.314E-11 0.818E+02 0.136E+02 -.271E-19 0.321E+02 -.880E-02 0.102E-07 0.541E-02 0.138E+02 -.124E-04 0.114E+03 -.388E+00 -.133E-11 -.818E+02 -.136E+02 0.271E-19 -.321E+02 0.880E-02 -.102E-07 -.541E-02 0.259E+00 0.523E-05 -.995E+02 -.418E+01 0.402E-13 0.663E+02 0.393E+01 -.271E-19 0.333E+02 0.514E-02 -.792E-07 -.273E-02 -.259E+00 -.523E-05 0.995E+02 0.418E+01 -.338E-11 -.663E+02 -.393E+01 0.271E-19 -.333E+02 -.514E-02 0.792E-07 0.273E-02 0.237E+02 0.514E+02 -.251E+01 -.279E+02 -.189E+02 -.565E+01 0.420E+01 -.325E+02 0.818E+01 0.951E-03 0.124E-02 0.314E-02 -.237E+02 0.514E+02 0.251E+01 0.279E+02 -.189E+02 0.565E+01 -.420E+01 -.325E+02 -.818E+01 -.951E-03 0.124E-02 -.314E-02 -.237E+02 -.514E+02 0.251E+01 0.279E+02 0.189E+02 0.565E+01 -.420E+01 0.325E+02 -.818E+01 -.951E-03 -.124E-02 -.314E-02 0.237E+02 -.514E+02 -.251E+01 -.279E+02 0.189E+02 -.565E+01 0.420E+01 0.325E+02 0.818E+01 0.951E-03 -.124E-02 0.314E-02 0.207E+02 -.112E+03 0.130E+03 -.587E+02 0.107E+03 -.143E+03 0.380E+02 0.476E+01 0.136E+02 0.210E-02 0.163E-03 -.183E-02 -.207E+02 -.112E+03 -.130E+03 0.587E+02 0.107E+03 0.143E+03 -.380E+02 0.476E+01 -.136E+02 -.210E-02 0.163E-03 0.183E-02 -.207E+02 0.112E+03 -.130E+03 0.587E+02 -.107E+03 0.143E+03 -.380E+02 -.476E+01 -.136E+02 -.210E-02 -.163E-03 0.183E-02 0.207E+02 0.112E+03 0.130E+03 -.587E+02 -.107E+03 -.143E+03 0.380E+02 -.476E+01 0.136E+02 0.210E-02 -.163E-03 -.183E-02 0.230E+02 0.998E+02 0.107E+03 -.590E+02 -.866E+02 -.108E+03 0.360E+02 -.133E+02 0.783E+00 0.942E-02 -.831E-03 -.158E-02 -.230E+02 0.998E+02 -.107E+03 0.590E+02 -.866E+02 0.108E+03 -.360E+02 -.133E+02 -.783E+00 -.941E-02 -.832E-03 0.158E-02 -.230E+02 -.998E+02 -.107E+03 0.590E+02 0.866E+02 0.108E+03 -.360E+02 0.133E+02 -.783E+00 -.942E-02 0.831E-03 0.158E-02 0.230E+02 -.998E+02 0.107E+03 -.590E+02 0.866E+02 -.108E+03 0.360E+02 0.133E+02 0.783E+00 0.941E-02 0.832E-03 -.158E-02 -.213E+02 0.305E+02 -.267E+02 0.435E+02 -.876E+01 0.393E+02 -.221E+02 -.217E+02 -.127E+02 0.469E-02 -.386E-02 0.183E-02 0.213E+02 0.305E+02 0.267E+02 -.435E+02 -.876E+01 -.393E+02 0.221E+02 -.217E+02 0.127E+02 -.469E-02 -.386E-02 -.183E-02 0.213E+02 -.305E+02 0.267E+02 -.435E+02 0.876E+01 -.393E+02 0.221E+02 0.217E+02 0.127E+02 -.469E-02 0.386E-02 -.183E-02 -.213E+02 -.305E+02 -.267E+02 0.435E+02 0.876E+01 0.393E+02 -.221E+02 0.217E+02 -.127E+02 0.469E-02 0.386E-02 0.183E-02 0.321E+02 0.681E-05 -.521E+02 -.603E+02 0.297E-11 0.295E+02 0.282E+02 -.136E-19 0.225E+02 0.227E-02 -.389E-06 -.676E-02 -.321E+02 -.681E-05 0.521E+02 0.603E+02 -.310E-11 -.295E+02 -.282E+02 0.136E-19 -.225E+02 -.227E-02 0.389E-06 0.676E-02 -.723E+02 -.213E-06 -.345E+02 0.798E+02 0.637E-12 0.359E+02 -.771E+01 0.000E+00 -.139E+01 0.124E-02 -.411E-07 0.743E-03 0.723E+02 0.213E-06 0.345E+02 -.798E+02 -.447E-12 -.359E+02 0.771E+01 0.000E+00 0.139E+01 -.124E-02 0.411E-07 -.743E-03 0.311E+02 0.163E-05 -.918E+02 -.350E+02 0.277E-12 0.993E+02 0.398E+01 0.000E+00 -.746E+01 0.298E-03 0.646E-07 -.105E-04 -.311E+02 -.163E-05 0.918E+02 0.350E+02 0.124E-12 -.993E+02 -.398E+01 0.000E+00 0.746E+01 -.298E-03 -.646E-07 0.105E-04 -.526E+02 -.186E-05 -.380E+02 0.592E+02 0.406E-12 0.409E+02 -.667E+01 -.212E-21 -.294E+01 0.116E-02 -.596E-07 -.848E-05 0.526E+02 0.186E-05 0.380E+02 -.592E+02 -.776E-12 -.409E+02 0.667E+01 0.212E-21 0.294E+01 -.116E-02 0.596E-07 0.848E-05 0.480E+02 0.122E-05 -.869E+02 -.532E+02 -.116E-12 0.934E+02 0.519E+01 0.000E+00 -.661E+01 0.513E-03 0.251E-07 -.328E-03 -.480E+02 -.122E-05 0.869E+02 0.532E+02 -.352E-12 -.934E+02 -.519E+01 0.000E+00 0.661E+01 -.513E-03 -.251E-07 0.328E-03 -.340E+02 0.300E+02 -.477E+02 0.382E+02 -.322E+02 0.528E+02 -.424E+01 0.217E+01 -.511E+01 -.197E-03 0.141E-03 -.370E-03 0.340E+02 0.300E+02 0.477E+02 -.382E+02 -.322E+02 -.528E+02 0.424E+01 0.217E+01 0.511E+01 0.197E-03 0.141E-03 0.370E-03 0.340E+02 -.300E+02 0.477E+02 -.382E+02 0.322E+02 -.528E+02 0.424E+01 -.217E+01 0.511E+01 0.197E-03 -.141E-03 0.370E-03 -.340E+02 -.300E+02 -.477E+02 0.382E+02 0.322E+02 0.528E+02 -.424E+01 -.217E+01 -.511E+01 -.197E-03 -.141E-03 -.370E-03 0.418E+02 0.632E+02 0.228E+02 -.461E+02 -.692E+02 -.250E+02 0.430E+01 0.589E+01 0.229E+01 0.317E-03 -.322E-03 -.160E-03 -.418E+02 0.632E+02 -.228E+02 0.461E+02 -.692E+02 0.250E+02 -.430E+01 0.589E+01 -.229E+01 -.317E-03 -.323E-03 0.160E-03 -.418E+02 -.632E+02 -.228E+02 0.461E+02 0.692E+02 0.250E+02 -.430E+01 -.589E+01 -.229E+01 -.317E-03 0.322E-03 0.160E-03 0.418E+02 -.632E+02 0.228E+02 -.461E+02 0.692E+02 -.250E+02 0.430E+01 -.589E+01 0.229E+01 0.317E-03 0.323E-03 -.160E-03 -.598E+02 -.154E+02 0.505E+02 0.664E+02 0.145E+02 -.549E+02 -.660E+01 0.948E+00 0.444E+01 0.635E-03 0.881E-04 0.139E-03 0.598E+02 -.154E+02 -.505E+02 -.664E+02 0.145E+02 0.549E+02 0.660E+01 0.948E+00 -.444E+01 -.635E-03 0.881E-04 -.139E-03 0.598E+02 0.154E+02 -.505E+02 -.664E+02 -.145E+02 0.549E+02 0.660E+01 -.948E+00 -.444E+01 -.635E-03 -.881E-04 -.139E-03 -.598E+02 0.154E+02 0.505E+02 0.664E+02 -.145E+02 -.549E+02 -.660E+01 -.948E+00 0.444E+01 0.635E-03 -.881E-04 0.139E-03 -.294E+02 -.469E+02 -.252E+02 0.317E+02 0.505E+02 0.319E+02 -.232E+01 -.363E+01 -.665E+01 0.408E-03 0.155E-04 -.454E-04 0.294E+02 -.469E+02 0.252E+02 -.317E+02 0.505E+02 -.319E+02 0.232E+01 -.363E+01 0.665E+01 -.408E-03 0.156E-04 0.454E-04 0.294E+02 0.469E+02 0.252E+02 -.317E+02 -.505E+02 -.319E+02 0.232E+01 0.363E+01 0.665E+01 -.408E-03 -.155E-04 0.454E-04 -.294E+02 0.469E+02 -.252E+02 0.317E+02 -.505E+02 0.319E+02 -.232E+01 0.363E+01 -.665E+01 0.408E-03 -.156E-04 -.454E-04 -.478E+02 0.286E+02 0.667E+02 0.529E+02 -.293E+02 -.733E+02 -.509E+01 0.684E+00 0.657E+01 0.901E-03 -.534E-03 0.412E-04 0.478E+02 0.286E+02 -.667E+02 -.529E+02 -.293E+02 0.733E+02 0.509E+01 0.684E+00 -.657E+01 -.901E-03 -.534E-03 -.411E-04 0.478E+02 -.286E+02 -.667E+02 -.529E+02 0.293E+02 0.733E+02 0.509E+01 -.684E+00 -.657E+01 -.901E-03 0.534E-03 -.412E-04 -.478E+02 -.286E+02 0.667E+02 0.529E+02 0.293E+02 -.733E+02 -.509E+01 -.684E+00 0.657E+01 0.901E-03 0.534E-03 0.411E-04 -.335E+02 0.496E+02 -.220E+02 0.364E+02 -.536E+02 0.281E+02 -.302E+01 0.392E+01 -.616E+01 0.803E-03 -.455E-03 -.155E-03 0.335E+02 0.496E+02 0.220E+02 -.364E+02 -.536E+02 -.281E+02 0.302E+01 0.392E+01 0.616E+01 -.803E-03 -.455E-03 0.155E-03 0.335E+02 -.496E+02 0.220E+02 -.364E+02 0.536E+02 -.281E+02 0.302E+01 -.392E+01 0.616E+01 -.803E-03 0.455E-03 0.155E-03 -.335E+02 -.496E+02 -.220E+02 0.364E+02 0.536E+02 0.281E+02 -.302E+01 -.392E+01 -.616E+01 0.803E-03 0.455E-03 -.155E-03 -.164E+01 0.804E+02 -.151E+01 0.220E+01 -.881E+02 0.792E+00 -.584E+00 0.771E+01 0.723E+00 0.567E-03 -.270E-03 0.306E-03 0.164E+01 0.804E+02 0.151E+01 -.220E+01 -.881E+02 -.792E+00 0.584E+00 0.771E+01 -.723E+00 -.567E-03 -.270E-03 -.306E-03 0.164E+01 -.804E+02 0.151E+01 -.220E+01 0.881E+02 -.792E+00 0.584E+00 -.771E+01 -.723E+00 -.567E-03 0.270E-03 -.306E-03 -.164E+01 -.804E+02 -.151E+01 0.220E+01 0.881E+02 0.792E+00 -.584E+00 -.771E+01 0.723E+00 0.567E-03 0.270E-03 0.306E-03 0.455E+02 -.131E+02 0.208E+02 -.524E+02 0.150E+02 -.245E+02 0.681E+01 -.197E+01 0.364E+01 0.127E-02 -.475E-03 0.451E-03 -.455E+02 -.131E+02 -.208E+02 0.524E+02 0.150E+02 0.245E+02 -.681E+01 -.197E+01 -.364E+01 -.127E-02 -.475E-03 -.451E-03 -.455E+02 0.131E+02 -.208E+02 0.524E+02 -.150E+02 0.245E+02 -.681E+01 0.197E+01 -.364E+01 -.127E-02 0.475E-03 -.451E-03 0.455E+02 0.131E+02 0.208E+02 -.524E+02 -.150E+02 -.245E+02 0.681E+01 0.197E+01 0.364E+01 0.127E-02 0.475E-03 0.451E-03 -.594E+02 0.245E-05 0.148E+02 0.663E+02 -.478E-12 -.172E+02 -.702E+01 0.169E-20 0.241E+01 0.615E-03 -.966E-07 -.606E-03 0.594E+02 -.245E-05 -.148E+02 -.663E+02 0.484E-12 0.172E+02 0.702E+01 -.169E-20 -.241E+01 -.615E-03 0.966E-07 0.606E-03 0.120E+02 0.509E-06 -.790E+02 -.123E+02 0.717E-12 0.871E+02 0.350E+00 0.424E-21 -.810E+01 0.785E-03 -.408E-07 -.196E-03 -.120E+02 -.509E-06 0.790E+02 0.123E+02 0.449E-13 -.871E+02 -.350E+00 -.424E-21 0.810E+01 -.785E-03 0.408E-07 0.196E-03 ----------------------------------------------------------------------------------------------- -.207E-09 -.168E-09 0.237E-10 0.195E-12 -.360E-12 0.171E-12 -.142E-13 0.222E-15 -.355E-14 0.118E-10 -.933E-11 -.223E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43917 0.00000 3.93722 0.003464 0.000000 -0.030619 5.46945 0.00000 5.36232 -0.003464 0.000000 0.030619 2.92170 0.00000 8.64772 -0.002775 -0.000000 0.018278 15.98692 0.00000 0.65182 0.002775 0.000000 -0.018278 22.92214 4.92129 7.78226 -0.011407 0.002809 0.002458 15.77838 4.92129 1.37371 0.011407 0.002809 -0.002458 5.88243 3.02513 1.44549 0.011407 -0.002809 -0.002458 13.02619 3.02513 7.85405 -0.011407 -0.002809 0.002458 9.45431 0.00000 4.64977 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.50633 3.97321 4.68566 -0.000000 0.000000 -0.000000 14.40229 3.97321 4.61388 -0.000000 0.000000 -0.000000 19.61281 4.01114 2.19887 0.014051 -0.042000 -0.038501 19.08771 4.01114 6.95709 -0.014051 -0.042000 0.038501 9.19176 3.93528 7.02888 -0.014051 0.042000 0.038501 9.71686 3.93528 2.27066 0.014051 0.042000 -0.038501 21.25015 5.25184 4.71907 -0.041733 0.004388 -0.010114 17.45037 5.25184 4.43690 0.041733 0.004388 0.010114 7.55442 2.69458 4.50868 0.041733 -0.004388 0.010114 11.35420 2.69458 4.79086 -0.041733 -0.004388 -0.010114 16.98602 2.73569 9.23341 0.071868 0.028670 -0.057881 21.71450 2.73569 -0.07745 -0.071868 0.028670 0.057881 11.81855 5.21073 -0.00566 -0.071868 -0.028670 0.057881 7.09007 5.21073 9.30520 0.071868 -0.028670 -0.057881 3.94483 0.00000 2.46301 -0.025168 0.000000 -0.020296 14.96379 0.00000 6.83652 0.025168 0.000000 0.020296 2.15389 0.00000 5.53622 0.024144 0.000000 0.036249 16.75473 0.00000 3.76331 -0.024144 0.000000 -0.036249 23.34652 6.16536 1.16039 -0.013635 -0.003885 -0.015691 15.35400 6.16536 7.99557 0.013635 -0.003885 0.015691 5.45805 1.78106 8.06736 0.013635 0.003885 0.015691 13.45057 1.78106 1.23218 -0.013635 0.003885 -0.015691 20.36571 3.87667 8.53079 0.055052 -0.025127 0.014636 18.33481 3.87667 0.62517 -0.055052 -0.025127 -0.014636 8.43886 4.06975 0.69696 -0.055052 0.025127 -0.014636 10.46976 4.06975 8.60258 0.055052 0.025127 0.014636 20.86531 4.12959 3.83233 -0.000426 0.059397 0.029460 17.83522 4.12959 5.32363 0.000426 0.059397 -0.029460 7.93927 3.81683 5.39542 0.000426 -0.059397 -0.029460 10.96936 3.81683 3.90412 -0.000426 -0.059397 0.029460 20.64045 5.08188 6.05115 0.033453 0.029362 -0.027952 18.06008 5.08188 3.10481 -0.033453 0.029362 0.027952 8.16413 2.86454 3.17660 -0.033453 -0.029362 0.027952 10.74450 2.86454 6.12294 0.033453 -0.029362 -0.027952 20.82146 6.55396 4.10401 -0.041286 -0.063566 -0.010822 17.87906 6.55396 5.05195 0.041286 -0.063566 0.010822 7.98311 1.39246 5.12374 0.041286 0.063566 0.010822 10.92551 1.39246 4.17580 -0.041286 0.063566 -0.010822 20.29478 1.45706 8.75828 0.036354 -0.040638 0.047689 18.40574 1.45706 0.39768 -0.036354 -0.040638 -0.047689 8.50979 6.48936 0.46947 -0.036354 0.040638 -0.047689 10.39883 6.48936 8.83007 0.036354 0.040638 0.047689 21.18443 2.91179 1.30419 0.018165 0.003101 -0.009585 17.51609 2.91179 7.85177 -0.018165 0.003101 0.009585 7.62014 5.03463 7.92356 -0.018165 -0.003101 0.009585 11.28848 5.03463 1.37598 0.018165 -0.003101 -0.009585 22.73261 5.32492 4.85631 0.101735 -0.032555 -0.003470 15.96791 5.32492 4.29966 -0.101735 -0.032555 0.003470 6.07196 2.62150 4.37144 -0.101735 0.032555 0.003470 12.83666 2.62150 4.92809 0.101735 0.032555 -0.003470 3.39145 2.66537 0.07069 -0.028551 0.000691 0.009161 15.51717 2.66537 9.22884 0.028551 0.000691 -0.009161 25.41312 5.28105 9.15706 0.028551 -0.000691 -0.009161 13.28740 5.28105 -0.00109 -0.028551 -0.000691 0.009161 0.81353 0.00000 1.90453 0.077504 0.000000 0.019481 18.09509 0.00000 7.39501 -0.077504 0.000000 -0.019481 9.97562 0.00000 6.61308 -0.001845 0.000000 0.024242 8.93300 0.00000 2.68646 0.001845 -0.000000 -0.024242 3.57258 2.69457 6.00873 -0.007684 0.029291 -0.004799 15.33604 2.69457 3.29080 0.007684 0.029291 0.004799 25.23199 5.25185 3.21902 0.007684 -0.029291 0.004799 13.46853 5.25185 5.93695 -0.007684 -0.029291 -0.004799 20.34444 5.80506 1.43418 0.001313 -0.036684 0.025244 18.35608 5.80506 7.72178 -0.001313 -0.036684 -0.025244 8.46013 2.14136 7.79357 -0.001313 0.036684 -0.025244 10.44849 2.14136 1.50597 0.001313 0.036684 0.025244 19.72825 2.19761 6.16896 0.051273 -0.011703 -0.082372 18.97227 2.19761 2.98700 -0.051273 -0.011703 0.082372 9.07632 5.74881 3.05879 -0.051273 0.011703 0.082372 9.83230 5.74881 6.24075 0.051273 0.011703 -0.082372 3.60967 3.00350 3.11733 0.020222 0.008629 0.028936 15.29895 3.00350 6.18221 -0.020222 0.008629 -0.028936 25.19490 4.94292 6.11042 -0.020222 -0.008629 -0.028936 13.50562 4.94292 3.04555 0.020222 -0.008629 0.028936 12.19556 0.00000 7.94515 0.066552 0.000000 -0.004125 6.71306 0.00000 1.35438 -0.066552 -0.000000 0.004125 1.78366 0.00000 2.09410 -0.192039 0.000000 -0.035973 17.12496 0.00000 7.20544 0.192039 0.000000 0.035973 0.36669 0.00000 2.76779 0.032016 0.000000 0.034890 18.54193 0.00000 6.53175 -0.032016 0.000000 -0.034890 10.88497 0.00000 7.02955 -0.001455 0.000000 -0.020102 8.02365 0.00000 2.26998 0.001455 0.000000 0.020102 9.37815 0.00000 7.38013 -0.021773 0.000000 -0.062893 9.53047 0.00000 1.91941 0.021773 0.000000 0.062893 4.17844 2.35786 6.73893 -0.003643 0.036455 0.020625 14.73018 2.35786 2.56061 0.003643 0.036455 -0.020625 24.62613 5.58856 2.48882 0.003643 -0.036455 -0.020625 14.07439 5.58856 6.66714 -0.003643 -0.036455 0.020625 3.02791 1.91684 5.72253 0.014306 -0.031763 0.028740 15.88071 1.91684 3.57701 -0.014306 -0.031763 -0.028740 25.77666 6.02958 3.50522 -0.014306 0.031763 -0.028740 12.92386 6.02958 5.65074 0.014306 0.031763 0.028740 21.16924 5.69108 0.90687 -0.034316 0.013926 0.043087 17.53128 5.69108 8.24910 0.034316 0.013926 -0.043087 7.63533 2.25534 8.32088 0.034316 -0.013926 -0.043087 11.27329 2.25534 0.97865 -0.034316 -0.013926 0.043087 20.65437 6.25350 2.25735 -0.020687 -0.013747 0.022705 18.04615 6.25350 6.89861 0.020687 -0.013747 -0.022705 8.15020 1.69292 6.97040 0.020687 0.013747 -0.022705 10.75842 1.69292 2.32914 -0.020687 0.013747 0.022705 20.34144 2.11369 5.41391 -0.007070 0.041242 0.041488 18.35908 2.11369 3.74205 0.007070 0.041242 -0.041488 8.46313 5.83273 3.81384 0.007070 -0.041242 -0.041488 10.44549 5.83273 5.48570 -0.007070 -0.041242 0.041488 20.12813 1.70526 6.92651 -0.046753 -0.020932 -0.021514 18.57239 1.70526 2.22946 0.046753 -0.020932 0.021514 8.67644 6.24116 2.30124 0.046753 0.020932 0.021514 10.23218 6.24116 6.99829 -0.046753 0.020932 -0.021514 3.67628 2.02182 3.02003 0.000454 -0.021006 0.015543 15.23234 2.02182 6.27951 -0.000454 -0.021006 -0.015543 25.12829 5.92460 6.20772 -0.000454 0.021006 -0.015543 13.57223 5.92460 2.94824 0.000454 0.021006 0.015543 22.55593 3.23389 2.51991 -0.006873 -0.024001 -0.002531 16.14460 3.23389 6.63606 0.006873 -0.024001 0.002531 6.24864 4.71253 6.70784 0.006873 0.024001 0.002531 12.65998 4.71253 2.59169 -0.006873 0.024001 -0.002531 13.14436 0.00000 7.64887 -0.028485 0.000000 0.025145 5.76426 0.00000 1.65067 0.028485 0.000000 -0.025145 12.17777 0.00000 8.92698 0.023699 0.000000 -0.015900 6.73086 0.00000 0.37256 -0.023699 0.000000 0.015900 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0769431385 eV energy without entropy= -689.0769431385 energy(sigma->0) = -689.07694314 d Force = 0.1656694E-02[-0.275E-03, 0.359E-02] d Energy = 0.1865165E-02-0.208E-03 d Force = 0.3146085E+01[ 0.314E+01, 0.315E+01] d Ewald = 0.2355143E+01 0.791E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7147859E-03 (-0.1494987E+00) number of electron 560.0000024 magnetization augmentation part 35.1060172 magnetization free energy = -0.676318246925E+03 energy without entropy= -0.676318246925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2996617E-02 (-0.3492113E-02) number of electron 560.0000024 magnetization augmentation part 35.1078267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9623 0.9623 free energy = -0.676321243543E+03 energy without entropy= -0.676321243543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1847288E-03 (-0.6435411E-04) number of electron 560.0000024 magnetization augmentation part 35.1080198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 1.1071 1.6505 free energy = -0.676321058814E+03 energy without entropy= -0.676321058814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3968865E-04 (-0.3531661E-04) number of electron 560.0000024 magnetization augmentation part 35.1079528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4089 2.1258 1.0504 1.0504 free energy = -0.676321019125E+03 energy without entropy= -0.676321019125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.4240159E-05 (-0.5385085E-05) number of electron 560.0000024 magnetization augmentation part 35.1079528 magnetization free energy = -0.676321023365E+03 energy without entropy= -0.676321023365E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2415 2 -35.2415 3 -34.9598 4 -34.9598 5 -34.8152 6 -34.8152 7 -34.8152 8 -34.8152 9 -38.8228 10 -38.9909 11 -38.8241 12 -38.8241 13 -38.8319 14 -38.8319 15 -38.8319 16 -38.8319 17 -94.9725 18 -94.9725 19 -94.9725 20 -94.9725 21 -94.7238 22 -94.7238 23 -94.7238 24 -94.7238 25 -93.7404 26 -93.7404 27 -93.1892 28 -93.1892 29 -93.0403 30 -93.0403 31 -93.0403 32 -93.0403 33 -74.3032 34 -74.3032 35 -74.3032 36 -74.3032 37 -74.4918 38 -74.4918 39 -74.4918 40 -74.4918 41 -74.4649 42 -74.4649 43 -74.4649 44 -74.4649 45 -74.6301 46 -74.6301 47 -74.6301 48 -74.6301 49 -74.4857 50 -74.4857 51 -74.4857 52 -74.4857 53 -74.3644 54 -74.3644 55 -74.3644 56 -74.3644 57 -74.5618 58 -74.5618 59 -74.5618 60 -74.5618 61 -74.0611 62 -74.0612 63 -74.0611 64 -74.0612 65 -74.9395 66 -74.9395 67 -74.5722 68 -74.5722 69 -74.9014 70 -74.9015 71 -74.9014 72 -74.9015 73 -74.8092 74 -74.8092 75 -74.8092 76 -74.8092 77 -75.0809 78 -75.0809 79 -75.0809 80 -75.0809 81 -74.9551 82 -74.9551 83 -74.9551 84 -74.9551 85 -74.8603 86 -74.8603 87 -38.4105 88 -38.4105 89 -38.8098 90 -38.8098 91 -37.7296 92 -37.7296 93 -38.6706 94 -38.6706 95 -38.0432 96 -38.0432 97 -38.0432 98 -38.0432 99 -38.3692 100 -38.3693 101 -38.3692 102 -38.3693 103 -38.2631 104 -38.2631 105 -38.2631 106 -38.2631 107 -38.4107 108 -38.4107 109 -38.4107 110 -38.4107 111 -38.8168 112 -38.8168 113 -38.8168 114 -38.8168 115 -38.5131 116 -38.5132 117 -38.5131 118 -38.5132 119 -38.4687 120 -38.4687 121 -38.4687 122 -38.4687 123 -38.2782 124 -38.2784 125 -38.2782 126 -38.2784 127 -38.3578 128 -38.3578 129 -38.4892 130 -38.4892 E-fermi : -0.0143 XC(G=0): -8.6859 alpha+bet : -7.9385 Fermi energy: -0.0142854623 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9668 2.00000 2 -27.9668 2.00000 3 -27.6991 2.00000 4 -27.6990 2.00000 5 -27.5519 2.00000 6 -27.5518 2.00000 7 -27.5453 2.00000 8 -27.5452 2.00000 9 -23.4294 2.00000 10 -23.4192 2.00000 11 -23.3647 2.00000 12 -23.3607 2.00000 13 -23.1471 2.00000 14 -23.1418 2.00000 15 -23.0837 2.00000 16 -23.0791 2.00000 17 -19.8534 2.00000 18 -19.8169 2.00000 19 -19.8050 2.00000 20 -19.7723 2.00000 21 -19.7529 2.00000 22 -19.7266 2.00000 23 -19.7219 2.00000 24 -19.7139 2.00000 25 -19.6513 2.00000 26 -19.6465 2.00000 27 -19.5818 2.00000 28 -19.5806 2.00000 29 -19.5791 2.00000 30 -19.5676 2.00000 31 -19.5530 2.00000 32 -19.5480 2.00000 33 -19.5116 2.00000 34 -19.5096 2.00000 35 -19.4734 2.00000 36 -19.4662 2.00000 37 -19.2723 2.00000 38 -19.2331 2.00000 39 -19.1957 2.00000 40 -19.1869 2.00000 41 -19.1799 2.00000 42 -19.1796 2.00000 43 -19.1700 2.00000 44 -19.1547 2.00000 45 -19.1451 2.00000 46 -19.1207 2.00000 47 -19.0857 2.00000 48 -19.0670 2.00000 49 -19.0441 2.00000 50 -19.0213 2.00000 51 -18.9904 2.00000 52 -18.9571 2.00000 53 -18.9533 2.00000 54 -18.9433 2.00000 55 -18.8983 2.00000 56 -18.8902 2.00000 57 -18.8832 2.00000 58 -18.8791 2.00000 59 -18.8533 2.00000 60 -18.8331 2.00000 61 -18.7943 2.00000 62 -18.7692 2.00000 63 -13.4128 2.00000 64 -13.4111 2.00000 65 -12.8256 2.00000 66 -12.8192 2.00000 67 -12.7649 2.00000 68 -12.7614 2.00000 69 -12.6746 2.00000 70 -12.6712 2.00000 71 -11.4861 2.00000 72 -11.4859 2.00000 73 -11.4745 2.00000 74 -11.4724 2.00000 75 -11.4386 2.00000 76 -11.4385 2.00000 77 -11.2339 2.00000 78 -11.2323 2.00000 79 -11.2043 2.00000 80 -11.1999 2.00000 81 -11.1911 2.00000 82 -11.1909 2.00000 83 -11.1371 2.00000 84 -11.1276 2.00000 85 -11.1052 2.00000 86 -11.0982 2.00000 87 -11.0723 2.00000 88 -11.0690 2.00000 89 -11.0501 2.00000 90 -11.0444 2.00000 91 -11.0441 2.00000 92 -11.0404 2.00000 93 -11.0288 2.00000 94 -11.0279 2.00000 95 -9.4447 2.00000 96 -9.2719 2.00000 97 -9.2523 2.00000 98 -9.0993 2.00000 99 -9.0678 2.00000 100 -8.8594 2.00000 101 -8.8468 2.00000 102 -8.6945 2.00000 103 -7.9321 2.00000 104 -7.7764 2.00000 105 -7.7472 2.00000 106 -7.6668 2.00000 107 -7.6384 2.00000 108 -7.6302 2.00000 109 -7.6044 2.00000 110 -7.5972 2.00000 111 -7.5367 2.00000 112 -7.4963 2.00000 113 -7.4782 2.00000 114 -7.4729 2.00000 115 -7.4050 2.00000 116 -7.3744 2.00000 117 -7.3684 2.00000 118 -7.3598 2.00000 119 -7.3199 2.00000 120 -7.3093 2.00000 121 -7.2959 2.00000 122 -7.2558 2.00000 123 -7.1760 2.00000 124 -7.0491 2.00000 125 -7.0155 2.00000 126 -6.9592 2.00000 127 -6.9487 2.00000 128 -6.8617 2.00000 129 -6.7680 2.00000 130 -6.7572 2.00000 131 -6.6454 2.00000 132 -6.6445 2.00000 133 -6.6320 2.00000 134 -6.5772 2.00000 135 -6.5687 2.00000 136 -6.4661 2.00000 137 -6.3763 2.00000 138 -6.3743 2.00000 139 -6.3285 2.00000 140 -6.2324 2.00000 141 -6.2300 2.00000 142 -6.2095 2.00000 143 -6.0811 2.00000 144 -6.0730 2.00000 145 -5.9665 2.00000 146 -5.9598 2.00000 147 -5.7663 2.00000 148 -5.7270 2.00000 149 -5.3183 2.00000 150 -5.2756 2.00000 151 -5.1374 2.00000 152 -5.1103 2.00000 153 -4.9098 2.00000 154 -4.8598 2.00000 155 -4.8467 2.00000 156 -4.7945 2.00000 157 -4.7437 2.00000 158 -4.6309 2.00000 159 -4.5186 2.00000 160 -4.5121 2.00000 161 -4.5087 2.00000 162 -4.4298 2.00000 163 -4.3851 2.00000 164 -4.3268 2.00000 165 -4.3262 2.00000 166 -4.2769 2.00000 167 -4.1459 2.00000 168 -4.1327 2.00000 169 -3.7662 2.00000 170 -3.7444 2.00000 171 -3.7289 2.00000 172 -3.6543 2.00000 173 -3.6256 2.00000 174 -3.5950 2.00000 175 -3.5180 2.00000 176 -3.4977 2.00000 177 -3.4550 2.00000 178 -3.4236 2.00000 179 -3.4005 2.00000 180 -3.3321 2.00000 181 -3.2670 2.00000 182 -3.2652 2.00000 183 -3.2570 2.00000 184 -3.2429 2.00000 185 -3.1826 2.00000 186 -3.1806 2.00000 187 -3.1596 2.00000 188 -3.1240 2.00000 189 -3.1217 2.00000 190 -3.0852 2.00000 191 -3.0465 2.00000 192 -2.9834 2.00000 193 -2.9562 2.00000 194 -2.9331 2.00000 195 -2.9091 2.00000 196 -2.8466 2.00000 197 -2.8352 2.00000 198 -2.8237 2.00000 199 -2.8195 2.00000 200 -2.7607 2.00000 201 -2.7521 2.00000 202 -2.6666 2.00000 203 -2.6023 2.00000 204 -2.6002 2.00000 205 -2.5615 2.00000 206 -2.5495 2.00000 207 -2.5323 2.00000 208 -2.4971 2.00000 209 -2.4078 2.00000 210 -2.3938 2.00000 211 -2.2958 2.00000 212 -2.2595 2.00000 213 -2.2285 2.00000 214 -2.2065 2.00000 215 -2.1574 2.00000 216 -2.1450 2.00000 217 -2.1319 2.00000 218 -2.0927 2.00000 219 -2.0303 2.00000 220 -1.9950 2.00000 221 -1.9633 2.00000 222 -1.9452 2.00000 223 -1.9005 2.00000 224 -1.7917 2.00000 225 -1.7593 2.00000 226 -1.7506 2.00000 227 -1.7210 2.00000 228 -1.6892 2.00000 229 -1.5752 2.00000 230 -1.5696 2.00000 231 -1.5275 2.00000 232 -1.5085 2.00000 233 -1.4905 2.00000 234 -1.4888 2.00000 235 -1.3396 2.00000 236 -1.3239 2.00000 237 -1.2782 2.00000 238 -1.2571 2.00000 239 -1.2107 2.00000 240 -1.1945 2.00000 241 -1.1857 2.00000 242 -1.1642 2.00000 243 -1.1466 2.00000 244 -1.1368 2.00000 245 -1.1216 2.00000 246 -1.0849 2.00000 247 -1.0646 2.00000 248 -1.0377 2.00000 249 -1.0290 2.00000 250 -1.0283 2.00000 251 -1.0085 2.00000 252 -0.9782 2.00000 253 -0.9393 2.00000 254 -0.9365 2.00000 255 -0.9346 2.00000 256 -0.9182 2.00000 257 -0.8866 2.00000 258 -0.8830 2.00000 259 -0.8755 2.00000 260 -0.8737 2.00000 261 -0.8487 2.00000 262 -0.8281 2.00000 263 -0.8125 2.00000 264 -0.8014 2.00000 265 -0.7813 2.00000 266 -0.7702 2.00000 267 -0.7467 2.00000 268 -0.7248 2.00000 269 -0.7167 2.00000 270 -0.7046 2.00000 271 -0.6459 2.00000 272 -0.6316 2.00000 273 -0.6245 2.00000 274 -0.6114 2.00000 275 -0.5737 2.00000 276 -0.5619 2.00000 277 -0.5530 2.00000 278 -0.5377 2.00000 279 -0.3068 2.00000 280 -0.3008 2.00000 281 4.6875 0.00000 282 5.8266 0.00000 283 6.0405 0.00000 284 6.3503 0.00000 285 6.4731 0.00000 286 6.6271 0.00000 287 6.6935 0.00000 288 6.7226 0.00000 289 6.8604 0.00000 290 6.9586 0.00000 291 7.0671 0.00000 292 7.1128 0.00000 293 7.1405 0.00000 294 7.2484 0.00000 295 7.2819 0.00000 296 7.3484 0.00000 297 7.3599 0.00000 298 7.4887 0.00000 299 7.5446 0.00000 300 7.6539 0.00000 301 7.6670 0.00000 302 7.7037 0.00000 303 7.7374 0.00000 304 7.7744 0.00000 305 7.7993 0.00000 306 7.8615 0.00000 307 7.8849 0.00000 308 7.9060 0.00000 309 7.9449 0.00000 310 8.0153 0.00000 311 8.0539 0.00000 312 8.0793 0.00000 313 8.1020 0.00000 314 8.1338 0.00000 315 8.1371 0.00000 316 8.1609 0.00000 317 8.2021 0.00000 318 8.2027 0.00000 319 8.2233 0.00000 320 8.2555 0.00000 321 8.2680 0.00000 322 8.3324 0.00000 323 8.3483 0.00000 324 8.4332 0.00000 325 8.4414 0.00000 326 8.4598 0.00000 327 8.4995 0.00000 328 8.5395 0.00000 329 8.5796 0.00000 330 8.6451 0.00000 331 8.6563 0.00000 332 8.6845 0.00000 333 8.6850 0.00000 334 8.7244 0.00000 335 8.7338 0.00000 336 8.7761 0.00000 337 8.8169 0.00000 338 8.8337 0.00000 339 8.9076 0.00000 340 8.9227 0.00000 341 8.9284 0.00000 342 8.9904 0.00000 343 8.9946 0.00000 344 9.0090 0.00000 345 9.0319 0.00000 346 9.0626 0.00000 347 9.1199 0.00000 348 9.1449 0.00000 349 9.1538 0.00000 350 9.1987 0.00000 351 9.2328 0.00000 352 9.3086 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9668 2.00000 2 -27.9668 2.00000 3 -27.6991 2.00000 4 -27.6991 2.00000 5 -27.5518 2.00000 6 -27.5518 2.00000 7 -27.5452 2.00000 8 -27.5452 2.00000 9 -23.4286 2.00000 10 -23.4200 2.00000 11 -23.3655 2.00000 12 -23.3599 2.00000 13 -23.1476 2.00000 14 -23.1413 2.00000 15 -23.0831 2.00000 16 -23.0797 2.00000 17 -19.8532 2.00000 18 -19.8154 2.00000 19 -19.8054 2.00000 20 -19.7752 2.00000 21 -19.7457 2.00000 22 -19.7348 2.00000 23 -19.7236 2.00000 24 -19.7090 2.00000 25 -19.6509 2.00000 26 -19.6490 2.00000 27 -19.5862 2.00000 28 -19.5833 2.00000 29 -19.5754 2.00000 30 -19.5595 2.00000 31 -19.5531 2.00000 32 -19.5509 2.00000 33 -19.5108 2.00000 34 -19.5105 2.00000 35 -19.4699 2.00000 36 -19.4694 2.00000 37 -19.2702 2.00000 38 -19.2349 2.00000 39 -19.1967 2.00000 40 -19.1852 2.00000 41 -19.1821 2.00000 42 -19.1818 2.00000 43 -19.1743 2.00000 44 -19.1517 2.00000 45 -19.1464 2.00000 46 -19.1192 2.00000 47 -19.0811 2.00000 48 -19.0581 2.00000 49 -19.0482 2.00000 50 -19.0270 2.00000 51 -18.9895 2.00000 52 -18.9584 2.00000 53 -18.9531 2.00000 54 -18.9435 2.00000 55 -18.8991 2.00000 56 -18.8893 2.00000 57 -18.8823 2.00000 58 -18.8793 2.00000 59 -18.8536 2.00000 60 -18.8329 2.00000 61 -18.7943 2.00000 62 -18.7694 2.00000 63 -13.4120 2.00000 64 -13.4119 2.00000 65 -12.8229 2.00000 66 -12.8222 2.00000 67 -12.7635 2.00000 68 -12.7627 2.00000 69 -12.6729 2.00000 70 -12.6725 2.00000 71 -11.4863 2.00000 72 -11.4859 2.00000 73 -11.4739 2.00000 74 -11.4730 2.00000 75 -11.4386 2.00000 76 -11.4384 2.00000 77 -11.2332 2.00000 78 -11.2331 2.00000 79 -11.2032 2.00000 80 -11.2027 2.00000 81 -11.1909 2.00000 82 -11.1903 2.00000 83 -11.1328 2.00000 84 -11.1326 2.00000 85 -11.1013 2.00000 86 -11.1013 2.00000 87 -11.0707 2.00000 88 -11.0706 2.00000 89 -11.0483 2.00000 90 -11.0480 2.00000 91 -11.0416 2.00000 92 -11.0414 2.00000 93 -11.0284 2.00000 94 -11.0284 2.00000 95 -9.4319 2.00000 96 -9.3103 2.00000 97 -9.2322 2.00000 98 -9.1141 2.00000 99 -9.0190 2.00000 100 -8.9217 2.00000 101 -8.7994 2.00000 102 -8.7104 2.00000 103 -7.9177 2.00000 104 -7.8133 2.00000 105 -7.7474 2.00000 106 -7.6425 2.00000 107 -7.6385 2.00000 108 -7.6183 2.00000 109 -7.6054 2.00000 110 -7.6013 2.00000 111 -7.5332 2.00000 112 -7.5311 2.00000 113 -7.4483 2.00000 114 -7.4353 2.00000 115 -7.4091 2.00000 116 -7.3840 2.00000 117 -7.3747 2.00000 118 -7.3638 2.00000 119 -7.3243 2.00000 120 -7.3235 2.00000 121 -7.2789 2.00000 122 -7.2582 2.00000 123 -7.1466 2.00000 124 -7.0641 2.00000 125 -7.0057 2.00000 126 -7.0035 2.00000 127 -6.9542 2.00000 128 -6.9144 2.00000 129 -6.7298 2.00000 130 -6.7264 2.00000 131 -6.6829 2.00000 132 -6.6420 2.00000 133 -6.5977 2.00000 134 -6.5916 2.00000 135 -6.5296 2.00000 136 -6.4634 2.00000 137 -6.4149 2.00000 138 -6.3867 2.00000 139 -6.3031 2.00000 140 -6.2473 2.00000 141 -6.2206 2.00000 142 -6.2147 2.00000 143 -6.0767 2.00000 144 -6.0751 2.00000 145 -5.9680 2.00000 146 -5.9559 2.00000 147 -5.7562 2.00000 148 -5.7372 2.00000 149 -5.3044 2.00000 150 -5.2854 2.00000 151 -5.1573 2.00000 152 -5.1056 2.00000 153 -4.8958 2.00000 154 -4.8742 2.00000 155 -4.8401 2.00000 156 -4.7579 2.00000 157 -4.7206 2.00000 158 -4.6870 2.00000 159 -4.5334 2.00000 160 -4.5106 2.00000 161 -4.4489 2.00000 162 -4.4336 2.00000 163 -4.3763 2.00000 164 -4.3718 2.00000 165 -4.3085 2.00000 166 -4.3006 2.00000 167 -4.1549 2.00000 168 -4.1304 2.00000 169 -3.7760 2.00000 170 -3.7600 2.00000 171 -3.7069 2.00000 172 -3.6560 2.00000 173 -3.6250 2.00000 174 -3.5731 2.00000 175 -3.5510 2.00000 176 -3.4909 2.00000 177 -3.4678 2.00000 178 -3.4401 2.00000 179 -3.3666 2.00000 180 -3.3634 2.00000 181 -3.2714 2.00000 182 -3.2565 2.00000 183 -3.2441 2.00000 184 -3.2180 2.00000 185 -3.1799 2.00000 186 -3.1651 2.00000 187 -3.1605 2.00000 188 -3.1453 2.00000 189 -3.1186 2.00000 190 -3.0816 2.00000 191 -3.0520 2.00000 192 -2.9639 2.00000 193 -2.9568 2.00000 194 -2.9201 2.00000 195 -2.9073 2.00000 196 -2.8891 2.00000 197 -2.8687 2.00000 198 -2.8392 2.00000 199 -2.7963 2.00000 200 -2.7516 2.00000 201 -2.6943 2.00000 202 -2.6886 2.00000 203 -2.6062 2.00000 204 -2.5852 2.00000 205 -2.5618 2.00000 206 -2.5555 2.00000 207 -2.5159 2.00000 208 -2.5021 2.00000 209 -2.4205 2.00000 210 -2.3893 2.00000 211 -2.2832 2.00000 212 -2.2818 2.00000 213 -2.2097 2.00000 214 -2.1963 2.00000 215 -2.1695 2.00000 216 -2.1290 2.00000 217 -2.1263 2.00000 218 -2.0907 2.00000 219 -2.0766 2.00000 220 -2.0248 2.00000 221 -1.9497 2.00000 222 -1.9319 2.00000 223 -1.8718 2.00000 224 -1.8028 2.00000 225 -1.7590 2.00000 226 -1.7589 2.00000 227 -1.7183 2.00000 228 -1.7067 2.00000 229 -1.5674 2.00000 230 -1.5673 2.00000 231 -1.5216 2.00000 232 -1.5193 2.00000 233 -1.4941 2.00000 234 -1.4547 2.00000 235 -1.3414 2.00000 236 -1.3326 2.00000 237 -1.2848 2.00000 238 -1.2426 2.00000 239 -1.2269 2.00000 240 -1.1829 2.00000 241 -1.1827 2.00000 242 -1.1588 2.00000 243 -1.1515 2.00000 244 -1.1281 2.00000 245 -1.1143 2.00000 246 -1.0899 2.00000 247 -1.0858 2.00000 248 -1.0650 2.00000 249 -1.0130 2.00000 250 -1.0039 2.00000 251 -0.9938 2.00000 252 -0.9905 2.00000 253 -0.9745 2.00000 254 -0.9621 2.00000 255 -0.9146 2.00000 256 -0.9145 2.00000 257 -0.8990 2.00000 258 -0.8892 2.00000 259 -0.8699 2.00000 260 -0.8478 2.00000 261 -0.8452 2.00000 262 -0.8294 2.00000 263 -0.7937 2.00000 264 -0.7855 2.00000 265 -0.7798 2.00000 266 -0.7689 2.00000 267 -0.7578 2.00000 268 -0.7430 2.00000 269 -0.7134 2.00000 270 -0.7103 2.00000 271 -0.6830 2.00000 272 -0.6337 2.00000 273 -0.6327 2.00000 274 -0.6024 2.00000 275 -0.5660 2.00000 276 -0.5575 2.00000 277 -0.5519 2.00000 278 -0.5175 2.00000 279 -0.3150 2.00000 280 -0.3081 2.00000 281 5.0622 0.00000 282 5.1914 0.00000 283 6.1336 0.00000 284 6.2356 0.00000 285 6.5008 0.00000 286 6.6854 0.00000 287 6.6985 0.00000 288 6.7386 0.00000 289 6.9239 0.00000 290 6.9970 0.00000 291 7.1536 0.00000 292 7.2161 0.00000 293 7.2874 0.00000 294 7.2970 0.00000 295 7.3258 0.00000 296 7.3259 0.00000 297 7.3974 0.00000 298 7.5240 0.00000 299 7.5531 0.00000 300 7.6062 0.00000 301 7.6355 0.00000 302 7.6523 0.00000 303 7.7164 0.00000 304 7.7597 0.00000 305 7.7770 0.00000 306 7.8332 0.00000 307 7.9093 0.00000 308 7.9123 0.00000 309 7.9336 0.00000 310 7.9592 0.00000 311 7.9769 0.00000 312 8.0246 0.00000 313 8.0582 0.00000 314 8.0848 0.00000 315 8.1234 0.00000 316 8.1434 0.00000 317 8.1600 0.00000 318 8.2143 0.00000 319 8.2484 0.00000 320 8.2541 0.00000 321 8.3325 0.00000 322 8.3796 0.00000 323 8.3808 0.00000 324 8.4322 0.00000 325 8.4488 0.00000 326 8.4955 0.00000 327 8.5077 0.00000 328 8.5135 0.00000 329 8.5645 0.00000 330 8.5654 0.00000 331 8.5855 0.00000 332 8.6380 0.00000 333 8.6571 0.00000 334 8.6959 0.00000 335 8.7223 0.00000 336 8.7592 0.00000 337 8.8142 0.00000 338 8.8645 0.00000 339 8.8965 0.00000 340 8.9105 0.00000 341 8.9638 0.00000 342 8.9769 0.00000 343 8.9926 0.00000 344 9.0310 0.00000 345 9.0356 0.00000 346 9.0687 0.00000 347 9.1227 0.00000 348 9.1677 0.00000 349 9.1863 0.00000 350 9.1868 0.00000 351 9.2318 0.00000 352 9.2322 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9668 2.00000 2 -27.9668 2.00000 3 -27.6991 2.00000 4 -27.6990 2.00000 5 -27.5519 2.00000 6 -27.5518 2.00000 7 -27.5453 2.00000 8 -27.5452 2.00000 9 -23.4278 2.00000 10 -23.4208 2.00000 11 -23.3664 2.00000 12 -23.3590 2.00000 13 -23.1481 2.00000 14 -23.1408 2.00000 15 -23.0826 2.00000 16 -23.0803 2.00000 17 -19.8539 2.00000 18 -19.8171 2.00000 19 -19.8047 2.00000 20 -19.7695 2.00000 21 -19.7366 2.00000 22 -19.7344 2.00000 23 -19.7342 2.00000 24 -19.7135 2.00000 25 -19.6560 2.00000 26 -19.6456 2.00000 27 -19.5817 2.00000 28 -19.5807 2.00000 29 -19.5756 2.00000 30 -19.5652 2.00000 31 -19.5525 2.00000 32 -19.5498 2.00000 33 -19.5125 2.00000 34 -19.5092 2.00000 35 -19.4706 2.00000 36 -19.4690 2.00000 37 -19.2669 2.00000 38 -19.2367 2.00000 39 -19.1999 2.00000 40 -19.1857 2.00000 41 -19.1841 2.00000 42 -19.1823 2.00000 43 -19.1760 2.00000 44 -19.1497 2.00000 45 -19.1474 2.00000 46 -19.1176 2.00000 47 -19.0710 2.00000 48 -19.0540 2.00000 49 -19.0502 2.00000 50 -19.0355 2.00000 51 -18.9912 2.00000 52 -18.9579 2.00000 53 -18.9525 2.00000 54 -18.9439 2.00000 55 -18.8998 2.00000 56 -18.8882 2.00000 57 -18.8818 2.00000 58 -18.8795 2.00000 59 -18.8539 2.00000 60 -18.8328 2.00000 61 -18.7943 2.00000 62 -18.7696 2.00000 63 -13.4127 2.00000 64 -13.4112 2.00000 65 -12.8256 2.00000 66 -12.8195 2.00000 67 -12.7640 2.00000 68 -12.7619 2.00000 69 -12.6748 2.00000 70 -12.6707 2.00000 71 -11.4867 2.00000 72 -11.4857 2.00000 73 -11.4736 2.00000 74 -11.4732 2.00000 75 -11.4386 2.00000 76 -11.4384 2.00000 77 -11.2338 2.00000 78 -11.2324 2.00000 79 -11.2038 2.00000 80 -11.2009 2.00000 81 -11.1919 2.00000 82 -11.1907 2.00000 83 -11.1376 2.00000 84 -11.1269 2.00000 85 -11.1047 2.00000 86 -11.0994 2.00000 87 -11.0727 2.00000 88 -11.0686 2.00000 89 -11.0505 2.00000 90 -11.0440 2.00000 91 -11.0437 2.00000 92 -11.0410 2.00000 93 -11.0287 2.00000 94 -11.0281 2.00000 95 -9.4477 2.00000 96 -9.2621 2.00000 97 -9.2390 2.00000 98 -9.0885 2.00000 99 -9.0742 2.00000 100 -8.8944 2.00000 101 -8.8796 2.00000 102 -8.6473 2.00000 103 -7.9245 2.00000 104 -7.7932 2.00000 105 -7.7544 2.00000 106 -7.6767 2.00000 107 -7.6298 2.00000 108 -7.6293 2.00000 109 -7.6203 2.00000 110 -7.5825 2.00000 111 -7.5477 2.00000 112 -7.4724 2.00000 113 -7.4607 2.00000 114 -7.4316 2.00000 115 -7.4178 2.00000 116 -7.4024 2.00000 117 -7.3641 2.00000 118 -7.3567 2.00000 119 -7.3061 2.00000 120 -7.2999 2.00000 121 -7.2927 2.00000 122 -7.2799 2.00000 123 -7.1835 2.00000 124 -7.0665 2.00000 125 -7.0050 2.00000 126 -6.9684 2.00000 127 -6.9537 2.00000 128 -6.8762 2.00000 129 -6.7965 2.00000 130 -6.7676 2.00000 131 -6.6359 2.00000 132 -6.6332 2.00000 133 -6.5979 2.00000 134 -6.5687 2.00000 135 -6.5383 2.00000 136 -6.4761 2.00000 137 -6.4205 2.00000 138 -6.3846 2.00000 139 -6.3136 2.00000 140 -6.2352 2.00000 141 -6.2192 2.00000 142 -6.2096 2.00000 143 -6.0859 2.00000 144 -6.0689 2.00000 145 -5.9787 2.00000 146 -5.9420 2.00000 147 -5.7481 2.00000 148 -5.7466 2.00000 149 -5.3304 2.00000 150 -5.2391 2.00000 151 -5.1808 2.00000 152 -5.1006 2.00000 153 -4.9092 2.00000 154 -4.8944 2.00000 155 -4.7913 2.00000 156 -4.7644 2.00000 157 -4.7346 2.00000 158 -4.6480 2.00000 159 -4.5851 2.00000 160 -4.5045 2.00000 161 -4.4654 2.00000 162 -4.4025 2.00000 163 -4.3819 2.00000 164 -4.3393 2.00000 165 -4.3343 2.00000 166 -4.3125 2.00000 167 -4.1610 2.00000 168 -4.1273 2.00000 169 -3.7925 2.00000 170 -3.7351 2.00000 171 -3.7283 2.00000 172 -3.6598 2.00000 173 -3.6133 2.00000 174 -3.5958 2.00000 175 -3.5010 2.00000 176 -3.4924 2.00000 177 -3.4882 2.00000 178 -3.4139 2.00000 179 -3.3780 2.00000 180 -3.3761 2.00000 181 -3.2980 2.00000 182 -3.2581 2.00000 183 -3.2368 2.00000 184 -3.2173 2.00000 185 -3.2010 2.00000 186 -3.1484 2.00000 187 -3.1459 2.00000 188 -3.1430 2.00000 189 -3.1038 2.00000 190 -3.0809 2.00000 191 -3.0552 2.00000 192 -2.9897 2.00000 193 -2.9606 2.00000 194 -2.9345 2.00000 195 -2.8736 2.00000 196 -2.8728 2.00000 197 -2.8723 2.00000 198 -2.8261 2.00000 199 -2.7806 2.00000 200 -2.7558 2.00000 201 -2.7094 2.00000 202 -2.6665 2.00000 203 -2.5996 2.00000 204 -2.5782 2.00000 205 -2.5635 2.00000 206 -2.5608 2.00000 207 -2.5560 2.00000 208 -2.4868 2.00000 209 -2.4334 2.00000 210 -2.3828 2.00000 211 -2.3069 2.00000 212 -2.2558 2.00000 213 -2.1954 2.00000 214 -2.1949 2.00000 215 -2.1648 2.00000 216 -2.1518 2.00000 217 -2.1505 2.00000 218 -2.0895 2.00000 219 -2.0147 2.00000 220 -1.9908 2.00000 221 -1.9791 2.00000 222 -1.9431 2.00000 223 -1.9046 2.00000 224 -1.7959 2.00000 225 -1.7652 2.00000 226 -1.7546 2.00000 227 -1.7546 2.00000 228 -1.6948 2.00000 229 -1.5695 2.00000 230 -1.5544 2.00000 231 -1.5219 2.00000 232 -1.5113 2.00000 233 -1.4911 2.00000 234 -1.4501 2.00000 235 -1.3497 2.00000 236 -1.3260 2.00000 237 -1.2862 2.00000 238 -1.2365 2.00000 239 -1.2253 2.00000 240 -1.2231 2.00000 241 -1.1977 2.00000 242 -1.1691 2.00000 243 -1.1462 2.00000 244 -1.1228 2.00000 245 -1.0990 2.00000 246 -1.0982 2.00000 247 -1.0363 2.00000 248 -1.0348 2.00000 249 -1.0339 2.00000 250 -1.0189 2.00000 251 -1.0011 2.00000 252 -0.9878 2.00000 253 -0.9843 2.00000 254 -0.9359 2.00000 255 -0.9186 2.00000 256 -0.9074 2.00000 257 -0.9063 2.00000 258 -0.8935 2.00000 259 -0.8849 2.00000 260 -0.8548 2.00000 261 -0.8460 2.00000 262 -0.8451 2.00000 263 -0.8088 2.00000 264 -0.7986 2.00000 265 -0.7942 2.00000 266 -0.7452 2.00000 267 -0.7377 2.00000 268 -0.7277 2.00000 269 -0.7116 2.00000 270 -0.7001 2.00000 271 -0.6843 2.00000 272 -0.6420 2.00000 273 -0.6404 2.00000 274 -0.6003 2.00000 275 -0.5749 2.00000 276 -0.5588 2.00000 277 -0.5557 2.00000 278 -0.5089 2.00000 279 -0.3128 2.00000 280 -0.3043 2.00000 281 5.2596 0.00000 282 5.4225 0.00000 283 5.4504 0.00000 284 6.0265 0.00000 285 6.6421 0.00000 286 6.6602 0.00000 287 6.8772 0.00000 288 6.9415 0.00000 289 7.0335 0.00000 290 7.0778 0.00000 291 7.1253 0.00000 292 7.1711 0.00000 293 7.3159 0.00000 294 7.3185 0.00000 295 7.3613 0.00000 296 7.3818 0.00000 297 7.3865 0.00000 298 7.4520 0.00000 299 7.4584 0.00000 300 7.5550 0.00000 301 7.6253 0.00000 302 7.7250 0.00000 303 7.7429 0.00000 304 7.8220 0.00000 305 7.8319 0.00000 306 7.8324 0.00000 307 7.8905 0.00000 308 7.8921 0.00000 309 7.9154 0.00000 310 7.9756 0.00000 311 8.0110 0.00000 312 8.0141 0.00000 313 8.0650 0.00000 314 8.0808 0.00000 315 8.1132 0.00000 316 8.1149 0.00000 317 8.1463 0.00000 318 8.1514 0.00000 319 8.1565 0.00000 320 8.2252 0.00000 321 8.2836 0.00000 322 8.3285 0.00000 323 8.3953 0.00000 324 8.4452 0.00000 325 8.4464 0.00000 326 8.5174 0.00000 327 8.5237 0.00000 328 8.5268 0.00000 329 8.5386 0.00000 330 8.6150 0.00000 331 8.6666 0.00000 332 8.6794 0.00000 333 8.7027 0.00000 334 8.7298 0.00000 335 8.7490 0.00000 336 8.7738 0.00000 337 8.7800 0.00000 338 8.8093 0.00000 339 8.8284 0.00000 340 8.8340 0.00000 341 8.9117 0.00000 342 8.9319 0.00000 343 8.9426 0.00000 344 9.0033 0.00000 345 9.0154 0.00000 346 9.0704 0.00000 347 9.0806 0.00000 348 9.1347 0.00000 349 9.1592 0.00000 350 9.1707 0.00000 351 9.2219 0.00000 352 9.2351 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9668 2.00000 2 -27.9668 2.00000 3 -27.6991 2.00000 4 -27.6990 2.00000 5 -27.5519 2.00000 6 -27.5518 2.00000 7 -27.5453 2.00000 8 -27.5452 2.00000 9 -23.4290 2.00000 10 -23.4188 2.00000 11 -23.3644 2.00000 12 -23.3605 2.00000 13 -23.1475 2.00000 14 -23.1422 2.00000 15 -23.0838 2.00000 16 -23.0793 2.00000 17 -19.8675 2.00000 18 -19.8262 2.00000 19 -19.8031 2.00000 20 -19.7542 2.00000 21 -19.7408 2.00000 22 -19.7345 2.00000 23 -19.7222 2.00000 24 -19.7111 2.00000 25 -19.6545 2.00000 26 -19.6447 2.00000 27 -19.6088 2.00000 28 -19.5791 2.00000 29 -19.5636 2.00000 30 -19.5546 2.00000 31 -19.5523 2.00000 32 -19.5457 2.00000 33 -19.5124 2.00000 34 -19.5089 2.00000 35 -19.4734 2.00000 36 -19.4688 2.00000 37 -19.2672 2.00000 38 -19.2319 2.00000 39 -19.1953 2.00000 40 -19.1872 2.00000 41 -19.1801 2.00000 42 -19.1797 2.00000 43 -19.1703 2.00000 44 -19.1467 2.00000 45 -19.1438 2.00000 46 -19.1217 2.00000 47 -19.0816 2.00000 48 -19.0752 2.00000 49 -19.0440 2.00000 50 -19.0257 2.00000 51 -18.9867 2.00000 52 -18.9578 2.00000 53 -18.9571 2.00000 54 -18.9471 2.00000 55 -18.8988 2.00000 56 -18.8901 2.00000 57 -18.8844 2.00000 58 -18.8832 2.00000 59 -18.8522 2.00000 60 -18.8314 2.00000 61 -18.7947 2.00000 62 -18.7698 2.00000 63 -13.4143 2.00000 64 -13.4138 2.00000 65 -12.8273 2.00000 66 -12.8216 2.00000 67 -12.7561 2.00000 68 -12.7554 2.00000 69 -12.6753 2.00000 70 -12.6698 2.00000 71 -11.4872 2.00000 72 -11.4865 2.00000 73 -11.4748 2.00000 74 -11.4728 2.00000 75 -11.4430 2.00000 76 -11.4424 2.00000 77 -11.2327 2.00000 78 -11.2314 2.00000 79 -11.2048 2.00000 80 -11.2002 2.00000 81 -11.1911 2.00000 82 -11.1906 2.00000 83 -11.1388 2.00000 84 -11.1283 2.00000 85 -11.1050 2.00000 86 -11.0981 2.00000 87 -11.0724 2.00000 88 -11.0684 2.00000 89 -11.0492 2.00000 90 -11.0443 2.00000 91 -11.0440 2.00000 92 -11.0418 2.00000 93 -11.0289 2.00000 94 -11.0271 2.00000 95 -9.3913 2.00000 96 -9.1972 2.00000 97 -9.1951 2.00000 98 -9.1428 2.00000 99 -9.0011 2.00000 100 -8.9478 2.00000 101 -8.9302 2.00000 102 -8.7754 2.00000 103 -7.8978 2.00000 104 -7.8475 2.00000 105 -7.8059 2.00000 106 -7.6627 2.00000 107 -7.6620 2.00000 108 -7.6526 2.00000 109 -7.5710 2.00000 110 -7.5396 2.00000 111 -7.5363 2.00000 112 -7.5136 2.00000 113 -7.4657 2.00000 114 -7.4554 2.00000 115 -7.4347 2.00000 116 -7.4234 2.00000 117 -7.3494 2.00000 118 -7.3464 2.00000 119 -7.3372 2.00000 120 -7.3094 2.00000 121 -7.2469 2.00000 122 -7.2148 2.00000 123 -7.1637 2.00000 124 -7.0946 2.00000 125 -7.0317 2.00000 126 -6.9194 2.00000 127 -6.8919 2.00000 128 -6.8840 2.00000 129 -6.7587 2.00000 130 -6.7118 2.00000 131 -6.7076 2.00000 132 -6.6484 2.00000 133 -6.5871 2.00000 134 -6.5559 2.00000 135 -6.5373 2.00000 136 -6.4660 2.00000 137 -6.3541 2.00000 138 -6.3334 2.00000 139 -6.3186 2.00000 140 -6.2834 2.00000 141 -6.2702 2.00000 142 -6.1599 2.00000 143 -6.1397 2.00000 144 -6.1160 2.00000 145 -5.9696 2.00000 146 -5.9502 2.00000 147 -5.7586 2.00000 148 -5.7240 2.00000 149 -5.3246 2.00000 150 -5.2476 2.00000 151 -5.1168 2.00000 152 -5.0976 2.00000 153 -4.9458 2.00000 154 -4.8757 2.00000 155 -4.8086 2.00000 156 -4.7716 2.00000 157 -4.7602 2.00000 158 -4.6265 2.00000 159 -4.5502 2.00000 160 -4.5057 2.00000 161 -4.4735 2.00000 162 -4.4434 2.00000 163 -4.4162 2.00000 164 -4.3388 2.00000 165 -4.3030 2.00000 166 -4.2764 2.00000 167 -4.2336 2.00000 168 -4.2089 2.00000 169 -3.7836 2.00000 170 -3.7516 2.00000 171 -3.7481 2.00000 172 -3.6000 2.00000 173 -3.5814 2.00000 174 -3.5509 2.00000 175 -3.4534 2.00000 176 -3.3985 2.00000 177 -3.3954 2.00000 178 -3.3423 2.00000 179 -3.3371 2.00000 180 -3.3247 2.00000 181 -3.3118 2.00000 182 -3.2377 2.00000 183 -3.2208 2.00000 184 -3.2124 2.00000 185 -3.1712 2.00000 186 -3.1682 2.00000 187 -3.1583 2.00000 188 -3.1226 2.00000 189 -3.1206 2.00000 190 -3.0867 2.00000 191 -3.0769 2.00000 192 -3.0708 2.00000 193 -2.9997 2.00000 194 -2.9688 2.00000 195 -2.9374 2.00000 196 -2.9017 2.00000 197 -2.8821 2.00000 198 -2.8531 2.00000 199 -2.8205 2.00000 200 -2.7832 2.00000 201 -2.7263 2.00000 202 -2.6502 2.00000 203 -2.6281 2.00000 204 -2.6200 2.00000 205 -2.6189 2.00000 206 -2.6094 2.00000 207 -2.5539 2.00000 208 -2.5319 2.00000 209 -2.4088 2.00000 210 -2.3918 2.00000 211 -2.2763 2.00000 212 -2.2349 2.00000 213 -2.2212 2.00000 214 -2.1866 2.00000 215 -2.1605 2.00000 216 -2.1392 2.00000 217 -2.1370 2.00000 218 -2.0526 2.00000 219 -1.9899 2.00000 220 -1.9432 2.00000 221 -1.9297 2.00000 222 -1.9063 2.00000 223 -1.8914 2.00000 224 -1.8275 2.00000 225 -1.7434 2.00000 226 -1.7385 2.00000 227 -1.7300 2.00000 228 -1.7257 2.00000 229 -1.5554 2.00000 230 -1.5491 2.00000 231 -1.5227 2.00000 232 -1.5155 2.00000 233 -1.5028 2.00000 234 -1.4645 2.00000 235 -1.3648 2.00000 236 -1.3451 2.00000 237 -1.2831 2.00000 238 -1.2649 2.00000 239 -1.2301 2.00000 240 -1.1878 2.00000 241 -1.1786 2.00000 242 -1.1412 2.00000 243 -1.1329 2.00000 244 -1.1258 2.00000 245 -1.1223 2.00000 246 -1.0803 2.00000 247 -1.0682 2.00000 248 -1.0462 2.00000 249 -1.0345 2.00000 250 -1.0212 2.00000 251 -0.9872 2.00000 252 -0.9747 2.00000 253 -0.9381 2.00000 254 -0.9323 2.00000 255 -0.9314 2.00000 256 -0.9061 2.00000 257 -0.8997 2.00000 258 -0.8946 2.00000 259 -0.8937 2.00000 260 -0.8751 2.00000 261 -0.8637 2.00000 262 -0.8531 2.00000 263 -0.8230 2.00000 264 -0.8203 2.00000 265 -0.8126 2.00000 266 -0.7698 2.00000 267 -0.7465 2.00000 268 -0.7308 2.00000 269 -0.7163 2.00000 270 -0.7043 2.00000 271 -0.6801 2.00000 272 -0.6471 2.00000 273 -0.6340 2.00000 274 -0.6231 2.00000 275 -0.5954 2.00000 276 -0.5648 2.00000 277 -0.5605 2.00000 278 -0.5347 2.00000 279 -0.3117 2.00000 280 -0.2908 2.00000 281 5.2982 0.00000 282 5.4621 0.00000 283 6.2702 0.00000 284 6.2738 0.00000 285 6.3789 0.00000 286 6.4819 0.00000 287 6.6791 0.00000 288 6.8211 0.00000 289 6.8276 0.00000 290 6.8796 0.00000 291 7.0226 0.00000 292 7.0894 0.00000 293 7.1019 0.00000 294 7.1879 0.00000 295 7.2781 0.00000 296 7.2809 0.00000 297 7.3083 0.00000 298 7.3752 0.00000 299 7.3951 0.00000 300 7.6016 0.00000 301 7.6233 0.00000 302 7.6248 0.00000 303 7.7483 0.00000 304 7.7629 0.00000 305 7.7706 0.00000 306 7.8315 0.00000 307 7.8741 0.00000 308 7.9478 0.00000 309 8.0002 0.00000 310 8.0354 0.00000 311 8.0501 0.00000 312 8.0534 0.00000 313 8.0834 0.00000 314 8.1142 0.00000 315 8.1198 0.00000 316 8.2200 0.00000 317 8.2307 0.00000 318 8.2680 0.00000 319 8.2720 0.00000 320 8.2940 0.00000 321 8.3582 0.00000 322 8.3980 0.00000 323 8.4300 0.00000 324 8.4624 0.00000 325 8.4733 0.00000 326 8.4947 0.00000 327 8.5080 0.00000 328 8.5983 0.00000 329 8.6126 0.00000 330 8.6154 0.00000 331 8.6506 0.00000 332 8.7401 0.00000 333 8.7685 0.00000 334 8.7701 0.00000 335 8.8071 0.00000 336 8.8153 0.00000 337 8.8627 0.00000 338 8.8882 0.00000 339 8.8898 0.00000 340 8.8938 0.00000 341 8.9254 0.00000 342 8.9441 0.00000 343 8.9701 0.00000 344 8.9825 0.00000 345 9.0806 0.00000 346 9.1053 0.00000 347 9.1082 0.00000 348 9.1211 0.00000 349 9.1217 0.00000 350 9.1292 0.00000 351 9.2287 0.00000 352 9.2521 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9668 2.00000 2 -27.9668 2.00000 3 -27.6991 2.00000 4 -27.6991 2.00000 5 -27.5518 2.00000 6 -27.5518 2.00000 7 -27.5452 2.00000 8 -27.5452 2.00000 9 -23.4282 2.00000 10 -23.4196 2.00000 11 -23.3653 2.00000 12 -23.3596 2.00000 13 -23.1480 2.00000 14 -23.1418 2.00000 15 -23.0833 2.00000 16 -23.0799 2.00000 17 -19.8667 2.00000 18 -19.8274 2.00000 19 -19.8034 2.00000 20 -19.7543 2.00000 21 -19.7374 2.00000 22 -19.7345 2.00000 23 -19.7212 2.00000 24 -19.7152 2.00000 25 -19.6513 2.00000 26 -19.6479 2.00000 27 -19.6143 2.00000 28 -19.5677 2.00000 29 -19.5635 2.00000 30 -19.5614 2.00000 31 -19.5531 2.00000 32 -19.5455 2.00000 33 -19.5108 2.00000 34 -19.5108 2.00000 35 -19.4713 2.00000 36 -19.4704 2.00000 37 -19.2645 2.00000 38 -19.2341 2.00000 39 -19.1971 2.00000 40 -19.1838 2.00000 41 -19.1822 2.00000 42 -19.1819 2.00000 43 -19.1737 2.00000 44 -19.1468 2.00000 45 -19.1442 2.00000 46 -19.1206 2.00000 47 -19.0783 2.00000 48 -19.0639 2.00000 49 -19.0475 2.00000 50 -19.0327 2.00000 51 -18.9883 2.00000 52 -18.9577 2.00000 53 -18.9560 2.00000 54 -18.9473 2.00000 55 -18.8996 2.00000 56 -18.8894 2.00000 57 -18.8852 2.00000 58 -18.8821 2.00000 59 -18.8525 2.00000 60 -18.8315 2.00000 61 -18.7946 2.00000 62 -18.7701 2.00000 63 -13.4142 2.00000 64 -13.4139 2.00000 65 -12.8246 2.00000 66 -12.8244 2.00000 67 -12.7561 2.00000 68 -12.7553 2.00000 69 -12.6724 2.00000 70 -12.6723 2.00000 71 -11.4871 2.00000 72 -11.4868 2.00000 73 -11.4741 2.00000 74 -11.4734 2.00000 75 -11.4428 2.00000 76 -11.4425 2.00000 77 -11.2321 2.00000 78 -11.2320 2.00000 79 -11.2035 2.00000 80 -11.2029 2.00000 81 -11.1908 2.00000 82 -11.1902 2.00000 83 -11.1340 2.00000 84 -11.1338 2.00000 85 -11.1013 2.00000 86 -11.1012 2.00000 87 -11.0704 2.00000 88 -11.0703 2.00000 89 -11.0475 2.00000 90 -11.0474 2.00000 91 -11.0424 2.00000 92 -11.0423 2.00000 93 -11.0280 2.00000 94 -11.0279 2.00000 95 -9.3929 2.00000 96 -9.1968 2.00000 97 -9.1901 2.00000 98 -9.1357 2.00000 99 -9.0053 2.00000 100 -8.9563 2.00000 101 -8.9320 2.00000 102 -8.7717 2.00000 103 -7.8977 2.00000 104 -7.8497 2.00000 105 -7.8014 2.00000 106 -7.6728 2.00000 107 -7.6661 2.00000 108 -7.6128 2.00000 109 -7.5832 2.00000 110 -7.5816 2.00000 111 -7.5399 2.00000 112 -7.5289 2.00000 113 -7.4527 2.00000 114 -7.4450 2.00000 115 -7.4151 2.00000 116 -7.3818 2.00000 117 -7.3780 2.00000 118 -7.3614 2.00000 119 -7.3213 2.00000 120 -7.3042 2.00000 121 -7.2425 2.00000 122 -7.2256 2.00000 123 -7.1672 2.00000 124 -7.0959 2.00000 125 -7.0381 2.00000 126 -6.9145 2.00000 127 -6.8989 2.00000 128 -6.8729 2.00000 129 -6.7428 2.00000 130 -6.7421 2.00000 131 -6.7047 2.00000 132 -6.6628 2.00000 133 -6.5764 2.00000 134 -6.5590 2.00000 135 -6.5373 2.00000 136 -6.4830 2.00000 137 -6.3414 2.00000 138 -6.3268 2.00000 139 -6.2906 2.00000 140 -6.2868 2.00000 141 -6.2790 2.00000 142 -6.1611 2.00000 143 -6.1376 2.00000 144 -6.1285 2.00000 145 -5.9629 2.00000 146 -5.9563 2.00000 147 -5.7473 2.00000 148 -5.7349 2.00000 149 -5.2989 2.00000 150 -5.2604 2.00000 151 -5.1226 2.00000 152 -5.1134 2.00000 153 -4.9107 2.00000 154 -4.9005 2.00000 155 -4.8313 2.00000 156 -4.7613 2.00000 157 -4.7061 2.00000 158 -4.6875 2.00000 159 -4.5140 2.00000 160 -4.4889 2.00000 161 -4.4816 2.00000 162 -4.4573 2.00000 163 -4.3942 2.00000 164 -4.3815 2.00000 165 -4.3081 2.00000 166 -4.2812 2.00000 167 -4.2318 2.00000 168 -4.2085 2.00000 169 -3.7974 2.00000 170 -3.7530 2.00000 171 -3.7309 2.00000 172 -3.5827 2.00000 173 -3.5775 2.00000 174 -3.5713 2.00000 175 -3.4657 2.00000 176 -3.3874 2.00000 177 -3.3737 2.00000 178 -3.3466 2.00000 179 -3.3326 2.00000 180 -3.3293 2.00000 181 -3.3225 2.00000 182 -3.2327 2.00000 183 -3.2259 2.00000 184 -3.2118 2.00000 185 -3.1818 2.00000 186 -3.1721 2.00000 187 -3.1634 2.00000 188 -3.1156 2.00000 189 -3.1068 2.00000 190 -3.0902 2.00000 191 -3.0781 2.00000 192 -3.0483 2.00000 193 -3.0095 2.00000 194 -2.9469 2.00000 195 -2.9290 2.00000 196 -2.9165 2.00000 197 -2.8778 2.00000 198 -2.8325 2.00000 199 -2.8021 2.00000 200 -2.7827 2.00000 201 -2.7267 2.00000 202 -2.7210 2.00000 203 -2.6419 2.00000 204 -2.6283 2.00000 205 -2.6005 2.00000 206 -2.5768 2.00000 207 -2.5600 2.00000 208 -2.5570 2.00000 209 -2.4011 2.00000 210 -2.3720 2.00000 211 -2.2620 2.00000 212 -2.2529 2.00000 213 -2.1932 2.00000 214 -2.1878 2.00000 215 -2.1757 2.00000 216 -2.1532 2.00000 217 -2.1324 2.00000 218 -2.0546 2.00000 219 -2.0021 2.00000 220 -1.9434 2.00000 221 -1.9416 2.00000 222 -1.9006 2.00000 223 -1.8842 2.00000 224 -1.8249 2.00000 225 -1.7499 2.00000 226 -1.7414 2.00000 227 -1.7384 2.00000 228 -1.7338 2.00000 229 -1.5535 2.00000 230 -1.5440 2.00000 231 -1.5275 2.00000 232 -1.5137 2.00000 233 -1.4722 2.00000 234 -1.4700 2.00000 235 -1.3707 2.00000 236 -1.3410 2.00000 237 -1.2808 2.00000 238 -1.2792 2.00000 239 -1.2269 2.00000 240 -1.1909 2.00000 241 -1.1646 2.00000 242 -1.1533 2.00000 243 -1.1380 2.00000 244 -1.1305 2.00000 245 -1.1052 2.00000 246 -1.1049 2.00000 247 -1.0667 2.00000 248 -1.0277 2.00000 249 -1.0207 2.00000 250 -1.0150 2.00000 251 -0.9904 2.00000 252 -0.9850 2.00000 253 -0.9595 2.00000 254 -0.9535 2.00000 255 -0.9477 2.00000 256 -0.9163 2.00000 257 -0.8879 2.00000 258 -0.8766 2.00000 259 -0.8698 2.00000 260 -0.8689 2.00000 261 -0.8445 2.00000 262 -0.8435 2.00000 263 -0.8114 2.00000 264 -0.8080 2.00000 265 -0.7912 2.00000 266 -0.7857 2.00000 267 -0.7664 2.00000 268 -0.7643 2.00000 269 -0.7131 2.00000 270 -0.6980 2.00000 271 -0.6740 2.00000 272 -0.6688 2.00000 273 -0.6304 2.00000 274 -0.6255 2.00000 275 -0.6149 2.00000 276 -0.5631 2.00000 277 -0.5568 2.00000 278 -0.5104 2.00000 279 -0.3110 2.00000 280 -0.3053 2.00000 281 5.4686 0.00000 282 5.6995 0.00000 283 5.8437 0.00000 284 5.9165 0.00000 285 6.4349 0.00000 286 6.4991 0.00000 287 6.6454 0.00000 288 6.8159 0.00000 289 6.8199 0.00000 290 6.9318 0.00000 291 7.0769 0.00000 292 7.1027 0.00000 293 7.2278 0.00000 294 7.2657 0.00000 295 7.2985 0.00000 296 7.3465 0.00000 297 7.3832 0.00000 298 7.4720 0.00000 299 7.5234 0.00000 300 7.5619 0.00000 301 7.5985 0.00000 302 7.6115 0.00000 303 7.6410 0.00000 304 7.7723 0.00000 305 7.8230 0.00000 306 7.8714 0.00000 307 7.9150 0.00000 308 7.9274 0.00000 309 7.9301 0.00000 310 7.9751 0.00000 311 8.0508 0.00000 312 8.0730 0.00000 313 8.0852 0.00000 314 8.0952 0.00000 315 8.1602 0.00000 316 8.1868 0.00000 317 8.2138 0.00000 318 8.2256 0.00000 319 8.2453 0.00000 320 8.2471 0.00000 321 8.3887 0.00000 322 8.3983 0.00000 323 8.4088 0.00000 324 8.4540 0.00000 325 8.4773 0.00000 326 8.4826 0.00000 327 8.5209 0.00000 328 8.5568 0.00000 329 8.5703 0.00000 330 8.5735 0.00000 331 8.6388 0.00000 332 8.6665 0.00000 333 8.6830 0.00000 334 8.7578 0.00000 335 8.7704 0.00000 336 8.8034 0.00000 337 8.8217 0.00000 338 8.8360 0.00000 339 8.8897 0.00000 340 8.9126 0.00000 341 8.9297 0.00000 342 9.0105 0.00000 343 9.0699 0.00000 344 9.0734 0.00000 345 9.0920 0.00000 346 9.1044 0.00000 347 9.1498 0.00000 348 9.1557 0.00000 349 9.1747 0.00000 350 9.2089 0.00000 351 9.2308 0.00000 352 9.2531 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9668 2.00000 2 -27.9668 2.00000 3 -27.6991 2.00000 4 -27.6991 2.00000 5 -27.5519 2.00000 6 -27.5518 2.00000 7 -27.5453 2.00000 8 -27.5452 2.00000 9 -23.4274 2.00000 10 -23.4204 2.00000 11 -23.3662 2.00000 12 -23.3588 2.00000 13 -23.1486 2.00000 14 -23.1412 2.00000 15 -23.0828 2.00000 16 -23.0804 2.00000 17 -19.8668 2.00000 18 -19.8273 2.00000 19 -19.8047 2.00000 20 -19.7448 2.00000 21 -19.7372 2.00000 22 -19.7329 2.00000 23 -19.7278 2.00000 24 -19.7203 2.00000 25 -19.6533 2.00000 26 -19.6488 2.00000 27 -19.6045 2.00000 28 -19.5763 2.00000 29 -19.5637 2.00000 30 -19.5579 2.00000 31 -19.5538 2.00000 32 -19.5452 2.00000 33 -19.5121 2.00000 34 -19.5097 2.00000 35 -19.4721 2.00000 36 -19.4692 2.00000 37 -19.2616 2.00000 38 -19.2353 2.00000 39 -19.2004 2.00000 40 -19.1851 2.00000 41 -19.1836 2.00000 42 -19.1802 2.00000 43 -19.1763 2.00000 44 -19.1469 2.00000 45 -19.1445 2.00000 46 -19.1195 2.00000 47 -19.0676 2.00000 48 -19.0625 2.00000 49 -19.0486 2.00000 50 -19.0381 2.00000 51 -18.9883 2.00000 52 -18.9575 2.00000 53 -18.9570 2.00000 54 -18.9482 2.00000 55 -18.9005 2.00000 56 -18.8882 2.00000 57 -18.8864 2.00000 58 -18.8807 2.00000 59 -18.8526 2.00000 60 -18.8315 2.00000 61 -18.7946 2.00000 62 -18.7703 2.00000 63 -13.4146 2.00000 64 -13.4136 2.00000 65 -12.8269 2.00000 66 -12.8220 2.00000 67 -12.7570 2.00000 68 -12.7543 2.00000 69 -12.6752 2.00000 70 -12.6697 2.00000 71 -11.4871 2.00000 72 -11.4870 2.00000 73 -11.4755 2.00000 74 -11.4720 2.00000 75 -11.4428 2.00000 76 -11.4426 2.00000 77 -11.2327 2.00000 78 -11.2313 2.00000 79 -11.2044 2.00000 80 -11.2011 2.00000 81 -11.1915 2.00000 82 -11.1907 2.00000 83 -11.1393 2.00000 84 -11.1277 2.00000 85 -11.1045 2.00000 86 -11.0992 2.00000 87 -11.0729 2.00000 88 -11.0679 2.00000 89 -11.0493 2.00000 90 -11.0441 2.00000 91 -11.0438 2.00000 92 -11.0423 2.00000 93 -11.0289 2.00000 94 -11.0270 2.00000 95 -9.3942 2.00000 96 -9.1916 2.00000 97 -9.1894 2.00000 98 -9.1278 2.00000 99 -9.0134 2.00000 100 -8.9584 2.00000 101 -8.9379 2.00000 102 -8.7678 2.00000 103 -7.8992 2.00000 104 -7.8508 2.00000 105 -7.7990 2.00000 106 -7.6765 2.00000 107 -7.6552 2.00000 108 -7.6170 2.00000 109 -7.5960 2.00000 110 -7.5870 2.00000 111 -7.5423 2.00000 112 -7.5029 2.00000 113 -7.4528 2.00000 114 -7.4388 2.00000 115 -7.4273 2.00000 116 -7.4200 2.00000 117 -7.3440 2.00000 118 -7.3404 2.00000 119 -7.3241 2.00000 120 -7.2936 2.00000 121 -7.2504 2.00000 122 -7.2478 2.00000 123 -7.1610 2.00000 124 -7.1097 2.00000 125 -7.0285 2.00000 126 -6.9101 2.00000 127 -6.8790 2.00000 128 -6.8664 2.00000 129 -6.7690 2.00000 130 -6.7562 2.00000 131 -6.6982 2.00000 132 -6.6297 2.00000 133 -6.6150 2.00000 134 -6.5970 2.00000 135 -6.5191 2.00000 136 -6.4687 2.00000 137 -6.3255 2.00000 138 -6.3070 2.00000 139 -6.2963 2.00000 140 -6.2943 2.00000 141 -6.2800 2.00000 142 -6.1596 2.00000 143 -6.1587 2.00000 144 -6.1148 2.00000 145 -5.9773 2.00000 146 -5.9387 2.00000 147 -5.7475 2.00000 148 -5.7398 2.00000 149 -5.3134 2.00000 150 -5.2054 2.00000 151 -5.1591 2.00000 152 -5.1096 2.00000 153 -4.9194 2.00000 154 -4.8980 2.00000 155 -4.8401 2.00000 156 -4.7588 2.00000 157 -4.7482 2.00000 158 -4.6253 2.00000 159 -4.5125 2.00000 160 -4.4847 2.00000 161 -4.4743 2.00000 162 -4.4685 2.00000 163 -4.4234 2.00000 164 -4.3796 2.00000 165 -4.3055 2.00000 166 -4.2889 2.00000 167 -4.2210 2.00000 168 -4.2201 2.00000 169 -3.7902 2.00000 170 -3.7532 2.00000 171 -3.7477 2.00000 172 -3.6033 2.00000 173 -3.5709 2.00000 174 -3.5409 2.00000 175 -3.4479 2.00000 176 -3.3742 2.00000 177 -3.3654 2.00000 178 -3.3590 2.00000 179 -3.3530 2.00000 180 -3.3142 2.00000 181 -3.3063 2.00000 182 -3.2652 2.00000 183 -3.2368 2.00000 184 -3.1945 2.00000 185 -3.1742 2.00000 186 -3.1652 2.00000 187 -3.1563 2.00000 188 -3.1297 2.00000 189 -3.0945 2.00000 190 -3.0862 2.00000 191 -3.0748 2.00000 192 -3.0516 2.00000 193 -2.9987 2.00000 194 -2.9637 2.00000 195 -2.9445 2.00000 196 -2.9309 2.00000 197 -2.8859 2.00000 198 -2.8182 2.00000 199 -2.8081 2.00000 200 -2.7736 2.00000 201 -2.7232 2.00000 202 -2.7089 2.00000 203 -2.6384 2.00000 204 -2.6300 2.00000 205 -2.6039 2.00000 206 -2.5658 2.00000 207 -2.5578 2.00000 208 -2.5498 2.00000 209 -2.4372 2.00000 210 -2.3549 2.00000 211 -2.2697 2.00000 212 -2.2323 2.00000 213 -2.2017 2.00000 214 -2.1924 2.00000 215 -2.1569 2.00000 216 -2.1563 2.00000 217 -2.1451 2.00000 218 -2.0484 2.00000 219 -2.0139 2.00000 220 -1.9521 2.00000 221 -1.9298 2.00000 222 -1.9033 2.00000 223 -1.8951 2.00000 224 -1.8237 2.00000 225 -1.7722 2.00000 226 -1.7426 2.00000 227 -1.7402 2.00000 228 -1.7294 2.00000 229 -1.5471 2.00000 230 -1.5448 2.00000 231 -1.5298 2.00000 232 -1.5105 2.00000 233 -1.4716 2.00000 234 -1.4549 2.00000 235 -1.3566 2.00000 236 -1.3350 2.00000 237 -1.2833 2.00000 238 -1.2679 2.00000 239 -1.2304 2.00000 240 -1.2138 2.00000 241 -1.1930 2.00000 242 -1.1755 2.00000 243 -1.1376 2.00000 244 -1.1354 2.00000 245 -1.1171 2.00000 246 -1.1146 2.00000 247 -1.0336 2.00000 248 -1.0303 2.00000 249 -1.0276 2.00000 250 -1.0141 2.00000 251 -1.0031 2.00000 252 -0.9506 2.00000 253 -0.9413 2.00000 254 -0.9200 2.00000 255 -0.9158 2.00000 256 -0.9119 2.00000 257 -0.9052 2.00000 258 -0.9002 2.00000 259 -0.8901 2.00000 260 -0.8570 2.00000 261 -0.8522 2.00000 262 -0.8335 2.00000 263 -0.8319 2.00000 264 -0.8007 2.00000 265 -0.7926 2.00000 266 -0.7909 2.00000 267 -0.7617 2.00000 268 -0.7407 2.00000 269 -0.7212 2.00000 270 -0.7123 2.00000 271 -0.6711 2.00000 272 -0.6528 2.00000 273 -0.6398 2.00000 274 -0.6327 2.00000 275 -0.6240 2.00000 276 -0.5871 2.00000 277 -0.5449 2.00000 278 -0.5030 2.00000 279 -0.3102 2.00000 280 -0.3006 2.00000 281 5.5643 0.00000 282 5.7118 0.00000 283 5.9893 0.00000 284 6.0516 0.00000 285 6.1056 0.00000 286 6.2084 0.00000 287 6.4598 0.00000 288 6.6879 0.00000 289 7.0017 0.00000 290 7.0315 0.00000 291 7.1686 0.00000 292 7.1853 0.00000 293 7.2272 0.00000 294 7.3573 0.00000 295 7.3866 0.00000 296 7.3955 0.00000 297 7.4059 0.00000 298 7.4226 0.00000 299 7.4704 0.00000 300 7.5831 0.00000 301 7.6046 0.00000 302 7.6837 0.00000 303 7.7736 0.00000 304 7.7847 0.00000 305 7.8067 0.00000 306 7.8390 0.00000 307 7.8500 0.00000 308 7.9028 0.00000 309 7.9631 0.00000 310 8.0063 0.00000 311 8.0135 0.00000 312 8.0810 0.00000 313 8.1230 0.00000 314 8.1419 0.00000 315 8.1452 0.00000 316 8.1547 0.00000 317 8.2074 0.00000 318 8.2363 0.00000 319 8.2522 0.00000 320 8.2962 0.00000 321 8.3224 0.00000 322 8.3579 0.00000 323 8.3799 0.00000 324 8.4231 0.00000 325 8.4355 0.00000 326 8.4474 0.00000 327 8.4838 0.00000 328 8.5325 0.00000 329 8.5601 0.00000 330 8.5782 0.00000 331 8.5908 0.00000 332 8.6468 0.00000 333 8.6916 0.00000 334 8.7585 0.00000 335 8.7821 0.00000 336 8.7903 0.00000 337 8.8195 0.00000 338 8.8529 0.00000 339 8.8743 0.00000 340 8.8933 0.00000 341 8.9439 0.00000 342 8.9468 0.00000 343 8.9677 0.00000 344 9.0780 0.00000 345 9.0821 0.00000 346 9.1591 0.00000 347 9.1764 0.00000 348 9.2062 0.00000 349 9.2398 0.00000 350 9.2576 0.00000 351 9.3054 0.00000 352 9.3136 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.156 -0.000 -0.001 -0.002 -0.000 -0.000 -0.001 0.156 -2.164 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.720 -0.000 -0.000 -16.475 -0.000 -0.000 -0.001 -0.001 -0.000 -16.723 0.002 -0.000 -16.477 0.002 -0.002 -0.002 -0.000 0.002 -16.722 -0.000 0.002 -16.477 -0.000 -0.000 -16.475 -0.000 -0.000 -16.225 -0.000 -0.000 -0.000 -0.001 -0.000 -16.477 0.002 -0.000 -16.228 0.002 -0.001 -0.002 -0.000 0.002 -16.477 -0.000 0.002 -16.227 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.031 0.000 0.010 0.031 0.000 0.000 0.001 -0.001 0.001 -0.006 0.224 0.000 0.059 0.030 0.000 -0.052 -0.013 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 3.445 0.000 0.000 -1.414 0.000 0.000 0.037 0.004 0.000 0.000 0.000 -0.010 0.059 0.000 3.255 0.039 0.000 -1.261 -0.024 0.000 0.000 0.028 -0.014 -0.004 -0.031 0.030 0.000 0.039 3.289 0.000 -0.024 -1.284 0.000 0.000 -0.023 -0.011 -0.006 0.000 0.000 -1.414 0.000 0.000 1.394 0.000 0.000 -0.029 -0.004 0.000 0.000 0.000 0.010 -0.052 0.000 -1.261 -0.024 0.000 1.276 0.009 0.000 0.000 -0.023 0.016 0.004 0.031 -0.013 0.000 -0.024 -1.284 0.000 0.009 1.290 0.000 0.000 0.018 0.010 0.008 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.004 0.000 0.000 -0.004 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.028 -0.023 0.000 -0.023 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.011 0.000 0.016 0.010 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.004 -0.006 0.000 0.004 0.008 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3003676 Edisp (eV): -12.76110 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.51359 1163.51359 1163.51359 Ewald -5530.30448 -8403.21533 -7208.40645 0.00000 -0.00000 394.46108 Hartree 5744.74937 3848.06001 4360.69948 -0.00002 0.00001 256.99811 E(xc) -2509.79510 -2514.32505 -2510.52763 0.00014 0.00003 1.31698 Local -8513.03764 -3955.29659 -5434.98499 0.00180 -0.00004 -625.07474 n-local -688.24448 -697.50623 -687.51042 -0.01430 -0.00012 -2.00650 augment 157.55089 170.89512 155.29193 -0.00189 0.00013 -0.70570 Kinetic 10189.25292 10403.12328 10175.08581 0.06274 0.00177 -24.75814 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87673 -15.06573 -13.76411 -0.00000 0.00000 0.40052 ------------------------------------------------------------------------------------- Total -0.19166 0.18307 -0.60279 0.00000 0.00000 0.63162 in kB -0.20691 0.19764 -0.65077 0.00000 0.00000 0.68189 external pressure = -0.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.07 direct lattice vectors reciprocal lattice vectors 19.790411312 0.000000000 -0.140068320 0.050562935 -0.062909740 0.004721152 9.895205656 7.947894903 -0.070034160 0.000000000 0.125819480 0.000000000 -0.881555364 0.000000000 9.441344574 0.000750133 0.000000000 0.105987159 length of vectors 19.790906978 12.692085453 9.482411467 0.080848841 0.125819480 0.105989813 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 -.664E-06 0.487E+02 0.127E+03 0.914E-11 -.490E+02 0.729E+00 0.000E+00 0.306E+00 -.309E-02 -.911E-06 -.365E-03 0.128E+03 0.664E-06 -.487E+02 -.127E+03 -.876E-11 0.490E+02 -.729E+00 0.000E+00 -.306E+00 0.309E-02 0.911E-06 0.365E-03 -.134E+03 0.725E-05 0.619E+02 0.133E+03 0.247E-10 -.618E+02 0.339E+00 -.847E-21 -.101E+00 -.176E-02 0.686E-06 0.426E-02 0.134E+03 -.725E-05 -.619E+02 -.133E+03 -.229E-10 0.618E+02 -.339E+00 0.847E-21 0.101E+00 0.176E-02 -.686E-06 -.426E-02 -.365E+02 -.757E+02 -.634E+02 0.361E+02 0.751E+02 0.639E+02 0.387E+00 0.590E+00 -.397E+00 -.365E-02 0.439E-02 -.277E-02 0.365E+02 -.757E+02 0.634E+02 -.361E+02 0.751E+02 -.639E+02 -.387E+00 0.590E+00 0.397E+00 0.365E-02 0.439E-02 0.277E-02 0.365E+02 0.757E+02 0.634E+02 -.361E+02 -.751E+02 -.639E+02 -.387E+00 -.590E+00 0.397E+00 0.365E-02 -.439E-02 0.277E-02 -.365E+02 0.757E+02 -.634E+02 0.361E+02 -.751E+02 0.639E+02 0.387E+00 -.590E+00 -.397E+00 -.365E-02 -.439E-02 -.277E-02 -.667E-12 0.199E-13 -.220E-11 0.270E-12 -.929E-13 -.239E-12 0.316E-29 0.000E+00 -.252E-28 0.893E-13 0.447E-12 -.997E-12 0.618E-13 0.465E-13 0.261E-13 0.350E-12 0.147E-12 -.461E-13 -.947E-29 0.000E+00 -.505E-28 -.252E-12 0.410E-13 0.283E-12 -.692E-13 -.149E-13 -.331E-13 -.458E-12 -.127E-12 -.227E-12 0.505E-28 0.000E+00 0.101E-27 0.954E-13 -.624E-12 -.610E-12 -.489E-12 -.421E-12 0.183E-11 -.117E-12 0.334E-12 0.562E-12 -.252E-28 0.000E+00 0.000E+00 -.234E-12 0.328E-12 -.114E-11 -.174E+01 -.169E+00 0.106E+01 0.159E+01 0.244E+00 -.125E+01 0.159E+00 -.999E-01 0.159E+00 -.987E-04 0.308E-04 -.877E-04 0.174E+01 -.169E+00 -.106E+01 -.159E+01 0.244E+00 0.125E+01 -.159E+00 -.999E-01 -.159E+00 0.991E-04 0.308E-04 0.878E-04 0.174E+01 0.169E+00 -.106E+01 -.159E+01 -.244E+00 0.125E+01 -.159E+00 0.999E-01 -.159E+00 0.987E-04 -.308E-04 0.877E-04 -.174E+01 0.169E+00 0.106E+01 0.159E+01 -.244E+00 -.125E+01 0.159E+00 0.999E-01 0.159E+00 -.991E-04 -.308E-04 -.878E-04 -.505E+02 0.288E+01 -.363E+01 0.494E+02 -.443E+01 0.413E+01 0.107E+01 0.155E+01 -.525E+00 -.201E-02 0.750E-03 -.326E-03 0.505E+02 0.288E+01 0.363E+01 -.494E+02 -.443E+01 -.413E+01 -.107E+01 0.155E+01 0.525E+00 0.201E-02 0.751E-03 0.326E-03 0.505E+02 -.288E+01 0.363E+01 -.494E+02 0.443E+01 -.413E+01 -.107E+01 -.155E+01 0.525E+00 0.201E-02 -.750E-03 0.326E-03 -.505E+02 -.288E+01 -.363E+01 0.494E+02 0.443E+01 0.413E+01 0.107E+01 -.155E+01 -.525E+00 -.201E-02 -.751E-03 -.326E-03 0.539E+02 0.221E+01 0.104E+02 -.565E+02 -.627E+00 -.106E+02 0.252E+01 -.156E+01 0.257E+00 0.182E-02 -.959E-03 -.133E-03 -.539E+02 0.221E+01 -.104E+02 0.565E+02 -.627E+00 0.106E+02 -.252E+01 -.156E+01 -.257E+00 -.182E-02 -.958E-03 0.133E-03 -.539E+02 -.221E+01 -.104E+02 0.565E+02 0.627E+00 0.106E+02 -.252E+01 0.156E+01 -.257E+00 -.182E-02 0.959E-03 0.133E-03 0.539E+02 -.221E+01 0.104E+02 -.565E+02 0.627E+00 -.106E+02 0.252E+01 0.156E+01 0.257E+00 0.182E-02 0.958E-03 -.133E-03 0.783E+01 0.160E-05 -.462E+02 -.817E+01 0.441E-11 0.464E+02 0.312E+00 0.542E-19 -.246E+00 0.996E-03 0.603E-06 0.373E-02 -.783E+01 -.160E-05 0.462E+02 0.817E+01 -.366E-11 -.464E+02 -.312E+00 -.542E-19 0.246E+00 -.996E-03 -.603E-06 -.373E-02 0.327E+02 -.112E-05 0.650E+02 -.332E+02 0.368E-11 -.655E+02 0.602E+00 0.000E+00 0.551E+00 -.681E-03 0.602E-06 0.974E-03 -.327E+02 0.112E-05 -.650E+02 0.332E+02 -.347E-11 0.655E+02 -.602E+00 0.000E+00 -.551E+00 0.681E-03 -.602E-06 -.974E-03 0.173E+02 -.775E+02 0.301E+02 -.176E+02 0.776E+02 -.304E+02 0.366E+00 -.682E-01 0.317E+00 -.257E-02 -.376E-03 -.903E-03 -.173E+02 -.775E+02 -.301E+02 0.176E+02 0.776E+02 0.304E+02 -.366E+00 -.682E-01 -.317E+00 0.257E-02 -.376E-03 0.903E-03 -.173E+02 0.775E+02 -.301E+02 0.176E+02 -.776E+02 0.304E+02 -.366E+00 0.682E-01 -.317E+00 0.257E-02 0.376E-03 0.903E-03 0.173E+02 0.775E+02 0.301E+02 -.176E+02 -.776E+02 -.304E+02 0.366E+00 0.682E-01 0.317E+00 -.257E-02 0.376E-03 -.903E-03 0.204E+02 -.222E+03 0.957E+02 -.303E+02 0.258E+03 -.115E+03 0.101E+02 -.359E+02 0.192E+02 -.142E-02 0.119E-02 -.347E-03 -.204E+02 -.222E+03 -.957E+02 0.303E+02 0.258E+03 0.115E+03 -.101E+02 -.359E+02 -.192E+02 0.142E-02 0.119E-02 0.347E-03 -.204E+02 0.222E+03 -.957E+02 0.303E+02 -.258E+03 0.115E+03 -.101E+02 0.359E+02 -.192E+02 0.142E-02 -.119E-02 0.347E-03 0.204E+02 0.222E+03 0.957E+02 -.303E+02 -.258E+03 -.115E+03 0.101E+02 0.359E+02 0.192E+02 -.142E-02 -.119E-02 -.347E-03 0.936E+01 0.225E+03 0.110E+03 -.171E+02 -.262E+03 -.132E+03 0.774E+01 0.365E+02 0.219E+02 -.305E-02 -.150E-03 0.195E-02 -.936E+01 0.225E+03 -.110E+03 0.171E+02 -.262E+03 0.132E+03 -.774E+01 0.365E+02 -.219E+02 0.305E-02 -.149E-03 -.195E-02 -.936E+01 -.225E+03 -.110E+03 0.171E+02 0.262E+03 0.132E+03 -.774E+01 -.365E+02 -.219E+02 0.305E-02 0.150E-03 -.195E-02 0.936E+01 -.225E+03 0.110E+03 -.171E+02 0.262E+03 -.132E+03 0.774E+01 -.365E+02 0.219E+02 -.305E-02 0.149E-03 0.195E-02 0.411E+02 0.891E+01 -.228E+03 -.560E+02 -.101E+02 0.269E+03 0.150E+02 0.116E+01 -.410E+02 -.116E-02 0.183E-02 -.809E-03 -.411E+02 0.891E+01 0.228E+03 0.560E+02 -.101E+02 -.269E+03 -.150E+02 0.116E+01 0.410E+02 0.117E-02 0.183E-02 0.808E-03 -.411E+02 -.891E+01 0.228E+03 0.560E+02 0.101E+02 -.269E+03 -.150E+02 -.116E+01 0.410E+02 0.116E-02 -.183E-02 0.809E-03 0.411E+02 -.891E+01 -.228E+03 -.560E+02 0.101E+02 0.269E+03 0.150E+02 -.116E+01 -.410E+02 -.117E-02 -.183E-02 -.808E-03 -.922E+01 -.198E+03 0.107E+03 0.104E+01 0.232E+03 -.125E+03 0.820E+01 -.344E+02 0.180E+02 -.377E-02 0.123E-03 0.154E-03 0.922E+01 -.198E+03 -.107E+03 -.104E+01 0.232E+03 0.125E+03 -.820E+01 -.344E+02 -.180E+02 0.377E-02 0.124E-03 -.154E-03 0.922E+01 0.198E+03 -.107E+03 -.104E+01 -.232E+03 0.125E+03 -.820E+01 0.344E+02 -.180E+02 0.377E-02 -.123E-03 -.154E-03 -.922E+01 0.198E+03 0.107E+03 0.104E+01 -.232E+03 -.125E+03 0.820E+01 0.344E+02 0.180E+02 -.377E-02 -.124E-03 0.154E-03 0.105E+02 0.195E+03 0.107E+03 -.217E+02 -.227E+03 -.124E+03 0.113E+02 0.315E+02 0.171E+02 -.125E-02 -.277E-02 0.148E-02 -.105E+02 0.195E+03 -.107E+03 0.217E+02 -.227E+03 0.124E+03 -.113E+02 0.315E+02 -.171E+02 0.125E-02 -.277E-02 -.148E-02 -.105E+02 -.195E+03 -.107E+03 0.217E+02 0.227E+03 0.124E+03 -.113E+02 -.315E+02 -.171E+02 0.125E-02 0.277E-02 -.148E-02 0.105E+02 -.195E+03 0.107E+03 -.217E+02 0.227E+03 -.124E+03 0.113E+02 -.315E+02 0.171E+02 -.125E-02 0.277E-02 0.148E-02 0.230E+02 -.369E+01 -.222E+03 -.357E+02 0.423E+01 0.262E+03 0.128E+02 -.522E+00 -.395E+02 0.916E-04 -.200E-02 0.530E-04 -.230E+02 -.369E+01 0.222E+03 0.357E+02 0.423E+01 -.262E+03 -.128E+02 -.522E+00 0.395E+02 -.908E-04 -.200E-02 -.527E-04 -.230E+02 0.369E+01 0.222E+03 0.357E+02 -.423E+01 -.262E+03 -.128E+02 0.522E+00 0.395E+02 -.916E-04 0.200E-02 -.530E-04 0.230E+02 0.369E+01 -.222E+03 -.357E+02 -.423E+01 0.262E+03 0.128E+02 0.522E+00 -.395E+02 0.908E-04 0.200E-02 0.527E-04 -.244E+03 -.467E+02 -.171E+02 0.284E+03 0.531E+02 0.221E+02 -.403E+02 -.641E+01 -.504E+01 0.242E-02 0.407E-03 -.461E-03 0.244E+03 -.467E+02 0.171E+02 -.284E+03 0.531E+02 -.221E+02 0.403E+02 -.641E+01 0.504E+01 -.242E-02 0.407E-03 0.461E-03 0.244E+03 0.467E+02 0.171E+02 -.284E+03 -.531E+02 -.221E+02 0.403E+02 0.641E+01 0.504E+01 -.242E-02 -.407E-03 0.461E-03 -.244E+03 0.467E+02 -.171E+02 0.284E+03 -.531E+02 0.221E+02 -.403E+02 0.641E+01 -.504E+01 0.242E-02 -.407E-03 -.461E-03 -.276E+03 0.229E+02 -.595E+00 0.323E+03 -.250E+02 0.113E+01 -.472E+02 0.218E+01 -.556E+00 -.149E-02 -.259E-03 0.110E-02 0.276E+03 0.229E+02 0.595E+00 -.323E+03 -.250E+02 -.113E+01 0.472E+02 0.218E+01 0.556E+00 0.149E-02 -.260E-03 -.110E-02 0.276E+03 -.229E+02 0.595E+00 -.323E+03 0.250E+02 -.113E+01 0.472E+02 -.218E+01 0.556E+00 0.149E-02 0.259E-03 -.110E-02 -.276E+03 -.229E+02 -.595E+00 0.323E+03 0.250E+02 0.113E+01 -.472E+02 -.218E+01 -.556E+00 -.149E-02 0.260E-03 0.110E-02 -.134E+02 0.105E-04 -.114E+03 -.140E+00 0.580E-11 0.818E+02 0.136E+02 0.000E+00 0.321E+02 -.325E-02 0.608E-07 0.295E-02 0.134E+02 -.105E-04 0.114E+03 0.140E+00 -.501E-11 -.818E+02 -.136E+02 0.000E+00 -.321E+02 0.325E-02 -.608E-07 -.295E-02 0.274E+00 0.514E-05 -.995E+02 -.427E+01 0.280E-11 0.663E+02 0.400E+01 -.271E-19 0.333E+02 0.409E-03 -.193E-06 -.647E-03 -.274E+00 -.514E-05 0.995E+02 0.427E+01 -.354E-11 -.663E+02 -.400E+01 0.271E-19 -.333E+02 -.409E-03 0.193E-06 0.647E-03 0.237E+02 0.515E+02 -.246E+01 -.280E+02 -.190E+02 -.576E+01 0.424E+01 -.325E+02 0.822E+01 -.149E-02 0.170E-02 0.104E-03 -.237E+02 0.515E+02 0.246E+01 0.280E+02 -.190E+02 0.576E+01 -.424E+01 -.325E+02 -.822E+01 0.149E-02 0.170E-02 -.105E-03 -.237E+02 -.515E+02 0.246E+01 0.280E+02 0.190E+02 0.576E+01 -.424E+01 0.325E+02 -.822E+01 0.149E-02 -.170E-02 -.104E-03 0.237E+02 -.515E+02 -.246E+01 -.280E+02 0.190E+02 -.576E+01 0.424E+01 0.325E+02 0.822E+01 -.149E-02 -.170E-02 0.105E-03 0.207E+02 -.111E+03 0.130E+03 -.587E+02 0.106E+03 -.143E+03 0.380E+02 0.484E+01 0.137E+02 -.148E-02 0.581E-03 -.130E-02 -.207E+02 -.111E+03 -.130E+03 0.587E+02 0.106E+03 0.143E+03 -.380E+02 0.484E+01 -.137E+02 0.148E-02 0.582E-03 0.130E-02 -.207E+02 0.111E+03 -.130E+03 0.587E+02 -.106E+03 0.143E+03 -.380E+02 -.484E+01 -.137E+02 0.148E-02 -.581E-03 0.130E-02 0.207E+02 0.111E+03 0.130E+03 -.587E+02 -.106E+03 -.143E+03 0.380E+02 -.484E+01 0.137E+02 -.148E-02 -.582E-03 -.130E-02 0.232E+02 0.100E+03 0.106E+03 -.592E+02 -.869E+02 -.107E+03 0.361E+02 -.133E+02 0.783E+00 0.473E-02 -.835E-03 -.444E-02 -.232E+02 0.100E+03 -.106E+03 0.592E+02 -.869E+02 0.107E+03 -.361E+02 -.133E+02 -.783E+00 -.473E-02 -.836E-03 0.444E-02 -.232E+02 -.100E+03 -.106E+03 0.592E+02 0.869E+02 0.107E+03 -.361E+02 0.133E+02 -.783E+00 -.473E-02 0.835E-03 0.444E-02 0.232E+02 -.100E+03 0.106E+03 -.592E+02 0.869E+02 -.107E+03 0.361E+02 0.133E+02 0.783E+00 0.473E-02 0.836E-03 -.444E-02 -.212E+02 0.306E+02 -.266E+02 0.434E+02 -.892E+01 0.393E+02 -.222E+02 -.217E+02 -.127E+02 0.866E-03 -.192E-02 0.160E-02 0.212E+02 0.306E+02 0.266E+02 -.434E+02 -.892E+01 -.393E+02 0.222E+02 -.217E+02 0.127E+02 -.867E-03 -.192E-02 -.160E-02 0.212E+02 -.306E+02 0.266E+02 -.434E+02 0.892E+01 -.393E+02 0.222E+02 0.217E+02 0.127E+02 -.866E-03 0.192E-02 -.160E-02 -.212E+02 -.306E+02 -.266E+02 0.434E+02 0.892E+01 0.393E+02 -.222E+02 0.217E+02 -.127E+02 0.867E-03 0.192E-02 0.160E-02 0.320E+02 0.648E-05 -.522E+02 -.602E+02 -.230E-11 0.297E+02 0.282E+02 0.000E+00 0.225E+02 -.147E-02 -.453E-06 -.576E-02 -.320E+02 -.648E-05 0.522E+02 0.602E+02 0.254E-11 -.297E+02 -.282E+02 0.000E+00 -.225E+02 0.147E-02 0.453E-06 0.576E-02 -.724E+02 -.134E-05 -.346E+02 0.800E+02 0.924E-12 0.360E+02 -.773E+01 0.000E+00 -.140E+01 -.343E-03 -.104E-07 0.249E-03 0.724E+02 0.134E-05 0.346E+02 -.800E+02 -.773E-12 -.360E+02 0.773E+01 0.000E+00 0.140E+01 0.343E-03 0.104E-07 -.249E-03 0.310E+02 0.129E-05 -.918E+02 -.349E+02 0.603E-12 0.993E+02 0.397E+01 -.339E-20 -.746E+01 0.171E-03 0.840E-07 -.135E-03 -.310E+02 -.129E-05 0.918E+02 0.349E+02 -.498E-12 -.993E+02 -.397E+01 0.339E-20 0.746E+01 -.171E-03 -.840E-07 0.135E-03 -.527E+02 -.195E-05 -.379E+02 0.594E+02 0.509E-13 0.408E+02 -.669E+01 0.000E+00 -.294E+01 -.175E-03 -.912E-07 -.119E-03 0.527E+02 0.195E-05 0.379E+02 -.594E+02 -.147E-12 -.408E+02 0.669E+01 0.000E+00 0.294E+01 0.175E-03 0.912E-07 0.119E-03 0.479E+02 0.109E-05 -.870E+02 -.531E+02 0.253E-12 0.936E+02 0.518E+01 -.847E-21 -.663E+01 0.236E-03 0.255E-07 -.273E-03 -.479E+02 -.109E-05 0.870E+02 0.531E+02 -.402E-12 -.936E+02 -.518E+01 0.847E-21 0.663E+01 -.236E-03 -.255E-07 0.273E-03 -.341E+02 0.301E+02 -.477E+02 0.383E+02 -.322E+02 0.529E+02 -.425E+01 0.218E+01 -.512E+01 -.188E-03 0.144E-03 -.340E-03 0.341E+02 0.301E+02 0.477E+02 -.383E+02 -.322E+02 -.529E+02 0.425E+01 0.218E+01 0.512E+01 0.188E-03 0.144E-03 0.340E-03 0.341E+02 -.301E+02 0.477E+02 -.383E+02 0.322E+02 -.529E+02 0.425E+01 -.218E+01 0.512E+01 0.188E-03 -.144E-03 0.340E-03 -.341E+02 -.301E+02 -.477E+02 0.383E+02 0.322E+02 0.529E+02 -.425E+01 -.218E+01 -.512E+01 -.188E-03 -.144E-03 -.340E-03 0.417E+02 0.632E+02 0.227E+02 -.460E+02 -.691E+02 -.250E+02 0.430E+01 0.589E+01 0.228E+01 -.381E-03 -.553E-04 -.264E-03 -.417E+02 0.632E+02 -.227E+02 0.460E+02 -.691E+02 0.250E+02 -.430E+01 0.589E+01 -.228E+01 0.381E-03 -.554E-04 0.264E-03 -.417E+02 -.632E+02 -.227E+02 0.460E+02 0.691E+02 0.250E+02 -.430E+01 -.589E+01 -.228E+01 0.381E-03 0.553E-04 0.264E-03 0.417E+02 -.632E+02 0.227E+02 -.460E+02 0.691E+02 -.250E+02 0.430E+01 -.589E+01 0.228E+01 -.381E-03 0.554E-04 -.264E-03 -.599E+02 -.154E+02 0.504E+02 0.666E+02 0.145E+02 -.548E+02 -.662E+01 0.947E+00 0.443E+01 -.424E-03 -.262E-04 -.100E-03 0.599E+02 -.154E+02 -.504E+02 -.666E+02 0.145E+02 0.548E+02 0.662E+01 0.947E+00 -.443E+01 0.424E-03 -.261E-04 0.100E-03 0.599E+02 0.154E+02 -.504E+02 -.666E+02 -.145E+02 0.548E+02 0.662E+01 -.947E+00 -.443E+01 0.424E-03 0.262E-04 0.100E-03 -.599E+02 0.154E+02 0.504E+02 0.666E+02 -.145E+02 -.548E+02 -.662E+01 -.947E+00 0.443E+01 -.424E-03 0.261E-04 -.100E-03 -.292E+02 -.470E+02 -.252E+02 0.315E+02 0.507E+02 0.320E+02 -.231E+01 -.365E+01 -.667E+01 -.443E-03 0.255E-03 -.115E-03 0.292E+02 -.470E+02 0.252E+02 -.315E+02 0.507E+02 -.320E+02 0.231E+01 -.365E+01 0.667E+01 0.443E-03 0.255E-03 0.115E-03 0.292E+02 0.470E+02 0.252E+02 -.315E+02 -.507E+02 -.320E+02 0.231E+01 0.365E+01 0.667E+01 0.443E-03 -.255E-03 0.115E-03 -.292E+02 0.470E+02 -.252E+02 0.315E+02 -.507E+02 0.320E+02 -.231E+01 0.365E+01 -.667E+01 -.443E-03 -.255E-03 -.115E-03 -.479E+02 0.285E+02 0.668E+02 0.530E+02 -.292E+02 -.734E+02 -.510E+01 0.665E+00 0.659E+01 -.231E-04 -.367E-03 -.155E-03 0.479E+02 0.285E+02 -.668E+02 -.530E+02 -.292E+02 0.734E+02 0.510E+01 0.665E+00 -.659E+01 0.234E-04 -.367E-03 0.155E-03 0.479E+02 -.285E+02 -.668E+02 -.530E+02 0.292E+02 0.734E+02 0.510E+01 -.665E+00 -.659E+01 0.231E-04 0.367E-03 0.155E-03 -.479E+02 -.285E+02 0.668E+02 0.530E+02 0.292E+02 -.734E+02 -.510E+01 -.665E+00 0.659E+01 -.234E-04 0.367E-03 -.155E-03 -.334E+02 0.498E+02 -.221E+02 0.364E+02 -.537E+02 0.282E+02 -.302E+01 0.394E+01 -.617E+01 -.454E-05 -.461E-03 0.177E-03 0.334E+02 0.498E+02 0.221E+02 -.364E+02 -.537E+02 -.282E+02 0.302E+01 0.394E+01 0.617E+01 0.453E-05 -.461E-03 -.177E-03 0.334E+02 -.498E+02 0.221E+02 -.364E+02 0.537E+02 -.282E+02 0.302E+01 -.394E+01 0.617E+01 0.454E-05 0.461E-03 -.177E-03 -.334E+02 -.498E+02 -.221E+02 0.364E+02 0.537E+02 0.282E+02 -.302E+01 -.394E+01 -.617E+01 -.453E-05 0.461E-03 0.177E-03 -.153E+01 0.804E+02 -.159E+01 0.208E+01 -.882E+02 0.881E+00 -.575E+00 0.771E+01 0.714E+00 -.114E-03 -.598E-04 0.134E-03 0.153E+01 0.804E+02 0.159E+01 -.208E+01 -.882E+02 -.881E+00 0.575E+00 0.771E+01 -.714E+00 0.114E-03 -.599E-04 -.134E-03 0.153E+01 -.804E+02 0.159E+01 -.208E+01 0.882E+02 -.881E+00 0.575E+00 -.771E+01 -.714E+00 0.114E-03 0.598E-04 -.134E-03 -.153E+01 -.804E+02 -.159E+01 0.208E+01 0.882E+02 0.881E+00 -.575E+00 -.771E+01 0.714E+00 -.114E-03 0.599E-04 0.134E-03 0.455E+02 -.132E+02 0.209E+02 -.523E+02 0.151E+02 -.246E+02 0.682E+01 -.197E+01 0.366E+01 0.338E-04 -.297E-03 0.147E-03 -.455E+02 -.132E+02 -.209E+02 0.523E+02 0.151E+02 0.246E+02 -.682E+01 -.197E+01 -.366E+01 -.338E-04 -.298E-03 -.147E-03 -.455E+02 0.132E+02 -.209E+02 0.523E+02 -.151E+02 0.246E+02 -.682E+01 0.197E+01 -.366E+01 -.338E-04 0.297E-03 -.147E-03 0.455E+02 0.132E+02 0.209E+02 -.523E+02 -.151E+02 -.246E+02 0.682E+01 0.197E+01 0.366E+01 0.338E-04 0.298E-03 0.147E-03 -.594E+02 0.213E-05 0.148E+02 0.665E+02 -.544E-12 -.172E+02 -.704E+01 0.000E+00 0.241E+01 -.425E-03 -.108E-06 -.325E-03 0.594E+02 -.213E-05 -.148E+02 -.665E+02 0.592E-12 0.172E+02 0.704E+01 0.000E+00 -.241E+01 0.425E-03 0.108E-06 0.325E-03 0.120E+02 0.492E-06 -.790E+02 -.124E+02 0.818E-13 0.871E+02 0.355E+00 0.424E-21 -.809E+01 -.192E-03 -.553E-07 -.433E-03 -.120E+02 -.492E-06 0.790E+02 0.124E+02 0.747E-12 -.871E+02 -.355E+00 -.424E-21 0.809E+01 0.192E-03 0.553E-07 0.433E-03 ----------------------------------------------------------------------------------------------- -.186E-10 0.677E-12 0.103E-09 -.290E-12 -.431E-12 -.284E-13 -.172E-14 -.266E-14 -.160E-13 -.247E-10 -.120E-10 -.144E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43726 0.00000 3.93629 0.004518 -0.000000 -0.028030 5.47160 0.00000 5.36498 -0.004518 -0.000000 0.028030 2.92380 0.00000 8.64973 -0.000816 -0.000000 0.016796 15.98505 0.00000 0.65154 0.000816 -0.000000 -0.016796 22.92051 4.92391 7.78412 -0.009999 0.000577 0.004567 15.77876 4.92391 1.37709 0.009999 0.000577 -0.004567 5.88356 3.02398 1.44712 0.009999 -0.000577 -0.004567 13.02530 3.02398 7.85415 -0.009999 -0.000577 0.004567 9.45443 0.00000 4.65064 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.50683 3.97395 4.68566 -0.000000 -0.000000 -0.000000 14.40203 3.97395 4.61562 -0.000000 -0.000000 -0.000000 19.61122 4.01122 2.20042 0.013714 -0.040166 -0.026646 19.08804 4.01122 6.96078 -0.013714 -0.040166 0.026646 9.19284 3.93668 7.03082 -0.013714 0.040166 0.026646 9.71602 3.93668 2.27046 0.013714 0.040166 -0.026646 21.24886 5.25278 4.72106 -0.015730 -0.008041 -0.006066 17.45041 5.25278 4.44015 0.015730 -0.008041 0.006066 7.55520 2.69511 4.51018 0.015730 0.008041 0.006066 11.35365 2.69511 4.79109 -0.015730 0.008041 -0.006066 16.98651 2.73574 9.23353 0.021494 0.022647 -0.037938 21.71276 2.73574 -0.07232 -0.021494 0.022647 0.037938 11.81755 5.21215 -0.00229 -0.021494 -0.022647 0.037938 7.09130 5.21215 9.30356 0.021494 -0.022647 -0.037938 3.94549 0.00000 2.46551 -0.026739 -0.000000 -0.020180 14.96337 0.00000 6.83577 0.026739 -0.000000 0.020180 2.15636 0.00000 5.53766 0.025523 -0.000000 0.037171 16.75249 0.00000 3.76361 -0.025523 -0.000000 -0.037171 23.34433 6.16625 1.16414 -0.013151 -0.002349 -0.016872 15.35494 6.16625 7.99707 0.013151 -0.002349 0.016872 5.45973 1.78165 8.06710 0.013151 0.002349 0.016872 13.44912 1.78165 1.23417 -0.013151 0.002349 -0.016872 20.36619 3.87663 8.53378 0.038794 -0.025425 0.017476 18.33307 3.87663 0.62743 -0.038794 -0.025425 -0.017476 8.43787 4.07127 0.69746 -0.038794 0.025425 -0.017476 10.47099 4.07127 8.60381 0.038794 0.025425 0.017476 20.86224 4.13032 3.83583 0.009195 0.046438 0.016975 17.83703 4.13032 5.32538 -0.009195 0.046438 -0.016975 7.94183 3.81758 5.39541 -0.009195 -0.046438 -0.016975 10.96703 3.81758 3.90587 0.009195 -0.046438 0.016975 20.63976 5.08352 6.05321 0.034876 0.030732 -0.007895 18.05951 5.08352 3.10800 -0.034876 0.030732 0.007895 8.16430 2.86438 3.17804 -0.034876 -0.030732 0.007895 10.74456 2.86438 6.12324 0.034876 -0.030732 -0.007895 20.81914 6.55375 4.10544 -0.033463 -0.038610 -0.011661 17.88012 6.55375 5.05577 0.033463 -0.038610 0.011661 7.98492 1.39415 5.12580 0.033463 0.038610 0.011661 10.92394 1.39415 4.17548 -0.033463 0.038610 -0.011661 20.29598 1.45651 8.76193 0.028066 -0.032937 0.047994 18.40329 1.45651 0.39927 -0.028066 -0.032937 -0.047994 8.50808 6.49138 0.46931 -0.028066 0.032937 -0.047994 10.40077 6.49138 8.83197 0.028066 0.032937 0.047994 21.18413 2.91157 1.30960 0.000393 0.007333 -0.003794 17.51513 2.91157 7.85161 -0.000393 0.007333 0.003794 7.61993 5.03633 7.92164 -0.000393 -0.007333 0.003794 11.28893 5.03633 1.37963 0.000393 -0.007333 -0.003794 22.73240 5.32555 4.85756 0.054286 -0.027787 -0.009107 15.96687 5.32555 4.30365 -0.054286 -0.027787 0.009107 6.07166 2.62234 4.37368 -0.054286 0.027787 0.009107 12.83719 2.62234 4.92760 0.054286 0.027787 -0.009107 3.39161 2.66672 0.07152 -0.042719 -0.003834 0.012144 15.51724 2.66672 9.22975 0.042719 -0.003834 -0.012144 25.41245 5.28118 9.15972 0.042719 0.003834 -0.012144 13.28682 5.28118 0.00149 -0.042719 0.003834 0.012144 0.81237 0.00000 1.90531 0.039621 -0.000000 0.040322 18.09649 0.00000 7.39596 -0.039621 -0.000000 -0.040322 9.97577 0.00000 6.61318 -0.005902 -0.000000 0.010523 8.93308 0.00000 2.68809 0.005902 -0.000000 -0.010523 3.57268 2.69601 6.00953 -0.029929 0.023229 -0.023263 15.33617 2.69601 3.29175 0.029929 0.023229 0.023263 25.23138 5.25189 3.22172 0.029929 -0.023229 0.023263 13.46789 5.25189 5.93949 -0.029929 -0.023229 -0.023263 20.34291 5.80574 1.43660 -0.029792 -0.050866 0.009404 18.35636 5.80574 7.72461 0.029792 -0.050866 -0.009404 8.46115 2.14216 7.79464 0.029792 0.050866 -0.009404 10.44770 2.14216 1.50664 -0.029792 0.050866 0.009404 19.73167 2.19871 6.17019 0.017372 0.001169 -0.054593 18.96760 2.19871 2.99102 -0.017372 0.001169 0.054593 9.07239 5.74919 3.06105 -0.017372 -0.001169 0.054593 9.83646 5.74919 6.24022 0.017372 -0.001169 -0.054593 3.61070 3.00379 3.11799 0.023858 0.006038 0.031625 15.29815 3.00379 6.18329 -0.023858 0.006038 -0.031625 25.19336 4.94411 6.11326 -0.023858 -0.006038 -0.031625 13.50591 4.94411 3.04795 0.023858 -0.006038 0.031625 12.19548 0.00000 7.94423 0.047001 -0.000000 0.021257 6.71338 0.00000 1.35705 -0.047001 -0.000000 -0.021257 1.78152 0.00000 2.09534 -0.153975 -0.000000 -0.037155 17.12733 0.00000 7.20593 0.153975 -0.000000 0.037155 0.36652 0.00000 2.76950 0.030057 -0.000000 0.016525 18.54234 0.00000 6.53178 -0.030057 -0.000000 -0.016525 10.88547 0.00000 7.02793 0.011683 -0.000000 -0.011128 8.02339 0.00000 2.27335 -0.011683 -0.000000 0.011128 9.37984 0.00000 7.38110 -0.030159 -0.000000 -0.053004 9.52901 0.00000 1.92018 0.030159 -0.000000 0.053004 4.17848 2.35949 6.73888 0.009172 0.029823 0.036478 14.73038 2.35949 2.56239 -0.009172 0.029823 -0.036478 24.62558 5.58840 2.49236 -0.009172 -0.029823 -0.036478 14.07368 5.58840 6.66885 0.009172 -0.029823 0.036478 3.02798 1.91766 5.72370 0.023906 -0.020544 0.032206 15.88087 1.91766 3.57757 -0.023906 -0.020544 -0.032206 25.77608 6.03024 3.50754 -0.023906 0.020544 -0.032206 12.92319 6.03024 5.65367 0.023906 0.020544 0.032206 21.16861 5.69219 0.91145 -0.016689 0.013589 0.032719 17.53066 5.69219 8.24975 0.016689 0.013589 -0.032719 7.63545 2.25571 8.31979 0.016689 -0.013589 -0.032719 11.27341 2.25571 0.98149 -0.016689 -0.013589 0.032719 20.64962 6.25538 2.25942 -0.008411 -0.004023 0.048720 18.04964 6.25538 6.90179 0.008411 -0.004023 -0.048720 8.15444 1.69252 6.97183 0.008411 0.004023 -0.048720 10.75442 1.69252 2.32945 -0.008411 0.004023 0.048720 20.34468 2.11727 5.41575 0.013535 0.038088 0.013164 18.35459 2.11727 3.74546 -0.013535 0.038088 -0.013164 8.45938 5.83063 3.81550 -0.013535 -0.038088 -0.013164 10.44947 5.83063 5.48578 0.013535 -0.038088 0.013164 20.13114 1.70530 6.92675 -0.040610 -0.026394 -0.015927 18.56813 1.70530 2.23446 0.040610 -0.026394 0.015927 8.67292 6.24259 2.30450 0.040610 0.026394 0.015927 10.23593 6.24259 6.99678 -0.040610 0.026394 -0.015927 3.67606 2.02194 3.02185 0.002610 -0.022672 0.015014 15.23279 2.02194 6.27942 -0.002610 -0.022672 -0.015014 25.12800 5.92595 6.20939 -0.002610 0.022672 -0.015014 13.57127 5.92595 2.95182 0.002610 0.022672 0.015014 22.55626 3.23458 2.52330 -0.015271 -0.020920 -0.005816 16.14300 3.23458 6.63791 0.015271 -0.020920 0.005816 6.24780 4.71332 6.70795 0.015271 0.020920 0.005816 12.66106 4.71332 2.59333 -0.015271 0.020920 -0.005816 13.14394 0.00000 7.64855 -0.008394 -0.000000 0.019355 5.76492 0.00000 1.65272 0.008394 -0.000000 -0.019355 12.17696 0.00000 8.92643 0.025214 -0.000000 -0.032947 6.73190 0.00000 0.37484 -0.025214 -0.000000 0.032947 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0821204524 eV energy without entropy= -689.0821204524 energy(sigma->0) = -689.08212045 d Force = 0.4782314E-02[ 0.401E-02, 0.555E-02] d Energy = 0.5177314E-02-0.395E-03 d Force =-0.6003356E+00[-0.600E+00,-0.601E+00] d Ewald =-0.3818760E+00-0.218E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005177 1 .order -0.005206 -0.006028 -0.004384 (g-gl).g = 0.224E-01 g.g = 0.224E-01 gl.gl = 0.313E-01 g(Force) = 0.215E-01 g(Stress)= 0.827E-03 ortho = 0.126E-03 gamma = 0.71772 trial = 0.26858 opt step = 0.98504 (harmonic = 0.98504) maximal distance =0.01391282 next E = -689.087997 (d E = -0.01105) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1811658E-01 (-0.1063631E+01) number of electron 560.0000007 magnetization augmentation part 35.1115929 magnetization free energy = -0.676302902549E+03 energy without entropy= -0.676302902549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2111715E-01 (-0.2467469E-01) number of electron 560.0000007 magnetization augmentation part 35.1166639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9614 0.9614 free energy = -0.676324019702E+03 energy without entropy= -0.676324019702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1347126E-02 (-0.4535785E-03) number of electron 560.0000007 magnetization augmentation part 35.1162758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 1.1103 1.6444 free energy = -0.676322672576E+03 energy without entropy= -0.676322672576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3058149E-03 (-0.2509132E-03) number of electron 560.0000007 magnetization augmentation part 35.1156801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4095 2.1312 1.0487 1.0487 free energy = -0.676322366761E+03 energy without entropy= -0.676322366761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2806275E-04 (-0.3906771E-04) number of electron 560.0000007 magnetization augmentation part 35.1155130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 2.4195 1.1203 1.1203 0.8323 free energy = -0.676322394824E+03 energy without entropy= -0.676322394824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.7554016E-05 (-0.6622688E-05) number of electron 560.0000007 magnetization augmentation part 35.1155130 magnetization free energy = -0.676322402378E+03 energy without entropy= -0.676322402378E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2346 2 -35.2346 3 -34.9538 4 -34.9538 5 -34.8066 6 -34.8066 7 -34.8066 8 -34.8066 9 -38.8327 10 -38.9977 11 -38.8116 12 -38.8116 13 -38.8393 14 -38.8393 15 -38.8393 16 -38.8393 17 -94.9694 18 -94.9694 19 -94.9694 20 -94.9694 21 -94.7259 22 -94.7259 23 -94.7259 24 -94.7259 25 -93.7316 26 -93.7316 27 -93.1881 28 -93.1881 29 -93.0340 30 -93.0340 31 -93.0340 32 -93.0340 33 -74.3115 34 -74.3115 35 -74.3115 36 -74.3115 37 -74.4857 38 -74.4857 39 -74.4857 40 -74.4857 41 -74.4594 42 -74.4594 43 -74.4594 44 -74.4594 45 -74.6360 46 -74.6360 47 -74.6360 48 -74.6360 49 -74.4899 50 -74.4899 51 -74.4899 52 -74.4899 53 -74.3823 54 -74.3823 55 -74.3823 56 -74.3823 57 -74.5525 58 -74.5525 59 -74.5525 60 -74.5525 61 -74.0406 62 -74.0406 63 -74.0406 64 -74.0406 65 -74.9546 66 -74.9546 67 -74.5933 68 -74.5933 69 -74.9003 70 -74.9003 71 -74.9003 72 -74.9003 73 -74.8102 74 -74.8102 75 -74.8102 76 -74.8102 77 -75.0855 78 -75.0854 79 -75.0855 80 -75.0854 81 -74.9554 82 -74.9554 83 -74.9554 84 -74.9554 85 -74.8663 86 -74.8663 87 -38.4494 88 -38.4494 89 -38.8085 90 -38.8085 91 -37.7573 92 -37.7573 93 -38.7009 94 -38.7009 95 -38.0624 96 -38.0624 97 -38.0624 98 -38.0624 99 -38.3572 100 -38.3573 101 -38.3572 102 -38.3573 103 -38.2745 104 -38.2745 105 -38.2745 106 -38.2745 107 -38.4339 108 -38.4339 109 -38.4339 110 -38.4339 111 -38.8436 112 -38.8437 113 -38.8436 114 -38.8437 115 -38.5328 116 -38.5328 117 -38.5328 118 -38.5328 119 -38.4675 120 -38.4674 121 -38.4675 122 -38.4674 123 -38.2870 124 -38.2871 125 -38.2870 126 -38.2871 127 -38.3755 128 -38.3755 129 -38.4837 130 -38.4837 E-fermi : -0.0110 XC(G=0): -8.6864 alpha+bet : -7.9398 Fermi energy: -0.0109872524 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9600 2.00000 2 -27.9600 2.00000 3 -27.6932 2.00000 4 -27.6931 2.00000 5 -27.5434 2.00000 6 -27.5433 2.00000 7 -27.5370 2.00000 8 -27.5369 2.00000 9 -23.4266 2.00000 10 -23.4165 2.00000 11 -23.3605 2.00000 12 -23.3565 2.00000 13 -23.1494 2.00000 14 -23.1440 2.00000 15 -23.0859 2.00000 16 -23.0814 2.00000 17 -19.8675 2.00000 18 -19.8308 2.00000 19 -19.8194 2.00000 20 -19.7846 2.00000 21 -19.7631 2.00000 22 -19.7325 2.00000 23 -19.7324 2.00000 24 -19.7307 2.00000 25 -19.6552 2.00000 26 -19.6514 2.00000 27 -19.6028 2.00000 28 -19.5939 2.00000 29 -19.5924 2.00000 30 -19.5838 2.00000 31 -19.5645 2.00000 32 -19.5642 2.00000 33 -19.5142 2.00000 34 -19.5120 2.00000 35 -19.4761 2.00000 36 -19.4691 2.00000 37 -19.2756 2.00000 38 -19.2273 2.00000 39 -19.1951 2.00000 40 -19.1828 2.00000 41 -19.1768 2.00000 42 -19.1767 2.00000 43 -19.1738 2.00000 44 -19.1518 2.00000 45 -19.1435 2.00000 46 -19.1356 2.00000 47 -19.0849 2.00000 48 -19.0672 2.00000 49 -19.0517 2.00000 50 -19.0207 2.00000 51 -18.9993 2.00000 52 -18.9698 2.00000 53 -18.9630 2.00000 54 -18.9613 2.00000 55 -18.9045 2.00000 56 -18.8991 2.00000 57 -18.8942 2.00000 58 -18.8903 2.00000 59 -18.8369 2.00000 60 -18.8186 2.00000 61 -18.7782 2.00000 62 -18.7575 2.00000 63 -13.4038 2.00000 64 -13.4021 2.00000 65 -12.8199 2.00000 66 -12.8135 2.00000 67 -12.7635 2.00000 68 -12.7599 2.00000 69 -12.6687 2.00000 70 -12.6655 2.00000 71 -11.4799 2.00000 72 -11.4798 2.00000 73 -11.4668 2.00000 74 -11.4647 2.00000 75 -11.4314 2.00000 76 -11.4314 2.00000 77 -11.2283 2.00000 78 -11.2267 2.00000 79 -11.1988 2.00000 80 -11.1945 2.00000 81 -11.1847 2.00000 82 -11.1843 2.00000 83 -11.1278 2.00000 84 -11.1180 2.00000 85 -11.0969 2.00000 86 -11.0898 2.00000 87 -11.0637 2.00000 88 -11.0607 2.00000 89 -11.0422 2.00000 90 -11.0364 2.00000 91 -11.0362 2.00000 92 -11.0326 2.00000 93 -11.0211 2.00000 94 -11.0201 2.00000 95 -9.4444 2.00000 96 -9.2725 2.00000 97 -9.2491 2.00000 98 -9.1021 2.00000 99 -9.0663 2.00000 100 -8.8616 2.00000 101 -8.8503 2.00000 102 -8.6982 2.00000 103 -7.9441 2.00000 104 -7.7920 2.00000 105 -7.7585 2.00000 106 -7.6863 2.00000 107 -7.6519 2.00000 108 -7.6484 2.00000 109 -7.6082 2.00000 110 -7.6015 2.00000 111 -7.5460 2.00000 112 -7.4989 2.00000 113 -7.4825 2.00000 114 -7.4724 2.00000 115 -7.4061 2.00000 116 -7.3775 2.00000 117 -7.3750 2.00000 118 -7.3603 2.00000 119 -7.3211 2.00000 120 -7.3116 2.00000 121 -7.3102 2.00000 122 -7.2690 2.00000 123 -7.1772 2.00000 124 -7.0579 2.00000 125 -7.0151 2.00000 126 -6.9742 2.00000 127 -6.9586 2.00000 128 -6.8654 2.00000 129 -6.7669 2.00000 130 -6.7553 2.00000 131 -6.6446 2.00000 132 -6.6433 2.00000 133 -6.6324 2.00000 134 -6.5799 2.00000 135 -6.5699 2.00000 136 -6.4689 2.00000 137 -6.3765 2.00000 138 -6.3743 2.00000 139 -6.3319 2.00000 140 -6.2326 2.00000 141 -6.2323 2.00000 142 -6.2098 2.00000 143 -6.0834 2.00000 144 -6.0757 2.00000 145 -5.9672 2.00000 146 -5.9608 2.00000 147 -5.7617 2.00000 148 -5.7233 2.00000 149 -5.3228 2.00000 150 -5.2765 2.00000 151 -5.1509 2.00000 152 -5.1282 2.00000 153 -4.9118 2.00000 154 -4.8742 2.00000 155 -4.8525 2.00000 156 -4.7951 2.00000 157 -4.7607 2.00000 158 -4.6300 2.00000 159 -4.5205 2.00000 160 -4.5145 2.00000 161 -4.5072 2.00000 162 -4.4310 2.00000 163 -4.3860 2.00000 164 -4.3283 2.00000 165 -4.3249 2.00000 166 -4.2777 2.00000 167 -4.1450 2.00000 168 -4.1314 2.00000 169 -3.7695 2.00000 170 -3.7506 2.00000 171 -3.7363 2.00000 172 -3.6556 2.00000 173 -3.6236 2.00000 174 -3.5977 2.00000 175 -3.5233 2.00000 176 -3.5036 2.00000 177 -3.4551 2.00000 178 -3.4271 2.00000 179 -3.3966 2.00000 180 -3.3350 2.00000 181 -3.2674 2.00000 182 -3.2631 2.00000 183 -3.2537 2.00000 184 -3.2351 2.00000 185 -3.1826 2.00000 186 -3.1788 2.00000 187 -3.1558 2.00000 188 -3.1255 2.00000 189 -3.1139 2.00000 190 -3.0872 2.00000 191 -3.0453 2.00000 192 -2.9880 2.00000 193 -2.9572 2.00000 194 -2.9375 2.00000 195 -2.9064 2.00000 196 -2.8478 2.00000 197 -2.8372 2.00000 198 -2.8296 2.00000 199 -2.8210 2.00000 200 -2.7657 2.00000 201 -2.7506 2.00000 202 -2.6655 2.00000 203 -2.6004 2.00000 204 -2.5991 2.00000 205 -2.5609 2.00000 206 -2.5484 2.00000 207 -2.5320 2.00000 208 -2.4947 2.00000 209 -2.4088 2.00000 210 -2.3934 2.00000 211 -2.2961 2.00000 212 -2.2591 2.00000 213 -2.2265 2.00000 214 -2.2082 2.00000 215 -2.1608 2.00000 216 -2.1475 2.00000 217 -2.1290 2.00000 218 -2.0964 2.00000 219 -2.0289 2.00000 220 -1.9990 2.00000 221 -1.9671 2.00000 222 -1.9485 2.00000 223 -1.9020 2.00000 224 -1.7913 2.00000 225 -1.7611 2.00000 226 -1.7504 2.00000 227 -1.7203 2.00000 228 -1.6899 2.00000 229 -1.5727 2.00000 230 -1.5675 2.00000 231 -1.5216 2.00000 232 -1.5085 2.00000 233 -1.4851 2.00000 234 -1.4843 2.00000 235 -1.3476 2.00000 236 -1.3316 2.00000 237 -1.2772 2.00000 238 -1.2632 2.00000 239 -1.2225 2.00000 240 -1.1952 2.00000 241 -1.1801 2.00000 242 -1.1601 2.00000 243 -1.1422 2.00000 244 -1.1365 2.00000 245 -1.1177 2.00000 246 -1.0831 2.00000 247 -1.0645 2.00000 248 -1.0350 2.00000 249 -1.0281 2.00000 250 -1.0276 2.00000 251 -1.0144 2.00000 252 -0.9767 2.00000 253 -0.9392 2.00000 254 -0.9326 2.00000 255 -0.9312 2.00000 256 -0.9163 2.00000 257 -0.8821 2.00000 258 -0.8803 2.00000 259 -0.8728 2.00000 260 -0.8720 2.00000 261 -0.8459 2.00000 262 -0.8234 2.00000 263 -0.8137 2.00000 264 -0.7978 2.00000 265 -0.7869 2.00000 266 -0.7648 2.00000 267 -0.7470 2.00000 268 -0.7227 2.00000 269 -0.7145 2.00000 270 -0.7040 2.00000 271 -0.6396 2.00000 272 -0.6310 2.00000 273 -0.6238 2.00000 274 -0.6097 2.00000 275 -0.5706 2.00000 276 -0.5606 2.00000 277 -0.5477 2.00000 278 -0.5382 2.00000 279 -0.3034 2.00000 280 -0.2970 2.00000 281 4.6883 0.00000 282 5.8234 0.00000 283 6.0400 0.00000 284 6.3564 0.00000 285 6.4725 0.00000 286 6.6304 0.00000 287 6.6915 0.00000 288 6.7264 0.00000 289 6.8621 0.00000 290 6.9567 0.00000 291 7.0666 0.00000 292 7.1165 0.00000 293 7.1443 0.00000 294 7.2498 0.00000 295 7.2859 0.00000 296 7.3584 0.00000 297 7.3602 0.00000 298 7.4921 0.00000 299 7.5443 0.00000 300 7.6543 0.00000 301 7.6723 0.00000 302 7.7048 0.00000 303 7.7405 0.00000 304 7.7752 0.00000 305 7.7968 0.00000 306 7.8698 0.00000 307 7.8873 0.00000 308 7.9107 0.00000 309 7.9416 0.00000 310 8.0157 0.00000 311 8.0580 0.00000 312 8.0889 0.00000 313 8.1182 0.00000 314 8.1330 0.00000 315 8.1410 0.00000 316 8.1664 0.00000 317 8.2029 0.00000 318 8.2075 0.00000 319 8.2212 0.00000 320 8.2644 0.00000 321 8.2715 0.00000 322 8.3284 0.00000 323 8.3495 0.00000 324 8.4263 0.00000 325 8.4446 0.00000 326 8.4622 0.00000 327 8.5023 0.00000 328 8.5483 0.00000 329 8.5799 0.00000 330 8.6528 0.00000 331 8.6617 0.00000 332 8.6902 0.00000 333 8.6961 0.00000 334 8.7284 0.00000 335 8.7328 0.00000 336 8.7729 0.00000 337 8.8244 0.00000 338 8.8330 0.00000 339 8.9128 0.00000 340 8.9166 0.00000 341 8.9332 0.00000 342 8.9914 0.00000 343 8.9964 0.00000 344 9.0069 0.00000 345 9.0402 0.00000 346 9.0650 0.00000 347 9.1277 0.00000 348 9.1517 0.00000 349 9.1604 0.00000 350 9.2026 0.00000 351 9.2335 0.00000 352 9.3112 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9600 2.00000 2 -27.9600 2.00000 3 -27.6931 2.00000 4 -27.6931 2.00000 5 -27.5433 2.00000 6 -27.5433 2.00000 7 -27.5369 2.00000 8 -27.5369 2.00000 9 -23.4258 2.00000 10 -23.4173 2.00000 11 -23.3612 2.00000 12 -23.3557 2.00000 13 -23.1499 2.00000 14 -23.1435 2.00000 15 -23.0854 2.00000 16 -23.0819 2.00000 17 -19.8672 2.00000 18 -19.8291 2.00000 19 -19.8199 2.00000 20 -19.7884 2.00000 21 -19.7577 2.00000 22 -19.7397 2.00000 23 -19.7329 2.00000 24 -19.7256 2.00000 25 -19.6554 2.00000 26 -19.6536 2.00000 27 -19.6045 2.00000 28 -19.5978 2.00000 29 -19.5915 2.00000 30 -19.5709 2.00000 31 -19.5708 2.00000 32 -19.5644 2.00000 33 -19.5133 2.00000 34 -19.5130 2.00000 35 -19.4727 2.00000 36 -19.4723 2.00000 37 -19.2737 2.00000 38 -19.2296 2.00000 39 -19.1953 2.00000 40 -19.1847 2.00000 41 -19.1803 2.00000 42 -19.1773 2.00000 43 -19.1738 2.00000 44 -19.1484 2.00000 45 -19.1454 2.00000 46 -19.1349 2.00000 47 -19.0804 2.00000 48 -19.0570 2.00000 49 -19.0563 2.00000 50 -19.0273 2.00000 51 -18.9987 2.00000 52 -18.9697 2.00000 53 -18.9639 2.00000 54 -18.9614 2.00000 55 -18.9052 2.00000 56 -18.8981 2.00000 57 -18.8949 2.00000 58 -18.8894 2.00000 59 -18.8367 2.00000 60 -18.8186 2.00000 61 -18.7784 2.00000 62 -18.7576 2.00000 63 -13.4030 2.00000 64 -13.4030 2.00000 65 -12.8172 2.00000 66 -12.8165 2.00000 67 -12.7620 2.00000 68 -12.7613 2.00000 69 -12.6671 2.00000 70 -12.6667 2.00000 71 -11.4801 2.00000 72 -11.4798 2.00000 73 -11.4662 2.00000 74 -11.4653 2.00000 75 -11.4315 2.00000 76 -11.4313 2.00000 77 -11.2276 2.00000 78 -11.2275 2.00000 79 -11.1976 2.00000 80 -11.1971 2.00000 81 -11.1844 2.00000 82 -11.1838 2.00000 83 -11.1234 2.00000 84 -11.1233 2.00000 85 -11.0929 2.00000 86 -11.0929 2.00000 87 -11.0622 2.00000 88 -11.0621 2.00000 89 -11.0403 2.00000 90 -11.0400 2.00000 91 -11.0338 2.00000 92 -11.0336 2.00000 93 -11.0206 2.00000 94 -11.0206 2.00000 95 -9.4313 2.00000 96 -9.3112 2.00000 97 -9.2287 2.00000 98 -9.1134 2.00000 99 -9.0221 2.00000 100 -8.9236 2.00000 101 -8.8022 2.00000 102 -8.7141 2.00000 103 -7.9294 2.00000 104 -7.8296 2.00000 105 -7.7583 2.00000 106 -7.6603 2.00000 107 -7.6575 2.00000 108 -7.6347 2.00000 109 -7.6088 2.00000 110 -7.6054 2.00000 111 -7.5394 2.00000 112 -7.5364 2.00000 113 -7.4482 2.00000 114 -7.4355 2.00000 115 -7.4126 2.00000 116 -7.3875 2.00000 117 -7.3800 2.00000 118 -7.3711 2.00000 119 -7.3253 2.00000 120 -7.3250 2.00000 121 -7.2923 2.00000 122 -7.2685 2.00000 123 -7.1483 2.00000 124 -7.0706 2.00000 125 -7.0098 2.00000 126 -7.0040 2.00000 127 -6.9655 2.00000 128 -6.9274 2.00000 129 -6.7269 2.00000 130 -6.7251 2.00000 131 -6.6858 2.00000 132 -6.6413 2.00000 133 -6.5984 2.00000 134 -6.5917 2.00000 135 -6.5297 2.00000 136 -6.4666 2.00000 137 -6.4163 2.00000 138 -6.3871 2.00000 139 -6.3048 2.00000 140 -6.2502 2.00000 141 -6.2206 2.00000 142 -6.2153 2.00000 143 -6.0792 2.00000 144 -6.0776 2.00000 145 -5.9688 2.00000 146 -5.9568 2.00000 147 -5.7519 2.00000 148 -5.7333 2.00000 149 -5.3080 2.00000 150 -5.2867 2.00000 151 -5.1713 2.00000 152 -5.1232 2.00000 153 -4.9026 2.00000 154 -4.8780 2.00000 155 -4.8491 2.00000 156 -4.7761 2.00000 157 -4.7224 2.00000 158 -4.6876 2.00000 159 -4.5323 2.00000 160 -4.5128 2.00000 161 -4.4498 2.00000 162 -4.4339 2.00000 163 -4.3764 2.00000 164 -4.3724 2.00000 165 -4.3100 2.00000 166 -4.3012 2.00000 167 -4.1541 2.00000 168 -4.1290 2.00000 169 -3.7796 2.00000 170 -3.7659 2.00000 171 -3.7145 2.00000 172 -3.6570 2.00000 173 -3.6230 2.00000 174 -3.5752 2.00000 175 -3.5565 2.00000 176 -3.4932 2.00000 177 -3.4740 2.00000 178 -3.4372 2.00000 179 -3.3671 2.00000 180 -3.3664 2.00000 181 -3.2694 2.00000 182 -3.2550 2.00000 183 -3.2384 2.00000 184 -3.2155 2.00000 185 -3.1757 2.00000 186 -3.1607 2.00000 187 -3.1572 2.00000 188 -3.1476 2.00000 189 -3.1133 2.00000 190 -3.0838 2.00000 191 -3.0519 2.00000 192 -2.9658 2.00000 193 -2.9579 2.00000 194 -2.9224 2.00000 195 -2.9118 2.00000 196 -2.8917 2.00000 197 -2.8712 2.00000 198 -2.8366 2.00000 199 -2.8043 2.00000 200 -2.7547 2.00000 201 -2.6920 2.00000 202 -2.6867 2.00000 203 -2.6060 2.00000 204 -2.5837 2.00000 205 -2.5618 2.00000 206 -2.5549 2.00000 207 -2.5135 2.00000 208 -2.5006 2.00000 209 -2.4214 2.00000 210 -2.3891 2.00000 211 -2.2830 2.00000 212 -2.2818 2.00000 213 -2.2088 2.00000 214 -2.1949 2.00000 215 -2.1727 2.00000 216 -2.1310 2.00000 217 -2.1245 2.00000 218 -2.0918 2.00000 219 -2.0823 2.00000 220 -2.0283 2.00000 221 -1.9520 2.00000 222 -1.9350 2.00000 223 -1.8730 2.00000 224 -1.8019 2.00000 225 -1.7596 2.00000 226 -1.7596 2.00000 227 -1.7180 2.00000 228 -1.7070 2.00000 229 -1.5655 2.00000 230 -1.5654 2.00000 231 -1.5168 2.00000 232 -1.5137 2.00000 233 -1.4908 2.00000 234 -1.4499 2.00000 235 -1.3501 2.00000 236 -1.3406 2.00000 237 -1.2869 2.00000 238 -1.2460 2.00000 239 -1.2388 2.00000 240 -1.1813 2.00000 241 -1.1781 2.00000 242 -1.1570 2.00000 243 -1.1475 2.00000 244 -1.1273 2.00000 245 -1.1131 2.00000 246 -1.0906 2.00000 247 -1.0859 2.00000 248 -1.0630 2.00000 249 -1.0122 2.00000 250 -1.0035 2.00000 251 -0.9966 2.00000 252 -0.9861 2.00000 253 -0.9716 2.00000 254 -0.9580 2.00000 255 -0.9124 2.00000 256 -0.9117 2.00000 257 -0.8975 2.00000 258 -0.8857 2.00000 259 -0.8663 2.00000 260 -0.8465 2.00000 261 -0.8416 2.00000 262 -0.8284 2.00000 263 -0.7928 2.00000 264 -0.7841 2.00000 265 -0.7781 2.00000 266 -0.7647 2.00000 267 -0.7571 2.00000 268 -0.7442 2.00000 269 -0.7124 2.00000 270 -0.7093 2.00000 271 -0.6795 2.00000 272 -0.6320 2.00000 273 -0.6308 2.00000 274 -0.6001 2.00000 275 -0.5660 2.00000 276 -0.5567 2.00000 277 -0.5481 2.00000 278 -0.5134 2.00000 279 -0.3117 2.00000 280 -0.3043 2.00000 281 5.0622 0.00000 282 5.1916 0.00000 283 6.1322 0.00000 284 6.2372 0.00000 285 6.5040 0.00000 286 6.6861 0.00000 287 6.6976 0.00000 288 6.7417 0.00000 289 6.9229 0.00000 290 7.0003 0.00000 291 7.1530 0.00000 292 7.2196 0.00000 293 7.2893 0.00000 294 7.3016 0.00000 295 7.3317 0.00000 296 7.3333 0.00000 297 7.3985 0.00000 298 7.5285 0.00000 299 7.5530 0.00000 300 7.6097 0.00000 301 7.6374 0.00000 302 7.6513 0.00000 303 7.7201 0.00000 304 7.7623 0.00000 305 7.7763 0.00000 306 7.8309 0.00000 307 7.9090 0.00000 308 7.9192 0.00000 309 7.9389 0.00000 310 7.9627 0.00000 311 7.9827 0.00000 312 8.0207 0.00000 313 8.0662 0.00000 314 8.0842 0.00000 315 8.1280 0.00000 316 8.1454 0.00000 317 8.1640 0.00000 318 8.2250 0.00000 319 8.2426 0.00000 320 8.2588 0.00000 321 8.3322 0.00000 322 8.3845 0.00000 323 8.3868 0.00000 324 8.4381 0.00000 325 8.4514 0.00000 326 8.4955 0.00000 327 8.5039 0.00000 328 8.5166 0.00000 329 8.5630 0.00000 330 8.5677 0.00000 331 8.5964 0.00000 332 8.6477 0.00000 333 8.6641 0.00000 334 8.6913 0.00000 335 8.7287 0.00000 336 8.7666 0.00000 337 8.8122 0.00000 338 8.8658 0.00000 339 8.8990 0.00000 340 8.9200 0.00000 341 8.9656 0.00000 342 8.9812 0.00000 343 8.9936 0.00000 344 9.0343 0.00000 345 9.0436 0.00000 346 9.0651 0.00000 347 9.1286 0.00000 348 9.1663 0.00000 349 9.1940 0.00000 350 9.1962 0.00000 351 9.2414 0.00000 352 9.2477 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9600 2.00000 2 -27.9600 2.00000 3 -27.6931 2.00000 4 -27.6931 2.00000 5 -27.5434 2.00000 6 -27.5433 2.00000 7 -27.5370 2.00000 8 -27.5369 2.00000 9 -23.4251 2.00000 10 -23.4180 2.00000 11 -23.3622 2.00000 12 -23.3549 2.00000 13 -23.1504 2.00000 14 -23.1430 2.00000 15 -23.0849 2.00000 16 -23.0825 2.00000 17 -19.8679 2.00000 18 -19.8306 2.00000 19 -19.8191 2.00000 20 -19.7832 2.00000 21 -19.7516 2.00000 22 -19.7404 2.00000 23 -19.7388 2.00000 24 -19.7304 2.00000 25 -19.6602 2.00000 26 -19.6508 2.00000 27 -19.6026 2.00000 28 -19.5941 2.00000 29 -19.5888 2.00000 30 -19.5812 2.00000 31 -19.5665 2.00000 32 -19.5639 2.00000 33 -19.5151 2.00000 34 -19.5115 2.00000 35 -19.4733 2.00000 36 -19.4719 2.00000 37 -19.2711 2.00000 38 -19.2316 2.00000 39 -19.1974 2.00000 40 -19.1843 2.00000 41 -19.1836 2.00000 42 -19.1830 2.00000 43 -19.1687 2.00000 44 -19.1466 2.00000 45 -19.1464 2.00000 46 -19.1346 2.00000 47 -19.0688 2.00000 48 -19.0601 2.00000 49 -19.0517 2.00000 50 -19.0367 2.00000 51 -19.0006 2.00000 52 -18.9691 2.00000 53 -18.9635 2.00000 54 -18.9613 2.00000 55 -18.9057 2.00000 56 -18.8977 2.00000 57 -18.8954 2.00000 58 -18.8887 2.00000 59 -18.8364 2.00000 60 -18.8187 2.00000 61 -18.7786 2.00000 62 -18.7576 2.00000 63 -13.4037 2.00000 64 -13.4022 2.00000 65 -12.8199 2.00000 66 -12.8138 2.00000 67 -12.7627 2.00000 68 -12.7603 2.00000 69 -12.6689 2.00000 70 -12.6650 2.00000 71 -11.4805 2.00000 72 -11.4795 2.00000 73 -11.4659 2.00000 74 -11.4655 2.00000 75 -11.4315 2.00000 76 -11.4313 2.00000 77 -11.2282 2.00000 78 -11.2268 2.00000 79 -11.1983 2.00000 80 -11.1955 2.00000 81 -11.1853 2.00000 82 -11.1842 2.00000 83 -11.1283 2.00000 84 -11.1174 2.00000 85 -11.0964 2.00000 86 -11.0910 2.00000 87 -11.0641 2.00000 88 -11.0603 2.00000 89 -11.0426 2.00000 90 -11.0360 2.00000 91 -11.0358 2.00000 92 -11.0332 2.00000 93 -11.0210 2.00000 94 -11.0203 2.00000 95 -9.4471 2.00000 96 -9.2630 2.00000 97 -9.2360 2.00000 98 -9.0867 2.00000 99 -9.0767 2.00000 100 -8.8970 2.00000 101 -8.8834 2.00000 102 -8.6505 2.00000 103 -7.9367 2.00000 104 -7.8084 2.00000 105 -7.7656 2.00000 106 -7.6949 2.00000 107 -7.6471 2.00000 108 -7.6372 2.00000 109 -7.6303 2.00000 110 -7.5921 2.00000 111 -7.5546 2.00000 112 -7.4750 2.00000 113 -7.4621 2.00000 114 -7.4336 2.00000 115 -7.4213 2.00000 116 -7.4004 2.00000 117 -7.3645 2.00000 118 -7.3640 2.00000 119 -7.3148 2.00000 120 -7.3043 2.00000 121 -7.2971 2.00000 122 -7.2950 2.00000 123 -7.1854 2.00000 124 -7.0732 2.00000 125 -7.0048 2.00000 126 -6.9797 2.00000 127 -6.9653 2.00000 128 -6.8838 2.00000 129 -6.7961 2.00000 130 -6.7656 2.00000 131 -6.6359 2.00000 132 -6.6319 2.00000 133 -6.6002 2.00000 134 -6.5672 2.00000 135 -6.5380 2.00000 136 -6.4797 2.00000 137 -6.4223 2.00000 138 -6.3848 2.00000 139 -6.3164 2.00000 140 -6.2368 2.00000 141 -6.2197 2.00000 142 -6.2101 2.00000 143 -6.0885 2.00000 144 -6.0713 2.00000 145 -5.9793 2.00000 146 -5.9433 2.00000 147 -5.7439 2.00000 148 -5.7424 2.00000 149 -5.3324 2.00000 150 -5.2405 2.00000 151 -5.1970 2.00000 152 -5.1176 2.00000 153 -4.9109 2.00000 154 -4.9036 2.00000 155 -4.7988 2.00000 156 -4.7858 2.00000 157 -4.7346 2.00000 158 -4.6489 2.00000 159 -4.5852 2.00000 160 -4.5057 2.00000 161 -4.4644 2.00000 162 -4.4029 2.00000 163 -4.3820 2.00000 164 -4.3392 2.00000 165 -4.3361 2.00000 166 -4.3142 2.00000 167 -4.1603 2.00000 168 -4.1259 2.00000 169 -3.7959 2.00000 170 -3.7414 2.00000 171 -3.7357 2.00000 172 -3.6586 2.00000 173 -3.6107 2.00000 174 -3.6006 2.00000 175 -3.5073 2.00000 176 -3.4975 2.00000 177 -3.4887 2.00000 178 -3.4160 2.00000 179 -3.3793 2.00000 180 -3.3751 2.00000 181 -3.2947 2.00000 182 -3.2560 2.00000 183 -3.2336 2.00000 184 -3.2158 2.00000 185 -3.1974 2.00000 186 -3.1493 2.00000 187 -3.1445 2.00000 188 -3.1385 2.00000 189 -3.0967 2.00000 190 -3.0830 2.00000 191 -3.0554 2.00000 192 -2.9919 2.00000 193 -2.9603 2.00000 194 -2.9345 2.00000 195 -2.8774 2.00000 196 -2.8766 2.00000 197 -2.8758 2.00000 198 -2.8317 2.00000 199 -2.7812 2.00000 200 -2.7607 2.00000 201 -2.7074 2.00000 202 -2.6616 2.00000 203 -2.5996 2.00000 204 -2.5765 2.00000 205 -2.5622 2.00000 206 -2.5610 2.00000 207 -2.5560 2.00000 208 -2.4852 2.00000 209 -2.4335 2.00000 210 -2.3828 2.00000 211 -2.3061 2.00000 212 -2.2571 2.00000 213 -2.1935 2.00000 214 -2.1928 2.00000 215 -2.1655 2.00000 216 -2.1556 2.00000 217 -2.1527 2.00000 218 -2.0934 2.00000 219 -2.0136 2.00000 220 -1.9951 2.00000 221 -1.9820 2.00000 222 -1.9460 2.00000 223 -1.9062 2.00000 224 -1.7949 2.00000 225 -1.7655 2.00000 226 -1.7560 2.00000 227 -1.7538 2.00000 228 -1.6955 2.00000 229 -1.5671 2.00000 230 -1.5528 2.00000 231 -1.5156 2.00000 232 -1.5060 2.00000 233 -1.4895 2.00000 234 -1.4451 2.00000 235 -1.3587 2.00000 236 -1.3340 2.00000 237 -1.2847 2.00000 238 -1.2452 2.00000 239 -1.2366 2.00000 240 -1.2231 2.00000 241 -1.1925 2.00000 242 -1.1654 2.00000 243 -1.1420 2.00000 244 -1.1236 2.00000 245 -1.0973 2.00000 246 -1.0935 2.00000 247 -1.0360 2.00000 248 -1.0346 2.00000 249 -1.0346 2.00000 250 -1.0235 2.00000 251 -1.0009 2.00000 252 -0.9829 2.00000 253 -0.9826 2.00000 254 -0.9316 2.00000 255 -0.9175 2.00000 256 -0.9082 2.00000 257 -0.9029 2.00000 258 -0.8910 2.00000 259 -0.8807 2.00000 260 -0.8513 2.00000 261 -0.8441 2.00000 262 -0.8411 2.00000 263 -0.8030 2.00000 264 -0.7965 2.00000 265 -0.7916 2.00000 266 -0.7409 2.00000 267 -0.7409 2.00000 268 -0.7296 2.00000 269 -0.7073 2.00000 270 -0.7010 2.00000 271 -0.6813 2.00000 272 -0.6420 2.00000 273 -0.6377 2.00000 274 -0.5971 2.00000 275 -0.5772 2.00000 276 -0.5583 2.00000 277 -0.5509 2.00000 278 -0.5054 2.00000 279 -0.3094 2.00000 280 -0.3002 2.00000 281 5.2592 0.00000 282 5.4236 0.00000 283 5.4488 0.00000 284 6.0303 0.00000 285 6.6411 0.00000 286 6.6626 0.00000 287 6.8800 0.00000 288 6.9381 0.00000 289 7.0337 0.00000 290 7.0770 0.00000 291 7.1395 0.00000 292 7.1747 0.00000 293 7.3197 0.00000 294 7.3245 0.00000 295 7.3604 0.00000 296 7.3880 0.00000 297 7.3897 0.00000 298 7.4538 0.00000 299 7.4548 0.00000 300 7.5515 0.00000 301 7.6295 0.00000 302 7.7247 0.00000 303 7.7449 0.00000 304 7.8314 0.00000 305 7.8321 0.00000 306 7.8325 0.00000 307 7.8945 0.00000 308 7.8959 0.00000 309 7.9149 0.00000 310 7.9821 0.00000 311 8.0046 0.00000 312 8.0251 0.00000 313 8.0594 0.00000 314 8.0889 0.00000 315 8.1095 0.00000 316 8.1190 0.00000 317 8.1528 0.00000 318 8.1537 0.00000 319 8.1569 0.00000 320 8.2402 0.00000 321 8.2853 0.00000 322 8.3301 0.00000 323 8.3955 0.00000 324 8.4449 0.00000 325 8.4454 0.00000 326 8.5217 0.00000 327 8.5248 0.00000 328 8.5257 0.00000 329 8.5437 0.00000 330 8.6111 0.00000 331 8.6742 0.00000 332 8.6856 0.00000 333 8.7107 0.00000 334 8.7412 0.00000 335 8.7582 0.00000 336 8.7708 0.00000 337 8.7808 0.00000 338 8.8074 0.00000 339 8.8295 0.00000 340 8.8356 0.00000 341 8.9156 0.00000 342 8.9446 0.00000 343 8.9490 0.00000 344 9.0089 0.00000 345 9.0212 0.00000 346 9.0797 0.00000 347 9.0832 0.00000 348 9.1410 0.00000 349 9.1675 0.00000 350 9.1712 0.00000 351 9.2221 0.00000 352 9.2451 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9600 2.00000 2 -27.9600 2.00000 3 -27.6932 2.00000 4 -27.6931 2.00000 5 -27.5433 2.00000 6 -27.5433 2.00000 7 -27.5370 2.00000 8 -27.5369 2.00000 9 -23.4262 2.00000 10 -23.4161 2.00000 11 -23.3602 2.00000 12 -23.3563 2.00000 13 -23.1498 2.00000 14 -23.1445 2.00000 15 -23.0861 2.00000 16 -23.0815 2.00000 17 -19.8810 2.00000 18 -19.8399 2.00000 19 -19.8176 2.00000 20 -19.7661 2.00000 21 -19.7510 2.00000 22 -19.7500 2.00000 23 -19.7287 2.00000 24 -19.7233 2.00000 25 -19.6594 2.00000 26 -19.6494 2.00000 27 -19.6221 2.00000 28 -19.5955 2.00000 29 -19.5849 2.00000 30 -19.5702 2.00000 31 -19.5655 2.00000 32 -19.5570 2.00000 33 -19.5149 2.00000 34 -19.5115 2.00000 35 -19.4761 2.00000 36 -19.4714 2.00000 37 -19.2694 2.00000 38 -19.2255 2.00000 39 -19.1949 2.00000 40 -19.1825 2.00000 41 -19.1774 2.00000 42 -19.1770 2.00000 43 -19.1742 2.00000 44 -19.1441 2.00000 45 -19.1419 2.00000 46 -19.1380 2.00000 47 -19.0817 2.00000 48 -19.0735 2.00000 49 -19.0525 2.00000 50 -19.0254 2.00000 51 -18.9956 2.00000 52 -18.9735 2.00000 53 -18.9654 2.00000 54 -18.9634 2.00000 55 -18.9052 2.00000 56 -18.9002 2.00000 57 -18.8988 2.00000 58 -18.8904 2.00000 59 -18.8357 2.00000 60 -18.8170 2.00000 61 -18.7784 2.00000 62 -18.7579 2.00000 63 -13.4054 2.00000 64 -13.4049 2.00000 65 -12.8214 2.00000 66 -12.8158 2.00000 67 -12.7546 2.00000 68 -12.7538 2.00000 69 -12.6694 2.00000 70 -12.6641 2.00000 71 -11.4810 2.00000 72 -11.4803 2.00000 73 -11.4671 2.00000 74 -11.4651 2.00000 75 -11.4359 2.00000 76 -11.4353 2.00000 77 -11.2271 2.00000 78 -11.2257 2.00000 79 -11.1994 2.00000 80 -11.1948 2.00000 81 -11.1847 2.00000 82 -11.1840 2.00000 83 -11.1294 2.00000 84 -11.1188 2.00000 85 -11.0968 2.00000 86 -11.0897 2.00000 87 -11.0638 2.00000 88 -11.0600 2.00000 89 -11.0413 2.00000 90 -11.0364 2.00000 91 -11.0360 2.00000 92 -11.0341 2.00000 93 -11.0212 2.00000 94 -11.0193 2.00000 95 -9.3913 2.00000 96 -9.1962 2.00000 97 -9.1933 2.00000 98 -9.1454 2.00000 99 -8.9993 2.00000 100 -8.9497 2.00000 101 -8.9340 2.00000 102 -8.7787 2.00000 103 -7.9103 2.00000 104 -7.8612 2.00000 105 -7.8155 2.00000 106 -7.6817 2.00000 107 -7.6812 2.00000 108 -7.6578 2.00000 109 -7.5776 2.00000 110 -7.5510 2.00000 111 -7.5469 2.00000 112 -7.5139 2.00000 113 -7.4683 2.00000 114 -7.4557 2.00000 115 -7.4371 2.00000 116 -7.4276 2.00000 117 -7.3515 2.00000 118 -7.3509 2.00000 119 -7.3508 2.00000 120 -7.3084 2.00000 121 -7.2533 2.00000 122 -7.2288 2.00000 123 -7.1644 2.00000 124 -7.0975 2.00000 125 -7.0488 2.00000 126 -6.9364 2.00000 127 -6.8882 2.00000 128 -6.8865 2.00000 129 -6.7553 2.00000 130 -6.7152 2.00000 131 -6.7093 2.00000 132 -6.6484 2.00000 133 -6.5848 2.00000 134 -6.5539 2.00000 135 -6.5379 2.00000 136 -6.4689 2.00000 137 -6.3566 2.00000 138 -6.3351 2.00000 139 -6.3188 2.00000 140 -6.2814 2.00000 141 -6.2714 2.00000 142 -6.1600 2.00000 143 -6.1449 2.00000 144 -6.1210 2.00000 145 -5.9704 2.00000 146 -5.9514 2.00000 147 -5.7544 2.00000 148 -5.7203 2.00000 149 -5.3298 2.00000 150 -5.2486 2.00000 151 -5.1345 2.00000 152 -5.1101 2.00000 153 -4.9480 2.00000 154 -4.8848 2.00000 155 -4.8165 2.00000 156 -4.7821 2.00000 157 -4.7725 2.00000 158 -4.6266 2.00000 159 -4.5494 2.00000 160 -4.5067 2.00000 161 -4.4734 2.00000 162 -4.4442 2.00000 163 -4.4145 2.00000 164 -4.3387 2.00000 165 -4.3020 2.00000 166 -4.2756 2.00000 167 -4.2356 2.00000 168 -4.2110 2.00000 169 -3.7901 2.00000 170 -3.7557 2.00000 171 -3.7553 2.00000 172 -3.6042 2.00000 173 -3.5811 2.00000 174 -3.5508 2.00000 175 -3.4504 2.00000 176 -3.4022 2.00000 177 -3.3991 2.00000 178 -3.3447 2.00000 179 -3.3361 2.00000 180 -3.3216 2.00000 181 -3.3149 2.00000 182 -3.2356 2.00000 183 -3.2176 2.00000 184 -3.2144 2.00000 185 -3.1718 2.00000 186 -3.1683 2.00000 187 -3.1587 2.00000 188 -3.1220 2.00000 189 -3.1167 2.00000 190 -3.0777 2.00000 191 -3.0755 2.00000 192 -3.0716 2.00000 193 -2.9990 2.00000 194 -2.9740 2.00000 195 -2.9399 2.00000 196 -2.9097 2.00000 197 -2.8833 2.00000 198 -2.8554 2.00000 199 -2.8193 2.00000 200 -2.7825 2.00000 201 -2.7242 2.00000 202 -2.6464 2.00000 203 -2.6285 2.00000 204 -2.6198 2.00000 205 -2.6183 2.00000 206 -2.6095 2.00000 207 -2.5517 2.00000 208 -2.5297 2.00000 209 -2.4098 2.00000 210 -2.3941 2.00000 211 -2.2765 2.00000 212 -2.2335 2.00000 213 -2.2197 2.00000 214 -2.1911 2.00000 215 -2.1632 2.00000 216 -2.1422 2.00000 217 -2.1350 2.00000 218 -2.0559 2.00000 219 -1.9949 2.00000 220 -1.9448 2.00000 221 -1.9314 2.00000 222 -1.9076 2.00000 223 -1.8921 2.00000 224 -1.8272 2.00000 225 -1.7428 2.00000 226 -1.7392 2.00000 227 -1.7296 2.00000 228 -1.7240 2.00000 229 -1.5523 2.00000 230 -1.5462 2.00000 231 -1.5171 2.00000 232 -1.5095 2.00000 233 -1.5001 2.00000 234 -1.4613 2.00000 235 -1.3724 2.00000 236 -1.3544 2.00000 237 -1.2808 2.00000 238 -1.2723 2.00000 239 -1.2389 2.00000 240 -1.1835 2.00000 241 -1.1758 2.00000 242 -1.1369 2.00000 243 -1.1287 2.00000 244 -1.1277 2.00000 245 -1.1207 2.00000 246 -1.0799 2.00000 247 -1.0650 2.00000 248 -1.0509 2.00000 249 -1.0310 2.00000 250 -1.0213 2.00000 251 -0.9806 2.00000 252 -0.9782 2.00000 253 -0.9379 2.00000 254 -0.9305 2.00000 255 -0.9290 2.00000 256 -0.9075 2.00000 257 -0.9020 2.00000 258 -0.8908 2.00000 259 -0.8894 2.00000 260 -0.8727 2.00000 261 -0.8571 2.00000 262 -0.8523 2.00000 263 -0.8226 2.00000 264 -0.8174 2.00000 265 -0.8146 2.00000 266 -0.7640 2.00000 267 -0.7469 2.00000 268 -0.7320 2.00000 269 -0.7147 2.00000 270 -0.7034 2.00000 271 -0.6787 2.00000 272 -0.6461 2.00000 273 -0.6293 2.00000 274 -0.6213 2.00000 275 -0.5893 2.00000 276 -0.5622 2.00000 277 -0.5596 2.00000 278 -0.5347 2.00000 279 -0.3081 2.00000 280 -0.2872 2.00000 281 5.2992 0.00000 282 5.4615 0.00000 283 6.2652 0.00000 284 6.2746 0.00000 285 6.3786 0.00000 286 6.4814 0.00000 287 6.6881 0.00000 288 6.8221 0.00000 289 6.8291 0.00000 290 6.8803 0.00000 291 7.0248 0.00000 292 7.0895 0.00000 293 7.1071 0.00000 294 7.1839 0.00000 295 7.2824 0.00000 296 7.2836 0.00000 297 7.3146 0.00000 298 7.3823 0.00000 299 7.3895 0.00000 300 7.6158 0.00000 301 7.6215 0.00000 302 7.6259 0.00000 303 7.7567 0.00000 304 7.7596 0.00000 305 7.7747 0.00000 306 7.8343 0.00000 307 7.8802 0.00000 308 7.9519 0.00000 309 8.0078 0.00000 310 8.0471 0.00000 311 8.0502 0.00000 312 8.0532 0.00000 313 8.0902 0.00000 314 8.1101 0.00000 315 8.1225 0.00000 316 8.2230 0.00000 317 8.2357 0.00000 318 8.2704 0.00000 319 8.2762 0.00000 320 8.2923 0.00000 321 8.3729 0.00000 322 8.4081 0.00000 323 8.4303 0.00000 324 8.4535 0.00000 325 8.4765 0.00000 326 8.4989 0.00000 327 8.5129 0.00000 328 8.5983 0.00000 329 8.6052 0.00000 330 8.6198 0.00000 331 8.6533 0.00000 332 8.7380 0.00000 333 8.7704 0.00000 334 8.7841 0.00000 335 8.8068 0.00000 336 8.8212 0.00000 337 8.8641 0.00000 338 8.8856 0.00000 339 8.8884 0.00000 340 8.8996 0.00000 341 8.9263 0.00000 342 8.9462 0.00000 343 8.9721 0.00000 344 8.9942 0.00000 345 9.0875 0.00000 346 9.1048 0.00000 347 9.1200 0.00000 348 9.1242 0.00000 349 9.1324 0.00000 350 9.1415 0.00000 351 9.2357 0.00000 352 9.2456 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9600 2.00000 2 -27.9600 2.00000 3 -27.6931 2.00000 4 -27.6931 2.00000 5 -27.5433 2.00000 6 -27.5433 2.00000 7 -27.5369 2.00000 8 -27.5369 2.00000 9 -23.4255 2.00000 10 -23.4169 2.00000 11 -23.3611 2.00000 12 -23.3555 2.00000 13 -23.1503 2.00000 14 -23.1440 2.00000 15 -23.0856 2.00000 16 -23.0821 2.00000 17 -19.8803 2.00000 18 -19.8410 2.00000 19 -19.8177 2.00000 20 -19.7682 2.00000 21 -19.7467 2.00000 22 -19.7462 2.00000 23 -19.7302 2.00000 24 -19.7279 2.00000 25 -19.6560 2.00000 26 -19.6525 2.00000 27 -19.6284 2.00000 28 -19.5852 2.00000 29 -19.5815 2.00000 30 -19.5787 2.00000 31 -19.5664 2.00000 32 -19.5566 2.00000 33 -19.5134 2.00000 34 -19.5134 2.00000 35 -19.4740 2.00000 36 -19.4732 2.00000 37 -19.2670 2.00000 38 -19.2283 2.00000 39 -19.1960 2.00000 40 -19.1835 2.00000 41 -19.1801 2.00000 42 -19.1770 2.00000 43 -19.1738 2.00000 44 -19.1438 2.00000 45 -19.1428 2.00000 46 -19.1375 2.00000 47 -19.0780 2.00000 48 -19.0614 2.00000 49 -19.0566 2.00000 50 -19.0336 2.00000 51 -18.9966 2.00000 52 -18.9740 2.00000 53 -18.9652 2.00000 54 -18.9620 2.00000 55 -18.9060 2.00000 56 -18.9010 2.00000 57 -18.8981 2.00000 58 -18.8896 2.00000 59 -18.8355 2.00000 60 -18.8172 2.00000 61 -18.7785 2.00000 62 -18.7581 2.00000 63 -13.4053 2.00000 64 -13.4050 2.00000 65 -12.8188 2.00000 66 -12.8187 2.00000 67 -12.7545 2.00000 68 -12.7538 2.00000 69 -12.6666 2.00000 70 -12.6665 2.00000 71 -11.4810 2.00000 72 -11.4806 2.00000 73 -11.4665 2.00000 74 -11.4657 2.00000 75 -11.4357 2.00000 76 -11.4355 2.00000 77 -11.2265 2.00000 78 -11.2264 2.00000 79 -11.1980 2.00000 80 -11.1974 2.00000 81 -11.1843 2.00000 82 -11.1837 2.00000 83 -11.1246 2.00000 84 -11.1244 2.00000 85 -11.0928 2.00000 86 -11.0928 2.00000 87 -11.0619 2.00000 88 -11.0618 2.00000 89 -11.0396 2.00000 90 -11.0394 2.00000 91 -11.0345 2.00000 92 -11.0345 2.00000 93 -11.0202 2.00000 94 -11.0201 2.00000 95 -9.3926 2.00000 96 -9.1957 2.00000 97 -9.1891 2.00000 98 -9.1384 2.00000 99 -9.0033 2.00000 100 -8.9581 2.00000 101 -8.9357 2.00000 102 -8.7751 2.00000 103 -7.9101 2.00000 104 -7.8633 2.00000 105 -7.8109 2.00000 106 -7.6908 2.00000 107 -7.6854 2.00000 108 -7.6219 2.00000 109 -7.5864 2.00000 110 -7.5849 2.00000 111 -7.5469 2.00000 112 -7.5403 2.00000 113 -7.4551 2.00000 114 -7.4485 2.00000 115 -7.4161 2.00000 116 -7.3885 2.00000 117 -7.3812 2.00000 118 -7.3683 2.00000 119 -7.3265 2.00000 120 -7.3044 2.00000 121 -7.2503 2.00000 122 -7.2400 2.00000 123 -7.1681 2.00000 124 -7.0976 2.00000 125 -7.0556 2.00000 126 -6.9309 2.00000 127 -6.8960 2.00000 128 -6.8754 2.00000 129 -6.7456 2.00000 130 -6.7383 2.00000 131 -6.7065 2.00000 132 -6.6629 2.00000 133 -6.5741 2.00000 134 -6.5612 2.00000 135 -6.5340 2.00000 136 -6.4866 2.00000 137 -6.3441 2.00000 138 -6.3261 2.00000 139 -6.2926 2.00000 140 -6.2876 2.00000 141 -6.2770 2.00000 142 -6.1614 2.00000 143 -6.1431 2.00000 144 -6.1335 2.00000 145 -5.9639 2.00000 146 -5.9573 2.00000 147 -5.7432 2.00000 148 -5.7311 2.00000 149 -5.3033 2.00000 150 -5.2615 2.00000 151 -5.1358 2.00000 152 -5.1312 2.00000 153 -4.9146 2.00000 154 -4.9035 2.00000 155 -4.8445 2.00000 156 -4.7811 2.00000 157 -4.7072 2.00000 158 -4.6888 2.00000 159 -4.5127 2.00000 160 -4.4884 2.00000 161 -4.4813 2.00000 162 -4.4579 2.00000 163 -4.3945 2.00000 164 -4.3816 2.00000 165 -4.3074 2.00000 166 -4.2803 2.00000 167 -4.2338 2.00000 168 -4.2106 2.00000 169 -3.8042 2.00000 170 -3.7567 2.00000 171 -3.7382 2.00000 172 -3.5825 2.00000 173 -3.5823 2.00000 174 -3.5698 2.00000 175 -3.4619 2.00000 176 -3.3926 2.00000 177 -3.3760 2.00000 178 -3.3488 2.00000 179 -3.3347 2.00000 180 -3.3309 2.00000 181 -3.3215 2.00000 182 -3.2317 2.00000 183 -3.2241 2.00000 184 -3.2073 2.00000 185 -3.1847 2.00000 186 -3.1708 2.00000 187 -3.1631 2.00000 188 -3.1114 2.00000 189 -3.1075 2.00000 190 -3.0829 2.00000 191 -3.0755 2.00000 192 -3.0488 2.00000 193 -3.0127 2.00000 194 -2.9524 2.00000 195 -2.9302 2.00000 196 -2.9182 2.00000 197 -2.8839 2.00000 198 -2.8341 2.00000 199 -2.8020 2.00000 200 -2.7823 2.00000 201 -2.7237 2.00000 202 -2.7204 2.00000 203 -2.6404 2.00000 204 -2.6272 2.00000 205 -2.6006 2.00000 206 -2.5760 2.00000 207 -2.5577 2.00000 208 -2.5548 2.00000 209 -2.4024 2.00000 210 -2.3725 2.00000 211 -2.2616 2.00000 212 -2.2520 2.00000 213 -2.1928 2.00000 214 -2.1892 2.00000 215 -2.1786 2.00000 216 -2.1550 2.00000 217 -2.1352 2.00000 218 -2.0576 2.00000 219 -2.0066 2.00000 220 -1.9465 2.00000 221 -1.9416 2.00000 222 -1.9008 2.00000 223 -1.8858 2.00000 224 -1.8250 2.00000 225 -1.7491 2.00000 226 -1.7412 2.00000 227 -1.7379 2.00000 228 -1.7334 2.00000 229 -1.5504 2.00000 230 -1.5418 2.00000 231 -1.5219 2.00000 232 -1.5076 2.00000 233 -1.4688 2.00000 234 -1.4669 2.00000 235 -1.3782 2.00000 236 -1.3491 2.00000 237 -1.2868 2.00000 238 -1.2788 2.00000 239 -1.2364 2.00000 240 -1.1878 2.00000 241 -1.1603 2.00000 242 -1.1497 2.00000 243 -1.1355 2.00000 244 -1.1293 2.00000 245 -1.1047 2.00000 246 -1.1031 2.00000 247 -1.0650 2.00000 248 -1.0306 2.00000 249 -1.0203 2.00000 250 -1.0132 2.00000 251 -0.9879 2.00000 252 -0.9859 2.00000 253 -0.9580 2.00000 254 -0.9538 2.00000 255 -0.9473 2.00000 256 -0.9136 2.00000 257 -0.8853 2.00000 258 -0.8755 2.00000 259 -0.8675 2.00000 260 -0.8666 2.00000 261 -0.8447 2.00000 262 -0.8394 2.00000 263 -0.8091 2.00000 264 -0.8074 2.00000 265 -0.7894 2.00000 266 -0.7857 2.00000 267 -0.7647 2.00000 268 -0.7596 2.00000 269 -0.7143 2.00000 270 -0.6938 2.00000 271 -0.6729 2.00000 272 -0.6681 2.00000 273 -0.6273 2.00000 274 -0.6243 2.00000 275 -0.6116 2.00000 276 -0.5623 2.00000 277 -0.5557 2.00000 278 -0.5064 2.00000 279 -0.3076 2.00000 280 -0.3016 2.00000 281 5.4694 0.00000 282 5.6967 0.00000 283 5.8440 0.00000 284 5.9175 0.00000 285 6.4356 0.00000 286 6.5031 0.00000 287 6.6440 0.00000 288 6.8156 0.00000 289 6.8252 0.00000 290 6.9284 0.00000 291 7.0838 0.00000 292 7.1054 0.00000 293 7.2276 0.00000 294 7.2637 0.00000 295 7.3054 0.00000 296 7.3469 0.00000 297 7.3828 0.00000 298 7.4766 0.00000 299 7.5297 0.00000 300 7.5664 0.00000 301 7.6006 0.00000 302 7.6181 0.00000 303 7.6449 0.00000 304 7.7760 0.00000 305 7.8134 0.00000 306 7.8783 0.00000 307 7.9199 0.00000 308 7.9324 0.00000 309 7.9410 0.00000 310 7.9801 0.00000 311 8.0540 0.00000 312 8.0772 0.00000 313 8.0860 0.00000 314 8.0981 0.00000 315 8.1606 0.00000 316 8.1878 0.00000 317 8.2145 0.00000 318 8.2332 0.00000 319 8.2521 0.00000 320 8.2531 0.00000 321 8.3854 0.00000 322 8.3996 0.00000 323 8.4121 0.00000 324 8.4474 0.00000 325 8.4798 0.00000 326 8.4926 0.00000 327 8.5215 0.00000 328 8.5606 0.00000 329 8.5782 0.00000 330 8.5815 0.00000 331 8.6419 0.00000 332 8.6706 0.00000 333 8.6921 0.00000 334 8.7500 0.00000 335 8.7660 0.00000 336 8.8124 0.00000 337 8.8254 0.00000 338 8.8408 0.00000 339 8.8910 0.00000 340 8.9144 0.00000 341 8.9360 0.00000 342 9.0096 0.00000 343 9.0765 0.00000 344 9.0787 0.00000 345 9.0961 0.00000 346 9.1045 0.00000 347 9.1516 0.00000 348 9.1744 0.00000 349 9.1778 0.00000 350 9.2079 0.00000 351 9.2258 0.00000 352 9.2615 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9600 2.00000 2 -27.9600 2.00000 3 -27.6931 2.00000 4 -27.6931 2.00000 5 -27.5433 2.00000 6 -27.5433 2.00000 7 -27.5370 2.00000 8 -27.5369 2.00000 9 -23.4247 2.00000 10 -23.4177 2.00000 11 -23.3620 2.00000 12 -23.3547 2.00000 13 -23.1509 2.00000 14 -23.1435 2.00000 15 -23.0851 2.00000 16 -23.0827 2.00000 17 -19.8804 2.00000 18 -19.8409 2.00000 19 -19.8190 2.00000 20 -19.7595 2.00000 21 -19.7504 2.00000 22 -19.7406 2.00000 23 -19.7377 2.00000 24 -19.7320 2.00000 25 -19.6579 2.00000 26 -19.6534 2.00000 27 -19.6174 2.00000 28 -19.5932 2.00000 29 -19.5851 2.00000 30 -19.5736 2.00000 31 -19.5671 2.00000 32 -19.5561 2.00000 33 -19.5149 2.00000 34 -19.5120 2.00000 35 -19.4748 2.00000 36 -19.4722 2.00000 37 -19.2644 2.00000 38 -19.2299 2.00000 39 -19.1980 2.00000 40 -19.1839 2.00000 41 -19.1831 2.00000 42 -19.1818 2.00000 43 -19.1688 2.00000 44 -19.1438 2.00000 45 -19.1432 2.00000 46 -19.1374 2.00000 47 -19.0668 2.00000 48 -19.0591 2.00000 49 -19.0586 2.00000 50 -19.0386 2.00000 51 -18.9977 2.00000 52 -18.9744 2.00000 53 -18.9661 2.00000 54 -18.9620 2.00000 55 -18.9066 2.00000 56 -18.9026 2.00000 57 -18.8967 2.00000 58 -18.8889 2.00000 59 -18.8351 2.00000 60 -18.8175 2.00000 61 -18.7786 2.00000 62 -18.7581 2.00000 63 -13.4057 2.00000 64 -13.4047 2.00000 65 -12.8211 2.00000 66 -12.8162 2.00000 67 -12.7554 2.00000 68 -12.7528 2.00000 69 -12.6693 2.00000 70 -12.6639 2.00000 71 -11.4809 2.00000 72 -11.4808 2.00000 73 -11.4678 2.00000 74 -11.4643 2.00000 75 -11.4357 2.00000 76 -11.4355 2.00000 77 -11.2271 2.00000 78 -11.2257 2.00000 79 -11.1989 2.00000 80 -11.1958 2.00000 81 -11.1849 2.00000 82 -11.1842 2.00000 83 -11.1299 2.00000 84 -11.1181 2.00000 85 -11.0963 2.00000 86 -11.0908 2.00000 87 -11.0643 2.00000 88 -11.0595 2.00000 89 -11.0414 2.00000 90 -11.0362 2.00000 91 -11.0358 2.00000 92 -11.0345 2.00000 93 -11.0212 2.00000 94 -11.0192 2.00000 95 -9.3936 2.00000 96 -9.1913 2.00000 97 -9.1883 2.00000 98 -9.1305 2.00000 99 -9.0116 2.00000 100 -8.9592 2.00000 101 -8.9417 2.00000 102 -8.7713 2.00000 103 -7.9116 2.00000 104 -7.8641 2.00000 105 -7.8085 2.00000 106 -7.6956 2.00000 107 -7.6758 2.00000 108 -7.6184 2.00000 109 -7.6113 2.00000 110 -7.5919 2.00000 111 -7.5471 2.00000 112 -7.5059 2.00000 113 -7.4533 2.00000 114 -7.4420 2.00000 115 -7.4363 2.00000 116 -7.4174 2.00000 117 -7.3534 2.00000 118 -7.3469 2.00000 119 -7.3263 2.00000 120 -7.2956 2.00000 121 -7.2667 2.00000 122 -7.2550 2.00000 123 -7.1624 2.00000 124 -7.1118 2.00000 125 -7.0457 2.00000 126 -6.9260 2.00000 127 -6.8751 2.00000 128 -6.8688 2.00000 129 -6.7654 2.00000 130 -6.7590 2.00000 131 -6.7004 2.00000 132 -6.6307 2.00000 133 -6.6134 2.00000 134 -6.5966 2.00000 135 -6.5181 2.00000 136 -6.4714 2.00000 137 -6.3245 2.00000 138 -6.3092 2.00000 139 -6.2978 2.00000 140 -6.2947 2.00000 141 -6.2786 2.00000 142 -6.1649 2.00000 143 -6.1599 2.00000 144 -6.1197 2.00000 145 -5.9782 2.00000 146 -5.9399 2.00000 147 -5.7438 2.00000 148 -5.7357 2.00000 149 -5.3147 2.00000 150 -5.2057 2.00000 151 -5.1759 2.00000 152 -5.1276 2.00000 153 -4.9214 2.00000 154 -4.9019 2.00000 155 -4.8557 2.00000 156 -4.7677 2.00000 157 -4.7589 2.00000 158 -4.6253 2.00000 159 -4.5149 2.00000 160 -4.4813 2.00000 161 -4.4734 2.00000 162 -4.4692 2.00000 163 -4.4233 2.00000 164 -4.3805 2.00000 165 -4.3048 2.00000 166 -4.2880 2.00000 167 -4.2228 2.00000 168 -4.2225 2.00000 169 -3.7964 2.00000 170 -3.7567 2.00000 171 -3.7553 2.00000 172 -3.6021 2.00000 173 -3.5765 2.00000 174 -3.5382 2.00000 175 -3.4470 2.00000 176 -3.3734 2.00000 177 -3.3687 2.00000 178 -3.3607 2.00000 179 -3.3546 2.00000 180 -3.3204 2.00000 181 -3.3031 2.00000 182 -3.2669 2.00000 183 -3.2399 2.00000 184 -3.1863 2.00000 185 -3.1763 2.00000 186 -3.1653 2.00000 187 -3.1565 2.00000 188 -3.1293 2.00000 189 -3.0909 2.00000 190 -3.0780 2.00000 191 -3.0692 2.00000 192 -3.0525 2.00000 193 -3.0012 2.00000 194 -2.9682 2.00000 195 -2.9462 2.00000 196 -2.9327 2.00000 197 -2.8937 2.00000 198 -2.8200 2.00000 199 -2.8103 2.00000 200 -2.7706 2.00000 201 -2.7212 2.00000 202 -2.7068 2.00000 203 -2.6383 2.00000 204 -2.6308 2.00000 205 -2.6026 2.00000 206 -2.5624 2.00000 207 -2.5555 2.00000 208 -2.5479 2.00000 209 -2.4390 2.00000 210 -2.3565 2.00000 211 -2.2686 2.00000 212 -2.2312 2.00000 213 -2.2040 2.00000 214 -2.1901 2.00000 215 -2.1619 2.00000 216 -2.1555 2.00000 217 -2.1501 2.00000 218 -2.0514 2.00000 219 -2.0187 2.00000 220 -1.9540 2.00000 221 -1.9313 2.00000 222 -1.9035 2.00000 223 -1.8963 2.00000 224 -1.8236 2.00000 225 -1.7707 2.00000 226 -1.7417 2.00000 227 -1.7411 2.00000 228 -1.7291 2.00000 229 -1.5434 2.00000 230 -1.5424 2.00000 231 -1.5248 2.00000 232 -1.5045 2.00000 233 -1.4672 2.00000 234 -1.4518 2.00000 235 -1.3652 2.00000 236 -1.3450 2.00000 237 -1.2814 2.00000 238 -1.2762 2.00000 239 -1.2264 2.00000 240 -1.2257 2.00000 241 -1.1886 2.00000 242 -1.1712 2.00000 243 -1.1346 2.00000 244 -1.1327 2.00000 245 -1.1134 2.00000 246 -1.1128 2.00000 247 -1.0347 2.00000 248 -1.0326 2.00000 249 -1.0274 2.00000 250 -1.0161 2.00000 251 -0.9985 2.00000 252 -0.9471 2.00000 253 -0.9411 2.00000 254 -0.9247 2.00000 255 -0.9144 2.00000 256 -0.9126 2.00000 257 -0.9015 2.00000 258 -0.8967 2.00000 259 -0.8872 2.00000 260 -0.8539 2.00000 261 -0.8502 2.00000 262 -0.8351 2.00000 263 -0.8255 2.00000 264 -0.7980 2.00000 265 -0.7913 2.00000 266 -0.7887 2.00000 267 -0.7631 2.00000 268 -0.7354 2.00000 269 -0.7226 2.00000 270 -0.7067 2.00000 271 -0.6694 2.00000 272 -0.6508 2.00000 273 -0.6402 2.00000 274 -0.6305 2.00000 275 -0.6193 2.00000 276 -0.5895 2.00000 277 -0.5435 2.00000 278 -0.4993 2.00000 279 -0.3059 2.00000 280 -0.2973 2.00000 281 5.5653 0.00000 282 5.7109 0.00000 283 5.9873 0.00000 284 6.0503 0.00000 285 6.1031 0.00000 286 6.2137 0.00000 287 6.4628 0.00000 288 6.6922 0.00000 289 7.0003 0.00000 290 7.0306 0.00000 291 7.1818 0.00000 292 7.1902 0.00000 293 7.2306 0.00000 294 7.3606 0.00000 295 7.3851 0.00000 296 7.3990 0.00000 297 7.4007 0.00000 298 7.4251 0.00000 299 7.4714 0.00000 300 7.5845 0.00000 301 7.6101 0.00000 302 7.6815 0.00000 303 7.7807 0.00000 304 7.7812 0.00000 305 7.8143 0.00000 306 7.8452 0.00000 307 7.8578 0.00000 308 7.9076 0.00000 309 7.9692 0.00000 310 8.0052 0.00000 311 8.0149 0.00000 312 8.0903 0.00000 313 8.1309 0.00000 314 8.1387 0.00000 315 8.1487 0.00000 316 8.1592 0.00000 317 8.2073 0.00000 318 8.2445 0.00000 319 8.2599 0.00000 320 8.2919 0.00000 321 8.3157 0.00000 322 8.3605 0.00000 323 8.3839 0.00000 324 8.4212 0.00000 325 8.4424 0.00000 326 8.4486 0.00000 327 8.4857 0.00000 328 8.5243 0.00000 329 8.5698 0.00000 330 8.5785 0.00000 331 8.5973 0.00000 332 8.6498 0.00000 333 8.6952 0.00000 334 8.7640 0.00000 335 8.7932 0.00000 336 8.7998 0.00000 337 8.8228 0.00000 338 8.8583 0.00000 339 8.8799 0.00000 340 8.8906 0.00000 341 8.9453 0.00000 342 8.9541 0.00000 343 8.9815 0.00000 344 9.0763 0.00000 345 9.0800 0.00000 346 9.1555 0.00000 347 9.1661 0.00000 348 9.2199 0.00000 349 9.2434 0.00000 350 9.2693 0.00000 351 9.3071 0.00000 352 9.3157 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.158 0.000 -0.001 -0.002 0.000 -0.001 -0.001 0.158 -2.165 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.718 -0.000 -0.000 -16.473 -0.000 -0.000 -0.001 -0.001 -0.000 -16.721 0.002 -0.000 -16.476 0.002 -0.002 -0.002 -0.000 0.002 -16.721 -0.000 0.002 -16.475 0.000 0.000 -16.473 -0.000 -0.000 -16.224 -0.000 -0.000 -0.001 -0.001 -0.000 -16.476 0.002 -0.000 -16.226 0.002 -0.001 -0.002 -0.000 0.002 -16.475 -0.000 0.002 -16.226 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.030 0.000 0.012 0.031 0.000 0.000 0.001 -0.001 0.001 -0.006 0.225 0.000 0.063 0.029 0.000 -0.056 -0.012 0.000 0.000 0.001 0.000 -0.001 0.000 0.000 3.451 0.000 0.000 -1.419 0.000 0.000 0.037 0.005 0.000 0.000 0.000 -0.011 0.063 0.000 3.264 0.039 0.000 -1.269 -0.024 0.000 0.000 0.029 -0.014 -0.004 -0.030 0.029 0.000 0.039 3.283 0.000 -0.024 -1.279 0.000 0.000 -0.022 -0.011 -0.006 0.000 0.000 -1.419 0.000 0.000 1.398 0.000 0.000 -0.029 -0.004 0.000 0.000 0.000 0.012 -0.056 0.000 -1.269 -0.024 0.000 1.284 0.009 0.000 0.000 -0.024 0.015 0.004 0.031 -0.012 0.000 -0.024 -1.279 0.000 0.009 1.286 0.000 0.000 0.018 0.010 0.008 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.004 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.029 -0.022 0.000 -0.024 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.011 0.000 0.015 0.010 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.004 -0.006 0.000 0.004 0.008 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3005104 Edisp (eV): -12.76554 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.69730 1163.69730 1163.69730 Ewald -5534.01717 -8400.24428 -7206.65414 -0.00000 -0.00000 391.86240 Hartree 5745.81809 3846.96125 4361.56575 -0.00002 0.00001 255.71406 E(xc) -2509.92853 -2514.42687 -2510.66904 0.00014 0.00003 1.30541 Local -8510.63467 -3956.46641 -5437.62286 0.00182 -0.00002 -621.55357 n-local -688.96383 -697.65569 -687.75939 -0.01459 0.00002 -2.05021 augment 157.54816 170.90680 155.39269 -0.00193 -0.00005 -0.70614 Kinetic 10190.41593 10402.58000 10176.43047 0.06287 0.00168 -24.62663 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.88956 -15.07373 -13.75680 -0.00000 0.00000 0.40271 ------------------------------------------------------------------------------------- Total 0.04573 0.27837 0.62398 0.00000 0.00000 0.34803 in kB 0.04938 0.30058 0.67375 0.00000 0.00000 0.37579 external pressure = 0.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1483.83 direct lattice vectors reciprocal lattice vectors 19.786435896 0.000000000 -0.130720878 0.050570721 -0.062878623 0.004699567 9.893217948 7.951828037 -0.065360439 0.000000000 0.125757247 0.000000000 -0.876952237 0.000000000 9.436637800 0.000700530 0.000000000 0.106035047 length of vectors 19.786867701 12.692974533 9.477298043 0.080828244 0.125757247 0.106037361 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.752E-06 0.485E+02 0.127E+03 0.182E-11 -.488E+02 0.709E+00 0.000E+00 0.330E+00 -.755E-02 -.176E-05 -.190E-02 0.128E+03 -.752E-06 -.485E+02 -.127E+03 -.145E-11 0.488E+02 -.709E+00 0.000E+00 -.330E+00 0.755E-02 0.176E-05 0.190E-02 -.134E+03 0.653E-05 0.615E+02 0.133E+03 -.232E-11 -.614E+02 0.347E+00 0.000E+00 -.983E-01 -.440E-02 0.122E-05 0.679E-02 0.134E+03 -.653E-05 -.615E+02 -.133E+03 0.422E-11 0.614E+02 -.347E+00 0.000E+00 0.983E-01 0.440E-02 -.122E-05 -.679E-02 -.369E+02 -.758E+02 -.640E+02 0.365E+02 0.752E+02 0.645E+02 0.382E+00 0.599E+00 -.401E+00 -.861E-02 0.671E-02 -.469E-02 0.369E+02 -.758E+02 0.640E+02 -.365E+02 0.752E+02 -.645E+02 -.382E+00 0.599E+00 0.401E+00 0.861E-02 0.671E-02 0.469E-02 0.369E+02 0.758E+02 0.640E+02 -.365E+02 -.752E+02 -.645E+02 -.382E+00 -.599E+00 0.401E+00 0.861E-02 -.671E-02 0.469E-02 -.369E+02 0.758E+02 -.640E+02 0.365E+02 -.752E+02 0.645E+02 0.382E+00 -.599E+00 -.401E+00 -.861E-02 -.671E-02 -.469E-02 -.668E-12 -.941E-14 -.220E-11 0.296E-12 -.158E-12 -.259E-12 -.237E-29 0.000E+00 0.000E+00 -.115E-11 -.382E-12 0.143E-11 0.455E-13 0.715E-13 0.233E-13 0.412E-12 0.165E-12 0.324E-14 0.379E-28 0.000E+00 0.000E+00 -.627E-12 -.817E-13 -.102E-11 -.769E-13 -.175E-13 -.407E-13 -.642E-12 -.177E-12 -.203E-12 0.107E-27 0.000E+00 0.505E-28 0.490E-12 0.391E-13 0.105E-11 -.497E-12 -.425E-12 0.185E-11 -.165E-12 0.417E-12 0.553E-12 -.252E-28 0.000E+00 0.000E+00 0.140E-11 -.970E-13 0.140E-11 -.175E+01 0.845E-01 0.126E+01 0.161E+01 -.122E-02 -.144E+01 0.155E+00 -.105E+00 0.186E+00 -.742E-03 0.291E-03 0.205E-03 0.175E+01 0.845E-01 -.126E+01 -.161E+01 -.122E-02 0.144E+01 -.155E+00 -.105E+00 -.186E+00 0.743E-03 0.291E-03 -.205E-03 0.175E+01 -.845E-01 -.126E+01 -.161E+01 0.122E-02 0.144E+01 -.155E+00 0.105E+00 -.186E+00 0.742E-03 -.291E-03 -.205E-03 -.175E+01 -.845E-01 0.126E+01 0.161E+01 0.122E-02 -.144E+01 0.155E+00 0.105E+00 0.186E+00 -.743E-03 -.291E-03 0.205E-03 -.532E+02 0.255E+01 -.361E+01 0.520E+02 -.415E+01 0.410E+01 0.129E+01 0.156E+01 -.516E+00 -.900E-02 0.141E-02 0.415E-02 0.532E+02 0.255E+01 0.361E+01 -.520E+02 -.415E+01 -.410E+01 -.129E+01 0.156E+01 0.516E+00 0.900E-02 0.141E-02 -.415E-02 0.532E+02 -.255E+01 0.361E+01 -.520E+02 0.415E+01 -.410E+01 -.129E+01 -.156E+01 0.516E+00 0.900E-02 -.141E-02 -.415E-02 -.532E+02 -.255E+01 -.361E+01 0.520E+02 0.415E+01 0.410E+01 0.129E+01 -.156E+01 -.516E+00 -.900E-02 -.141E-02 0.415E-02 0.529E+02 0.281E+01 0.103E+02 -.556E+02 -.124E+01 -.106E+02 0.250E+01 -.156E+01 0.289E+00 0.345E-02 0.100E-02 0.885E-03 -.529E+02 0.281E+01 -.103E+02 0.556E+02 -.124E+01 0.106E+02 -.250E+01 -.156E+01 -.289E+00 -.345E-02 0.100E-02 -.885E-03 -.529E+02 -.281E+01 -.103E+02 0.556E+02 0.124E+01 0.106E+02 -.250E+01 0.156E+01 -.289E+00 -.345E-02 -.100E-02 -.885E-03 0.529E+02 -.281E+01 0.103E+02 -.556E+02 0.124E+01 -.106E+02 0.250E+01 0.156E+01 0.289E+00 0.345E-02 -.100E-02 0.885E-03 0.869E+01 0.174E-06 -.463E+02 -.903E+01 0.173E-11 0.465E+02 0.309E+00 0.542E-19 -.248E+00 0.835E-03 0.125E-05 0.650E-02 -.869E+01 -.174E-06 0.463E+02 0.903E+01 -.918E-12 -.465E+02 -.309E+00 -.542E-19 0.248E+00 -.835E-03 -.125E-05 -.650E-02 0.326E+02 -.254E-05 0.653E+02 -.332E+02 -.878E-11 -.658E+02 0.609E+00 0.000E+00 0.556E+00 -.280E-02 0.116E-05 0.261E-02 -.326E+02 0.254E-05 -.653E+02 0.332E+02 0.787E-11 0.658E+02 -.609E+00 0.000E+00 -.556E+00 0.280E-02 -.116E-05 -.261E-02 0.166E+02 -.774E+02 0.302E+02 -.170E+02 0.775E+02 -.306E+02 0.354E+00 -.584E-01 0.306E+00 -.749E-02 -.798E-03 -.183E-02 -.166E+02 -.774E+02 -.302E+02 0.170E+02 0.775E+02 0.306E+02 -.354E+00 -.584E-01 -.306E+00 0.749E-02 -.796E-03 0.183E-02 -.166E+02 0.774E+02 -.302E+02 0.170E+02 -.775E+02 0.306E+02 -.354E+00 0.584E-01 -.306E+00 0.749E-02 0.798E-03 0.183E-02 0.166E+02 0.774E+02 0.302E+02 -.170E+02 -.775E+02 -.306E+02 0.354E+00 0.584E-01 0.306E+00 -.749E-02 0.796E-03 -.183E-02 0.208E+02 -.221E+03 0.958E+02 -.306E+02 0.257E+03 -.115E+03 0.988E+01 -.359E+02 0.193E+02 -.162E-02 0.596E-03 0.104E-02 -.208E+02 -.221E+03 -.958E+02 0.306E+02 0.257E+03 0.115E+03 -.988E+01 -.359E+02 -.193E+02 0.162E-02 0.596E-03 -.104E-02 -.208E+02 0.221E+03 -.958E+02 0.306E+02 -.257E+03 0.115E+03 -.988E+01 0.359E+02 -.193E+02 0.162E-02 -.596E-03 -.104E-02 0.208E+02 0.221E+03 0.958E+02 -.306E+02 -.257E+03 -.115E+03 0.988E+01 0.359E+02 0.193E+02 -.162E-02 -.596E-03 0.104E-02 0.920E+01 0.226E+03 0.110E+03 -.171E+02 -.263E+03 -.132E+03 0.802E+01 0.366E+02 0.218E+02 -.135E-01 0.840E-03 0.431E-02 -.920E+01 0.226E+03 -.110E+03 0.171E+02 -.263E+03 0.132E+03 -.802E+01 0.366E+02 -.218E+02 0.135E-01 0.839E-03 -.431E-02 -.920E+01 -.226E+03 -.110E+03 0.171E+02 0.263E+03 0.132E+03 -.802E+01 -.366E+02 -.218E+02 0.135E-01 -.840E-03 -.431E-02 0.920E+01 -.226E+03 0.110E+03 -.171E+02 0.263E+03 -.132E+03 0.802E+01 -.366E+02 0.218E+02 -.135E-01 -.839E-03 0.431E-02 0.404E+02 0.860E+01 -.229E+03 -.554E+02 -.971E+01 0.270E+03 0.150E+02 0.113E+01 -.410E+02 -.498E-02 0.528E-02 -.411E-02 -.404E+02 0.860E+01 0.229E+03 0.554E+02 -.971E+01 -.270E+03 -.150E+02 0.113E+01 0.410E+02 0.498E-02 0.529E-02 0.411E-02 -.404E+02 -.860E+01 0.229E+03 0.554E+02 0.971E+01 -.270E+03 -.150E+02 -.113E+01 0.410E+02 0.498E-02 -.528E-02 0.411E-02 0.404E+02 -.860E+01 -.229E+03 -.554E+02 0.971E+01 0.270E+03 0.150E+02 -.113E+01 -.410E+02 -.498E-02 -.529E-02 -.411E-02 -.974E+01 -.198E+03 0.108E+03 0.137E+01 0.233E+03 -.126E+03 0.842E+01 -.343E+02 0.181E+02 -.125E-01 -.442E-02 -.441E-02 0.974E+01 -.198E+03 -.108E+03 -.137E+01 0.233E+03 0.126E+03 -.842E+01 -.343E+02 -.181E+02 0.125E-01 -.442E-02 0.441E-02 0.974E+01 0.198E+03 -.108E+03 -.137E+01 -.233E+03 0.126E+03 -.842E+01 0.343E+02 -.181E+02 0.125E-01 0.442E-02 0.441E-02 -.974E+01 0.198E+03 0.108E+03 0.137E+01 -.233E+03 -.126E+03 0.842E+01 0.343E+02 0.181E+02 -.125E-01 0.442E-02 -.441E-02 0.109E+02 0.195E+03 0.107E+03 -.219E+02 -.227E+03 -.124E+03 0.111E+02 0.316E+02 0.171E+02 -.682E-04 -.573E-02 0.547E-02 -.109E+02 0.195E+03 -.107E+03 0.219E+02 -.227E+03 0.124E+03 -.111E+02 0.316E+02 -.171E+02 0.690E-04 -.573E-02 -.547E-02 -.109E+02 -.195E+03 -.107E+03 0.219E+02 0.227E+03 0.124E+03 -.111E+02 -.316E+02 -.171E+02 0.682E-04 0.573E-02 -.547E-02 0.109E+02 -.195E+03 0.107E+03 -.219E+02 0.227E+03 -.124E+03 0.111E+02 -.316E+02 0.171E+02 -.690E-04 0.573E-02 0.547E-02 0.234E+02 -.270E+01 -.223E+03 -.360E+02 0.321E+01 0.262E+03 0.126E+02 -.482E+00 -.397E+02 0.674E-03 -.396E-02 0.645E-02 -.234E+02 -.270E+01 0.223E+03 0.360E+02 0.321E+01 -.262E+03 -.126E+02 -.482E+00 0.397E+02 -.672E-03 -.396E-02 -.645E-02 -.234E+02 0.270E+01 0.223E+03 0.360E+02 -.321E+01 -.262E+03 -.126E+02 0.482E+00 0.397E+02 -.674E-03 0.396E-02 -.645E-02 0.234E+02 0.270E+01 -.223E+03 -.360E+02 -.321E+01 0.262E+03 0.126E+02 0.482E+00 -.397E+02 0.672E-03 0.396E-02 0.645E-02 -.243E+03 -.469E+02 -.164E+02 0.283E+03 0.533E+02 0.213E+02 -.402E+02 -.637E+01 -.495E+01 0.263E-02 -.945E-03 -.610E-02 0.243E+03 -.469E+02 0.164E+02 -.283E+03 0.533E+02 -.213E+02 0.402E+02 -.637E+01 0.495E+01 -.263E-02 -.944E-03 0.610E-02 0.243E+03 0.469E+02 0.164E+02 -.283E+03 -.533E+02 -.213E+02 0.402E+02 0.637E+01 0.495E+01 -.263E-02 0.945E-03 0.610E-02 -.243E+03 0.469E+02 -.164E+02 0.283E+03 -.533E+02 0.213E+02 -.402E+02 0.637E+01 -.495E+01 0.263E-02 0.944E-03 -.610E-02 -.276E+03 0.224E+02 -.273E+00 0.323E+03 -.244E+02 0.711E+00 -.472E+02 0.202E+01 -.455E+00 -.374E-02 0.235E-02 0.121E-02 0.276E+03 0.224E+02 0.273E+00 -.323E+03 -.244E+02 -.711E+00 0.472E+02 0.202E+01 0.455E+00 0.374E-02 0.235E-02 -.121E-02 0.276E+03 -.224E+02 0.273E+00 -.323E+03 0.244E+02 -.711E+00 0.472E+02 -.202E+01 0.455E+00 0.374E-02 -.235E-02 -.121E-02 -.276E+03 -.224E+02 -.273E+00 0.323E+03 0.244E+02 0.711E+00 -.472E+02 -.202E+01 -.455E+00 -.374E-02 -.235E-02 0.121E-02 -.123E+02 0.381E-05 -.114E+03 -.155E+01 0.165E-11 0.818E+02 0.139E+02 -.271E-19 0.322E+02 -.967E-02 0.449E-06 0.783E-02 0.123E+02 -.381E-05 0.114E+03 0.155E+01 -.860E-12 -.818E+02 -.139E+02 0.271E-19 -.322E+02 0.967E-02 -.449E-06 -.783E-02 0.306E+00 0.501E-05 -.996E+02 -.450E+01 0.378E-11 0.663E+02 0.418E+01 -.271E-19 0.333E+02 -.120E-02 -.260E-06 -.249E-02 -.306E+00 -.501E-05 0.996E+02 0.450E+01 -.476E-11 -.663E+02 -.418E+01 0.271E-19 -.333E+02 0.120E-02 0.260E-06 0.249E-02 0.237E+02 0.517E+02 -.233E+01 -.281E+02 -.191E+02 -.604E+01 0.435E+01 -.325E+02 0.832E+01 -.458E-02 0.531E-02 0.407E-02 -.237E+02 0.517E+02 0.233E+01 0.281E+02 -.191E+02 0.604E+01 -.435E+01 -.325E+02 -.832E+01 0.458E-02 0.531E-02 -.408E-02 -.237E+02 -.517E+02 0.233E+01 0.281E+02 0.191E+02 0.604E+01 -.435E+01 0.325E+02 -.832E+01 0.458E-02 -.531E-02 -.407E-02 0.237E+02 -.517E+02 -.233E+01 -.281E+02 0.191E+02 -.604E+01 0.435E+01 0.325E+02 0.832E+01 -.458E-02 -.531E-02 0.408E-02 0.207E+02 -.111E+03 0.130E+03 -.587E+02 0.106E+03 -.144E+03 0.378E+02 0.505E+01 0.139E+02 -.307E-02 0.245E-03 -.516E-02 -.207E+02 -.111E+03 -.130E+03 0.587E+02 0.106E+03 0.144E+03 -.378E+02 0.505E+01 -.139E+02 0.307E-02 0.245E-03 0.516E-02 -.207E+02 0.111E+03 -.130E+03 0.587E+02 -.106E+03 0.144E+03 -.378E+02 -.505E+01 -.139E+02 0.307E-02 -.245E-03 0.516E-02 0.207E+02 0.111E+03 0.130E+03 -.587E+02 -.106E+03 -.144E+03 0.378E+02 -.505E+01 0.139E+02 -.307E-02 -.245E-03 -.516E-02 0.236E+02 0.101E+03 0.105E+03 -.598E+02 -.878E+02 -.106E+03 0.361E+02 -.132E+02 0.782E+00 0.166E-01 0.813E-03 -.130E-01 -.236E+02 0.101E+03 -.105E+03 0.598E+02 -.878E+02 0.106E+03 -.361E+02 -.132E+02 -.782E+00 -.166E-01 0.813E-03 0.130E-01 -.236E+02 -.101E+03 -.105E+03 0.598E+02 0.878E+02 0.106E+03 -.361E+02 0.132E+02 -.782E+00 -.166E-01 -.813E-03 0.130E-01 0.236E+02 -.101E+03 0.105E+03 -.598E+02 0.878E+02 -.106E+03 0.361E+02 0.132E+02 0.782E+00 0.166E-01 -.813E-03 -.130E-01 -.210E+02 0.310E+02 -.265E+02 0.434E+02 -.933E+01 0.391E+02 -.223E+02 -.217E+02 -.126E+02 0.184E-02 -.381E-02 0.336E-02 0.210E+02 0.310E+02 0.265E+02 -.434E+02 -.933E+01 -.391E+02 0.223E+02 -.217E+02 0.126E+02 -.184E-02 -.381E-02 -.336E-02 0.210E+02 -.310E+02 0.265E+02 -.434E+02 0.933E+01 -.391E+02 0.223E+02 0.217E+02 0.126E+02 -.184E-02 0.381E-02 -.336E-02 -.210E+02 -.310E+02 -.265E+02 0.434E+02 0.933E+01 0.391E+02 -.223E+02 0.217E+02 -.126E+02 0.184E-02 0.381E-02 0.336E-02 0.316E+02 0.548E-05 -.526E+02 -.599E+02 -.169E-11 0.301E+02 0.282E+02 0.000E+00 0.225E+02 -.615E-02 -.813E-06 -.143E-01 -.316E+02 -.548E-05 0.526E+02 0.599E+02 0.184E-11 -.301E+02 -.282E+02 0.000E+00 -.225E+02 0.615E-02 0.813E-06 0.143E-01 -.727E+02 -.420E-05 -.349E+02 0.805E+02 0.268E-12 0.363E+02 -.780E+01 0.000E+00 -.143E+01 -.869E-03 0.922E-07 0.559E-03 0.727E+02 0.420E-05 0.349E+02 -.805E+02 -.114E-12 -.363E+02 0.780E+01 0.000E+00 0.143E+01 0.869E-03 -.922E-07 -.559E-03 0.308E+02 0.113E-06 -.918E+02 -.346E+02 0.124E-12 0.992E+02 0.392E+01 0.000E+00 -.745E+01 -.899E-04 0.830E-07 -.776E-04 -.308E+02 -.113E-06 0.918E+02 0.346E+02 -.997E-13 -.992E+02 -.392E+01 0.000E+00 0.745E+01 0.899E-04 -.830E-07 0.776E-04 -.531E+02 -.223E-05 -.375E+02 0.598E+02 0.128E-12 0.405E+02 -.673E+01 -.212E-21 -.292E+01 -.484E-03 -.113E-06 -.305E-03 0.531E+02 0.223E-05 0.375E+02 -.598E+02 -.275E-12 -.405E+02 0.673E+01 0.212E-21 0.292E+01 0.484E-03 0.113E-06 0.305E-03 0.477E+02 0.770E-06 -.873E+02 -.529E+02 0.530E-12 0.940E+02 0.516E+01 0.000E+00 -.667E+01 0.199E-03 0.879E-08 -.270E-03 -.477E+02 -.770E-06 0.873E+02 0.529E+02 -.715E-12 -.940E+02 -.516E+01 0.000E+00 0.667E+01 -.199E-03 -.879E-08 0.270E-03 -.343E+02 0.302E+02 -.479E+02 0.386E+02 -.324E+02 0.532E+02 -.430E+01 0.220E+01 -.516E+01 -.316E-03 0.312E-03 -.222E-03 0.343E+02 0.302E+02 0.479E+02 -.386E+02 -.324E+02 -.532E+02 0.430E+01 0.220E+01 0.516E+01 0.316E-03 0.311E-03 0.221E-03 0.343E+02 -.302E+02 0.479E+02 -.386E+02 0.324E+02 -.532E+02 0.430E+01 -.220E+01 0.516E+01 0.316E-03 -.312E-03 0.222E-03 -.343E+02 -.302E+02 -.479E+02 0.386E+02 0.324E+02 0.532E+02 -.430E+01 -.220E+01 -.516E+01 -.316E-03 -.311E-03 -.221E-03 0.416E+02 0.632E+02 0.227E+02 -.458E+02 -.691E+02 -.249E+02 0.427E+01 0.587E+01 0.226E+01 -.129E-02 -.274E-03 -.293E-03 -.416E+02 0.632E+02 -.227E+02 0.458E+02 -.691E+02 0.249E+02 -.427E+01 0.587E+01 -.226E+01 0.129E-02 -.274E-03 0.293E-03 -.416E+02 -.632E+02 -.227E+02 0.458E+02 0.691E+02 0.249E+02 -.427E+01 -.587E+01 -.226E+01 0.129E-02 0.274E-03 0.293E-03 0.416E+02 -.632E+02 0.227E+02 -.458E+02 0.691E+02 -.249E+02 0.427E+01 -.587E+01 0.226E+01 -.129E-02 0.274E-03 -.293E-03 -.603E+02 -.153E+02 0.502E+02 0.670E+02 0.144E+02 -.546E+02 -.668E+01 0.944E+00 0.440E+01 -.115E-02 0.211E-04 -.325E-03 0.603E+02 -.153E+02 -.502E+02 -.670E+02 0.144E+02 0.546E+02 0.668E+01 0.944E+00 -.440E+01 0.115E-02 0.212E-04 0.325E-03 0.603E+02 0.153E+02 -.502E+02 -.670E+02 -.144E+02 0.546E+02 0.668E+01 -.944E+00 -.440E+01 0.115E-02 -.211E-04 0.325E-03 -.603E+02 0.153E+02 0.502E+02 0.670E+02 -.144E+02 -.546E+02 -.668E+01 -.944E+00 0.440E+01 -.115E-02 -.212E-04 -.325E-03 -.287E+02 -.474E+02 -.254E+02 0.310E+02 0.511E+02 0.322E+02 -.226E+01 -.371E+01 -.672E+01 -.108E-02 0.414E-03 -.129E-04 0.287E+02 -.474E+02 0.254E+02 -.310E+02 0.511E+02 -.322E+02 0.226E+01 -.371E+01 0.672E+01 0.108E-02 0.414E-03 0.129E-04 0.287E+02 0.474E+02 0.254E+02 -.310E+02 -.511E+02 -.322E+02 0.226E+01 0.371E+01 0.672E+01 0.108E-02 -.414E-03 0.129E-04 -.287E+02 0.474E+02 -.254E+02 0.310E+02 -.511E+02 0.322E+02 -.226E+01 0.371E+01 -.672E+01 -.108E-02 -.414E-03 -.129E-04 -.480E+02 0.283E+02 0.669E+02 0.533E+02 -.289E+02 -.736E+02 -.515E+01 0.612E+00 0.664E+01 -.106E-02 -.115E-03 0.823E-03 0.480E+02 0.283E+02 -.669E+02 -.533E+02 -.289E+02 0.736E+02 0.515E+01 0.612E+00 -.664E+01 0.106E-02 -.115E-03 -.823E-03 0.480E+02 -.283E+02 -.669E+02 -.533E+02 0.289E+02 0.736E+02 0.515E+01 -.612E+00 -.664E+01 0.106E-02 0.115E-03 -.823E-03 -.480E+02 -.283E+02 0.669E+02 0.533E+02 0.289E+02 -.736E+02 -.515E+01 -.612E+00 0.664E+01 -.106E-02 0.115E-03 0.823E-03 -.334E+02 0.502E+02 -.225E+02 0.364E+02 -.542E+02 0.286E+02 -.303E+01 0.398E+01 -.618E+01 -.187E-03 0.478E-04 -.117E-02 0.334E+02 0.502E+02 0.225E+02 -.364E+02 -.542E+02 -.286E+02 0.303E+01 0.398E+01 0.618E+01 0.187E-03 0.477E-04 0.117E-02 0.334E+02 -.502E+02 0.225E+02 -.364E+02 0.542E+02 -.286E+02 0.303E+01 -.398E+01 0.618E+01 0.187E-03 -.478E-04 0.117E-02 -.334E+02 -.502E+02 -.225E+02 0.364E+02 0.542E+02 0.286E+02 -.303E+01 -.398E+01 -.618E+01 -.187E-03 -.477E-04 -.117E-02 -.122E+01 0.805E+02 -.181E+01 0.175E+01 -.883E+02 0.112E+01 -.549E+00 0.771E+01 0.690E+00 -.287E-03 -.463E-03 0.161E-03 0.122E+01 0.805E+02 0.181E+01 -.175E+01 -.883E+02 -.112E+01 0.549E+00 0.771E+01 -.690E+00 0.287E-03 -.464E-03 -.161E-03 0.122E+01 -.805E+02 0.181E+01 -.175E+01 0.883E+02 -.112E+01 0.549E+00 -.771E+01 -.690E+00 0.287E-03 0.463E-03 -.161E-03 -.122E+01 -.805E+02 -.181E+01 0.175E+01 0.883E+02 0.112E+01 -.549E+00 -.771E+01 0.690E+00 -.287E-03 0.464E-03 0.161E-03 0.454E+02 -.133E+02 0.211E+02 -.523E+02 0.153E+02 -.248E+02 0.682E+01 -.198E+01 0.368E+01 -.945E-03 -.379E-03 -.173E-03 -.454E+02 -.133E+02 -.211E+02 0.523E+02 0.153E+02 0.248E+02 -.682E+01 -.198E+01 -.368E+01 0.945E-03 -.379E-03 0.173E-03 -.454E+02 0.133E+02 -.211E+02 0.523E+02 -.153E+02 0.248E+02 -.682E+01 0.198E+01 -.368E+01 0.945E-03 0.379E-03 0.173E-03 0.454E+02 0.133E+02 0.211E+02 -.523E+02 -.153E+02 -.248E+02 0.682E+01 0.198E+01 0.368E+01 -.945E-03 0.379E-03 -.173E-03 -.597E+02 0.121E-05 0.147E+02 0.668E+02 -.143E-12 -.171E+02 -.708E+01 0.000E+00 0.242E+01 -.771E-03 -.162E-06 -.987E-03 0.597E+02 -.121E-05 -.147E+02 -.668E+02 0.178E-12 0.171E+02 0.708E+01 0.000E+00 -.242E+01 0.771E-03 0.162E-06 0.987E-03 0.121E+02 0.389E-06 -.790E+02 -.124E+02 -.273E-12 0.870E+02 0.370E+00 0.424E-21 -.806E+01 -.101E-02 -.126E-06 -.462E-03 -.121E+02 -.389E-06 0.790E+02 0.124E+02 0.109E-11 -.870E+02 -.370E+00 -.424E-21 0.806E+01 0.101E-02 0.126E-06 0.462E-03 ----------------------------------------------------------------------------------------------- -.801E-10 -.419E-10 -.539E-10 -.169E-12 0.300E-12 -.426E-13 0.983E-14 -.688E-14 0.178E-14 -.864E-11 -.288E-12 0.158E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43216 0.00000 3.93382 0.007301 0.000000 -0.021871 5.47732 0.00000 5.37209 -0.007301 0.000000 0.021871 2.92941 0.00000 8.65511 0.004782 0.000000 0.013437 15.98008 0.00000 0.65081 -0.004782 0.000000 -0.013437 22.91615 4.93091 7.78908 -0.006193 -0.004837 0.010029 15.77977 4.93091 1.38612 0.006193 -0.004837 -0.010029 5.88656 3.02092 1.45148 0.006193 0.004837 -0.010029 13.02293 3.02092 7.85444 -0.006193 0.004837 0.010029 9.45474 0.00000 4.65296 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50813 3.97591 4.68564 -0.000000 0.000000 -0.000000 14.40135 3.97591 4.62028 -0.000000 0.000000 0.000000 19.60697 4.01142 2.20456 0.012497 -0.035435 0.005591 19.08895 4.01142 6.97063 -0.012497 -0.035435 -0.005591 9.19573 3.94041 7.03600 -0.012497 0.035435 -0.005591 9.71376 3.94041 2.26992 0.012497 0.035435 0.005591 21.24540 5.25529 4.72636 0.057061 -0.042238 0.004616 17.45052 5.25529 4.44883 -0.057061 -0.042238 -0.004616 7.55730 2.69654 4.51419 -0.057061 0.042238 -0.004616 11.35218 2.69654 4.79172 0.057061 0.042238 0.004616 16.98781 2.73588 9.23384 -0.116594 0.005741 0.014595 21.70811 2.73588 -0.05865 0.116594 0.005741 -0.014595 11.81490 5.21594 0.00671 0.116594 -0.005741 -0.014595 7.09459 5.21594 9.29920 -0.116594 -0.005741 0.014595 3.94725 0.00000 2.47216 -0.031854 0.000000 -0.020516 14.96223 0.00000 6.83376 0.031854 0.000000 0.020516 2.16296 0.00000 5.54150 0.027957 0.000000 0.039515 16.74653 0.00000 3.76442 -0.027957 0.000000 -0.039515 23.33848 6.16861 1.17413 -0.012782 0.001672 -0.020371 15.35744 6.16861 8.00106 0.012782 0.001672 0.020371 5.46422 1.78322 8.06643 0.012782 -0.001672 0.020371 13.44526 1.78322 1.23949 -0.012782 -0.001672 -0.020371 20.36748 3.87651 8.54175 -0.006653 -0.026206 0.024548 18.32844 3.87651 0.63345 0.006653 -0.026206 -0.024548 8.43522 4.07531 0.69881 0.006653 0.026206 -0.024548 10.47426 4.07531 8.60711 -0.006653 0.026206 0.024548 20.85404 4.13226 3.84517 0.034971 0.012663 -0.016067 17.84188 4.13226 5.33003 -0.034971 0.012663 0.016067 7.94866 3.81957 5.39539 -0.034971 -0.012663 0.016067 10.96083 3.81957 3.91053 0.034971 -0.012663 -0.016067 20.63793 5.08789 6.05868 0.037381 0.034530 0.048008 18.05799 5.08789 3.11651 -0.037381 0.034530 -0.048008 8.16477 2.86394 3.18187 -0.037381 -0.034530 -0.048008 10.74472 2.86394 6.12404 0.037381 -0.034530 0.048008 20.81295 6.55318 4.10926 -0.012709 0.028171 -0.013188 17.88297 6.55318 5.06594 0.012709 0.028171 0.013188 7.98975 1.39865 5.13130 0.012709 -0.028171 0.013188 10.91974 1.39865 4.17462 -0.012709 -0.028171 -0.013188 20.29918 1.45507 8.77167 0.005448 -0.011491 0.048900 18.39674 1.45507 0.40352 -0.005448 -0.011491 -0.048900 8.50352 6.49676 0.46888 -0.005448 0.011491 -0.048900 10.40596 6.49676 8.83703 0.005448 0.011491 0.048900 21.18334 2.91098 1.32403 -0.047367 0.018760 0.007292 17.51258 2.91098 7.85117 0.047367 0.018760 -0.007292 7.61937 5.04085 7.91653 0.047367 -0.018760 -0.007292 11.29012 5.04085 1.38939 -0.047367 -0.018760 0.007292 22.73182 5.32724 4.86091 -0.072949 -0.014594 -0.023624 15.96410 5.32724 4.31428 0.072949 -0.014594 0.023624 6.07088 2.62459 4.37964 0.072949 0.014594 0.023624 12.83860 2.62459 4.92627 -0.072949 0.014594 -0.023624 3.39206 2.67031 0.07374 -0.077257 -0.015750 0.019942 15.51743 2.67031 9.23218 0.077257 -0.015750 -0.019942 25.41065 5.28152 9.16682 0.077257 0.015750 -0.019942 13.28527 5.28152 0.00838 -0.077257 0.015750 0.019942 0.80927 0.00000 1.90740 -0.060930 0.000000 0.095631 18.10021 0.00000 7.39851 0.060930 0.000000 -0.095631 9.97620 0.00000 6.61346 -0.017937 0.000000 -0.024676 8.93329 0.00000 2.69245 0.017937 0.000000 0.024676 3.57295 2.69983 6.01164 -0.089958 0.006739 -0.073809 15.33653 2.69983 3.29428 0.089958 0.006739 0.073809 25.22975 5.25199 3.22892 0.089958 -0.006739 0.073809 13.46617 5.25199 5.94628 -0.089958 -0.006739 -0.073809 20.33881 5.80753 1.44305 -0.112416 -0.088483 -0.032442 18.35711 5.80753 7.73214 0.112416 -0.088483 0.032442 8.46390 2.14430 7.79750 0.112416 0.088483 0.032442 10.44559 2.14430 1.50842 -0.112416 0.088483 -0.032442 19.74078 2.20164 6.17346 -0.074608 0.035655 0.019706 18.95514 2.20164 3.00174 0.074608 0.035655 -0.019706 9.06192 5.75018 3.06710 0.074608 -0.035655 -0.019706 9.84756 5.75018 6.23882 -0.074608 -0.035655 0.019706 3.61347 3.00456 3.11973 0.032382 -0.000706 0.038351 15.29601 3.00456 6.18618 -0.032382 -0.000706 -0.038351 25.18923 4.94726 6.12082 -0.032382 0.000706 -0.038351 13.50669 4.94726 3.05437 0.032382 0.000706 0.038351 12.19526 0.00000 7.94177 -0.005818 0.000000 0.089001 6.71422 0.00000 1.36415 0.005818 0.000000 -0.089001 1.77581 0.00000 2.09865 -0.050798 0.000000 -0.039732 17.13368 0.00000 7.20726 0.050798 0.000000 0.039732 0.36605 0.00000 2.77406 0.024661 0.000000 -0.032122 18.54343 0.00000 6.53186 -0.024661 0.000000 0.032122 10.88677 0.00000 7.02359 0.048362 0.000000 0.013332 8.02271 0.00000 2.28233 -0.048362 0.000000 -0.013332 9.38437 0.00000 7.38367 -0.051890 0.000000 -0.026985 9.52511 0.00000 1.92225 0.051890 0.000000 0.026985 4.17858 2.36386 6.73877 0.043504 0.012309 0.078840 14.73090 2.36386 2.56715 -0.043504 0.012309 -0.078840 24.62412 5.58797 2.50179 -0.043504 -0.012309 -0.078840 14.07180 5.58797 6.67341 0.043504 -0.012309 0.078840 3.02817 1.91984 5.72683 0.050052 0.009875 0.041554 15.88132 1.91984 3.57908 -0.050052 0.009875 -0.041554 25.77454 6.03199 3.51372 -0.050052 -0.009875 -0.041554 12.92138 6.03199 5.66147 0.050052 -0.009875 0.041554 21.16694 5.69513 0.92369 0.031439 0.013058 0.005787 17.52898 5.69513 8.25151 -0.031439 0.013058 -0.005787 7.63576 2.25670 8.31687 -0.031439 -0.013058 -0.005787 11.27373 2.25670 0.98905 0.031439 -0.013058 0.005787 20.63697 6.26039 2.26491 0.023629 0.021554 0.117131 18.05895 6.26039 6.91029 -0.023629 0.021554 -0.117131 8.16573 1.69144 6.97565 -0.023629 -0.021554 -0.117131 10.74375 1.69144 2.33027 0.023629 -0.021554 0.117131 20.35332 2.12680 5.42065 0.069944 0.030333 -0.062948 18.34260 2.12680 3.75454 -0.069944 0.030333 0.062948 8.44939 5.82503 3.81990 -0.069944 -0.030333 0.062948 10.46010 5.82503 5.48601 0.069944 -0.030333 -0.062948 20.13914 1.70541 6.92738 -0.023125 -0.041668 -0.000811 18.55678 1.70541 2.24781 0.023125 -0.041668 0.000811 8.66356 6.24642 2.31317 0.023125 0.041668 0.000811 10.24593 6.24642 6.99275 -0.023125 0.041668 -0.000811 3.67548 2.02226 3.02672 0.008460 -0.026654 0.013751 15.23400 2.02226 6.27919 -0.008460 -0.026654 -0.013751 25.12722 5.92957 6.21383 -0.008460 0.026654 -0.013751 13.56870 5.92957 2.96136 0.008460 0.026654 0.013751 22.55716 3.23643 2.53234 -0.035985 -0.012907 -0.013937 16.13876 3.23643 6.64285 0.035985 -0.012907 0.013937 6.24554 4.71540 6.70821 0.035985 0.012907 0.013937 12.66394 4.71540 2.59770 -0.035985 0.012907 -0.013937 13.14280 0.00000 7.64771 0.045752 0.000000 0.003679 5.76668 0.00000 1.65821 -0.045752 0.000000 -0.003679 12.17480 0.00000 8.92497 0.029688 0.000000 -0.078470 6.73468 0.00000 0.38095 -0.029688 0.000000 0.078470 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0879451350 eV energy without entropy= -689.0879451350 energy(sigma->0) = -689.08794513 d Force = 0.5177497E-02[-0.343E-03, 0.107E-01] d Energy = 0.5824683E-02-0.647E-03 d Force =-0.1599998E+01[-0.159E+01,-0.161E+01] d Ewald =-0.1010282E+01-0.590E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1211998E-02 (-0.1686207E+00) number of electron 559.9999999 magnetization augmentation part 35.1145442 magnetization free energy = -0.676323606822E+03 energy without entropy= -0.676323606822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3422799E-02 (-0.3968894E-02) number of electron 559.9999999 magnetization augmentation part 35.1143536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9754 0.9754 free energy = -0.676327029621E+03 energy without entropy= -0.676327029621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2126341E-03 (-0.7765818E-04) number of electron 559.9999999 magnetization augmentation part 35.1143727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4293 1.0436 1.8151 free energy = -0.676326816987E+03 energy without entropy= -0.676326816987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4565654E-04 (-0.4393906E-04) number of electron 559.9999999 magnetization augmentation part 35.1144447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 2.1101 1.0379 1.0379 free energy = -0.676326771330E+03 energy without entropy= -0.676326771330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2509441E-05 (-0.7210269E-05) number of electron 559.9999999 magnetization augmentation part 35.1144447 magnetization free energy = -0.676326773840E+03 energy without entropy= -0.676326773840E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2335 2 -35.2335 3 -34.9544 4 -34.9544 5 -34.8073 6 -34.8073 7 -34.8073 8 -34.8073 9 -38.8295 10 -38.9985 11 -38.8099 12 -38.8099 13 -38.8374 14 -38.8374 15 -38.8374 16 -38.8374 17 -94.9672 18 -94.9672 19 -94.9672 20 -94.9672 21 -94.7251 22 -94.7251 23 -94.7251 24 -94.7251 25 -93.7321 26 -93.7321 27 -93.1866 28 -93.1866 29 -93.0375 30 -93.0375 31 -93.0375 32 -93.0375 33 -74.3109 34 -74.3109 35 -74.3109 36 -74.3109 37 -74.4833 38 -74.4833 39 -74.4833 40 -74.4833 41 -74.4550 42 -74.4550 43 -74.4550 44 -74.4550 45 -74.6301 46 -74.6301 47 -74.6301 48 -74.6301 49 -74.4850 50 -74.4850 51 -74.4850 52 -74.4850 53 -74.3800 54 -74.3800 55 -74.3800 56 -74.3800 57 -74.5565 58 -74.5565 59 -74.5565 60 -74.5565 61 -74.0484 62 -74.0484 63 -74.0484 64 -74.0484 65 -74.9596 66 -74.9596 67 -74.5961 68 -74.5961 69 -74.8998 70 -74.8998 71 -74.8998 72 -74.8998 73 -74.8032 74 -74.8032 75 -74.8032 76 -74.8032 77 -75.0861 78 -75.0861 79 -75.0861 80 -75.0861 81 -74.9554 82 -74.9554 83 -74.9554 84 -74.9554 85 -74.8719 86 -74.8719 87 -38.4665 88 -38.4665 89 -38.8259 90 -38.8259 91 -37.7579 92 -37.7579 93 -38.7067 94 -38.7067 95 -38.0510 96 -38.0509 97 -38.0510 98 -38.0509 99 -38.3636 100 -38.3637 101 -38.3636 102 -38.3637 103 -38.2648 104 -38.2648 105 -38.2648 106 -38.2648 107 -38.4118 108 -38.4118 109 -38.4118 110 -38.4118 111 -38.8356 112 -38.8357 113 -38.8356 114 -38.8357 115 -38.5330 116 -38.5330 117 -38.5330 118 -38.5330 119 -38.4647 120 -38.4647 121 -38.4647 122 -38.4647 123 -38.2803 124 -38.2804 125 -38.2803 126 -38.2804 127 -38.3776 128 -38.3776 129 -38.5027 130 -38.5027 E-fermi : -0.0120 XC(G=0): -8.6864 alpha+bet : -7.9397 Fermi energy: -0.0119730586 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9589 2.00000 2 -27.9589 2.00000 3 -27.6938 2.00000 4 -27.6938 2.00000 5 -27.5441 2.00000 6 -27.5440 2.00000 7 -27.5378 2.00000 8 -27.5376 2.00000 9 -23.4249 2.00000 10 -23.4149 2.00000 11 -23.3586 2.00000 12 -23.3548 2.00000 13 -23.1519 2.00000 14 -23.1466 2.00000 15 -23.0891 2.00000 16 -23.0845 2.00000 17 -19.8665 2.00000 18 -19.8295 2.00000 19 -19.8158 2.00000 20 -19.7806 2.00000 21 -19.7618 2.00000 22 -19.7314 2.00000 23 -19.7307 2.00000 24 -19.7302 2.00000 25 -19.6524 2.00000 26 -19.6490 2.00000 27 -19.6140 2.00000 28 -19.5926 2.00000 29 -19.5819 2.00000 30 -19.5807 2.00000 31 -19.5638 2.00000 32 -19.5616 2.00000 33 -19.5122 2.00000 34 -19.5098 2.00000 35 -19.4739 2.00000 36 -19.4666 2.00000 37 -19.2714 2.00000 38 -19.2255 2.00000 39 -19.1886 2.00000 40 -19.1825 2.00000 41 -19.1763 2.00000 42 -19.1743 2.00000 43 -19.1723 2.00000 44 -19.1521 2.00000 45 -19.1413 2.00000 46 -19.1390 2.00000 47 -19.0831 2.00000 48 -19.0670 2.00000 49 -19.0519 2.00000 50 -19.0183 2.00000 51 -18.9953 2.00000 52 -18.9650 2.00000 53 -18.9605 2.00000 54 -18.9572 2.00000 55 -18.9043 2.00000 56 -18.8976 2.00000 57 -18.8926 2.00000 58 -18.8918 2.00000 59 -18.8485 2.00000 60 -18.8276 2.00000 61 -18.7889 2.00000 62 -18.7653 2.00000 63 -13.4039 2.00000 64 -13.4022 2.00000 65 -12.8215 2.00000 66 -12.8152 2.00000 67 -12.7631 2.00000 68 -12.7596 2.00000 69 -12.6716 2.00000 70 -12.6684 2.00000 71 -11.4789 2.00000 72 -11.4787 2.00000 73 -11.4657 2.00000 74 -11.4635 2.00000 75 -11.4304 2.00000 76 -11.4303 2.00000 77 -11.2289 2.00000 78 -11.2274 2.00000 79 -11.1995 2.00000 80 -11.1951 2.00000 81 -11.1857 2.00000 82 -11.1853 2.00000 83 -11.1284 2.00000 84 -11.1185 2.00000 85 -11.0978 2.00000 86 -11.0907 2.00000 87 -11.0643 2.00000 88 -11.0612 2.00000 89 -11.0430 2.00000 90 -11.0372 2.00000 91 -11.0370 2.00000 92 -11.0334 2.00000 93 -11.0220 2.00000 94 -11.0210 2.00000 95 -9.4420 2.00000 96 -9.2706 2.00000 97 -9.2460 2.00000 98 -9.0993 2.00000 99 -9.0643 2.00000 100 -8.8585 2.00000 101 -8.8481 2.00000 102 -8.6964 2.00000 103 -7.9420 2.00000 104 -7.7867 2.00000 105 -7.7592 2.00000 106 -7.6839 2.00000 107 -7.6475 2.00000 108 -7.6454 2.00000 109 -7.6104 2.00000 110 -7.5960 2.00000 111 -7.5516 2.00000 112 -7.4927 2.00000 113 -7.4829 2.00000 114 -7.4678 2.00000 115 -7.4000 2.00000 116 -7.3816 2.00000 117 -7.3804 2.00000 118 -7.3560 2.00000 119 -7.3197 2.00000 120 -7.3065 2.00000 121 -7.3000 2.00000 122 -7.2561 2.00000 123 -7.1733 2.00000 124 -7.0522 2.00000 125 -7.0127 2.00000 126 -6.9692 2.00000 127 -6.9546 2.00000 128 -6.8645 2.00000 129 -6.7659 2.00000 130 -6.7520 2.00000 131 -6.6435 2.00000 132 -6.6417 2.00000 133 -6.6300 2.00000 134 -6.5793 2.00000 135 -6.5672 2.00000 136 -6.4678 2.00000 137 -6.3759 2.00000 138 -6.3737 2.00000 139 -6.3309 2.00000 140 -6.2318 2.00000 141 -6.2313 2.00000 142 -6.2090 2.00000 143 -6.0824 2.00000 144 -6.0745 2.00000 145 -5.9653 2.00000 146 -5.9592 2.00000 147 -5.7614 2.00000 148 -5.7229 2.00000 149 -5.3242 2.00000 150 -5.2775 2.00000 151 -5.1545 2.00000 152 -5.1326 2.00000 153 -4.9136 2.00000 154 -4.8767 2.00000 155 -4.8546 2.00000 156 -4.7971 2.00000 157 -4.7647 2.00000 158 -4.6325 2.00000 159 -4.5221 2.00000 160 -4.5154 2.00000 161 -4.5066 2.00000 162 -4.4314 2.00000 163 -4.3868 2.00000 164 -4.3277 2.00000 165 -4.3260 2.00000 166 -4.2790 2.00000 167 -4.1439 2.00000 168 -4.1300 2.00000 169 -3.7694 2.00000 170 -3.7488 2.00000 171 -3.7337 2.00000 172 -3.6535 2.00000 173 -3.6235 2.00000 174 -3.5967 2.00000 175 -3.5218 2.00000 176 -3.5024 2.00000 177 -3.4532 2.00000 178 -3.4268 2.00000 179 -3.3958 2.00000 180 -3.3348 2.00000 181 -3.2673 2.00000 182 -3.2627 2.00000 183 -3.2545 2.00000 184 -3.2343 2.00000 185 -3.1831 2.00000 186 -3.1773 2.00000 187 -3.1523 2.00000 188 -3.1238 2.00000 189 -3.1144 2.00000 190 -3.0860 2.00000 191 -3.0415 2.00000 192 -2.9878 2.00000 193 -2.9573 2.00000 194 -2.9364 2.00000 195 -2.9076 2.00000 196 -2.8489 2.00000 197 -2.8359 2.00000 198 -2.8288 2.00000 199 -2.8204 2.00000 200 -2.7640 2.00000 201 -2.7504 2.00000 202 -2.6638 2.00000 203 -2.6015 2.00000 204 -2.6011 2.00000 205 -2.5642 2.00000 206 -2.5522 2.00000 207 -2.5330 2.00000 208 -2.4959 2.00000 209 -2.4104 2.00000 210 -2.3947 2.00000 211 -2.2962 2.00000 212 -2.2596 2.00000 213 -2.2262 2.00000 214 -2.2074 2.00000 215 -2.1593 2.00000 216 -2.1450 2.00000 217 -2.1268 2.00000 218 -2.0964 2.00000 219 -2.0254 2.00000 220 -1.9956 2.00000 221 -1.9702 2.00000 222 -1.9500 2.00000 223 -1.8993 2.00000 224 -1.7857 2.00000 225 -1.7615 2.00000 226 -1.7500 2.00000 227 -1.7197 2.00000 228 -1.6905 2.00000 229 -1.5739 2.00000 230 -1.5687 2.00000 231 -1.5217 2.00000 232 -1.5097 2.00000 233 -1.4855 2.00000 234 -1.4843 2.00000 235 -1.3501 2.00000 236 -1.3346 2.00000 237 -1.2762 2.00000 238 -1.2634 2.00000 239 -1.2233 2.00000 240 -1.1932 2.00000 241 -1.1812 2.00000 242 -1.1587 2.00000 243 -1.1436 2.00000 244 -1.1352 2.00000 245 -1.1167 2.00000 246 -1.0817 2.00000 247 -1.0627 2.00000 248 -1.0353 2.00000 249 -1.0273 2.00000 250 -1.0263 2.00000 251 -1.0126 2.00000 252 -0.9772 2.00000 253 -0.9376 2.00000 254 -0.9339 2.00000 255 -0.9326 2.00000 256 -0.9144 2.00000 257 -0.8816 2.00000 258 -0.8808 2.00000 259 -0.8720 2.00000 260 -0.8719 2.00000 261 -0.8459 2.00000 262 -0.8223 2.00000 263 -0.8146 2.00000 264 -0.7986 2.00000 265 -0.7867 2.00000 266 -0.7668 2.00000 267 -0.7471 2.00000 268 -0.7247 2.00000 269 -0.7144 2.00000 270 -0.7055 2.00000 271 -0.6411 2.00000 272 -0.6332 2.00000 273 -0.6262 2.00000 274 -0.6105 2.00000 275 -0.5719 2.00000 276 -0.5614 2.00000 277 -0.5472 2.00000 278 -0.5415 2.00000 279 -0.3071 2.00000 280 -0.3005 2.00000 281 4.6874 0.00000 282 5.8221 0.00000 283 6.0376 0.00000 284 6.3558 0.00000 285 6.4717 0.00000 286 6.6288 0.00000 287 6.6906 0.00000 288 6.7244 0.00000 289 6.8623 0.00000 290 6.9570 0.00000 291 7.0650 0.00000 292 7.1141 0.00000 293 7.1454 0.00000 294 7.2490 0.00000 295 7.2854 0.00000 296 7.3590 0.00000 297 7.3600 0.00000 298 7.4923 0.00000 299 7.5451 0.00000 300 7.6544 0.00000 301 7.6711 0.00000 302 7.7022 0.00000 303 7.7393 0.00000 304 7.7755 0.00000 305 7.7975 0.00000 306 7.8726 0.00000 307 7.8872 0.00000 308 7.9055 0.00000 309 7.9412 0.00000 310 8.0152 0.00000 311 8.0580 0.00000 312 8.0909 0.00000 313 8.1207 0.00000 314 8.1318 0.00000 315 8.1411 0.00000 316 8.1657 0.00000 317 8.2034 0.00000 318 8.2080 0.00000 319 8.2193 0.00000 320 8.2690 0.00000 321 8.2724 0.00000 322 8.3267 0.00000 323 8.3482 0.00000 324 8.4257 0.00000 325 8.4480 0.00000 326 8.4639 0.00000 327 8.5032 0.00000 328 8.5493 0.00000 329 8.5778 0.00000 330 8.6555 0.00000 331 8.6615 0.00000 332 8.6892 0.00000 333 8.6965 0.00000 334 8.7292 0.00000 335 8.7319 0.00000 336 8.7730 0.00000 337 8.8259 0.00000 338 8.8298 0.00000 339 8.9134 0.00000 340 8.9183 0.00000 341 8.9348 0.00000 342 8.9930 0.00000 343 8.9979 0.00000 344 9.0063 0.00000 345 9.0402 0.00000 346 9.0649 0.00000 347 9.1295 0.00000 348 9.1529 0.00000 349 9.1622 0.00000 350 9.2042 0.00000 351 9.2338 0.00000 352 9.3109 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9589 2.00000 2 -27.9589 2.00000 3 -27.6938 2.00000 4 -27.6938 2.00000 5 -27.5440 2.00000 6 -27.5440 2.00000 7 -27.5377 2.00000 8 -27.5377 2.00000 9 -23.4242 2.00000 10 -23.4157 2.00000 11 -23.3594 2.00000 12 -23.3539 2.00000 13 -23.1524 2.00000 14 -23.1461 2.00000 15 -23.0885 2.00000 16 -23.0851 2.00000 17 -19.8662 2.00000 18 -19.8279 2.00000 19 -19.8163 2.00000 20 -19.7844 2.00000 21 -19.7567 2.00000 22 -19.7377 2.00000 23 -19.7314 2.00000 24 -19.7254 2.00000 25 -19.6526 2.00000 26 -19.6510 2.00000 27 -19.6140 2.00000 28 -19.5967 2.00000 29 -19.5812 2.00000 30 -19.5719 2.00000 31 -19.5676 2.00000 32 -19.5614 2.00000 33 -19.5112 2.00000 34 -19.5109 2.00000 35 -19.4703 2.00000 36 -19.4699 2.00000 37 -19.2693 2.00000 38 -19.2279 2.00000 39 -19.1896 2.00000 40 -19.1821 2.00000 41 -19.1789 2.00000 42 -19.1772 2.00000 43 -19.1724 2.00000 44 -19.1488 2.00000 45 -19.1432 2.00000 46 -19.1379 2.00000 47 -19.0790 2.00000 48 -19.0573 2.00000 49 -19.0557 2.00000 50 -19.0249 2.00000 51 -18.9944 2.00000 52 -18.9648 2.00000 53 -18.9616 2.00000 54 -18.9573 2.00000 55 -18.9049 2.00000 56 -18.8966 2.00000 57 -18.8934 2.00000 58 -18.8908 2.00000 59 -18.8483 2.00000 60 -18.8276 2.00000 61 -18.7890 2.00000 62 -18.7654 2.00000 63 -13.4030 2.00000 64 -13.4030 2.00000 65 -12.8188 2.00000 66 -12.8182 2.00000 67 -12.7617 2.00000 68 -12.7609 2.00000 69 -12.6700 2.00000 70 -12.6696 2.00000 71 -11.4790 2.00000 72 -11.4787 2.00000 73 -11.4650 2.00000 74 -11.4642 2.00000 75 -11.4304 2.00000 76 -11.4303 2.00000 77 -11.2282 2.00000 78 -11.2281 2.00000 79 -11.1983 2.00000 80 -11.1978 2.00000 81 -11.1854 2.00000 82 -11.1848 2.00000 83 -11.1240 2.00000 84 -11.1238 2.00000 85 -11.0937 2.00000 86 -11.0937 2.00000 87 -11.0627 2.00000 88 -11.0627 2.00000 89 -11.0412 2.00000 90 -11.0409 2.00000 91 -11.0346 2.00000 92 -11.0344 2.00000 93 -11.0215 2.00000 94 -11.0215 2.00000 95 -9.4289 2.00000 96 -9.3091 2.00000 97 -9.2257 2.00000 98 -9.1112 2.00000 99 -9.0199 2.00000 100 -8.9203 2.00000 101 -8.8004 2.00000 102 -8.7118 2.00000 103 -7.9278 2.00000 104 -7.8242 2.00000 105 -7.7590 2.00000 106 -7.6568 2.00000 107 -7.6542 2.00000 108 -7.6308 2.00000 109 -7.6079 2.00000 110 -7.6040 2.00000 111 -7.5409 2.00000 112 -7.5379 2.00000 113 -7.4432 2.00000 114 -7.4315 2.00000 115 -7.4118 2.00000 116 -7.3847 2.00000 117 -7.3795 2.00000 118 -7.3733 2.00000 119 -7.3206 2.00000 120 -7.3205 2.00000 121 -7.2825 2.00000 122 -7.2596 2.00000 123 -7.1426 2.00000 124 -7.0661 2.00000 125 -7.0100 2.00000 126 -7.0018 2.00000 127 -6.9605 2.00000 128 -6.9228 2.00000 129 -6.7259 2.00000 130 -6.7203 2.00000 131 -6.6857 2.00000 132 -6.6395 2.00000 133 -6.5953 2.00000 134 -6.5902 2.00000 135 -6.5290 2.00000 136 -6.4657 2.00000 137 -6.4163 2.00000 138 -6.3864 2.00000 139 -6.3029 2.00000 140 -6.2498 2.00000 141 -6.2197 2.00000 142 -6.2148 2.00000 143 -6.0780 2.00000 144 -6.0765 2.00000 145 -5.9672 2.00000 146 -5.9549 2.00000 147 -5.7516 2.00000 148 -5.7329 2.00000 149 -5.3094 2.00000 150 -5.2878 2.00000 151 -5.1750 2.00000 152 -5.1275 2.00000 153 -4.9049 2.00000 154 -4.8799 2.00000 155 -4.8507 2.00000 156 -4.7804 2.00000 157 -4.7248 2.00000 158 -4.6901 2.00000 159 -4.5323 2.00000 160 -4.5135 2.00000 161 -4.4512 2.00000 162 -4.4347 2.00000 163 -4.3772 2.00000 164 -4.3725 2.00000 165 -4.3105 2.00000 166 -4.3018 2.00000 167 -4.1532 2.00000 168 -4.1273 2.00000 169 -3.7798 2.00000 170 -3.7639 2.00000 171 -3.7122 2.00000 172 -3.6551 2.00000 173 -3.6217 2.00000 174 -3.5753 2.00000 175 -3.5549 2.00000 176 -3.4918 2.00000 177 -3.4724 2.00000 178 -3.4363 2.00000 179 -3.3669 2.00000 180 -3.3660 2.00000 181 -3.2692 2.00000 182 -3.2556 2.00000 183 -3.2385 2.00000 184 -3.2148 2.00000 185 -3.1743 2.00000 186 -3.1603 2.00000 187 -3.1555 2.00000 188 -3.1468 2.00000 189 -3.1125 2.00000 190 -3.0822 2.00000 191 -3.0482 2.00000 192 -2.9646 2.00000 193 -2.9584 2.00000 194 -2.9216 2.00000 195 -2.9113 2.00000 196 -2.8920 2.00000 197 -2.8702 2.00000 198 -2.8393 2.00000 199 -2.8030 2.00000 200 -2.7545 2.00000 201 -2.6904 2.00000 202 -2.6848 2.00000 203 -2.6079 2.00000 204 -2.5856 2.00000 205 -2.5642 2.00000 206 -2.5585 2.00000 207 -2.5145 2.00000 208 -2.5015 2.00000 209 -2.4231 2.00000 210 -2.3904 2.00000 211 -2.2834 2.00000 212 -2.2821 2.00000 213 -2.2085 2.00000 214 -2.1947 2.00000 215 -2.1703 2.00000 216 -2.1297 2.00000 217 -2.1220 2.00000 218 -2.0892 2.00000 219 -2.0827 2.00000 220 -2.0246 2.00000 221 -1.9545 2.00000 222 -1.9364 2.00000 223 -1.8701 2.00000 224 -1.7957 2.00000 225 -1.7596 2.00000 226 -1.7596 2.00000 227 -1.7180 2.00000 228 -1.7071 2.00000 229 -1.5667 2.00000 230 -1.5667 2.00000 231 -1.5172 2.00000 232 -1.5140 2.00000 233 -1.4911 2.00000 234 -1.4501 2.00000 235 -1.3530 2.00000 236 -1.3430 2.00000 237 -1.2865 2.00000 238 -1.2459 2.00000 239 -1.2397 2.00000 240 -1.1802 2.00000 241 -1.1784 2.00000 242 -1.1554 2.00000 243 -1.1479 2.00000 244 -1.1265 2.00000 245 -1.1122 2.00000 246 -1.0895 2.00000 247 -1.0841 2.00000 248 -1.0628 2.00000 249 -1.0119 2.00000 250 -1.0028 2.00000 251 -0.9964 2.00000 252 -0.9850 2.00000 253 -0.9718 2.00000 254 -0.9591 2.00000 255 -0.9114 2.00000 256 -0.9107 2.00000 257 -0.8961 2.00000 258 -0.8851 2.00000 259 -0.8657 2.00000 260 -0.8466 2.00000 261 -0.8426 2.00000 262 -0.8282 2.00000 263 -0.7928 2.00000 264 -0.7838 2.00000 265 -0.7785 2.00000 266 -0.7657 2.00000 267 -0.7580 2.00000 268 -0.7454 2.00000 269 -0.7137 2.00000 270 -0.7097 2.00000 271 -0.6822 2.00000 272 -0.6345 2.00000 273 -0.6326 2.00000 274 -0.6007 2.00000 275 -0.5686 2.00000 276 -0.5578 2.00000 277 -0.5480 2.00000 278 -0.5150 2.00000 279 -0.3153 2.00000 280 -0.3079 2.00000 281 5.0616 0.00000 282 5.1900 0.00000 283 6.1302 0.00000 284 6.2366 0.00000 285 6.5019 0.00000 286 6.6855 0.00000 287 6.6980 0.00000 288 6.7404 0.00000 289 6.9222 0.00000 290 6.9994 0.00000 291 7.1516 0.00000 292 7.2186 0.00000 293 7.2884 0.00000 294 7.3029 0.00000 295 7.3312 0.00000 296 7.3339 0.00000 297 7.3972 0.00000 298 7.5277 0.00000 299 7.5542 0.00000 300 7.6096 0.00000 301 7.6373 0.00000 302 7.6497 0.00000 303 7.7193 0.00000 304 7.7606 0.00000 305 7.7761 0.00000 306 7.8296 0.00000 307 7.9084 0.00000 308 7.9234 0.00000 309 7.9394 0.00000 310 7.9633 0.00000 311 7.9800 0.00000 312 8.0206 0.00000 313 8.0671 0.00000 314 8.0824 0.00000 315 8.1251 0.00000 316 8.1451 0.00000 317 8.1650 0.00000 318 8.2276 0.00000 319 8.2408 0.00000 320 8.2595 0.00000 321 8.3326 0.00000 322 8.3844 0.00000 323 8.3882 0.00000 324 8.4391 0.00000 325 8.4522 0.00000 326 8.4943 0.00000 327 8.5037 0.00000 328 8.5175 0.00000 329 8.5618 0.00000 330 8.5683 0.00000 331 8.5993 0.00000 332 8.6491 0.00000 333 8.6664 0.00000 334 8.6917 0.00000 335 8.7296 0.00000 336 8.7673 0.00000 337 8.8119 0.00000 338 8.8652 0.00000 339 8.8983 0.00000 340 8.9224 0.00000 341 8.9644 0.00000 342 8.9828 0.00000 343 8.9954 0.00000 344 9.0353 0.00000 345 9.0444 0.00000 346 9.0643 0.00000 347 9.1286 0.00000 348 9.1668 0.00000 349 9.1945 0.00000 350 9.1974 0.00000 351 9.2423 0.00000 352 9.2551 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9589 2.00000 2 -27.9589 2.00000 3 -27.6938 2.00000 4 -27.6938 2.00000 5 -27.5441 2.00000 6 -27.5440 2.00000 7 -27.5378 2.00000 8 -27.5376 2.00000 9 -23.4234 2.00000 10 -23.4165 2.00000 11 -23.3603 2.00000 12 -23.3531 2.00000 13 -23.1530 2.00000 14 -23.1456 2.00000 15 -23.0880 2.00000 16 -23.0857 2.00000 17 -19.8669 2.00000 18 -19.8293 2.00000 19 -19.8155 2.00000 20 -19.7791 2.00000 21 -19.7513 2.00000 22 -19.7382 2.00000 23 -19.7368 2.00000 24 -19.7305 2.00000 25 -19.6575 2.00000 26 -19.6479 2.00000 27 -19.6137 2.00000 28 -19.5906 2.00000 29 -19.5818 2.00000 30 -19.5772 2.00000 31 -19.5657 2.00000 32 -19.5611 2.00000 33 -19.5131 2.00000 34 -19.5093 2.00000 35 -19.4709 2.00000 36 -19.4695 2.00000 37 -19.2666 2.00000 38 -19.2299 2.00000 39 -19.1933 2.00000 40 -19.1836 2.00000 41 -19.1808 2.00000 42 -19.1790 2.00000 43 -19.1697 2.00000 44 -19.1469 2.00000 45 -19.1439 2.00000 46 -19.1378 2.00000 47 -19.0672 2.00000 48 -19.0606 2.00000 49 -19.0512 2.00000 50 -19.0340 2.00000 51 -18.9964 2.00000 52 -18.9643 2.00000 53 -18.9611 2.00000 54 -18.9572 2.00000 55 -18.9056 2.00000 56 -18.8961 2.00000 57 -18.8938 2.00000 58 -18.8901 2.00000 59 -18.8481 2.00000 60 -18.8277 2.00000 61 -18.7891 2.00000 62 -18.7654 2.00000 63 -13.4038 2.00000 64 -13.4022 2.00000 65 -12.8215 2.00000 66 -12.8155 2.00000 67 -12.7623 2.00000 68 -12.7600 2.00000 69 -12.6718 2.00000 70 -12.6679 2.00000 71 -11.4794 2.00000 72 -11.4784 2.00000 73 -11.4648 2.00000 74 -11.4644 2.00000 75 -11.4305 2.00000 76 -11.4302 2.00000 77 -11.2288 2.00000 78 -11.2275 2.00000 79 -11.1990 2.00000 80 -11.1962 2.00000 81 -11.1863 2.00000 82 -11.1853 2.00000 83 -11.1288 2.00000 84 -11.1179 2.00000 85 -11.0973 2.00000 86 -11.0918 2.00000 87 -11.0646 2.00000 88 -11.0608 2.00000 89 -11.0434 2.00000 90 -11.0368 2.00000 91 -11.0366 2.00000 92 -11.0340 2.00000 93 -11.0219 2.00000 94 -11.0212 2.00000 95 -9.4446 2.00000 96 -9.2614 2.00000 97 -9.2331 2.00000 98 -9.0844 2.00000 99 -9.0737 2.00000 100 -8.8942 2.00000 101 -8.8814 2.00000 102 -8.6484 2.00000 103 -7.9346 2.00000 104 -7.8032 2.00000 105 -7.7661 2.00000 106 -7.6918 2.00000 107 -7.6455 2.00000 108 -7.6323 2.00000 109 -7.6253 2.00000 110 -7.5932 2.00000 111 -7.5624 2.00000 112 -7.4689 2.00000 113 -7.4567 2.00000 114 -7.4327 2.00000 115 -7.4231 2.00000 116 -7.3958 2.00000 117 -7.3702 2.00000 118 -7.3603 2.00000 119 -7.3011 2.00000 120 -7.3007 2.00000 121 -7.2967 2.00000 122 -7.2832 2.00000 123 -7.1810 2.00000 124 -7.0688 2.00000 125 -7.0027 2.00000 126 -6.9756 2.00000 127 -6.9602 2.00000 128 -6.8822 2.00000 129 -6.7952 2.00000 130 -6.7624 2.00000 131 -6.6332 2.00000 132 -6.6306 2.00000 133 -6.5988 2.00000 134 -6.5655 2.00000 135 -6.5353 2.00000 136 -6.4785 2.00000 137 -6.4220 2.00000 138 -6.3845 2.00000 139 -6.3161 2.00000 140 -6.2355 2.00000 141 -6.2188 2.00000 142 -6.2096 2.00000 143 -6.0875 2.00000 144 -6.0702 2.00000 145 -5.9775 2.00000 146 -5.9416 2.00000 147 -5.7434 2.00000 148 -5.7422 2.00000 149 -5.3332 2.00000 150 -5.2419 2.00000 151 -5.2010 2.00000 152 -5.1217 2.00000 153 -4.9122 2.00000 154 -4.9062 2.00000 155 -4.8004 2.00000 156 -4.7906 2.00000 157 -4.7370 2.00000 158 -4.6514 2.00000 159 -4.5853 2.00000 160 -4.5062 2.00000 161 -4.4655 2.00000 162 -4.4035 2.00000 163 -4.3827 2.00000 164 -4.3413 2.00000 165 -4.3357 2.00000 166 -4.3142 2.00000 167 -4.1595 2.00000 168 -4.1240 2.00000 169 -3.7961 2.00000 170 -3.7396 2.00000 171 -3.7331 2.00000 172 -3.6568 2.00000 173 -3.6094 2.00000 174 -3.5999 2.00000 175 -3.5061 2.00000 176 -3.4959 2.00000 177 -3.4879 2.00000 178 -3.4134 2.00000 179 -3.3803 2.00000 180 -3.3745 2.00000 181 -3.2954 2.00000 182 -3.2561 2.00000 183 -3.2347 2.00000 184 -3.2157 2.00000 185 -3.1964 2.00000 186 -3.1473 2.00000 187 -3.1414 2.00000 188 -3.1361 2.00000 189 -3.0977 2.00000 190 -3.0819 2.00000 191 -3.0513 2.00000 192 -2.9915 2.00000 193 -2.9608 2.00000 194 -2.9348 2.00000 195 -2.8772 2.00000 196 -2.8764 2.00000 197 -2.8761 2.00000 198 -2.8322 2.00000 199 -2.7801 2.00000 200 -2.7603 2.00000 201 -2.7051 2.00000 202 -2.6596 2.00000 203 -2.6017 2.00000 204 -2.5786 2.00000 205 -2.5648 2.00000 206 -2.5635 2.00000 207 -2.5581 2.00000 208 -2.4863 2.00000 209 -2.4351 2.00000 210 -2.3839 2.00000 211 -2.3059 2.00000 212 -2.2583 2.00000 213 -2.1935 2.00000 214 -2.1925 2.00000 215 -2.1632 2.00000 216 -2.1542 2.00000 217 -2.1503 2.00000 218 -2.0923 2.00000 219 -2.0100 2.00000 220 -1.9918 2.00000 221 -1.9848 2.00000 222 -1.9482 2.00000 223 -1.9032 2.00000 224 -1.7895 2.00000 225 -1.7650 2.00000 226 -1.7564 2.00000 227 -1.7539 2.00000 228 -1.6955 2.00000 229 -1.5683 2.00000 230 -1.5541 2.00000 231 -1.5158 2.00000 232 -1.5062 2.00000 233 -1.4905 2.00000 234 -1.4452 2.00000 235 -1.3615 2.00000 236 -1.3365 2.00000 237 -1.2839 2.00000 238 -1.2458 2.00000 239 -1.2375 2.00000 240 -1.2220 2.00000 241 -1.1921 2.00000 242 -1.1660 2.00000 243 -1.1411 2.00000 244 -1.1222 2.00000 245 -1.0959 2.00000 246 -1.0945 2.00000 247 -1.0347 2.00000 248 -1.0334 2.00000 249 -1.0325 2.00000 250 -1.0223 2.00000 251 -0.9994 2.00000 252 -0.9845 2.00000 253 -0.9825 2.00000 254 -0.9331 2.00000 255 -0.9162 2.00000 256 -0.9077 2.00000 257 -0.9020 2.00000 258 -0.8895 2.00000 259 -0.8797 2.00000 260 -0.8507 2.00000 261 -0.8457 2.00000 262 -0.8408 2.00000 263 -0.8018 2.00000 264 -0.7990 2.00000 265 -0.7924 2.00000 266 -0.7430 2.00000 267 -0.7413 2.00000 268 -0.7287 2.00000 269 -0.7078 2.00000 270 -0.7022 2.00000 271 -0.6839 2.00000 272 -0.6442 2.00000 273 -0.6402 2.00000 274 -0.5974 2.00000 275 -0.5803 2.00000 276 -0.5602 2.00000 277 -0.5501 2.00000 278 -0.5068 2.00000 279 -0.3130 2.00000 280 -0.3038 2.00000 281 5.2587 0.00000 282 5.4219 0.00000 283 5.4470 0.00000 284 6.0293 0.00000 285 6.6408 0.00000 286 6.6615 0.00000 287 6.8776 0.00000 288 6.9378 0.00000 289 7.0348 0.00000 290 7.0764 0.00000 291 7.1391 0.00000 292 7.1724 0.00000 293 7.3202 0.00000 294 7.3236 0.00000 295 7.3602 0.00000 296 7.3895 0.00000 297 7.3903 0.00000 298 7.4523 0.00000 299 7.4532 0.00000 300 7.5498 0.00000 301 7.6288 0.00000 302 7.7219 0.00000 303 7.7451 0.00000 304 7.8304 0.00000 305 7.8319 0.00000 306 7.8337 0.00000 307 7.8947 0.00000 308 7.8959 0.00000 309 7.9122 0.00000 310 7.9828 0.00000 311 8.0038 0.00000 312 8.0273 0.00000 313 8.0590 0.00000 314 8.0860 0.00000 315 8.1082 0.00000 316 8.1178 0.00000 317 8.1532 0.00000 318 8.1552 0.00000 319 8.1586 0.00000 320 8.2460 0.00000 321 8.2853 0.00000 322 8.3298 0.00000 323 8.3954 0.00000 324 8.4447 0.00000 325 8.4454 0.00000 326 8.5227 0.00000 327 8.5262 0.00000 328 8.5266 0.00000 329 8.5456 0.00000 330 8.6095 0.00000 331 8.6760 0.00000 332 8.6844 0.00000 333 8.7125 0.00000 334 8.7433 0.00000 335 8.7597 0.00000 336 8.7689 0.00000 337 8.7799 0.00000 338 8.8053 0.00000 339 8.8302 0.00000 340 8.8360 0.00000 341 8.9165 0.00000 342 8.9456 0.00000 343 8.9480 0.00000 344 9.0102 0.00000 345 9.0237 0.00000 346 9.0822 0.00000 347 9.0823 0.00000 348 9.1427 0.00000 349 9.1681 0.00000 350 9.1723 0.00000 351 9.2214 0.00000 352 9.2473 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9589 2.00000 2 -27.9589 2.00000 3 -27.6938 2.00000 4 -27.6938 2.00000 5 -27.5440 2.00000 6 -27.5440 2.00000 7 -27.5378 2.00000 8 -27.5376 2.00000 9 -23.4245 2.00000 10 -23.4145 2.00000 11 -23.3584 2.00000 12 -23.3546 2.00000 13 -23.1523 2.00000 14 -23.1471 2.00000 15 -23.0892 2.00000 16 -23.0847 2.00000 17 -19.8790 2.00000 18 -19.8360 2.00000 19 -19.8179 2.00000 20 -19.7629 2.00000 21 -19.7494 2.00000 22 -19.7493 2.00000 23 -19.7261 2.00000 24 -19.7227 2.00000 25 -19.6575 2.00000 26 -19.6465 2.00000 27 -19.6104 2.00000 28 -19.6026 2.00000 29 -19.5974 2.00000 30 -19.5708 2.00000 31 -19.5534 2.00000 32 -19.5530 2.00000 33 -19.5129 2.00000 34 -19.5091 2.00000 35 -19.4739 2.00000 36 -19.4691 2.00000 37 -19.2651 2.00000 38 -19.2241 2.00000 39 -19.1884 2.00000 40 -19.1824 2.00000 41 -19.1764 2.00000 42 -19.1742 2.00000 43 -19.1728 2.00000 44 -19.1442 2.00000 45 -19.1416 2.00000 46 -19.1395 2.00000 47 -19.0795 2.00000 48 -19.0734 2.00000 49 -19.0528 2.00000 50 -19.0231 2.00000 51 -18.9916 2.00000 52 -18.9688 2.00000 53 -18.9611 2.00000 54 -18.9610 2.00000 55 -18.9048 2.00000 56 -18.8987 2.00000 57 -18.8972 2.00000 58 -18.8918 2.00000 59 -18.8473 2.00000 60 -18.8260 2.00000 61 -18.7891 2.00000 62 -18.7658 2.00000 63 -13.4055 2.00000 64 -13.4050 2.00000 65 -12.8231 2.00000 66 -12.8176 2.00000 67 -12.7542 2.00000 68 -12.7534 2.00000 69 -12.6722 2.00000 70 -12.6670 2.00000 71 -11.4800 2.00000 72 -11.4792 2.00000 73 -11.4659 2.00000 74 -11.4639 2.00000 75 -11.4349 2.00000 76 -11.4343 2.00000 77 -11.2277 2.00000 78 -11.2264 2.00000 79 -11.2001 2.00000 80 -11.1955 2.00000 81 -11.1857 2.00000 82 -11.1849 2.00000 83 -11.1300 2.00000 84 -11.1192 2.00000 85 -11.0976 2.00000 86 -11.0905 2.00000 87 -11.0644 2.00000 88 -11.0606 2.00000 89 -11.0421 2.00000 90 -11.0372 2.00000 91 -11.0368 2.00000 92 -11.0349 2.00000 93 -11.0221 2.00000 94 -11.0202 2.00000 95 -9.3892 2.00000 96 -9.1949 2.00000 97 -9.1902 2.00000 98 -9.1426 2.00000 99 -8.9976 2.00000 100 -8.9466 2.00000 101 -8.9317 2.00000 102 -8.7761 2.00000 103 -7.9064 2.00000 104 -7.8550 2.00000 105 -7.8171 2.00000 106 -7.6792 2.00000 107 -7.6782 2.00000 108 -7.6533 2.00000 109 -7.5832 2.00000 110 -7.5531 2.00000 111 -7.5461 2.00000 112 -7.5096 2.00000 113 -7.4620 2.00000 114 -7.4514 2.00000 115 -7.4354 2.00000 116 -7.4296 2.00000 117 -7.3506 2.00000 118 -7.3464 2.00000 119 -7.3403 2.00000 120 -7.3061 2.00000 121 -7.2550 2.00000 122 -7.2159 2.00000 123 -7.1595 2.00000 124 -7.0959 2.00000 125 -7.0426 2.00000 126 -6.9303 2.00000 127 -6.8860 2.00000 128 -6.8858 2.00000 129 -6.7513 2.00000 130 -6.7140 2.00000 131 -6.7088 2.00000 132 -6.6469 2.00000 133 -6.5822 2.00000 134 -6.5530 2.00000 135 -6.5368 2.00000 136 -6.4681 2.00000 137 -6.3559 2.00000 138 -6.3351 2.00000 139 -6.3178 2.00000 140 -6.2777 2.00000 141 -6.2708 2.00000 142 -6.1581 2.00000 143 -6.1454 2.00000 144 -6.1215 2.00000 145 -5.9684 2.00000 146 -5.9497 2.00000 147 -5.7538 2.00000 148 -5.7200 2.00000 149 -5.3314 2.00000 150 -5.2495 2.00000 151 -5.1389 2.00000 152 -5.1134 2.00000 153 -4.9497 2.00000 154 -4.8877 2.00000 155 -4.8179 2.00000 156 -4.7869 2.00000 157 -4.7745 2.00000 158 -4.6294 2.00000 159 -4.5503 2.00000 160 -4.5069 2.00000 161 -4.4740 2.00000 162 -4.4446 2.00000 163 -4.4149 2.00000 164 -4.3392 2.00000 165 -4.3021 2.00000 166 -4.2737 2.00000 167 -4.2349 2.00000 168 -4.2105 2.00000 169 -3.7892 2.00000 170 -3.7559 2.00000 171 -3.7538 2.00000 172 -3.6023 2.00000 173 -3.5803 2.00000 174 -3.5496 2.00000 175 -3.4494 2.00000 176 -3.4034 2.00000 177 -3.3977 2.00000 178 -3.3433 2.00000 179 -3.3356 2.00000 180 -3.3203 2.00000 181 -3.3140 2.00000 182 -3.2336 2.00000 183 -3.2156 2.00000 184 -3.2147 2.00000 185 -3.1700 2.00000 186 -3.1670 2.00000 187 -3.1581 2.00000 188 -3.1211 2.00000 189 -3.1149 2.00000 190 -3.0779 2.00000 191 -3.0754 2.00000 192 -3.0710 2.00000 193 -2.9989 2.00000 194 -2.9732 2.00000 195 -2.9369 2.00000 196 -2.9089 2.00000 197 -2.8827 2.00000 198 -2.8550 2.00000 199 -2.8176 2.00000 200 -2.7848 2.00000 201 -2.7231 2.00000 202 -2.6448 2.00000 203 -2.6307 2.00000 204 -2.6215 2.00000 205 -2.6190 2.00000 206 -2.6127 2.00000 207 -2.5543 2.00000 208 -2.5310 2.00000 209 -2.4113 2.00000 210 -2.3964 2.00000 211 -2.2772 2.00000 212 -2.2341 2.00000 213 -2.2192 2.00000 214 -2.1901 2.00000 215 -2.1629 2.00000 216 -2.1422 2.00000 217 -2.1339 2.00000 218 -2.0510 2.00000 219 -1.9979 2.00000 220 -1.9456 2.00000 221 -1.9308 2.00000 222 -1.9062 2.00000 223 -1.8868 2.00000 224 -1.8206 2.00000 225 -1.7425 2.00000 226 -1.7399 2.00000 227 -1.7299 2.00000 228 -1.7233 2.00000 229 -1.5533 2.00000 230 -1.5472 2.00000 231 -1.5173 2.00000 232 -1.5097 2.00000 233 -1.5003 2.00000 234 -1.4619 2.00000 235 -1.3751 2.00000 236 -1.3573 2.00000 237 -1.2803 2.00000 238 -1.2736 2.00000 239 -1.2399 2.00000 240 -1.1839 2.00000 241 -1.1746 2.00000 242 -1.1378 2.00000 243 -1.1267 2.00000 244 -1.1266 2.00000 245 -1.1198 2.00000 246 -1.0785 2.00000 247 -1.0642 2.00000 248 -1.0492 2.00000 249 -1.0332 2.00000 250 -1.0200 2.00000 251 -0.9800 2.00000 252 -0.9776 2.00000 253 -0.9368 2.00000 254 -0.9301 2.00000 255 -0.9292 2.00000 256 -0.9060 2.00000 257 -0.9028 2.00000 258 -0.8900 2.00000 259 -0.8885 2.00000 260 -0.8736 2.00000 261 -0.8556 2.00000 262 -0.8513 2.00000 263 -0.8215 2.00000 264 -0.8182 2.00000 265 -0.8144 2.00000 266 -0.7662 2.00000 267 -0.7485 2.00000 268 -0.7332 2.00000 269 -0.7169 2.00000 270 -0.7051 2.00000 271 -0.6788 2.00000 272 -0.6486 2.00000 273 -0.6294 2.00000 274 -0.6236 2.00000 275 -0.5901 2.00000 276 -0.5634 2.00000 277 -0.5613 2.00000 278 -0.5380 2.00000 279 -0.3118 2.00000 280 -0.2906 2.00000 281 5.2984 0.00000 282 5.4603 0.00000 283 6.2639 0.00000 284 6.2737 0.00000 285 6.3763 0.00000 286 6.4802 0.00000 287 6.6866 0.00000 288 6.8206 0.00000 289 6.8287 0.00000 290 6.8788 0.00000 291 7.0244 0.00000 292 7.0886 0.00000 293 7.1060 0.00000 294 7.1838 0.00000 295 7.2827 0.00000 296 7.2831 0.00000 297 7.3135 0.00000 298 7.3825 0.00000 299 7.3879 0.00000 300 7.6186 0.00000 301 7.6191 0.00000 302 7.6241 0.00000 303 7.7559 0.00000 304 7.7593 0.00000 305 7.7740 0.00000 306 7.8358 0.00000 307 7.8818 0.00000 308 7.9555 0.00000 309 8.0069 0.00000 310 8.0488 0.00000 311 8.0495 0.00000 312 8.0523 0.00000 313 8.0958 0.00000 314 8.1067 0.00000 315 8.1204 0.00000 316 8.2228 0.00000 317 8.2356 0.00000 318 8.2707 0.00000 319 8.2773 0.00000 320 8.2920 0.00000 321 8.3765 0.00000 322 8.4103 0.00000 323 8.4323 0.00000 324 8.4522 0.00000 325 8.4773 0.00000 326 8.4979 0.00000 327 8.5125 0.00000 328 8.5957 0.00000 329 8.6037 0.00000 330 8.6216 0.00000 331 8.6521 0.00000 332 8.7391 0.00000 333 8.7722 0.00000 334 8.7891 0.00000 335 8.8060 0.00000 336 8.8200 0.00000 337 8.8625 0.00000 338 8.8859 0.00000 339 8.8882 0.00000 340 8.9044 0.00000 341 8.9258 0.00000 342 8.9478 0.00000 343 8.9717 0.00000 344 8.9969 0.00000 345 9.0865 0.00000 346 9.1060 0.00000 347 9.1209 0.00000 348 9.1234 0.00000 349 9.1319 0.00000 350 9.1502 0.00000 351 9.2391 0.00000 352 9.2439 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9589 2.00000 2 -27.9589 2.00000 3 -27.6938 2.00000 4 -27.6938 2.00000 5 -27.5440 2.00000 6 -27.5440 2.00000 7 -27.5377 2.00000 8 -27.5377 2.00000 9 -23.4238 2.00000 10 -23.4153 2.00000 11 -23.3593 2.00000 12 -23.3537 2.00000 13 -23.1529 2.00000 14 -23.1466 2.00000 15 -23.0887 2.00000 16 -23.0853 2.00000 17 -19.8783 2.00000 18 -19.8372 2.00000 19 -19.8181 2.00000 20 -19.7650 2.00000 21 -19.7455 2.00000 22 -19.7449 2.00000 23 -19.7279 2.00000 24 -19.7274 2.00000 25 -19.6531 2.00000 26 -19.6498 2.00000 27 -19.6219 2.00000 28 -19.5976 2.00000 29 -19.5863 2.00000 30 -19.5771 2.00000 31 -19.5543 2.00000 32 -19.5526 2.00000 33 -19.5113 2.00000 34 -19.5112 2.00000 35 -19.4717 2.00000 36 -19.4708 2.00000 37 -19.2626 2.00000 38 -19.2268 2.00000 39 -19.1902 2.00000 40 -19.1808 2.00000 41 -19.1789 2.00000 42 -19.1770 2.00000 43 -19.1721 2.00000 44 -19.1440 2.00000 45 -19.1417 2.00000 46 -19.1394 2.00000 47 -19.0765 2.00000 48 -19.0607 2.00000 49 -19.0569 2.00000 50 -19.0314 2.00000 51 -18.9924 2.00000 52 -18.9692 2.00000 53 -18.9611 2.00000 54 -18.9597 2.00000 55 -18.9056 2.00000 56 -18.8996 2.00000 57 -18.8966 2.00000 58 -18.8909 2.00000 59 -18.8471 2.00000 60 -18.8262 2.00000 61 -18.7892 2.00000 62 -18.7659 2.00000 63 -13.4054 2.00000 64 -13.4051 2.00000 65 -12.8206 2.00000 66 -12.8204 2.00000 67 -12.7541 2.00000 68 -12.7534 2.00000 69 -12.6695 2.00000 70 -12.6694 2.00000 71 -11.4799 2.00000 72 -11.4795 2.00000 73 -11.4653 2.00000 74 -11.4645 2.00000 75 -11.4348 2.00000 76 -11.4345 2.00000 77 -11.2271 2.00000 78 -11.2270 2.00000 79 -11.1987 2.00000 80 -11.1982 2.00000 81 -11.1853 2.00000 82 -11.1847 2.00000 83 -11.1251 2.00000 84 -11.1249 2.00000 85 -11.0937 2.00000 86 -11.0937 2.00000 87 -11.0624 2.00000 88 -11.0624 2.00000 89 -11.0404 2.00000 90 -11.0402 2.00000 91 -11.0354 2.00000 92 -11.0353 2.00000 93 -11.0212 2.00000 94 -11.0211 2.00000 95 -9.3903 2.00000 96 -9.1941 2.00000 97 -9.1866 2.00000 98 -9.1356 2.00000 99 -9.0014 2.00000 100 -8.9549 2.00000 101 -8.9333 2.00000 102 -8.7725 2.00000 103 -7.9063 2.00000 104 -7.8572 2.00000 105 -7.8129 2.00000 106 -7.6860 2.00000 107 -7.6825 2.00000 108 -7.6178 2.00000 109 -7.5931 2.00000 110 -7.5801 2.00000 111 -7.5531 2.00000 112 -7.5362 2.00000 113 -7.4512 2.00000 114 -7.4485 2.00000 115 -7.4152 2.00000 116 -7.3828 2.00000 117 -7.3753 2.00000 118 -7.3638 2.00000 119 -7.3206 2.00000 120 -7.3021 2.00000 121 -7.2517 2.00000 122 -7.2275 2.00000 123 -7.1633 2.00000 124 -7.0970 2.00000 125 -7.0487 2.00000 126 -6.9247 2.00000 127 -6.8933 2.00000 128 -6.8745 2.00000 129 -6.7450 2.00000 130 -6.7340 2.00000 131 -6.7060 2.00000 132 -6.6621 2.00000 133 -6.5714 2.00000 134 -6.5609 2.00000 135 -6.5317 2.00000 136 -6.4860 2.00000 137 -6.3433 2.00000 138 -6.3251 2.00000 139 -6.2917 2.00000 140 -6.2876 2.00000 141 -6.2736 2.00000 142 -6.1595 2.00000 143 -6.1438 2.00000 144 -6.1339 2.00000 145 -5.9622 2.00000 146 -5.9554 2.00000 147 -5.7428 2.00000 148 -5.7307 2.00000 149 -5.3048 2.00000 150 -5.2623 2.00000 151 -5.1392 2.00000 152 -5.1356 2.00000 153 -4.9167 2.00000 154 -4.9050 2.00000 155 -4.8467 2.00000 156 -4.7857 2.00000 157 -4.7096 2.00000 158 -4.6913 2.00000 159 -4.5131 2.00000 160 -4.4883 2.00000 161 -4.4819 2.00000 162 -4.4586 2.00000 163 -4.3959 2.00000 164 -4.3829 2.00000 165 -4.3061 2.00000 166 -4.2788 2.00000 167 -4.2335 2.00000 168 -4.2098 2.00000 169 -3.8031 2.00000 170 -3.7571 2.00000 171 -3.7365 2.00000 172 -3.5812 2.00000 173 -3.5803 2.00000 174 -3.5688 2.00000 175 -3.4609 2.00000 176 -3.3929 2.00000 177 -3.3755 2.00000 178 -3.3479 2.00000 179 -3.3337 2.00000 180 -3.3302 2.00000 181 -3.3202 2.00000 182 -3.2302 2.00000 183 -3.2229 2.00000 184 -3.2061 2.00000 185 -3.1833 2.00000 186 -3.1700 2.00000 187 -3.1622 2.00000 188 -3.1111 2.00000 189 -3.1054 2.00000 190 -3.0836 2.00000 191 -3.0748 2.00000 192 -3.0475 2.00000 193 -3.0122 2.00000 194 -2.9517 2.00000 195 -2.9271 2.00000 196 -2.9164 2.00000 197 -2.8835 2.00000 198 -2.8331 2.00000 199 -2.8024 2.00000 200 -2.7845 2.00000 201 -2.7225 2.00000 202 -2.7199 2.00000 203 -2.6427 2.00000 204 -2.6282 2.00000 205 -2.6025 2.00000 206 -2.5778 2.00000 207 -2.5602 2.00000 208 -2.5563 2.00000 209 -2.4041 2.00000 210 -2.3739 2.00000 211 -2.2622 2.00000 212 -2.2526 2.00000 213 -2.1924 2.00000 214 -2.1883 2.00000 215 -2.1783 2.00000 216 -2.1538 2.00000 217 -2.1351 2.00000 218 -2.0532 2.00000 219 -2.0098 2.00000 220 -1.9482 2.00000 221 -1.9394 2.00000 222 -1.8952 2.00000 223 -1.8849 2.00000 224 -1.8186 2.00000 225 -1.7490 2.00000 226 -1.7416 2.00000 227 -1.7378 2.00000 228 -1.7332 2.00000 229 -1.5514 2.00000 230 -1.5429 2.00000 231 -1.5220 2.00000 232 -1.5077 2.00000 233 -1.4690 2.00000 234 -1.4673 2.00000 235 -1.3808 2.00000 236 -1.3520 2.00000 237 -1.2878 2.00000 238 -1.2782 2.00000 239 -1.2373 2.00000 240 -1.1881 2.00000 241 -1.1616 2.00000 242 -1.1485 2.00000 243 -1.1332 2.00000 244 -1.1288 2.00000 245 -1.1031 2.00000 246 -1.1024 2.00000 247 -1.0655 2.00000 248 -1.0296 2.00000 249 -1.0201 2.00000 250 -1.0132 2.00000 251 -0.9867 2.00000 252 -0.9848 2.00000 253 -0.9583 2.00000 254 -0.9532 2.00000 255 -0.9457 2.00000 256 -0.9123 2.00000 257 -0.8841 2.00000 258 -0.8759 2.00000 259 -0.8662 2.00000 260 -0.8655 2.00000 261 -0.8440 2.00000 262 -0.8385 2.00000 263 -0.8097 2.00000 264 -0.8088 2.00000 265 -0.7909 2.00000 266 -0.7853 2.00000 267 -0.7671 2.00000 268 -0.7618 2.00000 269 -0.7159 2.00000 270 -0.6958 2.00000 271 -0.6741 2.00000 272 -0.6681 2.00000 273 -0.6285 2.00000 274 -0.6265 2.00000 275 -0.6120 2.00000 276 -0.5655 2.00000 277 -0.5575 2.00000 278 -0.5080 2.00000 279 -0.3112 2.00000 280 -0.3052 2.00000 281 5.4688 0.00000 282 5.6948 0.00000 283 5.8430 0.00000 284 5.9165 0.00000 285 6.4345 0.00000 286 6.5019 0.00000 287 6.6427 0.00000 288 6.8157 0.00000 289 6.8223 0.00000 290 6.9271 0.00000 291 7.0838 0.00000 292 7.1047 0.00000 293 7.2267 0.00000 294 7.2630 0.00000 295 7.3048 0.00000 296 7.3461 0.00000 297 7.3823 0.00000 298 7.4759 0.00000 299 7.5301 0.00000 300 7.5653 0.00000 301 7.5996 0.00000 302 7.6184 0.00000 303 7.6440 0.00000 304 7.7762 0.00000 305 7.8139 0.00000 306 7.8785 0.00000 307 7.9197 0.00000 308 7.9318 0.00000 309 7.9445 0.00000 310 7.9778 0.00000 311 8.0549 0.00000 312 8.0782 0.00000 313 8.0841 0.00000 314 8.1003 0.00000 315 8.1596 0.00000 316 8.1886 0.00000 317 8.2167 0.00000 318 8.2331 0.00000 319 8.2533 0.00000 320 8.2554 0.00000 321 8.3838 0.00000 322 8.3974 0.00000 323 8.4119 0.00000 324 8.4467 0.00000 325 8.4801 0.00000 326 8.4957 0.00000 327 8.5226 0.00000 328 8.5593 0.00000 329 8.5802 0.00000 330 8.5849 0.00000 331 8.6424 0.00000 332 8.6699 0.00000 333 8.6952 0.00000 334 8.7473 0.00000 335 8.7650 0.00000 336 8.8139 0.00000 337 8.8256 0.00000 338 8.8428 0.00000 339 8.8906 0.00000 340 8.9144 0.00000 341 8.9368 0.00000 342 9.0102 0.00000 343 9.0771 0.00000 344 9.0796 0.00000 345 9.0960 0.00000 346 9.1036 0.00000 347 9.1516 0.00000 348 9.1782 0.00000 349 9.1790 0.00000 350 9.2075 0.00000 351 9.2252 0.00000 352 9.2642 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9589 2.00000 2 -27.9589 2.00000 3 -27.6938 2.00000 4 -27.6938 2.00000 5 -27.5440 2.00000 6 -27.5440 2.00000 7 -27.5378 2.00000 8 -27.5376 2.00000 9 -23.4230 2.00000 10 -23.4161 2.00000 11 -23.3602 2.00000 12 -23.3529 2.00000 13 -23.1534 2.00000 14 -23.1461 2.00000 15 -23.0882 2.00000 16 -23.0858 2.00000 17 -19.8784 2.00000 18 -19.8370 2.00000 19 -19.8192 2.00000 20 -19.7560 2.00000 21 -19.7487 2.00000 22 -19.7388 2.00000 23 -19.7385 2.00000 24 -19.7298 2.00000 25 -19.6544 2.00000 26 -19.6507 2.00000 27 -19.6064 2.00000 28 -19.6011 2.00000 29 -19.5976 2.00000 30 -19.5740 2.00000 31 -19.5548 2.00000 32 -19.5523 2.00000 33 -19.5127 2.00000 34 -19.5099 2.00000 35 -19.4724 2.00000 36 -19.4697 2.00000 37 -19.2599 2.00000 38 -19.2284 2.00000 39 -19.1938 2.00000 40 -19.1821 2.00000 41 -19.1803 2.00000 42 -19.1788 2.00000 43 -19.1696 2.00000 44 -19.1440 2.00000 45 -19.1408 2.00000 46 -19.1403 2.00000 47 -19.0647 2.00000 48 -19.0592 2.00000 49 -19.0589 2.00000 50 -19.0362 2.00000 51 -18.9936 2.00000 52 -18.9695 2.00000 53 -18.9620 2.00000 54 -18.9596 2.00000 55 -18.9063 2.00000 56 -18.9011 2.00000 57 -18.8951 2.00000 58 -18.8902 2.00000 59 -18.8468 2.00000 60 -18.8265 2.00000 61 -18.7892 2.00000 62 -18.7660 2.00000 63 -13.4058 2.00000 64 -13.4047 2.00000 65 -12.8228 2.00000 66 -12.8180 2.00000 67 -12.7550 2.00000 68 -12.7523 2.00000 69 -12.6721 2.00000 70 -12.6669 2.00000 71 -11.4798 2.00000 72 -11.4797 2.00000 73 -11.4667 2.00000 74 -11.4632 2.00000 75 -11.4347 2.00000 76 -11.4345 2.00000 77 -11.2277 2.00000 78 -11.2263 2.00000 79 -11.1996 2.00000 80 -11.1965 2.00000 81 -11.1859 2.00000 82 -11.1853 2.00000 83 -11.1305 2.00000 84 -11.1186 2.00000 85 -11.0971 2.00000 86 -11.0916 2.00000 87 -11.0648 2.00000 88 -11.0601 2.00000 89 -11.0423 2.00000 90 -11.0370 2.00000 91 -11.0366 2.00000 92 -11.0353 2.00000 93 -11.0221 2.00000 94 -11.0201 2.00000 95 -9.3912 2.00000 96 -9.1904 2.00000 97 -9.1854 2.00000 98 -9.1279 2.00000 99 -9.0097 2.00000 100 -8.9558 2.00000 101 -8.9393 2.00000 102 -8.7687 2.00000 103 -7.9077 2.00000 104 -7.8580 2.00000 105 -7.8106 2.00000 106 -7.6925 2.00000 107 -7.6713 2.00000 108 -7.6138 2.00000 109 -7.6062 2.00000 110 -7.5988 2.00000 111 -7.5513 2.00000 112 -7.5049 2.00000 113 -7.4488 2.00000 114 -7.4480 2.00000 115 -7.4297 2.00000 116 -7.4125 2.00000 117 -7.3456 2.00000 118 -7.3417 2.00000 119 -7.3212 2.00000 120 -7.2947 2.00000 121 -7.2569 2.00000 122 -7.2531 2.00000 123 -7.1576 2.00000 124 -7.1106 2.00000 125 -7.0393 2.00000 126 -6.9196 2.00000 127 -6.8728 2.00000 128 -6.8681 2.00000 129 -6.7612 2.00000 130 -6.7588 2.00000 131 -6.7000 2.00000 132 -6.6295 2.00000 133 -6.6111 2.00000 134 -6.5955 2.00000 135 -6.5163 2.00000 136 -6.4698 2.00000 137 -6.3235 2.00000 138 -6.3084 2.00000 139 -6.2976 2.00000 140 -6.2942 2.00000 141 -6.2749 2.00000 142 -6.1659 2.00000 143 -6.1581 2.00000 144 -6.1200 2.00000 145 -5.9764 2.00000 146 -5.9382 2.00000 147 -5.7431 2.00000 148 -5.7355 2.00000 149 -5.3152 2.00000 150 -5.2068 2.00000 151 -5.1800 2.00000 152 -5.1320 2.00000 153 -4.9230 2.00000 154 -4.9037 2.00000 155 -4.8585 2.00000 156 -4.7722 2.00000 157 -4.7611 2.00000 158 -4.6279 2.00000 159 -4.5158 2.00000 160 -4.4811 2.00000 161 -4.4739 2.00000 162 -4.4695 2.00000 163 -4.4248 2.00000 164 -4.3821 2.00000 165 -4.3032 2.00000 166 -4.2865 2.00000 167 -4.2234 2.00000 168 -4.2213 2.00000 169 -3.7952 2.00000 170 -3.7568 2.00000 171 -3.7536 2.00000 172 -3.6006 2.00000 173 -3.5752 2.00000 174 -3.5367 2.00000 175 -3.4460 2.00000 176 -3.3731 2.00000 177 -3.3677 2.00000 178 -3.3615 2.00000 179 -3.3533 2.00000 180 -3.3202 2.00000 181 -3.3015 2.00000 182 -3.2663 2.00000 183 -3.2385 2.00000 184 -3.1855 2.00000 185 -3.1733 2.00000 186 -3.1649 2.00000 187 -3.1551 2.00000 188 -3.1294 2.00000 189 -3.0898 2.00000 190 -3.0780 2.00000 191 -3.0668 2.00000 192 -3.0527 2.00000 193 -3.0000 2.00000 194 -2.9669 2.00000 195 -2.9436 2.00000 196 -2.9328 2.00000 197 -2.8930 2.00000 198 -2.8206 2.00000 199 -2.8088 2.00000 200 -2.7722 2.00000 201 -2.7211 2.00000 202 -2.7056 2.00000 203 -2.6402 2.00000 204 -2.6330 2.00000 205 -2.6036 2.00000 206 -2.5631 2.00000 207 -2.5581 2.00000 208 -2.5500 2.00000 209 -2.4408 2.00000 210 -2.3586 2.00000 211 -2.2691 2.00000 212 -2.2321 2.00000 213 -2.2033 2.00000 214 -2.1895 2.00000 215 -2.1598 2.00000 216 -2.1554 2.00000 217 -2.1500 2.00000 218 -2.0465 2.00000 219 -2.0226 2.00000 220 -1.9547 2.00000 221 -1.9311 2.00000 222 -1.8976 2.00000 223 -1.8948 2.00000 224 -1.8169 2.00000 225 -1.7707 2.00000 226 -1.7416 2.00000 227 -1.7415 2.00000 228 -1.7293 2.00000 229 -1.5444 2.00000 230 -1.5435 2.00000 231 -1.5250 2.00000 232 -1.5045 2.00000 233 -1.4674 2.00000 234 -1.4523 2.00000 235 -1.3681 2.00000 236 -1.3480 2.00000 237 -1.2809 2.00000 238 -1.2772 2.00000 239 -1.2269 2.00000 240 -1.2266 2.00000 241 -1.1873 2.00000 242 -1.1692 2.00000 243 -1.1339 2.00000 244 -1.1331 2.00000 245 -1.1137 2.00000 246 -1.1113 2.00000 247 -1.0327 2.00000 248 -1.0312 2.00000 249 -1.0265 2.00000 250 -1.0155 2.00000 251 -0.9979 2.00000 252 -0.9488 2.00000 253 -0.9390 2.00000 254 -0.9243 2.00000 255 -0.9140 2.00000 256 -0.9122 2.00000 257 -0.8989 2.00000 258 -0.8961 2.00000 259 -0.8875 2.00000 260 -0.8529 2.00000 261 -0.8507 2.00000 262 -0.8348 2.00000 263 -0.8245 2.00000 264 -0.7990 2.00000 265 -0.7918 2.00000 266 -0.7909 2.00000 267 -0.7638 2.00000 268 -0.7381 2.00000 269 -0.7241 2.00000 270 -0.7087 2.00000 271 -0.6693 2.00000 272 -0.6513 2.00000 273 -0.6426 2.00000 274 -0.6329 2.00000 275 -0.6188 2.00000 276 -0.5929 2.00000 277 -0.5457 2.00000 278 -0.5006 2.00000 279 -0.3096 2.00000 280 -0.3009 2.00000 281 5.5651 0.00000 282 5.7090 0.00000 283 5.9854 0.00000 284 6.0487 0.00000 285 6.1030 0.00000 286 6.2128 0.00000 287 6.4608 0.00000 288 6.6921 0.00000 289 7.0003 0.00000 290 7.0291 0.00000 291 7.1821 0.00000 292 7.1901 0.00000 293 7.2305 0.00000 294 7.3594 0.00000 295 7.3826 0.00000 296 7.3980 0.00000 297 7.4013 0.00000 298 7.4223 0.00000 299 7.4707 0.00000 300 7.5836 0.00000 301 7.6087 0.00000 302 7.6808 0.00000 303 7.7797 0.00000 304 7.7808 0.00000 305 7.8158 0.00000 306 7.8473 0.00000 307 7.8591 0.00000 308 7.9091 0.00000 309 7.9746 0.00000 310 8.0045 0.00000 311 8.0143 0.00000 312 8.0910 0.00000 313 8.1281 0.00000 314 8.1356 0.00000 315 8.1493 0.00000 316 8.1595 0.00000 317 8.2060 0.00000 318 8.2476 0.00000 319 8.2636 0.00000 320 8.2885 0.00000 321 8.3165 0.00000 322 8.3600 0.00000 323 8.3856 0.00000 324 8.4194 0.00000 325 8.4430 0.00000 326 8.4490 0.00000 327 8.4851 0.00000 328 8.5250 0.00000 329 8.5708 0.00000 330 8.5772 0.00000 331 8.6000 0.00000 332 8.6508 0.00000 333 8.6979 0.00000 334 8.7634 0.00000 335 8.7934 0.00000 336 8.8040 0.00000 337 8.8217 0.00000 338 8.8580 0.00000 339 8.8823 0.00000 340 8.8901 0.00000 341 8.9442 0.00000 342 8.9531 0.00000 343 8.9835 0.00000 344 9.0768 0.00000 345 9.0788 0.00000 346 9.1539 0.00000 347 9.1656 0.00000 348 9.2244 0.00000 349 9.2438 0.00000 350 9.2711 0.00000 351 9.3086 0.00000 352 9.3140 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.158 0.000 -0.001 -0.002 0.000 -0.001 -0.001 0.158 -2.165 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.718 -0.000 -0.000 -16.473 -0.000 -0.000 -0.001 -0.001 -0.000 -16.721 0.002 -0.000 -16.475 0.002 -0.002 -0.002 -0.000 0.002 -16.720 -0.000 0.002 -16.475 0.000 0.000 -16.473 -0.000 -0.000 -16.223 -0.000 -0.000 -0.001 -0.001 -0.000 -16.475 0.002 -0.000 -16.226 0.002 -0.001 -0.002 -0.000 0.002 -16.475 -0.000 0.002 -16.226 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.030 0.000 0.012 0.030 0.000 0.000 0.001 -0.001 0.001 -0.006 0.225 0.000 0.065 0.029 0.000 -0.057 -0.012 0.000 0.000 0.001 0.000 -0.001 0.000 0.000 3.451 0.000 0.000 -1.418 0.000 0.000 0.037 0.005 0.000 0.000 0.000 -0.011 0.065 0.000 3.265 0.039 0.000 -1.270 -0.023 0.000 0.000 0.029 -0.014 -0.004 -0.030 0.029 0.000 0.039 3.283 0.000 -0.023 -1.279 0.000 0.000 -0.022 -0.011 -0.006 0.000 0.000 -1.418 0.000 0.000 1.398 0.000 0.000 -0.029 -0.005 0.000 0.000 0.000 0.012 -0.057 0.000 -1.270 -0.023 0.000 1.285 0.008 0.000 0.000 -0.024 0.015 0.004 0.030 -0.012 0.000 -0.023 -1.279 0.000 0.008 1.286 0.000 0.000 0.017 0.010 0.008 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.005 0.000 0.000 -0.005 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.029 -0.022 0.000 -0.024 0.017 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.011 0.000 0.015 0.010 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.004 -0.006 0.000 0.004 0.008 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3005040 Edisp (eV): -12.76623 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.68593 1163.68593 1163.68593 Ewald -5530.18732 -8399.79590 -7210.02014 -0.00000 0.00000 391.14983 Hartree 5746.88587 3846.86846 4361.74992 -0.00002 0.00001 255.30570 E(xc) -2509.91337 -2514.41079 -2510.66742 0.00014 0.00003 1.30490 Local -8515.21672 -3956.50762 -5435.31077 0.00183 -0.00001 -620.64860 n-local -688.70647 -697.64925 -687.75259 -0.01478 -0.00022 -2.01475 augment 157.54225 170.87394 155.41825 -0.00194 -0.00012 -0.69221 Kinetic 10190.01033 10402.21761 10177.01611 0.06296 0.00171 -24.58743 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.89815 -15.07902 -13.75701 -0.00000 0.00000 0.40052 ------------------------------------------------------------------------------------- Total 0.20235 0.20335 0.36228 0.00000 0.00000 0.21797 in kB 0.21849 0.21957 0.39117 0.00000 0.00000 0.23535 external pressure = 0.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1483.85 direct lattice vectors reciprocal lattice vectors 19.784973857 0.000000000 -0.126626105 0.050573423 -0.062865364 0.004689746 9.892486929 7.953505256 -0.063313052 0.000000000 0.125730727 0.000000000 -0.874943747 0.000000000 9.435244081 0.000678723 0.000000000 0.106048538 length of vectors 19.785379064 12.693445239 9.475724638 0.080819049 0.125730727 0.106050710 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.221E-05 0.484E+02 0.127E+03 0.485E-11 -.487E+02 0.705E+00 -.136E-19 0.340E+00 0.655E-03 -.183E-05 -.147E-02 0.128E+03 -.221E-05 -.484E+02 -.127E+03 -.274E-11 0.487E+02 -.705E+00 0.136E-19 -.340E+00 -.655E-03 0.183E-05 0.147E-02 -.134E+03 0.586E-05 0.613E+02 0.134E+03 0.287E-10 -.612E+02 0.356E+00 0.000E+00 -.923E-01 0.283E-02 0.125E-05 0.600E-02 0.134E+03 -.586E-05 -.613E+02 -.134E+03 -.141E-10 0.612E+02 -.356E+00 0.000E+00 0.923E-01 -.283E-02 -.125E-05 -.600E-02 -.372E+02 -.759E+02 -.642E+02 0.367E+02 0.753E+02 0.647E+02 0.387E+00 0.599E+00 -.398E+00 -.145E-03 0.460E-02 -.511E-03 0.372E+02 -.759E+02 0.642E+02 -.367E+02 0.753E+02 -.647E+02 -.387E+00 0.599E+00 0.398E+00 0.146E-03 0.460E-02 0.510E-03 0.372E+02 0.759E+02 0.642E+02 -.367E+02 -.753E+02 -.647E+02 -.387E+00 -.599E+00 0.398E+00 0.145E-03 -.460E-02 0.511E-03 -.372E+02 0.759E+02 -.642E+02 0.367E+02 -.753E+02 0.647E+02 0.387E+00 -.599E+00 -.398E+00 -.146E-03 -.460E-02 -.510E-03 -.642E-12 -.684E-13 -.222E-11 0.267E-12 -.291E-12 0.257E-12 0.379E-28 0.000E+00 -.202E-27 0.136E-11 0.118E-11 -.203E-11 0.266E-13 0.804E-13 -.419E-14 0.432E-11 -.833E-11 0.921E-12 -.252E-28 0.000E+00 0.101E-27 0.259E-12 0.254E-12 0.160E-11 -.803E-13 -.737E-14 -.330E-13 -.188E-13 0.967E-13 -.147E-12 0.757E-28 0.000E+00 0.000E+00 -.134E-12 -.818E-13 -.134E-11 -.573E-12 -.396E-12 0.186E-11 -.229E-11 -.250E-12 -.852E-12 -.379E-28 0.000E+00 0.000E+00 -.193E-11 -.189E-12 -.108E-11 -.172E+01 0.169E+00 0.128E+01 0.158E+01 -.824E-01 -.146E+01 0.147E+00 -.103E+00 0.199E+00 -.182E-04 -.187E-03 -.247E-03 0.172E+01 0.169E+00 -.128E+01 -.158E+01 -.824E-01 0.146E+01 -.147E+00 -.103E+00 -.199E+00 0.189E-04 -.187E-03 0.247E-03 0.172E+01 -.169E+00 -.128E+01 -.158E+01 0.824E-01 0.146E+01 -.147E+00 0.103E+00 -.199E+00 0.182E-04 0.187E-03 0.247E-03 -.172E+01 -.169E+00 0.128E+01 0.158E+01 0.824E-01 -.146E+01 0.147E+00 0.103E+00 0.199E+00 -.189E-04 0.187E-03 -.247E-03 -.537E+02 0.232E+01 -.360E+01 0.524E+02 -.393E+01 0.410E+01 0.130E+01 0.160E+01 -.508E+00 0.247E-02 -.543E-03 0.291E-03 0.537E+02 0.232E+01 0.360E+01 -.524E+02 -.393E+01 -.410E+01 -.130E+01 0.160E+01 0.508E+00 -.247E-02 -.543E-03 -.291E-03 0.537E+02 -.232E+01 0.360E+01 -.524E+02 0.393E+01 -.410E+01 -.130E+01 -.160E+01 0.508E+00 -.247E-02 0.543E-03 -.291E-03 -.537E+02 -.232E+01 -.360E+01 0.524E+02 0.393E+01 0.410E+01 0.130E+01 -.160E+01 -.508E+00 0.247E-02 0.543E-03 0.291E-03 0.522E+02 0.305E+01 0.104E+02 -.549E+02 -.148E+01 -.107E+02 0.260E+01 -.157E+01 0.267E+00 -.320E-02 -.941E-03 -.863E-03 -.522E+02 0.305E+01 -.104E+02 0.549E+02 -.148E+01 0.107E+02 -.260E+01 -.157E+01 -.267E+00 0.321E-02 -.940E-03 0.863E-03 -.522E+02 -.305E+01 -.104E+02 0.549E+02 0.148E+01 0.107E+02 -.260E+01 0.157E+01 -.267E+00 0.320E-02 0.941E-03 0.863E-03 0.522E+02 -.305E+01 0.104E+02 -.549E+02 0.148E+01 -.107E+02 0.260E+01 0.157E+01 0.267E+00 -.321E-02 0.940E-03 -.863E-03 0.895E+01 -.702E-06 -.463E+02 -.929E+01 0.997E-11 0.466E+02 0.312E+00 0.542E-19 -.255E+00 0.280E-02 0.122E-05 0.301E-02 -.895E+01 0.702E-06 0.463E+02 0.929E+01 -.920E-11 -.466E+02 -.312E+00 -.542E-19 0.255E+00 -.280E-02 -.122E-05 -.301E-02 0.326E+02 -.312E-05 0.654E+02 -.332E+02 -.181E-10 -.659E+02 0.605E+00 0.542E-19 0.556E+00 0.375E-02 0.773E-06 0.224E-02 -.326E+02 0.312E-05 -.654E+02 0.332E+02 0.164E-10 0.659E+02 -.605E+00 -.542E-19 -.556E+00 -.375E-02 -.773E-06 -.224E-02 0.164E+02 -.773E+02 0.302E+02 -.167E+02 0.774E+02 -.305E+02 0.358E+00 -.615E-01 0.309E+00 -.186E-03 -.586E-05 -.262E-02 -.164E+02 -.773E+02 -.302E+02 0.167E+02 0.774E+02 0.305E+02 -.358E+00 -.615E-01 -.309E+00 0.186E-03 -.417E-05 0.262E-02 -.164E+02 0.773E+02 -.302E+02 0.167E+02 -.774E+02 0.305E+02 -.358E+00 0.615E-01 -.309E+00 0.186E-03 0.586E-05 0.262E-02 0.164E+02 0.773E+02 0.302E+02 -.167E+02 -.774E+02 -.305E+02 0.358E+00 0.615E-01 0.309E+00 -.186E-03 0.417E-05 -.262E-02 0.210E+02 -.221E+03 0.958E+02 -.308E+02 0.257E+03 -.115E+03 0.990E+01 -.359E+02 0.193E+02 0.302E-02 0.980E-05 0.108E-02 -.210E+02 -.221E+03 -.958E+02 0.308E+02 0.257E+03 0.115E+03 -.990E+01 -.359E+02 -.193E+02 -.302E-02 0.933E-05 -.108E-02 -.210E+02 0.221E+03 -.958E+02 0.308E+02 -.257E+03 0.115E+03 -.990E+01 0.359E+02 -.193E+02 -.302E-02 -.980E-05 -.108E-02 0.210E+02 0.221E+03 0.958E+02 -.308E+02 -.257E+03 -.115E+03 0.990E+01 0.359E+02 0.193E+02 0.302E-02 -.933E-05 0.108E-02 0.925E+01 0.226E+03 0.110E+03 -.173E+02 -.263E+03 -.132E+03 0.814E+01 0.366E+02 0.218E+02 0.902E-03 -.850E-03 0.214E-02 -.925E+01 0.226E+03 -.110E+03 0.173E+02 -.263E+03 0.132E+03 -.814E+01 0.366E+02 -.218E+02 -.900E-03 -.850E-03 -.214E-02 -.925E+01 -.226E+03 -.110E+03 0.173E+02 0.263E+03 0.132E+03 -.814E+01 -.366E+02 -.218E+02 -.902E-03 0.850E-03 -.214E-02 0.925E+01 -.226E+03 0.110E+03 -.173E+02 0.263E+03 -.132E+03 0.814E+01 -.366E+02 0.218E+02 0.900E-03 0.850E-03 0.214E-02 0.402E+02 0.835E+01 -.229E+03 -.551E+02 -.941E+01 0.270E+03 0.151E+02 0.108E+01 -.409E+02 0.325E-02 0.135E-02 0.518E-03 -.402E+02 0.835E+01 0.229E+03 0.551E+02 -.941E+01 -.270E+03 -.151E+02 0.108E+01 0.409E+02 -.325E-02 0.135E-02 -.518E-03 -.402E+02 -.835E+01 0.229E+03 0.551E+02 0.941E+01 -.270E+03 -.151E+02 -.108E+01 0.409E+02 -.325E-02 -.135E-02 -.518E-03 0.402E+02 -.835E+01 -.229E+03 -.551E+02 0.941E+01 0.270E+03 0.151E+02 -.108E+01 -.409E+02 0.325E-02 -.135E-02 0.518E-03 -.996E+01 -.198E+03 0.108E+03 0.152E+01 0.233E+03 -.126E+03 0.850E+01 -.342E+02 0.181E+02 -.264E-03 0.597E-03 0.169E-03 0.996E+01 -.198E+03 -.108E+03 -.152E+01 0.233E+03 0.126E+03 -.850E+01 -.342E+02 -.181E+02 0.266E-03 0.598E-03 -.169E-03 0.996E+01 0.198E+03 -.108E+03 -.152E+01 -.233E+03 0.126E+03 -.850E+01 0.342E+02 -.181E+02 0.264E-03 -.597E-03 -.169E-03 -.996E+01 0.198E+03 0.108E+03 0.152E+01 -.233E+03 -.126E+03 0.850E+01 0.342E+02 0.181E+02 -.266E-03 -.598E-03 0.169E-03 0.111E+02 0.195E+03 0.107E+03 -.221E+02 -.227E+03 -.124E+03 0.111E+02 0.316E+02 0.171E+02 0.228E-02 -.236E-02 0.227E-02 -.111E+02 0.195E+03 -.107E+03 0.221E+02 -.227E+03 0.124E+03 -.111E+02 0.316E+02 -.171E+02 -.228E-02 -.236E-02 -.227E-02 -.111E+02 -.195E+03 -.107E+03 0.221E+02 0.227E+03 0.124E+03 -.111E+02 -.316E+02 -.171E+02 -.228E-02 0.236E-02 -.227E-02 0.111E+02 -.195E+03 0.107E+03 -.221E+02 0.227E+03 -.124E+03 0.111E+02 -.316E+02 0.171E+02 0.228E-02 0.236E-02 0.227E-02 0.235E+02 -.229E+01 -.223E+03 -.361E+02 0.278E+01 0.262E+03 0.126E+02 -.459E+00 -.396E+02 0.348E-02 -.219E-02 -.342E-03 -.235E+02 -.229E+01 0.223E+03 0.361E+02 0.278E+01 -.262E+03 -.126E+02 -.459E+00 0.396E+02 -.348E-02 -.219E-02 0.342E-03 -.235E+02 0.229E+01 0.223E+03 0.361E+02 -.278E+01 -.262E+03 -.126E+02 0.459E+00 0.396E+02 -.348E-02 0.219E-02 0.342E-03 0.235E+02 0.229E+01 -.223E+03 -.361E+02 -.278E+01 0.262E+03 0.126E+02 0.459E+00 -.396E+02 0.348E-02 0.219E-02 -.342E-03 -.243E+03 -.471E+02 -.162E+02 0.283E+03 0.534E+02 0.211E+02 -.402E+02 -.637E+01 -.492E+01 0.279E-02 -.440E-04 0.290E-03 0.243E+03 -.471E+02 0.162E+02 -.283E+03 0.534E+02 -.211E+02 0.402E+02 -.637E+01 0.492E+01 -.279E-02 -.426E-04 -.290E-03 0.243E+03 0.471E+02 0.162E+02 -.283E+03 -.534E+02 -.211E+02 0.402E+02 0.637E+01 0.492E+01 -.279E-02 0.440E-04 -.290E-03 -.243E+03 0.471E+02 -.162E+02 0.283E+03 -.534E+02 0.211E+02 -.402E+02 0.637E+01 -.492E+01 0.279E-02 0.426E-04 0.290E-03 -.276E+03 0.222E+02 -.219E+00 0.324E+03 -.243E+02 0.636E+00 -.473E+02 0.198E+01 -.430E+00 -.119E-02 0.142E-03 0.145E-02 0.276E+03 0.222E+02 0.219E+00 -.324E+03 -.243E+02 -.636E+00 0.473E+02 0.198E+01 0.430E+00 0.120E-02 0.142E-03 -.145E-02 0.276E+03 -.222E+02 0.219E+00 -.324E+03 0.243E+02 -.636E+00 0.473E+02 -.198E+01 0.430E+00 0.119E-02 -.142E-03 -.145E-02 -.276E+03 -.222E+02 -.219E+00 0.324E+03 0.243E+02 0.636E+00 -.473E+02 -.198E+01 -.430E+00 -.120E-02 -.142E-03 0.145E-02 -.120E+02 -.387E-06 -.114E+03 -.205E+01 -.131E-10 0.816E+02 0.140E+02 0.542E-19 0.323E+02 -.305E-02 0.131E-06 0.525E-02 0.120E+02 0.387E-06 0.114E+03 0.205E+01 0.277E-11 -.816E+02 -.140E+02 -.542E-19 -.323E+02 0.305E-02 -.131E-06 -.525E-02 0.216E+00 0.496E-05 -.996E+02 -.444E+01 0.123E-10 0.664E+02 0.423E+01 0.000E+00 0.333E+02 0.190E-02 -.400E-06 -.417E-03 -.216E+00 -.496E-05 0.996E+02 0.444E+01 -.109E-10 -.664E+02 -.423E+01 0.000E+00 -.333E+02 -.190E-02 0.400E-06 0.417E-03 0.235E+02 0.517E+02 -.247E+01 -.279E+02 -.192E+02 -.587E+01 0.437E+01 -.325E+02 0.834E+01 -.276E-02 0.953E-03 -.114E-02 -.235E+02 0.517E+02 0.247E+01 0.279E+02 -.192E+02 0.587E+01 -.437E+01 -.325E+02 -.834E+01 0.276E-02 0.952E-03 0.114E-02 -.235E+02 -.517E+02 0.247E+01 0.279E+02 0.192E+02 0.587E+01 -.437E+01 0.325E+02 -.834E+01 0.276E-02 -.953E-03 0.114E-02 0.235E+02 -.517E+02 -.247E+01 -.279E+02 0.192E+02 -.587E+01 0.437E+01 0.325E+02 0.834E+01 -.276E-02 -.952E-03 -.114E-02 0.206E+02 -.111E+03 0.130E+03 -.585E+02 0.105E+03 -.144E+03 0.378E+02 0.513E+01 0.140E+02 -.785E-03 -.164E-02 -.430E-02 -.206E+02 -.111E+03 -.130E+03 0.585E+02 0.105E+03 0.144E+03 -.378E+02 0.513E+01 -.140E+02 0.786E-03 -.164E-02 0.430E-02 -.206E+02 0.111E+03 -.130E+03 0.585E+02 -.105E+03 0.144E+03 -.378E+02 -.513E+01 -.140E+02 0.785E-03 0.164E-02 0.430E-02 0.206E+02 0.111E+03 0.130E+03 -.585E+02 -.105E+03 -.144E+03 0.378E+02 -.513E+01 0.140E+02 -.786E-03 0.164E-02 -.430E-02 0.237E+02 0.101E+03 0.105E+03 -.598E+02 -.882E+02 -.105E+03 0.361E+02 -.132E+02 0.802E+00 0.361E-02 -.743E-03 -.280E-02 -.237E+02 0.101E+03 -.105E+03 0.598E+02 -.882E+02 0.105E+03 -.361E+02 -.132E+02 -.802E+00 -.361E-02 -.744E-03 0.280E-02 -.237E+02 -.101E+03 -.105E+03 0.598E+02 0.882E+02 0.105E+03 -.361E+02 0.132E+02 -.802E+00 -.361E-02 0.743E-03 0.280E-02 0.237E+02 -.101E+03 0.105E+03 -.598E+02 0.882E+02 -.105E+03 0.361E+02 0.132E+02 0.802E+00 0.361E-02 0.744E-03 -.280E-02 -.209E+02 0.311E+02 -.263E+02 0.433E+02 -.950E+01 0.389E+02 -.223E+02 -.217E+02 -.126E+02 0.388E-02 -.251E-02 0.130E-02 0.209E+02 0.311E+02 0.263E+02 -.433E+02 -.950E+01 -.389E+02 0.223E+02 -.217E+02 0.126E+02 -.388E-02 -.251E-02 -.130E-02 0.209E+02 -.311E+02 0.263E+02 -.433E+02 0.950E+01 -.389E+02 0.223E+02 0.217E+02 0.126E+02 -.388E-02 0.251E-02 -.130E-02 -.209E+02 -.311E+02 -.263E+02 0.433E+02 0.950E+01 0.389E+02 -.223E+02 0.217E+02 -.126E+02 0.388E-02 0.251E-02 0.130E-02 0.314E+02 0.575E-05 -.525E+02 -.597E+02 0.530E-11 0.300E+02 0.282E+02 0.000E+00 0.226E+02 0.266E-02 -.916E-06 -.981E-03 -.314E+02 -.575E-05 0.525E+02 0.597E+02 -.287E-11 -.300E+02 -.282E+02 0.000E+00 -.226E+02 -.266E-02 0.916E-06 0.981E-03 -.729E+02 -.555E-05 -.349E+02 0.807E+02 -.161E-11 0.363E+02 -.783E+01 0.169E-20 -.143E+01 0.405E-03 -.201E-07 0.383E-03 0.729E+02 0.555E-05 0.349E+02 -.807E+02 0.804E-12 -.363E+02 0.783E+01 -.169E-20 0.143E+01 -.405E-03 0.201E-07 -.383E-03 0.308E+02 -.588E-06 -.920E+02 -.347E+02 -.270E-11 0.995E+02 0.393E+01 0.000E+00 -.748E+01 0.413E-03 0.868E-07 -.221E-03 -.308E+02 0.588E-06 0.920E+02 0.347E+02 0.205E-11 -.995E+02 -.393E+01 0.000E+00 0.748E+01 -.413E-03 -.868E-07 0.221E-03 -.531E+02 -.240E-05 -.374E+02 0.599E+02 0.192E-11 0.403E+02 -.673E+01 0.424E-21 -.290E+01 0.599E-03 -.140E-06 0.195E-03 0.531E+02 0.240E-05 0.374E+02 -.599E+02 -.171E-11 -.403E+02 0.673E+01 -.424E-21 0.290E+01 -.599E-03 0.140E-06 -.195E-03 0.476E+02 0.650E-06 -.874E+02 -.528E+02 0.232E-11 0.941E+02 0.515E+01 0.000E+00 -.668E+01 0.360E-03 0.184E-07 -.852E-04 -.476E+02 -.650E-06 0.874E+02 0.528E+02 -.171E-11 -.941E+02 -.515E+01 0.000E+00 0.668E+01 -.360E-03 -.184E-07 0.852E-04 -.343E+02 0.301E+02 -.479E+02 0.386E+02 -.323E+02 0.531E+02 -.428E+01 0.218E+01 -.514E+01 -.102E-03 0.460E-04 -.498E-05 0.343E+02 0.301E+02 0.479E+02 -.386E+02 -.323E+02 -.531E+02 0.428E+01 0.218E+01 0.514E+01 0.102E-03 0.458E-04 0.483E-05 0.343E+02 -.301E+02 0.479E+02 -.386E+02 0.323E+02 -.531E+02 0.428E+01 -.218E+01 0.514E+01 0.102E-03 -.460E-04 0.498E-05 -.343E+02 -.301E+02 -.479E+02 0.386E+02 0.323E+02 0.531E+02 -.428E+01 -.218E+01 -.514E+01 -.102E-03 -.458E-04 -.483E-05 0.415E+02 0.634E+02 0.226E+02 -.458E+02 -.693E+02 -.248E+02 0.428E+01 0.589E+01 0.225E+01 0.569E-04 0.281E-04 -.198E-03 -.415E+02 0.634E+02 -.226E+02 0.458E+02 -.693E+02 0.248E+02 -.428E+01 0.589E+01 -.225E+01 -.568E-04 0.278E-04 0.198E-03 -.415E+02 -.634E+02 -.226E+02 0.458E+02 0.693E+02 0.248E+02 -.428E+01 -.589E+01 -.225E+01 -.569E-04 -.281E-04 0.198E-03 0.415E+02 -.634E+02 0.226E+02 -.458E+02 0.693E+02 -.248E+02 0.428E+01 -.589E+01 0.225E+01 0.568E-04 -.278E-04 -.198E-03 -.604E+02 -.154E+02 0.499E+02 0.671E+02 0.145E+02 -.543E+02 -.668E+01 0.931E+00 0.437E+01 0.179E-03 0.244E-04 -.176E-03 0.604E+02 -.154E+02 -.499E+02 -.671E+02 0.145E+02 0.543E+02 0.668E+01 0.931E+00 -.437E+01 -.179E-03 0.245E-04 0.176E-03 0.604E+02 0.154E+02 -.499E+02 -.671E+02 -.145E+02 0.543E+02 0.668E+01 -.931E+00 -.437E+01 -.179E-03 -.244E-04 0.176E-03 -.604E+02 0.154E+02 0.499E+02 0.671E+02 -.145E+02 -.543E+02 -.668E+01 -.931E+00 0.437E+01 0.179E-03 -.245E-04 -.176E-03 -.285E+02 -.474E+02 -.251E+02 0.307E+02 0.511E+02 0.319E+02 -.223E+01 -.371E+01 -.669E+01 0.109E-03 0.153E-03 -.435E-03 0.285E+02 -.474E+02 0.251E+02 -.307E+02 0.511E+02 -.319E+02 0.223E+01 -.371E+01 0.669E+01 -.108E-03 0.153E-03 0.435E-03 0.285E+02 0.474E+02 0.251E+02 -.307E+02 -.511E+02 -.319E+02 0.223E+01 0.371E+01 0.669E+01 -.109E-03 -.153E-03 0.435E-03 -.285E+02 0.474E+02 -.251E+02 0.307E+02 -.511E+02 0.319E+02 -.223E+01 0.371E+01 -.669E+01 0.108E-03 -.153E-03 -.435E-03 -.480E+02 0.282E+02 0.668E+02 0.532E+02 -.288E+02 -.734E+02 -.514E+01 0.588E+00 0.662E+01 0.324E-03 -.427E-03 -.156E-03 0.480E+02 0.282E+02 -.668E+02 -.532E+02 -.288E+02 0.734E+02 0.514E+01 0.588E+00 -.662E+01 -.324E-03 -.427E-03 0.156E-03 0.480E+02 -.282E+02 -.668E+02 -.532E+02 0.288E+02 0.734E+02 0.514E+01 -.588E+00 -.662E+01 -.324E-03 0.427E-03 0.156E-03 -.480E+02 -.282E+02 0.668E+02 0.532E+02 0.288E+02 -.734E+02 -.514E+01 -.588E+00 0.662E+01 0.324E-03 0.427E-03 -.156E-03 -.334E+02 0.503E+02 -.225E+02 0.364E+02 -.544E+02 0.287E+02 -.303E+01 0.400E+01 -.617E+01 0.254E-03 -.469E-03 0.326E-03 0.334E+02 0.503E+02 0.225E+02 -.364E+02 -.544E+02 -.287E+02 0.303E+01 0.400E+01 0.617E+01 -.254E-03 -.470E-03 -.326E-03 0.334E+02 -.503E+02 0.225E+02 -.364E+02 0.544E+02 -.287E+02 0.303E+01 -.400E+01 0.617E+01 -.254E-03 0.469E-03 -.326E-03 -.334E+02 -.503E+02 -.225E+02 0.364E+02 0.544E+02 0.287E+02 -.303E+01 -.400E+01 -.617E+01 0.254E-03 0.470E-03 0.326E-03 -.110E+01 0.805E+02 -.187E+01 0.161E+01 -.883E+02 0.120E+01 -.536E+00 0.771E+01 0.681E+00 0.292E-03 -.163E-03 -.312E-04 0.110E+01 0.805E+02 0.187E+01 -.161E+01 -.883E+02 -.120E+01 0.536E+00 0.771E+01 -.681E+00 -.292E-03 -.164E-03 0.312E-04 0.110E+01 -.805E+02 0.187E+01 -.161E+01 0.883E+02 -.120E+01 0.536E+00 -.771E+01 -.681E+00 -.292E-03 0.163E-03 0.312E-04 -.110E+01 -.805E+02 -.187E+01 0.161E+01 0.883E+02 0.120E+01 -.536E+00 -.771E+01 0.681E+00 0.292E-03 0.164E-03 -.312E-04 0.453E+02 -.133E+02 0.211E+02 -.522E+02 0.153E+02 -.248E+02 0.680E+01 -.198E+01 0.368E+01 0.686E-03 -.313E-03 -.591E-05 -.453E+02 -.133E+02 -.211E+02 0.522E+02 0.153E+02 0.248E+02 -.680E+01 -.198E+01 -.368E+01 -.686E-03 -.313E-03 0.610E-05 -.453E+02 0.133E+02 -.211E+02 0.522E+02 -.153E+02 0.248E+02 -.680E+01 0.198E+01 -.368E+01 -.686E-03 0.313E-03 0.591E-05 0.453E+02 0.133E+02 0.211E+02 -.522E+02 -.153E+02 -.248E+02 0.680E+01 0.198E+01 0.368E+01 0.686E-03 0.313E-03 -.610E-05 -.597E+02 0.966E-06 0.147E+02 0.668E+02 -.919E-12 -.172E+02 -.707E+01 -.169E-20 0.242E+01 0.150E-03 -.175E-06 -.215E-04 0.597E+02 -.966E-06 -.147E+02 -.668E+02 0.144E-11 0.172E+02 0.707E+01 0.169E-20 -.242E+01 -.150E-03 0.175E-06 0.215E-04 0.121E+02 0.432E-06 -.791E+02 -.125E+02 0.110E-11 0.872E+02 0.375E+00 0.424E-21 -.809E+01 0.477E-03 -.131E-06 -.907E-04 -.121E+02 -.432E-06 0.791E+02 0.125E+02 -.589E-12 -.872E+02 -.375E+00 -.424E-21 0.809E+01 -.477E-03 0.131E-06 0.907E-04 ----------------------------------------------------------------------------------------------- -.458E-10 -.155E-09 -.902E-10 -.533E-13 0.305E-12 -.568E-13 0.275E-13 0.711E-14 -.178E-14 0.436E-11 0.155E-10 -.117E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43042 0.00000 3.93319 0.006981 -0.000000 -0.018318 5.47961 0.00000 5.37543 -0.006981 -0.000000 0.018318 2.93184 0.00000 8.65778 0.005260 -0.000000 0.010162 15.97819 0.00000 0.65084 -0.005260 -0.000000 -0.010162 22.91469 4.93366 7.79203 -0.005755 -0.006567 0.010543 15.78031 4.93366 1.38996 0.005755 -0.006567 -0.010543 5.88783 3.01985 1.45328 0.005755 0.006567 -0.010543 13.02220 3.01985 7.85534 -0.005755 0.006567 0.010543 9.45502 0.00000 4.65431 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50877 3.97675 4.68597 0.000000 -0.000000 0.000000 14.40126 3.97675 4.62265 0.000000 -0.000000 0.000000 19.60559 4.01124 2.20681 0.010741 -0.030911 0.013642 19.08942 4.01124 6.97518 -0.010741 -0.030911 -0.013642 9.19693 3.94226 7.03849 -0.010741 0.030911 -0.013642 9.71310 3.94226 2.27012 0.010741 0.030911 0.013642 21.24482 5.25595 4.72921 0.021652 -0.020667 0.010601 17.45019 5.25595 4.45278 -0.021652 -0.020667 -0.010601 7.55770 2.69755 4.51610 -0.021652 0.020667 -0.010601 11.35233 2.69755 4.79252 0.021652 0.020667 0.010601 16.98748 2.73605 9.23497 -0.047452 -0.002988 0.010289 21.70753 2.73605 -0.05298 0.047452 -0.002988 -0.010289 11.81504 5.21745 0.01034 0.047452 0.002988 -0.010289 7.09499 5.21745 9.29828 -0.047452 0.002988 0.010289 3.94770 0.00000 2.47474 -0.030991 -0.000000 -0.021172 14.96233 0.00000 6.83388 0.030991 -0.000000 0.021172 2.16591 0.00000 5.54367 0.027489 -0.000000 0.040933 16.74412 0.00000 3.76495 -0.027489 -0.000000 -0.040933 23.33622 6.16966 1.17843 -0.008906 0.000128 -0.017131 15.35878 6.16966 8.00356 0.008906 0.000128 0.017131 5.46630 1.78385 8.06688 0.008906 -0.000128 0.017131 13.44373 1.78385 1.24174 -0.008906 -0.000128 -0.017131 20.36820 3.87630 8.54597 -0.012120 -0.028102 0.024401 18.32680 3.87630 0.63602 0.012120 -0.028102 -0.024401 8.43431 4.07721 0.69933 0.012120 0.028102 -0.024401 10.47572 4.07721 8.60928 -0.012120 0.028102 0.024401 20.85140 4.13322 3.84931 0.041164 -0.007666 -0.026975 17.84360 4.13322 5.33268 -0.041164 -0.007666 0.026975 7.95111 3.82029 5.39599 -0.041164 0.007666 0.026975 10.95892 3.82029 3.91263 0.041164 0.007666 -0.026975 20.63782 5.09001 6.06206 0.044549 0.031978 0.048761 18.05719 5.09001 3.11993 -0.044549 0.031978 -0.048761 8.16470 2.86350 3.18324 -0.044549 -0.031978 -0.048761 10.74533 2.86350 6.12537 0.044549 -0.031978 0.048761 20.81063 6.55337 4.11132 0.005979 0.026689 -0.007201 17.88437 6.55337 5.07067 -0.005979 0.026689 0.007201 7.99189 1.40014 5.13398 -0.005979 -0.026689 0.007201 10.91814 1.40014 4.17463 0.005979 -0.026689 -0.007201 20.30076 1.45443 8.77681 0.008937 0.001646 0.049258 18.39425 1.45443 0.40518 -0.008937 0.001646 -0.049258 8.50176 6.49907 0.46849 -0.008937 -0.001646 -0.049258 10.40827 6.49907 8.84013 0.008937 -0.001646 0.049258 21.18268 2.91100 1.33025 -0.041482 0.018442 -0.004814 17.51232 2.91100 7.85174 0.041482 0.018442 0.004814 7.61984 5.04251 7.91505 0.041482 -0.018442 0.004814 11.29020 5.04251 1.39356 -0.041482 -0.018442 -0.004814 22.73110 5.32786 4.86278 -0.071068 -0.009869 -0.026628 15.96390 5.32786 4.31921 0.071068 -0.009869 0.026628 6.07142 2.62564 4.38252 0.071068 0.009869 0.026628 12.83861 2.62564 4.92610 -0.071068 0.009869 -0.026628 3.39150 2.67160 0.07487 -0.009430 -0.020500 0.023574 15.51853 2.67160 9.23375 0.009430 -0.020500 -0.023574 25.41102 5.28191 9.17043 0.009430 0.020500 -0.023574 13.28398 5.28191 0.01156 -0.009430 0.020500 0.023574 0.80755 0.00000 1.90924 -0.074024 -0.000000 0.047681 18.10248 0.00000 7.39938 0.074024 -0.000000 -0.047681 9.97639 0.00000 6.61390 0.001326 -0.000000 -0.018826 8.93364 0.00000 2.69472 -0.001326 -0.000000 0.018826 3.57235 2.70143 6.01211 -0.046429 0.011938 -0.027714 15.33768 2.70143 3.29651 0.046429 0.011938 0.027714 25.23017 5.25208 3.23320 0.046429 -0.011938 0.027714 13.46484 5.25208 5.94879 -0.046429 -0.011938 -0.027714 20.33626 5.80749 1.44581 -0.076819 -0.057886 0.006703 18.35875 5.80749 7.73618 0.076819 -0.057886 -0.006703 8.46626 2.14602 7.79949 0.076819 0.057886 -0.006703 10.44377 2.14602 1.50912 -0.076819 0.057886 0.006703 19.74379 2.20316 6.17570 -0.048839 0.028605 0.003205 18.95121 2.20316 3.00629 0.048839 0.028605 -0.003205 9.05872 5.75034 3.06960 0.048839 -0.028605 -0.003205 9.85131 5.75034 6.23901 -0.048839 -0.028605 0.003205 3.61494 3.00492 3.12101 0.009576 -0.007690 0.021021 15.29509 3.00492 6.18761 -0.009576 -0.007690 -0.021021 25.18758 4.94859 6.12429 -0.009576 0.007690 -0.021021 13.50743 4.94859 3.05770 0.009576 0.007690 0.021021 12.19537 0.00000 7.94236 0.002269 -0.000000 0.033695 6.71466 0.00000 1.36625 -0.002269 -0.000000 -0.033695 1.77318 0.00000 2.09969 -0.008491 -0.000000 -0.036700 17.13685 0.00000 7.20893 0.008491 -0.000000 0.036700 0.36618 0.00000 2.77564 -0.006829 -0.000000 0.011435 18.54385 0.00000 6.53298 0.006829 -0.000000 -0.011435 10.88796 0.00000 7.02265 0.033064 -0.000000 0.013321 8.02207 0.00000 2.28596 -0.033064 -0.000000 -0.013321 9.38584 0.00000 7.38498 -0.052405 -0.000000 -0.023166 9.52419 0.00000 1.92364 0.052405 -0.000000 0.023166 4.17923 2.36570 6.73990 0.020764 0.026756 0.050315 14.73080 2.36570 2.56871 -0.020764 0.026756 -0.050315 24.62329 5.58780 2.50540 -0.020764 -0.026756 -0.050315 14.07172 5.58780 6.67659 0.020764 -0.026756 0.050315 3.02888 1.92081 5.72878 0.035398 -0.009704 0.030436 15.88115 1.92081 3.57984 -0.035398 -0.009704 -0.030436 25.77364 6.03270 3.51652 -0.035398 0.009704 -0.030436 12.92136 6.03270 5.66547 0.035398 0.009704 0.030436 21.16670 5.69651 0.92903 0.016900 0.012691 0.010986 17.52830 5.69651 8.25296 -0.016900 0.012691 -0.010986 7.63581 2.25700 8.31627 -0.016900 -0.012691 -0.010986 11.27422 2.25700 0.99235 0.016900 -0.012691 0.010986 20.63246 6.26265 2.26878 0.003137 -0.010620 0.075023 18.06254 6.26265 6.91321 -0.003137 -0.010620 -0.075023 8.17005 1.69085 6.97652 -0.003137 0.010620 -0.075023 10.73998 1.69085 2.33210 0.003137 0.010620 0.075023 20.35752 2.13080 5.42271 0.045191 0.033590 -0.036835 18.33748 2.13080 3.75928 -0.045191 0.033590 0.036835 8.44500 5.82270 3.82260 -0.045191 -0.033590 0.036835 10.46503 5.82270 5.48602 0.045191 -0.033590 -0.036835 20.14225 1.70509 6.92846 -0.026072 -0.036268 -0.007291 18.55276 1.70509 2.25353 0.026072 -0.036268 0.007291 8.66027 6.24842 2.31684 0.026072 0.036268 0.007291 10.24976 6.24842 6.99177 -0.026072 0.036268 -0.007291 3.67543 2.02216 3.02896 0.010745 -0.017326 0.015711 15.23460 2.02216 6.27966 -0.010745 -0.017326 -0.015711 25.12709 5.93134 6.21634 -0.010745 0.017326 -0.015711 13.56791 5.93134 2.96565 0.010745 0.017326 0.015711 22.55730 3.23708 2.53638 -0.019799 -0.016693 -0.003520 16.13770 3.23708 6.64561 0.019799 -0.016693 0.003520 6.24522 4.71643 6.70892 0.019799 0.016693 0.003520 12.66481 4.71643 2.59969 -0.019799 0.016693 -0.003520 13.14304 0.00000 7.64811 0.040789 -0.000000 0.005732 5.76699 0.00000 1.66050 -0.040789 -0.000000 -0.005732 12.17453 0.00000 8.92437 0.028352 -0.000000 -0.027776 6.73550 0.00000 0.38424 -0.028352 -0.000000 0.027776 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0929996006 eV energy without entropy= -689.0929996006 energy(sigma->0) = -689.09299960 d Force = 0.4928856E-02[ 0.384E-02, 0.602E-02] d Energy = 0.5054466E-02-0.126E-03 d Force =-0.6312181E+00[-0.631E+00,-0.632E+00] d Ewald =-0.9124181E+00 0.281E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005054 1 .order -0.005024 -0.006136 -0.003912 (g-gl).g = 0.308E-01 g.g = 0.311E-01 gl.gl = 0.224E-01 g(Force) = 0.308E-01 g(Stress)= 0.264E-03 ortho =-0.240E-03 gamma = 1.37974 trial = 0.19965 opt step = 0.55088 (harmonic = 0.55088) maximal distance =0.01259425 next E = -689.096410 (d E = -0.00847) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7680755E-02 (-0.5205241E+00) number of electron 559.9999988 magnetization augmentation part 35.1130066 magnetization free energy = -0.676319090575E+03 energy without entropy= -0.676319090575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1049185E-01 (-0.1219521E-01) number of electron 559.9999988 magnetization augmentation part 35.1128812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9755 0.9755 free energy = -0.676329582426E+03 energy without entropy= -0.676329582426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6877443E-03 (-0.2353876E-03) number of electron 559.9999988 magnetization augmentation part 35.1126319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 1.0457 1.8105 free energy = -0.676328894682E+03 energy without entropy= -0.676328894682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1496550E-03 (-0.1354598E-03) number of electron 559.9999988 magnetization augmentation part 35.1126251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4046 2.1196 1.0471 1.0471 free energy = -0.676328745026E+03 energy without entropy= -0.676328745026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.7022660E-05 (-0.2241691E-04) number of electron 559.9999988 magnetization augmentation part 35.1123089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 2.3779 0.8322 1.1142 1.1142 free energy = -0.676328752049E+03 energy without entropy= -0.676328752049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) :-0.3593581E-05 (-0.3686259E-05) number of electron 559.9999988 magnetization augmentation part 35.1123089 magnetization free energy = -0.676328755643E+03 energy without entropy= -0.676328755643E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2332 2 -35.2332 3 -34.9574 4 -34.9574 5 -34.8109 6 -34.8109 7 -34.8109 8 -34.8109 9 -38.8208 10 -38.9981 11 -38.8079 12 -38.8079 13 -38.8325 14 -38.8325 15 -38.8325 16 -38.8325 17 -94.9625 18 -94.9625 19 -94.9625 20 -94.9625 21 -94.7241 22 -94.7241 23 -94.7241 24 -94.7241 25 -93.7337 26 -93.7337 27 -93.1843 28 -93.1843 29 -93.0444 30 -93.0444 31 -93.0444 32 -93.0444 33 -74.3087 34 -74.3087 35 -74.3087 36 -74.3087 37 -74.4798 38 -74.4798 39 -74.4798 40 -74.4798 41 -74.4437 42 -74.4437 43 -74.4437 44 -74.4437 45 -74.6195 46 -74.6195 47 -74.6195 48 -74.6195 49 -74.4769 50 -74.4769 51 -74.4769 52 -74.4769 53 -74.3763 54 -74.3763 55 -74.3763 56 -74.3763 57 -74.5632 58 -74.5632 59 -74.5632 60 -74.5632 61 -74.0615 62 -74.0615 63 -74.0615 64 -74.0615 65 -74.9672 66 -74.9672 67 -74.5998 68 -74.5998 69 -74.9006 70 -74.9006 71 -74.9006 72 -74.9006 73 -74.7909 74 -74.7909 75 -74.7909 76 -74.7909 77 -75.0835 78 -75.0835 79 -75.0835 80 -75.0835 81 -74.9575 82 -74.9575 83 -74.9575 84 -74.9575 85 -74.8821 86 -74.8821 87 -38.4955 88 -38.4955 89 -38.8534 90 -38.8534 91 -37.7570 92 -37.7570 93 -38.7138 94 -38.7138 95 -38.0327 96 -38.0327 97 -38.0327 98 -38.0327 99 -38.3771 100 -38.3771 101 -38.3771 102 -38.3771 103 -38.2456 104 -38.2456 105 -38.2456 106 -38.2456 107 -38.3714 108 -38.3714 109 -38.3714 110 -38.3714 111 -38.8173 112 -38.8173 113 -38.8173 114 -38.8173 115 -38.5316 116 -38.5317 117 -38.5316 118 -38.5317 119 -38.4615 120 -38.4615 121 -38.4615 122 -38.4615 123 -38.2699 124 -38.2700 125 -38.2699 126 -38.2700 127 -38.3816 128 -38.3816 129 -38.5380 130 -38.5380 E-fermi : -0.0134 XC(G=0): -8.6865 alpha+bet : -7.9396 Fermi energy: -0.0134035883 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9586 2.00000 2 -27.9586 2.00000 3 -27.6969 2.00000 4 -27.6968 2.00000 5 -27.5476 2.00000 6 -27.5475 2.00000 7 -27.5414 2.00000 8 -27.5413 2.00000 9 -23.4211 2.00000 10 -23.4112 2.00000 11 -23.3545 2.00000 12 -23.3508 2.00000 13 -23.1564 2.00000 14 -23.1512 2.00000 15 -23.0946 2.00000 16 -23.0901 2.00000 17 -19.8627 2.00000 18 -19.8256 2.00000 19 -19.8063 2.00000 20 -19.7712 2.00000 21 -19.7609 2.00000 22 -19.7322 2.00000 23 -19.7309 2.00000 24 -19.7272 2.00000 25 -19.6490 2.00000 26 -19.6464 2.00000 27 -19.6310 2.00000 28 -19.6084 2.00000 29 -19.5597 2.00000 30 -19.5588 2.00000 31 -19.5572 2.00000 32 -19.5542 2.00000 33 -19.5101 2.00000 34 -19.5074 2.00000 35 -19.4715 2.00000 36 -19.4638 2.00000 37 -19.2645 2.00000 38 -19.2233 2.00000 39 -19.1841 2.00000 40 -19.1804 2.00000 41 -19.1747 2.00000 42 -19.1714 2.00000 43 -19.1611 2.00000 44 -19.1497 2.00000 45 -19.1432 2.00000 46 -19.1351 2.00000 47 -19.0786 2.00000 48 -19.0647 2.00000 49 -19.0509 2.00000 50 -19.0126 2.00000 51 -18.9886 2.00000 52 -18.9580 2.00000 53 -18.9566 2.00000 54 -18.9500 2.00000 55 -18.9038 2.00000 56 -18.8957 2.00000 57 -18.8939 2.00000 58 -18.8892 2.00000 59 -18.8680 2.00000 60 -18.8414 2.00000 61 -18.8062 2.00000 62 -18.7766 2.00000 63 -13.4050 2.00000 64 -13.4033 2.00000 65 -12.8259 2.00000 66 -12.8198 2.00000 67 -12.7626 2.00000 68 -12.7592 2.00000 69 -12.6781 2.00000 70 -12.6751 2.00000 71 -11.4782 2.00000 72 -11.4780 2.00000 73 -11.4653 2.00000 74 -11.4631 2.00000 75 -11.4301 2.00000 76 -11.4301 2.00000 77 -11.2318 2.00000 78 -11.2302 2.00000 79 -11.2024 2.00000 80 -11.1979 2.00000 81 -11.1895 2.00000 82 -11.1890 2.00000 83 -11.1318 2.00000 84 -11.1217 2.00000 85 -11.1017 2.00000 86 -11.0944 2.00000 87 -11.0674 2.00000 88 -11.0645 2.00000 89 -11.0465 2.00000 90 -11.0406 2.00000 91 -11.0405 2.00000 92 -11.0369 2.00000 93 -11.0258 2.00000 94 -11.0248 2.00000 95 -9.4371 2.00000 96 -9.2666 2.00000 97 -9.2400 2.00000 98 -9.0939 2.00000 99 -9.0600 2.00000 100 -8.8524 2.00000 101 -8.8438 2.00000 102 -8.6928 2.00000 103 -7.9366 2.00000 104 -7.7749 2.00000 105 -7.7592 2.00000 106 -7.6793 2.00000 107 -7.6395 2.00000 108 -7.6385 2.00000 109 -7.6155 2.00000 110 -7.5869 2.00000 111 -7.5614 2.00000 112 -7.4831 2.00000 113 -7.4824 2.00000 114 -7.4611 2.00000 115 -7.3904 2.00000 116 -7.3895 2.00000 117 -7.3881 2.00000 118 -7.3492 2.00000 119 -7.3163 2.00000 120 -7.3004 2.00000 121 -7.2784 2.00000 122 -7.2323 2.00000 123 -7.1657 2.00000 124 -7.0418 2.00000 125 -7.0075 2.00000 126 -6.9587 2.00000 127 -6.9458 2.00000 128 -6.8626 2.00000 129 -6.7635 2.00000 130 -6.7456 2.00000 131 -6.6412 2.00000 132 -6.6386 2.00000 133 -6.6249 2.00000 134 -6.5775 2.00000 135 -6.5613 2.00000 136 -6.4651 2.00000 137 -6.3745 2.00000 138 -6.3720 2.00000 139 -6.3287 2.00000 140 -6.2297 2.00000 141 -6.2288 2.00000 142 -6.2071 2.00000 143 -6.0798 2.00000 144 -6.0717 2.00000 145 -5.9619 2.00000 146 -5.9561 2.00000 147 -5.7607 2.00000 148 -5.7224 2.00000 149 -5.3272 2.00000 150 -5.2804 2.00000 151 -5.1600 2.00000 152 -5.1387 2.00000 153 -4.9179 2.00000 154 -4.8797 2.00000 155 -4.8590 2.00000 156 -4.8014 2.00000 157 -4.7709 2.00000 158 -4.6380 2.00000 159 -4.5250 2.00000 160 -4.5149 2.00000 161 -4.5040 2.00000 162 -4.4320 2.00000 163 -4.3865 2.00000 164 -4.3271 2.00000 165 -4.3259 2.00000 166 -4.2819 2.00000 167 -4.1411 2.00000 168 -4.1267 2.00000 169 -3.7686 2.00000 170 -3.7447 2.00000 171 -3.7281 2.00000 172 -3.6489 2.00000 173 -3.6227 2.00000 174 -3.5944 2.00000 175 -3.5184 2.00000 176 -3.4993 2.00000 177 -3.4492 2.00000 178 -3.4257 2.00000 179 -3.3941 2.00000 180 -3.3336 2.00000 181 -3.2671 2.00000 182 -3.2617 2.00000 183 -3.2557 2.00000 184 -3.2329 2.00000 185 -3.1831 2.00000 186 -3.1744 2.00000 187 -3.1453 2.00000 188 -3.1203 2.00000 189 -3.1149 2.00000 190 -3.0832 2.00000 191 -3.0336 2.00000 192 -2.9870 2.00000 193 -2.9571 2.00000 194 -2.9335 2.00000 195 -2.9095 2.00000 196 -2.8518 2.00000 197 -2.8331 2.00000 198 -2.8261 2.00000 199 -2.8193 2.00000 200 -2.7603 2.00000 201 -2.7492 2.00000 202 -2.6603 2.00000 203 -2.6057 2.00000 204 -2.6024 2.00000 205 -2.5698 2.00000 206 -2.5586 2.00000 207 -2.5344 2.00000 208 -2.4974 2.00000 209 -2.4131 2.00000 210 -2.3968 2.00000 211 -2.2972 2.00000 212 -2.2614 2.00000 213 -2.2262 2.00000 214 -2.2056 2.00000 215 -2.1552 2.00000 216 -2.1401 2.00000 217 -2.1224 2.00000 218 -2.0949 2.00000 219 -2.0174 2.00000 220 -1.9881 2.00000 221 -1.9762 2.00000 222 -1.9523 2.00000 223 -1.8931 2.00000 224 -1.7743 2.00000 225 -1.7633 2.00000 226 -1.7505 2.00000 227 -1.7198 2.00000 228 -1.6928 2.00000 229 -1.5767 2.00000 230 -1.5716 2.00000 231 -1.5227 2.00000 232 -1.5120 2.00000 233 -1.4870 2.00000 234 -1.4850 2.00000 235 -1.3528 2.00000 236 -1.3392 2.00000 237 -1.2744 2.00000 238 -1.2630 2.00000 239 -1.2239 2.00000 240 -1.1888 2.00000 241 -1.1849 2.00000 242 -1.1560 2.00000 243 -1.1474 2.00000 244 -1.1326 2.00000 245 -1.1147 2.00000 246 -1.0787 2.00000 247 -1.0594 2.00000 248 -1.0369 2.00000 249 -1.0259 2.00000 250 -1.0234 2.00000 251 -1.0085 2.00000 252 -0.9780 2.00000 253 -0.9369 2.00000 254 -0.9353 2.00000 255 -0.9342 2.00000 256 -0.9107 2.00000 257 -0.8847 2.00000 258 -0.8785 2.00000 259 -0.8718 2.00000 260 -0.8704 2.00000 261 -0.8450 2.00000 262 -0.8197 2.00000 263 -0.8163 2.00000 264 -0.8005 2.00000 265 -0.7857 2.00000 266 -0.7713 2.00000 267 -0.7471 2.00000 268 -0.7283 2.00000 269 -0.7138 2.00000 270 -0.7079 2.00000 271 -0.6439 2.00000 272 -0.6370 2.00000 273 -0.6307 2.00000 274 -0.6120 2.00000 275 -0.5744 2.00000 276 -0.5623 2.00000 277 -0.5475 2.00000 278 -0.5462 2.00000 279 -0.3152 2.00000 280 -0.3080 2.00000 281 4.6860 0.00000 282 5.8207 0.00000 283 6.0329 0.00000 284 6.3556 0.00000 285 6.4706 0.00000 286 6.6252 0.00000 287 6.6891 0.00000 288 6.7213 0.00000 289 6.8626 0.00000 290 6.9577 0.00000 291 7.0619 0.00000 292 7.1096 0.00000 293 7.1473 0.00000 294 7.2473 0.00000 295 7.2842 0.00000 296 7.3562 0.00000 297 7.3625 0.00000 298 7.4920 0.00000 299 7.5464 0.00000 300 7.6542 0.00000 301 7.6683 0.00000 302 7.6976 0.00000 303 7.7368 0.00000 304 7.7751 0.00000 305 7.7985 0.00000 306 7.8767 0.00000 307 7.8867 0.00000 308 7.8970 0.00000 309 7.9411 0.00000 310 8.0140 0.00000 311 8.0579 0.00000 312 8.0941 0.00000 313 8.1244 0.00000 314 8.1300 0.00000 315 8.1412 0.00000 316 8.1642 0.00000 317 8.2040 0.00000 318 8.2089 0.00000 319 8.2156 0.00000 320 8.2741 0.00000 321 8.2770 0.00000 322 8.3239 0.00000 323 8.3464 0.00000 324 8.4239 0.00000 325 8.4542 0.00000 326 8.4674 0.00000 327 8.5043 0.00000 328 8.5508 0.00000 329 8.5738 0.00000 330 8.6605 0.00000 331 8.6607 0.00000 332 8.6874 0.00000 333 8.6968 0.00000 334 8.7302 0.00000 335 8.7306 0.00000 336 8.7734 0.00000 337 8.8241 0.00000 338 8.8288 0.00000 339 8.9143 0.00000 340 8.9217 0.00000 341 8.9371 0.00000 342 8.9962 0.00000 343 9.0005 0.00000 344 9.0050 0.00000 345 9.0395 0.00000 346 9.0644 0.00000 347 9.1326 0.00000 348 9.1544 0.00000 349 9.1649 0.00000 350 9.2066 0.00000 351 9.2340 0.00000 352 9.3102 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9586 2.00000 2 -27.9586 2.00000 3 -27.6968 2.00000 4 -27.6968 2.00000 5 -27.5476 2.00000 6 -27.5476 2.00000 7 -27.5414 2.00000 8 -27.5414 2.00000 9 -23.4203 2.00000 10 -23.4120 2.00000 11 -23.3553 2.00000 12 -23.3500 2.00000 13 -23.1569 2.00000 14 -23.1507 2.00000 15 -23.0940 2.00000 16 -23.0906 2.00000 17 -19.8624 2.00000 18 -19.8242 2.00000 19 -19.8068 2.00000 20 -19.7751 2.00000 21 -19.7564 2.00000 22 -19.7358 2.00000 23 -19.7301 2.00000 24 -19.7257 2.00000 25 -19.6492 2.00000 26 -19.6482 2.00000 27 -19.6304 2.00000 28 -19.6090 2.00000 29 -19.5601 2.00000 30 -19.5589 2.00000 31 -19.5558 2.00000 32 -19.5535 2.00000 33 -19.5091 2.00000 34 -19.5087 2.00000 35 -19.4676 2.00000 36 -19.4673 2.00000 37 -19.2620 2.00000 38 -19.2258 2.00000 39 -19.1853 2.00000 40 -19.1809 2.00000 41 -19.1783 2.00000 42 -19.1702 2.00000 43 -19.1635 2.00000 44 -19.1469 2.00000 45 -19.1428 2.00000 46 -19.1357 2.00000 47 -19.0751 2.00000 48 -19.0564 2.00000 49 -19.0532 2.00000 50 -19.0191 2.00000 51 -18.9871 2.00000 52 -18.9597 2.00000 53 -18.9562 2.00000 54 -18.9502 2.00000 55 -18.9046 2.00000 56 -18.8949 2.00000 57 -18.8929 2.00000 58 -18.8896 2.00000 59 -18.8680 2.00000 60 -18.8414 2.00000 61 -18.8063 2.00000 62 -18.7768 2.00000 63 -13.4042 2.00000 64 -13.4042 2.00000 65 -12.8233 2.00000 66 -12.8226 2.00000 67 -12.7613 2.00000 68 -12.7605 2.00000 69 -12.6766 2.00000 70 -12.6762 2.00000 71 -11.4783 2.00000 72 -11.4780 2.00000 73 -11.4646 2.00000 74 -11.4638 2.00000 75 -11.4302 2.00000 76 -11.4300 2.00000 77 -11.2311 2.00000 78 -11.2310 2.00000 79 -11.2012 2.00000 80 -11.2007 2.00000 81 -11.1891 2.00000 82 -11.1885 2.00000 83 -11.1273 2.00000 84 -11.1271 2.00000 85 -11.0975 2.00000 86 -11.0975 2.00000 87 -11.0659 2.00000 88 -11.0659 2.00000 89 -11.0446 2.00000 90 -11.0443 2.00000 91 -11.0380 2.00000 92 -11.0379 2.00000 93 -11.0254 2.00000 94 -11.0253 2.00000 95 -9.4238 2.00000 96 -9.3048 2.00000 97 -9.2197 2.00000 98 -9.1067 2.00000 99 -9.0156 2.00000 100 -8.9139 2.00000 101 -8.7968 2.00000 102 -8.7074 2.00000 103 -7.9230 2.00000 104 -7.8126 2.00000 105 -7.7592 2.00000 106 -7.6508 2.00000 107 -7.6476 2.00000 108 -7.6224 2.00000 109 -7.6087 2.00000 110 -7.6036 2.00000 111 -7.5418 2.00000 112 -7.5395 2.00000 113 -7.4360 2.00000 114 -7.4266 2.00000 115 -7.4121 2.00000 116 -7.3869 2.00000 117 -7.3762 2.00000 118 -7.3690 2.00000 119 -7.3140 2.00000 120 -7.3135 2.00000 121 -7.2631 2.00000 122 -7.2408 2.00000 123 -7.1314 2.00000 124 -7.0575 2.00000 125 -7.0099 2.00000 126 -6.9970 2.00000 127 -6.9500 2.00000 128 -6.9133 2.00000 129 -6.7240 2.00000 130 -6.7106 2.00000 131 -6.6852 2.00000 132 -6.6360 2.00000 133 -6.5889 2.00000 134 -6.5867 2.00000 135 -6.5270 2.00000 136 -6.4634 2.00000 137 -6.4158 2.00000 138 -6.3847 2.00000 139 -6.2985 2.00000 140 -6.2483 2.00000 141 -6.2173 2.00000 142 -6.2132 2.00000 143 -6.0752 2.00000 144 -6.0738 2.00000 145 -5.9641 2.00000 146 -5.9515 2.00000 147 -5.7512 2.00000 148 -5.7322 2.00000 149 -5.3124 2.00000 150 -5.2907 2.00000 151 -5.1804 2.00000 152 -5.1335 2.00000 153 -4.9087 2.00000 154 -4.8842 2.00000 155 -4.8535 2.00000 156 -4.7869 2.00000 157 -4.7294 2.00000 158 -4.6958 2.00000 159 -4.5310 2.00000 160 -4.5128 2.00000 161 -4.4535 2.00000 162 -4.4354 2.00000 163 -4.3774 2.00000 164 -4.3716 2.00000 165 -4.3115 2.00000 166 -4.3025 2.00000 167 -4.1507 2.00000 168 -4.1236 2.00000 169 -3.7794 2.00000 170 -3.7596 2.00000 171 -3.7071 2.00000 172 -3.6507 2.00000 173 -3.6188 2.00000 174 -3.5748 2.00000 175 -3.5514 2.00000 176 -3.4885 2.00000 177 -3.4687 2.00000 178 -3.4342 2.00000 179 -3.3671 2.00000 180 -3.3636 2.00000 181 -3.2684 2.00000 182 -3.2563 2.00000 183 -3.2384 2.00000 184 -3.2133 2.00000 185 -3.1719 2.00000 186 -3.1587 2.00000 187 -3.1526 2.00000 188 -3.1438 2.00000 189 -3.1101 2.00000 190 -3.0788 2.00000 191 -3.0405 2.00000 192 -2.9618 2.00000 193 -2.9588 2.00000 194 -2.9194 2.00000 195 -2.9101 2.00000 196 -2.8920 2.00000 197 -2.8681 2.00000 198 -2.8444 2.00000 199 -2.8000 2.00000 200 -2.7538 2.00000 201 -2.6869 2.00000 202 -2.6809 2.00000 203 -2.6110 2.00000 204 -2.5889 2.00000 205 -2.5681 2.00000 206 -2.5645 2.00000 207 -2.5157 2.00000 208 -2.5027 2.00000 209 -2.4261 2.00000 210 -2.3927 2.00000 211 -2.2848 2.00000 212 -2.2835 2.00000 213 -2.2085 2.00000 214 -2.1948 2.00000 215 -2.1649 2.00000 216 -2.1261 2.00000 217 -2.1161 2.00000 218 -2.0840 2.00000 219 -2.0822 2.00000 220 -2.0166 2.00000 221 -1.9588 2.00000 222 -1.9384 2.00000 223 -1.8634 2.00000 224 -1.7838 2.00000 225 -1.7607 2.00000 226 -1.7606 2.00000 227 -1.7189 2.00000 228 -1.7084 2.00000 229 -1.5696 2.00000 230 -1.5695 2.00000 231 -1.5184 2.00000 232 -1.5152 2.00000 233 -1.4922 2.00000 234 -1.4514 2.00000 235 -1.3572 2.00000 236 -1.3460 2.00000 237 -1.2855 2.00000 238 -1.2453 2.00000 239 -1.2402 2.00000 240 -1.1803 2.00000 241 -1.1788 2.00000 242 -1.1523 2.00000 243 -1.1483 2.00000 244 -1.1246 2.00000 245 -1.1108 2.00000 246 -1.0874 2.00000 247 -1.0805 2.00000 248 -1.0630 2.00000 249 -1.0117 2.00000 250 -1.0018 2.00000 251 -0.9957 2.00000 252 -0.9839 2.00000 253 -0.9711 2.00000 254 -0.9607 2.00000 255 -0.9093 2.00000 256 -0.9093 2.00000 257 -0.8933 2.00000 258 -0.8840 2.00000 259 -0.8650 2.00000 260 -0.8467 2.00000 261 -0.8445 2.00000 262 -0.8274 2.00000 263 -0.7930 2.00000 264 -0.7845 2.00000 265 -0.7775 2.00000 266 -0.7686 2.00000 267 -0.7586 2.00000 268 -0.7473 2.00000 269 -0.7161 2.00000 270 -0.7103 2.00000 271 -0.6871 2.00000 272 -0.6391 2.00000 273 -0.6361 2.00000 274 -0.6020 2.00000 275 -0.5736 2.00000 276 -0.5592 2.00000 277 -0.5475 2.00000 278 -0.5178 2.00000 279 -0.3232 2.00000 280 -0.3157 2.00000 281 5.0607 0.00000 282 5.1875 0.00000 283 6.1267 0.00000 284 6.2353 0.00000 285 6.4988 0.00000 286 6.6843 0.00000 287 6.6993 0.00000 288 6.7384 0.00000 289 6.9213 0.00000 290 6.9976 0.00000 291 7.1487 0.00000 292 7.2163 0.00000 293 7.2859 0.00000 294 7.3043 0.00000 295 7.3298 0.00000 296 7.3350 0.00000 297 7.3948 0.00000 298 7.5259 0.00000 299 7.5559 0.00000 300 7.6090 0.00000 301 7.6372 0.00000 302 7.6469 0.00000 303 7.7172 0.00000 304 7.7571 0.00000 305 7.7752 0.00000 306 7.8270 0.00000 307 7.9069 0.00000 308 7.9308 0.00000 309 7.9392 0.00000 310 7.9644 0.00000 311 7.9757 0.00000 312 8.0205 0.00000 313 8.0689 0.00000 314 8.0791 0.00000 315 8.1201 0.00000 316 8.1444 0.00000 317 8.1667 0.00000 318 8.2299 0.00000 319 8.2402 0.00000 320 8.2605 0.00000 321 8.3335 0.00000 322 8.3840 0.00000 323 8.3901 0.00000 324 8.4405 0.00000 325 8.4536 0.00000 326 8.4917 0.00000 327 8.5036 0.00000 328 8.5191 0.00000 329 8.5593 0.00000 330 8.5694 0.00000 331 8.6042 0.00000 332 8.6517 0.00000 333 8.6712 0.00000 334 8.6925 0.00000 335 8.7311 0.00000 336 8.7683 0.00000 337 8.8115 0.00000 338 8.8641 0.00000 339 8.8972 0.00000 340 8.9263 0.00000 341 8.9622 0.00000 342 8.9854 0.00000 343 8.9983 0.00000 344 9.0363 0.00000 345 9.0455 0.00000 346 9.0630 0.00000 347 9.1281 0.00000 348 9.1674 0.00000 349 9.1952 0.00000 350 9.1991 0.00000 351 9.2442 0.00000 352 9.2688 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9586 2.00000 2 -27.9586 2.00000 3 -27.6969 2.00000 4 -27.6968 2.00000 5 -27.5476 2.00000 6 -27.5475 2.00000 7 -27.5414 2.00000 8 -27.5413 2.00000 9 -23.4195 2.00000 10 -23.4128 2.00000 11 -23.3562 2.00000 12 -23.3491 2.00000 13 -23.1574 2.00000 14 -23.1502 2.00000 15 -23.0935 2.00000 16 -23.0912 2.00000 17 -19.8631 2.00000 18 -19.8253 2.00000 19 -19.8059 2.00000 20 -19.7692 2.00000 21 -19.7519 2.00000 22 -19.7358 2.00000 23 -19.7347 2.00000 24 -19.7318 2.00000 25 -19.6546 2.00000 26 -19.6441 2.00000 27 -19.6303 2.00000 28 -19.6072 2.00000 29 -19.5593 2.00000 30 -19.5588 2.00000 31 -19.5557 2.00000 32 -19.5543 2.00000 33 -19.5110 2.00000 34 -19.5070 2.00000 35 -19.4683 2.00000 36 -19.4668 2.00000 37 -19.2590 2.00000 38 -19.2278 2.00000 39 -19.1913 2.00000 40 -19.1839 2.00000 41 -19.1736 2.00000 42 -19.1697 2.00000 43 -19.1666 2.00000 44 -19.1452 2.00000 45 -19.1419 2.00000 46 -19.1366 2.00000 47 -19.0634 2.00000 48 -19.0601 2.00000 49 -19.0488 2.00000 50 -19.0276 2.00000 51 -18.9892 2.00000 52 -18.9589 2.00000 53 -18.9560 2.00000 54 -18.9499 2.00000 55 -18.9055 2.00000 56 -18.8937 2.00000 57 -18.8923 2.00000 58 -18.8901 2.00000 59 -18.8680 2.00000 60 -18.8414 2.00000 61 -18.8063 2.00000 62 -18.7769 2.00000 63 -13.4050 2.00000 64 -13.4034 2.00000 65 -12.8258 2.00000 66 -12.8201 2.00000 67 -12.7618 2.00000 68 -12.7597 2.00000 69 -12.6783 2.00000 70 -12.6746 2.00000 71 -11.4787 2.00000 72 -11.4777 2.00000 73 -11.4644 2.00000 74 -11.4639 2.00000 75 -11.4302 2.00000 76 -11.4300 2.00000 77 -11.2317 2.00000 78 -11.2303 2.00000 79 -11.2019 2.00000 80 -11.1990 2.00000 81 -11.1900 2.00000 82 -11.1890 2.00000 83 -11.1322 2.00000 84 -11.1211 2.00000 85 -11.1012 2.00000 86 -11.0956 2.00000 87 -11.0678 2.00000 88 -11.0641 2.00000 89 -11.0469 2.00000 90 -11.0402 2.00000 91 -11.0400 2.00000 92 -11.0375 2.00000 93 -11.0258 2.00000 94 -11.0250 2.00000 95 -9.4394 2.00000 96 -9.2577 2.00000 97 -9.2273 2.00000 98 -9.0798 2.00000 99 -9.0681 2.00000 100 -8.8886 2.00000 101 -8.8774 2.00000 102 -8.6444 2.00000 103 -7.9292 2.00000 104 -7.7917 2.00000 105 -7.7658 2.00000 106 -7.6854 2.00000 107 -7.6435 2.00000 108 -7.6216 2.00000 109 -7.6179 2.00000 110 -7.5945 2.00000 111 -7.5764 2.00000 112 -7.4601 2.00000 113 -7.4476 2.00000 114 -7.4309 2.00000 115 -7.4263 2.00000 116 -7.3889 2.00000 117 -7.3786 2.00000 118 -7.3546 2.00000 119 -7.2951 2.00000 120 -7.2950 2.00000 121 -7.2757 2.00000 122 -7.2615 2.00000 123 -7.1726 2.00000 124 -7.0604 2.00000 125 -6.9981 2.00000 126 -6.9675 2.00000 127 -6.9495 2.00000 128 -6.8780 2.00000 129 -6.7934 2.00000 130 -6.7560 2.00000 131 -6.6278 2.00000 132 -6.6275 2.00000 133 -6.5959 2.00000 134 -6.5619 2.00000 135 -6.5294 2.00000 136 -6.4757 2.00000 137 -6.4208 2.00000 138 -6.3834 2.00000 139 -6.3150 2.00000 140 -6.2322 2.00000 141 -6.2166 2.00000 142 -6.2083 2.00000 143 -6.0848 2.00000 144 -6.0674 2.00000 145 -5.9743 2.00000 146 -5.9383 2.00000 147 -5.7427 2.00000 148 -5.7419 2.00000 149 -5.3357 2.00000 150 -5.2452 2.00000 151 -5.2066 2.00000 152 -5.1275 2.00000 153 -4.9158 2.00000 154 -4.9102 2.00000 155 -4.8037 2.00000 156 -4.7977 2.00000 157 -4.7424 2.00000 158 -4.6568 2.00000 159 -4.5842 2.00000 160 -4.5052 2.00000 161 -4.4674 2.00000 162 -4.4024 2.00000 163 -4.3821 2.00000 164 -4.3462 2.00000 165 -4.3344 2.00000 166 -4.3139 2.00000 167 -4.1574 2.00000 168 -4.1200 2.00000 169 -3.7960 2.00000 170 -3.7357 2.00000 171 -3.7277 2.00000 172 -3.6529 2.00000 173 -3.6065 2.00000 174 -3.5980 2.00000 175 -3.5030 2.00000 176 -3.4921 2.00000 177 -3.4859 2.00000 178 -3.4078 2.00000 179 -3.3813 2.00000 180 -3.3729 2.00000 181 -3.2962 2.00000 182 -3.2560 2.00000 183 -3.2363 2.00000 184 -3.2153 2.00000 185 -3.1942 2.00000 186 -3.1427 2.00000 187 -3.1356 2.00000 188 -3.1309 2.00000 189 -3.0989 2.00000 190 -3.0794 2.00000 191 -3.0427 2.00000 192 -2.9904 2.00000 193 -2.9613 2.00000 194 -2.9351 2.00000 195 -2.8802 2.00000 196 -2.8745 2.00000 197 -2.8743 2.00000 198 -2.8319 2.00000 199 -2.7779 2.00000 200 -2.7591 2.00000 201 -2.7003 2.00000 202 -2.6553 2.00000 203 -2.6058 2.00000 204 -2.5818 2.00000 205 -2.5692 2.00000 206 -2.5680 2.00000 207 -2.5611 2.00000 208 -2.4879 2.00000 209 -2.4376 2.00000 210 -2.3859 2.00000 211 -2.3066 2.00000 212 -2.2610 2.00000 213 -2.1940 2.00000 214 -2.1926 2.00000 215 -2.1576 2.00000 216 -2.1503 2.00000 217 -2.1453 2.00000 218 -2.0893 2.00000 219 -2.0019 2.00000 220 -1.9900 2.00000 221 -1.9844 2.00000 222 -1.9520 2.00000 223 -1.8967 2.00000 224 -1.7792 2.00000 225 -1.7645 2.00000 226 -1.7583 2.00000 227 -1.7551 2.00000 228 -1.6966 2.00000 229 -1.5712 2.00000 230 -1.5569 2.00000 231 -1.5168 2.00000 232 -1.5073 2.00000 233 -1.4929 2.00000 234 -1.4462 2.00000 235 -1.3657 2.00000 236 -1.3396 2.00000 237 -1.2824 2.00000 238 -1.2457 2.00000 239 -1.2381 2.00000 240 -1.2203 2.00000 241 -1.1925 2.00000 242 -1.1674 2.00000 243 -1.1392 2.00000 244 -1.1196 2.00000 245 -1.0969 2.00000 246 -1.0932 2.00000 247 -1.0318 2.00000 248 -1.0307 2.00000 249 -1.0285 2.00000 250 -1.0195 2.00000 251 -0.9963 2.00000 252 -0.9882 2.00000 253 -0.9820 2.00000 254 -0.9367 2.00000 255 -0.9139 2.00000 256 -0.9068 2.00000 257 -0.8999 2.00000 258 -0.8864 2.00000 259 -0.8780 2.00000 260 -0.8499 2.00000 261 -0.8490 2.00000 262 -0.8401 2.00000 263 -0.8034 2.00000 264 -0.7990 2.00000 265 -0.7942 2.00000 266 -0.7473 2.00000 267 -0.7415 2.00000 268 -0.7262 2.00000 269 -0.7087 2.00000 270 -0.7045 2.00000 271 -0.6885 2.00000 272 -0.6479 2.00000 273 -0.6457 2.00000 274 -0.5984 2.00000 275 -0.5855 2.00000 276 -0.5628 2.00000 277 -0.5486 2.00000 278 -0.5095 2.00000 279 -0.3208 2.00000 280 -0.3118 2.00000 281 5.2588 0.00000 282 5.4185 0.00000 283 5.4443 0.00000 284 6.0277 0.00000 285 6.6406 0.00000 286 6.6594 0.00000 287 6.8740 0.00000 288 6.9372 0.00000 289 7.0367 0.00000 290 7.0754 0.00000 291 7.1387 0.00000 292 7.1678 0.00000 293 7.3205 0.00000 294 7.3212 0.00000 295 7.3596 0.00000 296 7.3907 0.00000 297 7.3920 0.00000 298 7.4493 0.00000 299 7.4502 0.00000 300 7.5465 0.00000 301 7.6268 0.00000 302 7.7167 0.00000 303 7.7451 0.00000 304 7.8262 0.00000 305 7.8308 0.00000 306 7.8378 0.00000 307 7.8947 0.00000 308 7.8963 0.00000 309 7.9071 0.00000 310 7.9833 0.00000 311 8.0022 0.00000 312 8.0313 0.00000 313 8.0588 0.00000 314 8.0820 0.00000 315 8.1056 0.00000 316 8.1150 0.00000 317 8.1528 0.00000 318 8.1591 0.00000 319 8.1614 0.00000 320 8.2559 0.00000 321 8.2851 0.00000 322 8.3294 0.00000 323 8.3954 0.00000 324 8.4441 0.00000 325 8.4448 0.00000 326 8.5250 0.00000 327 8.5281 0.00000 328 8.5286 0.00000 329 8.5484 0.00000 330 8.6070 0.00000 331 8.6791 0.00000 332 8.6815 0.00000 333 8.7154 0.00000 334 8.7472 0.00000 335 8.7620 0.00000 336 8.7659 0.00000 337 8.7784 0.00000 338 8.8017 0.00000 339 8.8317 0.00000 340 8.8367 0.00000 341 8.9177 0.00000 342 8.9461 0.00000 343 8.9466 0.00000 344 9.0122 0.00000 345 9.0280 0.00000 346 9.0806 0.00000 347 9.0861 0.00000 348 9.1455 0.00000 349 9.1691 0.00000 350 9.1746 0.00000 351 9.2196 0.00000 352 9.2512 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9586 2.00000 2 -27.9586 2.00000 3 -27.6969 2.00000 4 -27.6968 2.00000 5 -27.5476 2.00000 6 -27.5475 2.00000 7 -27.5415 2.00000 8 -27.5413 2.00000 9 -23.4207 2.00000 10 -23.4107 2.00000 11 -23.3542 2.00000 12 -23.3506 2.00000 13 -23.1568 2.00000 14 -23.1516 2.00000 15 -23.0947 2.00000 16 -23.0903 2.00000 17 -19.8734 2.00000 18 -19.8262 2.00000 19 -19.8172 2.00000 20 -19.7555 2.00000 21 -19.7496 2.00000 22 -19.7478 2.00000 23 -19.7228 2.00000 24 -19.7215 2.00000 25 -19.6560 2.00000 26 -19.6429 2.00000 27 -19.6169 2.00000 28 -19.6136 2.00000 29 -19.5886 2.00000 30 -19.5671 2.00000 31 -19.5440 2.00000 32 -19.5317 2.00000 33 -19.5110 2.00000 34 -19.5058 2.00000 35 -19.4714 2.00000 36 -19.4665 2.00000 37 -19.2582 2.00000 38 -19.2224 2.00000 39 -19.1842 2.00000 40 -19.1806 2.00000 41 -19.1733 2.00000 42 -19.1712 2.00000 43 -19.1614 2.00000 44 -19.1460 2.00000 45 -19.1417 2.00000 46 -19.1330 2.00000 47 -19.0742 2.00000 48 -19.0717 2.00000 49 -19.0519 2.00000 50 -19.0180 2.00000 51 -18.9848 2.00000 52 -18.9606 2.00000 53 -18.9585 2.00000 54 -18.9537 2.00000 55 -18.9041 2.00000 56 -18.8955 2.00000 57 -18.8952 2.00000 58 -18.8939 2.00000 59 -18.8668 2.00000 60 -18.8398 2.00000 61 -18.8066 2.00000 62 -18.7774 2.00000 63 -13.4067 2.00000 64 -13.4061 2.00000 65 -12.8277 2.00000 66 -12.8222 2.00000 67 -12.7536 2.00000 68 -12.7528 2.00000 69 -12.6788 2.00000 70 -12.6737 2.00000 71 -11.4793 2.00000 72 -11.4785 2.00000 73 -11.4655 2.00000 74 -11.4635 2.00000 75 -11.4347 2.00000 76 -11.4341 2.00000 77 -11.2305 2.00000 78 -11.2292 2.00000 79 -11.2029 2.00000 80 -11.1983 2.00000 81 -11.1895 2.00000 82 -11.1886 2.00000 83 -11.1334 2.00000 84 -11.1224 2.00000 85 -11.1015 2.00000 86 -11.0943 2.00000 87 -11.0676 2.00000 88 -11.0639 2.00000 89 -11.0456 2.00000 90 -11.0407 2.00000 91 -11.0403 2.00000 92 -11.0384 2.00000 93 -11.0260 2.00000 94 -11.0240 2.00000 95 -9.3847 2.00000 96 -9.1918 2.00000 97 -9.1841 2.00000 98 -9.1372 2.00000 99 -8.9938 2.00000 100 -8.9406 2.00000 101 -8.9272 2.00000 102 -8.7712 2.00000 103 -7.8976 2.00000 104 -7.8415 2.00000 105 -7.8185 2.00000 106 -7.6756 2.00000 107 -7.6714 2.00000 108 -7.6461 2.00000 109 -7.5923 2.00000 110 -7.5645 2.00000 111 -7.5362 2.00000 112 -7.5029 2.00000 113 -7.4520 2.00000 114 -7.4483 2.00000 115 -7.4452 2.00000 116 -7.4180 2.00000 117 -7.3491 2.00000 118 -7.3389 2.00000 119 -7.3201 2.00000 120 -7.3027 2.00000 121 -7.2563 2.00000 122 -7.1921 2.00000 123 -7.1502 2.00000 124 -7.0932 2.00000 125 -7.0295 2.00000 126 -6.9177 2.00000 127 -6.8839 2.00000 128 -6.8813 2.00000 129 -6.7431 2.00000 130 -6.7118 2.00000 131 -6.7074 2.00000 132 -6.6438 2.00000 133 -6.5772 2.00000 134 -6.5511 2.00000 135 -6.5335 2.00000 136 -6.4659 2.00000 137 -6.3539 2.00000 138 -6.3345 2.00000 139 -6.3155 2.00000 140 -6.2701 2.00000 141 -6.2689 2.00000 142 -6.1541 2.00000 143 -6.1454 2.00000 144 -6.1217 2.00000 145 -5.9649 2.00000 146 -5.9467 2.00000 147 -5.7527 2.00000 148 -5.7196 2.00000 149 -5.3344 2.00000 150 -5.2519 2.00000 151 -5.1451 2.00000 152 -5.1184 2.00000 153 -4.9540 2.00000 154 -4.8924 2.00000 155 -4.8208 2.00000 156 -4.7941 2.00000 157 -4.7789 2.00000 158 -4.6353 2.00000 159 -4.5514 2.00000 160 -4.5053 2.00000 161 -4.4730 2.00000 162 -4.4438 2.00000 163 -4.4155 2.00000 164 -4.3411 2.00000 165 -4.3017 2.00000 166 -4.2696 2.00000 167 -4.2330 2.00000 168 -4.2092 2.00000 169 -3.7868 2.00000 170 -3.7564 2.00000 171 -3.7495 2.00000 172 -3.5979 2.00000 173 -3.5780 2.00000 174 -3.5468 2.00000 175 -3.4471 2.00000 176 -3.4049 2.00000 177 -3.3946 2.00000 178 -3.3402 2.00000 179 -3.3339 2.00000 180 -3.3172 2.00000 181 -3.3120 2.00000 182 -3.2297 2.00000 183 -3.2151 2.00000 184 -3.2113 2.00000 185 -3.1665 2.00000 186 -3.1641 2.00000 187 -3.1564 2.00000 188 -3.1194 2.00000 189 -3.1105 2.00000 190 -3.0778 2.00000 191 -3.0746 2.00000 192 -3.0692 2.00000 193 -2.9980 2.00000 194 -2.9709 2.00000 195 -2.9310 2.00000 196 -2.9071 2.00000 197 -2.8812 2.00000 198 -2.8538 2.00000 199 -2.8139 2.00000 200 -2.7886 2.00000 201 -2.7208 2.00000 202 -2.6414 2.00000 203 -2.6347 2.00000 204 -2.6242 2.00000 205 -2.6203 2.00000 206 -2.6183 2.00000 207 -2.5587 2.00000 208 -2.5325 2.00000 209 -2.4140 2.00000 210 -2.4003 2.00000 211 -2.2786 2.00000 212 -2.2361 2.00000 213 -2.2186 2.00000 214 -2.1882 2.00000 215 -2.1610 2.00000 216 -2.1404 2.00000 217 -2.1324 2.00000 218 -2.0413 2.00000 219 -2.0043 2.00000 220 -1.9478 2.00000 221 -1.9270 2.00000 222 -1.9019 2.00000 223 -1.8761 2.00000 224 -1.8083 2.00000 225 -1.7430 2.00000 226 -1.7424 2.00000 227 -1.7316 2.00000 228 -1.7228 2.00000 229 -1.5556 2.00000 230 -1.5497 2.00000 231 -1.5184 2.00000 232 -1.5108 2.00000 233 -1.5010 2.00000 234 -1.4635 2.00000 235 -1.3787 2.00000 236 -1.3609 2.00000 237 -1.2795 2.00000 238 -1.2751 2.00000 239 -1.2411 2.00000 240 -1.1858 2.00000 241 -1.1732 2.00000 242 -1.1399 2.00000 243 -1.1242 2.00000 244 -1.1220 2.00000 245 -1.1178 2.00000 246 -1.0757 2.00000 247 -1.0626 2.00000 248 -1.0459 2.00000 249 -1.0381 2.00000 250 -1.0178 2.00000 251 -0.9788 2.00000 252 -0.9764 2.00000 253 -0.9340 2.00000 254 -0.9324 2.00000 255 -0.9271 2.00000 256 -0.9042 2.00000 257 -0.9028 2.00000 258 -0.8888 2.00000 259 -0.8870 2.00000 260 -0.8748 2.00000 261 -0.8522 2.00000 262 -0.8484 2.00000 263 -0.8199 2.00000 264 -0.8188 2.00000 265 -0.8138 2.00000 266 -0.7711 2.00000 267 -0.7518 2.00000 268 -0.7351 2.00000 269 -0.7209 2.00000 270 -0.7079 2.00000 271 -0.6790 2.00000 272 -0.6532 2.00000 273 -0.6295 2.00000 274 -0.6278 2.00000 275 -0.5913 2.00000 276 -0.5655 2.00000 277 -0.5640 2.00000 278 -0.5440 2.00000 279 -0.3199 2.00000 280 -0.2983 2.00000 281 5.2975 0.00000 282 5.4584 0.00000 283 6.2624 0.00000 284 6.2727 0.00000 285 6.3720 0.00000 286 6.4776 0.00000 287 6.6851 0.00000 288 6.8172 0.00000 289 6.8279 0.00000 290 6.8761 0.00000 291 7.0233 0.00000 292 7.0871 0.00000 293 7.1034 0.00000 294 7.1840 0.00000 295 7.2818 0.00000 296 7.2827 0.00000 297 7.3113 0.00000 298 7.3830 0.00000 299 7.3842 0.00000 300 7.6143 0.00000 301 7.6207 0.00000 302 7.6240 0.00000 303 7.7543 0.00000 304 7.7586 0.00000 305 7.7715 0.00000 306 7.8378 0.00000 307 7.8843 0.00000 308 7.9623 0.00000 309 8.0048 0.00000 310 8.0479 0.00000 311 8.0507 0.00000 312 8.0514 0.00000 313 8.1015 0.00000 314 8.1059 0.00000 315 8.1160 0.00000 316 8.2224 0.00000 317 8.2346 0.00000 318 8.2704 0.00000 319 8.2796 0.00000 320 8.2917 0.00000 321 8.3823 0.00000 322 8.4138 0.00000 323 8.4356 0.00000 324 8.4499 0.00000 325 8.4790 0.00000 326 8.4959 0.00000 327 8.5119 0.00000 328 8.5911 0.00000 329 8.6008 0.00000 330 8.6248 0.00000 331 8.6500 0.00000 332 8.7412 0.00000 333 8.7756 0.00000 334 8.7977 0.00000 335 8.8045 0.00000 336 8.8169 0.00000 337 8.8590 0.00000 338 8.8863 0.00000 339 8.8881 0.00000 340 8.9121 0.00000 341 8.9251 0.00000 342 8.9513 0.00000 343 8.9710 0.00000 344 9.0017 0.00000 345 9.0849 0.00000 346 9.1058 0.00000 347 9.1226 0.00000 348 9.1240 0.00000 349 9.1308 0.00000 350 9.1661 0.00000 351 9.2412 0.00000 352 9.2447 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9586 2.00000 2 -27.9586 2.00000 3 -27.6968 2.00000 4 -27.6968 2.00000 5 -27.5475 2.00000 6 -27.5475 2.00000 7 -27.5414 2.00000 8 -27.5414 2.00000 9 -23.4199 2.00000 10 -23.4116 2.00000 11 -23.3552 2.00000 12 -23.3497 2.00000 13 -23.1574 2.00000 14 -23.1512 2.00000 15 -23.0942 2.00000 16 -23.0908 2.00000 17 -19.8727 2.00000 18 -19.8275 2.00000 19 -19.8174 2.00000 20 -19.7582 2.00000 21 -19.7460 2.00000 22 -19.7425 2.00000 23 -19.7273 2.00000 24 -19.7240 2.00000 25 -19.6498 2.00000 26 -19.6467 2.00000 27 -19.6205 2.00000 28 -19.6170 2.00000 29 -19.5795 2.00000 30 -19.5716 2.00000 31 -19.5439 2.00000 32 -19.5324 2.00000 33 -19.5091 2.00000 34 -19.5083 2.00000 35 -19.4691 2.00000 36 -19.4680 2.00000 37 -19.2554 2.00000 38 -19.2251 2.00000 39 -19.1856 2.00000 40 -19.1795 2.00000 41 -19.1777 2.00000 42 -19.1705 2.00000 43 -19.1629 2.00000 44 -19.1456 2.00000 45 -19.1416 2.00000 46 -19.1330 2.00000 47 -19.0724 2.00000 48 -19.0579 2.00000 49 -19.0561 2.00000 50 -19.0262 2.00000 51 -18.9851 2.00000 52 -18.9610 2.00000 53 -18.9573 2.00000 54 -18.9541 2.00000 55 -18.9050 2.00000 56 -18.8961 2.00000 57 -18.8951 2.00000 58 -18.8925 2.00000 59 -18.8668 2.00000 60 -18.8400 2.00000 61 -18.8067 2.00000 62 -18.7776 2.00000 63 -13.4065 2.00000 64 -13.4063 2.00000 65 -12.8251 2.00000 66 -12.8249 2.00000 67 -12.7535 2.00000 68 -12.7528 2.00000 69 -12.6761 2.00000 70 -12.6760 2.00000 71 -11.4792 2.00000 72 -11.4789 2.00000 73 -11.4649 2.00000 74 -11.4641 2.00000 75 -11.4346 2.00000 76 -11.4343 2.00000 77 -11.2299 2.00000 78 -11.2298 2.00000 79 -11.2016 2.00000 80 -11.2010 2.00000 81 -11.1890 2.00000 82 -11.1884 2.00000 83 -11.1284 2.00000 84 -11.1282 2.00000 85 -11.0975 2.00000 86 -11.0975 2.00000 87 -11.0657 2.00000 88 -11.0656 2.00000 89 -11.0439 2.00000 90 -11.0437 2.00000 91 -11.0389 2.00000 92 -11.0388 2.00000 93 -11.0250 2.00000 94 -11.0249 2.00000 95 -9.3855 2.00000 96 -9.1909 2.00000 97 -9.1812 2.00000 98 -9.1304 2.00000 99 -8.9975 2.00000 100 -8.9488 2.00000 101 -8.9287 2.00000 102 -8.7676 2.00000 103 -7.8974 2.00000 104 -7.8441 2.00000 105 -7.8149 2.00000 106 -7.6769 2.00000 107 -7.6764 2.00000 108 -7.6128 2.00000 109 -7.6027 2.00000 110 -7.5736 2.00000 111 -7.5641 2.00000 112 -7.5283 2.00000 113 -7.4588 2.00000 114 -7.4383 2.00000 115 -7.4113 2.00000 116 -7.3741 2.00000 117 -7.3659 2.00000 118 -7.3570 2.00000 119 -7.3077 2.00000 120 -7.2987 2.00000 121 -7.2521 2.00000 122 -7.2043 2.00000 123 -7.1539 2.00000 124 -7.0953 2.00000 125 -7.0348 2.00000 126 -6.9120 2.00000 127 -6.8878 2.00000 128 -6.8723 2.00000 129 -6.7436 2.00000 130 -6.7252 2.00000 131 -6.7046 2.00000 132 -6.6604 2.00000 133 -6.5659 2.00000 134 -6.5599 2.00000 135 -6.5268 2.00000 136 -6.4843 2.00000 137 -6.3412 2.00000 138 -6.3228 2.00000 139 -6.2894 2.00000 140 -6.2870 2.00000 141 -6.2664 2.00000 142 -6.1554 2.00000 143 -6.1443 2.00000 144 -6.1339 2.00000 145 -5.9590 2.00000 146 -5.9520 2.00000 147 -5.7421 2.00000 148 -5.7300 2.00000 149 -5.3078 2.00000 150 -5.2646 2.00000 151 -5.1443 2.00000 152 -5.1418 2.00000 153 -4.9212 2.00000 154 -4.9089 2.00000 155 -4.8500 2.00000 156 -4.7926 2.00000 157 -4.7146 2.00000 158 -4.6968 2.00000 159 -4.5127 2.00000 160 -4.4863 2.00000 161 -4.4813 2.00000 162 -4.4581 2.00000 163 -4.3991 2.00000 164 -4.3856 2.00000 165 -4.3029 2.00000 166 -4.2754 2.00000 167 -4.2325 2.00000 168 -4.2080 2.00000 169 -3.8003 2.00000 170 -3.7573 2.00000 171 -3.7325 2.00000 172 -3.5783 2.00000 173 -3.5760 2.00000 174 -3.5659 2.00000 175 -3.4587 2.00000 176 -3.3931 2.00000 177 -3.3741 2.00000 178 -3.3457 2.00000 179 -3.3311 2.00000 180 -3.3285 2.00000 181 -3.3170 2.00000 182 -3.2271 2.00000 183 -3.2206 2.00000 184 -3.2040 2.00000 185 -3.1811 2.00000 186 -3.1670 2.00000 187 -3.1599 2.00000 188 -3.1105 2.00000 189 -3.1006 2.00000 190 -3.0844 2.00000 191 -3.0727 2.00000 192 -3.0445 2.00000 193 -3.0105 2.00000 194 -2.9495 2.00000 195 -2.9212 2.00000 196 -2.9121 2.00000 197 -2.8826 2.00000 198 -2.8311 2.00000 199 -2.8029 2.00000 200 -2.7882 2.00000 201 -2.7199 2.00000 202 -2.7186 2.00000 203 -2.6469 2.00000 204 -2.6299 2.00000 205 -2.6056 2.00000 206 -2.5807 2.00000 207 -2.5642 2.00000 208 -2.5587 2.00000 209 -2.4069 2.00000 210 -2.3763 2.00000 211 -2.2636 2.00000 212 -2.2545 2.00000 213 -2.1918 2.00000 214 -2.1870 2.00000 215 -2.1764 2.00000 216 -2.1513 2.00000 217 -2.1337 2.00000 218 -2.0447 2.00000 219 -2.0157 2.00000 220 -1.9514 2.00000 221 -1.9336 2.00000 222 -1.8839 2.00000 223 -1.8814 2.00000 224 -1.8065 2.00000 225 -1.7501 2.00000 226 -1.7433 2.00000 227 -1.7387 2.00000 228 -1.7338 2.00000 229 -1.5536 2.00000 230 -1.5457 2.00000 231 -1.5231 2.00000 232 -1.5086 2.00000 233 -1.4699 2.00000 234 -1.4685 2.00000 235 -1.3840 2.00000 236 -1.3560 2.00000 237 -1.2888 2.00000 238 -1.2770 2.00000 239 -1.2380 2.00000 240 -1.1896 2.00000 241 -1.1652 2.00000 242 -1.1459 2.00000 243 -1.1281 2.00000 244 -1.1280 2.00000 245 -1.1014 2.00000 246 -1.0995 2.00000 247 -1.0671 2.00000 248 -1.0276 2.00000 249 -1.0197 2.00000 250 -1.0134 2.00000 251 -0.9845 2.00000 252 -0.9824 2.00000 253 -0.9589 2.00000 254 -0.9520 2.00000 255 -0.9419 2.00000 256 -0.9101 2.00000 257 -0.8817 2.00000 258 -0.8768 2.00000 259 -0.8638 2.00000 260 -0.8627 2.00000 261 -0.8425 2.00000 262 -0.8365 2.00000 263 -0.8117 2.00000 264 -0.8108 2.00000 265 -0.7934 2.00000 266 -0.7842 2.00000 267 -0.7719 2.00000 268 -0.7662 2.00000 269 -0.7187 2.00000 270 -0.6999 2.00000 271 -0.6762 2.00000 272 -0.6683 2.00000 273 -0.6311 2.00000 274 -0.6304 2.00000 275 -0.6122 2.00000 276 -0.5712 2.00000 277 -0.5603 2.00000 278 -0.5108 2.00000 279 -0.3192 2.00000 280 -0.3131 2.00000 281 5.4683 0.00000 282 5.6919 0.00000 283 5.8412 0.00000 284 5.9150 0.00000 285 6.4328 0.00000 286 6.4995 0.00000 287 6.6402 0.00000 288 6.8159 0.00000 289 6.8177 0.00000 290 6.9248 0.00000 291 7.0839 0.00000 292 7.1036 0.00000 293 7.2246 0.00000 294 7.2613 0.00000 295 7.3029 0.00000 296 7.3441 0.00000 297 7.3812 0.00000 298 7.4745 0.00000 299 7.5305 0.00000 300 7.5629 0.00000 301 7.5974 0.00000 302 7.6190 0.00000 303 7.6421 0.00000 304 7.7759 0.00000 305 7.8147 0.00000 306 7.8787 0.00000 307 7.9190 0.00000 308 7.9305 0.00000 309 7.9503 0.00000 310 7.9739 0.00000 311 8.0562 0.00000 312 8.0798 0.00000 313 8.0807 0.00000 314 8.1052 0.00000 315 8.1573 0.00000 316 8.1894 0.00000 317 8.2209 0.00000 318 8.2322 0.00000 319 8.2554 0.00000 320 8.2599 0.00000 321 8.3810 0.00000 322 8.3936 0.00000 323 8.4113 0.00000 324 8.4452 0.00000 325 8.4803 0.00000 326 8.5004 0.00000 327 8.5251 0.00000 328 8.5567 0.00000 329 8.5841 0.00000 330 8.5901 0.00000 331 8.6432 0.00000 332 8.6680 0.00000 333 8.7015 0.00000 334 8.7424 0.00000 335 8.7631 0.00000 336 8.8165 0.00000 337 8.8259 0.00000 338 8.8463 0.00000 339 8.8899 0.00000 340 8.9144 0.00000 341 8.9380 0.00000 342 9.0112 0.00000 343 9.0780 0.00000 344 9.0806 0.00000 345 9.0958 0.00000 346 9.1012 0.00000 347 9.1514 0.00000 348 9.1791 0.00000 349 9.1877 0.00000 350 9.2061 0.00000 351 9.2239 0.00000 352 9.2687 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9586 2.00000 2 -27.9586 2.00000 3 -27.6969 2.00000 4 -27.6968 2.00000 5 -27.5476 2.00000 6 -27.5475 2.00000 7 -27.5415 2.00000 8 -27.5413 2.00000 9 -23.4191 2.00000 10 -23.4124 2.00000 11 -23.3560 2.00000 12 -23.3489 2.00000 13 -23.1579 2.00000 14 -23.1507 2.00000 15 -23.0937 2.00000 16 -23.0914 2.00000 17 -19.8727 2.00000 18 -19.8274 2.00000 19 -19.8183 2.00000 20 -19.7473 2.00000 21 -19.7465 2.00000 22 -19.7410 2.00000 23 -19.7372 2.00000 24 -19.7271 2.00000 25 -19.6500 2.00000 26 -19.6474 2.00000 27 -19.6170 2.00000 28 -19.6137 2.00000 29 -19.5855 2.00000 30 -19.5699 2.00000 31 -19.5439 2.00000 32 -19.5322 2.00000 33 -19.5105 2.00000 34 -19.5078 2.00000 35 -19.4698 2.00000 36 -19.4666 2.00000 37 -19.2524 2.00000 38 -19.2265 2.00000 39 -19.1916 2.00000 40 -19.1816 2.00000 41 -19.1741 2.00000 42 -19.1694 2.00000 43 -19.1658 2.00000 44 -19.1452 2.00000 45 -19.1417 2.00000 46 -19.1330 2.00000 47 -19.0599 2.00000 48 -19.0587 2.00000 49 -19.0572 2.00000 50 -19.0304 2.00000 51 -18.9866 2.00000 52 -18.9610 2.00000 53 -18.9574 2.00000 54 -18.9549 2.00000 55 -18.9059 2.00000 56 -18.8974 2.00000 57 -18.8935 2.00000 58 -18.8916 2.00000 59 -18.8666 2.00000 60 -18.8402 2.00000 61 -18.8066 2.00000 62 -18.7777 2.00000 63 -13.4069 2.00000 64 -13.4059 2.00000 65 -12.8274 2.00000 66 -12.8226 2.00000 67 -12.7544 2.00000 68 -12.7518 2.00000 69 -12.6787 2.00000 70 -12.6735 2.00000 71 -11.4791 2.00000 72 -11.4790 2.00000 73 -11.4663 2.00000 74 -11.4628 2.00000 75 -11.4345 2.00000 76 -11.4343 2.00000 77 -11.2306 2.00000 78 -11.2291 2.00000 79 -11.2025 2.00000 80 -11.1993 2.00000 81 -11.1896 2.00000 82 -11.1891 2.00000 83 -11.1338 2.00000 84 -11.1218 2.00000 85 -11.1010 2.00000 86 -11.0954 2.00000 87 -11.0680 2.00000 88 -11.0633 2.00000 89 -11.0458 2.00000 90 -11.0404 2.00000 91 -11.0401 2.00000 92 -11.0388 2.00000 93 -11.0260 2.00000 94 -11.0239 2.00000 95 -9.3862 2.00000 96 -9.1879 2.00000 97 -9.1796 2.00000 98 -9.1228 2.00000 99 -9.0057 2.00000 100 -8.9493 2.00000 101 -8.9347 2.00000 102 -8.7639 2.00000 103 -7.8988 2.00000 104 -7.8450 2.00000 105 -7.8126 2.00000 106 -7.6861 2.00000 107 -7.6625 2.00000 108 -7.6112 2.00000 109 -7.6070 2.00000 110 -7.5959 2.00000 111 -7.5622 2.00000 112 -7.5014 2.00000 113 -7.4580 2.00000 114 -7.4425 2.00000 115 -7.4186 2.00000 116 -7.4050 2.00000 117 -7.3434 2.00000 118 -7.3198 2.00000 119 -7.3132 2.00000 120 -7.2933 2.00000 121 -7.2582 2.00000 122 -7.2280 2.00000 123 -7.1483 2.00000 124 -7.1080 2.00000 125 -7.0260 2.00000 126 -6.9065 2.00000 127 -6.8681 2.00000 128 -6.8663 2.00000 129 -6.7580 2.00000 130 -6.7528 2.00000 131 -6.6989 2.00000 132 -6.6266 2.00000 133 -6.6068 2.00000 134 -6.5933 2.00000 135 -6.5123 2.00000 136 -6.4663 2.00000 137 -6.3213 2.00000 138 -6.3063 2.00000 139 -6.2966 2.00000 140 -6.2927 2.00000 141 -6.2672 2.00000 142 -6.1671 2.00000 143 -6.1542 2.00000 144 -6.1199 2.00000 145 -5.9731 2.00000 146 -5.9350 2.00000 147 -5.7421 2.00000 148 -5.7351 2.00000 149 -5.3171 2.00000 150 -5.2097 2.00000 151 -5.1856 2.00000 152 -5.1381 2.00000 153 -4.9272 2.00000 154 -4.9078 2.00000 155 -4.8621 2.00000 156 -4.7789 2.00000 157 -4.7660 2.00000 158 -4.6335 2.00000 159 -4.5160 2.00000 160 -4.4790 2.00000 161 -4.4728 2.00000 162 -4.4683 2.00000 163 -4.4282 2.00000 164 -4.3854 2.00000 165 -4.2996 2.00000 166 -4.2828 2.00000 167 -4.2242 2.00000 168 -4.2183 2.00000 169 -3.7924 2.00000 170 -3.7565 2.00000 171 -3.7495 2.00000 172 -3.5975 2.00000 173 -3.5715 2.00000 174 -3.5332 2.00000 175 -3.4437 2.00000 176 -3.3719 2.00000 177 -3.3653 2.00000 178 -3.3624 2.00000 179 -3.3506 2.00000 180 -3.3194 2.00000 181 -3.2977 2.00000 182 -3.2645 2.00000 183 -3.2357 2.00000 184 -3.1842 2.00000 185 -3.1673 2.00000 186 -3.1639 2.00000 187 -3.1519 2.00000 188 -3.1290 2.00000 189 -3.0874 2.00000 190 -3.0773 2.00000 191 -3.0618 2.00000 192 -3.0521 2.00000 193 -2.9971 2.00000 194 -2.9639 2.00000 195 -2.9386 2.00000 196 -2.9326 2.00000 197 -2.8915 2.00000 198 -2.8211 2.00000 199 -2.8057 2.00000 200 -2.7746 2.00000 201 -2.7204 2.00000 202 -2.7030 2.00000 203 -2.6436 2.00000 204 -2.6366 2.00000 205 -2.6051 2.00000 206 -2.5638 2.00000 207 -2.5625 2.00000 208 -2.5533 2.00000 209 -2.4438 2.00000 210 -2.3620 2.00000 211 -2.2708 2.00000 212 -2.2346 2.00000 213 -2.2008 2.00000 214 -2.1892 2.00000 215 -2.1555 2.00000 216 -2.1554 2.00000 217 -2.1476 2.00000 218 -2.0369 2.00000 219 -2.0301 2.00000 220 -1.9570 2.00000 221 -1.9282 2.00000 222 -1.8901 2.00000 223 -1.8860 2.00000 224 -1.8042 2.00000 225 -1.7717 2.00000 226 -1.7434 2.00000 227 -1.7423 2.00000 228 -1.7306 2.00000 229 -1.5468 2.00000 230 -1.5462 2.00000 231 -1.5263 2.00000 232 -1.5052 2.00000 233 -1.4686 2.00000 234 -1.4536 2.00000 235 -1.3721 2.00000 236 -1.3521 2.00000 237 -1.2800 2.00000 238 -1.2780 2.00000 239 -1.2290 2.00000 240 -1.2270 2.00000 241 -1.1850 2.00000 242 -1.1654 2.00000 243 -1.1371 2.00000 244 -1.1305 2.00000 245 -1.1145 2.00000 246 -1.1082 2.00000 247 -1.0287 2.00000 248 -1.0284 2.00000 249 -1.0247 2.00000 250 -1.0144 2.00000 251 -0.9965 2.00000 252 -0.9525 2.00000 253 -0.9343 2.00000 254 -0.9238 2.00000 255 -0.9139 2.00000 256 -0.9113 2.00000 257 -0.8945 2.00000 258 -0.8937 2.00000 259 -0.8881 2.00000 260 -0.8521 2.00000 261 -0.8512 2.00000 262 -0.8338 2.00000 263 -0.8222 2.00000 264 -0.8012 2.00000 265 -0.7948 2.00000 266 -0.7920 2.00000 267 -0.7650 2.00000 268 -0.7435 2.00000 269 -0.7270 2.00000 270 -0.7125 2.00000 271 -0.6691 2.00000 272 -0.6520 2.00000 273 -0.6467 2.00000 274 -0.6379 2.00000 275 -0.6180 2.00000 276 -0.5984 2.00000 277 -0.5493 2.00000 278 -0.5031 2.00000 279 -0.3175 2.00000 280 -0.3088 2.00000 281 5.5653 0.00000 282 5.7059 0.00000 283 5.9819 0.00000 284 6.0454 0.00000 285 6.1035 0.00000 286 6.2112 0.00000 287 6.4575 0.00000 288 6.6918 0.00000 289 7.0000 0.00000 290 7.0264 0.00000 291 7.1829 0.00000 292 7.1892 0.00000 293 7.2298 0.00000 294 7.3571 0.00000 295 7.3775 0.00000 296 7.3954 0.00000 297 7.4026 0.00000 298 7.4168 0.00000 299 7.4697 0.00000 300 7.5814 0.00000 301 7.6058 0.00000 302 7.6796 0.00000 303 7.7779 0.00000 304 7.7802 0.00000 305 7.8180 0.00000 306 7.8510 0.00000 307 7.8610 0.00000 308 7.9114 0.00000 309 7.9846 0.00000 310 8.0033 0.00000 311 8.0135 0.00000 312 8.0916 0.00000 313 8.1213 0.00000 314 8.1324 0.00000 315 8.1503 0.00000 316 8.1597 0.00000 317 8.2034 0.00000 318 8.2504 0.00000 319 8.2725 0.00000 320 8.2822 0.00000 321 8.3174 0.00000 322 8.3583 0.00000 323 8.3890 0.00000 324 8.4157 0.00000 325 8.4438 0.00000 326 8.4502 0.00000 327 8.4838 0.00000 328 8.5262 0.00000 329 8.5719 0.00000 330 8.5751 0.00000 331 8.6048 0.00000 332 8.6528 0.00000 333 8.7026 0.00000 334 8.7624 0.00000 335 8.7936 0.00000 336 8.8117 0.00000 337 8.8195 0.00000 338 8.8577 0.00000 339 8.8867 0.00000 340 8.8890 0.00000 341 8.9422 0.00000 342 8.9513 0.00000 343 8.9871 0.00000 344 9.0770 0.00000 345 9.0771 0.00000 346 9.1515 0.00000 347 9.1651 0.00000 348 9.2327 0.00000 349 9.2443 0.00000 350 9.2740 0.00000 351 9.3107 0.00000 352 9.3120 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.158 -2.165 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.718 -0.000 -0.000 -16.472 -0.000 -0.000 -0.001 -0.001 -0.000 -16.721 0.002 -0.000 -16.475 0.002 -0.001 -0.002 -0.000 0.002 -16.720 -0.000 0.002 -16.475 0.000 0.000 -16.472 -0.000 -0.000 -16.223 -0.000 -0.000 -0.001 -0.001 -0.000 -16.475 0.002 -0.000 -16.226 0.002 -0.001 -0.002 -0.000 0.002 -16.475 -0.000 0.002 -16.226 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.012 -0.030 0.000 0.013 0.030 0.000 0.000 0.001 -0.001 0.001 -0.006 0.225 0.000 0.068 0.029 0.000 -0.060 -0.012 0.000 0.000 0.001 0.000 -0.001 0.000 0.000 3.450 0.000 0.000 -1.418 0.000 0.000 0.037 0.006 0.000 0.000 0.000 -0.012 0.068 0.000 3.267 0.037 0.000 -1.273 -0.022 0.000 0.000 0.030 -0.014 -0.005 -0.030 0.029 0.000 0.037 3.284 0.000 -0.022 -1.280 0.000 0.000 -0.022 -0.010 -0.006 0.000 0.000 -1.418 0.000 0.000 1.398 0.000 0.000 -0.029 -0.005 0.000 0.000 0.000 0.013 -0.060 0.000 -1.273 -0.022 0.000 1.288 0.007 0.000 0.000 -0.025 0.015 0.004 0.030 -0.012 0.000 -0.022 -1.280 0.000 0.007 1.287 0.000 0.000 0.017 0.010 0.008 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.005 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.030 -0.022 0.000 -0.025 0.017 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.010 0.000 0.015 0.010 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.005 -0.006 0.000 0.004 0.008 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3004912 Edisp (eV): -12.76738 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.66633 1163.66633 1163.66633 Ewald -5523.44487 -8399.01816 -7215.93992 -0.00000 0.00000 389.93817 Hartree 5748.79655 3846.69615 4362.03171 -0.00002 0.00001 254.62892 E(xc) -2509.88218 -2514.38149 -2510.66119 0.00014 0.00003 1.30205 Local -8523.27705 -3956.60819 -5431.17107 0.00184 -0.00001 -619.16730 n-local -688.25004 -697.62884 -687.73992 -0.01492 -0.00033 -1.95177 augment 157.53568 170.81244 155.46753 -0.00181 -0.00021 -0.67313 Kinetic 10189.30600 10401.54584 10178.08627 0.06309 0.00170 -24.55618 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.91309 -15.08799 -13.75720 -0.00000 0.00000 0.39650 ------------------------------------------------------------------------------------- Total 0.53732 -0.00390 -0.01747 0.00000 0.00000 -0.08273 in kB 0.58016 -0.00421 -0.01886 0.00000 0.00000 -0.08933 external pressure = 0.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1483.87 direct lattice vectors reciprocal lattice vectors 19.782401707 0.000000000 -0.119422213 0.050578186 -0.062842050 0.004672461 9.891200854 7.956455970 -0.059711106 0.000000000 0.125684099 0.000000000 -0.871410230 0.000000000 9.432792125 0.000640336 0.000000000 0.106072304 length of vectors 19.782762167 12.694274746 9.472957462 0.080802896 0.125684099 0.106074237 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.501E-05 0.482E+02 0.128E+03 -.839E-11 -.485E+02 0.700E+00 0.136E-19 0.358E+00 0.265E-02 -.226E-05 -.266E-02 0.128E+03 -.501E-05 -.482E+02 -.128E+03 0.187E-11 0.485E+02 -.700E+00 -.136E-19 -.358E+00 -.265E-02 0.226E-05 0.266E-02 -.134E+03 0.459E-05 0.610E+02 0.134E+03 -.626E-11 -.610E+02 0.375E+00 -.212E-21 -.825E-01 0.539E-02 0.159E-05 0.698E-02 0.134E+03 -.459E-05 -.610E+02 -.134E+03 0.554E-11 0.610E+02 -.375E+00 0.212E-21 0.825E-01 -.539E-02 -.159E-05 -.698E-02 -.376E+02 -.760E+02 -.646E+02 0.371E+02 0.754E+02 0.651E+02 0.399E+00 0.598E+00 -.391E+00 0.176E-02 0.489E-02 0.125E-03 0.376E+02 -.760E+02 0.646E+02 -.371E+02 0.754E+02 -.651E+02 -.399E+00 0.598E+00 0.391E+00 -.176E-02 0.489E-02 -.126E-03 0.376E+02 0.760E+02 0.646E+02 -.371E+02 -.754E+02 -.651E+02 -.399E+00 -.598E+00 0.391E+00 -.176E-02 -.489E-02 -.125E-03 -.376E+02 0.760E+02 -.646E+02 0.371E+02 -.754E+02 0.651E+02 0.399E+00 -.598E+00 -.391E+00 0.176E-02 -.489E-02 0.126E-03 -.663E-12 0.145E-13 -.221E-11 -.387E-12 -.228E-12 -.299E-12 0.438E-28 0.000E+00 0.316E-29 0.236E-12 -.471E-12 0.445E-12 0.204E-13 0.826E-13 -.547E-14 -.268E-11 0.783E-13 -.384E-11 -.631E-29 0.000E+00 0.000E+00 0.379E-12 -.332E-12 -.240E-12 -.705E-13 -.265E-13 -.219E-13 -.171E-11 -.350E-11 0.513E-11 -.631E-28 0.000E+00 0.000E+00 -.622E-14 0.597E-12 -.421E-12 -.505E-12 -.451E-12 0.186E-11 0.279E-11 0.245E-11 0.236E-12 0.126E-28 0.000E+00 0.000E+00 0.504E-12 -.471E-12 -.138E-12 -.166E+01 0.318E+00 0.131E+01 0.153E+01 -.226E+00 -.151E+01 0.134E+00 -.100E+00 0.222E+00 -.538E-03 -.269E-03 -.212E-03 0.166E+01 0.318E+00 -.131E+01 -.153E+01 -.226E+00 0.151E+01 -.134E+00 -.100E+00 -.222E+00 0.539E-03 -.269E-03 0.212E-03 0.166E+01 -.318E+00 -.131E+01 -.153E+01 0.226E+00 0.151E+01 -.134E+00 0.100E+00 -.222E+00 0.538E-03 0.269E-03 0.212E-03 -.166E+01 -.318E+00 0.131E+01 0.153E+01 0.226E+00 -.151E+01 0.134E+00 0.100E+00 0.222E+00 -.539E-03 0.269E-03 -.212E-03 -.546E+02 0.190E+01 -.360E+01 0.533E+02 -.354E+01 0.410E+01 0.130E+01 0.167E+01 -.501E+00 0.312E-02 0.280E-03 0.345E-02 0.546E+02 0.190E+01 0.360E+01 -.533E+02 -.354E+01 -.410E+01 -.130E+01 0.167E+01 0.501E+00 -.312E-02 0.281E-03 -.345E-02 0.546E+02 -.190E+01 0.360E+01 -.533E+02 0.354E+01 -.410E+01 -.130E+01 -.167E+01 0.501E+00 -.312E-02 -.280E-03 -.345E-02 -.546E+02 -.190E+01 -.360E+01 0.533E+02 0.354E+01 0.410E+01 0.130E+01 -.167E+01 -.501E+00 0.312E-02 -.281E-03 0.345E-02 0.510E+02 0.346E+01 0.106E+02 -.537E+02 -.190E+01 -.108E+02 0.278E+01 -.158E+01 0.227E+00 -.604E-02 0.246E-03 0.104E-02 -.510E+02 0.346E+01 -.106E+02 0.537E+02 -.190E+01 0.108E+02 -.278E+01 -.158E+01 -.227E+00 0.604E-02 0.247E-03 -.104E-02 -.510E+02 -.346E+01 -.106E+02 0.537E+02 0.190E+01 0.108E+02 -.278E+01 0.158E+01 -.227E+00 0.604E-02 -.246E-03 -.104E-02 0.510E+02 -.346E+01 0.106E+02 -.537E+02 0.190E+01 -.108E+02 0.278E+01 0.158E+01 0.227E+00 -.604E-02 -.247E-03 0.104E-02 0.940E+01 -.234E-05 -.465E+02 -.976E+01 0.403E-11 0.467E+02 0.321E+00 0.000E+00 -.262E+00 0.364E-02 0.154E-05 0.293E-02 -.940E+01 0.234E-05 0.465E+02 0.976E+01 -.563E-11 -.467E+02 -.321E+00 0.000E+00 0.262E+00 -.364E-02 -.154E-05 -.293E-02 0.326E+02 -.420E-05 0.656E+02 -.332E+02 -.120E-10 -.661E+02 0.606E+00 0.000E+00 0.561E+00 0.581E-02 0.112E-05 0.272E-02 -.326E+02 0.420E-05 -.656E+02 0.332E+02 0.154E-11 0.661E+02 -.606E+00 0.000E+00 -.561E+00 -.581E-02 -.112E-05 -.272E-02 0.159E+02 -.772E+02 0.301E+02 -.162E+02 0.774E+02 -.305E+02 0.367E+00 -.669E-01 0.316E+00 0.124E-02 -.164E-04 -.297E-02 -.159E+02 -.772E+02 -.301E+02 0.162E+02 0.774E+02 0.305E+02 -.367E+00 -.669E-01 -.316E+00 -.124E-02 -.141E-04 0.297E-02 -.159E+02 0.772E+02 -.301E+02 0.162E+02 -.774E+02 0.305E+02 -.367E+00 0.669E-01 -.316E+00 -.124E-02 0.164E-04 0.297E-02 0.159E+02 0.772E+02 0.301E+02 -.162E+02 -.774E+02 -.305E+02 0.367E+00 0.669E-01 0.316E+00 0.124E-02 0.141E-04 -.297E-02 0.214E+02 -.220E+03 0.959E+02 -.313E+02 0.256E+03 -.115E+03 0.992E+01 -.359E+02 0.193E+02 0.566E-02 -.146E-02 0.294E-02 -.214E+02 -.220E+03 -.959E+02 0.313E+02 0.256E+03 0.115E+03 -.992E+01 -.359E+02 -.193E+02 -.566E-02 -.146E-02 -.294E-02 -.214E+02 0.220E+03 -.959E+02 0.313E+02 -.256E+03 0.115E+03 -.992E+01 0.359E+02 -.193E+02 -.566E-02 0.146E-02 -.294E-02 0.214E+02 0.220E+03 0.959E+02 -.313E+02 -.256E+03 -.115E+03 0.992E+01 0.359E+02 0.193E+02 0.566E-02 0.146E-02 0.294E-02 0.935E+01 0.227E+03 0.111E+03 -.176E+02 -.263E+03 -.132E+03 0.836E+01 0.366E+02 0.218E+02 -.110E-02 0.320E-03 0.287E-02 -.935E+01 0.227E+03 -.111E+03 0.176E+02 -.263E+03 0.132E+03 -.836E+01 0.366E+02 -.218E+02 0.111E-02 0.320E-03 -.287E-02 -.935E+01 -.227E+03 -.111E+03 0.176E+02 0.263E+03 0.132E+03 -.836E+01 -.366E+02 -.218E+02 0.110E-02 -.320E-03 -.287E-02 0.935E+01 -.227E+03 0.111E+03 -.176E+02 0.263E+03 -.132E+03 0.836E+01 -.366E+02 0.218E+02 -.111E-02 -.320E-03 0.287E-02 0.397E+02 0.792E+01 -.230E+03 -.547E+02 -.889E+01 0.271E+03 0.151E+02 0.979E+00 -.409E+02 0.451E-02 0.328E-02 0.406E-04 -.397E+02 0.792E+01 0.230E+03 0.547E+02 -.889E+01 -.271E+03 -.151E+02 0.979E+00 0.409E+02 -.451E-02 0.328E-02 -.407E-04 -.397E+02 -.792E+01 0.230E+03 0.547E+02 0.889E+01 -.271E+03 -.151E+02 -.979E+00 0.409E+02 -.451E-02 -.328E-02 -.406E-04 0.397E+02 -.792E+01 -.230E+03 -.547E+02 0.889E+01 0.271E+03 0.151E+02 -.979E+00 -.409E+02 0.451E-02 -.328E-02 0.407E-04 -.103E+02 -.198E+03 0.108E+03 0.177E+01 0.232E+03 -.126E+03 0.865E+01 -.341E+02 0.181E+02 -.192E-02 -.193E-02 -.268E-02 0.103E+02 -.198E+03 -.108E+03 -.177E+01 0.232E+03 0.126E+03 -.865E+01 -.341E+02 -.181E+02 0.192E-02 -.193E-02 0.268E-02 0.103E+02 0.198E+03 -.108E+03 -.177E+01 -.232E+03 0.126E+03 -.865E+01 0.341E+02 -.181E+02 0.192E-02 0.193E-02 0.268E-02 -.103E+02 0.198E+03 0.108E+03 0.177E+01 -.232E+03 -.126E+03 0.865E+01 0.341E+02 0.181E+02 -.192E-02 0.193E-02 -.268E-02 0.115E+02 0.195E+03 0.107E+03 -.225E+02 -.227E+03 -.124E+03 0.111E+02 0.316E+02 0.171E+02 0.578E-02 -.373E-02 0.557E-02 -.115E+02 0.195E+03 -.107E+03 0.225E+02 -.227E+03 0.124E+03 -.111E+02 0.316E+02 -.171E+02 -.578E-02 -.373E-02 -.557E-02 -.115E+02 -.195E+03 -.107E+03 0.225E+02 0.227E+03 0.124E+03 -.111E+02 -.316E+02 -.171E+02 -.578E-02 0.373E-02 -.557E-02 0.115E+02 -.195E+03 0.107E+03 -.225E+02 0.227E+03 -.124E+03 0.111E+02 -.316E+02 0.171E+02 0.578E-02 0.373E-02 0.557E-02 0.238E+02 -.158E+01 -.222E+03 -.363E+02 0.203E+01 0.262E+03 0.125E+02 -.416E+00 -.396E+02 0.562E-02 -.265E-02 0.353E-02 -.238E+02 -.158E+01 0.222E+03 0.363E+02 0.203E+01 -.262E+03 -.125E+02 -.416E+00 0.396E+02 -.562E-02 -.265E-02 -.353E-02 -.238E+02 0.158E+01 0.222E+03 0.363E+02 -.203E+01 -.262E+03 -.125E+02 0.416E+00 0.396E+02 -.562E-02 0.265E-02 -.353E-02 0.238E+02 0.158E+01 -.222E+03 -.363E+02 -.203E+01 0.262E+03 0.125E+02 0.416E+00 -.396E+02 0.562E-02 0.265E-02 0.353E-02 -.243E+03 -.473E+02 -.157E+02 0.283E+03 0.537E+02 0.206E+02 -.402E+02 -.637E+01 -.487E+01 0.446E-02 -.125E-02 -.311E-02 0.243E+03 -.473E+02 0.157E+02 -.283E+03 0.537E+02 -.206E+02 0.402E+02 -.637E+01 0.487E+01 -.446E-02 -.125E-02 0.311E-02 0.243E+03 0.473E+02 0.157E+02 -.283E+03 -.537E+02 -.206E+02 0.402E+02 0.637E+01 0.487E+01 -.446E-02 0.125E-02 0.311E-02 -.243E+03 0.473E+02 -.157E+02 0.283E+03 -.537E+02 0.206E+02 -.402E+02 0.637E+01 -.487E+01 0.446E-02 0.125E-02 -.311E-02 -.277E+03 0.220E+02 -.122E+00 0.325E+03 -.239E+02 0.502E+00 -.475E+02 0.191E+01 -.387E+00 0.171E-03 0.147E-02 0.172E-02 0.277E+03 0.220E+02 0.122E+00 -.325E+03 -.239E+02 -.502E+00 0.475E+02 0.191E+01 0.387E+00 -.171E-03 0.147E-02 -.172E-02 0.277E+03 -.220E+02 0.122E+00 -.325E+03 0.239E+02 -.502E+00 0.475E+02 -.191E+01 0.387E+00 -.171E-03 -.147E-02 -.172E-02 -.277E+03 -.220E+02 -.122E+00 0.325E+03 0.239E+02 0.502E+00 -.475E+02 -.191E+01 -.387E+00 0.171E-03 -.147E-02 0.172E-02 -.113E+02 -.719E-05 -.114E+03 -.293E+01 -.498E-11 0.813E+02 0.141E+02 0.000E+00 0.324E+02 -.474E-02 0.513E-06 0.962E-02 0.113E+02 0.719E-05 0.114E+03 0.293E+01 0.501E-11 -.813E+02 -.141E+02 0.000E+00 -.324E+02 0.474E-02 -.513E-06 -.962E-02 0.599E-01 0.514E-05 -.998E+02 -.434E+01 0.199E-11 0.666E+02 0.432E+01 0.000E+00 0.332E+02 0.235E-02 -.403E-06 -.163E-02 -.599E-01 -.514E-05 0.998E+02 0.434E+01 -.319E-11 -.666E+02 -.432E+01 0.000E+00 -.332E+02 -.235E-02 0.403E-06 0.163E-02 0.231E+02 0.519E+02 -.272E+01 -.274E+02 -.193E+02 -.556E+01 0.439E+01 -.326E+02 0.836E+01 -.480E-02 0.243E-02 -.396E-03 -.231E+02 0.519E+02 0.272E+01 0.274E+02 -.193E+02 0.556E+01 -.439E+01 -.326E+02 -.836E+01 0.480E-02 0.243E-02 0.396E-03 -.231E+02 -.519E+02 0.272E+01 0.274E+02 0.193E+02 0.556E+01 -.439E+01 0.326E+02 -.836E+01 0.480E-02 -.243E-02 0.396E-03 0.231E+02 -.519E+02 -.272E+01 -.274E+02 0.193E+02 -.556E+01 0.439E+01 0.326E+02 0.836E+01 -.480E-02 -.243E-02 -.396E-03 0.204E+02 -.110E+03 0.130E+03 -.581E+02 0.105E+03 -.144E+03 0.377E+02 0.527E+01 0.141E+02 -.973E-03 -.453E-02 -.618E-02 -.204E+02 -.110E+03 -.130E+03 0.581E+02 0.105E+03 0.144E+03 -.377E+02 0.527E+01 -.141E+02 0.976E-03 -.453E-02 0.618E-02 -.204E+02 0.110E+03 -.130E+03 0.581E+02 -.105E+03 0.144E+03 -.377E+02 -.527E+01 -.141E+02 0.973E-03 0.453E-02 0.618E-02 0.204E+02 0.110E+03 0.130E+03 -.581E+02 -.105E+03 -.144E+03 0.377E+02 -.527E+01 0.141E+02 -.976E-03 0.453E-02 -.618E-02 0.237E+02 0.102E+03 0.104E+03 -.599E+02 -.889E+02 -.105E+03 0.361E+02 -.132E+02 0.845E+00 0.930E-02 0.778E-03 -.548E-02 -.237E+02 0.102E+03 -.104E+03 0.599E+02 -.889E+02 0.105E+03 -.361E+02 -.132E+02 -.845E+00 -.930E-02 0.777E-03 0.548E-02 -.237E+02 -.102E+03 -.104E+03 0.599E+02 0.889E+02 0.105E+03 -.361E+02 0.132E+02 -.845E+00 -.930E-02 -.778E-03 0.548E-02 0.237E+02 -.102E+03 0.104E+03 -.599E+02 0.889E+02 -.105E+03 0.361E+02 0.132E+02 0.845E+00 0.930E-02 -.777E-03 -.548E-02 -.208E+02 0.314E+02 -.260E+02 0.431E+02 -.980E+01 0.386E+02 -.223E+02 -.216E+02 -.126E+02 0.734E-02 -.330E-02 0.280E-02 0.208E+02 0.314E+02 0.260E+02 -.431E+02 -.980E+01 -.386E+02 0.223E+02 -.216E+02 0.126E+02 -.734E-02 -.330E-02 -.280E-02 0.208E+02 -.314E+02 0.260E+02 -.431E+02 0.980E+01 -.386E+02 0.223E+02 0.216E+02 0.126E+02 -.734E-02 0.330E-02 -.280E-02 -.208E+02 -.314E+02 -.260E+02 0.431E+02 0.980E+01 0.386E+02 -.223E+02 0.216E+02 -.126E+02 0.734E-02 0.330E-02 0.280E-02 0.312E+02 0.625E-05 -.524E+02 -.594E+02 0.487E-11 0.296E+02 0.282E+02 0.000E+00 0.227E+02 0.423E-02 -.114E-05 -.122E-02 -.312E+02 -.625E-05 0.524E+02 0.594E+02 -.611E-11 -.296E+02 -.282E+02 0.000E+00 -.227E+02 -.423E-02 0.114E-05 0.122E-02 -.732E+02 -.742E-05 -.349E+02 0.811E+02 -.442E-12 0.363E+02 -.789E+01 0.000E+00 -.143E+01 0.827E-03 0.954E-07 0.637E-03 0.732E+02 0.742E-05 0.349E+02 -.811E+02 0.408E-12 -.363E+02 0.789E+01 0.000E+00 0.143E+01 -.827E-03 -.954E-07 -.637E-03 0.308E+02 -.156E-05 -.922E+02 -.347E+02 -.707E-12 0.999E+02 0.393E+01 0.339E-20 -.754E+01 0.480E-03 0.880E-07 -.168E-03 -.308E+02 0.156E-05 0.922E+02 0.347E+02 0.737E-12 -.999E+02 -.393E+01 -.339E-20 0.754E+01 -.480E-03 -.880E-07 0.168E-03 -.532E+02 -.269E-05 -.371E+02 0.599E+02 0.716E-12 0.400E+02 -.672E+01 0.000E+00 -.288E+01 0.142E-02 -.131E-06 0.379E-03 0.532E+02 0.269E-05 0.371E+02 -.599E+02 -.101E-11 -.400E+02 0.672E+01 0.000E+00 0.288E+01 -.142E-02 0.131E-06 -.379E-03 0.475E+02 0.533E-06 -.876E+02 -.527E+02 0.181E-12 0.943E+02 0.514E+01 0.847E-21 -.670E+01 0.313E-03 -.136E-07 0.577E-04 -.475E+02 -.533E-06 0.876E+02 0.527E+02 -.217E-12 -.943E+02 -.514E+01 -.847E-21 0.670E+01 -.313E-03 0.136E-07 -.577E-04 -.342E+02 0.300E+02 -.477E+02 0.385E+02 -.321E+02 0.528E+02 -.425E+01 0.216E+01 -.509E+01 0.906E-06 0.447E-04 0.356E-03 0.342E+02 0.300E+02 0.477E+02 -.385E+02 -.321E+02 -.528E+02 0.425E+01 0.216E+01 0.509E+01 -.878E-06 0.443E-04 -.356E-03 0.342E+02 -.300E+02 0.477E+02 -.385E+02 0.321E+02 -.528E+02 0.425E+01 -.216E+01 0.509E+01 -.906E-06 -.447E-04 -.356E-03 -.342E+02 -.300E+02 -.477E+02 0.385E+02 0.321E+02 0.528E+02 -.425E+01 -.216E+01 -.509E+01 0.878E-06 -.443E-04 0.356E-03 0.414E+02 0.637E+02 0.225E+02 -.457E+02 -.697E+02 -.247E+02 0.428E+01 0.593E+01 0.225E+01 0.365E-04 -.607E-04 -.141E-03 -.414E+02 0.637E+02 -.225E+02 0.457E+02 -.697E+02 0.247E+02 -.428E+01 0.593E+01 -.225E+01 -.364E-04 -.611E-04 0.141E-03 -.414E+02 -.637E+02 -.225E+02 0.457E+02 0.697E+02 0.247E+02 -.428E+01 -.593E+01 -.225E+01 -.365E-04 0.607E-04 0.141E-03 0.414E+02 -.637E+02 0.225E+02 -.457E+02 0.697E+02 -.247E+02 0.428E+01 -.593E+01 0.225E+01 0.364E-04 0.611E-04 -.141E-03 -.605E+02 -.155E+02 0.495E+02 0.672E+02 0.146E+02 -.538E+02 -.669E+01 0.907E+00 0.432E+01 0.108E-02 -.145E-03 -.575E-03 0.605E+02 -.155E+02 -.495E+02 -.672E+02 0.146E+02 0.538E+02 0.669E+01 0.907E+00 -.432E+01 -.108E-02 -.144E-03 0.575E-03 0.605E+02 0.155E+02 -.495E+02 -.672E+02 -.146E+02 0.538E+02 0.669E+01 -.907E+00 -.432E+01 -.108E-02 0.145E-03 0.575E-03 -.605E+02 0.155E+02 0.495E+02 0.672E+02 -.146E+02 -.538E+02 -.669E+01 -.907E+00 0.432E+01 0.108E-02 0.144E-03 -.575E-03 -.281E+02 -.475E+02 -.247E+02 0.302E+02 0.511E+02 0.313E+02 -.217E+01 -.369E+01 -.662E+01 0.495E-03 0.347E-03 0.324E-03 0.281E+02 -.475E+02 0.247E+02 -.302E+02 0.511E+02 -.313E+02 0.217E+01 -.369E+01 0.662E+01 -.495E-03 0.347E-03 -.324E-03 0.281E+02 0.475E+02 0.247E+02 -.302E+02 -.511E+02 -.313E+02 0.217E+01 0.369E+01 0.662E+01 -.495E-03 -.347E-03 -.324E-03 -.281E+02 0.475E+02 -.247E+02 0.302E+02 -.511E+02 0.313E+02 -.217E+01 0.369E+01 -.662E+01 0.495E-03 -.347E-03 0.324E-03 -.480E+02 0.280E+02 0.665E+02 0.532E+02 -.286E+02 -.731E+02 -.513E+01 0.546E+00 0.659E+01 0.259E-03 -.304E-03 0.430E-03 0.480E+02 0.280E+02 -.665E+02 -.532E+02 -.286E+02 0.731E+02 0.513E+01 0.546E+00 -.659E+01 -.258E-03 -.304E-03 -.430E-03 0.480E+02 -.280E+02 -.665E+02 -.532E+02 0.286E+02 0.731E+02 0.513E+01 -.546E+00 -.659E+01 -.259E-03 0.304E-03 -.430E-03 -.480E+02 -.280E+02 0.665E+02 0.532E+02 0.286E+02 -.731E+02 -.513E+01 -.546E+00 0.659E+01 0.258E-03 0.304E-03 0.430E-03 -.334E+02 0.506E+02 -.226E+02 0.364E+02 -.547E+02 0.288E+02 -.303E+01 0.402E+01 -.615E+01 0.558E-03 -.130E-03 -.367E-03 0.334E+02 0.506E+02 0.226E+02 -.364E+02 -.547E+02 -.288E+02 0.303E+01 0.402E+01 0.615E+01 -.558E-03 -.130E-03 0.367E-03 0.334E+02 -.506E+02 0.226E+02 -.364E+02 0.547E+02 -.288E+02 0.303E+01 -.402E+01 0.615E+01 -.558E-03 0.130E-03 0.367E-03 -.334E+02 -.506E+02 -.226E+02 0.364E+02 0.547E+02 0.288E+02 -.303E+01 -.402E+01 -.615E+01 0.558E-03 0.130E-03 -.367E-03 -.867E+00 0.806E+02 -.199E+01 0.137E+01 -.883E+02 0.133E+01 -.513E+00 0.770E+01 0.667E+00 0.601E-03 -.486E-03 -.111E-04 0.867E+00 0.806E+02 0.199E+01 -.137E+01 -.883E+02 -.133E+01 0.513E+00 0.770E+01 -.667E+00 -.601E-03 -.486E-03 0.112E-04 0.867E+00 -.806E+02 0.199E+01 -.137E+01 0.883E+02 -.133E+01 0.513E+00 -.770E+01 -.667E+00 -.601E-03 0.486E-03 0.111E-04 -.867E+00 -.806E+02 -.199E+01 0.137E+01 0.883E+02 0.133E+01 -.513E+00 -.770E+01 0.667E+00 0.601E-03 0.486E-03 -.112E-04 0.451E+02 -.133E+02 0.212E+02 -.519E+02 0.152E+02 -.249E+02 0.676E+01 -.197E+01 0.368E+01 0.790E-03 -.282E-03 -.160E-03 -.451E+02 -.133E+02 -.212E+02 0.519E+02 0.152E+02 0.249E+02 -.676E+01 -.197E+01 -.368E+01 -.790E-03 -.282E-03 0.160E-03 -.451E+02 0.133E+02 -.212E+02 0.519E+02 -.152E+02 0.249E+02 -.676E+01 0.197E+01 -.368E+01 -.790E-03 0.282E-03 0.160E-03 0.451E+02 0.133E+02 0.212E+02 -.519E+02 -.152E+02 -.249E+02 0.676E+01 0.197E+01 0.368E+01 0.790E-03 0.282E-03 -.160E-03 -.597E+02 0.532E-06 0.148E+02 0.668E+02 -.333E-12 -.172E+02 -.706E+01 0.000E+00 0.242E+01 0.301E-03 -.219E-06 -.652E-04 0.597E+02 -.532E-06 -.148E+02 -.668E+02 0.694E-13 0.172E+02 0.706E+01 0.000E+00 -.242E+01 -.301E-03 0.219E-06 0.652E-04 0.121E+02 0.501E-06 -.794E+02 -.125E+02 0.109E-11 0.877E+02 0.383E+00 0.000E+00 -.815E+01 0.742E-03 -.175E-06 -.205E-03 -.121E+02 -.501E-06 0.794E+02 0.125E+02 -.556E-12 -.877E+02 -.383E+00 0.000E+00 0.815E+01 -.742E-03 0.175E-06 0.205E-03 ----------------------------------------------------------------------------------------------- -.165E-09 -.134E-10 0.231E-09 -.655E-12 0.935E-12 0.540E-12 0.527E-14 0.195E-13 -.355E-14 0.103E-10 -.125E-10 -.125E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42736 0.00000 3.93207 0.005911 -0.000000 -0.012538 5.48363 0.00000 5.38130 -0.005911 -0.000000 0.012538 2.93613 0.00000 8.66248 0.005981 -0.000000 0.005402 15.97486 0.00000 0.65089 -0.005981 -0.000000 -0.005402 22.91213 4.93849 7.79722 -0.005728 -0.009237 0.011130 15.78127 4.93849 1.39673 0.005728 -0.009237 -0.011130 5.89006 3.01796 1.45644 0.005728 0.009237 -0.011130 13.02093 3.01796 7.85693 -0.005728 0.009237 0.011130 9.45550 0.00000 4.65668 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50990 3.97823 4.68654 0.000000 -0.000000 0.000000 14.40110 3.97823 4.62683 0.000000 -0.000000 0.000000 19.60314 4.01093 2.21077 0.007406 -0.022974 0.028072 19.09025 4.01093 6.98318 -0.007406 -0.022974 -0.028072 9.19905 3.94553 7.04289 -0.007406 0.022974 -0.028072 9.71194 3.94553 2.27048 0.007406 0.022974 0.028072 21.24379 5.25713 4.73422 -0.044363 0.017776 0.020476 17.44960 5.25713 4.45973 0.044363 0.017776 -0.020476 7.55840 2.69933 4.51944 0.044363 -0.017776 -0.020476 11.35259 2.69933 4.79393 -0.044363 -0.017776 0.020476 16.98690 2.73634 9.23695 0.079268 -0.018704 0.002097 21.70650 2.73634 -0.04300 -0.079268 -0.018704 -0.002097 11.81529 5.22011 0.01671 -0.079268 0.018704 -0.002097 7.09570 5.22011 9.29666 0.079268 0.018704 0.002097 3.94849 0.00000 2.47927 -0.028809 -0.000000 -0.022468 14.96250 0.00000 6.83410 0.028809 -0.000000 0.022468 2.17111 0.00000 5.54749 0.027518 -0.000000 0.043617 16.73988 0.00000 3.76588 -0.027518 -0.000000 -0.043617 23.33225 6.17151 1.18599 -0.000848 -0.002586 -0.011188 15.36115 6.17151 8.00796 0.000848 -0.002586 0.011188 5.46994 1.78495 8.06767 0.000848 0.002586 0.011188 13.44105 1.78495 1.24570 -0.000848 0.002586 -0.011188 20.36947 3.87592 8.55340 -0.022740 -0.026492 0.021308 18.32392 3.87592 0.64055 0.022740 -0.026492 -0.021308 8.43272 4.08054 0.70026 0.022740 0.026492 -0.021308 10.47827 4.08054 8.61311 -0.022740 0.026492 0.021308 20.84676 4.13490 3.85661 0.055417 -0.041126 -0.044864 17.84663 4.13490 5.33734 -0.055417 -0.041126 0.044864 7.95543 3.82156 5.39705 -0.055417 0.041126 0.044864 10.95556 3.82156 3.91632 0.055417 0.041126 -0.044864 20.63762 5.09374 6.06801 0.057221 0.026281 0.055410 18.05578 5.09374 3.12594 -0.057221 0.026281 -0.055410 8.16458 2.86272 3.18565 -0.057221 -0.026281 -0.055410 10.74642 2.86272 6.12772 0.057221 -0.026281 0.055410 20.80654 6.55370 4.11495 0.041281 0.025137 0.004654 17.88685 6.55370 5.07900 -0.041281 0.025137 -0.004654 7.99565 1.40275 5.13871 -0.041281 -0.025137 -0.004654 10.91534 1.40275 4.17466 0.041281 -0.025137 0.004654 20.30354 1.45331 8.78586 0.014340 0.025309 0.047984 18.38986 1.45331 0.40809 -0.014340 0.025309 -0.047984 8.49866 6.50314 0.46780 -0.014340 -0.025309 -0.047984 10.41233 6.50314 8.84557 0.014340 -0.025309 0.047984 21.18153 2.91103 1.34120 -0.029975 0.018396 -0.032690 17.51186 2.91103 7.85275 0.029975 0.018396 0.032690 7.62066 5.04543 7.91246 0.029975 -0.018396 0.032690 11.29033 5.04543 1.40091 -0.029975 -0.018396 -0.032690 22.72983 5.32895 4.86607 -0.066436 -0.001094 -0.030114 15.96356 5.32895 4.32787 0.066436 -0.001094 0.030114 6.07236 2.62750 4.38759 0.066436 0.001094 0.030114 12.83863 2.62750 4.92578 -0.066436 0.001094 -0.030114 3.39051 2.67386 0.07686 0.112675 -0.029749 0.029679 15.52048 2.67386 9.23651 -0.112675 -0.029749 -0.029679 25.41168 5.28260 9.17679 -0.112675 0.029749 -0.029679 13.28171 5.28260 0.01715 0.112675 0.029749 0.029679 0.80452 0.00000 1.91246 -0.096297 -0.000000 -0.038428 18.10647 0.00000 7.40091 0.096297 -0.000000 0.038428 9.97673 0.00000 6.61466 0.036315 -0.000000 -0.007113 8.93426 0.00000 2.69871 -0.036315 -0.000000 0.007113 3.57130 2.70423 6.01293 0.030966 0.019489 0.051812 15.33969 2.70423 3.30044 -0.030966 0.019489 -0.051812 25.23089 5.25223 3.24072 -0.030966 -0.019489 -0.051812 13.46250 5.25223 5.95322 0.030966 -0.019489 0.051812 20.33177 5.80741 1.45066 -0.012042 -0.003231 0.075785 18.36163 5.80741 7.74329 0.012042 -0.003231 -0.075785 8.47042 2.14904 7.80300 0.012042 0.003231 -0.075785 10.44057 2.14904 1.51037 -0.012042 0.003231 0.075785 19.74909 2.20583 6.17965 -0.010285 0.016176 -0.023240 18.94430 2.20583 3.01430 0.010285 0.016176 0.023240 9.05310 5.75062 3.07401 0.010285 -0.016176 0.023240 9.85789 5.75062 6.23936 -0.010285 -0.016176 -0.023240 3.61752 3.00554 3.12326 -0.031677 -0.020722 -0.010801 15.29347 3.00554 6.19011 0.031677 -0.020722 0.010801 25.18467 4.95092 6.13040 0.031677 0.020722 0.010801 13.50872 4.95092 3.06355 -0.031677 0.020722 -0.010801 12.19556 0.00000 7.94341 0.017810 -0.000000 -0.062146 6.71543 0.00000 1.36996 -0.017810 -0.000000 0.062146 1.76856 0.00000 2.10150 0.065887 -0.000000 -0.031474 17.14243 0.00000 7.21187 -0.065887 -0.000000 0.031474 0.36641 0.00000 2.77842 -0.062487 -0.000000 0.088942 18.54458 0.00000 6.53495 0.062487 -0.000000 -0.088942 10.89005 0.00000 7.02101 0.004441 -0.000000 0.012496 8.02094 0.00000 2.29236 -0.004441 -0.000000 -0.012496 9.38842 0.00000 7.38729 -0.052901 -0.000000 -0.017083 9.52258 0.00000 1.92608 0.052901 -0.000000 0.017083 4.18037 2.36895 6.74190 -0.019078 0.051842 0.000536 14.73062 2.36895 2.57147 0.019078 0.051842 -0.000536 24.62182 5.58751 2.51176 0.019078 -0.051842 -0.000536 14.07157 5.58751 6.68219 -0.019078 -0.051842 0.000536 3.03013 1.92252 5.73221 0.009650 -0.043998 0.011277 15.88086 1.92252 3.58116 -0.009650 -0.043998 -0.011277 25.77206 6.03394 3.52145 -0.009650 0.043998 -0.011277 12.92133 6.03394 5.67250 0.009650 0.043998 0.011277 21.16628 5.69893 0.93844 -0.011167 0.011944 0.020773 17.52711 5.69893 8.25551 0.011167 0.011944 -0.020773 7.63591 2.25753 8.31522 0.011167 -0.011944 -0.020773 11.27508 2.25753 0.99815 -0.011167 -0.011944 0.020773 20.62454 6.26664 2.27559 -0.032674 -0.067704 0.001146 18.06886 6.26664 6.91835 0.032674 -0.067704 -0.001146 8.17766 1.68982 6.97806 0.032674 0.067704 -0.001146 10.73333 1.68982 2.33531 -0.032674 0.067704 0.001146 20.36492 2.13785 5.42633 0.002649 0.039009 0.007305 18.32848 2.13785 3.76762 -0.002649 0.039009 -0.007305 8.43728 5.81861 3.82733 -0.002649 -0.039009 -0.007305 10.47371 5.81861 5.48604 0.002649 -0.039009 0.007305 20.14771 1.70451 6.93036 -0.030998 -0.027082 -0.018287 18.54569 1.70451 2.26359 0.030998 -0.027082 0.018287 8.65449 6.25194 2.32330 0.030998 0.027082 0.018287 10.25650 6.25194 6.99007 -0.030998 0.027082 -0.018287 3.67534 2.02200 3.03290 0.014625 -0.000045 0.019234 15.23565 2.02200 6.28047 -0.014625 -0.000045 -0.019234 25.12686 5.93446 6.22076 -0.014625 0.000045 -0.019234 13.56654 5.93446 2.97319 0.014625 0.000045 0.019234 22.55755 3.23823 2.54349 0.008544 -0.023673 0.015125 16.13584 3.23823 6.65046 -0.008544 -0.023673 -0.015125 6.24464 4.71823 6.71017 -0.008544 0.023673 -0.015125 12.66635 4.71823 2.60320 0.008544 0.023673 0.015125 13.14348 0.00000 7.64882 0.032130 -0.000000 0.009334 5.76752 0.00000 1.66455 -0.032130 -0.000000 -0.009334 12.17405 0.00000 8.92333 0.025752 -0.000000 0.061882 6.73694 0.00000 0.39004 -0.025752 -0.000000 -0.061882 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0961346102 eV energy without entropy= -689.0961346102 energy(sigma->0) = -689.09613461 d Force = 0.3099301E-02[-0.558E-03, 0.676E-02] d Energy = 0.3135010E-02-0.357E-04 d Force =-0.1109488E+01[-0.111E+01,-0.111E+01] d Ewald =-0.1600533E+01 0.491E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1588408E-02 (-0.1758596E+00) number of electron 559.9999981 magnetization augmentation part 35.1105338 magnetization free energy = -0.676330340457E+03 energy without entropy= -0.676330340457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.3485636E-02 (-0.4001383E-02) number of electron 559.9999981 magnetization augmentation part 35.1092686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9426 0.9426 free energy = -0.676333826093E+03 energy without entropy= -0.676333826093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2070402E-03 (-0.7411707E-04) number of electron 559.9999981 magnetization augmentation part 35.1088667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 1.0059 1.9302 free energy = -0.676333619052E+03 energy without entropy= -0.676333619052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.4198026E-04 (-0.5237827E-04) number of electron 559.9999981 magnetization augmentation part 35.1086673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 2.1752 0.9745 0.9745 free energy = -0.676333577072E+03 energy without entropy= -0.676333577072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1748413E-05 (-0.8684699E-05) number of electron 559.9999981 magnetization augmentation part 35.1086673 magnetization free energy = -0.676333578821E+03 energy without entropy= -0.676333578821E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2328 2 -35.2328 3 -34.9569 4 -34.9569 5 -34.8096 6 -34.8096 7 -34.8096 8 -34.8096 9 -38.8170 10 -39.0039 11 -38.8091 12 -38.8091 13 -38.8318 14 -38.8318 15 -38.8318 16 -38.8318 17 -94.9603 18 -94.9603 19 -94.9603 20 -94.9603 21 -94.7239 22 -94.7239 23 -94.7239 24 -94.7239 25 -93.7349 26 -93.7349 27 -93.1881 28 -93.1881 29 -93.0452 30 -93.0452 31 -93.0452 32 -93.0452 33 -74.3131 34 -74.3131 35 -74.3131 36 -74.3131 37 -74.4755 38 -74.4755 39 -74.4755 40 -74.4755 41 -74.4436 42 -74.4436 43 -74.4436 44 -74.4436 45 -74.6158 46 -74.6158 47 -74.6158 48 -74.6158 49 -74.4827 50 -74.4827 51 -74.4827 52 -74.4827 53 -74.3769 54 -74.3769 55 -74.3769 56 -74.3769 57 -74.5634 58 -74.5634 59 -74.5634 60 -74.5634 61 -74.0513 62 -74.0513 63 -74.0513 64 -74.0513 65 -74.9720 66 -74.9720 67 -74.6006 68 -74.6006 69 -74.9016 70 -74.9016 71 -74.9016 72 -74.9016 73 -74.7850 74 -74.7850 75 -74.7850 76 -74.7850 77 -75.0885 78 -75.0885 79 -75.0885 80 -75.0885 81 -74.9585 82 -74.9585 83 -74.9585 84 -74.9585 85 -74.8847 86 -74.8847 87 -38.4872 88 -38.4872 89 -38.8550 90 -38.8550 91 -37.7573 92 -37.7573 93 -38.7095 94 -38.7095 95 -38.0330 96 -38.0330 97 -38.0330 98 -38.0330 99 -38.3749 100 -38.3750 101 -38.3749 102 -38.3750 103 -38.2314 104 -38.2314 105 -38.2314 106 -38.2314 107 -38.3646 108 -38.3646 109 -38.3646 110 -38.3646 111 -38.8138 112 -38.8137 113 -38.8138 114 -38.8137 115 -38.5339 116 -38.5339 117 -38.5339 118 -38.5339 119 -38.4626 120 -38.4626 121 -38.4626 122 -38.4626 123 -38.2709 124 -38.2710 125 -38.2709 126 -38.2710 127 -38.3826 128 -38.3826 129 -38.5360 130 -38.5360 E-fermi : -0.0147 XC(G=0): -8.6864 alpha+bet : -7.9391 Fermi energy: -0.0146716206 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9583 2.00000 2 -27.9582 2.00000 3 -27.6965 2.00000 4 -27.6964 2.00000 5 -27.5463 2.00000 6 -27.5462 2.00000 7 -27.5402 2.00000 8 -27.5401 2.00000 9 -23.4187 2.00000 10 -23.4088 2.00000 11 -23.3520 2.00000 12 -23.3484 2.00000 13 -23.1573 2.00000 14 -23.1520 2.00000 15 -23.0953 2.00000 16 -23.0907 2.00000 17 -19.8621 2.00000 18 -19.8249 2.00000 19 -19.8060 2.00000 20 -19.7710 2.00000 21 -19.7597 2.00000 22 -19.7308 2.00000 23 -19.7305 2.00000 24 -19.7278 2.00000 25 -19.6500 2.00000 26 -19.6474 2.00000 27 -19.6306 2.00000 28 -19.6077 2.00000 29 -19.5527 2.00000 30 -19.5521 2.00000 31 -19.5519 2.00000 32 -19.5495 2.00000 33 -19.5094 2.00000 34 -19.5066 2.00000 35 -19.4712 2.00000 36 -19.4634 2.00000 37 -19.2597 2.00000 38 -19.2206 2.00000 39 -19.1801 2.00000 40 -19.1764 2.00000 41 -19.1737 2.00000 42 -19.1690 2.00000 43 -19.1595 2.00000 44 -19.1481 2.00000 45 -19.1409 2.00000 46 -19.1336 2.00000 47 -19.0764 2.00000 48 -19.0628 2.00000 49 -19.0490 2.00000 50 -19.0099 2.00000 51 -18.9943 2.00000 52 -18.9593 2.00000 53 -18.9588 2.00000 54 -18.9516 2.00000 55 -18.9101 2.00000 56 -18.8984 2.00000 57 -18.8982 2.00000 58 -18.8932 2.00000 59 -18.8587 2.00000 60 -18.8362 2.00000 61 -18.7988 2.00000 62 -18.7738 2.00000 63 -13.4058 2.00000 64 -13.4042 2.00000 65 -12.8268 2.00000 66 -12.8206 2.00000 67 -12.7660 2.00000 68 -12.7626 2.00000 69 -12.6789 2.00000 70 -12.6759 2.00000 71 -11.4777 2.00000 72 -11.4775 2.00000 73 -11.4646 2.00000 74 -11.4625 2.00000 75 -11.4298 2.00000 76 -11.4297 2.00000 77 -11.2316 2.00000 78 -11.2300 2.00000 79 -11.2024 2.00000 80 -11.1980 2.00000 81 -11.1888 2.00000 82 -11.1882 2.00000 83 -11.1301 2.00000 84 -11.1200 2.00000 85 -11.1004 2.00000 86 -11.0931 2.00000 87 -11.0661 2.00000 88 -11.0632 2.00000 89 -11.0456 2.00000 90 -11.0397 2.00000 91 -11.0395 2.00000 92 -11.0359 2.00000 93 -11.0247 2.00000 94 -11.0238 2.00000 95 -9.4347 2.00000 96 -9.2646 2.00000 97 -9.2378 2.00000 98 -9.0935 2.00000 99 -9.0585 2.00000 100 -8.8513 2.00000 101 -8.8435 2.00000 102 -8.6921 2.00000 103 -7.9339 2.00000 104 -7.7727 2.00000 105 -7.7559 2.00000 106 -7.6767 2.00000 107 -7.6373 2.00000 108 -7.6373 2.00000 109 -7.6142 2.00000 110 -7.5861 2.00000 111 -7.5599 2.00000 112 -7.4827 2.00000 113 -7.4801 2.00000 114 -7.4585 2.00000 115 -7.3875 2.00000 116 -7.3868 2.00000 117 -7.3842 2.00000 118 -7.3484 2.00000 119 -7.3126 2.00000 120 -7.2980 2.00000 121 -7.2702 2.00000 122 -7.2234 2.00000 123 -7.1626 2.00000 124 -7.0389 2.00000 125 -7.0061 2.00000 126 -6.9555 2.00000 127 -6.9426 2.00000 128 -6.8621 2.00000 129 -6.7626 2.00000 130 -6.7432 2.00000 131 -6.6402 2.00000 132 -6.6382 2.00000 133 -6.6237 2.00000 134 -6.5761 2.00000 135 -6.5593 2.00000 136 -6.4633 2.00000 137 -6.3745 2.00000 138 -6.3705 2.00000 139 -6.3274 2.00000 140 -6.2284 2.00000 141 -6.2279 2.00000 142 -6.2060 2.00000 143 -6.0787 2.00000 144 -6.0705 2.00000 145 -5.9631 2.00000 146 -5.9575 2.00000 147 -5.7603 2.00000 148 -5.7221 2.00000 149 -5.3277 2.00000 150 -5.2810 2.00000 151 -5.1610 2.00000 152 -5.1394 2.00000 153 -4.9189 2.00000 154 -4.8834 2.00000 155 -4.8614 2.00000 156 -4.8041 2.00000 157 -4.7758 2.00000 158 -4.6401 2.00000 159 -4.5284 2.00000 160 -4.5190 2.00000 161 -4.5065 2.00000 162 -4.4319 2.00000 163 -4.3907 2.00000 164 -4.3300 2.00000 165 -4.3258 2.00000 166 -4.2832 2.00000 167 -4.1403 2.00000 168 -4.1257 2.00000 169 -3.7682 2.00000 170 -3.7440 2.00000 171 -3.7275 2.00000 172 -3.6472 2.00000 173 -3.6215 2.00000 174 -3.5935 2.00000 175 -3.5185 2.00000 176 -3.4991 2.00000 177 -3.4503 2.00000 178 -3.4269 2.00000 179 -3.3931 2.00000 180 -3.3347 2.00000 181 -3.2677 2.00000 182 -3.2610 2.00000 183 -3.2564 2.00000 184 -3.2317 2.00000 185 -3.1825 2.00000 186 -3.1731 2.00000 187 -3.1430 2.00000 188 -3.1211 2.00000 189 -3.1143 2.00000 190 -3.0851 2.00000 191 -3.0309 2.00000 192 -2.9885 2.00000 193 -2.9568 2.00000 194 -2.9335 2.00000 195 -2.9089 2.00000 196 -2.8523 2.00000 197 -2.8330 2.00000 198 -2.8275 2.00000 199 -2.8186 2.00000 200 -2.7602 2.00000 201 -2.7470 2.00000 202 -2.6582 2.00000 203 -2.6051 2.00000 204 -2.6000 2.00000 205 -2.5668 2.00000 206 -2.5574 2.00000 207 -2.5324 2.00000 208 -2.4954 2.00000 209 -2.4136 2.00000 210 -2.3975 2.00000 211 -2.2988 2.00000 212 -2.2623 2.00000 213 -2.2273 2.00000 214 -2.2059 2.00000 215 -2.1567 2.00000 216 -2.1385 2.00000 217 -2.1218 2.00000 218 -2.0971 2.00000 219 -2.0164 2.00000 220 -1.9858 2.00000 221 -1.9775 2.00000 222 -1.9520 2.00000 223 -1.8906 2.00000 224 -1.7703 2.00000 225 -1.7647 2.00000 226 -1.7512 2.00000 227 -1.7202 2.00000 228 -1.6937 2.00000 229 -1.5790 2.00000 230 -1.5736 2.00000 231 -1.5241 2.00000 232 -1.5135 2.00000 233 -1.4883 2.00000 234 -1.4851 2.00000 235 -1.3552 2.00000 236 -1.3423 2.00000 237 -1.2726 2.00000 238 -1.2621 2.00000 239 -1.2234 2.00000 240 -1.1888 2.00000 241 -1.1852 2.00000 242 -1.1535 2.00000 243 -1.1478 2.00000 244 -1.1326 2.00000 245 -1.1145 2.00000 246 -1.0776 2.00000 247 -1.0600 2.00000 248 -1.0370 2.00000 249 -1.0269 2.00000 250 -1.0233 2.00000 251 -1.0086 2.00000 252 -0.9783 2.00000 253 -0.9367 2.00000 254 -0.9345 2.00000 255 -0.9344 2.00000 256 -0.9103 2.00000 257 -0.8842 2.00000 258 -0.8797 2.00000 259 -0.8721 2.00000 260 -0.8704 2.00000 261 -0.8443 2.00000 262 -0.8191 2.00000 263 -0.8168 2.00000 264 -0.8009 2.00000 265 -0.7847 2.00000 266 -0.7717 2.00000 267 -0.7478 2.00000 268 -0.7274 2.00000 269 -0.7142 2.00000 270 -0.7064 2.00000 271 -0.6432 2.00000 272 -0.6367 2.00000 273 -0.6309 2.00000 274 -0.6122 2.00000 275 -0.5738 2.00000 276 -0.5632 2.00000 277 -0.5470 2.00000 278 -0.5467 2.00000 279 -0.3167 2.00000 280 -0.3091 2.00000 281 4.6830 0.00000 282 5.8162 0.00000 283 6.0287 0.00000 284 6.3534 0.00000 285 6.4661 0.00000 286 6.6239 0.00000 287 6.6853 0.00000 288 6.7188 0.00000 289 6.8591 0.00000 290 6.9531 0.00000 291 7.0597 0.00000 292 7.1079 0.00000 293 7.1460 0.00000 294 7.2456 0.00000 295 7.2829 0.00000 296 7.3540 0.00000 297 7.3621 0.00000 298 7.4904 0.00000 299 7.5462 0.00000 300 7.6559 0.00000 301 7.6661 0.00000 302 7.6971 0.00000 303 7.7354 0.00000 304 7.7727 0.00000 305 7.7994 0.00000 306 7.8751 0.00000 307 7.8871 0.00000 308 7.8901 0.00000 309 7.9403 0.00000 310 8.0159 0.00000 311 8.0571 0.00000 312 8.0928 0.00000 313 8.1229 0.00000 314 8.1290 0.00000 315 8.1412 0.00000 316 8.1636 0.00000 317 8.2044 0.00000 318 8.2065 0.00000 319 8.2147 0.00000 320 8.2748 0.00000 321 8.2753 0.00000 322 8.3219 0.00000 323 8.3477 0.00000 324 8.4249 0.00000 325 8.4531 0.00000 326 8.4658 0.00000 327 8.5054 0.00000 328 8.5503 0.00000 329 8.5731 0.00000 330 8.6593 0.00000 331 8.6610 0.00000 332 8.6865 0.00000 333 8.6975 0.00000 334 8.7267 0.00000 335 8.7318 0.00000 336 8.7738 0.00000 337 8.8234 0.00000 338 8.8295 0.00000 339 8.9132 0.00000 340 8.9210 0.00000 341 8.9391 0.00000 342 8.9999 0.00000 343 9.0001 0.00000 344 9.0058 0.00000 345 9.0376 0.00000 346 9.0621 0.00000 347 9.1330 0.00000 348 9.1550 0.00000 349 9.1638 0.00000 350 9.2068 0.00000 351 9.2315 0.00000 352 9.3102 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9583 2.00000 2 -27.9583 2.00000 3 -27.6965 2.00000 4 -27.6965 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5402 2.00000 8 -27.5402 2.00000 9 -23.4179 2.00000 10 -23.4096 2.00000 11 -23.3528 2.00000 12 -23.3476 2.00000 13 -23.1578 2.00000 14 -23.1515 2.00000 15 -23.0947 2.00000 16 -23.0913 2.00000 17 -19.8618 2.00000 18 -19.8236 2.00000 19 -19.8065 2.00000 20 -19.7746 2.00000 21 -19.7548 2.00000 22 -19.7361 2.00000 23 -19.7304 2.00000 24 -19.7246 2.00000 25 -19.6502 2.00000 26 -19.6491 2.00000 27 -19.6300 2.00000 28 -19.6081 2.00000 29 -19.5551 2.00000 30 -19.5517 2.00000 31 -19.5502 2.00000 32 -19.5479 2.00000 33 -19.5084 2.00000 34 -19.5079 2.00000 35 -19.4673 2.00000 36 -19.4669 2.00000 37 -19.2572 2.00000 38 -19.2229 2.00000 39 -19.1810 2.00000 40 -19.1795 2.00000 41 -19.1749 2.00000 42 -19.1679 2.00000 43 -19.1621 2.00000 44 -19.1453 2.00000 45 -19.1405 2.00000 46 -19.1343 2.00000 47 -19.0732 2.00000 48 -19.0542 2.00000 49 -19.0514 2.00000 50 -19.0165 2.00000 51 -18.9924 2.00000 52 -18.9613 2.00000 53 -18.9583 2.00000 54 -18.9517 2.00000 55 -18.9108 2.00000 56 -18.8975 2.00000 57 -18.8972 2.00000 58 -18.8938 2.00000 59 -18.8585 2.00000 60 -18.8363 2.00000 61 -18.7989 2.00000 62 -18.7738 2.00000 63 -13.4050 2.00000 64 -13.4050 2.00000 65 -12.8241 2.00000 66 -12.8235 2.00000 67 -12.7646 2.00000 68 -12.7639 2.00000 69 -12.6775 2.00000 70 -12.6770 2.00000 71 -11.4779 2.00000 72 -11.4775 2.00000 73 -11.4640 2.00000 74 -11.4631 2.00000 75 -11.4298 2.00000 76 -11.4296 2.00000 77 -11.2309 2.00000 78 -11.2308 2.00000 79 -11.2012 2.00000 80 -11.2007 2.00000 81 -11.1884 2.00000 82 -11.1878 2.00000 83 -11.1256 2.00000 84 -11.1254 2.00000 85 -11.0962 2.00000 86 -11.0962 2.00000 87 -11.0646 2.00000 88 -11.0646 2.00000 89 -11.0437 2.00000 90 -11.0434 2.00000 91 -11.0371 2.00000 92 -11.0369 2.00000 93 -11.0243 2.00000 94 -11.0242 2.00000 95 -9.4211 2.00000 96 -9.3035 2.00000 97 -9.2173 2.00000 98 -9.1055 2.00000 99 -9.0147 2.00000 100 -8.9128 2.00000 101 -8.7962 2.00000 102 -8.7069 2.00000 103 -7.9205 2.00000 104 -7.8101 2.00000 105 -7.7559 2.00000 106 -7.6486 2.00000 107 -7.6457 2.00000 108 -7.6209 2.00000 109 -7.6079 2.00000 110 -7.6023 2.00000 111 -7.5398 2.00000 112 -7.5387 2.00000 113 -7.4337 2.00000 114 -7.4247 2.00000 115 -7.4079 2.00000 116 -7.3827 2.00000 117 -7.3750 2.00000 118 -7.3678 2.00000 119 -7.3106 2.00000 120 -7.3098 2.00000 121 -7.2558 2.00000 122 -7.2328 2.00000 123 -7.1265 2.00000 124 -7.0551 2.00000 125 -7.0117 2.00000 126 -6.9956 2.00000 127 -6.9461 2.00000 128 -6.9093 2.00000 129 -6.7240 2.00000 130 -6.7064 2.00000 131 -6.6854 2.00000 132 -6.6354 2.00000 133 -6.5869 2.00000 134 -6.5853 2.00000 135 -6.5255 2.00000 136 -6.4617 2.00000 137 -6.4157 2.00000 138 -6.3843 2.00000 139 -6.2959 2.00000 140 -6.2480 2.00000 141 -6.2160 2.00000 142 -6.2125 2.00000 143 -6.0740 2.00000 144 -6.0727 2.00000 145 -5.9654 2.00000 146 -5.9527 2.00000 147 -5.7509 2.00000 148 -5.7319 2.00000 149 -5.3131 2.00000 150 -5.2912 2.00000 151 -5.1813 2.00000 152 -5.1342 2.00000 153 -4.9109 2.00000 154 -4.8858 2.00000 155 -4.8561 2.00000 156 -4.7925 2.00000 157 -4.7320 2.00000 158 -4.6979 2.00000 159 -4.5335 2.00000 160 -4.5167 2.00000 161 -4.4563 2.00000 162 -4.4375 2.00000 163 -4.3806 2.00000 164 -4.3734 2.00000 165 -4.3122 2.00000 166 -4.3037 2.00000 167 -4.1500 2.00000 168 -4.1225 2.00000 169 -3.7791 2.00000 170 -3.7590 2.00000 171 -3.7060 2.00000 172 -3.6494 2.00000 173 -3.6174 2.00000 174 -3.5730 2.00000 175 -3.5520 2.00000 176 -3.4902 2.00000 177 -3.4688 2.00000 178 -3.4341 2.00000 179 -3.3676 2.00000 180 -3.3641 2.00000 181 -3.2679 2.00000 182 -3.2570 2.00000 183 -3.2379 2.00000 184 -3.2128 2.00000 185 -3.1707 2.00000 186 -3.1579 2.00000 187 -3.1516 2.00000 188 -3.1444 2.00000 189 -3.1091 2.00000 190 -3.0804 2.00000 191 -3.0382 2.00000 192 -2.9613 2.00000 193 -2.9590 2.00000 194 -2.9196 2.00000 195 -2.9109 2.00000 196 -2.8920 2.00000 197 -2.8676 2.00000 198 -2.8434 2.00000 199 -2.8017 2.00000 200 -2.7535 2.00000 201 -2.6848 2.00000 202 -2.6791 2.00000 203 -2.6103 2.00000 204 -2.5874 2.00000 205 -2.5655 2.00000 206 -2.5625 2.00000 207 -2.5135 2.00000 208 -2.5006 2.00000 209 -2.4268 2.00000 210 -2.3935 2.00000 211 -2.2858 2.00000 212 -2.2847 2.00000 213 -2.2094 2.00000 214 -2.1956 2.00000 215 -2.1644 2.00000 216 -2.1279 2.00000 217 -2.1157 2.00000 218 -2.0837 2.00000 219 -2.0830 2.00000 220 -2.0134 2.00000 221 -1.9594 2.00000 222 -1.9384 2.00000 223 -1.8620 2.00000 224 -1.7792 2.00000 225 -1.7617 2.00000 226 -1.7617 2.00000 227 -1.7196 2.00000 228 -1.7091 2.00000 229 -1.5720 2.00000 230 -1.5717 2.00000 231 -1.5194 2.00000 232 -1.5165 2.00000 233 -1.4931 2.00000 234 -1.4518 2.00000 235 -1.3602 2.00000 236 -1.3487 2.00000 237 -1.2840 2.00000 238 -1.2440 2.00000 239 -1.2398 2.00000 240 -1.1801 2.00000 241 -1.1792 2.00000 242 -1.1507 2.00000 243 -1.1484 2.00000 244 -1.1239 2.00000 245 -1.1116 2.00000 246 -1.0876 2.00000 247 -1.0785 2.00000 248 -1.0648 2.00000 249 -1.0124 2.00000 250 -1.0017 2.00000 251 -0.9966 2.00000 252 -0.9841 2.00000 253 -0.9704 2.00000 254 -0.9591 2.00000 255 -0.9093 2.00000 256 -0.9086 2.00000 257 -0.8927 2.00000 258 -0.8841 2.00000 259 -0.8662 2.00000 260 -0.8468 2.00000 261 -0.8444 2.00000 262 -0.8274 2.00000 263 -0.7935 2.00000 264 -0.7837 2.00000 265 -0.7777 2.00000 266 -0.7686 2.00000 267 -0.7590 2.00000 268 -0.7470 2.00000 269 -0.7162 2.00000 270 -0.7096 2.00000 271 -0.6856 2.00000 272 -0.6388 2.00000 273 -0.6359 2.00000 274 -0.6025 2.00000 275 -0.5730 2.00000 276 -0.5597 2.00000 277 -0.5486 2.00000 278 -0.5166 2.00000 279 -0.3247 2.00000 280 -0.3169 2.00000 281 5.0563 0.00000 282 5.1855 0.00000 283 6.1228 0.00000 284 6.2328 0.00000 285 6.4948 0.00000 286 6.6819 0.00000 287 6.6923 0.00000 288 6.7369 0.00000 289 6.9179 0.00000 290 6.9957 0.00000 291 7.1456 0.00000 292 7.2150 0.00000 293 7.2842 0.00000 294 7.3036 0.00000 295 7.3290 0.00000 296 7.3341 0.00000 297 7.3923 0.00000 298 7.5243 0.00000 299 7.5550 0.00000 300 7.6073 0.00000 301 7.6372 0.00000 302 7.6451 0.00000 303 7.7167 0.00000 304 7.7552 0.00000 305 7.7760 0.00000 306 7.8246 0.00000 307 7.9056 0.00000 308 7.9295 0.00000 309 7.9389 0.00000 310 7.9652 0.00000 311 7.9709 0.00000 312 8.0213 0.00000 313 8.0680 0.00000 314 8.0776 0.00000 315 8.1180 0.00000 316 8.1439 0.00000 317 8.1657 0.00000 318 8.2305 0.00000 319 8.2392 0.00000 320 8.2617 0.00000 321 8.3336 0.00000 322 8.3839 0.00000 323 8.3879 0.00000 324 8.4397 0.00000 325 8.4527 0.00000 326 8.4912 0.00000 327 8.5049 0.00000 328 8.5201 0.00000 329 8.5584 0.00000 330 8.5698 0.00000 331 8.6029 0.00000 332 8.6507 0.00000 333 8.6705 0.00000 334 8.6924 0.00000 335 8.7315 0.00000 336 8.7691 0.00000 337 8.8118 0.00000 338 8.8634 0.00000 339 8.8941 0.00000 340 8.9273 0.00000 341 8.9610 0.00000 342 8.9871 0.00000 343 9.0001 0.00000 344 9.0372 0.00000 345 9.0457 0.00000 346 9.0610 0.00000 347 9.1287 0.00000 348 9.1659 0.00000 349 9.1968 0.00000 350 9.1980 0.00000 351 9.2438 0.00000 352 9.2672 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9583 2.00000 2 -27.9583 2.00000 3 -27.6965 2.00000 4 -27.6964 2.00000 5 -27.5463 2.00000 6 -27.5462 2.00000 7 -27.5402 2.00000 8 -27.5401 2.00000 9 -23.4171 2.00000 10 -23.4104 2.00000 11 -23.3538 2.00000 12 -23.3467 2.00000 13 -23.1583 2.00000 14 -23.1510 2.00000 15 -23.0942 2.00000 16 -23.0919 2.00000 17 -19.8625 2.00000 18 -19.8247 2.00000 19 -19.8057 2.00000 20 -19.7689 2.00000 21 -19.7499 2.00000 22 -19.7366 2.00000 23 -19.7353 2.00000 24 -19.7303 2.00000 25 -19.6555 2.00000 26 -19.6450 2.00000 27 -19.6300 2.00000 28 -19.6065 2.00000 29 -19.5543 2.00000 30 -19.5516 2.00000 31 -19.5497 2.00000 32 -19.5489 2.00000 33 -19.5103 2.00000 34 -19.5063 2.00000 35 -19.4680 2.00000 36 -19.4665 2.00000 37 -19.2542 2.00000 38 -19.2246 2.00000 39 -19.1869 2.00000 40 -19.1831 2.00000 41 -19.1697 2.00000 42 -19.1674 2.00000 43 -19.1654 2.00000 44 -19.1438 2.00000 45 -19.1395 2.00000 46 -19.1352 2.00000 47 -19.0614 2.00000 48 -19.0578 2.00000 49 -19.0470 2.00000 50 -19.0249 2.00000 51 -18.9950 2.00000 52 -18.9604 2.00000 53 -18.9583 2.00000 54 -18.9512 2.00000 55 -18.9115 2.00000 56 -18.8966 2.00000 57 -18.8964 2.00000 58 -18.8945 2.00000 59 -18.8583 2.00000 60 -18.8364 2.00000 61 -18.7991 2.00000 62 -18.7738 2.00000 63 -13.4058 2.00000 64 -13.4042 2.00000 65 -12.8267 2.00000 66 -12.8209 2.00000 67 -12.7652 2.00000 68 -12.7630 2.00000 69 -12.6791 2.00000 70 -12.6754 2.00000 71 -11.4783 2.00000 72 -11.4773 2.00000 73 -11.4638 2.00000 74 -11.4633 2.00000 75 -11.4298 2.00000 76 -11.4296 2.00000 77 -11.2315 2.00000 78 -11.2301 2.00000 79 -11.2019 2.00000 80 -11.1991 2.00000 81 -11.1892 2.00000 82 -11.1883 2.00000 83 -11.1305 2.00000 84 -11.1194 2.00000 85 -11.0999 2.00000 86 -11.0942 2.00000 87 -11.0664 2.00000 88 -11.0628 2.00000 89 -11.0460 2.00000 90 -11.0392 2.00000 91 -11.0391 2.00000 92 -11.0365 2.00000 93 -11.0247 2.00000 94 -11.0239 2.00000 95 -9.4368 2.00000 96 -9.2559 2.00000 97 -9.2252 2.00000 98 -9.0781 2.00000 99 -9.0676 2.00000 100 -8.8874 2.00000 101 -8.8771 2.00000 102 -8.6438 2.00000 103 -7.9266 2.00000 104 -7.7895 2.00000 105 -7.7625 2.00000 106 -7.6831 2.00000 107 -7.6412 2.00000 108 -7.6201 2.00000 109 -7.6176 2.00000 110 -7.5935 2.00000 111 -7.5746 2.00000 112 -7.4605 2.00000 113 -7.4439 2.00000 114 -7.4295 2.00000 115 -7.4221 2.00000 116 -7.3865 2.00000 117 -7.3753 2.00000 118 -7.3527 2.00000 119 -7.2932 2.00000 120 -7.2919 2.00000 121 -7.2662 2.00000 122 -7.2537 2.00000 123 -7.1696 2.00000 124 -7.0580 2.00000 125 -6.9969 2.00000 126 -6.9660 2.00000 127 -6.9456 2.00000 128 -6.8753 2.00000 129 -6.7932 2.00000 130 -6.7538 2.00000 131 -6.6273 2.00000 132 -6.6260 2.00000 133 -6.5944 2.00000 134 -6.5601 2.00000 135 -6.5270 2.00000 136 -6.4743 2.00000 137 -6.4205 2.00000 138 -6.3834 2.00000 139 -6.3133 2.00000 140 -6.2308 2.00000 141 -6.2154 2.00000 142 -6.2077 2.00000 143 -6.0837 2.00000 144 -6.0663 2.00000 145 -5.9755 2.00000 146 -5.9396 2.00000 147 -5.7423 2.00000 148 -5.7416 2.00000 149 -5.3363 2.00000 150 -5.2457 2.00000 151 -5.2075 2.00000 152 -5.1282 2.00000 153 -4.9168 2.00000 154 -4.9128 2.00000 155 -4.8061 2.00000 156 -4.8041 2.00000 157 -4.7448 2.00000 158 -4.6584 2.00000 159 -4.5874 2.00000 160 -4.5089 2.00000 161 -4.4684 2.00000 162 -4.4068 2.00000 163 -4.3865 2.00000 164 -4.3478 2.00000 165 -4.3342 2.00000 166 -4.3144 2.00000 167 -4.1568 2.00000 168 -4.1187 2.00000 169 -3.7956 2.00000 170 -3.7347 2.00000 171 -3.7272 2.00000 172 -3.6515 2.00000 173 -3.6050 2.00000 174 -3.5971 2.00000 175 -3.5030 2.00000 176 -3.4921 2.00000 177 -3.4873 2.00000 178 -3.4089 2.00000 179 -3.3817 2.00000 180 -3.3727 2.00000 181 -3.2961 2.00000 182 -3.2558 2.00000 183 -3.2359 2.00000 184 -3.2157 2.00000 185 -3.1933 2.00000 186 -3.1434 2.00000 187 -3.1334 2.00000 188 -3.1293 2.00000 189 -3.0983 2.00000 190 -3.0814 2.00000 191 -3.0403 2.00000 192 -2.9912 2.00000 193 -2.9616 2.00000 194 -2.9340 2.00000 195 -2.8811 2.00000 196 -2.8746 2.00000 197 -2.8738 2.00000 198 -2.8329 2.00000 199 -2.7770 2.00000 200 -2.7594 2.00000 201 -2.6985 2.00000 202 -2.6528 2.00000 203 -2.6049 2.00000 204 -2.5793 2.00000 205 -2.5673 2.00000 206 -2.5671 2.00000 207 -2.5583 2.00000 208 -2.4856 2.00000 209 -2.4382 2.00000 210 -2.3867 2.00000 211 -2.3076 2.00000 212 -2.2621 2.00000 213 -2.1955 2.00000 214 -2.1930 2.00000 215 -2.1569 2.00000 216 -2.1517 2.00000 217 -2.1449 2.00000 218 -2.0898 2.00000 219 -2.0011 2.00000 220 -1.9911 2.00000 221 -1.9822 2.00000 222 -1.9523 2.00000 223 -1.8944 2.00000 224 -1.7759 2.00000 225 -1.7645 2.00000 226 -1.7596 2.00000 227 -1.7558 2.00000 228 -1.6974 2.00000 229 -1.5736 2.00000 230 -1.5590 2.00000 231 -1.5179 2.00000 232 -1.5083 2.00000 233 -1.4940 2.00000 234 -1.4464 2.00000 235 -1.3685 2.00000 236 -1.3424 2.00000 237 -1.2802 2.00000 238 -1.2447 2.00000 239 -1.2383 2.00000 240 -1.2207 2.00000 241 -1.1915 2.00000 242 -1.1676 2.00000 243 -1.1375 2.00000 244 -1.1196 2.00000 245 -1.0967 2.00000 246 -1.0944 2.00000 247 -1.0322 2.00000 248 -1.0316 2.00000 249 -1.0276 2.00000 250 -1.0191 2.00000 251 -0.9958 2.00000 252 -0.9882 2.00000 253 -0.9814 2.00000 254 -0.9370 2.00000 255 -0.9143 2.00000 256 -0.9065 2.00000 257 -0.8984 2.00000 258 -0.8859 2.00000 259 -0.8795 2.00000 260 -0.8507 2.00000 261 -0.8502 2.00000 262 -0.8392 2.00000 263 -0.8027 2.00000 264 -0.7980 2.00000 265 -0.7949 2.00000 266 -0.7465 2.00000 267 -0.7408 2.00000 268 -0.7267 2.00000 269 -0.7077 2.00000 270 -0.7057 2.00000 271 -0.6868 2.00000 272 -0.6469 2.00000 273 -0.6463 2.00000 274 -0.5991 2.00000 275 -0.5848 2.00000 276 -0.5629 2.00000 277 -0.5499 2.00000 278 -0.5089 2.00000 279 -0.3222 2.00000 280 -0.3128 2.00000 281 5.2536 0.00000 282 5.4160 0.00000 283 5.4419 0.00000 284 6.0261 0.00000 285 6.6342 0.00000 286 6.6572 0.00000 287 6.8712 0.00000 288 6.9328 0.00000 289 7.0339 0.00000 290 7.0719 0.00000 291 7.1365 0.00000 292 7.1656 0.00000 293 7.3194 0.00000 294 7.3207 0.00000 295 7.3590 0.00000 296 7.3891 0.00000 297 7.3903 0.00000 298 7.4474 0.00000 299 7.4478 0.00000 300 7.5442 0.00000 301 7.6255 0.00000 302 7.7139 0.00000 303 7.7448 0.00000 304 7.8242 0.00000 305 7.8295 0.00000 306 7.8386 0.00000 307 7.8941 0.00000 308 7.8952 0.00000 309 7.9040 0.00000 310 7.9846 0.00000 311 8.0040 0.00000 312 8.0306 0.00000 313 8.0595 0.00000 314 8.0779 0.00000 315 8.1035 0.00000 316 8.1139 0.00000 317 8.1544 0.00000 318 8.1585 0.00000 319 8.1615 0.00000 320 8.2570 0.00000 321 8.2838 0.00000 322 8.3297 0.00000 323 8.3953 0.00000 324 8.4422 0.00000 325 8.4446 0.00000 326 8.5241 0.00000 327 8.5256 0.00000 328 8.5300 0.00000 329 8.5491 0.00000 330 8.6076 0.00000 331 8.6783 0.00000 332 8.6821 0.00000 333 8.7165 0.00000 334 8.7465 0.00000 335 8.7600 0.00000 336 8.7639 0.00000 337 8.7795 0.00000 338 8.8014 0.00000 339 8.8258 0.00000 340 8.8383 0.00000 341 8.9164 0.00000 342 8.9472 0.00000 343 8.9473 0.00000 344 9.0138 0.00000 345 9.0269 0.00000 346 9.0785 0.00000 347 9.0867 0.00000 348 9.1432 0.00000 349 9.1709 0.00000 350 9.1756 0.00000 351 9.2222 0.00000 352 9.2496 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9583 2.00000 2 -27.9582 2.00000 3 -27.6965 2.00000 4 -27.6964 2.00000 5 -27.5463 2.00000 6 -27.5462 2.00000 7 -27.5403 2.00000 8 -27.5401 2.00000 9 -23.4183 2.00000 10 -23.4084 2.00000 11 -23.3518 2.00000 12 -23.3482 2.00000 13 -23.1577 2.00000 14 -23.1525 2.00000 15 -23.0954 2.00000 16 -23.0909 2.00000 17 -19.8729 2.00000 18 -19.8260 2.00000 19 -19.8166 2.00000 20 -19.7557 2.00000 21 -19.7487 2.00000 22 -19.7455 2.00000 23 -19.7228 2.00000 24 -19.7219 2.00000 25 -19.6569 2.00000 26 -19.6439 2.00000 27 -19.6163 2.00000 28 -19.6134 2.00000 29 -19.5815 2.00000 30 -19.5631 2.00000 31 -19.5390 2.00000 32 -19.5250 2.00000 33 -19.5104 2.00000 34 -19.5042 2.00000 35 -19.4712 2.00000 36 -19.4663 2.00000 37 -19.2533 2.00000 38 -19.2197 2.00000 39 -19.1803 2.00000 40 -19.1765 2.00000 41 -19.1722 2.00000 42 -19.1686 2.00000 43 -19.1599 2.00000 44 -19.1438 2.00000 45 -19.1397 2.00000 46 -19.1313 2.00000 47 -19.0716 2.00000 48 -19.0706 2.00000 49 -19.0498 2.00000 50 -19.0157 2.00000 51 -18.9899 2.00000 52 -18.9631 2.00000 53 -18.9599 2.00000 54 -18.9554 2.00000 55 -18.9106 2.00000 56 -18.8998 2.00000 57 -18.8982 2.00000 58 -18.8981 2.00000 59 -18.8574 2.00000 60 -18.8346 2.00000 61 -18.7990 2.00000 62 -18.7743 2.00000 63 -13.4076 2.00000 64 -13.4070 2.00000 65 -12.8285 2.00000 66 -12.8230 2.00000 67 -12.7570 2.00000 68 -12.7561 2.00000 69 -12.6796 2.00000 70 -12.6745 2.00000 71 -11.4788 2.00000 72 -11.4781 2.00000 73 -11.4649 2.00000 74 -11.4629 2.00000 75 -11.4344 2.00000 76 -11.4338 2.00000 77 -11.2303 2.00000 78 -11.2289 2.00000 79 -11.2030 2.00000 80 -11.1984 2.00000 81 -11.1888 2.00000 82 -11.1879 2.00000 83 -11.1317 2.00000 84 -11.1206 2.00000 85 -11.1002 2.00000 86 -11.0930 2.00000 87 -11.0662 2.00000 88 -11.0626 2.00000 89 -11.0446 2.00000 90 -11.0397 2.00000 91 -11.0393 2.00000 92 -11.0374 2.00000 93 -11.0249 2.00000 94 -11.0229 2.00000 95 -9.3818 2.00000 96 -9.1896 2.00000 97 -9.1815 2.00000 98 -9.1374 2.00000 99 -8.9919 2.00000 100 -8.9402 2.00000 101 -8.9272 2.00000 102 -8.7707 2.00000 103 -7.8947 2.00000 104 -7.8387 2.00000 105 -7.8154 2.00000 106 -7.6732 2.00000 107 -7.6687 2.00000 108 -7.6457 2.00000 109 -7.5900 2.00000 110 -7.5631 2.00000 111 -7.5351 2.00000 112 -7.5020 2.00000 113 -7.4500 2.00000 114 -7.4443 2.00000 115 -7.4441 2.00000 116 -7.4142 2.00000 117 -7.3456 2.00000 118 -7.3393 2.00000 119 -7.3123 2.00000 120 -7.2999 2.00000 121 -7.2527 2.00000 122 -7.1834 2.00000 123 -7.1457 2.00000 124 -7.0944 2.00000 125 -7.0247 2.00000 126 -6.9129 2.00000 127 -6.8825 2.00000 128 -6.8804 2.00000 129 -6.7397 2.00000 130 -6.7116 2.00000 131 -6.7078 2.00000 132 -6.6427 2.00000 133 -6.5760 2.00000 134 -6.5496 2.00000 135 -6.5314 2.00000 136 -6.4642 2.00000 137 -6.3526 2.00000 138 -6.3341 2.00000 139 -6.3148 2.00000 140 -6.2682 2.00000 141 -6.2674 2.00000 142 -6.1527 2.00000 143 -6.1452 2.00000 144 -6.1216 2.00000 145 -5.9662 2.00000 146 -5.9482 2.00000 147 -5.7522 2.00000 148 -5.7193 2.00000 149 -5.3349 2.00000 150 -5.2526 2.00000 151 -5.1459 2.00000 152 -5.1192 2.00000 153 -4.9551 2.00000 154 -4.8949 2.00000 155 -4.8231 2.00000 156 -4.8004 2.00000 157 -4.7816 2.00000 158 -4.6373 2.00000 159 -4.5545 2.00000 160 -4.5092 2.00000 161 -4.4770 2.00000 162 -4.4474 2.00000 163 -4.4172 2.00000 164 -4.3419 2.00000 165 -4.3015 2.00000 166 -4.2686 2.00000 167 -4.2326 2.00000 168 -4.2091 2.00000 169 -3.7857 2.00000 170 -3.7561 2.00000 171 -3.7477 2.00000 172 -3.5971 2.00000 173 -3.5784 2.00000 174 -3.5459 2.00000 175 -3.4453 2.00000 176 -3.4057 2.00000 177 -3.3961 2.00000 178 -3.3418 2.00000 179 -3.3347 2.00000 180 -3.3168 2.00000 181 -3.3144 2.00000 182 -3.2304 2.00000 183 -3.2137 2.00000 184 -3.2107 2.00000 185 -3.1651 2.00000 186 -3.1644 2.00000 187 -3.1562 2.00000 188 -3.1208 2.00000 189 -3.1094 2.00000 190 -3.0776 2.00000 191 -3.0721 2.00000 192 -3.0684 2.00000 193 -2.9964 2.00000 194 -2.9712 2.00000 195 -2.9316 2.00000 196 -2.9088 2.00000 197 -2.8819 2.00000 198 -2.8528 2.00000 199 -2.8112 2.00000 200 -2.7880 2.00000 201 -2.7184 2.00000 202 -2.6399 2.00000 203 -2.6327 2.00000 204 -2.6229 2.00000 205 -2.6188 2.00000 206 -2.6162 2.00000 207 -2.5581 2.00000 208 -2.5307 2.00000 209 -2.4150 2.00000 210 -2.4010 2.00000 211 -2.2793 2.00000 212 -2.2362 2.00000 213 -2.2195 2.00000 214 -2.1870 2.00000 215 -2.1633 2.00000 216 -2.1431 2.00000 217 -2.1319 2.00000 218 -2.0370 2.00000 219 -2.0058 2.00000 220 -1.9487 2.00000 221 -1.9279 2.00000 222 -1.9034 2.00000 223 -1.8713 2.00000 224 -1.8031 2.00000 225 -1.7435 2.00000 226 -1.7435 2.00000 227 -1.7324 2.00000 228 -1.7230 2.00000 229 -1.5572 2.00000 230 -1.5516 2.00000 231 -1.5198 2.00000 232 -1.5123 2.00000 233 -1.5012 2.00000 234 -1.4643 2.00000 235 -1.3813 2.00000 236 -1.3638 2.00000 237 -1.2779 2.00000 238 -1.2747 2.00000 239 -1.2411 2.00000 240 -1.1855 2.00000 241 -1.1723 2.00000 242 -1.1394 2.00000 243 -1.1240 2.00000 244 -1.1210 2.00000 245 -1.1183 2.00000 246 -1.0761 2.00000 247 -1.0617 2.00000 248 -1.0461 2.00000 249 -1.0389 2.00000 250 -1.0183 2.00000 251 -0.9776 2.00000 252 -0.9768 2.00000 253 -0.9331 2.00000 254 -0.9322 2.00000 255 -0.9259 2.00000 256 -0.9053 2.00000 257 -0.9030 2.00000 258 -0.8906 2.00000 259 -0.8864 2.00000 260 -0.8750 2.00000 261 -0.8509 2.00000 262 -0.8479 2.00000 263 -0.8208 2.00000 264 -0.8189 2.00000 265 -0.8141 2.00000 266 -0.7711 2.00000 267 -0.7526 2.00000 268 -0.7350 2.00000 269 -0.7209 2.00000 270 -0.7070 2.00000 271 -0.6806 2.00000 272 -0.6526 2.00000 273 -0.6302 2.00000 274 -0.6276 2.00000 275 -0.5900 2.00000 276 -0.5650 2.00000 277 -0.5640 2.00000 278 -0.5434 2.00000 279 -0.3212 2.00000 280 -0.2994 2.00000 281 5.2933 0.00000 282 5.4558 0.00000 283 6.2576 0.00000 284 6.2701 0.00000 285 6.3668 0.00000 286 6.4733 0.00000 287 6.6815 0.00000 288 6.8161 0.00000 289 6.8259 0.00000 290 6.8747 0.00000 291 7.0212 0.00000 292 7.0853 0.00000 293 7.1029 0.00000 294 7.1801 0.00000 295 7.2801 0.00000 296 7.2818 0.00000 297 7.3096 0.00000 298 7.3805 0.00000 299 7.3833 0.00000 300 7.6144 0.00000 301 7.6185 0.00000 302 7.6248 0.00000 303 7.7518 0.00000 304 7.7559 0.00000 305 7.7707 0.00000 306 7.8369 0.00000 307 7.8860 0.00000 308 7.9597 0.00000 309 8.0003 0.00000 310 8.0467 0.00000 311 8.0513 0.00000 312 8.0531 0.00000 313 8.1002 0.00000 314 8.1062 0.00000 315 8.1145 0.00000 316 8.2207 0.00000 317 8.2352 0.00000 318 8.2718 0.00000 319 8.2772 0.00000 320 8.2921 0.00000 321 8.3808 0.00000 322 8.4137 0.00000 323 8.4346 0.00000 324 8.4508 0.00000 325 8.4769 0.00000 326 8.4945 0.00000 327 8.5139 0.00000 328 8.5902 0.00000 329 8.5988 0.00000 330 8.6230 0.00000 331 8.6487 0.00000 332 8.7456 0.00000 333 8.7733 0.00000 334 8.7977 0.00000 335 8.8055 0.00000 336 8.8177 0.00000 337 8.8599 0.00000 338 8.8877 0.00000 339 8.8897 0.00000 340 8.9125 0.00000 341 8.9237 0.00000 342 8.9525 0.00000 343 8.9740 0.00000 344 9.0011 0.00000 345 9.0839 0.00000 346 9.1065 0.00000 347 9.1221 0.00000 348 9.1241 0.00000 349 9.1297 0.00000 350 9.1628 0.00000 351 9.2427 0.00000 352 9.2430 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9583 2.00000 2 -27.9583 2.00000 3 -27.6965 2.00000 4 -27.6965 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5402 2.00000 8 -27.5402 2.00000 9 -23.4175 2.00000 10 -23.4092 2.00000 11 -23.3527 2.00000 12 -23.3473 2.00000 13 -23.1583 2.00000 14 -23.1520 2.00000 15 -23.0949 2.00000 16 -23.0915 2.00000 17 -19.8722 2.00000 18 -19.8274 2.00000 19 -19.8167 2.00000 20 -19.7572 2.00000 21 -19.7450 2.00000 22 -19.7414 2.00000 23 -19.7274 2.00000 24 -19.7242 2.00000 25 -19.6507 2.00000 26 -19.6477 2.00000 27 -19.6190 2.00000 28 -19.6163 2.00000 29 -19.5738 2.00000 30 -19.5674 2.00000 31 -19.5391 2.00000 32 -19.5255 2.00000 33 -19.5084 2.00000 34 -19.5070 2.00000 35 -19.4689 2.00000 36 -19.4676 2.00000 37 -19.2505 2.00000 38 -19.2221 2.00000 39 -19.1813 2.00000 40 -19.1771 2.00000 41 -19.1751 2.00000 42 -19.1681 2.00000 43 -19.1614 2.00000 44 -19.1434 2.00000 45 -19.1397 2.00000 46 -19.1313 2.00000 47 -19.0702 2.00000 48 -19.0561 2.00000 49 -19.0539 2.00000 50 -19.0252 2.00000 51 -18.9893 2.00000 52 -18.9634 2.00000 53 -18.9588 2.00000 54 -18.9557 2.00000 55 -18.9114 2.00000 56 -18.9006 2.00000 57 -18.8983 2.00000 58 -18.8965 2.00000 59 -18.8573 2.00000 60 -18.8349 2.00000 61 -18.7991 2.00000 62 -18.7744 2.00000 63 -13.4074 2.00000 64 -13.4072 2.00000 65 -12.8260 2.00000 66 -12.8257 2.00000 67 -12.7569 2.00000 68 -12.7561 2.00000 69 -12.6770 2.00000 70 -12.6768 2.00000 71 -11.4788 2.00000 72 -11.4784 2.00000 73 -11.4643 2.00000 74 -11.4635 2.00000 75 -11.4342 2.00000 76 -11.4339 2.00000 77 -11.2297 2.00000 78 -11.2296 2.00000 79 -11.2017 2.00000 80 -11.2010 2.00000 81 -11.1883 2.00000 82 -11.1877 2.00000 83 -11.1267 2.00000 84 -11.1265 2.00000 85 -11.0961 2.00000 86 -11.0961 2.00000 87 -11.0643 2.00000 88 -11.0643 2.00000 89 -11.0429 2.00000 90 -11.0427 2.00000 91 -11.0379 2.00000 92 -11.0378 2.00000 93 -11.0239 2.00000 94 -11.0238 2.00000 95 -9.3826 2.00000 96 -9.1887 2.00000 97 -9.1786 2.00000 98 -9.1306 2.00000 99 -8.9955 2.00000 100 -8.9483 2.00000 101 -8.9286 2.00000 102 -8.7671 2.00000 103 -7.8945 2.00000 104 -7.8413 2.00000 105 -7.8118 2.00000 106 -7.6744 2.00000 107 -7.6743 2.00000 108 -7.6116 2.00000 109 -7.6002 2.00000 110 -7.5732 2.00000 111 -7.5628 2.00000 112 -7.5278 2.00000 113 -7.4547 2.00000 114 -7.4348 2.00000 115 -7.4085 2.00000 116 -7.3734 2.00000 117 -7.3651 2.00000 118 -7.3527 2.00000 119 -7.3018 2.00000 120 -7.2961 2.00000 121 -7.2480 2.00000 122 -7.1956 2.00000 123 -7.1497 2.00000 124 -7.0967 2.00000 125 -7.0300 2.00000 126 -6.9073 2.00000 127 -6.8862 2.00000 128 -6.8713 2.00000 129 -6.7428 2.00000 130 -6.7217 2.00000 131 -6.7050 2.00000 132 -6.6595 2.00000 133 -6.5645 2.00000 134 -6.5587 2.00000 135 -6.5248 2.00000 136 -6.4829 2.00000 137 -6.3398 2.00000 138 -6.3223 2.00000 139 -6.2881 2.00000 140 -6.2864 2.00000 141 -6.2638 2.00000 142 -6.1540 2.00000 143 -6.1444 2.00000 144 -6.1337 2.00000 145 -5.9603 2.00000 146 -5.9533 2.00000 147 -5.7417 2.00000 148 -5.7297 2.00000 149 -5.3085 2.00000 150 -5.2651 2.00000 151 -5.1452 2.00000 152 -5.1426 2.00000 153 -4.9227 2.00000 154 -4.9102 2.00000 155 -4.8533 2.00000 156 -4.7987 2.00000 157 -4.7171 2.00000 158 -4.6991 2.00000 159 -4.5158 2.00000 160 -4.4899 2.00000 161 -4.4851 2.00000 162 -4.4619 2.00000 163 -4.4006 2.00000 164 -4.3872 2.00000 165 -4.3022 2.00000 166 -4.2745 2.00000 167 -4.2324 2.00000 168 -4.2076 2.00000 169 -3.7993 2.00000 170 -3.7569 2.00000 171 -3.7305 2.00000 172 -3.5770 2.00000 173 -3.5762 2.00000 174 -3.5656 2.00000 175 -3.4573 2.00000 176 -3.3942 2.00000 177 -3.3758 2.00000 178 -3.3473 2.00000 179 -3.3326 2.00000 180 -3.3296 2.00000 181 -3.3171 2.00000 182 -3.2260 2.00000 183 -3.2208 2.00000 184 -3.2033 2.00000 185 -3.1800 2.00000 186 -3.1669 2.00000 187 -3.1593 2.00000 188 -3.1100 2.00000 189 -3.1010 2.00000 190 -3.0837 2.00000 191 -3.0723 2.00000 192 -3.0431 2.00000 193 -3.0101 2.00000 194 -2.9499 2.00000 195 -2.9199 2.00000 196 -2.9116 2.00000 197 -2.8850 2.00000 198 -2.8307 2.00000 199 -2.8019 2.00000 200 -2.7878 2.00000 201 -2.7181 2.00000 202 -2.7159 2.00000 203 -2.6438 2.00000 204 -2.6278 2.00000 205 -2.6045 2.00000 206 -2.5793 2.00000 207 -2.5633 2.00000 208 -2.5574 2.00000 209 -2.4074 2.00000 210 -2.3770 2.00000 211 -2.2641 2.00000 212 -2.2549 2.00000 213 -2.1928 2.00000 214 -2.1868 2.00000 215 -2.1786 2.00000 216 -2.1503 2.00000 217 -2.1361 2.00000 218 -2.0411 2.00000 219 -2.0169 2.00000 220 -1.9518 2.00000 221 -1.9348 2.00000 222 -1.8830 2.00000 223 -1.8790 2.00000 224 -1.8014 2.00000 225 -1.7510 2.00000 226 -1.7440 2.00000 227 -1.7395 2.00000 228 -1.7343 2.00000 229 -1.5553 2.00000 230 -1.5477 2.00000 231 -1.5246 2.00000 232 -1.5098 2.00000 233 -1.4701 2.00000 234 -1.4692 2.00000 235 -1.3865 2.00000 236 -1.3592 2.00000 237 -1.2881 2.00000 238 -1.2752 2.00000 239 -1.2375 2.00000 240 -1.1897 2.00000 241 -1.1655 2.00000 242 -1.1435 2.00000 243 -1.1281 2.00000 244 -1.1269 2.00000 245 -1.1028 2.00000 246 -1.0983 2.00000 247 -1.0686 2.00000 248 -1.0280 2.00000 249 -1.0205 2.00000 250 -1.0131 2.00000 251 -0.9849 2.00000 252 -0.9820 2.00000 253 -0.9578 2.00000 254 -0.9518 2.00000 255 -0.9408 2.00000 256 -0.9106 2.00000 257 -0.8823 2.00000 258 -0.8770 2.00000 259 -0.8640 2.00000 260 -0.8623 2.00000 261 -0.8434 2.00000 262 -0.8357 2.00000 263 -0.8127 2.00000 264 -0.8113 2.00000 265 -0.7934 2.00000 266 -0.7837 2.00000 267 -0.7721 2.00000 268 -0.7658 2.00000 269 -0.7188 2.00000 270 -0.6993 2.00000 271 -0.6758 2.00000 272 -0.6694 2.00000 273 -0.6308 2.00000 274 -0.6303 2.00000 275 -0.6127 2.00000 276 -0.5705 2.00000 277 -0.5599 2.00000 278 -0.5097 2.00000 279 -0.3206 2.00000 280 -0.3143 2.00000 281 5.4634 0.00000 282 5.6886 0.00000 283 5.8388 0.00000 284 5.9112 0.00000 285 6.4290 0.00000 286 6.4986 0.00000 287 6.6372 0.00000 288 6.8125 0.00000 289 6.8137 0.00000 290 6.9224 0.00000 291 7.0815 0.00000 292 7.1021 0.00000 293 7.2224 0.00000 294 7.2591 0.00000 295 7.3023 0.00000 296 7.3427 0.00000 297 7.3801 0.00000 298 7.4725 0.00000 299 7.5300 0.00000 300 7.5595 0.00000 301 7.5959 0.00000 302 7.6176 0.00000 303 7.6410 0.00000 304 7.7752 0.00000 305 7.8144 0.00000 306 7.8757 0.00000 307 7.9208 0.00000 308 7.9283 0.00000 309 7.9499 0.00000 310 7.9719 0.00000 311 8.0546 0.00000 312 8.0791 0.00000 313 8.0793 0.00000 314 8.1059 0.00000 315 8.1570 0.00000 316 8.1883 0.00000 317 8.2203 0.00000 318 8.2335 0.00000 319 8.2557 0.00000 320 8.2587 0.00000 321 8.3816 0.00000 322 8.3928 0.00000 323 8.4111 0.00000 324 8.4456 0.00000 325 8.4815 0.00000 326 8.4998 0.00000 327 8.5240 0.00000 328 8.5569 0.00000 329 8.5832 0.00000 330 8.5887 0.00000 331 8.6441 0.00000 332 8.6660 0.00000 333 8.6992 0.00000 334 8.7418 0.00000 335 8.7645 0.00000 336 8.8163 0.00000 337 8.8266 0.00000 338 8.8438 0.00000 339 8.8902 0.00000 340 8.9144 0.00000 341 8.9383 0.00000 342 9.0124 0.00000 343 9.0784 0.00000 344 9.0815 0.00000 345 9.0963 0.00000 346 9.1031 0.00000 347 9.1508 0.00000 348 9.1807 0.00000 349 9.1870 0.00000 350 9.2040 0.00000 351 9.2233 0.00000 352 9.2690 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9583 2.00000 2 -27.9583 2.00000 3 -27.6965 2.00000 4 -27.6965 2.00000 5 -27.5463 2.00000 6 -27.5462 2.00000 7 -27.5403 2.00000 8 -27.5401 2.00000 9 -23.4167 2.00000 10 -23.4100 2.00000 11 -23.3536 2.00000 12 -23.3465 2.00000 13 -23.1588 2.00000 14 -23.1515 2.00000 15 -23.0944 2.00000 16 -23.0921 2.00000 17 -19.8723 2.00000 18 -19.8272 2.00000 19 -19.8177 2.00000 20 -19.7463 2.00000 21 -19.7450 2.00000 22 -19.7394 2.00000 23 -19.7379 2.00000 24 -19.7278 2.00000 25 -19.6508 2.00000 26 -19.6484 2.00000 27 -19.6164 2.00000 28 -19.6134 2.00000 29 -19.5787 2.00000 30 -19.5658 2.00000 31 -19.5392 2.00000 32 -19.5248 2.00000 33 -19.5096 2.00000 34 -19.5071 2.00000 35 -19.4696 2.00000 36 -19.4661 2.00000 37 -19.2475 2.00000 38 -19.2234 2.00000 39 -19.1872 2.00000 40 -19.1806 2.00000 41 -19.1702 2.00000 42 -19.1670 2.00000 43 -19.1645 2.00000 44 -19.1430 2.00000 45 -19.1399 2.00000 46 -19.1314 2.00000 47 -19.0575 2.00000 48 -19.0563 2.00000 49 -19.0561 2.00000 50 -19.0278 2.00000 51 -18.9919 2.00000 52 -18.9635 2.00000 53 -18.9588 2.00000 54 -18.9566 2.00000 55 -18.9122 2.00000 56 -18.9017 2.00000 57 -18.8966 2.00000 58 -18.8961 2.00000 59 -18.8569 2.00000 60 -18.8352 2.00000 61 -18.7992 2.00000 62 -18.7745 2.00000 63 -13.4078 2.00000 64 -13.4068 2.00000 65 -12.8282 2.00000 66 -12.8234 2.00000 67 -12.7578 2.00000 68 -12.7551 2.00000 69 -12.6795 2.00000 70 -12.6743 2.00000 71 -11.4787 2.00000 72 -11.4786 2.00000 73 -11.4657 2.00000 74 -11.4621 2.00000 75 -11.4342 2.00000 76 -11.4340 2.00000 77 -11.2303 2.00000 78 -11.2289 2.00000 79 -11.2025 2.00000 80 -11.1994 2.00000 81 -11.1888 2.00000 82 -11.1883 2.00000 83 -11.1321 2.00000 84 -11.1200 2.00000 85 -11.0997 2.00000 86 -11.0940 2.00000 87 -11.0667 2.00000 88 -11.0620 2.00000 89 -11.0448 2.00000 90 -11.0395 2.00000 91 -11.0391 2.00000 92 -11.0379 2.00000 93 -11.0249 2.00000 94 -11.0228 2.00000 95 -9.3833 2.00000 96 -9.1858 2.00000 97 -9.1770 2.00000 98 -9.1231 2.00000 99 -9.0041 2.00000 100 -8.9484 2.00000 101 -8.9346 2.00000 102 -8.7634 2.00000 103 -7.8958 2.00000 104 -7.8423 2.00000 105 -7.8095 2.00000 106 -7.6841 2.00000 107 -7.6595 2.00000 108 -7.6087 2.00000 109 -7.6066 2.00000 110 -7.5944 2.00000 111 -7.5613 2.00000 112 -7.5007 2.00000 113 -7.4536 2.00000 114 -7.4426 2.00000 115 -7.4157 2.00000 116 -7.4023 2.00000 117 -7.3402 2.00000 118 -7.3122 2.00000 119 -7.3118 2.00000 120 -7.2911 2.00000 121 -7.2547 2.00000 122 -7.2185 2.00000 123 -7.1446 2.00000 124 -7.1090 2.00000 125 -7.0212 2.00000 126 -6.9018 2.00000 127 -6.8671 2.00000 128 -6.8659 2.00000 129 -6.7563 2.00000 130 -6.7493 2.00000 131 -6.6994 2.00000 132 -6.6248 2.00000 133 -6.6057 2.00000 134 -6.5923 2.00000 135 -6.5107 2.00000 136 -6.4647 2.00000 137 -6.3208 2.00000 138 -6.3042 2.00000 139 -6.2959 2.00000 140 -6.2920 2.00000 141 -6.2644 2.00000 142 -6.1674 2.00000 143 -6.1529 2.00000 144 -6.1197 2.00000 145 -5.9744 2.00000 146 -5.9363 2.00000 147 -5.7417 2.00000 148 -5.7348 2.00000 149 -5.3176 2.00000 150 -5.2102 2.00000 151 -5.1865 2.00000 152 -5.1389 2.00000 153 -4.9283 2.00000 154 -4.9095 2.00000 155 -4.8660 2.00000 156 -4.7847 2.00000 157 -4.7684 2.00000 158 -4.6355 2.00000 159 -4.5201 2.00000 160 -4.4820 2.00000 161 -4.4766 2.00000 162 -4.4720 2.00000 163 -4.4302 2.00000 164 -4.3865 2.00000 165 -4.2985 2.00000 166 -4.2819 2.00000 167 -4.2247 2.00000 168 -4.2177 2.00000 169 -3.7913 2.00000 170 -3.7560 2.00000 171 -3.7478 2.00000 172 -3.5978 2.00000 173 -3.5697 2.00000 174 -3.5325 2.00000 175 -3.4435 2.00000 176 -3.3719 2.00000 177 -3.3674 2.00000 178 -3.3632 2.00000 179 -3.3522 2.00000 180 -3.3208 2.00000 181 -3.2972 2.00000 182 -3.2634 2.00000 183 -3.2373 2.00000 184 -3.1838 2.00000 185 -3.1653 2.00000 186 -3.1630 2.00000 187 -3.1514 2.00000 188 -3.1300 2.00000 189 -3.0878 2.00000 190 -3.0774 2.00000 191 -3.0609 2.00000 192 -3.0506 2.00000 193 -2.9957 2.00000 194 -2.9638 2.00000 195 -2.9378 2.00000 196 -2.9327 2.00000 197 -2.8933 2.00000 198 -2.8202 2.00000 199 -2.8059 2.00000 200 -2.7741 2.00000 201 -2.7175 2.00000 202 -2.6998 2.00000 203 -2.6414 2.00000 204 -2.6351 2.00000 205 -2.6030 2.00000 206 -2.5620 2.00000 207 -2.5618 2.00000 208 -2.5522 2.00000 209 -2.4446 2.00000 210 -2.3628 2.00000 211 -2.2714 2.00000 212 -2.2348 2.00000 213 -2.2028 2.00000 214 -2.1891 2.00000 215 -2.1567 2.00000 216 -2.1537 2.00000 217 -2.1507 2.00000 218 -2.0326 2.00000 219 -2.0316 2.00000 220 -1.9575 2.00000 221 -1.9299 2.00000 222 -1.8918 2.00000 223 -1.8810 2.00000 224 -1.7987 2.00000 225 -1.7724 2.00000 226 -1.7446 2.00000 227 -1.7430 2.00000 228 -1.7313 2.00000 229 -1.5485 2.00000 230 -1.5480 2.00000 231 -1.5280 2.00000 232 -1.5063 2.00000 233 -1.4691 2.00000 234 -1.4542 2.00000 235 -1.3751 2.00000 236 -1.3552 2.00000 237 -1.2780 2.00000 238 -1.2772 2.00000 239 -1.2288 2.00000 240 -1.2264 2.00000 241 -1.1825 2.00000 242 -1.1644 2.00000 243 -1.1375 2.00000 244 -1.1313 2.00000 245 -1.1146 2.00000 246 -1.1083 2.00000 247 -1.0292 2.00000 248 -1.0286 2.00000 249 -1.0247 2.00000 250 -1.0151 2.00000 251 -0.9951 2.00000 252 -0.9531 2.00000 253 -0.9329 2.00000 254 -0.9244 2.00000 255 -0.9154 2.00000 256 -0.9111 2.00000 257 -0.8937 2.00000 258 -0.8926 2.00000 259 -0.8890 2.00000 260 -0.8529 2.00000 261 -0.8527 2.00000 262 -0.8342 2.00000 263 -0.8208 2.00000 264 -0.8019 2.00000 265 -0.7938 2.00000 266 -0.7918 2.00000 267 -0.7650 2.00000 268 -0.7421 2.00000 269 -0.7285 2.00000 270 -0.7112 2.00000 271 -0.6707 2.00000 272 -0.6509 2.00000 273 -0.6460 2.00000 274 -0.6384 2.00000 275 -0.6194 2.00000 276 -0.5975 2.00000 277 -0.5489 2.00000 278 -0.5026 2.00000 279 -0.3185 2.00000 280 -0.3102 2.00000 281 5.5598 0.00000 282 5.7035 0.00000 283 5.9778 0.00000 284 6.0422 0.00000 285 6.0983 0.00000 286 6.2105 0.00000 287 6.4549 0.00000 288 6.6913 0.00000 289 6.9981 0.00000 290 7.0240 0.00000 291 7.1814 0.00000 292 7.1883 0.00000 293 7.2283 0.00000 294 7.3544 0.00000 295 7.3734 0.00000 296 7.3948 0.00000 297 7.3988 0.00000 298 7.4148 0.00000 299 7.4660 0.00000 300 7.5813 0.00000 301 7.6037 0.00000 302 7.6792 0.00000 303 7.7768 0.00000 304 7.7768 0.00000 305 7.8176 0.00000 306 7.8517 0.00000 307 7.8603 0.00000 308 7.9094 0.00000 309 7.9829 0.00000 310 8.0045 0.00000 311 8.0119 0.00000 312 8.0911 0.00000 313 8.1189 0.00000 314 8.1324 0.00000 315 8.1495 0.00000 316 8.1596 0.00000 317 8.2016 0.00000 318 8.2526 0.00000 319 8.2736 0.00000 320 8.2818 0.00000 321 8.3164 0.00000 322 8.3577 0.00000 323 8.3881 0.00000 324 8.4138 0.00000 325 8.4423 0.00000 326 8.4509 0.00000 327 8.4808 0.00000 328 8.5271 0.00000 329 8.5718 0.00000 330 8.5760 0.00000 331 8.6052 0.00000 332 8.6509 0.00000 333 8.7054 0.00000 334 8.7615 0.00000 335 8.7935 0.00000 336 8.8109 0.00000 337 8.8207 0.00000 338 8.8555 0.00000 339 8.8846 0.00000 340 8.8921 0.00000 341 8.9416 0.00000 342 8.9521 0.00000 343 8.9866 0.00000 344 9.0784 0.00000 345 9.0788 0.00000 346 9.1507 0.00000 347 9.1685 0.00000 348 9.2322 0.00000 349 9.2451 0.00000 350 9.2755 0.00000 351 9.3082 0.00000 352 9.3092 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.158 0.000 -0.001 -0.002 0.000 -0.001 -0.001 0.158 -2.165 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.718 -0.000 -0.000 -16.472 -0.000 -0.000 -0.001 -0.001 -0.000 -16.721 0.002 -0.000 -16.475 0.002 -0.002 -0.002 -0.000 0.002 -16.720 -0.000 0.002 -16.475 0.000 0.000 -16.472 -0.000 -0.000 -16.223 -0.000 -0.000 -0.001 -0.001 -0.000 -16.475 0.002 -0.000 -16.226 0.002 -0.001 -0.002 -0.000 0.002 -16.475 -0.000 0.002 -16.226 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.012 -0.030 0.000 0.013 0.030 0.000 0.000 0.001 -0.001 0.001 -0.006 0.225 0.000 0.071 0.029 0.000 -0.062 -0.012 0.000 0.000 0.001 0.000 -0.001 0.000 0.000 3.449 0.000 0.000 -1.417 0.000 0.000 0.037 0.006 0.000 0.000 0.000 -0.012 0.071 0.000 3.268 0.036 0.000 -1.274 -0.021 0.000 0.000 0.030 -0.014 -0.005 -0.030 0.029 0.000 0.036 3.284 0.000 -0.021 -1.280 0.000 0.000 -0.022 -0.010 -0.006 0.000 0.000 -1.417 0.000 0.000 1.397 0.000 0.000 -0.029 -0.006 0.000 0.000 0.000 0.013 -0.062 0.000 -1.274 -0.021 0.000 1.289 0.006 0.000 0.000 -0.025 0.015 0.004 0.030 -0.012 0.000 -0.021 -1.280 0.000 0.006 1.287 0.000 0.000 0.017 0.010 0.008 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.030 -0.022 0.000 -0.025 0.017 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.010 0.000 0.015 0.010 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.005 -0.006 0.000 0.004 0.008 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3004630 Edisp (eV): -12.76710 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.59507 1163.59507 1163.59507 Ewald -5524.56989 -8395.09419 -7217.70062 0.00000 0.00000 389.60834 Hartree 5749.46211 3847.38249 4361.89041 -0.00003 0.00001 254.36275 E(xc) -2509.82559 -2514.31535 -2510.61935 0.00014 0.00003 1.29939 Local -8523.13851 -3960.48244 -5429.80565 0.00185 -0.00000 -618.60978 n-local -688.20343 -697.47245 -687.56721 -0.01485 -0.00052 -1.96946 augment 157.51927 170.76321 155.47867 -0.00174 -0.00024 -0.66445 Kinetic 10189.12112 10400.71110 10178.27944 0.06314 0.00168 -24.45441 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.91792 -15.08843 -13.75317 -0.00000 0.00000 0.39639 ------------------------------------------------------------------------------------- Total 0.04222 -0.00098 -0.20243 0.00000 0.00000 -0.03123 in kB 0.04558 -0.00106 -0.21855 0.00000 0.00000 -0.03371 external pressure = -0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1483.96 direct lattice vectors reciprocal lattice vectors 19.782039949 0.000000000 -0.115583328 0.050578151 -0.062829113 0.004663279 9.891019975 7.958094195 -0.057791664 0.000000000 0.125658226 0.000000000 -0.869572082 0.000000000 9.431421336 0.000619842 0.000000000 0.106085707 length of vectors 19.782377614 12.695151801 9.471423548 0.080792283 0.125658226 0.106087517 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.657E-05 0.480E+02 0.128E+03 -.107E-10 -.484E+02 0.701E+00 0.000E+00 0.371E+00 0.172E-02 -.193E-05 -.146E-02 0.128E+03 -.657E-05 -.480E+02 -.128E+03 0.108E-10 0.484E+02 -.701E+00 0.000E+00 -.371E+00 -.172E-02 0.193E-05 0.146E-02 -.134E+03 0.407E-05 0.610E+02 0.134E+03 0.114E-10 -.609E+02 0.379E+00 0.000E+00 -.830E-01 -.214E-02 0.132E-05 0.419E-02 0.134E+03 -.407E-05 -.610E+02 -.134E+03 -.114E-10 0.609E+02 -.379E+00 0.000E+00 0.830E-01 0.214E-02 -.132E-05 -.419E-02 -.378E+02 -.760E+02 -.648E+02 0.373E+02 0.754E+02 0.653E+02 0.399E+00 0.601E+00 -.395E+00 -.226E-02 0.438E-02 -.307E-02 0.378E+02 -.760E+02 0.648E+02 -.373E+02 0.754E+02 -.653E+02 -.399E+00 0.601E+00 0.395E+00 0.226E-02 0.439E-02 0.306E-02 0.378E+02 0.760E+02 0.648E+02 -.373E+02 -.754E+02 -.653E+02 -.399E+00 -.601E+00 0.395E+00 0.226E-02 -.438E-02 0.307E-02 -.378E+02 0.760E+02 -.648E+02 0.373E+02 -.754E+02 0.653E+02 0.399E+00 -.601E+00 -.395E+00 -.226E-02 -.439E-02 -.306E-02 -.683E-12 0.262E-13 -.222E-11 0.225E-11 -.466E-14 0.502E-11 0.000E+00 0.000E+00 0.000E+00 -.822E-12 -.631E-12 0.748E-14 0.599E-13 0.370E-13 -.572E-14 0.289E-13 -.179E-14 0.387E-13 -.189E-28 0.000E+00 0.000E+00 0.537E-12 0.119E-11 0.159E-11 -.716E-13 -.173E-13 -.303E-13 -.392E-13 0.440E-13 -.278E-13 0.489E-28 0.000E+00 0.000E+00 -.565E-12 -.885E-12 -.232E-12 -.503E-12 -.423E-12 0.184E-11 -.381E-13 -.427E-13 -.271E-13 -.191E-28 0.000E+00 0.000E+00 0.568E-12 0.415E-12 -.213E-12 -.157E+01 0.391E+00 0.130E+01 0.146E+01 -.295E+00 -.150E+01 0.120E+00 -.966E-01 0.229E+00 0.185E-03 -.943E-03 0.527E-03 0.157E+01 0.391E+00 -.130E+01 -.146E+01 -.295E+00 0.150E+01 -.120E+00 -.966E-01 -.229E+00 -.185E-03 -.943E-03 -.526E-03 0.157E+01 -.391E+00 -.130E+01 -.146E+01 0.295E+00 0.150E+01 -.120E+00 0.966E-01 -.229E+00 -.185E-03 0.943E-03 -.527E-03 -.157E+01 -.391E+00 0.130E+01 0.146E+01 0.295E+00 -.150E+01 0.120E+00 0.966E-01 0.229E+00 0.185E-03 0.943E-03 0.526E-03 -.545E+02 0.196E+01 -.353E+01 0.532E+02 -.359E+01 0.404E+01 0.127E+01 0.167E+01 -.523E+00 -.418E-03 -.214E-02 0.155E-03 0.545E+02 0.196E+01 0.353E+01 -.532E+02 -.359E+01 -.404E+01 -.127E+01 0.167E+01 0.523E+00 0.420E-03 -.214E-02 -.154E-03 0.545E+02 -.196E+01 0.353E+01 -.532E+02 0.359E+01 -.404E+01 -.127E+01 -.167E+01 0.523E+00 0.418E-03 0.214E-02 -.155E-03 -.545E+02 -.196E+01 -.353E+01 0.532E+02 0.359E+01 0.404E+01 0.127E+01 -.167E+01 -.523E+00 -.420E-03 0.214E-02 0.154E-03 0.513E+02 0.360E+01 0.107E+02 -.540E+02 -.203E+01 -.109E+02 0.270E+01 -.157E+01 0.201E+00 0.981E-03 -.365E-02 -.216E-02 -.513E+02 0.360E+01 -.107E+02 0.540E+02 -.203E+01 0.109E+02 -.270E+01 -.157E+01 -.201E+00 -.980E-03 -.365E-02 0.216E-02 -.513E+02 -.360E+01 -.107E+02 0.540E+02 0.203E+01 0.109E+02 -.270E+01 0.157E+01 -.201E+00 -.981E-03 0.365E-02 0.216E-02 0.513E+02 -.360E+01 0.107E+02 -.540E+02 0.203E+01 -.109E+02 0.270E+01 0.157E+01 0.201E+00 0.980E-03 0.365E-02 -.216E-02 0.968E+01 -.306E-05 -.467E+02 -.100E+02 0.398E-11 0.470E+02 0.316E+00 0.542E-19 -.263E+00 -.700E-03 0.134E-05 0.550E-02 -.968E+01 0.306E-05 0.467E+02 0.100E+02 -.394E-11 -.470E+02 -.316E+00 -.542E-19 0.263E+00 0.700E-03 -.134E-05 -.550E-02 0.326E+02 -.492E-05 0.658E+02 -.332E+02 -.417E-11 -.663E+02 0.608E+00 0.000E+00 0.564E+00 0.914E-03 0.786E-06 0.339E-02 -.326E+02 0.492E-05 -.658E+02 0.332E+02 0.417E-11 0.663E+02 -.608E+00 0.000E+00 -.564E+00 -.914E-03 -.786E-06 -.339E-02 0.157E+02 -.772E+02 0.301E+02 -.161E+02 0.773E+02 -.305E+02 0.363E+00 -.657E-01 0.314E+00 -.132E-02 -.632E-03 -.159E-02 -.157E+02 -.772E+02 -.301E+02 0.161E+02 0.773E+02 0.305E+02 -.363E+00 -.657E-01 -.314E+00 0.132E-02 -.630E-03 0.159E-02 -.157E+02 0.772E+02 -.301E+02 0.161E+02 -.773E+02 0.305E+02 -.363E+00 0.657E-01 -.314E+00 0.132E-02 0.632E-03 0.159E-02 0.157E+02 0.772E+02 0.301E+02 -.161E+02 -.773E+02 -.305E+02 0.363E+00 0.657E-01 0.314E+00 -.132E-02 0.630E-03 -.159E-02 0.214E+02 -.220E+03 0.961E+02 -.313E+02 0.256E+03 -.115E+03 0.993E+01 -.359E+02 0.193E+02 0.485E-03 -.505E-02 0.228E-02 -.214E+02 -.220E+03 -.961E+02 0.313E+02 0.256E+03 0.115E+03 -.993E+01 -.359E+02 -.193E+02 -.483E-03 -.505E-02 -.228E-02 -.214E+02 0.220E+03 -.961E+02 0.313E+02 -.256E+03 0.115E+03 -.993E+01 0.359E+02 -.193E+02 -.485E-03 0.505E-02 -.228E-02 0.214E+02 0.220E+03 0.961E+02 -.313E+02 -.256E+03 -.115E+03 0.993E+01 0.359E+02 0.193E+02 0.483E-03 0.505E-02 0.228E-02 0.936E+01 0.227E+03 0.110E+03 -.176E+02 -.264E+03 -.132E+03 0.836E+01 0.365E+02 0.218E+02 -.117E-02 -.523E-02 0.115E-02 -.936E+01 0.227E+03 -.110E+03 0.176E+02 -.264E+03 0.132E+03 -.836E+01 0.365E+02 -.218E+02 0.117E-02 -.523E-02 -.115E-02 -.936E+01 -.227E+03 -.110E+03 0.176E+02 0.264E+03 0.132E+03 -.836E+01 -.365E+02 -.218E+02 0.117E-02 0.523E-02 -.115E-02 0.936E+01 -.227E+03 0.110E+03 -.176E+02 0.264E+03 -.132E+03 0.836E+01 -.365E+02 0.218E+02 -.117E-02 0.523E-02 0.115E-02 0.395E+02 0.770E+01 -.230E+03 -.544E+02 -.862E+01 0.271E+03 0.151E+02 0.916E+00 -.410E+02 0.295E-02 0.714E-03 -.904E-03 -.395E+02 0.770E+01 0.230E+03 0.544E+02 -.862E+01 -.271E+03 -.151E+02 0.916E+00 0.410E+02 -.295E-02 0.714E-03 0.904E-03 -.395E+02 -.770E+01 0.230E+03 0.544E+02 0.862E+01 -.271E+03 -.151E+02 -.916E+00 0.410E+02 -.295E-02 -.714E-03 0.904E-03 0.395E+02 -.770E+01 -.230E+03 -.544E+02 0.862E+01 0.271E+03 0.151E+02 -.916E+00 -.410E+02 0.295E-02 -.714E-03 -.904E-03 -.105E+02 -.198E+03 0.108E+03 0.191E+01 0.232E+03 -.126E+03 0.867E+01 -.341E+02 0.181E+02 -.972E-03 -.560E-03 -.224E-03 0.105E+02 -.198E+03 -.108E+03 -.191E+01 0.232E+03 0.126E+03 -.867E+01 -.341E+02 -.181E+02 0.973E-03 -.559E-03 0.225E-03 0.105E+02 0.198E+03 -.108E+03 -.191E+01 -.232E+03 0.126E+03 -.867E+01 0.341E+02 -.181E+02 0.972E-03 0.560E-03 0.224E-03 -.105E+02 0.198E+03 0.108E+03 0.191E+01 -.232E+03 -.126E+03 0.867E+01 0.341E+02 0.181E+02 -.973E-03 0.559E-03 -.225E-03 0.117E+02 0.196E+03 0.107E+03 -.226E+02 -.227E+03 -.124E+03 0.110E+02 0.317E+02 0.171E+02 0.415E-03 -.180E-02 0.413E-02 -.117E+02 0.196E+03 -.107E+03 0.226E+02 -.227E+03 0.124E+03 -.110E+02 0.317E+02 -.171E+02 -.413E-03 -.180E-02 -.413E-02 -.117E+02 -.196E+03 -.107E+03 0.226E+02 0.227E+03 0.124E+03 -.110E+02 -.317E+02 -.171E+02 -.415E-03 0.180E-02 -.413E-02 0.117E+02 -.196E+03 0.107E+03 -.226E+02 0.227E+03 -.124E+03 0.110E+02 -.317E+02 0.171E+02 0.413E-03 0.180E-02 0.413E-02 0.238E+02 -.127E+01 -.223E+03 -.363E+02 0.173E+01 0.262E+03 0.125E+02 -.427E+00 -.396E+02 -.196E-04 -.466E-02 0.881E-03 -.238E+02 -.127E+01 0.223E+03 0.363E+02 0.173E+01 -.262E+03 -.125E+02 -.427E+00 0.396E+02 0.213E-04 -.466E-02 -.881E-03 -.238E+02 0.127E+01 0.223E+03 0.363E+02 -.173E+01 -.262E+03 -.125E+02 0.427E+00 0.396E+02 0.196E-04 0.466E-02 -.881E-03 0.238E+02 0.127E+01 -.223E+03 -.363E+02 -.173E+01 0.262E+03 0.125E+02 0.427E+00 -.396E+02 -.213E-04 0.466E-02 0.881E-03 -.244E+03 -.474E+02 -.155E+02 0.284E+03 0.538E+02 0.202E+02 -.403E+02 -.636E+01 -.481E+01 -.194E-02 -.112E-02 -.186E-02 0.244E+03 -.474E+02 0.155E+02 -.284E+03 0.538E+02 -.202E+02 0.403E+02 -.636E+01 0.481E+01 0.194E-02 -.112E-02 0.186E-02 0.244E+03 0.474E+02 0.155E+02 -.284E+03 -.538E+02 -.202E+02 0.403E+02 0.636E+01 0.481E+01 0.194E-02 0.112E-02 0.186E-02 -.244E+03 0.474E+02 -.155E+02 0.284E+03 -.538E+02 0.202E+02 -.403E+02 0.636E+01 -.481E+01 -.194E-02 0.112E-02 -.186E-02 -.277E+03 0.218E+02 -.762E-01 0.324E+03 -.237E+02 0.451E+00 -.474E+02 0.187E+01 -.382E+00 0.332E-03 -.177E-02 0.172E-02 0.277E+03 0.218E+02 0.762E-01 -.324E+03 -.237E+02 -.451E+00 0.474E+02 0.187E+01 0.382E+00 -.331E-03 -.177E-02 -.172E-02 0.277E+03 -.218E+02 0.762E-01 -.324E+03 0.237E+02 -.451E+00 0.474E+02 -.187E+01 0.382E+00 -.332E-03 0.177E-02 -.172E-02 -.277E+03 -.218E+02 -.762E-01 0.324E+03 0.237E+02 0.451E+00 -.474E+02 -.187E+01 -.382E+00 0.331E-03 0.177E-02 0.172E-02 -.110E+02 -.106E-04 -.114E+03 -.319E+01 -.589E-11 0.815E+02 0.142E+02 0.000E+00 0.324E+02 -.111E-01 -.108E-06 0.722E-02 0.110E+02 0.106E-04 0.114E+03 0.319E+01 0.586E-11 -.815E+02 -.142E+02 0.000E+00 -.324E+02 0.111E-01 0.108E-06 -.722E-02 0.675E-01 0.552E-05 -.999E+02 -.439E+01 -.560E-11 0.668E+02 0.435E+01 0.000E+00 0.332E+02 0.265E-02 -.477E-06 -.317E-02 -.675E-01 -.552E-05 0.999E+02 0.439E+01 0.566E-11 -.668E+02 -.435E+01 0.000E+00 -.332E+02 -.265E-02 0.477E-06 0.317E-02 0.230E+02 0.520E+02 -.266E+01 -.274E+02 -.194E+02 -.565E+01 0.446E+01 -.326E+02 0.840E+01 -.409E-02 0.109E-02 -.661E-03 -.230E+02 0.520E+02 0.266E+01 0.274E+02 -.194E+02 0.565E+01 -.446E+01 -.326E+02 -.840E+01 0.409E-02 0.109E-02 0.661E-03 -.230E+02 -.520E+02 0.266E+01 0.274E+02 0.194E+02 0.565E+01 -.446E+01 0.326E+02 -.840E+01 0.409E-02 -.109E-02 0.661E-03 0.230E+02 -.520E+02 -.266E+01 -.274E+02 0.194E+02 -.565E+01 0.446E+01 0.326E+02 0.840E+01 -.409E-02 -.109E-02 -.661E-03 0.203E+02 -.110E+03 0.131E+03 -.579E+02 0.105E+03 -.145E+03 0.376E+02 0.537E+01 0.142E+02 -.264E-02 -.260E-02 0.237E-03 -.203E+02 -.110E+03 -.131E+03 0.579E+02 0.105E+03 0.145E+03 -.376E+02 0.537E+01 -.142E+02 0.264E-02 -.260E-02 -.237E-03 -.203E+02 0.110E+03 -.131E+03 0.579E+02 -.105E+03 0.145E+03 -.376E+02 -.537E+01 -.142E+02 0.264E-02 0.260E-02 -.237E-03 0.203E+02 0.110E+03 0.131E+03 -.579E+02 -.105E+03 -.145E+03 0.376E+02 -.537E+01 0.142E+02 -.264E-02 0.260E-02 0.237E-03 0.237E+02 0.102E+03 0.104E+03 -.598E+02 -.893E+02 -.104E+03 0.362E+02 -.131E+02 0.874E+00 0.458E-02 -.228E-02 -.787E-02 -.237E+02 0.102E+03 -.104E+03 0.598E+02 -.893E+02 0.104E+03 -.362E+02 -.131E+02 -.874E+00 -.458E-02 -.228E-02 0.787E-02 -.237E+02 -.102E+03 -.104E+03 0.598E+02 0.893E+02 0.104E+03 -.362E+02 0.131E+02 -.874E+00 -.458E-02 0.228E-02 0.787E-02 0.237E+02 -.102E+03 0.104E+03 -.598E+02 0.893E+02 -.104E+03 0.362E+02 0.131E+02 0.874E+00 0.458E-02 0.228E-02 -.787E-02 -.208E+02 0.315E+02 -.260E+02 0.431E+02 -.998E+01 0.386E+02 -.223E+02 -.216E+02 -.126E+02 0.937E-03 -.388E-02 0.302E-02 0.208E+02 0.315E+02 0.260E+02 -.431E+02 -.998E+01 -.386E+02 0.223E+02 -.216E+02 0.126E+02 -.937E-03 -.388E-02 -.302E-02 0.208E+02 -.315E+02 0.260E+02 -.431E+02 0.998E+01 -.386E+02 0.223E+02 0.216E+02 0.126E+02 -.937E-03 0.388E-02 -.302E-02 -.208E+02 -.315E+02 -.260E+02 0.431E+02 0.998E+01 0.386E+02 -.223E+02 0.216E+02 -.126E+02 0.937E-03 0.388E-02 0.302E-02 0.310E+02 0.599E-05 -.524E+02 -.592E+02 -.166E-10 0.297E+02 0.282E+02 -.271E-19 0.227E+02 0.231E-02 -.996E-06 -.633E-02 -.310E+02 -.599E-05 0.524E+02 0.592E+02 0.166E-10 -.297E+02 -.282E+02 0.271E-19 -.227E+02 -.231E-02 0.996E-06 0.633E-02 -.731E+02 -.813E-05 -.348E+02 0.810E+02 -.480E-12 0.363E+02 -.786E+01 -.847E-21 -.142E+01 -.230E-03 -.775E-07 0.725E-03 0.731E+02 0.813E-05 0.348E+02 -.810E+02 0.467E-12 -.363E+02 0.786E+01 0.847E-21 0.142E+01 0.230E-03 0.775E-07 -.725E-03 0.306E+02 -.198E-05 -.923E+02 -.345E+02 -.178E-11 0.100E+03 0.391E+01 0.000E+00 -.755E+01 -.693E-04 0.629E-07 -.394E-04 -.306E+02 0.198E-05 0.923E+02 0.345E+02 0.178E-11 -.100E+03 -.391E+01 0.000E+00 0.755E+01 0.693E-04 -.629E-07 0.394E-04 -.533E+02 -.270E-05 -.370E+02 0.600E+02 -.233E-11 0.399E+02 -.672E+01 0.000E+00 -.287E+01 0.450E-03 -.132E-06 -.164E-03 0.533E+02 0.270E-05 0.370E+02 -.600E+02 0.234E-11 -.399E+02 0.672E+01 0.000E+00 0.287E+01 -.450E-03 0.132E-06 0.164E-03 0.475E+02 0.585E-06 -.876E+02 -.526E+02 -.113E-11 0.943E+02 0.512E+01 0.000E+00 -.668E+01 0.274E-03 -.197E-07 -.282E-03 -.475E+02 -.585E-06 0.876E+02 0.526E+02 0.113E-11 -.943E+02 -.512E+01 0.000E+00 0.668E+01 -.274E-03 0.197E-07 0.282E-03 -.343E+02 0.299E+02 -.477E+02 0.385E+02 -.320E+02 0.529E+02 -.426E+01 0.215E+01 -.509E+01 -.487E-03 0.408E-04 -.524E-03 0.343E+02 0.299E+02 0.477E+02 -.385E+02 -.320E+02 -.529E+02 0.426E+01 0.215E+01 0.509E+01 0.487E-03 0.406E-04 0.524E-03 0.343E+02 -.299E+02 0.477E+02 -.385E+02 0.320E+02 -.529E+02 0.426E+01 -.215E+01 0.509E+01 0.487E-03 -.408E-04 0.524E-03 -.343E+02 -.299E+02 -.477E+02 0.385E+02 0.320E+02 0.529E+02 -.426E+01 -.215E+01 -.509E+01 -.487E-03 -.406E-04 -.524E-03 0.413E+02 0.637E+02 0.224E+02 -.455E+02 -.697E+02 -.246E+02 0.427E+01 0.594E+01 0.223E+01 -.609E-03 -.357E-03 -.378E-03 -.413E+02 0.637E+02 -.224E+02 0.455E+02 -.697E+02 0.246E+02 -.427E+01 0.594E+01 -.223E+01 0.609E-03 -.358E-03 0.378E-03 -.413E+02 -.637E+02 -.224E+02 0.455E+02 0.697E+02 0.246E+02 -.427E+01 -.594E+01 -.223E+01 0.609E-03 0.357E-03 0.378E-03 0.413E+02 -.637E+02 0.224E+02 -.455E+02 0.697E+02 -.246E+02 0.427E+01 -.594E+01 0.223E+01 -.609E-03 0.358E-03 -.378E-03 -.606E+02 -.156E+02 0.493E+02 0.672E+02 0.148E+02 -.536E+02 -.668E+01 0.890E+00 0.429E+01 -.122E-03 -.174E-03 0.631E-04 0.606E+02 -.156E+02 -.493E+02 -.672E+02 0.148E+02 0.536E+02 0.668E+01 0.890E+00 -.429E+01 0.122E-03 -.174E-03 -.631E-04 0.606E+02 0.156E+02 -.493E+02 -.672E+02 -.148E+02 0.536E+02 0.668E+01 -.890E+00 -.429E+01 0.122E-03 0.174E-03 -.631E-04 -.606E+02 0.156E+02 0.493E+02 0.672E+02 -.148E+02 -.536E+02 -.668E+01 -.890E+00 0.429E+01 -.122E-03 0.174E-03 0.631E-04 -.279E+02 -.475E+02 -.246E+02 0.300E+02 0.512E+02 0.313E+02 -.215E+01 -.370E+01 -.662E+01 -.205E-03 -.129E-03 -.183E-03 0.279E+02 -.475E+02 0.246E+02 -.300E+02 0.512E+02 -.313E+02 0.215E+01 -.370E+01 0.662E+01 0.205E-03 -.128E-03 0.183E-03 0.279E+02 0.475E+02 0.246E+02 -.300E+02 -.512E+02 -.313E+02 0.215E+01 0.370E+01 0.662E+01 0.205E-03 0.129E-03 0.183E-03 -.279E+02 0.475E+02 -.246E+02 0.300E+02 -.512E+02 0.313E+02 -.215E+01 0.370E+01 -.662E+01 -.205E-03 0.128E-03 -.183E-03 -.481E+02 0.279E+02 0.664E+02 0.532E+02 -.285E+02 -.729E+02 -.513E+01 0.521E+00 0.657E+01 0.867E-04 -.787E-03 -.518E-03 0.481E+02 0.279E+02 -.664E+02 -.532E+02 -.285E+02 0.729E+02 0.513E+01 0.521E+00 -.657E+01 -.864E-04 -.787E-03 0.518E-03 0.481E+02 -.279E+02 -.664E+02 -.532E+02 0.285E+02 0.729E+02 0.513E+01 -.521E+00 -.657E+01 -.867E-04 0.787E-03 0.518E-03 -.481E+02 -.279E+02 0.664E+02 0.532E+02 0.285E+02 -.729E+02 -.513E+01 -.521E+00 0.657E+01 0.864E-04 0.787E-03 -.518E-03 -.333E+02 0.508E+02 -.227E+02 0.363E+02 -.548E+02 0.288E+02 -.302E+01 0.404E+01 -.614E+01 0.176E-03 -.101E-02 -.205E-04 0.333E+02 0.508E+02 0.227E+02 -.363E+02 -.548E+02 -.288E+02 0.302E+01 0.404E+01 0.614E+01 -.175E-03 -.101E-02 0.205E-04 0.333E+02 -.508E+02 0.227E+02 -.363E+02 0.548E+02 -.288E+02 0.302E+01 -.404E+01 0.614E+01 -.176E-03 0.101E-02 0.205E-04 -.333E+02 -.508E+02 -.227E+02 0.363E+02 0.548E+02 0.288E+02 -.302E+01 -.404E+01 -.614E+01 0.175E-03 0.101E-02 -.205E-04 -.792E+00 0.806E+02 -.210E+01 0.129E+01 -.883E+02 0.144E+01 -.506E+00 0.770E+01 0.656E+00 -.232E-03 -.272E-03 0.316E-03 0.792E+00 0.806E+02 0.210E+01 -.129E+01 -.883E+02 -.144E+01 0.506E+00 0.770E+01 -.656E+00 0.232E-03 -.272E-03 -.316E-03 0.792E+00 -.806E+02 0.210E+01 -.129E+01 0.883E+02 -.144E+01 0.506E+00 -.770E+01 -.656E+00 0.232E-03 0.272E-03 -.316E-03 -.792E+00 -.806E+02 -.210E+01 0.129E+01 0.883E+02 0.144E+01 -.506E+00 -.770E+01 0.656E+00 -.232E-03 0.272E-03 0.316E-03 0.451E+02 -.133E+02 0.213E+02 -.518E+02 0.153E+02 -.249E+02 0.676E+01 -.198E+01 0.369E+01 0.207E-04 -.595E-03 0.299E-03 -.451E+02 -.133E+02 -.213E+02 0.518E+02 0.153E+02 0.249E+02 -.676E+01 -.198E+01 -.369E+01 -.205E-04 -.596E-03 -.299E-03 -.451E+02 0.133E+02 -.213E+02 0.518E+02 -.153E+02 0.249E+02 -.676E+01 0.198E+01 -.369E+01 -.207E-04 0.595E-03 -.299E-03 0.451E+02 0.133E+02 0.213E+02 -.518E+02 -.153E+02 -.249E+02 0.676E+01 0.198E+01 0.369E+01 0.205E-04 0.596E-03 0.299E-03 -.597E+02 0.278E-06 0.147E+02 0.668E+02 -.167E-11 -.171E+02 -.706E+01 0.000E+00 0.241E+01 -.110E-03 -.200E-06 -.374E-03 0.597E+02 -.278E-06 -.147E+02 -.668E+02 0.167E-11 0.171E+02 0.706E+01 0.000E+00 -.241E+01 0.110E-03 0.200E-06 0.374E-03 0.122E+02 0.494E-06 -.794E+02 -.125E+02 -.253E-11 0.876E+02 0.384E+00 0.000E+00 -.814E+01 0.316E-03 -.142E-06 -.406E-03 -.122E+02 -.494E-06 0.794E+02 0.125E+02 0.252E-11 -.876E+02 -.384E+00 0.000E+00 0.814E+01 -.316E-03 0.142E-06 0.406E-03 ----------------------------------------------------------------------------------------------- -.145E-09 -.257E-10 -.377E-09 -.309E-12 -.239E-14 -.426E-12 -.159E-13 0.000E+00 0.178E-14 0.245E-11 -.530E-11 0.413E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42642 0.00000 3.93117 0.004770 0.000000 -0.009512 5.48605 0.00000 5.38467 -0.004770 0.000000 0.009512 2.93867 0.00000 8.66513 0.008319 0.000000 0.004157 15.97379 0.00000 0.65071 -0.008319 0.000000 -0.004157 22.91180 4.94106 7.80005 -0.003975 -0.011523 0.013217 15.78271 4.94106 1.40021 0.003975 -0.011523 -0.013217 5.89169 3.01704 1.45800 0.003975 0.011523 -0.013217 13.02078 3.01704 7.85784 -0.003975 0.011523 0.013217 9.45623 0.00000 4.65792 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51072 3.97905 4.68681 -0.000000 0.000000 0.000000 14.40174 3.97905 4.62902 -0.000000 0.000000 0.000000 19.60292 4.01045 2.21317 0.004608 -0.015306 0.034315 19.09159 4.01045 6.98709 -0.004608 -0.015306 -0.034315 9.20057 3.94764 7.04488 -0.004608 0.015306 -0.034315 9.71190 3.94764 2.27096 0.004608 0.015306 0.034315 21.24375 5.25801 4.73709 -0.059768 0.017917 0.001229 17.45076 5.25801 4.46317 0.059768 0.017917 -0.001229 7.55974 2.70009 4.52096 0.059768 -0.017917 -0.001229 11.35273 2.70009 4.79488 -0.059768 -0.017917 0.001229 16.98845 2.73626 9.23792 0.001983 -0.013448 -0.015673 21.70606 2.73626 -0.03767 -0.001983 -0.013448 0.015673 11.81504 5.22183 0.02013 -0.001983 0.013448 0.015673 7.09743 5.22183 9.29571 0.001983 0.013448 -0.015673 3.94874 0.00000 2.48146 -0.031698 0.000000 -0.021580 14.96372 0.00000 6.83438 0.031698 0.000000 0.021580 2.17443 0.00000 5.55015 0.026915 0.000000 0.044182 16.73804 0.00000 3.76569 -0.026915 0.000000 -0.044182 23.33128 6.17250 1.18985 -0.000707 -0.002106 -0.010022 15.36323 6.17250 8.01040 0.000707 -0.002106 0.010022 5.47221 1.78559 8.06820 0.000707 0.002106 0.010022 13.44026 1.78559 1.24764 -0.000707 0.002106 -0.010022 20.37091 3.87536 8.55762 -0.034239 -0.016629 0.006171 18.32360 3.87536 0.64264 0.034239 -0.016629 -0.006171 8.43258 4.08273 0.70043 0.034239 0.016629 -0.006171 10.47989 4.08273 8.61541 -0.034239 0.016629 0.006171 20.84599 4.13529 3.85990 0.053459 -0.035331 -0.029478 17.84852 4.13529 5.34036 -0.053459 -0.035331 0.029478 7.95750 3.82280 5.39815 -0.053459 0.035331 0.029478 10.95497 3.82280 3.91769 0.053459 0.035331 -0.029478 20.63931 5.09616 6.07185 0.048185 0.017931 0.052606 18.05520 5.09616 3.12841 -0.048185 0.017931 -0.052606 8.16418 2.86194 3.18620 -0.048185 -0.017931 -0.052606 10.74829 2.86194 6.12964 0.048185 -0.017931 0.052606 20.80589 6.55421 4.11685 0.043861 0.022870 0.012715 17.88861 6.55421 5.08341 -0.043861 0.022870 -0.012715 7.99759 1.40388 5.14120 -0.043861 -0.022870 -0.012715 10.91487 1.40388 4.17464 0.043861 -0.022870 0.012715 20.30629 1.45302 8.79133 -0.000080 0.006377 0.031909 18.38822 1.45302 0.40892 0.000080 0.006377 -0.031909 8.49720 6.50508 0.46672 0.000080 -0.006377 -0.031909 10.41527 6.50508 8.84912 -0.000080 -0.006377 0.031909 21.18164 2.91128 1.34668 -0.032428 0.016494 -0.027217 17.51287 2.91128 7.85358 0.032428 0.016494 0.027217 7.62185 5.04681 7.91137 0.032428 -0.016494 0.027217 11.29062 5.04681 1.40447 -0.032428 -0.016494 -0.027217 22.72945 5.32954 4.86731 -0.043150 0.001996 -0.027746 15.96506 5.32954 4.33294 0.043150 0.001996 0.027746 6.07404 2.62855 4.39074 0.043150 -0.001996 0.027746 12.83843 2.62855 4.92510 -0.043150 -0.001996 -0.027746 3.39161 2.67473 0.07833 0.063431 -0.028364 0.029257 15.52085 2.67473 9.23751 -0.063431 -0.028364 -0.029257 25.41187 5.28337 9.17971 -0.063431 0.028364 -0.029257 13.28263 5.28337 0.02054 0.063431 0.028364 0.029257 0.80160 0.00000 1.91374 -0.046360 0.000000 -0.011693 18.11086 0.00000 7.40210 0.046360 0.000000 0.011693 9.97787 0.00000 6.61490 0.023638 0.000000 0.015231 8.93459 0.00000 2.70094 -0.023638 0.000000 -0.015231 3.57126 2.70604 6.01403 0.030592 0.006493 0.056378 15.34120 2.70604 3.30181 -0.030592 0.006493 -0.056378 25.23222 5.25206 3.24402 -0.030592 -0.006493 -0.056378 13.46228 5.25206 5.95624 0.030592 -0.006493 0.056378 20.33020 5.80733 1.45417 0.021772 -0.000763 0.056894 18.36431 5.80733 7.74609 -0.021772 -0.000763 -0.056894 8.47329 2.15077 7.80388 -0.021772 0.000763 -0.056894 10.43918 2.15077 1.51196 0.021772 0.000763 0.056894 19.75291 2.20753 6.18136 0.014388 0.001716 -0.021423 18.94159 2.20753 3.01889 -0.014388 0.001716 0.021423 9.05057 5.75057 3.07668 -0.014388 -0.001716 0.021423 9.86189 5.75057 6.23915 0.014388 -0.001716 -0.021423 3.61872 3.00562 3.12433 -0.030537 -0.021665 -0.010515 15.29375 3.00562 6.19150 0.030537 -0.021665 0.010515 25.18477 4.95248 6.13371 0.030537 0.021665 0.010515 13.50974 4.95248 3.06654 -0.030537 0.021665 -0.010515 12.19648 0.00000 7.94306 0.025734 0.000000 -0.040210 6.71598 0.00000 1.37277 -0.025734 0.000000 0.040210 1.76693 0.00000 2.10208 0.020561 0.000000 -0.044090 17.14554 0.00000 7.21376 -0.020561 0.000000 0.044090 0.36573 0.00000 2.78112 -0.063871 0.000000 0.075584 18.54674 0.00000 6.53472 0.063871 0.000000 -0.075584 10.89179 0.00000 7.02016 -0.003451 0.000000 0.016752 8.02067 0.00000 2.29568 0.003451 0.000000 -0.016752 9.38960 0.00000 7.38826 -0.031312 0.000000 -0.036827 9.52286 0.00000 1.92757 0.031312 0.000000 0.036827 4.18092 2.37143 6.74297 -0.021671 0.053821 -0.003044 14.73154 2.37143 2.57287 0.021671 0.053821 0.003044 24.62256 5.58666 2.51508 0.021671 -0.053821 0.003044 14.07194 5.58666 6.68518 -0.021671 -0.053821 -0.003044 3.03107 1.92290 5.73422 0.016405 -0.033717 0.012665 15.88140 1.92290 3.58161 -0.016405 -0.033717 -0.012665 25.77242 6.03520 3.52382 -0.016405 0.033717 -0.012665 12.92209 6.03520 5.67643 0.016405 0.033717 0.012665 21.16704 5.70043 0.94376 -0.040249 0.013655 0.036394 17.52747 5.70043 8.25650 0.040249 0.013655 -0.036394 7.63645 2.25766 8.31429 0.040249 -0.013655 -0.036394 11.27602 2.25766 1.00155 -0.040249 -0.013655 0.036394 20.62080 6.26797 2.27922 -0.035342 -0.072880 0.003082 18.07371 6.26797 6.92104 0.035342 -0.072880 -0.003082 8.18269 1.69012 6.97883 0.035342 0.072880 -0.003082 10.72978 1.69012 2.33701 -0.035342 0.072880 0.003082 20.37011 2.14227 5.42825 -0.015877 0.041517 0.024938 18.32439 2.14227 3.77200 0.015877 0.041517 -0.024938 8.43337 5.81582 3.82979 0.015877 -0.041517 -0.024938 10.47909 5.81582 5.48605 -0.015877 -0.041517 0.024938 20.15136 1.70384 6.93100 -0.038250 -0.014988 -0.034861 18.54314 1.70384 2.26926 0.038250 -0.014988 0.034861 8.65212 6.25425 2.32705 0.038250 0.014988 0.034861 10.26034 6.25425 6.98879 -0.038250 0.014988 -0.034861 3.67565 2.02191 3.03530 0.015321 -0.000116 0.017541 15.23682 2.02191 6.28054 -0.015321 -0.000116 -0.017541 25.12784 5.93619 6.22275 -0.015321 0.000116 -0.017541 13.56667 5.93619 2.97751 0.015321 0.000116 0.017541 22.55899 3.23856 2.54744 0.006283 -0.022996 0.015196 16.13551 3.23856 6.65281 -0.006283 -0.022996 -0.015196 6.24449 4.71954 6.71060 -0.006283 0.022996 -0.015196 12.66797 4.71954 2.60524 0.006283 0.022996 0.015196 13.14478 0.00000 7.64922 0.027967 0.000000 0.008450 5.76769 0.00000 1.66662 -0.027967 0.000000 -0.008450 12.17470 0.00000 8.92344 0.024409 0.000000 0.041932 6.73777 0.00000 0.39240 -0.024409 0.000000 -0.041932 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1006784022 eV energy without entropy= -689.1006784022 energy(sigma->0) = -689.10067840 d Force = 0.4519618E-02[ 0.381E-02, 0.523E-02] d Energy = 0.4543792E-02-0.242E-04 d Force =-0.4759110E+00[-0.471E+00,-0.480E+00] d Ewald =-0.1038346E+01 0.562E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004544 1 .order -0.004506 -0.005194 -0.003818 (g-gl).g = 0.225E-01 g.g = 0.207E-01 gl.gl = 0.311E-01 g(Force) = 0.205E-01 g(Stress)= 0.112E-03 ortho =-0.195E-02 gamma = 0.72347 trial = 0.26989 opt step = 1.01904 (harmonic = 1.01904) maximal distance =0.01698515 next E = -689.105940 (d E = -0.00981) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1895397E-01 (-0.1352803E+01) number of electron 559.9999963 magnetization augmentation part 35.1047232 magnetization free energy = -0.676314623101E+03 energy without entropy= -0.676314623101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.2673934E-01 (-0.3070540E-01) number of electron 559.9999963 magnetization augmentation part 35.1019679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9445 0.9445 free energy = -0.676341362439E+03 energy without entropy= -0.676341362439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1633816E-02 (-0.5678754E-03) number of electron 559.9999963 magnetization augmentation part 35.0997955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4664 1.0065 1.9262 free energy = -0.676339728623E+03 energy without entropy= -0.676339728623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.3336916E-03 (-0.4016817E-03) number of electron 559.9999963 magnetization augmentation part 35.0987034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 2.1727 0.9809 0.9809 free energy = -0.676339394931E+03 energy without entropy= -0.676339394931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1469382E-04 (-0.6613307E-04) number of electron 559.9999963 magnetization augmentation part 35.0992984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3443 2.3233 1.1136 1.1136 0.8266 free energy = -0.676339409625E+03 energy without entropy= -0.676339409625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3497000E-05 (-0.1607490E-04) number of electron 559.9999963 magnetization augmentation part 35.0994765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3018 2.3877 1.1184 1.1184 0.9422 0.9422 free energy = -0.676339413122E+03 energy without entropy= -0.676339413122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4589740E-05 (-0.1108853E-05) number of electron 559.9999963 magnetization augmentation part 35.0994765 magnetization free energy = -0.676339408533E+03 energy without entropy= -0.676339408533E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2311 2 -35.2311 3 -34.9541 4 -34.9541 5 -34.8034 6 -34.8034 7 -34.8034 8 -34.8034 9 -38.8079 10 -39.0228 11 -38.8117 12 -38.8117 13 -38.8315 14 -38.8315 15 -38.8315 16 -38.8315 17 -94.9552 18 -94.9552 19 -94.9552 20 -94.9552 21 -94.7239 22 -94.7239 23 -94.7239 24 -94.7239 25 -93.7371 26 -93.7371 27 -93.1983 28 -93.1983 29 -93.0466 30 -93.0466 31 -93.0466 32 -93.0466 33 -74.3227 34 -74.3227 35 -74.3227 36 -74.3227 37 -74.4672 38 -74.4672 39 -74.4672 40 -74.4672 41 -74.4422 42 -74.4422 43 -74.4422 44 -74.4422 45 -74.6068 46 -74.6068 47 -74.6068 48 -74.6068 49 -74.4980 50 -74.4980 51 -74.4980 52 -74.4980 53 -74.3809 54 -74.3808 55 -74.3809 56 -74.3808 57 -74.5628 58 -74.5628 59 -74.5628 60 -74.5628 61 -74.0237 62 -74.0237 63 -74.0237 64 -74.0237 65 -74.9869 66 -74.9869 67 -74.6048 68 -74.6048 69 -74.9046 70 -74.9046 71 -74.9046 72 -74.9046 73 -74.7718 74 -74.7718 75 -74.7718 76 -74.7718 77 -75.1005 78 -75.1005 79 -75.1005 80 -75.1005 81 -74.9616 82 -74.9616 83 -74.9616 84 -74.9616 85 -74.8910 86 -74.8910 87 -38.4660 88 -38.4660 89 -38.8616 90 -38.8616 91 -37.7589 92 -37.7589 93 -38.6985 94 -38.6985 95 -38.0335 96 -38.0335 97 -38.0335 98 -38.0335 99 -38.3687 100 -38.3687 101 -38.3687 102 -38.3687 103 -38.1916 104 -38.1917 105 -38.1916 106 -38.1917 107 -38.3474 108 -38.3474 109 -38.3474 110 -38.3474 111 -38.8055 112 -38.8054 113 -38.8055 114 -38.8054 115 -38.5419 116 -38.5419 117 -38.5419 118 -38.5419 119 -38.4648 120 -38.4648 121 -38.4648 122 -38.4648 123 -38.2734 124 -38.2735 125 -38.2734 126 -38.2735 127 -38.3835 128 -38.3835 129 -38.5281 130 -38.5281 E-fermi : -0.0142 XC(G=0): -8.6861 alpha+bet : -7.9377 Fermi energy: -0.0141997726 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9565 2.00000 2 -27.9565 2.00000 3 -27.6938 2.00000 4 -27.6938 2.00000 5 -27.5402 2.00000 6 -27.5401 2.00000 7 -27.5343 2.00000 8 -27.5341 2.00000 9 -23.4129 2.00000 10 -23.4031 2.00000 11 -23.3461 2.00000 12 -23.3426 2.00000 13 -23.1604 2.00000 14 -23.1549 2.00000 15 -23.0978 2.00000 16 -23.0932 2.00000 17 -19.8608 2.00000 18 -19.8237 2.00000 19 -19.8053 2.00000 20 -19.7706 2.00000 21 -19.7573 2.00000 22 -19.7302 2.00000 23 -19.7294 2.00000 24 -19.7263 2.00000 25 -19.6526 2.00000 26 -19.6501 2.00000 27 -19.6308 2.00000 28 -19.6071 2.00000 29 -19.5407 2.00000 30 -19.5368 2.00000 31 -19.5345 2.00000 32 -19.5334 2.00000 33 -19.5073 2.00000 34 -19.5038 2.00000 35 -19.4703 2.00000 36 -19.4622 2.00000 37 -19.2481 2.00000 38 -19.2146 2.00000 39 -19.1711 2.00000 40 -19.1708 2.00000 41 -19.1685 2.00000 42 -19.1625 2.00000 43 -19.1557 2.00000 44 -19.1444 2.00000 45 -19.1348 2.00000 46 -19.1301 2.00000 47 -19.0707 2.00000 48 -19.0575 2.00000 49 -19.0441 2.00000 50 -19.0133 2.00000 51 -19.0027 2.00000 52 -18.9705 2.00000 53 -18.9673 2.00000 54 -18.9580 2.00000 55 -18.9301 2.00000 56 -18.9116 2.00000 57 -18.9104 2.00000 58 -18.9048 2.00000 59 -18.8285 2.00000 60 -18.8141 2.00000 61 -18.7723 2.00000 62 -18.7570 2.00000 63 -13.4069 2.00000 64 -13.4053 2.00000 65 -12.8282 2.00000 66 -12.8219 2.00000 67 -12.7754 2.00000 68 -12.7717 2.00000 69 -12.6796 2.00000 70 -12.6767 2.00000 71 -11.4758 2.00000 72 -11.4757 2.00000 73 -11.4623 2.00000 74 -11.4601 2.00000 75 -11.4280 2.00000 76 -11.4279 2.00000 77 -11.2295 2.00000 78 -11.2279 2.00000 79 -11.2007 2.00000 80 -11.1966 2.00000 81 -11.1851 2.00000 82 -11.1845 2.00000 83 -11.1230 2.00000 84 -11.1127 2.00000 85 -11.0944 2.00000 86 -11.0869 2.00000 87 -11.0598 2.00000 88 -11.0572 2.00000 89 -11.0402 2.00000 90 -11.0344 2.00000 91 -11.0343 2.00000 92 -11.0307 2.00000 93 -11.0192 2.00000 94 -11.0183 2.00000 95 -9.4289 2.00000 96 -9.2598 2.00000 97 -9.2323 2.00000 98 -9.0927 2.00000 99 -9.0551 2.00000 100 -8.8485 2.00000 101 -8.8431 2.00000 102 -8.6907 2.00000 103 -7.9274 2.00000 104 -7.7673 2.00000 105 -7.7478 2.00000 106 -7.6714 2.00000 107 -7.6346 2.00000 108 -7.6324 2.00000 109 -7.6096 2.00000 110 -7.5839 2.00000 111 -7.5549 2.00000 112 -7.4827 2.00000 113 -7.4744 2.00000 114 -7.4503 2.00000 115 -7.3798 2.00000 116 -7.3791 2.00000 117 -7.3745 2.00000 118 -7.3462 2.00000 119 -7.3024 2.00000 120 -7.2905 2.00000 121 -7.2488 2.00000 122 -7.1998 2.00000 123 -7.1552 2.00000 124 -7.0324 2.00000 125 -7.0027 2.00000 126 -6.9477 2.00000 127 -6.9337 2.00000 128 -6.8606 2.00000 129 -6.7611 2.00000 130 -6.7377 2.00000 131 -6.6381 2.00000 132 -6.6377 2.00000 133 -6.6209 2.00000 134 -6.5722 2.00000 135 -6.5538 2.00000 136 -6.4588 2.00000 137 -6.3748 2.00000 138 -6.3666 2.00000 139 -6.3245 2.00000 140 -6.2256 2.00000 141 -6.2255 2.00000 142 -6.2037 2.00000 143 -6.0762 2.00000 144 -6.0679 2.00000 145 -5.9665 2.00000 146 -5.9614 2.00000 147 -5.7593 2.00000 148 -5.7215 2.00000 149 -5.3291 2.00000 150 -5.2825 2.00000 151 -5.1642 2.00000 152 -5.1423 2.00000 153 -4.9214 2.00000 154 -4.8956 2.00000 155 -4.8692 2.00000 156 -4.8113 2.00000 157 -4.7899 2.00000 158 -4.6455 2.00000 159 -4.5380 2.00000 160 -4.5309 2.00000 161 -4.5142 2.00000 162 -4.4327 2.00000 163 -4.4029 2.00000 164 -4.3385 2.00000 165 -4.3267 2.00000 166 -4.2869 2.00000 167 -4.1396 2.00000 168 -4.1244 2.00000 169 -3.7674 2.00000 170 -3.7431 2.00000 171 -3.7276 2.00000 172 -3.6438 2.00000 173 -3.6187 2.00000 174 -3.5923 2.00000 175 -3.5197 2.00000 176 -3.4989 2.00000 177 -3.4538 2.00000 178 -3.4308 2.00000 179 -3.3905 2.00000 180 -3.3381 2.00000 181 -3.2695 2.00000 182 -3.2594 2.00000 183 -3.2583 2.00000 184 -3.2289 2.00000 185 -3.1810 2.00000 186 -3.1700 2.00000 187 -3.1371 2.00000 188 -3.1241 2.00000 189 -3.1126 2.00000 190 -3.0911 2.00000 191 -3.0242 2.00000 192 -2.9935 2.00000 193 -2.9565 2.00000 194 -2.9343 2.00000 195 -2.9073 2.00000 196 -2.8553 2.00000 197 -2.8334 2.00000 198 -2.8302 2.00000 199 -2.8169 2.00000 200 -2.7604 2.00000 201 -2.7410 2.00000 202 -2.6529 2.00000 203 -2.6035 2.00000 204 -2.5934 2.00000 205 -2.5582 2.00000 206 -2.5536 2.00000 207 -2.5269 2.00000 208 -2.4897 2.00000 209 -2.4149 2.00000 210 -2.3993 2.00000 211 -2.3029 2.00000 212 -2.2645 2.00000 213 -2.2304 2.00000 214 -2.2075 2.00000 215 -2.1618 2.00000 216 -2.1367 2.00000 217 -2.1206 2.00000 218 -2.1021 2.00000 219 -2.0145 2.00000 220 -1.9805 2.00000 221 -1.9800 2.00000 222 -1.9510 2.00000 223 -1.8845 2.00000 224 -1.7682 2.00000 225 -1.7603 2.00000 226 -1.7529 2.00000 227 -1.7212 2.00000 228 -1.6956 2.00000 229 -1.5845 2.00000 230 -1.5785 2.00000 231 -1.5271 2.00000 232 -1.5176 2.00000 233 -1.4912 2.00000 234 -1.4846 2.00000 235 -1.3631 2.00000 236 -1.3514 2.00000 237 -1.2685 2.00000 238 -1.2603 2.00000 239 -1.2235 2.00000 240 -1.1895 2.00000 241 -1.1849 2.00000 242 -1.1477 2.00000 243 -1.1473 2.00000 244 -1.1338 2.00000 245 -1.1152 2.00000 246 -1.0748 2.00000 247 -1.0612 2.00000 248 -1.0368 2.00000 249 -1.0304 2.00000 250 -1.0237 2.00000 251 -1.0091 2.00000 252 -0.9787 2.00000 253 -0.9363 2.00000 254 -0.9356 2.00000 255 -0.9320 2.00000 256 -0.9101 2.00000 257 -0.8828 2.00000 258 -0.8828 2.00000 259 -0.8726 2.00000 260 -0.8707 2.00000 261 -0.8422 2.00000 262 -0.8178 2.00000 263 -0.8177 2.00000 264 -0.8013 2.00000 265 -0.7826 2.00000 266 -0.7714 2.00000 267 -0.7494 2.00000 268 -0.7238 2.00000 269 -0.7152 2.00000 270 -0.7018 2.00000 271 -0.6409 2.00000 272 -0.6349 2.00000 273 -0.6302 2.00000 274 -0.6133 2.00000 275 -0.5714 2.00000 276 -0.5644 2.00000 277 -0.5472 2.00000 278 -0.5448 2.00000 279 -0.3190 2.00000 280 -0.3105 2.00000 281 4.6743 0.00000 282 5.8029 0.00000 283 6.0169 0.00000 284 6.3462 0.00000 285 6.4530 0.00000 286 6.6203 0.00000 287 6.6742 0.00000 288 6.7114 0.00000 289 6.8488 0.00000 290 6.9393 0.00000 291 7.0542 0.00000 292 7.1029 0.00000 293 7.1418 0.00000 294 7.2409 0.00000 295 7.2796 0.00000 296 7.3481 0.00000 297 7.3605 0.00000 298 7.4858 0.00000 299 7.5455 0.00000 300 7.6593 0.00000 301 7.6603 0.00000 302 7.6944 0.00000 303 7.7316 0.00000 304 7.7663 0.00000 305 7.8025 0.00000 306 7.8705 0.00000 307 7.8712 0.00000 308 7.8880 0.00000 309 7.9375 0.00000 310 8.0212 0.00000 311 8.0544 0.00000 312 8.0889 0.00000 313 8.1183 0.00000 314 8.1244 0.00000 315 8.1413 0.00000 316 8.1618 0.00000 317 8.2003 0.00000 318 8.2056 0.00000 319 8.2118 0.00000 320 8.2684 0.00000 321 8.2783 0.00000 322 8.3166 0.00000 323 8.3505 0.00000 324 8.4274 0.00000 325 8.4501 0.00000 326 8.4607 0.00000 327 8.5085 0.00000 328 8.5483 0.00000 329 8.5717 0.00000 330 8.6560 0.00000 331 8.6626 0.00000 332 8.6833 0.00000 333 8.7002 0.00000 334 8.7158 0.00000 335 8.7358 0.00000 336 8.7742 0.00000 337 8.8213 0.00000 338 8.8312 0.00000 339 8.9101 0.00000 340 8.9179 0.00000 341 8.9448 0.00000 342 8.9987 0.00000 343 9.0083 0.00000 344 9.0111 0.00000 345 9.0331 0.00000 346 9.0564 0.00000 347 9.1343 0.00000 348 9.1571 0.00000 349 9.1612 0.00000 350 9.2097 0.00000 351 9.2247 0.00000 352 9.3103 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9565 2.00000 2 -27.9565 2.00000 3 -27.6938 2.00000 4 -27.6938 2.00000 5 -27.5401 2.00000 6 -27.5401 2.00000 7 -27.5342 2.00000 8 -27.5342 2.00000 9 -23.4121 2.00000 10 -23.4040 2.00000 11 -23.3469 2.00000 12 -23.3417 2.00000 13 -23.1609 2.00000 14 -23.1545 2.00000 15 -23.0973 2.00000 16 -23.0937 2.00000 17 -19.8606 2.00000 18 -19.8225 2.00000 19 -19.8057 2.00000 20 -19.7734 2.00000 21 -19.7516 2.00000 22 -19.7373 2.00000 23 -19.7306 2.00000 24 -19.7216 2.00000 25 -19.6526 2.00000 26 -19.6516 2.00000 27 -19.6304 2.00000 28 -19.6072 2.00000 29 -19.5427 2.00000 30 -19.5371 2.00000 31 -19.5331 2.00000 32 -19.5317 2.00000 33 -19.5061 2.00000 34 -19.5053 2.00000 35 -19.4662 2.00000 36 -19.4658 2.00000 37 -19.2453 2.00000 38 -19.2162 2.00000 39 -19.1768 2.00000 40 -19.1718 2.00000 41 -19.1663 2.00000 42 -19.1623 2.00000 43 -19.1587 2.00000 44 -19.1418 2.00000 45 -19.1343 2.00000 46 -19.1310 2.00000 47 -19.0690 2.00000 48 -19.0487 2.00000 49 -19.0463 2.00000 50 -19.0101 2.00000 51 -19.0095 2.00000 52 -18.9733 2.00000 53 -18.9661 2.00000 54 -18.9579 2.00000 55 -18.9307 2.00000 56 -18.9112 2.00000 57 -18.9089 2.00000 58 -18.9057 2.00000 59 -18.8281 2.00000 60 -18.8143 2.00000 61 -18.7726 2.00000 62 -18.7568 2.00000 63 -13.4061 2.00000 64 -13.4061 2.00000 65 -12.8255 2.00000 66 -12.8249 2.00000 67 -12.7738 2.00000 68 -12.7732 2.00000 69 -12.6782 2.00000 70 -12.6777 2.00000 71 -11.4760 2.00000 72 -11.4756 2.00000 73 -11.4616 2.00000 74 -11.4608 2.00000 75 -11.4281 2.00000 76 -11.4279 2.00000 77 -11.2288 2.00000 78 -11.2286 2.00000 79 -11.1996 2.00000 80 -11.1990 2.00000 81 -11.1849 2.00000 82 -11.1842 2.00000 83 -11.1185 2.00000 84 -11.1183 2.00000 85 -11.0900 2.00000 86 -11.0899 2.00000 87 -11.0585 2.00000 88 -11.0584 2.00000 89 -11.0383 2.00000 90 -11.0380 2.00000 91 -11.0318 2.00000 92 -11.0317 2.00000 93 -11.0187 2.00000 94 -11.0187 2.00000 95 -9.4143 2.00000 96 -9.3005 2.00000 97 -9.2116 2.00000 98 -9.1030 2.00000 99 -9.0128 2.00000 100 -8.9102 2.00000 101 -8.7950 2.00000 102 -8.7057 2.00000 103 -7.9143 2.00000 104 -7.8041 2.00000 105 -7.7479 2.00000 106 -7.6434 2.00000 107 -7.6416 2.00000 108 -7.6174 2.00000 109 -7.6051 2.00000 110 -7.5985 2.00000 111 -7.5358 2.00000 112 -7.5342 2.00000 113 -7.4274 2.00000 114 -7.4197 2.00000 115 -7.3971 2.00000 116 -7.3721 2.00000 117 -7.3714 2.00000 118 -7.3649 2.00000 119 -7.3011 2.00000 120 -7.2996 2.00000 121 -7.2360 2.00000 122 -7.2110 2.00000 123 -7.1138 2.00000 124 -7.0500 2.00000 125 -7.0171 2.00000 126 -6.9925 2.00000 127 -6.9357 2.00000 128 -6.8991 2.00000 129 -6.7245 2.00000 130 -6.6955 2.00000 131 -6.6868 2.00000 132 -6.6345 2.00000 133 -6.5816 2.00000 134 -6.5816 2.00000 135 -6.5214 2.00000 136 -6.4576 2.00000 137 -6.4157 2.00000 138 -6.3835 2.00000 139 -6.2895 2.00000 140 -6.2472 2.00000 141 -6.2127 2.00000 142 -6.2110 2.00000 143 -6.0714 2.00000 144 -6.0702 2.00000 145 -5.9692 2.00000 146 -5.9562 2.00000 147 -5.7500 2.00000 148 -5.7312 2.00000 149 -5.3149 2.00000 150 -5.2924 2.00000 151 -5.1845 2.00000 152 -5.1370 2.00000 153 -4.9183 2.00000 154 -4.8907 2.00000 155 -4.8637 2.00000 156 -4.8095 2.00000 157 -4.7391 2.00000 158 -4.7036 2.00000 159 -4.5411 2.00000 160 -4.5283 2.00000 161 -4.4645 2.00000 162 -4.4442 2.00000 163 -4.3896 2.00000 164 -4.3791 2.00000 165 -4.3146 2.00000 166 -4.3073 2.00000 167 -4.1496 2.00000 168 -4.1207 2.00000 169 -3.7785 2.00000 170 -3.7587 2.00000 171 -3.7046 2.00000 172 -3.6468 2.00000 173 -3.6145 2.00000 174 -3.5693 2.00000 175 -3.5543 2.00000 176 -3.4949 2.00000 177 -3.4699 2.00000 178 -3.4341 2.00000 179 -3.3694 2.00000 180 -3.3661 2.00000 181 -3.2669 2.00000 182 -3.2588 2.00000 183 -3.2368 2.00000 184 -3.2116 2.00000 185 -3.1678 2.00000 186 -3.1560 2.00000 187 -3.1494 2.00000 188 -3.1465 2.00000 189 -3.1063 2.00000 190 -3.0858 2.00000 191 -3.0327 2.00000 192 -2.9610 2.00000 193 -2.9598 2.00000 194 -2.9210 2.00000 195 -2.9139 2.00000 196 -2.8920 2.00000 197 -2.8666 2.00000 198 -2.8406 2.00000 199 -2.8064 2.00000 200 -2.7530 2.00000 201 -2.6791 2.00000 202 -2.6741 2.00000 203 -2.6083 2.00000 204 -2.5833 2.00000 205 -2.5583 2.00000 206 -2.5565 2.00000 207 -2.5075 2.00000 208 -2.4946 2.00000 209 -2.4283 2.00000 210 -2.3955 2.00000 211 -2.2886 2.00000 212 -2.2878 2.00000 213 -2.2121 2.00000 214 -2.1978 2.00000 215 -2.1649 2.00000 216 -2.1339 2.00000 217 -2.1156 2.00000 218 -2.0869 2.00000 219 -2.0810 2.00000 220 -2.0054 2.00000 221 -1.9603 2.00000 222 -1.9380 2.00000 223 -1.8589 2.00000 224 -1.7681 2.00000 225 -1.7643 2.00000 226 -1.7639 2.00000 227 -1.7210 2.00000 228 -1.7104 2.00000 229 -1.5776 2.00000 230 -1.5771 2.00000 231 -1.5214 2.00000 232 -1.5192 2.00000 233 -1.4953 2.00000 234 -1.4519 2.00000 235 -1.3694 2.00000 236 -1.3574 2.00000 237 -1.2811 2.00000 238 -1.2411 2.00000 239 -1.2398 2.00000 240 -1.1802 2.00000 241 -1.1791 2.00000 242 -1.1482 2.00000 243 -1.1471 2.00000 244 -1.1229 2.00000 245 -1.1135 2.00000 246 -1.0885 2.00000 247 -1.0757 2.00000 248 -1.0673 2.00000 249 -1.0142 2.00000 250 -1.0013 2.00000 251 -0.9994 2.00000 252 -0.9850 2.00000 253 -0.9690 2.00000 254 -0.9545 2.00000 255 -0.9100 2.00000 256 -0.9072 2.00000 257 -0.8916 2.00000 258 -0.8842 2.00000 259 -0.8695 2.00000 260 -0.8471 2.00000 261 -0.8439 2.00000 262 -0.8275 2.00000 263 -0.7949 2.00000 264 -0.7816 2.00000 265 -0.7780 2.00000 266 -0.7677 2.00000 267 -0.7595 2.00000 268 -0.7460 2.00000 269 -0.7156 2.00000 270 -0.7076 2.00000 271 -0.6804 2.00000 272 -0.6371 2.00000 273 -0.6347 2.00000 274 -0.6042 2.00000 275 -0.5708 2.00000 276 -0.5600 2.00000 277 -0.5510 2.00000 278 -0.5125 2.00000 279 -0.3272 2.00000 280 -0.3188 2.00000 281 5.0433 0.00000 282 5.1795 0.00000 283 6.1115 0.00000 284 6.2257 0.00000 285 6.4825 0.00000 286 6.6717 0.00000 287 6.6743 0.00000 288 6.7325 0.00000 289 6.9076 0.00000 290 6.9903 0.00000 291 7.1367 0.00000 292 7.2113 0.00000 293 7.2802 0.00000 294 7.3017 0.00000 295 7.3266 0.00000 296 7.3315 0.00000 297 7.3853 0.00000 298 7.5193 0.00000 299 7.5521 0.00000 300 7.6018 0.00000 301 7.6367 0.00000 302 7.6397 0.00000 303 7.7154 0.00000 304 7.7499 0.00000 305 7.7782 0.00000 306 7.8169 0.00000 307 7.9012 0.00000 308 7.9259 0.00000 309 7.9373 0.00000 310 7.9575 0.00000 311 7.9672 0.00000 312 8.0231 0.00000 313 8.0657 0.00000 314 8.0732 0.00000 315 8.1118 0.00000 316 8.1422 0.00000 317 8.1626 0.00000 318 8.2299 0.00000 319 8.2378 0.00000 320 8.2646 0.00000 321 8.3340 0.00000 322 8.3811 0.00000 323 8.3837 0.00000 324 8.4366 0.00000 325 8.4500 0.00000 326 8.4904 0.00000 327 8.5080 0.00000 328 8.5228 0.00000 329 8.5560 0.00000 330 8.5702 0.00000 331 8.5992 0.00000 332 8.6477 0.00000 333 8.6683 0.00000 334 8.6928 0.00000 335 8.7325 0.00000 336 8.7714 0.00000 337 8.8127 0.00000 338 8.8610 0.00000 339 8.8859 0.00000 340 8.9302 0.00000 341 8.9579 0.00000 342 8.9911 0.00000 343 9.0047 0.00000 344 9.0405 0.00000 345 9.0469 0.00000 346 9.0558 0.00000 347 9.1308 0.00000 348 9.1621 0.00000 349 9.1947 0.00000 350 9.2014 0.00000 351 9.2431 0.00000 352 9.2639 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9565 2.00000 2 -27.9565 2.00000 3 -27.6938 2.00000 4 -27.6938 2.00000 5 -27.5402 2.00000 6 -27.5401 2.00000 7 -27.5343 2.00000 8 -27.5341 2.00000 9 -23.4113 2.00000 10 -23.4047 2.00000 11 -23.3478 2.00000 12 -23.3409 2.00000 13 -23.1614 2.00000 14 -23.1540 2.00000 15 -23.0968 2.00000 16 -23.0943 2.00000 17 -19.8613 2.00000 18 -19.8235 2.00000 19 -19.8049 2.00000 20 -19.7682 2.00000 21 -19.7449 2.00000 22 -19.7385 2.00000 23 -19.7370 2.00000 24 -19.7261 2.00000 25 -19.6579 2.00000 26 -19.6475 2.00000 27 -19.6304 2.00000 28 -19.6060 2.00000 29 -19.5423 2.00000 30 -19.5374 2.00000 31 -19.5324 2.00000 32 -19.5318 2.00000 33 -19.5082 2.00000 34 -19.5039 2.00000 35 -19.4668 2.00000 36 -19.4655 2.00000 37 -19.2425 2.00000 38 -19.2173 2.00000 39 -19.1808 2.00000 40 -19.1772 2.00000 41 -19.1625 2.00000 42 -19.1619 2.00000 43 -19.1607 2.00000 44 -19.1407 2.00000 45 -19.1334 2.00000 46 -19.1319 2.00000 47 -19.0563 2.00000 48 -19.0521 2.00000 49 -19.0418 2.00000 50 -19.0179 2.00000 51 -19.0141 2.00000 52 -18.9718 2.00000 53 -18.9674 2.00000 54 -18.9565 2.00000 55 -18.9310 2.00000 56 -18.9104 2.00000 57 -18.9083 2.00000 58 -18.9063 2.00000 59 -18.8278 2.00000 60 -18.8146 2.00000 61 -18.7731 2.00000 62 -18.7566 2.00000 63 -13.4069 2.00000 64 -13.4053 2.00000 65 -12.8282 2.00000 66 -12.8222 2.00000 67 -12.7746 2.00000 68 -12.7721 2.00000 69 -12.6798 2.00000 70 -12.6762 2.00000 71 -11.4764 2.00000 72 -11.4754 2.00000 73 -11.4614 2.00000 74 -11.4610 2.00000 75 -11.4281 2.00000 76 -11.4278 2.00000 77 -11.2294 2.00000 78 -11.2280 2.00000 79 -11.2002 2.00000 80 -11.1977 2.00000 81 -11.1856 2.00000 82 -11.1846 2.00000 83 -11.1234 2.00000 84 -11.1121 2.00000 85 -11.0939 2.00000 86 -11.0880 2.00000 87 -11.0602 2.00000 88 -11.0568 2.00000 89 -11.0407 2.00000 90 -11.0339 2.00000 91 -11.0338 2.00000 92 -11.0313 2.00000 93 -11.0191 2.00000 94 -11.0184 2.00000 95 -9.4306 2.00000 96 -9.2516 2.00000 97 -9.2201 2.00000 98 -9.0742 2.00000 99 -9.0669 2.00000 100 -8.8846 2.00000 101 -8.8766 2.00000 102 -8.6425 2.00000 103 -7.9201 2.00000 104 -7.7840 2.00000 105 -7.7545 2.00000 106 -7.6785 2.00000 107 -7.6355 2.00000 108 -7.6166 2.00000 109 -7.6163 2.00000 110 -7.5904 2.00000 111 -7.5683 2.00000 112 -7.4614 2.00000 113 -7.4338 2.00000 114 -7.4259 2.00000 115 -7.4116 2.00000 116 -7.3798 2.00000 117 -7.3661 2.00000 118 -7.3473 2.00000 119 -7.2875 2.00000 120 -7.2832 2.00000 121 -7.2411 2.00000 122 -7.2335 2.00000 123 -7.1623 2.00000 124 -7.0524 2.00000 125 -6.9944 2.00000 126 -6.9628 2.00000 127 -6.9353 2.00000 128 -6.8681 2.00000 129 -6.7933 2.00000 130 -6.7486 2.00000 131 -6.6267 2.00000 132 -6.6225 2.00000 133 -6.5898 2.00000 134 -6.5556 2.00000 135 -6.5206 2.00000 136 -6.4710 2.00000 137 -6.4198 2.00000 138 -6.3840 2.00000 139 -6.3092 2.00000 140 -6.2274 2.00000 141 -6.2125 2.00000 142 -6.2065 2.00000 143 -6.0811 2.00000 144 -6.0639 2.00000 145 -5.9791 2.00000 146 -5.9432 2.00000 147 -5.7415 2.00000 148 -5.7408 2.00000 149 -5.3380 2.00000 150 -5.2469 2.00000 151 -5.2109 2.00000 152 -5.1309 2.00000 153 -4.9214 2.00000 154 -4.9193 2.00000 155 -4.8238 2.00000 156 -4.8129 2.00000 157 -4.7513 2.00000 158 -4.6632 2.00000 159 -4.5967 2.00000 160 -4.5197 2.00000 161 -4.4715 2.00000 162 -4.4193 2.00000 163 -4.3992 2.00000 164 -4.3522 2.00000 165 -4.3348 2.00000 166 -4.3166 2.00000 167 -4.1566 2.00000 168 -4.1167 2.00000 169 -3.7948 2.00000 170 -3.7330 2.00000 171 -3.7274 2.00000 172 -3.6487 2.00000 173 -3.6017 2.00000 174 -3.5958 2.00000 175 -3.5032 2.00000 176 -3.4930 2.00000 177 -3.4914 2.00000 178 -3.4127 2.00000 179 -3.3828 2.00000 180 -3.3725 2.00000 181 -3.2959 2.00000 182 -3.2554 2.00000 183 -3.2348 2.00000 184 -3.2171 2.00000 185 -3.1912 2.00000 186 -3.1461 2.00000 187 -3.1282 2.00000 188 -3.1252 2.00000 189 -3.0970 2.00000 190 -3.0874 2.00000 191 -3.0346 2.00000 192 -2.9946 2.00000 193 -2.9630 2.00000 194 -2.9313 2.00000 195 -2.8847 2.00000 196 -2.8753 2.00000 197 -2.8729 2.00000 198 -2.8351 2.00000 199 -2.7749 2.00000 200 -2.7601 2.00000 201 -2.6940 2.00000 202 -2.6463 2.00000 203 -2.6027 2.00000 204 -2.5724 2.00000 205 -2.5645 2.00000 206 -2.5620 2.00000 207 -2.5505 2.00000 208 -2.4795 2.00000 209 -2.4395 2.00000 210 -2.3886 2.00000 211 -2.3101 2.00000 212 -2.2650 2.00000 213 -2.1996 2.00000 214 -2.1939 2.00000 215 -2.1571 2.00000 216 -2.1560 2.00000 217 -2.1463 2.00000 218 -2.0904 2.00000 219 -2.0000 2.00000 220 -1.9934 2.00000 221 -1.9768 2.00000 222 -1.9521 2.00000 223 -1.8888 2.00000 224 -1.7718 2.00000 225 -1.7629 2.00000 226 -1.7605 2.00000 227 -1.7574 2.00000 228 -1.6991 2.00000 229 -1.5793 2.00000 230 -1.5640 2.00000 231 -1.5202 2.00000 232 -1.5105 2.00000 233 -1.4973 2.00000 234 -1.4462 2.00000 235 -1.3768 2.00000 236 -1.3513 2.00000 237 -1.2749 2.00000 238 -1.2428 2.00000 239 -1.2403 2.00000 240 -1.2215 2.00000 241 -1.1887 2.00000 242 -1.1676 2.00000 243 -1.1327 2.00000 244 -1.1211 2.00000 245 -1.0989 2.00000 246 -1.0958 2.00000 247 -1.0342 2.00000 248 -1.0339 2.00000 249 -1.0251 2.00000 250 -1.0190 2.00000 251 -0.9950 2.00000 252 -0.9875 2.00000 253 -0.9796 2.00000 254 -0.9372 2.00000 255 -0.9160 2.00000 256 -0.9061 2.00000 257 -0.8944 2.00000 258 -0.8851 2.00000 259 -0.8837 2.00000 260 -0.8530 2.00000 261 -0.8529 2.00000 262 -0.8370 2.00000 263 -0.8004 2.00000 264 -0.7961 2.00000 265 -0.7955 2.00000 266 -0.7434 2.00000 267 -0.7390 2.00000 268 -0.7281 2.00000 269 -0.7079 2.00000 270 -0.7050 2.00000 271 -0.6808 2.00000 272 -0.6467 2.00000 273 -0.6435 2.00000 274 -0.6017 2.00000 275 -0.5822 2.00000 276 -0.5621 2.00000 277 -0.5531 2.00000 278 -0.5067 2.00000 279 -0.3243 2.00000 280 -0.3141 2.00000 281 5.2380 0.00000 282 5.4091 0.00000 283 5.4350 0.00000 284 6.0211 0.00000 285 6.6153 0.00000 286 6.6508 0.00000 287 6.8627 0.00000 288 6.9201 0.00000 289 7.0247 0.00000 290 7.0627 0.00000 291 7.1295 0.00000 292 7.1594 0.00000 293 7.3164 0.00000 294 7.3192 0.00000 295 7.3576 0.00000 296 7.3845 0.00000 297 7.3861 0.00000 298 7.4397 0.00000 299 7.4429 0.00000 300 7.5376 0.00000 301 7.6216 0.00000 302 7.7058 0.00000 303 7.7436 0.00000 304 7.8186 0.00000 305 7.8253 0.00000 306 7.8406 0.00000 307 7.8920 0.00000 308 7.8931 0.00000 309 7.8943 0.00000 310 7.9892 0.00000 311 8.0089 0.00000 312 8.0283 0.00000 313 8.0609 0.00000 314 8.0655 0.00000 315 8.0967 0.00000 316 8.1109 0.00000 317 8.1572 0.00000 318 8.1586 0.00000 319 8.1612 0.00000 320 8.2602 0.00000 321 8.2804 0.00000 322 8.3302 0.00000 323 8.3948 0.00000 324 8.4366 0.00000 325 8.4437 0.00000 326 8.5125 0.00000 327 8.5269 0.00000 328 8.5337 0.00000 329 8.5508 0.00000 330 8.6090 0.00000 331 8.6765 0.00000 332 8.6848 0.00000 333 8.7191 0.00000 334 8.7431 0.00000 335 8.7450 0.00000 336 8.7683 0.00000 337 8.7829 0.00000 338 8.8011 0.00000 339 8.8098 0.00000 340 8.8429 0.00000 341 8.9127 0.00000 342 8.9495 0.00000 343 8.9501 0.00000 344 9.0188 0.00000 345 9.0241 0.00000 346 9.0724 0.00000 347 9.0885 0.00000 348 9.1370 0.00000 349 9.1761 0.00000 350 9.1782 0.00000 351 9.2292 0.00000 352 9.2459 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9565 2.00000 2 -27.9565 2.00000 3 -27.6938 2.00000 4 -27.6938 2.00000 5 -27.5401 2.00000 6 -27.5400 2.00000 7 -27.5343 2.00000 8 -27.5342 2.00000 9 -23.4124 2.00000 10 -23.4027 2.00000 11 -23.3458 2.00000 12 -23.3424 2.00000 13 -23.1608 2.00000 14 -23.1554 2.00000 15 -23.0980 2.00000 16 -23.0934 2.00000 17 -19.8720 2.00000 18 -19.8254 2.00000 19 -19.8153 2.00000 20 -19.7561 2.00000 21 -19.7469 2.00000 22 -19.7399 2.00000 23 -19.7225 2.00000 24 -19.7224 2.00000 25 -19.6592 2.00000 26 -19.6464 2.00000 27 -19.6158 2.00000 28 -19.6136 2.00000 29 -19.5637 2.00000 30 -19.5522 2.00000 31 -19.5259 2.00000 32 -19.5124 2.00000 33 -19.5084 2.00000 34 -19.4953 2.00000 35 -19.4702 2.00000 36 -19.4654 2.00000 37 -19.2414 2.00000 38 -19.2139 2.00000 39 -19.1713 2.00000 40 -19.1691 2.00000 41 -19.1683 2.00000 42 -19.1619 2.00000 43 -19.1558 2.00000 44 -19.1380 2.00000 45 -19.1348 2.00000 46 -19.1271 2.00000 47 -19.0689 2.00000 48 -19.0646 2.00000 49 -19.0444 2.00000 50 -19.0107 2.00000 51 -19.0060 2.00000 52 -18.9726 2.00000 53 -18.9703 2.00000 54 -18.9620 2.00000 55 -18.9309 2.00000 56 -18.9122 2.00000 57 -18.9118 2.00000 58 -18.9101 2.00000 59 -18.8274 2.00000 60 -18.8126 2.00000 61 -18.7723 2.00000 62 -18.7570 2.00000 63 -13.4088 2.00000 64 -13.4082 2.00000 65 -12.8297 2.00000 66 -12.8242 2.00000 67 -12.7663 2.00000 68 -12.7653 2.00000 69 -12.6802 2.00000 70 -12.6753 2.00000 71 -11.4769 2.00000 72 -11.4762 2.00000 73 -11.4625 2.00000 74 -11.4605 2.00000 75 -11.4326 2.00000 76 -11.4320 2.00000 77 -11.2282 2.00000 78 -11.2268 2.00000 79 -11.2014 2.00000 80 -11.1971 2.00000 81 -11.1851 2.00000 82 -11.1842 2.00000 83 -11.1245 2.00000 84 -11.1133 2.00000 85 -11.0942 2.00000 86 -11.0867 2.00000 87 -11.0600 2.00000 88 -11.0565 2.00000 89 -11.0393 2.00000 90 -11.0345 2.00000 91 -11.0340 2.00000 92 -11.0322 2.00000 93 -11.0194 2.00000 94 -11.0174 2.00000 95 -9.3748 2.00000 96 -9.1843 2.00000 97 -9.1754 2.00000 98 -9.1382 2.00000 99 -8.9874 2.00000 100 -8.9393 2.00000 101 -8.9275 2.00000 102 -8.7697 2.00000 103 -7.8875 2.00000 104 -7.8314 2.00000 105 -7.8078 2.00000 106 -7.6682 2.00000 107 -7.6628 2.00000 108 -7.6448 2.00000 109 -7.5833 2.00000 110 -7.5577 2.00000 111 -7.5329 2.00000 112 -7.4996 2.00000 113 -7.4494 2.00000 114 -7.4371 2.00000 115 -7.4329 2.00000 116 -7.4042 2.00000 117 -7.3406 2.00000 118 -7.3363 2.00000 119 -7.2920 2.00000 120 -7.2913 2.00000 121 -7.2425 2.00000 122 -7.1605 2.00000 123 -7.1344 2.00000 124 -7.0988 2.00000 125 -7.0119 2.00000 126 -6.9004 2.00000 127 -6.8789 2.00000 128 -6.8789 2.00000 129 -6.7311 2.00000 130 -6.7118 2.00000 131 -6.7093 2.00000 132 -6.6399 2.00000 133 -6.5735 2.00000 134 -6.5457 2.00000 135 -6.5263 2.00000 136 -6.4603 2.00000 137 -6.3497 2.00000 138 -6.3334 2.00000 139 -6.3134 2.00000 140 -6.2665 2.00000 141 -6.2602 2.00000 142 -6.1493 2.00000 143 -6.1449 2.00000 144 -6.1214 2.00000 145 -5.9698 2.00000 146 -5.9525 2.00000 147 -5.7508 2.00000 148 -5.7187 2.00000 149 -5.3365 2.00000 150 -5.2542 2.00000 151 -5.1489 2.00000 152 -5.1219 2.00000 153 -4.9576 2.00000 154 -4.9031 2.00000 155 -4.8295 2.00000 156 -4.8201 2.00000 157 -4.7890 2.00000 158 -4.6428 2.00000 159 -4.5633 2.00000 160 -4.5205 2.00000 161 -4.4886 2.00000 162 -4.4581 2.00000 163 -4.4222 2.00000 164 -4.3449 2.00000 165 -4.3017 2.00000 166 -4.2672 2.00000 167 -4.2327 2.00000 168 -4.2100 2.00000 169 -3.7834 2.00000 170 -3.7556 2.00000 171 -3.7442 2.00000 172 -3.5966 2.00000 173 -3.5805 2.00000 174 -3.5441 2.00000 175 -3.4409 2.00000 176 -3.4082 2.00000 177 -3.4003 2.00000 178 -3.3469 2.00000 179 -3.3378 2.00000 180 -3.3213 2.00000 181 -3.3164 2.00000 182 -3.2335 2.00000 183 -3.2103 2.00000 184 -3.2103 2.00000 185 -3.1661 2.00000 186 -3.1620 2.00000 187 -3.1556 2.00000 188 -3.1241 2.00000 189 -3.1069 2.00000 190 -3.0771 2.00000 191 -3.0664 2.00000 192 -3.0651 2.00000 193 -2.9925 2.00000 194 -2.9731 2.00000 195 -2.9337 2.00000 196 -2.9140 2.00000 197 -2.8839 2.00000 198 -2.8505 2.00000 199 -2.8042 2.00000 200 -2.7862 2.00000 201 -2.7122 2.00000 202 -2.6360 2.00000 203 -2.6271 2.00000 204 -2.6190 2.00000 205 -2.6146 2.00000 206 -2.6099 2.00000 207 -2.5564 2.00000 208 -2.5260 2.00000 209 -2.4177 2.00000 210 -2.4027 2.00000 211 -2.2812 2.00000 212 -2.2363 2.00000 213 -2.2220 2.00000 214 -2.1847 2.00000 215 -2.1702 2.00000 216 -2.1508 2.00000 217 -2.1303 2.00000 218 -2.0266 2.00000 219 -2.0093 2.00000 220 -1.9510 2.00000 221 -1.9303 2.00000 222 -1.9080 2.00000 223 -1.8595 2.00000 224 -1.7905 2.00000 225 -1.7463 2.00000 226 -1.7444 2.00000 227 -1.7340 2.00000 228 -1.7234 2.00000 229 -1.5610 2.00000 230 -1.5562 2.00000 231 -1.5226 2.00000 232 -1.5155 2.00000 233 -1.5014 2.00000 234 -1.4659 2.00000 235 -1.3896 2.00000 236 -1.3733 2.00000 237 -1.2742 2.00000 238 -1.2742 2.00000 239 -1.2421 2.00000 240 -1.1840 2.00000 241 -1.1700 2.00000 242 -1.1373 2.00000 243 -1.1246 2.00000 244 -1.1209 2.00000 245 -1.1189 2.00000 246 -1.0764 2.00000 247 -1.0589 2.00000 248 -1.0471 2.00000 249 -1.0402 2.00000 250 -1.0202 2.00000 251 -0.9783 2.00000 252 -0.9752 2.00000 253 -0.9313 2.00000 254 -0.9313 2.00000 255 -0.9232 2.00000 256 -0.9083 2.00000 257 -0.9039 2.00000 258 -0.8955 2.00000 259 -0.8864 2.00000 260 -0.8740 2.00000 261 -0.8479 2.00000 262 -0.8471 2.00000 263 -0.8224 2.00000 264 -0.8198 2.00000 265 -0.8149 2.00000 266 -0.7698 2.00000 267 -0.7544 2.00000 268 -0.7345 2.00000 269 -0.7198 2.00000 270 -0.7045 2.00000 271 -0.6850 2.00000 272 -0.6500 2.00000 273 -0.6322 2.00000 274 -0.6259 2.00000 275 -0.5853 2.00000 276 -0.5633 2.00000 277 -0.5629 2.00000 278 -0.5410 2.00000 279 -0.3233 2.00000 280 -0.3011 2.00000 281 5.2806 0.00000 282 5.4483 0.00000 283 6.2433 0.00000 284 6.2620 0.00000 285 6.3523 0.00000 286 6.4615 0.00000 287 6.6701 0.00000 288 6.8124 0.00000 289 6.8201 0.00000 290 6.8702 0.00000 291 7.0153 0.00000 292 7.0797 0.00000 293 7.1018 0.00000 294 7.1681 0.00000 295 7.2762 0.00000 296 7.2796 0.00000 297 7.3048 0.00000 298 7.3729 0.00000 299 7.3806 0.00000 300 7.6125 0.00000 301 7.6152 0.00000 302 7.6261 0.00000 303 7.7438 0.00000 304 7.7481 0.00000 305 7.7692 0.00000 306 7.8349 0.00000 307 7.8902 0.00000 308 7.9518 0.00000 309 7.9879 0.00000 310 8.0416 0.00000 311 8.0522 0.00000 312 8.0576 0.00000 313 8.0962 0.00000 314 8.1078 0.00000 315 8.1115 0.00000 316 8.2156 0.00000 317 8.2375 0.00000 318 8.2706 0.00000 319 8.2758 0.00000 320 8.2926 0.00000 321 8.3766 0.00000 322 8.4133 0.00000 323 8.4311 0.00000 324 8.4527 0.00000 325 8.4705 0.00000 326 8.4904 0.00000 327 8.5190 0.00000 328 8.5876 0.00000 329 8.5936 0.00000 330 8.6181 0.00000 331 8.6450 0.00000 332 8.7575 0.00000 333 8.7670 0.00000 334 8.7976 0.00000 335 8.8080 0.00000 336 8.8202 0.00000 337 8.8623 0.00000 338 8.8917 0.00000 339 8.8924 0.00000 340 8.9139 0.00000 341 8.9198 0.00000 342 8.9558 0.00000 343 8.9821 0.00000 344 9.0007 0.00000 345 9.0811 0.00000 346 9.1082 0.00000 347 9.1171 0.00000 348 9.1269 0.00000 349 9.1285 0.00000 350 9.1535 0.00000 351 9.2386 0.00000 352 9.2470 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9565 2.00000 2 -27.9565 2.00000 3 -27.6938 2.00000 4 -27.6938 2.00000 5 -27.5401 2.00000 6 -27.5401 2.00000 7 -27.5342 2.00000 8 -27.5342 2.00000 9 -23.4117 2.00000 10 -23.4035 2.00000 11 -23.3467 2.00000 12 -23.3415 2.00000 13 -23.1614 2.00000 14 -23.1549 2.00000 15 -23.0975 2.00000 16 -23.0940 2.00000 17 -19.8713 2.00000 18 -19.8269 2.00000 19 -19.8155 2.00000 20 -19.7555 2.00000 21 -19.7430 2.00000 22 -19.7385 2.00000 23 -19.7270 2.00000 24 -19.7245 2.00000 25 -19.6530 2.00000 26 -19.6503 2.00000 27 -19.6173 2.00000 28 -19.6159 2.00000 29 -19.5582 2.00000 30 -19.5560 2.00000 31 -19.5264 2.00000 32 -19.5125 2.00000 33 -19.5059 2.00000 34 -19.4993 2.00000 35 -19.4680 2.00000 36 -19.4660 2.00000 37 -19.2386 2.00000 38 -19.2155 2.00000 39 -19.1740 2.00000 40 -19.1721 2.00000 41 -19.1664 2.00000 42 -19.1620 2.00000 43 -19.1577 2.00000 44 -19.1374 2.00000 45 -19.1352 2.00000 46 -19.1272 2.00000 47 -19.0645 2.00000 48 -19.0511 2.00000 49 -19.0483 2.00000 50 -19.0296 2.00000 51 -18.9971 2.00000 52 -18.9731 2.00000 53 -18.9700 2.00000 54 -18.9623 2.00000 55 -18.9314 2.00000 56 -18.9126 2.00000 57 -18.9119 2.00000 58 -18.9092 2.00000 59 -18.8271 2.00000 60 -18.8131 2.00000 61 -18.7725 2.00000 62 -18.7570 2.00000 63 -13.4086 2.00000 64 -13.4083 2.00000 65 -12.8272 2.00000 66 -12.8270 2.00000 67 -12.7661 2.00000 68 -12.7654 2.00000 69 -12.6777 2.00000 70 -12.6776 2.00000 71 -11.4769 2.00000 72 -11.4765 2.00000 73 -11.4619 2.00000 74 -11.4611 2.00000 75 -11.4324 2.00000 76 -11.4321 2.00000 77 -11.2276 2.00000 78 -11.2275 2.00000 79 -11.2001 2.00000 80 -11.1995 2.00000 81 -11.1848 2.00000 82 -11.1841 2.00000 83 -11.1195 2.00000 84 -11.1193 2.00000 85 -11.0899 2.00000 86 -11.0899 2.00000 87 -11.0582 2.00000 88 -11.0582 2.00000 89 -11.0376 2.00000 90 -11.0374 2.00000 91 -11.0327 2.00000 92 -11.0326 2.00000 93 -11.0184 2.00000 94 -11.0183 2.00000 95 -9.3755 2.00000 96 -9.1835 2.00000 97 -9.1724 2.00000 98 -9.1319 2.00000 99 -8.9910 2.00000 100 -8.9472 2.00000 101 -8.9287 2.00000 102 -8.7662 2.00000 103 -7.8872 2.00000 104 -7.8343 2.00000 105 -7.8044 2.00000 106 -7.6702 2.00000 107 -7.6684 2.00000 108 -7.6087 2.00000 109 -7.5927 2.00000 110 -7.5719 2.00000 111 -7.5583 2.00000 112 -7.5266 2.00000 113 -7.4438 2.00000 114 -7.4255 2.00000 115 -7.4008 2.00000 116 -7.3731 2.00000 117 -7.3629 2.00000 118 -7.3408 2.00000 119 -7.2884 2.00000 120 -7.2852 2.00000 121 -7.2369 2.00000 122 -7.1725 2.00000 123 -7.1388 2.00000 124 -7.1012 2.00000 125 -7.0177 2.00000 126 -6.8950 2.00000 127 -6.8830 2.00000 128 -6.8690 2.00000 129 -6.7407 2.00000 130 -6.7133 2.00000 131 -6.7065 2.00000 132 -6.6576 2.00000 133 -6.5615 2.00000 134 -6.5553 2.00000 135 -6.5201 2.00000 136 -6.4799 2.00000 137 -6.3366 2.00000 138 -6.3214 2.00000 139 -6.2852 2.00000 140 -6.2852 2.00000 141 -6.2571 2.00000 142 -6.1505 2.00000 143 -6.1449 2.00000 144 -6.1334 2.00000 145 -5.9643 2.00000 146 -5.9570 2.00000 147 -5.7407 2.00000 148 -5.7289 2.00000 149 -5.3103 2.00000 150 -5.2663 2.00000 151 -5.1480 2.00000 152 -5.1456 2.00000 153 -4.9273 2.00000 154 -4.9138 2.00000 155 -4.8636 2.00000 156 -4.8173 2.00000 157 -4.7242 2.00000 158 -4.7054 2.00000 159 -4.5250 2.00000 160 -4.5005 2.00000 161 -4.4963 2.00000 162 -4.4728 2.00000 163 -4.4047 2.00000 164 -4.3917 2.00000 165 -4.3012 2.00000 166 -4.2736 2.00000 167 -4.2333 2.00000 168 -4.2079 2.00000 169 -3.7975 2.00000 170 -3.7561 2.00000 171 -3.7264 2.00000 172 -3.5809 2.00000 173 -3.5712 2.00000 174 -3.5658 2.00000 175 -3.4536 2.00000 176 -3.3976 2.00000 177 -3.3807 2.00000 178 -3.3521 2.00000 179 -3.3369 2.00000 180 -3.3335 2.00000 181 -3.3182 2.00000 182 -3.2242 2.00000 183 -3.2220 2.00000 184 -3.2017 2.00000 185 -3.1776 2.00000 186 -3.1678 2.00000 187 -3.1580 2.00000 188 -3.1119 2.00000 189 -3.0988 2.00000 190 -3.0819 2.00000 191 -3.0713 2.00000 192 -3.0395 2.00000 193 -3.0095 2.00000 194 -2.9512 2.00000 195 -2.9174 2.00000 196 -2.9105 2.00000 197 -2.8921 2.00000 198 -2.8302 2.00000 199 -2.7991 2.00000 200 -2.7867 2.00000 201 -2.7132 2.00000 202 -2.7085 2.00000 203 -2.6352 2.00000 204 -2.6221 2.00000 205 -2.6013 2.00000 206 -2.5752 2.00000 207 -2.5605 2.00000 208 -2.5539 2.00000 209 -2.4088 2.00000 210 -2.3787 2.00000 211 -2.2654 2.00000 212 -2.2556 2.00000 213 -2.1958 2.00000 214 -2.1880 2.00000 215 -2.1842 2.00000 216 -2.1478 2.00000 217 -2.1428 2.00000 218 -2.0335 2.00000 219 -2.0188 2.00000 220 -1.9521 2.00000 221 -1.9383 2.00000 222 -1.8878 2.00000 223 -1.8667 2.00000 224 -1.7891 2.00000 225 -1.7529 2.00000 226 -1.7456 2.00000 227 -1.7413 2.00000 228 -1.7351 2.00000 229 -1.5593 2.00000 230 -1.5525 2.00000 231 -1.5278 2.00000 232 -1.5122 2.00000 233 -1.4708 2.00000 234 -1.4703 2.00000 235 -1.3947 2.00000 236 -1.3685 2.00000 237 -1.2872 2.00000 238 -1.2713 2.00000 239 -1.2372 2.00000 240 -1.1894 2.00000 241 -1.1654 2.00000 242 -1.1375 2.00000 243 -1.1288 2.00000 244 -1.1243 2.00000 245 -1.1072 2.00000 246 -1.0952 2.00000 247 -1.0724 2.00000 248 -1.0291 2.00000 249 -1.0226 2.00000 250 -1.0124 2.00000 251 -0.9865 2.00000 252 -0.9807 2.00000 253 -0.9552 2.00000 254 -0.9513 2.00000 255 -0.9382 2.00000 256 -0.9125 2.00000 257 -0.8843 2.00000 258 -0.8776 2.00000 259 -0.8648 2.00000 260 -0.8619 2.00000 261 -0.8457 2.00000 262 -0.8346 2.00000 263 -0.8143 2.00000 264 -0.8126 2.00000 265 -0.7926 2.00000 266 -0.7824 2.00000 267 -0.7720 2.00000 268 -0.7633 2.00000 269 -0.7185 2.00000 270 -0.6973 2.00000 271 -0.6743 2.00000 272 -0.6728 2.00000 273 -0.6300 2.00000 274 -0.6290 2.00000 275 -0.6127 2.00000 276 -0.5678 2.00000 277 -0.5583 2.00000 278 -0.5059 2.00000 279 -0.3231 2.00000 280 -0.3162 2.00000 281 5.4487 0.00000 282 5.6793 0.00000 283 5.8313 0.00000 284 5.9003 0.00000 285 6.4177 0.00000 286 6.4959 0.00000 287 6.6289 0.00000 288 6.8017 0.00000 289 6.8018 0.00000 290 6.9154 0.00000 291 7.0743 0.00000 292 7.0975 0.00000 293 7.2158 0.00000 294 7.2529 0.00000 295 7.3010 0.00000 296 7.3386 0.00000 297 7.3768 0.00000 298 7.4666 0.00000 299 7.5275 0.00000 300 7.5507 0.00000 301 7.5917 0.00000 302 7.6140 0.00000 303 7.6379 0.00000 304 7.7734 0.00000 305 7.8131 0.00000 306 7.8667 0.00000 307 7.9218 0.00000 308 7.9253 0.00000 309 7.9483 0.00000 310 7.9672 0.00000 311 8.0496 0.00000 312 8.0749 0.00000 313 8.0765 0.00000 314 8.1073 0.00000 315 8.1564 0.00000 316 8.1856 0.00000 317 8.2188 0.00000 318 8.2374 0.00000 319 8.2550 0.00000 320 8.2565 0.00000 321 8.3821 0.00000 322 8.3899 0.00000 323 8.4112 0.00000 324 8.4462 0.00000 325 8.4847 0.00000 326 8.4979 0.00000 327 8.5208 0.00000 328 8.5568 0.00000 329 8.5805 0.00000 330 8.5851 0.00000 331 8.6459 0.00000 332 8.6603 0.00000 333 8.6922 0.00000 334 8.7399 0.00000 335 8.7678 0.00000 336 8.8156 0.00000 337 8.8257 0.00000 338 8.8389 0.00000 339 8.8912 0.00000 340 8.9147 0.00000 341 8.9389 0.00000 342 9.0156 0.00000 343 9.0792 0.00000 344 9.0846 0.00000 345 9.0978 0.00000 346 9.1086 0.00000 347 9.1496 0.00000 348 9.1851 0.00000 349 9.1854 0.00000 350 9.1990 0.00000 351 9.2218 0.00000 352 9.2702 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9565 2.00000 2 -27.9565 2.00000 3 -27.6938 2.00000 4 -27.6938 2.00000 5 -27.5401 2.00000 6 -27.5401 2.00000 7 -27.5343 2.00000 8 -27.5342 2.00000 9 -23.4109 2.00000 10 -23.4043 2.00000 11 -23.3476 2.00000 12 -23.3407 2.00000 13 -23.1619 2.00000 14 -23.1544 2.00000 15 -23.0970 2.00000 16 -23.0945 2.00000 17 -19.8712 2.00000 18 -19.8268 2.00000 19 -19.8165 2.00000 20 -19.7457 2.00000 21 -19.7397 2.00000 22 -19.7392 2.00000 23 -19.7353 2.00000 24 -19.7294 2.00000 25 -19.6529 2.00000 26 -19.6509 2.00000 27 -19.6160 2.00000 28 -19.6135 2.00000 29 -19.5614 2.00000 30 -19.5548 2.00000 31 -19.5271 2.00000 32 -19.5066 2.00000 33 -19.5065 2.00000 34 -19.5051 2.00000 35 -19.4688 2.00000 36 -19.4640 2.00000 37 -19.2357 2.00000 38 -19.2162 2.00000 39 -19.1777 2.00000 40 -19.1774 2.00000 41 -19.1617 2.00000 42 -19.1611 2.00000 43 -19.1610 2.00000 44 -19.1372 2.00000 45 -19.1357 2.00000 46 -19.1274 2.00000 47 -19.0545 2.00000 48 -19.0509 2.00000 49 -19.0503 2.00000 50 -19.0222 2.00000 51 -19.0085 2.00000 52 -18.9731 2.00000 53 -18.9692 2.00000 54 -18.9632 2.00000 55 -18.9321 2.00000 56 -18.9135 2.00000 57 -18.9112 2.00000 58 -18.9081 2.00000 59 -18.8266 2.00000 60 -18.8135 2.00000 61 -18.7728 2.00000 62 -18.7568 2.00000 63 -13.4090 2.00000 64 -13.4080 2.00000 65 -12.8294 2.00000 66 -12.8246 2.00000 67 -12.7670 2.00000 68 -12.7643 2.00000 69 -12.6801 2.00000 70 -12.6751 2.00000 71 -11.4768 2.00000 72 -11.4767 2.00000 73 -11.4633 2.00000 74 -11.4598 2.00000 75 -11.4324 2.00000 76 -11.4322 2.00000 77 -11.2282 2.00000 78 -11.2268 2.00000 79 -11.2010 2.00000 80 -11.1981 2.00000 81 -11.1851 2.00000 82 -11.1846 2.00000 83 -11.1249 2.00000 84 -11.1127 2.00000 85 -11.0937 2.00000 86 -11.0878 2.00000 87 -11.0605 2.00000 88 -11.0560 2.00000 89 -11.0395 2.00000 90 -11.0342 2.00000 91 -11.0338 2.00000 92 -11.0327 2.00000 93 -11.0194 2.00000 94 -11.0173 2.00000 95 -9.3760 2.00000 96 -9.1808 2.00000 97 -9.1705 2.00000 98 -9.1246 2.00000 99 -9.0006 2.00000 100 -8.9461 2.00000 101 -8.9349 2.00000 102 -8.7625 2.00000 103 -7.8884 2.00000 104 -7.8354 2.00000 105 -7.8023 2.00000 106 -7.6801 2.00000 107 -7.6529 2.00000 108 -7.6053 2.00000 109 -7.6010 2.00000 110 -7.5909 2.00000 111 -7.5575 2.00000 112 -7.4982 2.00000 113 -7.4435 2.00000 114 -7.4422 2.00000 115 -7.4076 2.00000 116 -7.3948 2.00000 117 -7.3314 2.00000 118 -7.3102 2.00000 119 -7.2902 2.00000 120 -7.2836 2.00000 121 -7.2453 2.00000 122 -7.1937 2.00000 123 -7.1352 2.00000 124 -7.1125 2.00000 125 -7.0089 2.00000 126 -6.8895 2.00000 127 -6.8655 2.00000 128 -6.8653 2.00000 129 -6.7519 2.00000 130 -6.7402 2.00000 131 -6.7018 2.00000 132 -6.6201 2.00000 133 -6.6037 2.00000 134 -6.5898 2.00000 135 -6.5065 2.00000 136 -6.4611 2.00000 137 -6.3201 2.00000 138 -6.2992 2.00000 139 -6.2945 2.00000 140 -6.2907 2.00000 141 -6.2572 2.00000 142 -6.1685 2.00000 143 -6.1496 2.00000 144 -6.1194 2.00000 145 -5.9783 2.00000 146 -5.9402 2.00000 147 -5.7406 2.00000 148 -5.7340 2.00000 149 -5.3187 2.00000 150 -5.2112 2.00000 151 -5.1898 2.00000 152 -5.1418 2.00000 153 -4.9311 2.00000 154 -4.9147 2.00000 155 -4.8786 2.00000 156 -4.8022 2.00000 157 -4.7748 2.00000 158 -4.6407 2.00000 159 -4.5319 2.00000 160 -4.4910 2.00000 161 -4.4877 2.00000 162 -4.4830 2.00000 163 -4.4358 2.00000 164 -4.3898 2.00000 165 -4.2969 2.00000 166 -4.2809 2.00000 167 -4.2269 2.00000 168 -4.2172 2.00000 169 -3.7892 2.00000 170 -3.7549 2.00000 171 -3.7443 2.00000 172 -3.5998 2.00000 173 -3.5653 2.00000 174 -3.5320 2.00000 175 -3.4434 2.00000 176 -3.3735 2.00000 177 -3.3727 2.00000 178 -3.3655 2.00000 179 -3.3573 2.00000 180 -3.3247 2.00000 181 -3.2968 2.00000 182 -3.2611 2.00000 183 -3.2423 2.00000 184 -3.1842 2.00000 185 -3.1615 2.00000 186 -3.1611 2.00000 187 -3.1496 2.00000 188 -3.1320 2.00000 189 -3.0896 2.00000 190 -3.0776 2.00000 191 -3.0587 2.00000 192 -3.0464 2.00000 193 -2.9926 2.00000 194 -2.9651 2.00000 195 -2.9362 2.00000 196 -2.9329 2.00000 197 -2.8988 2.00000 198 -2.8175 2.00000 199 -2.8070 2.00000 200 -2.7725 2.00000 201 -2.7096 2.00000 202 -2.6910 2.00000 203 -2.6355 2.00000 204 -2.6307 2.00000 205 -2.5973 2.00000 206 -2.5596 2.00000 207 -2.5573 2.00000 208 -2.5495 2.00000 209 -2.4467 2.00000 210 -2.3649 2.00000 211 -2.2726 2.00000 212 -2.2350 2.00000 213 -2.2091 2.00000 214 -2.1888 2.00000 215 -2.1599 2.00000 216 -2.1597 2.00000 217 -2.1499 2.00000 218 -2.0346 2.00000 219 -2.0225 2.00000 220 -1.9581 2.00000 221 -1.9348 2.00000 222 -1.8968 2.00000 223 -1.8688 2.00000 224 -1.7853 2.00000 225 -1.7738 2.00000 226 -1.7478 2.00000 227 -1.7444 2.00000 228 -1.7328 2.00000 229 -1.5525 2.00000 230 -1.5521 2.00000 231 -1.5317 2.00000 232 -1.5083 2.00000 233 -1.4699 2.00000 234 -1.4556 2.00000 235 -1.3846 2.00000 236 -1.3646 2.00000 237 -1.2759 2.00000 238 -1.2733 2.00000 239 -1.2276 2.00000 240 -1.2263 2.00000 241 -1.1763 2.00000 242 -1.1620 2.00000 243 -1.1376 2.00000 244 -1.1346 2.00000 245 -1.1142 2.00000 246 -1.1101 2.00000 247 -1.0302 2.00000 248 -1.0298 2.00000 249 -1.0247 2.00000 250 -1.0170 2.00000 251 -0.9911 2.00000 252 -0.9538 2.00000 253 -0.9299 2.00000 254 -0.9263 2.00000 255 -0.9198 2.00000 256 -0.9109 2.00000 257 -0.8919 2.00000 258 -0.8914 2.00000 259 -0.8904 2.00000 260 -0.8568 2.00000 261 -0.8545 2.00000 262 -0.8357 2.00000 263 -0.8170 2.00000 264 -0.8031 2.00000 265 -0.7917 2.00000 266 -0.7909 2.00000 267 -0.7645 2.00000 268 -0.7371 2.00000 269 -0.7316 2.00000 270 -0.7075 2.00000 271 -0.6756 2.00000 272 -0.6471 2.00000 273 -0.6431 2.00000 274 -0.6387 2.00000 275 -0.6226 2.00000 276 -0.5944 2.00000 277 -0.5472 2.00000 278 -0.5004 2.00000 279 -0.3196 2.00000 280 -0.3125 2.00000 281 5.5433 0.00000 282 5.6962 0.00000 283 5.9665 0.00000 284 6.0335 0.00000 285 6.0830 0.00000 286 6.2085 0.00000 287 6.4469 0.00000 288 6.6895 0.00000 289 6.9921 0.00000 290 7.0170 0.00000 291 7.1765 0.00000 292 7.1864 0.00000 293 7.2239 0.00000 294 7.3461 0.00000 295 7.3612 0.00000 296 7.3875 0.00000 297 7.3933 0.00000 298 7.4091 0.00000 299 7.4556 0.00000 300 7.5818 0.00000 301 7.5977 0.00000 302 7.6773 0.00000 303 7.7669 0.00000 304 7.7734 0.00000 305 7.8154 0.00000 306 7.8541 0.00000 307 7.8573 0.00000 308 7.9038 0.00000 309 7.9781 0.00000 310 8.0069 0.00000 311 8.0079 0.00000 312 8.0900 0.00000 313 8.1122 0.00000 314 8.1325 0.00000 315 8.1472 0.00000 316 8.1589 0.00000 317 8.1965 0.00000 318 8.2582 0.00000 319 8.2767 0.00000 320 8.2810 0.00000 321 8.3135 0.00000 322 8.3562 0.00000 323 8.3845 0.00000 324 8.4090 0.00000 325 8.4385 0.00000 326 8.4523 0.00000 327 8.4727 0.00000 328 8.5294 0.00000 329 8.5719 0.00000 330 8.5779 0.00000 331 8.6061 0.00000 332 8.6448 0.00000 333 8.7130 0.00000 334 8.7591 0.00000 335 8.7900 0.00000 336 8.8072 0.00000 337 8.8270 0.00000 338 8.8500 0.00000 339 8.8783 0.00000 340 8.9007 0.00000 341 8.9400 0.00000 342 8.9538 0.00000 343 8.9857 0.00000 344 9.0822 0.00000 345 9.0840 0.00000 346 9.1483 0.00000 347 9.1781 0.00000 348 9.2307 0.00000 349 9.2479 0.00000 350 9.2799 0.00000 351 9.3005 0.00000 352 9.3012 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.159 0.000 -0.001 -0.002 0.000 -0.001 -0.001 0.159 -2.165 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.717 0.000 -0.000 -16.472 0.000 -0.000 -0.001 -0.001 0.000 -16.720 0.002 0.000 -16.475 0.002 -0.002 -0.002 -0.000 0.002 -16.720 -0.000 0.002 -16.474 0.000 0.000 -16.472 0.000 -0.000 -16.223 0.000 -0.000 -0.001 -0.001 0.000 -16.475 0.002 0.000 -16.226 0.002 -0.001 -0.002 -0.000 0.002 -16.474 -0.000 0.002 -16.225 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.014 -0.030 0.000 0.014 0.030 0.000 0.000 0.001 -0.001 0.001 -0.006 0.226 0.000 0.076 0.029 0.000 -0.067 -0.012 0.000 0.000 0.001 0.000 -0.001 0.000 0.000 3.448 0.000 0.000 -1.416 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.014 0.076 0.000 3.272 0.033 0.000 -1.277 -0.018 0.000 0.000 0.032 -0.014 -0.005 -0.030 0.029 0.000 0.033 3.283 0.000 -0.018 -1.280 0.000 0.000 -0.022 -0.010 -0.006 0.000 0.000 -1.416 0.000 0.000 1.396 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.014 -0.067 0.000 -1.277 -0.018 0.000 1.292 0.004 0.000 0.000 -0.026 0.015 0.005 0.030 -0.012 0.000 -0.018 -1.280 0.000 0.004 1.287 0.000 0.000 0.017 0.009 0.008 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.032 -0.022 0.000 -0.026 0.017 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.010 0.000 0.015 0.009 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.005 -0.006 0.000 0.005 0.008 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3003609 Edisp (eV): -12.76619 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.39809 1163.39809 1163.39809 Ewald -5527.73608 -8384.19840 -7222.60117 -0.00000 0.00000 388.82584 Hartree 5751.23630 3849.33347 4361.55787 -0.00002 0.00002 253.67562 E(xc) -2509.66569 -2514.13050 -2510.49512 0.00014 0.00003 1.28975 Local -8522.65304 -3971.31345 -5426.06825 0.00186 -0.00001 -617.25181 n-local -688.03657 -697.00420 -687.06724 -0.01484 -0.00040 -2.01242 augment 157.47743 170.62507 155.51632 -0.00150 -0.00021 -0.64536 Kinetic 10188.60750 10398.33625 10178.81569 0.06342 0.00162 -24.21285 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.93079 -15.08909 -13.74132 -0.00000 0.00000 0.39565 ------------------------------------------------------------------------------------- Total -1.30285 -0.04276 -0.68514 0.00000 0.00000 0.06442 in kB -1.40639 -0.04616 -0.73960 0.00000 0.00000 0.06954 external pressure = -0.73 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.21 direct lattice vectors reciprocal lattice vectors 19.781035821 0.000000000 -0.104927760 0.050578071 -0.062793233 0.004637781 9.890517910 7.962641409 -0.052463880 0.000000000 0.125586467 0.000000000 -0.864469948 0.000000000 9.427616444 0.000562925 0.000000000 0.106122967 length of vectors 19.781314112 12.697588559 9.467167481 0.080762865 0.125586467 0.106124460 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.129E+03 0.105E-04 0.476E+02 0.128E+03 -.590E-11 -.481E+02 0.703E+00 0.000E+00 0.405E+00 0.400E-02 -.230E-05 0.263E-02 0.129E+03 -.105E-04 -.476E+02 -.128E+03 0.518E-11 0.481E+02 -.703E+00 0.000E+00 -.405E+00 -.400E-02 0.230E-05 -.263E-02 -.134E+03 0.279E-05 0.607E+02 0.134E+03 -.160E-10 -.607E+02 0.385E+00 0.000E+00 -.853E-01 -.617E-02 0.153E-05 0.136E-02 0.134E+03 -.279E-05 -.607E+02 -.134E+03 0.161E-10 0.607E+02 -.385E+00 0.000E+00 0.853E-01 0.617E-02 -.153E-05 -.136E-02 -.383E+02 -.761E+02 -.652E+02 0.378E+02 0.754E+02 0.657E+02 0.398E+00 0.608E+00 -.409E+00 -.153E-02 0.231E-02 -.480E-02 0.383E+02 -.761E+02 0.652E+02 -.378E+02 0.754E+02 -.657E+02 -.398E+00 0.608E+00 0.409E+00 0.153E-02 0.231E-02 0.480E-02 0.383E+02 0.761E+02 0.652E+02 -.378E+02 -.754E+02 -.657E+02 -.398E+00 -.608E+00 0.409E+00 0.153E-02 -.231E-02 0.480E-02 -.383E+02 0.761E+02 -.652E+02 0.378E+02 -.754E+02 0.657E+02 0.398E+00 -.608E+00 -.409E+00 -.153E-02 -.231E-02 -.480E-02 -.689E-12 0.294E-13 -.221E-11 0.434E-13 -.356E-13 -.113E-11 0.110E-28 0.000E+00 0.000E+00 -.117E-12 0.835E-12 -.368E-12 0.127E-13 0.880E-13 0.603E-14 -.434E-13 0.593E-13 0.732E-13 -.631E-29 0.000E+00 0.505E-28 -.762E-12 -.184E-12 -.225E-12 -.653E-13 -.145E-14 -.412E-13 -.198E-12 0.784E-13 -.567E-12 0.568E-28 0.000E+00 0.000E+00 0.831E-12 0.225E-12 -.504E-12 -.489E-12 -.418E-12 0.186E-11 0.933E-13 0.184E-12 -.801E-12 -.505E-28 0.000E+00 0.101E-27 -.460E-12 0.191E-12 -.258E-12 -.133E+01 0.594E+00 0.127E+01 0.125E+01 -.487E+00 -.147E+01 0.806E-01 -.854E-01 0.249E+00 -.446E-03 -.206E-02 0.794E-03 0.133E+01 0.594E+00 -.127E+01 -.125E+01 -.487E+00 0.147E+01 -.806E-01 -.854E-01 -.249E+00 0.447E-03 -.206E-02 -.794E-03 0.133E+01 -.594E+00 -.127E+01 -.125E+01 0.487E+00 0.147E+01 -.806E-01 0.854E-01 -.249E+00 0.446E-03 0.206E-02 -.794E-03 -.133E+01 -.594E+00 0.127E+01 0.125E+01 0.487E+00 -.147E+01 0.806E-01 0.854E-01 0.249E+00 -.447E-03 0.206E-02 0.794E-03 -.540E+02 0.210E+01 -.335E+01 0.528E+02 -.373E+01 0.387E+01 0.116E+01 0.165E+01 -.592E+00 0.145E-02 -.205E-02 0.191E-02 0.540E+02 0.210E+01 0.335E+01 -.528E+02 -.373E+01 -.387E+01 -.116E+01 0.165E+01 0.592E+00 -.145E-02 -.205E-02 -.191E-02 0.540E+02 -.210E+01 0.335E+01 -.528E+02 0.373E+01 -.387E+01 -.116E+01 -.165E+01 0.592E+00 -.145E-02 0.205E-02 -.191E-02 -.540E+02 -.210E+01 -.335E+01 0.528E+02 0.373E+01 0.387E+01 0.116E+01 -.165E+01 -.592E+00 0.145E-02 0.205E-02 0.191E-02 0.521E+02 0.395E+01 0.108E+02 -.548E+02 -.239E+01 -.110E+02 0.247E+01 -.155E+01 0.120E+00 0.442E-02 -.433E-02 0.117E-02 -.521E+02 0.395E+01 -.108E+02 0.548E+02 -.239E+01 0.110E+02 -.247E+01 -.155E+01 -.120E+00 -.442E-02 -.432E-02 -.117E-02 -.521E+02 -.395E+01 -.108E+02 0.548E+02 0.239E+01 0.110E+02 -.247E+01 0.155E+01 -.120E+00 -.442E-02 0.433E-02 -.117E-02 0.521E+02 -.395E+01 0.108E+02 -.548E+02 0.239E+01 -.110E+02 0.247E+01 0.155E+01 0.120E+00 0.442E-02 0.432E-02 0.117E-02 0.104E+02 -.469E-05 -.473E+02 -.108E+02 -.879E-11 0.475E+02 0.304E+00 -.542E-19 -.268E+00 -.376E-02 0.156E-05 0.392E-02 -.104E+02 0.469E-05 0.473E+02 0.108E+02 0.771E-11 -.475E+02 -.304E+00 0.542E-19 0.268E+00 0.376E-02 -.156E-05 -.392E-02 0.327E+02 -.736E-05 0.662E+02 -.333E+02 -.981E-11 -.667E+02 0.604E+00 0.000E+00 0.564E+00 -.650E-02 0.114E-05 -.247E-02 -.327E+02 0.736E-05 -.662E+02 0.333E+02 0.104E-10 0.667E+02 -.604E+00 0.000E+00 -.564E+00 0.650E-02 -.114E-05 0.247E-02 0.152E+02 -.771E+02 0.300E+02 -.156E+02 0.772E+02 -.303E+02 0.353E+00 -.613E-01 0.315E+00 0.136E-02 -.285E-03 0.505E-03 -.152E+02 -.771E+02 -.300E+02 0.156E+02 0.772E+02 0.303E+02 -.353E+00 -.613E-01 -.315E+00 -.136E-02 -.282E-03 -.505E-03 -.152E+02 0.771E+02 -.300E+02 0.156E+02 -.772E+02 0.303E+02 -.353E+00 0.613E-01 -.315E+00 -.136E-02 0.285E-03 -.505E-03 0.152E+02 0.771E+02 0.300E+02 -.156E+02 -.772E+02 -.303E+02 0.353E+00 0.613E-01 0.315E+00 0.136E-02 0.282E-03 0.505E-03 0.216E+02 -.220E+03 0.966E+02 -.316E+02 0.256E+03 -.116E+03 0.995E+01 -.360E+02 0.193E+02 -.558E-03 -.654E-02 0.660E-03 -.216E+02 -.220E+03 -.966E+02 0.316E+02 0.256E+03 0.116E+03 -.995E+01 -.360E+02 -.193E+02 0.559E-03 -.654E-02 -.660E-03 -.216E+02 0.220E+03 -.966E+02 0.316E+02 -.256E+03 0.116E+03 -.995E+01 0.360E+02 -.193E+02 0.558E-03 0.654E-02 -.660E-03 0.216E+02 0.220E+03 0.966E+02 -.316E+02 -.256E+03 -.116E+03 0.995E+01 0.360E+02 0.193E+02 -.559E-03 0.654E-02 0.660E-03 0.940E+01 0.227E+03 0.110E+03 -.177E+02 -.264E+03 -.132E+03 0.838E+01 0.365E+02 0.218E+02 -.290E-02 -.722E-02 0.152E-02 -.940E+01 0.227E+03 -.110E+03 0.177E+02 -.264E+03 0.132E+03 -.838E+01 0.365E+02 -.218E+02 0.290E-02 -.722E-02 -.152E-02 -.940E+01 -.227E+03 -.110E+03 0.177E+02 0.264E+03 0.132E+03 -.838E+01 -.365E+02 -.218E+02 0.290E-02 0.722E-02 -.152E-02 0.940E+01 -.227E+03 0.110E+03 -.177E+02 0.264E+03 -.132E+03 0.838E+01 -.365E+02 0.218E+02 -.290E-02 0.722E-02 0.152E-02 0.388E+02 0.710E+01 -.230E+03 -.537E+02 -.786E+01 0.271E+03 0.149E+02 0.742E+00 -.411E+02 0.259E-02 -.311E-03 -.146E-02 -.388E+02 0.710E+01 0.230E+03 0.537E+02 -.786E+01 -.271E+03 -.149E+02 0.742E+00 0.411E+02 -.259E-02 -.310E-03 0.146E-02 -.388E+02 -.710E+01 0.230E+03 0.537E+02 0.786E+01 -.271E+03 -.149E+02 -.742E+00 0.411E+02 -.259E-02 0.311E-03 0.146E-02 0.388E+02 -.710E+01 -.230E+03 -.537E+02 0.786E+01 0.271E+03 0.149E+02 -.742E+00 -.411E+02 0.259E-02 0.310E-03 -.146E-02 -.109E+02 -.198E+03 0.108E+03 0.228E+01 0.232E+03 -.126E+03 0.872E+01 -.339E+02 0.182E+02 -.156E-02 -.161E-02 -.377E-03 0.109E+02 -.198E+03 -.108E+03 -.228E+01 0.232E+03 0.126E+03 -.872E+01 -.339E+02 -.182E+02 0.156E-02 -.161E-02 0.378E-03 0.109E+02 0.198E+03 -.108E+03 -.228E+01 -.232E+03 0.126E+03 -.872E+01 0.339E+02 -.182E+02 0.156E-02 0.161E-02 0.377E-03 -.109E+02 0.198E+03 0.108E+03 0.228E+01 -.232E+03 -.126E+03 0.872E+01 0.339E+02 0.182E+02 -.156E-02 0.161E-02 -.378E-03 0.120E+02 0.196E+03 0.107E+03 -.229E+02 -.228E+03 -.124E+03 0.109E+02 0.319E+02 0.171E+02 -.107E-02 -.442E-02 0.320E-02 -.120E+02 0.196E+03 -.107E+03 0.229E+02 -.228E+03 0.124E+03 -.109E+02 0.319E+02 -.171E+02 0.107E-02 -.442E-02 -.320E-02 -.120E+02 -.196E+03 -.107E+03 0.229E+02 0.228E+03 0.124E+03 -.109E+02 -.319E+02 -.171E+02 0.107E-02 0.442E-02 -.320E-02 0.120E+02 -.196E+03 0.107E+03 -.229E+02 0.228E+03 -.124E+03 0.109E+02 -.319E+02 0.171E+02 -.107E-02 0.442E-02 0.320E-02 0.240E+02 -.437E+00 -.223E+03 -.363E+02 0.925E+00 0.262E+03 0.123E+02 -.460E+00 -.396E+02 -.199E-02 -.688E-02 0.375E-02 -.240E+02 -.437E+00 0.223E+03 0.363E+02 0.925E+00 -.262E+03 -.123E+02 -.460E+00 0.396E+02 0.200E-02 -.688E-02 -.375E-02 -.240E+02 0.437E+00 0.223E+03 0.363E+02 -.925E+00 -.262E+03 -.123E+02 0.460E+00 0.396E+02 0.199E-02 0.688E-02 -.375E-02 0.240E+02 0.437E+00 -.223E+03 -.363E+02 -.925E+00 0.262E+03 0.123E+02 0.460E+00 -.396E+02 -.200E-02 0.688E-02 0.375E-02 -.245E+03 -.475E+02 -.147E+02 0.285E+03 0.539E+02 0.193E+02 -.403E+02 -.633E+01 -.464E+01 -.185E-02 -.143E-02 -.296E-02 0.245E+03 -.475E+02 0.147E+02 -.285E+03 0.539E+02 -.193E+02 0.403E+02 -.633E+01 0.464E+01 0.185E-02 -.143E-02 0.296E-02 0.245E+03 0.475E+02 0.147E+02 -.285E+03 -.539E+02 -.193E+02 0.403E+02 0.633E+01 0.464E+01 0.185E-02 0.143E-02 0.296E-02 -.245E+03 0.475E+02 -.147E+02 0.285E+03 -.539E+02 0.193E+02 -.403E+02 0.633E+01 -.464E+01 -.185E-02 0.143E-02 -.296E-02 -.276E+03 0.213E+02 0.527E-01 0.323E+03 -.230E+02 0.306E+00 -.472E+02 0.174E+01 -.366E+00 -.958E-03 -.285E-02 0.147E-02 0.276E+03 0.213E+02 -.527E-01 -.323E+03 -.230E+02 -.306E+00 0.472E+02 0.174E+01 0.366E+00 0.959E-03 -.286E-02 -.147E-02 0.276E+03 -.213E+02 -.527E-01 -.323E+03 0.230E+02 -.306E+00 0.472E+02 -.174E+01 0.366E+00 0.958E-03 0.285E-02 -.147E-02 -.276E+03 -.213E+02 0.527E-01 0.323E+03 0.230E+02 0.306E+00 -.472E+02 -.174E+01 -.366E+00 -.959E-03 0.286E-02 0.147E-02 -.103E+02 -.111E-04 -.114E+03 -.394E+01 -.246E-11 0.821E+02 0.144E+02 0.000E+00 0.324E+02 -.122E-01 0.436E-06 0.911E-02 0.103E+02 0.111E-04 0.114E+03 0.394E+01 0.330E-11 -.821E+02 -.144E+02 0.000E+00 -.324E+02 0.122E-01 -.436E-06 -.911E-02 0.881E-01 0.658E-05 -.100E+03 -.453E+01 -.569E-11 0.674E+02 0.444E+01 0.000E+00 0.331E+02 0.271E-02 -.690E-06 -.470E-02 -.881E-01 -.658E-05 0.100E+03 0.453E+01 0.541E-11 -.674E+02 -.444E+01 0.000E+00 -.331E+02 -.271E-02 0.690E-06 0.470E-02 0.227E+02 0.522E+02 -.250E+01 -.273E+02 -.196E+02 -.591E+01 0.465E+01 -.326E+02 0.850E+01 -.585E-02 0.674E-03 -.952E-03 -.227E+02 0.522E+02 0.250E+01 0.273E+02 -.196E+02 0.591E+01 -.465E+01 -.326E+02 -.850E+01 0.585E-02 0.672E-03 0.951E-03 -.227E+02 -.522E+02 0.250E+01 0.273E+02 0.196E+02 0.591E+01 -.465E+01 0.326E+02 -.850E+01 0.585E-02 -.674E-03 0.952E-03 0.227E+02 -.522E+02 -.250E+01 -.273E+02 0.196E+02 -.591E+01 0.465E+01 0.326E+02 0.850E+01 -.585E-02 -.672E-03 -.951E-03 0.201E+02 -.110E+03 0.131E+03 -.574E+02 0.104E+03 -.146E+03 0.375E+02 0.564E+01 0.144E+02 -.336E-02 -.452E-02 0.176E-02 -.201E+02 -.110E+03 -.131E+03 0.574E+02 0.104E+03 0.146E+03 -.375E+02 0.564E+01 -.144E+02 0.336E-02 -.452E-02 -.176E-02 -.201E+02 0.110E+03 -.131E+03 0.574E+02 -.104E+03 0.146E+03 -.375E+02 -.564E+01 -.144E+02 0.336E-02 0.452E-02 -.176E-02 0.201E+02 0.110E+03 0.131E+03 -.574E+02 -.104E+03 -.146E+03 0.375E+02 -.564E+01 0.144E+02 -.336E-02 0.452E-02 0.176E-02 0.236E+02 0.104E+03 0.102E+03 -.597E+02 -.905E+02 -.103E+03 0.362E+02 -.131E+02 0.952E+00 0.414E-02 -.474E-02 -.938E-02 -.236E+02 0.104E+03 -.102E+03 0.597E+02 -.905E+02 0.103E+03 -.362E+02 -.131E+02 -.952E+00 -.414E-02 -.474E-02 0.938E-02 -.236E+02 -.104E+03 -.102E+03 0.597E+02 0.905E+02 0.103E+03 -.362E+02 0.131E+02 -.952E+00 -.414E-02 0.474E-02 0.938E-02 0.236E+02 -.104E+03 0.102E+03 -.597E+02 0.905E+02 -.103E+03 0.362E+02 0.131E+02 0.952E+00 0.414E-02 0.474E-02 -.938E-02 -.209E+02 0.320E+02 -.259E+02 0.432E+02 -.105E+02 0.385E+02 -.223E+02 -.216E+02 -.126E+02 -.137E-03 -.533E-02 0.427E-02 0.209E+02 0.320E+02 0.259E+02 -.432E+02 -.105E+02 -.385E+02 0.223E+02 -.216E+02 0.126E+02 0.138E-03 -.534E-02 -.427E-02 0.209E+02 -.320E+02 0.259E+02 -.432E+02 0.105E+02 -.385E+02 0.223E+02 0.216E+02 0.126E+02 0.137E-03 0.533E-02 -.427E-02 -.209E+02 -.320E+02 -.259E+02 0.432E+02 0.105E+02 0.385E+02 -.223E+02 0.216E+02 -.126E+02 -.138E-03 0.534E-02 0.427E-02 0.306E+02 0.544E-05 -.527E+02 -.587E+02 -.378E-11 0.300E+02 0.282E+02 0.271E-19 0.227E+02 0.259E-02 -.125E-05 -.760E-02 -.306E+02 -.544E-05 0.527E+02 0.587E+02 0.332E-11 -.300E+02 -.282E+02 -.271E-19 -.227E+02 -.259E-02 0.125E-05 0.760E-02 -.728E+02 -.660E-05 -.347E+02 0.804E+02 -.374E-12 0.360E+02 -.778E+01 0.106E-21 -.138E+01 -.618E-03 0.102E-06 0.101E-02 0.728E+02 0.660E-05 0.347E+02 -.804E+02 0.595E-12 -.360E+02 0.778E+01 -.106E-21 0.138E+01 0.618E-03 -.102E-06 -.101E-02 0.301E+02 -.165E-05 -.925E+02 -.340E+02 -.928E-13 0.100E+03 0.384E+01 0.339E-20 -.756E+01 -.342E-03 0.759E-07 0.518E-03 -.301E+02 0.165E-05 0.925E+02 0.340E+02 0.211E-12 -.100E+03 -.384E+01 -.339E-20 0.756E+01 0.342E-03 -.759E-07 -.518E-03 -.534E+02 -.275E-05 -.367E+02 0.601E+02 -.691E-12 0.395E+02 -.672E+01 0.000E+00 -.284E+01 0.602E-03 -.151E-06 -.393E-03 0.534E+02 0.275E-05 0.367E+02 -.601E+02 0.635E-12 -.395E+02 0.672E+01 0.000E+00 0.284E+01 -.602E-03 0.151E-06 0.393E-03 0.473E+02 0.837E-06 -.876E+02 -.524E+02 -.875E-12 0.942E+02 0.509E+01 0.847E-21 -.665E+01 0.217E-03 -.644E-07 -.327E-03 -.473E+02 -.837E-06 0.876E+02 0.524E+02 0.832E-12 -.942E+02 -.509E+01 -.847E-21 0.665E+01 -.217E-03 0.644E-07 0.327E-03 -.344E+02 0.298E+02 -.478E+02 0.387E+02 -.319E+02 0.529E+02 -.427E+01 0.214E+01 -.509E+01 -.597E-03 -.723E-04 -.523E-03 0.344E+02 0.298E+02 0.478E+02 -.387E+02 -.319E+02 -.529E+02 0.427E+01 0.214E+01 0.509E+01 0.597E-03 -.726E-04 0.523E-03 0.344E+02 -.298E+02 0.478E+02 -.387E+02 0.319E+02 -.529E+02 0.427E+01 -.214E+01 0.509E+01 0.597E-03 0.723E-04 0.523E-03 -.344E+02 -.298E+02 -.478E+02 0.387E+02 0.319E+02 0.529E+02 -.427E+01 -.214E+01 -.509E+01 -.597E-03 0.726E-04 -.523E-03 0.409E+02 0.639E+02 0.222E+02 -.451E+02 -.698E+02 -.244E+02 0.422E+01 0.594E+01 0.220E+01 -.122E-02 -.711E-03 -.590E-03 -.409E+02 0.639E+02 -.222E+02 0.451E+02 -.698E+02 0.244E+02 -.422E+01 0.594E+01 -.220E+01 0.122E-02 -.711E-03 0.590E-03 -.409E+02 -.639E+02 -.222E+02 0.451E+02 0.698E+02 0.244E+02 -.422E+01 -.594E+01 -.220E+01 0.122E-02 0.711E-03 0.590E-03 0.409E+02 -.639E+02 0.222E+02 -.451E+02 0.698E+02 -.244E+02 0.422E+01 -.594E+01 0.220E+01 -.122E-02 0.711E-03 -.590E-03 -.606E+02 -.159E+02 0.488E+02 0.672E+02 0.151E+02 -.529E+02 -.666E+01 0.845E+00 0.420E+01 0.280E-03 -.507E-03 -.226E-03 0.606E+02 -.159E+02 -.488E+02 -.672E+02 0.151E+02 0.529E+02 0.666E+01 0.845E+00 -.420E+01 -.280E-03 -.507E-03 0.226E-03 0.606E+02 0.159E+02 -.488E+02 -.672E+02 -.151E+02 0.529E+02 0.666E+01 -.845E+00 -.420E+01 -.280E-03 0.507E-03 0.226E-03 -.606E+02 0.159E+02 0.488E+02 0.672E+02 -.151E+02 -.529E+02 -.666E+01 -.845E+00 0.420E+01 0.280E-03 0.507E-03 -.226E-03 -.274E+02 -.477E+02 -.244E+02 0.295E+02 0.514E+02 0.310E+02 -.210E+01 -.373E+01 -.661E+01 -.180E-03 -.141E-04 0.700E-03 0.274E+02 -.477E+02 0.244E+02 -.295E+02 0.514E+02 -.310E+02 0.210E+01 -.373E+01 0.661E+01 0.180E-03 -.140E-04 -.700E-03 0.274E+02 0.477E+02 0.244E+02 -.295E+02 -.514E+02 -.310E+02 0.210E+01 0.373E+01 0.661E+01 0.180E-03 0.141E-04 -.700E-03 -.274E+02 0.477E+02 -.244E+02 0.295E+02 -.514E+02 0.310E+02 -.210E+01 0.373E+01 -.661E+01 -.180E-03 0.140E-04 0.700E-03 -.481E+02 0.276E+02 0.660E+02 0.532E+02 -.281E+02 -.724E+02 -.512E+01 0.451E+00 0.653E+01 -.723E-03 -.120E-02 -.439E-06 0.481E+02 0.276E+02 -.660E+02 -.532E+02 -.281E+02 0.724E+02 0.512E+01 0.451E+00 -.653E+01 0.723E-03 -.120E-02 0.442E-06 0.481E+02 -.276E+02 -.660E+02 -.532E+02 0.281E+02 0.724E+02 0.512E+01 -.451E+00 -.653E+01 0.723E-03 0.120E-02 0.439E-06 -.481E+02 -.276E+02 0.660E+02 0.532E+02 0.281E+02 -.724E+02 -.512E+01 -.451E+00 0.653E+01 -.723E-03 0.120E-02 -.442E-06 -.332E+02 0.513E+02 -.228E+02 0.362E+02 -.553E+02 0.288E+02 -.301E+01 0.408E+01 -.609E+01 -.396E-03 -.854E-03 -.107E-02 0.332E+02 0.513E+02 0.228E+02 -.362E+02 -.553E+02 -.288E+02 0.301E+01 0.408E+01 0.609E+01 0.396E-03 -.854E-03 0.107E-02 0.332E+02 -.513E+02 0.228E+02 -.362E+02 0.553E+02 -.288E+02 0.301E+01 -.408E+01 0.609E+01 0.396E-03 0.854E-03 0.107E-02 -.332E+02 -.513E+02 -.228E+02 0.362E+02 0.553E+02 0.288E+02 -.301E+01 -.408E+01 -.609E+01 -.396E-03 0.854E-03 -.107E-02 -.585E+00 0.807E+02 -.239E+01 0.106E+01 -.884E+02 0.176E+01 -.487E+00 0.770E+01 0.627E+00 -.523E-03 -.706E-03 0.465E-03 0.585E+00 0.807E+02 0.239E+01 -.106E+01 -.884E+02 -.176E+01 0.487E+00 0.770E+01 -.627E+00 0.523E-03 -.707E-03 -.465E-03 0.585E+00 -.807E+02 0.239E+01 -.106E+01 0.884E+02 -.176E+01 0.487E+00 -.770E+01 -.627E+00 0.523E-03 0.706E-03 -.465E-03 -.585E+00 -.807E+02 -.239E+01 0.106E+01 0.884E+02 0.176E+01 -.487E+00 -.770E+01 0.627E+00 -.523E-03 0.707E-03 0.465E-03 0.449E+02 -.134E+02 0.215E+02 -.517E+02 0.153E+02 -.252E+02 0.674E+01 -.198E+01 0.372E+01 -.403E-03 -.848E-03 0.451E-03 -.449E+02 -.134E+02 -.215E+02 0.517E+02 0.153E+02 0.252E+02 -.674E+01 -.198E+01 -.372E+01 0.403E-03 -.848E-03 -.450E-03 -.449E+02 0.134E+02 -.215E+02 0.517E+02 -.153E+02 0.252E+02 -.674E+01 0.198E+01 -.372E+01 0.403E-03 0.848E-03 -.451E-03 0.449E+02 0.134E+02 0.215E+02 -.517E+02 -.153E+02 -.252E+02 0.674E+01 0.198E+01 0.372E+01 -.403E-03 0.848E-03 0.450E-03 -.598E+02 -.415E-06 0.146E+02 0.669E+02 0.520E-12 -.170E+02 -.705E+01 0.000E+00 0.239E+01 0.521E-03 -.245E-06 -.743E-03 0.598E+02 0.415E-06 -.146E+02 -.669E+02 -.671E-12 0.170E+02 0.705E+01 0.000E+00 -.239E+01 -.521E-03 0.245E-06 0.743E-03 0.122E+02 0.450E-06 -.793E+02 -.126E+02 -.792E-12 0.875E+02 0.388E+00 0.000E+00 -.810E+01 0.330E-03 -.211E-06 -.277E-03 -.122E+02 -.450E-06 0.793E+02 0.126E+02 0.727E-12 -.875E+02 -.388E+00 0.000E+00 0.810E+01 -.330E-03 0.211E-06 0.277E-03 ----------------------------------------------------------------------------------------------- -.115E-09 -.254E-09 -.905E-10 0.382E-12 0.771E-12 0.824E-12 -.285E-13 -.444E-14 0.213E-13 -.145E-10 0.243E-10 -.111E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42382 0.00000 3.92867 0.001911 0.000000 -0.001169 5.49275 0.00000 5.39402 -0.001911 0.000000 0.001169 2.94575 0.00000 8.67247 0.014919 0.000000 0.000676 15.97082 0.00000 0.65022 -0.014919 0.000000 -0.000676 22.91089 4.94818 7.80789 0.000815 -0.017741 0.019102 15.78671 4.94818 1.40987 -0.000815 -0.017741 -0.019102 5.89620 3.01446 1.46233 -0.000815 0.017741 -0.019102 13.02037 3.01446 7.86036 0.000815 0.017741 0.019102 9.45828 0.00000 4.66134 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51302 3.98132 4.68758 -0.000000 0.000000 -0.000000 14.40354 3.98132 4.63511 -0.000000 0.000000 -0.000000 19.60230 4.00913 2.21982 -0.002767 0.006348 0.051404 19.09530 4.00913 6.99794 0.002767 0.006348 -0.051404 9.20478 3.95351 7.05040 0.002767 -0.006348 -0.051404 9.71179 3.95351 2.27229 -0.002767 -0.006348 0.051404 21.24363 5.26045 4.74504 -0.100430 0.018721 -0.050959 17.45397 5.26045 4.47272 0.100430 0.018721 0.050959 7.56345 2.70219 4.52518 0.100430 -0.018721 0.050959 11.35311 2.70219 4.79751 -0.100430 -0.018721 -0.050959 16.99274 2.73603 9.24062 -0.215957 0.002684 -0.066314 21.70486 2.73603 -0.02286 0.215957 0.002684 0.066314 11.81434 5.22661 0.02961 0.215957 -0.002684 0.066314 7.10223 5.22661 9.29308 -0.215957 -0.002684 -0.066314 3.94946 0.00000 2.48754 -0.040497 0.000000 -0.018614 14.96711 0.00000 6.83515 0.040497 0.000000 0.018614 2.18364 0.00000 5.55754 0.024133 0.000000 0.046092 16.73292 0.00000 3.76515 -0.024133 0.000000 -0.046092 23.32858 6.17526 1.20056 -0.000765 -0.001078 -0.006141 15.36902 6.17526 8.01720 0.000765 -0.001078 0.006141 5.47851 1.78738 8.06966 0.000765 0.001078 0.006141 13.43806 1.78738 1.25303 -0.000765 0.001078 -0.006141 20.37490 3.87381 8.56933 -0.069277 0.017826 -0.039918 18.32270 3.87381 0.64843 0.069277 0.017826 0.039918 8.43218 4.08883 0.70090 0.069277 -0.017826 0.039918 10.48439 4.08883 8.62179 -0.069277 -0.017826 -0.039918 20.84386 4.13640 3.86902 0.048948 -0.016099 0.014720 17.85374 4.13640 5.34874 -0.048948 -0.016099 -0.014720 7.96322 3.82625 5.40120 -0.048948 0.016099 -0.014720 10.95334 3.82625 3.92149 0.048948 0.016099 0.014720 20.64402 5.10286 6.08252 0.022903 -0.005702 0.045647 18.05358 5.10286 3.13524 -0.022903 -0.005702 -0.045647 8.16307 2.85978 3.18771 -0.022903 0.005702 -0.045647 10.75350 2.85978 6.13498 0.022903 0.005702 0.045647 20.80409 6.55563 4.12211 0.051158 0.016408 0.036118 17.89351 6.55563 5.09565 -0.051158 0.016408 -0.036118 8.00299 1.40702 5.14811 -0.051158 -0.016408 -0.036118 10.91358 1.40702 4.17458 0.051158 -0.016408 0.036118 20.31394 1.45220 8.80651 -0.041830 -0.048317 -0.013885 18.38367 1.45220 0.41125 0.041830 -0.048317 0.013885 8.49315 6.51044 0.46371 0.041830 0.048317 0.013885 10.42342 6.51044 8.85898 -0.041830 0.048317 -0.013885 21.18192 2.91198 1.36188 -0.038956 0.011034 -0.019018 17.51568 2.91198 7.85588 0.038956 0.011034 0.019018 7.62516 5.05066 7.90834 0.038956 -0.011034 0.019018 11.29140 5.05066 1.41435 -0.038956 -0.011034 -0.019018 22.72837 5.33118 4.87075 0.023223 0.010861 -0.020173 15.96923 5.33118 4.34701 -0.023223 0.010861 0.020173 6.07871 2.63146 4.39948 -0.023223 -0.010861 0.020173 12.83785 2.63146 4.92321 0.023223 -0.010861 -0.020173 3.39467 2.67714 0.08240 -0.075966 -0.025519 0.028096 15.52189 2.67714 9.24029 0.075966 -0.025519 -0.028096 25.41241 5.28550 9.18782 0.075966 0.025519 -0.028096 13.28519 5.28550 0.02994 -0.075966 0.025519 0.028096 0.79352 0.00000 1.91729 0.089608 0.000000 0.062581 18.12304 0.00000 7.40540 -0.089608 0.000000 -0.062581 9.98105 0.00000 6.61556 -0.010994 0.000000 0.077927 8.93552 0.00000 2.70713 0.010994 0.000000 -0.077927 3.57116 2.71107 6.01706 0.030949 -0.032422 0.068332 15.34540 2.71107 3.30562 -0.030949 -0.032422 -0.068332 25.23592 5.25157 3.25316 -0.030949 0.032422 -0.068332 13.46168 5.25157 5.96460 0.030949 0.032422 0.068332 20.32585 5.80709 1.46391 0.119650 0.008907 0.008572 18.37175 5.80709 7.75385 -0.119650 0.008907 -0.008572 8.48123 2.15555 7.80632 -0.119650 -0.008907 -0.008572 10.43533 2.15555 1.51637 0.119650 -0.008907 0.008572 19.76353 2.21224 6.18613 0.077948 -0.038186 -0.017129 18.93408 2.21224 3.03163 -0.077948 -0.038186 0.017129 9.04356 5.75040 3.08409 -0.077948 0.038186 0.017129 9.87301 5.75040 6.23859 0.077948 0.038186 -0.017129 3.62203 3.00582 3.12732 -0.029854 -0.024872 -0.010848 15.29454 3.00582 6.19537 0.029854 -0.024872 0.010848 25.18506 4.95682 6.14291 0.029854 0.024872 0.010848 13.51254 4.95682 3.07485 -0.029854 0.024872 -0.010848 12.19905 0.00000 7.94211 0.048899 0.000000 0.020068 6.71751 0.00000 1.38058 -0.048899 0.000000 -0.020068 1.76240 0.00000 2.10369 -0.102098 0.000000 -0.078087 17.15417 0.00000 7.21900 0.102098 0.000000 0.078087 0.36382 0.00000 2.78859 -0.067406 0.000000 0.036973 18.55274 0.00000 6.53409 0.067406 0.000000 -0.036973 10.89664 0.00000 7.01780 -0.025035 0.000000 0.028856 8.01993 0.00000 2.30489 0.025035 0.000000 -0.028856 9.39290 0.00000 7.39096 0.028382 0.000000 -0.091593 9.52367 0.00000 1.93173 -0.028382 0.000000 0.091593 4.18246 2.37832 6.74594 -0.029172 0.059700 -0.012989 14.73410 2.37832 2.57675 0.029172 0.059700 0.012989 24.62462 5.58432 2.52429 0.029172 -0.059700 0.012989 14.07298 5.58432 6.69348 -0.029172 -0.059700 -0.012989 3.03367 1.92395 5.73982 0.035955 -0.003846 0.016893 15.88289 1.92395 3.58287 -0.035955 -0.003846 -0.016893 25.77341 6.03869 3.53041 -0.035955 0.003846 -0.016893 12.92419 6.03869 5.68736 0.035955 0.003846 0.016893 21.16913 5.70459 0.95852 -0.122507 0.018164 0.080215 17.52847 5.70459 8.25924 0.122507 0.018164 -0.080215 7.63795 2.25805 8.31170 0.122507 -0.018164 -0.080215 11.27862 2.25805 1.01098 -0.122507 -0.018164 0.080215 20.61042 6.27167 2.28927 -0.043534 -0.089238 0.005276 18.08718 6.27167 6.92849 0.043534 -0.089238 -0.005276 8.19667 1.69097 6.98095 0.043534 0.089238 -0.005276 10.71990 1.69097 2.34174 -0.043534 0.089238 0.005276 20.38454 2.15456 5.43361 -0.066247 0.047808 0.073345 18.31306 2.15456 3.78415 0.066247 0.047808 -0.073345 8.42254 5.80808 3.83661 0.066247 -0.047808 -0.073345 10.49402 5.80808 5.48608 -0.066247 -0.047808 0.073345 20.16152 1.70198 6.93277 -0.056894 0.018309 -0.079634 18.53609 1.70198 2.28499 0.056894 0.018309 0.079634 8.64557 6.26066 2.33745 0.056894 -0.018309 0.079634 10.27100 6.26066 6.98523 -0.056894 -0.018309 -0.079634 3.67652 2.02165 3.04197 0.017359 0.000835 0.012757 15.24004 2.02165 6.28072 -0.017359 0.000835 -0.012757 25.13056 5.94099 6.22826 -0.017359 -0.000835 -0.012757 13.56704 5.94099 2.98950 0.017359 -0.000835 0.012757 22.56300 3.23947 2.55842 0.002106 -0.021568 0.016110 16.13460 3.23947 6.65934 -0.002106 -0.021568 -0.016110 6.24408 4.72317 6.71180 -0.002106 0.021568 -0.016110 12.67249 4.72317 2.61089 0.002106 0.021568 0.016110 13.14839 0.00000 7.65031 0.015319 0.000000 0.006134 5.76817 0.00000 1.67238 -0.015319 0.000000 -0.006134 12.17650 0.00000 8.92375 0.020818 0.000000 -0.013256 6.74006 0.00000 0.39894 -0.020818 0.000000 0.013256 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1056002083 eV energy without entropy= -689.1056002083 energy(sigma->0) = -689.10560021 d Force = 0.4678985E-02[-0.121E-02, 0.106E-01] d Energy = 0.4921806E-02-0.243E-03 d Force =-0.1282161E+01[-0.125E+01,-0.132E+01] d Ewald =-0.2828980E+01 0.155E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1209080E-02 (-0.9490556E-01) number of electron 559.9999957 magnetization augmentation part 35.1008242 magnetization free energy = -0.676340622202E+03 energy without entropy= -0.676340622202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1861867E-02 (-0.2216818E-02) number of electron 559.9999957 magnetization augmentation part 35.1019374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9039 0.9039 free energy = -0.676342484069E+03 energy without entropy= -0.676342484069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.1082567E-03 (-0.4694909E-04) number of electron 559.9999957 magnetization augmentation part 35.1018575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2825 1.1586 1.4064 free energy = -0.676342375812E+03 energy without entropy= -0.676342375812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2890053E-04 (-0.2619975E-04) number of electron 559.9999957 magnetization augmentation part 35.1018310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 1.9488 1.0059 1.0059 free energy = -0.676342346912E+03 energy without entropy= -0.676342346912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4219983E-06 (-0.3965087E-05) number of electron 559.9999957 magnetization augmentation part 35.1018310 magnetization free energy = -0.676342347334E+03 energy without entropy= -0.676342347334E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2294 2 -35.2294 3 -34.9531 4 -34.9531 5 -34.8024 6 -34.8024 7 -34.8024 8 -34.8024 9 -38.8099 10 -39.0211 11 -38.8111 12 -38.8111 13 -38.8305 14 -38.8305 15 -38.8305 16 -38.8305 17 -94.9551 18 -94.9551 19 -94.9551 20 -94.9551 21 -94.7224 22 -94.7224 23 -94.7224 24 -94.7224 25 -93.7364 26 -93.7364 27 -93.2000 28 -93.2000 29 -93.0450 30 -93.0450 31 -93.0450 32 -93.0450 33 -74.3173 34 -74.3173 35 -74.3173 36 -74.3173 37 -74.4691 38 -74.4691 39 -74.4691 40 -74.4691 41 -74.4424 42 -74.4424 43 -74.4424 44 -74.4424 45 -74.6098 46 -74.6098 47 -74.6098 48 -74.6098 49 -74.4927 50 -74.4927 51 -74.4927 52 -74.4927 53 -74.3796 54 -74.3796 55 -74.3796 56 -74.3796 57 -74.5573 58 -74.5573 59 -74.5573 60 -74.5573 61 -74.0293 62 -74.0293 63 -74.0293 64 -74.0293 65 -74.9891 66 -74.9891 67 -74.6084 68 -74.6084 69 -74.9055 70 -74.9055 71 -74.9055 72 -74.9055 73 -74.7695 74 -74.7695 75 -74.7695 76 -74.7695 77 -75.1052 78 -75.1052 79 -75.1052 80 -75.1052 81 -74.9626 82 -74.9626 83 -74.9626 84 -74.9626 85 -74.8916 86 -74.8916 87 -38.4714 88 -38.4714 89 -38.8606 90 -38.8606 91 -37.7628 92 -37.7628 93 -38.7071 94 -38.7071 95 -38.0402 96 -38.0402 97 -38.0402 98 -38.0402 99 -38.3674 100 -38.3675 101 -38.3674 102 -38.3675 103 -38.1952 104 -38.1953 105 -38.1952 106 -38.1953 107 -38.3503 108 -38.3503 109 -38.3503 110 -38.3503 111 -38.8146 112 -38.8145 113 -38.8146 114 -38.8145 115 -38.5503 116 -38.5502 117 -38.5503 118 -38.5502 119 -38.4666 120 -38.4666 121 -38.4666 122 -38.4666 123 -38.2768 124 -38.2769 125 -38.2768 126 -38.2769 127 -38.3851 128 -38.3851 129 -38.5272 130 -38.5272 E-fermi : -0.0127 XC(G=0): -8.6861 alpha+bet : -7.9380 Fermi energy: -0.0126868500 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9549 2.00000 2 -27.9549 2.00000 3 -27.6929 2.00000 4 -27.6928 2.00000 5 -27.5391 2.00000 6 -27.5390 2.00000 7 -27.5333 2.00000 8 -27.5331 2.00000 9 -23.4126 2.00000 10 -23.4028 2.00000 11 -23.3456 2.00000 12 -23.3421 2.00000 13 -23.1591 2.00000 14 -23.1536 2.00000 15 -23.0968 2.00000 16 -23.0922 2.00000 17 -19.8661 2.00000 18 -19.8284 2.00000 19 -19.8122 2.00000 20 -19.7759 2.00000 21 -19.7597 2.00000 22 -19.7325 2.00000 23 -19.7325 2.00000 24 -19.7291 2.00000 25 -19.6546 2.00000 26 -19.6524 2.00000 27 -19.6336 2.00000 28 -19.6099 2.00000 29 -19.5427 2.00000 30 -19.5384 2.00000 31 -19.5370 2.00000 32 -19.5356 2.00000 33 -19.5097 2.00000 34 -19.5062 2.00000 35 -19.4725 2.00000 36 -19.4645 2.00000 37 -19.2488 2.00000 38 -19.2116 2.00000 39 -19.1708 2.00000 40 -19.1707 2.00000 41 -19.1658 2.00000 42 -19.1639 2.00000 43 -19.1542 2.00000 44 -19.1449 2.00000 45 -19.1384 2.00000 46 -19.1314 2.00000 47 -19.0714 2.00000 48 -19.0574 2.00000 49 -19.0458 2.00000 50 -19.0093 2.00000 51 -19.0037 2.00000 52 -18.9675 2.00000 53 -18.9653 2.00000 54 -18.9556 2.00000 55 -18.9238 2.00000 56 -18.9067 2.00000 57 -18.9059 2.00000 58 -18.9003 2.00000 59 -18.8351 2.00000 60 -18.8194 2.00000 61 -18.7785 2.00000 62 -18.7617 2.00000 63 -13.4062 2.00000 64 -13.4045 2.00000 65 -12.8273 2.00000 66 -12.8209 2.00000 67 -12.7768 2.00000 68 -12.7731 2.00000 69 -12.6781 2.00000 70 -12.6753 2.00000 71 -11.4744 2.00000 72 -11.4742 2.00000 73 -11.4604 2.00000 74 -11.4582 2.00000 75 -11.4264 2.00000 76 -11.4264 2.00000 77 -11.2287 2.00000 78 -11.2270 2.00000 79 -11.1997 2.00000 80 -11.1956 2.00000 81 -11.1844 2.00000 82 -11.1838 2.00000 83 -11.1219 2.00000 84 -11.1115 2.00000 85 -11.0934 2.00000 86 -11.0859 2.00000 87 -11.0587 2.00000 88 -11.0561 2.00000 89 -11.0393 2.00000 90 -11.0333 2.00000 91 -11.0333 2.00000 92 -11.0297 2.00000 93 -11.0182 2.00000 94 -11.0173 2.00000 95 -9.4282 2.00000 96 -9.2589 2.00000 97 -9.2316 2.00000 98 -9.0909 2.00000 99 -9.0545 2.00000 100 -8.8469 2.00000 101 -8.8413 2.00000 102 -8.6886 2.00000 103 -7.9324 2.00000 104 -7.7733 2.00000 105 -7.7524 2.00000 106 -7.6764 2.00000 107 -7.6402 2.00000 108 -7.6372 2.00000 109 -7.6106 2.00000 110 -7.5871 2.00000 111 -7.5564 2.00000 112 -7.4853 2.00000 113 -7.4760 2.00000 114 -7.4518 2.00000 115 -7.3815 2.00000 116 -7.3810 2.00000 117 -7.3770 2.00000 118 -7.3482 2.00000 119 -7.3033 2.00000 120 -7.2921 2.00000 121 -7.2519 2.00000 122 -7.2021 2.00000 123 -7.1553 2.00000 124 -7.0343 2.00000 125 -7.0026 2.00000 126 -6.9510 2.00000 127 -6.9368 2.00000 128 -6.8610 2.00000 129 -6.7603 2.00000 130 -6.7371 2.00000 131 -6.6381 2.00000 132 -6.6365 2.00000 133 -6.6202 2.00000 134 -6.5710 2.00000 135 -6.5535 2.00000 136 -6.4595 2.00000 137 -6.3734 2.00000 138 -6.3653 2.00000 139 -6.3245 2.00000 140 -6.2248 2.00000 141 -6.2247 2.00000 142 -6.2028 2.00000 143 -6.0760 2.00000 144 -6.0677 2.00000 145 -5.9646 2.00000 146 -5.9598 2.00000 147 -5.7590 2.00000 148 -5.7212 2.00000 149 -5.3297 2.00000 150 -5.2825 2.00000 151 -5.1655 2.00000 152 -5.1440 2.00000 153 -4.9220 2.00000 154 -4.8952 2.00000 155 -4.8696 2.00000 156 -4.8124 2.00000 157 -4.7903 2.00000 158 -4.6457 2.00000 159 -4.5398 2.00000 160 -4.5333 2.00000 161 -4.5160 2.00000 162 -4.4326 2.00000 163 -4.4058 2.00000 164 -4.3403 2.00000 165 -4.3264 2.00000 166 -4.2868 2.00000 167 -4.1383 2.00000 168 -4.1230 2.00000 169 -3.7681 2.00000 170 -3.7439 2.00000 171 -3.7280 2.00000 172 -3.6435 2.00000 173 -3.6170 2.00000 174 -3.5910 2.00000 175 -3.5195 2.00000 176 -3.4978 2.00000 177 -3.4524 2.00000 178 -3.4303 2.00000 179 -3.3897 2.00000 180 -3.3376 2.00000 181 -3.2682 2.00000 182 -3.2599 2.00000 183 -3.2580 2.00000 184 -3.2277 2.00000 185 -3.1804 2.00000 186 -3.1694 2.00000 187 -3.1367 2.00000 188 -3.1230 2.00000 189 -3.1115 2.00000 190 -3.0897 2.00000 191 -3.0248 2.00000 192 -2.9929 2.00000 193 -2.9570 2.00000 194 -2.9347 2.00000 195 -2.9074 2.00000 196 -2.8549 2.00000 197 -2.8338 2.00000 198 -2.8285 2.00000 199 -2.8170 2.00000 200 -2.7589 2.00000 201 -2.7395 2.00000 202 -2.6515 2.00000 203 -2.6024 2.00000 204 -2.5930 2.00000 205 -2.5589 2.00000 206 -2.5529 2.00000 207 -2.5272 2.00000 208 -2.4892 2.00000 209 -2.4153 2.00000 210 -2.3992 2.00000 211 -2.3039 2.00000 212 -2.2652 2.00000 213 -2.2313 2.00000 214 -2.2085 2.00000 215 -2.1633 2.00000 216 -2.1371 2.00000 217 -2.1207 2.00000 218 -2.1034 2.00000 219 -2.0154 2.00000 220 -1.9811 2.00000 221 -1.9797 2.00000 222 -1.9509 2.00000 223 -1.8837 2.00000 224 -1.7691 2.00000 225 -1.7586 2.00000 226 -1.7535 2.00000 227 -1.7213 2.00000 228 -1.6961 2.00000 229 -1.5852 2.00000 230 -1.5790 2.00000 231 -1.5267 2.00000 232 -1.5178 2.00000 233 -1.4907 2.00000 234 -1.4839 2.00000 235 -1.3645 2.00000 236 -1.3528 2.00000 237 -1.2685 2.00000 238 -1.2612 2.00000 239 -1.2260 2.00000 240 -1.1887 2.00000 241 -1.1835 2.00000 242 -1.1469 2.00000 243 -1.1464 2.00000 244 -1.1346 2.00000 245 -1.1154 2.00000 246 -1.0735 2.00000 247 -1.0614 2.00000 248 -1.0358 2.00000 249 -1.0309 2.00000 250 -1.0233 2.00000 251 -1.0093 2.00000 252 -0.9776 2.00000 253 -0.9365 2.00000 254 -0.9344 2.00000 255 -0.9327 2.00000 256 -0.9097 2.00000 257 -0.8831 2.00000 258 -0.8831 2.00000 259 -0.8737 2.00000 260 -0.8711 2.00000 261 -0.8408 2.00000 262 -0.8181 2.00000 263 -0.8168 2.00000 264 -0.7998 2.00000 265 -0.7828 2.00000 266 -0.7705 2.00000 267 -0.7479 2.00000 268 -0.7235 2.00000 269 -0.7140 2.00000 270 -0.7015 2.00000 271 -0.6416 2.00000 272 -0.6347 2.00000 273 -0.6296 2.00000 274 -0.6143 2.00000 275 -0.5707 2.00000 276 -0.5652 2.00000 277 -0.5473 2.00000 278 -0.5455 2.00000 279 -0.3189 2.00000 280 -0.3102 2.00000 281 4.6742 0.00000 282 5.8022 0.00000 283 6.0164 0.00000 284 6.3471 0.00000 285 6.4522 0.00000 286 6.6209 0.00000 287 6.6729 0.00000 288 6.7117 0.00000 289 6.8495 0.00000 290 6.9382 0.00000 291 7.0550 0.00000 292 7.1050 0.00000 293 7.1424 0.00000 294 7.2403 0.00000 295 7.2816 0.00000 296 7.3477 0.00000 297 7.3624 0.00000 298 7.4858 0.00000 299 7.5468 0.00000 300 7.6593 0.00000 301 7.6633 0.00000 302 7.6953 0.00000 303 7.7342 0.00000 304 7.7663 0.00000 305 7.8047 0.00000 306 7.8691 0.00000 307 7.8706 0.00000 308 7.8897 0.00000 309 7.9383 0.00000 310 8.0219 0.00000 311 8.0540 0.00000 312 8.0879 0.00000 313 8.1173 0.00000 314 8.1236 0.00000 315 8.1445 0.00000 316 8.1623 0.00000 317 8.1998 0.00000 318 8.2094 0.00000 319 8.2126 0.00000 320 8.2671 0.00000 321 8.2778 0.00000 322 8.3156 0.00000 323 8.3523 0.00000 324 8.4300 0.00000 325 8.4508 0.00000 326 8.4620 0.00000 327 8.5117 0.00000 328 8.5485 0.00000 329 8.5725 0.00000 330 8.6557 0.00000 331 8.6632 0.00000 332 8.6853 0.00000 333 8.7032 0.00000 334 8.7161 0.00000 335 8.7385 0.00000 336 8.7757 0.00000 337 8.8222 0.00000 338 8.8299 0.00000 339 8.9122 0.00000 340 8.9213 0.00000 341 8.9471 0.00000 342 8.9993 0.00000 343 9.0094 0.00000 344 9.0115 0.00000 345 9.0339 0.00000 346 9.0565 0.00000 347 9.1353 0.00000 348 9.1603 0.00000 349 9.1618 0.00000 350 9.2088 0.00000 351 9.2280 0.00000 352 9.3117 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9549 2.00000 2 -27.9549 2.00000 3 -27.6929 2.00000 4 -27.6929 2.00000 5 -27.5391 2.00000 6 -27.5391 2.00000 7 -27.5332 2.00000 8 -27.5332 2.00000 9 -23.4118 2.00000 10 -23.4037 2.00000 11 -23.3464 2.00000 12 -23.3412 2.00000 13 -23.1596 2.00000 14 -23.1532 2.00000 15 -23.0963 2.00000 16 -23.0927 2.00000 17 -19.8659 2.00000 18 -19.8272 2.00000 19 -19.8126 2.00000 20 -19.7787 2.00000 21 -19.7542 2.00000 22 -19.7396 2.00000 23 -19.7330 2.00000 24 -19.7249 2.00000 25 -19.6548 2.00000 26 -19.6539 2.00000 27 -19.6331 2.00000 28 -19.6100 2.00000 29 -19.5447 2.00000 30 -19.5388 2.00000 31 -19.5352 2.00000 32 -19.5342 2.00000 33 -19.5085 2.00000 34 -19.5076 2.00000 35 -19.4685 2.00000 36 -19.4680 2.00000 37 -19.2461 2.00000 38 -19.2136 2.00000 39 -19.1763 2.00000 40 -19.1702 2.00000 41 -19.1660 2.00000 42 -19.1628 2.00000 43 -19.1569 2.00000 44 -19.1422 2.00000 45 -19.1379 2.00000 46 -19.1323 2.00000 47 -19.0691 2.00000 48 -19.0507 2.00000 49 -19.0461 2.00000 50 -19.0109 2.00000 51 -19.0061 2.00000 52 -18.9701 2.00000 53 -18.9643 2.00000 54 -18.9556 2.00000 55 -18.9244 2.00000 56 -18.9062 2.00000 57 -18.9045 2.00000 58 -18.9011 2.00000 59 -18.8347 2.00000 60 -18.8196 2.00000 61 -18.7788 2.00000 62 -18.7616 2.00000 63 -13.4053 2.00000 64 -13.4053 2.00000 65 -12.8246 2.00000 66 -12.8239 2.00000 67 -12.7752 2.00000 68 -12.7746 2.00000 69 -12.6768 2.00000 70 -12.6763 2.00000 71 -11.4746 2.00000 72 -11.4742 2.00000 73 -11.4597 2.00000 74 -11.4588 2.00000 75 -11.4265 2.00000 76 -11.4263 2.00000 77 -11.2279 2.00000 78 -11.2278 2.00000 79 -11.1986 2.00000 80 -11.1980 2.00000 81 -11.1841 2.00000 82 -11.1835 2.00000 83 -11.1173 2.00000 84 -11.1172 2.00000 85 -11.0890 2.00000 86 -11.0890 2.00000 87 -11.0574 2.00000 88 -11.0573 2.00000 89 -11.0374 2.00000 90 -11.0370 2.00000 91 -11.0309 2.00000 92 -11.0307 2.00000 93 -11.0178 2.00000 94 -11.0178 2.00000 95 -9.4137 2.00000 96 -9.2994 2.00000 97 -9.2111 2.00000 98 -9.1019 2.00000 99 -9.0115 2.00000 100 -8.9083 2.00000 101 -8.7934 2.00000 102 -8.7036 2.00000 103 -7.9193 2.00000 104 -7.8100 2.00000 105 -7.7524 2.00000 106 -7.6481 2.00000 107 -7.6470 2.00000 108 -7.6231 2.00000 109 -7.6071 2.00000 110 -7.6007 2.00000 111 -7.5375 2.00000 112 -7.5358 2.00000 113 -7.4291 2.00000 114 -7.4217 2.00000 115 -7.3992 2.00000 116 -7.3748 2.00000 117 -7.3734 2.00000 118 -7.3668 2.00000 119 -7.3021 2.00000 120 -7.3005 2.00000 121 -7.2391 2.00000 122 -7.2133 2.00000 123 -7.1145 2.00000 124 -7.0515 2.00000 125 -7.0165 2.00000 126 -6.9925 2.00000 127 -6.9390 2.00000 128 -6.9025 2.00000 129 -6.7246 2.00000 130 -6.6949 2.00000 131 -6.6855 2.00000 132 -6.6344 2.00000 133 -6.5808 2.00000 134 -6.5807 2.00000 135 -6.5203 2.00000 136 -6.4584 2.00000 137 -6.4145 2.00000 138 -6.3823 2.00000 139 -6.2899 2.00000 140 -6.2460 2.00000 141 -6.2119 2.00000 142 -6.2101 2.00000 143 -6.0713 2.00000 144 -6.0700 2.00000 145 -5.9675 2.00000 146 -5.9543 2.00000 147 -5.7498 2.00000 148 -5.7309 2.00000 149 -5.3153 2.00000 150 -5.2926 2.00000 151 -5.1860 2.00000 152 -5.1387 2.00000 153 -4.9185 2.00000 154 -4.8911 2.00000 155 -4.8635 2.00000 156 -4.8101 2.00000 157 -4.7401 2.00000 158 -4.7041 2.00000 159 -4.5426 2.00000 160 -4.5308 2.00000 161 -4.4661 2.00000 162 -4.4457 2.00000 163 -4.3916 2.00000 164 -4.3803 2.00000 165 -4.3145 2.00000 166 -4.3074 2.00000 167 -4.1484 2.00000 168 -4.1192 2.00000 169 -3.7792 2.00000 170 -3.7591 2.00000 171 -3.7055 2.00000 172 -3.6463 2.00000 173 -3.6128 2.00000 174 -3.5684 2.00000 175 -3.5534 2.00000 176 -3.4936 2.00000 177 -3.4697 2.00000 178 -3.4329 2.00000 179 -3.3694 2.00000 180 -3.3653 2.00000 181 -3.2674 2.00000 182 -3.2583 2.00000 183 -3.2360 2.00000 184 -3.2104 2.00000 185 -3.1665 2.00000 186 -3.1556 2.00000 187 -3.1483 2.00000 188 -3.1454 2.00000 189 -3.1056 2.00000 190 -3.0847 2.00000 191 -3.0331 2.00000 192 -2.9612 2.00000 193 -2.9602 2.00000 194 -2.9210 2.00000 195 -2.9133 2.00000 196 -2.8919 2.00000 197 -2.8663 2.00000 198 -2.8408 2.00000 199 -2.8052 2.00000 200 -2.7515 2.00000 201 -2.6781 2.00000 202 -2.6732 2.00000 203 -2.6069 2.00000 204 -2.5825 2.00000 205 -2.5585 2.00000 206 -2.5565 2.00000 207 -2.5074 2.00000 208 -2.4945 2.00000 209 -2.4284 2.00000 210 -2.3957 2.00000 211 -2.2895 2.00000 212 -2.2888 2.00000 213 -2.2130 2.00000 214 -2.1987 2.00000 215 -2.1658 2.00000 216 -2.1353 2.00000 217 -2.1160 2.00000 218 -2.0882 2.00000 219 -2.0816 2.00000 220 -2.0045 2.00000 221 -1.9606 2.00000 222 -1.9380 2.00000 223 -1.8591 2.00000 224 -1.7667 2.00000 225 -1.7650 2.00000 226 -1.7639 2.00000 227 -1.7213 2.00000 228 -1.7106 2.00000 229 -1.5784 2.00000 230 -1.5778 2.00000 231 -1.5209 2.00000 232 -1.5186 2.00000 233 -1.4952 2.00000 234 -1.4514 2.00000 235 -1.3707 2.00000 236 -1.3589 2.00000 237 -1.2816 2.00000 238 -1.2423 2.00000 239 -1.2416 2.00000 240 -1.1799 2.00000 241 -1.1778 2.00000 242 -1.1478 2.00000 243 -1.1463 2.00000 244 -1.1222 2.00000 245 -1.1140 2.00000 246 -1.0876 2.00000 247 -1.0760 2.00000 248 -1.0667 2.00000 249 -1.0139 2.00000 250 -1.0006 2.00000 251 -0.9983 2.00000 252 -0.9856 2.00000 253 -0.9694 2.00000 254 -0.9550 2.00000 255 -0.9099 2.00000 256 -0.9066 2.00000 257 -0.8904 2.00000 258 -0.8851 2.00000 259 -0.8698 2.00000 260 -0.8468 2.00000 261 -0.8437 2.00000 262 -0.8270 2.00000 263 -0.7938 2.00000 264 -0.7811 2.00000 265 -0.7772 2.00000 266 -0.7666 2.00000 267 -0.7587 2.00000 268 -0.7460 2.00000 269 -0.7145 2.00000 270 -0.7071 2.00000 271 -0.6805 2.00000 272 -0.6370 2.00000 273 -0.6347 2.00000 274 -0.6050 2.00000 275 -0.5716 2.00000 276 -0.5608 2.00000 277 -0.5511 2.00000 278 -0.5120 2.00000 279 -0.3269 2.00000 280 -0.3186 2.00000 281 5.0424 0.00000 282 5.1802 0.00000 283 6.1111 0.00000 284 6.2254 0.00000 285 6.4826 0.00000 286 6.6698 0.00000 287 6.6746 0.00000 288 6.7345 0.00000 289 6.9075 0.00000 290 6.9915 0.00000 291 7.1357 0.00000 292 7.2123 0.00000 293 7.2806 0.00000 294 7.3026 0.00000 295 7.3285 0.00000 296 7.3319 0.00000 297 7.3857 0.00000 298 7.5193 0.00000 299 7.5521 0.00000 300 7.6017 0.00000 301 7.6373 0.00000 302 7.6406 0.00000 303 7.7167 0.00000 304 7.7512 0.00000 305 7.7810 0.00000 306 7.8168 0.00000 307 7.9007 0.00000 308 7.9279 0.00000 309 7.9392 0.00000 310 7.9575 0.00000 311 7.9679 0.00000 312 8.0248 0.00000 313 8.0657 0.00000 314 8.0740 0.00000 315 8.1126 0.00000 316 8.1418 0.00000 317 8.1625 0.00000 318 8.2292 0.00000 319 8.2396 0.00000 320 8.2660 0.00000 321 8.3356 0.00000 322 8.3793 0.00000 323 8.3856 0.00000 324 8.4362 0.00000 325 8.4511 0.00000 326 8.4926 0.00000 327 8.5086 0.00000 328 8.5233 0.00000 329 8.5586 0.00000 330 8.5711 0.00000 331 8.5981 0.00000 332 8.6491 0.00000 333 8.6690 0.00000 334 8.6957 0.00000 335 8.7336 0.00000 336 8.7735 0.00000 337 8.8141 0.00000 338 8.8623 0.00000 339 8.8864 0.00000 340 8.9312 0.00000 341 8.9587 0.00000 342 8.9934 0.00000 343 9.0057 0.00000 344 9.0430 0.00000 345 9.0487 0.00000 346 9.0576 0.00000 347 9.1331 0.00000 348 9.1645 0.00000 349 9.1949 0.00000 350 9.2026 0.00000 351 9.2436 0.00000 352 9.2605 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9549 2.00000 2 -27.9549 2.00000 3 -27.6929 2.00000 4 -27.6928 2.00000 5 -27.5391 2.00000 6 -27.5390 2.00000 7 -27.5333 2.00000 8 -27.5331 2.00000 9 -23.4110 2.00000 10 -23.4045 2.00000 11 -23.3473 2.00000 12 -23.3404 2.00000 13 -23.1601 2.00000 14 -23.1527 2.00000 15 -23.0958 2.00000 16 -23.0933 2.00000 17 -19.8666 2.00000 18 -19.8282 2.00000 19 -19.8118 2.00000 20 -19.7742 2.00000 21 -19.7477 2.00000 22 -19.7404 2.00000 23 -19.7393 2.00000 24 -19.7289 2.00000 25 -19.6599 2.00000 26 -19.6500 2.00000 27 -19.6332 2.00000 28 -19.6087 2.00000 29 -19.5443 2.00000 30 -19.5391 2.00000 31 -19.5345 2.00000 32 -19.5343 2.00000 33 -19.5105 2.00000 34 -19.5063 2.00000 35 -19.4690 2.00000 36 -19.4678 2.00000 37 -19.2434 2.00000 38 -19.2149 2.00000 39 -19.1800 2.00000 40 -19.1762 2.00000 41 -19.1625 2.00000 42 -19.1621 2.00000 43 -19.1583 2.00000 44 -19.1410 2.00000 45 -19.1370 2.00000 46 -19.1331 2.00000 47 -19.0567 2.00000 48 -19.0543 2.00000 49 -19.0416 2.00000 50 -19.0189 2.00000 51 -19.0101 2.00000 52 -18.9688 2.00000 53 -18.9653 2.00000 54 -18.9544 2.00000 55 -18.9247 2.00000 56 -18.9054 2.00000 57 -18.9038 2.00000 58 -18.9018 2.00000 59 -18.8344 2.00000 60 -18.8199 2.00000 61 -18.7792 2.00000 62 -18.7614 2.00000 63 -13.4061 2.00000 64 -13.4045 2.00000 65 -12.8273 2.00000 66 -12.8212 2.00000 67 -12.7761 2.00000 68 -12.7735 2.00000 69 -12.6784 2.00000 70 -12.6747 2.00000 71 -11.4749 2.00000 72 -11.4740 2.00000 73 -11.4595 2.00000 74 -11.4590 2.00000 75 -11.4265 2.00000 76 -11.4263 2.00000 77 -11.2285 2.00000 78 -11.2271 2.00000 79 -11.1992 2.00000 80 -11.1967 2.00000 81 -11.1848 2.00000 82 -11.1839 2.00000 83 -11.1223 2.00000 84 -11.1109 2.00000 85 -11.0929 2.00000 86 -11.0870 2.00000 87 -11.0590 2.00000 88 -11.0557 2.00000 89 -11.0397 2.00000 90 -11.0329 2.00000 91 -11.0328 2.00000 92 -11.0303 2.00000 93 -11.0182 2.00000 94 -11.0175 2.00000 95 -9.4297 2.00000 96 -9.2508 2.00000 97 -9.2196 2.00000 98 -9.0734 2.00000 99 -9.0653 2.00000 100 -8.8828 2.00000 101 -8.8746 2.00000 102 -8.6406 2.00000 103 -7.9251 2.00000 104 -7.7899 2.00000 105 -7.7591 2.00000 106 -7.6835 2.00000 107 -7.6392 2.00000 108 -7.6229 2.00000 109 -7.6188 2.00000 110 -7.5936 2.00000 111 -7.5688 2.00000 112 -7.4638 2.00000 113 -7.4357 2.00000 114 -7.4275 2.00000 115 -7.4136 2.00000 116 -7.3811 2.00000 117 -7.3686 2.00000 118 -7.3491 2.00000 119 -7.2895 2.00000 120 -7.2839 2.00000 121 -7.2435 2.00000 122 -7.2367 2.00000 123 -7.1625 2.00000 124 -7.0540 2.00000 125 -6.9944 2.00000 126 -6.9645 2.00000 127 -6.9385 2.00000 128 -6.8690 2.00000 129 -6.7930 2.00000 130 -6.7479 2.00000 131 -6.6265 2.00000 132 -6.6218 2.00000 133 -6.5896 2.00000 134 -6.5539 2.00000 135 -6.5204 2.00000 136 -6.4720 2.00000 137 -6.4190 2.00000 138 -6.3826 2.00000 139 -6.3088 2.00000 140 -6.2265 2.00000 141 -6.2117 2.00000 142 -6.2055 2.00000 143 -6.0808 2.00000 144 -6.0637 2.00000 145 -5.9774 2.00000 146 -5.9414 2.00000 147 -5.7411 2.00000 148 -5.7408 2.00000 149 -5.3384 2.00000 150 -5.2469 2.00000 151 -5.2126 2.00000 152 -5.1325 2.00000 153 -4.9216 2.00000 154 -4.9196 2.00000 155 -4.8243 2.00000 156 -4.8127 2.00000 157 -4.7520 2.00000 158 -4.6635 2.00000 159 -4.5987 2.00000 160 -4.5220 2.00000 161 -4.4724 2.00000 162 -4.4222 2.00000 163 -4.4022 2.00000 164 -4.3524 2.00000 165 -4.3345 2.00000 166 -4.3165 2.00000 167 -4.1554 2.00000 168 -4.1151 2.00000 169 -3.7955 2.00000 170 -3.7340 2.00000 171 -3.7278 2.00000 172 -3.6476 2.00000 173 -3.5999 2.00000 174 -3.5952 2.00000 175 -3.5024 2.00000 176 -3.4930 2.00000 177 -3.4902 2.00000 178 -3.4113 2.00000 179 -3.3827 2.00000 180 -3.3717 2.00000 181 -3.2964 2.00000 182 -3.2542 2.00000 183 -3.2350 2.00000 184 -3.2158 2.00000 185 -3.1899 2.00000 186 -3.1452 2.00000 187 -3.1277 2.00000 188 -3.1250 2.00000 189 -3.0956 2.00000 190 -3.0861 2.00000 191 -3.0352 2.00000 192 -2.9942 2.00000 193 -2.9633 2.00000 194 -2.9316 2.00000 195 -2.8843 2.00000 196 -2.8759 2.00000 197 -2.8727 2.00000 198 -2.8337 2.00000 199 -2.7750 2.00000 200 -2.7583 2.00000 201 -2.6932 2.00000 202 -2.6448 2.00000 203 -2.6014 2.00000 204 -2.5731 2.00000 205 -2.5634 2.00000 206 -2.5620 2.00000 207 -2.5511 2.00000 208 -2.4791 2.00000 209 -2.4395 2.00000 210 -2.3890 2.00000 211 -2.3109 2.00000 212 -2.2661 2.00000 213 -2.2008 2.00000 214 -2.1944 2.00000 215 -2.1590 2.00000 216 -2.1567 2.00000 217 -2.1469 2.00000 218 -2.0911 2.00000 219 -2.0011 2.00000 220 -1.9937 2.00000 221 -1.9765 2.00000 222 -1.9520 2.00000 223 -1.8880 2.00000 224 -1.7718 2.00000 225 -1.7638 2.00000 226 -1.7593 2.00000 227 -1.7576 2.00000 228 -1.6993 2.00000 229 -1.5800 2.00000 230 -1.5647 2.00000 231 -1.5197 2.00000 232 -1.5100 2.00000 233 -1.4972 2.00000 234 -1.4456 2.00000 235 -1.3781 2.00000 236 -1.3528 2.00000 237 -1.2745 2.00000 238 -1.2440 2.00000 239 -1.2427 2.00000 240 -1.2210 2.00000 241 -1.1875 2.00000 242 -1.1670 2.00000 243 -1.1319 2.00000 244 -1.1226 2.00000 245 -1.0998 2.00000 246 -1.0948 2.00000 247 -1.0338 2.00000 248 -1.0332 2.00000 249 -1.0247 2.00000 250 -1.0194 2.00000 251 -0.9928 2.00000 252 -0.9880 2.00000 253 -0.9794 2.00000 254 -0.9361 2.00000 255 -0.9152 2.00000 256 -0.9065 2.00000 257 -0.8933 2.00000 258 -0.8846 2.00000 259 -0.8846 2.00000 260 -0.8530 2.00000 261 -0.8524 2.00000 262 -0.8372 2.00000 263 -0.8011 2.00000 264 -0.7947 2.00000 265 -0.7947 2.00000 266 -0.7432 2.00000 267 -0.7391 2.00000 268 -0.7271 2.00000 269 -0.7062 2.00000 270 -0.7050 2.00000 271 -0.6812 2.00000 272 -0.6460 2.00000 273 -0.6432 2.00000 274 -0.6027 2.00000 275 -0.5831 2.00000 276 -0.5631 2.00000 277 -0.5534 2.00000 278 -0.5058 2.00000 279 -0.3241 2.00000 280 -0.3140 2.00000 281 5.2365 0.00000 282 5.4090 0.00000 283 5.4357 0.00000 284 6.0222 0.00000 285 6.6139 0.00000 286 6.6520 0.00000 287 6.8632 0.00000 288 6.9191 0.00000 289 7.0223 0.00000 290 7.0629 0.00000 291 7.1319 0.00000 292 7.1594 0.00000 293 7.3169 0.00000 294 7.3215 0.00000 295 7.3590 0.00000 296 7.3846 0.00000 297 7.3861 0.00000 298 7.4396 0.00000 299 7.4438 0.00000 300 7.5378 0.00000 301 7.6223 0.00000 302 7.7063 0.00000 303 7.7435 0.00000 304 7.8189 0.00000 305 7.8250 0.00000 306 7.8418 0.00000 307 7.8917 0.00000 308 7.8949 0.00000 309 7.8958 0.00000 310 7.9903 0.00000 311 8.0111 0.00000 312 8.0278 0.00000 313 8.0619 0.00000 314 8.0668 0.00000 315 8.0993 0.00000 316 8.1118 0.00000 317 8.1595 0.00000 318 8.1600 0.00000 319 8.1626 0.00000 320 8.2609 0.00000 321 8.2809 0.00000 322 8.3310 0.00000 323 8.3957 0.00000 324 8.4372 0.00000 325 8.4438 0.00000 326 8.5118 0.00000 327 8.5265 0.00000 328 8.5352 0.00000 329 8.5539 0.00000 330 8.6120 0.00000 331 8.6769 0.00000 332 8.6850 0.00000 333 8.7206 0.00000 334 8.7441 0.00000 335 8.7447 0.00000 336 8.7704 0.00000 337 8.7835 0.00000 338 8.8020 0.00000 339 8.8095 0.00000 340 8.8431 0.00000 341 8.9124 0.00000 342 8.9508 0.00000 343 8.9535 0.00000 344 9.0223 0.00000 345 9.0256 0.00000 346 9.0717 0.00000 347 9.0889 0.00000 348 9.1392 0.00000 349 9.1765 0.00000 350 9.1798 0.00000 351 9.2318 0.00000 352 9.2472 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9549 2.00000 2 -27.9548 2.00000 3 -27.6929 2.00000 4 -27.6928 2.00000 5 -27.5391 2.00000 6 -27.5390 2.00000 7 -27.5333 2.00000 8 -27.5331 2.00000 9 -23.4122 2.00000 10 -23.4024 2.00000 11 -23.3453 2.00000 12 -23.3419 2.00000 13 -23.1595 2.00000 14 -23.1541 2.00000 15 -23.0970 2.00000 16 -23.0924 2.00000 17 -19.8773 2.00000 18 -19.8317 2.00000 19 -19.8200 2.00000 20 -19.7613 2.00000 21 -19.7494 2.00000 22 -19.7426 2.00000 23 -19.7263 2.00000 24 -19.7248 2.00000 25 -19.6612 2.00000 26 -19.6488 2.00000 27 -19.6182 2.00000 28 -19.6169 2.00000 29 -19.5660 2.00000 30 -19.5541 2.00000 31 -19.5276 2.00000 32 -19.5146 2.00000 33 -19.5108 2.00000 34 -19.4976 2.00000 35 -19.4724 2.00000 36 -19.4676 2.00000 37 -19.2417 2.00000 38 -19.2108 2.00000 39 -19.1708 2.00000 40 -19.1697 2.00000 41 -19.1658 2.00000 42 -19.1634 2.00000 43 -19.1545 2.00000 44 -19.1417 2.00000 45 -19.1352 2.00000 46 -19.1285 2.00000 47 -19.0679 2.00000 48 -19.0657 2.00000 49 -19.0463 2.00000 50 -19.0111 2.00000 51 -19.0028 2.00000 52 -18.9704 2.00000 53 -18.9676 2.00000 54 -18.9597 2.00000 55 -18.9246 2.00000 56 -18.9072 2.00000 57 -18.9072 2.00000 58 -18.9054 2.00000 59 -18.8340 2.00000 60 -18.8179 2.00000 61 -18.7784 2.00000 62 -18.7618 2.00000 63 -13.4081 2.00000 64 -13.4075 2.00000 65 -12.8287 2.00000 66 -12.8232 2.00000 67 -12.7677 2.00000 68 -12.7667 2.00000 69 -12.6788 2.00000 70 -12.6739 2.00000 71 -11.4755 2.00000 72 -11.4748 2.00000 73 -11.4606 2.00000 74 -11.4585 2.00000 75 -11.4310 2.00000 76 -11.4304 2.00000 77 -11.2273 2.00000 78 -11.2259 2.00000 79 -11.2004 2.00000 80 -11.1961 2.00000 81 -11.1844 2.00000 82 -11.1834 2.00000 83 -11.1234 2.00000 84 -11.1122 2.00000 85 -11.0933 2.00000 86 -11.0858 2.00000 87 -11.0589 2.00000 88 -11.0555 2.00000 89 -11.0383 2.00000 90 -11.0335 2.00000 91 -11.0330 2.00000 92 -11.0312 2.00000 93 -11.0185 2.00000 94 -11.0164 2.00000 95 -9.3743 2.00000 96 -9.1839 2.00000 97 -9.1751 2.00000 98 -9.1362 2.00000 99 -8.9869 2.00000 100 -8.9374 2.00000 101 -8.9251 2.00000 102 -8.7672 2.00000 103 -7.8930 2.00000 104 -7.8372 2.00000 105 -7.8120 2.00000 106 -7.6731 2.00000 107 -7.6675 2.00000 108 -7.6485 2.00000 109 -7.5845 2.00000 110 -7.5586 2.00000 111 -7.5382 2.00000 112 -7.5012 2.00000 113 -7.4522 2.00000 114 -7.4387 2.00000 115 -7.4343 2.00000 116 -7.4057 2.00000 117 -7.3425 2.00000 118 -7.3390 2.00000 119 -7.2942 2.00000 120 -7.2925 2.00000 121 -7.2450 2.00000 122 -7.1633 2.00000 123 -7.1348 2.00000 124 -7.0986 2.00000 125 -7.0166 2.00000 126 -6.9046 2.00000 127 -6.8782 2.00000 128 -6.8779 2.00000 129 -6.7309 2.00000 130 -6.7125 2.00000 131 -6.7077 2.00000 132 -6.6388 2.00000 133 -6.5725 2.00000 134 -6.5445 2.00000 135 -6.5251 2.00000 136 -6.4609 2.00000 137 -6.3498 2.00000 138 -6.3330 2.00000 139 -6.3121 2.00000 140 -6.2660 2.00000 141 -6.2600 2.00000 142 -6.1483 2.00000 143 -6.1450 2.00000 144 -6.1211 2.00000 145 -5.9677 2.00000 146 -5.9508 2.00000 147 -5.7506 2.00000 148 -5.7185 2.00000 149 -5.3373 2.00000 150 -5.2542 2.00000 151 -5.1506 2.00000 152 -5.1231 2.00000 153 -4.9580 2.00000 154 -4.9032 2.00000 155 -4.8292 2.00000 156 -4.8207 2.00000 157 -4.7898 2.00000 158 -4.6431 2.00000 159 -4.5652 2.00000 160 -4.5234 2.00000 161 -4.4905 2.00000 162 -4.4612 2.00000 163 -4.4226 2.00000 164 -4.3449 2.00000 165 -4.3010 2.00000 166 -4.2662 2.00000 167 -4.2320 2.00000 168 -4.2093 2.00000 169 -3.7846 2.00000 170 -3.7561 2.00000 171 -3.7451 2.00000 172 -3.5965 2.00000 173 -3.5795 2.00000 174 -3.5425 2.00000 175 -3.4402 2.00000 176 -3.4081 2.00000 177 -3.3985 2.00000 178 -3.3459 2.00000 179 -3.3372 2.00000 180 -3.3192 2.00000 181 -3.3154 2.00000 182 -3.2332 2.00000 183 -3.2106 2.00000 184 -3.2099 2.00000 185 -3.1658 2.00000 186 -3.1619 2.00000 187 -3.1547 2.00000 188 -3.1229 2.00000 189 -3.1060 2.00000 190 -3.0760 2.00000 191 -3.0664 2.00000 192 -3.0651 2.00000 193 -2.9930 2.00000 194 -2.9730 2.00000 195 -2.9325 2.00000 196 -2.9132 2.00000 197 -2.8836 2.00000 198 -2.8505 2.00000 199 -2.8029 2.00000 200 -2.7860 2.00000 201 -2.7113 2.00000 202 -2.6351 2.00000 203 -2.6276 2.00000 204 -2.6185 2.00000 205 -2.6142 2.00000 206 -2.6104 2.00000 207 -2.5557 2.00000 208 -2.5254 2.00000 209 -2.4180 2.00000 210 -2.4032 2.00000 211 -2.2818 2.00000 212 -2.2365 2.00000 213 -2.2226 2.00000 214 -2.1846 2.00000 215 -2.1723 2.00000 216 -2.1538 2.00000 217 -2.1302 2.00000 218 -2.0249 2.00000 219 -2.0102 2.00000 220 -1.9515 2.00000 221 -1.9306 2.00000 222 -1.9096 2.00000 223 -1.8580 2.00000 224 -1.7884 2.00000 225 -1.7476 2.00000 226 -1.7452 2.00000 227 -1.7346 2.00000 228 -1.7239 2.00000 229 -1.5611 2.00000 230 -1.5566 2.00000 231 -1.5221 2.00000 232 -1.5153 2.00000 233 -1.5009 2.00000 234 -1.4656 2.00000 235 -1.3912 2.00000 236 -1.3746 2.00000 237 -1.2755 2.00000 238 -1.2737 2.00000 239 -1.2437 2.00000 240 -1.1834 2.00000 241 -1.1685 2.00000 242 -1.1362 2.00000 243 -1.1259 2.00000 244 -1.1210 2.00000 245 -1.1194 2.00000 246 -1.0766 2.00000 247 -1.0577 2.00000 248 -1.0455 2.00000 249 -1.0391 2.00000 250 -1.0208 2.00000 251 -0.9767 2.00000 252 -0.9762 2.00000 253 -0.9317 2.00000 254 -0.9297 2.00000 255 -0.9247 2.00000 256 -0.9073 2.00000 257 -0.9032 2.00000 258 -0.8958 2.00000 259 -0.8865 2.00000 260 -0.8751 2.00000 261 -0.8473 2.00000 262 -0.8472 2.00000 263 -0.8213 2.00000 264 -0.8190 2.00000 265 -0.8137 2.00000 266 -0.7690 2.00000 267 -0.7532 2.00000 268 -0.7345 2.00000 269 -0.7195 2.00000 270 -0.7047 2.00000 271 -0.6859 2.00000 272 -0.6500 2.00000 273 -0.6330 2.00000 274 -0.6254 2.00000 275 -0.5850 2.00000 276 -0.5645 2.00000 277 -0.5623 2.00000 278 -0.5415 2.00000 279 -0.3232 2.00000 280 -0.3009 2.00000 281 5.2795 0.00000 282 5.4490 0.00000 283 6.2429 0.00000 284 6.2615 0.00000 285 6.3515 0.00000 286 6.4613 0.00000 287 6.6702 0.00000 288 6.8140 0.00000 289 6.8201 0.00000 290 6.8707 0.00000 291 7.0154 0.00000 292 7.0809 0.00000 293 7.1036 0.00000 294 7.1670 0.00000 295 7.2773 0.00000 296 7.2811 0.00000 297 7.3070 0.00000 298 7.3735 0.00000 299 7.3805 0.00000 300 7.6129 0.00000 301 7.6162 0.00000 302 7.6271 0.00000 303 7.7451 0.00000 304 7.7497 0.00000 305 7.7697 0.00000 306 7.8361 0.00000 307 7.8902 0.00000 308 7.9527 0.00000 309 7.9868 0.00000 310 8.0415 0.00000 311 8.0528 0.00000 312 8.0588 0.00000 313 8.0973 0.00000 314 8.1054 0.00000 315 8.1120 0.00000 316 8.2152 0.00000 317 8.2385 0.00000 318 8.2687 0.00000 319 8.2763 0.00000 320 8.2941 0.00000 321 8.3733 0.00000 322 8.4149 0.00000 323 8.4339 0.00000 324 8.4548 0.00000 325 8.4724 0.00000 326 8.4908 0.00000 327 8.5240 0.00000 328 8.5930 0.00000 329 8.5953 0.00000 330 8.6177 0.00000 331 8.6447 0.00000 332 8.7615 0.00000 333 8.7677 0.00000 334 8.7972 0.00000 335 8.8101 0.00000 336 8.8214 0.00000 337 8.8622 0.00000 338 8.8939 0.00000 339 8.8951 0.00000 340 8.9151 0.00000 341 8.9209 0.00000 342 8.9557 0.00000 343 8.9843 0.00000 344 9.0003 0.00000 345 9.0816 0.00000 346 9.1112 0.00000 347 9.1202 0.00000 348 9.1285 0.00000 349 9.1302 0.00000 350 9.1492 0.00000 351 9.2420 0.00000 352 9.2492 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9549 2.00000 2 -27.9549 2.00000 3 -27.6929 2.00000 4 -27.6929 2.00000 5 -27.5390 2.00000 6 -27.5390 2.00000 7 -27.5332 2.00000 8 -27.5332 2.00000 9 -23.4114 2.00000 10 -23.4033 2.00000 11 -23.3462 2.00000 12 -23.3410 2.00000 13 -23.1601 2.00000 14 -23.1536 2.00000 15 -23.0965 2.00000 16 -23.0930 2.00000 17 -19.8765 2.00000 18 -19.8330 2.00000 19 -19.8203 2.00000 20 -19.7609 2.00000 21 -19.7456 2.00000 22 -19.7410 2.00000 23 -19.7294 2.00000 24 -19.7282 2.00000 25 -19.6552 2.00000 26 -19.6525 2.00000 27 -19.6206 2.00000 28 -19.6184 2.00000 29 -19.5608 2.00000 30 -19.5578 2.00000 31 -19.5281 2.00000 32 -19.5148 2.00000 33 -19.5082 2.00000 34 -19.5016 2.00000 35 -19.4702 2.00000 36 -19.4683 2.00000 37 -19.2389 2.00000 38 -19.2128 2.00000 39 -19.1741 2.00000 40 -19.1704 2.00000 41 -19.1662 2.00000 42 -19.1628 2.00000 43 -19.1560 2.00000 44 -19.1412 2.00000 45 -19.1356 2.00000 46 -19.1286 2.00000 47 -19.0649 2.00000 48 -19.0512 2.00000 49 -19.0503 2.00000 50 -19.0276 2.00000 51 -18.9962 2.00000 52 -18.9707 2.00000 53 -18.9671 2.00000 54 -18.9601 2.00000 55 -18.9251 2.00000 56 -18.9081 2.00000 57 -18.9068 2.00000 58 -18.9045 2.00000 59 -18.8337 2.00000 60 -18.8184 2.00000 61 -18.7787 2.00000 62 -18.7618 2.00000 63 -13.4079 2.00000 64 -13.4077 2.00000 65 -12.8261 2.00000 66 -12.8260 2.00000 67 -12.7675 2.00000 68 -12.7669 2.00000 69 -12.6763 2.00000 70 -12.6761 2.00000 71 -11.4755 2.00000 72 -11.4751 2.00000 73 -11.4599 2.00000 74 -11.4592 2.00000 75 -11.4309 2.00000 76 -11.4306 2.00000 77 -11.2267 2.00000 78 -11.2266 2.00000 79 -11.1991 2.00000 80 -11.1985 2.00000 81 -11.1840 2.00000 82 -11.1833 2.00000 83 -11.1184 2.00000 84 -11.1182 2.00000 85 -11.0890 2.00000 86 -11.0890 2.00000 87 -11.0571 2.00000 88 -11.0571 2.00000 89 -11.0366 2.00000 90 -11.0364 2.00000 91 -11.0317 2.00000 92 -11.0316 2.00000 93 -11.0175 2.00000 94 -11.0174 2.00000 95 -9.3750 2.00000 96 -9.1831 2.00000 97 -9.1721 2.00000 98 -9.1300 2.00000 99 -8.9906 2.00000 100 -8.9451 2.00000 101 -8.9264 2.00000 102 -8.7638 2.00000 103 -7.8927 2.00000 104 -7.8401 2.00000 105 -7.8087 2.00000 106 -7.6755 2.00000 107 -7.6733 2.00000 108 -7.6124 2.00000 109 -7.5937 2.00000 110 -7.5739 2.00000 111 -7.5591 2.00000 112 -7.5312 2.00000 113 -7.4455 2.00000 114 -7.4270 2.00000 115 -7.4025 2.00000 116 -7.3755 2.00000 117 -7.3654 2.00000 118 -7.3430 2.00000 119 -7.2892 2.00000 120 -7.2875 2.00000 121 -7.2398 2.00000 122 -7.1752 2.00000 123 -7.1393 2.00000 124 -7.1006 2.00000 125 -7.0224 2.00000 126 -6.8992 2.00000 127 -6.8828 2.00000 128 -6.8684 2.00000 129 -6.7402 2.00000 130 -6.7124 2.00000 131 -6.7057 2.00000 132 -6.6568 2.00000 133 -6.5602 2.00000 134 -6.5543 2.00000 135 -6.5192 2.00000 136 -6.4806 2.00000 137 -6.3366 2.00000 138 -6.3199 2.00000 139 -6.2851 2.00000 140 -6.2848 2.00000 141 -6.2568 2.00000 142 -6.1496 2.00000 143 -6.1447 2.00000 144 -6.1332 2.00000 145 -5.9625 2.00000 146 -5.9550 2.00000 147 -5.7406 2.00000 148 -5.7286 2.00000 149 -5.3109 2.00000 150 -5.2664 2.00000 151 -5.1492 2.00000 152 -5.1473 2.00000 153 -4.9276 2.00000 154 -4.9143 2.00000 155 -4.8631 2.00000 156 -4.8179 2.00000 157 -4.7249 2.00000 158 -4.7059 2.00000 159 -4.5272 2.00000 160 -4.5029 2.00000 161 -4.4986 2.00000 162 -4.4755 2.00000 163 -4.4051 2.00000 164 -4.3921 2.00000 165 -4.3003 2.00000 166 -4.2727 2.00000 167 -4.2326 2.00000 168 -4.2072 2.00000 169 -3.7985 2.00000 170 -3.7568 2.00000 171 -3.7276 2.00000 172 -3.5789 2.00000 173 -3.5717 2.00000 174 -3.5644 2.00000 175 -3.4528 2.00000 176 -3.3973 2.00000 177 -3.3793 2.00000 178 -3.3508 2.00000 179 -3.3357 2.00000 180 -3.3327 2.00000 181 -3.3172 2.00000 182 -3.2240 2.00000 183 -3.2207 2.00000 184 -3.2012 2.00000 185 -3.1775 2.00000 186 -3.1679 2.00000 187 -3.1580 2.00000 188 -3.1110 2.00000 189 -3.0980 2.00000 190 -3.0811 2.00000 191 -3.0703 2.00000 192 -3.0392 2.00000 193 -3.0098 2.00000 194 -2.9510 2.00000 195 -2.9167 2.00000 196 -2.9103 2.00000 197 -2.8912 2.00000 198 -2.8302 2.00000 199 -2.7983 2.00000 200 -2.7862 2.00000 201 -2.7118 2.00000 202 -2.7078 2.00000 203 -2.6363 2.00000 204 -2.6222 2.00000 205 -2.6011 2.00000 206 -2.5749 2.00000 207 -2.5599 2.00000 208 -2.5527 2.00000 209 -2.4089 2.00000 210 -2.3788 2.00000 211 -2.2660 2.00000 212 -2.2559 2.00000 213 -2.1969 2.00000 214 -2.1895 2.00000 215 -2.1850 2.00000 216 -2.1477 2.00000 217 -2.1453 2.00000 218 -2.0325 2.00000 219 -2.0191 2.00000 220 -1.9522 2.00000 221 -1.9388 2.00000 222 -1.8893 2.00000 223 -1.8651 2.00000 224 -1.7871 2.00000 225 -1.7539 2.00000 226 -1.7462 2.00000 227 -1.7423 2.00000 228 -1.7356 2.00000 229 -1.5595 2.00000 230 -1.5529 2.00000 231 -1.5275 2.00000 232 -1.5117 2.00000 233 -1.4705 2.00000 234 -1.4698 2.00000 235 -1.3961 2.00000 236 -1.3698 2.00000 237 -1.2882 2.00000 238 -1.2712 2.00000 239 -1.2391 2.00000 240 -1.1884 2.00000 241 -1.1645 2.00000 242 -1.1369 2.00000 243 -1.1300 2.00000 244 -1.1242 2.00000 245 -1.1079 2.00000 246 -1.0933 2.00000 247 -1.0725 2.00000 248 -1.0283 2.00000 249 -1.0217 2.00000 250 -1.0117 2.00000 251 -0.9858 2.00000 252 -0.9806 2.00000 253 -0.9558 2.00000 254 -0.9510 2.00000 255 -0.9388 2.00000 256 -0.9131 2.00000 257 -0.8844 2.00000 258 -0.8765 2.00000 259 -0.8638 2.00000 260 -0.8634 2.00000 261 -0.8440 2.00000 262 -0.8337 2.00000 263 -0.8126 2.00000 264 -0.8120 2.00000 265 -0.7924 2.00000 266 -0.7825 2.00000 267 -0.7718 2.00000 268 -0.7628 2.00000 269 -0.7180 2.00000 270 -0.6977 2.00000 271 -0.6738 2.00000 272 -0.6735 2.00000 273 -0.6304 2.00000 274 -0.6288 2.00000 275 -0.6130 2.00000 276 -0.5682 2.00000 277 -0.5593 2.00000 278 -0.5055 2.00000 279 -0.3229 2.00000 280 -0.3160 2.00000 281 5.4475 0.00000 282 5.6798 0.00000 283 5.8313 0.00000 284 5.9002 0.00000 285 6.4170 0.00000 286 6.4968 0.00000 287 6.6291 0.00000 288 6.8011 0.00000 289 6.8021 0.00000 290 6.9156 0.00000 291 7.0757 0.00000 292 7.0985 0.00000 293 7.2163 0.00000 294 7.2533 0.00000 295 7.3035 0.00000 296 7.3393 0.00000 297 7.3775 0.00000 298 7.4671 0.00000 299 7.5281 0.00000 300 7.5497 0.00000 301 7.5919 0.00000 302 7.6146 0.00000 303 7.6394 0.00000 304 7.7746 0.00000 305 7.8157 0.00000 306 7.8654 0.00000 307 7.9216 0.00000 308 7.9279 0.00000 309 7.9469 0.00000 310 7.9682 0.00000 311 8.0491 0.00000 312 8.0754 0.00000 313 8.0755 0.00000 314 8.1086 0.00000 315 8.1570 0.00000 316 8.1869 0.00000 317 8.2192 0.00000 318 8.2381 0.00000 319 8.2557 0.00000 320 8.2570 0.00000 321 8.3855 0.00000 322 8.3909 0.00000 323 8.4123 0.00000 324 8.4489 0.00000 325 8.4873 0.00000 326 8.4982 0.00000 327 8.5225 0.00000 328 8.5578 0.00000 329 8.5809 0.00000 330 8.5857 0.00000 331 8.6476 0.00000 332 8.6610 0.00000 333 8.6895 0.00000 334 8.7434 0.00000 335 8.7712 0.00000 336 8.8159 0.00000 337 8.8256 0.00000 338 8.8397 0.00000 339 8.8921 0.00000 340 8.9159 0.00000 341 8.9390 0.00000 342 9.0180 0.00000 343 9.0807 0.00000 344 9.0854 0.00000 345 9.0987 0.00000 346 9.1122 0.00000 347 9.1515 0.00000 348 9.1846 0.00000 349 9.1874 0.00000 350 9.1987 0.00000 351 9.2226 0.00000 352 9.2733 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9549 2.00000 2 -27.9549 2.00000 3 -27.6929 2.00000 4 -27.6928 2.00000 5 -27.5391 2.00000 6 -27.5390 2.00000 7 -27.5333 2.00000 8 -27.5331 2.00000 9 -23.4106 2.00000 10 -23.4041 2.00000 11 -23.3471 2.00000 12 -23.3402 2.00000 13 -23.1606 2.00000 14 -23.1532 2.00000 15 -23.0960 2.00000 16 -23.0935 2.00000 17 -19.8765 2.00000 18 -19.8329 2.00000 19 -19.8213 2.00000 20 -19.7526 2.00000 21 -19.7421 2.00000 22 -19.7414 2.00000 23 -19.7382 2.00000 24 -19.7317 2.00000 25 -19.6550 2.00000 26 -19.6531 2.00000 27 -19.6185 2.00000 28 -19.6169 2.00000 29 -19.5638 2.00000 30 -19.5566 2.00000 31 -19.5289 2.00000 32 -19.5089 2.00000 33 -19.5086 2.00000 34 -19.5075 2.00000 35 -19.4709 2.00000 36 -19.4662 2.00000 37 -19.2359 2.00000 38 -19.2137 2.00000 39 -19.1776 2.00000 40 -19.1763 2.00000 41 -19.1627 2.00000 42 -19.1615 2.00000 43 -19.1578 2.00000 44 -19.1409 2.00000 45 -19.1360 2.00000 46 -19.1287 2.00000 47 -19.0532 2.00000 48 -19.0526 2.00000 49 -19.0518 2.00000 50 -19.0229 2.00000 51 -19.0053 2.00000 52 -18.9708 2.00000 53 -18.9663 2.00000 54 -18.9609 2.00000 55 -18.9258 2.00000 56 -18.9090 2.00000 57 -18.9060 2.00000 58 -18.9034 2.00000 59 -18.8331 2.00000 60 -18.8189 2.00000 61 -18.7790 2.00000 62 -18.7616 2.00000 63 -13.4083 2.00000 64 -13.4073 2.00000 65 -12.8284 2.00000 66 -12.8236 2.00000 67 -12.7685 2.00000 68 -12.7657 2.00000 69 -12.6787 2.00000 70 -12.6737 2.00000 71 -11.4754 2.00000 72 -11.4753 2.00000 73 -11.4613 2.00000 74 -11.4578 2.00000 75 -11.4308 2.00000 76 -11.4306 2.00000 77 -11.2274 2.00000 78 -11.2259 2.00000 79 -11.2000 2.00000 80 -11.1971 2.00000 81 -11.1844 2.00000 82 -11.1839 2.00000 83 -11.1238 2.00000 84 -11.1116 2.00000 85 -11.0928 2.00000 86 -11.0869 2.00000 87 -11.0593 2.00000 88 -11.0549 2.00000 89 -11.0385 2.00000 90 -11.0332 2.00000 91 -11.0328 2.00000 92 -11.0317 2.00000 93 -11.0185 2.00000 94 -11.0163 2.00000 95 -9.3755 2.00000 96 -9.1803 2.00000 97 -9.1701 2.00000 98 -9.1228 2.00000 99 -9.0004 2.00000 100 -8.9439 2.00000 101 -8.9325 2.00000 102 -8.7601 2.00000 103 -7.8939 2.00000 104 -7.8412 2.00000 105 -7.8066 2.00000 106 -7.6853 2.00000 107 -7.6579 2.00000 108 -7.6075 2.00000 109 -7.6015 2.00000 110 -7.5970 2.00000 111 -7.5584 2.00000 112 -7.4997 2.00000 113 -7.4461 2.00000 114 -7.4438 2.00000 115 -7.4107 2.00000 116 -7.3958 2.00000 117 -7.3334 2.00000 118 -7.3128 2.00000 119 -7.2930 2.00000 120 -7.2847 2.00000 121 -7.2480 2.00000 122 -7.1964 2.00000 123 -7.1358 2.00000 124 -7.1119 2.00000 125 -7.0135 2.00000 126 -6.8936 2.00000 127 -6.8653 2.00000 128 -6.8647 2.00000 129 -6.7506 2.00000 130 -6.7400 2.00000 131 -6.7007 2.00000 132 -6.6187 2.00000 133 -6.6029 2.00000 134 -6.5893 2.00000 135 -6.5059 2.00000 136 -6.4617 2.00000 137 -6.3185 2.00000 138 -6.2992 2.00000 139 -6.2941 2.00000 140 -6.2905 2.00000 141 -6.2568 2.00000 142 -6.1685 2.00000 143 -6.1487 2.00000 144 -6.1191 2.00000 145 -5.9764 2.00000 146 -5.9384 2.00000 147 -5.7402 2.00000 148 -5.7340 2.00000 149 -5.3191 2.00000 150 -5.2111 2.00000 151 -5.1916 2.00000 152 -5.1435 2.00000 153 -4.9317 2.00000 154 -4.9151 2.00000 155 -4.8780 2.00000 156 -4.8027 2.00000 157 -4.7756 2.00000 158 -4.6409 2.00000 159 -4.5353 2.00000 160 -4.4925 2.00000 161 -4.4896 2.00000 162 -4.4862 2.00000 163 -4.4363 2.00000 164 -4.3901 2.00000 165 -4.2959 2.00000 166 -4.2799 2.00000 167 -4.2265 2.00000 168 -4.2164 2.00000 169 -3.7903 2.00000 170 -3.7556 2.00000 171 -3.7452 2.00000 172 -3.5980 2.00000 173 -3.5656 2.00000 174 -3.5305 2.00000 175 -3.4424 2.00000 176 -3.3726 2.00000 177 -3.3715 2.00000 178 -3.3652 2.00000 179 -3.3564 2.00000 180 -3.3238 2.00000 181 -3.2958 2.00000 182 -3.2611 2.00000 183 -3.2408 2.00000 184 -3.1835 2.00000 185 -3.1611 2.00000 186 -3.1611 2.00000 187 -3.1497 2.00000 188 -3.1314 2.00000 189 -3.0884 2.00000 190 -3.0760 2.00000 191 -3.0579 2.00000 192 -3.0464 2.00000 193 -2.9930 2.00000 194 -2.9651 2.00000 195 -2.9359 2.00000 196 -2.9329 2.00000 197 -2.8979 2.00000 198 -2.8167 2.00000 199 -2.8066 2.00000 200 -2.7720 2.00000 201 -2.7081 2.00000 202 -2.6904 2.00000 203 -2.6358 2.00000 204 -2.6305 2.00000 205 -2.5978 2.00000 206 -2.5588 2.00000 207 -2.5570 2.00000 208 -2.5484 2.00000 209 -2.4471 2.00000 210 -2.3653 2.00000 211 -2.2728 2.00000 212 -2.2352 2.00000 213 -2.2112 2.00000 214 -2.1889 2.00000 215 -2.1634 2.00000 216 -2.1605 2.00000 217 -2.1498 2.00000 218 -2.0352 2.00000 219 -2.0208 2.00000 220 -1.9583 2.00000 221 -1.9355 2.00000 222 -1.8986 2.00000 223 -1.8672 2.00000 224 -1.7830 2.00000 225 -1.7743 2.00000 226 -1.7491 2.00000 227 -1.7453 2.00000 228 -1.7333 2.00000 229 -1.5526 2.00000 230 -1.5524 2.00000 231 -1.5314 2.00000 232 -1.5080 2.00000 233 -1.4691 2.00000 234 -1.4554 2.00000 235 -1.3861 2.00000 236 -1.3663 2.00000 237 -1.2770 2.00000 238 -1.2728 2.00000 239 -1.2287 2.00000 240 -1.2262 2.00000 241 -1.1755 2.00000 242 -1.1631 2.00000 243 -1.1366 2.00000 244 -1.1358 2.00000 245 -1.1131 2.00000 246 -1.1104 2.00000 247 -1.0304 2.00000 248 -1.0279 2.00000 249 -1.0250 2.00000 250 -1.0151 2.00000 251 -0.9907 2.00000 252 -0.9533 2.00000 253 -0.9307 2.00000 254 -0.9246 2.00000 255 -0.9196 2.00000 256 -0.9095 2.00000 257 -0.8923 2.00000 258 -0.8922 2.00000 259 -0.8906 2.00000 260 -0.8575 2.00000 261 -0.8539 2.00000 262 -0.8346 2.00000 263 -0.8161 2.00000 264 -0.8019 2.00000 265 -0.7919 2.00000 266 -0.7914 2.00000 267 -0.7638 2.00000 268 -0.7371 2.00000 269 -0.7300 2.00000 270 -0.7084 2.00000 271 -0.6765 2.00000 272 -0.6463 2.00000 273 -0.6429 2.00000 274 -0.6382 2.00000 275 -0.6235 2.00000 276 -0.5953 2.00000 277 -0.5483 2.00000 278 -0.4996 2.00000 279 -0.3195 2.00000 280 -0.3123 2.00000 281 5.5417 0.00000 282 5.6972 0.00000 283 5.9657 0.00000 284 6.0329 0.00000 285 6.0822 0.00000 286 6.2096 0.00000 287 6.4470 0.00000 288 6.6919 0.00000 289 6.9923 0.00000 290 7.0172 0.00000 291 7.1792 0.00000 292 7.1883 0.00000 293 7.2244 0.00000 294 7.3465 0.00000 295 7.3600 0.00000 296 7.3855 0.00000 297 7.3940 0.00000 298 7.4091 0.00000 299 7.4553 0.00000 300 7.5829 0.00000 301 7.5993 0.00000 302 7.6786 0.00000 303 7.7678 0.00000 304 7.7755 0.00000 305 7.8139 0.00000 306 7.8555 0.00000 307 7.8570 0.00000 308 7.9032 0.00000 309 7.9747 0.00000 310 8.0085 0.00000 311 8.0095 0.00000 312 8.0917 0.00000 313 8.1140 0.00000 314 8.1343 0.00000 315 8.1479 0.00000 316 8.1601 0.00000 317 8.1971 0.00000 318 8.2600 0.00000 319 8.2748 0.00000 320 8.2818 0.00000 321 8.3172 0.00000 322 8.3582 0.00000 323 8.3846 0.00000 324 8.4093 0.00000 325 8.4395 0.00000 326 8.4543 0.00000 327 8.4734 0.00000 328 8.5323 0.00000 329 8.5739 0.00000 330 8.5796 0.00000 331 8.6078 0.00000 332 8.6446 0.00000 333 8.7139 0.00000 334 8.7613 0.00000 335 8.7899 0.00000 336 8.8070 0.00000 337 8.8293 0.00000 338 8.8498 0.00000 339 8.8791 0.00000 340 8.9022 0.00000 341 8.9410 0.00000 342 8.9559 0.00000 343 8.9842 0.00000 344 9.0825 0.00000 345 9.0871 0.00000 346 9.1505 0.00000 347 9.1795 0.00000 348 9.2329 0.00000 349 9.2501 0.00000 350 9.2840 0.00000 351 9.2988 0.00000 352 9.3022 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.159 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.159 -2.166 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.717 0.000 -0.000 -16.472 0.000 -0.000 -0.001 -0.001 0.000 -16.720 0.002 0.000 -16.474 0.002 -0.001 -0.002 -0.000 0.002 -16.719 -0.000 0.002 -16.474 0.000 0.000 -16.472 0.000 -0.000 -16.222 0.000 -0.000 -0.001 -0.001 0.000 -16.474 0.002 0.000 -16.225 0.002 -0.001 -0.002 -0.000 0.002 -16.474 -0.000 0.002 -16.225 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.014 -0.030 0.000 0.014 0.030 0.000 0.000 0.001 -0.001 0.001 -0.006 0.226 0.000 0.078 0.028 0.000 -0.068 -0.012 0.000 0.000 0.001 0.000 -0.001 0.000 0.000 3.449 0.000 0.000 -1.417 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.014 0.078 0.000 3.273 0.032 0.000 -1.278 -0.018 0.000 0.000 0.032 -0.014 -0.005 -0.030 0.028 0.000 0.032 3.283 0.000 -0.017 -1.280 0.000 0.000 -0.022 -0.010 -0.006 0.000 0.000 -1.417 0.000 0.000 1.397 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.014 -0.068 0.000 -1.278 -0.017 0.000 1.293 0.003 0.000 0.000 -0.026 0.015 0.005 0.030 -0.012 0.000 -0.018 -1.280 0.000 0.003 1.287 0.000 0.000 0.017 0.009 0.008 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.001 0.000 0.032 -0.022 0.000 -0.026 0.017 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.014 -0.010 0.000 0.015 0.009 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.005 -0.006 0.000 0.005 0.008 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3003761 Edisp (eV): -12.76702 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.43342 1163.43342 1163.43342 Ewald -5526.51120 -8382.74826 -7224.41034 0.00000 -0.00000 387.44807 Hartree 5751.85966 3849.81226 4361.27011 -0.00002 0.00002 253.13716 E(xc) -2509.70321 -2514.15800 -2510.53980 0.00014 0.00003 1.28428 Local -8524.39359 -3972.95826 -5424.21574 0.00186 -0.00001 -615.58946 n-local -688.10950 -697.08936 -687.19491 -0.01481 -0.00035 -2.02439 augment 157.49558 170.61899 155.54167 -0.00149 -0.00021 -0.63147 Kinetic 10188.86521 10398.13869 10179.32992 0.06343 0.00161 -23.97199 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.93307 -15.08749 -13.73846 -0.00000 0.00000 0.39424 ------------------------------------------------------------------------------------- Total -0.99669 -0.03801 -0.52412 0.00000 0.00000 0.04644 in kB -1.07594 -0.04103 -0.56579 0.00000 0.00000 0.05013 external pressure = -0.56 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.17 direct lattice vectors reciprocal lattice vectors 19.779801448 0.000000000 -0.102011722 0.050580508 -0.062783679 0.004630917 9.889900724 7.963853141 -0.051005861 0.000000000 0.125567358 0.000000000 -0.863032940 0.000000000 9.426349922 0.000547381 0.000000000 0.106135717 length of vectors 19.780064502 12.697861819 9.465775125 0.080756570 0.125567358 0.106137129 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.129E+03 0.112E-04 0.475E+02 0.128E+03 0.212E-12 -.479E+02 0.701E+00 0.000E+00 0.414E+00 -.137E-02 -.131E-05 0.798E-03 0.129E+03 -.112E-04 -.475E+02 -.128E+03 -.199E-11 0.479E+02 -.701E+00 0.000E+00 -.414E+00 0.137E-02 0.131E-05 -.798E-03 -.134E+03 0.255E-05 0.607E+02 0.134E+03 0.770E-11 -.606E+02 0.390E+00 0.000E+00 -.824E-01 0.900E-04 0.931E-06 0.209E-02 0.134E+03 -.255E-05 -.607E+02 -.134E+03 -.927E-11 0.606E+02 -.390E+00 0.000E+00 0.824E-01 -.900E-04 -.931E-06 -.209E-02 -.384E+02 -.761E+02 -.652E+02 0.379E+02 0.754E+02 0.658E+02 0.403E+00 0.605E+00 -.408E+00 -.146E-02 0.267E-02 -.331E-02 0.384E+02 -.761E+02 0.652E+02 -.379E+02 0.754E+02 -.658E+02 -.403E+00 0.605E+00 0.408E+00 0.146E-02 0.267E-02 0.331E-02 0.384E+02 0.761E+02 0.652E+02 -.379E+02 -.754E+02 -.658E+02 -.403E+00 -.605E+00 0.408E+00 0.146E-02 -.267E-02 0.331E-02 -.384E+02 0.761E+02 -.652E+02 0.379E+02 -.754E+02 0.658E+02 0.403E+00 -.605E+00 -.408E+00 -.146E-02 -.267E-02 -.331E-02 -.723E-12 0.237E-13 -.221E-11 -.774E-13 -.253E-12 0.133E-12 0.118E-28 0.000E+00 0.000E+00 -.522E-12 -.736E-12 0.598E-12 0.341E-14 0.970E-13 0.878E-14 0.937E-12 -.955E-12 -.804E-12 -.505E-28 0.000E+00 -.404E-27 0.673E-12 0.313E-12 0.766E-12 -.564E-13 -.241E-13 -.316E-13 -.351E-12 -.427E-12 0.128E-12 -.316E-28 0.000E+00 0.000E+00 -.323E-12 -.285E-12 0.711E-12 -.520E-12 -.455E-12 0.186E-11 0.337E-12 0.269E-12 0.347E-13 0.379E-28 0.000E+00 -.202E-27 0.730E-12 0.249E-13 0.650E-12 -.127E+01 0.654E+00 0.125E+01 0.119E+01 -.549E+00 -.147E+01 0.726E-01 -.827E-01 0.255E+00 -.591E-04 0.712E-05 0.110E-02 0.127E+01 0.654E+00 -.125E+01 -.119E+01 -.549E+00 0.147E+01 -.726E-01 -.827E-01 -.255E+00 0.595E-04 0.721E-05 -.110E-02 0.127E+01 -.654E+00 -.125E+01 -.119E+01 0.549E+00 0.147E+01 -.726E-01 0.827E-01 -.255E+00 0.591E-04 -.712E-05 -.110E-02 -.127E+01 -.654E+00 0.125E+01 0.119E+01 0.549E+00 -.147E+01 0.726E-01 0.827E-01 0.255E+00 -.595E-04 -.721E-05 0.110E-02 -.539E+02 0.216E+01 -.339E+01 0.526E+02 -.378E+01 0.392E+01 0.115E+01 0.165E+01 -.586E+00 -.251E-02 -.179E-04 -.540E-03 0.539E+02 0.216E+01 0.339E+01 -.526E+02 -.378E+01 -.392E+01 -.115E+01 0.165E+01 0.586E+00 0.251E-02 -.175E-04 0.541E-03 0.539E+02 -.216E+01 0.339E+01 -.526E+02 0.378E+01 -.392E+01 -.115E+01 -.165E+01 0.586E+00 0.251E-02 0.179E-04 0.540E-03 -.539E+02 -.216E+01 -.339E+01 0.526E+02 0.378E+01 0.392E+01 0.115E+01 -.165E+01 -.586E+00 -.251E-02 0.175E-04 -.541E-03 0.520E+02 0.400E+01 0.107E+02 -.547E+02 -.245E+01 -.109E+02 0.250E+01 -.153E+01 0.132E+00 -.159E-02 -.123E-02 -.127E-02 -.520E+02 0.400E+01 -.107E+02 0.547E+02 -.245E+01 0.109E+02 -.250E+01 -.153E+01 -.132E+00 0.159E-02 -.123E-02 0.127E-02 -.520E+02 -.400E+01 -.107E+02 0.547E+02 0.245E+01 0.109E+02 -.250E+01 0.153E+01 -.132E+00 0.159E-02 0.123E-02 0.127E-02 0.520E+02 -.400E+01 0.107E+02 -.547E+02 0.245E+01 -.109E+02 0.250E+01 0.153E+01 0.132E+00 -.159E-02 0.123E-02 -.127E-02 0.106E+02 -.490E-05 -.475E+02 -.109E+02 -.362E-11 0.477E+02 0.303E+00 0.542E-19 -.269E+00 0.382E-03 0.100E-05 0.397E-02 -.106E+02 0.490E-05 0.475E+02 0.109E+02 0.175E-11 -.477E+02 -.303E+00 -.542E-19 0.269E+00 -.382E-03 -.100E-05 -.397E-02 0.327E+02 -.781E-05 0.664E+02 -.333E+02 -.720E-11 -.669E+02 0.604E+00 0.000E+00 0.565E+00 0.306E-03 0.426E-06 0.116E-02 -.327E+02 0.781E-05 -.664E+02 0.333E+02 0.310E-11 0.669E+02 -.604E+00 0.000E+00 -.565E+00 -.306E-03 -.426E-06 -.116E-02 0.151E+02 -.771E+02 0.299E+02 -.154E+02 0.772E+02 -.303E+02 0.352E+00 -.601E-01 0.312E+00 -.125E-02 -.451E-03 -.283E-03 -.151E+02 -.771E+02 -.299E+02 0.154E+02 0.772E+02 0.303E+02 -.352E+00 -.601E-01 -.312E+00 0.126E-02 -.449E-03 0.284E-03 -.151E+02 0.771E+02 -.299E+02 0.154E+02 -.772E+02 0.303E+02 -.352E+00 0.601E-01 -.312E+00 0.125E-02 0.451E-03 0.283E-03 0.151E+02 0.771E+02 0.299E+02 -.154E+02 -.772E+02 -.303E+02 0.352E+00 0.601E-01 0.312E+00 -.126E-02 0.449E-03 -.284E-03 0.217E+02 -.219E+03 0.967E+02 -.317E+02 0.255E+03 -.116E+03 0.100E+02 -.360E+02 0.193E+02 0.718E-03 0.651E-03 -.158E-02 -.217E+02 -.219E+03 -.967E+02 0.317E+02 0.255E+03 0.116E+03 -.100E+02 -.360E+02 -.193E+02 -.717E-03 0.650E-03 0.158E-02 -.217E+02 0.219E+03 -.967E+02 0.317E+02 -.255E+03 0.116E+03 -.100E+02 0.360E+02 -.193E+02 -.718E-03 -.651E-03 0.158E-02 0.217E+02 0.219E+03 0.967E+02 -.317E+02 -.255E+03 -.116E+03 0.100E+02 0.360E+02 0.193E+02 0.717E-03 -.650E-03 -.158E-02 0.940E+01 0.227E+03 0.110E+03 -.177E+02 -.264E+03 -.132E+03 0.835E+01 0.365E+02 0.218E+02 -.942E-03 -.173E-02 0.235E-02 -.940E+01 0.227E+03 -.110E+03 0.177E+02 -.264E+03 0.132E+03 -.835E+01 0.365E+02 -.218E+02 0.943E-03 -.173E-02 -.235E-02 -.940E+01 -.227E+03 -.110E+03 0.177E+02 0.264E+03 0.132E+03 -.835E+01 -.365E+02 -.218E+02 0.942E-03 0.173E-02 -.235E-02 0.940E+01 -.227E+03 0.110E+03 -.177E+02 0.264E+03 -.132E+03 0.835E+01 -.365E+02 0.218E+02 -.943E-03 0.173E-02 0.235E-02 0.386E+02 0.691E+01 -.230E+03 -.533E+02 -.764E+01 0.272E+03 0.149E+02 0.699E+00 -.411E+02 -.162E-03 0.642E-03 -.157E-02 -.386E+02 0.691E+01 0.230E+03 0.533E+02 -.764E+01 -.272E+03 -.149E+02 0.699E+00 0.411E+02 0.163E-03 0.642E-03 0.157E-02 -.386E+02 -.691E+01 0.230E+03 0.533E+02 0.764E+01 -.272E+03 -.149E+02 -.699E+00 0.411E+02 0.162E-03 -.642E-03 0.157E-02 0.386E+02 -.691E+01 -.230E+03 -.533E+02 0.764E+01 0.272E+03 0.149E+02 -.699E+00 -.411E+02 -.163E-03 -.642E-03 -.157E-02 -.110E+02 -.198E+03 0.108E+03 0.237E+01 0.232E+03 -.126E+03 0.871E+01 -.339E+02 0.182E+02 -.160E-02 0.171E-02 0.199E-02 0.110E+02 -.198E+03 -.108E+03 -.237E+01 0.232E+03 0.126E+03 -.871E+01 -.339E+02 -.182E+02 0.161E-02 0.171E-02 -.199E-02 0.110E+02 0.198E+03 -.108E+03 -.237E+01 -.232E+03 0.126E+03 -.871E+01 0.339E+02 -.182E+02 0.160E-02 -.171E-02 -.199E-02 -.110E+02 0.198E+03 0.108E+03 0.237E+01 -.232E+03 -.126E+03 0.871E+01 0.339E+02 0.182E+02 -.161E-02 -.171E-02 0.199E-02 0.121E+02 0.196E+03 0.107E+03 -.231E+02 -.228E+03 -.124E+03 0.109E+02 0.319E+02 0.170E+02 0.162E-03 -.123E-02 -.205E-03 -.121E+02 0.196E+03 -.107E+03 0.231E+02 -.228E+03 0.124E+03 -.109E+02 0.319E+02 -.170E+02 -.161E-03 -.123E-02 0.206E-03 -.121E+02 -.196E+03 -.107E+03 0.231E+02 0.228E+03 0.124E+03 -.109E+02 -.319E+02 -.170E+02 -.162E-03 0.123E-02 0.205E-03 0.121E+02 -.196E+03 0.107E+03 -.231E+02 0.228E+03 -.124E+03 0.109E+02 -.319E+02 0.170E+02 0.161E-03 0.123E-02 -.206E-03 0.241E+02 -.231E+00 -.223E+03 -.365E+02 0.720E+00 0.262E+03 0.124E+02 -.467E+00 -.396E+02 0.134E-02 -.176E-02 0.114E-02 -.241E+02 -.231E+00 0.223E+03 0.365E+02 0.720E+00 -.262E+03 -.124E+02 -.467E+00 0.396E+02 -.134E-02 -.176E-02 -.114E-02 -.241E+02 0.231E+00 0.223E+03 0.365E+02 -.720E+00 -.262E+03 -.124E+02 0.467E+00 0.396E+02 -.134E-02 0.176E-02 -.114E-02 0.241E+02 0.231E+00 -.223E+03 -.365E+02 -.720E+00 0.262E+03 0.124E+02 0.467E+00 -.396E+02 0.134E-02 0.176E-02 0.114E-02 -.245E+03 -.475E+02 -.145E+02 0.285E+03 0.538E+02 0.191E+02 -.403E+02 -.632E+01 -.460E+01 -.199E-03 0.284E-03 0.124E-02 0.245E+03 -.475E+02 0.145E+02 -.285E+03 0.538E+02 -.191E+02 0.403E+02 -.632E+01 0.460E+01 0.200E-03 0.285E-03 -.124E-02 0.245E+03 0.475E+02 0.145E+02 -.285E+03 -.538E+02 -.191E+02 0.403E+02 0.632E+01 0.460E+01 0.199E-03 -.284E-03 -.124E-02 -.245E+03 0.475E+02 -.145E+02 0.285E+03 -.538E+02 0.191E+02 -.403E+02 0.632E+01 -.460E+01 -.200E-03 -.285E-03 0.124E-02 -.276E+03 0.211E+02 0.118E+00 0.323E+03 -.229E+02 0.228E+00 -.472E+02 0.172E+01 -.352E+00 -.789E-03 -.521E-03 0.112E-02 0.276E+03 0.211E+02 -.118E+00 -.323E+03 -.229E+02 -.228E+00 0.472E+02 0.172E+01 0.352E+00 0.790E-03 -.522E-03 -.112E-02 0.276E+03 -.211E+02 -.118E+00 -.323E+03 0.229E+02 -.228E+00 0.472E+02 -.172E+01 0.352E+00 0.789E-03 0.521E-03 -.112E-02 -.276E+03 -.211E+02 0.118E+00 0.323E+03 0.229E+02 0.228E+00 -.472E+02 -.172E+01 -.352E+00 -.790E-03 0.522E-03 0.112E-02 -.100E+02 -.966E-05 -.115E+03 -.434E+01 0.250E-11 0.823E+02 0.144E+02 -.542E-19 0.324E+02 -.357E-02 -.336E-06 0.547E-02 0.100E+02 0.966E-05 0.115E+03 0.434E+01 -.107E-10 -.823E+02 -.144E+02 0.542E-19 -.324E+02 0.357E-02 0.336E-06 -.547E-02 0.678E-01 0.678E-05 -.100E+03 -.451E+01 -.332E-11 0.674E+02 0.444E+01 0.000E+00 0.331E+02 0.654E-03 -.404E-06 -.251E-02 -.678E-01 -.678E-05 0.100E+03 0.451E+01 0.167E-11 -.674E+02 -.444E+01 0.000E+00 -.331E+02 -.654E-03 0.404E-06 0.251E-02 0.227E+02 0.522E+02 -.239E+01 -.273E+02 -.196E+02 -.608E+01 0.471E+01 -.326E+02 0.855E+01 -.153E-02 0.734E-03 -.140E-02 -.227E+02 0.522E+02 0.239E+01 0.273E+02 -.196E+02 0.608E+01 -.471E+01 -.326E+02 -.855E+01 0.153E-02 0.733E-03 0.139E-02 -.227E+02 -.522E+02 0.239E+01 0.273E+02 0.196E+02 0.608E+01 -.471E+01 0.326E+02 -.855E+01 0.153E-02 -.734E-03 0.140E-02 0.227E+02 -.522E+02 -.239E+01 -.273E+02 0.196E+02 -.608E+01 0.471E+01 0.326E+02 0.855E+01 -.153E-02 -.733E-03 -.139E-02 0.201E+02 -.110E+03 0.131E+03 -.574E+02 0.104E+03 -.146E+03 0.374E+02 0.571E+01 0.145E+02 -.445E-03 0.142E-02 0.200E-02 -.201E+02 -.110E+03 -.131E+03 0.574E+02 0.104E+03 0.146E+03 -.374E+02 0.571E+01 -.145E+02 0.446E-03 0.142E-02 -.200E-02 -.201E+02 0.110E+03 -.131E+03 0.574E+02 -.104E+03 0.146E+03 -.374E+02 -.571E+01 -.145E+02 0.445E-03 -.142E-02 -.200E-02 0.201E+02 0.110E+03 0.131E+03 -.574E+02 -.104E+03 -.146E+03 0.374E+02 -.571E+01 0.145E+02 -.446E-03 -.142E-02 0.200E-02 0.237E+02 0.104E+03 0.102E+03 -.598E+02 -.907E+02 -.103E+03 0.362E+02 -.131E+02 0.956E+00 0.193E-02 -.899E-03 -.594E-02 -.237E+02 0.104E+03 -.102E+03 0.598E+02 -.907E+02 0.103E+03 -.362E+02 -.131E+02 -.956E+00 -.193E-02 -.899E-03 0.594E-02 -.237E+02 -.104E+03 -.102E+03 0.598E+02 0.907E+02 0.103E+03 -.362E+02 0.131E+02 -.956E+00 -.193E-02 0.899E-03 0.594E-02 0.237E+02 -.104E+03 0.102E+03 -.598E+02 0.907E+02 -.103E+03 0.362E+02 0.131E+02 0.956E+00 0.193E-02 0.899E-03 -.594E-02 -.210E+02 0.322E+02 -.260E+02 0.433E+02 -.106E+02 0.385E+02 -.223E+02 -.216E+02 -.125E+02 0.636E-03 -.167E-02 0.227E-02 0.210E+02 0.322E+02 0.260E+02 -.433E+02 -.106E+02 -.385E+02 0.223E+02 -.216E+02 0.125E+02 -.636E-03 -.167E-02 -.226E-02 0.210E+02 -.322E+02 0.260E+02 -.433E+02 0.106E+02 -.385E+02 0.223E+02 0.216E+02 0.125E+02 -.636E-03 0.167E-02 -.227E-02 -.210E+02 -.322E+02 -.260E+02 0.433E+02 0.106E+02 0.385E+02 -.223E+02 0.216E+02 -.125E+02 0.636E-03 0.167E-02 0.226E-02 0.305E+02 0.526E-05 -.527E+02 -.586E+02 0.113E-11 0.300E+02 0.281E+02 0.000E+00 0.227E+02 0.199E-03 -.711E-06 -.451E-02 -.305E+02 -.526E-05 0.527E+02 0.586E+02 -.228E-11 -.300E+02 -.281E+02 0.000E+00 -.227E+02 -.199E-03 0.711E-06 0.451E-02 -.728E+02 -.579E-05 -.346E+02 0.805E+02 0.330E-14 0.360E+02 -.779E+01 0.212E-21 -.138E+01 -.554E-04 -.720E-07 0.622E-03 0.728E+02 0.579E-05 0.346E+02 -.805E+02 -.137E-11 -.360E+02 0.779E+01 -.212E-21 0.138E+01 0.554E-04 0.720E-07 -.622E-03 0.300E+02 -.131E-05 -.925E+02 -.339E+02 0.488E-12 0.100E+03 0.382E+01 0.000E+00 -.755E+01 0.737E-04 0.522E-07 0.259E-03 -.300E+02 0.131E-05 0.925E+02 0.339E+02 -.116E-11 -.100E+03 -.382E+01 0.000E+00 0.755E+01 -.737E-04 -.522E-07 -.259E-03 -.534E+02 -.277E-05 -.366E+02 0.601E+02 -.130E-12 0.395E+02 -.673E+01 0.000E+00 -.283E+01 -.295E-04 -.112E-06 -.365E-03 0.534E+02 0.277E-05 0.366E+02 -.601E+02 -.124E-12 -.395E+02 0.673E+01 0.000E+00 0.283E+01 0.295E-04 0.112E-06 0.365E-03 0.473E+02 0.910E-06 -.877E+02 -.524E+02 -.795E-12 0.943E+02 0.509E+01 -.847E-21 -.666E+01 0.198E-03 -.315E-07 -.492E-03 -.473E+02 -.910E-06 0.877E+02 0.524E+02 0.424E-12 -.943E+02 -.509E+01 0.847E-21 0.666E+01 -.198E-03 0.315E-07 0.492E-03 -.345E+02 0.298E+02 -.478E+02 0.388E+02 -.319E+02 0.530E+02 -.428E+01 0.214E+01 -.510E+01 -.278E-03 0.133E-03 -.503E-03 0.345E+02 0.298E+02 0.478E+02 -.388E+02 -.319E+02 -.530E+02 0.428E+01 0.214E+01 0.510E+01 0.278E-03 0.133E-03 0.503E-03 0.345E+02 -.298E+02 0.478E+02 -.388E+02 0.319E+02 -.530E+02 0.428E+01 -.214E+01 0.510E+01 0.278E-03 -.133E-03 0.503E-03 -.345E+02 -.298E+02 -.478E+02 0.388E+02 0.319E+02 0.530E+02 -.428E+01 -.214E+01 -.510E+01 -.278E-03 -.133E-03 -.503E-03 0.408E+02 0.639E+02 0.222E+02 -.450E+02 -.699E+02 -.244E+02 0.421E+01 0.594E+01 0.220E+01 -.303E-03 -.633E-04 -.409E-03 -.408E+02 0.639E+02 -.222E+02 0.450E+02 -.699E+02 0.244E+02 -.421E+01 0.594E+01 -.220E+01 0.303E-03 -.635E-04 0.409E-03 -.408E+02 -.639E+02 -.222E+02 0.450E+02 0.699E+02 0.244E+02 -.421E+01 -.594E+01 -.220E+01 0.303E-03 0.633E-04 0.409E-03 0.408E+02 -.639E+02 0.222E+02 -.450E+02 0.699E+02 -.244E+02 0.421E+01 -.594E+01 0.220E+01 -.303E-03 0.635E-04 -.409E-03 -.608E+02 -.159E+02 0.488E+02 0.674E+02 0.151E+02 -.529E+02 -.668E+01 0.838E+00 0.419E+01 -.670E-04 0.168E-03 0.184E-03 0.608E+02 -.159E+02 -.488E+02 -.674E+02 0.151E+02 0.529E+02 0.668E+01 0.838E+00 -.419E+01 0.672E-04 0.168E-03 -.184E-03 0.608E+02 0.159E+02 -.488E+02 -.674E+02 -.151E+02 0.529E+02 0.668E+01 -.838E+00 -.419E+01 0.670E-04 -.168E-03 -.184E-03 -.608E+02 0.159E+02 0.488E+02 0.674E+02 -.151E+02 -.529E+02 -.668E+01 -.838E+00 0.419E+01 -.672E-04 -.168E-03 0.184E-03 -.272E+02 -.478E+02 -.244E+02 0.293E+02 0.514E+02 0.310E+02 -.209E+01 -.374E+01 -.662E+01 -.215E-03 0.279E-03 0.314E-03 0.272E+02 -.478E+02 0.244E+02 -.293E+02 0.514E+02 -.310E+02 0.209E+01 -.374E+01 0.662E+01 0.215E-03 0.279E-03 -.314E-03 0.272E+02 0.478E+02 0.244E+02 -.293E+02 -.514E+02 -.310E+02 0.209E+01 0.374E+01 0.662E+01 0.215E-03 -.279E-03 -.314E-03 -.272E+02 0.478E+02 -.244E+02 0.293E+02 -.514E+02 0.310E+02 -.209E+01 0.374E+01 -.662E+01 -.215E-03 -.279E-03 0.314E-03 -.482E+02 0.275E+02 0.659E+02 0.533E+02 -.279E+02 -.724E+02 -.514E+01 0.430E+00 0.653E+01 0.259E-04 -.337E-03 -.509E-03 0.482E+02 0.275E+02 -.659E+02 -.533E+02 -.279E+02 0.724E+02 0.514E+01 0.430E+00 -.653E+01 -.257E-04 -.337E-03 0.509E-03 0.482E+02 -.275E+02 -.659E+02 -.533E+02 0.279E+02 0.724E+02 0.514E+01 -.430E+00 -.653E+01 -.259E-04 0.337E-03 0.509E-03 -.482E+02 -.275E+02 0.659E+02 0.533E+02 0.279E+02 -.724E+02 -.514E+01 -.430E+00 0.653E+01 0.257E-04 0.337E-03 -.509E-03 -.332E+02 0.515E+02 -.229E+02 0.361E+02 -.555E+02 0.289E+02 -.301E+01 0.410E+01 -.609E+01 0.609E-04 -.512E-03 -.367E-03 0.332E+02 0.515E+02 0.229E+02 -.361E+02 -.555E+02 -.289E+02 0.301E+01 0.410E+01 0.609E+01 -.609E-04 -.512E-03 0.367E-03 0.332E+02 -.515E+02 0.229E+02 -.361E+02 0.555E+02 -.289E+02 0.301E+01 -.410E+01 0.609E+01 -.609E-04 0.512E-03 0.367E-03 -.332E+02 -.515E+02 -.229E+02 0.361E+02 0.555E+02 0.289E+02 -.301E+01 -.410E+01 -.609E+01 0.609E-04 0.512E-03 -.367E-03 -.551E+00 0.807E+02 -.247E+01 0.103E+01 -.885E+02 0.185E+01 -.484E+00 0.771E+01 0.619E+00 -.421E-04 -.109E-03 0.276E-03 0.551E+00 0.807E+02 0.247E+01 -.103E+01 -.885E+02 -.185E+01 0.484E+00 0.771E+01 -.619E+00 0.421E-04 -.109E-03 -.276E-03 0.551E+00 -.807E+02 0.247E+01 -.103E+01 0.885E+02 -.185E+01 0.484E+00 -.771E+01 -.619E+00 0.421E-04 0.109E-03 -.276E-03 -.551E+00 -.807E+02 -.247E+01 0.103E+01 0.885E+02 0.185E+01 -.484E+00 -.771E+01 0.619E+00 -.421E-04 0.109E-03 0.276E-03 0.449E+02 -.134E+02 0.215E+02 -.517E+02 0.153E+02 -.253E+02 0.675E+01 -.199E+01 0.372E+01 0.159E-03 -.221E-03 0.396E-03 -.449E+02 -.134E+02 -.215E+02 0.517E+02 0.153E+02 0.253E+02 -.675E+01 -.199E+01 -.372E+01 -.159E-03 -.221E-03 -.396E-03 -.449E+02 0.134E+02 -.215E+02 0.517E+02 -.153E+02 0.253E+02 -.675E+01 0.199E+01 -.372E+01 -.159E-03 0.221E-03 -.396E-03 0.449E+02 0.134E+02 0.215E+02 -.517E+02 -.153E+02 -.253E+02 0.675E+01 0.199E+01 0.372E+01 0.159E-03 0.221E-03 0.396E-03 -.598E+02 -.491E-06 0.146E+02 0.669E+02 0.466E-12 -.170E+02 -.706E+01 0.169E-20 0.239E+01 -.296E-03 -.142E-06 -.320E-03 0.598E+02 0.491E-06 -.146E+02 -.669E+02 -.620E-12 0.170E+02 0.706E+01 -.169E-20 -.239E+01 0.296E-03 0.142E-06 0.320E-03 0.122E+02 0.434E-06 -.793E+02 -.126E+02 -.183E-12 0.875E+02 0.390E+00 0.000E+00 -.810E+01 0.541E-04 -.103E-06 -.426E-03 -.122E+02 -.434E-06 0.793E+02 0.126E+02 -.580E-13 -.875E+02 -.390E+00 0.000E+00 0.810E+01 -.541E-04 0.103E-06 0.426E-03 ----------------------------------------------------------------------------------------------- -.602E-10 -.826E-10 -.433E-09 0.533E-14 0.603E-12 0.867E-12 0.622E-14 0.155E-14 0.195E-13 -.336E-11 -.144E-10 0.375E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42248 0.00000 3.92792 0.002379 0.000000 0.001545 5.49429 0.00000 5.39642 -0.002379 0.000000 -0.001545 2.94760 0.00000 8.67423 0.015549 0.000000 -0.001421 15.96917 0.00000 0.65011 -0.015549 0.000000 0.001421 22.90955 4.95000 7.80995 0.000928 -0.018281 0.018749 15.78702 4.95000 1.41238 -0.000928 -0.018281 -0.018749 5.89712 3.01385 1.46338 -0.000928 0.018281 -0.018749 13.01965 3.01385 7.86096 0.000928 0.018281 0.018749 9.45838 0.00000 4.66217 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.51343 3.98193 4.68767 0.000000 0.000000 0.000000 14.40333 3.98193 4.63667 0.000000 0.000000 0.000000 19.60117 4.00880 2.22185 -0.006281 0.008555 0.049528 19.09540 4.00880 7.00047 0.006281 0.008555 -0.049528 9.20550 3.95506 7.05148 0.006281 -0.008555 -0.049528 9.71127 3.95506 2.27286 -0.006281 -0.008555 0.049528 21.24209 5.26120 4.74686 -0.069311 0.014258 -0.038483 17.45448 5.26120 4.47546 0.069311 0.014258 0.038483 7.56458 2.70266 4.52647 0.069311 -0.014258 0.038483 11.35218 2.70266 4.79787 -0.069311 -0.014258 -0.038483 16.99204 2.73598 9.24082 -0.164693 0.007534 -0.047628 21.70453 2.73598 -0.01850 0.164693 0.007534 0.047628 11.81463 5.22787 0.03251 0.164693 -0.007534 0.047628 7.10214 5.22787 9.29183 -0.164693 -0.007534 -0.047628 3.94927 0.00000 2.48903 -0.041348 0.000000 -0.017251 14.96750 0.00000 6.83531 0.041348 0.000000 0.017251 2.18615 0.00000 5.55962 0.023553 0.000000 0.046028 16.73062 0.00000 3.76472 -0.023553 0.000000 -0.046028 23.32671 6.17599 1.20344 -0.000068 -0.000682 -0.006359 15.36986 6.17599 8.01889 0.000068 -0.000682 0.006359 5.47995 1.78787 8.06989 0.000068 0.000682 0.006359 13.43681 1.78787 1.25444 -0.000068 0.000682 -0.006359 20.37467 3.87347 8.57211 -0.057402 0.005059 -0.033164 18.32190 3.87347 0.65021 0.057402 0.005059 0.033164 8.43200 4.09038 0.70122 0.057402 -0.005059 0.033164 10.48477 4.09038 8.62312 -0.057402 -0.005059 -0.033164 20.84252 4.13661 3.87150 0.037911 -0.017450 0.018166 17.85405 4.13661 5.35082 -0.037911 -0.017450 -0.018166 7.96415 3.82725 5.40183 -0.037911 0.017450 -0.018166 10.95262 3.82725 3.92251 0.037911 0.017450 0.018166 20.64440 5.10463 6.08550 0.012876 -0.010674 0.033985 18.05217 5.10463 3.13682 -0.012876 -0.010674 -0.033985 8.16226 2.85922 3.18783 -0.012876 0.010674 -0.033985 10.75450 2.85922 6.13651 0.012876 0.010674 0.033985 20.80285 6.55608 4.12365 0.041820 0.024441 0.035790 17.89372 6.55608 5.09868 -0.041820 0.024441 -0.035790 8.00382 1.40778 5.14968 -0.041820 -0.024441 -0.035790 10.91295 1.40778 4.17465 0.041820 -0.024441 0.035790 20.31482 1.45174 8.81035 -0.034193 -0.041721 -0.016132 18.38175 1.45174 0.41197 0.034193 -0.041721 0.016132 8.49185 6.51211 0.46298 0.034193 0.041721 0.016132 10.42492 6.51211 8.86136 -0.034193 0.041721 -0.016132 21.18078 2.91222 1.36590 -0.030899 0.009621 -0.012116 17.51579 2.91222 7.85643 0.030899 0.009621 0.012116 7.62589 5.05163 7.90744 0.030899 -0.009621 0.012116 11.29088 5.05163 1.41690 -0.030899 -0.009621 -0.012116 22.72710 5.33167 4.87151 0.020306 0.012442 -0.019883 15.96947 5.33167 4.35082 -0.020306 0.012442 0.019883 6.07957 2.63219 4.40183 -0.020306 -0.012442 0.019883 12.83720 2.63219 4.92251 0.020306 -0.012442 -0.019883 3.39496 2.67766 0.08364 -0.049872 -0.024896 0.029723 15.52181 2.67766 9.24070 0.049872 -0.024896 -0.029723 25.41171 5.28619 9.18969 0.049872 0.024896 -0.029723 13.28486 5.28619 0.03264 -0.049872 0.024896 0.029723 0.79175 0.00000 1.91850 0.072177 0.000000 0.079350 18.12502 0.00000 7.40583 -0.072177 0.000000 -0.079350 9.98138 0.00000 6.61597 -0.004804 0.000000 0.057084 8.93539 0.00000 2.70837 0.004804 0.000000 -0.057084 3.57112 2.71226 6.01807 0.018360 -0.030727 0.054370 15.34564 2.71226 3.30627 -0.018360 -0.030727 -0.054370 25.23554 5.25159 3.25526 -0.018360 0.030727 -0.054370 13.46103 5.25159 5.96706 0.018360 0.030727 0.054370 20.32428 5.80706 1.46658 0.092422 0.005804 0.008348 18.37229 5.80706 7.75575 -0.092422 0.005804 -0.008348 8.48239 2.15679 7.80675 -0.092422 -0.005804 -0.008348 10.43438 2.15679 1.51758 0.092422 -0.005804 0.008348 19.76581 2.21331 6.18722 0.058371 -0.030196 -0.009378 18.93076 2.21331 3.03511 -0.058371 -0.030196 0.009378 9.04086 5.75054 3.08611 -0.058371 0.030196 0.009378 9.87591 5.75054 6.23822 0.058371 0.030196 -0.009378 3.62260 3.00575 3.12800 -0.020245 -0.022360 -0.005089 15.29417 3.00575 6.19634 0.020245 -0.022360 0.005089 25.18407 4.95810 6.14534 0.020245 0.022360 0.005089 13.51250 4.95810 3.07699 -0.020245 0.022360 -0.005089 12.19941 0.00000 7.94178 0.046903 0.000000 0.028929 6.71736 0.00000 1.38256 -0.046903 0.000000 -0.028929 1.76060 0.00000 2.10369 -0.092575 0.000000 -0.074547 17.15617 0.00000 7.22065 0.092575 0.000000 0.074547 0.36297 0.00000 2.79072 -0.059071 0.000000 0.017949 18.55380 0.00000 6.53362 0.059071 0.000000 -0.017949 10.89730 0.00000 7.01715 -0.023868 0.000000 0.035825 8.01947 0.00000 2.30719 0.023868 0.000000 -0.035825 9.39349 0.00000 7.39107 0.021267 0.000000 -0.074683 9.52328 0.00000 1.93326 -0.021267 0.000000 0.074683 4.18255 2.38046 6.74651 -0.018860 0.052589 -0.001140 14.73422 2.38046 2.57783 0.018860 0.052589 0.001140 24.62412 5.58339 2.52682 0.018860 -0.052589 0.001140 14.07245 5.58339 6.69551 -0.018860 -0.052589 -0.001140 3.03441 1.92421 5.74127 0.040053 0.001404 0.018356 15.88235 1.92421 3.58307 -0.040053 0.001404 -0.018356 25.77226 6.03964 3.53207 -0.040053 -0.001404 -0.018356 12.92431 6.03964 5.69026 0.040053 -0.001404 0.018356 21.16807 5.70579 0.96291 -0.101429 0.014525 0.066341 17.52850 5.70579 8.25942 0.101429 0.014525 -0.066341 7.63860 2.25806 8.31042 0.101429 -0.014525 -0.066341 11.27817 2.25806 1.01391 -0.101429 -0.014525 0.066341 20.60642 6.27222 2.29200 -0.037529 -0.082831 0.018115 18.09015 6.27222 6.93033 0.037529 -0.082831 -0.018115 8.20025 1.69163 6.98134 0.037529 0.082831 -0.018115 10.71651 1.69163 2.34300 -0.037529 0.082831 0.018115 20.38712 2.15810 5.43532 -0.055441 0.045469 0.058802 18.30945 2.15810 3.78700 0.055441 0.045469 -0.058802 8.41955 5.80576 3.83801 0.055441 -0.045469 -0.058802 10.49722 5.80576 5.48633 -0.055441 -0.045469 0.058802 20.16300 1.70156 6.93273 -0.049748 0.013369 -0.070721 18.53357 1.70156 2.28960 0.049748 0.013369 0.070721 8.64367 6.26229 2.34060 0.049748 -0.013369 0.070721 10.27310 6.26229 6.98374 -0.049748 -0.013369 -0.070721 3.67667 2.02158 3.04376 0.017249 -0.003969 0.010750 15.24010 2.02158 6.28058 -0.017249 -0.003969 -0.010750 25.13000 5.94227 6.22958 -0.017249 0.003969 -0.010750 13.56657 5.94227 2.99275 0.017249 0.003969 0.010750 22.56300 3.23961 2.56144 -0.007711 -0.019752 0.012163 16.13357 3.23961 6.66088 0.007711 -0.019752 -0.012163 6.24367 4.72425 6.71189 0.007711 0.019752 -0.012163 12.67310 4.72425 2.61245 -0.007711 0.019752 0.012163 13.14882 0.00000 7.65047 0.018791 0.000000 0.003965 5.76795 0.00000 1.67387 -0.018791 0.000000 -0.003965 12.17652 0.00000 8.92357 0.020168 0.000000 -0.019722 6.74025 0.00000 0.40077 -0.020168 0.000000 0.019722 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1093645252 eV energy without entropy= -689.1093645252 energy(sigma->0) = -689.10936453 d Force = 0.3603695E-02[ 0.324E-02, 0.396E-02] d Energy = 0.3764317E-02-0.161E-03 d Force =-0.9188493E+00[-0.915E+00,-0.923E+00] d Ewald =-0.8661036E+00-0.527E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003764 1 .order -0.003758 -0.004139 -0.003377 (g-gl).g = 0.412E-01 g.g = 0.433E-01 gl.gl = 0.207E-01 g(Force) = 0.424E-01 g(Stress)= 0.808E-03 ortho =-0.114E-02 gamma = 1.99560 trial = 0.10101 opt step = 0.40404 (harmonic = 0.54843) maximal distance =0.01283258 next E = -689.116836 (d E = -0.01124) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1136487E-01 (-0.8524270E+00) number of electron 559.9999940 magnetization augmentation part 35.1061019 magnetization free energy = -0.676330982042E+03 energy without entropy= -0.676330982042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1664605E-01 (-0.1980459E-01) number of electron 559.9999940 magnetization augmentation part 35.1096344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9091 0.9091 free energy = -0.676347628087E+03 energy without entropy= -0.676347628087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.9757634E-03 (-0.4121558E-03) number of electron 559.9999940 magnetization augmentation part 35.1085947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 1.1421 1.4447 free energy = -0.676346652324E+03 energy without entropy= -0.676346652324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2448685E-03 (-0.2313259E-03) number of electron 559.9999940 magnetization augmentation part 35.1082185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3282 1.9584 1.0132 1.0132 free energy = -0.676346407456E+03 energy without entropy= -0.676346407456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) :-0.5170936E-05 (-0.3515421E-04) number of electron 559.9999940 magnetization augmentation part 35.1080956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 2.3999 1.0843 1.0843 0.8190 free energy = -0.676346412627E+03 energy without entropy= -0.676346412627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1311401E-04 (-0.8682782E-05) number of electron 559.9999940 magnetization augmentation part 35.1078967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3437 2.4257 1.1424 1.1424 1.0039 1.0039 free energy = -0.676346425741E+03 energy without entropy= -0.676346425741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.2399422E-05 (-0.8782780E-06) number of electron 559.9999940 magnetization augmentation part 35.1078967 magnetization free energy = -0.676346423341E+03 energy without entropy= -0.676346423341E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2246 2 -35.2246 3 -34.9495 4 -34.9495 5 -34.8006 6 -34.8006 7 -34.8006 8 -34.8006 9 -38.8190 10 -39.0122 11 -38.8098 12 -38.8097 13 -38.8276 14 -38.8276 15 -38.8276 16 -38.8276 17 -94.9554 18 -94.9554 19 -94.9554 20 -94.9554 21 -94.7171 22 -94.7171 23 -94.7171 24 -94.7171 25 -93.7336 26 -93.7336 27 -93.2023 28 -93.2023 29 -93.0417 30 -93.0417 31 -93.0417 32 -93.0417 33 -74.3006 34 -74.3006 35 -74.3006 36 -74.3006 37 -74.4761 38 -74.4761 39 -74.4761 40 -74.4761 41 -74.4434 42 -74.4435 43 -74.4434 44 -74.4435 45 -74.6204 46 -74.6203 47 -74.6204 48 -74.6203 49 -74.4756 50 -74.4756 51 -74.4756 52 -74.4756 53 -74.3747 54 -74.3747 55 -74.3747 56 -74.3747 57 -74.5415 58 -74.5415 59 -74.5415 60 -74.5415 61 -74.0452 62 -74.0452 63 -74.0452 64 -74.0452 65 -74.9924 66 -74.9924 67 -74.6220 68 -74.6220 69 -74.9090 70 -74.9090 71 -74.9090 72 -74.9090 73 -74.7654 74 -74.7654 75 -74.7654 76 -74.7654 77 -75.1140 78 -75.1140 79 -75.1140 80 -75.1140 81 -74.9664 82 -74.9664 83 -74.9664 84 -74.9664 85 -74.8955 86 -74.8955 87 -38.4843 88 -38.4843 89 -38.8509 90 -38.8509 91 -37.7767 92 -37.7767 93 -38.7355 94 -38.7355 95 -38.0611 96 -38.0611 97 -38.0611 98 -38.0611 99 -38.3638 100 -38.3639 101 -38.3638 102 -38.3639 103 -38.2076 104 -38.2077 105 -38.2076 106 -38.2077 107 -38.3608 108 -38.3608 109 -38.3608 110 -38.3608 111 -38.8367 112 -38.8367 113 -38.8367 114 -38.8367 115 -38.5721 116 -38.5721 117 -38.5721 118 -38.5721 119 -38.4725 120 -38.4725 121 -38.4725 122 -38.4725 123 -38.2875 124 -38.2875 125 -38.2875 126 -38.2875 127 -38.3899 128 -38.3899 129 -38.5257 130 -38.5257 E-fermi : -0.0085 XC(G=0): -8.6862 alpha+bet : -7.9387 Fermi energy: -0.0085370127 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9501 2.00000 2 -27.9501 2.00000 3 -27.6896 2.00000 4 -27.6895 2.00000 5 -27.5374 2.00000 6 -27.5373 2.00000 7 -27.5317 2.00000 8 -27.5316 2.00000 9 -23.4128 2.00000 10 -23.4030 2.00000 11 -23.3450 2.00000 12 -23.3415 2.00000 13 -23.1545 2.00000 14 -23.1490 2.00000 15 -23.0930 2.00000 16 -23.0885 2.00000 17 -19.8783 2.00000 18 -19.8391 2.00000 19 -19.8284 2.00000 20 -19.7889 2.00000 21 -19.7685 2.00000 22 -19.7409 2.00000 23 -19.7404 2.00000 24 -19.7393 2.00000 25 -19.6612 2.00000 26 -19.6596 2.00000 27 -19.6376 2.00000 28 -19.6141 2.00000 29 -19.5504 2.00000 30 -19.5464 2.00000 31 -19.5453 2.00000 32 -19.5442 2.00000 33 -19.5172 2.00000 34 -19.5138 2.00000 35 -19.4796 2.00000 36 -19.4718 2.00000 37 -19.2536 2.00000 38 -19.2050 2.00000 39 -19.1738 2.00000 40 -19.1728 2.00000 41 -19.1695 2.00000 42 -19.1610 2.00000 43 -19.1512 2.00000 44 -19.1484 2.00000 45 -19.1464 2.00000 46 -19.1361 2.00000 47 -19.0733 2.00000 48 -19.0560 2.00000 49 -19.0509 2.00000 50 -19.0070 2.00000 51 -18.9966 2.00000 52 -18.9596 2.00000 53 -18.9587 2.00000 54 -18.9487 2.00000 55 -18.9037 2.00000 56 -18.8916 2.00000 57 -18.8906 2.00000 58 -18.8853 2.00000 59 -18.8538 2.00000 60 -18.8328 2.00000 61 -18.7955 2.00000 62 -18.7730 2.00000 63 -13.4031 2.00000 64 -13.4015 2.00000 65 -12.8253 2.00000 66 -12.8189 2.00000 67 -12.7790 2.00000 68 -12.7753 2.00000 69 -12.6752 2.00000 70 -12.6725 2.00000 71 -11.4701 2.00000 72 -11.4700 2.00000 73 -11.4549 2.00000 74 -11.4526 2.00000 75 -11.4219 2.00000 76 -11.4219 2.00000 77 -11.2255 2.00000 78 -11.2238 2.00000 79 -11.1962 2.00000 80 -11.1920 2.00000 81 -11.1821 2.00000 82 -11.1815 2.00000 83 -11.1202 2.00000 84 -11.1095 2.00000 85 -11.0922 2.00000 86 -11.0846 2.00000 87 -11.0568 2.00000 88 -11.0544 2.00000 89 -11.0375 2.00000 90 -11.0315 2.00000 91 -11.0314 2.00000 92 -11.0280 2.00000 93 -11.0170 2.00000 94 -11.0160 2.00000 95 -9.4270 2.00000 96 -9.2569 2.00000 97 -9.2303 2.00000 98 -9.0848 2.00000 99 -9.0532 2.00000 100 -8.8414 2.00000 101 -8.8351 2.00000 102 -8.6818 2.00000 103 -7.9443 2.00000 104 -7.7880 2.00000 105 -7.7634 2.00000 106 -7.6934 2.00000 107 -7.6552 2.00000 108 -7.6534 2.00000 109 -7.6140 2.00000 110 -7.5959 2.00000 111 -7.5609 2.00000 112 -7.4937 2.00000 113 -7.4799 2.00000 114 -7.4567 2.00000 115 -7.3866 2.00000 116 -7.3847 2.00000 117 -7.3812 2.00000 118 -7.3546 2.00000 119 -7.3059 2.00000 120 -7.2970 2.00000 121 -7.2625 2.00000 122 -7.2105 2.00000 123 -7.1565 2.00000 124 -7.0419 2.00000 125 -7.0023 2.00000 126 -6.9625 2.00000 127 -6.9461 2.00000 128 -6.8620 2.00000 129 -6.7581 2.00000 130 -6.7357 2.00000 131 -6.6383 2.00000 132 -6.6334 2.00000 133 -6.6186 2.00000 134 -6.5678 2.00000 135 -6.5531 2.00000 136 -6.4626 2.00000 137 -6.3688 2.00000 138 -6.3619 2.00000 139 -6.3255 2.00000 140 -6.2222 2.00000 141 -6.2218 2.00000 142 -6.2000 2.00000 143 -6.0751 2.00000 144 -6.0674 2.00000 145 -5.9581 2.00000 146 -5.9545 2.00000 147 -5.7579 2.00000 148 -5.7201 2.00000 149 -5.3324 2.00000 150 -5.2831 2.00000 151 -5.1711 2.00000 152 -5.1512 2.00000 153 -4.9242 2.00000 154 -4.8907 2.00000 155 -4.8693 2.00000 156 -4.8154 2.00000 157 -4.7897 2.00000 158 -4.6465 2.00000 159 -4.5436 2.00000 160 -4.5373 2.00000 161 -4.5189 2.00000 162 -4.4336 2.00000 163 -4.4115 2.00000 164 -4.3443 2.00000 165 -4.3269 2.00000 166 -4.2877 2.00000 167 -4.1362 2.00000 168 -4.1204 2.00000 169 -3.7717 2.00000 170 -3.7470 2.00000 171 -3.7300 2.00000 172 -3.6435 2.00000 173 -3.6123 2.00000 174 -3.5872 2.00000 175 -3.5193 2.00000 176 -3.4947 2.00000 177 -3.4480 2.00000 178 -3.4295 2.00000 179 -3.3881 2.00000 180 -3.3368 2.00000 181 -3.2640 2.00000 182 -3.2609 2.00000 183 -3.2561 2.00000 184 -3.2248 2.00000 185 -3.1793 2.00000 186 -3.1682 2.00000 187 -3.1368 2.00000 188 -3.1189 2.00000 189 -3.1083 2.00000 190 -3.0848 2.00000 191 -3.0274 2.00000 192 -2.9906 2.00000 193 -2.9591 2.00000 194 -2.9361 2.00000 195 -2.9078 2.00000 196 -2.8531 2.00000 197 -2.8356 2.00000 198 -2.8227 2.00000 199 -2.8172 2.00000 200 -2.7543 2.00000 201 -2.7353 2.00000 202 -2.6479 2.00000 203 -2.5988 2.00000 204 -2.5916 2.00000 205 -2.5606 2.00000 206 -2.5505 2.00000 207 -2.5282 2.00000 208 -2.4878 2.00000 209 -2.4159 2.00000 210 -2.3984 2.00000 211 -2.3071 2.00000 212 -2.2676 2.00000 213 -2.2341 2.00000 214 -2.2116 2.00000 215 -2.1660 2.00000 216 -2.1386 2.00000 217 -2.1200 2.00000 218 -2.1061 2.00000 219 -2.0158 2.00000 220 -1.9837 2.00000 221 -1.9792 2.00000 222 -1.9517 2.00000 223 -1.8825 2.00000 224 -1.7720 2.00000 225 -1.7555 2.00000 226 -1.7545 2.00000 227 -1.7218 2.00000 228 -1.6980 2.00000 229 -1.5862 2.00000 230 -1.5797 2.00000 231 -1.5246 2.00000 232 -1.5176 2.00000 233 -1.4885 2.00000 234 -1.4815 2.00000 235 -1.3660 2.00000 236 -1.3546 2.00000 237 -1.2700 2.00000 238 -1.2649 2.00000 239 -1.2352 2.00000 240 -1.1865 2.00000 241 -1.1807 2.00000 242 -1.1468 2.00000 243 -1.1437 2.00000 244 -1.1367 2.00000 245 -1.1152 2.00000 246 -1.0706 2.00000 247 -1.0618 2.00000 248 -1.0333 2.00000 249 -1.0317 2.00000 250 -1.0221 2.00000 251 -1.0106 2.00000 252 -0.9743 2.00000 253 -0.9377 2.00000 254 -0.9337 2.00000 255 -0.9321 2.00000 256 -0.9078 2.00000 257 -0.8849 2.00000 258 -0.8826 2.00000 259 -0.8751 2.00000 260 -0.8724 2.00000 261 -0.8362 2.00000 262 -0.8193 2.00000 263 -0.8144 2.00000 264 -0.7953 2.00000 265 -0.7850 2.00000 266 -0.7688 2.00000 267 -0.7438 2.00000 268 -0.7221 2.00000 269 -0.7102 2.00000 270 -0.6997 2.00000 271 -0.6429 2.00000 272 -0.6341 2.00000 273 -0.6279 2.00000 274 -0.6158 2.00000 275 -0.5681 2.00000 276 -0.5662 2.00000 277 -0.5475 2.00000 278 -0.5457 2.00000 279 -0.3200 2.00000 280 -0.3108 2.00000 281 4.6743 0.00000 282 5.8000 0.00000 283 6.0150 0.00000 284 6.3508 0.00000 285 6.4505 0.00000 286 6.6226 0.00000 287 6.6690 0.00000 288 6.7113 0.00000 289 6.8525 0.00000 290 6.9362 0.00000 291 7.0573 0.00000 292 7.1109 0.00000 293 7.1436 0.00000 294 7.2377 0.00000 295 7.2874 0.00000 296 7.3460 0.00000 297 7.3676 0.00000 298 7.4858 0.00000 299 7.5513 0.00000 300 7.6597 0.00000 301 7.6716 0.00000 302 7.6981 0.00000 303 7.7417 0.00000 304 7.7664 0.00000 305 7.8115 0.00000 306 7.8638 0.00000 307 7.8703 0.00000 308 7.8941 0.00000 309 7.9403 0.00000 310 8.0237 0.00000 311 8.0531 0.00000 312 8.0841 0.00000 313 8.1131 0.00000 314 8.1209 0.00000 315 8.1535 0.00000 316 8.1637 0.00000 317 8.1989 0.00000 318 8.2144 0.00000 319 8.2202 0.00000 320 8.2632 0.00000 321 8.2764 0.00000 322 8.3124 0.00000 323 8.3570 0.00000 324 8.4377 0.00000 325 8.4533 0.00000 326 8.4659 0.00000 327 8.5205 0.00000 328 8.5482 0.00000 329 8.5743 0.00000 330 8.6559 0.00000 331 8.6644 0.00000 332 8.6909 0.00000 333 8.7115 0.00000 334 8.7178 0.00000 335 8.7457 0.00000 336 8.7798 0.00000 337 8.8239 0.00000 338 8.8266 0.00000 339 8.9187 0.00000 340 8.9326 0.00000 341 8.9530 0.00000 342 9.0011 0.00000 343 9.0127 0.00000 344 9.0134 0.00000 345 9.0362 0.00000 346 9.0570 0.00000 347 9.1382 0.00000 348 9.1636 0.00000 349 9.1700 0.00000 350 9.2060 0.00000 351 9.2380 0.00000 352 9.3157 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9501 2.00000 2 -27.9501 2.00000 3 -27.6896 2.00000 4 -27.6896 2.00000 5 -27.5374 2.00000 6 -27.5374 2.00000 7 -27.5317 2.00000 8 -27.5317 2.00000 9 -23.4120 2.00000 10 -23.4038 2.00000 11 -23.3458 2.00000 12 -23.3407 2.00000 13 -23.1549 2.00000 14 -23.1486 2.00000 15 -23.0925 2.00000 16 -23.0890 2.00000 17 -19.8781 2.00000 18 -19.8378 2.00000 19 -19.8288 2.00000 20 -19.7919 2.00000 21 -19.7637 2.00000 22 -19.7467 2.00000 23 -19.7409 2.00000 24 -19.7358 2.00000 25 -19.6616 2.00000 26 -19.6608 2.00000 27 -19.6373 2.00000 28 -19.6140 2.00000 29 -19.5522 2.00000 30 -19.5459 2.00000 31 -19.5437 2.00000 32 -19.5434 2.00000 33 -19.5161 2.00000 34 -19.5153 2.00000 35 -19.4757 2.00000 36 -19.4753 2.00000 37 -19.2514 2.00000 38 -19.2081 2.00000 39 -19.1770 2.00000 40 -19.1723 2.00000 41 -19.1701 2.00000 42 -19.1620 2.00000 43 -19.1506 2.00000 44 -19.1494 2.00000 45 -19.1434 2.00000 46 -19.1368 2.00000 47 -19.0696 2.00000 48 -19.0568 2.00000 49 -19.0451 2.00000 50 -19.0137 2.00000 51 -18.9947 2.00000 52 -18.9615 2.00000 53 -18.9580 2.00000 54 -18.9490 2.00000 55 -18.9043 2.00000 56 -18.8908 2.00000 57 -18.8894 2.00000 58 -18.8862 2.00000 59 -18.8532 2.00000 60 -18.8330 2.00000 61 -18.7958 2.00000 62 -18.7729 2.00000 63 -13.4023 2.00000 64 -13.4023 2.00000 65 -12.8226 2.00000 66 -12.8219 2.00000 67 -12.7774 2.00000 68 -12.7768 2.00000 69 -12.6739 2.00000 70 -12.6735 2.00000 71 -11.4703 2.00000 72 -11.4699 2.00000 73 -11.4542 2.00000 74 -11.4533 2.00000 75 -11.4219 2.00000 76 -11.4218 2.00000 77 -11.2247 2.00000 78 -11.2246 2.00000 79 -11.1950 2.00000 80 -11.1945 2.00000 81 -11.1818 2.00000 82 -11.1812 2.00000 83 -11.1156 2.00000 84 -11.1154 2.00000 85 -11.0877 2.00000 86 -11.0877 2.00000 87 -11.0556 2.00000 88 -11.0556 2.00000 89 -11.0355 2.00000 90 -11.0352 2.00000 91 -11.0291 2.00000 92 -11.0289 2.00000 93 -11.0165 2.00000 94 -11.0165 2.00000 95 -9.4127 2.00000 96 -9.2962 2.00000 97 -9.2107 2.00000 98 -9.0990 2.00000 99 -9.0072 2.00000 100 -8.9018 2.00000 101 -8.7885 2.00000 102 -8.6966 2.00000 103 -7.9309 2.00000 104 -7.8252 2.00000 105 -7.7630 2.00000 106 -7.6642 2.00000 107 -7.6639 2.00000 108 -7.6389 2.00000 109 -7.6131 2.00000 110 -7.6068 2.00000 111 -7.5428 2.00000 112 -7.5406 2.00000 113 -7.4347 2.00000 114 -7.4276 2.00000 115 -7.4037 2.00000 116 -7.3798 2.00000 117 -7.3793 2.00000 118 -7.3727 2.00000 119 -7.3056 2.00000 120 -7.3039 2.00000 121 -7.2498 2.00000 122 -7.2212 2.00000 123 -7.1180 2.00000 124 -7.0576 2.00000 125 -7.0136 2.00000 126 -6.9926 2.00000 127 -6.9492 2.00000 128 -6.9139 2.00000 129 -6.7251 2.00000 130 -6.6942 2.00000 131 -6.6814 2.00000 132 -6.6344 2.00000 133 -6.5790 2.00000 134 -6.5782 2.00000 135 -6.5179 2.00000 136 -6.4619 2.00000 137 -6.4106 2.00000 138 -6.3784 2.00000 139 -6.2923 2.00000 140 -6.2418 2.00000 141 -6.2092 2.00000 142 -6.2069 2.00000 143 -6.0706 2.00000 144 -6.0692 2.00000 145 -5.9620 2.00000 146 -5.9481 2.00000 147 -5.7490 2.00000 148 -5.7295 2.00000 149 -5.3174 2.00000 150 -5.2936 2.00000 151 -5.1918 2.00000 152 -5.1457 2.00000 153 -4.9174 2.00000 154 -4.8921 2.00000 155 -4.8618 2.00000 156 -4.8089 2.00000 157 -4.7425 2.00000 158 -4.7058 2.00000 159 -4.5453 2.00000 160 -4.5348 2.00000 161 -4.4694 2.00000 162 -4.4490 2.00000 163 -4.3959 2.00000 164 -4.3832 2.00000 165 -4.3152 2.00000 166 -4.3087 2.00000 167 -4.1464 2.00000 168 -4.1164 2.00000 169 -3.7825 2.00000 170 -3.7614 2.00000 171 -3.7088 2.00000 172 -3.6453 2.00000 173 -3.6076 2.00000 174 -3.5665 2.00000 175 -3.5509 2.00000 176 -3.4894 2.00000 177 -3.4695 2.00000 178 -3.4297 2.00000 179 -3.3704 2.00000 180 -3.3628 2.00000 181 -3.2679 2.00000 182 -3.2562 2.00000 183 -3.2332 2.00000 184 -3.2069 2.00000 185 -3.1635 2.00000 186 -3.1549 2.00000 187 -3.1460 2.00000 188 -3.1420 2.00000 189 -3.1042 2.00000 190 -3.0806 2.00000 191 -3.0351 2.00000 192 -2.9620 2.00000 193 -2.9615 2.00000 194 -2.9212 2.00000 195 -2.9110 2.00000 196 -2.8918 2.00000 197 -2.8654 2.00000 198 -2.8411 2.00000 199 -2.8012 2.00000 200 -2.7469 2.00000 201 -2.6761 2.00000 202 -2.6709 2.00000 203 -2.6021 2.00000 204 -2.5802 2.00000 205 -2.5588 2.00000 206 -2.5561 2.00000 207 -2.5075 2.00000 208 -2.4943 2.00000 209 -2.4280 2.00000 210 -2.3953 2.00000 211 -2.2923 2.00000 212 -2.2916 2.00000 213 -2.2159 2.00000 214 -2.2013 2.00000 215 -2.1679 2.00000 216 -2.1376 2.00000 217 -2.1151 2.00000 218 -2.0918 2.00000 219 -2.0832 2.00000 220 -2.0029 2.00000 221 -1.9620 2.00000 222 -1.9391 2.00000 223 -1.8594 2.00000 224 -1.7678 2.00000 225 -1.7673 2.00000 226 -1.7602 2.00000 227 -1.7224 2.00000 228 -1.7115 2.00000 229 -1.5798 2.00000 230 -1.5790 2.00000 231 -1.5183 2.00000 232 -1.5161 2.00000 233 -1.4940 2.00000 234 -1.4494 2.00000 235 -1.3727 2.00000 236 -1.3604 2.00000 237 -1.2847 2.00000 238 -1.2520 2.00000 239 -1.2443 2.00000 240 -1.1797 2.00000 241 -1.1750 2.00000 242 -1.1472 2.00000 243 -1.1446 2.00000 244 -1.1209 2.00000 245 -1.1152 2.00000 246 -1.0848 2.00000 247 -1.0766 2.00000 248 -1.0647 2.00000 249 -1.0137 2.00000 250 -0.9990 2.00000 251 -0.9941 2.00000 252 -0.9878 2.00000 253 -0.9711 2.00000 254 -0.9566 2.00000 255 -0.9103 2.00000 256 -0.9045 2.00000 257 -0.8876 2.00000 258 -0.8864 2.00000 259 -0.8695 2.00000 260 -0.8463 2.00000 261 -0.8430 2.00000 262 -0.8256 2.00000 263 -0.7908 2.00000 264 -0.7812 2.00000 265 -0.7728 2.00000 266 -0.7639 2.00000 267 -0.7561 2.00000 268 -0.7469 2.00000 269 -0.7112 2.00000 270 -0.7050 2.00000 271 -0.6807 2.00000 272 -0.6367 2.00000 273 -0.6345 2.00000 274 -0.6058 2.00000 275 -0.5735 2.00000 276 -0.5619 2.00000 277 -0.5499 2.00000 278 -0.5099 2.00000 279 -0.3277 2.00000 280 -0.3194 2.00000 281 5.0410 0.00000 282 5.1810 0.00000 283 6.1099 0.00000 284 6.2243 0.00000 285 6.4834 0.00000 286 6.6658 0.00000 287 6.6746 0.00000 288 6.7401 0.00000 289 6.9072 0.00000 290 6.9958 0.00000 291 7.1331 0.00000 292 7.2150 0.00000 293 7.2813 0.00000 294 7.3055 0.00000 295 7.3317 0.00000 296 7.3336 0.00000 297 7.3872 0.00000 298 7.5196 0.00000 299 7.5523 0.00000 300 7.6018 0.00000 301 7.6389 0.00000 302 7.6429 0.00000 303 7.7199 0.00000 304 7.7550 0.00000 305 7.7882 0.00000 306 7.8172 0.00000 307 7.8987 0.00000 308 7.9338 0.00000 309 7.9428 0.00000 310 7.9585 0.00000 311 7.9712 0.00000 312 8.0295 0.00000 313 8.0656 0.00000 314 8.0761 0.00000 315 8.1151 0.00000 316 8.1405 0.00000 317 8.1616 0.00000 318 8.2254 0.00000 319 8.2454 0.00000 320 8.2704 0.00000 321 8.3402 0.00000 322 8.3735 0.00000 323 8.3905 0.00000 324 8.4349 0.00000 325 8.4543 0.00000 326 8.4987 0.00000 327 8.5101 0.00000 328 8.5247 0.00000 329 8.5660 0.00000 330 8.5732 0.00000 331 8.5947 0.00000 332 8.6537 0.00000 333 8.6717 0.00000 334 8.7046 0.00000 335 8.7366 0.00000 336 8.7797 0.00000 337 8.8180 0.00000 338 8.8664 0.00000 339 8.8883 0.00000 340 8.9339 0.00000 341 8.9607 0.00000 342 8.9998 0.00000 343 9.0081 0.00000 344 9.0500 0.00000 345 9.0539 0.00000 346 9.0639 0.00000 347 9.1398 0.00000 348 9.1709 0.00000 349 9.1950 0.00000 350 9.2067 0.00000 351 9.2454 0.00000 352 9.2506 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9501 2.00000 2 -27.9501 2.00000 3 -27.6896 2.00000 4 -27.6895 2.00000 5 -27.5374 2.00000 6 -27.5373 2.00000 7 -27.5317 2.00000 8 -27.5316 2.00000 9 -23.4112 2.00000 10 -23.4046 2.00000 11 -23.3467 2.00000 12 -23.3399 2.00000 13 -23.1555 2.00000 14 -23.1481 2.00000 15 -23.0920 2.00000 16 -23.0896 2.00000 17 -19.8788 2.00000 18 -19.8386 2.00000 19 -19.8279 2.00000 20 -19.7884 2.00000 21 -19.7583 2.00000 22 -19.7468 2.00000 23 -19.7466 2.00000 24 -19.7390 2.00000 25 -19.6661 2.00000 26 -19.6577 2.00000 27 -19.6373 2.00000 28 -19.6127 2.00000 29 -19.5519 2.00000 30 -19.5460 2.00000 31 -19.5437 2.00000 32 -19.5430 2.00000 33 -19.5181 2.00000 34 -19.5139 2.00000 35 -19.4761 2.00000 36 -19.4751 2.00000 37 -19.2493 2.00000 38 -19.2101 2.00000 39 -19.1791 2.00000 40 -19.1778 2.00000 41 -19.1681 2.00000 42 -19.1624 2.00000 43 -19.1497 2.00000 44 -19.1485 2.00000 45 -19.1421 2.00000 46 -19.1375 2.00000 47 -19.0610 2.00000 48 -19.0581 2.00000 49 -19.0403 2.00000 50 -19.0222 2.00000 51 -18.9973 2.00000 52 -18.9606 2.00000 53 -18.9582 2.00000 54 -18.9484 2.00000 55 -18.9047 2.00000 56 -18.8899 2.00000 57 -18.8888 2.00000 58 -18.8870 2.00000 59 -18.8528 2.00000 60 -18.8333 2.00000 61 -18.7962 2.00000 62 -18.7728 2.00000 63 -13.4031 2.00000 64 -13.4015 2.00000 65 -12.8253 2.00000 66 -12.8191 2.00000 67 -12.7784 2.00000 68 -12.7755 2.00000 69 -12.6755 2.00000 70 -12.6720 2.00000 71 -11.4707 2.00000 72 -11.4697 2.00000 73 -11.4540 2.00000 74 -11.4535 2.00000 75 -11.4220 2.00000 76 -11.4217 2.00000 77 -11.2254 2.00000 78 -11.2239 2.00000 79 -11.1957 2.00000 80 -11.1930 2.00000 81 -11.1826 2.00000 82 -11.1816 2.00000 83 -11.1205 2.00000 84 -11.1090 2.00000 85 -11.0917 2.00000 86 -11.0857 2.00000 87 -11.0572 2.00000 88 -11.0540 2.00000 89 -11.0379 2.00000 90 -11.0310 2.00000 91 -11.0309 2.00000 92 -11.0286 2.00000 93 -11.0170 2.00000 94 -11.0162 2.00000 95 -9.4282 2.00000 96 -9.2493 2.00000 97 -9.2188 2.00000 98 -9.0717 2.00000 99 -9.0596 2.00000 100 -8.8768 2.00000 101 -8.8679 2.00000 102 -8.6344 2.00000 103 -7.9371 2.00000 104 -7.8043 2.00000 105 -7.7699 2.00000 106 -7.7005 2.00000 107 -7.6531 2.00000 108 -7.6396 2.00000 109 -7.6258 2.00000 110 -7.6022 2.00000 111 -7.5709 2.00000 112 -7.4714 2.00000 113 -7.4417 2.00000 114 -7.4323 2.00000 115 -7.4174 2.00000 116 -7.3854 2.00000 117 -7.3731 2.00000 118 -7.3548 2.00000 119 -7.2952 2.00000 120 -7.2866 2.00000 121 -7.2522 2.00000 122 -7.2476 2.00000 123 -7.1641 2.00000 124 -7.0604 2.00000 125 -6.9944 2.00000 126 -6.9707 2.00000 127 -6.9485 2.00000 128 -6.8717 2.00000 129 -6.7926 2.00000 130 -6.7460 2.00000 131 -6.6261 2.00000 132 -6.6196 2.00000 133 -6.5896 2.00000 134 -6.5493 2.00000 135 -6.5202 2.00000 136 -6.4758 2.00000 137 -6.4160 2.00000 138 -6.3780 2.00000 139 -6.3087 2.00000 140 -6.2241 2.00000 141 -6.2093 2.00000 142 -6.2018 2.00000 143 -6.0800 2.00000 144 -6.0631 2.00000 145 -5.9718 2.00000 146 -5.9355 2.00000 147 -5.7402 2.00000 148 -5.7395 2.00000 149 -5.3402 2.00000 150 -5.2473 2.00000 151 -5.2196 2.00000 152 -5.1392 2.00000 153 -4.9209 2.00000 154 -4.9199 2.00000 155 -4.8222 2.00000 156 -4.8117 2.00000 157 -4.7546 2.00000 158 -4.6646 2.00000 159 -4.6023 2.00000 160 -4.5259 2.00000 161 -4.4750 2.00000 162 -4.4277 2.00000 163 -4.4079 2.00000 164 -4.3536 2.00000 165 -4.3349 2.00000 166 -4.3173 2.00000 167 -4.1535 2.00000 168 -4.1122 2.00000 169 -3.7988 2.00000 170 -3.7378 2.00000 171 -3.7296 2.00000 172 -3.6447 2.00000 173 -3.5949 2.00000 174 -3.5938 2.00000 175 -3.5006 2.00000 176 -3.4934 2.00000 177 -3.4864 2.00000 178 -3.4066 2.00000 179 -3.3835 2.00000 180 -3.3700 2.00000 181 -3.2970 2.00000 182 -3.2506 2.00000 183 -3.2351 2.00000 184 -3.2118 2.00000 185 -3.1864 2.00000 186 -3.1420 2.00000 187 -3.1270 2.00000 188 -3.1250 2.00000 189 -3.0917 2.00000 190 -3.0813 2.00000 191 -3.0378 2.00000 192 -2.9926 2.00000 193 -2.9647 2.00000 194 -2.9325 2.00000 195 -2.8823 2.00000 196 -2.8777 2.00000 197 -2.8724 2.00000 198 -2.8288 2.00000 199 -2.7757 2.00000 200 -2.7526 2.00000 201 -2.6914 2.00000 202 -2.6410 2.00000 203 -2.5971 2.00000 204 -2.5749 2.00000 205 -2.5615 2.00000 206 -2.5597 2.00000 207 -2.5526 2.00000 208 -2.4783 2.00000 209 -2.4386 2.00000 210 -2.3894 2.00000 211 -2.3134 2.00000 212 -2.2691 2.00000 213 -2.2043 2.00000 214 -2.1958 2.00000 215 -2.1628 2.00000 216 -2.1576 2.00000 217 -2.1478 2.00000 218 -2.0931 2.00000 219 -2.0018 2.00000 220 -1.9951 2.00000 221 -1.9762 2.00000 222 -1.9527 2.00000 223 -1.8867 2.00000 224 -1.7725 2.00000 225 -1.7670 2.00000 226 -1.7582 2.00000 227 -1.7560 2.00000 228 -1.7003 2.00000 229 -1.5811 2.00000 230 -1.5658 2.00000 231 -1.5173 2.00000 232 -1.5079 2.00000 233 -1.4963 2.00000 234 -1.4434 2.00000 235 -1.3801 2.00000 236 -1.3543 2.00000 237 -1.2748 2.00000 238 -1.2512 2.00000 239 -1.2492 2.00000 240 -1.2201 2.00000 241 -1.1852 2.00000 242 -1.1662 2.00000 243 -1.1305 2.00000 244 -1.1267 2.00000 245 -1.1017 2.00000 246 -1.0927 2.00000 247 -1.0326 2.00000 248 -1.0311 2.00000 249 -1.0240 2.00000 250 -1.0210 2.00000 251 -0.9911 2.00000 252 -0.9842 2.00000 253 -0.9790 2.00000 254 -0.9334 2.00000 255 -0.9156 2.00000 256 -0.9056 2.00000 257 -0.8904 2.00000 258 -0.8851 2.00000 259 -0.8831 2.00000 260 -0.8540 2.00000 261 -0.8499 2.00000 262 -0.8377 2.00000 263 -0.8022 2.00000 264 -0.7926 2.00000 265 -0.7905 2.00000 266 -0.7430 2.00000 267 -0.7404 2.00000 268 -0.7239 2.00000 269 -0.7037 2.00000 270 -0.7011 2.00000 271 -0.6816 2.00000 272 -0.6450 2.00000 273 -0.6423 2.00000 274 -0.6040 2.00000 275 -0.5852 2.00000 276 -0.5647 2.00000 277 -0.5523 2.00000 278 -0.5029 2.00000 279 -0.3248 2.00000 280 -0.3151 2.00000 281 5.2340 0.00000 282 5.4087 0.00000 283 5.4362 0.00000 284 6.0255 0.00000 285 6.6106 0.00000 286 6.6555 0.00000 287 6.8634 0.00000 288 6.9171 0.00000 289 7.0146 0.00000 290 7.0647 0.00000 291 7.1401 0.00000 292 7.1594 0.00000 293 7.3169 0.00000 294 7.3280 0.00000 295 7.3636 0.00000 296 7.3844 0.00000 297 7.3851 0.00000 298 7.4393 0.00000 299 7.4463 0.00000 300 7.5392 0.00000 301 7.6245 0.00000 302 7.7076 0.00000 303 7.7434 0.00000 304 7.8189 0.00000 305 7.8229 0.00000 306 7.8450 0.00000 307 7.8906 0.00000 308 7.9000 0.00000 309 7.9008 0.00000 310 7.9928 0.00000 311 8.0166 0.00000 312 8.0257 0.00000 313 8.0649 0.00000 314 8.0718 0.00000 315 8.1070 0.00000 316 8.1138 0.00000 317 8.1642 0.00000 318 8.1663 0.00000 319 8.1666 0.00000 320 8.2617 0.00000 321 8.2819 0.00000 322 8.3328 0.00000 323 8.3983 0.00000 324 8.4382 0.00000 325 8.4443 0.00000 326 8.5098 0.00000 327 8.5260 0.00000 328 8.5392 0.00000 329 8.5626 0.00000 330 8.6203 0.00000 331 8.6786 0.00000 332 8.6846 0.00000 333 8.7246 0.00000 334 8.7437 0.00000 335 8.7488 0.00000 336 8.7765 0.00000 337 8.7853 0.00000 338 8.8046 0.00000 339 8.8092 0.00000 340 8.8442 0.00000 341 8.9115 0.00000 342 8.9547 0.00000 343 8.9627 0.00000 344 9.0299 0.00000 345 9.0321 0.00000 346 9.0697 0.00000 347 9.0896 0.00000 348 9.1468 0.00000 349 9.1773 0.00000 350 9.1839 0.00000 351 9.2396 0.00000 352 9.2507 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9501 2.00000 2 -27.9501 2.00000 3 -27.6896 2.00000 4 -27.6895 2.00000 5 -27.5374 2.00000 6 -27.5373 2.00000 7 -27.5317 2.00000 8 -27.5316 2.00000 9 -23.4123 2.00000 10 -23.4026 2.00000 11 -23.3448 2.00000 12 -23.3413 2.00000 13 -23.1549 2.00000 14 -23.1495 2.00000 15 -23.0932 2.00000 16 -23.0887 2.00000 17 -19.8892 2.00000 18 -19.8462 2.00000 19 -19.8306 2.00000 20 -19.7751 2.00000 21 -19.7583 2.00000 22 -19.7527 2.00000 23 -19.7355 2.00000 24 -19.7332 2.00000 25 -19.6674 2.00000 26 -19.6561 2.00000 27 -19.6231 2.00000 28 -19.6213 2.00000 29 -19.5750 2.00000 30 -19.5613 2.00000 31 -19.5346 2.00000 32 -19.5226 2.00000 33 -19.5183 2.00000 34 -19.5062 2.00000 35 -19.4795 2.00000 36 -19.4746 2.00000 37 -19.2456 2.00000 38 -19.2038 2.00000 39 -19.1738 2.00000 40 -19.1729 2.00000 41 -19.1692 2.00000 42 -19.1614 2.00000 43 -19.1549 2.00000 44 -19.1490 2.00000 45 -19.1370 2.00000 46 -19.1333 2.00000 47 -19.0688 2.00000 48 -19.0641 2.00000 49 -19.0519 2.00000 50 -19.0131 2.00000 51 -18.9919 2.00000 52 -18.9631 2.00000 53 -18.9600 2.00000 54 -18.9528 2.00000 55 -18.9042 2.00000 56 -18.8918 2.00000 57 -18.8916 2.00000 58 -18.8900 2.00000 59 -18.8527 2.00000 60 -18.8313 2.00000 61 -18.7956 2.00000 62 -18.7733 2.00000 63 -13.4052 2.00000 64 -13.4046 2.00000 65 -12.8264 2.00000 66 -12.8209 2.00000 67 -12.7701 2.00000 68 -12.7689 2.00000 69 -12.6759 2.00000 70 -12.6711 2.00000 71 -11.4713 2.00000 72 -11.4706 2.00000 73 -11.4551 2.00000 74 -11.4530 2.00000 75 -11.4266 2.00000 76 -11.4260 2.00000 77 -11.2242 2.00000 78 -11.2227 2.00000 79 -11.1969 2.00000 80 -11.1925 2.00000 81 -11.1821 2.00000 82 -11.1812 2.00000 83 -11.1216 2.00000 84 -11.1102 2.00000 85 -11.0920 2.00000 86 -11.0845 2.00000 87 -11.0570 2.00000 88 -11.0537 2.00000 89 -11.0366 2.00000 90 -11.0317 2.00000 91 -11.0311 2.00000 92 -11.0296 2.00000 93 -11.0173 2.00000 94 -11.0151 2.00000 95 -9.3741 2.00000 96 -9.1837 2.00000 97 -9.1757 2.00000 98 -9.1291 2.00000 99 -8.9869 2.00000 100 -8.9304 2.00000 101 -8.9171 2.00000 102 -8.7590 2.00000 103 -7.9060 2.00000 104 -7.8510 2.00000 105 -7.8216 2.00000 106 -7.6903 2.00000 107 -7.6837 2.00000 108 -7.6595 2.00000 109 -7.5874 2.00000 110 -7.5617 2.00000 111 -7.5517 2.00000 112 -7.5065 2.00000 113 -7.4614 2.00000 114 -7.4437 2.00000 115 -7.4359 2.00000 116 -7.4108 2.00000 117 -7.3490 2.00000 118 -7.3455 2.00000 119 -7.3043 2.00000 120 -7.2945 2.00000 121 -7.2505 2.00000 122 -7.1731 2.00000 123 -7.1375 2.00000 124 -7.0976 2.00000 125 -7.0320 2.00000 126 -6.9190 2.00000 127 -6.8765 2.00000 128 -6.8755 2.00000 129 -6.7313 2.00000 130 -6.7150 2.00000 131 -6.7024 2.00000 132 -6.6360 2.00000 133 -6.5694 2.00000 134 -6.5417 2.00000 135 -6.5219 2.00000 136 -6.4636 2.00000 137 -6.3509 2.00000 138 -6.3315 2.00000 139 -6.3080 2.00000 140 -6.2648 2.00000 141 -6.2600 2.00000 142 -6.1450 2.00000 143 -6.1450 2.00000 144 -6.1197 2.00000 145 -5.9608 2.00000 146 -5.9451 2.00000 147 -5.7493 2.00000 148 -5.7176 2.00000 149 -5.3408 2.00000 150 -5.2549 2.00000 151 -5.1575 2.00000 152 -5.1279 2.00000 153 -4.9595 2.00000 154 -4.9018 2.00000 155 -4.8275 2.00000 156 -4.8190 2.00000 157 -4.7923 2.00000 158 -4.6441 2.00000 159 -4.5687 2.00000 160 -4.5290 2.00000 161 -4.4932 2.00000 162 -4.4679 2.00000 163 -4.4232 2.00000 164 -4.3457 2.00000 165 -4.3005 2.00000 166 -4.2649 2.00000 167 -4.2315 2.00000 168 -4.2087 2.00000 169 -3.7895 2.00000 170 -3.7591 2.00000 171 -3.7488 2.00000 172 -3.5969 2.00000 173 -3.5762 2.00000 174 -3.5379 2.00000 175 -3.4394 2.00000 176 -3.4090 2.00000 177 -3.3924 2.00000 178 -3.3416 2.00000 179 -3.3347 2.00000 180 -3.3121 2.00000 181 -3.3121 2.00000 182 -3.2318 2.00000 183 -3.2124 2.00000 184 -3.2091 2.00000 185 -3.1647 2.00000 186 -3.1630 2.00000 187 -3.1521 2.00000 188 -3.1193 2.00000 189 -3.1039 2.00000 190 -3.0732 2.00000 191 -3.0665 2.00000 192 -3.0651 2.00000 193 -2.9949 2.00000 194 -2.9723 2.00000 195 -2.9286 2.00000 196 -2.9101 2.00000 197 -2.8833 2.00000 198 -2.8506 2.00000 199 -2.7993 2.00000 200 -2.7850 2.00000 201 -2.7093 2.00000 202 -2.6332 2.00000 203 -2.6290 2.00000 204 -2.6165 2.00000 205 -2.6126 2.00000 206 -2.6113 2.00000 207 -2.5529 2.00000 208 -2.5236 2.00000 209 -2.4180 2.00000 210 -2.4037 2.00000 211 -2.2832 2.00000 212 -2.2372 2.00000 213 -2.2240 2.00000 214 -2.1857 2.00000 215 -2.1763 2.00000 216 -2.1600 2.00000 217 -2.1308 2.00000 218 -2.0216 2.00000 219 -2.0144 2.00000 220 -1.9524 2.00000 221 -1.9301 2.00000 222 -1.9116 2.00000 223 -1.8554 2.00000 224 -1.7845 2.00000 225 -1.7516 2.00000 226 -1.7476 2.00000 227 -1.7369 2.00000 228 -1.7253 2.00000 229 -1.5603 2.00000 230 -1.5567 2.00000 231 -1.5195 2.00000 232 -1.5138 2.00000 233 -1.4988 2.00000 234 -1.4643 2.00000 235 -1.3934 2.00000 236 -1.3760 2.00000 237 -1.2810 2.00000 238 -1.2735 2.00000 239 -1.2499 2.00000 240 -1.1827 2.00000 241 -1.1651 2.00000 242 -1.1344 2.00000 243 -1.1298 2.00000 244 -1.1216 2.00000 245 -1.1210 2.00000 246 -1.0771 2.00000 247 -1.0547 2.00000 248 -1.0402 2.00000 249 -1.0368 2.00000 250 -1.0221 2.00000 251 -0.9811 2.00000 252 -0.9690 2.00000 253 -0.9340 2.00000 254 -0.9298 2.00000 255 -0.9259 2.00000 256 -0.9047 2.00000 257 -0.9012 2.00000 258 -0.8950 2.00000 259 -0.8856 2.00000 260 -0.8774 2.00000 261 -0.8482 2.00000 262 -0.8456 2.00000 263 -0.8179 2.00000 264 -0.8164 2.00000 265 -0.8096 2.00000 266 -0.7673 2.00000 267 -0.7503 2.00000 268 -0.7353 2.00000 269 -0.7184 2.00000 270 -0.7043 2.00000 271 -0.6869 2.00000 272 -0.6496 2.00000 273 -0.6335 2.00000 274 -0.6241 2.00000 275 -0.5833 2.00000 276 -0.5668 2.00000 277 -0.5598 2.00000 278 -0.5432 2.00000 279 -0.3241 2.00000 280 -0.3017 2.00000 281 5.2773 0.00000 282 5.4505 0.00000 283 6.2417 0.00000 284 6.2598 0.00000 285 6.3497 0.00000 286 6.4599 0.00000 287 6.6717 0.00000 288 6.8182 0.00000 289 6.8196 0.00000 290 6.8716 0.00000 291 7.0161 0.00000 292 7.0853 0.00000 293 7.1088 0.00000 294 7.1646 0.00000 295 7.2811 0.00000 296 7.2844 0.00000 297 7.3130 0.00000 298 7.3758 0.00000 299 7.3797 0.00000 300 7.6136 0.00000 301 7.6181 0.00000 302 7.6293 0.00000 303 7.7495 0.00000 304 7.7549 0.00000 305 7.7711 0.00000 306 7.8395 0.00000 307 7.8890 0.00000 308 7.9557 0.00000 309 7.9841 0.00000 310 8.0404 0.00000 311 8.0548 0.00000 312 8.0617 0.00000 313 8.0976 0.00000 314 8.0994 0.00000 315 8.1138 0.00000 316 8.2137 0.00000 317 8.2410 0.00000 318 8.2634 0.00000 319 8.2772 0.00000 320 8.2980 0.00000 321 8.3626 0.00000 322 8.4193 0.00000 323 8.4419 0.00000 324 8.4611 0.00000 325 8.4785 0.00000 326 8.4917 0.00000 327 8.5382 0.00000 328 8.6007 0.00000 329 8.6087 0.00000 330 8.6166 0.00000 331 8.6433 0.00000 332 8.7705 0.00000 333 8.7742 0.00000 334 8.7955 0.00000 335 8.8156 0.00000 336 8.8245 0.00000 337 8.8613 0.00000 338 8.8999 0.00000 339 8.9022 0.00000 340 8.9179 0.00000 341 8.9245 0.00000 342 8.9560 0.00000 343 8.9906 0.00000 344 8.9997 0.00000 345 9.0837 0.00000 346 9.1184 0.00000 347 9.1307 0.00000 348 9.1309 0.00000 349 9.1335 0.00000 350 9.1395 0.00000 351 9.2522 0.00000 352 9.2560 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9501 2.00000 2 -27.9501 2.00000 3 -27.6896 2.00000 4 -27.6896 2.00000 5 -27.5374 2.00000 6 -27.5374 2.00000 7 -27.5317 2.00000 8 -27.5317 2.00000 9 -23.4116 2.00000 10 -23.4034 2.00000 11 -23.3457 2.00000 12 -23.3405 2.00000 13 -23.1554 2.00000 14 -23.1490 2.00000 15 -23.0927 2.00000 16 -23.0892 2.00000 17 -19.8885 2.00000 18 -19.8475 2.00000 19 -19.8308 2.00000 20 -19.7753 2.00000 21 -19.7546 2.00000 22 -19.7505 2.00000 23 -19.7376 2.00000 24 -19.7376 2.00000 25 -19.6620 2.00000 26 -19.6594 2.00000 27 -19.6267 2.00000 28 -19.6214 2.00000 29 -19.5697 2.00000 30 -19.5648 2.00000 31 -19.5352 2.00000 32 -19.5226 2.00000 33 -19.5158 2.00000 34 -19.5099 2.00000 35 -19.4772 2.00000 36 -19.4755 2.00000 37 -19.2431 2.00000 38 -19.2069 2.00000 39 -19.1762 2.00000 40 -19.1719 2.00000 41 -19.1703 2.00000 42 -19.1627 2.00000 43 -19.1545 2.00000 44 -19.1487 2.00000 45 -19.1370 2.00000 46 -19.1333 2.00000 47 -19.0660 2.00000 48 -19.0568 2.00000 49 -19.0505 2.00000 50 -19.0239 2.00000 51 -18.9903 2.00000 52 -18.9632 2.00000 53 -18.9591 2.00000 54 -18.9532 2.00000 55 -18.9049 2.00000 56 -18.8926 2.00000 57 -18.8912 2.00000 58 -18.8891 2.00000 59 -18.8522 2.00000 60 -18.8319 2.00000 61 -18.7958 2.00000 62 -18.7733 2.00000 63 -13.4050 2.00000 64 -13.4047 2.00000 65 -12.8238 2.00000 66 -12.8237 2.00000 67 -12.7697 2.00000 68 -12.7691 2.00000 69 -12.6734 2.00000 70 -12.6733 2.00000 71 -11.4712 2.00000 72 -11.4709 2.00000 73 -11.4544 2.00000 74 -11.4536 2.00000 75 -11.4264 2.00000 76 -11.4261 2.00000 77 -11.2235 2.00000 78 -11.2234 2.00000 79 -11.1956 2.00000 80 -11.1949 2.00000 81 -11.1817 2.00000 82 -11.1811 2.00000 83 -11.1166 2.00000 84 -11.1164 2.00000 85 -11.0877 2.00000 86 -11.0876 2.00000 87 -11.0553 2.00000 88 -11.0553 2.00000 89 -11.0348 2.00000 90 -11.0346 2.00000 91 -11.0300 2.00000 92 -11.0299 2.00000 93 -11.0162 2.00000 94 -11.0161 2.00000 95 -9.3747 2.00000 96 -9.1829 2.00000 97 -9.1724 2.00000 98 -9.1233 2.00000 99 -8.9905 2.00000 100 -8.9379 2.00000 101 -8.9183 2.00000 102 -8.7558 2.00000 103 -7.9055 2.00000 104 -7.8539 2.00000 105 -7.8184 2.00000 106 -7.6933 2.00000 107 -7.6896 2.00000 108 -7.6244 2.00000 109 -7.5955 2.00000 110 -7.5806 2.00000 111 -7.5622 2.00000 112 -7.5430 2.00000 113 -7.4484 2.00000 114 -7.4322 2.00000 115 -7.4072 2.00000 116 -7.3835 2.00000 117 -7.3735 2.00000 118 -7.3485 2.00000 119 -7.2958 2.00000 120 -7.2922 2.00000 121 -7.2462 2.00000 122 -7.1847 2.00000 123 -7.1419 2.00000 124 -7.0981 2.00000 125 -7.0382 2.00000 126 -6.9136 2.00000 127 -6.8823 2.00000 128 -6.8667 2.00000 129 -6.7395 2.00000 130 -6.7106 2.00000 131 -6.7029 2.00000 132 -6.6547 2.00000 133 -6.5559 2.00000 134 -6.5520 2.00000 135 -6.5168 2.00000 136 -6.4838 2.00000 137 -6.3375 2.00000 138 -6.3149 2.00000 139 -6.2855 2.00000 140 -6.2833 2.00000 141 -6.2562 2.00000 142 -6.1465 2.00000 143 -6.1438 2.00000 144 -6.1325 2.00000 145 -5.9565 2.00000 146 -5.9485 2.00000 147 -5.7398 2.00000 148 -5.7273 2.00000 149 -5.3137 2.00000 150 -5.2673 2.00000 151 -5.1544 2.00000 152 -5.1544 2.00000 153 -4.9282 2.00000 154 -4.9159 2.00000 155 -4.8593 2.00000 156 -4.8163 2.00000 157 -4.7269 2.00000 158 -4.7075 2.00000 159 -4.5312 2.00000 160 -4.5068 2.00000 161 -4.5026 2.00000 162 -4.4805 2.00000 163 -4.4064 2.00000 164 -4.3936 2.00000 165 -4.2992 2.00000 166 -4.2716 2.00000 167 -4.2322 2.00000 168 -4.2065 2.00000 169 -3.8024 2.00000 170 -3.7604 2.00000 171 -3.7323 2.00000 172 -3.5745 2.00000 173 -3.5726 2.00000 174 -3.5599 2.00000 175 -3.4512 2.00000 176 -3.3973 2.00000 177 -3.3745 2.00000 178 -3.3465 2.00000 179 -3.3312 2.00000 180 -3.3296 2.00000 181 -3.3142 2.00000 182 -3.2238 2.00000 183 -3.2168 2.00000 184 -3.2003 2.00000 185 -3.1781 2.00000 186 -3.1679 2.00000 187 -3.1580 2.00000 188 -3.1086 2.00000 189 -3.0955 2.00000 190 -3.0788 2.00000 191 -3.0678 2.00000 192 -3.0387 2.00000 193 -3.0107 2.00000 194 -2.9505 2.00000 195 -2.9159 2.00000 196 -2.9088 2.00000 197 -2.8882 2.00000 198 -2.8305 2.00000 199 -2.7956 2.00000 200 -2.7846 2.00000 201 -2.7081 2.00000 202 -2.7062 2.00000 203 -2.6393 2.00000 204 -2.6227 2.00000 205 -2.6001 2.00000 206 -2.5740 2.00000 207 -2.5577 2.00000 208 -2.5489 2.00000 209 -2.4087 2.00000 210 -2.3784 2.00000 211 -2.2675 2.00000 212 -2.2567 2.00000 213 -2.1998 2.00000 214 -2.1933 2.00000 215 -2.1863 2.00000 216 -2.1504 2.00000 217 -2.1486 2.00000 218 -2.0319 2.00000 219 -2.0203 2.00000 220 -1.9536 2.00000 221 -1.9379 2.00000 222 -1.8913 2.00000 223 -1.8622 2.00000 224 -1.7835 2.00000 225 -1.7572 2.00000 226 -1.7481 2.00000 227 -1.7454 2.00000 228 -1.7372 2.00000 229 -1.5591 2.00000 230 -1.5531 2.00000 231 -1.5256 2.00000 232 -1.5094 2.00000 233 -1.4688 2.00000 234 -1.4677 2.00000 235 -1.3979 2.00000 236 -1.3713 2.00000 237 -1.2928 2.00000 238 -1.2722 2.00000 239 -1.2468 2.00000 240 -1.1860 2.00000 241 -1.1626 2.00000 242 -1.1364 2.00000 243 -1.1335 2.00000 244 -1.1250 2.00000 245 -1.1089 2.00000 246 -1.0883 2.00000 247 -1.0727 2.00000 248 -1.0276 2.00000 249 -1.0165 2.00000 250 -1.0108 2.00000 251 -0.9831 2.00000 252 -0.9810 2.00000 253 -0.9579 2.00000 254 -0.9502 2.00000 255 -0.9408 2.00000 256 -0.9136 2.00000 257 -0.8840 2.00000 258 -0.8729 2.00000 259 -0.8681 2.00000 260 -0.8620 2.00000 261 -0.8369 2.00000 262 -0.8316 2.00000 263 -0.8106 2.00000 264 -0.8078 2.00000 265 -0.7910 2.00000 266 -0.7830 2.00000 267 -0.7718 2.00000 268 -0.7620 2.00000 269 -0.7164 2.00000 270 -0.6986 2.00000 271 -0.6741 2.00000 272 -0.6721 2.00000 273 -0.6303 2.00000 274 -0.6284 2.00000 275 -0.6125 2.00000 276 -0.5694 2.00000 277 -0.5612 2.00000 278 -0.5036 2.00000 279 -0.3236 2.00000 280 -0.3169 2.00000 281 5.4453 0.00000 282 5.6796 0.00000 283 5.8308 0.00000 284 5.9004 0.00000 285 6.4151 0.00000 286 6.4993 0.00000 287 6.6295 0.00000 288 6.7988 0.00000 289 6.8042 0.00000 290 6.9161 0.00000 291 7.0803 0.00000 292 7.1017 0.00000 293 7.2180 0.00000 294 7.2548 0.00000 295 7.3105 0.00000 296 7.3416 0.00000 297 7.3800 0.00000 298 7.4684 0.00000 299 7.5289 0.00000 300 7.5468 0.00000 301 7.5924 0.00000 302 7.6160 0.00000 303 7.6435 0.00000 304 7.7786 0.00000 305 7.8235 0.00000 306 7.8612 0.00000 307 7.9216 0.00000 308 7.9348 0.00000 309 7.9410 0.00000 310 7.9714 0.00000 311 8.0472 0.00000 312 8.0710 0.00000 313 8.0766 0.00000 314 8.1133 0.00000 315 8.1581 0.00000 316 8.1906 0.00000 317 8.2203 0.00000 318 8.2392 0.00000 319 8.2585 0.00000 320 8.2586 0.00000 321 8.3938 0.00000 322 8.3946 0.00000 323 8.4150 0.00000 324 8.4564 0.00000 325 8.4944 0.00000 326 8.4970 0.00000 327 8.5284 0.00000 328 8.5597 0.00000 329 8.5832 0.00000 330 8.5878 0.00000 331 8.6521 0.00000 332 8.6631 0.00000 333 8.6822 0.00000 334 8.7540 0.00000 335 8.7811 0.00000 336 8.8176 0.00000 337 8.8224 0.00000 338 8.8438 0.00000 339 8.8948 0.00000 340 8.9195 0.00000 341 8.9391 0.00000 342 9.0246 0.00000 343 9.0846 0.00000 344 9.0872 0.00000 345 9.1013 0.00000 346 9.1231 0.00000 347 9.1569 0.00000 348 9.1815 0.00000 349 9.1931 0.00000 350 9.1987 0.00000 351 9.2247 0.00000 352 9.2827 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9501 2.00000 2 -27.9501 2.00000 3 -27.6896 2.00000 4 -27.6895 2.00000 5 -27.5374 2.00000 6 -27.5373 2.00000 7 -27.5317 2.00000 8 -27.5316 2.00000 9 -23.4108 2.00000 10 -23.4042 2.00000 11 -23.3466 2.00000 12 -23.3397 2.00000 13 -23.1559 2.00000 14 -23.1485 2.00000 15 -23.0923 2.00000 16 -23.0898 2.00000 17 -19.8885 2.00000 18 -19.8474 2.00000 19 -19.8318 2.00000 20 -19.7688 2.00000 21 -19.7522 2.00000 22 -19.7487 2.00000 23 -19.7478 2.00000 24 -19.7388 2.00000 25 -19.6618 2.00000 26 -19.6601 2.00000 27 -19.6230 2.00000 28 -19.6216 2.00000 29 -19.5728 2.00000 30 -19.5636 2.00000 31 -19.5361 2.00000 32 -19.5170 2.00000 33 -19.5165 2.00000 34 -19.5150 2.00000 35 -19.4780 2.00000 36 -19.4737 2.00000 37 -19.2405 2.00000 38 -19.2087 2.00000 39 -19.1783 2.00000 40 -19.1775 2.00000 41 -19.1685 2.00000 42 -19.1623 2.00000 43 -19.1542 2.00000 44 -19.1480 2.00000 45 -19.1372 2.00000 46 -19.1334 2.00000 47 -19.0599 2.00000 48 -19.0545 2.00000 49 -19.0494 2.00000 50 -19.0256 2.00000 51 -18.9943 2.00000 52 -18.9634 2.00000 53 -18.9586 2.00000 54 -18.9539 2.00000 55 -18.9056 2.00000 56 -18.8937 2.00000 57 -18.8900 2.00000 58 -18.8884 2.00000 59 -18.8514 2.00000 60 -18.8324 2.00000 61 -18.7961 2.00000 62 -18.7732 2.00000 63 -13.4054 2.00000 64 -13.4043 2.00000 65 -12.8261 2.00000 66 -12.8214 2.00000 67 -12.7707 2.00000 68 -12.7679 2.00000 69 -12.6758 2.00000 70 -12.6709 2.00000 71 -11.4712 2.00000 72 -11.4710 2.00000 73 -11.4558 2.00000 74 -11.4522 2.00000 75 -11.4264 2.00000 76 -11.4262 2.00000 77 -11.2242 2.00000 78 -11.2227 2.00000 79 -11.1964 2.00000 80 -11.1934 2.00000 81 -11.1821 2.00000 82 -11.1817 2.00000 83 -11.1221 2.00000 84 -11.1096 2.00000 85 -11.0916 2.00000 86 -11.0855 2.00000 87 -11.0575 2.00000 88 -11.0532 2.00000 89 -11.0368 2.00000 90 -11.0314 2.00000 91 -11.0309 2.00000 92 -11.0301 2.00000 93 -11.0173 2.00000 94 -11.0150 2.00000 95 -9.3753 2.00000 96 -9.1800 2.00000 97 -9.1701 2.00000 98 -9.1163 2.00000 99 -9.0007 2.00000 100 -8.9366 2.00000 101 -8.9245 2.00000 102 -8.7521 2.00000 103 -7.9067 2.00000 104 -7.8549 2.00000 105 -7.8164 2.00000 106 -7.7030 2.00000 107 -7.6751 2.00000 108 -7.6143 2.00000 109 -7.6130 2.00000 110 -7.6026 2.00000 111 -7.5617 2.00000 112 -7.5042 2.00000 113 -7.4543 2.00000 114 -7.4460 2.00000 115 -7.4192 2.00000 116 -7.3993 2.00000 117 -7.3380 2.00000 118 -7.3213 2.00000 119 -7.3027 2.00000 120 -7.2885 2.00000 121 -7.2539 2.00000 122 -7.2062 2.00000 123 -7.1391 2.00000 124 -7.1100 2.00000 125 -7.0287 2.00000 126 -6.9074 2.00000 127 -6.8659 2.00000 128 -6.8622 2.00000 129 -6.7475 2.00000 130 -6.7401 2.00000 131 -6.6965 2.00000 132 -6.6148 2.00000 133 -6.6007 2.00000 134 -6.5885 2.00000 135 -6.5046 2.00000 136 -6.4641 2.00000 137 -6.3131 2.00000 138 -6.3004 2.00000 139 -6.2929 2.00000 140 -6.2897 2.00000 141 -6.2563 2.00000 142 -6.1677 2.00000 143 -6.1458 2.00000 144 -6.1178 2.00000 145 -5.9702 2.00000 146 -5.9321 2.00000 147 -5.7386 2.00000 148 -5.7336 2.00000 149 -5.3205 2.00000 150 -5.2112 2.00000 151 -5.1988 2.00000 152 -5.1506 2.00000 153 -4.9338 2.00000 154 -4.9160 2.00000 155 -4.8728 2.00000 156 -4.8012 2.00000 157 -4.7781 2.00000 158 -4.6416 2.00000 159 -4.5427 2.00000 160 -4.4940 2.00000 161 -4.4928 2.00000 162 -4.4920 2.00000 163 -4.4379 2.00000 164 -4.3915 2.00000 165 -4.2946 2.00000 166 -4.2788 2.00000 167 -4.2265 2.00000 168 -4.2155 2.00000 169 -3.7947 2.00000 170 -3.7592 2.00000 171 -3.7487 2.00000 172 -3.5921 2.00000 173 -3.5681 2.00000 174 -3.5262 2.00000 175 -3.4404 2.00000 176 -3.3737 2.00000 177 -3.3648 2.00000 178 -3.3642 2.00000 179 -3.3524 2.00000 180 -3.3206 2.00000 181 -3.2929 2.00000 182 -3.2619 2.00000 183 -3.2358 2.00000 184 -3.1819 2.00000 185 -3.1622 2.00000 186 -3.1599 2.00000 187 -3.1496 2.00000 188 -3.1291 2.00000 189 -3.0854 2.00000 190 -3.0717 2.00000 191 -3.0560 2.00000 192 -3.0463 2.00000 193 -2.9949 2.00000 194 -2.9648 2.00000 195 -2.9347 2.00000 196 -2.9332 2.00000 197 -2.8946 2.00000 198 -2.8141 2.00000 199 -2.8059 2.00000 200 -2.7705 2.00000 201 -2.7040 2.00000 202 -2.6893 2.00000 203 -2.6366 2.00000 204 -2.6292 2.00000 205 -2.5996 2.00000 206 -2.5563 2.00000 207 -2.5559 2.00000 208 -2.5449 2.00000 209 -2.4475 2.00000 210 -2.3656 2.00000 211 -2.2735 2.00000 212 -2.2359 2.00000 213 -2.2149 2.00000 214 -2.1893 2.00000 215 -2.1711 2.00000 216 -2.1618 2.00000 217 -2.1510 2.00000 218 -2.0381 2.00000 219 -2.0176 2.00000 220 -1.9601 2.00000 221 -1.9349 2.00000 222 -1.9006 2.00000 223 -1.8644 2.00000 224 -1.7792 2.00000 225 -1.7751 2.00000 226 -1.7533 2.00000 227 -1.7483 2.00000 228 -1.7352 2.00000 229 -1.5524 2.00000 230 -1.5519 2.00000 231 -1.5297 2.00000 232 -1.5060 2.00000 233 -1.4660 2.00000 234 -1.4540 2.00000 235 -1.3879 2.00000 236 -1.3691 2.00000 237 -1.2820 2.00000 238 -1.2725 2.00000 239 -1.2379 2.00000 240 -1.2229 2.00000 241 -1.1738 2.00000 242 -1.1673 2.00000 243 -1.1386 2.00000 244 -1.1347 2.00000 245 -1.1109 2.00000 246 -1.1107 2.00000 247 -1.0307 2.00000 248 -1.0257 2.00000 249 -1.0227 2.00000 250 -1.0091 2.00000 251 -0.9893 2.00000 252 -0.9516 2.00000 253 -0.9349 2.00000 254 -0.9198 2.00000 255 -0.9188 2.00000 256 -0.9044 2.00000 257 -0.8982 2.00000 258 -0.8938 2.00000 259 -0.8870 2.00000 260 -0.8577 2.00000 261 -0.8525 2.00000 262 -0.8316 2.00000 263 -0.8139 2.00000 264 -0.7985 2.00000 265 -0.7930 2.00000 266 -0.7929 2.00000 267 -0.7620 2.00000 268 -0.7371 2.00000 269 -0.7250 2.00000 270 -0.7102 2.00000 271 -0.6774 2.00000 272 -0.6430 2.00000 273 -0.6420 2.00000 274 -0.6380 2.00000 275 -0.6241 2.00000 276 -0.5975 2.00000 277 -0.5507 2.00000 278 -0.4966 2.00000 279 -0.3205 2.00000 280 -0.3132 2.00000 281 5.5389 0.00000 282 5.6987 0.00000 283 5.9634 0.00000 284 6.0304 0.00000 285 6.0817 0.00000 286 6.2114 0.00000 287 6.4476 0.00000 288 6.6991 0.00000 289 6.9934 0.00000 290 7.0176 0.00000 291 7.1884 0.00000 292 7.1934 0.00000 293 7.2258 0.00000 294 7.3471 0.00000 295 7.3565 0.00000 296 7.3816 0.00000 297 7.3956 0.00000 298 7.4095 0.00000 299 7.4548 0.00000 300 7.5861 0.00000 301 7.6042 0.00000 302 7.6822 0.00000 303 7.7709 0.00000 304 7.7818 0.00000 305 7.8077 0.00000 306 7.8546 0.00000 307 7.8601 0.00000 308 7.9013 0.00000 309 7.9637 0.00000 310 8.0132 0.00000 311 8.0138 0.00000 312 8.0960 0.00000 313 8.1193 0.00000 314 8.1389 0.00000 315 8.1497 0.00000 316 8.1636 0.00000 317 8.1989 0.00000 318 8.2596 0.00000 319 8.2733 0.00000 320 8.2837 0.00000 321 8.3283 0.00000 322 8.3630 0.00000 323 8.3847 0.00000 324 8.4099 0.00000 325 8.4422 0.00000 326 8.4607 0.00000 327 8.4754 0.00000 328 8.5422 0.00000 329 8.5795 0.00000 330 8.5846 0.00000 331 8.6130 0.00000 332 8.6435 0.00000 333 8.7161 0.00000 334 8.7671 0.00000 335 8.7887 0.00000 336 8.8058 0.00000 337 8.8357 0.00000 338 8.8509 0.00000 339 8.8817 0.00000 340 8.9060 0.00000 341 8.9434 0.00000 342 8.9622 0.00000 343 8.9790 0.00000 344 9.0833 0.00000 345 9.0964 0.00000 346 9.1572 0.00000 347 9.1835 0.00000 348 9.2391 0.00000 349 9.2564 0.00000 350 9.2960 0.00000 351 9.2975 0.00000 352 9.3051 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.160 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.160 -2.166 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.716 0.000 -0.000 -16.470 0.000 -0.000 -0.001 -0.001 0.000 -16.719 0.002 0.000 -16.473 0.002 -0.001 -0.002 -0.000 0.002 -16.718 -0.000 0.002 -16.473 0.000 0.000 -16.470 0.000 -0.000 -16.221 0.000 -0.000 -0.001 -0.001 0.000 -16.473 0.002 0.000 -16.224 0.002 -0.001 -0.002 -0.000 0.002 -16.473 -0.000 0.002 -16.224 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.015 -0.030 0.000 0.015 0.030 0.000 0.000 0.001 -0.001 0.001 -0.006 0.226 0.000 0.082 0.028 0.000 -0.072 -0.012 0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 3.453 0.000 0.000 -1.420 0.000 0.000 0.037 0.009 0.000 0.000 0.000 -0.015 0.082 0.000 3.276 0.029 0.000 -1.281 -0.015 0.000 0.000 0.033 -0.014 -0.006 -0.030 0.028 0.000 0.029 3.281 0.000 -0.015 -1.279 0.000 0.000 -0.021 -0.010 -0.007 0.000 0.000 -1.420 0.000 0.000 1.399 0.000 0.000 -0.029 -0.008 0.000 0.000 0.000 0.015 -0.072 0.000 -1.281 -0.015 0.000 1.296 0.001 0.000 0.000 -0.027 0.015 0.005 0.030 -0.012 0.000 -0.015 -1.279 0.000 0.001 1.287 0.000 0.000 0.017 0.009 0.009 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.001 0.000 0.033 -0.021 0.000 -0.027 0.017 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.014 -0.010 0.000 0.015 0.009 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.006 -0.007 0.000 0.005 0.009 0.000 0.000 -0.001 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3003951 Edisp (eV): -12.76939 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.54002 1163.54002 1163.54002 Ewald -5522.81680 -8378.38863 -7229.91652 0.00000 0.00000 383.40247 Hartree 5753.74717 3851.22105 4360.40472 -0.00001 0.00002 251.57679 E(xc) -2509.81202 -2514.24449 -2510.66992 0.00014 0.00003 1.26507 Local -8529.60931 -3977.91962 -5418.57558 0.00184 -0.00001 -610.77570 n-local -688.33494 -697.34217 -687.59394 -0.01478 -0.00044 -2.05189 augment 157.54575 170.58633 155.61537 -0.00140 -0.00024 -0.59688 Kinetic 10189.64056 10397.48620 10180.90383 0.06356 0.00159 -23.28959 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.93964 -15.08224 -13.72936 -0.00000 0.00000 0.38983 ------------------------------------------------------------------------------------- Total -0.03920 -0.14355 -0.02137 0.00000 0.00000 -0.07990 in kB -0.04232 -0.15498 -0.02307 0.00000 0.00000 -0.08626 external pressure = -0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.03 direct lattice vectors reciprocal lattice vectors 19.776098329 0.000000000 -0.093263609 0.050587834 -0.062755034 0.004610310 9.888049164 7.967488336 -0.046631804 0.000000000 0.125510068 0.000000000 -0.858721917 0.000000000 9.422550358 0.000500714 0.000000000 0.106174012 length of vectors 19.776318242 12.698683443 9.461599156 0.080737712 0.125510068 0.106175193 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.129E+03 0.127E-04 0.471E+02 0.128E+03 -.139E-10 -.476E+02 0.691E+00 -.136E-19 0.439E+00 -.222E-02 -.954E-06 0.224E-02 0.129E+03 -.127E-04 -.471E+02 -.128E+03 0.140E-10 0.476E+02 -.691E+00 0.136E-19 -.439E+00 0.222E-02 0.954E-06 -.224E-02 -.134E+03 0.163E-05 0.605E+02 0.134E+03 0.977E-11 -.604E+02 0.409E+00 0.000E+00 -.716E-01 0.171E-02 0.692E-06 0.145E-02 0.134E+03 -.163E-05 -.605E+02 -.134E+03 -.108E-10 0.604E+02 -.409E+00 0.000E+00 0.716E-01 -.171E-02 -.692E-06 -.145E-02 -.388E+02 -.761E+02 -.655E+02 0.383E+02 0.755E+02 0.660E+02 0.420E+00 0.597E+00 -.404E+00 -.588E-03 0.231E-02 -.429E-02 0.388E+02 -.761E+02 0.655E+02 -.383E+02 0.755E+02 -.660E+02 -.420E+00 0.597E+00 0.404E+00 0.588E-03 0.231E-02 0.429E-02 0.388E+02 0.761E+02 0.655E+02 -.383E+02 -.755E+02 -.660E+02 -.420E+00 -.597E+00 0.404E+00 0.588E-03 -.231E-02 0.429E-02 -.388E+02 0.761E+02 -.655E+02 0.383E+02 -.755E+02 0.660E+02 0.420E+00 -.597E+00 -.404E+00 -.588E-03 -.231E-02 -.429E-02 -.682E-12 0.360E-13 -.222E-11 -.246E-11 0.352E-12 -.389E-11 0.316E-28 0.000E+00 0.505E-28 0.103E-12 -.102E-12 0.219E-12 -.169E-13 0.123E-12 0.210E-13 0.257E-12 -.356E-12 0.694E-12 -.505E-28 0.000E+00 0.000E+00 -.132E-12 0.614E-13 -.849E-12 -.752E-13 -.120E-13 -.220E-13 0.510E-13 -.633E-14 -.874E-12 -.126E-28 0.000E+00 0.505E-28 -.232E-12 -.714E-13 0.280E-12 -.497E-12 -.417E-12 0.187E-11 -.234E-11 -.348E-11 0.471E-11 0.150E-28 0.000E+00 0.000E+00 -.130E-13 0.341E-13 -.218E-12 -.109E+01 0.838E+00 0.120E+01 0.102E+01 -.737E+00 -.144E+01 0.501E-01 -.737E-01 0.274E+00 -.172E-03 0.989E-04 0.139E-02 0.109E+01 0.838E+00 -.120E+01 -.102E+01 -.737E+00 0.144E+01 -.501E-01 -.737E-01 -.274E+00 0.173E-03 0.990E-04 -.139E-02 0.109E+01 -.838E+00 -.120E+01 -.102E+01 0.737E+00 0.144E+01 -.501E-01 0.737E-01 -.274E+00 0.172E-03 -.989E-04 -.139E-02 -.109E+01 -.838E+00 0.120E+01 0.102E+01 0.737E+00 -.144E+01 0.501E-01 0.737E-01 0.274E+00 -.173E-03 -.990E-04 0.139E-02 -.534E+02 0.232E+01 -.351E+01 0.523E+02 -.394E+01 0.406E+01 0.114E+01 0.163E+01 -.569E+00 -.552E-03 0.771E-03 0.762E-03 0.534E+02 0.232E+01 0.351E+01 -.523E+02 -.394E+01 -.406E+01 -.114E+01 0.163E+01 0.569E+00 0.553E-03 0.771E-03 -.762E-03 0.534E+02 -.232E+01 0.351E+01 -.523E+02 0.394E+01 -.406E+01 -.114E+01 -.163E+01 0.569E+00 0.552E-03 -.771E-03 -.762E-03 -.534E+02 -.232E+01 -.351E+01 0.523E+02 0.394E+01 0.406E+01 0.114E+01 -.163E+01 -.569E+00 -.553E-03 -.771E-03 0.762E-03 0.517E+02 0.414E+01 0.104E+02 -.544E+02 -.263E+01 -.105E+02 0.261E+01 -.149E+01 0.165E+00 -.491E-03 -.153E-03 -.456E-03 -.517E+02 0.414E+01 -.104E+02 0.544E+02 -.263E+01 0.105E+02 -.261E+01 -.149E+01 -.165E+00 0.492E-03 -.153E-03 0.457E-03 -.517E+02 -.414E+01 -.104E+02 0.544E+02 0.263E+01 0.105E+02 -.261E+01 0.149E+01 -.165E+00 0.491E-03 0.153E-03 0.456E-03 0.517E+02 -.414E+01 0.104E+02 -.544E+02 0.263E+01 -.105E+02 0.261E+01 0.149E+01 0.165E+00 -.492E-03 0.153E-03 -.457E-03 0.111E+02 -.546E-05 -.481E+02 -.114E+02 0.838E-11 0.483E+02 0.305E+00 0.542E-19 -.272E+00 0.919E-03 0.734E-06 0.317E-02 -.111E+02 0.546E-05 0.481E+02 0.114E+02 -.709E-11 -.483E+02 -.305E+00 -.542E-19 0.272E+00 -.919E-03 -.734E-06 -.317E-02 0.328E+02 -.850E-05 0.669E+02 -.334E+02 0.469E-11 -.673E+02 0.607E+00 -.542E-19 0.564E+00 -.196E-02 0.488E-06 -.253E-02 -.328E+02 0.850E-05 -.669E+02 0.334E+02 -.469E-11 0.673E+02 -.607E+00 0.542E-19 -.564E+00 0.196E-02 -.488E-06 0.253E-02 0.147E+02 -.770E+02 0.299E+02 -.151E+02 0.772E+02 -.303E+02 0.350E+00 -.566E-01 0.304E+00 -.389E-04 0.140E-03 0.104E-02 -.147E+02 -.770E+02 -.299E+02 0.151E+02 0.772E+02 0.303E+02 -.350E+00 -.566E-01 -.304E+00 0.393E-04 0.141E-03 -.104E-02 -.147E+02 0.770E+02 -.299E+02 0.151E+02 -.772E+02 0.303E+02 -.350E+00 0.566E-01 -.304E+00 0.389E-04 -.140E-03 -.104E-02 0.147E+02 0.770E+02 0.299E+02 -.151E+02 -.772E+02 -.303E+02 0.350E+00 0.566E-01 0.304E+00 -.393E-04 -.141E-03 0.104E-02 0.221E+02 -.218E+03 0.967E+02 -.322E+02 0.254E+03 -.116E+03 0.101E+02 -.359E+02 0.192E+02 0.475E-03 -.430E-03 -.126E-02 -.221E+02 -.218E+03 -.967E+02 0.322E+02 0.254E+03 0.116E+03 -.101E+02 -.359E+02 -.192E+02 -.474E-03 -.431E-03 0.126E-02 -.221E+02 0.218E+03 -.967E+02 0.322E+02 -.254E+03 0.116E+03 -.101E+02 0.359E+02 -.192E+02 -.475E-03 0.430E-03 0.126E-02 0.221E+02 0.218E+03 0.967E+02 -.322E+02 -.254E+03 -.116E+03 0.101E+02 0.359E+02 0.192E+02 0.474E-03 0.431E-03 -.126E-02 0.942E+01 0.228E+03 0.110E+03 -.177E+02 -.264E+03 -.131E+03 0.827E+01 0.365E+02 0.218E+02 -.162E-02 -.175E-02 0.213E-02 -.942E+01 0.228E+03 -.110E+03 0.177E+02 -.264E+03 0.131E+03 -.827E+01 0.365E+02 -.218E+02 0.162E-02 -.175E-02 -.213E-02 -.942E+01 -.228E+03 -.110E+03 0.177E+02 0.264E+03 0.131E+03 -.827E+01 -.365E+02 -.218E+02 0.162E-02 0.175E-02 -.213E-02 0.942E+01 -.228E+03 0.110E+03 -.177E+02 0.264E+03 -.131E+03 0.827E+01 -.365E+02 0.218E+02 -.162E-02 0.175E-02 0.213E-02 0.378E+02 0.633E+01 -.231E+03 -.524E+02 -.695E+01 0.272E+03 0.146E+02 0.575E+00 -.412E+02 0.937E-03 0.267E-02 -.217E-02 -.378E+02 0.633E+01 0.231E+03 0.524E+02 -.695E+01 -.272E+03 -.146E+02 0.575E+00 0.412E+02 -.937E-03 0.267E-02 0.217E-02 -.378E+02 -.633E+01 0.231E+03 0.524E+02 0.695E+01 -.272E+03 -.146E+02 -.575E+00 0.412E+02 -.937E-03 -.267E-02 0.217E-02 0.378E+02 -.633E+01 -.231E+03 -.524E+02 0.695E+01 0.272E+03 0.146E+02 -.575E+00 -.412E+02 0.937E-03 -.267E-02 -.217E-02 -.112E+02 -.199E+03 0.108E+03 0.264E+01 0.233E+03 -.127E+03 0.865E+01 -.340E+02 0.183E+02 -.229E-02 0.124E-02 0.102E-02 0.112E+02 -.199E+03 -.108E+03 -.264E+01 0.233E+03 0.127E+03 -.865E+01 -.340E+02 -.183E+02 0.229E-02 0.124E-02 -.102E-02 0.112E+02 0.199E+03 -.108E+03 -.264E+01 -.233E+03 0.127E+03 -.865E+01 0.340E+02 -.183E+02 0.229E-02 -.124E-02 -.102E-02 -.112E+02 0.199E+03 0.108E+03 0.264E+01 -.233E+03 -.127E+03 0.865E+01 0.340E+02 0.183E+02 -.229E-02 -.124E-02 0.102E-02 0.126E+02 0.196E+03 0.106E+03 -.235E+02 -.228E+03 -.123E+03 0.110E+02 0.319E+02 0.170E+02 0.120E-02 -.105E-02 0.124E-02 -.126E+02 0.196E+03 -.106E+03 0.235E+02 -.228E+03 0.123E+03 -.110E+02 0.319E+02 -.170E+02 -.120E-02 -.105E-02 -.124E-02 -.126E+02 -.196E+03 -.106E+03 0.235E+02 0.228E+03 0.123E+03 -.110E+02 -.319E+02 -.170E+02 -.120E-02 0.105E-02 -.124E-02 0.126E+02 -.196E+03 0.106E+03 -.235E+02 0.228E+03 -.123E+03 0.110E+02 -.319E+02 0.170E+02 0.120E-02 0.105E-02 0.124E-02 0.247E+02 0.397E+00 -.223E+03 -.371E+02 0.107E+00 0.262E+03 0.125E+02 -.486E+00 -.395E+02 0.473E-03 -.942E-03 0.450E-02 -.247E+02 0.397E+00 0.223E+03 0.371E+02 0.107E+00 -.262E+03 -.125E+02 -.486E+00 0.395E+02 -.472E-03 -.942E-03 -.450E-02 -.247E+02 -.397E+00 0.223E+03 0.371E+02 -.107E+00 -.262E+03 -.125E+02 0.486E+00 0.395E+02 -.473E-03 0.942E-03 -.450E-02 0.247E+02 -.397E+00 -.223E+03 -.371E+02 -.107E+00 0.262E+03 0.125E+02 0.486E+00 -.395E+02 0.472E-03 0.942E-03 0.450E-02 -.245E+03 -.475E+02 -.140E+02 0.286E+03 0.538E+02 0.184E+02 -.402E+02 -.629E+01 -.446E+01 -.194E-02 0.225E-04 -.153E-02 0.245E+03 -.475E+02 0.140E+02 -.286E+03 0.538E+02 -.184E+02 0.402E+02 -.629E+01 0.446E+01 0.194E-02 0.232E-04 0.153E-02 0.245E+03 0.475E+02 0.140E+02 -.286E+03 -.538E+02 -.184E+02 0.402E+02 0.629E+01 0.446E+01 0.194E-02 -.225E-04 0.153E-02 -.245E+03 0.475E+02 -.140E+02 0.286E+03 -.538E+02 0.184E+02 -.402E+02 0.629E+01 -.446E+01 -.194E-02 -.232E-04 -.153E-02 -.277E+03 0.207E+02 0.314E+00 0.324E+03 -.224E+02 -.554E-02 -.474E+02 0.167E+01 -.309E+00 0.907E-03 -.329E-04 0.150E-02 0.277E+03 0.207E+02 -.314E+00 -.324E+03 -.224E+02 0.554E-02 0.474E+02 0.167E+01 0.309E+00 -.907E-03 -.336E-04 -.150E-02 0.277E+03 -.207E+02 -.314E+00 -.324E+03 0.224E+02 0.554E-02 0.474E+02 -.167E+01 0.309E+00 -.907E-03 0.329E-04 -.150E-02 -.277E+03 -.207E+02 0.314E+00 0.324E+03 0.224E+02 -.554E-02 -.474E+02 -.167E+01 -.309E+00 0.907E-03 0.336E-04 0.150E-02 -.908E+01 -.387E-05 -.115E+03 -.555E+01 -.692E-12 0.829E+02 0.147E+02 -.542E-19 0.323E+02 -.454E-02 0.269E-06 0.808E-02 0.908E+01 0.387E-05 0.115E+03 0.555E+01 -.268E-11 -.829E+02 -.147E+02 0.542E-19 -.323E+02 0.454E-02 -.269E-06 -.808E-02 0.159E-02 0.702E-05 -.101E+03 -.443E+01 0.435E-11 0.676E+02 0.445E+01 0.000E+00 0.330E+02 0.542E-03 -.244E-06 -.391E-02 -.159E-02 -.702E-05 0.101E+03 0.443E+01 -.242E-11 -.676E+02 -.445E+01 0.000E+00 -.330E+02 -.542E-03 0.244E-06 0.391E-02 0.226E+02 0.522E+02 -.205E+01 -.275E+02 -.196E+02 -.659E+01 0.490E+01 -.326E+02 0.867E+01 -.170E-02 0.191E-02 -.190E-03 -.226E+02 0.522E+02 0.205E+01 0.275E+02 -.196E+02 0.659E+01 -.490E+01 -.326E+02 -.867E+01 0.170E-02 0.191E-02 0.190E-03 -.226E+02 -.522E+02 0.205E+01 0.275E+02 0.196E+02 0.659E+01 -.490E+01 0.326E+02 -.867E+01 0.170E-02 -.191E-02 0.190E-03 0.226E+02 -.522E+02 -.205E+01 -.275E+02 0.196E+02 -.659E+01 0.490E+01 0.326E+02 0.867E+01 -.170E-02 -.191E-02 -.190E-03 0.202E+02 -.110E+03 0.132E+03 -.575E+02 0.104E+03 -.147E+03 0.374E+02 0.593E+01 0.147E+02 -.100E-02 0.559E-03 0.299E-02 -.202E+02 -.110E+03 -.132E+03 0.575E+02 0.104E+03 0.147E+03 -.374E+02 0.593E+01 -.147E+02 0.100E-02 0.559E-03 -.299E-02 -.202E+02 0.110E+03 -.132E+03 0.575E+02 -.104E+03 0.147E+03 -.374E+02 -.593E+01 -.147E+02 0.100E-02 -.559E-03 -.299E-02 0.202E+02 0.110E+03 0.132E+03 -.575E+02 -.104E+03 -.147E+03 0.374E+02 -.593E+01 0.147E+02 -.100E-02 -.559E-03 0.299E-02 0.238E+02 0.104E+03 0.101E+03 -.601E+02 -.914E+02 -.102E+03 0.362E+02 -.131E+02 0.970E+00 0.442E-02 0.208E-03 -.837E-02 -.238E+02 0.104E+03 -.101E+03 0.601E+02 -.914E+02 0.102E+03 -.362E+02 -.131E+02 -.970E+00 -.442E-02 0.208E-03 0.837E-02 -.238E+02 -.104E+03 -.101E+03 0.601E+02 0.914E+02 0.102E+03 -.362E+02 0.131E+02 -.970E+00 -.442E-02 -.208E-03 0.837E-02 0.238E+02 -.104E+03 0.101E+03 -.601E+02 0.914E+02 -.102E+03 0.362E+02 0.131E+02 0.970E+00 0.442E-02 -.208E-03 -.837E-02 -.212E+02 0.325E+02 -.261E+02 0.436E+02 -.110E+02 0.386E+02 -.223E+02 -.216E+02 -.125E+02 0.102E-02 -.209E-02 0.348E-02 0.212E+02 0.325E+02 0.261E+02 -.436E+02 -.110E+02 -.386E+02 0.223E+02 -.216E+02 0.125E+02 -.102E-02 -.209E-02 -.348E-02 0.212E+02 -.325E+02 0.261E+02 -.436E+02 0.110E+02 -.386E+02 0.223E+02 0.216E+02 0.125E+02 -.102E-02 0.209E-02 -.348E-02 -.212E+02 -.325E+02 -.261E+02 0.436E+02 0.110E+02 0.386E+02 -.223E+02 0.216E+02 -.125E+02 0.102E-02 0.209E-02 0.348E-02 0.303E+02 0.482E-05 -.527E+02 -.584E+02 -.111E-11 0.300E+02 0.281E+02 -.271E-19 0.227E+02 -.190E-03 -.530E-06 -.630E-02 -.303E+02 -.482E-05 0.527E+02 0.584E+02 0.342E-11 -.300E+02 -.281E+02 0.271E-19 -.227E+02 0.190E-03 0.530E-06 0.630E-02 -.730E+02 -.265E-05 -.345E+02 0.807E+02 -.777E-14 0.358E+02 -.782E+01 0.000E+00 -.135E+01 0.131E-03 0.464E-07 0.925E-03 0.730E+02 0.265E-05 0.345E+02 -.807E+02 -.727E-12 -.358E+02 0.782E+01 0.000E+00 0.135E+01 -.131E-03 -.464E-07 -.925E-03 0.298E+02 -.375E-06 -.924E+02 -.335E+02 -.306E-12 0.100E+03 0.378E+01 -.339E-20 -.753E+01 -.602E-04 0.642E-07 0.718E-03 -.298E+02 0.375E-06 0.924E+02 0.335E+02 -.270E-12 -.100E+03 -.378E+01 0.339E-20 0.753E+01 0.602E-04 -.642E-07 -.718E-03 -.536E+02 -.285E-05 -.363E+02 0.603E+02 0.158E-12 0.392E+02 -.675E+01 -.424E-21 -.281E+01 -.887E-05 -.584E-07 -.612E-03 0.536E+02 0.285E-05 0.363E+02 -.603E+02 0.186E-12 -.392E+02 0.675E+01 0.424E-21 0.281E+01 0.887E-05 0.584E-07 0.612E-03 0.475E+02 0.109E-05 -.879E+02 -.526E+02 0.450E-12 0.946E+02 0.512E+01 0.000E+00 -.669E+01 0.252E-03 -.299E-07 -.684E-03 -.475E+02 -.109E-05 0.879E+02 0.526E+02 -.158E-12 -.946E+02 -.512E+01 0.000E+00 0.669E+01 -.252E-03 0.299E-07 0.684E-03 -.348E+02 0.297E+02 -.480E+02 0.391E+02 -.318E+02 0.532E+02 -.432E+01 0.214E+01 -.514E+01 -.148E-03 0.174E-03 -.391E-03 0.348E+02 0.297E+02 0.480E+02 -.391E+02 -.318E+02 -.532E+02 0.432E+01 0.214E+01 0.514E+01 0.148E-03 0.174E-03 0.391E-03 0.348E+02 -.297E+02 0.480E+02 -.391E+02 0.318E+02 -.532E+02 0.432E+01 -.214E+01 0.514E+01 0.148E-03 -.174E-03 0.391E-03 -.348E+02 -.297E+02 -.480E+02 0.391E+02 0.318E+02 0.532E+02 -.432E+01 -.214E+01 -.514E+01 -.148E-03 -.174E-03 -.391E-03 0.405E+02 0.640E+02 0.221E+02 -.446E+02 -.700E+02 -.243E+02 0.418E+01 0.594E+01 0.218E+01 -.403E-03 -.490E-04 -.453E-03 -.405E+02 0.640E+02 -.221E+02 0.446E+02 -.700E+02 0.243E+02 -.418E+01 0.594E+01 -.218E+01 0.403E-03 -.492E-04 0.453E-03 -.405E+02 -.640E+02 -.221E+02 0.446E+02 0.700E+02 0.243E+02 -.418E+01 -.594E+01 -.218E+01 0.403E-03 0.490E-04 0.453E-03 0.405E+02 -.640E+02 0.221E+02 -.446E+02 0.700E+02 -.243E+02 0.418E+01 -.594E+01 0.218E+01 -.403E-03 0.492E-04 -.453E-03 -.611E+02 -.161E+02 0.487E+02 0.679E+02 0.153E+02 -.528E+02 -.674E+01 0.815E+00 0.418E+01 -.962E-04 0.212E-03 0.268E-03 0.611E+02 -.161E+02 -.487E+02 -.679E+02 0.153E+02 0.528E+02 0.674E+01 0.815E+00 -.418E+01 0.963E-04 0.212E-03 -.268E-03 0.611E+02 0.161E+02 -.487E+02 -.679E+02 -.153E+02 0.528E+02 0.674E+01 -.815E+00 -.418E+01 0.962E-04 -.212E-03 -.268E-03 -.611E+02 0.161E+02 0.487E+02 0.679E+02 -.153E+02 -.528E+02 -.674E+01 -.815E+00 0.418E+01 -.963E-04 -.212E-03 0.268E-03 -.267E+02 -.480E+02 -.245E+02 0.287E+02 0.517E+02 0.312E+02 -.204E+01 -.377E+01 -.665E+01 -.343E-03 0.293E-03 0.686E-03 0.267E+02 -.480E+02 0.245E+02 -.287E+02 0.517E+02 -.312E+02 0.204E+01 -.377E+01 0.665E+01 0.343E-03 0.293E-03 -.686E-03 0.267E+02 0.480E+02 0.245E+02 -.287E+02 -.517E+02 -.312E+02 0.204E+01 0.377E+01 0.665E+01 0.343E-03 -.293E-03 -.686E-03 -.267E+02 0.480E+02 -.245E+02 0.287E+02 -.517E+02 0.312E+02 -.204E+01 0.377E+01 -.665E+01 -.343E-03 -.293E-03 0.686E-03 -.484E+02 0.272E+02 0.659E+02 0.536E+02 -.276E+02 -.724E+02 -.517E+01 0.366E+00 0.656E+01 -.236E-03 -.140E-03 -.230E-03 0.484E+02 0.272E+02 -.659E+02 -.536E+02 -.276E+02 0.724E+02 0.517E+01 0.366E+00 -.656E+01 0.236E-03 -.140E-03 0.230E-03 0.484E+02 -.272E+02 -.659E+02 -.536E+02 0.276E+02 0.724E+02 0.517E+01 -.366E+00 -.656E+01 0.236E-03 0.140E-03 0.230E-03 -.484E+02 -.272E+02 0.659E+02 0.536E+02 0.276E+02 -.724E+02 -.517E+01 -.366E+00 0.656E+01 -.236E-03 0.140E-03 -.230E-03 -.330E+02 0.520E+02 -.232E+02 0.360E+02 -.561E+02 0.293E+02 -.301E+01 0.416E+01 -.611E+01 0.153E-04 -.958E-04 -.110E-02 0.330E+02 0.520E+02 0.232E+02 -.360E+02 -.561E+02 -.293E+02 0.301E+01 0.416E+01 0.611E+01 -.152E-04 -.958E-04 0.110E-02 0.330E+02 -.520E+02 0.232E+02 -.360E+02 0.561E+02 -.293E+02 0.301E+01 -.416E+01 0.611E+01 -.153E-04 0.958E-04 0.110E-02 -.330E+02 -.520E+02 -.232E+02 0.360E+02 0.561E+02 0.293E+02 -.301E+01 -.416E+01 -.611E+01 0.152E-04 0.958E-04 -.110E-02 -.449E+00 0.809E+02 -.274E+01 0.914E+00 -.886E+02 0.214E+01 -.476E+00 0.772E+01 0.593E+00 0.444E-04 -.152E-03 0.408E-03 0.449E+00 0.809E+02 0.274E+01 -.914E+00 -.886E+02 -.214E+01 0.476E+00 0.772E+01 -.593E+00 -.444E-04 -.152E-03 -.408E-03 0.449E+00 -.809E+02 0.274E+01 -.914E+00 0.886E+02 -.214E+01 0.476E+00 -.772E+01 -.593E+00 -.444E-04 0.152E-03 -.408E-03 -.449E+00 -.809E+02 -.274E+01 0.914E+00 0.886E+02 0.214E+01 -.476E+00 -.772E+01 0.593E+00 0.444E-04 0.152E-03 0.408E-03 0.449E+02 -.134E+02 0.217E+02 -.517E+02 0.154E+02 -.255E+02 0.675E+01 -.200E+01 0.375E+01 0.137E-04 -.159E-03 0.589E-03 -.449E+02 -.134E+02 -.217E+02 0.517E+02 0.154E+02 0.255E+02 -.675E+01 -.200E+01 -.375E+01 -.136E-04 -.159E-03 -.589E-03 -.449E+02 0.134E+02 -.217E+02 0.517E+02 -.154E+02 0.255E+02 -.675E+01 0.200E+01 -.375E+01 -.137E-04 0.159E-03 -.589E-03 0.449E+02 0.134E+02 0.217E+02 -.517E+02 -.154E+02 -.255E+02 0.675E+01 0.200E+01 0.375E+01 0.136E-04 0.159E-03 0.589E-03 -.599E+02 -.674E-06 0.145E+02 0.670E+02 -.538E-12 -.169E+02 -.707E+01 0.169E-20 0.238E+01 -.169E-03 -.110E-06 -.590E-03 0.599E+02 0.674E-06 -.145E+02 -.670E+02 0.104E-11 0.169E+02 0.707E+01 -.169E-20 -.238E+01 0.169E-03 0.110E-06 0.590E-03 0.123E+02 0.390E-06 -.793E+02 -.127E+02 0.457E-12 0.874E+02 0.398E+00 -.132E-22 -.808E+01 -.507E-04 -.856E-07 -.401E-03 -.123E+02 -.390E-06 0.793E+02 0.127E+02 -.203E-12 -.874E+02 -.398E+00 0.132E-22 0.808E+01 0.507E-04 0.856E-07 0.401E-03 ----------------------------------------------------------------------------------------------- -.148E-09 -.558E-10 0.484E-10 0.394E-12 -.509E-12 0.384E-12 0.160E-13 -.355E-14 -.107E-13 -.254E-11 -.312E-11 -.180E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41847 0.00000 3.92568 0.003892 -0.000000 0.009060 5.49890 0.00000 5.40361 -0.003892 -0.000000 -0.009060 2.95316 0.00000 8.67952 0.017260 -0.000000 -0.007055 15.96422 0.00000 0.64977 -0.017260 -0.000000 0.007055 22.90553 4.95547 7.81612 0.001138 -0.020014 0.018192 15.78794 4.95547 1.41990 -0.001138 -0.020014 -0.018192 5.89989 3.01201 1.46653 -0.001138 0.020014 -0.018192 13.01748 3.01201 7.86276 0.001138 0.020014 0.018192 9.45869 0.00000 4.66464 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.51466 3.98374 4.68796 0.000000 -0.000000 0.000000 14.40271 3.98374 4.64133 0.000000 -0.000000 0.000000 19.59778 4.00780 2.22795 -0.017309 0.012937 0.043390 19.09569 4.00780 7.00808 0.017309 0.012937 -0.043390 9.20764 3.95968 7.05471 0.017309 -0.012937 -0.043390 9.70973 3.95968 2.27458 -0.017309 -0.012937 0.043390 21.23745 5.26342 4.75232 0.024416 -0.001720 -0.001004 17.45603 5.26342 4.48370 -0.024416 -0.001720 0.001004 7.56798 2.70407 4.53033 -0.024416 0.001720 0.001004 11.34940 2.70407 4.79896 0.024416 0.001720 -0.001004 16.98993 2.73582 9.24144 -0.007164 0.018768 0.008513 21.70354 2.73582 -0.00542 0.007164 0.018768 -0.008513 11.81549 5.23167 0.04121 0.007164 -0.018768 -0.008513 7.10188 5.23167 9.28807 -0.007164 -0.018768 0.008513 3.94870 0.00000 2.49349 -0.042883 -0.000000 -0.015243 14.96868 0.00000 6.83579 0.042883 -0.000000 0.015243 2.19366 0.00000 5.56585 0.022739 -0.000000 0.045659 16.72372 0.00000 3.76344 -0.022739 -0.000000 -0.045659 23.32112 6.17817 1.21207 0.002117 0.000469 -0.006963 15.37235 6.17817 8.02396 -0.002117 0.000469 0.006963 5.48430 1.78932 8.07059 -0.002117 -0.000469 0.006963 13.43307 1.78932 1.25870 0.002117 -0.000469 -0.006963 20.37396 3.87246 8.58047 -0.023347 -0.023272 -0.017848 18.31952 3.87246 0.65555 0.023347 -0.023272 0.017848 8.43147 4.09503 0.70219 0.023347 0.023272 0.017848 10.48591 4.09503 8.62710 -0.023347 0.023272 -0.017848 20.83849 4.13724 3.87894 0.005884 -0.012801 0.033162 17.85498 4.13724 5.35709 -0.005884 -0.012801 -0.033162 7.96693 3.83025 5.40372 -0.005884 0.012801 -0.033162 10.95044 3.83025 3.92557 0.005884 0.012801 0.033162 20.64556 5.10994 6.09446 -0.017767 -0.023866 -0.000397 18.04791 5.10994 3.14156 0.017767 -0.023866 0.000397 8.15986 2.85755 3.18819 0.017767 0.023866 0.000397 10.75751 2.85755 6.14109 -0.017767 0.023866 -0.000397 20.79913 6.55743 4.12826 0.013659 0.046033 0.035666 17.89434 6.55743 5.10777 -0.013659 0.046033 -0.035666 8.00629 1.41006 5.15440 -0.013659 -0.046033 -0.035666 10.91109 1.41006 4.17489 0.013659 -0.046033 0.035666 20.31748 1.45037 8.82187 -0.010574 -0.022819 -0.023681 18.37600 1.45037 0.41415 0.010574 -0.022819 0.023681 8.48795 6.51712 0.46078 0.010574 0.022819 0.023681 10.42943 6.51712 8.86850 -0.010574 0.022819 -0.023681 21.17736 2.91294 1.37794 -0.004039 0.006181 0.003779 17.51612 2.91294 7.85809 0.004039 0.006181 -0.003779 7.62807 5.05455 7.90472 0.004039 -0.006181 -0.003779 11.28931 5.05455 1.42457 -0.004039 -0.006181 0.003779 22.72328 5.33312 4.87377 0.020679 0.018064 -0.019046 15.97019 5.33312 4.36225 -0.020679 0.018064 0.019046 6.08214 2.63437 4.40888 -0.020679 -0.018064 0.019046 12.83523 2.63437 4.92041 0.020679 -0.018064 -0.019046 3.39583 2.67922 0.08736 0.022634 -0.021909 0.034235 15.52155 2.67922 9.24193 -0.022634 -0.021909 -0.034235 25.40960 5.28826 9.19530 -0.022634 0.021909 -0.034235 13.28388 5.28826 0.04072 0.022634 0.021909 0.034235 0.78644 0.00000 1.92214 0.022000 -0.000000 0.128407 18.13094 0.00000 7.40715 -0.022000 -0.000000 -0.128407 9.98237 0.00000 6.61720 0.013497 -0.000000 -0.004163 8.93501 0.00000 2.71209 -0.013497 -0.000000 0.004163 3.57102 2.71583 6.02108 -0.018706 -0.026711 0.013608 15.34636 2.71583 3.30821 0.018706 -0.026711 -0.013608 25.23441 5.25166 3.26158 0.018706 0.026711 -0.013608 13.45907 5.25166 5.97445 -0.018706 0.026711 0.013608 20.31955 5.80697 1.47459 0.014127 -0.002201 0.008478 18.37392 5.80697 7.76143 -0.014127 -0.002201 -0.008478 8.48587 2.16052 7.80806 -0.014127 0.002201 -0.008478 10.43150 2.16052 1.52123 0.014127 0.002201 0.008478 19.77267 2.21655 6.19049 -0.003204 -0.003953 0.016495 18.92081 2.21655 3.04553 0.003204 -0.003953 -0.016495 9.03276 5.75094 3.09217 0.003204 0.003953 -0.016495 9.88462 5.75094 6.23712 -0.003204 0.003953 0.016495 3.62433 3.00554 3.13003 0.008021 -0.014578 0.011486 15.29304 3.00554 6.19926 -0.008021 -0.014578 -0.011486 25.18109 4.96195 6.15263 -0.008021 0.014578 -0.011486 13.51238 4.96195 3.08340 0.008021 0.014578 0.011486 12.20047 0.00000 7.94078 0.040392 -0.000000 0.057088 6.71691 0.00000 1.38851 -0.040392 -0.000000 -0.057088 1.75521 0.00000 2.10370 -0.065899 -0.000000 -0.064114 17.16217 0.00000 7.22559 0.065899 -0.000000 0.064114 0.36042 0.00000 2.79708 -0.034586 -0.000000 -0.039347 18.55696 0.00000 6.53221 0.034586 -0.000000 0.039347 10.89930 0.00000 7.01520 -0.020339 -0.000000 0.056761 8.01808 0.00000 2.31408 0.020339 -0.000000 -0.056761 9.39524 0.00000 7.39141 0.000092 -0.000000 -0.024069 9.52214 0.00000 1.93787 -0.000092 -0.000000 0.024069 4.18280 2.38689 6.74823 0.011516 0.031730 0.033938 14.73457 2.38689 2.58106 -0.011516 0.031730 -0.033938 24.62262 5.58060 2.53443 -0.011516 -0.031730 -0.033938 14.07085 5.58060 6.70160 0.011516 -0.031730 0.033938 3.03664 1.92499 5.74561 0.052216 0.017173 0.023184 15.88073 1.92499 3.58368 -0.052216 0.017173 -0.023184 25.76878 6.04250 3.53705 -0.052216 -0.017173 -0.023184 12.92469 6.04250 5.69898 0.052216 -0.017173 0.023184 21.16489 5.70940 0.97607 -0.038977 0.003763 0.025822 17.52859 5.70940 8.25995 0.038977 0.003763 -0.025822 7.64054 2.25809 8.30658 0.038977 -0.003763 -0.025822 11.27684 2.25809 1.02270 -0.038977 -0.003763 0.025822 20.59441 6.27387 2.30015 -0.020587 -0.064849 0.054753 18.09907 6.27387 6.93587 0.020587 -0.064849 -0.054753 8.21102 1.69361 6.98250 0.020587 0.064849 -0.054753 10.70636 1.69361 2.34678 -0.020587 0.064849 0.054753 20.39485 2.16871 5.44045 -0.021980 0.038545 0.014493 18.29862 2.16871 3.79557 0.021980 0.038545 -0.014493 8.41058 5.79878 3.84220 0.021980 -0.038545 -0.014493 10.50680 5.79878 5.48709 -0.021980 -0.038545 0.014493 20.16746 1.70032 6.93262 -0.027680 -0.002200 -0.044042 18.52601 1.70032 2.30341 0.027680 -0.002200 0.044042 8.63796 6.26717 2.35004 0.027680 0.002200 0.044042 10.27941 6.26717 6.97925 -0.027680 0.002200 -0.044042 3.67712 2.02138 3.04912 0.016671 -0.018071 0.004933 15.24026 2.02138 6.28017 -0.016671 -0.018071 -0.004933 25.12831 5.94611 6.23354 -0.016671 0.018071 -0.004933 13.56517 5.94611 3.00248 0.016671 0.018071 0.004933 22.56299 3.24001 2.57051 -0.036889 -0.014885 0.000515 16.13049 3.24001 6.66552 0.036889 -0.014885 -0.000515 6.24244 4.72748 6.71215 0.036889 0.014885 -0.000515 12.67494 4.72748 2.61714 -0.036889 0.014885 0.000515 13.15009 0.00000 7.65095 0.029523 -0.000000 -0.003034 5.76729 0.00000 1.67833 -0.029523 -0.000000 0.003034 12.17656 0.00000 8.92302 0.018330 -0.000000 -0.039969 6.74082 0.00000 0.40627 -0.018330 -0.000000 0.039969 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1158097740 eV energy without entropy= -689.1158097740 energy(sigma->0) = -689.11580977 d Force = 0.6313615E-02[ 0.290E-02, 0.973E-02] d Energy = 0.6445249E-02-0.132E-03 d Force =-0.2712176E+01[-0.267E+01,-0.275E+01] d Ewald =-0.2547699E+01-0.164E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2494698E-02 (-0.1216331E+00) number of electron 559.9999934 magnetization augmentation part 35.1091782 magnetization free energy = -0.676343931042E+03 energy without entropy= -0.676343931042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2380544E-02 (-0.2835773E-02) number of electron 559.9999934 magnetization augmentation part 35.1104062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9047 0.9047 free energy = -0.676346311587E+03 energy without entropy= -0.676346311587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.1423205E-03 (-0.6002458E-04) number of electron 559.9999934 magnetization augmentation part 35.1102547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 1.1545 1.4159 free energy = -0.676346169266E+03 energy without entropy= -0.676346169266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3730165E-04 (-0.3389552E-04) number of electron 559.9999934 magnetization augmentation part 35.1102002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3227 1.9523 1.0079 1.0079 free energy = -0.676346131964E+03 energy without entropy= -0.676346131964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4683243E-06 (-0.5076477E-05) number of electron 559.9999934 magnetization augmentation part 35.1102002 magnetization free energy = -0.676346132433E+03 energy without entropy= -0.676346132433E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2229 2 -35.2229 3 -34.9481 4 -34.9481 5 -34.7999 6 -34.7999 7 -34.7999 8 -34.7999 9 -38.8226 10 -39.0087 11 -38.8093 12 -38.8093 13 -38.8266 14 -38.8266 15 -38.8266 16 -38.8266 17 -94.9557 18 -94.9557 19 -94.9557 20 -94.9557 21 -94.7151 22 -94.7150 23 -94.7151 24 -94.7150 25 -93.7325 26 -93.7325 27 -93.2035 28 -93.2035 29 -93.0403 30 -93.0403 31 -93.0403 32 -93.0403 33 -74.2942 34 -74.2942 35 -74.2942 36 -74.2942 37 -74.4788 38 -74.4788 39 -74.4788 40 -74.4788 41 -74.4439 42 -74.4439 43 -74.4439 44 -74.4439 45 -74.6244 46 -74.6244 47 -74.6244 48 -74.6244 49 -74.4690 50 -74.4690 51 -74.4690 52 -74.4690 53 -74.3731 54 -74.3730 55 -74.3731 56 -74.3730 57 -74.5355 58 -74.5355 59 -74.5355 60 -74.5355 61 -74.0513 62 -74.0513 63 -74.0513 64 -74.0513 65 -74.9935 66 -74.9935 67 -74.6270 68 -74.6270 69 -74.9101 70 -74.9101 71 -74.9101 72 -74.9101 73 -74.7634 74 -74.7635 75 -74.7634 76 -74.7635 77 -75.1180 78 -75.1180 79 -75.1180 80 -75.1180 81 -74.9676 82 -74.9676 83 -74.9676 84 -74.9676 85 -74.8967 86 -74.8967 87 -38.4891 88 -38.4891 89 -38.8474 90 -38.8474 91 -37.7819 92 -37.7819 93 -38.7464 94 -38.7464 95 -38.0689 96 -38.0689 97 -38.0689 98 -38.0689 99 -38.3622 100 -38.3622 101 -38.3622 102 -38.3622 103 -38.2124 104 -38.2125 105 -38.2124 106 -38.2125 107 -38.3646 108 -38.3646 109 -38.3646 110 -38.3646 111 -38.8453 112 -38.8452 113 -38.8453 114 -38.8452 115 -38.5804 116 -38.5803 117 -38.5804 118 -38.5803 119 -38.4745 120 -38.4745 121 -38.4745 122 -38.4745 123 -38.2915 124 -38.2915 125 -38.2915 126 -38.2915 127 -38.3919 128 -38.3919 129 -38.5252 130 -38.5252 E-fermi : -0.0075 XC(G=0): -8.6862 alpha+bet : -7.9390 Fermi energy: -0.0074897736 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9485 2.00000 2 -27.9484 2.00000 3 -27.6882 2.00000 4 -27.6882 2.00000 5 -27.5368 2.00000 6 -27.5367 2.00000 7 -27.5311 2.00000 8 -27.5310 2.00000 9 -23.4129 2.00000 10 -23.4032 2.00000 11 -23.3449 2.00000 12 -23.3414 2.00000 13 -23.1527 2.00000 14 -23.1473 2.00000 15 -23.0916 2.00000 16 -23.0871 2.00000 17 -19.8832 2.00000 18 -19.8434 2.00000 19 -19.8347 2.00000 20 -19.7943 2.00000 21 -19.7719 2.00000 22 -19.7439 2.00000 23 -19.7433 2.00000 24 -19.7431 2.00000 25 -19.6636 2.00000 26 -19.6622 2.00000 27 -19.6390 2.00000 28 -19.6155 2.00000 29 -19.5531 2.00000 30 -19.5497 2.00000 31 -19.5476 2.00000 32 -19.5472 2.00000 33 -19.5199 2.00000 34 -19.5166 2.00000 35 -19.4822 2.00000 36 -19.4745 2.00000 37 -19.2560 2.00000 38 -19.2034 2.00000 39 -19.1756 2.00000 40 -19.1739 2.00000 41 -19.1717 2.00000 42 -19.1609 2.00000 43 -19.1552 2.00000 44 -19.1468 2.00000 45 -19.1463 2.00000 46 -19.1379 2.00000 47 -19.0734 2.00000 48 -19.0547 2.00000 49 -19.0523 2.00000 50 -19.0076 2.00000 51 -18.9921 2.00000 52 -18.9577 2.00000 53 -18.9565 2.00000 54 -18.9467 2.00000 55 -18.8961 2.00000 56 -18.8862 2.00000 57 -18.8845 2.00000 58 -18.8797 2.00000 59 -18.8602 2.00000 60 -18.8368 2.00000 61 -18.8013 2.00000 62 -18.7760 2.00000 63 -13.4020 2.00000 64 -13.4004 2.00000 65 -12.8247 2.00000 66 -12.8183 2.00000 67 -12.7799 2.00000 68 -12.7761 2.00000 69 -12.6741 2.00000 70 -12.6714 2.00000 71 -11.4687 2.00000 72 -11.4686 2.00000 73 -11.4529 2.00000 74 -11.4506 2.00000 75 -11.4203 2.00000 76 -11.4203 2.00000 77 -11.2242 2.00000 78 -11.2225 2.00000 79 -11.1948 2.00000 80 -11.1906 2.00000 81 -11.1811 2.00000 82 -11.1805 2.00000 83 -11.1194 2.00000 84 -11.1087 2.00000 85 -11.0916 2.00000 86 -11.0840 2.00000 87 -11.0560 2.00000 88 -11.0537 2.00000 89 -11.0368 2.00000 90 -11.0309 2.00000 91 -11.0307 2.00000 92 -11.0274 2.00000 93 -11.0165 2.00000 94 -11.0155 2.00000 95 -9.4266 2.00000 96 -9.2563 2.00000 97 -9.2300 2.00000 98 -9.0825 2.00000 99 -9.0529 2.00000 100 -8.8394 2.00000 101 -8.8327 2.00000 102 -8.6793 2.00000 103 -7.9490 2.00000 104 -7.7938 2.00000 105 -7.7679 2.00000 106 -7.6999 2.00000 107 -7.6611 2.00000 108 -7.6597 2.00000 109 -7.6152 2.00000 110 -7.5991 2.00000 111 -7.5625 2.00000 112 -7.4968 2.00000 113 -7.4814 2.00000 114 -7.4584 2.00000 115 -7.3885 2.00000 116 -7.3860 2.00000 117 -7.3828 2.00000 118 -7.3569 2.00000 119 -7.3068 2.00000 120 -7.2987 2.00000 121 -7.2664 2.00000 122 -7.2136 2.00000 123 -7.1569 2.00000 124 -7.0451 2.00000 125 -7.0022 2.00000 126 -6.9668 2.00000 127 -6.9493 2.00000 128 -6.8622 2.00000 129 -6.7574 2.00000 130 -6.7351 2.00000 131 -6.6383 2.00000 132 -6.6322 2.00000 133 -6.6180 2.00000 134 -6.5666 2.00000 135 -6.5529 2.00000 136 -6.4638 2.00000 137 -6.3671 2.00000 138 -6.3606 2.00000 139 -6.3260 2.00000 140 -6.2213 2.00000 141 -6.2206 2.00000 142 -6.1990 2.00000 143 -6.0748 2.00000 144 -6.0673 2.00000 145 -5.9557 2.00000 146 -5.9524 2.00000 147 -5.7574 2.00000 148 -5.7197 2.00000 149 -5.3334 2.00000 150 -5.2833 2.00000 151 -5.1732 2.00000 152 -5.1538 2.00000 153 -4.9250 2.00000 154 -4.8889 2.00000 155 -4.8692 2.00000 156 -4.8164 2.00000 157 -4.7894 2.00000 158 -4.6468 2.00000 159 -4.5451 2.00000 160 -4.5390 2.00000 161 -4.5201 2.00000 162 -4.4338 2.00000 163 -4.4138 2.00000 164 -4.3458 2.00000 165 -4.3271 2.00000 166 -4.2879 2.00000 167 -4.1354 2.00000 168 -4.1193 2.00000 169 -3.7730 2.00000 170 -3.7481 2.00000 171 -3.7308 2.00000 172 -3.6437 2.00000 173 -3.6106 2.00000 174 -3.5858 2.00000 175 -3.5193 2.00000 176 -3.4936 2.00000 177 -3.4463 2.00000 178 -3.4292 2.00000 179 -3.3876 2.00000 180 -3.3364 2.00000 181 -3.2625 2.00000 182 -3.2613 2.00000 183 -3.2553 2.00000 184 -3.2238 2.00000 185 -3.1789 2.00000 186 -3.1677 2.00000 187 -3.1370 2.00000 188 -3.1174 2.00000 189 -3.1072 2.00000 190 -3.0830 2.00000 191 -3.0284 2.00000 192 -2.9898 2.00000 193 -2.9599 2.00000 194 -2.9366 2.00000 195 -2.9079 2.00000 196 -2.8526 2.00000 197 -2.8363 2.00000 198 -2.8204 2.00000 199 -2.8173 2.00000 200 -2.7525 2.00000 201 -2.7338 2.00000 202 -2.6466 2.00000 203 -2.5974 2.00000 204 -2.5911 2.00000 205 -2.5613 2.00000 206 -2.5495 2.00000 207 -2.5286 2.00000 208 -2.4874 2.00000 209 -2.4161 2.00000 210 -2.3980 2.00000 211 -2.3083 2.00000 212 -2.2685 2.00000 213 -2.2352 2.00000 214 -2.2127 2.00000 215 -2.1671 2.00000 216 -2.1392 2.00000 217 -2.1198 2.00000 218 -2.1071 2.00000 219 -2.0161 2.00000 220 -1.9846 2.00000 221 -1.9789 2.00000 222 -1.9519 2.00000 223 -1.8820 2.00000 224 -1.7730 2.00000 225 -1.7562 2.00000 226 -1.7527 2.00000 227 -1.7220 2.00000 228 -1.6987 2.00000 229 -1.5866 2.00000 230 -1.5801 2.00000 231 -1.5238 2.00000 232 -1.5175 2.00000 233 -1.4876 2.00000 234 -1.4806 2.00000 235 -1.3665 2.00000 236 -1.3553 2.00000 237 -1.2706 2.00000 238 -1.2663 2.00000 239 -1.2386 2.00000 240 -1.1857 2.00000 241 -1.1796 2.00000 242 -1.1469 2.00000 243 -1.1426 2.00000 244 -1.1375 2.00000 245 -1.1152 2.00000 246 -1.0696 2.00000 247 -1.0621 2.00000 248 -1.0322 2.00000 249 -1.0321 2.00000 250 -1.0217 2.00000 251 -1.0112 2.00000 252 -0.9732 2.00000 253 -0.9385 2.00000 254 -0.9340 2.00000 255 -0.9311 2.00000 256 -0.9070 2.00000 257 -0.8855 2.00000 258 -0.8825 2.00000 259 -0.8757 2.00000 260 -0.8725 2.00000 261 -0.8345 2.00000 262 -0.8195 2.00000 263 -0.8134 2.00000 264 -0.7935 2.00000 265 -0.7858 2.00000 266 -0.7682 2.00000 267 -0.7423 2.00000 268 -0.7214 2.00000 269 -0.7087 2.00000 270 -0.6989 2.00000 271 -0.6434 2.00000 272 -0.6338 2.00000 273 -0.6272 2.00000 274 -0.6164 2.00000 275 -0.5669 2.00000 276 -0.5665 2.00000 277 -0.5481 2.00000 278 -0.5451 2.00000 279 -0.3202 2.00000 280 -0.3109 2.00000 281 4.6742 0.00000 282 5.7991 0.00000 283 6.0145 0.00000 284 6.3520 0.00000 285 6.4498 0.00000 286 6.6231 0.00000 287 6.6675 0.00000 288 6.7112 0.00000 289 6.8535 0.00000 290 6.9353 0.00000 291 7.0582 0.00000 292 7.1131 0.00000 293 7.1438 0.00000 294 7.2366 0.00000 295 7.2895 0.00000 296 7.3453 0.00000 297 7.3693 0.00000 298 7.4858 0.00000 299 7.5530 0.00000 300 7.6597 0.00000 301 7.6745 0.00000 302 7.6989 0.00000 303 7.7445 0.00000 304 7.7665 0.00000 305 7.8141 0.00000 306 7.8617 0.00000 307 7.8700 0.00000 308 7.8956 0.00000 309 7.9410 0.00000 310 8.0243 0.00000 311 8.0527 0.00000 312 8.0825 0.00000 313 8.1111 0.00000 314 8.1198 0.00000 315 8.1568 0.00000 316 8.1642 0.00000 317 8.1988 0.00000 318 8.2149 0.00000 319 8.2240 0.00000 320 8.2618 0.00000 321 8.2759 0.00000 322 8.3111 0.00000 323 8.3587 0.00000 324 8.4404 0.00000 325 8.4545 0.00000 326 8.4673 0.00000 327 8.5237 0.00000 328 8.5480 0.00000 329 8.5749 0.00000 330 8.6560 0.00000 331 8.6649 0.00000 332 8.6929 0.00000 333 8.7145 0.00000 334 8.7184 0.00000 335 8.7483 0.00000 336 8.7812 0.00000 337 8.8244 0.00000 338 8.8255 0.00000 339 8.9212 0.00000 340 8.9371 0.00000 341 8.9551 0.00000 342 9.0018 0.00000 343 9.0142 0.00000 344 9.0143 0.00000 345 9.0371 0.00000 346 9.0572 0.00000 347 9.1393 0.00000 348 9.1642 0.00000 349 9.1737 0.00000 350 9.2045 0.00000 351 9.2419 0.00000 352 9.3165 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9485 2.00000 2 -27.9484 2.00000 3 -27.6882 2.00000 4 -27.6882 2.00000 5 -27.5367 2.00000 6 -27.5367 2.00000 7 -27.5310 2.00000 8 -27.5310 2.00000 9 -23.4121 2.00000 10 -23.4040 2.00000 11 -23.3457 2.00000 12 -23.3406 2.00000 13 -23.1532 2.00000 14 -23.1468 2.00000 15 -23.0911 2.00000 16 -23.0876 2.00000 17 -19.8829 2.00000 18 -19.8421 2.00000 19 -19.8351 2.00000 20 -19.7973 2.00000 21 -19.7673 2.00000 22 -19.7493 2.00000 23 -19.7437 2.00000 24 -19.7398 2.00000 25 -19.6640 2.00000 26 -19.6634 2.00000 27 -19.6387 2.00000 28 -19.6154 2.00000 29 -19.5548 2.00000 30 -19.5484 2.00000 31 -19.5467 2.00000 32 -19.5466 2.00000 33 -19.5188 2.00000 34 -19.5180 2.00000 35 -19.4783 2.00000 36 -19.4779 2.00000 37 -19.2540 2.00000 38 -19.2068 2.00000 39 -19.1777 2.00000 40 -19.1742 2.00000 41 -19.1721 2.00000 42 -19.1621 2.00000 43 -19.1548 2.00000 44 -19.1471 2.00000 45 -19.1434 2.00000 46 -19.1385 2.00000 47 -19.0693 2.00000 48 -19.0585 2.00000 49 -19.0440 2.00000 50 -19.0144 2.00000 51 -18.9905 2.00000 52 -18.9593 2.00000 53 -18.9558 2.00000 54 -18.9471 2.00000 55 -18.8967 2.00000 56 -18.8854 2.00000 57 -18.8834 2.00000 58 -18.8807 2.00000 59 -18.8595 2.00000 60 -18.8370 2.00000 61 -18.8016 2.00000 62 -18.7759 2.00000 63 -13.4012 2.00000 64 -13.4012 2.00000 65 -12.8220 2.00000 66 -12.8212 2.00000 67 -12.7782 2.00000 68 -12.7776 2.00000 69 -12.6728 2.00000 70 -12.6723 2.00000 71 -11.4689 2.00000 72 -11.4685 2.00000 73 -11.4521 2.00000 74 -11.4513 2.00000 75 -11.4203 2.00000 76 -11.4202 2.00000 77 -11.2234 2.00000 78 -11.2233 2.00000 79 -11.1937 2.00000 80 -11.1931 2.00000 81 -11.1807 2.00000 82 -11.1801 2.00000 83 -11.1148 2.00000 84 -11.1146 2.00000 85 -11.0871 2.00000 86 -11.0871 2.00000 87 -11.0549 2.00000 88 -11.0548 2.00000 89 -11.0348 2.00000 90 -11.0345 2.00000 91 -11.0285 2.00000 92 -11.0283 2.00000 93 -11.0160 2.00000 94 -11.0160 2.00000 95 -9.4125 2.00000 96 -9.2951 2.00000 97 -9.2106 2.00000 98 -9.0980 2.00000 99 -9.0056 2.00000 100 -8.8994 2.00000 101 -8.7867 2.00000 102 -8.6940 2.00000 103 -7.9355 2.00000 104 -7.8312 2.00000 105 -7.7673 2.00000 106 -7.6708 2.00000 107 -7.6701 2.00000 108 -7.6451 2.00000 109 -7.6153 2.00000 110 -7.6089 2.00000 111 -7.5447 2.00000 112 -7.5423 2.00000 113 -7.4366 2.00000 114 -7.4298 2.00000 115 -7.4054 2.00000 116 -7.3817 2.00000 117 -7.3814 2.00000 118 -7.3749 2.00000 119 -7.3068 2.00000 120 -7.3051 2.00000 121 -7.2537 2.00000 122 -7.2240 2.00000 123 -7.1194 2.00000 124 -7.0603 2.00000 125 -7.0124 2.00000 126 -6.9927 2.00000 127 -6.9527 2.00000 128 -6.9181 2.00000 129 -6.7254 2.00000 130 -6.6940 2.00000 131 -6.6798 2.00000 132 -6.6344 2.00000 133 -6.5783 2.00000 134 -6.5772 2.00000 135 -6.5171 2.00000 136 -6.4632 2.00000 137 -6.4091 2.00000 138 -6.3769 2.00000 139 -6.2932 2.00000 140 -6.2401 2.00000 141 -6.2082 2.00000 142 -6.2058 2.00000 143 -6.0705 2.00000 144 -6.0689 2.00000 145 -5.9599 2.00000 146 -5.9458 2.00000 147 -5.7486 2.00000 148 -5.7290 2.00000 149 -5.3182 2.00000 150 -5.2939 2.00000 151 -5.1939 2.00000 152 -5.1483 2.00000 153 -4.9170 2.00000 154 -4.8924 2.00000 155 -4.8611 2.00000 156 -4.8083 2.00000 157 -4.7433 2.00000 158 -4.7063 2.00000 159 -4.5464 2.00000 160 -4.5365 2.00000 161 -4.4707 2.00000 162 -4.4503 2.00000 163 -4.3975 2.00000 164 -4.3843 2.00000 165 -4.3154 2.00000 166 -4.3090 2.00000 167 -4.1456 2.00000 168 -4.1153 2.00000 169 -3.7838 2.00000 170 -3.7623 2.00000 171 -3.7101 2.00000 172 -3.6451 2.00000 173 -3.6058 2.00000 174 -3.5658 2.00000 175 -3.5501 2.00000 176 -3.4879 2.00000 177 -3.4695 2.00000 178 -3.4285 2.00000 179 -3.3707 2.00000 180 -3.3618 2.00000 181 -3.2681 2.00000 182 -3.2554 2.00000 183 -3.2321 2.00000 184 -3.2055 2.00000 185 -3.1625 2.00000 186 -3.1546 2.00000 187 -3.1452 2.00000 188 -3.1407 2.00000 189 -3.1037 2.00000 190 -3.0791 2.00000 191 -3.0359 2.00000 192 -2.9623 2.00000 193 -2.9619 2.00000 194 -2.9213 2.00000 195 -2.9102 2.00000 196 -2.8917 2.00000 197 -2.8651 2.00000 198 -2.8412 2.00000 199 -2.7995 2.00000 200 -2.7451 2.00000 201 -2.6754 2.00000 202 -2.6701 2.00000 203 -2.6002 2.00000 204 -2.5794 2.00000 205 -2.5589 2.00000 206 -2.5558 2.00000 207 -2.5076 2.00000 208 -2.4943 2.00000 209 -2.4278 2.00000 210 -2.3951 2.00000 211 -2.2934 2.00000 212 -2.2927 2.00000 213 -2.2170 2.00000 214 -2.2023 2.00000 215 -2.1687 2.00000 216 -2.1385 2.00000 217 -2.1149 2.00000 218 -2.0930 2.00000 219 -2.0838 2.00000 220 -2.0022 2.00000 221 -1.9624 2.00000 222 -1.9394 2.00000 223 -1.8595 2.00000 224 -1.7686 2.00000 225 -1.7681 2.00000 226 -1.7582 2.00000 227 -1.7228 2.00000 228 -1.7118 2.00000 229 -1.5804 2.00000 230 -1.5795 2.00000 231 -1.5173 2.00000 232 -1.5151 2.00000 233 -1.4935 2.00000 234 -1.4486 2.00000 235 -1.3733 2.00000 236 -1.3610 2.00000 237 -1.2858 2.00000 238 -1.2556 2.00000 239 -1.2454 2.00000 240 -1.1796 2.00000 241 -1.1739 2.00000 242 -1.1469 2.00000 243 -1.1441 2.00000 244 -1.1206 2.00000 245 -1.1155 2.00000 246 -1.0837 2.00000 247 -1.0770 2.00000 248 -1.0640 2.00000 249 -1.0137 2.00000 250 -0.9986 2.00000 251 -0.9925 2.00000 252 -0.9887 2.00000 253 -0.9717 2.00000 254 -0.9571 2.00000 255 -0.9107 2.00000 256 -0.9036 2.00000 257 -0.8883 2.00000 258 -0.8850 2.00000 259 -0.8695 2.00000 260 -0.8462 2.00000 261 -0.8426 2.00000 262 -0.8251 2.00000 263 -0.7896 2.00000 264 -0.7812 2.00000 265 -0.7707 2.00000 266 -0.7628 2.00000 267 -0.7550 2.00000 268 -0.7472 2.00000 269 -0.7097 2.00000 270 -0.7041 2.00000 271 -0.6807 2.00000 272 -0.6366 2.00000 273 -0.6344 2.00000 274 -0.6061 2.00000 275 -0.5742 2.00000 276 -0.5623 2.00000 277 -0.5494 2.00000 278 -0.5090 2.00000 279 -0.3279 2.00000 280 -0.3196 2.00000 281 5.0404 0.00000 282 5.1813 0.00000 283 6.1095 0.00000 284 6.2238 0.00000 285 6.4836 0.00000 286 6.6643 0.00000 287 6.6744 0.00000 288 6.7421 0.00000 289 6.9070 0.00000 290 6.9973 0.00000 291 7.1321 0.00000 292 7.2159 0.00000 293 7.2816 0.00000 294 7.3065 0.00000 295 7.3314 0.00000 296 7.3354 0.00000 297 7.3877 0.00000 298 7.5196 0.00000 299 7.5523 0.00000 300 7.6018 0.00000 301 7.6394 0.00000 302 7.6436 0.00000 303 7.7211 0.00000 304 7.7563 0.00000 305 7.7906 0.00000 306 7.8174 0.00000 307 7.8977 0.00000 308 7.9360 0.00000 309 7.9433 0.00000 310 7.9587 0.00000 311 7.9730 0.00000 312 8.0310 0.00000 313 8.0656 0.00000 314 8.0768 0.00000 315 8.1159 0.00000 316 8.1401 0.00000 317 8.1611 0.00000 318 8.2238 0.00000 319 8.2476 0.00000 320 8.2721 0.00000 321 8.3418 0.00000 322 8.3712 0.00000 323 8.3923 0.00000 324 8.4344 0.00000 325 8.4555 0.00000 326 8.5010 0.00000 327 8.5105 0.00000 328 8.5253 0.00000 329 8.5688 0.00000 330 8.5737 0.00000 331 8.5937 0.00000 332 8.6554 0.00000 333 8.6729 0.00000 334 8.7079 0.00000 335 8.7376 0.00000 336 8.7820 0.00000 337 8.8196 0.00000 338 8.8679 0.00000 339 8.8890 0.00000 340 8.9350 0.00000 341 8.9615 0.00000 342 9.0022 0.00000 343 9.0091 0.00000 344 9.0524 0.00000 345 9.0558 0.00000 346 9.0667 0.00000 347 9.1424 0.00000 348 9.1732 0.00000 349 9.1947 0.00000 350 9.2083 0.00000 351 9.2463 0.00000 352 9.2469 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9485 2.00000 2 -27.9485 2.00000 3 -27.6882 2.00000 4 -27.6882 2.00000 5 -27.5367 2.00000 6 -27.5367 2.00000 7 -27.5311 2.00000 8 -27.5310 2.00000 9 -23.4114 2.00000 10 -23.4048 2.00000 11 -23.3466 2.00000 12 -23.3398 2.00000 13 -23.1537 2.00000 14 -23.1463 2.00000 15 -23.0906 2.00000 16 -23.0882 2.00000 17 -19.8836 2.00000 18 -19.8429 2.00000 19 -19.8343 2.00000 20 -19.7941 2.00000 21 -19.7622 2.00000 22 -19.7492 2.00000 23 -19.7491 2.00000 24 -19.7428 2.00000 25 -19.6684 2.00000 26 -19.6605 2.00000 27 -19.6387 2.00000 28 -19.6141 2.00000 29 -19.5546 2.00000 30 -19.5484 2.00000 31 -19.5470 2.00000 32 -19.5460 2.00000 33 -19.5208 2.00000 34 -19.5167 2.00000 35 -19.4787 2.00000 36 -19.4778 2.00000 37 -19.2520 2.00000 38 -19.2090 2.00000 39 -19.1793 2.00000 40 -19.1792 2.00000 41 -19.1703 2.00000 42 -19.1629 2.00000 43 -19.1539 2.00000 44 -19.1455 2.00000 45 -19.1423 2.00000 46 -19.1392 2.00000 47 -19.0629 2.00000 48 -19.0581 2.00000 49 -19.0391 2.00000 50 -19.0229 2.00000 51 -18.9928 2.00000 52 -18.9586 2.00000 53 -18.9558 2.00000 54 -18.9466 2.00000 55 -18.8972 2.00000 56 -18.8844 2.00000 57 -18.8828 2.00000 58 -18.8816 2.00000 59 -18.8589 2.00000 60 -18.8373 2.00000 61 -18.8020 2.00000 62 -18.7759 2.00000 63 -13.4020 2.00000 64 -13.4004 2.00000 65 -12.8247 2.00000 66 -12.8185 2.00000 67 -12.7793 2.00000 68 -12.7763 2.00000 69 -12.6743 2.00000 70 -12.6708 2.00000 71 -11.4693 2.00000 72 -11.4683 2.00000 73 -11.4520 2.00000 74 -11.4514 2.00000 75 -11.4204 2.00000 76 -11.4201 2.00000 77 -11.2241 2.00000 78 -11.2226 2.00000 79 -11.1943 2.00000 80 -11.1916 2.00000 81 -11.1815 2.00000 82 -11.1806 2.00000 83 -11.1198 2.00000 84 -11.1082 2.00000 85 -11.0911 2.00000 86 -11.0851 2.00000 87 -11.0564 2.00000 88 -11.0533 2.00000 89 -11.0372 2.00000 90 -11.0304 2.00000 91 -11.0302 2.00000 92 -11.0280 2.00000 93 -11.0165 2.00000 94 -11.0156 2.00000 95 -9.4277 2.00000 96 -9.2488 2.00000 97 -9.2186 2.00000 98 -9.0712 2.00000 99 -9.0574 2.00000 100 -8.8745 2.00000 101 -8.8653 2.00000 102 -8.6321 2.00000 103 -7.9418 2.00000 104 -7.8100 2.00000 105 -7.7744 2.00000 106 -7.7069 2.00000 107 -7.6586 2.00000 108 -7.6462 2.00000 109 -7.6284 2.00000 110 -7.6051 2.00000 111 -7.5716 2.00000 112 -7.4743 2.00000 113 -7.4438 2.00000 114 -7.4340 2.00000 115 -7.4188 2.00000 116 -7.3869 2.00000 117 -7.3747 2.00000 118 -7.3568 2.00000 119 -7.2973 2.00000 120 -7.2875 2.00000 121 -7.2553 2.00000 122 -7.2517 2.00000 123 -7.1647 2.00000 124 -7.0631 2.00000 125 -6.9945 2.00000 126 -6.9732 2.00000 127 -6.9519 2.00000 128 -6.8724 2.00000 129 -6.7925 2.00000 130 -6.7453 2.00000 131 -6.6260 2.00000 132 -6.6188 2.00000 133 -6.5895 2.00000 134 -6.5476 2.00000 135 -6.5201 2.00000 136 -6.4773 2.00000 137 -6.4149 2.00000 138 -6.3762 2.00000 139 -6.3087 2.00000 140 -6.2231 2.00000 141 -6.2085 2.00000 142 -6.2005 2.00000 143 -6.0797 2.00000 144 -6.0630 2.00000 145 -5.9697 2.00000 146 -5.9332 2.00000 147 -5.7399 2.00000 148 -5.7388 2.00000 149 -5.3408 2.00000 150 -5.2474 2.00000 151 -5.2222 2.00000 152 -5.1416 2.00000 153 -4.9213 2.00000 154 -4.9192 2.00000 155 -4.8213 2.00000 156 -4.8111 2.00000 157 -4.7554 2.00000 158 -4.6649 2.00000 159 -4.6039 2.00000 160 -4.5275 2.00000 161 -4.4759 2.00000 162 -4.4300 2.00000 163 -4.4102 2.00000 164 -4.3539 2.00000 165 -4.3350 2.00000 166 -4.3176 2.00000 167 -4.1527 2.00000 168 -4.1109 2.00000 169 -3.8000 2.00000 170 -3.7393 2.00000 171 -3.7304 2.00000 172 -3.6438 2.00000 173 -3.5933 2.00000 174 -3.5932 2.00000 175 -3.4999 2.00000 176 -3.4936 2.00000 177 -3.4850 2.00000 178 -3.4047 2.00000 179 -3.3838 2.00000 180 -3.3694 2.00000 181 -3.2972 2.00000 182 -3.2492 2.00000 183 -3.2350 2.00000 184 -3.2103 2.00000 185 -3.1852 2.00000 186 -3.1408 2.00000 187 -3.1268 2.00000 188 -3.1250 2.00000 189 -3.0903 2.00000 190 -3.0794 2.00000 191 -3.0388 2.00000 192 -2.9921 2.00000 193 -2.9652 2.00000 194 -2.9328 2.00000 195 -2.8816 2.00000 196 -2.8783 2.00000 197 -2.8722 2.00000 198 -2.8268 2.00000 199 -2.7760 2.00000 200 -2.7503 2.00000 201 -2.6909 2.00000 202 -2.6397 2.00000 203 -2.5954 2.00000 204 -2.5756 2.00000 205 -2.5614 2.00000 206 -2.5583 2.00000 207 -2.5531 2.00000 208 -2.4781 2.00000 209 -2.4383 2.00000 210 -2.3895 2.00000 211 -2.3143 2.00000 212 -2.2703 2.00000 213 -2.2057 2.00000 214 -2.1964 2.00000 215 -2.1643 2.00000 216 -2.1579 2.00000 217 -2.1481 2.00000 218 -2.0938 2.00000 219 -2.0023 2.00000 220 -1.9956 2.00000 221 -1.9760 2.00000 222 -1.9528 2.00000 223 -1.8861 2.00000 224 -1.7729 2.00000 225 -1.7682 2.00000 226 -1.7585 2.00000 227 -1.7545 2.00000 228 -1.7006 2.00000 229 -1.5816 2.00000 230 -1.5663 2.00000 231 -1.5164 2.00000 232 -1.5071 2.00000 233 -1.4959 2.00000 234 -1.4425 2.00000 235 -1.3808 2.00000 236 -1.3548 2.00000 237 -1.2750 2.00000 238 -1.2543 2.00000 239 -1.2511 2.00000 240 -1.2198 2.00000 241 -1.1843 2.00000 242 -1.1658 2.00000 243 -1.1301 2.00000 244 -1.1282 2.00000 245 -1.1025 2.00000 246 -1.0918 2.00000 247 -1.0323 2.00000 248 -1.0306 2.00000 249 -1.0239 2.00000 250 -1.0217 2.00000 251 -0.9918 2.00000 252 -0.9813 2.00000 253 -0.9788 2.00000 254 -0.9324 2.00000 255 -0.9167 2.00000 256 -0.9044 2.00000 257 -0.8893 2.00000 258 -0.8854 2.00000 259 -0.8825 2.00000 260 -0.8543 2.00000 261 -0.8489 2.00000 262 -0.8378 2.00000 263 -0.8024 2.00000 264 -0.7918 2.00000 265 -0.7888 2.00000 266 -0.7428 2.00000 267 -0.7409 2.00000 268 -0.7224 2.00000 269 -0.7032 2.00000 270 -0.6989 2.00000 271 -0.6817 2.00000 272 -0.6446 2.00000 273 -0.6418 2.00000 274 -0.6046 2.00000 275 -0.5859 2.00000 276 -0.5653 2.00000 277 -0.5520 2.00000 278 -0.5016 2.00000 279 -0.3250 2.00000 280 -0.3154 2.00000 281 5.2330 0.00000 282 5.4086 0.00000 283 5.4364 0.00000 284 6.0266 0.00000 285 6.6093 0.00000 286 6.6568 0.00000 287 6.8634 0.00000 288 6.9163 0.00000 289 7.0112 0.00000 290 7.0657 0.00000 291 7.1430 0.00000 292 7.1594 0.00000 293 7.3167 0.00000 294 7.3304 0.00000 295 7.3653 0.00000 296 7.3843 0.00000 297 7.3846 0.00000 298 7.4393 0.00000 299 7.4472 0.00000 300 7.5397 0.00000 301 7.6252 0.00000 302 7.7081 0.00000 303 7.7432 0.00000 304 7.8188 0.00000 305 7.8216 0.00000 306 7.8461 0.00000 307 7.8902 0.00000 308 7.9020 0.00000 309 7.9026 0.00000 310 7.9936 0.00000 311 8.0183 0.00000 312 8.0247 0.00000 313 8.0660 0.00000 314 8.0734 0.00000 315 8.1095 0.00000 316 8.1145 0.00000 317 8.1658 0.00000 318 8.1682 0.00000 319 8.1690 0.00000 320 8.2617 0.00000 321 8.2823 0.00000 322 8.3333 0.00000 323 8.3992 0.00000 324 8.4384 0.00000 325 8.4449 0.00000 326 8.5091 0.00000 327 8.5261 0.00000 328 8.5405 0.00000 329 8.5659 0.00000 330 8.6234 0.00000 331 8.6793 0.00000 332 8.6844 0.00000 333 8.7257 0.00000 334 8.7433 0.00000 335 8.7511 0.00000 336 8.7787 0.00000 337 8.7860 0.00000 338 8.8056 0.00000 339 8.8091 0.00000 340 8.8447 0.00000 341 8.9111 0.00000 342 8.9563 0.00000 343 8.9661 0.00000 344 9.0316 0.00000 345 9.0357 0.00000 346 9.0688 0.00000 347 9.0897 0.00000 348 9.1496 0.00000 349 9.1775 0.00000 350 9.1852 0.00000 351 9.2425 0.00000 352 9.2522 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9485 2.00000 2 -27.9484 2.00000 3 -27.6882 2.00000 4 -27.6882 2.00000 5 -27.5367 2.00000 6 -27.5366 2.00000 7 -27.5311 2.00000 8 -27.5310 2.00000 9 -23.4125 2.00000 10 -23.4027 2.00000 11 -23.3447 2.00000 12 -23.3412 2.00000 13 -23.1531 2.00000 14 -23.1477 2.00000 15 -23.0918 2.00000 16 -23.0872 2.00000 17 -19.8940 2.00000 18 -19.8520 2.00000 19 -19.8349 2.00000 20 -19.7807 2.00000 21 -19.7617 2.00000 22 -19.7565 2.00000 23 -19.7386 2.00000 24 -19.7362 2.00000 25 -19.6696 2.00000 26 -19.6587 2.00000 27 -19.6253 2.00000 28 -19.6223 2.00000 29 -19.5781 2.00000 30 -19.5639 2.00000 31 -19.5371 2.00000 32 -19.5254 2.00000 33 -19.5210 2.00000 34 -19.5093 2.00000 35 -19.4821 2.00000 36 -19.4771 2.00000 37 -19.2477 2.00000 38 -19.2020 2.00000 39 -19.1756 2.00000 40 -19.1743 2.00000 41 -19.1715 2.00000 42 -19.1609 2.00000 43 -19.1596 2.00000 44 -19.1469 2.00000 45 -19.1375 2.00000 46 -19.1352 2.00000 47 -19.0693 2.00000 48 -19.0619 2.00000 49 -19.0534 2.00000 50 -19.0136 2.00000 51 -18.9878 2.00000 52 -18.9606 2.00000 53 -18.9581 2.00000 54 -18.9507 2.00000 55 -18.8966 2.00000 56 -18.8862 2.00000 57 -18.8857 2.00000 58 -18.8840 2.00000 59 -18.8592 2.00000 60 -18.8353 2.00000 61 -18.8014 2.00000 62 -18.7763 2.00000 63 -13.4041 2.00000 64 -13.4035 2.00000 65 -12.8256 2.00000 66 -12.8202 2.00000 67 -12.7710 2.00000 68 -12.7698 2.00000 69 -12.6747 2.00000 70 -12.6700 2.00000 71 -11.4698 2.00000 72 -11.4692 2.00000 73 -11.4530 2.00000 74 -11.4510 2.00000 75 -11.4250 2.00000 76 -11.4244 2.00000 77 -11.2229 2.00000 78 -11.2214 2.00000 79 -11.1955 2.00000 80 -11.1911 2.00000 81 -11.1811 2.00000 82 -11.1801 2.00000 83 -11.1209 2.00000 84 -11.1093 2.00000 85 -11.0914 2.00000 86 -11.0839 2.00000 87 -11.0562 2.00000 88 -11.0530 2.00000 89 -11.0360 2.00000 90 -11.0311 2.00000 91 -11.0304 2.00000 92 -11.0290 2.00000 93 -11.0168 2.00000 94 -11.0145 2.00000 95 -9.3741 2.00000 96 -9.1837 2.00000 97 -9.1760 2.00000 98 -9.1264 2.00000 99 -8.9871 2.00000 100 -8.9278 2.00000 101 -8.9141 2.00000 102 -8.7559 2.00000 103 -7.9112 2.00000 104 -7.8564 2.00000 105 -7.8254 2.00000 106 -7.6969 2.00000 107 -7.6899 2.00000 108 -7.6637 2.00000 109 -7.5884 2.00000 110 -7.5629 2.00000 111 -7.5569 2.00000 112 -7.5084 2.00000 113 -7.4647 2.00000 114 -7.4454 2.00000 115 -7.4365 2.00000 116 -7.4126 2.00000 117 -7.3514 2.00000 118 -7.3478 2.00000 119 -7.3079 2.00000 120 -7.2952 2.00000 121 -7.2526 2.00000 122 -7.1766 2.00000 123 -7.1385 2.00000 124 -7.0972 2.00000 125 -7.0377 2.00000 126 -6.9243 2.00000 127 -6.8758 2.00000 128 -6.8747 2.00000 129 -6.7315 2.00000 130 -6.7160 2.00000 131 -6.7003 2.00000 132 -6.6349 2.00000 133 -6.5683 2.00000 134 -6.5406 2.00000 135 -6.5207 2.00000 136 -6.4646 2.00000 137 -6.3514 2.00000 138 -6.3310 2.00000 139 -6.3063 2.00000 140 -6.2644 2.00000 141 -6.2600 2.00000 142 -6.1450 2.00000 143 -6.1437 2.00000 144 -6.1191 2.00000 145 -5.9582 2.00000 146 -5.9429 2.00000 147 -5.7489 2.00000 148 -5.7172 2.00000 149 -5.3421 2.00000 150 -5.2550 2.00000 151 -5.1601 2.00000 152 -5.1297 2.00000 153 -4.9599 2.00000 154 -4.9012 2.00000 155 -4.8267 2.00000 156 -4.8183 2.00000 157 -4.7932 2.00000 158 -4.6444 2.00000 159 -4.5701 2.00000 160 -4.5313 2.00000 161 -4.4943 2.00000 162 -4.4706 2.00000 163 -4.4234 2.00000 164 -4.3459 2.00000 165 -4.3002 2.00000 166 -4.2644 2.00000 167 -4.2311 2.00000 168 -4.2084 2.00000 169 -3.7913 2.00000 170 -3.7603 2.00000 171 -3.7503 2.00000 172 -3.5972 2.00000 173 -3.5750 2.00000 174 -3.5361 2.00000 175 -3.4391 2.00000 176 -3.4094 2.00000 177 -3.3900 2.00000 178 -3.3400 2.00000 179 -3.3338 2.00000 180 -3.3110 2.00000 181 -3.3094 2.00000 182 -3.2314 2.00000 183 -3.2131 2.00000 184 -3.2089 2.00000 185 -3.1644 2.00000 186 -3.1635 2.00000 187 -3.1511 2.00000 188 -3.1179 2.00000 189 -3.1032 2.00000 190 -3.0723 2.00000 191 -3.0666 2.00000 192 -3.0651 2.00000 193 -2.9955 2.00000 194 -2.9721 2.00000 195 -2.9271 2.00000 196 -2.9089 2.00000 197 -2.8831 2.00000 198 -2.8506 2.00000 199 -2.7980 2.00000 200 -2.7846 2.00000 201 -2.7086 2.00000 202 -2.6325 2.00000 203 -2.6295 2.00000 204 -2.6157 2.00000 205 -2.6120 2.00000 206 -2.6116 2.00000 207 -2.5518 2.00000 208 -2.5229 2.00000 209 -2.4180 2.00000 210 -2.4038 2.00000 211 -2.2837 2.00000 212 -2.2375 2.00000 213 -2.2247 2.00000 214 -2.1860 2.00000 215 -2.1780 2.00000 216 -2.1623 2.00000 217 -2.1309 2.00000 218 -2.0201 2.00000 219 -2.0158 2.00000 220 -1.9527 2.00000 221 -1.9300 2.00000 222 -1.9126 2.00000 223 -1.8543 2.00000 224 -1.7829 2.00000 225 -1.7531 2.00000 226 -1.7483 2.00000 227 -1.7377 2.00000 228 -1.7259 2.00000 229 -1.5602 2.00000 230 -1.5569 2.00000 231 -1.5185 2.00000 232 -1.5132 2.00000 233 -1.4980 2.00000 234 -1.4638 2.00000 235 -1.3941 2.00000 236 -1.3765 2.00000 237 -1.2831 2.00000 238 -1.2734 2.00000 239 -1.2522 2.00000 240 -1.1824 2.00000 241 -1.1639 2.00000 242 -1.1338 2.00000 243 -1.1312 2.00000 244 -1.1224 2.00000 245 -1.1211 2.00000 246 -1.0772 2.00000 247 -1.0537 2.00000 248 -1.0381 2.00000 249 -1.0358 2.00000 250 -1.0226 2.00000 251 -0.9827 2.00000 252 -0.9663 2.00000 253 -0.9352 2.00000 254 -0.9318 2.00000 255 -0.9245 2.00000 256 -0.9039 2.00000 257 -0.9004 2.00000 258 -0.8949 2.00000 259 -0.8853 2.00000 260 -0.8782 2.00000 261 -0.8485 2.00000 262 -0.8450 2.00000 263 -0.8165 2.00000 264 -0.8153 2.00000 265 -0.8076 2.00000 266 -0.7666 2.00000 267 -0.7491 2.00000 268 -0.7355 2.00000 269 -0.7179 2.00000 270 -0.7041 2.00000 271 -0.6873 2.00000 272 -0.6493 2.00000 273 -0.6337 2.00000 274 -0.6236 2.00000 275 -0.5826 2.00000 276 -0.5677 2.00000 277 -0.5587 2.00000 278 -0.5437 2.00000 279 -0.3244 2.00000 280 -0.3019 2.00000 281 5.2764 0.00000 282 5.4510 0.00000 283 6.2413 0.00000 284 6.2591 0.00000 285 6.3490 0.00000 286 6.4594 0.00000 287 6.6720 0.00000 288 6.8193 0.00000 289 6.8197 0.00000 290 6.8719 0.00000 291 7.0163 0.00000 292 7.0868 0.00000 293 7.1108 0.00000 294 7.1635 0.00000 295 7.2827 0.00000 296 7.2856 0.00000 297 7.3153 0.00000 298 7.3765 0.00000 299 7.3793 0.00000 300 7.6138 0.00000 301 7.6188 0.00000 302 7.6298 0.00000 303 7.7511 0.00000 304 7.7566 0.00000 305 7.7716 0.00000 306 7.8409 0.00000 307 7.8883 0.00000 308 7.9568 0.00000 309 7.9830 0.00000 310 8.0395 0.00000 311 8.0556 0.00000 312 8.0627 0.00000 313 8.0948 0.00000 314 8.1001 0.00000 315 8.1145 0.00000 316 8.2129 0.00000 317 8.2420 0.00000 318 8.2617 0.00000 319 8.2773 0.00000 320 8.2995 0.00000 321 8.3587 0.00000 322 8.4210 0.00000 323 8.4446 0.00000 324 8.4633 0.00000 325 8.4808 0.00000 326 8.4921 0.00000 327 8.5435 0.00000 328 8.6028 0.00000 329 8.6144 0.00000 330 8.6163 0.00000 331 8.6427 0.00000 332 8.7715 0.00000 333 8.7792 0.00000 334 8.7946 0.00000 335 8.8176 0.00000 336 8.8257 0.00000 337 8.8609 0.00000 338 8.9020 0.00000 339 8.9045 0.00000 340 8.9187 0.00000 341 8.9260 0.00000 342 8.9563 0.00000 343 8.9930 0.00000 344 8.9998 0.00000 345 9.0847 0.00000 346 9.1209 0.00000 347 9.1263 0.00000 348 9.1352 0.00000 349 9.1354 0.00000 350 9.1402 0.00000 351 9.2559 0.00000 352 9.2586 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9485 2.00000 2 -27.9485 2.00000 3 -27.6882 2.00000 4 -27.6882 2.00000 5 -27.5367 2.00000 6 -27.5367 2.00000 7 -27.5310 2.00000 8 -27.5310 2.00000 9 -23.4118 2.00000 10 -23.4036 2.00000 11 -23.3456 2.00000 12 -23.3404 2.00000 13 -23.1536 2.00000 14 -23.1473 2.00000 15 -23.0913 2.00000 16 -23.0878 2.00000 17 -19.8933 2.00000 18 -19.8533 2.00000 19 -19.8351 2.00000 20 -19.7810 2.00000 21 -19.7581 2.00000 22 -19.7541 2.00000 23 -19.7408 2.00000 24 -19.7405 2.00000 25 -19.6645 2.00000 26 -19.6620 2.00000 27 -19.6289 2.00000 28 -19.6225 2.00000 29 -19.5729 2.00000 30 -19.5673 2.00000 31 -19.5377 2.00000 32 -19.5254 2.00000 33 -19.5185 2.00000 34 -19.5129 2.00000 35 -19.4798 2.00000 36 -19.4782 2.00000 37 -19.2454 2.00000 38 -19.2055 2.00000 39 -19.1773 2.00000 40 -19.1738 2.00000 41 -19.1723 2.00000 42 -19.1623 2.00000 43 -19.1595 2.00000 44 -19.1462 2.00000 45 -19.1373 2.00000 46 -19.1352 2.00000 47 -19.0660 2.00000 48 -19.0585 2.00000 49 -19.0494 2.00000 50 -19.0232 2.00000 51 -18.9872 2.00000 52 -18.9607 2.00000 53 -18.9571 2.00000 54 -18.9511 2.00000 55 -18.8973 2.00000 56 -18.8864 2.00000 57 -18.8856 2.00000 58 -18.8833 2.00000 59 -18.8585 2.00000 60 -18.8359 2.00000 61 -18.8017 2.00000 62 -18.7764 2.00000 63 -13.4039 2.00000 64 -13.4037 2.00000 65 -12.8230 2.00000 66 -12.8230 2.00000 67 -12.7706 2.00000 68 -12.7700 2.00000 69 -12.6723 2.00000 70 -12.6722 2.00000 71 -11.4698 2.00000 72 -11.4694 2.00000 73 -11.4524 2.00000 74 -11.4516 2.00000 75 -11.4248 2.00000 76 -11.4245 2.00000 77 -11.2222 2.00000 78 -11.2221 2.00000 79 -11.1942 2.00000 80 -11.1936 2.00000 81 -11.1807 2.00000 82 -11.1800 2.00000 83 -11.1158 2.00000 84 -11.1156 2.00000 85 -11.0871 2.00000 86 -11.0870 2.00000 87 -11.0546 2.00000 88 -11.0545 2.00000 89 -11.0342 2.00000 90 -11.0340 2.00000 91 -11.0294 2.00000 92 -11.0292 2.00000 93 -11.0156 2.00000 94 -11.0156 2.00000 95 -9.3748 2.00000 96 -9.1829 2.00000 97 -9.1726 2.00000 98 -9.1207 2.00000 99 -8.9906 2.00000 100 -8.9352 2.00000 101 -8.9153 2.00000 102 -8.7528 2.00000 103 -7.9107 2.00000 104 -7.8594 2.00000 105 -7.8222 2.00000 106 -7.7002 2.00000 107 -7.6957 2.00000 108 -7.6293 2.00000 109 -7.5961 2.00000 110 -7.5830 2.00000 111 -7.5633 2.00000 112 -7.5474 2.00000 113 -7.4494 2.00000 114 -7.4340 2.00000 115 -7.4089 2.00000 116 -7.3864 2.00000 117 -7.3765 2.00000 118 -7.3505 2.00000 119 -7.2988 2.00000 120 -7.2933 2.00000 121 -7.2485 2.00000 122 -7.1882 2.00000 123 -7.1430 2.00000 124 -7.0971 2.00000 125 -7.0441 2.00000 126 -6.9188 2.00000 127 -6.8822 2.00000 128 -6.8662 2.00000 129 -6.7393 2.00000 130 -6.7099 2.00000 131 -6.7017 2.00000 132 -6.6539 2.00000 133 -6.5543 2.00000 134 -6.5511 2.00000 135 -6.5160 2.00000 136 -6.4851 2.00000 137 -6.3378 2.00000 138 -6.3130 2.00000 139 -6.2857 2.00000 140 -6.2828 2.00000 141 -6.2561 2.00000 142 -6.1453 2.00000 143 -6.1435 2.00000 144 -6.1323 2.00000 145 -5.9542 2.00000 146 -5.9460 2.00000 147 -5.7394 2.00000 148 -5.7268 2.00000 149 -5.3148 2.00000 150 -5.2676 2.00000 151 -5.1570 2.00000 152 -5.1563 2.00000 153 -4.9283 2.00000 154 -4.9164 2.00000 155 -4.8578 2.00000 156 -4.8156 2.00000 157 -4.7276 2.00000 158 -4.7081 2.00000 159 -4.5329 2.00000 160 -4.5084 2.00000 161 -4.5044 2.00000 162 -4.4824 2.00000 163 -4.4069 2.00000 164 -4.3941 2.00000 165 -4.2987 2.00000 166 -4.2712 2.00000 167 -4.2319 2.00000 168 -4.2061 2.00000 169 -3.8038 2.00000 170 -3.7618 2.00000 171 -3.7342 2.00000 172 -3.5756 2.00000 173 -3.5704 2.00000 174 -3.5583 2.00000 175 -3.4507 2.00000 176 -3.3974 2.00000 177 -3.3726 2.00000 178 -3.3450 2.00000 179 -3.3294 2.00000 180 -3.3284 2.00000 181 -3.3131 2.00000 182 -3.2238 2.00000 183 -3.2155 2.00000 184 -3.2000 2.00000 185 -3.1784 2.00000 186 -3.1679 2.00000 187 -3.1580 2.00000 188 -3.1079 2.00000 189 -3.0945 2.00000 190 -3.0780 2.00000 191 -3.0669 2.00000 192 -3.0385 2.00000 193 -3.0110 2.00000 194 -2.9502 2.00000 195 -2.9160 2.00000 196 -2.9078 2.00000 197 -2.8870 2.00000 198 -2.8306 2.00000 199 -2.7945 2.00000 200 -2.7840 2.00000 201 -2.7067 2.00000 202 -2.7056 2.00000 203 -2.6405 2.00000 204 -2.6229 2.00000 205 -2.5998 2.00000 206 -2.5737 2.00000 207 -2.5567 2.00000 208 -2.5474 2.00000 209 -2.4086 2.00000 210 -2.3782 2.00000 211 -2.2681 2.00000 212 -2.2570 2.00000 213 -2.2010 2.00000 214 -2.1949 2.00000 215 -2.1867 2.00000 216 -2.1523 2.00000 217 -2.1488 2.00000 218 -2.0320 2.00000 219 -2.0202 2.00000 220 -1.9539 2.00000 221 -1.9377 2.00000 222 -1.8923 2.00000 223 -1.8610 2.00000 224 -1.7820 2.00000 225 -1.7584 2.00000 226 -1.7488 2.00000 227 -1.7465 2.00000 228 -1.7378 2.00000 229 -1.5591 2.00000 230 -1.5533 2.00000 231 -1.5249 2.00000 232 -1.5085 2.00000 233 -1.4682 2.00000 234 -1.4669 2.00000 235 -1.3985 2.00000 236 -1.3718 2.00000 237 -1.2946 2.00000 238 -1.2726 2.00000 239 -1.2497 2.00000 240 -1.1850 2.00000 241 -1.1619 2.00000 242 -1.1364 2.00000 243 -1.1348 2.00000 244 -1.1252 2.00000 245 -1.1092 2.00000 246 -1.0866 2.00000 247 -1.0727 2.00000 248 -1.0279 2.00000 249 -1.0140 2.00000 250 -1.0107 2.00000 251 -0.9821 2.00000 252 -0.9812 2.00000 253 -0.9589 2.00000 254 -0.9498 2.00000 255 -0.9414 2.00000 256 -0.9138 2.00000 257 -0.8839 2.00000 258 -0.8716 2.00000 259 -0.8697 2.00000 260 -0.8617 2.00000 261 -0.8337 2.00000 262 -0.8309 2.00000 263 -0.8102 2.00000 264 -0.8058 2.00000 265 -0.7900 2.00000 266 -0.7833 2.00000 267 -0.7717 2.00000 268 -0.7615 2.00000 269 -0.7156 2.00000 270 -0.6989 2.00000 271 -0.6744 2.00000 272 -0.6714 2.00000 273 -0.6303 2.00000 274 -0.6281 2.00000 275 -0.6123 2.00000 276 -0.5697 2.00000 277 -0.5619 2.00000 278 -0.5028 2.00000 279 -0.3238 2.00000 280 -0.3171 2.00000 281 5.4444 0.00000 282 5.6796 0.00000 283 5.8306 0.00000 284 5.9004 0.00000 285 6.4143 0.00000 286 6.5001 0.00000 287 6.6297 0.00000 288 6.7977 0.00000 289 6.8049 0.00000 290 6.9163 0.00000 291 7.0819 0.00000 292 7.1027 0.00000 293 7.2184 0.00000 294 7.2554 0.00000 295 7.3132 0.00000 296 7.3424 0.00000 297 7.3810 0.00000 298 7.4688 0.00000 299 7.5290 0.00000 300 7.5456 0.00000 301 7.5926 0.00000 302 7.6164 0.00000 303 7.6450 0.00000 304 7.7801 0.00000 305 7.8264 0.00000 306 7.8593 0.00000 307 7.9216 0.00000 308 7.9372 0.00000 309 7.9384 0.00000 310 7.9726 0.00000 311 8.0462 0.00000 312 8.0691 0.00000 313 8.0770 0.00000 314 8.1153 0.00000 315 8.1584 0.00000 316 8.1919 0.00000 317 8.2209 0.00000 318 8.2393 0.00000 319 8.2592 0.00000 320 8.2597 0.00000 321 8.3948 0.00000 322 8.3977 0.00000 323 8.4161 0.00000 324 8.4592 0.00000 325 8.4960 0.00000 326 8.4970 0.00000 327 8.5309 0.00000 328 8.5602 0.00000 329 8.5843 0.00000 330 8.5886 0.00000 331 8.6536 0.00000 332 8.6639 0.00000 333 8.6798 0.00000 334 8.7580 0.00000 335 8.7845 0.00000 336 8.8183 0.00000 337 8.8204 0.00000 338 8.8457 0.00000 339 8.8960 0.00000 340 8.9210 0.00000 341 8.9392 0.00000 342 9.0269 0.00000 343 9.0857 0.00000 344 9.0878 0.00000 345 9.1024 0.00000 346 9.1274 0.00000 347 9.1589 0.00000 348 9.1802 0.00000 349 9.1943 0.00000 350 9.1998 0.00000 351 9.2254 0.00000 352 9.2864 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9485 2.00000 2 -27.9485 2.00000 3 -27.6882 2.00000 4 -27.6882 2.00000 5 -27.5367 2.00000 6 -27.5366 2.00000 7 -27.5311 2.00000 8 -27.5310 2.00000 9 -23.4110 2.00000 10 -23.4044 2.00000 11 -23.3465 2.00000 12 -23.3396 2.00000 13 -23.1541 2.00000 14 -23.1468 2.00000 15 -23.0908 2.00000 16 -23.0883 2.00000 17 -19.8933 2.00000 18 -19.8531 2.00000 19 -19.8361 2.00000 20 -19.7752 2.00000 21 -19.7560 2.00000 22 -19.7527 2.00000 23 -19.7501 2.00000 24 -19.7414 2.00000 25 -19.6642 2.00000 26 -19.6627 2.00000 27 -19.6251 2.00000 28 -19.6226 2.00000 29 -19.5760 2.00000 30 -19.5661 2.00000 31 -19.5386 2.00000 32 -19.5200 2.00000 33 -19.5192 2.00000 34 -19.5178 2.00000 35 -19.4805 2.00000 36 -19.4764 2.00000 37 -19.2429 2.00000 38 -19.2075 2.00000 39 -19.1789 2.00000 40 -19.1788 2.00000 41 -19.1708 2.00000 42 -19.1625 2.00000 43 -19.1592 2.00000 44 -19.1451 2.00000 45 -19.1374 2.00000 46 -19.1351 2.00000 47 -19.0620 2.00000 48 -19.0549 2.00000 49 -19.0475 2.00000 50 -19.0262 2.00000 51 -18.9901 2.00000 52 -18.9609 2.00000 53 -18.9566 2.00000 54 -18.9519 2.00000 55 -18.8981 2.00000 56 -18.8875 2.00000 57 -18.8844 2.00000 58 -18.8829 2.00000 59 -18.8576 2.00000 60 -18.8364 2.00000 61 -18.8019 2.00000 62 -18.7763 2.00000 63 -13.4044 2.00000 64 -13.4033 2.00000 65 -12.8253 2.00000 66 -12.8206 2.00000 67 -12.7716 2.00000 68 -12.7688 2.00000 69 -12.6746 2.00000 70 -12.6698 2.00000 71 -11.4697 2.00000 72 -11.4696 2.00000 73 -11.4538 2.00000 74 -11.4502 2.00000 75 -11.4248 2.00000 76 -11.4246 2.00000 77 -11.2229 2.00000 78 -11.2214 2.00000 79 -11.1950 2.00000 80 -11.1920 2.00000 81 -11.1811 2.00000 82 -11.1806 2.00000 83 -11.1213 2.00000 84 -11.1088 2.00000 85 -11.0910 2.00000 86 -11.0849 2.00000 87 -11.0567 2.00000 88 -11.0524 2.00000 89 -11.0362 2.00000 90 -11.0307 2.00000 91 -11.0302 2.00000 92 -11.0295 2.00000 93 -11.0168 2.00000 94 -11.0144 2.00000 95 -9.3753 2.00000 96 -9.1801 2.00000 97 -9.1703 2.00000 98 -9.1138 2.00000 99 -9.0009 2.00000 100 -8.9338 2.00000 101 -8.9214 2.00000 102 -8.7490 2.00000 103 -7.9118 2.00000 104 -7.8604 2.00000 105 -7.8204 2.00000 106 -7.7098 2.00000 107 -7.6816 2.00000 108 -7.6193 2.00000 109 -7.6168 2.00000 110 -7.6030 2.00000 111 -7.5629 2.00000 112 -7.5058 2.00000 113 -7.4574 2.00000 114 -7.4467 2.00000 115 -7.4223 2.00000 116 -7.4005 2.00000 117 -7.3398 2.00000 118 -7.3244 2.00000 119 -7.3062 2.00000 120 -7.2898 2.00000 121 -7.2560 2.00000 122 -7.2098 2.00000 123 -7.1404 2.00000 124 -7.1094 2.00000 125 -7.0342 2.00000 126 -6.9125 2.00000 127 -6.8662 2.00000 128 -6.8614 2.00000 129 -6.7464 2.00000 130 -6.7402 2.00000 131 -6.6949 2.00000 132 -6.6133 2.00000 133 -6.5999 2.00000 134 -6.5883 2.00000 135 -6.5042 2.00000 136 -6.4650 2.00000 137 -6.3111 2.00000 138 -6.3008 2.00000 139 -6.2924 2.00000 140 -6.2894 2.00000 141 -6.2561 2.00000 142 -6.1674 2.00000 143 -6.1446 2.00000 144 -6.1174 2.00000 145 -5.9678 2.00000 146 -5.9297 2.00000 147 -5.7380 2.00000 148 -5.7334 2.00000 149 -5.3210 2.00000 150 -5.2111 2.00000 151 -5.2015 2.00000 152 -5.1533 2.00000 153 -4.9345 2.00000 154 -4.9162 2.00000 155 -4.8708 2.00000 156 -4.8005 2.00000 157 -4.7790 2.00000 158 -4.6418 2.00000 159 -4.5456 2.00000 160 -4.4954 2.00000 161 -4.4947 2.00000 162 -4.4931 2.00000 163 -4.4384 2.00000 164 -4.3920 2.00000 165 -4.2941 2.00000 166 -4.2783 2.00000 167 -4.2264 2.00000 168 -4.2150 2.00000 169 -3.7963 2.00000 170 -3.7606 2.00000 171 -3.7500 2.00000 172 -3.5900 2.00000 173 -3.5691 2.00000 174 -3.5247 2.00000 175 -3.4398 2.00000 176 -3.3745 2.00000 177 -3.3634 2.00000 178 -3.3623 2.00000 179 -3.3509 2.00000 180 -3.3193 2.00000 181 -3.2919 2.00000 182 -3.2623 2.00000 183 -3.2340 2.00000 184 -3.1813 2.00000 185 -3.1626 2.00000 186 -3.1595 2.00000 187 -3.1496 2.00000 188 -3.1282 2.00000 189 -3.0843 2.00000 190 -3.0701 2.00000 191 -3.0553 2.00000 192 -3.0462 2.00000 193 -2.9956 2.00000 194 -2.9648 2.00000 195 -2.9341 2.00000 196 -2.9333 2.00000 197 -2.8933 2.00000 198 -2.8131 2.00000 199 -2.8055 2.00000 200 -2.7699 2.00000 201 -2.7025 2.00000 202 -2.6890 2.00000 203 -2.6369 2.00000 204 -2.6287 2.00000 205 -2.6003 2.00000 206 -2.5560 2.00000 207 -2.5547 2.00000 208 -2.5434 2.00000 209 -2.4475 2.00000 210 -2.3656 2.00000 211 -2.2737 2.00000 212 -2.2362 2.00000 213 -2.2165 2.00000 214 -2.1895 2.00000 215 -2.1741 2.00000 216 -2.1623 2.00000 217 -2.1513 2.00000 218 -2.0391 2.00000 219 -2.0163 2.00000 220 -1.9606 2.00000 221 -1.9347 2.00000 222 -1.9016 2.00000 223 -1.8632 2.00000 224 -1.7787 2.00000 225 -1.7743 2.00000 226 -1.7549 2.00000 227 -1.7494 2.00000 228 -1.7358 2.00000 229 -1.5525 2.00000 230 -1.5518 2.00000 231 -1.5291 2.00000 232 -1.5053 2.00000 233 -1.4649 2.00000 234 -1.4534 2.00000 235 -1.3885 2.00000 236 -1.3702 2.00000 237 -1.2839 2.00000 238 -1.2725 2.00000 239 -1.2413 2.00000 240 -1.2216 2.00000 241 -1.1732 2.00000 242 -1.1688 2.00000 243 -1.1398 2.00000 244 -1.1339 2.00000 245 -1.1112 2.00000 246 -1.1099 2.00000 247 -1.0309 2.00000 248 -1.0261 2.00000 249 -1.0210 2.00000 250 -1.0069 2.00000 251 -0.9883 2.00000 252 -0.9509 2.00000 253 -0.9368 2.00000 254 -0.9186 2.00000 255 -0.9182 2.00000 256 -0.9024 2.00000 257 -0.9004 2.00000 258 -0.8943 2.00000 259 -0.8855 2.00000 260 -0.8579 2.00000 261 -0.8519 2.00000 262 -0.8303 2.00000 263 -0.8131 2.00000 264 -0.7971 2.00000 265 -0.7936 2.00000 266 -0.7933 2.00000 267 -0.7609 2.00000 268 -0.7370 2.00000 269 -0.7230 2.00000 270 -0.7109 2.00000 271 -0.6778 2.00000 272 -0.6416 2.00000 273 -0.6416 2.00000 274 -0.6379 2.00000 275 -0.6244 2.00000 276 -0.5983 2.00000 277 -0.5516 2.00000 278 -0.4953 2.00000 279 -0.3207 2.00000 280 -0.3134 2.00000 281 5.5378 0.00000 282 5.6992 0.00000 283 5.9625 0.00000 284 6.0295 0.00000 285 6.0815 0.00000 286 6.2121 0.00000 287 6.4477 0.00000 288 6.7017 0.00000 289 6.9936 0.00000 290 7.0177 0.00000 291 7.1917 0.00000 292 7.1953 0.00000 293 7.2261 0.00000 294 7.3472 0.00000 295 7.3551 0.00000 296 7.3803 0.00000 297 7.3961 0.00000 298 7.4096 0.00000 299 7.4545 0.00000 300 7.5873 0.00000 301 7.6060 0.00000 302 7.6834 0.00000 303 7.7719 0.00000 304 7.7841 0.00000 305 7.8048 0.00000 306 7.8532 0.00000 307 7.8620 0.00000 308 7.9007 0.00000 309 7.9596 0.00000 310 8.0148 0.00000 311 8.0153 0.00000 312 8.0975 0.00000 313 8.1212 0.00000 314 8.1406 0.00000 315 8.1504 0.00000 316 8.1649 0.00000 317 8.1996 0.00000 318 8.2570 0.00000 319 8.2750 0.00000 320 8.2845 0.00000 321 8.3325 0.00000 322 8.3646 0.00000 323 8.3848 0.00000 324 8.4101 0.00000 325 8.4430 0.00000 326 8.4631 0.00000 327 8.4763 0.00000 328 8.5463 0.00000 329 8.5816 0.00000 330 8.5865 0.00000 331 8.6148 0.00000 332 8.6432 0.00000 333 8.7168 0.00000 334 8.7692 0.00000 335 8.7881 0.00000 336 8.8049 0.00000 337 8.8382 0.00000 338 8.8517 0.00000 339 8.8828 0.00000 340 8.9072 0.00000 341 8.9443 0.00000 342 8.9645 0.00000 343 8.9773 0.00000 344 9.0838 0.00000 345 9.1000 0.00000 346 9.1596 0.00000 347 9.1849 0.00000 348 9.2415 0.00000 349 9.2587 0.00000 350 9.2965 0.00000 351 9.3005 0.00000 352 9.3062 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.160 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.160 -2.167 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.715 0.000 -0.000 -16.470 0.000 -0.000 -0.001 -0.001 0.000 -16.718 0.002 0.000 -16.473 0.002 -0.001 -0.002 -0.000 0.002 -16.718 -0.000 0.002 -16.472 0.000 0.000 -16.470 0.000 -0.000 -16.221 0.000 -0.000 -0.001 -0.001 0.000 -16.473 0.002 0.000 -16.224 0.002 -0.001 -0.002 -0.000 0.002 -16.472 -0.000 0.002 -16.223 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.015 -0.029 0.000 0.016 0.030 0.000 0.000 0.001 -0.001 0.001 -0.006 0.226 0.000 0.084 0.027 0.000 -0.073 -0.011 0.000 0.000 0.001 -0.000 -0.002 0.000 0.000 3.453 0.000 0.000 -1.421 0.000 0.000 0.037 0.009 0.000 0.000 0.000 -0.015 0.084 0.000 3.277 0.028 0.000 -1.283 -0.014 0.000 0.000 0.033 -0.014 -0.006 -0.029 0.027 0.000 0.028 3.281 0.000 -0.014 -1.279 0.000 0.000 -0.021 -0.010 -0.007 0.000 0.000 -1.421 0.000 0.000 1.399 0.000 0.000 -0.029 -0.008 0.000 0.000 0.000 0.016 -0.073 0.000 -1.283 -0.014 0.000 1.297 -0.000 0.000 0.000 -0.027 0.015 0.005 0.030 -0.011 0.000 -0.014 -1.279 0.000 -0.000 1.287 0.000 0.000 0.017 0.009 0.009 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.001 0.000 0.033 -0.021 0.000 -0.027 0.017 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.000 0.000 -0.014 -0.010 0.000 0.015 0.009 0.000 0.000 0.002 0.003 0.000 0.001 -0.002 0.000 -0.006 -0.007 0.000 0.005 0.009 0.000 0.000 -0.002 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3004067 Edisp (eV): -12.77024 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.58050 1163.58050 1163.58050 Ewald -5521.41590 -8376.73930 -7232.02686 -0.00000 0.00000 381.90815 Hartree 5754.46345 3851.73320 4360.08195 -0.00001 0.00002 250.99657 E(xc) -2509.85282 -2514.27291 -2510.71983 0.00014 0.00003 1.25958 Local -8531.59871 -3979.74474 -5416.43927 0.00182 -0.00001 -608.98154 n-local -688.41417 -697.43745 -687.73860 -0.01480 -0.00053 -2.06406 augment 157.56296 170.57623 155.64133 -0.00132 -0.00024 -0.58155 Kinetic 10189.91780 10397.25083 10181.49402 0.06359 0.00161 -23.02202 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.94202 -15.08009 -13.72573 -0.00000 0.00000 0.38808 ------------------------------------------------------------------------------------- Total 0.30110 -0.13374 0.14752 0.00000 0.00000 -0.09679 in kB 0.32508 -0.14439 0.15927 0.00000 0.00000 -0.10450 external pressure = 0.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1483.98 direct lattice vectors reciprocal lattice vectors 19.774700424 0.000000000 -0.089961250 0.050590605 -0.062744227 0.004602526 9.887350212 7.968860599 -0.044980625 0.000000000 0.125488454 0.000000000 -0.857094533 0.000000000 9.421116046 0.000483084 0.000000000 0.106188486 length of vectors 19.774905054 12.698994319 9.460023181 0.080730605 0.125488454 0.106189585 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.129E+03 0.131E-04 0.470E+02 0.129E+03 -.673E-11 -.474E+02 0.688E+00 0.000E+00 0.450E+00 -.282E-02 -.539E-06 0.726E-03 0.129E+03 -.131E-04 -.470E+02 -.129E+03 0.699E-11 0.474E+02 -.688E+00 0.000E+00 -.450E+00 0.282E-02 0.539E-06 -.726E-03 -.134E+03 0.122E-05 0.604E+02 0.133E+03 0.644E-11 -.604E+02 0.416E+00 0.000E+00 -.683E-01 0.160E-02 0.465E-06 0.261E-02 0.134E+03 -.122E-05 -.604E+02 -.133E+03 0.726E-11 0.604E+02 -.416E+00 0.000E+00 0.683E-01 -.160E-02 -.465E-06 -.261E-02 -.389E+02 -.762E+02 -.655E+02 0.384E+02 0.755E+02 0.661E+02 0.427E+00 0.593E+00 -.402E+00 -.185E-02 0.341E-02 -.387E-02 0.389E+02 -.762E+02 0.655E+02 -.384E+02 0.755E+02 -.661E+02 -.427E+00 0.593E+00 0.402E+00 0.185E-02 0.341E-02 0.387E-02 0.389E+02 0.762E+02 0.655E+02 -.384E+02 -.755E+02 -.661E+02 -.427E+00 -.593E+00 0.402E+00 0.185E-02 -.341E-02 0.387E-02 -.389E+02 0.762E+02 -.655E+02 0.384E+02 -.755E+02 0.661E+02 0.427E+00 -.593E+00 -.402E+00 -.185E-02 -.341E-02 -.387E-02 -.697E-12 0.162E-13 -.222E-11 -.286E-12 0.102E-11 0.248E-12 0.000E+00 0.000E+00 -.101E-27 -.180E-12 0.321E-12 -.598E-12 -.594E-14 0.991E-13 0.199E-13 0.231E-11 -.765E-11 -.268E-11 0.347E-28 0.000E+00 -.505E-28 0.517E-12 0.207E-12 -.674E-12 -.722E-13 -.191E-13 -.288E-13 0.213E-12 -.860E-13 0.150E-14 -.505E-28 0.000E+00 0.000E+00 0.158E-12 -.166E-12 0.602E-13 -.527E-12 -.428E-12 0.188E-11 0.126E-11 0.614E-12 -.163E-12 0.600E-28 0.000E+00 0.252E-28 0.130E-12 -.352E-12 0.905E-12 -.102E+01 0.907E+00 0.119E+01 0.954E+00 -.808E+00 -.143E+01 0.412E-01 -.704E-01 0.281E+00 -.610E-04 0.416E-03 0.127E-02 0.102E+01 0.907E+00 -.119E+01 -.954E+00 -.808E+00 0.143E+01 -.412E-01 -.704E-01 -.281E+00 0.612E-04 0.416E-03 -.127E-02 0.102E+01 -.907E+00 -.119E+01 -.954E+00 0.808E+00 0.143E+01 -.412E-01 0.704E-01 -.281E+00 0.610E-04 -.416E-03 -.127E-02 -.102E+01 -.907E+00 0.119E+01 0.954E+00 0.808E+00 -.143E+01 0.412E-01 0.704E-01 0.281E+00 -.612E-04 -.416E-03 0.127E-02 -.532E+02 0.238E+01 -.356E+01 0.521E+02 -.400E+01 0.412E+01 0.113E+01 0.162E+01 -.562E+00 -.284E-02 0.765E-03 -.633E-03 0.532E+02 0.238E+01 0.356E+01 -.521E+02 -.400E+01 -.412E+01 -.113E+01 0.162E+01 0.562E+00 0.284E-02 0.765E-03 0.633E-03 0.532E+02 -.238E+01 0.356E+01 -.521E+02 0.400E+01 -.412E+01 -.113E+01 -.162E+01 0.562E+00 0.284E-02 -.765E-03 0.633E-03 -.532E+02 -.238E+01 -.356E+01 0.521E+02 0.400E+01 0.412E+01 0.113E+01 -.162E+01 -.562E+00 -.284E-02 -.765E-03 -.633E-03 0.516E+02 0.420E+01 0.103E+02 -.543E+02 -.270E+01 -.104E+02 0.265E+01 -.148E+01 0.178E+00 -.226E-02 -.502E-03 -.146E-02 -.516E+02 0.420E+01 -.103E+02 0.543E+02 -.270E+01 0.104E+02 -.265E+01 -.148E+01 -.178E+00 0.226E-02 -.502E-03 0.146E-02 -.516E+02 -.420E+01 -.103E+02 0.543E+02 0.270E+01 0.104E+02 -.265E+01 0.148E+01 -.178E+00 0.226E-02 0.502E-03 0.146E-02 0.516E+02 -.420E+01 0.103E+02 -.543E+02 0.270E+01 -.104E+02 0.265E+01 0.148E+01 0.178E+00 -.226E-02 0.502E-03 -.146E-02 0.112E+02 -.565E-05 -.483E+02 -.116E+02 0.568E-12 0.485E+02 0.306E+00 0.000E+00 -.272E+00 0.148E-02 0.535E-06 0.452E-02 -.112E+02 0.565E-05 0.483E+02 0.116E+02 -.657E-12 -.485E+02 -.306E+00 0.000E+00 0.272E+00 -.148E-02 -.535E-06 -.452E-02 0.328E+02 -.865E-05 0.670E+02 -.334E+02 0.367E-11 -.675E+02 0.609E+00 0.000E+00 0.566E+00 0.140E-02 0.271E-07 0.142E-02 -.328E+02 0.865E-05 -.670E+02 0.334E+02 -.271E-11 0.675E+02 -.609E+00 0.000E+00 -.566E+00 -.140E-02 -.271E-07 -.142E-02 0.146E+02 -.770E+02 0.299E+02 -.149E+02 0.771E+02 -.302E+02 0.347E+00 -.553E-01 0.300E+00 -.190E-02 -.306E-03 -.286E-03 -.146E+02 -.770E+02 -.299E+02 0.149E+02 0.771E+02 0.302E+02 -.347E+00 -.553E-01 -.300E+00 0.190E-02 -.305E-03 0.286E-03 -.146E+02 0.770E+02 -.299E+02 0.149E+02 -.771E+02 0.302E+02 -.347E+00 0.553E-01 -.300E+00 0.190E-02 0.306E-03 0.286E-03 0.146E+02 0.770E+02 0.299E+02 -.149E+02 -.771E+02 -.302E+02 0.347E+00 0.553E-01 0.300E+00 -.190E-02 0.305E-03 -.286E-03 0.222E+02 -.218E+03 0.968E+02 -.323E+02 0.254E+03 -.116E+03 0.102E+02 -.358E+02 0.192E+02 0.976E-03 0.179E-02 -.180E-02 -.222E+02 -.218E+03 -.968E+02 0.323E+02 0.254E+03 0.116E+03 -.102E+02 -.358E+02 -.192E+02 -.976E-03 0.179E-02 0.180E-02 -.222E+02 0.218E+03 -.968E+02 0.323E+02 -.254E+03 0.116E+03 -.102E+02 0.358E+02 -.192E+02 -.976E-03 -.179E-02 0.180E-02 0.222E+02 0.218E+03 0.968E+02 -.323E+02 -.254E+03 -.116E+03 0.102E+02 0.358E+02 0.192E+02 0.976E-03 -.179E-02 -.180E-02 0.942E+01 0.228E+03 0.110E+03 -.176E+02 -.264E+03 -.131E+03 0.824E+01 0.366E+02 0.218E+02 -.901E-03 -.785E-03 0.268E-02 -.942E+01 0.228E+03 -.110E+03 0.176E+02 -.264E+03 0.131E+03 -.824E+01 0.366E+02 -.218E+02 0.901E-03 -.784E-03 -.268E-02 -.942E+01 -.228E+03 -.110E+03 0.176E+02 0.264E+03 0.131E+03 -.824E+01 -.366E+02 -.218E+02 0.901E-03 0.785E-03 -.268E-02 0.942E+01 -.228E+03 0.110E+03 -.176E+02 0.264E+03 -.131E+03 0.824E+01 -.366E+02 0.218E+02 -.901E-03 0.784E-03 0.268E-02 0.375E+02 0.612E+01 -.231E+03 -.520E+02 -.670E+01 0.272E+03 0.145E+02 0.528E+00 -.413E+02 -.235E-03 0.166E-02 -.184E-02 -.375E+02 0.612E+01 0.231E+03 0.520E+02 -.670E+01 -.272E+03 -.145E+02 0.528E+00 0.413E+02 0.235E-03 0.166E-02 0.184E-02 -.375E+02 -.612E+01 0.231E+03 0.520E+02 0.670E+01 -.272E+03 -.145E+02 -.528E+00 0.413E+02 0.235E-03 -.166E-02 0.184E-02 0.375E+02 -.612E+01 -.231E+03 -.520E+02 0.670E+01 0.272E+03 0.145E+02 -.528E+00 -.413E+02 -.235E-03 -.166E-02 -.184E-02 -.113E+02 -.199E+03 0.108E+03 0.274E+01 0.233E+03 -.127E+03 0.863E+01 -.340E+02 0.183E+02 -.205E-02 0.233E-02 0.221E-02 0.113E+02 -.199E+03 -.108E+03 -.274E+01 0.233E+03 0.127E+03 -.863E+01 -.340E+02 -.183E+02 0.205E-02 0.233E-02 -.221E-02 0.113E+02 0.199E+03 -.108E+03 -.274E+01 -.233E+03 0.127E+03 -.863E+01 0.340E+02 -.183E+02 0.205E-02 -.233E-02 -.221E-02 -.113E+02 0.199E+03 0.108E+03 0.274E+01 -.233E+03 -.127E+03 0.863E+01 0.340E+02 0.183E+02 -.205E-02 -.233E-02 0.221E-02 0.127E+02 0.196E+03 0.106E+03 -.236E+02 -.228E+03 -.123E+03 0.110E+02 0.319E+02 0.170E+02 0.663E-03 -.832E-03 -.756E-04 -.127E+02 0.196E+03 -.106E+03 0.236E+02 -.228E+03 0.123E+03 -.110E+02 0.319E+02 -.170E+02 -.662E-03 -.832E-03 0.761E-04 -.127E+02 -.196E+03 -.106E+03 0.236E+02 0.228E+03 0.123E+03 -.110E+02 -.319E+02 -.170E+02 -.663E-03 0.832E-03 0.756E-04 0.127E+02 -.196E+03 0.106E+03 -.236E+02 0.228E+03 -.123E+03 0.110E+02 -.319E+02 0.170E+02 0.662E-03 0.832E-03 -.761E-04 0.249E+02 0.634E+00 -.223E+03 -.374E+02 -.125E+00 0.262E+03 0.125E+02 -.493E+00 -.395E+02 0.194E-02 -.924E-03 0.135E-02 -.249E+02 0.634E+00 0.223E+03 0.374E+02 -.125E+00 -.262E+03 -.125E+02 -.493E+00 0.395E+02 -.194E-02 -.924E-03 -.135E-02 -.249E+02 -.634E+00 0.223E+03 0.374E+02 0.125E+00 -.262E+03 -.125E+02 0.493E+00 0.395E+02 -.194E-02 0.924E-03 -.135E-02 0.249E+02 -.634E+00 -.223E+03 -.374E+02 0.125E+00 0.262E+03 0.125E+02 0.493E+00 -.395E+02 0.194E-02 0.924E-03 0.135E-02 -.246E+03 -.475E+02 -.138E+02 0.286E+03 0.538E+02 0.182E+02 -.402E+02 -.628E+01 -.441E+01 -.443E-03 0.607E-03 0.134E-02 0.246E+03 -.475E+02 0.138E+02 -.286E+03 0.538E+02 -.182E+02 0.402E+02 -.628E+01 0.441E+01 0.444E-03 0.608E-03 -.134E-02 0.246E+03 0.475E+02 0.138E+02 -.286E+03 -.538E+02 -.182E+02 0.402E+02 0.628E+01 0.441E+01 0.443E-03 -.607E-03 -.134E-02 -.246E+03 0.475E+02 -.138E+02 0.286E+03 -.538E+02 0.182E+02 -.402E+02 0.628E+01 -.441E+01 -.444E-03 -.608E-03 0.134E-02 -.277E+03 0.206E+02 0.389E+00 0.324E+03 -.223E+02 -.946E-01 -.475E+02 0.165E+01 -.293E+00 -.302E-03 -.614E-04 0.135E-02 0.277E+03 0.206E+02 -.389E+00 -.324E+03 -.223E+02 0.946E-01 0.475E+02 0.165E+01 0.293E+00 0.302E-03 -.621E-04 -.135E-02 0.277E+03 -.206E+02 -.389E+00 -.324E+03 0.223E+02 0.946E-01 0.475E+02 -.165E+01 0.293E+00 0.302E-03 0.614E-04 -.135E-02 -.277E+03 -.206E+02 0.389E+00 0.324E+03 0.223E+02 -.946E-01 -.475E+02 -.165E+01 -.293E+00 -.302E-03 0.621E-04 0.135E-02 -.874E+01 -.172E-05 -.115E+03 -.600E+01 -.208E-12 0.832E+02 0.148E+02 0.000E+00 0.323E+02 -.370E-02 -.418E-06 0.603E-02 0.874E+01 0.172E-05 0.115E+03 0.600E+01 -.828E-11 -.832E+02 -.148E+02 0.000E+00 -.323E+02 0.370E-02 0.418E-06 -.603E-02 -.236E-01 0.699E-05 -.101E+03 -.440E+01 0.418E-11 0.676E+02 0.445E+01 0.000E+00 0.330E+02 0.570E-03 -.175E-06 -.294E-02 0.236E-01 -.699E-05 0.101E+03 0.440E+01 0.242E-12 -.676E+02 -.445E+01 0.000E+00 -.330E+02 -.570E-03 0.175E-06 0.294E-02 0.225E+02 0.522E+02 -.192E+01 -.275E+02 -.196E+02 -.678E+01 0.497E+01 -.326E+02 0.872E+01 -.113E-02 0.133E-02 -.153E-02 -.225E+02 0.522E+02 0.192E+01 0.275E+02 -.196E+02 0.678E+01 -.497E+01 -.326E+02 -.872E+01 0.113E-02 0.133E-02 0.153E-02 -.225E+02 -.522E+02 0.192E+01 0.275E+02 0.196E+02 0.678E+01 -.497E+01 0.326E+02 -.872E+01 0.113E-02 -.133E-02 0.153E-02 0.225E+02 -.522E+02 -.192E+01 -.275E+02 0.196E+02 -.678E+01 0.497E+01 0.326E+02 0.872E+01 -.113E-02 -.133E-02 -.153E-02 0.202E+02 -.109E+03 0.132E+03 -.575E+02 0.103E+03 -.147E+03 0.373E+02 0.602E+01 0.148E+02 -.564E-03 0.237E-02 0.238E-02 -.202E+02 -.109E+03 -.132E+03 0.575E+02 0.103E+03 0.147E+03 -.373E+02 0.602E+01 -.148E+02 0.564E-03 0.237E-02 -.238E-02 -.202E+02 0.109E+03 -.132E+03 0.575E+02 -.103E+03 0.147E+03 -.373E+02 -.602E+01 -.148E+02 0.564E-03 -.237E-02 -.238E-02 0.202E+02 0.109E+03 0.132E+03 -.575E+02 -.103E+03 -.147E+03 0.373E+02 -.602E+01 0.148E+02 -.564E-03 -.237E-02 0.238E-02 0.239E+02 0.105E+03 0.101E+03 -.602E+02 -.917E+02 -.102E+03 0.362E+02 -.130E+02 0.975E+00 0.241E-02 0.183E-03 -.663E-02 -.239E+02 0.105E+03 -.101E+03 0.602E+02 -.917E+02 0.102E+03 -.362E+02 -.130E+02 -.975E+00 -.241E-02 0.183E-03 0.662E-02 -.239E+02 -.105E+03 -.101E+03 0.602E+02 0.917E+02 0.102E+03 -.362E+02 0.130E+02 -.975E+00 -.241E-02 -.183E-03 0.663E-02 0.239E+02 -.105E+03 0.101E+03 -.602E+02 0.917E+02 -.102E+03 0.362E+02 0.130E+02 0.975E+00 0.241E-02 -.183E-03 -.662E-02 -.212E+02 0.327E+02 -.262E+02 0.436E+02 -.112E+02 0.387E+02 -.223E+02 -.216E+02 -.125E+02 0.121E-02 -.141E-02 0.269E-02 0.212E+02 0.327E+02 0.262E+02 -.436E+02 -.112E+02 -.387E+02 0.223E+02 -.216E+02 0.125E+02 -.121E-02 -.141E-02 -.269E-02 0.212E+02 -.327E+02 0.262E+02 -.436E+02 0.112E+02 -.387E+02 0.223E+02 0.216E+02 0.125E+02 -.121E-02 0.141E-02 -.269E-02 -.212E+02 -.327E+02 -.262E+02 0.436E+02 0.112E+02 0.387E+02 -.223E+02 0.216E+02 -.125E+02 0.121E-02 0.141E-02 0.269E-02 0.302E+02 0.471E-05 -.527E+02 -.583E+02 -.229E-11 0.300E+02 0.281E+02 0.000E+00 0.228E+02 -.423E-03 -.288E-06 -.520E-02 -.302E+02 -.471E-05 0.527E+02 0.583E+02 0.560E-12 -.300E+02 -.281E+02 0.000E+00 -.228E+02 0.423E-03 0.288E-06 0.520E-02 -.730E+02 -.128E-05 -.345E+02 0.808E+02 0.449E-12 0.358E+02 -.783E+01 0.000E+00 -.134E+01 0.108E-03 -.114E-06 0.698E-03 0.730E+02 0.128E-05 0.345E+02 -.808E+02 -.799E-12 -.358E+02 0.783E+01 0.000E+00 0.134E+01 -.108E-03 0.114E-06 -.698E-03 0.297E+02 -.159E-06 -.924E+02 -.334E+02 0.103E-11 0.999E+02 0.376E+01 0.000E+00 -.753E+01 0.114E-03 0.705E-07 0.282E-03 -.297E+02 0.159E-06 0.924E+02 0.334E+02 -.183E-11 -.999E+02 -.376E+01 0.000E+00 0.753E+01 -.114E-03 -.705E-07 -.282E-03 -.537E+02 -.291E-05 -.362E+02 0.604E+02 -.689E-13 0.391E+02 -.676E+01 0.424E-21 -.280E+01 -.104E-03 -.563E-07 -.434E-03 0.537E+02 0.291E-05 0.362E+02 -.604E+02 -.163E-13 -.391E+02 0.676E+01 -.424E-21 0.280E+01 0.104E-03 0.563E-07 0.434E-03 0.475E+02 0.114E-05 -.879E+02 -.526E+02 0.508E-12 0.947E+02 0.513E+01 0.000E+00 -.670E+01 0.221E-03 -.126E-07 -.579E-03 -.475E+02 -.114E-05 0.879E+02 0.526E+02 0.149E-12 -.947E+02 -.513E+01 0.000E+00 0.670E+01 -.221E-03 0.126E-07 0.579E-03 -.349E+02 0.296E+02 -.481E+02 0.393E+02 -.318E+02 0.533E+02 -.434E+01 0.214E+01 -.515E+01 -.199E-03 0.181E-03 -.547E-03 0.349E+02 0.296E+02 0.481E+02 -.393E+02 -.318E+02 -.533E+02 0.434E+01 0.214E+01 0.515E+01 0.199E-03 0.181E-03 0.547E-03 0.349E+02 -.296E+02 0.481E+02 -.393E+02 0.318E+02 -.533E+02 0.434E+01 -.214E+01 0.515E+01 0.199E-03 -.181E-03 0.547E-03 -.349E+02 -.296E+02 -.481E+02 0.393E+02 0.318E+02 0.533E+02 -.434E+01 -.214E+01 -.515E+01 -.199E-03 -.181E-03 -.547E-03 0.404E+02 0.641E+02 0.221E+02 -.445E+02 -.700E+02 -.242E+02 0.417E+01 0.595E+01 0.217E+01 -.189E-03 0.434E-04 -.452E-03 -.404E+02 0.641E+02 -.221E+02 0.445E+02 -.700E+02 0.242E+02 -.417E+01 0.595E+01 -.217E+01 0.189E-03 0.434E-04 0.452E-03 -.404E+02 -.641E+02 -.221E+02 0.445E+02 0.700E+02 0.242E+02 -.417E+01 -.595E+01 -.217E+01 0.189E-03 -.434E-04 0.452E-03 0.404E+02 -.641E+02 0.221E+02 -.445E+02 0.700E+02 -.242E+02 0.417E+01 -.595E+01 0.217E+01 -.189E-03 -.434E-04 -.452E-03 -.613E+02 -.161E+02 0.486E+02 0.680E+02 0.154E+02 -.528E+02 -.677E+01 0.807E+00 0.418E+01 -.102E-03 0.317E-03 0.233E-03 0.613E+02 -.161E+02 -.486E+02 -.680E+02 0.154E+02 0.528E+02 0.677E+01 0.807E+00 -.418E+01 0.102E-03 0.317E-03 -.233E-03 0.613E+02 0.161E+02 -.486E+02 -.680E+02 -.154E+02 0.528E+02 0.677E+01 -.807E+00 -.418E+01 0.102E-03 -.317E-03 -.233E-03 -.613E+02 0.161E+02 0.486E+02 0.680E+02 -.154E+02 -.528E+02 -.677E+01 -.807E+00 0.418E+01 -.102E-03 -.317E-03 0.233E-03 -.265E+02 -.480E+02 -.245E+02 0.285E+02 0.518E+02 0.312E+02 -.202E+01 -.378E+01 -.666E+01 -.264E-03 0.413E-03 0.382E-03 0.265E+02 -.480E+02 0.245E+02 -.285E+02 0.518E+02 -.312E+02 0.202E+01 -.378E+01 0.666E+01 0.264E-03 0.413E-03 -.382E-03 0.265E+02 0.480E+02 0.245E+02 -.285E+02 -.518E+02 -.312E+02 0.202E+01 0.378E+01 0.666E+01 0.264E-03 -.413E-03 -.382E-03 -.265E+02 0.480E+02 -.245E+02 0.285E+02 -.518E+02 0.312E+02 -.202E+01 0.378E+01 -.666E+01 -.264E-03 -.413E-03 0.382E-03 -.485E+02 0.270E+02 0.659E+02 0.537E+02 -.274E+02 -.724E+02 -.519E+01 0.342E+00 0.657E+01 0.999E-04 -.181E-03 -.565E-03 0.485E+02 0.270E+02 -.659E+02 -.537E+02 -.274E+02 0.724E+02 0.519E+01 0.342E+00 -.657E+01 -.997E-04 -.181E-03 0.564E-03 0.485E+02 -.270E+02 -.659E+02 -.537E+02 0.274E+02 0.724E+02 0.519E+01 -.342E+00 -.657E+01 -.999E-04 0.181E-03 0.565E-03 -.485E+02 -.270E+02 0.659E+02 0.537E+02 0.274E+02 -.724E+02 -.519E+01 -.342E+00 0.657E+01 0.997E-04 0.181E-03 -.564E-03 -.330E+02 0.522E+02 -.234E+02 0.360E+02 -.564E+02 0.294E+02 -.301E+01 0.418E+01 -.611E+01 0.131E-03 -.439E-03 -.399E-03 0.330E+02 0.522E+02 0.234E+02 -.360E+02 -.564E+02 -.294E+02 0.301E+01 0.418E+01 0.611E+01 -.131E-03 -.439E-03 0.399E-03 0.330E+02 -.522E+02 0.234E+02 -.360E+02 0.564E+02 -.294E+02 0.301E+01 -.418E+01 0.611E+01 -.131E-03 0.439E-03 0.399E-03 -.330E+02 -.522E+02 -.234E+02 0.360E+02 0.564E+02 0.294E+02 -.301E+01 -.418E+01 -.611E+01 0.131E-03 0.439E-03 -.399E-03 -.410E+00 0.809E+02 -.284E+01 0.872E+00 -.887E+02 0.225E+01 -.473E+00 0.773E+01 0.583E+00 0.848E-04 -.391E-04 0.323E-03 0.410E+00 0.809E+02 0.284E+01 -.872E+00 -.887E+02 -.225E+01 0.473E+00 0.773E+01 -.583E+00 -.848E-04 -.392E-04 -.323E-03 0.410E+00 -.809E+02 0.284E+01 -.872E+00 0.887E+02 -.225E+01 0.473E+00 -.773E+01 -.583E+00 -.848E-04 0.391E-04 -.323E-03 -.410E+00 -.809E+02 -.284E+01 0.872E+00 0.887E+02 0.225E+01 -.473E+00 -.773E+01 0.583E+00 0.848E-04 0.392E-04 0.323E-03 0.448E+02 -.134E+02 0.218E+02 -.517E+02 0.154E+02 -.256E+02 0.675E+01 -.200E+01 0.376E+01 0.259E-03 -.117E-03 0.476E-03 -.448E+02 -.134E+02 -.218E+02 0.517E+02 0.154E+02 0.256E+02 -.675E+01 -.200E+01 -.376E+01 -.259E-03 -.117E-03 -.476E-03 -.448E+02 0.134E+02 -.218E+02 0.517E+02 -.154E+02 0.256E+02 -.675E+01 0.200E+01 -.376E+01 -.259E-03 0.117E-03 -.476E-03 0.448E+02 0.134E+02 0.218E+02 -.517E+02 -.154E+02 -.256E+02 0.675E+01 0.200E+01 0.376E+01 0.259E-03 0.117E-03 0.476E-03 -.599E+02 -.725E-06 0.145E+02 0.671E+02 -.400E-12 -.169E+02 -.707E+01 -.169E-20 0.238E+01 -.477E-03 -.685E-07 -.361E-03 0.599E+02 0.725E-06 -.145E+02 -.671E+02 0.104E-12 0.169E+02 0.707E+01 0.169E-20 -.238E+01 0.477E-03 0.685E-07 0.361E-03 0.123E+02 0.374E-06 -.793E+02 -.127E+02 0.284E-12 0.874E+02 0.400E+00 0.000E+00 -.808E+01 -.307E-04 -.391E-07 -.478E-03 -.123E+02 -.374E-06 0.793E+02 0.127E+02 0.487E-12 -.874E+02 -.400E+00 0.000E+00 0.808E+01 0.307E-04 0.391E-07 0.478E-03 ----------------------------------------------------------------------------------------------- -.172E-09 -.171E-09 0.574E-11 -.259E-12 -.388E-12 -.426E-12 0.276E-13 -.266E-14 -.888E-14 0.976E-11 0.182E-11 -.198E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41696 0.00000 3.92483 0.004439 0.000000 0.011902 5.50065 0.00000 5.40633 -0.004439 0.000000 -0.011902 2.95526 0.00000 8.68152 0.017968 0.000000 -0.009361 15.96235 0.00000 0.64964 -0.017968 0.000000 0.009361 22.90401 4.95754 7.81845 0.001336 -0.020699 0.017939 15.78829 4.95754 1.42274 -0.001336 -0.020699 -0.017939 5.90094 3.01132 1.46772 -0.001336 0.020699 -0.017939 13.01666 3.01132 7.86343 0.001336 0.020699 0.017939 9.45880 0.00000 4.66558 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51513 3.98443 4.68807 -0.000000 0.000000 0.000000 14.40248 3.98443 4.64309 -0.000000 0.000000 0.000000 19.59650 4.00743 2.23025 -0.021464 0.014562 0.041125 19.09580 4.00743 7.01095 0.021464 0.014562 -0.041125 9.20845 3.96143 7.05593 0.021464 -0.014562 -0.041125 9.70915 3.96143 2.27523 -0.021464 -0.014562 0.041125 21.23570 5.26426 4.75439 0.059879 -0.007561 0.013682 17.45661 5.26426 4.48681 -0.059879 -0.007561 -0.013682 7.56926 2.70460 4.53179 -0.059879 0.007561 -0.013682 11.34835 2.70460 4.79937 0.059879 0.007561 0.013682 16.98914 2.73576 9.24168 0.052358 0.023002 0.029677 21.70317 2.73576 -0.00048 -0.052358 0.023002 -0.029677 11.81582 5.23310 0.04450 -0.052358 -0.023002 -0.029677 7.10179 5.23310 9.28666 0.052358 -0.023002 0.029677 3.94848 0.00000 2.49518 -0.043403 0.000000 -0.013840 14.96913 0.00000 6.83597 0.043403 0.000000 0.013840 2.19650 0.00000 5.56820 0.022456 0.000000 0.045580 16.72111 0.00000 3.76295 -0.022456 0.000000 -0.045580 23.31901 6.17899 1.21533 0.002810 0.000861 -0.007265 15.37329 6.17899 8.02587 -0.002810 0.000861 0.007265 5.48594 1.78987 8.07085 -0.002810 -0.000861 0.007265 13.43166 1.78987 1.26031 0.002810 -0.000861 -0.007265 20.37369 3.87208 8.58362 -0.009795 -0.036263 -0.010814 18.31861 3.87208 0.65757 0.009795 -0.036263 0.010814 8.43126 4.09678 0.70255 0.009795 0.036263 0.010814 10.48634 4.09678 8.62860 -0.009795 0.036263 -0.010814 20.83697 4.13748 3.88174 -0.006429 -0.013501 0.037305 17.85533 4.13748 5.35945 0.006429 -0.013501 -0.037305 7.96798 3.83138 5.40443 0.006429 0.013501 -0.037305 10.94962 3.83138 3.92672 -0.006429 0.013501 0.037305 20.64600 5.11194 6.09784 -0.029030 -0.029162 -0.014303 18.04630 5.11194 3.14335 0.029030 -0.029162 0.014303 8.15895 2.85692 3.18833 0.029030 0.029162 0.014303 10.75865 2.85692 6.14282 -0.029030 0.029162 -0.014303 20.79773 6.55794 4.13000 0.002803 0.055690 0.035209 17.89458 6.55794 5.11120 -0.002803 0.055690 -0.035209 8.00723 1.41092 5.15618 -0.002803 -0.055690 -0.035209 10.91038 1.41092 4.17498 0.002803 -0.055690 0.035209 20.31848 1.44985 8.82622 -0.001414 -0.015036 -0.025890 18.37383 1.44985 0.41498 0.001414 -0.015036 0.025890 8.48648 6.51901 0.45996 0.001414 0.015036 0.025890 10.43113 6.51901 8.87120 -0.001414 0.015036 -0.025890 21.17607 2.91321 1.38248 0.005559 0.004946 0.011348 17.51624 2.91321 7.85871 -0.005559 0.004946 -0.011348 7.62889 5.05565 7.90369 -0.005559 -0.004946 -0.011348 11.28872 5.05565 1.42746 0.005559 -0.004946 0.011348 22.72184 5.33367 4.87463 0.017280 0.019886 -0.018796 15.97047 5.33367 4.36656 -0.017280 0.019886 0.018796 6.08312 2.63519 4.41154 -0.017280 -0.019886 0.018796 12.83449 2.63519 4.91961 0.017280 -0.019886 -0.018796 3.39615 2.67981 0.08876 0.052715 -0.020892 0.035952 15.52145 2.67981 9.24240 -0.052715 -0.020892 -0.035952 25.40880 5.28905 9.19742 -0.052715 0.020892 -0.035952 13.28350 5.28905 0.04378 0.052715 0.020892 0.035952 0.78444 0.00000 1.92351 0.002569 0.000000 0.147469 18.13317 0.00000 7.40765 -0.002569 0.000000 -0.147469 9.98274 0.00000 6.61767 0.020480 0.000000 -0.027568 8.93487 0.00000 2.71349 -0.020480 0.000000 0.027568 3.57098 2.71718 6.02222 -0.032827 -0.024838 -0.002118 15.34663 2.71718 3.30894 0.032827 -0.024838 0.002118 25.23398 5.25168 3.26396 0.032827 0.024838 0.002118 13.45833 5.25168 5.97723 -0.032827 0.024838 -0.002118 20.31777 5.80693 1.47762 -0.015348 -0.005186 0.008605 18.37454 5.80693 7.76357 0.015348 -0.005186 -0.008605 8.48719 2.16193 7.80855 0.015348 0.005186 -0.008605 10.43042 2.16193 1.52260 -0.015348 0.005186 0.008605 19.77525 2.21777 6.19172 -0.024825 0.005356 0.024614 18.91705 2.21777 3.04947 0.024825 0.005356 -0.024614 9.02970 5.75109 3.09445 0.024825 -0.005356 -0.024614 9.88790 5.75109 6.23670 -0.024825 -0.005356 0.024614 3.62499 3.00546 3.13080 0.018964 -0.011760 0.017993 15.29262 3.00546 6.20036 -0.018964 -0.011760 -0.017993 25.17997 4.96340 6.15538 -0.018964 0.011760 -0.017993 13.51234 4.96340 3.08582 0.018964 0.011760 0.017993 12.20087 0.00000 7.94040 0.037869 0.000000 0.067153 6.71674 0.00000 1.39075 -0.037869 0.000000 -0.067153 1.75318 0.00000 2.10370 -0.055775 0.000000 -0.060223 17.16443 0.00000 7.22746 0.055775 0.000000 0.060223 0.35946 0.00000 2.79948 -0.025327 0.000000 -0.061054 18.55815 0.00000 6.53168 0.025327 0.000000 0.061054 10.90005 0.00000 7.01447 -0.018955 0.000000 0.064694 8.01755 0.00000 2.31668 0.018955 0.000000 -0.064694 9.39590 0.00000 7.39154 -0.007975 0.000000 -0.004890 9.52170 0.00000 1.93962 0.007975 0.000000 0.004890 4.18290 2.38931 6.74888 0.023226 0.023769 0.047373 14.73471 2.38931 2.58228 -0.023226 0.023769 -0.047373 24.62206 5.57955 2.53730 -0.023226 -0.023769 -0.047373 14.07025 5.57955 6.70390 0.023226 -0.023769 0.047373 3.03748 1.92529 5.74725 0.056755 0.023083 0.024896 15.88012 1.92529 3.58391 -0.056755 0.023083 -0.024896 25.76747 6.04357 3.53893 -0.056755 -0.023083 -0.024896 12.92483 6.04357 5.70227 0.056755 -0.023083 0.024896 21.16368 5.71076 0.98104 -0.015473 -0.000117 0.010802 17.52862 5.71076 8.26015 0.015473 -0.000117 -0.010802 7.64127 2.25810 8.30513 0.015473 0.000117 -0.010802 11.27633 2.25810 1.02602 -0.015473 0.000117 0.010802 20.58987 6.27450 2.30323 -0.014432 -0.058154 0.068206 18.10243 6.27450 6.93796 0.014432 -0.058154 -0.068206 8.21508 1.69436 6.98294 0.014432 0.058154 -0.068206 10.70252 1.69436 2.34821 -0.014432 0.058154 0.068206 20.39777 2.17272 5.44239 -0.010246 0.036052 -0.001070 18.29454 2.17272 3.79880 0.010246 0.036052 0.001070 8.40719 5.79614 3.84378 0.010246 -0.036052 0.001070 10.51042 5.79614 5.48737 -0.010246 -0.036052 -0.001070 20.16915 1.69984 6.93257 -0.019798 -0.007859 -0.034586 18.52316 1.69984 2.30862 0.019798 -0.007859 0.034586 8.63581 6.26902 2.35360 0.019798 0.007859 0.034586 10.28180 6.26902 6.97755 -0.019798 0.007859 -0.034586 3.67729 2.02130 3.05114 0.016405 -0.023417 0.002703 15.24032 2.02130 6.28002 -0.016405 -0.023417 -0.002703 25.12767 5.94756 6.23504 -0.016405 0.023417 -0.002703 13.56464 5.94756 3.00616 0.016405 0.023417 0.002703 22.56298 3.24017 2.57393 -0.047963 -0.013004 -0.004013 16.12932 3.24017 6.66726 0.047963 -0.013004 0.004013 6.24197 4.72869 6.71225 0.047963 0.013004 0.004013 12.67563 4.72869 2.61891 -0.047963 0.013004 -0.004013 13.15057 0.00000 7.65114 0.033652 0.000000 -0.005651 5.76704 0.00000 1.68002 -0.033652 0.000000 0.005651 12.17657 0.00000 8.92281 0.017642 0.000000 -0.047423 6.74103 0.00000 0.40834 -0.017642 0.000000 0.047423 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1163707328 eV energy without entropy= -689.1163707328 energy(sigma->0) = -689.11637073 d Force = 0.6384524E-03[ 0.183E-03, 0.109E-02] d Energy = 0.5609588E-03 0.775E-04 d Force =-0.1002297E+01[-0.997E+00,-0.101E+01] d Ewald =-0.9398012E+00-0.625E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1446527E-02 (-0.3676642E-01) number of electron 559.9999930 magnetization augmentation part 35.1111476 magnetization free energy = -0.676347578492E+03 energy without entropy= -0.676347578492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7224468E-03 (-0.8403331E-03) number of electron 559.9999930 magnetization augmentation part 35.1113237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9457 0.9457 free energy = -0.676348300939E+03 energy without entropy= -0.676348300939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4445400E-04 (-0.1686448E-04) number of electron 559.9999930 magnetization augmentation part 35.1108363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5043 1.0186 1.9900 free energy = -0.676348256485E+03 energy without entropy= -0.676348256485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7605922E-05 (-0.1059870E-04) number of electron 559.9999930 magnetization augmentation part 35.1106669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 2.2660 0.9574 0.9574 free energy = -0.676348248879E+03 energy without entropy= -0.676348248879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) :-0.6894115E-06 (-0.1691212E-05) number of electron 559.9999930 magnetization augmentation part 35.1106669 magnetization free energy = -0.676348249568E+03 energy without entropy= -0.676348249568E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2220 2 -35.2220 3 -34.9451 4 -34.9451 5 -34.7998 6 -34.7998 7 -34.7998 8 -34.7998 9 -38.8212 10 -39.0091 11 -38.8111 12 -38.8111 13 -38.8271 14 -38.8271 15 -38.8271 16 -38.8271 17 -94.9576 18 -94.9576 19 -94.9576 20 -94.9576 21 -94.7149 22 -94.7149 23 -94.7149 24 -94.7149 25 -93.7311 26 -93.7311 27 -93.2012 28 -93.2012 29 -93.0399 30 -93.0399 31 -93.0399 32 -93.0399 33 -74.2984 34 -74.2984 35 -74.2984 36 -74.2984 37 -74.4813 38 -74.4813 39 -74.4813 40 -74.4813 41 -74.4448 42 -74.4448 43 -74.4448 44 -74.4448 45 -74.6239 46 -74.6239 47 -74.6239 48 -74.6239 49 -74.4665 50 -74.4665 51 -74.4665 52 -74.4665 53 -74.3725 54 -74.3725 55 -74.3725 56 -74.3725 57 -74.5390 58 -74.5390 59 -74.5390 60 -74.5390 61 -74.0477 62 -74.0477 63 -74.0477 64 -74.0477 65 -74.9952 66 -74.9952 67 -74.6292 68 -74.6292 69 -74.9109 70 -74.9109 71 -74.9109 72 -74.9109 73 -74.7633 74 -74.7633 75 -74.7633 76 -74.7633 77 -75.1202 78 -75.1202 79 -75.1202 80 -75.1202 81 -74.9671 82 -74.9671 83 -74.9671 84 -74.9671 85 -74.8984 86 -74.8984 87 -38.5011 88 -38.5011 89 -38.8644 90 -38.8644 91 -37.7847 92 -37.7847 93 -38.7475 94 -38.7475 95 -38.0677 96 -38.0676 97 -38.0677 98 -38.0676 99 -38.3705 100 -38.3705 101 -38.3705 102 -38.3705 103 -38.2153 104 -38.2153 105 -38.2153 106 -38.2153 107 -38.3638 108 -38.3638 109 -38.3638 110 -38.3638 111 -38.8464 112 -38.8464 113 -38.8464 114 -38.8464 115 -38.5885 116 -38.5885 117 -38.5885 118 -38.5885 119 -38.4734 120 -38.4734 121 -38.4734 122 -38.4734 123 -38.2857 124 -38.2857 125 -38.2857 126 -38.2857 127 -38.3912 128 -38.3912 129 -38.5372 130 -38.5372 E-fermi : -0.0078 XC(G=0): -8.6861 alpha+bet : -7.9389 Fermi energy: -0.0078100064 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9475 2.00000 2 -27.9475 2.00000 3 -27.6854 2.00000 4 -27.6853 2.00000 5 -27.5366 2.00000 6 -27.5365 2.00000 7 -27.5310 2.00000 8 -27.5309 2.00000 9 -23.4129 2.00000 10 -23.4031 2.00000 11 -23.3449 2.00000 12 -23.3414 2.00000 13 -23.1500 2.00000 14 -23.1446 2.00000 15 -23.0888 2.00000 16 -23.0843 2.00000 17 -19.8878 2.00000 18 -19.8480 2.00000 19 -19.8386 2.00000 20 -19.7974 2.00000 21 -19.7733 2.00000 22 -19.7459 2.00000 23 -19.7434 2.00000 24 -19.7433 2.00000 25 -19.6611 2.00000 26 -19.6602 2.00000 27 -19.6475 2.00000 28 -19.6239 2.00000 29 -19.5551 2.00000 30 -19.5506 2.00000 31 -19.5497 2.00000 32 -19.5483 2.00000 33 -19.5228 2.00000 34 -19.5193 2.00000 35 -19.4837 2.00000 36 -19.4760 2.00000 37 -19.2571 2.00000 38 -19.2054 2.00000 39 -19.1770 2.00000 40 -19.1757 2.00000 41 -19.1725 2.00000 42 -19.1611 2.00000 43 -19.1581 2.00000 44 -19.1477 2.00000 45 -19.1470 2.00000 46 -19.1376 2.00000 47 -19.0740 2.00000 48 -19.0560 2.00000 49 -19.0539 2.00000 50 -19.0078 2.00000 51 -18.9904 2.00000 52 -18.9554 2.00000 53 -18.9540 2.00000 54 -18.9448 2.00000 55 -18.8994 2.00000 56 -18.8885 2.00000 57 -18.8870 2.00000 58 -18.8819 2.00000 59 -18.8543 2.00000 60 -18.8307 2.00000 61 -18.7951 2.00000 62 -18.7699 2.00000 63 -13.4007 2.00000 64 -13.3991 2.00000 65 -12.8238 2.00000 66 -12.8174 2.00000 67 -12.7786 2.00000 68 -12.7748 2.00000 69 -12.6738 2.00000 70 -12.6711 2.00000 71 -11.4677 2.00000 72 -11.4675 2.00000 73 -11.4521 2.00000 74 -11.4498 2.00000 75 -11.4194 2.00000 76 -11.4194 2.00000 77 -11.2214 2.00000 78 -11.2197 2.00000 79 -11.1922 2.00000 80 -11.1879 2.00000 81 -11.1784 2.00000 82 -11.1779 2.00000 83 -11.1191 2.00000 84 -11.1084 2.00000 85 -11.0914 2.00000 86 -11.0839 2.00000 87 -11.0559 2.00000 88 -11.0535 2.00000 89 -11.0367 2.00000 90 -11.0307 2.00000 91 -11.0305 2.00000 92 -11.0272 2.00000 93 -11.0164 2.00000 94 -11.0154 2.00000 95 -9.4285 2.00000 96 -9.2579 2.00000 97 -9.2316 2.00000 98 -9.0829 2.00000 99 -9.0548 2.00000 100 -8.8399 2.00000 101 -8.8333 2.00000 102 -8.6798 2.00000 103 -7.9554 2.00000 104 -7.7971 2.00000 105 -7.7761 2.00000 106 -7.7021 2.00000 107 -7.6643 2.00000 108 -7.6615 2.00000 109 -7.6182 2.00000 110 -7.5986 2.00000 111 -7.5680 2.00000 112 -7.4951 2.00000 113 -7.4854 2.00000 114 -7.4613 2.00000 115 -7.3959 2.00000 116 -7.3945 2.00000 117 -7.3904 2.00000 118 -7.3565 2.00000 119 -7.3105 2.00000 120 -7.3010 2.00000 121 -7.2685 2.00000 122 -7.2153 2.00000 123 -7.1586 2.00000 124 -7.0461 2.00000 125 -7.0031 2.00000 126 -6.9675 2.00000 127 -6.9509 2.00000 128 -6.8625 2.00000 129 -6.7580 2.00000 130 -6.7361 2.00000 131 -6.6395 2.00000 132 -6.6329 2.00000 133 -6.6185 2.00000 134 -6.5674 2.00000 135 -6.5532 2.00000 136 -6.4652 2.00000 137 -6.3666 2.00000 138 -6.3613 2.00000 139 -6.3269 2.00000 140 -6.2213 2.00000 141 -6.2208 2.00000 142 -6.1988 2.00000 143 -6.0751 2.00000 144 -6.0676 2.00000 145 -5.9554 2.00000 146 -5.9521 2.00000 147 -5.7570 2.00000 148 -5.7191 2.00000 149 -5.3335 2.00000 150 -5.2829 2.00000 151 -5.1742 2.00000 152 -5.1552 2.00000 153 -4.9247 2.00000 154 -4.8833 2.00000 155 -4.8667 2.00000 156 -4.8165 2.00000 157 -4.7854 2.00000 158 -4.6472 2.00000 159 -4.5461 2.00000 160 -4.5398 2.00000 161 -4.5213 2.00000 162 -4.4337 2.00000 163 -4.4159 2.00000 164 -4.3473 2.00000 165 -4.3270 2.00000 166 -4.2880 2.00000 167 -4.1348 2.00000 168 -4.1188 2.00000 169 -3.7739 2.00000 170 -3.7481 2.00000 171 -3.7307 2.00000 172 -3.6448 2.00000 173 -3.6119 2.00000 174 -3.5858 2.00000 175 -3.5196 2.00000 176 -3.4942 2.00000 177 -3.4467 2.00000 178 -3.4303 2.00000 179 -3.3884 2.00000 180 -3.3370 2.00000 181 -3.2631 2.00000 182 -3.2597 2.00000 183 -3.2538 2.00000 184 -3.2251 2.00000 185 -3.1794 2.00000 186 -3.1677 2.00000 187 -3.1376 2.00000 188 -3.1175 2.00000 189 -3.1081 2.00000 190 -3.0840 2.00000 191 -3.0286 2.00000 192 -2.9898 2.00000 193 -2.9602 2.00000 194 -2.9371 2.00000 195 -2.9070 2.00000 196 -2.8502 2.00000 197 -2.8370 2.00000 198 -2.8206 2.00000 199 -2.8173 2.00000 200 -2.7526 2.00000 201 -2.7340 2.00000 202 -2.6470 2.00000 203 -2.5961 2.00000 204 -2.5886 2.00000 205 -2.5600 2.00000 206 -2.5485 2.00000 207 -2.5269 2.00000 208 -2.4871 2.00000 209 -2.4156 2.00000 210 -2.3972 2.00000 211 -2.3089 2.00000 212 -2.2687 2.00000 213 -2.2361 2.00000 214 -2.2137 2.00000 215 -2.1683 2.00000 216 -2.1401 2.00000 217 -2.1203 2.00000 218 -2.1083 2.00000 219 -2.0167 2.00000 220 -1.9861 2.00000 221 -1.9795 2.00000 222 -1.9528 2.00000 223 -1.8828 2.00000 224 -1.7731 2.00000 225 -1.7563 2.00000 226 -1.7531 2.00000 227 -1.7220 2.00000 228 -1.6989 2.00000 229 -1.5858 2.00000 230 -1.5792 2.00000 231 -1.5231 2.00000 232 -1.5177 2.00000 233 -1.4867 2.00000 234 -1.4798 2.00000 235 -1.3679 2.00000 236 -1.3563 2.00000 237 -1.2724 2.00000 238 -1.2672 2.00000 239 -1.2403 2.00000 240 -1.1863 2.00000 241 -1.1792 2.00000 242 -1.1478 2.00000 243 -1.1425 2.00000 244 -1.1374 2.00000 245 -1.1147 2.00000 246 -1.0699 2.00000 247 -1.0622 2.00000 248 -1.0320 2.00000 249 -1.0320 2.00000 250 -1.0225 2.00000 251 -1.0120 2.00000 252 -0.9727 2.00000 253 -0.9389 2.00000 254 -0.9335 2.00000 255 -0.9315 2.00000 256 -0.9066 2.00000 257 -0.8855 2.00000 258 -0.8815 2.00000 259 -0.8744 2.00000 260 -0.8730 2.00000 261 -0.8347 2.00000 262 -0.8193 2.00000 263 -0.8148 2.00000 264 -0.7928 2.00000 265 -0.7868 2.00000 266 -0.7676 2.00000 267 -0.7424 2.00000 268 -0.7211 2.00000 269 -0.7094 2.00000 270 -0.6990 2.00000 271 -0.6419 2.00000 272 -0.6338 2.00000 273 -0.6272 2.00000 274 -0.6156 2.00000 275 -0.5659 2.00000 276 -0.5657 2.00000 277 -0.5478 2.00000 278 -0.5436 2.00000 279 -0.3203 2.00000 280 -0.3107 2.00000 281 4.6749 0.00000 282 5.8002 0.00000 283 6.0160 0.00000 284 6.3515 0.00000 285 6.4508 0.00000 286 6.6223 0.00000 287 6.6686 0.00000 288 6.7119 0.00000 289 6.8552 0.00000 290 6.9384 0.00000 291 7.0592 0.00000 292 7.1135 0.00000 293 7.1440 0.00000 294 7.2360 0.00000 295 7.2907 0.00000 296 7.3454 0.00000 297 7.3695 0.00000 298 7.4858 0.00000 299 7.5540 0.00000 300 7.6601 0.00000 301 7.6761 0.00000 302 7.6990 0.00000 303 7.7456 0.00000 304 7.7670 0.00000 305 7.8124 0.00000 306 7.8617 0.00000 307 7.8688 0.00000 308 7.8965 0.00000 309 7.9400 0.00000 310 8.0236 0.00000 311 8.0517 0.00000 312 8.0809 0.00000 313 8.1102 0.00000 314 8.1193 0.00000 315 8.1575 0.00000 316 8.1639 0.00000 317 8.1982 0.00000 318 8.2131 0.00000 319 8.2245 0.00000 320 8.2604 0.00000 321 8.2751 0.00000 322 8.3104 0.00000 323 8.3573 0.00000 324 8.4407 0.00000 325 8.4531 0.00000 326 8.4668 0.00000 327 8.5226 0.00000 328 8.5454 0.00000 329 8.5727 0.00000 330 8.6563 0.00000 331 8.6633 0.00000 332 8.6921 0.00000 333 8.7155 0.00000 334 8.7207 0.00000 335 8.7466 0.00000 336 8.7811 0.00000 337 8.8215 0.00000 338 8.8238 0.00000 339 8.9215 0.00000 340 8.9377 0.00000 341 8.9543 0.00000 342 9.0024 0.00000 343 9.0121 0.00000 344 9.0127 0.00000 345 9.0370 0.00000 346 9.0563 0.00000 347 9.1394 0.00000 348 9.1626 0.00000 349 9.1766 0.00000 350 9.2044 0.00000 351 9.2437 0.00000 352 9.3158 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9475 2.00000 2 -27.9475 2.00000 3 -27.6853 2.00000 4 -27.6853 2.00000 5 -27.5366 2.00000 6 -27.5366 2.00000 7 -27.5309 2.00000 8 -27.5309 2.00000 9 -23.4121 2.00000 10 -23.4040 2.00000 11 -23.3457 2.00000 12 -23.3406 2.00000 13 -23.1504 2.00000 14 -23.1441 2.00000 15 -23.0883 2.00000 16 -23.0848 2.00000 17 -19.8876 2.00000 18 -19.8467 2.00000 19 -19.8390 2.00000 20 -19.8004 2.00000 21 -19.7692 2.00000 22 -19.7486 2.00000 23 -19.7435 2.00000 24 -19.7426 2.00000 25 -19.6618 2.00000 26 -19.6614 2.00000 27 -19.6469 2.00000 28 -19.6239 2.00000 29 -19.5567 2.00000 30 -19.5503 2.00000 31 -19.5478 2.00000 32 -19.5478 2.00000 33 -19.5216 2.00000 34 -19.5208 2.00000 35 -19.4799 2.00000 36 -19.4794 2.00000 37 -19.2550 2.00000 38 -19.2088 2.00000 39 -19.1796 2.00000 40 -19.1757 2.00000 41 -19.1731 2.00000 42 -19.1618 2.00000 43 -19.1574 2.00000 44 -19.1482 2.00000 45 -19.1444 2.00000 46 -19.1381 2.00000 47 -19.0700 2.00000 48 -19.0600 2.00000 49 -19.0454 2.00000 50 -19.0144 2.00000 51 -18.9888 2.00000 52 -18.9571 2.00000 53 -18.9533 2.00000 54 -18.9452 2.00000 55 -18.9001 2.00000 56 -18.8877 2.00000 57 -18.8859 2.00000 58 -18.8828 2.00000 59 -18.8538 2.00000 60 -18.8309 2.00000 61 -18.7954 2.00000 62 -18.7699 2.00000 63 -13.3999 2.00000 64 -13.3999 2.00000 65 -12.8211 2.00000 66 -12.8204 2.00000 67 -12.7769 2.00000 68 -12.7763 2.00000 69 -12.6725 2.00000 70 -12.6720 2.00000 71 -11.4679 2.00000 72 -11.4675 2.00000 73 -11.4514 2.00000 74 -11.4505 2.00000 75 -11.4195 2.00000 76 -11.4193 2.00000 77 -11.2206 2.00000 78 -11.2205 2.00000 79 -11.1911 2.00000 80 -11.1905 2.00000 81 -11.1781 2.00000 82 -11.1775 2.00000 83 -11.1145 2.00000 84 -11.1143 2.00000 85 -11.0869 2.00000 86 -11.0869 2.00000 87 -11.0547 2.00000 88 -11.0547 2.00000 89 -11.0347 2.00000 90 -11.0344 2.00000 91 -11.0283 2.00000 92 -11.0281 2.00000 93 -11.0159 2.00000 94 -11.0159 2.00000 95 -9.4144 2.00000 96 -9.2965 2.00000 97 -9.2125 2.00000 98 -9.0995 2.00000 99 -9.0065 2.00000 100 -8.8996 2.00000 101 -8.7877 2.00000 102 -8.6942 2.00000 103 -7.9422 2.00000 104 -7.8341 2.00000 105 -7.7756 2.00000 106 -7.6726 2.00000 107 -7.6723 2.00000 108 -7.6478 2.00000 109 -7.6174 2.00000 110 -7.6109 2.00000 111 -7.5470 2.00000 112 -7.5458 2.00000 113 -7.4387 2.00000 114 -7.4328 2.00000 115 -7.4129 2.00000 116 -7.3925 2.00000 117 -7.3844 2.00000 118 -7.3755 2.00000 119 -7.3095 2.00000 120 -7.3080 2.00000 121 -7.2556 2.00000 122 -7.2261 2.00000 123 -7.1215 2.00000 124 -7.0611 2.00000 125 -7.0122 2.00000 126 -6.9937 2.00000 127 -6.9544 2.00000 128 -6.9189 2.00000 129 -6.7259 2.00000 130 -6.6949 2.00000 131 -6.6805 2.00000 132 -6.6355 2.00000 133 -6.5787 2.00000 134 -6.5776 2.00000 135 -6.5179 2.00000 136 -6.4646 2.00000 137 -6.4092 2.00000 138 -6.3767 2.00000 139 -6.2946 2.00000 140 -6.2403 2.00000 141 -6.2084 2.00000 142 -6.2051 2.00000 143 -6.0708 2.00000 144 -6.0693 2.00000 145 -5.9596 2.00000 146 -5.9455 2.00000 147 -5.7482 2.00000 148 -5.7284 2.00000 149 -5.3182 2.00000 150 -5.2935 2.00000 151 -5.1951 2.00000 152 -5.1497 2.00000 153 -4.9139 2.00000 154 -4.8912 2.00000 155 -4.8582 2.00000 156 -4.8034 2.00000 157 -4.7436 2.00000 158 -4.7064 2.00000 159 -4.5474 2.00000 160 -4.5374 2.00000 161 -4.4719 2.00000 162 -4.4516 2.00000 163 -4.3986 2.00000 164 -4.3852 2.00000 165 -4.3154 2.00000 166 -4.3093 2.00000 167 -4.1451 2.00000 168 -4.1147 2.00000 169 -3.7847 2.00000 170 -3.7622 2.00000 171 -3.7099 2.00000 172 -3.6463 2.00000 173 -3.6064 2.00000 174 -3.5669 2.00000 175 -3.5505 2.00000 176 -3.4887 2.00000 177 -3.4697 2.00000 178 -3.4294 2.00000 179 -3.3716 2.00000 180 -3.3622 2.00000 181 -3.2667 2.00000 182 -3.2546 2.00000 183 -3.2322 2.00000 184 -3.2060 2.00000 185 -3.1630 2.00000 186 -3.1549 2.00000 187 -3.1457 2.00000 188 -3.1418 2.00000 189 -3.1043 2.00000 190 -3.0794 2.00000 191 -3.0359 2.00000 192 -2.9625 2.00000 193 -2.9619 2.00000 194 -2.9219 2.00000 195 -2.9101 2.00000 196 -2.8915 2.00000 197 -2.8648 2.00000 198 -2.8388 2.00000 199 -2.8004 2.00000 200 -2.7449 2.00000 201 -2.6759 2.00000 202 -2.6704 2.00000 203 -2.5986 2.00000 204 -2.5770 2.00000 205 -2.5574 2.00000 206 -2.5547 2.00000 207 -2.5071 2.00000 208 -2.4937 2.00000 209 -2.4273 2.00000 210 -2.3943 2.00000 211 -2.2938 2.00000 212 -2.2932 2.00000 213 -2.2177 2.00000 214 -2.2032 2.00000 215 -2.1698 2.00000 216 -2.1396 2.00000 217 -2.1158 2.00000 218 -2.0942 2.00000 219 -2.0846 2.00000 220 -2.0026 2.00000 221 -1.9637 2.00000 222 -1.9404 2.00000 223 -1.8604 2.00000 224 -1.7686 2.00000 225 -1.7682 2.00000 226 -1.7583 2.00000 227 -1.7228 2.00000 228 -1.7118 2.00000 229 -1.5796 2.00000 230 -1.5787 2.00000 231 -1.5167 2.00000 232 -1.5142 2.00000 233 -1.4932 2.00000 234 -1.4478 2.00000 235 -1.3746 2.00000 236 -1.3623 2.00000 237 -1.2872 2.00000 238 -1.2573 2.00000 239 -1.2469 2.00000 240 -1.1796 2.00000 241 -1.1736 2.00000 242 -1.1471 2.00000 243 -1.1449 2.00000 244 -1.1204 2.00000 245 -1.1158 2.00000 246 -1.0842 2.00000 247 -1.0765 2.00000 248 -1.0644 2.00000 249 -1.0137 2.00000 250 -0.9983 2.00000 251 -0.9918 2.00000 252 -0.9891 2.00000 253 -0.9727 2.00000 254 -0.9567 2.00000 255 -0.9110 2.00000 256 -0.9041 2.00000 257 -0.8883 2.00000 258 -0.8850 2.00000 259 -0.8687 2.00000 260 -0.8461 2.00000 261 -0.8422 2.00000 262 -0.8250 2.00000 263 -0.7899 2.00000 264 -0.7800 2.00000 265 -0.7714 2.00000 266 -0.7627 2.00000 267 -0.7554 2.00000 268 -0.7478 2.00000 269 -0.7097 2.00000 270 -0.7041 2.00000 271 -0.6798 2.00000 272 -0.6364 2.00000 273 -0.6340 2.00000 274 -0.6052 2.00000 275 -0.5739 2.00000 276 -0.5618 2.00000 277 -0.5482 2.00000 278 -0.5077 2.00000 279 -0.3279 2.00000 280 -0.3195 2.00000 281 5.0419 0.00000 282 5.1812 0.00000 283 6.1100 0.00000 284 6.2249 0.00000 285 6.4829 0.00000 286 6.6671 0.00000 287 6.6749 0.00000 288 6.7431 0.00000 289 6.9083 0.00000 290 6.9993 0.00000 291 7.1327 0.00000 292 7.2159 0.00000 293 7.2820 0.00000 294 7.3077 0.00000 295 7.3311 0.00000 296 7.3361 0.00000 297 7.3888 0.00000 298 7.5199 0.00000 299 7.5532 0.00000 300 7.6014 0.00000 301 7.6390 0.00000 302 7.6440 0.00000 303 7.7219 0.00000 304 7.7570 0.00000 305 7.7908 0.00000 306 7.8185 0.00000 307 7.8971 0.00000 308 7.9349 0.00000 309 7.9428 0.00000 310 7.9578 0.00000 311 7.9729 0.00000 312 8.0308 0.00000 313 8.0653 0.00000 314 8.0765 0.00000 315 8.1144 0.00000 316 8.1394 0.00000 317 8.1601 0.00000 318 8.2222 0.00000 319 8.2457 0.00000 320 8.2710 0.00000 321 8.3415 0.00000 322 8.3705 0.00000 323 8.3915 0.00000 324 8.4340 0.00000 325 8.4550 0.00000 326 8.4986 0.00000 327 8.5104 0.00000 328 8.5240 0.00000 329 8.5682 0.00000 330 8.5723 0.00000 331 8.5921 0.00000 332 8.6551 0.00000 333 8.6718 0.00000 334 8.7070 0.00000 335 8.7368 0.00000 336 8.7818 0.00000 337 8.8186 0.00000 338 8.8676 0.00000 339 8.8897 0.00000 340 8.9351 0.00000 341 8.9605 0.00000 342 9.0021 0.00000 343 9.0093 0.00000 344 9.0526 0.00000 345 9.0556 0.00000 346 9.0652 0.00000 347 9.1430 0.00000 348 9.1740 0.00000 349 9.1944 0.00000 350 9.2087 0.00000 351 9.2455 0.00000 352 9.2456 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9475 2.00000 2 -27.9475 2.00000 3 -27.6854 2.00000 4 -27.6853 2.00000 5 -27.5366 2.00000 6 -27.5366 2.00000 7 -27.5310 2.00000 8 -27.5309 2.00000 9 -23.4113 2.00000 10 -23.4047 2.00000 11 -23.3466 2.00000 12 -23.3397 2.00000 13 -23.1510 2.00000 14 -23.1436 2.00000 15 -23.0878 2.00000 16 -23.0854 2.00000 17 -19.8883 2.00000 18 -19.8474 2.00000 19 -19.8381 2.00000 20 -19.7975 2.00000 21 -19.7649 2.00000 22 -19.7484 2.00000 23 -19.7481 2.00000 24 -19.7456 2.00000 25 -19.6664 2.00000 26 -19.6584 2.00000 27 -19.6469 2.00000 28 -19.6226 2.00000 29 -19.5566 2.00000 30 -19.5506 2.00000 31 -19.5479 2.00000 32 -19.5469 2.00000 33 -19.5237 2.00000 34 -19.5194 2.00000 35 -19.4802 2.00000 36 -19.4793 2.00000 37 -19.2530 2.00000 38 -19.2111 2.00000 39 -19.1812 2.00000 40 -19.1811 2.00000 41 -19.1710 2.00000 42 -19.1624 2.00000 43 -19.1565 2.00000 44 -19.1472 2.00000 45 -19.1432 2.00000 46 -19.1386 2.00000 47 -19.0646 2.00000 48 -19.0590 2.00000 49 -19.0405 2.00000 50 -19.0227 2.00000 51 -18.9911 2.00000 52 -18.9563 2.00000 53 -18.9533 2.00000 54 -18.9448 2.00000 55 -18.9006 2.00000 56 -18.8867 2.00000 57 -18.8853 2.00000 58 -18.8836 2.00000 59 -18.8533 2.00000 60 -18.8312 2.00000 61 -18.7957 2.00000 62 -18.7698 2.00000 63 -13.4007 2.00000 64 -13.3991 2.00000 65 -12.8238 2.00000 66 -12.8176 2.00000 67 -12.7780 2.00000 68 -12.7750 2.00000 69 -12.6740 2.00000 70 -12.6705 2.00000 71 -11.4682 2.00000 72 -11.4673 2.00000 73 -11.4512 2.00000 74 -11.4506 2.00000 75 -11.4195 2.00000 76 -11.4192 2.00000 77 -11.2213 2.00000 78 -11.2197 2.00000 79 -11.1917 2.00000 80 -11.1890 2.00000 81 -11.1789 2.00000 82 -11.1779 2.00000 83 -11.1195 2.00000 84 -11.1079 2.00000 85 -11.0910 2.00000 86 -11.0850 2.00000 87 -11.0562 2.00000 88 -11.0532 2.00000 89 -11.0371 2.00000 90 -11.0302 2.00000 91 -11.0300 2.00000 92 -11.0279 2.00000 93 -11.0164 2.00000 94 -11.0155 2.00000 95 -9.4294 2.00000 96 -9.2507 2.00000 97 -9.2205 2.00000 98 -9.0728 2.00000 99 -9.0578 2.00000 100 -8.8750 2.00000 101 -8.8658 2.00000 102 -8.6326 2.00000 103 -7.9483 2.00000 104 -7.8133 2.00000 105 -7.7825 2.00000 106 -7.7088 2.00000 107 -7.6607 2.00000 108 -7.6495 2.00000 109 -7.6276 2.00000 110 -7.6085 2.00000 111 -7.5778 2.00000 112 -7.4725 2.00000 113 -7.4467 2.00000 114 -7.4359 2.00000 115 -7.4278 2.00000 116 -7.3890 2.00000 117 -7.3860 2.00000 118 -7.3592 2.00000 119 -7.3007 2.00000 120 -7.2900 2.00000 121 -7.2571 2.00000 122 -7.2537 2.00000 123 -7.1662 2.00000 124 -7.0639 2.00000 125 -6.9954 2.00000 126 -6.9737 2.00000 127 -6.9537 2.00000 128 -6.8729 2.00000 129 -6.7932 2.00000 130 -6.7462 2.00000 131 -6.6272 2.00000 132 -6.6193 2.00000 133 -6.5904 2.00000 134 -6.5483 2.00000 135 -6.5205 2.00000 136 -6.4784 2.00000 137 -6.4153 2.00000 138 -6.3758 2.00000 139 -6.3099 2.00000 140 -6.2236 2.00000 141 -6.2086 2.00000 142 -6.1998 2.00000 143 -6.0800 2.00000 144 -6.0633 2.00000 145 -5.9694 2.00000 146 -5.9329 2.00000 147 -5.7395 2.00000 148 -5.7383 2.00000 149 -5.3403 2.00000 150 -5.2472 2.00000 151 -5.2238 2.00000 152 -5.1430 2.00000 153 -4.9209 2.00000 154 -4.9153 2.00000 155 -4.8154 2.00000 156 -4.8090 2.00000 157 -4.7555 2.00000 158 -4.6650 2.00000 159 -4.6049 2.00000 160 -4.5283 2.00000 161 -4.4763 2.00000 162 -4.4322 2.00000 163 -4.4126 2.00000 164 -4.3540 2.00000 165 -4.3349 2.00000 166 -4.3176 2.00000 167 -4.1522 2.00000 168 -4.1103 2.00000 169 -3.8009 2.00000 170 -3.7390 2.00000 171 -3.7303 2.00000 172 -3.6448 2.00000 173 -3.5945 2.00000 174 -3.5941 2.00000 175 -3.5003 2.00000 176 -3.4937 2.00000 177 -3.4862 2.00000 178 -3.4049 2.00000 179 -3.3847 2.00000 180 -3.3702 2.00000 181 -3.2960 2.00000 182 -3.2499 2.00000 183 -3.2335 2.00000 184 -3.2109 2.00000 185 -3.1849 2.00000 186 -3.1415 2.00000 187 -3.1273 2.00000 188 -3.1257 2.00000 189 -3.0910 2.00000 190 -3.0805 2.00000 191 -3.0390 2.00000 192 -2.9923 2.00000 193 -2.9664 2.00000 194 -2.9318 2.00000 195 -2.8798 2.00000 196 -2.8787 2.00000 197 -2.8724 2.00000 198 -2.8266 2.00000 199 -2.7757 2.00000 200 -2.7500 2.00000 201 -2.6912 2.00000 202 -2.6403 2.00000 203 -2.5940 2.00000 204 -2.5748 2.00000 205 -2.5605 2.00000 206 -2.5559 2.00000 207 -2.5512 2.00000 208 -2.4774 2.00000 209 -2.4378 2.00000 210 -2.3890 2.00000 211 -2.3149 2.00000 212 -2.2705 2.00000 213 -2.2067 2.00000 214 -2.1968 2.00000 215 -2.1658 2.00000 216 -2.1589 2.00000 217 -2.1490 2.00000 218 -2.0948 2.00000 219 -2.0029 2.00000 220 -1.9969 2.00000 221 -1.9766 2.00000 222 -1.9538 2.00000 223 -1.8870 2.00000 224 -1.7730 2.00000 225 -1.7682 2.00000 226 -1.7582 2.00000 227 -1.7547 2.00000 228 -1.7008 2.00000 229 -1.5808 2.00000 230 -1.5656 2.00000 231 -1.5154 2.00000 232 -1.5062 2.00000 233 -1.4963 2.00000 234 -1.4417 2.00000 235 -1.3816 2.00000 236 -1.3561 2.00000 237 -1.2769 2.00000 238 -1.2558 2.00000 239 -1.2524 2.00000 240 -1.2198 2.00000 241 -1.1843 2.00000 242 -1.1659 2.00000 243 -1.1309 2.00000 244 -1.1282 2.00000 245 -1.1017 2.00000 246 -1.0918 2.00000 247 -1.0328 2.00000 248 -1.0306 2.00000 249 -1.0246 2.00000 250 -1.0225 2.00000 251 -0.9909 2.00000 252 -0.9814 2.00000 253 -0.9796 2.00000 254 -0.9323 2.00000 255 -0.9178 2.00000 256 -0.9038 2.00000 257 -0.8899 2.00000 258 -0.8837 2.00000 259 -0.8823 2.00000 260 -0.8551 2.00000 261 -0.8483 2.00000 262 -0.8374 2.00000 263 -0.8009 2.00000 264 -0.7936 2.00000 265 -0.7883 2.00000 266 -0.7422 2.00000 267 -0.7419 2.00000 268 -0.7229 2.00000 269 -0.7021 2.00000 270 -0.6989 2.00000 271 -0.6809 2.00000 272 -0.6446 2.00000 273 -0.6419 2.00000 274 -0.6034 2.00000 275 -0.5860 2.00000 276 -0.5649 2.00000 277 -0.5507 2.00000 278 -0.5006 2.00000 279 -0.3249 2.00000 280 -0.3152 2.00000 281 5.2349 0.00000 282 5.4093 0.00000 283 5.4362 0.00000 284 6.0258 0.00000 285 6.6113 0.00000 286 6.6577 0.00000 287 6.8643 0.00000 288 6.9191 0.00000 289 7.0125 0.00000 290 7.0665 0.00000 291 7.1439 0.00000 292 7.1593 0.00000 293 7.3174 0.00000 294 7.3319 0.00000 295 7.3670 0.00000 296 7.3835 0.00000 297 7.3853 0.00000 298 7.4397 0.00000 299 7.4471 0.00000 300 7.5410 0.00000 301 7.6250 0.00000 302 7.7086 0.00000 303 7.7436 0.00000 304 7.8174 0.00000 305 7.8221 0.00000 306 7.8453 0.00000 307 7.8897 0.00000 308 7.9021 0.00000 309 7.9023 0.00000 310 7.9922 0.00000 311 8.0179 0.00000 312 8.0247 0.00000 313 8.0651 0.00000 314 8.0730 0.00000 315 8.1089 0.00000 316 8.1135 0.00000 317 8.1644 0.00000 318 8.1664 0.00000 319 8.1685 0.00000 320 8.2607 0.00000 321 8.2817 0.00000 322 8.3307 0.00000 323 8.3977 0.00000 324 8.4370 0.00000 325 8.4438 0.00000 326 8.5088 0.00000 327 8.5249 0.00000 328 8.5412 0.00000 329 8.5654 0.00000 330 8.6214 0.00000 331 8.6817 0.00000 332 8.6831 0.00000 333 8.7257 0.00000 334 8.7420 0.00000 335 8.7503 0.00000 336 8.7781 0.00000 337 8.7856 0.00000 338 8.8044 0.00000 339 8.8106 0.00000 340 8.8429 0.00000 341 8.9106 0.00000 342 8.9570 0.00000 343 8.9640 0.00000 344 9.0281 0.00000 345 9.0382 0.00000 346 9.0701 0.00000 347 9.0873 0.00000 348 9.1525 0.00000 349 9.1746 0.00000 350 9.1852 0.00000 351 9.2423 0.00000 352 9.2523 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9475 2.00000 2 -27.9475 2.00000 3 -27.6854 2.00000 4 -27.6853 2.00000 5 -27.5366 2.00000 6 -27.5365 2.00000 7 -27.5310 2.00000 8 -27.5309 2.00000 9 -23.4124 2.00000 10 -23.4027 2.00000 11 -23.3446 2.00000 12 -23.3412 2.00000 13 -23.1504 2.00000 14 -23.1450 2.00000 15 -23.0890 2.00000 16 -23.0844 2.00000 17 -19.8982 2.00000 18 -19.8556 2.00000 19 -19.8400 2.00000 20 -19.7838 2.00000 21 -19.7634 2.00000 22 -19.7590 2.00000 23 -19.7383 2.00000 24 -19.7366 2.00000 25 -19.6684 2.00000 26 -19.6565 2.00000 27 -19.6320 2.00000 28 -19.6312 2.00000 29 -19.5789 2.00000 30 -19.5662 2.00000 31 -19.5390 2.00000 32 -19.5276 2.00000 33 -19.5239 2.00000 34 -19.5109 2.00000 35 -19.4837 2.00000 36 -19.4786 2.00000 37 -19.2490 2.00000 38 -19.2041 2.00000 39 -19.1770 2.00000 40 -19.1759 2.00000 41 -19.1723 2.00000 42 -19.1634 2.00000 43 -19.1600 2.00000 44 -19.1476 2.00000 45 -19.1385 2.00000 46 -19.1349 2.00000 47 -19.0697 2.00000 48 -19.0631 2.00000 49 -19.0551 2.00000 50 -19.0137 2.00000 51 -18.9864 2.00000 52 -18.9581 2.00000 53 -18.9559 2.00000 54 -18.9488 2.00000 55 -18.8999 2.00000 56 -18.8885 2.00000 57 -18.8882 2.00000 58 -18.8865 2.00000 59 -18.8533 2.00000 60 -18.8293 2.00000 61 -18.7952 2.00000 62 -18.7703 2.00000 63 -13.4028 2.00000 64 -13.4022 2.00000 65 -12.8248 2.00000 66 -12.8193 2.00000 67 -12.7696 2.00000 68 -12.7684 2.00000 69 -12.6744 2.00000 70 -12.6697 2.00000 71 -11.4688 2.00000 72 -11.4681 2.00000 73 -11.4523 2.00000 74 -11.4502 2.00000 75 -11.4241 2.00000 76 -11.4235 2.00000 77 -11.2202 2.00000 78 -11.2186 2.00000 79 -11.1929 2.00000 80 -11.1884 2.00000 81 -11.1784 2.00000 82 -11.1775 2.00000 83 -11.1206 2.00000 84 -11.1090 2.00000 85 -11.0913 2.00000 86 -11.0838 2.00000 87 -11.0561 2.00000 88 -11.0529 2.00000 89 -11.0359 2.00000 90 -11.0309 2.00000 91 -11.0303 2.00000 92 -11.0288 2.00000 93 -11.0167 2.00000 94 -11.0144 2.00000 95 -9.3763 2.00000 96 -9.1858 2.00000 97 -9.1780 2.00000 98 -9.1265 2.00000 99 -8.9894 2.00000 100 -8.9279 2.00000 101 -8.9143 2.00000 102 -8.7560 2.00000 103 -7.9161 2.00000 104 -7.8593 2.00000 105 -7.8349 2.00000 106 -7.6988 2.00000 107 -7.6917 2.00000 108 -7.6648 2.00000 109 -7.5952 2.00000 110 -7.5680 2.00000 111 -7.5588 2.00000 112 -7.5082 2.00000 113 -7.4630 2.00000 114 -7.4494 2.00000 115 -7.4484 2.00000 116 -7.4145 2.00000 117 -7.3560 2.00000 118 -7.3497 2.00000 119 -7.3101 2.00000 120 -7.2976 2.00000 121 -7.2598 2.00000 122 -7.1783 2.00000 123 -7.1405 2.00000 124 -7.0970 2.00000 125 -7.0393 2.00000 126 -6.9255 2.00000 127 -6.8763 2.00000 128 -6.8757 2.00000 129 -6.7327 2.00000 130 -6.7167 2.00000 131 -6.7007 2.00000 132 -6.6356 2.00000 133 -6.5686 2.00000 134 -6.5416 2.00000 135 -6.5213 2.00000 136 -6.4659 2.00000 137 -6.3522 2.00000 138 -6.3309 2.00000 139 -6.3059 2.00000 140 -6.2646 2.00000 141 -6.2608 2.00000 142 -6.1455 2.00000 143 -6.1435 2.00000 144 -6.1195 2.00000 145 -5.9579 2.00000 146 -5.9426 2.00000 147 -5.7485 2.00000 148 -5.7167 2.00000 149 -5.3424 2.00000 150 -5.2546 2.00000 151 -5.1615 2.00000 152 -5.1306 2.00000 153 -4.9596 2.00000 154 -4.8975 2.00000 155 -4.8241 2.00000 156 -4.8124 2.00000 157 -4.7934 2.00000 158 -4.6447 2.00000 159 -4.5711 2.00000 160 -4.5335 2.00000 161 -4.4954 2.00000 162 -4.4727 2.00000 163 -4.4238 2.00000 164 -4.3459 2.00000 165 -4.2997 2.00000 166 -4.2638 2.00000 167 -4.2310 2.00000 168 -4.2083 2.00000 169 -3.7915 2.00000 170 -3.7612 2.00000 171 -3.7503 2.00000 172 -3.5979 2.00000 173 -3.5756 2.00000 174 -3.5369 2.00000 175 -3.4402 2.00000 176 -3.4106 2.00000 177 -3.3914 2.00000 178 -3.3385 2.00000 179 -3.3343 2.00000 180 -3.3122 2.00000 181 -3.3101 2.00000 182 -3.2308 2.00000 183 -3.2125 2.00000 184 -3.2095 2.00000 185 -3.1653 2.00000 186 -3.1636 2.00000 187 -3.1516 2.00000 188 -3.1191 2.00000 189 -3.1038 2.00000 190 -3.0735 2.00000 191 -3.0659 2.00000 192 -3.0645 2.00000 193 -2.9956 2.00000 194 -2.9714 2.00000 195 -2.9273 2.00000 196 -2.9080 2.00000 197 -2.8840 2.00000 198 -2.8506 2.00000 199 -2.7968 2.00000 200 -2.7831 2.00000 201 -2.7087 2.00000 202 -2.6332 2.00000 203 -2.6284 2.00000 204 -2.6149 2.00000 205 -2.6110 2.00000 206 -2.6096 2.00000 207 -2.5503 2.00000 208 -2.5228 2.00000 209 -2.4169 2.00000 210 -2.4031 2.00000 211 -2.2841 2.00000 212 -2.2376 2.00000 213 -2.2253 2.00000 214 -2.1864 2.00000 215 -2.1797 2.00000 216 -2.1640 2.00000 217 -2.1315 2.00000 218 -2.0203 2.00000 219 -2.0170 2.00000 220 -1.9539 2.00000 221 -1.9308 2.00000 222 -1.9135 2.00000 223 -1.8546 2.00000 224 -1.7831 2.00000 225 -1.7534 2.00000 226 -1.7485 2.00000 227 -1.7379 2.00000 228 -1.7259 2.00000 229 -1.5592 2.00000 230 -1.5560 2.00000 231 -1.5175 2.00000 232 -1.5124 2.00000 233 -1.4977 2.00000 234 -1.4632 2.00000 235 -1.3955 2.00000 236 -1.3780 2.00000 237 -1.2842 2.00000 238 -1.2748 2.00000 239 -1.2533 2.00000 240 -1.1826 2.00000 241 -1.1639 2.00000 242 -1.1344 2.00000 243 -1.1316 2.00000 244 -1.1232 2.00000 245 -1.1204 2.00000 246 -1.0777 2.00000 247 -1.0540 2.00000 248 -1.0385 2.00000 249 -1.0357 2.00000 250 -1.0227 2.00000 251 -0.9828 2.00000 252 -0.9656 2.00000 253 -0.9358 2.00000 254 -0.9324 2.00000 255 -0.9247 2.00000 256 -0.9037 2.00000 257 -0.9002 2.00000 258 -0.8935 2.00000 259 -0.8844 2.00000 260 -0.8772 2.00000 261 -0.8486 2.00000 262 -0.8467 2.00000 263 -0.8167 2.00000 264 -0.8156 2.00000 265 -0.8075 2.00000 266 -0.7659 2.00000 267 -0.7493 2.00000 268 -0.7362 2.00000 269 -0.7177 2.00000 270 -0.7038 2.00000 271 -0.6867 2.00000 272 -0.6492 2.00000 273 -0.6330 2.00000 274 -0.6236 2.00000 275 -0.5810 2.00000 276 -0.5672 2.00000 277 -0.5576 2.00000 278 -0.5432 2.00000 279 -0.3243 2.00000 280 -0.3017 2.00000 281 5.2776 0.00000 282 5.4516 0.00000 283 6.2419 0.00000 284 6.2596 0.00000 285 6.3508 0.00000 286 6.4613 0.00000 287 6.6713 0.00000 288 6.8189 0.00000 289 6.8197 0.00000 290 6.8726 0.00000 291 7.0179 0.00000 292 7.0869 0.00000 293 7.1114 0.00000 294 7.1658 0.00000 295 7.2851 0.00000 296 7.2860 0.00000 297 7.3160 0.00000 298 7.3763 0.00000 299 7.3783 0.00000 300 7.6142 0.00000 301 7.6193 0.00000 302 7.6294 0.00000 303 7.7504 0.00000 304 7.7583 0.00000 305 7.7718 0.00000 306 7.8405 0.00000 307 7.8865 0.00000 308 7.9565 0.00000 309 7.9812 0.00000 310 8.0390 0.00000 311 8.0552 0.00000 312 8.0630 0.00000 313 8.0949 0.00000 314 8.0977 0.00000 315 8.1152 0.00000 316 8.2126 0.00000 317 8.2426 0.00000 318 8.2605 0.00000 319 8.2769 0.00000 320 8.2982 0.00000 321 8.3579 0.00000 322 8.4213 0.00000 323 8.4430 0.00000 324 8.4630 0.00000 325 8.4822 0.00000 326 8.4914 0.00000 327 8.5425 0.00000 328 8.6028 0.00000 329 8.6131 0.00000 330 8.6162 0.00000 331 8.6410 0.00000 332 8.7716 0.00000 333 8.7779 0.00000 334 8.7947 0.00000 335 8.8158 0.00000 336 8.8253 0.00000 337 8.8596 0.00000 338 8.9024 0.00000 339 8.9045 0.00000 340 8.9164 0.00000 341 8.9261 0.00000 342 8.9547 0.00000 343 8.9904 0.00000 344 8.9986 0.00000 345 9.0843 0.00000 346 9.1216 0.00000 347 9.1223 0.00000 348 9.1348 0.00000 349 9.1354 0.00000 350 9.1396 0.00000 351 9.2567 0.00000 352 9.2572 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9475 2.00000 2 -27.9475 2.00000 3 -27.6853 2.00000 4 -27.6853 2.00000 5 -27.5366 2.00000 6 -27.5366 2.00000 7 -27.5310 2.00000 8 -27.5309 2.00000 9 -23.4117 2.00000 10 -23.4035 2.00000 11 -23.3456 2.00000 12 -23.3404 2.00000 13 -23.1509 2.00000 14 -23.1446 2.00000 15 -23.0885 2.00000 16 -23.0850 2.00000 17 -19.8976 2.00000 18 -19.8567 2.00000 19 -19.8402 2.00000 20 -19.7844 2.00000 21 -19.7599 2.00000 22 -19.7563 2.00000 23 -19.7407 2.00000 24 -19.7407 2.00000 25 -19.6626 2.00000 26 -19.6597 2.00000 27 -19.6359 2.00000 28 -19.6314 2.00000 29 -19.5742 2.00000 30 -19.5693 2.00000 31 -19.5397 2.00000 32 -19.5275 2.00000 33 -19.5213 2.00000 34 -19.5146 2.00000 35 -19.4813 2.00000 36 -19.4797 2.00000 37 -19.2466 2.00000 38 -19.2077 2.00000 39 -19.1789 2.00000 40 -19.1753 2.00000 41 -19.1733 2.00000 42 -19.1632 2.00000 43 -19.1609 2.00000 44 -19.1474 2.00000 45 -19.1382 2.00000 46 -19.1348 2.00000 47 -19.0666 2.00000 48 -19.0601 2.00000 49 -19.0507 2.00000 50 -19.0230 2.00000 51 -18.9858 2.00000 52 -18.9582 2.00000 53 -18.9549 2.00000 54 -18.9492 2.00000 55 -18.9006 2.00000 56 -18.8890 2.00000 57 -18.8880 2.00000 58 -18.8856 2.00000 59 -18.8528 2.00000 60 -18.8298 2.00000 61 -18.7954 2.00000 62 -18.7703 2.00000 63 -13.4027 2.00000 64 -13.4024 2.00000 65 -12.8222 2.00000 66 -12.8221 2.00000 67 -12.7692 2.00000 68 -12.7687 2.00000 69 -12.6720 2.00000 70 -12.6719 2.00000 71 -11.4688 2.00000 72 -11.4684 2.00000 73 -11.4516 2.00000 74 -11.4508 2.00000 75 -11.4239 2.00000 76 -11.4236 2.00000 77 -11.2195 2.00000 78 -11.2194 2.00000 79 -11.1916 2.00000 80 -11.1910 2.00000 81 -11.1780 2.00000 82 -11.1773 2.00000 83 -11.1155 2.00000 84 -11.1153 2.00000 85 -11.0869 2.00000 86 -11.0869 2.00000 87 -11.0544 2.00000 88 -11.0544 2.00000 89 -11.0340 2.00000 90 -11.0338 2.00000 91 -11.0292 2.00000 92 -11.0291 2.00000 93 -11.0156 2.00000 94 -11.0155 2.00000 95 -9.3769 2.00000 96 -9.1851 2.00000 97 -9.1748 2.00000 98 -9.1209 2.00000 99 -8.9927 2.00000 100 -8.9354 2.00000 101 -8.9155 2.00000 102 -8.7529 2.00000 103 -7.9155 2.00000 104 -7.8623 2.00000 105 -7.8320 2.00000 106 -7.7014 2.00000 107 -7.6972 2.00000 108 -7.6311 2.00000 109 -7.6035 2.00000 110 -7.5828 2.00000 111 -7.5678 2.00000 112 -7.5485 2.00000 113 -7.4606 2.00000 114 -7.4365 2.00000 115 -7.4127 2.00000 116 -7.3856 2.00000 117 -7.3759 2.00000 118 -7.3570 2.00000 119 -7.3013 2.00000 120 -7.2960 2.00000 121 -7.2557 2.00000 122 -7.1900 2.00000 123 -7.1448 2.00000 124 -7.0970 2.00000 125 -7.0455 2.00000 126 -6.9201 2.00000 127 -6.8830 2.00000 128 -6.8671 2.00000 129 -6.7400 2.00000 130 -6.7106 2.00000 131 -6.7023 2.00000 132 -6.6551 2.00000 133 -6.5545 2.00000 134 -6.5519 2.00000 135 -6.5162 2.00000 136 -6.4863 2.00000 137 -6.3386 2.00000 138 -6.3124 2.00000 139 -6.2862 2.00000 140 -6.2829 2.00000 141 -6.2569 2.00000 142 -6.1451 2.00000 143 -6.1437 2.00000 144 -6.1327 2.00000 145 -5.9539 2.00000 146 -5.9457 2.00000 147 -5.7390 2.00000 148 -5.7263 2.00000 149 -5.3149 2.00000 150 -5.2672 2.00000 151 -5.1585 2.00000 152 -5.1573 2.00000 153 -4.9268 2.00000 154 -4.9158 2.00000 155 -4.8530 2.00000 156 -4.8102 2.00000 157 -4.7279 2.00000 158 -4.7081 2.00000 159 -4.5346 2.00000 160 -4.5100 2.00000 161 -4.5059 2.00000 162 -4.4840 2.00000 163 -4.4070 2.00000 164 -4.3943 2.00000 165 -4.2982 2.00000 166 -4.2706 2.00000 167 -4.2318 2.00000 168 -4.2059 2.00000 169 -3.8040 2.00000 170 -3.7627 2.00000 171 -3.7343 2.00000 172 -3.5766 2.00000 173 -3.5707 2.00000 174 -3.5592 2.00000 175 -3.4523 2.00000 176 -3.3982 2.00000 177 -3.3731 2.00000 178 -3.3445 2.00000 179 -3.3301 2.00000 180 -3.3287 2.00000 181 -3.3140 2.00000 182 -3.2235 2.00000 183 -3.2151 2.00000 184 -3.2016 2.00000 185 -3.1785 2.00000 186 -3.1682 2.00000 187 -3.1582 2.00000 188 -3.1081 2.00000 189 -3.0948 2.00000 190 -3.0783 2.00000 191 -3.0674 2.00000 192 -3.0383 2.00000 193 -3.0114 2.00000 194 -2.9499 2.00000 195 -2.9159 2.00000 196 -2.9078 2.00000 197 -2.8867 2.00000 198 -2.8308 2.00000 199 -2.7930 2.00000 200 -2.7828 2.00000 201 -2.7071 2.00000 202 -2.7051 2.00000 203 -2.6385 2.00000 204 -2.6223 2.00000 205 -2.5992 2.00000 206 -2.5734 2.00000 207 -2.5549 2.00000 208 -2.5463 2.00000 209 -2.4080 2.00000 210 -2.3773 2.00000 211 -2.2685 2.00000 212 -2.2573 2.00000 213 -2.2019 2.00000 214 -2.1967 2.00000 215 -2.1871 2.00000 216 -2.1536 2.00000 217 -2.1496 2.00000 218 -2.0330 2.00000 219 -2.0208 2.00000 220 -1.9550 2.00000 221 -1.9384 2.00000 222 -1.8934 2.00000 223 -1.8613 2.00000 224 -1.7821 2.00000 225 -1.7585 2.00000 226 -1.7489 2.00000 227 -1.7467 2.00000 228 -1.7379 2.00000 229 -1.5582 2.00000 230 -1.5523 2.00000 231 -1.5240 2.00000 232 -1.5076 2.00000 233 -1.4679 2.00000 234 -1.4663 2.00000 235 -1.3999 2.00000 236 -1.3729 2.00000 237 -1.2958 2.00000 238 -1.2743 2.00000 239 -1.2512 2.00000 240 -1.1850 2.00000 241 -1.1615 2.00000 242 -1.1375 2.00000 243 -1.1351 2.00000 244 -1.1259 2.00000 245 -1.1083 2.00000 246 -1.0874 2.00000 247 -1.0722 2.00000 248 -1.0276 2.00000 249 -1.0140 2.00000 250 -1.0113 2.00000 251 -0.9824 2.00000 252 -0.9816 2.00000 253 -0.9587 2.00000 254 -0.9499 2.00000 255 -0.9422 2.00000 256 -0.9131 2.00000 257 -0.8832 2.00000 258 -0.8711 2.00000 259 -0.8698 2.00000 260 -0.8618 2.00000 261 -0.8337 2.00000 262 -0.8324 2.00000 263 -0.8103 2.00000 264 -0.8059 2.00000 265 -0.7895 2.00000 266 -0.7836 2.00000 267 -0.7715 2.00000 268 -0.7609 2.00000 269 -0.7156 2.00000 270 -0.6979 2.00000 271 -0.6740 2.00000 272 -0.6716 2.00000 273 -0.6299 2.00000 274 -0.6281 2.00000 275 -0.6113 2.00000 276 -0.5691 2.00000 277 -0.5613 2.00000 278 -0.5015 2.00000 279 -0.3238 2.00000 280 -0.3170 2.00000 281 5.4463 0.00000 282 5.6798 0.00000 283 5.8307 0.00000 284 5.9013 0.00000 285 6.4151 0.00000 286 6.5002 0.00000 287 6.6310 0.00000 288 6.7990 0.00000 289 6.8052 0.00000 290 6.9163 0.00000 291 7.0840 0.00000 292 7.1024 0.00000 293 7.2200 0.00000 294 7.2567 0.00000 295 7.3149 0.00000 296 7.3423 0.00000 297 7.3810 0.00000 298 7.4691 0.00000 299 7.5288 0.00000 300 7.5453 0.00000 301 7.5932 0.00000 302 7.6166 0.00000 303 7.6459 0.00000 304 7.7808 0.00000 305 7.8270 0.00000 306 7.8589 0.00000 307 7.9218 0.00000 308 7.9351 0.00000 309 7.9371 0.00000 310 7.9726 0.00000 311 8.0461 0.00000 312 8.0676 0.00000 313 8.0760 0.00000 314 8.1142 0.00000 315 8.1580 0.00000 316 8.1916 0.00000 317 8.2201 0.00000 318 8.2383 0.00000 319 8.2592 0.00000 320 8.2601 0.00000 321 8.3951 0.00000 322 8.3958 0.00000 323 8.4151 0.00000 324 8.4588 0.00000 325 8.4961 0.00000 326 8.4973 0.00000 327 8.5294 0.00000 328 8.5589 0.00000 329 8.5835 0.00000 330 8.5890 0.00000 331 8.6525 0.00000 332 8.6630 0.00000 333 8.6788 0.00000 334 8.7565 0.00000 335 8.7840 0.00000 336 8.8174 0.00000 337 8.8198 0.00000 338 8.8441 0.00000 339 8.8953 0.00000 340 8.9199 0.00000 341 8.9376 0.00000 342 9.0260 0.00000 343 9.0839 0.00000 344 9.0878 0.00000 345 9.1015 0.00000 346 9.1272 0.00000 347 9.1591 0.00000 348 9.1778 0.00000 349 9.1939 0.00000 350 9.2003 0.00000 351 9.2265 0.00000 352 9.2862 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9475 2.00000 2 -27.9475 2.00000 3 -27.6854 2.00000 4 -27.6853 2.00000 5 -27.5366 2.00000 6 -27.5365 2.00000 7 -27.5310 2.00000 8 -27.5309 2.00000 9 -23.4109 2.00000 10 -23.4043 2.00000 11 -23.3464 2.00000 12 -23.3395 2.00000 13 -23.1514 2.00000 14 -23.1441 2.00000 15 -23.0880 2.00000 16 -23.0855 2.00000 17 -19.8976 2.00000 18 -19.8565 2.00000 19 -19.8411 2.00000 20 -19.7790 2.00000 21 -19.7585 2.00000 22 -19.7554 2.00000 23 -19.7493 2.00000 24 -19.7407 2.00000 25 -19.6619 2.00000 26 -19.6605 2.00000 27 -19.6328 2.00000 28 -19.6315 2.00000 29 -19.5768 2.00000 30 -19.5684 2.00000 31 -19.5407 2.00000 32 -19.5220 2.00000 33 -19.5209 2.00000 34 -19.5206 2.00000 35 -19.4820 2.00000 36 -19.4779 2.00000 37 -19.2441 2.00000 38 -19.2097 2.00000 39 -19.1808 2.00000 40 -19.1806 2.00000 41 -19.1714 2.00000 42 -19.1624 2.00000 43 -19.1612 2.00000 44 -19.1468 2.00000 45 -19.1383 2.00000 46 -19.1347 2.00000 47 -19.0637 2.00000 48 -19.0555 2.00000 49 -19.0489 2.00000 50 -19.0259 2.00000 51 -18.9886 2.00000 52 -18.9584 2.00000 53 -18.9547 2.00000 54 -18.9499 2.00000 55 -18.9014 2.00000 56 -18.8900 2.00000 57 -18.8867 2.00000 58 -18.8849 2.00000 59 -18.8520 2.00000 60 -18.8302 2.00000 61 -18.7956 2.00000 62 -18.7702 2.00000 63 -13.4031 2.00000 64 -13.4020 2.00000 65 -12.8245 2.00000 66 -12.8198 2.00000 67 -12.7703 2.00000 68 -12.7674 2.00000 69 -12.6743 2.00000 70 -12.6695 2.00000 71 -11.4687 2.00000 72 -11.4686 2.00000 73 -11.4530 2.00000 74 -11.4494 2.00000 75 -11.4239 2.00000 76 -11.4237 2.00000 77 -11.2202 2.00000 78 -11.2186 2.00000 79 -11.1924 2.00000 80 -11.1894 2.00000 81 -11.1785 2.00000 82 -11.1780 2.00000 83 -11.1210 2.00000 84 -11.1084 2.00000 85 -11.0908 2.00000 86 -11.0848 2.00000 87 -11.0566 2.00000 88 -11.0523 2.00000 89 -11.0361 2.00000 90 -11.0306 2.00000 91 -11.0300 2.00000 92 -11.0294 2.00000 93 -11.0168 2.00000 94 -11.0143 2.00000 95 -9.3773 2.00000 96 -9.1823 2.00000 97 -9.1724 2.00000 98 -9.1139 2.00000 99 -9.0029 2.00000 100 -8.9341 2.00000 101 -8.9216 2.00000 102 -8.7491 2.00000 103 -7.9167 2.00000 104 -7.8632 2.00000 105 -7.8301 2.00000 106 -7.7110 2.00000 107 -7.6830 2.00000 108 -7.6225 2.00000 109 -7.6164 2.00000 110 -7.6102 2.00000 111 -7.5671 2.00000 112 -7.5067 2.00000 113 -7.4592 2.00000 114 -7.4562 2.00000 115 -7.4252 2.00000 116 -7.4024 2.00000 117 -7.3466 2.00000 118 -7.3236 2.00000 119 -7.3082 2.00000 120 -7.2934 2.00000 121 -7.2633 2.00000 122 -7.2116 2.00000 123 -7.1420 2.00000 124 -7.1093 2.00000 125 -7.0357 2.00000 126 -6.9137 2.00000 127 -6.8671 2.00000 128 -6.8618 2.00000 129 -6.7473 2.00000 130 -6.7414 2.00000 131 -6.6954 2.00000 132 -6.6142 2.00000 133 -6.6002 2.00000 134 -6.5889 2.00000 135 -6.5046 2.00000 136 -6.4660 2.00000 137 -6.3105 2.00000 138 -6.3022 2.00000 139 -6.2926 2.00000 140 -6.2894 2.00000 141 -6.2569 2.00000 142 -6.1677 2.00000 143 -6.1444 2.00000 144 -6.1177 2.00000 145 -5.9675 2.00000 146 -5.9294 2.00000 147 -5.7376 2.00000 148 -5.7329 2.00000 149 -5.3204 2.00000 150 -5.2108 2.00000 151 -5.2032 2.00000 152 -5.1548 2.00000 153 -4.9341 2.00000 154 -4.9150 2.00000 155 -4.8648 2.00000 156 -4.7955 2.00000 157 -4.7791 2.00000 158 -4.6421 2.00000 159 -4.5476 2.00000 160 -4.4974 2.00000 161 -4.4961 2.00000 162 -4.4942 2.00000 163 -4.4388 2.00000 164 -4.3920 2.00000 165 -4.2934 2.00000 166 -4.2778 2.00000 167 -4.2264 2.00000 168 -4.2147 2.00000 169 -3.7964 2.00000 170 -3.7615 2.00000 171 -3.7502 2.00000 172 -3.5906 2.00000 173 -3.5701 2.00000 174 -3.5255 2.00000 175 -3.4410 2.00000 176 -3.3758 2.00000 177 -3.3639 2.00000 178 -3.3636 2.00000 179 -3.3491 2.00000 180 -3.3196 2.00000 181 -3.2934 2.00000 182 -3.2619 2.00000 183 -3.2334 2.00000 184 -3.1833 2.00000 185 -3.1623 2.00000 186 -3.1600 2.00000 187 -3.1492 2.00000 188 -3.1289 2.00000 189 -3.0853 2.00000 190 -3.0708 2.00000 191 -3.0556 2.00000 192 -3.0456 2.00000 193 -2.9963 2.00000 194 -2.9641 2.00000 195 -2.9339 2.00000 196 -2.9336 2.00000 197 -2.8923 2.00000 198 -2.8113 2.00000 199 -2.8060 2.00000 200 -2.7689 2.00000 201 -2.7026 2.00000 202 -2.6880 2.00000 203 -2.6355 2.00000 204 -2.6280 2.00000 205 -2.6001 2.00000 206 -2.5562 2.00000 207 -2.5525 2.00000 208 -2.5420 2.00000 209 -2.4468 2.00000 210 -2.3648 2.00000 211 -2.2739 2.00000 212 -2.2363 2.00000 213 -2.2182 2.00000 214 -2.1896 2.00000 215 -2.1762 2.00000 216 -2.1630 2.00000 217 -2.1521 2.00000 218 -2.0405 2.00000 219 -2.0165 2.00000 220 -1.9616 2.00000 221 -1.9357 2.00000 222 -1.9027 2.00000 223 -1.8634 2.00000 224 -1.7786 2.00000 225 -1.7743 2.00000 226 -1.7551 2.00000 227 -1.7495 2.00000 228 -1.7362 2.00000 229 -1.5516 2.00000 230 -1.5508 2.00000 231 -1.5281 2.00000 232 -1.5045 2.00000 233 -1.4641 2.00000 234 -1.4532 2.00000 235 -1.3897 2.00000 236 -1.3715 2.00000 237 -1.2852 2.00000 238 -1.2743 2.00000 239 -1.2429 2.00000 240 -1.2213 2.00000 241 -1.1740 2.00000 242 -1.1697 2.00000 243 -1.1392 2.00000 244 -1.1334 2.00000 245 -1.1108 2.00000 246 -1.1099 2.00000 247 -1.0312 2.00000 248 -1.0268 2.00000 249 -1.0215 2.00000 250 -1.0064 2.00000 251 -0.9892 2.00000 252 -0.9504 2.00000 253 -0.9379 2.00000 254 -0.9180 2.00000 255 -0.9177 2.00000 256 -0.9018 2.00000 257 -0.9017 2.00000 258 -0.8945 2.00000 259 -0.8849 2.00000 260 -0.8566 2.00000 261 -0.8525 2.00000 262 -0.8305 2.00000 263 -0.8147 2.00000 264 -0.7966 2.00000 265 -0.7942 2.00000 266 -0.7926 2.00000 267 -0.7613 2.00000 268 -0.7362 2.00000 269 -0.7228 2.00000 270 -0.7095 2.00000 271 -0.6772 2.00000 272 -0.6417 2.00000 273 -0.6414 2.00000 274 -0.6379 2.00000 275 -0.6230 2.00000 276 -0.5982 2.00000 277 -0.5509 2.00000 278 -0.4943 2.00000 279 -0.3205 2.00000 280 -0.3134 2.00000 281 5.5400 0.00000 282 5.6995 0.00000 283 5.9633 0.00000 284 6.0298 0.00000 285 6.0830 0.00000 286 6.2121 0.00000 287 6.4463 0.00000 288 6.7019 0.00000 289 6.9951 0.00000 290 7.0193 0.00000 291 7.1929 0.00000 292 7.1971 0.00000 293 7.2285 0.00000 294 7.3481 0.00000 295 7.3537 0.00000 296 7.3817 0.00000 297 7.3966 0.00000 298 7.4106 0.00000 299 7.4561 0.00000 300 7.5889 0.00000 301 7.6058 0.00000 302 7.6819 0.00000 303 7.7728 0.00000 304 7.7853 0.00000 305 7.8036 0.00000 306 7.8523 0.00000 307 7.8619 0.00000 308 7.8992 0.00000 309 7.9583 0.00000 310 8.0131 0.00000 311 8.0133 0.00000 312 8.0964 0.00000 313 8.1200 0.00000 314 8.1399 0.00000 315 8.1506 0.00000 316 8.1644 0.00000 317 8.1986 0.00000 318 8.2563 0.00000 319 8.2745 0.00000 320 8.2843 0.00000 321 8.3312 0.00000 322 8.3644 0.00000 323 8.3855 0.00000 324 8.4109 0.00000 325 8.4412 0.00000 326 8.4633 0.00000 327 8.4771 0.00000 328 8.5454 0.00000 329 8.5823 0.00000 330 8.5850 0.00000 331 8.6147 0.00000 332 8.6412 0.00000 333 8.7166 0.00000 334 8.7682 0.00000 335 8.7872 0.00000 336 8.8036 0.00000 337 8.8368 0.00000 338 8.8529 0.00000 339 8.8837 0.00000 340 8.9050 0.00000 341 8.9430 0.00000 342 8.9603 0.00000 343 8.9752 0.00000 344 9.0842 0.00000 345 9.0976 0.00000 346 9.1594 0.00000 347 9.1844 0.00000 348 9.2419 0.00000 349 9.2601 0.00000 350 9.2981 0.00000 351 9.3003 0.00000 352 9.3060 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.161 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.161 -2.167 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.715 0.000 -0.000 -16.470 0.000 -0.000 -0.001 -0.001 0.000 -16.718 0.002 0.000 -16.473 0.002 -0.001 -0.002 -0.000 0.002 -16.718 -0.000 0.002 -16.472 0.000 0.000 -16.470 0.000 -0.000 -16.221 0.000 -0.000 -0.001 -0.001 0.000 -16.473 0.002 0.000 -16.223 0.002 -0.001 -0.002 -0.000 0.002 -16.472 -0.000 0.002 -16.223 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.015 -0.029 0.000 0.016 0.030 0.000 0.000 0.001 -0.001 0.001 -0.006 0.226 0.000 0.085 0.027 0.000 -0.074 -0.011 0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 3.454 0.000 0.000 -1.421 0.000 0.000 0.037 0.009 0.000 0.000 0.000 -0.015 0.085 0.000 3.277 0.028 0.000 -1.283 -0.013 0.000 0.000 0.033 -0.014 -0.006 -0.029 0.027 0.000 0.028 3.282 0.000 -0.013 -1.280 0.000 0.000 -0.021 -0.010 -0.007 0.000 0.000 -1.421 0.000 0.000 1.400 0.000 0.000 -0.029 -0.008 0.000 0.000 0.000 0.016 -0.074 0.000 -1.283 -0.013 0.000 1.297 -0.001 0.000 0.000 -0.027 0.015 0.005 0.030 -0.011 0.000 -0.013 -1.280 0.000 -0.001 1.288 0.000 0.000 0.016 0.009 0.009 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.001 0.000 0.033 -0.021 0.000 -0.027 0.016 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.000 0.000 -0.014 -0.010 0.000 0.015 0.009 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.006 -0.007 0.000 0.005 0.009 0.000 0.000 -0.002 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3003987 Edisp (eV): -12.77062 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.57567 1163.57567 1163.57567 Ewald -5521.40774 -8375.20714 -7233.88886 0.00000 -0.00000 380.82410 Hartree 5754.34748 3852.19504 4359.20796 -0.00001 0.00002 250.56397 E(xc) -2509.85852 -2514.27978 -2510.72979 0.00014 0.00003 1.25439 Local -8531.39122 -3981.49893 -5413.75907 0.00181 -0.00002 -607.73919 n-local -688.49322 -697.47575 -687.86555 -0.01476 -0.00054 -2.03658 augment 157.55850 170.56367 155.65745 -0.00127 -0.00023 -0.56759 Kinetic 10189.84860 10397.04814 10181.84497 0.06364 0.00159 -22.83621 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.94110 -15.07711 -13.72407 -0.00000 0.00000 0.38821 ------------------------------------------------------------------------------------- Total 0.23844 -0.15618 0.31872 0.00000 0.00000 -0.14891 in kB 0.25743 -0.16862 0.34410 0.00000 0.00000 -0.16077 external pressure = 0.14 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1483.99 direct lattice vectors reciprocal lattice vectors 19.774401995 0.000000000 -0.088421833 0.050590993 -0.062739324 0.004598874 9.887200998 7.969483352 -0.044210916 0.000000000 0.125478648 0.000000000 -0.856351026 0.000000000 9.420491343 0.000474853 0.000000000 0.106194741 length of vectors 19.774599685 12.699266241 9.459333709 0.080726830 0.125478648 0.106195803 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.129E+03 0.135E-04 0.469E+02 0.129E+03 0.597E-12 -.474E+02 0.687E+00 0.000E+00 0.455E+00 -.303E-02 -.441E-06 -.300E-03 0.129E+03 -.135E-04 -.469E+02 -.129E+03 -.142E-11 0.474E+02 -.687E+00 0.000E+00 -.455E+00 0.303E-02 0.441E-06 0.300E-03 -.134E+03 0.930E-06 0.604E+02 0.133E+03 0.196E-10 -.603E+02 0.420E+00 0.847E-21 -.659E-01 0.145E-02 0.337E-06 0.192E-02 0.134E+03 -.930E-06 -.604E+02 -.133E+03 -.201E-10 0.603E+02 -.420E+00 -.847E-21 0.659E-01 -.145E-02 -.337E-06 -.192E-02 -.389E+02 -.762E+02 -.655E+02 0.384E+02 0.755E+02 0.661E+02 0.425E+00 0.593E+00 -.407E+00 -.261E-02 0.182E-02 -.219E-02 0.389E+02 -.762E+02 0.655E+02 -.384E+02 0.755E+02 -.661E+02 -.425E+00 0.593E+00 0.407E+00 0.261E-02 0.182E-02 0.219E-02 0.389E+02 0.762E+02 0.655E+02 -.384E+02 -.755E+02 -.661E+02 -.425E+00 -.593E+00 0.407E+00 0.261E-02 -.182E-02 0.219E-02 -.389E+02 0.762E+02 -.655E+02 0.384E+02 -.755E+02 0.661E+02 0.425E+00 -.593E+00 -.407E+00 -.261E-02 -.182E-02 -.219E-02 -.632E-12 -.257E-13 -.224E-11 -.776E-13 0.103E-13 -.492E-13 0.126E-28 0.000E+00 -.101E-27 0.113E-11 -.344E-12 -.200E-13 0.124E-13 0.861E-13 0.261E-13 -.266E-13 -.786E-13 -.320E-13 0.000E+00 0.000E+00 0.126E-28 0.603E-12 0.411E-12 0.599E-12 -.569E-13 -.325E-13 -.158E-13 -.132E-12 -.349E-13 -.346E-12 0.126E-28 0.000E+00 0.000E+00 -.134E-11 0.159E-12 -.497E-12 -.576E-12 -.328E-12 0.189E-11 0.644E-13 0.244E-12 -.110E-12 -.300E-28 0.000E+00 0.000E+00 -.108E-11 0.446E-12 0.919E-12 -.101E+01 0.931E+00 0.120E+01 0.949E+00 -.833E+00 -.145E+01 0.398E-01 -.689E-01 0.281E+00 0.976E-04 0.448E-03 0.654E-03 0.101E+01 0.931E+00 -.120E+01 -.949E+00 -.833E+00 0.145E+01 -.398E-01 -.689E-01 -.281E+00 -.975E-04 0.448E-03 -.654E-03 0.101E+01 -.931E+00 -.120E+01 -.949E+00 0.833E+00 0.145E+01 -.398E-01 0.689E-01 -.281E+00 -.976E-04 -.448E-03 -.654E-03 -.101E+01 -.931E+00 0.120E+01 0.949E+00 0.833E+00 -.145E+01 0.398E-01 0.689E-01 0.281E+00 0.975E-04 -.448E-03 0.654E-03 -.531E+02 0.229E+01 -.353E+01 0.520E+02 -.391E+01 0.409E+01 0.111E+01 0.163E+01 -.562E+00 -.112E-02 -.808E-04 -.398E-03 0.531E+02 0.229E+01 0.353E+01 -.520E+02 -.391E+01 -.409E+01 -.111E+01 0.163E+01 0.562E+00 0.112E-02 -.806E-04 0.398E-03 0.531E+02 -.229E+01 0.353E+01 -.520E+02 0.391E+01 -.409E+01 -.111E+01 -.163E+01 0.562E+00 0.112E-02 0.808E-04 0.398E-03 -.531E+02 -.229E+01 -.353E+01 0.520E+02 0.391E+01 0.409E+01 0.111E+01 -.163E+01 -.562E+00 -.112E-02 0.806E-04 -.398E-03 0.518E+02 0.431E+01 0.103E+02 -.544E+02 -.281E+01 -.104E+02 0.261E+01 -.149E+01 0.166E+00 0.924E-04 0.829E-03 -.125E-02 -.518E+02 0.430E+01 -.103E+02 0.544E+02 -.281E+01 0.104E+02 -.261E+01 -.149E+01 -.166E+00 -.920E-04 0.830E-03 0.125E-02 -.518E+02 -.431E+01 -.103E+02 0.544E+02 0.281E+01 0.104E+02 -.261E+01 0.149E+01 -.166E+00 -.924E-04 -.829E-03 0.125E-02 0.518E+02 -.430E+01 0.103E+02 -.544E+02 0.281E+01 -.104E+02 0.261E+01 0.149E+01 0.166E+00 0.920E-04 -.830E-03 -.125E-02 0.113E+02 -.576E-05 -.484E+02 -.116E+02 0.109E-10 0.487E+02 0.311E+00 0.000E+00 -.273E+00 0.283E-04 0.371E-06 0.269E-02 -.113E+02 0.576E-05 0.484E+02 0.116E+02 -.120E-10 -.487E+02 -.311E+00 0.000E+00 0.273E+00 -.283E-04 -.371E-06 -.269E-02 0.329E+02 -.875E-05 0.671E+02 -.334E+02 -.199E-11 -.676E+02 0.607E+00 0.000E+00 0.565E+00 0.203E-02 0.174E-06 0.270E-02 -.329E+02 0.875E-05 -.671E+02 0.334E+02 0.159E-11 0.676E+02 -.607E+00 0.000E+00 -.565E+00 -.203E-02 -.174E-06 -.270E-02 0.146E+02 -.770E+02 0.299E+02 -.149E+02 0.771E+02 -.302E+02 0.348E+00 -.576E-01 0.302E+00 -.229E-02 -.576E-03 -.711E-03 -.146E+02 -.770E+02 -.299E+02 0.149E+02 0.771E+02 0.302E+02 -.348E+00 -.576E-01 -.302E+00 0.229E-02 -.575E-03 0.711E-03 -.146E+02 0.770E+02 -.299E+02 0.149E+02 -.771E+02 0.302E+02 -.348E+00 0.576E-01 -.302E+00 0.229E-02 0.576E-03 0.711E-03 0.146E+02 0.770E+02 0.299E+02 -.149E+02 -.771E+02 -.302E+02 0.348E+00 0.576E-01 0.302E+00 -.229E-02 0.575E-03 -.711E-03 0.222E+02 -.218E+03 0.969E+02 -.324E+02 0.253E+03 -.116E+03 0.102E+02 -.358E+02 0.192E+02 -.106E-02 0.243E-05 -.207E-03 -.222E+02 -.218E+03 -.969E+02 0.324E+02 0.253E+03 0.116E+03 -.102E+02 -.358E+02 -.192E+02 0.106E-02 0.208E-05 0.207E-03 -.222E+02 0.218E+03 -.969E+02 0.324E+02 -.253E+03 0.116E+03 -.102E+02 0.358E+02 -.192E+02 0.106E-02 -.243E-05 0.207E-03 0.222E+02 0.218E+03 0.969E+02 -.324E+02 -.253E+03 -.116E+03 0.102E+02 0.358E+02 0.192E+02 -.106E-02 -.208E-05 -.207E-03 0.944E+01 0.228E+03 0.110E+03 -.177E+02 -.264E+03 -.131E+03 0.825E+01 0.366E+02 0.218E+02 -.165E-02 -.925E-03 0.124E-02 -.944E+01 0.228E+03 -.110E+03 0.177E+02 -.264E+03 0.131E+03 -.825E+01 0.366E+02 -.218E+02 0.165E-02 -.925E-03 -.124E-02 -.944E+01 -.228E+03 -.110E+03 0.177E+02 0.264E+03 0.131E+03 -.825E+01 -.366E+02 -.218E+02 0.165E-02 0.925E-03 -.124E-02 0.944E+01 -.228E+03 0.110E+03 -.177E+02 0.264E+03 -.131E+03 0.825E+01 -.366E+02 0.218E+02 -.165E-02 0.925E-03 0.124E-02 0.374E+02 0.599E+01 -.231E+03 -.519E+02 -.655E+01 0.272E+03 0.145E+02 0.506E+00 -.413E+02 -.678E-03 0.109E-02 -.312E-03 -.374E+02 0.599E+01 0.231E+03 0.519E+02 -.655E+01 -.272E+03 -.145E+02 0.506E+00 0.413E+02 0.678E-03 0.109E-02 0.312E-03 -.374E+02 -.599E+01 0.231E+03 0.519E+02 0.655E+01 -.272E+03 -.145E+02 -.506E+00 0.413E+02 0.678E-03 -.109E-02 0.312E-03 0.374E+02 -.599E+01 -.231E+03 -.519E+02 0.655E+01 0.272E+03 0.145E+02 -.506E+00 -.413E+02 -.678E-03 -.109E-02 -.312E-03 -.114E+02 -.199E+03 0.108E+03 0.281E+01 0.233E+03 -.127E+03 0.863E+01 -.339E+02 0.183E+02 -.236E-02 0.222E-02 0.117E-04 0.114E+02 -.199E+03 -.108E+03 -.281E+01 0.233E+03 0.127E+03 -.863E+01 -.339E+02 -.183E+02 0.236E-02 0.222E-02 -.116E-04 0.114E+02 0.199E+03 -.108E+03 -.281E+01 -.233E+03 0.127E+03 -.863E+01 0.339E+02 -.183E+02 0.236E-02 -.222E-02 -.117E-04 -.114E+02 0.199E+03 0.108E+03 0.281E+01 -.233E+03 -.127E+03 0.863E+01 0.339E+02 0.183E+02 -.236E-02 -.222E-02 0.116E-04 0.128E+02 0.196E+03 0.106E+03 -.237E+02 -.228E+03 -.123E+03 0.110E+02 0.319E+02 0.170E+02 -.257E-03 -.638E-03 0.631E-03 -.128E+02 0.196E+03 -.106E+03 0.237E+02 -.228E+03 0.123E+03 -.110E+02 0.319E+02 -.170E+02 0.258E-03 -.638E-03 -.631E-03 -.128E+02 -.196E+03 -.106E+03 0.237E+02 0.228E+03 0.123E+03 -.110E+02 -.319E+02 -.170E+02 0.257E-03 0.638E-03 -.631E-03 0.128E+02 -.196E+03 0.106E+03 -.237E+02 0.228E+03 -.123E+03 0.110E+02 -.319E+02 0.170E+02 -.258E-03 0.638E-03 0.631E-03 0.249E+02 0.753E+00 -.222E+03 -.374E+02 -.251E+00 0.262E+03 0.125E+02 -.487E+00 -.395E+02 -.640E-03 0.890E-03 0.274E-02 -.249E+02 0.753E+00 0.222E+03 0.374E+02 -.251E+00 -.262E+03 -.125E+02 -.487E+00 0.395E+02 0.641E-03 0.890E-03 -.274E-02 -.249E+02 -.753E+00 0.222E+03 0.374E+02 0.251E+00 -.262E+03 -.125E+02 0.487E+00 0.395E+02 0.640E-03 -.890E-03 -.274E-02 0.249E+02 -.753E+00 -.222E+03 -.374E+02 0.251E+00 0.262E+03 0.125E+02 0.487E+00 -.395E+02 -.641E-03 -.890E-03 0.274E-02 -.246E+03 -.475E+02 -.137E+02 0.286E+03 0.538E+02 0.180E+02 -.402E+02 -.628E+01 -.437E+01 -.140E-02 -.108E-03 -.181E-02 0.246E+03 -.475E+02 0.137E+02 -.286E+03 0.538E+02 -.180E+02 0.402E+02 -.628E+01 0.437E+01 0.140E-02 -.108E-03 0.181E-02 0.246E+03 0.475E+02 0.137E+02 -.286E+03 -.538E+02 -.180E+02 0.402E+02 0.628E+01 0.437E+01 0.140E-02 0.108E-03 0.181E-02 -.246E+03 0.475E+02 -.137E+02 0.286E+03 -.538E+02 0.180E+02 -.402E+02 0.628E+01 -.437E+01 -.140E-02 0.108E-03 -.181E-02 -.277E+03 0.205E+02 0.361E+00 0.324E+03 -.222E+02 -.503E-01 -.474E+02 0.166E+01 -.314E+00 0.309E-02 0.525E-03 0.176E-02 0.277E+03 0.205E+02 -.361E+00 -.324E+03 -.222E+02 0.503E-01 0.474E+02 0.166E+01 0.314E+00 -.309E-02 0.524E-03 -.176E-02 0.277E+03 -.205E+02 -.361E+00 -.324E+03 0.222E+02 0.503E-01 0.474E+02 -.166E+01 0.314E+00 -.309E-02 -.525E-03 -.176E-02 -.277E+03 -.205E+02 0.361E+00 0.324E+03 0.222E+02 -.503E-01 -.474E+02 -.166E+01 -.314E+00 0.309E-02 -.524E-03 0.176E-02 -.860E+01 -.126E-06 -.115E+03 -.619E+01 0.291E-11 0.830E+02 0.148E+02 0.000E+00 0.323E+02 -.479E-02 -.693E-07 0.827E-02 0.860E+01 0.126E-06 0.115E+03 0.619E+01 -.342E-11 -.830E+02 -.148E+02 0.000E+00 -.323E+02 0.479E-02 0.693E-07 -.827E-02 -.611E-01 0.694E-05 -.101E+03 -.437E+01 0.622E-11 0.677E+02 0.445E+01 -.271E-19 0.330E+02 0.461E-03 -.103E-06 -.276E-02 0.611E-01 -.694E-05 0.101E+03 0.437E+01 -.575E-11 -.677E+02 -.445E+01 0.271E-19 -.330E+02 -.461E-03 0.103E-06 0.276E-02 0.224E+02 0.521E+02 -.191E+01 -.274E+02 -.195E+02 -.679E+01 0.500E+01 -.326E+02 0.873E+01 -.246E-02 0.104E-02 -.750E-03 -.224E+02 0.521E+02 0.191E+01 0.274E+02 -.195E+02 0.679E+01 -.500E+01 -.326E+02 -.873E+01 0.246E-02 0.104E-02 0.750E-03 -.224E+02 -.521E+02 0.191E+01 0.274E+02 0.195E+02 0.679E+01 -.500E+01 0.326E+02 -.873E+01 0.246E-02 -.104E-02 0.750E-03 0.224E+02 -.521E+02 -.191E+01 -.274E+02 0.195E+02 -.679E+01 0.500E+01 0.326E+02 0.873E+01 -.246E-02 -.104E-02 -.750E-03 0.202E+02 -.109E+03 0.132E+03 -.575E+02 0.103E+03 -.147E+03 0.373E+02 0.604E+01 0.148E+02 -.160E-02 -.226E-03 0.100E-02 -.202E+02 -.109E+03 -.132E+03 0.575E+02 0.103E+03 0.147E+03 -.373E+02 0.604E+01 -.148E+02 0.160E-02 -.226E-03 -.100E-02 -.202E+02 0.109E+03 -.132E+03 0.575E+02 -.103E+03 0.147E+03 -.373E+02 -.604E+01 -.148E+02 0.160E-02 0.226E-03 -.100E-02 0.202E+02 0.109E+03 0.132E+03 -.575E+02 -.103E+03 -.147E+03 0.373E+02 -.604E+01 0.148E+02 -.160E-02 0.226E-03 0.100E-02 0.239E+02 0.105E+03 0.100E+03 -.602E+02 -.918E+02 -.101E+03 0.363E+02 -.130E+02 0.983E+00 0.256E-02 0.209E-02 -.353E-02 -.239E+02 0.105E+03 -.100E+03 0.602E+02 -.918E+02 0.101E+03 -.363E+02 -.130E+02 -.983E+00 -.256E-02 0.209E-02 0.353E-02 -.239E+02 -.105E+03 -.100E+03 0.602E+02 0.918E+02 0.101E+03 -.363E+02 0.130E+02 -.983E+00 -.256E-02 -.209E-02 0.353E-02 0.239E+02 -.105E+03 0.100E+03 -.602E+02 0.918E+02 -.101E+03 0.363E+02 0.130E+02 0.983E+00 0.256E-02 -.209E-02 -.353E-02 -.212E+02 0.327E+02 -.261E+02 0.436E+02 -.112E+02 0.386E+02 -.223E+02 -.215E+02 -.125E+02 0.164E-02 -.116E-02 0.281E-02 0.212E+02 0.327E+02 0.261E+02 -.436E+02 -.112E+02 -.386E+02 0.223E+02 -.215E+02 0.125E+02 -.164E-02 -.116E-02 -.281E-02 0.212E+02 -.327E+02 0.261E+02 -.436E+02 0.112E+02 -.386E+02 0.223E+02 0.215E+02 0.125E+02 -.164E-02 0.116E-02 -.281E-02 -.212E+02 -.327E+02 -.261E+02 0.436E+02 0.112E+02 0.386E+02 -.223E+02 0.215E+02 -.125E+02 0.164E-02 0.116E-02 0.281E-02 0.302E+02 0.490E-05 -.526E+02 -.583E+02 0.329E-11 0.298E+02 0.281E+02 0.000E+00 0.228E+02 -.111E-02 -.221E-06 -.126E-02 -.302E+02 -.490E-05 0.526E+02 0.583E+02 -.362E-11 -.298E+02 -.281E+02 0.000E+00 -.228E+02 0.111E-02 0.221E-06 0.126E-02 -.732E+02 -.569E-06 -.343E+02 0.810E+02 0.713E-12 0.356E+02 -.786E+01 0.000E+00 -.133E+01 0.142E-03 -.372E-07 0.557E-03 0.732E+02 0.569E-06 0.343E+02 -.810E+02 -.861E-12 -.356E+02 0.786E+01 0.000E+00 0.133E+01 -.142E-03 0.372E-07 -.557E-03 0.298E+02 -.322E-07 -.926E+02 -.336E+02 0.348E-12 0.100E+03 0.378E+01 0.000E+00 -.756E+01 -.422E-04 0.230E-07 0.114E-03 -.298E+02 0.322E-07 0.926E+02 0.336E+02 -.425E-12 -.100E+03 -.378E+01 0.000E+00 0.756E+01 0.422E-04 -.230E-07 -.114E-03 -.537E+02 -.286E-05 -.363E+02 0.604E+02 0.118E-11 0.392E+02 -.676E+01 0.000E+00 -.280E+01 -.330E-03 -.287E-07 -.379E-03 0.537E+02 0.286E-05 0.363E+02 -.604E+02 -.115E-11 -.392E+02 0.676E+01 0.000E+00 0.280E+01 0.330E-03 0.287E-07 0.379E-03 0.475E+02 0.116E-05 -.879E+02 -.526E+02 0.651E-12 0.947E+02 0.512E+01 0.000E+00 -.670E+01 0.150E-03 -.103E-07 -.348E-03 -.475E+02 -.116E-05 0.879E+02 0.526E+02 -.456E-12 -.947E+02 -.512E+01 0.000E+00 0.670E+01 -.150E-03 0.103E-07 0.348E-03 -.349E+02 0.296E+02 -.481E+02 0.393E+02 -.317E+02 0.533E+02 -.434E+01 0.213E+01 -.515E+01 -.106E-03 0.174E-03 -.332E-03 0.349E+02 0.296E+02 0.481E+02 -.393E+02 -.317E+02 -.533E+02 0.434E+01 0.213E+01 0.515E+01 0.106E-03 0.173E-03 0.332E-03 0.349E+02 -.296E+02 0.481E+02 -.393E+02 0.317E+02 -.533E+02 0.434E+01 -.213E+01 0.515E+01 0.106E-03 -.174E-03 0.332E-03 -.349E+02 -.296E+02 -.481E+02 0.393E+02 0.317E+02 0.533E+02 -.434E+01 -.213E+01 -.515E+01 -.106E-03 -.173E-03 -.332E-03 0.404E+02 0.642E+02 0.221E+02 -.445E+02 -.702E+02 -.243E+02 0.418E+01 0.597E+01 0.218E+01 -.856E-04 0.291E-03 -.169E-03 -.404E+02 0.642E+02 -.221E+02 0.445E+02 -.702E+02 0.243E+02 -.418E+01 0.597E+01 -.218E+01 0.857E-04 0.291E-03 0.169E-03 -.404E+02 -.642E+02 -.221E+02 0.445E+02 0.702E+02 0.243E+02 -.418E+01 -.597E+01 -.218E+01 0.856E-04 -.291E-03 0.169E-03 0.404E+02 -.642E+02 0.221E+02 -.445E+02 0.702E+02 -.243E+02 0.418E+01 -.597E+01 0.218E+01 -.857E-04 -.291E-03 -.169E-03 -.613E+02 -.162E+02 0.486E+02 0.681E+02 0.154E+02 -.528E+02 -.678E+01 0.802E+00 0.418E+01 -.309E-03 0.790E-04 0.902E-04 0.613E+02 -.162E+02 -.486E+02 -.681E+02 0.154E+02 0.528E+02 0.678E+01 0.802E+00 -.418E+01 0.309E-03 0.790E-04 -.902E-04 0.613E+02 0.162E+02 -.486E+02 -.681E+02 -.154E+02 0.528E+02 0.678E+01 -.802E+00 -.418E+01 0.309E-03 -.790E-04 -.902E-04 -.613E+02 0.162E+02 0.486E+02 0.681E+02 -.154E+02 -.528E+02 -.678E+01 -.802E+00 0.418E+01 -.309E-03 -.790E-04 0.902E-04 -.264E+02 -.480E+02 -.245E+02 0.284E+02 0.517E+02 0.312E+02 -.201E+01 -.378E+01 -.667E+01 -.310E-03 0.358E-04 0.191E-03 0.264E+02 -.480E+02 0.245E+02 -.284E+02 0.517E+02 -.312E+02 0.201E+01 -.378E+01 0.667E+01 0.310E-03 0.358E-04 -.191E-03 0.264E+02 0.480E+02 0.245E+02 -.284E+02 -.517E+02 -.312E+02 0.201E+01 0.378E+01 0.667E+01 0.310E-03 -.358E-04 -.191E-03 -.264E+02 0.480E+02 -.245E+02 0.284E+02 -.517E+02 0.312E+02 -.201E+01 0.378E+01 -.667E+01 -.310E-03 -.358E-04 0.191E-03 -.485E+02 0.270E+02 0.658E+02 0.537E+02 -.273E+02 -.724E+02 -.519E+01 0.327E+00 0.657E+01 0.142E-04 0.262E-03 -.259E-03 0.485E+02 0.270E+02 -.658E+02 -.537E+02 -.273E+02 0.724E+02 0.519E+01 0.327E+00 -.657E+01 -.141E-04 0.262E-03 0.259E-03 0.485E+02 -.270E+02 -.658E+02 -.537E+02 0.273E+02 0.724E+02 0.519E+01 -.327E+00 -.657E+01 -.142E-04 -.262E-03 0.259E-03 -.485E+02 -.270E+02 0.658E+02 0.537E+02 0.273E+02 -.724E+02 -.519E+01 -.327E+00 0.657E+01 0.141E-04 -.262E-03 -.259E-03 -.330E+02 0.523E+02 -.234E+02 0.360E+02 -.565E+02 0.295E+02 -.301E+01 0.420E+01 -.612E+01 0.542E-04 0.169E-04 -.233E-03 0.330E+02 0.523E+02 0.234E+02 -.360E+02 -.565E+02 -.295E+02 0.301E+01 0.420E+01 0.612E+01 -.542E-04 0.169E-04 0.233E-03 0.330E+02 -.523E+02 0.234E+02 -.360E+02 0.565E+02 -.295E+02 0.301E+01 -.420E+01 0.612E+01 -.542E-04 -.169E-04 0.233E-03 -.330E+02 -.523E+02 -.234E+02 0.360E+02 0.565E+02 0.295E+02 -.301E+01 -.420E+01 -.612E+01 0.542E-04 -.169E-04 -.233E-03 -.389E+00 0.809E+02 -.288E+01 0.848E+00 -.887E+02 0.230E+01 -.470E+00 0.772E+01 0.579E+00 0.129E-03 0.102E-03 0.255E-03 0.389E+00 0.809E+02 0.288E+01 -.848E+00 -.887E+02 -.230E+01 0.470E+00 0.772E+01 -.579E+00 -.129E-03 0.102E-03 -.255E-03 0.389E+00 -.809E+02 0.288E+01 -.848E+00 0.887E+02 -.230E+01 0.470E+00 -.772E+01 -.579E+00 -.129E-03 -.102E-03 -.255E-03 -.389E+00 -.809E+02 -.288E+01 0.848E+00 0.887E+02 0.230E+01 -.470E+00 -.772E+01 0.579E+00 0.129E-03 -.102E-03 0.255E-03 0.448E+02 -.134E+02 0.218E+02 -.516E+02 0.154E+02 -.255E+02 0.674E+01 -.200E+01 0.376E+01 -.197E-03 0.848E-04 0.255E-03 -.448E+02 -.134E+02 -.218E+02 0.516E+02 0.154E+02 0.255E+02 -.674E+01 -.200E+01 -.376E+01 0.197E-03 0.848E-04 -.255E-03 -.448E+02 0.134E+02 -.218E+02 0.516E+02 -.154E+02 0.255E+02 -.674E+01 0.200E+01 -.376E+01 0.197E-03 -.848E-04 -.255E-03 0.448E+02 0.134E+02 0.218E+02 -.516E+02 -.154E+02 -.255E+02 0.674E+01 0.200E+01 0.376E+01 -.197E-03 -.848E-04 0.255E-03 -.599E+02 -.543E-06 0.146E+02 0.670E+02 -.831E-12 -.170E+02 -.707E+01 0.000E+00 0.238E+01 -.312E-03 -.373E-07 -.236E-03 0.599E+02 0.543E-06 -.146E+02 -.670E+02 0.775E-12 0.170E+02 0.707E+01 0.000E+00 -.238E+01 0.312E-03 0.373E-07 0.236E-03 0.123E+02 0.408E-06 -.795E+02 -.127E+02 0.348E-12 0.876E+02 0.405E+00 0.212E-21 -.810E+01 -.257E-03 -.294E-07 -.136E-03 -.123E+02 -.408E-06 0.795E+02 0.127E+02 -.467E-12 -.876E+02 -.405E+00 -.212E-21 0.810E+01 0.257E-03 0.294E-07 0.136E-03 ----------------------------------------------------------------------------------------------- -.169E-09 -.116E-09 -.267E-09 0.119E-12 -.136E-13 -.426E-12 0.622E-14 0.266E-13 -.213E-13 0.110E-10 -.119E-10 0.175E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41648 0.00000 3.92446 0.004805 0.000000 0.012457 5.50157 0.00000 5.40761 -0.004805 0.000000 -0.012457 2.95649 0.00000 8.68251 0.017740 0.000000 -0.009525 15.96157 0.00000 0.64956 -0.017740 0.000000 0.009525 22.90368 4.95836 7.81972 0.002277 -0.021044 0.018221 15.78877 4.95836 1.42393 -0.002277 -0.021044 -0.018221 5.90157 3.01113 1.46814 -0.002277 0.021044 -0.018221 13.01648 3.01113 7.86393 0.002277 0.021044 0.018221 9.45903 0.00000 4.66603 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51542 3.98474 4.68814 -0.000000 0.000000 -0.000000 14.40263 3.98474 4.64393 -0.000000 0.000000 -0.000000 19.59605 4.00733 2.23167 -0.020833 0.014326 0.039903 19.09640 4.00733 7.01198 0.020833 0.014326 -0.039903 9.20920 3.96215 7.05619 0.020833 -0.014326 -0.039903 9.70885 3.96215 2.27588 -0.020833 -0.014326 0.039903 21.23575 5.26457 4.75546 0.043760 0.003853 0.015375 17.45670 5.26457 4.48819 -0.043760 0.003853 -0.015375 7.56950 2.70491 4.53240 -0.043760 -0.003853 -0.015375 11.34855 2.70491 4.79967 0.043760 -0.003853 0.015375 16.98949 2.73591 9.24204 0.027592 -0.001912 0.018614 21.70296 2.73591 0.00161 -0.027592 -0.001912 -0.018614 11.81576 5.23357 0.04582 -0.027592 0.001912 -0.018614 7.10229 5.23357 9.28625 0.027592 0.001912 0.018614 3.94805 0.00000 2.49591 -0.040765 0.000000 -0.013223 14.97000 0.00000 6.83616 0.040765 0.000000 0.013223 2.19814 0.00000 5.56984 0.020768 0.000000 0.044865 16.71991 0.00000 3.76223 -0.020768 0.000000 -0.044865 23.31844 6.17936 1.21677 0.003169 -0.000043 -0.005551 15.37401 6.17936 8.02688 -0.003169 -0.000043 0.005551 5.48681 1.79012 8.07109 -0.003169 0.000043 0.005551 13.43124 1.79012 1.26098 0.003169 0.000043 -0.005551 20.37383 3.87153 8.58508 -0.010038 -0.023822 -0.018964 18.31862 3.87153 0.65857 0.010038 -0.023822 0.018964 8.43142 4.09796 0.70278 0.010038 0.023822 0.018964 10.48663 4.09796 8.62929 -0.010038 0.023822 -0.018964 20.83655 4.13745 3.88339 -0.007040 -0.008257 0.038380 17.85590 4.13745 5.36025 0.007040 -0.008257 -0.038380 7.96870 3.83204 5.40446 0.007040 0.008257 -0.038380 10.94935 3.83204 3.92761 -0.007040 0.008257 0.038380 20.64635 5.11265 6.09935 -0.024130 -0.029009 -0.022982 18.04610 5.11265 3.14430 0.024130 -0.029009 0.022982 8.15890 2.85683 3.18851 0.024130 0.029009 0.022982 10.75915 2.85683 6.14356 -0.024130 0.029009 -0.022982 20.79745 6.55863 4.13110 0.007847 0.037648 0.039374 17.89501 6.55863 5.11255 -0.007847 0.037648 -0.039374 8.00781 1.41085 5.15676 -0.007847 -0.037648 -0.039374 10.91025 1.41085 4.17531 0.007847 -0.037648 0.039374 20.31934 1.44944 8.82814 0.001480 -0.006561 -0.024040 18.37312 1.44944 0.41550 -0.001480 -0.006561 0.024040 8.48592 6.52004 0.45971 -0.001480 0.006561 0.024040 10.43213 6.52004 8.87235 0.001480 0.006561 -0.024040 21.17589 2.91336 1.38476 0.007974 0.005620 0.006945 17.51656 2.91336 7.85889 -0.007974 0.005620 -0.006945 7.62936 5.05612 7.90310 -0.007974 -0.005620 -0.006945 11.28869 5.05612 1.42897 0.007974 -0.005620 0.006945 22.72170 5.33408 4.87479 0.026557 0.019657 -0.014774 15.97075 5.33408 4.36885 -0.026557 0.019657 0.014774 6.08355 2.63541 4.41306 -0.026557 -0.019657 0.014774 12.83450 2.63541 4.91901 0.026557 -0.019657 -0.014774 3.39686 2.67990 0.08977 0.021189 -0.015882 0.031706 15.52119 2.67990 9.24230 -0.021189 -0.015882 -0.031706 25.40839 5.28958 9.19809 -0.021189 0.015882 -0.031706 13.28406 5.28958 0.04556 0.021189 0.015882 0.031706 0.78345 0.00000 1.92553 -0.015015 0.000000 0.067338 18.13460 0.00000 7.40654 0.015015 0.000000 -0.067338 9.98327 0.00000 6.61766 0.016999 0.000000 -0.018601 8.93478 0.00000 2.71441 -0.016999 0.000000 0.018601 3.57070 2.71762 6.02281 -0.009821 0.000347 0.010006 15.34735 2.71762 3.30926 0.009821 0.000347 -0.010006 25.23456 5.25186 3.26505 0.009821 -0.000347 -0.010006 13.45790 5.25186 5.97860 -0.009821 -0.000347 0.010006 20.31714 5.80682 1.47911 -0.028263 -0.003558 0.016203 18.37531 5.80682 7.76454 0.028263 -0.003558 -0.016203 8.48811 2.16267 7.80875 0.028263 0.003558 -0.016203 10.42994 2.16267 1.52332 -0.028263 0.003558 0.016203 19.77671 2.21841 6.19250 -0.032321 0.015975 0.007782 18.91574 2.21841 3.05115 0.032321 0.015975 -0.007782 9.02854 5.75107 3.09536 0.032321 -0.015975 -0.007782 9.88951 5.75107 6.23671 -0.032321 -0.015975 0.007782 3.62554 3.00529 3.13135 0.002974 -0.007322 0.009064 15.29251 3.00529 6.20071 -0.002974 -0.007322 -0.009064 25.17971 4.96419 6.15650 -0.002974 0.007322 -0.009064 13.51274 4.96419 3.08714 0.002974 0.007322 0.009064 12.20161 0.00000 7.94081 0.040626 0.000000 0.023173 6.71644 0.00000 1.39126 -0.040626 0.000000 -0.023173 1.75167 0.00000 2.10317 -0.021444 0.000000 -0.042774 17.16638 0.00000 7.22890 0.021444 0.000000 0.042774 0.35873 0.00000 2.80018 -0.043950 0.000000 -0.004132 18.55932 0.00000 6.53189 0.043950 0.000000 0.004132 10.90044 0.00000 7.01467 -0.016704 0.000000 0.064408 8.01761 0.00000 2.31740 0.016704 0.000000 -0.064408 9.39631 0.00000 7.39157 -0.005417 0.000000 -0.008815 9.52174 0.00000 1.94050 0.005417 0.000000 0.008815 4.18320 2.39073 6.74967 0.018977 0.023473 0.042953 14.73485 2.39073 2.58240 -0.018977 0.023473 -0.042953 24.62206 5.57875 2.53819 -0.018977 -0.023473 -0.042953 14.07040 5.57875 6.70546 0.018977 -0.023473 0.042953 3.03844 1.92563 5.74834 0.041444 0.000487 0.017315 15.87961 1.92563 3.58373 -0.041444 0.000487 -0.017315 25.76681 6.04386 3.53952 -0.041444 -0.000487 -0.017315 12.92564 6.04386 5.70413 0.041444 -0.000487 0.017315 21.16337 5.71139 0.98352 -0.003437 -0.001407 0.004631 17.52908 5.71139 8.26013 0.003437 -0.001407 -0.004631 7.64188 2.25809 8.30434 0.003437 0.001407 -0.004631 11.27617 2.25809 1.02773 -0.003437 0.001407 0.004631 20.58786 6.27424 2.30528 -0.012759 -0.056581 0.067662 18.10459 6.27424 6.93836 0.012759 -0.056581 -0.067662 8.21739 1.69524 6.98257 0.012759 0.056581 -0.067662 10.70066 1.69524 2.34949 -0.012759 0.056581 0.067662 20.39954 2.17505 5.44328 -0.011864 0.035237 -0.000013 18.29291 2.17505 3.80036 0.011864 0.035237 0.000013 8.40571 5.79443 3.84458 0.011864 -0.035237 0.000013 10.51234 5.79443 5.48749 -0.011864 -0.035237 -0.000013 20.17019 1.69952 6.93218 -0.010500 -0.017693 -0.019536 18.52226 1.69952 2.31147 0.010500 -0.017693 0.019536 8.63506 6.26996 2.35568 0.010500 0.017693 0.019536 10.28299 6.26996 6.97639 -0.010500 0.017693 -0.019536 3.67757 2.02103 3.05219 0.015988 -0.022316 0.001805 15.24048 2.02103 6.27988 -0.015988 -0.022316 -0.001805 25.12768 5.94845 6.23567 -0.015988 0.022316 -0.001805 13.56477 5.94845 3.00798 0.015988 0.022316 0.001805 22.56300 3.24010 2.57550 -0.032103 -0.018616 0.004354 16.12945 3.24010 6.66815 0.032103 -0.018616 -0.004354 6.24225 4.72938 6.71236 0.032103 0.018616 -0.004354 12.67580 4.72938 2.61971 -0.032103 0.018616 0.004354 13.15133 0.00000 7.65117 0.029842 0.000000 -0.002650 5.76672 0.00000 1.68090 -0.029842 0.000000 0.002650 12.17693 0.00000 8.92230 0.018534 0.000000 -0.008137 6.74112 0.00000 0.40977 -0.018534 0.000000 0.008137 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1188734052 eV energy without entropy= -689.1188734052 energy(sigma->0) = -689.11887341 d Force = 0.2551791E-02[ 0.214E-02, 0.297E-02] d Energy = 0.2502672E-02 0.491E-04 d Force = 0.4070117E+00[ 0.407E+00, 0.407E+00] d Ewald = 0.3217567E+00 0.853E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002503 1 .order -0.002504 -0.002930 -0.002078 (g-gl).g = 0.136E-01 g.g = 0.156E-01 gl.gl = 0.433E-01 g(Force) = 0.156E-01 g(Stress)= 0.553E-04 ortho = 0.762E-03 gamma = 0.31410 trial = 0.18450 opt step = 0.63424 (harmonic = 0.63424) maximal distance =0.00743031 next E = -689.121407 (d E = -0.00504) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2201112E-02 (-0.2188925E+00) number of electron 559.9999921 magnetization augmentation part 35.1134042 magnetization free energy = -0.676346047767E+03 energy without entropy= -0.676346047767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4282154E-02 (-0.4982944E-02) number of electron 559.9999921 magnetization augmentation part 35.1139948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9347 0.9347 free energy = -0.676350329921E+03 energy without entropy= -0.676350329921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2806945E-03 (-0.1002718E-03) number of electron 559.9999921 magnetization augmentation part 35.1126829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4979 1.0208 1.9749 free energy = -0.676350049226E+03 energy without entropy= -0.676350049226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5558652E-04 (-0.6489212E-04) number of electron 559.9999921 magnetization augmentation part 35.1122007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3868 2.2580 0.9512 0.9512 free energy = -0.676349993640E+03 energy without entropy= -0.676349993640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4718109E-05 (-0.1103501E-04) number of electron 559.9999921 magnetization augmentation part 35.1125350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3349 2.3893 1.0589 1.0589 0.8327 free energy = -0.676349998358E+03 energy without entropy= -0.676349998358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.5127949E-06 (-0.2479877E-05) number of electron 559.9999921 magnetization augmentation part 35.1125350 magnetization free energy = -0.676349997845E+03 energy without entropy= -0.676349997845E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2195 2 -35.2195 3 -34.9380 4 -34.9380 5 -34.7998 6 -34.7998 7 -34.7998 8 -34.7998 9 -38.8163 10 -39.0110 11 -38.8152 12 -38.8152 13 -38.8293 14 -38.8293 15 -38.8293 16 -38.8293 17 -94.9619 18 -94.9619 19 -94.9619 20 -94.9619 21 -94.7151 22 -94.7151 23 -94.7151 24 -94.7151 25 -93.7274 26 -93.7274 27 -93.1953 28 -93.1953 29 -93.0390 30 -93.0390 31 -93.0390 32 -93.0390 33 -74.3079 34 -74.3079 35 -74.3079 36 -74.3079 37 -74.4876 38 -74.4876 39 -74.4876 40 -74.4876 41 -74.4464 42 -74.4464 43 -74.4464 44 -74.4464 45 -74.6231 46 -74.6231 47 -74.6231 48 -74.6231 49 -74.4605 50 -74.4605 51 -74.4605 52 -74.4605 53 -74.3723 54 -74.3723 55 -74.3723 56 -74.3723 57 -74.5470 58 -74.5470 59 -74.5470 60 -74.5470 61 -74.0410 62 -74.0410 63 -74.0410 64 -74.0410 65 -74.9979 66 -74.9979 67 -74.6345 68 -74.6345 69 -74.9126 70 -74.9126 71 -74.9126 72 -74.9126 73 -74.7634 74 -74.7634 75 -74.7634 76 -74.7634 77 -75.1254 78 -75.1254 79 -75.1254 80 -75.1254 81 -74.9655 82 -74.9654 83 -74.9655 84 -74.9654 85 -74.9012 86 -74.9012 87 -38.5304 88 -38.5304 89 -38.9062 90 -38.9062 91 -37.7902 92 -37.7902 93 -38.7491 94 -38.7491 95 -38.0641 96 -38.0641 97 -38.0641 98 -38.0641 99 -38.3901 100 -38.3901 101 -38.3901 102 -38.3901 103 -38.2235 104 -38.2235 105 -38.2235 106 -38.2235 107 -38.3626 108 -38.3626 109 -38.3626 110 -38.3626 111 -38.8487 112 -38.8487 113 -38.8487 114 -38.8487 115 -38.6083 116 -38.6083 117 -38.6083 118 -38.6083 119 -38.4701 120 -38.4701 121 -38.4701 122 -38.4701 123 -38.2715 124 -38.2715 125 -38.2715 126 -38.2715 127 -38.3889 128 -38.3889 129 -38.5665 130 -38.5665 E-fermi : -0.0077 XC(G=0): -8.6860 alpha+bet : -7.9389 Fermi energy: -0.0077295256 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9452 2.00000 2 -27.9452 2.00000 3 -27.6785 2.00000 4 -27.6784 2.00000 5 -27.5367 2.00000 6 -27.5366 2.00000 7 -27.5311 2.00000 8 -27.5310 2.00000 9 -23.4125 2.00000 10 -23.4028 2.00000 11 -23.3446 2.00000 12 -23.3412 2.00000 13 -23.1442 2.00000 14 -23.1387 2.00000 15 -23.0828 2.00000 16 -23.0782 2.00000 17 -19.8990 2.00000 18 -19.8591 2.00000 19 -19.8476 2.00000 20 -19.8052 2.00000 21 -19.7772 2.00000 22 -19.7522 2.00000 23 -19.7429 2.00000 24 -19.7416 2.00000 25 -19.6676 2.00000 26 -19.6548 2.00000 27 -19.6547 2.00000 28 -19.6437 2.00000 29 -19.5600 2.00000 30 -19.5547 2.00000 31 -19.5532 2.00000 32 -19.5516 2.00000 33 -19.5294 2.00000 34 -19.5257 2.00000 35 -19.4870 2.00000 36 -19.4792 2.00000 37 -19.2600 2.00000 38 -19.2105 2.00000 39 -19.1810 2.00000 40 -19.1806 2.00000 41 -19.1757 2.00000 42 -19.1647 2.00000 43 -19.1606 2.00000 44 -19.1486 2.00000 45 -19.1482 2.00000 46 -19.1368 2.00000 47 -19.0746 2.00000 48 -19.0586 2.00000 49 -19.0573 2.00000 50 -19.0075 2.00000 51 -18.9875 2.00000 52 -18.9513 2.00000 53 -18.9492 2.00000 54 -18.9425 2.00000 55 -18.9076 2.00000 56 -18.8934 2.00000 57 -18.8933 2.00000 58 -18.8883 2.00000 59 -18.8401 2.00000 60 -18.8165 2.00000 61 -18.7807 2.00000 62 -18.7559 2.00000 63 -13.3972 2.00000 64 -13.3955 2.00000 65 -12.8218 2.00000 66 -12.8153 2.00000 67 -12.7750 2.00000 68 -12.7712 2.00000 69 -12.6733 2.00000 70 -12.6706 2.00000 71 -11.4650 2.00000 72 -11.4649 2.00000 73 -11.4500 2.00000 74 -11.4477 2.00000 75 -11.4171 2.00000 76 -11.4171 2.00000 77 -11.2147 2.00000 78 -11.2128 2.00000 79 -11.1862 2.00000 80 -11.1817 2.00000 81 -11.1720 2.00000 82 -11.1716 2.00000 83 -11.1185 2.00000 84 -11.1079 2.00000 85 -11.0913 2.00000 86 -11.0839 2.00000 87 -11.0559 2.00000 88 -11.0536 2.00000 89 -11.0369 2.00000 90 -11.0308 2.00000 91 -11.0305 2.00000 92 -11.0273 2.00000 93 -11.0166 2.00000 94 -11.0155 2.00000 95 -9.4330 2.00000 96 -9.2621 2.00000 97 -9.2357 2.00000 98 -9.0843 2.00000 99 -9.0594 2.00000 100 -8.8417 2.00000 101 -8.8353 2.00000 102 -8.6815 2.00000 103 -7.9714 2.00000 104 -7.8051 2.00000 105 -7.7969 2.00000 106 -7.7077 2.00000 107 -7.6719 2.00000 108 -7.6657 2.00000 109 -7.6255 2.00000 110 -7.5970 2.00000 111 -7.5808 2.00000 112 -7.4969 2.00000 113 -7.4910 2.00000 114 -7.4680 2.00000 115 -7.4223 2.00000 116 -7.4171 2.00000 117 -7.3946 2.00000 118 -7.3555 2.00000 119 -7.3180 2.00000 120 -7.3055 2.00000 121 -7.2739 2.00000 122 -7.2198 2.00000 123 -7.1627 2.00000 124 -7.0485 2.00000 125 -7.0057 2.00000 126 -6.9693 2.00000 127 -6.9551 2.00000 128 -6.8632 2.00000 129 -6.7597 2.00000 130 -6.7385 2.00000 131 -6.6423 2.00000 132 -6.6345 2.00000 133 -6.6200 2.00000 134 -6.5695 2.00000 135 -6.5539 2.00000 136 -6.4682 2.00000 137 -6.3659 2.00000 138 -6.3631 2.00000 139 -6.3291 2.00000 140 -6.2219 2.00000 141 -6.2215 2.00000 142 -6.1985 2.00000 143 -6.0763 2.00000 144 -6.0689 2.00000 145 -5.9555 2.00000 146 -5.9522 2.00000 147 -5.7568 2.00000 148 -5.7187 2.00000 149 -5.3336 2.00000 150 -5.2818 2.00000 151 -5.1760 2.00000 152 -5.1580 2.00000 153 -4.9238 2.00000 154 -4.8693 2.00000 155 -4.8611 2.00000 156 -4.8164 2.00000 157 -4.7746 2.00000 158 -4.6481 2.00000 159 -4.5483 2.00000 160 -4.5415 2.00000 161 -4.5242 2.00000 162 -4.4337 2.00000 163 -4.4206 2.00000 164 -4.3506 2.00000 165 -4.3275 2.00000 166 -4.2882 2.00000 167 -4.1342 2.00000 168 -4.1182 2.00000 169 -3.7756 2.00000 170 -3.7478 2.00000 171 -3.7306 2.00000 172 -3.6474 2.00000 173 -3.6152 2.00000 174 -3.5862 2.00000 175 -3.5206 2.00000 176 -3.4960 2.00000 177 -3.4478 2.00000 178 -3.4328 2.00000 179 -3.3902 2.00000 180 -3.3383 2.00000 181 -3.2649 2.00000 182 -3.2563 2.00000 183 -3.2508 2.00000 184 -3.2284 2.00000 185 -3.1805 2.00000 186 -3.1679 2.00000 187 -3.1389 2.00000 188 -3.1177 2.00000 189 -3.1102 2.00000 190 -3.0866 2.00000 191 -3.0289 2.00000 192 -2.9901 2.00000 193 -2.9613 2.00000 194 -2.9384 2.00000 195 -2.9050 2.00000 196 -2.8460 2.00000 197 -2.8390 2.00000 198 -2.8208 2.00000 199 -2.8177 2.00000 200 -2.7532 2.00000 201 -2.7346 2.00000 202 -2.6481 2.00000 203 -2.5936 2.00000 204 -2.5830 2.00000 205 -2.5576 2.00000 206 -2.5467 2.00000 207 -2.5232 2.00000 208 -2.4867 2.00000 209 -2.4150 2.00000 210 -2.3957 2.00000 211 -2.3101 2.00000 212 -2.2693 2.00000 213 -2.2381 2.00000 214 -2.2161 2.00000 215 -2.1712 2.00000 216 -2.1425 2.00000 217 -2.1213 2.00000 218 -2.1109 2.00000 219 -2.0181 2.00000 220 -1.9890 2.00000 221 -1.9811 2.00000 222 -1.9549 2.00000 223 -1.8849 2.00000 224 -1.7733 2.00000 225 -1.7561 2.00000 226 -1.7542 2.00000 227 -1.7219 2.00000 228 -1.6991 2.00000 229 -1.5833 2.00000 230 -1.5766 2.00000 231 -1.5207 2.00000 232 -1.5179 2.00000 233 -1.4839 2.00000 234 -1.4774 2.00000 235 -1.3709 2.00000 236 -1.3582 2.00000 237 -1.2765 2.00000 238 -1.2693 2.00000 239 -1.2440 2.00000 240 -1.1877 2.00000 241 -1.1785 2.00000 242 -1.1500 2.00000 243 -1.1424 2.00000 244 -1.1370 2.00000 245 -1.1134 2.00000 246 -1.0706 2.00000 247 -1.0620 2.00000 248 -1.0316 2.00000 249 -1.0313 2.00000 250 -1.0245 2.00000 251 -1.0140 2.00000 252 -0.9721 2.00000 253 -0.9403 2.00000 254 -0.9326 2.00000 255 -0.9326 2.00000 256 -0.9061 2.00000 257 -0.8859 2.00000 258 -0.8785 2.00000 259 -0.8741 2.00000 260 -0.8712 2.00000 261 -0.8355 2.00000 262 -0.8190 2.00000 263 -0.8178 2.00000 264 -0.7915 2.00000 265 -0.7893 2.00000 266 -0.7665 2.00000 267 -0.7431 2.00000 268 -0.7209 2.00000 269 -0.7111 2.00000 270 -0.6999 2.00000 271 -0.6383 2.00000 272 -0.6343 2.00000 273 -0.6278 2.00000 274 -0.6140 2.00000 275 -0.5644 2.00000 276 -0.5634 2.00000 277 -0.5476 2.00000 278 -0.5401 2.00000 279 -0.3205 2.00000 280 -0.3105 2.00000 281 4.6767 0.00000 282 5.8027 0.00000 283 6.0198 0.00000 284 6.3502 0.00000 285 6.4533 0.00000 286 6.6203 0.00000 287 6.6713 0.00000 288 6.7137 0.00000 289 6.8594 0.00000 290 6.9460 0.00000 291 7.0615 0.00000 292 7.1144 0.00000 293 7.1442 0.00000 294 7.2344 0.00000 295 7.2939 0.00000 296 7.3457 0.00000 297 7.3700 0.00000 298 7.4858 0.00000 299 7.5562 0.00000 300 7.6608 0.00000 301 7.6800 0.00000 302 7.6995 0.00000 303 7.7483 0.00000 304 7.7681 0.00000 305 7.8079 0.00000 306 7.8618 0.00000 307 7.8658 0.00000 308 7.8987 0.00000 309 7.9377 0.00000 310 8.0216 0.00000 311 8.0492 0.00000 312 8.0768 0.00000 313 8.1081 0.00000 314 8.1181 0.00000 315 8.1591 0.00000 316 8.1629 0.00000 317 8.1965 0.00000 318 8.2086 0.00000 319 8.2255 0.00000 320 8.2568 0.00000 321 8.2729 0.00000 322 8.3091 0.00000 323 8.3538 0.00000 324 8.4410 0.00000 325 8.4496 0.00000 326 8.4655 0.00000 327 8.5197 0.00000 328 8.5389 0.00000 329 8.5675 0.00000 330 8.6565 0.00000 331 8.6593 0.00000 332 8.6901 0.00000 333 8.7178 0.00000 334 8.7266 0.00000 335 8.7426 0.00000 336 8.7812 0.00000 337 8.8146 0.00000 338 8.8192 0.00000 339 8.9221 0.00000 340 8.9387 0.00000 341 8.9518 0.00000 342 9.0034 0.00000 343 9.0066 0.00000 344 9.0084 0.00000 345 9.0366 0.00000 346 9.0543 0.00000 347 9.1396 0.00000 348 9.1582 0.00000 349 9.1838 0.00000 350 9.2045 0.00000 351 9.2481 0.00000 352 9.3151 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9452 2.00000 2 -27.9452 2.00000 3 -27.6785 2.00000 4 -27.6784 2.00000 5 -27.5367 2.00000 6 -27.5367 2.00000 7 -27.5311 2.00000 8 -27.5311 2.00000 9 -23.4118 2.00000 10 -23.4037 2.00000 11 -23.3454 2.00000 12 -23.3404 2.00000 13 -23.1446 2.00000 14 -23.1383 2.00000 15 -23.0822 2.00000 16 -23.0788 2.00000 17 -19.8988 2.00000 18 -19.8579 2.00000 19 -19.8480 2.00000 20 -19.8081 2.00000 21 -19.7740 2.00000 22 -19.7500 2.00000 23 -19.7453 2.00000 24 -19.7423 2.00000 25 -19.6684 2.00000 26 -19.6561 2.00000 27 -19.6542 2.00000 28 -19.6436 2.00000 29 -19.5614 2.00000 30 -19.5553 2.00000 31 -19.5509 2.00000 32 -19.5509 2.00000 33 -19.5282 2.00000 34 -19.5273 2.00000 35 -19.4831 2.00000 36 -19.4827 2.00000 37 -19.2577 2.00000 38 -19.2141 2.00000 39 -19.1844 2.00000 40 -19.1800 2.00000 41 -19.1762 2.00000 42 -19.1641 2.00000 43 -19.1599 2.00000 44 -19.1504 2.00000 45 -19.1458 2.00000 46 -19.1370 2.00000 47 -19.0712 2.00000 48 -19.0634 2.00000 49 -19.0480 2.00000 50 -19.0139 2.00000 51 -18.9856 2.00000 52 -18.9532 2.00000 53 -18.9486 2.00000 54 -18.9427 2.00000 55 -18.9082 2.00000 56 -18.8927 2.00000 57 -18.8920 2.00000 58 -18.8889 2.00000 59 -18.8397 2.00000 60 -18.8167 2.00000 61 -18.7809 2.00000 62 -18.7558 2.00000 63 -13.3964 2.00000 64 -13.3963 2.00000 65 -12.8190 2.00000 66 -12.8184 2.00000 67 -12.7733 2.00000 68 -12.7727 2.00000 69 -12.6720 2.00000 70 -12.6716 2.00000 71 -11.4652 2.00000 72 -11.4648 2.00000 73 -11.4493 2.00000 74 -11.4484 2.00000 75 -11.4172 2.00000 76 -11.4170 2.00000 77 -11.2138 2.00000 78 -11.2137 2.00000 79 -11.1850 2.00000 80 -11.1845 2.00000 81 -11.1716 2.00000 82 -11.1710 2.00000 83 -11.1139 2.00000 84 -11.1137 2.00000 85 -11.0869 2.00000 86 -11.0868 2.00000 87 -11.0547 2.00000 88 -11.0547 2.00000 89 -11.0348 2.00000 90 -11.0345 2.00000 91 -11.0284 2.00000 92 -11.0282 2.00000 93 -11.0161 2.00000 94 -11.0160 2.00000 95 -9.4191 2.00000 96 -9.3000 2.00000 97 -9.2171 2.00000 98 -9.1032 2.00000 99 -9.0091 2.00000 100 -8.9008 2.00000 101 -8.7905 2.00000 102 -8.6956 2.00000 103 -7.9590 2.00000 104 -7.8411 2.00000 105 -7.7966 2.00000 106 -7.6777 2.00000 107 -7.6766 2.00000 108 -7.6543 2.00000 109 -7.6234 2.00000 110 -7.6167 2.00000 111 -7.5534 2.00000 112 -7.5514 2.00000 113 -7.4475 2.00000 114 -7.4432 2.00000 115 -7.4275 2.00000 116 -7.4201 2.00000 117 -7.3860 2.00000 118 -7.3741 2.00000 119 -7.3156 2.00000 120 -7.3147 2.00000 121 -7.2607 2.00000 122 -7.2314 2.00000 123 -7.1264 2.00000 124 -7.0631 2.00000 125 -7.0121 2.00000 126 -6.9965 2.00000 127 -6.9588 2.00000 128 -6.9209 2.00000 129 -6.7273 2.00000 130 -6.6973 2.00000 131 -6.6825 2.00000 132 -6.6382 2.00000 133 -6.5798 2.00000 134 -6.5788 2.00000 135 -6.5199 2.00000 136 -6.4679 2.00000 137 -6.4098 2.00000 138 -6.3763 2.00000 139 -6.2978 2.00000 140 -6.2409 2.00000 141 -6.2091 2.00000 142 -6.2041 2.00000 143 -6.0720 2.00000 144 -6.0705 2.00000 145 -5.9598 2.00000 146 -5.9456 2.00000 147 -5.7480 2.00000 148 -5.7281 2.00000 149 -5.3181 2.00000 150 -5.2923 2.00000 151 -5.1974 2.00000 152 -5.1525 2.00000 153 -4.9071 2.00000 154 -4.8882 2.00000 155 -4.8498 2.00000 156 -4.7905 2.00000 157 -4.7437 2.00000 158 -4.7061 2.00000 159 -4.5498 2.00000 160 -4.5391 2.00000 161 -4.4746 2.00000 162 -4.4547 2.00000 163 -4.4012 2.00000 164 -4.3875 2.00000 165 -4.3156 2.00000 166 -4.3100 2.00000 167 -4.1445 2.00000 168 -4.1140 2.00000 169 -3.7865 2.00000 170 -3.7620 2.00000 171 -3.7096 2.00000 172 -3.6490 2.00000 173 -3.6082 2.00000 174 -3.5695 2.00000 175 -3.5517 2.00000 176 -3.4906 2.00000 177 -3.4704 2.00000 178 -3.4314 2.00000 179 -3.3735 2.00000 180 -3.3630 2.00000 181 -3.2639 2.00000 182 -3.2537 2.00000 183 -3.2323 2.00000 184 -3.2075 2.00000 185 -3.1641 2.00000 186 -3.1559 2.00000 187 -3.1471 2.00000 188 -3.1444 2.00000 189 -3.1060 2.00000 190 -3.0805 2.00000 191 -3.0356 2.00000 192 -2.9632 2.00000 193 -2.9623 2.00000 194 -2.9233 2.00000 195 -2.9105 2.00000 196 -2.8912 2.00000 197 -2.8648 2.00000 198 -2.8334 2.00000 199 -2.8026 2.00000 200 -2.7448 2.00000 201 -2.6771 2.00000 202 -2.6713 2.00000 203 -2.5952 2.00000 204 -2.5718 2.00000 205 -2.5541 2.00000 206 -2.5527 2.00000 207 -2.5062 2.00000 208 -2.4924 2.00000 209 -2.4268 2.00000 210 -2.3930 2.00000 211 -2.2947 2.00000 212 -2.2941 2.00000 213 -2.2193 2.00000 214 -2.2051 2.00000 215 -2.1726 2.00000 216 -2.1422 2.00000 217 -2.1177 2.00000 218 -2.0967 2.00000 219 -2.0864 2.00000 220 -2.0038 2.00000 221 -1.9662 2.00000 222 -1.9426 2.00000 223 -1.8624 2.00000 224 -1.7686 2.00000 225 -1.7682 2.00000 226 -1.7591 2.00000 227 -1.7227 2.00000 228 -1.7118 2.00000 229 -1.5771 2.00000 230 -1.5763 2.00000 231 -1.5149 2.00000 232 -1.5115 2.00000 233 -1.4921 2.00000 234 -1.4454 2.00000 235 -1.3771 2.00000 236 -1.3651 2.00000 237 -1.2905 2.00000 238 -1.2609 2.00000 239 -1.2503 2.00000 240 -1.1797 2.00000 241 -1.1732 2.00000 242 -1.1476 2.00000 243 -1.1469 2.00000 244 -1.1208 2.00000 245 -1.1151 2.00000 246 -1.0856 2.00000 247 -1.0756 2.00000 248 -1.0646 2.00000 249 -1.0137 2.00000 250 -0.9980 2.00000 251 -0.9905 2.00000 252 -0.9899 2.00000 253 -0.9751 2.00000 254 -0.9559 2.00000 255 -0.9118 2.00000 256 -0.9052 2.00000 257 -0.8882 2.00000 258 -0.8853 2.00000 259 -0.8663 2.00000 260 -0.8460 2.00000 261 -0.8412 2.00000 262 -0.8248 2.00000 263 -0.7907 2.00000 264 -0.7777 2.00000 265 -0.7728 2.00000 266 -0.7632 2.00000 267 -0.7564 2.00000 268 -0.7492 2.00000 269 -0.7099 2.00000 270 -0.7047 2.00000 271 -0.6783 2.00000 272 -0.6365 2.00000 273 -0.6333 2.00000 274 -0.6034 2.00000 275 -0.5736 2.00000 276 -0.5606 2.00000 277 -0.5452 2.00000 278 -0.5050 2.00000 279 -0.3283 2.00000 280 -0.3195 2.00000 281 5.0457 0.00000 282 5.1810 0.00000 283 6.1111 0.00000 284 6.2276 0.00000 285 6.4812 0.00000 286 6.6741 0.00000 287 6.6759 0.00000 288 6.7452 0.00000 289 6.9113 0.00000 290 7.0041 0.00000 291 7.1342 0.00000 292 7.2161 0.00000 293 7.2830 0.00000 294 7.3101 0.00000 295 7.3305 0.00000 296 7.3379 0.00000 297 7.3915 0.00000 298 7.5206 0.00000 299 7.5553 0.00000 300 7.6003 0.00000 301 7.6378 0.00000 302 7.6451 0.00000 303 7.7238 0.00000 304 7.7585 0.00000 305 7.7911 0.00000 306 7.8210 0.00000 307 7.8956 0.00000 308 7.9316 0.00000 309 7.9413 0.00000 310 7.9556 0.00000 311 7.9725 0.00000 312 8.0302 0.00000 313 8.0643 0.00000 314 8.0757 0.00000 315 8.1106 0.00000 316 8.1376 0.00000 317 8.1574 0.00000 318 8.2182 0.00000 319 8.2412 0.00000 320 8.2680 0.00000 321 8.3405 0.00000 322 8.3688 0.00000 323 8.3893 0.00000 324 8.4326 0.00000 325 8.4536 0.00000 326 8.4928 0.00000 327 8.5100 0.00000 328 8.5205 0.00000 329 8.5666 0.00000 330 8.5688 0.00000 331 8.5882 0.00000 332 8.6540 0.00000 333 8.6697 0.00000 334 8.7045 0.00000 335 8.7345 0.00000 336 8.7812 0.00000 337 8.8165 0.00000 338 8.8666 0.00000 339 8.8913 0.00000 340 8.9350 0.00000 341 8.9580 0.00000 342 9.0017 0.00000 343 9.0098 0.00000 344 9.0525 0.00000 345 9.0550 0.00000 346 9.0617 0.00000 347 9.1444 0.00000 348 9.1752 0.00000 349 9.1931 0.00000 350 9.2093 0.00000 351 9.2420 0.00000 352 9.2447 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9452 2.00000 2 -27.9452 2.00000 3 -27.6785 2.00000 4 -27.6784 2.00000 5 -27.5367 2.00000 6 -27.5366 2.00000 7 -27.5311 2.00000 8 -27.5310 2.00000 9 -23.4110 2.00000 10 -23.4045 2.00000 11 -23.3463 2.00000 12 -23.3395 2.00000 13 -23.1451 2.00000 14 -23.1378 2.00000 15 -23.0818 2.00000 16 -23.0793 2.00000 17 -19.8994 2.00000 18 -19.8584 2.00000 19 -19.8471 2.00000 20 -19.8057 2.00000 21 -19.7709 2.00000 22 -19.7521 2.00000 23 -19.7461 2.00000 24 -19.7454 2.00000 25 -19.6700 2.00000 26 -19.6572 2.00000 27 -19.6532 2.00000 28 -19.6425 2.00000 29 -19.5614 2.00000 30 -19.5559 2.00000 31 -19.5505 2.00000 32 -19.5497 2.00000 33 -19.5304 2.00000 34 -19.5257 2.00000 35 -19.4834 2.00000 36 -19.4825 2.00000 37 -19.2555 2.00000 38 -19.2164 2.00000 39 -19.1861 2.00000 40 -19.1860 2.00000 41 -19.1731 2.00000 42 -19.1638 2.00000 43 -19.1591 2.00000 44 -19.1511 2.00000 45 -19.1444 2.00000 46 -19.1370 2.00000 47 -19.0682 2.00000 48 -19.0606 2.00000 49 -19.0433 2.00000 50 -19.0217 2.00000 51 -18.9878 2.00000 52 -18.9524 2.00000 53 -18.9486 2.00000 54 -18.9424 2.00000 55 -18.9088 2.00000 56 -18.8917 2.00000 57 -18.8913 2.00000 58 -18.8897 2.00000 59 -18.8394 2.00000 60 -18.8169 2.00000 61 -18.7812 2.00000 62 -18.7557 2.00000 63 -13.3972 2.00000 64 -13.3955 2.00000 65 -12.8218 2.00000 66 -12.8156 2.00000 67 -12.7744 2.00000 68 -12.7714 2.00000 69 -12.6736 2.00000 70 -12.6700 2.00000 71 -11.4656 2.00000 72 -11.4646 2.00000 73 -11.4491 2.00000 74 -11.4485 2.00000 75 -11.4172 2.00000 76 -11.4169 2.00000 77 -11.2146 2.00000 78 -11.2129 2.00000 79 -11.1857 2.00000 80 -11.1828 2.00000 81 -11.1726 2.00000 82 -11.1715 2.00000 83 -11.1189 2.00000 84 -11.1073 2.00000 85 -11.0908 2.00000 86 -11.0849 2.00000 87 -11.0563 2.00000 88 -11.0532 2.00000 89 -11.0373 2.00000 90 -11.0302 2.00000 91 -11.0300 2.00000 92 -11.0280 2.00000 93 -11.0166 2.00000 94 -11.0156 2.00000 95 -9.4336 2.00000 96 -9.2553 2.00000 97 -9.2250 2.00000 98 -9.0768 2.00000 99 -9.0593 2.00000 100 -8.8767 2.00000 101 -8.8677 2.00000 102 -8.6346 2.00000 103 -7.9643 2.00000 104 -7.8212 2.00000 105 -7.8032 2.00000 106 -7.7133 2.00000 107 -7.6658 2.00000 108 -7.6577 2.00000 109 -7.6255 2.00000 110 -7.6166 2.00000 111 -7.5924 2.00000 112 -7.4681 2.00000 113 -7.4534 2.00000 114 -7.4518 2.00000 115 -7.4418 2.00000 116 -7.4103 2.00000 117 -7.3934 2.00000 118 -7.3625 2.00000 119 -7.3074 2.00000 120 -7.2955 2.00000 121 -7.2620 2.00000 122 -7.2590 2.00000 123 -7.1697 2.00000 124 -7.0658 2.00000 125 -6.9980 2.00000 126 -6.9751 2.00000 127 -6.9583 2.00000 128 -6.8741 2.00000 129 -6.7949 2.00000 130 -6.7486 2.00000 131 -6.6304 2.00000 132 -6.6207 2.00000 133 -6.5921 2.00000 134 -6.5500 2.00000 135 -6.5216 2.00000 136 -6.4811 2.00000 137 -6.4166 2.00000 138 -6.3751 2.00000 139 -6.3127 2.00000 140 -6.2251 2.00000 141 -6.2093 2.00000 142 -6.1985 2.00000 143 -6.0813 2.00000 144 -6.0646 2.00000 145 -5.9695 2.00000 146 -5.9329 2.00000 147 -5.7393 2.00000 148 -5.7379 2.00000 149 -5.3388 2.00000 150 -5.2464 2.00000 151 -5.2272 2.00000 152 -5.1457 2.00000 153 -4.9197 2.00000 154 -4.9059 2.00000 155 -4.8030 2.00000 156 -4.8003 2.00000 157 -4.7554 2.00000 158 -4.6648 2.00000 159 -4.6072 2.00000 160 -4.5301 2.00000 161 -4.4772 2.00000 162 -4.4374 2.00000 163 -4.4185 2.00000 164 -4.3538 2.00000 165 -4.3351 2.00000 166 -4.3180 2.00000 167 -4.1516 2.00000 168 -4.1095 2.00000 169 -3.8026 2.00000 170 -3.7382 2.00000 171 -3.7304 2.00000 172 -3.6473 2.00000 173 -3.5978 2.00000 174 -3.5962 2.00000 175 -3.5013 2.00000 176 -3.4940 2.00000 177 -3.4890 2.00000 178 -3.4054 2.00000 179 -3.3867 2.00000 180 -3.3720 2.00000 181 -3.2937 2.00000 182 -3.2517 2.00000 183 -3.2304 2.00000 184 -3.2126 2.00000 185 -3.1844 2.00000 186 -3.1429 2.00000 187 -3.1283 2.00000 188 -3.1273 2.00000 189 -3.0927 2.00000 190 -3.0833 2.00000 191 -3.0392 2.00000 192 -2.9931 2.00000 193 -2.9691 2.00000 194 -2.9300 2.00000 195 -2.8797 2.00000 196 -2.8763 2.00000 197 -2.8732 2.00000 198 -2.8261 2.00000 199 -2.7754 2.00000 200 -2.7496 2.00000 201 -2.6919 2.00000 202 -2.6419 2.00000 203 -2.5911 2.00000 204 -2.5731 2.00000 205 -2.5588 2.00000 206 -2.5508 2.00000 207 -2.5470 2.00000 208 -2.4761 2.00000 209 -2.4373 2.00000 210 -2.3884 2.00000 211 -2.3160 2.00000 212 -2.2711 2.00000 213 -2.2089 2.00000 214 -2.1976 2.00000 215 -2.1693 2.00000 216 -2.1612 2.00000 217 -2.1512 2.00000 218 -2.0968 2.00000 219 -2.0045 2.00000 220 -1.9996 2.00000 221 -1.9784 2.00000 222 -1.9559 2.00000 223 -1.8891 2.00000 224 -1.7730 2.00000 225 -1.7682 2.00000 226 -1.7574 2.00000 227 -1.7557 2.00000 228 -1.7011 2.00000 229 -1.5784 2.00000 230 -1.5633 2.00000 231 -1.5127 2.00000 232 -1.5037 2.00000 233 -1.4970 2.00000 234 -1.4393 2.00000 235 -1.3830 2.00000 236 -1.3589 2.00000 237 -1.2815 2.00000 238 -1.2590 2.00000 239 -1.2554 2.00000 240 -1.2198 2.00000 241 -1.1846 2.00000 242 -1.1662 2.00000 243 -1.1329 2.00000 244 -1.1280 2.00000 245 -1.0992 2.00000 246 -1.0919 2.00000 247 -1.0335 2.00000 248 -1.0308 2.00000 249 -1.0262 2.00000 250 -1.0242 2.00000 251 -0.9893 2.00000 252 -0.9821 2.00000 253 -0.9817 2.00000 254 -0.9321 2.00000 255 -0.9203 2.00000 256 -0.9026 2.00000 257 -0.8915 2.00000 258 -0.8818 2.00000 259 -0.8794 2.00000 260 -0.8570 2.00000 261 -0.8466 2.00000 262 -0.8367 2.00000 263 -0.7979 2.00000 264 -0.7978 2.00000 265 -0.7873 2.00000 266 -0.7442 2.00000 267 -0.7410 2.00000 268 -0.7243 2.00000 269 -0.7001 2.00000 270 -0.6992 2.00000 271 -0.6793 2.00000 272 -0.6450 2.00000 273 -0.6426 2.00000 274 -0.6006 2.00000 275 -0.5867 2.00000 276 -0.5639 2.00000 277 -0.5473 2.00000 278 -0.4986 2.00000 279 -0.3251 2.00000 280 -0.3151 2.00000 281 5.2395 0.00000 282 5.4110 0.00000 283 5.4358 0.00000 284 6.0236 0.00000 285 6.6164 0.00000 286 6.6598 0.00000 287 6.8664 0.00000 288 6.9261 0.00000 289 7.0157 0.00000 290 7.0685 0.00000 291 7.1463 0.00000 292 7.1589 0.00000 293 7.3192 0.00000 294 7.3355 0.00000 295 7.3711 0.00000 296 7.3812 0.00000 297 7.3871 0.00000 298 7.4411 0.00000 299 7.4469 0.00000 300 7.5441 0.00000 301 7.6247 0.00000 302 7.7097 0.00000 303 7.7442 0.00000 304 7.8142 0.00000 305 7.8232 0.00000 306 7.8430 0.00000 307 7.8883 0.00000 308 7.9013 0.00000 309 7.9020 0.00000 310 7.9885 0.00000 311 8.0168 0.00000 312 8.0249 0.00000 313 8.0627 0.00000 314 8.0719 0.00000 315 8.1073 0.00000 316 8.1112 0.00000 317 8.1610 0.00000 318 8.1618 0.00000 319 8.1672 0.00000 320 8.2581 0.00000 321 8.2802 0.00000 322 8.3242 0.00000 323 8.3941 0.00000 324 8.4335 0.00000 325 8.4406 0.00000 326 8.5077 0.00000 327 8.5218 0.00000 328 8.5428 0.00000 329 8.5642 0.00000 330 8.6165 0.00000 331 8.6797 0.00000 332 8.6870 0.00000 333 8.7255 0.00000 334 8.7385 0.00000 335 8.7482 0.00000 336 8.7764 0.00000 337 8.7844 0.00000 338 8.8015 0.00000 339 8.8142 0.00000 340 8.8383 0.00000 341 8.9097 0.00000 342 8.9585 0.00000 343 8.9589 0.00000 344 9.0194 0.00000 345 9.0442 0.00000 346 9.0731 0.00000 347 9.0815 0.00000 348 9.1600 0.00000 349 9.1674 0.00000 350 9.1850 0.00000 351 9.2415 0.00000 352 9.2524 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9452 2.00000 2 -27.9451 2.00000 3 -27.6785 2.00000 4 -27.6784 2.00000 5 -27.5367 2.00000 6 -27.5366 2.00000 7 -27.5312 2.00000 8 -27.5310 2.00000 9 -23.4121 2.00000 10 -23.4024 2.00000 11 -23.3444 2.00000 12 -23.3410 2.00000 13 -23.1446 2.00000 14 -23.1392 2.00000 15 -23.0830 2.00000 16 -23.0784 2.00000 17 -19.9084 2.00000 18 -19.8640 2.00000 19 -19.8524 2.00000 20 -19.7916 2.00000 21 -19.7677 2.00000 22 -19.7647 2.00000 23 -19.7368 2.00000 24 -19.7365 2.00000 25 -19.6687 2.00000 26 -19.6523 2.00000 27 -19.6507 2.00000 28 -19.6441 2.00000 29 -19.5814 2.00000 30 -19.5716 2.00000 31 -19.5438 2.00000 32 -19.5331 2.00000 33 -19.5307 2.00000 34 -19.5150 2.00000 35 -19.4870 2.00000 36 -19.4817 2.00000 37 -19.2523 2.00000 38 -19.2096 2.00000 39 -19.1809 2.00000 40 -19.1800 2.00000 41 -19.1756 2.00000 42 -19.1698 2.00000 43 -19.1594 2.00000 44 -19.1490 2.00000 45 -19.1396 2.00000 46 -19.1342 2.00000 47 -19.0701 2.00000 48 -19.0655 2.00000 49 -19.0586 2.00000 50 -19.0134 2.00000 51 -18.9839 2.00000 52 -18.9532 2.00000 53 -18.9520 2.00000 54 -18.9462 2.00000 55 -18.9079 2.00000 56 -18.8943 2.00000 57 -18.8934 2.00000 58 -18.8930 2.00000 59 -18.8390 2.00000 60 -18.8152 2.00000 61 -18.7807 2.00000 62 -18.7562 2.00000 63 -13.3993 2.00000 64 -13.3987 2.00000 65 -12.8230 2.00000 66 -12.8175 2.00000 67 -12.7658 2.00000 68 -12.7646 2.00000 69 -12.6740 2.00000 70 -12.6693 2.00000 71 -11.4662 2.00000 72 -11.4655 2.00000 73 -11.4502 2.00000 74 -11.4481 2.00000 75 -11.4217 2.00000 76 -11.4211 2.00000 77 -11.2136 2.00000 78 -11.2119 2.00000 79 -11.1869 2.00000 80 -11.1822 2.00000 81 -11.1720 2.00000 82 -11.1712 2.00000 83 -11.1200 2.00000 84 -11.1085 2.00000 85 -11.0911 2.00000 86 -11.0837 2.00000 87 -11.0561 2.00000 88 -11.0529 2.00000 89 -11.0360 2.00000 90 -11.0310 2.00000 91 -11.0303 2.00000 92 -11.0289 2.00000 93 -11.0170 2.00000 94 -11.0145 2.00000 95 -9.3814 2.00000 96 -9.1908 2.00000 97 -9.1827 2.00000 98 -9.1277 2.00000 99 -8.9947 2.00000 100 -8.9289 2.00000 101 -8.9155 2.00000 102 -8.7571 2.00000 103 -7.9283 2.00000 104 -7.8661 2.00000 105 -7.8586 2.00000 106 -7.7037 2.00000 107 -7.6957 2.00000 108 -7.6677 2.00000 109 -7.6119 2.00000 110 -7.5800 2.00000 111 -7.5630 2.00000 112 -7.5072 2.00000 113 -7.4792 2.00000 114 -7.4593 2.00000 115 -7.4546 2.00000 116 -7.4188 2.00000 117 -7.3758 2.00000 118 -7.3460 2.00000 119 -7.3158 2.00000 120 -7.3028 2.00000 121 -7.2750 2.00000 122 -7.1829 2.00000 123 -7.1451 2.00000 124 -7.0967 2.00000 125 -7.0433 2.00000 126 -6.9286 2.00000 127 -6.8782 2.00000 128 -6.8778 2.00000 129 -6.7357 2.00000 130 -6.7182 2.00000 131 -6.7022 2.00000 132 -6.6373 2.00000 133 -6.5694 2.00000 134 -6.5438 2.00000 135 -6.5227 2.00000 136 -6.4688 2.00000 137 -6.3542 2.00000 138 -6.3310 2.00000 139 -6.3055 2.00000 140 -6.2654 2.00000 141 -6.2628 2.00000 142 -6.1470 2.00000 143 -6.1434 2.00000 144 -6.1206 2.00000 145 -5.9582 2.00000 146 -5.9426 2.00000 147 -5.7485 2.00000 148 -5.7164 2.00000 149 -5.3426 2.00000 150 -5.2535 2.00000 151 -5.1641 2.00000 152 -5.1321 2.00000 153 -4.9587 2.00000 154 -4.8891 2.00000 155 -4.8165 2.00000 156 -4.7976 2.00000 157 -4.7934 2.00000 158 -4.6450 2.00000 159 -4.5731 2.00000 160 -4.5386 2.00000 161 -4.4976 2.00000 162 -4.4777 2.00000 163 -4.4247 2.00000 164 -4.3458 2.00000 165 -4.2990 2.00000 166 -4.2629 2.00000 167 -4.2313 2.00000 168 -4.2087 2.00000 169 -3.7919 2.00000 170 -3.7630 2.00000 171 -3.7504 2.00000 172 -3.5996 2.00000 173 -3.5771 2.00000 174 -3.5389 2.00000 175 -3.4428 2.00000 176 -3.4132 2.00000 177 -3.3947 2.00000 178 -3.3360 2.00000 179 -3.3359 2.00000 180 -3.3147 2.00000 181 -3.3120 2.00000 182 -3.2303 2.00000 183 -3.2114 2.00000 184 -3.2106 2.00000 185 -3.1675 2.00000 186 -3.1640 2.00000 187 -3.1532 2.00000 188 -3.1221 2.00000 189 -3.1053 2.00000 190 -3.0764 2.00000 191 -3.0643 2.00000 192 -3.0636 2.00000 193 -2.9958 2.00000 194 -2.9701 2.00000 195 -2.9279 2.00000 196 -2.9065 2.00000 197 -2.8861 2.00000 198 -2.8507 2.00000 199 -2.7941 2.00000 200 -2.7797 2.00000 201 -2.7090 2.00000 202 -2.6348 2.00000 203 -2.6261 2.00000 204 -2.6133 2.00000 205 -2.6100 2.00000 206 -2.6042 2.00000 207 -2.5469 2.00000 208 -2.5228 2.00000 209 -2.4150 2.00000 210 -2.4023 2.00000 211 -2.2852 2.00000 212 -2.2379 2.00000 213 -2.2268 2.00000 214 -2.1872 2.00000 215 -2.1837 2.00000 216 -2.1679 2.00000 217 -2.1328 2.00000 218 -2.0212 2.00000 219 -2.0195 2.00000 220 -1.9564 2.00000 221 -1.9326 2.00000 222 -1.9157 2.00000 223 -1.8555 2.00000 224 -1.7838 2.00000 225 -1.7539 2.00000 226 -1.7487 2.00000 227 -1.7381 2.00000 228 -1.7257 2.00000 229 -1.5564 2.00000 230 -1.5535 2.00000 231 -1.5147 2.00000 232 -1.5098 2.00000 233 -1.4966 2.00000 234 -1.4615 2.00000 235 -1.3982 2.00000 236 -1.3812 2.00000 237 -1.2866 2.00000 238 -1.2782 2.00000 239 -1.2558 2.00000 240 -1.1832 2.00000 241 -1.1644 2.00000 242 -1.1357 2.00000 243 -1.1322 2.00000 244 -1.1250 2.00000 245 -1.1185 2.00000 246 -1.0784 2.00000 247 -1.0547 2.00000 248 -1.0399 2.00000 249 -1.0357 2.00000 250 -1.0221 2.00000 251 -0.9832 2.00000 252 -0.9645 2.00000 253 -0.9375 2.00000 254 -0.9342 2.00000 255 -0.9256 2.00000 256 -0.9034 2.00000 257 -0.8997 2.00000 258 -0.8898 2.00000 259 -0.8822 2.00000 260 -0.8747 2.00000 261 -0.8508 2.00000 262 -0.8492 2.00000 263 -0.8205 2.00000 264 -0.8138 2.00000 265 -0.8075 2.00000 266 -0.7646 2.00000 267 -0.7499 2.00000 268 -0.7380 2.00000 269 -0.7177 2.00000 270 -0.7036 2.00000 271 -0.6850 2.00000 272 -0.6495 2.00000 273 -0.6310 2.00000 274 -0.6243 2.00000 275 -0.5777 2.00000 276 -0.5662 2.00000 277 -0.5556 2.00000 278 -0.5427 2.00000 279 -0.3245 2.00000 280 -0.3016 2.00000 281 5.2807 0.00000 282 5.4527 0.00000 283 6.2432 0.00000 284 6.2612 0.00000 285 6.3556 0.00000 286 6.4662 0.00000 287 6.6696 0.00000 288 6.8169 0.00000 289 6.8206 0.00000 290 6.8745 0.00000 291 7.0218 0.00000 292 7.0866 0.00000 293 7.1127 0.00000 294 7.1712 0.00000 295 7.2872 0.00000 296 7.2911 0.00000 297 7.3176 0.00000 298 7.3756 0.00000 299 7.3762 0.00000 300 7.6151 0.00000 301 7.6204 0.00000 302 7.6285 0.00000 303 7.7485 0.00000 304 7.7624 0.00000 305 7.7720 0.00000 306 7.8393 0.00000 307 7.8822 0.00000 308 7.9554 0.00000 309 7.9768 0.00000 310 8.0378 0.00000 311 8.0542 0.00000 312 8.0637 0.00000 313 8.0918 0.00000 314 8.0952 0.00000 315 8.1170 0.00000 316 8.2117 0.00000 317 8.2441 0.00000 318 8.2573 0.00000 319 8.2758 0.00000 320 8.2951 0.00000 321 8.3559 0.00000 322 8.4220 0.00000 323 8.4386 0.00000 324 8.4623 0.00000 325 8.4859 0.00000 326 8.4898 0.00000 327 8.5396 0.00000 328 8.6030 0.00000 329 8.6098 0.00000 330 8.6160 0.00000 331 8.6367 0.00000 332 8.7712 0.00000 333 8.7743 0.00000 334 8.7947 0.00000 335 8.8118 0.00000 336 8.8245 0.00000 337 8.8563 0.00000 338 8.9033 0.00000 339 8.9047 0.00000 340 8.9105 0.00000 341 8.9263 0.00000 342 8.9502 0.00000 343 8.9836 0.00000 344 8.9959 0.00000 345 9.0830 0.00000 346 9.1128 0.00000 347 9.1231 0.00000 348 9.1330 0.00000 349 9.1357 0.00000 350 9.1381 0.00000 351 9.2534 0.00000 352 9.2583 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9452 2.00000 2 -27.9452 2.00000 3 -27.6785 2.00000 4 -27.6784 2.00000 5 -27.5367 2.00000 6 -27.5367 2.00000 7 -27.5311 2.00000 8 -27.5311 2.00000 9 -23.4114 2.00000 10 -23.4033 2.00000 11 -23.3453 2.00000 12 -23.3401 2.00000 13 -23.1451 2.00000 14 -23.1387 2.00000 15 -23.0825 2.00000 16 -23.0790 2.00000 17 -19.9079 2.00000 18 -19.8649 2.00000 19 -19.8525 2.00000 20 -19.7924 2.00000 21 -19.7648 2.00000 22 -19.7619 2.00000 23 -19.7401 2.00000 24 -19.7394 2.00000 25 -19.6613 2.00000 26 -19.6545 2.00000 27 -19.6519 2.00000 28 -19.6490 2.00000 29 -19.5776 2.00000 30 -19.5743 2.00000 31 -19.5448 2.00000 32 -19.5331 2.00000 33 -19.5279 2.00000 34 -19.5186 2.00000 35 -19.4845 2.00000 36 -19.4829 2.00000 37 -19.2497 2.00000 38 -19.2132 2.00000 39 -19.1833 2.00000 40 -19.1797 2.00000 41 -19.1764 2.00000 42 -19.1690 2.00000 43 -19.1598 2.00000 44 -19.1498 2.00000 45 -19.1393 2.00000 46 -19.1338 2.00000 47 -19.0676 2.00000 48 -19.0635 2.00000 49 -19.0530 2.00000 50 -19.0222 2.00000 51 -18.9832 2.00000 52 -18.9535 2.00000 53 -18.9511 2.00000 54 -18.9465 2.00000 55 -18.9086 2.00000 56 -18.8952 2.00000 57 -18.8933 2.00000 58 -18.8916 2.00000 59 -18.8387 2.00000 60 -18.8156 2.00000 61 -18.7809 2.00000 62 -18.7562 2.00000 63 -13.3991 2.00000 64 -13.3989 2.00000 65 -12.8204 2.00000 66 -12.8203 2.00000 67 -12.7654 2.00000 68 -12.7648 2.00000 69 -12.6715 2.00000 70 -12.6714 2.00000 71 -11.4661 2.00000 72 -11.4658 2.00000 73 -11.4495 2.00000 74 -11.4487 2.00000 75 -11.4215 2.00000 76 -11.4212 2.00000 77 -11.2128 2.00000 78 -11.2127 2.00000 79 -11.1855 2.00000 80 -11.1849 2.00000 81 -11.1716 2.00000 82 -11.1709 2.00000 83 -11.1149 2.00000 84 -11.1147 2.00000 85 -11.0868 2.00000 86 -11.0868 2.00000 87 -11.0545 2.00000 88 -11.0544 2.00000 89 -11.0342 2.00000 90 -11.0340 2.00000 91 -11.0293 2.00000 92 -11.0292 2.00000 93 -11.0157 2.00000 94 -11.0156 2.00000 95 -9.3818 2.00000 96 -9.1901 2.00000 97 -9.1797 2.00000 98 -9.1220 2.00000 99 -8.9978 2.00000 100 -8.9365 2.00000 101 -8.9167 2.00000 102 -8.7539 2.00000 103 -7.9278 2.00000 104 -7.8692 2.00000 105 -7.8562 2.00000 106 -7.7042 2.00000 107 -7.7006 2.00000 108 -7.6363 2.00000 109 -7.6216 2.00000 110 -7.5847 2.00000 111 -7.5761 2.00000 112 -7.5506 2.00000 113 -7.4880 2.00000 114 -7.4422 2.00000 115 -7.4200 2.00000 116 -7.3844 2.00000 117 -7.3741 2.00000 118 -7.3729 2.00000 119 -7.3073 2.00000 120 -7.3019 2.00000 121 -7.2709 2.00000 122 -7.1948 2.00000 123 -7.1492 2.00000 124 -7.0970 2.00000 125 -7.0488 2.00000 126 -6.9230 2.00000 127 -6.8852 2.00000 128 -6.8694 2.00000 129 -6.7416 2.00000 130 -6.7123 2.00000 131 -6.7042 2.00000 132 -6.6580 2.00000 133 -6.5552 2.00000 134 -6.5539 2.00000 135 -6.5171 2.00000 136 -6.4891 2.00000 137 -6.3405 2.00000 138 -6.3114 2.00000 139 -6.2876 2.00000 140 -6.2837 2.00000 141 -6.2591 2.00000 142 -6.1450 2.00000 143 -6.1447 2.00000 144 -6.1341 2.00000 145 -5.9540 2.00000 146 -5.9459 2.00000 147 -5.7390 2.00000 148 -5.7261 2.00000 149 -5.3150 2.00000 150 -5.2658 2.00000 151 -5.1612 2.00000 152 -5.1592 2.00000 153 -4.9232 2.00000 154 -4.9140 2.00000 155 -4.8406 2.00000 156 -4.7963 2.00000 157 -4.7283 2.00000 158 -4.7076 2.00000 159 -4.5385 2.00000 160 -4.5139 2.00000 161 -4.5095 2.00000 162 -4.4875 2.00000 163 -4.4072 2.00000 164 -4.3946 2.00000 165 -4.2973 2.00000 166 -4.2699 2.00000 167 -4.2322 2.00000 168 -4.2061 2.00000 169 -3.8041 2.00000 170 -3.7644 2.00000 171 -3.7348 2.00000 172 -3.5787 2.00000 173 -3.5718 2.00000 174 -3.5613 2.00000 175 -3.4558 2.00000 176 -3.4000 2.00000 177 -3.3747 2.00000 178 -3.3442 2.00000 179 -3.3315 2.00000 180 -3.3300 2.00000 181 -3.3163 2.00000 182 -3.2231 2.00000 183 -3.2147 2.00000 184 -3.2056 2.00000 185 -3.1790 2.00000 186 -3.1688 2.00000 187 -3.1587 2.00000 188 -3.1092 2.00000 189 -3.0954 2.00000 190 -3.0792 2.00000 191 -3.0690 2.00000 192 -3.0379 2.00000 193 -3.0125 2.00000 194 -2.9495 2.00000 195 -2.9158 2.00000 196 -2.9082 2.00000 197 -2.8863 2.00000 198 -2.8315 2.00000 199 -2.7899 2.00000 200 -2.7802 2.00000 201 -2.7080 2.00000 202 -2.7042 2.00000 203 -2.6345 2.00000 204 -2.6211 2.00000 205 -2.5982 2.00000 206 -2.5731 2.00000 207 -2.5508 2.00000 208 -2.5437 2.00000 209 -2.4071 2.00000 210 -2.3757 2.00000 211 -2.2696 2.00000 212 -2.2577 2.00000 213 -2.2041 2.00000 214 -2.2009 2.00000 215 -2.1879 2.00000 216 -2.1565 2.00000 217 -2.1515 2.00000 218 -2.0351 2.00000 219 -2.0223 2.00000 220 -1.9574 2.00000 221 -1.9400 2.00000 222 -1.8958 2.00000 223 -1.8624 2.00000 224 -1.7828 2.00000 225 -1.7587 2.00000 226 -1.7491 2.00000 227 -1.7469 2.00000 228 -1.7378 2.00000 229 -1.5556 2.00000 230 -1.5495 2.00000 231 -1.5213 2.00000 232 -1.5049 2.00000 233 -1.4670 2.00000 234 -1.4644 2.00000 235 -1.4027 2.00000 236 -1.3751 2.00000 237 -1.2985 2.00000 238 -1.2782 2.00000 239 -1.2546 2.00000 240 -1.1850 2.00000 241 -1.1607 2.00000 242 -1.1400 2.00000 243 -1.1355 2.00000 244 -1.1276 2.00000 245 -1.1056 2.00000 246 -1.0895 2.00000 247 -1.0707 2.00000 248 -1.0266 2.00000 249 -1.0143 2.00000 250 -1.0128 2.00000 251 -0.9850 2.00000 252 -0.9807 2.00000 253 -0.9586 2.00000 254 -0.9502 2.00000 255 -0.9438 2.00000 256 -0.9115 2.00000 257 -0.8813 2.00000 258 -0.8715 2.00000 259 -0.8684 2.00000 260 -0.8623 2.00000 261 -0.8363 2.00000 262 -0.8343 2.00000 263 -0.8106 2.00000 264 -0.8060 2.00000 265 -0.7889 2.00000 266 -0.7841 2.00000 267 -0.7711 2.00000 268 -0.7597 2.00000 269 -0.7160 2.00000 270 -0.6959 2.00000 271 -0.6731 2.00000 272 -0.6726 2.00000 273 -0.6292 2.00000 274 -0.6285 2.00000 275 -0.6090 2.00000 276 -0.5680 2.00000 277 -0.5602 2.00000 278 -0.4989 2.00000 279 -0.3241 2.00000 280 -0.3170 2.00000 281 5.4511 0.00000 282 5.6803 0.00000 283 5.8311 0.00000 284 5.9034 0.00000 285 6.4171 0.00000 286 6.5005 0.00000 287 6.6341 0.00000 288 6.8020 0.00000 289 6.8062 0.00000 290 6.9163 0.00000 291 7.0890 0.00000 292 7.1015 0.00000 293 7.2238 0.00000 294 7.2599 0.00000 295 7.3191 0.00000 296 7.3422 0.00000 297 7.3810 0.00000 298 7.4699 0.00000 299 7.5281 0.00000 300 7.5449 0.00000 301 7.5945 0.00000 302 7.6169 0.00000 303 7.6482 0.00000 304 7.7820 0.00000 305 7.8282 0.00000 306 7.8578 0.00000 307 7.9225 0.00000 308 7.9294 0.00000 309 7.9343 0.00000 310 7.9725 0.00000 311 8.0449 0.00000 312 8.0648 0.00000 313 8.0736 0.00000 314 8.1116 0.00000 315 8.1570 0.00000 316 8.1906 0.00000 317 8.2178 0.00000 318 8.2355 0.00000 319 8.2591 0.00000 320 8.2612 0.00000 321 8.3911 0.00000 322 8.3950 0.00000 323 8.4134 0.00000 324 8.4578 0.00000 325 8.4963 0.00000 326 8.4981 0.00000 327 8.5255 0.00000 328 8.5558 0.00000 329 8.5814 0.00000 330 8.5897 0.00000 331 8.6500 0.00000 332 8.6607 0.00000 333 8.6763 0.00000 334 8.7526 0.00000 335 8.7826 0.00000 336 8.8148 0.00000 337 8.8182 0.00000 338 8.8403 0.00000 339 8.8935 0.00000 340 8.9173 0.00000 341 8.9331 0.00000 342 9.0238 0.00000 343 9.0790 0.00000 344 9.0876 0.00000 345 9.0993 0.00000 346 9.1266 0.00000 347 9.1592 0.00000 348 9.1723 0.00000 349 9.1930 0.00000 350 9.2018 0.00000 351 9.2288 0.00000 352 9.2857 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9452 2.00000 2 -27.9452 2.00000 3 -27.6785 2.00000 4 -27.6784 2.00000 5 -27.5367 2.00000 6 -27.5366 2.00000 7 -27.5312 2.00000 8 -27.5310 2.00000 9 -23.4106 2.00000 10 -23.4041 2.00000 11 -23.3462 2.00000 12 -23.3393 2.00000 13 -23.1456 2.00000 14 -23.1382 2.00000 15 -23.0820 2.00000 16 -23.0795 2.00000 17 -19.9080 2.00000 18 -19.8646 2.00000 19 -19.8533 2.00000 20 -19.7880 2.00000 21 -19.7644 2.00000 22 -19.7617 2.00000 23 -19.7473 2.00000 24 -19.7387 2.00000 25 -19.6558 2.00000 26 -19.6554 2.00000 27 -19.6520 2.00000 28 -19.6508 2.00000 29 -19.5791 2.00000 30 -19.5737 2.00000 31 -19.5460 2.00000 32 -19.5284 2.00000 33 -19.5273 2.00000 34 -19.5237 2.00000 35 -19.4852 2.00000 36 -19.4811 2.00000 37 -19.2470 2.00000 38 -19.2152 2.00000 39 -19.1857 2.00000 40 -19.1851 2.00000 41 -19.1735 2.00000 42 -19.1682 2.00000 43 -19.1593 2.00000 44 -19.1505 2.00000 45 -19.1393 2.00000 46 -19.1334 2.00000 47 -19.0673 2.00000 48 -19.0565 2.00000 49 -19.0518 2.00000 50 -19.0247 2.00000 51 -18.9857 2.00000 52 -18.9535 2.00000 53 -18.9514 2.00000 54 -18.9470 2.00000 55 -18.9094 2.00000 56 -18.8961 2.00000 57 -18.8919 2.00000 58 -18.8909 2.00000 59 -18.8383 2.00000 60 -18.8160 2.00000 61 -18.7812 2.00000 62 -18.7561 2.00000 63 -13.3996 2.00000 64 -13.3985 2.00000 65 -12.8227 2.00000 66 -12.8179 2.00000 67 -12.7665 2.00000 68 -12.7636 2.00000 69 -12.6739 2.00000 70 -12.6691 2.00000 71 -11.4661 2.00000 72 -11.4659 2.00000 73 -11.4509 2.00000 74 -11.4473 2.00000 75 -11.4215 2.00000 76 -11.4213 2.00000 77 -11.2136 2.00000 78 -11.2119 2.00000 79 -11.1864 2.00000 80 -11.1831 2.00000 81 -11.1722 2.00000 82 -11.1715 2.00000 83 -11.1205 2.00000 84 -11.1079 2.00000 85 -11.0907 2.00000 86 -11.0848 2.00000 87 -11.0566 2.00000 88 -11.0523 2.00000 89 -11.0362 2.00000 90 -11.0306 2.00000 91 -11.0300 2.00000 92 -11.0295 2.00000 93 -11.0170 2.00000 94 -11.0144 2.00000 95 -9.3822 2.00000 96 -9.1876 2.00000 97 -9.1774 2.00000 98 -9.1149 2.00000 99 -9.0075 2.00000 100 -8.9355 2.00000 101 -8.9230 2.00000 102 -8.7499 2.00000 103 -7.9289 2.00000 104 -7.8700 2.00000 105 -7.8545 2.00000 106 -7.7140 2.00000 107 -7.6864 2.00000 108 -7.6304 2.00000 109 -7.6278 2.00000 110 -7.6151 2.00000 111 -7.5779 2.00000 112 -7.5075 2.00000 113 -7.4884 2.00000 114 -7.4534 2.00000 115 -7.4316 2.00000 116 -7.4064 2.00000 117 -7.3643 2.00000 118 -7.3214 2.00000 119 -7.3133 2.00000 120 -7.3011 2.00000 121 -7.2782 2.00000 122 -7.2169 2.00000 123 -7.1457 2.00000 124 -7.1092 2.00000 125 -7.0394 2.00000 126 -6.9166 2.00000 127 -6.8694 2.00000 128 -6.8632 2.00000 129 -6.7493 2.00000 130 -6.7444 2.00000 131 -6.6971 2.00000 132 -6.6165 2.00000 133 -6.6012 2.00000 134 -6.5905 2.00000 135 -6.5059 2.00000 136 -6.4683 2.00000 137 -6.3095 2.00000 138 -6.3053 2.00000 139 -6.2935 2.00000 140 -6.2896 2.00000 141 -6.2591 2.00000 142 -6.1690 2.00000 143 -6.1443 2.00000 144 -6.1188 2.00000 145 -5.9677 2.00000 146 -5.9296 2.00000 147 -5.7375 2.00000 148 -5.7328 2.00000 149 -5.3188 2.00000 150 -5.2096 2.00000 151 -5.2066 2.00000 152 -5.1577 2.00000 153 -4.9330 2.00000 154 -4.9120 2.00000 155 -4.8497 2.00000 156 -4.7823 2.00000 157 -4.7789 2.00000 158 -4.6424 2.00000 159 -4.5522 2.00000 160 -4.5021 2.00000 161 -4.4995 2.00000 162 -4.4966 2.00000 163 -4.4396 2.00000 164 -4.3921 2.00000 165 -4.2923 2.00000 166 -4.2770 2.00000 167 -4.2268 2.00000 168 -4.2149 2.00000 169 -3.7964 2.00000 170 -3.7632 2.00000 171 -3.7508 2.00000 172 -3.5924 2.00000 173 -3.5723 2.00000 174 -3.5277 2.00000 175 -3.4439 2.00000 176 -3.3787 2.00000 177 -3.3670 2.00000 178 -3.3652 2.00000 179 -3.3455 2.00000 180 -3.3206 2.00000 181 -3.2967 2.00000 182 -3.2613 2.00000 183 -3.2323 2.00000 184 -3.1879 2.00000 185 -3.1620 2.00000 186 -3.1615 2.00000 187 -3.1485 2.00000 188 -3.1308 2.00000 189 -3.0876 2.00000 190 -3.0726 2.00000 191 -3.0563 2.00000 192 -3.0449 2.00000 193 -2.9980 2.00000 194 -2.9628 2.00000 195 -2.9355 2.00000 196 -2.9326 2.00000 197 -2.8906 2.00000 198 -2.8074 2.00000 199 -2.8071 2.00000 200 -2.7669 2.00000 201 -2.7030 2.00000 202 -2.6861 2.00000 203 -2.6327 2.00000 204 -2.6269 2.00000 205 -2.5997 2.00000 206 -2.5570 2.00000 207 -2.5476 2.00000 208 -2.5388 2.00000 209 -2.4456 2.00000 210 -2.3635 2.00000 211 -2.2742 2.00000 212 -2.2365 2.00000 213 -2.2224 2.00000 214 -2.1897 2.00000 215 -2.1811 2.00000 216 -2.1643 2.00000 217 -2.1540 2.00000 218 -2.0433 2.00000 219 -2.0176 2.00000 220 -1.9637 2.00000 221 -1.9376 2.00000 222 -1.9052 2.00000 223 -1.8643 2.00000 224 -1.7788 2.00000 225 -1.7743 2.00000 226 -1.7556 2.00000 227 -1.7496 2.00000 228 -1.7368 2.00000 229 -1.5491 2.00000 230 -1.5479 2.00000 231 -1.5253 2.00000 232 -1.5019 2.00000 233 -1.4620 2.00000 234 -1.4524 2.00000 235 -1.3923 2.00000 236 -1.3740 2.00000 237 -1.2880 2.00000 238 -1.2785 2.00000 239 -1.2466 2.00000 240 -1.2209 2.00000 241 -1.1758 2.00000 242 -1.1716 2.00000 243 -1.1376 2.00000 244 -1.1323 2.00000 245 -1.1099 2.00000 246 -1.1094 2.00000 247 -1.0316 2.00000 248 -1.0281 2.00000 249 -1.0230 2.00000 250 -1.0055 2.00000 251 -0.9915 2.00000 252 -0.9494 2.00000 253 -0.9404 2.00000 254 -0.9171 2.00000 255 -0.9165 2.00000 256 -0.9049 2.00000 257 -0.9008 2.00000 258 -0.8954 2.00000 259 -0.8833 2.00000 260 -0.8540 2.00000 261 -0.8527 2.00000 262 -0.8312 2.00000 263 -0.8184 2.00000 264 -0.7965 2.00000 265 -0.7958 2.00000 266 -0.7906 2.00000 267 -0.7623 2.00000 268 -0.7346 2.00000 269 -0.7229 2.00000 270 -0.7066 2.00000 271 -0.6757 2.00000 272 -0.6424 2.00000 273 -0.6416 2.00000 274 -0.6383 2.00000 275 -0.6192 2.00000 276 -0.5987 2.00000 277 -0.5497 2.00000 278 -0.4925 2.00000 279 -0.3202 2.00000 280 -0.3136 2.00000 281 5.5457 0.00000 282 5.6999 0.00000 283 5.9652 0.00000 284 6.0307 0.00000 285 6.0866 0.00000 286 6.2122 0.00000 287 6.4430 0.00000 288 6.7018 0.00000 289 6.9987 0.00000 290 7.0234 0.00000 291 7.1961 0.00000 292 7.2014 0.00000 293 7.2342 0.00000 294 7.3499 0.00000 295 7.3505 0.00000 296 7.3851 0.00000 297 7.3981 0.00000 298 7.4131 0.00000 299 7.4599 0.00000 300 7.5929 0.00000 301 7.6052 0.00000 302 7.6783 0.00000 303 7.7747 0.00000 304 7.7882 0.00000 305 7.8007 0.00000 306 7.8500 0.00000 307 7.8615 0.00000 308 7.8954 0.00000 309 7.9552 0.00000 310 8.0079 0.00000 311 8.0093 0.00000 312 8.0936 0.00000 313 8.1166 0.00000 314 8.1387 0.00000 315 8.1511 0.00000 316 8.1626 0.00000 317 8.1966 0.00000 318 8.2539 0.00000 319 8.2737 0.00000 320 8.2839 0.00000 321 8.3280 0.00000 322 8.3635 0.00000 323 8.3870 0.00000 324 8.4131 0.00000 325 8.4365 0.00000 326 8.4632 0.00000 327 8.4793 0.00000 328 8.5428 0.00000 329 8.5812 0.00000 330 8.5842 0.00000 331 8.6148 0.00000 332 8.6363 0.00000 333 8.7162 0.00000 334 8.7658 0.00000 335 8.7848 0.00000 336 8.8001 0.00000 337 8.8334 0.00000 338 8.8556 0.00000 339 8.8859 0.00000 340 8.8991 0.00000 341 8.9398 0.00000 342 8.9502 0.00000 343 8.9700 0.00000 344 9.0853 0.00000 345 9.0915 0.00000 346 9.1587 0.00000 347 9.1829 0.00000 348 9.2424 0.00000 349 9.2633 0.00000 350 9.2999 0.00000 351 9.3033 0.00000 352 9.3057 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.161 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.161 -2.167 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.714 0.000 -0.000 -16.469 0.000 -0.000 -0.001 -0.001 0.000 -16.717 0.002 0.000 -16.472 0.002 -0.001 -0.002 -0.000 0.002 -16.717 -0.000 0.002 -16.472 0.000 0.000 -16.469 0.000 -0.000 -16.220 0.000 -0.000 -0.001 -0.001 0.000 -16.472 0.002 0.000 -16.223 0.002 -0.001 -0.002 -0.000 0.002 -16.472 -0.000 0.002 -16.223 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.016 -0.029 0.000 0.017 0.030 0.000 0.000 0.001 -0.001 0.001 -0.006 0.227 0.000 0.087 0.028 0.000 -0.076 -0.011 0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 3.454 0.000 0.000 -1.421 0.000 0.000 0.037 0.010 0.000 0.000 0.000 -0.016 0.087 0.000 3.277 0.026 0.000 -1.283 -0.011 0.000 0.000 0.034 -0.013 -0.006 -0.029 0.028 0.000 0.026 3.286 0.000 -0.011 -1.283 0.000 0.000 -0.021 -0.010 -0.007 0.000 0.000 -1.421 0.000 0.000 1.400 0.000 0.000 -0.029 -0.008 0.000 0.000 0.000 0.017 -0.076 0.000 -1.283 -0.011 0.000 1.297 -0.003 0.000 0.000 -0.027 0.014 0.005 0.030 -0.011 0.000 -0.011 -1.283 0.000 -0.003 1.291 0.000 0.000 0.016 0.009 0.009 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.008 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.001 0.000 0.034 -0.021 0.000 -0.027 0.016 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.000 0.000 -0.013 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.006 -0.007 0.000 0.005 0.009 0.000 0.000 -0.002 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3003904 Edisp (eV): -12.77154 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.56401 1163.56401 1163.56401 Ewald -5521.39932 -8371.45935 -7238.43404 -0.00000 0.00000 378.16727 Hartree 5754.09237 3853.27764 4357.09776 0.00000 0.00003 249.49311 E(xc) -2509.87438 -2514.28880 -2510.75824 0.00014 0.00003 1.24516 Local -8530.92778 -3985.69545 -5407.25585 0.00179 -0.00002 -604.66290 n-local -688.68047 -697.57058 -688.16726 -0.01476 -0.00057 -1.97157 augment 157.54779 170.53944 155.69724 -0.00112 -0.00019 -0.53032 Kinetic 10189.65162 10396.56094 10182.68238 0.06369 0.00158 -22.36763 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.93880 -15.06970 -13.71983 -0.00000 0.00000 0.38848 ------------------------------------------------------------------------------------- Total 0.03504 -0.14184 0.70617 0.00000 0.00000 -0.23841 in kB 0.03783 -0.15314 0.76240 0.00000 0.00000 -0.25739 external pressure = 0.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.00 direct lattice vectors reciprocal lattice vectors 19.773674511 0.000000000 -0.084669168 0.050591944 -0.062727375 0.004589968 9.886837255 7.971001446 -0.042334584 0.000000000 0.125454751 0.000000000 -0.854538566 0.000000000 9.418968492 0.000454782 0.000000000 0.106209998 length of vectors 19.773855783 12.699929417 9.457653177 0.080717633 0.125454751 0.106210972 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.129E+03 0.144E-04 0.467E+02 0.129E+03 0.221E-11 -.472E+02 0.685E+00 0.000E+00 0.469E+00 -.519E-02 -.453E-06 0.544E-04 0.129E+03 -.144E-04 -.467E+02 -.129E+03 0.992E-11 0.472E+02 -.685E+00 0.000E+00 -.469E+00 0.519E-02 0.453E-06 -.544E-04 -.134E+03 0.262E-06 0.602E+02 0.133E+03 0.193E-10 -.601E+02 0.430E+00 -.847E-21 -.614E-01 0.193E-02 0.355E-06 0.241E-02 0.134E+03 -.262E-06 -.602E+02 -.133E+03 -.119E-10 0.601E+02 -.430E+00 0.847E-21 0.614E-01 -.193E-02 -.355E-06 -.241E-02 -.389E+02 -.762E+02 -.655E+02 0.384E+02 0.756E+02 0.660E+02 0.419E+00 0.591E+00 -.416E+00 -.514E-02 0.250E-02 -.410E-02 0.389E+02 -.762E+02 0.655E+02 -.384E+02 0.756E+02 -.660E+02 -.419E+00 0.591E+00 0.416E+00 0.514E-02 0.250E-02 0.410E-02 0.389E+02 0.762E+02 0.655E+02 -.384E+02 -.756E+02 -.660E+02 -.419E+00 -.591E+00 0.416E+00 0.514E-02 -.250E-02 0.410E-02 -.389E+02 0.762E+02 -.655E+02 0.384E+02 -.756E+02 0.660E+02 0.419E+00 -.591E+00 -.416E+00 -.514E-02 -.250E-02 -.410E-02 -.688E-12 0.140E-13 -.223E-11 0.257E-11 -.733E-11 -.378E-11 0.189E-28 0.000E+00 0.101E-27 -.758E-12 -.180E-12 0.377E-12 0.259E-13 0.882E-13 0.200E-13 -.486E-12 -.272E-11 0.313E-12 0.126E-28 0.000E+00 0.101E-27 0.180E-12 -.112E-12 -.615E-12 -.754E-13 -.139E-13 -.241E-13 0.934E-12 -.876E-12 -.401E-12 -.101E-27 0.000E+00 0.000E+00 0.162E-12 -.694E-12 0.964E-12 -.545E-12 -.397E-12 0.188E-11 0.889E-13 0.145E-12 -.534E-12 0.252E-28 0.000E+00 0.000E+00 0.612E-12 0.225E-12 0.841E-13 -.989E+00 0.990E+00 0.124E+01 0.936E+00 -.896E+00 -.149E+01 0.366E-01 -.650E-01 0.281E+00 -.514E-03 0.786E-03 0.478E-03 0.989E+00 0.990E+00 -.124E+01 -.936E+00 -.896E+00 0.149E+01 -.366E-01 -.650E-01 -.281E+00 0.514E-03 0.786E-03 -.478E-03 0.989E+00 -.990E+00 -.124E+01 -.936E+00 0.896E+00 0.149E+01 -.366E-01 0.650E-01 -.281E+00 0.514E-03 -.786E-03 -.478E-03 -.989E+00 -.990E+00 0.124E+01 0.936E+00 0.896E+00 -.149E+01 0.366E-01 0.650E-01 0.281E+00 -.514E-03 -.786E-03 0.478E-03 -.529E+02 0.206E+01 -.346E+01 0.519E+02 -.369E+01 0.402E+01 0.104E+01 0.167E+01 -.565E+00 -.554E-03 0.727E-03 0.220E-02 0.529E+02 0.206E+01 0.346E+01 -.519E+02 -.369E+01 -.402E+01 -.104E+01 0.167E+01 0.565E+00 0.554E-03 0.727E-03 -.220E-02 0.529E+02 -.206E+01 0.346E+01 -.519E+02 0.369E+01 -.402E+01 -.104E+01 -.167E+01 0.565E+00 0.554E-03 -.727E-03 -.220E-02 -.529E+02 -.206E+01 -.346E+01 0.519E+02 0.369E+01 0.402E+01 0.104E+01 -.167E+01 -.565E+00 -.554E-03 -.727E-03 0.220E-02 0.522E+02 0.456E+01 0.103E+02 -.548E+02 -.308E+01 -.104E+02 0.252E+01 -.154E+01 0.132E+00 0.390E-02 0.329E-02 0.150E-02 -.522E+02 0.456E+01 -.103E+02 0.548E+02 -.308E+01 0.104E+02 -.252E+01 -.154E+01 -.132E+00 -.390E-02 0.329E-02 -.150E-02 -.522E+02 -.456E+01 -.103E+02 0.548E+02 0.308E+01 0.104E+02 -.252E+01 0.154E+01 -.132E+00 -.390E-02 -.329E-02 -.150E-02 0.522E+02 -.456E+01 0.103E+02 -.548E+02 0.308E+01 -.104E+02 0.252E+01 0.154E+01 0.132E+00 0.390E-02 -.329E-02 0.150E-02 0.114E+02 -.602E-05 -.487E+02 -.118E+02 0.658E-11 0.490E+02 0.325E+00 0.000E+00 -.270E+00 0.944E-03 0.313E-06 0.329E-02 -.114E+02 0.602E-05 0.487E+02 0.118E+02 -.708E-11 -.490E+02 -.325E+00 0.000E+00 0.270E+00 -.944E-03 -.313E-06 -.329E-02 0.329E+02 -.908E-05 0.674E+02 -.335E+02 0.132E-10 -.679E+02 0.603E+00 0.000E+00 0.567E+00 0.159E-02 0.283E-06 0.256E-02 -.329E+02 0.908E-05 -.674E+02 0.335E+02 -.141E-10 0.679E+02 -.603E+00 0.000E+00 -.567E+00 -.159E-02 -.283E-06 -.256E-02 0.146E+02 -.769E+02 0.298E+02 -.149E+02 0.770E+02 -.301E+02 0.346E+00 -.632E-01 0.306E+00 -.375E-02 -.572E-03 -.692E-03 -.146E+02 -.769E+02 -.298E+02 0.149E+02 0.770E+02 0.301E+02 -.346E+00 -.632E-01 -.306E+00 0.375E-02 -.572E-03 0.692E-03 -.146E+02 0.769E+02 -.298E+02 0.149E+02 -.770E+02 0.301E+02 -.346E+00 0.632E-01 -.306E+00 0.375E-02 0.572E-03 0.692E-03 0.146E+02 0.769E+02 0.298E+02 -.149E+02 -.770E+02 -.301E+02 0.346E+00 0.632E-01 0.306E+00 -.375E-02 0.572E-03 -.692E-03 0.224E+02 -.217E+03 0.971E+02 -.326E+02 0.253E+03 -.116E+03 0.103E+02 -.358E+02 0.193E+02 -.234E-02 0.236E-03 -.299E-03 -.224E+02 -.217E+03 -.971E+02 0.326E+02 0.253E+03 0.116E+03 -.103E+02 -.358E+02 -.193E+02 0.234E-02 0.236E-03 0.299E-03 -.224E+02 0.217E+03 -.971E+02 0.326E+02 -.253E+03 0.116E+03 -.103E+02 0.358E+02 -.193E+02 0.234E-02 -.236E-03 0.299E-03 0.224E+02 0.217E+03 0.971E+02 -.326E+02 -.253E+03 -.116E+03 0.103E+02 0.358E+02 0.193E+02 -.234E-02 -.236E-03 -.299E-03 0.949E+01 0.228E+03 0.109E+03 -.177E+02 -.264E+03 -.131E+03 0.828E+01 0.366E+02 0.217E+02 -.291E-02 -.477E-04 0.239E-02 -.949E+01 0.228E+03 -.109E+03 0.177E+02 -.264E+03 0.131E+03 -.828E+01 0.366E+02 -.217E+02 0.291E-02 -.474E-04 -.239E-02 -.949E+01 -.228E+03 -.109E+03 0.177E+02 0.264E+03 0.131E+03 -.828E+01 -.366E+02 -.217E+02 0.291E-02 0.477E-04 -.239E-02 0.949E+01 -.228E+03 0.109E+03 -.177E+02 0.264E+03 -.131E+03 0.828E+01 -.366E+02 0.217E+02 -.291E-02 0.474E-04 0.239E-02 0.371E+02 0.569E+01 -.231E+03 -.515E+02 -.618E+01 0.272E+03 0.145E+02 0.450E+00 -.413E+02 -.937E-03 0.243E-02 0.778E-03 -.371E+02 0.569E+01 0.231E+03 0.515E+02 -.618E+01 -.272E+03 -.145E+02 0.450E+00 0.413E+02 0.937E-03 0.243E-02 -.778E-03 -.371E+02 -.569E+01 0.231E+03 0.515E+02 0.618E+01 -.272E+03 -.145E+02 -.450E+00 0.413E+02 0.937E-03 -.243E-02 -.778E-03 0.371E+02 -.569E+01 -.231E+03 -.515E+02 0.618E+01 0.272E+03 0.145E+02 -.450E+00 -.413E+02 -.937E-03 -.243E-02 0.778E-03 -.115E+02 -.198E+03 0.108E+03 0.299E+01 0.232E+03 -.126E+03 0.861E+01 -.339E+02 0.182E+02 -.349E-02 0.226E-02 0.772E-05 0.115E+02 -.198E+03 -.108E+03 -.299E+01 0.232E+03 0.126E+03 -.861E+01 -.339E+02 -.182E+02 0.349E-02 0.226E-02 -.764E-05 0.115E+02 0.198E+03 -.108E+03 -.299E+01 -.232E+03 0.126E+03 -.861E+01 0.339E+02 -.182E+02 0.349E-02 -.226E-02 -.772E-05 -.115E+02 0.198E+03 0.108E+03 0.299E+01 -.232E+03 -.126E+03 0.861E+01 0.339E+02 0.182E+02 -.349E-02 -.226E-02 0.764E-05 0.128E+02 0.196E+03 0.106E+03 -.237E+02 -.228E+03 -.123E+03 0.109E+02 0.319E+02 0.169E+02 0.172E-03 -.737E-03 0.194E-02 -.128E+02 0.196E+03 -.106E+03 0.237E+02 -.228E+03 0.123E+03 -.109E+02 0.319E+02 -.169E+02 -.172E-03 -.737E-03 -.194E-02 -.128E+02 -.196E+03 -.106E+03 0.237E+02 0.228E+03 0.123E+03 -.109E+02 -.319E+02 -.169E+02 -.172E-03 0.737E-03 -.194E-02 0.128E+02 -.196E+03 0.106E+03 -.237E+02 0.228E+03 -.123E+03 0.109E+02 -.319E+02 0.169E+02 0.172E-03 0.737E-03 0.194E-02 0.249E+02 0.105E+01 -.222E+03 -.374E+02 -.560E+00 0.262E+03 0.125E+02 -.470E+00 -.395E+02 -.131E-02 0.186E-02 0.337E-02 -.249E+02 0.105E+01 0.222E+03 0.374E+02 -.560E+00 -.262E+03 -.125E+02 -.470E+00 0.395E+02 0.131E-02 0.186E-02 -.337E-02 -.249E+02 -.105E+01 0.222E+03 0.374E+02 0.560E+00 -.262E+03 -.125E+02 0.470E+00 0.395E+02 0.131E-02 -.186E-02 -.337E-02 0.249E+02 -.105E+01 -.222E+03 -.374E+02 0.560E+00 0.262E+03 0.125E+02 0.470E+00 -.395E+02 -.131E-02 -.186E-02 0.337E-02 -.246E+03 -.476E+02 -.134E+02 0.286E+03 0.539E+02 0.177E+02 -.403E+02 -.630E+01 -.429E+01 -.260E-02 0.134E-03 -.407E-02 0.246E+03 -.476E+02 0.134E+02 -.286E+03 0.539E+02 -.177E+02 0.403E+02 -.630E+01 0.429E+01 0.260E-02 0.135E-03 0.407E-02 0.246E+03 0.476E+02 0.134E+02 -.286E+03 -.539E+02 -.177E+02 0.403E+02 0.630E+01 0.429E+01 0.260E-02 -.134E-03 0.407E-02 -.246E+03 0.476E+02 -.134E+02 0.286E+03 -.539E+02 0.177E+02 -.403E+02 0.630E+01 -.429E+01 -.260E-02 -.135E-03 -.407E-02 -.276E+03 0.204E+02 0.294E+00 0.323E+03 -.221E+02 0.566E-01 -.473E+02 0.168E+01 -.364E+00 0.278E-02 0.101E-02 0.283E-02 0.276E+03 0.204E+02 -.294E+00 -.323E+03 -.221E+02 -.566E-01 0.473E+02 0.168E+01 0.364E+00 -.278E-02 0.101E-02 -.283E-02 0.276E+03 -.204E+02 -.294E+00 -.323E+03 0.221E+02 -.566E-01 0.473E+02 -.168E+01 0.364E+00 -.278E-02 -.101E-02 -.283E-02 -.276E+03 -.204E+02 0.294E+00 0.323E+03 0.221E+02 0.566E-01 -.473E+02 -.168E+01 -.364E+00 0.278E-02 -.101E-02 0.283E-02 -.827E+01 0.281E-05 -.115E+03 -.666E+01 0.423E-11 0.827E+02 0.149E+02 0.000E+00 0.323E+02 -.831E-02 0.153E-06 0.135E-01 0.827E+01 -.281E-05 0.115E+03 0.666E+01 -.126E-10 -.827E+02 -.149E+02 0.000E+00 -.323E+02 0.831E-02 -.153E-06 -.135E-01 -.154E+00 0.675E-05 -.101E+03 -.428E+01 0.393E-12 0.679E+02 0.444E+01 0.000E+00 0.330E+02 0.125E-02 -.149E-06 -.374E-02 0.154E+00 -.675E-05 0.101E+03 0.428E+01 -.718E-11 -.679E+02 -.444E+01 0.000E+00 -.330E+02 -.125E-02 0.149E-06 0.374E-02 0.222E+02 0.519E+02 -.187E+01 -.272E+02 -.192E+02 -.680E+01 0.507E+01 -.327E+02 0.874E+01 -.424E-02 0.215E-02 -.837E-04 -.222E+02 0.519E+02 0.187E+01 0.272E+02 -.192E+02 0.680E+01 -.507E+01 -.327E+02 -.874E+01 0.424E-02 0.215E-02 0.837E-04 -.222E+02 -.519E+02 0.187E+01 0.272E+02 0.192E+02 0.680E+01 -.507E+01 0.327E+02 -.874E+01 0.424E-02 -.215E-02 0.837E-04 0.222E+02 -.519E+02 -.187E+01 -.272E+02 0.192E+02 -.680E+01 0.507E+01 0.327E+02 0.874E+01 -.424E-02 -.215E-02 -.837E-04 0.202E+02 -.109E+03 0.132E+03 -.575E+02 0.103E+03 -.147E+03 0.373E+02 0.607E+01 0.149E+02 -.319E-02 -.146E-02 0.719E-03 -.202E+02 -.109E+03 -.132E+03 0.575E+02 0.103E+03 0.147E+03 -.373E+02 0.607E+01 -.149E+02 0.319E-02 -.146E-02 -.719E-03 -.202E+02 0.109E+03 -.132E+03 0.575E+02 -.103E+03 0.147E+03 -.373E+02 -.607E+01 -.149E+02 0.319E-02 0.146E-02 -.719E-03 0.202E+02 0.109E+03 0.132E+03 -.575E+02 -.103E+03 -.147E+03 0.373E+02 -.607E+01 0.149E+02 -.319E-02 0.146E-02 0.719E-03 0.240E+02 0.105E+03 0.100E+03 -.603E+02 -.920E+02 -.101E+03 0.363E+02 -.130E+02 0.100E+01 0.496E-02 0.416E-02 -.495E-02 -.240E+02 0.105E+03 -.100E+03 0.603E+02 -.920E+02 0.101E+03 -.363E+02 -.130E+02 -.100E+01 -.496E-02 0.416E-02 0.495E-02 -.240E+02 -.105E+03 -.100E+03 0.603E+02 0.920E+02 0.101E+03 -.363E+02 0.130E+02 -.100E+01 -.496E-02 -.416E-02 0.495E-02 0.240E+02 -.105E+03 0.100E+03 -.603E+02 0.920E+02 -.101E+03 0.363E+02 0.130E+02 0.100E+01 0.496E-02 -.416E-02 -.495E-02 -.211E+02 0.328E+02 -.260E+02 0.434E+02 -.113E+02 0.385E+02 -.223E+02 -.215E+02 -.124E+02 0.328E-02 -.176E-02 0.478E-02 0.211E+02 0.328E+02 0.260E+02 -.434E+02 -.113E+02 -.385E+02 0.223E+02 -.215E+02 0.124E+02 -.328E-02 -.176E-02 -.478E-02 0.211E+02 -.328E+02 0.260E+02 -.434E+02 0.113E+02 -.385E+02 0.223E+02 0.215E+02 0.124E+02 -.328E-02 0.176E-02 -.478E-02 -.211E+02 -.328E+02 -.260E+02 0.434E+02 0.113E+02 0.385E+02 -.223E+02 0.215E+02 -.124E+02 0.328E-02 0.176E-02 0.478E-02 0.302E+02 0.533E-05 -.522E+02 -.582E+02 -.755E-11 0.292E+02 0.281E+02 -.271E-19 0.229E+02 -.231E-02 -.280E-06 -.211E-02 -.302E+02 -.533E-05 0.522E+02 0.582E+02 0.107E-10 -.292E+02 -.281E+02 0.271E-19 -.229E+02 0.231E-02 0.280E-06 0.211E-02 -.736E+02 0.120E-05 -.339E+02 0.816E+02 0.881E-12 0.353E+02 -.794E+01 0.000E+00 -.128E+01 -.414E-03 -.180E-10 0.723E-03 0.736E+02 -.120E-05 0.339E+02 -.816E+02 -.179E-11 -.353E+02 0.794E+01 0.000E+00 0.128E+01 0.414E-03 0.179E-10 -.723E-03 0.300E+02 -.312E-07 -.929E+02 -.339E+02 0.175E-11 0.101E+03 0.384E+01 0.339E-20 -.764E+01 0.845E-04 0.535E-07 -.330E-03 -.300E+02 0.312E-07 0.929E+02 0.339E+02 -.261E-11 -.101E+03 -.384E+01 -.339E-20 0.764E+01 -.845E-04 -.535E-07 0.330E-03 -.538E+02 -.277E-05 -.364E+02 0.605E+02 -.607E-12 0.393E+02 -.676E+01 0.000E+00 -.281E+01 -.139E-03 -.300E-07 -.340E-03 0.538E+02 0.277E-05 0.364E+02 -.605E+02 0.588E-12 -.393E+02 0.676E+01 0.000E+00 0.281E+01 0.139E-03 0.300E-07 0.340E-03 0.475E+02 0.120E-05 -.879E+02 -.526E+02 0.466E-12 0.947E+02 0.512E+01 0.000E+00 -.669E+01 0.108E-03 -.236E-07 -.178E-03 -.475E+02 -.120E-05 0.879E+02 0.526E+02 -.766E-12 -.947E+02 -.512E+01 0.000E+00 0.669E+01 -.108E-03 0.236E-07 0.178E-03 -.350E+02 0.293E+02 -.481E+02 0.394E+02 -.315E+02 0.533E+02 -.434E+01 0.211E+01 -.514E+01 -.487E-04 0.275E-03 -.356E-03 0.350E+02 0.293E+02 0.481E+02 -.394E+02 -.315E+02 -.533E+02 0.434E+01 0.211E+01 0.514E+01 0.487E-04 0.275E-03 0.356E-03 0.350E+02 -.293E+02 0.481E+02 -.394E+02 0.315E+02 -.533E+02 0.434E+01 -.211E+01 0.514E+01 0.487E-04 -.275E-03 0.356E-03 -.350E+02 -.293E+02 -.481E+02 0.394E+02 0.315E+02 0.533E+02 -.434E+01 -.211E+01 -.514E+01 -.487E-04 -.275E-03 -.356E-03 0.403E+02 0.644E+02 0.222E+02 -.445E+02 -.705E+02 -.243E+02 0.419E+01 0.602E+01 0.219E+01 -.198E-03 0.459E-03 -.203E-03 -.403E+02 0.644E+02 -.222E+02 0.445E+02 -.705E+02 0.243E+02 -.419E+01 0.602E+01 -.219E+01 0.198E-03 0.459E-03 0.203E-03 -.403E+02 -.644E+02 -.222E+02 0.445E+02 0.705E+02 0.243E+02 -.419E+01 -.602E+01 -.219E+01 0.198E-03 -.459E-03 0.203E-03 0.403E+02 -.644E+02 0.222E+02 -.445E+02 0.705E+02 -.243E+02 0.419E+01 -.602E+01 0.219E+01 -.198E-03 -.459E-03 -.203E-03 -.615E+02 -.162E+02 0.486E+02 0.684E+02 0.155E+02 -.527E+02 -.681E+01 0.789E+00 0.417E+01 -.467E-03 0.227E-04 -.870E-04 0.615E+02 -.162E+02 -.486E+02 -.684E+02 0.155E+02 0.527E+02 0.681E+01 0.789E+00 -.417E+01 0.467E-03 0.228E-04 0.869E-04 0.615E+02 0.162E+02 -.486E+02 -.684E+02 -.155E+02 0.527E+02 0.681E+01 -.789E+00 -.417E+01 0.467E-03 -.227E-04 0.870E-04 -.615E+02 0.162E+02 0.486E+02 0.684E+02 -.155E+02 -.527E+02 -.681E+01 -.789E+00 0.417E+01 -.467E-03 -.228E-04 -.869E-04 -.261E+02 -.479E+02 -.245E+02 0.280E+02 0.517E+02 0.312E+02 -.198E+01 -.377E+01 -.668E+01 -.515E-03 0.355E-04 0.298E-03 0.261E+02 -.479E+02 0.245E+02 -.280E+02 0.517E+02 -.312E+02 0.198E+01 -.377E+01 0.668E+01 0.516E-03 0.355E-04 -.298E-03 0.261E+02 0.479E+02 0.245E+02 -.280E+02 -.517E+02 -.312E+02 0.198E+01 0.377E+01 0.668E+01 0.515E-03 -.355E-04 -.298E-03 -.261E+02 0.479E+02 -.245E+02 0.280E+02 -.517E+02 0.312E+02 -.198E+01 0.377E+01 -.668E+01 -.516E-03 -.355E-04 0.298E-03 -.486E+02 0.268E+02 0.658E+02 0.538E+02 -.271E+02 -.723E+02 -.519E+01 0.291E+00 0.656E+01 -.326E-03 0.506E-03 0.107E-03 0.486E+02 0.268E+02 -.658E+02 -.538E+02 -.271E+02 0.723E+02 0.519E+01 0.291E+00 -.656E+01 0.327E-03 0.506E-03 -.107E-03 0.486E+02 -.268E+02 -.658E+02 -.538E+02 0.271E+02 0.723E+02 0.519E+01 -.291E+00 -.656E+01 0.326E-03 -.506E-03 -.107E-03 -.486E+02 -.268E+02 0.658E+02 0.538E+02 0.271E+02 -.723E+02 -.519E+01 -.291E+00 0.656E+01 -.327E-03 -.506E-03 0.107E-03 -.330E+02 0.526E+02 -.236E+02 0.360E+02 -.569E+02 0.298E+02 -.302E+01 0.425E+01 -.613E+01 -.890E-04 0.426E-03 -.631E-03 0.330E+02 0.526E+02 0.236E+02 -.360E+02 -.569E+02 -.298E+02 0.302E+01 0.425E+01 0.613E+01 0.890E-04 0.426E-03 0.631E-03 0.330E+02 -.526E+02 0.236E+02 -.360E+02 0.569E+02 -.298E+02 0.302E+01 -.425E+01 0.613E+01 0.890E-04 -.426E-03 0.631E-03 -.330E+02 -.526E+02 -.236E+02 0.360E+02 0.569E+02 0.298E+02 -.302E+01 -.425E+01 -.613E+01 -.890E-04 -.426E-03 -.631E-03 -.338E+00 0.809E+02 -.298E+01 0.790E+00 -.887E+02 0.240E+01 -.465E+00 0.772E+01 0.569E+00 0.288E-03 0.285E-03 0.422E-03 0.338E+00 0.809E+02 0.298E+01 -.790E+00 -.887E+02 -.240E+01 0.465E+00 0.772E+01 -.569E+00 -.288E-03 0.285E-03 -.422E-03 0.338E+00 -.809E+02 0.298E+01 -.790E+00 0.887E+02 -.240E+01 0.465E+00 -.772E+01 -.569E+00 -.288E-03 -.285E-03 -.422E-03 -.338E+00 -.809E+02 -.298E+01 0.790E+00 0.887E+02 0.240E+01 -.465E+00 -.772E+01 0.569E+00 0.288E-03 -.285E-03 0.422E-03 0.446E+02 -.134E+02 0.217E+02 -.513E+02 0.153E+02 -.255E+02 0.671E+01 -.199E+01 0.375E+01 -.194E-03 0.183E-03 0.431E-03 -.446E+02 -.134E+02 -.217E+02 0.513E+02 0.153E+02 0.255E+02 -.671E+01 -.199E+01 -.375E+01 0.194E-03 0.183E-03 -.431E-03 -.446E+02 0.134E+02 -.217E+02 0.513E+02 -.153E+02 0.255E+02 -.671E+01 0.199E+01 -.375E+01 0.194E-03 -.183E-03 -.431E-03 0.446E+02 0.134E+02 0.217E+02 -.513E+02 -.153E+02 -.255E+02 0.671E+01 0.199E+01 0.375E+01 -.194E-03 -.183E-03 0.431E-03 -.599E+02 -.994E-07 0.147E+02 0.670E+02 -.130E-11 -.171E+02 -.705E+01 0.000E+00 0.238E+01 -.928E-03 -.514E-07 -.301E-03 0.599E+02 0.994E-07 -.147E+02 -.670E+02 0.200E-11 0.171E+02 0.705E+01 0.000E+00 -.238E+01 0.928E-03 0.514E-07 0.301E-03 0.124E+02 0.480E-06 -.797E+02 -.128E+02 -.120E-11 0.880E+02 0.417E+00 0.000E+00 -.817E+01 -.511E-03 -.378E-07 -.649E-03 -.124E+02 -.480E-06 0.797E+02 0.128E+02 0.183E-11 -.880E+02 -.417E+00 0.000E+00 0.817E+01 0.511E-03 0.378E-07 0.649E-03 ----------------------------------------------------------------------------------------------- -.441E-10 -.452E-10 -.191E-09 0.391E-12 -.519E-12 -.625E-12 -.355E-14 -.160E-13 0.124E-13 -.127E-10 0.872E-12 -.194E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41532 0.00000 3.92355 0.006262 -0.000000 0.014396 5.50382 0.00000 5.41075 -0.006262 -0.000000 -0.014396 2.95948 0.00000 8.68494 0.017001 -0.000000 -0.010851 15.95966 0.00000 0.64936 -0.017001 -0.000000 0.010851 22.90286 4.96035 7.82281 0.005065 -0.022287 0.018991 15.78995 4.96035 1.42682 -0.005065 -0.022287 -0.018991 5.90311 3.01065 1.46916 -0.005065 0.022287 -0.018991 13.01603 3.01065 7.86514 0.005065 0.022287 0.018991 9.45957 0.00000 4.66715 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.51615 3.98550 4.68832 0.000000 -0.000000 0.000000 14.40299 3.98550 4.64598 0.000000 -0.000000 0.000000 19.59496 4.00709 2.23514 -0.018926 0.013558 0.037975 19.09785 4.00709 7.01449 0.018926 0.013558 -0.037975 9.21102 3.96391 7.05683 0.018926 -0.013558 -0.037975 9.70812 3.96391 2.27747 -0.018926 -0.013558 0.037975 21.23588 5.26533 4.75807 0.004305 0.032047 0.019428 17.45693 5.26533 4.49156 -0.004305 0.032047 -0.019428 7.57009 2.70567 4.53389 -0.004305 -0.032047 -0.019428 11.34905 2.70567 4.80041 0.004305 -0.032047 0.019428 16.99035 2.73628 9.24292 -0.033467 -0.063246 -0.009097 21.70246 2.73628 0.00671 0.033467 -0.063246 0.009097 11.81562 5.23473 0.04904 0.033467 0.063246 0.009097 7.10351 5.23473 9.28526 -0.033467 0.063246 -0.009097 3.94700 0.00000 2.49769 -0.034586 -0.000000 -0.011019 14.97214 0.00000 6.83661 0.034586 -0.000000 0.011019 2.20215 0.00000 5.57384 0.017735 -0.000000 0.044629 16.71698 0.00000 3.76046 -0.017735 -0.000000 -0.044629 23.31705 6.18026 1.22028 0.003422 -0.002536 -0.001925 15.37576 6.18026 8.02935 -0.003422 -0.002536 0.001925 5.48892 1.79074 8.07168 -0.003422 0.002536 0.001925 13.43022 1.79074 1.26262 0.003422 0.002536 -0.001925 20.37418 3.87018 8.58862 -0.011063 0.003504 -0.036941 18.31863 3.87018 0.66101 0.011063 0.003504 0.036941 8.43179 4.10082 0.70335 0.011063 -0.003504 0.036941 10.48734 4.10082 8.63095 -0.011063 -0.003504 -0.036941 20.83552 4.13736 3.88742 -0.009240 0.002017 0.040022 17.85729 4.13736 5.36221 0.009240 0.002017 -0.040022 7.97045 3.83364 5.40454 0.009240 -0.002017 -0.040022 10.94869 3.83364 3.92976 -0.009240 -0.002017 0.040022 20.64720 5.11438 6.10303 -0.012383 -0.028808 -0.043130 18.04561 5.11438 3.14660 0.012383 -0.028808 0.043130 8.15877 2.85662 3.18893 0.012383 0.028808 0.043130 10.76037 2.85662 6.14537 -0.012383 0.028808 -0.043130 20.79675 6.56033 4.13377 0.019060 -0.004366 0.047909 17.89606 6.56033 5.11586 -0.019060 -0.004366 -0.047909 8.00922 1.41068 5.15819 -0.019060 0.004366 -0.047909 10.90992 1.41068 4.17611 0.019060 0.004366 0.047909 20.32142 1.44844 8.83284 0.009001 0.013609 -0.017619 18.37139 1.44844 0.41679 -0.009001 0.013609 0.017619 8.48455 6.52256 0.45913 -0.009001 -0.013609 0.017619 10.43459 6.52256 8.87517 0.009001 -0.013609 -0.017619 21.17546 2.91374 1.39030 0.013393 0.007373 -0.002526 17.51735 2.91374 7.85933 -0.013393 0.007373 0.002526 7.63051 5.05726 7.90166 -0.013393 -0.007373 0.002526 11.28862 5.05726 1.43264 0.013393 -0.007373 -0.002526 22.72136 5.33507 4.87519 0.045640 0.018482 -0.007329 15.97145 5.33507 4.37444 -0.045640 0.018482 0.007329 6.08461 2.63593 4.41677 -0.045640 -0.018482 0.007329 12.83452 2.63593 4.91753 0.045640 -0.018482 -0.007329 3.39857 2.68012 0.09222 -0.052136 -0.003797 0.022273 15.52056 2.68012 9.24207 0.052136 -0.003797 -0.022273 25.40740 5.29088 9.19974 0.052136 0.003797 -0.022273 13.28541 5.29088 0.04989 -0.052136 0.003797 0.022273 0.78104 0.00000 1.93046 -0.056896 -0.000000 -0.130156 18.13810 0.00000 7.40384 0.056896 -0.000000 0.130156 9.98457 0.00000 6.61764 0.008143 -0.000000 0.002720 8.93456 0.00000 2.71666 -0.008143 -0.000000 -0.002720 3.57002 2.71869 6.02426 0.045641 0.062229 0.040048 15.34912 2.71869 3.31004 -0.045641 0.062229 -0.040048 25.23596 5.25231 3.26771 -0.045641 -0.062229 -0.040048 13.45685 5.25231 5.98192 0.045641 -0.062229 0.040048 20.31561 5.80653 1.48274 -0.059850 -0.000413 0.034946 18.37720 5.80653 7.76689 0.059850 -0.000413 -0.034946 8.49037 2.16447 7.80923 0.059850 0.000413 -0.034946 10.42877 2.16447 1.52507 -0.059850 0.000413 0.034946 19.78027 2.21999 6.19439 -0.049435 0.042740 -0.032883 18.91255 2.21999 3.05524 0.049435 0.042740 0.032883 9.02571 5.75101 3.09758 0.049435 -0.042740 0.032883 9.89343 5.75101 6.23672 -0.049435 -0.042740 -0.032883 3.62689 3.00487 3.13271 -0.035589 0.004016 -0.012137 15.29225 3.00487 6.20159 0.035589 0.004016 0.012137 25.17908 4.96613 6.15925 0.035589 -0.004016 0.012137 13.51373 4.96613 3.09038 -0.035589 -0.004016 -0.012137 12.20341 0.00000 7.94180 0.046375 -0.000000 -0.084761 6.71573 0.00000 1.39250 -0.046375 -0.000000 0.084761 1.74800 0.00000 2.10189 0.063284 -0.000000 -0.000519 17.17113 0.00000 7.23241 -0.063284 -0.000000 0.000519 0.35697 0.00000 2.80188 -0.090458 -0.000000 0.137335 18.56217 0.00000 6.53242 0.090458 -0.000000 -0.137335 10.90140 0.00000 7.01517 -0.011271 -0.000000 0.063627 8.01774 0.00000 2.31913 0.011271 -0.000000 -0.063627 9.39731 0.00000 7.39166 0.001066 -0.000000 -0.018742 9.52183 0.00000 1.94264 -0.001066 -0.000000 0.018742 4.18392 2.39419 6.75160 0.008377 0.022755 0.031931 14.73522 2.39419 2.58270 -0.008377 0.022755 -0.031931 24.62205 5.57681 2.54037 -0.008377 -0.022755 -0.031931 14.07076 5.57681 6.70926 0.008377 -0.022755 0.031931 3.04077 1.92645 5.75100 0.003961 -0.055221 -0.001377 15.87837 1.92645 3.58330 -0.003961 -0.055221 0.001377 25.76520 6.04455 3.54097 -0.003961 0.055221 0.001377 12.92761 6.04455 5.70866 0.003961 0.055221 -0.001377 21.16260 5.71294 0.98957 0.025848 -0.004366 -0.010214 17.53021 5.71294 8.26006 -0.025848 -0.004366 0.010214 7.64337 2.25806 8.30239 -0.025848 0.004366 0.010214 11.27576 2.25806 1.03191 0.025848 0.004366 -0.010214 20.58295 6.27361 2.31029 -0.008858 -0.052821 0.066212 18.10986 6.27361 6.93935 0.008858 -0.052821 -0.066212 8.22302 1.69739 6.98168 0.008858 0.052821 -0.066212 10.69611 1.69739 2.35262 -0.008858 0.052821 0.066212 20.40386 2.18073 5.44546 -0.016395 0.032876 0.003037 18.28895 2.18073 3.80417 0.016395 0.032876 -0.003037 8.40211 5.79027 3.84651 0.016395 -0.032876 -0.003037 10.51703 5.79027 5.48779 -0.016395 -0.032876 0.003037 20.17274 1.69873 6.93122 0.011956 -0.041920 0.016686 18.52007 1.69873 2.31841 -0.011956 -0.041920 -0.016686 8.63323 6.27227 2.36074 -0.011956 0.041920 -0.016686 10.28591 6.27227 6.97356 0.011956 0.041920 0.016686 3.67827 2.02038 3.05477 0.014950 -0.020045 -0.000406 15.24086 2.02038 6.27953 -0.014950 -0.020045 0.000406 25.12770 5.95062 6.23720 -0.014950 0.020045 0.000406 13.56511 5.95062 3.01243 0.014950 0.020045 -0.000406 22.56305 3.23993 2.57933 0.006338 -0.032213 0.024847 16.12976 3.23993 6.67030 -0.006338 -0.032213 -0.024847 6.24292 4.73107 6.71263 -0.006338 0.032213 -0.024847 12.67622 4.73107 2.62167 0.006338 0.032213 0.024847 13.15319 0.00000 7.65125 0.021173 -0.000000 0.004643 5.76595 0.00000 1.68305 -0.021173 -0.000000 -0.004643 12.17780 0.00000 8.92104 0.020716 -0.000000 0.089108 6.74134 0.00000 0.41326 -0.020716 -0.000000 -0.089108 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1215344734 eV energy without entropy= -689.1215344734 energy(sigma->0) = -689.12153447 d Force = 0.2810849E-02[ 0.417E-03, 0.520E-02] d Energy = 0.2661068E-02 0.150E-03 d Force = 0.9952053E+00[ 0.998E+00, 0.992E+00] d Ewald = 0.7887456E+00 0.206E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2374443E-02 (-0.4038727E-01) number of electron 559.9999918 magnetization augmentation part 35.1115750 magnetization free energy = -0.676352372800E+03 energy without entropy= -0.676352372800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.8084400E-03 (-0.8974520E-03) number of electron 559.9999918 magnetization augmentation part 35.1108344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8722 0.8722 free energy = -0.676353181240E+03 energy without entropy= -0.676353181240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.3444116E-04 (-0.1457982E-04) number of electron 559.9999918 magnetization augmentation part 35.1104788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4388 1.0471 1.8305 free energy = -0.676353146799E+03 energy without entropy= -0.676353146799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.5598573E-05 (-0.1186468E-04) number of electron 559.9999918 magnetization augmentation part 35.1102821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3654 2.1400 0.9782 0.9782 free energy = -0.676353141201E+03 energy without entropy= -0.676353141201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.6844202E-06 (-0.1959995E-05) number of electron 559.9999918 magnetization augmentation part 35.1102821 magnetization free energy = -0.676353141885E+03 energy without entropy= -0.676353141885E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2191 2 -35.2191 3 -34.9367 4 -34.9367 5 -34.8003 6 -34.8003 7 -34.8003 8 -34.8003 9 -38.8171 10 -39.0115 11 -38.8157 12 -38.8157 13 -38.8279 14 -38.8279 15 -38.8279 16 -38.8279 17 -94.9637 18 -94.9637 19 -94.9637 20 -94.9637 21 -94.7138 22 -94.7138 23 -94.7138 24 -94.7138 25 -93.7274 26 -93.7274 27 -93.1966 28 -93.1966 29 -93.0398 30 -93.0398 31 -93.0398 32 -93.0398 33 -74.3057 34 -74.3057 35 -74.3057 36 -74.3057 37 -74.4872 38 -74.4872 39 -74.4872 40 -74.4872 41 -74.4486 42 -74.4486 43 -74.4486 44 -74.4486 45 -74.6252 46 -74.6252 47 -74.6252 48 -74.6252 49 -74.4604 50 -74.4604 51 -74.4604 52 -74.4604 53 -74.3689 54 -74.3688 55 -74.3689 56 -74.3688 57 -74.5495 58 -74.5495 59 -74.5495 60 -74.5495 61 -74.0409 62 -74.0409 63 -74.0409 64 -74.0409 65 -74.9979 66 -74.9979 67 -74.6367 68 -74.6367 69 -74.9122 70 -74.9122 71 -74.9122 72 -74.9122 73 -74.7617 74 -74.7617 75 -74.7617 76 -74.7617 77 -75.1275 78 -75.1275 79 -75.1275 80 -75.1275 81 -74.9643 82 -74.9643 83 -74.9643 84 -74.9643 85 -74.9032 86 -74.9032 87 -38.5299 88 -38.5299 89 -38.9009 90 -38.9009 91 -37.7922 92 -37.7922 93 -38.7502 94 -38.7502 95 -38.0633 96 -38.0633 97 -38.0633 98 -38.0633 99 -38.3880 100 -38.3880 101 -38.3880 102 -38.3880 103 -38.2174 104 -38.2175 105 -38.2174 106 -38.2175 107 -38.3602 108 -38.3602 109 -38.3602 110 -38.3602 111 -38.8497 112 -38.8497 113 -38.8497 114 -38.8497 115 -38.6077 116 -38.6077 117 -38.6077 118 -38.6077 119 -38.4667 120 -38.4666 121 -38.4667 122 -38.4666 123 -38.2696 124 -38.2695 125 -38.2696 126 -38.2695 127 -38.3926 128 -38.3926 129 -38.5640 130 -38.5640 E-fermi : -0.0084 XC(G=0): -8.6859 alpha+bet : -7.9386 Fermi energy: -0.0083596555 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9448 2.00000 2 -27.9448 2.00000 3 -27.6772 2.00000 4 -27.6771 2.00000 5 -27.5373 2.00000 6 -27.5372 2.00000 7 -27.5317 2.00000 8 -27.5316 2.00000 9 -23.4133 2.00000 10 -23.4036 2.00000 11 -23.3453 2.00000 12 -23.3419 2.00000 13 -23.1411 2.00000 14 -23.1356 2.00000 15 -23.0798 2.00000 16 -23.0752 2.00000 17 -19.8988 2.00000 18 -19.8586 2.00000 19 -19.8484 2.00000 20 -19.8056 2.00000 21 -19.7774 2.00000 22 -19.7528 2.00000 23 -19.7415 2.00000 24 -19.7398 2.00000 25 -19.6648 2.00000 26 -19.6526 2.00000 27 -19.6525 2.00000 28 -19.6410 2.00000 29 -19.5584 2.00000 30 -19.5529 2.00000 31 -19.5505 2.00000 32 -19.5486 2.00000 33 -19.5281 2.00000 34 -19.5242 2.00000 35 -19.4855 2.00000 36 -19.4776 2.00000 37 -19.2609 2.00000 38 -19.2123 2.00000 39 -19.1827 2.00000 40 -19.1799 2.00000 41 -19.1748 2.00000 42 -19.1662 2.00000 43 -19.1626 2.00000 44 -19.1504 2.00000 45 -19.1478 2.00000 46 -19.1366 2.00000 47 -19.0759 2.00000 48 -19.0597 2.00000 49 -19.0591 2.00000 50 -19.0087 2.00000 51 -18.9858 2.00000 52 -18.9492 2.00000 53 -18.9459 2.00000 54 -18.9381 2.00000 55 -18.9045 2.00000 56 -18.8909 2.00000 57 -18.8885 2.00000 58 -18.8837 2.00000 59 -18.8397 2.00000 60 -18.8167 2.00000 61 -18.7807 2.00000 62 -18.7561 2.00000 63 -13.3970 2.00000 64 -13.3953 2.00000 65 -12.8226 2.00000 66 -12.8161 2.00000 67 -12.7762 2.00000 68 -12.7724 2.00000 69 -12.6742 2.00000 70 -12.6715 2.00000 71 -11.4646 2.00000 72 -11.4645 2.00000 73 -11.4497 2.00000 74 -11.4474 2.00000 75 -11.4168 2.00000 76 -11.4168 2.00000 77 -11.2134 2.00000 78 -11.2115 2.00000 79 -11.1852 2.00000 80 -11.1807 2.00000 81 -11.1710 2.00000 82 -11.1706 2.00000 83 -11.1189 2.00000 84 -11.1083 2.00000 85 -11.0917 2.00000 86 -11.0843 2.00000 87 -11.0564 2.00000 88 -11.0540 2.00000 89 -11.0374 2.00000 90 -11.0312 2.00000 91 -11.0309 2.00000 92 -11.0278 2.00000 93 -11.0172 2.00000 94 -11.0160 2.00000 95 -9.4347 2.00000 96 -9.2632 2.00000 97 -9.2371 2.00000 98 -9.0839 2.00000 99 -9.0607 2.00000 100 -8.8411 2.00000 101 -8.8351 2.00000 102 -8.6811 2.00000 103 -7.9716 2.00000 104 -7.8038 2.00000 105 -7.7977 2.00000 106 -7.7067 2.00000 107 -7.6708 2.00000 108 -7.6648 2.00000 109 -7.6262 2.00000 110 -7.5956 2.00000 111 -7.5824 2.00000 112 -7.4966 2.00000 113 -7.4898 2.00000 114 -7.4662 2.00000 115 -7.4229 2.00000 116 -7.4180 2.00000 117 -7.3931 2.00000 118 -7.3540 2.00000 119 -7.3167 2.00000 120 -7.3038 2.00000 121 -7.2718 2.00000 122 -7.2174 2.00000 123 -7.1632 2.00000 124 -7.0480 2.00000 125 -7.0054 2.00000 126 -6.9683 2.00000 127 -6.9544 2.00000 128 -6.8631 2.00000 129 -6.7602 2.00000 130 -6.7386 2.00000 131 -6.6419 2.00000 132 -6.6348 2.00000 133 -6.6197 2.00000 134 -6.5700 2.00000 135 -6.5538 2.00000 136 -6.4696 2.00000 137 -6.3650 2.00000 138 -6.3636 2.00000 139 -6.3300 2.00000 140 -6.2214 2.00000 141 -6.2210 2.00000 142 -6.1977 2.00000 143 -6.0758 2.00000 144 -6.0684 2.00000 145 -5.9539 2.00000 146 -5.9508 2.00000 147 -5.7558 2.00000 148 -5.7177 2.00000 149 -5.3338 2.00000 150 -5.2815 2.00000 151 -5.1772 2.00000 152 -5.1599 2.00000 153 -4.9232 2.00000 154 -4.8649 2.00000 155 -4.8592 2.00000 156 -4.8167 2.00000 157 -4.7710 2.00000 158 -4.6475 2.00000 159 -4.5495 2.00000 160 -4.5430 2.00000 161 -4.5259 2.00000 162 -4.4329 2.00000 163 -4.4231 2.00000 164 -4.3521 2.00000 165 -4.3265 2.00000 166 -4.2875 2.00000 167 -4.1332 2.00000 168 -4.1172 2.00000 169 -3.7772 2.00000 170 -3.7474 2.00000 171 -3.7301 2.00000 172 -3.6491 2.00000 173 -3.6160 2.00000 174 -3.5857 2.00000 175 -3.5196 2.00000 176 -3.4957 2.00000 177 -3.4472 2.00000 178 -3.4339 2.00000 179 -3.3908 2.00000 180 -3.3389 2.00000 181 -3.2642 2.00000 182 -3.2556 2.00000 183 -3.2503 2.00000 184 -3.2289 2.00000 185 -3.1815 2.00000 186 -3.1678 2.00000 187 -3.1406 2.00000 188 -3.1174 2.00000 189 -3.1106 2.00000 190 -3.0866 2.00000 191 -3.0300 2.00000 192 -2.9889 2.00000 193 -2.9606 2.00000 194 -2.9389 2.00000 195 -2.9045 2.00000 196 -2.8446 2.00000 197 -2.8390 2.00000 198 -2.8195 2.00000 199 -2.8173 2.00000 200 -2.7516 2.00000 201 -2.7349 2.00000 202 -2.6492 2.00000 203 -2.5926 2.00000 204 -2.5820 2.00000 205 -2.5563 2.00000 206 -2.5454 2.00000 207 -2.5224 2.00000 208 -2.4863 2.00000 209 -2.4138 2.00000 210 -2.3949 2.00000 211 -2.3102 2.00000 212 -2.2689 2.00000 213 -2.2382 2.00000 214 -2.2163 2.00000 215 -2.1721 2.00000 216 -2.1433 2.00000 217 -2.1209 2.00000 218 -2.1117 2.00000 219 -2.0182 2.00000 220 -1.9901 2.00000 221 -1.9806 2.00000 222 -1.9553 2.00000 223 -1.8850 2.00000 224 -1.7730 2.00000 225 -1.7558 2.00000 226 -1.7536 2.00000 227 -1.7214 2.00000 228 -1.6988 2.00000 229 -1.5835 2.00000 230 -1.5766 2.00000 231 -1.5206 2.00000 232 -1.5178 2.00000 233 -1.4837 2.00000 234 -1.4771 2.00000 235 -1.3710 2.00000 236 -1.3582 2.00000 237 -1.2782 2.00000 238 -1.2697 2.00000 239 -1.2451 2.00000 240 -1.1882 2.00000 241 -1.1790 2.00000 242 -1.1511 2.00000 243 -1.1430 2.00000 244 -1.1385 2.00000 245 -1.1144 2.00000 246 -1.0717 2.00000 247 -1.0632 2.00000 248 -1.0325 2.00000 249 -1.0318 2.00000 250 -1.0245 2.00000 251 -1.0145 2.00000 252 -0.9719 2.00000 253 -0.9406 2.00000 254 -0.9336 2.00000 255 -0.9328 2.00000 256 -0.9058 2.00000 257 -0.8864 2.00000 258 -0.8788 2.00000 259 -0.8745 2.00000 260 -0.8712 2.00000 261 -0.8358 2.00000 262 -0.8190 2.00000 263 -0.8186 2.00000 264 -0.7917 2.00000 265 -0.7909 2.00000 266 -0.7670 2.00000 267 -0.7430 2.00000 268 -0.7205 2.00000 269 -0.7113 2.00000 270 -0.6988 2.00000 271 -0.6387 2.00000 272 -0.6341 2.00000 273 -0.6276 2.00000 274 -0.6138 2.00000 275 -0.5644 2.00000 276 -0.5629 2.00000 277 -0.5471 2.00000 278 -0.5402 2.00000 279 -0.3217 2.00000 280 -0.3116 2.00000 281 4.6754 0.00000 282 5.8008 0.00000 283 6.0188 0.00000 284 6.3494 0.00000 285 6.4513 0.00000 286 6.6192 0.00000 287 6.6687 0.00000 288 6.7134 0.00000 289 6.8589 0.00000 290 6.9440 0.00000 291 7.0607 0.00000 292 7.1131 0.00000 293 7.1433 0.00000 294 7.2328 0.00000 295 7.2937 0.00000 296 7.3443 0.00000 297 7.3700 0.00000 298 7.4840 0.00000 299 7.5558 0.00000 300 7.6602 0.00000 301 7.6808 0.00000 302 7.6985 0.00000 303 7.7473 0.00000 304 7.7678 0.00000 305 7.8062 0.00000 306 7.8603 0.00000 307 7.8639 0.00000 308 7.8983 0.00000 309 7.9364 0.00000 310 8.0198 0.00000 311 8.0482 0.00000 312 8.0755 0.00000 313 8.1071 0.00000 314 8.1155 0.00000 315 8.1582 0.00000 316 8.1618 0.00000 317 8.1954 0.00000 318 8.2073 0.00000 319 8.2254 0.00000 320 8.2564 0.00000 321 8.2715 0.00000 322 8.3073 0.00000 323 8.3520 0.00000 324 8.4395 0.00000 325 8.4478 0.00000 326 8.4638 0.00000 327 8.5175 0.00000 328 8.5368 0.00000 329 8.5651 0.00000 330 8.6562 0.00000 331 8.6566 0.00000 332 8.6891 0.00000 333 8.7174 0.00000 334 8.7257 0.00000 335 8.7410 0.00000 336 8.7798 0.00000 337 8.8120 0.00000 338 8.8184 0.00000 339 8.9215 0.00000 340 8.9393 0.00000 341 8.9506 0.00000 342 9.0019 0.00000 343 9.0064 0.00000 344 9.0085 0.00000 345 9.0362 0.00000 346 9.0524 0.00000 347 9.1384 0.00000 348 9.1565 0.00000 349 9.1849 0.00000 350 9.2046 0.00000 351 9.2471 0.00000 352 9.3141 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9448 2.00000 2 -27.9448 2.00000 3 -27.6772 2.00000 4 -27.6772 2.00000 5 -27.5372 2.00000 6 -27.5372 2.00000 7 -27.5316 2.00000 8 -27.5316 2.00000 9 -23.4125 2.00000 10 -23.4044 2.00000 11 -23.3461 2.00000 12 -23.3410 2.00000 13 -23.1415 2.00000 14 -23.1351 2.00000 15 -23.0792 2.00000 16 -23.0757 2.00000 17 -19.8986 2.00000 18 -19.8574 2.00000 19 -19.8488 2.00000 20 -19.8085 2.00000 21 -19.7744 2.00000 22 -19.7505 2.00000 23 -19.7437 2.00000 24 -19.7407 2.00000 25 -19.6657 2.00000 26 -19.6537 2.00000 27 -19.6520 2.00000 28 -19.6409 2.00000 29 -19.5598 2.00000 30 -19.5535 2.00000 31 -19.5483 2.00000 32 -19.5479 2.00000 33 -19.5268 2.00000 34 -19.5258 2.00000 35 -19.4815 2.00000 36 -19.4812 2.00000 37 -19.2586 2.00000 38 -19.2157 2.00000 39 -19.1863 2.00000 40 -19.1794 2.00000 41 -19.1753 2.00000 42 -19.1658 2.00000 43 -19.1613 2.00000 44 -19.1527 2.00000 45 -19.1450 2.00000 46 -19.1368 2.00000 47 -19.0725 2.00000 48 -19.0652 2.00000 49 -19.0493 2.00000 50 -19.0149 2.00000 51 -18.9839 2.00000 52 -18.9510 2.00000 53 -18.9453 2.00000 54 -18.9384 2.00000 55 -18.9051 2.00000 56 -18.8902 2.00000 57 -18.8873 2.00000 58 -18.8843 2.00000 59 -18.8394 2.00000 60 -18.8169 2.00000 61 -18.7809 2.00000 62 -18.7560 2.00000 63 -13.3961 2.00000 64 -13.3961 2.00000 65 -12.8198 2.00000 66 -12.8192 2.00000 67 -12.7746 2.00000 68 -12.7740 2.00000 69 -12.6729 2.00000 70 -12.6724 2.00000 71 -11.4649 2.00000 72 -11.4645 2.00000 73 -11.4489 2.00000 74 -11.4481 2.00000 75 -11.4169 2.00000 76 -11.4167 2.00000 77 -11.2126 2.00000 78 -11.2124 2.00000 79 -11.1840 2.00000 80 -11.1835 2.00000 81 -11.1706 2.00000 82 -11.1700 2.00000 83 -11.1143 2.00000 84 -11.1141 2.00000 85 -11.0873 2.00000 86 -11.0873 2.00000 87 -11.0552 2.00000 88 -11.0551 2.00000 89 -11.0353 2.00000 90 -11.0349 2.00000 91 -11.0288 2.00000 92 -11.0287 2.00000 93 -11.0166 2.00000 94 -11.0166 2.00000 95 -9.4209 2.00000 96 -9.3006 2.00000 97 -9.2188 2.00000 98 -9.1039 2.00000 99 -9.0094 2.00000 100 -8.8999 2.00000 101 -8.7909 2.00000 102 -8.6949 2.00000 103 -7.9593 2.00000 104 -7.8399 2.00000 105 -7.7975 2.00000 106 -7.6765 2.00000 107 -7.6756 2.00000 108 -7.6534 2.00000 109 -7.6235 2.00000 110 -7.6173 2.00000 111 -7.5530 2.00000 112 -7.5510 2.00000 113 -7.4481 2.00000 114 -7.4416 2.00000 115 -7.4261 2.00000 116 -7.4205 2.00000 117 -7.3851 2.00000 118 -7.3732 2.00000 119 -7.3140 2.00000 120 -7.3129 2.00000 121 -7.2589 2.00000 122 -7.2292 2.00000 123 -7.1273 2.00000 124 -7.0626 2.00000 125 -7.0113 2.00000 126 -6.9962 2.00000 127 -6.9581 2.00000 128 -6.9204 2.00000 129 -6.7275 2.00000 130 -6.6978 2.00000 131 -6.6823 2.00000 132 -6.6379 2.00000 133 -6.5802 2.00000 134 -6.5782 2.00000 135 -6.5208 2.00000 136 -6.4694 2.00000 137 -6.4097 2.00000 138 -6.3756 2.00000 139 -6.2988 2.00000 140 -6.2405 2.00000 141 -6.2088 2.00000 142 -6.2030 2.00000 143 -6.0715 2.00000 144 -6.0701 2.00000 145 -5.9584 2.00000 146 -5.9439 2.00000 147 -5.7470 2.00000 148 -5.7270 2.00000 149 -5.3183 2.00000 150 -5.2918 2.00000 151 -5.1989 2.00000 152 -5.1545 2.00000 153 -4.9051 2.00000 154 -4.8871 2.00000 155 -4.8470 2.00000 156 -4.7865 2.00000 157 -4.7435 2.00000 158 -4.7053 2.00000 159 -4.5513 2.00000 160 -4.5406 2.00000 161 -4.4759 2.00000 162 -4.4562 2.00000 163 -4.4022 2.00000 164 -4.3881 2.00000 165 -4.3149 2.00000 166 -4.3096 2.00000 167 -4.1435 2.00000 168 -4.1130 2.00000 169 -3.7881 2.00000 170 -3.7616 2.00000 171 -3.7090 2.00000 172 -3.6504 2.00000 173 -3.6086 2.00000 174 -3.5707 2.00000 175 -3.5504 2.00000 176 -3.4910 2.00000 177 -3.4693 2.00000 178 -3.4318 2.00000 179 -3.3747 2.00000 180 -3.3634 2.00000 181 -3.2631 2.00000 182 -3.2530 2.00000 183 -3.2323 2.00000 184 -3.2076 2.00000 185 -3.1642 2.00000 186 -3.1561 2.00000 187 -3.1478 2.00000 188 -3.1450 2.00000 189 -3.1066 2.00000 190 -3.0806 2.00000 191 -3.0366 2.00000 192 -2.9629 2.00000 193 -2.9616 2.00000 194 -2.9233 2.00000 195 -2.9094 2.00000 196 -2.8910 2.00000 197 -2.8641 2.00000 198 -2.8328 2.00000 199 -2.8013 2.00000 200 -2.7434 2.00000 201 -2.6778 2.00000 202 -2.6718 2.00000 203 -2.5939 2.00000 204 -2.5707 2.00000 205 -2.5528 2.00000 206 -2.5514 2.00000 207 -2.5059 2.00000 208 -2.4922 2.00000 209 -2.4256 2.00000 210 -2.3921 2.00000 211 -2.2945 2.00000 212 -2.2940 2.00000 213 -2.2192 2.00000 214 -2.2050 2.00000 215 -2.1735 2.00000 216 -2.1431 2.00000 217 -2.1175 2.00000 218 -2.0975 2.00000 219 -2.0869 2.00000 220 -2.0032 2.00000 221 -1.9671 2.00000 222 -1.9431 2.00000 223 -1.8625 2.00000 224 -1.7684 2.00000 225 -1.7680 2.00000 226 -1.7584 2.00000 227 -1.7222 2.00000 228 -1.7113 2.00000 229 -1.5773 2.00000 230 -1.5765 2.00000 231 -1.5147 2.00000 232 -1.5113 2.00000 233 -1.4919 2.00000 234 -1.4450 2.00000 235 -1.3773 2.00000 236 -1.3652 2.00000 237 -1.2917 2.00000 238 -1.2621 2.00000 239 -1.2516 2.00000 240 -1.1803 2.00000 241 -1.1737 2.00000 242 -1.1483 2.00000 243 -1.1480 2.00000 244 -1.1218 2.00000 245 -1.1161 2.00000 246 -1.0854 2.00000 247 -1.0769 2.00000 248 -1.0656 2.00000 249 -1.0145 2.00000 250 -0.9987 2.00000 251 -0.9905 2.00000 252 -0.9898 2.00000 253 -0.9758 2.00000 254 -0.9566 2.00000 255 -0.9127 2.00000 256 -0.9060 2.00000 257 -0.8888 2.00000 258 -0.8849 2.00000 259 -0.8671 2.00000 260 -0.8464 2.00000 261 -0.8417 2.00000 262 -0.8245 2.00000 263 -0.7910 2.00000 264 -0.7776 2.00000 265 -0.7723 2.00000 266 -0.7636 2.00000 267 -0.7566 2.00000 268 -0.7505 2.00000 269 -0.7096 2.00000 270 -0.7045 2.00000 271 -0.6775 2.00000 272 -0.6362 2.00000 273 -0.6334 2.00000 274 -0.6034 2.00000 275 -0.5730 2.00000 276 -0.5605 2.00000 277 -0.5456 2.00000 278 -0.5045 2.00000 279 -0.3294 2.00000 280 -0.3207 2.00000 281 5.0441 0.00000 282 5.1799 0.00000 283 6.1102 0.00000 284 6.2259 0.00000 285 6.4798 0.00000 286 6.6712 0.00000 287 6.6743 0.00000 288 6.7453 0.00000 289 6.9103 0.00000 290 7.0038 0.00000 291 7.1326 0.00000 292 7.2147 0.00000 293 7.2816 0.00000 294 7.3096 0.00000 295 7.3294 0.00000 296 7.3372 0.00000 297 7.3911 0.00000 298 7.5196 0.00000 299 7.5545 0.00000 300 7.5984 0.00000 301 7.6378 0.00000 302 7.6443 0.00000 303 7.7230 0.00000 304 7.7575 0.00000 305 7.7901 0.00000 306 7.8193 0.00000 307 7.8940 0.00000 308 7.9320 0.00000 309 7.9412 0.00000 310 7.9538 0.00000 311 7.9718 0.00000 312 8.0283 0.00000 313 8.0635 0.00000 314 8.0741 0.00000 315 8.1090 0.00000 316 8.1365 0.00000 317 8.1570 0.00000 318 8.2174 0.00000 319 8.2385 0.00000 320 8.2664 0.00000 321 8.3393 0.00000 322 8.3666 0.00000 323 8.3876 0.00000 324 8.4311 0.00000 325 8.4524 0.00000 326 8.4913 0.00000 327 8.5084 0.00000 328 8.5187 0.00000 329 8.5653 0.00000 330 8.5666 0.00000 331 8.5857 0.00000 332 8.6530 0.00000 333 8.6683 0.00000 334 8.7043 0.00000 335 8.7335 0.00000 336 8.7813 0.00000 337 8.8144 0.00000 338 8.8654 0.00000 339 8.8900 0.00000 340 8.9351 0.00000 341 8.9567 0.00000 342 9.0007 0.00000 343 9.0092 0.00000 344 9.0518 0.00000 345 9.0547 0.00000 346 9.0606 0.00000 347 9.1438 0.00000 348 9.1752 0.00000 349 9.1920 0.00000 350 9.2091 0.00000 351 9.2402 0.00000 352 9.2439 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9448 2.00000 2 -27.9448 2.00000 3 -27.6772 2.00000 4 -27.6772 2.00000 5 -27.5373 2.00000 6 -27.5372 2.00000 7 -27.5317 2.00000 8 -27.5315 2.00000 9 -23.4117 2.00000 10 -23.4052 2.00000 11 -23.3470 2.00000 12 -23.3402 2.00000 13 -23.1420 2.00000 14 -23.1347 2.00000 15 -23.0788 2.00000 16 -23.0763 2.00000 17 -19.8993 2.00000 18 -19.8579 2.00000 19 -19.8479 2.00000 20 -19.8061 2.00000 21 -19.7715 2.00000 22 -19.7527 2.00000 23 -19.7443 2.00000 24 -19.7435 2.00000 25 -19.6672 2.00000 26 -19.6549 2.00000 27 -19.6510 2.00000 28 -19.6398 2.00000 29 -19.5598 2.00000 30 -19.5542 2.00000 31 -19.5479 2.00000 32 -19.5465 2.00000 33 -19.5291 2.00000 34 -19.5244 2.00000 35 -19.4819 2.00000 36 -19.4810 2.00000 37 -19.2564 2.00000 38 -19.2178 2.00000 39 -19.1883 2.00000 40 -19.1856 2.00000 41 -19.1717 2.00000 42 -19.1657 2.00000 43 -19.1601 2.00000 44 -19.1536 2.00000 45 -19.1436 2.00000 46 -19.1369 2.00000 47 -19.0699 2.00000 48 -19.0619 2.00000 49 -19.0447 2.00000 50 -19.0225 2.00000 51 -18.9861 2.00000 52 -18.9503 2.00000 53 -18.9452 2.00000 54 -18.9383 2.00000 55 -18.9058 2.00000 56 -18.8892 2.00000 57 -18.8866 2.00000 58 -18.8851 2.00000 59 -18.8392 2.00000 60 -18.8170 2.00000 61 -18.7812 2.00000 62 -18.7560 2.00000 63 -13.3969 2.00000 64 -13.3953 2.00000 65 -12.8226 2.00000 66 -12.8164 2.00000 67 -12.7756 2.00000 68 -12.7727 2.00000 69 -12.6744 2.00000 70 -12.6709 2.00000 71 -11.4652 2.00000 72 -11.4643 2.00000 73 -11.4488 2.00000 74 -11.4482 2.00000 75 -11.4169 2.00000 76 -11.4167 2.00000 77 -11.2133 2.00000 78 -11.2116 2.00000 79 -11.1847 2.00000 80 -11.1818 2.00000 81 -11.1716 2.00000 82 -11.1705 2.00000 83 -11.1193 2.00000 84 -11.1078 2.00000 85 -11.0912 2.00000 86 -11.0854 2.00000 87 -11.0567 2.00000 88 -11.0536 2.00000 89 -11.0378 2.00000 90 -11.0307 2.00000 91 -11.0304 2.00000 92 -11.0284 2.00000 93 -11.0172 2.00000 94 -11.0161 2.00000 95 -9.4351 2.00000 96 -9.2566 2.00000 97 -9.2266 2.00000 98 -9.0779 2.00000 99 -9.0589 2.00000 100 -8.8761 2.00000 101 -8.8674 2.00000 102 -8.6342 2.00000 103 -7.9645 2.00000 104 -7.8200 2.00000 105 -7.8041 2.00000 106 -7.7128 2.00000 107 -7.6648 2.00000 108 -7.6565 2.00000 109 -7.6241 2.00000 110 -7.6175 2.00000 111 -7.5936 2.00000 112 -7.4669 2.00000 113 -7.4524 2.00000 114 -7.4517 2.00000 115 -7.4410 2.00000 116 -7.4111 2.00000 117 -7.3918 2.00000 118 -7.3610 2.00000 119 -7.3065 2.00000 120 -7.2937 2.00000 121 -7.2597 2.00000 122 -7.2572 2.00000 123 -7.1705 2.00000 124 -7.0652 2.00000 125 -6.9977 2.00000 126 -6.9739 2.00000 127 -6.9577 2.00000 128 -6.8741 2.00000 129 -6.7953 2.00000 130 -6.7486 2.00000 131 -6.6300 2.00000 132 -6.6203 2.00000 133 -6.5927 2.00000 134 -6.5503 2.00000 135 -6.5219 2.00000 136 -6.4824 2.00000 137 -6.4163 2.00000 138 -6.3741 2.00000 139 -6.3139 2.00000 140 -6.2251 2.00000 141 -6.2090 2.00000 142 -6.1973 2.00000 143 -6.0808 2.00000 144 -6.0641 2.00000 145 -5.9681 2.00000 146 -5.9314 2.00000 147 -5.7384 2.00000 148 -5.7368 2.00000 149 -5.3383 2.00000 150 -5.2460 2.00000 151 -5.2293 2.00000 152 -5.1476 2.00000 153 -4.9192 2.00000 154 -4.9030 2.00000 155 -4.8009 2.00000 156 -4.7954 2.00000 157 -4.7551 2.00000 158 -4.6637 2.00000 159 -4.6091 2.00000 160 -4.5317 2.00000 161 -4.4773 2.00000 162 -4.4402 2.00000 163 -4.4213 2.00000 164 -4.3532 2.00000 165 -4.3341 2.00000 166 -4.3174 2.00000 167 -4.1506 2.00000 168 -4.1084 2.00000 169 -3.8042 2.00000 170 -3.7377 2.00000 171 -3.7299 2.00000 172 -3.6483 2.00000 173 -3.5987 2.00000 174 -3.5965 2.00000 175 -3.5009 2.00000 176 -3.4929 2.00000 177 -3.4897 2.00000 178 -3.4045 2.00000 179 -3.3880 2.00000 180 -3.3732 2.00000 181 -3.2932 2.00000 182 -3.2513 2.00000 183 -3.2301 2.00000 184 -3.2123 2.00000 185 -3.1839 2.00000 186 -3.1439 2.00000 187 -3.1292 2.00000 188 -3.1288 2.00000 189 -3.0924 2.00000 190 -3.0835 2.00000 191 -3.0404 2.00000 192 -2.9925 2.00000 193 -2.9690 2.00000 194 -2.9290 2.00000 195 -2.8804 2.00000 196 -2.8747 2.00000 197 -2.8728 2.00000 198 -2.8246 2.00000 199 -2.7750 2.00000 200 -2.7477 2.00000 201 -2.6928 2.00000 202 -2.6433 2.00000 203 -2.5897 2.00000 204 -2.5723 2.00000 205 -2.5575 2.00000 206 -2.5497 2.00000 207 -2.5459 2.00000 208 -2.4758 2.00000 209 -2.4362 2.00000 210 -2.3876 2.00000 211 -2.3161 2.00000 212 -2.2706 2.00000 213 -2.2091 2.00000 214 -2.1971 2.00000 215 -2.1703 2.00000 216 -2.1615 2.00000 217 -2.1520 2.00000 218 -2.0974 2.00000 219 -2.0047 2.00000 220 -2.0004 2.00000 221 -1.9779 2.00000 222 -1.9565 2.00000 223 -1.8891 2.00000 224 -1.7727 2.00000 225 -1.7679 2.00000 226 -1.7568 2.00000 227 -1.7551 2.00000 228 -1.7008 2.00000 229 -1.5786 2.00000 230 -1.5633 2.00000 231 -1.5126 2.00000 232 -1.5034 2.00000 233 -1.4968 2.00000 234 -1.4387 2.00000 235 -1.3830 2.00000 236 -1.3589 2.00000 237 -1.2835 2.00000 238 -1.2600 2.00000 239 -1.2562 2.00000 240 -1.2200 2.00000 241 -1.1853 2.00000 242 -1.1668 2.00000 243 -1.1341 2.00000 244 -1.1294 2.00000 245 -1.1003 2.00000 246 -1.0928 2.00000 247 -1.0346 2.00000 248 -1.0304 2.00000 249 -1.0276 2.00000 250 -1.0249 2.00000 251 -0.9899 2.00000 252 -0.9826 2.00000 253 -0.9811 2.00000 254 -0.9324 2.00000 255 -0.9212 2.00000 256 -0.9024 2.00000 257 -0.8921 2.00000 258 -0.8817 2.00000 259 -0.8798 2.00000 260 -0.8581 2.00000 261 -0.8470 2.00000 262 -0.8367 2.00000 263 -0.7989 2.00000 264 -0.7973 2.00000 265 -0.7873 2.00000 266 -0.7453 2.00000 267 -0.7412 2.00000 268 -0.7238 2.00000 269 -0.7002 2.00000 270 -0.6988 2.00000 271 -0.6783 2.00000 272 -0.6458 2.00000 273 -0.6420 2.00000 274 -0.6007 2.00000 275 -0.5859 2.00000 276 -0.5636 2.00000 277 -0.5478 2.00000 278 -0.4984 2.00000 279 -0.3263 2.00000 280 -0.3162 2.00000 281 5.2375 0.00000 282 5.4101 0.00000 283 5.4347 0.00000 284 6.0224 0.00000 285 6.6138 0.00000 286 6.6592 0.00000 287 6.8663 0.00000 288 6.9246 0.00000 289 7.0130 0.00000 290 7.0678 0.00000 291 7.1457 0.00000 292 7.1582 0.00000 293 7.3178 0.00000 294 7.3348 0.00000 295 7.3711 0.00000 296 7.3796 0.00000 297 7.3869 0.00000 298 7.4392 0.00000 299 7.4461 0.00000 300 7.5431 0.00000 301 7.6233 0.00000 302 7.7092 0.00000 303 7.7436 0.00000 304 7.8127 0.00000 305 7.8226 0.00000 306 7.8423 0.00000 307 7.8870 0.00000 308 7.8997 0.00000 309 7.9012 0.00000 310 7.9867 0.00000 311 8.0152 0.00000 312 8.0240 0.00000 313 8.0609 0.00000 314 8.0707 0.00000 315 8.1069 0.00000 316 8.1100 0.00000 317 8.1587 0.00000 318 8.1608 0.00000 319 8.1669 0.00000 320 8.2578 0.00000 321 8.2785 0.00000 322 8.3210 0.00000 323 8.3915 0.00000 324 8.4328 0.00000 325 8.4404 0.00000 326 8.5060 0.00000 327 8.5207 0.00000 328 8.5413 0.00000 329 8.5621 0.00000 330 8.6137 0.00000 331 8.6783 0.00000 332 8.6875 0.00000 333 8.7254 0.00000 334 8.7381 0.00000 335 8.7473 0.00000 336 8.7747 0.00000 337 8.7834 0.00000 338 8.8002 0.00000 339 8.8127 0.00000 340 8.8379 0.00000 341 8.9085 0.00000 342 8.9563 0.00000 343 8.9585 0.00000 344 9.0167 0.00000 345 9.0449 0.00000 346 9.0724 0.00000 347 9.0800 0.00000 348 9.1613 0.00000 349 9.1664 0.00000 350 9.1843 0.00000 351 9.2407 0.00000 352 9.2509 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9448 2.00000 2 -27.9448 2.00000 3 -27.6772 2.00000 4 -27.6771 2.00000 5 -27.5372 2.00000 6 -27.5372 2.00000 7 -27.5317 2.00000 8 -27.5316 2.00000 9 -23.4129 2.00000 10 -23.4032 2.00000 11 -23.3451 2.00000 12 -23.3417 2.00000 13 -23.1415 2.00000 14 -23.1361 2.00000 15 -23.0799 2.00000 16 -23.0754 2.00000 17 -19.9083 2.00000 18 -19.8646 2.00000 19 -19.8517 2.00000 20 -19.7920 2.00000 21 -19.7680 2.00000 22 -19.7649 2.00000 23 -19.7352 2.00000 24 -19.7352 2.00000 25 -19.6662 2.00000 26 -19.6493 2.00000 27 -19.6485 2.00000 28 -19.6420 2.00000 29 -19.5786 2.00000 30 -19.5700 2.00000 31 -19.5420 2.00000 32 -19.5314 2.00000 33 -19.5294 2.00000 34 -19.5123 2.00000 35 -19.4854 2.00000 36 -19.4802 2.00000 37 -19.2532 2.00000 38 -19.2114 2.00000 39 -19.1819 2.00000 40 -19.1798 2.00000 41 -19.1749 2.00000 42 -19.1710 2.00000 43 -19.1614 2.00000 44 -19.1511 2.00000 45 -19.1388 2.00000 46 -19.1341 2.00000 47 -19.0712 2.00000 48 -19.0666 2.00000 49 -19.0603 2.00000 50 -19.0144 2.00000 51 -18.9824 2.00000 52 -18.9500 2.00000 53 -18.9497 2.00000 54 -18.9419 2.00000 55 -18.9049 2.00000 56 -18.8909 2.00000 57 -18.8896 2.00000 58 -18.8883 2.00000 59 -18.8387 2.00000 60 -18.8154 2.00000 61 -18.7807 2.00000 62 -18.7563 2.00000 63 -13.3991 2.00000 64 -13.3985 2.00000 65 -12.8238 2.00000 66 -12.8182 2.00000 67 -12.7670 2.00000 68 -12.7658 2.00000 69 -12.6748 2.00000 70 -12.6701 2.00000 71 -11.4658 2.00000 72 -11.4651 2.00000 73 -11.4498 2.00000 74 -11.4477 2.00000 75 -11.4214 2.00000 76 -11.4208 2.00000 77 -11.2123 2.00000 78 -11.2106 2.00000 79 -11.1859 2.00000 80 -11.1811 2.00000 81 -11.1709 2.00000 82 -11.1702 2.00000 83 -11.1204 2.00000 84 -11.1089 2.00000 85 -11.0915 2.00000 86 -11.0842 2.00000 87 -11.0566 2.00000 88 -11.0533 2.00000 89 -11.0365 2.00000 90 -11.0314 2.00000 91 -11.0307 2.00000 92 -11.0294 2.00000 93 -11.0176 2.00000 94 -11.0151 2.00000 95 -9.3836 2.00000 96 -9.1927 2.00000 97 -9.1846 2.00000 98 -9.1268 2.00000 99 -8.9967 2.00000 100 -8.9276 2.00000 101 -8.9145 2.00000 102 -8.7560 2.00000 103 -7.9279 2.00000 104 -7.8645 2.00000 105 -7.8598 2.00000 106 -7.7027 2.00000 107 -7.6947 2.00000 108 -7.6665 2.00000 109 -7.6133 2.00000 110 -7.5817 2.00000 111 -7.5621 2.00000 112 -7.5059 2.00000 113 -7.4807 2.00000 114 -7.4580 2.00000 115 -7.4529 2.00000 116 -7.4172 2.00000 117 -7.3754 2.00000 118 -7.3449 2.00000 119 -7.3137 2.00000 120 -7.3014 2.00000 121 -7.2740 2.00000 122 -7.1806 2.00000 123 -7.1463 2.00000 124 -7.0959 2.00000 125 -7.0423 2.00000 126 -6.9275 2.00000 127 -6.8786 2.00000 128 -6.8777 2.00000 129 -6.7361 2.00000 130 -6.7185 2.00000 131 -6.7014 2.00000 132 -6.6377 2.00000 133 -6.5691 2.00000 134 -6.5446 2.00000 135 -6.5232 2.00000 136 -6.4701 2.00000 137 -6.3551 2.00000 138 -6.3301 2.00000 139 -6.3046 2.00000 140 -6.2651 2.00000 141 -6.2628 2.00000 142 -6.1465 2.00000 143 -6.1424 2.00000 144 -6.1200 2.00000 145 -5.9567 2.00000 146 -5.9413 2.00000 147 -5.7476 2.00000 148 -5.7154 2.00000 149 -5.3431 2.00000 150 -5.2532 2.00000 151 -5.1660 2.00000 152 -5.1330 2.00000 153 -4.9581 2.00000 154 -4.8864 2.00000 155 -4.8137 2.00000 156 -4.7936 2.00000 157 -4.7928 2.00000 158 -4.6442 2.00000 159 -4.5747 2.00000 160 -4.5411 2.00000 161 -4.4995 2.00000 162 -4.4801 2.00000 163 -4.4250 2.00000 164 -4.3452 2.00000 165 -4.2983 2.00000 166 -4.2621 2.00000 167 -4.2298 2.00000 168 -4.2072 2.00000 169 -3.7920 2.00000 170 -3.7647 2.00000 171 -3.7500 2.00000 172 -3.6014 2.00000 173 -3.5774 2.00000 174 -3.5396 2.00000 175 -3.4441 2.00000 176 -3.4149 2.00000 177 -3.3948 2.00000 178 -3.3366 2.00000 179 -3.3350 2.00000 180 -3.3151 2.00000 181 -3.3116 2.00000 182 -3.2307 2.00000 183 -3.2105 2.00000 184 -3.2099 2.00000 185 -3.1677 2.00000 186 -3.1644 2.00000 187 -3.1515 2.00000 188 -3.1228 2.00000 189 -3.1055 2.00000 190 -3.0767 2.00000 191 -3.0645 2.00000 192 -3.0622 2.00000 193 -2.9965 2.00000 194 -2.9684 2.00000 195 -2.9281 2.00000 196 -2.9044 2.00000 197 -2.8866 2.00000 198 -2.8507 2.00000 199 -2.7938 2.00000 200 -2.7790 2.00000 201 -2.7095 2.00000 202 -2.6359 2.00000 203 -2.6251 2.00000 204 -2.6120 2.00000 205 -2.6088 2.00000 206 -2.6037 2.00000 207 -2.5461 2.00000 208 -2.5225 2.00000 209 -2.4141 2.00000 210 -2.4008 2.00000 211 -2.2849 2.00000 212 -2.2373 2.00000 213 -2.2269 2.00000 214 -2.1868 2.00000 215 -2.1844 2.00000 216 -2.1686 2.00000 217 -2.1326 2.00000 218 -2.0208 2.00000 219 -2.0202 2.00000 220 -1.9570 2.00000 221 -1.9329 2.00000 222 -1.9161 2.00000 223 -1.8555 2.00000 224 -1.7834 2.00000 225 -1.7538 2.00000 226 -1.7484 2.00000 227 -1.7378 2.00000 228 -1.7254 2.00000 229 -1.5562 2.00000 230 -1.5536 2.00000 231 -1.5145 2.00000 232 -1.5099 2.00000 233 -1.4964 2.00000 234 -1.4611 2.00000 235 -1.3983 2.00000 236 -1.3811 2.00000 237 -1.2874 2.00000 238 -1.2799 2.00000 239 -1.2567 2.00000 240 -1.1840 2.00000 241 -1.1649 2.00000 242 -1.1367 2.00000 243 -1.1339 2.00000 244 -1.1263 2.00000 245 -1.1195 2.00000 246 -1.0798 2.00000 247 -1.0560 2.00000 248 -1.0391 2.00000 249 -1.0363 2.00000 250 -1.0233 2.00000 251 -0.9834 2.00000 252 -0.9634 2.00000 253 -0.9391 2.00000 254 -0.9350 2.00000 255 -0.9261 2.00000 256 -0.9036 2.00000 257 -0.8995 2.00000 258 -0.8903 2.00000 259 -0.8821 2.00000 260 -0.8746 2.00000 261 -0.8522 2.00000 262 -0.8488 2.00000 263 -0.8208 2.00000 264 -0.8138 2.00000 265 -0.8070 2.00000 266 -0.7651 2.00000 267 -0.7502 2.00000 268 -0.7392 2.00000 269 -0.7178 2.00000 270 -0.7030 2.00000 271 -0.6854 2.00000 272 -0.6492 2.00000 273 -0.6315 2.00000 274 -0.6241 2.00000 275 -0.5774 2.00000 276 -0.5658 2.00000 277 -0.5551 2.00000 278 -0.5422 2.00000 279 -0.3257 2.00000 280 -0.3027 2.00000 281 5.2789 0.00000 282 5.4516 0.00000 283 6.2411 0.00000 284 6.2599 0.00000 285 6.3549 0.00000 286 6.4641 0.00000 287 6.6683 0.00000 288 6.8155 0.00000 289 6.8192 0.00000 290 6.8735 0.00000 291 7.0210 0.00000 292 7.0860 0.00000 293 7.1120 0.00000 294 7.1684 0.00000 295 7.2862 0.00000 296 7.2912 0.00000 297 7.3165 0.00000 298 7.3741 0.00000 299 7.3745 0.00000 300 7.6147 0.00000 301 7.6199 0.00000 302 7.6279 0.00000 303 7.7472 0.00000 304 7.7617 0.00000 305 7.7716 0.00000 306 7.8387 0.00000 307 7.8805 0.00000 308 7.9543 0.00000 309 7.9751 0.00000 310 8.0374 0.00000 311 8.0546 0.00000 312 8.0629 0.00000 313 8.0895 0.00000 314 8.0945 0.00000 315 8.1167 0.00000 316 8.2103 0.00000 317 8.2437 0.00000 318 8.2558 0.00000 319 8.2749 0.00000 320 8.2935 0.00000 321 8.3550 0.00000 322 8.4208 0.00000 323 8.4373 0.00000 324 8.4600 0.00000 325 8.4855 0.00000 326 8.4887 0.00000 327 8.5386 0.00000 328 8.6017 0.00000 329 8.6096 0.00000 330 8.6156 0.00000 331 8.6344 0.00000 332 8.7700 0.00000 333 8.7746 0.00000 334 8.7939 0.00000 335 8.8095 0.00000 336 8.8229 0.00000 337 8.8552 0.00000 338 8.9017 0.00000 339 8.9027 0.00000 340 8.9091 0.00000 341 8.9254 0.00000 342 8.9511 0.00000 343 8.9815 0.00000 344 8.9947 0.00000 345 9.0817 0.00000 346 9.1110 0.00000 347 9.1221 0.00000 348 9.1314 0.00000 349 9.1353 0.00000 350 9.1361 0.00000 351 9.2508 0.00000 352 9.2575 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9448 2.00000 2 -27.9448 2.00000 3 -27.6772 2.00000 4 -27.6772 2.00000 5 -27.5372 2.00000 6 -27.5372 2.00000 7 -27.5316 2.00000 8 -27.5316 2.00000 9 -23.4121 2.00000 10 -23.4040 2.00000 11 -23.3460 2.00000 12 -23.3408 2.00000 13 -23.1420 2.00000 14 -23.1356 2.00000 15 -23.0795 2.00000 16 -23.0759 2.00000 17 -19.9078 2.00000 18 -19.8655 2.00000 19 -19.8519 2.00000 20 -19.7929 2.00000 21 -19.7653 2.00000 22 -19.7622 2.00000 23 -19.7386 2.00000 24 -19.7377 2.00000 25 -19.6589 2.00000 26 -19.6519 2.00000 27 -19.6492 2.00000 28 -19.6467 2.00000 29 -19.5748 2.00000 30 -19.5727 2.00000 31 -19.5431 2.00000 32 -19.5315 2.00000 33 -19.5266 2.00000 34 -19.5159 2.00000 35 -19.4830 2.00000 36 -19.4813 2.00000 37 -19.2506 2.00000 38 -19.2148 2.00000 39 -19.1850 2.00000 40 -19.1793 2.00000 41 -19.1754 2.00000 42 -19.1702 2.00000 43 -19.1615 2.00000 44 -19.1522 2.00000 45 -19.1385 2.00000 46 -19.1338 2.00000 47 -19.0687 2.00000 48 -19.0653 2.00000 49 -19.0543 2.00000 50 -19.0228 2.00000 51 -18.9820 2.00000 52 -18.9504 2.00000 53 -18.9487 2.00000 54 -18.9422 2.00000 55 -18.9056 2.00000 56 -18.8904 2.00000 57 -18.8904 2.00000 58 -18.8873 2.00000 59 -18.8384 2.00000 60 -18.8158 2.00000 61 -18.7809 2.00000 62 -18.7564 2.00000 63 -13.3989 2.00000 64 -13.3987 2.00000 65 -12.8212 2.00000 66 -12.8210 2.00000 67 -12.7666 2.00000 68 -12.7661 2.00000 69 -12.6723 2.00000 70 -12.6722 2.00000 71 -11.4658 2.00000 72 -11.4654 2.00000 73 -11.4492 2.00000 74 -11.4484 2.00000 75 -11.4212 2.00000 76 -11.4209 2.00000 77 -11.2116 2.00000 78 -11.2115 2.00000 79 -11.1845 2.00000 80 -11.1839 2.00000 81 -11.1705 2.00000 82 -11.1698 2.00000 83 -11.1153 2.00000 84 -11.1151 2.00000 85 -11.0872 2.00000 86 -11.0872 2.00000 87 -11.0549 2.00000 88 -11.0548 2.00000 89 -11.0346 2.00000 90 -11.0344 2.00000 91 -11.0297 2.00000 92 -11.0296 2.00000 93 -11.0163 2.00000 94 -11.0162 2.00000 95 -9.3840 2.00000 96 -9.1921 2.00000 97 -9.1817 2.00000 98 -9.1210 2.00000 99 -8.9997 2.00000 100 -8.9353 2.00000 101 -8.9158 2.00000 102 -8.7527 2.00000 103 -7.9274 2.00000 104 -7.8676 2.00000 105 -7.8573 2.00000 106 -7.7032 2.00000 107 -7.6996 2.00000 108 -7.6354 2.00000 109 -7.6227 2.00000 110 -7.5853 2.00000 111 -7.5758 2.00000 112 -7.5496 2.00000 113 -7.4892 2.00000 114 -7.4406 2.00000 115 -7.4185 2.00000 116 -7.3835 2.00000 117 -7.3727 2.00000 118 -7.3723 2.00000 119 -7.3053 2.00000 120 -7.3005 2.00000 121 -7.2700 2.00000 122 -7.1926 2.00000 123 -7.1504 2.00000 124 -7.0962 2.00000 125 -7.0479 2.00000 126 -6.9219 2.00000 127 -6.8851 2.00000 128 -6.8697 2.00000 129 -6.7421 2.00000 130 -6.7128 2.00000 131 -6.7035 2.00000 132 -6.6582 2.00000 133 -6.5546 2.00000 134 -6.5544 2.00000 135 -6.5174 2.00000 136 -6.4907 2.00000 137 -6.3411 2.00000 138 -6.3104 2.00000 139 -6.2878 2.00000 140 -6.2832 2.00000 141 -6.2591 2.00000 142 -6.1440 2.00000 143 -6.1440 2.00000 144 -6.1335 2.00000 145 -5.9527 2.00000 146 -5.9443 2.00000 147 -5.7381 2.00000 148 -5.7251 2.00000 149 -5.3154 2.00000 150 -5.2653 2.00000 151 -5.1631 2.00000 152 -5.1604 2.00000 153 -4.9219 2.00000 154 -4.9132 2.00000 155 -4.8365 2.00000 156 -4.7919 2.00000 157 -4.7281 2.00000 158 -4.7070 2.00000 159 -4.5406 2.00000 160 -4.5161 2.00000 161 -4.5116 2.00000 162 -4.4895 2.00000 163 -4.4068 2.00000 164 -4.3943 2.00000 165 -4.2965 2.00000 166 -4.2692 2.00000 167 -4.2308 2.00000 168 -4.2045 2.00000 169 -3.8039 2.00000 170 -3.7662 2.00000 171 -3.7347 2.00000 172 -3.5810 2.00000 173 -3.5717 2.00000 174 -3.5619 2.00000 175 -3.4573 2.00000 176 -3.4013 2.00000 177 -3.3746 2.00000 178 -3.3436 2.00000 179 -3.3314 2.00000 180 -3.3301 2.00000 181 -3.3166 2.00000 182 -3.2224 2.00000 183 -3.2142 2.00000 184 -3.2065 2.00000 185 -3.1790 2.00000 186 -3.1685 2.00000 187 -3.1577 2.00000 188 -3.1085 2.00000 189 -3.0963 2.00000 190 -3.0791 2.00000 191 -3.0685 2.00000 192 -3.0375 2.00000 193 -3.0122 2.00000 194 -2.9488 2.00000 195 -2.9159 2.00000 196 -2.9081 2.00000 197 -2.8849 2.00000 198 -2.8317 2.00000 199 -2.7891 2.00000 200 -2.7795 2.00000 201 -2.7089 2.00000 202 -2.7042 2.00000 203 -2.6334 2.00000 204 -2.6208 2.00000 205 -2.5975 2.00000 206 -2.5725 2.00000 207 -2.5500 2.00000 208 -2.5429 2.00000 209 -2.4059 2.00000 210 -2.3748 2.00000 211 -2.2692 2.00000 212 -2.2573 2.00000 213 -2.2044 2.00000 214 -2.2015 2.00000 215 -2.1873 2.00000 216 -2.1568 2.00000 217 -2.1516 2.00000 218 -2.0359 2.00000 219 -2.0218 2.00000 220 -1.9582 2.00000 221 -1.9402 2.00000 222 -1.8962 2.00000 223 -1.8624 2.00000 224 -1.7823 2.00000 225 -1.7585 2.00000 226 -1.7488 2.00000 227 -1.7467 2.00000 228 -1.7375 2.00000 229 -1.5556 2.00000 230 -1.5495 2.00000 231 -1.5213 2.00000 232 -1.5048 2.00000 233 -1.4666 2.00000 234 -1.4640 2.00000 235 -1.4029 2.00000 236 -1.3750 2.00000 237 -1.2993 2.00000 238 -1.2801 2.00000 239 -1.2557 2.00000 240 -1.1857 2.00000 241 -1.1612 2.00000 242 -1.1413 2.00000 243 -1.1366 2.00000 244 -1.1290 2.00000 245 -1.1065 2.00000 246 -1.0905 2.00000 247 -1.0714 2.00000 248 -1.0271 2.00000 249 -1.0136 2.00000 250 -1.0135 2.00000 251 -0.9864 2.00000 252 -0.9805 2.00000 253 -0.9590 2.00000 254 -0.9502 2.00000 255 -0.9451 2.00000 256 -0.9121 2.00000 257 -0.8820 2.00000 258 -0.8718 2.00000 259 -0.8679 2.00000 260 -0.8625 2.00000 261 -0.8373 2.00000 262 -0.8330 2.00000 263 -0.8110 2.00000 264 -0.8059 2.00000 265 -0.7889 2.00000 266 -0.7851 2.00000 267 -0.7714 2.00000 268 -0.7600 2.00000 269 -0.7157 2.00000 270 -0.6960 2.00000 271 -0.6736 2.00000 272 -0.6725 2.00000 273 -0.6292 2.00000 274 -0.6284 2.00000 275 -0.6087 2.00000 276 -0.5676 2.00000 277 -0.5597 2.00000 278 -0.4985 2.00000 279 -0.3253 2.00000 280 -0.3182 2.00000 281 5.4493 0.00000 282 5.6790 0.00000 283 5.8298 0.00000 284 5.9018 0.00000 285 6.4163 0.00000 286 6.4996 0.00000 287 6.6323 0.00000 288 6.7996 0.00000 289 6.8052 0.00000 290 6.9154 0.00000 291 7.0882 0.00000 292 7.1005 0.00000 293 7.2221 0.00000 294 7.2589 0.00000 295 7.3192 0.00000 296 7.3405 0.00000 297 7.3794 0.00000 298 7.4689 0.00000 299 7.5273 0.00000 300 7.5435 0.00000 301 7.5935 0.00000 302 7.6169 0.00000 303 7.6474 0.00000 304 7.7810 0.00000 305 7.8278 0.00000 306 7.8564 0.00000 307 7.9215 0.00000 308 7.9274 0.00000 309 7.9338 0.00000 310 7.9715 0.00000 311 8.0439 0.00000 312 8.0644 0.00000 313 8.0721 0.00000 314 8.1106 0.00000 315 8.1554 0.00000 316 8.1906 0.00000 317 8.2172 0.00000 318 8.2342 0.00000 319 8.2580 0.00000 320 8.2607 0.00000 321 8.3896 0.00000 322 8.3940 0.00000 323 8.4120 0.00000 324 8.4565 0.00000 325 8.4957 0.00000 326 8.4972 0.00000 327 8.5241 0.00000 328 8.5544 0.00000 329 8.5798 0.00000 330 8.5896 0.00000 331 8.6487 0.00000 332 8.6590 0.00000 333 8.6746 0.00000 334 8.7515 0.00000 335 8.7825 0.00000 336 8.8132 0.00000 337 8.8176 0.00000 338 8.8380 0.00000 339 8.8916 0.00000 340 8.9167 0.00000 341 8.9324 0.00000 342 9.0219 0.00000 343 9.0771 0.00000 344 9.0871 0.00000 345 9.0983 0.00000 346 9.1262 0.00000 347 9.1576 0.00000 348 9.1709 0.00000 349 9.1916 0.00000 350 9.2005 0.00000 351 9.2274 0.00000 352 9.2852 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9448 2.00000 2 -27.9448 2.00000 3 -27.6772 2.00000 4 -27.6772 2.00000 5 -27.5372 2.00000 6 -27.5372 2.00000 7 -27.5317 2.00000 8 -27.5316 2.00000 9 -23.4113 2.00000 10 -23.4048 2.00000 11 -23.3469 2.00000 12 -23.3400 2.00000 13 -23.1425 2.00000 14 -23.1351 2.00000 15 -23.0790 2.00000 16 -23.0765 2.00000 17 -19.9079 2.00000 18 -19.8652 2.00000 19 -19.8526 2.00000 20 -19.7887 2.00000 21 -19.7647 2.00000 22 -19.7625 2.00000 23 -19.7454 2.00000 24 -19.7370 2.00000 25 -19.6535 2.00000 26 -19.6528 2.00000 27 -19.6492 2.00000 28 -19.6486 2.00000 29 -19.5764 2.00000 30 -19.5721 2.00000 31 -19.5444 2.00000 32 -19.5271 2.00000 33 -19.5260 2.00000 34 -19.5207 2.00000 35 -19.4836 2.00000 36 -19.4794 2.00000 37 -19.2478 2.00000 38 -19.2167 2.00000 39 -19.1872 2.00000 40 -19.1854 2.00000 41 -19.1722 2.00000 42 -19.1695 2.00000 43 -19.1608 2.00000 44 -19.1531 2.00000 45 -19.1385 2.00000 46 -19.1334 2.00000 47 -19.0690 2.00000 48 -19.0577 2.00000 49 -19.0530 2.00000 50 -19.0257 2.00000 51 -18.9840 2.00000 52 -18.9500 2.00000 53 -18.9495 2.00000 54 -18.9427 2.00000 55 -18.9064 2.00000 56 -18.8912 2.00000 57 -18.8894 2.00000 58 -18.8863 2.00000 59 -18.8380 2.00000 60 -18.8161 2.00000 61 -18.7811 2.00000 62 -18.7563 2.00000 63 -13.3994 2.00000 64 -13.3983 2.00000 65 -12.8234 2.00000 66 -12.8186 2.00000 67 -12.7677 2.00000 68 -12.7648 2.00000 69 -12.6747 2.00000 70 -12.6699 2.00000 71 -11.4657 2.00000 72 -11.4656 2.00000 73 -11.4506 2.00000 74 -11.4470 2.00000 75 -11.4212 2.00000 76 -11.4210 2.00000 77 -11.2124 2.00000 78 -11.2106 2.00000 79 -11.1854 2.00000 80 -11.1821 2.00000 81 -11.1712 2.00000 82 -11.1705 2.00000 83 -11.1208 2.00000 84 -11.1083 2.00000 85 -11.0911 2.00000 86 -11.0852 2.00000 87 -11.0571 2.00000 88 -11.0527 2.00000 89 -11.0367 2.00000 90 -11.0311 2.00000 91 -11.0304 2.00000 92 -11.0299 2.00000 93 -11.0176 2.00000 94 -11.0150 2.00000 95 -9.3843 2.00000 96 -9.1897 2.00000 97 -9.1795 2.00000 98 -9.1139 2.00000 99 -9.0091 2.00000 100 -8.9345 2.00000 101 -8.9221 2.00000 102 -8.7487 2.00000 103 -7.9285 2.00000 104 -7.8684 2.00000 105 -7.8557 2.00000 106 -7.7132 2.00000 107 -7.6855 2.00000 108 -7.6294 2.00000 109 -7.6289 2.00000 110 -7.6138 2.00000 111 -7.5792 2.00000 112 -7.5063 2.00000 113 -7.4897 2.00000 114 -7.4521 2.00000 115 -7.4301 2.00000 116 -7.4048 2.00000 117 -7.3639 2.00000 118 -7.3205 2.00000 119 -7.3113 2.00000 120 -7.2996 2.00000 121 -7.2775 2.00000 122 -7.2145 2.00000 123 -7.1469 2.00000 124 -7.1084 2.00000 125 -7.0384 2.00000 126 -6.9154 2.00000 127 -6.8698 2.00000 128 -6.8632 2.00000 129 -6.7500 2.00000 130 -6.7448 2.00000 131 -6.6962 2.00000 132 -6.6168 2.00000 133 -6.6010 2.00000 134 -6.5911 2.00000 135 -6.5064 2.00000 136 -6.4692 2.00000 137 -6.3084 2.00000 138 -6.3068 2.00000 139 -6.2932 2.00000 140 -6.2890 2.00000 141 -6.2591 2.00000 142 -6.1682 2.00000 143 -6.1433 2.00000 144 -6.1183 2.00000 145 -5.9663 2.00000 146 -5.9280 2.00000 147 -5.7364 2.00000 148 -5.7319 2.00000 149 -5.3183 2.00000 150 -5.2091 2.00000 151 -5.2087 2.00000 152 -5.1596 2.00000 153 -4.9324 2.00000 154 -4.9108 2.00000 155 -4.8448 2.00000 156 -4.7787 2.00000 157 -4.7779 2.00000 158 -4.6417 2.00000 159 -4.5547 2.00000 160 -4.5046 2.00000 161 -4.5015 2.00000 162 -4.4985 2.00000 163 -4.4396 2.00000 164 -4.3913 2.00000 165 -4.2915 2.00000 166 -4.2763 2.00000 167 -4.2256 2.00000 168 -4.2131 2.00000 169 -3.7962 2.00000 170 -3.7650 2.00000 171 -3.7505 2.00000 172 -3.5926 2.00000 173 -3.5746 2.00000 174 -3.5284 2.00000 175 -3.4448 2.00000 176 -3.3806 2.00000 177 -3.3670 2.00000 178 -3.3657 2.00000 179 -3.3441 2.00000 180 -3.3208 2.00000 181 -3.2978 2.00000 182 -3.2604 2.00000 183 -3.2312 2.00000 184 -3.1887 2.00000 185 -3.1611 2.00000 186 -3.1608 2.00000 187 -3.1487 2.00000 188 -3.1299 2.00000 189 -3.0873 2.00000 190 -3.0726 2.00000 191 -3.0574 2.00000 192 -3.0437 2.00000 193 -2.9990 2.00000 194 -2.9613 2.00000 195 -2.9356 2.00000 196 -2.9329 2.00000 197 -2.8886 2.00000 198 -2.8073 2.00000 199 -2.8064 2.00000 200 -2.7665 2.00000 201 -2.7033 2.00000 202 -2.6865 2.00000 203 -2.6316 2.00000 204 -2.6258 2.00000 205 -2.5999 2.00000 206 -2.5568 2.00000 207 -2.5467 2.00000 208 -2.5380 2.00000 209 -2.4443 2.00000 210 -2.3622 2.00000 211 -2.2737 2.00000 212 -2.2359 2.00000 213 -2.2233 2.00000 214 -2.1889 2.00000 215 -2.1825 2.00000 216 -2.1639 2.00000 217 -2.1540 2.00000 218 -2.0446 2.00000 219 -2.0167 2.00000 220 -1.9646 2.00000 221 -1.9379 2.00000 222 -1.9056 2.00000 223 -1.8644 2.00000 224 -1.7782 2.00000 225 -1.7738 2.00000 226 -1.7554 2.00000 227 -1.7494 2.00000 228 -1.7366 2.00000 229 -1.5490 2.00000 230 -1.5478 2.00000 231 -1.5253 2.00000 232 -1.5018 2.00000 233 -1.4615 2.00000 234 -1.4519 2.00000 235 -1.3923 2.00000 236 -1.3741 2.00000 237 -1.2888 2.00000 238 -1.2804 2.00000 239 -1.2478 2.00000 240 -1.2213 2.00000 241 -1.1767 2.00000 242 -1.1728 2.00000 243 -1.1388 2.00000 244 -1.1329 2.00000 245 -1.1107 2.00000 246 -1.1105 2.00000 247 -1.0329 2.00000 248 -1.0297 2.00000 249 -1.0221 2.00000 250 -1.0050 2.00000 251 -0.9924 2.00000 252 -0.9497 2.00000 253 -0.9422 2.00000 254 -0.9169 2.00000 255 -0.9164 2.00000 256 -0.9062 2.00000 257 -0.9002 2.00000 258 -0.8954 2.00000 259 -0.8832 2.00000 260 -0.8548 2.00000 261 -0.8533 2.00000 262 -0.8311 2.00000 263 -0.8197 2.00000 264 -0.7974 2.00000 265 -0.7958 2.00000 266 -0.7902 2.00000 267 -0.7626 2.00000 268 -0.7346 2.00000 269 -0.7224 2.00000 270 -0.7066 2.00000 271 -0.6762 2.00000 272 -0.6417 2.00000 273 -0.6409 2.00000 274 -0.6392 2.00000 275 -0.6197 2.00000 276 -0.5977 2.00000 277 -0.5492 2.00000 278 -0.4922 2.00000 279 -0.3213 2.00000 280 -0.3148 2.00000 281 5.5437 0.00000 282 5.6988 0.00000 283 5.9641 0.00000 284 6.0291 0.00000 285 6.0843 0.00000 286 6.2118 0.00000 287 6.4412 0.00000 288 6.7013 0.00000 289 6.9970 0.00000 290 7.0226 0.00000 291 7.1955 0.00000 292 7.2014 0.00000 293 7.2335 0.00000 294 7.3488 0.00000 295 7.3489 0.00000 296 7.3827 0.00000 297 7.3977 0.00000 298 7.4124 0.00000 299 7.4589 0.00000 300 7.5927 0.00000 301 7.6036 0.00000 302 7.6767 0.00000 303 7.7739 0.00000 304 7.7872 0.00000 305 7.7996 0.00000 306 7.8492 0.00000 307 7.8607 0.00000 308 7.8948 0.00000 309 7.9533 0.00000 310 8.0058 0.00000 311 8.0085 0.00000 312 8.0925 0.00000 313 8.1142 0.00000 314 8.1380 0.00000 315 8.1508 0.00000 316 8.1613 0.00000 317 8.1944 0.00000 318 8.2529 0.00000 319 8.2728 0.00000 320 8.2822 0.00000 321 8.3273 0.00000 322 8.3631 0.00000 323 8.3870 0.00000 324 8.4125 0.00000 325 8.4350 0.00000 326 8.4615 0.00000 327 8.4789 0.00000 328 8.5439 0.00000 329 8.5790 0.00000 330 8.5831 0.00000 331 8.6152 0.00000 332 8.6348 0.00000 333 8.7144 0.00000 334 8.7632 0.00000 335 8.7848 0.00000 336 8.7987 0.00000 337 8.8320 0.00000 338 8.8558 0.00000 339 8.8848 0.00000 340 8.8988 0.00000 341 8.9383 0.00000 342 8.9471 0.00000 343 8.9684 0.00000 344 9.0844 0.00000 345 9.0895 0.00000 346 9.1567 0.00000 347 9.1816 0.00000 348 9.2419 0.00000 349 9.2630 0.00000 350 9.2992 0.00000 351 9.3023 0.00000 352 9.3036 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.161 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.161 -2.167 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.714 0.000 -0.000 -16.469 0.000 -0.000 -0.001 -0.001 0.000 -16.717 0.002 0.000 -16.472 0.002 -0.001 -0.002 -0.000 0.002 -16.717 -0.000 0.002 -16.471 0.000 0.000 -16.469 0.000 -0.000 -16.220 0.000 -0.000 -0.001 -0.001 0.000 -16.472 0.002 0.000 -16.223 0.002 -0.001 -0.002 -0.000 0.002 -16.471 -0.000 0.002 -16.222 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.016 -0.029 0.000 0.017 0.029 0.000 0.000 0.001 -0.001 0.001 -0.006 0.227 0.000 0.087 0.027 0.000 -0.076 -0.011 0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 3.454 0.000 0.000 -1.422 0.000 0.000 0.037 0.010 0.000 0.000 0.000 -0.016 0.087 0.000 3.277 0.025 0.000 -1.282 -0.010 0.000 0.000 0.034 -0.013 -0.006 -0.029 0.027 0.000 0.025 3.287 0.000 -0.010 -1.284 0.000 0.000 -0.021 -0.010 -0.007 0.000 0.000 -1.422 0.000 0.000 1.401 0.000 0.000 -0.029 -0.008 0.000 0.000 0.000 0.017 -0.076 0.000 -1.282 -0.010 0.000 1.297 -0.003 0.000 0.000 -0.028 0.014 0.006 0.029 -0.011 0.000 -0.010 -1.284 0.000 -0.003 1.292 0.000 0.000 0.016 0.009 0.009 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.008 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.001 0.000 0.034 -0.021 0.000 -0.028 0.016 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.000 0.000 -0.013 -0.010 0.000 0.014 0.009 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.006 -0.007 0.000 0.006 0.009 0.000 0.000 -0.002 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3003764 Edisp (eV): -12.77130 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.51998 1163.51998 1163.51998 Ewald -5519.89929 -8369.28811 -7241.91342 -0.00000 0.00000 377.38730 Hartree 5754.93848 3854.07815 4355.72044 0.00000 0.00003 249.20561 E(xc) -2509.83380 -2514.24503 -2510.72665 0.00014 0.00003 1.24270 Local -8533.13816 -3988.41590 -5402.80920 0.00177 -0.00003 -603.72580 n-local -688.58058 -697.48643 -688.12662 -0.01479 -0.00067 -1.97550 augment 157.52920 170.51404 155.70227 -0.00105 -0.00017 -0.52276 Kinetic 10189.27132 10396.14273 10182.84714 0.06374 0.00156 -22.22713 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.93908 -15.06484 -13.72027 -0.00000 0.00000 0.38743 ------------------------------------------------------------------------------------- Total -0.13192 -0.24543 0.49366 0.00000 0.00000 -0.22816 in kB -0.14242 -0.26496 0.53295 0.00000 0.00000 -0.24632 external pressure = 0.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.06 direct lattice vectors reciprocal lattice vectors 19.773403899 0.000000000 -0.083332663 0.050592312 -0.062722766 0.004586656 9.886701950 7.971587231 -0.041666331 0.000000000 0.125445532 0.000000000 -0.853891386 0.000000000 9.418701351 0.000447619 0.000000000 0.106212330 length of vectors 19.773579496 12.700189546 9.457328674 0.080714093 0.125445532 0.106213273 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.129E+03 0.148E-04 0.467E+02 0.129E+03 0.542E-12 -.472E+02 0.684E+00 0.000E+00 0.474E+00 -.187E-02 -.394E-06 0.494E-04 0.129E+03 -.148E-04 -.467E+02 -.129E+03 -.725E-11 0.472E+02 -.684E+00 0.000E+00 -.474E+00 0.187E-02 0.394E-06 -.494E-04 -.134E+03 -.115E-06 0.601E+02 0.133E+03 -.967E-11 -.601E+02 0.433E+00 0.000E+00 -.580E-01 0.222E-02 0.343E-06 0.139E-02 0.134E+03 0.115E-06 -.601E+02 -.133E+03 0.691E-11 0.601E+02 -.433E+00 0.000E+00 0.580E-01 -.222E-02 -.343E-06 -.139E-02 -.388E+02 -.762E+02 -.655E+02 0.384E+02 0.756E+02 0.660E+02 0.419E+00 0.591E+00 -.420E+00 -.161E-02 0.191E-02 -.192E-02 0.388E+02 -.762E+02 0.655E+02 -.384E+02 0.756E+02 -.660E+02 -.419E+00 0.591E+00 0.420E+00 0.161E-02 0.191E-02 0.192E-02 0.388E+02 0.762E+02 0.655E+02 -.384E+02 -.756E+02 -.660E+02 -.419E+00 -.591E+00 0.420E+00 0.161E-02 -.191E-02 0.192E-02 -.388E+02 0.762E+02 -.655E+02 0.384E+02 -.756E+02 0.660E+02 0.419E+00 -.591E+00 -.420E+00 -.161E-02 -.191E-02 -.192E-02 -.681E-12 -.201E-13 -.222E-11 -.138E-12 0.780E-13 0.132E-12 -.757E-28 0.000E+00 0.000E+00 0.648E-12 0.108E-11 -.375E-12 0.262E-13 0.624E-13 0.248E-13 0.149E-12 -.692E-12 0.763E-15 0.504E-28 0.000E+00 0.197E-30 -.986E-12 -.966E-12 0.121E-11 -.755E-13 -.196E-13 -.241E-13 0.104E-11 0.520E-12 0.415E-11 0.189E-28 0.000E+00 -.505E-28 0.904E-12 0.961E-12 -.102E-11 -.549E-12 -.376E-12 0.188E-11 0.480E-11 -.141E-11 -.127E-11 0.505E-28 0.000E+00 0.000E+00 -.695E-12 -.857E-12 -.565E-12 -.101E+01 0.102E+01 0.129E+01 0.956E+00 -.931E+00 -.154E+01 0.390E-01 -.642E-01 0.281E+00 0.708E-04 0.417E-03 0.877E-03 0.101E+01 0.102E+01 -.129E+01 -.956E+00 -.931E+00 0.154E+01 -.390E-01 -.642E-01 -.281E+00 -.707E-04 0.417E-03 -.877E-03 0.101E+01 -.102E+01 -.129E+01 -.956E+00 0.931E+00 0.154E+01 -.390E-01 0.642E-01 -.281E+00 -.708E-04 -.417E-03 -.877E-03 -.101E+01 -.102E+01 0.129E+01 0.956E+00 0.931E+00 -.154E+01 0.390E-01 0.642E-01 0.281E+00 0.707E-04 -.417E-03 0.877E-03 -.530E+02 0.198E+01 -.340E+01 0.520E+02 -.361E+01 0.397E+01 0.104E+01 0.167E+01 -.572E+00 -.676E-03 0.916E-03 -.258E-03 0.530E+02 0.198E+01 0.340E+01 -.520E+02 -.361E+01 -.397E+01 -.104E+01 0.167E+01 0.572E+00 0.676E-03 0.916E-03 0.258E-03 0.530E+02 -.198E+01 0.340E+01 -.520E+02 0.361E+01 -.397E+01 -.104E+01 -.167E+01 0.572E+00 0.676E-03 -.916E-03 0.258E-03 -.530E+02 -.198E+01 -.340E+01 0.520E+02 0.361E+01 0.397E+01 0.104E+01 -.167E+01 -.572E+00 -.676E-03 -.916E-03 -.258E-03 0.522E+02 0.452E+01 0.103E+02 -.548E+02 -.304E+01 -.104E+02 0.252E+01 -.152E+01 0.129E+00 -.161E-02 -.981E-03 -.142E-02 -.522E+02 0.452E+01 -.103E+02 0.548E+02 -.304E+01 0.104E+02 -.252E+01 -.152E+01 -.129E+00 0.161E-02 -.981E-03 0.142E-02 -.522E+02 -.452E+01 -.103E+02 0.548E+02 0.304E+01 0.104E+02 -.252E+01 0.152E+01 -.129E+00 0.161E-02 0.981E-03 0.142E-02 0.522E+02 -.452E+01 0.103E+02 -.548E+02 0.304E+01 -.104E+02 0.252E+01 0.152E+01 0.129E+00 -.161E-02 0.981E-03 -.142E-02 0.115E+02 -.611E-05 -.488E+02 -.118E+02 -.142E-10 0.491E+02 0.326E+00 0.000E+00 -.269E+00 0.385E-04 0.365E-06 0.251E-02 -.115E+02 0.611E-05 0.488E+02 0.118E+02 0.123E-10 -.491E+02 -.326E+00 0.000E+00 0.269E+00 -.385E-04 -.365E-06 -.251E-02 0.330E+02 -.927E-05 0.676E+02 -.335E+02 -.650E-11 -.681E+02 0.602E+00 0.542E-19 0.566E+00 0.277E-02 0.552E-07 0.347E-02 -.330E+02 0.927E-05 -.676E+02 0.335E+02 -.778E-12 0.681E+02 -.602E+00 -.542E-19 -.566E+00 -.277E-02 -.552E-07 -.347E-02 0.147E+02 -.769E+02 0.298E+02 -.150E+02 0.770E+02 -.301E+02 0.343E+00 -.638E-01 0.305E+00 -.106E-02 -.222E-03 -.565E-03 -.147E+02 -.769E+02 -.298E+02 0.150E+02 0.770E+02 0.301E+02 -.343E+00 -.638E-01 -.305E+00 0.106E-02 -.221E-03 0.565E-03 -.147E+02 0.769E+02 -.298E+02 0.150E+02 -.770E+02 0.301E+02 -.343E+00 0.638E-01 -.305E+00 0.106E-02 0.222E-03 0.565E-03 0.147E+02 0.769E+02 0.298E+02 -.150E+02 -.770E+02 -.301E+02 0.343E+00 0.638E-01 0.305E+00 -.106E-02 0.221E-03 -.565E-03 0.224E+02 -.217E+03 0.970E+02 -.327E+02 0.253E+03 -.116E+03 0.104E+02 -.358E+02 0.193E+02 0.276E-03 0.295E-03 -.110E-02 -.224E+02 -.217E+03 -.970E+02 0.327E+02 0.253E+03 0.116E+03 -.104E+02 -.358E+02 -.193E+02 -.275E-03 0.295E-03 0.110E-02 -.224E+02 0.217E+03 -.970E+02 0.327E+02 -.253E+03 0.116E+03 -.104E+02 0.358E+02 -.193E+02 -.276E-03 -.295E-03 0.110E-02 0.224E+02 0.217E+03 0.970E+02 -.327E+02 -.253E+03 -.116E+03 0.104E+02 0.358E+02 0.193E+02 0.275E-03 -.295E-03 -.110E-02 0.944E+01 0.228E+03 0.109E+03 -.177E+02 -.264E+03 -.131E+03 0.829E+01 0.366E+02 0.217E+02 -.137E-02 -.291E-03 0.235E-02 -.944E+01 0.228E+03 -.109E+03 0.177E+02 -.264E+03 0.131E+03 -.829E+01 0.366E+02 -.217E+02 0.137E-02 -.291E-03 -.235E-02 -.944E+01 -.228E+03 -.109E+03 0.177E+02 0.264E+03 0.131E+03 -.829E+01 -.366E+02 -.217E+02 0.137E-02 0.291E-03 -.235E-02 0.944E+01 -.228E+03 0.109E+03 -.177E+02 0.264E+03 -.131E+03 0.829E+01 -.366E+02 0.217E+02 -.137E-02 0.291E-03 0.235E-02 0.370E+02 0.561E+01 -.231E+03 -.514E+02 -.611E+01 0.272E+03 0.145E+02 0.454E+00 -.412E+02 -.961E-04 0.132E-02 -.198E-02 -.370E+02 0.561E+01 0.231E+03 0.514E+02 -.611E+01 -.272E+03 -.145E+02 0.454E+00 0.412E+02 0.962E-04 0.132E-02 0.198E-02 -.370E+02 -.561E+01 0.231E+03 0.514E+02 0.611E+01 -.272E+03 -.145E+02 -.454E+00 0.412E+02 0.961E-04 -.132E-02 0.198E-02 0.370E+02 -.561E+01 -.231E+03 -.514E+02 0.611E+01 0.272E+03 0.145E+02 -.454E+00 -.412E+02 -.962E-04 -.132E-02 -.198E-02 -.116E+02 -.198E+03 0.108E+03 0.305E+01 0.232E+03 -.126E+03 0.861E+01 -.339E+02 0.182E+02 -.132E-02 0.133E-02 0.134E-02 0.116E+02 -.198E+03 -.108E+03 -.305E+01 0.232E+03 0.126E+03 -.861E+01 -.339E+02 -.182E+02 0.132E-02 0.133E-02 -.134E-02 0.116E+02 0.198E+03 -.108E+03 -.305E+01 -.232E+03 0.126E+03 -.861E+01 0.339E+02 -.182E+02 0.132E-02 -.133E-02 -.134E-02 -.116E+02 0.198E+03 0.108E+03 0.305E+01 -.232E+03 -.126E+03 0.861E+01 0.339E+02 0.182E+02 -.132E-02 -.133E-02 0.134E-02 0.129E+02 0.196E+03 0.106E+03 -.238E+02 -.228E+03 -.123E+03 0.109E+02 0.319E+02 0.170E+02 0.106E-02 -.507E-03 0.566E-03 -.129E+02 0.196E+03 -.106E+03 0.238E+02 -.228E+03 0.123E+03 -.109E+02 0.319E+02 -.170E+02 -.106E-02 -.507E-03 -.566E-03 -.129E+02 -.196E+03 -.106E+03 0.238E+02 0.228E+03 0.123E+03 -.109E+02 -.319E+02 -.170E+02 -.106E-02 0.507E-03 -.566E-03 0.129E+02 -.196E+03 0.106E+03 -.238E+02 0.228E+03 -.123E+03 0.109E+02 -.319E+02 0.170E+02 0.106E-02 0.507E-03 0.566E-03 0.250E+02 0.108E+01 -.222E+03 -.374E+02 -.572E+00 0.262E+03 0.125E+02 -.491E+00 -.395E+02 0.823E-03 0.819E-06 0.248E-02 -.250E+02 0.108E+01 0.222E+03 0.374E+02 -.572E+00 -.262E+03 -.125E+02 -.491E+00 0.395E+02 -.823E-03 0.793E-06 -.248E-02 -.250E+02 -.108E+01 0.222E+03 0.374E+02 0.572E+00 -.262E+03 -.125E+02 0.491E+00 0.395E+02 -.823E-03 -.819E-06 -.248E-02 0.250E+02 -.108E+01 -.222E+03 -.374E+02 0.572E+00 0.262E+03 0.125E+02 0.491E+00 -.395E+02 0.823E-03 -.793E-06 0.248E-02 -.246E+03 -.476E+02 -.132E+02 0.286E+03 0.539E+02 0.175E+02 -.403E+02 -.631E+01 -.423E+01 -.293E-03 0.717E-03 -.134E-02 0.246E+03 -.476E+02 0.132E+02 -.286E+03 0.539E+02 -.175E+02 0.403E+02 -.631E+01 0.423E+01 0.294E-03 0.717E-03 0.134E-02 0.246E+03 0.476E+02 0.132E+02 -.286E+03 -.539E+02 -.175E+02 0.403E+02 0.631E+01 0.423E+01 0.293E-03 -.717E-03 0.134E-02 -.246E+03 0.476E+02 -.132E+02 0.286E+03 -.539E+02 0.175E+02 -.403E+02 0.631E+01 -.423E+01 -.294E-03 -.717E-03 -.134E-02 -.276E+03 0.203E+02 0.257E+00 0.323E+03 -.220E+02 0.116E+00 -.473E+02 0.166E+01 -.390E+00 0.144E-02 -.129E-03 0.139E-02 0.276E+03 0.203E+02 -.257E+00 -.323E+03 -.220E+02 -.116E+00 0.473E+02 0.166E+01 0.390E+00 -.144E-02 -.130E-03 -.139E-02 0.276E+03 -.203E+02 -.257E+00 -.323E+03 0.220E+02 -.116E+00 0.473E+02 -.166E+01 0.390E+00 -.144E-02 0.129E-03 -.139E-02 -.276E+03 -.203E+02 0.257E+00 0.323E+03 0.220E+02 0.116E+00 -.473E+02 -.166E+01 -.390E+00 0.144E-02 0.130E-03 0.139E-02 -.813E+01 0.358E-05 -.115E+03 -.685E+01 0.112E-11 0.829E+02 0.149E+02 0.271E-19 0.322E+02 -.448E-02 -.227E-06 0.464E-02 0.813E+01 -.358E-05 0.115E+03 0.685E+01 -.382E-11 -.829E+02 -.149E+02 -.271E-19 -.322E+02 0.448E-02 0.227E-06 -.464E-02 -.175E+00 0.680E-05 -.101E+03 -.425E+01 -.121E-10 0.680E+02 0.443E+01 0.000E+00 0.330E+02 0.114E-02 -.131E-06 -.236E-02 0.175E+00 -.680E-05 0.101E+03 0.425E+01 0.131E-10 -.680E+02 -.443E+01 0.000E+00 -.330E+02 -.114E-02 0.131E-06 0.236E-02 0.222E+02 0.519E+02 -.182E+01 -.272E+02 -.192E+02 -.687E+01 0.511E+01 -.326E+02 0.875E+01 -.421E-03 0.168E-02 0.544E-03 -.222E+02 0.519E+02 0.182E+01 0.272E+02 -.192E+02 0.687E+01 -.511E+01 -.326E+02 -.875E+01 0.422E-03 0.168E-02 -.544E-03 -.222E+02 -.519E+02 0.182E+01 0.272E+02 0.192E+02 0.687E+01 -.511E+01 0.326E+02 -.875E+01 0.421E-03 -.168E-02 -.544E-03 0.222E+02 -.519E+02 -.182E+01 -.272E+02 0.192E+02 -.687E+01 0.511E+01 0.326E+02 0.875E+01 -.422E-03 -.168E-02 0.544E-03 0.201E+02 -.109E+03 0.133E+03 -.573E+02 0.103E+03 -.148E+03 0.372E+02 0.608E+01 0.150E+02 -.276E-02 0.421E-03 0.233E-02 -.201E+02 -.109E+03 -.133E+03 0.573E+02 0.103E+03 0.148E+03 -.372E+02 0.608E+01 -.150E+02 0.276E-02 0.421E-03 -.233E-02 -.201E+02 0.109E+03 -.133E+03 0.573E+02 -.103E+03 0.148E+03 -.372E+02 -.608E+01 -.150E+02 0.276E-02 -.421E-03 -.233E-02 0.201E+02 0.109E+03 0.133E+03 -.573E+02 -.103E+03 -.148E+03 0.372E+02 -.608E+01 0.150E+02 -.276E-02 -.421E-03 0.233E-02 0.240E+02 0.105E+03 0.998E+02 -.603E+02 -.923E+02 -.101E+03 0.363E+02 -.130E+02 0.993E+00 0.170E-02 0.194E-02 -.528E-02 -.240E+02 0.105E+03 -.998E+02 0.603E+02 -.923E+02 0.101E+03 -.363E+02 -.130E+02 -.993E+00 -.170E-02 0.194E-02 0.528E-02 -.240E+02 -.105E+03 -.998E+02 0.603E+02 0.923E+02 0.101E+03 -.363E+02 0.130E+02 -.993E+00 -.170E-02 -.194E-02 0.528E-02 0.240E+02 -.105E+03 0.998E+02 -.603E+02 0.923E+02 -.101E+03 0.363E+02 0.130E+02 0.993E+00 0.170E-02 -.194E-02 -.528E-02 -.211E+02 0.329E+02 -.261E+02 0.434E+02 -.114E+02 0.385E+02 -.223E+02 -.215E+02 -.124E+02 0.114E-02 -.849E-03 0.214E-02 0.211E+02 0.329E+02 0.261E+02 -.434E+02 -.114E+02 -.385E+02 0.223E+02 -.215E+02 0.124E+02 -.114E-02 -.850E-03 -.214E-02 0.211E+02 -.329E+02 0.261E+02 -.434E+02 0.114E+02 -.385E+02 0.223E+02 0.215E+02 0.124E+02 -.114E-02 0.849E-03 -.214E-02 -.211E+02 -.329E+02 -.261E+02 0.434E+02 0.114E+02 0.385E+02 -.223E+02 0.215E+02 -.124E+02 0.114E-02 0.850E-03 0.214E-02 0.303E+02 0.568E-05 -.522E+02 -.583E+02 -.945E-11 0.292E+02 0.280E+02 0.271E-19 0.229E+02 0.123E-02 -.182E-06 -.435E-02 -.303E+02 -.568E-05 0.522E+02 0.583E+02 0.760E-11 -.292E+02 -.280E+02 -.271E-19 -.229E+02 -.123E-02 0.182E-06 0.435E-02 -.736E+02 0.220E-05 -.338E+02 0.816E+02 -.670E-12 0.351E+02 -.794E+01 0.000E+00 -.127E+01 0.304E-03 -.683E-07 0.449E-03 0.736E+02 -.220E-05 0.338E+02 -.816E+02 0.354E-12 -.351E+02 0.794E+01 0.000E+00 0.127E+01 -.304E-03 0.683E-07 -.449E-03 0.300E+02 -.852E-07 -.928E+02 -.338E+02 0.237E-12 0.101E+03 0.383E+01 0.339E-20 -.763E+01 -.696E-04 0.239E-07 0.181E-03 -.300E+02 0.852E-07 0.928E+02 0.338E+02 -.600E-12 -.101E+03 -.383E+01 -.339E-20 0.763E+01 0.696E-04 -.239E-07 -.181E-03 -.537E+02 -.268E-05 -.364E+02 0.605E+02 -.218E-11 0.393E+02 -.676E+01 0.000E+00 -.281E+01 -.114E-03 -.358E-07 -.358E-03 0.537E+02 0.268E-05 0.364E+02 -.605E+02 0.216E-11 -.393E+02 0.676E+01 0.000E+00 0.281E+01 0.114E-03 0.358E-07 0.358E-03 0.475E+02 0.125E-05 -.879E+02 -.527E+02 -.245E-11 0.947E+02 0.512E+01 0.000E+00 -.669E+01 0.246E-03 -.124E-07 -.362E-03 -.475E+02 -.125E-05 0.879E+02 0.527E+02 0.293E-11 -.947E+02 -.512E+01 0.000E+00 0.669E+01 -.246E-03 0.124E-07 0.362E-03 -.351E+02 0.293E+02 -.481E+02 0.394E+02 -.314E+02 0.533E+02 -.434E+01 0.211E+01 -.514E+01 -.111E-03 0.126E-03 -.318E-03 0.351E+02 0.293E+02 0.481E+02 -.394E+02 -.314E+02 -.533E+02 0.434E+01 0.211E+01 0.514E+01 0.111E-03 0.126E-03 0.318E-03 0.351E+02 -.293E+02 0.481E+02 -.394E+02 0.314E+02 -.533E+02 0.434E+01 -.211E+01 0.514E+01 0.111E-03 -.126E-03 0.318E-03 -.351E+02 -.293E+02 -.481E+02 0.394E+02 0.314E+02 0.533E+02 -.434E+01 -.211E+01 -.514E+01 -.111E-03 -.126E-03 -.318E-03 0.402E+02 0.645E+02 0.221E+02 -.444E+02 -.706E+02 -.243E+02 0.418E+01 0.602E+01 0.218E+01 -.370E-04 0.457E-04 -.148E-03 -.402E+02 0.645E+02 -.221E+02 0.444E+02 -.706E+02 0.243E+02 -.418E+01 0.602E+01 -.218E+01 0.370E-04 0.457E-04 0.148E-03 -.402E+02 -.645E+02 -.221E+02 0.444E+02 0.706E+02 0.243E+02 -.418E+01 -.602E+01 -.218E+01 0.370E-04 -.457E-04 0.148E-03 0.402E+02 -.645E+02 0.221E+02 -.444E+02 0.706E+02 -.243E+02 0.418E+01 -.602E+01 0.218E+01 -.370E-04 -.457E-04 -.148E-03 -.615E+02 -.163E+02 0.485E+02 0.683E+02 0.156E+02 -.526E+02 -.680E+01 0.782E+00 0.416E+01 -.139E-03 0.203E-03 0.143E-03 0.615E+02 -.163E+02 -.485E+02 -.683E+02 0.156E+02 0.526E+02 0.680E+01 0.782E+00 -.416E+01 0.139E-03 0.203E-03 -.143E-03 0.615E+02 0.163E+02 -.485E+02 -.683E+02 -.156E+02 0.526E+02 0.680E+01 -.782E+00 -.416E+01 0.139E-03 -.203E-03 -.143E-03 -.615E+02 0.163E+02 0.485E+02 0.683E+02 -.156E+02 -.526E+02 -.680E+01 -.782E+00 0.416E+01 -.139E-03 -.203E-03 0.143E-03 -.260E+02 -.479E+02 -.245E+02 0.279E+02 0.516E+02 0.312E+02 -.197E+01 -.377E+01 -.668E+01 -.287E-03 0.768E-04 0.258E-03 0.260E+02 -.479E+02 0.245E+02 -.279E+02 0.516E+02 -.312E+02 0.197E+01 -.377E+01 0.668E+01 0.287E-03 0.768E-04 -.258E-03 0.260E+02 0.479E+02 0.245E+02 -.279E+02 -.516E+02 -.312E+02 0.197E+01 0.377E+01 0.668E+01 0.287E-03 -.768E-04 -.258E-03 -.260E+02 0.479E+02 -.245E+02 0.279E+02 -.516E+02 0.312E+02 -.197E+01 0.377E+01 -.668E+01 -.287E-03 -.768E-04 0.258E-03 -.486E+02 0.267E+02 0.657E+02 0.538E+02 -.270E+02 -.723E+02 -.520E+01 0.276E+00 0.656E+01 -.626E-04 0.818E-04 -.231E-03 0.486E+02 0.267E+02 -.657E+02 -.538E+02 -.270E+02 0.723E+02 0.520E+01 0.276E+00 -.656E+01 0.627E-04 0.818E-04 0.231E-03 0.486E+02 -.267E+02 -.657E+02 -.538E+02 0.270E+02 0.723E+02 0.520E+01 -.276E+00 -.656E+01 0.626E-04 -.818E-04 0.231E-03 -.486E+02 -.267E+02 0.657E+02 0.538E+02 0.270E+02 -.723E+02 -.520E+01 -.276E+00 0.656E+01 -.627E-04 -.818E-04 -.231E-03 -.330E+02 0.527E+02 -.236E+02 0.360E+02 -.570E+02 0.297E+02 -.302E+01 0.426E+01 -.612E+01 0.140E-03 -.165E-03 -.332E-03 0.330E+02 0.527E+02 0.236E+02 -.360E+02 -.570E+02 -.297E+02 0.302E+01 0.426E+01 0.612E+01 -.140E-03 -.165E-03 0.332E-03 0.330E+02 -.527E+02 0.236E+02 -.360E+02 0.570E+02 -.297E+02 0.302E+01 -.426E+01 0.612E+01 -.140E-03 0.165E-03 0.332E-03 -.330E+02 -.527E+02 -.236E+02 0.360E+02 0.570E+02 0.297E+02 -.302E+01 -.426E+01 -.612E+01 0.140E-03 0.165E-03 -.332E-03 -.340E+00 0.809E+02 -.304E+01 0.791E+00 -.886E+02 0.246E+01 -.465E+00 0.772E+01 0.564E+00 0.167E-03 -.624E-04 0.234E-03 0.340E+00 0.809E+02 0.304E+01 -.791E+00 -.886E+02 -.246E+01 0.465E+00 0.772E+01 -.564E+00 -.167E-03 -.625E-04 -.234E-03 0.340E+00 -.809E+02 0.304E+01 -.791E+00 0.886E+02 -.246E+01 0.465E+00 -.772E+01 -.564E+00 -.167E-03 0.624E-04 -.234E-03 -.340E+00 -.809E+02 -.304E+01 0.791E+00 0.886E+02 0.246E+01 -.465E+00 -.772E+01 0.564E+00 0.167E-03 0.625E-04 0.234E-03 0.446E+02 -.133E+02 0.217E+02 -.513E+02 0.153E+02 -.255E+02 0.671E+01 -.199E+01 0.375E+01 0.275E-04 0.550E-04 0.281E-03 -.446E+02 -.133E+02 -.217E+02 0.513E+02 0.153E+02 0.255E+02 -.671E+01 -.199E+01 -.375E+01 -.274E-04 0.550E-04 -.281E-03 -.446E+02 0.133E+02 -.217E+02 0.513E+02 -.153E+02 0.255E+02 -.671E+01 0.199E+01 -.375E+01 -.275E-04 -.550E-04 -.281E-03 0.446E+02 0.133E+02 0.217E+02 -.513E+02 -.153E+02 -.255E+02 0.671E+01 0.199E+01 0.375E+01 0.274E-04 -.550E-04 0.281E-03 -.599E+02 0.269E-06 0.147E+02 0.670E+02 0.493E-13 -.171E+02 -.706E+01 0.000E+00 0.238E+01 -.322E-03 -.242E-07 -.285E-03 0.599E+02 -.269E-06 -.147E+02 -.670E+02 -.380E-12 0.171E+02 0.706E+01 0.000E+00 -.238E+01 0.322E-03 0.242E-07 0.285E-03 0.125E+02 0.522E-06 -.797E+02 -.129E+02 -.153E-11 0.880E+02 0.421E+00 0.212E-21 -.816E+01 -.309E-04 -.319E-07 -.100E-03 -.125E+02 -.522E-06 0.797E+02 0.129E+02 0.121E-11 -.880E+02 -.421E+00 -.212E-21 0.816E+01 0.309E-04 0.319E-07 0.100E-03 ----------------------------------------------------------------------------------------------- -.595E-10 -.192E-09 -.140E-09 0.480E-13 0.542E-12 0.284E-13 0.258E-13 0.533E-14 -.533E-14 -.600E-13 0.148E-10 0.147E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41484 0.00000 3.92324 0.006723 0.000000 0.014980 5.50467 0.00000 5.41213 -0.006723 0.000000 -0.014980 2.96077 0.00000 8.68621 0.016970 0.000000 -0.011024 15.95875 0.00000 0.64916 -0.016970 -0.000000 0.011024 22.90249 4.96100 7.82427 0.005174 -0.022616 0.018409 15.79043 4.96100 1.42777 -0.005174 -0.022616 -0.018409 5.90372 3.01059 1.46944 -0.005174 0.022616 -0.018409 13.01579 3.01059 7.86593 0.005174 0.022616 0.018409 9.45976 0.00000 4.66768 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51641 3.98579 4.68852 -0.000000 0.000000 -0.000000 14.40311 3.98579 4.64685 -0.000000 0.000000 -0.000000 19.59436 4.00706 2.23672 -0.016804 0.011214 0.033266 19.09856 4.00706 7.01532 0.016804 0.011214 -0.033266 9.21185 3.96453 7.05698 0.016804 -0.011214 -0.033266 9.70766 3.96453 2.27839 -0.016804 -0.011214 0.033266 21.23595 5.26584 4.75924 0.001085 0.025633 0.014444 17.45697 5.26584 4.49280 -0.001085 0.025633 -0.014444 7.57027 2.70575 4.53447 -0.001085 -0.025633 -0.014444 11.34925 2.70575 4.80090 0.001085 -0.025633 0.014444 16.99038 2.73595 9.24337 -0.021738 -0.049311 -0.013846 21.70253 2.73595 0.00866 0.021738 -0.049311 0.013846 11.81583 5.23564 0.05033 0.021738 0.049311 0.013846 7.10368 5.23564 9.28504 -0.021738 0.049311 -0.013846 3.94627 0.00000 2.49842 -0.034238 0.000000 -0.009976 14.97324 0.00000 6.83695 0.034238 0.000000 0.009976 2.20393 0.00000 5.57606 0.016128 0.000000 0.043522 16.71559 0.00000 3.75931 -0.016128 -0.000000 -0.043522 23.31651 6.18057 1.22151 0.001999 -0.002551 -0.001788 15.37640 6.18057 8.03053 -0.001999 -0.002551 0.001788 5.48970 1.79101 8.07220 -0.001999 0.002551 0.001788 13.42981 1.79101 1.26317 0.001999 0.002551 -0.001788 20.37417 3.86960 8.58993 -0.001175 -0.003904 -0.030246 18.31874 3.86960 0.66211 0.001175 -0.003904 0.030246 8.43204 4.10198 0.70377 0.001175 0.003904 0.030246 10.48747 4.10198 8.63160 -0.001175 0.003904 -0.030246 20.83501 4.13730 3.88931 -0.007248 0.010577 0.039092 17.85791 4.13730 5.36272 0.007248 0.010577 -0.039092 7.97121 3.83429 5.40439 0.007248 -0.010577 -0.039092 10.94830 3.83429 3.93098 -0.007248 -0.010577 0.039092 20.64744 5.11487 6.10426 -0.007075 -0.025592 -0.040832 18.04548 5.11487 3.14778 0.007075 -0.025592 0.040832 8.15878 2.85672 3.18945 0.007075 0.025592 0.040832 10.76074 2.85672 6.14592 -0.007075 0.025592 -0.040832 20.79658 6.56097 4.13515 0.020141 -0.010708 0.045860 17.89633 6.56097 5.11689 -0.020141 -0.010708 -0.045860 8.00963 1.41062 5.15855 -0.020141 0.010708 -0.045860 10.90988 1.41062 4.17681 0.020141 0.010708 0.045860 20.32230 1.44810 8.83480 0.009388 0.009923 -0.017667 18.37061 1.44810 0.41724 -0.009388 0.009923 0.017667 8.48391 6.52349 0.45891 -0.009388 -0.009923 0.017667 10.43560 6.52349 8.87646 0.009388 -0.009923 -0.017667 21.17540 2.91393 1.39243 0.016444 0.004582 -0.010384 17.51752 2.91393 7.85961 -0.016444 0.004582 0.010384 7.63082 5.05765 7.90127 -0.016444 -0.004582 0.010384 11.28870 5.05765 1.43410 0.016444 -0.004582 -0.010384 22.72153 5.33559 4.87520 0.041599 0.018935 -0.002315 15.97139 5.33559 4.37683 -0.041599 0.018935 0.002315 6.08469 2.63600 4.41850 -0.041599 -0.018935 0.002315 12.83483 2.63600 4.91687 0.041599 -0.018935 -0.002315 3.39893 2.68016 0.09340 -0.053203 -0.002623 0.017631 15.52058 2.68016 9.24197 0.053203 -0.002623 -0.017631 25.40728 5.29142 9.20031 0.053203 0.002623 -0.017631 13.28564 5.29142 0.05173 -0.053203 0.002623 0.017631 0.77957 0.00000 1.93168 -0.069608 0.000000 -0.116463 18.13994 0.00000 7.40369 0.069608 0.000000 0.116463 9.98512 0.00000 6.61778 0.006470 -0.000000 0.011190 8.93439 0.00000 2.71759 -0.006470 0.000000 -0.011190 3.56998 2.71958 6.02536 0.045312 0.057666 0.039747 15.34953 2.71958 3.31001 -0.045312 0.057666 -0.039747 25.23623 5.25201 3.26834 -0.045312 -0.057666 -0.039747 13.45669 5.25201 5.98369 0.045312 -0.057666 0.039747 20.31454 5.80636 1.48433 -0.043611 0.001896 0.032305 18.37838 5.80636 7.76771 0.043611 0.001896 -0.032305 8.49168 2.16523 7.80937 0.043611 -0.001896 -0.032305 10.42783 2.16523 1.52599 -0.043611 -0.001896 0.032305 19.78138 2.22096 6.19494 -0.040812 0.031037 -0.025168 18.91154 2.22096 3.05710 0.040812 0.031037 0.025168 9.02483 5.75063 3.09876 0.040812 -0.031037 0.025168 9.89468 5.75063 6.23661 -0.040812 -0.031037 -0.025168 3.62717 3.00470 3.13328 -0.033927 -0.003642 -0.011536 15.29234 3.00470 6.20209 0.033927 -0.003642 0.011536 25.17904 4.96689 6.16042 0.033927 0.003642 0.011536 13.51388 4.96689 3.09161 -0.033927 0.003642 -0.011536 12.20443 0.00000 7.94176 0.033554 0.000000 -0.065848 6.71508 0.00000 1.39361 -0.033554 -0.000000 0.065848 1.74687 0.00000 2.10140 0.058428 0.000000 0.007590 17.17264 0.00000 7.23397 -0.058428 0.000000 -0.007590 0.35552 0.00000 2.80371 -0.071562 -0.000000 0.112977 18.56399 0.00000 6.53166 0.071562 0.000000 -0.112977 10.90165 0.00000 7.01597 -0.007637 0.000000 0.059870 8.01786 0.00000 2.31940 0.007637 -0.000000 -0.059870 9.39766 0.00000 7.39172 0.000006 -0.000000 -0.021029 9.52185 0.00000 1.94365 -0.000006 0.000000 0.021029 4.18421 2.39582 6.75286 0.006843 0.022429 0.028986 14.73530 2.39582 2.58251 -0.006843 0.022429 -0.028986 24.62200 5.57577 2.54084 -0.006843 -0.022429 -0.028986 14.07091 5.57577 6.71120 0.006843 -0.022429 0.028986 3.04172 1.92638 5.75231 0.006848 -0.050096 0.000494 15.87779 1.92638 3.58306 -0.006848 -0.050096 -0.000494 25.76449 6.04520 3.54139 -0.006848 0.050096 -0.000494 12.92843 6.04520 5.71064 0.006848 0.050096 0.000494 21.16249 5.71353 0.99184 0.012029 -0.003225 -0.000815 17.53043 5.71353 8.26020 -0.012029 -0.003225 0.000815 7.64373 2.25806 8.30186 -0.012029 0.003225 0.000815 11.27579 2.25806 1.03350 0.012029 0.003225 -0.000815 20.58080 6.27290 2.31272 -0.008504 -0.052397 0.059856 18.11212 6.27290 6.93932 0.008504 -0.052397 -0.059856 8.22542 1.69868 6.98098 0.008504 0.052397 -0.059856 10.69410 1.69868 2.35439 -0.008504 0.052397 0.059856 20.40556 2.18339 5.44635 -0.018770 0.033206 0.002906 18.28736 2.18339 3.80569 0.018770 0.033206 -0.002906 8.40066 5.78820 3.84735 0.018770 -0.033206 -0.002906 10.51886 5.78820 5.48802 -0.018770 -0.033206 0.002906 20.17387 1.69807 6.93094 0.006307 -0.032601 0.008309 18.51905 1.69807 2.32110 -0.006307 -0.032601 -0.008309 8.63235 6.27351 2.36277 -0.006307 0.032601 -0.008309 10.28717 6.27351 6.97260 0.006307 0.032601 0.008309 3.67865 2.01994 3.05593 0.013314 -0.011209 -0.001259 15.24086 2.01994 6.27944 -0.013314 -0.011209 0.001259 25.12757 5.95164 6.23777 -0.013314 0.011209 0.001259 13.56535 5.95164 3.01427 0.013314 0.011209 -0.001259 22.56313 3.23960 2.58095 0.006405 -0.033553 0.024623 16.12979 3.23960 6.67108 -0.006405 -0.033553 -0.024623 6.24308 4.73198 6.71275 -0.006405 0.033553 -0.024623 12.67643 4.73198 2.62262 0.006405 0.033553 0.024623 13.15406 0.00000 7.65144 0.029610 -0.000000 0.003004 5.76545 0.00000 1.68393 -0.029610 0.000000 -0.003004 12.17823 0.00000 8.92134 0.023279 0.000000 0.072467 6.74129 0.00000 0.41403 -0.023279 0.000000 -0.072467 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1244381433 eV energy without entropy= -689.1244381433 energy(sigma->0) = -689.12443814 d Force = 0.2952972E-02[ 0.277E-02, 0.313E-02] d Energy = 0.2903670E-02 0.493E-04 d Force = 0.1372445E+00[ 0.139E+00, 0.136E+00] d Ewald =-0.1917759E+00 0.329E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002904 1 .order -0.002895 -0.003075 -0.002715 (g-gl).g = 0.199E-01 g.g = 0.198E-01 gl.gl = 0.156E-01 g(Force) = 0.196E-01 g(Stress)= 0.235E-03 ortho = 0.437E-03 gamma = 1.27544 trial = 0.15071 opt step = 0.60285 (harmonic = 1.28669) maximal distance =0.00996402 next E = -689.134659 (d E = -0.01312) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5647306E-03 (-0.3629510E+00) number of electron 559.9999911 magnetization augmentation part 35.1074445 magnetization free energy = -0.676353705931E+03 energy without entropy= -0.676353705931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.7226009E-02 (-0.8031177E-02) number of electron 559.9999911 magnetization augmentation part 35.1053160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8640 0.8640 free energy = -0.676360931940E+03 energy without entropy= -0.676360931940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.3283801E-03 (-0.1296774E-03) number of electron 559.9999911 magnetization augmentation part 35.1039692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4292 1.0522 1.8061 free energy = -0.676360603560E+03 energy without entropy= -0.676360603560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.6075605E-04 (-0.1088264E-03) number of electron 559.9999911 magnetization augmentation part 35.1032452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3623 2.1192 0.9964 0.9711 free energy = -0.676360542804E+03 energy without entropy= -0.676360542804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.8187220E-05 (-0.1917134E-04) number of electron 559.9999911 magnetization augmentation part 35.1036393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 2.4411 1.0972 1.0972 0.7970 free energy = -0.676360550991E+03 energy without entropy= -0.676360550991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.2706125E-05 (-0.3614515E-05) number of electron 559.9999911 magnetization augmentation part 35.1036393 magnetization free energy = -0.676360553697E+03 energy without entropy= -0.676360553697E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2183 2 -35.2183 3 -34.9348 4 -34.9348 5 -34.8022 6 -34.8022 7 -34.8022 8 -34.8022 9 -38.8180 10 -39.0138 11 -38.8168 12 -38.8168 13 -38.8225 14 -38.8225 15 -38.8225 16 -38.8225 17 -94.9682 18 -94.9682 19 -94.9682 20 -94.9682 21 -94.7106 22 -94.7106 23 -94.7106 24 -94.7106 25 -93.7278 26 -93.7278 27 -93.2005 28 -93.2005 29 -93.0428 30 -93.0428 31 -93.0428 32 -93.0428 33 -74.2956 34 -74.2956 35 -74.2956 36 -74.2956 37 -74.4872 38 -74.4872 39 -74.4872 40 -74.4872 41 -74.4524 42 -74.4524 43 -74.4524 44 -74.4524 45 -74.6320 46 -74.6320 47 -74.6320 48 -74.6320 49 -74.4599 50 -74.4599 51 -74.4599 52 -74.4599 53 -74.3603 54 -74.3603 55 -74.3603 56 -74.3603 57 -74.5554 58 -74.5554 59 -74.5554 60 -74.5554 61 -74.0432 62 -74.0432 63 -74.0432 64 -74.0432 65 -74.9970 66 -74.9970 67 -74.6432 68 -74.6432 69 -74.9118 70 -74.9118 71 -74.9118 72 -74.9118 73 -74.7570 74 -74.7570 75 -74.7570 76 -74.7570 77 -75.1321 78 -75.1321 79 -75.1321 80 -75.1321 81 -74.9610 82 -74.9610 83 -74.9610 84 -74.9610 85 -74.9079 86 -74.9079 87 -38.5294 88 -38.5294 89 -38.8835 90 -38.8835 91 -37.7976 92 -37.7976 93 -38.7527 94 -38.7527 95 -38.0615 96 -38.0615 97 -38.0615 98 -38.0615 99 -38.3820 100 -38.3820 101 -38.3820 102 -38.3820 103 -38.1985 104 -38.1985 105 -38.1985 106 -38.1985 107 -38.3523 108 -38.3523 109 -38.3523 110 -38.3523 111 -38.8510 112 -38.8510 113 -38.8510 114 -38.8510 115 -38.6053 116 -38.6053 117 -38.6053 118 -38.6053 119 -38.4562 120 -38.4562 121 -38.4562 122 -38.4562 123 -38.2639 124 -38.2639 125 -38.2639 126 -38.2639 127 -38.4041 128 -38.4041 129 -38.5567 130 -38.5567 E-fermi : -0.0096 XC(G=0): -8.6856 alpha+bet : -7.9377 Fermi energy: -0.0096445125 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9442 2.00000 2 -27.9442 2.00000 3 -27.6755 2.00000 4 -27.6754 2.00000 5 -27.5391 2.00000 6 -27.5390 2.00000 7 -27.5336 2.00000 8 -27.5334 2.00000 9 -23.4146 2.00000 10 -23.4049 2.00000 11 -23.3465 2.00000 12 -23.3431 2.00000 13 -23.1321 2.00000 14 -23.1266 2.00000 15 -23.0710 2.00000 16 -23.0664 2.00000 17 -19.8972 2.00000 18 -19.8560 2.00000 19 -19.8492 2.00000 20 -19.8054 2.00000 21 -19.7778 2.00000 22 -19.7539 2.00000 23 -19.7370 2.00000 24 -19.7345 2.00000 25 -19.6556 2.00000 26 -19.6460 2.00000 27 -19.6455 2.00000 28 -19.6319 2.00000 29 -19.5530 2.00000 30 -19.5469 2.00000 31 -19.5422 2.00000 32 -19.5398 2.00000 33 -19.5247 2.00000 34 -19.5199 2.00000 35 -19.4813 2.00000 36 -19.4731 2.00000 37 -19.2634 2.00000 38 -19.2173 2.00000 39 -19.1876 2.00000 40 -19.1770 2.00000 41 -19.1736 2.00000 42 -19.1707 2.00000 43 -19.1646 2.00000 44 -19.1545 2.00000 45 -19.1445 2.00000 46 -19.1345 2.00000 47 -19.0790 2.00000 48 -19.0635 2.00000 49 -19.0624 2.00000 50 -19.0117 2.00000 51 -18.9805 2.00000 52 -18.9429 2.00000 53 -18.9370 2.00000 54 -18.9258 2.00000 55 -18.8934 2.00000 56 -18.8824 2.00000 57 -18.8736 2.00000 58 -18.8696 2.00000 59 -18.8396 2.00000 60 -18.8185 2.00000 61 -18.7820 2.00000 62 -18.7578 2.00000 63 -13.3972 2.00000 64 -13.3955 2.00000 65 -12.8257 2.00000 66 -12.8192 2.00000 67 -12.7806 2.00000 68 -12.7768 2.00000 69 -12.6773 2.00000 70 -12.6746 2.00000 71 -11.4640 2.00000 72 -11.4639 2.00000 73 -11.4492 2.00000 74 -11.4468 2.00000 75 -11.4166 2.00000 76 -11.4166 2.00000 77 -11.2118 2.00000 78 -11.2097 2.00000 79 -11.1840 2.00000 80 -11.1794 2.00000 81 -11.1698 2.00000 82 -11.1695 2.00000 83 -11.1205 2.00000 84 -11.1099 2.00000 85 -11.0933 2.00000 86 -11.0859 2.00000 87 -11.0580 2.00000 88 -11.0555 2.00000 89 -11.0389 2.00000 90 -11.0328 2.00000 91 -11.0323 2.00000 92 -11.0294 2.00000 93 -11.0193 2.00000 94 -11.0180 2.00000 95 -9.4390 2.00000 96 -9.2660 2.00000 97 -9.2406 2.00000 98 -9.0827 2.00000 99 -9.0640 2.00000 100 -8.8392 2.00000 101 -8.8343 2.00000 102 -8.6800 2.00000 103 -7.9714 2.00000 104 -7.7994 2.00000 105 -7.7992 2.00000 106 -7.7033 2.00000 107 -7.6665 2.00000 108 -7.6615 2.00000 109 -7.6282 2.00000 110 -7.5914 2.00000 111 -7.5870 2.00000 112 -7.4953 2.00000 113 -7.4862 2.00000 114 -7.4614 2.00000 115 -7.4241 2.00000 116 -7.4203 2.00000 117 -7.3887 2.00000 118 -7.3495 2.00000 119 -7.3129 2.00000 120 -7.2988 2.00000 121 -7.2653 2.00000 122 -7.2101 2.00000 123 -7.1643 2.00000 124 -7.0457 2.00000 125 -7.0038 2.00000 126 -6.9646 2.00000 127 -6.9517 2.00000 128 -6.8623 2.00000 129 -6.7613 2.00000 130 -6.7384 2.00000 131 -6.6403 2.00000 132 -6.6351 2.00000 133 -6.6181 2.00000 134 -6.5709 2.00000 135 -6.5528 2.00000 136 -6.4732 2.00000 137 -6.3644 2.00000 138 -6.3619 2.00000 139 -6.3322 2.00000 140 -6.2197 2.00000 141 -6.2191 2.00000 142 -6.1950 2.00000 143 -6.0740 2.00000 144 -6.0666 2.00000 145 -5.9493 2.00000 146 -5.9471 2.00000 147 -5.7535 2.00000 148 -5.7152 2.00000 149 -5.3343 2.00000 150 -5.2804 2.00000 151 -5.1802 2.00000 152 -5.1649 2.00000 153 -4.9213 2.00000 154 -4.8539 2.00000 155 -4.8521 2.00000 156 -4.8176 2.00000 157 -4.7598 2.00000 158 -4.6462 2.00000 159 -4.5531 2.00000 160 -4.5465 2.00000 161 -4.5304 2.00000 162 -4.4304 2.00000 163 -4.4295 2.00000 164 -4.3560 2.00000 165 -4.3234 2.00000 166 -4.2855 2.00000 167 -4.1299 2.00000 168 -4.1137 2.00000 169 -3.7816 2.00000 170 -3.7457 2.00000 171 -3.7280 2.00000 172 -3.6535 2.00000 173 -3.6179 2.00000 174 -3.5843 2.00000 175 -3.5163 2.00000 176 -3.4937 2.00000 177 -3.4448 2.00000 178 -3.4370 2.00000 179 -3.3921 2.00000 180 -3.3398 2.00000 181 -3.2616 2.00000 182 -3.2535 2.00000 183 -3.2491 2.00000 184 -3.2303 2.00000 185 -3.1836 2.00000 186 -3.1672 2.00000 187 -3.1446 2.00000 188 -3.1162 2.00000 189 -3.1109 2.00000 190 -3.0860 2.00000 191 -3.0325 2.00000 192 -2.9854 2.00000 193 -2.9579 2.00000 194 -2.9403 2.00000 195 -2.9029 2.00000 196 -2.8412 2.00000 197 -2.8384 2.00000 198 -2.8161 2.00000 199 -2.8154 2.00000 200 -2.7462 2.00000 201 -2.7355 2.00000 202 -2.6520 2.00000 203 -2.5895 2.00000 204 -2.5792 2.00000 205 -2.5530 2.00000 206 -2.5414 2.00000 207 -2.5202 2.00000 208 -2.4848 2.00000 209 -2.4105 2.00000 210 -2.3923 2.00000 211 -2.3105 2.00000 212 -2.2677 2.00000 213 -2.2384 2.00000 214 -2.2163 2.00000 215 -2.1741 2.00000 216 -2.1451 2.00000 217 -2.1194 2.00000 218 -2.1135 2.00000 219 -2.0180 2.00000 220 -1.9931 2.00000 221 -1.9788 2.00000 222 -1.9560 2.00000 223 -1.8847 2.00000 224 -1.7721 2.00000 225 -1.7551 2.00000 226 -1.7512 2.00000 227 -1.7202 2.00000 228 -1.6977 2.00000 229 -1.5846 2.00000 230 -1.5772 2.00000 231 -1.5211 2.00000 232 -1.5173 2.00000 233 -1.4835 2.00000 234 -1.4766 2.00000 235 -1.3707 2.00000 236 -1.3582 2.00000 237 -1.2831 2.00000 238 -1.2709 2.00000 239 -1.2481 2.00000 240 -1.1892 2.00000 241 -1.1813 2.00000 242 -1.1543 2.00000 243 -1.1452 2.00000 244 -1.1430 2.00000 245 -1.1172 2.00000 246 -1.0746 2.00000 247 -1.0667 2.00000 248 -1.0364 2.00000 249 -1.0328 2.00000 250 -1.0238 2.00000 251 -1.0155 2.00000 252 -0.9714 2.00000 253 -0.9417 2.00000 254 -0.9368 2.00000 255 -0.9337 2.00000 256 -0.9048 2.00000 257 -0.8883 2.00000 258 -0.8800 2.00000 259 -0.8754 2.00000 260 -0.8719 2.00000 261 -0.8365 2.00000 262 -0.8201 2.00000 263 -0.8190 2.00000 264 -0.7951 2.00000 265 -0.7923 2.00000 266 -0.7692 2.00000 267 -0.7423 2.00000 268 -0.7194 2.00000 269 -0.7113 2.00000 270 -0.6954 2.00000 271 -0.6405 2.00000 272 -0.6339 2.00000 273 -0.6271 2.00000 274 -0.6139 2.00000 275 -0.5645 2.00000 276 -0.5618 2.00000 277 -0.5460 2.00000 278 -0.5410 2.00000 279 -0.3259 2.00000 280 -0.3154 2.00000 281 4.6716 0.00000 282 5.7951 0.00000 283 6.0155 0.00000 284 6.3470 0.00000 285 6.4452 0.00000 286 6.6157 0.00000 287 6.6610 0.00000 288 6.7129 0.00000 289 6.8570 0.00000 290 6.9375 0.00000 291 7.0583 0.00000 292 7.1091 0.00000 293 7.1406 0.00000 294 7.2280 0.00000 295 7.2930 0.00000 296 7.3399 0.00000 297 7.3700 0.00000 298 7.4784 0.00000 299 7.5545 0.00000 300 7.6579 0.00000 301 7.6828 0.00000 302 7.6951 0.00000 303 7.7445 0.00000 304 7.7663 0.00000 305 7.8010 0.00000 306 7.8561 0.00000 307 7.8582 0.00000 308 7.8969 0.00000 309 7.9328 0.00000 310 8.0143 0.00000 311 8.0450 0.00000 312 8.0718 0.00000 313 8.1040 0.00000 314 8.1079 0.00000 315 8.1553 0.00000 316 8.1581 0.00000 317 8.1920 0.00000 318 8.2034 0.00000 319 8.2248 0.00000 320 8.2549 0.00000 321 8.2670 0.00000 322 8.3019 0.00000 323 8.3473 0.00000 324 8.4349 0.00000 325 8.4425 0.00000 326 8.4586 0.00000 327 8.5109 0.00000 328 8.5307 0.00000 329 8.5582 0.00000 330 8.6483 0.00000 331 8.6548 0.00000 332 8.6862 0.00000 333 8.7161 0.00000 334 8.7224 0.00000 335 8.7366 0.00000 336 8.7758 0.00000 337 8.8047 0.00000 338 8.8158 0.00000 339 8.9193 0.00000 340 8.9410 0.00000 341 8.9464 0.00000 342 8.9975 0.00000 343 9.0057 0.00000 344 9.0091 0.00000 345 9.0350 0.00000 346 9.0463 0.00000 347 9.1347 0.00000 348 9.1512 0.00000 349 9.1876 0.00000 350 9.2054 0.00000 351 9.2441 0.00000 352 9.3122 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9442 2.00000 2 -27.9442 2.00000 3 -27.6755 2.00000 4 -27.6755 2.00000 5 -27.5390 2.00000 6 -27.5390 2.00000 7 -27.5335 2.00000 8 -27.5335 2.00000 9 -23.4138 2.00000 10 -23.4057 2.00000 11 -23.3473 2.00000 12 -23.3422 2.00000 13 -23.1326 2.00000 14 -23.1261 2.00000 15 -23.0705 2.00000 16 -23.0669 2.00000 17 -19.8970 2.00000 18 -19.8548 2.00000 19 -19.8496 2.00000 20 -19.8083 2.00000 21 -19.7752 2.00000 22 -19.7518 2.00000 23 -19.7384 2.00000 24 -19.7358 2.00000 25 -19.6565 2.00000 26 -19.6467 2.00000 27 -19.6452 2.00000 28 -19.6316 2.00000 29 -19.5544 2.00000 30 -19.5477 2.00000 31 -19.5402 2.00000 32 -19.5388 2.00000 33 -19.5232 2.00000 34 -19.5217 2.00000 35 -19.4771 2.00000 36 -19.4768 2.00000 37 -19.2611 2.00000 38 -19.2200 2.00000 39 -19.1911 2.00000 40 -19.1787 2.00000 41 -19.1720 2.00000 42 -19.1709 2.00000 43 -19.1621 2.00000 44 -19.1575 2.00000 45 -19.1418 2.00000 46 -19.1348 2.00000 47 -19.0755 2.00000 48 -19.0695 2.00000 49 -19.0524 2.00000 50 -19.0177 2.00000 51 -18.9789 2.00000 52 -18.9446 2.00000 53 -18.9364 2.00000 54 -18.9262 2.00000 55 -18.8940 2.00000 56 -18.8816 2.00000 57 -18.8725 2.00000 58 -18.8701 2.00000 59 -18.8395 2.00000 60 -18.8186 2.00000 61 -18.7822 2.00000 62 -18.7578 2.00000 63 -13.3964 2.00000 64 -13.3963 2.00000 65 -12.8229 2.00000 66 -12.8222 2.00000 67 -12.7789 2.00000 68 -12.7784 2.00000 69 -12.6760 2.00000 70 -12.6755 2.00000 71 -11.4642 2.00000 72 -11.4638 2.00000 73 -11.4484 2.00000 74 -11.4475 2.00000 75 -11.4166 2.00000 76 -11.4165 2.00000 77 -11.2108 2.00000 78 -11.2107 2.00000 79 -11.1828 2.00000 80 -11.1823 2.00000 81 -11.1694 2.00000 82 -11.1688 2.00000 83 -11.1159 2.00000 84 -11.1157 2.00000 85 -11.0889 2.00000 86 -11.0889 2.00000 87 -11.0568 2.00000 88 -11.0567 2.00000 89 -11.0368 2.00000 90 -11.0364 2.00000 91 -11.0304 2.00000 92 -11.0302 2.00000 93 -11.0186 2.00000 94 -11.0186 2.00000 95 -9.4256 2.00000 96 -9.3021 2.00000 97 -9.2230 2.00000 98 -9.1056 2.00000 99 -9.0102 2.00000 100 -8.8971 2.00000 101 -8.7918 2.00000 102 -8.6926 2.00000 103 -7.9594 2.00000 104 -7.8354 2.00000 105 -7.7997 2.00000 106 -7.6724 2.00000 107 -7.6717 2.00000 108 -7.6497 2.00000 109 -7.6241 2.00000 110 -7.6190 2.00000 111 -7.5515 2.00000 112 -7.5495 2.00000 113 -7.4497 2.00000 114 -7.4372 2.00000 115 -7.4220 2.00000 116 -7.4213 2.00000 117 -7.3820 2.00000 118 -7.3703 2.00000 119 -7.3094 2.00000 120 -7.3076 2.00000 121 -7.2530 2.00000 122 -7.2220 2.00000 123 -7.1295 2.00000 124 -7.0606 2.00000 125 -7.0086 2.00000 126 -6.9947 2.00000 127 -6.9552 2.00000 128 -6.9181 2.00000 129 -6.7275 2.00000 130 -6.6987 2.00000 131 -6.6811 2.00000 132 -6.6365 2.00000 133 -6.5805 2.00000 134 -6.5755 2.00000 135 -6.5229 2.00000 136 -6.4732 2.00000 137 -6.4090 2.00000 138 -6.3730 2.00000 139 -6.3013 2.00000 140 -6.2386 2.00000 141 -6.2074 2.00000 142 -6.1994 2.00000 143 -6.0696 2.00000 144 -6.0683 2.00000 145 -5.9546 2.00000 146 -5.9395 2.00000 147 -5.7449 2.00000 148 -5.7243 2.00000 149 -5.3186 2.00000 150 -5.2904 2.00000 151 -5.2025 2.00000 152 -5.1595 2.00000 153 -4.8998 2.00000 154 -4.8838 2.00000 155 -4.8383 2.00000 156 -4.7748 2.00000 157 -4.7424 2.00000 158 -4.7031 2.00000 159 -4.5551 2.00000 160 -4.5443 2.00000 161 -4.4797 2.00000 162 -4.4602 2.00000 163 -4.4042 2.00000 164 -4.3892 2.00000 165 -4.3124 2.00000 166 -4.3080 2.00000 167 -4.1400 2.00000 168 -4.1094 2.00000 169 -3.7924 2.00000 170 -3.7599 2.00000 171 -3.7066 2.00000 172 -3.6540 2.00000 173 -3.6093 2.00000 174 -3.5737 2.00000 175 -3.5463 2.00000 176 -3.4917 2.00000 177 -3.4651 2.00000 178 -3.4325 2.00000 179 -3.3775 2.00000 180 -3.3638 2.00000 181 -3.2611 2.00000 182 -3.2506 2.00000 183 -3.2322 2.00000 184 -3.2078 2.00000 185 -3.1638 2.00000 186 -3.1562 2.00000 187 -3.1498 2.00000 188 -3.1456 2.00000 189 -3.1074 2.00000 190 -3.0807 2.00000 191 -3.0385 2.00000 192 -2.9619 2.00000 193 -2.9590 2.00000 194 -2.9231 2.00000 195 -2.9064 2.00000 196 -2.8901 2.00000 197 -2.8619 2.00000 198 -2.8318 2.00000 199 -2.7966 2.00000 200 -2.7388 2.00000 201 -2.6795 2.00000 202 -2.6728 2.00000 203 -2.5901 2.00000 204 -2.5678 2.00000 205 -2.5494 2.00000 206 -2.5476 2.00000 207 -2.5049 2.00000 208 -2.4914 2.00000 209 -2.4219 2.00000 210 -2.3896 2.00000 211 -2.2941 2.00000 212 -2.2938 2.00000 213 -2.2190 2.00000 214 -2.2045 2.00000 215 -2.1756 2.00000 216 -2.1451 2.00000 217 -2.1163 2.00000 218 -2.0991 2.00000 219 -2.0879 2.00000 220 -2.0010 2.00000 221 -1.9693 2.00000 222 -1.9443 2.00000 223 -1.8620 2.00000 224 -1.7676 2.00000 225 -1.7673 2.00000 226 -1.7560 2.00000 227 -1.7209 2.00000 228 -1.7101 2.00000 229 -1.5784 2.00000 230 -1.5775 2.00000 231 -1.5142 2.00000 232 -1.5113 2.00000 233 -1.4915 2.00000 234 -1.4441 2.00000 235 -1.3775 2.00000 236 -1.3648 2.00000 237 -1.2953 2.00000 238 -1.2654 2.00000 239 -1.2548 2.00000 240 -1.1819 2.00000 241 -1.1759 2.00000 242 -1.1512 2.00000 243 -1.1505 2.00000 244 -1.1247 2.00000 245 -1.1193 2.00000 246 -1.0845 2.00000 247 -1.0804 2.00000 248 -1.0686 2.00000 249 -1.0171 2.00000 250 -1.0012 2.00000 251 -0.9922 2.00000 252 -0.9877 2.00000 253 -0.9772 2.00000 254 -0.9586 2.00000 255 -0.9154 2.00000 256 -0.9078 2.00000 257 -0.8908 2.00000 258 -0.8838 2.00000 259 -0.8697 2.00000 260 -0.8477 2.00000 261 -0.8436 2.00000 262 -0.8236 2.00000 263 -0.7917 2.00000 264 -0.7779 2.00000 265 -0.7700 2.00000 266 -0.7645 2.00000 267 -0.7570 2.00000 268 -0.7538 2.00000 269 -0.7086 2.00000 270 -0.7043 2.00000 271 -0.6756 2.00000 272 -0.6352 2.00000 273 -0.6344 2.00000 274 -0.6041 2.00000 275 -0.5714 2.00000 276 -0.5601 2.00000 277 -0.5471 2.00000 278 -0.5037 2.00000 279 -0.3337 2.00000 280 -0.3247 2.00000 281 5.0391 0.00000 282 5.1769 0.00000 283 6.1074 0.00000 284 6.2204 0.00000 285 6.4758 0.00000 286 6.6623 0.00000 287 6.6695 0.00000 288 6.7458 0.00000 289 6.9073 0.00000 290 7.0025 0.00000 291 7.1275 0.00000 292 7.2103 0.00000 293 7.2770 0.00000 294 7.3078 0.00000 295 7.3263 0.00000 296 7.3351 0.00000 297 7.3895 0.00000 298 7.5164 0.00000 299 7.5519 0.00000 300 7.5926 0.00000 301 7.6379 0.00000 302 7.6418 0.00000 303 7.7202 0.00000 304 7.7544 0.00000 305 7.7867 0.00000 306 7.8139 0.00000 307 7.8893 0.00000 308 7.9331 0.00000 309 7.9404 0.00000 310 7.9484 0.00000 311 7.9697 0.00000 312 8.0229 0.00000 313 8.0610 0.00000 314 8.0693 0.00000 315 8.1042 0.00000 316 8.1334 0.00000 317 8.1557 0.00000 318 8.2149 0.00000 319 8.2309 0.00000 320 8.2614 0.00000 321 8.3357 0.00000 322 8.3600 0.00000 323 8.3825 0.00000 324 8.4264 0.00000 325 8.4487 0.00000 326 8.4868 0.00000 327 8.5037 0.00000 328 8.5132 0.00000 329 8.5602 0.00000 330 8.5616 0.00000 331 8.5776 0.00000 332 8.6501 0.00000 333 8.6644 0.00000 334 8.7037 0.00000 335 8.7303 0.00000 336 8.7814 0.00000 337 8.8086 0.00000 338 8.8618 0.00000 339 8.8858 0.00000 340 8.9353 0.00000 341 8.9524 0.00000 342 8.9975 0.00000 343 9.0075 0.00000 344 9.0497 0.00000 345 9.0535 0.00000 346 9.0574 0.00000 347 9.1419 0.00000 348 9.1747 0.00000 349 9.1889 0.00000 350 9.2080 0.00000 351 9.2349 0.00000 352 9.2418 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9442 2.00000 2 -27.9442 2.00000 3 -27.6755 2.00000 4 -27.6755 2.00000 5 -27.5391 2.00000 6 -27.5390 2.00000 7 -27.5336 2.00000 8 -27.5334 2.00000 9 -23.4130 2.00000 10 -23.4065 2.00000 11 -23.3482 2.00000 12 -23.3414 2.00000 13 -23.1331 2.00000 14 -23.1256 2.00000 15 -23.0701 2.00000 16 -23.0675 2.00000 17 -19.8977 2.00000 18 -19.8554 2.00000 19 -19.8488 2.00000 20 -19.8060 2.00000 21 -19.7729 2.00000 22 -19.7539 2.00000 23 -19.7389 2.00000 24 -19.7380 2.00000 25 -19.6581 2.00000 26 -19.6478 2.00000 27 -19.6442 2.00000 28 -19.6306 2.00000 29 -19.5544 2.00000 30 -19.5486 2.00000 31 -19.5401 2.00000 32 -19.5365 2.00000 33 -19.5257 2.00000 34 -19.5205 2.00000 35 -19.4774 2.00000 36 -19.4767 2.00000 37 -19.2588 2.00000 38 -19.2219 2.00000 39 -19.1936 2.00000 40 -19.1848 2.00000 41 -19.1710 2.00000 42 -19.1673 2.00000 43 -19.1604 2.00000 44 -19.1596 2.00000 45 -19.1404 2.00000 46 -19.1351 2.00000 47 -19.0743 2.00000 48 -19.0653 2.00000 49 -19.0479 2.00000 50 -19.0249 2.00000 51 -18.9808 2.00000 52 -18.9440 2.00000 53 -18.9362 2.00000 54 -18.9264 2.00000 55 -18.8945 2.00000 56 -18.8806 2.00000 57 -18.8718 2.00000 58 -18.8707 2.00000 59 -18.8395 2.00000 60 -18.8187 2.00000 61 -18.7825 2.00000 62 -18.7577 2.00000 63 -13.3972 2.00000 64 -13.3955 2.00000 65 -12.8257 2.00000 66 -12.8194 2.00000 67 -12.7801 2.00000 68 -12.7770 2.00000 69 -12.6775 2.00000 70 -12.6740 2.00000 71 -11.4645 2.00000 72 -11.4636 2.00000 73 -11.4482 2.00000 74 -11.4477 2.00000 75 -11.4167 2.00000 76 -11.4164 2.00000 77 -11.2116 2.00000 78 -11.2098 2.00000 79 -11.1835 2.00000 80 -11.1805 2.00000 81 -11.1705 2.00000 82 -11.1693 2.00000 83 -11.1208 2.00000 84 -11.1094 2.00000 85 -11.0929 2.00000 86 -11.0869 2.00000 87 -11.0583 2.00000 88 -11.0551 2.00000 89 -11.0393 2.00000 90 -11.0322 2.00000 91 -11.0318 2.00000 92 -11.0301 2.00000 93 -11.0193 2.00000 94 -11.0180 2.00000 95 -9.4391 2.00000 96 -9.2598 2.00000 97 -9.2306 2.00000 98 -9.0805 2.00000 99 -9.0576 2.00000 100 -8.8743 2.00000 101 -8.8666 2.00000 102 -8.6331 2.00000 103 -7.9642 2.00000 104 -7.8154 2.00000 105 -7.8061 2.00000 106 -7.7106 2.00000 107 -7.6613 2.00000 108 -7.6523 2.00000 109 -7.6201 2.00000 110 -7.6199 2.00000 111 -7.5964 2.00000 112 -7.4632 2.00000 113 -7.4534 2.00000 114 -7.4466 2.00000 115 -7.4383 2.00000 116 -7.4129 2.00000 117 -7.3872 2.00000 118 -7.3569 2.00000 119 -7.3039 2.00000 120 -7.2887 2.00000 121 -7.2524 2.00000 122 -7.2512 2.00000 123 -7.1724 2.00000 124 -7.0630 2.00000 125 -6.9961 2.00000 126 -6.9701 2.00000 127 -6.9551 2.00000 128 -6.8735 2.00000 129 -6.7961 2.00000 130 -6.7480 2.00000 131 -6.6284 2.00000 132 -6.6182 2.00000 133 -6.5940 2.00000 134 -6.5506 2.00000 135 -6.5219 2.00000 136 -6.4857 2.00000 137 -6.4153 2.00000 138 -6.3709 2.00000 139 -6.3170 2.00000 140 -6.2244 2.00000 141 -6.2076 2.00000 142 -6.1936 2.00000 143 -6.0789 2.00000 144 -6.0623 2.00000 145 -5.9643 2.00000 146 -5.9270 2.00000 147 -5.7363 2.00000 148 -5.7340 2.00000 149 -5.3370 2.00000 150 -5.2449 2.00000 151 -5.2346 2.00000 152 -5.1523 2.00000 153 -4.9175 2.00000 154 -4.8948 2.00000 155 -4.7943 2.00000 156 -4.7808 2.00000 157 -4.7546 2.00000 158 -4.6607 2.00000 159 -4.6141 2.00000 160 -4.5356 2.00000 161 -4.4773 2.00000 162 -4.4475 2.00000 163 -4.4289 2.00000 164 -4.3517 2.00000 165 -4.3309 2.00000 166 -4.3152 2.00000 167 -4.1471 2.00000 168 -4.1047 2.00000 169 -3.8086 2.00000 170 -3.7356 2.00000 171 -3.7280 2.00000 172 -3.6509 2.00000 173 -3.6008 2.00000 174 -3.5974 2.00000 175 -3.4983 2.00000 176 -3.4913 2.00000 177 -3.4893 2.00000 178 -3.4014 2.00000 179 -3.3911 2.00000 180 -3.3761 2.00000 181 -3.2919 2.00000 182 -3.2495 2.00000 183 -3.2291 2.00000 184 -3.2109 2.00000 185 -3.1819 2.00000 186 -3.1464 2.00000 187 -3.1322 2.00000 188 -3.1311 2.00000 189 -3.0906 2.00000 190 -3.0833 2.00000 191 -3.0429 2.00000 192 -2.9904 2.00000 193 -2.9681 2.00000 194 -2.9259 2.00000 195 -2.8824 2.00000 196 -2.8710 2.00000 197 -2.8701 2.00000 198 -2.8199 2.00000 199 -2.7737 2.00000 200 -2.7419 2.00000 201 -2.6946 2.00000 202 -2.6467 2.00000 203 -2.5854 2.00000 204 -2.5699 2.00000 205 -2.5535 2.00000 206 -2.5468 2.00000 207 -2.5431 2.00000 208 -2.4746 2.00000 209 -2.4327 2.00000 210 -2.3855 2.00000 211 -2.3163 2.00000 212 -2.2691 2.00000 213 -2.2095 2.00000 214 -2.1956 2.00000 215 -2.1729 2.00000 216 -2.1616 2.00000 217 -2.1539 2.00000 218 -2.0984 2.00000 219 -2.0047 2.00000 220 -2.0024 2.00000 221 -1.9761 2.00000 222 -1.9579 2.00000 223 -1.8886 2.00000 224 -1.7720 2.00000 225 -1.7672 2.00000 226 -1.7552 2.00000 227 -1.7528 2.00000 228 -1.6999 2.00000 229 -1.5799 2.00000 230 -1.5640 2.00000 231 -1.5129 2.00000 232 -1.5032 2.00000 233 -1.4964 2.00000 234 -1.4374 2.00000 235 -1.3832 2.00000 236 -1.3585 2.00000 237 -1.2892 2.00000 238 -1.2624 2.00000 239 -1.2581 2.00000 240 -1.2206 2.00000 241 -1.1877 2.00000 242 -1.1686 2.00000 243 -1.1375 2.00000 244 -1.1339 2.00000 245 -1.1035 2.00000 246 -1.0960 2.00000 247 -1.0382 2.00000 248 -1.0315 2.00000 249 -1.0288 2.00000 250 -1.0264 2.00000 251 -0.9922 2.00000 252 -0.9850 2.00000 253 -0.9778 2.00000 254 -0.9335 2.00000 255 -0.9238 2.00000 256 -0.9016 2.00000 257 -0.8935 2.00000 258 -0.8817 2.00000 259 -0.8815 2.00000 260 -0.8612 2.00000 261 -0.8485 2.00000 262 -0.8368 2.00000 263 -0.8013 2.00000 264 -0.7963 2.00000 265 -0.7877 2.00000 266 -0.7484 2.00000 267 -0.7424 2.00000 268 -0.7218 2.00000 269 -0.7008 2.00000 270 -0.6975 2.00000 271 -0.6757 2.00000 272 -0.6483 2.00000 273 -0.6400 2.00000 274 -0.6019 2.00000 275 -0.5838 2.00000 276 -0.5625 2.00000 277 -0.5495 2.00000 278 -0.4981 2.00000 279 -0.3304 2.00000 280 -0.3201 2.00000 281 5.2316 0.00000 282 5.4072 0.00000 283 5.4315 0.00000 284 6.0191 0.00000 285 6.6060 0.00000 286 6.6571 0.00000 287 6.8662 0.00000 288 6.9198 0.00000 289 7.0042 0.00000 290 7.0658 0.00000 291 7.1437 0.00000 292 7.1558 0.00000 293 7.3133 0.00000 294 7.3320 0.00000 295 7.3711 0.00000 296 7.3747 0.00000 297 7.3862 0.00000 298 7.4335 0.00000 299 7.4433 0.00000 300 7.5400 0.00000 301 7.6187 0.00000 302 7.7074 0.00000 303 7.7417 0.00000 304 7.8082 0.00000 305 7.8206 0.00000 306 7.8401 0.00000 307 7.8830 0.00000 308 7.8950 0.00000 309 7.8986 0.00000 310 7.9812 0.00000 311 8.0103 0.00000 312 8.0212 0.00000 313 8.0558 0.00000 314 8.0670 0.00000 315 8.1054 0.00000 316 8.1065 0.00000 317 8.1523 0.00000 318 8.1576 0.00000 319 8.1656 0.00000 320 8.2570 0.00000 321 8.2728 0.00000 322 8.3113 0.00000 323 8.3840 0.00000 324 8.4307 0.00000 325 8.4396 0.00000 326 8.5009 0.00000 327 8.5178 0.00000 328 8.5369 0.00000 329 8.5559 0.00000 330 8.6057 0.00000 331 8.6740 0.00000 332 8.6885 0.00000 333 8.7248 0.00000 334 8.7370 0.00000 335 8.7447 0.00000 336 8.7699 0.00000 337 8.7804 0.00000 338 8.7965 0.00000 339 8.8083 0.00000 340 8.8368 0.00000 341 8.9048 0.00000 342 8.9494 0.00000 343 8.9571 0.00000 344 9.0084 0.00000 345 9.0467 0.00000 346 9.0697 0.00000 347 9.0754 0.00000 348 9.1639 0.00000 349 9.1650 0.00000 350 9.1824 0.00000 351 9.2388 0.00000 352 9.2467 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9442 2.00000 2 -27.9441 2.00000 3 -27.6755 2.00000 4 -27.6754 2.00000 5 -27.5391 2.00000 6 -27.5390 2.00000 7 -27.5336 2.00000 8 -27.5334 2.00000 9 -23.4142 2.00000 10 -23.4045 2.00000 11 -23.3463 2.00000 12 -23.3429 2.00000 13 -23.1325 2.00000 14 -23.1270 2.00000 15 -23.0712 2.00000 16 -23.0666 2.00000 17 -19.9068 2.00000 18 -19.8649 2.00000 19 -19.8488 2.00000 20 -19.7921 2.00000 21 -19.7689 2.00000 22 -19.7654 2.00000 23 -19.7310 2.00000 24 -19.7301 2.00000 25 -19.6584 2.00000 26 -19.6416 2.00000 27 -19.6393 2.00000 28 -19.6352 2.00000 29 -19.5698 2.00000 30 -19.5647 2.00000 31 -19.5361 2.00000 32 -19.5270 2.00000 33 -19.5261 2.00000 34 -19.5038 2.00000 35 -19.4811 2.00000 36 -19.4758 2.00000 37 -19.2556 2.00000 38 -19.2163 2.00000 39 -19.1864 2.00000 40 -19.1769 2.00000 41 -19.1763 2.00000 42 -19.1720 2.00000 43 -19.1646 2.00000 44 -19.1553 2.00000 45 -19.1356 2.00000 46 -19.1324 2.00000 47 -19.0740 2.00000 48 -19.0693 2.00000 49 -19.0646 2.00000 50 -19.0171 2.00000 51 -18.9777 2.00000 52 -18.9439 2.00000 53 -18.9406 2.00000 54 -18.9296 2.00000 55 -18.8938 2.00000 56 -18.8823 2.00000 57 -18.8748 2.00000 58 -18.8741 2.00000 59 -18.8386 2.00000 60 -18.8172 2.00000 61 -18.7820 2.00000 62 -18.7580 2.00000 63 -13.3994 2.00000 64 -13.3988 2.00000 65 -12.8267 2.00000 66 -12.8212 2.00000 67 -12.7714 2.00000 68 -12.7701 2.00000 69 -12.6779 2.00000 70 -12.6732 2.00000 71 -11.4652 2.00000 72 -11.4645 2.00000 73 -11.4493 2.00000 74 -11.4472 2.00000 75 -11.4212 2.00000 76 -11.4205 2.00000 77 -11.2107 2.00000 78 -11.2089 2.00000 79 -11.1846 2.00000 80 -11.1798 2.00000 81 -11.1698 2.00000 82 -11.1691 2.00000 83 -11.1220 2.00000 84 -11.1105 2.00000 85 -11.0931 2.00000 86 -11.0858 2.00000 87 -11.0582 2.00000 88 -11.0549 2.00000 89 -11.0380 2.00000 90 -11.0329 2.00000 91 -11.0321 2.00000 92 -11.0310 2.00000 93 -11.0196 2.00000 94 -11.0170 2.00000 95 -9.3895 2.00000 96 -9.1975 2.00000 97 -9.1895 2.00000 98 -9.1242 2.00000 99 -9.0019 2.00000 100 -8.9236 2.00000 101 -8.9119 2.00000 102 -8.7525 2.00000 103 -7.9258 2.00000 104 -7.8626 2.00000 105 -7.8587 2.00000 106 -7.6990 2.00000 107 -7.6911 2.00000 108 -7.6627 2.00000 109 -7.6170 2.00000 110 -7.5863 2.00000 111 -7.5585 2.00000 112 -7.5021 2.00000 113 -7.4846 2.00000 114 -7.4542 2.00000 115 -7.4482 2.00000 116 -7.4126 2.00000 117 -7.3738 2.00000 118 -7.3413 2.00000 119 -7.3071 2.00000 120 -7.2976 2.00000 121 -7.2708 2.00000 122 -7.1733 2.00000 123 -7.1491 2.00000 124 -7.0934 2.00000 125 -7.0385 2.00000 126 -6.9237 2.00000 127 -6.8790 2.00000 128 -6.8772 2.00000 129 -6.7367 2.00000 130 -6.7190 2.00000 131 -6.6985 2.00000 132 -6.6380 2.00000 133 -6.5680 2.00000 134 -6.5462 2.00000 135 -6.5241 2.00000 136 -6.4733 2.00000 137 -6.3572 2.00000 138 -6.3271 2.00000 139 -6.3017 2.00000 140 -6.2636 2.00000 141 -6.2621 2.00000 142 -6.1446 2.00000 143 -6.1393 2.00000 144 -6.1178 2.00000 145 -5.9524 2.00000 146 -5.9378 2.00000 147 -5.7456 2.00000 148 -5.7130 2.00000 149 -5.3442 2.00000 150 -5.2521 2.00000 151 -5.1708 2.00000 152 -5.1352 2.00000 153 -4.9560 2.00000 154 -4.8793 2.00000 155 -4.8050 2.00000 156 -4.7944 2.00000 157 -4.7785 2.00000 158 -4.6417 2.00000 159 -4.5789 2.00000 160 -4.5478 2.00000 161 -4.5041 2.00000 162 -4.4864 2.00000 163 -4.4257 2.00000 164 -4.3436 2.00000 165 -4.2960 2.00000 166 -4.2593 2.00000 167 -4.2249 2.00000 168 -4.2024 2.00000 169 -3.7917 2.00000 170 -3.7693 2.00000 171 -3.7483 2.00000 172 -3.6060 2.00000 173 -3.5777 2.00000 174 -3.5408 2.00000 175 -3.4474 2.00000 176 -3.4196 2.00000 177 -3.3943 2.00000 178 -3.3376 2.00000 179 -3.3329 2.00000 180 -3.3145 2.00000 181 -3.3098 2.00000 182 -3.2320 2.00000 183 -3.2099 2.00000 184 -3.2050 2.00000 185 -3.1677 2.00000 186 -3.1649 2.00000 187 -3.1460 2.00000 188 -3.1243 2.00000 189 -3.1050 2.00000 190 -3.0765 2.00000 191 -3.0645 2.00000 192 -3.0576 2.00000 193 -2.9981 2.00000 194 -2.9633 2.00000 195 -2.9282 2.00000 196 -2.8981 2.00000 197 -2.8874 2.00000 198 -2.8503 2.00000 199 -2.7925 2.00000 200 -2.7772 2.00000 201 -2.7105 2.00000 202 -2.6386 2.00000 203 -2.6228 2.00000 204 -2.6082 2.00000 205 -2.6056 2.00000 206 -2.6025 2.00000 207 -2.5436 2.00000 208 -2.5215 2.00000 209 -2.4116 2.00000 210 -2.3965 2.00000 211 -2.2840 2.00000 212 -2.2357 2.00000 213 -2.2270 2.00000 214 -2.1858 2.00000 215 -2.1854 2.00000 216 -2.1700 2.00000 217 -2.1318 2.00000 218 -2.0242 2.00000 219 -2.0167 2.00000 220 -1.9584 2.00000 221 -1.9332 2.00000 222 -1.9166 2.00000 223 -1.8551 2.00000 224 -1.7818 2.00000 225 -1.7537 2.00000 226 -1.7476 2.00000 227 -1.7368 2.00000 228 -1.7241 2.00000 229 -1.5561 2.00000 230 -1.5543 2.00000 231 -1.5146 2.00000 232 -1.5108 2.00000 233 -1.4960 2.00000 234 -1.4602 2.00000 235 -1.3983 2.00000 236 -1.3804 2.00000 237 -1.2896 2.00000 238 -1.2850 2.00000 239 -1.2591 2.00000 240 -1.1867 2.00000 241 -1.1665 2.00000 242 -1.1398 2.00000 243 -1.1388 2.00000 244 -1.1294 2.00000 245 -1.1226 2.00000 246 -1.0835 2.00000 247 -1.0593 2.00000 248 -1.0385 2.00000 249 -1.0364 2.00000 250 -1.0270 2.00000 251 -0.9838 2.00000 252 -0.9602 2.00000 253 -0.9432 2.00000 254 -0.9375 2.00000 255 -0.9275 2.00000 256 -0.9047 2.00000 257 -0.8986 2.00000 258 -0.8925 2.00000 259 -0.8826 2.00000 260 -0.8749 2.00000 261 -0.8552 2.00000 262 -0.8473 2.00000 263 -0.8212 2.00000 264 -0.8142 2.00000 265 -0.8050 2.00000 266 -0.7670 2.00000 267 -0.7510 2.00000 268 -0.7424 2.00000 269 -0.7180 2.00000 270 -0.7015 2.00000 271 -0.6873 2.00000 272 -0.6485 2.00000 273 -0.6333 2.00000 274 -0.6233 2.00000 275 -0.5771 2.00000 276 -0.5650 2.00000 277 -0.5542 2.00000 278 -0.5413 2.00000 279 -0.3298 2.00000 280 -0.3066 2.00000 281 5.2738 0.00000 282 5.4482 0.00000 283 6.2348 0.00000 284 6.2560 0.00000 285 6.3525 0.00000 286 6.4576 0.00000 287 6.6649 0.00000 288 6.8111 0.00000 289 6.8151 0.00000 290 6.8706 0.00000 291 7.0181 0.00000 292 7.0839 0.00000 293 7.1096 0.00000 294 7.1601 0.00000 295 7.2832 0.00000 296 7.2912 0.00000 297 7.3130 0.00000 298 7.3674 0.00000 299 7.3710 0.00000 300 7.6135 0.00000 301 7.6185 0.00000 302 7.6266 0.00000 303 7.7431 0.00000 304 7.7591 0.00000 305 7.7696 0.00000 306 7.8369 0.00000 307 7.8755 0.00000 308 7.9510 0.00000 309 7.9697 0.00000 310 8.0357 0.00000 311 8.0558 0.00000 312 8.0603 0.00000 313 8.0829 0.00000 314 8.0930 0.00000 315 8.1155 0.00000 316 8.2057 0.00000 317 8.2421 0.00000 318 8.2516 0.00000 319 8.2721 0.00000 320 8.2890 0.00000 321 8.3524 0.00000 322 8.4169 0.00000 323 8.4330 0.00000 324 8.4534 0.00000 325 8.4842 0.00000 326 8.4853 0.00000 327 8.5356 0.00000 328 8.5975 0.00000 329 8.6090 0.00000 330 8.6144 0.00000 331 8.6272 0.00000 332 8.7660 0.00000 333 8.7756 0.00000 334 8.7916 0.00000 335 8.8026 0.00000 336 8.8179 0.00000 337 8.8522 0.00000 338 8.8965 0.00000 339 8.8971 0.00000 340 8.9051 0.00000 341 8.9230 0.00000 342 8.9537 0.00000 343 8.9752 0.00000 344 8.9911 0.00000 345 9.0775 0.00000 346 9.1059 0.00000 347 9.1186 0.00000 348 9.1265 0.00000 349 9.1301 0.00000 350 9.1341 0.00000 351 9.2433 0.00000 352 9.2550 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9442 2.00000 2 -27.9442 2.00000 3 -27.6755 2.00000 4 -27.6755 2.00000 5 -27.5390 2.00000 6 -27.5390 2.00000 7 -27.5335 2.00000 8 -27.5335 2.00000 9 -23.4135 2.00000 10 -23.4053 2.00000 11 -23.3472 2.00000 12 -23.3420 2.00000 13 -23.1330 2.00000 14 -23.1265 2.00000 15 -23.0707 2.00000 16 -23.0671 2.00000 17 -19.9063 2.00000 18 -19.8658 2.00000 19 -19.8489 2.00000 20 -19.7933 2.00000 21 -19.7666 2.00000 22 -19.7627 2.00000 23 -19.7336 2.00000 24 -19.7327 2.00000 25 -19.6513 2.00000 26 -19.6448 2.00000 27 -19.6395 2.00000 28 -19.6394 2.00000 29 -19.5676 2.00000 30 -19.5661 2.00000 31 -19.5376 2.00000 32 -19.5273 2.00000 33 -19.5229 2.00000 34 -19.5073 2.00000 35 -19.4786 2.00000 36 -19.4766 2.00000 37 -19.2530 2.00000 38 -19.2191 2.00000 39 -19.1894 2.00000 40 -19.1794 2.00000 41 -19.1733 2.00000 42 -19.1721 2.00000 43 -19.1636 2.00000 44 -19.1572 2.00000 45 -19.1354 2.00000 46 -19.1321 2.00000 47 -19.0716 2.00000 48 -19.0696 2.00000 49 -19.0573 2.00000 50 -19.0246 2.00000 51 -18.9778 2.00000 52 -18.9434 2.00000 53 -18.9404 2.00000 54 -18.9301 2.00000 55 -18.8945 2.00000 56 -18.8816 2.00000 57 -18.8756 2.00000 58 -18.8731 2.00000 59 -18.8386 2.00000 60 -18.8175 2.00000 61 -18.7822 2.00000 62 -18.7581 2.00000 63 -13.3992 2.00000 64 -13.3990 2.00000 65 -12.8241 2.00000 66 -12.8240 2.00000 67 -12.7710 2.00000 68 -12.7705 2.00000 69 -12.6754 2.00000 70 -12.6753 2.00000 71 -11.4651 2.00000 72 -11.4648 2.00000 73 -11.4486 2.00000 74 -11.4478 2.00000 75 -11.4210 2.00000 76 -11.4207 2.00000 77 -11.2099 2.00000 78 -11.2098 2.00000 79 -11.1833 2.00000 80 -11.1827 2.00000 81 -11.1693 2.00000 82 -11.1687 2.00000 83 -11.1169 2.00000 84 -11.1167 2.00000 85 -11.0889 2.00000 86 -11.0888 2.00000 87 -11.0565 2.00000 88 -11.0564 2.00000 89 -11.0361 2.00000 90 -11.0359 2.00000 91 -11.0313 2.00000 92 -11.0312 2.00000 93 -11.0183 2.00000 94 -11.0182 2.00000 95 -9.3897 2.00000 96 -9.1970 2.00000 97 -9.1871 2.00000 98 -9.1183 2.00000 99 -9.0045 2.00000 100 -8.9316 2.00000 101 -8.9131 2.00000 102 -8.7491 2.00000 103 -7.9252 2.00000 104 -7.8620 2.00000 105 -7.8602 2.00000 106 -7.6994 2.00000 107 -7.6960 2.00000 108 -7.6329 2.00000 109 -7.6249 2.00000 110 -7.5885 2.00000 111 -7.5732 2.00000 112 -7.5460 2.00000 113 -7.4925 2.00000 114 -7.4360 2.00000 115 -7.4144 2.00000 116 -7.3810 2.00000 117 -7.3701 2.00000 118 -7.3686 2.00000 119 -7.2992 2.00000 120 -7.2964 2.00000 121 -7.2668 2.00000 122 -7.1853 2.00000 123 -7.1535 2.00000 124 -7.0936 2.00000 125 -7.0446 2.00000 126 -6.9179 2.00000 127 -6.8843 2.00000 128 -6.8698 2.00000 129 -6.7432 2.00000 130 -6.7137 2.00000 131 -6.7012 2.00000 132 -6.6579 2.00000 133 -6.5563 2.00000 134 -6.5516 2.00000 135 -6.5177 2.00000 136 -6.4947 2.00000 137 -6.3425 2.00000 138 -6.3070 2.00000 139 -6.2874 2.00000 140 -6.2814 2.00000 141 -6.2585 2.00000 142 -6.1415 2.00000 143 -6.1408 2.00000 144 -6.1313 2.00000 145 -5.9491 2.00000 146 -5.9401 2.00000 147 -5.7362 2.00000 148 -5.7227 2.00000 149 -5.3165 2.00000 150 -5.2638 2.00000 151 -5.1681 2.00000 152 -5.1633 2.00000 153 -4.9184 2.00000 154 -4.9111 2.00000 155 -4.8243 2.00000 156 -4.7789 2.00000 157 -4.7275 2.00000 158 -4.7050 2.00000 159 -4.5462 2.00000 160 -4.5219 2.00000 161 -4.5172 2.00000 162 -4.4947 2.00000 163 -4.4055 2.00000 164 -4.3934 2.00000 165 -4.2939 2.00000 166 -4.2666 2.00000 167 -4.2265 2.00000 168 -4.1995 2.00000 169 -3.8028 2.00000 170 -3.7709 2.00000 171 -3.7337 2.00000 172 -3.5872 2.00000 173 -3.5709 2.00000 174 -3.5630 2.00000 175 -3.4612 2.00000 176 -3.4051 2.00000 177 -3.3741 2.00000 178 -3.3413 2.00000 179 -3.3306 2.00000 180 -3.3300 2.00000 181 -3.3167 2.00000 182 -3.2203 2.00000 183 -3.2124 2.00000 184 -3.2081 2.00000 185 -3.1785 2.00000 186 -3.1670 2.00000 187 -3.1543 2.00000 188 -3.1062 2.00000 189 -3.0981 2.00000 190 -3.0783 2.00000 191 -3.0661 2.00000 192 -3.0355 2.00000 193 -3.0112 2.00000 194 -2.9459 2.00000 195 -2.9158 2.00000 196 -2.9073 2.00000 197 -2.8803 2.00000 198 -2.8322 2.00000 199 -2.7867 2.00000 200 -2.7776 2.00000 201 -2.7110 2.00000 202 -2.7042 2.00000 203 -2.6304 2.00000 204 -2.6200 2.00000 205 -2.5954 2.00000 206 -2.5705 2.00000 207 -2.5477 2.00000 208 -2.5405 2.00000 209 -2.4025 2.00000 210 -2.3722 2.00000 211 -2.2682 2.00000 212 -2.2560 2.00000 213 -2.2051 2.00000 214 -2.2028 2.00000 215 -2.1855 2.00000 216 -2.1571 2.00000 217 -2.1514 2.00000 218 -2.0385 2.00000 219 -2.0194 2.00000 220 -1.9602 2.00000 221 -1.9399 2.00000 222 -1.8968 2.00000 223 -1.8622 2.00000 224 -1.7804 2.00000 225 -1.7581 2.00000 226 -1.7479 2.00000 227 -1.7462 2.00000 228 -1.7364 2.00000 229 -1.5559 2.00000 230 -1.5498 2.00000 231 -1.5219 2.00000 232 -1.5052 2.00000 233 -1.4656 2.00000 234 -1.4629 2.00000 235 -1.4028 2.00000 236 -1.3746 2.00000 237 -1.3013 2.00000 238 -1.2854 2.00000 239 -1.2587 2.00000 240 -1.1881 2.00000 241 -1.1634 2.00000 242 -1.1447 2.00000 243 -1.1392 2.00000 244 -1.1332 2.00000 245 -1.1097 2.00000 246 -1.0930 2.00000 247 -1.0741 2.00000 248 -1.0290 2.00000 249 -1.0162 2.00000 250 -1.0104 2.00000 251 -0.9906 2.00000 252 -0.9795 2.00000 253 -0.9606 2.00000 254 -0.9512 2.00000 255 -0.9472 2.00000 256 -0.9143 2.00000 257 -0.8841 2.00000 258 -0.8729 2.00000 259 -0.8669 2.00000 260 -0.8632 2.00000 261 -0.8399 2.00000 262 -0.8285 2.00000 263 -0.8122 2.00000 264 -0.8055 2.00000 265 -0.7890 2.00000 266 -0.7880 2.00000 267 -0.7728 2.00000 268 -0.7614 2.00000 269 -0.7150 2.00000 270 -0.6968 2.00000 271 -0.6757 2.00000 272 -0.6724 2.00000 273 -0.6297 2.00000 274 -0.6279 2.00000 275 -0.6083 2.00000 276 -0.5668 2.00000 277 -0.5586 2.00000 278 -0.4977 2.00000 279 -0.3295 2.00000 280 -0.3222 2.00000 281 5.4439 0.00000 282 5.6753 0.00000 283 5.8261 0.00000 284 5.8968 0.00000 285 6.4137 0.00000 286 6.4966 0.00000 287 6.6266 0.00000 288 6.7921 0.00000 289 6.8025 0.00000 290 6.9128 0.00000 291 7.0856 0.00000 292 7.0976 0.00000 293 7.2162 0.00000 294 7.2561 0.00000 295 7.3191 0.00000 296 7.3353 0.00000 297 7.3746 0.00000 298 7.4662 0.00000 299 7.5252 0.00000 300 7.5391 0.00000 301 7.5898 0.00000 302 7.6166 0.00000 303 7.6448 0.00000 304 7.7776 0.00000 305 7.8265 0.00000 306 7.8522 0.00000 307 7.9182 0.00000 308 7.9213 0.00000 309 7.9324 0.00000 310 7.9683 0.00000 311 8.0413 0.00000 312 8.0632 0.00000 313 8.0678 0.00000 314 8.1081 0.00000 315 8.1505 0.00000 316 8.1900 0.00000 317 8.2154 0.00000 318 8.2303 0.00000 319 8.2544 0.00000 320 8.2592 0.00000 321 8.3853 0.00000 322 8.3908 0.00000 323 8.4076 0.00000 324 8.4526 0.00000 325 8.4937 0.00000 326 8.4946 0.00000 327 8.5199 0.00000 328 8.5499 0.00000 329 8.5752 0.00000 330 8.5884 0.00000 331 8.6454 0.00000 332 8.6536 0.00000 333 8.6697 0.00000 334 8.7481 0.00000 335 8.7819 0.00000 336 8.8084 0.00000 337 8.8160 0.00000 338 8.8313 0.00000 339 8.8857 0.00000 340 8.9148 0.00000 341 8.9302 0.00000 342 9.0164 0.00000 343 9.0713 0.00000 344 9.0855 0.00000 345 9.0953 0.00000 346 9.1252 0.00000 347 9.1530 0.00000 348 9.1670 0.00000 349 9.1870 0.00000 350 9.1970 0.00000 351 9.2232 0.00000 352 9.2837 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9442 2.00000 2 -27.9442 2.00000 3 -27.6755 2.00000 4 -27.6755 2.00000 5 -27.5391 2.00000 6 -27.5390 2.00000 7 -27.5336 2.00000 8 -27.5334 2.00000 9 -23.4127 2.00000 10 -23.4061 2.00000 11 -23.3481 2.00000 12 -23.3412 2.00000 13 -23.1335 2.00000 14 -23.1260 2.00000 15 -23.0703 2.00000 16 -23.0677 2.00000 17 -19.9065 2.00000 18 -19.8654 2.00000 19 -19.8497 2.00000 20 -19.7893 2.00000 21 -19.7652 2.00000 22 -19.7645 2.00000 23 -19.7395 2.00000 24 -19.7318 2.00000 25 -19.6464 2.00000 26 -19.6456 2.00000 27 -19.6410 2.00000 28 -19.6396 2.00000 29 -19.5677 2.00000 30 -19.5668 2.00000 31 -19.5392 2.00000 32 -19.5232 2.00000 33 -19.5227 2.00000 34 -19.5113 2.00000 35 -19.4793 2.00000 36 -19.4746 2.00000 37 -19.2501 2.00000 38 -19.2208 2.00000 39 -19.1920 2.00000 40 -19.1851 2.00000 41 -19.1734 2.00000 42 -19.1679 2.00000 43 -19.1621 2.00000 44 -19.1592 2.00000 45 -19.1355 2.00000 46 -19.1318 2.00000 47 -19.0734 2.00000 48 -19.0607 2.00000 49 -19.0559 2.00000 50 -19.0283 2.00000 51 -18.9791 2.00000 52 -18.9436 2.00000 53 -18.9408 2.00000 54 -18.9305 2.00000 55 -18.8953 2.00000 56 -18.8806 2.00000 57 -18.8764 2.00000 58 -18.8719 2.00000 59 -18.8384 2.00000 60 -18.8178 2.00000 61 -18.7824 2.00000 62 -18.7581 2.00000 63 -13.3997 2.00000 64 -13.3986 2.00000 65 -12.8264 2.00000 66 -12.8216 2.00000 67 -12.7721 2.00000 68 -12.7692 2.00000 69 -12.6778 2.00000 70 -12.6730 2.00000 71 -11.4651 2.00000 72 -11.4649 2.00000 73 -11.4501 2.00000 74 -11.4464 2.00000 75 -11.4209 2.00000 76 -11.4207 2.00000 77 -11.2107 2.00000 78 -11.2089 2.00000 79 -11.1842 2.00000 80 -11.1808 2.00000 81 -11.1701 2.00000 82 -11.1693 2.00000 83 -11.1224 2.00000 84 -11.1099 2.00000 85 -11.0927 2.00000 86 -11.0868 2.00000 87 -11.0587 2.00000 88 -11.0543 2.00000 89 -11.0382 2.00000 90 -11.0326 2.00000 91 -11.0319 2.00000 92 -11.0316 2.00000 93 -11.0197 2.00000 94 -11.0169 2.00000 95 -9.3899 2.00000 96 -9.1950 2.00000 97 -9.1849 2.00000 98 -9.1112 2.00000 99 -9.0132 2.00000 100 -8.9312 2.00000 101 -8.9196 2.00000 102 -8.7450 2.00000 103 -7.9264 2.00000 104 -7.8628 2.00000 105 -7.8586 2.00000 106 -7.7101 2.00000 107 -7.6824 2.00000 108 -7.6317 2.00000 109 -7.6256 2.00000 110 -7.6101 2.00000 111 -7.5829 2.00000 112 -7.5028 2.00000 113 -7.4931 2.00000 114 -7.4484 2.00000 115 -7.4256 2.00000 116 -7.4002 2.00000 117 -7.3624 2.00000 118 -7.3178 2.00000 119 -7.3048 2.00000 120 -7.2952 2.00000 121 -7.2751 2.00000 122 -7.2071 2.00000 123 -7.1498 2.00000 124 -7.1058 2.00000 125 -7.0346 2.00000 126 -6.9111 2.00000 127 -6.8704 2.00000 128 -6.8628 2.00000 129 -6.7515 2.00000 130 -6.7452 2.00000 131 -6.6932 2.00000 132 -6.6169 2.00000 133 -6.6000 2.00000 134 -6.5924 2.00000 135 -6.5071 2.00000 136 -6.4712 2.00000 137 -6.3105 2.00000 138 -6.3051 2.00000 139 -6.2917 2.00000 140 -6.2867 2.00000 141 -6.2583 2.00000 142 -6.1655 2.00000 143 -6.1402 2.00000 144 -6.1160 2.00000 145 -5.9627 2.00000 146 -5.9238 2.00000 147 -5.7340 2.00000 148 -5.7300 2.00000 149 -5.3168 2.00000 150 -5.2143 2.00000 151 -5.2075 2.00000 152 -5.1647 2.00000 153 -4.9309 2.00000 154 -4.9074 2.00000 155 -4.8303 2.00000 156 -4.7786 2.00000 157 -4.7650 2.00000 158 -4.6398 2.00000 159 -4.5615 2.00000 160 -4.5110 2.00000 161 -4.5069 2.00000 162 -4.5033 2.00000 163 -4.4396 2.00000 164 -4.3889 2.00000 165 -4.2886 2.00000 166 -4.2739 2.00000 167 -4.2219 2.00000 168 -4.2075 2.00000 169 -3.7952 2.00000 170 -3.7698 2.00000 171 -3.7491 2.00000 172 -3.5928 2.00000 173 -3.5808 2.00000 174 -3.5297 2.00000 175 -3.4468 2.00000 176 -3.3860 2.00000 177 -3.3665 2.00000 178 -3.3662 2.00000 179 -3.3402 2.00000 180 -3.3211 2.00000 181 -3.3002 2.00000 182 -3.2572 2.00000 183 -3.2279 2.00000 184 -3.1906 2.00000 185 -3.1585 2.00000 186 -3.1584 2.00000 187 -3.1489 2.00000 188 -3.1262 2.00000 189 -3.0856 2.00000 190 -3.0720 2.00000 191 -3.0596 2.00000 192 -3.0395 2.00000 193 -3.0014 2.00000 194 -2.9567 2.00000 195 -2.9352 2.00000 196 -2.9333 2.00000 197 -2.8827 2.00000 198 -2.8075 2.00000 199 -2.8034 2.00000 200 -2.7652 2.00000 201 -2.7039 2.00000 202 -2.6876 2.00000 203 -2.6284 2.00000 204 -2.6227 2.00000 205 -2.6004 2.00000 206 -2.5558 2.00000 207 -2.5445 2.00000 208 -2.5359 2.00000 209 -2.4408 2.00000 210 -2.3586 2.00000 211 -2.2722 2.00000 212 -2.2344 2.00000 213 -2.2251 2.00000 214 -2.1867 2.00000 215 -2.1857 2.00000 216 -2.1623 2.00000 217 -2.1536 2.00000 218 -2.0480 2.00000 219 -2.0134 2.00000 220 -1.9668 2.00000 221 -1.9379 2.00000 222 -1.9060 2.00000 223 -1.8643 2.00000 224 -1.7763 2.00000 225 -1.7725 2.00000 226 -1.7550 2.00000 227 -1.7489 2.00000 228 -1.7361 2.00000 229 -1.5492 2.00000 230 -1.5479 2.00000 231 -1.5261 2.00000 232 -1.5023 2.00000 233 -1.4604 2.00000 234 -1.4505 2.00000 235 -1.3922 2.00000 236 -1.3743 2.00000 237 -1.2906 2.00000 238 -1.2859 2.00000 239 -1.2510 2.00000 240 -1.2230 2.00000 241 -1.1791 2.00000 242 -1.1759 2.00000 243 -1.1427 2.00000 244 -1.1352 2.00000 245 -1.1136 2.00000 246 -1.1132 2.00000 247 -1.0370 2.00000 248 -1.0345 2.00000 249 -1.0197 2.00000 250 -1.0034 2.00000 251 -0.9942 2.00000 252 -0.9509 2.00000 253 -0.9467 2.00000 254 -0.9183 2.00000 255 -0.9150 2.00000 256 -0.9091 2.00000 257 -0.8991 2.00000 258 -0.8953 2.00000 259 -0.8832 2.00000 260 -0.8566 2.00000 261 -0.8556 2.00000 262 -0.8304 2.00000 263 -0.8228 2.00000 264 -0.7995 2.00000 265 -0.7962 2.00000 266 -0.7897 2.00000 267 -0.7627 2.00000 268 -0.7354 2.00000 269 -0.7209 2.00000 270 -0.7072 2.00000 271 -0.6785 2.00000 272 -0.6422 2.00000 273 -0.6396 2.00000 274 -0.6390 2.00000 275 -0.6218 2.00000 276 -0.5950 2.00000 277 -0.5481 2.00000 278 -0.4919 2.00000 279 -0.3252 2.00000 280 -0.3189 2.00000 281 5.5377 0.00000 282 5.6957 0.00000 283 5.9606 0.00000 284 6.0241 0.00000 285 6.0772 0.00000 286 6.2106 0.00000 287 6.4361 0.00000 288 6.6998 0.00000 289 6.9917 0.00000 290 7.0199 0.00000 291 7.1935 0.00000 292 7.2011 0.00000 293 7.2306 0.00000 294 7.3439 0.00000 295 7.3451 0.00000 296 7.3755 0.00000 297 7.3963 0.00000 298 7.4097 0.00000 299 7.4557 0.00000 300 7.5915 0.00000 301 7.5984 0.00000 302 7.6720 0.00000 303 7.7709 0.00000 304 7.7840 0.00000 305 7.7968 0.00000 306 7.8466 0.00000 307 7.8578 0.00000 308 7.8927 0.00000 309 7.9479 0.00000 310 7.9999 0.00000 311 8.0066 0.00000 312 8.0888 0.00000 313 8.1074 0.00000 314 8.1360 0.00000 315 8.1498 0.00000 316 8.1571 0.00000 317 8.1878 0.00000 318 8.2503 0.00000 319 8.2705 0.00000 320 8.2772 0.00000 321 8.3251 0.00000 322 8.3617 0.00000 323 8.3869 0.00000 324 8.4107 0.00000 325 8.4304 0.00000 326 8.4564 0.00000 327 8.4775 0.00000 328 8.5468 0.00000 329 8.5722 0.00000 330 8.5797 0.00000 331 8.6160 0.00000 332 8.6309 0.00000 333 8.7092 0.00000 334 8.7558 0.00000 335 8.7844 0.00000 336 8.7941 0.00000 337 8.8281 0.00000 338 8.8562 0.00000 339 8.8816 0.00000 340 8.8976 0.00000 341 8.9339 0.00000 342 8.9383 0.00000 343 8.9637 0.00000 344 9.0818 0.00000 345 9.0836 0.00000 346 9.1508 0.00000 347 9.1780 0.00000 348 9.2404 0.00000 349 9.2620 0.00000 350 9.2973 0.00000 351 9.2973 0.00000 352 9.2990 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.161 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.161 -2.167 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.714 0.000 -0.000 -16.469 0.000 -0.000 -0.001 -0.001 0.000 -16.717 0.002 0.000 -16.472 0.002 -0.001 -0.002 -0.000 0.002 -16.717 -0.000 0.002 -16.471 0.000 0.000 -16.469 0.000 -0.000 -16.220 0.000 -0.000 -0.001 -0.001 0.000 -16.472 0.002 0.000 -16.223 0.002 -0.001 -0.002 -0.000 0.002 -16.471 -0.000 0.002 -16.222 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.017 -0.029 0.000 0.017 0.030 0.000 0.000 0.001 -0.001 0.001 -0.006 0.227 0.000 0.089 0.028 0.000 -0.078 -0.012 0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 3.457 0.000 0.000 -1.424 0.000 0.000 0.037 0.010 0.000 0.000 0.000 -0.017 0.089 0.000 3.275 0.021 0.000 -1.281 -0.007 0.000 0.000 0.034 -0.013 -0.006 -0.029 0.028 0.000 0.021 3.290 0.000 -0.007 -1.287 0.000 0.000 -0.021 -0.009 -0.007 0.000 0.000 -1.424 0.000 0.000 1.403 0.000 0.000 -0.029 -0.009 0.000 0.000 0.000 0.017 -0.078 0.000 -1.281 -0.007 0.000 1.296 -0.006 0.000 0.000 -0.028 0.014 0.006 0.030 -0.012 0.000 -0.007 -1.287 0.000 -0.006 1.295 0.000 0.000 0.016 0.009 0.009 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.001 0.000 0.034 -0.021 0.000 -0.028 0.016 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.000 0.000 -0.013 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 0.000 0.001 -0.001 0.000 -0.006 -0.007 0.000 0.006 0.009 0.000 0.000 -0.002 0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3003412 Edisp (eV): -12.77051 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.38798 1163.38798 1163.38798 Ewald -5515.43768 -8362.76772 -7252.34028 0.00000 0.00000 375.04631 Hartree 5757.48616 3856.49530 4351.51810 0.00001 0.00003 248.35589 E(xc) -2509.71067 -2514.11247 -2510.63214 0.00014 0.00003 1.23482 Local -8539.74831 -3996.61041 -5389.39384 0.00174 -0.00004 -600.93672 n-local -688.27802 -697.22396 -687.99399 -0.01471 -0.00051 -1.98443 augment 157.47561 170.43703 155.72058 -0.00085 -0.00013 -0.50293 Kinetic 10188.11282 10394.86340 10183.35165 0.06397 0.00155 -21.82478 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.93972 -15.04994 -13.72115 -0.00000 0.00000 0.38420 ------------------------------------------------------------------------------------- Total -0.65182 -0.58078 -0.10308 0.00000 0.00000 -0.22763 in kB -0.70362 -0.62694 -0.11127 0.00000 0.00000 -0.24572 external pressure = -0.48 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.23 direct lattice vectors reciprocal lattice vectors 19.772592065 0.000000000 -0.079323149 0.050593419 -0.062708942 0.004576716 9.886296032 7.973344584 -0.039661574 0.000000000 0.125417883 0.000000000 -0.851949843 0.000000000 9.417899929 0.000426128 0.000000000 0.106219332 length of vectors 19.772751177 12.700970283 9.456355409 0.080703480 0.125417883 0.106220187 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.159E-04 0.467E+02 0.129E+03 0.166E-10 -.472E+02 0.683E+00 -.271E-19 0.488E+00 -.206E-02 -.410E-06 -.342E-03 0.130E+03 -.159E-04 -.467E+02 -.129E+03 -.103E-10 0.472E+02 -.683E+00 0.271E-19 -.488E+00 0.206E-02 0.410E-06 0.342E-03 -.133E+03 -.120E-05 0.599E+02 0.133E+03 0.370E-10 -.599E+02 0.441E+00 0.169E-20 -.493E-01 0.447E-02 0.492E-06 0.219E-02 0.133E+03 0.120E-05 -.599E+02 -.133E+03 -.169E-10 0.599E+02 -.441E+00 -.169E-20 0.493E-01 -.447E-02 -.492E-06 -.219E-02 -.388E+02 -.763E+02 -.654E+02 0.383E+02 0.757E+02 0.660E+02 0.421E+00 0.589E+00 -.427E+00 -.310E-02 0.323E-02 -.364E-02 0.388E+02 -.763E+02 0.654E+02 -.383E+02 0.757E+02 -.660E+02 -.421E+00 0.589E+00 0.427E+00 0.310E-02 0.323E-02 0.364E-02 0.388E+02 0.763E+02 0.654E+02 -.383E+02 -.757E+02 -.660E+02 -.421E+00 -.589E+00 0.427E+00 0.310E-02 -.323E-02 0.364E-02 -.388E+02 0.763E+02 -.654E+02 0.383E+02 -.757E+02 0.660E+02 0.421E+00 -.589E+00 -.427E+00 -.310E-02 -.323E-02 -.364E-02 -.665E-12 -.379E-13 -.222E-11 0.741E-12 0.535E-12 -.160E-11 -.631E-29 0.000E+00 -.505E-28 -.231E-12 -.102E-12 -.219E-12 0.300E-13 0.691E-13 0.228E-13 0.781E-12 0.339E-13 0.784E-13 0.000E+00 0.000E+00 -.101E-27 0.152E-12 -.766E-13 -.117E-12 -.811E-13 -.139E-13 -.172E-13 0.119E-11 -.389E-11 -.656E-11 -.316E-28 0.000E+00 0.000E+00 0.460E-12 0.690E-12 -.458E-12 -.572E-12 -.358E-12 0.189E-11 -.941E-12 -.448E-12 -.183E-11 -.252E-28 0.000E+00 0.202E-27 0.215E-12 -.223E-12 -.157E-12 -.107E+01 0.112E+01 0.142E+01 0.102E+01 -.104E+01 -.169E+01 0.477E-01 -.617E-01 0.280E+00 -.764E-03 0.642E-03 0.112E-02 0.107E+01 0.112E+01 -.142E+01 -.102E+01 -.104E+01 0.169E+01 -.477E-01 -.617E-01 -.280E+00 0.764E-03 0.642E-03 -.112E-02 0.107E+01 -.112E+01 -.142E+01 -.102E+01 0.104E+01 0.169E+01 -.477E-01 0.617E-01 -.280E+00 0.764E-03 -.642E-03 -.112E-02 -.107E+01 -.112E+01 0.142E+01 0.102E+01 0.104E+01 -.169E+01 0.477E-01 0.617E-01 0.280E+00 -.764E-03 -.642E-03 0.112E-02 -.534E+02 0.172E+01 -.321E+01 0.524E+02 -.338E+01 0.379E+01 0.104E+01 0.168E+01 -.600E+00 -.742E-03 0.211E-03 0.312E-02 0.534E+02 0.172E+01 0.321E+01 -.524E+02 -.338E+01 -.379E+01 -.104E+01 0.168E+01 0.600E+00 0.743E-03 0.211E-03 -.312E-02 0.534E+02 -.172E+01 0.321E+01 -.524E+02 0.338E+01 -.379E+01 -.104E+01 -.168E+01 0.600E+00 0.742E-03 -.211E-03 -.312E-02 -.534E+02 -.172E+01 -.321E+01 0.524E+02 0.338E+01 0.379E+01 0.104E+01 -.168E+01 -.600E+00 -.743E-03 -.211E-03 0.312E-02 0.521E+02 0.438E+01 0.103E+02 -.546E+02 -.292E+01 -.104E+02 0.253E+01 -.147E+01 0.112E+00 0.317E-03 0.152E-02 0.172E-02 -.521E+02 0.438E+01 -.103E+02 0.546E+02 -.292E+01 0.104E+02 -.253E+01 -.147E+01 -.112E+00 -.316E-03 0.152E-02 -.172E-02 -.521E+02 -.438E+01 -.103E+02 0.546E+02 0.292E+01 0.104E+02 -.253E+01 0.147E+01 -.112E+00 -.317E-03 -.152E-02 -.172E-02 0.521E+02 -.438E+01 0.103E+02 -.546E+02 0.292E+01 -.104E+02 0.253E+01 0.147E+01 0.112E+00 0.316E-03 -.152E-02 0.172E-02 0.116E+02 -.636E-05 -.493E+02 -.120E+02 0.553E-11 0.496E+02 0.327E+00 0.000E+00 -.263E+00 0.273E-03 0.283E-06 0.408E-02 -.116E+02 0.636E-05 0.493E+02 0.120E+02 0.380E-11 -.496E+02 -.327E+00 0.000E+00 0.263E+00 -.273E-03 -.283E-06 -.408E-02 0.331E+02 -.954E-05 0.680E+02 -.337E+02 0.430E-11 -.685E+02 0.605E+00 -.542E-19 0.570E+00 0.400E-02 0.259E-06 0.476E-02 -.331E+02 0.954E-05 -.680E+02 0.337E+02 -.494E-11 0.685E+02 -.605E+00 0.542E-19 -.570E+00 -.400E-02 -.259E-06 -.476E-02 0.149E+02 -.769E+02 0.298E+02 -.152E+02 0.770E+02 -.301E+02 0.334E+00 -.652E-01 0.301E+00 -.115E-02 -.155E-04 -.658E-03 -.149E+02 -.769E+02 -.298E+02 0.152E+02 0.770E+02 0.301E+02 -.334E+00 -.652E-01 -.301E+00 0.115E-02 -.149E-04 0.658E-03 -.149E+02 0.769E+02 -.298E+02 0.152E+02 -.770E+02 0.301E+02 -.334E+00 0.652E-01 -.301E+00 0.115E-02 0.155E-04 0.658E-03 0.149E+02 0.769E+02 0.298E+02 -.152E+02 -.770E+02 -.301E+02 0.334E+00 0.652E-01 0.301E+00 -.115E-02 0.149E-04 -.658E-03 0.225E+02 -.217E+03 0.969E+02 -.329E+02 0.252E+03 -.116E+03 0.105E+02 -.357E+02 0.193E+02 -.132E-02 -.357E-03 -.262E-02 -.225E+02 -.217E+03 -.969E+02 0.329E+02 0.252E+03 0.116E+03 -.105E+02 -.357E+02 -.193E+02 0.132E-02 -.357E-03 0.262E-02 -.225E+02 0.217E+03 -.969E+02 0.329E+02 -.252E+03 0.116E+03 -.105E+02 0.357E+02 -.193E+02 0.132E-02 0.357E-03 0.262E-02 0.225E+02 0.217E+03 0.969E+02 -.329E+02 -.252E+03 -.116E+03 0.105E+02 0.357E+02 0.193E+02 -.132E-02 0.357E-03 -.262E-02 0.930E+01 0.228E+03 0.109E+03 -.176E+02 -.265E+03 -.131E+03 0.834E+01 0.366E+02 0.216E+02 -.332E-02 -.135E-02 0.599E-02 -.930E+01 0.228E+03 -.109E+03 0.176E+02 -.265E+03 0.131E+03 -.834E+01 0.366E+02 -.216E+02 0.332E-02 -.135E-02 -.599E-02 -.930E+01 -.228E+03 -.109E+03 0.176E+02 0.265E+03 0.131E+03 -.834E+01 -.366E+02 -.216E+02 0.332E-02 0.135E-02 -.599E-02 0.930E+01 -.228E+03 0.109E+03 -.176E+02 0.265E+03 -.131E+03 0.834E+01 -.366E+02 0.216E+02 -.332E-02 0.135E-02 0.599E-02 0.366E+02 0.539E+01 -.231E+03 -.510E+02 -.589E+01 0.272E+03 0.145E+02 0.463E+00 -.412E+02 -.137E-03 0.191E-02 -.202E-02 -.366E+02 0.539E+01 0.231E+03 0.510E+02 -.589E+01 -.272E+03 -.145E+02 0.463E+00 0.412E+02 0.137E-03 0.191E-02 0.202E-02 -.366E+02 -.539E+01 0.231E+03 0.510E+02 0.589E+01 -.272E+03 -.145E+02 -.463E+00 0.412E+02 0.137E-03 -.191E-02 0.202E-02 0.366E+02 -.539E+01 -.231E+03 -.510E+02 0.589E+01 0.272E+03 0.145E+02 -.463E+00 -.412E+02 -.137E-03 -.191E-02 -.202E-02 -.117E+02 -.198E+03 0.108E+03 0.320E+01 0.232E+03 -.126E+03 0.860E+01 -.339E+02 0.182E+02 -.177E-02 0.188E-02 0.261E-02 0.117E+02 -.198E+03 -.108E+03 -.320E+01 0.232E+03 0.126E+03 -.860E+01 -.339E+02 -.182E+02 0.177E-02 0.188E-02 -.261E-02 0.117E+02 0.198E+03 -.108E+03 -.320E+01 -.232E+03 0.126E+03 -.860E+01 0.339E+02 -.182E+02 0.177E-02 -.188E-02 -.261E-02 -.117E+02 0.198E+03 0.108E+03 0.320E+01 -.232E+03 -.126E+03 0.860E+01 0.339E+02 0.182E+02 -.177E-02 -.188E-02 0.261E-02 0.132E+02 0.196E+03 0.106E+03 -.240E+02 -.228E+03 -.123E+03 0.109E+02 0.319E+02 0.170E+02 0.344E-02 -.188E-02 0.272E-02 -.132E+02 0.196E+03 -.106E+03 0.240E+02 -.228E+03 0.123E+03 -.109E+02 0.319E+02 -.170E+02 -.344E-02 -.188E-02 -.272E-02 -.132E+02 -.196E+03 -.106E+03 0.240E+02 0.228E+03 0.123E+03 -.109E+02 -.319E+02 -.170E+02 -.344E-02 0.188E-02 -.272E-02 0.132E+02 -.196E+03 0.106E+03 -.240E+02 0.228E+03 -.123E+03 0.109E+02 -.319E+02 0.170E+02 0.344E-02 0.188E-02 0.272E-02 0.252E+02 0.117E+01 -.222E+03 -.376E+02 -.610E+00 0.261E+03 0.124E+02 -.556E+00 -.394E+02 0.158E-02 0.527E-03 0.531E-02 -.252E+02 0.117E+01 0.222E+03 0.376E+02 -.610E+00 -.261E+03 -.124E+02 -.556E+00 0.394E+02 -.158E-02 0.527E-03 -.531E-02 -.252E+02 -.117E+01 0.222E+03 0.376E+02 0.610E+00 -.261E+03 -.124E+02 0.556E+00 0.394E+02 -.158E-02 -.527E-03 -.531E-02 0.252E+02 -.117E+01 -.222E+03 -.376E+02 0.610E+00 0.261E+03 0.124E+02 0.556E+00 -.394E+02 0.158E-02 -.527E-03 0.531E-02 -.246E+03 -.476E+02 -.128E+02 0.287E+03 0.540E+02 0.169E+02 -.403E+02 -.631E+01 -.408E+01 0.474E-03 0.133E-02 -.681E-02 0.246E+03 -.476E+02 0.128E+02 -.287E+03 0.540E+02 -.169E+02 0.403E+02 -.631E+01 0.408E+01 -.474E-03 0.133E-02 0.681E-02 0.246E+03 0.476E+02 0.128E+02 -.287E+03 -.540E+02 -.169E+02 0.403E+02 0.631E+01 0.408E+01 -.474E-03 -.133E-02 0.681E-02 -.246E+03 0.476E+02 -.128E+02 0.287E+03 -.540E+02 0.169E+02 -.403E+02 0.631E+01 -.408E+01 0.474E-03 -.133E-02 -.681E-02 -.275E+03 0.200E+02 0.140E+00 0.323E+03 -.216E+02 0.295E+00 -.473E+02 0.163E+01 -.468E+00 0.284E-02 -.594E-03 0.472E-02 0.275E+03 0.200E+02 -.140E+00 -.323E+03 -.216E+02 -.295E+00 0.473E+02 0.163E+01 0.468E+00 -.284E-02 -.594E-03 -.472E-02 0.275E+03 -.200E+02 -.140E+00 -.323E+03 0.216E+02 -.295E+00 0.473E+02 -.163E+01 0.468E+00 -.284E-02 0.594E-03 -.472E-02 -.275E+03 -.200E+02 0.140E+00 0.323E+03 0.216E+02 0.295E+00 -.473E+02 -.163E+01 -.468E+00 0.284E-02 0.594E-03 0.472E-02 -.771E+01 0.400E-05 -.116E+03 -.742E+01 0.517E-11 0.836E+02 0.150E+02 0.271E-19 0.320E+02 -.123E-01 0.192E-06 0.111E-01 0.771E+01 -.400E-05 0.116E+03 0.742E+01 -.655E-11 -.836E+02 -.150E+02 -.271E-19 -.320E+02 0.123E-01 -.192E-06 -.111E-01 -.241E+00 0.684E-05 -.101E+03 -.414E+01 -.406E-11 0.684E+02 0.438E+01 0.000E+00 0.331E+02 0.360E-02 -.301E-06 -.454E-02 0.241E+00 -.684E-05 0.101E+03 0.414E+01 0.806E-11 -.684E+02 -.438E+01 0.000E+00 -.331E+02 -.360E-02 0.301E-06 0.454E-02 0.221E+02 0.519E+02 -.166E+01 -.273E+02 -.192E+02 -.708E+01 0.526E+01 -.326E+02 0.880E+01 -.148E-02 0.477E-02 0.440E-02 -.221E+02 0.519E+02 0.166E+01 0.273E+02 -.192E+02 0.708E+01 -.526E+01 -.326E+02 -.880E+01 0.148E-02 0.477E-02 -.440E-02 -.221E+02 -.519E+02 0.166E+01 0.273E+02 0.192E+02 0.708E+01 -.526E+01 0.326E+02 -.880E+01 0.148E-02 -.477E-02 -.440E-02 0.221E+02 -.519E+02 -.166E+01 -.273E+02 0.192E+02 -.708E+01 0.526E+01 0.326E+02 0.880E+01 -.148E-02 -.477E-02 0.440E-02 0.198E+02 -.109E+03 0.133E+03 -.569E+02 0.103E+03 -.148E+03 0.371E+02 0.609E+01 0.152E+02 -.731E-02 -.198E-02 0.469E-02 -.198E+02 -.109E+03 -.133E+03 0.569E+02 0.103E+03 0.148E+03 -.371E+02 0.609E+01 -.152E+02 0.731E-02 -.198E-02 -.470E-02 -.198E+02 0.109E+03 -.133E+03 0.569E+02 -.103E+03 0.148E+03 -.371E+02 -.609E+01 -.152E+02 0.731E-02 0.198E-02 -.469E-02 0.198E+02 0.109E+03 0.133E+03 -.569E+02 -.103E+03 -.148E+03 0.371E+02 -.609E+01 0.152E+02 -.731E-02 0.198E-02 0.470E-02 0.240E+02 0.106E+03 0.991E+02 -.603E+02 -.930E+02 -.100E+03 0.363E+02 -.130E+02 0.960E+00 0.571E-02 0.565E-02 -.114E-01 -.240E+02 0.106E+03 -.991E+02 0.603E+02 -.930E+02 0.100E+03 -.363E+02 -.130E+02 -.960E+00 -.571E-02 0.565E-02 0.114E-01 -.240E+02 -.106E+03 -.991E+02 0.603E+02 0.930E+02 0.100E+03 -.363E+02 0.130E+02 -.960E+00 -.571E-02 -.565E-02 0.114E-01 0.240E+02 -.106E+03 0.991E+02 -.603E+02 0.930E+02 -.100E+03 0.363E+02 0.130E+02 0.960E+00 0.571E-02 -.565E-02 -.114E-01 -.212E+02 0.331E+02 -.261E+02 0.434E+02 -.117E+02 0.384E+02 -.223E+02 -.215E+02 -.124E+02 0.297E-02 -.275E-02 0.503E-02 0.212E+02 0.331E+02 0.261E+02 -.434E+02 -.117E+02 -.384E+02 0.223E+02 -.215E+02 0.124E+02 -.296E-02 -.275E-02 -.503E-02 0.212E+02 -.331E+02 0.261E+02 -.434E+02 0.117E+02 -.384E+02 0.223E+02 0.215E+02 0.124E+02 -.297E-02 0.275E-02 -.503E-02 -.212E+02 -.331E+02 -.261E+02 0.434E+02 0.117E+02 0.384E+02 -.223E+02 0.215E+02 -.124E+02 0.296E-02 0.275E-02 0.503E-02 0.304E+02 0.717E-05 -.522E+02 -.584E+02 0.123E-11 0.293E+02 0.280E+02 0.000E+00 0.228E+02 0.441E-02 -.421E-06 -.967E-02 -.304E+02 -.717E-05 0.522E+02 0.584E+02 0.145E-10 -.293E+02 -.280E+02 0.000E+00 -.228E+02 -.441E-02 0.421E-06 0.967E-02 -.736E+02 0.493E-05 -.335E+02 0.816E+02 0.620E-12 0.348E+02 -.795E+01 0.000E+00 -.122E+01 0.412E-03 0.367E-08 0.103E-02 0.736E+02 -.493E-05 0.335E+02 -.816E+02 -.830E-12 -.348E+02 0.795E+01 0.000E+00 0.122E+01 -.412E-03 -.367E-08 -.103E-02 0.298E+02 -.544E-06 -.927E+02 -.336E+02 0.503E-12 0.100E+03 0.380E+01 -.339E-20 -.758E+01 -.254E-03 0.538E-07 0.329E-03 -.298E+02 0.544E-06 0.927E+02 0.336E+02 -.877E-12 -.100E+03 -.380E+01 0.339E-20 0.758E+01 0.254E-03 -.538E-07 -.329E-03 -.536E+02 -.244E-05 -.367E+02 0.604E+02 -.674E-12 0.396E+02 -.675E+01 0.000E+00 -.283E+01 0.308E-03 -.474E-07 -.505E-03 0.536E+02 0.244E-05 0.367E+02 -.604E+02 0.182E-11 -.396E+02 0.675E+01 0.000E+00 0.283E+01 -.308E-03 0.474E-07 0.505E-03 0.476E+02 0.139E-05 -.880E+02 -.527E+02 -.151E-11 0.947E+02 0.512E+01 -.847E-21 -.668E+01 0.385E-03 -.463E-07 -.417E-03 -.476E+02 -.139E-05 0.880E+02 0.527E+02 0.214E-11 -.947E+02 -.512E+01 0.847E-21 0.668E+01 -.385E-03 0.463E-07 0.417E-03 -.351E+02 0.291E+02 -.481E+02 0.395E+02 -.312E+02 0.533E+02 -.434E+01 0.209E+01 -.514E+01 -.146E-03 0.253E-03 -.289E-03 0.351E+02 0.291E+02 0.481E+02 -.395E+02 -.312E+02 -.533E+02 0.434E+01 0.209E+01 0.514E+01 0.146E-03 0.253E-03 0.289E-03 0.351E+02 -.291E+02 0.481E+02 -.395E+02 0.312E+02 -.533E+02 0.434E+01 -.209E+01 0.514E+01 0.146E-03 -.253E-03 0.289E-03 -.351E+02 -.291E+02 -.481E+02 0.395E+02 0.312E+02 0.533E+02 -.434E+01 -.209E+01 -.514E+01 -.146E-03 -.253E-03 -.289E-03 0.399E+02 0.646E+02 0.221E+02 -.440E+02 -.707E+02 -.243E+02 0.414E+01 0.603E+01 0.217E+01 -.280E-03 -.189E-03 -.136E-03 -.399E+02 0.646E+02 -.221E+02 0.440E+02 -.707E+02 0.243E+02 -.414E+01 0.603E+01 -.217E+01 0.280E-03 -.189E-03 0.136E-03 -.399E+02 -.646E+02 -.221E+02 0.440E+02 0.707E+02 0.243E+02 -.414E+01 -.603E+01 -.217E+01 0.280E-03 0.189E-03 0.136E-03 0.399E+02 -.646E+02 0.221E+02 -.440E+02 0.707E+02 -.243E+02 0.414E+01 -.603E+01 0.217E+01 -.280E-03 0.189E-03 -.136E-03 -.615E+02 -.164E+02 0.483E+02 0.683E+02 0.157E+02 -.524E+02 -.678E+01 0.759E+00 0.412E+01 0.313E-03 0.102E-03 -.134E-03 0.615E+02 -.164E+02 -.483E+02 -.683E+02 0.157E+02 0.524E+02 0.678E+01 0.759E+00 -.412E+01 -.313E-03 0.102E-03 0.134E-03 0.615E+02 0.164E+02 -.483E+02 -.683E+02 -.157E+02 0.524E+02 0.678E+01 -.759E+00 -.412E+01 -.313E-03 -.102E-03 0.134E-03 -.615E+02 0.164E+02 0.483E+02 0.683E+02 -.157E+02 -.524E+02 -.678E+01 -.759E+00 0.412E+01 0.313E-03 -.102E-03 -.134E-03 -.257E+02 -.477E+02 -.245E+02 0.276E+02 0.513E+02 0.312E+02 -.194E+01 -.374E+01 -.668E+01 -.485E-03 0.168E-03 0.770E-03 0.257E+02 -.477E+02 0.245E+02 -.276E+02 0.513E+02 -.312E+02 0.194E+01 -.374E+01 0.668E+01 0.485E-03 0.168E-03 -.770E-03 0.257E+02 0.477E+02 0.245E+02 -.276E+02 -.513E+02 -.312E+02 0.194E+01 0.374E+01 0.668E+01 0.485E-03 -.168E-03 -.770E-03 -.257E+02 0.477E+02 -.245E+02 0.276E+02 -.513E+02 0.312E+02 -.194E+01 0.374E+01 -.668E+01 -.485E-03 -.168E-03 0.770E-03 -.488E+02 0.265E+02 0.655E+02 0.540E+02 -.268E+02 -.721E+02 -.521E+01 0.231E+00 0.655E+01 -.239E-03 0.219E-03 -.136E-03 0.488E+02 0.265E+02 -.655E+02 -.540E+02 -.268E+02 0.721E+02 0.521E+01 0.231E+00 -.655E+01 0.239E-03 0.219E-03 0.136E-03 0.488E+02 -.265E+02 -.655E+02 -.540E+02 0.268E+02 0.721E+02 0.521E+01 -.231E+00 -.655E+01 0.239E-03 -.219E-03 0.136E-03 -.488E+02 -.265E+02 0.655E+02 0.540E+02 0.268E+02 -.721E+02 -.521E+01 -.231E+00 0.655E+01 -.239E-03 -.219E-03 -.136E-03 -.329E+02 0.531E+02 -.236E+02 0.359E+02 -.574E+02 0.296E+02 -.301E+01 0.429E+01 -.608E+01 0.373E-03 -.102E-03 -.896E-03 0.329E+02 0.531E+02 0.236E+02 -.359E+02 -.574E+02 -.296E+02 0.301E+01 0.429E+01 0.608E+01 -.373E-03 -.102E-03 0.896E-03 0.329E+02 -.531E+02 0.236E+02 -.359E+02 0.574E+02 -.296E+02 0.301E+01 -.429E+01 0.608E+01 -.373E-03 0.102E-03 0.896E-03 -.329E+02 -.531E+02 -.236E+02 0.359E+02 0.574E+02 0.296E+02 -.301E+01 -.429E+01 -.608E+01 0.373E-03 0.102E-03 -.896E-03 -.345E+00 0.808E+02 -.321E+01 0.792E+00 -.885E+02 0.264E+01 -.466E+00 0.770E+01 0.547E+00 0.348E-03 -.298E-04 0.511E-03 0.345E+00 0.808E+02 0.321E+01 -.792E+00 -.885E+02 -.264E+01 0.466E+00 0.770E+01 -.547E+00 -.348E-03 -.299E-04 -.511E-03 0.345E+00 -.808E+02 0.321E+01 -.792E+00 0.885E+02 -.264E+01 0.466E+00 -.770E+01 -.547E+00 -.348E-03 0.298E-04 -.511E-03 -.345E+00 -.808E+02 -.321E+01 0.792E+00 0.885E+02 0.264E+01 -.466E+00 -.770E+01 0.547E+00 0.348E-03 0.299E-04 0.511E-03 0.445E+02 -.133E+02 0.218E+02 -.513E+02 0.152E+02 -.255E+02 0.670E+01 -.198E+01 0.375E+01 0.309E-03 -.804E-05 0.669E-03 -.445E+02 -.133E+02 -.218E+02 0.513E+02 0.152E+02 0.255E+02 -.670E+01 -.198E+01 -.375E+01 -.309E-03 -.805E-05 -.669E-03 -.445E+02 0.133E+02 -.218E+02 0.513E+02 -.152E+02 0.255E+02 -.670E+01 0.198E+01 -.375E+01 -.309E-03 0.804E-05 -.669E-03 0.445E+02 0.133E+02 0.218E+02 -.513E+02 -.152E+02 -.255E+02 0.670E+01 0.198E+01 0.375E+01 0.309E-03 0.805E-05 0.669E-03 -.600E+02 0.146E-05 0.147E+02 0.671E+02 0.106E-11 -.171E+02 -.708E+01 0.169E-20 0.239E+01 -.789E-03 -.798E-07 -.467E-03 0.600E+02 -.146E-05 -.147E+02 -.671E+02 0.216E-11 0.171E+02 0.708E+01 -.169E-20 -.239E+01 0.789E-03 0.798E-07 0.467E-03 0.127E+02 0.655E-06 -.796E+02 -.131E+02 0.198E-12 0.878E+02 0.436E+00 -.424E-21 -.813E+01 0.125E-03 -.550E-07 -.464E-03 -.127E+02 -.655E-06 0.796E+02 0.131E+02 0.190E-11 -.878E+02 -.436E+00 0.424E-21 0.813E+01 -.125E-03 0.550E-07 0.464E-03 ----------------------------------------------------------------------------------------------- -.133E-09 -.858E-10 -.257E-09 -.396E-12 0.894E-14 0.156E-12 0.616E-14 -.666E-15 0.000E+00 0.798E-11 0.369E-11 -.947E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41341 0.00000 3.92232 0.008168 0.000000 0.016977 5.50723 0.00000 5.41626 -0.008168 0.000000 -0.016977 2.96464 0.00000 8.69000 0.016721 0.000000 -0.011805 15.95600 0.00000 0.64858 -0.016721 0.000000 0.011805 22.90138 4.96295 7.82865 0.006115 -0.023851 0.016964 15.79186 4.96295 1.43061 -0.006115 -0.023851 -0.016964 5.90556 3.01039 1.47027 -0.006115 0.023851 -0.016964 13.01508 3.01039 7.86831 0.006115 0.023851 0.016964 9.46032 0.00000 4.66929 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51717 3.98667 4.68912 -0.000000 0.000000 0.000000 14.40347 3.98667 4.64946 -0.000000 0.000000 0.000000 19.59257 4.00696 2.24147 -0.010090 0.004474 0.019767 19.10066 4.00696 7.01778 0.010090 0.004474 -0.019767 9.21437 3.96639 7.05744 0.010090 -0.004474 -0.019767 9.70628 3.96639 2.28114 -0.010090 -0.004474 0.019767 21.23615 5.26739 4.76272 -0.009210 0.005918 0.000061 17.45709 5.26739 4.49653 0.009210 0.005918 -0.000061 7.57079 2.70596 4.53619 0.009210 -0.005918 -0.000061 11.34985 2.70596 4.80239 -0.009210 -0.005918 0.000061 16.99048 2.73497 9.24472 0.015001 -0.006057 -0.028055 21.70275 2.73497 0.01453 -0.015001 -0.006057 0.028055 11.81645 5.23837 0.05419 -0.015001 0.006057 0.028055 7.10419 5.23837 9.28439 0.015001 0.006057 -0.028055 3.94410 0.00000 2.50059 -0.033975 0.000000 -0.006250 14.97654 0.00000 6.83798 0.033975 0.000000 0.006250 2.20925 0.00000 5.58273 0.013019 0.000000 0.042576 16.71139 0.00000 3.75585 -0.013019 0.000000 -0.042576 23.31490 6.18152 1.22518 -0.002069 -0.002734 -0.001802 15.37834 6.18152 8.03407 0.002069 -0.002734 0.001802 5.49204 1.79182 8.07374 0.002069 0.002734 0.001802 13.42860 1.79182 1.26484 -0.002069 0.002734 -0.001802 20.37415 3.86786 8.59387 0.028366 -0.023204 -0.011333 18.31908 3.86786 0.66539 -0.028366 -0.023204 0.011333 8.43279 4.10548 0.70505 -0.028366 0.023204 0.011333 10.48786 4.10548 8.63353 0.028366 0.023204 -0.011333 20.83346 4.13713 3.89498 -0.001914 0.036418 0.036927 17.85978 4.13713 5.36428 0.001914 0.036418 -0.036927 7.97348 3.83621 5.40394 0.001914 -0.036418 -0.036927 10.94716 3.83621 3.93464 -0.001914 -0.036418 0.036927 20.64814 5.11634 6.10793 0.008598 -0.015653 -0.033292 18.04510 5.11634 3.15132 -0.008598 -0.015653 0.033292 8.15880 2.85701 3.19098 -0.008598 0.015653 0.033292 10.76184 2.85701 6.14759 0.008598 0.015653 -0.033292 20.79607 6.56289 4.13928 0.023098 -0.030097 0.040282 17.89716 6.56289 5.11997 -0.023098 -0.030097 -0.040282 8.01087 1.41046 5.15963 -0.023098 0.030097 -0.040282 10.90977 1.41046 4.17894 0.023098 0.030097 0.040282 20.32495 1.44708 8.84066 0.011278 -0.002337 -0.016838 18.36829 1.44708 0.41859 -0.011278 -0.002337 0.016838 8.48199 6.52626 0.45825 -0.011278 0.002337 0.016838 10.43865 6.52626 8.88033 0.011278 0.002337 -0.016838 21.17521 2.91451 1.39880 0.026822 -0.004295 -0.035575 17.51802 2.91451 7.86045 -0.026822 -0.004295 0.035575 7.63173 5.05884 7.90011 -0.026822 0.004295 0.035575 11.28891 5.05884 1.43846 0.026822 0.004295 -0.035575 22.72203 5.33713 4.87522 0.029855 0.020525 0.012094 15.97121 5.33713 4.38403 -0.029855 0.020525 -0.012094 6.08491 2.63621 4.42369 -0.029855 -0.020525 -0.012094 12.83573 2.63621 4.91489 0.029855 -0.020525 0.012094 3.40002 2.68029 0.09691 -0.058856 0.000531 0.004157 15.52063 2.68029 9.24167 0.058856 0.000531 -0.004157 25.40692 5.29305 9.20201 0.058856 -0.000531 -0.004157 13.28631 5.29305 0.05725 -0.058856 -0.000531 0.004157 0.77517 0.00000 1.93535 -0.106408 0.000000 -0.077415 18.14548 0.00000 7.40322 0.106408 0.000000 0.077415 9.98676 0.00000 6.61819 0.001491 0.000000 0.036655 8.93388 0.00000 2.72038 -0.001491 0.000000 -0.036655 3.56989 2.72224 6.02866 0.043833 0.043152 0.039263 15.35075 2.72224 3.30992 -0.043833 0.043152 -0.039263 25.23705 5.25111 3.27026 -0.043833 -0.043152 -0.039263 13.45618 5.25111 5.98900 0.043833 -0.043152 0.039263 20.31132 5.80585 1.48910 0.005582 0.009076 0.025845 18.38191 5.80585 7.77015 -0.005582 0.009076 -0.025845 8.49561 2.16749 7.80981 -0.005582 -0.009076 -0.025845 10.42503 2.16749 1.52876 0.005582 -0.009076 0.025845 19.78473 2.22386 6.19659 -0.014580 -0.003868 -0.002637 18.90851 2.22386 3.06266 0.014580 -0.003868 0.002637 9.02221 5.74949 3.10233 0.014580 0.003868 0.002637 9.89843 5.74949 6.23625 -0.014580 0.003868 -0.002637 3.62802 3.00417 3.13498 -0.028902 -0.026271 -0.009340 15.29262 3.00417 6.20359 0.028902 -0.026271 0.009340 25.17891 4.96917 6.16393 0.028902 0.026271 0.009340 13.51432 4.96917 3.09532 -0.028902 0.026271 -0.009340 12.20751 0.00000 7.94163 -0.005024 0.000000 -0.010139 6.71313 0.00000 1.39695 0.005024 0.000000 0.010139 1.74347 0.00000 2.09992 0.043833 0.000000 0.032170 17.17717 0.00000 7.23866 -0.043833 0.000000 -0.032170 0.35118 0.00000 2.80920 -0.016235 0.000000 0.041834 18.56947 0.00000 6.52937 0.016235 0.000000 -0.041834 10.90241 0.00000 7.01839 0.002363 0.000000 0.048094 8.01823 0.00000 2.32019 -0.002363 0.000000 -0.048094 9.39872 0.00000 7.39192 -0.002810 0.000000 -0.028386 9.52192 0.00000 1.94666 0.002810 0.000000 0.028386 4.18508 2.40069 6.75666 0.001893 0.021877 0.019801 14.73557 2.40069 2.58191 -0.001893 0.021877 -0.019801 24.62186 5.57265 2.54225 -0.001893 -0.021877 -0.019801 14.07137 5.57265 6.71700 0.001893 -0.021877 0.019801 3.04459 1.92619 5.75625 0.015491 -0.034063 0.006386 15.87605 1.92619 3.58233 -0.015491 -0.034063 -0.006386 25.76235 6.04716 3.54267 -0.015491 0.034063 -0.006386 12.93088 6.04716 5.71658 0.015491 0.034063 0.006386 21.16216 5.71529 0.99864 -0.030401 -0.000075 0.027413 17.53108 5.71529 8.26061 0.030401 -0.000075 -0.027413 7.64478 2.25806 8.30027 0.030401 0.000075 -0.027413 11.27586 2.25806 1.03830 -0.030401 0.000075 0.027413 20.57434 6.27079 2.32002 -0.008022 -0.051699 0.039914 18.11889 6.27079 6.93923 0.008022 -0.051699 -0.039914 8.23260 1.70255 6.97889 0.008022 0.051699 -0.039914 10.68804 1.70255 2.35969 -0.008022 0.051699 0.039914 20.41064 2.19134 5.44903 -0.025944 0.034498 0.002617 18.28259 2.19134 3.81022 0.025944 0.034498 -0.002617 8.39630 5.78200 3.84988 0.025944 -0.034498 -0.002617 10.52435 5.78200 5.48869 -0.025944 -0.034498 0.002617 20.17724 1.69611 6.93009 -0.010394 -0.004180 -0.017019 18.51599 1.69611 2.32917 0.010394 -0.004180 0.017019 8.62970 6.27724 2.36883 0.010394 0.004180 0.017019 10.29095 6.27724 6.96975 -0.010394 0.004180 -0.017019 3.67977 2.01863 3.05944 0.008470 0.015450 -0.003772 15.24087 2.01863 6.27914 -0.008470 0.015450 0.003772 25.12717 5.95472 6.23948 -0.008470 -0.015450 0.003772 13.56607 5.95472 3.01978 0.008470 -0.015450 -0.003772 22.56336 3.23861 2.58581 0.006546 -0.037635 0.024357 16.12987 3.23861 6.67344 -0.006546 -0.037635 -0.024357 6.24358 4.73473 6.71310 -0.006546 0.037635 -0.024357 12.67707 4.73473 2.62547 0.006546 0.037635 0.024357 13.15668 0.00000 7.65202 0.054945 0.000000 -0.001995 5.76396 0.00000 1.68656 -0.054945 0.000000 0.001995 12.17951 0.00000 8.92224 0.031059 0.000000 0.023725 6.74113 0.00000 0.41634 -0.031059 0.000000 -0.023725 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1310650695 eV energy without entropy= -689.1310650695 energy(sigma->0) = -689.13106507 d Force = 0.6722747E-02[ 0.513E-02, 0.832E-02] d Energy = 0.6626926E-02 0.958E-04 d Force = 0.4300543E+00[ 0.445E+00, 0.415E+00] d Ewald =-0.5550842E+00 0.985E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2180680E-01 (-0.1451422E+01) number of electron 559.9999904 magnetization augmentation part 35.0982749 magnetization free energy = -0.676338744194E+03 energy without entropy= -0.676338744194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.2892694E-01 (-0.3217330E-01) number of electron 559.9999904 magnetization augmentation part 35.0943471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8596 0.8596 free energy = -0.676367671131E+03 energy without entropy= -0.676367671131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.1317642E-02 (-0.5237084E-03) number of electron 559.9999904 magnetization augmentation part 35.0908258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4207 1.0597 1.7817 free energy = -0.676366353489E+03 energy without entropy= -0.676366353489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.2574921E-03 (-0.4312214E-03) number of electron 559.9999904 magnetization augmentation part 35.0889566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3633 2.1226 1.0122 0.9552 free energy = -0.676366095997E+03 energy without entropy= -0.676366095997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3813292E-04 (-0.7633199E-04) number of electron 559.9999904 magnetization augmentation part 35.0897760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 2.4461 1.0960 1.0960 0.7977 free energy = -0.676366134130E+03 energy without entropy= -0.676366134130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1161564E-04 (-0.1453071E-04) number of electron 559.9999904 magnetization augmentation part 35.0901968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3088 2.4067 0.9280 0.9280 1.1408 1.1408 free energy = -0.676366145745E+03 energy without entropy= -0.676366145745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.7142342E-05 (-0.1682772E-05) number of electron 559.9999904 magnetization augmentation part 35.0901968 magnetization free energy = -0.676366138603E+03 energy without entropy= -0.676366138603E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2173 2 -35.2173 3 -34.9312 4 -34.9312 5 -34.8060 6 -34.8060 7 -34.8060 8 -34.8060 9 -38.8200 10 -39.0184 11 -38.8191 12 -38.8191 13 -38.8115 14 -38.8115 15 -38.8115 16 -38.8115 17 -94.9775 18 -94.9775 19 -94.9775 20 -94.9775 21 -94.7040 22 -94.7040 23 -94.7040 24 -94.7040 25 -93.7288 26 -93.7288 27 -93.2089 28 -93.2089 29 -93.0489 30 -93.0489 31 -93.0489 32 -93.0489 33 -74.2784 34 -74.2784 35 -74.2784 36 -74.2784 37 -74.4861 38 -74.4861 39 -74.4861 40 -74.4861 41 -74.4622 42 -74.4622 43 -74.4622 44 -74.4622 45 -74.6441 46 -74.6441 47 -74.6441 48 -74.6441 49 -74.4590 50 -74.4590 51 -74.4590 52 -74.4590 53 -74.3416 54 -74.3416 55 -74.3416 56 -74.3416 57 -74.5674 58 -74.5674 59 -74.5674 60 -74.5674 61 -74.0464 62 -74.0464 63 -74.0464 64 -74.0464 65 -74.9950 66 -74.9950 67 -74.6557 68 -74.6557 69 -74.9106 70 -74.9107 71 -74.9106 72 -74.9107 73 -74.7461 74 -74.7461 75 -74.7461 76 -74.7461 77 -75.1412 78 -75.1411 79 -75.1412 80 -75.1411 81 -74.9546 82 -74.9546 83 -74.9546 84 -74.9546 85 -74.9182 86 -74.9182 87 -38.5267 88 -38.5267 89 -38.8509 90 -38.8509 91 -37.8083 92 -37.8083 93 -38.7573 94 -38.7573 95 -38.0579 96 -38.0579 97 -38.0579 98 -38.0579 99 -38.3693 100 -38.3692 101 -38.3693 102 -38.3692 103 -38.1597 104 -38.1598 105 -38.1597 106 -38.1598 107 -38.3355 108 -38.3354 109 -38.3355 110 -38.3354 111 -38.8526 112 -38.8525 113 -38.8526 114 -38.8525 115 -38.5983 116 -38.5983 117 -38.5983 118 -38.5983 119 -38.4355 120 -38.4355 121 -38.4355 122 -38.4355 123 -38.2524 124 -38.2523 125 -38.2524 126 -38.2523 127 -38.4280 128 -38.4280 129 -38.5420 130 -38.5420 E-fermi : -0.0135 XC(G=0): -8.6850 alpha+bet : -7.9359 Fermi energy: -0.0135415656 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9433 2.00000 2 -27.9433 2.00000 3 -27.6724 2.00000 4 -27.6723 2.00000 5 -27.5429 2.00000 6 -27.5428 2.00000 7 -27.5374 2.00000 8 -27.5373 2.00000 9 -23.4172 2.00000 10 -23.4074 2.00000 11 -23.3488 2.00000 12 -23.3453 2.00000 13 -23.1141 2.00000 14 -23.1084 2.00000 15 -23.0535 2.00000 16 -23.0488 2.00000 17 -19.8935 2.00000 18 -19.8507 2.00000 19 -19.8498 2.00000 20 -19.8040 2.00000 21 -19.7796 2.00000 22 -19.7569 2.00000 23 -19.7275 2.00000 24 -19.7239 2.00000 25 -19.6364 2.00000 26 -19.6329 2.00000 27 -19.6316 2.00000 28 -19.6126 2.00000 29 -19.5418 2.00000 30 -19.5344 2.00000 31 -19.5248 2.00000 32 -19.5238 2.00000 33 -19.5174 2.00000 34 -19.5078 2.00000 35 -19.4724 2.00000 36 -19.4638 2.00000 37 -19.2682 2.00000 38 -19.2282 2.00000 39 -19.1970 2.00000 40 -19.1821 2.00000 41 -19.1784 2.00000 42 -19.1772 2.00000 43 -19.1592 2.00000 44 -19.1567 2.00000 45 -19.1378 2.00000 46 -19.1299 2.00000 47 -19.0842 2.00000 48 -19.0719 2.00000 49 -19.0663 2.00000 50 -19.0168 2.00000 51 -18.9702 2.00000 52 -18.9301 2.00000 53 -18.9211 2.00000 54 -18.9025 2.00000 55 -18.8698 2.00000 56 -18.8643 2.00000 57 -18.8509 2.00000 58 -18.8457 2.00000 59 -18.8290 2.00000 60 -18.8195 2.00000 61 -18.7832 2.00000 62 -18.7600 2.00000 63 -13.3978 2.00000 64 -13.3962 2.00000 65 -12.8322 2.00000 66 -12.8256 2.00000 67 -12.7898 2.00000 68 -12.7859 2.00000 69 -12.6835 2.00000 70 -12.6809 2.00000 71 -11.4631 2.00000 72 -11.4630 2.00000 73 -11.4484 2.00000 74 -11.4460 2.00000 75 -11.4164 2.00000 76 -11.4164 2.00000 77 -11.2087 2.00000 78 -11.2064 2.00000 79 -11.1818 2.00000 80 -11.1771 2.00000 81 -11.1676 2.00000 82 -11.1676 2.00000 83 -11.1236 2.00000 84 -11.1131 2.00000 85 -11.0966 2.00000 86 -11.0892 2.00000 87 -11.0613 2.00000 88 -11.0587 2.00000 89 -11.0421 2.00000 90 -11.0359 2.00000 91 -11.0352 2.00000 92 -11.0328 2.00000 93 -11.0235 2.00000 94 -11.0219 2.00000 95 -9.4478 2.00000 96 -9.2718 2.00000 97 -9.2478 2.00000 98 -9.0801 2.00000 99 -9.0707 2.00000 100 -8.8352 2.00000 101 -8.8327 2.00000 102 -8.6774 2.00000 103 -7.9710 2.00000 104 -7.8029 2.00000 105 -7.7893 2.00000 106 -7.6963 2.00000 107 -7.6576 2.00000 108 -7.6548 2.00000 109 -7.6332 2.00000 110 -7.5968 2.00000 111 -7.5828 2.00000 112 -7.4921 2.00000 113 -7.4790 2.00000 114 -7.4514 2.00000 115 -7.4253 2.00000 116 -7.4242 2.00000 117 -7.3796 2.00000 118 -7.3405 2.00000 119 -7.3052 2.00000 120 -7.2884 2.00000 121 -7.2514 2.00000 122 -7.1946 2.00000 123 -7.1662 2.00000 124 -7.0410 2.00000 125 -7.0007 2.00000 126 -6.9567 2.00000 127 -6.9461 2.00000 128 -6.8603 2.00000 129 -6.7635 2.00000 130 -6.7376 2.00000 131 -6.6372 2.00000 132 -6.6359 2.00000 133 -6.6154 2.00000 134 -6.5727 2.00000 135 -6.5505 2.00000 136 -6.4797 2.00000 137 -6.3659 2.00000 138 -6.3554 2.00000 139 -6.3366 2.00000 140 -6.2160 2.00000 141 -6.2157 2.00000 142 -6.1887 2.00000 143 -6.0702 2.00000 144 -6.0627 2.00000 145 -5.9400 2.00000 146 -5.9395 2.00000 147 -5.7486 2.00000 148 -5.7098 2.00000 149 -5.3357 2.00000 150 -5.2782 2.00000 151 -5.1857 2.00000 152 -5.1750 2.00000 153 -4.9177 2.00000 154 -4.8450 2.00000 155 -4.8272 2.00000 156 -4.8194 2.00000 157 -4.7360 2.00000 158 -4.6433 2.00000 159 -4.5602 2.00000 160 -4.5519 2.00000 161 -4.5387 2.00000 162 -4.4413 2.00000 163 -4.4250 2.00000 164 -4.3631 2.00000 165 -4.3166 2.00000 166 -4.2813 2.00000 167 -4.1230 2.00000 168 -4.1064 2.00000 169 -3.7904 2.00000 170 -3.7419 2.00000 171 -3.7232 2.00000 172 -3.6624 2.00000 173 -3.6217 2.00000 174 -3.5827 2.00000 175 -3.5102 2.00000 176 -3.4881 2.00000 177 -3.4442 2.00000 178 -3.4403 2.00000 179 -3.3943 2.00000 180 -3.3411 2.00000 181 -3.2567 2.00000 182 -3.2489 2.00000 183 -3.2466 2.00000 184 -3.2335 2.00000 185 -3.1880 2.00000 186 -3.1651 2.00000 187 -3.1523 2.00000 188 -3.1132 2.00000 189 -3.1124 2.00000 190 -3.0843 2.00000 191 -3.0372 2.00000 192 -2.9788 2.00000 193 -2.9527 2.00000 194 -2.9433 2.00000 195 -2.8991 2.00000 196 -2.8365 2.00000 197 -2.8350 2.00000 198 -2.8131 2.00000 199 -2.8063 2.00000 200 -2.7366 2.00000 201 -2.7351 2.00000 202 -2.6583 2.00000 203 -2.5832 2.00000 204 -2.5732 2.00000 205 -2.5461 2.00000 206 -2.5333 2.00000 207 -2.5153 2.00000 208 -2.4815 2.00000 209 -2.4037 2.00000 210 -2.3870 2.00000 211 -2.3112 2.00000 212 -2.2652 2.00000 213 -2.2391 2.00000 214 -2.2163 2.00000 215 -2.1776 2.00000 216 -2.1485 2.00000 217 -2.1168 2.00000 218 -2.1160 2.00000 219 -2.0170 2.00000 220 -1.9992 2.00000 221 -1.9744 2.00000 222 -1.9573 2.00000 223 -1.8836 2.00000 224 -1.7704 2.00000 225 -1.7535 2.00000 226 -1.7456 2.00000 227 -1.7178 2.00000 228 -1.6956 2.00000 229 -1.5871 2.00000 230 -1.5786 2.00000 231 -1.5222 2.00000 232 -1.5165 2.00000 233 -1.4832 2.00000 234 -1.4756 2.00000 235 -1.3699 2.00000 236 -1.3582 2.00000 237 -1.2928 2.00000 238 -1.2727 2.00000 239 -1.2534 2.00000 240 -1.1917 2.00000 241 -1.1859 2.00000 242 -1.1604 2.00000 243 -1.1522 2.00000 244 -1.1497 2.00000 245 -1.1232 2.00000 246 -1.0810 2.00000 247 -1.0738 2.00000 248 -1.0442 2.00000 249 -1.0351 2.00000 250 -1.0225 2.00000 251 -1.0182 2.00000 252 -0.9701 2.00000 253 -0.9443 2.00000 254 -0.9428 2.00000 255 -0.9355 2.00000 256 -0.9039 2.00000 257 -0.8918 2.00000 258 -0.8816 2.00000 259 -0.8770 2.00000 260 -0.8733 2.00000 261 -0.8385 2.00000 262 -0.8228 2.00000 263 -0.8186 2.00000 264 -0.8035 2.00000 265 -0.7935 2.00000 266 -0.7734 2.00000 267 -0.7405 2.00000 268 -0.7177 2.00000 269 -0.7104 2.00000 270 -0.6890 2.00000 271 -0.6436 2.00000 272 -0.6336 2.00000 273 -0.6251 2.00000 274 -0.6155 2.00000 275 -0.5634 2.00000 276 -0.5594 2.00000 277 -0.5430 2.00000 278 -0.5423 2.00000 279 -0.3343 2.00000 280 -0.3230 2.00000 281 4.6636 0.00000 282 5.7836 0.00000 283 6.0087 0.00000 284 6.3421 0.00000 285 6.4324 0.00000 286 6.6083 0.00000 287 6.6449 0.00000 288 6.7113 0.00000 289 6.8529 0.00000 290 6.9245 0.00000 291 7.0533 0.00000 292 7.1008 0.00000 293 7.1348 0.00000 294 7.2180 0.00000 295 7.2914 0.00000 296 7.3308 0.00000 297 7.3694 0.00000 298 7.4668 0.00000 299 7.5519 0.00000 300 7.6530 0.00000 301 7.6858 0.00000 302 7.6882 0.00000 303 7.7385 0.00000 304 7.7629 0.00000 305 7.7904 0.00000 306 7.8465 0.00000 307 7.8468 0.00000 308 7.8941 0.00000 309 7.9259 0.00000 310 8.0031 0.00000 311 8.0380 0.00000 312 8.0641 0.00000 313 8.0932 0.00000 314 8.0971 0.00000 315 8.1487 0.00000 316 8.1500 0.00000 317 8.1853 0.00000 318 8.1957 0.00000 319 8.2237 0.00000 320 8.2520 0.00000 321 8.2579 0.00000 322 8.2911 0.00000 323 8.3377 0.00000 324 8.4255 0.00000 325 8.4320 0.00000 326 8.4462 0.00000 327 8.4973 0.00000 328 8.5180 0.00000 329 8.5456 0.00000 330 8.6307 0.00000 331 8.6522 0.00000 332 8.6799 0.00000 333 8.7132 0.00000 334 8.7158 0.00000 335 8.7279 0.00000 336 8.7684 0.00000 337 8.7898 0.00000 338 8.8107 0.00000 339 8.9150 0.00000 340 8.9368 0.00000 341 8.9420 0.00000 342 8.9879 0.00000 343 9.0052 0.00000 344 9.0130 0.00000 345 9.0323 0.00000 346 9.0347 0.00000 347 9.1271 0.00000 348 9.1405 0.00000 349 9.1922 0.00000 350 9.2070 0.00000 351 9.2376 0.00000 352 9.3067 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9433 2.00000 2 -27.9433 2.00000 3 -27.6723 2.00000 4 -27.6723 2.00000 5 -27.5428 2.00000 6 -27.5428 2.00000 7 -27.5374 2.00000 8 -27.5374 2.00000 9 -23.4164 2.00000 10 -23.4082 2.00000 11 -23.3496 2.00000 12 -23.3445 2.00000 13 -23.1145 2.00000 14 -23.1079 2.00000 15 -23.0530 2.00000 16 -23.0493 2.00000 17 -19.8933 2.00000 18 -19.8503 2.00000 19 -19.8494 2.00000 20 -19.8070 2.00000 21 -19.7777 2.00000 22 -19.7550 2.00000 23 -19.7276 2.00000 24 -19.7258 2.00000 25 -19.6375 2.00000 26 -19.6330 2.00000 27 -19.6314 2.00000 28 -19.6122 2.00000 29 -19.5433 2.00000 30 -19.5357 2.00000 31 -19.5242 2.00000 32 -19.5226 2.00000 33 -19.5146 2.00000 34 -19.5099 2.00000 35 -19.4680 2.00000 36 -19.4676 2.00000 37 -19.2660 2.00000 38 -19.2297 2.00000 39 -19.2006 2.00000 40 -19.1838 2.00000 41 -19.1801 2.00000 42 -19.1740 2.00000 43 -19.1585 2.00000 44 -19.1582 2.00000 45 -19.1353 2.00000 46 -19.1304 2.00000 47 -19.0805 2.00000 48 -19.0776 2.00000 49 -19.0573 2.00000 50 -19.0224 2.00000 51 -18.9689 2.00000 52 -18.9316 2.00000 53 -18.9206 2.00000 54 -18.9031 2.00000 55 -18.8704 2.00000 56 -18.8635 2.00000 57 -18.8500 2.00000 58 -18.8451 2.00000 59 -18.8302 2.00000 60 -18.8191 2.00000 61 -18.7833 2.00000 62 -18.7601 2.00000 63 -13.3970 2.00000 64 -13.3970 2.00000 65 -12.8294 2.00000 66 -12.8287 2.00000 67 -12.7880 2.00000 68 -12.7875 2.00000 69 -12.6823 2.00000 70 -12.6818 2.00000 71 -11.4633 2.00000 72 -11.4629 2.00000 73 -11.4476 2.00000 74 -11.4468 2.00000 75 -11.4165 2.00000 76 -11.4164 2.00000 77 -11.2077 2.00000 78 -11.2075 2.00000 79 -11.1807 2.00000 80 -11.1802 2.00000 81 -11.1672 2.00000 82 -11.1666 2.00000 83 -11.1191 2.00000 84 -11.1190 2.00000 85 -11.0922 2.00000 86 -11.0921 2.00000 87 -11.0600 2.00000 88 -11.0599 2.00000 89 -11.0399 2.00000 90 -11.0395 2.00000 91 -11.0336 2.00000 92 -11.0335 2.00000 93 -11.0226 2.00000 94 -11.0226 2.00000 95 -9.4352 2.00000 96 -9.3055 2.00000 97 -9.2317 2.00000 98 -9.1094 2.00000 99 -9.0114 2.00000 100 -8.8912 2.00000 101 -8.7932 2.00000 102 -8.6881 2.00000 103 -7.9593 2.00000 104 -7.8259 2.00000 105 -7.8038 2.00000 106 -7.6639 2.00000 107 -7.6637 2.00000 108 -7.6419 2.00000 109 -7.6264 2.00000 110 -7.6241 2.00000 111 -7.5472 2.00000 112 -7.5456 2.00000 113 -7.4533 2.00000 114 -7.4288 2.00000 115 -7.4215 2.00000 116 -7.4131 2.00000 117 -7.3753 2.00000 118 -7.3642 2.00000 119 -7.2999 2.00000 120 -7.2968 2.00000 121 -7.2405 2.00000 122 -7.2070 2.00000 123 -7.1336 2.00000 124 -7.0564 2.00000 125 -7.0035 2.00000 126 -6.9917 2.00000 127 -6.9491 2.00000 128 -6.9128 2.00000 129 -6.7276 2.00000 130 -6.7000 2.00000 131 -6.6789 2.00000 132 -6.6339 2.00000 133 -6.5811 2.00000 134 -6.5702 2.00000 135 -6.5272 2.00000 136 -6.4802 2.00000 137 -6.4082 2.00000 138 -6.3671 2.00000 139 -6.3058 2.00000 140 -6.2353 2.00000 141 -6.2044 2.00000 142 -6.1916 2.00000 143 -6.0657 2.00000 144 -6.0646 2.00000 145 -5.9470 2.00000 146 -5.9303 2.00000 147 -5.7402 2.00000 148 -5.7187 2.00000 149 -5.3199 2.00000 150 -5.2877 2.00000 151 -5.2094 2.00000 152 -5.1695 2.00000 153 -4.8917 2.00000 154 -4.8779 2.00000 155 -4.8198 2.00000 156 -4.7578 2.00000 157 -4.7334 2.00000 158 -4.6981 2.00000 159 -4.5624 2.00000 160 -4.5501 2.00000 161 -4.4878 2.00000 162 -4.4692 2.00000 163 -4.4063 2.00000 164 -4.3906 2.00000 165 -4.3070 2.00000 166 -4.3041 2.00000 167 -4.1328 2.00000 168 -4.1021 2.00000 169 -3.8012 2.00000 170 -3.7562 2.00000 171 -3.7012 2.00000 172 -3.6615 2.00000 173 -3.6112 2.00000 174 -3.5798 2.00000 175 -3.5380 2.00000 176 -3.4944 2.00000 177 -3.4564 2.00000 178 -3.4338 2.00000 179 -3.3822 2.00000 180 -3.3642 2.00000 181 -3.2566 2.00000 182 -3.2462 2.00000 183 -3.2324 2.00000 184 -3.2087 2.00000 185 -3.1630 2.00000 186 -3.1560 2.00000 187 -3.1550 2.00000 188 -3.1461 2.00000 189 -3.1079 2.00000 190 -3.0801 2.00000 191 -3.0425 2.00000 192 -2.9600 2.00000 193 -2.9537 2.00000 194 -2.9233 2.00000 195 -2.9030 2.00000 196 -2.8848 2.00000 197 -2.8568 2.00000 198 -2.8290 2.00000 199 -2.7867 2.00000 200 -2.7303 2.00000 201 -2.6830 2.00000 202 -2.6743 2.00000 203 -2.5823 2.00000 204 -2.5617 2.00000 205 -2.5424 2.00000 206 -2.5398 2.00000 207 -2.5024 2.00000 208 -2.4893 2.00000 209 -2.4145 2.00000 210 -2.3844 2.00000 211 -2.2933 2.00000 212 -2.2930 2.00000 213 -2.2187 2.00000 214 -2.2038 2.00000 215 -2.1792 2.00000 216 -2.1488 2.00000 217 -2.1141 2.00000 218 -2.1015 2.00000 219 -2.0895 2.00000 220 -1.9958 2.00000 221 -1.9737 2.00000 222 -1.9464 2.00000 223 -1.8606 2.00000 224 -1.7662 2.00000 225 -1.7661 2.00000 226 -1.7503 2.00000 227 -1.7183 2.00000 228 -1.7074 2.00000 229 -1.5809 2.00000 230 -1.5799 2.00000 231 -1.5136 2.00000 232 -1.5113 2.00000 233 -1.4906 2.00000 234 -1.4424 2.00000 235 -1.3782 2.00000 236 -1.3639 2.00000 237 -1.3024 2.00000 238 -1.2714 2.00000 239 -1.2603 2.00000 240 -1.1854 2.00000 241 -1.1805 2.00000 242 -1.1579 2.00000 243 -1.1550 2.00000 244 -1.1314 2.00000 245 -1.1258 2.00000 246 -1.0876 2.00000 247 -1.0822 2.00000 248 -1.0749 2.00000 249 -1.0226 2.00000 250 -1.0074 2.00000 251 -0.9959 2.00000 252 -0.9838 2.00000 253 -0.9788 2.00000 254 -0.9623 2.00000 255 -0.9208 2.00000 256 -0.9111 2.00000 257 -0.8949 2.00000 258 -0.8819 2.00000 259 -0.8753 2.00000 260 -0.8504 2.00000 261 -0.8474 2.00000 262 -0.8217 2.00000 263 -0.7934 2.00000 264 -0.7785 2.00000 265 -0.7667 2.00000 266 -0.7657 2.00000 267 -0.7583 2.00000 268 -0.7575 2.00000 269 -0.7069 2.00000 270 -0.7047 2.00000 271 -0.6708 2.00000 272 -0.6364 2.00000 273 -0.6323 2.00000 274 -0.6067 2.00000 275 -0.5675 2.00000 276 -0.5579 2.00000 277 -0.5499 2.00000 278 -0.5017 2.00000 279 -0.3421 2.00000 280 -0.3327 2.00000 281 5.0288 0.00000 282 5.1708 0.00000 283 6.1016 0.00000 284 6.2091 0.00000 285 6.4678 0.00000 286 6.6438 0.00000 287 6.6590 0.00000 288 6.7464 0.00000 289 6.9010 0.00000 290 6.9996 0.00000 291 7.1170 0.00000 292 7.2009 0.00000 293 7.2666 0.00000 294 7.3037 0.00000 295 7.3197 0.00000 296 7.3315 0.00000 297 7.3859 0.00000 298 7.5098 0.00000 299 7.5466 0.00000 300 7.5805 0.00000 301 7.6363 0.00000 302 7.6380 0.00000 303 7.7145 0.00000 304 7.7478 0.00000 305 7.7792 0.00000 306 7.8033 0.00000 307 7.8797 0.00000 308 7.9351 0.00000 309 7.9371 0.00000 310 7.9376 0.00000 311 7.9659 0.00000 312 8.0122 0.00000 313 8.0559 0.00000 314 8.0590 0.00000 315 8.0946 0.00000 316 8.1272 0.00000 317 8.1526 0.00000 318 8.2073 0.00000 319 8.2183 0.00000 320 8.2510 0.00000 321 8.3277 0.00000 322 8.3464 0.00000 323 8.3723 0.00000 324 8.4167 0.00000 325 8.4410 0.00000 326 8.4772 0.00000 327 8.4944 0.00000 328 8.5014 0.00000 329 8.5478 0.00000 330 8.5541 0.00000 331 8.5598 0.00000 332 8.6442 0.00000 333 8.6576 0.00000 334 8.7026 0.00000 335 8.7236 0.00000 336 8.7825 0.00000 337 8.7971 0.00000 338 8.8542 0.00000 339 8.8772 0.00000 340 8.9349 0.00000 341 8.9433 0.00000 342 8.9894 0.00000 343 9.0043 0.00000 344 9.0456 0.00000 345 9.0511 0.00000 346 9.0525 0.00000 347 9.1378 0.00000 348 9.1733 0.00000 349 9.1827 0.00000 350 9.2043 0.00000 351 9.2237 0.00000 352 9.2392 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9433 2.00000 2 -27.9433 2.00000 3 -27.6723 2.00000 4 -27.6723 2.00000 5 -27.5429 2.00000 6 -27.5428 2.00000 7 -27.5374 2.00000 8 -27.5373 2.00000 9 -23.4156 2.00000 10 -23.4090 2.00000 11 -23.3505 2.00000 12 -23.3437 2.00000 13 -23.1150 2.00000 14 -23.1074 2.00000 15 -23.0525 2.00000 16 -23.0498 2.00000 17 -19.8940 2.00000 18 -19.8500 2.00000 19 -19.8493 2.00000 20 -19.8048 2.00000 21 -19.7761 2.00000 22 -19.7570 2.00000 23 -19.7282 2.00000 24 -19.7270 2.00000 25 -19.6397 2.00000 26 -19.6331 2.00000 27 -19.6308 2.00000 28 -19.6113 2.00000 29 -19.5431 2.00000 30 -19.5371 2.00000 31 -19.5251 2.00000 32 -19.5182 2.00000 33 -19.5156 2.00000 34 -19.5110 2.00000 35 -19.4680 2.00000 36 -19.4677 2.00000 37 -19.2633 2.00000 38 -19.2311 2.00000 39 -19.2036 2.00000 40 -19.1878 2.00000 41 -19.1808 2.00000 42 -19.1726 2.00000 43 -19.1576 2.00000 44 -19.1571 2.00000 45 -19.1342 2.00000 46 -19.1310 2.00000 47 -19.0823 2.00000 48 -19.0711 2.00000 49 -19.0530 2.00000 50 -19.0290 2.00000 51 -18.9703 2.00000 52 -18.9312 2.00000 53 -18.9205 2.00000 54 -18.9035 2.00000 55 -18.8707 2.00000 56 -18.8625 2.00000 57 -18.8493 2.00000 58 -18.8449 2.00000 59 -18.8315 2.00000 60 -18.8187 2.00000 61 -18.7835 2.00000 62 -18.7601 2.00000 63 -13.3978 2.00000 64 -13.3962 2.00000 65 -12.8322 2.00000 66 -12.8258 2.00000 67 -12.7893 2.00000 68 -12.7860 2.00000 69 -12.6838 2.00000 70 -12.6804 2.00000 71 -11.4637 2.00000 72 -11.4627 2.00000 73 -11.4475 2.00000 74 -11.4469 2.00000 75 -11.4166 2.00000 76 -11.4163 2.00000 77 -11.2085 2.00000 78 -11.2065 2.00000 79 -11.1813 2.00000 80 -11.1782 2.00000 81 -11.1686 2.00000 82 -11.1671 2.00000 83 -11.1240 2.00000 84 -11.1126 2.00000 85 -11.0962 2.00000 86 -11.0902 2.00000 87 -11.0616 2.00000 88 -11.0583 2.00000 89 -11.0425 2.00000 90 -11.0354 2.00000 91 -11.0348 2.00000 92 -11.0335 2.00000 93 -11.0235 2.00000 94 -11.0219 2.00000 95 -9.4472 2.00000 96 -9.2666 2.00000 97 -9.2388 2.00000 98 -9.0861 2.00000 99 -9.0548 2.00000 100 -8.8703 2.00000 101 -8.8649 2.00000 102 -8.6306 2.00000 103 -7.9634 2.00000 104 -7.8102 2.00000 105 -7.8057 2.00000 106 -7.7067 2.00000 107 -7.6540 2.00000 108 -7.6432 2.00000 109 -7.6255 2.00000 110 -7.6120 2.00000 111 -7.6023 2.00000 112 -7.4560 2.00000 113 -7.4551 2.00000 114 -7.4361 2.00000 115 -7.4326 2.00000 116 -7.4155 2.00000 117 -7.3779 2.00000 118 -7.3489 2.00000 119 -7.2976 2.00000 120 -7.2782 2.00000 121 -7.2386 2.00000 122 -7.2370 2.00000 123 -7.1761 2.00000 124 -7.0584 2.00000 125 -6.9928 2.00000 126 -6.9622 2.00000 127 -6.9495 2.00000 128 -6.8715 2.00000 129 -6.7978 2.00000 130 -6.7467 2.00000 131 -6.6253 2.00000 132 -6.6144 2.00000 133 -6.5963 2.00000 134 -6.5513 2.00000 135 -6.5216 2.00000 136 -6.4920 2.00000 137 -6.4130 2.00000 138 -6.3640 2.00000 139 -6.3229 2.00000 140 -6.2230 2.00000 141 -6.2047 2.00000 142 -6.1854 2.00000 143 -6.0750 2.00000 144 -6.0585 2.00000 145 -5.9564 2.00000 146 -5.9181 2.00000 147 -5.7320 2.00000 148 -5.7281 2.00000 149 -5.3344 2.00000 150 -5.2455 2.00000 151 -5.2428 2.00000 152 -5.1617 2.00000 153 -4.9142 2.00000 154 -4.8805 2.00000 155 -4.7801 2.00000 156 -4.7537 2.00000 157 -4.7516 2.00000 158 -4.6538 2.00000 159 -4.6238 2.00000 160 -4.5421 2.00000 161 -4.4769 2.00000 162 -4.4614 2.00000 163 -4.4434 2.00000 164 -4.3487 2.00000 165 -4.3241 2.00000 166 -4.3105 2.00000 167 -4.1399 2.00000 168 -4.0971 2.00000 169 -3.8175 2.00000 170 -3.7309 2.00000 171 -3.7235 2.00000 172 -3.6563 2.00000 173 -3.6052 2.00000 174 -3.6002 2.00000 175 -3.4955 2.00000 176 -3.4913 2.00000 177 -3.4824 2.00000 178 -3.3966 2.00000 179 -3.3955 2.00000 180 -3.3813 2.00000 181 -3.2891 2.00000 182 -3.2461 2.00000 183 -3.2274 2.00000 184 -3.2088 2.00000 185 -3.1782 2.00000 186 -3.1511 2.00000 187 -3.1390 2.00000 188 -3.1342 2.00000 189 -3.0872 2.00000 190 -3.0829 2.00000 191 -3.0479 2.00000 192 -2.9869 2.00000 193 -2.9664 2.00000 194 -2.9195 2.00000 195 -2.8859 2.00000 196 -2.8666 2.00000 197 -2.8612 2.00000 198 -2.8099 2.00000 199 -2.7706 2.00000 200 -2.7301 2.00000 201 -2.6985 2.00000 202 -2.6536 2.00000 203 -2.5769 2.00000 204 -2.5648 2.00000 205 -2.5454 2.00000 206 -2.5410 2.00000 207 -2.5370 2.00000 208 -2.4716 2.00000 209 -2.4255 2.00000 210 -2.3812 2.00000 211 -2.3167 2.00000 212 -2.2657 2.00000 213 -2.2107 2.00000 214 -2.1928 2.00000 215 -2.1777 2.00000 216 -2.1616 2.00000 217 -2.1573 2.00000 218 -2.1002 2.00000 219 -2.0067 2.00000 220 -2.0040 2.00000 221 -1.9714 2.00000 222 -1.9606 2.00000 223 -1.8873 2.00000 224 -1.7707 2.00000 225 -1.7658 2.00000 226 -1.7521 2.00000 227 -1.7473 2.00000 228 -1.6980 2.00000 229 -1.5829 2.00000 230 -1.5655 2.00000 231 -1.5137 2.00000 232 -1.5027 2.00000 233 -1.4956 2.00000 234 -1.4349 2.00000 235 -1.3836 2.00000 236 -1.3576 2.00000 237 -1.3002 2.00000 238 -1.2666 2.00000 239 -1.2615 2.00000 240 -1.2222 2.00000 241 -1.1926 2.00000 242 -1.1723 2.00000 243 -1.1442 2.00000 244 -1.1430 2.00000 245 -1.1102 2.00000 246 -1.1023 2.00000 247 -1.0464 2.00000 248 -1.0393 2.00000 249 -1.0294 2.00000 250 -1.0257 2.00000 251 -0.9969 2.00000 252 -0.9900 2.00000 253 -0.9712 2.00000 254 -0.9353 2.00000 255 -0.9301 2.00000 256 -0.8996 2.00000 257 -0.8962 2.00000 258 -0.8859 2.00000 259 -0.8817 2.00000 260 -0.8672 2.00000 261 -0.8508 2.00000 262 -0.8365 2.00000 263 -0.8061 2.00000 264 -0.7939 2.00000 265 -0.7887 2.00000 266 -0.7552 2.00000 267 -0.7445 2.00000 268 -0.7170 2.00000 269 -0.7025 2.00000 270 -0.6947 2.00000 271 -0.6698 2.00000 272 -0.6536 2.00000 273 -0.6352 2.00000 274 -0.6056 2.00000 275 -0.5789 2.00000 276 -0.5591 2.00000 277 -0.5528 2.00000 278 -0.4972 2.00000 279 -0.3385 2.00000 280 -0.3280 2.00000 281 5.2192 0.00000 282 5.4011 0.00000 283 5.4251 0.00000 284 6.0122 0.00000 285 6.5894 0.00000 286 6.6527 0.00000 287 6.8658 0.00000 288 6.9104 0.00000 289 6.9849 0.00000 290 7.0625 0.00000 291 7.1393 0.00000 292 7.1506 0.00000 293 7.3037 0.00000 294 7.3253 0.00000 295 7.3645 0.00000 296 7.3718 0.00000 297 7.3847 0.00000 298 7.4219 0.00000 299 7.4373 0.00000 300 7.5335 0.00000 301 7.6093 0.00000 302 7.7036 0.00000 303 7.7373 0.00000 304 7.7994 0.00000 305 7.8163 0.00000 306 7.8352 0.00000 307 7.8746 0.00000 308 7.8852 0.00000 309 7.8931 0.00000 310 7.9701 0.00000 311 7.9996 0.00000 312 8.0132 0.00000 313 8.0475 0.00000 314 8.0584 0.00000 315 8.0990 0.00000 316 8.1029 0.00000 317 8.1402 0.00000 318 8.1511 0.00000 319 8.1631 0.00000 320 8.2551 0.00000 321 8.2610 0.00000 322 8.2915 0.00000 323 8.3692 0.00000 324 8.4265 0.00000 325 8.4375 0.00000 326 8.4909 0.00000 327 8.5122 0.00000 328 8.5277 0.00000 329 8.5434 0.00000 330 8.5893 0.00000 331 8.6649 0.00000 332 8.6905 0.00000 333 8.7228 0.00000 334 8.7345 0.00000 335 8.7396 0.00000 336 8.7602 0.00000 337 8.7742 0.00000 338 8.7885 0.00000 339 8.8004 0.00000 340 8.8349 0.00000 341 8.8974 0.00000 342 8.9342 0.00000 343 8.9545 0.00000 344 8.9917 0.00000 345 9.0496 0.00000 346 9.0638 0.00000 347 9.0663 0.00000 348 9.1595 0.00000 349 9.1725 0.00000 350 9.1783 0.00000 351 9.2348 0.00000 352 9.2382 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9433 2.00000 2 -27.9433 2.00000 3 -27.6724 2.00000 4 -27.6723 2.00000 5 -27.5429 2.00000 6 -27.5428 2.00000 7 -27.5374 2.00000 8 -27.5373 2.00000 9 -23.4168 2.00000 10 -23.4071 2.00000 11 -23.3486 2.00000 12 -23.3452 2.00000 13 -23.1144 2.00000 14 -23.1088 2.00000 15 -23.0536 2.00000 16 -23.0489 2.00000 17 -19.9033 2.00000 18 -19.8645 2.00000 19 -19.8428 2.00000 20 -19.7914 2.00000 21 -19.7719 2.00000 22 -19.7669 2.00000 23 -19.7219 2.00000 24 -19.7198 2.00000 25 -19.6424 2.00000 26 -19.6280 2.00000 27 -19.6206 2.00000 28 -19.6187 2.00000 29 -19.5534 2.00000 30 -19.5515 2.00000 31 -19.5240 2.00000 32 -19.5191 2.00000 33 -19.5188 2.00000 34 -19.4845 2.00000 35 -19.4722 2.00000 36 -19.4666 2.00000 37 -19.2603 2.00000 38 -19.2272 2.00000 39 -19.1945 2.00000 40 -19.1838 2.00000 41 -19.1807 2.00000 42 -19.1772 2.00000 43 -19.1596 2.00000 44 -19.1576 2.00000 45 -19.1289 2.00000 46 -19.1285 2.00000 47 -19.0784 2.00000 48 -19.0737 2.00000 49 -19.0728 2.00000 50 -19.0219 2.00000 51 -18.9681 2.00000 52 -18.9313 2.00000 53 -18.9241 2.00000 54 -18.9063 2.00000 55 -18.8704 2.00000 56 -18.8643 2.00000 57 -18.8531 2.00000 58 -18.8466 2.00000 59 -18.8301 2.00000 60 -18.8186 2.00000 61 -18.7831 2.00000 62 -18.7602 2.00000 63 -13.4002 2.00000 64 -13.3996 2.00000 65 -12.8330 2.00000 66 -12.8274 2.00000 67 -12.7806 2.00000 68 -12.7792 2.00000 69 -12.6842 2.00000 70 -12.6796 2.00000 71 -11.4643 2.00000 72 -11.4636 2.00000 73 -11.4485 2.00000 74 -11.4464 2.00000 75 -11.4210 2.00000 76 -11.4204 2.00000 77 -11.2077 2.00000 78 -11.2057 2.00000 79 -11.1824 2.00000 80 -11.1775 2.00000 81 -11.1676 2.00000 82 -11.1672 2.00000 83 -11.1251 2.00000 84 -11.1137 2.00000 85 -11.0964 2.00000 86 -11.0891 2.00000 87 -11.0616 2.00000 88 -11.0581 2.00000 89 -11.0412 2.00000 90 -11.0361 2.00000 91 -11.0352 2.00000 92 -11.0344 2.00000 93 -11.0239 2.00000 94 -11.0210 2.00000 95 -9.4014 2.00000 96 -9.2073 2.00000 97 -9.1995 2.00000 98 -9.1189 2.00000 99 -9.0123 2.00000 100 -8.9158 2.00000 101 -8.9066 2.00000 102 -8.7457 2.00000 103 -7.9216 2.00000 104 -7.8680 2.00000 105 -7.8465 2.00000 106 -7.6916 2.00000 107 -7.6837 2.00000 108 -7.6547 2.00000 109 -7.6249 2.00000 110 -7.5963 2.00000 111 -7.5512 2.00000 112 -7.4947 2.00000 113 -7.4916 2.00000 114 -7.4467 2.00000 115 -7.4384 2.00000 116 -7.4031 2.00000 117 -7.3706 2.00000 118 -7.3341 2.00000 119 -7.2930 2.00000 120 -7.2899 2.00000 121 -7.2634 2.00000 122 -7.1579 2.00000 123 -7.1545 2.00000 124 -7.0883 2.00000 125 -7.0304 2.00000 126 -6.9154 2.00000 127 -6.8800 2.00000 128 -6.8760 2.00000 129 -6.7374 2.00000 130 -6.7200 2.00000 131 -6.6924 2.00000 132 -6.6390 2.00000 133 -6.5663 2.00000 134 -6.5495 2.00000 135 -6.5257 2.00000 136 -6.4788 2.00000 137 -6.3615 2.00000 138 -6.3210 2.00000 139 -6.2956 2.00000 140 -6.2606 2.00000 141 -6.2604 2.00000 142 -6.1406 2.00000 143 -6.1327 2.00000 144 -6.1133 2.00000 145 -5.9438 2.00000 146 -5.9304 2.00000 147 -5.7413 2.00000 148 -5.7078 2.00000 149 -5.3468 2.00000 150 -5.2499 2.00000 151 -5.1805 2.00000 152 -5.1392 2.00000 153 -4.9520 2.00000 154 -4.8675 2.00000 155 -4.7958 2.00000 156 -4.7857 2.00000 157 -4.7500 2.00000 158 -4.6363 2.00000 159 -4.5872 2.00000 160 -4.5604 2.00000 161 -4.5125 2.00000 162 -4.4981 2.00000 163 -4.4266 2.00000 164 -4.3403 2.00000 165 -4.2907 2.00000 166 -4.2534 2.00000 167 -4.2147 2.00000 168 -4.1924 2.00000 169 -3.7909 2.00000 170 -3.7784 2.00000 171 -3.7444 2.00000 172 -3.6160 2.00000 173 -3.5786 2.00000 174 -3.5431 2.00000 175 -3.4541 2.00000 176 -3.4294 2.00000 177 -3.3929 2.00000 178 -3.3398 2.00000 179 -3.3330 2.00000 180 -3.3092 2.00000 181 -3.3063 2.00000 182 -3.2351 2.00000 183 -3.2077 2.00000 184 -3.1950 2.00000 185 -3.1679 2.00000 186 -3.1664 2.00000 187 -3.1355 2.00000 188 -3.1275 2.00000 189 -3.1032 2.00000 190 -3.0763 2.00000 191 -3.0633 2.00000 192 -3.0472 2.00000 193 -3.0012 2.00000 194 -2.9531 2.00000 195 -2.9283 2.00000 196 -2.8891 2.00000 197 -2.8854 2.00000 198 -2.8494 2.00000 199 -2.7900 2.00000 200 -2.7736 2.00000 201 -2.7129 2.00000 202 -2.6440 2.00000 203 -2.6179 2.00000 204 -2.6002 2.00000 205 -2.5999 2.00000 206 -2.5990 2.00000 207 -2.5386 2.00000 208 -2.5188 2.00000 209 -2.4064 2.00000 210 -2.3877 2.00000 211 -2.2817 2.00000 212 -2.2323 2.00000 213 -2.2275 2.00000 214 -2.1883 2.00000 215 -2.1826 2.00000 216 -2.1717 2.00000 217 -2.1299 2.00000 218 -2.0312 2.00000 219 -2.0089 2.00000 220 -1.9613 2.00000 221 -1.9334 2.00000 222 -1.9172 2.00000 223 -1.8538 2.00000 224 -1.7780 2.00000 225 -1.7535 2.00000 226 -1.7457 2.00000 227 -1.7350 2.00000 228 -1.7217 2.00000 229 -1.5563 2.00000 230 -1.5559 2.00000 231 -1.5150 2.00000 232 -1.5128 2.00000 233 -1.4952 2.00000 234 -1.4585 2.00000 235 -1.3981 2.00000 236 -1.3788 2.00000 237 -1.2949 2.00000 238 -1.2935 2.00000 239 -1.2637 2.00000 240 -1.1919 2.00000 241 -1.1701 2.00000 242 -1.1487 2.00000 243 -1.1461 2.00000 244 -1.1359 2.00000 245 -1.1290 2.00000 246 -1.0911 2.00000 247 -1.0662 2.00000 248 -1.0430 2.00000 249 -1.0343 2.00000 250 -1.0312 2.00000 251 -0.9846 2.00000 252 -0.9540 2.00000 253 -0.9520 2.00000 254 -0.9423 2.00000 255 -0.9301 2.00000 256 -0.9082 2.00000 257 -0.8973 2.00000 258 -0.8971 2.00000 259 -0.8846 2.00000 260 -0.8735 2.00000 261 -0.8615 2.00000 262 -0.8444 2.00000 263 -0.8228 2.00000 264 -0.8150 2.00000 265 -0.8001 2.00000 266 -0.7709 2.00000 267 -0.7519 2.00000 268 -0.7480 2.00000 269 -0.7186 2.00000 270 -0.6995 2.00000 271 -0.6918 2.00000 272 -0.6473 2.00000 273 -0.6358 2.00000 274 -0.6209 2.00000 275 -0.5761 2.00000 276 -0.5625 2.00000 277 -0.5520 2.00000 278 -0.5387 2.00000 279 -0.3380 2.00000 280 -0.3144 2.00000 281 5.2632 0.00000 282 5.4413 0.00000 283 6.2219 0.00000 284 6.2476 0.00000 285 6.3476 0.00000 286 6.4442 0.00000 287 6.6578 0.00000 288 6.8018 0.00000 289 6.8065 0.00000 290 6.8644 0.00000 291 7.0123 0.00000 292 7.0797 0.00000 293 7.1047 0.00000 294 7.1432 0.00000 295 7.2767 0.00000 296 7.2909 0.00000 297 7.3059 0.00000 298 7.3538 0.00000 299 7.3637 0.00000 300 7.6110 0.00000 301 7.6154 0.00000 302 7.6231 0.00000 303 7.7346 0.00000 304 7.7528 0.00000 305 7.7659 0.00000 306 7.8338 0.00000 307 7.8654 0.00000 308 7.9441 0.00000 309 7.9587 0.00000 310 8.0310 0.00000 311 8.0551 0.00000 312 8.0579 0.00000 313 8.0695 0.00000 314 8.0908 0.00000 315 8.1124 0.00000 316 8.1957 0.00000 317 8.2388 0.00000 318 8.2437 0.00000 319 8.2657 0.00000 320 8.2793 0.00000 321 8.3473 0.00000 322 8.4081 0.00000 323 8.4240 0.00000 324 8.4400 0.00000 325 8.4785 0.00000 326 8.4820 0.00000 327 8.5287 0.00000 328 8.5892 0.00000 329 8.6068 0.00000 330 8.6117 0.00000 331 8.6132 0.00000 332 8.7580 0.00000 333 8.7771 0.00000 334 8.7871 0.00000 335 8.7888 0.00000 336 8.8078 0.00000 337 8.8465 0.00000 338 8.8842 0.00000 339 8.8883 0.00000 340 8.8969 0.00000 341 8.9178 0.00000 342 8.9586 0.00000 343 8.9621 0.00000 344 8.9838 0.00000 345 9.0694 0.00000 346 9.0968 0.00000 347 9.1114 0.00000 348 9.1169 0.00000 349 9.1179 0.00000 350 9.1320 0.00000 351 9.2281 0.00000 352 9.2498 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9433 2.00000 2 -27.9433 2.00000 3 -27.6723 2.00000 4 -27.6723 2.00000 5 -27.5428 2.00000 6 -27.5428 2.00000 7 -27.5374 2.00000 8 -27.5374 2.00000 9 -23.4161 2.00000 10 -23.4079 2.00000 11 -23.3495 2.00000 12 -23.3443 2.00000 13 -23.1149 2.00000 14 -23.1083 2.00000 15 -23.0532 2.00000 16 -23.0495 2.00000 17 -19.9028 2.00000 18 -19.8654 2.00000 19 -19.8429 2.00000 20 -19.7931 2.00000 21 -19.7702 2.00000 22 -19.7643 2.00000 23 -19.7233 2.00000 24 -19.7224 2.00000 25 -19.6359 2.00000 26 -19.6311 2.00000 27 -19.6239 2.00000 28 -19.6190 2.00000 29 -19.5567 2.00000 30 -19.5479 2.00000 31 -19.5267 2.00000 32 -19.5194 2.00000 33 -19.5149 2.00000 34 -19.4885 2.00000 35 -19.4696 2.00000 36 -19.4666 2.00000 37 -19.2577 2.00000 38 -19.2290 2.00000 39 -19.1978 2.00000 40 -19.1845 2.00000 41 -19.1831 2.00000 42 -19.1738 2.00000 43 -19.1594 2.00000 44 -19.1589 2.00000 45 -19.1289 2.00000 46 -19.1283 2.00000 47 -19.0777 2.00000 48 -19.0761 2.00000 49 -19.0624 2.00000 50 -19.0284 2.00000 51 -18.9688 2.00000 52 -18.9306 2.00000 53 -18.9242 2.00000 54 -18.9067 2.00000 55 -18.8711 2.00000 56 -18.8636 2.00000 57 -18.8513 2.00000 58 -18.8478 2.00000 59 -18.8310 2.00000 60 -18.8184 2.00000 61 -18.7832 2.00000 62 -18.7603 2.00000 63 -13.4000 2.00000 64 -13.3998 2.00000 65 -12.8304 2.00000 66 -12.8303 2.00000 67 -12.7801 2.00000 68 -12.7796 2.00000 69 -12.6818 2.00000 70 -12.6817 2.00000 71 -11.4643 2.00000 72 -11.4639 2.00000 73 -11.4478 2.00000 74 -11.4470 2.00000 75 -11.4208 2.00000 76 -11.4205 2.00000 77 -11.2068 2.00000 78 -11.2067 2.00000 79 -11.1811 2.00000 80 -11.1805 2.00000 81 -11.1671 2.00000 82 -11.1665 2.00000 83 -11.1201 2.00000 84 -11.1199 2.00000 85 -11.0921 2.00000 86 -11.0921 2.00000 87 -11.0598 2.00000 88 -11.0597 2.00000 89 -11.0392 2.00000 90 -11.0390 2.00000 91 -11.0346 2.00000 92 -11.0345 2.00000 93 -11.0224 2.00000 94 -11.0223 2.00000 95 -9.4013 2.00000 96 -9.2071 2.00000 97 -9.1977 2.00000 98 -9.1130 2.00000 99 -9.0143 2.00000 100 -8.9242 2.00000 101 -8.9077 2.00000 102 -8.7420 2.00000 103 -7.9209 2.00000 104 -7.8658 2.00000 105 -7.8502 2.00000 106 -7.6919 2.00000 107 -7.6887 2.00000 108 -7.6348 2.00000 109 -7.6221 2.00000 110 -7.5974 2.00000 111 -7.5660 2.00000 112 -7.5388 2.00000 113 -7.4989 2.00000 114 -7.4265 2.00000 115 -7.4056 2.00000 116 -7.3760 2.00000 117 -7.3652 2.00000 118 -7.3602 2.00000 119 -7.2877 2.00000 120 -7.2863 2.00000 121 -7.2595 2.00000 122 -7.1700 2.00000 123 -7.1594 2.00000 124 -7.0882 2.00000 125 -7.0376 2.00000 126 -6.9093 2.00000 127 -6.8825 2.00000 128 -6.8702 2.00000 129 -6.7453 2.00000 130 -6.7157 2.00000 131 -6.6961 2.00000 132 -6.6575 2.00000 133 -6.5597 2.00000 134 -6.5458 2.00000 135 -6.5184 2.00000 136 -6.5024 2.00000 137 -6.3459 2.00000 138 -6.3003 2.00000 139 -6.2859 2.00000 140 -6.2775 2.00000 141 -6.2572 2.00000 142 -6.1365 2.00000 143 -6.1343 2.00000 144 -6.1267 2.00000 145 -5.9416 2.00000 146 -5.9313 2.00000 147 -5.7321 2.00000 148 -5.7176 2.00000 149 -5.3190 2.00000 150 -5.2607 2.00000 151 -5.1780 2.00000 152 -5.1688 2.00000 153 -4.9122 2.00000 154 -4.9071 2.00000 155 -4.8002 2.00000 156 -4.7540 2.00000 157 -4.7255 2.00000 158 -4.6996 2.00000 159 -4.5571 2.00000 160 -4.5327 2.00000 161 -4.5275 2.00000 162 -4.5042 2.00000 163 -4.4027 2.00000 164 -4.3914 2.00000 165 -4.2881 2.00000 166 -4.2609 2.00000 167 -4.2174 2.00000 168 -4.1889 2.00000 169 -3.8002 2.00000 170 -3.7803 2.00000 171 -3.7314 2.00000 172 -3.5995 2.00000 173 -3.5697 2.00000 174 -3.5654 2.00000 175 -3.4689 2.00000 176 -3.4140 2.00000 177 -3.3734 2.00000 178 -3.3365 2.00000 179 -3.3304 2.00000 180 -3.3297 2.00000 181 -3.3150 2.00000 182 -3.2194 2.00000 183 -3.2089 2.00000 184 -3.2080 2.00000 185 -3.1781 2.00000 186 -3.1636 2.00000 187 -3.1474 2.00000 188 -3.1058 2.00000 189 -3.0977 2.00000 190 -3.0773 2.00000 191 -3.0598 2.00000 192 -3.0303 2.00000 193 -3.0095 2.00000 194 -2.9391 2.00000 195 -2.9159 2.00000 196 -2.9065 2.00000 197 -2.8698 2.00000 198 -2.8331 2.00000 199 -2.7817 2.00000 200 -2.7737 2.00000 201 -2.7157 2.00000 202 -2.7048 2.00000 203 -2.6242 2.00000 204 -2.6176 2.00000 205 -2.5909 2.00000 206 -2.5661 2.00000 207 -2.5429 2.00000 208 -2.5355 2.00000 209 -2.3953 2.00000 210 -2.3667 2.00000 211 -2.2661 2.00000 212 -2.2534 2.00000 213 -2.2067 2.00000 214 -2.2048 2.00000 215 -2.1817 2.00000 216 -2.1569 2.00000 217 -2.1509 2.00000 218 -2.0448 2.00000 219 -2.0129 2.00000 220 -1.9642 2.00000 221 -1.9388 2.00000 222 -1.8976 2.00000 223 -1.8612 2.00000 224 -1.7760 2.00000 225 -1.7572 2.00000 226 -1.7461 2.00000 227 -1.7451 2.00000 228 -1.7342 2.00000 229 -1.5569 2.00000 230 -1.5510 2.00000 231 -1.5234 2.00000 232 -1.5060 2.00000 233 -1.4635 2.00000 234 -1.4608 2.00000 235 -1.4027 2.00000 236 -1.3738 2.00000 237 -1.3055 2.00000 238 -1.2952 2.00000 239 -1.2642 2.00000 240 -1.1931 2.00000 241 -1.1679 2.00000 242 -1.1516 2.00000 243 -1.1446 2.00000 244 -1.1416 2.00000 245 -1.1161 2.00000 246 -1.0990 2.00000 247 -1.0796 2.00000 248 -1.0334 2.00000 249 -1.0213 2.00000 250 -1.0035 2.00000 251 -0.9996 2.00000 252 -0.9783 2.00000 253 -0.9636 2.00000 254 -0.9569 2.00000 255 -0.9465 2.00000 256 -0.9188 2.00000 257 -0.8889 2.00000 258 -0.8748 2.00000 259 -0.8655 2.00000 260 -0.8651 2.00000 261 -0.8455 2.00000 262 -0.8217 2.00000 263 -0.8123 2.00000 264 -0.8041 2.00000 265 -0.7934 2.00000 266 -0.7889 2.00000 267 -0.7748 2.00000 268 -0.7642 2.00000 269 -0.7136 2.00000 270 -0.6992 2.00000 271 -0.6806 2.00000 272 -0.6722 2.00000 273 -0.6303 2.00000 274 -0.6258 2.00000 275 -0.6067 2.00000 276 -0.5643 2.00000 277 -0.5555 2.00000 278 -0.4957 2.00000 279 -0.3379 2.00000 280 -0.3303 2.00000 281 5.4326 0.00000 282 5.6678 0.00000 283 5.8182 0.00000 284 5.8863 0.00000 285 6.4084 0.00000 286 6.4903 0.00000 287 6.6149 0.00000 288 6.7762 0.00000 289 6.7970 0.00000 290 6.9077 0.00000 291 7.0802 0.00000 292 7.0913 0.00000 293 7.2029 0.00000 294 7.2514 0.00000 295 7.3186 0.00000 296 7.3242 0.00000 297 7.3647 0.00000 298 7.4607 0.00000 299 7.5205 0.00000 300 7.5302 0.00000 301 7.5821 0.00000 302 7.6157 0.00000 303 7.6398 0.00000 304 7.7704 0.00000 305 7.8233 0.00000 306 7.8433 0.00000 307 7.9085 0.00000 308 7.9114 0.00000 309 7.9291 0.00000 310 7.9616 0.00000 311 8.0358 0.00000 312 8.0587 0.00000 313 8.0602 0.00000 314 8.1035 0.00000 315 8.1406 0.00000 316 8.1886 0.00000 317 8.2115 0.00000 318 8.2220 0.00000 319 8.2471 0.00000 320 8.2559 0.00000 321 8.3761 0.00000 322 8.3834 0.00000 323 8.3993 0.00000 324 8.4440 0.00000 325 8.4877 0.00000 326 8.4889 0.00000 327 8.5131 0.00000 328 8.5407 0.00000 329 8.5660 0.00000 330 8.5833 0.00000 331 8.6410 0.00000 332 8.6431 0.00000 333 8.6611 0.00000 334 8.7413 0.00000 335 8.7808 0.00000 336 8.7990 0.00000 337 8.8126 0.00000 338 8.8180 0.00000 339 8.8738 0.00000 340 8.9111 0.00000 341 8.9247 0.00000 342 9.0060 0.00000 343 9.0594 0.00000 344 9.0823 0.00000 345 9.0892 0.00000 346 9.1228 0.00000 347 9.1438 0.00000 348 9.1594 0.00000 349 9.1758 0.00000 350 9.1922 0.00000 351 9.2147 0.00000 352 9.2807 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9433 2.00000 2 -27.9433 2.00000 3 -27.6723 2.00000 4 -27.6723 2.00000 5 -27.5429 2.00000 6 -27.5428 2.00000 7 -27.5374 2.00000 8 -27.5373 2.00000 9 -23.4153 2.00000 10 -23.4087 2.00000 11 -23.3504 2.00000 12 -23.3435 2.00000 13 -23.1154 2.00000 14 -23.1078 2.00000 15 -23.0527 2.00000 16 -23.0500 2.00000 17 -19.9031 2.00000 18 -19.8648 2.00000 19 -19.8437 2.00000 20 -19.7893 2.00000 21 -19.7687 2.00000 22 -19.7668 2.00000 23 -19.7280 2.00000 24 -19.7215 2.00000 25 -19.6325 2.00000 26 -19.6319 2.00000 27 -19.6245 2.00000 28 -19.6191 2.00000 29 -19.5555 2.00000 30 -19.5498 2.00000 31 -19.5291 2.00000 32 -19.5154 2.00000 33 -19.5148 2.00000 34 -19.4921 2.00000 35 -19.4702 2.00000 36 -19.4641 2.00000 37 -19.2548 2.00000 38 -19.2300 2.00000 39 -19.2007 2.00000 40 -19.1885 2.00000 41 -19.1832 2.00000 42 -19.1724 2.00000 43 -19.1588 2.00000 44 -19.1584 2.00000 45 -19.1294 2.00000 46 -19.1282 2.00000 47 -19.0814 2.00000 48 -19.0656 2.00000 49 -19.0609 2.00000 50 -19.0328 2.00000 51 -18.9691 2.00000 52 -18.9312 2.00000 53 -18.9244 2.00000 54 -18.9071 2.00000 55 -18.8719 2.00000 56 -18.8625 2.00000 57 -18.8492 2.00000 58 -18.8490 2.00000 59 -18.8319 2.00000 60 -18.8181 2.00000 61 -18.7833 2.00000 62 -18.7604 2.00000 63 -13.4005 2.00000 64 -13.3993 2.00000 65 -12.8327 2.00000 66 -12.8279 2.00000 67 -12.7813 2.00000 68 -12.7783 2.00000 69 -12.6841 2.00000 70 -12.6794 2.00000 71 -11.4642 2.00000 72 -11.4641 2.00000 73 -11.4493 2.00000 74 -11.4456 2.00000 75 -11.4208 2.00000 76 -11.4206 2.00000 77 -11.2077 2.00000 78 -11.2057 2.00000 79 -11.1819 2.00000 80 -11.1784 2.00000 81 -11.1681 2.00000 82 -11.1671 2.00000 83 -11.1256 2.00000 84 -11.1131 2.00000 85 -11.0960 2.00000 86 -11.0900 2.00000 87 -11.0620 2.00000 88 -11.0575 2.00000 89 -11.0414 2.00000 90 -11.0357 2.00000 91 -11.0350 2.00000 92 -11.0349 2.00000 93 -11.0239 2.00000 94 -11.0208 2.00000 95 -9.4010 2.00000 96 -9.2057 2.00000 97 -9.1958 2.00000 98 -9.1056 2.00000 99 -9.0218 2.00000 100 -8.9245 2.00000 101 -8.9147 2.00000 102 -8.7377 2.00000 103 -7.9220 2.00000 104 -7.8643 2.00000 105 -7.8508 2.00000 106 -7.7043 2.00000 107 -7.6761 2.00000 108 -7.6369 2.00000 109 -7.6176 2.00000 110 -7.6026 2.00000 111 -7.5911 2.00000 112 -7.4995 2.00000 113 -7.4954 2.00000 114 -7.4410 2.00000 115 -7.4162 2.00000 116 -7.3909 2.00000 117 -7.3591 2.00000 118 -7.3130 2.00000 119 -7.2910 2.00000 120 -7.2853 2.00000 121 -7.2693 2.00000 122 -7.1914 2.00000 123 -7.1553 2.00000 124 -7.1004 2.00000 125 -7.0266 2.00000 126 -6.9019 2.00000 127 -6.8716 2.00000 128 -6.8619 2.00000 129 -6.7542 2.00000 130 -6.7455 2.00000 131 -6.6871 2.00000 132 -6.6173 2.00000 133 -6.5985 2.00000 134 -6.5948 2.00000 135 -6.5088 2.00000 136 -6.4746 2.00000 137 -6.3177 2.00000 138 -6.2983 2.00000 139 -6.2886 2.00000 140 -6.2820 2.00000 141 -6.2565 2.00000 142 -6.1599 2.00000 143 -6.1337 2.00000 144 -6.1114 2.00000 145 -5.9552 2.00000 146 -5.9150 2.00000 147 -5.7289 2.00000 148 -5.7259 2.00000 149 -5.3138 2.00000 150 -5.2254 2.00000 151 -5.2042 2.00000 152 -5.1750 2.00000 153 -4.9279 2.00000 154 -4.9012 2.00000 155 -4.8014 2.00000 156 -4.7782 2.00000 157 -4.7387 2.00000 158 -4.6356 2.00000 159 -4.5746 2.00000 160 -4.5230 2.00000 161 -4.5172 2.00000 162 -4.5120 2.00000 163 -4.4393 2.00000 164 -4.3840 2.00000 165 -4.2823 2.00000 166 -4.2686 2.00000 167 -4.2142 2.00000 168 -4.1959 2.00000 169 -3.7929 2.00000 170 -3.7793 2.00000 171 -3.7459 2.00000 172 -3.5936 2.00000 173 -3.5930 2.00000 174 -3.5330 2.00000 175 -3.4505 2.00000 176 -3.3971 2.00000 177 -3.3682 2.00000 178 -3.3645 2.00000 179 -3.3328 2.00000 180 -3.3218 2.00000 181 -3.3045 2.00000 182 -3.2507 2.00000 183 -3.2220 2.00000 184 -3.1938 2.00000 185 -3.1552 2.00000 186 -3.1527 2.00000 187 -3.1495 2.00000 188 -3.1165 2.00000 189 -3.0822 2.00000 190 -3.0711 2.00000 191 -3.0639 2.00000 192 -3.0305 2.00000 193 -3.0063 2.00000 194 -2.9481 2.00000 195 -2.9339 2.00000 196 -2.9334 2.00000 197 -2.8706 2.00000 198 -2.8079 2.00000 199 -2.7972 2.00000 200 -2.7626 2.00000 201 -2.7054 2.00000 202 -2.6904 2.00000 203 -2.6216 2.00000 204 -2.6163 2.00000 205 -2.6005 2.00000 206 -2.5530 2.00000 207 -2.5400 2.00000 208 -2.5313 2.00000 209 -2.4336 2.00000 210 -2.3511 2.00000 211 -2.2691 2.00000 212 -2.2311 2.00000 213 -2.2282 2.00000 214 -2.1914 2.00000 215 -2.1823 2.00000 216 -2.1591 2.00000 217 -2.1524 2.00000 218 -2.0553 2.00000 219 -2.0062 2.00000 220 -1.9713 2.00000 221 -1.9374 2.00000 222 -1.9063 2.00000 223 -1.8635 2.00000 224 -1.7727 2.00000 225 -1.7692 2.00000 226 -1.7541 2.00000 227 -1.7479 2.00000 228 -1.7350 2.00000 229 -1.5499 2.00000 230 -1.5485 2.00000 231 -1.5278 2.00000 232 -1.5033 2.00000 233 -1.4583 2.00000 234 -1.4477 2.00000 235 -1.3917 2.00000 236 -1.3747 2.00000 237 -1.2964 2.00000 238 -1.2938 2.00000 239 -1.2569 2.00000 240 -1.2266 2.00000 241 -1.1838 2.00000 242 -1.1822 2.00000 243 -1.1508 2.00000 244 -1.1399 2.00000 245 -1.1201 2.00000 246 -1.1187 2.00000 247 -1.0451 2.00000 248 -1.0439 2.00000 249 -1.0181 2.00000 250 -1.0010 2.00000 251 -0.9951 2.00000 252 -0.9559 2.00000 253 -0.9524 2.00000 254 -0.9218 2.00000 255 -0.9181 2.00000 256 -0.9101 2.00000 257 -0.8980 2.00000 258 -0.8946 2.00000 259 -0.8829 2.00000 260 -0.8604 2.00000 261 -0.8596 2.00000 262 -0.8295 2.00000 263 -0.8292 2.00000 264 -0.8037 2.00000 265 -0.7971 2.00000 266 -0.7880 2.00000 267 -0.7614 2.00000 268 -0.7370 2.00000 269 -0.7183 2.00000 270 -0.7088 2.00000 271 -0.6837 2.00000 272 -0.6480 2.00000 273 -0.6348 2.00000 274 -0.6344 2.00000 275 -0.6251 2.00000 276 -0.5893 2.00000 277 -0.5452 2.00000 278 -0.4912 2.00000 279 -0.3329 2.00000 280 -0.3271 2.00000 281 5.5251 0.00000 282 5.6895 0.00000 283 5.9534 0.00000 284 6.0140 0.00000 285 6.0627 0.00000 286 6.2080 0.00000 287 6.4255 0.00000 288 6.6966 0.00000 289 6.9803 0.00000 290 7.0143 0.00000 291 7.1889 0.00000 292 7.2002 0.00000 293 7.2232 0.00000 294 7.3337 0.00000 295 7.3367 0.00000 296 7.3635 0.00000 297 7.3932 0.00000 298 7.4043 0.00000 299 7.4494 0.00000 300 7.5872 0.00000 301 7.5893 0.00000 302 7.6627 0.00000 303 7.7639 0.00000 304 7.7775 0.00000 305 7.7905 0.00000 306 7.8409 0.00000 307 7.8520 0.00000 308 7.8877 0.00000 309 7.9357 0.00000 310 7.9886 0.00000 311 8.0033 0.00000 312 8.0809 0.00000 313 8.0932 0.00000 314 8.1320 0.00000 315 8.1477 0.00000 316 8.1488 0.00000 317 8.1739 0.00000 318 8.2447 0.00000 319 8.2660 0.00000 320 8.2670 0.00000 321 8.3200 0.00000 322 8.3585 0.00000 323 8.3867 0.00000 324 8.4074 0.00000 325 8.4214 0.00000 326 8.4458 0.00000 327 8.4741 0.00000 328 8.5521 0.00000 329 8.5574 0.00000 330 8.5730 0.00000 331 8.6182 0.00000 332 8.6240 0.00000 333 8.6985 0.00000 334 8.7415 0.00000 335 8.7834 0.00000 336 8.7835 0.00000 337 8.8202 0.00000 338 8.8577 0.00000 339 8.8751 0.00000 340 8.8942 0.00000 341 8.9203 0.00000 342 8.9254 0.00000 343 8.9539 0.00000 344 9.0715 0.00000 345 9.0766 0.00000 346 9.1392 0.00000 347 9.1709 0.00000 348 9.2375 0.00000 349 9.2591 0.00000 350 9.2854 0.00000 351 9.2917 0.00000 352 9.2938 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.162 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.162 -2.167 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.714 0.000 -0.000 -16.468 0.000 -0.000 -0.001 -0.001 0.000 -16.717 0.002 0.000 -16.472 0.002 -0.001 -0.002 -0.000 0.002 -16.716 -0.000 0.002 -16.471 0.000 0.000 -16.468 0.000 -0.000 -16.220 0.000 -0.000 -0.001 -0.001 0.000 -16.472 0.002 0.000 -16.222 0.001 -0.001 -0.002 -0.000 0.002 -16.471 -0.000 0.001 -16.222 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.029 0.000 0.018 0.029 0.000 0.000 0.001 -0.001 0.001 -0.006 0.227 0.000 0.093 0.028 0.000 -0.081 -0.012 0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 3.463 0.000 0.000 -1.430 0.000 0.000 0.037 0.010 0.000 0.000 0.000 -0.018 0.093 0.000 3.272 0.015 0.000 -1.278 -0.002 0.000 0.000 0.035 -0.013 -0.006 -0.029 0.028 0.000 0.015 3.296 0.000 -0.002 -1.293 0.000 0.000 -0.020 -0.009 -0.008 0.000 0.000 -1.430 0.000 0.000 1.408 0.000 0.000 -0.029 -0.009 0.000 0.000 0.000 0.018 -0.081 0.000 -1.278 -0.002 0.000 1.294 -0.011 0.000 0.000 -0.029 0.014 0.006 0.029 -0.012 0.000 -0.002 -1.293 0.000 -0.011 1.300 0.000 0.000 0.016 0.009 0.009 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.001 0.000 0.035 -0.020 0.000 -0.029 0.016 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.000 0.000 -0.013 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.006 -0.008 0.000 0.006 0.009 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3002733 Edisp (eV): -12.76865 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.12452 1163.12452 1163.12452 Ewald -5506.68924 -8349.69782 -7273.13991 0.00000 -0.00000 370.36122 Hartree 5762.50649 3861.29204 4343.17752 0.00003 0.00004 246.65526 E(xc) -2509.45736 -2513.83921 -2510.43561 0.00014 0.00003 1.21971 Local -8552.74250 -4012.95646 -5362.70812 0.00169 -0.00006 -595.33861 n-local -687.65761 -696.68383 -687.71706 -0.01468 -0.00062 -2.00434 augment 157.36674 170.28089 155.75532 -0.00060 -0.00004 -0.46248 Kinetic 10185.78338 10392.26264 10184.34004 0.06435 0.00154 -21.00881 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.94012 -15.01863 -13.72089 -0.00000 0.00000 0.37735 ------------------------------------------------------------------------------------- Total -1.70570 -1.23587 -1.32419 0.00000 0.00000 -0.20070 in kB -1.84084 -1.33378 -1.42910 0.00000 0.00000 -0.21660 external pressure = -1.53 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.56 direct lattice vectors reciprocal lattice vectors 19.770968396 0.000000000 -0.071304121 0.050595646 -0.062681311 0.004556832 9.885484198 7.976859292 -0.035652060 0.000000000 0.125362622 0.000000000 -0.848066759 0.000000000 9.416297086 0.000383131 0.000000000 0.106233365 length of vectors 19.771096975 12.702533332 9.454409978 0.080682284 0.125362622 0.106234055 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.167E-04 0.466E+02 0.129E+03 -.151E-10 -.472E+02 0.681E+00 0.000E+00 0.515E+00 -.225E-02 -.172E-06 0.286E-02 0.130E+03 -.167E-04 -.466E+02 -.129E+03 0.170E-10 0.472E+02 -.681E+00 0.000E+00 -.515E+00 0.225E-02 0.172E-06 -.286E-02 -.133E+03 -.351E-05 0.595E+02 0.133E+03 0.347E-11 -.595E+02 0.457E+00 0.000E+00 -.305E-01 0.557E-02 0.738E-06 0.165E-02 0.133E+03 0.351E-05 -.595E+02 -.133E+03 -.158E-11 0.595E+02 -.457E+00 0.000E+00 0.305E-01 -.557E-02 -.738E-06 -.165E-02 -.386E+02 -.765E+02 -.653E+02 0.381E+02 0.759E+02 0.659E+02 0.426E+00 0.586E+00 -.442E+00 -.128E-02 0.389E-02 -.561E-02 0.386E+02 -.765E+02 0.653E+02 -.381E+02 0.759E+02 -.659E+02 -.426E+00 0.586E+00 0.442E+00 0.128E-02 0.389E-02 0.561E-02 0.386E+02 0.765E+02 0.653E+02 -.381E+02 -.759E+02 -.659E+02 -.426E+00 -.586E+00 0.442E+00 0.128E-02 -.389E-02 0.561E-02 -.386E+02 0.765E+02 -.653E+02 0.381E+02 -.759E+02 0.659E+02 0.426E+00 -.586E+00 -.442E+00 -.128E-02 -.389E-02 -.561E-02 -.697E-12 0.905E-14 -.221E-11 0.414E-12 0.240E-12 -.139E-11 0.126E-28 0.000E+00 -.202E-27 0.336E-14 0.175E-12 -.321E-12 -.357E-14 0.132E-12 0.119E-13 -.847E-13 0.156E-12 -.318E-13 0.631E-29 0.000E+00 0.000E+00 -.596E-13 0.323E-13 -.372E-12 -.704E-13 -.842E-14 -.193E-13 0.263E-11 0.288E-11 0.101E-11 0.000E+00 0.000E+00 0.000E+00 0.213E-13 0.862E-14 0.182E-13 -.572E-12 -.400E-12 0.189E-11 0.241E-11 -.272E-11 0.169E-11 -.189E-28 0.000E+00 -.101E-27 0.717E-13 -.181E-13 -.893E-13 -.120E+01 0.131E+01 0.170E+01 0.114E+01 -.125E+01 -.199E+01 0.642E-01 -.568E-01 0.278E+00 -.393E-03 0.621E-03 0.203E-02 0.120E+01 0.131E+01 -.170E+01 -.114E+01 -.125E+01 0.199E+01 -.642E-01 -.568E-01 -.278E+00 0.393E-03 0.621E-03 -.203E-02 0.120E+01 -.131E+01 -.170E+01 -.114E+01 0.125E+01 0.199E+01 -.642E-01 0.568E-01 -.278E+00 0.393E-03 -.621E-03 -.203E-02 -.120E+01 -.131E+01 0.170E+01 0.114E+01 0.125E+01 -.199E+01 0.642E-01 0.568E-01 0.278E+00 -.393E-03 -.621E-03 0.203E-02 -.542E+02 0.121E+01 -.284E+01 0.532E+02 -.293E+01 0.344E+01 0.104E+01 0.169E+01 -.649E+00 -.357E-03 0.134E-02 0.186E-02 0.542E+02 0.121E+01 0.284E+01 -.532E+02 -.293E+01 -.344E+01 -.104E+01 0.169E+01 0.649E+00 0.357E-03 0.134E-02 -.186E-02 0.542E+02 -.121E+01 0.284E+01 -.532E+02 0.293E+01 -.344E+01 -.104E+01 -.169E+01 0.649E+00 0.357E-03 -.134E-02 -.186E-02 -.542E+02 -.121E+01 -.284E+01 0.532E+02 0.293E+01 0.344E+01 0.104E+01 -.169E+01 -.649E+00 -.357E-03 -.134E-02 0.186E-02 0.518E+02 0.411E+01 0.102E+02 -.543E+02 -.266E+01 -.103E+02 0.254E+01 -.136E+01 0.859E-01 -.192E-02 -.236E-04 0.508E-04 -.518E+02 0.411E+01 -.102E+02 0.543E+02 -.266E+01 0.103E+02 -.254E+01 -.136E+01 -.859E-01 0.192E-02 -.234E-04 -.507E-04 -.518E+02 -.411E+01 -.102E+02 0.543E+02 0.266E+01 0.103E+02 -.254E+01 0.136E+01 -.859E-01 0.192E-02 0.236E-04 -.508E-04 0.518E+02 -.411E+01 0.102E+02 -.543E+02 0.266E+01 -.103E+02 0.254E+01 0.136E+01 0.859E-01 -.192E-02 0.234E-04 0.507E-04 0.119E+02 -.658E-05 -.503E+02 -.123E+02 0.114E-10 0.505E+02 0.333E+00 0.000E+00 -.254E+00 0.270E-02 0.330E-06 0.477E-02 -.119E+02 0.658E-05 0.503E+02 0.123E+02 -.112E-10 -.505E+02 -.333E+00 0.000E+00 0.254E+00 -.270E-02 -.330E-06 -.477E-02 0.334E+02 -.801E-05 0.689E+02 -.339E+02 0.465E-11 -.694E+02 0.602E+00 0.000E+00 0.568E+00 0.377E-03 0.847E-07 -.114E-02 -.334E+02 0.801E-05 -.689E+02 0.339E+02 -.200E-11 0.694E+02 -.602E+00 0.000E+00 -.568E+00 -.377E-03 -.847E-07 0.114E-02 0.154E+02 -.768E+02 0.297E+02 -.157E+02 0.770E+02 -.301E+02 0.320E+00 -.670E-01 0.294E+00 0.437E-03 0.688E-03 0.974E-03 -.154E+02 -.768E+02 -.297E+02 0.157E+02 0.770E+02 0.301E+02 -.320E+00 -.670E-01 -.294E+00 -.436E-03 0.688E-03 -.974E-03 -.154E+02 0.768E+02 -.297E+02 0.157E+02 -.770E+02 0.301E+02 -.320E+00 0.670E-01 -.294E+00 -.437E-03 -.688E-03 -.974E-03 0.154E+02 0.768E+02 0.297E+02 -.157E+02 -.770E+02 -.301E+02 0.320E+00 0.670E-01 0.294E+00 0.436E-03 -.688E-03 0.974E-03 0.228E+02 -.215E+03 0.967E+02 -.333E+02 0.251E+03 -.116E+03 0.107E+02 -.355E+02 0.192E+02 0.128E-02 -.102E-02 -.273E-02 -.228E+02 -.215E+03 -.967E+02 0.333E+02 0.251E+03 0.116E+03 -.107E+02 -.355E+02 -.192E+02 -.128E-02 -.102E-02 0.273E-02 -.228E+02 0.215E+03 -.967E+02 0.333E+02 -.251E+03 0.116E+03 -.107E+02 0.355E+02 -.192E+02 -.128E-02 0.102E-02 0.273E-02 0.228E+02 0.215E+03 0.967E+02 -.333E+02 -.251E+03 -.116E+03 0.107E+02 0.355E+02 0.192E+02 0.128E-02 0.102E-02 -.273E-02 0.901E+01 0.228E+03 0.109E+03 -.174E+02 -.265E+03 -.131E+03 0.843E+01 0.367E+02 0.214E+02 -.259E-02 -.143E-02 0.632E-02 -.901E+01 0.228E+03 -.109E+03 0.174E+02 -.265E+03 0.131E+03 -.843E+01 0.367E+02 -.214E+02 0.259E-02 -.143E-02 -.632E-02 -.901E+01 -.228E+03 -.109E+03 0.174E+02 0.265E+03 0.131E+03 -.843E+01 -.367E+02 -.214E+02 0.259E-02 0.143E-02 -.632E-02 0.901E+01 -.228E+03 0.109E+03 -.174E+02 0.265E+03 -.131E+03 0.843E+01 -.367E+02 0.214E+02 -.259E-02 0.143E-02 0.632E-02 0.357E+02 0.495E+01 -.232E+03 -.502E+02 -.545E+01 0.273E+03 0.145E+02 0.483E+00 -.412E+02 0.109E-02 0.311E-02 -.484E-02 -.357E+02 0.495E+01 0.232E+03 0.502E+02 -.545E+01 -.273E+03 -.145E+02 0.483E+00 0.412E+02 -.109E-02 0.311E-02 0.484E-02 -.357E+02 -.495E+01 0.232E+03 0.502E+02 0.545E+01 -.273E+03 -.145E+02 -.483E+00 0.412E+02 -.109E-02 -.311E-02 0.484E-02 0.357E+02 -.495E+01 -.232E+03 -.502E+02 0.545E+01 0.273E+03 0.145E+02 -.483E+00 -.412E+02 0.109E-02 -.311E-02 -.484E-02 -.120E+02 -.198E+03 0.108E+03 0.352E+01 0.232E+03 -.126E+03 0.859E+01 -.339E+02 0.181E+02 -.208E-02 0.319E-02 0.342E-02 0.120E+02 -.198E+03 -.108E+03 -.352E+01 0.232E+03 0.126E+03 -.859E+01 -.339E+02 -.181E+02 0.208E-02 0.319E-02 -.342E-02 0.120E+02 0.198E+03 -.108E+03 -.352E+01 -.232E+03 0.126E+03 -.859E+01 0.339E+02 -.181E+02 0.208E-02 -.319E-02 -.342E-02 -.120E+02 0.198E+03 0.108E+03 0.352E+01 -.232E+03 -.126E+03 0.859E+01 0.339E+02 0.181E+02 -.208E-02 -.319E-02 0.342E-02 0.137E+02 0.196E+03 0.106E+03 -.246E+02 -.228E+03 -.123E+03 0.109E+02 0.320E+02 0.171E+02 0.335E-02 -.155E-02 0.125E-02 -.137E+02 0.196E+03 -.106E+03 0.246E+02 -.228E+03 0.123E+03 -.109E+02 0.320E+02 -.171E+02 -.335E-02 -.155E-02 -.125E-02 -.137E+02 -.196E+03 -.106E+03 0.246E+02 0.228E+03 0.123E+03 -.109E+02 -.320E+02 -.171E+02 -.335E-02 0.155E-02 -.125E-02 0.137E+02 -.196E+03 0.106E+03 -.246E+02 0.228E+03 -.123E+03 0.109E+02 -.320E+02 0.171E+02 0.335E-02 0.155E-02 0.125E-02 0.255E+02 0.136E+01 -.221E+03 -.379E+02 -.686E+00 0.260E+03 0.124E+02 -.684E+00 -.393E+02 0.222E-02 -.192E-03 0.683E-02 -.255E+02 0.136E+01 0.221E+03 0.379E+02 -.686E+00 -.260E+03 -.124E+02 -.684E+00 0.393E+02 -.222E-02 -.192E-03 -.683E-02 -.255E+02 -.136E+01 0.221E+03 0.379E+02 0.686E+00 -.260E+03 -.124E+02 0.684E+00 0.393E+02 -.222E-02 0.192E-03 -.683E-02 0.255E+02 -.136E+01 -.221E+03 -.379E+02 0.686E+00 0.260E+03 0.124E+02 0.684E+00 -.393E+02 0.222E-02 0.192E-03 0.683E-02 -.247E+03 -.477E+02 -.120E+02 0.287E+03 0.541E+02 0.158E+02 -.404E+02 -.632E+01 -.377E+01 0.307E-03 0.178E-02 -.454E-02 0.247E+03 -.477E+02 0.120E+02 -.287E+03 0.541E+02 -.158E+02 0.404E+02 -.632E+01 0.377E+01 -.307E-03 0.178E-02 0.454E-02 0.247E+03 0.477E+02 0.120E+02 -.287E+03 -.541E+02 -.158E+02 0.404E+02 0.632E+01 0.377E+01 -.307E-03 -.178E-02 0.454E-02 -.247E+03 0.477E+02 -.120E+02 0.287E+03 -.541E+02 0.158E+02 -.404E+02 0.632E+01 -.377E+01 0.307E-03 -.178E-02 -.454E-02 -.275E+03 0.193E+02 -.835E-01 0.322E+03 -.208E+02 0.648E+00 -.473E+02 0.155E+01 -.622E+00 0.402E-02 -.345E-03 0.354E-02 0.275E+03 0.193E+02 0.835E-01 -.322E+03 -.208E+02 -.648E+00 0.473E+02 0.155E+01 0.622E+00 -.402E-02 -.345E-03 -.354E-02 0.275E+03 -.193E+02 0.835E-01 -.322E+03 0.208E+02 -.648E+00 0.473E+02 -.155E+01 0.622E+00 -.402E-02 0.345E-03 -.354E-02 -.275E+03 -.193E+02 -.835E-01 0.322E+03 0.208E+02 0.648E+00 -.473E+02 -.155E+01 -.622E+00 0.402E-02 0.345E-03 0.354E-02 -.690E+01 -.252E-05 -.117E+03 -.853E+01 0.737E-11 0.850E+02 0.153E+02 0.000E+00 0.317E+02 -.106E-01 0.471E-06 0.130E-01 0.690E+01 0.252E-05 0.117E+03 0.853E+01 -.425E-11 -.850E+02 -.153E+02 0.000E+00 -.317E+02 0.106E-01 -.471E-06 -.130E-01 -.371E+00 0.627E-05 -.102E+03 -.392E+01 0.567E-11 0.690E+02 0.428E+01 0.271E-19 0.331E+02 0.376E-02 -.386E-06 -.599E-02 0.371E+00 -.627E-05 0.102E+03 0.392E+01 -.459E-11 -.690E+02 -.428E+01 -.271E-19 -.331E+02 -.376E-02 0.386E-06 0.599E-02 0.220E+02 0.518E+02 -.132E+01 -.275E+02 -.192E+02 -.750E+01 0.554E+01 -.326E+02 0.889E+01 -.100E-02 0.450E-02 0.218E-02 -.220E+02 0.518E+02 0.132E+01 0.275E+02 -.192E+02 0.750E+01 -.554E+01 -.326E+02 -.889E+01 0.100E-02 0.450E-02 -.218E-02 -.220E+02 -.518E+02 0.132E+01 0.275E+02 0.192E+02 0.750E+01 -.554E+01 0.326E+02 -.889E+01 0.100E-02 -.450E-02 -.218E-02 0.220E+02 -.518E+02 -.132E+01 -.275E+02 0.192E+02 -.750E+01 0.554E+01 0.326E+02 0.889E+01 -.100E-02 -.450E-02 0.218E-02 0.192E+02 -.110E+03 0.134E+03 -.560E+02 0.104E+03 -.150E+03 0.369E+02 0.611E+01 0.155E+02 -.646E-02 0.203E-03 0.666E-02 -.192E+02 -.110E+03 -.134E+03 0.560E+02 0.104E+03 0.150E+03 -.369E+02 0.611E+01 -.155E+02 0.646E-02 0.203E-03 -.666E-02 -.192E+02 0.110E+03 -.134E+03 0.560E+02 -.104E+03 0.150E+03 -.369E+02 -.611E+01 -.155E+02 0.646E-02 -.203E-03 -.666E-02 0.192E+02 0.110E+03 0.134E+03 -.560E+02 -.104E+03 -.150E+03 0.369E+02 -.611E+01 0.155E+02 -.646E-02 -.203E-03 0.666E-02 0.240E+02 0.107E+03 0.975E+02 -.603E+02 -.945E+02 -.984E+02 0.364E+02 -.129E+02 0.890E+00 0.494E-02 0.343E-02 -.132E-01 -.240E+02 0.107E+03 -.975E+02 0.603E+02 -.945E+02 0.984E+02 -.364E+02 -.129E+02 -.890E+00 -.494E-02 0.343E-02 0.132E-01 -.240E+02 -.107E+03 -.975E+02 0.603E+02 0.945E+02 0.984E+02 -.364E+02 0.129E+02 -.890E+00 -.494E-02 -.343E-02 0.132E-01 0.240E+02 -.107E+03 0.975E+02 -.603E+02 0.945E+02 -.984E+02 0.364E+02 0.129E+02 0.890E+00 0.494E-02 -.343E-02 -.132E-01 -.212E+02 0.336E+02 -.262E+02 0.434E+02 -.122E+02 0.384E+02 -.222E+02 -.215E+02 -.123E+02 0.335E-02 -.268E-02 0.609E-02 0.212E+02 0.336E+02 0.262E+02 -.434E+02 -.122E+02 -.384E+02 0.222E+02 -.215E+02 0.123E+02 -.335E-02 -.268E-02 -.609E-02 0.212E+02 -.336E+02 0.262E+02 -.434E+02 0.122E+02 -.384E+02 0.222E+02 0.215E+02 0.123E+02 -.335E-02 0.268E-02 -.609E-02 -.212E+02 -.336E+02 -.262E+02 0.434E+02 0.122E+02 0.384E+02 -.222E+02 0.215E+02 -.123E+02 0.335E-02 0.268E-02 0.609E-02 0.306E+02 0.116E-04 -.522E+02 -.586E+02 -.670E-12 0.294E+02 0.279E+02 0.136E-19 0.228E+02 0.420E-02 -.506E-06 -.104E-01 -.306E+02 -.116E-04 0.522E+02 0.586E+02 0.160E-11 -.294E+02 -.279E+02 -.136E-19 -.228E+02 -.420E-02 0.506E-06 0.104E-01 -.736E+02 0.788E-05 -.328E+02 0.816E+02 0.109E-11 0.340E+02 -.795E+01 0.000E+00 -.113E+01 0.449E-03 0.342E-07 0.135E-02 0.736E+02 -.788E-05 0.328E+02 -.816E+02 -.955E-12 -.340E+02 0.795E+01 0.000E+00 0.113E+01 -.449E-03 -.342E-07 -.135E-02 0.296E+02 -.169E-05 -.923E+02 -.332E+02 0.209E-11 0.998E+02 0.375E+01 0.000E+00 -.750E+01 -.205E-03 0.834E-07 0.853E-03 -.296E+02 0.169E-05 0.923E+02 0.332E+02 -.470E-12 -.998E+02 -.375E+01 0.000E+00 0.750E+01 0.205E-03 -.834E-07 -.853E-03 -.535E+02 -.201E-05 -.372E+02 0.602E+02 0.316E-12 0.401E+02 -.674E+01 0.000E+00 -.286E+01 0.329E-03 -.503E-07 -.741E-03 0.535E+02 0.201E-05 0.372E+02 -.602E+02 -.229E-12 -.401E+02 0.674E+01 0.000E+00 0.286E+01 -.329E-03 0.503E-07 0.741E-03 0.477E+02 0.156E-05 -.880E+02 -.529E+02 0.927E-12 0.947E+02 0.512E+01 0.847E-21 -.667E+01 0.533E-03 -.639E-07 -.781E-03 -.477E+02 -.156E-05 0.880E+02 0.529E+02 -.762E-12 -.947E+02 -.512E+01 -.847E-21 0.667E+01 -.533E-03 0.639E-07 0.781E-03 -.353E+02 0.287E+02 -.482E+02 0.396E+02 -.308E+02 0.533E+02 -.434E+01 0.205E+01 -.514E+01 -.970E-04 0.240E-03 -.543E-03 0.353E+02 0.287E+02 0.482E+02 -.396E+02 -.308E+02 -.533E+02 0.434E+01 0.205E+01 0.514E+01 0.970E-04 0.240E-03 0.543E-03 0.353E+02 -.287E+02 0.482E+02 -.396E+02 0.308E+02 -.533E+02 0.434E+01 -.205E+01 0.514E+01 0.970E-04 -.240E-03 0.543E-03 -.353E+02 -.287E+02 -.482E+02 0.396E+02 0.308E+02 0.533E+02 -.434E+01 -.205E+01 -.514E+01 -.970E-04 -.240E-03 -.543E-03 0.393E+02 0.648E+02 0.221E+02 -.434E+02 -.708E+02 -.242E+02 0.408E+01 0.604E+01 0.215E+01 -.226E-03 -.114E-03 -.476E-03 -.393E+02 0.648E+02 -.221E+02 0.434E+02 -.708E+02 0.242E+02 -.408E+01 0.604E+01 -.215E+01 0.226E-03 -.114E-03 0.476E-03 -.393E+02 -.648E+02 -.221E+02 0.434E+02 0.708E+02 0.242E+02 -.408E+01 -.604E+01 -.215E+01 0.226E-03 0.114E-03 0.476E-03 0.393E+02 -.648E+02 0.221E+02 -.434E+02 0.708E+02 -.242E+02 0.408E+01 -.604E+01 0.215E+01 -.226E-03 0.114E-03 -.476E-03 -.615E+02 -.168E+02 0.479E+02 0.681E+02 0.161E+02 -.518E+02 -.674E+01 0.714E+00 0.404E+01 0.316E-03 0.381E-03 0.156E-03 0.615E+02 -.168E+02 -.479E+02 -.681E+02 0.161E+02 0.518E+02 0.674E+01 0.714E+00 -.404E+01 -.316E-03 0.381E-03 -.156E-03 0.615E+02 0.168E+02 -.479E+02 -.681E+02 -.161E+02 0.518E+02 0.674E+01 -.714E+00 -.404E+01 -.316E-03 -.381E-03 -.156E-03 -.615E+02 0.168E+02 0.479E+02 0.681E+02 -.161E+02 -.518E+02 -.674E+01 -.714E+00 0.404E+01 0.316E-03 -.381E-03 0.156E-03 -.251E+02 -.472E+02 -.244E+02 0.269E+02 0.509E+02 0.311E+02 -.187E+01 -.370E+01 -.668E+01 -.484E-03 0.371E-03 0.119E-02 0.251E+02 -.472E+02 0.244E+02 -.269E+02 0.509E+02 -.311E+02 0.187E+01 -.370E+01 0.668E+01 0.484E-03 0.371E-03 -.119E-02 0.251E+02 0.472E+02 0.244E+02 -.269E+02 -.509E+02 -.311E+02 0.187E+01 0.370E+01 0.668E+01 0.484E-03 -.371E-03 -.119E-02 -.251E+02 0.472E+02 -.244E+02 0.269E+02 -.509E+02 0.311E+02 -.187E+01 0.370E+01 -.668E+01 -.484E-03 -.371E-03 0.119E-02 -.490E+02 0.262E+02 0.651E+02 0.542E+02 -.263E+02 -.716E+02 -.523E+01 0.141E+00 0.652E+01 -.188E-03 -.893E-04 -.427E-03 0.490E+02 0.262E+02 -.651E+02 -.542E+02 -.263E+02 0.716E+02 0.523E+01 0.141E+00 -.652E+01 0.188E-03 -.893E-04 0.427E-03 0.490E+02 -.262E+02 -.651E+02 -.542E+02 0.263E+02 0.716E+02 0.523E+01 -.141E+00 -.652E+01 0.188E-03 0.893E-04 0.427E-03 -.490E+02 -.262E+02 0.651E+02 0.542E+02 0.263E+02 -.716E+02 -.523E+01 -.141E+00 0.652E+01 -.188E-03 0.893E-04 -.427E-03 -.328E+02 0.537E+02 -.234E+02 0.357E+02 -.580E+02 0.293E+02 -.299E+01 0.434E+01 -.600E+01 0.309E-03 -.342E-03 -.133E-02 0.328E+02 0.537E+02 0.234E+02 -.357E+02 -.580E+02 -.293E+02 0.299E+01 0.434E+01 0.600E+01 -.309E-03 -.342E-03 0.133E-02 0.328E+02 -.537E+02 0.234E+02 -.357E+02 0.580E+02 -.293E+02 0.299E+01 -.434E+01 0.600E+01 -.309E-03 0.342E-03 0.133E-02 -.328E+02 -.537E+02 -.234E+02 0.357E+02 0.580E+02 0.293E+02 -.299E+01 -.434E+01 -.600E+01 0.309E-03 0.342E-03 -.133E-02 -.357E+00 0.806E+02 -.354E+01 0.796E+00 -.882E+02 0.300E+01 -.468E+00 0.766E+01 0.515E+00 0.463E-03 -.116E-03 0.711E-03 0.357E+00 0.806E+02 0.354E+01 -.796E+00 -.882E+02 -.300E+01 0.468E+00 0.766E+01 -.515E+00 -.463E-03 -.116E-03 -.711E-03 0.357E+00 -.806E+02 0.354E+01 -.796E+00 0.882E+02 -.300E+01 0.468E+00 -.766E+01 -.515E+00 -.463E-03 0.116E-03 -.711E-03 -.357E+00 -.806E+02 -.354E+01 0.796E+00 0.882E+02 0.300E+01 -.468E+00 -.766E+01 0.515E+00 0.463E-03 0.116E-03 0.711E-03 0.445E+02 -.132E+02 0.218E+02 -.512E+02 0.151E+02 -.255E+02 0.669E+01 -.197E+01 0.376E+01 0.386E-03 -.185E-04 0.968E-03 -.445E+02 -.132E+02 -.218E+02 0.512E+02 0.151E+02 0.255E+02 -.669E+01 -.197E+01 -.376E+01 -.386E-03 -.184E-04 -.968E-03 -.445E+02 0.132E+02 -.218E+02 0.512E+02 -.151E+02 0.255E+02 -.669E+01 0.197E+01 -.376E+01 -.386E-03 0.185E-04 -.968E-03 0.445E+02 0.132E+02 0.218E+02 -.512E+02 -.151E+02 -.255E+02 0.669E+01 0.197E+01 0.376E+01 0.386E-03 0.184E-04 0.968E-03 -.601E+02 0.399E-05 0.148E+02 0.673E+02 -.109E-11 -.172E+02 -.712E+01 -.169E-20 0.239E+01 -.656E-03 -.897E-07 -.745E-03 0.601E+02 -.399E-05 -.148E+02 -.673E+02 0.120E-11 0.172E+02 0.712E+01 0.169E-20 -.239E+01 0.656E-03 0.897E-07 0.745E-03 0.131E+02 0.940E-06 -.793E+02 -.135E+02 -.875E-13 0.874E+02 0.465E+00 0.424E-21 -.806E+01 0.153E-03 -.798E-07 -.642E-03 -.131E+02 -.940E-06 0.793E+02 0.135E+02 0.102E-11 -.874E+02 -.465E+00 -.424E-21 0.806E+01 -.153E-03 0.798E-07 0.642E-03 ----------------------------------------------------------------------------------------------- -.223E-09 -.144E-09 0.910E-10 -.782E-13 -.367E-12 -.696E-12 0.150E-13 -.533E-14 -.213E-13 -.347E-11 -.433E-11 -.142E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41055 0.00000 3.92047 0.010690 0.000000 0.020520 5.51235 0.00000 5.42453 -0.010690 0.000000 -0.020520 2.97240 0.00000 8.69758 0.016402 0.000000 -0.012933 15.95050 0.00000 0.64741 -0.016402 0.000000 0.012933 22.89915 4.96685 7.83741 0.007239 -0.026101 0.014142 15.79472 4.96685 1.43628 -0.007239 -0.026101 -0.014142 5.90924 3.01001 1.47193 -0.007239 0.026101 -0.014142 13.01367 3.01001 7.87306 0.007239 0.026101 0.014142 9.46145 0.00000 4.67250 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51871 3.98843 4.69032 -0.000000 0.000000 0.000000 14.40419 3.98843 4.65467 -0.000000 0.000000 0.000000 19.58899 4.00675 2.25098 0.003225 -0.008956 -0.007643 19.10488 4.00675 7.02271 -0.003225 -0.008956 0.007643 9.21939 3.97011 7.05836 -0.003225 0.008956 0.007643 9.70351 3.97011 2.28663 0.003225 0.008956 -0.007643 21.23654 5.27047 4.76970 -0.029504 -0.033388 -0.029578 17.45733 5.27047 4.50399 0.029504 -0.033388 0.029578 7.57185 2.70638 4.53964 0.029504 0.033388 0.029578 11.35105 2.70638 4.80536 -0.029504 0.033388 -0.029578 16.99068 2.73302 9.24743 0.087991 0.080694 -0.056635 21.70319 2.73302 0.02626 -0.087991 0.080694 0.056635 11.81770 5.24384 0.06191 -0.087991 -0.080694 0.056635 7.10520 5.24384 9.28308 0.087991 -0.080694 -0.056635 3.93975 0.00000 2.50495 -0.033250 0.000000 0.000798 14.98315 0.00000 6.84005 0.033250 0.000000 -0.000798 2.21990 0.00000 5.59607 0.006290 0.000000 0.039827 16.70300 0.00000 3.74892 -0.006290 0.000000 -0.039827 23.31166 6.18342 1.23253 -0.010008 -0.002868 -0.001618 15.38221 6.18342 8.04116 0.010008 -0.002868 0.001618 5.49672 1.79343 8.07681 0.010008 0.002868 0.001618 13.42618 1.79343 1.26818 -0.010008 0.002868 -0.001618 20.37411 3.86438 8.60174 0.086185 -0.064318 0.027061 18.31976 3.86438 0.67195 -0.086185 -0.064318 -0.027061 8.43428 4.11248 0.70760 -0.086185 0.064318 -0.027061 10.48863 4.11248 8.63739 0.086185 0.064318 0.027061 20.83035 4.13679 3.90631 0.009517 0.088639 0.033504 17.86352 4.13679 5.36738 -0.009517 0.088639 -0.033504 7.97803 3.84006 5.40303 -0.009517 -0.088639 -0.033504 10.94487 3.84006 3.94196 0.009517 -0.088639 0.033504 20.64954 5.11927 6.11528 0.039585 0.003953 -0.017836 18.04433 5.11927 3.15841 -0.039585 0.003953 0.017836 8.15885 2.85759 3.19406 -0.039585 -0.003953 0.017836 10.76406 2.85759 6.15093 0.039585 -0.003953 -0.017836 20.79504 6.56673 4.14754 0.029439 -0.068762 0.029253 17.89883 6.56673 5.12614 -0.029439 -0.068762 -0.029253 8.01334 1.41013 5.16180 -0.029439 0.068762 -0.029253 10.90956 1.41013 4.18320 0.029439 0.068762 0.029253 20.33023 1.44504 8.85240 0.015225 -0.027577 -0.014189 18.36364 1.44504 0.42128 -0.015225 -0.027577 0.014189 8.47815 6.53182 0.45694 -0.015225 0.027577 0.014189 10.44475 6.53182 8.88806 0.015225 0.027577 -0.014189 21.17484 2.91566 1.41155 0.047231 -0.021775 -0.084633 17.51903 2.91566 7.86214 -0.047231 -0.021775 0.084633 7.63355 5.06120 7.89779 -0.047231 0.021775 0.084633 11.28935 5.06120 1.44720 0.047231 0.021775 -0.084633 22.72302 5.34023 4.87527 0.006182 0.023476 0.038626 15.97085 5.34023 4.39842 -0.006182 0.023476 -0.038626 6.08537 2.63663 4.43407 -0.006182 -0.023476 -0.038626 12.83753 2.63663 4.91092 0.006182 -0.023476 0.038626 3.40218 2.68055 0.10394 -0.068564 0.006394 -0.021450 15.52072 2.68055 9.24106 0.068564 0.006394 0.021450 25.40620 5.29631 9.20541 0.068564 -0.006394 0.021450 13.28767 5.29631 0.06828 -0.068564 -0.006394 -0.021450 0.76636 0.00000 1.94270 -0.176227 0.000000 -0.000453 18.15654 0.00000 7.40230 0.176227 0.000000 0.000453 9.99004 0.00000 6.61903 -0.007556 0.000000 0.087217 8.93287 0.00000 2.72596 0.007556 0.000000 -0.087217 3.56970 2.72756 6.03526 0.040715 0.012844 0.039533 15.35320 2.72756 3.30974 -0.040715 0.012844 -0.039533 25.23869 5.24929 3.27408 -0.040715 -0.012844 -0.039533 13.45518 5.24929 5.99961 0.040715 -0.012844 0.039533 20.30490 5.80483 1.49865 0.104328 0.024392 0.015002 18.38897 5.80483 7.77504 -0.104328 0.024392 -0.015002 8.50348 2.17203 7.81069 -0.104328 -0.024392 -0.015002 10.41942 2.17203 1.53430 0.104328 -0.024392 0.015002 19.79142 2.22966 6.19989 0.041677 -0.075454 0.040689 18.90245 2.22966 3.07380 -0.041677 -0.075454 -0.040689 9.01697 5.74720 3.10945 -0.041677 0.075454 -0.040689 9.90593 5.74720 6.23554 0.041677 0.075454 0.040689 3.62973 3.00313 3.13839 -0.018963 -0.071933 -0.004605 15.29317 3.00313 6.20661 0.018963 -0.071933 0.004605 25.17866 4.97373 6.17095 0.018963 0.071933 0.004605 13.51521 4.97373 3.10273 -0.018963 0.071933 -0.004605 12.21366 0.00000 7.94138 -0.082298 0.000000 0.100541 6.70924 0.00000 1.40361 0.082298 0.000000 -0.100541 1.73668 0.00000 2.09696 0.012082 0.000000 0.080963 17.18623 0.00000 7.24803 -0.012082 0.000000 -0.080963 0.34249 0.00000 2.82019 0.092776 0.000000 -0.098338 18.58041 0.00000 6.52481 -0.092776 0.000000 0.098338 10.90394 0.00000 7.02322 0.021667 0.000000 0.024268 8.01897 0.00000 2.32177 -0.021667 0.000000 -0.024268 9.40085 0.00000 7.39231 -0.008717 0.000000 -0.042888 9.52205 0.00000 1.95268 0.008717 0.000000 0.042888 4.18681 2.41045 6.76426 -0.008398 0.020652 0.001045 14.73609 2.41045 2.58073 0.008398 0.020652 -0.001045 24.62157 5.56641 2.54508 0.008398 -0.020652 -0.001045 14.07230 5.56641 6.72861 -0.008398 -0.020652 0.001045 3.05032 1.92580 5.76412 0.033276 -0.000386 0.018571 15.87259 1.92580 3.58087 -0.033276 -0.000386 -0.018571 25.75807 6.05106 3.54522 -0.033276 0.000386 -0.018571 12.93580 6.05106 5.72847 0.033276 0.000386 0.018571 21.16149 5.71880 1.01225 -0.115839 0.005637 0.083147 17.53238 5.71880 8.26144 0.115839 0.005637 -0.083147 7.64690 2.25806 8.29710 0.115839 -0.005637 -0.083147 11.27600 2.25806 1.04790 -0.115839 -0.005637 0.083147 20.56143 6.26657 2.33463 -0.006732 -0.050628 -0.001826 18.13244 6.26657 6.93906 0.006732 -0.050628 0.001826 8.24696 1.71029 6.97471 0.006732 0.050628 0.001826 10.67594 1.71029 2.37028 -0.006732 0.050628 -0.001826 20.42081 2.20726 5.45440 -0.042853 0.036514 0.005875 18.27306 2.20726 3.81929 0.042853 0.036514 -0.005875 8.38757 5.76960 3.85494 0.042853 -0.036514 -0.005875 10.53533 5.76960 5.49005 -0.042853 -0.036514 0.005875 20.18398 1.69217 6.92839 -0.044733 0.055024 -0.069687 18.50989 1.69217 2.34530 0.044733 0.055024 0.069687 8.62440 6.28469 2.38095 0.044733 -0.055024 0.069687 10.29850 6.28469 6.96404 -0.044733 -0.055024 -0.069687 3.68202 2.01599 3.06645 -0.001310 0.068888 -0.009185 15.24088 2.01599 6.27855 0.001310 0.068888 0.009185 25.12636 5.96087 6.24290 0.001310 -0.068888 0.009185 13.56751 5.96087 3.03079 -0.001310 -0.068888 -0.009185 22.56383 3.23663 2.59553 0.006695 -0.045766 0.023744 16.13004 3.23663 6.67816 -0.006695 -0.045766 -0.023744 6.24456 4.74023 6.71381 -0.006695 0.045766 -0.023744 12.67834 4.74023 2.63118 0.006695 0.045766 0.023744 13.16191 0.00000 7.65319 0.105771 0.000000 -0.011899 5.76099 0.00000 1.69181 -0.105771 0.000000 0.011899 12.18207 0.00000 8.92403 0.046936 0.000000 -0.072949 6.74083 0.00000 0.42096 -0.046936 0.000000 0.072949 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1347867305 eV energy without entropy= -689.1347867305 energy(sigma->0) = -689.13478673 d Force = 0.3930049E-02[-0.240E-02, 0.103E-01] d Energy = 0.3721661E-02 0.208E-03 d Force = 0.9435362E+00[ 0.100E+01, 0.886E+00] d Ewald =-0.1018931E+01 0.196E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1538502E-03 (-0.5809087E-01) number of electron 559.9999904 magnetization augmentation part 35.0905752 magnetization free energy = -0.676366299596E+03 energy without entropy= -0.676366299596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.1157948E-02 (-0.1294496E-02) number of electron 559.9999904 magnetization augmentation part 35.0924656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8890 0.8890 free energy = -0.676367457544E+03 energy without entropy= -0.676367457544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5957667E-04 (-0.2182286E-04) number of electron 559.9999904 magnetization augmentation part 35.0932677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 1.0348 1.9029 free energy = -0.676367397967E+03 energy without entropy= -0.676367397967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1088218E-04 (-0.1834173E-04) number of electron 559.9999904 magnetization augmentation part 35.0933556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 2.1700 0.9737 0.9737 free energy = -0.676367387085E+03 energy without entropy= -0.676367387085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1391250E-05 (-0.3318623E-05) number of electron 559.9999904 magnetization augmentation part 35.0933556 magnetization free energy = -0.676367388476E+03 energy without entropy= -0.676367388476E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2163 2 -35.2163 3 -34.9270 4 -34.9270 5 -34.8053 6 -34.8053 7 -34.8053 8 -34.8053 9 -38.8222 10 -39.0131 11 -38.8188 12 -38.8188 13 -38.8117 14 -38.8117 15 -38.8117 16 -38.8117 17 -94.9791 18 -94.9791 19 -94.9791 20 -94.9791 21 -94.7000 22 -94.7000 23 -94.7000 24 -94.7000 25 -93.7289 26 -93.7289 27 -93.2099 28 -93.2099 29 -93.0476 30 -93.0476 31 -93.0476 32 -93.0476 33 -74.2767 34 -74.2767 35 -74.2767 36 -74.2767 37 -74.4900 38 -74.4900 39 -74.4900 40 -74.4900 41 -74.4637 42 -74.4637 43 -74.4637 44 -74.4637 45 -74.6472 46 -74.6471 47 -74.6472 48 -74.6471 49 -74.4520 50 -74.4520 51 -74.4520 52 -74.4520 53 -74.3416 54 -74.3415 55 -74.3416 56 -74.3415 57 -74.5672 58 -74.5672 59 -74.5672 60 -74.5672 61 -74.0410 62 -74.0409 63 -74.0410 64 -74.0409 65 -74.9931 66 -74.9931 67 -74.6584 68 -74.6584 69 -74.9098 70 -74.9098 71 -74.9098 72 -74.9098 73 -74.7461 74 -74.7461 75 -74.7461 76 -74.7461 77 -75.1441 78 -75.1441 79 -75.1441 80 -75.1441 81 -74.9547 82 -74.9547 83 -74.9547 84 -74.9547 85 -74.9187 86 -74.9187 87 -38.5167 88 -38.5167 89 -38.8534 90 -38.8534 91 -37.8108 92 -37.8108 93 -38.7638 94 -38.7638 95 -38.0592 96 -38.0592 97 -38.0592 98 -38.0592 99 -38.3658 100 -38.3658 101 -38.3658 102 -38.3658 103 -38.1632 104 -38.1632 105 -38.1632 106 -38.1632 107 -38.3373 108 -38.3373 109 -38.3373 110 -38.3373 111 -38.8558 112 -38.8557 113 -38.8558 114 -38.8557 115 -38.6045 116 -38.6046 117 -38.6045 118 -38.6046 119 -38.4383 120 -38.4383 121 -38.4383 122 -38.4383 123 -38.2535 124 -38.2534 125 -38.2535 126 -38.2534 127 -38.4233 128 -38.4233 129 -38.5459 130 -38.5459 E-fermi : -0.0125 XC(G=0): -8.6852 alpha+bet : -7.9365 Fermi energy: -0.0124559916 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9423 2.00000 2 -27.9423 2.00000 3 -27.6683 2.00000 4 -27.6682 2.00000 5 -27.5421 2.00000 6 -27.5420 2.00000 7 -27.5367 2.00000 8 -27.5365 2.00000 9 -23.4218 2.00000 10 -23.4121 2.00000 11 -23.3533 2.00000 12 -23.3499 2.00000 13 -23.1130 2.00000 14 -23.1073 2.00000 15 -23.0525 2.00000 16 -23.0478 2.00000 17 -19.8966 2.00000 18 -19.8542 2.00000 19 -19.8535 2.00000 20 -19.8082 2.00000 21 -19.7817 2.00000 22 -19.7589 2.00000 23 -19.7284 2.00000 24 -19.7248 2.00000 25 -19.6345 2.00000 26 -19.6331 2.00000 27 -19.6330 2.00000 28 -19.6093 2.00000 29 -19.5434 2.00000 30 -19.5358 2.00000 31 -19.5272 2.00000 32 -19.5244 2.00000 33 -19.5168 2.00000 34 -19.5086 2.00000 35 -19.4724 2.00000 36 -19.4639 2.00000 37 -19.2728 2.00000 38 -19.2323 2.00000 39 -19.1996 2.00000 40 -19.1865 2.00000 41 -19.1816 2.00000 42 -19.1813 2.00000 43 -19.1631 2.00000 44 -19.1596 2.00000 45 -19.1399 2.00000 46 -19.1337 2.00000 47 -19.0864 2.00000 48 -19.0752 2.00000 49 -19.0680 2.00000 50 -19.0193 2.00000 51 -18.9672 2.00000 52 -18.9277 2.00000 53 -18.9205 2.00000 54 -18.9036 2.00000 55 -18.8695 2.00000 56 -18.8628 2.00000 57 -18.8500 2.00000 58 -18.8476 2.00000 59 -18.8268 2.00000 60 -18.8137 2.00000 61 -18.7778 2.00000 62 -18.7539 2.00000 63 -13.3979 2.00000 64 -13.3963 2.00000 65 -12.8319 2.00000 66 -12.8254 2.00000 67 -12.7905 2.00000 68 -12.7866 2.00000 69 -12.6827 2.00000 70 -12.6801 2.00000 71 -11.4622 2.00000 72 -11.4620 2.00000 73 -11.4474 2.00000 74 -11.4450 2.00000 75 -11.4156 2.00000 76 -11.4155 2.00000 77 -11.2049 2.00000 78 -11.2026 2.00000 79 -11.1781 2.00000 80 -11.1733 2.00000 81 -11.1640 2.00000 82 -11.1638 2.00000 83 -11.1225 2.00000 84 -11.1121 2.00000 85 -11.0957 2.00000 86 -11.0883 2.00000 87 -11.0604 2.00000 88 -11.0578 2.00000 89 -11.0413 2.00000 90 -11.0351 2.00000 91 -11.0343 2.00000 92 -11.0320 2.00000 93 -11.0227 2.00000 94 -11.0210 2.00000 95 -9.4485 2.00000 96 -9.2722 2.00000 97 -9.2480 2.00000 98 -9.0766 2.00000 99 -9.0707 2.00000 100 -8.8320 2.00000 101 -8.8293 2.00000 102 -8.6742 2.00000 103 -7.9735 2.00000 104 -7.8044 2.00000 105 -7.7926 2.00000 106 -7.6990 2.00000 107 -7.6603 2.00000 108 -7.6576 2.00000 109 -7.6340 2.00000 110 -7.5977 2.00000 111 -7.5846 2.00000 112 -7.4921 2.00000 113 -7.4815 2.00000 114 -7.4502 2.00000 115 -7.4258 2.00000 116 -7.4252 2.00000 117 -7.3795 2.00000 118 -7.3418 2.00000 119 -7.3043 2.00000 120 -7.2874 2.00000 121 -7.2550 2.00000 122 -7.1980 2.00000 123 -7.1680 2.00000 124 -7.0435 2.00000 125 -7.0016 2.00000 126 -6.9592 2.00000 127 -6.9489 2.00000 128 -6.8604 2.00000 129 -6.7640 2.00000 130 -6.7385 2.00000 131 -6.6378 2.00000 132 -6.6365 2.00000 133 -6.6157 2.00000 134 -6.5733 2.00000 135 -6.5511 2.00000 136 -6.4826 2.00000 137 -6.3662 2.00000 138 -6.3532 2.00000 139 -6.3386 2.00000 140 -6.2155 2.00000 141 -6.2151 2.00000 142 -6.1873 2.00000 143 -6.0701 2.00000 144 -6.0628 2.00000 145 -5.9375 2.00000 146 -5.9370 2.00000 147 -5.7459 2.00000 148 -5.7070 2.00000 149 -5.3366 2.00000 150 -5.2782 2.00000 151 -5.1870 2.00000 152 -5.1772 2.00000 153 -4.9173 2.00000 154 -4.8436 2.00000 155 -4.8227 2.00000 156 -4.8196 2.00000 157 -4.7316 2.00000 158 -4.6429 2.00000 159 -4.5618 2.00000 160 -4.5528 2.00000 161 -4.5401 2.00000 162 -4.4437 2.00000 163 -4.4244 2.00000 164 -4.3645 2.00000 165 -4.3162 2.00000 166 -4.2809 2.00000 167 -4.1222 2.00000 168 -4.1056 2.00000 169 -3.7929 2.00000 170 -3.7429 2.00000 171 -3.7243 2.00000 172 -3.6659 2.00000 173 -3.6239 2.00000 174 -3.5838 2.00000 175 -3.5112 2.00000 176 -3.4887 2.00000 177 -3.4457 2.00000 178 -3.4403 2.00000 179 -3.3951 2.00000 180 -3.3413 2.00000 181 -3.2569 2.00000 182 -3.2467 2.00000 183 -3.2432 2.00000 184 -3.2353 2.00000 185 -3.1887 2.00000 186 -3.1653 2.00000 187 -3.1547 2.00000 188 -3.1131 2.00000 189 -3.1130 2.00000 190 -3.0842 2.00000 191 -3.0397 2.00000 192 -2.9784 2.00000 193 -2.9528 2.00000 194 -2.9448 2.00000 195 -2.8977 2.00000 196 -2.8377 2.00000 197 -2.8320 2.00000 198 -2.8139 2.00000 199 -2.8063 2.00000 200 -2.7372 2.00000 201 -2.7349 2.00000 202 -2.6603 2.00000 203 -2.5807 2.00000 204 -2.5711 2.00000 205 -2.5455 2.00000 206 -2.5308 2.00000 207 -2.5142 2.00000 208 -2.4816 2.00000 209 -2.4022 2.00000 210 -2.3849 2.00000 211 -2.3114 2.00000 212 -2.2648 2.00000 213 -2.2396 2.00000 214 -2.2170 2.00000 215 -2.1784 2.00000 216 -2.1497 2.00000 217 -2.1180 2.00000 218 -2.1160 2.00000 219 -2.0180 2.00000 220 -2.0000 2.00000 221 -1.9754 2.00000 222 -1.9578 2.00000 223 -1.8849 2.00000 224 -1.7709 2.00000 225 -1.7540 2.00000 226 -1.7466 2.00000 227 -1.7180 2.00000 228 -1.6957 2.00000 229 -1.5872 2.00000 230 -1.5787 2.00000 231 -1.5223 2.00000 232 -1.5158 2.00000 233 -1.4832 2.00000 234 -1.4750 2.00000 235 -1.3688 2.00000 236 -1.3575 2.00000 237 -1.2951 2.00000 238 -1.2739 2.00000 239 -1.2555 2.00000 240 -1.1922 2.00000 241 -1.1852 2.00000 242 -1.1619 2.00000 243 -1.1537 2.00000 244 -1.1491 2.00000 245 -1.1236 2.00000 246 -1.0815 2.00000 247 -1.0751 2.00000 248 -1.0453 2.00000 249 -1.0340 2.00000 250 -1.0225 2.00000 251 -1.0193 2.00000 252 -0.9675 2.00000 253 -0.9453 2.00000 254 -0.9424 2.00000 255 -0.9348 2.00000 256 -0.9031 2.00000 257 -0.8911 2.00000 258 -0.8816 2.00000 259 -0.8762 2.00000 260 -0.8720 2.00000 261 -0.8372 2.00000 262 -0.8236 2.00000 263 -0.8176 2.00000 264 -0.8052 2.00000 265 -0.7915 2.00000 266 -0.7725 2.00000 267 -0.7389 2.00000 268 -0.7160 2.00000 269 -0.7089 2.00000 270 -0.6874 2.00000 271 -0.6419 2.00000 272 -0.6320 2.00000 273 -0.6236 2.00000 274 -0.6151 2.00000 275 -0.5621 2.00000 276 -0.5555 2.00000 277 -0.5410 2.00000 278 -0.5402 2.00000 279 -0.3337 2.00000 280 -0.3220 2.00000 281 4.6647 0.00000 282 5.7844 0.00000 283 6.0093 0.00000 284 6.3435 0.00000 285 6.4326 0.00000 286 6.6096 0.00000 287 6.6455 0.00000 288 6.7134 0.00000 289 6.8539 0.00000 290 6.9258 0.00000 291 7.0558 0.00000 292 7.1022 0.00000 293 7.1377 0.00000 294 7.2188 0.00000 295 7.2940 0.00000 296 7.3313 0.00000 297 7.3710 0.00000 298 7.4685 0.00000 299 7.5566 0.00000 300 7.6546 0.00000 301 7.6886 0.00000 302 7.6891 0.00000 303 7.7413 0.00000 304 7.7654 0.00000 305 7.7928 0.00000 306 7.8471 0.00000 307 7.8478 0.00000 308 7.8970 0.00000 309 7.9272 0.00000 310 8.0057 0.00000 311 8.0393 0.00000 312 8.0656 0.00000 313 8.0947 0.00000 314 8.0995 0.00000 315 8.1516 0.00000 316 8.1520 0.00000 317 8.1890 0.00000 318 8.1978 0.00000 319 8.2271 0.00000 320 8.2548 0.00000 321 8.2605 0.00000 322 8.2916 0.00000 323 8.3411 0.00000 324 8.4270 0.00000 325 8.4347 0.00000 326 8.4474 0.00000 327 8.4982 0.00000 328 8.5187 0.00000 329 8.5467 0.00000 330 8.6308 0.00000 331 8.6580 0.00000 332 8.6814 0.00000 333 8.7155 0.00000 334 8.7170 0.00000 335 8.7289 0.00000 336 8.7706 0.00000 337 8.7911 0.00000 338 8.8147 0.00000 339 8.9180 0.00000 340 8.9396 0.00000 341 8.9464 0.00000 342 8.9902 0.00000 343 9.0079 0.00000 344 9.0166 0.00000 345 9.0341 0.00000 346 9.0365 0.00000 347 9.1304 0.00000 348 9.1444 0.00000 349 9.1948 0.00000 350 9.2099 0.00000 351 9.2396 0.00000 352 9.3078 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9423 2.00000 2 -27.9423 2.00000 3 -27.6683 2.00000 4 -27.6683 2.00000 5 -27.5421 2.00000 6 -27.5421 2.00000 7 -27.5366 2.00000 8 -27.5366 2.00000 9 -23.4210 2.00000 10 -23.4129 2.00000 11 -23.3541 2.00000 12 -23.3490 2.00000 13 -23.1135 2.00000 14 -23.1069 2.00000 15 -23.0519 2.00000 16 -23.0483 2.00000 17 -19.8964 2.00000 18 -19.8547 2.00000 19 -19.8522 2.00000 20 -19.8111 2.00000 21 -19.7799 2.00000 22 -19.7571 2.00000 23 -19.7285 2.00000 24 -19.7266 2.00000 25 -19.6359 2.00000 26 -19.6346 2.00000 27 -19.6312 2.00000 28 -19.6088 2.00000 29 -19.5450 2.00000 30 -19.5370 2.00000 31 -19.5260 2.00000 32 -19.5231 2.00000 33 -19.5145 2.00000 34 -19.5106 2.00000 35 -19.4681 2.00000 36 -19.4677 2.00000 37 -19.2706 2.00000 38 -19.2339 2.00000 39 -19.2032 2.00000 40 -19.1886 2.00000 41 -19.1830 2.00000 42 -19.1779 2.00000 43 -19.1618 2.00000 44 -19.1616 2.00000 45 -19.1373 2.00000 46 -19.1339 2.00000 47 -19.0826 2.00000 48 -19.0812 2.00000 49 -19.0592 2.00000 50 -19.0249 2.00000 51 -18.9660 2.00000 52 -18.9291 2.00000 53 -18.9201 2.00000 54 -18.9042 2.00000 55 -18.8701 2.00000 56 -18.8620 2.00000 57 -18.8493 2.00000 58 -18.8469 2.00000 59 -18.8278 2.00000 60 -18.8134 2.00000 61 -18.7779 2.00000 62 -18.7539 2.00000 63 -13.3971 2.00000 64 -13.3971 2.00000 65 -12.8291 2.00000 66 -12.8284 2.00000 67 -12.7888 2.00000 68 -12.7882 2.00000 69 -12.6814 2.00000 70 -12.6809 2.00000 71 -11.4624 2.00000 72 -11.4620 2.00000 73 -11.4466 2.00000 74 -11.4457 2.00000 75 -11.4156 2.00000 76 -11.4155 2.00000 77 -11.2038 2.00000 78 -11.2037 2.00000 79 -11.1770 2.00000 80 -11.1765 2.00000 81 -11.1634 2.00000 82 -11.1628 2.00000 83 -11.1180 2.00000 84 -11.1179 2.00000 85 -11.0913 2.00000 86 -11.0912 2.00000 87 -11.0591 2.00000 88 -11.0590 2.00000 89 -11.0391 2.00000 90 -11.0387 2.00000 91 -11.0328 2.00000 92 -11.0327 2.00000 93 -11.0218 2.00000 94 -11.0218 2.00000 95 -9.4363 2.00000 96 -9.3048 2.00000 97 -9.2323 2.00000 98 -9.1086 2.00000 99 -9.0092 2.00000 100 -8.8876 2.00000 101 -8.7907 2.00000 102 -8.6844 2.00000 103 -7.9616 2.00000 104 -7.8294 2.00000 105 -7.8053 2.00000 106 -7.6667 2.00000 107 -7.6666 2.00000 108 -7.6448 2.00000 109 -7.6272 2.00000 110 -7.6251 2.00000 111 -7.5485 2.00000 112 -7.5469 2.00000 113 -7.4537 2.00000 114 -7.4287 2.00000 115 -7.4216 2.00000 116 -7.4125 2.00000 117 -7.3771 2.00000 118 -7.3661 2.00000 119 -7.2988 2.00000 120 -7.2955 2.00000 121 -7.2442 2.00000 122 -7.2099 2.00000 123 -7.1367 2.00000 124 -7.0584 2.00000 125 -7.0019 2.00000 126 -6.9927 2.00000 127 -6.9523 2.00000 128 -6.9159 2.00000 129 -6.7284 2.00000 130 -6.7019 2.00000 131 -6.6782 2.00000 132 -6.6344 2.00000 133 -6.5817 2.00000 134 -6.5703 2.00000 135 -6.5285 2.00000 136 -6.4830 2.00000 137 -6.4078 2.00000 138 -6.3650 2.00000 139 -6.3083 2.00000 140 -6.2346 2.00000 141 -6.2041 2.00000 142 -6.1897 2.00000 143 -6.0658 2.00000 144 -6.0646 2.00000 145 -5.9445 2.00000 146 -5.9278 2.00000 147 -5.7375 2.00000 148 -5.7159 2.00000 149 -5.3206 2.00000 150 -5.2876 2.00000 151 -5.2109 2.00000 152 -5.1717 2.00000 153 -4.8905 2.00000 154 -4.8771 2.00000 155 -4.8163 2.00000 156 -4.7561 2.00000 157 -4.7302 2.00000 158 -4.6972 2.00000 159 -4.5635 2.00000 160 -4.5511 2.00000 161 -4.4896 2.00000 162 -4.4712 2.00000 163 -4.4067 2.00000 164 -4.3910 2.00000 165 -4.3067 2.00000 166 -4.3040 2.00000 167 -4.1320 2.00000 168 -4.1013 2.00000 169 -3.8036 2.00000 170 -3.7570 2.00000 171 -3.7025 2.00000 172 -3.6648 2.00000 173 -3.6130 2.00000 174 -3.5822 2.00000 175 -3.5384 2.00000 176 -3.4951 2.00000 177 -3.4568 2.00000 178 -3.4347 2.00000 179 -3.3831 2.00000 180 -3.3646 2.00000 181 -3.2543 2.00000 182 -3.2453 2.00000 183 -3.2309 2.00000 184 -3.2096 2.00000 185 -3.1635 2.00000 186 -3.1560 2.00000 187 -3.1559 2.00000 188 -3.1471 2.00000 189 -3.1083 2.00000 190 -3.0804 2.00000 191 -3.0446 2.00000 192 -2.9609 2.00000 193 -2.9534 2.00000 194 -2.9245 2.00000 195 -2.9032 2.00000 196 -2.8847 2.00000 197 -2.8571 2.00000 198 -2.8259 2.00000 199 -2.7866 2.00000 200 -2.7296 2.00000 201 -2.6847 2.00000 202 -2.6758 2.00000 203 -2.5794 2.00000 204 -2.5591 2.00000 205 -2.5414 2.00000 206 -2.5379 2.00000 207 -2.5027 2.00000 208 -2.4893 2.00000 209 -2.4127 2.00000 210 -2.3824 2.00000 211 -2.2933 2.00000 212 -2.2929 2.00000 213 -2.2188 2.00000 214 -2.2042 2.00000 215 -2.1803 2.00000 216 -2.1495 2.00000 217 -2.1148 2.00000 218 -2.1026 2.00000 219 -2.0905 2.00000 220 -1.9965 2.00000 221 -1.9744 2.00000 222 -1.9471 2.00000 223 -1.8620 2.00000 224 -1.7667 2.00000 225 -1.7666 2.00000 226 -1.7511 2.00000 227 -1.7183 2.00000 228 -1.7075 2.00000 229 -1.5811 2.00000 230 -1.5802 2.00000 231 -1.5132 2.00000 232 -1.5113 2.00000 233 -1.4902 2.00000 234 -1.4417 2.00000 235 -1.3776 2.00000 236 -1.3628 2.00000 237 -1.3045 2.00000 238 -1.2736 2.00000 239 -1.2618 2.00000 240 -1.1858 2.00000 241 -1.1802 2.00000 242 -1.1591 2.00000 243 -1.1548 2.00000 244 -1.1325 2.00000 245 -1.1266 2.00000 246 -1.0887 2.00000 247 -1.0820 2.00000 248 -1.0752 2.00000 249 -1.0230 2.00000 250 -1.0077 2.00000 251 -0.9959 2.00000 252 -0.9824 2.00000 253 -0.9796 2.00000 254 -0.9599 2.00000 255 -0.9217 2.00000 256 -0.9111 2.00000 257 -0.8951 2.00000 258 -0.8809 2.00000 259 -0.8754 2.00000 260 -0.8501 2.00000 261 -0.8464 2.00000 262 -0.8201 2.00000 263 -0.7934 2.00000 264 -0.7766 2.00000 265 -0.7654 2.00000 266 -0.7651 2.00000 267 -0.7571 2.00000 268 -0.7565 2.00000 269 -0.7052 2.00000 270 -0.7035 2.00000 271 -0.6682 2.00000 272 -0.6351 2.00000 273 -0.6307 2.00000 274 -0.6063 2.00000 275 -0.5654 2.00000 276 -0.5564 2.00000 277 -0.5488 2.00000 278 -0.4976 2.00000 279 -0.3416 2.00000 280 -0.3320 2.00000 281 5.0296 0.00000 282 5.1720 0.00000 283 6.1030 0.00000 284 6.2099 0.00000 285 6.4686 0.00000 286 6.6432 0.00000 287 6.6593 0.00000 288 6.7492 0.00000 289 6.9027 0.00000 290 7.0020 0.00000 291 7.1176 0.00000 292 7.2017 0.00000 293 7.2679 0.00000 294 7.3065 0.00000 295 7.3216 0.00000 296 7.3338 0.00000 297 7.3875 0.00000 298 7.5121 0.00000 299 7.5493 0.00000 300 7.5821 0.00000 301 7.6385 0.00000 302 7.6407 0.00000 303 7.7170 0.00000 304 7.7501 0.00000 305 7.7818 0.00000 306 7.8045 0.00000 307 7.8815 0.00000 308 7.9377 0.00000 309 7.9392 0.00000 310 7.9402 0.00000 311 7.9682 0.00000 312 8.0140 0.00000 313 8.0584 0.00000 314 8.0611 0.00000 315 8.0959 0.00000 316 8.1290 0.00000 317 8.1556 0.00000 318 8.2089 0.00000 319 8.2195 0.00000 320 8.2545 0.00000 321 8.3298 0.00000 322 8.3480 0.00000 323 8.3746 0.00000 324 8.4172 0.00000 325 8.4447 0.00000 326 8.4781 0.00000 327 8.4955 0.00000 328 8.5039 0.00000 329 8.5498 0.00000 330 8.5563 0.00000 331 8.5603 0.00000 332 8.6471 0.00000 333 8.6590 0.00000 334 8.7046 0.00000 335 8.7280 0.00000 336 8.7858 0.00000 337 8.7991 0.00000 338 8.8559 0.00000 339 8.8796 0.00000 340 8.9387 0.00000 341 8.9456 0.00000 342 8.9914 0.00000 343 9.0064 0.00000 344 9.0483 0.00000 345 9.0532 0.00000 346 9.0543 0.00000 347 9.1413 0.00000 348 9.1765 0.00000 349 9.1857 0.00000 350 9.2101 0.00000 351 9.2258 0.00000 352 9.2422 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9423 2.00000 2 -27.9423 2.00000 3 -27.6683 2.00000 4 -27.6682 2.00000 5 -27.5421 2.00000 6 -27.5420 2.00000 7 -27.5367 2.00000 8 -27.5365 2.00000 9 -23.4203 2.00000 10 -23.4137 2.00000 11 -23.3550 2.00000 12 -23.3482 2.00000 13 -23.1140 2.00000 14 -23.1064 2.00000 15 -23.0515 2.00000 16 -23.0488 2.00000 17 -19.8971 2.00000 18 -19.8538 2.00000 19 -19.8528 2.00000 20 -19.8090 2.00000 21 -19.7783 2.00000 22 -19.7589 2.00000 23 -19.7291 2.00000 24 -19.7278 2.00000 25 -19.6393 2.00000 26 -19.6324 2.00000 27 -19.6317 2.00000 28 -19.6080 2.00000 29 -19.5448 2.00000 30 -19.5383 2.00000 31 -19.5266 2.00000 32 -19.5177 2.00000 33 -19.5176 2.00000 34 -19.5112 2.00000 35 -19.4681 2.00000 36 -19.4677 2.00000 37 -19.2680 2.00000 38 -19.2354 2.00000 39 -19.2061 2.00000 40 -19.1927 2.00000 41 -19.1838 2.00000 42 -19.1758 2.00000 43 -19.1617 2.00000 44 -19.1601 2.00000 45 -19.1362 2.00000 46 -19.1343 2.00000 47 -19.0860 2.00000 48 -19.0734 2.00000 49 -19.0548 2.00000 50 -19.0316 2.00000 51 -18.9673 2.00000 52 -18.9288 2.00000 53 -18.9197 2.00000 54 -18.9047 2.00000 55 -18.8705 2.00000 56 -18.8610 2.00000 57 -18.8489 2.00000 58 -18.8465 2.00000 59 -18.8288 2.00000 60 -18.8131 2.00000 61 -18.7781 2.00000 62 -18.7540 2.00000 63 -13.3979 2.00000 64 -13.3963 2.00000 65 -12.8320 2.00000 66 -12.8255 2.00000 67 -12.7901 2.00000 68 -12.7867 2.00000 69 -12.6829 2.00000 70 -12.6795 2.00000 71 -11.4627 2.00000 72 -11.4618 2.00000 73 -11.4464 2.00000 74 -11.4458 2.00000 75 -11.4157 2.00000 76 -11.4154 2.00000 77 -11.2048 2.00000 78 -11.2027 2.00000 79 -11.1776 2.00000 80 -11.1744 2.00000 81 -11.1650 2.00000 82 -11.1633 2.00000 83 -11.1229 2.00000 84 -11.1116 2.00000 85 -11.0952 2.00000 86 -11.0893 2.00000 87 -11.0607 2.00000 88 -11.0574 2.00000 89 -11.0417 2.00000 90 -11.0345 2.00000 91 -11.0339 2.00000 92 -11.0327 2.00000 93 -11.0227 2.00000 94 -11.0210 2.00000 95 -9.4479 2.00000 96 -9.2670 2.00000 97 -9.2391 2.00000 98 -9.0860 2.00000 99 -9.0513 2.00000 100 -8.8673 2.00000 101 -8.8615 2.00000 102 -8.6273 2.00000 103 -7.9659 2.00000 104 -7.8117 2.00000 105 -7.8090 2.00000 106 -7.7093 2.00000 107 -7.6565 2.00000 108 -7.6464 2.00000 109 -7.6268 2.00000 110 -7.6133 2.00000 111 -7.6029 2.00000 112 -7.4582 2.00000 113 -7.4550 2.00000 114 -7.4354 2.00000 115 -7.4337 2.00000 116 -7.4161 2.00000 117 -7.3770 2.00000 118 -7.3500 2.00000 119 -7.2969 2.00000 120 -7.2769 2.00000 121 -7.2424 2.00000 122 -7.2408 2.00000 123 -7.1788 2.00000 124 -7.0604 2.00000 125 -6.9938 2.00000 126 -6.9629 2.00000 127 -6.9527 2.00000 128 -6.8729 2.00000 129 -6.7986 2.00000 130 -6.7475 2.00000 131 -6.6256 2.00000 132 -6.6146 2.00000 133 -6.5977 2.00000 134 -6.5517 2.00000 135 -6.5226 2.00000 136 -6.4947 2.00000 137 -6.4124 2.00000 138 -6.3616 2.00000 139 -6.3252 2.00000 140 -6.2231 2.00000 141 -6.2045 2.00000 142 -6.1834 2.00000 143 -6.0750 2.00000 144 -6.0586 2.00000 145 -5.9540 2.00000 146 -5.9156 2.00000 147 -5.7293 2.00000 148 -5.7253 2.00000 149 -5.3344 2.00000 150 -5.2477 2.00000 151 -5.2428 2.00000 152 -5.1637 2.00000 153 -4.9138 2.00000 154 -4.8784 2.00000 155 -4.7775 2.00000 156 -4.7534 2.00000 157 -4.7464 2.00000 158 -4.6525 2.00000 159 -4.6254 2.00000 160 -4.5432 2.00000 161 -4.4769 2.00000 162 -4.4643 2.00000 163 -4.4463 2.00000 164 -4.3481 2.00000 165 -4.3236 2.00000 166 -4.3103 2.00000 167 -4.1391 2.00000 168 -4.0963 2.00000 169 -3.8199 2.00000 170 -3.7318 2.00000 171 -3.7245 2.00000 172 -3.6592 2.00000 173 -3.6076 2.00000 174 -3.6025 2.00000 175 -3.4967 2.00000 176 -3.4916 2.00000 177 -3.4833 2.00000 178 -3.3973 2.00000 179 -3.3955 2.00000 180 -3.3824 2.00000 181 -3.2868 2.00000 182 -3.2464 2.00000 183 -3.2245 2.00000 184 -3.2094 2.00000 185 -3.1778 2.00000 186 -3.1520 2.00000 187 -3.1409 2.00000 188 -3.1352 2.00000 189 -3.0868 2.00000 190 -3.0831 2.00000 191 -3.0506 2.00000 192 -2.9872 2.00000 193 -2.9672 2.00000 194 -2.9186 2.00000 195 -2.8872 2.00000 196 -2.8673 2.00000 197 -2.8585 2.00000 198 -2.8087 2.00000 199 -2.7708 2.00000 200 -2.7290 2.00000 201 -2.7003 2.00000 202 -2.6556 2.00000 203 -2.5741 2.00000 204 -2.5646 2.00000 205 -2.5447 2.00000 206 -2.5370 2.00000 207 -2.5361 2.00000 208 -2.4716 2.00000 209 -2.4237 2.00000 210 -2.3798 2.00000 211 -2.3169 2.00000 212 -2.2650 2.00000 213 -2.2111 2.00000 214 -2.1924 2.00000 215 -2.1790 2.00000 216 -2.1626 2.00000 217 -2.1580 2.00000 218 -2.1013 2.00000 219 -2.0072 2.00000 220 -2.0051 2.00000 221 -1.9724 2.00000 222 -1.9611 2.00000 223 -1.8885 2.00000 224 -1.7712 2.00000 225 -1.7664 2.00000 226 -1.7520 2.00000 227 -1.7483 2.00000 228 -1.6981 2.00000 229 -1.5832 2.00000 230 -1.5657 2.00000 231 -1.5137 2.00000 232 -1.5029 2.00000 233 -1.4948 2.00000 234 -1.4343 2.00000 235 -1.3830 2.00000 236 -1.3565 2.00000 237 -1.3026 2.00000 238 -1.2682 2.00000 239 -1.2630 2.00000 240 -1.2222 2.00000 241 -1.1928 2.00000 242 -1.1719 2.00000 243 -1.1452 2.00000 244 -1.1451 2.00000 245 -1.1111 2.00000 246 -1.1021 2.00000 247 -1.0476 2.00000 248 -1.0410 2.00000 249 -1.0306 2.00000 250 -1.0254 2.00000 251 -0.9952 2.00000 252 -0.9901 2.00000 253 -0.9692 2.00000 254 -0.9345 2.00000 255 -0.9317 2.00000 256 -0.8980 2.00000 257 -0.8960 2.00000 258 -0.8856 2.00000 259 -0.8817 2.00000 260 -0.8672 2.00000 261 -0.8499 2.00000 262 -0.8349 2.00000 263 -0.8071 2.00000 264 -0.7896 2.00000 265 -0.7873 2.00000 266 -0.7561 2.00000 267 -0.7432 2.00000 268 -0.7161 2.00000 269 -0.7006 2.00000 270 -0.6925 2.00000 271 -0.6669 2.00000 272 -0.6529 2.00000 273 -0.6333 2.00000 274 -0.6054 2.00000 275 -0.5770 2.00000 276 -0.5572 2.00000 277 -0.5519 2.00000 278 -0.4939 2.00000 279 -0.3379 2.00000 280 -0.3270 2.00000 281 5.2200 0.00000 282 5.4022 0.00000 283 5.4262 0.00000 284 6.0137 0.00000 285 6.5889 0.00000 286 6.6536 0.00000 287 6.8684 0.00000 288 6.9116 0.00000 289 6.9849 0.00000 290 7.0654 0.00000 291 7.1405 0.00000 292 7.1515 0.00000 293 7.3046 0.00000 294 7.3283 0.00000 295 7.3657 0.00000 296 7.3753 0.00000 297 7.3869 0.00000 298 7.4230 0.00000 299 7.4390 0.00000 300 7.5357 0.00000 301 7.6110 0.00000 302 7.7056 0.00000 303 7.7402 0.00000 304 7.8010 0.00000 305 7.8195 0.00000 306 7.8367 0.00000 307 7.8774 0.00000 308 7.8865 0.00000 309 7.8950 0.00000 310 7.9723 0.00000 311 8.0002 0.00000 312 8.0145 0.00000 313 8.0507 0.00000 314 8.0610 0.00000 315 8.1011 0.00000 316 8.1053 0.00000 317 8.1437 0.00000 318 8.1526 0.00000 319 8.1665 0.00000 320 8.2582 0.00000 321 8.2629 0.00000 322 8.2910 0.00000 323 8.3725 0.00000 324 8.4296 0.00000 325 8.4387 0.00000 326 8.4919 0.00000 327 8.5139 0.00000 328 8.5290 0.00000 329 8.5441 0.00000 330 8.5907 0.00000 331 8.6666 0.00000 332 8.6960 0.00000 333 8.7262 0.00000 334 8.7387 0.00000 335 8.7421 0.00000 336 8.7628 0.00000 337 8.7766 0.00000 338 8.7909 0.00000 339 8.8015 0.00000 340 8.8376 0.00000 341 8.8984 0.00000 342 8.9352 0.00000 343 8.9570 0.00000 344 8.9955 0.00000 345 9.0527 0.00000 346 9.0657 0.00000 347 9.0684 0.00000 348 9.1646 0.00000 349 9.1750 0.00000 350 9.1796 0.00000 351 9.2369 0.00000 352 9.2418 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9423 2.00000 2 -27.9423 2.00000 3 -27.6683 2.00000 4 -27.6682 2.00000 5 -27.5421 2.00000 6 -27.5420 2.00000 7 -27.5367 2.00000 8 -27.5366 2.00000 9 -23.4215 2.00000 10 -23.4117 2.00000 11 -23.3531 2.00000 12 -23.3497 2.00000 13 -23.1133 2.00000 14 -23.1077 2.00000 15 -23.0526 2.00000 16 -23.0479 2.00000 17 -19.9066 2.00000 18 -19.8688 2.00000 19 -19.8452 2.00000 20 -19.7956 2.00000 21 -19.7740 2.00000 22 -19.7689 2.00000 23 -19.7228 2.00000 24 -19.7208 2.00000 25 -19.6426 2.00000 26 -19.6296 2.00000 27 -19.6194 2.00000 28 -19.6150 2.00000 29 -19.5548 2.00000 30 -19.5539 2.00000 31 -19.5255 2.00000 32 -19.5183 2.00000 33 -19.5181 2.00000 34 -19.4866 2.00000 35 -19.4723 2.00000 36 -19.4665 2.00000 37 -19.2651 2.00000 38 -19.2312 2.00000 39 -19.1972 2.00000 40 -19.1869 2.00000 41 -19.1849 2.00000 42 -19.1815 2.00000 43 -19.1634 2.00000 44 -19.1606 2.00000 45 -19.1323 2.00000 46 -19.1310 2.00000 47 -19.0808 2.00000 48 -19.0762 2.00000 49 -19.0751 2.00000 50 -19.0243 2.00000 51 -18.9652 2.00000 52 -18.9288 2.00000 53 -18.9235 2.00000 54 -18.9073 2.00000 55 -18.8701 2.00000 56 -18.8628 2.00000 57 -18.8529 2.00000 58 -18.8486 2.00000 59 -18.8272 2.00000 60 -18.8128 2.00000 61 -18.7778 2.00000 62 -18.7540 2.00000 63 -13.4003 2.00000 64 -13.3997 2.00000 65 -12.8326 2.00000 66 -12.8270 2.00000 67 -12.7815 2.00000 68 -12.7800 2.00000 69 -12.6833 2.00000 70 -12.6787 2.00000 71 -11.4634 2.00000 72 -11.4627 2.00000 73 -11.4475 2.00000 74 -11.4453 2.00000 75 -11.4201 2.00000 76 -11.4194 2.00000 77 -11.2040 2.00000 78 -11.2019 2.00000 79 -11.1787 2.00000 80 -11.1736 2.00000 81 -11.1638 2.00000 82 -11.1635 2.00000 83 -11.1240 2.00000 84 -11.1127 2.00000 85 -11.0955 2.00000 86 -11.0882 2.00000 87 -11.0607 2.00000 88 -11.0572 2.00000 89 -11.0404 2.00000 90 -11.0352 2.00000 91 -11.0343 2.00000 92 -11.0337 2.00000 93 -11.0231 2.00000 94 -11.0201 2.00000 95 -9.4030 2.00000 96 -9.2087 2.00000 97 -9.2005 2.00000 98 -9.1146 2.00000 99 -9.0133 2.00000 100 -8.9116 2.00000 101 -8.9024 2.00000 102 -8.7415 2.00000 103 -7.9241 2.00000 104 -7.8695 2.00000 105 -7.8496 2.00000 106 -7.6942 2.00000 107 -7.6867 2.00000 108 -7.6569 2.00000 109 -7.6254 2.00000 110 -7.5971 2.00000 111 -7.5540 2.00000 112 -7.4955 2.00000 113 -7.4915 2.00000 114 -7.4490 2.00000 115 -7.4373 2.00000 116 -7.4034 2.00000 117 -7.3709 2.00000 118 -7.3358 2.00000 119 -7.2964 2.00000 120 -7.2890 2.00000 121 -7.2624 2.00000 122 -7.1614 2.00000 123 -7.1575 2.00000 124 -7.0874 2.00000 125 -7.0341 2.00000 126 -6.9191 2.00000 127 -6.8811 2.00000 128 -6.8762 2.00000 129 -6.7394 2.00000 130 -6.7215 2.00000 131 -6.6909 2.00000 132 -6.6398 2.00000 133 -6.5663 2.00000 134 -6.5506 2.00000 135 -6.5264 2.00000 136 -6.4811 2.00000 137 -6.3634 2.00000 138 -6.3199 2.00000 139 -6.2936 2.00000 140 -6.2611 2.00000 141 -6.2604 2.00000 142 -6.1402 2.00000 143 -6.1314 2.00000 144 -6.1128 2.00000 145 -5.9414 2.00000 146 -5.9280 2.00000 147 -5.7390 2.00000 148 -5.7051 2.00000 149 -5.3477 2.00000 150 -5.2499 2.00000 151 -5.1826 2.00000 152 -5.1403 2.00000 153 -4.9516 2.00000 154 -4.8659 2.00000 155 -4.7960 2.00000 156 -4.7820 2.00000 157 -4.7449 2.00000 158 -4.6353 2.00000 159 -4.5885 2.00000 160 -4.5630 2.00000 161 -4.5139 2.00000 162 -4.5006 2.00000 163 -4.4267 2.00000 164 -4.3399 2.00000 165 -4.2901 2.00000 166 -4.2528 2.00000 167 -4.2137 2.00000 168 -4.1914 2.00000 169 -3.7929 2.00000 170 -3.7807 2.00000 171 -3.7467 2.00000 172 -3.6193 2.00000 173 -3.5799 2.00000 174 -3.5447 2.00000 175 -3.4564 2.00000 176 -3.4312 2.00000 177 -3.3934 2.00000 178 -3.3399 2.00000 179 -3.3338 2.00000 180 -3.3078 2.00000 181 -3.3060 2.00000 182 -3.2362 2.00000 183 -3.2058 2.00000 184 -3.1949 2.00000 185 -3.1687 2.00000 186 -3.1674 2.00000 187 -3.1356 2.00000 188 -3.1282 2.00000 189 -3.1038 2.00000 190 -3.0769 2.00000 191 -3.0627 2.00000 192 -3.0460 2.00000 193 -3.0023 2.00000 194 -2.9523 2.00000 195 -2.9288 2.00000 196 -2.8900 2.00000 197 -2.8844 2.00000 198 -2.8502 2.00000 199 -2.7900 2.00000 200 -2.7711 2.00000 201 -2.7144 2.00000 202 -2.6456 2.00000 203 -2.6175 2.00000 204 -2.5992 2.00000 205 -2.5984 2.00000 206 -2.5979 2.00000 207 -2.5355 2.00000 208 -2.5179 2.00000 209 -2.4038 2.00000 210 -2.3856 2.00000 211 -2.2818 2.00000 212 -2.2320 2.00000 213 -2.2284 2.00000 214 -2.1901 2.00000 215 -2.1829 2.00000 216 -2.1729 2.00000 217 -2.1300 2.00000 218 -2.0320 2.00000 219 -2.0094 2.00000 220 -1.9619 2.00000 221 -1.9337 2.00000 222 -1.9182 2.00000 223 -1.8554 2.00000 224 -1.7791 2.00000 225 -1.7541 2.00000 226 -1.7463 2.00000 227 -1.7348 2.00000 228 -1.7218 2.00000 229 -1.5563 2.00000 230 -1.5560 2.00000 231 -1.5150 2.00000 232 -1.5129 2.00000 233 -1.4948 2.00000 234 -1.4577 2.00000 235 -1.3973 2.00000 236 -1.3777 2.00000 237 -1.2968 2.00000 238 -1.2950 2.00000 239 -1.2650 2.00000 240 -1.1919 2.00000 241 -1.1705 2.00000 242 -1.1507 2.00000 243 -1.1465 2.00000 244 -1.1371 2.00000 245 -1.1296 2.00000 246 -1.0926 2.00000 247 -1.0665 2.00000 248 -1.0420 2.00000 249 -1.0356 2.00000 250 -1.0303 2.00000 251 -0.9841 2.00000 252 -0.9535 2.00000 253 -0.9514 2.00000 254 -0.9433 2.00000 255 -0.9289 2.00000 256 -0.9076 2.00000 257 -0.8973 2.00000 258 -0.8959 2.00000 259 -0.8843 2.00000 260 -0.8717 2.00000 261 -0.8630 2.00000 262 -0.8438 2.00000 263 -0.8235 2.00000 264 -0.8131 2.00000 265 -0.7982 2.00000 266 -0.7699 2.00000 267 -0.7502 2.00000 268 -0.7476 2.00000 269 -0.7171 2.00000 270 -0.6986 2.00000 271 -0.6922 2.00000 272 -0.6451 2.00000 273 -0.6352 2.00000 274 -0.6193 2.00000 275 -0.5726 2.00000 276 -0.5609 2.00000 277 -0.5481 2.00000 278 -0.5367 2.00000 279 -0.3374 2.00000 280 -0.3134 2.00000 281 5.2632 0.00000 282 5.4428 0.00000 283 6.2234 0.00000 284 6.2490 0.00000 285 6.3478 0.00000 286 6.4441 0.00000 287 6.6578 0.00000 288 6.8021 0.00000 289 6.8078 0.00000 290 6.8671 0.00000 291 7.0143 0.00000 292 7.0831 0.00000 293 7.1077 0.00000 294 7.1446 0.00000 295 7.2786 0.00000 296 7.2937 0.00000 297 7.3082 0.00000 298 7.3529 0.00000 299 7.3659 0.00000 300 7.6132 0.00000 301 7.6166 0.00000 302 7.6255 0.00000 303 7.7352 0.00000 304 7.7548 0.00000 305 7.7691 0.00000 306 7.8369 0.00000 307 7.8664 0.00000 308 7.9477 0.00000 309 7.9600 0.00000 310 8.0321 0.00000 311 8.0583 0.00000 312 8.0614 0.00000 313 8.0715 0.00000 314 8.0928 0.00000 315 8.1146 0.00000 316 8.1972 0.00000 317 8.2410 0.00000 318 8.2449 0.00000 319 8.2678 0.00000 320 8.2808 0.00000 321 8.3492 0.00000 322 8.4095 0.00000 323 8.4269 0.00000 324 8.4416 0.00000 325 8.4814 0.00000 326 8.4839 0.00000 327 8.5309 0.00000 328 8.5909 0.00000 329 8.6088 0.00000 330 8.6135 0.00000 331 8.6152 0.00000 332 8.7618 0.00000 333 8.7797 0.00000 334 8.7897 0.00000 335 8.7907 0.00000 336 8.8097 0.00000 337 8.8492 0.00000 338 8.8863 0.00000 339 8.8915 0.00000 340 8.8992 0.00000 341 8.9201 0.00000 342 8.9633 0.00000 343 8.9634 0.00000 344 8.9864 0.00000 345 9.0726 0.00000 346 9.1001 0.00000 347 9.1131 0.00000 348 9.1206 0.00000 349 9.1215 0.00000 350 9.1343 0.00000 351 9.2314 0.00000 352 9.2531 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9423 2.00000 2 -27.9423 2.00000 3 -27.6683 2.00000 4 -27.6683 2.00000 5 -27.5421 2.00000 6 -27.5420 2.00000 7 -27.5366 2.00000 8 -27.5366 2.00000 9 -23.4207 2.00000 10 -23.4126 2.00000 11 -23.3540 2.00000 12 -23.3488 2.00000 13 -23.1139 2.00000 14 -23.1073 2.00000 15 -23.0521 2.00000 16 -23.0485 2.00000 17 -19.9061 2.00000 18 -19.8696 2.00000 19 -19.8453 2.00000 20 -19.7972 2.00000 21 -19.7723 2.00000 22 -19.7665 2.00000 23 -19.7241 2.00000 24 -19.7233 2.00000 25 -19.6364 2.00000 26 -19.6326 2.00000 27 -19.6225 2.00000 28 -19.6152 2.00000 29 -19.5582 2.00000 30 -19.5500 2.00000 31 -19.5278 2.00000 32 -19.5187 2.00000 33 -19.5146 2.00000 34 -19.4904 2.00000 35 -19.4696 2.00000 36 -19.4668 2.00000 37 -19.2625 2.00000 38 -19.2331 2.00000 39 -19.2004 2.00000 40 -19.1886 2.00000 41 -19.1867 2.00000 42 -19.1777 2.00000 43 -19.1629 2.00000 44 -19.1623 2.00000 45 -19.1320 2.00000 46 -19.1309 2.00000 47 -19.0813 2.00000 48 -19.0782 2.00000 49 -19.0642 2.00000 50 -19.0305 2.00000 51 -18.9661 2.00000 52 -18.9282 2.00000 53 -18.9235 2.00000 54 -18.9077 2.00000 55 -18.8707 2.00000 56 -18.8620 2.00000 57 -18.8512 2.00000 58 -18.8496 2.00000 59 -18.8280 2.00000 60 -18.8127 2.00000 61 -18.7778 2.00000 62 -18.7542 2.00000 63 -13.4001 2.00000 64 -13.3999 2.00000 65 -12.8299 2.00000 66 -12.8299 2.00000 67 -12.7809 2.00000 68 -12.7805 2.00000 69 -12.6809 2.00000 70 -12.6808 2.00000 71 -11.4633 2.00000 72 -11.4630 2.00000 73 -11.4468 2.00000 74 -11.4460 2.00000 75 -11.4199 2.00000 76 -11.4196 2.00000 77 -11.2030 2.00000 78 -11.2030 2.00000 79 -11.1774 2.00000 80 -11.1768 2.00000 81 -11.1633 2.00000 82 -11.1627 2.00000 83 -11.1190 2.00000 84 -11.1189 2.00000 85 -11.0912 2.00000 86 -11.0912 2.00000 87 -11.0589 2.00000 88 -11.0588 2.00000 89 -11.0384 2.00000 90 -11.0382 2.00000 91 -11.0338 2.00000 92 -11.0337 2.00000 93 -11.0215 2.00000 94 -11.0214 2.00000 95 -9.4028 2.00000 96 -9.2085 2.00000 97 -9.1988 2.00000 98 -9.1087 2.00000 99 -9.0151 2.00000 100 -8.9200 2.00000 101 -8.9036 2.00000 102 -8.7379 2.00000 103 -7.9234 2.00000 104 -7.8673 2.00000 105 -7.8533 2.00000 106 -7.6946 2.00000 107 -7.6917 2.00000 108 -7.6351 2.00000 109 -7.6247 2.00000 110 -7.5982 2.00000 111 -7.5672 2.00000 112 -7.5410 2.00000 113 -7.4987 2.00000 114 -7.4264 2.00000 115 -7.4050 2.00000 116 -7.3778 2.00000 117 -7.3658 2.00000 118 -7.3619 2.00000 119 -7.2890 2.00000 120 -7.2867 2.00000 121 -7.2593 2.00000 122 -7.1736 2.00000 123 -7.1627 2.00000 124 -7.0868 2.00000 125 -7.0414 2.00000 126 -6.9129 2.00000 127 -6.8833 2.00000 128 -6.8713 2.00000 129 -6.7466 2.00000 130 -6.7171 2.00000 131 -6.6949 2.00000 132 -6.6584 2.00000 133 -6.5610 2.00000 134 -6.5450 2.00000 135 -6.5187 2.00000 136 -6.5051 2.00000 137 -6.3476 2.00000 138 -6.2982 2.00000 139 -6.2862 2.00000 140 -6.2769 2.00000 141 -6.2579 2.00000 142 -6.1359 2.00000 143 -6.1331 2.00000 144 -6.1261 2.00000 145 -5.9393 2.00000 146 -5.9289 2.00000 147 -5.7296 2.00000 148 -5.7150 2.00000 149 -5.3198 2.00000 150 -5.2606 2.00000 151 -5.1802 2.00000 152 -5.1700 2.00000 153 -4.9115 2.00000 154 -4.9067 2.00000 155 -4.7959 2.00000 156 -4.7498 2.00000 157 -4.7251 2.00000 158 -4.6983 2.00000 159 -4.5592 2.00000 160 -4.5345 2.00000 161 -4.5294 2.00000 162 -4.5059 2.00000 163 -4.4023 2.00000 164 -4.3911 2.00000 165 -4.2875 2.00000 166 -4.2604 2.00000 167 -4.2166 2.00000 168 -4.1879 2.00000 169 -3.8020 2.00000 170 -3.7827 2.00000 171 -3.7340 2.00000 172 -3.6033 2.00000 173 -3.5704 2.00000 174 -3.5672 2.00000 175 -3.4713 2.00000 176 -3.4157 2.00000 177 -3.3733 2.00000 178 -3.3360 2.00000 179 -3.3307 2.00000 180 -3.3294 2.00000 181 -3.3148 2.00000 182 -3.2207 2.00000 183 -3.2087 2.00000 184 -3.2079 2.00000 185 -3.1783 2.00000 186 -3.1639 2.00000 187 -3.1475 2.00000 188 -3.1067 2.00000 189 -3.0972 2.00000 190 -3.0771 2.00000 191 -3.0594 2.00000 192 -3.0296 2.00000 193 -3.0109 2.00000 194 -2.9385 2.00000 195 -2.9170 2.00000 196 -2.9074 2.00000 197 -2.8687 2.00000 198 -2.8339 2.00000 199 -2.7803 2.00000 200 -2.7715 2.00000 201 -2.7171 2.00000 202 -2.7062 2.00000 203 -2.6234 2.00000 204 -2.6174 2.00000 205 -2.5901 2.00000 206 -2.5657 2.00000 207 -2.5396 2.00000 208 -2.5331 2.00000 209 -2.3933 2.00000 210 -2.3644 2.00000 211 -2.2663 2.00000 212 -2.2532 2.00000 213 -2.2081 2.00000 214 -2.2066 2.00000 215 -2.1816 2.00000 216 -2.1574 2.00000 217 -2.1517 2.00000 218 -2.0457 2.00000 219 -2.0132 2.00000 220 -1.9649 2.00000 221 -1.9391 2.00000 222 -1.8986 2.00000 223 -1.8629 2.00000 224 -1.7770 2.00000 225 -1.7577 2.00000 226 -1.7461 2.00000 227 -1.7457 2.00000 228 -1.7342 2.00000 229 -1.5570 2.00000 230 -1.5510 2.00000 231 -1.5234 2.00000 232 -1.5060 2.00000 233 -1.4628 2.00000 234 -1.4602 2.00000 235 -1.4018 2.00000 236 -1.3729 2.00000 237 -1.3072 2.00000 238 -1.2971 2.00000 239 -1.2660 2.00000 240 -1.1928 2.00000 241 -1.1673 2.00000 242 -1.1533 2.00000 243 -1.1455 2.00000 244 -1.1431 2.00000 245 -1.1165 2.00000 246 -1.0999 2.00000 247 -1.0796 2.00000 248 -1.0335 2.00000 249 -1.0216 2.00000 250 -1.0010 2.00000 251 -1.0009 2.00000 252 -0.9779 2.00000 253 -0.9636 2.00000 254 -0.9578 2.00000 255 -0.9456 2.00000 256 -0.9190 2.00000 257 -0.8891 2.00000 258 -0.8749 2.00000 259 -0.8659 2.00000 260 -0.8626 2.00000 261 -0.8468 2.00000 262 -0.8213 2.00000 263 -0.8098 2.00000 264 -0.8021 2.00000 265 -0.7942 2.00000 266 -0.7868 2.00000 267 -0.7724 2.00000 268 -0.7629 2.00000 269 -0.7120 2.00000 270 -0.6982 2.00000 271 -0.6813 2.00000 272 -0.6708 2.00000 273 -0.6293 2.00000 274 -0.6242 2.00000 275 -0.6039 2.00000 276 -0.5621 2.00000 277 -0.5535 2.00000 278 -0.4918 2.00000 279 -0.3374 2.00000 280 -0.3295 2.00000 281 5.4328 0.00000 282 5.6687 0.00000 283 5.8187 0.00000 284 5.8879 0.00000 285 6.4094 0.00000 286 6.4921 0.00000 287 6.6164 0.00000 288 6.7756 0.00000 289 6.7980 0.00000 290 6.9102 0.00000 291 7.0820 0.00000 292 7.0943 0.00000 293 7.2034 0.00000 294 7.2537 0.00000 295 7.3216 0.00000 296 7.3247 0.00000 297 7.3666 0.00000 298 7.4623 0.00000 299 7.5229 0.00000 300 7.5306 0.00000 301 7.5839 0.00000 302 7.6189 0.00000 303 7.6420 0.00000 304 7.7735 0.00000 305 7.8259 0.00000 306 7.8437 0.00000 307 7.9092 0.00000 308 7.9131 0.00000 309 7.9319 0.00000 310 7.9635 0.00000 311 8.0385 0.00000 312 8.0604 0.00000 313 8.0627 0.00000 314 8.1064 0.00000 315 8.1418 0.00000 316 8.1913 0.00000 317 8.2140 0.00000 318 8.2242 0.00000 319 8.2498 0.00000 320 8.2583 0.00000 321 8.3779 0.00000 322 8.3859 0.00000 323 8.4010 0.00000 324 8.4458 0.00000 325 8.4903 0.00000 326 8.4912 0.00000 327 8.5155 0.00000 328 8.5435 0.00000 329 8.5685 0.00000 330 8.5856 0.00000 331 8.6428 0.00000 332 8.6445 0.00000 333 8.6631 0.00000 334 8.7436 0.00000 335 8.7829 0.00000 336 8.8023 0.00000 337 8.8160 0.00000 338 8.8198 0.00000 339 8.8755 0.00000 340 8.9134 0.00000 341 8.9274 0.00000 342 9.0078 0.00000 343 9.0632 0.00000 344 9.0839 0.00000 345 9.0924 0.00000 346 9.1250 0.00000 347 9.1463 0.00000 348 9.1626 0.00000 349 9.1772 0.00000 350 9.1946 0.00000 351 9.2164 0.00000 352 9.2857 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9423 2.00000 2 -27.9423 2.00000 3 -27.6683 2.00000 4 -27.6682 2.00000 5 -27.5421 2.00000 6 -27.5420 2.00000 7 -27.5367 2.00000 8 -27.5366 2.00000 9 -23.4199 2.00000 10 -23.4134 2.00000 11 -23.3549 2.00000 12 -23.3480 2.00000 13 -23.1144 2.00000 14 -23.1068 2.00000 15 -23.0517 2.00000 16 -23.0490 2.00000 17 -19.9065 2.00000 18 -19.8690 2.00000 19 -19.8461 2.00000 20 -19.7937 2.00000 21 -19.7709 2.00000 22 -19.7688 2.00000 23 -19.7287 2.00000 24 -19.7224 2.00000 25 -19.6340 2.00000 26 -19.6335 2.00000 27 -19.6221 2.00000 28 -19.6153 2.00000 29 -19.5570 2.00000 30 -19.5521 2.00000 31 -19.5298 2.00000 32 -19.5149 2.00000 33 -19.5146 2.00000 34 -19.4940 2.00000 35 -19.4702 2.00000 36 -19.4645 2.00000 37 -19.2596 2.00000 38 -19.2343 2.00000 39 -19.2033 2.00000 40 -19.1931 2.00000 41 -19.1866 2.00000 42 -19.1757 2.00000 43 -19.1625 2.00000 44 -19.1619 2.00000 45 -19.1318 2.00000 46 -19.1313 2.00000 47 -19.0851 2.00000 48 -19.0679 2.00000 49 -19.0624 2.00000 50 -19.0352 2.00000 51 -18.9662 2.00000 52 -18.9288 2.00000 53 -18.9237 2.00000 54 -18.9082 2.00000 55 -18.8716 2.00000 56 -18.8609 2.00000 57 -18.8507 2.00000 58 -18.8493 2.00000 59 -18.8288 2.00000 60 -18.8125 2.00000 61 -18.7779 2.00000 62 -18.7543 2.00000 63 -13.4006 2.00000 64 -13.3994 2.00000 65 -12.8323 2.00000 66 -12.8274 2.00000 67 -12.7821 2.00000 68 -12.7791 2.00000 69 -12.6832 2.00000 70 -12.6785 2.00000 71 -11.4633 2.00000 72 -11.4631 2.00000 73 -11.4483 2.00000 74 -11.4445 2.00000 75 -11.4198 2.00000 76 -11.4196 2.00000 77 -11.2040 2.00000 78 -11.2019 2.00000 79 -11.1782 2.00000 80 -11.1746 2.00000 81 -11.1645 2.00000 82 -11.1633 2.00000 83 -11.1245 2.00000 84 -11.1121 2.00000 85 -11.0951 2.00000 86 -11.0892 2.00000 87 -11.0611 2.00000 88 -11.0566 2.00000 89 -11.0406 2.00000 90 -11.0349 2.00000 91 -11.0343 2.00000 92 -11.0340 2.00000 93 -11.0232 2.00000 94 -11.0200 2.00000 95 -9.4026 2.00000 96 -9.2072 2.00000 97 -9.1968 2.00000 98 -9.1012 2.00000 99 -9.0226 2.00000 100 -8.9204 2.00000 101 -8.9105 2.00000 102 -8.7336 2.00000 103 -7.9245 2.00000 104 -7.8658 2.00000 105 -7.8538 2.00000 106 -7.7071 2.00000 107 -7.6792 2.00000 108 -7.6371 2.00000 109 -7.6209 2.00000 110 -7.6038 2.00000 111 -7.5919 2.00000 112 -7.4992 2.00000 113 -7.4963 2.00000 114 -7.4429 2.00000 115 -7.4165 2.00000 116 -7.3901 2.00000 117 -7.3594 2.00000 118 -7.3151 2.00000 119 -7.2945 2.00000 120 -7.2835 2.00000 121 -7.2691 2.00000 122 -7.1953 2.00000 123 -7.1588 2.00000 124 -7.0993 2.00000 125 -7.0302 2.00000 126 -6.9054 2.00000 127 -6.8732 2.00000 128 -6.8620 2.00000 129 -6.7555 2.00000 130 -6.7474 2.00000 131 -6.6856 2.00000 132 -6.6180 2.00000 133 -6.5986 2.00000 134 -6.5960 2.00000 135 -6.5095 2.00000 136 -6.4764 2.00000 137 -6.3203 2.00000 138 -6.2962 2.00000 139 -6.2882 2.00000 140 -6.2814 2.00000 141 -6.2572 2.00000 142 -6.1590 2.00000 143 -6.1324 2.00000 144 -6.1110 2.00000 145 -5.9530 2.00000 146 -5.9125 2.00000 147 -5.7265 2.00000 148 -5.7233 2.00000 149 -5.3136 2.00000 150 -5.2277 2.00000 151 -5.2040 2.00000 152 -5.1772 2.00000 153 -4.9275 2.00000 154 -4.9006 2.00000 155 -4.7963 2.00000 156 -4.7780 2.00000 157 -4.7338 2.00000 158 -4.6349 2.00000 159 -4.5774 2.00000 160 -4.5254 2.00000 161 -4.5187 2.00000 162 -4.5135 2.00000 163 -4.4393 2.00000 164 -4.3832 2.00000 165 -4.2817 2.00000 166 -4.2680 2.00000 167 -4.2134 2.00000 168 -4.1947 2.00000 169 -3.7946 2.00000 170 -3.7819 2.00000 171 -3.7484 2.00000 172 -3.5969 2.00000 173 -3.5947 2.00000 174 -3.5353 2.00000 175 -3.4519 2.00000 176 -3.3994 2.00000 177 -3.3679 2.00000 178 -3.3648 2.00000 179 -3.3302 2.00000 180 -3.3220 2.00000 181 -3.3063 2.00000 182 -3.2508 2.00000 183 -3.2208 2.00000 184 -3.1953 2.00000 185 -3.1561 2.00000 186 -3.1534 2.00000 187 -3.1494 2.00000 188 -3.1153 2.00000 189 -3.0824 2.00000 190 -3.0707 2.00000 191 -3.0645 2.00000 192 -3.0292 2.00000 193 -3.0083 2.00000 194 -2.9483 2.00000 195 -2.9346 2.00000 196 -2.9336 2.00000 197 -2.8693 2.00000 198 -2.8088 2.00000 199 -2.7955 2.00000 200 -2.7608 2.00000 201 -2.7068 2.00000 202 -2.6918 2.00000 203 -2.6207 2.00000 204 -2.6155 2.00000 205 -2.6009 2.00000 206 -2.5532 2.00000 207 -2.5364 2.00000 208 -2.5285 2.00000 209 -2.4315 2.00000 210 -2.3486 2.00000 211 -2.2687 2.00000 212 -2.2307 2.00000 213 -2.2304 2.00000 214 -2.1941 2.00000 215 -2.1818 2.00000 216 -2.1586 2.00000 217 -2.1534 2.00000 218 -2.0560 2.00000 219 -2.0067 2.00000 220 -1.9721 2.00000 221 -1.9376 2.00000 222 -1.9073 2.00000 223 -1.8651 2.00000 224 -1.7729 2.00000 225 -1.7701 2.00000 226 -1.7546 2.00000 227 -1.7484 2.00000 228 -1.7350 2.00000 229 -1.5498 2.00000 230 -1.5485 2.00000 231 -1.5277 2.00000 232 -1.5034 2.00000 233 -1.4572 2.00000 234 -1.4469 2.00000 235 -1.3908 2.00000 236 -1.3743 2.00000 237 -1.2986 2.00000 238 -1.2950 2.00000 239 -1.2590 2.00000 240 -1.2259 2.00000 241 -1.1851 2.00000 242 -1.1831 2.00000 243 -1.1524 2.00000 244 -1.1393 2.00000 245 -1.1210 2.00000 246 -1.1183 2.00000 247 -1.0466 2.00000 248 -1.0455 2.00000 249 -1.0187 2.00000 250 -0.9994 2.00000 251 -0.9939 2.00000 252 -0.9578 2.00000 253 -0.9503 2.00000 254 -0.9220 2.00000 255 -0.9203 2.00000 256 -0.9085 2.00000 257 -0.8969 2.00000 258 -0.8945 2.00000 259 -0.8815 2.00000 260 -0.8606 2.00000 261 -0.8584 2.00000 262 -0.8303 2.00000 263 -0.8289 2.00000 264 -0.8039 2.00000 265 -0.7959 2.00000 266 -0.7854 2.00000 267 -0.7593 2.00000 268 -0.7351 2.00000 269 -0.7161 2.00000 270 -0.7074 2.00000 271 -0.6842 2.00000 272 -0.6476 2.00000 273 -0.6325 2.00000 274 -0.6318 2.00000 275 -0.6239 2.00000 276 -0.5870 2.00000 277 -0.5432 2.00000 278 -0.4879 2.00000 279 -0.3318 2.00000 280 -0.3265 2.00000 281 5.5252 0.00000 282 5.6908 0.00000 283 5.9535 0.00000 284 6.0142 0.00000 285 6.0645 0.00000 286 6.2103 0.00000 287 6.4251 0.00000 288 6.7002 0.00000 289 6.9818 0.00000 290 7.0159 0.00000 291 7.1904 0.00000 292 7.2031 0.00000 293 7.2250 0.00000 294 7.3325 0.00000 295 7.3381 0.00000 296 7.3658 0.00000 297 7.3953 0.00000 298 7.4064 0.00000 299 7.4513 0.00000 300 7.5880 0.00000 301 7.5916 0.00000 302 7.6653 0.00000 303 7.7657 0.00000 304 7.7798 0.00000 305 7.7922 0.00000 306 7.8426 0.00000 307 7.8562 0.00000 308 7.8896 0.00000 309 7.9356 0.00000 310 7.9897 0.00000 311 8.0074 0.00000 312 8.0837 0.00000 313 8.0942 0.00000 314 8.1341 0.00000 315 8.1504 0.00000 316 8.1512 0.00000 317 8.1753 0.00000 318 8.2453 0.00000 319 8.2678 0.00000 320 8.2681 0.00000 321 8.3220 0.00000 322 8.3601 0.00000 323 8.3895 0.00000 324 8.4089 0.00000 325 8.4245 0.00000 326 8.4495 0.00000 327 8.4756 0.00000 328 8.5558 0.00000 329 8.5596 0.00000 330 8.5753 0.00000 331 8.6231 0.00000 332 8.6275 0.00000 333 8.7001 0.00000 334 8.7431 0.00000 335 8.7862 0.00000 336 8.7876 0.00000 337 8.8211 0.00000 338 8.8621 0.00000 339 8.8781 0.00000 340 8.8961 0.00000 341 8.9216 0.00000 342 8.9277 0.00000 343 8.9550 0.00000 344 9.0752 0.00000 345 9.0782 0.00000 346 9.1428 0.00000 347 9.1739 0.00000 348 9.2430 0.00000 349 9.2617 0.00000 350 9.2862 0.00000 351 9.2909 0.00000 352 9.2969 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.162 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.162 -2.168 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.713 0.000 -0.000 -16.468 0.000 -0.000 -0.001 -0.001 0.000 -16.717 0.002 0.000 -16.471 0.001 -0.001 -0.002 -0.000 0.002 -16.716 -0.000 0.001 -16.471 0.000 0.000 -16.468 0.000 -0.000 -16.219 0.000 -0.000 -0.001 -0.001 0.000 -16.471 0.001 0.000 -16.222 0.001 -0.001 -0.002 -0.000 0.001 -16.471 -0.000 0.001 -16.222 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.029 0.000 0.018 0.029 0.000 0.000 0.001 -0.001 0.001 -0.006 0.228 0.000 0.094 0.028 0.000 -0.082 -0.012 0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 3.465 0.000 0.000 -1.431 0.000 0.000 0.037 0.010 0.000 0.000 0.000 -0.018 0.094 0.000 3.272 0.013 0.000 -1.279 -0.001 0.000 0.000 0.035 -0.013 -0.006 -0.029 0.028 0.000 0.013 3.297 0.000 -0.001 -1.295 0.000 0.000 -0.020 -0.009 -0.008 0.000 0.000 -1.431 0.000 0.000 1.410 0.000 0.000 -0.029 -0.009 0.000 0.000 0.000 0.018 -0.082 0.000 -1.279 -0.001 0.000 1.295 -0.012 0.000 0.000 -0.029 0.014 0.006 0.029 -0.012 0.000 -0.001 -1.295 0.000 -0.012 1.302 0.000 0.000 0.016 0.009 0.009 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.001 0.000 0.035 -0.020 0.000 -0.029 0.016 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.000 0.000 -0.013 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.006 -0.008 0.000 0.006 0.009 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3003013 Edisp (eV): -12.76978 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.21750 1163.21750 1163.21750 Ewald -5506.39258 -8346.89008 -7274.50438 0.00000 -0.00000 369.03710 Hartree 5763.86548 3862.63720 4342.27816 0.00003 0.00005 246.21248 E(xc) -2509.51119 -2513.88741 -2510.49341 0.00014 0.00003 1.21688 Local -8554.68705 -4016.92288 -5360.53554 0.00169 -0.00006 -593.80607 n-local -687.73807 -696.70708 -687.78543 -0.01468 -0.00061 -2.01590 augment 157.39138 170.28878 155.78712 -0.00056 -0.00003 -0.45278 Kinetic 10186.12564 10392.28462 10184.82960 0.06436 0.00151 -20.80531 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.94013 -15.01231 -13.71995 -0.00000 0.00000 0.37609 ------------------------------------------------------------------------------------- Total -1.66904 -0.99166 -0.92633 0.00000 0.00000 -0.23749 in kB -1.80141 -1.07031 -0.99980 0.00000 0.00000 -0.25633 external pressure = -1.29 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.45 direct lattice vectors reciprocal lattice vectors 19.769655978 0.000000000 -0.069818692 0.050598650 -0.062678072 0.004553341 9.884827989 7.977271539 -0.034909346 0.000000000 0.125356144 0.000000000 -0.847305452 0.000000000 9.415616859 0.000375199 0.000000000 0.106240295 length of vectors 19.769779263 12.702279490 9.453664230 0.080681454 0.125356144 0.106240957 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.167E-04 0.466E+02 0.129E+03 0.213E-12 -.471E+02 0.680E+00 0.271E-19 0.521E+00 -.356E-02 -.314E-07 0.706E-03 0.130E+03 -.167E-04 -.466E+02 -.129E+03 0.304E-11 0.471E+02 -.680E+00 -.271E-19 -.521E+00 0.356E-02 0.314E-07 -.706E-03 -.133E+03 -.409E-05 0.594E+02 0.133E+03 -.101E-10 -.594E+02 0.465E+00 -.169E-20 -.269E-01 0.311E-02 0.463E-06 0.103E-02 0.133E+03 0.409E-05 -.594E+02 -.133E+03 0.112E-10 0.594E+02 -.465E+00 0.169E-20 0.269E-01 -.311E-02 -.463E-06 -.103E-02 -.385E+02 -.766E+02 -.653E+02 0.381E+02 0.760E+02 0.659E+02 0.426E+00 0.587E+00 -.447E+00 -.317E-02 0.214E-02 -.394E-02 0.385E+02 -.766E+02 0.653E+02 -.381E+02 0.760E+02 -.659E+02 -.426E+00 0.587E+00 0.447E+00 0.317E-02 0.214E-02 0.394E-02 0.385E+02 0.766E+02 0.653E+02 -.381E+02 -.760E+02 -.659E+02 -.426E+00 -.587E+00 0.447E+00 0.317E-02 -.214E-02 0.394E-02 -.385E+02 0.766E+02 -.653E+02 0.381E+02 -.760E+02 0.659E+02 0.426E+00 -.587E+00 -.447E+00 -.317E-02 -.214E-02 -.394E-02 -.700E-12 -.710E-13 -.221E-11 -.632E-12 0.893E-12 -.120E-12 0.316E-28 0.000E+00 -.101E-27 0.677E-12 -.526E-12 0.873E-12 -.107E-13 0.149E-12 0.724E-14 -.443E-13 0.171E-12 0.679E-13 -.631E-29 0.000E+00 -.505E-28 0.103E-12 0.975E-13 -.226E-11 -.741E-13 -.645E-14 -.137E-13 0.108E-11 -.579E-12 0.327E-12 0.221E-27 0.000E+00 0.000E+00 -.809E-12 -.126E-12 0.285E-11 -.562E-12 -.381E-12 0.190E-11 0.129E-11 -.162E-12 0.298E-12 -.126E-27 0.000E+00 0.000E+00 -.470E-12 0.203E-12 0.141E-11 -.122E+01 0.135E+01 0.175E+01 0.116E+01 -.129E+01 -.204E+01 0.675E-01 -.563E-01 0.276E+00 0.139E-03 0.727E-03 0.136E-02 0.122E+01 0.135E+01 -.175E+01 -.116E+01 -.129E+01 0.204E+01 -.675E-01 -.563E-01 -.276E+00 -.139E-03 0.727E-03 -.136E-02 0.122E+01 -.135E+01 -.175E+01 -.116E+01 0.129E+01 0.204E+01 -.675E-01 0.563E-01 -.276E+00 -.139E-03 -.727E-03 -.136E-02 -.122E+01 -.135E+01 0.175E+01 0.116E+01 0.129E+01 -.204E+01 0.675E-01 0.563E-01 0.276E+00 0.139E-03 -.727E-03 0.136E-02 -.545E+02 0.111E+01 -.284E+01 0.534E+02 -.283E+01 0.345E+01 0.106E+01 0.170E+01 -.643E+00 -.208E-02 0.733E-03 -.106E-02 0.545E+02 0.111E+01 0.284E+01 -.534E+02 -.283E+01 -.345E+01 -.106E+01 0.170E+01 0.643E+00 0.208E-02 0.733E-03 0.106E-02 0.545E+02 -.111E+01 0.284E+01 -.534E+02 0.283E+01 -.345E+01 -.106E+01 -.170E+01 0.643E+00 0.208E-02 -.733E-03 0.106E-02 -.545E+02 -.111E+01 -.284E+01 0.534E+02 0.283E+01 0.345E+01 0.106E+01 -.170E+01 -.643E+00 -.208E-02 -.733E-03 -.106E-02 0.517E+02 0.419E+01 0.102E+02 -.542E+02 -.275E+01 -.103E+02 0.253E+01 -.137E+01 0.995E-01 -.425E-03 0.657E-03 -.219E-02 -.517E+02 0.419E+01 -.102E+02 0.542E+02 -.275E+01 0.103E+02 -.253E+01 -.137E+01 -.995E-01 0.425E-03 0.657E-03 0.219E-02 -.517E+02 -.419E+01 -.102E+02 0.542E+02 0.275E+01 0.103E+02 -.253E+01 0.137E+01 -.995E-01 0.425E-03 -.657E-03 0.219E-02 0.517E+02 -.419E+01 0.102E+02 -.542E+02 0.275E+01 -.103E+02 0.253E+01 0.137E+01 0.995E-01 -.425E-03 -.657E-03 -.219E-02 0.120E+02 -.660E-05 -.505E+02 -.124E+02 -.253E-11 0.507E+02 0.337E+00 -.542E-19 -.254E+00 -.341E-03 0.275E-06 0.463E-02 -.120E+02 0.660E-05 0.505E+02 0.124E+02 0.109E-10 -.507E+02 -.337E+00 0.542E-19 0.254E+00 0.341E-03 -.275E-06 -.463E-02 0.334E+02 -.759E-05 0.691E+02 -.340E+02 -.518E-11 -.696E+02 0.604E+00 0.000E+00 0.567E+00 0.273E-02 -.278E-07 0.368E-02 -.334E+02 0.759E-05 -.691E+02 0.340E+02 0.980E-11 0.696E+02 -.604E+00 0.000E+00 -.567E+00 -.273E-02 0.278E-07 -.368E-02 0.155E+02 -.768E+02 0.297E+02 -.158E+02 0.770E+02 -.301E+02 0.317E+00 -.675E-01 0.293E+00 -.276E-02 -.431E-03 0.240E-03 -.155E+02 -.768E+02 -.297E+02 0.158E+02 0.770E+02 0.301E+02 -.317E+00 -.675E-01 -.293E+00 0.276E-02 -.431E-03 -.241E-03 -.155E+02 0.768E+02 -.297E+02 0.158E+02 -.770E+02 0.301E+02 -.317E+00 0.675E-01 -.293E+00 0.276E-02 0.431E-03 -.240E-03 0.155E+02 0.768E+02 0.297E+02 -.158E+02 -.770E+02 -.301E+02 0.317E+00 0.675E-01 0.293E+00 -.276E-02 0.431E-03 0.241E-03 0.229E+02 -.215E+03 0.968E+02 -.335E+02 0.251E+03 -.116E+03 0.107E+02 -.355E+02 0.192E+02 -.113E-03 0.288E-03 -.109E-02 -.229E+02 -.215E+03 -.968E+02 0.335E+02 0.251E+03 0.116E+03 -.107E+02 -.355E+02 -.192E+02 0.113E-03 0.287E-03 0.109E-02 -.229E+02 0.215E+03 -.968E+02 0.335E+02 -.251E+03 0.116E+03 -.107E+02 0.355E+02 -.192E+02 0.113E-03 -.288E-03 0.109E-02 0.229E+02 0.215E+03 0.968E+02 -.335E+02 -.251E+03 -.116E+03 0.107E+02 0.355E+02 0.192E+02 -.113E-03 -.287E-03 -.109E-02 0.901E+01 0.228E+03 0.109E+03 -.174E+02 -.265E+03 -.131E+03 0.846E+01 0.367E+02 0.214E+02 -.223E-02 0.103E-02 0.367E-02 -.901E+01 0.228E+03 -.109E+03 0.174E+02 -.265E+03 0.131E+03 -.846E+01 0.367E+02 -.214E+02 0.223E-02 0.103E-02 -.367E-02 -.901E+01 -.228E+03 -.109E+03 0.174E+02 0.265E+03 0.131E+03 -.846E+01 -.367E+02 -.214E+02 0.223E-02 -.103E-02 -.367E-02 0.901E+01 -.228E+03 0.109E+03 -.174E+02 0.265E+03 -.131E+03 0.846E+01 -.367E+02 0.214E+02 -.223E-02 -.103E-02 0.367E-02 0.356E+02 0.486E+01 -.232E+03 -.500E+02 -.535E+01 0.273E+03 0.145E+02 0.478E+00 -.412E+02 -.104E-02 0.160E-02 -.347E-02 -.356E+02 0.486E+01 0.232E+03 0.500E+02 -.535E+01 -.273E+03 -.145E+02 0.478E+00 0.412E+02 0.104E-02 0.160E-02 0.347E-02 -.356E+02 -.486E+01 0.232E+03 0.500E+02 0.535E+01 -.273E+03 -.145E+02 -.478E+00 0.412E+02 0.104E-02 -.160E-02 0.347E-02 0.356E+02 -.486E+01 -.232E+03 -.500E+02 0.535E+01 0.273E+03 0.145E+02 -.478E+00 -.412E+02 -.104E-02 -.160E-02 -.347E-02 -.120E+02 -.198E+03 0.108E+03 0.353E+01 0.232E+03 -.126E+03 0.858E+01 -.340E+02 0.180E+02 -.222E-02 0.600E-03 0.177E-02 0.120E+02 -.198E+03 -.108E+03 -.353E+01 0.232E+03 0.126E+03 -.858E+01 -.340E+02 -.180E+02 0.222E-02 0.600E-03 -.177E-02 0.120E+02 0.198E+03 -.108E+03 -.353E+01 -.232E+03 0.126E+03 -.858E+01 0.340E+02 -.180E+02 0.222E-02 -.600E-03 -.177E-02 -.120E+02 0.198E+03 0.108E+03 0.353E+01 -.232E+03 -.126E+03 0.858E+01 0.340E+02 0.180E+02 -.222E-02 -.600E-03 0.177E-02 0.137E+02 0.196E+03 0.106E+03 -.246E+02 -.228E+03 -.123E+03 0.109E+02 0.320E+02 0.171E+02 0.824E-03 0.948E-04 0.158E-04 -.137E+02 0.196E+03 -.106E+03 0.246E+02 -.228E+03 0.123E+03 -.109E+02 0.320E+02 -.171E+02 -.823E-03 0.946E-04 -.156E-04 -.137E+02 -.196E+03 -.106E+03 0.246E+02 0.228E+03 0.123E+03 -.109E+02 -.320E+02 -.171E+02 -.824E-03 -.948E-04 -.158E-04 0.137E+02 -.196E+03 0.106E+03 -.246E+02 0.228E+03 -.123E+03 0.109E+02 -.320E+02 0.171E+02 0.823E-03 -.946E-04 0.156E-04 0.257E+02 0.137E+01 -.221E+03 -.380E+02 -.677E+00 0.260E+03 0.124E+02 -.701E+00 -.393E+02 0.909E-03 0.104E-02 0.268E-02 -.257E+02 0.137E+01 0.221E+03 0.380E+02 -.677E+00 -.260E+03 -.124E+02 -.701E+00 0.393E+02 -.908E-03 0.104E-02 -.268E-02 -.257E+02 -.137E+01 0.221E+03 0.380E+02 0.677E+00 -.260E+03 -.124E+02 0.701E+00 0.393E+02 -.909E-03 -.104E-02 -.268E-02 0.257E+02 -.137E+01 -.221E+03 -.380E+02 0.677E+00 0.260E+03 0.124E+02 0.701E+00 -.393E+02 0.908E-03 -.104E-02 0.268E-02 -.247E+03 -.477E+02 -.119E+02 0.287E+03 0.541E+02 0.157E+02 -.404E+02 -.634E+01 -.372E+01 -.782E-03 0.746E-03 -.196E-02 0.247E+03 -.477E+02 0.119E+02 -.287E+03 0.541E+02 -.157E+02 0.404E+02 -.634E+01 0.372E+01 0.783E-03 0.746E-03 0.196E-02 0.247E+03 0.477E+02 0.119E+02 -.287E+03 -.541E+02 -.157E+02 0.404E+02 0.634E+01 0.372E+01 0.782E-03 -.746E-03 0.196E-02 -.247E+03 0.477E+02 -.119E+02 0.287E+03 -.541E+02 0.157E+02 -.404E+02 0.634E+01 -.372E+01 -.783E-03 -.746E-03 -.196E-02 -.275E+03 0.192E+02 -.115E+00 0.322E+03 -.208E+02 0.692E+00 -.473E+02 0.155E+01 -.636E+00 -.264E-05 0.738E-03 0.220E-02 0.275E+03 0.192E+02 0.115E+00 -.322E+03 -.208E+02 -.692E+00 0.473E+02 0.155E+01 0.636E+00 0.253E-05 0.738E-03 -.220E-02 0.275E+03 -.192E+02 0.115E+00 -.322E+03 0.208E+02 -.692E+00 0.473E+02 -.155E+01 0.636E+00 0.264E-05 -.738E-03 -.220E-02 -.275E+03 -.192E+02 -.115E+00 0.322E+03 0.208E+02 0.692E+00 -.473E+02 -.155E+01 -.636E+00 -.253E-05 -.738E-03 0.220E-02 -.688E+01 -.370E-05 -.117E+03 -.854E+01 0.182E-11 0.851E+02 0.153E+02 0.000E+00 0.317E+02 -.975E-02 -.317E-06 0.862E-02 0.688E+01 0.370E-05 0.117E+03 0.854E+01 -.872E-14 -.851E+02 -.153E+02 0.000E+00 -.317E+02 0.975E-02 0.317E-06 -.862E-02 -.398E+00 0.619E-05 -.102E+03 -.385E+01 0.899E-12 0.691E+02 0.425E+01 0.000E+00 0.332E+02 0.342E-03 -.920E-07 -.271E-02 0.398E+00 -.619E-05 0.102E+03 0.385E+01 0.212E-11 -.691E+02 -.425E+01 0.000E+00 -.332E+02 -.342E-03 0.920E-07 0.271E-02 0.220E+02 0.518E+02 -.121E+01 -.275E+02 -.192E+02 -.764E+01 0.560E+01 -.326E+02 0.891E+01 -.617E-04 0.306E-02 0.275E-03 -.220E+02 0.518E+02 0.121E+01 0.275E+02 -.192E+02 0.764E+01 -.560E+01 -.326E+02 -.891E+01 0.619E-04 0.306E-02 -.274E-03 -.220E+02 -.518E+02 0.121E+01 0.275E+02 0.192E+02 0.764E+01 -.560E+01 0.326E+02 -.891E+01 0.617E-04 -.306E-02 -.275E-03 0.220E+02 -.518E+02 -.121E+01 -.275E+02 0.192E+02 -.764E+01 0.560E+01 0.326E+02 0.891E+01 -.619E-04 -.306E-02 0.274E-03 0.192E+02 -.110E+03 0.135E+03 -.560E+02 0.104E+03 -.150E+03 0.369E+02 0.610E+01 0.156E+02 -.240E-02 0.877E-03 0.338E-02 -.192E+02 -.110E+03 -.135E+03 0.560E+02 0.104E+03 0.150E+03 -.369E+02 0.610E+01 -.156E+02 0.240E-02 0.877E-03 -.338E-02 -.192E+02 0.110E+03 -.135E+03 0.560E+02 -.104E+03 0.150E+03 -.369E+02 -.610E+01 -.156E+02 0.240E-02 -.877E-03 -.338E-02 0.192E+02 0.110E+03 0.135E+03 -.560E+02 -.104E+03 -.150E+03 0.369E+02 -.610E+01 0.156E+02 -.240E-02 -.877E-03 0.338E-02 0.241E+02 0.107E+03 0.973E+02 -.604E+02 -.947E+02 -.982E+02 0.364E+02 -.129E+02 0.881E+00 0.233E-02 0.258E-02 -.660E-02 -.241E+02 0.107E+03 -.973E+02 0.604E+02 -.947E+02 0.982E+02 -.364E+02 -.129E+02 -.881E+00 -.233E-02 0.258E-02 0.660E-02 -.241E+02 -.107E+03 -.973E+02 0.604E+02 0.947E+02 0.982E+02 -.364E+02 0.129E+02 -.881E+00 -.233E-02 -.258E-02 0.660E-02 0.241E+02 -.107E+03 0.973E+02 -.604E+02 0.947E+02 -.982E+02 0.364E+02 0.129E+02 0.881E+00 0.233E-02 -.258E-02 -.660E-02 -.212E+02 0.336E+02 -.262E+02 0.434E+02 -.122E+02 0.385E+02 -.222E+02 -.215E+02 -.123E+02 0.100E-02 -.185E-02 0.393E-02 0.212E+02 0.336E+02 0.262E+02 -.434E+02 -.122E+02 -.385E+02 0.222E+02 -.215E+02 0.123E+02 -.100E-02 -.185E-02 -.393E-02 0.212E+02 -.336E+02 0.262E+02 -.434E+02 0.122E+02 -.385E+02 0.222E+02 0.215E+02 0.123E+02 -.100E-02 0.185E-02 -.393E-02 -.212E+02 -.336E+02 -.262E+02 0.434E+02 0.122E+02 0.385E+02 -.222E+02 0.215E+02 -.123E+02 0.100E-02 0.185E-02 0.393E-02 0.305E+02 0.122E-04 -.521E+02 -.585E+02 0.273E-11 0.293E+02 0.279E+02 0.000E+00 0.228E+02 -.195E-02 -.119E-06 -.400E-02 -.305E+02 -.122E-04 0.521E+02 0.585E+02 -.184E-11 -.293E+02 -.279E+02 0.000E+00 -.228E+02 0.195E-02 0.119E-06 0.400E-02 -.735E+02 0.791E-05 -.327E+02 0.815E+02 0.435E-13 0.339E+02 -.793E+01 -.169E-20 -.111E+01 0.184E-03 -.100E-06 0.885E-03 0.735E+02 -.791E-05 0.327E+02 -.815E+02 0.284E-12 -.339E+02 0.793E+01 0.169E-20 0.111E+01 -.184E-03 0.100E-06 -.885E-03 0.295E+02 -.165E-05 -.924E+02 -.331E+02 0.303E-12 0.998E+02 0.374E+01 0.339E-20 -.751E+01 -.174E-03 0.291E-08 0.232E-03 -.295E+02 0.165E-05 0.924E+02 0.331E+02 0.655E-13 -.998E+02 -.374E+01 -.339E-20 0.751E+01 0.174E-03 -.291E-08 -.232E-03 -.535E+02 -.192E-05 -.372E+02 0.602E+02 0.262E-12 0.402E+02 -.674E+01 0.424E-21 -.287E+01 -.313E-03 -.269E-07 -.499E-03 0.535E+02 0.192E-05 0.372E+02 -.602E+02 0.695E-13 -.402E+02 0.674E+01 -.424E-21 0.287E+01 0.313E-03 0.269E-07 0.499E-03 0.478E+02 0.160E-05 -.881E+02 -.530E+02 0.206E-12 0.948E+02 0.513E+01 0.000E+00 -.668E+01 0.200E-03 -.218E-07 -.481E-03 -.478E+02 -.160E-05 0.881E+02 0.530E+02 0.196E-12 -.948E+02 -.513E+01 0.000E+00 0.668E+01 -.200E-03 0.218E-07 0.481E-03 -.353E+02 0.287E+02 -.482E+02 0.397E+02 -.307E+02 0.534E+02 -.435E+01 0.205E+01 -.514E+01 -.140E-03 0.276E-03 -.695E-03 0.353E+02 0.287E+02 0.482E+02 -.397E+02 -.307E+02 -.534E+02 0.435E+01 0.205E+01 0.514E+01 0.140E-03 0.276E-03 0.695E-03 0.353E+02 -.287E+02 0.482E+02 -.397E+02 0.307E+02 -.534E+02 0.435E+01 -.205E+01 0.514E+01 0.140E-03 -.276E-03 0.695E-03 -.353E+02 -.287E+02 -.482E+02 0.397E+02 0.307E+02 0.534E+02 -.435E+01 -.205E+01 -.514E+01 -.140E-03 -.276E-03 -.695E-03 0.392E+02 0.648E+02 0.221E+02 -.432E+02 -.708E+02 -.242E+02 0.406E+01 0.604E+01 0.214E+01 -.767E-04 0.182E-03 -.334E-03 -.392E+02 0.648E+02 -.221E+02 0.432E+02 -.708E+02 0.242E+02 -.406E+01 0.604E+01 -.214E+01 0.766E-04 0.182E-03 0.334E-03 -.392E+02 -.648E+02 -.221E+02 0.432E+02 0.708E+02 0.242E+02 -.406E+01 -.604E+01 -.214E+01 0.767E-04 -.182E-03 0.334E-03 0.392E+02 -.648E+02 0.221E+02 -.432E+02 0.708E+02 -.242E+02 0.406E+01 -.604E+01 0.214E+01 -.766E-04 -.182E-03 -.334E-03 -.615E+02 -.168E+02 0.479E+02 0.682E+02 0.161E+02 -.518E+02 -.676E+01 0.709E+00 0.404E+01 -.365E-03 0.238E-03 0.253E-03 0.615E+02 -.168E+02 -.479E+02 -.682E+02 0.161E+02 0.518E+02 0.676E+01 0.709E+00 -.404E+01 0.365E-03 0.238E-03 -.253E-03 0.615E+02 0.168E+02 -.479E+02 -.682E+02 -.161E+02 0.518E+02 0.676E+01 -.709E+00 -.404E+01 0.365E-03 -.238E-03 -.253E-03 -.615E+02 0.168E+02 0.479E+02 0.682E+02 -.161E+02 -.518E+02 -.676E+01 -.709E+00 0.404E+01 -.365E-03 -.238E-03 0.253E-03 -.249E+02 -.472E+02 -.245E+02 0.268E+02 0.508E+02 0.311E+02 -.186E+01 -.369E+01 -.669E+01 -.401E-03 0.912E-04 0.484E-03 0.249E+02 -.472E+02 0.245E+02 -.268E+02 0.508E+02 -.311E+02 0.186E+01 -.369E+01 0.669E+01 0.401E-03 0.912E-04 -.484E-03 0.249E+02 0.472E+02 0.245E+02 -.268E+02 -.508E+02 -.311E+02 0.186E+01 0.369E+01 0.669E+01 0.401E-03 -.912E-04 -.484E-03 -.249E+02 0.472E+02 -.245E+02 0.268E+02 -.508E+02 0.311E+02 -.186E+01 0.369E+01 -.669E+01 -.401E-03 -.912E-04 0.484E-03 -.491E+02 0.260E+02 0.651E+02 0.543E+02 -.262E+02 -.716E+02 -.524E+01 0.120E+00 0.652E+01 -.112E-03 0.238E-03 -.411E-03 0.491E+02 0.260E+02 -.651E+02 -.543E+02 -.262E+02 0.716E+02 0.524E+01 0.120E+00 -.652E+01 0.112E-03 0.238E-03 0.411E-03 0.491E+02 -.260E+02 -.651E+02 -.543E+02 0.262E+02 0.716E+02 0.524E+01 -.120E+00 -.652E+01 0.112E-03 -.238E-03 0.411E-03 -.491E+02 -.260E+02 0.651E+02 0.543E+02 0.262E+02 -.716E+02 -.524E+01 -.120E+00 0.652E+01 -.112E-03 -.238E-03 -.411E-03 -.327E+02 0.539E+02 -.235E+02 0.357E+02 -.582E+02 0.294E+02 -.300E+01 0.436E+01 -.600E+01 0.458E-04 -.521E-04 -.703E-03 0.327E+02 0.539E+02 0.235E+02 -.357E+02 -.582E+02 -.294E+02 0.300E+01 0.436E+01 0.600E+01 -.458E-04 -.522E-04 0.703E-03 0.327E+02 -.539E+02 0.235E+02 -.357E+02 0.582E+02 -.294E+02 0.300E+01 -.436E+01 0.600E+01 -.458E-04 0.521E-04 0.703E-03 -.327E+02 -.539E+02 -.235E+02 0.357E+02 0.582E+02 0.294E+02 -.300E+01 -.436E+01 -.600E+01 0.458E-04 0.522E-04 -.703E-03 -.372E+00 0.807E+02 -.360E+01 0.813E+00 -.883E+02 0.306E+01 -.470E+00 0.767E+01 0.510E+00 0.141E-03 0.101E-03 0.496E-03 0.372E+00 0.807E+02 0.360E+01 -.813E+00 -.883E+02 -.306E+01 0.470E+00 0.767E+01 -.510E+00 -.142E-03 0.101E-03 -.496E-03 0.372E+00 -.807E+02 0.360E+01 -.813E+00 0.883E+02 -.306E+01 0.470E+00 -.767E+01 -.510E+00 -.141E-03 -.101E-03 -.496E-03 -.372E+00 -.807E+02 -.360E+01 0.813E+00 0.883E+02 0.306E+01 -.470E+00 -.767E+01 0.510E+00 0.142E-03 -.101E-03 0.496E-03 0.445E+02 -.132E+02 0.218E+02 -.512E+02 0.151E+02 -.255E+02 0.669E+01 -.198E+01 0.376E+01 -.143E-03 0.112E-03 0.571E-03 -.445E+02 -.132E+02 -.218E+02 0.512E+02 0.151E+02 0.255E+02 -.669E+01 -.198E+01 -.376E+01 0.143E-03 0.112E-03 -.571E-03 -.445E+02 0.132E+02 -.218E+02 0.512E+02 -.151E+02 0.255E+02 -.669E+01 0.198E+01 -.376E+01 0.143E-03 -.112E-03 -.571E-03 0.445E+02 0.132E+02 0.218E+02 -.512E+02 -.151E+02 -.255E+02 0.669E+01 0.198E+01 0.376E+01 -.143E-03 -.112E-03 0.571E-03 -.600E+02 0.430E-05 0.148E+02 0.672E+02 0.576E-12 -.172E+02 -.710E+01 0.000E+00 0.239E+01 -.576E-03 -.112E-07 -.441E-03 0.600E+02 -.430E-05 -.148E+02 -.672E+02 -.450E-12 0.172E+02 0.710E+01 0.000E+00 -.239E+01 0.576E-03 0.112E-07 0.441E-03 0.131E+02 0.986E-06 -.794E+02 -.135E+02 0.335E-12 0.874E+02 0.468E+00 0.000E+00 -.807E+01 -.379E-03 -.205E-07 -.311E-03 -.131E+02 -.986E-06 0.794E+02 0.135E+02 -.231E-12 -.874E+02 -.468E+00 0.000E+00 0.807E+01 0.379E-03 0.205E-07 0.311E-03 ----------------------------------------------------------------------------------------------- -.576E-10 -.527E-10 0.185E-09 0.279E-12 0.561E-12 0.128E-12 -.133E-13 -.142E-13 0.213E-13 -.339E-11 0.968E-12 -.238E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40932 0.00000 3.91995 0.011264 0.000000 0.021066 5.51303 0.00000 5.42585 -0.011264 0.000000 -0.021066 2.97381 0.00000 8.69869 0.015031 0.000000 -0.012728 15.94854 0.00000 0.64711 -0.015031 0.000000 0.012728 22.89754 4.96735 7.83877 0.008362 -0.026450 0.014075 15.79446 4.96735 1.43721 -0.008362 -0.026450 -0.014075 5.90964 3.00992 1.47212 -0.008362 0.026450 -0.014075 13.01271 3.00992 7.87368 0.008362 0.026450 0.014075 9.46118 0.00000 4.67290 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51876 3.98864 4.69035 -0.000000 0.000000 -0.000000 14.40359 3.98864 4.65544 -0.000000 0.000000 -0.000000 19.58730 4.00653 2.25264 0.003970 -0.011911 -0.013662 19.10471 4.00653 7.02334 -0.003970 -0.011911 0.013662 9.21988 3.97074 7.05824 -0.003970 0.011911 0.013662 9.70247 3.97074 2.28755 0.003970 0.011911 -0.013662 21.23541 5.27077 4.77067 -0.014497 -0.027626 -0.018504 17.45659 5.27077 4.50531 0.014497 -0.027626 0.018504 7.57176 2.70650 4.54022 0.014497 0.027626 0.018504 11.35059 2.70650 4.80558 -0.014497 0.027626 -0.018504 16.99016 2.73283 9.24729 0.076057 0.060901 -0.039728 21.70185 2.73283 0.02869 -0.076057 0.060901 0.039728 11.81702 5.24444 0.06360 -0.076057 -0.060901 0.039728 7.10533 5.24444 9.28220 0.076057 -0.060901 -0.039728 3.93854 0.00000 2.50570 -0.031966 0.000000 0.001431 14.98381 0.00000 6.84010 0.031966 0.000000 -0.001431 2.22190 0.00000 5.59865 0.004796 0.000000 0.037204 16.70045 0.00000 3.74714 -0.004796 0.000000 -0.037204 23.30980 6.18357 1.23380 -0.011251 -0.002859 -0.001402 15.38220 6.18357 8.04218 0.011251 -0.002859 0.001402 5.49737 1.79370 8.07709 0.011251 0.002859 0.001402 13.42498 1.79370 1.26871 -0.011251 0.002859 -0.001402 20.37336 3.86330 8.60296 0.083164 -0.052500 0.021754 18.31865 3.86330 0.67302 -0.083164 -0.052500 -0.021754 8.43382 4.11397 0.70793 -0.083164 0.052500 -0.021754 10.48853 4.11397 8.63787 0.083164 0.052500 0.021754 20.82871 4.13692 3.90842 0.004387 0.077107 0.016674 17.86330 4.13692 5.36756 -0.004387 0.077107 -0.016674 7.97847 3.84036 5.40247 -0.004387 -0.077107 -0.016674 10.94388 3.84036 3.94333 0.004387 -0.077107 0.016674 20.64890 5.11969 6.11632 0.039929 0.004799 -0.009264 18.04310 5.11969 3.15966 -0.039929 0.004799 0.009264 8.15828 2.85758 3.19457 -0.039929 -0.004799 0.009264 10.76407 2.85758 6.15123 0.039929 -0.004799 -0.009264 20.79389 6.56699 4.14902 0.023691 -0.062679 0.020872 17.89812 6.56699 5.12696 -0.023691 -0.062679 -0.020872 8.01329 1.41028 5.16187 -0.023691 0.062679 -0.020872 10.90906 1.41028 4.18393 0.023691 0.062679 0.020872 20.33028 1.44448 8.85423 0.014098 -0.024127 -0.009832 18.36173 1.44448 0.42175 -0.014098 -0.024127 0.009832 8.47690 6.53279 0.45666 -0.014098 0.024127 0.009832 10.44545 6.53279 8.88914 0.014098 0.024127 -0.009832 21.17388 2.91570 1.41359 0.034818 -0.018329 -0.064201 17.51813 2.91570 7.86239 -0.034818 -0.018329 0.064201 7.63330 5.06157 7.89730 -0.034818 0.018329 0.064201 11.28905 5.06157 1.44850 0.034818 0.018329 -0.064201 22.72207 5.34075 4.87510 0.000435 0.021344 0.042752 15.96993 5.34075 4.40088 -0.000435 0.021344 -0.042752 6.08510 2.63653 4.43579 -0.000435 -0.021344 -0.042752 12.83725 2.63653 4.91001 0.000435 -0.021344 0.042752 3.40218 2.68053 0.10523 -0.064884 0.009131 -0.024099 15.52017 2.68053 9.24057 0.064884 0.009131 0.024099 25.40500 5.29674 9.20566 0.064884 -0.009131 0.024099 13.28701 5.29674 0.07032 -0.064884 -0.009131 -0.024099 0.76388 0.00000 1.94408 -0.137070 0.000000 -0.008233 18.15847 0.00000 7.40172 0.137070 0.000000 0.008233 9.99012 0.00000 6.61921 -0.000567 0.000000 0.075069 8.93223 0.00000 2.72658 0.000567 0.000000 -0.075069 3.56960 2.72858 6.03647 0.032557 0.008554 0.031359 15.35275 2.72858 3.30933 -0.032557 0.008554 -0.031359 25.23758 5.24869 3.27442 -0.032557 -0.008554 -0.031359 13.45443 5.24869 6.00156 0.032557 -0.008554 0.031359 20.30300 5.80450 1.50043 0.085260 0.021567 0.020404 18.38901 5.80450 7.77555 -0.085260 0.021567 -0.020404 8.50418 2.17277 7.81046 -0.085260 -0.021567 -0.020404 10.41817 2.17277 1.53534 0.085260 -0.021567 0.020404 19.79188 2.23045 6.20035 0.034255 -0.068038 0.028314 18.90012 2.23045 3.07563 -0.034255 -0.068038 -0.028314 9.01530 5.74683 3.11054 -0.034255 0.068038 -0.028314 9.90705 5.74683 6.23526 0.034255 0.068038 0.028314 3.62980 3.00253 3.13890 -0.014316 -0.059419 0.001646 15.29256 3.00253 6.20689 0.014316 -0.059419 -0.001646 25.17738 4.97474 6.17198 0.014316 0.059419 -0.001646 13.51462 4.97474 3.10400 -0.014316 0.059419 0.001646 12.21391 0.00000 7.94134 -0.063774 0.000000 0.081019 6.70844 0.00000 1.40446 0.063774 0.000000 -0.081019 1.73527 0.00000 2.09659 -0.023118 0.000000 0.081670 17.18708 0.00000 7.24921 0.023118 0.000000 -0.081670 0.34108 0.00000 2.82189 0.092519 0.000000 -0.091595 18.58127 0.00000 6.52391 -0.092519 0.000000 0.091595 10.90373 0.00000 7.02394 0.026014 0.000000 0.022831 8.01862 0.00000 2.32186 -0.026014 0.000000 -0.022831 9.40072 0.00000 7.39188 -0.020587 0.000000 -0.028687 9.52163 0.00000 1.95392 0.020587 0.000000 0.028687 4.18688 2.41239 6.76549 -0.004256 0.017448 0.004664 14.73547 2.41239 2.58030 0.004256 0.017448 -0.004664 24.62030 5.56488 2.54540 0.004256 -0.017448 -0.004664 14.07170 5.56488 6.73058 -0.004256 -0.017448 0.004664 3.05140 1.92565 5.76552 0.037266 0.007472 0.021521 15.87095 1.92565 3.58028 -0.037266 0.007472 -0.021521 25.75578 6.05162 3.54537 -0.037266 -0.007472 -0.021521 12.93623 6.05162 5.73061 0.037266 -0.007472 0.021521 21.15985 5.71932 1.01511 -0.100617 0.004648 0.076157 17.53216 5.71932 8.26087 0.100617 0.004648 -0.076157 7.64733 2.25796 8.29578 0.100617 -0.004648 -0.076157 11.27502 2.25796 1.05002 -0.100617 -0.004648 0.076157 20.55779 6.26530 2.33732 -0.001615 -0.043156 0.000108 18.13422 6.26530 6.93866 0.001615 -0.043156 -0.000108 8.24939 1.71197 6.97357 0.001615 0.043156 -0.000108 10.67296 1.71197 2.37223 -0.001615 0.043156 0.000108 20.42162 2.21050 5.45516 -0.041875 0.035202 0.003669 18.27038 2.21050 3.82082 0.041875 0.035202 -0.003669 8.38555 5.76678 3.85573 0.041875 -0.035202 -0.003669 10.53680 5.76678 5.49007 -0.041875 -0.035202 0.003669 20.18411 1.69153 6.92739 -0.037586 0.048270 -0.057096 18.50790 1.69153 2.34858 0.037586 0.048270 0.057096 8.62307 6.28574 2.38349 0.037586 -0.048270 0.057096 10.29928 6.28574 6.96230 -0.037586 -0.048270 -0.057096 3.68227 2.01565 3.06767 -0.001904 0.057419 -0.011770 15.24009 2.01565 6.27813 0.001904 0.057419 0.011770 25.12491 5.96162 6.24322 0.001904 -0.057419 0.011770 13.56709 5.96162 3.03276 -0.001904 -0.057419 -0.011770 22.56280 3.23594 2.59733 0.003066 -0.045799 0.020811 16.12921 3.23594 6.67865 -0.003066 -0.045799 -0.020811 6.24438 4.74133 6.71356 -0.003066 0.045799 -0.020811 12.67797 4.74133 2.63224 0.003066 0.045799 0.020811 13.16266 0.00000 7.65300 0.087613 0.000000 -0.006209 5.75969 0.00000 1.69280 -0.087613 0.000000 0.006209 12.18210 0.00000 8.92369 0.047418 0.000000 -0.060192 6.74025 0.00000 0.42210 -0.047418 0.000000 0.060192 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1371652168 eV energy without entropy= -689.1371652168 energy(sigma->0) = -689.13716522 d Force = 0.2283209E-02[ 0.202E-02, 0.254E-02] d Energy = 0.2378486E-02-0.953E-04 d Force =-0.2204443E+01[-0.220E+01,-0.221E+01] d Ewald =-0.1739893E+01-0.465E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002378 1 .order -0.002378 -0.002649 -0.002107 (g-gl).g = 0.452E-01 g.g = 0.405E-01 gl.gl = 0.198E-01 g(Force) = 0.382E-01 g(Stress)= 0.233E-02 ortho =-0.309E-02 gamma = 2.28027 trial = 0.07911 opt step = 0.31645 (harmonic = 0.38708) maximal distance =0.01248383 next E = -689.141267 (d E = -0.00648) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9161025E-02 (-0.5212952E+00) number of electron 559.9999906 magnetization augmentation part 35.0939664 magnetization free energy = -0.676358226060E+03 energy without entropy= -0.676358226060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.1030767E-01 (-0.1154829E-01) number of electron 559.9999906 magnetization augmentation part 35.0997545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8958 0.8958 free energy = -0.676368533735E+03 energy without entropy= -0.676368533735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5228725E-03 (-0.1902460E-03) number of electron 559.9999906 magnetization augmentation part 35.1017086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4802 1.0319 1.9284 free energy = -0.676368010862E+03 energy without entropy= -0.676368010862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8472861E-04 (-0.1615273E-03) number of electron 559.9999906 magnetization augmentation part 35.1017830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3784 2.1726 0.9813 0.9813 free energy = -0.676367926134E+03 energy without entropy= -0.676367926134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1015545E-04 (-0.2911153E-04) number of electron 559.9999906 magnetization augmentation part 35.1012903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 2.3964 1.1017 1.1017 0.8088 free energy = -0.676367936289E+03 energy without entropy= -0.676367936289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2319655E-05 (-0.5325044E-05) number of electron 559.9999906 magnetization augmentation part 35.1012903 magnetization free energy = -0.676367938609E+03 energy without entropy= -0.676367938609E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2115 2 -35.2115 3 -34.9146 4 -34.9146 5 -34.8022 6 -34.8022 7 -34.8022 8 -34.8022 9 -38.8277 10 -38.9985 11 -38.8173 12 -38.8173 13 -38.8143 14 -38.8143 15 -38.8143 16 -38.8143 17 -94.9838 18 -94.9838 19 -94.9838 20 -94.9838 21 -94.6898 22 -94.6898 23 -94.6898 24 -94.6898 25 -93.7278 26 -93.7278 27 -93.2114 28 -93.2114 29 -93.0441 30 -93.0441 31 -93.0441 32 -93.0441 33 -74.2715 34 -74.2715 35 -74.2715 36 -74.2715 37 -74.5018 38 -74.5018 39 -74.5018 40 -74.5018 41 -74.4670 42 -74.4670 43 -74.4670 44 -74.4670 45 -74.6562 46 -74.6562 47 -74.6562 48 -74.6562 49 -74.4328 50 -74.4328 51 -74.4328 52 -74.4328 53 -74.3433 54 -74.3433 55 -74.3433 56 -74.3433 57 -74.5662 58 -74.5662 59 -74.5662 60 -74.5662 61 -74.0267 62 -74.0267 63 -74.0267 64 -74.0267 65 -74.9884 66 -74.9884 67 -74.6659 68 -74.6659 69 -74.9076 70 -74.9076 71 -74.9076 72 -74.9076 73 -74.7478 74 -74.7478 75 -74.7478 76 -74.7478 77 -75.1515 78 -75.1515 79 -75.1515 80 -75.1515 81 -74.9543 82 -74.9543 83 -74.9543 84 -74.9543 85 -74.9192 86 -74.9192 87 -38.4871 88 -38.4871 89 -38.8591 90 -38.8591 91 -37.8167 92 -37.8167 93 -38.7826 94 -38.7826 95 -38.0624 96 -38.0624 97 -38.0624 98 -38.0624 99 -38.3549 100 -38.3548 101 -38.3549 102 -38.3548 103 -38.1755 104 -38.1756 105 -38.1755 106 -38.1756 107 -38.3444 108 -38.3444 109 -38.3444 110 -38.3444 111 -38.8636 112 -38.8635 113 -38.8636 114 -38.8635 115 -38.6240 116 -38.6241 117 -38.6240 118 -38.6241 119 -38.4465 120 -38.4465 121 -38.4465 122 -38.4465 123 -38.2573 124 -38.2572 125 -38.2573 126 -38.2572 127 -38.4065 128 -38.4065 129 -38.5566 130 -38.5566 E-fermi : -0.0064 XC(G=0): -8.6857 alpha+bet : -7.9384 Fermi energy: -0.0063785575 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9377 2.00000 2 -27.9377 2.00000 3 -27.6562 2.00000 4 -27.6561 2.00000 5 -27.5391 2.00000 6 -27.5390 2.00000 7 -27.5337 2.00000 8 -27.5336 2.00000 9 -23.4354 2.00000 10 -23.4256 2.00000 11 -23.3664 2.00000 12 -23.3630 2.00000 13 -23.1116 2.00000 14 -23.1060 2.00000 15 -23.0512 2.00000 16 -23.0465 2.00000 17 -19.9056 2.00000 18 -19.8665 2.00000 19 -19.8618 2.00000 20 -19.8199 2.00000 21 -19.7875 2.00000 22 -19.7641 2.00000 23 -19.7306 2.00000 24 -19.7272 2.00000 25 -19.6392 2.00000 26 -19.6376 2.00000 27 -19.6228 2.00000 28 -19.5992 2.00000 29 -19.5486 2.00000 30 -19.5406 2.00000 31 -19.5360 2.00000 32 -19.5290 2.00000 33 -19.5145 2.00000 34 -19.5093 2.00000 35 -19.4723 2.00000 36 -19.4640 2.00000 37 -19.2868 2.00000 38 -19.2447 2.00000 39 -19.2069 2.00000 40 -19.2006 2.00000 41 -19.1954 2.00000 42 -19.1895 2.00000 43 -19.1731 2.00000 44 -19.1675 2.00000 45 -19.1462 2.00000 46 -19.1446 2.00000 47 -19.0921 2.00000 48 -19.0841 2.00000 49 -19.0727 2.00000 50 -19.0262 2.00000 51 -18.9600 2.00000 52 -18.9223 2.00000 53 -18.9222 2.00000 54 -18.9098 2.00000 55 -18.8683 2.00000 56 -18.8587 2.00000 57 -18.8549 2.00000 58 -18.8532 2.00000 59 -18.8173 2.00000 60 -18.7976 2.00000 61 -18.7632 2.00000 62 -18.7371 2.00000 63 -13.3970 2.00000 64 -13.3954 2.00000 65 -12.8309 2.00000 66 -12.8245 2.00000 67 -12.7914 2.00000 68 -12.7876 2.00000 69 -12.6801 2.00000 70 -12.6776 2.00000 71 -11.4577 2.00000 72 -11.4576 2.00000 73 -11.4428 2.00000 74 -11.4403 2.00000 75 -11.4114 2.00000 76 -11.4114 2.00000 77 -11.1935 2.00000 78 -11.1910 2.00000 79 -11.1671 2.00000 80 -11.1619 2.00000 81 -11.1533 2.00000 82 -11.1526 2.00000 83 -11.1183 2.00000 84 -11.1084 2.00000 85 -11.0921 2.00000 86 -11.0851 2.00000 87 -11.0571 2.00000 88 -11.0545 2.00000 89 -11.0382 2.00000 90 -11.0319 2.00000 91 -11.0308 2.00000 92 -11.0290 2.00000 93 -11.0197 2.00000 94 -11.0176 2.00000 95 -9.4507 2.00000 96 -9.2734 2.00000 97 -9.2488 2.00000 98 -9.0708 2.00000 99 -9.0675 2.00000 100 -8.8238 2.00000 101 -8.8203 2.00000 102 -8.6658 2.00000 103 -7.9805 2.00000 104 -7.8088 2.00000 105 -7.8021 2.00000 106 -7.7069 2.00000 107 -7.6682 2.00000 108 -7.6660 2.00000 109 -7.6352 2.00000 110 -7.5990 2.00000 111 -7.5897 2.00000 112 -7.4922 2.00000 113 -7.4889 2.00000 114 -7.4463 2.00000 115 -7.4276 2.00000 116 -7.4267 2.00000 117 -7.3795 2.00000 118 -7.3460 2.00000 119 -7.3020 2.00000 120 -7.2837 2.00000 121 -7.2668 2.00000 122 -7.2091 2.00000 123 -7.1732 2.00000 124 -7.0514 2.00000 125 -7.0050 2.00000 126 -6.9670 2.00000 127 -6.9578 2.00000 128 -6.8606 2.00000 129 -6.7660 2.00000 130 -6.7419 2.00000 131 -6.6397 2.00000 132 -6.6384 2.00000 133 -6.6170 2.00000 134 -6.5751 2.00000 135 -6.5533 2.00000 136 -6.4908 2.00000 137 -6.3675 2.00000 138 -6.3475 2.00000 139 -6.3448 2.00000 140 -6.2149 2.00000 141 -6.2143 2.00000 142 -6.1837 2.00000 143 -6.0708 2.00000 144 -6.0639 2.00000 145 -5.9314 2.00000 146 -5.9309 2.00000 147 -5.7393 2.00000 148 -5.7001 2.00000 149 -5.3386 2.00000 150 -5.2777 2.00000 151 -5.1899 2.00000 152 -5.1827 2.00000 153 -4.9160 2.00000 154 -4.8397 2.00000 155 -4.8197 2.00000 156 -4.8101 2.00000 157 -4.7186 2.00000 158 -4.6413 2.00000 159 -4.5663 2.00000 160 -4.5548 2.00000 161 -4.5438 2.00000 162 -4.4502 2.00000 163 -4.4234 2.00000 164 -4.3680 2.00000 165 -4.3161 2.00000 166 -4.2800 2.00000 167 -4.1211 2.00000 168 -4.1046 2.00000 169 -3.7996 2.00000 170 -3.7457 2.00000 171 -3.7279 2.00000 172 -3.6762 2.00000 173 -3.6301 2.00000 174 -3.5878 2.00000 175 -3.5144 2.00000 176 -3.4910 2.00000 177 -3.4499 2.00000 178 -3.4405 2.00000 179 -3.3976 2.00000 180 -3.3420 2.00000 181 -3.2581 2.00000 182 -3.2409 2.00000 183 -3.2405 2.00000 184 -3.2343 2.00000 185 -3.1908 2.00000 186 -3.1664 2.00000 187 -3.1610 2.00000 188 -3.1148 2.00000 189 -3.1126 2.00000 190 -3.0842 2.00000 191 -3.0466 2.00000 192 -2.9779 2.00000 193 -2.9534 2.00000 194 -2.9494 2.00000 195 -2.8945 2.00000 196 -2.8417 2.00000 197 -2.8253 2.00000 198 -2.8170 2.00000 199 -2.8065 2.00000 200 -2.7386 2.00000 201 -2.7351 2.00000 202 -2.6663 2.00000 203 -2.5747 2.00000 204 -2.5662 2.00000 205 -2.5448 2.00000 206 -2.5240 2.00000 207 -2.5113 2.00000 208 -2.4824 2.00000 209 -2.3987 2.00000 210 -2.3793 2.00000 211 -2.3116 2.00000 212 -2.2635 2.00000 213 -2.2411 2.00000 214 -2.2192 2.00000 215 -2.1803 2.00000 216 -2.1531 2.00000 217 -2.1212 2.00000 218 -2.1156 2.00000 219 -2.0209 2.00000 220 -2.0013 2.00000 221 -1.9795 2.00000 222 -1.9595 2.00000 223 -1.8894 2.00000 224 -1.7724 2.00000 225 -1.7553 2.00000 226 -1.7505 2.00000 227 -1.7182 2.00000 228 -1.6957 2.00000 229 -1.5867 2.00000 230 -1.5780 2.00000 231 -1.5220 2.00000 232 -1.5134 2.00000 233 -1.4822 2.00000 234 -1.4728 2.00000 235 -1.3660 2.00000 236 -1.3553 2.00000 237 -1.3020 2.00000 238 -1.2772 2.00000 239 -1.2613 2.00000 240 -1.1937 2.00000 241 -1.1837 2.00000 242 -1.1660 2.00000 243 -1.1578 2.00000 244 -1.1475 2.00000 245 -1.1245 2.00000 246 -1.0825 2.00000 247 -1.0783 2.00000 248 -1.0481 2.00000 249 -1.0310 2.00000 250 -1.0226 2.00000 251 -1.0225 2.00000 252 -0.9607 2.00000 253 -0.9488 2.00000 254 -0.9415 2.00000 255 -0.9330 2.00000 256 -0.9006 2.00000 257 -0.8898 2.00000 258 -0.8807 2.00000 259 -0.8734 2.00000 260 -0.8678 2.00000 261 -0.8340 2.00000 262 -0.8256 2.00000 263 -0.8149 2.00000 264 -0.8100 2.00000 265 -0.7861 2.00000 266 -0.7701 2.00000 267 -0.7344 2.00000 268 -0.7116 2.00000 269 -0.7043 2.00000 270 -0.6836 2.00000 271 -0.6370 2.00000 272 -0.6281 2.00000 273 -0.6197 2.00000 274 -0.6138 2.00000 275 -0.5585 2.00000 276 -0.5448 2.00000 277 -0.5359 2.00000 278 -0.5340 2.00000 279 -0.3322 2.00000 280 -0.3192 2.00000 281 4.6679 0.00000 282 5.7865 0.00000 283 6.0116 0.00000 284 6.3477 0.00000 285 6.4330 0.00000 286 6.6132 0.00000 287 6.6470 0.00000 288 6.7196 0.00000 289 6.8568 0.00000 290 6.9298 0.00000 291 7.0636 0.00000 292 7.1064 0.00000 293 7.1466 0.00000 294 7.2214 0.00000 295 7.3017 0.00000 296 7.3335 0.00000 297 7.3756 0.00000 298 7.4737 0.00000 299 7.5705 0.00000 300 7.6590 0.00000 301 7.6922 0.00000 302 7.6967 0.00000 303 7.7498 0.00000 304 7.7722 0.00000 305 7.7998 0.00000 306 7.8491 0.00000 307 7.8507 0.00000 308 7.9054 0.00000 309 7.9314 0.00000 310 8.0129 0.00000 311 8.0428 0.00000 312 8.0702 0.00000 313 8.0988 0.00000 314 8.1062 0.00000 315 8.1579 0.00000 316 8.1603 0.00000 317 8.1999 0.00000 318 8.2042 0.00000 319 8.2368 0.00000 320 8.2631 0.00000 321 8.2680 0.00000 322 8.2935 0.00000 323 8.3510 0.00000 324 8.4313 0.00000 325 8.4427 0.00000 326 8.4509 0.00000 327 8.5006 0.00000 328 8.5209 0.00000 329 8.5503 0.00000 330 8.6308 0.00000 331 8.6747 0.00000 332 8.6854 0.00000 333 8.7217 0.00000 334 8.7223 0.00000 335 8.7325 0.00000 336 8.7774 0.00000 337 8.7949 0.00000 338 8.8262 0.00000 339 8.9268 0.00000 340 8.9475 0.00000 341 8.9587 0.00000 342 8.9963 0.00000 343 9.0154 0.00000 344 9.0266 0.00000 345 9.0398 0.00000 346 9.0416 0.00000 347 9.1402 0.00000 348 9.1557 0.00000 349 9.2026 0.00000 350 9.2186 0.00000 351 9.2459 0.00000 352 9.3144 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9377 2.00000 2 -27.9377 2.00000 3 -27.6561 2.00000 4 -27.6561 2.00000 5 -27.5390 2.00000 6 -27.5390 2.00000 7 -27.5336 2.00000 8 -27.5336 2.00000 9 -23.4346 2.00000 10 -23.4265 2.00000 11 -23.3672 2.00000 12 -23.3622 2.00000 13 -23.1121 2.00000 14 -23.1055 2.00000 15 -23.0507 2.00000 16 -23.0470 2.00000 17 -19.9053 2.00000 18 -19.8671 2.00000 19 -19.8605 2.00000 20 -19.8225 2.00000 21 -19.7857 2.00000 22 -19.7625 2.00000 23 -19.7308 2.00000 24 -19.7289 2.00000 25 -19.6392 2.00000 26 -19.6389 2.00000 27 -19.6225 2.00000 28 -19.5986 2.00000 29 -19.5507 2.00000 30 -19.5416 2.00000 31 -19.5336 2.00000 32 -19.5279 2.00000 33 -19.5130 2.00000 34 -19.5112 2.00000 35 -19.4681 2.00000 36 -19.4677 2.00000 37 -19.2848 2.00000 38 -19.2466 2.00000 39 -19.2103 2.00000 40 -19.2037 2.00000 41 -19.1910 2.00000 42 -19.1909 2.00000 43 -19.1707 2.00000 44 -19.1706 2.00000 45 -19.1442 2.00000 46 -19.1437 2.00000 47 -19.0905 2.00000 48 -19.0883 2.00000 49 -19.0641 2.00000 50 -19.0318 2.00000 51 -18.9591 2.00000 52 -18.9235 2.00000 53 -18.9218 2.00000 54 -18.9103 2.00000 55 -18.8690 2.00000 56 -18.8579 2.00000 57 -18.8542 2.00000 58 -18.8530 2.00000 59 -18.8177 2.00000 60 -18.7975 2.00000 61 -18.7633 2.00000 62 -18.7372 2.00000 63 -13.3962 2.00000 64 -13.3962 2.00000 65 -12.8282 2.00000 66 -12.8275 2.00000 67 -12.7897 2.00000 68 -12.7892 2.00000 69 -12.6789 2.00000 70 -12.6784 2.00000 71 -11.4580 2.00000 72 -11.4576 2.00000 73 -11.4420 2.00000 74 -11.4411 2.00000 75 -11.4115 2.00000 76 -11.4113 2.00000 77 -11.1924 2.00000 78 -11.1922 2.00000 79 -11.1660 2.00000 80 -11.1656 2.00000 81 -11.1521 2.00000 82 -11.1516 2.00000 83 -11.1141 2.00000 84 -11.1140 2.00000 85 -11.0879 2.00000 86 -11.0879 2.00000 87 -11.0558 2.00000 88 -11.0557 2.00000 89 -11.0358 2.00000 90 -11.0355 2.00000 91 -11.0297 2.00000 92 -11.0295 2.00000 93 -11.0186 2.00000 94 -11.0186 2.00000 95 -9.4393 2.00000 96 -9.3033 2.00000 97 -9.2339 2.00000 98 -9.1066 2.00000 99 -9.0032 2.00000 100 -8.8782 2.00000 101 -8.7840 2.00000 102 -8.6748 2.00000 103 -7.9684 2.00000 104 -7.8393 2.00000 105 -7.8096 2.00000 106 -7.6753 2.00000 107 -7.6744 2.00000 108 -7.6531 2.00000 109 -7.6288 2.00000 110 -7.6267 2.00000 111 -7.5520 2.00000 112 -7.5506 2.00000 113 -7.4546 2.00000 114 -7.4287 2.00000 115 -7.4212 2.00000 116 -7.4107 2.00000 117 -7.3823 2.00000 118 -7.3720 2.00000 119 -7.2957 2.00000 120 -7.2918 2.00000 121 -7.2558 2.00000 122 -7.2191 2.00000 123 -7.1461 2.00000 124 -7.0648 2.00000 125 -6.9981 2.00000 126 -6.9963 2.00000 127 -6.9621 2.00000 128 -6.9253 2.00000 129 -6.7308 2.00000 130 -6.7078 2.00000 131 -6.6770 2.00000 132 -6.6364 2.00000 133 -6.5835 2.00000 134 -6.5713 2.00000 135 -6.5324 2.00000 136 -6.4909 2.00000 137 -6.4074 2.00000 138 -6.3594 2.00000 139 -6.3156 2.00000 140 -6.2336 2.00000 141 -6.2038 2.00000 142 -6.1850 2.00000 143 -6.0668 2.00000 144 -6.0654 2.00000 145 -5.9386 2.00000 146 -5.9216 2.00000 147 -5.7308 2.00000 148 -5.7090 2.00000 149 -5.3223 2.00000 150 -5.2872 2.00000 151 -5.2144 2.00000 152 -5.1771 2.00000 153 -4.8874 2.00000 154 -4.8748 2.00000 155 -4.8062 2.00000 156 -4.7533 2.00000 157 -4.7187 2.00000 158 -4.6942 2.00000 159 -4.5667 2.00000 160 -4.5534 2.00000 161 -4.4950 2.00000 162 -4.4773 2.00000 163 -4.4077 2.00000 164 -4.3923 2.00000 165 -4.3061 2.00000 166 -4.3041 2.00000 167 -4.1306 2.00000 168 -4.1004 2.00000 169 -3.8103 2.00000 170 -3.7595 2.00000 171 -3.7065 2.00000 172 -3.6746 2.00000 173 -3.6186 2.00000 174 -3.5893 2.00000 175 -3.5404 2.00000 176 -3.4975 2.00000 177 -3.4588 2.00000 178 -3.4372 2.00000 179 -3.3851 2.00000 180 -3.3661 2.00000 181 -3.2485 2.00000 182 -3.2460 2.00000 183 -3.2249 2.00000 184 -3.2125 2.00000 185 -3.1646 2.00000 186 -3.1594 2.00000 187 -3.1558 2.00000 188 -3.1495 2.00000 189 -3.1092 2.00000 190 -3.0819 2.00000 191 -3.0505 2.00000 192 -2.9639 2.00000 193 -2.9534 2.00000 194 -2.9282 2.00000 195 -2.9041 2.00000 196 -2.8850 2.00000 197 -2.8588 2.00000 198 -2.8187 2.00000 199 -2.7863 2.00000 200 -2.7284 2.00000 201 -2.6898 2.00000 202 -2.6803 2.00000 203 -2.5722 2.00000 204 -2.5539 2.00000 205 -2.5395 2.00000 206 -2.5318 2.00000 207 -2.5039 2.00000 208 -2.4900 2.00000 209 -2.4086 2.00000 210 -2.3773 2.00000 211 -2.2929 2.00000 212 -2.2924 2.00000 213 -2.2189 2.00000 214 -2.2058 2.00000 215 -2.1830 2.00000 216 -2.1517 2.00000 217 -2.1167 2.00000 218 -2.1056 2.00000 219 -2.0931 2.00000 220 -1.9998 2.00000 221 -1.9758 2.00000 222 -1.9491 2.00000 223 -1.8666 2.00000 224 -1.7682 2.00000 225 -1.7680 2.00000 226 -1.7547 2.00000 227 -1.7182 2.00000 228 -1.7075 2.00000 229 -1.5808 2.00000 230 -1.5798 2.00000 231 -1.5116 2.00000 232 -1.5105 2.00000 233 -1.4887 2.00000 234 -1.4393 2.00000 235 -1.3762 2.00000 236 -1.3599 2.00000 237 -1.3105 2.00000 238 -1.2798 2.00000 239 -1.2658 2.00000 240 -1.1870 2.00000 241 -1.1801 2.00000 242 -1.1625 2.00000 243 -1.1538 2.00000 244 -1.1358 2.00000 245 -1.1281 2.00000 246 -1.0916 2.00000 247 -1.0822 2.00000 248 -1.0754 2.00000 249 -1.0238 2.00000 250 -1.0085 2.00000 251 -0.9958 2.00000 252 -0.9818 2.00000 253 -0.9792 2.00000 254 -0.9534 2.00000 255 -0.9236 2.00000 256 -0.9111 2.00000 257 -0.8956 2.00000 258 -0.8784 2.00000 259 -0.8747 2.00000 260 -0.8496 2.00000 261 -0.8435 2.00000 262 -0.8156 2.00000 263 -0.7942 2.00000 264 -0.7723 2.00000 265 -0.7636 2.00000 266 -0.7616 2.00000 267 -0.7562 2.00000 268 -0.7492 2.00000 269 -0.7005 2.00000 270 -0.7004 2.00000 271 -0.6617 2.00000 272 -0.6312 2.00000 273 -0.6266 2.00000 274 -0.6048 2.00000 275 -0.5602 2.00000 276 -0.5522 2.00000 277 -0.5449 2.00000 278 -0.4865 2.00000 279 -0.3402 2.00000 280 -0.3299 2.00000 281 5.0319 0.00000 282 5.1755 0.00000 283 6.1070 0.00000 284 6.2125 0.00000 285 6.4712 0.00000 286 6.6411 0.00000 287 6.6599 0.00000 288 6.7574 0.00000 289 6.9077 0.00000 290 7.0094 0.00000 291 7.1195 0.00000 292 7.2043 0.00000 293 7.2719 0.00000 294 7.3146 0.00000 295 7.3273 0.00000 296 7.3407 0.00000 297 7.3929 0.00000 298 7.5187 0.00000 299 7.5574 0.00000 300 7.5863 0.00000 301 7.6453 0.00000 302 7.6485 0.00000 303 7.7244 0.00000 304 7.7568 0.00000 305 7.7892 0.00000 306 7.8083 0.00000 307 7.8867 0.00000 308 7.9426 0.00000 309 7.9450 0.00000 310 7.9504 0.00000 311 7.9747 0.00000 312 8.0196 0.00000 313 8.0659 0.00000 314 8.0671 0.00000 315 8.0999 0.00000 316 8.1341 0.00000 317 8.1641 0.00000 318 8.2116 0.00000 319 8.2253 0.00000 320 8.2642 0.00000 321 8.3360 0.00000 322 8.3526 0.00000 323 8.3816 0.00000 324 8.4187 0.00000 325 8.4553 0.00000 326 8.4807 0.00000 327 8.4987 0.00000 328 8.5103 0.00000 329 8.5541 0.00000 330 8.5627 0.00000 331 8.5635 0.00000 332 8.6557 0.00000 333 8.6632 0.00000 334 8.7103 0.00000 335 8.7406 0.00000 336 8.7955 0.00000 337 8.8051 0.00000 338 8.8610 0.00000 339 8.8867 0.00000 340 8.9496 0.00000 341 8.9524 0.00000 342 8.9969 0.00000 343 9.0123 0.00000 344 9.0561 0.00000 345 9.0597 0.00000 346 9.0597 0.00000 347 9.1514 0.00000 348 9.1850 0.00000 349 9.1942 0.00000 350 9.2271 0.00000 351 9.2331 0.00000 352 9.2514 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9377 2.00000 2 -27.9377 2.00000 3 -27.6562 2.00000 4 -27.6561 2.00000 5 -27.5391 2.00000 6 -27.5390 2.00000 7 -27.5337 2.00000 8 -27.5336 2.00000 9 -23.4338 2.00000 10 -23.4272 2.00000 11 -23.3681 2.00000 12 -23.3614 2.00000 13 -23.1126 2.00000 14 -23.1050 2.00000 15 -23.0502 2.00000 16 -23.0476 2.00000 17 -19.9061 2.00000 18 -19.8661 2.00000 19 -19.8611 2.00000 20 -19.8206 2.00000 21 -19.7842 2.00000 22 -19.7641 2.00000 23 -19.7315 2.00000 24 -19.7301 2.00000 25 -19.6424 2.00000 26 -19.6372 2.00000 27 -19.6227 2.00000 28 -19.5977 2.00000 29 -19.5504 2.00000 30 -19.5427 2.00000 31 -19.5337 2.00000 32 -19.5255 2.00000 33 -19.5154 2.00000 34 -19.5104 2.00000 35 -19.4682 2.00000 36 -19.4676 2.00000 37 -19.2820 2.00000 38 -19.2484 2.00000 39 -19.2130 2.00000 40 -19.2082 2.00000 41 -19.1920 2.00000 42 -19.1868 2.00000 43 -19.1725 2.00000 44 -19.1685 2.00000 45 -19.1440 2.00000 46 -19.1422 2.00000 47 -19.0959 2.00000 48 -19.0796 2.00000 49 -19.0595 2.00000 50 -19.0385 2.00000 51 -18.9601 2.00000 52 -18.9233 2.00000 53 -18.9212 2.00000 54 -18.9110 2.00000 55 -18.8696 2.00000 56 -18.8568 2.00000 57 -18.8537 2.00000 58 -18.8533 2.00000 59 -18.8181 2.00000 60 -18.7973 2.00000 61 -18.7635 2.00000 62 -18.7372 2.00000 63 -13.3970 2.00000 64 -13.3954 2.00000 65 -12.8311 2.00000 66 -12.8245 2.00000 67 -12.7911 2.00000 68 -12.7876 2.00000 69 -12.6804 2.00000 70 -12.6770 2.00000 71 -11.4583 2.00000 72 -11.4574 2.00000 73 -11.4418 2.00000 74 -11.4412 2.00000 75 -11.4115 2.00000 76 -11.4112 2.00000 77 -11.1934 2.00000 78 -11.1911 2.00000 79 -11.1667 2.00000 80 -11.1630 2.00000 81 -11.1543 2.00000 82 -11.1521 2.00000 83 -11.1187 2.00000 84 -11.1079 2.00000 85 -11.0917 2.00000 86 -11.0861 2.00000 87 -11.0574 2.00000 88 -11.0541 2.00000 89 -11.0386 2.00000 90 -11.0313 2.00000 91 -11.0304 2.00000 92 -11.0297 2.00000 93 -11.0197 2.00000 94 -11.0177 2.00000 95 -9.4500 2.00000 96 -9.2683 2.00000 97 -9.2400 2.00000 98 -9.0860 2.00000 99 -9.0420 2.00000 100 -8.8593 2.00000 101 -8.8527 2.00000 102 -8.6185 2.00000 103 -7.9729 2.00000 104 -7.8185 2.00000 105 -7.8162 2.00000 106 -7.7168 2.00000 107 -7.6640 2.00000 108 -7.6556 2.00000 109 -7.6296 2.00000 110 -7.6172 2.00000 111 -7.6033 2.00000 112 -7.4647 2.00000 113 -7.4544 2.00000 114 -7.4370 2.00000 115 -7.4331 2.00000 116 -7.4172 2.00000 117 -7.3741 2.00000 118 -7.3539 2.00000 119 -7.2939 2.00000 120 -7.2726 2.00000 121 -7.2547 2.00000 122 -7.2532 2.00000 123 -7.1873 2.00000 124 -7.0667 2.00000 125 -6.9974 2.00000 126 -6.9660 2.00000 127 -6.9626 2.00000 128 -6.8768 2.00000 129 -6.8014 2.00000 130 -6.7503 2.00000 131 -6.6270 2.00000 132 -6.6154 2.00000 133 -6.6015 2.00000 134 -6.5533 2.00000 135 -6.5258 2.00000 136 -6.5025 2.00000 137 -6.4112 2.00000 138 -6.3553 2.00000 139 -6.3320 2.00000 140 -6.2238 2.00000 141 -6.2045 2.00000 142 -6.1786 2.00000 143 -6.0757 2.00000 144 -6.0597 2.00000 145 -5.9482 2.00000 146 -5.9095 2.00000 147 -5.7225 2.00000 148 -5.7183 2.00000 149 -5.3342 2.00000 150 -5.2533 2.00000 151 -5.2426 2.00000 152 -5.1688 2.00000 153 -4.9123 2.00000 154 -4.8724 2.00000 155 -4.7695 2.00000 156 -4.7524 2.00000 157 -4.7311 2.00000 158 -4.6488 2.00000 159 -4.6297 2.00000 160 -4.5458 2.00000 161 -4.4769 2.00000 162 -4.4723 2.00000 163 -4.4547 2.00000 164 -4.3464 2.00000 165 -4.3232 2.00000 166 -4.3105 2.00000 167 -4.1375 2.00000 168 -4.0952 2.00000 169 -3.8264 2.00000 170 -3.7343 2.00000 171 -3.7281 2.00000 172 -3.6679 2.00000 173 -3.6149 2.00000 174 -3.6094 2.00000 175 -3.5003 2.00000 176 -3.4932 2.00000 177 -3.4866 2.00000 178 -3.3985 2.00000 179 -3.3960 2.00000 180 -3.3857 2.00000 181 -3.2809 2.00000 182 -3.2478 2.00000 183 -3.2169 2.00000 184 -3.2121 2.00000 185 -3.1765 2.00000 186 -3.1542 2.00000 187 -3.1459 2.00000 188 -3.1381 2.00000 189 -3.0854 2.00000 190 -3.0842 2.00000 191 -3.0584 2.00000 192 -2.9886 2.00000 193 -2.9697 2.00000 194 -2.9172 2.00000 195 -2.8912 2.00000 196 -2.8700 2.00000 197 -2.8528 2.00000 198 -2.8054 2.00000 199 -2.7722 2.00000 200 -2.7266 2.00000 201 -2.7057 2.00000 202 -2.6614 2.00000 203 -2.5672 2.00000 204 -2.5647 2.00000 205 -2.5436 2.00000 206 -2.5341 2.00000 207 -2.5264 2.00000 208 -2.4722 2.00000 209 -2.4192 2.00000 210 -2.3762 2.00000 211 -2.3171 2.00000 212 -2.2634 2.00000 213 -2.2122 2.00000 214 -2.1911 2.00000 215 -2.1829 2.00000 216 -2.1654 2.00000 217 -2.1599 2.00000 218 -2.1047 2.00000 219 -2.0080 2.00000 220 -2.0079 2.00000 221 -1.9765 2.00000 222 -1.9624 2.00000 223 -1.8929 2.00000 224 -1.7725 2.00000 225 -1.7678 2.00000 226 -1.7524 2.00000 227 -1.7514 2.00000 228 -1.6982 2.00000 229 -1.5828 2.00000 230 -1.5653 2.00000 231 -1.5128 2.00000 232 -1.5025 2.00000 233 -1.4922 2.00000 234 -1.4318 2.00000 235 -1.3811 2.00000 236 -1.3535 2.00000 237 -1.3094 2.00000 238 -1.2727 2.00000 239 -1.2673 2.00000 240 -1.2222 2.00000 241 -1.1939 2.00000 242 -1.1710 2.00000 243 -1.1507 2.00000 244 -1.1476 2.00000 245 -1.1130 2.00000 246 -1.1013 2.00000 247 -1.0504 2.00000 248 -1.0457 2.00000 249 -1.0340 2.00000 250 -1.0248 2.00000 251 -0.9911 2.00000 252 -0.9899 2.00000 253 -0.9641 2.00000 254 -0.9362 2.00000 255 -0.9320 2.00000 256 -0.8960 2.00000 257 -0.8941 2.00000 258 -0.8837 2.00000 259 -0.8814 2.00000 260 -0.8668 2.00000 261 -0.8471 2.00000 262 -0.8304 2.00000 263 -0.8098 2.00000 264 -0.7836 2.00000 265 -0.7781 2.00000 266 -0.7585 2.00000 267 -0.7400 2.00000 268 -0.7135 2.00000 269 -0.6959 2.00000 270 -0.6864 2.00000 271 -0.6589 2.00000 272 -0.6510 2.00000 273 -0.6289 2.00000 274 -0.6044 2.00000 275 -0.5721 2.00000 276 -0.5522 2.00000 277 -0.5483 2.00000 278 -0.4849 2.00000 279 -0.3363 2.00000 280 -0.3244 2.00000 281 5.2220 0.00000 282 5.4057 0.00000 283 5.4294 0.00000 284 6.0179 0.00000 285 6.5874 0.00000 286 6.6563 0.00000 287 6.8760 0.00000 288 6.9155 0.00000 289 6.9845 0.00000 290 7.0739 0.00000 291 7.1442 0.00000 292 7.1541 0.00000 293 7.3076 0.00000 294 7.3371 0.00000 295 7.3691 0.00000 296 7.3853 0.00000 297 7.3938 0.00000 298 7.4275 0.00000 299 7.4440 0.00000 300 7.5422 0.00000 301 7.6163 0.00000 302 7.7122 0.00000 303 7.7487 0.00000 304 7.8060 0.00000 305 7.8289 0.00000 306 7.8409 0.00000 307 7.8854 0.00000 308 7.8901 0.00000 309 7.9004 0.00000 310 7.9787 0.00000 311 8.0020 0.00000 312 8.0179 0.00000 313 8.0603 0.00000 314 8.0691 0.00000 315 8.1074 0.00000 316 8.1122 0.00000 317 8.1536 0.00000 318 8.1570 0.00000 319 8.1763 0.00000 320 8.2673 0.00000 321 8.2680 0.00000 322 8.2895 0.00000 323 8.3825 0.00000 324 8.4387 0.00000 325 8.4418 0.00000 326 8.4950 0.00000 327 8.5191 0.00000 328 8.5330 0.00000 329 8.5461 0.00000 330 8.5952 0.00000 331 8.6711 0.00000 332 8.7116 0.00000 333 8.7354 0.00000 334 8.7500 0.00000 335 8.7506 0.00000 336 8.7709 0.00000 337 8.7836 0.00000 338 8.7980 0.00000 339 8.8046 0.00000 340 8.8454 0.00000 341 8.9013 0.00000 342 8.9379 0.00000 343 8.9644 0.00000 344 9.0065 0.00000 345 9.0619 0.00000 346 9.0714 0.00000 347 9.0742 0.00000 348 9.1796 0.00000 349 9.1828 0.00000 350 9.1835 0.00000 351 9.2433 0.00000 352 9.2523 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9377 2.00000 2 -27.9377 2.00000 3 -27.6562 2.00000 4 -27.6561 2.00000 5 -27.5391 2.00000 6 -27.5390 2.00000 7 -27.5337 2.00000 8 -27.5336 2.00000 9 -23.4350 2.00000 10 -23.4253 2.00000 11 -23.3662 2.00000 12 -23.3629 2.00000 13 -23.1119 2.00000 14 -23.1063 2.00000 15 -23.0514 2.00000 16 -23.0467 2.00000 17 -19.9161 2.00000 18 -19.8807 2.00000 19 -19.8525 2.00000 20 -19.8073 2.00000 21 -19.7796 2.00000 22 -19.7743 2.00000 23 -19.7253 2.00000 24 -19.7235 2.00000 25 -19.6444 2.00000 26 -19.6343 2.00000 27 -19.6139 2.00000 28 -19.6036 2.00000 29 -19.5623 2.00000 30 -19.5594 2.00000 31 -19.5307 2.00000 32 -19.5164 2.00000 33 -19.5156 2.00000 34 -19.4940 2.00000 35 -19.4721 2.00000 36 -19.4662 2.00000 37 -19.2795 2.00000 38 -19.2435 2.00000 39 -19.2045 2.00000 40 -19.2002 2.00000 41 -19.1952 2.00000 42 -19.1939 2.00000 43 -19.1737 2.00000 44 -19.1689 2.00000 45 -19.1435 2.00000 46 -19.1374 2.00000 47 -19.0870 2.00000 48 -19.0853 2.00000 49 -19.0789 2.00000 50 -19.0308 2.00000 51 -18.9584 2.00000 52 -18.9251 2.00000 53 -18.9233 2.00000 54 -18.9134 2.00000 55 -18.8687 2.00000 56 -18.8586 2.00000 57 -18.8570 2.00000 58 -18.8559 2.00000 59 -18.8168 2.00000 60 -18.7967 2.00000 61 -18.7633 2.00000 62 -18.7373 2.00000 63 -13.3995 2.00000 64 -13.3989 2.00000 65 -12.8312 2.00000 66 -12.8256 2.00000 67 -12.7828 2.00000 68 -12.7813 2.00000 69 -12.6807 2.00000 70 -12.6762 2.00000 71 -11.4590 2.00000 72 -11.4583 2.00000 73 -11.4429 2.00000 74 -11.4407 2.00000 75 -11.4158 2.00000 76 -11.4152 2.00000 77 -11.1929 2.00000 78 -11.1905 2.00000 79 -11.1676 2.00000 80 -11.1622 2.00000 81 -11.1529 2.00000 82 -11.1526 2.00000 83 -11.1198 2.00000 84 -11.1089 2.00000 85 -11.0919 2.00000 86 -11.0850 2.00000 87 -11.0574 2.00000 88 -11.0538 2.00000 89 -11.0373 2.00000 90 -11.0320 2.00000 91 -11.0308 2.00000 92 -11.0307 2.00000 93 -11.0202 2.00000 94 -11.0168 2.00000 95 -9.4074 2.00000 96 -9.2126 2.00000 97 -9.2032 2.00000 98 -9.1031 2.00000 99 -9.0157 2.00000 100 -8.9006 2.00000 101 -8.8916 2.00000 102 -8.7305 2.00000 103 -7.9314 2.00000 104 -7.8740 2.00000 105 -7.8584 2.00000 106 -7.7018 2.00000 107 -7.6956 2.00000 108 -7.6632 2.00000 109 -7.6257 2.00000 110 -7.5979 2.00000 111 -7.5621 2.00000 112 -7.4984 2.00000 113 -7.4900 2.00000 114 -7.4562 2.00000 115 -7.4333 2.00000 116 -7.4045 2.00000 117 -7.3717 2.00000 118 -7.3409 2.00000 119 -7.3071 2.00000 120 -7.2863 2.00000 121 -7.2588 2.00000 122 -7.1732 2.00000 123 -7.1663 2.00000 124 -7.0857 2.00000 125 -7.0454 2.00000 126 -6.9305 2.00000 127 -6.8848 2.00000 128 -6.8770 2.00000 129 -6.7453 2.00000 130 -6.7258 2.00000 131 -6.6875 2.00000 132 -6.6423 2.00000 133 -6.5671 2.00000 134 -6.5538 2.00000 135 -6.5286 2.00000 136 -6.4876 2.00000 137 -6.3692 2.00000 138 -6.3175 2.00000 139 -6.2886 2.00000 140 -6.2635 2.00000 141 -6.2605 2.00000 142 -6.1400 2.00000 143 -6.1284 2.00000 144 -6.1121 2.00000 145 -5.9358 2.00000 146 -5.9221 2.00000 147 -5.7334 2.00000 148 -5.6983 2.00000 149 -5.3498 2.00000 150 -5.2495 2.00000 151 -5.1878 2.00000 152 -5.1427 2.00000 153 -4.9503 2.00000 154 -4.8614 2.00000 155 -4.7962 2.00000 156 -4.7709 2.00000 157 -4.7301 2.00000 158 -4.6321 2.00000 159 -4.5922 2.00000 160 -4.5702 2.00000 161 -4.5176 2.00000 162 -4.5073 2.00000 163 -4.4269 2.00000 164 -4.3385 2.00000 165 -4.2893 2.00000 166 -4.2522 2.00000 167 -4.2122 2.00000 168 -4.1898 2.00000 169 -3.7987 2.00000 170 -3.7869 2.00000 171 -3.7539 2.00000 172 -3.6293 2.00000 173 -3.5842 2.00000 174 -3.5496 2.00000 175 -3.4630 2.00000 176 -3.4358 2.00000 177 -3.3954 2.00000 178 -3.3412 2.00000 179 -3.3380 2.00000 180 -3.3057 2.00000 181 -3.3028 2.00000 182 -3.2402 2.00000 183 -3.1999 2.00000 184 -3.1952 2.00000 185 -3.1709 2.00000 186 -3.1701 2.00000 187 -3.1365 2.00000 188 -3.1304 2.00000 189 -3.1056 2.00000 190 -3.0785 2.00000 191 -3.0611 2.00000 192 -3.0431 2.00000 193 -3.0057 2.00000 194 -2.9509 2.00000 195 -2.9311 2.00000 196 -2.8929 2.00000 197 -2.8828 2.00000 198 -2.8529 2.00000 199 -2.7904 2.00000 200 -2.7642 2.00000 201 -2.7189 2.00000 202 -2.6500 2.00000 203 -2.6169 2.00000 204 -2.5977 2.00000 205 -2.5974 2.00000 206 -2.5936 2.00000 207 -2.5273 2.00000 208 -2.5153 2.00000 209 -2.3975 2.00000 210 -2.3807 2.00000 211 -2.2821 2.00000 212 -2.2310 2.00000 213 -2.2310 2.00000 214 -2.1953 2.00000 215 -2.1842 2.00000 216 -2.1755 2.00000 217 -2.1300 2.00000 218 -2.0333 2.00000 219 -2.0123 2.00000 220 -1.9632 2.00000 221 -1.9347 2.00000 222 -1.9207 2.00000 223 -1.8612 2.00000 224 -1.7833 2.00000 225 -1.7555 2.00000 226 -1.7482 2.00000 227 -1.7341 2.00000 228 -1.7219 2.00000 229 -1.5552 2.00000 230 -1.5550 2.00000 231 -1.5141 2.00000 232 -1.5122 2.00000 233 -1.4930 2.00000 234 -1.4550 2.00000 235 -1.3951 2.00000 236 -1.3746 2.00000 237 -1.3026 2.00000 238 -1.2988 2.00000 239 -1.2687 2.00000 240 -1.1918 2.00000 241 -1.1723 2.00000 242 -1.1562 2.00000 243 -1.1473 2.00000 244 -1.1402 2.00000 245 -1.1306 2.00000 246 -1.0963 2.00000 247 -1.0671 2.00000 248 -1.0391 2.00000 249 -1.0385 2.00000 250 -1.0284 2.00000 251 -0.9829 2.00000 252 -0.9580 2.00000 253 -0.9470 2.00000 254 -0.9450 2.00000 255 -0.9259 2.00000 256 -0.9060 2.00000 257 -0.8966 2.00000 258 -0.8928 2.00000 259 -0.8823 2.00000 260 -0.8671 2.00000 261 -0.8664 2.00000 262 -0.8425 2.00000 263 -0.8255 2.00000 264 -0.8077 2.00000 265 -0.7941 2.00000 266 -0.7670 2.00000 267 -0.7454 2.00000 268 -0.7452 2.00000 269 -0.7132 2.00000 270 -0.6965 2.00000 271 -0.6928 2.00000 272 -0.6396 2.00000 273 -0.6328 2.00000 274 -0.6154 2.00000 275 -0.5630 2.00000 276 -0.5565 2.00000 277 -0.5378 2.00000 278 -0.5314 2.00000 279 -0.3357 2.00000 280 -0.3109 2.00000 281 5.2636 0.00000 282 5.4472 0.00000 283 6.2275 0.00000 284 6.2531 0.00000 285 6.3489 0.00000 286 6.4439 0.00000 287 6.6580 0.00000 288 6.8031 0.00000 289 6.8119 0.00000 290 6.8749 0.00000 291 7.0205 0.00000 292 7.0927 0.00000 293 7.1165 0.00000 294 7.1486 0.00000 295 7.2844 0.00000 296 7.3024 0.00000 297 7.3146 0.00000 298 7.3506 0.00000 299 7.3726 0.00000 300 7.6199 0.00000 301 7.6206 0.00000 302 7.6327 0.00000 303 7.7367 0.00000 304 7.7609 0.00000 305 7.7783 0.00000 306 7.8460 0.00000 307 7.8693 0.00000 308 7.9581 0.00000 309 7.9639 0.00000 310 8.0354 0.00000 311 8.0678 0.00000 312 8.0713 0.00000 313 8.0776 0.00000 314 8.0988 0.00000 315 8.1214 0.00000 316 8.2011 0.00000 317 8.2475 0.00000 318 8.2486 0.00000 319 8.2740 0.00000 320 8.2850 0.00000 321 8.3550 0.00000 322 8.4142 0.00000 323 8.4352 0.00000 324 8.4464 0.00000 325 8.4895 0.00000 326 8.4900 0.00000 327 8.5369 0.00000 328 8.5962 0.00000 329 8.6141 0.00000 330 8.6146 0.00000 331 8.6254 0.00000 332 8.7726 0.00000 333 8.7866 0.00000 334 8.7965 0.00000 335 8.7978 0.00000 336 8.8157 0.00000 337 8.8570 0.00000 338 8.8926 0.00000 339 8.9011 0.00000 340 8.9053 0.00000 341 8.9267 0.00000 342 8.9673 0.00000 343 8.9769 0.00000 344 8.9944 0.00000 345 9.0817 0.00000 346 9.1099 0.00000 347 9.1185 0.00000 348 9.1285 0.00000 349 9.1348 0.00000 350 9.1405 0.00000 351 9.2411 0.00000 352 9.2630 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9377 2.00000 2 -27.9377 2.00000 3 -27.6561 2.00000 4 -27.6561 2.00000 5 -27.5390 2.00000 6 -27.5390 2.00000 7 -27.5336 2.00000 8 -27.5336 2.00000 9 -23.4343 2.00000 10 -23.4261 2.00000 11 -23.3671 2.00000 12 -23.3620 2.00000 13 -23.1124 2.00000 14 -23.1059 2.00000 15 -23.0509 2.00000 16 -23.0472 2.00000 17 -19.9156 2.00000 18 -19.8815 2.00000 19 -19.8525 2.00000 20 -19.8088 2.00000 21 -19.7780 2.00000 22 -19.7722 2.00000 23 -19.7264 2.00000 24 -19.7260 2.00000 25 -19.6396 2.00000 26 -19.6372 2.00000 27 -19.6163 2.00000 28 -19.6038 2.00000 29 -19.5635 2.00000 30 -19.5575 2.00000 31 -19.5320 2.00000 32 -19.5167 2.00000 33 -19.5130 2.00000 34 -19.4974 2.00000 35 -19.4693 2.00000 36 -19.4672 2.00000 37 -19.2770 2.00000 38 -19.2457 2.00000 39 -19.2075 2.00000 40 -19.2036 2.00000 41 -19.1946 2.00000 42 -19.1907 2.00000 43 -19.1724 2.00000 44 -19.1712 2.00000 45 -19.1427 2.00000 46 -19.1371 2.00000 47 -19.0909 2.00000 48 -19.0839 2.00000 49 -19.0690 2.00000 50 -19.0366 2.00000 51 -18.9594 2.00000 52 -18.9252 2.00000 53 -18.9226 2.00000 54 -18.9137 2.00000 55 -18.8694 2.00000 56 -18.8582 2.00000 57 -18.8569 2.00000 58 -18.8553 2.00000 59 -18.8172 2.00000 60 -18.7967 2.00000 61 -18.7633 2.00000 62 -18.7375 2.00000 63 -13.3994 2.00000 64 -13.3991 2.00000 65 -12.8285 2.00000 66 -12.8285 2.00000 67 -12.7822 2.00000 68 -12.7818 2.00000 69 -12.6784 2.00000 70 -12.6782 2.00000 71 -11.4589 2.00000 72 -11.4586 2.00000 73 -11.4422 2.00000 74 -11.4414 2.00000 75 -11.4156 2.00000 76 -11.4153 2.00000 77 -11.1918 2.00000 78 -11.1917 2.00000 79 -11.1663 2.00000 80 -11.1657 2.00000 81 -11.1521 2.00000 82 -11.1515 2.00000 83 -11.1151 2.00000 84 -11.1150 2.00000 85 -11.0879 2.00000 86 -11.0879 2.00000 87 -11.0556 2.00000 88 -11.0555 2.00000 89 -11.0352 2.00000 90 -11.0350 2.00000 91 -11.0307 2.00000 92 -11.0305 2.00000 93 -11.0184 2.00000 94 -11.0183 2.00000 95 -9.4071 2.00000 96 -9.2124 2.00000 97 -9.2016 2.00000 98 -9.0974 2.00000 99 -9.0172 2.00000 100 -8.9090 2.00000 101 -8.8927 2.00000 102 -8.7271 2.00000 103 -7.9306 2.00000 104 -7.8718 2.00000 105 -7.8622 2.00000 106 -7.7026 2.00000 107 -7.7005 2.00000 108 -7.6359 2.00000 109 -7.6313 2.00000 110 -7.5992 2.00000 111 -7.5706 2.00000 112 -7.5476 2.00000 113 -7.4975 2.00000 114 -7.4263 2.00000 115 -7.4031 2.00000 116 -7.3833 2.00000 117 -7.3670 2.00000 118 -7.3669 2.00000 119 -7.2980 2.00000 120 -7.2830 2.00000 121 -7.2574 2.00000 122 -7.1855 2.00000 123 -7.1726 2.00000 124 -7.0834 2.00000 125 -7.0532 2.00000 126 -6.9241 2.00000 127 -6.8865 2.00000 128 -6.8749 2.00000 129 -6.7507 2.00000 130 -6.7214 2.00000 131 -6.6922 2.00000 132 -6.6611 2.00000 133 -6.5647 2.00000 134 -6.5437 2.00000 135 -6.5201 2.00000 136 -6.5128 2.00000 137 -6.3531 2.00000 138 -6.2929 2.00000 139 -6.2874 2.00000 140 -6.2760 2.00000 141 -6.2602 2.00000 142 -6.1348 2.00000 143 -6.1305 2.00000 144 -6.1252 2.00000 145 -5.9338 2.00000 146 -5.9230 2.00000 147 -5.7236 2.00000 148 -5.7086 2.00000 149 -5.3218 2.00000 150 -5.2599 2.00000 151 -5.1855 2.00000 152 -5.1729 2.00000 153 -4.9092 2.00000 154 -4.9054 2.00000 155 -4.7837 2.00000 156 -4.7383 2.00000 157 -4.7233 2.00000 158 -4.6935 2.00000 159 -4.5653 2.00000 160 -4.5391 2.00000 161 -4.5349 2.00000 162 -4.5105 2.00000 163 -4.4010 2.00000 164 -4.3902 2.00000 165 -4.2867 2.00000 166 -4.2600 2.00000 167 -4.2152 2.00000 168 -4.1861 2.00000 169 -3.8072 2.00000 170 -3.7892 2.00000 171 -3.7422 2.00000 172 -3.6145 2.00000 173 -3.5732 2.00000 174 -3.5727 2.00000 175 -3.4782 2.00000 176 -3.4205 2.00000 177 -3.3736 2.00000 178 -3.3363 2.00000 179 -3.3326 2.00000 180 -3.3297 2.00000 181 -3.3130 2.00000 182 -3.2249 2.00000 183 -3.2107 2.00000 184 -3.2056 2.00000 185 -3.1790 2.00000 186 -3.1649 2.00000 187 -3.1481 2.00000 188 -3.1094 2.00000 189 -3.0960 2.00000 190 -3.0765 2.00000 191 -3.0586 2.00000 192 -3.0281 2.00000 193 -3.0150 2.00000 194 -2.9376 2.00000 195 -2.9203 2.00000 196 -2.9104 2.00000 197 -2.8668 2.00000 198 -2.8370 2.00000 199 -2.7769 2.00000 200 -2.7657 2.00000 201 -2.7213 2.00000 202 -2.7105 2.00000 203 -2.6223 2.00000 204 -2.6174 2.00000 205 -2.5888 2.00000 206 -2.5653 2.00000 207 -2.5308 2.00000 208 -2.5265 2.00000 209 -2.3887 2.00000 210 -2.3587 2.00000 211 -2.2673 2.00000 212 -2.2524 2.00000 213 -2.2123 2.00000 214 -2.2116 2.00000 215 -2.1815 2.00000 216 -2.1581 2.00000 217 -2.1535 2.00000 218 -2.0472 2.00000 219 -2.0153 2.00000 220 -1.9668 2.00000 221 -1.9403 2.00000 222 -1.9010 2.00000 223 -1.8690 2.00000 224 -1.7810 2.00000 225 -1.7590 2.00000 226 -1.7472 2.00000 227 -1.7457 2.00000 228 -1.7342 2.00000 229 -1.5561 2.00000 230 -1.5500 2.00000 231 -1.5226 2.00000 232 -1.5050 2.00000 233 -1.4602 2.00000 234 -1.4579 2.00000 235 -1.3995 2.00000 236 -1.3702 2.00000 237 -1.3122 2.00000 238 -1.3022 2.00000 239 -1.2711 2.00000 240 -1.1924 2.00000 241 -1.1657 2.00000 242 -1.1581 2.00000 243 -1.1477 2.00000 244 -1.1475 2.00000 245 -1.1168 2.00000 246 -1.1027 2.00000 247 -1.0792 2.00000 248 -1.0336 2.00000 249 -1.0226 2.00000 250 -1.0043 2.00000 251 -0.9949 2.00000 252 -0.9780 2.00000 253 -0.9642 2.00000 254 -0.9597 2.00000 255 -0.9425 2.00000 256 -0.9189 2.00000 257 -0.8890 2.00000 258 -0.8748 2.00000 259 -0.8672 2.00000 260 -0.8564 2.00000 261 -0.8505 2.00000 262 -0.8208 2.00000 263 -0.8032 2.00000 264 -0.7987 2.00000 265 -0.7941 2.00000 266 -0.7819 2.00000 267 -0.7645 2.00000 268 -0.7594 2.00000 269 -0.7075 2.00000 270 -0.6958 2.00000 271 -0.6827 2.00000 272 -0.6670 2.00000 273 -0.6262 2.00000 274 -0.6201 2.00000 275 -0.5962 2.00000 276 -0.5564 2.00000 277 -0.5482 2.00000 278 -0.4810 2.00000 279 -0.3360 2.00000 280 -0.3275 2.00000 281 5.4335 0.00000 282 5.6713 0.00000 283 5.8205 0.00000 284 5.8923 0.00000 285 6.4126 0.00000 286 6.4974 0.00000 287 6.6209 0.00000 288 6.7735 0.00000 289 6.8013 0.00000 290 6.9175 0.00000 291 7.0873 0.00000 292 7.1027 0.00000 293 7.2048 0.00000 294 7.2612 0.00000 295 7.3255 0.00000 296 7.3315 0.00000 297 7.3718 0.00000 298 7.4673 0.00000 299 7.5292 0.00000 300 7.5330 0.00000 301 7.5892 0.00000 302 7.6282 0.00000 303 7.6486 0.00000 304 7.7819 0.00000 305 7.8335 0.00000 306 7.8452 0.00000 307 7.9110 0.00000 308 7.9180 0.00000 309 7.9402 0.00000 310 7.9694 0.00000 311 8.0463 0.00000 312 8.0651 0.00000 313 8.0698 0.00000 314 8.1148 0.00000 315 8.1454 0.00000 316 8.1988 0.00000 317 8.2213 0.00000 318 8.2307 0.00000 319 8.2578 0.00000 320 8.2655 0.00000 321 8.3832 0.00000 322 8.3934 0.00000 323 8.4060 0.00000 324 8.4510 0.00000 325 8.4979 0.00000 326 8.4985 0.00000 327 8.5223 0.00000 328 8.5509 0.00000 329 8.5760 0.00000 330 8.5922 0.00000 331 8.6481 0.00000 332 8.6489 0.00000 333 8.6686 0.00000 334 8.7499 0.00000 335 8.7888 0.00000 336 8.8122 0.00000 337 8.8230 0.00000 338 8.8283 0.00000 339 8.8805 0.00000 340 8.9200 0.00000 341 8.9348 0.00000 342 9.0131 0.00000 343 9.0745 0.00000 344 9.0891 0.00000 345 9.1018 0.00000 346 9.1316 0.00000 347 9.1534 0.00000 348 9.1723 0.00000 349 9.1816 0.00000 350 9.2018 0.00000 351 9.2214 0.00000 352 9.3003 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9377 2.00000 2 -27.9377 2.00000 3 -27.6562 2.00000 4 -27.6561 2.00000 5 -27.5391 2.00000 6 -27.5390 2.00000 7 -27.5337 2.00000 8 -27.5336 2.00000 9 -23.4335 2.00000 10 -23.4269 2.00000 11 -23.3680 2.00000 12 -23.3612 2.00000 13 -23.1129 2.00000 14 -23.1054 2.00000 15 -23.0504 2.00000 16 -23.0477 2.00000 17 -19.9160 2.00000 18 -19.8808 2.00000 19 -19.8534 2.00000 20 -19.8059 2.00000 21 -19.7766 2.00000 22 -19.7742 2.00000 23 -19.7306 2.00000 24 -19.7249 2.00000 25 -19.6385 2.00000 26 -19.6382 2.00000 27 -19.6142 2.00000 28 -19.6039 2.00000 29 -19.5616 2.00000 30 -19.5605 2.00000 31 -19.5332 2.00000 32 -19.5139 2.00000 33 -19.5121 2.00000 34 -19.5013 2.00000 35 -19.4698 2.00000 36 -19.4653 2.00000 37 -19.2741 2.00000 38 -19.2473 2.00000 39 -19.2102 2.00000 40 -19.2082 2.00000 41 -19.1949 2.00000 42 -19.1868 2.00000 43 -19.1733 2.00000 44 -19.1708 2.00000 45 -19.1420 2.00000 46 -19.1372 2.00000 47 -19.0953 2.00000 48 -19.0742 2.00000 49 -19.0666 2.00000 50 -19.0418 2.00000 51 -18.9592 2.00000 52 -18.9253 2.00000 53 -18.9233 2.00000 54 -18.9142 2.00000 55 -18.8702 2.00000 56 -18.8580 2.00000 57 -18.8567 2.00000 58 -18.8542 2.00000 59 -18.8175 2.00000 60 -18.7966 2.00000 61 -18.7634 2.00000 62 -18.7375 2.00000 63 -13.3998 2.00000 64 -13.3986 2.00000 65 -12.8309 2.00000 66 -12.8261 2.00000 67 -12.7834 2.00000 68 -12.7804 2.00000 69 -12.6806 2.00000 70 -12.6760 2.00000 71 -11.4589 2.00000 72 -11.4587 2.00000 73 -11.4437 2.00000 74 -11.4399 2.00000 75 -11.4156 2.00000 76 -11.4154 2.00000 77 -11.1929 2.00000 78 -11.1905 2.00000 79 -11.1672 2.00000 80 -11.1631 2.00000 81 -11.1538 2.00000 82 -11.1521 2.00000 83 -11.1203 2.00000 84 -11.1083 2.00000 85 -11.0915 2.00000 86 -11.0859 2.00000 87 -11.0579 2.00000 88 -11.0533 2.00000 89 -11.0375 2.00000 90 -11.0316 2.00000 91 -11.0313 2.00000 92 -11.0306 2.00000 93 -11.0202 2.00000 94 -11.0167 2.00000 95 -9.4068 2.00000 96 -9.2112 2.00000 97 -9.1996 2.00000 98 -9.0897 2.00000 99 -9.0247 2.00000 100 -8.9095 2.00000 101 -8.8996 2.00000 102 -8.7228 2.00000 103 -7.9318 2.00000 104 -7.8704 2.00000 105 -7.8624 2.00000 106 -7.7150 2.00000 107 -7.6883 2.00000 108 -7.6365 2.00000 109 -7.6304 2.00000 110 -7.6074 2.00000 111 -7.5931 2.00000 112 -7.4990 2.00000 113 -7.4978 2.00000 114 -7.4489 2.00000 115 -7.4171 2.00000 116 -7.3874 2.00000 117 -7.3599 2.00000 118 -7.3217 2.00000 119 -7.3054 2.00000 120 -7.2776 2.00000 121 -7.2677 2.00000 122 -7.2082 2.00000 123 -7.1693 2.00000 124 -7.0968 2.00000 125 -7.0414 2.00000 126 -6.9162 2.00000 127 -6.8781 2.00000 128 -6.8626 2.00000 129 -6.7590 2.00000 130 -6.7531 2.00000 131 -6.6822 2.00000 132 -6.6205 2.00000 133 -6.5996 2.00000 134 -6.5993 2.00000 135 -6.5120 2.00000 136 -6.4817 2.00000 137 -6.3279 2.00000 138 -6.2908 2.00000 139 -6.2878 2.00000 140 -6.2807 2.00000 141 -6.2596 2.00000 142 -6.1573 2.00000 143 -6.1293 2.00000 144 -6.1105 2.00000 145 -5.9475 2.00000 146 -5.9064 2.00000 147 -5.7206 2.00000 148 -5.7170 2.00000 149 -5.3128 2.00000 150 -5.2335 2.00000 151 -5.2030 2.00000 152 -5.1826 2.00000 153 -4.9263 2.00000 154 -4.8986 2.00000 155 -4.7815 2.00000 156 -4.7773 2.00000 157 -4.7198 2.00000 158 -4.6323 2.00000 159 -4.5852 2.00000 160 -4.5318 2.00000 161 -4.5229 2.00000 162 -4.5174 2.00000 163 -4.4391 2.00000 164 -4.3814 2.00000 165 -4.2809 2.00000 166 -4.2676 2.00000 167 -4.2120 2.00000 168 -4.1928 2.00000 169 -3.7998 2.00000 170 -3.7888 2.00000 171 -3.7561 2.00000 172 -3.6082 2.00000 173 -3.5987 2.00000 174 -3.5426 2.00000 175 -3.4556 2.00000 176 -3.4057 2.00000 177 -3.3676 2.00000 178 -3.3661 2.00000 179 -3.3258 2.00000 180 -3.3228 2.00000 181 -3.3097 2.00000 182 -3.2513 2.00000 183 -3.2187 2.00000 184 -3.1993 2.00000 185 -3.1589 2.00000 186 -3.1557 2.00000 187 -3.1491 2.00000 188 -3.1126 2.00000 189 -3.0832 2.00000 190 -3.0696 2.00000 191 -3.0658 2.00000 192 -3.0262 2.00000 193 -3.0142 2.00000 194 -2.9500 2.00000 195 -2.9374 2.00000 196 -2.9340 2.00000 197 -2.8668 2.00000 198 -2.8118 2.00000 199 -2.7913 2.00000 200 -2.7558 2.00000 201 -2.7113 2.00000 202 -2.6964 2.00000 203 -2.6190 2.00000 204 -2.6141 2.00000 205 -2.6026 2.00000 206 -2.5541 2.00000 207 -2.5268 2.00000 208 -2.5209 2.00000 209 -2.4265 2.00000 210 -2.3428 2.00000 211 -2.2674 2.00000 212 -2.2368 2.00000 213 -2.2296 2.00000 214 -2.2016 2.00000 215 -2.1800 2.00000 216 -2.1569 2.00000 217 -2.1567 2.00000 218 -2.0573 2.00000 219 -2.0098 2.00000 220 -1.9741 2.00000 221 -1.9380 2.00000 222 -1.9098 2.00000 223 -1.8711 2.00000 224 -1.7761 2.00000 225 -1.7713 2.00000 226 -1.7560 2.00000 227 -1.7497 2.00000 228 -1.7349 2.00000 229 -1.5486 2.00000 230 -1.5474 2.00000 231 -1.5266 2.00000 232 -1.5029 2.00000 233 -1.4536 2.00000 234 -1.4444 2.00000 235 -1.3881 2.00000 236 -1.3734 2.00000 237 -1.3049 2.00000 238 -1.2978 2.00000 239 -1.2650 2.00000 240 -1.2242 2.00000 241 -1.1887 2.00000 242 -1.1857 2.00000 243 -1.1568 2.00000 244 -1.1376 2.00000 245 -1.1230 2.00000 246 -1.1173 2.00000 247 -1.0506 2.00000 248 -1.0492 2.00000 249 -1.0211 2.00000 250 -0.9954 2.00000 251 -0.9907 2.00000 252 -0.9631 2.00000 253 -0.9439 2.00000 254 -0.9265 2.00000 255 -0.9218 2.00000 256 -0.9047 2.00000 257 -0.8950 2.00000 258 -0.8942 2.00000 259 -0.8776 2.00000 260 -0.8598 2.00000 261 -0.8546 2.00000 262 -0.8330 2.00000 263 -0.8284 2.00000 264 -0.8043 2.00000 265 -0.7928 2.00000 266 -0.7785 2.00000 267 -0.7526 2.00000 268 -0.7302 2.00000 269 -0.7099 2.00000 270 -0.7040 2.00000 271 -0.6852 2.00000 272 -0.6464 2.00000 273 -0.6278 2.00000 274 -0.6250 2.00000 275 -0.6187 2.00000 276 -0.5814 2.00000 277 -0.5380 2.00000 278 -0.4791 2.00000 279 -0.3290 2.00000 280 -0.3250 2.00000 281 5.5257 0.00000 282 5.6946 0.00000 283 5.9539 0.00000 284 6.0149 0.00000 285 6.0693 0.00000 286 6.2171 0.00000 287 6.4241 0.00000 288 6.7104 0.00000 289 6.9860 0.00000 290 7.0212 0.00000 291 7.1949 0.00000 292 7.2122 0.00000 293 7.2303 0.00000 294 7.3292 0.00000 295 7.3428 0.00000 296 7.3725 0.00000 297 7.4018 0.00000 298 7.4125 0.00000 299 7.4573 0.00000 300 7.5897 0.00000 301 7.5988 0.00000 302 7.6735 0.00000 303 7.7709 0.00000 304 7.7867 0.00000 305 7.7972 0.00000 306 7.8473 0.00000 307 7.8680 0.00000 308 7.8950 0.00000 309 7.9353 0.00000 310 7.9929 0.00000 311 8.0190 0.00000 312 8.0920 0.00000 313 8.0976 0.00000 314 8.1404 0.00000 315 8.1582 0.00000 316 8.1583 0.00000 317 8.1792 0.00000 318 8.2473 0.00000 319 8.2701 0.00000 320 8.2741 0.00000 321 8.3276 0.00000 322 8.3644 0.00000 323 8.3977 0.00000 324 8.4135 0.00000 325 8.4333 0.00000 326 8.4601 0.00000 327 8.4802 0.00000 328 8.5659 0.00000 329 8.5666 0.00000 330 8.5820 0.00000 331 8.6373 0.00000 332 8.6382 0.00000 333 8.7048 0.00000 334 8.7479 0.00000 335 8.7942 0.00000 336 8.7996 0.00000 337 8.8238 0.00000 338 8.8750 0.00000 339 8.8870 0.00000 340 8.9011 0.00000 341 8.9253 0.00000 342 8.9343 0.00000 343 8.9583 0.00000 344 9.0832 0.00000 345 9.0855 0.00000 346 9.1532 0.00000 347 9.1825 0.00000 348 9.2590 0.00000 349 9.2698 0.00000 350 9.2886 0.00000 351 9.2890 0.00000 352 9.3064 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.163 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.163 -2.168 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.712 0.000 -0.000 -16.467 0.000 -0.000 -0.001 -0.001 0.000 -16.715 0.001 0.000 -16.470 0.001 -0.001 -0.002 -0.000 0.001 -16.715 -0.000 0.001 -16.470 0.000 0.000 -16.467 0.000 -0.000 -16.218 0.000 -0.000 -0.001 -0.001 0.000 -16.470 0.001 0.000 -16.221 0.001 -0.001 -0.002 -0.000 0.001 -16.470 -0.000 0.001 -16.221 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.019 -0.029 0.000 0.019 0.029 0.000 0.000 0.001 -0.001 0.001 -0.006 0.228 0.000 0.096 0.027 0.000 -0.084 -0.011 0.000 0.000 0.001 -0.001 -0.001 0.000 0.000 3.470 0.000 0.000 -1.436 0.000 0.000 0.037 0.011 0.000 0.000 0.000 -0.019 0.096 0.000 3.272 0.009 0.000 -1.279 0.003 0.000 0.000 0.036 -0.012 -0.006 -0.029 0.027 0.000 0.009 3.301 0.000 0.003 -1.298 0.000 0.000 -0.020 -0.009 -0.008 0.000 0.000 -1.436 0.000 0.000 1.414 0.000 0.000 -0.029 -0.009 0.000 0.000 0.000 0.019 -0.084 0.000 -1.279 0.003 0.000 1.295 -0.015 0.000 0.000 -0.029 0.013 0.006 0.029 -0.011 0.000 0.003 -1.298 0.000 -0.015 1.306 0.000 0.000 0.016 0.009 0.010 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.011 0.000 0.000 -0.009 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.001 0.000 0.036 -0.020 0.000 -0.029 0.016 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.012 -0.009 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.006 -0.008 0.000 0.006 0.010 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3003728 Edisp (eV): -12.77305 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.49664 1163.49664 1163.49664 Ewald -5505.53127 -8338.44680 -7278.62030 0.00000 -0.00000 365.09055 Hartree 5767.94901 3866.66960 4339.61230 0.00003 0.00005 244.88998 E(xc) -2509.67271 -2514.03000 -2510.66754 0.00014 0.00003 1.20847 Local -8560.51360 -4028.84263 -5354.03796 0.00168 -0.00007 -589.24465 n-local -687.98413 -696.77666 -687.99086 -0.01469 -0.00055 -2.04658 augment 157.45517 170.30072 155.87491 -0.00047 -0.00005 -0.42633 Kinetic 10187.14803 10392.33027 10186.32228 0.06442 0.00144 -20.21801 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.93994 -14.99284 -13.71657 -0.00000 0.00000 0.37219 ------------------------------------------------------------------------------------- Total -1.59280 -0.29171 0.27291 0.00000 0.00000 -0.37437 in kB -1.71954 -0.31492 0.29463 0.00000 0.00000 -0.40416 external pressure = -0.58 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.09 direct lattice vectors reciprocal lattice vectors 19.765718723 0.000000000 -0.065362407 0.050607668 -0.062668356 0.004542861 9.882859362 7.978508280 -0.032681203 0.000000000 0.125336713 0.000000000 -0.845021532 0.000000000 9.413576179 0.000351390 0.000000000 0.106261097 length of vectors 19.765826795 12.701518476 9.451427292 0.080678972 0.125336713 0.106261678 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.163E-04 0.465E+02 0.129E+03 0.155E-10 -.471E+02 0.675E+00 0.000E+00 0.538E+00 -.777E-02 0.219E-06 0.161E-02 0.130E+03 -.163E-04 -.465E+02 -.129E+03 -.133E-10 0.471E+02 -.675E+00 0.000E+00 -.538E+00 0.777E-02 -.219E-06 -.161E-02 -.133E+03 -.584E-05 0.591E+02 0.133E+03 0.556E-11 -.591E+02 0.485E+00 0.000E+00 -.166E-01 0.582E-02 0.686E-06 0.120E-02 0.133E+03 0.584E-05 -.591E+02 -.133E+03 -.634E-11 0.591E+02 -.485E+00 0.000E+00 0.166E-01 -.582E-02 -.686E-06 -.120E-02 -.385E+02 -.769E+02 -.652E+02 0.380E+02 0.762E+02 0.658E+02 0.426E+00 0.588E+00 -.461E+00 -.720E-02 0.371E-02 -.806E-02 0.385E+02 -.769E+02 0.652E+02 -.380E+02 0.762E+02 -.658E+02 -.426E+00 0.588E+00 0.461E+00 0.720E-02 0.371E-02 0.806E-02 0.385E+02 0.769E+02 0.652E+02 -.380E+02 -.762E+02 -.658E+02 -.426E+00 -.588E+00 0.461E+00 0.720E-02 -.371E-02 0.806E-02 -.385E+02 0.769E+02 -.652E+02 0.380E+02 -.762E+02 0.658E+02 0.426E+00 -.588E+00 -.461E+00 -.720E-02 -.371E-02 -.806E-02 -.693E-12 0.212E-13 -.221E-11 0.479E-12 0.350E-12 -.966E-12 0.189E-28 0.000E+00 0.000E+00 -.470E-12 -.404E-12 -.273E-12 0.530E-13 0.423E-13 0.182E-13 0.409E-12 -.361E-12 0.157E-12 0.202E-27 0.000E+00 0.000E+00 -.246E-12 -.245E-12 0.147E-11 -.687E-13 -.759E-14 -.235E-13 0.198E-11 0.341E-11 -.154E-11 0.000E+00 0.000E+00 0.000E+00 -.451E-13 -.310E-12 -.720E-12 -.560E-12 -.389E-12 0.190E-11 -.477E-12 -.698E-11 0.389E-11 -.379E-28 0.000E+00 -.505E-28 0.129E-12 0.946E-12 -.726E-12 -.130E+01 0.146E+01 0.191E+01 0.123E+01 -.141E+01 -.221E+01 0.789E-01 -.544E-01 0.270E+00 -.838E-03 0.164E-02 0.203E-02 0.130E+01 0.146E+01 -.191E+01 -.123E+01 -.141E+01 0.221E+01 -.789E-01 -.544E-01 -.270E+00 0.838E-03 0.164E-02 -.203E-02 0.130E+01 -.146E+01 -.191E+01 -.123E+01 0.141E+01 0.221E+01 -.789E-01 0.544E-01 -.270E+00 0.838E-03 -.164E-02 -.203E-02 -.130E+01 -.146E+01 0.191E+01 0.123E+01 0.141E+01 -.221E+01 0.789E-01 0.544E-01 0.270E+00 -.838E-03 -.164E-02 0.203E-02 -.552E+02 0.820E+00 -.285E+01 0.541E+02 -.256E+01 0.347E+01 0.112E+01 0.174E+01 -.625E+00 -.457E-02 0.122E-02 0.250E-02 0.552E+02 0.820E+00 0.285E+01 -.541E+02 -.256E+01 -.347E+01 -.112E+01 0.174E+01 0.625E+00 0.457E-02 0.122E-02 -.250E-02 0.552E+02 -.820E+00 0.285E+01 -.541E+02 0.256E+01 -.347E+01 -.112E+01 -.174E+01 0.625E+00 0.457E-02 -.122E-02 -.250E-02 -.552E+02 -.820E+00 -.285E+01 0.541E+02 0.256E+01 0.347E+01 0.112E+01 -.174E+01 -.625E+00 -.457E-02 -.122E-02 0.250E-02 0.515E+02 0.442E+01 0.100E+02 -.540E+02 -.301E+01 -.101E+02 0.249E+01 -.141E+01 0.136E+00 0.215E-02 0.609E-02 0.156E-02 -.515E+02 0.442E+01 -.100E+02 0.540E+02 -.301E+01 0.101E+02 -.249E+01 -.141E+01 -.136E+00 -.215E-02 0.609E-02 -.156E-02 -.515E+02 -.442E+01 -.100E+02 0.540E+02 0.301E+01 0.101E+02 -.249E+01 0.141E+01 -.136E+00 -.215E-02 -.609E-02 -.156E-02 0.515E+02 -.442E+01 0.100E+02 -.540E+02 0.301E+01 -.101E+02 0.249E+01 0.141E+01 0.136E+00 0.215E-02 -.609E-02 0.156E-02 0.122E+02 -.666E-05 -.511E+02 -.125E+02 -.156E-11 0.513E+02 0.343E+00 0.000E+00 -.255E+00 0.423E-03 0.421E-07 0.745E-02 -.122E+02 0.666E-05 0.511E+02 0.125E+02 0.248E-11 -.513E+02 -.343E+00 0.000E+00 0.255E+00 -.423E-03 -.421E-07 -.745E-02 0.335E+02 -.695E-05 0.698E+02 -.341E+02 -.334E-11 -.703E+02 0.609E+00 0.542E-19 0.563E+00 0.248E-02 0.246E-06 0.353E-02 -.335E+02 0.695E-05 -.698E+02 0.341E+02 0.291E-12 0.703E+02 -.609E+00 -.542E-19 -.563E+00 -.248E-02 -.246E-06 -.353E-02 0.157E+02 -.768E+02 0.297E+02 -.160E+02 0.770E+02 -.300E+02 0.308E+00 -.696E-01 0.290E+00 -.533E-02 -.445E-03 0.102E-02 -.157E+02 -.768E+02 -.297E+02 0.160E+02 0.770E+02 0.300E+02 -.308E+00 -.696E-01 -.290E+00 0.533E-02 -.444E-03 -.102E-02 -.157E+02 0.768E+02 -.297E+02 0.160E+02 -.770E+02 0.300E+02 -.308E+00 0.696E-01 -.290E+00 0.533E-02 0.445E-03 -.102E-02 0.157E+02 0.768E+02 0.297E+02 -.160E+02 -.770E+02 -.300E+02 0.308E+00 0.696E-01 0.290E+00 -.533E-02 0.444E-03 0.102E-02 0.233E+02 -.215E+03 0.972E+02 -.339E+02 0.251E+03 -.117E+03 0.108E+02 -.355E+02 0.193E+02 -.156E-02 -.338E-04 -.299E-02 -.233E+02 -.215E+03 -.972E+02 0.339E+02 0.251E+03 0.117E+03 -.108E+02 -.355E+02 -.193E+02 0.156E-02 -.336E-04 0.299E-02 -.233E+02 0.215E+03 -.972E+02 0.339E+02 -.251E+03 0.117E+03 -.108E+02 0.355E+02 -.193E+02 0.156E-02 0.338E-04 0.299E-02 0.233E+02 0.215E+03 0.972E+02 -.339E+02 -.251E+03 -.117E+03 0.108E+02 0.355E+02 0.193E+02 -.156E-02 0.336E-04 -.299E-02 0.901E+01 0.229E+03 0.110E+03 -.175E+02 -.266E+03 -.131E+03 0.855E+01 0.368E+02 0.213E+02 -.554E-02 0.230E-02 0.840E-02 -.901E+01 0.229E+03 -.110E+03 0.175E+02 -.266E+03 0.131E+03 -.855E+01 0.368E+02 -.213E+02 0.554E-02 0.230E-02 -.840E-02 -.901E+01 -.229E+03 -.110E+03 0.175E+02 0.266E+03 0.131E+03 -.855E+01 -.368E+02 -.213E+02 0.554E-02 -.230E-02 -.840E-02 0.901E+01 -.229E+03 0.110E+03 -.175E+02 0.266E+03 -.131E+03 0.855E+01 -.368E+02 0.213E+02 -.554E-02 -.230E-02 0.840E-02 0.352E+02 0.458E+01 -.233E+03 -.496E+02 -.505E+01 0.274E+03 0.145E+02 0.463E+00 -.413E+02 -.227E-02 0.337E-02 -.456E-02 -.352E+02 0.458E+01 0.233E+03 0.496E+02 -.505E+01 -.274E+03 -.145E+02 0.463E+00 0.413E+02 0.227E-02 0.337E-02 0.456E-02 -.352E+02 -.458E+01 0.233E+03 0.496E+02 0.505E+01 -.274E+03 -.145E+02 -.463E+00 0.413E+02 0.227E-02 -.337E-02 0.456E-02 0.352E+02 -.458E+01 -.233E+03 -.496E+02 0.505E+01 0.274E+03 0.145E+02 -.463E+00 -.413E+02 -.227E-02 -.337E-02 -.456E-02 -.120E+02 -.198E+03 0.108E+03 0.355E+01 0.232E+03 -.126E+03 0.856E+01 -.340E+02 0.180E+02 -.427E-02 0.854E-03 0.383E-02 0.120E+02 -.198E+03 -.108E+03 -.355E+01 0.232E+03 0.126E+03 -.856E+01 -.340E+02 -.180E+02 0.427E-02 0.854E-03 -.383E-02 0.120E+02 0.198E+03 -.108E+03 -.355E+01 -.232E+03 0.126E+03 -.856E+01 0.340E+02 -.180E+02 0.427E-02 -.854E-03 -.383E-02 -.120E+02 0.198E+03 0.108E+03 0.355E+01 -.232E+03 -.126E+03 0.856E+01 0.340E+02 0.180E+02 -.427E-02 -.854E-03 0.383E-02 0.138E+02 0.196E+03 0.106E+03 -.246E+02 -.228E+03 -.123E+03 0.108E+02 0.320E+02 0.171E+02 0.278E-02 0.156E-03 0.127E-02 -.138E+02 0.196E+03 -.106E+03 0.246E+02 -.228E+03 0.123E+03 -.108E+02 0.320E+02 -.171E+02 -.278E-02 0.155E-03 -.127E-02 -.138E+02 -.196E+03 -.106E+03 0.246E+02 0.228E+03 0.123E+03 -.108E+02 -.320E+02 -.171E+02 -.278E-02 -.156E-03 -.127E-02 0.138E+02 -.196E+03 0.106E+03 -.246E+02 0.228E+03 -.123E+03 0.108E+02 -.320E+02 0.171E+02 0.278E-02 -.155E-03 0.127E-02 0.261E+02 0.140E+01 -.222E+03 -.385E+02 -.650E+00 0.261E+03 0.124E+02 -.750E+00 -.394E+02 0.168E-02 0.282E-02 0.500E-02 -.261E+02 0.140E+01 0.222E+03 0.385E+02 -.650E+00 -.261E+03 -.124E+02 -.750E+00 0.394E+02 -.168E-02 0.282E-02 -.501E-02 -.261E+02 -.140E+01 0.222E+03 0.385E+02 0.650E+00 -.261E+03 -.124E+02 0.750E+00 0.394E+02 -.168E-02 -.282E-02 -.500E-02 0.261E+02 -.140E+01 -.222E+03 -.385E+02 0.650E+00 0.261E+03 0.124E+02 0.750E+00 -.394E+02 0.168E-02 -.282E-02 0.501E-02 -.247E+03 -.478E+02 -.115E+02 0.287E+03 0.542E+02 0.151E+02 -.404E+02 -.638E+01 -.358E+01 -.193E-02 0.191E-02 -.703E-02 0.247E+03 -.478E+02 0.115E+02 -.287E+03 0.542E+02 -.151E+02 0.404E+02 -.638E+01 0.358E+01 0.193E-02 0.191E-02 0.703E-02 0.247E+03 0.478E+02 0.115E+02 -.287E+03 -.542E+02 -.151E+02 0.404E+02 0.638E+01 0.358E+01 0.193E-02 -.191E-02 0.703E-02 -.247E+03 0.478E+02 -.115E+02 0.287E+03 -.542E+02 0.151E+02 -.404E+02 0.638E+01 -.358E+01 -.193E-02 -.191E-02 -.703E-02 -.275E+03 0.190E+02 -.214E+00 0.322E+03 -.205E+02 0.823E+00 -.473E+02 0.155E+01 -.678E+00 -.628E-03 0.147E-02 0.550E-02 0.275E+03 0.190E+02 0.214E+00 -.322E+03 -.205E+02 -.823E+00 0.473E+02 0.155E+01 0.678E+00 0.628E-03 0.147E-02 -.550E-02 0.275E+03 -.190E+02 0.214E+00 -.322E+03 0.205E+02 -.823E+00 0.473E+02 -.155E+01 0.678E+00 0.628E-03 -.147E-02 -.550E-02 -.275E+03 -.190E+02 -.214E+00 0.322E+03 0.205E+02 0.823E+00 -.473E+02 -.155E+01 -.678E+00 -.628E-03 -.147E-02 0.550E-02 -.682E+01 -.323E-05 -.117E+03 -.857E+01 -.539E-12 0.855E+02 0.154E+02 0.000E+00 0.316E+02 -.222E-01 0.926E-07 0.183E-01 0.682E+01 0.323E-05 0.117E+03 0.857E+01 -.310E-11 -.855E+02 -.154E+02 0.000E+00 -.316E+02 0.222E-01 -.926E-07 -.183E-01 -.488E+00 0.579E-05 -.102E+03 -.363E+01 -.891E-12 0.692E+02 0.414E+01 0.000E+00 0.332E+02 0.849E-03 -.932E-07 -.481E-02 0.488E+00 -.579E-05 0.102E+03 0.363E+01 0.246E-11 -.692E+02 -.414E+01 0.000E+00 -.332E+02 -.849E-03 0.932E-07 0.481E-02 0.220E+02 0.518E+02 -.886E+00 -.277E+02 -.192E+02 -.806E+01 0.579E+01 -.326E+02 0.897E+01 -.499E-03 0.749E-02 0.390E-02 -.220E+02 0.518E+02 0.886E+00 0.277E+02 -.192E+02 0.806E+01 -.579E+01 -.326E+02 -.897E+01 0.499E-03 0.749E-02 -.390E-02 -.220E+02 -.518E+02 0.886E+00 0.277E+02 0.192E+02 0.806E+01 -.579E+01 0.326E+02 -.897E+01 0.499E-03 -.749E-02 -.390E-02 0.220E+02 -.518E+02 -.886E+00 -.277E+02 0.192E+02 -.806E+01 0.579E+01 0.326E+02 0.897E+01 -.499E-03 -.749E-02 0.390E-02 0.191E+02 -.110E+03 0.135E+03 -.559E+02 0.104E+03 -.151E+03 0.368E+02 0.608E+01 0.158E+02 -.659E-02 -.103E-03 0.635E-02 -.191E+02 -.110E+03 -.135E+03 0.559E+02 0.104E+03 0.151E+03 -.368E+02 0.608E+01 -.158E+02 0.659E-02 -.103E-03 -.635E-02 -.191E+02 0.110E+03 -.135E+03 0.559E+02 -.104E+03 0.151E+03 -.368E+02 -.608E+01 -.158E+02 0.659E-02 0.103E-03 -.635E-02 0.191E+02 0.110E+03 0.135E+03 -.559E+02 -.104E+03 -.151E+03 0.368E+02 -.608E+01 0.158E+02 -.659E-02 0.103E-03 0.635E-02 0.242E+02 0.108E+03 0.968E+02 -.606E+02 -.952E+02 -.976E+02 0.364E+02 -.128E+02 0.862E+00 0.649E-02 0.689E-02 -.131E-01 -.242E+02 0.108E+03 -.968E+02 0.606E+02 -.952E+02 0.976E+02 -.364E+02 -.128E+02 -.862E+00 -.649E-02 0.689E-02 0.131E-01 -.242E+02 -.108E+03 -.968E+02 0.606E+02 0.952E+02 0.976E+02 -.364E+02 0.128E+02 -.862E+00 -.649E-02 -.689E-02 0.131E-01 0.242E+02 -.108E+03 0.968E+02 -.606E+02 0.952E+02 -.976E+02 0.364E+02 0.128E+02 0.862E+00 0.649E-02 -.689E-02 -.131E-01 -.212E+02 0.338E+02 -.264E+02 0.434E+02 -.123E+02 0.386E+02 -.222E+02 -.215E+02 -.122E+02 0.192E-02 -.467E-02 0.788E-02 0.212E+02 0.338E+02 0.264E+02 -.434E+02 -.123E+02 -.386E+02 0.222E+02 -.215E+02 0.122E+02 -.192E-02 -.467E-02 -.788E-02 0.212E+02 -.338E+02 0.264E+02 -.434E+02 0.123E+02 -.386E+02 0.222E+02 0.215E+02 0.122E+02 -.192E-02 0.467E-02 -.788E-02 -.212E+02 -.338E+02 -.264E+02 0.434E+02 0.123E+02 0.386E+02 -.222E+02 0.215E+02 -.122E+02 0.192E-02 0.467E-02 0.788E-02 0.305E+02 0.140E-04 -.518E+02 -.583E+02 0.542E-11 0.289E+02 0.278E+02 0.000E+00 0.229E+02 -.388E-02 -.128E-06 -.805E-02 -.305E+02 -.140E-04 0.518E+02 0.583E+02 -.348E-11 -.289E+02 -.278E+02 0.000E+00 -.229E+02 0.388E-02 0.128E-06 0.805E-02 -.733E+02 0.597E-05 -.323E+02 0.811E+02 0.319E-12 0.335E+02 -.787E+01 0.000E+00 -.105E+01 0.560E-03 -.121E-07 0.184E-02 0.733E+02 -.597E-05 0.323E+02 -.811E+02 -.112E-11 -.335E+02 0.787E+01 0.000E+00 0.105E+01 -.560E-03 0.121E-07 -.184E-02 0.293E+02 -.865E-06 -.926E+02 -.329E+02 -.516E-12 0.100E+03 0.373E+01 0.000E+00 -.753E+01 -.683E-03 0.112E-07 0.824E-03 -.293E+02 0.865E-06 0.926E+02 0.329E+02 -.923E-13 -.100E+03 -.373E+01 0.000E+00 0.753E+01 0.683E-03 -.112E-07 -.824E-03 -.534E+02 -.162E-05 -.374E+02 0.601E+02 0.612E-12 0.404E+02 -.673E+01 0.000E+00 -.288E+01 -.708E-03 -.203E-07 -.101E-02 0.534E+02 0.162E-05 0.374E+02 -.601E+02 -.339E-12 -.404E+02 0.673E+01 0.000E+00 0.288E+01 0.708E-03 0.203E-07 0.101E-02 0.480E+02 0.166E-05 -.882E+02 -.533E+02 -.736E-12 0.949E+02 0.516E+01 0.000E+00 -.669E+01 0.402E-03 -.259E-07 -.877E-03 -.480E+02 -.166E-05 0.882E+02 0.533E+02 0.102E-11 -.949E+02 -.516E+01 0.000E+00 0.669E+01 -.402E-03 0.259E-07 0.877E-03 -.355E+02 0.285E+02 -.483E+02 0.399E+02 -.305E+02 0.535E+02 -.436E+01 0.204E+01 -.516E+01 0.348E-04 0.502E-03 -.774E-03 0.355E+02 0.285E+02 0.483E+02 -.399E+02 -.305E+02 -.535E+02 0.436E+01 0.204E+01 0.516E+01 -.348E-04 0.502E-03 0.775E-03 0.355E+02 -.285E+02 0.483E+02 -.399E+02 0.305E+02 -.535E+02 0.436E+01 -.204E+01 0.516E+01 -.348E-04 -.502E-03 0.774E-03 -.355E+02 -.285E+02 -.483E+02 0.399E+02 0.305E+02 0.535E+02 -.436E+01 -.204E+01 -.516E+01 0.348E-04 -.502E-03 -.775E-03 0.388E+02 0.649E+02 0.220E+02 -.428E+02 -.709E+02 -.241E+02 0.402E+01 0.604E+01 0.213E+01 -.554E-03 -.265E-04 -.570E-03 -.388E+02 0.649E+02 -.220E+02 0.428E+02 -.709E+02 0.241E+02 -.402E+01 0.604E+01 -.213E+01 0.554E-03 -.265E-04 0.570E-03 -.388E+02 -.649E+02 -.220E+02 0.428E+02 0.709E+02 0.241E+02 -.402E+01 -.604E+01 -.213E+01 0.554E-03 0.265E-04 0.570E-03 0.388E+02 -.649E+02 0.220E+02 -.428E+02 0.709E+02 -.241E+02 0.402E+01 -.604E+01 0.213E+01 -.554E-03 0.265E-04 -.570E-03 -.617E+02 -.169E+02 0.478E+02 0.685E+02 0.163E+02 -.518E+02 -.680E+01 0.692E+00 0.403E+01 -.638E-03 0.297E-03 0.223E-03 0.617E+02 -.169E+02 -.478E+02 -.685E+02 0.163E+02 0.518E+02 0.680E+01 0.692E+00 -.403E+01 0.638E-03 0.297E-03 -.223E-03 0.617E+02 0.169E+02 -.478E+02 -.685E+02 -.163E+02 0.518E+02 0.680E+01 -.692E+00 -.403E+01 0.638E-03 -.297E-03 -.223E-03 -.617E+02 0.169E+02 0.478E+02 0.685E+02 -.163E+02 -.518E+02 -.680E+01 -.692E+00 0.403E+01 -.638E-03 -.297E-03 0.223E-03 -.245E+02 -.469E+02 -.246E+02 0.263E+02 0.506E+02 0.313E+02 -.182E+01 -.368E+01 -.672E+01 -.951E-03 0.173E-03 0.101E-02 0.245E+02 -.469E+02 0.246E+02 -.263E+02 0.506E+02 -.313E+02 0.182E+01 -.368E+01 0.672E+01 0.951E-03 0.173E-03 -.101E-02 0.245E+02 0.469E+02 0.246E+02 -.263E+02 -.506E+02 -.313E+02 0.182E+01 0.368E+01 0.672E+01 0.951E-03 -.173E-03 -.101E-02 -.245E+02 0.469E+02 -.246E+02 0.263E+02 -.506E+02 0.313E+02 -.182E+01 0.368E+01 -.672E+01 -.951E-03 -.173E-03 0.101E-02 -.492E+02 0.257E+02 0.649E+02 0.544E+02 -.258E+02 -.715E+02 -.525E+01 0.549E-01 0.651E+01 -.553E-03 0.669E-03 -.338E-03 0.492E+02 0.257E+02 -.649E+02 -.544E+02 -.258E+02 0.715E+02 0.525E+01 0.549E-01 -.651E+01 0.553E-03 0.669E-03 0.338E-03 0.492E+02 -.257E+02 -.649E+02 -.544E+02 0.258E+02 0.715E+02 0.525E+01 -.549E-01 -.651E+01 0.553E-03 -.669E-03 0.338E-03 -.492E+02 -.257E+02 0.649E+02 0.544E+02 0.258E+02 -.715E+02 -.525E+01 -.549E-01 0.651E+01 -.553E-03 -.669E-03 -.338E-03 -.327E+02 0.543E+02 -.236E+02 0.358E+02 -.587E+02 0.296E+02 -.301E+01 0.442E+01 -.600E+01 0.191E-04 0.433E-03 -.178E-02 0.327E+02 0.543E+02 0.236E+02 -.358E+02 -.587E+02 -.296E+02 0.301E+01 0.442E+01 0.600E+01 -.191E-04 0.433E-03 0.178E-02 0.327E+02 -.543E+02 0.236E+02 -.358E+02 0.587E+02 -.296E+02 0.301E+01 -.442E+01 0.600E+01 -.191E-04 -.433E-03 0.178E-02 -.327E+02 -.543E+02 -.236E+02 0.358E+02 0.587E+02 0.296E+02 -.301E+01 -.442E+01 -.600E+01 0.191E-04 -.433E-03 -.178E-02 -.417E+00 0.808E+02 -.377E+01 0.863E+00 -.885E+02 0.324E+01 -.477E+00 0.769E+01 0.495E+00 0.278E-03 0.370E-03 0.945E-03 0.417E+00 0.808E+02 0.377E+01 -.863E+00 -.885E+02 -.324E+01 0.477E+00 0.769E+01 -.495E+00 -.278E-03 0.370E-03 -.945E-03 0.417E+00 -.808E+02 0.377E+01 -.863E+00 0.885E+02 -.324E+01 0.477E+00 -.769E+01 -.495E+00 -.278E-03 -.370E-03 -.945E-03 -.417E+00 -.808E+02 -.377E+01 0.863E+00 0.885E+02 0.324E+01 -.477E+00 -.769E+01 0.495E+00 0.278E-03 -.370E-03 0.945E-03 0.445E+02 -.131E+02 0.218E+02 -.512E+02 0.150E+02 -.256E+02 0.669E+01 -.198E+01 0.377E+01 -.158E-03 0.187E-03 0.120E-02 -.445E+02 -.131E+02 -.218E+02 0.512E+02 0.150E+02 0.256E+02 -.669E+01 -.198E+01 -.377E+01 0.158E-03 0.187E-03 -.120E-02 -.445E+02 0.131E+02 -.218E+02 0.512E+02 -.150E+02 0.256E+02 -.669E+01 0.198E+01 -.377E+01 0.158E-03 -.187E-03 -.120E-02 0.445E+02 0.131E+02 0.218E+02 -.512E+02 -.150E+02 -.256E+02 0.669E+01 0.198E+01 0.377E+01 -.158E-03 -.187E-03 0.120E-02 -.598E+02 0.511E-05 0.148E+02 0.669E+02 0.111E-11 -.172E+02 -.706E+01 0.000E+00 0.237E+01 -.110E-02 -.256E-07 -.895E-03 0.598E+02 -.511E-05 -.148E+02 -.669E+02 -.659E-12 0.172E+02 0.706E+01 0.000E+00 -.237E+01 0.110E-02 0.256E-07 0.895E-03 0.132E+02 0.112E-05 -.795E+02 -.136E+02 0.416E-12 0.876E+02 0.475E+00 0.000E+00 -.810E+01 -.818E-03 -.204E-07 -.628E-03 -.132E+02 -.112E-05 0.795E+02 0.136E+02 -.189E-12 -.876E+02 -.475E+00 0.000E+00 0.810E+01 0.818E-03 0.204E-07 0.628E-03 ----------------------------------------------------------------------------------------------- 0.419E-10 -.591E-11 0.612E-10 0.641E-12 0.101E-13 -.284E-12 -.544E-14 0.133E-13 -.124E-13 -.179E-10 0.224E-11 0.209E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40565 0.00000 3.91838 0.013242 0.000000 0.022509 5.51505 0.00000 5.42983 -0.013242 0.000000 -0.022509 2.97804 0.00000 8.70201 0.011114 0.000000 -0.011903 15.94266 0.00000 0.64620 -0.011114 0.000000 0.011903 22.89272 4.96885 7.84286 0.011514 -0.027465 0.014127 15.79370 4.96885 1.44000 -0.011514 -0.027465 -0.014127 5.91084 3.00966 1.47268 -0.011514 0.027465 -0.014127 13.00986 3.00966 7.87554 0.011514 0.027465 0.014127 9.46035 0.00000 4.67411 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51892 3.98925 4.69045 0.000000 0.000000 -0.000000 14.40178 3.98925 4.65777 0.000000 0.000000 -0.000000 19.58222 4.00587 2.25763 0.005924 -0.020769 -0.030268 19.10420 4.00587 7.02522 -0.005924 -0.020769 0.030268 9.22134 3.97264 7.05790 -0.005924 0.020769 0.030268 9.69936 3.97264 2.29032 0.005924 0.020769 -0.030268 21.23204 5.27167 4.77358 0.031813 -0.009182 0.014036 17.45438 5.27167 4.50927 -0.031813 -0.009182 -0.014036 7.57152 2.70684 4.54196 -0.031813 0.009182 -0.014036 11.34918 2.70684 4.80626 0.031813 0.009182 0.014036 16.98857 2.73229 9.24688 0.038041 -0.000395 0.010384 21.69785 2.73229 0.03597 -0.038041 -0.000395 -0.010384 11.81499 5.24622 0.06865 -0.038041 0.000395 -0.010384 7.10571 5.24622 9.27956 0.038041 0.000395 0.010384 3.93492 0.00000 2.50795 -0.028792 0.000000 0.003235 14.98577 0.00000 6.84026 0.028792 0.000000 -0.003235 2.22791 0.00000 5.60640 0.002158 0.000000 0.032388 16.69278 0.00000 3.74181 -0.002158 0.000000 -0.032388 23.30423 6.18400 1.23762 -0.015744 -0.003181 -0.000999 15.38218 6.18400 8.04523 0.015744 -0.003181 0.000999 5.49932 1.79451 8.07791 0.015744 0.003181 0.000999 13.42137 1.79451 1.27030 -0.015744 0.003181 -0.000999 20.37111 3.86006 8.60661 0.070915 -0.009489 0.002059 18.31530 3.86006 0.67624 -0.070915 -0.009489 -0.002059 8.43244 4.11845 0.70892 -0.070915 0.009489 -0.002059 10.48825 4.11845 8.63929 0.070915 0.009489 0.002059 20.82377 4.13728 3.91476 -0.011034 0.044781 -0.032854 17.86265 4.13728 5.36809 0.011034 0.044781 0.032854 7.97979 3.84123 5.40077 0.011034 -0.044781 0.032854 10.94091 3.84123 3.94744 -0.011034 -0.044781 -0.032854 20.64699 5.12093 6.11943 0.038305 0.006965 0.022013 18.03943 5.12093 3.16342 -0.038305 0.006965 -0.022013 8.15657 2.85758 3.19610 -0.038305 -0.006965 -0.022013 10.76413 2.85758 6.15211 0.038305 -0.006965 0.022013 20.79042 6.56779 4.15345 0.006866 -0.047992 -0.003561 17.89600 6.56779 5.12940 -0.006866 -0.047992 0.003561 8.01314 1.41072 5.16208 -0.006866 0.047992 0.003561 10.90756 1.41072 4.18613 0.006866 0.047992 -0.003561 20.33041 1.44279 8.85970 0.010793 -0.014103 0.004142 18.35601 1.44279 0.42315 -0.010793 -0.014103 -0.004142 8.47315 6.53572 0.45583 -0.010793 0.014103 -0.004142 10.44755 6.53572 8.89238 0.010793 0.014103 0.004142 21.17099 2.91582 1.41971 -0.001476 -0.007972 -0.008589 17.51542 2.91582 7.86314 0.001476 -0.007972 0.008589 7.63256 5.06269 7.89582 0.001476 0.007972 0.008589 11.28813 5.06269 1.45239 -0.001476 0.007972 -0.008589 22.71924 5.34229 4.87460 -0.016638 0.014851 0.054151 15.96718 5.34229 4.40825 0.016638 0.014851 -0.054151 6.08432 2.63622 4.44093 0.016638 -0.014851 -0.054151 12.83638 2.63622 4.90728 -0.016638 -0.014851 0.054151 3.40218 2.68047 0.10912 -0.058729 0.017652 -0.031831 15.51852 2.68047 9.23910 0.058729 0.017652 0.031831 25.40137 5.29804 9.20642 0.058729 -0.017652 0.031831 13.28504 5.29804 0.07644 -0.058729 -0.017652 -0.031831 0.75645 0.00000 1.94823 -0.017757 0.000000 -0.034443 18.16424 0.00000 7.39999 0.017757 0.000000 0.034443 9.99038 0.00000 6.61977 0.019290 0.000000 0.039212 8.93032 0.00000 2.72845 -0.019290 0.000000 -0.039212 3.56931 2.73162 6.04010 0.008037 -0.006918 0.005584 15.35138 2.73162 3.30811 -0.008037 -0.006918 -0.005584 25.23424 5.24689 3.27543 -0.008037 0.006918 -0.005584 13.45217 5.24689 6.00742 0.008037 0.006918 0.005584 20.29728 5.80354 1.50578 0.031150 0.013769 0.036153 18.38914 5.80354 7.77707 -0.031150 0.013769 -0.036153 8.50628 2.17497 7.80975 -0.031150 -0.013769 -0.036153 10.41442 2.17497 1.53846 0.031150 -0.013769 0.036153 19.79328 2.23281 6.20172 0.011311 -0.045981 -0.005672 18.89313 2.23281 3.08113 -0.011311 -0.045981 0.005672 9.01027 5.74570 3.11381 -0.011311 0.045981 0.005672 9.91042 5.74570 6.23440 0.011311 0.045981 -0.005672 3.63000 3.00076 3.14046 -0.001260 -0.020539 0.019601 15.29070 3.00076 6.20775 0.001260 -0.020539 -0.019601 25.17356 4.97775 6.17507 0.001260 0.020539 -0.019601 13.51286 4.97775 3.10778 -0.001260 0.020539 0.019601 12.21467 0.00000 7.94120 -0.011457 0.000000 0.024648 6.70602 0.00000 1.40702 0.011457 0.000000 -0.024648 1.73104 0.00000 2.09547 -0.128584 0.000000 0.084702 17.18966 0.00000 7.25274 0.128584 0.000000 -0.084702 0.33685 0.00000 2.82700 0.091837 0.000000 -0.071426 18.58385 0.00000 6.52121 -0.091837 0.000000 0.071426 10.90313 0.00000 7.02610 0.039393 0.000000 0.018618 8.01756 0.00000 2.32211 -0.039393 0.000000 -0.018618 9.40035 0.00000 7.39060 -0.056045 0.000000 0.013636 9.52035 0.00000 1.95761 0.056045 0.000000 -0.013636 4.18707 2.41820 6.76919 0.007501 0.008333 0.014787 14.73363 2.41820 2.57902 -0.007501 0.008333 -0.014787 24.61648 5.56031 2.54634 -0.007501 -0.008333 -0.014787 14.06993 5.56031 6.73651 0.007501 -0.008333 0.014787 3.05465 1.92520 5.76972 0.049706 0.032033 0.030730 15.86605 1.92520 3.57849 -0.049706 0.032033 -0.030730 25.74891 6.05331 3.54581 -0.049706 -0.032033 -0.030730 12.93751 6.05331 5.73704 0.049706 -0.032033 0.030730 21.15493 5.72086 1.02371 -0.055402 0.002143 0.056142 17.53148 5.72086 8.25914 0.055402 0.002143 -0.056142 7.64862 2.25764 8.29182 0.055402 -0.002143 -0.056142 11.27207 2.25764 1.05639 -0.055402 -0.002143 0.056142 20.54686 6.26151 2.34540 0.013079 -0.021607 0.004581 18.13956 6.26151 6.93745 -0.013079 -0.021607 -0.004581 8.25670 1.71699 6.97013 -0.013079 0.021607 -0.004581 10.66400 1.71699 2.37808 0.013079 0.021607 0.004581 20.42406 2.22020 5.45745 -0.039067 0.030904 -0.002582 18.26236 2.22020 3.82541 0.039067 0.030904 0.002582 8.37950 5.75831 3.85809 0.039067 -0.030904 0.002582 10.54120 5.75831 5.49013 -0.039067 -0.030904 -0.002582 20.18448 1.68962 6.92442 -0.016064 0.027991 -0.020739 18.50194 1.68962 2.35843 0.016064 0.027991 0.020739 8.61908 6.28889 2.39112 0.016064 -0.027991 0.020739 10.30162 6.28889 6.95710 -0.016064 -0.027991 -0.020739 3.68299 2.01464 3.07133 -0.003568 0.022410 -0.019321 15.23771 2.01464 6.27688 0.003568 0.022410 0.019321 25.12057 5.96387 6.24420 0.003568 -0.022410 0.019321 13.56585 5.96387 3.03865 -0.003568 -0.022410 -0.019321 22.55972 3.23388 2.60271 -0.007283 -0.045970 0.012725 16.12669 3.23388 6.68014 0.007283 -0.045970 -0.012725 6.24383 4.74463 6.71282 0.007283 0.045970 -0.012725 12.67686 4.74463 2.63539 -0.007283 0.045970 0.012725 13.16489 0.00000 7.65244 0.034247 0.000000 0.010358 5.75581 0.00000 1.69578 -0.034247 0.000000 -0.010358 12.18218 0.00000 8.92268 0.049056 0.000000 -0.022220 6.73851 0.00000 0.42553 -0.049056 0.000000 0.022220 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1409912588 eV energy without entropy= -689.1409912588 energy(sigma->0) = -689.14099126 d Force = 0.3651514E-02[ 0.123E-02, 0.607E-02] d Energy = 0.3826042E-02-0.175E-03 d Force =-0.6583804E+01[-0.656E+01,-0.661E+01] d Ewald =-0.5188475E+01-0.140E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1264237E-02 (-0.3381256E-01) number of electron 559.9999907 magnetization augmentation part 35.1010737 magnetization free energy = -0.676366672053E+03 energy without entropy= -0.676366672053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.6798249E-03 (-0.7575728E-03) number of electron 559.9999907 magnetization augmentation part 35.1024825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9023 0.9023 free energy = -0.676367351877E+03 energy without entropy= -0.676367351877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3196517E-04 (-0.1258986E-04) number of electron 559.9999907 magnetization augmentation part 35.1031006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4889 1.0303 1.9475 free energy = -0.676367319912E+03 energy without entropy= -0.676367319912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5106260E-05 (-0.1016878E-04) number of electron 559.9999907 magnetization augmentation part 35.1031512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3890 2.2097 0.9786 0.9786 free energy = -0.676367314806E+03 energy without entropy= -0.676367314806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) :-0.7083872E-06 (-0.1831534E-05) number of electron 559.9999907 magnetization augmentation part 35.1031512 magnetization free energy = -0.676367315514E+03 energy without entropy= -0.676367315514E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2103 2 -35.2103 3 -34.9101 4 -34.9101 5 -34.8010 6 -34.8010 7 -34.8010 8 -34.8010 9 -38.8305 10 -38.9938 11 -38.8173 12 -38.8173 13 -38.8152 14 -38.8152 15 -38.8152 16 -38.8152 17 -94.9856 18 -94.9856 19 -94.9856 20 -94.9856 21 -94.6867 22 -94.6867 23 -94.6867 24 -94.6867 25 -93.7273 26 -93.7273 27 -93.2118 28 -93.2118 29 -93.0429 30 -93.0429 31 -93.0429 32 -93.0429 33 -74.2712 34 -74.2712 35 -74.2712 36 -74.2712 37 -74.5049 38 -74.5049 39 -74.5049 40 -74.5049 41 -74.4694 42 -74.4694 43 -74.4694 44 -74.4694 45 -74.6588 46 -74.6587 47 -74.6588 48 -74.6587 49 -74.4271 50 -74.4271 51 -74.4271 52 -74.4271 53 -74.3425 54 -74.3425 55 -74.3425 56 -74.3425 57 -74.5664 58 -74.5664 59 -74.5664 60 -74.5664 61 -74.0219 62 -74.0219 63 -74.0219 64 -74.0219 65 -74.9864 66 -74.9864 67 -74.6686 68 -74.6686 69 -74.9066 70 -74.9066 71 -74.9066 72 -74.9066 73 -74.7482 74 -74.7482 75 -74.7482 76 -74.7482 77 -75.1540 78 -75.1540 79 -75.1540 80 -75.1540 81 -74.9544 82 -74.9544 83 -74.9544 84 -74.9544 85 -74.9193 86 -74.9193 87 -38.4782 88 -38.4782 89 -38.8611 90 -38.8611 91 -37.8192 92 -37.8192 93 -38.7884 94 -38.7884 95 -38.0633 96 -38.0633 97 -38.0633 98 -38.0633 99 -38.3517 100 -38.3517 101 -38.3517 102 -38.3517 103 -38.1787 104 -38.1787 105 -38.1787 106 -38.1787 107 -38.3465 108 -38.3465 109 -38.3465 110 -38.3465 111 -38.8663 112 -38.8662 113 -38.8663 114 -38.8662 115 -38.6289 116 -38.6289 117 -38.6289 118 -38.6289 119 -38.4488 120 -38.4488 121 -38.4488 122 -38.4488 123 -38.2581 124 -38.2580 125 -38.2581 126 -38.2580 127 -38.4024 128 -38.4024 129 -38.5592 130 -38.5592 E-fermi : -0.0052 XC(G=0): -8.6858 alpha+bet : -7.9389 Fermi energy: -0.0051869480 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9366 2.00000 2 -27.9366 2.00000 3 -27.6518 2.00000 4 -27.6518 2.00000 5 -27.5379 2.00000 6 -27.5378 2.00000 7 -27.5325 2.00000 8 -27.5324 2.00000 9 -23.4396 2.00000 10 -23.4299 2.00000 11 -23.3705 2.00000 12 -23.3671 2.00000 13 -23.1107 2.00000 14 -23.1051 2.00000 15 -23.0503 2.00000 16 -23.0456 2.00000 17 -19.9083 2.00000 18 -19.8701 2.00000 19 -19.8643 2.00000 20 -19.8233 2.00000 21 -19.7895 2.00000 22 -19.7659 2.00000 23 -19.7313 2.00000 24 -19.7278 2.00000 25 -19.6405 2.00000 26 -19.6388 2.00000 27 -19.6196 2.00000 28 -19.5961 2.00000 29 -19.5501 2.00000 30 -19.5419 2.00000 31 -19.5385 2.00000 32 -19.5306 2.00000 33 -19.5136 2.00000 34 -19.5089 2.00000 35 -19.4721 2.00000 36 -19.4638 2.00000 37 -19.2909 2.00000 38 -19.2486 2.00000 39 -19.2095 2.00000 40 -19.2052 2.00000 41 -19.1996 2.00000 42 -19.1921 2.00000 43 -19.1763 2.00000 44 -19.1704 2.00000 45 -19.1486 2.00000 46 -19.1483 2.00000 47 -19.0940 2.00000 48 -19.0869 2.00000 49 -19.0743 2.00000 50 -19.0283 2.00000 51 -18.9576 2.00000 52 -18.9222 2.00000 53 -18.9203 2.00000 54 -18.9109 2.00000 55 -18.8678 2.00000 56 -18.8574 2.00000 57 -18.8566 2.00000 58 -18.8544 2.00000 59 -18.8132 2.00000 60 -18.7925 2.00000 61 -18.7585 2.00000 62 -18.7318 2.00000 63 -13.3966 2.00000 64 -13.3949 2.00000 65 -12.8305 2.00000 66 -12.8241 2.00000 67 -12.7914 2.00000 68 -12.7876 2.00000 69 -12.6791 2.00000 70 -12.6765 2.00000 71 -11.4567 2.00000 72 -11.4566 2.00000 73 -11.4417 2.00000 74 -11.4392 2.00000 75 -11.4103 2.00000 76 -11.4103 2.00000 77 -11.1895 2.00000 78 -11.1869 2.00000 79 -11.1633 2.00000 80 -11.1579 2.00000 81 -11.1496 2.00000 82 -11.1486 2.00000 83 -11.1166 2.00000 84 -11.1069 2.00000 85 -11.0907 2.00000 86 -11.0838 2.00000 87 -11.0558 2.00000 88 -11.0532 2.00000 89 -11.0370 2.00000 90 -11.0307 2.00000 91 -11.0295 2.00000 92 -11.0279 2.00000 93 -11.0186 2.00000 94 -11.0164 2.00000 95 -9.4518 2.00000 96 -9.2742 2.00000 97 -9.2495 2.00000 98 -9.0714 2.00000 99 -9.0648 2.00000 100 -8.8213 2.00000 101 -8.8176 2.00000 102 -8.6633 2.00000 103 -7.9825 2.00000 104 -7.8099 2.00000 105 -7.8049 2.00000 106 -7.7094 2.00000 107 -7.6706 2.00000 108 -7.6686 2.00000 109 -7.6356 2.00000 110 -7.5994 2.00000 111 -7.5910 2.00000 112 -7.4921 2.00000 113 -7.4909 2.00000 114 -7.4452 2.00000 115 -7.4281 2.00000 116 -7.4267 2.00000 117 -7.3795 2.00000 118 -7.3472 2.00000 119 -7.3015 2.00000 120 -7.2825 2.00000 121 -7.2698 2.00000 122 -7.2121 2.00000 123 -7.1747 2.00000 124 -7.0538 2.00000 125 -7.0062 2.00000 126 -6.9693 2.00000 127 -6.9603 2.00000 128 -6.8605 2.00000 129 -6.7668 2.00000 130 -6.7431 2.00000 131 -6.6404 2.00000 132 -6.6393 2.00000 133 -6.6178 2.00000 134 -6.5758 2.00000 135 -6.5541 2.00000 136 -6.4934 2.00000 137 -6.3681 2.00000 138 -6.3469 2.00000 139 -6.3457 2.00000 140 -6.2147 2.00000 141 -6.2142 2.00000 142 -6.1823 2.00000 143 -6.0710 2.00000 144 -6.0642 2.00000 145 -5.9292 2.00000 146 -5.9287 2.00000 147 -5.7370 2.00000 148 -5.6976 2.00000 149 -5.3395 2.00000 150 -5.2776 2.00000 151 -5.1911 2.00000 152 -5.1848 2.00000 153 -4.9156 2.00000 154 -4.8387 2.00000 155 -4.8197 2.00000 156 -4.8065 2.00000 157 -4.7147 2.00000 158 -4.6409 2.00000 159 -4.5676 2.00000 160 -4.5554 2.00000 161 -4.5451 2.00000 162 -4.4521 2.00000 163 -4.4232 2.00000 164 -4.3689 2.00000 165 -4.3163 2.00000 166 -4.2798 2.00000 167 -4.1211 2.00000 168 -4.1046 2.00000 169 -3.8018 2.00000 170 -3.7467 2.00000 171 -3.7291 2.00000 172 -3.6794 2.00000 173 -3.6322 2.00000 174 -3.5892 2.00000 175 -3.5155 2.00000 176 -3.4917 2.00000 177 -3.4513 2.00000 178 -3.4409 2.00000 179 -3.3985 2.00000 180 -3.3425 2.00000 181 -3.2584 2.00000 182 -3.2423 2.00000 183 -3.2390 2.00000 184 -3.2317 2.00000 185 -3.1917 2.00000 186 -3.1667 2.00000 187 -3.1633 2.00000 188 -3.1157 2.00000 189 -3.1125 2.00000 190 -3.0843 2.00000 191 -3.0490 2.00000 192 -2.9777 2.00000 193 -2.9537 2.00000 194 -2.9507 2.00000 195 -2.8935 2.00000 196 -2.8427 2.00000 197 -2.8234 2.00000 198 -2.8178 2.00000 199 -2.8063 2.00000 200 -2.7389 2.00000 201 -2.7350 2.00000 202 -2.6684 2.00000 203 -2.5729 2.00000 204 -2.5646 2.00000 205 -2.5443 2.00000 206 -2.5217 2.00000 207 -2.5100 2.00000 208 -2.4826 2.00000 209 -2.3974 2.00000 210 -2.3775 2.00000 211 -2.3117 2.00000 212 -2.2630 2.00000 213 -2.2417 2.00000 214 -2.2199 2.00000 215 -2.1808 2.00000 216 -2.1542 2.00000 217 -2.1222 2.00000 218 -2.1156 2.00000 219 -2.0220 2.00000 220 -2.0018 2.00000 221 -1.9807 2.00000 222 -1.9599 2.00000 223 -1.8908 2.00000 224 -1.7727 2.00000 225 -1.7555 2.00000 226 -1.7517 2.00000 227 -1.7182 2.00000 228 -1.6957 2.00000 229 -1.5864 2.00000 230 -1.5777 2.00000 231 -1.5217 2.00000 232 -1.5126 2.00000 233 -1.4817 2.00000 234 -1.4722 2.00000 235 -1.3650 2.00000 236 -1.3544 2.00000 237 -1.3042 2.00000 238 -1.2784 2.00000 239 -1.2633 2.00000 240 -1.1947 2.00000 241 -1.1832 2.00000 242 -1.1672 2.00000 243 -1.1591 2.00000 244 -1.1468 2.00000 245 -1.1251 2.00000 246 -1.0832 2.00000 247 -1.0794 2.00000 248 -1.0490 2.00000 249 -1.0300 2.00000 250 -1.0238 2.00000 251 -1.0230 2.00000 252 -0.9589 2.00000 253 -0.9502 2.00000 254 -0.9412 2.00000 255 -0.9324 2.00000 256 -0.8998 2.00000 257 -0.8895 2.00000 258 -0.8805 2.00000 259 -0.8723 2.00000 260 -0.8662 2.00000 261 -0.8332 2.00000 262 -0.8264 2.00000 263 -0.8139 2.00000 264 -0.8118 2.00000 265 -0.7844 2.00000 266 -0.7691 2.00000 267 -0.7330 2.00000 268 -0.7102 2.00000 269 -0.7030 2.00000 270 -0.6825 2.00000 271 -0.6352 2.00000 272 -0.6266 2.00000 273 -0.6184 2.00000 274 -0.6133 2.00000 275 -0.5572 2.00000 276 -0.5414 2.00000 277 -0.5341 2.00000 278 -0.5319 2.00000 279 -0.3314 2.00000 280 -0.3180 2.00000 281 4.6687 0.00000 282 5.7868 0.00000 283 6.0122 0.00000 284 6.3485 0.00000 285 6.4331 0.00000 286 6.6141 0.00000 287 6.6473 0.00000 288 6.7209 0.00000 289 6.8576 0.00000 290 6.9309 0.00000 291 7.0656 0.00000 292 7.1074 0.00000 293 7.1488 0.00000 294 7.2219 0.00000 295 7.3038 0.00000 296 7.3341 0.00000 297 7.3767 0.00000 298 7.4752 0.00000 299 7.5741 0.00000 300 7.6601 0.00000 301 7.6930 0.00000 302 7.6988 0.00000 303 7.7519 0.00000 304 7.7742 0.00000 305 7.8016 0.00000 306 7.8497 0.00000 307 7.8512 0.00000 308 7.9076 0.00000 309 7.9324 0.00000 310 8.0147 0.00000 311 8.0438 0.00000 312 8.0711 0.00000 313 8.0998 0.00000 314 8.1078 0.00000 315 8.1594 0.00000 316 8.1625 0.00000 317 8.2025 0.00000 318 8.2056 0.00000 319 8.2394 0.00000 320 8.2653 0.00000 321 8.2700 0.00000 322 8.2939 0.00000 323 8.3532 0.00000 324 8.4321 0.00000 325 8.4447 0.00000 326 8.4516 0.00000 327 8.5011 0.00000 328 8.5211 0.00000 329 8.5513 0.00000 330 8.6307 0.00000 331 8.6793 0.00000 332 8.6861 0.00000 333 8.7233 0.00000 334 8.7241 0.00000 335 8.7331 0.00000 336 8.7791 0.00000 337 8.7957 0.00000 338 8.8292 0.00000 339 8.9292 0.00000 340 8.9494 0.00000 341 8.9621 0.00000 342 8.9980 0.00000 343 9.0176 0.00000 344 9.0294 0.00000 345 9.0413 0.00000 346 9.0431 0.00000 347 9.1428 0.00000 348 9.1588 0.00000 349 9.2048 0.00000 350 9.2207 0.00000 351 9.2476 0.00000 352 9.3156 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9366 2.00000 2 -27.9366 2.00000 3 -27.6518 2.00000 4 -27.6518 2.00000 5 -27.5378 2.00000 6 -27.5378 2.00000 7 -27.5324 2.00000 8 -27.5324 2.00000 9 -23.4388 2.00000 10 -23.4307 2.00000 11 -23.3713 2.00000 12 -23.3663 2.00000 13 -23.1111 2.00000 14 -23.1046 2.00000 15 -23.0498 2.00000 16 -23.0461 2.00000 17 -19.9080 2.00000 18 -19.8707 2.00000 19 -19.8630 2.00000 20 -19.8259 2.00000 21 -19.7877 2.00000 22 -19.7644 2.00000 23 -19.7314 2.00000 24 -19.7296 2.00000 25 -19.6404 2.00000 26 -19.6400 2.00000 27 -19.6194 2.00000 28 -19.5955 2.00000 29 -19.5523 2.00000 30 -19.5429 2.00000 31 -19.5359 2.00000 32 -19.5296 2.00000 33 -19.5122 2.00000 34 -19.5107 2.00000 35 -19.4679 2.00000 36 -19.4675 2.00000 37 -19.2890 2.00000 38 -19.2506 2.00000 39 -19.2128 2.00000 40 -19.2084 2.00000 41 -19.1950 2.00000 42 -19.1937 2.00000 43 -19.1737 2.00000 44 -19.1735 2.00000 45 -19.1477 2.00000 46 -19.1460 2.00000 47 -19.0935 2.00000 48 -19.0901 2.00000 49 -19.0657 2.00000 50 -19.0339 2.00000 51 -18.9567 2.00000 52 -18.9220 2.00000 53 -18.9213 2.00000 54 -18.9114 2.00000 55 -18.8684 2.00000 56 -18.8567 2.00000 57 -18.8558 2.00000 58 -18.8542 2.00000 59 -18.8135 2.00000 60 -18.7924 2.00000 61 -18.7586 2.00000 62 -18.7319 2.00000 63 -13.3957 2.00000 64 -13.3957 2.00000 65 -12.8278 2.00000 66 -12.8271 2.00000 67 -12.7897 2.00000 68 -12.7892 2.00000 69 -12.6779 2.00000 70 -12.6774 2.00000 71 -11.4570 2.00000 72 -11.4566 2.00000 73 -11.4409 2.00000 74 -11.4400 2.00000 75 -11.4104 2.00000 76 -11.4102 2.00000 77 -11.1883 2.00000 78 -11.1882 2.00000 79 -11.1622 2.00000 80 -11.1618 2.00000 81 -11.1481 2.00000 82 -11.1477 2.00000 83 -11.1125 2.00000 84 -11.1124 2.00000 85 -11.0866 2.00000 86 -11.0866 2.00000 87 -11.0545 2.00000 88 -11.0544 2.00000 89 -11.0346 2.00000 90 -11.0342 2.00000 91 -11.0285 2.00000 92 -11.0283 2.00000 93 -11.0173 2.00000 94 -11.0173 2.00000 95 -9.4407 2.00000 96 -9.3032 2.00000 97 -9.2349 2.00000 98 -9.1065 2.00000 99 -9.0014 2.00000 100 -8.8754 2.00000 101 -8.7820 2.00000 102 -8.6719 2.00000 103 -7.9702 2.00000 104 -7.8423 2.00000 105 -7.8106 2.00000 106 -7.6780 2.00000 107 -7.6769 2.00000 108 -7.6556 2.00000 109 -7.6292 2.00000 110 -7.6271 2.00000 111 -7.5529 2.00000 112 -7.5516 2.00000 113 -7.4546 2.00000 114 -7.4287 2.00000 115 -7.4208 2.00000 116 -7.4102 2.00000 117 -7.3835 2.00000 118 -7.3737 2.00000 119 -7.2950 2.00000 120 -7.2908 2.00000 121 -7.2588 2.00000 122 -7.2215 2.00000 123 -7.1489 2.00000 124 -7.0670 2.00000 125 -6.9975 2.00000 126 -6.9968 2.00000 127 -6.9649 2.00000 128 -6.9281 2.00000 129 -6.7318 2.00000 130 -6.7098 2.00000 131 -6.6767 2.00000 132 -6.6372 2.00000 133 -6.5843 2.00000 134 -6.5719 2.00000 135 -6.5338 2.00000 136 -6.4934 2.00000 137 -6.4074 2.00000 138 -6.3576 2.00000 139 -6.3179 2.00000 140 -6.2334 2.00000 141 -6.2038 2.00000 142 -6.1832 2.00000 143 -6.0670 2.00000 144 -6.0656 2.00000 145 -5.9365 2.00000 146 -5.9195 2.00000 147 -5.7284 2.00000 148 -5.7066 2.00000 149 -5.3231 2.00000 150 -5.2871 2.00000 151 -5.2157 2.00000 152 -5.1793 2.00000 153 -4.8867 2.00000 154 -4.8742 2.00000 155 -4.8033 2.00000 156 -4.7528 2.00000 157 -4.7150 2.00000 158 -4.6933 2.00000 159 -4.5678 2.00000 160 -4.5540 2.00000 161 -4.4966 2.00000 162 -4.4791 2.00000 163 -4.4080 2.00000 164 -4.3926 2.00000 165 -4.3061 2.00000 166 -4.3042 2.00000 167 -4.1305 2.00000 168 -4.1004 2.00000 169 -3.8125 2.00000 170 -3.7604 2.00000 171 -3.7078 2.00000 172 -3.6776 2.00000 173 -3.6205 2.00000 174 -3.5917 2.00000 175 -3.5410 2.00000 176 -3.4983 2.00000 177 -3.4595 2.00000 178 -3.4382 2.00000 179 -3.3861 2.00000 180 -3.3667 2.00000 181 -3.2468 2.00000 182 -3.2466 2.00000 183 -3.2227 2.00000 184 -3.2135 2.00000 185 -3.1653 2.00000 186 -3.1607 2.00000 187 -3.1557 2.00000 188 -3.1505 2.00000 189 -3.1098 2.00000 190 -3.0822 2.00000 191 -3.0526 2.00000 192 -2.9649 2.00000 193 -2.9535 2.00000 194 -2.9295 2.00000 195 -2.9042 2.00000 196 -2.8848 2.00000 197 -2.8591 2.00000 198 -2.8165 2.00000 199 -2.7856 2.00000 200 -2.7279 2.00000 201 -2.6916 2.00000 202 -2.6818 2.00000 203 -2.5700 2.00000 204 -2.5524 2.00000 205 -2.5385 2.00000 206 -2.5295 2.00000 207 -2.5041 2.00000 208 -2.4900 2.00000 209 -2.4071 2.00000 210 -2.3757 2.00000 211 -2.2927 2.00000 212 -2.2921 2.00000 213 -2.2190 2.00000 214 -2.2064 2.00000 215 -2.1838 2.00000 216 -2.1523 2.00000 217 -2.1173 2.00000 218 -2.1065 2.00000 219 -2.0940 2.00000 220 -2.0008 2.00000 221 -1.9762 2.00000 222 -1.9497 2.00000 223 -1.8681 2.00000 224 -1.7685 2.00000 225 -1.7683 2.00000 226 -1.7558 2.00000 227 -1.7181 2.00000 228 -1.7074 2.00000 229 -1.5806 2.00000 230 -1.5796 2.00000 231 -1.5110 2.00000 232 -1.5101 2.00000 233 -1.4881 2.00000 234 -1.4385 2.00000 235 -1.3756 2.00000 236 -1.3588 2.00000 237 -1.3125 2.00000 238 -1.2820 2.00000 239 -1.2671 2.00000 240 -1.1877 2.00000 241 -1.1801 2.00000 242 -1.1637 2.00000 243 -1.1534 2.00000 244 -1.1370 2.00000 245 -1.1286 2.00000 246 -1.0929 2.00000 247 -1.0824 2.00000 248 -1.0756 2.00000 249 -1.0241 2.00000 250 -1.0090 2.00000 251 -0.9958 2.00000 252 -0.9828 2.00000 253 -0.9785 2.00000 254 -0.9514 2.00000 255 -0.9242 2.00000 256 -0.9113 2.00000 257 -0.8958 2.00000 258 -0.8777 2.00000 259 -0.8745 2.00000 260 -0.8496 2.00000 261 -0.8426 2.00000 262 -0.8142 2.00000 263 -0.7949 2.00000 264 -0.7710 2.00000 265 -0.7630 2.00000 266 -0.7603 2.00000 267 -0.7559 2.00000 268 -0.7467 2.00000 269 -0.6993 2.00000 270 -0.6991 2.00000 271 -0.6596 2.00000 272 -0.6298 2.00000 273 -0.6252 2.00000 274 -0.6042 2.00000 275 -0.5584 2.00000 276 -0.5507 2.00000 277 -0.5435 2.00000 278 -0.4829 2.00000 279 -0.3394 2.00000 280 -0.3290 2.00000 281 5.0326 0.00000 282 5.1762 0.00000 283 6.1079 0.00000 284 6.2131 0.00000 285 6.4716 0.00000 286 6.6407 0.00000 287 6.6599 0.00000 288 6.7593 0.00000 289 6.9089 0.00000 290 7.0113 0.00000 291 7.1200 0.00000 292 7.2049 0.00000 293 7.2729 0.00000 294 7.3168 0.00000 295 7.3286 0.00000 296 7.3425 0.00000 297 7.3941 0.00000 298 7.5205 0.00000 299 7.5595 0.00000 300 7.5873 0.00000 301 7.6470 0.00000 302 7.6505 0.00000 303 7.7265 0.00000 304 7.7586 0.00000 305 7.7912 0.00000 306 7.8094 0.00000 307 7.8881 0.00000 308 7.9437 0.00000 309 7.9464 0.00000 310 7.9532 0.00000 311 7.9762 0.00000 312 8.0211 0.00000 313 8.0678 0.00000 314 8.0685 0.00000 315 8.1008 0.00000 316 8.1354 0.00000 317 8.1663 0.00000 318 8.2116 0.00000 319 8.2272 0.00000 320 8.2669 0.00000 321 8.3373 0.00000 322 8.3537 0.00000 323 8.3833 0.00000 324 8.4190 0.00000 325 8.4580 0.00000 326 8.4812 0.00000 327 8.4994 0.00000 328 8.5118 0.00000 329 8.5545 0.00000 330 8.5644 0.00000 331 8.5647 0.00000 332 8.6578 0.00000 333 8.6641 0.00000 334 8.7119 0.00000 335 8.7441 0.00000 336 8.7982 0.00000 337 8.8064 0.00000 338 8.8623 0.00000 339 8.8886 0.00000 340 8.9525 0.00000 341 8.9540 0.00000 342 8.9982 0.00000 343 9.0137 0.00000 344 9.0580 0.00000 345 9.0615 0.00000 346 9.0615 0.00000 347 9.1540 0.00000 348 9.1873 0.00000 349 9.1964 0.00000 350 9.2317 0.00000 351 9.2349 0.00000 352 9.2540 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9366 2.00000 2 -27.9366 2.00000 3 -27.6518 2.00000 4 -27.6518 2.00000 5 -27.5379 2.00000 6 -27.5378 2.00000 7 -27.5325 2.00000 8 -27.5324 2.00000 9 -23.4380 2.00000 10 -23.4315 2.00000 11 -23.3722 2.00000 12 -23.3655 2.00000 13 -23.1116 2.00000 14 -23.1041 2.00000 15 -23.0493 2.00000 16 -23.0467 2.00000 17 -19.9088 2.00000 18 -19.8697 2.00000 19 -19.8636 2.00000 20 -19.8241 2.00000 21 -19.7862 2.00000 22 -19.7659 2.00000 23 -19.7321 2.00000 24 -19.7307 2.00000 25 -19.6435 2.00000 26 -19.6385 2.00000 27 -19.6196 2.00000 28 -19.5946 2.00000 29 -19.5520 2.00000 30 -19.5439 2.00000 31 -19.5359 2.00000 32 -19.5275 2.00000 33 -19.5144 2.00000 34 -19.5097 2.00000 35 -19.4680 2.00000 36 -19.4674 2.00000 37 -19.2861 2.00000 38 -19.2525 2.00000 39 -19.2156 2.00000 40 -19.2129 2.00000 41 -19.1947 2.00000 42 -19.1907 2.00000 43 -19.1758 2.00000 44 -19.1714 2.00000 45 -19.1474 2.00000 46 -19.1445 2.00000 47 -19.0989 2.00000 48 -19.0816 2.00000 49 -19.0612 2.00000 50 -19.0407 2.00000 51 -18.9577 2.00000 52 -18.9213 2.00000 53 -18.9212 2.00000 54 -18.9121 2.00000 55 -18.8691 2.00000 56 -18.8555 2.00000 57 -18.8553 2.00000 58 -18.8547 2.00000 59 -18.8138 2.00000 60 -18.7922 2.00000 61 -18.7588 2.00000 62 -18.7320 2.00000 63 -13.3966 2.00000 64 -13.3949 2.00000 65 -12.8307 2.00000 66 -12.8242 2.00000 67 -12.7911 2.00000 68 -12.7876 2.00000 69 -12.6793 2.00000 70 -12.6759 2.00000 71 -11.4573 2.00000 72 -11.4564 2.00000 73 -11.4407 2.00000 74 -11.4401 2.00000 75 -11.4105 2.00000 76 -11.4102 2.00000 77 -11.1894 2.00000 78 -11.1870 2.00000 79 -11.1628 2.00000 80 -11.1590 2.00000 81 -11.1506 2.00000 82 -11.1481 2.00000 83 -11.1170 2.00000 84 -11.1064 2.00000 85 -11.0903 2.00000 86 -11.0848 2.00000 87 -11.0562 2.00000 88 -11.0528 2.00000 89 -11.0374 2.00000 90 -11.0301 2.00000 91 -11.0290 2.00000 92 -11.0286 2.00000 93 -11.0186 2.00000 94 -11.0164 2.00000 95 -9.4511 2.00000 96 -9.2691 2.00000 97 -9.2408 2.00000 98 -9.0865 2.00000 99 -9.0392 2.00000 100 -8.8569 2.00000 101 -8.8500 2.00000 102 -8.6159 2.00000 103 -7.9748 2.00000 104 -7.8213 2.00000 105 -7.8173 2.00000 106 -7.7192 2.00000 107 -7.6665 2.00000 108 -7.6583 2.00000 109 -7.6303 2.00000 110 -7.6182 2.00000 111 -7.6035 2.00000 112 -7.4665 2.00000 113 -7.4540 2.00000 114 -7.4377 2.00000 115 -7.4324 2.00000 116 -7.4174 2.00000 117 -7.3732 2.00000 118 -7.3550 2.00000 119 -7.2928 2.00000 120 -7.2715 2.00000 121 -7.2580 2.00000 122 -7.2566 2.00000 123 -7.1900 2.00000 124 -7.0689 2.00000 125 -6.9986 2.00000 126 -6.9669 2.00000 127 -6.9654 2.00000 128 -6.8779 2.00000 129 -6.8024 2.00000 130 -6.7513 2.00000 131 -6.6276 2.00000 132 -6.6160 2.00000 133 -6.6029 2.00000 134 -6.5541 2.00000 135 -6.5270 2.00000 136 -6.5051 2.00000 137 -6.4108 2.00000 138 -6.3532 2.00000 139 -6.3343 2.00000 140 -6.2242 2.00000 141 -6.2045 2.00000 142 -6.1768 2.00000 143 -6.0758 2.00000 144 -6.0600 2.00000 145 -5.9461 2.00000 146 -5.9073 2.00000 147 -5.7201 2.00000 148 -5.7158 2.00000 149 -5.3342 2.00000 150 -5.2554 2.00000 151 -5.2428 2.00000 152 -5.1707 2.00000 153 -4.9118 2.00000 154 -4.8709 2.00000 155 -4.7671 2.00000 156 -4.7520 2.00000 157 -4.7266 2.00000 158 -4.6477 2.00000 159 -4.6311 2.00000 160 -4.5467 2.00000 161 -4.4769 2.00000 162 -4.4746 2.00000 163 -4.4571 2.00000 164 -4.3458 2.00000 165 -4.3233 2.00000 166 -4.3107 2.00000 167 -4.1374 2.00000 168 -4.0952 2.00000 169 -3.8285 2.00000 170 -3.7352 2.00000 171 -3.7293 2.00000 172 -3.6708 2.00000 173 -3.6172 2.00000 174 -3.6115 2.00000 175 -3.5015 2.00000 176 -3.4937 2.00000 177 -3.4877 2.00000 178 -3.3992 2.00000 179 -3.3964 2.00000 180 -3.3869 2.00000 181 -3.2791 2.00000 182 -3.2482 2.00000 183 -3.2149 2.00000 184 -3.2129 2.00000 185 -3.1765 2.00000 186 -3.1546 2.00000 187 -3.1478 2.00000 188 -3.1391 2.00000 189 -3.0854 2.00000 190 -3.0845 2.00000 191 -3.0610 2.00000 192 -2.9891 2.00000 193 -2.9706 2.00000 194 -2.9171 2.00000 195 -2.8919 2.00000 196 -2.8704 2.00000 197 -2.8510 2.00000 198 -2.8040 2.00000 199 -2.7725 2.00000 200 -2.7256 2.00000 201 -2.7076 2.00000 202 -2.6635 2.00000 203 -2.5652 2.00000 204 -2.5645 2.00000 205 -2.5429 2.00000 206 -2.5330 2.00000 207 -2.5231 2.00000 208 -2.4723 2.00000 209 -2.4177 2.00000 210 -2.3750 2.00000 211 -2.3171 2.00000 212 -2.2627 2.00000 213 -2.2126 2.00000 214 -2.1908 2.00000 215 -2.1841 2.00000 216 -2.1663 2.00000 217 -2.1605 2.00000 218 -2.1057 2.00000 219 -2.0090 2.00000 220 -2.0083 2.00000 221 -1.9777 2.00000 222 -1.9627 2.00000 223 -1.8942 2.00000 224 -1.7728 2.00000 225 -1.7681 2.00000 226 -1.7536 2.00000 227 -1.7511 2.00000 228 -1.6982 2.00000 229 -1.5826 2.00000 230 -1.5651 2.00000 231 -1.5123 2.00000 232 -1.5022 2.00000 233 -1.4913 2.00000 234 -1.4311 2.00000 235 -1.3805 2.00000 236 -1.3524 2.00000 237 -1.3117 2.00000 238 -1.2742 2.00000 239 -1.2690 2.00000 240 -1.2224 2.00000 241 -1.1943 2.00000 242 -1.1707 2.00000 243 -1.1525 2.00000 244 -1.1484 2.00000 245 -1.1137 2.00000 246 -1.1011 2.00000 247 -1.0514 2.00000 248 -1.0475 2.00000 249 -1.0354 2.00000 250 -1.0250 2.00000 251 -0.9898 2.00000 252 -0.9898 2.00000 253 -0.9626 2.00000 254 -0.9379 2.00000 255 -0.9312 2.00000 256 -0.8964 2.00000 257 -0.8932 2.00000 258 -0.8831 2.00000 259 -0.8815 2.00000 260 -0.8665 2.00000 261 -0.8461 2.00000 262 -0.8288 2.00000 263 -0.8109 2.00000 264 -0.7824 2.00000 265 -0.7745 2.00000 266 -0.7594 2.00000 267 -0.7387 2.00000 268 -0.7127 2.00000 269 -0.6945 2.00000 270 -0.6845 2.00000 271 -0.6563 2.00000 272 -0.6502 2.00000 273 -0.6273 2.00000 274 -0.6040 2.00000 275 -0.5704 2.00000 276 -0.5505 2.00000 277 -0.5470 2.00000 278 -0.4820 2.00000 279 -0.3354 2.00000 280 -0.3232 2.00000 281 5.2225 0.00000 282 5.4066 0.00000 283 5.4300 0.00000 284 6.0189 0.00000 285 6.5869 0.00000 286 6.6569 0.00000 287 6.8776 0.00000 288 6.9166 0.00000 289 6.9845 0.00000 290 7.0761 0.00000 291 7.1450 0.00000 292 7.1548 0.00000 293 7.3081 0.00000 294 7.3395 0.00000 295 7.3701 0.00000 296 7.3878 0.00000 297 7.3955 0.00000 298 7.4288 0.00000 299 7.4452 0.00000 300 7.5440 0.00000 301 7.6176 0.00000 302 7.7138 0.00000 303 7.7508 0.00000 304 7.8071 0.00000 305 7.8314 0.00000 306 7.8418 0.00000 307 7.8874 0.00000 308 7.8909 0.00000 309 7.9018 0.00000 310 7.9805 0.00000 311 8.0024 0.00000 312 8.0185 0.00000 313 8.0628 0.00000 314 8.0709 0.00000 315 8.1089 0.00000 316 8.1141 0.00000 317 8.1560 0.00000 318 8.1580 0.00000 319 8.1789 0.00000 320 8.2694 0.00000 321 8.2695 0.00000 322 8.2889 0.00000 323 8.3852 0.00000 324 8.4408 0.00000 325 8.4428 0.00000 326 8.4957 0.00000 327 8.5200 0.00000 328 8.5338 0.00000 329 8.5466 0.00000 330 8.5959 0.00000 331 8.6723 0.00000 332 8.7157 0.00000 333 8.7376 0.00000 334 8.7523 0.00000 335 8.7536 0.00000 336 8.7731 0.00000 337 8.7855 0.00000 338 8.7996 0.00000 339 8.8055 0.00000 340 8.8477 0.00000 341 8.9021 0.00000 342 8.9382 0.00000 343 8.9665 0.00000 344 9.0096 0.00000 345 9.0644 0.00000 346 9.0731 0.00000 347 9.0757 0.00000 348 9.1838 0.00000 349 9.1843 0.00000 350 9.1850 0.00000 351 9.2447 0.00000 352 9.2549 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9366 2.00000 2 -27.9366 2.00000 3 -27.6518 2.00000 4 -27.6518 2.00000 5 -27.5379 2.00000 6 -27.5378 2.00000 7 -27.5325 2.00000 8 -27.5324 2.00000 9 -23.4392 2.00000 10 -23.4295 2.00000 11 -23.3703 2.00000 12 -23.3670 2.00000 13 -23.1110 2.00000 14 -23.1054 2.00000 15 -23.0504 2.00000 16 -23.0458 2.00000 17 -19.9189 2.00000 18 -19.8842 2.00000 19 -19.8548 2.00000 20 -19.8108 2.00000 21 -19.7815 2.00000 22 -19.7762 2.00000 23 -19.7260 2.00000 24 -19.7242 2.00000 25 -19.6451 2.00000 26 -19.6356 2.00000 27 -19.6118 2.00000 28 -19.6001 2.00000 29 -19.5647 2.00000 30 -19.5606 2.00000 31 -19.5322 2.00000 32 -19.5159 2.00000 33 -19.5146 2.00000 34 -19.4958 2.00000 35 -19.4718 2.00000 36 -19.4659 2.00000 37 -19.2838 2.00000 38 -19.2474 2.00000 39 -19.2071 2.00000 40 -19.2048 2.00000 41 -19.1994 2.00000 42 -19.1965 2.00000 43 -19.1770 2.00000 44 -19.1719 2.00000 45 -19.1472 2.00000 46 -19.1398 2.00000 47 -19.0890 2.00000 48 -19.0881 2.00000 49 -19.0803 2.00000 50 -19.0329 2.00000 51 -18.9561 2.00000 52 -18.9250 2.00000 53 -18.9213 2.00000 54 -18.9144 2.00000 55 -18.8681 2.00000 56 -18.8583 2.00000 57 -18.8576 2.00000 58 -18.8572 2.00000 59 -18.8127 2.00000 60 -18.7916 2.00000 61 -18.7585 2.00000 62 -18.7320 2.00000 63 -13.3991 2.00000 64 -13.3985 2.00000 65 -12.8307 2.00000 66 -12.8251 2.00000 67 -12.7830 2.00000 68 -12.7815 2.00000 69 -12.6797 2.00000 70 -12.6752 2.00000 71 -11.4580 2.00000 72 -11.4573 2.00000 73 -11.4417 2.00000 74 -11.4396 2.00000 75 -11.4147 2.00000 76 -11.4141 2.00000 77 -11.1889 2.00000 78 -11.1864 2.00000 79 -11.1637 2.00000 80 -11.1581 2.00000 81 -11.1491 2.00000 82 -11.1486 2.00000 83 -11.1181 2.00000 84 -11.1074 2.00000 85 -11.0905 2.00000 86 -11.0837 2.00000 87 -11.0561 2.00000 88 -11.0526 2.00000 89 -11.0361 2.00000 90 -11.0308 2.00000 91 -11.0295 2.00000 92 -11.0295 2.00000 93 -11.0190 2.00000 94 -11.0156 2.00000 95 -9.4092 2.00000 96 -9.2142 2.00000 97 -9.2045 2.00000 98 -9.0996 2.00000 99 -9.0170 2.00000 100 -8.8973 2.00000 101 -8.8883 2.00000 102 -8.7272 2.00000 103 -7.9335 2.00000 104 -7.8750 2.00000 105 -7.8610 2.00000 106 -7.7043 2.00000 107 -7.6984 2.00000 108 -7.6650 2.00000 109 -7.6258 2.00000 110 -7.5982 2.00000 111 -7.5644 2.00000 112 -7.4993 2.00000 113 -7.4893 2.00000 114 -7.4581 2.00000 115 -7.4321 2.00000 116 -7.4048 2.00000 117 -7.3718 2.00000 118 -7.3423 2.00000 119 -7.3098 2.00000 120 -7.2857 2.00000 121 -7.2577 2.00000 122 -7.1763 2.00000 123 -7.1690 2.00000 124 -7.0853 2.00000 125 -7.0484 2.00000 126 -6.9338 2.00000 127 -6.8861 2.00000 128 -6.8775 2.00000 129 -6.7473 2.00000 130 -6.7273 2.00000 131 -6.6864 2.00000 132 -6.6434 2.00000 133 -6.5677 2.00000 134 -6.5551 2.00000 135 -6.5294 2.00000 136 -6.4897 2.00000 137 -6.3712 2.00000 138 -6.3168 2.00000 139 -6.2870 2.00000 140 -6.2644 2.00000 141 -6.2607 2.00000 142 -6.1399 2.00000 143 -6.1273 2.00000 144 -6.1118 2.00000 145 -5.9337 2.00000 146 -5.9200 2.00000 147 -5.7314 2.00000 148 -5.6959 2.00000 149 -5.3507 2.00000 150 -5.2495 2.00000 151 -5.1899 2.00000 152 -5.1438 2.00000 153 -4.9500 2.00000 154 -4.8603 2.00000 155 -4.7963 2.00000 156 -4.7676 2.00000 157 -4.7258 2.00000 158 -4.6312 2.00000 159 -4.5933 2.00000 160 -4.5723 2.00000 161 -4.5187 2.00000 162 -4.5093 2.00000 163 -4.4269 2.00000 164 -4.3381 2.00000 165 -4.2893 2.00000 166 -4.2524 2.00000 167 -4.2120 2.00000 168 -4.1895 2.00000 169 -3.8006 2.00000 170 -3.7889 2.00000 171 -3.7562 2.00000 172 -3.6324 2.00000 173 -3.5858 2.00000 174 -3.5514 2.00000 175 -3.4651 2.00000 176 -3.4375 2.00000 177 -3.3958 2.00000 178 -3.3418 2.00000 179 -3.3398 2.00000 180 -3.3055 2.00000 181 -3.3008 2.00000 182 -3.2416 2.00000 183 -3.1978 2.00000 184 -3.1955 2.00000 185 -3.1719 2.00000 186 -3.1713 2.00000 187 -3.1369 2.00000 188 -3.1311 2.00000 189 -3.1065 2.00000 190 -3.0794 2.00000 191 -3.0608 2.00000 192 -3.0422 2.00000 193 -3.0069 2.00000 194 -2.9505 2.00000 195 -2.9316 2.00000 196 -2.8939 2.00000 197 -2.8821 2.00000 198 -2.8537 2.00000 199 -2.7906 2.00000 200 -2.7618 2.00000 201 -2.7205 2.00000 202 -2.6515 2.00000 203 -2.6164 2.00000 204 -2.5971 2.00000 205 -2.5965 2.00000 206 -2.5922 2.00000 207 -2.5247 2.00000 208 -2.5143 2.00000 209 -2.3954 2.00000 210 -2.3789 2.00000 211 -2.2821 2.00000 212 -2.2321 2.00000 213 -2.2307 2.00000 214 -2.1966 2.00000 215 -2.1847 2.00000 216 -2.1761 2.00000 217 -2.1300 2.00000 218 -2.0337 2.00000 219 -2.0132 2.00000 220 -1.9637 2.00000 221 -1.9351 2.00000 222 -1.9216 2.00000 223 -1.8629 2.00000 224 -1.7846 2.00000 225 -1.7559 2.00000 226 -1.7486 2.00000 227 -1.7339 2.00000 228 -1.7220 2.00000 229 -1.5548 2.00000 230 -1.5546 2.00000 231 -1.5137 2.00000 232 -1.5118 2.00000 233 -1.4926 2.00000 234 -1.4542 2.00000 235 -1.3942 2.00000 236 -1.3735 2.00000 237 -1.3045 2.00000 238 -1.3002 2.00000 239 -1.2701 2.00000 240 -1.1916 2.00000 241 -1.1731 2.00000 242 -1.1579 2.00000 243 -1.1473 2.00000 244 -1.1415 2.00000 245 -1.1312 2.00000 246 -1.0976 2.00000 247 -1.0676 2.00000 248 -1.0395 2.00000 249 -1.0381 2.00000 250 -1.0279 2.00000 251 -0.9828 2.00000 252 -0.9599 2.00000 253 -0.9485 2.00000 254 -0.9429 2.00000 255 -0.9251 2.00000 256 -0.9054 2.00000 257 -0.8965 2.00000 258 -0.8919 2.00000 259 -0.8818 2.00000 260 -0.8687 2.00000 261 -0.8644 2.00000 262 -0.8419 2.00000 263 -0.8264 2.00000 264 -0.8060 2.00000 265 -0.7932 2.00000 266 -0.7660 2.00000 267 -0.7443 2.00000 268 -0.7438 2.00000 269 -0.7120 2.00000 270 -0.6959 2.00000 271 -0.6929 2.00000 272 -0.6376 2.00000 273 -0.6319 2.00000 274 -0.6141 2.00000 275 -0.5598 2.00000 276 -0.5549 2.00000 277 -0.5344 2.00000 278 -0.5296 2.00000 279 -0.3348 2.00000 280 -0.3098 2.00000 281 5.2636 0.00000 282 5.4483 0.00000 283 6.2285 0.00000 284 6.2538 0.00000 285 6.3491 0.00000 286 6.4439 0.00000 287 6.6577 0.00000 288 6.8033 0.00000 289 6.8128 0.00000 290 6.8768 0.00000 291 7.0221 0.00000 292 7.0953 0.00000 293 7.1189 0.00000 294 7.1497 0.00000 295 7.2858 0.00000 296 7.3048 0.00000 297 7.3164 0.00000 298 7.3499 0.00000 299 7.3743 0.00000 300 7.6216 0.00000 301 7.6216 0.00000 302 7.6341 0.00000 303 7.7369 0.00000 304 7.7626 0.00000 305 7.7810 0.00000 306 7.8485 0.00000 307 7.8700 0.00000 308 7.9609 0.00000 309 7.9650 0.00000 310 8.0361 0.00000 311 8.0704 0.00000 312 8.0740 0.00000 313 8.0788 0.00000 314 8.0999 0.00000 315 8.1232 0.00000 316 8.2020 0.00000 317 8.2493 0.00000 318 8.2496 0.00000 319 8.2755 0.00000 320 8.2858 0.00000 321 8.3563 0.00000 322 8.4151 0.00000 323 8.4374 0.00000 324 8.4475 0.00000 325 8.4910 0.00000 326 8.4922 0.00000 327 8.5380 0.00000 328 8.5976 0.00000 329 8.6150 0.00000 330 8.6153 0.00000 331 8.6279 0.00000 332 8.7755 0.00000 333 8.7884 0.00000 334 8.7978 0.00000 335 8.7998 0.00000 336 8.8174 0.00000 337 8.8591 0.00000 338 8.8942 0.00000 339 8.9036 0.00000 340 8.9068 0.00000 341 8.9284 0.00000 342 8.9682 0.00000 343 8.9806 0.00000 344 8.9962 0.00000 345 9.0842 0.00000 346 9.1120 0.00000 347 9.1199 0.00000 348 9.1307 0.00000 349 9.1385 0.00000 350 9.1422 0.00000 351 9.2435 0.00000 352 9.2657 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9366 2.00000 2 -27.9366 2.00000 3 -27.6518 2.00000 4 -27.6518 2.00000 5 -27.5378 2.00000 6 -27.5378 2.00000 7 -27.5324 2.00000 8 -27.5324 2.00000 9 -23.4385 2.00000 10 -23.4304 2.00000 11 -23.3713 2.00000 12 -23.3661 2.00000 13 -23.1115 2.00000 14 -23.1050 2.00000 15 -23.0500 2.00000 16 -23.0463 2.00000 17 -19.9184 2.00000 18 -19.8850 2.00000 19 -19.8547 2.00000 20 -19.8122 2.00000 21 -19.7799 2.00000 22 -19.7742 2.00000 23 -19.7270 2.00000 24 -19.7267 2.00000 25 -19.6407 2.00000 26 -19.6385 2.00000 27 -19.6141 2.00000 28 -19.6003 2.00000 29 -19.5649 2.00000 30 -19.5594 2.00000 31 -19.5332 2.00000 32 -19.5160 2.00000 33 -19.5122 2.00000 34 -19.4991 2.00000 35 -19.4691 2.00000 36 -19.4671 2.00000 37 -19.2813 2.00000 38 -19.2497 2.00000 39 -19.2101 2.00000 40 -19.2082 2.00000 41 -19.1971 2.00000 42 -19.1949 2.00000 43 -19.1756 2.00000 44 -19.1743 2.00000 45 -19.1463 2.00000 46 -19.1394 2.00000 47 -19.0938 2.00000 48 -19.0858 2.00000 49 -19.0706 2.00000 50 -19.0386 2.00000 51 -18.9571 2.00000 52 -18.9252 2.00000 53 -18.9206 2.00000 54 -18.9147 2.00000 55 -18.8688 2.00000 56 -18.8586 2.00000 57 -18.8579 2.00000 58 -18.8557 2.00000 59 -18.8130 2.00000 60 -18.7916 2.00000 61 -18.7586 2.00000 62 -18.7322 2.00000 63 -13.3989 2.00000 64 -13.3986 2.00000 65 -12.8280 2.00000 66 -12.8280 2.00000 67 -12.7823 2.00000 68 -12.7820 2.00000 69 -12.6773 2.00000 70 -12.6772 2.00000 71 -11.4579 2.00000 72 -11.4575 2.00000 73 -11.4411 2.00000 74 -11.4402 2.00000 75 -11.4145 2.00000 76 -11.4142 2.00000 77 -11.1878 2.00000 78 -11.1877 2.00000 79 -11.1624 2.00000 80 -11.1619 2.00000 81 -11.1481 2.00000 82 -11.1475 2.00000 83 -11.1135 2.00000 84 -11.1134 2.00000 85 -11.0865 2.00000 86 -11.0865 2.00000 87 -11.0543 2.00000 88 -11.0542 2.00000 89 -11.0340 2.00000 90 -11.0337 2.00000 91 -11.0294 2.00000 92 -11.0293 2.00000 93 -11.0172 2.00000 94 -11.0171 2.00000 95 -9.4089 2.00000 96 -9.2140 2.00000 97 -9.2030 2.00000 98 -9.0940 2.00000 99 -9.0184 2.00000 100 -8.9057 2.00000 101 -8.8893 2.00000 102 -8.7238 2.00000 103 -7.9326 2.00000 104 -7.8729 2.00000 105 -7.8648 2.00000 106 -7.7053 2.00000 107 -7.7033 2.00000 108 -7.6371 2.00000 109 -7.6323 2.00000 110 -7.5996 2.00000 111 -7.5716 2.00000 112 -7.5494 2.00000 113 -7.4969 2.00000 114 -7.4264 2.00000 115 -7.4025 2.00000 116 -7.3847 2.00000 117 -7.3682 2.00000 118 -7.3673 2.00000 119 -7.3004 2.00000 120 -7.2819 2.00000 121 -7.2567 2.00000 122 -7.1887 2.00000 123 -7.1756 2.00000 124 -7.0824 2.00000 125 -7.0566 2.00000 126 -6.9274 2.00000 127 -6.8876 2.00000 128 -6.8761 2.00000 129 -6.7521 2.00000 130 -6.7230 2.00000 131 -6.6913 2.00000 132 -6.6621 2.00000 133 -6.5661 2.00000 134 -6.5434 2.00000 135 -6.5207 2.00000 136 -6.5154 2.00000 137 -6.3550 2.00000 138 -6.2912 2.00000 139 -6.2878 2.00000 140 -6.2757 2.00000 141 -6.2609 2.00000 142 -6.1344 2.00000 143 -6.1298 2.00000 144 -6.1247 2.00000 145 -5.9318 2.00000 146 -5.9209 2.00000 147 -5.7214 2.00000 148 -5.7063 2.00000 149 -5.3227 2.00000 150 -5.2598 2.00000 151 -5.1876 2.00000 152 -5.1741 2.00000 153 -4.9087 2.00000 154 -4.9050 2.00000 155 -4.7803 2.00000 156 -4.7352 2.00000 157 -4.7227 2.00000 158 -4.6918 2.00000 159 -4.5672 2.00000 160 -4.5406 2.00000 161 -4.5365 2.00000 162 -4.5119 2.00000 163 -4.4007 2.00000 164 -4.3900 2.00000 165 -4.2868 2.00000 166 -4.2601 2.00000 167 -4.2150 2.00000 168 -4.1858 2.00000 169 -3.8088 2.00000 170 -3.7913 2.00000 171 -3.7447 2.00000 172 -3.6181 2.00000 173 -3.5746 2.00000 174 -3.5743 2.00000 175 -3.4803 2.00000 176 -3.4222 2.00000 177 -3.3737 2.00000 178 -3.3365 2.00000 179 -3.3333 2.00000 180 -3.3301 2.00000 181 -3.3120 2.00000 182 -3.2264 2.00000 183 -3.2113 2.00000 184 -3.2050 2.00000 185 -3.1794 2.00000 186 -3.1652 2.00000 187 -3.1484 2.00000 188 -3.1102 2.00000 189 -3.0960 2.00000 190 -3.0767 2.00000 191 -3.0585 2.00000 192 -3.0277 2.00000 193 -3.0163 2.00000 194 -2.9371 2.00000 195 -2.9215 2.00000 196 -2.9113 2.00000 197 -2.8661 2.00000 198 -2.8379 2.00000 199 -2.7756 2.00000 200 -2.7638 2.00000 201 -2.7228 2.00000 202 -2.7120 2.00000 203 -2.6215 2.00000 204 -2.6171 2.00000 205 -2.5882 2.00000 206 -2.5650 2.00000 207 -2.5281 2.00000 208 -2.5244 2.00000 209 -2.3871 2.00000 210 -2.3567 2.00000 211 -2.2676 2.00000 212 -2.2522 2.00000 213 -2.2137 2.00000 214 -2.2129 2.00000 215 -2.1817 2.00000 216 -2.1582 2.00000 217 -2.1541 2.00000 218 -2.0477 2.00000 219 -2.0159 2.00000 220 -1.9673 2.00000 221 -1.9407 2.00000 222 -1.9019 2.00000 223 -1.8708 2.00000 224 -1.7821 2.00000 225 -1.7593 2.00000 226 -1.7476 2.00000 227 -1.7456 2.00000 228 -1.7342 2.00000 229 -1.5559 2.00000 230 -1.5496 2.00000 231 -1.5222 2.00000 232 -1.5045 2.00000 233 -1.4594 2.00000 234 -1.4573 2.00000 235 -1.3986 2.00000 236 -1.3692 2.00000 237 -1.3140 2.00000 238 -1.3037 2.00000 239 -1.2729 2.00000 240 -1.1924 2.00000 241 -1.1651 2.00000 242 -1.1596 2.00000 243 -1.1491 2.00000 244 -1.1487 2.00000 245 -1.1169 2.00000 246 -1.1039 2.00000 247 -1.0791 2.00000 248 -1.0337 2.00000 249 -1.0230 2.00000 250 -1.0056 2.00000 251 -0.9931 2.00000 252 -0.9786 2.00000 253 -0.9644 2.00000 254 -0.9603 2.00000 255 -0.9413 2.00000 256 -0.9189 2.00000 257 -0.8891 2.00000 258 -0.8746 2.00000 259 -0.8679 2.00000 260 -0.8548 2.00000 261 -0.8516 2.00000 262 -0.8206 2.00000 263 -0.8013 2.00000 264 -0.7991 2.00000 265 -0.7927 2.00000 266 -0.7805 2.00000 267 -0.7619 2.00000 268 -0.7581 2.00000 269 -0.7061 2.00000 270 -0.6950 2.00000 271 -0.6830 2.00000 272 -0.6655 2.00000 273 -0.6251 2.00000 274 -0.6187 2.00000 275 -0.5936 2.00000 276 -0.5544 2.00000 277 -0.5463 2.00000 278 -0.4776 2.00000 279 -0.3352 2.00000 280 -0.3265 2.00000 281 5.4336 0.00000 282 5.6718 0.00000 283 5.8208 0.00000 284 5.8934 0.00000 285 6.4133 0.00000 286 6.4987 0.00000 287 6.6221 0.00000 288 6.7728 0.00000 289 6.8020 0.00000 290 6.9195 0.00000 291 7.0886 0.00000 292 7.1049 0.00000 293 7.2052 0.00000 294 7.2632 0.00000 295 7.3257 0.00000 296 7.3340 0.00000 297 7.3732 0.00000 298 7.4683 0.00000 299 7.5301 0.00000 300 7.5341 0.00000 301 7.5907 0.00000 302 7.6306 0.00000 303 7.6504 0.00000 304 7.7843 0.00000 305 7.8357 0.00000 306 7.8454 0.00000 307 7.9112 0.00000 308 7.9194 0.00000 309 7.9421 0.00000 310 7.9710 0.00000 311 8.0480 0.00000 312 8.0661 0.00000 313 8.0715 0.00000 314 8.1169 0.00000 315 8.1463 0.00000 316 8.2009 0.00000 317 8.2231 0.00000 318 8.2323 0.00000 319 8.2600 0.00000 320 8.2672 0.00000 321 8.3844 0.00000 322 8.3951 0.00000 323 8.4073 0.00000 324 8.4520 0.00000 325 8.4998 0.00000 326 8.5002 0.00000 327 8.5242 0.00000 328 8.5527 0.00000 329 8.5779 0.00000 330 8.5938 0.00000 331 8.6493 0.00000 332 8.6502 0.00000 333 8.6700 0.00000 334 8.7514 0.00000 335 8.7904 0.00000 336 8.8148 0.00000 337 8.8240 0.00000 338 8.8308 0.00000 339 8.8818 0.00000 340 8.9218 0.00000 341 8.9367 0.00000 342 9.0145 0.00000 343 9.0774 0.00000 344 9.0904 0.00000 345 9.1042 0.00000 346 9.1332 0.00000 347 9.1552 0.00000 348 9.1747 0.00000 349 9.1827 0.00000 350 9.2036 0.00000 351 9.2227 0.00000 352 9.3042 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9366 2.00000 2 -27.9366 2.00000 3 -27.6518 2.00000 4 -27.6518 2.00000 5 -27.5379 2.00000 6 -27.5378 2.00000 7 -27.5325 2.00000 8 -27.5324 2.00000 9 -23.4377 2.00000 10 -23.4311 2.00000 11 -23.3721 2.00000 12 -23.3653 2.00000 13 -23.1120 2.00000 14 -23.1045 2.00000 15 -23.0495 2.00000 16 -23.0468 2.00000 17 -19.9189 2.00000 18 -19.8842 2.00000 19 -19.8556 2.00000 20 -19.8094 2.00000 21 -19.7786 2.00000 22 -19.7760 2.00000 23 -19.7311 2.00000 24 -19.7256 2.00000 25 -19.6397 2.00000 26 -19.6395 2.00000 27 -19.6118 2.00000 28 -19.6005 2.00000 29 -19.5629 2.00000 30 -19.5628 2.00000 31 -19.5343 2.00000 32 -19.5132 2.00000 33 -19.5112 2.00000 34 -19.5033 2.00000 35 -19.4695 2.00000 36 -19.4653 2.00000 37 -19.2784 2.00000 38 -19.2513 2.00000 39 -19.2128 2.00000 40 -19.2127 2.00000 41 -19.1975 2.00000 42 -19.1907 2.00000 43 -19.1766 2.00000 44 -19.1738 2.00000 45 -19.1456 2.00000 46 -19.1394 2.00000 47 -19.0984 2.00000 48 -19.0762 2.00000 49 -19.0681 2.00000 50 -19.0438 2.00000 51 -18.9568 2.00000 52 -18.9253 2.00000 53 -18.9213 2.00000 54 -18.9152 2.00000 55 -18.8696 2.00000 56 -18.8596 2.00000 57 -18.8556 2.00000 58 -18.8554 2.00000 59 -18.8133 2.00000 60 -18.7915 2.00000 61 -18.7587 2.00000 62 -18.7323 2.00000 63 -13.3994 2.00000 64 -13.3982 2.00000 65 -12.8303 2.00000 66 -12.8255 2.00000 67 -12.7836 2.00000 68 -12.7806 2.00000 69 -12.6796 2.00000 70 -12.6750 2.00000 71 -11.4579 2.00000 72 -11.4577 2.00000 73 -11.4425 2.00000 74 -11.4387 2.00000 75 -11.4145 2.00000 76 -11.4143 2.00000 77 -11.1889 2.00000 78 -11.1864 2.00000 79 -11.1633 2.00000 80 -11.1591 2.00000 81 -11.1500 2.00000 82 -11.1481 2.00000 83 -11.1186 2.00000 84 -11.1069 2.00000 85 -11.0901 2.00000 86 -11.0847 2.00000 87 -11.0566 2.00000 88 -11.0520 2.00000 89 -11.0363 2.00000 90 -11.0304 2.00000 91 -11.0301 2.00000 92 -11.0293 2.00000 93 -11.0191 2.00000 94 -11.0154 2.00000 95 -9.4086 2.00000 96 -9.2129 2.00000 97 -9.2010 2.00000 98 -9.0862 2.00000 99 -9.0259 2.00000 100 -8.9063 2.00000 101 -8.8962 2.00000 102 -8.7195 2.00000 103 -7.9338 2.00000 104 -7.8714 2.00000 105 -7.8649 2.00000 106 -7.7176 2.00000 107 -7.6913 2.00000 108 -7.6364 2.00000 109 -7.6332 2.00000 110 -7.6084 2.00000 111 -7.5934 2.00000 112 -7.4996 2.00000 113 -7.4972 2.00000 114 -7.4505 2.00000 115 -7.4172 2.00000 116 -7.3866 2.00000 117 -7.3599 2.00000 118 -7.3235 2.00000 119 -7.3082 2.00000 120 -7.2758 2.00000 121 -7.2673 2.00000 122 -7.2117 2.00000 123 -7.1725 2.00000 124 -7.0962 2.00000 125 -7.0445 2.00000 126 -6.9193 2.00000 127 -6.8797 2.00000 128 -6.8630 2.00000 129 -6.7604 2.00000 130 -6.7550 2.00000 131 -6.6811 2.00000 132 -6.6215 2.00000 133 -6.6005 2.00000 134 -6.6003 2.00000 135 -6.5129 2.00000 136 -6.4834 2.00000 137 -6.3305 2.00000 138 -6.2891 2.00000 139 -6.2877 2.00000 140 -6.2805 2.00000 141 -6.2604 2.00000 142 -6.1566 2.00000 143 -6.1283 2.00000 144 -6.1103 2.00000 145 -5.9456 2.00000 146 -5.9042 2.00000 147 -5.7184 2.00000 148 -5.7147 2.00000 149 -5.3126 2.00000 150 -5.2357 2.00000 151 -5.2028 2.00000 152 -5.1848 2.00000 153 -4.9260 2.00000 154 -4.8981 2.00000 155 -4.7772 2.00000 156 -4.7770 2.00000 157 -4.7156 2.00000 158 -4.6316 2.00000 159 -4.5876 2.00000 160 -4.5338 2.00000 161 -4.5242 2.00000 162 -4.5186 2.00000 163 -4.4389 2.00000 164 -4.3808 2.00000 165 -4.2810 2.00000 166 -4.2677 2.00000 167 -4.2118 2.00000 168 -4.1925 2.00000 169 -3.8014 2.00000 170 -3.7910 2.00000 171 -3.7585 2.00000 172 -3.6118 2.00000 173 -3.6001 2.00000 174 -3.5451 2.00000 175 -3.4569 2.00000 176 -3.4078 2.00000 177 -3.3678 2.00000 178 -3.3663 2.00000 179 -3.3257 2.00000 180 -3.3229 2.00000 181 -3.3096 2.00000 182 -3.2517 2.00000 183 -3.2183 2.00000 184 -3.2005 2.00000 185 -3.1598 2.00000 186 -3.1567 2.00000 187 -3.1489 2.00000 188 -3.1118 2.00000 189 -3.0838 2.00000 190 -3.0697 2.00000 191 -3.0666 2.00000 192 -3.0253 2.00000 193 -3.0161 2.00000 194 -2.9509 2.00000 195 -2.9381 2.00000 196 -2.9338 2.00000 197 -2.8658 2.00000 198 -2.8128 2.00000 199 -2.7897 2.00000 200 -2.7542 2.00000 201 -2.7129 2.00000 202 -2.6980 2.00000 203 -2.6183 2.00000 204 -2.6133 2.00000 205 -2.6028 2.00000 206 -2.5543 2.00000 207 -2.5238 2.00000 208 -2.5185 2.00000 209 -2.4247 2.00000 210 -2.3407 2.00000 211 -2.2669 2.00000 212 -2.2386 2.00000 213 -2.2292 2.00000 214 -2.2039 2.00000 215 -2.1796 2.00000 216 -2.1580 2.00000 217 -2.1562 2.00000 218 -2.0577 2.00000 219 -2.0107 2.00000 220 -1.9747 2.00000 221 -1.9383 2.00000 222 -1.9107 2.00000 223 -1.8729 2.00000 224 -1.7774 2.00000 225 -1.7712 2.00000 226 -1.7563 2.00000 227 -1.7500 2.00000 228 -1.7348 2.00000 229 -1.5482 2.00000 230 -1.5470 2.00000 231 -1.5261 2.00000 232 -1.5026 2.00000 233 -1.4525 2.00000 234 -1.4435 2.00000 235 -1.3870 2.00000 236 -1.3730 2.00000 237 -1.3070 2.00000 238 -1.2989 2.00000 239 -1.2671 2.00000 240 -1.2237 2.00000 241 -1.1900 2.00000 242 -1.1868 2.00000 243 -1.1582 2.00000 244 -1.1369 2.00000 245 -1.1238 2.00000 246 -1.1172 2.00000 247 -1.0521 2.00000 248 -1.0505 2.00000 249 -1.0221 2.00000 250 -0.9941 2.00000 251 -0.9899 2.00000 252 -0.9652 2.00000 253 -0.9420 2.00000 254 -0.9286 2.00000 255 -0.9218 2.00000 256 -0.9033 2.00000 257 -0.8949 2.00000 258 -0.8941 2.00000 259 -0.8765 2.00000 260 -0.8596 2.00000 261 -0.8532 2.00000 262 -0.8341 2.00000 263 -0.8289 2.00000 264 -0.8044 2.00000 265 -0.7918 2.00000 266 -0.7761 2.00000 267 -0.7504 2.00000 268 -0.7284 2.00000 269 -0.7079 2.00000 270 -0.7030 2.00000 271 -0.6854 2.00000 272 -0.6458 2.00000 273 -0.6262 2.00000 274 -0.6233 2.00000 275 -0.6162 2.00000 276 -0.5795 2.00000 277 -0.5362 2.00000 278 -0.4763 2.00000 279 -0.3277 2.00000 280 -0.3242 2.00000 281 5.5258 0.00000 282 5.6954 0.00000 283 5.9540 0.00000 284 6.0150 0.00000 285 6.0708 0.00000 286 6.2187 0.00000 287 6.4236 0.00000 288 6.7132 0.00000 289 6.9871 0.00000 290 7.0223 0.00000 291 7.1959 0.00000 292 7.2145 0.00000 293 7.2317 0.00000 294 7.3283 0.00000 295 7.3440 0.00000 296 7.3743 0.00000 297 7.4034 0.00000 298 7.4143 0.00000 299 7.4588 0.00000 300 7.5899 0.00000 301 7.6008 0.00000 302 7.6755 0.00000 303 7.7723 0.00000 304 7.7886 0.00000 305 7.7982 0.00000 306 7.8483 0.00000 307 7.8713 0.00000 308 7.8966 0.00000 309 7.9347 0.00000 310 7.9936 0.00000 311 8.0217 0.00000 312 8.0943 0.00000 313 8.0980 0.00000 314 8.1421 0.00000 315 8.1600 0.00000 316 8.1605 0.00000 317 8.1802 0.00000 318 8.2474 0.00000 319 8.2706 0.00000 320 8.2755 0.00000 321 8.3290 0.00000 322 8.3658 0.00000 323 8.3998 0.00000 324 8.4147 0.00000 325 8.4356 0.00000 326 8.4630 0.00000 327 8.4814 0.00000 328 8.5675 0.00000 329 8.5696 0.00000 330 8.5838 0.00000 331 8.6405 0.00000 332 8.6412 0.00000 333 8.7058 0.00000 334 8.7491 0.00000 335 8.7962 0.00000 336 8.8026 0.00000 337 8.8244 0.00000 338 8.8785 0.00000 339 8.8892 0.00000 340 8.9026 0.00000 341 8.9260 0.00000 342 8.9360 0.00000 343 8.9591 0.00000 344 9.0843 0.00000 345 9.0882 0.00000 346 9.1559 0.00000 347 9.1846 0.00000 348 9.2632 0.00000 349 9.2719 0.00000 350 9.2881 0.00000 351 9.2896 0.00000 352 9.3085 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.727 0.163 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.163 -2.169 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.712 0.000 -0.000 -16.467 0.000 -0.000 -0.001 -0.001 0.000 -16.715 0.001 0.000 -16.470 0.001 -0.001 -0.002 -0.000 0.001 -16.715 -0.000 0.001 -16.469 0.000 0.000 -16.467 0.000 -0.000 -16.218 0.000 -0.000 -0.001 -0.001 0.000 -16.470 0.001 0.000 -16.221 0.001 -0.001 -0.002 -0.000 0.001 -16.469 -0.000 0.001 -16.220 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.019 -0.029 0.000 0.019 0.029 0.000 0.000 0.001 -0.001 0.001 -0.006 0.228 0.000 0.097 0.027 0.000 -0.084 -0.011 0.000 0.000 0.001 -0.001 -0.001 0.000 0.000 3.472 0.000 0.000 -1.438 0.000 0.000 0.037 0.011 0.000 0.000 0.000 -0.019 0.097 0.000 3.272 0.009 0.000 -1.279 0.004 0.000 0.000 0.036 -0.012 -0.006 -0.029 0.027 0.000 0.009 3.302 0.000 0.004 -1.299 0.000 0.000 -0.020 -0.009 -0.008 0.000 0.000 -1.438 0.000 0.000 1.416 0.000 0.000 -0.030 -0.009 0.000 0.000 0.000 0.019 -0.084 0.000 -1.279 0.004 0.000 1.295 -0.016 0.000 0.000 -0.030 0.013 0.006 0.029 -0.011 0.000 0.004 -1.299 0.000 -0.016 1.307 0.000 0.000 0.016 0.009 0.010 0.000 0.000 0.037 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.011 0.000 0.000 -0.009 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.001 0.000 0.036 -0.020 0.000 -0.030 0.016 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.012 -0.009 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.006 -0.008 0.000 0.006 0.010 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3003882 Edisp (eV): -12.77386 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.56765 1163.56765 1163.56765 Ewald -5505.31986 -8336.29537 -7279.67201 -0.00000 0.00000 364.09303 Hartree 5768.96480 3867.68090 4338.95559 0.00002 0.00006 244.55476 E(xc) -2509.71411 -2514.06761 -2510.71214 0.00014 0.00003 1.20632 Local -8561.97276 -4031.86334 -5352.41606 0.00168 -0.00007 -588.08845 n-local -688.04029 -696.79025 -688.03841 -0.01464 -0.00058 -2.05557 augment 157.46968 170.30225 155.89500 -0.00045 -0.00008 -0.41889 Kinetic 10187.40002 10392.33273 10186.68635 0.06440 0.00146 -20.06340 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.93983 -14.98777 -13.71558 -0.00000 0.00000 0.37117 ------------------------------------------------------------------------------------- Total -1.58470 -0.12080 0.55040 0.00000 0.00000 -0.40103 in kB -1.71090 -0.13042 0.59423 0.00000 0.00000 -0.43297 external pressure = -0.42 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.00 direct lattice vectors reciprocal lattice vectors 19.764717759 0.000000000 -0.064229489 0.050609962 -0.062665887 0.004540196 9.882358879 7.978822695 -0.032114744 0.000000000 0.125331774 0.000000000 -0.844440893 0.000000000 9.413057378 0.000345334 0.000000000 0.106266389 length of vectors 19.764822122 12.701325127 9.450858671 0.080678343 0.125331774 0.106266950 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.162E-04 0.465E+02 0.129E+03 0.105E-10 -.470E+02 0.672E+00 0.271E-19 0.543E+00 -.383E-02 0.128E-06 0.940E-03 0.130E+03 -.162E-04 -.465E+02 -.129E+03 -.105E-10 0.470E+02 -.672E+00 -.271E-19 -.543E+00 0.383E-02 -.128E-06 -.940E-03 -.133E+03 -.628E-05 0.590E+02 0.133E+03 -.148E-10 -.590E+02 0.491E+00 -.169E-20 -.133E-01 0.245E-02 0.390E-06 0.612E-03 0.133E+03 0.628E-05 -.590E+02 -.133E+03 0.149E-10 0.590E+02 -.491E+00 0.169E-20 0.133E-01 -.245E-02 -.390E-06 -.612E-03 -.385E+02 -.769E+02 -.652E+02 0.380E+02 0.763E+02 0.658E+02 0.425E+00 0.588E+00 -.466E+00 -.300E-02 0.184E-02 -.383E-02 0.385E+02 -.769E+02 0.652E+02 -.380E+02 0.763E+02 -.658E+02 -.425E+00 0.588E+00 0.466E+00 0.300E-02 0.184E-02 0.383E-02 0.385E+02 0.769E+02 0.652E+02 -.380E+02 -.763E+02 -.658E+02 -.425E+00 -.588E+00 0.466E+00 0.300E-02 -.184E-02 0.383E-02 -.385E+02 0.769E+02 -.652E+02 0.380E+02 -.763E+02 0.658E+02 0.425E+00 -.588E+00 -.466E+00 -.300E-02 -.184E-02 -.383E-02 -.677E-12 -.747E-13 -.221E-11 0.353E-13 -.254E-13 0.334E-13 0.101E-27 0.000E+00 0.000E+00 -.528E-14 0.213E-12 -.302E-13 0.458E-13 0.965E-13 0.153E-13 0.193E-12 0.908E-14 -.438E-12 0.347E-28 0.000E+00 0.000E+00 0.567E-12 0.967E-14 -.203E-12 -.100E-12 0.125E-13 -.142E-13 0.595E-13 0.136E-12 0.127E-12 0.114E-27 0.000E+00 0.000E+00 0.691E-12 0.834E-12 0.841E-15 -.598E-12 -.357E-12 0.191E-11 0.943E-13 -.154E-12 0.123E-12 0.110E-28 0.000E+00 0.114E-27 -.716E-13 -.579E-12 -.446E-12 -.132E+01 0.149E+01 0.195E+01 0.125E+01 -.144E+01 -.226E+01 0.813E-01 -.539E-01 0.269E+00 0.115E-03 0.740E-03 0.128E-02 0.132E+01 0.149E+01 -.195E+01 -.125E+01 -.144E+01 0.226E+01 -.813E-01 -.539E-01 -.269E+00 -.115E-03 0.740E-03 -.128E-02 0.132E+01 -.149E+01 -.195E+01 -.125E+01 0.144E+01 0.226E+01 -.813E-01 0.539E-01 -.269E+00 -.115E-03 -.740E-03 -.128E-02 -.132E+01 -.149E+01 0.195E+01 0.125E+01 0.144E+01 -.226E+01 0.813E-01 0.539E-01 0.269E+00 0.115E-03 -.740E-03 0.128E-02 -.554E+02 0.746E+00 -.285E+01 0.543E+02 -.248E+01 0.347E+01 0.113E+01 0.175E+01 -.618E+00 -.222E-02 0.778E-03 -.777E-03 0.554E+02 0.746E+00 0.285E+01 -.543E+02 -.248E+01 -.347E+01 -.113E+01 0.175E+01 0.618E+00 0.222E-02 0.778E-03 0.778E-03 0.554E+02 -.746E+00 0.285E+01 -.543E+02 0.248E+01 -.347E+01 -.113E+01 -.175E+01 0.618E+00 0.222E-02 -.778E-03 0.777E-03 -.554E+02 -.746E+00 -.285E+01 0.543E+02 0.248E+01 0.347E+01 0.113E+01 -.175E+01 -.618E+00 -.222E-02 -.778E-03 -.778E-03 0.514E+02 0.448E+01 0.996E+01 -.539E+02 -.308E+01 -.101E+02 0.248E+01 -.142E+01 0.149E+00 -.306E-04 0.872E-03 -.185E-02 -.514E+02 0.448E+01 -.996E+01 0.539E+02 -.308E+01 0.101E+02 -.248E+01 -.142E+01 -.149E+00 0.308E-04 0.872E-03 0.185E-02 -.514E+02 -.448E+01 -.996E+01 0.539E+02 0.308E+01 0.101E+02 -.248E+01 0.142E+01 -.149E+00 0.306E-04 -.872E-03 0.185E-02 0.514E+02 -.448E+01 0.996E+01 -.539E+02 0.308E+01 -.101E+02 0.248E+01 0.142E+01 0.149E+00 -.308E-04 -.872E-03 -.185E-02 0.122E+02 -.667E-05 -.512E+02 -.126E+02 -.915E-11 0.514E+02 0.348E+00 -.542E-19 -.256E+00 -.119E-03 0.120E-06 0.409E-02 -.122E+02 0.667E-05 0.512E+02 0.126E+02 0.913E-11 -.514E+02 -.348E+00 0.542E-19 0.256E+00 0.119E-03 -.120E-06 -.409E-02 0.335E+02 -.697E-05 0.700E+02 -.341E+02 -.109E-10 -.705E+02 0.606E+00 0.000E+00 0.556E+00 0.194E-02 0.304E-07 0.259E-02 -.335E+02 0.697E-05 -.700E+02 0.341E+02 0.109E-10 0.705E+02 -.606E+00 0.000E+00 -.556E+00 -.194E-02 -.304E-07 -.259E-02 0.158E+02 -.768E+02 0.297E+02 -.161E+02 0.770E+02 -.300E+02 0.306E+00 -.698E-01 0.290E+00 -.281E-02 -.305E-03 0.539E-03 -.158E+02 -.768E+02 -.297E+02 0.161E+02 0.770E+02 0.300E+02 -.306E+00 -.698E-01 -.290E+00 0.281E-02 -.305E-03 -.539E-03 -.158E+02 0.768E+02 -.297E+02 0.161E+02 -.770E+02 0.300E+02 -.306E+00 0.698E-01 -.290E+00 0.281E-02 0.305E-03 -.539E-03 0.158E+02 0.768E+02 0.297E+02 -.161E+02 -.770E+02 -.300E+02 0.306E+00 0.698E-01 0.290E+00 -.281E-02 0.305E-03 0.539E-03 0.234E+02 -.215E+03 0.974E+02 -.340E+02 0.251E+03 -.117E+03 0.108E+02 -.355E+02 0.194E+02 -.330E-03 0.257E-03 -.964E-03 -.234E+02 -.215E+03 -.974E+02 0.340E+02 0.251E+03 0.117E+03 -.108E+02 -.355E+02 -.194E+02 0.330E-03 0.257E-03 0.963E-03 -.234E+02 0.215E+03 -.974E+02 0.340E+02 -.251E+03 0.117E+03 -.108E+02 0.355E+02 -.194E+02 0.330E-03 -.257E-03 0.964E-03 0.234E+02 0.215E+03 0.974E+02 -.340E+02 -.251E+03 -.117E+03 0.108E+02 0.355E+02 0.194E+02 -.330E-03 -.257E-03 -.963E-03 0.900E+01 0.229E+03 0.110E+03 -.176E+02 -.266E+03 -.131E+03 0.857E+01 0.368E+02 0.213E+02 -.220E-02 0.117E-02 0.319E-02 -.900E+01 0.229E+03 -.110E+03 0.176E+02 -.266E+03 0.131E+03 -.857E+01 0.368E+02 -.213E+02 0.220E-02 0.117E-02 -.319E-02 -.900E+01 -.229E+03 -.110E+03 0.176E+02 0.266E+03 0.131E+03 -.857E+01 -.368E+02 -.213E+02 0.220E-02 -.117E-02 -.319E-02 0.900E+01 -.229E+03 0.110E+03 -.176E+02 0.266E+03 -.131E+03 0.857E+01 -.368E+02 0.213E+02 -.220E-02 -.117E-02 0.319E-02 0.351E+02 0.451E+01 -.233E+03 -.495E+02 -.498E+01 0.274E+03 0.145E+02 0.460E+00 -.413E+02 -.127E-02 0.165E-02 -.338E-02 -.351E+02 0.451E+01 0.233E+03 0.495E+02 -.498E+01 -.274E+03 -.145E+02 0.460E+00 0.413E+02 0.127E-02 0.165E-02 0.338E-02 -.351E+02 -.451E+01 0.233E+03 0.495E+02 0.498E+01 -.274E+03 -.145E+02 -.460E+00 0.413E+02 0.127E-02 -.165E-02 0.338E-02 0.351E+02 -.451E+01 -.233E+03 -.495E+02 0.498E+01 0.274E+03 0.145E+02 -.460E+00 -.413E+02 -.127E-02 -.165E-02 -.338E-02 -.120E+02 -.199E+03 0.108E+03 0.356E+01 0.233E+03 -.126E+03 0.855E+01 -.340E+02 0.180E+02 -.230E-02 0.626E-03 0.159E-02 0.120E+02 -.199E+03 -.108E+03 -.356E+01 0.233E+03 0.126E+03 -.855E+01 -.340E+02 -.180E+02 0.230E-02 0.625E-03 -.159E-02 0.120E+02 0.199E+03 -.108E+03 -.356E+01 -.233E+03 0.126E+03 -.855E+01 0.340E+02 -.180E+02 0.230E-02 -.626E-03 -.159E-02 -.120E+02 0.199E+03 0.108E+03 0.356E+01 -.233E+03 -.126E+03 0.855E+01 0.340E+02 0.180E+02 -.230E-02 -.625E-03 0.159E-02 0.139E+02 0.196E+03 0.106E+03 -.246E+02 -.228E+03 -.123E+03 0.108E+02 0.320E+02 0.171E+02 0.532E-03 0.301E-03 -.288E-04 -.139E+02 0.196E+03 -.106E+03 0.246E+02 -.228E+03 0.123E+03 -.108E+02 0.320E+02 -.171E+02 -.532E-03 0.301E-03 0.288E-04 -.139E+02 -.196E+03 -.106E+03 0.246E+02 0.228E+03 0.123E+03 -.108E+02 -.320E+02 -.171E+02 -.532E-03 -.301E-03 0.288E-04 0.139E+02 -.196E+03 0.106E+03 -.246E+02 0.228E+03 -.123E+03 0.108E+02 -.320E+02 0.171E+02 0.532E-03 -.301E-03 -.288E-04 0.263E+02 0.141E+01 -.222E+03 -.386E+02 -.642E+00 0.261E+03 0.124E+02 -.762E+00 -.394E+02 0.520E-03 0.122E-02 0.275E-02 -.263E+02 0.141E+01 0.222E+03 0.386E+02 -.642E+00 -.261E+03 -.124E+02 -.762E+00 0.394E+02 -.520E-03 0.122E-02 -.275E-02 -.263E+02 -.141E+01 0.222E+03 0.386E+02 0.642E+00 -.261E+03 -.124E+02 0.762E+00 0.394E+02 -.520E-03 -.122E-02 -.275E-02 0.263E+02 -.141E+01 -.222E+03 -.386E+02 0.642E+00 0.261E+03 0.124E+02 0.762E+00 -.394E+02 0.520E-03 -.122E-02 0.275E-02 -.247E+03 -.478E+02 -.114E+02 0.287E+03 0.543E+02 0.150E+02 -.404E+02 -.639E+01 -.354E+01 -.124E-02 0.668E-03 -.187E-02 0.247E+03 -.478E+02 0.114E+02 -.287E+03 0.543E+02 -.150E+02 0.404E+02 -.639E+01 0.354E+01 0.124E-02 0.667E-03 0.187E-02 0.247E+03 0.478E+02 0.114E+02 -.287E+03 -.543E+02 -.150E+02 0.404E+02 0.639E+01 0.354E+01 0.124E-02 -.668E-03 0.187E-02 -.247E+03 0.478E+02 -.114E+02 0.287E+03 -.543E+02 0.150E+02 -.404E+02 0.639E+01 -.354E+01 -.124E-02 -.667E-03 -.187E-02 -.275E+03 0.189E+02 -.236E+00 0.322E+03 -.204E+02 0.856E+00 -.473E+02 0.155E+01 -.688E+00 -.215E-03 0.756E-03 0.199E-02 0.275E+03 0.189E+02 0.236E+00 -.322E+03 -.204E+02 -.856E+00 0.473E+02 0.155E+01 0.688E+00 0.215E-03 0.756E-03 -.199E-02 0.275E+03 -.189E+02 0.236E+00 -.322E+03 0.204E+02 -.856E+00 0.473E+02 -.155E+01 0.688E+00 0.215E-03 -.756E-03 -.199E-02 -.275E+03 -.189E+02 -.236E+00 0.322E+03 0.204E+02 0.856E+00 -.473E+02 -.155E+01 -.688E+00 -.215E-03 -.756E-03 0.199E-02 -.681E+01 -.215E-05 -.117E+03 -.858E+01 -.357E-11 0.857E+02 0.154E+02 0.271E-19 0.316E+02 -.784E-02 -.313E-06 0.727E-02 0.681E+01 0.215E-05 0.117E+03 0.858E+01 0.354E-11 -.857E+02 -.154E+02 -.271E-19 -.316E+02 0.784E-02 0.313E-06 -.727E-02 -.510E+00 0.564E-05 -.102E+03 -.358E+01 0.919E-12 0.692E+02 0.411E+01 0.000E+00 0.332E+02 -.286E-04 -.178E-07 -.267E-02 0.510E+00 -.564E-05 0.102E+03 0.358E+01 -.930E-12 -.692E+02 -.411E+01 0.000E+00 -.332E+02 0.286E-04 0.178E-07 0.267E-02 0.220E+02 0.518E+02 -.799E+00 -.278E+02 -.192E+02 -.816E+01 0.583E+01 -.326E+02 0.899E+01 -.147E-03 0.269E-02 -.197E-03 -.220E+02 0.518E+02 0.799E+00 0.278E+02 -.192E+02 0.816E+01 -.583E+01 -.326E+02 -.899E+01 0.147E-03 0.269E-02 0.198E-03 -.220E+02 -.518E+02 0.799E+00 0.278E+02 0.192E+02 0.816E+01 -.583E+01 0.326E+02 -.899E+01 0.147E-03 -.269E-02 0.197E-03 0.220E+02 -.518E+02 -.799E+00 -.278E+02 0.192E+02 -.816E+01 0.583E+01 0.326E+02 0.899E+01 -.147E-03 -.269E-02 -.198E-03 0.191E+02 -.110E+03 0.135E+03 -.559E+02 0.104E+03 -.151E+03 0.368E+02 0.607E+01 0.159E+02 -.233E-02 0.103E-02 0.314E-02 -.191E+02 -.110E+03 -.135E+03 0.559E+02 0.104E+03 0.151E+03 -.368E+02 0.607E+01 -.159E+02 0.233E-02 0.103E-02 -.314E-02 -.191E+02 0.110E+03 -.135E+03 0.559E+02 -.104E+03 0.151E+03 -.368E+02 -.607E+01 -.159E+02 0.233E-02 -.103E-02 -.314E-02 0.191E+02 0.110E+03 0.135E+03 -.559E+02 -.104E+03 -.151E+03 0.368E+02 -.607E+01 0.159E+02 -.233E-02 -.103E-02 0.314E-02 0.243E+02 0.108E+03 0.966E+02 -.607E+02 -.954E+02 -.975E+02 0.364E+02 -.128E+02 0.854E+00 0.174E-02 0.258E-02 -.580E-02 -.243E+02 0.108E+03 -.966E+02 0.607E+02 -.954E+02 0.975E+02 -.364E+02 -.128E+02 -.854E+00 -.174E-02 0.257E-02 0.580E-02 -.243E+02 -.108E+03 -.966E+02 0.607E+02 0.954E+02 0.975E+02 -.364E+02 0.128E+02 -.854E+00 -.174E-02 -.258E-02 0.580E-02 0.243E+02 -.108E+03 0.966E+02 -.607E+02 0.954E+02 -.975E+02 0.364E+02 0.128E+02 0.854E+00 0.174E-02 -.257E-02 -.580E-02 -.211E+02 0.338E+02 -.265E+02 0.434E+02 -.124E+02 0.387E+02 -.222E+02 -.215E+02 -.122E+02 0.575E-03 -.129E-02 0.356E-02 0.211E+02 0.338E+02 0.265E+02 -.434E+02 -.124E+02 -.387E+02 0.222E+02 -.215E+02 0.122E+02 -.576E-03 -.129E-02 -.356E-02 0.211E+02 -.338E+02 0.265E+02 -.434E+02 0.124E+02 -.387E+02 0.222E+02 0.215E+02 0.122E+02 -.575E-03 0.129E-02 -.356E-02 -.211E+02 -.338E+02 -.265E+02 0.434E+02 0.124E+02 0.387E+02 -.222E+02 0.215E+02 -.122E+02 0.576E-03 0.129E-02 0.356E-02 0.304E+02 0.144E-04 -.517E+02 -.582E+02 0.114E-10 0.288E+02 0.278E+02 0.000E+00 0.229E+02 -.236E-02 -.400E-07 -.371E-02 -.304E+02 -.144E-04 0.517E+02 0.582E+02 -.114E-10 -.288E+02 -.278E+02 0.000E+00 -.229E+02 0.236E-02 0.400E-07 0.371E-02 -.732E+02 0.502E-05 -.322E+02 0.810E+02 -.579E-12 0.333E+02 -.786E+01 0.000E+00 -.103E+01 0.118E-03 -.719E-07 0.764E-03 0.732E+02 -.502E-05 0.322E+02 -.810E+02 0.582E-12 -.333E+02 0.786E+01 0.000E+00 0.103E+01 -.118E-03 0.719E-07 -.764E-03 0.292E+02 -.582E-06 -.926E+02 -.328E+02 -.405E-12 0.100E+03 0.372E+01 0.339E-20 -.754E+01 -.173E-03 -.204E-07 0.271E-03 -.292E+02 0.582E-06 0.926E+02 0.328E+02 0.415E-12 -.100E+03 -.372E+01 -.339E-20 0.754E+01 0.173E-03 0.204E-07 -.271E-03 -.534E+02 -.155E-05 -.375E+02 0.601E+02 0.136E-11 0.404E+02 -.673E+01 0.000E+00 -.289E+01 -.391E-03 -.106E-07 -.517E-03 0.534E+02 0.155E-05 0.375E+02 -.601E+02 -.137E-11 -.404E+02 0.673E+01 0.000E+00 0.289E+01 0.391E-03 0.106E-07 0.517E-03 0.481E+02 0.166E-05 -.882E+02 -.533E+02 0.385E-12 0.950E+02 0.517E+01 0.847E-21 -.670E+01 0.162E-03 -.823E-08 -.482E-03 -.481E+02 -.166E-05 0.882E+02 0.533E+02 -.382E-12 -.950E+02 -.517E+01 -.847E-21 0.670E+01 -.162E-03 0.823E-08 0.482E-03 -.355E+02 0.284E+02 -.483E+02 0.399E+02 -.305E+02 0.535E+02 -.437E+01 0.203E+01 -.516E+01 -.796E-04 0.243E-03 -.617E-03 0.355E+02 0.284E+02 0.483E+02 -.399E+02 -.305E+02 -.535E+02 0.437E+01 0.203E+01 0.516E+01 0.796E-04 0.243E-03 0.618E-03 0.355E+02 -.284E+02 0.483E+02 -.399E+02 0.305E+02 -.535E+02 0.437E+01 -.203E+01 0.516E+01 0.796E-04 -.243E-03 0.617E-03 -.355E+02 -.284E+02 -.483E+02 0.399E+02 0.305E+02 0.535E+02 -.437E+01 -.203E+01 -.516E+01 -.796E-04 -.243E-03 -.618E-03 0.387E+02 0.649E+02 0.220E+02 -.427E+02 -.709E+02 -.241E+02 0.401E+01 0.604E+01 0.213E+01 -.966E-04 0.185E-03 -.314E-03 -.387E+02 0.649E+02 -.220E+02 0.427E+02 -.709E+02 0.241E+02 -.401E+01 0.604E+01 -.213E+01 0.965E-04 0.185E-03 0.314E-03 -.387E+02 -.649E+02 -.220E+02 0.427E+02 0.709E+02 0.241E+02 -.401E+01 -.604E+01 -.213E+01 0.966E-04 -.185E-03 0.314E-03 0.387E+02 -.649E+02 0.220E+02 -.427E+02 0.709E+02 -.241E+02 0.401E+01 -.604E+01 0.213E+01 -.965E-04 -.185E-03 -.314E-03 -.618E+02 -.170E+02 0.478E+02 0.686E+02 0.163E+02 -.518E+02 -.681E+01 0.688E+00 0.403E+01 -.413E-03 0.237E-03 0.266E-03 0.618E+02 -.170E+02 -.478E+02 -.686E+02 0.163E+02 0.518E+02 0.681E+01 0.688E+00 -.403E+01 0.413E-03 0.237E-03 -.266E-03 0.618E+02 0.170E+02 -.478E+02 -.686E+02 -.163E+02 0.518E+02 0.681E+01 -.688E+00 -.403E+01 0.413E-03 -.237E-03 -.266E-03 -.618E+02 0.170E+02 0.478E+02 0.686E+02 -.163E+02 -.518E+02 -.681E+01 -.688E+00 0.403E+01 -.413E-03 -.237E-03 0.266E-03 -.244E+02 -.469E+02 -.246E+02 0.262E+02 0.505E+02 0.313E+02 -.181E+01 -.367E+01 -.673E+01 -.412E-03 0.100E-03 0.472E-03 0.244E+02 -.469E+02 0.246E+02 -.262E+02 0.505E+02 -.313E+02 0.181E+01 -.367E+01 0.673E+01 0.412E-03 0.100E-03 -.472E-03 0.244E+02 0.469E+02 0.246E+02 -.262E+02 -.505E+02 -.313E+02 0.181E+01 0.367E+01 0.673E+01 0.412E-03 -.100E-03 -.472E-03 -.244E+02 0.469E+02 -.246E+02 0.262E+02 -.505E+02 0.313E+02 -.181E+01 0.367E+01 -.673E+01 -.412E-03 -.100E-03 0.472E-03 -.493E+02 0.256E+02 0.649E+02 0.545E+02 -.257E+02 -.714E+02 -.525E+01 0.384E-01 0.651E+01 -.136E-03 0.301E-03 -.374E-03 0.493E+02 0.256E+02 -.649E+02 -.545E+02 -.257E+02 0.714E+02 0.525E+01 0.384E-01 -.651E+01 0.136E-03 0.301E-03 0.374E-03 0.493E+02 -.256E+02 -.649E+02 -.545E+02 0.257E+02 0.714E+02 0.525E+01 -.384E-01 -.651E+01 0.136E-03 -.301E-03 0.374E-03 -.493E+02 -.256E+02 0.649E+02 0.545E+02 0.257E+02 -.714E+02 -.525E+01 -.384E-01 0.651E+01 -.136E-03 -.301E-03 -.374E-03 -.327E+02 0.544E+02 -.236E+02 0.358E+02 -.589E+02 0.296E+02 -.301E+01 0.444E+01 -.600E+01 0.575E-05 0.369E-04 -.672E-03 0.327E+02 0.544E+02 0.236E+02 -.358E+02 -.589E+02 -.296E+02 0.301E+01 0.444E+01 0.600E+01 -.576E-05 0.368E-04 0.672E-03 0.327E+02 -.544E+02 0.236E+02 -.358E+02 0.589E+02 -.296E+02 0.301E+01 -.444E+01 0.600E+01 -.575E-05 -.369E-04 0.672E-03 -.327E+02 -.544E+02 -.236E+02 0.358E+02 0.589E+02 0.296E+02 -.301E+01 -.444E+01 -.600E+01 0.576E-05 -.368E-04 -.672E-03 -.429E+00 0.808E+02 -.382E+01 0.876E+00 -.885E+02 0.329E+01 -.479E+00 0.770E+01 0.491E+00 0.102E-03 0.136E-03 0.458E-03 0.429E+00 0.808E+02 0.382E+01 -.876E+00 -.885E+02 -.329E+01 0.479E+00 0.770E+01 -.491E+00 -.102E-03 0.136E-03 -.458E-03 0.429E+00 -.808E+02 0.382E+01 -.876E+00 0.885E+02 -.329E+01 0.479E+00 -.770E+01 -.491E+00 -.102E-03 -.136E-03 -.458E-03 -.429E+00 -.808E+02 -.382E+01 0.876E+00 0.885E+02 0.329E+01 -.479E+00 -.770E+01 0.491E+00 0.102E-03 -.136E-03 0.458E-03 0.445E+02 -.131E+02 0.218E+02 -.512E+02 0.150E+02 -.256E+02 0.669E+01 -.198E+01 0.378E+01 -.191E-03 0.129E-03 0.543E-03 -.445E+02 -.131E+02 -.218E+02 0.512E+02 0.150E+02 0.256E+02 -.669E+01 -.198E+01 -.378E+01 0.191E-03 0.129E-03 -.543E-03 -.445E+02 0.131E+02 -.218E+02 0.512E+02 -.150E+02 0.256E+02 -.669E+01 0.198E+01 -.378E+01 0.191E-03 -.129E-03 -.543E-03 0.445E+02 0.131E+02 0.218E+02 -.512E+02 -.150E+02 -.256E+02 0.669E+01 0.198E+01 0.378E+01 -.191E-03 -.129E-03 0.543E-03 -.598E+02 0.528E-05 0.148E+02 0.668E+02 0.179E-11 -.172E+02 -.705E+01 0.000E+00 0.237E+01 -.563E-03 -.312E-09 -.435E-03 0.598E+02 -.528E-05 -.148E+02 -.668E+02 -.180E-11 0.172E+02 0.705E+01 0.000E+00 -.237E+01 0.563E-03 0.312E-09 0.435E-03 0.132E+02 0.115E-05 -.795E+02 -.137E+02 0.214E-11 0.876E+02 0.477E+00 0.000E+00 -.810E+01 -.428E-03 -.985E-08 -.299E-03 -.132E+02 -.115E-05 0.795E+02 0.137E+02 -.213E-11 -.876E+02 -.477E+00 0.000E+00 0.810E+01 0.428E-03 0.985E-08 0.299E-03 ----------------------------------------------------------------------------------------------- -.881E-10 -.119E-09 0.211E-09 -.147E-12 -.227E-12 -.313E-12 0.310E-13 0.142E-13 0.355E-14 0.127E-10 0.271E-10 -.816E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40471 0.00000 3.91798 0.013753 0.000000 0.022798 5.51556 0.00000 5.43085 -0.013753 0.000000 -0.022798 2.97911 0.00000 8.70286 0.010245 0.000000 -0.011616 15.94117 0.00000 0.64597 -0.010245 0.000000 0.011616 22.89149 4.96923 7.84389 0.012180 -0.027649 0.014149 15.79350 4.96923 1.44070 -0.012180 -0.027649 -0.014149 5.91115 3.00959 1.47282 -0.012180 0.027649 -0.014149 13.00913 3.00959 7.87601 0.012180 0.027649 0.014149 9.46014 0.00000 4.67441 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.51896 3.98941 4.69047 0.000000 0.000000 0.000000 14.40132 3.98941 4.65836 0.000000 0.000000 0.000000 19.58093 4.00570 2.25890 0.006356 -0.023305 -0.035315 19.10407 4.00570 7.02569 -0.006356 -0.023305 0.035315 9.22171 3.97313 7.05781 -0.006356 0.023305 0.035315 9.69857 3.97313 2.29102 0.006356 0.023305 -0.035315 21.23118 5.27189 4.77432 0.044325 -0.004568 0.022284 17.45381 5.27189 4.51028 -0.044325 -0.004568 -0.022284 7.57145 2.70693 4.54240 -0.044325 0.004568 -0.022284 11.34882 2.70693 4.80643 0.044325 0.004568 0.022284 16.98817 2.73215 9.24678 0.027908 -0.016641 0.023433 21.69683 2.73215 0.03782 -0.027908 -0.016641 -0.023433 11.81447 5.24667 0.06994 -0.027908 0.016641 -0.023433 7.10581 5.24667 9.27889 0.027908 0.016641 0.023433 3.93400 0.00000 2.50852 -0.027687 0.000000 0.003697 14.98627 0.00000 6.84031 0.027687 0.000000 -0.003697 2.22944 0.00000 5.60837 0.000770 0.000000 0.030021 16.69083 0.00000 3.74045 -0.000770 0.000000 -0.030021 23.30282 6.18411 1.23859 -0.016978 -0.003223 -0.000685 15.38218 6.18411 8.04601 0.016978 -0.003223 0.000685 5.49982 1.79471 8.07812 0.016978 0.003223 0.000685 13.42046 1.79471 1.27071 -0.016978 0.003223 -0.000685 20.37054 3.85924 8.60754 0.067817 -0.000224 -0.002705 18.31445 3.85924 0.67706 -0.067817 -0.000224 0.002705 8.43210 4.11959 0.70917 -0.067817 0.000224 0.002705 10.48818 4.11959 8.63966 0.067817 0.000224 -0.002705 20.82251 4.13737 3.91637 -0.015002 0.036153 -0.045242 17.86248 4.13737 5.36823 0.015002 0.036153 0.045242 7.98013 3.84145 5.40034 0.015002 -0.036153 0.045242 10.94015 3.84145 3.94849 -0.015002 -0.036153 -0.045242 20.64650 5.12125 6.12022 0.038224 0.007568 0.029314 18.03850 5.12125 3.16437 -0.038224 0.007568 -0.029314 8.15614 2.85757 3.19649 -0.038224 -0.007568 -0.029314 10.76414 2.85757 6.15234 0.038224 -0.007568 0.029314 20.78953 6.56799 4.15457 0.002637 -0.043702 -0.009654 17.89546 6.56799 5.13002 -0.002637 -0.043702 0.009654 8.01310 1.41083 5.16214 -0.002637 0.043702 0.009654 10.90717 1.41083 4.18669 0.002637 0.043702 -0.009654 20.33044 1.44236 8.86109 0.010098 -0.011239 0.007878 18.35456 1.44236 0.42351 -0.010098 -0.011239 -0.007878 8.47220 6.53647 0.45562 -0.010098 0.011239 -0.007878 10.44808 6.53647 8.89320 0.010098 0.011239 0.007878 21.17026 2.91585 1.42126 -0.011108 -0.005115 0.007243 17.51474 2.91585 7.86333 0.011108 -0.005115 -0.007243 7.63238 5.06297 7.89545 0.011108 0.005115 -0.007243 11.28790 5.06297 1.45338 -0.011108 0.005115 0.007243 22.71852 5.34268 4.87447 -0.021565 0.013261 0.056577 15.96647 5.34268 4.41012 0.021565 0.013261 -0.056577 6.08412 2.63614 4.44224 0.021565 -0.013261 -0.056577 12.83616 2.63614 4.90659 -0.021565 -0.013261 0.056577 3.40218 2.68045 0.11010 -0.056723 0.019842 -0.033504 15.51809 2.68045 9.23872 0.056723 0.019842 0.033504 25.40045 5.29837 9.20661 0.056723 -0.019842 0.033504 13.28454 5.29837 0.07799 -0.056723 -0.019842 -0.033504 0.75456 0.00000 1.94928 0.011285 0.000000 -0.040509 18.16571 0.00000 7.39955 -0.011285 0.000000 0.040509 9.99045 0.00000 6.61991 0.024457 0.000000 0.030013 8.92983 0.00000 2.72892 -0.024457 0.000000 -0.030013 3.56924 2.73239 6.04103 0.001859 -0.010575 -0.000481 15.35104 2.73239 3.30780 -0.001859 -0.010575 0.000481 25.23339 5.24643 3.27569 -0.001859 0.010575 0.000481 13.45160 5.24643 6.00891 0.001859 0.010575 -0.000481 20.29582 5.80329 1.50714 0.017099 0.011749 0.040549 18.38917 5.80329 7.77746 -0.017099 0.011749 -0.040549 8.50681 2.17553 7.80957 -0.017099 -0.011749 -0.040549 10.41346 2.17553 1.53926 0.017099 -0.011749 0.040549 19.79364 2.23341 6.20207 0.006108 -0.040173 -0.014862 18.89136 2.23341 3.08253 -0.006108 -0.040173 0.014862 9.00900 5.74541 3.11464 -0.006108 0.040173 0.014862 9.91128 5.74541 6.23418 0.006108 0.040173 -0.014862 3.63005 3.00031 3.14085 0.002236 -0.010847 0.024369 15.29023 3.00031 6.20797 -0.002236 -0.010847 -0.024369 25.17259 4.97852 6.17586 -0.002236 0.010847 -0.024369 13.51241 4.97852 3.10874 0.002236 0.010847 0.024369 12.21487 0.00000 7.94116 0.001796 0.000000 0.010066 6.70541 0.00000 1.40767 -0.001796 0.000000 -0.010066 1.72997 0.00000 2.09519 -0.154904 0.000000 0.085584 17.19031 0.00000 7.25364 0.154904 0.000000 -0.085584 0.33577 0.00000 2.82830 0.091895 0.000000 -0.066513 18.58451 0.00000 6.52053 -0.091895 0.000000 0.066513 10.90298 0.00000 7.02665 0.043051 0.000000 0.017763 8.01730 0.00000 2.32218 -0.043051 0.000000 -0.017763 9.40026 0.00000 7.39027 -0.065138 0.000000 0.024438 9.52002 0.00000 1.95855 0.065138 0.000000 -0.024438 4.18712 2.41968 6.77013 0.010623 0.005876 0.017598 14.73316 2.41968 2.57870 -0.010623 0.005876 -0.017598 24.61551 5.55914 2.54658 -0.010623 -0.005876 -0.017598 14.06948 5.55914 6.73801 0.010623 -0.005876 0.017598 3.05548 1.92509 5.77079 0.052791 0.038121 0.033031 15.86480 1.92509 3.57804 -0.052791 0.038121 -0.033031 25.74716 6.05373 3.54592 -0.052791 -0.038121 -0.033031 12.93784 6.05373 5.73868 0.052791 -0.038121 0.033031 21.15368 5.72126 1.02590 -0.043623 0.001516 0.051033 17.53131 5.72126 8.25870 0.043623 0.001516 -0.051033 7.64895 2.25757 8.29082 0.043623 -0.001516 -0.051033 11.27132 2.25757 1.05801 -0.043623 -0.001516 0.051033 20.54408 6.26055 2.34745 0.016907 -0.016199 0.005406 18.14091 6.26055 6.93715 -0.016907 -0.016199 -0.005406 8.25856 1.71827 6.96926 -0.016907 0.016199 -0.005406 10.66172 1.71827 2.37957 0.016907 0.016199 0.005406 20.42467 2.22267 5.45803 -0.038713 0.029690 -0.003496 18.26032 2.22267 3.82657 0.038713 0.029690 0.003496 8.37796 5.75615 3.85869 0.038713 -0.029690 0.003496 10.54232 5.75615 5.49014 -0.038713 -0.029690 -0.003496 20.18457 1.68913 6.92366 -0.010724 0.022841 -0.011426 18.50043 1.68913 2.36094 0.010724 0.022841 0.011426 8.61807 6.28969 2.39305 0.010724 -0.022841 0.011426 10.30221 6.28969 6.95578 -0.010724 -0.022841 -0.011426 3.68318 2.01439 3.07226 -0.004030 0.013486 -0.021329 15.23710 2.01439 6.27656 0.004030 0.013486 0.021329 25.11946 5.96444 6.24445 0.004030 -0.013486 0.021329 13.56553 5.96444 3.04015 -0.004030 -0.013486 -0.021329 22.55894 3.23335 2.60408 -0.010042 -0.046025 0.010298 16.12605 3.23335 6.68052 0.010042 -0.046025 -0.010298 6.24369 4.74547 6.71263 0.010042 0.046025 -0.010298 12.67658 4.74547 2.63620 -0.010042 0.046025 0.010298 13.16546 0.00000 7.65229 0.020944 0.000000 0.014556 5.75482 0.00000 1.69653 -0.020944 0.000000 -0.014556 12.18220 0.00000 8.92242 0.049489 0.000000 -0.012400 6.73807 0.00000 0.42641 -0.049489 0.000000 0.012400 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1411744686 eV energy without entropy= -689.1411744686 energy(sigma->0) = -689.14117447 d Force = 0.1631540E-03[ 0.129E-04, 0.313E-03] d Energy = 0.1832097E-03-0.201E-04 d Force =-0.1666029E+01[-0.166E+01,-0.167E+01] d Ewald =-0.1311220E+01-0.355E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1280550E-02 (-0.4350652E-02) number of electron 559.9999907 magnetization augmentation part 35.1044337 magnetization free energy = -0.676368595356E+03 energy without entropy= -0.676368595356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.7344991E-04 (-0.1092180E-03) number of electron 559.9999907 magnetization augmentation part 35.1062843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0659 1.0659 free energy = -0.676368668806E+03 energy without entropy= -0.676368668806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1361209E-04 (-0.4573839E-05) number of electron 559.9999907 magnetization augmentation part 35.1070812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4295 1.1240 1.7350 free energy = -0.676368655194E+03 energy without entropy= -0.676368655194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2602625E-05 (-0.1452550E-05) number of electron 559.9999907 magnetization augmentation part 35.1070812 magnetization free energy = -0.676368652591E+03 energy without entropy= -0.676368652591E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2100 2 -35.2100 3 -34.9085 4 -34.9085 5 -34.8001 6 -34.8001 7 -34.8001 8 -34.8001 9 -38.8308 10 -38.9931 11 -38.8186 12 -38.8185 13 -38.8148 14 -38.8148 15 -38.8148 16 -38.8148 17 -94.9851 18 -94.9851 19 -94.9851 20 -94.9851 21 -94.6857 22 -94.6857 23 -94.6857 24 -94.6857 25 -93.7258 26 -93.7258 27 -93.2097 28 -93.2097 29 -93.0423 30 -93.0423 31 -93.0423 32 -93.0423 33 -74.2717 34 -74.2717 35 -74.2717 36 -74.2717 37 -74.5035 38 -74.5035 39 -74.5035 40 -74.5035 41 -74.4676 42 -74.4676 43 -74.4676 44 -74.4676 45 -74.6577 46 -74.6577 47 -74.6577 48 -74.6577 49 -74.4270 50 -74.4270 51 -74.4270 52 -74.4270 53 -74.3412 54 -74.3412 55 -74.3412 56 -74.3412 57 -74.5693 58 -74.5693 59 -74.5693 60 -74.5693 61 -74.0209 62 -74.0209 63 -74.0209 64 -74.0209 65 -74.9891 66 -74.9891 67 -74.6671 68 -74.6671 69 -74.9072 70 -74.9072 71 -74.9072 72 -74.9072 73 -74.7485 74 -74.7485 75 -74.7485 76 -74.7485 77 -75.1548 78 -75.1548 79 -75.1548 80 -75.1548 81 -74.9549 82 -74.9549 83 -74.9549 84 -74.9549 85 -74.9188 86 -74.9188 87 -38.4896 88 -38.4896 89 -38.8679 90 -38.8679 91 -37.8182 92 -37.8182 93 -38.7840 94 -38.7840 95 -38.0633 96 -38.0633 97 -38.0633 98 -38.0633 99 -38.3570 100 -38.3570 101 -38.3570 102 -38.3570 103 -38.1843 104 -38.1843 105 -38.1843 106 -38.1843 107 -38.3497 108 -38.3497 109 -38.3497 110 -38.3497 111 -38.8701 112 -38.8700 113 -38.8701 114 -38.8700 115 -38.6338 116 -38.6339 117 -38.6338 118 -38.6339 119 -38.4513 120 -38.4513 121 -38.4513 122 -38.4513 123 -38.2583 124 -38.2583 125 -38.2583 126 -38.2583 127 -38.4003 128 -38.4003 129 -38.5611 130 -38.5611 E-fermi : -0.0033 XC(G=0): -8.6859 alpha+bet : -7.9395 Fermi energy: -0.0032722218 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9363 2.00000 2 -27.9363 2.00000 3 -27.6503 2.00000 4 -27.6502 2.00000 5 -27.5371 2.00000 6 -27.5370 2.00000 7 -27.5317 2.00000 8 -27.5316 2.00000 9 -23.4411 2.00000 10 -23.4314 2.00000 11 -23.3722 2.00000 12 -23.3688 2.00000 13 -23.1128 2.00000 14 -23.1072 2.00000 15 -23.0524 2.00000 16 -23.0477 2.00000 17 -19.9119 2.00000 18 -19.8732 2.00000 19 -19.8679 2.00000 20 -19.8262 2.00000 21 -19.7893 2.00000 22 -19.7656 2.00000 23 -19.7330 2.00000 24 -19.7298 2.00000 25 -19.6422 2.00000 26 -19.6404 2.00000 27 -19.6278 2.00000 28 -19.6041 2.00000 29 -19.5525 2.00000 30 -19.5442 2.00000 31 -19.5415 2.00000 32 -19.5340 2.00000 33 -19.5162 2.00000 34 -19.5116 2.00000 35 -19.4744 2.00000 36 -19.4662 2.00000 37 -19.2910 2.00000 38 -19.2499 2.00000 39 -19.2091 2.00000 40 -19.2049 2.00000 41 -19.2006 2.00000 42 -19.1914 2.00000 43 -19.1756 2.00000 44 -19.1700 2.00000 45 -19.1498 2.00000 46 -19.1470 2.00000 47 -19.0968 2.00000 48 -19.0873 2.00000 49 -19.0772 2.00000 50 -19.0307 2.00000 51 -18.9587 2.00000 52 -18.9219 2.00000 53 -18.9212 2.00000 54 -18.9105 2.00000 55 -18.8701 2.00000 56 -18.8594 2.00000 57 -18.8574 2.00000 58 -18.8554 2.00000 59 -18.8142 2.00000 60 -18.7939 2.00000 61 -18.7596 2.00000 62 -18.7333 2.00000 63 -13.3952 2.00000 64 -13.3936 2.00000 65 -12.8295 2.00000 66 -12.8231 2.00000 67 -12.7903 2.00000 68 -12.7865 2.00000 69 -12.6785 2.00000 70 -12.6760 2.00000 71 -11.4564 2.00000 72 -11.4563 2.00000 73 -11.4416 2.00000 74 -11.4391 2.00000 75 -11.4100 2.00000 76 -11.4100 2.00000 77 -11.1880 2.00000 78 -11.1853 2.00000 79 -11.1620 2.00000 80 -11.1565 2.00000 81 -11.1483 2.00000 82 -11.1472 2.00000 83 -11.1157 2.00000 84 -11.1062 2.00000 85 -11.0899 2.00000 86 -11.0831 2.00000 87 -11.0551 2.00000 88 -11.0525 2.00000 89 -11.0363 2.00000 90 -11.0299 2.00000 91 -11.0287 2.00000 92 -11.0272 2.00000 93 -11.0178 2.00000 94 -11.0156 2.00000 95 -9.4508 2.00000 96 -9.2734 2.00000 97 -9.2484 2.00000 98 -9.0704 2.00000 99 -9.0638 2.00000 100 -8.8203 2.00000 101 -8.8165 2.00000 102 -8.6622 2.00000 103 -7.9866 2.00000 104 -7.8138 2.00000 105 -7.8093 2.00000 106 -7.7107 2.00000 107 -7.6747 2.00000 108 -7.6699 2.00000 109 -7.6353 2.00000 110 -7.5992 2.00000 111 -7.5920 2.00000 112 -7.4940 2.00000 113 -7.4912 2.00000 114 -7.4470 2.00000 115 -7.4300 2.00000 116 -7.4297 2.00000 117 -7.3811 2.00000 118 -7.3476 2.00000 119 -7.3028 2.00000 120 -7.2841 2.00000 121 -7.2732 2.00000 122 -7.2153 2.00000 123 -7.1755 2.00000 124 -7.0551 2.00000 125 -7.0065 2.00000 126 -6.9710 2.00000 127 -6.9617 2.00000 128 -6.8607 2.00000 129 -6.7671 2.00000 130 -6.7433 2.00000 131 -6.6411 2.00000 132 -6.6399 2.00000 133 -6.6179 2.00000 134 -6.5763 2.00000 135 -6.5543 2.00000 136 -6.4933 2.00000 137 -6.3683 2.00000 138 -6.3472 2.00000 139 -6.3458 2.00000 140 -6.2149 2.00000 141 -6.2143 2.00000 142 -6.1827 2.00000 143 -6.0715 2.00000 144 -6.0647 2.00000 145 -5.9288 2.00000 146 -5.9283 2.00000 147 -5.7361 2.00000 148 -5.6967 2.00000 149 -5.3394 2.00000 150 -5.2786 2.00000 151 -5.1905 2.00000 152 -5.1831 2.00000 153 -4.9168 2.00000 154 -4.8402 2.00000 155 -4.8201 2.00000 156 -4.8099 2.00000 157 -4.7195 2.00000 158 -4.6422 2.00000 159 -4.5674 2.00000 160 -4.5558 2.00000 161 -4.5443 2.00000 162 -4.4517 2.00000 163 -4.4236 2.00000 164 -4.3693 2.00000 165 -4.3164 2.00000 166 -4.2808 2.00000 167 -4.1209 2.00000 168 -4.1044 2.00000 169 -3.8014 2.00000 170 -3.7468 2.00000 171 -3.7292 2.00000 172 -3.6790 2.00000 173 -3.6325 2.00000 174 -3.5895 2.00000 175 -3.5159 2.00000 176 -3.4920 2.00000 177 -3.4510 2.00000 178 -3.4416 2.00000 179 -3.3992 2.00000 180 -3.3432 2.00000 181 -3.2593 2.00000 182 -3.2432 2.00000 183 -3.2391 2.00000 184 -3.2322 2.00000 185 -3.1919 2.00000 186 -3.1671 2.00000 187 -3.1634 2.00000 188 -3.1168 2.00000 189 -3.1129 2.00000 190 -3.0853 2.00000 191 -3.0483 2.00000 192 -2.9784 2.00000 193 -2.9545 2.00000 194 -2.9504 2.00000 195 -2.8942 2.00000 196 -2.8430 2.00000 197 -2.8238 2.00000 198 -2.8178 2.00000 199 -2.8067 2.00000 200 -2.7395 2.00000 201 -2.7353 2.00000 202 -2.6685 2.00000 203 -2.5741 2.00000 204 -2.5649 2.00000 205 -2.5447 2.00000 206 -2.5229 2.00000 207 -2.5104 2.00000 208 -2.4831 2.00000 209 -2.3974 2.00000 210 -2.3775 2.00000 211 -2.3123 2.00000 212 -2.2634 2.00000 213 -2.2425 2.00000 214 -2.2205 2.00000 215 -2.1816 2.00000 216 -2.1548 2.00000 217 -2.1226 2.00000 218 -2.1163 2.00000 219 -2.0227 2.00000 220 -2.0016 2.00000 221 -1.9811 2.00000 222 -1.9599 2.00000 223 -1.8910 2.00000 224 -1.7733 2.00000 225 -1.7562 2.00000 226 -1.7523 2.00000 227 -1.7187 2.00000 228 -1.6963 2.00000 229 -1.5855 2.00000 230 -1.5769 2.00000 231 -1.5205 2.00000 232 -1.5128 2.00000 233 -1.4806 2.00000 234 -1.4716 2.00000 235 -1.3666 2.00000 236 -1.3553 2.00000 237 -1.3037 2.00000 238 -1.2778 2.00000 239 -1.2623 2.00000 240 -1.1941 2.00000 241 -1.1827 2.00000 242 -1.1665 2.00000 243 -1.1584 2.00000 244 -1.1462 2.00000 245 -1.1245 2.00000 246 -1.0826 2.00000 247 -1.0784 2.00000 248 -1.0482 2.00000 249 -1.0294 2.00000 250 -1.0229 2.00000 251 -1.0226 2.00000 252 -0.9585 2.00000 253 -0.9492 2.00000 254 -0.9410 2.00000 255 -0.9317 2.00000 256 -0.8990 2.00000 257 -0.8892 2.00000 258 -0.8795 2.00000 259 -0.8718 2.00000 260 -0.8652 2.00000 261 -0.8329 2.00000 262 -0.8262 2.00000 263 -0.8132 2.00000 264 -0.8113 2.00000 265 -0.7840 2.00000 266 -0.7685 2.00000 267 -0.7325 2.00000 268 -0.7098 2.00000 269 -0.7029 2.00000 270 -0.6819 2.00000 271 -0.6344 2.00000 272 -0.6259 2.00000 273 -0.6180 2.00000 274 -0.6122 2.00000 275 -0.5563 2.00000 276 -0.5409 2.00000 277 -0.5334 2.00000 278 -0.5309 2.00000 279 -0.3309 2.00000 280 -0.3175 2.00000 281 4.6705 0.00000 282 5.7884 0.00000 283 6.0138 0.00000 284 6.3501 0.00000 285 6.4356 0.00000 286 6.6156 0.00000 287 6.6492 0.00000 288 6.7226 0.00000 289 6.8610 0.00000 290 6.9334 0.00000 291 7.0679 0.00000 292 7.1097 0.00000 293 7.1508 0.00000 294 7.2240 0.00000 295 7.3058 0.00000 296 7.3353 0.00000 297 7.3785 0.00000 298 7.4774 0.00000 299 7.5766 0.00000 300 7.6620 0.00000 301 7.6948 0.00000 302 7.7003 0.00000 303 7.7546 0.00000 304 7.7759 0.00000 305 7.8049 0.00000 306 7.8518 0.00000 307 7.8537 0.00000 308 7.9093 0.00000 309 7.9336 0.00000 310 8.0176 0.00000 311 8.0466 0.00000 312 8.0722 0.00000 313 8.1017 0.00000 314 8.1096 0.00000 315 8.1615 0.00000 316 8.1651 0.00000 317 8.2046 0.00000 318 8.2066 0.00000 319 8.2404 0.00000 320 8.2682 0.00000 321 8.2730 0.00000 322 8.2962 0.00000 323 8.3546 0.00000 324 8.4353 0.00000 325 8.4469 0.00000 326 8.4545 0.00000 327 8.5040 0.00000 328 8.5234 0.00000 329 8.5527 0.00000 330 8.6326 0.00000 331 8.6838 0.00000 332 8.6892 0.00000 333 8.7257 0.00000 334 8.7259 0.00000 335 8.7340 0.00000 336 8.7811 0.00000 337 8.7978 0.00000 338 8.8320 0.00000 339 8.9314 0.00000 340 8.9521 0.00000 341 8.9636 0.00000 342 9.0000 0.00000 343 9.0206 0.00000 344 9.0321 0.00000 345 9.0420 0.00000 346 9.0451 0.00000 347 9.1448 0.00000 348 9.1625 0.00000 349 9.2062 0.00000 350 9.2237 0.00000 351 9.2491 0.00000 352 9.3181 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9363 2.00000 2 -27.9363 2.00000 3 -27.6502 2.00000 4 -27.6502 2.00000 5 -27.5370 2.00000 6 -27.5370 2.00000 7 -27.5316 2.00000 8 -27.5316 2.00000 9 -23.4404 2.00000 10 -23.4322 2.00000 11 -23.3730 2.00000 12 -23.3680 2.00000 13 -23.1132 2.00000 14 -23.1067 2.00000 15 -23.0519 2.00000 16 -23.0483 2.00000 17 -19.9117 2.00000 18 -19.8737 2.00000 19 -19.8667 2.00000 20 -19.8287 2.00000 21 -19.7874 2.00000 22 -19.7641 2.00000 23 -19.7334 2.00000 24 -19.7314 2.00000 25 -19.6421 2.00000 26 -19.6418 2.00000 27 -19.6275 2.00000 28 -19.6036 2.00000 29 -19.5545 2.00000 30 -19.5452 2.00000 31 -19.5390 2.00000 32 -19.5330 2.00000 33 -19.5148 2.00000 34 -19.5135 2.00000 35 -19.4702 2.00000 36 -19.4698 2.00000 37 -19.2890 2.00000 38 -19.2517 2.00000 39 -19.2126 2.00000 40 -19.2084 2.00000 41 -19.1962 2.00000 42 -19.1925 2.00000 43 -19.1732 2.00000 44 -19.1730 2.00000 45 -19.1474 2.00000 46 -19.1465 2.00000 47 -19.0936 2.00000 48 -19.0929 2.00000 49 -19.0687 2.00000 50 -19.0363 2.00000 51 -18.9579 2.00000 52 -18.9224 2.00000 53 -18.9215 2.00000 54 -18.9110 2.00000 55 -18.8708 2.00000 56 -18.8587 2.00000 57 -18.8566 2.00000 58 -18.8553 2.00000 59 -18.8146 2.00000 60 -18.7937 2.00000 61 -18.7597 2.00000 62 -18.7333 2.00000 63 -13.3944 2.00000 64 -13.3944 2.00000 65 -12.8268 2.00000 66 -12.8261 2.00000 67 -12.7886 2.00000 68 -12.7881 2.00000 69 -12.6773 2.00000 70 -12.6768 2.00000 71 -11.4567 2.00000 72 -11.4563 2.00000 73 -11.4407 2.00000 74 -11.4398 2.00000 75 -11.4101 2.00000 76 -11.4099 2.00000 77 -11.1868 2.00000 78 -11.1867 2.00000 79 -11.1608 2.00000 80 -11.1604 2.00000 81 -11.1467 2.00000 82 -11.1463 2.00000 83 -11.1117 2.00000 84 -11.1116 2.00000 85 -11.0858 2.00000 86 -11.0858 2.00000 87 -11.0538 2.00000 88 -11.0537 2.00000 89 -11.0339 2.00000 90 -11.0335 2.00000 91 -11.0278 2.00000 92 -11.0276 2.00000 93 -11.0166 2.00000 94 -11.0166 2.00000 95 -9.4397 2.00000 96 -9.3024 2.00000 97 -9.2338 2.00000 98 -9.1055 2.00000 99 -9.0007 2.00000 100 -8.8743 2.00000 101 -8.7811 2.00000 102 -8.6706 2.00000 103 -7.9744 2.00000 104 -7.8462 2.00000 105 -7.8145 2.00000 106 -7.6806 2.00000 107 -7.6785 2.00000 108 -7.6586 2.00000 109 -7.6294 2.00000 110 -7.6270 2.00000 111 -7.5539 2.00000 112 -7.5519 2.00000 113 -7.4572 2.00000 114 -7.4311 2.00000 115 -7.4231 2.00000 116 -7.4118 2.00000 117 -7.3843 2.00000 118 -7.3741 2.00000 119 -7.2966 2.00000 120 -7.2927 2.00000 121 -7.2619 2.00000 122 -7.2245 2.00000 123 -7.1496 2.00000 124 -7.0679 2.00000 125 -6.9979 2.00000 126 -6.9974 2.00000 127 -6.9665 2.00000 128 -6.9292 2.00000 129 -6.7323 2.00000 130 -6.7099 2.00000 131 -6.6772 2.00000 132 -6.6378 2.00000 133 -6.5846 2.00000 134 -6.5721 2.00000 135 -6.5341 2.00000 136 -6.4933 2.00000 137 -6.4077 2.00000 138 -6.3576 2.00000 139 -6.3184 2.00000 140 -6.2335 2.00000 141 -6.2040 2.00000 142 -6.1837 2.00000 143 -6.0675 2.00000 144 -6.0661 2.00000 145 -5.9361 2.00000 146 -5.9190 2.00000 147 -5.7275 2.00000 148 -5.7056 2.00000 149 -5.3231 2.00000 150 -5.2880 2.00000 151 -5.2150 2.00000 152 -5.1776 2.00000 153 -4.8879 2.00000 154 -4.8754 2.00000 155 -4.8062 2.00000 156 -4.7538 2.00000 157 -4.7197 2.00000 158 -4.6949 2.00000 159 -4.5673 2.00000 160 -4.5543 2.00000 161 -4.4963 2.00000 162 -4.4785 2.00000 163 -4.4085 2.00000 164 -4.3930 2.00000 165 -4.3066 2.00000 166 -4.3047 2.00000 167 -4.1303 2.00000 168 -4.1002 2.00000 169 -3.8121 2.00000 170 -3.7605 2.00000 171 -3.7080 2.00000 172 -3.6772 2.00000 173 -3.6207 2.00000 174 -3.5921 2.00000 175 -3.5415 2.00000 176 -3.4983 2.00000 177 -3.4596 2.00000 178 -3.4390 2.00000 179 -3.3866 2.00000 180 -3.3674 2.00000 181 -3.2478 2.00000 182 -3.2465 2.00000 183 -3.2232 2.00000 184 -3.2141 2.00000 185 -3.1663 2.00000 186 -3.1609 2.00000 187 -3.1562 2.00000 188 -3.1510 2.00000 189 -3.1107 2.00000 190 -3.0827 2.00000 191 -3.0520 2.00000 192 -2.9649 2.00000 193 -2.9543 2.00000 194 -2.9297 2.00000 195 -2.9046 2.00000 196 -2.8850 2.00000 197 -2.8591 2.00000 198 -2.8171 2.00000 199 -2.7863 2.00000 200 -2.7285 2.00000 201 -2.6919 2.00000 202 -2.6819 2.00000 203 -2.5710 2.00000 204 -2.5529 2.00000 205 -2.5389 2.00000 206 -2.5306 2.00000 207 -2.5045 2.00000 208 -2.4904 2.00000 209 -2.4072 2.00000 210 -2.3757 2.00000 211 -2.2932 2.00000 212 -2.2927 2.00000 213 -2.2196 2.00000 214 -2.2071 2.00000 215 -2.1845 2.00000 216 -2.1531 2.00000 217 -2.1181 2.00000 218 -2.1070 2.00000 219 -2.0943 2.00000 220 -2.0012 2.00000 221 -1.9762 2.00000 222 -1.9497 2.00000 223 -1.8685 2.00000 224 -1.7691 2.00000 225 -1.7689 2.00000 226 -1.7563 2.00000 227 -1.7186 2.00000 228 -1.7080 2.00000 229 -1.5796 2.00000 230 -1.5788 2.00000 231 -1.5103 2.00000 232 -1.5089 2.00000 233 -1.4879 2.00000 234 -1.4379 2.00000 235 -1.3766 2.00000 236 -1.3604 2.00000 237 -1.3120 2.00000 238 -1.2808 2.00000 239 -1.2667 2.00000 240 -1.1869 2.00000 241 -1.1796 2.00000 242 -1.1633 2.00000 243 -1.1528 2.00000 244 -1.1366 2.00000 245 -1.1275 2.00000 246 -1.0924 2.00000 247 -1.0818 2.00000 248 -1.0745 2.00000 249 -1.0234 2.00000 250 -1.0084 2.00000 251 -0.9953 2.00000 252 -0.9824 2.00000 253 -0.9777 2.00000 254 -0.9507 2.00000 255 -0.9234 2.00000 256 -0.9108 2.00000 257 -0.8951 2.00000 258 -0.8773 2.00000 259 -0.8736 2.00000 260 -0.8488 2.00000 261 -0.8420 2.00000 262 -0.8137 2.00000 263 -0.7944 2.00000 264 -0.7704 2.00000 265 -0.7624 2.00000 266 -0.7598 2.00000 267 -0.7555 2.00000 268 -0.7466 2.00000 269 -0.6987 2.00000 270 -0.6986 2.00000 271 -0.6591 2.00000 272 -0.6290 2.00000 273 -0.6247 2.00000 274 -0.6032 2.00000 275 -0.5577 2.00000 276 -0.5498 2.00000 277 -0.5426 2.00000 278 -0.4823 2.00000 279 -0.3389 2.00000 280 -0.3284 2.00000 281 5.0347 0.00000 282 5.1775 0.00000 283 6.1096 0.00000 284 6.2146 0.00000 285 6.4730 0.00000 286 6.6440 0.00000 287 6.6619 0.00000 288 6.7614 0.00000 289 6.9119 0.00000 290 7.0138 0.00000 291 7.1214 0.00000 292 7.2067 0.00000 293 7.2747 0.00000 294 7.3191 0.00000 295 7.3311 0.00000 296 7.3445 0.00000 297 7.3956 0.00000 298 7.5221 0.00000 299 7.5618 0.00000 300 7.5897 0.00000 301 7.6492 0.00000 302 7.6520 0.00000 303 7.7283 0.00000 304 7.7608 0.00000 305 7.7937 0.00000 306 7.8113 0.00000 307 7.8907 0.00000 308 7.9457 0.00000 309 7.9480 0.00000 310 7.9558 0.00000 311 7.9779 0.00000 312 8.0230 0.00000 313 8.0694 0.00000 314 8.0707 0.00000 315 8.1025 0.00000 316 8.1365 0.00000 317 8.1676 0.00000 318 8.2142 0.00000 319 8.2300 0.00000 320 8.2699 0.00000 321 8.3391 0.00000 322 8.3564 0.00000 323 8.3860 0.00000 324 8.4217 0.00000 325 8.4598 0.00000 326 8.4828 0.00000 327 8.5019 0.00000 328 8.5151 0.00000 329 8.5572 0.00000 330 8.5658 0.00000 331 8.5668 0.00000 332 8.6606 0.00000 333 8.6669 0.00000 334 8.7139 0.00000 335 8.7472 0.00000 336 8.8006 0.00000 337 8.8095 0.00000 338 8.8645 0.00000 339 8.8910 0.00000 340 8.9550 0.00000 341 8.9556 0.00000 342 9.0014 0.00000 343 9.0165 0.00000 344 9.0597 0.00000 345 9.0624 0.00000 346 9.0624 0.00000 347 9.1559 0.00000 348 9.1887 0.00000 349 9.1993 0.00000 350 9.2354 0.00000 351 9.2392 0.00000 352 9.2563 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9363 2.00000 2 -27.9363 2.00000 3 -27.6503 2.00000 4 -27.6502 2.00000 5 -27.5371 2.00000 6 -27.5370 2.00000 7 -27.5317 2.00000 8 -27.5315 2.00000 9 -23.4396 2.00000 10 -23.4330 2.00000 11 -23.3739 2.00000 12 -23.3671 2.00000 13 -23.1137 2.00000 14 -23.1062 2.00000 15 -23.0515 2.00000 16 -23.0488 2.00000 17 -19.9124 2.00000 18 -19.8727 2.00000 19 -19.8673 2.00000 20 -19.8270 2.00000 21 -19.7858 2.00000 22 -19.7656 2.00000 23 -19.7341 2.00000 24 -19.7326 2.00000 25 -19.6453 2.00000 26 -19.6403 2.00000 27 -19.6276 2.00000 28 -19.6027 2.00000 29 -19.5543 2.00000 30 -19.5462 2.00000 31 -19.5389 2.00000 32 -19.5311 2.00000 33 -19.5171 2.00000 34 -19.5124 2.00000 35 -19.4703 2.00000 36 -19.4698 2.00000 37 -19.2861 2.00000 38 -19.2536 2.00000 39 -19.2155 2.00000 40 -19.2131 2.00000 41 -19.1932 2.00000 42 -19.1923 2.00000 43 -19.1750 2.00000 44 -19.1710 2.00000 45 -19.1462 2.00000 46 -19.1460 2.00000 47 -19.0988 2.00000 48 -19.0843 2.00000 49 -19.0642 2.00000 50 -19.0430 2.00000 51 -18.9588 2.00000 52 -18.9222 2.00000 53 -18.9209 2.00000 54 -18.9117 2.00000 55 -18.8714 2.00000 56 -18.8575 2.00000 57 -18.8561 2.00000 58 -18.8557 2.00000 59 -18.8149 2.00000 60 -18.7936 2.00000 61 -18.7599 2.00000 62 -18.7334 2.00000 63 -13.3952 2.00000 64 -13.3936 2.00000 65 -12.8297 2.00000 66 -12.8231 2.00000 67 -12.7900 2.00000 68 -12.7865 2.00000 69 -12.6788 2.00000 70 -12.6754 2.00000 71 -11.4570 2.00000 72 -11.4561 2.00000 73 -11.4406 2.00000 74 -11.4400 2.00000 75 -11.4102 2.00000 76 -11.4099 2.00000 77 -11.1879 2.00000 78 -11.1854 2.00000 79 -11.1615 2.00000 80 -11.1576 2.00000 81 -11.1492 2.00000 82 -11.1467 2.00000 83 -11.1162 2.00000 84 -11.1057 2.00000 85 -11.0895 2.00000 86 -11.0841 2.00000 87 -11.0554 2.00000 88 -11.0521 2.00000 89 -11.0367 2.00000 90 -11.0294 2.00000 91 -11.0283 2.00000 92 -11.0279 2.00000 93 -11.0178 2.00000 94 -11.0156 2.00000 95 -9.4501 2.00000 96 -9.2683 2.00000 97 -9.2397 2.00000 98 -9.0856 2.00000 99 -9.0382 2.00000 100 -8.8559 2.00000 101 -8.8490 2.00000 102 -8.6146 2.00000 103 -7.9790 2.00000 104 -7.8257 2.00000 105 -7.8212 2.00000 106 -7.7203 2.00000 107 -7.6676 2.00000 108 -7.6628 2.00000 109 -7.6305 2.00000 110 -7.6187 2.00000 111 -7.6033 2.00000 112 -7.4666 2.00000 113 -7.4570 2.00000 114 -7.4393 2.00000 115 -7.4346 2.00000 116 -7.4193 2.00000 117 -7.3746 2.00000 118 -7.3557 2.00000 119 -7.2942 2.00000 120 -7.2731 2.00000 121 -7.2612 2.00000 122 -7.2600 2.00000 123 -7.1904 2.00000 124 -7.0698 2.00000 125 -6.9990 2.00000 126 -6.9685 2.00000 127 -6.9670 2.00000 128 -6.8784 2.00000 129 -6.8030 2.00000 130 -6.7516 2.00000 131 -6.6281 2.00000 132 -6.6162 2.00000 133 -6.6034 2.00000 134 -6.5544 2.00000 135 -6.5269 2.00000 136 -6.5050 2.00000 137 -6.4113 2.00000 138 -6.3534 2.00000 139 -6.3346 2.00000 140 -6.2243 2.00000 141 -6.2046 2.00000 142 -6.1773 2.00000 143 -6.0764 2.00000 144 -6.0604 2.00000 145 -5.9458 2.00000 146 -5.9068 2.00000 147 -5.7191 2.00000 148 -5.7149 2.00000 149 -5.3351 2.00000 150 -5.2538 2.00000 151 -5.2434 2.00000 152 -5.1694 2.00000 153 -4.9128 2.00000 154 -4.8726 2.00000 155 -4.7698 2.00000 156 -4.7530 2.00000 157 -4.7320 2.00000 158 -4.6495 2.00000 159 -4.6302 2.00000 160 -4.5466 2.00000 161 -4.4774 2.00000 162 -4.4737 2.00000 163 -4.4565 2.00000 164 -4.3471 2.00000 165 -4.3234 2.00000 166 -4.3111 2.00000 167 -4.1372 2.00000 168 -4.0950 2.00000 169 -3.8282 2.00000 170 -3.7354 2.00000 171 -3.7295 2.00000 172 -3.6704 2.00000 173 -3.6174 2.00000 174 -3.6120 2.00000 175 -3.5015 2.00000 176 -3.4939 2.00000 177 -3.4880 2.00000 178 -3.3998 2.00000 179 -3.3969 2.00000 180 -3.3877 2.00000 181 -3.2791 2.00000 182 -3.2492 2.00000 183 -3.2152 2.00000 184 -3.2139 2.00000 185 -3.1776 2.00000 186 -3.1545 2.00000 187 -3.1482 2.00000 188 -3.1394 2.00000 189 -3.0867 2.00000 190 -3.0854 2.00000 191 -3.0599 2.00000 192 -2.9897 2.00000 193 -2.9715 2.00000 194 -2.9175 2.00000 195 -2.8917 2.00000 196 -2.8704 2.00000 197 -2.8515 2.00000 198 -2.8048 2.00000 199 -2.7727 2.00000 200 -2.7263 2.00000 201 -2.7080 2.00000 202 -2.6635 2.00000 203 -2.5662 2.00000 204 -2.5649 2.00000 205 -2.5433 2.00000 206 -2.5333 2.00000 207 -2.5241 2.00000 208 -2.4728 2.00000 209 -2.4178 2.00000 210 -2.3752 2.00000 211 -2.3178 2.00000 212 -2.2630 2.00000 213 -2.2134 2.00000 214 -2.1913 2.00000 215 -2.1850 2.00000 216 -2.1669 2.00000 217 -2.1610 2.00000 218 -2.1061 2.00000 219 -2.0097 2.00000 220 -2.0084 2.00000 221 -1.9781 2.00000 222 -1.9626 2.00000 223 -1.8945 2.00000 224 -1.7735 2.00000 225 -1.7686 2.00000 226 -1.7541 2.00000 227 -1.7516 2.00000 228 -1.6988 2.00000 229 -1.5815 2.00000 230 -1.5643 2.00000 231 -1.5111 2.00000 232 -1.5011 2.00000 233 -1.4918 2.00000 234 -1.4305 2.00000 235 -1.3810 2.00000 236 -1.3540 2.00000 237 -1.3114 2.00000 238 -1.2737 2.00000 239 -1.2684 2.00000 240 -1.2215 2.00000 241 -1.1938 2.00000 242 -1.1700 2.00000 243 -1.1515 2.00000 244 -1.1478 2.00000 245 -1.1126 2.00000 246 -1.1005 2.00000 247 -1.0508 2.00000 248 -1.0468 2.00000 249 -1.0345 2.00000 250 -1.0245 2.00000 251 -0.9893 2.00000 252 -0.9893 2.00000 253 -0.9623 2.00000 254 -0.9370 2.00000 255 -0.9306 2.00000 256 -0.8961 2.00000 257 -0.8926 2.00000 258 -0.8819 2.00000 259 -0.8807 2.00000 260 -0.8659 2.00000 261 -0.8454 2.00000 262 -0.8282 2.00000 263 -0.8108 2.00000 264 -0.7819 2.00000 265 -0.7739 2.00000 266 -0.7590 2.00000 267 -0.7379 2.00000 268 -0.7124 2.00000 269 -0.6936 2.00000 270 -0.6843 2.00000 271 -0.6558 2.00000 272 -0.6496 2.00000 273 -0.6270 2.00000 274 -0.6029 2.00000 275 -0.5697 2.00000 276 -0.5497 2.00000 277 -0.5460 2.00000 278 -0.4814 2.00000 279 -0.3349 2.00000 280 -0.3227 2.00000 281 5.2249 0.00000 282 5.4082 0.00000 283 5.4311 0.00000 284 6.0206 0.00000 285 6.5899 0.00000 286 6.6592 0.00000 287 6.8793 0.00000 288 6.9192 0.00000 289 6.9869 0.00000 290 7.0778 0.00000 291 7.1472 0.00000 292 7.1559 0.00000 293 7.3102 0.00000 294 7.3418 0.00000 295 7.3728 0.00000 296 7.3894 0.00000 297 7.3973 0.00000 298 7.4310 0.00000 299 7.4472 0.00000 300 7.5454 0.00000 301 7.6195 0.00000 302 7.7158 0.00000 303 7.7529 0.00000 304 7.8085 0.00000 305 7.8333 0.00000 306 7.8446 0.00000 307 7.8902 0.00000 308 7.8925 0.00000 309 7.9036 0.00000 310 7.9837 0.00000 311 8.0048 0.00000 312 8.0205 0.00000 313 8.0654 0.00000 314 8.0732 0.00000 315 8.1101 0.00000 316 8.1151 0.00000 317 8.1592 0.00000 318 8.1602 0.00000 319 8.1812 0.00000 320 8.2720 0.00000 321 8.2721 0.00000 322 8.2916 0.00000 323 8.3888 0.00000 324 8.4418 0.00000 325 8.4430 0.00000 326 8.4979 0.00000 327 8.5222 0.00000 328 8.5361 0.00000 329 8.5494 0.00000 330 8.5978 0.00000 331 8.6742 0.00000 332 8.7178 0.00000 333 8.7380 0.00000 334 8.7552 0.00000 335 8.7555 0.00000 336 8.7756 0.00000 337 8.7886 0.00000 338 8.8025 0.00000 339 8.8083 0.00000 340 8.8505 0.00000 341 8.9048 0.00000 342 8.9403 0.00000 343 8.9676 0.00000 344 9.0141 0.00000 345 9.0662 0.00000 346 9.0751 0.00000 347 9.0788 0.00000 348 9.1860 0.00000 349 9.1872 0.00000 350 9.1879 0.00000 351 9.2472 0.00000 352 9.2567 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9363 2.00000 2 -27.9363 2.00000 3 -27.6503 2.00000 4 -27.6502 2.00000 5 -27.5371 2.00000 6 -27.5370 2.00000 7 -27.5317 2.00000 8 -27.5316 2.00000 9 -23.4408 2.00000 10 -23.4311 2.00000 11 -23.3720 2.00000 12 -23.3686 2.00000 13 -23.1131 2.00000 14 -23.1075 2.00000 15 -23.0526 2.00000 16 -23.0479 2.00000 17 -19.9223 2.00000 18 -19.8872 2.00000 19 -19.8587 2.00000 20 -19.8138 2.00000 21 -19.7812 2.00000 22 -19.7760 2.00000 23 -19.7278 2.00000 24 -19.7262 2.00000 25 -19.6475 2.00000 26 -19.6373 2.00000 27 -19.6185 2.00000 28 -19.6086 2.00000 29 -19.5677 2.00000 30 -19.5632 2.00000 31 -19.5344 2.00000 32 -19.5187 2.00000 33 -19.5173 2.00000 34 -19.4992 2.00000 35 -19.4742 2.00000 36 -19.4683 2.00000 37 -19.2841 2.00000 38 -19.2488 2.00000 39 -19.2065 2.00000 40 -19.2046 2.00000 41 -19.2005 2.00000 42 -19.1956 2.00000 43 -19.1761 2.00000 44 -19.1714 2.00000 45 -19.1458 2.00000 46 -19.1412 2.00000 47 -19.0918 2.00000 48 -19.0885 2.00000 49 -19.0834 2.00000 50 -19.0353 2.00000 51 -18.9573 2.00000 52 -18.9247 2.00000 53 -18.9221 2.00000 54 -18.9140 2.00000 55 -18.8705 2.00000 56 -18.8593 2.00000 57 -18.8592 2.00000 58 -18.8585 2.00000 59 -18.8137 2.00000 60 -18.7929 2.00000 61 -18.7596 2.00000 62 -18.7335 2.00000 63 -13.3977 2.00000 64 -13.3971 2.00000 65 -12.8297 2.00000 66 -12.8241 2.00000 67 -12.7818 2.00000 68 -12.7802 2.00000 69 -12.6791 2.00000 70 -12.6746 2.00000 71 -11.4576 2.00000 72 -11.4570 2.00000 73 -11.4416 2.00000 74 -11.4395 2.00000 75 -11.4144 2.00000 76 -11.4137 2.00000 77 -11.1874 2.00000 78 -11.1849 2.00000 79 -11.1624 2.00000 80 -11.1567 2.00000 81 -11.1478 2.00000 82 -11.1472 2.00000 83 -11.1173 2.00000 84 -11.1067 2.00000 85 -11.0897 2.00000 86 -11.0830 2.00000 87 -11.0554 2.00000 88 -11.0518 2.00000 89 -11.0354 2.00000 90 -11.0301 2.00000 91 -11.0288 2.00000 92 -11.0288 2.00000 93 -11.0183 2.00000 94 -11.0148 2.00000 95 -9.4083 2.00000 96 -9.2136 2.00000 97 -9.2035 2.00000 98 -9.0985 2.00000 99 -9.0162 2.00000 100 -8.8959 2.00000 101 -8.8873 2.00000 102 -8.7259 2.00000 103 -7.9378 2.00000 104 -7.8789 2.00000 105 -7.8656 2.00000 106 -7.7054 2.00000 107 -7.6997 2.00000 108 -7.6675 2.00000 109 -7.6262 2.00000 110 -7.5977 2.00000 111 -7.5670 2.00000 112 -7.4997 2.00000 113 -7.4915 2.00000 114 -7.4584 2.00000 115 -7.4339 2.00000 116 -7.4067 2.00000 117 -7.3752 2.00000 118 -7.3425 2.00000 119 -7.3132 2.00000 120 -7.2869 2.00000 121 -7.2600 2.00000 122 -7.1795 2.00000 123 -7.1694 2.00000 124 -7.0859 2.00000 125 -7.0505 2.00000 126 -6.9356 2.00000 127 -6.8864 2.00000 128 -6.8779 2.00000 129 -6.7474 2.00000 130 -6.7278 2.00000 131 -6.6868 2.00000 132 -6.6437 2.00000 133 -6.5678 2.00000 134 -6.5555 2.00000 135 -6.5296 2.00000 136 -6.4897 2.00000 137 -6.3715 2.00000 138 -6.3169 2.00000 139 -6.2872 2.00000 140 -6.2648 2.00000 141 -6.2607 2.00000 142 -6.1403 2.00000 143 -6.1279 2.00000 144 -6.1122 2.00000 145 -5.9334 2.00000 146 -5.9196 2.00000 147 -5.7306 2.00000 148 -5.6949 2.00000 149 -5.3504 2.00000 150 -5.2504 2.00000 151 -5.1882 2.00000 152 -5.1433 2.00000 153 -4.9512 2.00000 154 -4.8619 2.00000 155 -4.7968 2.00000 156 -4.7710 2.00000 157 -4.7312 2.00000 158 -4.6329 2.00000 159 -4.5927 2.00000 160 -4.5714 2.00000 161 -4.5185 2.00000 162 -4.5087 2.00000 163 -4.4274 2.00000 164 -4.3393 2.00000 165 -4.2894 2.00000 166 -4.2523 2.00000 167 -4.2120 2.00000 168 -4.1898 2.00000 169 -3.8005 2.00000 170 -3.7887 2.00000 171 -3.7561 2.00000 172 -3.6321 2.00000 173 -3.5859 2.00000 174 -3.5517 2.00000 175 -3.4662 2.00000 176 -3.4373 2.00000 177 -3.3967 2.00000 178 -3.3418 2.00000 179 -3.3399 2.00000 180 -3.3063 2.00000 181 -3.3011 2.00000 182 -3.2424 2.00000 183 -3.1979 2.00000 184 -3.1959 2.00000 185 -3.1724 2.00000 186 -3.1715 2.00000 187 -3.1375 2.00000 188 -3.1322 2.00000 189 -3.1068 2.00000 190 -3.0807 2.00000 191 -3.0611 2.00000 192 -3.0423 2.00000 193 -3.0069 2.00000 194 -2.9509 2.00000 195 -2.9315 2.00000 196 -2.8950 2.00000 197 -2.8824 2.00000 198 -2.8539 2.00000 199 -2.7908 2.00000 200 -2.7628 2.00000 201 -2.7209 2.00000 202 -2.6517 2.00000 203 -2.6169 2.00000 204 -2.5975 2.00000 205 -2.5970 2.00000 206 -2.5925 2.00000 207 -2.5258 2.00000 208 -2.5151 2.00000 209 -2.3952 2.00000 210 -2.3787 2.00000 211 -2.2831 2.00000 212 -2.2328 2.00000 213 -2.2315 2.00000 214 -2.1975 2.00000 215 -2.1849 2.00000 216 -2.1770 2.00000 217 -2.1304 2.00000 218 -2.0334 2.00000 219 -2.0134 2.00000 220 -1.9638 2.00000 221 -1.9357 2.00000 222 -1.9224 2.00000 223 -1.8633 2.00000 224 -1.7850 2.00000 225 -1.7566 2.00000 226 -1.7494 2.00000 227 -1.7344 2.00000 228 -1.7226 2.00000 229 -1.5539 2.00000 230 -1.5536 2.00000 231 -1.5125 2.00000 232 -1.5106 2.00000 233 -1.4924 2.00000 234 -1.4539 2.00000 235 -1.3956 2.00000 236 -1.3751 2.00000 237 -1.3041 2.00000 238 -1.2993 2.00000 239 -1.2692 2.00000 240 -1.1908 2.00000 241 -1.1725 2.00000 242 -1.1572 2.00000 243 -1.1468 2.00000 244 -1.1409 2.00000 245 -1.1304 2.00000 246 -1.0968 2.00000 247 -1.0671 2.00000 248 -1.0385 2.00000 249 -1.0376 2.00000 250 -1.0274 2.00000 251 -0.9823 2.00000 252 -0.9589 2.00000 253 -0.9476 2.00000 254 -0.9424 2.00000 255 -0.9249 2.00000 256 -0.9047 2.00000 257 -0.8954 2.00000 258 -0.8913 2.00000 259 -0.8807 2.00000 260 -0.8685 2.00000 261 -0.8636 2.00000 262 -0.8412 2.00000 263 -0.8263 2.00000 264 -0.8055 2.00000 265 -0.7929 2.00000 266 -0.7653 2.00000 267 -0.7439 2.00000 268 -0.7433 2.00000 269 -0.7115 2.00000 270 -0.6952 2.00000 271 -0.6918 2.00000 272 -0.6369 2.00000 273 -0.6311 2.00000 274 -0.6138 2.00000 275 -0.5591 2.00000 276 -0.5541 2.00000 277 -0.5339 2.00000 278 -0.5289 2.00000 279 -0.3343 2.00000 280 -0.3093 2.00000 281 5.2656 0.00000 282 5.4500 0.00000 283 6.2306 0.00000 284 6.2554 0.00000 285 6.3512 0.00000 286 6.4459 0.00000 287 6.6592 0.00000 288 6.8047 0.00000 289 6.8148 0.00000 290 6.8789 0.00000 291 7.0243 0.00000 292 7.0974 0.00000 293 7.1211 0.00000 294 7.1524 0.00000 295 7.2876 0.00000 296 7.3070 0.00000 297 7.3186 0.00000 298 7.3516 0.00000 299 7.3769 0.00000 300 7.6226 0.00000 301 7.6230 0.00000 302 7.6367 0.00000 303 7.7389 0.00000 304 7.7656 0.00000 305 7.7831 0.00000 306 7.8503 0.00000 307 7.8727 0.00000 308 7.9626 0.00000 309 7.9675 0.00000 310 8.0383 0.00000 311 8.0727 0.00000 312 8.0759 0.00000 313 8.0814 0.00000 314 8.1027 0.00000 315 8.1250 0.00000 316 8.2051 0.00000 317 8.2507 0.00000 318 8.2514 0.00000 319 8.2778 0.00000 320 8.2878 0.00000 321 8.3583 0.00000 322 8.4166 0.00000 323 8.4393 0.00000 324 8.4504 0.00000 325 8.4938 0.00000 326 8.4939 0.00000 327 8.5403 0.00000 328 8.6000 0.00000 329 8.6149 0.00000 330 8.6164 0.00000 331 8.6298 0.00000 332 8.7797 0.00000 333 8.7896 0.00000 334 8.8000 0.00000 335 8.8026 0.00000 336 8.8197 0.00000 337 8.8618 0.00000 338 8.8959 0.00000 339 8.9055 0.00000 340 8.9104 0.00000 341 8.9300 0.00000 342 8.9713 0.00000 343 8.9837 0.00000 344 8.9983 0.00000 345 9.0857 0.00000 346 9.1150 0.00000 347 9.1222 0.00000 348 9.1338 0.00000 349 9.1407 0.00000 350 9.1431 0.00000 351 9.2466 0.00000 352 9.2694 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9363 2.00000 2 -27.9363 2.00000 3 -27.6502 2.00000 4 -27.6502 2.00000 5 -27.5370 2.00000 6 -27.5370 2.00000 7 -27.5316 2.00000 8 -27.5316 2.00000 9 -23.4401 2.00000 10 -23.4319 2.00000 11 -23.3729 2.00000 12 -23.3678 2.00000 13 -23.1136 2.00000 14 -23.1071 2.00000 15 -23.0521 2.00000 16 -23.0484 2.00000 17 -19.9219 2.00000 18 -19.8879 2.00000 19 -19.8587 2.00000 20 -19.8151 2.00000 21 -19.7795 2.00000 22 -19.7741 2.00000 23 -19.7289 2.00000 24 -19.7287 2.00000 25 -19.6427 2.00000 26 -19.6402 2.00000 27 -19.6213 2.00000 28 -19.6088 2.00000 29 -19.5670 2.00000 30 -19.5629 2.00000 31 -19.5355 2.00000 32 -19.5188 2.00000 33 -19.5148 2.00000 34 -19.5025 2.00000 35 -19.4714 2.00000 36 -19.4695 2.00000 37 -19.2816 2.00000 38 -19.2510 2.00000 39 -19.2097 2.00000 40 -19.2084 2.00000 41 -19.1961 2.00000 42 -19.1958 2.00000 43 -19.1749 2.00000 44 -19.1737 2.00000 45 -19.1450 2.00000 46 -19.1410 2.00000 47 -19.0939 2.00000 48 -19.0886 2.00000 49 -19.0736 2.00000 50 -19.0409 2.00000 51 -18.9583 2.00000 52 -18.9248 2.00000 53 -18.9215 2.00000 54 -18.9144 2.00000 55 -18.8712 2.00000 56 -18.8594 2.00000 57 -18.8593 2.00000 58 -18.8573 2.00000 59 -18.8140 2.00000 60 -18.7930 2.00000 61 -18.7597 2.00000 62 -18.7336 2.00000 63 -13.3976 2.00000 64 -13.3973 2.00000 65 -12.8270 2.00000 66 -12.8270 2.00000 67 -12.7811 2.00000 68 -12.7808 2.00000 69 -12.6768 2.00000 70 -12.6767 2.00000 71 -11.4576 2.00000 72 -11.4572 2.00000 73 -11.4409 2.00000 74 -11.4401 2.00000 75 -11.4142 2.00000 76 -11.4139 2.00000 77 -11.1863 2.00000 78 -11.1862 2.00000 79 -11.1611 2.00000 80 -11.1605 2.00000 81 -11.1466 2.00000 82 -11.1461 2.00000 83 -11.1127 2.00000 84 -11.1126 2.00000 85 -11.0858 2.00000 86 -11.0858 2.00000 87 -11.0535 2.00000 88 -11.0535 2.00000 89 -11.0333 2.00000 90 -11.0330 2.00000 91 -11.0287 2.00000 92 -11.0286 2.00000 93 -11.0164 2.00000 94 -11.0163 2.00000 95 -9.4080 2.00000 96 -9.2134 2.00000 97 -9.2019 2.00000 98 -9.0929 2.00000 99 -9.0176 2.00000 100 -8.9044 2.00000 101 -8.8883 2.00000 102 -8.7225 2.00000 103 -7.9370 2.00000 104 -7.8768 2.00000 105 -7.8693 2.00000 106 -7.7063 2.00000 107 -7.7049 2.00000 108 -7.6394 2.00000 109 -7.6334 2.00000 110 -7.5991 2.00000 111 -7.5721 2.00000 112 -7.5512 2.00000 113 -7.4993 2.00000 114 -7.4285 2.00000 115 -7.4041 2.00000 116 -7.3854 2.00000 117 -7.3701 2.00000 118 -7.3689 2.00000 119 -7.3035 2.00000 120 -7.2834 2.00000 121 -7.2588 2.00000 122 -7.1920 2.00000 123 -7.1759 2.00000 124 -7.0829 2.00000 125 -7.0586 2.00000 126 -6.9292 2.00000 127 -6.8881 2.00000 128 -6.8764 2.00000 129 -6.7525 2.00000 130 -6.7229 2.00000 131 -6.6918 2.00000 132 -6.6628 2.00000 133 -6.5666 2.00000 134 -6.5437 2.00000 135 -6.5207 2.00000 136 -6.5153 2.00000 137 -6.3553 2.00000 138 -6.2914 2.00000 139 -6.2878 2.00000 140 -6.2759 2.00000 141 -6.2614 2.00000 142 -6.1347 2.00000 143 -6.1302 2.00000 144 -6.1252 2.00000 145 -5.9314 2.00000 146 -5.9205 2.00000 147 -5.7205 2.00000 148 -5.7054 2.00000 149 -5.3224 2.00000 150 -5.2607 2.00000 151 -5.1860 2.00000 152 -5.1735 2.00000 153 -4.9099 2.00000 154 -4.9062 2.00000 155 -4.7837 2.00000 156 -4.7391 2.00000 157 -4.7241 2.00000 158 -4.6943 2.00000 159 -4.5664 2.00000 160 -4.5399 2.00000 161 -4.5362 2.00000 162 -4.5115 2.00000 163 -4.4016 2.00000 164 -4.3908 2.00000 165 -4.2867 2.00000 166 -4.2601 2.00000 167 -4.2152 2.00000 168 -4.1859 2.00000 169 -3.8088 2.00000 170 -3.7910 2.00000 171 -3.7446 2.00000 172 -3.6179 2.00000 173 -3.5748 2.00000 174 -3.5744 2.00000 175 -3.4815 2.00000 176 -3.4219 2.00000 177 -3.3742 2.00000 178 -3.3373 2.00000 179 -3.3336 2.00000 180 -3.3303 2.00000 181 -3.3125 2.00000 182 -3.2270 2.00000 183 -3.2119 2.00000 184 -3.2057 2.00000 185 -3.1797 2.00000 186 -3.1652 2.00000 187 -3.1486 2.00000 188 -3.1110 2.00000 189 -3.0967 2.00000 190 -3.0778 2.00000 191 -3.0589 2.00000 192 -3.0280 2.00000 193 -3.0165 2.00000 194 -2.9373 2.00000 195 -2.9218 2.00000 196 -2.9114 2.00000 197 -2.8666 2.00000 198 -2.8382 2.00000 199 -2.7763 2.00000 200 -2.7649 2.00000 201 -2.7229 2.00000 202 -2.7122 2.00000 203 -2.6218 2.00000 204 -2.6174 2.00000 205 -2.5888 2.00000 206 -2.5655 2.00000 207 -2.5291 2.00000 208 -2.5252 2.00000 209 -2.3869 2.00000 210 -2.3565 2.00000 211 -2.2685 2.00000 212 -2.2530 2.00000 213 -2.2145 2.00000 214 -2.2137 2.00000 215 -2.1820 2.00000 216 -2.1590 2.00000 217 -2.1543 2.00000 218 -2.0474 2.00000 219 -2.0163 2.00000 220 -1.9671 2.00000 221 -1.9414 2.00000 222 -1.9027 2.00000 223 -1.8711 2.00000 224 -1.7826 2.00000 225 -1.7600 2.00000 226 -1.7484 2.00000 227 -1.7461 2.00000 228 -1.7347 2.00000 229 -1.5549 2.00000 230 -1.5486 2.00000 231 -1.5209 2.00000 232 -1.5033 2.00000 233 -1.4596 2.00000 234 -1.4568 2.00000 235 -1.4001 2.00000 236 -1.3703 2.00000 237 -1.3134 2.00000 238 -1.3033 2.00000 239 -1.2719 2.00000 240 -1.1918 2.00000 241 -1.1644 2.00000 242 -1.1591 2.00000 243 -1.1486 2.00000 244 -1.1478 2.00000 245 -1.1158 2.00000 246 -1.1038 2.00000 247 -1.0781 2.00000 248 -1.0329 2.00000 249 -1.0225 2.00000 250 -1.0051 2.00000 251 -0.9928 2.00000 252 -0.9779 2.00000 253 -0.9635 2.00000 254 -0.9595 2.00000 255 -0.9409 2.00000 256 -0.9180 2.00000 257 -0.8881 2.00000 258 -0.8737 2.00000 259 -0.8675 2.00000 260 -0.8542 2.00000 261 -0.8513 2.00000 262 -0.8201 2.00000 263 -0.8009 2.00000 264 -0.7985 2.00000 265 -0.7922 2.00000 266 -0.7801 2.00000 267 -0.7614 2.00000 268 -0.7575 2.00000 269 -0.7057 2.00000 270 -0.6942 2.00000 271 -0.6821 2.00000 272 -0.6649 2.00000 273 -0.6244 2.00000 274 -0.6184 2.00000 275 -0.5928 2.00000 276 -0.5539 2.00000 277 -0.5455 2.00000 278 -0.4770 2.00000 279 -0.3347 2.00000 280 -0.3260 2.00000 281 5.4357 0.00000 282 5.6729 0.00000 283 5.8226 0.00000 284 5.8960 0.00000 285 6.4154 0.00000 286 6.5003 0.00000 287 6.6239 0.00000 288 6.7755 0.00000 289 6.8035 0.00000 290 6.9209 0.00000 291 7.0911 0.00000 292 7.1073 0.00000 293 7.2071 0.00000 294 7.2652 0.00000 295 7.3276 0.00000 296 7.3360 0.00000 297 7.3755 0.00000 298 7.4703 0.00000 299 7.5318 0.00000 300 7.5362 0.00000 301 7.5932 0.00000 302 7.6331 0.00000 303 7.6521 0.00000 304 7.7869 0.00000 305 7.8375 0.00000 306 7.8478 0.00000 307 7.9137 0.00000 308 7.9215 0.00000 309 7.9445 0.00000 310 7.9730 0.00000 311 8.0495 0.00000 312 8.0671 0.00000 313 8.0740 0.00000 314 8.1195 0.00000 315 8.1485 0.00000 316 8.2024 0.00000 317 8.2254 0.00000 318 8.2345 0.00000 319 8.2620 0.00000 320 8.2697 0.00000 321 8.3869 0.00000 322 8.3974 0.00000 323 8.4097 0.00000 324 8.4535 0.00000 325 8.5020 0.00000 326 8.5031 0.00000 327 8.5257 0.00000 328 8.5546 0.00000 329 8.5801 0.00000 330 8.5965 0.00000 331 8.6517 0.00000 332 8.6527 0.00000 333 8.6723 0.00000 334 8.7518 0.00000 335 8.7927 0.00000 336 8.8178 0.00000 337 8.8254 0.00000 338 8.8330 0.00000 339 8.8835 0.00000 340 8.9246 0.00000 341 8.9405 0.00000 342 9.0159 0.00000 343 9.0801 0.00000 344 9.0918 0.00000 345 9.1066 0.00000 346 9.1351 0.00000 347 9.1578 0.00000 348 9.1774 0.00000 349 9.1853 0.00000 350 9.2060 0.00000 351 9.2248 0.00000 352 9.3073 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9363 2.00000 2 -27.9363 2.00000 3 -27.6503 2.00000 4 -27.6502 2.00000 5 -27.5371 2.00000 6 -27.5370 2.00000 7 -27.5317 2.00000 8 -27.5316 2.00000 9 -23.4393 2.00000 10 -23.4327 2.00000 11 -23.3738 2.00000 12 -23.3670 2.00000 13 -23.1141 2.00000 14 -23.1066 2.00000 15 -23.0516 2.00000 16 -23.0490 2.00000 17 -19.9223 2.00000 18 -19.8872 2.00000 19 -19.8596 2.00000 20 -19.8125 2.00000 21 -19.7780 2.00000 22 -19.7758 2.00000 23 -19.7332 2.00000 24 -19.7276 2.00000 25 -19.6414 2.00000 26 -19.6413 2.00000 27 -19.6192 2.00000 28 -19.6089 2.00000 29 -19.5658 2.00000 30 -19.5653 2.00000 31 -19.5366 2.00000 32 -19.5158 2.00000 33 -19.5138 2.00000 34 -19.5068 2.00000 35 -19.4719 2.00000 36 -19.4677 2.00000 37 -19.2786 2.00000 38 -19.2525 2.00000 39 -19.2131 2.00000 40 -19.2124 2.00000 41 -19.1959 2.00000 42 -19.1922 2.00000 43 -19.1758 2.00000 44 -19.1732 2.00000 45 -19.1443 2.00000 46 -19.1412 2.00000 47 -19.0981 2.00000 48 -19.0790 2.00000 49 -19.0711 2.00000 50 -19.0461 2.00000 51 -18.9579 2.00000 52 -18.9250 2.00000 53 -18.9223 2.00000 54 -18.9148 2.00000 55 -18.8720 2.00000 56 -18.8604 2.00000 57 -18.8574 2.00000 58 -18.8567 2.00000 59 -18.8143 2.00000 60 -18.7929 2.00000 61 -18.7598 2.00000 62 -18.7337 2.00000 63 -13.3980 2.00000 64 -13.3969 2.00000 65 -12.8294 2.00000 66 -12.8246 2.00000 67 -12.7824 2.00000 68 -12.7794 2.00000 69 -12.6790 2.00000 70 -12.6744 2.00000 71 -11.4576 2.00000 72 -11.4574 2.00000 73 -11.4424 2.00000 74 -11.4386 2.00000 75 -11.4141 2.00000 76 -11.4139 2.00000 77 -11.1874 2.00000 78 -11.1849 2.00000 79 -11.1620 2.00000 80 -11.1577 2.00000 81 -11.1487 2.00000 82 -11.1467 2.00000 83 -11.1178 2.00000 84 -11.1061 2.00000 85 -11.0893 2.00000 86 -11.0839 2.00000 87 -11.0559 2.00000 88 -11.0512 2.00000 89 -11.0356 2.00000 90 -11.0297 2.00000 91 -11.0294 2.00000 92 -11.0285 2.00000 93 -11.0183 2.00000 94 -11.0146 2.00000 95 -9.4077 2.00000 96 -9.2122 2.00000 97 -9.2000 2.00000 98 -9.0851 2.00000 99 -9.0251 2.00000 100 -8.9048 2.00000 101 -8.8952 2.00000 102 -8.7183 2.00000 103 -7.9382 2.00000 104 -7.8754 2.00000 105 -7.8694 2.00000 106 -7.7186 2.00000 107 -7.6926 2.00000 108 -7.6374 2.00000 109 -7.6367 2.00000 110 -7.6090 2.00000 111 -7.5929 2.00000 112 -7.5002 2.00000 113 -7.4996 2.00000 114 -7.4509 2.00000 115 -7.4198 2.00000 116 -7.3880 2.00000 117 -7.3634 2.00000 118 -7.3234 2.00000 119 -7.3113 2.00000 120 -7.2775 2.00000 121 -7.2694 2.00000 122 -7.2152 2.00000 123 -7.1728 2.00000 124 -7.0968 2.00000 125 -7.0465 2.00000 126 -6.9212 2.00000 127 -6.8801 2.00000 128 -6.8633 2.00000 129 -6.7606 2.00000 130 -6.7552 2.00000 131 -6.6816 2.00000 132 -6.6218 2.00000 133 -6.6012 2.00000 134 -6.6005 2.00000 135 -6.5128 2.00000 136 -6.4834 2.00000 137 -6.3308 2.00000 138 -6.2893 2.00000 139 -6.2878 2.00000 140 -6.2805 2.00000 141 -6.2610 2.00000 142 -6.1570 2.00000 143 -6.1288 2.00000 144 -6.1107 2.00000 145 -5.9453 2.00000 146 -5.9038 2.00000 147 -5.7177 2.00000 148 -5.7138 2.00000 149 -5.3134 2.00000 150 -5.2340 2.00000 151 -5.2038 2.00000 152 -5.1831 2.00000 153 -4.9272 2.00000 154 -4.8993 2.00000 155 -4.7813 2.00000 156 -4.7777 2.00000 157 -4.7207 2.00000 158 -4.6330 2.00000 159 -4.5867 2.00000 160 -4.5331 2.00000 161 -4.5236 2.00000 162 -4.5184 2.00000 163 -4.4398 2.00000 164 -4.3817 2.00000 165 -4.2809 2.00000 166 -4.2677 2.00000 167 -4.2122 2.00000 168 -4.1924 2.00000 169 -3.8014 2.00000 170 -3.7907 2.00000 171 -3.7584 2.00000 172 -3.6115 2.00000 173 -3.6002 2.00000 174 -3.5450 2.00000 175 -3.4582 2.00000 176 -3.4073 2.00000 177 -3.3682 2.00000 178 -3.3673 2.00000 179 -3.3258 2.00000 180 -3.3233 2.00000 181 -3.3097 2.00000 182 -3.2526 2.00000 183 -3.2188 2.00000 184 -3.2015 2.00000 185 -3.1605 2.00000 186 -3.1566 2.00000 187 -3.1486 2.00000 188 -3.1122 2.00000 189 -3.0849 2.00000 190 -3.0712 2.00000 191 -3.0675 2.00000 192 -3.0256 2.00000 193 -3.0156 2.00000 194 -2.9513 2.00000 195 -2.9378 2.00000 196 -2.9345 2.00000 197 -2.8661 2.00000 198 -2.8132 2.00000 199 -2.7903 2.00000 200 -2.7551 2.00000 201 -2.7131 2.00000 202 -2.6980 2.00000 203 -2.6189 2.00000 204 -2.6139 2.00000 205 -2.6030 2.00000 206 -2.5547 2.00000 207 -2.5248 2.00000 208 -2.5194 2.00000 209 -2.4244 2.00000 210 -2.3406 2.00000 211 -2.2677 2.00000 212 -2.2396 2.00000 213 -2.2301 2.00000 214 -2.2048 2.00000 215 -2.1802 2.00000 216 -2.1581 2.00000 217 -2.1569 2.00000 218 -2.0574 2.00000 219 -2.0110 2.00000 220 -1.9745 2.00000 221 -1.9391 2.00000 222 -1.9116 2.00000 223 -1.8732 2.00000 224 -1.7779 2.00000 225 -1.7716 2.00000 226 -1.7570 2.00000 227 -1.7509 2.00000 228 -1.7353 2.00000 229 -1.5473 2.00000 230 -1.5460 2.00000 231 -1.5248 2.00000 232 -1.5014 2.00000 233 -1.4522 2.00000 234 -1.4437 2.00000 235 -1.3885 2.00000 236 -1.3738 2.00000 237 -1.3067 2.00000 238 -1.2985 2.00000 239 -1.2659 2.00000 240 -1.2231 2.00000 241 -1.1895 2.00000 242 -1.1858 2.00000 243 -1.1572 2.00000 244 -1.1362 2.00000 245 -1.1229 2.00000 246 -1.1165 2.00000 247 -1.0513 2.00000 248 -1.0500 2.00000 249 -1.0216 2.00000 250 -0.9937 2.00000 251 -0.9896 2.00000 252 -0.9642 2.00000 253 -0.9414 2.00000 254 -0.9277 2.00000 255 -0.9209 2.00000 256 -0.9026 2.00000 257 -0.8945 2.00000 258 -0.8936 2.00000 259 -0.8759 2.00000 260 -0.8584 2.00000 261 -0.8527 2.00000 262 -0.8338 2.00000 263 -0.8286 2.00000 264 -0.8038 2.00000 265 -0.7913 2.00000 266 -0.7754 2.00000 267 -0.7502 2.00000 268 -0.7276 2.00000 269 -0.7077 2.00000 270 -0.7022 2.00000 271 -0.6844 2.00000 272 -0.6452 2.00000 273 -0.6259 2.00000 274 -0.6227 2.00000 275 -0.6154 2.00000 276 -0.5788 2.00000 277 -0.5354 2.00000 278 -0.4757 2.00000 279 -0.3272 2.00000 280 -0.3237 2.00000 281 5.5281 0.00000 282 5.6967 0.00000 283 5.9556 0.00000 284 6.0165 0.00000 285 6.0740 0.00000 286 6.2203 0.00000 287 6.4250 0.00000 288 6.7156 0.00000 289 6.9900 0.00000 290 7.0241 0.00000 291 7.1983 0.00000 292 7.2163 0.00000 293 7.2342 0.00000 294 7.3294 0.00000 295 7.3457 0.00000 296 7.3764 0.00000 297 7.4048 0.00000 298 7.4156 0.00000 299 7.4615 0.00000 300 7.5923 0.00000 301 7.6029 0.00000 302 7.6772 0.00000 303 7.7750 0.00000 304 7.7908 0.00000 305 7.8004 0.00000 306 7.8505 0.00000 307 7.8745 0.00000 308 7.8985 0.00000 309 7.9376 0.00000 310 7.9964 0.00000 311 8.0224 0.00000 312 8.0968 0.00000 313 8.1004 0.00000 314 8.1434 0.00000 315 8.1622 0.00000 316 8.1625 0.00000 317 8.1817 0.00000 318 8.2504 0.00000 319 8.2728 0.00000 320 8.2774 0.00000 321 8.3308 0.00000 322 8.3668 0.00000 323 8.4016 0.00000 324 8.4164 0.00000 325 8.4379 0.00000 326 8.4649 0.00000 327 8.4839 0.00000 328 8.5702 0.00000 329 8.5709 0.00000 330 8.5865 0.00000 331 8.6425 0.00000 332 8.6444 0.00000 333 8.7096 0.00000 334 8.7511 0.00000 335 8.7978 0.00000 336 8.8066 0.00000 337 8.8262 0.00000 338 8.8807 0.00000 339 8.8907 0.00000 340 8.9059 0.00000 341 8.9280 0.00000 342 8.9381 0.00000 343 8.9609 0.00000 344 9.0870 0.00000 345 9.0906 0.00000 346 9.1569 0.00000 347 9.1884 0.00000 348 9.2662 0.00000 349 9.2734 0.00000 350 9.2902 0.00000 351 9.2917 0.00000 352 9.3107 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.727 0.163 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.163 -2.169 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.712 0.000 -0.000 -16.467 0.000 -0.000 -0.001 -0.001 0.000 -16.715 0.001 0.000 -16.470 0.001 -0.001 -0.002 -0.000 0.001 -16.715 -0.000 0.001 -16.469 0.000 0.000 -16.467 0.000 -0.000 -16.218 0.000 -0.000 -0.001 -0.001 0.000 -16.470 0.001 0.000 -16.221 0.001 -0.001 -0.002 -0.000 0.001 -16.469 -0.000 0.001 -16.220 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.019 -0.029 0.000 0.019 0.029 0.000 0.000 0.001 -0.001 0.001 -0.006 0.228 0.000 0.097 0.027 0.000 -0.084 -0.011 0.000 0.000 0.001 -0.001 -0.001 0.000 0.000 3.471 0.000 0.000 -1.437 0.000 0.000 0.037 0.011 0.000 0.000 0.000 -0.019 0.097 0.000 3.271 0.008 0.000 -1.278 0.004 0.000 0.000 0.036 -0.012 -0.006 -0.029 0.027 0.000 0.008 3.303 0.000 0.004 -1.300 0.000 0.000 -0.020 -0.009 -0.008 0.000 0.000 -1.437 0.000 0.000 1.415 0.000 0.000 -0.030 -0.009 0.000 0.000 0.000 0.019 -0.084 0.000 -1.278 0.004 0.000 1.295 -0.016 0.000 0.000 -0.030 0.013 0.006 0.029 -0.011 0.000 0.004 -1.300 0.000 -0.016 1.308 0.000 0.000 0.016 0.009 0.010 0.000 0.000 0.037 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.011 0.000 0.000 -0.009 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.001 0.000 0.036 -0.020 0.000 -0.030 0.016 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.012 -0.009 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.006 -0.008 0.000 0.006 0.010 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3004106 Edisp (eV): -12.77464 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.65474 1163.65474 1163.65474 Ewald -5503.97464 -8336.34242 -7279.58910 -0.00000 -0.00000 364.61408 Hartree 5769.87573 3867.91620 4339.11665 0.00003 0.00006 244.63229 E(xc) -2509.78866 -2514.13909 -2510.77896 0.00014 0.00003 1.20666 Local -8564.27183 -4032.13431 -5352.59081 0.00168 -0.00008 -588.63784 n-local -688.11123 -696.89798 -688.17918 -0.01480 -0.00056 -2.03659 augment 157.50477 170.32670 155.90517 -0.00044 -0.00008 -0.41966 Kinetic 10187.95158 10392.70709 10186.85450 0.06442 0.00146 -20.10121 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.93778 -14.98653 -13.71525 -0.00000 0.00000 0.37029 ------------------------------------------------------------------------------------- Total -1.09732 0.10438 0.67777 0.00000 0.00000 -0.37197 in kB -1.18479 0.11270 0.73180 0.00000 0.00000 -0.40162 external pressure = -0.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1483.89 direct lattice vectors reciprocal lattice vectors 19.762854664 0.000000000 -0.064352846 0.050614762 -0.062665652 0.004540438 9.881427332 7.978852623 -0.032176423 0.000000000 0.125331304 0.000000000 -0.844419545 0.000000000 9.413210280 0.000346025 0.000000000 0.106264724 length of vectors 19.762959438 12.700619300 9.451009055 0.080681185 0.125331304 0.106265287 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.161E-04 0.465E+02 0.129E+03 -.110E-10 -.471E+02 0.670E+00 0.000E+00 0.544E+00 0.604E-03 0.141E-06 0.106E-02 0.130E+03 -.161E-04 -.465E+02 -.129E+03 0.117E-10 0.471E+02 -.670E+00 0.000E+00 -.544E+00 -.604E-03 -.141E-06 -.106E-02 -.133E+03 -.634E-05 0.590E+02 0.133E+03 -.973E-12 -.590E+02 0.493E+00 0.000E+00 -.106E-01 -.106E-02 0.242E-06 -.394E-03 0.133E+03 0.634E-05 -.590E+02 -.133E+03 0.258E-11 0.590E+02 -.493E+00 0.000E+00 0.106E-01 0.106E-02 -.242E-06 0.394E-03 -.385E+02 -.770E+02 -.652E+02 0.381E+02 0.763E+02 0.658E+02 0.427E+00 0.589E+00 -.467E+00 -.734E-03 -.351E-03 -.222E-02 0.385E+02 -.770E+02 0.652E+02 -.381E+02 0.763E+02 -.658E+02 -.427E+00 0.589E+00 0.467E+00 0.734E-03 -.351E-03 0.222E-02 0.385E+02 0.770E+02 0.652E+02 -.381E+02 -.763E+02 -.658E+02 -.427E+00 -.589E+00 0.467E+00 0.734E-03 0.351E-03 0.222E-02 -.385E+02 0.770E+02 -.652E+02 0.381E+02 -.763E+02 0.658E+02 0.427E+00 -.589E+00 -.467E+00 -.734E-03 0.351E-03 -.222E-02 -.706E-12 0.895E-14 -.221E-11 0.518E-12 -.289E-12 -.228E-12 0.631E-29 0.000E+00 -.252E-28 0.939E-12 0.117E-11 0.657E-12 0.142E-13 0.112E-12 0.157E-13 0.571E-12 -.641E-13 -.288E-14 -.505E-28 0.000E+00 0.000E+00 0.352E-13 0.321E-12 -.132E-11 -.767E-13 -.176E-14 -.278E-13 -.744E-12 -.613E-13 -.173E-12 -.978E-28 0.000E+00 0.000E+00 -.366E-12 -.628E-12 -.680E-13 -.548E-12 -.380E-12 0.191E-11 -.452E-12 0.344E-12 0.449E-12 0.757E-28 0.000E+00 0.252E-28 -.469E-12 -.940E-12 0.767E-12 -.130E+01 0.150E+01 0.195E+01 0.124E+01 -.144E+01 -.226E+01 0.783E-01 -.533E-01 0.270E+00 0.389E-04 -.316E-03 0.718E-04 0.130E+01 0.150E+01 -.195E+01 -.124E+01 -.144E+01 0.226E+01 -.783E-01 -.533E-01 -.270E+00 -.389E-04 -.316E-03 -.718E-04 0.130E+01 -.150E+01 -.195E+01 -.124E+01 0.144E+01 0.226E+01 -.783E-01 0.533E-01 -.270E+00 -.389E-04 0.316E-03 -.718E-04 -.130E+01 -.150E+01 0.195E+01 0.124E+01 0.144E+01 -.226E+01 0.783E-01 0.533E-01 0.270E+00 0.389E-04 0.316E-03 0.718E-04 -.553E+02 0.856E+00 -.289E+01 0.542E+02 -.258E+01 0.351E+01 0.110E+01 0.173E+01 -.618E+00 0.203E-02 -.130E-02 0.622E-03 0.553E+02 0.856E+00 0.289E+01 -.542E+02 -.258E+01 -.351E+01 -.110E+01 0.173E+01 0.618E+00 -.203E-02 -.130E-02 -.622E-03 0.553E+02 -.856E+00 0.289E+01 -.542E+02 0.258E+01 -.351E+01 -.110E+01 -.173E+01 0.618E+00 -.203E-02 0.130E-02 -.622E-03 -.553E+02 -.856E+00 -.289E+01 0.542E+02 0.258E+01 0.351E+01 0.110E+01 -.173E+01 -.618E+00 0.203E-02 0.130E-02 0.622E-03 0.512E+02 0.452E+01 0.101E+02 -.537E+02 -.311E+01 -.102E+02 0.250E+01 -.142E+01 0.129E+00 0.283E-02 -.983E-03 -.362E-03 -.512E+02 0.452E+01 -.101E+02 0.537E+02 -.311E+01 0.102E+02 -.250E+01 -.142E+01 -.129E+00 -.283E-02 -.983E-03 0.362E-03 -.512E+02 -.452E+01 -.101E+02 0.537E+02 0.311E+01 0.102E+02 -.250E+01 0.142E+01 -.129E+00 -.283E-02 0.983E-03 0.362E-03 0.512E+02 -.452E+01 0.101E+02 -.537E+02 0.311E+01 -.102E+02 0.250E+01 0.142E+01 0.129E+00 0.283E-02 0.983E-03 -.362E-03 0.122E+02 -.662E-05 -.512E+02 -.126E+02 0.720E-11 0.515E+02 0.355E+00 0.000E+00 -.256E+00 -.533E-03 0.177E-06 0.139E-02 -.122E+02 0.662E-05 0.512E+02 0.126E+02 -.708E-11 -.515E+02 -.355E+00 0.000E+00 0.256E+00 0.533E-03 -.177E-06 -.139E-02 0.335E+02 -.694E-05 0.701E+02 -.341E+02 -.689E-11 -.705E+02 0.603E+00 0.000E+00 0.549E+00 -.517E-03 -.104E-06 -.871E-03 -.335E+02 0.694E-05 -.701E+02 0.341E+02 0.689E-11 0.705E+02 -.603E+00 0.000E+00 -.549E+00 0.517E-03 0.104E-06 0.871E-03 0.158E+02 -.769E+02 0.297E+02 -.161E+02 0.770E+02 -.300E+02 0.309E+00 -.694E-01 0.292E+00 -.626E-04 -.336E-03 0.111E-02 -.158E+02 -.769E+02 -.297E+02 0.161E+02 0.770E+02 0.300E+02 -.309E+00 -.694E-01 -.292E+00 0.628E-04 -.336E-03 -.111E-02 -.158E+02 0.769E+02 -.297E+02 0.161E+02 -.770E+02 0.300E+02 -.309E+00 0.694E-01 -.292E+00 0.626E-04 0.336E-03 -.111E-02 0.158E+02 0.769E+02 0.297E+02 -.161E+02 -.770E+02 -.300E+02 0.309E+00 0.694E-01 0.292E+00 -.628E-04 0.336E-03 0.111E-02 0.234E+02 -.215E+03 0.974E+02 -.341E+02 0.251E+03 -.117E+03 0.107E+02 -.355E+02 0.194E+02 -.869E-03 -.264E-03 -.545E-03 -.234E+02 -.215E+03 -.974E+02 0.341E+02 0.251E+03 0.117E+03 -.107E+02 -.355E+02 -.194E+02 0.868E-03 -.264E-03 0.544E-03 -.234E+02 0.215E+03 -.974E+02 0.341E+02 -.251E+03 0.117E+03 -.107E+02 0.355E+02 -.194E+02 0.869E-03 0.264E-03 0.545E-03 0.234E+02 0.215E+03 0.974E+02 -.341E+02 -.251E+03 -.117E+03 0.107E+02 0.355E+02 0.194E+02 -.868E-03 0.264E-03 -.544E-03 0.904E+01 0.229E+03 0.110E+03 -.176E+02 -.266E+03 -.131E+03 0.859E+01 0.368E+02 0.213E+02 0.142E-02 -.179E-02 0.367E-03 -.904E+01 0.229E+03 -.110E+03 0.176E+02 -.266E+03 0.131E+03 -.859E+01 0.368E+02 -.213E+02 -.142E-02 -.179E-02 -.367E-03 -.904E+01 -.229E+03 -.110E+03 0.176E+02 0.266E+03 0.131E+03 -.859E+01 -.368E+02 -.213E+02 -.142E-02 0.179E-02 -.367E-03 0.904E+01 -.229E+03 0.110E+03 -.176E+02 0.266E+03 -.131E+03 0.859E+01 -.368E+02 0.213E+02 0.142E-02 0.179E-02 0.367E-03 0.351E+02 0.448E+01 -.233E+03 -.496E+02 -.494E+01 0.274E+03 0.145E+02 0.451E+00 -.413E+02 0.277E-04 -.122E-02 -.877E-04 -.351E+02 0.448E+01 0.233E+03 0.496E+02 -.494E+01 -.274E+03 -.145E+02 0.451E+00 0.413E+02 -.280E-04 -.122E-02 0.879E-04 -.351E+02 -.448E+01 0.233E+03 0.496E+02 0.494E+01 -.274E+03 -.145E+02 -.451E+00 0.413E+02 -.277E-04 0.122E-02 0.877E-04 0.351E+02 -.448E+01 -.233E+03 -.496E+02 0.494E+01 0.274E+03 0.145E+02 -.451E+00 -.413E+02 0.280E-04 0.122E-02 -.879E-04 -.120E+02 -.199E+03 0.108E+03 0.346E+01 0.233E+03 -.126E+03 0.856E+01 -.340E+02 0.180E+02 0.154E-02 -.346E-03 0.446E-03 0.120E+02 -.199E+03 -.108E+03 -.346E+01 0.233E+03 0.126E+03 -.856E+01 -.340E+02 -.180E+02 -.154E-02 -.347E-03 -.446E-03 0.120E+02 0.199E+03 -.108E+03 -.346E+01 -.233E+03 0.126E+03 -.856E+01 0.340E+02 -.180E+02 -.154E-02 0.346E-03 -.446E-03 -.120E+02 0.199E+03 0.108E+03 0.346E+01 -.233E+03 -.126E+03 0.856E+01 0.340E+02 0.180E+02 0.154E-02 0.347E-03 0.446E-03 0.139E+02 0.196E+03 0.106E+03 -.246E+02 -.228E+03 -.123E+03 0.108E+02 0.320E+02 0.171E+02 -.123E-02 -.330E-03 -.895E-03 -.139E+02 0.196E+03 -.106E+03 0.246E+02 -.228E+03 0.123E+03 -.108E+02 0.320E+02 -.171E+02 0.123E-02 -.330E-03 0.895E-03 -.139E+02 -.196E+03 -.106E+03 0.246E+02 0.228E+03 0.123E+03 -.108E+02 -.320E+02 -.171E+02 0.123E-02 0.330E-03 0.895E-03 0.139E+02 -.196E+03 0.106E+03 -.246E+02 0.228E+03 -.123E+03 0.108E+02 -.320E+02 0.171E+02 -.123E-02 0.330E-03 -.895E-03 0.263E+02 0.139E+01 -.222E+03 -.386E+02 -.618E+00 0.261E+03 0.124E+02 -.765E+00 -.394E+02 -.158E-03 -.547E-03 0.899E-03 -.263E+02 0.139E+01 0.222E+03 0.386E+02 -.618E+00 -.261E+03 -.124E+02 -.765E+00 0.394E+02 0.159E-03 -.547E-03 -.899E-03 -.263E+02 -.139E+01 0.222E+03 0.386E+02 0.618E+00 -.261E+03 -.124E+02 0.765E+00 0.394E+02 0.158E-03 0.547E-03 -.899E-03 0.263E+02 -.139E+01 -.222E+03 -.386E+02 0.618E+00 0.261E+03 0.124E+02 0.765E+00 -.394E+02 -.159E-03 0.547E-03 0.899E-03 -.247E+03 -.479E+02 -.114E+02 0.288E+03 0.543E+02 0.150E+02 -.404E+02 -.641E+01 -.355E+01 0.157E-02 -.703E-03 -.401E-03 0.247E+03 -.479E+02 0.114E+02 -.288E+03 0.543E+02 -.150E+02 0.404E+02 -.641E+01 0.355E+01 -.157E-02 -.703E-03 0.401E-03 0.247E+03 0.479E+02 0.114E+02 -.288E+03 -.543E+02 -.150E+02 0.404E+02 0.641E+01 0.355E+01 -.157E-02 0.703E-03 0.401E-03 -.247E+03 0.479E+02 -.114E+02 0.288E+03 -.543E+02 0.150E+02 -.404E+02 0.641E+01 -.355E+01 0.157E-02 0.703E-03 -.401E-03 -.275E+03 0.189E+02 -.281E+00 0.322E+03 -.204E+02 0.901E+00 -.473E+02 0.153E+01 -.682E+00 -.289E-02 0.134E-04 -.986E-04 0.275E+03 0.189E+02 0.281E+00 -.322E+03 -.204E+02 -.901E+00 0.473E+02 0.153E+01 0.682E+00 0.289E-02 0.142E-04 0.985E-04 0.275E+03 -.189E+02 0.281E+00 -.322E+03 0.204E+02 -.901E+00 0.473E+02 -.153E+01 0.682E+00 0.289E-02 -.134E-04 0.986E-04 -.275E+03 -.189E+02 -.281E+00 0.322E+03 0.204E+02 0.901E+00 -.473E+02 -.153E+01 -.682E+00 -.289E-02 -.142E-04 -.985E-04 -.671E+01 -.179E-05 -.117E+03 -.876E+01 0.392E-12 0.855E+02 0.155E+02 0.000E+00 0.316E+02 0.178E-03 -.258E-06 -.188E-03 0.671E+01 0.179E-05 0.117E+03 0.876E+01 -.193E-11 -.855E+02 -.155E+02 0.000E+00 -.316E+02 -.178E-03 0.258E-06 0.188E-03 -.477E+00 0.563E-05 -.102E+03 -.361E+01 0.141E-11 0.693E+02 0.410E+01 0.000E+00 0.332E+02 -.501E-03 0.102E-06 -.649E-03 0.477E+00 -.563E-05 0.102E+03 0.361E+01 -.380E-11 -.693E+02 -.410E+01 0.000E+00 -.332E+02 0.501E-03 -.102E-06 0.649E-03 0.219E+02 0.517E+02 -.772E+00 -.277E+02 -.192E+02 -.818E+01 0.584E+01 -.326E+02 0.899E+01 0.437E-03 0.873E-03 -.202E-02 -.219E+02 0.517E+02 0.772E+00 0.277E+02 -.192E+02 0.818E+01 -.584E+01 -.326E+02 -.899E+01 -.438E-03 0.873E-03 0.202E-02 -.219E+02 -.517E+02 0.772E+00 0.277E+02 0.192E+02 0.818E+01 -.584E+01 0.326E+02 -.899E+01 -.437E-03 -.873E-03 0.202E-02 0.219E+02 -.517E+02 -.772E+00 -.277E+02 0.192E+02 -.818E+01 0.584E+01 0.326E+02 0.899E+01 0.438E-03 -.873E-03 -.202E-02 0.192E+02 -.110E+03 0.135E+03 -.560E+02 0.104E+03 -.151E+03 0.368E+02 0.607E+01 0.159E+02 -.240E-03 -.809E-03 -.102E-02 -.192E+02 -.110E+03 -.135E+03 0.560E+02 0.104E+03 0.151E+03 -.368E+02 0.607E+01 -.159E+02 0.240E-03 -.809E-03 0.102E-02 -.192E+02 0.110E+03 -.135E+03 0.560E+02 -.104E+03 0.151E+03 -.368E+02 -.607E+01 -.159E+02 0.240E-03 0.809E-03 0.102E-02 0.192E+02 0.110E+03 0.135E+03 -.560E+02 -.104E+03 -.151E+03 0.368E+02 -.607E+01 0.159E+02 -.240E-03 0.809E-03 -.102E-02 0.243E+02 0.108E+03 0.966E+02 -.607E+02 -.954E+02 -.975E+02 0.364E+02 -.128E+02 0.858E+00 -.939E-03 0.396E-03 0.180E-03 -.243E+02 0.108E+03 -.966E+02 0.607E+02 -.954E+02 0.975E+02 -.364E+02 -.128E+02 -.858E+00 0.939E-03 0.396E-03 -.179E-03 -.243E+02 -.108E+03 -.966E+02 0.607E+02 0.954E+02 0.975E+02 -.364E+02 0.128E+02 -.858E+00 0.939E-03 -.396E-03 -.180E-03 0.243E+02 -.108E+03 0.966E+02 -.607E+02 0.954E+02 -.975E+02 0.364E+02 0.128E+02 0.858E+00 -.939E-03 -.396E-03 0.179E-03 -.211E+02 0.338E+02 -.265E+02 0.433E+02 -.123E+02 0.387E+02 -.222E+02 -.215E+02 -.122E+02 -.994E-04 0.880E-03 0.997E-03 0.211E+02 0.338E+02 0.265E+02 -.433E+02 -.123E+02 -.387E+02 0.222E+02 -.215E+02 0.122E+02 0.989E-04 0.880E-03 -.998E-03 0.211E+02 -.338E+02 0.265E+02 -.433E+02 0.123E+02 -.387E+02 0.222E+02 0.215E+02 0.122E+02 0.994E-04 -.880E-03 -.997E-03 -.211E+02 -.338E+02 -.265E+02 0.433E+02 0.123E+02 0.387E+02 -.222E+02 0.215E+02 -.122E+02 -.989E-04 -.880E-03 0.998E-03 0.304E+02 0.145E-04 -.517E+02 -.582E+02 0.299E-11 0.287E+02 0.278E+02 0.000E+00 0.229E+02 0.150E-03 0.262E-07 -.884E-03 -.304E+02 -.145E-04 0.517E+02 0.582E+02 -.342E-11 -.287E+02 -.278E+02 0.000E+00 -.229E+02 -.150E-03 -.262E-07 0.884E-03 -.734E+02 0.483E-05 -.322E+02 0.812E+02 0.207E-12 0.334E+02 -.788E+01 0.000E+00 -.104E+01 -.230E-03 -.337E-07 0.979E-04 0.734E+02 -.483E-05 0.322E+02 -.812E+02 -.386E-12 -.334E+02 0.788E+01 0.000E+00 0.104E+01 0.230E-03 0.337E-07 -.979E-04 0.292E+02 -.539E-06 -.927E+02 -.328E+02 0.145E-12 0.100E+03 0.372E+01 0.000E+00 -.755E+01 0.211E-03 -.117E-07 -.190E-04 -.292E+02 0.539E-06 0.927E+02 0.328E+02 -.278E-12 -.100E+03 -.372E+01 0.000E+00 0.755E+01 -.211E-03 0.117E-07 0.190E-04 -.533E+02 -.143E-05 -.375E+02 0.601E+02 0.520E-12 0.404E+02 -.673E+01 0.000E+00 -.288E+01 0.296E-03 0.260E-07 -.186E-04 0.533E+02 0.143E-05 0.375E+02 -.601E+02 -.841E-12 -.404E+02 0.673E+01 0.000E+00 0.288E+01 -.296E-03 -.260E-07 0.186E-04 0.481E+02 0.169E-05 -.881E+02 -.533E+02 0.169E-12 0.949E+02 0.517E+01 0.000E+00 -.669E+01 -.509E-04 -.526E-08 0.109E-03 -.481E+02 -.169E-05 0.881E+02 0.533E+02 -.511E-12 -.949E+02 -.517E+01 0.000E+00 0.669E+01 0.509E-04 0.526E-08 -.109E-03 -.355E+02 0.284E+02 -.483E+02 0.399E+02 -.305E+02 0.535E+02 -.437E+01 0.203E+01 -.516E+01 -.726E-04 0.967E-04 -.394E-03 0.355E+02 0.284E+02 0.483E+02 -.399E+02 -.305E+02 -.535E+02 0.437E+01 0.203E+01 0.516E+01 0.726E-04 0.967E-04 0.394E-03 0.355E+02 -.284E+02 0.483E+02 -.399E+02 0.305E+02 -.535E+02 0.437E+01 -.203E+01 0.516E+01 0.726E-04 -.967E-04 0.394E-03 -.355E+02 -.284E+02 -.483E+02 0.399E+02 0.305E+02 0.535E+02 -.437E+01 -.203E+01 -.516E+01 -.726E-04 -.967E-04 -.394E-03 0.387E+02 0.650E+02 0.220E+02 -.427E+02 -.710E+02 -.241E+02 0.401E+01 0.605E+01 0.213E+01 0.603E-04 0.219E-03 -.245E-03 -.387E+02 0.650E+02 -.220E+02 0.427E+02 -.710E+02 0.241E+02 -.401E+01 0.605E+01 -.213E+01 -.604E-04 0.219E-03 0.245E-03 -.387E+02 -.650E+02 -.220E+02 0.427E+02 0.710E+02 0.241E+02 -.401E+01 -.605E+01 -.213E+01 -.603E-04 -.219E-03 0.245E-03 0.387E+02 -.650E+02 0.220E+02 -.427E+02 0.710E+02 -.241E+02 0.401E+01 -.605E+01 0.213E+01 0.604E-04 -.219E-03 -.245E-03 -.618E+02 -.170E+02 0.479E+02 0.687E+02 0.163E+02 -.519E+02 -.682E+01 0.688E+00 0.404E+01 -.169E-03 -.151E-03 -.850E-04 0.618E+02 -.170E+02 -.479E+02 -.687E+02 0.163E+02 0.519E+02 0.682E+01 0.688E+00 -.404E+01 0.168E-03 -.151E-03 0.850E-04 0.618E+02 0.170E+02 -.479E+02 -.687E+02 -.163E+02 0.519E+02 0.682E+01 -.688E+00 -.404E+01 0.169E-03 0.151E-03 0.850E-04 -.618E+02 0.170E+02 0.479E+02 0.687E+02 -.163E+02 -.519E+02 -.682E+01 -.688E+00 0.404E+01 -.168E-03 0.151E-03 -.850E-04 -.243E+02 -.469E+02 -.246E+02 0.262E+02 0.505E+02 0.314E+02 -.181E+01 -.368E+01 -.674E+01 0.488E-04 -.128E-03 -.104E-03 0.243E+02 -.469E+02 0.246E+02 -.262E+02 0.505E+02 -.314E+02 0.181E+01 -.368E+01 0.674E+01 -.488E-04 -.128E-03 0.104E-03 0.243E+02 0.469E+02 0.246E+02 -.262E+02 -.505E+02 -.314E+02 0.181E+01 0.368E+01 0.674E+01 -.488E-04 0.128E-03 0.104E-03 -.243E+02 0.469E+02 -.246E+02 0.262E+02 -.505E+02 0.314E+02 -.181E+01 0.368E+01 -.674E+01 0.488E-04 0.128E-03 -.104E-03 -.493E+02 0.256E+02 0.649E+02 0.545E+02 -.256E+02 -.715E+02 -.526E+01 0.300E-01 0.652E+01 -.481E-04 0.127E-04 -.132E-03 0.493E+02 0.256E+02 -.649E+02 -.545E+02 -.256E+02 0.715E+02 0.526E+01 0.300E-01 -.652E+01 0.481E-04 0.127E-04 0.132E-03 0.493E+02 -.256E+02 -.649E+02 -.545E+02 0.256E+02 0.715E+02 0.526E+01 -.300E-01 -.652E+01 0.481E-04 -.127E-04 0.132E-03 -.493E+02 -.256E+02 0.649E+02 0.545E+02 0.256E+02 -.715E+02 -.526E+01 -.300E-01 0.652E+01 -.481E-04 -.127E-04 -.132E-03 -.327E+02 0.545E+02 -.237E+02 0.358E+02 -.589E+02 0.297E+02 -.301E+01 0.445E+01 -.601E+01 -.170E-03 0.533E-05 0.178E-03 0.327E+02 0.545E+02 0.237E+02 -.358E+02 -.589E+02 -.297E+02 0.301E+01 0.445E+01 0.601E+01 0.170E-03 0.528E-05 -.178E-03 0.327E+02 -.545E+02 0.237E+02 -.358E+02 0.589E+02 -.297E+02 0.301E+01 -.445E+01 0.601E+01 0.170E-03 -.533E-05 -.178E-03 -.327E+02 -.545E+02 -.237E+02 0.358E+02 0.589E+02 0.297E+02 -.301E+01 -.445E+01 -.601E+01 -.170E-03 -.528E-05 0.178E-03 -.430E+00 0.808E+02 -.380E+01 0.880E+00 -.886E+02 0.327E+01 -.479E+00 0.770E+01 0.493E+00 -.630E-04 0.112E-03 0.180E-03 0.430E+00 0.808E+02 0.380E+01 -.880E+00 -.886E+02 -.327E+01 0.479E+00 0.770E+01 -.493E+00 0.630E-04 0.112E-03 -.180E-03 0.430E+00 -.808E+02 0.380E+01 -.880E+00 0.886E+02 -.327E+01 0.479E+00 -.770E+01 -.493E+00 0.630E-04 -.112E-03 -.180E-03 -.430E+00 -.808E+02 -.380E+01 0.880E+00 0.886E+02 0.327E+01 -.479E+00 -.770E+01 0.493E+00 -.630E-04 -.112E-03 0.180E-03 0.445E+02 -.131E+02 0.218E+02 -.512E+02 0.150E+02 -.256E+02 0.669E+01 -.197E+01 0.378E+01 -.160E-04 0.119E-04 0.195E-03 -.445E+02 -.131E+02 -.218E+02 0.512E+02 0.150E+02 0.256E+02 -.669E+01 -.197E+01 -.378E+01 0.160E-04 0.119E-04 -.195E-03 -.445E+02 0.131E+02 -.218E+02 0.512E+02 -.150E+02 0.256E+02 -.669E+01 0.197E+01 -.378E+01 0.160E-04 -.119E-04 -.195E-03 0.445E+02 0.131E+02 0.218E+02 -.512E+02 -.150E+02 -.256E+02 0.669E+01 0.197E+01 0.378E+01 -.160E-04 -.119E-04 0.195E-03 -.597E+02 0.533E-05 0.148E+02 0.668E+02 -.411E-12 -.172E+02 -.704E+01 0.000E+00 0.237E+01 -.146E-03 0.251E-07 -.149E-03 0.597E+02 -.533E-05 -.148E+02 -.668E+02 0.371E-12 0.172E+02 0.704E+01 0.000E+00 -.237E+01 0.146E-03 -.250E-07 0.149E-03 0.132E+02 0.117E-05 -.795E+02 -.136E+02 0.319E-12 0.877E+02 0.475E+00 0.000E+00 -.811E+01 -.383E-04 -.105E-07 -.140E-03 -.132E+02 -.117E-05 0.795E+02 0.136E+02 0.415E-12 -.877E+02 -.475E+00 0.000E+00 0.811E+01 0.383E-04 0.105E-07 0.140E-03 ----------------------------------------------------------------------------------------------- -.157E-09 -.710E-10 0.133E-10 0.249E-12 -.124E-11 -.796E-12 0.272E-14 -.284E-13 0.888E-14 0.148E-10 -.283E-10 0.559E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40340 0.00000 3.91787 0.013747 0.000000 0.022208 5.51504 0.00000 5.43099 -0.013747 0.000000 -0.022208 2.97903 0.00000 8.70318 0.010776 0.000000 -0.010795 15.93941 0.00000 0.64568 -0.010776 0.000000 0.010795 22.88923 4.96911 7.84400 0.012688 -0.027368 0.014868 15.79206 4.96911 1.44050 -0.012688 -0.027368 -0.014868 5.91063 3.00974 1.47268 -0.012688 0.027368 -0.014868 13.00781 3.00974 7.87618 0.012688 0.027368 0.014868 9.45922 0.00000 4.67443 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51850 3.98943 4.69052 0.000000 0.000000 -0.000000 14.39993 3.98943 4.65834 0.000000 0.000000 -0.000000 19.57900 4.00547 2.25865 0.005605 -0.022194 -0.034039 19.10229 4.00547 7.02586 -0.005605 -0.022194 0.034039 9.22086 3.97338 7.05803 -0.005605 0.022194 0.034039 9.69757 3.97338 2.29082 0.005605 0.022194 -0.034039 21.22943 5.27189 4.77435 0.020024 -0.007575 0.020913 17.45186 5.27189 4.51016 -0.020024 -0.007575 -0.020913 7.57043 2.70697 4.54233 -0.020024 0.007575 -0.020913 11.34800 2.70697 4.80653 0.020024 0.007575 0.020913 16.98667 2.73199 9.24682 0.026049 -0.017260 0.012718 21.69462 2.73199 0.03769 -0.026049 -0.017260 -0.012718 11.81319 5.24686 0.06986 -0.026049 0.017260 -0.012718 7.10525 5.24686 9.27899 0.026049 0.017260 0.012718 3.93321 0.00000 2.50868 -0.026331 0.000000 0.003945 14.98522 0.00000 6.84018 0.026331 0.000000 -0.003945 2.22954 0.00000 5.60919 0.001131 0.000000 0.030052 16.68890 0.00000 3.73967 -0.001131 0.000000 -0.030052 23.30042 6.18408 1.23839 -0.016360 -0.003297 -0.000460 15.38087 6.18408 8.04612 0.016360 -0.003297 0.000460 5.49944 1.79477 8.07829 0.016360 0.003297 0.000460 13.41899 1.79477 1.27056 -0.016360 0.003297 -0.000460 20.36901 3.85900 8.60758 0.054965 0.008082 -0.009842 18.31228 3.85900 0.67692 -0.054965 0.008082 0.009842 8.43085 4.11985 0.70910 -0.054965 -0.008082 0.009842 10.48758 4.11985 8.63976 0.054965 -0.008082 -0.009842 20.82031 4.13761 3.91616 -0.010936 0.034749 -0.039405 17.86098 4.13761 5.36835 0.010936 0.034749 0.039405 7.97955 3.84124 5.40052 0.010936 -0.034749 0.039405 10.93889 3.84124 3.94833 -0.010936 -0.034749 -0.039405 20.64482 5.12135 6.12037 0.037458 0.005188 0.026804 18.03647 5.12135 3.16414 -0.037458 0.005188 -0.026804 8.15504 2.85750 3.19631 -0.037458 -0.005188 -0.026804 10.76340 2.85750 6.15254 0.037458 -0.005188 0.026804 20.78755 6.56771 4.15448 0.000758 -0.035307 -0.009895 17.89374 6.56771 5.13002 -0.000758 -0.035307 0.009895 8.01232 1.41114 5.16220 -0.000758 0.035307 0.009895 10.90612 1.41114 4.18666 0.000758 0.035307 -0.009895 20.32867 1.44216 8.86133 0.003423 -0.014303 0.005446 18.35262 1.44216 0.42318 -0.003423 -0.014303 -0.005446 8.47119 6.53669 0.45536 -0.003423 0.014303 -0.005446 10.44725 6.53669 8.89350 0.003423 0.014303 0.005446 21.16824 2.91580 1.42131 -0.012890 -0.005944 0.002480 17.51305 2.91580 7.86320 0.012890 -0.005944 -0.002480 7.63162 5.06305 7.89537 0.012890 0.005944 -0.002480 11.28682 5.06305 1.45349 -0.012890 0.005944 0.002480 22.71624 5.34284 4.87449 -0.000494 0.010840 0.055815 15.96505 5.34284 4.41002 0.000494 0.010840 -0.055815 6.08362 2.63602 4.44219 0.000494 -0.010840 -0.055815 12.83481 2.63602 4.90667 -0.000494 -0.010840 0.055815 3.40152 2.68057 0.11006 -0.037903 0.016684 -0.030849 15.51691 2.68057 9.23879 0.037903 0.016684 0.030849 25.39834 5.29829 9.20662 0.037903 -0.016684 0.030849 13.28295 5.29829 0.07789 -0.037903 -0.016684 -0.030849 0.75406 0.00000 1.94931 -0.014596 0.000000 -0.054129 18.16438 0.00000 7.39954 0.014596 0.000000 0.054129 9.98967 0.00000 6.62012 0.012921 0.000000 0.035485 8.92876 0.00000 2.72873 -0.012921 0.000000 -0.035485 3.56882 2.73250 6.04136 0.012428 0.004688 0.004585 15.34962 2.73250 3.30750 -0.012428 0.004688 -0.004585 25.23104 5.24636 3.27533 -0.012428 -0.004688 -0.004585 13.45025 5.24636 6.00918 0.012428 -0.004688 0.004585 20.29388 5.80327 1.50738 -0.004995 0.006744 0.038955 18.38741 5.80327 7.77712 0.004995 0.006744 -0.038955 8.50598 2.17558 7.80930 0.004995 -0.006744 -0.038955 10.41246 2.17558 1.53956 -0.004995 -0.006744 0.038955 19.79203 2.23328 6.20182 -0.010182 -0.028416 -0.015126 18.88926 2.23328 3.08268 0.010182 -0.028416 0.015126 9.00784 5.74557 3.11486 0.010182 0.028416 0.015126 9.91060 5.74557 6.23400 -0.010182 0.028416 -0.015126 3.62972 3.00010 3.14113 0.001344 -0.003418 0.024165 15.28872 3.00010 6.20773 -0.001344 -0.003418 -0.024165 25.17015 4.97875 6.17555 -0.001344 0.003418 -0.024165 13.51114 4.97875 3.10895 0.001344 0.003418 0.024165 12.21377 0.00000 7.94119 0.010351 0.000000 0.001304 6.70467 0.00000 1.40766 -0.010351 0.000000 -0.001304 1.72847 0.00000 2.09571 -0.114524 0.000000 0.084224 17.18996 0.00000 7.25315 0.114524 0.000000 -0.084224 0.33603 0.00000 2.82826 0.076516 0.000000 -0.050873 18.58241 0.00000 6.52060 -0.076516 0.000000 0.050873 10.90220 0.00000 7.02688 0.041618 0.000000 0.020009 8.01624 0.00000 2.32198 -0.041618 0.000000 -0.020009 9.39888 0.00000 7.39037 -0.054140 0.000000 0.014603 9.51956 0.00000 1.95849 0.054140 0.000000 -0.014603 4.18672 2.42008 6.77059 0.011000 0.006149 0.017513 14.73171 2.42008 2.57827 -0.011000 0.006149 -0.017513 24.61314 5.55877 2.54609 -0.011000 -0.006149 -0.017513 14.06815 5.55877 6.73841 0.011000 -0.006149 0.017513 3.05567 1.92530 5.77138 0.042109 0.023552 0.027309 15.86276 1.92530 3.57748 -0.042109 0.023552 -0.027309 25.74419 6.05355 3.54530 -0.042109 -0.023552 -0.027309 12.93710 6.05355 5.73921 0.042109 -0.023552 0.027309 21.15133 5.72133 1.02638 -0.025825 0.000160 0.040846 17.52996 5.72133 8.25812 0.025825 0.000160 -0.040846 7.64853 2.25752 8.29030 0.025825 -0.000160 -0.040846 11.26990 2.25752 1.05856 -0.025825 -0.000160 0.040846 20.54177 6.26016 2.34765 0.020366 -0.009920 0.015824 18.13952 6.26016 6.93685 -0.020366 -0.009920 -0.015824 8.25810 1.71869 6.96903 -0.020366 0.009920 -0.015824 10.66034 1.71869 2.37983 0.020366 0.009920 0.015824 20.42279 2.22348 5.45788 -0.029826 0.027711 -0.011332 18.25850 2.22348 3.82662 0.029826 0.027711 0.011332 8.37707 5.75537 3.85880 0.029826 -0.027711 0.011332 10.54137 5.75537 5.49006 -0.029826 -0.027711 -0.011332 20.18273 1.68915 6.92317 -0.003018 0.014083 -0.003360 18.49856 1.68915 2.36133 0.003018 0.014083 0.003360 8.61713 6.28970 2.39351 0.003018 -0.014083 0.003360 10.30130 6.28970 6.95535 -0.003018 -0.014083 -0.003360 3.68283 2.01440 3.07237 -0.002101 0.004282 -0.020888 15.23560 2.01440 6.27649 0.002101 0.004282 0.020888 25.11703 5.96445 6.24431 0.002101 -0.004282 0.020888 13.56426 5.96445 3.04019 -0.002101 -0.004282 -0.020888 22.55678 3.23289 2.60410 -0.011839 -0.043610 0.009148 16.12451 3.23289 6.68040 0.011839 -0.043610 -0.009148 6.24308 4.74596 6.71258 0.011839 0.043610 -0.009148 12.67536 4.74596 2.63628 -0.011839 0.043610 0.009148 13.16451 0.00000 7.65230 0.015808 0.000000 0.014578 5.75393 0.00000 1.69656 -0.015808 0.000000 -0.014578 12.18136 0.00000 8.92227 0.047436 0.000000 -0.003684 6.73707 0.00000 0.42658 -0.047436 0.000000 0.003684 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1432902528 eV energy without entropy= -689.1432902528 energy(sigma->0) = -689.14329025 d Force = 0.1976134E-02[ 0.178E-02, 0.217E-02] d Energy = 0.2115784E-02-0.140E-03 d Force =-0.1750050E+01[-0.175E+01,-0.175E+01] d Ewald =-0.1381061E+01-0.369E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002116 1 .order -0.002117 -0.002333 -0.001901 (g-gl).g = 0.446E-02 g.g = 0.168E-01 gl.gl = 0.405E-01 g(Force) = 0.156E-01 g(Stress)= 0.117E-02 ortho = 0.242E-03 gamma = 0.11004 trial = 0.13865 opt step = 0.55458 (harmonic = 0.75001) maximal distance =0.00526392 next E = -689.147484 (d E = -0.00631) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9288416E-03 (-0.3908289E-01) number of electron 559.9999908 magnetization augmentation part 35.1111235 magnetization free energy = -0.676369584035E+03 energy without entropy= -0.676369584035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.6420824E-03 (-0.9730784E-03) number of electron 559.9999908 magnetization augmentation part 35.1166582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0748 1.0748 free energy = -0.676370226118E+03 energy without entropy= -0.676370226118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1228860E-03 (-0.4186767E-04) number of electron 559.9999908 magnetization augmentation part 35.1189124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4354 1.1191 1.7517 free energy = -0.676370103232E+03 energy without entropy= -0.676370103232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2294792E-04 (-0.1454705E-04) number of electron 559.9999908 magnetization augmentation part 35.1184102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4313 2.3396 0.9772 0.9772 free energy = -0.676370080284E+03 energy without entropy= -0.676370080284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.3261084E-07 (-0.2000887E-05) number of electron 559.9999908 magnetization augmentation part 35.1184102 magnetization free energy = -0.676370080251E+03 energy without entropy= -0.676370080251E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2095 2 -35.2095 3 -34.9060 4 -34.9060 5 -34.7986 6 -34.7986 7 -34.7986 8 -34.7986 9 -38.8290 10 -38.9935 11 -38.8225 12 -38.8225 13 -38.8131 14 -38.8131 15 -38.8131 16 -38.8131 17 -94.9820 18 -94.9820 19 -94.9820 20 -94.9820 21 -94.6839 22 -94.6839 23 -94.6839 24 -94.6839 25 -93.7221 26 -93.7221 27 -93.2044 28 -93.2044 29 -93.0407 30 -93.0407 31 -93.0407 32 -93.0407 33 -74.2743 34 -74.2743 35 -74.2743 36 -74.2743 37 -74.4979 38 -74.4979 39 -74.4979 40 -74.4979 41 -74.4620 42 -74.4620 43 -74.4620 44 -74.4620 45 -74.6516 46 -74.6516 47 -74.6516 48 -74.6516 49 -74.4296 50 -74.4296 51 -74.4296 52 -74.4296 53 -74.3391 54 -74.3391 55 -74.3391 56 -74.3391 57 -74.5778 58 -74.5778 59 -74.5778 60 -74.5778 61 -74.0159 62 -74.0159 63 -74.0159 64 -74.0159 65 -74.9983 66 -74.9983 67 -74.6601 68 -74.6601 69 -74.9095 70 -74.9095 71 -74.9095 72 -74.9095 73 -74.7487 74 -74.7487 75 -74.7487 76 -74.7487 77 -75.1570 78 -75.1570 79 -75.1570 80 -75.1570 81 -74.9567 82 -74.9567 83 -74.9567 84 -74.9567 85 -74.9179 86 -74.9179 87 -38.5260 88 -38.5260 89 -38.8880 90 -38.8880 91 -37.8125 92 -37.8125 93 -38.7688 94 -38.7688 95 -38.0633 96 -38.0633 97 -38.0633 98 -38.0633 99 -38.3735 100 -38.3734 101 -38.3735 102 -38.3734 103 -38.2009 104 -38.2009 105 -38.2009 106 -38.2009 107 -38.3583 108 -38.3582 109 -38.3583 110 -38.3582 111 -38.8804 112 -38.8803 113 -38.8804 114 -38.8803 115 -38.6489 116 -38.6490 117 -38.6489 118 -38.6490 119 -38.4587 120 -38.4586 121 -38.4587 122 -38.4586 123 -38.2597 124 -38.2596 125 -38.2597 126 -38.2596 127 -38.3933 128 -38.3933 129 -38.5667 130 -38.5667 E-fermi : 0.0032 XC(G=0): -8.6862 alpha+bet : -7.9413 Fermi energy: 0.0032498709 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9357 2.00000 2 -27.9357 2.00000 3 -27.6477 2.00000 4 -27.6477 2.00000 5 -27.5356 2.00000 6 -27.5355 2.00000 7 -27.5302 2.00000 8 -27.5301 2.00000 9 -23.4444 2.00000 10 -23.4348 2.00000 11 -23.3758 2.00000 12 -23.3725 2.00000 13 -23.1203 2.00000 14 -23.1147 2.00000 15 -23.0600 2.00000 16 -23.0552 2.00000 17 -19.9229 2.00000 18 -19.8820 2.00000 19 -19.8788 2.00000 20 -19.8347 2.00000 21 -19.7879 2.00000 22 -19.7637 2.00000 23 -19.7382 2.00000 24 -19.7359 2.00000 25 -19.6532 2.00000 26 -19.6476 2.00000 27 -19.6458 2.00000 28 -19.6289 2.00000 29 -19.5589 2.00000 30 -19.5507 2.00000 31 -19.5498 2.00000 32 -19.5437 2.00000 33 -19.5244 2.00000 34 -19.5201 2.00000 35 -19.4816 2.00000 36 -19.4736 2.00000 37 -19.2897 2.00000 38 -19.2528 2.00000 39 -19.2075 2.00000 40 -19.2049 2.00000 41 -19.2033 2.00000 42 -19.1865 2.00000 43 -19.1721 2.00000 44 -19.1676 2.00000 45 -19.1525 2.00000 46 -19.1418 2.00000 47 -19.1028 2.00000 48 -19.0857 2.00000 49 -19.0840 2.00000 50 -19.0357 2.00000 51 -18.9642 2.00000 52 -18.9253 2.00000 53 -18.9226 2.00000 54 -18.9111 2.00000 55 -18.8783 2.00000 56 -18.8662 2.00000 57 -18.8608 2.00000 58 -18.8594 2.00000 59 -18.8176 2.00000 60 -18.7985 2.00000 61 -18.7632 2.00000 62 -18.7383 2.00000 63 -13.3917 2.00000 64 -13.3900 2.00000 65 -12.8270 2.00000 66 -12.8204 2.00000 67 -12.7872 2.00000 68 -12.7832 2.00000 69 -12.6774 2.00000 70 -12.6749 2.00000 71 -11.4553 2.00000 72 -11.4552 2.00000 73 -11.4414 2.00000 74 -11.4389 2.00000 75 -11.4093 2.00000 76 -11.4092 2.00000 77 -11.1854 2.00000 78 -11.1826 2.00000 79 -11.1597 2.00000 80 -11.1542 2.00000 81 -11.1460 2.00000 82 -11.1450 2.00000 83 -11.1142 2.00000 84 -11.1048 2.00000 85 -11.0884 2.00000 86 -11.0817 2.00000 87 -11.0536 2.00000 88 -11.0509 2.00000 89 -11.0350 2.00000 90 -11.0286 2.00000 91 -11.0275 2.00000 92 -11.0258 2.00000 93 -11.0163 2.00000 94 -11.0141 2.00000 95 -9.4468 2.00000 96 -9.2703 2.00000 97 -9.2443 2.00000 98 -9.0668 2.00000 99 -9.0619 2.00000 100 -8.8178 2.00000 101 -8.8143 2.00000 102 -8.6596 2.00000 103 -7.9992 2.00000 104 -7.8258 2.00000 105 -7.8226 2.00000 106 -7.7129 2.00000 107 -7.6873 2.00000 108 -7.6721 2.00000 109 -7.6347 2.00000 110 -7.5988 2.00000 111 -7.5948 2.00000 112 -7.5005 2.00000 113 -7.4924 2.00000 114 -7.4526 2.00000 115 -7.4399 2.00000 116 -7.4342 2.00000 117 -7.3859 2.00000 118 -7.3491 2.00000 119 -7.3066 2.00000 120 -7.2885 2.00000 121 -7.2825 2.00000 122 -7.2242 2.00000 123 -7.1770 2.00000 124 -7.0579 2.00000 125 -7.0073 2.00000 126 -6.9749 2.00000 127 -6.9652 2.00000 128 -6.8612 2.00000 129 -6.7676 2.00000 130 -6.7431 2.00000 131 -6.6428 2.00000 132 -6.6413 2.00000 133 -6.6180 2.00000 134 -6.5776 2.00000 135 -6.5547 2.00000 136 -6.4917 2.00000 137 -6.3690 2.00000 138 -6.3471 2.00000 139 -6.3468 2.00000 140 -6.2161 2.00000 141 -6.2151 2.00000 142 -6.1848 2.00000 143 -6.0734 2.00000 144 -6.0665 2.00000 145 -5.9282 2.00000 146 -5.9276 2.00000 147 -5.7339 2.00000 148 -5.6941 2.00000 149 -5.3385 2.00000 150 -5.2814 2.00000 151 -5.1876 2.00000 152 -5.1762 2.00000 153 -4.9206 2.00000 154 -4.8452 2.00000 155 -4.8215 2.00000 156 -4.8214 2.00000 157 -4.7349 2.00000 158 -4.6464 2.00000 159 -4.5667 2.00000 160 -4.5566 2.00000 161 -4.5419 2.00000 162 -4.4500 2.00000 163 -4.4242 2.00000 164 -4.3703 2.00000 165 -4.3162 2.00000 166 -4.2835 2.00000 167 -4.1195 2.00000 168 -4.1032 2.00000 169 -3.7990 2.00000 170 -3.7464 2.00000 171 -3.7289 2.00000 172 -3.6768 2.00000 173 -3.6330 2.00000 174 -3.5899 2.00000 175 -3.5169 2.00000 176 -3.4927 2.00000 177 -3.4494 2.00000 178 -3.4438 2.00000 179 -3.4007 2.00000 180 -3.3451 2.00000 181 -3.2624 2.00000 182 -3.2452 2.00000 183 -3.2396 2.00000 184 -3.2343 2.00000 185 -3.1921 2.00000 186 -3.1686 2.00000 187 -3.1628 2.00000 188 -3.1198 2.00000 189 -3.1143 2.00000 190 -3.0884 2.00000 191 -3.0450 2.00000 192 -2.9807 2.00000 193 -2.9564 2.00000 194 -2.9491 2.00000 195 -2.8967 2.00000 196 -2.8436 2.00000 197 -2.8261 2.00000 198 -2.8178 2.00000 199 -2.8083 2.00000 200 -2.7408 2.00000 201 -2.7365 2.00000 202 -2.6674 2.00000 203 -2.5780 2.00000 204 -2.5665 2.00000 205 -2.5462 2.00000 206 -2.5270 2.00000 207 -2.5120 2.00000 208 -2.4848 2.00000 209 -2.3980 2.00000 210 -2.3785 2.00000 211 -2.3143 2.00000 212 -2.2650 2.00000 213 -2.2448 2.00000 214 -2.2220 2.00000 215 -2.1840 2.00000 216 -2.1566 2.00000 217 -2.1236 2.00000 218 -2.1185 2.00000 219 -2.0245 2.00000 220 -2.0011 2.00000 221 -1.9816 2.00000 222 -1.9599 2.00000 223 -1.8910 2.00000 224 -1.7755 2.00000 225 -1.7586 2.00000 226 -1.7535 2.00000 227 -1.7203 2.00000 228 -1.6986 2.00000 229 -1.5831 2.00000 230 -1.5748 2.00000 231 -1.5171 2.00000 232 -1.5143 2.00000 233 -1.4777 2.00000 234 -1.4700 2.00000 235 -1.3724 2.00000 236 -1.3586 2.00000 237 -1.3011 2.00000 238 -1.2750 2.00000 239 -1.2576 2.00000 240 -1.1919 2.00000 241 -1.1814 2.00000 242 -1.1636 2.00000 243 -1.1555 2.00000 244 -1.1448 2.00000 245 -1.1222 2.00000 246 -1.0801 2.00000 247 -1.0747 2.00000 248 -1.0451 2.00000 249 -1.0279 2.00000 250 -1.0210 2.00000 251 -1.0193 2.00000 252 -0.9579 2.00000 253 -0.9455 2.00000 254 -0.9402 2.00000 255 -0.9296 2.00000 256 -0.8973 2.00000 257 -0.8880 2.00000 258 -0.8763 2.00000 259 -0.8705 2.00000 260 -0.8623 2.00000 261 -0.8320 2.00000 262 -0.8254 2.00000 263 -0.8114 2.00000 264 -0.8082 2.00000 265 -0.7835 2.00000 266 -0.7670 2.00000 267 -0.7319 2.00000 268 -0.7094 2.00000 269 -0.7028 2.00000 270 -0.6808 2.00000 271 -0.6323 2.00000 272 -0.6243 2.00000 273 -0.6173 2.00000 274 -0.6094 2.00000 275 -0.5541 2.00000 276 -0.5403 2.00000 277 -0.5320 2.00000 278 -0.5286 2.00000 279 -0.3300 2.00000 280 -0.3166 2.00000 281 4.6761 0.00000 282 5.7935 0.00000 283 6.0184 0.00000 284 6.3551 0.00000 285 6.4430 0.00000 286 6.6199 0.00000 287 6.6545 0.00000 288 6.7279 0.00000 289 6.8708 0.00000 290 6.9407 0.00000 291 7.0747 0.00000 292 7.1165 0.00000 293 7.1567 0.00000 294 7.2303 0.00000 295 7.3113 0.00000 296 7.3389 0.00000 297 7.3839 0.00000 298 7.4839 0.00000 299 7.5832 0.00000 300 7.6677 0.00000 301 7.7003 0.00000 302 7.7049 0.00000 303 7.7630 0.00000 304 7.7808 0.00000 305 7.8143 0.00000 306 7.8580 0.00000 307 7.8617 0.00000 308 7.9143 0.00000 309 7.9371 0.00000 310 8.0258 0.00000 311 8.0547 0.00000 312 8.0761 0.00000 313 8.1077 0.00000 314 8.1149 0.00000 315 8.1677 0.00000 316 8.1722 0.00000 317 8.2098 0.00000 318 8.2108 0.00000 319 8.2430 0.00000 320 8.2769 0.00000 321 8.2819 0.00000 322 8.3031 0.00000 323 8.3592 0.00000 324 8.4447 0.00000 325 8.4534 0.00000 326 8.4634 0.00000 327 8.5130 0.00000 328 8.5312 0.00000 329 8.5571 0.00000 330 8.6381 0.00000 331 8.6966 0.00000 332 8.6985 0.00000 333 8.7312 0.00000 334 8.7329 0.00000 335 8.7371 0.00000 336 8.7874 0.00000 337 8.8041 0.00000 338 8.8401 0.00000 339 8.9378 0.00000 340 8.9604 0.00000 341 8.9670 0.00000 342 9.0052 0.00000 343 9.0292 0.00000 344 9.0403 0.00000 345 9.0439 0.00000 346 9.0510 0.00000 347 9.1507 0.00000 348 9.1732 0.00000 349 9.2103 0.00000 350 9.2327 0.00000 351 9.2535 0.00000 352 9.3266 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9357 2.00000 2 -27.9357 2.00000 3 -27.6477 2.00000 4 -27.6477 2.00000 5 -27.5356 2.00000 6 -27.5356 2.00000 7 -27.5301 2.00000 8 -27.5301 2.00000 9 -23.4436 2.00000 10 -23.4356 2.00000 11 -23.3766 2.00000 12 -23.3716 2.00000 13 -23.1208 2.00000 14 -23.1142 2.00000 15 -23.0594 2.00000 16 -23.0558 2.00000 17 -19.9227 2.00000 18 -19.8824 2.00000 19 -19.8778 2.00000 20 -19.8368 2.00000 21 -19.7856 2.00000 22 -19.7623 2.00000 23 -19.7395 2.00000 24 -19.7371 2.00000 25 -19.6540 2.00000 26 -19.6476 2.00000 27 -19.6461 2.00000 28 -19.6288 2.00000 29 -19.5605 2.00000 30 -19.5517 2.00000 31 -19.5475 2.00000 32 -19.5427 2.00000 33 -19.5230 2.00000 34 -19.5219 2.00000 35 -19.4775 2.00000 36 -19.4772 2.00000 37 -19.2875 2.00000 38 -19.2545 2.00000 39 -19.2117 2.00000 40 -19.2087 2.00000 41 -19.1996 2.00000 42 -19.1866 2.00000 43 -19.1703 2.00000 44 -19.1701 2.00000 45 -19.1504 2.00000 46 -19.1417 2.00000 47 -19.0989 2.00000 48 -19.0912 2.00000 49 -19.0754 2.00000 50 -19.0411 2.00000 51 -18.9632 2.00000 52 -18.9266 2.00000 53 -18.9223 2.00000 54 -18.9115 2.00000 55 -18.8789 2.00000 56 -18.8654 2.00000 57 -18.8599 2.00000 58 -18.8594 2.00000 59 -18.8179 2.00000 60 -18.7984 2.00000 61 -18.7633 2.00000 62 -18.7383 2.00000 63 -13.3909 2.00000 64 -13.3908 2.00000 65 -12.8242 2.00000 66 -12.8235 2.00000 67 -12.7854 2.00000 68 -12.7849 2.00000 69 -12.6762 2.00000 70 -12.6757 2.00000 71 -11.4556 2.00000 72 -11.4552 2.00000 73 -11.4406 2.00000 74 -11.4397 2.00000 75 -11.4093 2.00000 76 -11.4092 2.00000 77 -11.1842 2.00000 78 -11.1840 2.00000 79 -11.1586 2.00000 80 -11.1582 2.00000 81 -11.1444 2.00000 82 -11.1439 2.00000 83 -11.1102 2.00000 84 -11.1102 2.00000 85 -11.0844 2.00000 86 -11.0844 2.00000 87 -11.0523 2.00000 88 -11.0522 2.00000 89 -11.0326 2.00000 90 -11.0323 2.00000 91 -11.0264 2.00000 92 -11.0263 2.00000 93 -11.0151 2.00000 94 -11.0151 2.00000 95 -9.4357 2.00000 96 -9.2993 2.00000 97 -9.2294 2.00000 98 -9.1023 2.00000 99 -8.9989 2.00000 100 -8.8717 2.00000 101 -8.7789 2.00000 102 -8.6678 2.00000 103 -7.9872 2.00000 104 -7.8576 2.00000 105 -7.8266 2.00000 106 -7.6892 2.00000 107 -7.6820 2.00000 108 -7.6651 2.00000 109 -7.6300 2.00000 110 -7.6268 2.00000 111 -7.5572 2.00000 112 -7.5531 2.00000 113 -7.4651 2.00000 114 -7.4396 2.00000 115 -7.4294 2.00000 116 -7.4167 2.00000 117 -7.3865 2.00000 118 -7.3753 2.00000 119 -7.3013 2.00000 120 -7.2983 2.00000 121 -7.2703 2.00000 122 -7.2328 2.00000 123 -7.1508 2.00000 124 -7.0698 2.00000 125 -7.0000 2.00000 126 -6.9987 2.00000 127 -6.9706 2.00000 128 -6.9310 2.00000 129 -6.7335 2.00000 130 -6.7087 2.00000 131 -6.6793 2.00000 132 -6.6392 2.00000 133 -6.5851 2.00000 134 -6.5727 2.00000 135 -6.5342 2.00000 136 -6.4918 2.00000 137 -6.4090 2.00000 138 -6.3587 2.00000 139 -6.3185 2.00000 140 -6.2341 2.00000 141 -6.2049 2.00000 142 -6.1860 2.00000 143 -6.0694 2.00000 144 -6.0679 2.00000 145 -5.9355 2.00000 146 -5.9183 2.00000 147 -5.7252 2.00000 148 -5.7032 2.00000 149 -5.3227 2.00000 150 -5.2906 2.00000 151 -5.2115 2.00000 152 -5.1709 2.00000 153 -4.8919 2.00000 154 -4.8796 2.00000 155 -4.8160 2.00000 156 -4.7584 2.00000 157 -4.7335 2.00000 158 -4.6997 2.00000 159 -4.5656 2.00000 160 -4.5547 2.00000 161 -4.4953 2.00000 162 -4.4763 2.00000 163 -4.4100 2.00000 164 -4.3938 2.00000 165 -4.3077 2.00000 166 -4.3058 2.00000 167 -4.1291 2.00000 168 -4.0988 2.00000 169 -3.8101 2.00000 170 -3.7600 2.00000 171 -3.7078 2.00000 172 -3.6750 2.00000 173 -3.6206 2.00000 174 -3.5925 2.00000 175 -3.5428 2.00000 176 -3.4980 2.00000 177 -3.4597 2.00000 178 -3.4412 2.00000 179 -3.3875 2.00000 180 -3.3692 2.00000 181 -3.2506 2.00000 182 -3.2467 2.00000 183 -3.2250 2.00000 184 -3.2160 2.00000 185 -3.1688 2.00000 186 -3.1611 2.00000 187 -3.1577 2.00000 188 -3.1520 2.00000 189 -3.1130 2.00000 190 -3.0849 2.00000 191 -3.0490 2.00000 192 -2.9647 2.00000 193 -2.9565 2.00000 194 -2.9298 2.00000 195 -2.9059 2.00000 196 -2.8865 2.00000 197 -2.8592 2.00000 198 -2.8196 2.00000 199 -2.7890 2.00000 200 -2.7307 2.00000 201 -2.6917 2.00000 202 -2.6815 2.00000 203 -2.5746 2.00000 204 -2.5548 2.00000 205 -2.5405 2.00000 206 -2.5344 2.00000 207 -2.5058 2.00000 208 -2.4916 2.00000 209 -2.4082 2.00000 210 -2.3767 2.00000 211 -2.2951 2.00000 212 -2.2945 2.00000 213 -2.2212 2.00000 214 -2.2092 2.00000 215 -2.1863 2.00000 216 -2.1557 2.00000 217 -2.1205 2.00000 218 -2.1079 2.00000 219 -2.0948 2.00000 220 -2.0018 2.00000 221 -1.9761 2.00000 222 -1.9494 2.00000 223 -1.8690 2.00000 224 -1.7714 2.00000 225 -1.7712 2.00000 226 -1.7574 2.00000 227 -1.7206 2.00000 228 -1.7099 2.00000 229 -1.5772 2.00000 230 -1.5765 2.00000 231 -1.5088 2.00000 232 -1.5058 2.00000 233 -1.4875 2.00000 234 -1.4365 2.00000 235 -1.3802 2.00000 236 -1.3661 2.00000 237 -1.3093 2.00000 238 -1.2756 2.00000 239 -1.2642 2.00000 240 -1.1841 2.00000 241 -1.1779 2.00000 242 -1.1611 2.00000 243 -1.1513 2.00000 244 -1.1346 2.00000 245 -1.1239 2.00000 246 -1.0902 2.00000 247 -1.0799 2.00000 248 -1.0712 2.00000 249 -1.0210 2.00000 250 -1.0059 2.00000 251 -0.9935 2.00000 252 -0.9804 2.00000 253 -0.9759 2.00000 254 -0.9489 2.00000 255 -0.9204 2.00000 256 -0.9092 2.00000 257 -0.8928 2.00000 258 -0.8765 2.00000 259 -0.8708 2.00000 260 -0.8463 2.00000 261 -0.8401 2.00000 262 -0.8125 2.00000 263 -0.7923 2.00000 264 -0.7690 2.00000 265 -0.7613 2.00000 266 -0.7589 2.00000 267 -0.7547 2.00000 268 -0.7469 2.00000 269 -0.6985 2.00000 270 -0.6969 2.00000 271 -0.6582 2.00000 272 -0.6272 2.00000 273 -0.6239 2.00000 274 -0.6006 2.00000 275 -0.5561 2.00000 276 -0.5478 2.00000 277 -0.5404 2.00000 278 -0.4813 2.00000 279 -0.3380 2.00000 280 -0.3275 2.00000 281 5.0409 0.00000 282 5.1819 0.00000 283 6.1149 0.00000 284 6.2193 0.00000 285 6.4774 0.00000 286 6.6534 0.00000 287 6.6678 0.00000 288 6.7676 0.00000 289 6.9210 0.00000 290 7.0209 0.00000 291 7.1254 0.00000 292 7.2123 0.00000 293 7.2798 0.00000 294 7.3249 0.00000 295 7.3393 0.00000 296 7.3504 0.00000 297 7.4002 0.00000 298 7.5269 0.00000 299 7.5687 0.00000 300 7.5967 0.00000 301 7.6557 0.00000 302 7.6563 0.00000 303 7.7335 0.00000 304 7.7671 0.00000 305 7.8011 0.00000 306 7.8171 0.00000 307 7.8982 0.00000 308 7.9514 0.00000 309 7.9525 0.00000 310 7.9633 0.00000 311 7.9830 0.00000 312 8.0285 0.00000 313 8.0742 0.00000 314 8.0773 0.00000 315 8.1077 0.00000 316 8.1399 0.00000 317 8.1712 0.00000 318 8.2226 0.00000 319 8.2385 0.00000 320 8.2787 0.00000 321 8.3449 0.00000 322 8.3643 0.00000 323 8.3941 0.00000 324 8.4293 0.00000 325 8.4652 0.00000 326 8.4878 0.00000 327 8.5099 0.00000 328 8.5248 0.00000 329 8.5657 0.00000 330 8.5699 0.00000 331 8.5735 0.00000 332 8.6688 0.00000 333 8.6755 0.00000 334 8.7194 0.00000 335 8.7563 0.00000 336 8.8078 0.00000 337 8.8189 0.00000 338 8.8708 0.00000 339 8.8981 0.00000 340 8.9604 0.00000 341 8.9620 0.00000 342 9.0109 0.00000 343 9.0249 0.00000 344 9.0643 0.00000 345 9.0651 0.00000 346 9.0653 0.00000 347 9.1613 0.00000 348 9.1926 0.00000 349 9.2077 0.00000 350 9.2456 0.00000 351 9.2528 0.00000 352 9.2633 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9357 2.00000 2 -27.9357 2.00000 3 -27.6477 2.00000 4 -27.6477 2.00000 5 -27.5356 2.00000 6 -27.5355 2.00000 7 -27.5302 2.00000 8 -27.5301 2.00000 9 -23.4428 2.00000 10 -23.4364 2.00000 11 -23.3775 2.00000 12 -23.3708 2.00000 13 -23.1213 2.00000 14 -23.1137 2.00000 15 -23.0590 2.00000 16 -23.0563 2.00000 17 -19.9234 2.00000 18 -19.8815 2.00000 19 -19.8782 2.00000 20 -19.8355 2.00000 21 -19.7835 2.00000 22 -19.7636 2.00000 23 -19.7402 2.00000 24 -19.7388 2.00000 25 -19.6555 2.00000 26 -19.6482 2.00000 27 -19.6457 2.00000 28 -19.6278 2.00000 29 -19.5605 2.00000 30 -19.5526 2.00000 31 -19.5471 2.00000 32 -19.5410 2.00000 33 -19.5253 2.00000 34 -19.5206 2.00000 35 -19.4776 2.00000 36 -19.4771 2.00000 37 -19.2846 2.00000 38 -19.2560 2.00000 39 -19.2151 2.00000 40 -19.2134 2.00000 41 -19.1966 2.00000 42 -19.1867 2.00000 43 -19.1713 2.00000 44 -19.1686 2.00000 45 -19.1495 2.00000 46 -19.1419 2.00000 47 -19.0955 2.00000 48 -19.0901 2.00000 49 -19.0710 2.00000 50 -19.0476 2.00000 51 -18.9642 2.00000 52 -18.9264 2.00000 53 -18.9217 2.00000 54 -18.9122 2.00000 55 -18.8795 2.00000 56 -18.8643 2.00000 57 -18.8597 2.00000 58 -18.8593 2.00000 59 -18.8182 2.00000 60 -18.7983 2.00000 61 -18.7635 2.00000 62 -18.7384 2.00000 63 -13.3917 2.00000 64 -13.3900 2.00000 65 -12.8271 2.00000 66 -12.8205 2.00000 67 -12.7868 2.00000 68 -12.7833 2.00000 69 -12.6777 2.00000 70 -12.6743 2.00000 71 -11.4559 2.00000 72 -11.4550 2.00000 73 -11.4404 2.00000 74 -11.4398 2.00000 75 -11.4094 2.00000 76 -11.4091 2.00000 77 -11.1853 2.00000 78 -11.1827 2.00000 79 -11.1592 2.00000 80 -11.1553 2.00000 81 -11.1470 2.00000 82 -11.1445 2.00000 83 -11.1147 2.00000 84 -11.1043 2.00000 85 -11.0880 2.00000 86 -11.0827 2.00000 87 -11.0540 2.00000 88 -11.0505 2.00000 89 -11.0355 2.00000 90 -11.0280 2.00000 91 -11.0270 2.00000 92 -11.0266 2.00000 93 -11.0164 2.00000 94 -11.0141 2.00000 95 -9.4462 2.00000 96 -9.2651 2.00000 97 -9.2353 2.00000 98 -9.0822 2.00000 99 -9.0362 2.00000 100 -8.8537 2.00000 101 -8.8471 2.00000 102 -8.6116 2.00000 103 -7.9916 2.00000 104 -7.8389 2.00000 105 -7.8331 2.00000 106 -7.7222 2.00000 107 -7.6762 2.00000 108 -7.6697 2.00000 109 -7.6310 2.00000 110 -7.6205 2.00000 111 -7.6026 2.00000 112 -7.4672 2.00000 113 -7.4665 2.00000 114 -7.4459 2.00000 115 -7.4412 2.00000 116 -7.4236 2.00000 117 -7.3788 2.00000 118 -7.3578 2.00000 119 -7.2983 2.00000 120 -7.2778 2.00000 121 -7.2701 2.00000 122 -7.2694 2.00000 123 -7.1908 2.00000 124 -7.0716 2.00000 125 -6.9997 2.00000 126 -6.9730 2.00000 127 -6.9710 2.00000 128 -6.8793 2.00000 129 -6.8043 2.00000 130 -6.7518 2.00000 131 -6.6292 2.00000 132 -6.6165 2.00000 133 -6.6042 2.00000 134 -6.5550 2.00000 135 -6.5263 2.00000 136 -6.5034 2.00000 137 -6.4134 2.00000 138 -6.3550 2.00000 139 -6.3342 2.00000 140 -6.2249 2.00000 141 -6.2055 2.00000 142 -6.1797 2.00000 143 -6.0784 2.00000 144 -6.0622 2.00000 145 -5.9453 2.00000 146 -5.9060 2.00000 147 -5.7166 2.00000 148 -5.7126 2.00000 149 -5.3378 2.00000 150 -5.2471 2.00000 151 -5.2453 2.00000 152 -5.1637 2.00000 153 -4.9161 2.00000 154 -4.8784 2.00000 155 -4.7787 2.00000 156 -4.7559 2.00000 157 -4.7495 2.00000 158 -4.6549 2.00000 159 -4.6271 2.00000 160 -4.5463 2.00000 161 -4.4786 2.00000 162 -4.4708 2.00000 163 -4.4542 2.00000 164 -4.3512 2.00000 165 -4.3231 2.00000 166 -4.3118 2.00000 167 -4.1362 2.00000 168 -4.0936 2.00000 169 -3.8262 2.00000 170 -3.7350 2.00000 171 -3.7292 2.00000 172 -3.6684 2.00000 173 -3.6172 2.00000 174 -3.6125 2.00000 175 -3.5012 2.00000 176 -3.4945 2.00000 177 -3.4884 2.00000 178 -3.4008 2.00000 179 -3.3985 2.00000 180 -3.3893 2.00000 181 -3.2796 2.00000 182 -3.2524 2.00000 183 -3.2170 2.00000 184 -3.2163 2.00000 185 -3.1806 2.00000 186 -3.1541 2.00000 187 -3.1484 2.00000 188 -3.1399 2.00000 189 -3.0904 2.00000 190 -3.0884 2.00000 191 -3.0557 2.00000 192 -2.9914 2.00000 193 -2.9737 2.00000 194 -2.9184 2.00000 195 -2.8910 2.00000 196 -2.8707 2.00000 197 -2.8540 2.00000 198 -2.8082 2.00000 199 -2.7731 2.00000 200 -2.7287 2.00000 201 -2.7080 2.00000 202 -2.6623 2.00000 203 -2.5701 2.00000 204 -2.5662 2.00000 205 -2.5453 2.00000 206 -2.5345 2.00000 207 -2.5281 2.00000 208 -2.4742 2.00000 209 -2.4188 2.00000 210 -2.3764 2.00000 211 -2.3197 2.00000 212 -2.2641 2.00000 213 -2.2158 2.00000 214 -2.1927 2.00000 215 -2.1878 2.00000 216 -2.1686 2.00000 217 -2.1628 2.00000 218 -2.1067 2.00000 219 -2.0114 2.00000 220 -2.0084 2.00000 221 -1.9787 2.00000 222 -1.9622 2.00000 223 -1.8948 2.00000 224 -1.7758 2.00000 225 -1.7708 2.00000 226 -1.7552 2.00000 227 -1.7534 2.00000 228 -1.7008 2.00000 229 -1.5789 2.00000 230 -1.5623 2.00000 231 -1.5077 2.00000 232 -1.4981 2.00000 233 -1.4943 2.00000 234 -1.4293 2.00000 235 -1.3828 2.00000 236 -1.3597 2.00000 237 -1.3091 2.00000 238 -1.2705 2.00000 239 -1.2652 2.00000 240 -1.2189 2.00000 241 -1.1917 2.00000 242 -1.1683 2.00000 243 -1.1475 2.00000 244 -1.1457 2.00000 245 -1.1090 2.00000 246 -1.0986 2.00000 247 -1.0485 2.00000 248 -1.0439 2.00000 249 -1.0310 2.00000 250 -1.0225 2.00000 251 -0.9878 2.00000 252 -0.9877 2.00000 253 -0.9622 2.00000 254 -0.9334 2.00000 255 -0.9294 2.00000 256 -0.8949 2.00000 257 -0.8911 2.00000 258 -0.8783 2.00000 259 -0.8782 2.00000 260 -0.8641 2.00000 261 -0.8440 2.00000 262 -0.8267 2.00000 263 -0.8101 2.00000 264 -0.7809 2.00000 265 -0.7730 2.00000 266 -0.7569 2.00000 267 -0.7361 2.00000 268 -0.7120 2.00000 269 -0.6914 2.00000 270 -0.6845 2.00000 271 -0.6551 2.00000 272 -0.6482 2.00000 273 -0.6267 2.00000 274 -0.5999 2.00000 275 -0.5683 2.00000 276 -0.5477 2.00000 277 -0.5435 2.00000 278 -0.4806 2.00000 279 -0.3340 2.00000 280 -0.3217 2.00000 281 5.2316 0.00000 282 5.4128 0.00000 283 5.4353 0.00000 284 6.0258 0.00000 285 6.5985 0.00000 286 6.6660 0.00000 287 6.8850 0.00000 288 6.9270 0.00000 289 6.9937 0.00000 290 7.0827 0.00000 291 7.1539 0.00000 292 7.1591 0.00000 293 7.3165 0.00000 294 7.3484 0.00000 295 7.3805 0.00000 296 7.3933 0.00000 297 7.4028 0.00000 298 7.4380 0.00000 299 7.4533 0.00000 300 7.5488 0.00000 301 7.6246 0.00000 302 7.7220 0.00000 303 7.7589 0.00000 304 7.8127 0.00000 305 7.8392 0.00000 306 7.8531 0.00000 307 7.8973 0.00000 308 7.8984 0.00000 309 7.9089 0.00000 310 7.9928 0.00000 311 8.0119 0.00000 312 8.0265 0.00000 313 8.0735 0.00000 314 8.0801 0.00000 315 8.1133 0.00000 316 8.1171 0.00000 317 8.1669 0.00000 318 8.1693 0.00000 319 8.1879 0.00000 320 8.2798 0.00000 321 8.2799 0.00000 322 8.3001 0.00000 323 8.3995 0.00000 324 8.4433 0.00000 325 8.4451 0.00000 326 8.5045 0.00000 327 8.5294 0.00000 328 8.5431 0.00000 329 8.5577 0.00000 330 8.6042 0.00000 331 8.6792 0.00000 332 8.7230 0.00000 333 8.7386 0.00000 334 8.7609 0.00000 335 8.7642 0.00000 336 8.7827 0.00000 337 8.7979 0.00000 338 8.8119 0.00000 339 8.8169 0.00000 340 8.8589 0.00000 341 8.9126 0.00000 342 8.9474 0.00000 343 8.9707 0.00000 344 9.0272 0.00000 345 9.0716 0.00000 346 9.0806 0.00000 347 9.0879 0.00000 348 9.1885 0.00000 349 9.1962 0.00000 350 9.1995 0.00000 351 9.2551 0.00000 352 9.2624 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9357 2.00000 2 -27.9357 2.00000 3 -27.6477 2.00000 4 -27.6476 2.00000 5 -27.5356 2.00000 6 -27.5355 2.00000 7 -27.5302 2.00000 8 -27.5301 2.00000 9 -23.4441 2.00000 10 -23.4344 2.00000 11 -23.3756 2.00000 12 -23.3723 2.00000 13 -23.1206 2.00000 14 -23.1150 2.00000 15 -23.0601 2.00000 16 -23.0554 2.00000 17 -19.9326 2.00000 18 -19.8957 2.00000 19 -19.8707 2.00000 20 -19.8225 2.00000 21 -19.7794 2.00000 22 -19.7746 2.00000 23 -19.7333 2.00000 24 -19.7323 2.00000 25 -19.6577 2.00000 26 -19.6429 2.00000 27 -19.6368 2.00000 28 -19.6349 2.00000 29 -19.5760 2.00000 30 -19.5698 2.00000 31 -19.5409 2.00000 32 -19.5273 2.00000 33 -19.5255 2.00000 34 -19.5087 2.00000 35 -19.4814 2.00000 36 -19.4757 2.00000 37 -19.2837 2.00000 38 -19.2521 2.00000 39 -19.2051 2.00000 40 -19.2041 2.00000 41 -19.2033 2.00000 42 -19.1899 2.00000 43 -19.1721 2.00000 44 -19.1686 2.00000 45 -19.1446 2.00000 46 -19.1404 2.00000 47 -19.0977 2.00000 48 -19.0905 2.00000 49 -19.0866 2.00000 50 -19.0401 2.00000 51 -18.9627 2.00000 52 -18.9264 2.00000 53 -18.9255 2.00000 54 -18.9146 2.00000 55 -18.8787 2.00000 56 -18.8660 2.00000 57 -18.8634 2.00000 58 -18.8620 2.00000 59 -18.8170 2.00000 60 -18.7975 2.00000 61 -18.7632 2.00000 62 -18.7384 2.00000 63 -13.3942 2.00000 64 -13.3936 2.00000 65 -12.8274 2.00000 66 -12.8217 2.00000 67 -12.7783 2.00000 68 -12.7768 2.00000 69 -12.6780 2.00000 70 -12.6735 2.00000 71 -11.4566 2.00000 72 -11.4559 2.00000 73 -11.4414 2.00000 74 -11.4393 2.00000 75 -11.4136 2.00000 76 -11.4129 2.00000 77 -11.1849 2.00000 78 -11.1822 2.00000 79 -11.1601 2.00000 80 -11.1544 2.00000 81 -11.1455 2.00000 82 -11.1449 2.00000 83 -11.1158 2.00000 84 -11.1053 2.00000 85 -11.0883 2.00000 86 -11.0816 2.00000 87 -11.0540 2.00000 88 -11.0503 2.00000 89 -11.0341 2.00000 90 -11.0287 2.00000 91 -11.0275 2.00000 92 -11.0275 2.00000 93 -11.0168 2.00000 94 -11.0133 2.00000 95 -9.4042 2.00000 96 -9.2106 2.00000 97 -9.1991 2.00000 98 -9.0963 2.00000 99 -9.0125 2.00000 100 -8.8930 2.00000 101 -8.8856 2.00000 102 -8.7233 2.00000 103 -7.9509 2.00000 104 -7.8911 2.00000 105 -7.8793 2.00000 106 -7.7071 2.00000 107 -7.7022 2.00000 108 -7.6754 2.00000 109 -7.6280 2.00000 110 -7.5961 2.00000 111 -7.5745 2.00000 112 -7.5013 2.00000 113 -7.4981 2.00000 114 -7.4596 2.00000 115 -7.4395 2.00000 116 -7.4120 2.00000 117 -7.3860 2.00000 118 -7.3435 2.00000 119 -7.3226 2.00000 120 -7.2902 2.00000 121 -7.2667 2.00000 122 -7.1884 2.00000 123 -7.1693 2.00000 124 -7.0879 2.00000 125 -7.0557 2.00000 126 -6.9397 2.00000 127 -6.8868 2.00000 128 -6.8786 2.00000 129 -6.7466 2.00000 130 -6.7289 2.00000 131 -6.6887 2.00000 132 -6.6444 2.00000 133 -6.5677 2.00000 134 -6.5561 2.00000 135 -6.5299 2.00000 136 -6.4888 2.00000 137 -6.3711 2.00000 138 -6.3181 2.00000 139 -6.2885 2.00000 140 -6.2658 2.00000 141 -6.2611 2.00000 142 -6.1420 2.00000 143 -6.1302 2.00000 144 -6.1138 2.00000 145 -5.9329 2.00000 146 -5.9190 2.00000 147 -5.7286 2.00000 148 -5.6924 2.00000 149 -5.3487 2.00000 150 -5.2532 2.00000 151 -5.1814 2.00000 152 -5.1409 2.00000 153 -4.9550 2.00000 154 -4.8671 2.00000 155 -4.7985 2.00000 156 -4.7822 2.00000 157 -4.7486 2.00000 158 -4.6384 2.00000 159 -4.5909 2.00000 160 -4.5681 2.00000 161 -4.5175 2.00000 162 -4.5065 2.00000 163 -4.4287 2.00000 164 -4.3428 2.00000 165 -4.2888 2.00000 166 -4.2514 2.00000 167 -4.2115 2.00000 168 -4.1900 2.00000 169 -3.7993 2.00000 170 -3.7869 2.00000 171 -3.7548 2.00000 172 -3.6300 2.00000 173 -3.5857 2.00000 174 -3.5516 2.00000 175 -3.4686 2.00000 176 -3.4357 2.00000 177 -3.4000 2.00000 178 -3.3420 2.00000 179 -3.3400 2.00000 180 -3.3094 2.00000 181 -3.3027 2.00000 182 -3.2441 2.00000 183 -3.1987 2.00000 184 -3.1964 2.00000 185 -3.1737 2.00000 186 -3.1709 2.00000 187 -3.1394 2.00000 188 -3.1354 2.00000 189 -3.1069 2.00000 190 -3.0843 2.00000 191 -3.0621 2.00000 192 -3.0427 2.00000 193 -3.0061 2.00000 194 -2.9524 2.00000 195 -2.9315 2.00000 196 -2.8977 2.00000 197 -2.8843 2.00000 198 -2.8541 2.00000 199 -2.7914 2.00000 200 -2.7663 2.00000 201 -2.7213 2.00000 202 -2.6515 2.00000 203 -2.6189 2.00000 204 -2.5994 2.00000 205 -2.5992 2.00000 206 -2.5938 2.00000 207 -2.5296 2.00000 208 -2.5175 2.00000 209 -2.3956 2.00000 210 -2.3791 2.00000 211 -2.2862 2.00000 212 -2.2348 2.00000 213 -2.2342 2.00000 214 -2.2001 2.00000 215 -2.1851 2.00000 216 -2.1796 2.00000 217 -2.1317 2.00000 218 -2.0323 2.00000 219 -2.0137 2.00000 220 -1.9642 2.00000 221 -1.9376 2.00000 222 -1.9246 2.00000 223 -1.8636 2.00000 224 -1.7860 2.00000 225 -1.7589 2.00000 226 -1.7517 2.00000 227 -1.7361 2.00000 228 -1.7245 2.00000 229 -1.5512 2.00000 230 -1.5510 2.00000 231 -1.5090 2.00000 232 -1.5072 2.00000 233 -1.4924 2.00000 234 -1.4533 2.00000 235 -1.4001 2.00000 236 -1.3805 2.00000 237 -1.3018 2.00000 238 -1.2954 2.00000 239 -1.2653 2.00000 240 -1.1887 2.00000 241 -1.1701 2.00000 242 -1.1538 2.00000 243 -1.1454 2.00000 244 -1.1380 2.00000 245 -1.1279 2.00000 246 -1.0935 2.00000 247 -1.0649 2.00000 248 -1.0362 2.00000 249 -1.0351 2.00000 250 -1.0264 2.00000 251 -0.9803 2.00000 252 -0.9547 2.00000 253 -0.9437 2.00000 254 -0.9422 2.00000 255 -0.9243 2.00000 256 -0.9027 2.00000 257 -0.8922 2.00000 258 -0.8898 2.00000 259 -0.8777 2.00000 260 -0.8670 2.00000 261 -0.8618 2.00000 262 -0.8394 2.00000 263 -0.8257 2.00000 264 -0.8045 2.00000 265 -0.7923 2.00000 266 -0.7638 2.00000 267 -0.7431 2.00000 268 -0.7426 2.00000 269 -0.7108 2.00000 270 -0.6936 2.00000 271 -0.6890 2.00000 272 -0.6353 2.00000 273 -0.6290 2.00000 274 -0.6133 2.00000 275 -0.5575 2.00000 276 -0.5520 2.00000 277 -0.5334 2.00000 278 -0.5276 2.00000 279 -0.3334 2.00000 280 -0.3084 2.00000 281 5.2716 0.00000 282 5.4552 0.00000 283 6.2371 0.00000 284 6.2608 0.00000 285 6.3573 0.00000 286 6.4517 0.00000 287 6.6641 0.00000 288 6.8090 0.00000 289 6.8212 0.00000 290 6.8851 0.00000 291 7.0305 0.00000 292 7.1030 0.00000 293 7.1273 0.00000 294 7.1597 0.00000 295 7.2930 0.00000 296 7.3132 0.00000 297 7.3250 0.00000 298 7.3569 0.00000 299 7.3845 0.00000 300 7.6259 0.00000 301 7.6273 0.00000 302 7.6450 0.00000 303 7.7452 0.00000 304 7.7736 0.00000 305 7.7890 0.00000 306 7.8554 0.00000 307 7.8810 0.00000 308 7.9673 0.00000 309 7.9749 0.00000 310 8.0445 0.00000 311 8.0794 0.00000 312 8.0810 0.00000 313 8.0896 0.00000 314 8.1118 0.00000 315 8.1302 0.00000 316 8.2141 0.00000 317 8.2548 0.00000 318 8.2569 0.00000 319 8.2843 0.00000 320 8.2942 0.00000 321 8.3650 0.00000 322 8.4217 0.00000 323 8.4442 0.00000 324 8.4595 0.00000 325 8.4985 0.00000 326 8.5027 0.00000 327 8.5477 0.00000 328 8.6069 0.00000 329 8.6131 0.00000 330 8.6203 0.00000 331 8.6353 0.00000 332 8.7915 0.00000 333 8.7932 0.00000 334 8.8068 0.00000 335 8.8108 0.00000 336 8.8264 0.00000 337 8.8691 0.00000 338 8.9010 0.00000 339 8.9110 0.00000 340 8.9214 0.00000 341 8.9349 0.00000 342 8.9811 0.00000 343 8.9922 0.00000 344 9.0047 0.00000 345 9.0901 0.00000 346 9.1244 0.00000 347 9.1292 0.00000 348 9.1432 0.00000 349 9.1460 0.00000 350 9.1467 0.00000 351 9.2559 0.00000 352 9.2806 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9357 2.00000 2 -27.9357 2.00000 3 -27.6477 2.00000 4 -27.6477 2.00000 5 -27.5355 2.00000 6 -27.5355 2.00000 7 -27.5301 2.00000 8 -27.5301 2.00000 9 -23.4433 2.00000 10 -23.4353 2.00000 11 -23.3765 2.00000 12 -23.3714 2.00000 13 -23.1211 2.00000 14 -23.1146 2.00000 15 -23.0596 2.00000 16 -23.0559 2.00000 17 -19.9322 2.00000 18 -19.8963 2.00000 19 -19.8708 2.00000 20 -19.8234 2.00000 21 -19.7773 2.00000 22 -19.7728 2.00000 23 -19.7349 2.00000 24 -19.7349 2.00000 25 -19.6515 2.00000 26 -19.6456 2.00000 27 -19.6410 2.00000 28 -19.6351 2.00000 29 -19.5727 2.00000 30 -19.5722 2.00000 31 -19.5419 2.00000 32 -19.5273 2.00000 33 -19.5229 2.00000 34 -19.5121 2.00000 35 -19.4787 2.00000 36 -19.4769 2.00000 37 -19.2811 2.00000 38 -19.2540 2.00000 39 -19.2091 2.00000 40 -19.2080 2.00000 41 -19.1994 2.00000 42 -19.1895 2.00000 43 -19.1713 2.00000 44 -19.1704 2.00000 45 -19.1448 2.00000 46 -19.1399 2.00000 47 -19.0948 2.00000 48 -19.0910 2.00000 49 -19.0804 2.00000 50 -19.0457 2.00000 51 -18.9637 2.00000 52 -18.9261 2.00000 53 -18.9252 2.00000 54 -18.9150 2.00000 55 -18.8793 2.00000 56 -18.8655 2.00000 57 -18.8628 2.00000 58 -18.8620 2.00000 59 -18.8173 2.00000 60 -18.7976 2.00000 61 -18.7632 2.00000 62 -18.7385 2.00000 63 -13.3940 2.00000 64 -13.3937 2.00000 65 -12.8247 2.00000 66 -12.8247 2.00000 67 -12.7777 2.00000 68 -12.7773 2.00000 69 -12.6757 2.00000 70 -12.6756 2.00000 71 -11.4565 2.00000 72 -11.4562 2.00000 73 -11.4408 2.00000 74 -11.4399 2.00000 75 -11.4134 2.00000 76 -11.4131 2.00000 77 -11.1837 2.00000 78 -11.1836 2.00000 79 -11.1588 2.00000 80 -11.1583 2.00000 81 -11.1443 2.00000 82 -11.1438 2.00000 83 -11.1113 2.00000 84 -11.1112 2.00000 85 -11.0844 2.00000 86 -11.0844 2.00000 87 -11.0520 2.00000 88 -11.0520 2.00000 89 -11.0320 2.00000 90 -11.0318 2.00000 91 -11.0274 2.00000 92 -11.0273 2.00000 93 -11.0149 2.00000 94 -11.0148 2.00000 95 -9.4039 2.00000 96 -9.2104 2.00000 97 -9.1974 2.00000 98 -9.0908 2.00000 99 -9.0140 2.00000 100 -8.9015 2.00000 101 -8.8864 2.00000 102 -8.7199 2.00000 103 -7.9501 2.00000 104 -7.8891 2.00000 105 -7.8827 2.00000 106 -7.7087 2.00000 107 -7.7077 2.00000 108 -7.6476 2.00000 109 -7.6361 2.00000 110 -7.5976 2.00000 111 -7.5739 2.00000 112 -7.5561 2.00000 113 -7.5062 2.00000 114 -7.4347 2.00000 115 -7.4090 2.00000 116 -7.3884 2.00000 117 -7.3780 2.00000 118 -7.3708 2.00000 119 -7.3122 2.00000 120 -7.2879 2.00000 121 -7.2651 2.00000 122 -7.2010 2.00000 123 -7.1756 2.00000 124 -7.0850 2.00000 125 -7.0632 2.00000 126 -6.9333 2.00000 127 -6.8890 2.00000 128 -6.8769 2.00000 129 -6.7529 2.00000 130 -6.7214 2.00000 131 -6.6939 2.00000 132 -6.6645 2.00000 133 -6.5674 2.00000 134 -6.5446 2.00000 135 -6.5205 2.00000 136 -6.5136 2.00000 137 -6.3550 2.00000 138 -6.2930 2.00000 139 -6.2879 2.00000 140 -6.2770 2.00000 141 -6.2625 2.00000 142 -6.1363 2.00000 143 -6.1323 2.00000 144 -6.1271 2.00000 145 -5.9310 2.00000 146 -5.9199 2.00000 147 -5.7183 2.00000 148 -5.7030 2.00000 149 -5.3211 2.00000 150 -5.2635 2.00000 151 -5.1791 2.00000 152 -5.1706 2.00000 153 -4.9140 2.00000 154 -4.9098 2.00000 155 -4.7952 2.00000 156 -4.7529 2.00000 157 -4.7281 2.00000 158 -4.7009 2.00000 159 -4.5638 2.00000 160 -4.5375 2.00000 161 -4.5351 2.00000 162 -4.5100 2.00000 163 -4.4046 2.00000 164 -4.3935 2.00000 165 -4.2857 2.00000 166 -4.2593 2.00000 167 -4.2152 2.00000 168 -4.1859 2.00000 169 -3.8077 2.00000 170 -3.7891 2.00000 171 -3.7432 2.00000 172 -3.6157 2.00000 173 -3.5744 2.00000 174 -3.5744 2.00000 175 -3.4839 2.00000 176 -3.4199 2.00000 177 -3.3762 2.00000 178 -3.3401 2.00000 179 -3.3346 2.00000 180 -3.3309 2.00000 181 -3.3148 2.00000 182 -3.2280 2.00000 183 -3.2133 2.00000 184 -3.2080 2.00000 185 -3.1799 2.00000 186 -3.1652 2.00000 187 -3.1491 2.00000 188 -3.1135 2.00000 189 -3.0985 2.00000 190 -3.0807 2.00000 191 -3.0602 2.00000 192 -3.0287 2.00000 193 -3.0165 2.00000 194 -2.9381 2.00000 195 -2.9223 2.00000 196 -2.9114 2.00000 197 -2.8690 2.00000 198 -2.8390 2.00000 199 -2.7788 2.00000 200 -2.7685 2.00000 201 -2.7223 2.00000 202 -2.7122 2.00000 203 -2.6230 2.00000 204 -2.6187 2.00000 205 -2.5910 2.00000 206 -2.5672 2.00000 207 -2.5327 2.00000 208 -2.5283 2.00000 209 -2.3871 2.00000 210 -2.3568 2.00000 211 -2.2714 2.00000 212 -2.2558 2.00000 213 -2.2167 2.00000 214 -2.2163 2.00000 215 -2.1830 2.00000 216 -2.1613 2.00000 217 -2.1547 2.00000 218 -2.0465 2.00000 219 -2.0173 2.00000 220 -1.9666 2.00000 221 -1.9436 2.00000 222 -1.9050 2.00000 223 -1.8714 2.00000 224 -1.7837 2.00000 225 -1.7625 2.00000 226 -1.7508 2.00000 227 -1.7479 2.00000 228 -1.7364 2.00000 229 -1.5523 2.00000 230 -1.5459 2.00000 231 -1.5174 2.00000 232 -1.5000 2.00000 233 -1.4609 2.00000 234 -1.4557 2.00000 235 -1.4050 2.00000 236 -1.3741 2.00000 237 -1.3100 2.00000 238 -1.3009 2.00000 239 -1.2671 2.00000 240 -1.1902 2.00000 241 -1.1629 2.00000 242 -1.1565 2.00000 243 -1.1461 2.00000 244 -1.1445 2.00000 245 -1.1125 2.00000 246 -1.1024 2.00000 247 -1.0752 2.00000 248 -1.0303 2.00000 249 -1.0204 2.00000 250 -1.0026 2.00000 251 -0.9929 2.00000 252 -0.9750 2.00000 253 -0.9602 2.00000 254 -0.9566 2.00000 255 -0.9401 2.00000 256 -0.9151 2.00000 257 -0.8853 2.00000 258 -0.8711 2.00000 259 -0.8657 2.00000 260 -0.8528 2.00000 261 -0.8503 2.00000 262 -0.8188 2.00000 263 -0.8010 2.00000 264 -0.7963 2.00000 265 -0.7913 2.00000 266 -0.7792 2.00000 267 -0.7606 2.00000 268 -0.7561 2.00000 269 -0.7051 2.00000 270 -0.6922 2.00000 271 -0.6794 2.00000 272 -0.6635 2.00000 273 -0.6227 2.00000 274 -0.6177 2.00000 275 -0.5912 2.00000 276 -0.5526 2.00000 277 -0.5436 2.00000 278 -0.4760 2.00000 279 -0.3338 2.00000 280 -0.3251 2.00000 281 5.4420 0.00000 282 5.6767 0.00000 283 5.8281 0.00000 284 5.9034 0.00000 285 6.4221 0.00000 286 6.5052 0.00000 287 6.6290 0.00000 288 6.7836 0.00000 289 6.8085 0.00000 290 6.9250 0.00000 291 7.0985 0.00000 292 7.1145 0.00000 293 7.2124 0.00000 294 7.2707 0.00000 295 7.3330 0.00000 296 7.3419 0.00000 297 7.3821 0.00000 298 7.4763 0.00000 299 7.5370 0.00000 300 7.5427 0.00000 301 7.6002 0.00000 302 7.6404 0.00000 303 7.6569 0.00000 304 7.7940 0.00000 305 7.8428 0.00000 306 7.8553 0.00000 307 7.9215 0.00000 308 7.9276 0.00000 309 7.9518 0.00000 310 7.9788 0.00000 311 8.0541 0.00000 312 8.0700 0.00000 313 8.0815 0.00000 314 8.1274 0.00000 315 8.1551 0.00000 316 8.2067 0.00000 317 8.2320 0.00000 318 8.2410 0.00000 319 8.2680 0.00000 320 8.2770 0.00000 321 8.3941 0.00000 322 8.4043 0.00000 323 8.4168 0.00000 324 8.4584 0.00000 325 8.5075 0.00000 326 8.5130 0.00000 327 8.5299 0.00000 328 8.5598 0.00000 329 8.5866 0.00000 330 8.6046 0.00000 331 8.6587 0.00000 332 8.6597 0.00000 333 8.6797 0.00000 334 8.7530 0.00000 335 8.7994 0.00000 336 8.8266 0.00000 337 8.8295 0.00000 338 8.8402 0.00000 339 8.8889 0.00000 340 8.9325 0.00000 341 8.9515 0.00000 342 9.0200 0.00000 343 9.0879 0.00000 344 9.0961 0.00000 345 9.1140 0.00000 346 9.1409 0.00000 347 9.1657 0.00000 348 9.1855 0.00000 349 9.1927 0.00000 350 9.2132 0.00000 351 9.2310 0.00000 352 9.3161 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9357 2.00000 2 -27.9357 2.00000 3 -27.6477 2.00000 4 -27.6477 2.00000 5 -27.5356 2.00000 6 -27.5355 2.00000 7 -27.5302 2.00000 8 -27.5301 2.00000 9 -23.4425 2.00000 10 -23.4361 2.00000 11 -23.3774 2.00000 12 -23.3706 2.00000 13 -23.1216 2.00000 14 -23.1141 2.00000 15 -23.0592 2.00000 16 -23.0565 2.00000 17 -19.9326 2.00000 18 -19.8957 2.00000 19 -19.8715 2.00000 20 -19.8212 2.00000 21 -19.7754 2.00000 22 -19.7744 2.00000 23 -19.7398 2.00000 24 -19.7339 2.00000 25 -19.6468 2.00000 26 -19.6468 2.00000 27 -19.6423 2.00000 28 -19.6351 2.00000 29 -19.5741 2.00000 30 -19.5717 2.00000 31 -19.5431 2.00000 32 -19.5238 2.00000 33 -19.5220 2.00000 34 -19.5166 2.00000 35 -19.4792 2.00000 36 -19.4752 2.00000 37 -19.2782 2.00000 38 -19.2552 2.00000 39 -19.2136 2.00000 40 -19.2112 2.00000 41 -19.1965 2.00000 42 -19.1892 2.00000 43 -19.1719 2.00000 44 -19.1702 2.00000 45 -19.1455 2.00000 46 -19.1394 2.00000 47 -19.0943 2.00000 48 -19.0850 2.00000 49 -19.0782 2.00000 50 -19.0506 2.00000 51 -18.9633 2.00000 52 -18.9267 2.00000 53 -18.9257 2.00000 54 -18.9153 2.00000 55 -18.8801 2.00000 56 -18.8644 2.00000 57 -18.8636 2.00000 58 -18.8608 2.00000 59 -18.8176 2.00000 60 -18.7976 2.00000 61 -18.7633 2.00000 62 -18.7386 2.00000 63 -13.3945 2.00000 64 -13.3933 2.00000 65 -12.8271 2.00000 66 -12.8222 2.00000 67 -12.7789 2.00000 68 -12.7759 2.00000 69 -12.6779 2.00000 70 -12.6733 2.00000 71 -11.4565 2.00000 72 -11.4563 2.00000 73 -11.4422 2.00000 74 -11.4384 2.00000 75 -11.4133 2.00000 76 -11.4131 2.00000 77 -11.1849 2.00000 78 -11.1823 2.00000 79 -11.1597 2.00000 80 -11.1553 2.00000 81 -11.1464 2.00000 82 -11.1445 2.00000 83 -11.1163 2.00000 84 -11.1047 2.00000 85 -11.0879 2.00000 86 -11.0826 2.00000 87 -11.0544 2.00000 88 -11.0497 2.00000 89 -11.0344 2.00000 90 -11.0283 2.00000 91 -11.0281 2.00000 92 -11.0272 2.00000 93 -11.0168 2.00000 94 -11.0132 2.00000 95 -9.4036 2.00000 96 -9.2092 2.00000 97 -9.1955 2.00000 98 -9.0829 2.00000 99 -9.0217 2.00000 100 -8.9018 2.00000 101 -8.8934 2.00000 102 -8.7157 2.00000 103 -7.9515 2.00000 104 -7.8877 2.00000 105 -7.8827 2.00000 106 -7.7201 2.00000 107 -7.6950 2.00000 108 -7.6499 2.00000 109 -7.6381 2.00000 110 -7.6111 2.00000 111 -7.5914 2.00000 112 -7.5071 2.00000 113 -7.5020 2.00000 114 -7.4520 2.00000 115 -7.4273 2.00000 116 -7.3921 2.00000 117 -7.3742 2.00000 118 -7.3230 2.00000 119 -7.3199 2.00000 120 -7.2826 2.00000 121 -7.2755 2.00000 122 -7.2250 2.00000 123 -7.1726 2.00000 124 -7.0987 2.00000 125 -7.0516 2.00000 126 -6.9253 2.00000 127 -6.8810 2.00000 128 -6.8636 2.00000 129 -6.7606 2.00000 130 -6.7547 2.00000 131 -6.6836 2.00000 132 -6.6223 2.00000 133 -6.6026 2.00000 134 -6.6005 2.00000 135 -6.5124 2.00000 136 -6.4826 2.00000 137 -6.3302 2.00000 138 -6.2909 2.00000 139 -6.2885 2.00000 140 -6.2809 2.00000 141 -6.2625 2.00000 142 -6.1589 2.00000 143 -6.1309 2.00000 144 -6.1124 2.00000 145 -5.9450 2.00000 146 -5.9030 2.00000 147 -5.7156 2.00000 148 -5.7114 2.00000 149 -5.3156 2.00000 150 -5.2271 2.00000 151 -5.2070 2.00000 152 -5.1761 2.00000 153 -4.9309 2.00000 154 -4.9034 2.00000 155 -4.7952 2.00000 156 -4.7801 2.00000 157 -4.7373 2.00000 158 -4.6374 2.00000 159 -4.5835 2.00000 160 -4.5306 2.00000 161 -4.5214 2.00000 162 -4.5175 2.00000 163 -4.4427 2.00000 164 -4.3844 2.00000 165 -4.2798 2.00000 166 -4.2667 2.00000 167 -4.2131 2.00000 168 -4.1919 2.00000 169 -3.8004 2.00000 170 -3.7888 2.00000 171 -3.7572 2.00000 172 -3.6094 2.00000 173 -3.6000 2.00000 174 -3.5440 2.00000 175 -3.4613 2.00000 176 -3.4051 2.00000 177 -3.3708 2.00000 178 -3.3694 2.00000 179 -3.3264 2.00000 180 -3.3247 2.00000 181 -3.3099 2.00000 182 -3.2546 2.00000 183 -3.2208 2.00000 184 -3.2044 2.00000 185 -3.1627 2.00000 186 -3.1553 2.00000 187 -3.1477 2.00000 188 -3.1136 2.00000 189 -3.0879 2.00000 190 -3.0756 2.00000 191 -3.0695 2.00000 192 -3.0266 2.00000 193 -3.0134 2.00000 194 -2.9518 2.00000 195 -2.9373 2.00000 196 -2.9369 2.00000 197 -2.8679 2.00000 198 -2.8142 2.00000 199 -2.7927 2.00000 200 -2.7585 2.00000 201 -2.7129 2.00000 202 -2.6973 2.00000 203 -2.6212 2.00000 204 -2.6160 2.00000 205 -2.6036 2.00000 206 -2.5558 2.00000 207 -2.5285 2.00000 208 -2.5225 2.00000 209 -2.4245 2.00000 210 -2.3411 2.00000 211 -2.2705 2.00000 212 -2.2424 2.00000 213 -2.2329 2.00000 214 -2.2072 2.00000 215 -2.1819 2.00000 216 -2.1590 2.00000 217 -2.1576 2.00000 218 -2.0563 2.00000 219 -2.0112 2.00000 220 -1.9738 2.00000 221 -1.9419 2.00000 222 -1.9142 2.00000 223 -1.8735 2.00000 224 -1.7787 2.00000 225 -1.7733 2.00000 226 -1.7593 2.00000 227 -1.7537 2.00000 228 -1.7371 2.00000 229 -1.5448 2.00000 230 -1.5432 2.00000 231 -1.5214 2.00000 232 -1.4979 2.00000 233 -1.4521 2.00000 234 -1.4453 2.00000 235 -1.3937 2.00000 236 -1.3764 2.00000 237 -1.3046 2.00000 238 -1.2958 2.00000 239 -1.2607 2.00000 240 -1.2216 2.00000 241 -1.1872 2.00000 242 -1.1818 2.00000 243 -1.1533 2.00000 244 -1.1347 2.00000 245 -1.1198 2.00000 246 -1.1145 2.00000 247 -1.0482 2.00000 248 -1.0477 2.00000 249 -1.0194 2.00000 250 -0.9930 2.00000 251 -0.9892 2.00000 252 -0.9600 2.00000 253 -0.9405 2.00000 254 -0.9238 2.00000 255 -0.9184 2.00000 256 -0.9010 2.00000 257 -0.8936 2.00000 258 -0.8919 2.00000 259 -0.8747 2.00000 260 -0.8549 2.00000 261 -0.8517 2.00000 262 -0.8325 2.00000 263 -0.8272 2.00000 264 -0.8018 2.00000 265 -0.7902 2.00000 266 -0.7739 2.00000 267 -0.7503 2.00000 268 -0.7259 2.00000 269 -0.7078 2.00000 270 -0.7001 2.00000 271 -0.6817 2.00000 272 -0.6436 2.00000 273 -0.6255 2.00000 274 -0.6215 2.00000 275 -0.6135 2.00000 276 -0.5775 2.00000 277 -0.5334 2.00000 278 -0.4749 2.00000 279 -0.3261 2.00000 280 -0.3229 2.00000 281 5.5347 0.00000 282 5.7010 0.00000 283 5.9604 0.00000 284 6.0210 0.00000 285 6.0830 0.00000 286 6.2255 0.00000 287 6.4296 0.00000 288 6.7226 0.00000 289 6.9982 0.00000 290 7.0298 0.00000 291 7.2055 0.00000 292 7.2217 0.00000 293 7.2413 0.00000 294 7.3323 0.00000 295 7.3510 0.00000 296 7.3825 0.00000 297 7.4090 0.00000 298 7.4188 0.00000 299 7.4696 0.00000 300 7.5995 0.00000 301 7.6087 0.00000 302 7.6821 0.00000 303 7.7827 0.00000 304 7.7971 0.00000 305 7.8076 0.00000 306 7.8571 0.00000 307 7.8835 0.00000 308 7.9043 0.00000 309 7.9469 0.00000 310 8.0049 0.00000 311 8.0241 0.00000 312 8.1041 0.00000 313 8.1084 0.00000 314 8.1471 0.00000 315 8.1674 0.00000 316 8.1699 0.00000 317 8.1860 0.00000 318 8.2598 0.00000 319 8.2792 0.00000 320 8.2833 0.00000 321 8.3357 0.00000 322 8.3693 0.00000 323 8.4068 0.00000 324 8.4216 0.00000 325 8.4440 0.00000 326 8.4705 0.00000 327 8.4915 0.00000 328 8.5743 0.00000 329 8.5780 0.00000 330 8.5943 0.00000 331 8.6491 0.00000 332 8.6536 0.00000 333 8.7211 0.00000 334 8.7572 0.00000 335 8.8024 0.00000 336 8.8185 0.00000 337 8.8322 0.00000 338 8.8869 0.00000 339 8.8951 0.00000 340 8.9149 0.00000 341 8.9346 0.00000 342 8.9449 0.00000 343 8.9665 0.00000 344 9.0952 0.00000 345 9.0975 0.00000 346 9.1596 0.00000 347 9.1999 0.00000 348 9.2746 0.00000 349 9.2777 0.00000 350 9.2968 0.00000 351 9.2981 0.00000 352 9.3176 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.163 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.163 -2.169 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.712 0.000 -0.000 -16.466 0.000 -0.000 -0.001 -0.001 0.000 -16.715 0.001 0.000 -16.470 0.001 -0.001 -0.002 -0.000 0.001 -16.714 -0.000 0.001 -16.469 0.000 0.000 -16.466 0.000 -0.000 -16.218 0.000 -0.000 -0.001 -0.001 0.000 -16.470 0.001 0.000 -16.221 0.001 -0.001 -0.002 -0.000 0.001 -16.469 -0.000 0.001 -16.220 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.019 -0.029 0.000 0.020 0.029 0.000 0.000 0.001 -0.001 0.001 -0.006 0.228 0.000 0.097 0.026 0.000 -0.084 -0.010 0.000 0.000 0.001 -0.001 -0.001 0.000 0.000 3.469 0.000 0.000 -1.435 0.000 0.000 0.037 0.011 0.000 0.000 0.000 -0.019 0.097 0.000 3.271 0.008 0.000 -1.278 0.004 0.000 0.000 0.036 -0.013 -0.006 -0.029 0.026 0.000 0.008 3.307 0.000 0.004 -1.304 0.000 0.000 -0.020 -0.009 -0.008 0.000 0.000 -1.435 0.000 0.000 1.414 0.000 0.000 -0.030 -0.009 0.000 0.000 0.000 0.020 -0.084 0.000 -1.278 0.004 0.000 1.295 -0.016 0.000 0.000 -0.029 0.013 0.006 0.029 -0.010 0.000 0.004 -1.304 0.000 -0.016 1.311 0.000 0.000 0.015 0.009 0.010 0.000 0.000 0.037 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.011 0.000 0.000 -0.009 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.001 0.000 0.036 -0.020 0.000 -0.029 0.015 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.006 -0.008 0.000 0.006 0.010 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3004636 Edisp (eV): -12.77697 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.91613 1163.91613 1163.91613 Ewald -5499.93874 -8336.47646 -7279.34008 0.00000 -0.00000 366.18173 Hartree 5772.60673 3868.62810 4339.61321 0.00003 0.00006 244.85885 E(xc) -2510.00292 -2514.35145 -2510.98289 0.00014 0.00003 1.20989 Local -8571.08722 -4032.95540 -5353.14350 0.00168 -0.00008 -590.26880 n-local -688.34996 -697.23705 -688.61465 -0.01473 -0.00059 -1.98364 augment 157.61291 170.39526 155.92998 -0.00040 -0.00009 -0.42099 Kinetic 10189.63949 10393.84952 10187.38912 0.06437 0.00148 -20.21635 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.93161 -14.98279 -13.71421 -0.00000 0.00000 0.36762 ------------------------------------------------------------------------------------- Total 0.46483 0.78588 1.05312 0.00000 0.00000 -0.27168 in kB 0.50199 0.84872 1.13732 0.00000 0.00000 -0.29340 external pressure = 0.83 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1483.55 direct lattice vectors reciprocal lattice vectors 19.757265380 0.000000000 -0.064722918 0.050629168 -0.062664947 0.004541164 9.878632690 7.978942405 -0.032361459 0.000000000 0.125329893 0.000000000 -0.844355502 0.000000000 9.413668987 0.000348097 0.000000000 0.106259729 length of vectors 19.757371393 12.698501998 9.451460205 0.080689717 0.125329893 0.106260299 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.157E-04 0.465E+02 0.129E+03 0.133E-10 -.471E+02 0.667E+00 0.000E+00 0.547E+00 0.173E-02 0.281E-06 -.342E-03 0.130E+03 -.157E-04 -.465E+02 -.129E+03 -.182E-10 0.471E+02 -.667E+00 0.000E+00 -.547E+00 -.173E-02 -.281E-06 0.342E-03 -.133E+03 -.650E-05 0.589E+02 0.133E+03 -.192E-10 -.589E+02 0.494E+00 0.000E+00 -.502E-02 0.111E-03 0.142E-06 0.102E-02 0.133E+03 0.650E-05 -.589E+02 -.133E+03 0.187E-10 0.589E+02 -.494E+00 0.000E+00 0.502E-02 -.111E-03 -.142E-06 -.102E-02 -.387E+02 -.771E+02 -.652E+02 0.382E+02 0.765E+02 0.658E+02 0.434E+00 0.589E+00 -.471E+00 0.530E-03 -.231E-02 0.221E-04 0.387E+02 -.771E+02 0.652E+02 -.382E+02 0.765E+02 -.658E+02 -.434E+00 0.589E+00 0.471E+00 -.530E-03 -.231E-02 -.217E-04 0.387E+02 0.771E+02 0.652E+02 -.382E+02 -.765E+02 -.658E+02 -.434E+00 -.589E+00 0.471E+00 -.530E-03 0.231E-02 -.221E-04 -.387E+02 0.771E+02 -.652E+02 0.382E+02 -.765E+02 0.658E+02 0.434E+00 -.589E+00 -.471E+00 0.530E-03 0.231E-02 0.217E-04 -.697E-12 0.150E-13 -.219E-11 0.114E-12 -.427E-12 -.807E-13 -.158E-28 0.000E+00 0.252E-28 -.193E-12 0.404E-12 -.132E-12 0.326E-13 0.833E-13 0.133E-13 0.278E-11 0.109E-12 0.391E-11 0.126E-28 0.000E+00 0.000E+00 0.366E-12 0.179E-12 0.152E-12 -.653E-13 -.220E-13 -.192E-13 -.143E-11 -.278E-11 0.460E-11 -.197E-28 0.000E+00 0.000E+00 0.395E-12 0.301E-13 0.731E-12 -.542E-12 -.390E-12 0.191E-11 0.258E-11 0.214E-11 0.122E-12 -.252E-28 0.000E+00 0.000E+00 -.194E-12 -.221E-12 -.896E-12 -.126E+01 0.150E+01 0.196E+01 0.120E+01 -.144E+01 -.227E+01 0.690E-01 -.516E-01 0.272E+00 0.121E-03 -.591E-03 0.219E-04 0.126E+01 0.150E+01 -.196E+01 -.120E+01 -.144E+01 0.227E+01 -.690E-01 -.516E-01 -.272E+00 -.121E-03 -.591E-03 -.219E-04 0.126E+01 -.150E+01 -.196E+01 -.120E+01 0.144E+01 0.227E+01 -.690E-01 0.516E-01 -.272E+00 -.121E-03 0.591E-03 -.219E-04 -.126E+01 -.150E+01 0.196E+01 0.120E+01 0.144E+01 -.227E+01 0.690E-01 0.516E-01 0.272E+00 0.121E-03 0.591E-03 0.219E-04 -.549E+02 0.118E+01 -.301E+01 0.539E+02 -.287E+01 0.362E+01 0.103E+01 0.169E+01 -.615E+00 0.262E-02 -.160E-02 0.539E-03 0.549E+02 0.118E+01 0.301E+01 -.539E+02 -.287E+01 -.362E+01 -.103E+01 0.169E+01 0.615E+00 -.262E-02 -.160E-02 -.539E-03 0.549E+02 -.118E+01 0.301E+01 -.539E+02 0.287E+01 -.362E+01 -.103E+01 -.169E+01 0.615E+00 -.262E-02 0.160E-02 -.539E-03 -.549E+02 -.118E+01 -.301E+01 0.539E+02 0.287E+01 0.362E+01 0.103E+01 -.169E+01 -.615E+00 0.262E-02 0.160E-02 0.539E-03 0.504E+02 0.462E+01 0.105E+02 -.530E+02 -.320E+01 -.106E+02 0.256E+01 -.143E+01 0.721E-01 0.727E-03 -.117E-02 0.401E-04 -.504E+02 0.462E+01 -.105E+02 0.530E+02 -.320E+01 0.106E+02 -.256E+01 -.143E+01 -.721E-01 -.727E-03 -.117E-02 -.404E-04 -.504E+02 -.462E+01 -.105E+02 0.530E+02 0.320E+01 0.106E+02 -.256E+01 0.143E+01 -.721E-01 -.727E-03 0.117E-02 -.401E-04 0.504E+02 -.462E+01 0.105E+02 -.530E+02 0.320E+01 -.106E+02 0.256E+01 0.143E+01 0.721E-01 0.727E-03 0.117E-02 0.404E-04 0.122E+02 -.648E-05 -.513E+02 -.126E+02 -.901E-11 0.516E+02 0.362E+00 0.000E+00 -.255E+00 -.360E-02 -.584E-07 0.142E-02 -.122E+02 0.648E-05 0.513E+02 0.126E+02 0.771E-11 -.516E+02 -.362E+00 0.000E+00 0.255E+00 0.360E-02 0.584E-07 -.142E-02 0.336E+02 -.686E-05 0.703E+02 -.341E+02 -.844E-11 -.708E+02 0.606E+00 0.000E+00 0.551E+00 0.141E-02 -.773E-07 0.327E-02 -.336E+02 0.686E-05 -.703E+02 0.341E+02 0.135E-11 0.708E+02 -.606E+00 0.000E+00 -.551E+00 -.141E-02 0.773E-07 -.327E-02 0.159E+02 -.769E+02 0.297E+02 -.162E+02 0.771E+02 -.301E+02 0.313E+00 -.706E-01 0.293E+00 -.158E-03 -.154E-02 0.175E-03 -.159E+02 -.769E+02 -.297E+02 0.162E+02 0.771E+02 0.301E+02 -.313E+00 -.706E-01 -.293E+00 0.158E-03 -.154E-02 -.175E-03 -.159E+02 0.769E+02 -.297E+02 0.162E+02 -.771E+02 0.301E+02 -.313E+00 0.706E-01 -.293E+00 0.158E-03 0.154E-02 -.175E-03 0.159E+02 0.769E+02 0.297E+02 -.162E+02 -.771E+02 -.301E+02 0.313E+00 0.706E-01 0.293E+00 -.158E-03 0.154E-02 0.175E-03 0.237E+02 -.216E+03 0.976E+02 -.343E+02 0.251E+03 -.117E+03 0.107E+02 -.355E+02 0.194E+02 0.353E-02 -.312E-02 0.246E-03 -.237E+02 -.216E+03 -.976E+02 0.343E+02 0.251E+03 0.117E+03 -.107E+02 -.355E+02 -.194E+02 -.353E-02 -.312E-02 -.246E-03 -.237E+02 0.216E+03 -.976E+02 0.343E+02 -.251E+03 0.117E+03 -.107E+02 0.355E+02 -.194E+02 -.353E-02 0.312E-02 -.246E-03 0.237E+02 0.216E+03 0.976E+02 -.343E+02 -.251E+03 -.117E+03 0.107E+02 0.355E+02 0.194E+02 0.353E-02 0.312E-02 0.246E-03 0.914E+01 0.229E+03 0.110E+03 -.178E+02 -.266E+03 -.131E+03 0.865E+01 0.367E+02 0.213E+02 -.124E-02 -.175E-02 -.267E-02 -.914E+01 0.229E+03 -.110E+03 0.178E+02 -.266E+03 0.131E+03 -.865E+01 0.367E+02 -.213E+02 0.124E-02 -.175E-02 0.267E-02 -.914E+01 -.229E+03 -.110E+03 0.178E+02 0.266E+03 0.131E+03 -.865E+01 -.367E+02 -.213E+02 0.124E-02 0.175E-02 0.267E-02 0.914E+01 -.229E+03 0.110E+03 -.178E+02 0.266E+03 -.131E+03 0.865E+01 -.367E+02 0.213E+02 -.124E-02 0.175E-02 -.267E-02 0.352E+02 0.441E+01 -.233E+03 -.496E+02 -.484E+01 0.274E+03 0.145E+02 0.422E+00 -.413E+02 0.234E-02 -.144E-02 0.286E-02 -.352E+02 0.441E+01 0.233E+03 0.496E+02 -.484E+01 -.274E+03 -.145E+02 0.422E+00 0.413E+02 -.234E-02 -.144E-02 -.286E-02 -.352E+02 -.441E+01 0.233E+03 0.496E+02 0.484E+01 -.274E+03 -.145E+02 -.422E+00 0.413E+02 -.234E-02 0.144E-02 -.286E-02 0.352E+02 -.441E+01 -.233E+03 -.496E+02 0.484E+01 0.274E+03 0.145E+02 -.422E+00 -.413E+02 0.234E-02 0.144E-02 0.286E-02 -.117E+02 -.199E+03 0.108E+03 0.318E+01 0.233E+03 -.126E+03 0.861E+01 -.340E+02 0.180E+02 0.192E-02 -.374E-02 -.404E-03 0.117E+02 -.199E+03 -.108E+03 -.318E+01 0.233E+03 0.126E+03 -.861E+01 -.340E+02 -.180E+02 -.192E-02 -.374E-02 0.404E-03 0.117E+02 0.199E+03 -.108E+03 -.318E+01 -.233E+03 0.126E+03 -.861E+01 0.340E+02 -.180E+02 -.192E-02 0.374E-02 0.404E-03 -.117E+02 0.199E+03 0.108E+03 0.318E+01 -.233E+03 -.126E+03 0.861E+01 0.340E+02 0.180E+02 0.192E-02 0.374E-02 -.404E-03 0.139E+02 0.196E+03 0.106E+03 -.246E+02 -.229E+03 -.123E+03 0.107E+02 0.321E+02 0.172E+02 0.676E-03 -.151E-02 0.129E-02 -.139E+02 0.196E+03 -.106E+03 0.246E+02 -.229E+03 0.123E+03 -.107E+02 0.321E+02 -.172E+02 -.676E-03 -.151E-02 -.129E-02 -.139E+02 -.196E+03 -.106E+03 0.246E+02 0.229E+03 0.123E+03 -.107E+02 -.321E+02 -.172E+02 -.676E-03 0.151E-02 -.129E-02 0.139E+02 -.196E+03 0.106E+03 -.246E+02 0.229E+03 -.123E+03 0.107E+02 -.321E+02 0.172E+02 0.676E-03 0.151E-02 0.129E-02 0.263E+02 0.132E+01 -.222E+03 -.386E+02 -.545E+00 0.261E+03 0.123E+02 -.774E+00 -.394E+02 -.202E-03 -.141E-02 0.288E-02 -.263E+02 0.132E+01 0.222E+03 0.386E+02 -.545E+00 -.261E+03 -.123E+02 -.774E+00 0.394E+02 0.202E-03 -.141E-02 -.289E-02 -.263E+02 -.132E+01 0.222E+03 0.386E+02 0.545E+00 -.261E+03 -.123E+02 0.774E+00 0.394E+02 0.202E-03 0.141E-02 -.288E-02 0.263E+02 -.132E+01 -.222E+03 -.386E+02 0.545E+00 0.261E+03 0.123E+02 0.774E+00 -.394E+02 -.202E-03 0.141E-02 0.289E-02 -.248E+03 -.479E+02 -.114E+02 0.288E+03 0.544E+02 0.150E+02 -.405E+02 -.644E+01 -.357E+01 -.235E-02 0.102E-03 0.487E-03 0.248E+03 -.479E+02 0.114E+02 -.288E+03 0.544E+02 -.150E+02 0.405E+02 -.644E+01 0.357E+01 0.235E-02 0.102E-03 -.487E-03 0.248E+03 0.479E+02 0.114E+02 -.288E+03 -.544E+02 -.150E+02 0.405E+02 0.644E+01 0.357E+01 0.235E-02 -.102E-03 -.487E-03 -.248E+03 0.479E+02 -.114E+02 0.288E+03 -.544E+02 0.150E+02 -.405E+02 0.644E+01 -.357E+01 -.235E-02 -.102E-03 0.487E-03 -.275E+03 0.188E+02 -.421E+00 0.323E+03 -.203E+02 0.103E+01 -.474E+02 0.150E+01 -.668E+00 -.515E-02 0.886E-03 -.323E-03 0.275E+03 0.188E+02 0.421E+00 -.323E+03 -.203E+02 -.103E+01 0.474E+02 0.150E+01 0.668E+00 0.515E-02 0.887E-03 0.323E-03 0.275E+03 -.188E+02 0.421E+00 -.323E+03 0.203E+02 -.103E+01 0.474E+02 -.150E+01 0.668E+00 0.515E-02 -.886E-03 0.323E-03 -.275E+03 -.188E+02 -.421E+00 0.323E+03 0.203E+02 0.103E+01 -.474E+02 -.150E+01 -.668E+00 -.515E-02 -.887E-03 -.323E-03 -.637E+01 -.933E-06 -.117E+03 -.929E+01 0.295E-11 0.852E+02 0.156E+02 0.271E-19 0.317E+02 -.101E-02 -.183E-06 0.290E-02 0.637E+01 0.933E-06 0.117E+03 0.929E+01 -.249E-11 -.852E+02 -.156E+02 -.271E-19 -.317E+02 0.101E-02 0.183E-06 -.290E-02 -.383E+00 0.561E-05 -.102E+03 -.370E+01 0.750E-11 0.694E+02 0.406E+01 0.000E+00 0.331E+02 0.266E-02 0.675E-07 0.116E-03 0.383E+00 -.561E-05 0.102E+03 0.370E+01 -.115E-10 -.694E+02 -.406E+01 0.000E+00 -.331E+02 -.266E-02 -.675E-07 -.116E-03 0.218E+02 0.516E+02 -.696E+00 -.276E+02 -.189E+02 -.825E+01 0.584E+01 -.326E+02 0.899E+01 -.979E-03 0.617E-04 0.112E-02 -.218E+02 0.516E+02 0.696E+00 0.276E+02 -.189E+02 0.825E+01 -.584E+01 -.326E+02 -.899E+01 0.978E-03 0.619E-04 -.112E-02 -.218E+02 -.516E+02 0.696E+00 0.276E+02 0.189E+02 0.825E+01 -.584E+01 0.326E+02 -.899E+01 0.979E-03 -.617E-04 -.112E-02 0.218E+02 -.516E+02 -.696E+00 -.276E+02 0.189E+02 -.825E+01 0.584E+01 0.326E+02 0.899E+01 -.978E-03 -.619E-04 0.112E-02 0.194E+02 -.110E+03 0.136E+03 -.563E+02 0.104E+03 -.152E+03 0.369E+02 0.606E+01 0.159E+02 0.146E-02 -.171E-02 0.318E-02 -.194E+02 -.110E+03 -.136E+03 0.563E+02 0.104E+03 0.152E+03 -.369E+02 0.606E+01 -.159E+02 -.146E-02 -.171E-02 -.318E-02 -.194E+02 0.110E+03 -.136E+03 0.563E+02 -.104E+03 0.152E+03 -.369E+02 -.606E+01 -.159E+02 -.146E-02 0.171E-02 -.318E-02 0.194E+02 0.110E+03 0.136E+03 -.563E+02 -.104E+03 -.152E+03 0.369E+02 -.606E+01 0.159E+02 0.146E-02 0.171E-02 0.318E-02 0.244E+02 0.108E+03 0.966E+02 -.609E+02 -.955E+02 -.975E+02 0.365E+02 -.127E+02 0.874E+00 0.188E-02 -.126E-02 -.238E-02 -.244E+02 0.108E+03 -.966E+02 0.609E+02 -.955E+02 0.975E+02 -.365E+02 -.127E+02 -.874E+00 -.188E-02 -.126E-02 0.238E-02 -.244E+02 -.108E+03 -.966E+02 0.609E+02 0.955E+02 0.975E+02 -.365E+02 0.127E+02 -.874E+00 -.188E-02 0.126E-02 0.238E-02 0.244E+02 -.108E+03 0.966E+02 -.609E+02 0.955E+02 -.975E+02 0.365E+02 0.127E+02 0.874E+00 0.188E-02 0.126E-02 -.238E-02 -.211E+02 0.338E+02 -.266E+02 0.433E+02 -.122E+02 0.388E+02 -.222E+02 -.216E+02 -.122E+02 0.453E-04 -.269E-02 0.186E-02 0.211E+02 0.338E+02 0.266E+02 -.433E+02 -.122E+02 -.388E+02 0.222E+02 -.216E+02 0.122E+02 -.456E-04 -.269E-02 -.186E-02 0.211E+02 -.338E+02 0.266E+02 -.433E+02 0.122E+02 -.388E+02 0.222E+02 0.216E+02 0.122E+02 -.453E-04 0.269E-02 -.186E-02 -.211E+02 -.338E+02 -.266E+02 0.433E+02 0.122E+02 0.388E+02 -.222E+02 0.216E+02 -.122E+02 0.456E-04 0.269E-02 0.186E-02 0.304E+02 0.148E-04 -.516E+02 -.582E+02 0.105E-10 0.287E+02 0.278E+02 0.000E+00 0.229E+02 0.184E-02 0.143E-06 -.211E-03 -.304E+02 -.148E-04 0.516E+02 0.582E+02 -.114E-10 -.287E+02 -.278E+02 0.000E+00 -.229E+02 -.184E-02 -.143E-06 0.211E-03 -.737E+02 0.417E-05 -.325E+02 0.817E+02 -.282E-12 0.337E+02 -.796E+01 0.000E+00 -.107E+01 -.343E-03 -.304E-07 0.156E-03 0.737E+02 -.417E-05 0.325E+02 -.817E+02 0.339E-12 -.337E+02 0.796E+01 0.000E+00 0.107E+01 0.343E-03 0.304E-07 -.156E-03 0.291E+02 -.414E-06 -.929E+02 -.328E+02 0.457E-12 0.101E+03 0.372E+01 0.000E+00 -.759E+01 0.293E-03 -.264E-07 -.369E-03 -.291E+02 0.414E-06 0.929E+02 0.328E+02 -.383E-12 -.101E+03 -.372E+01 0.000E+00 0.759E+01 -.293E-03 0.264E-07 0.369E-03 -.533E+02 -.108E-05 -.375E+02 0.600E+02 0.161E-11 0.404E+02 -.673E+01 0.000E+00 -.288E+01 0.477E-03 0.226E-07 0.396E-04 0.533E+02 0.108E-05 0.375E+02 -.600E+02 -.195E-11 -.404E+02 0.673E+01 0.000E+00 0.288E+01 -.477E-03 -.226E-07 -.396E-04 0.482E+02 0.179E-05 -.880E+02 -.533E+02 0.169E-11 0.947E+02 0.517E+01 0.000E+00 -.666E+01 -.123E-03 -.284E-08 0.286E-03 -.482E+02 -.179E-05 0.880E+02 0.533E+02 -.228E-11 -.947E+02 -.517E+01 0.000E+00 0.666E+01 0.123E-03 0.284E-08 -.286E-03 -.355E+02 0.283E+02 -.483E+02 0.399E+02 -.304E+02 0.535E+02 -.437E+01 0.203E+01 -.516E+01 -.259E-03 0.180E-03 -.245E-03 0.355E+02 0.283E+02 0.483E+02 -.399E+02 -.304E+02 -.535E+02 0.437E+01 0.203E+01 0.516E+01 0.259E-03 0.180E-03 0.245E-03 0.355E+02 -.283E+02 0.483E+02 -.399E+02 0.304E+02 -.535E+02 0.437E+01 -.203E+01 0.516E+01 0.259E-03 -.180E-03 0.245E-03 -.355E+02 -.283E+02 -.483E+02 0.399E+02 0.304E+02 0.535E+02 -.437E+01 -.203E+01 -.516E+01 -.259E-03 -.180E-03 -.245E-03 0.387E+02 0.652E+02 0.221E+02 -.428E+02 -.713E+02 -.242E+02 0.402E+01 0.610E+01 0.214E+01 0.162E-05 0.186E-03 -.117E-05 -.387E+02 0.652E+02 -.221E+02 0.428E+02 -.713E+02 0.242E+02 -.402E+01 0.610E+01 -.214E+01 -.166E-05 0.187E-03 0.119E-05 -.387E+02 -.652E+02 -.221E+02 0.428E+02 0.713E+02 0.242E+02 -.402E+01 -.610E+01 -.214E+01 -.162E-05 -.186E-03 0.117E-05 0.387E+02 -.652E+02 0.221E+02 -.428E+02 0.713E+02 -.242E+02 0.402E+01 -.610E+01 0.214E+01 0.166E-05 -.187E-03 -.119E-05 -.620E+02 -.169E+02 0.480E+02 0.689E+02 0.163E+02 -.521E+02 -.686E+01 0.691E+00 0.406E+01 0.216E-03 -.313E-03 0.467E-04 0.620E+02 -.169E+02 -.480E+02 -.689E+02 0.163E+02 0.521E+02 0.686E+01 0.691E+00 -.406E+01 -.216E-03 -.313E-03 -.467E-04 0.620E+02 0.169E+02 -.480E+02 -.689E+02 -.163E+02 0.521E+02 0.686E+01 -.691E+00 -.406E+01 -.216E-03 0.313E-03 -.467E-04 -.620E+02 0.169E+02 0.480E+02 0.689E+02 -.163E+02 -.521E+02 -.686E+01 -.691E+00 0.406E+01 0.216E-03 0.313E-03 0.467E-04 -.243E+02 -.469E+02 -.247E+02 0.261E+02 0.506E+02 0.315E+02 -.181E+01 -.368E+01 -.676E+01 0.172E-03 -.405E-03 -.121E-03 0.243E+02 -.469E+02 0.247E+02 -.261E+02 0.506E+02 -.315E+02 0.181E+01 -.368E+01 0.676E+01 -.172E-03 -.405E-03 0.121E-03 0.243E+02 0.469E+02 0.247E+02 -.261E+02 -.506E+02 -.315E+02 0.181E+01 0.368E+01 0.676E+01 -.172E-03 0.405E-03 0.121E-03 -.243E+02 0.469E+02 -.247E+02 0.261E+02 -.506E+02 0.315E+02 -.181E+01 0.368E+01 -.676E+01 0.172E-03 0.405E-03 -.121E-03 -.493E+02 0.254E+02 0.650E+02 0.546E+02 -.254E+02 -.716E+02 -.527E+01 0.470E-02 0.654E+01 -.539E-04 -.535E-04 -.431E-04 0.493E+02 0.254E+02 -.650E+02 -.546E+02 -.254E+02 0.716E+02 0.527E+01 0.470E-02 -.654E+01 0.539E-04 -.535E-04 0.432E-04 0.493E+02 -.254E+02 -.650E+02 -.546E+02 0.254E+02 0.716E+02 0.527E+01 -.470E-02 -.654E+01 0.539E-04 0.535E-04 0.431E-04 -.493E+02 -.254E+02 0.650E+02 0.546E+02 0.254E+02 -.716E+02 -.527E+01 -.470E-02 0.654E+01 -.539E-04 0.535E-04 -.432E-04 -.328E+02 0.545E+02 -.238E+02 0.358E+02 -.590E+02 0.299E+02 -.302E+01 0.447E+01 -.604E+01 0.307E-05 -.120E-03 0.142E-03 0.328E+02 0.545E+02 0.238E+02 -.358E+02 -.590E+02 -.299E+02 0.302E+01 0.447E+01 0.604E+01 -.310E-05 -.120E-03 -.142E-03 0.328E+02 -.545E+02 0.238E+02 -.358E+02 0.590E+02 -.299E+02 0.302E+01 -.447E+01 0.604E+01 -.307E-05 0.120E-03 -.142E-03 -.328E+02 -.545E+02 -.238E+02 0.358E+02 0.590E+02 0.299E+02 -.302E+01 -.447E+01 -.604E+01 0.310E-05 0.120E-03 0.142E-03 -.436E+00 0.809E+02 -.376E+01 0.892E+00 -.887E+02 0.323E+01 -.479E+00 0.772E+01 0.500E+00 -.178E-03 0.207E-03 0.106E-03 0.436E+00 0.809E+02 0.376E+01 -.892E+00 -.887E+02 -.323E+01 0.479E+00 0.772E+01 -.500E+00 0.178E-03 0.207E-03 -.106E-03 0.436E+00 -.809E+02 0.376E+01 -.892E+00 0.887E+02 -.323E+01 0.479E+00 -.772E+01 -.500E+00 0.178E-03 -.207E-03 -.106E-03 -.436E+00 -.809E+02 -.376E+01 0.892E+00 0.887E+02 0.323E+01 -.479E+00 -.772E+01 0.500E+00 -.178E-03 -.207E-03 0.106E-03 0.445E+02 -.130E+02 0.218E+02 -.512E+02 0.149E+02 -.256E+02 0.670E+01 -.197E+01 0.378E+01 -.703E-04 -.223E-03 0.393E-04 -.445E+02 -.130E+02 -.218E+02 0.512E+02 0.149E+02 0.256E+02 -.670E+01 -.197E+01 -.378E+01 0.703E-04 -.223E-03 -.393E-04 -.445E+02 0.130E+02 -.218E+02 0.512E+02 -.149E+02 0.256E+02 -.670E+01 0.197E+01 -.378E+01 0.703E-04 0.223E-03 -.393E-04 0.445E+02 0.130E+02 0.218E+02 -.512E+02 -.149E+02 -.256E+02 0.670E+01 0.197E+01 0.378E+01 -.703E-04 0.223E-03 0.393E-04 -.597E+02 0.547E-05 0.148E+02 0.667E+02 0.183E-11 -.172E+02 -.703E+01 -.339E-20 0.236E+01 -.775E-04 0.297E-07 0.177E-04 0.597E+02 -.547E-05 -.148E+02 -.667E+02 -.201E-11 0.172E+02 0.703E+01 0.339E-20 -.236E+01 0.775E-04 -.297E-07 -.177E-04 0.132E+02 0.121E-05 -.796E+02 -.136E+02 0.193E-11 0.878E+02 0.469E+00 -.212E-21 -.812E+01 0.209E-03 -.575E-08 -.161E-03 -.132E+02 -.121E-05 0.796E+02 0.136E+02 -.126E-11 -.878E+02 -.469E+00 0.212E-21 0.812E+01 -.209E-03 0.575E-08 0.161E-03 ----------------------------------------------------------------------------------------------- -.164E-09 -.234E-09 0.525E-10 -.888E-14 0.481E-12 -.171E-12 -.612E-13 0.175E-13 -.160E-13 0.107E-11 0.943E-13 0.152E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39944 0.00000 3.91753 0.013291 -0.000000 0.021612 5.51347 0.00000 5.43142 -0.013291 -0.000000 -0.021612 2.97878 0.00000 8.70414 0.010595 -0.000000 -0.009830 15.93413 0.00000 0.64481 -0.010595 -0.000000 0.009830 22.88246 4.96875 7.84432 0.014612 -0.025645 0.015837 15.78771 4.96875 1.43990 -0.014612 -0.025645 -0.015837 5.90908 3.01019 1.47226 -0.014612 0.025645 -0.015837 13.00383 3.01019 7.87668 0.014612 0.025645 0.015837 9.45645 0.00000 4.67447 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51714 3.98947 4.69065 -0.000000 -0.000000 0.000000 14.39577 3.98947 4.65829 -0.000000 -0.000000 0.000000 19.57322 4.00480 2.25788 0.003222 -0.017874 -0.028917 19.09696 4.00480 7.02634 -0.003222 -0.017874 0.028917 9.21833 3.97414 7.05870 -0.003222 0.017874 0.028917 9.69458 3.97414 2.29024 0.003222 0.017874 -0.028917 21.22418 5.27187 4.77445 -0.056151 -0.015354 0.015978 17.44599 5.27187 4.50978 0.056151 -0.015354 -0.015978 7.56736 2.70707 4.54214 0.056151 0.015354 -0.015978 11.34555 2.70707 4.80681 -0.056151 0.015354 0.015978 16.98220 2.73150 9.24694 0.018093 -0.017282 -0.019376 21.68797 2.73150 0.03728 -0.018093 -0.017282 0.019376 11.80934 5.24744 0.06964 -0.018093 0.017282 0.019376 7.10357 5.24744 9.27930 0.018093 0.017282 -0.019376 3.93084 0.00000 2.50916 -0.021550 -0.000000 0.003785 14.98207 0.00000 6.83979 0.021550 -0.000000 -0.003785 2.22982 0.00000 5.61162 0.001030 -0.000000 0.027812 16.68309 0.00000 3.73733 -0.001030 -0.000000 -0.027812 23.29323 6.18398 1.23777 -0.013308 -0.003129 0.000628 15.37695 6.18398 8.04645 0.013308 -0.003129 -0.000628 5.49831 1.79496 8.07881 0.013308 0.003129 -0.000628 13.41460 1.79496 1.27013 -0.013308 0.003129 0.000628 20.36442 3.85830 8.60770 0.020419 0.030288 -0.030708 18.30575 3.85830 0.67652 -0.020419 0.030288 0.030708 8.42712 4.12064 0.70888 -0.020419 -0.030288 0.030708 10.48579 4.12064 8.64006 0.020419 -0.030288 -0.030708 20.81372 4.13833 3.91551 0.001287 0.029971 -0.023613 17.85645 4.13833 5.36871 -0.001287 0.029971 0.023613 7.97782 3.84061 5.40107 -0.001287 -0.029971 0.023613 10.93509 3.84061 3.94788 0.001287 -0.029971 -0.023613 20.63979 5.12165 6.12080 0.037085 -0.002217 0.021046 18.03038 5.12165 3.16342 -0.037085 -0.002217 -0.021046 8.15175 2.85730 3.19579 -0.037085 0.002217 -0.021046 10.76116 2.85730 6.15316 0.037085 0.002217 0.021046 20.78159 6.56687 4.15421 -0.003873 -0.011548 -0.010859 17.88859 6.56687 5.13001 0.003873 -0.011548 0.010859 8.00995 1.41208 5.16238 0.003873 0.011548 0.010859 10.90296 1.41208 4.18657 -0.003873 0.011548 -0.010859 20.32338 1.44158 8.86203 -0.016025 -0.026183 -0.000793 18.34680 1.44158 0.42219 0.016025 -0.026183 0.000793 8.46816 6.53736 0.45455 0.016025 0.026183 0.000793 10.44475 6.53736 8.89439 -0.016025 0.026183 -0.000793 21.16220 2.91567 1.42144 -0.020216 -0.008734 -0.008336 17.50798 2.91567 7.86278 0.020216 -0.008734 0.008336 7.62934 5.06327 7.89514 0.020216 0.008734 0.008336 11.28357 5.06327 1.45381 -0.020216 0.008734 -0.008336 22.70940 5.34330 4.87454 0.065303 0.003379 0.055056 15.96077 5.34330 4.40969 -0.065303 0.003379 -0.055056 6.08214 2.63564 4.44205 -0.065303 -0.003379 -0.055056 12.83077 2.63564 4.90690 0.065303 -0.003379 0.055056 3.39955 2.68090 0.10994 0.013671 0.008231 -0.023552 15.51336 2.68090 9.23901 -0.013671 0.008231 0.023552 25.39200 5.29804 9.20665 -0.013671 -0.008231 0.023552 13.27818 5.29804 0.07758 0.013671 -0.008231 -0.023552 0.75255 0.00000 1.94942 -0.090739 -0.000000 -0.096398 18.16036 0.00000 7.39953 0.090739 -0.000000 0.096398 9.98736 0.00000 6.62078 -0.021709 -0.000000 0.051065 8.92555 0.00000 2.72817 0.021709 -0.000000 -0.051065 3.56755 2.73282 6.04234 0.044307 0.050624 0.019818 15.34536 2.73282 3.30661 -0.044307 0.050624 -0.019818 25.22399 5.24612 3.27425 -0.044307 -0.050624 -0.019818 13.44619 5.24612 6.00998 0.044307 -0.050624 0.019818 20.28807 5.80321 1.50810 -0.070194 -0.008688 0.032998 18.38211 5.80321 7.77613 0.070194 -0.008688 -0.032998 8.50348 2.17573 7.80849 0.070194 0.008688 -0.032998 10.40943 2.17573 1.54046 -0.070194 0.008688 0.032998 19.78719 2.23289 6.20109 -0.059065 0.005045 -0.014378 18.88298 2.23289 3.08313 0.059065 0.005045 0.014378 9.00435 5.74605 3.11549 0.059065 -0.005045 0.014378 9.90856 5.74605 6.23345 -0.059065 -0.005045 -0.014378 3.62872 2.99948 3.14196 -0.001474 0.019029 0.024014 15.28419 2.99948 6.20698 0.001474 0.019029 -0.024014 25.16283 4.97946 6.17462 0.001474 -0.019029 -0.024014 13.50735 4.97946 3.10960 -0.001474 -0.019029 0.024014 12.21047 0.00000 7.94129 0.036522 -0.000000 -0.024134 6.70244 0.00000 1.40766 -0.036522 -0.000000 0.024134 1.72400 0.00000 2.09728 0.008051 -0.000000 0.080721 17.18891 0.00000 7.25166 -0.008051 -0.000000 -0.080721 0.33680 0.00000 2.82813 0.029964 -0.000000 -0.003059 18.57611 0.00000 6.52082 -0.029964 -0.000000 0.003059 10.89984 0.00000 7.02757 0.037083 -0.000000 0.026573 8.01307 0.00000 2.32137 -0.037083 -0.000000 -0.026573 9.39474 0.00000 7.39066 -0.021183 -0.000000 -0.014806 9.51817 0.00000 1.95829 0.021183 -0.000000 0.014806 4.18553 2.42127 6.77197 0.012319 0.006864 0.017240 14.72738 2.42127 2.57697 -0.012319 0.006864 -0.017240 24.60601 5.55767 2.54461 -0.012319 -0.006864 -0.017240 14.06416 5.55767 6.73961 0.012319 -0.006864 0.017240 3.05625 1.92594 5.77316 0.009870 -0.020474 0.010091 15.85666 1.92594 3.57579 -0.009870 -0.020474 -0.010091 25.73529 6.05300 3.54343 -0.009870 0.020474 -0.010091 12.93488 6.05300 5.74079 0.009870 0.020474 0.010091 21.14427 5.72155 1.02784 0.027919 -0.003756 0.010389 17.52591 5.72155 8.25638 -0.027919 -0.003756 -0.010389 7.64727 2.25739 8.28874 -0.027919 0.003756 -0.010389 11.26564 2.25739 1.06020 0.027919 0.003756 0.010389 20.53483 6.25899 2.34824 0.030527 0.009071 0.047859 18.13535 6.25899 6.93598 -0.030527 0.009071 -0.047859 8.25671 1.71996 6.96834 -0.030527 -0.009071 -0.047859 10.65620 1.71996 2.38061 0.030527 -0.009071 0.047859 20.41715 2.22591 5.45745 -0.003257 0.021938 -0.034996 18.25302 2.22591 3.82677 0.003257 0.021938 0.034996 8.37439 5.75304 3.85913 0.003257 -0.021938 0.034996 10.53852 5.75304 5.48981 -0.003257 -0.021938 -0.034996 20.17722 1.68921 6.92171 0.020021 -0.012203 0.019772 18.49295 1.68921 2.36252 -0.020021 -0.012203 -0.019772 8.61432 6.28973 2.39488 -0.020021 0.012203 -0.019772 10.29859 6.28973 6.95407 0.020021 0.012203 0.019772 3.68180 2.01444 3.07268 0.003762 -0.023449 -0.019398 15.23111 2.01444 6.27627 -0.003762 -0.023449 0.019398 25.10974 5.96450 6.24390 -0.003762 0.023449 0.019398 13.56043 5.96450 3.04032 0.003762 0.023449 -0.019398 22.55031 3.23151 2.60417 -0.017313 -0.036486 0.006297 16.11987 3.23151 6.68005 0.017313 -0.036486 -0.006297 6.24123 4.74743 6.71241 0.017313 0.036486 -0.006297 12.67168 4.74743 2.63654 -0.017313 0.036486 0.006297 13.16167 0.00000 7.65232 0.000354 -0.000000 0.014789 5.75124 0.00000 1.69663 -0.000354 -0.000000 -0.014789 12.17884 0.00000 8.92183 0.041366 -0.000000 0.022048 6.73407 0.00000 0.42711 -0.041366 -0.000000 -0.022048 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1470488357 eV energy without entropy= -689.1470488357 energy(sigma->0) = -689.14704884 d Force = 0.3611343E-02[ 0.188E-02, 0.535E-02] d Energy = 0.3758583E-02-0.147E-03 d Force =-0.5257115E+01[-0.526E+01,-0.525E+01] d Ewald =-0.4150902E+01-0.111E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.7784212E-03 (-0.8502966E-02) number of electron 559.9999909 magnetization augmentation part 35.1198552 magnetization free energy = -0.676369301863E+03 energy without entropy= -0.676369301863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1496814E-03 (-0.2147627E-03) number of electron 559.9999909 magnetization augmentation part 35.1222628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0843 1.0843 free energy = -0.676369451544E+03 energy without entropy= -0.676369451544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2619378E-04 (-0.8482772E-05) number of electron 559.9999909 magnetization augmentation part 35.1232475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4570 1.0959 1.8182 free energy = -0.676369425350E+03 energy without entropy= -0.676369425350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.4313661E-05 (-0.3011006E-05) number of electron 559.9999909 magnetization augmentation part 35.1232475 magnetization free energy = -0.676369421037E+03 energy without entropy= -0.676369421037E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2087 2 -35.2087 3 -34.9044 4 -34.9044 5 -34.7976 6 -34.7976 7 -34.7976 8 -34.7976 9 -38.8280 10 -38.9938 11 -38.8243 12 -38.8243 13 -38.8124 14 -38.8124 15 -38.8124 16 -38.8124 17 -94.9806 18 -94.9806 19 -94.9806 20 -94.9806 21 -94.6831 22 -94.6831 23 -94.6831 24 -94.6831 25 -93.7203 26 -93.7203 27 -93.2019 28 -93.2019 29 -93.0398 30 -93.0398 31 -93.0398 32 -93.0398 33 -74.2757 34 -74.2757 35 -74.2757 36 -74.2757 37 -74.4954 38 -74.4954 39 -74.4954 40 -74.4954 41 -74.4592 42 -74.4592 43 -74.4592 44 -74.4592 45 -74.6491 46 -74.6491 47 -74.6491 48 -74.6491 49 -74.4303 50 -74.4303 51 -74.4303 52 -74.4303 53 -74.3378 54 -74.3377 55 -74.3378 56 -74.3377 57 -74.5811 58 -74.5811 59 -74.5811 60 -74.5811 61 -74.0147 62 -74.0147 63 -74.0147 64 -74.0147 65 -75.0025 66 -75.0025 67 -74.6569 68 -74.6569 69 -74.9103 70 -74.9103 71 -74.9103 72 -74.9103 73 -74.7485 74 -74.7485 75 -74.7485 76 -74.7485 77 -75.1582 78 -75.1581 79 -75.1582 80 -75.1581 81 -74.9577 82 -74.9577 83 -74.9577 84 -74.9577 85 -74.9172 86 -74.9172 87 -38.5435 88 -38.5435 89 -38.8977 90 -38.8977 91 -37.8099 92 -37.8099 93 -38.7614 94 -38.7614 95 -38.0634 96 -38.0634 97 -38.0634 98 -38.0634 99 -38.3812 100 -38.3812 101 -38.3812 102 -38.3812 103 -38.2086 104 -38.2086 105 -38.2086 106 -38.2086 107 -38.3624 108 -38.3623 109 -38.3624 110 -38.3623 111 -38.8855 112 -38.8855 113 -38.8855 114 -38.8855 115 -38.6560 116 -38.6560 117 -38.6560 118 -38.6560 119 -38.4623 120 -38.4623 121 -38.4623 122 -38.4623 123 -38.2603 124 -38.2603 125 -38.2603 126 -38.2603 127 -38.3901 128 -38.3901 129 -38.5692 130 -38.5692 E-fermi : 0.0064 XC(G=0): -8.6864 alpha+bet : -7.9421 Fermi energy: 0.0064366468 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9350 2.00000 2 -27.9350 2.00000 3 -27.6463 2.00000 4 -27.6462 2.00000 5 -27.5347 2.00000 6 -27.5346 2.00000 7 -27.5293 2.00000 8 -27.5291 2.00000 9 -23.4459 2.00000 10 -23.4363 2.00000 11 -23.3775 2.00000 12 -23.3742 2.00000 13 -23.1239 2.00000 14 -23.1183 2.00000 15 -23.0636 2.00000 16 -23.0589 2.00000 17 -19.9282 2.00000 18 -19.8863 2.00000 19 -19.8842 2.00000 20 -19.8388 2.00000 21 -19.7873 2.00000 22 -19.7629 2.00000 23 -19.7406 2.00000 24 -19.7388 2.00000 25 -19.6651 2.00000 26 -19.6505 2.00000 27 -19.6483 2.00000 28 -19.6403 2.00000 29 -19.5618 2.00000 30 -19.5537 2.00000 31 -19.5537 2.00000 32 -19.5481 2.00000 33 -19.5282 2.00000 34 -19.5240 2.00000 35 -19.4850 2.00000 36 -19.4771 2.00000 37 -19.2891 2.00000 38 -19.2544 2.00000 39 -19.2071 2.00000 40 -19.2058 2.00000 41 -19.2050 2.00000 42 -19.1837 2.00000 43 -19.1702 2.00000 44 -19.1662 2.00000 45 -19.1536 2.00000 46 -19.1393 2.00000 47 -19.1053 2.00000 48 -19.0867 2.00000 49 -19.0844 2.00000 50 -19.0377 2.00000 51 -18.9667 2.00000 52 -18.9275 2.00000 53 -18.9227 2.00000 54 -18.9112 2.00000 55 -18.8822 2.00000 56 -18.8696 2.00000 57 -18.8622 2.00000 58 -18.8612 2.00000 59 -18.8195 2.00000 60 -18.8010 2.00000 61 -18.7653 2.00000 62 -18.7409 2.00000 63 -13.3901 2.00000 64 -13.3884 2.00000 65 -12.8258 2.00000 66 -12.8192 2.00000 67 -12.7857 2.00000 68 -12.7817 2.00000 69 -12.6769 2.00000 70 -12.6743 2.00000 71 -11.4546 2.00000 72 -11.4545 2.00000 73 -11.4410 2.00000 74 -11.4385 2.00000 75 -11.4086 2.00000 76 -11.4086 2.00000 77 -11.1840 2.00000 78 -11.1812 2.00000 79 -11.1585 2.00000 80 -11.1530 2.00000 81 -11.1448 2.00000 82 -11.1437 2.00000 83 -11.1133 2.00000 84 -11.1039 2.00000 85 -11.0875 2.00000 86 -11.0809 2.00000 87 -11.0528 2.00000 88 -11.0501 2.00000 89 -11.0343 2.00000 90 -11.0278 2.00000 91 -11.0267 2.00000 92 -11.0250 2.00000 93 -11.0154 2.00000 94 -11.0132 2.00000 95 -9.4448 2.00000 96 -9.2688 2.00000 97 -9.2422 2.00000 98 -9.0650 2.00000 99 -9.0610 2.00000 100 -8.8167 2.00000 101 -8.8133 2.00000 102 -8.6584 2.00000 103 -8.0051 2.00000 104 -7.8316 2.00000 105 -7.8288 2.00000 106 -7.7139 2.00000 107 -7.6934 2.00000 108 -7.6732 2.00000 109 -7.6344 2.00000 110 -7.5987 2.00000 111 -7.5962 2.00000 112 -7.5039 2.00000 113 -7.4930 2.00000 114 -7.4552 2.00000 115 -7.4445 2.00000 116 -7.4360 2.00000 117 -7.3881 2.00000 118 -7.3498 2.00000 119 -7.3084 2.00000 120 -7.2905 2.00000 121 -7.2868 2.00000 122 -7.2282 2.00000 123 -7.1777 2.00000 124 -7.0593 2.00000 125 -7.0076 2.00000 126 -6.9766 2.00000 127 -6.9667 2.00000 128 -6.8614 2.00000 129 -6.7678 2.00000 130 -6.7429 2.00000 131 -6.6436 2.00000 132 -6.6419 2.00000 133 -6.6179 2.00000 134 -6.5781 2.00000 135 -6.5548 2.00000 136 -6.4908 2.00000 137 -6.3692 2.00000 138 -6.3477 2.00000 139 -6.3465 2.00000 140 -6.2167 2.00000 141 -6.2154 2.00000 142 -6.1857 2.00000 143 -6.0743 2.00000 144 -6.0673 2.00000 145 -5.9281 2.00000 146 -5.9275 2.00000 147 -5.7332 2.00000 148 -5.6933 2.00000 149 -5.3381 2.00000 150 -5.2828 2.00000 151 -5.1860 2.00000 152 -5.1728 2.00000 153 -4.9225 2.00000 154 -4.8477 2.00000 155 -4.8270 2.00000 156 -4.8221 2.00000 157 -4.7420 2.00000 158 -4.6482 2.00000 159 -4.5664 2.00000 160 -4.5568 2.00000 161 -4.5408 2.00000 162 -4.4492 2.00000 163 -4.4244 2.00000 164 -4.3707 2.00000 165 -4.3160 2.00000 166 -4.2847 2.00000 167 -4.1188 2.00000 168 -4.1024 2.00000 169 -3.7979 2.00000 170 -3.7462 2.00000 171 -3.7287 2.00000 172 -3.6757 2.00000 173 -3.6331 2.00000 174 -3.5900 2.00000 175 -3.5173 2.00000 176 -3.4930 2.00000 177 -3.4486 2.00000 178 -3.4447 2.00000 179 -3.4014 2.00000 180 -3.3458 2.00000 181 -3.2637 2.00000 182 -3.2460 2.00000 183 -3.2400 2.00000 184 -3.2354 2.00000 185 -3.1922 2.00000 186 -3.1692 2.00000 187 -3.1624 2.00000 188 -3.1211 2.00000 189 -3.1149 2.00000 190 -3.0899 2.00000 191 -3.0433 2.00000 192 -2.9818 2.00000 193 -2.9574 2.00000 194 -2.9484 2.00000 195 -2.8979 2.00000 196 -2.8437 2.00000 197 -2.8272 2.00000 198 -2.8178 2.00000 199 -2.8091 2.00000 200 -2.7414 2.00000 201 -2.7371 2.00000 202 -2.6670 2.00000 203 -2.5800 2.00000 204 -2.5673 2.00000 205 -2.5472 2.00000 206 -2.5291 2.00000 207 -2.5128 2.00000 208 -2.4857 2.00000 209 -2.3985 2.00000 210 -2.3791 2.00000 211 -2.3152 2.00000 212 -2.2658 2.00000 213 -2.2459 2.00000 214 -2.2227 2.00000 215 -2.1852 2.00000 216 -2.1575 2.00000 217 -2.1239 2.00000 218 -2.1194 2.00000 219 -2.0254 2.00000 220 -2.0007 2.00000 221 -1.9817 2.00000 222 -1.9597 2.00000 223 -1.8909 2.00000 224 -1.7765 2.00000 225 -1.7597 2.00000 226 -1.7538 2.00000 227 -1.7211 2.00000 228 -1.6996 2.00000 229 -1.5819 2.00000 230 -1.5738 2.00000 231 -1.5155 2.00000 232 -1.5151 2.00000 233 -1.4764 2.00000 234 -1.4692 2.00000 235 -1.3751 2.00000 236 -1.3600 2.00000 237 -1.2999 2.00000 238 -1.2736 2.00000 239 -1.2554 2.00000 240 -1.1908 2.00000 241 -1.1808 2.00000 242 -1.1621 2.00000 243 -1.1541 2.00000 244 -1.1441 2.00000 245 -1.1212 2.00000 246 -1.0789 2.00000 247 -1.0730 2.00000 248 -1.0436 2.00000 249 -1.0272 2.00000 250 -1.0202 2.00000 251 -1.0176 2.00000 252 -0.9576 2.00000 253 -0.9437 2.00000 254 -0.9398 2.00000 255 -0.9287 2.00000 256 -0.8965 2.00000 257 -0.8875 2.00000 258 -0.8748 2.00000 259 -0.8699 2.00000 260 -0.8611 2.00000 261 -0.8316 2.00000 262 -0.8249 2.00000 263 -0.8105 2.00000 264 -0.8067 2.00000 265 -0.7832 2.00000 266 -0.7663 2.00000 267 -0.7316 2.00000 268 -0.7092 2.00000 269 -0.7028 2.00000 270 -0.6805 2.00000 271 -0.6314 2.00000 272 -0.6236 2.00000 273 -0.6171 2.00000 274 -0.6083 2.00000 275 -0.5533 2.00000 276 -0.5401 2.00000 277 -0.5315 2.00000 278 -0.5277 2.00000 279 -0.3296 2.00000 280 -0.3162 2.00000 281 4.6787 0.00000 282 5.7960 0.00000 283 6.0206 0.00000 284 6.3573 0.00000 285 6.4464 0.00000 286 6.6219 0.00000 287 6.6570 0.00000 288 6.7304 0.00000 289 6.8753 0.00000 290 6.9440 0.00000 291 7.0778 0.00000 292 7.1197 0.00000 293 7.1594 0.00000 294 7.2333 0.00000 295 7.3139 0.00000 296 7.3405 0.00000 297 7.3864 0.00000 298 7.4868 0.00000 299 7.5862 0.00000 300 7.6702 0.00000 301 7.7028 0.00000 302 7.7069 0.00000 303 7.7670 0.00000 304 7.7830 0.00000 305 7.8186 0.00000 306 7.8607 0.00000 307 7.8654 0.00000 308 7.9166 0.00000 309 7.9387 0.00000 310 8.0296 0.00000 311 8.0584 0.00000 312 8.0779 0.00000 313 8.1104 0.00000 314 8.1173 0.00000 315 8.1706 0.00000 316 8.1754 0.00000 317 8.2114 0.00000 318 8.2137 0.00000 319 8.2442 0.00000 320 8.2809 0.00000 321 8.2860 0.00000 322 8.3064 0.00000 323 8.3612 0.00000 324 8.4491 0.00000 325 8.4564 0.00000 326 8.4675 0.00000 327 8.5171 0.00000 328 8.5348 0.00000 329 8.5592 0.00000 330 8.6407 0.00000 331 8.7025 0.00000 332 8.7027 0.00000 333 8.7337 0.00000 334 8.7363 0.00000 335 8.7386 0.00000 336 8.7905 0.00000 337 8.8071 0.00000 338 8.8438 0.00000 339 8.9407 0.00000 340 8.9642 0.00000 341 8.9682 0.00000 342 9.0076 0.00000 343 9.0331 0.00000 344 9.0445 0.00000 345 9.0448 0.00000 346 9.0537 0.00000 347 9.1535 0.00000 348 9.1782 0.00000 349 9.2122 0.00000 350 9.2367 0.00000 351 9.2556 0.00000 352 9.3306 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9350 2.00000 2 -27.9350 2.00000 3 -27.6462 2.00000 4 -27.6462 2.00000 5 -27.5346 2.00000 6 -27.5346 2.00000 7 -27.5292 2.00000 8 -27.5292 2.00000 9 -23.4451 2.00000 10 -23.4371 2.00000 11 -23.3783 2.00000 12 -23.3733 2.00000 13 -23.1244 2.00000 14 -23.1178 2.00000 15 -23.0631 2.00000 16 -23.0594 2.00000 17 -19.9281 2.00000 18 -19.8866 2.00000 19 -19.8832 2.00000 20 -19.8408 2.00000 21 -19.7848 2.00000 22 -19.7615 2.00000 23 -19.7424 2.00000 24 -19.7397 2.00000 25 -19.6655 2.00000 26 -19.6502 2.00000 27 -19.6490 2.00000 28 -19.6406 2.00000 29 -19.5632 2.00000 30 -19.5547 2.00000 31 -19.5514 2.00000 32 -19.5472 2.00000 33 -19.5268 2.00000 34 -19.5257 2.00000 35 -19.4809 2.00000 36 -19.4806 2.00000 37 -19.2869 2.00000 38 -19.2559 2.00000 39 -19.2117 2.00000 40 -19.2095 2.00000 41 -19.2014 2.00000 42 -19.1836 2.00000 43 -19.1687 2.00000 44 -19.1684 2.00000 45 -19.1516 2.00000 46 -19.1395 2.00000 47 -19.1013 2.00000 48 -19.0895 2.00000 49 -19.0781 2.00000 50 -19.0430 2.00000 51 -18.9657 2.00000 52 -18.9287 2.00000 53 -18.9224 2.00000 54 -18.9116 2.00000 55 -18.8828 2.00000 56 -18.8688 2.00000 57 -18.8613 2.00000 58 -18.8613 2.00000 59 -18.8198 2.00000 60 -18.8009 2.00000 61 -18.7654 2.00000 62 -18.7409 2.00000 63 -13.3893 2.00000 64 -13.3892 2.00000 65 -12.8230 2.00000 66 -12.8223 2.00000 67 -12.7839 2.00000 68 -12.7834 2.00000 69 -12.6756 2.00000 70 -12.6751 2.00000 71 -11.4548 2.00000 72 -11.4544 2.00000 73 -11.4402 2.00000 74 -11.4393 2.00000 75 -11.4087 2.00000 76 -11.4085 2.00000 77 -11.1827 2.00000 78 -11.1826 2.00000 79 -11.1574 2.00000 80 -11.1570 2.00000 81 -11.1431 2.00000 82 -11.1427 2.00000 83 -11.1094 2.00000 84 -11.1093 2.00000 85 -11.0836 2.00000 86 -11.0835 2.00000 87 -11.0514 2.00000 88 -11.0513 2.00000 89 -11.0319 2.00000 90 -11.0315 2.00000 91 -11.0257 2.00000 92 -11.0255 2.00000 93 -11.0142 2.00000 94 -11.0142 2.00000 95 -9.4337 2.00000 96 -9.2978 2.00000 97 -9.2272 2.00000 98 -9.1007 2.00000 99 -8.9980 2.00000 100 -8.8706 2.00000 101 -8.7779 2.00000 102 -8.6664 2.00000 103 -7.9932 2.00000 104 -7.8631 2.00000 105 -7.8323 2.00000 106 -7.6941 2.00000 107 -7.6836 2.00000 108 -7.6674 2.00000 109 -7.6303 2.00000 110 -7.6267 2.00000 111 -7.5589 2.00000 112 -7.5537 2.00000 113 -7.4687 2.00000 114 -7.4439 2.00000 115 -7.4320 2.00000 116 -7.4190 2.00000 117 -7.3875 2.00000 118 -7.3759 2.00000 119 -7.3035 2.00000 120 -7.3008 2.00000 121 -7.2740 2.00000 122 -7.2366 2.00000 123 -7.1514 2.00000 124 -7.0708 2.00000 125 -7.0011 2.00000 126 -6.9991 2.00000 127 -6.9724 2.00000 128 -6.9317 2.00000 129 -6.7340 2.00000 130 -6.7081 2.00000 131 -6.6802 2.00000 132 -6.6399 2.00000 133 -6.5852 2.00000 134 -6.5730 2.00000 135 -6.5341 2.00000 136 -6.4910 2.00000 137 -6.4095 2.00000 138 -6.3591 2.00000 139 -6.3185 2.00000 140 -6.2343 2.00000 141 -6.2053 2.00000 142 -6.1871 2.00000 143 -6.0703 2.00000 144 -6.0688 2.00000 145 -5.9355 2.00000 146 -5.9182 2.00000 147 -5.7244 2.00000 148 -5.7024 2.00000 149 -5.3227 2.00000 150 -5.2918 2.00000 151 -5.2097 2.00000 152 -5.1677 2.00000 153 -4.8940 2.00000 154 -4.8816 2.00000 155 -4.8208 2.00000 156 -4.7616 2.00000 157 -4.7388 2.00000 158 -4.7019 2.00000 159 -4.5648 2.00000 160 -4.5548 2.00000 161 -4.4948 2.00000 162 -4.4753 2.00000 163 -4.4106 2.00000 164 -4.3941 2.00000 165 -4.3081 2.00000 166 -4.3062 2.00000 167 -4.1284 2.00000 168 -4.0981 2.00000 169 -3.8091 2.00000 170 -3.7597 2.00000 171 -3.7076 2.00000 172 -3.6739 2.00000 173 -3.6204 2.00000 174 -3.5926 2.00000 175 -3.5433 2.00000 176 -3.4978 2.00000 177 -3.4597 2.00000 178 -3.4421 2.00000 179 -3.3878 2.00000 180 -3.3701 2.00000 181 -3.2518 2.00000 182 -3.2469 2.00000 183 -3.2260 2.00000 184 -3.2167 2.00000 185 -3.1699 2.00000 186 -3.1612 2.00000 187 -3.1584 2.00000 188 -3.1523 2.00000 189 -3.1141 2.00000 190 -3.0858 2.00000 191 -3.0475 2.00000 192 -2.9646 2.00000 193 -2.9576 2.00000 194 -2.9298 2.00000 195 -2.9064 2.00000 196 -2.8872 2.00000 197 -2.8593 2.00000 198 -2.8209 2.00000 199 -2.7902 2.00000 200 -2.7317 2.00000 201 -2.6917 2.00000 202 -2.6812 2.00000 203 -2.5764 2.00000 204 -2.5559 2.00000 205 -2.5414 2.00000 206 -2.5364 2.00000 207 -2.5064 2.00000 208 -2.4923 2.00000 209 -2.4087 2.00000 210 -2.3772 2.00000 211 -2.2960 2.00000 212 -2.2954 2.00000 213 -2.2220 2.00000 214 -2.2103 2.00000 215 -2.1872 2.00000 216 -2.1569 2.00000 217 -2.1217 2.00000 218 -2.1082 2.00000 219 -2.0949 2.00000 220 -2.0019 2.00000 221 -1.9760 2.00000 222 -1.9491 2.00000 223 -1.8692 2.00000 224 -1.7725 2.00000 225 -1.7722 2.00000 226 -1.7578 2.00000 227 -1.7215 2.00000 228 -1.7108 2.00000 229 -1.5761 2.00000 230 -1.5754 2.00000 231 -1.5083 2.00000 232 -1.5044 2.00000 233 -1.4873 2.00000 234 -1.4359 2.00000 235 -1.3817 2.00000 236 -1.3687 2.00000 237 -1.3080 2.00000 238 -1.2731 2.00000 239 -1.2630 2.00000 240 -1.1827 2.00000 241 -1.1770 2.00000 242 -1.1601 2.00000 243 -1.1505 2.00000 244 -1.1336 2.00000 245 -1.1222 2.00000 246 -1.0892 2.00000 247 -1.0790 2.00000 248 -1.0697 2.00000 249 -1.0199 2.00000 250 -1.0047 2.00000 251 -0.9927 2.00000 252 -0.9794 2.00000 253 -0.9750 2.00000 254 -0.9482 2.00000 255 -0.9189 2.00000 256 -0.9084 2.00000 257 -0.8918 2.00000 258 -0.8760 2.00000 259 -0.8695 2.00000 260 -0.8451 2.00000 261 -0.8392 2.00000 262 -0.8120 2.00000 263 -0.7913 2.00000 264 -0.7683 2.00000 265 -0.7607 2.00000 266 -0.7584 2.00000 267 -0.7543 2.00000 268 -0.7469 2.00000 269 -0.6983 2.00000 270 -0.6963 2.00000 271 -0.6580 2.00000 272 -0.6264 2.00000 273 -0.6237 2.00000 274 -0.5995 2.00000 275 -0.5556 2.00000 276 -0.5470 2.00000 277 -0.5395 2.00000 278 -0.4810 2.00000 279 -0.3376 2.00000 280 -0.3270 2.00000 281 5.0438 0.00000 282 5.1840 0.00000 283 6.1173 0.00000 284 6.2214 0.00000 285 6.4794 0.00000 286 6.6577 0.00000 287 6.6706 0.00000 288 6.7704 0.00000 289 6.9252 0.00000 290 7.0242 0.00000 291 7.1272 0.00000 292 7.2148 0.00000 293 7.2822 0.00000 294 7.3274 0.00000 295 7.3432 0.00000 296 7.3532 0.00000 297 7.4024 0.00000 298 7.5290 0.00000 299 7.5718 0.00000 300 7.5999 0.00000 301 7.6582 0.00000 302 7.6587 0.00000 303 7.7359 0.00000 304 7.7701 0.00000 305 7.8045 0.00000 306 7.8197 0.00000 307 7.9017 0.00000 308 7.9540 0.00000 309 7.9545 0.00000 310 7.9667 0.00000 311 7.9854 0.00000 312 8.0310 0.00000 313 8.0764 0.00000 314 8.0804 0.00000 315 8.1101 0.00000 316 8.1415 0.00000 317 8.1729 0.00000 318 8.2265 0.00000 319 8.2423 0.00000 320 8.2827 0.00000 321 8.3476 0.00000 322 8.3679 0.00000 323 8.3979 0.00000 324 8.4328 0.00000 325 8.4677 0.00000 326 8.4902 0.00000 327 8.5135 0.00000 328 8.5293 0.00000 329 8.5697 0.00000 330 8.5718 0.00000 331 8.5767 0.00000 332 8.6726 0.00000 333 8.6795 0.00000 334 8.7220 0.00000 335 8.7605 0.00000 336 8.8111 0.00000 337 8.8233 0.00000 338 8.8737 0.00000 339 8.9014 0.00000 340 8.9626 0.00000 341 8.9651 0.00000 342 9.0153 0.00000 343 9.0289 0.00000 344 9.0657 0.00000 345 9.0664 0.00000 346 9.0675 0.00000 347 9.1639 0.00000 348 9.1944 0.00000 349 9.2117 0.00000 350 9.2500 0.00000 351 9.2591 0.00000 352 9.2668 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9350 2.00000 2 -27.9350 2.00000 3 -27.6463 2.00000 4 -27.6462 2.00000 5 -27.5347 2.00000 6 -27.5346 2.00000 7 -27.5293 2.00000 8 -27.5291 2.00000 9 -23.4444 2.00000 10 -23.4379 2.00000 11 -23.3792 2.00000 12 -23.3725 2.00000 13 -23.1249 2.00000 14 -23.1173 2.00000 15 -23.0626 2.00000 16 -23.0600 2.00000 17 -19.9287 2.00000 18 -19.8858 2.00000 19 -19.8836 2.00000 20 -19.8395 2.00000 21 -19.7825 2.00000 22 -19.7627 2.00000 23 -19.7431 2.00000 24 -19.7417 2.00000 25 -19.6663 2.00000 26 -19.6519 2.00000 27 -19.6484 2.00000 28 -19.6396 2.00000 29 -19.5633 2.00000 30 -19.5555 2.00000 31 -19.5509 2.00000 32 -19.5455 2.00000 33 -19.5291 2.00000 34 -19.5244 2.00000 35 -19.4810 2.00000 36 -19.4806 2.00000 37 -19.2840 2.00000 38 -19.2574 2.00000 39 -19.2153 2.00000 40 -19.2141 2.00000 41 -19.1989 2.00000 42 -19.1836 2.00000 43 -19.1694 2.00000 44 -19.1672 2.00000 45 -19.1508 2.00000 46 -19.1398 2.00000 47 -19.0934 2.00000 48 -19.0923 2.00000 49 -19.0738 2.00000 50 -19.0494 2.00000 51 -18.9667 2.00000 52 -18.9286 2.00000 53 -18.9218 2.00000 54 -18.9123 2.00000 55 -18.8834 2.00000 56 -18.8678 2.00000 57 -18.8615 2.00000 58 -18.8607 2.00000 59 -18.8201 2.00000 60 -18.8008 2.00000 61 -18.7656 2.00000 62 -18.7409 2.00000 63 -13.3901 2.00000 64 -13.3884 2.00000 65 -12.8259 2.00000 66 -12.8193 2.00000 67 -12.7853 2.00000 68 -12.7818 2.00000 69 -12.6771 2.00000 70 -12.6737 2.00000 71 -11.4552 2.00000 72 -11.4542 2.00000 73 -11.4400 2.00000 74 -11.4394 2.00000 75 -11.4087 2.00000 76 -11.4084 2.00000 77 -11.1839 2.00000 78 -11.1813 2.00000 79 -11.1580 2.00000 80 -11.1540 2.00000 81 -11.1457 2.00000 82 -11.1432 2.00000 83 -11.1138 2.00000 84 -11.1034 2.00000 85 -11.0871 2.00000 86 -11.0819 2.00000 87 -11.0531 2.00000 88 -11.0497 2.00000 89 -11.0347 2.00000 90 -11.0272 2.00000 91 -11.0262 2.00000 92 -11.0258 2.00000 93 -11.0155 2.00000 94 -11.0132 2.00000 95 -9.4443 2.00000 96 -9.2634 2.00000 97 -9.2332 2.00000 98 -9.0805 2.00000 99 -9.0352 2.00000 100 -8.8526 2.00000 101 -8.8461 2.00000 102 -8.6101 2.00000 103 -7.9976 2.00000 104 -7.8452 2.00000 105 -7.8389 2.00000 106 -7.7231 2.00000 107 -7.6826 2.00000 108 -7.6707 2.00000 109 -7.6312 2.00000 110 -7.6215 2.00000 111 -7.6023 2.00000 112 -7.4709 2.00000 113 -7.4676 2.00000 114 -7.4498 2.00000 115 -7.4442 2.00000 116 -7.4249 2.00000 117 -7.3808 2.00000 118 -7.3589 2.00000 119 -7.3002 2.00000 120 -7.2800 2.00000 121 -7.2741 2.00000 122 -7.2737 2.00000 123 -7.1910 2.00000 124 -7.0724 2.00000 125 -7.0001 2.00000 126 -6.9750 2.00000 127 -6.9728 2.00000 128 -6.8795 2.00000 129 -6.8048 2.00000 130 -6.7519 2.00000 131 -6.6297 2.00000 132 -6.6166 2.00000 133 -6.6044 2.00000 134 -6.5552 2.00000 135 -6.5260 2.00000 136 -6.5026 2.00000 137 -6.4143 2.00000 138 -6.3557 2.00000 139 -6.3339 2.00000 140 -6.2251 2.00000 141 -6.2058 2.00000 142 -6.1808 2.00000 143 -6.0793 2.00000 144 -6.0630 2.00000 145 -5.9453 2.00000 146 -5.9059 2.00000 147 -5.7158 2.00000 148 -5.7118 2.00000 149 -5.3390 2.00000 150 -5.2463 2.00000 151 -5.2439 2.00000 152 -5.1608 2.00000 153 -4.9177 2.00000 154 -4.8813 2.00000 155 -4.7829 2.00000 156 -4.7577 2.00000 157 -4.7572 2.00000 158 -4.6573 2.00000 159 -4.6257 2.00000 160 -4.5461 2.00000 161 -4.4792 2.00000 162 -4.4694 2.00000 163 -4.4532 2.00000 164 -4.3531 2.00000 165 -4.3228 2.00000 166 -4.3119 2.00000 167 -4.1355 2.00000 168 -4.0928 2.00000 169 -3.8252 2.00000 170 -3.7348 2.00000 171 -3.7290 2.00000 172 -3.6675 2.00000 173 -3.6170 2.00000 174 -3.6127 2.00000 175 -3.5011 2.00000 176 -3.4947 2.00000 177 -3.4886 2.00000 178 -3.4012 2.00000 179 -3.3992 2.00000 180 -3.3901 2.00000 181 -3.2800 2.00000 182 -3.2538 2.00000 183 -3.2184 2.00000 184 -3.2170 2.00000 185 -3.1818 2.00000 186 -3.1539 2.00000 187 -3.1484 2.00000 188 -3.1400 2.00000 189 -3.0920 2.00000 190 -3.0897 2.00000 191 -3.0536 2.00000 192 -2.9921 2.00000 193 -2.9746 2.00000 194 -2.9189 2.00000 195 -2.8906 2.00000 196 -2.8707 2.00000 197 -2.8552 2.00000 198 -2.8098 2.00000 199 -2.7733 2.00000 200 -2.7299 2.00000 201 -2.7079 2.00000 202 -2.6617 2.00000 203 -2.5721 2.00000 204 -2.5670 2.00000 205 -2.5464 2.00000 206 -2.5351 2.00000 207 -2.5302 2.00000 208 -2.4750 2.00000 209 -2.4194 2.00000 210 -2.3771 2.00000 211 -2.3206 2.00000 212 -2.2647 2.00000 213 -2.2169 2.00000 214 -2.1933 2.00000 215 -2.1891 2.00000 216 -2.1693 2.00000 217 -2.1635 2.00000 218 -2.1068 2.00000 219 -2.0123 2.00000 220 -2.0084 2.00000 221 -1.9788 2.00000 222 -1.9619 2.00000 223 -1.8948 2.00000 224 -1.7769 2.00000 225 -1.7718 2.00000 226 -1.7555 2.00000 227 -1.7543 2.00000 228 -1.7017 2.00000 229 -1.5777 2.00000 230 -1.5614 2.00000 231 -1.5062 2.00000 232 -1.4968 2.00000 233 -1.4955 2.00000 234 -1.4288 2.00000 235 -1.3836 2.00000 236 -1.3623 2.00000 237 -1.3080 2.00000 238 -1.2689 2.00000 239 -1.2636 2.00000 240 -1.2177 2.00000 241 -1.1907 2.00000 242 -1.1675 2.00000 243 -1.1456 2.00000 244 -1.1446 2.00000 245 -1.1073 2.00000 246 -1.0977 2.00000 247 -1.0474 2.00000 248 -1.0424 2.00000 249 -1.0293 2.00000 250 -1.0216 2.00000 251 -0.9873 2.00000 252 -0.9868 2.00000 253 -0.9621 2.00000 254 -0.9317 2.00000 255 -0.9288 2.00000 256 -0.8942 2.00000 257 -0.8903 2.00000 258 -0.8770 2.00000 259 -0.8767 2.00000 260 -0.8631 2.00000 261 -0.8433 2.00000 262 -0.8260 2.00000 263 -0.8096 2.00000 264 -0.7804 2.00000 265 -0.7727 2.00000 266 -0.7559 2.00000 267 -0.7353 2.00000 268 -0.7117 2.00000 269 -0.6906 2.00000 270 -0.6845 2.00000 271 -0.6549 2.00000 272 -0.6475 2.00000 273 -0.6267 2.00000 274 -0.5985 2.00000 275 -0.5679 2.00000 276 -0.5470 2.00000 277 -0.5424 2.00000 278 -0.4802 2.00000 279 -0.3335 2.00000 280 -0.3213 2.00000 281 5.2346 0.00000 282 5.4150 0.00000 283 5.4373 0.00000 284 6.0282 0.00000 285 6.6024 0.00000 286 6.6691 0.00000 287 6.8876 0.00000 288 6.9306 0.00000 289 6.9968 0.00000 290 7.0851 0.00000 291 7.1570 0.00000 292 7.1605 0.00000 293 7.3193 0.00000 294 7.3515 0.00000 295 7.3841 0.00000 296 7.3950 0.00000 297 7.4054 0.00000 298 7.4414 0.00000 299 7.4561 0.00000 300 7.5503 0.00000 301 7.6270 0.00000 302 7.7249 0.00000 303 7.7617 0.00000 304 7.8146 0.00000 305 7.8419 0.00000 306 7.8569 0.00000 307 7.8994 0.00000 308 7.9022 0.00000 309 7.9114 0.00000 310 7.9968 0.00000 311 8.0151 0.00000 312 8.0293 0.00000 313 8.0773 0.00000 314 8.0831 0.00000 315 8.1147 0.00000 316 8.1180 0.00000 317 8.1700 0.00000 318 8.1740 0.00000 319 8.1910 0.00000 320 8.2834 0.00000 321 8.2836 0.00000 322 8.3041 0.00000 323 8.4044 0.00000 324 8.4435 0.00000 325 8.4467 0.00000 326 8.5076 0.00000 327 8.5328 0.00000 328 8.5464 0.00000 329 8.5616 0.00000 330 8.6072 0.00000 331 8.6815 0.00000 332 8.7253 0.00000 333 8.7389 0.00000 334 8.7634 0.00000 335 8.7684 0.00000 336 8.7860 0.00000 337 8.8023 0.00000 338 8.8163 0.00000 339 8.8210 0.00000 340 8.8628 0.00000 341 8.9163 0.00000 342 8.9508 0.00000 343 8.9722 0.00000 344 9.0332 0.00000 345 9.0742 0.00000 346 9.0831 0.00000 347 9.0920 0.00000 348 9.1897 0.00000 349 9.2004 0.00000 350 9.2049 0.00000 351 9.2588 0.00000 352 9.2651 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9350 2.00000 2 -27.9350 2.00000 3 -27.6463 2.00000 4 -27.6462 2.00000 5 -27.5346 2.00000 6 -27.5346 2.00000 7 -27.5293 2.00000 8 -27.5291 2.00000 9 -23.4456 2.00000 10 -23.4360 2.00000 11 -23.3772 2.00000 12 -23.3740 2.00000 13 -23.1242 2.00000 14 -23.1186 2.00000 15 -23.0637 2.00000 16 -23.0590 2.00000 17 -19.9376 2.00000 18 -19.8998 2.00000 19 -19.8766 2.00000 20 -19.8267 2.00000 21 -19.7786 2.00000 22 -19.7739 2.00000 23 -19.7357 2.00000 24 -19.7352 2.00000 25 -19.6648 2.00000 26 -19.6472 2.00000 27 -19.6455 2.00000 28 -19.6432 2.00000 29 -19.5799 2.00000 30 -19.5727 2.00000 31 -19.5438 2.00000 32 -19.5312 2.00000 33 -19.5293 2.00000 34 -19.5131 2.00000 35 -19.4848 2.00000 36 -19.4791 2.00000 37 -19.2836 2.00000 38 -19.2538 2.00000 39 -19.2061 2.00000 40 -19.2050 2.00000 41 -19.2032 2.00000 42 -19.1868 2.00000 43 -19.1701 2.00000 44 -19.1670 2.00000 45 -19.1462 2.00000 46 -19.1378 2.00000 47 -19.1001 2.00000 48 -19.0933 2.00000 49 -19.0850 2.00000 50 -19.0420 2.00000 51 -18.9652 2.00000 52 -18.9286 2.00000 53 -18.9256 2.00000 54 -18.9147 2.00000 55 -18.8827 2.00000 56 -18.8695 2.00000 57 -18.8652 2.00000 58 -18.8634 2.00000 59 -18.8189 2.00000 60 -18.8000 2.00000 61 -18.7653 2.00000 62 -18.7410 2.00000 63 -13.3926 2.00000 64 -13.3920 2.00000 65 -12.8263 2.00000 66 -12.8206 2.00000 67 -12.7767 2.00000 68 -12.7751 2.00000 69 -12.6775 2.00000 70 -12.6729 2.00000 71 -11.4558 2.00000 72 -11.4551 2.00000 73 -11.4410 2.00000 74 -11.4389 2.00000 75 -11.4129 2.00000 76 -11.4123 2.00000 77 -11.1835 2.00000 78 -11.1808 2.00000 79 -11.1589 2.00000 80 -11.1532 2.00000 81 -11.1443 2.00000 82 -11.1437 2.00000 83 -11.1149 2.00000 84 -11.1044 2.00000 85 -11.0874 2.00000 86 -11.0808 2.00000 87 -11.0531 2.00000 88 -11.0494 2.00000 89 -11.0334 2.00000 90 -11.0279 2.00000 91 -11.0267 2.00000 92 -11.0267 2.00000 93 -11.0159 2.00000 94 -11.0124 2.00000 95 -9.4022 2.00000 96 -9.2091 2.00000 97 -9.1969 2.00000 98 -9.0952 2.00000 99 -9.0107 2.00000 100 -8.8916 2.00000 101 -8.8848 2.00000 102 -8.7220 2.00000 103 -7.9571 2.00000 104 -7.8969 2.00000 105 -7.8857 2.00000 106 -7.7080 2.00000 107 -7.7033 2.00000 108 -7.6794 2.00000 109 -7.6290 2.00000 110 -7.5953 2.00000 111 -7.5779 2.00000 112 -7.5022 2.00000 113 -7.5007 2.00000 114 -7.4603 2.00000 115 -7.4420 2.00000 116 -7.4144 2.00000 117 -7.3912 2.00000 118 -7.3440 2.00000 119 -7.3269 2.00000 120 -7.2917 2.00000 121 -7.2697 2.00000 122 -7.1925 2.00000 123 -7.1693 2.00000 124 -7.0889 2.00000 125 -7.0580 2.00000 126 -6.9414 2.00000 127 -6.8869 2.00000 128 -6.8789 2.00000 129 -6.7462 2.00000 130 -6.7293 2.00000 131 -6.6895 2.00000 132 -6.6446 2.00000 133 -6.5675 2.00000 134 -6.5563 2.00000 135 -6.5300 2.00000 136 -6.4883 2.00000 137 -6.3709 2.00000 138 -6.3186 2.00000 139 -6.2891 2.00000 140 -6.2662 2.00000 141 -6.2613 2.00000 142 -6.1428 2.00000 143 -6.1312 2.00000 144 -6.1145 2.00000 145 -5.9329 2.00000 146 -5.9190 2.00000 147 -5.7280 2.00000 148 -5.6915 2.00000 149 -5.3479 2.00000 150 -5.2544 2.00000 151 -5.1781 2.00000 152 -5.1396 2.00000 153 -4.9568 2.00000 154 -4.8697 2.00000 155 -4.7993 2.00000 156 -4.7875 2.00000 157 -4.7568 2.00000 158 -4.6408 2.00000 159 -4.5901 2.00000 160 -4.5666 2.00000 161 -4.5169 2.00000 162 -4.5055 2.00000 163 -4.4293 2.00000 164 -4.3444 2.00000 165 -4.2883 2.00000 166 -4.2508 2.00000 167 -4.2112 2.00000 168 -4.1900 2.00000 169 -3.7987 2.00000 170 -3.7860 2.00000 171 -3.7542 2.00000 172 -3.6290 2.00000 173 -3.5856 2.00000 174 -3.5515 2.00000 175 -3.4697 2.00000 176 -3.4349 2.00000 177 -3.4014 2.00000 178 -3.3421 2.00000 179 -3.3400 2.00000 180 -3.3108 2.00000 181 -3.3034 2.00000 182 -3.2448 2.00000 183 -3.1991 2.00000 184 -3.1966 2.00000 185 -3.1742 2.00000 186 -3.1705 2.00000 187 -3.1402 2.00000 188 -3.1368 2.00000 189 -3.1068 2.00000 190 -3.0857 2.00000 191 -3.0626 2.00000 192 -3.0430 2.00000 193 -3.0057 2.00000 194 -2.9531 2.00000 195 -2.9314 2.00000 196 -2.8988 2.00000 197 -2.8852 2.00000 198 -2.8542 2.00000 199 -2.7917 2.00000 200 -2.7680 2.00000 201 -2.7214 2.00000 202 -2.6514 2.00000 203 -2.6199 2.00000 204 -2.6004 2.00000 205 -2.6003 2.00000 206 -2.5944 2.00000 207 -2.5316 2.00000 208 -2.5187 2.00000 209 -2.3958 2.00000 210 -2.3795 2.00000 211 -2.2876 2.00000 212 -2.2358 2.00000 213 -2.2354 2.00000 214 -2.2013 2.00000 215 -2.1852 2.00000 216 -2.1808 2.00000 217 -2.1321 2.00000 218 -2.0317 2.00000 219 -2.0136 2.00000 220 -1.9643 2.00000 221 -1.9383 2.00000 222 -1.9257 2.00000 223 -1.8636 2.00000 224 -1.7863 2.00000 225 -1.7601 2.00000 226 -1.7528 2.00000 227 -1.7369 2.00000 228 -1.7254 2.00000 229 -1.5500 2.00000 230 -1.5498 2.00000 231 -1.5075 2.00000 232 -1.5056 2.00000 233 -1.4925 2.00000 234 -1.4533 2.00000 235 -1.4021 2.00000 236 -1.3829 2.00000 237 -1.3007 2.00000 238 -1.2936 2.00000 239 -1.2634 2.00000 240 -1.1876 2.00000 241 -1.1689 2.00000 242 -1.1522 2.00000 243 -1.1447 2.00000 244 -1.1366 2.00000 245 -1.1267 2.00000 246 -1.0919 2.00000 247 -1.0638 2.00000 248 -1.0356 2.00000 249 -1.0335 2.00000 250 -1.0259 2.00000 251 -0.9794 2.00000 252 -0.9528 2.00000 253 -0.9421 2.00000 254 -0.9419 2.00000 255 -0.9240 2.00000 256 -0.9018 2.00000 257 -0.8907 2.00000 258 -0.8890 2.00000 259 -0.8763 2.00000 260 -0.8661 2.00000 261 -0.8611 2.00000 262 -0.8386 2.00000 263 -0.8253 2.00000 264 -0.8041 2.00000 265 -0.7919 2.00000 266 -0.7632 2.00000 267 -0.7426 2.00000 268 -0.7421 2.00000 269 -0.7104 2.00000 270 -0.6930 2.00000 271 -0.6878 2.00000 272 -0.6348 2.00000 273 -0.6283 2.00000 274 -0.6132 2.00000 275 -0.5569 2.00000 276 -0.5513 2.00000 277 -0.5332 2.00000 278 -0.5271 2.00000 279 -0.3330 2.00000 280 -0.3080 2.00000 281 5.2744 0.00000 282 5.4576 0.00000 283 6.2401 0.00000 284 6.2633 0.00000 285 6.3601 0.00000 286 6.4544 0.00000 287 6.6663 0.00000 288 6.8110 0.00000 289 6.8242 0.00000 290 6.8880 0.00000 291 7.0334 0.00000 292 7.1055 0.00000 293 7.1301 0.00000 294 7.1630 0.00000 295 7.2956 0.00000 296 7.3161 0.00000 297 7.3280 0.00000 298 7.3593 0.00000 299 7.3880 0.00000 300 7.6274 0.00000 301 7.6293 0.00000 302 7.6488 0.00000 303 7.7481 0.00000 304 7.7771 0.00000 305 7.7916 0.00000 306 7.8578 0.00000 307 7.8848 0.00000 308 7.9695 0.00000 309 7.9783 0.00000 310 8.0473 0.00000 311 8.0825 0.00000 312 8.0834 0.00000 313 8.0934 0.00000 314 8.1161 0.00000 315 8.1327 0.00000 316 8.2182 0.00000 317 8.2567 0.00000 318 8.2596 0.00000 319 8.2873 0.00000 320 8.2972 0.00000 321 8.3681 0.00000 322 8.4241 0.00000 323 8.4464 0.00000 324 8.4636 0.00000 325 8.5007 0.00000 326 8.5067 0.00000 327 8.5512 0.00000 328 8.6102 0.00000 329 8.6122 0.00000 330 8.6221 0.00000 331 8.6379 0.00000 332 8.7950 0.00000 333 8.7970 0.00000 334 8.8100 0.00000 335 8.8145 0.00000 336 8.8295 0.00000 337 8.8724 0.00000 338 8.9035 0.00000 339 8.9135 0.00000 340 8.9265 0.00000 341 8.9374 0.00000 342 8.9857 0.00000 343 8.9961 0.00000 344 9.0076 0.00000 345 9.0921 0.00000 346 9.1287 0.00000 347 9.1325 0.00000 348 9.1474 0.00000 349 9.1477 0.00000 350 9.1494 0.00000 351 9.2604 0.00000 352 9.2859 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9350 2.00000 2 -27.9350 2.00000 3 -27.6462 2.00000 4 -27.6462 2.00000 5 -27.5346 2.00000 6 -27.5346 2.00000 7 -27.5292 2.00000 8 -27.5292 2.00000 9 -23.4449 2.00000 10 -23.4368 2.00000 11 -23.3782 2.00000 12 -23.3731 2.00000 13 -23.1247 2.00000 14 -23.1182 2.00000 15 -23.0633 2.00000 16 -23.0596 2.00000 17 -19.9373 2.00000 18 -19.9004 2.00000 19 -19.8767 2.00000 20 -19.8275 2.00000 21 -19.7763 2.00000 22 -19.7722 2.00000 23 -19.7379 2.00000 24 -19.7377 2.00000 25 -19.6594 2.00000 26 -19.6483 2.00000 27 -19.6472 2.00000 28 -19.6467 2.00000 29 -19.5764 2.00000 30 -19.5752 2.00000 31 -19.5449 2.00000 32 -19.5313 2.00000 33 -19.5266 2.00000 34 -19.5165 2.00000 35 -19.4821 2.00000 36 -19.4803 2.00000 37 -19.2810 2.00000 38 -19.2555 2.00000 39 -19.2099 2.00000 40 -19.2076 2.00000 41 -19.2012 2.00000 42 -19.1863 2.00000 43 -19.1695 2.00000 44 -19.1687 2.00000 45 -19.1465 2.00000 46 -19.1374 2.00000 47 -19.0974 2.00000 48 -19.0891 2.00000 49 -19.0832 2.00000 50 -19.0476 2.00000 51 -18.9662 2.00000 52 -18.9280 2.00000 53 -18.9256 2.00000 54 -18.9151 2.00000 55 -18.8833 2.00000 56 -18.8689 2.00000 57 -18.8642 2.00000 58 -18.8640 2.00000 59 -18.8193 2.00000 60 -18.8001 2.00000 61 -18.7653 2.00000 62 -18.7411 2.00000 63 -13.3924 2.00000 64 -13.3921 2.00000 65 -12.8236 2.00000 66 -12.8236 2.00000 67 -12.7760 2.00000 68 -12.7756 2.00000 69 -12.6751 2.00000 70 -12.6750 2.00000 71 -11.4558 2.00000 72 -11.4554 2.00000 73 -11.4403 2.00000 74 -11.4395 2.00000 75 -11.4127 2.00000 76 -11.4124 2.00000 77 -11.1822 2.00000 78 -11.1822 2.00000 79 -11.1576 2.00000 80 -11.1570 2.00000 81 -11.1430 2.00000 82 -11.1425 2.00000 83 -11.1104 2.00000 84 -11.1103 2.00000 85 -11.0835 2.00000 86 -11.0835 2.00000 87 -11.0512 2.00000 88 -11.0511 2.00000 89 -11.0313 2.00000 90 -11.0310 2.00000 91 -11.0266 2.00000 92 -11.0265 2.00000 93 -11.0140 2.00000 94 -11.0139 2.00000 95 -9.4019 2.00000 96 -9.2089 2.00000 97 -9.1953 2.00000 98 -9.0898 2.00000 99 -9.0122 2.00000 100 -8.9002 2.00000 101 -8.8855 2.00000 102 -8.7187 2.00000 103 -7.9564 2.00000 104 -7.8949 2.00000 105 -7.8890 2.00000 106 -7.7105 2.00000 107 -7.7083 2.00000 108 -7.6516 2.00000 109 -7.6374 2.00000 110 -7.5968 2.00000 111 -7.5748 2.00000 112 -7.5583 2.00000 113 -7.5093 2.00000 114 -7.4377 2.00000 115 -7.4113 2.00000 116 -7.3907 2.00000 117 -7.3810 2.00000 118 -7.3718 2.00000 119 -7.3161 2.00000 120 -7.2899 2.00000 121 -7.2680 2.00000 122 -7.2052 2.00000 123 -7.1754 2.00000 124 -7.0860 2.00000 125 -7.0653 2.00000 126 -6.9351 2.00000 127 -6.8894 2.00000 128 -6.8770 2.00000 129 -6.7530 2.00000 130 -6.7206 2.00000 131 -6.6949 2.00000 132 -6.6652 2.00000 133 -6.5676 2.00000 134 -6.5449 2.00000 135 -6.5204 2.00000 136 -6.5127 2.00000 137 -6.3548 2.00000 138 -6.2937 2.00000 139 -6.2879 2.00000 140 -6.2775 2.00000 141 -6.2630 2.00000 142 -6.1371 2.00000 143 -6.1333 2.00000 144 -6.1280 2.00000 145 -5.9311 2.00000 146 -5.9198 2.00000 147 -5.7176 2.00000 148 -5.7022 2.00000 149 -5.3205 2.00000 150 -5.2647 2.00000 151 -5.1758 2.00000 152 -5.1691 2.00000 153 -4.9160 2.00000 154 -4.9115 2.00000 155 -4.8008 2.00000 156 -4.7599 2.00000 157 -4.7298 2.00000 158 -4.7035 2.00000 159 -4.5626 2.00000 160 -4.5364 2.00000 161 -4.5346 2.00000 162 -4.5093 2.00000 163 -4.4059 2.00000 164 -4.3947 2.00000 165 -4.2851 2.00000 166 -4.2588 2.00000 167 -4.2150 2.00000 168 -4.1857 2.00000 169 -3.8072 2.00000 170 -3.7881 2.00000 171 -3.7426 2.00000 172 -3.6147 2.00000 173 -3.5743 2.00000 174 -3.5742 2.00000 175 -3.4850 2.00000 176 -3.4190 2.00000 177 -3.3771 2.00000 178 -3.3414 2.00000 179 -3.3350 2.00000 180 -3.3311 2.00000 181 -3.3157 2.00000 182 -3.2284 2.00000 183 -3.2139 2.00000 184 -3.2090 2.00000 185 -3.1800 2.00000 186 -3.1651 2.00000 187 -3.1492 2.00000 188 -3.1145 2.00000 189 -3.0993 2.00000 190 -3.0820 2.00000 191 -3.0608 2.00000 192 -3.0291 2.00000 193 -3.0164 2.00000 194 -2.9385 2.00000 195 -2.9225 2.00000 196 -2.9112 2.00000 197 -2.8701 2.00000 198 -2.8393 2.00000 199 -2.7800 2.00000 200 -2.7704 2.00000 201 -2.7221 2.00000 202 -2.7122 2.00000 203 -2.6237 2.00000 204 -2.6195 2.00000 205 -2.5922 2.00000 206 -2.5681 2.00000 207 -2.5346 2.00000 208 -2.5299 2.00000 209 -2.3874 2.00000 210 -2.3571 2.00000 211 -2.2727 2.00000 212 -2.2571 2.00000 213 -2.2178 2.00000 214 -2.2175 2.00000 215 -2.1835 2.00000 216 -2.1624 2.00000 217 -2.1547 2.00000 218 -2.0460 2.00000 219 -2.0176 2.00000 220 -1.9662 2.00000 221 -1.9446 2.00000 222 -1.9060 2.00000 223 -1.8713 2.00000 224 -1.7840 2.00000 225 -1.7637 2.00000 226 -1.7520 2.00000 227 -1.7488 2.00000 228 -1.7372 2.00000 229 -1.5511 2.00000 230 -1.5446 2.00000 231 -1.5158 2.00000 232 -1.4985 2.00000 233 -1.4616 2.00000 234 -1.4554 2.00000 235 -1.4072 2.00000 236 -1.3757 2.00000 237 -1.3084 2.00000 238 -1.2997 2.00000 239 -1.2649 2.00000 240 -1.1894 2.00000 241 -1.1621 2.00000 242 -1.1553 2.00000 243 -1.1449 2.00000 244 -1.1428 2.00000 245 -1.1110 2.00000 246 -1.1016 2.00000 247 -1.0739 2.00000 248 -1.0291 2.00000 249 -1.0194 2.00000 250 -1.0013 2.00000 251 -0.9930 2.00000 252 -0.9737 2.00000 253 -0.9587 2.00000 254 -0.9551 2.00000 255 -0.9397 2.00000 256 -0.9138 2.00000 257 -0.8840 2.00000 258 -0.8698 2.00000 259 -0.8648 2.00000 260 -0.8521 2.00000 261 -0.8497 2.00000 262 -0.8181 2.00000 263 -0.8009 2.00000 264 -0.7953 2.00000 265 -0.7907 2.00000 266 -0.7788 2.00000 267 -0.7603 2.00000 268 -0.7555 2.00000 269 -0.7049 2.00000 270 -0.6914 2.00000 271 -0.6782 2.00000 272 -0.6630 2.00000 273 -0.6220 2.00000 274 -0.6176 2.00000 275 -0.5907 2.00000 276 -0.5522 2.00000 277 -0.5429 2.00000 278 -0.4757 2.00000 279 -0.3334 2.00000 280 -0.3247 2.00000 281 5.4449 0.00000 282 5.6786 0.00000 283 5.8306 0.00000 284 5.9068 0.00000 285 6.4251 0.00000 286 6.5075 0.00000 287 6.6314 0.00000 288 6.7872 0.00000 289 6.8108 0.00000 290 6.9269 0.00000 291 7.1019 0.00000 292 7.1178 0.00000 293 7.2148 0.00000 294 7.2733 0.00000 295 7.3355 0.00000 296 7.3446 0.00000 297 7.3851 0.00000 298 7.4790 0.00000 299 7.5394 0.00000 300 7.5457 0.00000 301 7.6034 0.00000 302 7.6437 0.00000 303 7.6591 0.00000 304 7.7971 0.00000 305 7.8452 0.00000 306 7.8587 0.00000 307 7.9251 0.00000 308 7.9303 0.00000 309 7.9552 0.00000 310 7.9814 0.00000 311 8.0562 0.00000 312 8.0713 0.00000 313 8.0850 0.00000 314 8.1310 0.00000 315 8.1581 0.00000 316 8.2087 0.00000 317 8.2350 0.00000 318 8.2440 0.00000 319 8.2708 0.00000 320 8.2803 0.00000 321 8.3973 0.00000 322 8.4075 0.00000 323 8.4202 0.00000 324 8.4608 0.00000 325 8.5100 0.00000 326 8.5175 0.00000 327 8.5319 0.00000 328 8.5622 0.00000 329 8.5897 0.00000 330 8.6084 0.00000 331 8.6619 0.00000 332 8.6629 0.00000 333 8.6832 0.00000 334 8.7536 0.00000 335 8.8024 0.00000 336 8.8307 0.00000 337 8.8313 0.00000 338 8.8437 0.00000 339 8.8915 0.00000 340 8.9362 0.00000 341 8.9566 0.00000 342 9.0220 0.00000 343 9.0913 0.00000 344 9.0981 0.00000 345 9.1175 0.00000 346 9.1437 0.00000 347 9.1695 0.00000 348 9.1893 0.00000 349 9.1962 0.00000 350 9.2167 0.00000 351 9.2340 0.00000 352 9.3203 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9350 2.00000 2 -27.9350 2.00000 3 -27.6463 2.00000 4 -27.6462 2.00000 5 -27.5346 2.00000 6 -27.5346 2.00000 7 -27.5293 2.00000 8 -27.5291 2.00000 9 -23.4440 2.00000 10 -23.4376 2.00000 11 -23.3791 2.00000 12 -23.3723 2.00000 13 -23.1253 2.00000 14 -23.1177 2.00000 15 -23.0628 2.00000 16 -23.0601 2.00000 17 -19.9376 2.00000 18 -19.8998 2.00000 19 -19.8774 2.00000 20 -19.8255 2.00000 21 -19.7741 2.00000 22 -19.7737 2.00000 23 -19.7429 2.00000 24 -19.7369 2.00000 25 -19.6532 2.00000 26 -19.6497 2.00000 27 -19.6494 2.00000 28 -19.6473 2.00000 29 -19.5779 2.00000 30 -19.5745 2.00000 31 -19.5461 2.00000 32 -19.5275 2.00000 33 -19.5258 2.00000 34 -19.5211 2.00000 35 -19.4826 2.00000 36 -19.4786 2.00000 37 -19.2780 2.00000 38 -19.2566 2.00000 39 -19.2143 2.00000 40 -19.2109 2.00000 41 -19.1987 2.00000 42 -19.1859 2.00000 43 -19.1699 2.00000 44 -19.1686 2.00000 45 -19.1472 2.00000 46 -19.1370 2.00000 47 -19.0921 2.00000 48 -19.0875 2.00000 49 -19.0811 2.00000 50 -19.0524 2.00000 51 -18.9657 2.00000 52 -18.9290 2.00000 53 -18.9259 2.00000 54 -18.9154 2.00000 55 -18.8841 2.00000 56 -18.8678 2.00000 57 -18.8649 2.00000 58 -18.8627 2.00000 59 -18.8195 2.00000 60 -18.8001 2.00000 61 -18.7654 2.00000 62 -18.7412 2.00000 63 -13.3929 2.00000 64 -13.3917 2.00000 65 -12.8260 2.00000 66 -12.8211 2.00000 67 -12.7773 2.00000 68 -12.7742 2.00000 69 -12.6774 2.00000 70 -12.6727 2.00000 71 -11.4558 2.00000 72 -11.4555 2.00000 73 -11.4418 2.00000 74 -11.4380 2.00000 75 -11.4127 2.00000 76 -11.4125 2.00000 77 -11.1835 2.00000 78 -11.1808 2.00000 79 -11.1585 2.00000 80 -11.1541 2.00000 81 -11.1452 2.00000 82 -11.1432 2.00000 83 -11.1154 2.00000 84 -11.1038 2.00000 85 -11.0870 2.00000 86 -11.0817 2.00000 87 -11.0536 2.00000 88 -11.0488 2.00000 89 -11.0336 2.00000 90 -11.0275 2.00000 91 -11.0273 2.00000 92 -11.0265 2.00000 93 -11.0160 2.00000 94 -11.0123 2.00000 95 -9.4016 2.00000 96 -9.2077 2.00000 97 -9.1933 2.00000 98 -9.0819 2.00000 99 -9.0199 2.00000 100 -8.9003 2.00000 101 -8.8926 2.00000 102 -8.7145 2.00000 103 -7.9577 2.00000 104 -7.8935 2.00000 105 -7.8890 2.00000 106 -7.7209 2.00000 107 -7.6961 2.00000 108 -7.6559 2.00000 109 -7.6389 2.00000 110 -7.6121 2.00000 111 -7.5906 2.00000 112 -7.5104 2.00000 113 -7.5029 2.00000 114 -7.4527 2.00000 115 -7.4309 2.00000 116 -7.3940 2.00000 117 -7.3794 2.00000 118 -7.3238 2.00000 119 -7.3229 2.00000 120 -7.2850 2.00000 121 -7.2783 2.00000 122 -7.2294 2.00000 123 -7.1726 2.00000 124 -7.0996 2.00000 125 -7.0539 2.00000 126 -6.9272 2.00000 127 -6.8814 2.00000 128 -6.8637 2.00000 129 -6.7604 2.00000 130 -6.7544 2.00000 131 -6.6845 2.00000 132 -6.6225 2.00000 133 -6.6031 2.00000 134 -6.6005 2.00000 135 -6.5122 2.00000 136 -6.4821 2.00000 137 -6.3299 2.00000 138 -6.2916 2.00000 139 -6.2888 2.00000 140 -6.2811 2.00000 141 -6.2632 2.00000 142 -6.1598 2.00000 143 -6.1319 2.00000 144 -6.1132 2.00000 145 -5.9451 2.00000 146 -5.9028 2.00000 147 -5.7149 2.00000 148 -5.7106 2.00000 149 -5.3166 2.00000 150 -5.2238 2.00000 151 -5.2084 2.00000 152 -5.1727 2.00000 153 -4.9326 2.00000 154 -4.9053 2.00000 155 -4.8017 2.00000 156 -4.7811 2.00000 157 -4.7451 2.00000 158 -4.6393 2.00000 159 -4.5821 2.00000 160 -4.5294 2.00000 161 -4.5204 2.00000 162 -4.5170 2.00000 163 -4.4440 2.00000 164 -4.3856 2.00000 165 -4.2792 2.00000 166 -4.2662 2.00000 167 -4.2134 2.00000 168 -4.1915 2.00000 169 -3.7999 2.00000 170 -3.7879 2.00000 171 -3.7566 2.00000 172 -3.6086 2.00000 173 -3.5998 2.00000 174 -3.5435 2.00000 175 -3.4626 2.00000 176 -3.4040 2.00000 177 -3.3723 2.00000 178 -3.3700 2.00000 179 -3.3268 2.00000 180 -3.3252 2.00000 181 -3.3099 2.00000 182 -3.2555 2.00000 183 -3.2215 2.00000 184 -3.2056 2.00000 185 -3.1637 2.00000 186 -3.1546 2.00000 187 -3.1473 2.00000 188 -3.1144 2.00000 189 -3.0891 2.00000 190 -3.0774 2.00000 191 -3.0703 2.00000 192 -3.0273 2.00000 193 -3.0123 2.00000 194 -2.9520 2.00000 195 -2.9385 2.00000 196 -2.9364 2.00000 197 -2.8687 2.00000 198 -2.8146 2.00000 199 -2.7940 2.00000 200 -2.7602 2.00000 201 -2.7129 2.00000 202 -2.6970 2.00000 203 -2.6224 2.00000 204 -2.6171 2.00000 205 -2.6041 2.00000 206 -2.5564 2.00000 207 -2.5305 2.00000 208 -2.5241 2.00000 209 -2.4247 2.00000 210 -2.3415 2.00000 211 -2.2718 2.00000 212 -2.2437 2.00000 213 -2.2342 2.00000 214 -2.2085 2.00000 215 -2.1826 2.00000 216 -2.1600 2.00000 217 -2.1573 2.00000 218 -2.0557 2.00000 219 -2.0111 2.00000 220 -1.9734 2.00000 221 -1.9432 2.00000 222 -1.9154 2.00000 223 -1.8735 2.00000 224 -1.7789 2.00000 225 -1.7740 2.00000 226 -1.7604 2.00000 227 -1.7550 2.00000 228 -1.7379 2.00000 229 -1.5437 2.00000 230 -1.5420 2.00000 231 -1.5199 2.00000 232 -1.4964 2.00000 233 -1.4523 2.00000 234 -1.4462 2.00000 235 -1.3959 2.00000 236 -1.3774 2.00000 237 -1.3036 2.00000 238 -1.2944 2.00000 239 -1.2582 2.00000 240 -1.2209 2.00000 241 -1.1861 2.00000 242 -1.1799 2.00000 243 -1.1514 2.00000 244 -1.1340 2.00000 245 -1.1183 2.00000 246 -1.1136 2.00000 247 -1.0467 2.00000 248 -1.0466 2.00000 249 -1.0183 2.00000 250 -0.9926 2.00000 251 -0.9890 2.00000 252 -0.9580 2.00000 253 -0.9401 2.00000 254 -0.9219 2.00000 255 -0.9172 2.00000 256 -0.9003 2.00000 257 -0.8931 2.00000 258 -0.8911 2.00000 259 -0.8741 2.00000 260 -0.8533 2.00000 261 -0.8512 2.00000 262 -0.8318 2.00000 263 -0.8264 2.00000 264 -0.8009 2.00000 265 -0.7896 2.00000 266 -0.7733 2.00000 267 -0.7503 2.00000 268 -0.7252 2.00000 269 -0.7079 2.00000 270 -0.6992 2.00000 271 -0.6805 2.00000 272 -0.6428 2.00000 273 -0.6255 2.00000 274 -0.6211 2.00000 275 -0.6127 2.00000 276 -0.5771 2.00000 277 -0.5327 2.00000 278 -0.4746 2.00000 279 -0.3257 2.00000 280 -0.3224 2.00000 281 5.5377 0.00000 282 5.7032 0.00000 283 5.9627 0.00000 284 6.0232 0.00000 285 6.0871 0.00000 286 6.2280 0.00000 287 6.4318 0.00000 288 6.7257 0.00000 289 7.0019 0.00000 290 7.0325 0.00000 291 7.2088 0.00000 292 7.2242 0.00000 293 7.2446 0.00000 294 7.3337 0.00000 295 7.3534 0.00000 296 7.3853 0.00000 297 7.4109 0.00000 298 7.4203 0.00000 299 7.4734 0.00000 300 7.6028 0.00000 301 7.6114 0.00000 302 7.6844 0.00000 303 7.7862 0.00000 304 7.7999 0.00000 305 7.8108 0.00000 306 7.8602 0.00000 307 7.8877 0.00000 308 7.9069 0.00000 309 7.9512 0.00000 310 8.0089 0.00000 311 8.0249 0.00000 312 8.1074 0.00000 313 8.1122 0.00000 314 8.1489 0.00000 315 8.1698 0.00000 316 8.1732 0.00000 317 8.1879 0.00000 318 8.2640 0.00000 319 8.2821 0.00000 320 8.2861 0.00000 321 8.3380 0.00000 322 8.3703 0.00000 323 8.4093 0.00000 324 8.4241 0.00000 325 8.4467 0.00000 326 8.4731 0.00000 327 8.4950 0.00000 328 8.5760 0.00000 329 8.5816 0.00000 330 8.5979 0.00000 331 8.6522 0.00000 332 8.6579 0.00000 333 8.7264 0.00000 334 8.7601 0.00000 335 8.8043 0.00000 336 8.8238 0.00000 337 8.8351 0.00000 338 8.8897 0.00000 339 8.8972 0.00000 340 8.9190 0.00000 341 8.9378 0.00000 342 8.9481 0.00000 343 8.9692 0.00000 344 9.0990 0.00000 345 9.1007 0.00000 346 9.1609 0.00000 347 9.2053 0.00000 348 9.2784 0.00000 349 9.2797 0.00000 350 9.3001 0.00000 351 9.3012 0.00000 352 9.3208 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.727 0.164 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.164 -2.169 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.712 0.000 -0.000 -16.466 0.000 -0.000 -0.001 -0.001 0.000 -16.715 0.001 0.000 -16.469 0.001 -0.001 -0.002 -0.000 0.001 -16.714 -0.000 0.001 -16.469 0.000 0.000 -16.466 0.000 -0.000 -16.217 0.000 -0.000 -0.001 -0.001 0.000 -16.469 0.001 0.000 -16.220 0.001 -0.001 -0.002 -0.000 0.001 -16.469 -0.000 0.001 -16.220 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.019 -0.028 0.000 0.020 0.029 0.000 0.000 0.001 -0.001 0.001 -0.006 0.228 0.000 0.097 0.026 0.000 -0.084 -0.010 0.000 0.000 0.001 -0.001 -0.001 0.000 0.000 3.467 0.000 0.000 -1.434 0.000 0.000 0.037 0.011 0.000 0.000 0.000 -0.019 0.097 0.000 3.270 0.008 0.000 -1.277 0.004 0.000 0.000 0.036 -0.013 -0.006 -0.028 0.026 0.000 0.008 3.309 0.000 0.004 -1.306 0.000 0.000 -0.020 -0.009 -0.009 0.000 0.000 -1.434 0.000 0.000 1.413 0.000 0.000 -0.030 -0.009 0.000 0.000 0.000 0.020 -0.084 0.000 -1.277 0.004 0.000 1.294 -0.016 0.000 0.000 -0.029 0.013 0.006 0.029 -0.010 0.000 0.004 -1.306 0.000 -0.016 1.313 0.000 0.000 0.015 0.009 0.010 0.000 0.000 0.037 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.011 0.000 0.000 -0.009 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.001 0.000 0.036 -0.020 0.000 -0.029 0.015 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.006 -0.009 0.000 0.006 0.010 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3004946 Edisp (eV): -12.77805 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1164.03800 1164.03800 1164.03800 Ewald -5498.05779 -8336.53526 -7279.22387 -0.00000 -0.00000 366.91454 Hartree 5773.88584 3868.94963 4339.84694 0.00003 0.00006 244.96723 E(xc) -2510.10588 -2514.45165 -2511.07904 0.00014 0.00003 1.21134 Local -8574.28064 -4033.32591 -5353.40233 0.00168 -0.00008 -591.03500 n-local -688.46693 -697.40103 -688.82237 -0.01466 -0.00058 -1.95954 augment 157.65653 170.42446 155.93878 -0.00038 -0.00009 -0.42176 Kinetic 10190.41901 10394.38984 10187.64359 0.06432 0.00149 -20.27166 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.92871 -14.98102 -13.71371 -0.00000 0.00000 0.36637 ------------------------------------------------------------------------------------- Total 1.15941 1.10705 1.22598 0.00000 0.00000 -0.22847 in kB 1.25225 1.19569 1.32414 0.00000 0.00000 -0.24676 external pressure = 1.26 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1483.40 direct lattice vectors reciprocal lattice vectors 19.754660780 0.000000000 -0.064895371 0.050635885 -0.062664618 0.004541503 9.877330390 7.978984243 -0.032447686 0.000000000 0.125329236 0.000000000 -0.844325658 0.000000000 9.413882744 0.000349063 0.000000000 0.106257402 length of vectors 19.754767372 12.697515428 9.451670441 0.080693695 0.125329236 0.106257975 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.155E-04 0.465E+02 0.129E+03 0.136E-10 -.471E+02 0.666E+00 0.000E+00 0.548E+00 0.249E-02 0.298E-06 0.610E-03 0.130E+03 -.155E-04 -.465E+02 -.129E+03 -.138E-10 0.471E+02 -.666E+00 0.000E+00 -.548E+00 -.249E-02 -.298E-06 -.610E-03 -.133E+03 -.657E-05 0.588E+02 0.133E+03 -.277E-11 -.588E+02 0.495E+00 0.000E+00 -.167E-02 -.255E-02 0.996E-07 -.169E-03 0.133E+03 0.657E-05 -.588E+02 -.133E+03 0.295E-11 0.588E+02 -.495E+00 0.000E+00 0.167E-02 0.255E-02 -.996E-07 0.169E-03 -.388E+02 -.772E+02 -.652E+02 0.383E+02 0.766E+02 0.658E+02 0.438E+00 0.588E+00 -.472E+00 0.342E-03 -.936E-03 -.188E-02 0.388E+02 -.772E+02 0.652E+02 -.383E+02 0.766E+02 -.658E+02 -.438E+00 0.588E+00 0.472E+00 -.343E-03 -.936E-03 0.188E-02 0.388E+02 0.772E+02 0.652E+02 -.383E+02 -.766E+02 -.658E+02 -.438E+00 -.588E+00 0.472E+00 -.342E-03 0.936E-03 0.188E-02 -.388E+02 0.772E+02 -.652E+02 0.383E+02 -.766E+02 0.658E+02 0.438E+00 -.588E+00 -.472E+00 0.343E-03 0.936E-03 -.188E-02 -.707E-12 -.389E-13 -.221E-11 0.452E-11 -.337E-13 -.432E-11 0.252E-28 0.000E+00 0.000E+00 0.136E-12 0.260E-12 -.323E-12 0.299E-13 0.892E-13 0.987E-14 0.572E-12 0.360E-13 -.153E-12 0.379E-28 0.000E+00 0.000E+00 -.190E-11 -.969E-13 0.116E-11 -.501E-13 -.200E-13 -.215E-13 -.164E-12 0.410E-12 0.272E-12 0.126E-28 0.000E+00 0.000E+00 0.306E-12 0.596E-12 -.170E-11 -.588E-12 -.369E-12 0.190E-11 -.103E-12 -.422E-12 0.251E-12 -.126E-28 0.000E+00 -.101E-27 -.223E-12 0.109E-12 0.327E-12 -.124E+01 0.150E+01 0.197E+01 0.118E+01 -.145E+01 -.227E+01 0.646E-01 -.509E-01 0.273E+00 0.154E-03 -.840E-03 -.282E-03 0.124E+01 0.150E+01 -.197E+01 -.118E+01 -.145E+01 0.227E+01 -.646E-01 -.509E-01 -.273E+00 -.154E-03 -.840E-03 0.282E-03 0.124E+01 -.150E+01 -.197E+01 -.118E+01 0.145E+01 0.227E+01 -.646E-01 0.509E-01 -.273E+00 -.154E-03 0.840E-03 0.282E-03 -.124E+01 -.150E+01 0.197E+01 0.118E+01 0.145E+01 -.227E+01 0.646E-01 0.509E-01 0.273E+00 0.154E-03 0.840E-03 -.282E-03 -.548E+02 0.133E+01 -.306E+01 0.537E+02 -.301E+01 0.367E+01 0.986E+00 0.167E+01 -.614E+00 0.385E-02 -.243E-02 0.872E-03 0.548E+02 0.133E+01 0.306E+01 -.537E+02 -.301E+01 -.367E+01 -.986E+00 0.167E+01 0.614E+00 -.385E-02 -.243E-02 -.872E-03 0.548E+02 -.133E+01 0.306E+01 -.537E+02 0.301E+01 -.367E+01 -.986E+00 -.167E+01 0.614E+00 -.385E-02 0.243E-02 -.872E-03 -.548E+02 -.133E+01 -.306E+01 0.537E+02 0.301E+01 0.367E+01 0.986E+00 -.167E+01 -.614E+00 0.385E-02 0.243E-02 0.872E-03 0.501E+02 0.467E+01 0.107E+02 -.527E+02 -.324E+01 -.107E+02 0.259E+01 -.144E+01 0.451E-01 0.364E-02 -.239E-02 -.572E-03 -.501E+02 0.467E+01 -.107E+02 0.527E+02 -.324E+01 0.107E+02 -.259E+01 -.144E+01 -.451E-01 -.364E-02 -.239E-02 0.571E-03 -.501E+02 -.467E+01 -.107E+02 0.527E+02 0.324E+01 0.107E+02 -.259E+01 0.144E+01 -.451E-01 -.364E-02 0.239E-02 0.572E-03 0.501E+02 -.467E+01 0.107E+02 -.527E+02 0.324E+01 -.107E+02 0.259E+01 0.144E+01 0.451E-01 0.364E-02 0.239E-02 -.571E-03 0.122E+02 -.642E-05 -.514E+02 -.126E+02 -.670E-11 0.516E+02 0.369E+00 0.542E-19 -.255E+00 -.207E-02 0.946E-07 0.101E-02 -.122E+02 0.642E-05 0.514E+02 0.126E+02 0.677E-11 -.516E+02 -.369E+00 -.542E-19 0.255E+00 0.207E-02 -.946E-07 -.101E-02 0.336E+02 -.683E-05 0.704E+02 -.342E+02 -.117E-11 -.709E+02 0.605E+00 -.542E-19 0.545E+00 -.354E-04 -.230E-06 0.617E-03 -.336E+02 0.683E-05 -.704E+02 0.342E+02 0.109E-11 0.709E+02 -.605E+00 0.542E-19 -.545E+00 0.354E-04 0.230E-06 -.617E-03 0.159E+02 -.770E+02 0.297E+02 -.162E+02 0.771E+02 -.301E+02 0.317E+00 -.706E-01 0.294E+00 0.424E-03 -.919E-03 0.875E-03 -.159E+02 -.770E+02 -.297E+02 0.162E+02 0.771E+02 0.301E+02 -.317E+00 -.706E-01 -.294E+00 -.424E-03 -.919E-03 -.875E-03 -.159E+02 0.770E+02 -.297E+02 0.162E+02 -.771E+02 0.301E+02 -.317E+00 0.706E-01 -.294E+00 -.424E-03 0.919E-03 -.875E-03 0.159E+02 0.770E+02 0.297E+02 -.162E+02 -.771E+02 -.301E+02 0.317E+00 0.706E-01 0.294E+00 0.424E-03 0.919E-03 0.875E-03 0.238E+02 -.216E+03 0.977E+02 -.343E+02 0.251E+03 -.117E+03 0.106E+02 -.356E+02 0.195E+02 -.180E-03 -.228E-02 0.299E-03 -.238E+02 -.216E+03 -.977E+02 0.343E+02 0.251E+03 0.117E+03 -.106E+02 -.356E+02 -.195E+02 0.179E-03 -.228E-02 -.299E-03 -.238E+02 0.216E+03 -.977E+02 0.343E+02 -.251E+03 0.117E+03 -.106E+02 0.356E+02 -.195E+02 0.180E-03 0.228E-02 -.299E-03 0.238E+02 0.216E+03 0.977E+02 -.343E+02 -.251E+03 -.117E+03 0.106E+02 0.356E+02 0.195E+02 -.179E-03 0.228E-02 0.299E-03 0.919E+01 0.229E+03 0.110E+03 -.178E+02 -.265E+03 -.131E+03 0.867E+01 0.367E+02 0.214E+02 0.216E-02 -.332E-02 -.537E-03 -.919E+01 0.229E+03 -.110E+03 0.178E+02 -.265E+03 0.131E+03 -.867E+01 0.367E+02 -.214E+02 -.216E-02 -.332E-02 0.538E-03 -.919E+01 -.229E+03 -.110E+03 0.178E+02 0.265E+03 0.131E+03 -.867E+01 -.367E+02 -.214E+02 -.216E-02 0.332E-02 0.537E-03 0.919E+01 -.229E+03 0.110E+03 -.178E+02 0.265E+03 -.131E+03 0.867E+01 -.367E+02 0.214E+02 0.216E-02 0.332E-02 -.538E-03 0.352E+02 0.437E+01 -.233E+03 -.496E+02 -.480E+01 0.274E+03 0.145E+02 0.409E+00 -.413E+02 0.865E-03 -.254E-02 0.961E-03 -.352E+02 0.437E+01 0.233E+03 0.496E+02 -.480E+01 -.274E+03 -.145E+02 0.409E+00 0.413E+02 -.866E-03 -.254E-02 -.961E-03 -.352E+02 -.437E+01 0.233E+03 0.496E+02 0.480E+01 -.274E+03 -.145E+02 -.409E+00 0.413E+02 -.865E-03 0.254E-02 -.961E-03 0.352E+02 -.437E+01 -.233E+03 -.496E+02 0.480E+01 0.274E+03 0.145E+02 -.409E+00 -.413E+02 0.866E-03 0.254E-02 0.961E-03 -.116E+02 -.199E+03 0.108E+03 0.305E+01 0.233E+03 -.126E+03 0.863E+01 -.340E+02 0.180E+02 0.302E-02 -.138E-02 0.114E-03 0.116E+02 -.199E+03 -.108E+03 -.305E+01 0.233E+03 0.126E+03 -.863E+01 -.340E+02 -.180E+02 -.302E-02 -.138E-02 -.114E-03 0.116E+02 0.199E+03 -.108E+03 -.305E+01 -.233E+03 0.126E+03 -.863E+01 0.340E+02 -.180E+02 -.302E-02 0.138E-02 -.114E-03 -.116E+02 0.199E+03 0.108E+03 0.305E+01 -.233E+03 -.126E+03 0.863E+01 0.340E+02 0.180E+02 0.302E-02 0.138E-02 0.114E-03 0.140E+02 0.196E+03 0.106E+03 -.246E+02 -.229E+03 -.123E+03 0.107E+02 0.321E+02 0.172E+02 -.148E-02 -.113E-02 -.582E-03 -.140E+02 0.196E+03 -.106E+03 0.246E+02 -.229E+03 0.123E+03 -.107E+02 0.321E+02 -.172E+02 0.148E-02 -.113E-02 0.582E-03 -.140E+02 -.196E+03 -.106E+03 0.246E+02 0.229E+03 0.123E+03 -.107E+02 -.321E+02 -.172E+02 0.148E-02 0.113E-02 0.582E-03 0.140E+02 -.196E+03 0.106E+03 -.246E+02 0.229E+03 -.123E+03 0.107E+02 -.321E+02 0.172E+02 -.148E-02 0.113E-02 -.582E-03 0.263E+02 0.129E+01 -.222E+03 -.386E+02 -.510E+00 0.261E+03 0.123E+02 -.779E+00 -.394E+02 -.349E-04 -.171E-02 0.713E-03 -.263E+02 0.129E+01 0.222E+03 0.386E+02 -.510E+00 -.261E+03 -.123E+02 -.779E+00 0.394E+02 0.350E-04 -.171E-02 -.713E-03 -.263E+02 -.129E+01 0.222E+03 0.386E+02 0.510E+00 -.261E+03 -.123E+02 0.779E+00 0.394E+02 0.349E-04 0.171E-02 -.713E-03 0.263E+02 -.129E+01 -.222E+03 -.386E+02 0.510E+00 0.261E+03 0.123E+02 0.779E+00 -.394E+02 -.350E-04 0.171E-02 0.713E-03 -.248E+03 -.480E+02 -.113E+02 0.288E+03 0.544E+02 0.150E+02 -.405E+02 -.646E+01 -.358E+01 0.259E-02 -.117E-02 -.287E-03 0.248E+03 -.480E+02 0.114E+02 -.288E+03 0.544E+02 -.150E+02 0.405E+02 -.646E+01 0.358E+01 -.258E-02 -.117E-02 0.287E-03 0.248E+03 0.480E+02 0.113E+02 -.288E+03 -.544E+02 -.150E+02 0.405E+02 0.646E+01 0.358E+01 -.259E-02 0.117E-02 0.287E-03 -.248E+03 0.480E+02 -.114E+02 0.288E+03 -.544E+02 0.150E+02 -.405E+02 0.646E+01 -.358E+01 0.258E-02 0.117E-02 -.287E-03 -.276E+03 0.188E+02 -.487E+00 0.323E+03 -.203E+02 0.110E+01 -.474E+02 0.148E+01 -.661E+00 -.515E-02 -.307E-03 -.261E-03 0.276E+03 0.188E+02 0.487E+00 -.323E+03 -.203E+02 -.110E+01 0.474E+02 0.148E+01 0.661E+00 0.515E-02 -.306E-03 0.261E-03 0.276E+03 -.188E+02 0.487E+00 -.323E+03 0.203E+02 -.110E+01 0.474E+02 -.148E+01 0.661E+00 0.515E-02 0.307E-03 0.261E-03 -.276E+03 -.188E+02 -.487E+00 0.323E+03 0.203E+02 0.110E+01 -.474E+02 -.148E+01 -.661E+00 -.515E-02 0.306E-03 -.261E-03 -.622E+01 -.636E-06 -.117E+03 -.955E+01 0.111E-11 0.850E+02 0.157E+02 0.000E+00 0.318E+02 0.374E-03 -.360E-06 -.131E-02 0.622E+01 0.636E-06 0.117E+03 0.955E+01 -.125E-11 -.850E+02 -.157E+02 0.000E+00 -.318E+02 -.374E-03 0.360E-06 0.131E-02 -.335E+00 0.560E-05 -.102E+03 -.374E+01 -.176E-11 0.694E+02 0.404E+01 0.000E+00 0.331E+02 -.170E-03 0.178E-06 0.585E-04 0.335E+00 -.560E-05 0.102E+03 0.374E+01 0.148E-11 -.694E+02 -.404E+01 0.000E+00 -.331E+02 0.170E-03 -.178E-06 -.585E-04 0.217E+02 0.515E+02 -.657E+00 -.275E+02 -.188E+02 -.828E+01 0.585E+01 -.326E+02 0.899E+01 0.335E-03 0.655E-03 -.166E-02 -.217E+02 0.515E+02 0.657E+00 0.275E+02 -.188E+02 0.828E+01 -.585E+01 -.326E+02 -.899E+01 -.335E-03 0.655E-03 0.166E-02 -.217E+02 -.515E+02 0.657E+00 0.275E+02 0.188E+02 0.828E+01 -.585E+01 0.326E+02 -.899E+01 -.335E-03 -.655E-03 0.166E-02 0.217E+02 -.515E+02 -.657E+00 -.275E+02 0.188E+02 -.828E+01 0.585E+01 0.326E+02 0.899E+01 0.335E-03 -.655E-03 -.166E-02 0.194E+02 -.110E+03 0.136E+03 -.564E+02 0.104E+03 -.152E+03 0.369E+02 0.605E+01 0.159E+02 0.557E-03 -.211E-02 -.148E-02 -.194E+02 -.110E+03 -.136E+03 0.564E+02 0.104E+03 0.152E+03 -.369E+02 0.605E+01 -.159E+02 -.557E-03 -.211E-02 0.148E-02 -.194E+02 0.110E+03 -.136E+03 0.564E+02 -.104E+03 0.152E+03 -.369E+02 -.605E+01 -.159E+02 -.557E-03 0.211E-02 0.148E-02 0.194E+02 0.110E+03 0.136E+03 -.564E+02 -.104E+03 -.152E+03 0.369E+02 -.605E+01 0.159E+02 0.557E-03 0.211E-02 -.148E-02 0.244E+02 0.108E+03 0.966E+02 -.610E+02 -.955E+02 -.975E+02 0.365E+02 -.127E+02 0.881E+00 -.767E-03 -.449E-03 0.103E-02 -.244E+02 0.108E+03 -.966E+02 0.610E+02 -.955E+02 0.975E+02 -.365E+02 -.127E+02 -.881E+00 0.766E-03 -.449E-03 -.102E-02 -.244E+02 -.108E+03 -.966E+02 0.610E+02 0.955E+02 0.975E+02 -.365E+02 0.127E+02 -.881E+00 0.767E-03 0.449E-03 -.103E-02 0.244E+02 -.108E+03 0.966E+02 -.610E+02 0.955E+02 -.975E+02 0.365E+02 0.127E+02 0.881E+00 -.766E-03 0.449E-03 0.102E-02 -.210E+02 0.338E+02 -.266E+02 0.432E+02 -.122E+02 0.389E+02 -.222E+02 -.216E+02 -.123E+02 -.232E-03 0.348E-03 0.514E-03 0.210E+02 0.338E+02 0.266E+02 -.432E+02 -.122E+02 -.389E+02 0.222E+02 -.216E+02 0.123E+02 0.231E-03 0.348E-03 -.515E-03 0.210E+02 -.338E+02 0.266E+02 -.432E+02 0.122E+02 -.389E+02 0.222E+02 0.216E+02 0.123E+02 0.232E-03 -.348E-03 -.514E-03 -.210E+02 -.338E+02 -.266E+02 0.432E+02 0.122E+02 0.389E+02 -.222E+02 0.216E+02 -.123E+02 -.231E-03 -.348E-03 0.515E-03 0.304E+02 0.149E-04 -.516E+02 -.582E+02 0.169E-11 0.286E+02 0.278E+02 -.136E-19 0.229E+02 0.167E-02 0.162E-06 -.249E-03 -.304E+02 -.149E-04 0.516E+02 0.582E+02 -.186E-11 -.286E+02 -.278E+02 0.136E-19 -.229E+02 -.167E-02 -.162E-06 0.249E-03 -.739E+02 0.382E-05 -.326E+02 0.819E+02 0.892E-13 0.338E+02 -.800E+01 0.106E-21 -.109E+01 -.448E-03 -.601E-07 -.772E-04 0.739E+02 -.382E-05 0.326E+02 -.819E+02 -.534E-13 -.338E+02 0.800E+01 -.106E-21 0.109E+01 0.448E-03 0.601E-07 0.772E-04 0.291E+02 -.357E-06 -.930E+02 -.328E+02 0.319E-12 0.101E+03 0.372E+01 0.000E+00 -.761E+01 0.379E-03 -.200E-07 -.388E-03 -.291E+02 0.357E-06 0.930E+02 0.328E+02 -.423E-12 -.101E+03 -.372E+01 0.000E+00 0.761E+01 -.379E-03 0.200E-07 0.388E-03 -.532E+02 -.913E-06 -.374E+02 0.600E+02 -.199E-12 0.404E+02 -.673E+01 0.000E+00 -.288E+01 0.677E-03 0.454E-07 0.182E-03 0.532E+02 0.913E-06 0.374E+02 -.600E+02 0.151E-12 -.404E+02 0.673E+01 0.000E+00 0.288E+01 -.677E-03 -.454E-07 -.182E-03 0.482E+02 0.184E-05 -.879E+02 -.533E+02 -.556E-13 0.946E+02 0.517E+01 0.000E+00 -.665E+01 -.183E-03 -.118E-08 0.394E-03 -.482E+02 -.184E-05 0.879E+02 0.533E+02 0.837E-14 -.946E+02 -.517E+01 0.000E+00 0.665E+01 0.183E-03 0.118E-08 -.394E-03 -.356E+02 0.283E+02 -.484E+02 0.399E+02 -.303E+02 0.536E+02 -.437E+01 0.202E+01 -.516E+01 -.194E-03 0.128E-03 -.408E-03 0.356E+02 0.283E+02 0.484E+02 -.399E+02 -.303E+02 -.536E+02 0.437E+01 0.202E+01 0.516E+01 0.194E-03 0.128E-03 0.408E-03 0.356E+02 -.283E+02 0.484E+02 -.399E+02 0.303E+02 -.536E+02 0.437E+01 -.202E+01 0.516E+01 0.194E-03 -.128E-03 0.408E-03 -.356E+02 -.283E+02 -.484E+02 0.399E+02 0.303E+02 0.536E+02 -.437E+01 -.202E+01 -.516E+01 -.194E-03 -.128E-03 -.408E-03 0.387E+02 0.653E+02 0.221E+02 -.428E+02 -.715E+02 -.242E+02 0.403E+01 0.611E+01 0.214E+01 0.825E-04 0.243E-03 -.183E-03 -.387E+02 0.653E+02 -.221E+02 0.428E+02 -.715E+02 0.242E+02 -.403E+01 0.611E+01 -.214E+01 -.826E-04 0.243E-03 0.183E-03 -.387E+02 -.653E+02 -.221E+02 0.428E+02 0.715E+02 0.242E+02 -.403E+01 -.611E+01 -.214E+01 -.825E-04 -.243E-03 0.183E-03 0.387E+02 -.653E+02 0.221E+02 -.428E+02 0.715E+02 -.242E+02 0.403E+01 -.611E+01 0.214E+01 0.826E-04 -.243E-03 -.183E-03 -.620E+02 -.169E+02 0.481E+02 0.690E+02 0.163E+02 -.521E+02 -.688E+01 0.692E+00 0.407E+01 -.519E-04 -.362E-03 -.138E-03 0.620E+02 -.169E+02 -.481E+02 -.690E+02 0.163E+02 0.521E+02 0.688E+01 0.692E+00 -.407E+01 0.519E-04 -.362E-03 0.137E-03 0.620E+02 0.169E+02 -.481E+02 -.690E+02 -.163E+02 0.521E+02 0.688E+01 -.692E+00 -.407E+01 0.519E-04 0.362E-03 0.138E-03 -.620E+02 0.169E+02 0.481E+02 0.690E+02 -.163E+02 -.521E+02 -.688E+01 -.692E+00 0.407E+01 -.519E-04 0.362E-03 -.137E-03 -.242E+02 -.469E+02 -.248E+02 0.261E+02 0.506E+02 0.316E+02 -.181E+01 -.368E+01 -.678E+01 0.222E-03 -.339E-03 -.357E-03 0.242E+02 -.469E+02 0.248E+02 -.261E+02 0.506E+02 -.316E+02 0.181E+01 -.368E+01 0.678E+01 -.222E-03 -.339E-03 0.357E-03 0.242E+02 0.469E+02 0.248E+02 -.261E+02 -.506E+02 -.316E+02 0.181E+01 0.368E+01 0.678E+01 -.222E-03 0.339E-03 0.357E-03 -.242E+02 0.469E+02 -.248E+02 0.261E+02 -.506E+02 0.316E+02 -.181E+01 0.368E+01 -.678E+01 0.222E-03 0.339E-03 -.357E-03 -.493E+02 0.253E+02 0.651E+02 0.546E+02 -.253E+02 -.717E+02 -.527E+01 -.715E-02 0.655E+01 -.759E-05 -.109E-03 -.816E-04 0.493E+02 0.253E+02 -.651E+02 -.546E+02 -.253E+02 0.717E+02 0.527E+01 -.715E-02 -.655E+01 0.760E-05 -.109E-03 0.817E-04 0.493E+02 -.253E+02 -.651E+02 -.546E+02 0.253E+02 0.717E+02 0.527E+01 0.715E-02 -.655E+01 0.759E-05 0.109E-03 0.816E-04 -.493E+02 -.253E+02 0.651E+02 0.546E+02 0.253E+02 -.717E+02 -.527E+01 0.715E-02 0.655E+01 -.760E-05 0.109E-03 -.817E-04 -.328E+02 0.546E+02 -.239E+02 0.358E+02 -.591E+02 0.299E+02 -.303E+01 0.447E+01 -.605E+01 -.172E-03 -.130E-03 0.524E-03 0.328E+02 0.546E+02 0.239E+02 -.358E+02 -.591E+02 -.299E+02 0.303E+01 0.447E+01 0.605E+01 0.171E-03 -.130E-03 -.524E-03 0.328E+02 -.546E+02 0.239E+02 -.358E+02 0.591E+02 -.299E+02 0.303E+01 -.447E+01 0.605E+01 0.172E-03 0.130E-03 -.524E-03 -.328E+02 -.546E+02 -.239E+02 0.358E+02 0.591E+02 0.299E+02 -.303E+01 -.447E+01 -.605E+01 -.171E-03 0.130E-03 0.524E-03 -.439E+00 0.809E+02 -.374E+01 0.897E+00 -.887E+02 0.320E+01 -.479E+00 0.773E+01 0.502E+00 -.162E-03 0.103E-03 0.893E-04 0.439E+00 0.809E+02 0.374E+01 -.897E+00 -.887E+02 -.320E+01 0.479E+00 0.773E+01 -.502E+00 0.162E-03 0.103E-03 -.894E-04 0.439E+00 -.809E+02 0.374E+01 -.897E+00 0.887E+02 -.320E+01 0.479E+00 -.773E+01 -.502E+00 0.162E-03 -.103E-03 -.893E-04 -.439E+00 -.809E+02 -.374E+01 0.897E+00 0.887E+02 0.320E+01 -.479E+00 -.773E+01 0.502E+00 -.162E-03 -.103E-03 0.894E-04 0.445E+02 -.130E+02 0.218E+02 -.513E+02 0.149E+02 -.256E+02 0.670E+01 -.197E+01 0.379E+01 -.429E-04 -.116E-03 0.239E-04 -.445E+02 -.130E+02 -.218E+02 0.513E+02 0.149E+02 0.256E+02 -.670E+01 -.197E+01 -.379E+01 0.429E-04 -.116E-03 -.238E-04 -.445E+02 0.130E+02 -.218E+02 0.513E+02 -.149E+02 0.256E+02 -.670E+01 0.197E+01 -.379E+01 0.429E-04 0.116E-03 -.239E-04 0.445E+02 0.130E+02 0.218E+02 -.513E+02 -.149E+02 -.256E+02 0.670E+01 0.197E+01 0.379E+01 -.429E-04 0.116E-03 0.238E-04 -.597E+02 0.553E-05 0.148E+02 0.667E+02 0.647E-12 -.172E+02 -.702E+01 0.000E+00 0.236E+01 0.537E-05 0.520E-07 -.508E-04 0.597E+02 -.553E-05 -.148E+02 -.667E+02 -.660E-12 0.172E+02 0.702E+01 0.000E+00 -.236E+01 -.537E-05 -.520E-07 0.508E-04 0.131E+02 0.123E-05 -.796E+02 -.136E+02 0.213E-12 0.878E+02 0.466E+00 0.000E+00 -.813E+01 0.165E-03 0.758E-08 -.789E-04 -.131E+02 -.123E-05 0.796E+02 0.136E+02 -.238E-12 -.878E+02 -.466E+00 0.000E+00 0.813E+01 -.165E-03 -.758E-08 0.789E-04 ----------------------------------------------------------------------------------------------- -.117E-09 -.213E-09 0.115E-11 0.345E-12 -.901E-12 -.426E-13 -.409E-13 -.142E-13 -.533E-14 -.186E-10 0.209E-10 0.486E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39760 0.00000 3.91737 0.013088 -0.000000 0.021196 5.51274 0.00000 5.43162 -0.013088 -0.000000 -0.021196 2.97867 0.00000 8.70459 0.010703 -0.000000 -0.009267 15.93167 0.00000 0.64440 -0.010703 -0.000000 0.009267 22.87931 4.96858 7.84447 0.015432 -0.024950 0.016290 15.78569 4.96858 1.43962 -0.015432 -0.024950 -0.016290 5.90836 3.01040 1.47207 -0.015432 0.024950 -0.016290 13.00198 3.01040 7.87692 0.015432 0.024950 0.016290 9.45517 0.00000 4.67449 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51650 3.98949 4.69072 0.000000 -0.000000 0.000000 14.39383 3.98949 4.65827 0.000000 -0.000000 0.000000 19.57052 4.00449 2.25752 0.002105 -0.015759 -0.026477 19.09447 4.00449 7.02657 -0.002105 -0.015759 0.026477 9.21714 3.97449 7.05902 -0.002105 0.015759 0.026477 9.69319 3.97449 2.28997 0.002105 0.015759 -0.026477 21.22174 5.27186 4.77449 -0.091387 -0.019090 0.013915 17.44326 5.27186 4.50960 0.091387 -0.019090 -0.013915 7.56593 2.70712 4.54205 0.091387 0.019090 -0.013915 11.34441 2.70712 4.80694 -0.091387 0.019090 0.013915 16.98012 2.73127 9.24700 0.016228 -0.017634 -0.034594 21.68488 2.73127 0.03709 -0.016228 -0.017634 0.034594 11.80755 5.24771 0.06954 -0.016228 0.017634 0.034594 7.10279 5.24771 9.27945 0.016228 0.017634 -0.034594 3.92974 0.00000 2.50938 -0.019646 -0.000000 0.003738 14.98060 0.00000 6.83961 0.019646 -0.000000 -0.003738 2.22995 0.00000 5.61276 0.000911 -0.000000 0.026602 16.68038 0.00000 3.73623 -0.000911 -0.000000 -0.026602 23.28988 6.18394 1.23749 -0.011880 -0.003124 0.001100 15.37512 6.18394 8.04661 0.011880 -0.003124 -0.001100 5.49779 1.79505 8.07905 0.011880 0.003124 -0.001100 13.41255 1.79505 1.26993 -0.011880 0.003124 0.001100 20.36228 3.85797 8.60776 0.002874 0.041375 -0.040501 18.30271 3.85797 0.67633 -0.002874 0.041375 0.040501 8.42538 4.12101 0.70878 -0.002874 -0.041375 0.040501 10.48495 4.12101 8.64021 0.002874 -0.041375 -0.040501 20.81065 4.13866 3.91521 0.006878 0.027325 -0.016457 17.85434 4.13866 5.36888 -0.006878 0.027325 0.016457 7.97701 3.84032 5.40132 -0.006878 -0.027325 0.016457 10.93332 3.84032 3.94766 0.006878 -0.027325 -0.016457 20.63745 5.12178 6.12100 0.036564 -0.005827 0.017671 18.02755 5.12178 3.16309 -0.036564 -0.005827 -0.017671 8.15022 2.85720 3.19554 -0.036564 0.005827 -0.017671 10.76012 2.85720 6.15345 0.036564 0.005827 0.017671 20.77881 6.56647 4.15408 -0.006282 0.000559 -0.011726 17.88618 6.56647 5.13001 0.006282 0.000559 0.011726 8.00885 1.41251 5.16246 0.006282 -0.000559 0.011726 10.90148 1.41251 4.18653 -0.006282 -0.000559 -0.011726 20.32091 1.44131 8.86236 -0.025166 -0.029997 -0.003880 18.34408 1.44131 0.42173 0.025166 -0.029997 0.003880 8.46675 6.53767 0.45418 0.025166 0.029997 0.003880 10.44358 6.53767 8.89481 -0.025166 0.029997 -0.003880 21.15938 2.91561 1.42151 -0.022890 -0.010064 -0.015135 17.50561 2.91561 7.86258 0.022890 -0.010064 0.015135 7.62828 5.06338 7.89503 0.022890 0.010064 0.015135 11.28205 5.06338 1.45396 -0.022890 0.010064 -0.015135 22.70622 5.34352 4.87456 0.095249 -0.000176 0.054663 15.95878 5.34352 4.40954 -0.095249 -0.000176 -0.054663 6.08145 2.63547 4.44198 -0.095249 0.000176 -0.054663 12.82889 2.63547 4.90700 0.095249 0.000176 0.054663 3.39863 2.68106 0.10988 0.041517 0.003843 -0.020081 15.51171 2.68106 9.23911 -0.041517 0.003843 0.020081 25.38904 5.29792 9.20666 -0.041517 -0.003843 0.020081 13.27596 5.29792 0.07743 0.041517 -0.003843 -0.020081 0.75184 0.00000 1.94947 -0.127396 -0.000000 -0.116395 18.15849 0.00000 7.39952 0.127396 -0.000000 0.116395 9.98628 0.00000 6.62108 -0.037323 -0.000000 0.058265 8.92405 0.00000 2.72791 0.037323 -0.000000 -0.058265 3.56696 2.73297 6.04280 0.059396 0.071998 0.026772 15.34337 2.73297 3.30619 -0.059396 0.071998 -0.026772 25.22070 5.24601 3.27374 -0.059396 -0.071998 -0.026772 13.44430 5.24601 6.01035 0.059396 -0.071998 0.026772 20.28535 5.80319 1.50843 -0.101213 -0.015718 0.030313 18.37964 5.80319 7.77566 0.101213 -0.015718 -0.030313 8.50231 2.17580 7.80811 0.101213 0.015718 -0.030313 10.40802 2.17580 1.54088 -0.101213 0.015718 0.030313 19.78494 2.23271 6.20075 -0.082549 0.021185 -0.014260 18.88006 2.23271 3.08334 0.082549 0.021185 0.014260 9.00272 5.74627 3.11579 0.082549 -0.021185 0.014260 9.90761 5.74627 6.23320 -0.082549 -0.021185 -0.014260 3.62825 2.99920 3.14235 -0.002744 0.029499 0.023608 15.28208 2.99920 6.20664 0.002744 0.029499 -0.023608 25.15941 4.97979 6.17419 0.002744 -0.029499 -0.023608 13.50558 4.97979 3.10990 -0.002744 -0.029499 0.023608 12.20894 0.00000 7.94133 0.049166 -0.000000 -0.035644 6.70140 0.00000 1.40766 -0.049166 -0.000000 0.035644 1.72191 0.00000 2.09801 0.065894 -0.000000 0.079232 17.18842 0.00000 7.25097 -0.065894 -0.000000 -0.079232 0.33716 0.00000 2.82807 0.008296 -0.000000 0.019218 18.57318 0.00000 6.52092 -0.008296 -0.000000 -0.019218 10.89875 0.00000 7.02790 0.034851 -0.000000 0.029547 8.01159 0.00000 2.32109 -0.034851 -0.000000 -0.029547 9.39282 0.00000 7.39079 -0.005913 -0.000000 -0.028272 9.51752 0.00000 1.95819 0.005913 -0.000000 0.028272 4.18498 2.42183 6.77262 0.012930 0.007149 0.017063 14.72536 2.42183 2.57637 -0.012930 0.007149 -0.017063 24.60269 5.55715 2.54392 -0.012930 -0.007149 -0.017063 14.06231 5.55715 6.74017 0.012930 -0.007149 0.017063 3.05652 1.92624 5.77398 -0.005142 -0.041135 0.001994 15.85381 1.92624 3.57500 0.005142 -0.041135 -0.001994 25.73114 6.05274 3.54256 0.005142 0.041135 -0.001994 12.93385 6.05274 5.74153 -0.005142 0.041135 0.001994 21.14098 5.72166 1.02852 0.053148 -0.005572 -0.003990 17.52402 5.72166 8.25557 -0.053148 -0.005572 0.003990 7.64669 2.25733 8.28802 -0.053148 0.005572 0.003990 11.26365 2.25733 1.06097 0.053148 0.005572 -0.003990 20.53160 6.25844 2.34852 0.035291 0.017939 0.062804 18.13340 6.25844 6.93557 -0.035291 0.017939 -0.062804 8.25607 1.72054 6.96802 -0.035291 -0.017939 -0.062804 10.65427 1.72054 2.38097 0.035291 -0.017939 0.062804 20.41452 2.22704 5.45725 0.009032 0.019339 -0.045930 18.25047 2.22704 3.82684 -0.009032 0.019339 0.045930 8.37314 5.75195 3.85929 -0.009032 -0.019339 0.045930 10.53719 5.75195 5.48970 0.009032 -0.019339 -0.045930 20.17465 1.68924 6.92102 0.030788 -0.024536 0.030820 18.49034 1.68924 2.36307 -0.030788 -0.024536 -0.030820 8.61301 6.28975 2.39552 -0.030788 0.024536 -0.030820 10.29732 6.28975 6.95347 0.030788 0.024536 0.030820 3.68132 2.01446 3.07283 0.006489 -0.036303 -0.018740 15.22902 2.01446 6.27616 -0.006489 -0.036303 0.018740 25.10635 5.96453 6.24371 -0.006489 0.036303 0.018740 13.55865 5.96453 3.04038 0.006489 0.036303 -0.018740 22.54729 3.23087 2.60421 -0.019822 -0.033097 0.004964 16.11770 3.23087 6.67989 0.019822 -0.033097 -0.004964 6.24037 4.74812 6.71233 0.019822 0.033097 -0.004964 12.66996 4.74812 2.63665 -0.019822 0.033097 0.004964 13.16034 0.00000 7.65233 -0.007049 -0.000000 0.014930 5.74999 0.00000 1.69666 0.007049 -0.000000 -0.014930 12.17766 0.00000 8.92163 0.038512 -0.000000 0.033903 6.73267 0.00000 0.42736 -0.038512 -0.000000 -0.033903 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1474731693 eV energy without entropy= -689.1474731693 energy(sigma->0) = -689.14747317 d Force = 0.4870346E-03[ 0.997E-04, 0.874E-03] d Energy = 0.4243336E-03 0.627E-04 d Force =-0.2453854E+01[-0.246E+01,-0.245E+01] d Ewald =-0.1938505E+01-0.515E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2906742E-02 (-0.7651369E-02) number of electron 559.9999909 magnetization augmentation part 35.1226239 magnetization free energy = -0.676372332092E+03 energy without entropy= -0.676372332092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1194120E-03 (-0.1622712E-03) number of electron 559.9999909 magnetization augmentation part 35.1211067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9813 0.9813 free energy = -0.676372451504E+03 energy without entropy= -0.676372451504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1318852E-04 (-0.4360150E-05) number of electron 559.9999909 magnetization augmentation part 35.1205484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 1.0712 1.6101 free energy = -0.676372438315E+03 energy without entropy= -0.676372438315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.3195244E-05 (-0.2349486E-05) number of electron 559.9999909 magnetization augmentation part 35.1205484 magnetization free energy = -0.676372435120E+03 energy without entropy= -0.676372435120E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2085 2 -35.2085 3 -34.9046 4 -34.9046 5 -34.7971 6 -34.7970 7 -34.7971 8 -34.7970 9 -38.8295 10 -38.9936 11 -38.8231 12 -38.8230 13 -38.8131 14 -38.8131 15 -38.8131 16 -38.8131 17 -94.9807 18 -94.9807 19 -94.9807 20 -94.9807 21 -94.6845 22 -94.6845 23 -94.6845 24 -94.6845 25 -93.7205 26 -93.7205 27 -93.2026 28 -93.2026 29 -93.0401 30 -93.0401 31 -93.0401 32 -93.0401 33 -74.2760 34 -74.2760 35 -74.2760 36 -74.2760 37 -74.4973 38 -74.4973 39 -74.4973 40 -74.4973 41 -74.4606 42 -74.4606 43 -74.4606 44 -74.4606 45 -74.6492 46 -74.6492 47 -74.6492 48 -74.6492 49 -74.4325 50 -74.4325 51 -74.4325 52 -74.4325 53 -74.3411 54 -74.3411 55 -74.3411 56 -74.3411 57 -74.5781 58 -74.5781 59 -74.5781 60 -74.5781 61 -74.0138 62 -74.0138 63 -74.0138 64 -74.0138 65 -75.0051 66 -75.0051 67 -74.6548 68 -74.6548 69 -74.9100 70 -74.9100 71 -74.9100 72 -74.9100 73 -74.7475 74 -74.7475 75 -74.7475 76 -74.7475 77 -75.1591 78 -75.1591 79 -75.1591 80 -75.1591 81 -74.9579 82 -74.9579 83 -74.9579 84 -74.9579 85 -74.9183 86 -74.9183 87 -38.5433 88 -38.5433 89 -38.9004 90 -38.9004 91 -37.8052 92 -37.8052 93 -38.7604 94 -38.7604 95 -38.0634 96 -38.0634 97 -38.0634 98 -38.0634 99 -38.3793 100 -38.3792 101 -38.3793 102 -38.3792 103 -38.2047 104 -38.2047 105 -38.2047 106 -38.2047 107 -38.3601 108 -38.3601 109 -38.3601 110 -38.3601 111 -38.8844 112 -38.8843 113 -38.8844 114 -38.8843 115 -38.6552 116 -38.6552 117 -38.6552 118 -38.6552 119 -38.4608 120 -38.4608 121 -38.4608 122 -38.4608 123 -38.2607 124 -38.2606 125 -38.2607 126 -38.2606 127 -38.3921 128 -38.3921 129 -38.5676 130 -38.5676 E-fermi : 0.0061 XC(G=0): -8.6862 alpha+bet : -7.9417 Fermi energy: 0.0060704262 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9349 2.00000 2 -27.9349 2.00000 3 -27.6466 2.00000 4 -27.6465 2.00000 5 -27.5342 2.00000 6 -27.5341 2.00000 7 -27.5288 2.00000 8 -27.5287 2.00000 9 -23.4452 2.00000 10 -23.4356 2.00000 11 -23.3766 2.00000 12 -23.3733 2.00000 13 -23.1246 2.00000 14 -23.1189 2.00000 15 -23.0642 2.00000 16 -23.0595 2.00000 17 -19.9282 2.00000 18 -19.8855 2.00000 19 -19.8842 2.00000 20 -19.8381 2.00000 21 -19.7860 2.00000 22 -19.7619 2.00000 23 -19.7403 2.00000 24 -19.7385 2.00000 25 -19.6682 2.00000 26 -19.6505 2.00000 27 -19.6482 2.00000 28 -19.6431 2.00000 29 -19.5611 2.00000 30 -19.5527 2.00000 31 -19.5525 2.00000 32 -19.5463 2.00000 33 -19.5275 2.00000 34 -19.5232 2.00000 35 -19.4845 2.00000 36 -19.4765 2.00000 37 -19.2884 2.00000 38 -19.2526 2.00000 39 -19.2047 2.00000 40 -19.2044 2.00000 41 -19.2036 2.00000 42 -19.1817 2.00000 43 -19.1720 2.00000 44 -19.1675 2.00000 45 -19.1546 2.00000 46 -19.1419 2.00000 47 -19.1032 2.00000 48 -19.0842 2.00000 49 -19.0829 2.00000 50 -19.0358 2.00000 51 -18.9684 2.00000 52 -18.9284 2.00000 53 -18.9254 2.00000 54 -18.9137 2.00000 55 -18.8822 2.00000 56 -18.8692 2.00000 57 -18.8635 2.00000 58 -18.8617 2.00000 59 -18.8201 2.00000 60 -18.8014 2.00000 61 -18.7653 2.00000 62 -18.7415 2.00000 63 -13.3902 2.00000 64 -13.3886 2.00000 65 -12.8261 2.00000 66 -12.8194 2.00000 67 -12.7861 2.00000 68 -12.7822 2.00000 69 -12.6771 2.00000 70 -12.6745 2.00000 71 -11.4544 2.00000 72 -11.4543 2.00000 73 -11.4407 2.00000 74 -11.4382 2.00000 75 -11.4085 2.00000 76 -11.4085 2.00000 77 -11.1843 2.00000 78 -11.1814 2.00000 79 -11.1586 2.00000 80 -11.1532 2.00000 81 -11.1448 2.00000 82 -11.1439 2.00000 83 -11.1130 2.00000 84 -11.1036 2.00000 85 -11.0871 2.00000 86 -11.0805 2.00000 87 -11.0524 2.00000 88 -11.0496 2.00000 89 -11.0338 2.00000 90 -11.0274 2.00000 91 -11.0262 2.00000 92 -11.0247 2.00000 93 -11.0150 2.00000 94 -11.0127 2.00000 95 -9.4450 2.00000 96 -9.2693 2.00000 97 -9.2425 2.00000 98 -9.0655 2.00000 99 -9.0623 2.00000 100 -8.8176 2.00000 101 -8.8145 2.00000 102 -8.6596 2.00000 103 -8.0038 2.00000 104 -7.8293 2.00000 105 -7.8289 2.00000 106 -7.7127 2.00000 107 -7.6930 2.00000 108 -7.6722 2.00000 109 -7.6333 2.00000 110 -7.5979 2.00000 111 -7.5942 2.00000 112 -7.5010 2.00000 113 -7.4909 2.00000 114 -7.4530 2.00000 115 -7.4411 2.00000 116 -7.4338 2.00000 117 -7.3864 2.00000 118 -7.3477 2.00000 119 -7.3064 2.00000 120 -7.2886 2.00000 121 -7.2841 2.00000 122 -7.2254 2.00000 123 -7.1766 2.00000 124 -7.0586 2.00000 125 -7.0081 2.00000 126 -6.9762 2.00000 127 -6.9664 2.00000 128 -6.8613 2.00000 129 -6.7680 2.00000 130 -6.7427 2.00000 131 -6.6439 2.00000 132 -6.6416 2.00000 133 -6.6183 2.00000 134 -6.5780 2.00000 135 -6.5550 2.00000 136 -6.4908 2.00000 137 -6.3692 2.00000 138 -6.3486 2.00000 139 -6.3460 2.00000 140 -6.2175 2.00000 141 -6.2157 2.00000 142 -6.1870 2.00000 143 -6.0749 2.00000 144 -6.0678 2.00000 145 -5.9289 2.00000 146 -5.9283 2.00000 147 -5.7334 2.00000 148 -5.6935 2.00000 149 -5.3382 2.00000 150 -5.2841 2.00000 151 -5.1849 2.00000 152 -5.1705 2.00000 153 -4.9242 2.00000 154 -4.8502 2.00000 155 -4.8338 2.00000 156 -4.8227 2.00000 157 -4.7497 2.00000 158 -4.6492 2.00000 159 -4.5669 2.00000 160 -4.5582 2.00000 161 -4.5407 2.00000 162 -4.4495 2.00000 163 -4.4251 2.00000 164 -4.3713 2.00000 165 -4.3165 2.00000 166 -4.2855 2.00000 167 -4.1194 2.00000 168 -4.1031 2.00000 169 -3.7979 2.00000 170 -3.7467 2.00000 171 -3.7294 2.00000 172 -3.6755 2.00000 173 -3.6330 2.00000 174 -3.5901 2.00000 175 -3.5178 2.00000 176 -3.4935 2.00000 177 -3.4483 2.00000 178 -3.4450 2.00000 179 -3.4006 2.00000 180 -3.3458 2.00000 181 -3.2641 2.00000 182 -3.2449 2.00000 183 -3.2407 2.00000 184 -3.2357 2.00000 185 -3.1915 2.00000 186 -3.1694 2.00000 187 -3.1618 2.00000 188 -3.1209 2.00000 189 -3.1156 2.00000 190 -3.0899 2.00000 191 -3.0438 2.00000 192 -2.9824 2.00000 193 -2.9577 2.00000 194 -2.9489 2.00000 195 -2.8985 2.00000 196 -2.8442 2.00000 197 -2.8286 2.00000 198 -2.8181 2.00000 199 -2.8102 2.00000 200 -2.7414 2.00000 201 -2.7381 2.00000 202 -2.6665 2.00000 203 -2.5804 2.00000 204 -2.5685 2.00000 205 -2.5479 2.00000 206 -2.5296 2.00000 207 -2.5140 2.00000 208 -2.4861 2.00000 209 -2.3988 2.00000 210 -2.3795 2.00000 211 -2.3154 2.00000 212 -2.2660 2.00000 213 -2.2462 2.00000 214 -2.2230 2.00000 215 -2.1856 2.00000 216 -2.1580 2.00000 217 -2.1244 2.00000 218 -2.1198 2.00000 219 -2.0261 2.00000 220 -2.0013 2.00000 221 -1.9813 2.00000 222 -1.9599 2.00000 223 -1.8909 2.00000 224 -1.7770 2.00000 225 -1.7602 2.00000 226 -1.7537 2.00000 227 -1.7214 2.00000 228 -1.6998 2.00000 229 -1.5821 2.00000 230 -1.5740 2.00000 231 -1.5160 2.00000 232 -1.5157 2.00000 233 -1.4767 2.00000 234 -1.4693 2.00000 235 -1.3769 2.00000 236 -1.3614 2.00000 237 -1.2994 2.00000 238 -1.2730 2.00000 239 -1.2542 2.00000 240 -1.1915 2.00000 241 -1.1809 2.00000 242 -1.1622 2.00000 243 -1.1541 2.00000 244 -1.1444 2.00000 245 -1.1212 2.00000 246 -1.0785 2.00000 247 -1.0732 2.00000 248 -1.0437 2.00000 249 -1.0275 2.00000 250 -1.0213 2.00000 251 -1.0184 2.00000 252 -0.9583 2.00000 253 -0.9445 2.00000 254 -0.9397 2.00000 255 -0.9293 2.00000 256 -0.8976 2.00000 257 -0.8880 2.00000 258 -0.8755 2.00000 259 -0.8704 2.00000 260 -0.8617 2.00000 261 -0.8319 2.00000 262 -0.8256 2.00000 263 -0.8114 2.00000 264 -0.8062 2.00000 265 -0.7837 2.00000 266 -0.7666 2.00000 267 -0.7327 2.00000 268 -0.7098 2.00000 269 -0.7036 2.00000 270 -0.6812 2.00000 271 -0.6321 2.00000 272 -0.6241 2.00000 273 -0.6178 2.00000 274 -0.6091 2.00000 275 -0.5538 2.00000 276 -0.5408 2.00000 277 -0.5322 2.00000 278 -0.5282 2.00000 279 -0.3300 2.00000 280 -0.3166 2.00000 281 4.6778 0.00000 282 5.7957 0.00000 283 6.0196 0.00000 284 6.3550 0.00000 285 6.4455 0.00000 286 6.6211 0.00000 287 6.6570 0.00000 288 6.7298 0.00000 289 6.8744 0.00000 290 6.9434 0.00000 291 7.0770 0.00000 292 7.1191 0.00000 293 7.1576 0.00000 294 7.2333 0.00000 295 7.3133 0.00000 296 7.3401 0.00000 297 7.3848 0.00000 298 7.4857 0.00000 299 7.5844 0.00000 300 7.6690 0.00000 301 7.7018 0.00000 302 7.7056 0.00000 303 7.7667 0.00000 304 7.7817 0.00000 305 7.8180 0.00000 306 7.8588 0.00000 307 7.8645 0.00000 308 7.9162 0.00000 309 7.9369 0.00000 310 8.0291 0.00000 311 8.0577 0.00000 312 8.0768 0.00000 313 8.1100 0.00000 314 8.1160 0.00000 315 8.1703 0.00000 316 8.1743 0.00000 317 8.2092 0.00000 318 8.2136 0.00000 319 8.2418 0.00000 320 8.2802 0.00000 321 8.2860 0.00000 322 8.3057 0.00000 323 8.3603 0.00000 324 8.4478 0.00000 325 8.4567 0.00000 326 8.4680 0.00000 327 8.5174 0.00000 328 8.5341 0.00000 329 8.5588 0.00000 330 8.6415 0.00000 331 8.7016 0.00000 332 8.7021 0.00000 333 8.7336 0.00000 334 8.7349 0.00000 335 8.7373 0.00000 336 8.7900 0.00000 337 8.8062 0.00000 338 8.8433 0.00000 339 8.9397 0.00000 340 8.9640 0.00000 341 8.9644 0.00000 342 9.0049 0.00000 343 9.0324 0.00000 344 9.0434 0.00000 345 9.0438 0.00000 346 9.0533 0.00000 347 9.1532 0.00000 348 9.1783 0.00000 349 9.2107 0.00000 350 9.2348 0.00000 351 9.2540 0.00000 352 9.3301 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9349 2.00000 2 -27.9349 2.00000 3 -27.6465 2.00000 4 -27.6465 2.00000 5 -27.5342 2.00000 6 -27.5342 2.00000 7 -27.5287 2.00000 8 -27.5287 2.00000 9 -23.4444 2.00000 10 -23.4364 2.00000 11 -23.3774 2.00000 12 -23.3725 2.00000 13 -23.1250 2.00000 14 -23.1184 2.00000 15 -23.0637 2.00000 16 -23.0600 2.00000 17 -19.9280 2.00000 18 -19.8859 2.00000 19 -19.8832 2.00000 20 -19.8400 2.00000 21 -19.7835 2.00000 22 -19.7605 2.00000 23 -19.7421 2.00000 24 -19.7394 2.00000 25 -19.6685 2.00000 26 -19.6501 2.00000 27 -19.6490 2.00000 28 -19.6436 2.00000 29 -19.5625 2.00000 30 -19.5537 2.00000 31 -19.5502 2.00000 32 -19.5454 2.00000 33 -19.5261 2.00000 34 -19.5250 2.00000 35 -19.4804 2.00000 36 -19.4801 2.00000 37 -19.2861 2.00000 38 -19.2543 2.00000 39 -19.2092 2.00000 40 -19.2083 2.00000 41 -19.1997 2.00000 42 -19.1818 2.00000 43 -19.1701 2.00000 44 -19.1700 2.00000 45 -19.1525 2.00000 46 -19.1421 2.00000 47 -19.0991 2.00000 48 -19.0881 2.00000 49 -19.0755 2.00000 50 -19.0412 2.00000 51 -18.9674 2.00000 52 -18.9297 2.00000 53 -18.9251 2.00000 54 -18.9141 2.00000 55 -18.8828 2.00000 56 -18.8685 2.00000 57 -18.8626 2.00000 58 -18.8618 2.00000 59 -18.8203 2.00000 60 -18.8013 2.00000 61 -18.7654 2.00000 62 -18.7415 2.00000 63 -13.3894 2.00000 64 -13.3893 2.00000 65 -12.8233 2.00000 66 -12.8225 2.00000 67 -12.7843 2.00000 68 -12.7838 2.00000 69 -12.6759 2.00000 70 -12.6754 2.00000 71 -11.4546 2.00000 72 -11.4542 2.00000 73 -11.4399 2.00000 74 -11.4390 2.00000 75 -11.4085 2.00000 76 -11.4084 2.00000 77 -11.1830 2.00000 78 -11.1828 2.00000 79 -11.1575 2.00000 80 -11.1571 2.00000 81 -11.1433 2.00000 82 -11.1428 2.00000 83 -11.1090 2.00000 84 -11.1090 2.00000 85 -11.0831 2.00000 86 -11.0831 2.00000 87 -11.0510 2.00000 88 -11.0509 2.00000 89 -11.0314 2.00000 90 -11.0310 2.00000 91 -11.0253 2.00000 92 -11.0251 2.00000 93 -11.0137 2.00000 94 -11.0137 2.00000 95 -9.4338 2.00000 96 -9.2986 2.00000 97 -9.2274 2.00000 98 -9.1015 2.00000 99 -8.9990 2.00000 100 -8.8716 2.00000 101 -8.7789 2.00000 102 -8.6677 2.00000 103 -7.9918 2.00000 104 -7.8629 2.00000 105 -7.8300 2.00000 106 -7.6935 2.00000 107 -7.6830 2.00000 108 -7.6666 2.00000 109 -7.6291 2.00000 110 -7.6255 2.00000 111 -7.5567 2.00000 112 -7.5519 2.00000 113 -7.4651 2.00000 114 -7.4407 2.00000 115 -7.4296 2.00000 116 -7.4169 2.00000 117 -7.3859 2.00000 118 -7.3743 2.00000 119 -7.3015 2.00000 120 -7.2987 2.00000 121 -7.2714 2.00000 122 -7.2339 2.00000 123 -7.1498 2.00000 124 -7.0705 2.00000 125 -7.0021 2.00000 126 -6.9995 2.00000 127 -6.9719 2.00000 128 -6.9308 2.00000 129 -6.7339 2.00000 130 -6.7073 2.00000 131 -6.6807 2.00000 132 -6.6401 2.00000 133 -6.5854 2.00000 134 -6.5731 2.00000 135 -6.5337 2.00000 136 -6.4909 2.00000 137 -6.4099 2.00000 138 -6.3600 2.00000 139 -6.3180 2.00000 140 -6.2347 2.00000 141 -6.2060 2.00000 142 -6.1885 2.00000 143 -6.0708 2.00000 144 -6.0693 2.00000 145 -5.9363 2.00000 146 -5.9189 2.00000 147 -5.7245 2.00000 148 -5.7026 2.00000 149 -5.3229 2.00000 150 -5.2931 2.00000 151 -5.2084 2.00000 152 -5.1654 2.00000 153 -4.8962 2.00000 154 -4.8835 2.00000 155 -4.8264 2.00000 156 -4.7664 2.00000 157 -4.7433 2.00000 158 -4.7034 2.00000 159 -4.5648 2.00000 160 -4.5561 2.00000 161 -4.4952 2.00000 162 -4.4754 2.00000 163 -4.4115 2.00000 164 -4.3948 2.00000 165 -4.3087 2.00000 166 -4.3069 2.00000 167 -4.1291 2.00000 168 -4.0987 2.00000 169 -3.8090 2.00000 170 -3.7602 2.00000 171 -3.7085 2.00000 172 -3.6739 2.00000 173 -3.6205 2.00000 174 -3.5921 2.00000 175 -3.5441 2.00000 176 -3.4977 2.00000 177 -3.4605 2.00000 178 -3.4415 2.00000 179 -3.3873 2.00000 180 -3.3700 2.00000 181 -3.2515 2.00000 182 -3.2476 2.00000 183 -3.2262 2.00000 184 -3.2165 2.00000 185 -3.1695 2.00000 186 -3.1606 2.00000 187 -3.1583 2.00000 188 -3.1522 2.00000 189 -3.1139 2.00000 190 -3.0865 2.00000 191 -3.0481 2.00000 192 -2.9650 2.00000 193 -2.9583 2.00000 194 -2.9301 2.00000 195 -2.9069 2.00000 196 -2.8882 2.00000 197 -2.8597 2.00000 198 -2.8219 2.00000 199 -2.7915 2.00000 200 -2.7325 2.00000 201 -2.6914 2.00000 202 -2.6812 2.00000 203 -2.5772 2.00000 204 -2.5569 2.00000 205 -2.5423 2.00000 206 -2.5369 2.00000 207 -2.5069 2.00000 208 -2.4928 2.00000 209 -2.4091 2.00000 210 -2.3775 2.00000 211 -2.2962 2.00000 212 -2.2957 2.00000 213 -2.2221 2.00000 214 -2.2107 2.00000 215 -2.1875 2.00000 216 -2.1577 2.00000 217 -2.1225 2.00000 218 -2.1086 2.00000 219 -2.0951 2.00000 220 -2.0015 2.00000 221 -1.9765 2.00000 222 -1.9493 2.00000 223 -1.8695 2.00000 224 -1.7730 2.00000 225 -1.7727 2.00000 226 -1.7576 2.00000 227 -1.7218 2.00000 228 -1.7110 2.00000 229 -1.5763 2.00000 230 -1.5756 2.00000 231 -1.5088 2.00000 232 -1.5046 2.00000 233 -1.4879 2.00000 234 -1.4363 2.00000 235 -1.3830 2.00000 236 -1.3704 2.00000 237 -1.3074 2.00000 238 -1.2718 2.00000 239 -1.2624 2.00000 240 -1.1836 2.00000 241 -1.1772 2.00000 242 -1.1601 2.00000 243 -1.1508 2.00000 244 -1.1335 2.00000 245 -1.1224 2.00000 246 -1.0890 2.00000 247 -1.0799 2.00000 248 -1.0698 2.00000 249 -1.0201 2.00000 250 -1.0046 2.00000 251 -0.9931 2.00000 252 -0.9803 2.00000 253 -0.9761 2.00000 254 -0.9485 2.00000 255 -0.9191 2.00000 256 -0.9086 2.00000 257 -0.8923 2.00000 258 -0.8768 2.00000 259 -0.8697 2.00000 260 -0.8458 2.00000 261 -0.8395 2.00000 262 -0.8129 2.00000 263 -0.7917 2.00000 264 -0.7690 2.00000 265 -0.7615 2.00000 266 -0.7590 2.00000 267 -0.7550 2.00000 268 -0.7476 2.00000 269 -0.6990 2.00000 270 -0.6968 2.00000 271 -0.6587 2.00000 272 -0.6269 2.00000 273 -0.6244 2.00000 274 -0.6003 2.00000 275 -0.5563 2.00000 276 -0.5475 2.00000 277 -0.5401 2.00000 278 -0.4816 2.00000 279 -0.3380 2.00000 280 -0.3274 2.00000 281 5.0425 0.00000 282 5.1838 0.00000 283 6.1165 0.00000 284 6.2208 0.00000 285 6.4777 0.00000 286 6.6569 0.00000 287 6.6699 0.00000 288 6.7696 0.00000 289 6.9248 0.00000 290 7.0232 0.00000 291 7.1262 0.00000 292 7.2144 0.00000 293 7.2816 0.00000 294 7.3263 0.00000 295 7.3425 0.00000 296 7.3528 0.00000 297 7.4018 0.00000 298 7.5277 0.00000 299 7.5703 0.00000 300 7.5984 0.00000 301 7.6567 0.00000 302 7.6580 0.00000 303 7.7353 0.00000 304 7.7690 0.00000 305 7.8034 0.00000 306 7.8187 0.00000 307 7.9009 0.00000 308 7.9523 0.00000 309 7.9531 0.00000 310 7.9654 0.00000 311 7.9841 0.00000 312 8.0296 0.00000 313 8.0756 0.00000 314 8.0791 0.00000 315 8.1083 0.00000 316 8.1400 0.00000 317 8.1720 0.00000 318 8.2270 0.00000 319 8.2421 0.00000 320 8.2827 0.00000 321 8.3462 0.00000 322 8.3669 0.00000 323 8.3978 0.00000 324 8.4321 0.00000 325 8.4664 0.00000 326 8.4900 0.00000 327 8.5124 0.00000 328 8.5299 0.00000 329 8.5703 0.00000 330 8.5709 0.00000 331 8.5769 0.00000 332 8.6720 0.00000 333 8.6783 0.00000 334 8.7207 0.00000 335 8.7599 0.00000 336 8.8110 0.00000 337 8.8226 0.00000 338 8.8724 0.00000 339 8.8997 0.00000 340 8.9623 0.00000 341 8.9642 0.00000 342 9.0149 0.00000 343 9.0277 0.00000 344 9.0639 0.00000 345 9.0656 0.00000 346 9.0666 0.00000 347 9.1628 0.00000 348 9.1929 0.00000 349 9.2111 0.00000 350 9.2493 0.00000 351 9.2583 0.00000 352 9.2669 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9349 2.00000 2 -27.9349 2.00000 3 -27.6465 2.00000 4 -27.6465 2.00000 5 -27.5342 2.00000 6 -27.5341 2.00000 7 -27.5288 2.00000 8 -27.5287 2.00000 9 -23.4436 2.00000 10 -23.4372 2.00000 11 -23.3783 2.00000 12 -23.3716 2.00000 13 -23.1255 2.00000 14 -23.1179 2.00000 15 -23.0632 2.00000 16 -23.0606 2.00000 17 -19.9287 2.00000 18 -19.8851 2.00000 19 -19.8836 2.00000 20 -19.8388 2.00000 21 -19.7812 2.00000 22 -19.7617 2.00000 23 -19.7428 2.00000 24 -19.7413 2.00000 25 -19.6693 2.00000 26 -19.6520 2.00000 27 -19.6483 2.00000 28 -19.6426 2.00000 29 -19.5627 2.00000 30 -19.5545 2.00000 31 -19.5497 2.00000 32 -19.5436 2.00000 33 -19.5284 2.00000 34 -19.5237 2.00000 35 -19.4805 2.00000 36 -19.4801 2.00000 37 -19.2832 2.00000 38 -19.2558 2.00000 39 -19.2130 2.00000 40 -19.2127 2.00000 41 -19.1968 2.00000 42 -19.1821 2.00000 43 -19.1712 2.00000 44 -19.1683 2.00000 45 -19.1516 2.00000 46 -19.1424 2.00000 47 -19.0922 2.00000 48 -19.0900 2.00000 49 -19.0711 2.00000 50 -19.0478 2.00000 51 -18.9684 2.00000 52 -18.9295 2.00000 53 -18.9245 2.00000 54 -18.9148 2.00000 55 -18.8834 2.00000 56 -18.8674 2.00000 57 -18.8622 2.00000 58 -18.8621 2.00000 59 -18.8205 2.00000 60 -18.8013 2.00000 61 -18.7657 2.00000 62 -18.7415 2.00000 63 -13.3902 2.00000 64 -13.3885 2.00000 65 -12.8262 2.00000 66 -12.8196 2.00000 67 -12.7857 2.00000 68 -12.7822 2.00000 69 -12.6774 2.00000 70 -12.6739 2.00000 71 -11.4550 2.00000 72 -11.4540 2.00000 73 -11.4398 2.00000 74 -11.4391 2.00000 75 -11.4086 2.00000 76 -11.4083 2.00000 77 -11.1841 2.00000 78 -11.1815 2.00000 79 -11.1582 2.00000 80 -11.1542 2.00000 81 -11.1458 2.00000 82 -11.1434 2.00000 83 -11.1135 2.00000 84 -11.1030 2.00000 85 -11.0867 2.00000 86 -11.0814 2.00000 87 -11.0527 2.00000 88 -11.0492 2.00000 89 -11.0343 2.00000 90 -11.0268 2.00000 91 -11.0258 2.00000 92 -11.0254 2.00000 93 -11.0150 2.00000 94 -11.0127 2.00000 95 -9.4445 2.00000 96 -9.2639 2.00000 97 -9.2334 2.00000 98 -9.0811 2.00000 99 -9.0364 2.00000 100 -8.8536 2.00000 101 -8.8474 2.00000 102 -8.6113 2.00000 103 -7.9962 2.00000 104 -7.8452 2.00000 105 -7.8366 2.00000 106 -7.7221 2.00000 107 -7.6824 2.00000 108 -7.6695 2.00000 109 -7.6305 2.00000 110 -7.6194 2.00000 111 -7.6012 2.00000 112 -7.4671 2.00000 113 -7.4656 2.00000 114 -7.4464 2.00000 115 -7.4421 2.00000 116 -7.4232 2.00000 117 -7.3789 2.00000 118 -7.3567 2.00000 119 -7.2984 2.00000 120 -7.2782 2.00000 121 -7.2715 2.00000 122 -7.2709 2.00000 123 -7.1899 2.00000 124 -7.0721 2.00000 125 -7.0006 2.00000 126 -6.9751 2.00000 127 -6.9722 2.00000 128 -6.8794 2.00000 129 -6.8047 2.00000 130 -6.7517 2.00000 131 -6.6302 2.00000 132 -6.6169 2.00000 133 -6.6035 2.00000 134 -6.5550 2.00000 135 -6.5260 2.00000 136 -6.5025 2.00000 137 -6.4149 2.00000 138 -6.3566 2.00000 139 -6.3334 2.00000 140 -6.2252 2.00000 141 -6.2065 2.00000 142 -6.1822 2.00000 143 -6.0798 2.00000 144 -6.0635 2.00000 145 -5.9460 2.00000 146 -5.9067 2.00000 147 -5.7159 2.00000 148 -5.7120 2.00000 149 -5.3404 2.00000 150 -5.2472 2.00000 151 -5.2416 2.00000 152 -5.1588 2.00000 153 -4.9193 2.00000 154 -4.8848 2.00000 155 -4.7875 2.00000 156 -4.7666 2.00000 157 -4.7582 2.00000 158 -4.6589 2.00000 159 -4.6257 2.00000 160 -4.5470 2.00000 161 -4.4799 2.00000 162 -4.4694 2.00000 163 -4.4532 2.00000 164 -4.3544 2.00000 165 -4.3233 2.00000 166 -4.3125 2.00000 167 -4.1362 2.00000 168 -4.0935 2.00000 169 -3.8251 2.00000 170 -3.7355 2.00000 171 -3.7298 2.00000 172 -3.6676 2.00000 173 -3.6168 2.00000 174 -3.6125 2.00000 175 -3.5008 2.00000 176 -3.4953 2.00000 177 -3.4895 2.00000 178 -3.4004 2.00000 179 -3.3996 2.00000 180 -3.3893 2.00000 181 -3.2805 2.00000 182 -3.2539 2.00000 183 -3.2183 2.00000 184 -3.2171 2.00000 185 -3.1819 2.00000 186 -3.1541 2.00000 187 -3.1481 2.00000 188 -3.1394 2.00000 189 -3.0917 2.00000 190 -3.0898 2.00000 191 -3.0542 2.00000 192 -2.9924 2.00000 193 -2.9749 2.00000 194 -2.9197 2.00000 195 -2.8913 2.00000 196 -2.8715 2.00000 197 -2.8566 2.00000 198 -2.8111 2.00000 199 -2.7734 2.00000 200 -2.7310 2.00000 201 -2.7078 2.00000 202 -2.6611 2.00000 203 -2.5728 2.00000 204 -2.5676 2.00000 205 -2.5473 2.00000 206 -2.5364 2.00000 207 -2.5310 2.00000 208 -2.4754 2.00000 209 -2.4197 2.00000 210 -2.3772 2.00000 211 -2.3207 2.00000 212 -2.2651 2.00000 213 -2.2172 2.00000 214 -2.1933 2.00000 215 -2.1901 2.00000 216 -2.1699 2.00000 217 -2.1638 2.00000 218 -2.1071 2.00000 219 -2.0130 2.00000 220 -2.0090 2.00000 221 -1.9784 2.00000 222 -1.9622 2.00000 223 -1.8949 2.00000 224 -1.7775 2.00000 225 -1.7722 2.00000 226 -1.7554 2.00000 227 -1.7547 2.00000 228 -1.7018 2.00000 229 -1.5779 2.00000 230 -1.5617 2.00000 231 -1.5064 2.00000 232 -1.4971 2.00000 233 -1.4966 2.00000 234 -1.4294 2.00000 235 -1.3845 2.00000 236 -1.3640 2.00000 237 -1.3073 2.00000 238 -1.2680 2.00000 239 -1.2626 2.00000 240 -1.2186 2.00000 241 -1.1908 2.00000 242 -1.1678 2.00000 243 -1.1456 2.00000 244 -1.1446 2.00000 245 -1.1075 2.00000 246 -1.0976 2.00000 247 -1.0474 2.00000 248 -1.0425 2.00000 249 -1.0300 2.00000 250 -1.0230 2.00000 251 -0.9877 2.00000 252 -0.9866 2.00000 253 -0.9631 2.00000 254 -0.9319 2.00000 255 -0.9293 2.00000 256 -0.8946 2.00000 257 -0.8911 2.00000 258 -0.8777 2.00000 259 -0.8771 2.00000 260 -0.8635 2.00000 261 -0.8439 2.00000 262 -0.8271 2.00000 263 -0.8100 2.00000 264 -0.7810 2.00000 265 -0.7735 2.00000 266 -0.7556 2.00000 267 -0.7358 2.00000 268 -0.7132 2.00000 269 -0.6911 2.00000 270 -0.6854 2.00000 271 -0.6558 2.00000 272 -0.6476 2.00000 273 -0.6274 2.00000 274 -0.5994 2.00000 275 -0.5686 2.00000 276 -0.5475 2.00000 277 -0.5430 2.00000 278 -0.4809 2.00000 279 -0.3339 2.00000 280 -0.3216 2.00000 281 5.2332 0.00000 282 5.4142 0.00000 283 5.4375 0.00000 284 6.0266 0.00000 285 6.6016 0.00000 286 6.6683 0.00000 287 6.8873 0.00000 288 6.9295 0.00000 289 6.9961 0.00000 290 7.0847 0.00000 291 7.1556 0.00000 292 7.1593 0.00000 293 7.3183 0.00000 294 7.3505 0.00000 295 7.3834 0.00000 296 7.3946 0.00000 297 7.4044 0.00000 298 7.4405 0.00000 299 7.4550 0.00000 300 7.5486 0.00000 301 7.6259 0.00000 302 7.7246 0.00000 303 7.7604 0.00000 304 7.8136 0.00000 305 7.8406 0.00000 306 7.8558 0.00000 307 7.8976 0.00000 308 7.9013 0.00000 309 7.9106 0.00000 310 7.9964 0.00000 311 8.0136 0.00000 312 8.0281 0.00000 313 8.0776 0.00000 314 8.0804 0.00000 315 8.1139 0.00000 316 8.1150 0.00000 317 8.1696 0.00000 318 8.1733 0.00000 319 8.1907 0.00000 320 8.2825 0.00000 321 8.2833 0.00000 322 8.3050 0.00000 323 8.4044 0.00000 324 8.4407 0.00000 325 8.4454 0.00000 326 8.5064 0.00000 327 8.5322 0.00000 328 8.5458 0.00000 329 8.5618 0.00000 330 8.6077 0.00000 331 8.6813 0.00000 332 8.7238 0.00000 333 8.7352 0.00000 334 8.7627 0.00000 335 8.7684 0.00000 336 8.7861 0.00000 337 8.8023 0.00000 338 8.8161 0.00000 339 8.8198 0.00000 340 8.8626 0.00000 341 8.9160 0.00000 342 8.9511 0.00000 343 8.9715 0.00000 344 9.0346 0.00000 345 9.0734 0.00000 346 9.0820 0.00000 347 9.0916 0.00000 348 9.1867 0.00000 349 9.1989 0.00000 350 9.2052 0.00000 351 9.2581 0.00000 352 9.2645 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9349 2.00000 2 -27.9349 2.00000 3 -27.6466 2.00000 4 -27.6465 2.00000 5 -27.5342 2.00000 6 -27.5341 2.00000 7 -27.5288 2.00000 8 -27.5287 2.00000 9 -23.4449 2.00000 10 -23.4353 2.00000 11 -23.3764 2.00000 12 -23.3732 2.00000 13 -23.1249 2.00000 14 -23.1193 2.00000 15 -23.0643 2.00000 16 -23.0596 2.00000 17 -19.9374 2.00000 18 -19.8992 2.00000 19 -19.8768 2.00000 20 -19.8260 2.00000 21 -19.7774 2.00000 22 -19.7729 2.00000 23 -19.7354 2.00000 24 -19.7349 2.00000 25 -19.6666 2.00000 26 -19.6505 2.00000 27 -19.6454 2.00000 28 -19.6441 2.00000 29 -19.5785 2.00000 30 -19.5721 2.00000 31 -19.5428 2.00000 32 -19.5303 2.00000 33 -19.5287 2.00000 34 -19.5115 2.00000 35 -19.4843 2.00000 36 -19.4786 2.00000 37 -19.2827 2.00000 38 -19.2519 2.00000 39 -19.2046 2.00000 40 -19.2035 2.00000 41 -19.2012 2.00000 42 -19.1847 2.00000 43 -19.1720 2.00000 44 -19.1685 2.00000 45 -19.1468 2.00000 46 -19.1403 2.00000 47 -19.0982 2.00000 48 -19.0908 2.00000 49 -19.0836 2.00000 50 -19.0402 2.00000 51 -18.9668 2.00000 52 -18.9295 2.00000 53 -18.9283 2.00000 54 -18.9173 2.00000 55 -18.8827 2.00000 56 -18.8691 2.00000 57 -18.8658 2.00000 58 -18.8648 2.00000 59 -18.8194 2.00000 60 -18.8004 2.00000 61 -18.7652 2.00000 62 -18.7416 2.00000 63 -13.3927 2.00000 64 -13.3921 2.00000 65 -12.8266 2.00000 66 -12.8209 2.00000 67 -12.7772 2.00000 68 -12.7756 2.00000 69 -12.6777 2.00000 70 -12.6732 2.00000 71 -11.4556 2.00000 72 -11.4549 2.00000 73 -11.4408 2.00000 74 -11.4386 2.00000 75 -11.4128 2.00000 76 -11.4121 2.00000 77 -11.1837 2.00000 78 -11.1810 2.00000 79 -11.1591 2.00000 80 -11.1534 2.00000 81 -11.1443 2.00000 82 -11.1438 2.00000 83 -11.1146 2.00000 84 -11.1041 2.00000 85 -11.0870 2.00000 86 -11.0803 2.00000 87 -11.0527 2.00000 88 -11.0490 2.00000 89 -11.0329 2.00000 90 -11.0275 2.00000 91 -11.0263 2.00000 92 -11.0263 2.00000 93 -11.0154 2.00000 94 -11.0119 2.00000 95 -9.4022 2.00000 96 -9.2094 2.00000 97 -9.1970 2.00000 98 -9.0968 2.00000 99 -9.0110 2.00000 100 -8.8929 2.00000 101 -8.8863 2.00000 102 -8.7235 2.00000 103 -7.9564 2.00000 104 -7.8942 2.00000 105 -7.8858 2.00000 106 -7.7069 2.00000 107 -7.7022 2.00000 108 -7.6783 2.00000 109 -7.6271 2.00000 110 -7.5946 2.00000 111 -7.5768 2.00000 112 -7.5003 2.00000 113 -7.4975 2.00000 114 -7.4582 2.00000 115 -7.4398 2.00000 116 -7.4123 2.00000 117 -7.3880 2.00000 118 -7.3424 2.00000 119 -7.3243 2.00000 120 -7.2900 2.00000 121 -7.2675 2.00000 122 -7.1896 2.00000 123 -7.1679 2.00000 124 -7.0896 2.00000 125 -7.0571 2.00000 126 -6.9404 2.00000 127 -6.8870 2.00000 128 -6.8795 2.00000 129 -6.7457 2.00000 130 -6.7285 2.00000 131 -6.6904 2.00000 132 -6.6441 2.00000 133 -6.5679 2.00000 134 -6.5560 2.00000 135 -6.5303 2.00000 136 -6.4883 2.00000 137 -6.3706 2.00000 138 -6.3198 2.00000 139 -6.2899 2.00000 140 -6.2661 2.00000 141 -6.2619 2.00000 142 -6.1436 2.00000 143 -6.1320 2.00000 144 -6.1153 2.00000 145 -5.9337 2.00000 146 -5.9197 2.00000 147 -5.7281 2.00000 148 -5.6916 2.00000 149 -5.3477 2.00000 150 -5.2557 2.00000 151 -5.1758 2.00000 152 -5.1388 2.00000 153 -4.9586 2.00000 154 -4.8725 2.00000 155 -4.8000 2.00000 156 -4.7933 2.00000 157 -4.7656 2.00000 158 -4.6423 2.00000 159 -4.5904 2.00000 160 -4.5664 2.00000 161 -4.5178 2.00000 162 -4.5054 2.00000 163 -4.4300 2.00000 164 -4.3456 2.00000 165 -4.2891 2.00000 166 -4.2515 2.00000 167 -4.2115 2.00000 168 -4.1904 2.00000 169 -3.7994 2.00000 170 -3.7858 2.00000 171 -3.7551 2.00000 172 -3.6285 2.00000 173 -3.5862 2.00000 174 -3.5515 2.00000 175 -3.4688 2.00000 176 -3.4338 2.00000 177 -3.4019 2.00000 178 -3.3423 2.00000 179 -3.3398 2.00000 180 -3.3113 2.00000 181 -3.3046 2.00000 182 -3.2440 2.00000 183 -3.1997 2.00000 184 -3.1975 2.00000 185 -3.1744 2.00000 186 -3.1697 2.00000 187 -3.1407 2.00000 188 -3.1364 2.00000 189 -3.1068 2.00000 190 -3.0856 2.00000 191 -3.0631 2.00000 192 -3.0432 2.00000 193 -3.0061 2.00000 194 -2.9542 2.00000 195 -2.9324 2.00000 196 -2.8986 2.00000 197 -2.8868 2.00000 198 -2.8546 2.00000 199 -2.7922 2.00000 200 -2.7691 2.00000 201 -2.7214 2.00000 202 -2.6512 2.00000 203 -2.6208 2.00000 204 -2.6012 2.00000 205 -2.6009 2.00000 206 -2.5952 2.00000 207 -2.5322 2.00000 208 -2.5188 2.00000 209 -2.3963 2.00000 210 -2.3801 2.00000 211 -2.2884 2.00000 212 -2.2364 2.00000 213 -2.2356 2.00000 214 -2.2022 2.00000 215 -2.1852 2.00000 216 -2.1812 2.00000 217 -2.1320 2.00000 218 -2.0321 2.00000 219 -2.0130 2.00000 220 -1.9650 2.00000 221 -1.9391 2.00000 222 -1.9268 2.00000 223 -1.8635 2.00000 224 -1.7860 2.00000 225 -1.7604 2.00000 226 -1.7531 2.00000 227 -1.7370 2.00000 228 -1.7257 2.00000 229 -1.5503 2.00000 230 -1.5499 2.00000 231 -1.5078 2.00000 232 -1.5057 2.00000 233 -1.4929 2.00000 234 -1.4540 2.00000 235 -1.4037 2.00000 236 -1.3845 2.00000 237 -1.3001 2.00000 238 -1.2929 2.00000 239 -1.2626 2.00000 240 -1.1879 2.00000 241 -1.1692 2.00000 242 -1.1520 2.00000 243 -1.1447 2.00000 244 -1.1373 2.00000 245 -1.1268 2.00000 246 -1.0920 2.00000 247 -1.0634 2.00000 248 -1.0356 2.00000 249 -1.0336 2.00000 250 -1.0269 2.00000 251 -0.9804 2.00000 252 -0.9528 2.00000 253 -0.9435 2.00000 254 -0.9424 2.00000 255 -0.9241 2.00000 256 -0.9021 2.00000 257 -0.8912 2.00000 258 -0.8903 2.00000 259 -0.8768 2.00000 260 -0.8665 2.00000 261 -0.8620 2.00000 262 -0.8400 2.00000 263 -0.8261 2.00000 264 -0.8047 2.00000 265 -0.7926 2.00000 266 -0.7634 2.00000 267 -0.7428 2.00000 268 -0.7426 2.00000 269 -0.7110 2.00000 270 -0.6938 2.00000 271 -0.6886 2.00000 272 -0.6351 2.00000 273 -0.6288 2.00000 274 -0.6138 2.00000 275 -0.5575 2.00000 276 -0.5519 2.00000 277 -0.5339 2.00000 278 -0.5277 2.00000 279 -0.3333 2.00000 280 -0.3084 2.00000 281 5.2731 0.00000 282 5.4575 0.00000 283 6.2399 0.00000 284 6.2627 0.00000 285 6.3587 0.00000 286 6.4539 0.00000 287 6.6639 0.00000 288 6.8099 0.00000 289 6.8236 0.00000 290 6.8874 0.00000 291 7.0333 0.00000 292 7.1038 0.00000 293 7.1294 0.00000 294 7.1616 0.00000 295 7.2951 0.00000 296 7.3160 0.00000 297 7.3275 0.00000 298 7.3578 0.00000 299 7.3870 0.00000 300 7.6268 0.00000 301 7.6282 0.00000 302 7.6477 0.00000 303 7.7466 0.00000 304 7.7758 0.00000 305 7.7911 0.00000 306 7.8570 0.00000 307 7.8848 0.00000 308 7.9682 0.00000 309 7.9773 0.00000 310 8.0463 0.00000 311 8.0813 0.00000 312 8.0824 0.00000 313 8.0931 0.00000 314 8.1140 0.00000 315 8.1323 0.00000 316 8.2174 0.00000 317 8.2565 0.00000 318 8.2594 0.00000 319 8.2869 0.00000 320 8.2966 0.00000 321 8.3667 0.00000 322 8.4243 0.00000 323 8.4453 0.00000 324 8.4628 0.00000 325 8.5004 0.00000 326 8.5057 0.00000 327 8.5508 0.00000 328 8.6084 0.00000 329 8.6093 0.00000 330 8.6209 0.00000 331 8.6358 0.00000 332 8.7932 0.00000 333 8.7957 0.00000 334 8.8105 0.00000 335 8.8137 0.00000 336 8.8290 0.00000 337 8.8715 0.00000 338 8.9028 0.00000 339 8.9118 0.00000 340 8.9266 0.00000 341 8.9373 0.00000 342 8.9862 0.00000 343 8.9950 0.00000 344 9.0068 0.00000 345 9.0906 0.00000 346 9.1276 0.00000 347 9.1316 0.00000 348 9.1450 0.00000 349 9.1463 0.00000 350 9.1487 0.00000 351 9.2588 0.00000 352 9.2852 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9349 2.00000 2 -27.9349 2.00000 3 -27.6465 2.00000 4 -27.6465 2.00000 5 -27.5342 2.00000 6 -27.5342 2.00000 7 -27.5288 2.00000 8 -27.5288 2.00000 9 -23.4441 2.00000 10 -23.4361 2.00000 11 -23.3773 2.00000 12 -23.3723 2.00000 13 -23.1254 2.00000 14 -23.1188 2.00000 15 -23.0639 2.00000 16 -23.0602 2.00000 17 -19.9371 2.00000 18 -19.8998 2.00000 19 -19.8769 2.00000 20 -19.8267 2.00000 21 -19.7751 2.00000 22 -19.7712 2.00000 23 -19.7375 2.00000 24 -19.7374 2.00000 25 -19.6615 2.00000 26 -19.6507 2.00000 27 -19.6480 2.00000 28 -19.6471 2.00000 29 -19.5752 2.00000 30 -19.5745 2.00000 31 -19.5439 2.00000 32 -19.5304 2.00000 33 -19.5260 2.00000 34 -19.5149 2.00000 35 -19.4816 2.00000 36 -19.4798 2.00000 37 -19.2801 2.00000 38 -19.2538 2.00000 39 -19.2086 2.00000 40 -19.2054 2.00000 41 -19.1995 2.00000 42 -19.1842 2.00000 43 -19.1714 2.00000 44 -19.1703 2.00000 45 -19.1470 2.00000 46 -19.1399 2.00000 47 -19.0952 2.00000 48 -19.0878 2.00000 49 -19.0806 2.00000 50 -19.0459 2.00000 51 -18.9678 2.00000 52 -18.9291 2.00000 53 -18.9281 2.00000 54 -18.9176 2.00000 55 -18.8833 2.00000 56 -18.8685 2.00000 57 -18.8656 2.00000 58 -18.8646 2.00000 59 -18.8197 2.00000 60 -18.8005 2.00000 61 -18.7654 2.00000 62 -18.7417 2.00000 63 -13.3926 2.00000 64 -13.3923 2.00000 65 -12.8239 2.00000 66 -12.8238 2.00000 67 -12.7765 2.00000 68 -12.7761 2.00000 69 -12.6753 2.00000 70 -12.6752 2.00000 71 -11.4556 2.00000 72 -11.4552 2.00000 73 -11.4401 2.00000 74 -11.4393 2.00000 75 -11.4126 2.00000 76 -11.4123 2.00000 77 -11.1825 2.00000 78 -11.1824 2.00000 79 -11.1578 2.00000 80 -11.1572 2.00000 81 -11.1432 2.00000 82 -11.1427 2.00000 83 -11.1101 2.00000 84 -11.1100 2.00000 85 -11.0831 2.00000 86 -11.0831 2.00000 87 -11.0508 2.00000 88 -11.0507 2.00000 89 -11.0308 2.00000 90 -11.0306 2.00000 91 -11.0262 2.00000 92 -11.0261 2.00000 93 -11.0136 2.00000 94 -11.0135 2.00000 95 -9.4019 2.00000 96 -9.2092 2.00000 97 -9.1953 2.00000 98 -9.0913 2.00000 99 -9.0125 2.00000 100 -8.9015 2.00000 101 -8.8870 2.00000 102 -8.7202 2.00000 103 -7.9557 2.00000 104 -7.8922 2.00000 105 -7.8891 2.00000 106 -7.7095 2.00000 107 -7.7075 2.00000 108 -7.6508 2.00000 109 -7.6353 2.00000 110 -7.5960 2.00000 111 -7.5730 2.00000 112 -7.5569 2.00000 113 -7.5058 2.00000 114 -7.4354 2.00000 115 -7.4093 2.00000 116 -7.3882 2.00000 117 -7.3788 2.00000 118 -7.3698 2.00000 119 -7.3134 2.00000 120 -7.2880 2.00000 121 -7.2659 2.00000 122 -7.2023 2.00000 123 -7.1741 2.00000 124 -7.0871 2.00000 125 -7.0641 2.00000 126 -6.9342 2.00000 127 -6.8895 2.00000 128 -6.8771 2.00000 129 -6.7526 2.00000 130 -6.7201 2.00000 131 -6.6957 2.00000 132 -6.6652 2.00000 133 -6.5669 2.00000 134 -6.5454 2.00000 135 -6.5208 2.00000 136 -6.5127 2.00000 137 -6.3544 2.00000 138 -6.2946 2.00000 139 -6.2884 2.00000 140 -6.2784 2.00000 141 -6.2629 2.00000 142 -6.1380 2.00000 143 -6.1339 2.00000 144 -6.1288 2.00000 145 -5.9318 2.00000 146 -5.9205 2.00000 147 -5.7177 2.00000 148 -5.7024 2.00000 149 -5.3204 2.00000 150 -5.2661 2.00000 151 -5.1734 2.00000 152 -5.1681 2.00000 153 -4.9179 2.00000 154 -4.9131 2.00000 155 -4.8073 2.00000 156 -4.7676 2.00000 157 -4.7312 2.00000 158 -4.7055 2.00000 159 -4.5625 2.00000 160 -4.5364 2.00000 161 -4.5350 2.00000 162 -4.5098 2.00000 163 -4.4070 2.00000 164 -4.3957 2.00000 165 -4.2859 2.00000 166 -4.2596 2.00000 167 -4.2154 2.00000 168 -4.1860 2.00000 169 -3.8080 2.00000 170 -3.7879 2.00000 171 -3.7435 2.00000 172 -3.6140 2.00000 173 -3.5749 2.00000 174 -3.5744 2.00000 175 -3.4840 2.00000 176 -3.4180 2.00000 177 -3.3773 2.00000 178 -3.3420 2.00000 179 -3.3351 2.00000 180 -3.3314 2.00000 181 -3.3166 2.00000 182 -3.2273 2.00000 183 -3.2143 2.00000 184 -3.2090 2.00000 185 -3.1796 2.00000 186 -3.1659 2.00000 187 -3.1498 2.00000 188 -3.1145 2.00000 189 -3.0994 2.00000 190 -3.0820 2.00000 191 -3.0609 2.00000 192 -3.0291 2.00000 193 -3.0171 2.00000 194 -2.9394 2.00000 195 -2.9226 2.00000 196 -2.9117 2.00000 197 -2.8715 2.00000 198 -2.8397 2.00000 199 -2.7809 2.00000 200 -2.7714 2.00000 201 -2.7219 2.00000 202 -2.7123 2.00000 203 -2.6245 2.00000 204 -2.6201 2.00000 205 -2.5927 2.00000 206 -2.5684 2.00000 207 -2.5353 2.00000 208 -2.5304 2.00000 209 -2.3878 2.00000 210 -2.3575 2.00000 211 -2.2735 2.00000 212 -2.2575 2.00000 213 -2.2186 2.00000 214 -2.2184 2.00000 215 -2.1833 2.00000 216 -2.1625 2.00000 217 -2.1546 2.00000 218 -2.0463 2.00000 219 -2.0174 2.00000 220 -1.9664 2.00000 221 -1.9455 2.00000 222 -1.9071 2.00000 223 -1.8711 2.00000 224 -1.7837 2.00000 225 -1.7641 2.00000 226 -1.7524 2.00000 227 -1.7489 2.00000 228 -1.7374 2.00000 229 -1.5514 2.00000 230 -1.5448 2.00000 231 -1.5159 2.00000 232 -1.4987 2.00000 233 -1.4626 2.00000 234 -1.4559 2.00000 235 -1.4087 2.00000 236 -1.3770 2.00000 237 -1.3077 2.00000 238 -1.2991 2.00000 239 -1.2638 2.00000 240 -1.1895 2.00000 241 -1.1623 2.00000 242 -1.1553 2.00000 243 -1.1447 2.00000 244 -1.1437 2.00000 245 -1.1112 2.00000 246 -1.1015 2.00000 247 -1.0740 2.00000 248 -1.0295 2.00000 249 -1.0196 2.00000 250 -1.0009 2.00000 251 -0.9942 2.00000 252 -0.9745 2.00000 253 -0.9593 2.00000 254 -0.9556 2.00000 255 -0.9408 2.00000 256 -0.9140 2.00000 257 -0.8844 2.00000 258 -0.8708 2.00000 259 -0.8657 2.00000 260 -0.8527 2.00000 261 -0.8501 2.00000 262 -0.8192 2.00000 263 -0.8020 2.00000 264 -0.7955 2.00000 265 -0.7914 2.00000 266 -0.7792 2.00000 267 -0.7608 2.00000 268 -0.7559 2.00000 269 -0.7055 2.00000 270 -0.6921 2.00000 271 -0.6789 2.00000 272 -0.6635 2.00000 273 -0.6225 2.00000 274 -0.6182 2.00000 275 -0.5913 2.00000 276 -0.5529 2.00000 277 -0.5435 2.00000 278 -0.4763 2.00000 279 -0.3338 2.00000 280 -0.3250 2.00000 281 5.4435 0.00000 282 5.6788 0.00000 283 5.8297 0.00000 284 5.9059 0.00000 285 6.4239 0.00000 286 6.5069 0.00000 287 6.6307 0.00000 288 6.7867 0.00000 289 6.8093 0.00000 290 6.9260 0.00000 291 7.1011 0.00000 292 7.1165 0.00000 293 7.2134 0.00000 294 7.2727 0.00000 295 7.3345 0.00000 296 7.3443 0.00000 297 7.3839 0.00000 298 7.4782 0.00000 299 7.5387 0.00000 300 7.5446 0.00000 301 7.6028 0.00000 302 7.6430 0.00000 303 7.6585 0.00000 304 7.7957 0.00000 305 7.8431 0.00000 306 7.8574 0.00000 307 7.9251 0.00000 308 7.9296 0.00000 309 7.9545 0.00000 310 7.9807 0.00000 311 8.0546 0.00000 312 8.0701 0.00000 313 8.0841 0.00000 314 8.1302 0.00000 315 8.1574 0.00000 316 8.2073 0.00000 317 8.2341 0.00000 318 8.2439 0.00000 319 8.2702 0.00000 320 8.2793 0.00000 321 8.3966 0.00000 322 8.4075 0.00000 323 8.4199 0.00000 324 8.4600 0.00000 325 8.5096 0.00000 326 8.5165 0.00000 327 8.5308 0.00000 328 8.5613 0.00000 329 8.5886 0.00000 330 8.6074 0.00000 331 8.6614 0.00000 332 8.6623 0.00000 333 8.6818 0.00000 334 8.7513 0.00000 335 8.8001 0.00000 336 8.8297 0.00000 337 8.8298 0.00000 338 8.8436 0.00000 339 8.8909 0.00000 340 8.9360 0.00000 341 8.9564 0.00000 342 9.0200 0.00000 343 9.0900 0.00000 344 9.0972 0.00000 345 9.1171 0.00000 346 9.1426 0.00000 347 9.1685 0.00000 348 9.1892 0.00000 349 9.1956 0.00000 350 9.2156 0.00000 351 9.2324 0.00000 352 9.3198 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9349 2.00000 2 -27.9349 2.00000 3 -27.6465 2.00000 4 -27.6465 2.00000 5 -27.5342 2.00000 6 -27.5341 2.00000 7 -27.5288 2.00000 8 -27.5287 2.00000 9 -23.4433 2.00000 10 -23.4369 2.00000 11 -23.3782 2.00000 12 -23.3715 2.00000 13 -23.1259 2.00000 14 -23.1183 2.00000 15 -23.0634 2.00000 16 -23.0607 2.00000 17 -19.9375 2.00000 18 -19.8991 2.00000 19 -19.8776 2.00000 20 -19.8247 2.00000 21 -19.7729 2.00000 22 -19.7727 2.00000 23 -19.7427 2.00000 24 -19.7365 2.00000 25 -19.6558 2.00000 26 -19.6510 2.00000 27 -19.6493 2.00000 28 -19.6491 2.00000 29 -19.5765 2.00000 30 -19.5739 2.00000 31 -19.5451 2.00000 32 -19.5268 2.00000 33 -19.5251 2.00000 34 -19.5194 2.00000 35 -19.4821 2.00000 36 -19.4780 2.00000 37 -19.2771 2.00000 38 -19.2551 2.00000 39 -19.2132 2.00000 40 -19.2087 2.00000 41 -19.1966 2.00000 42 -19.1839 2.00000 43 -19.1718 2.00000 44 -19.1703 2.00000 45 -19.1477 2.00000 46 -19.1396 2.00000 47 -19.0909 2.00000 48 -19.0853 2.00000 49 -19.0784 2.00000 50 -19.0508 2.00000 51 -18.9675 2.00000 52 -18.9298 2.00000 53 -18.9286 2.00000 54 -18.9180 2.00000 55 -18.8841 2.00000 56 -18.8675 2.00000 57 -18.8663 2.00000 58 -18.8634 2.00000 59 -18.8198 2.00000 60 -18.8005 2.00000 61 -18.7655 2.00000 62 -18.7417 2.00000 63 -13.3930 2.00000 64 -13.3918 2.00000 65 -12.8262 2.00000 66 -12.8213 2.00000 67 -12.7778 2.00000 68 -12.7747 2.00000 69 -12.6776 2.00000 70 -12.6730 2.00000 71 -11.4555 2.00000 72 -11.4553 2.00000 73 -11.4416 2.00000 74 -11.4378 2.00000 75 -11.4126 2.00000 76 -11.4123 2.00000 77 -11.1837 2.00000 78 -11.1810 2.00000 79 -11.1586 2.00000 80 -11.1543 2.00000 81 -11.1452 2.00000 82 -11.1434 2.00000 83 -11.1151 2.00000 84 -11.1035 2.00000 85 -11.0865 2.00000 86 -11.0813 2.00000 87 -11.0531 2.00000 88 -11.0484 2.00000 89 -11.0332 2.00000 90 -11.0271 2.00000 91 -11.0270 2.00000 92 -11.0260 2.00000 93 -11.0155 2.00000 94 -11.0118 2.00000 95 -9.4016 2.00000 96 -9.2079 2.00000 97 -9.1932 2.00000 98 -9.0835 2.00000 99 -9.0203 2.00000 100 -8.9015 2.00000 101 -8.8941 2.00000 102 -8.7160 2.00000 103 -7.9570 2.00000 104 -7.8908 2.00000 105 -7.8891 2.00000 106 -7.7200 2.00000 107 -7.6950 2.00000 108 -7.6555 2.00000 109 -7.6369 2.00000 110 -7.6102 2.00000 111 -7.5898 2.00000 112 -7.5066 2.00000 113 -7.5012 2.00000 114 -7.4506 2.00000 115 -7.4289 2.00000 116 -7.3920 2.00000 117 -7.3762 2.00000 118 -7.3211 2.00000 119 -7.3210 2.00000 120 -7.2829 2.00000 121 -7.2765 2.00000 122 -7.2266 2.00000 123 -7.1712 2.00000 124 -7.1003 2.00000 125 -7.0530 2.00000 126 -6.9262 2.00000 127 -6.8810 2.00000 128 -6.8643 2.00000 129 -6.7604 2.00000 130 -6.7538 2.00000 131 -6.6854 2.00000 132 -6.6224 2.00000 133 -6.6028 2.00000 134 -6.6008 2.00000 135 -6.5121 2.00000 136 -6.4820 2.00000 137 -6.3293 2.00000 138 -6.2925 2.00000 139 -6.2894 2.00000 140 -6.2821 2.00000 141 -6.2631 2.00000 142 -6.1608 2.00000 143 -6.1326 2.00000 144 -6.1139 2.00000 145 -5.9458 2.00000 146 -5.9036 2.00000 147 -5.7151 2.00000 148 -5.7107 2.00000 149 -5.3179 2.00000 150 -5.2213 2.00000 151 -5.2097 2.00000 152 -5.1703 2.00000 153 -4.9343 2.00000 154 -4.9073 2.00000 155 -4.8093 2.00000 156 -4.7820 2.00000 157 -4.7534 2.00000 158 -4.6404 2.00000 159 -4.5820 2.00000 160 -4.5292 2.00000 161 -4.5205 2.00000 162 -4.5179 2.00000 163 -4.4451 2.00000 164 -4.3865 2.00000 165 -4.2800 2.00000 166 -4.2669 2.00000 167 -4.2140 2.00000 168 -4.1918 2.00000 169 -3.8006 2.00000 170 -3.7877 2.00000 171 -3.7576 2.00000 172 -3.6077 2.00000 173 -3.6003 2.00000 174 -3.5436 2.00000 175 -3.4621 2.00000 176 -3.4032 2.00000 177 -3.3727 2.00000 178 -3.3698 2.00000 179 -3.3276 2.00000 180 -3.3256 2.00000 181 -3.3101 2.00000 182 -3.2558 2.00000 183 -3.2220 2.00000 184 -3.2049 2.00000 185 -3.1637 2.00000 186 -3.1548 2.00000 187 -3.1477 2.00000 188 -3.1148 2.00000 189 -3.0894 2.00000 190 -3.0772 2.00000 191 -3.0699 2.00000 192 -3.0276 2.00000 193 -3.0123 2.00000 194 -2.9525 2.00000 195 -2.9393 2.00000 196 -2.9374 2.00000 197 -2.8702 2.00000 198 -2.8148 2.00000 199 -2.7952 2.00000 200 -2.7609 2.00000 201 -2.7130 2.00000 202 -2.6969 2.00000 203 -2.6232 2.00000 204 -2.6179 2.00000 205 -2.6044 2.00000 206 -2.5564 2.00000 207 -2.5313 2.00000 208 -2.5246 2.00000 209 -2.4252 2.00000 210 -2.3420 2.00000 211 -2.2722 2.00000 212 -2.2450 2.00000 213 -2.2345 2.00000 214 -2.2096 2.00000 215 -2.1825 2.00000 216 -2.1598 2.00000 217 -2.1572 2.00000 218 -2.0561 2.00000 219 -2.0104 2.00000 220 -1.9735 2.00000 221 -1.9445 2.00000 222 -1.9166 2.00000 223 -1.8733 2.00000 224 -1.7785 2.00000 225 -1.7743 2.00000 226 -1.7608 2.00000 227 -1.7554 2.00000 228 -1.7379 2.00000 229 -1.5438 2.00000 230 -1.5423 2.00000 231 -1.5200 2.00000 232 -1.4966 2.00000 233 -1.4530 2.00000 234 -1.4473 2.00000 235 -1.3976 2.00000 236 -1.3784 2.00000 237 -1.3029 2.00000 238 -1.2936 2.00000 239 -1.2570 2.00000 240 -1.2210 2.00000 241 -1.1862 2.00000 242 -1.1805 2.00000 243 -1.1516 2.00000 244 -1.1343 2.00000 245 -1.1184 2.00000 246 -1.1139 2.00000 247 -1.0468 2.00000 248 -1.0464 2.00000 249 -1.0186 2.00000 250 -0.9936 2.00000 251 -0.9897 2.00000 252 -0.9583 2.00000 253 -0.9405 2.00000 254 -0.9222 2.00000 255 -0.9180 2.00000 256 -0.9012 2.00000 257 -0.8939 2.00000 258 -0.8923 2.00000 259 -0.8746 2.00000 260 -0.8536 2.00000 261 -0.8519 2.00000 262 -0.8319 2.00000 263 -0.8271 2.00000 264 -0.8014 2.00000 265 -0.7902 2.00000 266 -0.7741 2.00000 267 -0.7509 2.00000 268 -0.7255 2.00000 269 -0.7087 2.00000 270 -0.7000 2.00000 271 -0.6813 2.00000 272 -0.6429 2.00000 273 -0.6263 2.00000 274 -0.6215 2.00000 275 -0.6135 2.00000 276 -0.5778 2.00000 277 -0.5333 2.00000 278 -0.4753 2.00000 279 -0.3260 2.00000 280 -0.3228 2.00000 281 5.5362 0.00000 282 5.7034 0.00000 283 5.9618 0.00000 284 6.0226 0.00000 285 6.0861 0.00000 286 6.2275 0.00000 287 6.4300 0.00000 288 6.7248 0.00000 289 7.0012 0.00000 290 7.0318 0.00000 291 7.2075 0.00000 292 7.2235 0.00000 293 7.2447 0.00000 294 7.3319 0.00000 295 7.3526 0.00000 296 7.3834 0.00000 297 7.4106 0.00000 298 7.4191 0.00000 299 7.4726 0.00000 300 7.6020 0.00000 301 7.6112 0.00000 302 7.6825 0.00000 303 7.7850 0.00000 304 7.7991 0.00000 305 7.8094 0.00000 306 7.8591 0.00000 307 7.8868 0.00000 308 7.9063 0.00000 309 7.9497 0.00000 310 8.0092 0.00000 311 8.0231 0.00000 312 8.1069 0.00000 313 8.1117 0.00000 314 8.1479 0.00000 315 8.1691 0.00000 316 8.1736 0.00000 317 8.1872 0.00000 318 8.2619 0.00000 319 8.2814 0.00000 320 8.2855 0.00000 321 8.3368 0.00000 322 8.3689 0.00000 323 8.4077 0.00000 324 8.4232 0.00000 325 8.4463 0.00000 326 8.4721 0.00000 327 8.4943 0.00000 328 8.5740 0.00000 329 8.5818 0.00000 330 8.5976 0.00000 331 8.6509 0.00000 332 8.6579 0.00000 333 8.7259 0.00000 334 8.7606 0.00000 335 8.8029 0.00000 336 8.8224 0.00000 337 8.8349 0.00000 338 8.8887 0.00000 339 8.8945 0.00000 340 8.9184 0.00000 341 8.9375 0.00000 342 8.9483 0.00000 343 8.9684 0.00000 344 9.0980 0.00000 345 9.1003 0.00000 346 9.1583 0.00000 347 9.2037 0.00000 348 9.2763 0.00000 349 9.2795 0.00000 350 9.2982 0.00000 351 9.3004 0.00000 352 9.3204 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.727 0.164 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.164 -2.169 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.711 0.000 -0.000 -16.466 0.000 -0.000 -0.001 -0.001 0.000 -16.715 0.001 0.000 -16.469 0.001 -0.001 -0.002 -0.000 0.001 -16.714 -0.000 0.001 -16.469 0.000 0.000 -16.466 0.000 -0.000 -16.217 0.000 -0.000 -0.001 -0.001 0.000 -16.469 0.001 0.000 -16.220 0.001 -0.001 -0.002 -0.000 0.001 -16.469 -0.000 0.001 -16.220 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.019 -0.028 0.000 0.020 0.029 0.000 0.000 0.001 -0.001 0.001 -0.006 0.228 0.000 0.097 0.026 0.000 -0.084 -0.010 0.000 0.000 0.001 -0.001 -0.001 0.000 0.000 3.467 0.000 0.000 -1.434 0.000 0.000 0.037 0.011 0.000 0.000 0.000 -0.019 0.097 0.000 3.270 0.007 0.000 -1.277 0.005 0.000 0.000 0.036 -0.013 -0.006 -0.028 0.026 0.000 0.007 3.310 0.000 0.005 -1.306 0.000 0.000 -0.020 -0.009 -0.009 0.000 0.000 -1.434 0.000 0.000 1.413 0.000 0.000 -0.030 -0.009 0.000 0.000 0.000 0.020 -0.084 0.000 -1.277 0.005 0.000 1.294 -0.016 0.000 0.000 -0.029 0.013 0.006 0.029 -0.010 0.000 0.005 -1.306 0.000 -0.016 1.313 0.000 0.000 0.015 0.009 0.010 0.000 0.000 0.037 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.011 0.000 0.000 -0.009 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.001 0.000 0.036 -0.020 0.000 -0.029 0.015 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.006 -0.009 0.000 0.006 0.010 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3004798 Edisp (eV): -12.77710 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.97926 1163.97926 1163.97926 Ewald -5498.44411 -8336.69265 -7277.96968 0.00000 -0.00000 367.49547 Hartree 5774.58440 3868.73593 4339.94627 0.00003 0.00006 245.16033 E(xc) -2510.08219 -2514.42890 -2511.05286 0.00014 0.00003 1.21424 Local -8574.74897 -4032.92833 -5354.54314 0.00168 -0.00008 -591.69428 n-local -688.47729 -697.35274 -688.72748 -0.01467 -0.00062 -1.97313 augment 157.64735 170.40988 155.91048 -0.00037 -0.00011 -0.43065 Kinetic 10190.54685 10394.29720 10187.27260 0.06432 0.00147 -20.39168 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.92643 -14.98025 -13.71181 -0.00000 0.00000 0.36568 ------------------------------------------------------------------------------------- Total 1.07886 1.03940 1.10363 0.00000 0.00000 -0.25403 in kB 1.16519 1.12257 1.19194 0.00000 0.00000 -0.27435 external pressure = 1.16 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1483.47 direct lattice vectors reciprocal lattice vectors 19.753679843 0.000000000 -0.065173953 0.050638465 -0.062661968 0.004541945 9.876839922 7.979321698 -0.032586977 0.000000000 0.125323936 0.000000000 -0.844414659 0.000000000 9.414439325 0.000350558 0.000000000 0.106251257 length of vectors 19.753787358 12.697346318 9.452232748 0.080693281 0.125323936 0.106251836 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.153E-04 0.466E+02 0.129E+03 0.584E-11 -.471E+02 0.665E+00 0.000E+00 0.547E+00 0.185E-02 0.259E-06 -.857E-04 0.130E+03 -.153E-04 -.466E+02 -.129E+03 -.518E-11 0.471E+02 -.665E+00 0.000E+00 -.547E+00 -.185E-02 -.259E-06 0.857E-04 -.133E+03 -.649E-05 0.588E+02 0.133E+03 0.111E-10 -.588E+02 0.496E+00 0.000E+00 0.422E-03 -.419E-02 -.317E-07 -.575E-03 0.133E+03 0.649E-05 -.588E+02 -.133E+03 -.920E-11 0.588E+02 -.496E+00 0.000E+00 -.422E-03 0.419E-02 0.317E-07 0.575E-03 -.388E+02 -.773E+02 -.652E+02 0.383E+02 0.767E+02 0.658E+02 0.440E+00 0.589E+00 -.471E+00 -.759E-03 -.379E-03 -.474E-03 0.388E+02 -.773E+02 0.652E+02 -.383E+02 0.767E+02 -.658E+02 -.440E+00 0.589E+00 0.471E+00 0.759E-03 -.379E-03 0.475E-03 0.388E+02 0.773E+02 0.652E+02 -.383E+02 -.767E+02 -.658E+02 -.440E+00 -.589E+00 0.471E+00 0.759E-03 0.379E-03 0.474E-03 -.388E+02 0.773E+02 -.652E+02 0.383E+02 -.767E+02 0.658E+02 0.440E+00 -.589E+00 -.471E+00 -.759E-03 0.379E-03 -.475E-03 -.701E-12 -.146E-13 -.221E-11 -.113E-12 -.110E-12 -.290E-12 0.000E+00 0.000E+00 0.101E-27 -.305E-13 -.105E-11 0.154E-11 0.202E-13 0.111E-12 0.212E-13 0.347E-12 0.122E-12 -.375E-14 0.000E+00 0.000E+00 0.000E+00 0.618E-12 -.504E-12 -.509E-12 -.644E-13 -.115E-13 -.255E-13 -.419E-12 -.195E-12 -.215E-12 0.110E-28 0.000E+00 -.126E-28 0.940E-13 0.249E-12 0.987E-12 -.563E-12 -.381E-12 0.190E-11 -.780E-13 0.407E-12 0.587E-12 -.631E-29 0.000E+00 0.505E-28 0.478E-13 0.186E-12 0.100E-11 -.123E+01 0.151E+01 0.196E+01 0.117E+01 -.145E+01 -.226E+01 0.627E-01 -.505E-01 0.276E+00 0.138E-03 -.103E-02 0.184E-03 0.123E+01 0.151E+01 -.196E+01 -.117E+01 -.145E+01 0.226E+01 -.627E-01 -.505E-01 -.276E+00 -.138E-03 -.103E-02 -.184E-03 0.123E+01 -.151E+01 -.196E+01 -.117E+01 0.145E+01 0.226E+01 -.627E-01 0.505E-01 -.276E+00 -.138E-03 0.103E-02 -.184E-03 -.123E+01 -.151E+01 0.196E+01 0.117E+01 0.145E+01 -.226E+01 0.627E-01 0.505E-01 0.276E+00 0.138E-03 0.103E-02 0.184E-03 -.548E+02 0.139E+01 -.310E+01 0.538E+02 -.305E+01 0.370E+01 0.101E+01 0.167E+01 -.616E+00 -.240E-02 -.284E-02 0.531E-03 0.548E+02 0.139E+01 0.310E+01 -.538E+02 -.305E+01 -.370E+01 -.101E+01 0.167E+01 0.616E+00 0.240E-02 -.284E-02 -.531E-03 0.548E+02 -.139E+01 0.310E+01 -.538E+02 0.305E+01 -.370E+01 -.101E+01 -.167E+01 0.616E+00 0.240E-02 0.284E-02 -.531E-03 -.548E+02 -.139E+01 -.310E+01 0.538E+02 0.305E+01 0.370E+01 0.101E+01 -.167E+01 -.616E+00 -.240E-02 0.284E-02 0.531E-03 0.499E+02 0.467E+01 0.107E+02 -.525E+02 -.324E+01 -.108E+02 0.260E+01 -.143E+01 0.453E-01 0.472E-02 -.319E-02 -.143E-02 -.499E+02 0.467E+01 -.107E+02 0.525E+02 -.324E+01 0.108E+02 -.260E+01 -.143E+01 -.453E-01 -.472E-02 -.319E-02 0.143E-02 -.499E+02 -.467E+01 -.107E+02 0.525E+02 0.324E+01 0.108E+02 -.260E+01 0.143E+01 -.453E-01 -.472E-02 0.319E-02 0.143E-02 0.499E+02 -.467E+01 0.107E+02 -.525E+02 0.324E+01 -.108E+02 0.260E+01 0.143E+01 0.453E-01 0.472E-02 0.319E-02 -.143E-02 0.122E+02 -.637E-05 -.514E+02 -.126E+02 0.237E-11 0.517E+02 0.367E+00 0.000E+00 -.255E+00 -.305E-02 0.114E-06 0.109E-03 -.122E+02 0.637E-05 0.514E+02 0.126E+02 -.159E-11 -.517E+02 -.367E+00 0.000E+00 0.255E+00 0.305E-02 -.114E-06 -.109E-03 0.336E+02 -.672E-05 0.705E+02 -.342E+02 -.854E-11 -.709E+02 0.607E+00 0.000E+00 0.544E+00 -.292E-02 -.261E-06 0.603E-04 -.336E+02 0.672E-05 -.705E+02 0.342E+02 0.882E-11 0.709E+02 -.607E+00 0.000E+00 -.544E+00 0.292E-02 0.261E-06 -.603E-04 0.160E+02 -.770E+02 0.297E+02 -.163E+02 0.772E+02 -.301E+02 0.316E+00 -.700E-01 0.293E+00 0.286E-03 -.485E-03 0.283E-03 -.160E+02 -.770E+02 -.297E+02 0.163E+02 0.772E+02 0.301E+02 -.316E+00 -.700E-01 -.293E+00 -.286E-03 -.486E-03 -.283E-03 -.160E+02 0.770E+02 -.297E+02 0.163E+02 -.772E+02 0.301E+02 -.316E+00 0.700E-01 -.293E+00 -.286E-03 0.485E-03 -.283E-03 0.160E+02 0.770E+02 0.297E+02 -.163E+02 -.772E+02 -.301E+02 0.316E+00 0.700E-01 0.293E+00 0.286E-03 0.486E-03 0.283E-03 0.238E+02 -.216E+03 0.976E+02 -.343E+02 0.251E+03 -.117E+03 0.106E+02 -.356E+02 0.195E+02 -.176E-02 -.308E-02 0.364E-03 -.238E+02 -.216E+03 -.976E+02 0.343E+02 0.251E+03 0.117E+03 -.106E+02 -.356E+02 -.195E+02 0.176E-02 -.308E-02 -.364E-03 -.238E+02 0.216E+03 -.976E+02 0.343E+02 -.251E+03 0.117E+03 -.106E+02 0.356E+02 -.195E+02 0.176E-02 0.308E-02 -.364E-03 0.238E+02 0.216E+03 0.976E+02 -.343E+02 -.251E+03 -.117E+03 0.106E+02 0.356E+02 0.195E+02 -.176E-02 0.308E-02 0.364E-03 0.917E+01 0.229E+03 0.110E+03 -.178E+02 -.265E+03 -.131E+03 0.868E+01 0.367E+02 0.214E+02 -.131E-02 -.382E-02 -.190E-04 -.917E+01 0.229E+03 -.110E+03 0.178E+02 -.265E+03 0.131E+03 -.868E+01 0.367E+02 -.214E+02 0.131E-02 -.382E-02 0.190E-04 -.917E+01 -.229E+03 -.110E+03 0.178E+02 0.265E+03 0.131E+03 -.868E+01 -.367E+02 -.214E+02 0.131E-02 0.382E-02 0.190E-04 0.917E+01 -.229E+03 0.110E+03 -.178E+02 0.265E+03 -.131E+03 0.868E+01 -.367E+02 0.214E+02 -.131E-02 0.382E-02 -.190E-04 0.352E+02 0.434E+01 -.233E+03 -.496E+02 -.476E+01 0.274E+03 0.145E+02 0.401E+00 -.413E+02 -.270E-02 -.269E-02 -.876E-04 -.352E+02 0.434E+01 0.233E+03 0.496E+02 -.476E+01 -.274E+03 -.145E+02 0.401E+00 0.413E+02 0.270E-02 -.269E-02 0.876E-04 -.352E+02 -.434E+01 0.233E+03 0.496E+02 0.476E+01 -.274E+03 -.145E+02 -.401E+00 0.413E+02 0.270E-02 0.269E-02 0.876E-04 0.352E+02 -.434E+01 -.233E+03 -.496E+02 0.476E+01 0.274E+03 0.145E+02 -.401E+00 -.413E+02 -.270E-02 0.269E-02 -.876E-04 -.116E+02 -.199E+03 0.108E+03 0.304E+01 0.233E+03 -.126E+03 0.862E+01 -.340E+02 0.180E+02 -.211E-03 -.161E-02 0.558E-04 0.116E+02 -.199E+03 -.108E+03 -.304E+01 0.233E+03 0.126E+03 -.862E+01 -.340E+02 -.180E+02 0.210E-03 -.161E-02 -.559E-04 0.116E+02 0.199E+03 -.108E+03 -.304E+01 -.233E+03 0.126E+03 -.862E+01 0.340E+02 -.180E+02 0.211E-03 0.161E-02 -.558E-04 -.116E+02 0.199E+03 0.108E+03 0.304E+01 -.233E+03 -.126E+03 0.862E+01 0.340E+02 0.180E+02 -.210E-03 0.161E-02 0.559E-04 0.139E+02 0.196E+03 0.106E+03 -.245E+02 -.229E+03 -.123E+03 0.107E+02 0.321E+02 0.172E+02 -.225E-02 -.133E-02 -.813E-03 -.139E+02 0.196E+03 -.106E+03 0.245E+02 -.229E+03 0.123E+03 -.107E+02 0.321E+02 -.172E+02 0.225E-02 -.133E-02 0.813E-03 -.139E+02 -.196E+03 -.106E+03 0.245E+02 0.229E+03 0.123E+03 -.107E+02 -.321E+02 -.172E+02 0.225E-02 0.133E-02 0.813E-03 0.139E+02 -.196E+03 0.106E+03 -.245E+02 0.229E+03 -.123E+03 0.107E+02 -.321E+02 0.172E+02 -.225E-02 0.133E-02 -.813E-03 0.263E+02 0.125E+01 -.222E+03 -.386E+02 -.462E+00 0.261E+03 0.123E+02 -.786E+00 -.394E+02 -.151E-02 -.250E-02 0.134E-02 -.263E+02 0.125E+01 0.222E+03 0.386E+02 -.462E+00 -.261E+03 -.123E+02 -.786E+00 0.394E+02 0.151E-02 -.250E-02 -.134E-02 -.263E+02 -.125E+01 0.222E+03 0.386E+02 0.462E+00 -.261E+03 -.123E+02 0.786E+00 0.394E+02 0.151E-02 0.250E-02 -.134E-02 0.263E+02 -.125E+01 -.222E+03 -.386E+02 0.462E+00 0.261E+03 0.123E+02 0.786E+00 -.394E+02 -.151E-02 0.250E-02 0.134E-02 -.248E+03 -.480E+02 -.113E+02 0.288E+03 0.545E+02 0.150E+02 -.405E+02 -.647E+01 -.359E+01 -.234E-02 -.100E-02 -.111E-02 0.248E+03 -.480E+02 0.113E+02 -.288E+03 0.545E+02 -.150E+02 0.405E+02 -.647E+01 0.359E+01 0.234E-02 -.100E-02 0.111E-02 0.248E+03 0.480E+02 0.113E+02 -.288E+03 -.545E+02 -.150E+02 0.405E+02 0.647E+01 0.359E+01 0.234E-02 0.100E-02 0.111E-02 -.248E+03 0.480E+02 -.113E+02 0.288E+03 -.545E+02 0.150E+02 -.405E+02 0.647E+01 -.359E+01 -.234E-02 0.100E-02 -.111E-02 -.276E+03 0.188E+02 -.512E+00 0.323E+03 -.203E+02 0.111E+01 -.474E+02 0.147E+01 -.643E+00 -.476E-02 -.144E-02 0.483E-04 0.276E+03 0.188E+02 0.512E+00 -.323E+03 -.203E+02 -.111E+01 0.474E+02 0.147E+01 0.643E+00 0.476E-02 -.144E-02 -.482E-04 0.276E+03 -.188E+02 0.512E+00 -.323E+03 0.203E+02 -.111E+01 0.474E+02 -.147E+01 0.643E+00 0.476E-02 0.144E-02 -.483E-04 -.276E+03 -.188E+02 -.512E+00 0.323E+03 0.203E+02 0.111E+01 -.474E+02 -.147E+01 -.643E+00 -.476E-02 0.144E-02 0.482E-04 -.622E+01 -.606E-06 -.117E+03 -.956E+01 0.171E-12 0.849E+02 0.157E+02 0.000E+00 0.319E+02 0.394E-03 -.475E-06 0.792E-03 0.622E+01 0.606E-06 0.117E+03 0.956E+01 0.620E-12 -.849E+02 -.157E+02 0.000E+00 -.319E+02 -.394E-03 0.475E-06 -.792E-03 -.366E+00 0.582E-05 -.102E+03 -.368E+01 0.557E-11 0.694E+02 0.402E+01 0.000E+00 0.331E+02 0.115E-03 0.907E-07 -.535E-03 0.366E+00 -.582E-05 0.102E+03 0.368E+01 -.620E-11 -.694E+02 -.402E+01 0.000E+00 -.331E+02 -.115E-03 -.907E-07 0.535E-03 0.218E+02 0.516E+02 -.617E+00 -.275E+02 -.189E+02 -.833E+01 0.585E+01 -.326E+02 0.900E+01 -.217E-02 -.184E-02 -.686E-03 -.218E+02 0.516E+02 0.617E+00 0.275E+02 -.189E+02 0.833E+01 -.585E+01 -.326E+02 -.900E+01 0.217E-02 -.185E-02 0.686E-03 -.218E+02 -.516E+02 0.617E+00 0.275E+02 0.189E+02 0.833E+01 -.585E+01 0.326E+02 -.900E+01 0.217E-02 0.184E-02 0.686E-03 0.218E+02 -.516E+02 -.617E+00 -.275E+02 0.189E+02 -.833E+01 0.585E+01 0.326E+02 0.900E+01 -.217E-02 0.185E-02 -.686E-03 0.194E+02 -.110E+03 0.136E+03 -.564E+02 0.104E+03 -.152E+03 0.369E+02 0.604E+01 0.159E+02 0.989E-03 -.183E-02 -.295E-03 -.194E+02 -.110E+03 -.136E+03 0.564E+02 0.104E+03 0.152E+03 -.369E+02 0.604E+01 -.159E+02 -.990E-03 -.183E-02 0.295E-03 -.194E+02 0.110E+03 -.136E+03 0.564E+02 -.104E+03 0.152E+03 -.369E+02 -.604E+01 -.159E+02 -.989E-03 0.183E-02 0.295E-03 0.194E+02 0.110E+03 0.136E+03 -.564E+02 -.104E+03 -.152E+03 0.369E+02 -.604E+01 0.159E+02 0.990E-03 0.183E-02 -.295E-03 0.244E+02 0.108E+03 0.966E+02 -.610E+02 -.956E+02 -.975E+02 0.365E+02 -.126E+02 0.885E+00 -.822E-03 -.116E-02 0.580E-03 -.244E+02 0.108E+03 -.966E+02 0.610E+02 -.956E+02 0.975E+02 -.365E+02 -.126E+02 -.885E+00 0.822E-03 -.116E-02 -.579E-03 -.244E+02 -.108E+03 -.966E+02 0.610E+02 0.956E+02 0.975E+02 -.365E+02 0.126E+02 -.885E+00 0.822E-03 0.116E-02 -.580E-03 0.244E+02 -.108E+03 0.966E+02 -.610E+02 0.956E+02 -.975E+02 0.365E+02 0.126E+02 0.885E+00 -.822E-03 0.116E-02 0.579E-03 -.210E+02 0.338E+02 -.266E+02 0.432E+02 -.122E+02 0.389E+02 -.222E+02 -.216E+02 -.123E+02 -.270E-02 -.113E-02 -.137E-02 0.210E+02 0.338E+02 0.266E+02 -.432E+02 -.122E+02 -.389E+02 0.222E+02 -.216E+02 0.123E+02 0.270E-02 -.113E-02 0.137E-02 0.210E+02 -.338E+02 0.266E+02 -.432E+02 0.122E+02 -.389E+02 0.222E+02 0.216E+02 0.123E+02 0.270E-02 0.113E-02 0.137E-02 -.210E+02 -.338E+02 -.266E+02 0.432E+02 0.122E+02 0.389E+02 -.222E+02 0.216E+02 -.123E+02 -.270E-02 0.113E-02 -.137E-02 0.304E+02 0.151E-04 -.516E+02 -.582E+02 -.311E-11 0.286E+02 0.278E+02 0.000E+00 0.229E+02 0.339E-03 0.163E-06 0.148E-03 -.304E+02 -.151E-04 0.516E+02 0.582E+02 0.351E-11 -.286E+02 -.278E+02 0.000E+00 -.229E+02 -.339E-03 -.163E-06 -.148E-03 -.738E+02 0.311E-05 -.327E+02 0.819E+02 -.123E-12 0.339E+02 -.799E+01 0.000E+00 -.110E+01 -.102E-02 -.733E-07 -.374E-04 0.738E+02 -.311E-05 0.327E+02 -.819E+02 0.275E-12 -.339E+02 0.799E+01 0.000E+00 0.110E+01 0.102E-02 0.733E-07 0.374E-04 0.290E+02 -.348E-06 -.931E+02 -.327E+02 0.161E-12 0.101E+03 0.371E+01 0.000E+00 -.762E+01 0.359E-03 0.279E-08 -.529E-03 -.290E+02 0.348E-06 0.931E+02 0.327E+02 -.530E-13 -.101E+03 -.371E+01 0.000E+00 0.762E+01 -.359E-03 -.279E-08 0.529E-03 -.532E+02 -.870E-06 -.374E+02 0.599E+02 0.587E-13 0.403E+02 -.672E+01 0.000E+00 -.288E+01 0.469E-03 0.443E-07 0.150E-03 0.532E+02 0.870E-06 0.374E+02 -.599E+02 -.145E-12 -.403E+02 0.672E+01 0.000E+00 0.288E+01 -.469E-03 -.443E-07 -.150E-03 0.482E+02 0.193E-05 -.879E+02 -.534E+02 0.621E-12 0.946E+02 0.517E+01 0.000E+00 -.664E+01 -.204E-03 -.305E-07 0.300E-03 -.482E+02 -.193E-05 0.879E+02 0.534E+02 -.752E-12 -.946E+02 -.517E+01 0.000E+00 0.664E+01 0.204E-03 0.305E-07 -.300E-03 -.356E+02 0.283E+02 -.484E+02 0.399E+02 -.303E+02 0.536E+02 -.437E+01 0.202E+01 -.516E+01 -.266E-03 -.122E-03 -.474E-04 0.356E+02 0.283E+02 0.484E+02 -.399E+02 -.303E+02 -.536E+02 0.437E+01 0.202E+01 0.516E+01 0.266E-03 -.122E-03 0.474E-04 0.356E+02 -.283E+02 0.484E+02 -.399E+02 0.303E+02 -.536E+02 0.437E+01 -.202E+01 0.516E+01 0.266E-03 0.122E-03 0.474E-04 -.356E+02 -.283E+02 -.484E+02 0.399E+02 0.303E+02 0.536E+02 -.437E+01 -.202E+01 -.516E+01 -.266E-03 0.122E-03 -.474E-04 0.387E+02 0.653E+02 0.221E+02 -.427E+02 -.715E+02 -.242E+02 0.402E+01 0.611E+01 0.214E+01 -.435E-03 -.134E-03 -.130E-03 -.387E+02 0.653E+02 -.221E+02 0.427E+02 -.715E+02 0.242E+02 -.402E+01 0.611E+01 -.214E+01 0.434E-03 -.133E-03 0.130E-03 -.387E+02 -.653E+02 -.221E+02 0.427E+02 0.715E+02 0.242E+02 -.402E+01 -.611E+01 -.214E+01 0.435E-03 0.134E-03 0.130E-03 0.387E+02 -.653E+02 0.221E+02 -.427E+02 0.715E+02 -.242E+02 0.402E+01 -.611E+01 0.214E+01 -.434E-03 0.133E-03 -.130E-03 -.620E+02 -.169E+02 0.480E+02 0.689E+02 0.163E+02 -.521E+02 -.687E+01 0.690E+00 0.407E+01 -.143E-03 -.367E-03 -.453E-04 0.620E+02 -.169E+02 -.480E+02 -.689E+02 0.163E+02 0.521E+02 0.687E+01 0.690E+00 -.407E+01 0.143E-03 -.367E-03 0.453E-04 0.620E+02 0.169E+02 -.480E+02 -.689E+02 -.163E+02 0.521E+02 0.687E+01 -.690E+00 -.407E+01 0.143E-03 0.367E-03 0.453E-04 -.620E+02 0.169E+02 0.480E+02 0.689E+02 -.163E+02 -.521E+02 -.687E+01 -.690E+00 0.407E+01 -.143E-03 0.367E-03 -.453E-04 -.242E+02 -.469E+02 -.248E+02 0.261E+02 0.506E+02 0.316E+02 -.181E+01 -.368E+01 -.678E+01 0.197E-04 -.309E-03 -.729E-04 0.242E+02 -.469E+02 0.248E+02 -.261E+02 0.506E+02 -.316E+02 0.181E+01 -.368E+01 0.678E+01 -.198E-04 -.309E-03 0.729E-04 0.242E+02 0.469E+02 0.248E+02 -.261E+02 -.506E+02 -.316E+02 0.181E+01 0.368E+01 0.678E+01 -.197E-04 0.309E-03 0.729E-04 -.242E+02 0.469E+02 -.248E+02 0.261E+02 -.506E+02 0.316E+02 -.181E+01 0.368E+01 -.678E+01 0.198E-04 0.309E-03 -.729E-04 -.493E+02 0.253E+02 0.650E+02 0.546E+02 -.253E+02 -.716E+02 -.527E+01 -.149E-01 0.655E+01 -.367E-03 -.185E-03 -.230E-04 0.493E+02 0.253E+02 -.650E+02 -.546E+02 -.253E+02 0.716E+02 0.527E+01 -.149E-01 -.655E+01 0.367E-03 -.185E-03 0.230E-04 0.493E+02 -.253E+02 -.650E+02 -.546E+02 0.253E+02 0.716E+02 0.527E+01 0.149E-01 -.655E+01 0.367E-03 0.185E-03 0.230E-04 -.493E+02 -.253E+02 0.650E+02 0.546E+02 0.253E+02 -.716E+02 -.527E+01 0.149E-01 0.655E+01 -.367E-03 0.185E-03 -.230E-04 -.328E+02 0.546E+02 -.239E+02 0.359E+02 -.591E+02 0.299E+02 -.303E+01 0.447E+01 -.604E+01 -.415E-03 -.146E-03 0.178E-03 0.328E+02 0.546E+02 0.239E+02 -.359E+02 -.591E+02 -.299E+02 0.303E+01 0.447E+01 0.604E+01 0.415E-03 -.146E-03 -.178E-03 0.328E+02 -.546E+02 0.239E+02 -.359E+02 0.591E+02 -.299E+02 0.303E+01 -.447E+01 0.604E+01 0.415E-03 0.146E-03 -.178E-03 -.328E+02 -.546E+02 -.239E+02 0.359E+02 0.591E+02 0.299E+02 -.303E+01 -.447E+01 -.604E+01 -.415E-03 0.146E-03 0.178E-03 -.434E+00 0.809E+02 -.371E+01 0.894E+00 -.887E+02 0.318E+01 -.479E+00 0.772E+01 0.505E+00 -.551E-03 -.227E-03 -.126E-03 0.434E+00 0.809E+02 0.371E+01 -.894E+00 -.887E+02 -.318E+01 0.479E+00 0.772E+01 -.505E+00 0.551E-03 -.227E-03 0.126E-03 0.434E+00 -.809E+02 0.371E+01 -.894E+00 0.887E+02 -.318E+01 0.479E+00 -.772E+01 -.505E+00 0.551E-03 0.227E-03 0.126E-03 -.434E+00 -.809E+02 -.371E+01 0.894E+00 0.887E+02 0.318E+01 -.479E+00 -.772E+01 0.505E+00 -.551E-03 0.227E-03 -.126E-03 0.445E+02 -.129E+02 0.218E+02 -.513E+02 0.148E+02 -.256E+02 0.670E+01 -.196E+01 0.379E+01 -.629E-03 -.245E-03 -.212E-03 -.445E+02 -.129E+02 -.218E+02 0.513E+02 0.148E+02 0.256E+02 -.670E+01 -.196E+01 -.379E+01 0.629E-03 -.245E-03 0.212E-03 -.445E+02 0.129E+02 -.218E+02 0.513E+02 -.148E+02 0.256E+02 -.670E+01 0.196E+01 -.379E+01 0.629E-03 0.245E-03 0.212E-03 0.445E+02 0.129E+02 0.218E+02 -.513E+02 -.148E+02 -.256E+02 0.670E+01 0.196E+01 0.379E+01 -.629E-03 0.245E-03 -.212E-03 -.597E+02 0.565E-05 0.148E+02 0.667E+02 -.752E-12 -.172E+02 -.703E+01 0.000E+00 0.236E+01 0.114E-03 0.581E-07 0.142E-04 0.597E+02 -.565E-05 -.148E+02 -.667E+02 0.815E-12 0.172E+02 0.703E+01 0.000E+00 -.236E+01 -.114E-03 -.581E-07 -.142E-04 0.131E+02 0.126E-05 -.796E+02 -.136E+02 -.620E-13 0.878E+02 0.464E+00 0.000E+00 -.813E+01 0.806E-04 -.927E-09 -.118E-03 -.131E+02 -.126E-05 0.796E+02 0.136E+02 0.901E-12 -.878E+02 -.464E+00 0.000E+00 0.813E+01 -.806E-04 0.927E-09 0.118E-03 ----------------------------------------------------------------------------------------------- -.182E-09 -.199E-09 -.603E-10 -.480E-12 0.218E-12 -.156E-12 0.152E-13 0.533E-14 0.178E-13 0.425E-11 -.591E-11 0.265E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39691 0.00000 3.91742 0.012645 0.000000 0.021430 5.51236 0.00000 5.43185 -0.012645 0.000000 -0.021430 2.97869 0.00000 8.70520 0.011126 0.000000 -0.008415 15.93058 0.00000 0.64406 -0.011126 0.000000 0.008415 22.87808 4.96855 7.84480 0.016050 -0.024931 0.016154 15.78486 4.96855 1.43929 -0.016050 -0.024931 -0.016154 5.90802 3.01077 1.47188 -0.016050 0.024931 -0.016154 13.00124 3.01077 7.87739 0.016050 0.024931 0.016154 9.45463 0.00000 4.67463 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51621 3.98966 4.69093 -0.000000 0.000000 0.000000 14.39305 3.98966 4.65834 -0.000000 0.000000 0.000000 19.56946 4.00436 2.25710 0.000783 -0.013371 -0.024987 19.09348 4.00436 7.02699 -0.000783 -0.013371 0.024987 9.21664 3.97496 7.05958 -0.000783 0.013371 0.024987 9.69262 3.97496 2.28969 0.000783 0.013371 -0.024987 21.22047 5.27197 4.77462 -0.068893 -0.012635 0.012500 17.44248 5.27197 4.50947 0.068893 -0.012635 -0.012500 7.56564 2.70735 4.54206 0.068893 0.012635 -0.012500 11.34363 2.70735 4.80721 -0.068893 0.012635 0.012500 16.97938 2.73114 9.24714 0.005333 -0.010717 -0.025819 21.68357 2.73114 0.03695 -0.005333 -0.010717 0.025819 11.80673 5.24818 0.06953 -0.005333 0.010717 0.025819 7.10254 5.24818 9.27973 0.005333 0.010717 -0.025819 3.92903 0.00000 2.50963 -0.020443 0.000000 0.003754 14.98023 0.00000 6.83964 0.020443 0.000000 -0.003754 2.23009 0.00000 5.61388 0.001352 0.000000 0.025820 16.67917 0.00000 3.73539 -0.001352 0.000000 -0.025820 23.28847 6.18413 1.23716 -0.012226 -0.002594 0.000633 15.37448 6.18413 8.04693 0.012226 -0.002594 -0.000633 5.49764 1.79519 8.07952 0.012226 0.002594 -0.000633 13.41163 1.79519 1.26975 -0.012226 0.002594 0.000633 20.36159 3.85809 8.60782 -0.003004 0.033981 -0.035028 18.30135 3.85809 0.67627 0.003004 0.033981 0.035028 8.42451 4.12124 0.70886 0.003004 -0.033981 0.035028 10.48475 4.12124 8.64041 -0.003004 -0.033981 -0.035028 20.80940 4.13918 3.91494 0.006817 0.021292 -0.012685 17.85355 4.13918 5.36915 -0.006817 0.021292 0.012685 7.97671 3.84014 5.40174 -0.006817 -0.021292 0.012685 10.93256 3.84014 3.94752 0.006817 -0.021292 -0.012685 20.63680 5.12205 6.12131 0.030141 -0.009273 0.017255 18.02615 5.12205 3.16278 -0.030141 -0.009273 -0.017255 8.14931 2.85727 3.19536 -0.030141 0.009273 -0.017255 10.75996 2.85727 6.15390 0.030141 0.009273 0.017255 20.77769 6.56646 4.15395 -0.008815 0.005829 -0.009396 17.88525 6.56646 5.13014 0.008815 0.005829 0.009396 8.00841 1.41286 5.16273 0.008815 -0.005829 0.009396 10.90085 1.41286 4.18654 -0.008815 -0.005829 -0.009396 20.31986 1.44105 8.86279 -0.027034 -0.025723 -0.002816 18.34308 1.44105 0.42130 0.027034 -0.025723 0.002816 8.46624 6.53827 0.45389 0.027034 0.025723 0.002816 10.44302 6.53827 8.89538 -0.027034 0.025723 -0.002816 21.15820 2.91563 1.42137 -0.024594 -0.010911 -0.015851 17.50475 2.91563 7.86272 0.024594 -0.010911 0.015851 7.62791 5.06369 7.89530 0.024594 0.010911 0.015851 11.28136 5.06369 1.45396 -0.024594 0.010911 -0.015851 22.70535 5.34387 4.87485 0.078120 -0.002637 0.050254 15.95759 5.34387 4.40924 -0.078120 -0.002637 -0.050254 6.08075 2.63545 4.44183 -0.078120 0.002637 -0.050254 12.82851 2.63545 4.90743 0.078120 0.002637 0.050254 3.39832 2.68129 0.10973 0.041712 0.000269 -0.015647 15.51094 2.68129 9.23954 -0.041712 0.000269 0.015647 25.38778 5.29803 9.20695 -0.041712 -0.000269 0.015647 13.27516 5.29803 0.07714 0.041712 -0.000269 -0.015647 0.75080 0.00000 1.94905 -0.107922 0.000000 -0.099571 18.15847 0.00000 7.40021 0.107922 0.000000 0.099571 9.98573 0.00000 6.62176 -0.027634 0.000000 0.049008 8.92354 0.00000 2.72751 0.027634 0.000000 -0.049008 3.56693 2.73351 6.04346 0.053261 0.062169 0.024940 15.34234 2.73351 3.30580 -0.053261 0.062169 -0.024940 25.21918 5.24581 3.27321 -0.053261 -0.062169 -0.024940 13.44377 5.24581 6.01088 0.053261 -0.062169 0.024940 20.28385 5.80332 1.50870 -0.087112 -0.014734 0.026866 18.37910 5.80332 7.77539 0.087112 -0.014734 -0.026866 8.50226 2.17600 7.80798 0.087112 0.014734 -0.026866 10.40701 2.17600 1.54129 -0.087112 0.014734 0.026866 19.78378 2.23277 6.20056 -0.074480 0.018354 -0.014152 18.87917 2.23277 3.08353 0.074480 0.018354 0.014152 9.00233 5.74655 3.11612 0.074480 -0.018354 0.014152 9.90694 5.74655 6.23315 -0.074480 -0.018354 -0.014152 3.62804 2.99925 3.14283 -0.008071 0.020329 0.018649 15.28122 2.99925 6.20644 0.008071 0.020329 -0.018649 25.15806 4.98007 6.17385 0.008071 -0.020329 -0.018649 13.50488 4.98007 3.11024 -0.008071 -0.020329 0.018649 12.20854 0.00000 7.94144 0.046773 0.000000 -0.024586 6.70073 0.00000 1.40782 -0.046773 0.000000 0.024586 1.72084 0.00000 2.09895 0.063962 0.000000 0.066695 17.18843 0.00000 7.25031 -0.063962 0.000000 -0.066695 0.33743 0.00000 2.82823 -0.004848 0.000000 0.019285 18.57184 0.00000 6.52103 0.004848 0.000000 -0.019285 10.89854 0.00000 7.02847 0.023207 0.000000 0.028691 8.01073 0.00000 2.32080 -0.023207 0.000000 -0.028691 9.39179 0.00000 7.39100 -0.004589 0.000000 -0.023701 9.51747 0.00000 1.95827 0.004589 0.000000 0.023701 4.18477 2.42234 6.77339 0.014548 0.008270 0.017124 14.72449 2.42234 2.57587 -0.014548 0.008270 -0.017124 24.60133 5.55698 2.54329 -0.014548 -0.008270 -0.017124 14.06161 5.55698 6.74080 0.014548 -0.008270 0.017124 3.05676 1.92634 5.77478 -0.002630 -0.034709 0.002970 15.85250 1.92634 3.57448 0.002630 -0.034709 -0.002970 25.72934 6.05298 3.54190 0.002630 0.034709 -0.002970 12.93360 6.05298 5.74219 -0.002630 0.034709 0.002970 21.13982 5.72192 1.02885 0.043984 -0.004836 0.000050 17.52313 5.72192 8.25525 -0.043984 -0.004836 -0.000050 7.64629 2.25740 8.28783 -0.043984 0.004836 -0.000050 11.26298 2.25740 1.06143 0.043984 0.004836 0.000050 20.53036 6.25839 2.34893 0.032631 0.016230 0.060455 18.13259 6.25839 6.93516 -0.032631 0.016230 -0.060455 8.25575 1.72093 6.96775 -0.032631 -0.016230 -0.060455 10.65352 1.72093 2.38152 0.032631 -0.016230 0.060455 20.41355 2.22798 5.45698 0.004307 0.018200 -0.038746 18.24940 2.22798 3.82712 -0.004307 0.018200 0.038746 8.37256 5.75134 3.85970 -0.004307 -0.018200 0.038746 10.53671 5.75134 5.48956 0.004307 -0.018200 -0.038746 20.17380 1.68921 6.92083 0.028746 -0.020823 0.023773 18.48914 1.68921 2.36326 -0.028746 -0.020823 -0.023773 8.61230 6.29011 2.39585 -0.028746 0.020823 -0.023773 10.29696 6.29011 6.95342 0.028746 0.020823 0.023773 3.68114 2.01438 3.07294 0.008707 -0.031047 -0.016653 15.22812 2.01438 6.27632 -0.008707 -0.031047 0.016653 25.10496 5.96494 6.24374 -0.008707 0.031047 0.016653 13.55798 5.96494 3.04036 0.008707 0.031047 -0.016653 22.54603 3.23040 2.60418 -0.017890 -0.030314 0.006416 16.11691 3.23040 6.67991 0.017890 -0.030314 -0.006416 6.24007 4.74892 6.71250 0.017890 0.030314 -0.006416 12.66919 4.74892 2.63677 -0.017890 0.030314 0.006416 13.15987 0.00000 7.65262 -0.003174 0.000000 0.011843 5.74939 0.00000 1.69664 0.003174 0.000000 -0.011843 12.17746 0.00000 8.92193 0.036715 0.000000 0.026250 6.73181 0.00000 0.42734 -0.036715 0.000000 -0.026250 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1495304115 eV energy without entropy= -689.1495304115 energy(sigma->0) = -689.14953041 d Force = 0.1975006E-02[ 0.183E-02, 0.212E-02] d Energy = 0.2057242E-02-0.822E-04 d Force =-0.1997173E+00[-0.200E+00,-0.200E+00] d Ewald =-0.7104534E+00 0.511E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002057 1 .order -0.002039 -0.002189 -0.001889 (g-gl).g = 0.237E-01 g.g = 0.234E-01 gl.gl = 0.168E-01 g(Force) = 0.218E-01 g(Stress)= 0.155E-02 ortho =-0.852E-04 gamma = 1.40849 trial = 0.09421 opt step = 0.37684 (harmonic = 0.68819) maximal distance =0.00392681 next E = -689.155467 (d E = -0.00799) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6396110E-02 (-0.6889046E-01) number of electron 559.9999909 magnetization augmentation part 35.1200080 magnetization free energy = -0.676378834425E+03 energy without entropy= -0.676378834425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1064580E-02 (-0.1448996E-02) number of electron 559.9999909 magnetization augmentation part 35.1160949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9792 0.9792 free energy = -0.676379899005E+03 energy without entropy= -0.676379899005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1281889E-03 (-0.3930942E-04) number of electron 559.9999909 magnetization augmentation part 35.1147000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 1.0902 1.6208 free energy = -0.676379770816E+03 energy without entropy= -0.676379770816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.3444860E-04 (-0.2126610E-04) number of electron 559.9999909 magnetization augmentation part 35.1148303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3493 2.0964 0.9757 0.9757 free energy = -0.676379736367E+03 energy without entropy= -0.676379736367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1678738E-05 (-0.3168429E-05) number of electron 559.9999909 magnetization augmentation part 35.1148303 magnetization free energy = -0.676379734689E+03 energy without entropy= -0.676379734689E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2074 2 -35.2074 3 -34.9056 4 -34.9056 5 -34.7946 6 -34.7946 7 -34.7946 8 -34.7946 9 -38.8350 10 -38.9926 11 -38.8169 12 -38.8169 13 -38.8156 14 -38.8156 15 -38.8156 16 -38.8156 17 -94.9811 18 -94.9811 19 -94.9811 20 -94.9811 21 -94.6883 22 -94.6883 23 -94.6883 24 -94.6883 25 -93.7215 26 -93.7215 27 -93.2050 28 -93.2050 29 -93.0407 30 -93.0407 31 -93.0407 32 -93.0407 33 -74.2765 34 -74.2765 35 -74.2765 36 -74.2765 37 -74.5031 38 -74.5032 39 -74.5031 40 -74.5032 41 -74.4655 42 -74.4655 43 -74.4655 44 -74.4655 45 -74.6500 46 -74.6500 47 -74.6500 48 -74.6500 49 -74.4392 50 -74.4392 51 -74.4392 52 -74.4392 53 -74.3516 54 -74.3516 55 -74.3516 56 -74.3516 57 -74.5675 58 -74.5675 59 -74.5675 60 -74.5675 61 -74.0105 62 -74.0105 63 -74.0105 64 -74.0105 65 -75.0146 66 -75.0146 67 -74.6483 68 -74.6483 69 -74.9083 70 -74.9083 71 -74.9083 72 -74.9083 73 -74.7446 74 -74.7446 75 -74.7446 76 -74.7446 77 -75.1630 78 -75.1629 79 -75.1630 80 -75.1629 81 -74.9577 82 -74.9577 83 -74.9577 84 -74.9577 85 -74.9214 86 -74.9214 87 -38.5438 88 -38.5438 89 -38.9087 90 -38.9087 91 -37.7920 92 -37.7920 93 -38.7579 94 -38.7579 95 -38.0625 96 -38.0625 97 -38.0625 98 -38.0625 99 -38.3731 100 -38.3730 101 -38.3731 102 -38.3730 103 -38.1938 104 -38.1938 105 -38.1938 106 -38.1938 107 -38.3536 108 -38.3536 109 -38.3536 110 -38.3536 111 -38.8815 112 -38.8814 113 -38.8815 114 -38.8814 115 -38.6539 116 -38.6539 117 -38.6539 118 -38.6539 119 -38.4552 120 -38.4552 121 -38.4552 122 -38.4552 123 -38.2609 124 -38.2609 125 -38.2609 126 -38.2609 127 -38.3982 128 -38.3982 129 -38.5635 130 -38.5635 E-fermi : 0.0052 XC(G=0): -8.6856 alpha+bet : -7.9405 Fermi energy: 0.0052242325 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9338 2.00000 2 -27.9338 2.00000 3 -27.6476 2.00000 4 -27.6475 2.00000 5 -27.5319 2.00000 6 -27.5319 2.00000 7 -27.5265 2.00000 8 -27.5264 2.00000 9 -23.4432 2.00000 10 -23.4336 2.00000 11 -23.3743 2.00000 12 -23.3710 2.00000 13 -23.1265 2.00000 14 -23.1208 2.00000 15 -23.0660 2.00000 16 -23.0612 2.00000 17 -19.9290 2.00000 18 -19.8854 2.00000 19 -19.8842 2.00000 20 -19.8368 2.00000 21 -19.7822 2.00000 22 -19.7593 2.00000 23 -19.7386 2.00000 24 -19.7367 2.00000 25 -19.6783 2.00000 26 -19.6543 2.00000 27 -19.6479 2.00000 28 -19.6471 2.00000 29 -19.5593 2.00000 30 -19.5499 2.00000 31 -19.5492 2.00000 32 -19.5411 2.00000 33 -19.5249 2.00000 34 -19.5200 2.00000 35 -19.4824 2.00000 36 -19.4742 2.00000 37 -19.2865 2.00000 38 -19.2475 2.00000 39 -19.2008 2.00000 40 -19.2003 2.00000 41 -19.1984 2.00000 42 -19.1798 2.00000 43 -19.1729 2.00000 44 -19.1712 2.00000 45 -19.1574 2.00000 46 -19.1500 2.00000 47 -19.0964 2.00000 48 -19.0775 2.00000 49 -19.0759 2.00000 50 -19.0295 2.00000 51 -18.9738 2.00000 52 -18.9336 2.00000 53 -18.9320 2.00000 54 -18.9216 2.00000 55 -18.8824 2.00000 56 -18.8679 2.00000 57 -18.8674 2.00000 58 -18.8638 2.00000 59 -18.8210 2.00000 60 -18.8021 2.00000 61 -18.7649 2.00000 62 -18.7428 2.00000 63 -13.3906 2.00000 64 -13.3890 2.00000 65 -12.8270 2.00000 66 -12.8204 2.00000 67 -12.7877 2.00000 68 -12.7838 2.00000 69 -12.6776 2.00000 70 -12.6750 2.00000 71 -11.4534 2.00000 72 -11.4533 2.00000 73 -11.4394 2.00000 74 -11.4369 2.00000 75 -11.4077 2.00000 76 -11.4076 2.00000 77 -11.1853 2.00000 78 -11.1824 2.00000 79 -11.1593 2.00000 80 -11.1541 2.00000 81 -11.1451 2.00000 82 -11.1446 2.00000 83 -11.1115 2.00000 84 -11.1018 2.00000 85 -11.0851 2.00000 86 -11.0784 2.00000 87 -11.0504 2.00000 88 -11.0477 2.00000 89 -11.0317 2.00000 90 -11.0255 2.00000 91 -11.0242 2.00000 92 -11.0228 2.00000 93 -11.0128 2.00000 94 -11.0106 2.00000 95 -9.4457 2.00000 96 -9.2707 2.00000 97 -9.2434 2.00000 98 -9.0671 2.00000 99 -9.0660 2.00000 100 -8.8204 2.00000 101 -8.8182 2.00000 102 -8.6631 2.00000 103 -8.0007 2.00000 104 -7.8299 2.00000 105 -7.8234 2.00000 106 -7.7096 2.00000 107 -7.6926 2.00000 108 -7.6695 2.00000 109 -7.6300 2.00000 110 -7.5958 2.00000 111 -7.5877 2.00000 112 -7.4926 2.00000 113 -7.4837 2.00000 114 -7.4457 2.00000 115 -7.4316 2.00000 116 -7.4270 2.00000 117 -7.3808 2.00000 118 -7.3408 2.00000 119 -7.3001 2.00000 120 -7.2823 2.00000 121 -7.2763 2.00000 122 -7.2170 2.00000 123 -7.1736 2.00000 124 -7.0568 2.00000 125 -7.0096 2.00000 126 -6.9751 2.00000 127 -6.9656 2.00000 128 -6.8606 2.00000 129 -6.7687 2.00000 130 -6.7423 2.00000 131 -6.6446 2.00000 132 -6.6403 2.00000 133 -6.6195 2.00000 134 -6.5775 2.00000 135 -6.5555 2.00000 136 -6.4906 2.00000 137 -6.3689 2.00000 138 -6.3513 2.00000 139 -6.3446 2.00000 140 -6.2202 2.00000 141 -6.2164 2.00000 142 -6.1910 2.00000 143 -6.0768 2.00000 144 -6.0693 2.00000 145 -5.9310 2.00000 146 -5.9305 2.00000 147 -5.7337 2.00000 148 -5.6940 2.00000 149 -5.3381 2.00000 150 -5.2870 2.00000 151 -5.1816 2.00000 152 -5.1641 2.00000 153 -4.9286 2.00000 154 -4.8580 2.00000 155 -4.8552 2.00000 156 -4.8240 2.00000 157 -4.7723 2.00000 158 -4.6512 2.00000 159 -4.5686 2.00000 160 -4.5627 2.00000 161 -4.5409 2.00000 162 -4.4508 2.00000 163 -4.4270 2.00000 164 -4.3730 2.00000 165 -4.3179 2.00000 166 -4.2876 2.00000 167 -4.1213 2.00000 168 -4.1051 2.00000 169 -3.7980 2.00000 170 -3.7485 2.00000 171 -3.7319 2.00000 172 -3.6751 2.00000 173 -3.6328 2.00000 174 -3.5906 2.00000 175 -3.5196 2.00000 176 -3.4952 2.00000 177 -3.4474 2.00000 178 -3.4458 2.00000 179 -3.3982 2.00000 180 -3.3455 2.00000 181 -3.2650 2.00000 182 -3.2431 2.00000 183 -3.2411 2.00000 184 -3.2369 2.00000 185 -3.1896 2.00000 186 -3.1699 2.00000 187 -3.1601 2.00000 188 -3.1204 2.00000 189 -3.1179 2.00000 190 -3.0899 2.00000 191 -3.0455 2.00000 192 -2.9845 2.00000 193 -2.9585 2.00000 194 -2.9505 2.00000 195 -2.9003 2.00000 196 -2.8457 2.00000 197 -2.8327 2.00000 198 -2.8191 2.00000 199 -2.8136 2.00000 200 -2.7413 2.00000 201 -2.7413 2.00000 202 -2.6653 2.00000 203 -2.5818 2.00000 204 -2.5718 2.00000 205 -2.5500 2.00000 206 -2.5307 2.00000 207 -2.5173 2.00000 208 -2.4873 2.00000 209 -2.3994 2.00000 210 -2.3807 2.00000 211 -2.3156 2.00000 212 -2.2663 2.00000 213 -2.2470 2.00000 214 -2.2238 2.00000 215 -2.1868 2.00000 216 -2.1599 2.00000 217 -2.1260 2.00000 218 -2.1206 2.00000 219 -2.0287 2.00000 220 -2.0033 2.00000 221 -1.9803 2.00000 222 -1.9604 2.00000 223 -1.8912 2.00000 224 -1.7778 2.00000 225 -1.7611 2.00000 226 -1.7535 2.00000 227 -1.7218 2.00000 228 -1.6999 2.00000 229 -1.5827 2.00000 230 -1.5748 2.00000 231 -1.5191 2.00000 232 -1.5165 2.00000 233 -1.4775 2.00000 234 -1.4696 2.00000 235 -1.3828 2.00000 236 -1.3659 2.00000 237 -1.2981 2.00000 238 -1.2716 2.00000 239 -1.2511 2.00000 240 -1.1940 2.00000 241 -1.1812 2.00000 242 -1.1624 2.00000 243 -1.1542 2.00000 244 -1.1449 2.00000 245 -1.1214 2.00000 246 -1.0773 2.00000 247 -1.0741 2.00000 248 -1.0440 2.00000 249 -1.0283 2.00000 250 -1.0246 2.00000 251 -1.0210 2.00000 252 -0.9604 2.00000 253 -0.9472 2.00000 254 -0.9393 2.00000 255 -0.9310 2.00000 256 -0.9012 2.00000 257 -0.8894 2.00000 258 -0.8778 2.00000 259 -0.8722 2.00000 260 -0.8638 2.00000 261 -0.8328 2.00000 262 -0.8278 2.00000 263 -0.8142 2.00000 264 -0.8048 2.00000 265 -0.7853 2.00000 266 -0.7674 2.00000 267 -0.7361 2.00000 268 -0.7114 2.00000 269 -0.7061 2.00000 270 -0.6832 2.00000 271 -0.6344 2.00000 272 -0.6254 2.00000 273 -0.6198 2.00000 274 -0.6120 2.00000 275 -0.5555 2.00000 276 -0.5430 2.00000 277 -0.5341 2.00000 278 -0.5300 2.00000 279 -0.3309 2.00000 280 -0.3176 2.00000 281 4.6752 0.00000 282 5.7947 0.00000 283 6.0167 0.00000 284 6.3479 0.00000 285 6.4427 0.00000 286 6.6190 0.00000 287 6.6571 0.00000 288 6.7276 0.00000 289 6.8717 0.00000 290 6.9412 0.00000 291 7.0748 0.00000 292 7.1175 0.00000 293 7.1521 0.00000 294 7.2332 0.00000 295 7.3117 0.00000 296 7.3389 0.00000 297 7.3800 0.00000 298 7.4825 0.00000 299 7.5788 0.00000 300 7.6652 0.00000 301 7.6985 0.00000 302 7.7014 0.00000 303 7.7658 0.00000 304 7.7774 0.00000 305 7.8162 0.00000 306 7.8530 0.00000 307 7.8615 0.00000 308 7.9148 0.00000 309 7.9314 0.00000 310 8.0277 0.00000 311 8.0556 0.00000 312 8.0732 0.00000 313 8.1088 0.00000 314 8.1118 0.00000 315 8.1694 0.00000 316 8.1710 0.00000 317 8.2026 0.00000 318 8.2136 0.00000 319 8.2344 0.00000 320 8.2779 0.00000 321 8.2863 0.00000 322 8.3037 0.00000 323 8.3576 0.00000 324 8.4437 0.00000 325 8.4574 0.00000 326 8.4694 0.00000 327 8.5183 0.00000 328 8.5318 0.00000 329 8.5578 0.00000 330 8.6439 0.00000 331 8.6982 0.00000 332 8.7010 0.00000 333 8.7305 0.00000 334 8.7336 0.00000 335 8.7339 0.00000 336 8.7885 0.00000 337 8.8035 0.00000 338 8.8415 0.00000 339 8.9367 0.00000 340 8.9513 0.00000 341 8.9649 0.00000 342 8.9967 0.00000 343 9.0304 0.00000 344 9.0408 0.00000 345 9.0409 0.00000 346 9.0520 0.00000 347 9.1521 0.00000 348 9.1786 0.00000 349 9.2065 0.00000 350 9.2293 0.00000 351 9.2496 0.00000 352 9.3286 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9338 2.00000 2 -27.9338 2.00000 3 -27.6476 2.00000 4 -27.6476 2.00000 5 -27.5319 2.00000 6 -27.5319 2.00000 7 -27.5264 2.00000 8 -27.5264 2.00000 9 -23.4424 2.00000 10 -23.4344 2.00000 11 -23.3751 2.00000 12 -23.3701 2.00000 13 -23.1269 2.00000 14 -23.1203 2.00000 15 -23.0655 2.00000 16 -23.0618 2.00000 17 -19.9288 2.00000 18 -19.8846 2.00000 19 -19.8844 2.00000 20 -19.8387 2.00000 21 -19.7798 2.00000 22 -19.7578 2.00000 23 -19.7403 2.00000 24 -19.7377 2.00000 25 -19.6786 2.00000 26 -19.6535 2.00000 27 -19.6489 2.00000 28 -19.6479 2.00000 29 -19.5606 2.00000 30 -19.5508 2.00000 31 -19.5469 2.00000 32 -19.5401 2.00000 33 -19.5234 2.00000 34 -19.5220 2.00000 35 -19.4781 2.00000 36 -19.4778 2.00000 37 -19.2841 2.00000 38 -19.2497 2.00000 39 -19.2052 2.00000 40 -19.2026 2.00000 41 -19.1955 2.00000 42 -19.1802 2.00000 43 -19.1741 2.00000 44 -19.1707 2.00000 45 -19.1551 2.00000 46 -19.1502 2.00000 47 -19.0921 2.00000 48 -19.0832 2.00000 49 -19.0669 2.00000 50 -19.0353 2.00000 51 -18.9729 2.00000 52 -18.9335 2.00000 53 -18.9330 2.00000 54 -18.9219 2.00000 55 -18.8829 2.00000 56 -18.8672 2.00000 57 -18.8665 2.00000 58 -18.8641 2.00000 59 -18.8209 2.00000 60 -18.8022 2.00000 61 -18.7651 2.00000 62 -18.7428 2.00000 63 -13.3898 2.00000 64 -13.3898 2.00000 65 -12.8242 2.00000 66 -12.8234 2.00000 67 -12.7859 2.00000 68 -12.7855 2.00000 69 -12.6764 2.00000 70 -12.6759 2.00000 71 -11.4536 2.00000 72 -11.4532 2.00000 73 -11.4385 2.00000 74 -11.4376 2.00000 75 -11.4077 2.00000 76 -11.4076 2.00000 77 -11.1840 2.00000 78 -11.1839 2.00000 79 -11.1582 2.00000 80 -11.1578 2.00000 81 -11.1440 2.00000 82 -11.1435 2.00000 83 -11.1074 2.00000 84 -11.1073 2.00000 85 -11.0811 2.00000 86 -11.0811 2.00000 87 -11.0490 2.00000 88 -11.0490 2.00000 89 -11.0293 2.00000 90 -11.0289 2.00000 91 -11.0234 2.00000 92 -11.0232 2.00000 93 -11.0116 2.00000 94 -11.0116 2.00000 95 -9.4341 2.00000 96 -9.3008 2.00000 97 -9.2279 2.00000 98 -9.1038 2.00000 99 -9.0020 2.00000 100 -8.8748 2.00000 101 -8.7819 2.00000 102 -8.6715 2.00000 103 -7.9886 2.00000 104 -7.8632 2.00000 105 -7.8242 2.00000 106 -7.6927 2.00000 107 -7.6815 2.00000 108 -7.6645 2.00000 109 -7.6255 2.00000 110 -7.6220 2.00000 111 -7.5497 2.00000 112 -7.5459 2.00000 113 -7.4547 2.00000 114 -7.4315 2.00000 115 -7.4218 2.00000 116 -7.4099 2.00000 117 -7.3808 2.00000 118 -7.3690 2.00000 119 -7.2950 2.00000 120 -7.2919 2.00000 121 -7.2637 2.00000 122 -7.2260 2.00000 123 -7.1454 2.00000 124 -7.0699 2.00000 125 -7.0051 2.00000 126 -7.0008 2.00000 127 -6.9705 2.00000 128 -6.9285 2.00000 129 -6.7333 2.00000 130 -6.7054 2.00000 131 -6.6822 2.00000 132 -6.6407 2.00000 133 -6.5860 2.00000 134 -6.5735 2.00000 135 -6.5321 2.00000 136 -6.4905 2.00000 137 -6.4107 2.00000 138 -6.3626 2.00000 139 -6.3166 2.00000 140 -6.2357 2.00000 141 -6.2083 2.00000 142 -6.1927 2.00000 143 -6.0726 2.00000 144 -6.0709 2.00000 145 -5.9384 2.00000 146 -5.9211 2.00000 147 -5.7249 2.00000 148 -5.7031 2.00000 149 -5.3233 2.00000 150 -5.2961 2.00000 151 -5.2044 2.00000 152 -5.1590 2.00000 153 -4.9032 2.00000 154 -4.8890 2.00000 155 -4.8433 2.00000 156 -4.7870 2.00000 157 -4.7498 2.00000 158 -4.7070 2.00000 159 -4.5652 2.00000 160 -4.5602 2.00000 161 -4.4965 2.00000 162 -4.4762 2.00000 163 -4.4137 2.00000 164 -4.3964 2.00000 165 -4.3104 2.00000 166 -4.3087 2.00000 167 -4.1309 2.00000 168 -4.1007 2.00000 169 -3.8090 2.00000 170 -3.7621 2.00000 171 -3.7113 2.00000 172 -3.6741 2.00000 173 -3.6208 2.00000 174 -3.5906 2.00000 175 -3.5467 2.00000 176 -3.4976 2.00000 177 -3.4630 2.00000 178 -3.4397 2.00000 179 -3.3857 2.00000 180 -3.3700 2.00000 181 -3.2504 2.00000 182 -3.2499 2.00000 183 -3.2267 2.00000 184 -3.2159 2.00000 185 -3.1682 2.00000 186 -3.1589 2.00000 187 -3.1578 2.00000 188 -3.1518 2.00000 189 -3.1134 2.00000 190 -3.0885 2.00000 191 -3.0500 2.00000 192 -2.9662 2.00000 193 -2.9606 2.00000 194 -2.9310 2.00000 195 -2.9084 2.00000 196 -2.8914 2.00000 197 -2.8612 2.00000 198 -2.8246 2.00000 199 -2.7953 2.00000 200 -2.7349 2.00000 201 -2.6907 2.00000 202 -2.6810 2.00000 203 -2.5794 2.00000 204 -2.5599 2.00000 205 -2.5452 2.00000 206 -2.5385 2.00000 207 -2.5083 2.00000 208 -2.4941 2.00000 209 -2.4099 2.00000 210 -2.3782 2.00000 211 -2.2966 2.00000 212 -2.2960 2.00000 213 -2.2221 2.00000 214 -2.2122 2.00000 215 -2.1882 2.00000 216 -2.1603 2.00000 217 -2.1255 2.00000 218 -2.1099 2.00000 219 -2.0956 2.00000 220 -2.0005 2.00000 221 -1.9780 2.00000 222 -1.9498 2.00000 223 -1.8707 2.00000 224 -1.7739 2.00000 225 -1.7736 2.00000 226 -1.7572 2.00000 227 -1.7219 2.00000 228 -1.7112 2.00000 229 -1.5770 2.00000 230 -1.5763 2.00000 231 -1.5106 2.00000 232 -1.5054 2.00000 233 -1.4899 2.00000 234 -1.4377 2.00000 235 -1.3871 2.00000 236 -1.3762 2.00000 237 -1.3058 2.00000 238 -1.2683 2.00000 239 -1.2608 2.00000 240 -1.1864 2.00000 241 -1.1775 2.00000 242 -1.1603 2.00000 243 -1.1516 2.00000 244 -1.1332 2.00000 245 -1.1234 2.00000 246 -1.0885 2.00000 247 -1.0831 2.00000 248 -1.0704 2.00000 249 -1.0209 2.00000 250 -1.0040 2.00000 251 -0.9949 2.00000 252 -0.9827 2.00000 253 -0.9797 2.00000 254 -0.9494 2.00000 255 -0.9199 2.00000 256 -0.9093 2.00000 257 -0.8942 2.00000 258 -0.8790 2.00000 259 -0.8705 2.00000 260 -0.8483 2.00000 261 -0.8403 2.00000 262 -0.8160 2.00000 263 -0.7932 2.00000 264 -0.7715 2.00000 265 -0.7637 2.00000 266 -0.7611 2.00000 267 -0.7568 2.00000 268 -0.7492 2.00000 269 -0.7012 2.00000 270 -0.6981 2.00000 271 -0.6608 2.00000 272 -0.6285 2.00000 273 -0.6266 2.00000 274 -0.6029 2.00000 275 -0.5584 2.00000 276 -0.5491 2.00000 277 -0.5422 2.00000 278 -0.4834 2.00000 279 -0.3390 2.00000 280 -0.3284 2.00000 281 5.0385 0.00000 282 5.1830 0.00000 283 6.1141 0.00000 284 6.2190 0.00000 285 6.4723 0.00000 286 6.6540 0.00000 287 6.6675 0.00000 288 6.7668 0.00000 289 6.9234 0.00000 290 7.0202 0.00000 291 7.1230 0.00000 292 7.2134 0.00000 293 7.2798 0.00000 294 7.3230 0.00000 295 7.3403 0.00000 296 7.3517 0.00000 297 7.4003 0.00000 298 7.5236 0.00000 299 7.5656 0.00000 300 7.5942 0.00000 301 7.6518 0.00000 302 7.6557 0.00000 303 7.7337 0.00000 304 7.7660 0.00000 305 7.8000 0.00000 306 7.8155 0.00000 307 7.8985 0.00000 308 7.9469 0.00000 309 7.9486 0.00000 310 7.9616 0.00000 311 7.9806 0.00000 312 8.0254 0.00000 313 8.0733 0.00000 314 8.0753 0.00000 315 8.1030 0.00000 316 8.1358 0.00000 317 8.1693 0.00000 318 8.2283 0.00000 319 8.2415 0.00000 320 8.2828 0.00000 321 8.3419 0.00000 322 8.3639 0.00000 323 8.3976 0.00000 324 8.4299 0.00000 325 8.4626 0.00000 326 8.4894 0.00000 327 8.5091 0.00000 328 8.5316 0.00000 329 8.5683 0.00000 330 8.5719 0.00000 331 8.5775 0.00000 332 8.6702 0.00000 333 8.6750 0.00000 334 8.7166 0.00000 335 8.7583 0.00000 336 8.8110 0.00000 337 8.8209 0.00000 338 8.8687 0.00000 339 8.8945 0.00000 340 8.9614 0.00000 341 8.9616 0.00000 342 9.0134 0.00000 343 9.0245 0.00000 344 9.0585 0.00000 345 9.0634 0.00000 346 9.0646 0.00000 347 9.1599 0.00000 348 9.1883 0.00000 349 9.2094 0.00000 350 9.2464 0.00000 351 9.2556 0.00000 352 9.2680 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9338 2.00000 2 -27.9338 2.00000 3 -27.6476 2.00000 4 -27.6476 2.00000 5 -27.5319 2.00000 6 -27.5319 2.00000 7 -27.5265 2.00000 8 -27.5264 2.00000 9 -23.4416 2.00000 10 -23.4352 2.00000 11 -23.3760 2.00000 12 -23.3693 2.00000 13 -23.1274 2.00000 14 -23.1198 2.00000 15 -23.0650 2.00000 16 -23.0623 2.00000 17 -19.9295 2.00000 18 -19.8848 2.00000 19 -19.8838 2.00000 20 -19.8375 2.00000 21 -19.7775 2.00000 22 -19.7591 2.00000 23 -19.7410 2.00000 24 -19.7394 2.00000 25 -19.6792 2.00000 26 -19.6524 2.00000 27 -19.6511 2.00000 28 -19.6471 2.00000 29 -19.5609 2.00000 30 -19.5517 2.00000 31 -19.5463 2.00000 32 -19.5380 2.00000 33 -19.5257 2.00000 34 -19.5210 2.00000 35 -19.4782 2.00000 36 -19.4778 2.00000 37 -19.2812 2.00000 38 -19.2515 2.00000 39 -19.2105 2.00000 40 -19.2059 2.00000 41 -19.1910 2.00000 42 -19.1808 2.00000 43 -19.1765 2.00000 44 -19.1683 2.00000 45 -19.1539 2.00000 46 -19.1506 2.00000 47 -19.0876 2.00000 48 -19.0826 2.00000 49 -19.0622 2.00000 50 -19.0424 2.00000 51 -18.9740 2.00000 52 -18.9329 2.00000 53 -18.9328 2.00000 54 -18.9225 2.00000 55 -18.8834 2.00000 56 -18.8662 2.00000 57 -18.8659 2.00000 58 -18.8647 2.00000 59 -18.8208 2.00000 60 -18.8023 2.00000 61 -18.7655 2.00000 62 -18.7427 2.00000 63 -13.3906 2.00000 64 -13.3890 2.00000 65 -12.8271 2.00000 66 -12.8205 2.00000 67 -12.7874 2.00000 68 -12.7838 2.00000 69 -12.6779 2.00000 70 -12.6744 2.00000 71 -11.4540 2.00000 72 -11.4530 2.00000 73 -11.4384 2.00000 74 -11.4378 2.00000 75 -11.4078 2.00000 76 -11.4075 2.00000 77 -11.1851 2.00000 78 -11.1825 2.00000 79 -11.1589 2.00000 80 -11.1552 2.00000 81 -11.1461 2.00000 82 -11.1441 2.00000 83 -11.1120 2.00000 84 -11.1013 2.00000 85 -11.0847 2.00000 86 -11.0794 2.00000 87 -11.0507 2.00000 88 -11.0473 2.00000 89 -11.0321 2.00000 90 -11.0249 2.00000 91 -11.0238 2.00000 92 -11.0236 2.00000 93 -11.0128 2.00000 94 -11.0106 2.00000 95 -9.4452 2.00000 96 -9.2654 2.00000 97 -9.2342 2.00000 98 -9.0827 2.00000 99 -9.0401 2.00000 100 -8.8565 2.00000 101 -8.8513 2.00000 102 -8.6148 2.00000 103 -7.9930 2.00000 104 -7.8460 2.00000 105 -7.8307 2.00000 106 -7.7192 2.00000 107 -7.6826 2.00000 108 -7.6662 2.00000 109 -7.6282 2.00000 110 -7.6126 2.00000 111 -7.5983 2.00000 112 -7.4588 2.00000 113 -7.4559 2.00000 114 -7.4366 2.00000 115 -7.4352 2.00000 116 -7.4178 2.00000 117 -7.3726 2.00000 118 -7.3496 2.00000 119 -7.2925 2.00000 120 -7.2722 2.00000 121 -7.2637 2.00000 122 -7.2628 2.00000 123 -7.1870 2.00000 124 -7.0714 2.00000 125 -7.0025 2.00000 126 -6.9755 2.00000 127 -6.9706 2.00000 128 -6.8789 2.00000 129 -6.8042 2.00000 130 -6.7513 2.00000 131 -6.6319 2.00000 132 -6.6180 2.00000 133 -6.6005 2.00000 134 -6.5541 2.00000 135 -6.5261 2.00000 136 -6.5023 2.00000 137 -6.4166 2.00000 138 -6.3595 2.00000 139 -6.3319 2.00000 140 -6.2257 2.00000 141 -6.2085 2.00000 142 -6.1864 2.00000 143 -6.0816 2.00000 144 -6.0652 2.00000 145 -5.9480 2.00000 146 -5.9090 2.00000 147 -5.7163 2.00000 148 -5.7125 2.00000 149 -5.3437 2.00000 150 -5.2493 2.00000 151 -5.2348 2.00000 152 -5.1531 2.00000 153 -4.9231 2.00000 154 -4.8965 2.00000 155 -4.8004 2.00000 156 -4.7942 2.00000 157 -4.7601 2.00000 158 -4.6627 2.00000 159 -4.6262 2.00000 160 -4.5501 2.00000 161 -4.4817 2.00000 162 -4.4701 2.00000 163 -4.4538 2.00000 164 -4.3573 2.00000 165 -4.3248 2.00000 166 -4.3142 2.00000 167 -4.1380 2.00000 168 -4.0954 2.00000 169 -3.8248 2.00000 170 -3.7379 2.00000 171 -3.7323 2.00000 172 -3.6682 2.00000 173 -3.6161 2.00000 174 -3.6120 2.00000 175 -3.4999 2.00000 176 -3.4973 2.00000 177 -3.4922 2.00000 178 -3.4012 2.00000 179 -3.3980 2.00000 180 -3.3869 2.00000 181 -3.2820 2.00000 182 -3.2538 2.00000 183 -3.2180 2.00000 184 -3.2176 2.00000 185 -3.1820 2.00000 186 -3.1549 2.00000 187 -3.1470 2.00000 188 -3.1371 2.00000 189 -3.0903 2.00000 190 -3.0901 2.00000 191 -3.0563 2.00000 192 -2.9935 2.00000 193 -2.9756 2.00000 194 -2.9219 2.00000 195 -2.8934 2.00000 196 -2.8741 2.00000 197 -2.8608 2.00000 198 -2.8150 2.00000 199 -2.7735 2.00000 200 -2.7344 2.00000 201 -2.7074 2.00000 202 -2.6596 2.00000 203 -2.5748 2.00000 204 -2.5693 2.00000 205 -2.5498 2.00000 206 -2.5401 2.00000 207 -2.5333 2.00000 208 -2.4767 2.00000 209 -2.4206 2.00000 210 -2.3774 2.00000 211 -2.3205 2.00000 212 -2.2661 2.00000 213 -2.2181 2.00000 214 -2.1932 2.00000 215 -2.1926 2.00000 216 -2.1721 2.00000 217 -2.1644 2.00000 218 -2.1082 2.00000 219 -2.0158 2.00000 220 -2.0108 2.00000 221 -1.9774 2.00000 222 -1.9629 2.00000 223 -1.8952 2.00000 224 -1.7785 2.00000 225 -1.7729 2.00000 226 -1.7552 2.00000 227 -1.7550 2.00000 228 -1.7015 2.00000 229 -1.5786 2.00000 230 -1.5625 2.00000 231 -1.5071 2.00000 232 -1.5001 2.00000 233 -1.4977 2.00000 234 -1.4314 2.00000 235 -1.3877 2.00000 236 -1.3698 2.00000 237 -1.3053 2.00000 238 -1.2659 2.00000 239 -1.2598 2.00000 240 -1.2217 2.00000 241 -1.1908 2.00000 242 -1.1685 2.00000 243 -1.1456 2.00000 244 -1.1447 2.00000 245 -1.1082 2.00000 246 -1.0972 2.00000 247 -1.0476 2.00000 248 -1.0429 2.00000 249 -1.0324 2.00000 250 -1.0275 2.00000 251 -0.9891 2.00000 252 -0.9857 2.00000 253 -0.9661 2.00000 254 -0.9326 2.00000 255 -0.9308 2.00000 256 -0.8956 2.00000 257 -0.8936 2.00000 258 -0.8803 2.00000 259 -0.8786 2.00000 260 -0.8645 2.00000 261 -0.8458 2.00000 262 -0.8306 2.00000 263 -0.8112 2.00000 264 -0.7828 2.00000 265 -0.7756 2.00000 266 -0.7548 2.00000 267 -0.7371 2.00000 268 -0.7177 2.00000 269 -0.6928 2.00000 270 -0.6879 2.00000 271 -0.6582 2.00000 272 -0.6479 2.00000 273 -0.6294 2.00000 274 -0.6022 2.00000 275 -0.5708 2.00000 276 -0.5490 2.00000 277 -0.5452 2.00000 278 -0.4829 2.00000 279 -0.3349 2.00000 280 -0.3225 2.00000 281 5.2286 0.00000 282 5.4121 0.00000 283 5.4381 0.00000 284 6.0219 0.00000 285 6.5990 0.00000 286 6.6661 0.00000 287 6.8860 0.00000 288 6.9262 0.00000 289 6.9936 0.00000 290 7.0834 0.00000 291 7.1514 0.00000 292 7.1556 0.00000 293 7.3151 0.00000 294 7.3477 0.00000 295 7.3817 0.00000 296 7.3936 0.00000 297 7.4014 0.00000 298 7.4381 0.00000 299 7.4516 0.00000 300 7.5433 0.00000 301 7.6226 0.00000 302 7.7236 0.00000 303 7.7565 0.00000 304 7.8103 0.00000 305 7.8367 0.00000 306 7.8522 0.00000 307 7.8920 0.00000 308 7.8986 0.00000 309 7.9084 0.00000 310 7.9954 0.00000 311 8.0090 0.00000 312 8.0246 0.00000 313 8.0717 0.00000 314 8.0788 0.00000 315 8.1057 0.00000 316 8.1118 0.00000 317 8.1684 0.00000 318 8.1710 0.00000 319 8.1900 0.00000 320 8.2792 0.00000 321 8.2831 0.00000 322 8.3079 0.00000 323 8.4045 0.00000 324 8.4323 0.00000 325 8.4416 0.00000 326 8.5031 0.00000 327 8.5302 0.00000 328 8.5442 0.00000 329 8.5626 0.00000 330 8.6094 0.00000 331 8.6813 0.00000 332 8.7194 0.00000 333 8.7236 0.00000 334 8.7610 0.00000 335 8.7684 0.00000 336 8.7863 0.00000 337 8.8026 0.00000 338 8.8157 0.00000 339 8.8165 0.00000 340 8.8621 0.00000 341 8.9151 0.00000 342 8.9522 0.00000 343 8.9696 0.00000 344 9.0391 0.00000 345 9.0712 0.00000 346 9.0784 0.00000 347 9.0906 0.00000 348 9.1778 0.00000 349 9.1946 0.00000 350 9.2060 0.00000 351 9.2561 0.00000 352 9.2625 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9338 2.00000 2 -27.9338 2.00000 3 -27.6476 2.00000 4 -27.6475 2.00000 5 -27.5319 2.00000 6 -27.5318 2.00000 7 -27.5265 2.00000 8 -27.5264 2.00000 9 -23.4428 2.00000 10 -23.4333 2.00000 11 -23.3740 2.00000 12 -23.3708 2.00000 13 -23.1268 2.00000 14 -23.1211 2.00000 15 -23.0661 2.00000 16 -23.0614 2.00000 17 -19.9379 2.00000 18 -19.8980 2.00000 19 -19.8785 2.00000 20 -19.8245 2.00000 21 -19.7738 2.00000 22 -19.7700 2.00000 23 -19.7336 2.00000 24 -19.7331 2.00000 25 -19.6730 2.00000 26 -19.6611 2.00000 27 -19.6454 2.00000 28 -19.6442 2.00000 29 -19.5748 2.00000 30 -19.5704 2.00000 31 -19.5400 2.00000 32 -19.5271 2.00000 33 -19.5260 2.00000 34 -19.5065 2.00000 35 -19.4820 2.00000 36 -19.4763 2.00000 37 -19.2804 2.00000 38 -19.2465 2.00000 39 -19.2009 2.00000 40 -19.2002 2.00000 41 -19.1965 2.00000 42 -19.1789 2.00000 43 -19.1774 2.00000 44 -19.1726 2.00000 45 -19.1483 2.00000 46 -19.1482 2.00000 47 -19.0917 2.00000 48 -19.0826 2.00000 49 -19.0784 2.00000 50 -19.0341 2.00000 51 -18.9718 2.00000 52 -18.9367 2.00000 53 -18.9330 2.00000 54 -18.9251 2.00000 55 -18.8829 2.00000 56 -18.8686 2.00000 57 -18.8679 2.00000 58 -18.8679 2.00000 59 -18.8201 2.00000 60 -18.8011 2.00000 61 -18.7648 2.00000 62 -18.7429 2.00000 63 -13.3932 2.00000 64 -13.3926 2.00000 65 -12.8273 2.00000 66 -12.8216 2.00000 67 -12.7789 2.00000 68 -12.7774 2.00000 69 -12.6782 2.00000 70 -12.6737 2.00000 71 -11.4546 2.00000 72 -11.4539 2.00000 73 -11.4394 2.00000 74 -11.4373 2.00000 75 -11.4120 2.00000 76 -11.4114 2.00000 77 -11.1846 2.00000 78 -11.1820 2.00000 79 -11.1598 2.00000 80 -11.1544 2.00000 81 -11.1447 2.00000 82 -11.1446 2.00000 83 -11.1131 2.00000 84 -11.1023 2.00000 85 -11.0850 2.00000 86 -11.0783 2.00000 87 -11.0507 2.00000 88 -11.0470 2.00000 89 -11.0308 2.00000 90 -11.0256 2.00000 91 -11.0245 2.00000 92 -11.0243 2.00000 93 -11.0132 2.00000 94 -11.0098 2.00000 95 -9.4020 2.00000 96 -9.2102 2.00000 97 -9.1971 2.00000 98 -9.1014 2.00000 99 -9.0117 2.00000 100 -8.8966 2.00000 101 -8.8909 2.00000 102 -8.7279 2.00000 103 -7.9553 2.00000 104 -7.8871 2.00000 105 -7.8869 2.00000 106 -7.7040 2.00000 107 -7.6989 2.00000 108 -7.6752 2.00000 109 -7.6221 2.00000 110 -7.5927 2.00000 111 -7.5733 2.00000 112 -7.4946 2.00000 113 -7.4871 2.00000 114 -7.4511 2.00000 115 -7.4326 2.00000 116 -7.4055 2.00000 117 -7.3786 2.00000 118 -7.3373 2.00000 119 -7.3168 2.00000 120 -7.2841 2.00000 121 -7.2604 2.00000 122 -7.1812 2.00000 123 -7.1640 2.00000 124 -7.0918 2.00000 125 -7.0543 2.00000 126 -6.9377 2.00000 127 -6.8874 2.00000 128 -6.8811 2.00000 129 -6.7443 2.00000 130 -6.7253 2.00000 131 -6.6931 2.00000 132 -6.6424 2.00000 133 -6.5689 2.00000 134 -6.5551 2.00000 135 -6.5315 2.00000 136 -6.4885 2.00000 137 -6.3697 2.00000 138 -6.3235 2.00000 139 -6.2924 2.00000 140 -6.2658 2.00000 141 -6.2639 2.00000 142 -6.1460 2.00000 143 -6.1342 2.00000 144 -6.1174 2.00000 145 -5.9359 2.00000 146 -5.9217 2.00000 147 -5.7284 2.00000 148 -5.6919 2.00000 149 -5.3469 2.00000 150 -5.2587 2.00000 151 -5.1693 2.00000 152 -5.1362 2.00000 153 -4.9629 2.00000 154 -4.8815 2.00000 155 -4.8100 2.00000 156 -4.8014 2.00000 157 -4.7928 2.00000 158 -4.6455 2.00000 159 -4.5916 2.00000 160 -4.5666 2.00000 161 -4.5208 2.00000 162 -4.5056 2.00000 163 -4.4320 2.00000 164 -4.3485 2.00000 165 -4.2912 2.00000 166 -4.2538 2.00000 167 -4.2125 2.00000 168 -4.1914 2.00000 169 -3.8020 2.00000 170 -3.7854 2.00000 171 -3.7583 2.00000 172 -3.6276 2.00000 173 -3.5883 2.00000 174 -3.5515 2.00000 175 -3.4659 2.00000 176 -3.4305 2.00000 177 -3.4033 2.00000 178 -3.3433 2.00000 179 -3.3395 2.00000 180 -3.3129 2.00000 181 -3.3085 2.00000 182 -3.2416 2.00000 183 -3.2013 2.00000 184 -3.2002 2.00000 185 -3.1748 2.00000 186 -3.1674 2.00000 187 -3.1419 2.00000 188 -3.1346 2.00000 189 -3.1065 2.00000 190 -3.0850 2.00000 191 -3.0646 2.00000 192 -3.0436 2.00000 193 -3.0072 2.00000 194 -2.9580 2.00000 195 -2.9356 2.00000 196 -2.8978 2.00000 197 -2.8916 2.00000 198 -2.8558 2.00000 199 -2.7937 2.00000 200 -2.7721 2.00000 201 -2.7211 2.00000 202 -2.6509 2.00000 203 -2.6232 2.00000 204 -2.6039 2.00000 205 -2.6022 2.00000 206 -2.5973 2.00000 207 -2.5339 2.00000 208 -2.5190 2.00000 209 -2.3977 2.00000 210 -2.3818 2.00000 211 -2.2906 2.00000 212 -2.2384 2.00000 213 -2.2355 2.00000 214 -2.2049 2.00000 215 -2.1852 2.00000 216 -2.1820 2.00000 217 -2.1311 2.00000 218 -2.0334 2.00000 219 -2.0112 2.00000 220 -1.9675 2.00000 221 -1.9417 2.00000 222 -1.9305 2.00000 223 -1.8632 2.00000 224 -1.7850 2.00000 225 -1.7606 2.00000 226 -1.7535 2.00000 227 -1.7365 2.00000 228 -1.7259 2.00000 229 -1.5511 2.00000 230 -1.5506 2.00000 231 -1.5085 2.00000 232 -1.5061 2.00000 233 -1.4943 2.00000 234 -1.4563 2.00000 235 -1.4086 2.00000 236 -1.3897 2.00000 237 -1.2984 2.00000 238 -1.2911 2.00000 239 -1.2604 2.00000 240 -1.1887 2.00000 241 -1.1699 2.00000 242 -1.1514 2.00000 243 -1.1445 2.00000 244 -1.1397 2.00000 245 -1.1272 2.00000 246 -1.0924 2.00000 247 -1.0621 2.00000 248 -1.0354 2.00000 249 -1.0339 2.00000 250 -1.0303 2.00000 251 -0.9836 2.00000 252 -0.9533 2.00000 253 -0.9477 2.00000 254 -0.9442 2.00000 255 -0.9244 2.00000 256 -0.9030 2.00000 257 -0.8940 2.00000 258 -0.8929 2.00000 259 -0.8788 2.00000 260 -0.8673 2.00000 261 -0.8646 2.00000 262 -0.8447 2.00000 263 -0.8283 2.00000 264 -0.8067 2.00000 265 -0.7948 2.00000 266 -0.7642 2.00000 267 -0.7440 2.00000 268 -0.7430 2.00000 269 -0.7126 2.00000 270 -0.6965 2.00000 271 -0.6913 2.00000 272 -0.6361 2.00000 273 -0.6304 2.00000 274 -0.6156 2.00000 275 -0.5593 2.00000 276 -0.5539 2.00000 277 -0.5361 2.00000 278 -0.5296 2.00000 279 -0.3344 2.00000 280 -0.3095 2.00000 281 5.2691 0.00000 282 5.4568 0.00000 283 6.2387 0.00000 284 6.2607 0.00000 285 6.3543 0.00000 286 6.4522 0.00000 287 6.6562 0.00000 288 6.8070 0.00000 289 6.8217 0.00000 290 6.8856 0.00000 291 7.0329 0.00000 292 7.0985 0.00000 293 7.1272 0.00000 294 7.1572 0.00000 295 7.2936 0.00000 296 7.3160 0.00000 297 7.3259 0.00000 298 7.3534 0.00000 299 7.3837 0.00000 300 7.6249 0.00000 301 7.6251 0.00000 302 7.6440 0.00000 303 7.7421 0.00000 304 7.7715 0.00000 305 7.7897 0.00000 306 7.8544 0.00000 307 7.8848 0.00000 308 7.9645 0.00000 309 7.9744 0.00000 310 8.0431 0.00000 311 8.0776 0.00000 312 8.0796 0.00000 313 8.0923 0.00000 314 8.1075 0.00000 315 8.1314 0.00000 316 8.2152 0.00000 317 8.2561 0.00000 318 8.2587 0.00000 319 8.2855 0.00000 320 8.2950 0.00000 321 8.3622 0.00000 322 8.4250 0.00000 323 8.4418 0.00000 324 8.4605 0.00000 325 8.4996 0.00000 326 8.5024 0.00000 327 8.5496 0.00000 328 8.5967 0.00000 329 8.6065 0.00000 330 8.6173 0.00000 331 8.6296 0.00000 332 8.7881 0.00000 333 8.7915 0.00000 334 8.8109 0.00000 335 8.8122 0.00000 336 8.8279 0.00000 337 8.8690 0.00000 338 8.9009 0.00000 339 8.9068 0.00000 340 8.9269 0.00000 341 8.9372 0.00000 342 8.9878 0.00000 343 8.9915 0.00000 344 9.0046 0.00000 345 9.0860 0.00000 346 9.1238 0.00000 347 9.1289 0.00000 348 9.1381 0.00000 349 9.1424 0.00000 350 9.1468 0.00000 351 9.2543 0.00000 352 9.2833 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9338 2.00000 2 -27.9338 2.00000 3 -27.6476 2.00000 4 -27.6476 2.00000 5 -27.5319 2.00000 6 -27.5319 2.00000 7 -27.5265 2.00000 8 -27.5265 2.00000 9 -23.4421 2.00000 10 -23.4341 2.00000 11 -23.3750 2.00000 12 -23.3699 2.00000 13 -23.1273 2.00000 14 -23.1207 2.00000 15 -23.0657 2.00000 16 -23.0619 2.00000 17 -19.9376 2.00000 18 -19.8986 2.00000 19 -19.8786 2.00000 20 -19.8252 2.00000 21 -19.7715 2.00000 22 -19.7683 2.00000 23 -19.7359 2.00000 24 -19.7357 2.00000 25 -19.6691 2.00000 26 -19.6613 2.00000 27 -19.6470 2.00000 28 -19.6469 2.00000 29 -19.5727 2.00000 30 -19.5718 2.00000 31 -19.5411 2.00000 32 -19.5273 2.00000 33 -19.5232 2.00000 34 -19.5100 2.00000 35 -19.4793 2.00000 36 -19.4774 2.00000 37 -19.2777 2.00000 38 -19.2490 2.00000 39 -19.2053 2.00000 40 -19.2001 2.00000 41 -19.1953 2.00000 42 -19.1795 2.00000 43 -19.1756 2.00000 44 -19.1748 2.00000 45 -19.1484 2.00000 46 -19.1480 2.00000 47 -19.0882 2.00000 48 -19.0832 2.00000 49 -19.0721 2.00000 50 -19.0404 2.00000 51 -18.9729 2.00000 52 -18.9369 2.00000 53 -18.9321 2.00000 54 -18.9255 2.00000 55 -18.8835 2.00000 56 -18.8694 2.00000 57 -18.8679 2.00000 58 -18.8663 2.00000 59 -18.8202 2.00000 60 -18.8013 2.00000 61 -18.7650 2.00000 62 -18.7429 2.00000 63 -13.3930 2.00000 64 -13.3927 2.00000 65 -12.8246 2.00000 66 -12.8246 2.00000 67 -12.7783 2.00000 68 -12.7779 2.00000 69 -12.6758 2.00000 70 -12.6757 2.00000 71 -11.4546 2.00000 72 -11.4542 2.00000 73 -11.4387 2.00000 74 -11.4379 2.00000 75 -11.4118 2.00000 76 -11.4115 2.00000 77 -11.1834 2.00000 78 -11.1834 2.00000 79 -11.1585 2.00000 80 -11.1579 2.00000 81 -11.1439 2.00000 82 -11.1434 2.00000 83 -11.1084 2.00000 84 -11.1083 2.00000 85 -11.0811 2.00000 86 -11.0810 2.00000 87 -11.0488 2.00000 88 -11.0487 2.00000 89 -11.0287 2.00000 90 -11.0284 2.00000 91 -11.0244 2.00000 92 -11.0242 2.00000 93 -11.0114 2.00000 94 -11.0113 2.00000 95 -9.4018 2.00000 96 -9.2100 2.00000 97 -9.1952 2.00000 98 -9.0960 2.00000 99 -9.0132 2.00000 100 -8.9055 2.00000 101 -8.8916 2.00000 102 -8.7246 2.00000 103 -7.9545 2.00000 104 -7.8901 2.00000 105 -7.8851 2.00000 106 -7.7067 2.00000 107 -7.7055 2.00000 108 -7.6489 2.00000 109 -7.6294 2.00000 110 -7.5936 2.00000 111 -7.5667 2.00000 112 -7.5522 2.00000 113 -7.4957 2.00000 114 -7.4282 2.00000 115 -7.4024 2.00000 116 -7.3807 2.00000 117 -7.3718 2.00000 118 -7.3632 2.00000 119 -7.3053 2.00000 120 -7.2816 2.00000 121 -7.2592 2.00000 122 -7.1939 2.00000 123 -7.1705 2.00000 124 -7.0907 2.00000 125 -7.0609 2.00000 126 -6.9315 2.00000 127 -6.8901 2.00000 128 -6.8770 2.00000 129 -6.7507 2.00000 130 -6.7189 2.00000 131 -6.6983 2.00000 132 -6.6650 2.00000 133 -6.5643 2.00000 134 -6.5468 2.00000 135 -6.5222 2.00000 136 -6.5126 2.00000 137 -6.3535 2.00000 138 -6.2973 2.00000 139 -6.2899 2.00000 140 -6.2815 2.00000 141 -6.2627 2.00000 142 -6.1406 2.00000 143 -6.1360 2.00000 144 -6.1312 2.00000 145 -5.9339 2.00000 146 -5.9227 2.00000 147 -5.7179 2.00000 148 -5.7028 2.00000 149 -5.3199 2.00000 150 -5.2693 2.00000 151 -5.1668 2.00000 152 -5.1648 2.00000 153 -4.9232 2.00000 154 -4.9173 2.00000 155 -4.8279 2.00000 156 -4.7922 2.00000 157 -4.7343 2.00000 158 -4.7096 2.00000 159 -4.5628 2.00000 160 -4.5370 2.00000 161 -4.5366 2.00000 162 -4.5116 2.00000 163 -4.4096 2.00000 164 -4.3982 2.00000 165 -4.2882 2.00000 166 -4.2618 2.00000 167 -4.2166 2.00000 168 -4.1871 2.00000 169 -3.8107 2.00000 170 -3.7876 2.00000 171 -3.7466 2.00000 172 -3.6123 2.00000 173 -3.5769 2.00000 174 -3.5751 2.00000 175 -3.4810 2.00000 176 -3.4152 2.00000 177 -3.3781 2.00000 178 -3.3438 2.00000 179 -3.3357 2.00000 180 -3.3328 2.00000 181 -3.3191 2.00000 182 -3.2240 2.00000 183 -3.2152 2.00000 184 -3.2093 2.00000 185 -3.1783 2.00000 186 -3.1683 2.00000 187 -3.1514 2.00000 188 -3.1147 2.00000 189 -3.0993 2.00000 190 -3.0817 2.00000 191 -3.0610 2.00000 192 -3.0293 2.00000 193 -3.0192 2.00000 194 -2.9424 2.00000 195 -2.9230 2.00000 196 -2.9133 2.00000 197 -2.8759 2.00000 198 -2.8407 2.00000 199 -2.7836 2.00000 200 -2.7742 2.00000 201 -2.7214 2.00000 202 -2.7128 2.00000 203 -2.6267 2.00000 204 -2.6218 2.00000 205 -2.5943 2.00000 206 -2.5691 2.00000 207 -2.5372 2.00000 208 -2.5320 2.00000 209 -2.3889 2.00000 210 -2.3587 2.00000 211 -2.2757 2.00000 212 -2.2582 2.00000 213 -2.2211 2.00000 214 -2.2210 2.00000 215 -2.1824 2.00000 216 -2.1624 2.00000 217 -2.1541 2.00000 218 -2.0474 2.00000 219 -2.0172 2.00000 220 -1.9669 2.00000 221 -1.9487 2.00000 222 -1.9109 2.00000 223 -1.8707 2.00000 224 -1.7828 2.00000 225 -1.7644 2.00000 226 -1.7528 2.00000 227 -1.7488 2.00000 228 -1.7372 2.00000 229 -1.5524 2.00000 230 -1.5456 2.00000 231 -1.5163 2.00000 232 -1.4994 2.00000 233 -1.4657 2.00000 234 -1.4577 2.00000 235 -1.4139 2.00000 236 -1.3813 2.00000 237 -1.3057 2.00000 238 -1.2974 2.00000 239 -1.2608 2.00000 240 -1.1896 2.00000 241 -1.1630 2.00000 242 -1.1556 2.00000 243 -1.1466 2.00000 244 -1.1441 2.00000 245 -1.1120 2.00000 246 -1.1009 2.00000 247 -1.0745 2.00000 248 -1.0310 2.00000 249 -1.0204 2.00000 250 -0.9997 2.00000 251 -0.9980 2.00000 252 -0.9771 2.00000 253 -0.9614 2.00000 254 -0.9569 2.00000 255 -0.9441 2.00000 256 -0.9151 2.00000 257 -0.8859 2.00000 258 -0.8740 2.00000 259 -0.8683 2.00000 260 -0.8545 2.00000 261 -0.8511 2.00000 262 -0.8226 2.00000 263 -0.8048 2.00000 264 -0.7964 2.00000 265 -0.7931 2.00000 266 -0.7805 2.00000 267 -0.7624 2.00000 268 -0.7570 2.00000 269 -0.7074 2.00000 270 -0.6943 2.00000 271 -0.6813 2.00000 272 -0.6647 2.00000 273 -0.6241 2.00000 274 -0.6200 2.00000 275 -0.5931 2.00000 276 -0.5550 2.00000 277 -0.5453 2.00000 278 -0.4782 2.00000 279 -0.3348 2.00000 280 -0.3261 2.00000 281 5.4392 0.00000 282 5.6793 0.00000 283 5.8270 0.00000 284 5.9031 0.00000 285 6.4198 0.00000 286 6.5051 0.00000 287 6.6285 0.00000 288 6.7851 0.00000 289 6.8044 0.00000 290 6.9233 0.00000 291 7.0983 0.00000 292 7.1126 0.00000 293 7.2091 0.00000 294 7.2709 0.00000 295 7.3313 0.00000 296 7.3435 0.00000 297 7.3800 0.00000 298 7.4758 0.00000 299 7.5365 0.00000 300 7.5413 0.00000 301 7.6010 0.00000 302 7.6409 0.00000 303 7.6564 0.00000 304 7.7911 0.00000 305 7.8370 0.00000 306 7.8533 0.00000 307 7.9251 0.00000 308 7.9274 0.00000 309 7.9522 0.00000 310 7.9787 0.00000 311 8.0497 0.00000 312 8.0663 0.00000 313 8.0816 0.00000 314 8.1277 0.00000 315 8.1553 0.00000 316 8.2031 0.00000 317 8.2314 0.00000 318 8.2434 0.00000 319 8.2686 0.00000 320 8.2761 0.00000 321 8.3944 0.00000 322 8.4074 0.00000 323 8.4193 0.00000 324 8.4576 0.00000 325 8.5085 0.00000 326 8.5132 0.00000 327 8.5276 0.00000 328 8.5586 0.00000 329 8.5855 0.00000 330 8.6044 0.00000 331 8.6601 0.00000 332 8.6605 0.00000 333 8.6774 0.00000 334 8.7445 0.00000 335 8.7933 0.00000 336 8.8239 0.00000 337 8.8269 0.00000 338 8.8444 0.00000 339 8.8892 0.00000 340 8.9352 0.00000 341 8.9556 0.00000 342 9.0143 0.00000 343 9.0862 0.00000 344 9.0947 0.00000 345 9.1161 0.00000 346 9.1393 0.00000 347 9.1656 0.00000 348 9.1891 0.00000 349 9.1941 0.00000 350 9.2127 0.00000 351 9.2278 0.00000 352 9.3182 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9338 2.00000 2 -27.9338 2.00000 3 -27.6476 2.00000 4 -27.6476 2.00000 5 -27.5319 2.00000 6 -27.5319 2.00000 7 -27.5265 2.00000 8 -27.5264 2.00000 9 -23.4413 2.00000 10 -23.4349 2.00000 11 -23.3759 2.00000 12 -23.3691 2.00000 13 -23.1278 2.00000 14 -23.1202 2.00000 15 -23.0652 2.00000 16 -23.0625 2.00000 17 -19.9380 2.00000 18 -19.8980 2.00000 19 -19.8792 2.00000 20 -19.8232 2.00000 21 -19.7698 2.00000 22 -19.7694 2.00000 23 -19.7414 2.00000 24 -19.7345 2.00000 25 -19.6643 2.00000 26 -19.6614 2.00000 27 -19.6482 2.00000 28 -19.6482 2.00000 29 -19.5727 2.00000 30 -19.5722 2.00000 31 -19.5423 2.00000 32 -19.5240 2.00000 33 -19.5224 2.00000 34 -19.5142 2.00000 35 -19.4798 2.00000 36 -19.4755 2.00000 37 -19.2746 2.00000 38 -19.2506 2.00000 39 -19.2105 2.00000 40 -19.2030 2.00000 41 -19.1909 2.00000 42 -19.1799 2.00000 43 -19.1772 2.00000 44 -19.1735 2.00000 45 -19.1489 2.00000 46 -19.1477 2.00000 47 -19.0866 2.00000 48 -19.0781 2.00000 49 -19.0697 2.00000 50 -19.0454 2.00000 51 -18.9729 2.00000 52 -18.9370 2.00000 53 -18.9328 2.00000 54 -18.9259 2.00000 55 -18.8841 2.00000 56 -18.8702 2.00000 57 -18.8663 2.00000 58 -18.8659 2.00000 59 -18.8200 2.00000 60 -18.8015 2.00000 61 -18.7652 2.00000 62 -18.7428 2.00000 63 -13.3935 2.00000 64 -13.3923 2.00000 65 -12.8270 2.00000 66 -12.8221 2.00000 67 -12.7795 2.00000 68 -12.7765 2.00000 69 -12.6781 2.00000 70 -12.6735 2.00000 71 -11.4545 2.00000 72 -11.4543 2.00000 73 -11.4402 2.00000 74 -11.4364 2.00000 75 -11.4118 2.00000 76 -11.4116 2.00000 77 -11.1846 2.00000 78 -11.1820 2.00000 79 -11.1594 2.00000 80 -11.1553 2.00000 81 -11.1456 2.00000 82 -11.1442 2.00000 83 -11.1136 2.00000 84 -11.1018 2.00000 85 -11.0845 2.00000 86 -11.0793 2.00000 87 -11.0511 2.00000 88 -11.0465 2.00000 89 -11.0310 2.00000 90 -11.0252 2.00000 91 -11.0251 2.00000 92 -11.0240 2.00000 93 -11.0133 2.00000 94 -11.0096 2.00000 95 -9.4016 2.00000 96 -9.2086 2.00000 97 -9.1932 2.00000 98 -9.0881 2.00000 99 -9.0213 2.00000 100 -8.9053 2.00000 101 -8.8989 2.00000 102 -8.7203 2.00000 103 -7.9559 2.00000 104 -7.8900 2.00000 105 -7.8837 2.00000 106 -7.7178 2.00000 107 -7.6921 2.00000 108 -7.6550 2.00000 109 -7.6316 2.00000 110 -7.6039 2.00000 111 -7.5875 2.00000 112 -7.4955 2.00000 113 -7.4955 2.00000 114 -7.4436 2.00000 115 -7.4227 2.00000 116 -7.3857 2.00000 117 -7.3670 2.00000 118 -7.3152 2.00000 119 -7.3129 2.00000 120 -7.2759 2.00000 121 -7.2709 2.00000 122 -7.2184 2.00000 123 -7.1674 2.00000 124 -7.1026 2.00000 125 -7.0504 2.00000 126 -6.9234 2.00000 127 -6.8798 2.00000 128 -6.8663 2.00000 129 -6.7598 2.00000 130 -6.7523 2.00000 131 -6.6882 2.00000 132 -6.6219 2.00000 133 -6.6019 2.00000 134 -6.6015 2.00000 135 -6.5117 2.00000 136 -6.4820 2.00000 137 -6.3275 2.00000 138 -6.2953 2.00000 139 -6.2916 2.00000 140 -6.2852 2.00000 141 -6.2628 2.00000 142 -6.1638 2.00000 143 -6.1347 2.00000 144 -6.1161 2.00000 145 -5.9480 2.00000 146 -5.9056 2.00000 147 -5.7157 2.00000 148 -5.7109 2.00000 149 -5.3210 2.00000 150 -5.2143 2.00000 151 -5.2126 2.00000 152 -5.1636 2.00000 153 -4.9383 2.00000 154 -4.9128 2.00000 155 -4.8330 2.00000 156 -4.7838 2.00000 157 -4.7786 2.00000 158 -4.6428 2.00000 159 -4.5824 2.00000 160 -4.5293 2.00000 161 -4.5212 2.00000 162 -4.5209 2.00000 163 -4.4476 2.00000 164 -4.3888 2.00000 165 -4.2826 2.00000 166 -4.2691 2.00000 167 -4.2154 2.00000 168 -4.1926 2.00000 169 -3.8031 2.00000 170 -3.7873 2.00000 171 -3.7608 2.00000 172 -3.6057 2.00000 173 -3.6020 2.00000 174 -3.5439 2.00000 175 -3.4602 2.00000 176 -3.4009 2.00000 177 -3.3737 2.00000 178 -3.3692 2.00000 179 -3.3307 2.00000 180 -3.3269 2.00000 181 -3.3102 2.00000 182 -3.2567 2.00000 183 -3.2237 2.00000 184 -3.2023 2.00000 185 -3.1634 2.00000 186 -3.1557 2.00000 187 -3.1491 2.00000 188 -3.1158 2.00000 189 -3.0899 2.00000 190 -3.0762 2.00000 191 -3.0685 2.00000 192 -3.0284 2.00000 193 -3.0123 2.00000 194 -2.9546 2.00000 195 -2.9410 2.00000 196 -2.9407 2.00000 197 -2.8746 2.00000 198 -2.8156 2.00000 199 -2.7990 2.00000 200 -2.7631 2.00000 201 -2.7132 2.00000 202 -2.6969 2.00000 203 -2.6254 2.00000 204 -2.6200 2.00000 205 -2.6052 2.00000 206 -2.5564 2.00000 207 -2.5337 2.00000 208 -2.5259 2.00000 209 -2.4265 2.00000 210 -2.3436 2.00000 211 -2.2726 2.00000 212 -2.2494 2.00000 213 -2.2346 2.00000 214 -2.2136 2.00000 215 -2.1816 2.00000 216 -2.1585 2.00000 217 -2.1572 2.00000 218 -2.0575 2.00000 219 -2.0085 2.00000 220 -1.9739 2.00000 221 -1.9490 2.00000 222 -1.9207 2.00000 223 -1.8729 2.00000 224 -1.7774 2.00000 225 -1.7747 2.00000 226 -1.7611 2.00000 227 -1.7558 2.00000 228 -1.7374 2.00000 229 -1.5444 2.00000 230 -1.5434 2.00000 231 -1.5204 2.00000 232 -1.4971 2.00000 233 -1.4556 2.00000 234 -1.4511 2.00000 235 -1.4030 2.00000 236 -1.3819 2.00000 237 -1.3009 2.00000 238 -1.2911 2.00000 239 -1.2536 2.00000 240 -1.2214 2.00000 241 -1.1865 2.00000 242 -1.1825 2.00000 243 -1.1524 2.00000 244 -1.1351 2.00000 245 -1.1186 2.00000 246 -1.1149 2.00000 247 -1.0473 2.00000 248 -1.0458 2.00000 249 -1.0200 2.00000 250 -0.9966 2.00000 251 -0.9915 2.00000 252 -0.9595 2.00000 253 -0.9414 2.00000 254 -0.9237 2.00000 255 -0.9207 2.00000 256 -0.9039 2.00000 257 -0.8962 2.00000 258 -0.8960 2.00000 259 -0.8761 2.00000 260 -0.8549 2.00000 261 -0.8539 2.00000 262 -0.8322 2.00000 263 -0.8291 2.00000 264 -0.8029 2.00000 265 -0.7921 2.00000 266 -0.7766 2.00000 267 -0.7524 2.00000 268 -0.7264 2.00000 269 -0.7112 2.00000 270 -0.7024 2.00000 271 -0.6838 2.00000 272 -0.6433 2.00000 273 -0.6284 2.00000 274 -0.6227 2.00000 275 -0.6163 2.00000 276 -0.5799 2.00000 277 -0.5351 2.00000 278 -0.4773 2.00000 279 -0.3270 2.00000 280 -0.3238 2.00000 281 5.5314 0.00000 282 5.7039 0.00000 283 5.9593 0.00000 284 6.0208 0.00000 285 6.0827 0.00000 286 6.2263 0.00000 287 6.4247 0.00000 288 6.7220 0.00000 289 6.9988 0.00000 290 7.0296 0.00000 291 7.2034 0.00000 292 7.2216 0.00000 293 7.2448 0.00000 294 7.3265 0.00000 295 7.3500 0.00000 296 7.3776 0.00000 297 7.4098 0.00000 298 7.4155 0.00000 299 7.4702 0.00000 300 7.5995 0.00000 301 7.6106 0.00000 302 7.6768 0.00000 303 7.7808 0.00000 304 7.7966 0.00000 305 7.8048 0.00000 306 7.8557 0.00000 307 7.8843 0.00000 308 7.9047 0.00000 309 7.9448 0.00000 310 8.0108 0.00000 311 8.0174 0.00000 312 8.1054 0.00000 313 8.1102 0.00000 314 8.1449 0.00000 315 8.1670 0.00000 316 8.1740 0.00000 317 8.1856 0.00000 318 8.2552 0.00000 319 8.2793 0.00000 320 8.2840 0.00000 321 8.3332 0.00000 322 8.3647 0.00000 323 8.4028 0.00000 324 8.4206 0.00000 325 8.4449 0.00000 326 8.4691 0.00000 327 8.4924 0.00000 328 8.5680 0.00000 329 8.5825 0.00000 330 8.5968 0.00000 331 8.6468 0.00000 332 8.6578 0.00000 333 8.7248 0.00000 334 8.7622 0.00000 335 8.7987 0.00000 336 8.8180 0.00000 337 8.8344 0.00000 338 8.8858 0.00000 339 8.8865 0.00000 340 8.9166 0.00000 341 8.9370 0.00000 342 8.9487 0.00000 343 8.9662 0.00000 344 9.0950 0.00000 345 9.0991 0.00000 346 9.1506 0.00000 347 9.1991 0.00000 348 9.2698 0.00000 349 9.2788 0.00000 350 9.2929 0.00000 351 9.2983 0.00000 352 9.3196 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.727 0.164 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.164 -2.169 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.711 0.000 -0.000 -16.466 0.000 -0.000 -0.001 -0.001 0.000 -16.714 0.001 0.000 -16.469 0.001 -0.001 -0.002 -0.000 0.001 -16.714 -0.000 0.001 -16.469 0.000 0.000 -16.466 0.000 -0.000 -16.217 0.000 -0.000 -0.001 -0.001 0.000 -16.469 0.001 0.000 -16.220 0.001 -0.001 -0.002 -0.000 0.001 -16.469 -0.000 0.001 -16.220 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.019 -0.028 0.000 0.019 0.029 0.000 0.000 0.001 -0.001 0.001 -0.006 0.228 0.000 0.097 0.025 0.000 -0.084 -0.010 0.000 0.000 0.000 -0.001 -0.001 0.000 0.000 3.467 0.000 0.000 -1.434 0.000 0.000 0.037 0.011 0.000 0.000 0.000 -0.019 0.097 0.000 3.267 0.007 0.000 -1.275 0.005 0.000 0.000 0.036 -0.012 -0.006 -0.028 0.025 0.000 0.007 3.309 0.000 0.005 -1.306 0.000 0.000 -0.020 -0.009 -0.009 0.000 0.000 -1.434 0.000 0.000 1.412 0.000 0.000 -0.030 -0.009 0.000 0.000 0.000 0.019 -0.084 0.000 -1.275 0.005 0.000 1.292 -0.017 0.000 0.000 -0.029 0.013 0.006 0.029 -0.010 0.000 0.005 -1.306 0.000 -0.017 1.313 0.000 0.000 0.015 0.009 0.010 0.000 0.000 0.037 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.011 0.000 0.000 -0.009 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.000 0.000 0.036 -0.020 0.000 -0.029 0.015 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.012 -0.009 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.006 -0.009 0.000 0.006 0.010 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3004286 Edisp (eV): -12.77422 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.80311 1163.80311 1163.80311 Ewald -5499.60066 -8337.16465 -7274.21172 0.00000 -0.00000 369.24603 Hartree 5776.62548 3868.12282 4340.24881 0.00003 0.00006 245.74015 E(xc) -2510.01555 -2514.35974 -2510.97351 0.00014 0.00003 1.22304 Local -8576.14746 -4031.78757 -5357.99185 0.00168 -0.00008 -593.67637 n-local -688.45413 -697.15936 -688.39533 -0.01474 -0.00065 -2.01474 augment 157.63254 170.38062 155.83922 -0.00035 -0.00014 -0.45723 Kinetic 10190.87842 10393.97459 10186.11396 0.06444 0.00147 -20.75160 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.91955 -14.97788 -13.70606 -0.00000 0.00000 0.36359 ------------------------------------------------------------------------------------- Total 0.80220 0.83195 0.72663 0.00000 0.00000 -0.32713 in kB 0.86625 0.89838 0.78466 0.00000 0.00000 -0.35325 external pressure = 0.85 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1483.70 direct lattice vectors reciprocal lattice vectors 19.750737033 0.000000000 -0.066009699 0.050646206 -0.062654019 0.004543270 9.875368516 7.980334063 -0.033004849 0.000000000 0.125308037 0.000000000 -0.844681662 0.000000000 9.416109068 0.000355045 0.000000000 0.106232829 length of vectors 19.750847339 12.696839151 9.453919668 0.080692042 0.125308037 0.106233422 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.147E-04 0.466E+02 0.129E+03 0.156E-10 -.472E+02 0.662E+00 0.000E+00 0.542E+00 0.295E-02 0.457E-06 0.228E-03 0.130E+03 -.147E-04 -.466E+02 -.129E+03 -.134E-10 0.472E+02 -.662E+00 0.000E+00 -.542E+00 -.295E-02 -.457E-06 -.228E-03 -.134E+03 -.618E-05 0.586E+02 0.133E+03 0.531E-12 -.587E+02 0.496E+00 -.169E-20 0.533E-02 -.467E-02 -.189E-06 0.663E-04 0.134E+03 0.618E-05 -.586E+02 -.133E+03 0.232E-11 0.587E+02 -.496E+00 0.169E-20 -.533E-02 0.467E-02 0.189E-06 -.663E-04 -.389E+02 -.775E+02 -.652E+02 0.384E+02 0.769E+02 0.658E+02 0.446E+00 0.594E+00 -.468E+00 -.132E-03 -.311E-02 0.145E-02 0.389E+02 -.775E+02 0.652E+02 -.384E+02 0.769E+02 -.658E+02 -.446E+00 0.594E+00 0.468E+00 0.132E-03 -.311E-02 -.145E-02 0.389E+02 0.775E+02 0.652E+02 -.384E+02 -.769E+02 -.658E+02 -.446E+00 -.594E+00 0.468E+00 0.132E-03 0.311E-02 -.145E-02 -.389E+02 0.775E+02 -.652E+02 0.384E+02 -.769E+02 0.658E+02 0.446E+00 -.594E+00 -.468E+00 -.132E-03 0.311E-02 0.145E-02 -.686E-12 -.415E-13 -.220E-11 0.468E-12 -.150E-12 -.262E-12 -.126E-28 0.000E+00 0.000E+00 -.873E-12 -.355E-12 -.218E-11 -.181E-13 0.148E-12 0.166E-13 0.508E-12 0.108E-12 -.561E-13 -.394E-28 0.000E+00 0.000E+00 -.457E-12 0.236E-12 0.110E-11 -.806E-13 -.190E-14 -.274E-13 -.786E-12 -.160E-13 -.483E-12 -.205E-28 0.000E+00 0.000E+00 0.191E-12 -.612E-12 -.183E-11 -.535E-12 -.344E-12 0.189E-11 -.538E-12 0.331E-12 0.644E-12 0.631E-29 0.000E+00 0.000E+00 0.114E-11 0.426E-12 -.133E-11 -.120E+01 0.152E+01 0.193E+01 0.115E+01 -.145E+01 -.224E+01 0.571E-01 -.495E-01 0.288E+00 0.622E-04 -.156E-02 0.342E-03 0.120E+01 0.152E+01 -.193E+01 -.115E+01 -.145E+01 0.224E+01 -.571E-01 -.495E-01 -.288E+00 -.623E-04 -.156E-02 -.342E-03 0.120E+01 -.152E+01 -.193E+01 -.115E+01 0.145E+01 0.224E+01 -.571E-01 0.495E-01 -.288E+00 -.622E-04 0.156E-02 -.342E-03 -.120E+01 -.152E+01 0.193E+01 0.115E+01 0.145E+01 -.224E+01 0.571E-01 0.495E-01 0.288E+00 0.623E-04 0.156E-02 0.342E-03 -.550E+02 0.154E+01 -.319E+01 0.540E+02 -.318E+01 0.380E+01 0.107E+01 0.166E+01 -.622E+00 -.376E-02 -.381E-02 0.519E-03 0.550E+02 0.154E+01 0.319E+01 -.540E+02 -.318E+01 -.380E+01 -.107E+01 0.166E+01 0.622E+00 0.376E-02 -.381E-02 -.519E-03 0.550E+02 -.154E+01 0.319E+01 -.540E+02 0.318E+01 -.380E+01 -.107E+01 -.166E+01 0.622E+00 0.376E-02 0.381E-02 -.519E-03 -.550E+02 -.154E+01 -.319E+01 0.540E+02 0.318E+01 0.380E+01 0.107E+01 -.166E+01 -.622E+00 -.376E-02 0.381E-02 0.519E-03 0.493E+02 0.468E+01 0.109E+02 -.520E+02 -.324E+01 -.109E+02 0.262E+01 -.142E+01 0.462E-01 0.441E-02 -.407E-02 -.987E-03 -.493E+02 0.468E+01 -.109E+02 0.520E+02 -.324E+01 0.109E+02 -.262E+01 -.142E+01 -.462E-01 -.441E-02 -.407E-02 0.987E-03 -.493E+02 -.468E+01 -.109E+02 0.520E+02 0.324E+01 0.109E+02 -.262E+01 0.142E+01 -.462E-01 -.441E-02 0.407E-02 0.987E-03 0.493E+02 -.468E+01 0.109E+02 -.520E+02 0.324E+01 -.109E+02 0.262E+01 0.142E+01 0.462E-01 0.441E-02 0.407E-02 -.987E-03 0.123E+02 -.624E-05 -.515E+02 -.127E+02 -.447E-11 0.517E+02 0.356E+00 0.542E-19 -.252E+00 -.694E-02 -.479E-07 0.605E-03 -.123E+02 0.624E-05 0.515E+02 0.127E+02 0.504E-11 -.517E+02 -.356E+00 -.542E-19 0.252E+00 0.694E-02 0.479E-07 -.605E-03 0.336E+02 -.637E-05 0.707E+02 -.342E+02 -.693E-11 -.712E+02 0.614E+00 0.000E+00 0.546E+00 -.404E-02 -.351E-06 0.284E-02 -.336E+02 0.637E-05 -.707E+02 0.342E+02 0.792E-11 0.712E+02 -.614E+00 0.000E+00 -.546E+00 0.404E-02 0.351E-06 -.284E-02 0.161E+02 -.771E+02 0.297E+02 -.164E+02 0.773E+02 -.300E+02 0.312E+00 -.686E-01 0.289E+00 0.896E-04 -.159E-02 -.584E-04 -.161E+02 -.771E+02 -.297E+02 0.164E+02 0.773E+02 0.300E+02 -.312E+00 -.686E-01 -.289E+00 -.896E-04 -.159E-02 0.583E-04 -.161E+02 0.771E+02 -.297E+02 0.164E+02 -.773E+02 0.300E+02 -.312E+00 0.686E-01 -.289E+00 -.896E-04 0.159E-02 0.584E-04 0.161E+02 0.771E+02 0.297E+02 -.164E+02 -.773E+02 -.300E+02 0.312E+00 0.686E-01 0.289E+00 0.896E-04 0.159E-02 -.583E-04 0.238E+02 -.216E+03 0.975E+02 -.342E+02 0.251E+03 -.117E+03 0.104E+02 -.356E+02 0.195E+02 -.439E-03 -.430E-02 -.110E-02 -.238E+02 -.216E+03 -.975E+02 0.342E+02 0.251E+03 0.117E+03 -.104E+02 -.356E+02 -.195E+02 0.437E-03 -.430E-02 0.110E-02 -.238E+02 0.216E+03 -.975E+02 0.342E+02 -.251E+03 0.117E+03 -.104E+02 0.356E+02 -.195E+02 0.439E-03 0.430E-02 0.110E-02 0.238E+02 0.216E+03 0.975E+02 -.342E+02 -.251E+03 -.117E+03 0.104E+02 0.356E+02 0.195E+02 -.437E-03 0.430E-02 -.110E-02 0.910E+01 0.229E+03 0.110E+03 -.177E+02 -.265E+03 -.131E+03 0.868E+01 0.366E+02 0.215E+02 -.370E-02 -.343E-02 -.793E-03 -.910E+01 0.229E+03 -.110E+03 0.177E+02 -.265E+03 0.131E+03 -.868E+01 0.366E+02 -.215E+02 0.370E-02 -.343E-02 0.793E-03 -.910E+01 -.229E+03 -.110E+03 0.177E+02 0.265E+03 0.131E+03 -.868E+01 -.366E+02 -.215E+02 0.370E-02 0.343E-02 0.793E-03 0.910E+01 -.229E+03 0.110E+03 -.177E+02 0.265E+03 -.131E+03 0.868E+01 -.366E+02 0.215E+02 -.370E-02 0.343E-02 -.793E-03 0.351E+02 0.424E+01 -.233E+03 -.495E+02 -.464E+01 0.274E+03 0.144E+02 0.376E+00 -.413E+02 -.908E-03 -.370E-02 0.290E-04 -.351E+02 0.424E+01 0.233E+03 0.495E+02 -.464E+01 -.274E+03 -.144E+02 0.376E+00 0.413E+02 0.908E-03 -.370E-02 -.291E-04 -.351E+02 -.424E+01 0.233E+03 0.495E+02 0.464E+01 -.274E+03 -.144E+02 -.376E+00 0.413E+02 0.908E-03 0.370E-02 -.290E-04 0.351E+02 -.424E+01 -.233E+03 -.495E+02 0.464E+01 0.274E+03 0.144E+02 -.376E+00 -.413E+02 -.908E-03 0.370E-02 0.291E-04 -.116E+02 -.200E+03 0.108E+03 0.303E+01 0.234E+03 -.126E+03 0.860E+01 -.340E+02 0.181E+02 -.896E-03 -.433E-02 -.540E-03 0.116E+02 -.200E+03 -.108E+03 -.303E+01 0.234E+03 0.126E+03 -.860E+01 -.340E+02 -.181E+02 0.896E-03 -.433E-02 0.539E-03 0.116E+02 0.200E+03 -.108E+03 -.303E+01 -.234E+03 0.126E+03 -.860E+01 0.340E+02 -.181E+02 0.896E-03 0.433E-02 0.540E-03 -.116E+02 0.200E+03 0.108E+03 0.303E+01 -.234E+03 -.126E+03 0.860E+01 0.340E+02 0.181E+02 -.896E-03 0.433E-02 -.539E-03 0.137E+02 0.196E+03 0.106E+03 -.243E+02 -.228E+03 -.123E+03 0.106E+02 0.322E+02 0.172E+02 -.275E-02 -.288E-02 0.214E-05 -.137E+02 0.196E+03 -.106E+03 0.243E+02 -.228E+03 0.123E+03 -.106E+02 0.322E+02 -.172E+02 0.275E-02 -.288E-02 -.202E-05 -.137E+02 -.196E+03 -.106E+03 0.243E+02 0.228E+03 0.123E+03 -.106E+02 -.322E+02 -.172E+02 0.275E-02 0.288E-02 -.214E-05 0.137E+02 -.196E+03 0.106E+03 -.243E+02 0.228E+03 -.123E+03 0.106E+02 -.322E+02 0.172E+02 -.275E-02 0.288E-02 0.202E-05 0.263E+02 0.113E+01 -.222E+03 -.385E+02 -.317E+00 0.261E+03 0.123E+02 -.808E+00 -.394E+02 -.320E-02 -.470E-02 0.161E-02 -.263E+02 0.113E+01 0.222E+03 0.385E+02 -.317E+00 -.261E+03 -.123E+02 -.808E+00 0.394E+02 0.320E-02 -.470E-02 -.161E-02 -.263E+02 -.113E+01 0.222E+03 0.385E+02 0.317E+00 -.261E+03 -.123E+02 0.808E+00 0.394E+02 0.320E-02 0.470E-02 -.161E-02 0.263E+02 -.113E+01 -.222E+03 -.385E+02 0.317E+00 0.261E+03 0.123E+02 0.808E+00 -.394E+02 -.320E-02 0.470E-02 0.161E-02 -.247E+03 -.482E+02 -.112E+02 0.288E+03 0.547E+02 0.149E+02 -.404E+02 -.651E+01 -.362E+01 -.305E-03 -.896E-03 0.855E-03 0.247E+03 -.482E+02 0.112E+02 -.288E+03 0.547E+02 -.149E+02 0.404E+02 -.651E+01 0.362E+01 0.305E-03 -.897E-03 -.855E-03 0.247E+03 0.482E+02 0.112E+02 -.288E+03 -.547E+02 -.149E+02 0.404E+02 0.651E+01 0.362E+01 0.305E-03 0.896E-03 -.855E-03 -.247E+03 0.482E+02 -.112E+02 0.288E+03 -.547E+02 0.149E+02 -.404E+02 0.651E+01 -.362E+01 -.305E-03 0.897E-03 0.855E-03 -.276E+03 0.188E+02 -.586E+00 0.323E+03 -.202E+02 0.114E+01 -.474E+02 0.141E+01 -.589E+00 -.550E-02 -.160E-02 -.640E-03 0.276E+03 0.188E+02 0.586E+00 -.323E+03 -.202E+02 -.114E+01 0.474E+02 0.141E+01 0.589E+00 0.550E-02 -.160E-02 0.640E-03 0.276E+03 -.188E+02 0.586E+00 -.323E+03 0.202E+02 -.114E+01 0.474E+02 -.141E+01 0.589E+00 0.550E-02 0.160E-02 0.640E-03 -.276E+03 -.188E+02 -.586E+00 0.323E+03 0.202E+02 0.114E+01 -.474E+02 -.141E+01 -.589E+00 -.550E-02 0.160E-02 -.640E-03 -.621E+01 -.817E-06 -.117E+03 -.959E+01 0.241E-11 0.848E+02 0.158E+02 0.000E+00 0.320E+02 -.698E-02 -.422E-06 0.117E-02 0.621E+01 0.817E-06 0.117E+03 0.959E+01 -.195E-11 -.848E+02 -.158E+02 0.000E+00 -.320E+02 0.698E-02 0.422E-06 -.117E-02 -.456E+00 0.639E-05 -.102E+03 -.348E+01 0.404E-11 0.694E+02 0.394E+01 0.000E+00 0.330E+02 -.121E-02 0.177E-06 0.177E-02 0.456E+00 -.639E-05 0.102E+03 0.348E+01 -.493E-11 -.694E+02 -.394E+01 0.000E+00 -.330E+02 0.121E-02 -.177E-06 -.177E-02 0.218E+02 0.517E+02 -.498E+00 -.277E+02 -.190E+02 -.849E+01 0.587E+01 -.326E+02 0.903E+01 -.709E-03 0.697E-03 0.264E-02 -.218E+02 0.517E+02 0.498E+00 0.277E+02 -.190E+02 0.849E+01 -.587E+01 -.326E+02 -.903E+01 0.709E-03 0.696E-03 -.264E-02 -.218E+02 -.517E+02 0.498E+00 0.277E+02 0.190E+02 0.849E+01 -.587E+01 0.326E+02 -.903E+01 0.709E-03 -.697E-03 -.264E-02 0.218E+02 -.517E+02 -.498E+00 -.277E+02 0.190E+02 -.849E+01 0.587E+01 0.326E+02 0.903E+01 -.709E-03 -.696E-03 0.264E-02 0.194E+02 -.110E+03 0.136E+03 -.563E+02 0.104E+03 -.152E+03 0.369E+02 0.600E+01 0.159E+02 -.311E-02 -.303E-02 0.464E-02 -.194E+02 -.110E+03 -.136E+03 0.563E+02 0.104E+03 0.152E+03 -.369E+02 0.600E+01 -.159E+02 0.311E-02 -.303E-02 -.464E-02 -.194E+02 0.110E+03 -.136E+03 0.563E+02 -.104E+03 0.152E+03 -.369E+02 -.600E+01 -.159E+02 0.311E-02 0.303E-02 -.464E-02 0.194E+02 0.110E+03 0.136E+03 -.563E+02 -.104E+03 -.152E+03 0.369E+02 -.600E+01 0.159E+02 -.311E-02 0.303E-02 0.464E-02 0.244E+02 0.108E+03 0.966E+02 -.609E+02 -.959E+02 -.975E+02 0.365E+02 -.125E+02 0.897E+00 -.284E-02 -.242E-02 -.255E-02 -.244E+02 0.108E+03 -.966E+02 0.609E+02 -.959E+02 0.975E+02 -.365E+02 -.125E+02 -.897E+00 0.284E-02 -.242E-02 0.255E-02 -.244E+02 -.108E+03 -.966E+02 0.609E+02 0.959E+02 0.975E+02 -.365E+02 0.125E+02 -.897E+00 0.284E-02 0.242E-02 0.255E-02 0.244E+02 -.108E+03 0.966E+02 -.609E+02 0.959E+02 -.975E+02 0.365E+02 0.125E+02 0.897E+00 -.284E-02 0.242E-02 -.255E-02 -.207E+02 0.339E+02 -.266E+02 0.429E+02 -.123E+02 0.389E+02 -.222E+02 -.216E+02 -.123E+02 -.357E-02 -.239E-02 0.318E-03 0.207E+02 0.339E+02 0.266E+02 -.429E+02 -.123E+02 -.389E+02 0.222E+02 -.216E+02 0.123E+02 0.357E-02 -.239E-02 -.318E-03 0.207E+02 -.339E+02 0.266E+02 -.429E+02 0.123E+02 -.389E+02 0.222E+02 0.216E+02 0.123E+02 0.357E-02 0.239E-02 -.318E-03 -.207E+02 -.339E+02 -.266E+02 0.429E+02 0.123E+02 0.389E+02 -.222E+02 0.216E+02 -.123E+02 -.357E-02 0.239E-02 0.318E-03 0.305E+02 0.157E-04 -.516E+02 -.583E+02 0.437E-11 0.287E+02 0.278E+02 0.000E+00 0.229E+02 0.340E-02 0.335E-06 -.239E-02 -.305E+02 -.157E-04 0.516E+02 0.583E+02 -.426E-11 -.287E+02 -.278E+02 0.000E+00 -.229E+02 -.340E-02 -.335E-06 0.239E-02 -.738E+02 0.800E-06 -.330E+02 0.818E+02 -.402E-12 0.343E+02 -.797E+01 0.000E+00 -.114E+01 -.132E-02 -.952E-07 0.152E-03 0.738E+02 -.800E-06 0.330E+02 -.818E+02 0.480E-12 -.343E+02 0.797E+01 0.000E+00 0.114E+01 0.132E-02 0.952E-07 -.152E-03 0.287E+02 -.356E-06 -.933E+02 -.324E+02 0.324E-12 0.101E+03 0.367E+01 0.000E+00 -.764E+01 0.193E-03 0.304E-08 -.673E-03 -.287E+02 0.356E-06 0.933E+02 0.324E+02 -.249E-12 -.101E+03 -.367E+01 0.000E+00 0.764E+01 -.193E-03 -.304E-08 0.673E-03 -.531E+02 -.754E-06 -.373E+02 0.597E+02 0.791E-12 0.402E+02 -.670E+01 0.424E-21 -.286E+01 0.502E-03 0.483E-07 0.177E-03 0.531E+02 0.754E-06 0.373E+02 -.597E+02 -.958E-12 -.402E+02 0.670E+01 -.424E-21 0.286E+01 -.502E-03 -.483E-07 -.177E-03 0.484E+02 0.218E-05 -.878E+02 -.536E+02 0.176E-12 0.945E+02 0.519E+01 0.000E+00 -.664E+01 -.265E-03 -.758E-08 0.266E-03 -.484E+02 -.218E-05 0.878E+02 0.536E+02 -.309E-12 -.945E+02 -.519E+01 0.000E+00 0.664E+01 0.265E-03 0.758E-08 -.266E-03 -.355E+02 0.283E+02 -.484E+02 0.399E+02 -.304E+02 0.536E+02 -.436E+01 0.203E+01 -.517E+01 -.501E-03 0.420E-04 -.725E-04 0.355E+02 0.283E+02 0.484E+02 -.399E+02 -.304E+02 -.536E+02 0.436E+01 0.203E+01 0.517E+01 0.501E-03 0.421E-04 0.725E-04 0.355E+02 -.283E+02 0.484E+02 -.399E+02 0.304E+02 -.536E+02 0.436E+01 -.203E+01 0.517E+01 0.501E-03 -.420E-04 0.725E-04 -.355E+02 -.283E+02 -.484E+02 0.399E+02 0.304E+02 0.536E+02 -.436E+01 -.203E+01 -.517E+01 -.501E-03 -.421E-04 -.725E-04 0.386E+02 0.653E+02 0.220E+02 -.426E+02 -.715E+02 -.242E+02 0.401E+01 0.611E+01 0.213E+01 -.824E-03 -.390E-03 -.941E-04 -.386E+02 0.653E+02 -.220E+02 0.426E+02 -.715E+02 0.242E+02 -.401E+01 0.611E+01 -.213E+01 0.824E-03 -.389E-03 0.940E-04 -.386E+02 -.653E+02 -.220E+02 0.426E+02 0.715E+02 0.242E+02 -.401E+01 -.611E+01 -.213E+01 0.824E-03 0.390E-03 0.941E-04 0.386E+02 -.653E+02 0.220E+02 -.426E+02 0.715E+02 -.242E+02 0.401E+01 -.611E+01 0.213E+01 -.824E-03 0.389E-03 -.940E-04 -.619E+02 -.170E+02 0.480E+02 0.688E+02 0.163E+02 -.520E+02 -.685E+01 0.683E+00 0.405E+01 -.747E-04 -.600E-03 0.672E-05 0.619E+02 -.170E+02 -.480E+02 -.688E+02 0.163E+02 0.520E+02 0.685E+01 0.683E+00 -.405E+01 0.745E-04 -.600E-03 -.673E-05 0.619E+02 0.170E+02 -.480E+02 -.688E+02 -.163E+02 0.520E+02 0.685E+01 -.683E+00 -.405E+01 0.747E-04 0.600E-03 -.672E-05 -.619E+02 0.170E+02 0.480E+02 0.688E+02 -.163E+02 -.520E+02 -.685E+01 -.683E+00 0.405E+01 -.745E-04 0.600E-03 0.673E-05 -.243E+02 -.468E+02 -.247E+02 0.261E+02 0.505E+02 0.315E+02 -.181E+01 -.367E+01 -.677E+01 -.214E-03 -.548E-03 -.190E-04 0.243E+02 -.468E+02 0.247E+02 -.261E+02 0.505E+02 -.315E+02 0.181E+01 -.367E+01 0.677E+01 0.214E-03 -.548E-03 0.190E-04 0.243E+02 0.468E+02 0.247E+02 -.261E+02 -.505E+02 -.315E+02 0.181E+01 0.367E+01 0.677E+01 0.214E-03 0.548E-03 0.190E-04 -.243E+02 0.468E+02 -.247E+02 0.261E+02 -.505E+02 0.315E+02 -.181E+01 0.367E+01 -.677E+01 -.214E-03 0.548E-03 -.190E-04 -.493E+02 0.251E+02 0.649E+02 0.546E+02 -.251E+02 -.715E+02 -.526E+01 -.382E-01 0.653E+01 -.708E-03 -.385E-03 -.198E-03 0.493E+02 0.251E+02 -.649E+02 -.546E+02 -.251E+02 0.715E+02 0.526E+01 -.382E-01 -.653E+01 0.707E-03 -.385E-03 0.198E-03 0.493E+02 -.251E+02 -.649E+02 -.546E+02 0.251E+02 0.715E+02 0.526E+01 0.382E-01 -.653E+01 0.708E-03 0.385E-03 0.198E-03 -.493E+02 -.251E+02 0.649E+02 0.546E+02 0.251E+02 -.715E+02 -.526E+01 0.382E-01 0.653E+01 -.707E-03 0.385E-03 -.198E-03 -.328E+02 0.545E+02 -.238E+02 0.359E+02 -.590E+02 0.298E+02 -.303E+01 0.446E+01 -.603E+01 -.589E-03 -.406E-03 0.656E-04 0.328E+02 0.545E+02 0.238E+02 -.359E+02 -.590E+02 -.298E+02 0.303E+01 0.446E+01 0.603E+01 0.589E-03 -.406E-03 -.656E-04 0.328E+02 -.545E+02 0.238E+02 -.359E+02 0.590E+02 -.298E+02 0.303E+01 -.446E+01 0.603E+01 0.589E-03 0.406E-03 -.656E-04 -.328E+02 -.545E+02 -.238E+02 0.359E+02 0.590E+02 0.298E+02 -.303E+01 -.446E+01 -.603E+01 -.589E-03 0.406E-03 0.656E-04 -.419E+00 0.809E+02 -.364E+01 0.886E+00 -.886E+02 0.311E+01 -.478E+00 0.771E+01 0.513E+00 -.849E-03 -.401E-03 -.129E-03 0.419E+00 0.809E+02 0.364E+01 -.886E+00 -.886E+02 -.311E+01 0.478E+00 0.771E+01 -.513E+00 0.849E-03 -.401E-03 0.129E-03 0.419E+00 -.809E+02 0.364E+01 -.886E+00 0.886E+02 -.311E+01 0.478E+00 -.771E+01 -.513E+00 0.849E-03 0.401E-03 0.129E-03 -.419E+00 -.809E+02 -.364E+01 0.886E+00 0.886E+02 0.311E+01 -.478E+00 -.771E+01 0.513E+00 -.849E-03 0.401E-03 -.129E-03 0.445E+02 -.128E+02 0.218E+02 -.513E+02 0.147E+02 -.256E+02 0.669E+01 -.195E+01 0.379E+01 -.932E-03 -.433E-03 -.244E-03 -.445E+02 -.128E+02 -.218E+02 0.513E+02 0.147E+02 0.256E+02 -.669E+01 -.195E+01 -.379E+01 0.932E-03 -.433E-03 0.244E-03 -.445E+02 0.128E+02 -.218E+02 0.513E+02 -.147E+02 0.256E+02 -.669E+01 0.195E+01 -.379E+01 0.932E-03 0.433E-03 0.244E-03 0.445E+02 0.128E+02 0.218E+02 -.513E+02 -.147E+02 -.256E+02 0.669E+01 0.195E+01 0.379E+01 -.932E-03 0.433E-03 -.244E-03 -.597E+02 0.596E-05 0.148E+02 0.668E+02 0.696E-12 -.172E+02 -.704E+01 0.000E+00 0.236E+01 0.140E-03 0.751E-07 0.448E-04 0.597E+02 -.596E-05 -.148E+02 -.668E+02 -.653E-12 0.172E+02 0.704E+01 0.000E+00 -.236E+01 -.140E-03 -.751E-07 -.448E-04 0.131E+02 0.134E-05 -.795E+02 -.135E+02 0.106E-11 0.877E+02 0.458E+00 -.106E-21 -.811E+01 0.278E-03 0.409E-09 -.114E-03 -.131E+02 -.134E-05 0.795E+02 0.135E+02 -.238E-12 -.877E+02 -.458E+00 0.106E-21 0.811E+01 -.278E-03 -.409E-09 0.114E-03 ----------------------------------------------------------------------------------------------- 0.238E-10 0.255E-10 -.351E-09 -.480E-12 0.377E-13 0.568E-13 -.799E-14 -.178E-14 -.107E-13 -.273E-10 -.224E-10 -.777E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39484 0.00000 3.91756 0.010891 -0.000000 0.021487 5.51121 0.00000 5.43254 -0.010891 -0.000000 -0.021487 2.97875 0.00000 8.70705 0.010413 -0.000000 -0.006595 15.92730 0.00000 0.64305 -0.010413 -0.000000 0.006595 22.87441 4.96844 7.84579 0.017919 -0.022960 0.014524 15.78238 4.96844 1.43830 -0.017919 -0.022960 -0.014524 5.90701 3.01189 1.47130 -0.017919 0.022960 -0.014524 12.99904 3.01189 7.87880 0.017919 0.022960 0.014524 9.45303 0.00000 4.67505 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.51534 3.99017 4.69155 0.000000 -0.000000 0.000000 14.39071 3.99017 4.65855 0.000000 -0.000000 0.000000 19.56629 4.00397 2.25583 -0.003293 -0.006101 -0.020843 19.09050 4.00397 7.02826 0.003293 -0.006101 0.020843 9.21514 3.97636 7.06127 0.003293 0.006101 0.020843 9.69092 3.97636 2.28883 -0.003293 0.006101 -0.020843 21.21667 5.27231 4.77501 0.002509 0.006912 0.008365 17.44013 5.27231 4.50908 -0.002509 0.006912 -0.008365 7.56476 2.70803 4.54208 -0.002509 -0.006912 -0.008365 11.34130 2.70803 4.80802 0.002509 -0.006912 0.008365 16.97716 2.73075 9.24758 -0.027749 0.010430 0.001112 21.67963 2.73075 0.03651 0.027749 0.010430 -0.001112 11.80426 5.24959 0.06952 0.027749 -0.010430 -0.001112 7.10179 5.24959 9.28058 -0.027749 -0.010430 0.001112 3.92691 0.00000 2.51036 -0.024420 -0.000000 0.003783 14.97914 0.00000 6.83974 0.024420 -0.000000 -0.003783 2.23051 0.00000 5.61724 0.002635 -0.000000 0.024576 16.67555 0.00000 3.73286 -0.002635 -0.000000 -0.024576 23.28423 6.18471 1.23619 -0.013954 -0.000800 -0.001167 15.37257 6.18471 8.04790 0.013954 -0.000800 0.001167 5.49720 1.79562 8.08090 0.013954 0.000800 0.001167 13.40886 1.79562 1.26920 -0.013954 0.000800 -0.001167 20.35951 3.85843 8.60800 -0.020260 0.013061 -0.019946 18.29728 3.85843 0.67609 0.020260 0.013061 0.019946 8.42191 4.12191 0.70909 0.020260 -0.013061 0.019946 10.48414 4.12191 8.64101 -0.020260 -0.013061 -0.019946 20.80562 4.14072 3.91410 0.006197 0.005337 -0.001577 17.85117 4.14072 5.36999 -0.006197 0.005337 0.001577 7.97580 3.83962 5.40299 -0.006197 -0.005337 0.001577 10.93026 3.83962 3.94711 0.006197 -0.005337 -0.001577 20.63484 5.12285 6.12226 0.012157 -0.019541 0.017369 18.02195 5.12285 3.16183 -0.012157 -0.019541 -0.017369 8.14658 2.85749 3.19483 -0.012157 0.019541 -0.017369 10.75948 2.85749 6.15527 0.012157 0.019541 0.017369 20.77433 6.56642 4.15357 -0.017328 0.020421 -0.002555 17.88246 6.56642 5.13052 0.017328 0.020421 0.002555 8.00709 1.41391 5.16353 0.017328 -0.020421 0.002555 10.89897 1.41391 4.18657 -0.017328 -0.020421 -0.002555 20.31672 1.44025 8.86406 -0.033751 -0.014047 0.000121 18.34008 1.44025 0.42002 0.033751 -0.014047 -0.000121 8.46471 6.54008 0.45303 0.033751 0.014047 -0.000121 10.44135 6.54008 8.89707 -0.033751 0.014047 0.000121 21.15464 2.91571 1.42097 -0.030344 -0.013850 -0.019691 17.50215 2.91571 7.86312 0.030344 -0.013850 0.019691 7.62678 5.06463 7.89612 0.030344 0.013850 0.019691 11.27927 5.06463 1.45398 -0.030344 0.013850 -0.019691 22.70275 5.34493 4.87572 0.028727 -0.009408 0.039064 15.95404 5.34493 4.40837 -0.028727 -0.009408 -0.039064 6.07867 2.63540 4.44137 -0.028727 0.009408 -0.039064 12.82739 2.63540 4.90872 0.028727 0.009408 0.039064 3.39741 2.68197 0.10927 0.042962 -0.009984 -0.003291 15.50865 2.68197 9.24083 -0.042962 -0.009984 0.003291 25.38402 5.29836 9.20783 -0.042962 0.009984 0.003291 13.27277 5.29836 0.07626 0.042962 0.009984 -0.003291 0.74766 0.00000 1.94780 -0.055589 -0.000000 -0.052120 18.15840 0.00000 7.40230 0.055589 -0.000000 0.052120 9.98406 0.00000 6.62379 0.000798 -0.000000 0.025247 8.92199 0.00000 2.72631 -0.000798 -0.000000 -0.025247 3.56682 2.73512 6.04546 0.036455 0.035284 0.020416 15.33924 2.73512 3.30464 -0.036455 0.035284 -0.020416 25.21461 5.24522 3.27163 -0.036455 -0.035284 -0.020416 13.44218 5.24522 6.01246 0.036455 -0.035284 0.020416 20.27934 5.80373 1.50951 -0.048063 -0.012217 0.016994 18.37746 5.80373 7.77458 0.048063 -0.012217 -0.016994 8.50209 2.17661 7.80759 0.048063 0.012217 -0.016994 10.40397 2.17661 1.54251 -0.048063 0.012217 0.016994 19.78029 2.23294 6.19999 -0.052538 0.010274 -0.014480 18.87651 2.23294 3.08410 0.052538 0.010274 0.014480 9.00114 5.74739 3.11711 0.052538 -0.010274 0.014480 9.90492 5.74739 6.23299 -0.052538 -0.010274 -0.014480 3.62742 2.99941 3.14426 -0.024809 -0.005749 0.004069 15.27864 2.99941 6.20584 0.024809 -0.005749 -0.004069 25.15401 4.98092 6.17283 0.024809 0.005749 -0.004069 13.50278 4.98092 3.11126 -0.024809 0.005749 0.004069 12.20735 0.00000 7.94177 0.040940 -0.000000 0.007467 6.69870 0.00000 1.40833 -0.040940 -0.000000 -0.007467 1.71762 0.00000 2.10177 0.057799 -0.000000 0.028452 17.18844 0.00000 7.24833 -0.057799 -0.000000 -0.028452 0.33825 0.00000 2.82873 -0.044658 -0.000000 0.018457 18.56780 0.00000 6.52137 0.044658 -0.000000 -0.018457 10.89792 0.00000 7.03018 -0.011843 -0.000000 0.026330 8.00814 0.00000 2.31992 0.011843 -0.000000 -0.026330 9.38872 0.00000 7.39162 -0.000650 -0.000000 -0.009979 9.51733 0.00000 1.95848 0.000650 -0.000000 0.009979 4.18415 2.42386 6.77572 0.019460 0.011972 0.017125 14.72190 2.42386 2.57438 -0.019460 0.011972 -0.017125 24.59727 5.55648 2.54138 -0.019460 -0.011972 -0.017125 14.05952 5.55648 6.74271 0.019460 -0.011972 0.017125 3.05748 1.92661 5.77718 0.005144 -0.015196 0.005930 15.84857 1.92661 3.57292 -0.005144 -0.015196 -0.005930 25.72394 6.05372 3.53992 -0.005144 0.015196 -0.005930 12.93285 6.05372 5.74417 0.005144 0.015196 0.005930 21.13633 5.72272 1.02981 0.016662 -0.002768 0.011993 17.52046 5.72272 8.25428 -0.016662 -0.002768 -0.011993 7.64509 2.25761 8.28728 -0.016662 0.002768 -0.011993 11.26097 2.25761 1.06282 0.016662 0.002768 0.011993 20.52664 6.25824 2.35017 0.024746 0.011255 0.053568 18.13015 6.25824 6.93392 -0.024746 0.011255 -0.053568 8.25478 1.72210 6.96693 -0.024746 -0.011255 -0.053568 10.65127 1.72210 2.38317 0.024746 -0.011255 0.053568 20.41063 2.23083 5.45615 -0.010344 0.014693 -0.016854 18.24616 2.23083 3.82794 0.010344 0.014693 0.016854 8.37080 5.74950 3.86094 0.010344 -0.014693 0.016854 10.53526 5.74950 5.48916 -0.010344 -0.014693 -0.016854 20.17124 1.68913 6.92026 0.022235 -0.009380 0.002602 18.48556 1.68913 2.36383 -0.022235 -0.009380 -0.002602 8.61019 6.29121 2.39684 -0.022235 0.009380 -0.002602 10.29587 6.29121 6.95326 0.022235 0.009380 0.002602 3.68062 2.01416 3.07329 0.015450 -0.015163 -0.010300 15.22544 2.01416 6.27681 -0.015450 -0.015163 0.010300 25.10080 5.96618 6.24380 -0.015450 0.015163 0.010300 13.55599 5.96618 3.04029 0.015450 0.015163 -0.010300 22.54225 3.22900 2.60411 -0.011585 -0.021864 0.011073 16.11454 3.22900 6.67998 0.011585 -0.021864 -0.011073 6.23917 4.75133 6.71298 0.011585 0.021864 -0.011073 12.66688 4.75133 2.63712 -0.011585 0.021864 0.011073 13.15848 0.00000 7.65351 0.008449 -0.000000 0.002540 5.74758 0.00000 1.69659 -0.008449 -0.000000 -0.002540 12.17683 0.00000 8.92282 0.031416 -0.000000 0.003550 6.72922 0.00000 0.42728 -0.031416 -0.000000 -0.003550 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1539528854 eV energy without entropy= -689.1539528854 energy(sigma->0) = -689.15395289 d Force = 0.4229523E-02[ 0.298E-02, 0.548E-02] d Energy = 0.4422474E-02-0.193E-03 d Force =-0.5978918E+00[-0.597E+00,-0.599E+00] d Ewald =-0.2129285E+01 0.153E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3136588E-02 (-0.2754935E+00) number of electron 559.9999912 magnetization augmentation part 35.1140651 magnetization free energy = -0.676382872956E+03 energy without entropy= -0.676382872956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4321793E-02 (-0.5819908E-02) number of electron 559.9999912 magnetization augmentation part 35.1063269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9769 0.9769 free energy = -0.676387194749E+03 energy without entropy= -0.676387194749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5217546E-03 (-0.1534154E-03) number of electron 559.9999912 magnetization augmentation part 35.1032646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 1.0950 1.6140 free energy = -0.676386672994E+03 energy without entropy= -0.676386672994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1396730E-03 (-0.8358170E-04) number of electron 559.9999912 magnetization augmentation part 35.1034368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3533 2.0987 0.9806 0.9806 free energy = -0.676386533321E+03 energy without entropy= -0.676386533321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4568275E-05 (-0.1287203E-04) number of electron 559.9999912 magnetization augmentation part 35.1041171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3234 2.2710 1.1040 1.1040 0.8145 free energy = -0.676386528753E+03 energy without entropy= -0.676386528753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.5597321E-06 (-0.3921962E-05) number of electron 559.9999912 magnetization augmentation part 35.1041171 magnetization free energy = -0.676386528193E+03 energy without entropy= -0.676386528193E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2053 2 -35.2053 3 -34.9081 4 -34.9081 5 -34.7897 6 -34.7897 7 -34.7897 8 -34.7897 9 -38.8458 10 -38.9907 11 -38.8040 12 -38.8040 13 -38.8207 14 -38.8207 15 -38.8207 16 -38.8207 17 -94.9820 18 -94.9820 19 -94.9820 20 -94.9820 21 -94.6960 22 -94.6960 23 -94.6960 24 -94.6960 25 -93.7234 26 -93.7234 27 -93.2098 28 -93.2098 29 -93.0419 30 -93.0419 31 -93.0419 32 -93.0419 33 -74.2778 34 -74.2778 35 -74.2778 36 -74.2778 37 -74.5145 38 -74.5145 39 -74.5145 40 -74.5145 41 -74.4757 42 -74.4757 43 -74.4757 44 -74.4757 45 -74.6511 46 -74.6511 47 -74.6511 48 -74.6511 49 -74.4529 50 -74.4529 51 -74.4529 52 -74.4529 53 -74.3724 54 -74.3724 55 -74.3724 56 -74.3724 57 -74.5467 58 -74.5467 59 -74.5467 60 -74.5467 61 -74.0046 62 -74.0046 63 -74.0046 64 -74.0046 65 -75.0348 66 -75.0348 67 -74.6344 68 -74.6344 69 -74.9050 70 -74.9050 71 -74.9050 72 -74.9050 73 -74.7390 74 -74.7390 75 -74.7390 76 -74.7390 77 -75.1708 78 -75.1708 79 -75.1708 80 -75.1708 81 -74.9569 82 -74.9569 83 -74.9569 84 -74.9569 85 -74.9274 86 -74.9274 87 -38.5450 88 -38.5450 89 -38.9263 90 -38.9263 91 -37.7654 92 -37.7654 93 -38.7529 94 -38.7529 95 -38.0605 96 -38.0606 97 -38.0605 98 -38.0606 99 -38.3599 100 -38.3599 101 -38.3599 102 -38.3599 103 -38.1714 104 -38.1713 105 -38.1714 106 -38.1713 107 -38.3407 108 -38.3407 109 -38.3407 110 -38.3407 111 -38.8764 112 -38.8763 113 -38.8764 114 -38.8763 115 -38.6518 116 -38.6518 117 -38.6518 118 -38.6518 119 -38.4438 120 -38.4438 121 -38.4438 122 -38.4438 123 -38.2609 124 -38.2609 125 -38.2609 126 -38.2609 127 -38.4107 128 -38.4107 129 -38.5548 130 -38.5548 E-fermi : 0.0034 XC(G=0): -8.6843 alpha+bet : -7.9381 Fermi energy: 0.0033829744 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9315 2.00000 2 -27.9315 2.00000 3 -27.6500 2.00000 4 -27.6500 2.00000 5 -27.5272 2.00000 6 -27.5271 2.00000 7 -27.5217 2.00000 8 -27.5216 2.00000 9 -23.4393 2.00000 10 -23.4298 2.00000 11 -23.3697 2.00000 12 -23.3664 2.00000 13 -23.1305 2.00000 14 -23.1246 2.00000 15 -23.0698 2.00000 16 -23.0649 2.00000 17 -19.9317 2.00000 18 -19.8887 2.00000 19 -19.8819 2.00000 20 -19.8345 2.00000 21 -19.7748 2.00000 22 -19.7544 2.00000 23 -19.7351 2.00000 24 -19.7328 2.00000 25 -19.6985 2.00000 26 -19.6728 2.00000 27 -19.6460 2.00000 28 -19.6446 2.00000 29 -19.5558 2.00000 30 -19.5442 2.00000 31 -19.5430 2.00000 32 -19.5309 2.00000 33 -19.5193 2.00000 34 -19.5130 2.00000 35 -19.4778 2.00000 36 -19.4692 2.00000 37 -19.2830 2.00000 38 -19.2389 2.00000 39 -19.2011 2.00000 40 -19.1993 2.00000 41 -19.1940 2.00000 42 -19.1879 2.00000 43 -19.1725 2.00000 44 -19.1664 2.00000 45 -19.1580 2.00000 46 -19.1564 2.00000 47 -19.0804 2.00000 48 -19.0636 2.00000 49 -19.0576 2.00000 50 -19.0149 2.00000 51 -18.9856 2.00000 52 -18.9499 2.00000 53 -18.9415 2.00000 54 -18.9377 2.00000 55 -18.8841 2.00000 56 -18.8745 2.00000 57 -18.8704 2.00000 58 -18.8662 2.00000 59 -18.8195 2.00000 60 -18.8021 2.00000 61 -18.7629 2.00000 62 -18.7446 2.00000 63 -13.3916 2.00000 64 -13.3899 2.00000 65 -12.8288 2.00000 66 -12.8224 2.00000 67 -12.7907 2.00000 68 -12.7869 2.00000 69 -12.6784 2.00000 70 -12.6758 2.00000 71 -11.4512 2.00000 72 -11.4511 2.00000 73 -11.4364 2.00000 74 -11.4339 2.00000 75 -11.4059 2.00000 76 -11.4058 2.00000 77 -11.1876 2.00000 78 -11.1848 2.00000 79 -11.1610 2.00000 80 -11.1562 2.00000 81 -11.1464 2.00000 82 -11.1462 2.00000 83 -11.1082 2.00000 84 -11.0981 2.00000 85 -11.0810 2.00000 86 -11.0741 2.00000 87 -11.0462 2.00000 88 -11.0436 2.00000 89 -11.0272 2.00000 90 -11.0214 2.00000 91 -11.0199 2.00000 92 -11.0189 2.00000 93 -11.0082 2.00000 94 -11.0061 2.00000 95 -9.4471 2.00000 96 -9.2738 2.00000 97 -9.2452 2.00000 98 -9.0738 2.00000 99 -9.0704 2.00000 100 -8.8263 2.00000 101 -8.8259 2.00000 102 -8.6702 2.00000 103 -7.9953 2.00000 104 -7.8323 2.00000 105 -7.8129 2.00000 106 -7.7035 2.00000 107 -7.6923 2.00000 108 -7.6642 2.00000 109 -7.6232 2.00000 110 -7.5915 2.00000 111 -7.5744 2.00000 112 -7.4773 2.00000 113 -7.4693 2.00000 114 -7.4310 2.00000 115 -7.4118 2.00000 116 -7.4114 2.00000 117 -7.3696 2.00000 118 -7.3268 2.00000 119 -7.2872 2.00000 120 -7.2694 2.00000 121 -7.2606 2.00000 122 -7.2002 2.00000 123 -7.1678 2.00000 124 -7.0533 2.00000 125 -7.0124 2.00000 126 -6.9727 2.00000 127 -6.9635 2.00000 128 -6.8591 2.00000 129 -6.7701 2.00000 130 -6.7415 2.00000 131 -6.6458 2.00000 132 -6.6380 2.00000 133 -6.6219 2.00000 134 -6.5764 2.00000 135 -6.5566 2.00000 136 -6.4901 2.00000 137 -6.3683 2.00000 138 -6.3568 2.00000 139 -6.3416 2.00000 140 -6.2256 2.00000 141 -6.2182 2.00000 142 -6.1987 2.00000 143 -6.0805 2.00000 144 -6.0724 2.00000 145 -5.9354 2.00000 146 -5.9352 2.00000 147 -5.7345 2.00000 148 -5.6952 2.00000 149 -5.3386 2.00000 150 -5.2928 2.00000 151 -5.1740 2.00000 152 -5.1510 2.00000 153 -4.9372 2.00000 154 -4.9006 2.00000 155 -4.8817 2.00000 156 -4.8266 2.00000 157 -4.8108 2.00000 158 -4.6545 2.00000 159 -4.5721 2.00000 160 -4.5703 2.00000 161 -4.5416 2.00000 162 -4.4536 2.00000 163 -4.4306 2.00000 164 -4.3763 2.00000 165 -4.3207 2.00000 166 -4.2915 2.00000 167 -4.1252 2.00000 168 -4.1090 2.00000 169 -3.7982 2.00000 170 -3.7521 2.00000 171 -3.7369 2.00000 172 -3.6746 2.00000 173 -3.6326 2.00000 174 -3.5923 2.00000 175 -3.5234 2.00000 176 -3.4979 2.00000 177 -3.4479 2.00000 178 -3.4458 2.00000 179 -3.3931 2.00000 180 -3.3448 2.00000 181 -3.2668 2.00000 182 -3.2482 2.00000 183 -3.2396 2.00000 184 -3.2340 2.00000 185 -3.1858 2.00000 186 -3.1702 2.00000 187 -3.1570 2.00000 188 -3.1221 2.00000 189 -3.1196 2.00000 190 -3.0898 2.00000 191 -3.0490 2.00000 192 -2.9888 2.00000 193 -2.9600 2.00000 194 -2.9535 2.00000 195 -2.9039 2.00000 196 -2.8482 2.00000 197 -2.8412 2.00000 198 -2.8209 2.00000 199 -2.8208 2.00000 200 -2.7477 2.00000 201 -2.7410 2.00000 202 -2.6630 2.00000 203 -2.5849 2.00000 204 -2.5785 2.00000 205 -2.5543 2.00000 206 -2.5332 2.00000 207 -2.5238 2.00000 208 -2.4896 2.00000 209 -2.4010 2.00000 210 -2.3832 2.00000 211 -2.3159 2.00000 212 -2.2666 2.00000 213 -2.2495 2.00000 214 -2.2260 2.00000 215 -2.1887 2.00000 216 -2.1646 2.00000 217 -2.1284 2.00000 218 -2.1224 2.00000 219 -2.0343 2.00000 220 -2.0069 2.00000 221 -1.9781 2.00000 222 -1.9613 2.00000 223 -1.8915 2.00000 224 -1.7792 2.00000 225 -1.7629 2.00000 226 -1.7531 2.00000 227 -1.7224 2.00000 228 -1.6998 2.00000 229 -1.5839 2.00000 230 -1.5762 2.00000 231 -1.5262 2.00000 232 -1.5179 2.00000 233 -1.4792 2.00000 234 -1.4703 2.00000 235 -1.3954 2.00000 236 -1.3749 2.00000 237 -1.2958 2.00000 238 -1.2685 2.00000 239 -1.2448 2.00000 240 -1.1988 2.00000 241 -1.1816 2.00000 242 -1.1627 2.00000 243 -1.1545 2.00000 244 -1.1459 2.00000 245 -1.1219 2.00000 246 -1.0756 2.00000 247 -1.0754 2.00000 248 -1.0445 2.00000 249 -1.0309 2.00000 250 -1.0301 2.00000 251 -1.0263 2.00000 252 -0.9646 2.00000 253 -0.9526 2.00000 254 -0.9382 2.00000 255 -0.9344 2.00000 256 -0.9091 2.00000 257 -0.8918 2.00000 258 -0.8820 2.00000 259 -0.8759 2.00000 260 -0.8682 2.00000 261 -0.8345 2.00000 262 -0.8313 2.00000 263 -0.8200 2.00000 264 -0.8014 2.00000 265 -0.7881 2.00000 266 -0.7689 2.00000 267 -0.7425 2.00000 268 -0.7144 2.00000 269 -0.7106 2.00000 270 -0.6871 2.00000 271 -0.6389 2.00000 272 -0.6279 2.00000 273 -0.6236 2.00000 274 -0.6179 2.00000 275 -0.5589 2.00000 276 -0.5473 2.00000 277 -0.5378 2.00000 278 -0.5336 2.00000 279 -0.3327 2.00000 280 -0.3196 2.00000 281 4.6697 0.00000 282 5.7925 0.00000 283 6.0107 0.00000 284 6.3331 0.00000 285 6.4366 0.00000 286 6.6146 0.00000 287 6.6568 0.00000 288 6.7232 0.00000 289 6.8656 0.00000 290 6.9361 0.00000 291 7.0703 0.00000 292 7.1144 0.00000 293 7.1403 0.00000 294 7.2330 0.00000 295 7.3084 0.00000 296 7.3363 0.00000 297 7.3700 0.00000 298 7.4757 0.00000 299 7.5672 0.00000 300 7.6572 0.00000 301 7.6918 0.00000 302 7.6929 0.00000 303 7.7640 0.00000 304 7.7684 0.00000 305 7.8118 0.00000 306 7.8410 0.00000 307 7.8555 0.00000 308 7.9118 0.00000 309 7.9198 0.00000 310 8.0250 0.00000 311 8.0511 0.00000 312 8.0655 0.00000 313 8.1033 0.00000 314 8.1059 0.00000 315 8.1637 0.00000 316 8.1671 0.00000 317 8.1884 0.00000 318 8.2141 0.00000 319 8.2194 0.00000 320 8.2734 0.00000 321 8.2865 0.00000 322 8.2994 0.00000 323 8.3528 0.00000 324 8.4349 0.00000 325 8.4590 0.00000 326 8.4707 0.00000 327 8.5202 0.00000 328 8.5264 0.00000 329 8.5577 0.00000 330 8.6486 0.00000 331 8.6914 0.00000 332 8.6979 0.00000 333 8.7211 0.00000 334 8.7274 0.00000 335 8.7334 0.00000 336 8.7860 0.00000 337 8.7977 0.00000 338 8.8351 0.00000 339 8.9269 0.00000 340 8.9307 0.00000 341 8.9661 0.00000 342 8.9799 0.00000 343 9.0268 0.00000 344 9.0350 0.00000 345 9.0379 0.00000 346 9.0492 0.00000 347 9.1497 0.00000 348 9.1792 0.00000 349 9.1983 0.00000 350 9.2184 0.00000 351 9.2411 0.00000 352 9.3254 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9315 2.00000 2 -27.9315 2.00000 3 -27.6500 2.00000 4 -27.6500 2.00000 5 -27.5272 2.00000 6 -27.5272 2.00000 7 -27.5217 2.00000 8 -27.5217 2.00000 9 -23.4385 2.00000 10 -23.4306 2.00000 11 -23.3705 2.00000 12 -23.3655 2.00000 13 -23.1309 2.00000 14 -23.1242 2.00000 15 -23.0692 2.00000 16 -23.0655 2.00000 17 -19.9315 2.00000 18 -19.8878 2.00000 19 -19.8823 2.00000 20 -19.8364 2.00000 21 -19.7724 2.00000 22 -19.7527 2.00000 23 -19.7364 2.00000 24 -19.7339 2.00000 25 -19.6987 2.00000 26 -19.6728 2.00000 27 -19.6464 2.00000 28 -19.6455 2.00000 29 -19.5571 2.00000 30 -19.5451 2.00000 31 -19.5408 2.00000 32 -19.5299 2.00000 33 -19.5177 2.00000 34 -19.5154 2.00000 35 -19.4733 2.00000 36 -19.4730 2.00000 37 -19.2804 2.00000 38 -19.2420 2.00000 39 -19.2038 2.00000 40 -19.1973 2.00000 41 -19.1964 2.00000 42 -19.1869 2.00000 43 -19.1741 2.00000 44 -19.1671 2.00000 45 -19.1567 2.00000 46 -19.1547 2.00000 47 -19.0758 2.00000 48 -19.0699 2.00000 49 -19.0479 2.00000 50 -19.0214 2.00000 51 -18.9847 2.00000 52 -18.9499 2.00000 53 -18.9424 2.00000 54 -18.9379 2.00000 55 -18.8845 2.00000 56 -18.8735 2.00000 57 -18.8713 2.00000 58 -18.8655 2.00000 59 -18.8189 2.00000 60 -18.8024 2.00000 61 -18.7633 2.00000 62 -18.7444 2.00000 63 -13.3908 2.00000 64 -13.3907 2.00000 65 -12.8261 2.00000 66 -12.8254 2.00000 67 -12.7890 2.00000 68 -12.7885 2.00000 69 -12.6772 2.00000 70 -12.6767 2.00000 71 -11.4514 2.00000 72 -11.4510 2.00000 73 -11.4356 2.00000 74 -11.4347 2.00000 75 -11.4059 2.00000 76 -11.4057 2.00000 77 -11.1864 2.00000 78 -11.1862 2.00000 79 -11.1599 2.00000 80 -11.1594 2.00000 81 -11.1457 2.00000 82 -11.1452 2.00000 83 -11.1038 2.00000 84 -11.1037 2.00000 85 -11.0769 2.00000 86 -11.0768 2.00000 87 -11.0449 2.00000 88 -11.0449 2.00000 89 -11.0249 2.00000 90 -11.0245 2.00000 91 -11.0195 2.00000 92 -11.0193 2.00000 93 -11.0070 2.00000 94 -11.0070 2.00000 95 -9.4348 2.00000 96 -9.3055 2.00000 97 -9.2289 2.00000 98 -9.1086 2.00000 99 -9.0081 2.00000 100 -8.8813 2.00000 101 -8.7882 2.00000 102 -8.6793 2.00000 103 -7.9831 2.00000 104 -7.8640 2.00000 105 -7.8139 2.00000 106 -7.6916 2.00000 107 -7.6786 2.00000 108 -7.6600 2.00000 109 -7.6184 2.00000 110 -7.6151 2.00000 111 -7.5361 2.00000 112 -7.5336 2.00000 113 -7.4328 2.00000 114 -7.4140 2.00000 115 -7.4048 2.00000 116 -7.3956 2.00000 117 -7.3705 2.00000 118 -7.3581 2.00000 119 -7.2820 2.00000 120 -7.2782 2.00000 121 -7.2482 2.00000 122 -7.2100 2.00000 123 -7.1365 2.00000 124 -7.0690 2.00000 125 -7.0111 2.00000 126 -7.0032 2.00000 127 -6.9672 2.00000 128 -6.9235 2.00000 129 -6.7321 2.00000 130 -6.7013 2.00000 131 -6.6855 2.00000 132 -6.6420 2.00000 133 -6.5873 2.00000 134 -6.5743 2.00000 135 -6.5288 2.00000 136 -6.4898 2.00000 137 -6.4125 2.00000 138 -6.3678 2.00000 139 -6.3136 2.00000 140 -6.2378 2.00000 141 -6.2127 2.00000 142 -6.2013 2.00000 143 -6.0761 2.00000 144 -6.0740 2.00000 145 -5.9429 2.00000 146 -5.9257 2.00000 147 -5.7258 2.00000 148 -5.7043 2.00000 149 -5.3249 2.00000 150 -5.3019 2.00000 151 -5.1952 2.00000 152 -5.1460 2.00000 153 -4.9248 2.00000 154 -4.9031 2.00000 155 -4.8730 2.00000 156 -4.8346 2.00000 157 -4.7545 2.00000 158 -4.7130 2.00000 159 -4.5671 2.00000 160 -4.5663 2.00000 161 -4.4993 2.00000 162 -4.4782 2.00000 163 -4.4180 2.00000 164 -4.3998 2.00000 165 -4.3136 2.00000 166 -4.3123 2.00000 167 -4.1347 2.00000 168 -4.1046 2.00000 169 -3.8088 2.00000 170 -3.7658 2.00000 171 -3.7169 2.00000 172 -3.6748 2.00000 173 -3.6219 2.00000 174 -3.5877 2.00000 175 -3.5520 2.00000 176 -3.4976 2.00000 177 -3.4678 2.00000 178 -3.4361 2.00000 179 -3.3821 2.00000 180 -3.3701 2.00000 181 -3.2547 2.00000 182 -3.2496 2.00000 183 -3.2272 2.00000 184 -3.2148 2.00000 185 -3.1654 2.00000 186 -3.1565 2.00000 187 -3.1560 2.00000 188 -3.1503 2.00000 189 -3.1123 2.00000 190 -3.0927 2.00000 191 -3.0539 2.00000 192 -2.9686 2.00000 193 -2.9651 2.00000 194 -2.9328 2.00000 195 -2.9121 2.00000 196 -2.8971 2.00000 197 -2.8643 2.00000 198 -2.8300 2.00000 199 -2.8030 2.00000 200 -2.7400 2.00000 201 -2.6893 2.00000 202 -2.6805 2.00000 203 -2.5844 2.00000 204 -2.5660 2.00000 205 -2.5508 2.00000 206 -2.5418 2.00000 207 -2.5109 2.00000 208 -2.4966 2.00000 209 -2.4116 2.00000 210 -2.3798 2.00000 211 -2.2972 2.00000 212 -2.2968 2.00000 213 -2.2224 2.00000 214 -2.2161 2.00000 215 -2.1894 2.00000 216 -2.1654 2.00000 217 -2.1314 2.00000 218 -2.1122 2.00000 219 -2.0967 2.00000 220 -1.9983 2.00000 221 -1.9812 2.00000 222 -1.9508 2.00000 223 -1.8728 2.00000 224 -1.7756 2.00000 225 -1.7751 2.00000 226 -1.7564 2.00000 227 -1.7221 2.00000 228 -1.7114 2.00000 229 -1.5784 2.00000 230 -1.5776 2.00000 231 -1.5151 2.00000 232 -1.5070 2.00000 233 -1.4938 2.00000 234 -1.4409 2.00000 235 -1.3955 2.00000 236 -1.3880 2.00000 237 -1.3024 2.00000 238 -1.2612 2.00000 239 -1.2573 2.00000 240 -1.1919 2.00000 241 -1.1782 2.00000 242 -1.1607 2.00000 243 -1.1531 2.00000 244 -1.1325 2.00000 245 -1.1254 2.00000 246 -1.0891 2.00000 247 -1.0874 2.00000 248 -1.0712 2.00000 249 -1.0226 2.00000 250 -1.0035 2.00000 251 -1.0002 2.00000 252 -0.9869 2.00000 253 -0.9848 2.00000 254 -0.9511 2.00000 255 -0.9218 2.00000 256 -0.9105 2.00000 257 -0.8982 2.00000 258 -0.8835 2.00000 259 -0.8720 2.00000 260 -0.8533 2.00000 261 -0.8419 2.00000 262 -0.8223 2.00000 263 -0.7958 2.00000 264 -0.7779 2.00000 265 -0.7675 2.00000 266 -0.7658 2.00000 267 -0.7589 2.00000 268 -0.7507 2.00000 269 -0.7051 2.00000 270 -0.7008 2.00000 271 -0.6648 2.00000 272 -0.6314 2.00000 273 -0.6307 2.00000 274 -0.6082 2.00000 275 -0.5625 2.00000 276 -0.5523 2.00000 277 -0.5464 2.00000 278 -0.4870 2.00000 279 -0.3408 2.00000 280 -0.3303 2.00000 281 5.0300 0.00000 282 5.1815 0.00000 283 6.1092 0.00000 284 6.2152 0.00000 285 6.4611 0.00000 286 6.6472 0.00000 287 6.6626 0.00000 288 6.7610 0.00000 289 6.9203 0.00000 290 7.0139 0.00000 291 7.1163 0.00000 292 7.2112 0.00000 293 7.2761 0.00000 294 7.3162 0.00000 295 7.3356 0.00000 296 7.3494 0.00000 297 7.3971 0.00000 298 7.5150 0.00000 299 7.5558 0.00000 300 7.5853 0.00000 301 7.6414 0.00000 302 7.6510 0.00000 303 7.7303 0.00000 304 7.7598 0.00000 305 7.7924 0.00000 306 7.8090 0.00000 307 7.8931 0.00000 308 7.9357 0.00000 309 7.9378 0.00000 310 7.9535 0.00000 311 7.9746 0.00000 312 8.0168 0.00000 313 8.0676 0.00000 314 8.0683 0.00000 315 8.0927 0.00000 316 8.1272 0.00000 317 8.1638 0.00000 318 8.2303 0.00000 319 8.2406 0.00000 320 8.2825 0.00000 321 8.3333 0.00000 322 8.3580 0.00000 323 8.3974 0.00000 324 8.4247 0.00000 325 8.4545 0.00000 326 8.4876 0.00000 327 8.5019 0.00000 328 8.5346 0.00000 329 8.5628 0.00000 330 8.5746 0.00000 331 8.5788 0.00000 332 8.6668 0.00000 333 8.6692 0.00000 334 8.7080 0.00000 335 8.7547 0.00000 336 8.8108 0.00000 337 8.8183 0.00000 338 8.8609 0.00000 339 8.8838 0.00000 340 8.9545 0.00000 341 8.9604 0.00000 342 9.0093 0.00000 343 9.0183 0.00000 344 9.0495 0.00000 345 9.0591 0.00000 346 9.0611 0.00000 347 9.1539 0.00000 348 9.1788 0.00000 349 9.2063 0.00000 350 9.2391 0.00000 351 9.2502 0.00000 352 9.2720 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9315 2.00000 2 -27.9315 2.00000 3 -27.6500 2.00000 4 -27.6500 2.00000 5 -27.5272 2.00000 6 -27.5271 2.00000 7 -27.5217 2.00000 8 -27.5216 2.00000 9 -23.4378 2.00000 10 -23.4314 2.00000 11 -23.3714 2.00000 12 -23.3647 2.00000 13 -23.1314 2.00000 14 -23.1237 2.00000 15 -23.0688 2.00000 16 -23.0660 2.00000 17 -19.9321 2.00000 18 -19.8881 2.00000 19 -19.8814 2.00000 20 -19.8353 2.00000 21 -19.7703 2.00000 22 -19.7542 2.00000 23 -19.7372 2.00000 24 -19.7353 2.00000 25 -19.6993 2.00000 26 -19.6716 2.00000 27 -19.6487 2.00000 28 -19.6446 2.00000 29 -19.5576 2.00000 30 -19.5459 2.00000 31 -19.5398 2.00000 32 -19.5270 2.00000 33 -19.5201 2.00000 34 -19.5152 2.00000 35 -19.4734 2.00000 36 -19.4729 2.00000 37 -19.2775 2.00000 38 -19.2443 2.00000 39 -19.2097 2.00000 40 -19.1992 2.00000 41 -19.1929 2.00000 42 -19.1865 2.00000 43 -19.1749 2.00000 44 -19.1668 2.00000 45 -19.1562 2.00000 46 -19.1539 2.00000 47 -19.0745 2.00000 48 -19.0657 2.00000 49 -19.0428 2.00000 50 -19.0297 2.00000 51 -18.9861 2.00000 52 -18.9494 2.00000 53 -18.9422 2.00000 54 -18.9380 2.00000 55 -18.8848 2.00000 56 -18.8728 2.00000 57 -18.8721 2.00000 58 -18.8648 2.00000 59 -18.8184 2.00000 60 -18.8027 2.00000 61 -18.7639 2.00000 62 -18.7442 2.00000 63 -13.3916 2.00000 64 -13.3899 2.00000 65 -12.8290 2.00000 66 -12.8224 2.00000 67 -12.7904 2.00000 68 -12.7869 2.00000 69 -12.6786 2.00000 70 -12.6752 2.00000 71 -11.4518 2.00000 72 -11.4508 2.00000 73 -11.4354 2.00000 74 -11.4348 2.00000 75 -11.4060 2.00000 76 -11.4057 2.00000 77 -11.1874 2.00000 78 -11.1849 2.00000 79 -11.1605 2.00000 80 -11.1573 2.00000 81 -11.1472 2.00000 82 -11.1459 2.00000 83 -11.1086 2.00000 84 -11.0976 2.00000 85 -11.0805 2.00000 86 -11.0752 2.00000 87 -11.0466 2.00000 88 -11.0432 2.00000 89 -11.0276 2.00000 90 -11.0208 2.00000 91 -11.0197 2.00000 92 -11.0195 2.00000 93 -11.0082 2.00000 94 -11.0061 2.00000 95 -9.4466 2.00000 96 -9.2684 2.00000 97 -9.2359 2.00000 98 -9.0860 2.00000 99 -9.0476 2.00000 100 -8.8626 2.00000 101 -8.8592 2.00000 102 -8.6219 2.00000 103 -7.9877 2.00000 104 -7.8480 2.00000 105 -7.8203 2.00000 106 -7.7138 2.00000 107 -7.6835 2.00000 108 -7.6599 2.00000 109 -7.6234 2.00000 110 -7.5987 2.00000 111 -7.5924 2.00000 112 -7.4451 2.00000 113 -7.4327 2.00000 114 -7.4212 2.00000 115 -7.4188 2.00000 116 -7.4041 2.00000 117 -7.3599 2.00000 118 -7.3353 2.00000 119 -7.2806 2.00000 120 -7.2601 2.00000 121 -7.2482 2.00000 122 -7.2465 2.00000 123 -7.1813 2.00000 124 -7.0700 2.00000 125 -7.0060 2.00000 126 -6.9765 2.00000 127 -6.9670 2.00000 128 -6.8772 2.00000 129 -6.8030 2.00000 130 -6.7505 2.00000 131 -6.6352 2.00000 132 -6.6202 2.00000 133 -6.5941 2.00000 134 -6.5527 2.00000 135 -6.5264 2.00000 136 -6.5016 2.00000 137 -6.4202 2.00000 138 -6.3653 2.00000 139 -6.3288 2.00000 140 -6.2266 2.00000 141 -6.2126 2.00000 142 -6.1949 2.00000 143 -6.0850 2.00000 144 -6.0686 2.00000 145 -5.9523 2.00000 146 -5.9138 2.00000 147 -5.7172 2.00000 148 -5.7136 2.00000 149 -5.3501 2.00000 150 -5.2538 2.00000 151 -5.2211 2.00000 152 -5.1409 2.00000 153 -4.9307 2.00000 154 -4.9266 2.00000 155 -4.8504 2.00000 156 -4.8230 2.00000 157 -4.7637 2.00000 158 -4.6689 2.00000 159 -4.6275 2.00000 160 -4.5551 2.00000 161 -4.4851 2.00000 162 -4.4717 2.00000 163 -4.4555 2.00000 164 -4.3629 2.00000 165 -4.3276 2.00000 166 -4.3176 2.00000 167 -4.1418 2.00000 168 -4.0993 2.00000 169 -3.8242 2.00000 170 -3.7424 2.00000 171 -3.7373 2.00000 172 -3.6696 2.00000 173 -3.6151 2.00000 174 -3.6116 2.00000 175 -3.5008 2.00000 176 -3.4983 2.00000 177 -3.4980 2.00000 178 -3.4049 2.00000 179 -3.3930 2.00000 180 -3.3818 2.00000 181 -3.2857 2.00000 182 -3.2534 2.00000 183 -3.2189 2.00000 184 -3.2182 2.00000 185 -3.1819 2.00000 186 -3.1566 2.00000 187 -3.1452 2.00000 188 -3.1314 2.00000 189 -3.0909 2.00000 190 -3.0875 2.00000 191 -3.0607 2.00000 192 -2.9956 2.00000 193 -2.9769 2.00000 194 -2.9264 2.00000 195 -2.8975 2.00000 196 -2.8791 2.00000 197 -2.8695 2.00000 198 -2.8229 2.00000 199 -2.7739 2.00000 200 -2.7415 2.00000 201 -2.7065 2.00000 202 -2.6564 2.00000 203 -2.5793 2.00000 204 -2.5728 2.00000 205 -2.5549 2.00000 206 -2.5474 2.00000 207 -2.5382 2.00000 208 -2.4791 2.00000 209 -2.4226 2.00000 210 -2.3778 2.00000 211 -2.3199 2.00000 212 -2.2680 2.00000 213 -2.2208 2.00000 214 -2.1997 2.00000 215 -2.1911 2.00000 216 -2.1769 2.00000 217 -2.1652 2.00000 218 -2.1100 2.00000 219 -2.0216 2.00000 220 -2.0145 2.00000 221 -1.9752 2.00000 222 -1.9643 2.00000 223 -1.8957 2.00000 224 -1.7803 2.00000 225 -1.7740 2.00000 226 -1.7562 2.00000 227 -1.7542 2.00000 228 -1.7008 2.00000 229 -1.5799 2.00000 230 -1.5640 2.00000 231 -1.5085 2.00000 232 -1.5080 2.00000 233 -1.4991 2.00000 234 -1.4359 2.00000 235 -1.3942 2.00000 236 -1.3816 2.00000 237 -1.3011 2.00000 238 -1.2612 2.00000 239 -1.2541 2.00000 240 -1.2280 2.00000 241 -1.1908 2.00000 242 -1.1699 2.00000 243 -1.1456 2.00000 244 -1.1446 2.00000 245 -1.1098 2.00000 246 -1.0963 2.00000 247 -1.0482 2.00000 248 -1.0435 2.00000 249 -1.0367 2.00000 250 -1.0364 2.00000 251 -0.9920 2.00000 252 -0.9842 2.00000 253 -0.9725 2.00000 254 -0.9342 2.00000 255 -0.9334 2.00000 256 -0.8981 2.00000 257 -0.8972 2.00000 258 -0.8855 2.00000 259 -0.8816 2.00000 260 -0.8664 2.00000 261 -0.8492 2.00000 262 -0.8375 2.00000 263 -0.8128 2.00000 264 -0.7861 2.00000 265 -0.7800 2.00000 266 -0.7530 2.00000 267 -0.7396 2.00000 268 -0.7265 2.00000 269 -0.6963 2.00000 270 -0.6925 2.00000 271 -0.6631 2.00000 272 -0.6481 2.00000 273 -0.6333 2.00000 274 -0.6080 2.00000 275 -0.5752 2.00000 276 -0.5519 2.00000 277 -0.5495 2.00000 278 -0.4867 2.00000 279 -0.3368 2.00000 280 -0.3242 2.00000 281 5.2188 0.00000 282 5.4080 0.00000 283 5.4392 0.00000 284 6.0122 0.00000 285 6.5932 0.00000 286 6.6615 0.00000 287 6.8833 0.00000 288 6.9192 0.00000 289 6.9880 0.00000 290 7.0807 0.00000 291 7.1426 0.00000 292 7.1480 0.00000 293 7.3086 0.00000 294 7.3417 0.00000 295 7.3780 0.00000 296 7.3917 0.00000 297 7.3953 0.00000 298 7.4328 0.00000 299 7.4449 0.00000 300 7.5325 0.00000 301 7.6159 0.00000 302 7.7216 0.00000 303 7.7481 0.00000 304 7.8038 0.00000 305 7.8282 0.00000 306 7.8442 0.00000 307 7.8802 0.00000 308 7.8931 0.00000 309 7.9034 0.00000 310 7.9930 0.00000 311 7.9995 0.00000 312 8.0175 0.00000 313 8.0539 0.00000 314 8.0809 0.00000 315 8.0869 0.00000 316 8.1070 0.00000 317 8.1652 0.00000 318 8.1664 0.00000 319 8.1886 0.00000 320 8.2723 0.00000 321 8.2828 0.00000 322 8.3136 0.00000 323 8.4040 0.00000 324 8.4149 0.00000 325 8.4341 0.00000 326 8.4970 0.00000 327 8.5264 0.00000 328 8.5409 0.00000 329 8.5638 0.00000 330 8.6133 0.00000 331 8.6811 0.00000 332 8.6996 0.00000 333 8.7106 0.00000 334 8.7576 0.00000 335 8.7685 0.00000 336 8.7857 0.00000 337 8.8029 0.00000 338 8.8103 0.00000 339 8.8151 0.00000 340 8.8616 0.00000 341 8.9133 0.00000 342 8.9548 0.00000 343 8.9661 0.00000 344 9.0483 0.00000 345 9.0671 0.00000 346 9.0714 0.00000 347 9.0887 0.00000 348 9.1599 0.00000 349 9.1859 0.00000 350 9.2071 0.00000 351 9.2517 0.00000 352 9.2586 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9315 2.00000 2 -27.9315 2.00000 3 -27.6500 2.00000 4 -27.6500 2.00000 5 -27.5272 2.00000 6 -27.5271 2.00000 7 -27.5217 2.00000 8 -27.5216 2.00000 9 -23.4390 2.00000 10 -23.4294 2.00000 11 -23.3695 2.00000 12 -23.3662 2.00000 13 -23.1308 2.00000 14 -23.1250 2.00000 15 -23.0699 2.00000 16 -23.0651 2.00000 17 -19.9397 2.00000 18 -19.8959 2.00000 19 -19.8834 2.00000 20 -19.8217 2.00000 21 -19.7669 2.00000 22 -19.7646 2.00000 23 -19.7299 2.00000 24 -19.7294 2.00000 25 -19.6881 2.00000 26 -19.6823 2.00000 27 -19.6451 2.00000 28 -19.6416 2.00000 29 -19.5678 2.00000 30 -19.5671 2.00000 31 -19.5343 2.00000 32 -19.5207 2.00000 33 -19.5204 2.00000 34 -19.4963 2.00000 35 -19.4773 2.00000 36 -19.4714 2.00000 37 -19.2763 2.00000 38 -19.2374 2.00000 39 -19.2012 2.00000 40 -19.1994 2.00000 41 -19.1944 2.00000 42 -19.1876 2.00000 43 -19.1743 2.00000 44 -19.1644 2.00000 45 -19.1629 2.00000 46 -19.1453 2.00000 47 -19.0764 2.00000 48 -19.0647 2.00000 49 -19.0646 2.00000 50 -19.0200 2.00000 51 -18.9824 2.00000 52 -18.9534 2.00000 53 -18.9425 2.00000 54 -18.9411 2.00000 55 -18.8846 2.00000 56 -18.8753 2.00000 57 -18.8744 2.00000 58 -18.8663 2.00000 59 -18.8186 2.00000 60 -18.8009 2.00000 61 -18.7627 2.00000 62 -18.7445 2.00000 63 -13.3942 2.00000 64 -13.3936 2.00000 65 -12.8288 2.00000 66 -12.8232 2.00000 67 -12.7823 2.00000 68 -12.7808 2.00000 69 -12.6790 2.00000 70 -12.6745 2.00000 71 -11.4524 2.00000 72 -11.4517 2.00000 73 -11.4364 2.00000 74 -11.4343 2.00000 75 -11.4102 2.00000 76 -11.4096 2.00000 77 -11.1869 2.00000 78 -11.1843 2.00000 79 -11.1616 2.00000 80 -11.1566 2.00000 81 -11.1464 2.00000 82 -11.1457 2.00000 83 -11.1097 2.00000 84 -11.0986 2.00000 85 -11.0808 2.00000 86 -11.0740 2.00000 87 -11.0465 2.00000 88 -11.0430 2.00000 89 -11.0263 2.00000 90 -11.0215 2.00000 91 -11.0206 2.00000 92 -11.0200 2.00000 93 -11.0086 2.00000 94 -11.0053 2.00000 95 -9.4017 2.00000 96 -9.2119 2.00000 97 -9.1974 2.00000 98 -9.1110 2.00000 99 -9.0132 2.00000 100 -8.9045 2.00000 101 -8.9005 2.00000 102 -8.7371 2.00000 103 -7.9539 2.00000 104 -7.8896 2.00000 105 -7.8742 2.00000 106 -7.6986 2.00000 107 -7.6925 2.00000 108 -7.6699 2.00000 109 -7.6128 2.00000 110 -7.5887 2.00000 111 -7.5655 2.00000 112 -7.4836 2.00000 113 -7.4646 2.00000 114 -7.4367 2.00000 115 -7.4179 2.00000 116 -7.3920 2.00000 117 -7.3594 2.00000 118 -7.3272 2.00000 119 -7.3016 2.00000 120 -7.2723 2.00000 121 -7.2458 2.00000 122 -7.1646 2.00000 123 -7.1562 2.00000 124 -7.0967 2.00000 125 -7.0478 2.00000 126 -6.9319 2.00000 127 -6.8880 2.00000 128 -6.8845 2.00000 129 -6.7414 2.00000 130 -6.7193 2.00000 131 -6.6982 2.00000 132 -6.6389 2.00000 133 -6.5711 2.00000 134 -6.5539 2.00000 135 -6.5333 2.00000 136 -6.4887 2.00000 137 -6.3680 2.00000 138 -6.3311 2.00000 139 -6.2974 2.00000 140 -6.2681 2.00000 141 -6.2651 2.00000 142 -6.1507 2.00000 143 -6.1386 2.00000 144 -6.1215 2.00000 145 -5.9405 2.00000 146 -5.9261 2.00000 147 -5.7291 2.00000 148 -5.6928 2.00000 149 -5.3460 2.00000 150 -5.2645 2.00000 151 -5.1564 2.00000 152 -5.1301 2.00000 153 -4.9713 2.00000 154 -4.9078 2.00000 155 -4.8485 2.00000 156 -4.8376 2.00000 157 -4.8042 2.00000 158 -4.6508 2.00000 159 -4.5943 2.00000 160 -4.5670 2.00000 161 -4.5264 2.00000 162 -4.5061 2.00000 163 -4.4360 2.00000 164 -4.3539 2.00000 165 -4.2955 2.00000 166 -4.2585 2.00000 167 -4.2143 2.00000 168 -4.1935 2.00000 169 -3.8070 2.00000 170 -3.7843 2.00000 171 -3.7647 2.00000 172 -3.6263 2.00000 173 -3.5926 2.00000 174 -3.5512 2.00000 175 -3.4603 2.00000 176 -3.4235 2.00000 177 -3.4062 2.00000 178 -3.3456 2.00000 179 -3.3404 2.00000 180 -3.3160 2.00000 181 -3.3153 2.00000 182 -3.2383 2.00000 183 -3.2056 2.00000 184 -3.2031 2.00000 185 -3.1758 2.00000 186 -3.1628 2.00000 187 -3.1443 2.00000 188 -3.1310 2.00000 189 -3.1056 2.00000 190 -3.0838 2.00000 191 -3.0674 2.00000 192 -3.0444 2.00000 193 -3.0095 2.00000 194 -2.9658 2.00000 195 -2.9418 2.00000 196 -2.9012 2.00000 197 -2.8960 2.00000 198 -2.8582 2.00000 199 -2.7969 2.00000 200 -2.7784 2.00000 201 -2.7207 2.00000 202 -2.6499 2.00000 203 -2.6281 2.00000 204 -2.6093 2.00000 205 -2.6050 2.00000 206 -2.6017 2.00000 207 -2.5375 2.00000 208 -2.5193 2.00000 209 -2.4006 2.00000 210 -2.3855 2.00000 211 -2.2955 2.00000 212 -2.2435 2.00000 213 -2.2351 2.00000 214 -2.2099 2.00000 215 -2.1851 2.00000 216 -2.1827 2.00000 217 -2.1292 2.00000 218 -2.0358 2.00000 219 -2.0076 2.00000 220 -1.9736 2.00000 221 -1.9459 2.00000 222 -1.9381 2.00000 223 -1.8624 2.00000 224 -1.7830 2.00000 225 -1.7610 2.00000 226 -1.7541 2.00000 227 -1.7355 2.00000 228 -1.7261 2.00000 229 -1.5529 2.00000 230 -1.5519 2.00000 231 -1.5100 2.00000 232 -1.5069 2.00000 233 -1.4979 2.00000 234 -1.4623 2.00000 235 -1.4181 2.00000 236 -1.4000 2.00000 237 -1.2950 2.00000 238 -1.2871 2.00000 239 -1.2559 2.00000 240 -1.1902 2.00000 241 -1.1714 2.00000 242 -1.1500 2.00000 243 -1.1445 2.00000 244 -1.1442 2.00000 245 -1.1281 2.00000 246 -1.0927 2.00000 247 -1.0597 2.00000 248 -1.0372 2.00000 249 -1.0348 2.00000 250 -1.0343 2.00000 251 -0.9900 2.00000 252 -0.9564 2.00000 253 -0.9542 2.00000 254 -0.9477 2.00000 255 -0.9246 2.00000 256 -0.9052 2.00000 257 -0.9017 2.00000 258 -0.8965 2.00000 259 -0.8828 2.00000 260 -0.8695 2.00000 261 -0.8686 2.00000 262 -0.8543 2.00000 263 -0.8328 2.00000 264 -0.8106 2.00000 265 -0.7990 2.00000 266 -0.7655 2.00000 267 -0.7463 2.00000 268 -0.7427 2.00000 269 -0.7154 2.00000 270 -0.7020 2.00000 271 -0.6967 2.00000 272 -0.6378 2.00000 273 -0.6336 2.00000 274 -0.6191 2.00000 275 -0.5627 2.00000 276 -0.5578 2.00000 277 -0.5405 2.00000 278 -0.5332 2.00000 279 -0.3362 2.00000 280 -0.3114 2.00000 281 5.2608 0.00000 282 5.4555 0.00000 283 6.2360 0.00000 284 6.2563 0.00000 285 6.3455 0.00000 286 6.4487 0.00000 287 6.6405 0.00000 288 6.8011 0.00000 289 6.8178 0.00000 290 6.8817 0.00000 291 7.0318 0.00000 292 7.0874 0.00000 293 7.1228 0.00000 294 7.1476 0.00000 295 7.2907 0.00000 296 7.3157 0.00000 297 7.3227 0.00000 298 7.3444 0.00000 299 7.3771 0.00000 300 7.6181 0.00000 301 7.6215 0.00000 302 7.6362 0.00000 303 7.7326 0.00000 304 7.7608 0.00000 305 7.7868 0.00000 306 7.8491 0.00000 307 7.8842 0.00000 308 7.9576 0.00000 309 7.9682 0.00000 310 8.0363 0.00000 311 8.0698 0.00000 312 8.0740 0.00000 313 8.0902 0.00000 314 8.0947 0.00000 315 8.1292 0.00000 316 8.2106 0.00000 317 8.2551 0.00000 318 8.2569 0.00000 319 8.2823 0.00000 320 8.2918 0.00000 321 8.3533 0.00000 322 8.4261 0.00000 323 8.4332 0.00000 324 8.4554 0.00000 325 8.4954 0.00000 326 8.4978 0.00000 327 8.5472 0.00000 328 8.5723 0.00000 329 8.6010 0.00000 330 8.6095 0.00000 331 8.6168 0.00000 332 8.7795 0.00000 333 8.7822 0.00000 334 8.8050 0.00000 335 8.8156 0.00000 336 8.8256 0.00000 337 8.8639 0.00000 338 8.8970 0.00000 339 8.8973 0.00000 340 8.9277 0.00000 341 8.9377 0.00000 342 8.9840 0.00000 343 8.9909 0.00000 344 9.0002 0.00000 345 9.0769 0.00000 346 9.1162 0.00000 347 9.1208 0.00000 348 9.1276 0.00000 349 9.1351 0.00000 350 9.1429 0.00000 351 9.2457 0.00000 352 9.2795 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9315 2.00000 2 -27.9315 2.00000 3 -27.6500 2.00000 4 -27.6500 2.00000 5 -27.5272 2.00000 6 -27.5271 2.00000 7 -27.5217 2.00000 8 -27.5217 2.00000 9 -23.4382 2.00000 10 -23.4302 2.00000 11 -23.3704 2.00000 12 -23.3654 2.00000 13 -23.1313 2.00000 14 -23.1246 2.00000 15 -23.0694 2.00000 16 -23.0656 2.00000 17 -19.9394 2.00000 18 -19.8965 2.00000 19 -19.8835 2.00000 20 -19.8224 2.00000 21 -19.7647 2.00000 22 -19.7626 2.00000 23 -19.7330 2.00000 24 -19.7318 2.00000 25 -19.6849 2.00000 26 -19.6826 2.00000 27 -19.6451 2.00000 28 -19.6444 2.00000 29 -19.5692 2.00000 30 -19.5651 2.00000 31 -19.5354 2.00000 32 -19.5212 2.00000 33 -19.5175 2.00000 34 -19.5001 2.00000 35 -19.4745 2.00000 36 -19.4722 2.00000 37 -19.2734 2.00000 38 -19.2408 2.00000 39 -19.2036 2.00000 40 -19.1975 2.00000 41 -19.1963 2.00000 42 -19.1872 2.00000 43 -19.1750 2.00000 44 -19.1649 2.00000 45 -19.1616 2.00000 46 -19.1460 2.00000 47 -19.0721 2.00000 48 -19.0701 2.00000 49 -19.0535 2.00000 50 -19.0280 2.00000 51 -18.9835 2.00000 52 -18.9536 2.00000 53 -18.9414 2.00000 54 -18.9412 2.00000 55 -18.8851 2.00000 56 -18.8760 2.00000 57 -18.8740 2.00000 58 -18.8656 2.00000 59 -18.8181 2.00000 60 -18.8014 2.00000 61 -18.7631 2.00000 62 -18.7444 2.00000 63 -13.3940 2.00000 64 -13.3937 2.00000 65 -12.8261 2.00000 66 -12.8261 2.00000 67 -12.7816 2.00000 68 -12.7813 2.00000 69 -12.6766 2.00000 70 -12.6765 2.00000 71 -11.4523 2.00000 72 -11.4519 2.00000 73 -11.4358 2.00000 74 -11.4350 2.00000 75 -11.4100 2.00000 76 -11.4098 2.00000 77 -11.1856 2.00000 78 -11.1856 2.00000 79 -11.1603 2.00000 80 -11.1597 2.00000 81 -11.1457 2.00000 82 -11.1451 2.00000 83 -11.1048 2.00000 84 -11.1047 2.00000 85 -11.0768 2.00000 86 -11.0768 2.00000 87 -11.0447 2.00000 88 -11.0446 2.00000 89 -11.0243 2.00000 90 -11.0240 2.00000 91 -11.0204 2.00000 92 -11.0202 2.00000 93 -11.0068 2.00000 94 -11.0067 2.00000 95 -9.4016 2.00000 96 -9.2116 2.00000 97 -9.1952 2.00000 98 -9.1057 2.00000 99 -9.0147 2.00000 100 -8.9138 2.00000 101 -8.9008 2.00000 102 -8.7336 2.00000 103 -7.9530 2.00000 104 -7.8925 2.00000 105 -7.8720 2.00000 106 -7.7015 2.00000 107 -7.7013 2.00000 108 -7.6456 2.00000 109 -7.6187 2.00000 110 -7.5890 2.00000 111 -7.5539 2.00000 112 -7.5422 2.00000 113 -7.4740 2.00000 114 -7.4140 2.00000 115 -7.3885 2.00000 116 -7.3675 2.00000 117 -7.3553 2.00000 118 -7.3500 2.00000 119 -7.2891 2.00000 120 -7.2688 2.00000 121 -7.2456 2.00000 122 -7.1771 2.00000 123 -7.1633 2.00000 124 -7.0976 2.00000 125 -7.0543 2.00000 126 -6.9258 2.00000 127 -6.8912 2.00000 128 -6.8767 2.00000 129 -6.7469 2.00000 130 -6.7165 2.00000 131 -6.7035 2.00000 132 -6.6645 2.00000 133 -6.5589 2.00000 134 -6.5499 2.00000 135 -6.5253 2.00000 136 -6.5122 2.00000 137 -6.3517 2.00000 138 -6.3031 2.00000 139 -6.2928 2.00000 140 -6.2881 2.00000 141 -6.2620 2.00000 142 -6.1457 2.00000 143 -6.1400 2.00000 144 -6.1359 2.00000 145 -5.9384 2.00000 146 -5.9271 2.00000 147 -5.7186 2.00000 148 -5.7039 2.00000 149 -5.3196 2.00000 150 -5.2755 2.00000 151 -5.1571 2.00000 152 -5.1535 2.00000 153 -4.9363 2.00000 154 -4.9265 2.00000 155 -4.8698 2.00000 156 -4.8443 2.00000 157 -4.7389 2.00000 158 -4.7152 2.00000 159 -4.5636 2.00000 160 -4.5401 2.00000 161 -4.5386 2.00000 162 -4.5147 2.00000 163 -4.4145 2.00000 164 -4.4028 2.00000 165 -4.2928 2.00000 166 -4.2664 2.00000 167 -4.2189 2.00000 168 -4.1891 2.00000 169 -3.8158 2.00000 170 -3.7867 2.00000 171 -3.7528 2.00000 172 -3.6095 2.00000 173 -3.5811 2.00000 174 -3.5762 2.00000 175 -3.4749 2.00000 176 -3.4095 2.00000 177 -3.3799 2.00000 178 -3.3476 2.00000 179 -3.3373 2.00000 180 -3.3372 2.00000 181 -3.3224 2.00000 182 -3.2217 2.00000 183 -3.2126 2.00000 184 -3.2110 2.00000 185 -3.1760 2.00000 186 -3.1728 2.00000 187 -3.1546 2.00000 188 -3.1146 2.00000 189 -3.0991 2.00000 190 -3.0812 2.00000 191 -3.0610 2.00000 192 -3.0295 2.00000 193 -3.0235 2.00000 194 -2.9482 2.00000 195 -2.9248 2.00000 196 -2.9162 2.00000 197 -2.8844 2.00000 198 -2.8426 2.00000 199 -2.7892 2.00000 200 -2.7801 2.00000 201 -2.7205 2.00000 202 -2.7141 2.00000 203 -2.6314 2.00000 204 -2.6249 2.00000 205 -2.5973 2.00000 206 -2.5706 2.00000 207 -2.5414 2.00000 208 -2.5353 2.00000 209 -2.3914 2.00000 210 -2.3614 2.00000 211 -2.2808 2.00000 212 -2.2598 2.00000 213 -2.2264 2.00000 214 -2.2257 2.00000 215 -2.1806 2.00000 216 -2.1618 2.00000 217 -2.1530 2.00000 218 -2.0495 2.00000 219 -2.0174 2.00000 220 -1.9680 2.00000 221 -1.9546 2.00000 222 -1.9188 2.00000 223 -1.8696 2.00000 224 -1.7809 2.00000 225 -1.7650 2.00000 226 -1.7535 2.00000 227 -1.7484 2.00000 228 -1.7366 2.00000 229 -1.5545 2.00000 230 -1.5470 2.00000 231 -1.5171 2.00000 232 -1.5007 2.00000 233 -1.4729 2.00000 234 -1.4626 2.00000 235 -1.4238 2.00000 236 -1.3897 2.00000 237 -1.3015 2.00000 238 -1.2937 2.00000 239 -1.2548 2.00000 240 -1.1899 2.00000 241 -1.1642 2.00000 242 -1.1560 2.00000 243 -1.1525 2.00000 244 -1.1427 2.00000 245 -1.1137 2.00000 246 -1.0996 2.00000 247 -1.0755 2.00000 248 -1.0340 2.00000 249 -1.0222 2.00000 250 -1.0057 2.00000 251 -0.9978 2.00000 252 -0.9831 2.00000 253 -0.9655 2.00000 254 -0.9586 2.00000 255 -0.9502 2.00000 256 -0.9174 2.00000 257 -0.8892 2.00000 258 -0.8799 2.00000 259 -0.8731 2.00000 260 -0.8587 2.00000 261 -0.8527 2.00000 262 -0.8304 2.00000 263 -0.8094 2.00000 264 -0.8001 2.00000 265 -0.7938 2.00000 266 -0.7827 2.00000 267 -0.7651 2.00000 268 -0.7589 2.00000 269 -0.7109 2.00000 270 -0.6987 2.00000 271 -0.6861 2.00000 272 -0.6671 2.00000 273 -0.6272 2.00000 274 -0.6233 2.00000 275 -0.5967 2.00000 276 -0.5591 2.00000 277 -0.5490 2.00000 278 -0.4819 2.00000 279 -0.3366 2.00000 280 -0.3280 2.00000 281 5.4299 0.00000 282 5.6804 0.00000 283 5.8213 0.00000 284 5.8973 0.00000 285 6.4114 0.00000 286 6.5016 0.00000 287 6.6240 0.00000 288 6.7812 0.00000 289 6.7945 0.00000 290 6.9175 0.00000 291 7.0925 0.00000 292 7.1042 0.00000 293 7.2003 0.00000 294 7.2674 0.00000 295 7.3246 0.00000 296 7.3421 0.00000 297 7.3721 0.00000 298 7.4708 0.00000 299 7.5319 0.00000 300 7.5345 0.00000 301 7.5965 0.00000 302 7.6364 0.00000 303 7.6524 0.00000 304 7.7799 0.00000 305 7.8260 0.00000 306 7.8446 0.00000 307 7.9226 0.00000 308 7.9248 0.00000 309 7.9472 0.00000 310 7.9747 0.00000 311 8.0402 0.00000 312 8.0583 0.00000 313 8.0765 0.00000 314 8.1219 0.00000 315 8.1511 0.00000 316 8.1944 0.00000 317 8.2256 0.00000 318 8.2418 0.00000 319 8.2652 0.00000 320 8.2698 0.00000 321 8.3889 0.00000 322 8.4064 0.00000 323 8.4187 0.00000 324 8.4522 0.00000 325 8.5053 0.00000 326 8.5066 0.00000 327 8.5217 0.00000 328 8.5528 0.00000 329 8.5793 0.00000 330 8.5983 0.00000 331 8.6559 0.00000 332 8.6584 0.00000 333 8.6685 0.00000 334 8.7309 0.00000 335 8.7799 0.00000 336 8.8110 0.00000 337 8.8206 0.00000 338 8.8475 0.00000 339 8.8864 0.00000 340 8.9336 0.00000 341 8.9534 0.00000 342 9.0037 0.00000 343 9.0786 0.00000 344 9.0897 0.00000 345 9.1140 0.00000 346 9.1319 0.00000 347 9.1595 0.00000 348 9.1889 0.00000 349 9.1918 0.00000 350 9.2072 0.00000 351 9.2195 0.00000 352 9.3147 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9315 2.00000 2 -27.9315 2.00000 3 -27.6500 2.00000 4 -27.6500 2.00000 5 -27.5272 2.00000 6 -27.5271 2.00000 7 -27.5217 2.00000 8 -27.5216 2.00000 9 -23.4374 2.00000 10 -23.4310 2.00000 11 -23.3712 2.00000 12 -23.3646 2.00000 13 -23.1318 2.00000 14 -23.1241 2.00000 15 -23.0690 2.00000 16 -23.0662 2.00000 17 -19.9397 2.00000 18 -19.8959 2.00000 19 -19.8840 2.00000 20 -19.8205 2.00000 21 -19.7645 2.00000 22 -19.7627 2.00000 23 -19.7388 2.00000 24 -19.7304 2.00000 25 -19.6828 2.00000 26 -19.6804 2.00000 27 -19.6459 2.00000 28 -19.6455 2.00000 29 -19.5690 2.00000 30 -19.5654 2.00000 31 -19.5367 2.00000 32 -19.5183 2.00000 33 -19.5167 2.00000 34 -19.5042 2.00000 35 -19.4750 2.00000 36 -19.4700 2.00000 37 -19.2702 2.00000 38 -19.2429 2.00000 39 -19.2094 2.00000 40 -19.1985 2.00000 41 -19.1938 2.00000 42 -19.1864 2.00000 43 -19.1755 2.00000 44 -19.1639 2.00000 45 -19.1617 2.00000 46 -19.1469 2.00000 47 -19.0739 2.00000 48 -19.0617 2.00000 49 -19.0507 2.00000 50 -19.0325 2.00000 51 -18.9845 2.00000 52 -18.9538 2.00000 53 -18.9421 2.00000 54 -18.9413 2.00000 55 -18.8856 2.00000 56 -18.8771 2.00000 57 -18.8730 2.00000 58 -18.8649 2.00000 59 -18.8174 2.00000 60 -18.8019 2.00000 61 -18.7636 2.00000 62 -18.7442 2.00000 63 -13.3945 2.00000 64 -13.3933 2.00000 65 -12.8285 2.00000 66 -12.8236 2.00000 67 -12.7829 2.00000 68 -12.7799 2.00000 69 -12.6789 2.00000 70 -12.6743 2.00000 71 -11.4523 2.00000 72 -11.4521 2.00000 73 -11.4373 2.00000 74 -11.4335 2.00000 75 -11.4100 2.00000 76 -11.4098 2.00000 77 -11.1868 2.00000 78 -11.1843 2.00000 79 -11.1611 2.00000 80 -11.1575 2.00000 81 -11.1467 2.00000 82 -11.1459 2.00000 83 -11.1102 2.00000 84 -11.0981 2.00000 85 -11.0804 2.00000 86 -11.0750 2.00000 87 -11.0469 2.00000 88 -11.0424 2.00000 89 -11.0266 2.00000 90 -11.0212 2.00000 91 -11.0211 2.00000 92 -11.0197 2.00000 93 -11.0087 2.00000 94 -11.0051 2.00000 95 -9.4016 2.00000 96 -9.2101 2.00000 97 -9.1930 2.00000 98 -9.0976 2.00000 99 -9.0233 2.00000 100 -8.9129 2.00000 101 -8.9087 2.00000 102 -8.7293 2.00000 103 -7.9544 2.00000 104 -7.8921 2.00000 105 -7.8706 2.00000 106 -7.7134 2.00000 107 -7.6864 2.00000 108 -7.6544 2.00000 109 -7.6217 2.00000 110 -7.5911 2.00000 111 -7.5827 2.00000 112 -7.4841 2.00000 113 -7.4719 2.00000 114 -7.4294 2.00000 115 -7.4098 2.00000 116 -7.3729 2.00000 117 -7.3480 2.00000 118 -7.3031 2.00000 119 -7.2966 2.00000 120 -7.2618 2.00000 121 -7.2597 2.00000 122 -7.2020 2.00000 123 -7.1598 2.00000 124 -7.1073 2.00000 125 -7.0446 2.00000 126 -6.9176 2.00000 127 -6.8771 2.00000 128 -6.8703 2.00000 129 -6.7586 2.00000 130 -6.7490 2.00000 131 -6.6939 2.00000 132 -6.6210 2.00000 133 -6.6041 2.00000 134 -6.5993 2.00000 135 -6.5105 2.00000 136 -6.4819 2.00000 137 -6.3238 2.00000 138 -6.3012 2.00000 139 -6.2963 2.00000 140 -6.2919 2.00000 141 -6.2619 2.00000 142 -6.1698 2.00000 143 -6.1389 2.00000 144 -6.1203 2.00000 145 -5.9525 2.00000 146 -5.9100 2.00000 147 -5.7171 2.00000 148 -5.7114 2.00000 149 -5.3271 2.00000 150 -5.2185 2.00000 151 -5.2001 2.00000 152 -5.1498 2.00000 153 -4.9462 2.00000 154 -4.9265 2.00000 155 -4.8822 2.00000 156 -4.8280 2.00000 157 -4.7872 2.00000 158 -4.6466 2.00000 159 -4.5833 2.00000 160 -4.5296 2.00000 161 -4.5265 2.00000 162 -4.5229 2.00000 163 -4.4524 2.00000 164 -4.3930 2.00000 165 -4.2878 2.00000 166 -4.2736 2.00000 167 -4.2180 2.00000 168 -4.1943 2.00000 169 -3.8079 2.00000 170 -3.7864 2.00000 171 -3.7673 2.00000 172 -3.6074 2.00000 173 -3.5998 2.00000 174 -3.5451 2.00000 175 -3.4563 2.00000 176 -3.3968 2.00000 177 -3.3760 2.00000 178 -3.3676 2.00000 179 -3.3387 2.00000 180 -3.3294 2.00000 181 -3.3096 2.00000 182 -3.2588 2.00000 183 -3.2284 2.00000 184 -3.1971 2.00000 185 -3.1628 2.00000 186 -3.1572 2.00000 187 -3.1509 2.00000 188 -3.1178 2.00000 189 -3.0908 2.00000 190 -3.0745 2.00000 191 -3.0658 2.00000 192 -3.0300 2.00000 193 -3.0121 2.00000 194 -2.9606 2.00000 195 -2.9473 2.00000 196 -2.9427 2.00000 197 -2.8834 2.00000 198 -2.8169 2.00000 199 -2.8067 2.00000 200 -2.7675 2.00000 201 -2.7136 2.00000 202 -2.6970 2.00000 203 -2.6301 2.00000 204 -2.6244 2.00000 205 -2.6067 2.00000 206 -2.5563 2.00000 207 -2.5388 2.00000 208 -2.5288 2.00000 209 -2.4292 2.00000 210 -2.3471 2.00000 211 -2.2733 2.00000 212 -2.2587 2.00000 213 -2.2347 2.00000 214 -2.2219 2.00000 215 -2.1798 2.00000 216 -2.1571 2.00000 217 -2.1556 2.00000 218 -2.0600 2.00000 219 -2.0047 2.00000 220 -1.9746 2.00000 221 -1.9583 2.00000 222 -1.9291 2.00000 223 -1.8720 2.00000 224 -1.7756 2.00000 225 -1.7745 2.00000 226 -1.7615 2.00000 227 -1.7564 2.00000 228 -1.7361 2.00000 229 -1.5457 2.00000 230 -1.5455 2.00000 231 -1.5212 2.00000 232 -1.4983 2.00000 233 -1.4619 2.00000 234 -1.4595 2.00000 235 -1.4133 2.00000 236 -1.3887 2.00000 237 -1.2966 2.00000 238 -1.2855 2.00000 239 -1.2466 2.00000 240 -1.2221 2.00000 241 -1.1868 2.00000 242 -1.1868 2.00000 243 -1.1540 2.00000 244 -1.1365 2.00000 245 -1.1191 2.00000 246 -1.1172 2.00000 247 -1.0481 2.00000 248 -1.0445 2.00000 249 -1.0244 2.00000 250 -1.0029 2.00000 251 -0.9937 2.00000 252 -0.9621 2.00000 253 -0.9429 2.00000 254 -0.9271 2.00000 255 -0.9259 2.00000 256 -0.9097 2.00000 257 -0.9029 2.00000 258 -0.9010 2.00000 259 -0.8789 2.00000 260 -0.8579 2.00000 261 -0.8576 2.00000 262 -0.8330 2.00000 263 -0.8322 2.00000 264 -0.8055 2.00000 265 -0.7957 2.00000 266 -0.7812 2.00000 267 -0.7549 2.00000 268 -0.7281 2.00000 269 -0.7159 2.00000 270 -0.7073 2.00000 271 -0.6890 2.00000 272 -0.6437 2.00000 273 -0.6323 2.00000 274 -0.6251 2.00000 275 -0.6217 2.00000 276 -0.5840 2.00000 277 -0.5387 2.00000 278 -0.4813 2.00000 279 -0.3288 2.00000 280 -0.3257 2.00000 281 5.5212 0.00000 282 5.7050 0.00000 283 5.9542 0.00000 284 6.0173 0.00000 285 6.0752 0.00000 286 6.2237 0.00000 287 6.4137 0.00000 288 6.7160 0.00000 289 6.9936 0.00000 290 7.0251 0.00000 291 7.1950 0.00000 292 7.2176 0.00000 293 7.2446 0.00000 294 7.3155 0.00000 295 7.3442 0.00000 296 7.3660 0.00000 297 7.4081 0.00000 298 7.4082 0.00000 299 7.4647 0.00000 300 7.5942 0.00000 301 7.6095 0.00000 302 7.6651 0.00000 303 7.7704 0.00000 304 7.7917 0.00000 305 7.7953 0.00000 306 7.8485 0.00000 307 7.8790 0.00000 308 7.9020 0.00000 309 7.9334 0.00000 310 8.0052 0.00000 311 8.0152 0.00000 312 8.1021 0.00000 313 8.1071 0.00000 314 8.1382 0.00000 315 8.1628 0.00000 316 8.1708 0.00000 317 8.1861 0.00000 318 8.2415 0.00000 319 8.2749 0.00000 320 8.2810 0.00000 321 8.3261 0.00000 322 8.3551 0.00000 323 8.3923 0.00000 324 8.4156 0.00000 325 8.4418 0.00000 326 8.4630 0.00000 327 8.4885 0.00000 328 8.5567 0.00000 329 8.5832 0.00000 330 8.5950 0.00000 331 8.6390 0.00000 332 8.6575 0.00000 333 8.7226 0.00000 334 8.7655 0.00000 335 8.7901 0.00000 336 8.8083 0.00000 337 8.8324 0.00000 338 8.8711 0.00000 339 8.8798 0.00000 340 8.9125 0.00000 341 8.9372 0.00000 342 8.9495 0.00000 343 8.9618 0.00000 344 9.0893 0.00000 345 9.0964 0.00000 346 9.1354 0.00000 347 9.1903 0.00000 348 9.2561 0.00000 349 9.2771 0.00000 350 9.2825 0.00000 351 9.2940 0.00000 352 9.3182 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.727 0.164 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.164 -2.169 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.711 0.000 -0.000 -16.465 0.000 -0.000 -0.001 -0.001 0.000 -16.714 0.001 0.000 -16.469 0.001 -0.001 -0.002 -0.000 0.001 -16.713 -0.000 0.001 -16.468 0.000 0.000 -16.465 0.000 -0.000 -16.217 0.000 -0.000 -0.001 -0.001 0.000 -16.469 0.001 0.000 -16.220 0.001 -0.001 -0.002 -0.000 0.001 -16.468 -0.000 0.001 -16.219 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.019 -0.028 0.000 0.019 0.028 0.000 0.000 0.001 -0.001 0.001 -0.006 0.228 0.000 0.096 0.024 0.000 -0.083 -0.008 0.000 0.000 0.000 -0.001 -0.001 0.000 0.000 3.467 0.000 0.000 -1.433 0.000 0.000 0.037 0.010 0.000 0.000 0.000 -0.019 0.096 0.000 3.262 0.006 0.000 -1.270 0.006 0.000 0.000 0.036 -0.012 -0.006 -0.028 0.024 0.000 0.006 3.309 0.000 0.006 -1.306 0.000 0.000 -0.019 -0.009 -0.009 0.000 0.000 -1.433 0.000 0.000 1.411 0.000 0.000 -0.030 -0.009 0.000 0.000 0.000 0.019 -0.083 0.000 -1.270 0.006 0.000 1.288 -0.017 0.000 0.000 -0.029 0.013 0.005 0.028 -0.008 0.000 0.006 -1.306 0.000 -0.017 1.314 0.000 0.000 0.015 0.008 0.011 0.000 0.000 0.037 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.000 0.000 0.036 -0.019 0.000 -0.029 0.015 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.012 -0.009 0.000 0.013 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.006 -0.009 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3003384 Edisp (eV): -12.76843 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.45115 1163.45115 1163.45115 Ewald -5501.90284 -8338.10795 -7266.71687 -0.00000 0.00000 372.78142 Hartree 5780.69469 3866.90904 4340.89361 0.00003 0.00005 246.90306 E(xc) -2509.87694 -2514.21845 -2510.81246 0.00015 0.00003 1.24083 Local -8578.90301 -4029.50693 -5364.92995 0.00167 -0.00007 -597.65945 n-local -688.39836 -696.77046 -687.72706 -0.01476 -0.00066 -2.09728 augment 157.60675 170.32543 155.69988 -0.00028 -0.00014 -0.51024 Kinetic 10191.56830 10393.33264 10183.78264 0.06464 0.00142 -21.46730 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.90562 -14.97293 -13.69429 -0.00000 0.00000 0.35944 ------------------------------------------------------------------------------------- Total 0.33413 0.44155 -0.05335 0.00000 0.00000 -0.44954 in kB 0.36070 0.47667 -0.05759 0.00000 0.00000 -0.48529 external pressure = 0.26 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.15 direct lattice vectors reciprocal lattice vectors 19.744851413 0.000000000 -0.067681190 0.050661697 -0.062638127 0.004545920 9.872425706 7.982358793 -0.033840595 0.000000000 0.125276253 0.000000000 -0.845215667 0.000000000 9.419448554 0.000364017 0.000000000 0.106195991 length of vectors 19.744967411 12.695825551 9.457293512 0.080689577 0.125276253 0.106196615 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.132E-04 0.467E+02 0.129E+03 0.123E-10 -.472E+02 0.657E+00 -.271E-19 0.533E+00 0.287E-02 0.967E-06 0.635E-03 0.130E+03 -.132E-04 -.467E+02 -.129E+03 -.101E-10 0.472E+02 -.657E+00 0.271E-19 -.533E+00 -.287E-02 -.967E-06 -.635E-03 -.134E+03 -.532E-05 0.584E+02 0.133E+03 -.131E-12 -.585E+02 0.499E+00 -.169E-20 0.162E-01 -.661E-02 -.584E-06 0.407E-04 0.134E+03 0.532E-05 -.584E+02 -.133E+03 -.760E-12 0.585E+02 -.499E+00 0.169E-20 -.162E-01 0.661E-02 0.584E-06 -.407E-04 -.392E+02 -.779E+02 -.652E+02 0.387E+02 0.773E+02 0.658E+02 0.458E+00 0.601E+00 -.460E+00 0.332E-03 -.322E-02 0.168E-02 0.392E+02 -.779E+02 0.652E+02 -.387E+02 0.773E+02 -.658E+02 -.458E+00 0.601E+00 0.460E+00 -.332E-03 -.322E-02 -.168E-02 0.392E+02 0.779E+02 0.652E+02 -.387E+02 -.773E+02 -.658E+02 -.458E+00 -.601E+00 0.460E+00 -.332E-03 0.322E-02 -.168E-02 -.392E+02 0.779E+02 -.652E+02 0.387E+02 -.773E+02 0.658E+02 0.458E+00 -.601E+00 -.460E+00 0.332E-03 0.322E-02 0.168E-02 -.694E-12 0.189E-14 -.220E-11 0.111E-12 0.123E-12 0.133E-12 -.151E-27 0.000E+00 0.000E+00 -.134E-12 -.278E-12 0.583E-12 -.563E-14 0.145E-12 0.120E-13 -.780E-13 -.119E-12 -.709E-13 -.789E-29 0.000E+00 0.000E+00 0.606E-12 0.173E-12 -.139E-12 -.465E-13 -.266E-13 -.191E-13 0.681E-12 -.404E-12 -.882E-13 -.410E-28 0.000E+00 0.000E+00 -.450E-13 -.886E-13 0.471E-12 -.554E-12 -.401E-12 0.189E-11 0.308E-14 0.402E-13 -.163E-13 0.110E-28 0.000E+00 0.252E-28 0.314E-12 0.332E-13 0.359E-12 -.115E+01 0.154E+01 0.186E+01 0.110E+01 -.146E+01 -.219E+01 0.461E-01 -.476E-01 0.310E+00 0.574E-04 -.213E-02 0.402E-03 0.115E+01 0.154E+01 -.186E+01 -.110E+01 -.146E+01 0.219E+01 -.461E-01 -.476E-01 -.310E+00 -.578E-04 -.213E-02 -.402E-03 0.115E+01 -.154E+01 -.186E+01 -.110E+01 0.146E+01 0.219E+01 -.461E-01 0.476E-01 -.310E+00 -.574E-04 0.213E-02 -.402E-03 -.115E+01 -.154E+01 0.186E+01 0.110E+01 0.146E+01 -.219E+01 0.461E-01 0.476E-01 0.310E+00 0.578E-04 0.213E-02 0.402E-03 -.555E+02 0.185E+01 -.338E+01 0.544E+02 -.344E+01 0.400E+01 0.120E+01 0.165E+01 -.631E+00 -.272E-02 -.278E-02 -.298E-02 0.555E+02 0.185E+01 0.338E+01 -.544E+02 -.344E+01 -.400E+01 -.120E+01 0.165E+01 0.631E+00 0.272E-02 -.278E-02 0.298E-02 0.555E+02 -.185E+01 0.338E+01 -.544E+02 0.344E+01 -.400E+01 -.120E+01 -.165E+01 0.631E+00 0.272E-02 0.278E-02 0.298E-02 -.555E+02 -.185E+01 -.338E+01 0.544E+02 0.344E+01 0.400E+01 0.120E+01 -.165E+01 -.631E+00 -.272E-02 0.278E-02 -.298E-02 0.482E+02 0.469E+01 0.113E+02 -.511E+02 -.324E+01 -.113E+02 0.268E+01 -.139E+01 0.485E-01 0.128E-03 -.255E-02 0.101E-02 -.482E+02 0.469E+01 -.113E+02 0.511E+02 -.324E+01 0.113E+02 -.268E+01 -.139E+01 -.485E-01 -.129E-03 -.255E-02 -.101E-02 -.482E+02 -.469E+01 -.113E+02 0.511E+02 0.324E+01 0.113E+02 -.268E+01 0.139E+01 -.485E-01 -.128E-03 0.255E-02 -.101E-02 0.482E+02 -.469E+01 0.113E+02 -.511E+02 0.324E+01 -.113E+02 0.268E+01 0.139E+01 0.485E-01 0.129E-03 0.255E-02 0.101E-02 0.124E+02 -.584E-05 -.517E+02 -.128E+02 -.273E-11 0.519E+02 0.341E+00 0.000E+00 -.249E+00 -.803E-02 -.483E-06 0.527E-03 -.124E+02 0.584E-05 0.517E+02 0.128E+02 0.365E-11 -.519E+02 -.341E+00 0.000E+00 0.249E+00 0.803E-02 0.483E-06 -.527E-03 0.336E+02 -.552E-05 0.712E+02 -.342E+02 -.640E-11 -.716E+02 0.622E+00 0.000E+00 0.540E+00 -.657E-02 -.568E-06 0.132E-02 -.336E+02 0.552E-05 -.712E+02 0.342E+02 0.473E-11 0.716E+02 -.622E+00 0.000E+00 -.540E+00 0.657E-02 0.568E-06 -.132E-02 0.164E+02 -.774E+02 0.297E+02 -.167E+02 0.775E+02 -.300E+02 0.307E+00 -.642E-01 0.283E+00 0.623E-03 -.190E-02 0.119E-03 -.164E+02 -.774E+02 -.297E+02 0.167E+02 0.775E+02 0.300E+02 -.307E+00 -.642E-01 -.283E+00 -.624E-03 -.190E-02 -.119E-03 -.164E+02 0.774E+02 -.297E+02 0.167E+02 -.775E+02 0.300E+02 -.307E+00 0.642E-01 -.283E+00 -.623E-03 0.190E-02 -.119E-03 0.164E+02 0.774E+02 0.297E+02 -.167E+02 -.775E+02 -.300E+02 0.307E+00 0.642E-01 0.283E+00 0.624E-03 0.190E-02 0.119E-03 0.238E+02 -.215E+03 0.972E+02 -.340E+02 0.251E+03 -.117E+03 0.101E+02 -.356E+02 0.195E+02 0.848E-03 -.491E-02 -.222E-02 -.238E+02 -.215E+03 -.972E+02 0.340E+02 0.251E+03 0.117E+03 -.101E+02 -.356E+02 -.195E+02 -.849E-03 -.491E-02 0.222E-02 -.238E+02 0.215E+03 -.972E+02 0.340E+02 -.251E+03 0.117E+03 -.101E+02 0.356E+02 -.195E+02 -.848E-03 0.491E-02 0.222E-02 0.238E+02 0.215E+03 0.972E+02 -.340E+02 -.251E+03 -.117E+03 0.101E+02 0.356E+02 0.195E+02 0.849E-03 0.491E-02 -.222E-02 0.895E+01 0.228E+03 0.110E+03 -.176E+02 -.265E+03 -.132E+03 0.869E+01 0.365E+02 0.216E+02 -.465E-02 -.378E-02 -.187E-02 -.895E+01 0.228E+03 -.110E+03 0.176E+02 -.265E+03 0.132E+03 -.869E+01 0.365E+02 -.216E+02 0.465E-02 -.378E-02 0.187E-02 -.895E+01 -.228E+03 -.110E+03 0.176E+02 0.265E+03 0.132E+03 -.869E+01 -.365E+02 -.216E+02 0.465E-02 0.378E-02 0.187E-02 0.895E+01 -.228E+03 0.110E+03 -.176E+02 0.265E+03 -.132E+03 0.869E+01 -.365E+02 0.216E+02 -.465E-02 0.378E-02 -.187E-02 0.350E+02 0.403E+01 -.233E+03 -.492E+02 -.441E+01 0.274E+03 0.143E+02 0.327E+00 -.415E+02 0.144E-02 -.408E-02 -.384E-03 -.350E+02 0.403E+01 0.233E+03 0.492E+02 -.441E+01 -.274E+03 -.143E+02 0.327E+00 0.415E+02 -.144E-02 -.408E-02 0.384E-03 -.350E+02 -.403E+01 0.233E+03 0.492E+02 0.441E+01 -.274E+03 -.143E+02 -.327E+00 0.415E+02 -.144E-02 0.408E-02 0.384E-03 0.350E+02 -.403E+01 -.233E+03 -.492E+02 0.441E+01 0.274E+03 0.143E+02 -.327E+00 -.415E+02 0.144E-02 0.408E-02 -.384E-03 -.116E+02 -.200E+03 0.108E+03 0.302E+01 0.234E+03 -.126E+03 0.857E+01 -.340E+02 0.181E+02 -.919E-03 -.478E-02 -.124E-02 0.116E+02 -.200E+03 -.108E+03 -.302E+01 0.234E+03 0.126E+03 -.857E+01 -.340E+02 -.181E+02 0.918E-03 -.478E-02 0.124E-02 0.116E+02 0.200E+03 -.108E+03 -.302E+01 -.234E+03 0.126E+03 -.857E+01 0.340E+02 -.181E+02 0.919E-03 0.478E-02 0.124E-02 -.116E+02 0.200E+03 0.108E+03 0.302E+01 -.234E+03 -.126E+03 0.857E+01 0.340E+02 0.181E+02 -.918E-03 0.478E-02 -.124E-02 0.133E+02 0.196E+03 0.106E+03 -.238E+02 -.228E+03 -.123E+03 0.105E+02 0.322E+02 0.172E+02 -.326E-02 -.453E-02 0.784E-03 -.133E+02 0.196E+03 -.106E+03 0.238E+02 -.228E+03 0.123E+03 -.105E+02 0.322E+02 -.172E+02 0.326E-02 -.453E-02 -.784E-03 -.133E+02 -.196E+03 -.106E+03 0.238E+02 0.228E+03 0.123E+03 -.105E+02 -.322E+02 -.172E+02 0.326E-02 0.453E-02 -.784E-03 0.133E+02 -.196E+03 0.106E+03 -.238E+02 0.228E+03 -.123E+03 0.105E+02 -.322E+02 0.172E+02 -.326E-02 0.453E-02 0.784E-03 0.262E+02 0.876E+00 -.222E+03 -.384E+02 -.284E-01 0.261E+03 0.122E+02 -.852E+00 -.394E+02 -.472E-02 -.583E-02 0.195E-02 -.262E+02 0.876E+00 0.222E+03 0.384E+02 -.284E-01 -.261E+03 -.122E+02 -.852E+00 0.394E+02 0.471E-02 -.583E-02 -.195E-02 -.262E+02 -.876E+00 0.222E+03 0.384E+02 0.284E-01 -.261E+03 -.122E+02 0.852E+00 0.394E+02 0.472E-02 0.583E-02 -.195E-02 0.262E+02 -.876E+00 -.222E+03 -.384E+02 0.284E-01 0.261E+03 0.122E+02 0.852E+00 -.394E+02 -.471E-02 0.583E-02 0.195E-02 -.246E+03 -.485E+02 -.111E+02 0.287E+03 0.551E+02 0.148E+02 -.402E+02 -.658E+01 -.369E+01 0.616E-03 -.695E-03 0.193E-02 0.246E+03 -.485E+02 0.111E+02 -.287E+03 0.551E+02 -.148E+02 0.402E+02 -.658E+01 0.369E+01 -.616E-03 -.696E-03 -.193E-02 0.246E+03 0.485E+02 0.111E+02 -.287E+03 -.551E+02 -.148E+02 0.402E+02 0.658E+01 0.369E+01 -.616E-03 0.695E-03 -.193E-02 -.246E+03 0.485E+02 -.111E+02 0.287E+03 -.551E+02 0.148E+02 -.402E+02 0.658E+01 -.369E+01 0.616E-03 0.696E-03 0.193E-02 -.276E+03 0.188E+02 -.735E+00 0.323E+03 -.201E+02 0.121E+01 -.474E+02 0.130E+01 -.479E+00 -.583E-02 -.138E-02 -.114E-02 0.276E+03 0.188E+02 0.735E+00 -.323E+03 -.201E+02 -.121E+01 0.474E+02 0.130E+01 0.479E+00 0.583E-02 -.138E-02 0.114E-02 0.276E+03 -.188E+02 0.735E+00 -.323E+03 0.201E+02 -.121E+01 0.474E+02 -.130E+01 0.479E+00 0.583E-02 0.138E-02 0.114E-02 -.276E+03 -.188E+02 -.735E+00 0.323E+03 0.201E+02 0.121E+01 -.474E+02 -.130E+01 -.479E+00 -.583E-02 0.138E-02 -.114E-02 -.620E+01 -.228E-05 -.117E+03 -.964E+01 -.490E-11 0.845E+02 0.159E+02 0.000E+00 0.323E+02 -.104E-01 0.127E-07 0.187E-02 0.620E+01 0.228E-05 0.117E+03 0.964E+01 0.398E-11 -.845E+02 -.159E+02 0.000E+00 -.323E+02 0.104E-01 -.127E-07 -.187E-02 -.635E+00 0.727E-05 -.102E+03 -.309E+01 -.363E-11 0.693E+02 0.379E+01 0.000E+00 0.329E+02 -.179E-02 0.370E-06 0.216E-02 0.635E+00 -.727E-05 0.102E+03 0.309E+01 0.413E-11 -.693E+02 -.379E+01 0.000E+00 -.329E+02 0.179E-02 -.370E-06 -.216E-02 0.220E+02 0.519E+02 -.255E+00 -.279E+02 -.193E+02 -.881E+01 0.592E+01 -.327E+02 0.910E+01 -.552E-03 0.133E-02 0.377E-02 -.220E+02 0.519E+02 0.255E+00 0.279E+02 -.193E+02 0.881E+01 -.592E+01 -.327E+02 -.910E+01 0.552E-03 0.133E-02 -.377E-02 -.220E+02 -.519E+02 0.255E+00 0.279E+02 0.193E+02 0.881E+01 -.592E+01 0.327E+02 -.910E+01 0.552E-03 -.133E-02 -.377E-02 0.220E+02 -.519E+02 -.255E+00 -.279E+02 0.193E+02 -.881E+01 0.592E+01 0.327E+02 0.910E+01 -.552E-03 -.133E-02 0.377E-02 0.193E+02 -.109E+03 0.137E+03 -.561E+02 0.104E+03 -.153E+03 0.369E+02 0.593E+01 0.159E+02 -.447E-02 -.437E-02 0.664E-02 -.193E+02 -.109E+03 -.137E+03 0.561E+02 0.104E+03 0.153E+03 -.369E+02 0.593E+01 -.159E+02 0.447E-02 -.437E-02 -.664E-02 -.193E+02 0.109E+03 -.137E+03 0.561E+02 -.104E+03 0.153E+03 -.369E+02 -.593E+01 -.159E+02 0.447E-02 0.437E-02 -.664E-02 0.193E+02 0.109E+03 0.137E+03 -.561E+02 -.104E+03 -.153E+03 0.369E+02 -.593E+01 0.159E+02 -.447E-02 0.437E-02 0.664E-02 0.243E+02 0.109E+03 0.965E+02 -.608E+02 -.965E+02 -.975E+02 0.366E+02 -.123E+02 0.921E+00 -.433E-02 -.406E-02 -.452E-02 -.243E+02 0.109E+03 -.965E+02 0.608E+02 -.965E+02 0.975E+02 -.366E+02 -.123E+02 -.921E+00 0.433E-02 -.406E-02 0.452E-02 -.243E+02 -.109E+03 -.965E+02 0.608E+02 0.965E+02 0.975E+02 -.366E+02 0.123E+02 -.921E+00 0.433E-02 0.406E-02 0.452E-02 0.243E+02 -.109E+03 0.965E+02 -.608E+02 0.965E+02 -.975E+02 0.366E+02 0.123E+02 0.921E+00 -.433E-02 0.406E-02 -.452E-02 -.203E+02 0.341E+02 -.266E+02 0.424E+02 -.125E+02 0.390E+02 -.222E+02 -.217E+02 -.124E+02 -.409E-02 -.313E-02 0.142E-02 0.203E+02 0.341E+02 0.266E+02 -.424E+02 -.125E+02 -.390E+02 0.222E+02 -.217E+02 0.124E+02 0.409E-02 -.313E-02 -.142E-02 0.203E+02 -.341E+02 0.266E+02 -.424E+02 0.125E+02 -.390E+02 0.222E+02 0.217E+02 0.124E+02 0.409E-02 0.313E-02 -.142E-02 -.203E+02 -.341E+02 -.266E+02 0.424E+02 0.125E+02 0.390E+02 -.222E+02 0.217E+02 -.124E+02 -.409E-02 0.313E-02 0.142E-02 0.306E+02 0.162E-04 -.517E+02 -.585E+02 0.292E-11 0.289E+02 0.279E+02 0.136E-19 0.229E+02 0.571E-02 0.582E-06 -.335E-02 -.306E+02 -.162E-04 0.517E+02 0.585E+02 -.244E-11 -.289E+02 -.279E+02 -.136E-19 -.229E+02 -.571E-02 -.582E-06 0.335E-02 -.736E+02 -.397E-05 -.337E+02 0.816E+02 -.914E-12 0.349E+02 -.793E+01 0.000E+00 -.121E+01 -.529E-03 -.356E-07 0.479E-03 0.736E+02 0.397E-05 0.337E+02 -.816E+02 0.736E-12 -.349E+02 0.793E+01 0.000E+00 0.121E+01 0.529E-03 0.356E-07 -.479E-03 0.281E+02 -.500E-06 -.937E+02 -.318E+02 -.786E-12 0.101E+03 0.359E+01 0.339E-20 -.768E+01 -.456E-03 0.367E-08 0.388E-03 -.281E+02 0.500E-06 0.937E+02 0.318E+02 0.623E-12 -.101E+03 -.359E+01 -.339E-20 0.768E+01 0.456E-03 -.367E-08 -.388E-03 -.528E+02 -.583E-06 -.370E+02 0.594E+02 0.267E-12 0.399E+02 -.666E+01 0.424E-21 -.282E+01 -.508E-03 0.833E-07 -.391E-03 0.528E+02 0.583E-06 0.370E+02 -.594E+02 -.247E-12 -.399E+02 0.666E+01 -.424E-21 0.282E+01 0.508E-03 -.833E-07 0.391E-03 0.487E+02 0.262E-05 -.877E+02 -.539E+02 -.540E-12 0.944E+02 0.523E+01 0.000E+00 -.663E+01 0.311E-03 0.269E-07 -.704E-03 -.487E+02 -.262E-05 0.877E+02 0.539E+02 0.627E-12 -.944E+02 -.523E+01 0.000E+00 0.663E+01 -.311E-03 -.269E-07 0.704E-03 -.355E+02 0.284E+02 -.484E+02 0.399E+02 -.304E+02 0.536E+02 -.436E+01 0.203E+01 -.517E+01 -.470E-03 0.365E-04 0.722E-04 0.355E+02 0.284E+02 0.484E+02 -.399E+02 -.304E+02 -.536E+02 0.436E+01 0.203E+01 0.517E+01 0.470E-03 0.366E-04 -.721E-04 0.355E+02 -.284E+02 0.484E+02 -.399E+02 0.304E+02 -.536E+02 0.436E+01 -.203E+01 0.517E+01 0.470E-03 -.365E-04 -.722E-04 -.355E+02 -.284E+02 -.484E+02 0.399E+02 0.304E+02 0.536E+02 -.436E+01 -.203E+01 -.517E+01 -.470E-03 -.366E-04 0.721E-04 0.384E+02 0.653E+02 0.220E+02 -.424E+02 -.714E+02 -.241E+02 0.397E+01 0.610E+01 0.211E+01 -.124E-02 -.765E-03 -.186E-03 -.384E+02 0.653E+02 -.220E+02 0.424E+02 -.714E+02 0.241E+02 -.397E+01 0.610E+01 -.211E+01 0.124E-02 -.765E-03 0.186E-03 -.384E+02 -.653E+02 -.220E+02 0.424E+02 0.714E+02 0.241E+02 -.397E+01 -.610E+01 -.211E+01 0.124E-02 0.765E-03 0.186E-03 0.384E+02 -.653E+02 0.220E+02 -.424E+02 0.714E+02 -.241E+02 0.397E+01 -.610E+01 0.211E+01 -.124E-02 0.765E-03 -.186E-03 -.618E+02 -.170E+02 0.479E+02 0.686E+02 0.164E+02 -.519E+02 -.682E+01 0.670E+00 0.402E+01 0.941E-04 -.799E-03 0.147E-04 0.618E+02 -.170E+02 -.479E+02 -.686E+02 0.164E+02 0.519E+02 0.682E+01 0.670E+00 -.402E+01 -.943E-04 -.799E-03 -.147E-04 0.618E+02 0.170E+02 -.479E+02 -.686E+02 -.164E+02 0.519E+02 0.682E+01 -.670E+00 -.402E+01 -.941E-04 0.799E-03 -.147E-04 -.618E+02 0.170E+02 0.479E+02 0.686E+02 -.164E+02 -.519E+02 -.682E+01 -.670E+00 0.402E+01 0.943E-04 0.799E-03 0.147E-04 -.244E+02 -.467E+02 -.246E+02 0.262E+02 0.503E+02 0.313E+02 -.182E+01 -.365E+01 -.675E+01 -.203E-03 -.534E-03 0.411E-03 0.244E+02 -.467E+02 0.246E+02 -.262E+02 0.503E+02 -.313E+02 0.182E+01 -.365E+01 0.675E+01 0.203E-03 -.534E-03 -.411E-03 0.244E+02 0.467E+02 0.246E+02 -.262E+02 -.503E+02 -.313E+02 0.182E+01 0.365E+01 0.675E+01 0.203E-03 0.534E-03 -.411E-03 -.244E+02 0.467E+02 -.246E+02 0.262E+02 -.503E+02 0.313E+02 -.182E+01 0.365E+01 -.675E+01 -.203E-03 0.534E-03 0.411E-03 -.493E+02 0.248E+02 0.648E+02 0.545E+02 -.248E+02 -.712E+02 -.524E+01 -.843E-01 0.651E+01 -.108E-02 -.677E-03 -.163E-03 0.493E+02 0.248E+02 -.648E+02 -.545E+02 -.248E+02 0.712E+02 0.524E+01 -.843E-01 -.651E+01 0.108E-02 -.677E-03 0.163E-03 0.493E+02 -.248E+02 -.648E+02 -.545E+02 0.248E+02 0.712E+02 0.524E+01 0.843E-01 -.651E+01 0.108E-02 0.677E-03 0.163E-03 -.493E+02 -.248E+02 0.648E+02 0.545E+02 0.248E+02 -.712E+02 -.524E+01 0.843E-01 0.651E+01 -.108E-02 0.677E-03 -.163E-03 -.329E+02 0.544E+02 -.237E+02 0.360E+02 -.588E+02 0.297E+02 -.303E+01 0.445E+01 -.600E+01 -.807E-03 -.455E-03 -.446E-03 0.329E+02 0.544E+02 0.237E+02 -.360E+02 -.588E+02 -.297E+02 0.303E+01 0.445E+01 0.600E+01 0.807E-03 -.455E-03 0.446E-03 0.329E+02 -.544E+02 0.237E+02 -.360E+02 0.588E+02 -.297E+02 0.303E+01 -.445E+01 0.600E+01 0.807E-03 0.455E-03 0.446E-03 -.329E+02 -.544E+02 -.237E+02 0.360E+02 0.588E+02 0.297E+02 -.303E+01 -.445E+01 -.600E+01 -.807E-03 0.455E-03 -.446E-03 -.390E+00 0.807E+02 -.350E+01 0.868E+00 -.884E+02 0.296E+01 -.475E+00 0.768E+01 0.528E+00 -.101E-02 -.389E-03 -.861E-04 0.390E+00 0.807E+02 0.350E+01 -.868E+00 -.884E+02 -.296E+01 0.475E+00 0.768E+01 -.528E+00 0.101E-02 -.389E-03 0.861E-04 0.390E+00 -.807E+02 0.350E+01 -.868E+00 0.884E+02 -.296E+01 0.475E+00 -.768E+01 -.528E+00 0.101E-02 0.389E-03 0.861E-04 -.390E+00 -.807E+02 -.350E+01 0.868E+00 0.884E+02 0.296E+01 -.475E+00 -.768E+01 0.528E+00 -.101E-02 0.389E-03 -.861E-04 0.446E+02 -.125E+02 0.218E+02 -.513E+02 0.143E+02 -.256E+02 0.669E+01 -.192E+01 0.380E+01 -.903E-03 -.597E-03 -.537E-04 -.446E+02 -.125E+02 -.218E+02 0.513E+02 0.143E+02 0.256E+02 -.669E+01 -.192E+01 -.380E+01 0.903E-03 -.597E-03 0.537E-04 -.446E+02 0.125E+02 -.218E+02 0.513E+02 -.143E+02 0.256E+02 -.669E+01 0.192E+01 -.380E+01 0.903E-03 0.597E-03 0.537E-04 0.446E+02 0.125E+02 0.218E+02 -.513E+02 -.143E+02 -.256E+02 0.669E+01 0.192E+01 0.380E+01 -.903E-03 0.597E-03 -.537E-04 -.598E+02 0.638E-05 0.148E+02 0.669E+02 0.443E-12 -.172E+02 -.707E+01 0.000E+00 0.236E+01 0.591E-03 0.890E-07 -.715E-04 0.598E+02 -.638E-05 -.148E+02 -.669E+02 -.271E-12 0.172E+02 0.707E+01 0.000E+00 -.236E+01 -.591E-03 -.890E-07 0.715E-04 0.131E+02 0.147E-05 -.794E+02 -.135E+02 0.145E-12 0.875E+02 0.447E+00 0.000E+00 -.808E+01 0.450E-03 0.639E-07 0.129E-03 -.131E+02 -.147E-05 0.794E+02 0.135E+02 -.522E-13 -.875E+02 -.447E+00 0.000E+00 0.808E+01 -.450E-03 -.639E-07 -.129E-03 ----------------------------------------------------------------------------------------------- -.115E-09 0.323E-10 -.199E-09 -.590E-12 -.757E-12 -.384E-12 0.168E-13 0.888E-14 -.142E-13 0.581E-11 -.702E-11 0.270E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39070 0.00000 3.91785 0.007576 -0.000000 0.021802 5.50893 0.00000 5.43392 -0.007576 -0.000000 -0.021802 2.97888 0.00000 8.71073 0.010687 -0.000000 -0.002341 15.92076 0.00000 0.64103 -0.010687 -0.000000 0.002341 22.86707 4.96823 7.84777 0.021745 -0.020371 0.012340 15.77742 4.96823 1.43632 -0.021745 -0.020371 -0.012340 5.90499 3.01413 1.47016 -0.021745 0.020371 -0.012340 12.99464 3.01413 7.88161 0.021745 0.020371 0.012340 9.44982 0.00000 4.67588 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.51361 3.99118 4.69280 0.000000 -0.000000 0.000000 14.38603 3.99118 4.65896 0.000000 -0.000000 0.000000 19.55994 4.00319 2.25328 -0.011322 0.008661 -0.012668 19.08455 4.00319 7.03081 0.011322 0.008661 0.012668 9.21213 3.97917 7.06465 0.011322 -0.008661 0.012668 9.68751 3.97917 2.28712 -0.011322 -0.008661 -0.012668 21.20906 5.27298 4.77579 0.144023 0.046052 0.000637 17.43542 5.27298 4.50829 -0.144023 0.046052 -0.000637 7.56300 2.70938 4.54213 -0.144023 -0.046052 -0.000637 11.33664 2.70938 4.80963 0.144023 -0.046052 0.000637 16.97273 2.72996 9.24843 -0.092857 0.052899 0.054819 21.67175 2.72996 0.03565 0.092857 0.052899 -0.054819 11.79933 5.25240 0.06949 0.092857 -0.052899 -0.054819 7.10031 5.25240 9.28228 -0.092857 -0.052899 0.054819 3.92268 0.00000 2.51184 -0.032058 -0.000000 0.003708 14.97696 0.00000 6.83993 0.032058 -0.000000 -0.003708 2.23135 0.00000 5.62397 0.004675 -0.000000 0.021435 16.66829 0.00000 3.72780 -0.004675 -0.000000 -0.021435 23.27575 6.18588 1.23425 -0.017132 0.002752 -0.004666 15.36874 6.18588 8.04984 0.017132 0.002752 0.004666 5.49631 1.79648 8.08368 0.017132 -0.002752 0.004666 13.40333 1.79648 1.26809 -0.017132 -0.002752 -0.004666 20.35535 3.85911 8.60837 -0.057743 -0.028012 0.010320 18.28914 3.85911 0.67572 0.057743 -0.028012 -0.010320 8.41671 4.12325 0.70956 0.057743 0.028012 -0.010320 10.48292 4.12325 8.64221 -0.057743 0.028012 0.010320 20.79808 4.14380 3.91243 0.004849 -0.028065 0.021339 17.84641 4.14380 5.37165 -0.004849 -0.028065 -0.021339 7.97398 3.83856 5.40549 -0.004849 0.028065 -0.021339 10.92566 3.83856 3.94627 0.004849 0.028065 0.021339 20.63094 5.12445 6.12415 -0.024825 -0.040502 0.013577 18.01355 5.12445 3.15993 0.024825 -0.040502 -0.013577 8.14112 2.85791 3.19377 0.024825 0.040502 -0.013577 10.75851 2.85791 6.15799 -0.024825 0.040502 0.013577 20.76762 6.56634 4.15280 -0.034548 0.051363 0.010770 17.87687 6.56634 5.13129 0.034548 0.051363 -0.010770 8.00444 1.41602 5.16513 0.034548 -0.051363 -0.010770 10.89519 1.41602 4.18664 -0.034548 -0.051363 0.010770 20.31042 1.43866 8.86662 -0.046722 0.012616 0.006171 18.33407 1.43866 0.41747 0.046722 0.012616 -0.006171 8.46164 6.54370 0.45131 0.046722 -0.012616 -0.006171 10.43799 6.54370 8.90046 -0.046722 -0.012616 0.006171 21.14753 2.91585 1.42017 -0.040582 -0.019906 -0.030571 17.49696 2.91585 7.86392 0.040582 -0.019906 0.030571 7.62453 5.06651 7.89776 0.040582 0.019906 0.030571 11.27510 5.06651 1.45401 -0.040582 0.019906 -0.030571 22.69756 5.34706 4.87747 -0.068316 -0.023026 0.016483 15.94693 5.34706 4.40662 0.068316 -0.023026 -0.016483 6.07450 2.63530 4.44046 0.068316 0.023026 -0.016483 12.82513 2.63530 4.91131 -0.068316 0.023026 0.016483 3.39558 2.68334 0.10835 0.051422 -0.031786 0.022304 15.50406 2.68334 9.24342 -0.051422 -0.031786 -0.022304 25.37648 5.29901 9.20958 -0.051422 0.031786 -0.022304 13.26800 5.29901 0.07451 0.051422 0.031786 0.022304 0.74139 0.00000 1.94529 0.051778 -0.000000 0.049205 18.15825 0.00000 7.40648 -0.051778 -0.000000 -0.049205 9.98073 0.00000 6.62785 0.057342 -0.000000 -0.024728 8.91891 0.00000 2.72392 -0.057342 -0.000000 0.024728 3.56659 2.73833 6.04946 0.002905 -0.019744 0.010775 15.33304 2.73833 3.30231 -0.002905 -0.019744 -0.010775 25.20547 5.24403 3.26847 -0.002905 0.019744 -0.010775 13.43902 5.24403 6.01562 0.002905 0.019744 0.010775 20.27031 5.80453 1.51112 0.029458 -0.007101 -0.002198 18.37418 5.80453 7.77296 -0.029458 -0.007101 0.002198 8.50175 2.17783 7.80680 -0.029458 0.007101 0.002198 10.39788 2.17783 1.54497 0.029458 0.007101 -0.002198 19.77330 2.23329 6.19884 -0.008303 -0.004827 -0.015411 18.87118 2.23329 3.08524 0.008303 -0.004827 0.015411 8.99876 5.74907 3.11908 0.008303 0.004827 0.015411 9.90088 5.74907 6.23268 -0.008303 0.004827 -0.015411 3.62616 2.99973 3.14713 -0.057966 -0.057595 -0.026343 15.27347 2.99973 6.20464 0.057966 -0.057595 0.026343 25.14590 4.98263 6.17080 0.057966 0.057595 0.026343 13.49859 4.98263 3.11329 -0.057966 0.057595 -0.026343 12.20497 0.00000 7.94244 0.029673 -0.000000 0.072150 6.69466 0.00000 1.40933 -0.029673 -0.000000 -0.072150 1.71117 0.00000 2.10740 0.044557 -0.000000 -0.048988 17.18847 0.00000 7.24437 -0.044557 -0.000000 0.048988 0.33990 0.00000 2.82971 -0.123008 -0.000000 0.014156 18.55974 0.00000 6.52206 0.123008 -0.000000 -0.014156 10.89668 0.00000 7.03360 -0.080667 -0.000000 0.022152 8.00296 0.00000 2.31817 0.080667 -0.000000 -0.022152 9.38258 0.00000 7.39285 0.006580 -0.000000 0.017993 9.51706 0.00000 1.95892 -0.006580 -0.000000 -0.017993 4.18292 2.42690 6.78037 0.029057 0.019458 0.016921 14.71672 2.42690 2.57140 -0.029057 0.019458 -0.016921 24.58915 5.55546 2.53756 -0.029057 -0.019458 -0.016921 14.05534 5.55546 6.74653 0.029057 -0.019458 0.016921 3.05892 1.92717 5.78197 0.020783 0.024086 0.011789 15.84072 1.92717 3.56980 -0.020783 0.024086 -0.011789 25.71314 6.05519 3.53596 -0.020783 -0.024086 -0.011789 12.93134 6.05519 5.74812 0.020783 -0.024086 0.011789 21.12937 5.72433 1.03175 -0.037425 0.001344 0.035452 17.51512 5.72433 8.25233 0.037425 0.001344 -0.035452 7.64269 2.25803 8.28617 0.037425 -0.001344 -0.035452 11.25694 2.25803 1.06559 -0.037425 -0.001344 0.035452 20.51921 6.25793 2.35264 0.008695 0.001158 0.039508 18.12527 6.25793 6.93145 -0.008695 0.001158 -0.039508 8.25285 1.72442 6.96529 -0.008695 -0.001158 -0.039508 10.64679 1.72442 2.38648 0.008695 -0.001158 0.039508 20.40479 2.23652 5.45450 -0.039867 0.007431 0.027121 18.23970 2.23652 3.82959 0.039867 0.007431 -0.027121 8.36728 5.74584 3.86343 0.039867 -0.007431 -0.027121 10.53236 5.74584 5.48834 -0.039867 -0.007431 0.027121 20.16611 1.68896 6.91911 0.009435 0.013344 -0.039264 18.47838 1.68896 2.36498 -0.009435 0.013344 0.039264 8.60595 6.29340 2.39882 -0.009435 -0.013344 0.039264 10.29368 6.29340 6.95295 0.009435 -0.013344 -0.039264 3.67957 2.01371 3.07399 0.028953 0.016497 0.002476 15.22007 2.01371 6.27777 -0.028953 0.016497 -0.002476 25.09249 5.96865 6.24393 -0.028953 -0.016497 -0.002476 13.55200 5.96865 3.04015 0.028953 -0.016497 0.002476 22.53468 3.22620 2.60397 0.001213 -0.004880 0.020509 16.10980 3.22620 6.68012 -0.001213 -0.004880 -0.020509 6.23738 4.75615 6.71396 -0.001213 0.004880 -0.020509 12.66226 4.75615 2.63781 0.001213 0.004880 0.020509 13.15568 0.00000 7.65529 0.031448 -0.000000 -0.016041 5.74396 0.00000 1.69647 -0.031448 -0.000000 0.016041 12.17559 0.00000 8.92461 0.020727 -0.000000 -0.041766 6.72404 0.00000 0.42715 -0.020727 -0.000000 0.041766 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1549625579 eV energy without entropy= -689.1549625579 energy(sigma->0) = -689.15496256 d Force = 0.8216499E-03[-0.431E-02, 0.595E-02] d Energy = 0.1009672E-02-0.188E-03 d Force =-0.1190015E+01[-0.119E+01,-0.119E+01] d Ewald =-0.4249222E+01 0.306E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2071538E-02 (-0.4517177E-01) number of electron 559.9999910 magnetization augmentation part 35.1051231 magnetization free energy = -0.676384457215E+03 energy without entropy= -0.676384457215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6857685E-03 (-0.9423435E-03) number of electron 559.9999910 magnetization augmentation part 35.1085354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9699 0.9699 free energy = -0.676385142983E+03 energy without entropy= -0.676385142983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.8883399E-04 (-0.2547453E-04) number of electron 559.9999910 magnetization augmentation part 35.1096028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 1.1025 1.5924 free energy = -0.676385054149E+03 energy without entropy= -0.676385054149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2477310E-04 (-0.1411317E-04) number of electron 559.9999910 magnetization augmentation part 35.1095054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 2.0513 0.9766 0.9766 free energy = -0.676385029376E+03 energy without entropy= -0.676385029376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.1683438E-06 (-0.1905194E-05) number of electron 559.9999910 magnetization augmentation part 35.1095054 magnetization free energy = -0.676385029208E+03 energy without entropy= -0.676385029208E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2054 2 -35.2054 3 -34.9075 4 -34.9075 5 -34.7909 6 -34.7909 7 -34.7909 8 -34.7909 9 -38.8407 10 -38.9928 11 -38.8077 12 -38.8077 13 -38.8193 14 -38.8193 15 -38.8193 16 -38.8193 17 -94.9815 18 -94.9815 19 -94.9815 20 -94.9815 21 -94.6935 22 -94.6935 23 -94.6935 24 -94.6935 25 -93.7227 26 -93.7227 27 -93.2084 28 -93.2084 29 -93.0409 30 -93.0409 31 -93.0409 32 -93.0409 33 -74.2778 34 -74.2778 35 -74.2778 36 -74.2778 37 -74.5098 38 -74.5098 39 -74.5098 40 -74.5098 41 -74.4713 42 -74.4713 43 -74.4713 44 -74.4713 45 -74.6502 46 -74.6502 47 -74.6502 48 -74.6502 49 -74.4482 50 -74.4482 51 -74.4482 52 -74.4482 53 -74.3644 54 -74.3644 55 -74.3644 56 -74.3644 57 -74.5550 58 -74.5550 59 -74.5550 60 -74.5550 61 -74.0078 62 -74.0078 63 -74.0078 64 -74.0078 65 -75.0291 66 -75.0291 67 -74.6391 68 -74.6391 69 -74.9060 70 -74.9060 71 -74.9060 72 -74.9060 73 -74.7408 74 -74.7408 75 -74.7408 76 -74.7408 77 -75.1692 78 -75.1692 79 -75.1692 80 -75.1692 81 -74.9570 82 -74.9570 83 -74.9570 84 -74.9570 85 -74.9242 86 -74.9242 87 -38.5459 88 -38.5459 89 -38.9223 90 -38.9223 91 -37.7750 92 -37.7750 93 -38.7541 94 -38.7541 95 -38.0608 96 -38.0608 97 -38.0608 98 -38.0608 99 -38.3643 100 -38.3642 101 -38.3643 102 -38.3642 103 -38.1791 104 -38.1791 105 -38.1791 106 -38.1791 107 -38.3458 108 -38.3457 109 -38.3458 110 -38.3457 111 -38.8809 112 -38.8808 113 -38.8809 114 -38.8808 115 -38.6547 116 -38.6547 117 -38.6547 118 -38.6547 119 -38.4481 120 -38.4480 121 -38.4481 122 -38.4480 123 -38.2603 124 -38.2603 125 -38.2603 126 -38.2603 127 -38.4054 128 -38.4054 129 -38.5572 130 -38.5572 E-fermi : 0.0041 XC(G=0): -8.6848 alpha+bet : -7.9391 Fermi energy: 0.0041157544 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9316 2.00000 2 -27.9315 2.00000 3 -27.6493 2.00000 4 -27.6493 2.00000 5 -27.5281 2.00000 6 -27.5281 2.00000 7 -27.5227 2.00000 8 -27.5225 2.00000 9 -23.4406 2.00000 10 -23.4310 2.00000 11 -23.3712 2.00000 12 -23.3679 2.00000 13 -23.1296 2.00000 14 -23.1238 2.00000 15 -23.0690 2.00000 16 -23.0641 2.00000 17 -19.9324 2.00000 18 -19.8891 2.00000 19 -19.8847 2.00000 20 -19.8372 2.00000 21 -19.7770 2.00000 22 -19.7556 2.00000 23 -19.7361 2.00000 24 -19.7340 2.00000 25 -19.6927 2.00000 26 -19.6676 2.00000 27 -19.6466 2.00000 28 -19.6453 2.00000 29 -19.5567 2.00000 30 -19.5459 2.00000 31 -19.5450 2.00000 32 -19.5343 2.00000 33 -19.5210 2.00000 34 -19.5153 2.00000 35 -19.4791 2.00000 36 -19.4707 2.00000 37 -19.2841 2.00000 38 -19.2418 2.00000 39 -19.1995 2.00000 40 -19.1985 2.00000 41 -19.1935 2.00000 42 -19.1850 2.00000 43 -19.1726 2.00000 44 -19.1636 2.00000 45 -19.1597 2.00000 46 -19.1579 2.00000 47 -19.0867 2.00000 48 -19.0691 2.00000 49 -19.0647 2.00000 50 -19.0206 2.00000 51 -18.9815 2.00000 52 -18.9441 2.00000 53 -18.9380 2.00000 54 -18.9319 2.00000 55 -18.8839 2.00000 56 -18.8723 2.00000 57 -18.8680 2.00000 58 -18.8674 2.00000 59 -18.8213 2.00000 60 -18.8031 2.00000 61 -18.7646 2.00000 62 -18.7448 2.00000 63 -13.3913 2.00000 64 -13.3897 2.00000 65 -12.8279 2.00000 66 -12.8214 2.00000 67 -12.7896 2.00000 68 -12.7858 2.00000 69 -12.6773 2.00000 70 -12.6747 2.00000 71 -11.4512 2.00000 72 -11.4511 2.00000 73 -11.4367 2.00000 74 -11.4342 2.00000 75 -11.4057 2.00000 76 -11.4057 2.00000 77 -11.1870 2.00000 78 -11.1842 2.00000 79 -11.1604 2.00000 80 -11.1555 2.00000 81 -11.1459 2.00000 82 -11.1458 2.00000 83 -11.1088 2.00000 84 -11.0988 2.00000 85 -11.0818 2.00000 86 -11.0750 2.00000 87 -11.0469 2.00000 88 -11.0444 2.00000 89 -11.0281 2.00000 90 -11.0222 2.00000 91 -11.0208 2.00000 92 -11.0195 2.00000 93 -11.0091 2.00000 94 -11.0070 2.00000 95 -9.4463 2.00000 96 -9.2724 2.00000 97 -9.2442 2.00000 98 -9.0713 2.00000 99 -9.0689 2.00000 100 -8.8246 2.00000 101 -8.8234 2.00000 102 -8.6678 2.00000 103 -7.9992 2.00000 104 -7.8331 2.00000 105 -7.8189 2.00000 106 -7.7053 2.00000 107 -7.6940 2.00000 108 -7.6657 2.00000 109 -7.6255 2.00000 110 -7.5930 2.00000 111 -7.5796 2.00000 112 -7.4840 2.00000 113 -7.4748 2.00000 114 -7.4365 2.00000 115 -7.4217 2.00000 116 -7.4190 2.00000 117 -7.3739 2.00000 118 -7.3321 2.00000 119 -7.2921 2.00000 120 -7.2742 2.00000 121 -7.2664 2.00000 122 -7.2066 2.00000 123 -7.1699 2.00000 124 -7.0544 2.00000 125 -7.0115 2.00000 126 -6.9734 2.00000 127 -6.9643 2.00000 128 -6.8598 2.00000 129 -6.7696 2.00000 130 -6.7419 2.00000 131 -6.6455 2.00000 132 -6.6388 2.00000 133 -6.6209 2.00000 134 -6.5769 2.00000 135 -6.5562 2.00000 136 -6.4900 2.00000 137 -6.3686 2.00000 138 -6.3551 2.00000 139 -6.3425 2.00000 140 -6.2238 2.00000 141 -6.2178 2.00000 142 -6.1962 2.00000 143 -6.0794 2.00000 144 -6.0715 2.00000 145 -5.9341 2.00000 146 -5.9338 2.00000 147 -5.7345 2.00000 148 -5.6951 2.00000 149 -5.3377 2.00000 150 -5.2900 2.00000 151 -5.1764 2.00000 152 -5.1554 2.00000 153 -4.9334 2.00000 154 -4.8841 2.00000 155 -4.8710 2.00000 156 -4.8254 2.00000 157 -4.7981 2.00000 158 -4.6530 2.00000 159 -4.5714 2.00000 160 -4.5692 2.00000 161 -4.5425 2.00000 162 -4.4540 2.00000 163 -4.4287 2.00000 164 -4.3755 2.00000 165 -4.3192 2.00000 166 -4.2895 2.00000 167 -4.1232 2.00000 168 -4.1070 2.00000 169 -3.7978 2.00000 170 -3.7505 2.00000 171 -3.7351 2.00000 172 -3.6748 2.00000 173 -3.6327 2.00000 174 -3.5917 2.00000 175 -3.5218 2.00000 176 -3.4970 2.00000 177 -3.4472 2.00000 178 -3.4462 2.00000 179 -3.3949 2.00000 180 -3.3450 2.00000 181 -3.2664 2.00000 182 -3.2467 2.00000 183 -3.2391 2.00000 184 -3.2365 2.00000 185 -3.1871 2.00000 186 -3.1702 2.00000 187 -3.1579 2.00000 188 -3.1209 2.00000 189 -3.1199 2.00000 190 -3.0902 2.00000 191 -3.0474 2.00000 192 -2.9875 2.00000 193 -2.9594 2.00000 194 -2.9525 2.00000 195 -2.9027 2.00000 196 -2.8473 2.00000 197 -2.8385 2.00000 198 -2.8203 2.00000 199 -2.8183 2.00000 200 -2.7454 2.00000 201 -2.7412 2.00000 202 -2.6637 2.00000 203 -2.5840 2.00000 204 -2.5762 2.00000 205 -2.5530 2.00000 206 -2.5326 2.00000 207 -2.5215 2.00000 208 -2.4888 2.00000 209 -2.4006 2.00000 210 -2.3826 2.00000 211 -2.3156 2.00000 212 -2.2663 2.00000 213 -2.2487 2.00000 214 -2.2254 2.00000 215 -2.1886 2.00000 216 -2.1634 2.00000 217 -2.1274 2.00000 218 -2.1220 2.00000 219 -2.0332 2.00000 220 -2.0051 2.00000 221 -1.9789 2.00000 222 -1.9605 2.00000 223 -1.8912 2.00000 224 -1.7784 2.00000 225 -1.7619 2.00000 226 -1.7532 2.00000 227 -1.7219 2.00000 228 -1.6995 2.00000 229 -1.5836 2.00000 230 -1.5758 2.00000 231 -1.5243 2.00000 232 -1.5175 2.00000 233 -1.4787 2.00000 234 -1.4700 2.00000 235 -1.3921 2.00000 236 -1.3723 2.00000 237 -1.2965 2.00000 238 -1.2694 2.00000 239 -1.2468 2.00000 240 -1.1969 2.00000 241 -1.1808 2.00000 242 -1.1623 2.00000 243 -1.1543 2.00000 244 -1.1449 2.00000 245 -1.1217 2.00000 246 -1.0757 2.00000 247 -1.0751 2.00000 248 -1.0445 2.00000 249 -1.0290 2.00000 250 -1.0286 2.00000 251 -1.0242 2.00000 252 -0.9632 2.00000 253 -0.9505 2.00000 254 -0.9381 2.00000 255 -0.9331 2.00000 256 -0.9062 2.00000 257 -0.8906 2.00000 258 -0.8807 2.00000 259 -0.8743 2.00000 260 -0.8670 2.00000 261 -0.8338 2.00000 262 -0.8300 2.00000 263 -0.8176 2.00000 264 -0.8023 2.00000 265 -0.7868 2.00000 266 -0.7678 2.00000 267 -0.7400 2.00000 268 -0.7131 2.00000 269 -0.7089 2.00000 270 -0.6861 2.00000 271 -0.6374 2.00000 272 -0.6270 2.00000 273 -0.6222 2.00000 274 -0.6162 2.00000 275 -0.5581 2.00000 276 -0.5460 2.00000 277 -0.5365 2.00000 278 -0.5327 2.00000 279 -0.3313 2.00000 280 -0.3183 2.00000 281 4.6717 0.00000 282 5.7932 0.00000 283 6.0132 0.00000 284 6.3385 0.00000 285 6.4387 0.00000 286 6.6166 0.00000 287 6.6568 0.00000 288 6.7253 0.00000 289 6.8676 0.00000 290 6.9376 0.00000 291 7.0723 0.00000 292 7.1160 0.00000 293 7.1450 0.00000 294 7.2334 0.00000 295 7.3099 0.00000 296 7.3377 0.00000 297 7.3742 0.00000 298 7.4785 0.00000 299 7.5717 0.00000 300 7.6601 0.00000 301 7.6943 0.00000 302 7.6964 0.00000 303 7.7649 0.00000 304 7.7722 0.00000 305 7.8137 0.00000 306 7.8454 0.00000 307 7.8583 0.00000 308 7.9132 0.00000 309 7.9246 0.00000 310 8.0261 0.00000 311 8.0527 0.00000 312 8.0690 0.00000 313 8.1069 0.00000 314 8.1070 0.00000 315 8.1668 0.00000 316 8.1682 0.00000 317 8.1944 0.00000 318 8.2138 0.00000 319 8.2254 0.00000 320 8.2751 0.00000 321 8.2863 0.00000 322 8.3011 0.00000 323 8.3549 0.00000 324 8.4385 0.00000 325 8.4584 0.00000 326 8.4703 0.00000 327 8.5196 0.00000 328 8.5289 0.00000 329 8.5577 0.00000 330 8.6472 0.00000 331 8.6943 0.00000 332 8.6987 0.00000 333 8.7248 0.00000 334 8.7302 0.00000 335 8.7339 0.00000 336 8.7871 0.00000 337 8.8003 0.00000 338 8.8382 0.00000 339 8.9330 0.00000 340 8.9361 0.00000 341 8.9659 0.00000 342 8.9865 0.00000 343 9.0280 0.00000 344 9.0375 0.00000 345 9.0385 0.00000 346 9.0504 0.00000 347 9.1509 0.00000 348 9.1789 0.00000 349 9.2017 0.00000 350 9.2230 0.00000 351 9.2445 0.00000 352 9.3264 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9316 2.00000 2 -27.9316 2.00000 3 -27.6493 2.00000 4 -27.6493 2.00000 5 -27.5281 2.00000 6 -27.5281 2.00000 7 -27.5226 2.00000 8 -27.5226 2.00000 9 -23.4398 2.00000 10 -23.4318 2.00000 11 -23.3720 2.00000 12 -23.3671 2.00000 13 -23.1300 2.00000 14 -23.1233 2.00000 15 -23.0684 2.00000 16 -23.0647 2.00000 17 -19.9322 2.00000 18 -19.8882 2.00000 19 -19.8850 2.00000 20 -19.8390 2.00000 21 -19.7746 2.00000 22 -19.7540 2.00000 23 -19.7375 2.00000 24 -19.7350 2.00000 25 -19.6930 2.00000 26 -19.6674 2.00000 27 -19.6471 2.00000 28 -19.6462 2.00000 29 -19.5580 2.00000 30 -19.5468 2.00000 31 -19.5427 2.00000 32 -19.5334 2.00000 33 -19.5194 2.00000 34 -19.5175 2.00000 35 -19.4748 2.00000 36 -19.4744 2.00000 37 -19.2816 2.00000 38 -19.2446 2.00000 39 -19.2033 2.00000 40 -19.1971 2.00000 41 -19.1945 2.00000 42 -19.1841 2.00000 43 -19.1752 2.00000 44 -19.1635 2.00000 45 -19.1589 2.00000 46 -19.1558 2.00000 47 -19.0822 2.00000 48 -19.0752 2.00000 49 -19.0552 2.00000 50 -19.0268 2.00000 51 -18.9806 2.00000 52 -18.9440 2.00000 53 -18.9390 2.00000 54 -18.9321 2.00000 55 -18.8843 2.00000 56 -18.8713 2.00000 57 -18.8688 2.00000 58 -18.8666 2.00000 59 -18.8209 2.00000 60 -18.8033 2.00000 61 -18.7650 2.00000 62 -18.7447 2.00000 63 -13.3905 2.00000 64 -13.3905 2.00000 65 -12.8252 2.00000 66 -12.8244 2.00000 67 -12.7879 2.00000 68 -12.7874 2.00000 69 -12.6761 2.00000 70 -12.6756 2.00000 71 -11.4514 2.00000 72 -11.4510 2.00000 73 -11.4359 2.00000 74 -11.4350 2.00000 75 -11.4058 2.00000 76 -11.4056 2.00000 77 -11.1857 2.00000 78 -11.1856 2.00000 79 -11.1593 2.00000 80 -11.1589 2.00000 81 -11.1452 2.00000 82 -11.1447 2.00000 83 -11.1045 2.00000 84 -11.1044 2.00000 85 -11.0777 2.00000 86 -11.0777 2.00000 87 -11.0456 2.00000 88 -11.0456 2.00000 89 -11.0258 2.00000 90 -11.0254 2.00000 91 -11.0201 2.00000 92 -11.0200 2.00000 93 -11.0079 2.00000 94 -11.0079 2.00000 95 -9.4342 2.00000 96 -9.3037 2.00000 97 -9.2282 2.00000 98 -9.1066 2.00000 99 -9.0061 2.00000 100 -8.8793 2.00000 101 -8.7861 2.00000 102 -8.6767 2.00000 103 -7.9871 2.00000 104 -7.8650 2.00000 105 -7.8198 2.00000 106 -7.6934 2.00000 107 -7.6794 2.00000 108 -7.6614 2.00000 109 -7.6209 2.00000 110 -7.6175 2.00000 111 -7.5416 2.00000 112 -7.5383 2.00000 113 -7.4432 2.00000 114 -7.4219 2.00000 115 -7.4123 2.00000 116 -7.4012 2.00000 117 -7.3744 2.00000 118 -7.3623 2.00000 119 -7.2868 2.00000 120 -7.2832 2.00000 121 -7.2539 2.00000 122 -7.2162 2.00000 123 -7.1397 2.00000 124 -7.0691 2.00000 125 -7.0092 2.00000 126 -7.0025 2.00000 127 -6.9684 2.00000 128 -6.9250 2.00000 129 -6.7325 2.00000 130 -6.7027 2.00000 131 -6.6845 2.00000 132 -6.6416 2.00000 133 -6.5867 2.00000 134 -6.5741 2.00000 135 -6.5299 2.00000 136 -6.4898 2.00000 137 -6.4119 2.00000 138 -6.3663 2.00000 139 -6.3145 2.00000 140 -6.2373 2.00000 141 -6.2113 2.00000 142 -6.1985 2.00000 143 -6.0750 2.00000 144 -6.0731 2.00000 145 -5.9415 2.00000 146 -5.9243 2.00000 147 -5.7259 2.00000 148 -5.7043 2.00000 149 -5.3236 2.00000 150 -5.2991 2.00000 151 -5.1982 2.00000 152 -5.1504 2.00000 153 -4.9152 2.00000 154 -4.8966 2.00000 155 -4.8631 2.00000 156 -4.8175 2.00000 157 -4.7531 2.00000 158 -4.7104 2.00000 159 -4.5669 2.00000 160 -4.5662 2.00000 161 -4.4991 2.00000 162 -4.4786 2.00000 163 -4.4164 2.00000 164 -4.3985 2.00000 165 -4.3119 2.00000 166 -4.3105 2.00000 167 -4.1328 2.00000 168 -4.1026 2.00000 169 -3.8084 2.00000 170 -3.7643 2.00000 171 -3.7147 2.00000 172 -3.6746 2.00000 173 -3.6216 2.00000 174 -3.5887 2.00000 175 -3.5499 2.00000 176 -3.4976 2.00000 177 -3.4660 2.00000 178 -3.4373 2.00000 179 -3.3832 2.00000 180 -3.3701 2.00000 181 -3.2533 2.00000 182 -3.2499 2.00000 183 -3.2274 2.00000 184 -3.2153 2.00000 185 -3.1663 2.00000 186 -3.1572 2.00000 187 -3.1572 2.00000 188 -3.1508 2.00000 189 -3.1126 2.00000 190 -3.0916 2.00000 191 -3.0523 2.00000 192 -2.9677 2.00000 193 -2.9635 2.00000 194 -2.9321 2.00000 195 -2.9107 2.00000 196 -2.8954 2.00000 197 -2.8633 2.00000 198 -2.8284 2.00000 199 -2.8004 2.00000 200 -2.7383 2.00000 201 -2.6897 2.00000 202 -2.6806 2.00000 203 -2.5829 2.00000 204 -2.5639 2.00000 205 -2.5489 2.00000 206 -2.5409 2.00000 207 -2.5100 2.00000 208 -2.4958 2.00000 209 -2.4112 2.00000 210 -2.3795 2.00000 211 -2.2969 2.00000 212 -2.2964 2.00000 213 -2.2223 2.00000 214 -2.2150 2.00000 215 -2.1892 2.00000 216 -2.1642 2.00000 217 -2.1300 2.00000 218 -2.1113 2.00000 219 -2.0964 2.00000 220 -1.9990 2.00000 221 -1.9797 2.00000 222 -1.9500 2.00000 223 -1.8723 2.00000 224 -1.7746 2.00000 225 -1.7742 2.00000 226 -1.7566 2.00000 227 -1.7217 2.00000 228 -1.7110 2.00000 229 -1.5780 2.00000 230 -1.5772 2.00000 231 -1.5138 2.00000 232 -1.5065 2.00000 233 -1.4927 2.00000 234 -1.4398 2.00000 235 -1.3932 2.00000 236 -1.3850 2.00000 237 -1.3035 2.00000 238 -1.2635 2.00000 239 -1.2583 2.00000 240 -1.1896 2.00000 241 -1.1774 2.00000 242 -1.1603 2.00000 243 -1.1520 2.00000 244 -1.1323 2.00000 245 -1.1248 2.00000 246 -1.0877 2.00000 247 -1.0870 2.00000 248 -1.0710 2.00000 249 -1.0216 2.00000 250 -1.0035 2.00000 251 -0.9979 2.00000 252 -0.9844 2.00000 253 -0.9839 2.00000 254 -0.9507 2.00000 255 -0.9208 2.00000 256 -0.9100 2.00000 257 -0.8966 2.00000 258 -0.8818 2.00000 259 -0.8716 2.00000 260 -0.8513 2.00000 261 -0.8413 2.00000 262 -0.8200 2.00000 263 -0.7945 2.00000 264 -0.7752 2.00000 265 -0.7662 2.00000 266 -0.7638 2.00000 267 -0.7578 2.00000 268 -0.7503 2.00000 269 -0.7035 2.00000 270 -0.7001 2.00000 271 -0.6634 2.00000 272 -0.6304 2.00000 273 -0.6293 2.00000 274 -0.6066 2.00000 275 -0.5612 2.00000 276 -0.5515 2.00000 277 -0.5451 2.00000 278 -0.4860 2.00000 279 -0.3394 2.00000 280 -0.3289 2.00000 281 5.0327 0.00000 282 5.1826 0.00000 283 6.1112 0.00000 284 6.2168 0.00000 285 6.4652 0.00000 286 6.6491 0.00000 287 6.6647 0.00000 288 6.7635 0.00000 289 6.9213 0.00000 290 7.0162 0.00000 291 7.1189 0.00000 292 7.2123 0.00000 293 7.2780 0.00000 294 7.3191 0.00000 295 7.3377 0.00000 296 7.3505 0.00000 297 7.3985 0.00000 298 7.5183 0.00000 299 7.5598 0.00000 300 7.5887 0.00000 301 7.6456 0.00000 302 7.6529 0.00000 303 7.7319 0.00000 304 7.7624 0.00000 305 7.7955 0.00000 306 7.8116 0.00000 307 7.8953 0.00000 308 7.9401 0.00000 309 7.9426 0.00000 310 7.9567 0.00000 311 7.9769 0.00000 312 8.0204 0.00000 313 8.0706 0.00000 314 8.0708 0.00000 315 8.0966 0.00000 316 8.1308 0.00000 317 8.1663 0.00000 318 8.2299 0.00000 319 8.2410 0.00000 320 8.2825 0.00000 321 8.3368 0.00000 322 8.3603 0.00000 323 8.3978 0.00000 324 8.4269 0.00000 325 8.4578 0.00000 326 8.4886 0.00000 327 8.5049 0.00000 328 8.5334 0.00000 329 8.5652 0.00000 330 8.5737 0.00000 331 8.5784 0.00000 332 8.6680 0.00000 333 8.6713 0.00000 334 8.7115 0.00000 335 8.7560 0.00000 336 8.8110 0.00000 337 8.8194 0.00000 338 8.8639 0.00000 339 8.8880 0.00000 340 8.9576 0.00000 341 8.9610 0.00000 342 9.0113 0.00000 343 9.0209 0.00000 344 9.0527 0.00000 345 9.0611 0.00000 346 9.0628 0.00000 347 9.1564 0.00000 348 9.1829 0.00000 349 9.2074 0.00000 350 9.2419 0.00000 351 9.2522 0.00000 352 9.2701 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9316 2.00000 2 -27.9316 2.00000 3 -27.6493 2.00000 4 -27.6493 2.00000 5 -27.5281 2.00000 6 -27.5281 2.00000 7 -27.5227 2.00000 8 -27.5225 2.00000 9 -23.4390 2.00000 10 -23.4326 2.00000 11 -23.3729 2.00000 12 -23.3662 2.00000 13 -23.1305 2.00000 14 -23.1228 2.00000 15 -23.0680 2.00000 16 -23.0652 2.00000 17 -19.9329 2.00000 18 -19.8885 2.00000 19 -19.8842 2.00000 20 -19.8380 2.00000 21 -19.7724 2.00000 22 -19.7554 2.00000 23 -19.7383 2.00000 24 -19.7365 2.00000 25 -19.6936 2.00000 26 -19.6662 2.00000 27 -19.6494 2.00000 28 -19.6454 2.00000 29 -19.5584 2.00000 30 -19.5477 2.00000 31 -19.5419 2.00000 32 -19.5309 2.00000 33 -19.5218 2.00000 34 -19.5170 2.00000 35 -19.4748 2.00000 36 -19.4744 2.00000 37 -19.2787 2.00000 38 -19.2468 2.00000 39 -19.2092 2.00000 40 -19.1999 2.00000 41 -19.1895 2.00000 42 -19.1838 2.00000 43 -19.1775 2.00000 44 -19.1611 2.00000 45 -19.1602 2.00000 46 -19.1548 2.00000 47 -19.0797 2.00000 48 -19.0723 2.00000 49 -19.0503 2.00000 50 -19.0347 2.00000 51 -18.9818 2.00000 52 -18.9435 2.00000 53 -18.9388 2.00000 54 -18.9324 2.00000 55 -18.8847 2.00000 56 -18.8707 2.00000 57 -18.8694 2.00000 58 -18.8659 2.00000 59 -18.8205 2.00000 60 -18.8035 2.00000 61 -18.7654 2.00000 62 -18.7445 2.00000 63 -13.3913 2.00000 64 -13.3897 2.00000 65 -12.8281 2.00000 66 -12.8215 2.00000 67 -12.7893 2.00000 68 -12.7858 2.00000 69 -12.6776 2.00000 70 -12.6741 2.00000 71 -11.4518 2.00000 72 -11.4508 2.00000 73 -11.4357 2.00000 74 -11.4351 2.00000 75 -11.4059 2.00000 76 -11.4056 2.00000 77 -11.1868 2.00000 78 -11.1843 2.00000 79 -11.1599 2.00000 80 -11.1566 2.00000 81 -11.1468 2.00000 82 -11.1454 2.00000 83 -11.1092 2.00000 84 -11.0982 2.00000 85 -11.0814 2.00000 86 -11.0760 2.00000 87 -11.0473 2.00000 88 -11.0440 2.00000 89 -11.0285 2.00000 90 -11.0215 2.00000 91 -11.0203 2.00000 92 -11.0203 2.00000 93 -11.0091 2.00000 94 -11.0070 2.00000 95 -9.4458 2.00000 96 -9.2670 2.00000 97 -9.2350 2.00000 98 -9.0845 2.00000 99 -9.0452 2.00000 100 -8.8607 2.00000 101 -8.8566 2.00000 102 -8.6195 2.00000 103 -7.9916 2.00000 104 -7.8488 2.00000 105 -7.8262 2.00000 106 -7.7154 2.00000 107 -7.6849 2.00000 108 -7.6616 2.00000 109 -7.6252 2.00000 110 -7.6039 2.00000 111 -7.5944 2.00000 112 -7.4504 2.00000 113 -7.4439 2.00000 114 -7.4265 2.00000 115 -7.4263 2.00000 116 -7.4111 2.00000 117 -7.3647 2.00000 118 -7.3408 2.00000 119 -7.2850 2.00000 120 -7.2646 2.00000 121 -7.2539 2.00000 122 -7.2527 2.00000 123 -7.1834 2.00000 124 -7.0703 2.00000 125 -7.0048 2.00000 126 -6.9761 2.00000 127 -6.9683 2.00000 128 -6.8778 2.00000 129 -6.8035 2.00000 130 -6.7509 2.00000 131 -6.6341 2.00000 132 -6.6194 2.00000 133 -6.5964 2.00000 134 -6.5532 2.00000 135 -6.5261 2.00000 136 -6.5016 2.00000 137 -6.4191 2.00000 138 -6.3636 2.00000 139 -6.3297 2.00000 140 -6.2265 2.00000 141 -6.2113 2.00000 142 -6.1921 2.00000 143 -6.0840 2.00000 144 -6.0675 2.00000 145 -5.9510 2.00000 146 -5.9123 2.00000 147 -5.7172 2.00000 148 -5.7136 2.00000 149 -5.3471 2.00000 150 -5.2515 2.00000 151 -5.2257 2.00000 152 -5.1450 2.00000 153 -4.9273 2.00000 154 -4.9146 2.00000 155 -4.8299 2.00000 156 -4.8149 2.00000 157 -4.7618 2.00000 158 -4.6663 2.00000 159 -4.6282 2.00000 160 -4.5548 2.00000 161 -4.4836 2.00000 162 -4.4726 2.00000 163 -4.4564 2.00000 164 -4.3603 2.00000 165 -4.3260 2.00000 166 -4.3158 2.00000 167 -4.1399 2.00000 168 -4.0973 2.00000 169 -3.8240 2.00000 170 -3.7405 2.00000 171 -3.7355 2.00000 172 -3.6692 2.00000 173 -3.6156 2.00000 174 -3.6116 2.00000 175 -3.4996 2.00000 176 -3.4989 2.00000 177 -3.4957 2.00000 178 -3.4036 2.00000 179 -3.3946 2.00000 180 -3.3837 2.00000 181 -3.2847 2.00000 182 -3.2537 2.00000 183 -3.2187 2.00000 184 -3.2181 2.00000 185 -3.1817 2.00000 186 -3.1563 2.00000 187 -3.1456 2.00000 188 -3.1336 2.00000 189 -3.0911 2.00000 190 -3.0886 2.00000 191 -3.0589 2.00000 192 -2.9950 2.00000 193 -2.9764 2.00000 194 -2.9248 2.00000 195 -2.8962 2.00000 196 -2.8775 2.00000 197 -2.8666 2.00000 198 -2.8202 2.00000 199 -2.7738 2.00000 200 -2.7390 2.00000 201 -2.7066 2.00000 202 -2.6575 2.00000 203 -2.5780 2.00000 204 -2.5717 2.00000 205 -2.5532 2.00000 206 -2.5448 2.00000 207 -2.5368 2.00000 208 -2.4783 2.00000 209 -2.4222 2.00000 210 -2.3777 2.00000 211 -2.3199 2.00000 212 -2.2674 2.00000 213 -2.2200 2.00000 214 -2.1982 2.00000 215 -2.1914 2.00000 216 -2.1756 2.00000 217 -2.1652 2.00000 218 -2.1092 2.00000 219 -2.0205 2.00000 220 -2.0128 2.00000 221 -1.9760 2.00000 222 -1.9633 2.00000 223 -1.8954 2.00000 224 -1.7793 2.00000 225 -1.7732 2.00000 226 -1.7556 2.00000 227 -1.7544 2.00000 228 -1.7007 2.00000 229 -1.5796 2.00000 230 -1.5636 2.00000 231 -1.5081 2.00000 232 -1.5057 2.00000 233 -1.4987 2.00000 234 -1.4344 2.00000 235 -1.3924 2.00000 236 -1.3785 2.00000 237 -1.3024 2.00000 238 -1.2628 2.00000 239 -1.2559 2.00000 240 -1.2253 2.00000 241 -1.1904 2.00000 242 -1.1688 2.00000 243 -1.1456 2.00000 244 -1.1442 2.00000 245 -1.1093 2.00000 246 -1.0962 2.00000 247 -1.0479 2.00000 248 -1.0431 2.00000 249 -1.0350 2.00000 250 -1.0331 2.00000 251 -0.9909 2.00000 252 -0.9844 2.00000 253 -0.9703 2.00000 254 -0.9335 2.00000 255 -0.9320 2.00000 256 -0.8965 2.00000 257 -0.8962 2.00000 258 -0.8837 2.00000 259 -0.8809 2.00000 260 -0.8652 2.00000 261 -0.8481 2.00000 262 -0.8349 2.00000 263 -0.8120 2.00000 264 -0.7846 2.00000 265 -0.7788 2.00000 266 -0.7533 2.00000 267 -0.7385 2.00000 268 -0.7233 2.00000 269 -0.6955 2.00000 270 -0.6906 2.00000 271 -0.6615 2.00000 272 -0.6474 2.00000 273 -0.6320 2.00000 274 -0.6062 2.00000 275 -0.5738 2.00000 276 -0.5512 2.00000 277 -0.5483 2.00000 278 -0.4855 2.00000 279 -0.3354 2.00000 280 -0.3230 2.00000 281 5.2217 0.00000 282 5.4098 0.00000 283 5.4394 0.00000 284 6.0160 0.00000 285 6.5950 0.00000 286 6.6634 0.00000 287 6.8848 0.00000 288 6.9216 0.00000 289 6.9897 0.00000 290 7.0819 0.00000 291 7.1456 0.00000 292 7.1511 0.00000 293 7.3117 0.00000 294 7.3443 0.00000 295 7.3796 0.00000 296 7.3927 0.00000 297 7.3981 0.00000 298 7.4349 0.00000 299 7.4477 0.00000 300 7.5367 0.00000 301 7.6187 0.00000 302 7.7226 0.00000 303 7.7514 0.00000 304 7.8066 0.00000 305 7.8316 0.00000 306 7.8475 0.00000 307 7.8848 0.00000 308 7.8952 0.00000 309 7.9059 0.00000 310 7.9942 0.00000 311 8.0035 0.00000 312 8.0202 0.00000 313 8.0606 0.00000 314 8.0801 0.00000 315 8.0943 0.00000 316 8.1093 0.00000 317 8.1667 0.00000 318 8.1683 0.00000 319 8.1893 0.00000 320 8.2752 0.00000 321 8.2829 0.00000 322 8.3114 0.00000 323 8.4042 0.00000 324 8.4222 0.00000 325 8.4373 0.00000 326 8.4993 0.00000 327 8.5283 0.00000 328 8.5426 0.00000 329 8.5637 0.00000 330 8.6120 0.00000 331 8.6815 0.00000 332 8.7091 0.00000 333 8.7141 0.00000 334 8.7591 0.00000 335 8.7684 0.00000 336 8.7861 0.00000 337 8.8028 0.00000 338 8.8126 0.00000 339 8.8153 0.00000 340 8.8617 0.00000 341 8.9140 0.00000 342 8.9539 0.00000 343 8.9678 0.00000 344 9.0445 0.00000 345 9.0690 0.00000 346 9.0739 0.00000 347 9.0897 0.00000 348 9.1669 0.00000 349 9.1894 0.00000 350 9.2064 0.00000 351 9.2537 0.00000 352 9.2604 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9316 2.00000 2 -27.9315 2.00000 3 -27.6493 2.00000 4 -27.6493 2.00000 5 -27.5281 2.00000 6 -27.5280 2.00000 7 -27.5227 2.00000 8 -27.5225 2.00000 9 -23.4402 2.00000 10 -23.4307 2.00000 11 -23.3710 2.00000 12 -23.3677 2.00000 13 -23.1299 2.00000 14 -23.1241 2.00000 15 -23.0691 2.00000 16 -23.0643 2.00000 17 -19.9408 2.00000 18 -19.8985 2.00000 19 -19.8832 2.00000 20 -19.8246 2.00000 21 -19.7689 2.00000 22 -19.7660 2.00000 23 -19.7310 2.00000 24 -19.7306 2.00000 25 -19.6839 2.00000 26 -19.6762 2.00000 27 -19.6453 2.00000 28 -19.6424 2.00000 29 -19.5701 2.00000 30 -19.5679 2.00000 31 -19.5360 2.00000 32 -19.5226 2.00000 33 -19.5221 2.00000 34 -19.4999 2.00000 35 -19.4787 2.00000 36 -19.4728 2.00000 37 -19.2776 2.00000 38 -19.2405 2.00000 39 -19.1993 2.00000 40 -19.1986 2.00000 41 -19.1934 2.00000 42 -19.1846 2.00000 43 -19.1744 2.00000 44 -19.1683 2.00000 45 -19.1578 2.00000 46 -19.1472 2.00000 47 -19.0824 2.00000 48 -19.0715 2.00000 49 -19.0701 2.00000 50 -19.0255 2.00000 51 -18.9788 2.00000 52 -18.9474 2.00000 53 -18.9390 2.00000 54 -18.9353 2.00000 55 -18.8844 2.00000 56 -18.8733 2.00000 57 -18.8721 2.00000 58 -18.8674 2.00000 59 -18.8204 2.00000 60 -18.8019 2.00000 61 -18.7644 2.00000 62 -18.7448 2.00000 63 -13.3939 2.00000 64 -13.3933 2.00000 65 -12.8279 2.00000 66 -12.8223 2.00000 67 -12.7812 2.00000 68 -12.7796 2.00000 69 -12.6779 2.00000 70 -12.6734 2.00000 71 -11.4524 2.00000 72 -11.4517 2.00000 73 -11.4367 2.00000 74 -11.4346 2.00000 75 -11.4101 2.00000 76 -11.4095 2.00000 77 -11.1862 2.00000 78 -11.1836 2.00000 79 -11.1610 2.00000 80 -11.1558 2.00000 81 -11.1458 2.00000 82 -11.1453 2.00000 83 -11.1104 2.00000 84 -11.0993 2.00000 85 -11.0816 2.00000 86 -11.0748 2.00000 87 -11.0472 2.00000 88 -11.0437 2.00000 89 -11.0272 2.00000 90 -11.0222 2.00000 91 -11.0212 2.00000 92 -11.0208 2.00000 93 -11.0095 2.00000 94 -11.0062 2.00000 95 -9.4015 2.00000 96 -9.2109 2.00000 97 -9.1969 2.00000 98 -9.1079 2.00000 99 -9.0122 2.00000 100 -8.9020 2.00000 101 -8.8974 2.00000 102 -8.7341 2.00000 103 -7.9563 2.00000 104 -7.8903 2.00000 105 -7.8813 2.00000 106 -7.7000 2.00000 107 -7.6943 2.00000 108 -7.6729 2.00000 109 -7.6166 2.00000 110 -7.5898 2.00000 111 -7.5692 2.00000 112 -7.4878 2.00000 113 -7.4753 2.00000 114 -7.4422 2.00000 115 -7.4234 2.00000 116 -7.3970 2.00000 117 -7.3688 2.00000 118 -7.3311 2.00000 119 -7.3073 2.00000 120 -7.2766 2.00000 121 -7.2518 2.00000 122 -7.1709 2.00000 123 -7.1590 2.00000 124 -7.0951 2.00000 125 -7.0500 2.00000 126 -6.9337 2.00000 127 -6.8878 2.00000 128 -6.8833 2.00000 129 -6.7424 2.00000 130 -6.7214 2.00000 131 -6.6968 2.00000 132 -6.6401 2.00000 133 -6.5702 2.00000 134 -6.5541 2.00000 135 -6.5328 2.00000 136 -6.4884 2.00000 137 -6.3684 2.00000 138 -6.3285 2.00000 139 -6.2959 2.00000 140 -6.2666 2.00000 141 -6.2655 2.00000 142 -6.1492 2.00000 143 -6.1373 2.00000 144 -6.1202 2.00000 145 -5.9391 2.00000 146 -5.9248 2.00000 147 -5.7292 2.00000 148 -5.6928 2.00000 149 -5.3457 2.00000 150 -5.2617 2.00000 151 -5.1607 2.00000 152 -5.1319 2.00000 153 -4.9676 2.00000 154 -4.8965 2.00000 155 -4.8284 2.00000 156 -4.8282 2.00000 157 -4.8029 2.00000 158 -4.6485 2.00000 159 -4.5942 2.00000 160 -4.5684 2.00000 161 -4.5258 2.00000 162 -4.5071 2.00000 163 -4.4346 2.00000 164 -4.3513 2.00000 165 -4.2934 2.00000 166 -4.2562 2.00000 167 -4.2132 2.00000 168 -4.1923 2.00000 169 -3.8048 2.00000 170 -3.7842 2.00000 171 -3.7622 2.00000 172 -3.6266 2.00000 173 -3.5911 2.00000 174 -3.5515 2.00000 175 -3.4621 2.00000 176 -3.4257 2.00000 177 -3.4054 2.00000 178 -3.3452 2.00000 179 -3.3401 2.00000 180 -3.3152 2.00000 181 -3.3134 2.00000 182 -3.2393 2.00000 183 -3.2035 2.00000 184 -3.2030 2.00000 185 -3.1753 2.00000 186 -3.1642 2.00000 187 -3.1434 2.00000 188 -3.1326 2.00000 189 -3.1057 2.00000 190 -3.0840 2.00000 191 -3.0664 2.00000 192 -3.0444 2.00000 193 -3.0086 2.00000 194 -2.9633 2.00000 195 -2.9398 2.00000 196 -2.8979 2.00000 197 -2.8966 2.00000 198 -2.8574 2.00000 199 -2.7957 2.00000 200 -2.7763 2.00000 201 -2.7207 2.00000 202 -2.6501 2.00000 203 -2.6264 2.00000 204 -2.6075 2.00000 205 -2.6042 2.00000 206 -2.6002 2.00000 207 -2.5367 2.00000 208 -2.5194 2.00000 209 -2.3999 2.00000 210 -2.3845 2.00000 211 -2.2939 2.00000 212 -2.2424 2.00000 213 -2.2350 2.00000 214 -2.2086 2.00000 215 -2.1848 2.00000 216 -2.1827 2.00000 217 -2.1295 2.00000 218 -2.0343 2.00000 219 -2.0087 2.00000 220 -1.9715 2.00000 221 -1.9448 2.00000 222 -1.9364 2.00000 223 -1.8623 2.00000 224 -1.7834 2.00000 225 -1.7605 2.00000 226 -1.7535 2.00000 227 -1.7356 2.00000 228 -1.7259 2.00000 229 -1.5524 2.00000 230 -1.5516 2.00000 231 -1.5096 2.00000 232 -1.5068 2.00000 233 -1.4969 2.00000 234 -1.4605 2.00000 235 -1.4156 2.00000 236 -1.3973 2.00000 237 -1.2961 2.00000 238 -1.2883 2.00000 239 -1.2573 2.00000 240 -1.1891 2.00000 241 -1.1705 2.00000 242 -1.1505 2.00000 243 -1.1438 2.00000 244 -1.1423 2.00000 245 -1.1277 2.00000 246 -1.0926 2.00000 247 -1.0602 2.00000 248 -1.0347 2.00000 249 -1.0345 2.00000 250 -1.0343 2.00000 251 -0.9876 2.00000 252 -0.9536 2.00000 253 -0.9534 2.00000 254 -0.9462 2.00000 255 -0.9243 2.00000 256 -0.9041 2.00000 257 -0.8987 2.00000 258 -0.8954 2.00000 259 -0.8814 2.00000 260 -0.8681 2.00000 261 -0.8679 2.00000 262 -0.8506 2.00000 263 -0.8310 2.00000 264 -0.8090 2.00000 265 -0.7975 2.00000 266 -0.7645 2.00000 267 -0.7451 2.00000 268 -0.7425 2.00000 269 -0.7141 2.00000 270 -0.7003 2.00000 271 -0.6951 2.00000 272 -0.6373 2.00000 273 -0.6329 2.00000 274 -0.6178 2.00000 275 -0.5617 2.00000 276 -0.5568 2.00000 277 -0.5392 2.00000 278 -0.5319 2.00000 279 -0.3348 2.00000 280 -0.3101 2.00000 281 5.2635 0.00000 282 5.4563 0.00000 283 6.2368 0.00000 284 6.2580 0.00000 285 6.3488 0.00000 286 6.4504 0.00000 287 6.6461 0.00000 288 6.8037 0.00000 289 6.8195 0.00000 290 6.8833 0.00000 291 7.0323 0.00000 292 7.0915 0.00000 293 7.1247 0.00000 294 7.1508 0.00000 295 7.2924 0.00000 296 7.3159 0.00000 297 7.3242 0.00000 298 7.3482 0.00000 299 7.3794 0.00000 300 7.6211 0.00000 301 7.6234 0.00000 302 7.6393 0.00000 303 7.7362 0.00000 304 7.7650 0.00000 305 7.7881 0.00000 306 7.8514 0.00000 307 7.8845 0.00000 308 7.9600 0.00000 309 7.9705 0.00000 310 8.0391 0.00000 311 8.0730 0.00000 312 8.0761 0.00000 313 8.0914 0.00000 314 8.1000 0.00000 315 8.1303 0.00000 316 8.2122 0.00000 317 8.2557 0.00000 318 8.2579 0.00000 319 8.2838 0.00000 320 8.2932 0.00000 321 8.3572 0.00000 322 8.4262 0.00000 323 8.4367 0.00000 324 8.4575 0.00000 325 8.4980 0.00000 326 8.4986 0.00000 327 8.5484 0.00000 328 8.5824 0.00000 329 8.6031 0.00000 330 8.6127 0.00000 331 8.6220 0.00000 332 8.7827 0.00000 333 8.7857 0.00000 334 8.8074 0.00000 335 8.8145 0.00000 336 8.8269 0.00000 337 8.8662 0.00000 338 8.8986 0.00000 339 8.9011 0.00000 340 8.9275 0.00000 341 8.9376 0.00000 342 8.9869 0.00000 343 8.9896 0.00000 344 9.0020 0.00000 345 9.0807 0.00000 346 9.1193 0.00000 347 9.1251 0.00000 348 9.1309 0.00000 349 9.1381 0.00000 350 9.1442 0.00000 351 9.2491 0.00000 352 9.2810 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9316 2.00000 2 -27.9316 2.00000 3 -27.6493 2.00000 4 -27.6493 2.00000 5 -27.5281 2.00000 6 -27.5281 2.00000 7 -27.5226 2.00000 8 -27.5226 2.00000 9 -23.4395 2.00000 10 -23.4315 2.00000 11 -23.3719 2.00000 12 -23.3669 2.00000 13 -23.1304 2.00000 14 -23.1237 2.00000 15 -23.0686 2.00000 16 -23.0648 2.00000 17 -19.9404 2.00000 18 -19.8992 2.00000 19 -19.8833 2.00000 20 -19.8253 2.00000 21 -19.7666 2.00000 22 -19.7642 2.00000 23 -19.7338 2.00000 24 -19.7330 2.00000 25 -19.6807 2.00000 26 -19.6765 2.00000 27 -19.6457 2.00000 28 -19.6451 2.00000 29 -19.5701 2.00000 30 -19.5673 2.00000 31 -19.5371 2.00000 32 -19.5231 2.00000 33 -19.5192 2.00000 34 -19.5035 2.00000 35 -19.4759 2.00000 36 -19.4738 2.00000 37 -19.2748 2.00000 38 -19.2436 2.00000 39 -19.2032 2.00000 40 -19.1962 2.00000 41 -19.1945 2.00000 42 -19.1840 2.00000 43 -19.1761 2.00000 44 -19.1677 2.00000 45 -19.1574 2.00000 46 -19.1476 2.00000 47 -19.0784 2.00000 48 -19.0753 2.00000 49 -19.0607 2.00000 50 -19.0327 2.00000 51 -18.9800 2.00000 52 -18.9475 2.00000 53 -18.9379 2.00000 54 -18.9356 2.00000 55 -18.8849 2.00000 56 -18.8741 2.00000 57 -18.8716 2.00000 58 -18.8666 2.00000 59 -18.8201 2.00000 60 -18.8024 2.00000 61 -18.7648 2.00000 62 -18.7447 2.00000 63 -13.3937 2.00000 64 -13.3934 2.00000 65 -12.8252 2.00000 66 -12.8252 2.00000 67 -12.7805 2.00000 68 -12.7802 2.00000 69 -12.6756 2.00000 70 -12.6754 2.00000 71 -11.4524 2.00000 72 -11.4520 2.00000 73 -11.4360 2.00000 74 -11.4352 2.00000 75 -11.4099 2.00000 76 -11.4096 2.00000 77 -11.1850 2.00000 78 -11.1850 2.00000 79 -11.1597 2.00000 80 -11.1591 2.00000 81 -11.1451 2.00000 82 -11.1445 2.00000 83 -11.1055 2.00000 84 -11.1054 2.00000 85 -11.0777 2.00000 86 -11.0776 2.00000 87 -11.0454 2.00000 88 -11.0453 2.00000 89 -11.0252 2.00000 90 -11.0249 2.00000 91 -11.0211 2.00000 92 -11.0209 2.00000 93 -11.0077 2.00000 94 -11.0076 2.00000 95 -9.4014 2.00000 96 -9.2107 2.00000 97 -9.1949 2.00000 98 -9.1025 2.00000 99 -9.0137 2.00000 100 -8.9111 2.00000 101 -8.8978 2.00000 102 -8.7306 2.00000 103 -7.9554 2.00000 104 -7.8934 2.00000 105 -7.8792 2.00000 106 -7.7032 2.00000 107 -7.7024 2.00000 108 -7.6476 2.00000 109 -7.6230 2.00000 110 -7.5904 2.00000 111 -7.5588 2.00000 112 -7.5464 2.00000 113 -7.4843 2.00000 114 -7.4194 2.00000 115 -7.3938 2.00000 116 -7.3723 2.00000 117 -7.3635 2.00000 118 -7.3550 2.00000 119 -7.2954 2.00000 120 -7.2735 2.00000 121 -7.2511 2.00000 122 -7.1834 2.00000 123 -7.1658 2.00000 124 -7.0954 2.00000 125 -7.0564 2.00000 126 -6.9276 2.00000 127 -6.8909 2.00000 128 -6.8769 2.00000 129 -6.7482 2.00000 130 -6.7173 2.00000 131 -6.7020 2.00000 132 -6.6646 2.00000 133 -6.5608 2.00000 134 -6.5490 2.00000 135 -6.5242 2.00000 136 -6.5120 2.00000 137 -6.3521 2.00000 138 -6.3014 2.00000 139 -6.2918 2.00000 140 -6.2858 2.00000 141 -6.2624 2.00000 142 -6.1441 2.00000 143 -6.1389 2.00000 144 -6.1344 2.00000 145 -5.9370 2.00000 146 -5.9258 2.00000 147 -5.7187 2.00000 148 -5.7038 2.00000 149 -5.3191 2.00000 150 -5.2726 2.00000 151 -5.1596 2.00000 152 -5.1580 2.00000 153 -4.9304 2.00000 154 -4.9223 2.00000 155 -4.8547 2.00000 156 -4.8253 2.00000 157 -4.7371 2.00000 158 -4.7130 2.00000 159 -4.5646 2.00000 160 -4.5401 2.00000 161 -4.5394 2.00000 162 -4.5149 2.00000 163 -4.4122 2.00000 164 -4.4008 2.00000 165 -4.2905 2.00000 166 -4.2642 2.00000 167 -4.2176 2.00000 168 -4.1879 2.00000 169 -3.8136 2.00000 170 -3.7866 2.00000 171 -3.7503 2.00000 172 -3.6103 2.00000 173 -3.5798 2.00000 174 -3.5760 2.00000 175 -3.4770 2.00000 176 -3.4113 2.00000 177 -3.3795 2.00000 178 -3.3465 2.00000 179 -3.3369 2.00000 180 -3.3358 2.00000 181 -3.3217 2.00000 182 -3.2215 2.00000 183 -3.2145 2.00000 184 -3.2104 2.00000 185 -3.1767 2.00000 186 -3.1713 2.00000 187 -3.1534 2.00000 188 -3.1148 2.00000 189 -3.0991 2.00000 190 -3.0813 2.00000 191 -3.0611 2.00000 192 -3.0295 2.00000 193 -3.0220 2.00000 194 -2.9463 2.00000 195 -2.9239 2.00000 196 -2.9153 2.00000 197 -2.8816 2.00000 198 -2.8420 2.00000 199 -2.7873 2.00000 200 -2.7781 2.00000 201 -2.7207 2.00000 202 -2.7134 2.00000 203 -2.6298 2.00000 204 -2.6239 2.00000 205 -2.5964 2.00000 206 -2.5702 2.00000 207 -2.5403 2.00000 208 -2.5344 2.00000 209 -2.3909 2.00000 210 -2.3608 2.00000 211 -2.2793 2.00000 212 -2.2591 2.00000 213 -2.2253 2.00000 214 -2.2245 2.00000 215 -2.1809 2.00000 216 -2.1620 2.00000 217 -2.1530 2.00000 218 -2.0480 2.00000 219 -2.0174 2.00000 220 -1.9671 2.00000 221 -1.9533 2.00000 222 -1.9168 2.00000 223 -1.8696 2.00000 224 -1.7813 2.00000 225 -1.7644 2.00000 226 -1.7530 2.00000 227 -1.7483 2.00000 228 -1.7365 2.00000 229 -1.5539 2.00000 230 -1.5466 2.00000 231 -1.5170 2.00000 232 -1.5004 2.00000 233 -1.4708 2.00000 234 -1.4611 2.00000 235 -1.4212 2.00000 236 -1.3875 2.00000 237 -1.3028 2.00000 238 -1.2948 2.00000 239 -1.2567 2.00000 240 -1.1894 2.00000 241 -1.1632 2.00000 242 -1.1556 2.00000 243 -1.1502 2.00000 244 -1.1429 2.00000 245 -1.1131 2.00000 246 -1.0998 2.00000 247 -1.0750 2.00000 248 -1.0328 2.00000 249 -1.0212 2.00000 250 -1.0030 2.00000 251 -0.9983 2.00000 252 -0.9808 2.00000 253 -0.9639 2.00000 254 -0.9579 2.00000 255 -0.9480 2.00000 256 -0.9165 2.00000 257 -0.8881 2.00000 258 -0.8778 2.00000 259 -0.8711 2.00000 260 -0.8571 2.00000 261 -0.8519 2.00000 262 -0.8274 2.00000 263 -0.8077 2.00000 264 -0.7984 2.00000 265 -0.7937 2.00000 266 -0.7816 2.00000 267 -0.7641 2.00000 268 -0.7578 2.00000 269 -0.7095 2.00000 270 -0.6971 2.00000 271 -0.6847 2.00000 272 -0.6663 2.00000 273 -0.6264 2.00000 274 -0.6221 2.00000 275 -0.5958 2.00000 276 -0.5576 2.00000 277 -0.5480 2.00000 278 -0.4809 2.00000 279 -0.3352 2.00000 280 -0.3266 2.00000 281 5.4328 0.00000 282 5.6806 0.00000 283 5.8237 0.00000 284 5.8993 0.00000 285 6.4146 0.00000 286 6.5032 0.00000 287 6.6259 0.00000 288 6.7825 0.00000 289 6.7981 0.00000 290 6.9199 0.00000 291 7.0947 0.00000 292 7.1073 0.00000 293 7.2035 0.00000 294 7.2690 0.00000 295 7.3275 0.00000 296 7.3429 0.00000 297 7.3751 0.00000 298 7.4729 0.00000 299 7.5338 0.00000 300 7.5374 0.00000 301 7.5983 0.00000 302 7.6383 0.00000 303 7.6542 0.00000 304 7.7845 0.00000 305 7.8303 0.00000 306 7.8480 0.00000 307 7.9245 0.00000 308 7.9252 0.00000 309 7.9494 0.00000 310 7.9763 0.00000 311 8.0440 0.00000 312 8.0618 0.00000 313 8.0784 0.00000 314 8.1243 0.00000 315 8.1530 0.00000 316 8.1981 0.00000 317 8.2282 0.00000 318 8.2427 0.00000 319 8.2665 0.00000 320 8.2725 0.00000 321 8.3913 0.00000 322 8.4070 0.00000 323 8.4191 0.00000 324 8.4546 0.00000 325 8.5076 0.00000 326 8.5086 0.00000 327 8.5241 0.00000 328 8.5553 0.00000 329 8.5817 0.00000 330 8.6009 0.00000 331 8.6577 0.00000 332 8.6589 0.00000 333 8.6719 0.00000 334 8.7364 0.00000 335 8.7852 0.00000 336 8.8164 0.00000 337 8.8231 0.00000 338 8.8464 0.00000 339 8.8877 0.00000 340 8.9343 0.00000 341 8.9543 0.00000 342 9.0077 0.00000 343 9.0816 0.00000 344 9.0921 0.00000 345 9.1149 0.00000 346 9.1352 0.00000 347 9.1622 0.00000 348 9.1892 0.00000 349 9.1930 0.00000 350 9.2095 0.00000 351 9.2228 0.00000 352 9.3160 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9316 2.00000 2 -27.9316 2.00000 3 -27.6493 2.00000 4 -27.6493 2.00000 5 -27.5281 2.00000 6 -27.5280 2.00000 7 -27.5227 2.00000 8 -27.5226 2.00000 9 -23.4387 2.00000 10 -23.4323 2.00000 11 -23.3728 2.00000 12 -23.3661 2.00000 13 -23.1309 2.00000 14 -23.1232 2.00000 15 -23.0682 2.00000 16 -23.0654 2.00000 17 -19.9408 2.00000 18 -19.8985 2.00000 19 -19.8838 2.00000 20 -19.8234 2.00000 21 -19.7659 2.00000 22 -19.7645 2.00000 23 -19.7395 2.00000 24 -19.7317 2.00000 25 -19.6766 2.00000 26 -19.6763 2.00000 27 -19.6465 2.00000 28 -19.6463 2.00000 29 -19.5698 2.00000 30 -19.5678 2.00000 31 -19.5384 2.00000 32 -19.5200 2.00000 33 -19.5184 2.00000 34 -19.5077 2.00000 35 -19.4764 2.00000 36 -19.4717 2.00000 37 -19.2716 2.00000 38 -19.2456 2.00000 39 -19.2090 2.00000 40 -19.1985 2.00000 41 -19.1900 2.00000 42 -19.1832 2.00000 43 -19.1781 2.00000 44 -19.1666 2.00000 45 -19.1573 2.00000 46 -19.1483 2.00000 47 -19.0790 2.00000 48 -19.0681 2.00000 49 -19.0580 2.00000 50 -19.0376 2.00000 51 -18.9805 2.00000 52 -18.9478 2.00000 53 -18.9382 2.00000 54 -18.9362 2.00000 55 -18.8855 2.00000 56 -18.8751 2.00000 57 -18.8705 2.00000 58 -18.8660 2.00000 59 -18.8195 2.00000 60 -18.8027 2.00000 61 -18.7651 2.00000 62 -18.7446 2.00000 63 -13.3942 2.00000 64 -13.3930 2.00000 65 -12.8276 2.00000 66 -12.8227 2.00000 67 -12.7817 2.00000 68 -12.7787 2.00000 69 -12.6778 2.00000 70 -12.6732 2.00000 71 -11.4524 2.00000 72 -11.4521 2.00000 73 -11.4375 2.00000 74 -11.4337 2.00000 75 -11.4099 2.00000 76 -11.4097 2.00000 77 -11.1862 2.00000 78 -11.1837 2.00000 79 -11.1605 2.00000 80 -11.1568 2.00000 81 -11.1463 2.00000 82 -11.1454 2.00000 83 -11.1108 2.00000 84 -11.0987 2.00000 85 -11.0812 2.00000 86 -11.0758 2.00000 87 -11.0477 2.00000 88 -11.0431 2.00000 89 -11.0275 2.00000 90 -11.0218 2.00000 91 -11.0218 2.00000 92 -11.0205 2.00000 93 -11.0096 2.00000 94 -11.0060 2.00000 95 -9.4012 2.00000 96 -9.2092 2.00000 97 -9.1927 2.00000 98 -9.0945 2.00000 99 -9.0222 2.00000 100 -8.9105 2.00000 101 -8.9055 2.00000 102 -8.7263 2.00000 103 -7.9568 2.00000 104 -7.8930 2.00000 105 -7.8778 2.00000 106 -7.7145 2.00000 107 -7.6879 2.00000 108 -7.6561 2.00000 109 -7.6255 2.00000 110 -7.5960 2.00000 111 -7.5842 2.00000 112 -7.4883 2.00000 113 -7.4832 2.00000 114 -7.4349 2.00000 115 -7.4148 2.00000 116 -7.3776 2.00000 117 -7.3574 2.00000 118 -7.3076 2.00000 119 -7.3027 2.00000 120 -7.2669 2.00000 121 -7.2643 2.00000 122 -7.2081 2.00000 123 -7.1626 2.00000 124 -7.1059 2.00000 125 -7.0465 2.00000 126 -6.9195 2.00000 127 -6.8781 2.00000 128 -6.8689 2.00000 129 -6.7589 2.00000 130 -6.7502 2.00000 131 -6.6922 2.00000 132 -6.6213 2.00000 133 -6.6032 2.00000 134 -6.5999 2.00000 135 -6.5110 2.00000 136 -6.4818 2.00000 137 -6.3249 2.00000 138 -6.2994 2.00000 139 -6.2947 2.00000 140 -6.2895 2.00000 141 -6.2624 2.00000 142 -6.1679 2.00000 143 -6.1377 2.00000 144 -6.1190 2.00000 145 -5.9511 2.00000 146 -5.9087 2.00000 147 -5.7169 2.00000 148 -5.7116 2.00000 149 -5.3243 2.00000 150 -5.2157 2.00000 151 -5.2049 2.00000 152 -5.1544 2.00000 153 -4.9426 2.00000 154 -4.9204 2.00000 155 -4.8642 2.00000 156 -4.8104 2.00000 157 -4.7855 2.00000 158 -4.6449 2.00000 159 -4.5843 2.00000 160 -4.5308 2.00000 161 -4.5260 2.00000 162 -4.5237 2.00000 163 -4.4502 2.00000 164 -4.3910 2.00000 165 -4.2853 2.00000 166 -4.2713 2.00000 167 -4.2165 2.00000 168 -4.1933 2.00000 169 -3.8058 2.00000 170 -3.7862 2.00000 171 -3.7647 2.00000 172 -3.6061 2.00000 173 -3.6013 2.00000 174 -3.5448 2.00000 175 -3.4576 2.00000 176 -3.3981 2.00000 177 -3.3755 2.00000 178 -3.3684 2.00000 179 -3.3360 2.00000 180 -3.3287 2.00000 181 -3.3103 2.00000 182 -3.2578 2.00000 183 -3.2267 2.00000 184 -3.1989 2.00000 185 -3.1633 2.00000 186 -3.1565 2.00000 187 -3.1506 2.00000 188 -3.1174 2.00000 189 -3.0903 2.00000 190 -3.0749 2.00000 191 -3.0666 2.00000 192 -3.0296 2.00000 193 -3.0122 2.00000 194 -2.9584 2.00000 195 -2.9451 2.00000 196 -2.9423 2.00000 197 -2.8804 2.00000 198 -2.8164 2.00000 199 -2.8040 2.00000 200 -2.7661 2.00000 201 -2.7134 2.00000 202 -2.6968 2.00000 203 -2.6285 2.00000 204 -2.6230 2.00000 205 -2.6061 2.00000 206 -2.5565 2.00000 207 -2.5374 2.00000 208 -2.5281 2.00000 209 -2.4286 2.00000 210 -2.3462 2.00000 211 -2.2728 2.00000 212 -2.2564 2.00000 213 -2.2344 2.00000 214 -2.2200 2.00000 215 -2.1802 2.00000 216 -2.1568 2.00000 217 -2.1564 2.00000 218 -2.0583 2.00000 219 -2.0058 2.00000 220 -1.9738 2.00000 221 -1.9559 2.00000 222 -1.9272 2.00000 223 -1.8720 2.00000 224 -1.7757 2.00000 225 -1.7745 2.00000 226 -1.7610 2.00000 227 -1.7559 2.00000 228 -1.7363 2.00000 229 -1.5451 2.00000 230 -1.5450 2.00000 231 -1.5210 2.00000 232 -1.4980 2.00000 233 -1.4600 2.00000 234 -1.4570 2.00000 235 -1.4105 2.00000 236 -1.3869 2.00000 237 -1.2980 2.00000 238 -1.2873 2.00000 239 -1.2488 2.00000 240 -1.2214 2.00000 241 -1.1864 2.00000 242 -1.1848 2.00000 243 -1.1534 2.00000 244 -1.1354 2.00000 245 -1.1190 2.00000 246 -1.1159 2.00000 247 -1.0477 2.00000 248 -1.0450 2.00000 249 -1.0224 2.00000 250 -1.0004 2.00000 251 -0.9931 2.00000 252 -0.9608 2.00000 253 -0.9422 2.00000 254 -0.9256 2.00000 255 -0.9242 2.00000 256 -0.9074 2.00000 257 -0.9002 2.00000 258 -0.8992 2.00000 259 -0.8778 2.00000 260 -0.8570 2.00000 261 -0.8561 2.00000 262 -0.8319 2.00000 263 -0.8314 2.00000 264 -0.8043 2.00000 265 -0.7941 2.00000 266 -0.7796 2.00000 267 -0.7540 2.00000 268 -0.7273 2.00000 269 -0.7139 2.00000 270 -0.7057 2.00000 271 -0.6875 2.00000 272 -0.6429 2.00000 273 -0.6310 2.00000 274 -0.6246 2.00000 275 -0.6202 2.00000 276 -0.5828 2.00000 277 -0.5377 2.00000 278 -0.4799 2.00000 279 -0.3275 2.00000 280 -0.3243 2.00000 281 5.5242 0.00000 282 5.7052 0.00000 283 5.9564 0.00000 284 6.0191 0.00000 285 6.0773 0.00000 286 6.2252 0.00000 287 6.4179 0.00000 288 6.7184 0.00000 289 6.9953 0.00000 290 7.0270 0.00000 291 7.1979 0.00000 292 7.2196 0.00000 293 7.2447 0.00000 294 7.3198 0.00000 295 7.3465 0.00000 296 7.3701 0.00000 297 7.4093 0.00000 298 7.4110 0.00000 299 7.4667 0.00000 300 7.5964 0.00000 301 7.6102 0.00000 302 7.6700 0.00000 303 7.7745 0.00000 304 7.7936 0.00000 305 7.7994 0.00000 306 7.8516 0.00000 307 7.8812 0.00000 308 7.9029 0.00000 309 7.9383 0.00000 310 8.0103 0.00000 311 8.0134 0.00000 312 8.1037 0.00000 313 8.1085 0.00000 314 8.1413 0.00000 315 8.1648 0.00000 316 8.1725 0.00000 317 8.1854 0.00000 318 8.2473 0.00000 319 8.2768 0.00000 320 8.2824 0.00000 321 8.3292 0.00000 322 8.3595 0.00000 323 8.3966 0.00000 324 8.4178 0.00000 325 8.4429 0.00000 326 8.4651 0.00000 327 8.4901 0.00000 328 8.5610 0.00000 329 8.5828 0.00000 330 8.5958 0.00000 331 8.6424 0.00000 332 8.6575 0.00000 333 8.7235 0.00000 334 8.7644 0.00000 335 8.7936 0.00000 336 8.8119 0.00000 337 8.8337 0.00000 338 8.8773 0.00000 339 8.8821 0.00000 340 8.9141 0.00000 341 8.9370 0.00000 342 8.9494 0.00000 343 8.9640 0.00000 344 9.0920 0.00000 345 9.0973 0.00000 346 9.1412 0.00000 347 9.1938 0.00000 348 9.2618 0.00000 349 9.2781 0.00000 350 9.2864 0.00000 351 9.2958 0.00000 352 9.3191 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.727 0.164 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.164 -2.169 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.711 0.000 -0.000 -16.465 0.000 -0.000 -0.001 -0.001 0.000 -16.714 0.001 0.000 -16.469 0.001 -0.001 -0.002 -0.000 0.001 -16.713 -0.000 0.001 -16.468 0.000 0.000 -16.465 0.000 -0.000 -16.217 0.000 -0.000 -0.001 -0.001 0.000 -16.469 0.001 0.000 -16.220 0.001 -0.001 -0.002 -0.000 0.001 -16.468 -0.000 0.001 -16.219 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.019 -0.028 0.000 0.019 0.029 0.000 0.000 0.001 -0.001 0.001 -0.006 0.228 0.000 0.096 0.024 0.000 -0.083 -0.009 0.000 0.000 0.000 -0.001 -0.001 0.000 0.000 3.468 0.000 0.000 -1.434 0.000 0.000 0.037 0.010 0.000 0.000 0.000 -0.019 0.096 0.000 3.264 0.006 0.000 -1.272 0.006 0.000 0.000 0.036 -0.012 -0.006 -0.028 0.024 0.000 0.006 3.309 0.000 0.006 -1.306 0.000 0.000 -0.020 -0.009 -0.009 0.000 0.000 -1.434 0.000 0.000 1.412 0.000 0.000 -0.030 -0.009 0.000 0.000 0.000 0.019 -0.083 0.000 -1.272 0.006 0.000 1.289 -0.017 0.000 0.000 -0.029 0.013 0.005 0.029 -0.009 0.000 0.006 -1.306 0.000 -0.017 1.313 0.000 0.000 0.015 0.009 0.010 0.000 0.000 0.037 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.000 0.000 0.036 -0.020 0.000 -0.029 0.015 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.012 -0.009 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.006 -0.009 0.000 0.005 0.010 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3003726 Edisp (eV): -12.77078 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.59365 1163.59365 1163.59365 Ewald -5500.97122 -8337.72690 -7269.74885 0.00000 -0.00000 371.34420 Hartree 5779.02700 3867.42836 4340.66321 0.00003 0.00006 246.42630 E(xc) -2509.92616 -2514.27659 -2510.88012 0.00014 0.00003 1.23442 Local -8577.74503 -4030.45895 -5362.16584 0.00167 -0.00008 -596.02975 n-local -688.41235 -696.91983 -687.98877 -0.01473 -0.00060 -2.06493 augment 157.62600 170.35436 155.76219 -0.00032 -0.00015 -0.48812 Kinetic 10191.29795 10393.60116 10184.72632 0.06461 0.00143 -21.17524 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.91129 -14.97497 -13.69910 -0.00000 0.00000 0.36112 ------------------------------------------------------------------------------------- Total 0.57854 0.62028 0.26268 0.00000 0.00000 -0.39199 in kB 0.62463 0.66969 0.28361 0.00000 0.00000 -0.42322 external pressure = 0.53 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1483.97 direct lattice vectors reciprocal lattice vectors 19.747235124 0.000000000 -0.067004226 0.050655422 -0.062644562 0.004544846 9.873617562 7.981538766 -0.033502113 0.000000000 0.125289124 0.000000000 -0.844999392 0.000000000 9.418096042 0.000360384 0.000000000 0.106210907 length of vectors 19.747348799 12.696235947 9.455927085 0.080690573 0.125289124 0.106211519 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.138E-04 0.467E+02 0.129E+03 0.176E-10 -.472E+02 0.659E+00 0.000E+00 0.537E+00 -.124E-02 0.114E-06 0.185E-03 0.130E+03 -.138E-04 -.467E+02 -.129E+03 -.138E-10 0.472E+02 -.659E+00 0.000E+00 -.537E+00 0.124E-02 -.114E-06 -.185E-03 -.134E+03 -.570E-05 0.585E+02 0.133E+03 0.770E-11 -.585E+02 0.497E+00 0.169E-20 0.121E-01 0.175E-02 -.222E-06 -.204E-03 0.134E+03 0.570E-05 -.585E+02 -.133E+03 -.686E-11 0.585E+02 -.497E+00 -.169E-20 -.121E-01 -.175E-02 0.222E-06 0.204E-03 -.391E+02 -.778E+02 -.652E+02 0.386E+02 0.771E+02 0.658E+02 0.454E+00 0.597E+00 -.462E+00 0.307E-03 0.155E-02 -.993E-03 0.391E+02 -.778E+02 0.652E+02 -.386E+02 0.771E+02 -.658E+02 -.454E+00 0.597E+00 0.462E+00 -.308E-03 0.155E-02 0.993E-03 0.391E+02 0.778E+02 0.652E+02 -.386E+02 -.771E+02 -.658E+02 -.454E+00 -.597E+00 0.462E+00 -.307E-03 -.155E-02 0.993E-03 -.391E+02 0.778E+02 -.652E+02 0.386E+02 -.771E+02 0.658E+02 0.454E+00 -.597E+00 -.462E+00 0.308E-03 -.155E-02 -.993E-03 -.749E-12 0.907E-14 -.221E-11 0.555E-12 0.265E-12 -.253E-12 -.884E-28 0.000E+00 -.505E-28 0.397E-12 0.721E-13 -.671E-12 0.196E-13 0.100E-12 0.173E-13 0.486E-12 -.198E-12 0.291E-12 -.252E-28 0.000E+00 -.404E-27 0.315E-12 0.127E-12 -.297E-12 -.687E-13 -.124E-13 -.290E-13 -.440E-12 -.106E-12 -.244E-12 -.757E-28 0.000E+00 0.000E+00 0.908E-14 0.925E-12 -.430E-12 -.505E-12 -.401E-12 0.188E-11 -.249E-11 -.326E-11 0.610E-11 0.158E-28 0.000E+00 0.000E+00 -.246E-12 -.505E-12 -.153E-11 -.117E+01 0.153E+01 0.189E+01 0.112E+01 -.145E+01 -.221E+01 0.504E-01 -.486E-01 0.301E+00 -.886E-04 0.721E-03 -.261E-03 0.117E+01 0.153E+01 -.189E+01 -.112E+01 -.145E+01 0.221E+01 -.504E-01 -.486E-01 -.301E+00 0.885E-04 0.721E-03 0.261E-03 0.117E+01 -.153E+01 -.189E+01 -.112E+01 0.145E+01 0.221E+01 -.504E-01 0.486E-01 -.301E+00 0.886E-04 -.721E-03 0.261E-03 -.117E+01 -.153E+01 0.189E+01 0.112E+01 0.145E+01 -.221E+01 0.504E-01 0.486E-01 0.301E+00 -.885E-04 -.721E-03 -.261E-03 -.553E+02 0.172E+01 -.331E+01 0.542E+02 -.334E+01 0.392E+01 0.115E+01 0.166E+01 -.627E+00 0.288E-02 0.217E-02 -.533E-03 0.553E+02 0.172E+01 0.331E+01 -.542E+02 -.334E+01 -.392E+01 -.115E+01 0.166E+01 0.627E+00 -.288E-02 0.217E-02 0.533E-03 0.553E+02 -.172E+01 0.331E+01 -.542E+02 0.334E+01 -.392E+01 -.115E+01 -.166E+01 0.627E+00 -.288E-02 -.217E-02 0.533E-03 -.553E+02 -.172E+01 -.331E+01 0.542E+02 0.334E+01 0.392E+01 0.115E+01 -.166E+01 -.627E+00 0.288E-02 -.217E-02 -.533E-03 0.487E+02 0.468E+01 0.111E+02 -.515E+02 -.324E+01 -.111E+02 0.266E+01 -.140E+01 0.474E-01 -.300E-02 0.239E-02 0.109E-02 -.487E+02 0.468E+01 -.111E+02 0.515E+02 -.324E+01 0.111E+02 -.266E+01 -.140E+01 -.474E-01 0.300E-02 0.239E-02 -.109E-02 -.487E+02 -.468E+01 -.111E+02 0.515E+02 0.324E+01 0.111E+02 -.266E+01 0.140E+01 -.474E-01 0.300E-02 -.239E-02 -.109E-02 0.487E+02 -.468E+01 0.111E+02 -.515E+02 0.324E+01 -.111E+02 0.266E+01 0.140E+01 0.474E-01 -.300E-02 -.239E-02 0.109E-02 0.123E+02 -.603E-05 -.516E+02 -.127E+02 -.151E-11 0.519E+02 0.350E+00 0.000E+00 -.252E+00 0.373E-02 -.295E-06 -.402E-03 -.123E+02 0.603E-05 0.516E+02 0.127E+02 0.326E-11 -.519E+02 -.350E+00 0.000E+00 0.252E+00 -.373E-02 0.295E-06 0.402E-03 0.336E+02 -.589E-05 0.710E+02 -.342E+02 0.722E-11 -.715E+02 0.613E+00 0.000E+00 0.534E+00 0.161E-02 0.217E-07 -.234E-02 -.336E+02 0.589E-05 -.710E+02 0.342E+02 -.102E-10 0.715E+02 -.613E+00 0.000E+00 -.534E+00 -.161E-02 -.217E-07 0.234E-02 0.163E+02 -.773E+02 0.297E+02 -.166E+02 0.774E+02 -.300E+02 0.312E+00 -.650E-01 0.286E+00 0.330E-03 0.769E-03 0.813E-04 -.163E+02 -.773E+02 -.297E+02 0.166E+02 0.774E+02 0.300E+02 -.312E+00 -.650E-01 -.286E+00 -.330E-03 0.769E-03 -.813E-04 -.163E+02 0.773E+02 -.297E+02 0.166E+02 -.774E+02 0.300E+02 -.312E+00 0.650E-01 -.286E+00 -.330E-03 -.769E-03 -.813E-04 0.163E+02 0.773E+02 0.297E+02 -.166E+02 -.774E+02 -.300E+02 0.312E+00 0.650E-01 0.286E+00 0.330E-03 -.769E-03 0.813E-04 0.238E+02 -.215E+03 0.973E+02 -.341E+02 0.251E+03 -.117E+03 0.103E+02 -.356E+02 0.195E+02 0.134E-03 0.211E-02 0.597E-03 -.238E+02 -.215E+03 -.973E+02 0.341E+02 0.251E+03 0.117E+03 -.103E+02 -.356E+02 -.195E+02 -.134E-03 0.211E-02 -.597E-03 -.238E+02 0.215E+03 -.973E+02 0.341E+02 -.251E+03 0.117E+03 -.103E+02 0.356E+02 -.195E+02 -.134E-03 -.211E-02 -.597E-03 0.238E+02 0.215E+03 0.973E+02 -.341E+02 -.251E+03 -.117E+03 0.103E+02 0.356E+02 0.195E+02 0.134E-03 -.211E-02 0.597E-03 0.901E+01 0.229E+03 0.110E+03 -.177E+02 -.265E+03 -.132E+03 0.869E+01 0.366E+02 0.216E+02 0.231E-02 0.157E-02 0.535E-03 -.901E+01 0.229E+03 -.110E+03 0.177E+02 -.265E+03 0.132E+03 -.869E+01 0.366E+02 -.216E+02 -.231E-02 0.157E-02 -.535E-03 -.901E+01 -.229E+03 -.110E+03 0.177E+02 0.265E+03 0.132E+03 -.869E+01 -.366E+02 -.216E+02 -.231E-02 -.157E-02 -.535E-03 0.901E+01 -.229E+03 0.110E+03 -.177E+02 0.265E+03 -.132E+03 0.869E+01 -.366E+02 0.216E+02 0.231E-02 -.157E-02 0.535E-03 0.350E+02 0.411E+01 -.233E+03 -.493E+02 -.451E+01 0.274E+03 0.144E+02 0.345E+00 -.414E+02 0.842E-03 0.178E-02 -.141E-04 -.350E+02 0.411E+01 0.233E+03 0.493E+02 -.451E+01 -.274E+03 -.144E+02 0.345E+00 0.414E+02 -.842E-03 0.178E-02 0.141E-04 -.350E+02 -.411E+01 0.233E+03 0.493E+02 0.451E+01 -.274E+03 -.144E+02 -.345E+00 0.414E+02 -.842E-03 -.178E-02 0.141E-04 0.350E+02 -.411E+01 -.233E+03 -.493E+02 0.451E+01 0.274E+03 0.144E+02 -.345E+00 -.414E+02 0.842E-03 -.178E-02 -.141E-04 -.116E+02 -.200E+03 0.108E+03 0.302E+01 0.234E+03 -.126E+03 0.858E+01 -.340E+02 0.181E+02 0.691E-03 0.268E-02 0.366E-03 0.116E+02 -.200E+03 -.108E+03 -.302E+01 0.234E+03 0.126E+03 -.858E+01 -.340E+02 -.181E+02 -.690E-03 0.268E-02 -.366E-03 0.116E+02 0.200E+03 -.108E+03 -.302E+01 -.234E+03 0.126E+03 -.858E+01 0.340E+02 -.181E+02 -.691E-03 -.268E-02 -.366E-03 -.116E+02 0.200E+03 0.108E+03 0.302E+01 -.234E+03 -.126E+03 0.858E+01 0.340E+02 0.181E+02 0.690E-03 -.268E-02 0.366E-03 0.134E+02 0.196E+03 0.106E+03 -.240E+02 -.228E+03 -.123E+03 0.105E+02 0.322E+02 0.172E+02 0.134E-02 0.148E-02 -.154E-03 -.134E+02 0.196E+03 -.106E+03 0.240E+02 -.228E+03 0.123E+03 -.105E+02 0.322E+02 -.172E+02 -.134E-02 0.147E-02 0.153E-03 -.134E+02 -.196E+03 -.106E+03 0.240E+02 0.228E+03 0.123E+03 -.105E+02 -.322E+02 -.172E+02 -.134E-02 -.148E-02 0.154E-03 0.134E+02 -.196E+03 0.106E+03 -.240E+02 0.228E+03 -.123E+03 0.105E+02 -.322E+02 0.172E+02 0.134E-02 -.147E-02 -.153E-03 0.262E+02 0.972E+00 -.222E+03 -.384E+02 -.145E+00 0.261E+03 0.122E+02 -.837E+00 -.394E+02 0.165E-02 0.242E-02 -.123E-02 -.262E+02 0.972E+00 0.222E+03 0.384E+02 -.145E+00 -.261E+03 -.122E+02 -.837E+00 0.394E+02 -.165E-02 0.242E-02 0.123E-02 -.262E+02 -.972E+00 0.222E+03 0.384E+02 0.145E+00 -.261E+03 -.122E+02 0.837E+00 0.394E+02 -.165E-02 -.242E-02 0.123E-02 0.262E+02 -.972E+00 -.222E+03 -.384E+02 0.145E+00 0.261E+03 0.122E+02 0.837E+00 -.394E+02 0.165E-02 -.242E-02 -.123E-02 -.247E+03 -.484E+02 -.112E+02 0.287E+03 0.549E+02 0.148E+02 -.403E+02 -.655E+01 -.366E+01 0.624E-03 0.311E-03 -.388E-03 0.247E+03 -.484E+02 0.112E+02 -.287E+03 0.549E+02 -.148E+02 0.403E+02 -.655E+01 0.366E+01 -.624E-03 0.311E-03 0.388E-03 0.247E+03 0.484E+02 0.112E+02 -.287E+03 -.549E+02 -.148E+02 0.403E+02 0.655E+01 0.366E+01 -.624E-03 -.311E-03 0.388E-03 -.247E+03 0.484E+02 -.112E+02 0.287E+03 -.549E+02 0.148E+02 -.403E+02 0.655E+01 -.366E+01 0.624E-03 -.311E-03 -.388E-03 -.276E+03 0.188E+02 -.675E+00 0.323E+03 -.201E+02 0.118E+01 -.474E+02 0.135E+01 -.524E+00 0.348E-02 0.811E-03 0.351E-03 0.276E+03 0.188E+02 0.675E+00 -.323E+03 -.201E+02 -.118E+01 0.474E+02 0.135E+01 0.524E+00 -.348E-02 0.811E-03 -.351E-03 0.276E+03 -.188E+02 0.675E+00 -.323E+03 0.201E+02 -.118E+01 0.474E+02 -.135E+01 0.524E+00 -.348E-02 -.811E-03 -.351E-03 -.276E+03 -.188E+02 -.675E+00 0.323E+03 0.201E+02 0.118E+01 -.474E+02 -.135E+01 -.524E+00 0.348E-02 -.811E-03 0.351E-03 -.621E+01 -.155E-05 -.117E+03 -.962E+01 0.764E-11 0.846E+02 0.158E+02 0.000E+00 0.322E+02 0.424E-02 0.303E-06 -.574E-03 0.621E+01 0.155E-05 0.117E+03 0.962E+01 -.102E-10 -.846E+02 -.158E+02 0.000E+00 -.322E+02 -.424E-02 -.303E-06 0.574E-03 -.564E+00 0.696E-05 -.102E+03 -.325E+01 0.299E-11 0.694E+02 0.385E+01 0.000E+00 0.330E+02 0.827E-03 -.558E-07 -.130E-02 0.564E+00 -.696E-05 0.102E+03 0.325E+01 -.173E-11 -.694E+02 -.385E+01 0.000E+00 -.330E+02 -.827E-03 0.558E-07 0.130E-02 0.219E+02 0.518E+02 -.350E+00 -.278E+02 -.192E+02 -.868E+01 0.590E+01 -.327E+02 0.907E+01 -.134E-03 -.666E-03 -.200E-02 -.219E+02 0.518E+02 0.350E+00 0.278E+02 -.192E+02 0.868E+01 -.590E+01 -.327E+02 -.907E+01 0.134E-03 -.665E-03 0.200E-02 -.219E+02 -.518E+02 0.350E+00 0.278E+02 0.192E+02 0.868E+01 -.590E+01 0.327E+02 -.907E+01 0.134E-03 0.666E-03 0.200E-02 0.219E+02 -.518E+02 -.350E+00 -.278E+02 0.192E+02 -.868E+01 0.590E+01 0.327E+02 0.907E+01 -.134E-03 0.665E-03 -.200E-02 0.193E+02 -.109E+03 0.137E+03 -.562E+02 0.104E+03 -.153E+03 0.369E+02 0.596E+01 0.159E+02 0.200E-02 0.122E-02 -.322E-02 -.193E+02 -.109E+03 -.137E+03 0.562E+02 0.104E+03 0.153E+03 -.369E+02 0.596E+01 -.159E+02 -.200E-02 0.122E-02 0.322E-02 -.193E+02 0.109E+03 -.137E+03 0.562E+02 -.104E+03 0.153E+03 -.369E+02 -.596E+01 -.159E+02 -.200E-02 -.122E-02 0.322E-02 0.193E+02 0.109E+03 0.137E+03 -.562E+02 -.104E+03 -.153E+03 0.369E+02 -.596E+01 0.159E+02 0.200E-02 -.122E-02 -.322E-02 0.243E+02 0.109E+03 0.966E+02 -.609E+02 -.963E+02 -.975E+02 0.365E+02 -.124E+02 0.909E+00 0.157E-02 0.524E-03 0.144E-02 -.243E+02 0.109E+03 -.966E+02 0.609E+02 -.963E+02 0.975E+02 -.365E+02 -.124E+02 -.909E+00 -.157E-02 0.524E-03 -.144E-02 -.243E+02 -.109E+03 -.966E+02 0.609E+02 0.963E+02 0.975E+02 -.365E+02 0.124E+02 -.909E+00 -.157E-02 -.524E-03 -.144E-02 0.243E+02 -.109E+03 0.966E+02 -.609E+02 0.963E+02 -.975E+02 0.365E+02 0.124E+02 0.909E+00 0.157E-02 -.524E-03 0.144E-02 -.204E+02 0.340E+02 -.266E+02 0.426E+02 -.124E+02 0.390E+02 -.222E+02 -.216E+02 -.124E+02 0.214E-02 0.131E-02 -.131E-04 0.204E+02 0.340E+02 0.266E+02 -.426E+02 -.124E+02 -.390E+02 0.222E+02 -.216E+02 0.124E+02 -.214E-02 0.131E-02 0.131E-04 0.204E+02 -.340E+02 0.266E+02 -.426E+02 0.124E+02 -.390E+02 0.222E+02 0.216E+02 0.124E+02 -.214E-02 -.131E-02 0.131E-04 -.204E+02 -.340E+02 -.266E+02 0.426E+02 0.124E+02 0.390E+02 -.222E+02 0.216E+02 -.124E+02 0.214E-02 -.131E-02 -.131E-04 0.305E+02 0.161E-04 -.517E+02 -.584E+02 0.191E-11 0.288E+02 0.279E+02 -.136E-19 0.229E+02 -.197E-02 -.118E-07 0.163E-02 -.305E+02 -.161E-04 0.517E+02 0.584E+02 0.757E-12 -.288E+02 -.279E+02 0.136E-19 -.229E+02 0.197E-02 0.118E-07 -.163E-02 -.737E+02 -.209E-05 -.334E+02 0.817E+02 0.773E-12 0.347E+02 -.794E+01 0.000E+00 -.118E+01 0.797E-03 0.620E-07 -.654E-04 0.737E+02 0.209E-05 0.334E+02 -.817E+02 -.135E-11 -.347E+02 0.794E+01 0.000E+00 0.118E+01 -.797E-03 -.620E-07 0.654E-04 0.283E+02 -.424E-06 -.935E+02 -.320E+02 0.211E-11 0.101E+03 0.362E+01 0.000E+00 -.767E+01 -.248E-03 -.128E-07 0.581E-03 -.283E+02 0.424E-06 0.935E+02 0.320E+02 -.258E-11 -.101E+03 -.362E+01 0.000E+00 0.767E+01 0.248E-03 0.128E-07 -.581E-03 -.529E+02 -.643E-06 -.371E+02 0.595E+02 0.164E-12 0.400E+02 -.668E+01 -.424E-21 -.284E+01 -.439E-03 -.105E-07 -.189E-03 0.529E+02 0.643E-06 0.371E+02 -.595E+02 0.962E-13 -.400E+02 0.668E+01 0.424E-21 0.284E+01 0.439E-03 0.105E-07 0.189E-03 0.485E+02 0.245E-05 -.877E+02 -.538E+02 0.241E-12 0.944E+02 0.522E+01 0.000E+00 -.663E+01 0.227E-03 0.959E-08 -.277E-03 -.485E+02 -.245E-05 0.877E+02 0.538E+02 -.865E-13 -.944E+02 -.522E+01 0.000E+00 0.663E+01 -.227E-03 -.959E-08 0.277E-03 -.355E+02 0.284E+02 -.484E+02 0.399E+02 -.304E+02 0.536E+02 -.436E+01 0.203E+01 -.517E+01 0.251E-03 -.197E-04 0.190E-04 0.355E+02 0.284E+02 0.484E+02 -.399E+02 -.304E+02 -.536E+02 0.436E+01 0.203E+01 0.517E+01 -.251E-03 -.197E-04 -.190E-04 0.355E+02 -.284E+02 0.484E+02 -.399E+02 0.304E+02 -.536E+02 0.436E+01 -.203E+01 0.517E+01 -.251E-03 0.197E-04 -.190E-04 -.355E+02 -.284E+02 -.484E+02 0.399E+02 0.304E+02 0.536E+02 -.436E+01 -.203E+01 -.517E+01 0.251E-03 0.197E-04 0.190E-04 0.385E+02 0.653E+02 0.220E+02 -.425E+02 -.715E+02 -.241E+02 0.399E+01 0.610E+01 0.212E+01 0.402E-03 0.178E-03 0.440E-04 -.385E+02 0.653E+02 -.220E+02 0.425E+02 -.715E+02 0.241E+02 -.399E+01 0.610E+01 -.212E+01 -.402E-03 0.178E-03 -.439E-04 -.385E+02 -.653E+02 -.220E+02 0.425E+02 0.715E+02 0.241E+02 -.399E+01 -.610E+01 -.212E+01 -.402E-03 -.178E-03 -.440E-04 0.385E+02 -.653E+02 0.220E+02 -.425E+02 0.715E+02 -.241E+02 0.399E+01 -.610E+01 0.212E+01 0.402E-03 -.178E-03 0.439E-04 -.618E+02 -.170E+02 0.479E+02 0.687E+02 0.164E+02 -.519E+02 -.683E+01 0.675E+00 0.403E+01 0.258E-04 0.283E-03 0.914E-05 0.618E+02 -.170E+02 -.479E+02 -.687E+02 0.164E+02 0.519E+02 0.683E+01 0.675E+00 -.403E+01 -.257E-04 0.282E-03 -.915E-05 0.618E+02 0.170E+02 -.479E+02 -.687E+02 -.164E+02 0.519E+02 0.683E+01 -.675E+00 -.403E+01 -.258E-04 -.283E-03 -.914E-05 -.618E+02 0.170E+02 0.479E+02 0.687E+02 -.164E+02 -.519E+02 -.683E+01 -.675E+00 0.403E+01 0.257E-04 -.282E-03 0.915E-05 -.243E+02 -.467E+02 -.246E+02 0.262E+02 0.504E+02 0.314E+02 -.182E+01 -.366E+01 -.676E+01 0.135E-03 0.293E-03 0.408E-04 0.243E+02 -.467E+02 0.246E+02 -.262E+02 0.504E+02 -.314E+02 0.182E+01 -.366E+01 0.676E+01 -.135E-03 0.293E-03 -.408E-04 0.243E+02 0.467E+02 0.246E+02 -.262E+02 -.504E+02 -.314E+02 0.182E+01 0.366E+01 0.676E+01 -.135E-03 -.293E-03 -.408E-04 -.243E+02 0.467E+02 -.246E+02 0.262E+02 -.504E+02 0.314E+02 -.182E+01 0.366E+01 -.676E+01 0.135E-03 -.293E-03 0.408E-04 -.493E+02 0.249E+02 0.648E+02 0.545E+02 -.249E+02 -.714E+02 -.525E+01 -.657E-01 0.652E+01 0.396E-03 0.874E-04 0.113E-03 0.493E+02 0.249E+02 -.648E+02 -.545E+02 -.249E+02 0.714E+02 0.525E+01 -.657E-01 -.652E+01 -.396E-03 0.875E-04 -.113E-03 0.493E+02 -.249E+02 -.648E+02 -.545E+02 0.249E+02 0.714E+02 0.525E+01 0.657E-01 -.652E+01 -.396E-03 -.874E-04 -.113E-03 -.493E+02 -.249E+02 0.648E+02 0.545E+02 0.249E+02 -.714E+02 -.525E+01 0.657E-01 0.652E+01 0.396E-03 -.875E-04 0.113E-03 -.329E+02 0.544E+02 -.238E+02 0.359E+02 -.589E+02 0.297E+02 -.303E+01 0.446E+01 -.601E+01 0.333E-03 0.160E-03 -.117E-03 0.329E+02 0.544E+02 0.238E+02 -.359E+02 -.589E+02 -.297E+02 0.303E+01 0.446E+01 0.601E+01 -.333E-03 0.160E-03 0.117E-03 0.329E+02 -.544E+02 0.238E+02 -.359E+02 0.589E+02 -.297E+02 0.303E+01 -.446E+01 0.601E+01 -.333E-03 -.160E-03 0.117E-03 -.329E+02 -.544E+02 -.238E+02 0.359E+02 0.589E+02 0.297E+02 -.303E+01 -.446E+01 -.601E+01 0.333E-03 -.160E-03 -.117E-03 -.403E+00 0.808E+02 -.356E+01 0.875E+00 -.885E+02 0.302E+01 -.476E+00 0.769E+01 0.522E+00 0.477E-03 0.261E-03 0.107E-03 0.403E+00 0.808E+02 0.356E+01 -.875E+00 -.885E+02 -.302E+01 0.476E+00 0.769E+01 -.522E+00 -.477E-03 0.261E-03 -.107E-03 0.403E+00 -.808E+02 0.356E+01 -.875E+00 0.885E+02 -.302E+01 0.476E+00 -.769E+01 -.522E+00 -.477E-03 -.261E-03 -.107E-03 -.403E+00 -.808E+02 -.356E+01 0.875E+00 0.885E+02 0.302E+01 -.476E+00 -.769E+01 0.522E+00 0.477E-03 -.261E-03 0.107E-03 0.446E+02 -.126E+02 0.218E+02 -.513E+02 0.145E+02 -.256E+02 0.669E+01 -.193E+01 0.379E+01 0.605E-03 0.172E-03 0.199E-03 -.446E+02 -.126E+02 -.218E+02 0.513E+02 0.145E+02 0.256E+02 -.669E+01 -.193E+01 -.379E+01 -.605E-03 0.172E-03 -.199E-03 -.446E+02 0.126E+02 -.218E+02 0.513E+02 -.145E+02 0.256E+02 -.669E+01 0.193E+01 -.379E+01 -.605E-03 -.172E-03 -.199E-03 0.446E+02 0.126E+02 0.218E+02 -.513E+02 -.145E+02 -.256E+02 0.669E+01 0.193E+01 0.379E+01 0.605E-03 -.172E-03 0.199E-03 -.598E+02 0.624E-05 0.148E+02 0.669E+02 0.513E-12 -.172E+02 -.706E+01 0.000E+00 0.236E+01 0.762E-04 -.193E-07 -.568E-04 0.598E+02 -.624E-05 -.148E+02 -.669E+02 0.333E-13 0.172E+02 0.706E+01 0.000E+00 -.236E+01 -.762E-04 0.193E-07 0.568E-04 0.131E+02 0.143E-05 -.795E+02 -.135E+02 0.656E-12 0.876E+02 0.452E+00 0.132E-22 -.809E+01 -.122E-03 0.429E-07 0.960E-04 -.131E+02 -.143E-05 0.795E+02 0.135E+02 0.404E-12 -.876E+02 -.452E+00 -.132E-22 0.809E+01 0.122E-03 -.429E-07 -.960E-04 ----------------------------------------------------------------------------------------------- -.188E-09 -.176E-09 -.264E-09 0.137E-12 0.365E-12 -.156E-12 0.107E-13 -.977E-14 0.355E-14 0.195E-10 0.251E-10 -.593E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39238 0.00000 3.91773 0.008727 -0.000000 0.021465 5.50986 0.00000 5.43336 -0.008727 -0.000000 -0.021465 2.97883 0.00000 8.70924 0.010819 -0.000000 -0.004066 15.92341 0.00000 0.64185 -0.010819 -0.000000 0.004066 22.87004 4.96831 7.84697 0.020257 -0.021180 0.013263 15.77943 4.96831 1.43712 -0.020257 -0.021180 -0.013263 5.90581 3.01322 1.47062 -0.020257 0.021180 -0.013263 12.99642 3.01322 7.88047 0.020257 0.021180 0.013263 9.45112 0.00000 4.67555 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51431 3.99077 4.69230 -0.000000 -0.000000 0.000000 14.38793 3.99077 4.65879 -0.000000 -0.000000 0.000000 19.56251 4.00350 2.25431 -0.007957 0.003855 -0.016044 19.08696 4.00350 7.02978 0.007957 0.003855 0.016044 9.21334 3.97804 7.06328 0.007957 -0.003855 0.016044 9.68889 3.97804 2.28781 -0.007957 -0.003855 -0.016044 21.21214 5.27271 4.77548 0.088711 0.031836 0.004388 17.43733 5.27271 4.50861 -0.088711 0.031836 -0.004388 7.56371 2.70883 4.54211 -0.088711 -0.031836 -0.004388 11.33853 2.70883 4.80898 0.088711 -0.031836 0.004388 16.97453 2.73028 9.24809 -0.068007 0.037017 0.033478 21.67494 2.73028 0.03600 0.068007 0.037017 -0.033478 11.80133 5.25126 0.06950 0.068007 -0.037017 -0.033478 7.10091 5.25126 9.28159 -0.068007 -0.037017 0.033478 3.92439 0.00000 2.51124 -0.029772 -0.000000 0.003587 14.97784 0.00000 6.83985 0.029772 -0.000000 -0.003587 2.23101 0.00000 5.62124 0.002973 -0.000000 0.022368 16.67123 0.00000 3.72985 -0.002973 -0.000000 -0.022368 23.27918 6.18541 1.23503 -0.015762 0.001349 -0.003280 15.37029 6.18541 8.04905 0.015762 0.001349 0.003280 5.49667 1.79613 8.08256 0.015762 -0.001349 0.003280 13.40557 1.79613 1.26854 -0.015762 -0.001349 -0.003280 20.35704 3.85883 8.60822 -0.042560 -0.011775 -0.002142 18.29244 3.85883 0.67587 0.042560 -0.011775 0.002142 8.41882 4.12271 0.70937 0.042560 0.011775 0.002142 10.48342 4.12271 8.64172 -0.042560 0.011775 -0.002142 20.80114 4.14255 3.91311 0.004566 -0.014993 0.011289 17.84833 4.14255 5.37098 -0.004566 -0.014993 -0.011289 7.97472 3.83899 5.40448 -0.004566 0.014993 -0.011289 10.92752 3.83899 3.94661 0.004566 0.014993 0.011289 20.63252 5.12380 6.12339 -0.009417 -0.032428 0.014567 18.01695 5.12380 3.16070 0.009417 -0.032428 -0.014567 8.14333 2.85774 3.19420 0.009417 0.032428 -0.014567 10.75890 2.85774 6.15689 -0.009417 0.032428 0.014567 20.77034 6.56637 4.15311 -0.027875 0.038337 0.005057 17.87913 6.56637 5.13098 0.027875 0.038337 -0.005057 8.00551 1.41517 5.16448 0.027875 -0.038337 -0.005057 10.89672 1.41517 4.18661 -0.027875 -0.038337 0.005057 20.31297 1.43930 8.86558 -0.041729 0.001501 0.004167 18.33650 1.43930 0.41850 0.041729 0.001501 -0.004167 8.46288 6.54223 0.45200 0.041729 -0.001501 -0.004167 10.43935 6.54223 8.89909 -0.041729 -0.001501 0.004167 21.15041 2.91579 1.42050 -0.036731 -0.017942 -0.027065 17.49906 2.91579 7.86359 0.036731 -0.017942 0.027065 7.62544 5.06574 7.89709 0.036731 0.017942 0.027065 11.27679 5.06574 1.45400 -0.036731 0.017942 -0.027065 22.69966 5.34620 4.87676 -0.029135 -0.017532 0.026027 15.94981 5.34620 4.40733 0.029135 -0.017532 -0.026027 6.07619 2.63534 4.44083 0.029135 0.017532 -0.026027 12.82604 2.63534 4.91026 -0.029135 0.017532 0.026027 3.39632 2.68279 0.10872 0.048132 -0.023114 0.011968 15.50592 2.68279 9.24237 -0.048132 -0.023114 -0.011968 25.37954 5.29875 9.20887 -0.048132 0.023114 -0.011968 13.26994 5.29875 0.07522 0.048132 0.023114 0.011968 0.74393 0.00000 1.94631 0.007846 -0.000000 0.009009 18.15831 0.00000 7.40479 -0.007846 -0.000000 -0.009009 9.98208 0.00000 6.62621 0.034647 -0.000000 -0.004907 8.92016 0.00000 2.72489 -0.034647 -0.000000 0.004907 3.56668 2.73703 6.04784 0.016161 0.002581 0.015068 15.33555 2.73703 3.30325 -0.016161 0.002581 -0.015068 25.20917 5.24451 3.26975 -0.016161 -0.002581 -0.015068 13.44030 5.24451 6.01434 0.016161 -0.002581 0.015068 20.27396 5.80421 1.51047 -0.002579 -0.009811 0.006099 18.37551 5.80421 7.77362 0.002579 -0.009811 -0.006099 8.50189 2.17733 7.80712 0.002579 0.009811 -0.006099 10.40035 2.17733 1.54397 -0.002579 0.009811 0.006099 19.77613 2.23315 6.19931 -0.026637 0.000862 -0.015329 18.87334 2.23315 3.08478 0.026637 0.000862 0.015329 8.99972 5.74839 3.11828 0.026637 -0.000862 0.015329 9.90251 5.74839 6.23281 -0.026637 -0.000862 -0.015329 3.62667 2.99960 3.14597 -0.044845 -0.036723 -0.013629 15.27557 2.99960 6.20512 0.044845 -0.036723 0.013629 25.14918 4.98194 6.17162 0.044845 0.036723 0.013629 13.50029 4.98194 3.11247 -0.044845 0.036723 -0.013629 12.20594 0.00000 7.94217 0.035247 -0.000000 0.045866 6.69630 0.00000 1.40892 -0.035247 -0.000000 -0.045866 1.71378 0.00000 2.10512 0.050676 -0.000000 -0.017423 17.18846 0.00000 7.24597 -0.050676 -0.000000 0.017423 0.33923 0.00000 2.82931 -0.091135 -0.000000 0.015601 18.56300 0.00000 6.52178 0.091135 -0.000000 -0.015601 10.89718 0.00000 7.03221 -0.052764 -0.000000 0.023945 8.00506 0.00000 2.31888 0.052764 -0.000000 -0.023945 9.38507 0.00000 7.39235 0.003502 -0.000000 0.006918 9.51717 0.00000 1.95874 -0.003502 -0.000000 -0.006918 4.18342 2.42567 6.77849 0.025208 0.016563 0.016919 14.71882 2.42567 2.57261 -0.025208 0.016563 -0.016919 24.59244 5.55587 2.53910 -0.025208 -0.016563 -0.016919 14.05703 5.55587 6.74498 0.025208 -0.016563 0.016919 3.05834 1.92695 5.78003 0.014808 0.008438 0.009542 15.84390 1.92695 3.57107 -0.014808 0.008438 -0.009542 25.71752 6.05459 3.53756 -0.014808 -0.008438 -0.009542 12.93195 6.05459 5.74652 0.014808 -0.008438 0.009542 21.13219 5.72368 1.03097 -0.015213 -0.000161 0.025956 17.51728 5.72368 8.25312 0.015213 -0.000161 -0.025956 7.64366 2.25786 8.28662 0.015213 0.000161 -0.025956 11.25857 2.25786 1.06447 -0.015213 0.000161 0.025956 20.52222 6.25806 2.35164 0.015005 0.005139 0.045044 18.12725 6.25806 6.93245 -0.015005 0.005139 -0.045044 8.25363 1.72348 6.96595 -0.015005 -0.005139 -0.045044 10.64860 1.72348 2.38514 0.015005 -0.005139 0.045044 20.40715 2.23422 5.45517 -0.027615 0.010667 0.009289 18.24232 2.23422 3.82892 0.027615 0.010667 -0.009289 8.36870 5.74732 3.86242 0.027615 -0.010667 -0.009289 10.53353 5.74732 5.48867 -0.027615 -0.010667 0.009289 20.16819 1.68903 6.91957 0.014925 0.004131 -0.022263 18.48128 1.68903 2.36452 -0.014925 0.004131 0.022263 8.60767 6.29251 2.39802 -0.014925 -0.004131 0.022263 10.29457 6.29251 6.95307 0.014925 -0.004131 -0.022263 3.68000 2.01389 3.07371 0.023691 0.003882 -0.002672 15.22224 2.01389 6.27738 -0.023691 0.003882 0.002672 25.09586 5.96765 6.24388 -0.023691 -0.003882 0.002672 13.55361 5.96765 3.04021 0.023691 -0.003882 -0.002672 22.53775 3.22734 2.60403 -0.003751 -0.011664 0.016857 16.11172 3.22734 6.68006 0.003751 -0.011664 -0.016857 6.23811 4.75420 6.71356 0.003751 0.011664 -0.016857 12.66413 4.75420 2.63753 -0.003751 0.011664 0.016857 13.15681 0.00000 7.65457 0.021510 -0.000000 -0.008286 5.74543 0.00000 1.69652 -0.021510 -0.000000 0.008286 12.17609 0.00000 8.92389 0.025153 -0.000000 -0.023407 6.72614 0.00000 0.42720 -0.025153 -0.000000 0.023407 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1558106929 eV energy without entropy= -689.1558106929 energy(sigma->0) = -689.15581069 d Force = 0.9023800E-03[ 0.594E-04, 0.175E-02] d Energy = 0.8481350E-03 0.542E-04 d Force = 0.4804881E+00[ 0.481E+00, 0.480E+00] d Ewald = 0.1719198E+01-0.124E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4438237E-02 (-0.1503290E-01) number of electron 559.9999908 magnetization augmentation part 35.1118471 magnetization free energy = -0.676389467613E+03 energy without entropy= -0.676389467613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2179068E-03 (-0.3766003E-03) number of electron 559.9999908 magnetization augmentation part 35.1067830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1165 1.1165 free energy = -0.676389685520E+03 energy without entropy= -0.676389685520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4771398E-04 (-0.1252906E-04) number of electron 559.9999908 magnetization augmentation part 35.1048549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4555 1.1237 1.7873 free energy = -0.676389637806E+03 energy without entropy= -0.676389637806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1293471E-04 (-0.4717196E-05) number of electron 559.9999908 magnetization augmentation part 35.1055364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5073 2.3937 1.0640 1.0640 free energy = -0.676389624871E+03 energy without entropy= -0.676389624871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2230707E-05 (-0.8502569E-06) number of electron 559.9999908 magnetization augmentation part 35.1055364 magnetization free energy = -0.676389622641E+03 energy without entropy= -0.676389622641E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2092 2 -35.2092 3 -34.9087 4 -34.9087 5 -34.7936 6 -34.7936 7 -34.7936 8 -34.7936 9 -38.8423 10 -38.9862 11 -38.8144 12 -38.8144 13 -38.8179 14 -38.8179 15 -38.8179 16 -38.8179 17 -94.9828 18 -94.9828 19 -94.9828 20 -94.9828 21 -94.6947 22 -94.6947 23 -94.6947 24 -94.6947 25 -93.7244 26 -93.7244 27 -93.2093 28 -93.2093 29 -93.0431 30 -93.0431 31 -93.0431 32 -93.0431 33 -74.2809 34 -74.2809 35 -74.2809 36 -74.2809 37 -74.5061 38 -74.5061 39 -74.5061 40 -74.5061 41 -74.4676 42 -74.4676 43 -74.4676 44 -74.4676 45 -74.6511 46 -74.6511 47 -74.6511 48 -74.6511 49 -74.4427 50 -74.4427 51 -74.4427 52 -74.4427 53 -74.3619 54 -74.3619 55 -74.3619 56 -74.3619 57 -74.5653 58 -74.5653 59 -74.5653 60 -74.5653 61 -74.0147 62 -74.0147 63 -74.0147 64 -74.0147 65 -75.0251 66 -75.0251 67 -74.6394 68 -74.6394 69 -74.9088 70 -74.9088 71 -74.9088 72 -74.9088 73 -74.7393 74 -74.7393 75 -74.7393 76 -74.7393 77 -75.1680 78 -75.1680 79 -75.1680 80 -75.1680 81 -74.9606 82 -74.9606 83 -74.9606 84 -74.9606 85 -74.9257 86 -74.9257 87 -38.5364 88 -38.5364 89 -38.9133 90 -38.9133 91 -37.7794 92 -37.7794 93 -38.7504 94 -38.7504 95 -38.0628 96 -38.0628 97 -38.0628 98 -38.0628 99 -38.3645 100 -38.3644 101 -38.3645 102 -38.3644 103 -38.1775 104 -38.1775 105 -38.1775 106 -38.1775 107 -38.3373 108 -38.3373 109 -38.3373 110 -38.3373 111 -38.8787 112 -38.8786 113 -38.8787 114 -38.8786 115 -38.6498 116 -38.6498 117 -38.6498 118 -38.6498 119 -38.4526 120 -38.4525 121 -38.4526 122 -38.4525 123 -38.2669 124 -38.2668 125 -38.2669 126 -38.2668 127 -38.4075 128 -38.4075 129 -38.5645 130 -38.5645 E-fermi : -0.0005 XC(G=0): -8.6841 alpha+bet : -7.9377 Fermi energy: -0.0004922705 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9354 2.00000 2 -27.9354 2.00000 3 -27.6506 2.00000 4 -27.6506 2.00000 5 -27.5310 2.00000 6 -27.5309 2.00000 7 -27.5255 2.00000 8 -27.5254 2.00000 9 -23.4381 2.00000 10 -23.4285 2.00000 11 -23.3690 2.00000 12 -23.3657 2.00000 13 -23.1266 2.00000 14 -23.1209 2.00000 15 -23.0661 2.00000 16 -23.0613 2.00000 17 -19.9289 2.00000 18 -19.8853 2.00000 19 -19.8820 2.00000 20 -19.8342 2.00000 21 -19.7782 2.00000 22 -19.7563 2.00000 23 -19.7396 2.00000 24 -19.7379 2.00000 25 -19.6863 2.00000 26 -19.6611 2.00000 27 -19.6511 2.00000 28 -19.6499 2.00000 29 -19.5550 2.00000 30 -19.5449 2.00000 31 -19.5413 2.00000 32 -19.5326 2.00000 33 -19.5227 2.00000 34 -19.5158 2.00000 35 -19.4816 2.00000 36 -19.4732 2.00000 37 -19.2812 2.00000 38 -19.2418 2.00000 39 -19.1972 2.00000 40 -19.1961 2.00000 41 -19.1918 2.00000 42 -19.1794 2.00000 43 -19.1683 2.00000 44 -19.1646 2.00000 45 -19.1583 2.00000 46 -19.1525 2.00000 47 -19.0910 2.00000 48 -19.0706 2.00000 49 -19.0698 2.00000 50 -19.0245 2.00000 51 -18.9751 2.00000 52 -18.9377 2.00000 53 -18.9332 2.00000 54 -18.9271 2.00000 55 -18.8836 2.00000 56 -18.8715 2.00000 57 -18.8677 2.00000 58 -18.8671 2.00000 59 -18.8249 2.00000 60 -18.8048 2.00000 61 -18.7677 2.00000 62 -18.7455 2.00000 63 -13.3928 2.00000 64 -13.3912 2.00000 65 -12.8293 2.00000 66 -12.8228 2.00000 67 -12.7909 2.00000 68 -12.7871 2.00000 69 -12.6795 2.00000 70 -12.6770 2.00000 71 -11.4547 2.00000 72 -11.4546 2.00000 73 -11.4407 2.00000 74 -11.4382 2.00000 75 -11.4094 2.00000 76 -11.4094 2.00000 77 -11.1882 2.00000 78 -11.1854 2.00000 79 -11.1616 2.00000 80 -11.1566 2.00000 81 -11.1475 2.00000 82 -11.1475 2.00000 83 -11.1116 2.00000 84 -11.1017 2.00000 85 -11.0846 2.00000 86 -11.0779 2.00000 87 -11.0498 2.00000 88 -11.0471 2.00000 89 -11.0309 2.00000 90 -11.0250 2.00000 91 -11.0236 2.00000 92 -11.0223 2.00000 93 -11.0119 2.00000 94 -11.0098 2.00000 95 -9.4483 2.00000 96 -9.2743 2.00000 97 -9.2463 2.00000 98 -9.0721 2.00000 99 -9.0712 2.00000 100 -8.8257 2.00000 101 -8.8240 2.00000 102 -8.6693 2.00000 103 -7.9942 2.00000 104 -7.8300 2.00000 105 -7.8127 2.00000 106 -7.7045 2.00000 107 -7.6903 2.00000 108 -7.6657 2.00000 109 -7.6289 2.00000 110 -7.5955 2.00000 111 -7.5831 2.00000 112 -7.4824 2.00000 113 -7.4794 2.00000 114 -7.4368 2.00000 115 -7.4153 2.00000 116 -7.4136 2.00000 117 -7.3744 2.00000 118 -7.3360 2.00000 119 -7.2922 2.00000 120 -7.2751 2.00000 121 -7.2631 2.00000 122 -7.2030 2.00000 123 -7.1692 2.00000 124 -7.0535 2.00000 125 -7.0109 2.00000 126 -6.9716 2.00000 127 -6.9629 2.00000 128 -6.8609 2.00000 129 -6.7697 2.00000 130 -6.7409 2.00000 131 -6.6463 2.00000 132 -6.6403 2.00000 133 -6.6208 2.00000 134 -6.5776 2.00000 135 -6.5555 2.00000 136 -6.4899 2.00000 137 -6.3694 2.00000 138 -6.3545 2.00000 139 -6.3434 2.00000 140 -6.2240 2.00000 141 -6.2176 2.00000 142 -6.1958 2.00000 143 -6.0793 2.00000 144 -6.0713 2.00000 145 -5.9346 2.00000 146 -5.9342 2.00000 147 -5.7366 2.00000 148 -5.6967 2.00000 149 -5.3386 2.00000 150 -5.2926 2.00000 151 -5.1754 2.00000 152 -5.1530 2.00000 153 -4.9359 2.00000 154 -4.8840 2.00000 155 -4.8727 2.00000 156 -4.8277 2.00000 157 -4.7995 2.00000 158 -4.6557 2.00000 159 -4.5716 2.00000 160 -4.5674 2.00000 161 -4.5410 2.00000 162 -4.4528 2.00000 163 -4.4301 2.00000 164 -4.3766 2.00000 165 -4.3201 2.00000 166 -4.2916 2.00000 167 -4.1240 2.00000 168 -4.1079 2.00000 169 -3.7971 2.00000 170 -3.7484 2.00000 171 -3.7319 2.00000 172 -3.6724 2.00000 173 -3.6322 2.00000 174 -3.5910 2.00000 175 -3.5218 2.00000 176 -3.4965 2.00000 177 -3.4463 2.00000 178 -3.4460 2.00000 179 -3.3973 2.00000 180 -3.3452 2.00000 181 -3.2666 2.00000 182 -3.2462 2.00000 183 -3.2391 2.00000 184 -3.2383 2.00000 185 -3.1879 2.00000 186 -3.1705 2.00000 187 -3.1570 2.00000 188 -3.1210 2.00000 189 -3.1201 2.00000 190 -3.0905 2.00000 191 -3.0445 2.00000 192 -2.9868 2.00000 193 -2.9609 2.00000 194 -2.9505 2.00000 195 -2.9035 2.00000 196 -2.8469 2.00000 197 -2.8365 2.00000 198 -2.8197 2.00000 199 -2.8171 2.00000 200 -2.7440 2.00000 201 -2.7418 2.00000 202 -2.6638 2.00000 203 -2.5851 2.00000 204 -2.5757 2.00000 205 -2.5544 2.00000 206 -2.5343 2.00000 207 -2.5210 2.00000 208 -2.4901 2.00000 209 -2.4020 2.00000 210 -2.3830 2.00000 211 -2.3173 2.00000 212 -2.2685 2.00000 213 -2.2491 2.00000 214 -2.2254 2.00000 215 -2.1892 2.00000 216 -2.1633 2.00000 217 -2.1274 2.00000 218 -2.1228 2.00000 219 -2.0326 2.00000 220 -2.0059 2.00000 221 -1.9780 2.00000 222 -1.9608 2.00000 223 -1.8908 2.00000 224 -1.7812 2.00000 225 -1.7648 2.00000 226 -1.7523 2.00000 227 -1.7245 2.00000 228 -1.7024 2.00000 229 -1.5848 2.00000 230 -1.5771 2.00000 231 -1.5234 2.00000 232 -1.5187 2.00000 233 -1.4800 2.00000 234 -1.4718 2.00000 235 -1.3899 2.00000 236 -1.3716 2.00000 237 -1.2977 2.00000 238 -1.2691 2.00000 239 -1.2459 2.00000 240 -1.1969 2.00000 241 -1.1828 2.00000 242 -1.1631 2.00000 243 -1.1559 2.00000 244 -1.1467 2.00000 245 -1.1233 2.00000 246 -1.0769 2.00000 247 -1.0760 2.00000 248 -1.0461 2.00000 249 -1.0302 2.00000 250 -1.0279 2.00000 251 -1.0231 2.00000 252 -0.9643 2.00000 253 -0.9491 2.00000 254 -0.9407 2.00000 255 -0.9343 2.00000 256 -0.9059 2.00000 257 -0.8920 2.00000 258 -0.8809 2.00000 259 -0.8744 2.00000 260 -0.8681 2.00000 261 -0.8352 2.00000 262 -0.8305 2.00000 263 -0.8174 2.00000 264 -0.8035 2.00000 265 -0.7885 2.00000 266 -0.7700 2.00000 267 -0.7401 2.00000 268 -0.7157 2.00000 269 -0.7093 2.00000 270 -0.6890 2.00000 271 -0.6398 2.00000 272 -0.6292 2.00000 273 -0.6248 2.00000 274 -0.6177 2.00000 275 -0.5605 2.00000 276 -0.5471 2.00000 277 -0.5391 2.00000 278 -0.5342 2.00000 279 -0.3341 2.00000 280 -0.3209 2.00000 281 4.6699 0.00000 282 5.7923 0.00000 283 6.0111 0.00000 284 6.3367 0.00000 285 6.4370 0.00000 286 6.6132 0.00000 287 6.6547 0.00000 288 6.7225 0.00000 289 6.8659 0.00000 290 6.9368 0.00000 291 7.0703 0.00000 292 7.1139 0.00000 293 7.1429 0.00000 294 7.2303 0.00000 295 7.3080 0.00000 296 7.3347 0.00000 297 7.3735 0.00000 298 7.4748 0.00000 299 7.5693 0.00000 300 7.6587 0.00000 301 7.6921 0.00000 302 7.6945 0.00000 303 7.7618 0.00000 304 7.7705 0.00000 305 7.8092 0.00000 306 7.8421 0.00000 307 7.8581 0.00000 308 7.9116 0.00000 309 7.9241 0.00000 310 8.0214 0.00000 311 8.0489 0.00000 312 8.0656 0.00000 313 8.1034 0.00000 314 8.1035 0.00000 315 8.1641 0.00000 316 8.1654 0.00000 317 8.1904 0.00000 318 8.2083 0.00000 319 8.2236 0.00000 320 8.2730 0.00000 321 8.2816 0.00000 322 8.2965 0.00000 323 8.3496 0.00000 324 8.4359 0.00000 325 8.4548 0.00000 326 8.4656 0.00000 327 8.5159 0.00000 328 8.5249 0.00000 329 8.5536 0.00000 330 8.6430 0.00000 331 8.6897 0.00000 332 8.6926 0.00000 333 8.7227 0.00000 334 8.7247 0.00000 335 8.7313 0.00000 336 8.7846 0.00000 337 8.7970 0.00000 338 8.8339 0.00000 339 8.9303 0.00000 340 8.9352 0.00000 341 8.9604 0.00000 342 8.9848 0.00000 343 9.0229 0.00000 344 9.0323 0.00000 345 9.0342 0.00000 346 9.0469 0.00000 347 9.1467 0.00000 348 9.1742 0.00000 349 9.1986 0.00000 350 9.2211 0.00000 351 9.2436 0.00000 352 9.3215 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9354 2.00000 2 -27.9354 2.00000 3 -27.6506 2.00000 4 -27.6506 2.00000 5 -27.5309 2.00000 6 -27.5309 2.00000 7 -27.5254 2.00000 8 -27.5254 2.00000 9 -23.4373 2.00000 10 -23.4293 2.00000 11 -23.3698 2.00000 12 -23.3649 2.00000 13 -23.1271 2.00000 14 -23.1204 2.00000 15 -23.0655 2.00000 16 -23.0618 2.00000 17 -19.9288 2.00000 18 -19.8844 2.00000 19 -19.8823 2.00000 20 -19.8361 2.00000 21 -19.7755 2.00000 22 -19.7547 2.00000 23 -19.7415 2.00000 24 -19.7387 2.00000 25 -19.6865 2.00000 26 -19.6608 2.00000 27 -19.6516 2.00000 28 -19.6507 2.00000 29 -19.5563 2.00000 30 -19.5458 2.00000 31 -19.5395 2.00000 32 -19.5315 2.00000 33 -19.5209 2.00000 34 -19.5181 2.00000 35 -19.4773 2.00000 36 -19.4769 2.00000 37 -19.2787 2.00000 38 -19.2443 2.00000 39 -19.2009 2.00000 40 -19.1957 2.00000 41 -19.1922 2.00000 42 -19.1790 2.00000 43 -19.1713 2.00000 44 -19.1630 2.00000 45 -19.1562 2.00000 46 -19.1527 2.00000 47 -19.0865 2.00000 48 -19.0764 2.00000 49 -19.0604 2.00000 50 -19.0306 2.00000 51 -18.9741 2.00000 52 -18.9375 2.00000 53 -18.9344 2.00000 54 -18.9273 2.00000 55 -18.8841 2.00000 56 -18.8704 2.00000 57 -18.8680 2.00000 58 -18.8667 2.00000 59 -18.8246 2.00000 60 -18.8050 2.00000 61 -18.7680 2.00000 62 -18.7454 2.00000 63 -13.3920 2.00000 64 -13.3920 2.00000 65 -12.8266 2.00000 66 -12.8259 2.00000 67 -12.7892 2.00000 68 -12.7887 2.00000 69 -12.6783 2.00000 70 -12.6778 2.00000 71 -11.4549 2.00000 72 -11.4545 2.00000 73 -11.4399 2.00000 74 -11.4390 2.00000 75 -11.4095 2.00000 76 -11.4093 2.00000 77 -11.1869 2.00000 78 -11.1868 2.00000 79 -11.1606 2.00000 80 -11.1601 2.00000 81 -11.1468 2.00000 82 -11.1463 2.00000 83 -11.1073 2.00000 84 -11.1072 2.00000 85 -11.0806 2.00000 86 -11.0805 2.00000 87 -11.0484 2.00000 88 -11.0484 2.00000 89 -11.0286 2.00000 90 -11.0282 2.00000 91 -11.0229 2.00000 92 -11.0227 2.00000 93 -11.0107 2.00000 94 -11.0107 2.00000 95 -9.4363 2.00000 96 -9.3053 2.00000 97 -9.2305 2.00000 98 -9.1085 2.00000 99 -9.0072 2.00000 100 -8.8804 2.00000 101 -8.7873 2.00000 102 -8.6779 2.00000 103 -7.9820 2.00000 104 -7.8621 2.00000 105 -7.8137 2.00000 106 -7.6899 2.00000 107 -7.6791 2.00000 108 -7.6612 2.00000 109 -7.6240 2.00000 110 -7.6204 2.00000 111 -7.5436 2.00000 112 -7.5419 2.00000 113 -7.4370 2.00000 114 -7.4189 2.00000 115 -7.4083 2.00000 116 -7.4017 2.00000 117 -7.3771 2.00000 118 -7.3653 2.00000 119 -7.2872 2.00000 120 -7.2835 2.00000 121 -7.2512 2.00000 122 -7.2129 2.00000 123 -7.1386 2.00000 124 -7.0683 2.00000 125 -7.0094 2.00000 126 -7.0019 2.00000 127 -6.9665 2.00000 128 -6.9240 2.00000 129 -6.7337 2.00000 130 -6.7021 2.00000 131 -6.6843 2.00000 132 -6.6422 2.00000 133 -6.5871 2.00000 134 -6.5732 2.00000 135 -6.5318 2.00000 136 -6.4899 2.00000 137 -6.4127 2.00000 138 -6.3656 2.00000 139 -6.3148 2.00000 140 -6.2373 2.00000 141 -6.2115 2.00000 142 -6.1980 2.00000 143 -6.0749 2.00000 144 -6.0730 2.00000 145 -5.9421 2.00000 146 -5.9247 2.00000 147 -5.7278 2.00000 148 -5.7060 2.00000 149 -5.3250 2.00000 150 -5.3014 2.00000 151 -5.1970 2.00000 152 -5.1481 2.00000 153 -4.9167 2.00000 154 -4.8987 2.00000 155 -4.8643 2.00000 156 -4.8184 2.00000 157 -4.7549 2.00000 158 -4.7131 2.00000 159 -4.5660 2.00000 160 -4.5644 2.00000 161 -4.4988 2.00000 162 -4.4776 2.00000 163 -4.4177 2.00000 164 -4.3998 2.00000 165 -4.3133 2.00000 166 -4.3118 2.00000 167 -4.1336 2.00000 168 -4.1035 2.00000 169 -3.8080 2.00000 170 -3.7621 2.00000 171 -3.7116 2.00000 172 -3.6719 2.00000 173 -3.6202 2.00000 174 -3.5893 2.00000 175 -3.5496 2.00000 176 -3.4971 2.00000 177 -3.4651 2.00000 178 -3.4386 2.00000 179 -3.3843 2.00000 180 -3.3700 2.00000 181 -3.2529 2.00000 182 -3.2511 2.00000 183 -3.2277 2.00000 184 -3.2155 2.00000 185 -3.1678 2.00000 186 -3.1579 2.00000 187 -3.1568 2.00000 188 -3.1512 2.00000 189 -3.1137 2.00000 190 -3.0904 2.00000 191 -3.0494 2.00000 192 -2.9671 2.00000 193 -2.9638 2.00000 194 -2.9315 2.00000 195 -2.9104 2.00000 196 -2.8940 2.00000 197 -2.8621 2.00000 198 -2.8278 2.00000 199 -2.7993 2.00000 200 -2.7379 2.00000 201 -2.6902 2.00000 202 -2.6805 2.00000 203 -2.5830 2.00000 204 -2.5640 2.00000 205 -2.5494 2.00000 206 -2.5423 2.00000 207 -2.5109 2.00000 208 -2.4967 2.00000 209 -2.4126 2.00000 210 -2.3803 2.00000 211 -2.2986 2.00000 212 -2.2981 2.00000 213 -2.2232 2.00000 214 -2.2149 2.00000 215 -2.1900 2.00000 216 -2.1643 2.00000 217 -2.1295 2.00000 218 -2.1114 2.00000 219 -2.0967 2.00000 220 -1.9979 2.00000 221 -1.9805 2.00000 222 -1.9504 2.00000 223 -1.8717 2.00000 224 -1.7775 2.00000 225 -1.7771 2.00000 226 -1.7558 2.00000 227 -1.7244 2.00000 228 -1.7137 2.00000 229 -1.5792 2.00000 230 -1.5785 2.00000 231 -1.5141 2.00000 232 -1.5079 2.00000 233 -1.4931 2.00000 234 -1.4409 2.00000 235 -1.3923 2.00000 236 -1.3830 2.00000 237 -1.3046 2.00000 238 -1.2626 2.00000 239 -1.2589 2.00000 240 -1.1895 2.00000 241 -1.1792 2.00000 242 -1.1615 2.00000 243 -1.1532 2.00000 244 -1.1338 2.00000 245 -1.1257 2.00000 246 -1.0892 2.00000 247 -1.0863 2.00000 248 -1.0726 2.00000 249 -1.0227 2.00000 250 -1.0053 2.00000 251 -0.9977 2.00000 252 -0.9847 2.00000 253 -0.9834 2.00000 254 -0.9528 2.00000 255 -0.9207 2.00000 256 -0.9108 2.00000 257 -0.8969 2.00000 258 -0.8825 2.00000 259 -0.8729 2.00000 260 -0.8513 2.00000 261 -0.8427 2.00000 262 -0.8200 2.00000 263 -0.7953 2.00000 264 -0.7758 2.00000 265 -0.7667 2.00000 266 -0.7642 2.00000 267 -0.7600 2.00000 268 -0.7519 2.00000 269 -0.7052 2.00000 270 -0.7022 2.00000 271 -0.6663 2.00000 272 -0.6327 2.00000 273 -0.6319 2.00000 274 -0.6081 2.00000 275 -0.5639 2.00000 276 -0.5541 2.00000 277 -0.5466 2.00000 278 -0.4875 2.00000 279 -0.3420 2.00000 280 -0.3316 2.00000 281 5.0312 0.00000 282 5.1806 0.00000 283 6.1093 0.00000 284 6.2149 0.00000 285 6.4637 0.00000 286 6.6472 0.00000 287 6.6621 0.00000 288 6.7614 0.00000 289 6.9194 0.00000 290 7.0147 0.00000 291 7.1172 0.00000 292 7.2095 0.00000 293 7.2761 0.00000 294 7.3172 0.00000 295 7.3341 0.00000 296 7.3488 0.00000 297 7.3963 0.00000 298 7.5163 0.00000 299 7.5583 0.00000 300 7.5858 0.00000 301 7.6437 0.00000 302 7.6502 0.00000 303 7.7289 0.00000 304 7.7600 0.00000 305 7.7930 0.00000 306 7.8079 0.00000 307 7.8923 0.00000 308 7.9365 0.00000 309 7.9402 0.00000 310 7.9553 0.00000 311 7.9742 0.00000 312 8.0190 0.00000 313 8.0673 0.00000 314 8.0676 0.00000 315 8.0943 0.00000 316 8.1275 0.00000 317 8.1629 0.00000 318 8.2252 0.00000 319 8.2368 0.00000 320 8.2778 0.00000 321 8.3332 0.00000 322 8.3572 0.00000 323 8.3926 0.00000 324 8.4243 0.00000 325 8.4542 0.00000 326 8.4842 0.00000 327 8.5022 0.00000 328 8.5284 0.00000 329 8.5619 0.00000 330 8.5689 0.00000 331 8.5753 0.00000 332 8.6636 0.00000 333 8.6664 0.00000 334 8.7089 0.00000 335 8.7507 0.00000 336 8.8069 0.00000 337 8.8150 0.00000 338 8.8613 0.00000 339 8.8843 0.00000 340 8.9542 0.00000 341 8.9572 0.00000 342 9.0076 0.00000 343 9.0185 0.00000 344 9.0507 0.00000 345 9.0578 0.00000 346 9.0589 0.00000 347 9.1524 0.00000 348 9.1807 0.00000 349 9.2046 0.00000 350 9.2362 0.00000 351 9.2496 0.00000 352 9.2647 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9354 2.00000 2 -27.9354 2.00000 3 -27.6506 2.00000 4 -27.6506 2.00000 5 -27.5310 2.00000 6 -27.5309 2.00000 7 -27.5255 2.00000 8 -27.5254 2.00000 9 -23.4365 2.00000 10 -23.4301 2.00000 11 -23.3707 2.00000 12 -23.3641 2.00000 13 -23.1276 2.00000 14 -23.1199 2.00000 15 -23.0651 2.00000 16 -23.0624 2.00000 17 -19.9294 2.00000 18 -19.8847 2.00000 19 -19.8815 2.00000 20 -19.8350 2.00000 21 -19.7731 2.00000 22 -19.7560 2.00000 23 -19.7422 2.00000 24 -19.7406 2.00000 25 -19.6872 2.00000 26 -19.6597 2.00000 27 -19.6539 2.00000 28 -19.6498 2.00000 29 -19.5567 2.00000 30 -19.5469 2.00000 31 -19.5388 2.00000 32 -19.5279 2.00000 33 -19.5234 2.00000 34 -19.5183 2.00000 35 -19.4772 2.00000 36 -19.4769 2.00000 37 -19.2758 2.00000 38 -19.2463 2.00000 39 -19.2066 2.00000 40 -19.1988 2.00000 41 -19.1870 2.00000 42 -19.1791 2.00000 43 -19.1740 2.00000 44 -19.1608 2.00000 45 -19.1553 2.00000 46 -19.1534 2.00000 47 -19.0807 2.00000 48 -19.0766 2.00000 49 -19.0557 2.00000 50 -19.0381 2.00000 51 -18.9753 2.00000 52 -18.9370 2.00000 53 -18.9342 2.00000 54 -18.9278 2.00000 55 -18.8846 2.00000 56 -18.8698 2.00000 57 -18.8684 2.00000 58 -18.8661 2.00000 59 -18.8243 2.00000 60 -18.8052 2.00000 61 -18.7684 2.00000 62 -18.7453 2.00000 63 -13.3928 2.00000 64 -13.3912 2.00000 65 -12.8295 2.00000 66 -12.8229 2.00000 67 -12.7906 2.00000 68 -12.7871 2.00000 69 -12.6798 2.00000 70 -12.6764 2.00000 71 -11.4553 2.00000 72 -11.4543 2.00000 73 -11.4398 2.00000 74 -11.4391 2.00000 75 -11.4095 2.00000 76 -11.4092 2.00000 77 -11.1880 2.00000 78 -11.1855 2.00000 79 -11.1611 2.00000 80 -11.1577 2.00000 81 -11.1485 2.00000 82 -11.1470 2.00000 83 -11.1120 2.00000 84 -11.1012 2.00000 85 -11.0842 2.00000 86 -11.0789 2.00000 87 -11.0501 2.00000 88 -11.0467 2.00000 89 -11.0314 2.00000 90 -11.0243 2.00000 91 -11.0231 2.00000 92 -11.0231 2.00000 93 -11.0119 2.00000 94 -11.0098 2.00000 95 -9.4477 2.00000 96 -9.2690 2.00000 97 -9.2372 2.00000 98 -9.0867 2.00000 99 -9.0460 2.00000 100 -8.8620 2.00000 101 -8.8574 2.00000 102 -8.6209 2.00000 103 -7.9865 2.00000 104 -7.8458 2.00000 105 -7.8201 2.00000 106 -7.7145 2.00000 107 -7.6811 2.00000 108 -7.6618 2.00000 109 -7.6276 2.00000 110 -7.6078 2.00000 111 -7.5974 2.00000 112 -7.4552 2.00000 113 -7.4364 2.00000 114 -7.4264 2.00000 115 -7.4262 2.00000 116 -7.4065 2.00000 117 -7.3659 2.00000 118 -7.3434 2.00000 119 -7.2859 2.00000 120 -7.2654 2.00000 121 -7.2506 2.00000 122 -7.2485 2.00000 123 -7.1827 2.00000 124 -7.0696 2.00000 125 -7.0041 2.00000 126 -6.9746 2.00000 127 -6.9665 2.00000 128 -6.8777 2.00000 129 -6.8046 2.00000 130 -6.7501 2.00000 131 -6.6342 2.00000 132 -6.6191 2.00000 133 -6.5984 2.00000 134 -6.5538 2.00000 135 -6.5257 2.00000 136 -6.5017 2.00000 137 -6.4191 2.00000 138 -6.3630 2.00000 139 -6.3310 2.00000 140 -6.2266 2.00000 141 -6.2115 2.00000 142 -6.1916 2.00000 143 -6.0839 2.00000 144 -6.0674 2.00000 145 -5.9517 2.00000 146 -5.9126 2.00000 147 -5.7191 2.00000 148 -5.7154 2.00000 149 -5.3493 2.00000 150 -5.2537 2.00000 151 -5.2236 2.00000 152 -5.1429 2.00000 153 -4.9299 2.00000 154 -4.9155 2.00000 155 -4.8304 2.00000 156 -4.8166 2.00000 157 -4.7648 2.00000 158 -4.6689 2.00000 159 -4.6266 2.00000 160 -4.5531 2.00000 161 -4.4854 2.00000 162 -4.4709 2.00000 163 -4.4551 2.00000 164 -4.3631 2.00000 165 -4.3269 2.00000 166 -4.3170 2.00000 167 -4.1408 2.00000 168 -4.0981 2.00000 169 -3.8238 2.00000 170 -3.7385 2.00000 171 -3.7323 2.00000 172 -3.6665 2.00000 173 -3.6144 2.00000 174 -3.6118 2.00000 175 -3.4989 2.00000 176 -3.4986 2.00000 177 -3.4952 2.00000 178 -3.4016 2.00000 179 -3.3963 2.00000 180 -3.3855 2.00000 181 -3.2850 2.00000 182 -3.2546 2.00000 183 -3.2191 2.00000 184 -3.2190 2.00000 185 -3.1830 2.00000 186 -3.1549 2.00000 187 -3.1451 2.00000 188 -3.1343 2.00000 189 -3.0910 2.00000 190 -3.0904 2.00000 191 -3.0551 2.00000 192 -2.9949 2.00000 193 -2.9775 2.00000 194 -2.9245 2.00000 195 -2.8946 2.00000 196 -2.8762 2.00000 197 -2.8651 2.00000 198 -2.8194 2.00000 199 -2.7738 2.00000 200 -2.7382 2.00000 201 -2.7068 2.00000 202 -2.6574 2.00000 203 -2.5787 2.00000 204 -2.5730 2.00000 205 -2.5545 2.00000 206 -2.5443 2.00000 207 -2.5366 2.00000 208 -2.4794 2.00000 209 -2.4233 2.00000 210 -2.3791 2.00000 211 -2.3218 2.00000 212 -2.2688 2.00000 213 -2.2204 2.00000 214 -2.1977 2.00000 215 -2.1932 2.00000 216 -2.1750 2.00000 217 -2.1660 2.00000 218 -2.1090 2.00000 219 -2.0197 2.00000 220 -2.0137 2.00000 221 -1.9751 2.00000 222 -1.9638 2.00000 223 -1.8950 2.00000 224 -1.7824 2.00000 225 -1.7760 2.00000 226 -1.7583 2.00000 227 -1.7536 2.00000 228 -1.7034 2.00000 229 -1.5807 2.00000 230 -1.5648 2.00000 231 -1.5094 2.00000 232 -1.5051 2.00000 233 -1.5001 2.00000 234 -1.4351 2.00000 235 -1.3922 2.00000 236 -1.3768 2.00000 237 -1.3045 2.00000 238 -1.2618 2.00000 239 -1.2559 2.00000 240 -1.2251 2.00000 241 -1.1922 2.00000 242 -1.1700 2.00000 243 -1.1463 2.00000 244 -1.1454 2.00000 245 -1.1104 2.00000 246 -1.0983 2.00000 247 -1.0500 2.00000 248 -1.0441 2.00000 249 -1.0341 2.00000 250 -1.0318 2.00000 251 -0.9928 2.00000 252 -0.9855 2.00000 253 -0.9704 2.00000 254 -0.9332 2.00000 255 -0.9331 2.00000 256 -0.8974 2.00000 257 -0.8963 2.00000 258 -0.8840 2.00000 259 -0.8819 2.00000 260 -0.8661 2.00000 261 -0.8491 2.00000 262 -0.8350 2.00000 263 -0.8127 2.00000 264 -0.7862 2.00000 265 -0.7805 2.00000 266 -0.7550 2.00000 267 -0.7407 2.00000 268 -0.7225 2.00000 269 -0.6975 2.00000 270 -0.6917 2.00000 271 -0.6646 2.00000 272 -0.6498 2.00000 273 -0.6349 2.00000 274 -0.6076 2.00000 275 -0.5765 2.00000 276 -0.5540 2.00000 277 -0.5497 2.00000 278 -0.4868 2.00000 279 -0.3381 2.00000 280 -0.3257 2.00000 281 5.2206 0.00000 282 5.4075 0.00000 283 5.4377 0.00000 284 6.0134 0.00000 285 6.5931 0.00000 286 6.6610 0.00000 287 6.8820 0.00000 288 6.9208 0.00000 289 6.9884 0.00000 290 7.0799 0.00000 291 7.1441 0.00000 292 7.1497 0.00000 293 7.3088 0.00000 294 7.3432 0.00000 295 7.3761 0.00000 296 7.3910 0.00000 297 7.3969 0.00000 298 7.4311 0.00000 299 7.4451 0.00000 300 7.5349 0.00000 301 7.6158 0.00000 302 7.7202 0.00000 303 7.7490 0.00000 304 7.8018 0.00000 305 7.8286 0.00000 306 7.8470 0.00000 307 7.8825 0.00000 308 7.8926 0.00000 309 7.9036 0.00000 310 7.9890 0.00000 311 8.0016 0.00000 312 8.0166 0.00000 313 8.0568 0.00000 314 8.0765 0.00000 315 8.0943 0.00000 316 8.1048 0.00000 317 8.1624 0.00000 318 8.1638 0.00000 319 8.1870 0.00000 320 8.2722 0.00000 321 8.2784 0.00000 322 8.3073 0.00000 323 8.3994 0.00000 324 8.4218 0.00000 325 8.4334 0.00000 326 8.4960 0.00000 327 8.5242 0.00000 328 8.5409 0.00000 329 8.5597 0.00000 330 8.6048 0.00000 331 8.6768 0.00000 332 8.7091 0.00000 333 8.7101 0.00000 334 8.7542 0.00000 335 8.7651 0.00000 336 8.7810 0.00000 337 8.7986 0.00000 338 8.8097 0.00000 339 8.8105 0.00000 340 8.8570 0.00000 341 8.9104 0.00000 342 8.9488 0.00000 343 8.9652 0.00000 344 9.0387 0.00000 345 9.0658 0.00000 346 9.0720 0.00000 347 9.0876 0.00000 348 9.1633 0.00000 349 9.1880 0.00000 350 9.1980 0.00000 351 9.2506 0.00000 352 9.2568 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9354 2.00000 2 -27.9354 2.00000 3 -27.6506 2.00000 4 -27.6506 2.00000 5 -27.5310 2.00000 6 -27.5309 2.00000 7 -27.5255 2.00000 8 -27.5254 2.00000 9 -23.4377 2.00000 10 -23.4282 2.00000 11 -23.3688 2.00000 12 -23.3656 2.00000 13 -23.1269 2.00000 14 -23.1212 2.00000 15 -23.0662 2.00000 16 -23.0614 2.00000 17 -19.9374 2.00000 18 -19.8958 2.00000 19 -19.8792 2.00000 20 -19.8219 2.00000 21 -19.7702 2.00000 22 -19.7663 2.00000 23 -19.7346 2.00000 24 -19.7344 2.00000 25 -19.6791 2.00000 26 -19.6694 2.00000 27 -19.6488 2.00000 28 -19.6470 2.00000 29 -19.5664 2.00000 30 -19.5663 2.00000 31 -19.5349 2.00000 32 -19.5239 2.00000 33 -19.5239 2.00000 34 -19.4974 2.00000 35 -19.4812 2.00000 36 -19.4755 2.00000 37 -19.2751 2.00000 38 -19.2409 2.00000 39 -19.1971 2.00000 40 -19.1962 2.00000 41 -19.1909 2.00000 42 -19.1785 2.00000 43 -19.1700 2.00000 44 -19.1693 2.00000 45 -19.1504 2.00000 46 -19.1479 2.00000 47 -19.0865 2.00000 48 -19.0768 2.00000 49 -19.0715 2.00000 50 -19.0294 2.00000 51 -18.9727 2.00000 52 -18.9411 2.00000 53 -18.9342 2.00000 54 -18.9306 2.00000 55 -18.8841 2.00000 56 -18.8726 2.00000 57 -18.8713 2.00000 58 -18.8677 2.00000 59 -18.8240 2.00000 60 -18.8037 2.00000 61 -18.7676 2.00000 62 -18.7455 2.00000 63 -13.3954 2.00000 64 -13.3948 2.00000 65 -12.8295 2.00000 66 -12.8238 2.00000 67 -12.7824 2.00000 68 -12.7808 2.00000 69 -12.6802 2.00000 70 -12.6756 2.00000 71 -11.4559 2.00000 72 -11.4552 2.00000 73 -11.4407 2.00000 74 -11.4386 2.00000 75 -11.4137 2.00000 76 -11.4131 2.00000 77 -11.1875 2.00000 78 -11.1849 2.00000 79 -11.1622 2.00000 80 -11.1569 2.00000 81 -11.1475 2.00000 82 -11.1471 2.00000 83 -11.1131 2.00000 84 -11.1022 2.00000 85 -11.0844 2.00000 86 -11.0777 2.00000 87 -11.0501 2.00000 88 -11.0465 2.00000 89 -11.0300 2.00000 90 -11.0250 2.00000 91 -11.0240 2.00000 92 -11.0236 2.00000 93 -11.0124 2.00000 94 -11.0090 2.00000 95 -9.4037 2.00000 96 -9.2130 2.00000 97 -9.1992 2.00000 98 -9.1087 2.00000 99 -9.0149 2.00000 100 -8.9031 2.00000 101 -8.8977 2.00000 102 -8.7351 2.00000 103 -7.9521 2.00000 104 -7.8869 2.00000 105 -7.8743 2.00000 106 -7.6996 2.00000 107 -7.6940 2.00000 108 -7.6715 2.00000 109 -7.6168 2.00000 110 -7.5935 2.00000 111 -7.5708 2.00000 112 -7.4911 2.00000 113 -7.4685 2.00000 114 -7.4467 2.00000 115 -7.4238 2.00000 116 -7.3971 2.00000 117 -7.3619 2.00000 118 -7.3347 2.00000 119 -7.3041 2.00000 120 -7.2779 2.00000 121 -7.2506 2.00000 122 -7.1673 2.00000 123 -7.1581 2.00000 124 -7.0948 2.00000 125 -7.0479 2.00000 126 -6.9319 2.00000 127 -6.8886 2.00000 128 -6.8826 2.00000 129 -6.7418 2.00000 130 -6.7236 2.00000 131 -6.6958 2.00000 132 -6.6415 2.00000 133 -6.5697 2.00000 134 -6.5561 2.00000 135 -6.5329 2.00000 136 -6.4882 2.00000 137 -6.3695 2.00000 138 -6.3284 2.00000 139 -6.2952 2.00000 140 -6.2669 2.00000 141 -6.2645 2.00000 142 -6.1496 2.00000 143 -6.1363 2.00000 144 -6.1207 2.00000 145 -5.9395 2.00000 146 -5.9252 2.00000 147 -5.7310 2.00000 148 -5.6945 2.00000 149 -5.3461 2.00000 150 -5.2642 2.00000 151 -5.1584 2.00000 152 -5.1312 2.00000 153 -4.9701 2.00000 154 -4.8981 2.00000 155 -4.8300 2.00000 156 -4.8286 2.00000 157 -4.8052 2.00000 158 -4.6513 2.00000 159 -4.5941 2.00000 160 -4.5659 2.00000 161 -4.5247 2.00000 162 -4.5055 2.00000 163 -4.4360 2.00000 164 -4.3540 2.00000 165 -4.2945 2.00000 166 -4.2570 2.00000 167 -4.2139 2.00000 168 -4.1932 2.00000 169 -3.8033 2.00000 170 -3.7843 2.00000 171 -3.7595 2.00000 172 -3.6250 2.00000 173 -3.5898 2.00000 174 -3.5512 2.00000 175 -3.4642 2.00000 176 -3.4271 2.00000 177 -3.4036 2.00000 178 -3.3430 2.00000 179 -3.3386 2.00000 180 -3.3141 2.00000 181 -3.3115 2.00000 182 -3.2399 2.00000 183 -3.2037 2.00000 184 -3.2019 2.00000 185 -3.1751 2.00000 186 -3.1647 2.00000 187 -3.1444 2.00000 188 -3.1336 2.00000 189 -3.1058 2.00000 190 -3.0861 2.00000 191 -3.0658 2.00000 192 -3.0459 2.00000 193 -3.0078 2.00000 194 -2.9618 2.00000 195 -2.9365 2.00000 196 -2.8982 2.00000 197 -2.8964 2.00000 198 -2.8565 2.00000 199 -2.7954 2.00000 200 -2.7762 2.00000 201 -2.7213 2.00000 202 -2.6500 2.00000 203 -2.6275 2.00000 204 -2.6083 2.00000 205 -2.6060 2.00000 206 -2.5995 2.00000 207 -2.5371 2.00000 208 -2.5206 2.00000 209 -2.4001 2.00000 210 -2.3854 2.00000 211 -2.2947 2.00000 212 -2.2424 2.00000 213 -2.2375 2.00000 214 -2.2090 2.00000 215 -2.1849 2.00000 216 -2.1840 2.00000 217 -2.1310 2.00000 218 -2.0354 2.00000 219 -2.0076 2.00000 220 -1.9711 2.00000 221 -1.9440 2.00000 222 -1.9353 2.00000 223 -1.8619 2.00000 224 -1.7837 2.00000 225 -1.7635 2.00000 226 -1.7559 2.00000 227 -1.7384 2.00000 228 -1.7285 2.00000 229 -1.5536 2.00000 230 -1.5527 2.00000 231 -1.5109 2.00000 232 -1.5079 2.00000 233 -1.4974 2.00000 234 -1.4602 2.00000 235 -1.4148 2.00000 236 -1.3958 2.00000 237 -1.2979 2.00000 238 -1.2884 2.00000 239 -1.2573 2.00000 240 -1.1900 2.00000 241 -1.1714 2.00000 242 -1.1513 2.00000 243 -1.1459 2.00000 244 -1.1426 2.00000 245 -1.1292 2.00000 246 -1.0938 2.00000 247 -1.0619 2.00000 248 -1.0364 2.00000 249 -1.0357 2.00000 250 -1.0341 2.00000 251 -0.9876 2.00000 252 -0.9532 2.00000 253 -0.9529 2.00000 254 -0.9454 2.00000 255 -0.9266 2.00000 256 -0.9052 2.00000 257 -0.8983 2.00000 258 -0.8962 2.00000 259 -0.8818 2.00000 260 -0.8697 2.00000 261 -0.8684 2.00000 262 -0.8499 2.00000 263 -0.8309 2.00000 264 -0.8103 2.00000 265 -0.7976 2.00000 266 -0.7668 2.00000 267 -0.7461 2.00000 268 -0.7442 2.00000 269 -0.7162 2.00000 270 -0.7024 2.00000 271 -0.6965 2.00000 272 -0.6398 2.00000 273 -0.6355 2.00000 274 -0.6206 2.00000 275 -0.5635 2.00000 276 -0.5595 2.00000 277 -0.5403 2.00000 278 -0.5345 2.00000 279 -0.3375 2.00000 280 -0.3127 2.00000 281 5.2617 0.00000 282 5.4548 0.00000 283 6.2357 0.00000 284 6.2558 0.00000 285 6.3465 0.00000 286 6.4490 0.00000 287 6.6444 0.00000 288 6.8009 0.00000 289 6.8167 0.00000 290 6.8808 0.00000 291 7.0300 0.00000 292 7.0887 0.00000 293 7.1216 0.00000 294 7.1490 0.00000 295 7.2899 0.00000 296 7.3149 0.00000 297 7.3223 0.00000 298 7.3465 0.00000 299 7.3774 0.00000 300 7.6185 0.00000 301 7.6210 0.00000 302 7.6367 0.00000 303 7.7341 0.00000 304 7.7632 0.00000 305 7.7850 0.00000 306 7.8476 0.00000 307 7.8828 0.00000 308 7.9580 0.00000 309 7.9670 0.00000 310 8.0369 0.00000 311 8.0699 0.00000 312 8.0718 0.00000 313 8.0845 0.00000 314 8.0990 0.00000 315 8.1273 0.00000 316 8.2088 0.00000 317 8.2522 0.00000 318 8.2549 0.00000 319 8.2792 0.00000 320 8.2912 0.00000 321 8.3556 0.00000 322 8.4214 0.00000 323 8.4336 0.00000 324 8.4540 0.00000 325 8.4946 0.00000 326 8.4949 0.00000 327 8.5450 0.00000 328 8.5810 0.00000 329 8.6002 0.00000 330 8.6102 0.00000 331 8.6184 0.00000 332 8.7796 0.00000 333 8.7802 0.00000 334 8.8041 0.00000 335 8.8085 0.00000 336 8.8229 0.00000 337 8.8605 0.00000 338 8.8958 0.00000 339 8.8980 0.00000 340 8.9236 0.00000 341 8.9348 0.00000 342 8.9818 0.00000 343 8.9826 0.00000 344 8.9975 0.00000 345 9.0776 0.00000 346 9.1151 0.00000 347 9.1221 0.00000 348 9.1298 0.00000 349 9.1362 0.00000 350 9.1396 0.00000 351 9.2437 0.00000 352 9.2787 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9354 2.00000 2 -27.9354 2.00000 3 -27.6506 2.00000 4 -27.6506 2.00000 5 -27.5309 2.00000 6 -27.5309 2.00000 7 -27.5254 2.00000 8 -27.5254 2.00000 9 -23.4370 2.00000 10 -23.4290 2.00000 11 -23.3697 2.00000 12 -23.3647 2.00000 13 -23.1274 2.00000 14 -23.1208 2.00000 15 -23.0657 2.00000 16 -23.0620 2.00000 17 -19.9371 2.00000 18 -19.8965 2.00000 19 -19.8793 2.00000 20 -19.8225 2.00000 21 -19.7678 2.00000 22 -19.7645 2.00000 23 -19.7372 2.00000 24 -19.7369 2.00000 25 -19.6752 2.00000 26 -19.6696 2.00000 27 -19.6498 2.00000 28 -19.6497 2.00000 29 -19.5686 2.00000 30 -19.5636 2.00000 31 -19.5364 2.00000 32 -19.5245 2.00000 33 -19.5207 2.00000 34 -19.5014 2.00000 35 -19.4785 2.00000 36 -19.4758 2.00000 37 -19.2723 2.00000 38 -19.2435 2.00000 39 -19.2009 2.00000 40 -19.1940 2.00000 41 -19.1921 2.00000 42 -19.1783 2.00000 43 -19.1722 2.00000 44 -19.1680 2.00000 45 -19.1502 2.00000 46 -19.1485 2.00000 47 -19.0827 2.00000 48 -19.0763 2.00000 49 -19.0660 2.00000 50 -19.0361 2.00000 51 -18.9739 2.00000 52 -18.9412 2.00000 53 -18.9332 2.00000 54 -18.9309 2.00000 55 -18.8846 2.00000 56 -18.8733 2.00000 57 -18.8708 2.00000 58 -18.8668 2.00000 59 -18.8238 2.00000 60 -18.8041 2.00000 61 -18.7678 2.00000 62 -18.7455 2.00000 63 -13.3953 2.00000 64 -13.3950 2.00000 65 -12.8268 2.00000 66 -12.8268 2.00000 67 -12.7817 2.00000 68 -12.7814 2.00000 69 -12.6778 2.00000 70 -12.6777 2.00000 71 -11.4559 2.00000 72 -11.4555 2.00000 73 -11.4401 2.00000 74 -11.4393 2.00000 75 -11.4136 2.00000 76 -11.4133 2.00000 77 -11.1863 2.00000 78 -11.1863 2.00000 79 -11.1609 2.00000 80 -11.1603 2.00000 81 -11.1467 2.00000 82 -11.1461 2.00000 83 -11.1083 2.00000 84 -11.1082 2.00000 85 -11.0805 2.00000 86 -11.0805 2.00000 87 -11.0482 2.00000 88 -11.0481 2.00000 89 -11.0280 2.00000 90 -11.0277 2.00000 91 -11.0239 2.00000 92 -11.0237 2.00000 93 -11.0105 2.00000 94 -11.0104 2.00000 95 -9.4035 2.00000 96 -9.2128 2.00000 97 -9.1973 2.00000 98 -9.1032 2.00000 99 -9.0165 2.00000 100 -8.9122 2.00000 101 -8.8983 2.00000 102 -8.7315 2.00000 103 -7.9512 2.00000 104 -7.8900 2.00000 105 -7.8721 2.00000 106 -7.7023 2.00000 107 -7.7021 2.00000 108 -7.6459 2.00000 109 -7.6232 2.00000 110 -7.5942 2.00000 111 -7.5624 2.00000 112 -7.5493 2.00000 113 -7.4774 2.00000 114 -7.4185 2.00000 115 -7.3946 2.00000 116 -7.3753 2.00000 117 -7.3587 2.00000 118 -7.3584 2.00000 119 -7.2920 2.00000 120 -7.2747 2.00000 121 -7.2502 2.00000 122 -7.1798 2.00000 123 -7.1649 2.00000 124 -7.0948 2.00000 125 -7.0545 2.00000 126 -6.9258 2.00000 127 -6.8899 2.00000 128 -6.8778 2.00000 129 -6.7501 2.00000 130 -6.7170 2.00000 131 -6.7008 2.00000 132 -6.6659 2.00000 133 -6.5632 2.00000 134 -6.5479 2.00000 135 -6.5241 2.00000 136 -6.5125 2.00000 137 -6.3531 2.00000 138 -6.3006 2.00000 139 -6.2920 2.00000 140 -6.2861 2.00000 141 -6.2616 2.00000 142 -6.1445 2.00000 143 -6.1382 2.00000 144 -6.1344 2.00000 145 -5.9375 2.00000 146 -5.9262 2.00000 147 -5.7205 2.00000 148 -5.7055 2.00000 149 -5.3200 2.00000 150 -5.2749 2.00000 151 -5.1587 2.00000 152 -5.1557 2.00000 153 -4.9328 2.00000 154 -4.9248 2.00000 155 -4.8553 2.00000 156 -4.8260 2.00000 157 -4.7391 2.00000 158 -4.7155 2.00000 159 -4.5629 2.00000 160 -4.5389 2.00000 161 -4.5381 2.00000 162 -4.5137 2.00000 163 -4.4146 2.00000 164 -4.4030 2.00000 165 -4.2915 2.00000 166 -4.2651 2.00000 167 -4.2185 2.00000 168 -4.1887 2.00000 169 -3.8120 2.00000 170 -3.7865 2.00000 171 -3.7478 2.00000 172 -3.6090 2.00000 173 -3.5783 2.00000 174 -3.5753 2.00000 175 -3.4786 2.00000 176 -3.4122 2.00000 177 -3.3784 2.00000 178 -3.3449 2.00000 179 -3.3354 2.00000 180 -3.3340 2.00000 181 -3.3208 2.00000 182 -3.2220 2.00000 183 -3.2153 2.00000 184 -3.2103 2.00000 185 -3.1774 2.00000 186 -3.1694 2.00000 187 -3.1532 2.00000 188 -3.1146 2.00000 189 -3.1001 2.00000 190 -3.0829 2.00000 191 -3.0627 2.00000 192 -3.0301 2.00000 193 -3.0212 2.00000 194 -2.9446 2.00000 195 -2.9235 2.00000 196 -2.9135 2.00000 197 -2.8802 2.00000 198 -2.8416 2.00000 199 -2.7869 2.00000 200 -2.7782 2.00000 201 -2.7207 2.00000 202 -2.7137 2.00000 203 -2.6308 2.00000 204 -2.6248 2.00000 205 -2.5977 2.00000 206 -2.5718 2.00000 207 -2.5404 2.00000 208 -2.5345 2.00000 209 -2.3917 2.00000 210 -2.3611 2.00000 211 -2.2799 2.00000 212 -2.2610 2.00000 213 -2.2255 2.00000 214 -2.2251 2.00000 215 -2.1821 2.00000 216 -2.1636 2.00000 217 -2.1537 2.00000 218 -2.0492 2.00000 219 -2.0163 2.00000 220 -1.9676 2.00000 221 -1.9516 2.00000 222 -1.9159 2.00000 223 -1.8692 2.00000 224 -1.7812 2.00000 225 -1.7677 2.00000 226 -1.7559 2.00000 227 -1.7510 2.00000 228 -1.7391 2.00000 229 -1.5550 2.00000 230 -1.5478 2.00000 231 -1.5181 2.00000 232 -1.5016 2.00000 233 -1.4707 2.00000 234 -1.4609 2.00000 235 -1.4200 2.00000 236 -1.3867 2.00000 237 -1.3039 2.00000 238 -1.2960 2.00000 239 -1.2563 2.00000 240 -1.1908 2.00000 241 -1.1645 2.00000 242 -1.1568 2.00000 243 -1.1496 2.00000 244 -1.1444 2.00000 245 -1.1144 2.00000 246 -1.1014 2.00000 247 -1.0766 2.00000 248 -1.0338 2.00000 249 -1.0221 2.00000 250 -1.0029 2.00000 251 -0.9995 2.00000 252 -0.9805 2.00000 253 -0.9639 2.00000 254 -0.9579 2.00000 255 -0.9481 2.00000 256 -0.9170 2.00000 257 -0.8887 2.00000 258 -0.8778 2.00000 259 -0.8713 2.00000 260 -0.8580 2.00000 261 -0.8524 2.00000 262 -0.8270 2.00000 263 -0.8087 2.00000 264 -0.7992 2.00000 265 -0.7949 2.00000 266 -0.7828 2.00000 267 -0.7659 2.00000 268 -0.7600 2.00000 269 -0.7112 2.00000 270 -0.6992 2.00000 271 -0.6861 2.00000 272 -0.6683 2.00000 273 -0.6292 2.00000 274 -0.6249 2.00000 275 -0.5977 2.00000 276 -0.5602 2.00000 277 -0.5507 2.00000 278 -0.4823 2.00000 279 -0.3379 2.00000 280 -0.3293 2.00000 281 5.4315 0.00000 282 5.6795 0.00000 283 5.8210 0.00000 284 5.8972 0.00000 285 6.4127 0.00000 286 6.5003 0.00000 287 6.6252 0.00000 288 6.7800 0.00000 289 6.7960 0.00000 290 6.9174 0.00000 291 7.0925 0.00000 292 7.1051 0.00000 293 7.2015 0.00000 294 7.2671 0.00000 295 7.3252 0.00000 296 7.3412 0.00000 297 7.3725 0.00000 298 7.4703 0.00000 299 7.5319 0.00000 300 7.5345 0.00000 301 7.5960 0.00000 302 7.6355 0.00000 303 7.6524 0.00000 304 7.7820 0.00000 305 7.8284 0.00000 306 7.8461 0.00000 307 7.9222 0.00000 308 7.9223 0.00000 309 7.9455 0.00000 310 7.9735 0.00000 311 8.0407 0.00000 312 8.0583 0.00000 313 8.0744 0.00000 314 8.1205 0.00000 315 8.1491 0.00000 316 8.1955 0.00000 317 8.2251 0.00000 318 8.2385 0.00000 319 8.2636 0.00000 320 8.2701 0.00000 321 8.3880 0.00000 322 8.4034 0.00000 323 8.4152 0.00000 324 8.4504 0.00000 325 8.5030 0.00000 326 8.5063 0.00000 327 8.5203 0.00000 328 8.5513 0.00000 329 8.5785 0.00000 330 8.5979 0.00000 331 8.6547 0.00000 332 8.6557 0.00000 333 8.6701 0.00000 334 8.7332 0.00000 335 8.7813 0.00000 336 8.8132 0.00000 337 8.8186 0.00000 338 8.8412 0.00000 339 8.8829 0.00000 340 8.9305 0.00000 341 8.9493 0.00000 342 9.0050 0.00000 343 9.0754 0.00000 344 9.0881 0.00000 345 9.1102 0.00000 346 9.1319 0.00000 347 9.1588 0.00000 348 9.1851 0.00000 349 9.1901 0.00000 350 9.2059 0.00000 351 9.2205 0.00000 352 9.3116 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9354 2.00000 2 -27.9354 2.00000 3 -27.6506 2.00000 4 -27.6506 2.00000 5 -27.5310 2.00000 6 -27.5309 2.00000 7 -27.5255 2.00000 8 -27.5254 2.00000 9 -23.4362 2.00000 10 -23.4298 2.00000 11 -23.3706 2.00000 12 -23.3639 2.00000 13 -23.1280 2.00000 14 -23.1203 2.00000 15 -23.0653 2.00000 16 -23.0625 2.00000 17 -19.9375 2.00000 18 -19.8958 2.00000 19 -19.8799 2.00000 20 -19.8205 2.00000 21 -19.7661 2.00000 22 -19.7655 2.00000 23 -19.7430 2.00000 24 -19.7357 2.00000 25 -19.6707 2.00000 26 -19.6697 2.00000 27 -19.6510 2.00000 28 -19.6509 2.00000 29 -19.5682 2.00000 30 -19.5643 2.00000 31 -19.5379 2.00000 32 -19.5213 2.00000 33 -19.5202 2.00000 34 -19.5055 2.00000 35 -19.4790 2.00000 36 -19.4735 2.00000 37 -19.2691 2.00000 38 -19.2453 2.00000 39 -19.2065 2.00000 40 -19.1966 2.00000 41 -19.1872 2.00000 42 -19.1781 2.00000 43 -19.1749 2.00000 44 -19.1664 2.00000 45 -19.1501 2.00000 46 -19.1494 2.00000 47 -19.0797 2.00000 48 -19.0723 2.00000 49 -19.0636 2.00000 50 -19.0411 2.00000 51 -18.9740 2.00000 52 -18.9413 2.00000 53 -18.9337 2.00000 54 -18.9315 2.00000 55 -18.8853 2.00000 56 -18.8742 2.00000 57 -18.8697 2.00000 58 -18.8661 2.00000 59 -18.8233 2.00000 60 -18.8044 2.00000 61 -18.7681 2.00000 62 -18.7454 2.00000 63 -13.3957 2.00000 64 -13.3946 2.00000 65 -12.8291 2.00000 66 -12.8243 2.00000 67 -12.7830 2.00000 68 -12.7800 2.00000 69 -12.6801 2.00000 70 -12.6754 2.00000 71 -11.4558 2.00000 72 -11.4556 2.00000 73 -11.4416 2.00000 74 -11.4378 2.00000 75 -11.4135 2.00000 76 -11.4133 2.00000 77 -11.1875 2.00000 78 -11.1849 2.00000 79 -11.1617 2.00000 80 -11.1579 2.00000 81 -11.1480 2.00000 82 -11.1470 2.00000 83 -11.1137 2.00000 84 -11.1016 2.00000 85 -11.0840 2.00000 86 -11.0787 2.00000 87 -11.0505 2.00000 88 -11.0459 2.00000 89 -11.0303 2.00000 90 -11.0246 2.00000 91 -11.0246 2.00000 92 -11.0233 2.00000 93 -11.0124 2.00000 94 -11.0088 2.00000 95 -9.4034 2.00000 96 -9.2114 2.00000 97 -9.1952 2.00000 98 -9.0952 2.00000 99 -9.0246 2.00000 100 -8.9118 2.00000 101 -8.9059 2.00000 102 -8.7272 2.00000 103 -7.9525 2.00000 104 -7.8896 2.00000 105 -7.8707 2.00000 106 -7.7142 2.00000 107 -7.6873 2.00000 108 -7.6528 2.00000 109 -7.6265 2.00000 110 -7.5999 2.00000 111 -7.5881 2.00000 112 -7.4918 2.00000 113 -7.4755 2.00000 114 -7.4397 2.00000 115 -7.4140 2.00000 116 -7.3788 2.00000 117 -7.3507 2.00000 118 -7.3117 2.00000 119 -7.2994 2.00000 120 -7.2678 2.00000 121 -7.2630 2.00000 122 -7.2039 2.00000 123 -7.1622 2.00000 124 -7.1054 2.00000 125 -7.0444 2.00000 126 -6.9177 2.00000 127 -6.8798 2.00000 128 -6.8678 2.00000 129 -6.7599 2.00000 130 -6.7496 2.00000 131 -6.6910 2.00000 132 -6.6221 2.00000 133 -6.6033 2.00000 134 -6.6022 2.00000 135 -6.5117 2.00000 136 -6.4813 2.00000 137 -6.3263 2.00000 138 -6.2987 2.00000 139 -6.2951 2.00000 140 -6.2894 2.00000 141 -6.2614 2.00000 142 -6.1682 2.00000 143 -6.1367 2.00000 144 -6.1194 2.00000 145 -5.9516 2.00000 146 -5.9091 2.00000 147 -5.7185 2.00000 148 -5.7135 2.00000 149 -5.3265 2.00000 150 -5.2182 2.00000 151 -5.2027 2.00000 152 -5.1520 2.00000 153 -4.9454 2.00000 154 -4.9224 2.00000 155 -4.8645 2.00000 156 -4.8113 2.00000 157 -4.7881 2.00000 158 -4.6476 2.00000 159 -4.5822 2.00000 160 -4.5290 2.00000 161 -4.5248 2.00000 162 -4.5227 2.00000 163 -4.4525 2.00000 164 -4.3933 2.00000 165 -4.2862 2.00000 166 -4.2723 2.00000 167 -4.2178 2.00000 168 -4.1938 2.00000 169 -3.8043 2.00000 170 -3.7861 2.00000 171 -3.7622 2.00000 172 -3.6034 2.00000 173 -3.6018 2.00000 174 -3.5433 2.00000 175 -3.4594 2.00000 176 -3.3981 2.00000 177 -3.3740 2.00000 178 -3.3685 2.00000 179 -3.3342 2.00000 180 -3.3277 2.00000 181 -3.3084 2.00000 182 -3.2581 2.00000 183 -3.2261 2.00000 184 -3.2005 2.00000 185 -3.1632 2.00000 186 -3.1549 2.00000 187 -3.1496 2.00000 188 -3.1188 2.00000 189 -3.0914 2.00000 190 -3.0771 2.00000 191 -3.0671 2.00000 192 -3.0307 2.00000 193 -3.0114 2.00000 194 -2.9573 2.00000 195 -2.9426 2.00000 196 -2.9421 2.00000 197 -2.8788 2.00000 198 -2.8159 2.00000 199 -2.8032 2.00000 200 -2.7664 2.00000 201 -2.7137 2.00000 202 -2.6969 2.00000 203 -2.6299 2.00000 204 -2.6241 2.00000 205 -2.6074 2.00000 206 -2.5578 2.00000 207 -2.5371 2.00000 208 -2.5282 2.00000 209 -2.4292 2.00000 210 -2.3469 2.00000 211 -2.2750 2.00000 212 -2.2554 2.00000 213 -2.2368 2.00000 214 -2.2193 2.00000 215 -2.1823 2.00000 216 -2.1584 2.00000 217 -2.1563 2.00000 218 -2.0596 2.00000 219 -2.0047 2.00000 220 -1.9746 2.00000 221 -1.9543 2.00000 222 -1.9258 2.00000 223 -1.8715 2.00000 224 -1.7782 2.00000 225 -1.7745 2.00000 226 -1.7641 2.00000 227 -1.7593 2.00000 228 -1.7389 2.00000 229 -1.5463 2.00000 230 -1.5462 2.00000 231 -1.5222 2.00000 232 -1.4991 2.00000 233 -1.4598 2.00000 234 -1.4566 2.00000 235 -1.4098 2.00000 236 -1.3860 2.00000 237 -1.3002 2.00000 238 -1.2877 2.00000 239 -1.2479 2.00000 240 -1.2229 2.00000 241 -1.1878 2.00000 242 -1.1844 2.00000 243 -1.1542 2.00000 244 -1.1372 2.00000 245 -1.1203 2.00000 246 -1.1172 2.00000 247 -1.0490 2.00000 248 -1.0473 2.00000 249 -1.0219 2.00000 250 -1.0004 2.00000 251 -0.9943 2.00000 252 -0.9600 2.00000 253 -0.9438 2.00000 254 -0.9248 2.00000 255 -0.9246 2.00000 256 -0.9075 2.00000 257 -0.9002 2.00000 258 -0.8994 2.00000 259 -0.8786 2.00000 260 -0.8582 2.00000 261 -0.8565 2.00000 262 -0.8330 2.00000 263 -0.8317 2.00000 264 -0.8049 2.00000 265 -0.7956 2.00000 266 -0.7811 2.00000 267 -0.7549 2.00000 268 -0.7300 2.00000 269 -0.7149 2.00000 270 -0.7079 2.00000 271 -0.6890 2.00000 272 -0.6451 2.00000 273 -0.6340 2.00000 274 -0.6276 2.00000 275 -0.6212 2.00000 276 -0.5857 2.00000 277 -0.5405 2.00000 278 -0.4813 2.00000 279 -0.3302 2.00000 280 -0.3270 2.00000 281 5.5232 0.00000 282 5.7038 0.00000 283 5.9540 0.00000 284 6.0167 0.00000 285 6.0760 0.00000 286 6.2223 0.00000 287 6.4154 0.00000 288 6.7155 0.00000 289 6.9944 0.00000 290 7.0246 0.00000 291 7.1963 0.00000 292 7.2177 0.00000 293 7.2435 0.00000 294 7.3188 0.00000 295 7.3443 0.00000 296 7.3674 0.00000 297 7.4061 0.00000 298 7.4095 0.00000 299 7.4637 0.00000 300 7.5935 0.00000 301 7.6081 0.00000 302 7.6663 0.00000 303 7.7730 0.00000 304 7.7906 0.00000 305 7.7962 0.00000 306 7.8488 0.00000 307 7.8778 0.00000 308 7.9000 0.00000 309 7.9394 0.00000 310 8.0066 0.00000 311 8.0092 0.00000 312 8.0986 0.00000 313 8.1027 0.00000 314 8.1378 0.00000 315 8.1617 0.00000 316 8.1689 0.00000 317 8.1824 0.00000 318 8.2486 0.00000 319 8.2722 0.00000 320 8.2786 0.00000 321 8.3262 0.00000 322 8.3576 0.00000 323 8.3942 0.00000 324 8.4156 0.00000 325 8.4394 0.00000 326 8.4600 0.00000 327 8.4868 0.00000 328 8.5568 0.00000 329 8.5787 0.00000 330 8.5929 0.00000 331 8.6368 0.00000 332 8.6537 0.00000 333 8.7215 0.00000 334 8.7620 0.00000 335 8.7904 0.00000 336 8.8085 0.00000 337 8.8277 0.00000 338 8.8758 0.00000 339 8.8777 0.00000 340 8.9101 0.00000 341 8.9335 0.00000 342 8.9434 0.00000 343 8.9599 0.00000 344 9.0888 0.00000 345 9.0904 0.00000 346 9.1369 0.00000 347 9.1902 0.00000 348 9.2577 0.00000 349 9.2742 0.00000 350 9.2826 0.00000 351 9.2926 0.00000 352 9.3148 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.727 0.164 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.164 -2.169 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.712 0.000 -0.000 -16.466 0.000 -0.000 -0.001 -0.001 0.000 -16.715 0.001 0.000 -16.470 0.001 -0.001 -0.002 -0.000 0.001 -16.714 -0.000 0.001 -16.469 0.000 0.000 -16.466 0.000 -0.000 -16.218 0.000 -0.000 -0.001 -0.001 0.000 -16.470 0.001 0.000 -16.221 0.001 -0.001 -0.002 -0.000 0.001 -16.469 -0.000 0.001 -16.220 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.019 -0.028 0.000 0.019 0.028 0.000 0.000 0.001 -0.001 0.001 -0.006 0.228 0.000 0.096 0.024 0.000 -0.083 -0.009 0.000 0.000 0.000 -0.001 -0.001 0.000 0.000 3.464 0.000 0.000 -1.431 0.000 0.000 0.037 0.010 0.000 0.000 0.000 -0.019 0.096 0.000 3.263 0.006 0.000 -1.271 0.005 0.000 0.000 0.036 -0.012 -0.006 -0.028 0.024 0.000 0.006 3.311 0.000 0.005 -1.307 0.000 0.000 -0.020 -0.009 -0.009 0.000 0.000 -1.431 0.000 0.000 1.409 0.000 0.000 -0.029 -0.009 0.000 0.000 0.000 0.019 -0.083 0.000 -1.271 0.005 0.000 1.288 -0.017 0.000 0.000 -0.029 0.013 0.005 0.028 -0.009 0.000 0.005 -1.307 0.000 -0.017 1.314 0.000 0.000 0.015 0.009 0.010 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.000 0.000 0.036 -0.020 0.000 -0.029 0.015 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.012 -0.009 0.000 0.013 0.009 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.006 -0.009 0.000 0.005 0.010 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3003232 Edisp (eV): -12.76827 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1163.39064 1163.39064 1163.39064 Ewald -5496.86773 -8339.56319 -7271.26959 0.00000 -0.00000 373.11413 Hartree 5780.16461 3866.81450 4340.38266 0.00003 0.00006 247.10758 E(xc) -2509.86395 -2514.21771 -2510.81900 0.00014 0.00003 1.23700 Local -8582.35834 -4027.99455 -5360.46059 0.00167 -0.00008 -598.26712 n-local -688.23580 -696.95532 -688.01049 -0.01480 -0.00062 -2.04504 augment 157.59198 170.33091 155.73721 -0.00033 -0.00017 -0.49810 Kinetic 10190.58866 10393.45024 10184.57417 0.06462 0.00143 -21.34946 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.90941 -14.97565 -13.69777 -0.00000 0.00000 0.36178 ------------------------------------------------------------------------------------- Total 0.50068 0.27986 -0.17275 0.00000 0.00000 -0.33922 in kB 0.54047 0.30210 -0.18648 0.00000 0.00000 -0.36618 external pressure = 0.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.22 direct lattice vectors reciprocal lattice vectors 19.747068518 0.000000000 -0.067942409 0.050656072 -0.062638466 0.004546848 9.873534259 7.982315546 -0.033971205 0.000000000 0.125276932 0.000000000 -0.845436837 0.000000000 9.418943661 0.000365401 0.000000000 0.106201816 length of vectors 19.747185400 12.696660753 9.456810410 0.080686361 0.125276932 0.106202445 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.135E-04 0.467E+02 0.129E+03 -.620E-11 -.472E+02 0.657E+00 0.000E+00 0.538E+00 0.145E-02 0.235E-06 0.453E-03 0.130E+03 -.135E-04 -.467E+02 -.129E+03 0.692E-11 0.472E+02 -.657E+00 0.000E+00 -.538E+00 -.145E-02 -.235E-06 -.453E-03 -.134E+03 -.525E-05 0.585E+02 0.133E+03 0.598E-11 -.585E+02 0.502E+00 0.000E+00 0.156E-01 0.549E-02 -.274E-06 -.830E-04 0.134E+03 0.525E-05 -.585E+02 -.133E+03 -.416E-11 0.585E+02 -.502E+00 0.000E+00 -.156E-01 -.549E-02 0.274E-06 0.830E-04 -.390E+02 -.778E+02 -.652E+02 0.385E+02 0.772E+02 0.657E+02 0.458E+00 0.597E+00 -.462E+00 0.263E-02 -.725E-03 0.166E-03 0.390E+02 -.778E+02 0.652E+02 -.385E+02 0.772E+02 -.657E+02 -.458E+00 0.597E+00 0.462E+00 -.263E-02 -.725E-03 -.166E-03 0.390E+02 0.778E+02 0.652E+02 -.385E+02 -.772E+02 -.657E+02 -.458E+00 -.597E+00 0.462E+00 -.263E-02 0.725E-03 -.166E-03 -.390E+02 0.778E+02 -.652E+02 0.385E+02 -.772E+02 0.657E+02 0.458E+00 -.597E+00 -.462E+00 0.263E-02 0.725E-03 0.166E-03 -.710E-12 0.281E-13 -.220E-11 0.279E-12 -.102E-12 -.334E-12 0.631E-29 0.000E+00 -.505E-28 -.858E-12 -.330E-12 0.889E-13 0.525E-13 0.161E-12 0.254E-14 0.358E-12 0.136E-12 0.400E-12 0.631E-29 0.000E+00 -.252E-28 -.383E-12 0.286E-12 0.145E-12 -.615E-13 -.210E-13 -.233E-13 -.476E-12 -.180E-12 -.830E-12 0.584E-28 0.000E+00 0.000E+00 -.390E-12 -.131E-11 0.191E-12 -.501E-12 -.393E-12 0.188E-11 -.101E-12 0.376E-12 -.587E-13 0.000E+00 0.000E+00 0.000E+00 0.104E-11 0.526E-12 0.859E-12 -.118E+01 0.152E+01 0.184E+01 0.113E+01 -.144E+01 -.216E+01 0.510E-01 -.495E-01 0.308E+00 0.339E-04 0.464E-03 0.176E-03 0.118E+01 0.152E+01 -.184E+01 -.113E+01 -.144E+01 0.216E+01 -.510E-01 -.495E-01 -.308E+00 -.340E-04 0.464E-03 -.176E-03 0.118E+01 -.152E+01 -.184E+01 -.113E+01 0.144E+01 0.216E+01 -.510E-01 0.495E-01 -.308E+00 -.339E-04 -.464E-03 -.176E-03 -.118E+01 -.152E+01 0.184E+01 0.113E+01 0.144E+01 -.216E+01 0.510E-01 0.495E-01 0.308E+00 0.340E-04 -.464E-03 0.176E-03 -.551E+02 0.162E+01 -.326E+01 0.540E+02 -.325E+01 0.388E+01 0.109E+01 0.165E+01 -.630E+00 0.317E-02 0.862E-03 0.336E-03 0.551E+02 0.162E+01 0.326E+01 -.540E+02 -.325E+01 -.388E+01 -.109E+01 0.165E+01 0.630E+00 -.317E-02 0.862E-03 -.336E-03 0.551E+02 -.162E+01 0.326E+01 -.540E+02 0.325E+01 -.388E+01 -.109E+01 -.165E+01 0.630E+00 -.317E-02 -.862E-03 -.336E-03 -.551E+02 -.162E+01 -.326E+01 0.540E+02 0.325E+01 0.388E+01 0.109E+01 -.165E+01 -.630E+00 0.317E-02 -.862E-03 0.336E-03 0.488E+02 0.466E+01 0.111E+02 -.515E+02 -.323E+01 -.111E+02 0.267E+01 -.142E+01 0.401E-01 -.295E-02 0.131E-02 -.459E-03 -.488E+02 0.466E+01 -.111E+02 0.515E+02 -.323E+01 0.111E+02 -.267E+01 -.142E+01 -.401E-01 0.295E-02 0.131E-02 0.459E-03 -.488E+02 -.466E+01 -.111E+02 0.515E+02 0.323E+01 0.111E+02 -.267E+01 0.142E+01 -.401E-01 0.295E-02 -.131E-02 0.459E-03 0.488E+02 -.466E+01 0.111E+02 -.515E+02 0.323E+01 -.111E+02 0.267E+01 0.142E+01 0.401E-01 -.295E-02 -.131E-02 -.459E-03 0.123E+02 -.591E-05 -.517E+02 -.127E+02 0.469E-11 0.519E+02 0.349E+00 0.542E-19 -.250E+00 0.126E-02 -.174E-06 0.136E-02 -.123E+02 0.591E-05 0.517E+02 0.127E+02 -.395E-11 -.519E+02 -.349E+00 -.542E-19 0.250E+00 -.126E-02 0.174E-06 -.136E-02 0.336E+02 -.556E-05 0.710E+02 -.342E+02 0.100E-11 -.715E+02 0.620E+00 0.000E+00 0.539E+00 0.467E-02 -.197E-06 0.201E-02 -.336E+02 0.556E-05 -.710E+02 0.342E+02 -.749E-12 0.715E+02 -.620E+00 0.000E+00 -.539E+00 -.467E-02 0.197E-06 -.201E-02 0.164E+02 -.774E+02 0.296E+02 -.167E+02 0.775E+02 -.300E+02 0.310E+00 -.670E-01 0.286E+00 0.839E-03 0.876E-04 0.560E-03 -.164E+02 -.774E+02 -.296E+02 0.167E+02 0.775E+02 0.300E+02 -.310E+00 -.670E-01 -.286E+00 -.839E-03 0.874E-04 -.560E-03 -.164E+02 0.774E+02 -.296E+02 0.167E+02 -.775E+02 0.300E+02 -.310E+00 0.670E-01 -.286E+00 -.839E-03 -.876E-04 -.560E-03 0.164E+02 0.774E+02 0.296E+02 -.167E+02 -.775E+02 -.300E+02 0.310E+00 0.670E-01 0.286E+00 0.839E-03 -.874E-04 0.560E-03 0.239E+02 -.215E+03 0.973E+02 -.341E+02 0.251E+03 -.117E+03 0.103E+02 -.356E+02 0.195E+02 0.227E-02 0.104E-03 -.258E-03 -.239E+02 -.215E+03 -.973E+02 0.341E+02 0.251E+03 0.117E+03 -.103E+02 -.356E+02 -.195E+02 -.227E-02 0.104E-03 0.258E-03 -.239E+02 0.215E+03 -.973E+02 0.341E+02 -.251E+03 0.117E+03 -.103E+02 0.356E+02 -.195E+02 -.227E-02 -.104E-03 0.258E-03 0.239E+02 0.215E+03 0.973E+02 -.341E+02 -.251E+03 -.117E+03 0.103E+02 0.356E+02 0.195E+02 0.227E-02 -.104E-03 -.258E-03 0.902E+01 0.228E+03 0.110E+03 -.177E+02 -.265E+03 -.132E+03 0.872E+01 0.365E+02 0.216E+02 0.186E-02 0.164E-02 -.525E-04 -.902E+01 0.228E+03 -.110E+03 0.177E+02 -.265E+03 0.132E+03 -.872E+01 0.365E+02 -.216E+02 -.187E-02 0.164E-02 0.524E-04 -.902E+01 -.228E+03 -.110E+03 0.177E+02 0.265E+03 0.132E+03 -.872E+01 -.365E+02 -.216E+02 -.186E-02 -.164E-02 0.525E-04 0.902E+01 -.228E+03 0.110E+03 -.177E+02 0.265E+03 -.132E+03 0.872E+01 -.365E+02 0.216E+02 0.187E-02 -.164E-02 -.524E-04 0.350E+02 0.409E+01 -.232E+03 -.493E+02 -.450E+01 0.274E+03 0.144E+02 0.366E+00 -.414E+02 0.324E-02 0.990E-04 0.986E-03 -.350E+02 0.409E+01 0.232E+03 0.493E+02 -.450E+01 -.274E+03 -.144E+02 0.366E+00 0.414E+02 -.324E-02 0.989E-04 -.986E-03 -.350E+02 -.409E+01 0.232E+03 0.493E+02 0.450E+01 -.274E+03 -.144E+02 -.366E+00 0.414E+02 -.324E-02 -.990E-04 -.986E-03 0.350E+02 -.409E+01 -.232E+03 -.493E+02 0.450E+01 0.274E+03 0.144E+02 -.366E+00 -.414E+02 0.324E-02 -.989E-04 0.986E-03 -.115E+02 -.200E+03 0.108E+03 0.295E+01 0.234E+03 -.126E+03 0.862E+01 -.339E+02 0.181E+02 0.123E-02 0.496E-03 -.244E-03 0.115E+02 -.200E+03 -.108E+03 -.295E+01 0.234E+03 0.126E+03 -.862E+01 -.339E+02 -.181E+02 -.123E-02 0.496E-03 0.244E-03 0.115E+02 0.200E+03 -.108E+03 -.295E+01 -.234E+03 0.126E+03 -.862E+01 0.339E+02 -.181E+02 -.123E-02 -.496E-03 0.244E-03 -.115E+02 0.200E+03 0.108E+03 0.295E+01 -.234E+03 -.126E+03 0.862E+01 0.339E+02 0.181E+02 0.123E-02 -.496E-03 -.244E-03 0.133E+02 0.196E+03 0.106E+03 -.238E+02 -.228E+03 -.123E+03 0.106E+02 0.322E+02 0.172E+02 0.112E-02 0.602E-04 0.825E-03 -.133E+02 0.196E+03 -.106E+03 0.238E+02 -.228E+03 0.123E+03 -.106E+02 0.322E+02 -.172E+02 -.112E-02 0.605E-04 -.825E-03 -.133E+02 -.196E+03 -.106E+03 0.238E+02 0.228E+03 0.123E+03 -.106E+02 -.322E+02 -.172E+02 -.112E-02 -.602E-04 -.825E-03 0.133E+02 -.196E+03 0.106E+03 -.238E+02 0.228E+03 -.123E+03 0.106E+02 -.322E+02 0.172E+02 0.112E-02 -.605E-04 0.825E-03 0.262E+02 0.950E+00 -.221E+03 -.384E+02 -.154E+00 0.261E+03 0.123E+02 -.802E+00 -.394E+02 0.128E-02 0.434E-03 0.254E-03 -.262E+02 0.950E+00 0.221E+03 0.384E+02 -.154E+00 -.261E+03 -.123E+02 -.802E+00 0.394E+02 -.128E-02 0.434E-03 -.254E-03 -.262E+02 -.950E+00 0.221E+03 0.384E+02 0.154E+00 -.261E+03 -.123E+02 0.802E+00 0.394E+02 -.128E-02 -.434E-03 -.254E-03 0.262E+02 -.950E+00 -.221E+03 -.384E+02 0.154E+00 0.261E+03 0.123E+02 0.802E+00 -.394E+02 0.128E-02 -.434E-03 0.254E-03 -.247E+03 -.484E+02 -.112E+02 0.287E+03 0.550E+02 0.149E+02 -.404E+02 -.654E+01 -.369E+01 0.792E-04 0.154E-03 0.152E-02 0.247E+03 -.484E+02 0.112E+02 -.287E+03 0.550E+02 -.149E+02 0.404E+02 -.654E+01 0.369E+01 -.793E-04 0.154E-03 -.152E-02 0.247E+03 0.484E+02 0.112E+02 -.287E+03 -.550E+02 -.149E+02 0.404E+02 0.654E+01 0.369E+01 -.792E-04 -.154E-03 -.152E-02 -.247E+03 0.484E+02 -.112E+02 0.287E+03 -.550E+02 0.149E+02 -.404E+02 0.654E+01 -.369E+01 0.793E-04 -.154E-03 0.152E-02 -.276E+03 0.188E+02 -.709E+00 0.323E+03 -.202E+02 0.122E+01 -.474E+02 0.136E+01 -.526E+00 0.299E-02 0.728E-03 0.293E-03 0.276E+03 0.188E+02 0.709E+00 -.323E+03 -.202E+02 -.122E+01 0.474E+02 0.136E+01 0.526E+00 -.299E-02 0.728E-03 -.293E-03 0.276E+03 -.188E+02 0.709E+00 -.323E+03 0.202E+02 -.122E+01 0.474E+02 -.136E+01 0.526E+00 -.299E-02 -.728E-03 -.293E-03 -.276E+03 -.188E+02 -.709E+00 0.323E+03 0.202E+02 0.122E+01 -.474E+02 -.136E+01 -.526E+00 0.299E-02 -.728E-03 0.293E-03 -.628E+01 -.174E-05 -.117E+03 -.952E+01 0.313E-12 0.847E+02 0.159E+02 0.000E+00 0.322E+02 -.229E-02 -.216E-07 -.131E-02 0.628E+01 0.174E-05 0.117E+03 0.952E+01 0.458E-12 -.847E+02 -.159E+02 0.000E+00 -.322E+02 0.229E-02 0.216E-07 0.131E-02 -.554E+00 0.702E-05 -.102E+03 -.328E+01 -.752E-11 0.693E+02 0.384E+01 0.000E+00 0.330E+02 0.237E-02 0.596E-07 0.780E-03 0.554E+00 -.702E-05 0.102E+03 0.328E+01 0.676E-11 -.693E+02 -.384E+01 0.000E+00 -.330E+02 -.237E-02 -.596E-07 -.780E-03 0.219E+02 0.519E+02 -.275E+00 -.278E+02 -.192E+02 -.877E+01 0.591E+01 -.327E+02 0.908E+01 0.371E-02 0.185E-02 0.241E-02 -.219E+02 0.519E+02 0.275E+00 0.278E+02 -.192E+02 0.877E+01 -.591E+01 -.327E+02 -.908E+01 -.371E-02 0.185E-02 -.241E-02 -.219E+02 -.519E+02 0.275E+00 0.278E+02 0.192E+02 0.877E+01 -.591E+01 0.327E+02 -.908E+01 -.371E-02 -.185E-02 -.241E-02 0.219E+02 -.519E+02 -.275E+00 -.278E+02 0.192E+02 -.877E+01 0.591E+01 0.327E+02 0.908E+01 0.371E-02 -.185E-02 0.241E-02 0.193E+02 -.109E+03 0.137E+03 -.562E+02 0.104E+03 -.153E+03 0.369E+02 0.594E+01 0.159E+02 -.389E-03 0.296E-03 0.274E-02 -.193E+02 -.109E+03 -.137E+03 0.562E+02 0.104E+03 0.153E+03 -.369E+02 0.594E+01 -.159E+02 0.389E-03 0.296E-03 -.274E-02 -.193E+02 0.109E+03 -.137E+03 0.562E+02 -.104E+03 0.153E+03 -.369E+02 -.594E+01 -.159E+02 0.389E-03 -.296E-03 -.274E-02 0.193E+02 0.109E+03 0.137E+03 -.562E+02 -.104E+03 -.153E+03 0.369E+02 -.594E+01 0.159E+02 -.389E-03 -.296E-03 0.274E-02 0.243E+02 0.109E+03 0.965E+02 -.609E+02 -.964E+02 -.974E+02 0.366E+02 -.123E+02 0.907E+00 0.311E-03 0.148E-02 -.203E-02 -.243E+02 0.109E+03 -.965E+02 0.609E+02 -.964E+02 0.974E+02 -.366E+02 -.123E+02 -.907E+00 -.312E-03 0.149E-02 0.203E-02 -.243E+02 -.109E+03 -.965E+02 0.609E+02 0.964E+02 0.974E+02 -.366E+02 0.123E+02 -.907E+00 -.311E-03 -.148E-02 0.203E-02 0.243E+02 -.109E+03 0.965E+02 -.609E+02 0.964E+02 -.974E+02 0.366E+02 0.123E+02 0.907E+00 0.312E-03 -.149E-02 -.203E-02 -.204E+02 0.340E+02 -.267E+02 0.426E+02 -.124E+02 0.391E+02 -.222E+02 -.217E+02 -.124E+02 0.434E-03 -.118E-02 0.617E-03 0.204E+02 0.340E+02 0.267E+02 -.426E+02 -.124E+02 -.391E+02 0.222E+02 -.217E+02 0.124E+02 -.434E-03 -.118E-02 -.617E-03 0.204E+02 -.340E+02 0.267E+02 -.426E+02 0.124E+02 -.391E+02 0.222E+02 0.217E+02 0.124E+02 -.434E-03 0.118E-02 -.617E-03 -.204E+02 -.340E+02 -.267E+02 0.426E+02 0.124E+02 0.391E+02 -.222E+02 0.217E+02 -.124E+02 0.434E-03 0.118E-02 0.617E-03 0.306E+02 0.158E-04 -.516E+02 -.585E+02 -.573E-11 0.287E+02 0.279E+02 -.136E-19 0.229E+02 0.332E-02 0.138E-06 0.114E-02 -.306E+02 -.158E-04 0.516E+02 0.585E+02 0.608E-11 -.287E+02 -.279E+02 0.136E-19 -.229E+02 -.332E-02 -.138E-06 -.114E-02 -.736E+02 -.289E-05 -.335E+02 0.815E+02 0.350E-12 0.347E+02 -.792E+01 0.000E+00 -.119E+01 0.722E-03 -.206E-07 0.135E-03 0.736E+02 0.289E-05 0.335E+02 -.815E+02 -.210E-12 -.347E+02 0.792E+01 0.000E+00 0.119E+01 -.722E-03 0.206E-07 -.135E-03 0.282E+02 -.427E-06 -.935E+02 -.319E+02 0.978E-13 0.101E+03 0.361E+01 0.000E+00 -.766E+01 0.769E-04 0.440E-09 -.238E-04 -.282E+02 0.427E-06 0.935E+02 0.319E+02 0.238E-13 -.101E+03 -.361E+01 0.000E+00 0.766E+01 -.769E-04 -.439E-09 0.238E-04 -.529E+02 -.455E-06 -.372E+02 0.596E+02 -.123E-11 0.401E+02 -.669E+01 0.000E+00 -.285E+01 0.325E-03 0.162E-07 -.412E-04 0.529E+02 0.455E-06 0.372E+02 -.596E+02 0.114E-11 -.401E+02 0.669E+01 0.000E+00 0.285E+01 -.325E-03 -.162E-07 0.412E-04 0.486E+02 0.249E-05 -.877E+02 -.538E+02 -.174E-11 0.943E+02 0.522E+01 0.000E+00 -.662E+01 0.893E-05 0.657E-08 0.493E-04 -.486E+02 -.249E-05 0.877E+02 0.538E+02 0.161E-11 -.943E+02 -.522E+01 0.000E+00 0.662E+01 -.893E-05 -.657E-08 -.493E-04 -.355E+02 0.283E+02 -.484E+02 0.399E+02 -.304E+02 0.536E+02 -.436E+01 0.203E+01 -.517E+01 0.133E-03 0.130E-03 -.580E-04 0.355E+02 0.283E+02 0.484E+02 -.399E+02 -.304E+02 -.536E+02 0.436E+01 0.203E+01 0.517E+01 -.133E-03 0.130E-03 0.580E-04 0.355E+02 -.283E+02 0.484E+02 -.399E+02 0.304E+02 -.536E+02 0.436E+01 -.203E+01 0.517E+01 -.133E-03 -.130E-03 0.580E-04 -.355E+02 -.283E+02 -.484E+02 0.399E+02 0.304E+02 0.536E+02 -.436E+01 -.203E+01 -.517E+01 0.133E-03 -.130E-03 -.580E-04 0.385E+02 0.653E+02 0.220E+02 -.424E+02 -.714E+02 -.241E+02 0.398E+01 0.610E+01 0.212E+01 0.507E-03 0.353E-04 0.750E-04 -.385E+02 0.653E+02 -.220E+02 0.424E+02 -.714E+02 0.241E+02 -.398E+01 0.610E+01 -.212E+01 -.507E-03 0.353E-04 -.750E-04 -.385E+02 -.653E+02 -.220E+02 0.424E+02 0.714E+02 0.241E+02 -.398E+01 -.610E+01 -.212E+01 -.507E-03 -.353E-04 -.750E-04 0.385E+02 -.653E+02 0.220E+02 -.424E+02 0.714E+02 -.241E+02 0.398E+01 -.610E+01 0.212E+01 0.507E-03 -.353E-04 0.750E-04 -.618E+02 -.170E+02 0.479E+02 0.687E+02 0.164E+02 -.519E+02 -.683E+01 0.672E+00 0.403E+01 0.554E-03 0.144E-03 0.104E-03 0.618E+02 -.170E+02 -.479E+02 -.687E+02 0.164E+02 0.519E+02 0.683E+01 0.672E+00 -.403E+01 -.554E-03 0.144E-03 -.104E-03 0.618E+02 0.170E+02 -.479E+02 -.687E+02 -.164E+02 0.519E+02 0.683E+01 -.672E+00 -.403E+01 -.554E-03 -.144E-03 -.104E-03 -.618E+02 0.170E+02 0.479E+02 0.687E+02 -.164E+02 -.519E+02 -.683E+01 -.672E+00 0.403E+01 0.554E-03 -.144E-03 0.104E-03 -.243E+02 -.467E+02 -.245E+02 0.262E+02 0.503E+02 0.313E+02 -.182E+01 -.365E+01 -.674E+01 0.244E-03 0.549E-04 0.149E-03 0.243E+02 -.467E+02 0.245E+02 -.262E+02 0.503E+02 -.313E+02 0.182E+01 -.365E+01 0.674E+01 -.244E-03 0.549E-04 -.149E-03 0.243E+02 0.467E+02 0.245E+02 -.262E+02 -.503E+02 -.313E+02 0.182E+01 0.365E+01 0.674E+01 -.244E-03 -.549E-04 -.149E-03 -.243E+02 0.467E+02 -.245E+02 0.262E+02 -.503E+02 0.313E+02 -.182E+01 0.365E+01 -.674E+01 0.244E-03 -.549E-04 0.149E-03 -.493E+02 0.249E+02 0.648E+02 0.546E+02 -.248E+02 -.713E+02 -.525E+01 -.750E-01 0.651E+01 0.355E-03 0.175E-03 -.353E-04 0.493E+02 0.249E+02 -.648E+02 -.546E+02 -.248E+02 0.713E+02 0.525E+01 -.750E-01 -.651E+01 -.355E-03 0.175E-03 0.353E-04 0.493E+02 -.249E+02 -.648E+02 -.546E+02 0.248E+02 0.713E+02 0.525E+01 0.750E-01 -.651E+01 -.355E-03 -.175E-03 0.353E-04 -.493E+02 -.249E+02 0.648E+02 0.546E+02 0.248E+02 -.713E+02 -.525E+01 0.750E-01 0.651E+01 0.355E-03 -.175E-03 -.353E-04 -.329E+02 0.544E+02 -.237E+02 0.360E+02 -.588E+02 0.297E+02 -.303E+01 0.445E+01 -.600E+01 0.399E-03 0.106E-03 -.869E-04 0.329E+02 0.544E+02 0.237E+02 -.360E+02 -.588E+02 -.297E+02 0.303E+01 0.445E+01 0.600E+01 -.399E-03 0.106E-03 0.869E-04 0.329E+02 -.544E+02 0.237E+02 -.360E+02 0.588E+02 -.297E+02 0.303E+01 -.445E+01 0.600E+01 -.399E-03 -.106E-03 0.869E-04 -.329E+02 -.544E+02 -.237E+02 0.360E+02 0.588E+02 0.297E+02 -.303E+01 -.445E+01 -.600E+01 0.399E-03 -.106E-03 -.869E-04 -.460E+00 0.808E+02 -.354E+01 0.938E+00 -.885E+02 0.300E+01 -.483E+00 0.770E+01 0.525E+00 0.332E-03 -.695E-04 0.790E-04 0.460E+00 0.808E+02 0.354E+01 -.938E+00 -.885E+02 -.300E+01 0.483E+00 0.770E+01 -.525E+00 -.332E-03 -.695E-04 -.790E-04 0.460E+00 -.808E+02 0.354E+01 -.938E+00 0.885E+02 -.300E+01 0.483E+00 -.770E+01 -.525E+00 -.332E-03 0.695E-04 -.790E-04 -.460E+00 -.808E+02 -.354E+01 0.938E+00 0.885E+02 0.300E+01 -.483E+00 -.770E+01 0.525E+00 0.332E-03 0.695E-04 0.790E-04 0.446E+02 -.126E+02 0.218E+02 -.514E+02 0.145E+02 -.256E+02 0.670E+01 -.193E+01 0.380E+01 0.462E-03 0.109E-03 0.114E-03 -.446E+02 -.126E+02 -.218E+02 0.514E+02 0.145E+02 0.256E+02 -.670E+01 -.193E+01 -.380E+01 -.462E-03 0.109E-03 -.114E-03 -.446E+02 0.126E+02 -.218E+02 0.514E+02 -.145E+02 0.256E+02 -.670E+01 0.193E+01 -.380E+01 -.462E-03 -.109E-03 -.114E-03 0.446E+02 0.126E+02 0.218E+02 -.514E+02 -.145E+02 -.256E+02 0.670E+01 0.193E+01 0.380E+01 0.462E-03 -.109E-03 0.114E-03 -.598E+02 0.635E-05 0.148E+02 0.669E+02 -.676E-12 -.172E+02 -.706E+01 0.000E+00 0.236E+01 0.194E-03 0.257E-07 0.355E-05 0.598E+02 -.635E-05 -.148E+02 -.669E+02 0.731E-12 0.172E+02 0.706E+01 0.000E+00 -.236E+01 -.194E-03 -.257E-07 -.355E-05 0.131E+02 0.145E-05 -.795E+02 -.135E+02 -.979E-12 0.877E+02 0.452E+00 0.000E+00 -.811E+01 0.349E-03 0.169E-07 0.235E-03 -.131E+02 -.145E-05 0.795E+02 0.135E+02 0.181E-11 -.877E+02 -.452E+00 0.000E+00 0.811E+01 -.349E-03 -.169E-07 -.235E-03 ----------------------------------------------------------------------------------------------- -.673E-10 0.271E-10 -.506E-10 -.104E-11 0.829E-12 0.853E-13 0.506E-13 -.133E-13 -.888E-14 -.222E-10 -.283E-10 -.930E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39221 0.00000 3.91767 0.008320 0.000000 0.020275 5.50943 0.00000 5.43333 -0.008320 0.000000 -0.020275 2.97883 0.00000 8.70997 0.008427 0.000000 -0.003161 15.92281 0.00000 0.64103 -0.008427 0.000000 0.003161 22.86971 4.96830 7.84692 0.019395 -0.019935 0.012681 15.77899 4.96830 1.43614 -0.019395 -0.019935 -0.012681 5.90545 3.01401 1.47011 -0.019395 0.019935 -0.012681 12.99618 3.01401 7.88089 0.019395 0.019935 0.012681 9.45082 0.00000 4.67550 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51405 3.99116 4.69249 0.000000 0.000000 0.000000 14.38758 3.99116 4.65852 0.000000 0.000000 -0.000000 19.56209 4.00360 2.25310 -0.005693 0.004925 -0.009026 19.08661 4.00360 7.02996 0.005693 0.004925 0.009026 9.21308 3.97872 7.06393 0.005693 -0.004925 0.009026 9.68856 3.97872 2.28707 -0.005693 -0.004925 -0.009026 21.21251 5.27343 4.77510 0.024597 0.013994 0.005960 17.43619 5.27343 4.50796 -0.024597 0.013994 -0.005960 7.56266 2.70889 4.54193 -0.024597 -0.013994 -0.005960 11.33897 2.70889 4.80907 0.024597 -0.013994 0.005960 16.97349 2.73066 9.24826 -0.030958 0.010803 0.022961 21.67521 2.73066 0.03480 0.030958 0.010803 -0.022961 11.80168 5.25166 0.06877 0.030958 -0.010803 -0.022961 7.09996 5.25166 9.28223 -0.030958 -0.010803 0.022961 3.92340 0.00000 2.51148 -0.028498 0.000000 0.003499 14.97823 0.00000 6.83952 0.028498 0.000000 -0.003499 2.23112 0.00000 5.62278 0.004577 0.000000 0.021904 16.67051 0.00000 3.72823 -0.004577 0.000000 -0.021904 23.27849 6.18595 1.23393 -0.015680 0.001420 -0.002935 15.37021 6.18595 8.04913 0.015680 0.001420 0.002935 5.49667 1.79637 8.08310 0.015680 -0.001420 0.002935 13.40496 1.79637 1.26790 -0.015680 -0.001420 -0.002935 20.35650 3.85903 8.60780 -0.034401 -0.013370 0.001903 18.29221 3.85903 0.67526 0.034401 -0.013370 -0.001903 8.41867 4.12329 0.70923 0.034401 0.013370 -0.001903 10.48296 4.12329 8.64177 -0.034401 0.013370 0.001903 20.80063 4.14318 3.91234 0.018253 0.001303 0.025501 17.84807 4.14318 5.37072 -0.018253 0.001303 -0.025501 7.97453 3.83914 5.40469 -0.018253 -0.001303 -0.025501 10.92710 3.83914 3.94631 0.018253 -0.001303 0.025501 20.63247 5.12401 6.12337 0.001706 -0.026837 -0.007115 18.01623 5.12401 3.15969 -0.001706 -0.026837 0.007115 8.14270 2.85830 3.19366 -0.001706 0.026837 0.007115 10.75893 2.85830 6.15734 0.001706 0.026837 -0.007115 20.76964 6.56709 4.15245 -0.014134 0.028002 0.013422 17.87906 6.56709 5.13061 0.014134 0.028002 -0.013422 8.00553 1.41522 5.16458 0.014134 -0.028002 -0.013422 10.89610 1.41522 4.18642 -0.014134 -0.028002 0.013422 20.31203 1.43910 8.86565 -0.023018 0.025605 0.005884 18.33667 1.43910 0.41741 0.023018 0.025605 -0.005884 8.46314 6.54322 0.45138 0.023018 -0.025605 -0.005884 10.43850 6.54322 8.89962 -0.023018 -0.025605 0.005884 21.14965 2.91578 1.41942 -0.021006 -0.015058 -0.041146 17.49905 2.91578 7.86364 0.021006 -0.015058 0.041146 7.62552 5.06654 7.89761 0.021006 0.015058 0.041146 11.27611 5.06654 1.45339 -0.021006 0.015058 -0.041146 22.69930 5.34668 4.87674 -0.004677 -0.013167 0.021882 15.94940 5.34668 4.40632 0.004677 -0.013167 -0.021882 6.07587 2.63564 4.44029 0.004677 0.013167 -0.021882 12.82576 2.63564 4.91071 -0.004677 0.013167 0.021882 3.39664 2.68294 0.10857 0.048463 -0.021075 0.012420 15.50499 2.68294 9.24243 -0.048463 -0.021075 -0.012420 25.37853 5.29938 9.20846 -0.048463 0.021075 -0.012420 13.27017 5.29938 0.07460 0.048463 0.021075 0.012420 0.74282 0.00000 1.94595 0.031802 0.000000 0.047115 18.15881 0.00000 7.40505 -0.031802 0.000000 -0.047115 9.98208 0.00000 6.62673 0.011932 0.000000 -0.005432 8.91955 0.00000 2.72427 -0.011932 0.000000 0.005432 3.56679 2.73779 6.04876 0.011732 -0.005384 0.010708 15.33485 2.73779 3.30224 -0.011732 -0.005384 -0.010708 25.20838 5.24452 3.26827 -0.011732 0.005384 -0.010708 13.44032 5.24452 6.01479 0.011732 0.005384 0.010708 20.27316 5.80454 1.51022 0.012314 0.002900 0.021463 18.37554 5.80454 7.77284 -0.012314 0.002900 -0.021463 8.50200 2.17777 7.80681 -0.012314 -0.002900 -0.021463 10.39963 2.17777 1.54419 0.012314 -0.002900 0.021463 19.77528 2.23333 6.19844 -0.017327 -0.005853 -0.006001 18.87342 2.23333 3.08462 0.017327 -0.005853 0.006001 8.99988 5.74898 3.11859 0.017327 0.005853 0.006001 9.90175 5.74898 6.23241 -0.017327 0.005853 -0.006001 3.62604 2.99943 3.14631 -0.028373 -0.031448 -0.004325 15.27560 2.99943 6.20469 0.028373 -0.031448 0.004325 25.14913 4.98289 6.17072 0.028373 0.031448 0.004325 13.49957 4.98289 3.11234 -0.028373 0.031448 -0.004325 12.20618 0.00000 7.94256 0.035031 0.000000 0.023318 6.69545 0.00000 1.40845 -0.035031 0.000000 -0.023318 1.71313 0.00000 2.10597 0.025655 0.000000 -0.028490 17.18850 0.00000 7.24503 -0.025655 0.000000 0.028490 0.33851 0.00000 2.82971 -0.087238 0.000000 -0.008030 18.56313 0.00000 6.52129 0.087238 0.000000 0.008030 10.89668 0.00000 7.03291 -0.042605 0.000000 0.029119 8.00495 0.00000 2.31810 0.042605 0.000000 -0.029119 9.38417 0.00000 7.39251 0.013989 0.000000 -0.002607 9.51746 0.00000 1.95849 -0.013989 0.000000 0.002607 4.18343 2.42653 6.77954 0.026534 0.016746 0.016837 14.71820 2.42653 2.57146 -0.026534 0.016746 -0.016837 24.59173 5.55578 2.53749 -0.026534 -0.016746 -0.016837 14.05697 5.55578 6.74557 0.026534 -0.016746 0.016837 3.05872 1.92723 5.78104 0.017351 0.015152 0.011079 15.84291 1.92723 3.56996 -0.017351 0.015152 -0.011079 25.71645 6.05508 3.53599 -0.017351 -0.015152 -0.011079 12.93225 6.05508 5.74707 0.017351 -0.015152 0.011079 21.13169 5.72426 1.03095 -0.020247 -0.000239 0.026655 17.51701 5.72426 8.25211 0.020247 -0.000239 -0.026655 7.64348 2.25805 8.28608 0.020247 0.000239 -0.026655 11.25816 2.25805 1.06492 -0.020247 0.000239 0.026655 20.52189 6.25837 2.35197 0.006321 -0.006263 0.026756 18.12681 6.25837 6.93109 -0.006321 -0.006263 -0.026756 8.25328 1.72395 6.96506 -0.006321 0.006263 -0.026756 10.64835 1.72395 2.38594 0.006321 0.006263 0.026756 20.40656 2.23550 5.45443 -0.029736 0.011009 0.010473 18.24214 2.23550 3.82863 0.029736 0.011009 -0.010473 8.36861 5.74682 3.86260 0.029736 -0.011009 -0.010473 10.53302 5.74682 5.48840 -0.029736 -0.011009 0.010473 20.16812 1.68913 6.91863 0.008326 0.010788 -0.030843 18.48058 1.68913 2.36443 -0.008326 0.010788 0.030843 8.60705 6.29319 2.39840 -0.008326 -0.010788 0.030843 10.29458 6.29319 6.95260 0.008326 -0.010788 -0.030843 3.68012 2.01395 3.07376 0.022792 -0.003371 -0.002958 15.22151 2.01395 6.27724 -0.022792 -0.003371 0.002958 25.09504 5.96837 6.24327 -0.022792 0.003371 0.002958 13.55366 5.96837 3.03979 0.022792 0.003371 -0.002958 22.53727 3.22686 2.60352 -0.018988 -0.007672 0.009158 16.11143 3.22686 6.67954 0.018988 -0.007672 -0.009158 6.23789 4.75546 6.71351 0.018988 0.007672 -0.009158 12.66374 4.75546 2.63749 -0.018988 0.007672 0.009158 13.15689 0.00000 7.65456 0.022410 0.000000 -0.007477 5.74474 0.00000 1.69644 -0.022410 0.000000 0.007477 12.17642 0.00000 8.92378 0.024656 0.000000 -0.002065 6.72522 0.00000 0.42722 -0.024656 0.000000 0.002065 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1578921704 eV energy without entropy= -689.1578921704 energy(sigma->0) = -689.15789217 d Force = 0.1993521E-02[ 0.162E-02, 0.237E-02] d Energy = 0.2081477E-02-0.880E-04 d Force = 0.6763881E+00[ 0.675E+00, 0.677E+00] d Ewald =-0.7464048E+00 0.142E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002081 1 .order -0.002071 -0.002480 -0.001662 (g-gl).g = 0.112E-01 g.g = 0.114E-01 gl.gl = 0.234E-01 g(Force) = 0.110E-01 g(Stress)= 0.407E-03 ortho =-0.824E-05 gamma = 0.48170 trial = 0.21800 opt step = 0.66068 (harmonic = 0.66068) maximal distance =0.00350608 next E = -689.159569 (d E = -0.00376) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6204580E-02 (-0.6205691E-01) number of electron 559.9999906 magnetization augmentation part 35.1110823 magnetization free energy = -0.676395829451E+03 energy without entropy= -0.676395829451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9115166E-03 (-0.1561301E-02) number of electron 559.9999906 magnetization augmentation part 35.1011475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1207 1.1207 free energy = -0.676396740968E+03 energy without entropy= -0.676396740968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1899113E-03 (-0.5106266E-04) number of electron 559.9999906 magnetization augmentation part 35.0973211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4532 1.1223 1.7841 free energy = -0.676396551056E+03 energy without entropy= -0.676396551056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4907855E-04 (-0.1916499E-04) number of electron 559.9999906 magnetization augmentation part 35.0990724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5070 2.3915 1.0647 1.0647 free energy = -0.676396501978E+03 energy without entropy= -0.676396501978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.5825939E-05 (-0.3783659E-05) number of electron 559.9999906 magnetization augmentation part 35.0990724 magnetization free energy = -0.676396496152E+03 energy without entropy= -0.676396496152E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2173 2 -35.2173 3 -34.9117 4 -34.9117 5 -34.7992 6 -34.7992 7 -34.7992 8 -34.7992 9 -38.8454 10 -38.9722 11 -38.8275 12 -38.8275 13 -38.8150 14 -38.8150 15 -38.8150 16 -38.8150 17 -94.9857 18 -94.9857 19 -94.9857 20 -94.9857 21 -94.6973 22 -94.6973 23 -94.6973 24 -94.6973 25 -93.7281 26 -93.7281 27 -93.2111 28 -93.2111 29 -93.0479 30 -93.0479 31 -93.0479 32 -93.0479 33 -74.2868 34 -74.2868 35 -74.2868 36 -74.2868 37 -74.4986 38 -74.4986 39 -74.4986 40 -74.4986 41 -74.4606 42 -74.4606 43 -74.4606 44 -74.4606 45 -74.6524 46 -74.6523 47 -74.6524 48 -74.6523 49 -74.4321 50 -74.4321 51 -74.4321 52 -74.4321 53 -74.3573 54 -74.3573 55 -74.3573 56 -74.3573 57 -74.5861 58 -74.5861 59 -74.5861 60 -74.5861 61 -74.0285 62 -74.0285 63 -74.0285 64 -74.0285 65 -75.0185 66 -75.0185 67 -74.6387 68 -74.6387 69 -74.9146 70 -74.9146 71 -74.9146 72 -74.9146 73 -74.7361 74 -74.7361 75 -74.7361 76 -74.7361 77 -75.1659 78 -75.1659 79 -75.1659 80 -75.1659 81 -74.9678 82 -74.9678 83 -74.9678 84 -74.9678 85 -74.9285 86 -74.9285 87 -38.5168 88 -38.5168 89 -38.8958 90 -38.8958 91 -37.7877 92 -37.7877 93 -38.7423 94 -38.7423 95 -38.0671 96 -38.0672 97 -38.0671 98 -38.0672 99 -38.3643 100 -38.3643 101 -38.3643 102 -38.3643 103 -38.1732 104 -38.1732 105 -38.1732 106 -38.1732 107 -38.3203 108 -38.3203 109 -38.3203 110 -38.3203 111 -38.8749 112 -38.8749 113 -38.8749 114 -38.8749 115 -38.6403 116 -38.6403 117 -38.6403 118 -38.6403 119 -38.4619 120 -38.4619 121 -38.4619 122 -38.4619 123 -38.2800 124 -38.2800 125 -38.2800 126 -38.2800 127 -38.4122 128 -38.4122 129 -38.5793 130 -38.5793 E-fermi : -0.0097 XC(G=0): -8.6827 alpha+bet : -7.9349 Fermi energy: -0.0096632707 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9434 2.00000 2 -27.9434 2.00000 3 -27.6536 2.00000 4 -27.6535 2.00000 5 -27.5368 2.00000 6 -27.5367 2.00000 7 -27.5312 2.00000 8 -27.5311 2.00000 9 -23.4332 2.00000 10 -23.4236 2.00000 11 -23.3647 2.00000 12 -23.3615 2.00000 13 -23.1207 2.00000 14 -23.1150 2.00000 15 -23.0604 2.00000 16 -23.0556 2.00000 17 -19.9223 2.00000 18 -19.8781 2.00000 19 -19.8769 2.00000 20 -19.8286 2.00000 21 -19.7806 2.00000 22 -19.7576 2.00000 23 -19.7467 2.00000 24 -19.7458 2.00000 25 -19.6738 2.00000 26 -19.6607 2.00000 27 -19.6594 2.00000 28 -19.6482 2.00000 29 -19.5515 2.00000 30 -19.5427 2.00000 31 -19.5340 2.00000 32 -19.5311 2.00000 33 -19.5261 2.00000 34 -19.5145 2.00000 35 -19.4867 2.00000 36 -19.4781 2.00000 37 -19.2759 2.00000 38 -19.2435 2.00000 39 -19.1968 2.00000 40 -19.1950 2.00000 41 -19.1914 2.00000 42 -19.1722 2.00000 43 -19.1600 2.00000 44 -19.1576 2.00000 45 -19.1572 2.00000 46 -19.1386 2.00000 47 -19.0970 2.00000 48 -19.0775 2.00000 49 -19.0706 2.00000 50 -19.0303 2.00000 51 -18.9630 2.00000 52 -18.9258 2.00000 53 -18.9256 2.00000 54 -18.9184 2.00000 55 -18.8834 2.00000 56 -18.8690 2.00000 57 -18.8689 2.00000 58 -18.8651 2.00000 59 -18.8315 2.00000 60 -18.8069 2.00000 61 -18.7729 2.00000 62 -18.7453 2.00000 63 -13.3963 2.00000 64 -13.3947 2.00000 65 -12.8325 2.00000 66 -12.8259 2.00000 67 -12.7938 2.00000 68 -12.7899 2.00000 69 -12.6842 2.00000 70 -12.6816 2.00000 71 -11.4620 2.00000 72 -11.4619 2.00000 73 -11.4492 2.00000 74 -11.4467 2.00000 75 -11.4171 2.00000 76 -11.4171 2.00000 77 -11.1910 2.00000 78 -11.1882 2.00000 79 -11.1644 2.00000 80 -11.1592 2.00000 81 -11.1514 2.00000 82 -11.1511 2.00000 83 -11.1173 2.00000 84 -11.1076 2.00000 85 -11.0903 2.00000 86 -11.0838 2.00000 87 -11.0554 2.00000 88 -11.0527 2.00000 89 -11.0367 2.00000 90 -11.0306 2.00000 91 -11.0293 2.00000 92 -11.0280 2.00000 93 -11.0176 2.00000 94 -11.0155 2.00000 95 -9.4524 2.00000 96 -9.2783 2.00000 97 -9.2506 2.00000 98 -9.0758 2.00000 99 -9.0740 2.00000 100 -8.8280 2.00000 101 -8.8254 2.00000 102 -8.6726 2.00000 103 -7.9846 2.00000 104 -7.8241 2.00000 105 -7.8010 2.00000 106 -7.7028 2.00000 107 -7.6833 2.00000 108 -7.6653 2.00000 109 -7.6360 2.00000 110 -7.6014 2.00000 111 -7.5904 2.00000 112 -7.4888 2.00000 113 -7.4825 2.00000 114 -7.4373 2.00000 115 -7.4048 2.00000 116 -7.3972 2.00000 117 -7.3756 2.00000 118 -7.3438 2.00000 119 -7.2922 2.00000 120 -7.2767 2.00000 121 -7.2559 2.00000 122 -7.1956 2.00000 123 -7.1675 2.00000 124 -7.0515 2.00000 125 -7.0098 2.00000 126 -6.9676 2.00000 127 -6.9597 2.00000 128 -6.8632 2.00000 129 -6.7701 2.00000 130 -6.7387 2.00000 131 -6.6481 2.00000 132 -6.6435 2.00000 133 -6.6205 2.00000 134 -6.5791 2.00000 135 -6.5541 2.00000 136 -6.4897 2.00000 137 -6.3712 2.00000 138 -6.3535 2.00000 139 -6.3451 2.00000 140 -6.2243 2.00000 141 -6.2172 2.00000 142 -6.1952 2.00000 143 -6.0792 2.00000 144 -6.0710 2.00000 145 -5.9357 2.00000 146 -5.9351 2.00000 147 -5.7407 2.00000 148 -5.7000 2.00000 149 -5.3404 2.00000 150 -5.2978 2.00000 151 -5.1727 2.00000 152 -5.1477 2.00000 153 -4.9410 2.00000 154 -4.8847 2.00000 155 -4.8765 2.00000 156 -4.8326 2.00000 157 -4.8029 2.00000 158 -4.6613 2.00000 159 -4.5723 2.00000 160 -4.5641 2.00000 161 -4.5381 2.00000 162 -4.4507 2.00000 163 -4.4329 2.00000 164 -4.3789 2.00000 165 -4.3216 2.00000 166 -4.2958 2.00000 167 -4.1255 2.00000 168 -4.1095 2.00000 169 -3.7956 2.00000 170 -3.7443 2.00000 171 -3.7254 2.00000 172 -3.6678 2.00000 173 -3.6312 2.00000 174 -3.5898 2.00000 175 -3.5219 2.00000 176 -3.4953 2.00000 177 -3.4455 2.00000 178 -3.4448 2.00000 179 -3.4020 2.00000 180 -3.3457 2.00000 181 -3.2671 2.00000 182 -3.2454 2.00000 183 -3.2420 2.00000 184 -3.2391 2.00000 185 -3.1897 2.00000 186 -3.1709 2.00000 187 -3.1553 2.00000 188 -3.1238 2.00000 189 -3.1186 2.00000 190 -3.0907 2.00000 191 -3.0386 2.00000 192 -2.9854 2.00000 193 -2.9636 2.00000 194 -2.9463 2.00000 195 -2.9052 2.00000 196 -2.8458 2.00000 197 -2.8329 2.00000 198 -2.8185 2.00000 199 -2.8146 2.00000 200 -2.7430 2.00000 201 -2.7411 2.00000 202 -2.6639 2.00000 203 -2.5875 2.00000 204 -2.5750 2.00000 205 -2.5573 2.00000 206 -2.5375 2.00000 207 -2.5198 2.00000 208 -2.4926 2.00000 209 -2.4048 2.00000 210 -2.3839 2.00000 211 -2.3207 2.00000 212 -2.2728 2.00000 213 -2.2504 2.00000 214 -2.2256 2.00000 215 -2.1904 2.00000 216 -2.1631 2.00000 217 -2.1273 2.00000 218 -2.1244 2.00000 219 -2.0314 2.00000 220 -2.0077 2.00000 221 -1.9761 2.00000 222 -1.9613 2.00000 223 -1.8898 2.00000 224 -1.7869 2.00000 225 -1.7709 2.00000 226 -1.7502 2.00000 227 -1.7298 2.00000 228 -1.7084 2.00000 229 -1.5874 2.00000 230 -1.5801 2.00000 231 -1.5223 2.00000 232 -1.5214 2.00000 233 -1.4831 2.00000 234 -1.4757 2.00000 235 -1.3859 2.00000 236 -1.3706 2.00000 237 -1.3004 2.00000 238 -1.2681 2.00000 239 -1.2438 2.00000 240 -1.1966 2.00000 241 -1.1869 2.00000 242 -1.1648 2.00000 243 -1.1591 2.00000 244 -1.1503 2.00000 245 -1.1265 2.00000 246 -1.0793 2.00000 247 -1.0779 2.00000 248 -1.0494 2.00000 249 -1.0328 2.00000 250 -1.0264 2.00000 251 -1.0207 2.00000 252 -0.9665 2.00000 253 -0.9464 2.00000 254 -0.9458 2.00000 255 -0.9366 2.00000 256 -0.9055 2.00000 257 -0.8949 2.00000 258 -0.8811 2.00000 259 -0.8750 2.00000 260 -0.8703 2.00000 261 -0.8376 2.00000 262 -0.8314 2.00000 263 -0.8173 2.00000 264 -0.8054 2.00000 265 -0.7919 2.00000 266 -0.7746 2.00000 267 -0.7401 2.00000 268 -0.7208 2.00000 269 -0.7101 2.00000 270 -0.6950 2.00000 271 -0.6445 2.00000 272 -0.6335 2.00000 273 -0.6300 2.00000 274 -0.6211 2.00000 275 -0.5655 2.00000 276 -0.5494 2.00000 277 -0.5444 2.00000 278 -0.5373 2.00000 279 -0.3397 2.00000 280 -0.3262 2.00000 281 4.6661 0.00000 282 5.7904 0.00000 283 6.0068 0.00000 284 6.3328 0.00000 285 6.4334 0.00000 286 6.6064 0.00000 287 6.6504 0.00000 288 6.7169 0.00000 289 6.8623 0.00000 290 6.9351 0.00000 291 7.0661 0.00000 292 7.1098 0.00000 293 7.1385 0.00000 294 7.2239 0.00000 295 7.3039 0.00000 296 7.3287 0.00000 297 7.3720 0.00000 298 7.4672 0.00000 299 7.5641 0.00000 300 7.6556 0.00000 301 7.6874 0.00000 302 7.6905 0.00000 303 7.7553 0.00000 304 7.7670 0.00000 305 7.8000 0.00000 306 7.8352 0.00000 307 7.8575 0.00000 308 7.9082 0.00000 309 7.9231 0.00000 310 8.0116 0.00000 311 8.0412 0.00000 312 8.0587 0.00000 313 8.0962 0.00000 314 8.0962 0.00000 315 8.1585 0.00000 316 8.1597 0.00000 317 8.1823 0.00000 318 8.1973 0.00000 319 8.2199 0.00000 320 8.2687 0.00000 321 8.2722 0.00000 322 8.2872 0.00000 323 8.3390 0.00000 324 8.4303 0.00000 325 8.4476 0.00000 326 8.4560 0.00000 327 8.5082 0.00000 328 8.5166 0.00000 329 8.5456 0.00000 330 8.6340 0.00000 331 8.6801 0.00000 332 8.6803 0.00000 333 8.7138 0.00000 334 8.7185 0.00000 335 8.7261 0.00000 336 8.7796 0.00000 337 8.7900 0.00000 338 8.8252 0.00000 339 8.9248 0.00000 340 8.9334 0.00000 341 8.9491 0.00000 342 8.9812 0.00000 343 9.0125 0.00000 344 9.0197 0.00000 345 9.0275 0.00000 346 9.0399 0.00000 347 9.1383 0.00000 348 9.1649 0.00000 349 9.1922 0.00000 350 9.2173 0.00000 351 9.2419 0.00000 352 9.3119 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9434 2.00000 2 -27.9434 2.00000 3 -27.6536 2.00000 4 -27.6536 2.00000 5 -27.5367 2.00000 6 -27.5367 2.00000 7 -27.5312 2.00000 8 -27.5312 2.00000 9 -23.4324 2.00000 10 -23.4244 2.00000 11 -23.3655 2.00000 12 -23.3607 2.00000 13 -23.1212 2.00000 14 -23.1145 2.00000 15 -23.0598 2.00000 16 -23.0562 2.00000 17 -19.9222 2.00000 18 -19.8773 2.00000 19 -19.8771 2.00000 20 -19.8305 2.00000 21 -19.7775 2.00000 22 -19.7562 2.00000 23 -19.7494 2.00000 24 -19.7462 2.00000 25 -19.6743 2.00000 26 -19.6609 2.00000 27 -19.6599 2.00000 28 -19.6481 2.00000 29 -19.5528 2.00000 30 -19.5439 2.00000 31 -19.5333 2.00000 32 -19.5302 2.00000 33 -19.5231 2.00000 34 -19.5167 2.00000 35 -19.4822 2.00000 36 -19.4817 2.00000 37 -19.2735 2.00000 38 -19.2451 2.00000 39 -19.1993 2.00000 40 -19.1961 2.00000 41 -19.1926 2.00000 42 -19.1726 2.00000 43 -19.1604 2.00000 44 -19.1575 2.00000 45 -19.1552 2.00000 46 -19.1396 2.00000 47 -19.0924 2.00000 48 -19.0755 2.00000 49 -19.0687 2.00000 50 -19.0359 2.00000 51 -18.9620 2.00000 52 -18.9272 2.00000 53 -18.9253 2.00000 54 -18.9186 2.00000 55 -18.8840 2.00000 56 -18.8683 2.00000 57 -18.8679 2.00000 58 -18.8654 2.00000 59 -18.8313 2.00000 60 -18.8070 2.00000 61 -18.7731 2.00000 62 -18.7453 2.00000 63 -13.3955 2.00000 64 -13.3955 2.00000 65 -12.8297 2.00000 66 -12.8290 2.00000 67 -12.7921 2.00000 68 -12.7916 2.00000 69 -12.6830 2.00000 70 -12.6825 2.00000 71 -11.4622 2.00000 72 -11.4618 2.00000 73 -11.4484 2.00000 74 -11.4475 2.00000 75 -11.4172 2.00000 76 -11.4170 2.00000 77 -11.1897 2.00000 78 -11.1896 2.00000 79 -11.1634 2.00000 80 -11.1630 2.00000 81 -11.1503 2.00000 82 -11.1498 2.00000 83 -11.1131 2.00000 84 -11.1130 2.00000 85 -11.0864 2.00000 86 -11.0864 2.00000 87 -11.0541 2.00000 88 -11.0540 2.00000 89 -11.0344 2.00000 90 -11.0340 2.00000 91 -11.0285 2.00000 92 -11.0284 2.00000 93 -11.0164 2.00000 94 -11.0164 2.00000 95 -9.4405 2.00000 96 -9.3088 2.00000 97 -9.2351 2.00000 98 -9.1123 2.00000 99 -9.0095 2.00000 100 -8.8828 2.00000 101 -8.7898 2.00000 102 -8.6803 2.00000 103 -7.9722 2.00000 104 -7.8564 2.00000 105 -7.8021 2.00000 106 -7.6835 2.00000 107 -7.6780 2.00000 108 -7.6602 2.00000 109 -7.6304 2.00000 110 -7.6267 2.00000 111 -7.5496 2.00000 112 -7.5490 2.00000 113 -7.4263 2.00000 114 -7.4198 2.00000 115 -7.4002 2.00000 116 -7.3936 2.00000 117 -7.3822 2.00000 118 -7.3712 2.00000 119 -7.2880 2.00000 120 -7.2842 2.00000 121 -7.2450 2.00000 122 -7.2058 2.00000 123 -7.1362 2.00000 124 -7.0666 2.00000 125 -7.0097 2.00000 126 -7.0007 2.00000 127 -6.9626 2.00000 128 -6.9215 2.00000 129 -6.7362 2.00000 130 -6.7006 2.00000 131 -6.6839 2.00000 132 -6.6436 2.00000 133 -6.5880 2.00000 134 -6.5715 2.00000 135 -6.5355 2.00000 136 -6.4900 2.00000 137 -6.4145 2.00000 138 -6.3644 2.00000 139 -6.3152 2.00000 140 -6.2375 2.00000 141 -6.2120 2.00000 142 -6.1970 2.00000 143 -6.0747 2.00000 144 -6.0728 2.00000 145 -5.9432 2.00000 146 -5.9256 2.00000 147 -5.7317 2.00000 148 -5.7095 2.00000 149 -5.3280 2.00000 150 -5.3061 2.00000 151 -5.1939 2.00000 152 -5.1429 2.00000 153 -4.9202 2.00000 154 -4.9032 2.00000 155 -4.8672 2.00000 156 -4.8209 2.00000 157 -4.7589 2.00000 158 -4.7187 2.00000 159 -4.5643 2.00000 160 -4.5610 2.00000 161 -4.4988 2.00000 162 -4.4759 2.00000 163 -4.4203 2.00000 164 -4.4021 2.00000 165 -4.3160 2.00000 166 -4.3144 2.00000 167 -4.1352 2.00000 168 -4.1050 2.00000 169 -3.8071 2.00000 170 -3.7576 2.00000 171 -3.7054 2.00000 172 -3.6665 2.00000 173 -3.6176 2.00000 174 -3.5903 2.00000 175 -3.5492 2.00000 176 -3.4959 2.00000 177 -3.4633 2.00000 178 -3.4414 2.00000 179 -3.3864 2.00000 180 -3.3698 2.00000 181 -3.2537 2.00000 182 -3.2521 2.00000 183 -3.2282 2.00000 184 -3.2161 2.00000 185 -3.1712 2.00000 186 -3.1589 2.00000 187 -3.1572 2.00000 188 -3.1509 2.00000 189 -3.1157 2.00000 190 -3.0883 2.00000 191 -3.0434 2.00000 192 -2.9657 2.00000 193 -2.9641 2.00000 194 -2.9301 2.00000 195 -2.9102 2.00000 196 -2.8908 2.00000 197 -2.8596 2.00000 198 -2.8269 2.00000 199 -2.7970 2.00000 200 -2.7373 2.00000 201 -2.6910 2.00000 202 -2.6802 2.00000 203 -2.5835 2.00000 204 -2.5644 2.00000 205 -2.5503 2.00000 206 -2.5449 2.00000 207 -2.5127 2.00000 208 -2.4984 2.00000 209 -2.4152 2.00000 210 -2.3820 2.00000 211 -2.3021 2.00000 212 -2.3018 2.00000 213 -2.2254 2.00000 214 -2.2151 2.00000 215 -2.1912 2.00000 216 -2.1644 2.00000 217 -2.1286 2.00000 218 -2.1116 2.00000 219 -2.0972 2.00000 220 -1.9956 2.00000 221 -1.9820 2.00000 222 -1.9512 2.00000 223 -1.8705 2.00000 224 -1.7835 2.00000 225 -1.7830 2.00000 226 -1.7541 2.00000 227 -1.7297 2.00000 228 -1.7190 2.00000 229 -1.5820 2.00000 230 -1.5813 2.00000 231 -1.5156 2.00000 232 -1.5110 2.00000 233 -1.4942 2.00000 234 -1.4436 2.00000 235 -1.3909 2.00000 236 -1.3795 2.00000 237 -1.3068 2.00000 238 -1.2604 2.00000 239 -1.2598 2.00000 240 -1.1894 2.00000 241 -1.1827 2.00000 242 -1.1639 2.00000 243 -1.1554 2.00000 244 -1.1365 2.00000 245 -1.1276 2.00000 246 -1.0923 2.00000 247 -1.0849 2.00000 248 -1.0758 2.00000 249 -1.0249 2.00000 250 -1.0091 2.00000 251 -0.9982 2.00000 252 -0.9851 2.00000 253 -0.9813 2.00000 254 -0.9568 2.00000 255 -0.9206 2.00000 256 -0.9125 2.00000 257 -0.8976 2.00000 258 -0.8840 2.00000 259 -0.8757 2.00000 260 -0.8516 2.00000 261 -0.8456 2.00000 262 -0.8202 2.00000 263 -0.7966 2.00000 264 -0.7774 2.00000 265 -0.7671 2.00000 266 -0.7662 2.00000 267 -0.7631 2.00000 268 -0.7550 2.00000 269 -0.7086 2.00000 270 -0.7065 2.00000 271 -0.6721 2.00000 272 -0.6373 2.00000 273 -0.6373 2.00000 274 -0.6114 2.00000 275 -0.5692 2.00000 276 -0.5592 2.00000 277 -0.5495 2.00000 278 -0.4903 2.00000 279 -0.3475 2.00000 280 -0.3372 2.00000 281 5.0279 0.00000 282 5.1766 0.00000 283 6.1055 0.00000 284 6.2111 0.00000 285 6.4605 0.00000 286 6.6430 0.00000 287 6.6567 0.00000 288 6.7570 0.00000 289 6.9155 0.00000 290 7.0115 0.00000 291 7.1135 0.00000 292 7.2038 0.00000 293 7.2721 0.00000 294 7.3133 0.00000 295 7.3269 0.00000 296 7.3453 0.00000 297 7.3915 0.00000 298 7.5121 0.00000 299 7.5553 0.00000 300 7.5796 0.00000 301 7.6398 0.00000 302 7.6445 0.00000 303 7.7227 0.00000 304 7.7552 0.00000 305 7.7879 0.00000 306 7.8003 0.00000 307 7.8861 0.00000 308 7.9291 0.00000 309 7.9352 0.00000 310 7.9525 0.00000 311 7.9684 0.00000 312 8.0162 0.00000 313 8.0607 0.00000 314 8.0609 0.00000 315 8.0896 0.00000 316 8.1207 0.00000 317 8.1560 0.00000 318 8.2153 0.00000 319 8.2288 0.00000 320 8.2680 0.00000 321 8.3260 0.00000 322 8.3505 0.00000 323 8.3821 0.00000 324 8.4186 0.00000 325 8.4469 0.00000 326 8.4756 0.00000 327 8.4964 0.00000 328 8.5181 0.00000 329 8.5553 0.00000 330 8.5590 0.00000 331 8.5687 0.00000 332 8.6544 0.00000 333 8.6563 0.00000 334 8.7038 0.00000 335 8.7400 0.00000 336 8.7984 0.00000 337 8.8063 0.00000 338 8.8559 0.00000 339 8.8767 0.00000 340 8.9469 0.00000 341 8.9494 0.00000 342 9.0002 0.00000 343 9.0138 0.00000 344 9.0467 0.00000 345 9.0510 0.00000 346 9.0513 0.00000 347 9.1442 0.00000 348 9.1762 0.00000 349 9.1986 0.00000 350 9.2234 0.00000 351 9.2446 0.00000 352 9.2552 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9434 2.00000 2 -27.9434 2.00000 3 -27.6536 2.00000 4 -27.6535 2.00000 5 -27.5368 2.00000 6 -27.5367 2.00000 7 -27.5312 2.00000 8 -27.5311 2.00000 9 -23.4316 2.00000 10 -23.4252 2.00000 11 -23.3665 2.00000 12 -23.3598 2.00000 13 -23.1217 2.00000 14 -23.1140 2.00000 15 -23.0594 2.00000 16 -23.0567 2.00000 17 -19.9228 2.00000 18 -19.8775 2.00000 19 -19.8764 2.00000 20 -19.8294 2.00000 21 -19.7744 2.00000 22 -19.7574 2.00000 23 -19.7500 2.00000 24 -19.7488 2.00000 25 -19.6753 2.00000 26 -19.6627 2.00000 27 -19.6588 2.00000 28 -19.6472 2.00000 29 -19.5531 2.00000 30 -19.5453 2.00000 31 -19.5335 2.00000 32 -19.5267 2.00000 33 -19.5220 2.00000 34 -19.5197 2.00000 35 -19.4821 2.00000 36 -19.4818 2.00000 37 -19.2705 2.00000 38 -19.2466 2.00000 39 -19.2043 2.00000 40 -19.1996 2.00000 41 -19.1895 2.00000 42 -19.1729 2.00000 43 -19.1615 2.00000 44 -19.1553 2.00000 45 -19.1552 2.00000 46 -19.1405 2.00000 47 -19.0827 2.00000 48 -19.0792 2.00000 49 -19.0643 2.00000 50 -19.0427 2.00000 51 -18.9630 2.00000 52 -18.9270 2.00000 53 -18.9248 2.00000 54 -18.9192 2.00000 55 -18.8847 2.00000 56 -18.8672 2.00000 57 -18.8671 2.00000 58 -18.8661 2.00000 59 -18.8312 2.00000 60 -18.8071 2.00000 61 -18.7734 2.00000 62 -18.7453 2.00000 63 -13.3963 2.00000 64 -13.3947 2.00000 65 -12.8326 2.00000 66 -12.8260 2.00000 67 -12.7935 2.00000 68 -12.7899 2.00000 69 -12.6845 2.00000 70 -12.6810 2.00000 71 -11.4626 2.00000 72 -11.4616 2.00000 73 -11.4482 2.00000 74 -11.4476 2.00000 75 -11.4172 2.00000 76 -11.4170 2.00000 77 -11.1909 2.00000 78 -11.1883 2.00000 79 -11.1639 2.00000 80 -11.1603 2.00000 81 -11.1524 2.00000 82 -11.1506 2.00000 83 -11.1177 2.00000 84 -11.1071 2.00000 85 -11.0899 2.00000 86 -11.0848 2.00000 87 -11.0558 2.00000 88 -11.0523 2.00000 89 -11.0371 2.00000 90 -11.0300 2.00000 91 -11.0288 2.00000 92 -11.0287 2.00000 93 -11.0176 2.00000 94 -11.0155 2.00000 95 -9.4517 2.00000 96 -9.2731 2.00000 97 -9.2416 2.00000 98 -9.0912 2.00000 99 -9.0475 2.00000 100 -8.8647 2.00000 101 -8.8591 2.00000 102 -8.6238 2.00000 103 -7.9769 2.00000 104 -7.8399 2.00000 105 -7.8083 2.00000 106 -7.7126 2.00000 107 -7.6738 2.00000 108 -7.6621 2.00000 109 -7.6326 2.00000 110 -7.6156 2.00000 111 -7.6041 2.00000 112 -7.4649 2.00000 113 -7.4331 2.00000 114 -7.4256 2.00000 115 -7.4222 2.00000 116 -7.3908 2.00000 117 -7.3683 2.00000 118 -7.3479 2.00000 119 -7.2876 2.00000 120 -7.2670 2.00000 121 -7.2436 2.00000 122 -7.2398 2.00000 123 -7.1811 2.00000 124 -7.0682 2.00000 125 -7.0028 2.00000 126 -6.9713 2.00000 127 -6.9626 2.00000 128 -6.8773 2.00000 129 -6.8069 2.00000 130 -6.7483 2.00000 131 -6.6346 2.00000 132 -6.6185 2.00000 133 -6.6024 2.00000 134 -6.5549 2.00000 135 -6.5248 2.00000 136 -6.5017 2.00000 137 -6.4190 2.00000 138 -6.3620 2.00000 139 -6.3336 2.00000 140 -6.2268 2.00000 141 -6.2119 2.00000 142 -6.1906 2.00000 143 -6.0837 2.00000 144 -6.0672 2.00000 145 -5.9530 2.00000 146 -5.9133 2.00000 147 -5.7228 2.00000 148 -5.7191 2.00000 149 -5.3538 2.00000 150 -5.2582 2.00000 151 -5.2188 2.00000 152 -5.1380 2.00000 153 -4.9350 2.00000 154 -4.9179 2.00000 155 -4.8322 2.00000 156 -4.8203 2.00000 157 -4.7709 2.00000 158 -4.6742 2.00000 159 -4.6237 2.00000 160 -4.5501 2.00000 161 -4.4888 2.00000 162 -4.4678 2.00000 163 -4.4528 2.00000 164 -4.3689 2.00000 165 -4.3283 2.00000 166 -4.3193 2.00000 167 -4.1424 2.00000 168 -4.0996 2.00000 169 -3.8232 2.00000 170 -3.7344 2.00000 171 -3.7258 2.00000 172 -3.6612 2.00000 173 -3.6122 2.00000 174 -3.6122 2.00000 175 -3.4979 2.00000 176 -3.4973 2.00000 177 -3.4945 2.00000 178 -3.3999 2.00000 179 -3.3977 2.00000 180 -3.3890 2.00000 181 -3.2857 2.00000 182 -3.2564 2.00000 183 -3.2211 2.00000 184 -3.2199 2.00000 185 -3.1854 2.00000 186 -3.1521 2.00000 187 -3.1443 2.00000 188 -3.1352 2.00000 189 -3.0959 2.00000 190 -3.0894 2.00000 191 -3.0473 2.00000 192 -2.9946 2.00000 193 -2.9795 2.00000 194 -2.9239 2.00000 195 -2.8912 2.00000 196 -2.8735 2.00000 197 -2.8625 2.00000 198 -2.8176 2.00000 199 -2.7737 2.00000 200 -2.7365 2.00000 201 -2.7070 2.00000 202 -2.6573 2.00000 203 -2.5808 2.00000 204 -2.5757 2.00000 205 -2.5569 2.00000 206 -2.5428 2.00000 207 -2.5364 2.00000 208 -2.4815 2.00000 209 -2.4255 2.00000 210 -2.3819 2.00000 211 -2.3259 2.00000 212 -2.2717 2.00000 213 -2.2215 2.00000 214 -2.1968 2.00000 215 -2.1966 2.00000 216 -2.1737 2.00000 217 -2.1675 2.00000 218 -2.1088 2.00000 219 -2.0182 2.00000 220 -2.0155 2.00000 221 -1.9730 2.00000 222 -1.9647 2.00000 223 -1.8940 2.00000 224 -1.7887 2.00000 225 -1.7816 2.00000 226 -1.7640 2.00000 227 -1.7518 2.00000 228 -1.7088 2.00000 229 -1.5832 2.00000 230 -1.5677 2.00000 231 -1.5122 2.00000 232 -1.5046 2.00000 233 -1.5031 2.00000 234 -1.4371 2.00000 235 -1.3920 2.00000 236 -1.3736 2.00000 237 -1.3087 2.00000 238 -1.2597 2.00000 239 -1.2556 2.00000 240 -1.2247 2.00000 241 -1.1957 2.00000 242 -1.1723 2.00000 243 -1.1477 2.00000 244 -1.1476 2.00000 245 -1.1126 2.00000 246 -1.1025 2.00000 247 -1.0542 2.00000 248 -1.0459 2.00000 249 -1.0319 2.00000 250 -1.0293 2.00000 251 -0.9968 2.00000 252 -0.9878 2.00000 253 -0.9707 2.00000 254 -0.9356 2.00000 255 -0.9326 2.00000 256 -0.8991 2.00000 257 -0.8964 2.00000 258 -0.8847 2.00000 259 -0.8840 2.00000 260 -0.8681 2.00000 261 -0.8513 2.00000 262 -0.8354 2.00000 263 -0.8139 2.00000 264 -0.7895 2.00000 265 -0.7837 2.00000 266 -0.7581 2.00000 267 -0.7452 2.00000 268 -0.7208 2.00000 269 -0.7015 2.00000 270 -0.6937 2.00000 271 -0.6707 2.00000 272 -0.6544 2.00000 273 -0.6406 2.00000 274 -0.6107 2.00000 275 -0.5818 2.00000 276 -0.5597 2.00000 277 -0.5524 2.00000 278 -0.4896 2.00000 279 -0.3436 2.00000 280 -0.3313 2.00000 281 5.2179 0.00000 282 5.4029 0.00000 283 5.4345 0.00000 284 6.0080 0.00000 285 6.5892 0.00000 286 6.6561 0.00000 287 6.8764 0.00000 288 6.9188 0.00000 289 6.9853 0.00000 290 7.0759 0.00000 291 7.1409 0.00000 292 7.1468 0.00000 293 7.3030 0.00000 294 7.3408 0.00000 295 7.3689 0.00000 296 7.3875 0.00000 297 7.3946 0.00000 298 7.4234 0.00000 299 7.4396 0.00000 300 7.5311 0.00000 301 7.6098 0.00000 302 7.7155 0.00000 303 7.7439 0.00000 304 7.7920 0.00000 305 7.8224 0.00000 306 7.8457 0.00000 307 7.8775 0.00000 308 7.8872 0.00000 309 7.8988 0.00000 310 7.9785 0.00000 311 7.9976 0.00000 312 8.0089 0.00000 313 8.0490 0.00000 314 8.0692 0.00000 315 8.0942 0.00000 316 8.0955 0.00000 317 8.1504 0.00000 318 8.1578 0.00000 319 8.1824 0.00000 320 8.2658 0.00000 321 8.2695 0.00000 322 8.2990 0.00000 323 8.3898 0.00000 324 8.4208 0.00000 325 8.4255 0.00000 326 8.4895 0.00000 327 8.5162 0.00000 328 8.5376 0.00000 329 8.5515 0.00000 330 8.5902 0.00000 331 8.6675 0.00000 332 8.7017 0.00000 333 8.7089 0.00000 334 8.7442 0.00000 335 8.7582 0.00000 336 8.7703 0.00000 337 8.7900 0.00000 338 8.7987 0.00000 339 8.8062 0.00000 340 8.8476 0.00000 341 8.9032 0.00000 342 8.9386 0.00000 343 8.9598 0.00000 344 9.0273 0.00000 345 9.0594 0.00000 346 9.0681 0.00000 347 9.0828 0.00000 348 9.1559 0.00000 349 9.1815 0.00000 350 9.1852 0.00000 351 9.2445 0.00000 352 9.2493 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9434 2.00000 2 -27.9434 2.00000 3 -27.6536 2.00000 4 -27.6535 2.00000 5 -27.5367 2.00000 6 -27.5367 2.00000 7 -27.5312 2.00000 8 -27.5311 2.00000 9 -23.4328 2.00000 10 -23.4232 2.00000 11 -23.3645 2.00000 12 -23.3614 2.00000 13 -23.1210 2.00000 14 -23.1154 2.00000 15 -23.0605 2.00000 16 -23.0558 2.00000 17 -19.9311 2.00000 18 -19.8907 2.00000 19 -19.8716 2.00000 20 -19.8168 2.00000 21 -19.7730 2.00000 22 -19.7669 2.00000 23 -19.7421 2.00000 24 -19.7417 2.00000 25 -19.6735 2.00000 26 -19.6564 2.00000 27 -19.6562 2.00000 28 -19.6523 2.00000 29 -19.5629 2.00000 30 -19.5583 2.00000 31 -19.5328 2.00000 32 -19.5275 2.00000 33 -19.5270 2.00000 34 -19.4918 2.00000 35 -19.4862 2.00000 36 -19.4808 2.00000 37 -19.2708 2.00000 38 -19.2430 2.00000 39 -19.1969 2.00000 40 -19.1953 2.00000 41 -19.1878 2.00000 42 -19.1727 2.00000 43 -19.1624 2.00000 44 -19.1585 2.00000 45 -19.1487 2.00000 46 -19.1358 2.00000 47 -19.0923 2.00000 48 -19.0850 2.00000 49 -19.0710 2.00000 50 -19.0352 2.00000 51 -18.9610 2.00000 52 -18.9290 2.00000 53 -18.9267 2.00000 54 -18.9219 2.00000 55 -18.8837 2.00000 56 -18.8705 2.00000 57 -18.8695 2.00000 58 -18.8688 2.00000 59 -18.8306 2.00000 60 -18.8058 2.00000 61 -18.7729 2.00000 62 -18.7455 2.00000 63 -13.3989 2.00000 64 -13.3983 2.00000 65 -12.8328 2.00000 66 -12.8271 2.00000 67 -12.7851 2.00000 68 -12.7835 2.00000 69 -12.6848 2.00000 70 -12.6803 2.00000 71 -11.4632 2.00000 72 -11.4625 2.00000 73 -11.4492 2.00000 74 -11.4471 2.00000 75 -11.4214 2.00000 76 -11.4207 2.00000 77 -11.1905 2.00000 78 -11.1878 2.00000 79 -11.1649 2.00000 80 -11.1595 2.00000 81 -11.1511 2.00000 82 -11.1510 2.00000 83 -11.1188 2.00000 84 -11.1081 2.00000 85 -11.0901 2.00000 86 -11.0837 2.00000 87 -11.0557 2.00000 88 -11.0521 2.00000 89 -11.0358 2.00000 90 -11.0308 2.00000 91 -11.0296 2.00000 92 -11.0293 2.00000 93 -11.0180 2.00000 94 -11.0147 2.00000 95 -9.4081 2.00000 96 -9.2173 2.00000 97 -9.2039 2.00000 98 -9.1106 2.00000 99 -9.0203 2.00000 100 -8.9054 2.00000 101 -8.8984 2.00000 102 -8.7372 2.00000 103 -7.9440 2.00000 104 -7.8803 2.00000 105 -7.8609 2.00000 106 -7.6985 2.00000 107 -7.6929 2.00000 108 -7.6699 2.00000 109 -7.6191 2.00000 110 -7.6010 2.00000 111 -7.5736 2.00000 112 -7.4983 2.00000 113 -7.4562 2.00000 114 -7.4531 2.00000 115 -7.4246 2.00000 116 -7.3973 2.00000 117 -7.3495 2.00000 118 -7.3418 2.00000 119 -7.2971 2.00000 120 -7.2806 2.00000 121 -7.2474 2.00000 122 -7.1597 2.00000 123 -7.1563 2.00000 124 -7.0942 2.00000 125 -7.0432 2.00000 126 -6.9278 2.00000 127 -6.8902 2.00000 128 -6.8814 2.00000 129 -6.7404 2.00000 130 -6.7283 2.00000 131 -6.6935 2.00000 132 -6.6444 2.00000 133 -6.5688 2.00000 134 -6.5604 2.00000 135 -6.5330 2.00000 136 -6.4877 2.00000 137 -6.3717 2.00000 138 -6.3284 2.00000 139 -6.2939 2.00000 140 -6.2676 2.00000 141 -6.2627 2.00000 142 -6.1503 2.00000 143 -6.1345 2.00000 144 -6.1218 2.00000 145 -5.9403 2.00000 146 -5.9261 2.00000 147 -5.7346 2.00000 148 -5.6979 2.00000 149 -5.3470 2.00000 150 -5.2691 2.00000 151 -5.1531 2.00000 152 -5.1292 2.00000 153 -4.9753 2.00000 154 -4.9017 2.00000 155 -4.8334 2.00000 156 -4.8303 2.00000 157 -4.8101 2.00000 158 -4.6569 2.00000 159 -4.5942 2.00000 160 -4.5611 2.00000 161 -4.5227 2.00000 162 -4.5025 2.00000 163 -4.4387 2.00000 164 -4.3595 2.00000 165 -4.2967 2.00000 166 -4.2586 2.00000 167 -4.2150 2.00000 168 -4.1949 2.00000 169 -3.8002 2.00000 170 -3.7844 2.00000 171 -3.7542 2.00000 172 -3.6218 2.00000 173 -3.5875 2.00000 174 -3.5503 2.00000 175 -3.4682 2.00000 176 -3.4297 2.00000 177 -3.4001 2.00000 178 -3.3388 2.00000 179 -3.3360 2.00000 180 -3.3120 2.00000 181 -3.3080 2.00000 182 -3.2416 2.00000 183 -3.2046 2.00000 184 -3.1987 2.00000 185 -3.1747 2.00000 186 -3.1659 2.00000 187 -3.1466 2.00000 188 -3.1353 2.00000 189 -3.1054 2.00000 190 -3.0903 2.00000 191 -3.0643 2.00000 192 -3.0490 2.00000 193 -3.0060 2.00000 194 -2.9589 2.00000 195 -2.9299 2.00000 196 -2.9013 2.00000 197 -2.8936 2.00000 198 -2.8546 2.00000 199 -2.7947 2.00000 200 -2.7759 2.00000 201 -2.7222 2.00000 202 -2.6498 2.00000 203 -2.6300 2.00000 204 -2.6099 2.00000 205 -2.6097 2.00000 206 -2.5983 2.00000 207 -2.5378 2.00000 208 -2.5230 2.00000 209 -2.4005 2.00000 210 -2.3873 2.00000 211 -2.2965 2.00000 212 -2.2430 2.00000 213 -2.2428 2.00000 214 -2.2099 2.00000 215 -2.1866 2.00000 216 -2.1851 2.00000 217 -2.1340 2.00000 218 -2.0377 2.00000 219 -2.0053 2.00000 220 -1.9708 2.00000 221 -1.9423 2.00000 222 -1.9334 2.00000 223 -1.8609 2.00000 224 -1.7849 2.00000 225 -1.7696 2.00000 226 -1.7600 2.00000 227 -1.7442 2.00000 228 -1.7339 2.00000 229 -1.5565 2.00000 230 -1.5552 2.00000 231 -1.5137 2.00000 232 -1.5105 2.00000 233 -1.4992 2.00000 234 -1.4604 2.00000 235 -1.4132 2.00000 236 -1.3931 2.00000 237 -1.3015 2.00000 238 -1.2882 2.00000 239 -1.2572 2.00000 240 -1.1920 2.00000 241 -1.1732 2.00000 242 -1.1528 2.00000 243 -1.1503 2.00000 244 -1.1428 2.00000 245 -1.1323 2.00000 246 -1.0962 2.00000 247 -1.0653 2.00000 248 -1.0403 2.00000 249 -1.0385 2.00000 250 -1.0329 2.00000 251 -0.9879 2.00000 252 -0.9523 2.00000 253 -0.9521 2.00000 254 -0.9439 2.00000 255 -0.9309 2.00000 256 -0.9074 2.00000 257 -0.8982 2.00000 258 -0.8975 2.00000 259 -0.8828 2.00000 260 -0.8726 2.00000 261 -0.8692 2.00000 262 -0.8484 2.00000 263 -0.8308 2.00000 264 -0.8128 2.00000 265 -0.7975 2.00000 266 -0.7715 2.00000 267 -0.7479 2.00000 268 -0.7473 2.00000 269 -0.7206 2.00000 270 -0.7067 2.00000 271 -0.6996 2.00000 272 -0.6449 2.00000 273 -0.6409 2.00000 274 -0.6263 2.00000 275 -0.5670 2.00000 276 -0.5650 2.00000 277 -0.5425 2.00000 278 -0.5398 2.00000 279 -0.3432 2.00000 280 -0.3181 2.00000 281 5.2578 0.00000 282 5.4520 0.00000 283 6.2335 0.00000 284 6.2513 0.00000 285 6.3415 0.00000 286 6.4462 0.00000 287 6.6408 0.00000 288 6.7951 0.00000 289 6.8110 0.00000 290 6.8756 0.00000 291 7.0254 0.00000 292 7.0830 0.00000 293 7.1153 0.00000 294 7.1450 0.00000 295 7.2850 0.00000 296 7.3126 0.00000 297 7.3185 0.00000 298 7.3429 0.00000 299 7.3730 0.00000 300 7.6130 0.00000 301 7.6161 0.00000 302 7.6311 0.00000 303 7.7297 0.00000 304 7.7589 0.00000 305 7.7786 0.00000 306 7.8400 0.00000 307 7.8790 0.00000 308 7.9538 0.00000 309 7.9597 0.00000 310 8.0323 0.00000 311 8.0630 0.00000 312 8.0634 0.00000 313 8.0706 0.00000 314 8.0972 0.00000 315 8.1212 0.00000 316 8.2009 0.00000 317 8.2449 0.00000 318 8.2494 0.00000 319 8.2696 0.00000 320 8.2872 0.00000 321 8.3523 0.00000 322 8.4116 0.00000 323 8.4269 0.00000 324 8.4465 0.00000 325 8.4864 0.00000 326 8.4885 0.00000 327 8.5382 0.00000 328 8.5780 0.00000 329 8.5944 0.00000 330 8.6051 0.00000 331 8.6110 0.00000 332 8.7691 0.00000 333 8.7732 0.00000 334 8.7963 0.00000 335 8.7974 0.00000 336 8.8148 0.00000 337 8.8490 0.00000 338 8.8899 0.00000 339 8.8920 0.00000 340 8.9156 0.00000 341 8.9292 0.00000 342 8.9681 0.00000 343 8.9714 0.00000 344 8.9883 0.00000 345 9.0715 0.00000 346 9.1061 0.00000 347 9.1159 0.00000 348 9.1277 0.00000 349 9.1303 0.00000 350 9.1329 0.00000 351 9.2330 0.00000 352 9.2740 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9434 2.00000 2 -27.9434 2.00000 3 -27.6536 2.00000 4 -27.6536 2.00000 5 -27.5367 2.00000 6 -27.5367 2.00000 7 -27.5312 2.00000 8 -27.5312 2.00000 9 -23.4321 2.00000 10 -23.4241 2.00000 11 -23.3655 2.00000 12 -23.3605 2.00000 13 -23.1216 2.00000 14 -23.1149 2.00000 15 -23.0600 2.00000 16 -23.0563 2.00000 17 -19.9308 2.00000 18 -19.8913 2.00000 19 -19.8717 2.00000 20 -19.8173 2.00000 21 -19.7701 2.00000 22 -19.7652 2.00000 23 -19.7447 2.00000 24 -19.7443 2.00000 25 -19.6672 2.00000 26 -19.6592 2.00000 27 -19.6564 2.00000 28 -19.6556 2.00000 29 -19.5653 2.00000 30 -19.5558 2.00000 31 -19.5353 2.00000 32 -19.5278 2.00000 33 -19.5234 2.00000 34 -19.4977 2.00000 35 -19.4837 2.00000 36 -19.4789 2.00000 37 -19.2680 2.00000 38 -19.2449 2.00000 39 -19.1995 2.00000 40 -19.1937 2.00000 41 -19.1908 2.00000 42 -19.1727 2.00000 43 -19.1610 2.00000 44 -19.1607 2.00000 45 -19.1493 2.00000 46 -19.1359 2.00000 47 -19.0891 2.00000 48 -19.0749 2.00000 49 -19.0744 2.00000 50 -19.0410 2.00000 51 -18.9621 2.00000 52 -18.9291 2.00000 53 -18.9259 2.00000 54 -18.9224 2.00000 55 -18.8844 2.00000 56 -18.8711 2.00000 57 -18.8693 2.00000 58 -18.8674 2.00000 59 -18.8305 2.00000 60 -18.8061 2.00000 61 -18.7730 2.00000 62 -18.7455 2.00000 63 -13.3988 2.00000 64 -13.3985 2.00000 65 -12.8301 2.00000 66 -12.8301 2.00000 67 -12.7844 2.00000 68 -12.7840 2.00000 69 -12.6825 2.00000 70 -12.6823 2.00000 71 -11.4632 2.00000 72 -11.4628 2.00000 73 -11.4485 2.00000 74 -11.4477 2.00000 75 -11.4212 2.00000 76 -11.4209 2.00000 77 -11.1892 2.00000 78 -11.1892 2.00000 79 -11.1636 2.00000 80 -11.1631 2.00000 81 -11.1503 2.00000 82 -11.1497 2.00000 83 -11.1141 2.00000 84 -11.1141 2.00000 85 -11.0864 2.00000 86 -11.0864 2.00000 87 -11.0538 2.00000 88 -11.0538 2.00000 89 -11.0338 2.00000 90 -11.0335 2.00000 91 -11.0295 2.00000 92 -11.0293 2.00000 93 -11.0162 2.00000 94 -11.0161 2.00000 95 -9.4078 2.00000 96 -9.2170 2.00000 97 -9.2022 2.00000 98 -9.1047 2.00000 99 -9.0220 2.00000 100 -8.9144 2.00000 101 -8.8994 2.00000 102 -8.7334 2.00000 103 -7.9430 2.00000 104 -7.8835 2.00000 105 -7.8586 2.00000 106 -7.7018 2.00000 107 -7.7000 2.00000 108 -7.6432 2.00000 109 -7.6251 2.00000 110 -7.6021 2.00000 111 -7.5700 2.00000 112 -7.5549 2.00000 113 -7.4622 2.00000 114 -7.4174 2.00000 115 -7.3964 2.00000 116 -7.3827 2.00000 117 -7.3651 2.00000 118 -7.3481 2.00000 119 -7.2849 2.00000 120 -7.2769 2.00000 121 -7.2473 2.00000 122 -7.1720 2.00000 123 -7.1630 2.00000 124 -7.0936 2.00000 125 -7.0503 2.00000 126 -6.9218 2.00000 127 -6.8885 2.00000 128 -6.8789 2.00000 129 -6.7538 2.00000 130 -6.7164 2.00000 131 -6.6985 2.00000 132 -6.6685 2.00000 133 -6.5682 2.00000 134 -6.5458 2.00000 135 -6.5241 2.00000 136 -6.5134 2.00000 137 -6.3550 2.00000 138 -6.2991 2.00000 139 -6.2923 2.00000 140 -6.2868 2.00000 141 -6.2600 2.00000 142 -6.1454 2.00000 143 -6.1375 2.00000 144 -6.1339 2.00000 145 -5.9383 2.00000 146 -5.9270 2.00000 147 -5.7242 2.00000 148 -5.7089 2.00000 149 -5.3219 2.00000 150 -5.2794 2.00000 151 -5.1563 2.00000 152 -5.1503 2.00000 153 -4.9377 2.00000 154 -4.9298 2.00000 155 -4.8572 2.00000 156 -4.8282 2.00000 157 -4.7433 2.00000 158 -4.7207 2.00000 159 -4.5601 2.00000 160 -4.5367 2.00000 161 -4.5357 2.00000 162 -4.5115 2.00000 163 -4.4193 2.00000 164 -4.4074 2.00000 165 -4.2933 2.00000 166 -4.2669 2.00000 167 -4.2201 2.00000 168 -4.1899 2.00000 169 -3.8088 2.00000 170 -3.7864 2.00000 171 -3.7427 2.00000 172 -3.6068 2.00000 173 -3.5756 2.00000 174 -3.5734 2.00000 175 -3.4821 2.00000 176 -3.4140 2.00000 177 -3.3763 2.00000 178 -3.3418 2.00000 179 -3.3325 2.00000 180 -3.3307 2.00000 181 -3.3190 2.00000 182 -3.2248 2.00000 183 -3.2153 2.00000 184 -3.2105 2.00000 185 -3.1791 2.00000 186 -3.1653 2.00000 187 -3.1525 2.00000 188 -3.1140 2.00000 189 -3.1018 2.00000 190 -3.0862 2.00000 191 -3.0657 2.00000 192 -3.0310 2.00000 193 -3.0196 2.00000 194 -2.9410 2.00000 195 -2.9242 2.00000 196 -2.9084 2.00000 197 -2.8777 2.00000 198 -2.8406 2.00000 199 -2.7863 2.00000 200 -2.7784 2.00000 201 -2.7206 2.00000 202 -2.7142 2.00000 203 -2.6330 2.00000 204 -2.6268 2.00000 205 -2.6003 2.00000 206 -2.5749 2.00000 207 -2.5406 2.00000 208 -2.5346 2.00000 209 -2.3933 2.00000 210 -2.3619 2.00000 211 -2.2817 2.00000 212 -2.2651 2.00000 213 -2.2262 2.00000 214 -2.2260 2.00000 215 -2.1846 2.00000 216 -2.1668 2.00000 217 -2.1546 2.00000 218 -2.0515 2.00000 219 -2.0140 2.00000 220 -1.9686 2.00000 221 -1.9482 2.00000 222 -1.9144 2.00000 223 -1.8680 2.00000 224 -1.7814 2.00000 225 -1.7744 2.00000 226 -1.7615 2.00000 227 -1.7564 2.00000 228 -1.7440 2.00000 229 -1.5576 2.00000 230 -1.5505 2.00000 231 -1.5208 2.00000 232 -1.5043 2.00000 233 -1.4713 2.00000 234 -1.4616 2.00000 235 -1.4178 2.00000 236 -1.3854 2.00000 237 -1.3064 2.00000 238 -1.2977 2.00000 239 -1.2552 2.00000 240 -1.1938 2.00000 241 -1.1675 2.00000 242 -1.1590 2.00000 243 -1.1483 2.00000 244 -1.1472 2.00000 245 -1.1172 2.00000 246 -1.1046 2.00000 247 -1.0798 2.00000 248 -1.0359 2.00000 249 -1.0241 2.00000 250 -1.0027 2.00000 251 -1.0024 2.00000 252 -0.9797 2.00000 253 -0.9639 2.00000 254 -0.9577 2.00000 255 -0.9483 2.00000 256 -0.9181 2.00000 257 -0.8901 2.00000 258 -0.8776 2.00000 259 -0.8716 2.00000 260 -0.8600 2.00000 261 -0.8532 2.00000 262 -0.8263 2.00000 263 -0.8105 2.00000 264 -0.8010 2.00000 265 -0.7969 2.00000 266 -0.7849 2.00000 267 -0.7696 2.00000 268 -0.7645 2.00000 269 -0.7147 2.00000 270 -0.7036 2.00000 271 -0.6890 2.00000 272 -0.6723 2.00000 273 -0.6348 2.00000 274 -0.6305 2.00000 275 -0.6016 2.00000 276 -0.5654 2.00000 277 -0.5560 2.00000 278 -0.4852 2.00000 279 -0.3434 2.00000 280 -0.3349 2.00000 281 5.4285 0.00000 282 5.6774 0.00000 283 5.8155 0.00000 284 5.8927 0.00000 285 6.4086 0.00000 286 6.4944 0.00000 287 6.6237 0.00000 288 6.7748 0.00000 289 6.7916 0.00000 290 6.9122 0.00000 291 7.0880 0.00000 292 7.1003 0.00000 293 7.1972 0.00000 294 7.2632 0.00000 295 7.3205 0.00000 296 7.3375 0.00000 297 7.3671 0.00000 298 7.4649 0.00000 299 7.5269 0.00000 300 7.5296 0.00000 301 7.5912 0.00000 302 7.6297 0.00000 303 7.6488 0.00000 304 7.7764 0.00000 305 7.8249 0.00000 306 7.8421 0.00000 307 7.9161 0.00000 308 7.9175 0.00000 309 7.9370 0.00000 310 7.9676 0.00000 311 8.0339 0.00000 312 8.0510 0.00000 313 8.0666 0.00000 314 8.1125 0.00000 315 8.1412 0.00000 316 8.1902 0.00000 317 8.2192 0.00000 318 8.2297 0.00000 319 8.2578 0.00000 320 8.2656 0.00000 321 8.3807 0.00000 322 8.3954 0.00000 323 8.4078 0.00000 324 8.4416 0.00000 325 8.4936 0.00000 326 8.5016 0.00000 327 8.5130 0.00000 328 8.5432 0.00000 329 8.5720 0.00000 330 8.5916 0.00000 331 8.6484 0.00000 332 8.6493 0.00000 333 8.6667 0.00000 334 8.7265 0.00000 335 8.7734 0.00000 336 8.8067 0.00000 337 8.8096 0.00000 338 8.8309 0.00000 339 8.8733 0.00000 340 8.9226 0.00000 341 8.9388 0.00000 342 8.9994 0.00000 343 9.0628 0.00000 344 9.0801 0.00000 345 9.1008 0.00000 346 9.1251 0.00000 347 9.1520 0.00000 348 9.1772 0.00000 349 9.1845 0.00000 350 9.1987 0.00000 351 9.2159 0.00000 352 9.3030 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9434 2.00000 2 -27.9434 2.00000 3 -27.6536 2.00000 4 -27.6535 2.00000 5 -27.5367 2.00000 6 -27.5367 2.00000 7 -27.5312 2.00000 8 -27.5311 2.00000 9 -23.4312 2.00000 10 -23.4249 2.00000 11 -23.3664 2.00000 12 -23.3596 2.00000 13 -23.1221 2.00000 14 -23.1144 2.00000 15 -23.0596 2.00000 16 -23.0569 2.00000 17 -19.9312 2.00000 18 -19.8907 2.00000 19 -19.8723 2.00000 20 -19.8150 2.00000 21 -19.7672 2.00000 22 -19.7667 2.00000 23 -19.7503 2.00000 24 -19.7437 2.00000 25 -19.6603 2.00000 26 -19.6602 2.00000 27 -19.6598 2.00000 28 -19.6565 2.00000 29 -19.5648 2.00000 30 -19.5568 2.00000 31 -19.5375 2.00000 32 -19.5238 2.00000 33 -19.5232 2.00000 34 -19.5022 2.00000 35 -19.4843 2.00000 36 -19.4757 2.00000 37 -19.2649 2.00000 38 -19.2461 2.00000 39 -19.2044 2.00000 40 -19.1949 2.00000 41 -19.1894 2.00000 42 -19.1728 2.00000 43 -19.1622 2.00000 44 -19.1593 2.00000 45 -19.1506 2.00000 46 -19.1360 2.00000 47 -19.0786 2.00000 48 -19.0776 2.00000 49 -19.0726 2.00000 50 -19.0458 2.00000 51 -18.9618 2.00000 52 -18.9292 2.00000 53 -18.9270 2.00000 54 -18.9229 2.00000 55 -18.8851 2.00000 56 -18.8716 2.00000 57 -18.8678 2.00000 58 -18.8671 2.00000 59 -18.8303 2.00000 60 -18.8063 2.00000 61 -18.7732 2.00000 62 -18.7455 2.00000 63 -13.3992 2.00000 64 -13.3980 2.00000 65 -12.8325 2.00000 66 -12.8276 2.00000 67 -12.7857 2.00000 68 -12.7826 2.00000 69 -12.6847 2.00000 70 -12.6801 2.00000 71 -11.4632 2.00000 72 -11.4629 2.00000 73 -11.4500 2.00000 74 -11.4463 2.00000 75 -11.4212 2.00000 76 -11.4209 2.00000 77 -11.1905 2.00000 78 -11.1878 2.00000 79 -11.1644 2.00000 80 -11.1604 2.00000 81 -11.1519 2.00000 82 -11.1506 2.00000 83 -11.1194 2.00000 84 -11.1075 2.00000 85 -11.0897 2.00000 86 -11.0847 2.00000 87 -11.0562 2.00000 88 -11.0515 2.00000 89 -11.0361 2.00000 90 -11.0303 2.00000 91 -11.0302 2.00000 92 -11.0291 2.00000 93 -11.0181 2.00000 94 -11.0145 2.00000 95 -9.4076 2.00000 96 -9.2158 2.00000 97 -9.2001 2.00000 98 -9.0967 2.00000 99 -9.0296 2.00000 100 -8.9147 2.00000 101 -8.9070 2.00000 102 -8.7290 2.00000 103 -7.9444 2.00000 104 -7.8831 2.00000 105 -7.8570 2.00000 106 -7.7133 2.00000 107 -7.6857 2.00000 108 -7.6465 2.00000 109 -7.6300 2.00000 110 -7.6078 2.00000 111 -7.5962 2.00000 112 -7.4991 2.00000 113 -7.4589 2.00000 114 -7.4494 2.00000 115 -7.4127 2.00000 116 -7.3812 2.00000 117 -7.3385 2.00000 118 -7.3200 2.00000 119 -7.2923 2.00000 120 -7.2696 2.00000 121 -7.2593 2.00000 122 -7.1949 2.00000 123 -7.1612 2.00000 124 -7.1045 2.00000 125 -7.0398 2.00000 126 -6.9138 2.00000 127 -6.8832 2.00000 128 -6.8656 2.00000 129 -6.7619 2.00000 130 -6.7484 2.00000 131 -6.6885 2.00000 132 -6.6236 2.00000 133 -6.6070 2.00000 134 -6.6037 2.00000 135 -6.5131 2.00000 136 -6.4803 2.00000 137 -6.3289 2.00000 138 -6.2973 2.00000 139 -6.2959 2.00000 140 -6.2893 2.00000 141 -6.2594 2.00000 142 -6.1689 2.00000 143 -6.1349 2.00000 144 -6.1204 2.00000 145 -5.9525 2.00000 146 -5.9098 2.00000 147 -5.7219 2.00000 148 -5.7173 2.00000 149 -5.3309 2.00000 150 -5.2231 2.00000 151 -5.1975 2.00000 152 -5.1466 2.00000 153 -4.9511 2.00000 154 -4.9266 2.00000 155 -4.8657 2.00000 156 -4.8139 2.00000 157 -4.7936 2.00000 158 -4.6531 2.00000 159 -4.5786 2.00000 160 -4.5256 2.00000 161 -4.5227 2.00000 162 -4.5210 2.00000 163 -4.4570 2.00000 164 -4.3979 2.00000 165 -4.2879 2.00000 166 -4.2739 2.00000 167 -4.2201 2.00000 168 -4.1946 2.00000 169 -3.8013 2.00000 170 -3.7857 2.00000 171 -3.7572 2.00000 172 -3.6031 2.00000 173 -3.5978 2.00000 174 -3.5406 2.00000 175 -3.4630 2.00000 176 -3.3986 2.00000 177 -3.3711 2.00000 178 -3.3684 2.00000 179 -3.3308 2.00000 180 -3.3255 2.00000 181 -3.3051 2.00000 182 -3.2589 2.00000 183 -3.2250 2.00000 184 -3.2038 2.00000 185 -3.1630 2.00000 186 -3.1519 2.00000 187 -3.1474 2.00000 188 -3.1214 2.00000 189 -3.0934 2.00000 190 -3.0816 2.00000 191 -3.0681 2.00000 192 -3.0327 2.00000 193 -3.0095 2.00000 194 -2.9555 2.00000 195 -2.9426 2.00000 196 -2.9361 2.00000 197 -2.8759 2.00000 198 -2.8146 2.00000 199 -2.8016 2.00000 200 -2.7670 2.00000 201 -2.7141 2.00000 202 -2.6971 2.00000 203 -2.6328 2.00000 204 -2.6263 2.00000 205 -2.6099 2.00000 206 -2.5603 2.00000 207 -2.5364 2.00000 208 -2.5284 2.00000 209 -2.4306 2.00000 210 -2.3483 2.00000 211 -2.2795 2.00000 212 -2.2537 2.00000 213 -2.2418 2.00000 214 -2.2181 2.00000 215 -2.1866 2.00000 216 -2.1624 2.00000 217 -2.1553 2.00000 218 -2.0620 2.00000 219 -2.0023 2.00000 220 -1.9760 2.00000 221 -1.9514 2.00000 222 -1.9235 2.00000 223 -1.8703 2.00000 224 -1.7846 2.00000 225 -1.7731 2.00000 226 -1.7705 2.00000 227 -1.7661 2.00000 228 -1.7441 2.00000 229 -1.5490 2.00000 230 -1.5489 2.00000 231 -1.5248 2.00000 232 -1.5017 2.00000 233 -1.4605 2.00000 234 -1.4566 2.00000 235 -1.4082 2.00000 236 -1.3841 2.00000 237 -1.3047 2.00000 238 -1.2880 2.00000 239 -1.2457 2.00000 240 -1.2261 2.00000 241 -1.1905 2.00000 242 -1.1836 2.00000 243 -1.1559 2.00000 244 -1.1409 2.00000 245 -1.1229 2.00000 246 -1.1201 2.00000 247 -1.0518 2.00000 248 -1.0516 2.00000 249 -1.0210 2.00000 250 -1.0005 2.00000 251 -0.9965 2.00000 252 -0.9585 2.00000 253 -0.9471 2.00000 254 -0.9261 2.00000 255 -0.9226 2.00000 256 -0.9079 2.00000 257 -0.9000 2.00000 258 -0.8999 2.00000 259 -0.8802 2.00000 260 -0.8608 2.00000 261 -0.8574 2.00000 262 -0.8350 2.00000 263 -0.8322 2.00000 264 -0.8060 2.00000 265 -0.7987 2.00000 266 -0.7838 2.00000 267 -0.7565 2.00000 268 -0.7353 2.00000 269 -0.7169 2.00000 270 -0.7123 2.00000 271 -0.6921 2.00000 272 -0.6493 2.00000 273 -0.6398 2.00000 274 -0.6335 2.00000 275 -0.6234 2.00000 276 -0.5915 2.00000 277 -0.5462 2.00000 278 -0.4840 2.00000 279 -0.3359 2.00000 280 -0.3325 2.00000 281 5.5209 0.00000 282 5.7011 0.00000 283 5.9492 0.00000 284 6.0118 0.00000 285 6.0730 0.00000 286 6.2167 0.00000 287 6.4101 0.00000 288 6.7095 0.00000 289 6.9923 0.00000 290 7.0195 0.00000 291 7.1928 0.00000 292 7.2138 0.00000 293 7.2409 0.00000 294 7.3167 0.00000 295 7.3396 0.00000 296 7.3617 0.00000 297 7.3997 0.00000 298 7.4062 0.00000 299 7.4575 0.00000 300 7.5874 0.00000 301 7.6037 0.00000 302 7.6588 0.00000 303 7.7698 0.00000 304 7.7845 0.00000 305 7.7896 0.00000 306 7.8430 0.00000 307 7.8709 0.00000 308 7.8942 0.00000 309 7.9414 0.00000 310 7.9990 0.00000 311 8.0007 0.00000 312 8.0883 0.00000 313 8.0906 0.00000 314 8.1311 0.00000 315 8.1555 0.00000 316 8.1613 0.00000 317 8.1766 0.00000 318 8.2508 0.00000 319 8.2628 0.00000 320 8.2711 0.00000 321 8.3202 0.00000 322 8.3538 0.00000 323 8.3891 0.00000 324 8.4111 0.00000 325 8.4321 0.00000 326 8.4496 0.00000 327 8.4801 0.00000 328 8.5487 0.00000 329 8.5700 0.00000 330 8.5870 0.00000 331 8.6257 0.00000 332 8.6459 0.00000 333 8.7173 0.00000 334 8.7573 0.00000 335 8.7835 0.00000 336 8.8014 0.00000 337 8.8155 0.00000 338 8.8685 0.00000 339 8.8729 0.00000 340 8.9017 0.00000 341 8.9265 0.00000 342 8.9314 0.00000 343 8.9515 0.00000 344 9.0763 0.00000 345 9.0827 0.00000 346 9.1280 0.00000 347 9.1832 0.00000 348 9.2492 0.00000 349 9.2665 0.00000 350 9.2748 0.00000 351 9.2861 0.00000 352 9.3062 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.162 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.162 -2.168 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.714 0.000 -0.000 -16.469 0.000 -0.000 -0.001 -0.001 0.000 -16.717 0.001 0.000 -16.472 0.001 -0.001 -0.002 -0.000 0.001 -16.716 -0.000 0.001 -16.471 0.000 0.000 -16.469 0.000 -0.000 -16.220 0.000 -0.000 -0.001 -0.001 0.000 -16.472 0.001 0.000 -16.223 0.001 -0.001 -0.002 -0.000 0.001 -16.471 -0.000 0.001 -16.222 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.019 -0.028 0.000 0.019 0.028 0.000 0.000 0.001 -0.001 0.001 -0.006 0.228 0.000 0.096 0.024 0.000 -0.083 -0.008 0.000 0.000 0.000 -0.001 -0.001 0.000 0.000 3.458 0.000 0.000 -1.425 0.000 0.000 0.037 0.010 0.000 0.000 0.000 -0.019 0.096 0.000 3.260 0.006 0.000 -1.268 0.005 0.000 0.000 0.036 -0.013 -0.006 -0.028 0.024 0.000 0.006 3.313 0.000 0.005 -1.309 0.000 0.000 -0.019 -0.009 -0.009 0.000 0.000 -1.425 0.000 0.000 1.404 0.000 0.000 -0.029 -0.009 0.000 0.000 0.000 0.019 -0.083 0.000 -1.268 0.005 0.000 1.285 -0.017 0.000 0.000 -0.029 0.013 0.005 0.028 -0.008 0.000 0.005 -1.309 0.000 -0.017 1.316 0.000 0.000 0.015 0.008 0.011 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.000 0.000 0.036 -0.019 0.000 -0.029 0.015 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.013 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.006 -0.009 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3002196 Edisp (eV): -12.76316 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1162.97860 1162.97860 1162.97860 Ewald -5488.53682 -8343.28597 -7274.35502 0.00000 0.00000 376.71473 Hartree 5782.46643 3865.56709 4339.83447 0.00002 0.00005 248.48854 E(xc) -2509.72875 -2514.09738 -2510.69578 0.00014 0.00003 1.24333 Local -8591.68966 -4023.01158 -5357.05623 0.00167 -0.00007 -602.80216 n-local -687.84790 -696.99590 -688.02347 -0.01483 -0.00061 -2.00583 augment 157.53583 170.29431 155.69638 -0.00036 -0.00022 -0.51775 Kinetic 10189.13628 10393.13898 10184.24882 0.06464 0.00143 -21.70573 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.90554 -14.97696 -13.69499 -0.00000 0.00000 0.36314 ------------------------------------------------------------------------------------- Total 0.40847 -0.38880 -1.06722 0.00000 0.00000 -0.22173 in kB 0.44078 -0.41955 -1.15162 0.00000 0.00000 -0.23927 external pressure = -0.38 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.75 direct lattice vectors reciprocal lattice vectors 19.746730198 0.000000000 -0.069847536 0.050657393 -0.062626090 0.004550913 9.873365099 7.983892920 -0.034923768 0.000000000 0.125252181 0.000000000 -0.846325136 0.000000000 9.420664882 0.000375589 0.000000000 0.106183362 length of vectors 19.746853729 12.697523546 9.458604181 0.080677813 0.125252181 0.106184026 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.129E+03 0.128E-04 0.467E+02 0.129E+03 0.197E-10 -.472E+02 0.652E+00 0.271E-19 0.541E+00 0.309E-02 0.503E-06 0.900E-03 0.129E+03 -.128E-04 -.467E+02 -.129E+03 -.852E-11 0.472E+02 -.652E+00 -.271E-19 -.541E+00 -.309E-02 -.503E-06 -.900E-03 -.134E+03 -.432E-05 0.585E+02 0.133E+03 0.507E-11 -.585E+02 0.513E+00 0.000E+00 0.232E-01 0.102E-01 -.555E-06 -.130E-03 0.134E+03 0.432E-05 -.585E+02 -.133E+03 -.280E-11 0.585E+02 -.513E+00 0.000E+00 -.232E-01 -.102E-01 0.555E-06 0.130E-03 -.389E+02 -.780E+02 -.650E+02 0.384E+02 0.773E+02 0.656E+02 0.467E+00 0.595E+00 -.461E+00 0.522E-02 -.156E-02 0.383E-03 0.389E+02 -.780E+02 0.650E+02 -.384E+02 0.773E+02 -.656E+02 -.467E+00 0.595E+00 0.461E+00 -.522E-02 -.156E-02 -.383E-03 0.389E+02 0.780E+02 0.650E+02 -.384E+02 -.773E+02 -.656E+02 -.467E+00 -.595E+00 0.461E+00 -.522E-02 0.156E-02 -.383E-03 -.389E+02 0.780E+02 -.650E+02 0.384E+02 -.773E+02 0.656E+02 0.467E+00 -.595E+00 -.461E+00 0.522E-02 0.156E-02 0.383E-03 -.723E-12 -.269E-14 -.220E-11 0.287E-11 -.777E-11 -.279E-11 -.139E-27 0.000E+00 0.000E+00 -.409E-12 0.409E-12 -.780E-12 0.228E-14 0.122E-12 -.381E-14 0.120E-11 0.187E-12 -.346E-12 -.568E-28 0.000E+00 0.505E-28 -.796E-12 -.747E-13 0.152E-12 -.499E-13 -.192E-13 -.140E-13 0.511E-12 -.620E-12 0.147E-12 -.379E-28 0.000E+00 -.202E-27 0.294E-12 -.136E-12 -.145E-11 -.528E-12 -.397E-12 0.188E-11 0.460E-12 0.275E-12 0.790E-12 0.252E-28 0.000E+00 0.000E+00 -.518E-14 0.326E-12 -.828E-12 -.121E+01 0.149E+01 0.175E+01 0.116E+01 -.140E+01 -.207E+01 0.522E-01 -.514E-01 0.323E+00 0.113E-03 0.765E-03 0.435E-03 0.121E+01 0.149E+01 -.175E+01 -.116E+01 -.140E+01 0.207E+01 -.522E-01 -.514E-01 -.323E+00 -.113E-03 0.765E-03 -.435E-03 0.121E+01 -.149E+01 -.175E+01 -.116E+01 0.140E+01 0.207E+01 -.522E-01 0.514E-01 -.323E+00 -.113E-03 -.765E-03 -.435E-03 -.121E+01 -.149E+01 0.175E+01 0.116E+01 0.140E+01 -.207E+01 0.522E-01 0.514E-01 0.323E+00 0.113E-03 -.765E-03 0.435E-03 -.547E+02 0.141E+01 -.317E+01 0.536E+02 -.307E+01 0.380E+01 0.983E+00 0.165E+01 -.634E+00 0.542E-02 0.124E-02 0.398E-03 0.547E+02 0.141E+01 0.317E+01 -.536E+02 -.307E+01 -.380E+01 -.983E+00 0.165E+01 0.634E+00 -.542E-02 0.124E-02 -.398E-03 0.547E+02 -.141E+01 0.317E+01 -.536E+02 0.307E+01 -.380E+01 -.983E+00 -.165E+01 0.634E+00 -.542E-02 -.124E-02 -.398E-03 -.547E+02 -.141E+01 -.317E+01 0.536E+02 0.307E+01 0.380E+01 0.983E+00 -.165E+01 -.634E+00 0.542E-02 -.124E-02 0.398E-03 0.489E+02 0.462E+01 0.112E+02 -.516E+02 -.322E+01 -.112E+02 0.269E+01 -.144E+01 0.243E-01 -.509E-02 0.213E-02 -.111E-02 -.489E+02 0.462E+01 -.112E+02 0.516E+02 -.322E+01 0.112E+02 -.269E+01 -.144E+01 -.243E-01 0.509E-02 0.213E-02 0.111E-02 -.489E+02 -.462E+01 -.112E+02 0.516E+02 0.322E+01 0.112E+02 -.269E+01 0.144E+01 -.243E-01 0.509E-02 -.213E-02 0.111E-02 0.489E+02 -.462E+01 0.112E+02 -.516E+02 0.322E+01 -.112E+02 0.269E+01 0.144E+01 0.243E-01 -.509E-02 -.213E-02 -.111E-02 0.123E+02 -.564E-05 -.518E+02 -.127E+02 -.185E-11 0.521E+02 0.350E+00 0.000E+00 -.248E+00 0.165E-02 -.335E-06 0.261E-02 -.123E+02 0.564E-05 0.518E+02 0.127E+02 0.309E-11 -.521E+02 -.350E+00 0.000E+00 0.248E+00 -.165E-02 0.335E-06 -.261E-02 0.336E+02 -.490E-05 0.712E+02 -.342E+02 -.732E-12 -.717E+02 0.631E+00 0.000E+00 0.541E+00 0.831E-02 -.428E-06 0.366E-02 -.336E+02 0.490E-05 -.712E+02 0.342E+02 0.159E-11 0.717E+02 -.631E+00 0.000E+00 -.541E+00 -.831E-02 0.428E-06 -.366E-02 0.166E+02 -.775E+02 0.295E+02 -.169E+02 0.776E+02 -.299E+02 0.311E+00 -.698E-01 0.288E+00 0.155E-02 0.180E-03 0.108E-02 -.166E+02 -.775E+02 -.295E+02 0.169E+02 0.776E+02 0.299E+02 -.311E+00 -.698E-01 -.288E+00 -.155E-02 0.179E-03 -.108E-02 -.166E+02 0.775E+02 -.295E+02 0.169E+02 -.776E+02 0.299E+02 -.311E+00 0.698E-01 -.288E+00 -.155E-02 -.180E-03 -.108E-02 0.166E+02 0.775E+02 0.295E+02 -.169E+02 -.776E+02 -.299E+02 0.311E+00 0.698E-01 0.288E+00 0.155E-02 -.179E-03 0.108E-02 0.239E+02 -.215E+03 0.972E+02 -.342E+02 0.251E+03 -.117E+03 0.103E+02 -.356E+02 0.195E+02 0.392E-02 -.377E-03 -.496E-03 -.239E+02 -.215E+03 -.972E+02 0.342E+02 0.251E+03 0.117E+03 -.103E+02 -.356E+02 -.195E+02 -.392E-02 -.377E-03 0.496E-03 -.239E+02 0.215E+03 -.972E+02 0.342E+02 -.251E+03 0.117E+03 -.103E+02 0.356E+02 -.195E+02 -.392E-02 0.377E-03 0.496E-03 0.239E+02 0.215E+03 0.972E+02 -.342E+02 -.251E+03 -.117E+03 0.103E+02 0.356E+02 0.195E+02 0.392E-02 0.377E-03 -.496E-03 0.904E+01 0.228E+03 0.110E+03 -.178E+02 -.264E+03 -.131E+03 0.879E+01 0.365E+02 0.215E+02 0.296E-02 0.258E-02 -.184E-03 -.904E+01 0.228E+03 -.110E+03 0.178E+02 -.264E+03 0.131E+03 -.879E+01 0.365E+02 -.215E+02 -.296E-02 0.258E-02 0.183E-03 -.904E+01 -.228E+03 -.110E+03 0.178E+02 0.264E+03 0.131E+03 -.879E+01 -.365E+02 -.215E+02 -.296E-02 -.258E-02 0.184E-03 0.904E+01 -.228E+03 0.110E+03 -.178E+02 0.264E+03 -.131E+03 0.879E+01 -.365E+02 0.215E+02 0.296E-02 -.258E-02 -.183E-03 0.351E+02 0.404E+01 -.232E+03 -.493E+02 -.447E+01 0.273E+03 0.144E+02 0.405E+00 -.413E+02 0.581E-02 -.349E-03 0.167E-02 -.351E+02 0.404E+01 0.232E+03 0.493E+02 -.447E+01 -.273E+03 -.144E+02 0.405E+00 0.413E+02 -.581E-02 -.349E-03 -.167E-02 -.351E+02 -.404E+01 0.232E+03 0.493E+02 0.447E+01 -.273E+03 -.144E+02 -.405E+00 0.413E+02 -.581E-02 0.349E-03 -.167E-02 0.351E+02 -.404E+01 -.232E+03 -.493E+02 0.447E+01 0.273E+03 0.144E+02 -.405E+00 -.413E+02 0.581E-02 0.349E-03 0.167E-02 -.114E+02 -.200E+03 0.108E+03 0.279E+01 0.233E+03 -.126E+03 0.871E+01 -.338E+02 0.181E+02 0.180E-02 0.758E-03 -.612E-03 0.114E+02 -.200E+03 -.108E+03 -.279E+01 0.233E+03 0.126E+03 -.871E+01 -.338E+02 -.181E+02 -.180E-02 0.758E-03 0.612E-03 0.114E+02 0.200E+03 -.108E+03 -.279E+01 -.233E+03 0.126E+03 -.871E+01 0.338E+02 -.181E+02 -.180E-02 -.758E-03 0.612E-03 -.114E+02 0.200E+03 0.108E+03 0.279E+01 -.233E+03 -.126E+03 0.871E+01 0.338E+02 0.181E+02 0.180E-02 -.758E-03 -.612E-03 0.131E+02 0.195E+03 0.105E+03 -.236E+02 -.227E+03 -.122E+03 0.106E+02 0.321E+02 0.171E+02 0.160E-02 -.197E-03 0.167E-02 -.131E+02 0.195E+03 -.105E+03 0.236E+02 -.227E+03 0.122E+03 -.106E+02 0.321E+02 -.171E+02 -.160E-02 -.196E-03 -.167E-02 -.131E+02 -.195E+03 -.105E+03 0.236E+02 0.227E+03 0.122E+03 -.106E+02 -.321E+02 -.171E+02 -.160E-02 0.197E-03 -.167E-02 0.131E+02 -.195E+03 0.105E+03 -.236E+02 0.227E+03 -.122E+03 0.106E+02 -.321E+02 0.171E+02 0.160E-02 0.196E-03 0.167E-02 0.262E+02 0.904E+00 -.221E+03 -.384E+02 -.171E+00 0.260E+03 0.123E+02 -.733E+00 -.393E+02 0.204E-02 0.309E-03 0.659E-03 -.262E+02 0.904E+00 0.221E+03 0.384E+02 -.171E+00 -.260E+03 -.123E+02 -.733E+00 0.393E+02 -.204E-02 0.309E-03 -.658E-03 -.262E+02 -.904E+00 0.221E+03 0.384E+02 0.171E+00 -.260E+03 -.123E+02 0.733E+00 0.393E+02 -.204E-02 -.309E-03 -.659E-03 0.262E+02 -.904E+00 -.221E+03 -.384E+02 0.171E+00 0.260E+03 0.123E+02 0.733E+00 -.393E+02 0.204E-02 -.309E-03 0.658E-03 -.247E+03 -.485E+02 -.111E+02 0.288E+03 0.550E+02 0.149E+02 -.405E+02 -.651E+01 -.375E+01 -.728E-03 0.698E-04 0.304E-02 0.247E+03 -.485E+02 0.111E+02 -.288E+03 0.550E+02 -.149E+02 0.405E+02 -.651E+01 0.375E+01 0.728E-03 0.695E-04 -.304E-02 0.247E+03 0.485E+02 0.111E+02 -.288E+03 -.550E+02 -.149E+02 0.405E+02 0.651E+01 0.375E+01 0.728E-03 -.698E-04 -.304E-02 -.247E+03 0.485E+02 -.111E+02 0.288E+03 -.550E+02 0.149E+02 -.405E+02 0.651E+01 -.375E+01 -.728E-03 -.695E-04 0.304E-02 -.275E+03 0.190E+02 -.778E+00 0.323E+03 -.204E+02 0.129E+01 -.474E+02 0.140E+01 -.531E+00 0.528E-02 0.111E-02 0.646E-03 0.275E+03 0.190E+02 0.778E+00 -.323E+03 -.204E+02 -.129E+01 0.474E+02 0.140E+01 0.531E+00 -.528E-02 0.111E-02 -.646E-03 0.275E+03 -.190E+02 0.778E+00 -.323E+03 0.204E+02 -.129E+01 0.474E+02 -.140E+01 0.531E+00 -.528E-02 -.111E-02 -.646E-03 -.275E+03 -.190E+02 -.778E+00 0.323E+03 0.204E+02 0.129E+01 -.474E+02 -.140E+01 -.531E+00 0.528E-02 -.111E-02 0.646E-03 -.642E+01 -.216E-05 -.117E+03 -.933E+01 0.521E-13 0.850E+02 0.158E+02 0.000E+00 0.322E+02 -.464E-02 -.110E-07 -.267E-02 0.642E+01 0.216E-05 0.117E+03 0.933E+01 0.111E-11 -.850E+02 -.158E+02 0.000E+00 -.322E+02 0.464E-02 0.110E-07 0.267E-02 -.532E+00 0.709E-05 -.102E+03 -.334E+01 -.433E-11 0.693E+02 0.383E+01 0.000E+00 0.329E+02 0.472E-02 0.168E-06 0.126E-02 0.532E+00 -.709E-05 0.102E+03 0.334E+01 -.552E-11 -.693E+02 -.383E+01 0.000E+00 -.329E+02 -.472E-02 -.168E-06 -.126E-02 0.219E+02 0.519E+02 -.119E+00 -.278E+02 -.193E+02 -.894E+01 0.594E+01 -.327E+02 0.908E+01 0.692E-02 0.348E-02 0.493E-02 -.219E+02 0.519E+02 0.119E+00 0.278E+02 -.193E+02 0.894E+01 -.594E+01 -.327E+02 -.908E+01 -.692E-02 0.348E-02 -.493E-02 -.219E+02 -.519E+02 0.119E+00 0.278E+02 0.193E+02 0.894E+01 -.594E+01 0.327E+02 -.908E+01 -.692E-02 -.348E-02 -.493E-02 0.219E+02 -.519E+02 -.119E+00 -.278E+02 0.193E+02 -.894E+01 0.594E+01 0.327E+02 0.908E+01 0.692E-02 -.348E-02 0.493E-02 0.193E+02 -.110E+03 0.137E+03 -.561E+02 0.104E+03 -.153E+03 0.369E+02 0.590E+01 0.159E+02 -.110E-02 -.117E-04 0.600E-02 -.193E+02 -.110E+03 -.137E+03 0.561E+02 0.104E+03 0.153E+03 -.369E+02 0.590E+01 -.159E+02 0.110E-02 -.115E-04 -.600E-02 -.193E+02 0.110E+03 -.137E+03 0.561E+02 -.104E+03 0.153E+03 -.369E+02 -.590E+01 -.159E+02 0.110E-02 0.117E-04 -.600E-02 0.193E+02 0.110E+03 0.137E+03 -.561E+02 -.104E+03 -.153E+03 0.369E+02 -.590E+01 0.159E+02 -.110E-02 0.115E-04 0.600E-02 0.243E+02 0.109E+03 0.964E+02 -.610E+02 -.966E+02 -.973E+02 0.366E+02 -.122E+02 0.899E+00 0.155E-03 0.268E-02 -.428E-02 -.243E+02 0.109E+03 -.964E+02 0.610E+02 -.966E+02 0.973E+02 -.366E+02 -.122E+02 -.899E+00 -.156E-03 0.268E-02 0.428E-02 -.243E+02 -.109E+03 -.964E+02 0.610E+02 0.966E+02 0.973E+02 -.366E+02 0.122E+02 -.899E+00 -.155E-03 -.268E-02 0.428E-02 0.243E+02 -.109E+03 0.964E+02 -.610E+02 0.966E+02 -.973E+02 0.366E+02 0.122E+02 0.899E+00 0.156E-03 -.268E-02 -.428E-02 -.203E+02 0.340E+02 -.269E+02 0.425E+02 -.124E+02 0.394E+02 -.221E+02 -.217E+02 -.125E+02 -.592E-04 -.284E-02 0.105E-02 0.203E+02 0.340E+02 0.269E+02 -.425E+02 -.124E+02 -.394E+02 0.221E+02 -.217E+02 0.125E+02 0.589E-04 -.284E-02 -.105E-02 0.203E+02 -.340E+02 0.269E+02 -.425E+02 0.124E+02 -.394E+02 0.221E+02 0.217E+02 0.125E+02 0.592E-04 0.284E-02 -.105E-02 -.203E+02 -.340E+02 -.269E+02 0.425E+02 0.124E+02 0.394E+02 -.221E+02 0.217E+02 -.125E+02 -.589E-04 0.284E-02 0.105E-02 0.307E+02 0.152E-04 -.513E+02 -.586E+02 0.202E-11 0.283E+02 0.279E+02 0.000E+00 0.229E+02 0.685E-02 0.308E-06 0.231E-02 -.307E+02 -.152E-04 0.513E+02 0.586E+02 -.179E-11 -.283E+02 -.279E+02 0.000E+00 -.229E+02 -.685E-02 -.308E-06 -.231E-02 -.734E+02 -.441E-05 -.337E+02 0.813E+02 -.524E-13 0.349E+02 -.788E+01 0.847E-21 -.120E+01 0.130E-02 -.373E-07 0.274E-03 0.734E+02 0.441E-05 0.337E+02 -.813E+02 0.240E-12 -.349E+02 0.788E+01 -.847E-21 0.120E+01 -.130E-02 0.373E-07 -.274E-03 0.281E+02 -.438E-06 -.935E+02 -.317E+02 0.173E-13 0.101E+03 0.358E+01 0.339E-20 -.763E+01 0.188E-03 0.478E-08 -.109E-03 -.281E+02 0.438E-06 0.935E+02 0.317E+02 0.177E-12 -.101E+03 -.358E+01 -.339E-20 0.763E+01 -.188E-03 -.478E-08 0.109E-03 -.530E+02 -.799E-07 -.373E+02 0.597E+02 -.305E-13 0.402E+02 -.671E+01 0.000E+00 -.286E+01 0.614E-03 0.405E-07 -.131E-03 0.530E+02 0.799E-07 0.373E+02 -.597E+02 -.481E-12 -.402E+02 0.671E+01 0.000E+00 0.286E+01 -.614E-03 -.405E-07 0.131E-03 0.487E+02 0.255E-05 -.875E+02 -.539E+02 -.586E-12 0.942E+02 0.522E+01 0.000E+00 -.660E+01 0.322E-04 0.182E-07 0.122E-04 -.487E+02 -.255E-05 0.875E+02 0.539E+02 -.354E-12 -.942E+02 -.522E+01 0.000E+00 0.660E+01 -.322E-04 -.182E-07 -.122E-04 -.355E+02 0.283E+02 -.484E+02 0.399E+02 -.304E+02 0.536E+02 -.435E+01 0.203E+01 -.517E+01 0.217E-03 0.242E-03 -.114E-03 0.355E+02 0.283E+02 0.484E+02 -.399E+02 -.304E+02 -.536E+02 0.435E+01 0.203E+01 0.517E+01 -.217E-03 0.242E-03 0.114E-03 0.355E+02 -.283E+02 0.484E+02 -.399E+02 0.304E+02 -.536E+02 0.435E+01 -.203E+01 0.517E+01 -.217E-03 -.242E-03 0.114E-03 -.355E+02 -.283E+02 -.484E+02 0.399E+02 0.304E+02 0.536E+02 -.435E+01 -.203E+01 -.517E+01 0.217E-03 -.242E-03 -.114E-03 0.384E+02 0.653E+02 0.220E+02 -.423E+02 -.714E+02 -.241E+02 0.397E+01 0.609E+01 0.211E+01 0.895E-03 0.154E-04 0.121E-03 -.384E+02 0.653E+02 -.220E+02 0.423E+02 -.714E+02 0.241E+02 -.397E+01 0.609E+01 -.211E+01 -.895E-03 0.156E-04 -.121E-03 -.384E+02 -.653E+02 -.220E+02 0.423E+02 0.714E+02 0.241E+02 -.397E+01 -.609E+01 -.211E+01 -.895E-03 -.154E-04 -.121E-03 0.384E+02 -.653E+02 0.220E+02 -.423E+02 0.714E+02 -.241E+02 0.397E+01 -.609E+01 0.211E+01 0.895E-03 -.156E-04 0.121E-03 -.618E+02 -.170E+02 0.479E+02 0.686E+02 0.164E+02 -.519E+02 -.683E+01 0.667E+00 0.402E+01 0.106E-02 0.218E-03 0.257E-03 0.618E+02 -.170E+02 -.479E+02 -.686E+02 0.164E+02 0.519E+02 0.683E+01 0.667E+00 -.402E+01 -.106E-02 0.218E-03 -.257E-03 0.618E+02 0.170E+02 -.479E+02 -.686E+02 -.164E+02 0.519E+02 0.683E+01 -.667E+00 -.402E+01 -.106E-02 -.218E-03 -.257E-03 -.618E+02 0.170E+02 0.479E+02 0.686E+02 -.164E+02 -.519E+02 -.683E+01 -.667E+00 0.402E+01 0.106E-02 -.218E-03 0.257E-03 -.244E+02 -.466E+02 -.244E+02 0.262E+02 0.501E+02 0.311E+02 -.181E+01 -.363E+01 -.671E+01 0.452E-03 0.340E-04 0.332E-03 0.244E+02 -.466E+02 0.244E+02 -.262E+02 0.501E+02 -.311E+02 0.181E+01 -.363E+01 0.671E+01 -.452E-03 0.340E-04 -.332E-03 0.244E+02 0.466E+02 0.244E+02 -.262E+02 -.501E+02 -.311E+02 0.181E+01 0.363E+01 0.671E+01 -.452E-03 -.340E-04 -.332E-03 -.244E+02 0.466E+02 -.244E+02 0.262E+02 -.501E+02 0.311E+02 -.181E+01 0.363E+01 -.671E+01 0.452E-03 -.340E-04 0.332E-03 -.494E+02 0.247E+02 0.647E+02 0.546E+02 -.247E+02 -.712E+02 -.525E+01 -.940E-01 0.651E+01 0.646E-03 0.308E-03 -.103E-03 0.494E+02 0.247E+02 -.647E+02 -.546E+02 -.247E+02 0.712E+02 0.525E+01 -.940E-01 -.651E+01 -.646E-03 0.308E-03 0.103E-03 0.494E+02 -.247E+02 -.647E+02 -.546E+02 0.247E+02 0.712E+02 0.525E+01 0.940E-01 -.651E+01 -.646E-03 -.308E-03 0.103E-03 -.494E+02 -.247E+02 0.647E+02 0.546E+02 0.247E+02 -.712E+02 -.525E+01 0.940E-01 0.651E+01 0.646E-03 -.308E-03 -.103E-03 -.330E+02 0.543E+02 -.237E+02 0.361E+02 -.588E+02 0.296E+02 -.303E+01 0.444E+01 -.598E+01 0.734E-03 0.167E-03 -.187E-03 0.330E+02 0.543E+02 0.237E+02 -.361E+02 -.588E+02 -.296E+02 0.303E+01 0.444E+01 0.598E+01 -.734E-03 0.168E-03 0.187E-03 0.330E+02 -.543E+02 0.237E+02 -.361E+02 0.588E+02 -.296E+02 0.303E+01 -.444E+01 0.598E+01 -.734E-03 -.167E-03 0.187E-03 -.330E+02 -.543E+02 -.237E+02 0.361E+02 0.588E+02 0.296E+02 -.303E+01 -.444E+01 -.598E+01 0.734E-03 -.168E-03 -.187E-03 -.576E+00 0.808E+02 -.350E+01 0.107E+01 -.886E+02 0.296E+01 -.496E+00 0.771E+01 0.530E+00 0.542E-03 -.276E-03 0.127E-03 0.576E+00 0.808E+02 0.350E+01 -.107E+01 -.886E+02 -.296E+01 0.496E+00 0.771E+01 -.530E+00 -.542E-03 -.276E-03 -.127E-03 0.576E+00 -.808E+02 0.350E+01 -.107E+01 0.886E+02 -.296E+01 0.496E+00 -.771E+01 -.530E+00 -.542E-03 0.276E-03 -.127E-03 -.576E+00 -.808E+02 -.350E+01 0.107E+01 0.886E+02 0.296E+01 -.496E+00 -.771E+01 0.530E+00 0.542E-03 0.276E-03 0.127E-03 0.448E+02 -.125E+02 0.219E+02 -.516E+02 0.144E+02 -.257E+02 0.672E+01 -.193E+01 0.381E+01 0.741E-03 0.161E-03 0.186E-03 -.448E+02 -.125E+02 -.219E+02 0.516E+02 0.144E+02 0.257E+02 -.672E+01 -.193E+01 -.381E+01 -.741E-03 0.161E-03 -.186E-03 -.448E+02 0.125E+02 -.219E+02 0.516E+02 -.144E+02 0.257E+02 -.672E+01 0.193E+01 -.381E+01 -.741E-03 -.161E-03 -.186E-03 0.448E+02 0.125E+02 0.219E+02 -.516E+02 -.144E+02 -.257E+02 0.672E+01 0.193E+01 0.381E+01 0.741E-03 -.161E-03 0.186E-03 -.598E+02 0.649E-05 0.149E+02 0.669E+02 0.371E-12 -.173E+02 -.706E+01 -.339E-20 0.237E+01 0.434E-03 0.548E-07 0.788E-05 0.598E+02 -.649E-05 -.149E+02 -.669E+02 -.252E-12 0.173E+02 0.706E+01 0.339E-20 -.237E+01 -.434E-03 -.548E-07 -.788E-05 0.131E+02 0.149E-05 -.797E+02 -.135E+02 0.731E-12 0.879E+02 0.454E+00 -.106E-21 -.814E+01 0.733E-03 0.363E-07 0.453E-03 -.131E+02 -.149E-05 0.797E+02 0.135E+02 0.902E-13 -.879E+02 -.454E+00 0.106E-21 0.814E+01 -.733E-03 -.363E-07 -.453E-03 ----------------------------------------------------------------------------------------------- -.564E-10 -.551E-10 -.168E-09 -.151E-12 0.418E-12 0.142E-12 0.115E-13 -.155E-14 0.888E-14 -.135E-10 0.611E-11 -.491E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39185 0.00000 3.91755 0.007328 0.000000 0.017633 5.50855 0.00000 5.43327 -0.007328 0.000000 -0.017633 2.97883 0.00000 8.71146 0.003637 0.000000 -0.001419 15.92158 0.00000 0.63936 -0.003637 0.000000 0.001419 22.86904 4.96827 7.84681 0.017772 -0.017108 0.011385 15.77809 4.96827 1.43416 -0.017772 -0.017108 -0.011385 5.90473 3.01562 1.46908 -0.017772 0.017108 -0.011385 12.99568 3.01562 7.88174 0.017772 0.017108 0.011385 9.45020 0.00000 4.67541 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51352 3.99195 4.69287 -0.000000 0.000000 0.000000 14.38689 3.99195 4.65795 -0.000000 0.000000 0.000000 19.56124 4.00379 2.25063 -0.001157 0.007507 0.005107 19.08590 4.00379 7.03034 0.001157 0.007507 -0.005107 9.21253 3.98010 7.06526 0.001157 -0.007507 -0.005107 9.68787 3.98010 2.28555 -0.001157 -0.007507 0.005107 21.21324 5.27490 4.77432 -0.105158 -0.021230 0.009368 17.43389 5.27490 4.50665 0.105158 -0.021230 -0.009368 7.56053 2.70899 4.54157 0.105158 0.021230 -0.009368 11.33988 2.70899 4.80925 -0.105158 0.021230 0.009368 16.97139 2.73143 9.24860 0.043866 -0.041846 0.002254 21.67575 2.73143 0.03237 -0.043866 -0.041846 -0.002254 11.80238 5.25246 0.06729 -0.043866 0.041846 -0.002254 7.09802 5.25246 9.28353 0.043866 0.041846 0.002254 3.92138 0.00000 2.51197 -0.025925 0.000000 0.003536 14.97903 0.00000 6.83885 0.025925 0.000000 -0.003536 2.23135 0.00000 5.62589 0.008583 0.000000 0.021177 16.66905 0.00000 3.72493 -0.008583 0.000000 -0.021177 23.27709 6.18705 1.23168 -0.015080 0.001587 -0.002161 15.37004 6.18705 8.04929 0.015080 0.001587 0.002161 5.49668 1.79685 8.08422 0.015080 -0.001587 0.002161 13.40373 1.79685 1.26660 -0.015080 -0.001587 -0.002161 20.35540 3.85943 8.60695 -0.017253 -0.016499 0.009549 18.29174 3.85943 0.67401 0.017253 -0.016499 -0.009549 8.41837 4.12447 0.70894 0.017253 0.016499 -0.009549 10.48203 4.12447 8.64188 -0.017253 0.016499 0.009549 20.79961 4.14444 3.91078 0.045895 0.034355 0.053494 17.84752 4.14444 5.37019 -0.045895 0.034355 -0.053494 7.97416 3.83945 5.40511 -0.045895 -0.034355 -0.053494 10.92625 3.83945 3.94571 0.045895 -0.034355 0.053494 20.63236 5.12445 6.12333 0.026271 -0.015785 -0.051598 18.01477 5.12445 3.15764 -0.026271 -0.015785 0.051598 8.14141 2.85945 3.19257 -0.026271 0.015785 0.051598 10.75900 2.85945 6.15825 0.026271 0.015785 -0.051598 20.76822 6.56855 4.15111 0.014007 0.006962 0.030047 17.87892 6.56855 5.12986 -0.014007 0.006962 -0.030047 8.00555 1.41534 5.16479 -0.014007 -0.006962 -0.030047 10.89485 1.41534 4.18603 0.014007 -0.006962 0.030047 20.31012 1.43867 8.86578 0.015521 0.074662 0.010228 18.33701 1.43867 0.41519 -0.015521 0.074662 -0.010228 8.46365 6.54522 0.45012 -0.015521 -0.074662 -0.010228 10.43676 6.54522 8.90070 0.015521 -0.074662 0.010228 21.14810 2.91575 1.41724 0.011043 -0.009667 -0.070733 17.49903 2.91575 7.86373 -0.011043 -0.009667 0.070733 7.62567 5.06814 7.89865 -0.011043 0.009667 0.070733 11.27474 5.06814 1.45216 0.011043 0.009667 -0.070733 22.69856 5.34765 4.87670 0.046267 -0.004158 0.014457 15.94858 5.34765 4.40427 -0.046267 -0.004158 -0.014457 6.07521 2.63625 4.43919 -0.046267 0.004158 -0.014457 12.82520 2.63625 4.91163 0.046267 0.004158 0.014457 3.39729 2.68323 0.10826 0.051237 -0.016898 0.013475 15.50311 2.68323 9.24255 -0.051237 -0.016898 -0.013475 25.37648 5.30066 9.20763 -0.051237 0.016898 -0.013475 13.27066 5.30066 0.07334 0.051237 0.016898 0.013475 0.74056 0.00000 1.94523 0.079568 0.000000 0.126217 18.15984 0.00000 7.40558 -0.079568 0.000000 -0.126217 9.98209 0.00000 6.62781 -0.033404 0.000000 -0.007232 8.91832 0.00000 2.72301 0.033404 0.000000 0.007232 3.56700 2.73934 6.05062 0.003070 -0.021283 0.002937 15.33341 2.73934 3.30020 -0.003070 -0.021283 -0.002937 25.20677 5.24455 3.26528 -0.003070 0.021283 -0.002937 13.44036 5.24455 6.01569 0.003070 0.021283 0.002937 20.27153 5.80523 1.50972 0.041918 0.027827 0.053100 18.37560 5.80523 7.77125 -0.041918 0.027827 -0.053100 8.50224 2.17866 7.80617 -0.041918 -0.027827 -0.053100 10.39817 2.17866 1.54465 0.041918 -0.027827 0.053100 19.77356 2.23371 6.19667 0.000924 -0.019736 0.011815 18.87357 2.23371 3.08430 -0.000924 -0.019736 -0.011815 9.00021 5.75018 3.11922 -0.000924 0.019736 -0.011815 9.90020 5.75018 6.23160 0.000924 0.019736 0.011815 3.62475 2.99907 3.14701 0.004908 -0.021191 0.015945 15.27566 2.99907 6.20381 -0.004908 -0.021191 -0.015945 25.14902 4.98483 6.16889 -0.004908 0.021191 -0.015945 13.49811 4.98483 3.11208 0.004908 0.021191 0.015945 12.20669 0.00000 7.94334 0.036380 0.000000 -0.022013 6.69372 0.00000 1.40747 -0.036380 0.000000 0.022013 1.71181 0.00000 2.10771 -0.024891 0.000000 -0.051112 17.18860 0.00000 7.24311 0.024891 0.000000 0.051112 0.33703 0.00000 2.83052 -0.079255 0.000000 -0.056767 18.56337 0.00000 6.52030 0.079255 0.000000 0.056767 10.89567 0.00000 7.03431 -0.021683 0.000000 0.039929 8.00473 0.00000 2.31651 0.021683 0.000000 -0.039929 9.38234 0.00000 7.39284 0.034887 0.000000 -0.021259 9.51806 0.00000 1.95798 -0.034887 0.000000 0.021259 4.18347 2.42828 6.78168 0.029035 0.017385 0.016423 14.71694 2.42828 2.56914 -0.029035 0.017385 -0.016423 24.59030 5.55561 2.53421 -0.029035 -0.017385 -0.016423 14.05683 5.55561 6.74676 0.029035 -0.017385 0.016423 3.05949 1.92782 5.78311 0.022504 0.028706 0.014338 15.84091 1.92782 3.56771 -0.022504 0.028706 -0.014338 25.71428 6.05607 3.53279 -0.022504 -0.028706 -0.014338 12.93286 6.05607 5.74818 0.022504 -0.028706 0.014338 21.13068 5.72544 1.03092 -0.030166 -0.000455 0.028111 17.51645 5.72544 8.25005 0.030166 -0.000455 -0.028111 7.64309 2.25845 8.28497 0.030166 0.000455 -0.028111 11.25732 2.25845 1.06585 -0.030166 0.000455 0.028111 20.52120 6.25900 2.35265 -0.011595 -0.029442 -0.010210 18.12593 6.25900 6.92832 0.011595 -0.029442 0.010210 8.25257 1.72489 6.96325 0.011595 0.029442 0.010210 10.64784 1.72489 2.38757 -0.011595 0.029442 -0.010210 20.40535 2.23810 5.45292 -0.034214 0.011818 0.012954 18.24178 2.23810 3.82805 0.034214 0.011818 -0.012954 8.36842 5.74579 3.86297 0.034214 -0.011818 -0.012954 10.53199 5.74579 5.48785 -0.034214 -0.011818 0.012954 20.16797 1.68933 6.91672 -0.004955 0.024160 -0.048158 18.47916 1.68933 2.36425 0.004955 0.024160 0.048158 8.60580 6.29457 2.39917 0.004955 -0.024160 0.048158 10.29461 6.29457 6.95165 -0.004955 -0.024160 -0.048158 3.68039 2.01407 3.07386 0.021054 -0.017867 -0.003475 15.22002 2.01407 6.27696 -0.021054 -0.017867 0.003475 25.09338 5.96983 6.24203 -0.021054 0.017867 0.003475 13.55375 5.96983 3.03894 0.021054 0.017867 -0.003475 22.53632 3.22588 2.60249 -0.050242 0.000352 -0.006470 16.11082 3.22588 6.67848 0.050242 0.000352 0.006470 6.23745 4.75801 6.71341 0.050242 -0.000352 0.006470 12.66295 4.75801 2.63741 -0.050242 -0.000352 -0.006470 13.15705 0.00000 7.65454 0.023951 0.000000 -0.005664 5.74335 0.00000 1.69628 -0.023951 0.000000 0.005664 12.17707 0.00000 8.92356 0.023846 0.000000 0.041508 6.72334 0.00000 0.42726 -0.023846 0.000000 -0.041508 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1596531404 eV energy without entropy= -689.1596531404 energy(sigma->0) = -689.15965314 d Force = 0.1791032E-02[ 0.289E-03, 0.329E-02] d Energy = 0.1760970E-02 0.301E-04 d Force = 0.1367533E+01[ 0.136E+01, 0.137E+01] d Ewald =-0.1522602E+01 0.289E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2945890E-02 (-0.9821074E-02) number of electron 559.9999905 magnetization augmentation part 35.1028417 magnetization free energy = -0.676399447868E+03 energy without entropy= -0.676399447868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1668793E-03 (-0.2332665E-03) number of electron 559.9999905 magnetization augmentation part 35.1001353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0233 1.0233 free energy = -0.676399614747E+03 energy without entropy= -0.676399614747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1654968E-04 (-0.5574915E-05) number of electron 559.9999905 magnetization augmentation part 35.0994918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4236 1.0763 1.7710 free energy = -0.676399598197E+03 energy without entropy= -0.676399598197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) : 0.3969086E-05 (-0.2751646E-05) number of electron 559.9999905 magnetization augmentation part 35.0994918 magnetization free energy = -0.676399594228E+03 energy without entropy= -0.676399594228E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2191 2 -35.2191 3 -34.9128 4 -34.9128 5 -34.8006 6 -34.8006 7 -34.8006 8 -34.8006 9 -38.8462 10 -38.9721 11 -38.8288 12 -38.8288 13 -38.8163 14 -38.8163 15 -38.8163 16 -38.8163 17 -94.9863 18 -94.9863 19 -94.9863 20 -94.9863 21 -94.6981 22 -94.6981 23 -94.6981 24 -94.6981 25 -93.7283 26 -93.7283 27 -93.2107 28 -93.2107 29 -93.0490 30 -93.0490 31 -93.0490 32 -93.0490 33 -74.2881 34 -74.2881 35 -74.2881 36 -74.2881 37 -74.5009 38 -74.5009 39 -74.5009 40 -74.5009 41 -74.4621 42 -74.4621 43 -74.4621 44 -74.4621 45 -74.6531 46 -74.6531 47 -74.6531 48 -74.6531 49 -74.4330 50 -74.4330 51 -74.4330 52 -74.4330 53 -74.3584 54 -74.3584 55 -74.3584 56 -74.3584 57 -74.5845 58 -74.5845 59 -74.5845 60 -74.5845 61 -74.0279 62 -74.0279 63 -74.0279 64 -74.0279 65 -75.0187 66 -75.0187 67 -74.6393 68 -74.6393 69 -74.9152 70 -74.9153 71 -74.9152 72 -74.9153 73 -74.7370 74 -74.7370 75 -74.7370 76 -74.7370 77 -75.1673 78 -75.1673 79 -75.1673 80 -75.1673 81 -74.9683 82 -74.9683 83 -74.9683 84 -74.9683 85 -74.9293 86 -74.9293 87 -38.5175 88 -38.5175 89 -38.8969 90 -38.8969 91 -37.7897 92 -37.7897 93 -38.7431 94 -38.7431 95 -38.0677 96 -38.0677 97 -38.0677 98 -38.0677 99 -38.3664 100 -38.3664 101 -38.3664 102 -38.3664 103 -38.1750 104 -38.1750 105 -38.1750 106 -38.1750 107 -38.3213 108 -38.3212 109 -38.3213 110 -38.3212 111 -38.8766 112 -38.8765 113 -38.8766 114 -38.8765 115 -38.6430 116 -38.6431 117 -38.6430 118 -38.6431 119 -38.4642 120 -38.4642 121 -38.4642 122 -38.4642 123 -38.2810 124 -38.2810 125 -38.2810 126 -38.2810 127 -38.4141 128 -38.4141 129 -38.5810 130 -38.5810 E-fermi : -0.0116 XC(G=0): -8.6822 alpha+bet : -7.9342 Fermi energy: -0.0115839846 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9451 2.00000 2 -27.9451 2.00000 3 -27.6546 2.00000 4 -27.6546 2.00000 5 -27.5381 2.00000 6 -27.5380 2.00000 7 -27.5325 2.00000 8 -27.5324 2.00000 9 -23.4335 2.00000 10 -23.4239 2.00000 11 -23.3650 2.00000 12 -23.3618 2.00000 13 -23.1208 2.00000 14 -23.1152 2.00000 15 -23.0604 2.00000 16 -23.0556 2.00000 17 -19.9243 2.00000 18 -19.8799 2.00000 19 -19.8791 2.00000 20 -19.8307 2.00000 21 -19.7816 2.00000 22 -19.7587 2.00000 23 -19.7477 2.00000 24 -19.7468 2.00000 25 -19.6747 2.00000 26 -19.6618 2.00000 27 -19.6605 2.00000 28 -19.6491 2.00000 29 -19.5532 2.00000 30 -19.5441 2.00000 31 -19.5358 2.00000 32 -19.5324 2.00000 33 -19.5272 2.00000 34 -19.5159 2.00000 35 -19.4878 2.00000 36 -19.4792 2.00000 37 -19.2765 2.00000 38 -19.2432 2.00000 39 -19.1972 2.00000 40 -19.1951 2.00000 41 -19.1920 2.00000 42 -19.1738 2.00000 43 -19.1618 2.00000 44 -19.1590 2.00000 45 -19.1589 2.00000 46 -19.1412 2.00000 47 -19.0962 2.00000 48 -19.0769 2.00000 49 -19.0712 2.00000 50 -19.0296 2.00000 51 -18.9641 2.00000 52 -18.9266 2.00000 53 -18.9264 2.00000 54 -18.9195 2.00000 55 -18.8845 2.00000 56 -18.8701 2.00000 57 -18.8694 2.00000 58 -18.8661 2.00000 59 -18.8302 2.00000 60 -18.8061 2.00000 61 -18.7718 2.00000 62 -18.7449 2.00000 63 -13.3966 2.00000 64 -13.3950 2.00000 65 -12.8331 2.00000 66 -12.8264 2.00000 67 -12.7941 2.00000 68 -12.7902 2.00000 69 -12.6854 2.00000 70 -12.6828 2.00000 71 -11.4634 2.00000 72 -11.4633 2.00000 73 -11.4507 2.00000 74 -11.4483 2.00000 75 -11.4188 2.00000 76 -11.4188 2.00000 77 -11.1920 2.00000 78 -11.1890 2.00000 79 -11.1653 2.00000 80 -11.1602 2.00000 81 -11.1524 2.00000 82 -11.1521 2.00000 83 -11.1185 2.00000 84 -11.1089 2.00000 85 -11.0915 2.00000 86 -11.0850 2.00000 87 -11.0568 2.00000 88 -11.0540 2.00000 89 -11.0379 2.00000 90 -11.0319 2.00000 91 -11.0305 2.00000 92 -11.0292 2.00000 93 -11.0188 2.00000 94 -11.0167 2.00000 95 -9.4531 2.00000 96 -9.2789 2.00000 97 -9.2512 2.00000 98 -9.0765 2.00000 99 -9.0749 2.00000 100 -8.8291 2.00000 101 -8.8260 2.00000 102 -8.6733 2.00000 103 -7.9865 2.00000 104 -7.8257 2.00000 105 -7.8028 2.00000 106 -7.7035 2.00000 107 -7.6843 2.00000 108 -7.6661 2.00000 109 -7.6378 2.00000 110 -7.6033 2.00000 111 -7.5920 2.00000 112 -7.4907 2.00000 113 -7.4843 2.00000 114 -7.4384 2.00000 115 -7.4070 2.00000 116 -7.3991 2.00000 117 -7.3770 2.00000 118 -7.3455 2.00000 119 -7.2935 2.00000 120 -7.2779 2.00000 121 -7.2572 2.00000 122 -7.1967 2.00000 123 -7.1682 2.00000 124 -7.0524 2.00000 125 -7.0102 2.00000 126 -6.9686 2.00000 127 -6.9605 2.00000 128 -6.8639 2.00000 129 -6.7703 2.00000 130 -6.7392 2.00000 131 -6.6486 2.00000 132 -6.6438 2.00000 133 -6.6210 2.00000 134 -6.5795 2.00000 135 -6.5545 2.00000 136 -6.4908 2.00000 137 -6.3716 2.00000 138 -6.3538 2.00000 139 -6.3460 2.00000 140 -6.2251 2.00000 141 -6.2176 2.00000 142 -6.1958 2.00000 143 -6.0798 2.00000 144 -6.0717 2.00000 145 -5.9372 2.00000 146 -5.9366 2.00000 147 -5.7423 2.00000 148 -5.7015 2.00000 149 -5.3405 2.00000 150 -5.2982 2.00000 151 -5.1721 2.00000 152 -5.1469 2.00000 153 -4.9411 2.00000 154 -4.8833 2.00000 155 -4.8759 2.00000 156 -4.8331 2.00000 157 -4.8020 2.00000 158 -4.6619 2.00000 159 -4.5727 2.00000 160 -4.5642 2.00000 161 -4.5386 2.00000 162 -4.4514 2.00000 163 -4.4337 2.00000 164 -4.3797 2.00000 165 -4.3227 2.00000 166 -4.2965 2.00000 167 -4.1268 2.00000 168 -4.1109 2.00000 169 -3.7961 2.00000 170 -3.7449 2.00000 171 -3.7262 2.00000 172 -3.6683 2.00000 173 -3.6317 2.00000 174 -3.5903 2.00000 175 -3.5227 2.00000 176 -3.4960 2.00000 177 -3.4465 2.00000 178 -3.4455 2.00000 179 -3.4022 2.00000 180 -3.3462 2.00000 181 -3.2678 2.00000 182 -3.2461 2.00000 183 -3.2419 2.00000 184 -3.2397 2.00000 185 -3.1901 2.00000 186 -3.1712 2.00000 187 -3.1552 2.00000 188 -3.1241 2.00000 189 -3.1193 2.00000 190 -3.0912 2.00000 191 -3.0394 2.00000 192 -2.9859 2.00000 193 -2.9643 2.00000 194 -2.9474 2.00000 195 -2.9053 2.00000 196 -2.8464 2.00000 197 -2.8333 2.00000 198 -2.8190 2.00000 199 -2.8153 2.00000 200 -2.7432 2.00000 201 -2.7420 2.00000 202 -2.6646 2.00000 203 -2.5873 2.00000 204 -2.5748 2.00000 205 -2.5570 2.00000 206 -2.5373 2.00000 207 -2.5198 2.00000 208 -2.4928 2.00000 209 -2.4056 2.00000 210 -2.3845 2.00000 211 -2.3216 2.00000 212 -2.2736 2.00000 213 -2.2513 2.00000 214 -2.2264 2.00000 215 -2.1914 2.00000 216 -2.1644 2.00000 217 -2.1281 2.00000 218 -2.1254 2.00000 219 -2.0327 2.00000 220 -2.0084 2.00000 221 -1.9769 2.00000 222 -1.9620 2.00000 223 -1.8912 2.00000 224 -1.7875 2.00000 225 -1.7718 2.00000 226 -1.7514 2.00000 227 -1.7306 2.00000 228 -1.7089 2.00000 229 -1.5874 2.00000 230 -1.5801 2.00000 231 -1.5226 2.00000 232 -1.5218 2.00000 233 -1.4835 2.00000 234 -1.4762 2.00000 235 -1.3864 2.00000 236 -1.3710 2.00000 237 -1.3010 2.00000 238 -1.2686 2.00000 239 -1.2441 2.00000 240 -1.1973 2.00000 241 -1.1880 2.00000 242 -1.1655 2.00000 243 -1.1595 2.00000 244 -1.1513 2.00000 245 -1.1267 2.00000 246 -1.0797 2.00000 247 -1.0781 2.00000 248 -1.0494 2.00000 249 -1.0335 2.00000 250 -1.0268 2.00000 251 -1.0215 2.00000 252 -0.9670 2.00000 253 -0.9470 2.00000 254 -0.9465 2.00000 255 -0.9370 2.00000 256 -0.9059 2.00000 257 -0.8956 2.00000 258 -0.8813 2.00000 259 -0.8755 2.00000 260 -0.8703 2.00000 261 -0.8382 2.00000 262 -0.8319 2.00000 263 -0.8178 2.00000 264 -0.8061 2.00000 265 -0.7927 2.00000 266 -0.7755 2.00000 267 -0.7407 2.00000 268 -0.7217 2.00000 269 -0.7107 2.00000 270 -0.6958 2.00000 271 -0.6450 2.00000 272 -0.6342 2.00000 273 -0.6310 2.00000 274 -0.6214 2.00000 275 -0.5660 2.00000 276 -0.5500 2.00000 277 -0.5451 2.00000 278 -0.5376 2.00000 279 -0.3410 2.00000 280 -0.3275 2.00000 281 4.6659 0.00000 282 5.7908 0.00000 283 6.0067 0.00000 284 6.3322 0.00000 285 6.4334 0.00000 286 6.6056 0.00000 287 6.6506 0.00000 288 6.7169 0.00000 289 6.8626 0.00000 290 6.9360 0.00000 291 7.0660 0.00000 292 7.1096 0.00000 293 7.1389 0.00000 294 7.2229 0.00000 295 7.3035 0.00000 296 7.3281 0.00000 297 7.3718 0.00000 298 7.4661 0.00000 299 7.5656 0.00000 300 7.6556 0.00000 301 7.6869 0.00000 302 7.6909 0.00000 303 7.7552 0.00000 304 7.7670 0.00000 305 7.7980 0.00000 306 7.8340 0.00000 307 7.8571 0.00000 308 7.9082 0.00000 309 7.9234 0.00000 310 8.0100 0.00000 311 8.0395 0.00000 312 8.0578 0.00000 313 8.0951 0.00000 314 8.0960 0.00000 315 8.1584 0.00000 316 8.1591 0.00000 317 8.1826 0.00000 318 8.1958 0.00000 319 8.2208 0.00000 320 8.2678 0.00000 321 8.2712 0.00000 322 8.2858 0.00000 323 8.3388 0.00000 324 8.4290 0.00000 325 8.4464 0.00000 326 8.4549 0.00000 327 8.5067 0.00000 328 8.5152 0.00000 329 8.5449 0.00000 330 8.6329 0.00000 331 8.6784 0.00000 332 8.6791 0.00000 333 8.7130 0.00000 334 8.7181 0.00000 335 8.7258 0.00000 336 8.7795 0.00000 337 8.7903 0.00000 338 8.8230 0.00000 339 8.9238 0.00000 340 8.9341 0.00000 341 8.9475 0.00000 342 8.9816 0.00000 343 9.0111 0.00000 344 9.0191 0.00000 345 9.0269 0.00000 346 9.0395 0.00000 347 9.1376 0.00000 348 9.1632 0.00000 349 9.1918 0.00000 350 9.2158 0.00000 351 9.2424 0.00000 352 9.3099 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9451 2.00000 2 -27.9451 2.00000 3 -27.6546 2.00000 4 -27.6546 2.00000 5 -27.5380 2.00000 6 -27.5380 2.00000 7 -27.5325 2.00000 8 -27.5325 2.00000 9 -23.4327 2.00000 10 -23.4248 2.00000 11 -23.3659 2.00000 12 -23.3610 2.00000 13 -23.1213 2.00000 14 -23.1147 2.00000 15 -23.0599 2.00000 16 -23.0562 2.00000 17 -19.9242 2.00000 18 -19.8795 2.00000 19 -19.8790 2.00000 20 -19.8326 2.00000 21 -19.7785 2.00000 22 -19.7574 2.00000 23 -19.7503 2.00000 24 -19.7472 2.00000 25 -19.6752 2.00000 26 -19.6619 2.00000 27 -19.6609 2.00000 28 -19.6489 2.00000 29 -19.5545 2.00000 30 -19.5453 2.00000 31 -19.5350 2.00000 32 -19.5315 2.00000 33 -19.5244 2.00000 34 -19.5182 2.00000 35 -19.4834 2.00000 36 -19.4829 2.00000 37 -19.2741 2.00000 38 -19.2450 2.00000 39 -19.1996 2.00000 40 -19.1966 2.00000 41 -19.1928 2.00000 42 -19.1741 2.00000 43 -19.1622 2.00000 44 -19.1592 2.00000 45 -19.1566 2.00000 46 -19.1420 2.00000 47 -19.0916 2.00000 48 -19.0763 2.00000 49 -19.0679 2.00000 50 -19.0351 2.00000 51 -18.9631 2.00000 52 -18.9277 2.00000 53 -18.9263 2.00000 54 -18.9198 2.00000 55 -18.8851 2.00000 56 -18.8691 2.00000 57 -18.8688 2.00000 58 -18.8665 2.00000 59 -18.8300 2.00000 60 -18.8062 2.00000 61 -18.7720 2.00000 62 -18.7449 2.00000 63 -13.3958 2.00000 64 -13.3958 2.00000 65 -12.8302 2.00000 66 -12.8295 2.00000 67 -12.7923 2.00000 68 -12.7918 2.00000 69 -12.6842 2.00000 70 -12.6837 2.00000 71 -11.4637 2.00000 72 -11.4633 2.00000 73 -11.4499 2.00000 74 -11.4490 2.00000 75 -11.4188 2.00000 76 -11.4187 2.00000 77 -11.1906 2.00000 78 -11.1905 2.00000 79 -11.1643 2.00000 80 -11.1639 2.00000 81 -11.1513 2.00000 82 -11.1508 2.00000 83 -11.1144 2.00000 84 -11.1143 2.00000 85 -11.0876 2.00000 86 -11.0876 2.00000 87 -11.0554 2.00000 88 -11.0553 2.00000 89 -11.0356 2.00000 90 -11.0352 2.00000 91 -11.0298 2.00000 92 -11.0296 2.00000 93 -11.0176 2.00000 94 -11.0176 2.00000 95 -9.4412 2.00000 96 -9.3095 2.00000 97 -9.2358 2.00000 98 -9.1129 2.00000 99 -9.0104 2.00000 100 -8.8838 2.00000 101 -8.7905 2.00000 102 -8.6810 2.00000 103 -7.9741 2.00000 104 -7.8579 2.00000 105 -7.8039 2.00000 106 -7.6845 2.00000 107 -7.6789 2.00000 108 -7.6611 2.00000 109 -7.6321 2.00000 110 -7.6286 2.00000 111 -7.5513 2.00000 112 -7.5508 2.00000 113 -7.4284 2.00000 114 -7.4211 2.00000 115 -7.4018 2.00000 116 -7.3955 2.00000 117 -7.3837 2.00000 118 -7.3729 2.00000 119 -7.2892 2.00000 120 -7.2853 2.00000 121 -7.2462 2.00000 122 -7.2070 2.00000 123 -7.1370 2.00000 124 -7.0674 2.00000 125 -7.0100 2.00000 126 -7.0012 2.00000 127 -6.9634 2.00000 128 -6.9224 2.00000 129 -6.7365 2.00000 130 -6.7013 2.00000 131 -6.6841 2.00000 132 -6.6441 2.00000 133 -6.5883 2.00000 134 -6.5721 2.00000 135 -6.5361 2.00000 136 -6.4911 2.00000 137 -6.4148 2.00000 138 -6.3648 2.00000 139 -6.3162 2.00000 140 -6.2379 2.00000 141 -6.2126 2.00000 142 -6.1976 2.00000 143 -6.0753 2.00000 144 -6.0735 2.00000 145 -5.9447 2.00000 146 -5.9271 2.00000 147 -5.7333 2.00000 148 -5.7110 2.00000 149 -5.3282 2.00000 150 -5.3064 2.00000 151 -5.1933 2.00000 152 -5.1421 2.00000 153 -4.9197 2.00000 154 -4.9030 2.00000 155 -4.8665 2.00000 156 -4.8197 2.00000 157 -4.7594 2.00000 158 -4.7191 2.00000 159 -4.5648 2.00000 160 -4.5611 2.00000 161 -4.4994 2.00000 162 -4.4766 2.00000 163 -4.4209 2.00000 164 -4.4029 2.00000 165 -4.3170 2.00000 166 -4.3154 2.00000 167 -4.1364 2.00000 168 -4.1064 2.00000 169 -3.8076 2.00000 170 -3.7583 2.00000 171 -3.7061 2.00000 172 -3.6670 2.00000 173 -3.6183 2.00000 174 -3.5905 2.00000 175 -3.5500 2.00000 176 -3.4970 2.00000 177 -3.4640 2.00000 178 -3.4415 2.00000 179 -3.3869 2.00000 180 -3.3702 2.00000 181 -3.2542 2.00000 182 -3.2528 2.00000 183 -3.2286 2.00000 184 -3.2163 2.00000 185 -3.1716 2.00000 186 -3.1591 2.00000 187 -3.1578 2.00000 188 -3.1512 2.00000 189 -3.1161 2.00000 190 -3.0888 2.00000 191 -3.0441 2.00000 192 -2.9665 2.00000 193 -2.9647 2.00000 194 -2.9309 2.00000 195 -2.9104 2.00000 196 -2.8915 2.00000 197 -2.8603 2.00000 198 -2.8269 2.00000 199 -2.7977 2.00000 200 -2.7376 2.00000 201 -2.6914 2.00000 202 -2.6809 2.00000 203 -2.5834 2.00000 204 -2.5642 2.00000 205 -2.5502 2.00000 206 -2.5447 2.00000 207 -2.5128 2.00000 208 -2.4985 2.00000 209 -2.4160 2.00000 210 -2.3827 2.00000 211 -2.3030 2.00000 212 -2.3026 2.00000 213 -2.2262 2.00000 214 -2.2161 2.00000 215 -2.1922 2.00000 216 -2.1657 2.00000 217 -2.1296 2.00000 218 -2.1125 2.00000 219 -2.0983 2.00000 220 -1.9962 2.00000 221 -1.9829 2.00000 222 -1.9520 2.00000 223 -1.8719 2.00000 224 -1.7843 2.00000 225 -1.7838 2.00000 226 -1.7553 2.00000 227 -1.7304 2.00000 228 -1.7197 2.00000 229 -1.5820 2.00000 230 -1.5813 2.00000 231 -1.5160 2.00000 232 -1.5113 2.00000 233 -1.4947 2.00000 234 -1.4442 2.00000 235 -1.3913 2.00000 236 -1.3799 2.00000 237 -1.3074 2.00000 238 -1.2608 2.00000 239 -1.2602 2.00000 240 -1.1902 2.00000 241 -1.1836 2.00000 242 -1.1645 2.00000 243 -1.1564 2.00000 244 -1.1372 2.00000 245 -1.1278 2.00000 246 -1.0926 2.00000 247 -1.0854 2.00000 248 -1.0759 2.00000 249 -1.0256 2.00000 250 -1.0093 2.00000 251 -0.9989 2.00000 252 -0.9859 2.00000 253 -0.9815 2.00000 254 -0.9574 2.00000 255 -0.9210 2.00000 256 -0.9130 2.00000 257 -0.8981 2.00000 258 -0.8845 2.00000 259 -0.8759 2.00000 260 -0.8522 2.00000 261 -0.8461 2.00000 262 -0.8207 2.00000 263 -0.7974 2.00000 264 -0.7780 2.00000 265 -0.7677 2.00000 266 -0.7671 2.00000 267 -0.7639 2.00000 268 -0.7556 2.00000 269 -0.7094 2.00000 270 -0.7072 2.00000 271 -0.6729 2.00000 272 -0.6381 2.00000 273 -0.6380 2.00000 274 -0.6118 2.00000 275 -0.5698 2.00000 276 -0.5597 2.00000 277 -0.5499 2.00000 278 -0.4909 2.00000 279 -0.3489 2.00000 280 -0.3385 2.00000 281 5.0280 0.00000 282 5.1763 0.00000 283 6.1056 0.00000 284 6.2108 0.00000 285 6.4599 0.00000 286 6.6435 0.00000 287 6.6565 0.00000 288 6.7575 0.00000 289 6.9157 0.00000 290 7.0120 0.00000 291 7.1135 0.00000 292 7.2033 0.00000 293 7.2714 0.00000 294 7.3128 0.00000 295 7.3255 0.00000 296 7.3452 0.00000 297 7.3914 0.00000 298 7.5125 0.00000 299 7.5553 0.00000 300 7.5789 0.00000 301 7.6401 0.00000 302 7.6441 0.00000 303 7.7220 0.00000 304 7.7551 0.00000 305 7.7876 0.00000 306 7.7997 0.00000 307 7.8853 0.00000 308 7.9285 0.00000 309 7.9350 0.00000 310 7.9517 0.00000 311 7.9685 0.00000 312 8.0166 0.00000 313 8.0601 0.00000 314 8.0605 0.00000 315 8.0895 0.00000 316 8.1201 0.00000 317 8.1558 0.00000 318 8.2141 0.00000 319 8.2272 0.00000 320 8.2665 0.00000 321 8.3259 0.00000 322 8.3492 0.00000 323 8.3800 0.00000 324 8.4185 0.00000 325 8.4460 0.00000 326 8.4748 0.00000 327 8.4953 0.00000 328 8.5163 0.00000 329 8.5552 0.00000 330 8.5578 0.00000 331 8.5677 0.00000 332 8.6540 0.00000 333 8.6557 0.00000 334 8.7033 0.00000 335 8.7384 0.00000 336 8.7975 0.00000 337 8.8048 0.00000 338 8.8557 0.00000 339 8.8761 0.00000 340 8.9458 0.00000 341 8.9494 0.00000 342 8.9990 0.00000 343 9.0120 0.00000 344 9.0466 0.00000 345 9.0498 0.00000 346 9.0502 0.00000 347 9.1435 0.00000 348 9.1761 0.00000 349 9.1977 0.00000 350 9.2215 0.00000 351 9.2431 0.00000 352 9.2537 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9451 2.00000 2 -27.9451 2.00000 3 -27.6546 2.00000 4 -27.6546 2.00000 5 -27.5381 2.00000 6 -27.5380 2.00000 7 -27.5325 2.00000 8 -27.5324 2.00000 9 -23.4319 2.00000 10 -23.4256 2.00000 11 -23.3668 2.00000 12 -23.3601 2.00000 13 -23.1218 2.00000 14 -23.1142 2.00000 15 -23.0594 2.00000 16 -23.0568 2.00000 17 -19.9248 2.00000 18 -19.8793 2.00000 19 -19.8787 2.00000 20 -19.8315 2.00000 21 -19.7754 2.00000 22 -19.7585 2.00000 23 -19.7510 2.00000 24 -19.7497 2.00000 25 -19.6762 2.00000 26 -19.6637 2.00000 27 -19.6599 2.00000 28 -19.6480 2.00000 29 -19.5547 2.00000 30 -19.5467 2.00000 31 -19.5352 2.00000 32 -19.5278 2.00000 33 -19.5235 2.00000 34 -19.5211 2.00000 35 -19.4832 2.00000 36 -19.4829 2.00000 37 -19.2711 2.00000 38 -19.2465 2.00000 39 -19.2048 2.00000 40 -19.2000 2.00000 41 -19.1893 2.00000 42 -19.1745 2.00000 43 -19.1636 2.00000 44 -19.1569 2.00000 45 -19.1564 2.00000 46 -19.1428 2.00000 47 -19.0819 2.00000 48 -19.0800 2.00000 49 -19.0635 2.00000 50 -19.0421 2.00000 51 -18.9641 2.00000 52 -18.9275 2.00000 53 -18.9258 2.00000 54 -18.9203 2.00000 55 -18.8857 2.00000 56 -18.8684 2.00000 57 -18.8675 2.00000 58 -18.8672 2.00000 59 -18.8299 2.00000 60 -18.8063 2.00000 61 -18.7723 2.00000 62 -18.7448 2.00000 63 -13.3966 2.00000 64 -13.3950 2.00000 65 -12.8331 2.00000 66 -12.8265 2.00000 67 -12.7938 2.00000 68 -12.7902 2.00000 69 -12.6857 2.00000 70 -12.6822 2.00000 71 -11.4640 2.00000 72 -11.4631 2.00000 73 -11.4498 2.00000 74 -11.4491 2.00000 75 -11.4189 2.00000 76 -11.4186 2.00000 77 -11.1918 2.00000 78 -11.1892 2.00000 79 -11.1649 2.00000 80 -11.1612 2.00000 81 -11.1534 2.00000 82 -11.1516 2.00000 83 -11.1189 2.00000 84 -11.1084 2.00000 85 -11.0911 2.00000 86 -11.0860 2.00000 87 -11.0571 2.00000 88 -11.0536 2.00000 89 -11.0383 2.00000 90 -11.0313 2.00000 91 -11.0301 2.00000 92 -11.0300 2.00000 93 -11.0188 2.00000 94 -11.0167 2.00000 95 -9.4524 2.00000 96 -9.2737 2.00000 97 -9.2422 2.00000 98 -9.0919 2.00000 99 -9.0484 2.00000 100 -8.8657 2.00000 101 -8.8597 2.00000 102 -8.6245 2.00000 103 -7.9788 2.00000 104 -7.8414 2.00000 105 -7.8101 2.00000 106 -7.7136 2.00000 107 -7.6748 2.00000 108 -7.6628 2.00000 109 -7.6344 2.00000 110 -7.6172 2.00000 111 -7.6059 2.00000 112 -7.4668 2.00000 113 -7.4349 2.00000 114 -7.4267 2.00000 115 -7.4246 2.00000 116 -7.3928 2.00000 117 -7.3696 2.00000 118 -7.3495 2.00000 119 -7.2888 2.00000 120 -7.2682 2.00000 121 -7.2448 2.00000 122 -7.2410 2.00000 123 -7.1818 2.00000 124 -7.0690 2.00000 125 -7.0032 2.00000 126 -6.9720 2.00000 127 -6.9635 2.00000 128 -6.8778 2.00000 129 -6.8072 2.00000 130 -6.7488 2.00000 131 -6.6351 2.00000 132 -6.6190 2.00000 133 -6.6030 2.00000 134 -6.5553 2.00000 135 -6.5254 2.00000 136 -6.5028 2.00000 137 -6.4193 2.00000 138 -6.3623 2.00000 139 -6.3345 2.00000 140 -6.2273 2.00000 141 -6.2126 2.00000 142 -6.1911 2.00000 143 -6.0844 2.00000 144 -6.0678 2.00000 145 -5.9545 2.00000 146 -5.9147 2.00000 147 -5.7244 2.00000 148 -5.7207 2.00000 149 -5.3542 2.00000 150 -5.2585 2.00000 151 -5.2181 2.00000 152 -5.1373 2.00000 153 -4.9351 2.00000 154 -4.9170 2.00000 155 -4.8307 2.00000 156 -4.8199 2.00000 157 -4.7715 2.00000 158 -4.6747 2.00000 159 -4.6240 2.00000 160 -4.5503 2.00000 161 -4.4895 2.00000 162 -4.4685 2.00000 163 -4.4536 2.00000 164 -4.3694 2.00000 165 -4.3294 2.00000 166 -4.3203 2.00000 167 -4.1436 2.00000 168 -4.1010 2.00000 169 -3.8237 2.00000 170 -3.7351 2.00000 171 -3.7266 2.00000 172 -3.6620 2.00000 173 -3.6129 2.00000 174 -3.6125 2.00000 175 -3.4987 2.00000 176 -3.4980 2.00000 177 -3.4954 2.00000 178 -3.4003 2.00000 179 -3.3986 2.00000 180 -3.3890 2.00000 181 -3.2865 2.00000 182 -3.2568 2.00000 183 -3.2216 2.00000 184 -3.2205 2.00000 185 -3.1860 2.00000 186 -3.1528 2.00000 187 -3.1442 2.00000 188 -3.1351 2.00000 189 -3.0963 2.00000 190 -3.0899 2.00000 191 -3.0483 2.00000 192 -2.9950 2.00000 193 -2.9802 2.00000 194 -2.9244 2.00000 195 -2.8920 2.00000 196 -2.8742 2.00000 197 -2.8631 2.00000 198 -2.8180 2.00000 199 -2.7742 2.00000 200 -2.7370 2.00000 201 -2.7074 2.00000 202 -2.6579 2.00000 203 -2.5806 2.00000 204 -2.5758 2.00000 205 -2.5569 2.00000 206 -2.5428 2.00000 207 -2.5361 2.00000 208 -2.4816 2.00000 209 -2.4262 2.00000 210 -2.3828 2.00000 211 -2.3268 2.00000 212 -2.2725 2.00000 213 -2.2225 2.00000 214 -2.1979 2.00000 215 -2.1976 2.00000 216 -2.1747 2.00000 217 -2.1685 2.00000 218 -2.1096 2.00000 219 -2.0197 2.00000 220 -2.0163 2.00000 221 -1.9738 2.00000 222 -1.9654 2.00000 223 -1.8953 2.00000 224 -1.7895 2.00000 225 -1.7821 2.00000 226 -1.7646 2.00000 227 -1.7531 2.00000 228 -1.7094 2.00000 229 -1.5833 2.00000 230 -1.5677 2.00000 231 -1.5126 2.00000 232 -1.5050 2.00000 233 -1.5034 2.00000 234 -1.4377 2.00000 235 -1.3923 2.00000 236 -1.3740 2.00000 237 -1.3093 2.00000 238 -1.2600 2.00000 239 -1.2559 2.00000 240 -1.2255 2.00000 241 -1.1965 2.00000 242 -1.1732 2.00000 243 -1.1484 2.00000 244 -1.1480 2.00000 245 -1.1126 2.00000 246 -1.1033 2.00000 247 -1.0543 2.00000 248 -1.0464 2.00000 249 -1.0327 2.00000 250 -1.0299 2.00000 251 -0.9975 2.00000 252 -0.9882 2.00000 253 -0.9712 2.00000 254 -0.9363 2.00000 255 -0.9331 2.00000 256 -0.8996 2.00000 257 -0.8969 2.00000 258 -0.8849 2.00000 259 -0.8840 2.00000 260 -0.8689 2.00000 261 -0.8517 2.00000 262 -0.8361 2.00000 263 -0.8144 2.00000 264 -0.7903 2.00000 265 -0.7841 2.00000 266 -0.7588 2.00000 267 -0.7460 2.00000 268 -0.7215 2.00000 269 -0.7020 2.00000 270 -0.6944 2.00000 271 -0.6714 2.00000 272 -0.6555 2.00000 273 -0.6415 2.00000 274 -0.6109 2.00000 275 -0.5824 2.00000 276 -0.5602 2.00000 277 -0.5527 2.00000 278 -0.4903 2.00000 279 -0.3449 2.00000 280 -0.3326 2.00000 281 5.2182 0.00000 282 5.4025 0.00000 283 5.4344 0.00000 284 6.0072 0.00000 285 6.5894 0.00000 286 6.6560 0.00000 287 6.8763 0.00000 288 6.9196 0.00000 289 6.9855 0.00000 290 7.0767 0.00000 291 7.1406 0.00000 292 7.1466 0.00000 293 7.3019 0.00000 294 7.3413 0.00000 295 7.3675 0.00000 296 7.3877 0.00000 297 7.3938 0.00000 298 7.4231 0.00000 299 7.4397 0.00000 300 7.5321 0.00000 301 7.6090 0.00000 302 7.7155 0.00000 303 7.7448 0.00000 304 7.7907 0.00000 305 7.8214 0.00000 306 7.8452 0.00000 307 7.8774 0.00000 308 7.8872 0.00000 309 7.8986 0.00000 310 7.9763 0.00000 311 7.9971 0.00000 312 8.0084 0.00000 313 8.0488 0.00000 314 8.0676 0.00000 315 8.0949 0.00000 316 8.0959 0.00000 317 8.1486 0.00000 318 8.1573 0.00000 319 8.1814 0.00000 320 8.2645 0.00000 321 8.2682 0.00000 322 8.2983 0.00000 323 8.3882 0.00000 324 8.4210 0.00000 325 8.4256 0.00000 326 8.4884 0.00000 327 8.5148 0.00000 328 8.5370 0.00000 329 8.5508 0.00000 330 8.5888 0.00000 331 8.6654 0.00000 332 8.7010 0.00000 333 8.7103 0.00000 334 8.7429 0.00000 335 8.7572 0.00000 336 8.7685 0.00000 337 8.7889 0.00000 338 8.7969 0.00000 339 8.8063 0.00000 340 8.8470 0.00000 341 8.9022 0.00000 342 8.9381 0.00000 343 8.9589 0.00000 344 9.0242 0.00000 345 9.0586 0.00000 346 9.0678 0.00000 347 9.0816 0.00000 348 9.1551 0.00000 349 9.1794 0.00000 350 9.1832 0.00000 351 9.2432 0.00000 352 9.2488 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9451 2.00000 2 -27.9451 2.00000 3 -27.6546 2.00000 4 -27.6546 2.00000 5 -27.5381 2.00000 6 -27.5380 2.00000 7 -27.5325 2.00000 8 -27.5324 2.00000 9 -23.4331 2.00000 10 -23.4236 2.00000 11 -23.3648 2.00000 12 -23.3617 2.00000 13 -23.1212 2.00000 14 -23.1155 2.00000 15 -23.0605 2.00000 16 -23.0558 2.00000 17 -19.9331 2.00000 18 -19.8929 2.00000 19 -19.8734 2.00000 20 -19.8189 2.00000 21 -19.7739 2.00000 22 -19.7681 2.00000 23 -19.7431 2.00000 24 -19.7427 2.00000 25 -19.6744 2.00000 26 -19.6575 2.00000 27 -19.6570 2.00000 28 -19.6534 2.00000 29 -19.5645 2.00000 30 -19.5601 2.00000 31 -19.5343 2.00000 32 -19.5286 2.00000 33 -19.5281 2.00000 34 -19.4934 2.00000 35 -19.4874 2.00000 36 -19.4819 2.00000 37 -19.2713 2.00000 38 -19.2427 2.00000 39 -19.1972 2.00000 40 -19.1954 2.00000 41 -19.1889 2.00000 42 -19.1741 2.00000 43 -19.1644 2.00000 44 -19.1604 2.00000 45 -19.1497 2.00000 46 -19.1384 2.00000 47 -19.0915 2.00000 48 -19.0842 2.00000 49 -19.0717 2.00000 50 -19.0344 2.00000 51 -18.9621 2.00000 52 -18.9301 2.00000 53 -18.9273 2.00000 54 -18.9230 2.00000 55 -18.8848 2.00000 56 -18.8716 2.00000 57 -18.8705 2.00000 58 -18.8692 2.00000 59 -18.8293 2.00000 60 -18.8050 2.00000 61 -18.7717 2.00000 62 -18.7450 2.00000 63 -13.3992 2.00000 64 -13.3986 2.00000 65 -12.8335 2.00000 66 -12.8278 2.00000 67 -12.7852 2.00000 68 -12.7836 2.00000 69 -12.6860 2.00000 70 -12.6815 2.00000 71 -11.4646 2.00000 72 -11.4639 2.00000 73 -11.4507 2.00000 74 -11.4486 2.00000 75 -11.4230 2.00000 76 -11.4224 2.00000 77 -11.1914 2.00000 78 -11.1887 2.00000 79 -11.1658 2.00000 80 -11.1604 2.00000 81 -11.1520 2.00000 82 -11.1520 2.00000 83 -11.1201 2.00000 84 -11.1095 2.00000 85 -11.0913 2.00000 86 -11.0849 2.00000 87 -11.0570 2.00000 88 -11.0534 2.00000 89 -11.0370 2.00000 90 -11.0320 2.00000 91 -11.0309 2.00000 92 -11.0306 2.00000 93 -11.0192 2.00000 94 -11.0159 2.00000 95 -9.4088 2.00000 96 -9.2180 2.00000 97 -9.2046 2.00000 98 -9.1115 2.00000 99 -9.0211 2.00000 100 -8.9063 2.00000 101 -8.8989 2.00000 102 -8.7379 2.00000 103 -7.9459 2.00000 104 -7.8817 2.00000 105 -7.8628 2.00000 106 -7.6992 2.00000 107 -7.6937 2.00000 108 -7.6710 2.00000 109 -7.6211 2.00000 110 -7.6029 2.00000 111 -7.5753 2.00000 112 -7.4999 2.00000 113 -7.4581 2.00000 114 -7.4554 2.00000 115 -7.4256 2.00000 116 -7.3985 2.00000 117 -7.3511 2.00000 118 -7.3434 2.00000 119 -7.2984 2.00000 120 -7.2818 2.00000 121 -7.2489 2.00000 122 -7.1609 2.00000 123 -7.1570 2.00000 124 -7.0945 2.00000 125 -7.0443 2.00000 126 -6.9290 2.00000 127 -6.8906 2.00000 128 -6.8816 2.00000 129 -6.7412 2.00000 130 -6.7288 2.00000 131 -6.6939 2.00000 132 -6.6448 2.00000 133 -6.5691 2.00000 134 -6.5611 2.00000 135 -6.5333 2.00000 136 -6.4887 2.00000 137 -6.3726 2.00000 138 -6.3292 2.00000 139 -6.2943 2.00000 140 -6.2683 2.00000 141 -6.2632 2.00000 142 -6.1510 2.00000 143 -6.1349 2.00000 144 -6.1225 2.00000 145 -5.9418 2.00000 146 -5.9275 2.00000 147 -5.7360 2.00000 148 -5.6994 2.00000 149 -5.3472 2.00000 150 -5.2695 2.00000 151 -5.1522 2.00000 152 -5.1287 2.00000 153 -4.9754 2.00000 154 -4.9009 2.00000 155 -4.8327 2.00000 156 -4.8289 2.00000 157 -4.8106 2.00000 158 -4.6575 2.00000 159 -4.5948 2.00000 160 -4.5614 2.00000 161 -4.5233 2.00000 162 -4.5030 2.00000 163 -4.4394 2.00000 164 -4.3600 2.00000 165 -4.2979 2.00000 166 -4.2600 2.00000 167 -4.2161 2.00000 168 -4.1959 2.00000 169 -3.8010 2.00000 170 -3.7847 2.00000 171 -3.7550 2.00000 172 -3.6222 2.00000 173 -3.5883 2.00000 174 -3.5510 2.00000 175 -3.4683 2.00000 176 -3.4302 2.00000 177 -3.4009 2.00000 178 -3.3396 2.00000 179 -3.3368 2.00000 180 -3.3126 2.00000 181 -3.3087 2.00000 182 -3.2416 2.00000 183 -3.2053 2.00000 184 -3.1995 2.00000 185 -3.1749 2.00000 186 -3.1663 2.00000 187 -3.1473 2.00000 188 -3.1354 2.00000 189 -3.1059 2.00000 190 -3.0908 2.00000 191 -3.0644 2.00000 192 -3.0498 2.00000 193 -3.0069 2.00000 194 -2.9598 2.00000 195 -2.9310 2.00000 196 -2.9014 2.00000 197 -2.8946 2.00000 198 -2.8552 2.00000 199 -2.7950 2.00000 200 -2.7758 2.00000 201 -2.7223 2.00000 202 -2.6503 2.00000 203 -2.6299 2.00000 204 -2.6099 2.00000 205 -2.6096 2.00000 206 -2.5981 2.00000 207 -2.5377 2.00000 208 -2.5231 2.00000 209 -2.4013 2.00000 210 -2.3881 2.00000 211 -2.2973 2.00000 212 -2.2443 2.00000 213 -2.2432 2.00000 214 -2.2110 2.00000 215 -2.1874 2.00000 216 -2.1857 2.00000 217 -2.1349 2.00000 218 -2.0382 2.00000 219 -2.0061 2.00000 220 -1.9718 2.00000 221 -1.9435 2.00000 222 -1.9349 2.00000 223 -1.8621 2.00000 224 -1.7859 2.00000 225 -1.7702 2.00000 226 -1.7610 2.00000 227 -1.7449 2.00000 228 -1.7349 2.00000 229 -1.5565 2.00000 230 -1.5552 2.00000 231 -1.5140 2.00000 232 -1.5109 2.00000 233 -1.4995 2.00000 234 -1.4608 2.00000 235 -1.4136 2.00000 236 -1.3935 2.00000 237 -1.3020 2.00000 238 -1.2887 2.00000 239 -1.2576 2.00000 240 -1.1930 2.00000 241 -1.1738 2.00000 242 -1.1531 2.00000 243 -1.1513 2.00000 244 -1.1438 2.00000 245 -1.1323 2.00000 246 -1.0964 2.00000 247 -1.0656 2.00000 248 -1.0410 2.00000 249 -1.0385 2.00000 250 -1.0333 2.00000 251 -0.9885 2.00000 252 -0.9533 2.00000 253 -0.9523 2.00000 254 -0.9446 2.00000 255 -0.9316 2.00000 256 -0.9081 2.00000 257 -0.8983 2.00000 258 -0.8982 2.00000 259 -0.8830 2.00000 260 -0.8728 2.00000 261 -0.8697 2.00000 262 -0.8491 2.00000 263 -0.8312 2.00000 264 -0.8136 2.00000 265 -0.7980 2.00000 266 -0.7724 2.00000 267 -0.7485 2.00000 268 -0.7480 2.00000 269 -0.7215 2.00000 270 -0.7073 2.00000 271 -0.7000 2.00000 272 -0.6455 2.00000 273 -0.6414 2.00000 274 -0.6273 2.00000 275 -0.5675 2.00000 276 -0.5655 2.00000 277 -0.5431 2.00000 278 -0.5405 2.00000 279 -0.3445 2.00000 280 -0.3194 2.00000 281 5.2577 0.00000 282 5.4518 0.00000 283 6.2338 0.00000 284 6.2512 0.00000 285 6.3417 0.00000 286 6.4461 0.00000 287 6.6398 0.00000 288 6.7946 0.00000 289 6.8107 0.00000 290 6.8759 0.00000 291 7.0252 0.00000 292 7.0821 0.00000 293 7.1148 0.00000 294 7.1455 0.00000 295 7.2846 0.00000 296 7.3126 0.00000 297 7.3185 0.00000 298 7.3424 0.00000 299 7.3735 0.00000 300 7.6129 0.00000 301 7.6159 0.00000 302 7.6305 0.00000 303 7.7294 0.00000 304 7.7601 0.00000 305 7.7777 0.00000 306 7.8389 0.00000 307 7.8787 0.00000 308 7.9536 0.00000 309 7.9585 0.00000 310 8.0329 0.00000 311 8.0624 0.00000 312 8.0627 0.00000 313 8.0687 0.00000 314 8.0959 0.00000 315 8.1206 0.00000 316 8.1997 0.00000 317 8.2443 0.00000 318 8.2484 0.00000 319 8.2685 0.00000 320 8.2876 0.00000 321 8.3514 0.00000 322 8.4105 0.00000 323 8.4261 0.00000 324 8.4450 0.00000 325 8.4854 0.00000 326 8.4891 0.00000 327 8.5378 0.00000 328 8.5797 0.00000 329 8.5943 0.00000 330 8.6045 0.00000 331 8.6094 0.00000 332 8.7679 0.00000 333 8.7745 0.00000 334 8.7958 0.00000 335 8.7971 0.00000 336 8.8132 0.00000 337 8.8465 0.00000 338 8.8889 0.00000 339 8.8923 0.00000 340 8.9135 0.00000 341 8.9282 0.00000 342 8.9666 0.00000 343 8.9704 0.00000 344 8.9878 0.00000 345 9.0721 0.00000 346 9.1051 0.00000 347 9.1149 0.00000 348 9.1274 0.00000 349 9.1293 0.00000 350 9.1317 0.00000 351 9.2320 0.00000 352 9.2729 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9451 2.00000 2 -27.9451 2.00000 3 -27.6546 2.00000 4 -27.6546 2.00000 5 -27.5380 2.00000 6 -27.5380 2.00000 7 -27.5325 2.00000 8 -27.5325 2.00000 9 -23.4324 2.00000 10 -23.4244 2.00000 11 -23.3658 2.00000 12 -23.3608 2.00000 13 -23.1217 2.00000 14 -23.1151 2.00000 15 -23.0601 2.00000 16 -23.0563 2.00000 17 -19.9328 2.00000 18 -19.8935 2.00000 19 -19.8735 2.00000 20 -19.8194 2.00000 21 -19.7711 2.00000 22 -19.7664 2.00000 23 -19.7457 2.00000 24 -19.7453 2.00000 25 -19.6682 2.00000 26 -19.6602 2.00000 27 -19.6572 2.00000 28 -19.6567 2.00000 29 -19.5669 2.00000 30 -19.5576 2.00000 31 -19.5367 2.00000 32 -19.5289 2.00000 33 -19.5246 2.00000 34 -19.4991 2.00000 35 -19.4848 2.00000 36 -19.4802 2.00000 37 -19.2685 2.00000 38 -19.2447 2.00000 39 -19.1998 2.00000 40 -19.1939 2.00000 41 -19.1916 2.00000 42 -19.1742 2.00000 43 -19.1629 2.00000 44 -19.1626 2.00000 45 -19.1503 2.00000 46 -19.1385 2.00000 47 -19.0884 2.00000 48 -19.0758 2.00000 49 -19.0735 2.00000 50 -19.0403 2.00000 51 -18.9632 2.00000 52 -18.9301 2.00000 53 -18.9265 2.00000 54 -18.9235 2.00000 55 -18.8855 2.00000 56 -18.8722 2.00000 57 -18.8702 2.00000 58 -18.8680 2.00000 59 -18.8292 2.00000 60 -18.8053 2.00000 61 -18.7719 2.00000 62 -18.7451 2.00000 63 -13.3990 2.00000 64 -13.3987 2.00000 65 -12.8308 2.00000 66 -12.8307 2.00000 67 -12.7845 2.00000 68 -12.7842 2.00000 69 -12.6837 2.00000 70 -12.6835 2.00000 71 -11.4646 2.00000 72 -11.4642 2.00000 73 -11.4501 2.00000 74 -11.4493 2.00000 75 -11.4228 2.00000 76 -11.4225 2.00000 77 -11.1902 2.00000 78 -11.1901 2.00000 79 -11.1646 2.00000 80 -11.1641 2.00000 81 -11.1512 2.00000 82 -11.1507 2.00000 83 -11.1154 2.00000 84 -11.1153 2.00000 85 -11.0876 2.00000 86 -11.0876 2.00000 87 -11.0552 2.00000 88 -11.0551 2.00000 89 -11.0350 2.00000 90 -11.0347 2.00000 91 -11.0307 2.00000 92 -11.0306 2.00000 93 -11.0174 2.00000 94 -11.0173 2.00000 95 -9.4086 2.00000 96 -9.2177 2.00000 97 -9.2029 2.00000 98 -9.1055 2.00000 99 -9.0227 2.00000 100 -8.9154 2.00000 101 -8.8999 2.00000 102 -8.7341 2.00000 103 -7.9448 2.00000 104 -7.8849 2.00000 105 -7.8605 2.00000 106 -7.7025 2.00000 107 -7.7008 2.00000 108 -7.6442 2.00000 109 -7.6271 2.00000 110 -7.6040 2.00000 111 -7.5716 2.00000 112 -7.5566 2.00000 113 -7.4644 2.00000 114 -7.4185 2.00000 115 -7.3977 2.00000 116 -7.3845 2.00000 117 -7.3668 2.00000 118 -7.3498 2.00000 119 -7.2862 2.00000 120 -7.2782 2.00000 121 -7.2488 2.00000 122 -7.1732 2.00000 123 -7.1637 2.00000 124 -7.0938 2.00000 125 -7.0515 2.00000 126 -6.9229 2.00000 127 -6.8889 2.00000 128 -6.8794 2.00000 129 -6.7543 2.00000 130 -6.7170 2.00000 131 -6.6986 2.00000 132 -6.6690 2.00000 133 -6.5687 2.00000 134 -6.5462 2.00000 135 -6.5246 2.00000 136 -6.5144 2.00000 137 -6.3559 2.00000 138 -6.2995 2.00000 139 -6.2930 2.00000 140 -6.2876 2.00000 141 -6.2605 2.00000 142 -6.1461 2.00000 143 -6.1381 2.00000 144 -6.1344 2.00000 145 -5.9397 2.00000 146 -5.9284 2.00000 147 -5.7257 2.00000 148 -5.7104 2.00000 149 -5.3220 2.00000 150 -5.2799 2.00000 151 -5.1558 2.00000 152 -5.1495 2.00000 153 -4.9375 2.00000 154 -4.9298 2.00000 155 -4.8560 2.00000 156 -4.8269 2.00000 157 -4.7437 2.00000 158 -4.7212 2.00000 159 -4.5605 2.00000 160 -4.5372 2.00000 161 -4.5364 2.00000 162 -4.5121 2.00000 163 -4.4198 2.00000 164 -4.4080 2.00000 165 -4.2946 2.00000 166 -4.2682 2.00000 167 -4.2212 2.00000 168 -4.1910 2.00000 169 -3.8095 2.00000 170 -3.7867 2.00000 171 -3.7436 2.00000 172 -3.6069 2.00000 173 -3.5766 2.00000 174 -3.5742 2.00000 175 -3.4821 2.00000 176 -3.4147 2.00000 177 -3.3771 2.00000 178 -3.3424 2.00000 179 -3.3332 2.00000 180 -3.3318 2.00000 181 -3.3194 2.00000 182 -3.2250 2.00000 183 -3.2158 2.00000 184 -3.2111 2.00000 185 -3.1796 2.00000 186 -3.1657 2.00000 187 -3.1531 2.00000 188 -3.1143 2.00000 189 -3.1020 2.00000 190 -3.0865 2.00000 191 -3.0664 2.00000 192 -3.0316 2.00000 193 -3.0209 2.00000 194 -2.9417 2.00000 195 -2.9245 2.00000 196 -2.9094 2.00000 197 -2.8786 2.00000 198 -2.8412 2.00000 199 -2.7862 2.00000 200 -2.7783 2.00000 201 -2.7212 2.00000 202 -2.7145 2.00000 203 -2.6328 2.00000 204 -2.6268 2.00000 205 -2.6003 2.00000 206 -2.5750 2.00000 207 -2.5404 2.00000 208 -2.5345 2.00000 209 -2.3942 2.00000 210 -2.3627 2.00000 211 -2.2826 2.00000 212 -2.2657 2.00000 213 -2.2273 2.00000 214 -2.2273 2.00000 215 -2.1852 2.00000 216 -2.1674 2.00000 217 -2.1555 2.00000 218 -2.0520 2.00000 219 -2.0149 2.00000 220 -1.9693 2.00000 221 -1.9496 2.00000 222 -1.9159 2.00000 223 -1.8692 2.00000 224 -1.7823 2.00000 225 -1.7753 2.00000 226 -1.7624 2.00000 227 -1.7571 2.00000 228 -1.7448 2.00000 229 -1.5576 2.00000 230 -1.5504 2.00000 231 -1.5212 2.00000 232 -1.5047 2.00000 233 -1.4719 2.00000 234 -1.4621 2.00000 235 -1.4181 2.00000 236 -1.3857 2.00000 237 -1.3069 2.00000 238 -1.2981 2.00000 239 -1.2556 2.00000 240 -1.1945 2.00000 241 -1.1684 2.00000 242 -1.1598 2.00000 243 -1.1492 2.00000 244 -1.1478 2.00000 245 -1.1174 2.00000 246 -1.1049 2.00000 247 -1.0801 2.00000 248 -1.0364 2.00000 249 -1.0247 2.00000 250 -1.0032 2.00000 251 -1.0027 2.00000 252 -0.9803 2.00000 253 -0.9645 2.00000 254 -0.9584 2.00000 255 -0.9487 2.00000 256 -0.9183 2.00000 257 -0.8904 2.00000 258 -0.8782 2.00000 259 -0.8723 2.00000 260 -0.8605 2.00000 261 -0.8536 2.00000 262 -0.8267 2.00000 263 -0.8112 2.00000 264 -0.8015 2.00000 265 -0.7974 2.00000 266 -0.7855 2.00000 267 -0.7702 2.00000 268 -0.7653 2.00000 269 -0.7154 2.00000 270 -0.7042 2.00000 271 -0.6895 2.00000 272 -0.6731 2.00000 273 -0.6354 2.00000 274 -0.6314 2.00000 275 -0.6020 2.00000 276 -0.5661 2.00000 277 -0.5566 2.00000 278 -0.4857 2.00000 279 -0.3448 2.00000 280 -0.3362 2.00000 281 5.4286 0.00000 282 5.6775 0.00000 283 5.8151 0.00000 284 5.8923 0.00000 285 6.4087 0.00000 286 6.4939 0.00000 287 6.6237 0.00000 288 6.7748 0.00000 289 6.7911 0.00000 290 6.9119 0.00000 291 7.0880 0.00000 292 7.1000 0.00000 293 7.1972 0.00000 294 7.2631 0.00000 295 7.3202 0.00000 296 7.3375 0.00000 297 7.3673 0.00000 298 7.4647 0.00000 299 7.5266 0.00000 300 7.5292 0.00000 301 7.5911 0.00000 302 7.6293 0.00000 303 7.6487 0.00000 304 7.7771 0.00000 305 7.8250 0.00000 306 7.8416 0.00000 307 7.9155 0.00000 308 7.9173 0.00000 309 7.9354 0.00000 310 7.9669 0.00000 311 8.0340 0.00000 312 8.0509 0.00000 313 8.0652 0.00000 314 8.1117 0.00000 315 8.1403 0.00000 316 8.1892 0.00000 317 8.2181 0.00000 318 8.2290 0.00000 319 8.2570 0.00000 320 8.2650 0.00000 321 8.3794 0.00000 322 8.3947 0.00000 323 8.4065 0.00000 324 8.4412 0.00000 325 8.4926 0.00000 326 8.5009 0.00000 327 8.5122 0.00000 328 8.5424 0.00000 329 8.5709 0.00000 330 8.5905 0.00000 331 8.6477 0.00000 332 8.6499 0.00000 333 8.6660 0.00000 334 8.7265 0.00000 335 8.7738 0.00000 336 8.8068 0.00000 337 8.8088 0.00000 338 8.8298 0.00000 339 8.8719 0.00000 340 8.9213 0.00000 341 8.9376 0.00000 342 9.0002 0.00000 343 9.0619 0.00000 344 9.0788 0.00000 345 9.1001 0.00000 346 9.1245 0.00000 347 9.1512 0.00000 348 9.1760 0.00000 349 9.1831 0.00000 350 9.1972 0.00000 351 9.2149 0.00000 352 9.3013 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9451 2.00000 2 -27.9451 2.00000 3 -27.6546 2.00000 4 -27.6546 2.00000 5 -27.5381 2.00000 6 -27.5380 2.00000 7 -27.5325 2.00000 8 -27.5324 2.00000 9 -23.4316 2.00000 10 -23.4252 2.00000 11 -23.3667 2.00000 12 -23.3599 2.00000 13 -23.1222 2.00000 14 -23.1145 2.00000 15 -23.0596 2.00000 16 -23.0569 2.00000 17 -19.9332 2.00000 18 -19.8929 2.00000 19 -19.8741 2.00000 20 -19.8172 2.00000 21 -19.7682 2.00000 22 -19.7678 2.00000 23 -19.7513 2.00000 24 -19.7447 2.00000 25 -19.6614 2.00000 26 -19.6612 2.00000 27 -19.6608 2.00000 28 -19.6573 2.00000 29 -19.5664 2.00000 30 -19.5585 2.00000 31 -19.5389 2.00000 32 -19.5249 2.00000 33 -19.5245 2.00000 34 -19.5036 2.00000 35 -19.4854 2.00000 36 -19.4771 2.00000 37 -19.2654 2.00000 38 -19.2460 2.00000 39 -19.2048 2.00000 40 -19.1957 2.00000 41 -19.1893 2.00000 42 -19.1742 2.00000 43 -19.1644 2.00000 44 -19.1612 2.00000 45 -19.1516 2.00000 46 -19.1386 2.00000 47 -19.0786 2.00000 48 -19.0778 2.00000 49 -19.0718 2.00000 50 -19.0450 2.00000 51 -18.9629 2.00000 52 -18.9302 2.00000 53 -18.9275 2.00000 54 -18.9239 2.00000 55 -18.8862 2.00000 56 -18.8727 2.00000 57 -18.8688 2.00000 58 -18.8675 2.00000 59 -18.8289 2.00000 60 -18.8056 2.00000 61 -18.7721 2.00000 62 -18.7451 2.00000 63 -13.3995 2.00000 64 -13.3983 2.00000 65 -12.8332 2.00000 66 -12.8282 2.00000 67 -12.7858 2.00000 68 -12.7827 2.00000 69 -12.6859 2.00000 70 -12.6813 2.00000 71 -11.4646 2.00000 72 -11.4644 2.00000 73 -11.4515 2.00000 74 -11.4478 2.00000 75 -11.4228 2.00000 76 -11.4226 2.00000 77 -11.1914 2.00000 78 -11.1887 2.00000 79 -11.1654 2.00000 80 -11.1614 2.00000 81 -11.1529 2.00000 82 -11.1516 2.00000 83 -11.1206 2.00000 84 -11.1089 2.00000 85 -11.0909 2.00000 86 -11.0859 2.00000 87 -11.0575 2.00000 88 -11.0528 2.00000 89 -11.0373 2.00000 90 -11.0316 2.00000 91 -11.0315 2.00000 92 -11.0303 2.00000 93 -11.0193 2.00000 94 -11.0157 2.00000 95 -9.4083 2.00000 96 -9.2165 2.00000 97 -9.2008 2.00000 98 -9.0975 2.00000 99 -9.0303 2.00000 100 -8.9158 2.00000 101 -8.9075 2.00000 102 -8.7296 2.00000 103 -7.9462 2.00000 104 -7.8845 2.00000 105 -7.8590 2.00000 106 -7.7142 2.00000 107 -7.6865 2.00000 108 -7.6476 2.00000 109 -7.6318 2.00000 110 -7.6094 2.00000 111 -7.5980 2.00000 112 -7.5006 2.00000 113 -7.4613 2.00000 114 -7.4513 2.00000 115 -7.4139 2.00000 116 -7.3824 2.00000 117 -7.3403 2.00000 118 -7.3217 2.00000 119 -7.2935 2.00000 120 -7.2708 2.00000 121 -7.2607 2.00000 122 -7.1962 2.00000 123 -7.1620 2.00000 124 -7.1048 2.00000 125 -7.0410 2.00000 126 -6.9149 2.00000 127 -6.8838 2.00000 128 -6.8658 2.00000 129 -6.7624 2.00000 130 -6.7492 2.00000 131 -6.6887 2.00000 132 -6.6240 2.00000 133 -6.6075 2.00000 134 -6.6041 2.00000 135 -6.5136 2.00000 136 -6.4812 2.00000 137 -6.3299 2.00000 138 -6.2977 2.00000 139 -6.2966 2.00000 140 -6.2901 2.00000 141 -6.2598 2.00000 142 -6.1696 2.00000 143 -6.1353 2.00000 144 -6.1210 2.00000 145 -5.9539 2.00000 146 -5.9112 2.00000 147 -5.7233 2.00000 148 -5.7188 2.00000 149 -5.3314 2.00000 150 -5.2235 2.00000 151 -5.1968 2.00000 152 -5.1458 2.00000 153 -4.9511 2.00000 154 -4.9264 2.00000 155 -4.8642 2.00000 156 -4.8126 2.00000 157 -4.7941 2.00000 158 -4.6537 2.00000 159 -4.5790 2.00000 160 -4.5259 2.00000 161 -4.5233 2.00000 162 -4.5218 2.00000 163 -4.4575 2.00000 164 -4.3985 2.00000 165 -4.2892 2.00000 166 -4.2753 2.00000 167 -4.2210 2.00000 168 -4.1957 2.00000 169 -3.8020 2.00000 170 -3.7861 2.00000 171 -3.7580 2.00000 172 -3.6032 2.00000 173 -3.5987 2.00000 174 -3.5414 2.00000 175 -3.4630 2.00000 176 -3.3994 2.00000 177 -3.3718 2.00000 178 -3.3690 2.00000 179 -3.3319 2.00000 180 -3.3262 2.00000 181 -3.3054 2.00000 182 -3.2595 2.00000 183 -3.2255 2.00000 184 -3.2039 2.00000 185 -3.1633 2.00000 186 -3.1526 2.00000 187 -3.1478 2.00000 188 -3.1224 2.00000 189 -3.0940 2.00000 190 -3.0817 2.00000 191 -3.0680 2.00000 192 -3.0334 2.00000 193 -3.0106 2.00000 194 -2.9563 2.00000 195 -2.9428 2.00000 196 -2.9372 2.00000 197 -2.8768 2.00000 198 -2.8151 2.00000 199 -2.8015 2.00000 200 -2.7669 2.00000 201 -2.7144 2.00000 202 -2.6975 2.00000 203 -2.6326 2.00000 204 -2.6263 2.00000 205 -2.6100 2.00000 206 -2.5604 2.00000 207 -2.5362 2.00000 208 -2.5282 2.00000 209 -2.4315 2.00000 210 -2.3491 2.00000 211 -2.2801 2.00000 212 -2.2551 2.00000 213 -2.2421 2.00000 214 -2.2196 2.00000 215 -2.1872 2.00000 216 -2.1629 2.00000 217 -2.1562 2.00000 218 -2.0625 2.00000 219 -2.0031 2.00000 220 -1.9766 2.00000 221 -1.9529 2.00000 222 -1.9250 2.00000 223 -1.8714 2.00000 224 -1.7854 2.00000 225 -1.7742 2.00000 226 -1.7713 2.00000 227 -1.7670 2.00000 228 -1.7448 2.00000 229 -1.5490 2.00000 230 -1.5489 2.00000 231 -1.5251 2.00000 232 -1.5021 2.00000 233 -1.4610 2.00000 234 -1.4572 2.00000 235 -1.4086 2.00000 236 -1.3844 2.00000 237 -1.3052 2.00000 238 -1.2884 2.00000 239 -1.2460 2.00000 240 -1.2268 2.00000 241 -1.1913 2.00000 242 -1.1846 2.00000 243 -1.1563 2.00000 244 -1.1418 2.00000 245 -1.1229 2.00000 246 -1.1209 2.00000 247 -1.0520 2.00000 248 -1.0519 2.00000 249 -1.0215 2.00000 250 -1.0009 2.00000 251 -0.9969 2.00000 252 -0.9596 2.00000 253 -0.9477 2.00000 254 -0.9262 2.00000 255 -0.9232 2.00000 256 -0.9085 2.00000 257 -0.9008 2.00000 258 -0.9003 2.00000 259 -0.8806 2.00000 260 -0.8608 2.00000 261 -0.8579 2.00000 262 -0.8355 2.00000 263 -0.8331 2.00000 264 -0.8067 2.00000 265 -0.7995 2.00000 266 -0.7842 2.00000 267 -0.7571 2.00000 268 -0.7359 2.00000 269 -0.7177 2.00000 270 -0.7128 2.00000 271 -0.6925 2.00000 272 -0.6503 2.00000 273 -0.6406 2.00000 274 -0.6343 2.00000 275 -0.6237 2.00000 276 -0.5920 2.00000 277 -0.5467 2.00000 278 -0.4848 2.00000 279 -0.3371 2.00000 280 -0.3339 2.00000 281 5.5210 0.00000 282 5.7011 0.00000 283 5.9493 0.00000 284 6.0113 0.00000 285 6.0731 0.00000 286 6.2163 0.00000 287 6.4090 0.00000 288 6.7085 0.00000 289 6.9930 0.00000 290 7.0195 0.00000 291 7.1925 0.00000 292 7.2136 0.00000 293 7.2407 0.00000 294 7.3164 0.00000 295 7.3396 0.00000 296 7.3627 0.00000 297 7.3992 0.00000 298 7.4064 0.00000 299 7.4574 0.00000 300 7.5867 0.00000 301 7.6035 0.00000 302 7.6589 0.00000 303 7.7712 0.00000 304 7.7835 0.00000 305 7.7888 0.00000 306 7.8434 0.00000 307 7.8704 0.00000 308 7.8935 0.00000 309 7.9409 0.00000 310 7.9994 0.00000 311 7.9995 0.00000 312 8.0868 0.00000 313 8.0894 0.00000 314 8.1309 0.00000 315 8.1545 0.00000 316 8.1597 0.00000 317 8.1762 0.00000 318 8.2502 0.00000 319 8.2617 0.00000 320 8.2703 0.00000 321 8.3185 0.00000 322 8.3531 0.00000 323 8.3888 0.00000 324 8.4105 0.00000 325 8.4307 0.00000 326 8.4486 0.00000 327 8.4793 0.00000 328 8.5488 0.00000 329 8.5692 0.00000 330 8.5866 0.00000 331 8.6241 0.00000 332 8.6449 0.00000 333 8.7171 0.00000 334 8.7572 0.00000 335 8.7842 0.00000 336 8.8005 0.00000 337 8.8133 0.00000 338 8.8678 0.00000 339 8.8735 0.00000 340 8.9018 0.00000 341 8.9272 0.00000 342 8.9294 0.00000 343 8.9495 0.00000 344 9.0746 0.00000 345 9.0808 0.00000 346 9.1286 0.00000 347 9.1813 0.00000 348 9.2480 0.00000 349 9.2654 0.00000 350 9.2737 0.00000 351 9.2853 0.00000 352 9.3047 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.161 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.161 -2.167 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.714 0.000 -0.000 -16.469 0.000 -0.000 -0.001 -0.001 0.000 -16.717 0.001 0.000 -16.472 0.001 -0.001 -0.002 -0.000 0.001 -16.717 -0.000 0.001 -16.471 0.000 0.000 -16.469 0.000 -0.000 -16.220 0.000 -0.000 -0.001 -0.001 0.000 -16.472 0.001 0.000 -16.223 0.001 -0.001 -0.002 -0.000 0.001 -16.471 -0.000 0.001 -16.222 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.019 -0.028 0.000 0.019 0.028 0.000 0.000 0.001 -0.001 0.001 -0.006 0.228 0.000 0.095 0.023 0.000 -0.083 -0.008 0.000 0.000 0.000 -0.001 -0.001 0.000 0.000 3.457 0.000 0.000 -1.424 0.000 0.000 0.037 0.010 0.000 0.000 0.000 -0.019 0.095 0.000 3.260 0.007 0.000 -1.267 0.005 0.000 0.000 0.036 -0.013 -0.006 -0.028 0.023 0.000 0.007 3.315 0.000 0.005 -1.310 0.000 0.000 -0.019 -0.008 -0.009 0.000 0.000 -1.424 0.000 0.000 1.403 0.000 0.000 -0.029 -0.009 0.000 0.000 0.000 0.019 -0.083 0.000 -1.267 0.005 0.000 1.284 -0.017 0.000 0.000 -0.029 0.013 0.005 0.028 -0.008 0.000 0.005 -1.310 0.000 -0.017 1.316 0.000 0.000 0.015 0.008 0.011 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.000 0.000 0.036 -0.019 0.000 -0.029 0.015 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.013 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.006 -0.009 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3001930 Edisp (eV): -12.76185 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1162.87702 1162.87702 1162.87702 Ewald -5487.62203 -8343.26965 -7273.69280 0.00000 0.00000 377.30249 Hartree 5783.55803 3865.38827 4340.02343 0.00002 0.00005 248.95026 E(xc) -2509.72644 -2514.09864 -2510.69760 0.00015 0.00003 1.24321 Local -8593.48628 -4022.73391 -5357.80287 0.00167 -0.00007 -603.85114 n-local -687.94755 -697.02636 -688.04934 -0.01475 -0.00068 -2.00199 augment 157.52513 170.30821 155.71439 -0.00037 -0.00024 -0.52257 Kinetic 10188.99491 10393.22138 10184.42258 0.06452 0.00144 -21.74957 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.90439 -14.97736 -13.69326 -0.00000 0.00000 0.36474 ------------------------------------------------------------------------------------- Total 0.26841 -0.31105 -0.89845 0.00000 0.00000 -0.26457 in kB 0.28961 -0.33562 -0.96943 0.00000 0.00000 -0.28547 external pressure = -0.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1484.88 direct lattice vectors reciprocal lattice vectors 19.746923077 0.000000000 -0.070704916 0.050657103 -0.062622562 0.004553011 9.873461539 7.984342779 -0.035352458 0.000000000 0.125245124 0.000000000 -0.846741594 0.000000000 9.420903093 0.000380187 0.000000000 0.106181107 length of vectors 19.747049658 12.697882586 9.458878709 0.080675010 0.125245124 0.106181788 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.129E+03 0.126E-04 0.467E+02 0.129E+03 0.167E-10 -.473E+02 0.650E+00 -.271E-19 0.540E+00 -.900E-03 0.420E-06 -.753E-03 0.129E+03 -.126E-04 -.467E+02 -.129E+03 -.114E-10 0.473E+02 -.650E+00 0.271E-19 -.540E+00 0.900E-03 -.420E-06 0.753E-03 -.134E+03 -.405E-05 0.585E+02 0.133E+03 0.905E-11 -.585E+02 0.515E+00 0.000E+00 0.258E-01 0.269E-02 -.450E-06 -.153E-03 0.134E+03 0.405E-05 -.585E+02 -.133E+03 -.111E-10 0.585E+02 -.515E+00 0.000E+00 -.258E-01 -.269E-02 0.450E-06 0.153E-03 -.388E+02 -.780E+02 -.650E+02 0.383E+02 0.774E+02 0.655E+02 0.467E+00 0.594E+00 -.461E+00 0.133E-02 -.956E-03 0.689E-03 0.388E+02 -.780E+02 0.650E+02 -.383E+02 0.774E+02 -.655E+02 -.467E+00 0.594E+00 0.461E+00 -.133E-02 -.956E-03 -.689E-03 0.388E+02 0.780E+02 0.650E+02 -.383E+02 -.774E+02 -.655E+02 -.467E+00 -.594E+00 0.461E+00 -.133E-02 0.956E-03 -.689E-03 -.388E+02 0.780E+02 -.650E+02 0.383E+02 -.774E+02 0.655E+02 0.467E+00 -.594E+00 -.461E+00 0.133E-02 0.956E-03 0.689E-03 -.728E-12 0.474E-13 -.219E-11 -.346E-12 0.776E-12 -.139E-11 0.757E-28 0.000E+00 0.000E+00 0.134E-11 0.629E-12 0.610E-12 -.291E-13 0.124E-12 0.222E-13 -.796E-12 -.365E-12 -.530E-13 -.126E-28 0.000E+00 -.505E-28 0.312E-13 -.164E-12 0.259E-14 -.508E-13 -.154E-13 -.183E-13 0.342E-11 -.329E-11 -.637E-11 -.678E-28 0.000E+00 0.000E+00 -.220E-12 0.209E-12 0.115E-11 -.476E-12 -.408E-12 0.188E-11 0.512E-13 -.394E-12 -.906E-12 0.252E-28 0.000E+00 0.000E+00 -.907E-12 -.151E-11 0.113E-11 -.123E+01 0.147E+01 0.171E+01 0.118E+01 -.139E+01 -.204E+01 0.553E-01 -.521E-01 0.331E+00 -.241E-03 0.346E-03 0.241E-03 0.123E+01 0.147E+01 -.171E+01 -.118E+01 -.139E+01 0.204E+01 -.553E-01 -.521E-01 -.331E+00 0.241E-03 0.346E-03 -.241E-03 0.123E+01 -.147E+01 -.171E+01 -.118E+01 0.139E+01 0.204E+01 -.553E-01 0.521E-01 -.331E+00 0.241E-03 -.346E-03 -.241E-03 -.123E+01 -.147E+01 0.171E+01 0.118E+01 0.139E+01 -.204E+01 0.553E-01 0.521E-01 0.331E+00 -.241E-03 -.346E-03 0.241E-03 -.548E+02 0.121E+01 -.310E+01 0.537E+02 -.288E+01 0.373E+01 0.999E+00 0.167E+01 -.644E+00 -.373E-04 0.896E-03 0.489E-03 0.548E+02 0.121E+01 0.310E+01 -.537E+02 -.288E+01 -.373E+01 -.999E+00 0.167E+01 0.644E+00 0.369E-04 0.896E-03 -.489E-03 0.548E+02 -.121E+01 0.310E+01 -.537E+02 0.288E+01 -.373E+01 -.999E+00 -.167E+01 0.644E+00 0.373E-04 -.896E-03 -.489E-03 -.548E+02 -.121E+01 -.310E+01 0.537E+02 0.288E+01 0.373E+01 0.999E+00 -.167E+01 -.644E+00 -.369E-04 -.896E-03 0.489E-03 0.492E+02 0.453E+01 0.111E+02 -.519E+02 -.313E+01 -.111E+02 0.265E+01 -.143E+01 0.274E-01 -.253E-02 0.667E-03 0.672E-03 -.492E+02 0.453E+01 -.111E+02 0.519E+02 -.313E+01 0.111E+02 -.265E+01 -.143E+01 -.274E-01 0.253E-02 0.667E-03 -.672E-03 -.492E+02 -.453E+01 -.111E+02 0.519E+02 0.313E+01 0.111E+02 -.265E+01 0.143E+01 -.274E-01 0.253E-02 -.667E-03 -.672E-03 0.492E+02 -.453E+01 0.111E+02 -.519E+02 0.313E+01 -.111E+02 0.265E+01 0.143E+01 0.274E-01 -.253E-02 -.667E-03 0.672E-03 0.123E+02 -.558E-05 -.519E+02 -.126E+02 -.154E-11 0.521E+02 0.357E+00 0.000E+00 -.248E+00 -.272E-03 0.108E-08 0.448E-03 -.123E+02 0.558E-05 0.519E+02 0.126E+02 0.250E-11 -.521E+02 -.357E+00 0.000E+00 0.248E+00 0.272E-03 -.108E-08 -.448E-03 0.336E+02 -.468E-05 0.713E+02 -.342E+02 -.133E-10 -.717E+02 0.632E+00 0.000E+00 0.537E+00 0.193E-02 -.492E-06 0.200E-02 -.336E+02 0.468E-05 -.713E+02 0.342E+02 0.112E-10 0.717E+02 -.632E+00 0.000E+00 -.537E+00 -.193E-02 0.492E-06 -.200E-02 0.167E+02 -.775E+02 0.295E+02 -.170E+02 0.777E+02 -.299E+02 0.314E+00 -.698E-01 0.289E+00 0.138E-03 -.227E-03 0.252E-03 -.167E+02 -.775E+02 -.295E+02 0.170E+02 0.777E+02 0.299E+02 -.314E+00 -.698E-01 -.289E+00 -.138E-03 -.228E-03 -.252E-03 -.167E+02 0.775E+02 -.295E+02 0.170E+02 -.777E+02 0.299E+02 -.314E+00 0.698E-01 -.289E+00 -.138E-03 0.227E-03 -.252E-03 0.167E+02 0.775E+02 0.295E+02 -.170E+02 -.777E+02 -.299E+02 0.314E+00 0.698E-01 0.289E+00 0.138E-03 0.228E-03 0.252E-03 0.239E+02 -.215E+03 0.971E+02 -.342E+02 0.251E+03 -.117E+03 0.103E+02 -.356E+02 0.195E+02 0.667E-03 -.162E-03 0.734E-03 -.239E+02 -.215E+03 -.971E+02 0.342E+02 0.251E+03 0.117E+03 -.103E+02 -.356E+02 -.195E+02 -.668E-03 -.162E-03 -.734E-03 -.239E+02 0.215E+03 -.971E+02 0.342E+02 -.251E+03 0.117E+03 -.103E+02 0.356E+02 -.195E+02 -.667E-03 0.162E-03 -.734E-03 0.239E+02 0.215E+03 0.971E+02 -.342E+02 -.251E+03 -.117E+03 0.103E+02 0.356E+02 0.195E+02 0.668E-03 0.162E-03 0.734E-03 0.904E+01 0.228E+03 0.110E+03 -.178E+02 -.264E+03 -.132E+03 0.880E+01 0.365E+02 0.215E+02 0.454E-03 0.217E-02 0.209E-02 -.904E+01 0.228E+03 -.110E+03 0.178E+02 -.264E+03 0.132E+03 -.880E+01 0.365E+02 -.215E+02 -.455E-03 0.217E-02 -.209E-02 -.904E+01 -.228E+03 -.110E+03 0.178E+02 0.264E+03 0.132E+03 -.880E+01 -.365E+02 -.215E+02 -.454E-03 -.217E-02 -.209E-02 0.904E+01 -.228E+03 0.110E+03 -.178E+02 0.264E+03 -.132E+03 0.880E+01 -.365E+02 0.215E+02 0.455E-03 -.217E-02 0.209E-02 0.351E+02 0.405E+01 -.232E+03 -.494E+02 -.450E+01 0.273E+03 0.144E+02 0.426E+00 -.413E+02 -.125E-03 0.317E-03 -.171E-02 -.351E+02 0.405E+01 0.232E+03 0.494E+02 -.450E+01 -.273E+03 -.144E+02 0.426E+00 0.413E+02 0.125E-03 0.317E-03 0.171E-02 -.351E+02 -.405E+01 0.232E+03 0.494E+02 0.450E+01 -.273E+03 -.144E+02 -.426E+00 0.413E+02 0.125E-03 -.317E-03 0.171E-02 0.351E+02 -.405E+01 -.232E+03 -.494E+02 0.450E+01 0.273E+03 0.144E+02 -.426E+00 -.413E+02 -.125E-03 -.317E-03 -.171E-02 -.115E+02 -.200E+03 0.108E+03 0.281E+01 0.233E+03 -.126E+03 0.871E+01 -.338E+02 0.181E+02 0.929E-04 -.103E-03 -.699E-03 0.115E+02 -.200E+03 -.108E+03 -.281E+01 0.233E+03 0.126E+03 -.871E+01 -.338E+02 -.181E+02 -.929E-04 -.102E-03 0.699E-03 0.115E+02 0.200E+03 -.108E+03 -.281E+01 -.233E+03 0.126E+03 -.871E+01 0.338E+02 -.181E+02 -.929E-04 0.103E-03 0.699E-03 -.115E+02 0.200E+03 0.108E+03 0.281E+01 -.233E+03 -.126E+03 0.871E+01 0.338E+02 0.181E+02 0.929E-04 0.102E-03 -.699E-03 0.130E+02 0.195E+03 0.105E+03 -.236E+02 -.227E+03 -.122E+03 0.107E+02 0.322E+02 0.171E+02 0.147E-02 0.239E-02 0.341E-03 -.130E+02 0.195E+03 -.105E+03 0.236E+02 -.227E+03 0.122E+03 -.107E+02 0.322E+02 -.171E+02 -.147E-02 0.239E-02 -.341E-03 -.130E+02 -.195E+03 -.105E+03 0.236E+02 0.227E+03 0.122E+03 -.107E+02 -.322E+02 -.171E+02 -.147E-02 -.239E-02 -.341E-03 0.130E+02 -.195E+03 0.105E+03 -.236E+02 0.227E+03 -.122E+03 0.107E+02 -.322E+02 0.171E+02 0.147E-02 -.239E-02 0.341E-03 0.262E+02 0.812E+00 -.221E+03 -.385E+02 -.855E-01 0.261E+03 0.123E+02 -.723E+00 -.393E+02 0.109E-02 0.705E-03 -.161E-02 -.262E+02 0.812E+00 0.221E+03 0.385E+02 -.855E-01 -.261E+03 -.123E+02 -.723E+00 0.393E+02 -.109E-02 0.706E-03 0.161E-02 -.262E+02 -.812E+00 0.221E+03 0.385E+02 0.855E-01 -.261E+03 -.123E+02 0.723E+00 0.393E+02 -.109E-02 -.705E-03 0.161E-02 0.262E+02 -.812E+00 -.221E+03 -.385E+02 0.855E-01 0.261E+03 0.123E+02 0.723E+00 -.393E+02 0.109E-02 -.706E-03 -.161E-02 -.247E+03 -.486E+02 -.111E+02 0.287E+03 0.551E+02 0.149E+02 -.404E+02 -.650E+01 -.377E+01 -.907E-03 -.864E-04 -.901E-03 0.247E+03 -.486E+02 0.111E+02 -.287E+03 0.551E+02 -.149E+02 0.404E+02 -.650E+01 0.377E+01 0.907E-03 -.872E-04 0.901E-03 0.247E+03 0.486E+02 0.111E+02 -.287E+03 -.551E+02 -.149E+02 0.404E+02 0.650E+01 0.377E+01 0.907E-03 0.864E-04 0.901E-03 -.247E+03 0.486E+02 -.111E+02 0.287E+03 -.551E+02 0.149E+02 -.404E+02 0.650E+01 -.377E+01 -.907E-03 0.872E-04 -.901E-03 -.275E+03 0.190E+02 -.794E+00 0.322E+03 -.204E+02 0.131E+01 -.474E+02 0.140E+01 -.537E+00 0.295E-02 0.643E-03 -.605E-03 0.275E+03 0.190E+02 0.794E+00 -.322E+03 -.204E+02 -.131E+01 0.474E+02 0.140E+01 0.537E+00 -.295E-02 0.643E-03 0.605E-03 0.275E+03 -.190E+02 0.794E+00 -.322E+03 0.204E+02 -.131E+01 0.474E+02 -.140E+01 0.537E+00 -.295E-02 -.643E-03 0.605E-03 -.275E+03 -.190E+02 -.794E+00 0.322E+03 0.204E+02 0.131E+01 -.474E+02 -.140E+01 -.537E+00 0.295E-02 -.643E-03 -.605E-03 -.644E+01 -.202E-05 -.117E+03 -.931E+01 -.221E-11 0.850E+02 0.158E+02 0.000E+00 0.322E+02 0.999E-03 -.705E-07 0.130E-03 0.644E+01 0.202E-05 0.117E+03 0.931E+01 0.154E-11 -.850E+02 -.158E+02 0.000E+00 -.322E+02 -.999E-03 0.705E-07 -.130E-03 -.569E+00 0.704E-05 -.102E+03 -.328E+01 0.750E-11 0.693E+02 0.382E+01 0.000E+00 0.330E+02 -.929E-03 0.238E-06 -.113E-02 0.569E+00 -.704E-05 0.102E+03 0.328E+01 -.326E-11 -.693E+02 -.382E+01 0.000E+00 -.330E+02 0.929E-03 -.238E-06 0.113E-02 0.219E+02 0.520E+02 -.808E-01 -.278E+02 -.193E+02 -.897E+01 0.594E+01 -.327E+02 0.909E+01 0.362E-03 0.263E-03 0.422E-03 -.219E+02 0.520E+02 0.808E-01 0.278E+02 -.193E+02 0.897E+01 -.594E+01 -.327E+02 -.909E+01 -.362E-03 0.263E-03 -.422E-03 -.219E+02 -.520E+02 0.808E-01 0.278E+02 0.193E+02 0.897E+01 -.594E+01 0.327E+02 -.909E+01 -.362E-03 -.263E-03 -.422E-03 0.219E+02 -.520E+02 -.808E-01 -.278E+02 0.193E+02 -.897E+01 0.594E+01 0.327E+02 0.909E+01 0.362E-03 -.263E-03 0.422E-03 0.193E+02 -.110E+03 0.137E+03 -.561E+02 0.104E+03 -.153E+03 0.369E+02 0.588E+01 0.159E+02 0.617E-03 0.115E-02 0.402E-03 -.193E+02 -.110E+03 -.137E+03 0.561E+02 0.104E+03 0.153E+03 -.369E+02 0.588E+01 -.159E+02 -.617E-03 0.115E-02 -.402E-03 -.193E+02 0.110E+03 -.137E+03 0.561E+02 -.104E+03 0.153E+03 -.369E+02 -.588E+01 -.159E+02 -.617E-03 -.115E-02 -.402E-03 0.193E+02 0.110E+03 0.137E+03 -.561E+02 -.104E+03 -.153E+03 0.369E+02 -.588E+01 0.159E+02 0.617E-03 -.115E-02 0.402E-03 0.244E+02 0.109E+03 0.964E+02 -.610E+02 -.967E+02 -.973E+02 0.367E+02 -.122E+02 0.898E+00 0.140E-02 0.180E-02 0.171E-04 -.244E+02 0.109E+03 -.964E+02 0.610E+02 -.967E+02 0.973E+02 -.367E+02 -.122E+02 -.898E+00 -.140E-02 0.180E-02 -.174E-04 -.244E+02 -.109E+03 -.964E+02 0.610E+02 0.967E+02 0.973E+02 -.367E+02 0.122E+02 -.898E+00 -.140E-02 -.180E-02 -.171E-04 0.244E+02 -.109E+03 0.964E+02 -.610E+02 0.967E+02 -.973E+02 0.367E+02 0.122E+02 0.898E+00 0.140E-02 -.180E-02 0.174E-04 -.202E+02 0.340E+02 -.270E+02 0.424E+02 -.124E+02 0.395E+02 -.221E+02 -.217E+02 -.125E+02 0.146E-02 0.804E-03 -.484E-03 0.202E+02 0.340E+02 0.270E+02 -.424E+02 -.124E+02 -.395E+02 0.221E+02 -.217E+02 0.125E+02 -.146E-02 0.804E-03 0.484E-03 0.202E+02 -.340E+02 0.270E+02 -.424E+02 0.124E+02 -.395E+02 0.221E+02 0.217E+02 0.125E+02 -.146E-02 -.804E-03 0.484E-03 -.202E+02 -.340E+02 -.270E+02 0.424E+02 0.124E+02 0.395E+02 -.221E+02 0.217E+02 -.125E+02 0.146E-02 -.804E-03 -.484E-03 0.308E+02 0.150E-04 -.513E+02 -.587E+02 0.328E-11 0.283E+02 0.279E+02 -.136E-19 0.229E+02 -.860E-04 0.434E-06 0.437E-03 -.308E+02 -.150E-04 0.513E+02 0.587E+02 0.513E-13 -.283E+02 -.279E+02 0.136E-19 -.229E+02 0.860E-04 -.434E-06 -.437E-03 -.734E+02 -.462E-05 -.337E+02 0.813E+02 -.440E-12 0.349E+02 -.789E+01 -.847E-21 -.120E+01 0.529E-03 -.355E-07 0.136E-04 0.734E+02 0.462E-05 0.337E+02 -.813E+02 -.250E-12 -.349E+02 0.789E+01 0.847E-21 0.120E+01 -.529E-03 0.355E-07 -.136E-04 0.281E+02 -.380E-06 -.935E+02 -.318E+02 -.371E-12 0.101E+03 0.359E+01 0.000E+00 -.763E+01 -.201E-04 -.369E-07 0.273E-03 -.281E+02 0.380E-06 0.935E+02 0.318E+02 0.129E-11 -.101E+03 -.359E+01 0.000E+00 0.763E+01 0.201E-04 0.369E-07 -.273E-03 -.530E+02 -.462E-07 -.373E+02 0.597E+02 0.933E-12 0.403E+02 -.671E+01 -.424E-21 -.286E+01 -.592E-04 0.354E-07 -.193E-03 0.530E+02 0.462E-07 0.373E+02 -.597E+02 -.258E-12 -.403E+02 0.671E+01 0.424E-21 0.286E+01 0.592E-04 -.354E-07 0.193E-03 0.487E+02 0.256E-05 -.875E+02 -.539E+02 0.102E-11 0.941E+02 0.523E+01 -.847E-21 -.660E+01 -.156E-03 0.991E-08 -.679E-04 -.487E+02 -.256E-05 0.875E+02 0.539E+02 -.360E-12 -.941E+02 -.523E+01 0.847E-21 0.660E+01 0.156E-03 -.991E-08 0.679E-04 -.355E+02 0.283E+02 -.484E+02 0.399E+02 -.303E+02 0.536E+02 -.435E+01 0.202E+01 -.517E+01 0.247E-04 -.882E-05 0.711E-04 0.355E+02 0.283E+02 0.484E+02 -.399E+02 -.303E+02 -.536E+02 0.435E+01 0.202E+01 0.517E+01 -.247E-04 -.875E-05 -.711E-04 0.355E+02 -.283E+02 0.484E+02 -.399E+02 0.303E+02 -.536E+02 0.435E+01 -.202E+01 0.517E+01 -.247E-04 0.882E-05 -.711E-04 -.355E+02 -.283E+02 -.484E+02 0.399E+02 0.303E+02 0.536E+02 -.435E+01 -.202E+01 -.517E+01 0.247E-04 0.875E-05 0.711E-04 0.384E+02 0.654E+02 0.220E+02 -.424E+02 -.715E+02 -.241E+02 0.397E+01 0.610E+01 0.211E+01 0.107E-03 0.956E-04 0.689E-04 -.384E+02 0.654E+02 -.220E+02 0.424E+02 -.715E+02 0.241E+02 -.397E+01 0.610E+01 -.211E+01 -.108E-03 0.959E-04 -.690E-04 -.384E+02 -.654E+02 -.220E+02 0.424E+02 0.715E+02 0.241E+02 -.397E+01 -.610E+01 -.211E+01 -.107E-03 -.956E-04 -.689E-04 0.384E+02 -.654E+02 0.220E+02 -.424E+02 0.715E+02 -.241E+02 0.397E+01 -.610E+01 0.211E+01 0.108E-03 -.959E-04 0.690E-04 -.618E+02 -.170E+02 0.479E+02 0.687E+02 0.164E+02 -.519E+02 -.683E+01 0.667E+00 0.402E+01 0.211E-03 0.120E-03 -.190E-04 0.618E+02 -.170E+02 -.479E+02 -.687E+02 0.164E+02 0.519E+02 0.683E+01 0.667E+00 -.402E+01 -.211E-03 0.120E-03 0.190E-04 0.618E+02 0.170E+02 -.479E+02 -.687E+02 -.164E+02 0.519E+02 0.683E+01 -.667E+00 -.402E+01 -.211E-03 -.120E-03 0.190E-04 -.618E+02 0.170E+02 0.479E+02 0.687E+02 -.164E+02 -.519E+02 -.683E+01 -.667E+00 0.402E+01 0.211E-03 -.120E-03 -.190E-04 -.244E+02 -.465E+02 -.244E+02 0.262E+02 0.501E+02 0.311E+02 -.181E+01 -.363E+01 -.672E+01 0.130E-03 0.205E-03 0.173E-03 0.244E+02 -.465E+02 0.244E+02 -.262E+02 0.501E+02 -.311E+02 0.181E+01 -.363E+01 0.672E+01 -.130E-03 0.205E-03 -.173E-03 0.244E+02 0.465E+02 0.244E+02 -.262E+02 -.501E+02 -.311E+02 0.181E+01 0.363E+01 0.672E+01 -.130E-03 -.205E-03 -.173E-03 -.244E+02 0.465E+02 -.244E+02 0.262E+02 -.501E+02 0.311E+02 -.181E+01 0.363E+01 -.672E+01 0.130E-03 -.205E-03 0.173E-03 -.494E+02 0.247E+02 0.647E+02 0.546E+02 -.246E+02 -.712E+02 -.525E+01 -.102E+00 0.651E+01 0.117E-03 0.215E-03 0.202E-03 0.494E+02 0.247E+02 -.647E+02 -.546E+02 -.246E+02 0.712E+02 0.525E+01 -.102E+00 -.651E+01 -.117E-03 0.215E-03 -.203E-03 0.494E+02 -.247E+02 -.647E+02 -.546E+02 0.246E+02 0.712E+02 0.525E+01 0.102E+00 -.651E+01 -.117E-03 -.215E-03 -.202E-03 -.494E+02 -.247E+02 0.647E+02 0.546E+02 0.246E+02 -.712E+02 -.525E+01 0.102E+00 0.651E+01 0.117E-03 -.215E-03 0.203E-03 -.331E+02 0.544E+02 -.237E+02 0.361E+02 -.588E+02 0.296E+02 -.304E+01 0.444E+01 -.599E+01 0.178E-03 0.268E-03 -.168E-03 0.331E+02 0.544E+02 0.237E+02 -.361E+02 -.588E+02 -.296E+02 0.304E+01 0.444E+01 0.599E+01 -.178E-03 0.268E-03 0.168E-03 0.331E+02 -.544E+02 0.237E+02 -.361E+02 0.588E+02 -.296E+02 0.304E+01 -.444E+01 0.599E+01 -.178E-03 -.268E-03 0.168E-03 -.331E+02 -.544E+02 -.237E+02 0.361E+02 0.588E+02 0.296E+02 -.304E+01 -.444E+01 -.599E+01 0.178E-03 -.268E-03 -.168E-03 -.622E+00 0.808E+02 -.348E+01 0.112E+01 -.886E+02 0.293E+01 -.501E+00 0.771E+01 0.532E+00 0.208E-03 -.154E-03 -.589E-04 0.622E+00 0.808E+02 0.348E+01 -.112E+01 -.886E+02 -.293E+01 0.501E+00 0.771E+01 -.532E+00 -.208E-03 -.154E-03 0.589E-04 0.622E+00 -.808E+02 0.348E+01 -.112E+01 0.886E+02 -.293E+01 0.501E+00 -.771E+01 -.532E+00 -.208E-03 0.154E-03 0.589E-04 -.622E+00 -.808E+02 -.348E+01 0.112E+01 0.886E+02 0.293E+01 -.501E+00 -.771E+01 0.532E+00 0.208E-03 0.154E-03 -.589E-04 0.448E+02 -.125E+02 0.219E+02 -.516E+02 0.144E+02 -.257E+02 0.672E+01 -.193E+01 0.381E+01 0.168E-03 0.298E-03 -.732E-04 -.448E+02 -.125E+02 -.219E+02 0.516E+02 0.144E+02 0.257E+02 -.672E+01 -.193E+01 -.381E+01 -.168E-03 0.298E-03 0.732E-04 -.448E+02 0.125E+02 -.219E+02 0.516E+02 -.144E+02 0.257E+02 -.672E+01 0.193E+01 -.381E+01 -.168E-03 -.298E-03 0.732E-04 0.448E+02 0.125E+02 0.219E+02 -.516E+02 -.144E+02 -.257E+02 0.672E+01 0.193E+01 0.381E+01 0.168E-03 -.298E-03 -.732E-04 -.598E+02 0.654E-05 0.150E+02 0.669E+02 0.508E-12 -.174E+02 -.706E+01 0.000E+00 0.238E+01 0.261E-03 0.746E-07 -.378E-04 0.598E+02 -.654E-05 -.150E+02 -.669E+02 0.109E-12 0.174E+02 0.706E+01 0.000E+00 -.238E+01 -.261E-03 -.746E-07 0.378E-04 0.131E+02 0.152E-05 -.797E+02 -.136E+02 0.489E-12 0.879E+02 0.455E+00 0.000E+00 -.814E+01 -.487E-04 -.825E-08 0.509E-03 -.131E+02 -.152E-05 0.797E+02 0.136E+02 -.520E-13 -.879E+02 -.455E+00 0.000E+00 0.814E+01 0.487E-04 0.825E-08 -.509E-03 ----------------------------------------------------------------------------------------------- -.848E-10 0.312E-11 0.102E-09 0.231E-12 -.532E-13 0.270E-12 0.187E-13 -.222E-15 -.213E-13 0.714E-11 -.132E-10 -.738E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39194 0.00000 3.91731 0.006988 0.000000 0.017553 5.50824 0.00000 5.43289 -0.006988 0.000000 -0.017553 2.97882 0.00000 8.71161 0.003488 0.000000 -0.000729 15.92136 0.00000 0.63859 -0.003488 0.000000 0.000729 22.86919 4.96810 7.84631 0.017875 -0.016613 0.010665 15.77792 4.96810 1.43318 -0.017875 -0.016613 -0.010665 5.90445 3.01624 1.46854 -0.017875 0.016613 -0.010665 12.99573 3.01624 7.88166 0.017875 0.016613 0.010665 9.45009 0.00000 4.67510 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51336 3.99217 4.69278 -0.000000 0.000000 0.000000 14.38682 3.99217 4.65742 -0.000000 0.000000 0.000000 19.56122 4.00384 2.24950 0.000928 0.007705 0.008564 19.08589 4.00384 7.02999 -0.000928 0.007705 -0.008564 9.21243 3.98050 7.06535 -0.000928 -0.007705 -0.008564 9.68776 3.98050 2.28485 0.000928 -0.007705 0.008564 21.21327 5.27524 4.77371 -0.091778 -0.013367 0.007779 17.43383 5.27524 4.50578 0.091778 -0.013367 -0.007779 7.56037 2.70910 4.54114 0.091778 0.013367 -0.007779 11.33981 2.70910 4.80906 -0.091778 0.013367 0.007779 16.97104 2.73146 9.24821 0.032229 -0.042374 0.000926 21.67607 2.73146 0.03129 -0.032229 -0.042374 -0.000926 11.80261 5.25288 0.06664 -0.032229 0.042374 -0.000926 7.09757 5.25288 9.28356 0.032229 0.042374 0.000926 3.92055 0.00000 2.51203 -0.023500 0.000000 0.003109 14.97963 0.00000 6.83817 0.023500 0.000000 -0.003109 2.23146 0.00000 5.62687 0.008692 0.000000 0.020215 16.66872 0.00000 3.72333 -0.008692 0.000000 -0.020215 23.27687 6.18736 1.23060 -0.014667 0.001932 -0.001969 15.37023 6.18736 8.04889 0.014667 0.001932 0.001969 5.49677 1.79698 8.08425 0.014667 -0.001932 0.001969 13.40341 1.79698 1.26595 -0.014667 -0.001932 -0.001969 20.35516 3.85943 8.60616 -0.011920 -0.014880 0.009286 18.29194 3.85943 0.67333 0.011920 -0.014880 -0.009286 8.41848 4.12491 0.70868 0.011920 0.014880 -0.009286 10.48170 4.12491 8.64151 -0.011920 0.014880 0.009286 20.79977 4.14501 3.91015 0.041776 0.025576 0.044769 17.84733 4.14501 5.36935 -0.041776 0.025576 -0.044769 7.97387 3.83933 5.40470 -0.041776 -0.025576 -0.044769 10.92631 3.83933 3.94550 0.041776 -0.025576 0.044769 20.63273 5.12444 6.12262 0.018955 -0.014477 -0.044365 18.01437 5.12444 3.15687 -0.018955 -0.014477 0.044365 8.14091 2.85990 3.19223 -0.018955 0.014477 0.044365 10.75927 2.85990 6.15797 0.018955 0.014477 -0.044365 20.76807 6.56901 4.15042 0.018759 0.000494 0.034152 17.87904 6.56901 5.12907 -0.018759 0.000494 -0.034152 8.00557 1.41533 5.16443 -0.018759 -0.000494 -0.034152 10.89461 1.41533 4.18577 0.018759 -0.000494 0.034152 20.30976 1.43888 8.86533 0.018594 0.067746 0.004231 18.33734 1.43888 0.41416 -0.018594 0.067746 -0.004231 8.46388 6.54546 0.44952 -0.018594 -0.067746 -0.004231 10.43630 6.54546 8.90068 0.018594 -0.067746 0.004231 21.14792 2.91564 1.41585 0.014180 -0.005635 -0.060748 17.49918 2.91564 7.86364 -0.014180 -0.005635 0.060748 7.62572 5.06870 7.89900 -0.014180 0.005635 0.060748 11.27446 5.06870 1.45120 0.014180 0.005635 -0.060748 22.69885 5.34790 4.87636 0.033143 -0.001301 0.009035 15.94826 5.34790 4.40313 -0.033143 -0.001301 -0.009035 6.07480 2.63645 4.43848 -0.033143 0.001301 -0.009035 12.82539 2.63645 4.91172 0.033143 0.001301 0.009035 3.39784 2.68321 0.10819 0.027214 -0.015091 0.012344 15.50234 2.68321 9.24201 -0.027214 -0.015091 -0.012344 25.37580 5.30113 9.20666 -0.027214 0.015091 -0.012344 13.27130 5.30113 0.07284 0.027214 0.015091 0.012344 0.74015 0.00000 1.94553 0.072284 0.000000 0.114280 18.16004 0.00000 7.40467 -0.072284 0.000000 -0.114280 9.98202 0.00000 6.62779 -0.034779 0.000000 -0.013017 8.91816 0.00000 2.72240 0.034779 0.000000 0.013017 3.56709 2.73975 6.05102 0.006325 -0.018126 0.004796 15.33309 2.73975 3.29917 -0.006325 -0.018126 -0.004796 25.20655 5.24459 3.26382 -0.006325 0.018126 -0.004796 13.44055 5.24459 6.01567 0.006325 0.018126 0.004796 20.27146 5.80553 1.50957 0.036249 0.025660 0.051369 18.37564 5.80553 7.76992 -0.036249 0.025660 -0.051369 8.50218 2.17881 7.80527 -0.036249 -0.025660 -0.051369 10.39800 2.17881 1.54493 0.036249 -0.025660 0.051369 19.77321 2.23371 6.19566 -0.003020 -0.014283 0.010530 18.87390 2.23371 3.08383 0.003020 -0.014283 -0.010530 9.00044 5.75063 3.11918 0.003020 0.014283 -0.010530 9.89974 5.75063 6.23102 -0.003020 0.014283 0.010530 3.62434 2.99879 3.14718 0.004372 -0.012346 0.015638 15.27584 2.99879 6.20302 -0.004372 -0.012346 -0.015638 25.14931 4.98556 6.16767 -0.004372 0.012346 -0.015638 13.49780 4.98556 3.11182 0.004372 0.012346 0.015638 12.20718 0.00000 7.94308 0.030567 0.000000 -0.025536 6.69300 0.00000 1.40712 -0.030567 0.000000 0.025536 1.71121 0.00000 2.10797 -0.018501 0.000000 -0.047954 17.18897 0.00000 7.24223 0.018501 0.000000 0.047954 0.33608 0.00000 2.83040 -0.079590 0.000000 -0.050405 18.56411 0.00000 6.51980 0.079590 0.000000 0.050405 10.89531 0.00000 7.03463 -0.016861 0.000000 0.039831 8.00487 0.00000 2.31556 0.016861 0.000000 -0.039831 9.38194 0.00000 7.39246 0.032102 0.000000 -0.018022 9.51824 0.00000 1.95774 -0.032102 0.000000 0.018022 4.18363 2.42897 6.78222 0.028248 0.017004 0.014636 14.71655 2.42897 2.56798 -0.028248 0.017004 -0.014636 24.59001 5.55538 2.53263 -0.028248 -0.017004 -0.014636 14.05709 5.55538 6.74687 0.028248 -0.017004 0.014636 3.05989 1.92815 5.78366 0.019610 0.024982 0.013122 15.84029 1.92815 3.56654 -0.019610 0.024982 -0.013122 25.71375 6.05619 3.53119 -0.019610 -0.024982 -0.013122 12.93335 6.05619 5.74831 0.019610 -0.024982 0.013122 21.13049 5.72578 1.03083 -0.024983 -0.000724 0.024312 17.51661 5.72578 8.24867 0.024983 -0.000724 -0.024312 7.64315 2.25856 8.28402 0.024983 0.000724 -0.024312 11.25703 2.25856 1.06618 -0.024983 0.000724 0.024312 20.52120 6.25899 2.35256 -0.011666 -0.027171 -0.007084 18.12590 6.25899 6.92693 0.011666 -0.027171 0.007084 8.25244 1.72536 6.96228 0.011666 0.027171 0.007084 10.64774 1.72536 2.38791 -0.011666 0.027171 -0.007084 20.40502 2.23907 5.45204 -0.031774 0.011533 0.009328 18.24208 2.23907 3.82745 0.031774 0.011533 -0.009328 8.36862 5.74527 3.86280 0.031774 -0.011533 -0.009328 10.53156 5.74527 5.48739 -0.031774 -0.011533 0.009328 20.16816 1.68949 6.91532 -0.003146 0.020204 -0.043355 18.47895 1.68949 2.36417 0.003146 0.020204 0.043355 8.60549 6.29485 2.39952 0.003146 -0.020204 0.043355 10.29470 6.29485 6.95068 -0.003146 -0.020204 -0.043355 3.68062 2.01399 3.07372 0.020189 -0.023806 -0.004055 15.21956 2.01399 6.27648 -0.020189 -0.023806 0.004055 25.09302 5.97035 6.24112 -0.020189 0.023806 0.004055 13.55408 5.97035 3.03837 0.020189 0.023806 -0.004055 22.53605 3.22548 2.60178 -0.049019 -0.000752 -0.005853 16.11105 3.22548 6.67772 0.049019 -0.000752 0.005853 6.23759 4.75886 6.71307 0.049019 0.000752 0.005853 12.66259 4.75886 2.63713 -0.049019 0.000752 -0.005853 13.15737 0.00000 7.65407 0.027299 0.000000 -0.006172 5.74281 0.00000 1.69613 -0.027299 0.000000 0.006172 12.17754 0.00000 8.92321 0.024191 0.000000 0.044785 6.72264 0.00000 0.42699 -0.024191 0.000000 -0.044785 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1614416305 eV energy without entropy= -689.1614416305 energy(sigma->0) = -689.16144163 d Force = 0.1779101E-02[ 0.167E-02, 0.189E-02] d Energy = 0.1788490E-02-0.939E-05 d Force =-0.8823642E+00[-0.883E+00,-0.882E+00] d Ewald =-0.1593425E+01 0.711E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001788 1 .order -0.001763 -0.001871 -0.001654 (g-gl).g = 0.173E-01 g.g = 0.176E-01 gl.gl = 0.114E-01 g(Force) = 0.170E-01 g(Stress)= 0.577E-03 ortho = 0.138E-03 gamma = 1.52408 trial = 0.10510 opt step = 0.42040 (harmonic = 0.90756) maximal distance =0.00382966 next E = -689.167731 (d E = -0.00808) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6915576E-02 (-0.8825687E-01) number of electron 559.9999900 magnetization augmentation part 35.1105512 magnetization free energy = -0.676406513774E+03 energy without entropy= -0.676406513774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1435994E-02 (-0.2073787E-02) number of electron 559.9999900 magnetization augmentation part 35.1021234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0183 1.0183 free energy = -0.676407949768E+03 energy without entropy= -0.676407949768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1580424E-03 (-0.5170997E-04) number of electron 559.9999900 magnetization augmentation part 35.1000299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4198 1.0756 1.7640 free energy = -0.676407791726E+03 energy without entropy= -0.676407791726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3241141E-04 (-0.2636685E-04) number of electron 559.9999900 magnetization augmentation part 35.1010773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3435 2.1090 0.9607 0.9607 free energy = -0.676407759314E+03 energy without entropy= -0.676407759314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5085749E-06 (-0.3780396E-05) number of electron 559.9999900 magnetization augmentation part 35.1010773 magnetization free energy = -0.676407758806E+03 energy without entropy= -0.676407758806E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2206 2 -35.2206 3 -34.9145 4 -34.9145 5 -34.8015 6 -34.8015 7 -34.8015 8 -34.8015 9 -38.8496 10 -38.9759 11 -38.8298 12 -38.8298 13 -38.8224 14 -38.8224 15 -38.8224 16 -38.8224 17 -94.9881 18 -94.9881 19 -94.9881 20 -94.9881 21 -94.7015 22 -94.7015 23 -94.7015 24 -94.7015 25 -93.7270 26 -93.7270 27 -93.2092 28 -93.2092 29 -93.0507 30 -93.0507 31 -93.0507 32 -93.0507 33 -74.2930 34 -74.2930 35 -74.2930 36 -74.2930 37 -74.5058 38 -74.5058 39 -74.5058 40 -74.5058 41 -74.4663 42 -74.4663 43 -74.4663 44 -74.4663 45 -74.6555 46 -74.6555 47 -74.6555 48 -74.6555 49 -74.4358 50 -74.4358 51 -74.4358 52 -74.4358 53 -74.3605 54 -74.3605 55 -74.3605 56 -74.3605 57 -74.5807 58 -74.5807 59 -74.5807 60 -74.5807 61 -74.0298 62 -74.0298 63 -74.0298 64 -74.0298 65 -75.0193 66 -75.0193 67 -74.6418 68 -74.6418 69 -74.9158 70 -74.9158 71 -74.9158 72 -74.9158 73 -74.7401 74 -74.7401 75 -74.7401 76 -74.7401 77 -75.1741 78 -75.1741 79 -75.1741 80 -75.1741 81 -74.9687 82 -74.9687 83 -74.9687 84 -74.9687 85 -74.9294 86 -74.9294 87 -38.5235 88 -38.5235 89 -38.9032 90 -38.9032 91 -37.7955 92 -37.7955 93 -38.7470 94 -38.7470 95 -38.0660 96 -38.0660 97 -38.0660 98 -38.0660 99 -38.3716 100 -38.3716 101 -38.3716 102 -38.3716 103 -38.1825 104 -38.1825 105 -38.1825 106 -38.1825 107 -38.3249 108 -38.3249 109 -38.3249 110 -38.3249 111 -38.8843 112 -38.8842 113 -38.8843 114 -38.8842 115 -38.6548 116 -38.6548 117 -38.6548 118 -38.6548 119 -38.4686 120 -38.4685 121 -38.4686 122 -38.4685 123 -38.2819 124 -38.2819 125 -38.2819 126 -38.2819 127 -38.4181 128 -38.4181 129 -38.5844 130 -38.5844 E-fermi : -0.0162 XC(G=0): -8.6807 alpha+bet : -7.9321 Fermi energy: -0.0161920256 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9466 2.00000 2 -27.9466 2.00000 3 -27.6563 2.00000 4 -27.6562 2.00000 5 -27.5391 2.00000 6 -27.5390 2.00000 7 -27.5335 2.00000 8 -27.5333 2.00000 9 -23.4345 2.00000 10 -23.4250 2.00000 11 -23.3660 2.00000 12 -23.3628 2.00000 13 -23.1225 2.00000 14 -23.1168 2.00000 15 -23.0618 2.00000 16 -23.0570 2.00000 17 -19.9328 2.00000 18 -19.8885 2.00000 19 -19.8880 2.00000 20 -19.8397 2.00000 21 -19.7838 2.00000 22 -19.7615 2.00000 23 -19.7490 2.00000 24 -19.7479 2.00000 25 -19.6794 2.00000 26 -19.6634 2.00000 27 -19.6618 2.00000 28 -19.6536 2.00000 29 -19.5582 2.00000 30 -19.5486 2.00000 31 -19.5421 2.00000 32 -19.5357 2.00000 33 -19.5290 2.00000 34 -19.5197 2.00000 35 -19.4895 2.00000 36 -19.4811 2.00000 37 -19.2784 2.00000 38 -19.2424 2.00000 39 -19.1982 2.00000 40 -19.1956 2.00000 41 -19.1944 2.00000 42 -19.1790 2.00000 43 -19.1667 2.00000 44 -19.1643 2.00000 45 -19.1627 2.00000 46 -19.1489 2.00000 47 -19.0938 2.00000 48 -19.0750 2.00000 49 -19.0726 2.00000 50 -19.0273 2.00000 51 -18.9685 2.00000 52 -18.9301 2.00000 53 -18.9294 2.00000 54 -18.9233 2.00000 55 -18.8892 2.00000 56 -18.8743 2.00000 57 -18.8722 2.00000 58 -18.8700 2.00000 59 -18.8281 2.00000 60 -18.8055 2.00000 61 -18.7701 2.00000 62 -18.7452 2.00000 63 -13.3957 2.00000 64 -13.3941 2.00000 65 -12.8336 2.00000 66 -12.8268 2.00000 67 -12.7940 2.00000 68 -12.7900 2.00000 69 -12.6873 2.00000 70 -12.6847 2.00000 71 -11.4646 2.00000 72 -11.4645 2.00000 73 -11.4520 2.00000 74 -11.4496 2.00000 75 -11.4203 2.00000 76 -11.4203 2.00000 77 -11.1933 2.00000 78 -11.1903 2.00000 79 -11.1668 2.00000 80 -11.1618 2.00000 81 -11.1541 2.00000 82 -11.1536 2.00000 83 -11.1198 2.00000 84 -11.1103 2.00000 85 -11.0925 2.00000 86 -11.0861 2.00000 87 -11.0580 2.00000 88 -11.0553 2.00000 89 -11.0389 2.00000 90 -11.0330 2.00000 91 -11.0316 2.00000 92 -11.0304 2.00000 93 -11.0197 2.00000 94 -11.0176 2.00000 95 -9.4554 2.00000 96 -9.2810 2.00000 97 -9.2532 2.00000 98 -9.0786 2.00000 99 -9.0785 2.00000 100 -8.8333 2.00000 101 -8.8288 2.00000 102 -8.6763 2.00000 103 -7.9945 2.00000 104 -7.8330 2.00000 105 -7.8105 2.00000 106 -7.7064 2.00000 107 -7.6893 2.00000 108 -7.6691 2.00000 109 -7.6419 2.00000 110 -7.6080 2.00000 111 -7.5955 2.00000 112 -7.4949 2.00000 113 -7.4892 2.00000 114 -7.4397 2.00000 115 -7.4142 2.00000 116 -7.4065 2.00000 117 -7.3800 2.00000 118 -7.3492 2.00000 119 -7.2962 2.00000 120 -7.2798 2.00000 121 -7.2617 2.00000 122 -7.2007 2.00000 123 -7.1703 2.00000 124 -7.0556 2.00000 125 -7.0118 2.00000 126 -6.9722 2.00000 127 -6.9636 2.00000 128 -6.8661 2.00000 129 -6.7713 2.00000 130 -6.7414 2.00000 131 -6.6501 2.00000 132 -6.6445 2.00000 133 -6.6230 2.00000 134 -6.5814 2.00000 135 -6.5563 2.00000 136 -6.4942 2.00000 137 -6.3731 2.00000 138 -6.3558 2.00000 139 -6.3489 2.00000 140 -6.2279 2.00000 141 -6.2196 2.00000 142 -6.1983 2.00000 143 -6.0823 2.00000 144 -6.0742 2.00000 145 -5.9426 2.00000 146 -5.9422 2.00000 147 -5.7482 2.00000 148 -5.7072 2.00000 149 -5.3401 2.00000 150 -5.2980 2.00000 151 -5.1704 2.00000 152 -5.1449 2.00000 153 -4.9404 2.00000 154 -4.8807 2.00000 155 -4.8741 2.00000 156 -4.8336 2.00000 157 -4.7997 2.00000 158 -4.6626 2.00000 159 -4.5744 2.00000 160 -4.5665 2.00000 161 -4.5418 2.00000 162 -4.4555 2.00000 163 -4.4359 2.00000 164 -4.3825 2.00000 165 -4.3265 2.00000 166 -4.2979 2.00000 167 -4.1309 2.00000 168 -4.1156 2.00000 169 -3.7975 2.00000 170 -3.7471 2.00000 171 -3.7292 2.00000 172 -3.6701 2.00000 173 -3.6333 2.00000 174 -3.5923 2.00000 175 -3.5254 2.00000 176 -3.4988 2.00000 177 -3.4494 2.00000 178 -3.4482 2.00000 179 -3.4029 2.00000 180 -3.3481 2.00000 181 -3.2702 2.00000 182 -3.2492 2.00000 183 -3.2428 2.00000 184 -3.2414 2.00000 185 -3.1914 2.00000 186 -3.1725 2.00000 187 -3.1552 2.00000 188 -3.1251 2.00000 189 -3.1219 2.00000 190 -3.0937 2.00000 191 -3.0422 2.00000 192 -2.9879 2.00000 193 -2.9669 2.00000 194 -2.9513 2.00000 195 -2.9060 2.00000 196 -2.8484 2.00000 197 -2.8358 2.00000 198 -2.8210 2.00000 199 -2.8180 2.00000 200 -2.7453 2.00000 201 -2.7442 2.00000 202 -2.6665 2.00000 203 -2.5878 2.00000 204 -2.5748 2.00000 205 -2.5571 2.00000 206 -2.5378 2.00000 207 -2.5204 2.00000 208 -2.4937 2.00000 209 -2.4084 2.00000 210 -2.3873 2.00000 211 -2.3232 2.00000 212 -2.2750 2.00000 213 -2.2541 2.00000 214 -2.2293 2.00000 215 -2.1951 2.00000 216 -2.1695 2.00000 217 -2.1304 2.00000 218 -2.1286 2.00000 219 -2.0387 2.00000 220 -2.0096 2.00000 221 -1.9804 2.00000 222 -1.9636 2.00000 223 -1.8960 2.00000 224 -1.7880 2.00000 225 -1.7729 2.00000 226 -1.7564 2.00000 227 -1.7318 2.00000 228 -1.7093 2.00000 229 -1.5861 2.00000 230 -1.5787 2.00000 231 -1.5237 2.00000 232 -1.5217 2.00000 233 -1.4831 2.00000 234 -1.4763 2.00000 235 -1.3893 2.00000 236 -1.3723 2.00000 237 -1.3024 2.00000 238 -1.2701 2.00000 239 -1.2457 2.00000 240 -1.1996 2.00000 241 -1.1898 2.00000 242 -1.1673 2.00000 243 -1.1605 2.00000 244 -1.1530 2.00000 245 -1.1270 2.00000 246 -1.0805 2.00000 247 -1.0783 2.00000 248 -1.0492 2.00000 249 -1.0346 2.00000 250 -1.0283 2.00000 251 -1.0243 2.00000 252 -0.9690 2.00000 253 -0.9492 2.00000 254 -0.9478 2.00000 255 -0.9381 2.00000 256 -0.9073 2.00000 257 -0.8971 2.00000 258 -0.8813 2.00000 259 -0.8765 2.00000 260 -0.8710 2.00000 261 -0.8403 2.00000 262 -0.8332 2.00000 263 -0.8192 2.00000 264 -0.8084 2.00000 265 -0.7946 2.00000 266 -0.7774 2.00000 267 -0.7423 2.00000 268 -0.7242 2.00000 269 -0.7127 2.00000 270 -0.6989 2.00000 271 -0.6465 2.00000 272 -0.6367 2.00000 273 -0.6338 2.00000 274 -0.6225 2.00000 275 -0.5678 2.00000 276 -0.5528 2.00000 277 -0.5475 2.00000 278 -0.5391 2.00000 279 -0.3436 2.00000 280 -0.3302 2.00000 281 4.6652 0.00000 282 5.7909 0.00000 283 6.0070 0.00000 284 6.3296 0.00000 285 6.4328 0.00000 286 6.6039 0.00000 287 6.6509 0.00000 288 6.7167 0.00000 289 6.8631 0.00000 290 6.9380 0.00000 291 7.0660 0.00000 292 7.1094 0.00000 293 7.1399 0.00000 294 7.2203 0.00000 295 7.3028 0.00000 296 7.3272 0.00000 297 7.3714 0.00000 298 7.4629 0.00000 299 7.5698 0.00000 300 7.6558 0.00000 301 7.6852 0.00000 302 7.6922 0.00000 303 7.7551 0.00000 304 7.7672 0.00000 305 7.7917 0.00000 306 7.8298 0.00000 307 7.8562 0.00000 308 7.9087 0.00000 309 7.9246 0.00000 310 8.0050 0.00000 311 8.0342 0.00000 312 8.0552 0.00000 313 8.0921 0.00000 314 8.0952 0.00000 315 8.1574 0.00000 316 8.1584 0.00000 317 8.1834 0.00000 318 8.1912 0.00000 319 8.2231 0.00000 320 8.2651 0.00000 321 8.2678 0.00000 322 8.2816 0.00000 323 8.3385 0.00000 324 8.4252 0.00000 325 8.4427 0.00000 326 8.4519 0.00000 327 8.5024 0.00000 328 8.5111 0.00000 329 8.5432 0.00000 330 8.6305 0.00000 331 8.6722 0.00000 332 8.6756 0.00000 333 8.7111 0.00000 334 8.7172 0.00000 335 8.7252 0.00000 336 8.7790 0.00000 337 8.7914 0.00000 338 8.8165 0.00000 339 8.9211 0.00000 340 8.9358 0.00000 341 8.9429 0.00000 342 8.9824 0.00000 343 9.0069 0.00000 344 9.0171 0.00000 345 9.0260 0.00000 346 9.0388 0.00000 347 9.1358 0.00000 348 9.1582 0.00000 349 9.1912 0.00000 350 9.2116 0.00000 351 9.2438 0.00000 352 9.3043 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9466 2.00000 2 -27.9466 2.00000 3 -27.6563 2.00000 4 -27.6563 2.00000 5 -27.5390 2.00000 6 -27.5390 2.00000 7 -27.5334 2.00000 8 -27.5334 2.00000 9 -23.4337 2.00000 10 -23.4258 2.00000 11 -23.3668 2.00000 12 -23.3619 2.00000 13 -23.1230 2.00000 14 -23.1164 2.00000 15 -23.0613 2.00000 16 -23.0576 2.00000 17 -19.9327 2.00000 18 -19.8888 2.00000 19 -19.8871 2.00000 20 -19.8415 2.00000 21 -19.7809 2.00000 22 -19.7602 2.00000 23 -19.7514 2.00000 24 -19.7484 2.00000 25 -19.6798 2.00000 26 -19.6634 2.00000 27 -19.6624 2.00000 28 -19.6536 2.00000 29 -19.5595 2.00000 30 -19.5496 2.00000 31 -19.5406 2.00000 32 -19.5347 2.00000 33 -19.5268 2.00000 34 -19.5221 2.00000 35 -19.4851 2.00000 36 -19.4847 2.00000 37 -19.2759 2.00000 38 -19.2445 2.00000 39 -19.2005 2.00000 40 -19.1984 2.00000 41 -19.1935 2.00000 42 -19.1791 2.00000 43 -19.1675 2.00000 44 -19.1642 2.00000 45 -19.1605 2.00000 46 -19.1495 2.00000 47 -19.0895 2.00000 48 -19.0781 2.00000 49 -19.0657 2.00000 50 -19.0331 2.00000 51 -18.9674 2.00000 52 -18.9307 2.00000 53 -18.9298 2.00000 54 -18.9235 2.00000 55 -18.8897 2.00000 56 -18.8732 2.00000 57 -18.8717 2.00000 58 -18.8703 2.00000 59 -18.8278 2.00000 60 -18.8056 2.00000 61 -18.7704 2.00000 62 -18.7452 2.00000 63 -13.3949 2.00000 64 -13.3949 2.00000 65 -12.8307 2.00000 66 -12.8300 2.00000 67 -12.7921 2.00000 68 -12.7917 2.00000 69 -12.6861 2.00000 70 -12.6856 2.00000 71 -11.4648 2.00000 72 -11.4644 2.00000 73 -11.4512 2.00000 74 -11.4503 2.00000 75 -11.4204 2.00000 76 -11.4202 2.00000 77 -11.1919 2.00000 78 -11.1918 2.00000 79 -11.1659 2.00000 80 -11.1655 2.00000 81 -11.1529 2.00000 82 -11.1524 2.00000 83 -11.1157 2.00000 84 -11.1156 2.00000 85 -11.0886 2.00000 86 -11.0886 2.00000 87 -11.0566 2.00000 88 -11.0566 2.00000 89 -11.0366 2.00000 90 -11.0362 2.00000 91 -11.0309 2.00000 92 -11.0308 2.00000 93 -11.0185 2.00000 94 -11.0185 2.00000 95 -9.4434 2.00000 96 -9.3118 2.00000 97 -9.2378 2.00000 98 -9.1149 2.00000 99 -9.0140 2.00000 100 -8.8879 2.00000 101 -8.7933 2.00000 102 -8.6840 2.00000 103 -7.9822 2.00000 104 -7.8645 2.00000 105 -7.8116 2.00000 106 -7.6892 2.00000 107 -7.6825 2.00000 108 -7.6643 2.00000 109 -7.6360 2.00000 110 -7.6330 2.00000 111 -7.5551 2.00000 112 -7.5549 2.00000 113 -7.4354 2.00000 114 -7.4235 2.00000 115 -7.4058 2.00000 116 -7.4028 2.00000 117 -7.3871 2.00000 118 -7.3773 2.00000 119 -7.2914 2.00000 120 -7.2873 2.00000 121 -7.2505 2.00000 122 -7.2111 2.00000 123 -7.1397 2.00000 124 -7.0702 2.00000 125 -7.0117 2.00000 126 -7.0030 2.00000 127 -6.9667 2.00000 128 -6.9256 2.00000 129 -6.7371 2.00000 130 -6.7038 2.00000 131 -6.6853 2.00000 132 -6.6457 2.00000 133 -6.5897 2.00000 134 -6.5745 2.00000 135 -6.5379 2.00000 136 -6.4944 2.00000 137 -6.4163 2.00000 138 -6.3667 2.00000 139 -6.3194 2.00000 140 -6.2400 2.00000 141 -6.2153 2.00000 142 -6.1998 2.00000 143 -6.0779 2.00000 144 -6.0760 2.00000 145 -5.9503 2.00000 146 -5.9326 2.00000 147 -5.7391 2.00000 148 -5.7167 2.00000 149 -5.3278 2.00000 150 -5.3062 2.00000 151 -5.1917 2.00000 152 -5.1402 2.00000 153 -4.9182 2.00000 154 -4.9017 2.00000 155 -4.8645 2.00000 156 -4.8170 2.00000 157 -4.7600 2.00000 158 -4.7193 2.00000 159 -4.5676 2.00000 160 -4.5634 2.00000 161 -4.5021 2.00000 162 -4.4802 2.00000 163 -4.4229 2.00000 164 -4.4056 2.00000 165 -4.3196 2.00000 166 -4.3182 2.00000 167 -4.1405 2.00000 168 -4.1111 2.00000 169 -3.8087 2.00000 170 -3.7608 2.00000 171 -3.7088 2.00000 172 -3.6693 2.00000 173 -3.6206 2.00000 174 -3.5912 2.00000 175 -3.5531 2.00000 176 -3.5004 2.00000 177 -3.4669 2.00000 178 -3.4420 2.00000 179 -3.3885 2.00000 180 -3.3720 2.00000 181 -3.2561 2.00000 182 -3.2559 2.00000 183 -3.2308 2.00000 184 -3.2174 2.00000 185 -3.1729 2.00000 186 -3.1603 2.00000 187 -3.1601 2.00000 188 -3.1525 2.00000 189 -3.1173 2.00000 190 -3.0913 2.00000 191 -3.0467 2.00000 192 -2.9693 2.00000 193 -2.9672 2.00000 194 -2.9339 2.00000 195 -2.9117 2.00000 196 -2.8943 2.00000 197 -2.8628 2.00000 198 -2.8279 2.00000 199 -2.8006 2.00000 200 -2.7394 2.00000 201 -2.6927 2.00000 202 -2.6830 2.00000 203 -2.5841 2.00000 204 -2.5644 2.00000 205 -2.5504 2.00000 206 -2.5451 2.00000 207 -2.5136 2.00000 208 -2.4993 2.00000 209 -2.4188 2.00000 210 -2.3855 2.00000 211 -2.3048 2.00000 212 -2.3043 2.00000 213 -2.2283 2.00000 214 -2.2196 2.00000 215 -2.1954 2.00000 216 -2.1705 2.00000 217 -2.1339 2.00000 218 -2.1154 2.00000 219 -2.1020 2.00000 220 -1.9990 2.00000 221 -1.9851 2.00000 222 -1.9539 2.00000 223 -1.8774 2.00000 224 -1.7851 2.00000 225 -1.7845 2.00000 226 -1.7599 2.00000 227 -1.7311 2.00000 228 -1.7205 2.00000 229 -1.5807 2.00000 230 -1.5800 2.00000 231 -1.5164 2.00000 232 -1.5109 2.00000 233 -1.4955 2.00000 234 -1.4448 2.00000 235 -1.3928 2.00000 236 -1.3825 2.00000 237 -1.3088 2.00000 238 -1.2622 2.00000 239 -1.2615 2.00000 240 -1.1923 2.00000 241 -1.1854 2.00000 242 -1.1663 2.00000 243 -1.1584 2.00000 244 -1.1387 2.00000 245 -1.1279 2.00000 246 -1.0934 2.00000 247 -1.0875 2.00000 248 -1.0757 2.00000 249 -1.0267 2.00000 250 -1.0097 2.00000 251 -1.0005 2.00000 252 -0.9876 2.00000 253 -0.9825 2.00000 254 -0.9599 2.00000 255 -0.9218 2.00000 256 -0.9143 2.00000 257 -0.8993 2.00000 258 -0.8860 2.00000 259 -0.8759 2.00000 260 -0.8536 2.00000 261 -0.8473 2.00000 262 -0.8225 2.00000 263 -0.7998 2.00000 264 -0.7796 2.00000 265 -0.7695 2.00000 266 -0.7689 2.00000 267 -0.7658 2.00000 268 -0.7575 2.00000 269 -0.7115 2.00000 270 -0.7099 2.00000 271 -0.6756 2.00000 272 -0.6408 2.00000 273 -0.6400 2.00000 274 -0.6128 2.00000 275 -0.5722 2.00000 276 -0.5618 2.00000 277 -0.5512 2.00000 278 -0.4936 2.00000 279 -0.3515 2.00000 280 -0.3412 2.00000 281 5.0276 0.00000 282 5.1754 0.00000 283 6.1055 0.00000 284 6.2101 0.00000 285 6.4575 0.00000 286 6.6441 0.00000 287 6.6559 0.00000 288 6.7586 0.00000 289 6.9161 0.00000 290 7.0135 0.00000 291 7.1138 0.00000 292 7.2026 0.00000 293 7.2704 0.00000 294 7.3119 0.00000 295 7.3213 0.00000 296 7.3456 0.00000 297 7.3913 0.00000 298 7.5138 0.00000 299 7.5557 0.00000 300 7.5766 0.00000 301 7.6406 0.00000 302 7.6427 0.00000 303 7.7201 0.00000 304 7.7550 0.00000 305 7.7864 0.00000 306 7.7980 0.00000 307 7.8831 0.00000 308 7.9263 0.00000 309 7.9343 0.00000 310 7.9486 0.00000 311 7.9689 0.00000 312 8.0179 0.00000 313 8.0586 0.00000 314 8.0591 0.00000 315 8.0890 0.00000 316 8.1185 0.00000 317 8.1554 0.00000 318 8.2108 0.00000 319 8.2224 0.00000 320 8.2616 0.00000 321 8.3256 0.00000 322 8.3452 0.00000 323 8.3741 0.00000 324 8.4181 0.00000 325 8.4432 0.00000 326 8.4726 0.00000 327 8.4922 0.00000 328 8.5108 0.00000 329 8.5539 0.00000 330 8.5551 0.00000 331 8.5654 0.00000 332 8.6527 0.00000 333 8.6537 0.00000 334 8.7019 0.00000 335 8.7333 0.00000 336 8.7952 0.00000 337 8.8004 0.00000 338 8.8549 0.00000 339 8.8741 0.00000 340 8.9426 0.00000 341 8.9497 0.00000 342 8.9953 0.00000 343 9.0072 0.00000 344 9.0453 0.00000 345 9.0470 0.00000 346 9.0485 0.00000 347 9.1416 0.00000 348 9.1761 0.00000 349 9.1950 0.00000 350 9.2152 0.00000 351 9.2384 0.00000 352 9.2492 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9466 2.00000 2 -27.9466 2.00000 3 -27.6563 2.00000 4 -27.6562 2.00000 5 -27.5391 2.00000 6 -27.5390 2.00000 7 -27.5335 2.00000 8 -27.5333 2.00000 9 -23.4329 2.00000 10 -23.4266 2.00000 11 -23.3677 2.00000 12 -23.3611 2.00000 13 -23.1235 2.00000 14 -23.1159 2.00000 15 -23.0608 2.00000 16 -23.0581 2.00000 17 -19.9333 2.00000 18 -19.8881 2.00000 19 -19.8874 2.00000 20 -19.8405 2.00000 21 -19.7780 2.00000 22 -19.7613 2.00000 23 -19.7521 2.00000 24 -19.7506 2.00000 25 -19.6807 2.00000 26 -19.6652 2.00000 27 -19.6614 2.00000 28 -19.6527 2.00000 29 -19.5599 2.00000 30 -19.5508 2.00000 31 -19.5403 2.00000 32 -19.5296 2.00000 33 -19.5289 2.00000 34 -19.5239 2.00000 35 -19.4850 2.00000 36 -19.4848 2.00000 37 -19.2729 2.00000 38 -19.2462 2.00000 39 -19.2061 2.00000 40 -19.2016 2.00000 41 -19.1890 2.00000 42 -19.1794 2.00000 43 -19.1697 2.00000 44 -19.1619 2.00000 45 -19.1600 2.00000 46 -19.1502 2.00000 47 -19.0823 2.00000 48 -19.0796 2.00000 49 -19.0611 2.00000 50 -19.0402 2.00000 51 -18.9685 2.00000 52 -18.9305 2.00000 53 -18.9294 2.00000 54 -18.9239 2.00000 55 -18.8904 2.00000 56 -18.8725 2.00000 57 -18.8713 2.00000 58 -18.8704 2.00000 59 -18.8276 2.00000 60 -18.8058 2.00000 61 -18.7707 2.00000 62 -18.7451 2.00000 63 -13.3957 2.00000 64 -13.3941 2.00000 65 -12.8336 2.00000 66 -12.8270 2.00000 67 -12.7935 2.00000 68 -12.7900 2.00000 69 -12.6876 2.00000 70 -12.6841 2.00000 71 -11.4652 2.00000 72 -11.4642 2.00000 73 -11.4511 2.00000 74 -11.4505 2.00000 75 -11.4204 2.00000 76 -11.4202 2.00000 77 -11.1931 2.00000 78 -11.1904 2.00000 79 -11.1664 2.00000 80 -11.1629 2.00000 81 -11.1550 2.00000 82 -11.1531 2.00000 83 -11.1202 2.00000 84 -11.1098 2.00000 85 -11.0920 2.00000 86 -11.0871 2.00000 87 -11.0583 2.00000 88 -11.0549 2.00000 89 -11.0393 2.00000 90 -11.0324 2.00000 91 -11.0311 2.00000 92 -11.0311 2.00000 93 -11.0197 2.00000 94 -11.0176 2.00000 95 -9.4546 2.00000 96 -9.2759 2.00000 97 -9.2443 2.00000 98 -9.0938 2.00000 99 -9.0522 2.00000 100 -8.8698 2.00000 101 -8.8625 2.00000 102 -8.6277 2.00000 103 -7.9868 2.00000 104 -7.8484 2.00000 105 -7.8177 2.00000 106 -7.7171 2.00000 107 -7.6804 2.00000 108 -7.6653 2.00000 109 -7.6388 2.00000 110 -7.6205 2.00000 111 -7.6099 2.00000 112 -7.4711 2.00000 113 -7.4389 2.00000 114 -7.4329 2.00000 115 -7.4286 2.00000 116 -7.4005 2.00000 117 -7.3718 2.00000 118 -7.3534 2.00000 119 -7.2911 2.00000 120 -7.2703 2.00000 121 -7.2490 2.00000 122 -7.2454 2.00000 123 -7.1843 2.00000 124 -7.0720 2.00000 125 -7.0048 2.00000 126 -6.9749 2.00000 127 -6.9668 2.00000 128 -6.8800 2.00000 129 -6.8077 2.00000 130 -6.7508 2.00000 131 -6.6370 2.00000 132 -6.6209 2.00000 133 -6.6047 2.00000 134 -6.5566 2.00000 135 -6.5277 2.00000 136 -6.5061 2.00000 137 -6.4208 2.00000 138 -6.3644 2.00000 139 -6.3374 2.00000 140 -6.2295 2.00000 141 -6.2152 2.00000 142 -6.1934 2.00000 143 -6.0869 2.00000 144 -6.0703 2.00000 145 -5.9600 2.00000 146 -5.9201 2.00000 147 -5.7303 2.00000 148 -5.7265 2.00000 149 -5.3540 2.00000 150 -5.2580 2.00000 151 -5.2164 2.00000 152 -5.1355 2.00000 153 -4.9342 2.00000 154 -4.9150 2.00000 155 -4.8276 2.00000 156 -4.8180 2.00000 157 -4.7716 2.00000 158 -4.6753 2.00000 159 -4.6265 2.00000 160 -4.5526 2.00000 161 -4.4910 2.00000 162 -4.4728 2.00000 163 -4.4582 2.00000 164 -4.3693 2.00000 165 -4.3329 2.00000 166 -4.3233 2.00000 167 -4.1475 2.00000 168 -4.1057 2.00000 169 -3.8246 2.00000 170 -3.7372 2.00000 171 -3.7297 2.00000 172 -3.6647 2.00000 173 -3.6151 2.00000 174 -3.6136 2.00000 175 -3.5013 2.00000 176 -3.5005 2.00000 177 -3.4983 2.00000 178 -3.4019 2.00000 179 -3.4014 2.00000 180 -3.3893 2.00000 181 -3.2898 2.00000 182 -3.2582 2.00000 183 -3.2236 2.00000 184 -3.2229 2.00000 185 -3.1878 2.00000 186 -3.1553 2.00000 187 -3.1443 2.00000 188 -3.1349 2.00000 189 -3.0977 2.00000 190 -3.0921 2.00000 191 -3.0516 2.00000 192 -2.9968 2.00000 193 -2.9825 2.00000 194 -2.9268 2.00000 195 -2.8948 2.00000 196 -2.8770 2.00000 197 -2.8660 2.00000 198 -2.8201 2.00000 199 -2.7761 2.00000 200 -2.7394 2.00000 201 -2.7083 2.00000 202 -2.6596 2.00000 203 -2.5811 2.00000 204 -2.5764 2.00000 205 -2.5572 2.00000 206 -2.5433 2.00000 207 -2.5366 2.00000 208 -2.4824 2.00000 209 -2.4290 2.00000 210 -2.3851 2.00000 211 -2.3282 2.00000 212 -2.2747 2.00000 213 -2.2255 2.00000 214 -2.2035 2.00000 215 -2.1989 2.00000 216 -2.1789 2.00000 217 -2.1718 2.00000 218 -2.1124 2.00000 219 -2.0258 2.00000 220 -2.0176 2.00000 221 -1.9774 2.00000 222 -1.9667 2.00000 223 -1.9000 2.00000 224 -1.7908 2.00000 225 -1.7823 2.00000 226 -1.7651 2.00000 227 -1.7577 2.00000 228 -1.7099 2.00000 229 -1.5821 2.00000 230 -1.5666 2.00000 231 -1.5123 2.00000 232 -1.5066 2.00000 233 -1.5030 2.00000 234 -1.4386 2.00000 235 -1.3932 2.00000 236 -1.3765 2.00000 237 -1.3108 2.00000 238 -1.2615 2.00000 239 -1.2574 2.00000 240 -1.2276 2.00000 241 -1.1983 2.00000 242 -1.1752 2.00000 243 -1.1500 2.00000 244 -1.1489 2.00000 245 -1.1122 2.00000 246 -1.1047 2.00000 247 -1.0547 2.00000 248 -1.0477 2.00000 249 -1.0354 2.00000 250 -1.0316 2.00000 251 -0.9994 2.00000 252 -0.9885 2.00000 253 -0.9732 2.00000 254 -0.9373 2.00000 255 -0.9342 2.00000 256 -0.9011 2.00000 257 -0.8982 2.00000 258 -0.8856 2.00000 259 -0.8838 2.00000 260 -0.8702 2.00000 261 -0.8526 2.00000 262 -0.8384 2.00000 263 -0.8158 2.00000 264 -0.7922 2.00000 265 -0.7865 2.00000 266 -0.7610 2.00000 267 -0.7479 2.00000 268 -0.7236 2.00000 269 -0.7043 2.00000 270 -0.6964 2.00000 271 -0.6743 2.00000 272 -0.6575 2.00000 273 -0.6445 2.00000 274 -0.6115 2.00000 275 -0.5849 2.00000 276 -0.5624 2.00000 277 -0.5539 2.00000 278 -0.4931 2.00000 279 -0.3475 2.00000 280 -0.3352 2.00000 281 5.2179 0.00000 282 5.4020 0.00000 283 5.4341 0.00000 284 6.0041 0.00000 285 6.5895 0.00000 286 6.6557 0.00000 287 6.8758 0.00000 288 6.9215 0.00000 289 6.9858 0.00000 290 7.0788 0.00000 291 7.1396 0.00000 292 7.1465 0.00000 293 7.2994 0.00000 294 7.3432 0.00000 295 7.3636 0.00000 296 7.3891 0.00000 297 7.3920 0.00000 298 7.4222 0.00000 299 7.4402 0.00000 300 7.5352 0.00000 301 7.6072 0.00000 302 7.7159 0.00000 303 7.7474 0.00000 304 7.7869 0.00000 305 7.8182 0.00000 306 7.8434 0.00000 307 7.8764 0.00000 308 7.8872 0.00000 309 7.8980 0.00000 310 7.9700 0.00000 311 7.9956 0.00000 312 8.0065 0.00000 313 8.0473 0.00000 314 8.0627 0.00000 315 8.0933 0.00000 316 8.1007 0.00000 317 8.1425 0.00000 318 8.1557 0.00000 319 8.1790 0.00000 320 8.2604 0.00000 321 8.2644 0.00000 322 8.2962 0.00000 323 8.3832 0.00000 324 8.4221 0.00000 325 8.4260 0.00000 326 8.4848 0.00000 327 8.5107 0.00000 328 8.5357 0.00000 329 8.5491 0.00000 330 8.5848 0.00000 331 8.6598 0.00000 332 8.6991 0.00000 333 8.7141 0.00000 334 8.7392 0.00000 335 8.7541 0.00000 336 8.7631 0.00000 337 8.7858 0.00000 338 8.7916 0.00000 339 8.8066 0.00000 340 8.8454 0.00000 341 8.8995 0.00000 342 8.9369 0.00000 343 8.9571 0.00000 344 9.0148 0.00000 345 9.0568 0.00000 346 9.0670 0.00000 347 9.0784 0.00000 348 9.1531 0.00000 349 9.1729 0.00000 350 9.1773 0.00000 351 9.2398 0.00000 352 9.2477 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9466 2.00000 2 -27.9466 2.00000 3 -27.6563 2.00000 4 -27.6562 2.00000 5 -27.5390 2.00000 6 -27.5390 2.00000 7 -27.5335 2.00000 8 -27.5333 2.00000 9 -23.4342 2.00000 10 -23.4246 2.00000 11 -23.3658 2.00000 12 -23.3626 2.00000 13 -23.1229 2.00000 14 -23.1172 2.00000 15 -23.0619 2.00000 16 -23.0572 2.00000 17 -19.9416 2.00000 18 -19.9020 2.00000 19 -19.8812 2.00000 20 -19.8278 2.00000 21 -19.7761 2.00000 22 -19.7710 2.00000 23 -19.7444 2.00000 24 -19.7442 2.00000 25 -19.6777 2.00000 26 -19.6615 2.00000 27 -19.6590 2.00000 28 -19.6566 2.00000 29 -19.5693 2.00000 30 -19.5662 2.00000 31 -19.5388 2.00000 32 -19.5303 2.00000 33 -19.5299 2.00000 34 -19.4989 2.00000 35 -19.4890 2.00000 36 -19.4835 2.00000 37 -19.2729 2.00000 38 -19.2418 2.00000 39 -19.1982 2.00000 40 -19.1958 2.00000 41 -19.1925 2.00000 42 -19.1786 2.00000 43 -19.1703 2.00000 44 -19.1658 2.00000 45 -19.1527 2.00000 46 -19.1462 2.00000 47 -19.0893 2.00000 48 -19.0819 2.00000 49 -19.0735 2.00000 50 -19.0322 2.00000 51 -18.9664 2.00000 52 -18.9335 2.00000 53 -18.9303 2.00000 54 -18.9266 2.00000 55 -18.8896 2.00000 56 -18.8756 2.00000 57 -18.8742 2.00000 58 -18.8721 2.00000 59 -18.8272 2.00000 60 -18.8044 2.00000 61 -18.7700 2.00000 62 -18.7453 2.00000 63 -13.3983 2.00000 64 -13.3977 2.00000 65 -12.8342 2.00000 66 -12.8285 2.00000 67 -12.7848 2.00000 68 -12.7832 2.00000 69 -12.6879 2.00000 70 -12.6834 2.00000 71 -11.4658 2.00000 72 -11.4651 2.00000 73 -11.4521 2.00000 74 -11.4500 2.00000 75 -11.4246 2.00000 76 -11.4239 2.00000 77 -11.1927 2.00000 78 -11.1899 2.00000 79 -11.1673 2.00000 80 -11.1621 2.00000 81 -11.1536 2.00000 82 -11.1536 2.00000 83 -11.1213 2.00000 84 -11.1109 2.00000 85 -11.0923 2.00000 86 -11.0859 2.00000 87 -11.0583 2.00000 88 -11.0547 2.00000 89 -11.0380 2.00000 90 -11.0331 2.00000 91 -11.0320 2.00000 92 -11.0316 2.00000 93 -11.0201 2.00000 94 -11.0168 2.00000 95 -9.4110 2.00000 96 -9.2201 2.00000 97 -9.2067 2.00000 98 -9.1153 2.00000 99 -9.0231 2.00000 100 -8.9103 2.00000 101 -8.9015 2.00000 102 -8.7410 2.00000 103 -7.9537 2.00000 104 -7.8886 2.00000 105 -7.8707 2.00000 106 -7.7019 2.00000 107 -7.6966 2.00000 108 -7.6748 2.00000 109 -7.6263 2.00000 110 -7.6073 2.00000 111 -7.5807 2.00000 112 -7.5031 2.00000 113 -7.4635 2.00000 114 -7.4625 2.00000 115 -7.4269 2.00000 116 -7.4012 2.00000 117 -7.3569 2.00000 118 -7.3474 2.00000 119 -7.3027 2.00000 120 -7.2841 2.00000 121 -7.2528 2.00000 122 -7.1650 2.00000 123 -7.1594 2.00000 124 -7.0959 2.00000 125 -7.0486 2.00000 126 -6.9331 2.00000 127 -6.8923 2.00000 128 -6.8826 2.00000 129 -6.7437 2.00000 130 -6.7297 2.00000 131 -6.6957 2.00000 132 -6.6461 2.00000 133 -6.5706 2.00000 134 -6.5631 2.00000 135 -6.5346 2.00000 136 -6.4919 2.00000 137 -6.3755 2.00000 138 -6.3321 2.00000 139 -6.2963 2.00000 140 -6.2709 2.00000 141 -6.2653 2.00000 142 -6.1539 2.00000 143 -6.1365 2.00000 144 -6.1253 2.00000 145 -5.9471 2.00000 146 -5.9329 2.00000 147 -5.7416 2.00000 148 -5.7050 2.00000 149 -5.3470 2.00000 150 -5.2694 2.00000 151 -5.1501 2.00000 152 -5.1273 2.00000 153 -4.9745 2.00000 154 -4.8986 2.00000 155 -4.8307 2.00000 156 -4.8261 2.00000 157 -4.8110 2.00000 158 -4.6578 2.00000 159 -4.5974 2.00000 160 -4.5643 2.00000 161 -4.5272 2.00000 162 -4.5062 2.00000 163 -4.4416 2.00000 164 -4.3604 2.00000 165 -4.3021 2.00000 166 -4.2647 2.00000 167 -4.2200 2.00000 168 -4.1995 2.00000 169 -3.8031 2.00000 170 -3.7853 2.00000 171 -3.7578 2.00000 172 -3.6239 2.00000 173 -3.5914 2.00000 174 -3.5533 2.00000 175 -3.4683 2.00000 176 -3.4318 2.00000 177 -3.4039 2.00000 178 -3.3430 2.00000 179 -3.3401 2.00000 180 -3.3151 2.00000 181 -3.3114 2.00000 182 -3.2414 2.00000 183 -3.2083 2.00000 184 -3.2023 2.00000 185 -3.1759 2.00000 186 -3.1677 2.00000 187 -3.1500 2.00000 188 -3.1363 2.00000 189 -3.1076 2.00000 190 -3.0921 2.00000 191 -3.0654 2.00000 192 -3.0529 2.00000 193 -3.0098 2.00000 194 -2.9634 2.00000 195 -2.9353 2.00000 196 -2.9019 2.00000 197 -2.8986 2.00000 198 -2.8576 2.00000 199 -2.7963 2.00000 200 -2.7766 2.00000 201 -2.7224 2.00000 202 -2.6518 2.00000 203 -2.6300 2.00000 204 -2.6106 2.00000 205 -2.6099 2.00000 206 -2.5982 2.00000 207 -2.5385 2.00000 208 -2.5242 2.00000 209 -2.4045 2.00000 210 -2.3914 2.00000 211 -2.2999 2.00000 212 -2.2494 2.00000 213 -2.2434 2.00000 214 -2.2148 2.00000 215 -2.1894 2.00000 216 -2.1877 2.00000 217 -2.1364 2.00000 218 -2.0385 2.00000 219 -2.0095 2.00000 220 -1.9755 2.00000 221 -1.9478 2.00000 222 -1.9409 2.00000 223 -1.8664 2.00000 224 -1.7889 2.00000 225 -1.7708 2.00000 226 -1.7635 2.00000 227 -1.7456 2.00000 228 -1.7368 2.00000 229 -1.5552 2.00000 230 -1.5540 2.00000 231 -1.5136 2.00000 232 -1.5106 2.00000 233 -1.5002 2.00000 234 -1.4616 2.00000 235 -1.4156 2.00000 236 -1.3957 2.00000 237 -1.3033 2.00000 238 -1.2900 2.00000 239 -1.2590 2.00000 240 -1.1948 2.00000 241 -1.1753 2.00000 242 -1.1540 2.00000 243 -1.1533 2.00000 244 -1.1471 2.00000 245 -1.1322 2.00000 246 -1.0968 2.00000 247 -1.0663 2.00000 248 -1.0417 2.00000 249 -1.0381 2.00000 250 -1.0349 2.00000 251 -0.9904 2.00000 252 -0.9567 2.00000 253 -0.9535 2.00000 254 -0.9468 2.00000 255 -0.9332 2.00000 256 -0.9095 2.00000 257 -0.9001 2.00000 258 -0.8983 2.00000 259 -0.8833 2.00000 260 -0.8740 2.00000 261 -0.8709 2.00000 262 -0.8511 2.00000 263 -0.8326 2.00000 264 -0.8156 2.00000 265 -0.8003 2.00000 266 -0.7742 2.00000 267 -0.7497 2.00000 268 -0.7494 2.00000 269 -0.7237 2.00000 270 -0.7094 2.00000 271 -0.7010 2.00000 272 -0.6481 2.00000 273 -0.6432 2.00000 274 -0.6301 2.00000 275 -0.5698 2.00000 276 -0.5677 2.00000 277 -0.5459 2.00000 278 -0.5427 2.00000 279 -0.3471 2.00000 280 -0.3221 2.00000 281 5.2567 0.00000 282 5.4513 0.00000 283 6.2335 0.00000 284 6.2504 0.00000 285 6.3427 0.00000 286 6.4465 0.00000 287 6.6357 0.00000 288 6.7936 0.00000 289 6.8099 0.00000 290 6.8768 0.00000 291 7.0251 0.00000 292 7.0786 0.00000 293 7.1136 0.00000 294 7.1462 0.00000 295 7.2840 0.00000 296 7.3136 0.00000 297 7.3187 0.00000 298 7.3415 0.00000 299 7.3747 0.00000 300 7.6129 0.00000 301 7.6159 0.00000 302 7.6283 0.00000 303 7.7284 0.00000 304 7.7632 0.00000 305 7.7753 0.00000 306 7.8358 0.00000 307 7.8777 0.00000 308 7.9524 0.00000 309 7.9547 0.00000 310 8.0350 0.00000 311 8.0602 0.00000 312 8.0604 0.00000 313 8.0629 0.00000 314 8.0916 0.00000 315 8.1197 0.00000 316 8.1959 0.00000 317 8.2432 0.00000 318 8.2452 0.00000 319 8.2651 0.00000 320 8.2887 0.00000 321 8.3492 0.00000 322 8.4077 0.00000 323 8.4233 0.00000 324 8.4406 0.00000 325 8.4824 0.00000 326 8.4909 0.00000 327 8.5367 0.00000 328 8.5845 0.00000 329 8.5940 0.00000 330 8.6030 0.00000 331 8.6047 0.00000 332 8.7635 0.00000 333 8.7780 0.00000 334 8.7945 0.00000 335 8.7962 0.00000 336 8.8092 0.00000 337 8.8394 0.00000 338 8.8860 0.00000 339 8.8929 0.00000 340 8.9073 0.00000 341 8.9255 0.00000 342 8.9619 0.00000 343 8.9668 0.00000 344 8.9861 0.00000 345 9.0745 0.00000 346 9.1019 0.00000 347 9.1121 0.00000 348 9.1260 0.00000 349 9.1264 0.00000 350 9.1285 0.00000 351 9.2289 0.00000 352 9.2698 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9466 2.00000 2 -27.9466 2.00000 3 -27.6563 2.00000 4 -27.6563 2.00000 5 -27.5390 2.00000 6 -27.5390 2.00000 7 -27.5334 2.00000 8 -27.5334 2.00000 9 -23.4334 2.00000 10 -23.4255 2.00000 11 -23.3667 2.00000 12 -23.3618 2.00000 13 -23.1234 2.00000 14 -23.1167 2.00000 15 -23.0615 2.00000 16 -23.0577 2.00000 17 -19.9413 2.00000 18 -19.9026 2.00000 19 -19.8813 2.00000 20 -19.8283 2.00000 21 -19.7734 2.00000 22 -19.7694 2.00000 23 -19.7470 2.00000 24 -19.7466 2.00000 25 -19.6720 2.00000 26 -19.6619 2.00000 27 -19.6614 2.00000 28 -19.6595 2.00000 29 -19.5717 2.00000 30 -19.5636 2.00000 31 -19.5406 2.00000 32 -19.5306 2.00000 33 -19.5268 2.00000 34 -19.5038 2.00000 35 -19.4864 2.00000 36 -19.4827 2.00000 37 -19.2700 2.00000 38 -19.2441 2.00000 39 -19.2005 2.00000 40 -19.1959 2.00000 41 -19.1934 2.00000 42 -19.1788 2.00000 43 -19.1687 2.00000 44 -19.1681 2.00000 45 -19.1533 2.00000 46 -19.1462 2.00000 47 -19.0861 2.00000 48 -19.0779 2.00000 49 -19.0710 2.00000 50 -19.0384 2.00000 51 -18.9674 2.00000 52 -18.9335 2.00000 53 -18.9295 2.00000 54 -18.9271 2.00000 55 -18.8902 2.00000 56 -18.8761 2.00000 57 -18.8738 2.00000 58 -18.8711 2.00000 59 -18.8270 2.00000 60 -18.8048 2.00000 61 -18.7703 2.00000 62 -18.7454 2.00000 63 -13.3981 2.00000 64 -13.3978 2.00000 65 -12.8315 2.00000 66 -12.8314 2.00000 67 -12.7841 2.00000 68 -12.7837 2.00000 69 -12.6855 2.00000 70 -12.6854 2.00000 71 -11.4658 2.00000 72 -11.4654 2.00000 73 -11.4514 2.00000 74 -11.4506 2.00000 75 -11.4244 2.00000 76 -11.4241 2.00000 77 -11.1914 2.00000 78 -11.1914 2.00000 79 -11.1661 2.00000 80 -11.1656 2.00000 81 -11.1529 2.00000 82 -11.1523 2.00000 83 -11.1167 2.00000 84 -11.1167 2.00000 85 -11.0886 2.00000 86 -11.0886 2.00000 87 -11.0564 2.00000 88 -11.0563 2.00000 89 -11.0360 2.00000 90 -11.0358 2.00000 91 -11.0319 2.00000 92 -11.0317 2.00000 93 -11.0183 2.00000 94 -11.0182 2.00000 95 -9.4108 2.00000 96 -9.2198 2.00000 97 -9.2050 2.00000 98 -9.1091 2.00000 99 -9.0250 2.00000 100 -8.9194 2.00000 101 -8.9027 2.00000 102 -8.7370 2.00000 103 -7.9526 2.00000 104 -7.8918 2.00000 105 -7.8685 2.00000 106 -7.7054 2.00000 107 -7.7040 2.00000 108 -7.6484 2.00000 109 -7.6321 2.00000 110 -7.6082 2.00000 111 -7.5750 2.00000 112 -7.5613 2.00000 113 -7.4722 2.00000 114 -7.4209 2.00000 115 -7.4001 2.00000 116 -7.3885 2.00000 117 -7.3706 2.00000 118 -7.3560 2.00000 119 -7.2903 2.00000 120 -7.2803 2.00000 121 -7.2526 2.00000 122 -7.1775 2.00000 123 -7.1660 2.00000 124 -7.0951 2.00000 125 -7.0557 2.00000 126 -6.9270 2.00000 127 -6.8903 2.00000 128 -6.8811 2.00000 129 -6.7555 2.00000 130 -6.7193 2.00000 131 -6.6997 2.00000 132 -6.6707 2.00000 133 -6.5700 2.00000 134 -6.5479 2.00000 135 -6.5263 2.00000 136 -6.5177 2.00000 137 -6.3587 2.00000 138 -6.3015 2.00000 139 -6.2958 2.00000 140 -6.2907 2.00000 141 -6.2623 2.00000 142 -6.1489 2.00000 143 -6.1408 2.00000 144 -6.1364 2.00000 145 -5.9451 2.00000 146 -5.9337 2.00000 147 -5.7314 2.00000 148 -5.7160 2.00000 149 -5.3218 2.00000 150 -5.2800 2.00000 151 -5.1543 2.00000 152 -5.1474 2.00000 153 -4.9360 2.00000 154 -4.9286 2.00000 155 -4.8533 2.00000 156 -4.8242 2.00000 157 -4.7441 2.00000 158 -4.7214 2.00000 159 -4.5634 2.00000 160 -4.5406 2.00000 161 -4.5402 2.00000 162 -4.5156 2.00000 163 -4.4203 2.00000 164 -4.4089 2.00000 165 -4.2990 2.00000 166 -4.2727 2.00000 167 -4.2247 2.00000 168 -4.1947 2.00000 169 -3.8116 2.00000 170 -3.7875 2.00000 171 -3.7463 2.00000 172 -3.6077 2.00000 173 -3.5803 2.00000 174 -3.5768 2.00000 175 -3.4820 2.00000 176 -3.4165 2.00000 177 -3.3800 2.00000 178 -3.3450 2.00000 179 -3.3362 2.00000 180 -3.3360 2.00000 181 -3.3214 2.00000 182 -3.2255 2.00000 183 -3.2176 2.00000 184 -3.2132 2.00000 185 -3.1813 2.00000 186 -3.1677 2.00000 187 -3.1554 2.00000 188 -3.1156 2.00000 189 -3.1029 2.00000 190 -3.0877 2.00000 191 -3.0692 2.00000 192 -3.0340 2.00000 193 -3.0250 2.00000 194 -2.9445 2.00000 195 -2.9260 2.00000 196 -2.9133 2.00000 197 -2.8820 2.00000 198 -2.8433 2.00000 199 -2.7866 2.00000 200 -2.7789 2.00000 201 -2.7229 2.00000 202 -2.7154 2.00000 203 -2.6325 2.00000 204 -2.6271 2.00000 205 -2.6008 2.00000 206 -2.5758 2.00000 207 -2.5412 2.00000 208 -2.5352 2.00000 209 -2.3974 2.00000 210 -2.3660 2.00000 211 -2.2856 2.00000 212 -2.2670 2.00000 213 -2.2322 2.00000 214 -2.2309 2.00000 215 -2.1864 2.00000 216 -2.1687 2.00000 217 -2.1580 2.00000 218 -2.0522 2.00000 219 -2.0188 2.00000 220 -1.9709 2.00000 221 -1.9554 2.00000 222 -1.9218 2.00000 223 -1.8735 2.00000 224 -1.7856 2.00000 225 -1.7764 2.00000 226 -1.7642 2.00000 227 -1.7579 2.00000 228 -1.7462 2.00000 229 -1.5566 2.00000 230 -1.5490 2.00000 231 -1.5207 2.00000 232 -1.5045 2.00000 233 -1.4735 2.00000 234 -1.4628 2.00000 235 -1.4202 2.00000 236 -1.3870 2.00000 237 -1.3082 2.00000 238 -1.2995 2.00000 239 -1.2571 2.00000 240 -1.1955 2.00000 241 -1.1699 2.00000 242 -1.1619 2.00000 243 -1.1520 2.00000 244 -1.1495 2.00000 245 -1.1174 2.00000 246 -1.1058 2.00000 247 -1.0801 2.00000 248 -1.0374 2.00000 249 -1.0263 2.00000 250 -1.0051 2.00000 251 -1.0033 2.00000 252 -0.9823 2.00000 253 -0.9667 2.00000 254 -0.9605 2.00000 255 -0.9499 2.00000 256 -0.9185 2.00000 257 -0.8910 2.00000 258 -0.8800 2.00000 259 -0.8741 2.00000 260 -0.8621 2.00000 261 -0.8549 2.00000 262 -0.8280 2.00000 263 -0.8132 2.00000 264 -0.8025 2.00000 265 -0.7989 2.00000 266 -0.7871 2.00000 267 -0.7721 2.00000 268 -0.7672 2.00000 269 -0.7176 2.00000 270 -0.7057 2.00000 271 -0.6908 2.00000 272 -0.6757 2.00000 273 -0.6376 2.00000 274 -0.6340 2.00000 275 -0.6044 2.00000 276 -0.5683 2.00000 277 -0.5588 2.00000 278 -0.4885 2.00000 279 -0.3474 2.00000 280 -0.3389 2.00000 281 5.4281 0.00000 282 5.6776 0.00000 283 5.8141 0.00000 284 5.8907 0.00000 285 6.4087 0.00000 286 6.4926 0.00000 287 6.6239 0.00000 288 6.7745 0.00000 289 6.7889 0.00000 290 6.9111 0.00000 291 7.0878 0.00000 292 7.0985 0.00000 293 7.1974 0.00000 294 7.2634 0.00000 295 7.3197 0.00000 296 7.3381 0.00000 297 7.3676 0.00000 298 7.4643 0.00000 299 7.5258 0.00000 300 7.5283 0.00000 301 7.5907 0.00000 302 7.6278 0.00000 303 7.6488 0.00000 304 7.7784 0.00000 305 7.8254 0.00000 306 7.8400 0.00000 307 7.9139 0.00000 308 7.9169 0.00000 309 7.9307 0.00000 310 7.9652 0.00000 311 8.0340 0.00000 312 8.0505 0.00000 313 8.0610 0.00000 314 8.1093 0.00000 315 8.1381 0.00000 316 8.1862 0.00000 317 8.2147 0.00000 318 8.2269 0.00000 319 8.2547 0.00000 320 8.2633 0.00000 321 8.3752 0.00000 322 8.3918 0.00000 323 8.4035 0.00000 324 8.4402 0.00000 325 8.4899 0.00000 326 8.4983 0.00000 327 8.5100 0.00000 328 8.5398 0.00000 329 8.5678 0.00000 330 8.5876 0.00000 331 8.6457 0.00000 332 8.6519 0.00000 333 8.6634 0.00000 334 8.7264 0.00000 335 8.7751 0.00000 336 8.8062 0.00000 337 8.8071 0.00000 338 8.8265 0.00000 339 8.8681 0.00000 340 8.9173 0.00000 341 8.9334 0.00000 342 9.0026 0.00000 343 9.0592 0.00000 344 9.0756 0.00000 345 9.0980 0.00000 346 9.1230 0.00000 347 9.1491 0.00000 348 9.1728 0.00000 349 9.1793 0.00000 350 9.1931 0.00000 351 9.2123 0.00000 352 9.2964 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9466 2.00000 2 -27.9466 2.00000 3 -27.6563 2.00000 4 -27.6562 2.00000 5 -27.5390 2.00000 6 -27.5390 2.00000 7 -27.5335 2.00000 8 -27.5333 2.00000 9 -23.4326 2.00000 10 -23.4263 2.00000 11 -23.3676 2.00000 12 -23.3609 2.00000 13 -23.1239 2.00000 14 -23.1162 2.00000 15 -23.0610 2.00000 16 -23.0583 2.00000 17 -19.9417 2.00000 18 -19.9020 2.00000 19 -19.8819 2.00000 20 -19.8264 2.00000 21 -19.7707 2.00000 22 -19.7707 2.00000 23 -19.7523 2.00000 24 -19.7459 2.00000 25 -19.6659 2.00000 26 -19.6631 2.00000 27 -19.6626 2.00000 28 -19.6615 2.00000 29 -19.5712 2.00000 30 -19.5645 2.00000 31 -19.5424 2.00000 32 -19.5270 2.00000 33 -19.5266 2.00000 34 -19.5082 2.00000 35 -19.4870 2.00000 36 -19.4799 2.00000 37 -19.2668 2.00000 38 -19.2456 2.00000 39 -19.2060 2.00000 40 -19.1985 2.00000 41 -19.1891 2.00000 42 -19.1789 2.00000 43 -19.1705 2.00000 44 -19.1668 2.00000 45 -19.1544 2.00000 46 -19.1462 2.00000 47 -19.0811 2.00000 48 -19.0755 2.00000 49 -19.0692 2.00000 50 -19.0431 2.00000 51 -18.9673 2.00000 52 -18.9336 2.00000 53 -18.9305 2.00000 54 -18.9275 2.00000 55 -18.8909 2.00000 56 -18.8766 2.00000 57 -18.8727 2.00000 58 -18.8705 2.00000 59 -18.8266 2.00000 60 -18.8051 2.00000 61 -18.7705 2.00000 62 -18.7453 2.00000 63 -13.3986 2.00000 64 -13.3974 2.00000 65 -12.8339 2.00000 66 -12.8289 2.00000 67 -12.7854 2.00000 68 -12.7823 2.00000 69 -12.6878 2.00000 70 -12.6832 2.00000 71 -11.4658 2.00000 72 -11.4655 2.00000 73 -11.4529 2.00000 74 -11.4491 2.00000 75 -11.4243 2.00000 76 -11.4241 2.00000 77 -11.1927 2.00000 78 -11.1900 2.00000 79 -11.1669 2.00000 80 -11.1631 2.00000 81 -11.1545 2.00000 82 -11.1531 2.00000 83 -11.1219 2.00000 84 -11.1103 2.00000 85 -11.0919 2.00000 86 -11.0869 2.00000 87 -11.0587 2.00000 88 -11.0541 2.00000 89 -11.0383 2.00000 90 -11.0327 2.00000 91 -11.0326 2.00000 92 -11.0314 2.00000 93 -11.0202 2.00000 94 -11.0166 2.00000 95 -9.4106 2.00000 96 -9.2185 2.00000 97 -9.2030 2.00000 98 -9.1011 2.00000 99 -9.0323 2.00000 100 -8.9201 2.00000 101 -8.9103 2.00000 102 -8.7324 2.00000 103 -7.9541 2.00000 104 -7.8912 2.00000 105 -7.8670 2.00000 106 -7.7174 2.00000 107 -7.6895 2.00000 108 -7.6530 2.00000 109 -7.6362 2.00000 110 -7.6130 2.00000 111 -7.6021 2.00000 112 -7.5039 2.00000 113 -7.4697 2.00000 114 -7.4557 2.00000 115 -7.4165 2.00000 116 -7.3844 2.00000 117 -7.3469 2.00000 118 -7.3255 2.00000 119 -7.2973 2.00000 120 -7.2725 2.00000 121 -7.2645 2.00000 122 -7.2007 2.00000 123 -7.1645 2.00000 124 -7.1063 2.00000 125 -7.0452 2.00000 126 -6.9189 2.00000 127 -6.8852 2.00000 128 -6.8667 2.00000 129 -6.7639 2.00000 130 -6.7518 2.00000 131 -6.6901 2.00000 132 -6.6254 2.00000 133 -6.6090 2.00000 134 -6.6059 2.00000 135 -6.5154 2.00000 136 -6.4843 2.00000 137 -6.3328 2.00000 138 -6.2997 2.00000 139 -6.2992 2.00000 140 -6.2931 2.00000 141 -6.2615 2.00000 142 -6.1726 2.00000 143 -6.1371 2.00000 144 -6.1237 2.00000 145 -5.9593 2.00000 146 -5.9165 2.00000 147 -5.7288 2.00000 148 -5.7245 2.00000 149 -5.3318 2.00000 150 -5.2233 2.00000 151 -5.1950 2.00000 152 -5.1437 2.00000 153 -4.9499 2.00000 154 -4.9251 2.00000 155 -4.8611 2.00000 156 -4.8100 2.00000 157 -4.7945 2.00000 158 -4.6542 2.00000 159 -4.5818 2.00000 160 -4.5287 2.00000 161 -4.5272 2.00000 162 -4.5263 2.00000 163 -4.4578 2.00000 164 -4.3992 2.00000 165 -4.2938 2.00000 166 -4.2798 2.00000 167 -4.2238 2.00000 168 -4.1997 2.00000 169 -3.8041 2.00000 170 -3.7868 2.00000 171 -3.7609 2.00000 172 -3.6051 2.00000 173 -3.6010 2.00000 174 -3.5444 2.00000 175 -3.4630 2.00000 176 -3.4019 2.00000 177 -3.3746 2.00000 178 -3.3711 2.00000 179 -3.3363 2.00000 180 -3.3291 2.00000 181 -3.3071 2.00000 182 -3.2614 2.00000 183 -3.2276 2.00000 184 -3.2040 2.00000 185 -3.1645 2.00000 186 -3.1549 2.00000 187 -3.1499 2.00000 188 -3.1263 2.00000 189 -3.0959 2.00000 190 -3.0824 2.00000 191 -3.0680 2.00000 192 -3.0365 2.00000 193 -3.0142 2.00000 194 -2.9596 2.00000 195 -2.9439 2.00000 196 -2.9409 2.00000 197 -2.8805 2.00000 198 -2.8173 2.00000 199 -2.8021 2.00000 200 -2.7675 2.00000 201 -2.7154 2.00000 202 -2.6988 2.00000 203 -2.6326 2.00000 204 -2.6271 2.00000 205 -2.6102 2.00000 206 -2.5612 2.00000 207 -2.5370 2.00000 208 -2.5289 2.00000 209 -2.4349 2.00000 210 -2.3525 2.00000 211 -2.2808 2.00000 212 -2.2612 2.00000 213 -2.2422 2.00000 214 -2.2260 2.00000 215 -2.1879 2.00000 216 -2.1633 2.00000 217 -2.1594 2.00000 218 -2.0627 2.00000 219 -2.0065 2.00000 220 -1.9778 2.00000 221 -1.9590 2.00000 222 -1.9315 2.00000 223 -1.8757 2.00000 224 -1.7864 2.00000 225 -1.7782 2.00000 226 -1.7721 2.00000 227 -1.7685 2.00000 228 -1.7455 2.00000 229 -1.5478 2.00000 230 -1.5477 2.00000 231 -1.5245 2.00000 232 -1.5021 2.00000 233 -1.4617 2.00000 234 -1.4592 2.00000 235 -1.4104 2.00000 236 -1.3856 2.00000 237 -1.3066 2.00000 238 -1.2898 2.00000 239 -1.2475 2.00000 240 -1.2280 2.00000 241 -1.1932 2.00000 242 -1.1876 2.00000 243 -1.1570 2.00000 244 -1.1435 2.00000 245 -1.1228 2.00000 246 -1.1227 2.00000 247 -1.0526 2.00000 248 -1.0520 2.00000 249 -1.0231 2.00000 250 -1.0019 2.00000 251 -0.9984 2.00000 252 -0.9633 2.00000 253 -0.9489 2.00000 254 -0.9264 2.00000 255 -0.9249 2.00000 256 -0.9097 2.00000 257 -0.9032 2.00000 258 -0.9020 2.00000 259 -0.8813 2.00000 260 -0.8603 2.00000 261 -0.8587 2.00000 262 -0.8368 2.00000 263 -0.8359 2.00000 264 -0.8088 2.00000 265 -0.8015 2.00000 266 -0.7856 2.00000 267 -0.7592 2.00000 268 -0.7376 2.00000 269 -0.7196 2.00000 270 -0.7144 2.00000 271 -0.6937 2.00000 272 -0.6523 2.00000 273 -0.6436 2.00000 274 -0.6372 2.00000 275 -0.6254 2.00000 276 -0.5945 2.00000 277 -0.5487 2.00000 278 -0.4876 2.00000 279 -0.3397 2.00000 280 -0.3365 2.00000 281 5.5205 0.00000 282 5.7008 0.00000 283 5.9500 0.00000 284 6.0104 0.00000 285 6.0722 0.00000 286 6.2152 0.00000 287 6.4054 0.00000 288 6.7050 0.00000 289 6.9949 0.00000 290 7.0199 0.00000 291 7.1913 0.00000 292 7.2140 0.00000 293 7.2406 0.00000 294 7.3160 0.00000 295 7.3396 0.00000 296 7.3650 0.00000 297 7.3985 0.00000 298 7.4071 0.00000 299 7.4570 0.00000 300 7.5848 0.00000 301 7.6035 0.00000 302 7.6593 0.00000 303 7.7747 0.00000 304 7.7803 0.00000 305 7.7866 0.00000 306 7.8450 0.00000 307 7.8690 0.00000 308 7.8915 0.00000 309 7.9393 0.00000 310 7.9957 0.00000 311 8.0004 0.00000 312 8.0827 0.00000 313 8.0854 0.00000 314 8.1304 0.00000 315 8.1516 0.00000 316 8.1550 0.00000 317 8.1753 0.00000 318 8.2484 0.00000 319 8.2589 0.00000 320 8.2678 0.00000 321 8.3137 0.00000 322 8.3513 0.00000 323 8.3876 0.00000 324 8.4096 0.00000 325 8.4259 0.00000 326 8.4453 0.00000 327 8.4773 0.00000 328 8.5491 0.00000 329 8.5667 0.00000 330 8.5856 0.00000 331 8.6195 0.00000 332 8.6417 0.00000 333 8.7161 0.00000 334 8.7575 0.00000 335 8.7863 0.00000 336 8.7969 0.00000 337 8.8071 0.00000 338 8.8656 0.00000 339 8.8751 0.00000 340 8.9014 0.00000 341 8.9237 0.00000 342 8.9294 0.00000 343 8.9442 0.00000 344 9.0694 0.00000 345 9.0758 0.00000 346 9.1301 0.00000 347 9.1754 0.00000 348 9.2445 0.00000 349 9.2622 0.00000 350 9.2706 0.00000 351 9.2836 0.00000 352 9.3004 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.161 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.161 -2.167 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.715 0.000 -0.000 -16.469 0.000 -0.000 -0.001 -0.001 0.000 -16.718 0.001 0.000 -16.473 0.001 -0.001 -0.002 -0.000 0.001 -16.717 -0.000 0.001 -16.472 0.000 0.000 -16.469 0.000 -0.000 -16.220 0.000 -0.000 -0.001 -0.001 0.000 -16.473 0.001 0.000 -16.223 0.001 -0.001 -0.002 -0.000 0.001 -16.472 -0.000 0.001 -16.223 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.028 0.000 0.019 0.028 0.000 0.000 0.001 -0.001 0.001 -0.006 0.227 0.000 0.095 0.022 0.000 -0.082 -0.007 0.000 0.000 0.000 -0.001 -0.001 0.000 0.000 3.454 0.000 0.000 -1.421 0.000 0.000 0.037 0.010 0.000 0.000 0.000 -0.019 0.095 0.000 3.257 0.007 0.000 -1.265 0.005 0.000 0.000 0.035 -0.013 -0.006 -0.028 0.022 0.000 0.007 3.315 0.000 0.005 -1.311 0.000 0.000 -0.019 -0.008 -0.010 0.000 0.000 -1.421 0.000 0.000 1.401 0.000 0.000 -0.029 -0.009 0.000 0.000 0.000 0.019 -0.082 0.000 -1.265 0.005 0.000 1.282 -0.016 0.000 0.000 -0.029 0.013 0.005 0.028 -0.007 0.000 0.005 -1.311 0.000 -0.016 1.316 0.000 0.000 0.015 0.008 0.011 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.000 0.000 0.035 -0.019 0.000 -0.029 0.015 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.013 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.006 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3001145 Edisp (eV): -12.75791 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1162.57239 1162.57239 1162.57239 Ewald -5484.87421 -8343.21114 -7271.71101 -0.00000 0.00000 379.07189 Hartree 5786.76638 3864.87159 4340.57499 0.00002 0.00004 250.32949 E(xc) -2509.73405 -2514.11508 -2510.71303 0.00015 0.00003 1.24386 Local -8598.84454 -4021.97657 -5360.04840 0.00168 -0.00006 -606.97971 n-local -688.22705 -697.10989 -688.11871 -0.01473 -0.00057 -1.99138 augment 157.48120 170.33606 155.75754 -0.00043 -0.00029 -0.53526 Kinetic 10188.51770 10393.40850 10184.88351 0.06432 0.00138 -21.87945 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.90097 -14.97852 -13.68807 -0.00000 0.00000 0.36955 ------------------------------------------------------------------------------------- Total -0.24315 -0.20267 -0.49080 0.00000 0.00000 -0.37101 in kB -0.26229 -0.21863 -0.52943 0.00000 0.00000 -0.40022 external pressure = -0.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1485.27 direct lattice vectors reciprocal lattice vectors 19.747501713 0.000000000 -0.073277056 0.050656235 -0.062611979 0.004559305 9.873750856 7.985692358 -0.036638528 0.000000000 0.125223957 0.000000000 -0.847990969 0.000000000 9.421617727 0.000393981 0.000000000 0.106174345 length of vectors 19.747637667 12.698959831 9.459702389 0.080666606 0.125223957 0.106175076 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.129E+03 0.120E-04 0.468E+02 0.128E+03 -.375E-11 -.473E+02 0.644E+00 0.271E-19 0.536E+00 -.295E-02 0.553E-06 -.342E-03 0.129E+03 -.120E-04 -.468E+02 -.128E+03 0.343E-11 0.473E+02 -.644E+00 -.271E-19 -.536E+00 0.295E-02 -.553E-06 0.342E-03 -.133E+03 -.328E-05 0.585E+02 0.133E+03 0.167E-10 -.585E+02 0.514E+00 0.000E+00 0.331E-01 0.930E-03 -.601E-06 -.677E-03 0.133E+03 0.328E-05 -.585E+02 -.133E+03 -.170E-10 0.585E+02 -.514E+00 0.000E+00 -.331E-01 -.930E-03 0.601E-06 0.677E-03 -.386E+02 -.781E+02 -.648E+02 0.380E+02 0.775E+02 0.654E+02 0.466E+00 0.593E+00 -.460E+00 -.364E-03 -.441E-02 0.201E-02 0.386E+02 -.781E+02 0.648E+02 -.380E+02 0.775E+02 -.654E+02 -.466E+00 0.593E+00 0.460E+00 0.364E-03 -.441E-02 -.201E-02 0.386E+02 0.781E+02 0.648E+02 -.380E+02 -.775E+02 -.654E+02 -.466E+00 -.593E+00 0.460E+00 0.364E-03 0.441E-02 -.201E-02 -.386E+02 0.781E+02 -.648E+02 0.380E+02 -.775E+02 0.654E+02 0.466E+00 -.593E+00 -.460E+00 -.364E-03 0.441E-02 0.201E-02 -.727E-12 0.104E-13 -.220E-11 0.157E-12 -.318E-13 0.595E-12 -.151E-27 0.000E+00 0.101E-27 0.731E-12 0.871E-13 0.134E-11 0.178E-13 0.146E-12 0.131E-13 -.623E-13 -.224E-13 -.252E-12 -.252E-28 0.000E+00 0.202E-27 0.267E-12 -.425E-12 -.116E-11 -.481E-13 -.303E-13 -.195E-13 -.366E-12 -.321E-12 0.681E-12 0.276E-29 0.000E+00 0.000E+00 0.231E-13 0.538E-12 0.127E-11 -.492E-12 -.384E-12 0.187E-11 -.771E-13 0.241E-13 0.361E-12 0.355E-29 0.000E+00 0.000E+00 -.522E-12 -.400E-13 0.157E-11 -.129E+01 0.143E+01 0.160E+01 0.124E+01 -.135E+01 -.194E+01 0.647E-01 -.543E-01 0.353E+00 -.248E-03 0.174E-03 0.302E-03 0.129E+01 0.143E+01 -.160E+01 -.124E+01 -.135E+01 0.194E+01 -.647E-01 -.543E-01 -.353E+00 0.248E-03 0.174E-03 -.302E-03 0.129E+01 -.143E+01 -.160E+01 -.124E+01 0.135E+01 0.194E+01 -.647E-01 0.543E-01 -.353E+00 0.248E-03 -.174E-03 -.302E-03 -.129E+01 -.143E+01 0.160E+01 0.124E+01 0.135E+01 -.194E+01 0.647E-01 0.543E-01 0.353E+00 -.248E-03 -.174E-03 0.302E-03 -.550E+02 0.597E+00 -.290E+01 0.539E+02 -.231E+01 0.355E+01 0.105E+01 0.173E+01 -.668E+00 -.306E-02 0.316E-03 0.193E-03 0.550E+02 0.597E+00 0.290E+01 -.539E+02 -.231E+01 -.355E+01 -.105E+01 0.173E+01 0.668E+00 0.306E-02 0.316E-03 -.194E-03 0.550E+02 -.597E+00 0.290E+01 -.539E+02 0.231E+01 -.355E+01 -.105E+01 -.173E+01 0.668E+00 0.306E-02 -.316E-03 -.193E-03 -.550E+02 -.597E+00 -.290E+01 0.539E+02 0.231E+01 0.355E+01 0.105E+01 -.173E+01 -.668E+00 -.306E-02 -.316E-03 0.194E-03 0.502E+02 0.424E+01 0.109E+02 -.528E+02 -.287E+01 -.110E+02 0.254E+01 -.140E+01 0.389E-01 0.117E-02 0.395E-03 0.913E-03 -.502E+02 0.424E+01 -.109E+02 0.528E+02 -.287E+01 0.110E+02 -.254E+01 -.140E+01 -.389E-01 -.117E-02 0.395E-03 -.913E-03 -.502E+02 -.424E+01 -.109E+02 0.528E+02 0.287E+01 0.110E+02 -.254E+01 0.140E+01 -.389E-01 -.117E-02 -.395E-03 -.913E-03 0.502E+02 -.424E+01 0.109E+02 -.528E+02 0.287E+01 -.110E+02 0.254E+01 0.140E+01 0.389E-01 0.117E-02 -.395E-03 0.913E-03 0.122E+02 -.541E-05 -.520E+02 -.125E+02 0.633E-11 0.522E+02 0.358E+00 0.000E+00 -.247E+00 -.410E-02 -.995E-07 0.611E-03 -.122E+02 0.541E-05 0.520E+02 0.125E+02 -.643E-11 -.522E+02 -.358E+00 0.000E+00 0.247E+00 0.410E-02 0.995E-07 -.611E-03 0.336E+02 -.403E-05 0.714E+02 -.342E+02 -.453E-11 -.719E+02 0.634E+00 0.542E-19 0.544E+00 -.416E-03 -.602E-06 0.514E-02 -.336E+02 0.403E-05 -.714E+02 0.342E+02 0.559E-12 0.719E+02 -.634E+00 -.542E-19 -.544E+00 0.416E-03 0.602E-06 -.514E-02 0.170E+02 -.777E+02 0.295E+02 -.173E+02 0.778E+02 -.298E+02 0.312E+00 -.718E-01 0.288E+00 -.278E-02 -.966E-03 0.303E-03 -.170E+02 -.777E+02 -.295E+02 0.173E+02 0.778E+02 0.298E+02 -.312E+00 -.718E-01 -.288E+00 0.278E-02 -.967E-03 -.303E-03 -.170E+02 0.777E+02 -.295E+02 0.173E+02 -.778E+02 0.298E+02 -.312E+00 0.718E-01 -.288E+00 0.278E-02 0.966E-03 -.303E-03 0.170E+02 0.777E+02 0.295E+02 -.173E+02 -.778E+02 -.298E+02 0.312E+00 0.718E-01 0.288E+00 -.278E-02 0.967E-03 0.303E-03 0.239E+02 -.216E+03 0.971E+02 -.342E+02 0.251E+03 -.117E+03 0.104E+02 -.356E+02 0.195E+02 -.209E-02 -.242E-02 0.455E-03 -.239E+02 -.216E+03 -.971E+02 0.342E+02 0.251E+03 0.117E+03 -.104E+02 -.356E+02 -.195E+02 0.209E-02 -.242E-02 -.455E-03 -.239E+02 0.216E+03 -.971E+02 0.342E+02 -.251E+03 0.117E+03 -.104E+02 0.356E+02 -.195E+02 0.209E-02 0.242E-02 -.455E-03 0.239E+02 0.216E+03 0.971E+02 -.342E+02 -.251E+03 -.117E+03 0.104E+02 0.356E+02 0.195E+02 -.209E-02 0.242E-02 0.455E-03 0.905E+01 0.228E+03 0.110E+03 -.178E+02 -.264E+03 -.132E+03 0.881E+01 0.365E+02 0.216E+02 -.160E-02 0.389E-02 0.337E-02 -.905E+01 0.228E+03 -.110E+03 0.178E+02 -.264E+03 0.132E+03 -.881E+01 0.365E+02 -.216E+02 0.160E-02 0.389E-02 -.337E-02 -.905E+01 -.228E+03 -.110E+03 0.178E+02 0.264E+03 0.132E+03 -.881E+01 -.365E+02 -.216E+02 0.160E-02 -.389E-02 -.337E-02 0.905E+01 -.228E+03 0.110E+03 -.178E+02 0.264E+03 -.132E+03 0.881E+01 -.365E+02 0.216E+02 -.160E-02 -.389E-02 0.337E-02 0.352E+02 0.408E+01 -.232E+03 -.495E+02 -.460E+01 0.274E+03 0.143E+02 0.486E+00 -.414E+02 -.305E-03 -.143E-02 -.351E-02 -.352E+02 0.408E+01 0.232E+03 0.495E+02 -.460E+01 -.274E+03 -.143E+02 0.486E+00 0.414E+02 0.305E-03 -.143E-02 0.351E-02 -.352E+02 -.408E+01 0.232E+03 0.495E+02 0.460E+01 -.274E+03 -.143E+02 -.486E+00 0.414E+02 0.305E-03 0.143E-02 0.351E-02 0.352E+02 -.408E+01 -.232E+03 -.495E+02 0.460E+01 0.274E+03 0.143E+02 -.486E+00 -.414E+02 -.305E-03 0.143E-02 -.351E-02 -.115E+02 -.200E+03 0.108E+03 0.289E+01 0.233E+03 -.126E+03 0.872E+01 -.338E+02 0.181E+02 -.287E-02 -.631E-03 -.116E-02 0.115E+02 -.200E+03 -.108E+03 -.289E+01 0.233E+03 0.126E+03 -.872E+01 -.338E+02 -.181E+02 0.287E-02 -.630E-03 0.116E-02 0.115E+02 0.200E+03 -.108E+03 -.289E+01 -.233E+03 0.126E+03 -.872E+01 0.338E+02 -.181E+02 0.287E-02 0.631E-03 0.116E-02 -.115E+02 0.200E+03 0.108E+03 0.289E+01 -.233E+03 -.126E+03 0.872E+01 0.338E+02 0.181E+02 -.287E-02 0.630E-03 -.116E-02 0.130E+02 0.195E+03 0.105E+03 -.237E+02 -.228E+03 -.123E+03 0.107E+02 0.322E+02 0.171E+02 -.108E-02 0.469E-02 0.137E-02 -.130E+02 0.195E+03 -.105E+03 0.237E+02 -.228E+03 0.123E+03 -.107E+02 0.322E+02 -.171E+02 0.108E-02 0.469E-02 -.137E-02 -.130E+02 -.195E+03 -.105E+03 0.237E+02 0.228E+03 0.123E+03 -.107E+02 -.322E+02 -.171E+02 0.108E-02 -.469E-02 -.137E-02 0.130E+02 -.195E+03 0.105E+03 -.237E+02 0.228E+03 -.123E+03 0.107E+02 -.322E+02 0.171E+02 -.108E-02 -.469E-02 0.137E-02 0.263E+02 0.538E+00 -.222E+03 -.386E+02 0.170E+00 0.261E+03 0.124E+02 -.693E+00 -.393E+02 -.263E-02 -.436E-03 -.463E-02 -.263E+02 0.538E+00 0.222E+03 0.386E+02 0.170E+00 -.261E+03 -.124E+02 -.693E+00 0.393E+02 0.263E-02 -.436E-03 0.463E-02 -.263E+02 -.538E+00 0.222E+03 0.386E+02 -.170E+00 -.261E+03 -.124E+02 0.693E+00 0.393E+02 0.263E-02 0.436E-03 0.463E-02 0.263E+02 -.538E+00 -.222E+03 -.386E+02 -.170E+00 0.261E+03 0.124E+02 0.693E+00 -.393E+02 -.263E-02 0.436E-03 -.463E-02 -.247E+03 -.487E+02 -.111E+02 0.287E+03 0.552E+02 0.149E+02 -.404E+02 -.648E+01 -.383E+01 -.333E-02 -.880E-03 0.639E-03 0.247E+03 -.487E+02 0.111E+02 -.287E+03 0.552E+02 -.149E+02 0.404E+02 -.648E+01 0.383E+01 0.333E-02 -.881E-03 -.640E-03 0.247E+03 0.487E+02 0.111E+02 -.287E+03 -.552E+02 -.149E+02 0.404E+02 0.648E+01 0.383E+01 0.333E-02 0.880E-03 -.639E-03 -.247E+03 0.487E+02 -.111E+02 0.287E+03 -.552E+02 0.149E+02 -.404E+02 0.648E+01 -.383E+01 -.333E-02 0.881E-03 0.640E-03 -.274E+03 0.190E+02 -.845E+00 0.322E+03 -.205E+02 0.138E+01 -.473E+02 0.141E+01 -.554E+00 0.113E-02 0.241E-03 -.103E-02 0.274E+03 0.190E+02 0.845E+00 -.322E+03 -.205E+02 -.138E+01 0.473E+02 0.141E+01 0.554E+00 -.113E-02 0.240E-03 0.103E-02 0.274E+03 -.190E+02 0.845E+00 -.322E+03 0.205E+02 -.138E+01 0.473E+02 -.141E+01 0.554E+00 -.113E-02 -.241E-03 0.103E-02 -.274E+03 -.190E+02 -.845E+00 0.322E+03 0.205E+02 0.138E+01 -.473E+02 -.141E+01 -.554E+00 0.113E-02 -.240E-03 -.103E-02 -.646E+01 -.163E-05 -.117E+03 -.925E+01 -.679E-12 0.849E+02 0.158E+02 0.000E+00 0.322E+02 -.314E-02 -.435E-07 0.148E-02 0.646E+01 0.163E-05 0.117E+03 0.925E+01 0.508E-12 -.849E+02 -.158E+02 0.000E+00 -.322E+02 0.314E-02 0.435E-07 -.148E-02 -.691E+00 0.685E-05 -.102E+03 -.313E+01 -.334E-11 0.693E+02 0.379E+01 0.000E+00 0.330E+02 -.230E-02 0.435E-06 0.592E-03 0.691E+00 -.685E-05 0.102E+03 0.313E+01 0.261E-11 -.693E+02 -.379E+01 0.000E+00 -.330E+02 0.230E-02 -.435E-06 -.592E-03 0.218E+02 0.520E+02 0.195E-01 -.277E+02 -.193E+02 -.908E+01 0.595E+01 -.327E+02 0.910E+01 0.894E-03 0.165E-02 0.340E-02 -.218E+02 0.520E+02 -.195E-01 0.277E+02 -.193E+02 0.908E+01 -.595E+01 -.327E+02 -.910E+01 -.894E-03 0.164E-02 -.340E-02 -.218E+02 -.520E+02 -.195E-01 0.277E+02 0.193E+02 0.908E+01 -.595E+01 0.327E+02 -.910E+01 -.894E-03 -.165E-02 -.340E-02 0.218E+02 -.520E+02 0.195E-01 -.277E+02 0.193E+02 -.908E+01 0.595E+01 0.327E+02 0.910E+01 0.894E-03 -.164E-02 0.340E-02 0.194E+02 -.109E+03 0.137E+03 -.563E+02 0.104E+03 -.153E+03 0.369E+02 0.583E+01 0.159E+02 -.153E-02 0.132E-02 0.527E-02 -.194E+02 -.109E+03 -.137E+03 0.563E+02 0.104E+03 0.153E+03 -.369E+02 0.583E+01 -.159E+02 0.153E-02 0.132E-02 -.527E-02 -.194E+02 0.109E+03 -.137E+03 0.563E+02 -.104E+03 0.153E+03 -.369E+02 -.583E+01 -.159E+02 0.153E-02 -.132E-02 -.527E-02 0.194E+02 0.109E+03 0.137E+03 -.563E+02 -.104E+03 -.153E+03 0.369E+02 -.583E+01 0.159E+02 -.153E-02 -.132E-02 0.527E-02 0.245E+02 0.109E+03 0.964E+02 -.613E+02 -.968E+02 -.973E+02 0.368E+02 -.121E+02 0.899E+00 -.814E-03 0.167E-02 -.169E-02 -.245E+02 0.109E+03 -.964E+02 0.613E+02 -.968E+02 0.973E+02 -.368E+02 -.121E+02 -.899E+00 0.813E-03 0.167E-02 0.169E-02 -.245E+02 -.109E+03 -.964E+02 0.613E+02 0.968E+02 0.973E+02 -.368E+02 0.121E+02 -.899E+00 0.814E-03 -.167E-02 0.169E-02 0.245E+02 -.109E+03 0.964E+02 -.613E+02 0.968E+02 -.973E+02 0.368E+02 0.121E+02 0.899E+00 -.813E-03 -.167E-02 -.169E-02 -.200E+02 0.339E+02 -.271E+02 0.421E+02 -.123E+02 0.396E+02 -.221E+02 -.217E+02 -.125E+02 -.141E-02 -.824E-03 0.161E-03 0.200E+02 0.339E+02 0.271E+02 -.421E+02 -.123E+02 -.396E+02 0.221E+02 -.217E+02 0.125E+02 0.141E-02 -.824E-03 -.161E-03 0.200E+02 -.339E+02 0.271E+02 -.421E+02 0.123E+02 -.396E+02 0.221E+02 0.217E+02 0.125E+02 0.141E-02 0.824E-03 -.161E-03 -.200E+02 -.339E+02 -.271E+02 0.421E+02 0.123E+02 0.396E+02 -.221E+02 0.217E+02 -.125E+02 -.141E-02 0.824E-03 0.161E-03 0.311E+02 0.141E-04 -.510E+02 -.590E+02 -.679E-11 0.280E+02 0.279E+02 0.000E+00 0.229E+02 -.218E-03 0.658E-06 0.253E-03 -.311E+02 -.141E-04 0.510E+02 0.590E+02 0.689E-11 -.280E+02 -.279E+02 0.000E+00 -.229E+02 0.218E-03 -.658E-06 -.253E-03 -.735E+02 -.526E-05 -.337E+02 0.814E+02 -.218E-12 0.349E+02 -.790E+01 0.000E+00 -.120E+01 -.792E-04 -.428E-07 -.111E-03 0.735E+02 0.526E-05 0.337E+02 -.814E+02 0.176E-12 -.349E+02 0.790E+01 0.000E+00 0.120E+01 0.792E-04 0.428E-07 0.111E-03 0.283E+02 -.211E-06 -.935E+02 -.320E+02 -.171E-12 0.101E+03 0.361E+01 0.339E-20 -.764E+01 -.265E-03 -.255E-07 0.310E-04 -.283E+02 0.211E-06 0.935E+02 0.320E+02 0.153E-12 -.101E+03 -.361E+01 -.339E-20 0.764E+01 0.265E-03 0.255E-07 -.310E-04 -.530E+02 0.423E-07 -.375E+02 0.597E+02 -.853E-12 0.405E+02 -.672E+01 0.847E-21 -.288E+01 -.698E-03 0.654E-07 -.304E-03 0.530E+02 -.423E-07 0.375E+02 -.597E+02 0.846E-12 -.405E+02 0.672E+01 -.847E-21 0.288E+01 0.698E-03 -.654E-07 0.304E-03 0.488E+02 0.257E-05 -.875E+02 -.540E+02 -.160E-11 0.941E+02 0.524E+01 0.000E+00 -.659E+01 -.254E-03 0.380E-07 -.948E-04 -.488E+02 -.257E-05 0.875E+02 0.540E+02 0.123E-11 -.941E+02 -.524E+01 0.000E+00 0.659E+01 0.254E-03 -.380E-07 0.948E-04 -.356E+02 0.282E+02 -.484E+02 0.399E+02 -.303E+02 0.536E+02 -.435E+01 0.202E+01 -.517E+01 -.833E-04 0.104E-03 0.798E-04 0.356E+02 0.282E+02 0.484E+02 -.399E+02 -.303E+02 -.536E+02 0.435E+01 0.202E+01 0.517E+01 0.833E-04 0.104E-03 -.797E-04 0.356E+02 -.282E+02 0.484E+02 -.399E+02 0.303E+02 -.536E+02 0.435E+01 -.202E+01 0.517E+01 0.833E-04 -.104E-03 -.798E-04 -.356E+02 -.282E+02 -.484E+02 0.399E+02 0.303E+02 0.536E+02 -.435E+01 -.202E+01 -.517E+01 -.833E-04 -.104E-03 0.797E-04 0.384E+02 0.655E+02 0.220E+02 -.424E+02 -.716E+02 -.241E+02 0.397E+01 0.611E+01 0.211E+01 -.321E-03 0.894E-04 0.193E-03 -.384E+02 0.655E+02 -.220E+02 0.424E+02 -.716E+02 0.241E+02 -.397E+01 0.611E+01 -.211E+01 0.320E-03 0.898E-04 -.193E-03 -.384E+02 -.655E+02 -.220E+02 0.424E+02 0.716E+02 0.241E+02 -.397E+01 -.611E+01 -.211E+01 0.321E-03 -.894E-04 -.193E-03 0.384E+02 -.655E+02 0.220E+02 -.424E+02 0.716E+02 -.241E+02 0.397E+01 -.611E+01 0.211E+01 -.320E-03 -.898E-04 0.193E-03 -.619E+02 -.170E+02 0.480E+02 0.687E+02 0.164E+02 -.520E+02 -.684E+01 0.667E+00 0.402E+01 0.159E-04 -.103E-04 0.308E-06 0.619E+02 -.170E+02 -.480E+02 -.687E+02 0.164E+02 0.520E+02 0.684E+01 0.667E+00 -.402E+01 -.161E-04 -.103E-04 -.273E-06 0.619E+02 0.170E+02 -.480E+02 -.687E+02 -.164E+02 0.520E+02 0.684E+01 -.667E+00 -.402E+01 -.159E-04 0.103E-04 -.308E-06 -.619E+02 0.170E+02 0.480E+02 0.687E+02 -.164E+02 -.520E+02 -.684E+01 -.667E+00 0.402E+01 0.161E-04 0.103E-04 0.273E-06 -.244E+02 -.465E+02 -.244E+02 0.262E+02 0.501E+02 0.311E+02 -.182E+01 -.362E+01 -.672E+01 -.199E-03 0.102E-03 0.251E-03 0.244E+02 -.465E+02 0.244E+02 -.262E+02 0.501E+02 -.311E+02 0.182E+01 -.362E+01 0.672E+01 0.198E-03 0.102E-03 -.251E-03 0.244E+02 0.465E+02 0.244E+02 -.262E+02 -.501E+02 -.311E+02 0.182E+01 0.362E+01 0.672E+01 0.199E-03 -.102E-03 -.251E-03 -.244E+02 0.465E+02 -.244E+02 0.262E+02 -.501E+02 0.311E+02 -.182E+01 0.362E+01 -.672E+01 -.198E-03 -.102E-03 0.251E-03 -.495E+02 0.245E+02 0.647E+02 0.547E+02 -.244E+02 -.712E+02 -.526E+01 -.127E+00 0.651E+01 -.391E-03 0.372E-03 0.210E-03 0.495E+02 0.245E+02 -.647E+02 -.547E+02 -.244E+02 0.712E+02 0.526E+01 -.127E+00 -.651E+01 0.391E-03 0.372E-03 -.210E-03 0.495E+02 -.245E+02 -.647E+02 -.547E+02 0.244E+02 0.712E+02 0.526E+01 0.127E+00 -.651E+01 0.391E-03 -.372E-03 -.210E-03 -.495E+02 -.245E+02 0.647E+02 0.547E+02 0.244E+02 -.712E+02 -.526E+01 0.127E+00 0.651E+01 -.391E-03 -.372E-03 0.210E-03 -.332E+02 0.544E+02 -.237E+02 0.363E+02 -.588E+02 0.297E+02 -.306E+01 0.445E+01 -.599E+01 -.172E-03 0.325E-03 -.156E-03 0.332E+02 0.544E+02 0.237E+02 -.363E+02 -.588E+02 -.297E+02 0.306E+01 0.445E+01 0.599E+01 0.171E-03 0.325E-03 0.156E-03 0.332E+02 -.544E+02 0.237E+02 -.363E+02 0.588E+02 -.297E+02 0.306E+01 -.445E+01 0.599E+01 0.172E-03 -.325E-03 0.156E-03 -.332E+02 -.544E+02 -.237E+02 0.363E+02 0.588E+02 0.297E+02 -.306E+01 -.445E+01 -.599E+01 -.171E-03 -.325E-03 -.156E-03 -.761E+00 0.808E+02 -.341E+01 0.127E+01 -.886E+02 0.286E+01 -.518E+00 0.772E+01 0.540E+00 -.139E-03 -.108E-03 -.106E-03 0.761E+00 0.808E+02 0.341E+01 -.127E+01 -.886E+02 -.286E+01 0.518E+00 0.772E+01 -.540E+00 0.138E-03 -.108E-03 0.106E-03 0.761E+00 -.808E+02 0.341E+01 -.127E+01 0.886E+02 -.286E+01 0.518E+00 -.772E+01 -.540E+00 0.139E-03 0.108E-03 0.106E-03 -.761E+00 -.808E+02 -.341E+01 0.127E+01 0.886E+02 0.286E+01 -.518E+00 -.772E+01 0.540E+00 -.138E-03 0.108E-03 -.106E-03 0.448E+02 -.125E+02 0.219E+02 -.516E+02 0.144E+02 -.257E+02 0.672E+01 -.193E+01 0.381E+01 -.592E-03 0.403E-03 -.232E-03 -.448E+02 -.125E+02 -.219E+02 0.516E+02 0.144E+02 0.257E+02 -.672E+01 -.193E+01 -.381E+01 0.591E-03 0.403E-03 0.232E-03 -.448E+02 0.125E+02 -.219E+02 0.516E+02 -.144E+02 0.257E+02 -.672E+01 0.193E+01 -.381E+01 0.592E-03 -.403E-03 0.232E-03 0.448E+02 0.125E+02 0.219E+02 -.516E+02 -.144E+02 -.257E+02 0.672E+01 0.193E+01 0.381E+01 -.591E-03 -.403E-03 -.232E-03 -.598E+02 0.655E-05 0.151E+02 0.669E+02 -.136E-11 -.175E+02 -.707E+01 -.339E-20 0.238E+01 -.275E-04 0.115E-06 0.416E-04 0.598E+02 -.655E-05 -.151E+02 -.669E+02 0.137E-11 0.175E+02 0.707E+01 0.339E-20 -.238E+01 0.275E-04 -.115E-06 -.416E-04 0.132E+02 0.158E-05 -.797E+02 -.136E+02 -.103E-11 0.879E+02 0.457E+00 0.000E+00 -.815E+01 -.403E-03 0.156E-07 0.650E-03 -.132E+02 -.158E-05 0.797E+02 0.136E+02 0.103E-11 -.879E+02 -.457E+00 0.000E+00 0.815E+01 0.403E-03 -.156E-07 -.650E-03 ----------------------------------------------------------------------------------------------- -.942E-10 -.151E-09 0.363E-10 -.444E-13 0.512E-12 -.156E-12 -.616E-14 -.115E-13 0.231E-13 0.930E-11 0.143E-10 0.691E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39221 0.00000 3.91661 0.005665 -0.000000 0.016336 5.50730 0.00000 5.43173 -0.005665 -0.000000 -0.016336 2.97879 0.00000 8.71203 0.001790 -0.000000 0.001324 15.92072 0.00000 0.63631 -0.001790 -0.000000 -0.001324 22.86962 4.96759 7.84480 0.017305 -0.013689 0.007862 15.77739 4.96759 1.43027 -0.017305 -0.013689 -0.007862 5.90364 3.01811 1.46690 -0.017305 0.013689 -0.007862 12.99587 3.01811 7.88144 0.017305 0.013689 0.007862 9.44976 0.00000 4.67417 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.51288 3.99285 4.69249 0.000000 -0.000000 -0.000000 14.38663 3.99285 4.65585 0.000000 -0.000000 -0.000000 19.56115 4.00399 2.24611 0.006913 0.008929 0.019014 19.08586 4.00399 7.02895 -0.006913 0.008929 -0.019014 9.21211 3.98171 7.06559 -0.006913 -0.008929 -0.019014 9.68740 3.98171 2.28275 0.006913 -0.008929 0.019014 21.21336 5.27628 4.77187 -0.049160 0.009076 0.003573 17.43365 5.27628 4.50320 0.049160 0.009076 -0.003573 7.55990 2.70941 4.53983 0.049160 -0.009076 -0.003573 11.33961 2.70941 4.80851 -0.049160 -0.009076 0.003573 16.96999 2.73154 9.24702 -0.001937 -0.043048 -0.005042 21.67702 2.73154 0.02804 0.001937 -0.043048 0.005042 11.80327 5.25415 0.06468 0.001937 0.043048 0.005042 7.09624 5.25415 9.28366 -0.001937 0.043048 -0.005042 3.91809 0.00000 2.51220 -0.020391 -0.000000 0.001889 14.98142 0.00000 6.83614 0.020391 -0.000000 -0.001889 2.23180 0.00000 5.62981 0.008854 -0.000000 0.020287 16.66771 0.00000 3.71853 -0.008854 -0.000000 -0.020287 23.27620 6.18830 1.22737 -0.015177 0.002718 -0.002023 15.37081 6.18830 8.04770 0.015177 0.002718 0.002023 5.49706 1.79740 8.08434 0.015177 -0.002718 0.002023 13.40245 1.79740 1.26401 -0.015177 -0.002718 -0.002023 20.35446 3.85944 8.60379 0.003126 -0.012757 0.008012 18.29255 3.85944 0.67128 -0.003126 -0.012757 -0.008012 8.41880 4.12626 0.70792 -0.003126 0.012757 -0.008012 10.48071 4.12626 8.64042 0.003126 0.012757 0.008012 20.80025 4.14672 3.90824 0.031675 0.005530 0.022530 17.84676 4.14672 5.36682 -0.031675 0.005530 -0.022530 7.97301 3.83898 5.40346 -0.031675 -0.005530 -0.022530 10.92650 3.83898 3.94488 0.031675 -0.005530 0.022530 20.63384 5.12444 6.12049 0.000791 -0.012739 -0.022366 18.01317 5.12444 3.15457 -0.000791 -0.012739 0.022366 8.13942 2.86125 3.19121 -0.000791 0.012739 0.022366 10.76009 2.86125 6.15713 0.000791 0.012739 -0.022366 20.76762 6.57040 4.14836 0.031560 -0.016587 0.046255 17.87939 6.57040 5.12670 -0.031560 -0.016587 -0.046255 8.00564 1.41529 5.16334 -0.031560 0.016587 -0.046255 10.89387 1.41529 4.18500 0.031560 0.016587 0.046255 20.30867 1.43949 8.86399 0.027376 0.050889 -0.011962 18.33834 1.43949 0.41107 -0.027376 0.050889 0.011962 8.46459 6.54620 0.44771 -0.027376 -0.050889 0.011962 10.43492 6.54620 8.90063 0.027376 -0.050889 -0.011962 21.14738 2.91533 1.41168 0.022951 0.004371 -0.038021 17.49963 2.91533 7.86338 -0.022951 0.004371 0.038021 7.62588 5.07036 7.90002 -0.022951 -0.004371 0.038021 11.27363 5.07036 1.44832 0.022951 -0.004371 -0.038021 22.69971 5.34865 4.87535 0.000931 0.007231 -0.002146 15.94730 5.34865 4.39972 -0.000931 0.007231 0.002146 6.07355 2.63705 4.43636 -0.000931 -0.007231 0.002146 12.82596 2.63705 4.91199 0.000931 -0.007231 -0.002146 3.39949 2.68316 0.10796 -0.035035 -0.011141 0.009964 15.50002 2.68316 9.24038 0.035035 -0.011141 -0.009964 25.37377 5.30253 9.20374 0.035035 0.011141 -0.009964 13.27324 5.30253 0.07132 -0.035035 0.011141 0.009964 0.73889 0.00000 1.94641 0.051732 -0.000000 0.080968 18.16062 0.00000 7.40193 -0.051732 -0.000000 -0.080968 9.98182 0.00000 6.62776 -0.039444 -0.000000 -0.028426 8.91769 0.00000 2.72058 0.039444 -0.000000 0.028426 3.56738 2.74098 6.05224 0.015476 -0.007968 0.010715 15.33213 2.74098 3.29610 -0.015476 -0.007968 -0.010715 25.20588 5.24471 3.25946 -0.015476 0.007968 -0.010715 13.44113 5.24471 6.01560 0.015476 0.007968 0.010715 20.27126 5.80644 1.50912 0.020791 0.019239 0.047616 18.37575 5.80644 7.76594 -0.020791 0.019239 -0.047616 8.50200 2.17926 7.80258 -0.020791 -0.019239 -0.047616 10.39751 2.17926 1.54576 0.020791 -0.019239 0.047616 19.77214 2.23372 6.19264 -0.015364 0.000037 0.006331 18.87488 2.23372 3.08242 0.015364 0.000037 -0.006331 9.00113 5.75197 3.11906 0.015364 -0.000037 -0.006331 9.89839 5.75197 6.22928 -0.015364 -0.000037 0.006331 3.62310 2.99794 3.14768 0.000103 0.011300 0.016681 15.27641 2.99794 6.20066 -0.000103 0.011300 -0.016681 25.15016 4.98775 6.16402 -0.000103 -0.011300 -0.016681 13.49685 4.98775 3.11105 0.000103 -0.011300 0.016681 12.20866 0.00000 7.94229 0.017505 -0.000000 -0.035334 6.69085 0.00000 1.40605 -0.017505 -0.000000 0.035334 1.70942 0.00000 2.10877 0.002417 -0.000000 -0.037477 17.19009 0.00000 7.23957 -0.002417 -0.000000 0.037477 0.33321 0.00000 2.83005 -0.080788 -0.000000 -0.030287 18.56630 0.00000 6.51829 0.080788 -0.000000 0.030287 10.89422 0.00000 7.03561 -0.001496 -0.000000 0.040024 8.00529 0.00000 2.31274 0.001496 -0.000000 -0.040024 9.38075 0.00000 7.39133 0.023909 -0.000000 -0.008609 9.51876 0.00000 1.95701 -0.023909 -0.000000 0.008609 4.18413 2.43102 6.78384 0.026198 0.016066 0.009535 14.71538 2.43102 2.56450 -0.026198 0.016066 -0.009535 24.58913 5.55467 2.52786 -0.026198 -0.016066 -0.009535 14.05789 5.55467 6.74720 0.026198 -0.016066 0.009535 3.06107 1.92914 5.78531 0.011685 0.014186 0.009656 15.83844 1.92914 3.56303 -0.011685 0.014186 -0.009656 25.71219 6.05656 3.52639 -0.011685 -0.014186 -0.009656 12.93482 6.05656 5.74868 0.011685 -0.014186 0.009656 21.12992 5.72680 1.03055 -0.008520 -0.001235 0.013537 17.51710 5.72680 8.24452 0.008520 -0.001235 -0.013537 7.64334 2.25889 8.28116 0.008520 0.001235 -0.013537 11.25617 2.25889 1.06718 -0.008520 0.001235 0.013537 20.52121 6.25894 2.35231 -0.011482 -0.020378 0.002759 18.12581 6.25894 6.92275 0.011482 -0.020378 -0.002759 8.25206 1.72675 6.95939 0.011482 0.020378 -0.002759 10.64745 1.72675 2.38895 -0.011482 0.020378 0.002759 20.40403 2.24197 5.44940 -0.024423 0.010551 -0.001433 18.24298 2.24197 3.82567 0.024423 0.010551 0.001433 8.36923 5.74372 3.86231 0.024423 -0.010551 0.001433 10.53028 5.74372 5.48603 -0.024423 -0.010551 -0.001433 20.16871 1.69000 6.91113 0.002612 0.008443 -0.029495 18.47830 1.69000 2.36393 -0.002612 0.008443 0.029495 8.60455 6.29569 2.40057 -0.002612 -0.008443 0.029495 10.29496 6.29569 6.94777 0.002612 -0.008443 -0.029495 3.68132 2.01375 3.07330 0.017802 -0.041477 -0.005508 15.21819 2.01375 6.27504 -0.017802 -0.041477 0.005508 25.09194 5.97194 6.23840 -0.017802 0.041477 0.005508 13.55507 5.97194 3.03666 0.017802 0.041477 -0.005508 22.53525 3.22428 2.59965 -0.044326 -0.004294 -0.003353 16.11176 3.22428 6.67541 0.044326 -0.004294 0.003353 6.23801 4.76141 6.71205 0.044326 0.004294 0.003353 12.66150 4.76141 2.63629 -0.044326 0.004294 -0.003353 13.15834 0.00000 7.65266 0.037331 -0.000000 -0.007611 5.74117 0.00000 1.69568 -0.037331 -0.000000 0.007611 12.17896 0.00000 8.92217 0.025861 -0.000000 0.054896 6.72055 0.00000 0.42617 -0.025861 -0.000000 -0.054896 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1656651782 eV energy without entropy= -689.1656651782 energy(sigma->0) = -689.16566518 d Force = 0.4165572E-02[ 0.333E-02, 0.500E-02] d Energy = 0.4223548E-02-0.580E-04 d Force =-0.2655485E+01[-0.266E+01,-0.265E+01] d Ewald =-0.4788118E+01 0.213E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6212851E-02 (-0.3527117E+00) number of electron 559.9999893 magnetization augmentation part 35.1229957 magnetization free energy = -0.676413972165E+03 energy without entropy= -0.676413972165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.5792531E-02 (-0.8277800E-02) number of electron 559.9999893 magnetization augmentation part 35.1062699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0166 1.0166 free energy = -0.676419764696E+03 energy without entropy= -0.676419764696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6365063E-03 (-0.2034873E-03) number of electron 559.9999893 magnetization augmentation part 35.1017473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4209 1.0750 1.7668 free energy = -0.676419128189E+03 energy without entropy= -0.676419128189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1264501E-03 (-0.1039775E-03) number of electron 559.9999893 magnetization augmentation part 35.1037162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 2.1105 0.9667 0.9667 free energy = -0.676419001739E+03 energy without entropy= -0.676419001739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) :-0.3464804E-05 (-0.1519546E-04) number of electron 559.9999893 magnetization augmentation part 35.1048790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 2.2375 1.1143 1.1143 0.8562 free energy = -0.676419005204E+03 energy without entropy= -0.676419005204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.3177811E-05 (-0.3683634E-05) number of electron 559.9999893 magnetization augmentation part 35.1048790 magnetization free energy = -0.676419002026E+03 energy without entropy= -0.676419002026E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2234 2 -35.2234 3 -34.9178 4 -34.9178 5 -34.8030 6 -34.8030 7 -34.8030 8 -34.8030 9 -38.8569 10 -38.9842 11 -38.8311 12 -38.8311 13 -38.8353 14 -38.8353 15 -38.8353 16 -38.8353 17 -94.9924 18 -94.9924 19 -94.9924 20 -94.9924 21 -94.7090 22 -94.7090 23 -94.7090 24 -94.7090 25 -93.7244 26 -93.7244 27 -93.2063 28 -93.2063 29 -93.0542 30 -93.0542 31 -93.0542 32 -93.0542 33 -74.3027 34 -74.3027 35 -74.3027 36 -74.3027 37 -74.5153 38 -74.5153 39 -74.5153 40 -74.5153 41 -74.4750 42 -74.4750 43 -74.4750 44 -74.4750 45 -74.6615 46 -74.6615 47 -74.6615 48 -74.6615 49 -74.4414 50 -74.4414 51 -74.4414 52 -74.4414 53 -74.3646 54 -74.3646 55 -74.3646 56 -74.3646 57 -74.5739 58 -74.5739 59 -74.5739 60 -74.5739 61 -74.0342 62 -74.0342 63 -74.0342 64 -74.0342 65 -75.0207 66 -75.0207 67 -74.6467 68 -74.6467 69 -74.9166 70 -74.9166 71 -74.9166 72 -74.9166 73 -74.7460 74 -74.7460 75 -74.7460 76 -74.7460 77 -75.1881 78 -75.1881 79 -75.1881 80 -75.1881 81 -74.9684 82 -74.9684 83 -74.9684 84 -74.9684 85 -74.9286 86 -74.9286 87 -38.5355 88 -38.5355 89 -38.9166 90 -38.9166 91 -37.8073 92 -37.8073 93 -38.7552 94 -38.7552 95 -38.0621 96 -38.0621 97 -38.0621 98 -38.0621 99 -38.3812 100 -38.3812 101 -38.3812 102 -38.3812 103 -38.1977 104 -38.1977 105 -38.1977 106 -38.1977 107 -38.3329 108 -38.3329 109 -38.3329 110 -38.3329 111 -38.9002 112 -38.9001 113 -38.9002 114 -38.9001 115 -38.6790 116 -38.6791 117 -38.6790 118 -38.6791 119 -38.4764 120 -38.4763 121 -38.4764 122 -38.4763 123 -38.2831 124 -38.2830 125 -38.2831 126 -38.2830 127 -38.4255 128 -38.4255 129 -38.5904 130 -38.5904 E-fermi : -0.0257 XC(G=0): -8.6778 alpha+bet : -7.9279 Fermi energy: -0.0256516693 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9491 2.00000 2 -27.9491 2.00000 3 -27.6595 2.00000 4 -27.6595 2.00000 5 -27.5407 2.00000 6 -27.5406 2.00000 7 -27.5350 2.00000 8 -27.5348 2.00000 9 -23.4372 2.00000 10 -23.4277 2.00000 11 -23.3685 2.00000 12 -23.3653 2.00000 13 -23.1266 2.00000 14 -23.1208 2.00000 15 -23.0652 2.00000 16 -23.0604 2.00000 17 -19.9503 2.00000 18 -19.9078 2.00000 19 -19.9046 2.00000 20 -19.8581 2.00000 21 -19.7881 2.00000 22 -19.7670 2.00000 23 -19.7509 2.00000 24 -19.7493 2.00000 25 -19.6890 2.00000 26 -19.6670 2.00000 27 -19.6635 2.00000 28 -19.6617 2.00000 29 -19.5681 2.00000 30 -19.5574 2.00000 31 -19.5550 2.00000 32 -19.5438 2.00000 33 -19.5320 2.00000 34 -19.5257 2.00000 35 -19.4921 2.00000 36 -19.4841 2.00000 37 -19.2826 2.00000 38 -19.2414 2.00000 39 -19.2035 2.00000 40 -19.2011 2.00000 41 -19.1997 2.00000 42 -19.1893 2.00000 43 -19.1748 2.00000 44 -19.1725 2.00000 45 -19.1701 2.00000 46 -19.1646 2.00000 47 -19.0889 2.00000 48 -19.0741 2.00000 49 -19.0706 2.00000 50 -19.0227 2.00000 51 -18.9779 2.00000 52 -18.9373 2.00000 53 -18.9364 2.00000 54 -18.9312 2.00000 55 -18.8994 2.00000 56 -18.8829 2.00000 57 -18.8788 2.00000 58 -18.8783 2.00000 59 -18.8235 2.00000 60 -18.8036 2.00000 61 -18.7664 2.00000 62 -18.7453 2.00000 63 -13.3934 2.00000 64 -13.3918 2.00000 65 -12.8347 2.00000 66 -12.8279 2.00000 67 -12.7931 2.00000 68 -12.7891 2.00000 69 -12.6909 2.00000 70 -12.6882 2.00000 71 -11.4665 2.00000 72 -11.4664 2.00000 73 -11.4542 2.00000 74 -11.4518 2.00000 75 -11.4229 2.00000 76 -11.4229 2.00000 77 -11.1957 2.00000 78 -11.1926 2.00000 79 -11.1697 2.00000 80 -11.1650 2.00000 81 -11.1572 2.00000 82 -11.1567 2.00000 83 -11.1219 2.00000 84 -11.1129 2.00000 85 -11.0941 2.00000 86 -11.0878 2.00000 87 -11.0602 2.00000 88 -11.0575 2.00000 89 -11.0406 2.00000 90 -11.0350 2.00000 91 -11.0333 2.00000 92 -11.0323 2.00000 93 -11.0211 2.00000 94 -11.0190 2.00000 95 -9.4604 2.00000 96 -9.2855 2.00000 97 -9.2575 2.00000 98 -9.0864 2.00000 99 -9.0830 2.00000 100 -8.8421 2.00000 101 -8.8348 2.00000 102 -8.6826 2.00000 103 -8.0109 2.00000 104 -7.8481 2.00000 105 -7.8264 2.00000 106 -7.7124 2.00000 107 -7.7000 2.00000 108 -7.6752 2.00000 109 -7.6495 2.00000 110 -7.6167 2.00000 111 -7.6019 2.00000 112 -7.5027 2.00000 113 -7.4991 2.00000 114 -7.4418 2.00000 115 -7.4285 2.00000 116 -7.4216 2.00000 117 -7.3856 2.00000 118 -7.3559 2.00000 119 -7.3013 2.00000 120 -7.2831 2.00000 121 -7.2708 2.00000 122 -7.2087 2.00000 123 -7.1747 2.00000 124 -7.0622 2.00000 125 -7.0153 2.00000 126 -6.9796 2.00000 127 -6.9698 2.00000 128 -6.8706 2.00000 129 -6.7737 2.00000 130 -6.7460 2.00000 131 -6.6532 2.00000 132 -6.6462 2.00000 133 -6.6274 2.00000 134 -6.5853 2.00000 135 -6.5601 2.00000 136 -6.5016 2.00000 137 -6.3765 2.00000 138 -6.3602 2.00000 139 -6.3551 2.00000 140 -6.2339 2.00000 141 -6.2239 2.00000 142 -6.2035 2.00000 143 -6.0875 2.00000 144 -6.0797 2.00000 145 -5.9538 2.00000 146 -5.9537 2.00000 147 -5.7603 2.00000 148 -5.7188 2.00000 149 -5.3390 2.00000 150 -5.2970 2.00000 151 -5.1668 2.00000 152 -5.1410 2.00000 153 -4.9382 2.00000 154 -4.8758 2.00000 155 -4.8700 2.00000 156 -4.8343 2.00000 157 -4.7951 2.00000 158 -4.6635 2.00000 159 -4.5780 2.00000 160 -4.5714 2.00000 161 -4.5485 2.00000 162 -4.4641 2.00000 163 -4.4404 2.00000 164 -4.3880 2.00000 165 -4.3341 2.00000 166 -4.3003 2.00000 167 -4.1393 2.00000 168 -4.1252 2.00000 169 -3.8001 2.00000 170 -3.7516 2.00000 171 -3.7356 2.00000 172 -3.6744 2.00000 173 -3.6366 2.00000 174 -3.5965 2.00000 175 -3.5312 2.00000 176 -3.5047 2.00000 177 -3.4552 2.00000 178 -3.4539 2.00000 179 -3.4047 2.00000 180 -3.3522 2.00000 181 -3.2751 2.00000 182 -3.2558 2.00000 183 -3.2492 2.00000 184 -3.2406 2.00000 185 -3.1943 2.00000 186 -3.1751 2.00000 187 -3.1557 2.00000 188 -3.1275 2.00000 189 -3.1273 2.00000 190 -3.0990 2.00000 191 -3.0479 2.00000 192 -2.9924 2.00000 193 -2.9723 2.00000 194 -2.9593 2.00000 195 -2.9078 2.00000 196 -2.8526 2.00000 197 -2.8420 2.00000 198 -2.8251 2.00000 199 -2.8226 2.00000 200 -2.7520 2.00000 201 -2.7464 2.00000 202 -2.6706 2.00000 203 -2.5890 2.00000 204 -2.5746 2.00000 205 -2.5571 2.00000 206 -2.5390 2.00000 207 -2.5218 2.00000 208 -2.4957 2.00000 209 -2.4141 2.00000 210 -2.3930 2.00000 211 -2.3264 2.00000 212 -2.2776 2.00000 213 -2.2608 2.00000 214 -2.2355 2.00000 215 -2.2018 2.00000 216 -2.1802 2.00000 217 -2.1350 2.00000 218 -2.1348 2.00000 219 -2.0509 2.00000 220 -2.0116 2.00000 221 -1.9876 2.00000 222 -1.9665 2.00000 223 -1.9056 2.00000 224 -1.7884 2.00000 225 -1.7747 2.00000 226 -1.7666 2.00000 227 -1.7337 2.00000 228 -1.7095 2.00000 229 -1.5830 2.00000 230 -1.5756 2.00000 231 -1.5261 2.00000 232 -1.5211 2.00000 233 -1.4819 2.00000 234 -1.4762 2.00000 235 -1.3955 2.00000 236 -1.3748 2.00000 237 -1.3055 2.00000 238 -1.2732 2.00000 239 -1.2490 2.00000 240 -1.2044 2.00000 241 -1.1934 2.00000 242 -1.1709 2.00000 243 -1.1628 2.00000 244 -1.1561 2.00000 245 -1.1278 2.00000 246 -1.0824 2.00000 247 -1.0786 2.00000 248 -1.0488 2.00000 249 -1.0365 2.00000 250 -1.0315 2.00000 251 -1.0302 2.00000 252 -0.9731 2.00000 253 -0.9537 2.00000 254 -0.9504 2.00000 255 -0.9405 2.00000 256 -0.9102 2.00000 257 -0.9000 2.00000 258 -0.8811 2.00000 259 -0.8785 2.00000 260 -0.8724 2.00000 261 -0.8446 2.00000 262 -0.8358 2.00000 263 -0.8220 2.00000 264 -0.8133 2.00000 265 -0.7984 2.00000 266 -0.7810 2.00000 267 -0.7458 2.00000 268 -0.7290 2.00000 269 -0.7168 2.00000 270 -0.7053 2.00000 271 -0.6496 2.00000 272 -0.6417 2.00000 273 -0.6395 2.00000 274 -0.6248 2.00000 275 -0.5713 2.00000 276 -0.5584 2.00000 277 -0.5522 2.00000 278 -0.5420 2.00000 279 -0.3485 2.00000 280 -0.3355 2.00000 281 4.6636 0.00000 282 5.7909 0.00000 283 6.0078 0.00000 284 6.3236 0.00000 285 6.4314 0.00000 286 6.6003 0.00000 287 6.6514 0.00000 288 6.7161 0.00000 289 6.8639 0.00000 290 6.9419 0.00000 291 7.0661 0.00000 292 7.1089 0.00000 293 7.1411 0.00000 294 7.2148 0.00000 295 7.3016 0.00000 296 7.3253 0.00000 297 7.3705 0.00000 298 7.4564 0.00000 299 7.5778 0.00000 300 7.6561 0.00000 301 7.6817 0.00000 302 7.6946 0.00000 303 7.7547 0.00000 304 7.7676 0.00000 305 7.7778 0.00000 306 7.8209 0.00000 307 7.8546 0.00000 308 7.9096 0.00000 309 7.9265 0.00000 310 7.9946 0.00000 311 8.0232 0.00000 312 8.0500 0.00000 313 8.0858 0.00000 314 8.0934 0.00000 315 8.1530 0.00000 316 8.1581 0.00000 317 8.1819 0.00000 318 8.1845 0.00000 319 8.2270 0.00000 320 8.2599 0.00000 321 8.2610 0.00000 322 8.2731 0.00000 323 8.3376 0.00000 324 8.4167 0.00000 325 8.4351 0.00000 326 8.4458 0.00000 327 8.4939 0.00000 328 8.5024 0.00000 329 8.5406 0.00000 330 8.6259 0.00000 331 8.6593 0.00000 332 8.6686 0.00000 333 8.7071 0.00000 334 8.7155 0.00000 335 8.7242 0.00000 336 8.7784 0.00000 337 8.7931 0.00000 338 8.8035 0.00000 339 8.9155 0.00000 340 8.9332 0.00000 341 8.9387 0.00000 342 8.9842 0.00000 343 8.9985 0.00000 344 9.0134 0.00000 345 9.0245 0.00000 346 9.0373 0.00000 347 9.1321 0.00000 348 9.1488 0.00000 349 9.1902 0.00000 350 9.2026 0.00000 351 9.2470 0.00000 352 9.2925 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9491 2.00000 2 -27.9491 2.00000 3 -27.6595 2.00000 4 -27.6595 2.00000 5 -27.5407 2.00000 6 -27.5407 2.00000 7 -27.5349 2.00000 8 -27.5349 2.00000 9 -23.4364 2.00000 10 -23.4285 2.00000 11 -23.3694 2.00000 12 -23.3645 2.00000 13 -23.1270 2.00000 14 -23.1203 2.00000 15 -23.0647 2.00000 16 -23.0609 2.00000 17 -19.9502 2.00000 18 -19.9081 2.00000 19 -19.9038 2.00000 20 -19.8597 2.00000 21 -19.7855 2.00000 22 -19.7658 2.00000 23 -19.7527 2.00000 24 -19.7501 2.00000 25 -19.6893 2.00000 26 -19.6657 2.00000 27 -19.6644 2.00000 28 -19.6630 2.00000 29 -19.5696 2.00000 30 -19.5583 2.00000 31 -19.5528 2.00000 32 -19.5428 2.00000 33 -19.5303 2.00000 34 -19.5280 2.00000 35 -19.4880 2.00000 36 -19.4876 2.00000 37 -19.2801 2.00000 38 -19.2441 2.00000 39 -19.2049 2.00000 40 -19.2043 2.00000 41 -19.1987 2.00000 42 -19.1890 2.00000 43 -19.1753 2.00000 44 -19.1730 2.00000 45 -19.1679 2.00000 46 -19.1648 2.00000 47 -19.0848 2.00000 48 -19.0803 2.00000 49 -19.0607 2.00000 50 -19.0288 2.00000 51 -18.9767 2.00000 52 -18.9378 2.00000 53 -18.9371 2.00000 54 -18.9313 2.00000 55 -18.8999 2.00000 56 -18.8817 2.00000 57 -18.8793 2.00000 58 -18.8779 2.00000 59 -18.8231 2.00000 60 -18.8038 2.00000 61 -18.7667 2.00000 62 -18.7451 2.00000 63 -13.3926 2.00000 64 -13.3926 2.00000 65 -12.8318 2.00000 66 -12.8311 2.00000 67 -12.7913 2.00000 68 -12.7908 2.00000 69 -12.6896 2.00000 70 -12.6891 2.00000 71 -11.4667 2.00000 72 -11.4663 2.00000 73 -11.4534 2.00000 74 -11.4525 2.00000 75 -11.4230 2.00000 76 -11.4228 2.00000 77 -11.1943 2.00000 78 -11.1941 2.00000 79 -11.1688 2.00000 80 -11.1684 2.00000 81 -11.1561 2.00000 82 -11.1556 2.00000 83 -11.1180 2.00000 84 -11.1179 2.00000 85 -11.0904 2.00000 86 -11.0904 2.00000 87 -11.0588 2.00000 88 -11.0588 2.00000 89 -11.0383 2.00000 90 -11.0379 2.00000 91 -11.0329 2.00000 92 -11.0327 2.00000 93 -11.0200 2.00000 94 -11.0199 2.00000 95 -9.4482 2.00000 96 -9.3167 2.00000 97 -9.2423 2.00000 98 -9.1192 2.00000 99 -9.0214 2.00000 100 -8.8965 2.00000 101 -8.7994 2.00000 102 -8.6904 2.00000 103 -7.9989 2.00000 104 -7.8782 2.00000 105 -7.8275 2.00000 106 -7.6994 2.00000 107 -7.6897 2.00000 108 -7.6708 2.00000 109 -7.6430 2.00000 110 -7.6412 2.00000 111 -7.5628 2.00000 112 -7.5620 2.00000 113 -7.4506 2.00000 114 -7.4285 2.00000 115 -7.4168 2.00000 116 -7.4124 2.00000 117 -7.3932 2.00000 118 -7.3855 2.00000 119 -7.2956 2.00000 120 -7.2908 2.00000 121 -7.2590 2.00000 122 -7.2193 2.00000 123 -7.1454 2.00000 124 -7.0762 2.00000 125 -7.0153 2.00000 126 -7.0069 2.00000 127 -6.9733 2.00000 128 -6.9322 2.00000 129 -6.7385 2.00000 130 -6.7093 2.00000 131 -6.6879 2.00000 132 -6.6491 2.00000 133 -6.5927 2.00000 134 -6.5798 2.00000 135 -6.5420 2.00000 136 -6.5012 2.00000 137 -6.4195 2.00000 138 -6.3710 2.00000 139 -6.3262 2.00000 140 -6.2445 2.00000 141 -6.2208 2.00000 142 -6.2046 2.00000 143 -6.0832 2.00000 144 -6.0813 2.00000 145 -5.9617 2.00000 146 -5.9438 2.00000 147 -5.7511 2.00000 148 -5.7283 2.00000 149 -5.3266 2.00000 150 -5.3052 2.00000 151 -5.1883 2.00000 152 -5.1364 2.00000 153 -4.9150 2.00000 154 -4.8984 2.00000 155 -4.8605 2.00000 156 -4.8119 2.00000 157 -4.7610 2.00000 158 -4.7191 2.00000 159 -4.5735 2.00000 160 -4.5684 2.00000 161 -4.5082 2.00000 162 -4.4880 2.00000 163 -4.4265 2.00000 164 -4.4108 2.00000 165 -4.3245 2.00000 166 -4.3238 2.00000 167 -4.1488 2.00000 168 -4.1207 2.00000 169 -3.8110 2.00000 170 -3.7659 2.00000 171 -3.7144 2.00000 172 -3.6745 2.00000 173 -3.6254 2.00000 174 -3.5928 2.00000 175 -3.5596 2.00000 176 -3.5074 2.00000 177 -3.4732 2.00000 178 -3.4434 2.00000 179 -3.3920 2.00000 180 -3.3758 2.00000 181 -3.2631 2.00000 182 -3.2600 2.00000 183 -3.2352 2.00000 184 -3.2199 2.00000 185 -3.1757 2.00000 186 -3.1649 2.00000 187 -3.1627 2.00000 188 -3.1553 2.00000 189 -3.1199 2.00000 190 -3.0967 2.00000 191 -3.0520 2.00000 192 -2.9752 2.00000 193 -2.9724 2.00000 194 -2.9398 2.00000 195 -2.9153 2.00000 196 -2.8991 2.00000 197 -2.8681 2.00000 198 -2.8307 2.00000 199 -2.8060 2.00000 200 -2.7433 2.00000 201 -2.6956 2.00000 202 -2.6874 2.00000 203 -2.5858 2.00000 204 -2.5648 2.00000 205 -2.5509 2.00000 206 -2.5462 2.00000 207 -2.5152 2.00000 208 -2.5010 2.00000 209 -2.4247 2.00000 210 -2.3911 2.00000 211 -2.3083 2.00000 212 -2.3076 2.00000 213 -2.2330 2.00000 214 -2.2277 2.00000 215 -2.2013 2.00000 216 -2.1798 2.00000 217 -2.1426 2.00000 218 -2.1210 2.00000 219 -2.1098 2.00000 220 -2.0049 2.00000 221 -1.9889 2.00000 222 -1.9573 2.00000 223 -1.8886 2.00000 224 -1.7863 2.00000 225 -1.7855 2.00000 226 -1.7694 2.00000 227 -1.7318 2.00000 228 -1.7214 2.00000 229 -1.5778 2.00000 230 -1.5770 2.00000 231 -1.5174 2.00000 232 -1.5096 2.00000 233 -1.4968 2.00000 234 -1.4457 2.00000 235 -1.3958 2.00000 236 -1.3877 2.00000 237 -1.3118 2.00000 238 -1.2653 2.00000 239 -1.2643 2.00000 240 -1.1969 2.00000 241 -1.1889 2.00000 242 -1.1698 2.00000 243 -1.1622 2.00000 244 -1.1422 2.00000 245 -1.1279 2.00000 246 -1.0954 2.00000 247 -1.0919 2.00000 248 -1.0751 2.00000 249 -1.0289 2.00000 250 -1.0109 2.00000 251 -1.0039 2.00000 252 -0.9907 2.00000 253 -0.9849 2.00000 254 -0.9651 2.00000 255 -0.9233 2.00000 256 -0.9171 2.00000 257 -0.9016 2.00000 258 -0.8891 2.00000 259 -0.8761 2.00000 260 -0.8564 2.00000 261 -0.8497 2.00000 262 -0.8263 2.00000 263 -0.8045 2.00000 264 -0.7828 2.00000 265 -0.7734 2.00000 266 -0.7727 2.00000 267 -0.7697 2.00000 268 -0.7611 2.00000 269 -0.7157 2.00000 270 -0.7154 2.00000 271 -0.6811 2.00000 272 -0.6462 2.00000 273 -0.6441 2.00000 274 -0.6148 2.00000 275 -0.5771 2.00000 276 -0.5658 2.00000 277 -0.5537 2.00000 278 -0.4993 2.00000 279 -0.3565 2.00000 280 -0.3462 2.00000 281 5.0265 0.00000 282 5.1736 0.00000 283 6.1051 0.00000 284 6.2088 0.00000 285 6.4521 0.00000 286 6.6451 0.00000 287 6.6546 0.00000 288 6.7604 0.00000 289 6.9165 0.00000 290 7.0165 0.00000 291 7.1142 0.00000 292 7.2012 0.00000 293 7.2685 0.00000 294 7.3100 0.00000 295 7.3123 0.00000 296 7.3463 0.00000 297 7.3912 0.00000 298 7.5158 0.00000 299 7.5558 0.00000 300 7.5720 0.00000 301 7.6394 0.00000 302 7.6411 0.00000 303 7.7163 0.00000 304 7.7550 0.00000 305 7.7837 0.00000 306 7.7944 0.00000 307 7.8780 0.00000 308 7.9210 0.00000 309 7.9311 0.00000 310 7.9422 0.00000 311 7.9707 0.00000 312 8.0194 0.00000 313 8.0556 0.00000 314 8.0557 0.00000 315 8.0877 0.00000 316 8.1157 0.00000 317 8.1548 0.00000 318 8.2040 0.00000 319 8.2127 0.00000 320 8.2514 0.00000 321 8.3249 0.00000 322 8.3371 0.00000 323 8.3628 0.00000 324 8.4172 0.00000 325 8.4374 0.00000 326 8.4680 0.00000 327 8.4859 0.00000 328 8.4994 0.00000 329 8.5453 0.00000 330 8.5543 0.00000 331 8.5615 0.00000 332 8.6493 0.00000 333 8.6498 0.00000 334 8.6992 0.00000 335 8.7227 0.00000 336 8.7907 0.00000 337 8.7920 0.00000 338 8.8530 0.00000 339 8.8699 0.00000 340 8.9361 0.00000 341 8.9501 0.00000 342 8.9879 0.00000 343 8.9979 0.00000 344 9.0381 0.00000 345 9.0454 0.00000 346 9.0466 0.00000 347 9.1377 0.00000 348 9.1752 0.00000 349 9.1891 0.00000 350 9.2024 0.00000 351 9.2295 0.00000 352 9.2412 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9491 2.00000 2 -27.9491 2.00000 3 -27.6595 2.00000 4 -27.6595 2.00000 5 -27.5407 2.00000 6 -27.5406 2.00000 7 -27.5350 2.00000 8 -27.5348 2.00000 9 -23.4356 2.00000 10 -23.4293 2.00000 11 -23.3703 2.00000 12 -23.3637 2.00000 13 -23.1275 2.00000 14 -23.1198 2.00000 15 -23.0642 2.00000 16 -23.0615 2.00000 17 -19.9508 2.00000 18 -19.9074 2.00000 19 -19.9041 2.00000 20 -19.8589 2.00000 21 -19.7831 2.00000 22 -19.7666 2.00000 23 -19.7536 2.00000 24 -19.7517 2.00000 25 -19.6900 2.00000 26 -19.6673 2.00000 27 -19.6638 2.00000 28 -19.6623 2.00000 29 -19.5701 2.00000 30 -19.5592 2.00000 31 -19.5518 2.00000 32 -19.5400 2.00000 33 -19.5326 2.00000 34 -19.5279 2.00000 35 -19.4878 2.00000 36 -19.4878 2.00000 37 -19.2773 2.00000 38 -19.2462 2.00000 39 -19.2110 2.00000 40 -19.2068 2.00000 41 -19.1938 2.00000 42 -19.1891 2.00000 43 -19.1776 2.00000 44 -19.1709 2.00000 45 -19.1670 2.00000 46 -19.1655 2.00000 47 -19.0852 2.00000 48 -19.0746 2.00000 49 -19.0560 2.00000 50 -19.0364 2.00000 51 -18.9779 2.00000 52 -18.9375 2.00000 53 -18.9368 2.00000 54 -18.9315 2.00000 55 -18.9004 2.00000 56 -18.8809 2.00000 57 -18.8798 2.00000 58 -18.8773 2.00000 59 -18.8227 2.00000 60 -18.8041 2.00000 61 -18.7672 2.00000 62 -18.7450 2.00000 63 -13.3934 2.00000 64 -13.3918 2.00000 65 -12.8347 2.00000 66 -12.8281 2.00000 67 -12.7926 2.00000 68 -12.7892 2.00000 69 -12.6912 2.00000 70 -12.6876 2.00000 71 -11.4671 2.00000 72 -11.4661 2.00000 73 -11.4533 2.00000 74 -11.4527 2.00000 75 -11.4230 2.00000 76 -11.4227 2.00000 77 -11.1955 2.00000 78 -11.1927 2.00000 79 -11.1692 2.00000 80 -11.1661 2.00000 81 -11.1582 2.00000 82 -11.1562 2.00000 83 -11.1224 2.00000 84 -11.1123 2.00000 85 -11.0937 2.00000 86 -11.0889 2.00000 87 -11.0605 2.00000 88 -11.0571 2.00000 89 -11.0410 2.00000 90 -11.0343 2.00000 91 -11.0331 2.00000 92 -11.0329 2.00000 93 -11.0211 2.00000 94 -11.0190 2.00000 95 -9.4593 2.00000 96 -9.2806 2.00000 97 -9.2488 2.00000 98 -9.0980 2.00000 99 -9.0602 2.00000 100 -8.8783 2.00000 101 -8.8683 2.00000 102 -8.6343 2.00000 103 -8.0034 2.00000 104 -7.8629 2.00000 105 -7.8335 2.00000 106 -7.7242 2.00000 107 -7.6919 2.00000 108 -7.6704 2.00000 109 -7.6471 2.00000 110 -7.6264 2.00000 111 -7.6174 2.00000 112 -7.4791 2.00000 113 -7.4498 2.00000 114 -7.4464 2.00000 115 -7.4320 2.00000 116 -7.4159 2.00000 117 -7.3757 2.00000 118 -7.3606 2.00000 119 -7.2950 2.00000 120 -7.2742 2.00000 121 -7.2576 2.00000 122 -7.2543 2.00000 123 -7.1896 2.00000 124 -7.0781 2.00000 125 -7.0083 2.00000 126 -6.9810 2.00000 127 -6.9735 2.00000 128 -6.8845 2.00000 129 -6.8091 2.00000 130 -6.7552 2.00000 131 -6.6410 2.00000 132 -6.6251 2.00000 133 -6.6082 2.00000 134 -6.5598 2.00000 135 -6.5324 2.00000 136 -6.5132 2.00000 137 -6.4239 2.00000 138 -6.3688 2.00000 139 -6.3436 2.00000 140 -6.2342 2.00000 141 -6.2208 2.00000 142 -6.1981 2.00000 143 -6.0923 2.00000 144 -6.0756 2.00000 145 -5.9714 2.00000 146 -5.9312 2.00000 147 -5.7422 2.00000 148 -5.7383 2.00000 149 -5.3531 2.00000 150 -5.2567 2.00000 151 -5.2130 2.00000 152 -5.1319 2.00000 153 -4.9319 2.00000 154 -4.9111 2.00000 155 -4.8218 2.00000 156 -4.8140 2.00000 157 -4.7715 2.00000 158 -4.6760 2.00000 159 -4.6319 2.00000 160 -4.5577 2.00000 161 -4.4939 2.00000 162 -4.4820 2.00000 163 -4.4680 2.00000 164 -4.3688 2.00000 165 -4.3400 2.00000 166 -4.3292 2.00000 167 -4.1556 2.00000 168 -4.1153 2.00000 169 -3.8265 2.00000 170 -3.7417 2.00000 171 -3.7361 2.00000 172 -3.6705 2.00000 173 -3.6198 2.00000 174 -3.6161 2.00000 175 -3.5065 2.00000 176 -3.5059 2.00000 177 -3.5045 2.00000 178 -3.4090 2.00000 179 -3.4038 2.00000 180 -3.3900 2.00000 181 -3.2968 2.00000 182 -3.2613 2.00000 183 -3.2301 2.00000 184 -3.2260 2.00000 185 -3.1918 2.00000 186 -3.1608 2.00000 187 -3.1449 2.00000 188 -3.1346 2.00000 189 -3.1007 2.00000 190 -3.0971 2.00000 191 -3.0585 2.00000 192 -3.0007 2.00000 193 -2.9871 2.00000 194 -2.9321 2.00000 195 -2.9003 2.00000 196 -2.8828 2.00000 197 -2.8725 2.00000 198 -2.8240 2.00000 199 -2.7802 2.00000 200 -2.7441 2.00000 201 -2.7105 2.00000 202 -2.6633 2.00000 203 -2.5823 2.00000 204 -2.5778 2.00000 205 -2.5580 2.00000 206 -2.5445 2.00000 207 -2.5378 2.00000 208 -2.4840 2.00000 209 -2.4349 2.00000 210 -2.3900 2.00000 211 -2.3308 2.00000 212 -2.2790 2.00000 213 -2.2327 2.00000 214 -2.2148 2.00000 215 -2.2014 2.00000 216 -2.1875 2.00000 217 -2.1776 2.00000 218 -2.1178 2.00000 219 -2.0386 2.00000 220 -2.0200 2.00000 221 -1.9848 2.00000 222 -1.9688 2.00000 223 -1.9095 2.00000 224 -1.7929 2.00000 225 -1.7821 2.00000 226 -1.7672 2.00000 227 -1.7656 2.00000 228 -1.7103 2.00000 229 -1.5794 2.00000 230 -1.5640 2.00000 231 -1.5115 2.00000 232 -1.5097 2.00000 233 -1.5018 2.00000 234 -1.4402 2.00000 235 -1.3948 2.00000 236 -1.3815 2.00000 237 -1.3141 2.00000 238 -1.2646 2.00000 239 -1.2605 2.00000 240 -1.2319 2.00000 241 -1.2019 2.00000 242 -1.1791 2.00000 243 -1.1533 2.00000 244 -1.1510 2.00000 245 -1.1113 2.00000 246 -1.1074 2.00000 247 -1.0556 2.00000 248 -1.0505 2.00000 249 -1.0408 2.00000 250 -1.0354 2.00000 251 -1.0032 2.00000 252 -0.9891 2.00000 253 -0.9773 2.00000 254 -0.9393 2.00000 255 -0.9365 2.00000 256 -0.9042 2.00000 257 -0.9009 2.00000 258 -0.8872 2.00000 259 -0.8833 2.00000 260 -0.8727 2.00000 261 -0.8544 2.00000 262 -0.8431 2.00000 263 -0.8185 2.00000 264 -0.7957 2.00000 265 -0.7915 2.00000 266 -0.7656 2.00000 267 -0.7517 2.00000 268 -0.7281 2.00000 269 -0.7090 2.00000 270 -0.7002 2.00000 271 -0.6800 2.00000 272 -0.6613 2.00000 273 -0.6507 2.00000 274 -0.6128 2.00000 275 -0.5901 2.00000 276 -0.5666 2.00000 277 -0.5560 2.00000 278 -0.4988 2.00000 279 -0.3526 2.00000 280 -0.3402 2.00000 281 5.2169 0.00000 282 5.4012 0.00000 283 5.4332 0.00000 284 5.9978 0.00000 285 6.5893 0.00000 286 6.6551 0.00000 287 6.8743 0.00000 288 6.9253 0.00000 289 6.9861 0.00000 290 7.0828 0.00000 291 7.1372 0.00000 292 7.1461 0.00000 293 7.2943 0.00000 294 7.3469 0.00000 295 7.3554 0.00000 296 7.3883 0.00000 297 7.3917 0.00000 298 7.4203 0.00000 299 7.4410 0.00000 300 7.5412 0.00000 301 7.6034 0.00000 302 7.7164 0.00000 303 7.7521 0.00000 304 7.7795 0.00000 305 7.8117 0.00000 306 7.8390 0.00000 307 7.8741 0.00000 308 7.8867 0.00000 309 7.8968 0.00000 310 7.9569 0.00000 311 7.9914 0.00000 312 8.0014 0.00000 313 8.0437 0.00000 314 8.0533 0.00000 315 8.0893 0.00000 316 8.1095 0.00000 317 8.1299 0.00000 318 8.1525 0.00000 319 8.1753 0.00000 320 8.2524 0.00000 321 8.2566 0.00000 322 8.2917 0.00000 323 8.3735 0.00000 324 8.4246 0.00000 325 8.4270 0.00000 326 8.4776 0.00000 327 8.5021 0.00000 328 8.5331 0.00000 329 8.5456 0.00000 330 8.5763 0.00000 331 8.6488 0.00000 332 8.6943 0.00000 333 8.7215 0.00000 334 8.7312 0.00000 335 8.7482 0.00000 336 8.7523 0.00000 337 8.7796 0.00000 338 8.7812 0.00000 339 8.8073 0.00000 340 8.8430 0.00000 341 8.8943 0.00000 342 8.9341 0.00000 343 8.9538 0.00000 344 8.9957 0.00000 345 9.0534 0.00000 346 9.0652 0.00000 347 9.0711 0.00000 348 9.1491 0.00000 349 9.1605 0.00000 350 9.1653 0.00000 351 9.2333 0.00000 352 9.2456 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9491 2.00000 2 -27.9491 2.00000 3 -27.6595 2.00000 4 -27.6595 2.00000 5 -27.5407 2.00000 6 -27.5406 2.00000 7 -27.5350 2.00000 8 -27.5349 2.00000 9 -23.4368 2.00000 10 -23.4274 2.00000 11 -23.3683 2.00000 12 -23.3652 2.00000 13 -23.1269 2.00000 14 -23.1212 2.00000 15 -23.0653 2.00000 16 -23.0605 2.00000 17 -19.9591 2.00000 18 -19.9208 2.00000 19 -19.8975 2.00000 20 -19.8461 2.00000 21 -19.7803 2.00000 22 -19.7767 2.00000 23 -19.7463 2.00000 24 -19.7462 2.00000 25 -19.6851 2.00000 26 -19.6707 2.00000 27 -19.6612 2.00000 28 -19.6612 2.00000 29 -19.5789 2.00000 30 -19.5788 2.00000 31 -19.5479 2.00000 32 -19.5335 2.00000 33 -19.5330 2.00000 34 -19.5098 2.00000 35 -19.4917 2.00000 36 -19.4862 2.00000 37 -19.2767 2.00000 38 -19.2405 2.00000 39 -19.2035 2.00000 40 -19.2009 2.00000 41 -19.1998 2.00000 42 -19.1883 2.00000 43 -19.1799 2.00000 44 -19.1742 2.00000 45 -19.1622 2.00000 46 -19.1593 2.00000 47 -19.0848 2.00000 48 -19.0769 2.00000 49 -19.0753 2.00000 50 -19.0278 2.00000 51 -18.9755 2.00000 52 -18.9407 2.00000 53 -18.9374 2.00000 54 -18.9343 2.00000 55 -18.8998 2.00000 56 -18.8837 2.00000 57 -18.8823 2.00000 58 -18.8789 2.00000 59 -18.8226 2.00000 60 -18.8024 2.00000 61 -18.7663 2.00000 62 -18.7453 2.00000 63 -13.3960 2.00000 64 -13.3954 2.00000 65 -12.8357 2.00000 66 -12.8299 2.00000 67 -12.7835 2.00000 68 -12.7820 2.00000 69 -12.6915 2.00000 70 -12.6869 2.00000 71 -11.4677 2.00000 72 -11.4670 2.00000 73 -11.4543 2.00000 74 -11.4522 2.00000 75 -11.4272 2.00000 76 -11.4265 2.00000 77 -11.1951 2.00000 78 -11.1922 2.00000 79 -11.1702 2.00000 80 -11.1654 2.00000 81 -11.1567 2.00000 82 -11.1567 2.00000 83 -11.1235 2.00000 84 -11.1134 2.00000 85 -11.0940 2.00000 86 -11.0877 2.00000 87 -11.0604 2.00000 88 -11.0568 2.00000 89 -11.0397 2.00000 90 -11.0351 2.00000 91 -11.0340 2.00000 92 -11.0334 2.00000 93 -11.0215 2.00000 94 -11.0182 2.00000 95 -9.4158 2.00000 96 -9.2247 2.00000 97 -9.2113 2.00000 98 -9.1234 2.00000 99 -9.0275 2.00000 100 -8.9186 2.00000 101 -8.9069 2.00000 102 -8.7476 2.00000 103 -7.9698 2.00000 104 -7.9029 2.00000 105 -7.8870 2.00000 106 -7.7075 2.00000 107 -7.7026 2.00000 108 -7.6826 2.00000 109 -7.6363 2.00000 110 -7.6153 2.00000 111 -7.5913 2.00000 112 -7.5091 2.00000 113 -7.4798 2.00000 114 -7.4706 2.00000 115 -7.4291 2.00000 116 -7.4061 2.00000 117 -7.3698 2.00000 118 -7.3542 2.00000 119 -7.3115 2.00000 120 -7.2883 2.00000 121 -7.2598 2.00000 122 -7.1733 2.00000 123 -7.1644 2.00000 124 -7.0991 2.00000 125 -7.0571 2.00000 126 -6.9416 2.00000 127 -6.8961 2.00000 128 -6.8849 2.00000 129 -6.7492 2.00000 130 -6.7315 2.00000 131 -6.6997 2.00000 132 -6.6488 2.00000 133 -6.5740 2.00000 134 -6.5676 2.00000 135 -6.5376 2.00000 136 -6.4986 2.00000 137 -6.3816 2.00000 138 -6.3381 2.00000 139 -6.3007 2.00000 140 -6.2766 2.00000 141 -6.2697 2.00000 142 -6.1599 2.00000 143 -6.1403 2.00000 144 -6.1313 2.00000 145 -5.9580 2.00000 146 -5.9440 2.00000 147 -5.7529 2.00000 148 -5.7165 2.00000 149 -5.3462 2.00000 150 -5.2687 2.00000 151 -5.1458 2.00000 152 -5.1242 2.00000 153 -4.9720 2.00000 154 -4.8939 2.00000 155 -4.8264 2.00000 156 -4.8207 2.00000 157 -4.8114 2.00000 158 -4.6579 2.00000 159 -4.6033 2.00000 160 -4.5706 2.00000 161 -4.5355 2.00000 162 -4.5129 2.00000 163 -4.4455 2.00000 164 -4.3609 2.00000 165 -4.3102 2.00000 166 -4.2744 2.00000 167 -4.2277 2.00000 168 -4.2066 2.00000 169 -3.8076 2.00000 170 -3.7865 2.00000 171 -3.7636 2.00000 172 -3.6281 2.00000 173 -3.5978 2.00000 174 -3.5579 2.00000 175 -3.4687 2.00000 176 -3.4349 2.00000 177 -3.4104 2.00000 178 -3.3502 2.00000 179 -3.3472 2.00000 180 -3.3202 2.00000 181 -3.3168 2.00000 182 -3.2416 2.00000 183 -3.2144 2.00000 184 -3.2083 2.00000 185 -3.1781 2.00000 186 -3.1705 2.00000 187 -3.1557 2.00000 188 -3.1387 2.00000 189 -3.1111 2.00000 190 -3.0948 2.00000 191 -3.0675 2.00000 192 -3.0591 2.00000 193 -3.0158 2.00000 194 -2.9711 2.00000 195 -2.9442 2.00000 196 -2.9070 2.00000 197 -2.9033 2.00000 198 -2.8627 2.00000 199 -2.7991 2.00000 200 -2.7784 2.00000 201 -2.7229 2.00000 202 -2.6548 2.00000 203 -2.6301 2.00000 204 -2.6120 2.00000 205 -2.6105 2.00000 206 -2.5983 2.00000 207 -2.5404 2.00000 208 -2.5265 2.00000 209 -2.4111 2.00000 210 -2.3981 2.00000 211 -2.3057 2.00000 212 -2.2605 2.00000 213 -2.2435 2.00000 214 -2.2220 2.00000 215 -2.1927 2.00000 216 -2.1921 2.00000 217 -2.1389 2.00000 218 -2.0386 2.00000 219 -2.0165 2.00000 220 -1.9844 2.00000 221 -1.9548 2.00000 222 -1.9534 2.00000 223 -1.8750 2.00000 224 -1.7953 2.00000 225 -1.7713 2.00000 226 -1.7678 2.00000 227 -1.7465 2.00000 228 -1.7402 2.00000 229 -1.5523 2.00000 230 -1.5510 2.00000 231 -1.5123 2.00000 232 -1.5096 2.00000 233 -1.5016 2.00000 234 -1.4633 2.00000 235 -1.4196 2.00000 236 -1.4002 2.00000 237 -1.3060 2.00000 238 -1.2928 2.00000 239 -1.2619 2.00000 240 -1.1982 2.00000 241 -1.1784 2.00000 242 -1.1571 2.00000 243 -1.1561 2.00000 244 -1.1538 2.00000 245 -1.1321 2.00000 246 -1.0977 2.00000 247 -1.0679 2.00000 248 -1.0429 2.00000 249 -1.0384 2.00000 250 -1.0373 2.00000 251 -0.9945 2.00000 252 -0.9640 2.00000 253 -0.9562 2.00000 254 -0.9516 2.00000 255 -0.9364 2.00000 256 -0.9122 2.00000 257 -0.9040 2.00000 258 -0.8982 2.00000 259 -0.8841 2.00000 260 -0.8761 2.00000 261 -0.8734 2.00000 262 -0.8552 2.00000 263 -0.8356 2.00000 264 -0.8193 2.00000 265 -0.8050 2.00000 266 -0.7776 2.00000 267 -0.7521 2.00000 268 -0.7521 2.00000 269 -0.7281 2.00000 270 -0.7138 2.00000 271 -0.7031 2.00000 272 -0.6533 2.00000 273 -0.6467 2.00000 274 -0.6357 2.00000 275 -0.5743 2.00000 276 -0.5721 2.00000 277 -0.5515 2.00000 278 -0.5473 2.00000 279 -0.3520 2.00000 280 -0.3273 2.00000 281 5.2547 0.00000 282 5.4500 0.00000 283 6.2324 0.00000 284 6.2485 0.00000 285 6.3447 0.00000 286 6.4475 0.00000 287 6.6272 0.00000 288 6.7915 0.00000 289 6.8083 0.00000 290 6.8785 0.00000 291 7.0250 0.00000 292 7.0709 0.00000 293 7.1110 0.00000 294 7.1470 0.00000 295 7.2827 0.00000 296 7.3157 0.00000 297 7.3190 0.00000 298 7.3396 0.00000 299 7.3768 0.00000 300 7.6127 0.00000 301 7.6159 0.00000 302 7.6232 0.00000 303 7.7260 0.00000 304 7.7664 0.00000 305 7.7708 0.00000 306 7.8309 0.00000 307 7.8752 0.00000 308 7.9468 0.00000 309 7.9493 0.00000 310 8.0392 0.00000 311 8.0508 0.00000 312 8.0557 0.00000 313 8.0563 0.00000 314 8.0829 0.00000 315 8.1178 0.00000 316 8.1879 0.00000 317 8.2389 0.00000 318 8.2410 0.00000 319 8.2577 0.00000 320 8.2909 0.00000 321 8.3444 0.00000 322 8.4021 0.00000 323 8.4167 0.00000 324 8.4316 0.00000 325 8.4766 0.00000 326 8.4941 0.00000 327 8.5341 0.00000 328 8.5931 0.00000 329 8.5935 0.00000 330 8.5950 0.00000 331 8.6000 0.00000 332 8.7544 0.00000 333 8.7848 0.00000 334 8.7914 0.00000 335 8.7942 0.00000 336 8.8015 0.00000 337 8.8266 0.00000 338 8.8805 0.00000 339 8.8929 0.00000 340 8.8942 0.00000 341 8.9218 0.00000 342 8.9518 0.00000 343 8.9588 0.00000 344 8.9826 0.00000 345 9.0797 0.00000 346 9.0951 0.00000 347 9.1064 0.00000 348 9.1196 0.00000 349 9.1225 0.00000 350 9.1246 0.00000 351 9.2232 0.00000 352 9.2637 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9491 2.00000 2 -27.9491 2.00000 3 -27.6595 2.00000 4 -27.6595 2.00000 5 -27.5406 2.00000 6 -27.5406 2.00000 7 -27.5349 2.00000 8 -27.5349 2.00000 9 -23.4361 2.00000 10 -23.4282 2.00000 11 -23.3693 2.00000 12 -23.3643 2.00000 13 -23.1274 2.00000 14 -23.1207 2.00000 15 -23.0649 2.00000 16 -23.0611 2.00000 17 -19.9589 2.00000 18 -19.9213 2.00000 19 -19.8976 2.00000 20 -19.8467 2.00000 21 -19.7780 2.00000 22 -19.7753 2.00000 23 -19.7486 2.00000 24 -19.7485 2.00000 25 -19.6809 2.00000 26 -19.6710 2.00000 27 -19.6635 2.00000 28 -19.6633 2.00000 29 -19.5812 2.00000 30 -19.5760 2.00000 31 -19.5490 2.00000 32 -19.5339 2.00000 33 -19.5302 2.00000 34 -19.5138 2.00000 35 -19.4891 2.00000 36 -19.4866 2.00000 37 -19.2738 2.00000 38 -19.2436 2.00000 39 -19.2046 2.00000 40 -19.2034 2.00000 41 -19.1989 2.00000 42 -19.1885 2.00000 43 -19.1784 2.00000 44 -19.1760 2.00000 45 -19.1620 2.00000 46 -19.1597 2.00000 47 -19.0814 2.00000 48 -19.0805 2.00000 49 -19.0657 2.00000 50 -19.0347 2.00000 51 -18.9762 2.00000 52 -18.9408 2.00000 53 -18.9366 2.00000 54 -18.9346 2.00000 55 -18.9003 2.00000 56 -18.8843 2.00000 57 -18.8818 2.00000 58 -18.8781 2.00000 59 -18.8223 2.00000 60 -18.8029 2.00000 61 -18.7666 2.00000 62 -18.7452 2.00000 63 -13.3959 2.00000 64 -13.3956 2.00000 65 -12.8330 2.00000 66 -12.8328 2.00000 67 -12.7829 2.00000 68 -12.7824 2.00000 69 -12.6891 2.00000 70 -12.6890 2.00000 71 -11.4677 2.00000 72 -11.4673 2.00000 73 -11.4536 2.00000 74 -11.4528 2.00000 75 -11.4270 2.00000 76 -11.4267 2.00000 77 -11.1938 2.00000 78 -11.1938 2.00000 79 -11.1691 2.00000 80 -11.1686 2.00000 81 -11.1560 2.00000 82 -11.1555 2.00000 83 -11.1191 2.00000 84 -11.1190 2.00000 85 -11.0903 2.00000 86 -11.0903 2.00000 87 -11.0586 2.00000 88 -11.0585 2.00000 89 -11.0378 2.00000 90 -11.0375 2.00000 91 -11.0338 2.00000 92 -11.0337 2.00000 93 -11.0198 2.00000 94 -11.0197 2.00000 95 -9.4157 2.00000 96 -9.2242 2.00000 97 -9.2096 2.00000 98 -9.1166 2.00000 99 -9.0297 2.00000 100 -8.9278 2.00000 101 -8.9087 2.00000 102 -8.7432 2.00000 103 -7.9687 2.00000 104 -7.9060 2.00000 105 -7.8849 2.00000 106 -7.7114 2.00000 107 -7.7107 2.00000 108 -7.6572 2.00000 109 -7.6417 2.00000 110 -7.6158 2.00000 111 -7.5814 2.00000 112 -7.5702 2.00000 113 -7.4880 2.00000 114 -7.4255 2.00000 115 -7.4044 2.00000 116 -7.3960 2.00000 117 -7.3777 2.00000 118 -7.3687 2.00000 119 -7.2988 2.00000 120 -7.2840 2.00000 121 -7.2594 2.00000 122 -7.1861 2.00000 123 -7.1711 2.00000 124 -7.0980 2.00000 125 -7.0642 2.00000 126 -6.9352 2.00000 127 -6.8934 2.00000 128 -6.8850 2.00000 129 -6.7582 2.00000 130 -6.7245 2.00000 131 -6.7020 2.00000 132 -6.6742 2.00000 133 -6.5728 2.00000 134 -6.5518 2.00000 135 -6.5302 2.00000 136 -6.5246 2.00000 137 -6.3648 2.00000 138 -6.3058 2.00000 139 -6.3017 2.00000 140 -6.2970 2.00000 141 -6.2662 2.00000 142 -6.1548 2.00000 143 -6.1466 2.00000 144 -6.1406 2.00000 145 -5.9559 2.00000 146 -5.9446 2.00000 147 -5.7429 2.00000 148 -5.7273 2.00000 149 -5.3209 2.00000 150 -5.2796 2.00000 151 -5.1512 2.00000 152 -5.1432 2.00000 153 -4.9325 2.00000 154 -4.9256 2.00000 155 -4.8481 2.00000 156 -4.8191 2.00000 157 -4.7447 2.00000 158 -4.7215 2.00000 159 -4.5697 2.00000 160 -4.5484 2.00000 161 -4.5478 2.00000 162 -4.5229 2.00000 163 -4.4209 2.00000 164 -4.4103 2.00000 165 -4.3079 2.00000 166 -4.2817 2.00000 167 -4.2319 2.00000 168 -4.2021 2.00000 169 -3.8160 2.00000 170 -3.7890 2.00000 171 -3.7522 2.00000 172 -3.6102 2.00000 173 -3.5881 2.00000 174 -3.5819 2.00000 175 -3.4822 2.00000 176 -3.4202 2.00000 177 -3.3861 2.00000 178 -3.3506 2.00000 179 -3.3447 2.00000 180 -3.3425 2.00000 181 -3.3255 2.00000 182 -3.2279 2.00000 183 -3.2202 2.00000 184 -3.2177 2.00000 185 -3.1851 2.00000 186 -3.1718 2.00000 187 -3.1603 2.00000 188 -3.1191 2.00000 189 -3.1045 2.00000 190 -3.0902 2.00000 191 -3.0747 2.00000 192 -3.0390 2.00000 193 -3.0335 2.00000 194 -2.9504 2.00000 195 -2.9298 2.00000 196 -2.9212 2.00000 197 -2.8889 2.00000 198 -2.8479 2.00000 199 -2.7875 2.00000 200 -2.7803 2.00000 201 -2.7266 2.00000 202 -2.7175 2.00000 203 -2.6320 2.00000 204 -2.6278 2.00000 205 -2.6018 2.00000 206 -2.5774 2.00000 207 -2.5428 2.00000 208 -2.5369 2.00000 209 -2.4040 2.00000 210 -2.3728 2.00000 211 -2.2926 2.00000 212 -2.2703 2.00000 213 -2.2414 2.00000 214 -2.2371 2.00000 215 -2.1890 2.00000 216 -2.1707 2.00000 217 -2.1626 2.00000 218 -2.0522 2.00000 219 -2.0271 2.00000 220 -1.9740 2.00000 221 -1.9671 2.00000 222 -1.9336 2.00000 223 -1.8822 2.00000 224 -1.7924 2.00000 225 -1.7781 2.00000 226 -1.7670 2.00000 227 -1.7590 2.00000 228 -1.7484 2.00000 229 -1.5541 2.00000 230 -1.5457 2.00000 231 -1.5194 2.00000 232 -1.5037 2.00000 233 -1.4768 2.00000 234 -1.4642 2.00000 235 -1.4243 2.00000 236 -1.3896 2.00000 237 -1.3111 2.00000 238 -1.3022 2.00000 239 -1.2601 2.00000 240 -1.1975 2.00000 241 -1.1727 2.00000 242 -1.1664 2.00000 243 -1.1579 2.00000 244 -1.1530 2.00000 245 -1.1172 2.00000 246 -1.1079 2.00000 247 -1.0799 2.00000 248 -1.0393 2.00000 249 -1.0295 2.00000 250 -1.0091 2.00000 251 -1.0050 2.00000 252 -0.9865 2.00000 253 -0.9713 2.00000 254 -0.9648 2.00000 255 -0.9522 2.00000 256 -0.9190 2.00000 257 -0.8922 2.00000 258 -0.8838 2.00000 259 -0.8776 2.00000 260 -0.8652 2.00000 261 -0.8574 2.00000 262 -0.8308 2.00000 263 -0.8172 2.00000 264 -0.8045 2.00000 265 -0.8020 2.00000 266 -0.7906 2.00000 267 -0.7757 2.00000 268 -0.7709 2.00000 269 -0.7219 2.00000 270 -0.7089 2.00000 271 -0.6934 2.00000 272 -0.6809 2.00000 273 -0.6417 2.00000 274 -0.6393 2.00000 275 -0.6090 2.00000 276 -0.5727 2.00000 277 -0.5634 2.00000 278 -0.4940 2.00000 279 -0.3523 2.00000 280 -0.3439 2.00000 281 5.4267 0.00000 282 5.6775 0.00000 283 5.8119 0.00000 284 5.8873 0.00000 285 6.4084 0.00000 286 6.4900 0.00000 287 6.6244 0.00000 288 6.7738 0.00000 289 6.7844 0.00000 290 6.9091 0.00000 291 7.0873 0.00000 292 7.0946 0.00000 293 7.1976 0.00000 294 7.2641 0.00000 295 7.3186 0.00000 296 7.3396 0.00000 297 7.3678 0.00000 298 7.4633 0.00000 299 7.5239 0.00000 300 7.5265 0.00000 301 7.5896 0.00000 302 7.6247 0.00000 303 7.6488 0.00000 304 7.7789 0.00000 305 7.8269 0.00000 306 7.8366 0.00000 307 7.9085 0.00000 308 7.9159 0.00000 309 7.9227 0.00000 310 7.9618 0.00000 311 8.0325 0.00000 312 8.0492 0.00000 313 8.0542 0.00000 314 8.1038 0.00000 315 8.1337 0.00000 316 8.1798 0.00000 317 8.2068 0.00000 318 8.2225 0.00000 319 8.2509 0.00000 320 8.2598 0.00000 321 8.3656 0.00000 322 8.3830 0.00000 323 8.4003 0.00000 324 8.4380 0.00000 325 8.4843 0.00000 326 8.4915 0.00000 327 8.5069 0.00000 328 8.5335 0.00000 329 8.5628 0.00000 330 8.5818 0.00000 331 8.6417 0.00000 332 8.6556 0.00000 333 8.6580 0.00000 334 8.7259 0.00000 335 8.7772 0.00000 336 8.8008 0.00000 337 8.8070 0.00000 338 8.8206 0.00000 339 8.8610 0.00000 340 8.9090 0.00000 341 8.9247 0.00000 342 9.0074 0.00000 343 9.0533 0.00000 344 9.0694 0.00000 345 9.0936 0.00000 346 9.1202 0.00000 347 9.1456 0.00000 348 9.1660 0.00000 349 9.1718 0.00000 350 9.1855 0.00000 351 9.2073 0.00000 352 9.2864 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9491 2.00000 2 -27.9491 2.00000 3 -27.6595 2.00000 4 -27.6595 2.00000 5 -27.5407 2.00000 6 -27.5406 2.00000 7 -27.5350 2.00000 8 -27.5349 2.00000 9 -23.4353 2.00000 10 -23.4290 2.00000 11 -23.3702 2.00000 12 -23.3635 2.00000 13 -23.1279 2.00000 14 -23.1202 2.00000 15 -23.0644 2.00000 16 -23.0616 2.00000 17 -19.9593 2.00000 18 -19.9207 2.00000 19 -19.8981 2.00000 20 -19.8452 2.00000 21 -19.7765 2.00000 22 -19.7756 2.00000 23 -19.7537 2.00000 24 -19.7474 2.00000 25 -19.6763 2.00000 26 -19.6712 2.00000 27 -19.6648 2.00000 28 -19.6646 2.00000 29 -19.5808 2.00000 30 -19.5767 2.00000 31 -19.5501 2.00000 32 -19.5310 2.00000 33 -19.5294 2.00000 34 -19.5183 2.00000 35 -19.4896 2.00000 36 -19.4844 2.00000 37 -19.2706 2.00000 38 -19.2455 2.00000 39 -19.2106 2.00000 40 -19.2055 2.00000 41 -19.1945 2.00000 42 -19.1883 2.00000 43 -19.1779 2.00000 44 -19.1767 2.00000 45 -19.1619 2.00000 46 -19.1604 2.00000 47 -19.0845 2.00000 48 -19.0707 2.00000 49 -19.0638 2.00000 50 -19.0390 2.00000 51 -18.9767 2.00000 52 -18.9409 2.00000 53 -18.9374 2.00000 54 -18.9351 2.00000 55 -18.9009 2.00000 56 -18.8848 2.00000 57 -18.8808 2.00000 58 -18.8775 2.00000 59 -18.8217 2.00000 60 -18.8034 2.00000 61 -18.7669 2.00000 62 -18.7451 2.00000 63 -13.3963 2.00000 64 -13.3951 2.00000 65 -12.8353 2.00000 66 -12.8303 2.00000 67 -12.7842 2.00000 68 -12.7810 2.00000 69 -12.6914 2.00000 70 -12.6867 2.00000 71 -11.4676 2.00000 72 -11.4674 2.00000 73 -11.4551 2.00000 74 -11.4514 2.00000 75 -11.4269 2.00000 76 -11.4267 2.00000 77 -11.1951 2.00000 78 -11.1923 2.00000 79 -11.1698 2.00000 80 -11.1663 2.00000 81 -11.1577 2.00000 82 -11.1562 2.00000 83 -11.1241 2.00000 84 -11.1128 2.00000 85 -11.0935 2.00000 86 -11.0887 2.00000 87 -11.0608 2.00000 88 -11.0563 2.00000 89 -11.0400 2.00000 90 -11.0346 2.00000 91 -11.0346 2.00000 92 -11.0332 2.00000 93 -11.0216 2.00000 94 -11.0181 2.00000 95 -9.4155 2.00000 96 -9.2229 2.00000 97 -9.2075 2.00000 98 -9.1086 2.00000 99 -9.0366 2.00000 100 -8.9292 2.00000 101 -8.9163 2.00000 102 -8.7383 2.00000 103 -7.9702 2.00000 104 -7.9051 2.00000 105 -7.8834 2.00000 106 -7.7242 2.00000 107 -7.6956 2.00000 108 -7.6641 2.00000 109 -7.6444 2.00000 110 -7.6194 2.00000 111 -7.6095 2.00000 112 -7.5098 2.00000 113 -7.4865 2.00000 114 -7.4639 2.00000 115 -7.4215 2.00000 116 -7.3879 2.00000 117 -7.3608 2.00000 118 -7.3327 2.00000 119 -7.3049 2.00000 120 -7.2753 2.00000 121 -7.2714 2.00000 122 -7.2101 2.00000 123 -7.1700 2.00000 124 -7.1096 2.00000 125 -7.0537 2.00000 126 -6.9269 2.00000 127 -6.8884 2.00000 128 -6.8690 2.00000 129 -6.7674 2.00000 130 -6.7575 2.00000 131 -6.6933 2.00000 132 -6.6286 2.00000 133 -6.6120 2.00000 134 -6.6096 2.00000 135 -6.5192 2.00000 136 -6.4909 2.00000 137 -6.3392 2.00000 138 -6.3047 2.00000 139 -6.3040 2.00000 140 -6.2994 2.00000 141 -6.2652 2.00000 142 -6.1789 2.00000 143 -6.1409 2.00000 144 -6.1295 2.00000 145 -5.9701 2.00000 146 -5.9275 2.00000 147 -5.7398 2.00000 148 -5.7360 2.00000 149 -5.3321 2.00000 150 -5.2226 2.00000 151 -5.1914 2.00000 152 -5.1395 2.00000 153 -4.9468 2.00000 154 -4.9220 2.00000 155 -4.8552 2.00000 156 -4.8049 2.00000 157 -4.7947 2.00000 158 -4.6547 2.00000 159 -4.5879 2.00000 160 -4.5356 2.00000 161 -4.5356 2.00000 162 -4.5346 2.00000 163 -4.4581 2.00000 164 -4.4005 2.00000 165 -4.3031 2.00000 166 -4.2890 2.00000 167 -4.2291 2.00000 168 -4.2079 2.00000 169 -3.8083 2.00000 170 -3.7881 2.00000 171 -3.7670 2.00000 172 -3.6130 2.00000 173 -3.6022 2.00000 174 -3.5507 2.00000 175 -3.4632 2.00000 176 -3.4071 2.00000 177 -3.3804 2.00000 178 -3.3755 2.00000 179 -3.3454 2.00000 180 -3.3349 2.00000 181 -3.3108 2.00000 182 -3.2655 2.00000 183 -3.2325 2.00000 184 -3.2042 2.00000 185 -3.1673 2.00000 186 -3.1599 2.00000 187 -3.1545 2.00000 188 -3.1342 2.00000 189 -3.0997 2.00000 190 -3.0840 2.00000 191 -3.0685 2.00000 192 -3.0426 2.00000 193 -3.0216 2.00000 194 -2.9667 2.00000 195 -2.9488 2.00000 196 -2.9459 2.00000 197 -2.8882 2.00000 198 -2.8219 2.00000 199 -2.8032 2.00000 200 -2.7689 2.00000 201 -2.7176 2.00000 202 -2.7015 2.00000 203 -2.6325 2.00000 204 -2.6286 2.00000 205 -2.6105 2.00000 206 -2.5627 2.00000 207 -2.5387 2.00000 208 -2.5304 2.00000 209 -2.4419 2.00000 210 -2.3595 2.00000 211 -2.2822 2.00000 212 -2.2737 2.00000 213 -2.2420 2.00000 214 -2.2389 2.00000 215 -2.1890 2.00000 216 -2.1660 2.00000 217 -2.1640 2.00000 218 -2.0626 2.00000 219 -2.0134 2.00000 220 -1.9814 2.00000 221 -1.9700 2.00000 222 -1.9448 2.00000 223 -1.8844 2.00000 224 -1.7882 2.00000 225 -1.7864 2.00000 226 -1.7731 2.00000 227 -1.7709 2.00000 228 -1.7464 2.00000 229 -1.5452 2.00000 230 -1.5448 2.00000 231 -1.5229 2.00000 232 -1.5017 2.00000 233 -1.4632 2.00000 234 -1.4631 2.00000 235 -1.4140 2.00000 236 -1.3878 2.00000 237 -1.3094 2.00000 238 -1.2926 2.00000 239 -1.2505 2.00000 240 -1.2301 2.00000 241 -1.1970 2.00000 242 -1.1939 2.00000 243 -1.1586 2.00000 244 -1.1466 2.00000 245 -1.1268 2.00000 246 -1.1224 2.00000 247 -1.0542 2.00000 248 -1.0521 2.00000 249 -1.0263 2.00000 250 -1.0040 2.00000 251 -1.0016 2.00000 252 -0.9710 2.00000 253 -0.9511 2.00000 254 -0.9285 2.00000 255 -0.9266 2.00000 256 -0.9121 2.00000 257 -0.9079 2.00000 258 -0.9054 2.00000 259 -0.8827 2.00000 260 -0.8604 2.00000 261 -0.8592 2.00000 262 -0.8418 2.00000 263 -0.8394 2.00000 264 -0.8130 2.00000 265 -0.8052 2.00000 266 -0.7888 2.00000 267 -0.7633 2.00000 268 -0.7410 2.00000 269 -0.7234 2.00000 270 -0.7176 2.00000 271 -0.6959 2.00000 272 -0.6562 2.00000 273 -0.6497 2.00000 274 -0.6434 2.00000 275 -0.6285 2.00000 276 -0.5996 2.00000 277 -0.5529 2.00000 278 -0.4932 2.00000 279 -0.3447 2.00000 280 -0.3415 2.00000 281 5.5192 0.00000 282 5.6999 0.00000 283 5.9515 0.00000 284 6.0086 0.00000 285 6.0700 0.00000 286 6.2129 0.00000 287 6.3979 0.00000 288 6.6975 0.00000 289 6.9986 0.00000 290 7.0206 0.00000 291 7.1888 0.00000 292 7.2149 0.00000 293 7.2406 0.00000 294 7.3151 0.00000 295 7.3392 0.00000 296 7.3696 0.00000 297 7.3969 0.00000 298 7.4085 0.00000 299 7.4557 0.00000 300 7.5808 0.00000 301 7.6035 0.00000 302 7.6595 0.00000 303 7.7740 0.00000 304 7.7804 0.00000 305 7.7816 0.00000 306 7.8477 0.00000 307 7.8653 0.00000 308 7.8875 0.00000 309 7.9352 0.00000 310 7.9886 0.00000 311 8.0008 0.00000 312 8.0744 0.00000 313 8.0769 0.00000 314 8.1291 0.00000 315 8.1453 0.00000 316 8.1458 0.00000 317 8.1741 0.00000 318 8.2446 0.00000 319 8.2537 0.00000 320 8.2626 0.00000 321 8.3038 0.00000 322 8.3476 0.00000 323 8.3845 0.00000 324 8.4079 0.00000 325 8.4148 0.00000 326 8.4389 0.00000 327 8.4732 0.00000 328 8.5508 0.00000 329 8.5613 0.00000 330 8.5840 0.00000 331 8.6100 0.00000 332 8.6356 0.00000 333 8.7133 0.00000 334 8.7590 0.00000 335 8.7875 0.00000 336 8.7891 0.00000 337 8.7974 0.00000 338 8.8612 0.00000 339 8.8783 0.00000 340 8.8998 0.00000 341 8.9123 0.00000 342 8.9339 0.00000 343 8.9340 0.00000 344 9.0588 0.00000 345 9.0658 0.00000 346 9.1330 0.00000 347 9.1639 0.00000 348 9.2371 0.00000 349 9.2556 0.00000 350 9.2648 0.00000 351 9.2806 0.00000 352 9.2910 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.160 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.160 -2.167 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.715 0.000 -0.000 -16.470 0.000 -0.000 -0.001 -0.001 0.000 -16.719 0.001 0.000 -16.473 0.001 -0.001 -0.002 -0.000 0.001 -16.718 -0.000 0.001 -16.472 0.000 0.000 -16.470 0.000 -0.000 -16.221 0.000 -0.000 -0.001 -0.001 0.000 -16.473 0.001 0.000 -16.224 0.001 -0.001 -0.002 -0.000 0.001 -16.472 -0.000 0.001 -16.223 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.019 -0.027 0.000 0.019 0.028 0.000 0.000 0.001 -0.001 0.001 -0.006 0.227 0.000 0.093 0.021 0.000 -0.081 -0.006 0.000 0.000 0.000 -0.001 -0.001 0.000 0.000 3.448 0.000 0.000 -1.416 0.000 0.000 0.037 0.010 0.000 0.000 0.000 -0.019 0.093 0.000 3.252 0.007 0.000 -1.260 0.004 0.000 0.000 0.035 -0.013 -0.006 -0.027 0.021 0.000 0.007 3.316 0.000 0.004 -1.311 0.000 0.000 -0.019 -0.008 -0.010 0.000 0.000 -1.416 0.000 0.000 1.395 0.000 0.000 -0.029 -0.008 0.000 0.000 0.000 0.019 -0.081 0.000 -1.260 0.004 0.000 1.277 -0.016 0.000 0.000 -0.028 0.014 0.005 0.028 -0.006 0.000 0.004 -1.311 0.000 -0.016 1.317 0.000 0.000 0.015 0.008 0.011 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.008 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.000 0.000 0.035 -0.019 0.000 -0.028 0.015 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.006 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2999585 Edisp (eV): -12.74997 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.96359 1161.96359 1161.96359 Ewald -5479.36358 -8343.05267 -7267.76919 0.00000 -0.00000 382.63858 Hartree 5793.16988 3863.87363 4341.66779 0.00002 0.00002 253.08350 E(xc) -2509.74855 -2514.14844 -2510.74333 0.00015 0.00003 1.24632 Local -8609.60603 -4020.57015 -5364.53093 0.00169 -0.00003 -613.23850 n-local -688.75739 -697.25156 -688.22754 -0.01469 -0.00027 -1.96945 augment 157.38721 170.38583 155.83927 -0.00058 -0.00037 -0.55999 Kinetic 10187.53846 10393.76061 10185.80084 0.06395 0.00135 -22.12627 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.89426 -14.98052 -13.67766 -0.00000 0.00000 0.37913 ------------------------------------------------------------------------------------- Total -1.31068 -0.01968 0.32285 0.00000 0.00000 -0.54668 in kB -1.41311 -0.02121 0.34808 0.00000 0.00000 -0.58940 external pressure = -0.36 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.05 direct lattice vectors reciprocal lattice vectors 19.748658984 0.000000000 -0.078421337 0.050654504 -0.062590823 0.004571890 9.874329492 7.988391515 -0.039210668 0.000000000 0.125181646 0.000000000 -0.850489719 0.000000000 9.423046995 0.000421562 0.000000000 0.106160835 length of vectors 19.748814688 12.701114888 9.461350191 0.080649812 0.125181646 0.106161672 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.129E+03 0.108E-04 0.469E+02 0.128E+03 0.130E-10 -.474E+02 0.631E+00 0.271E-19 0.527E+00 -.365E-02 0.768E-06 -.771E-03 0.129E+03 -.108E-04 -.469E+02 -.128E+03 -.131E-10 0.474E+02 -.631E+00 -.271E-19 -.527E+00 0.365E-02 -.768E-06 0.771E-03 -.133E+03 -.207E-05 0.585E+02 0.132E+03 -.473E-12 -.585E+02 0.512E+00 0.000E+00 0.478E-01 -.868E-03 -.805E-06 -.119E-02 0.133E+03 0.207E-05 -.585E+02 -.132E+03 0.505E-12 0.585E+02 -.512E+00 0.000E+00 -.478E-01 0.868E-03 0.805E-06 0.119E-02 -.380E+02 -.784E+02 -.645E+02 0.375E+02 0.778E+02 0.650E+02 0.464E+00 0.590E+00 -.459E+00 -.251E-02 -.422E-02 0.107E-02 0.380E+02 -.784E+02 0.645E+02 -.375E+02 0.778E+02 -.650E+02 -.464E+00 0.590E+00 0.459E+00 0.251E-02 -.422E-02 -.107E-02 0.380E+02 0.784E+02 0.645E+02 -.375E+02 -.778E+02 -.650E+02 -.464E+00 -.590E+00 0.459E+00 0.251E-02 0.422E-02 -.107E-02 -.380E+02 0.784E+02 -.645E+02 0.375E+02 -.778E+02 0.650E+02 0.464E+00 -.590E+00 -.459E+00 -.251E-02 0.422E-02 0.107E-02 -.720E-12 0.102E-13 -.220E-11 -.681E-13 -.229E-13 -.236E-12 0.126E-28 0.000E+00 0.000E+00 -.579E-12 -.595E-13 -.719E-12 0.178E-13 0.137E-12 0.172E-14 0.325E-12 -.611E-14 -.474E-13 0.631E-29 0.000E+00 0.101E-27 -.185E-12 -.369E-13 0.828E-12 -.648E-13 -.166E-13 -.145E-13 0.936E-13 0.155E-12 -.122E-12 -.126E-28 0.000E+00 -.101E-27 0.880E-13 -.162E-12 -.299E-12 -.504E-12 -.383E-12 0.186E-11 0.924E-13 -.165E-12 -.129E-12 -.757E-28 0.000E+00 0.000E+00 0.244E-13 -.265E-12 -.103E-11 -.141E+01 0.135E+01 0.137E+01 0.135E+01 -.126E+01 -.174E+01 0.832E-01 -.587E-01 0.398E+00 0.101E-03 0.106E-04 0.357E-03 0.141E+01 0.135E+01 -.137E+01 -.135E+01 -.126E+01 0.174E+01 -.832E-01 -.587E-01 -.398E+00 -.101E-03 0.106E-04 -.357E-03 0.141E+01 -.135E+01 -.137E+01 -.135E+01 0.126E+01 0.174E+01 -.832E-01 0.587E-01 -.398E+00 -.101E-03 -.106E-04 -.357E-03 -.141E+01 -.135E+01 0.137E+01 0.135E+01 0.126E+01 -.174E+01 0.832E-01 0.587E-01 0.398E+00 0.101E-03 -.106E-04 0.357E-03 -.554E+02 -.623E+00 -.248E+01 0.543E+02 -.117E+01 0.318E+01 0.116E+01 0.187E+01 -.716E+00 -.591E-02 -.455E-02 -.123E-02 0.554E+02 -.623E+00 0.248E+01 -.543E+02 -.117E+01 -.318E+01 -.116E+01 0.187E+01 0.716E+00 0.591E-02 -.455E-02 0.123E-02 0.554E+02 0.623E+00 0.248E+01 -.543E+02 0.117E+01 -.318E+01 -.116E+01 -.187E+01 0.716E+00 0.591E-02 0.455E-02 0.123E-02 -.554E+02 0.623E+00 -.248E+01 0.543E+02 0.117E+01 0.318E+01 0.116E+01 -.187E+01 -.716E+00 -.591E-02 0.455E-02 -.123E-02 0.521E+02 0.366E+01 0.106E+02 -.545E+02 -.235E+01 -.107E+02 0.231E+01 -.134E+01 0.620E-01 0.860E-02 0.539E-03 0.457E-04 -.521E+02 0.366E+01 -.106E+02 0.545E+02 -.235E+01 0.107E+02 -.231E+01 -.134E+01 -.620E-01 -.860E-02 0.539E-03 -.450E-04 -.521E+02 -.366E+01 -.106E+02 0.545E+02 0.235E+01 0.107E+02 -.231E+01 0.134E+01 -.620E-01 -.860E-02 -.539E-03 -.457E-04 0.521E+02 -.366E+01 0.106E+02 -.545E+02 0.235E+01 -.107E+02 0.231E+01 0.134E+01 0.620E-01 0.860E-02 -.539E-03 0.450E-04 0.120E+02 -.506E-05 -.523E+02 -.123E+02 -.823E-12 0.525E+02 0.368E+00 0.000E+00 -.248E+00 -.403E-02 -.389E-06 0.501E-03 -.120E+02 0.506E-05 0.523E+02 0.123E+02 0.889E-12 -.525E+02 -.368E+00 0.000E+00 0.248E+00 0.403E-02 0.389E-06 -.501E-03 0.336E+02 -.286E-05 0.717E+02 -.342E+02 0.161E-11 -.722E+02 0.635E+00 0.000E+00 0.549E+00 -.261E-02 -.710E-06 0.472E-02 -.336E+02 0.286E-05 -.717E+02 0.342E+02 -.161E-11 0.722E+02 -.635E+00 0.000E+00 -.549E+00 0.261E-02 0.710E-06 -.472E-02 0.175E+02 -.780E+02 0.293E+02 -.178E+02 0.781E+02 -.297E+02 0.312E+00 -.750E-01 0.289E+00 -.353E-02 -.116E-02 0.425E-03 -.175E+02 -.780E+02 -.293E+02 0.178E+02 0.781E+02 0.297E+02 -.312E+00 -.750E-01 -.289E+00 0.353E-02 -.116E-02 -.425E-03 -.175E+02 0.780E+02 -.293E+02 0.178E+02 -.781E+02 0.297E+02 -.312E+00 0.750E-01 -.289E+00 0.353E-02 0.116E-02 -.425E-03 0.175E+02 0.780E+02 0.293E+02 -.178E+02 -.781E+02 -.297E+02 0.312E+00 0.750E-01 0.289E+00 -.353E-02 0.116E-02 0.425E-03 0.239E+02 -.216E+03 0.970E+02 -.342E+02 0.251E+03 -.116E+03 0.104E+02 -.356E+02 0.194E+02 -.456E-02 -.210E-02 -.129E-02 -.239E+02 -.216E+03 -.970E+02 0.342E+02 0.251E+03 0.116E+03 -.104E+02 -.356E+02 -.194E+02 0.456E-02 -.210E-02 0.129E-02 -.239E+02 0.216E+03 -.970E+02 0.342E+02 -.251E+03 0.116E+03 -.104E+02 0.356E+02 -.194E+02 0.456E-02 0.210E-02 0.129E-02 0.239E+02 0.216E+03 0.970E+02 -.342E+02 -.251E+03 -.116E+03 0.104E+02 0.356E+02 0.194E+02 -.456E-02 0.210E-02 -.129E-02 0.907E+01 0.228E+03 0.111E+03 -.179E+02 -.265E+03 -.133E+03 0.882E+01 0.365E+02 0.217E+02 -.286E-02 0.274E-02 0.258E-02 -.907E+01 0.228E+03 -.111E+03 0.179E+02 -.265E+03 0.133E+03 -.882E+01 0.365E+02 -.217E+02 0.286E-02 0.274E-02 -.258E-02 -.907E+01 -.228E+03 -.111E+03 0.179E+02 0.265E+03 0.133E+03 -.882E+01 -.365E+02 -.217E+02 0.286E-02 -.274E-02 -.258E-02 0.907E+01 -.228E+03 0.111E+03 -.179E+02 0.265E+03 -.133E+03 0.882E+01 -.365E+02 0.217E+02 -.286E-02 -.274E-02 0.258E-02 0.354E+02 0.416E+01 -.233E+03 -.497E+02 -.478E+01 0.274E+03 0.143E+02 0.606E+00 -.415E+02 0.181E-03 -.330E-02 -.261E-02 -.354E+02 0.416E+01 0.233E+03 0.497E+02 -.478E+01 -.274E+03 -.143E+02 0.606E+00 0.415E+02 -.181E-03 -.330E-02 0.261E-02 -.354E+02 -.416E+01 0.233E+03 0.497E+02 0.478E+01 -.274E+03 -.143E+02 -.606E+00 0.415E+02 -.181E-03 0.330E-02 0.261E-02 0.354E+02 -.416E+01 -.233E+03 -.497E+02 0.478E+01 0.274E+03 0.143E+02 -.606E+00 -.415E+02 0.181E-03 0.330E-02 -.261E-02 -.116E+02 -.199E+03 0.107E+03 0.304E+01 0.233E+03 -.125E+03 0.873E+01 -.337E+02 0.180E+02 -.452E-02 -.127E-02 -.935E-03 0.116E+02 -.199E+03 -.107E+03 -.304E+01 0.233E+03 0.125E+03 -.873E+01 -.337E+02 -.180E+02 0.452E-02 -.127E-02 0.935E-03 0.116E+02 0.199E+03 -.107E+03 -.304E+01 -.233E+03 0.125E+03 -.873E+01 0.337E+02 -.180E+02 0.452E-02 0.127E-02 0.935E-03 -.116E+02 0.199E+03 0.107E+03 0.304E+01 -.233E+03 -.125E+03 0.873E+01 0.337E+02 0.180E+02 -.452E-02 0.127E-02 -.935E-03 0.130E+02 0.196E+03 0.106E+03 -.237E+02 -.228E+03 -.123E+03 0.109E+02 0.323E+02 0.170E+02 -.393E-02 0.415E-02 0.139E-02 -.130E+02 0.196E+03 -.106E+03 0.237E+02 -.228E+03 0.123E+03 -.109E+02 0.323E+02 -.170E+02 0.393E-02 0.415E-02 -.139E-02 -.130E+02 -.196E+03 -.106E+03 0.237E+02 0.228E+03 0.123E+03 -.109E+02 -.323E+02 -.170E+02 0.393E-02 -.415E-02 -.139E-02 0.130E+02 -.196E+03 0.106E+03 -.237E+02 0.228E+03 -.123E+03 0.109E+02 -.323E+02 0.170E+02 -.393E-02 -.415E-02 0.139E-02 0.264E+02 -.115E-01 -.222E+03 -.390E+02 0.681E+00 0.261E+03 0.126E+02 -.632E+00 -.392E+02 -.594E-02 -.116E-02 -.448E-02 -.264E+02 -.115E-01 0.222E+03 0.390E+02 0.681E+00 -.261E+03 -.126E+02 -.632E+00 0.392E+02 0.594E-02 -.116E-02 0.448E-02 -.264E+02 0.115E-01 0.222E+03 0.390E+02 -.681E+00 -.261E+03 -.126E+02 0.632E+00 0.392E+02 0.594E-02 0.116E-02 0.448E-02 0.264E+02 0.115E-01 -.222E+03 -.390E+02 -.681E+00 0.261E+03 0.126E+02 0.632E+00 -.392E+02 -.594E-02 0.116E-02 -.448E-02 -.246E+03 -.489E+02 -.109E+02 0.286E+03 0.554E+02 0.148E+02 -.403E+02 -.643E+01 -.393E+01 -.333E-02 -.201E-02 0.271E-02 0.246E+03 -.489E+02 0.109E+02 -.286E+03 0.554E+02 -.148E+02 0.403E+02 -.643E+01 0.393E+01 0.333E-02 -.202E-02 -.271E-02 0.246E+03 0.489E+02 0.109E+02 -.286E+03 -.554E+02 -.148E+02 0.403E+02 0.643E+01 0.393E+01 0.333E-02 0.201E-02 -.271E-02 -.246E+03 0.489E+02 -.109E+02 0.286E+03 -.554E+02 0.148E+02 -.403E+02 0.643E+01 -.393E+01 -.333E-02 0.202E-02 0.271E-02 -.273E+03 0.192E+02 -.946E+00 0.320E+03 -.206E+02 0.151E+01 -.471E+02 0.143E+01 -.590E+00 0.125E-02 -.197E-03 -.739E-03 0.273E+03 0.192E+02 0.946E+00 -.320E+03 -.206E+02 -.151E+01 0.471E+02 0.143E+01 0.590E+00 -.125E-02 -.197E-03 0.740E-03 0.273E+03 -.192E+02 0.946E+00 -.320E+03 0.206E+02 -.151E+01 0.471E+02 -.143E+01 0.590E+00 -.125E-02 0.197E-03 0.739E-03 -.273E+03 -.192E+02 -.946E+00 0.320E+03 0.206E+02 0.151E+01 -.471E+02 -.143E+01 -.590E+00 0.125E-02 0.197E-03 -.740E-03 -.651E+01 -.973E-06 -.117E+03 -.915E+01 -.140E-11 0.849E+02 0.157E+02 0.000E+00 0.322E+02 -.627E-02 0.136E-06 0.190E-02 0.651E+01 0.973E-06 0.117E+03 0.915E+01 0.147E-11 -.849E+02 -.157E+02 0.000E+00 -.322E+02 0.627E-02 -.136E-06 -.190E-02 -.938E+00 0.630E-05 -.102E+03 -.282E+01 0.313E-11 0.693E+02 0.371E+01 0.271E-19 0.330E+02 -.207E-02 0.615E-06 0.230E-02 0.938E+00 -.630E-05 0.102E+03 0.282E+01 -.317E-11 -.693E+02 -.371E+01 -.271E-19 -.330E+02 0.207E-02 -.615E-06 -.230E-02 0.217E+02 0.521E+02 0.225E+00 -.276E+02 -.194E+02 -.930E+01 0.595E+01 -.327E+02 0.911E+01 0.119E-02 0.273E-02 0.469E-02 -.217E+02 0.521E+02 -.225E+00 0.276E+02 -.194E+02 0.930E+01 -.595E+01 -.327E+02 -.911E+01 -.119E-02 0.273E-02 -.469E-02 -.217E+02 -.521E+02 -.225E+00 0.276E+02 0.194E+02 0.930E+01 -.595E+01 0.327E+02 -.911E+01 -.119E-02 -.273E-02 -.469E-02 0.217E+02 -.521E+02 0.225E+00 -.276E+02 0.194E+02 -.930E+01 0.595E+01 0.327E+02 0.911E+01 0.119E-02 -.273E-02 0.469E-02 0.195E+02 -.109E+03 0.138E+03 -.565E+02 0.104E+03 -.154E+03 0.370E+02 0.574E+01 0.158E+02 -.357E-02 0.377E-03 0.707E-02 -.195E+02 -.109E+03 -.138E+03 0.565E+02 0.104E+03 0.154E+03 -.370E+02 0.574E+01 -.158E+02 0.357E-02 0.377E-03 -.707E-02 -.195E+02 0.109E+03 -.138E+03 0.565E+02 -.104E+03 0.154E+03 -.370E+02 -.574E+01 -.158E+02 0.357E-02 -.377E-03 -.707E-02 0.195E+02 0.109E+03 0.138E+03 -.565E+02 -.104E+03 -.154E+03 0.370E+02 -.574E+01 0.158E+02 -.357E-02 -.377E-03 0.707E-02 0.248E+02 0.109E+03 0.963E+02 -.618E+02 -.971E+02 -.972E+02 0.369E+02 -.119E+02 0.900E+00 -.257E-02 0.183E-02 -.277E-02 -.248E+02 0.109E+03 -.963E+02 0.618E+02 -.971E+02 0.972E+02 -.369E+02 -.119E+02 -.900E+00 0.256E-02 0.183E-02 0.277E-02 -.248E+02 -.109E+03 -.963E+02 0.618E+02 0.971E+02 0.972E+02 -.369E+02 0.119E+02 -.900E+00 0.257E-02 -.183E-02 0.277E-02 0.248E+02 -.109E+03 0.963E+02 -.618E+02 0.971E+02 -.972E+02 0.369E+02 0.119E+02 0.900E+00 -.256E-02 -.183E-02 -.277E-02 -.194E+02 0.338E+02 -.274E+02 0.414E+02 -.121E+02 0.400E+02 -.219E+02 -.217E+02 -.126E+02 -.349E-02 -.205E-02 0.161E-02 0.194E+02 0.338E+02 0.274E+02 -.414E+02 -.121E+02 -.400E+02 0.219E+02 -.217E+02 0.126E+02 0.349E-02 -.205E-02 -.161E-02 0.194E+02 -.338E+02 0.274E+02 -.414E+02 0.121E+02 -.400E+02 0.219E+02 0.217E+02 0.126E+02 0.349E-02 0.205E-02 -.161E-02 -.194E+02 -.338E+02 -.274E+02 0.414E+02 0.121E+02 0.400E+02 -.219E+02 0.217E+02 -.126E+02 -.349E-02 0.205E-02 0.161E-02 0.316E+02 0.119E-04 -.506E+02 -.596E+02 0.253E-12 0.276E+02 0.280E+02 0.271E-19 0.229E+02 0.577E-03 0.718E-06 -.166E-03 -.316E+02 -.119E-04 0.506E+02 0.596E+02 -.287E-12 -.276E+02 -.280E+02 -.271E-19 -.229E+02 -.577E-03 -.718E-06 0.166E-03 -.735E+02 -.641E-05 -.338E+02 0.815E+02 -.526E-13 0.350E+02 -.793E+01 0.169E-20 -.120E+01 -.107E-02 -.260E-07 -.201E-03 0.735E+02 0.641E-05 0.338E+02 -.815E+02 0.628E-13 -.350E+02 0.793E+01 -.169E-20 0.120E+01 0.107E-02 0.260E-07 0.201E-03 0.286E+02 0.807E-07 -.934E+02 -.323E+02 -.415E-12 0.101E+03 0.366E+01 0.000E+00 -.765E+01 -.294E-03 0.356E-08 -.468E-03 -.286E+02 -.807E-07 0.934E+02 0.323E+02 0.411E-12 -.101E+03 -.366E+01 0.000E+00 0.765E+01 0.294E-03 -.355E-08 0.468E-03 -.530E+02 0.182E-06 -.379E+02 0.598E+02 0.207E-12 0.408E+02 -.674E+01 0.000E+00 -.291E+01 -.102E-02 0.977E-07 -.235E-03 0.530E+02 -.182E-06 0.379E+02 -.598E+02 -.212E-12 -.408E+02 0.674E+01 0.000E+00 0.291E+01 0.102E-02 -.977E-07 0.235E-03 0.490E+02 0.258E-05 -.875E+02 -.543E+02 0.211E-12 0.941E+02 0.527E+01 0.000E+00 -.659E+01 -.600E-04 0.706E-07 -.190E-03 -.490E+02 -.258E-05 0.875E+02 0.543E+02 -.211E-12 -.941E+02 -.527E+01 0.000E+00 0.659E+01 0.600E-04 -.706E-07 0.190E-03 -.356E+02 0.281E+02 -.483E+02 0.400E+02 -.301E+02 0.535E+02 -.435E+01 0.200E+01 -.517E+01 -.129E-03 0.236E-03 0.203E-04 0.356E+02 0.281E+02 0.483E+02 -.400E+02 -.301E+02 -.535E+02 0.435E+01 0.200E+01 0.517E+01 0.129E-03 0.237E-03 -.203E-04 0.356E+02 -.281E+02 0.483E+02 -.400E+02 0.301E+02 -.535E+02 0.435E+01 -.200E+01 0.517E+01 0.129E-03 -.236E-03 -.203E-04 -.356E+02 -.281E+02 -.483E+02 0.400E+02 0.301E+02 0.535E+02 -.435E+01 -.200E+01 -.517E+01 -.129E-03 -.237E-03 0.203E-04 0.384E+02 0.657E+02 0.220E+02 -.424E+02 -.718E+02 -.241E+02 0.397E+01 0.614E+01 0.211E+01 -.540E-03 0.151E-03 0.198E-03 -.384E+02 0.657E+02 -.220E+02 0.424E+02 -.718E+02 0.241E+02 -.397E+01 0.614E+01 -.211E+01 0.540E-03 0.151E-03 -.198E-03 -.384E+02 -.657E+02 -.220E+02 0.424E+02 0.718E+02 0.241E+02 -.397E+01 -.614E+01 -.211E+01 0.540E-03 -.151E-03 -.198E-03 0.384E+02 -.657E+02 0.220E+02 -.424E+02 0.718E+02 -.241E+02 0.397E+01 -.614E+01 0.211E+01 -.540E-03 -.151E-03 0.198E-03 -.619E+02 -.170E+02 0.481E+02 0.688E+02 0.163E+02 -.522E+02 -.686E+01 0.666E+00 0.403E+01 -.707E-03 -.125E-03 0.256E-03 0.619E+02 -.170E+02 -.481E+02 -.688E+02 0.163E+02 0.522E+02 0.686E+01 0.666E+00 -.403E+01 0.707E-03 -.125E-03 -.256E-03 0.619E+02 0.170E+02 -.481E+02 -.688E+02 -.163E+02 0.522E+02 0.686E+01 -.666E+00 -.403E+01 0.707E-03 0.125E-03 -.256E-03 -.619E+02 0.170E+02 0.481E+02 0.688E+02 -.163E+02 -.522E+02 -.686E+01 -.666E+00 0.403E+01 -.707E-03 0.125E-03 0.256E-03 -.244E+02 -.464E+02 -.243E+02 0.262E+02 0.500E+02 0.311E+02 -.182E+01 -.362E+01 -.674E+01 -.602E-03 -.384E-03 -.323E-03 0.244E+02 -.464E+02 0.243E+02 -.262E+02 0.500E+02 -.311E+02 0.182E+01 -.362E+01 0.674E+01 0.602E-03 -.384E-03 0.323E-03 0.244E+02 0.464E+02 0.243E+02 -.262E+02 -.500E+02 -.311E+02 0.182E+01 0.362E+01 0.674E+01 0.602E-03 0.384E-03 0.323E-03 -.244E+02 0.464E+02 -.243E+02 0.262E+02 -.500E+02 0.311E+02 -.182E+01 0.362E+01 -.674E+01 -.602E-03 0.384E-03 -.323E-03 -.496E+02 0.241E+02 0.647E+02 0.548E+02 -.240E+02 -.712E+02 -.527E+01 -.176E+00 0.652E+01 -.729E-03 0.526E-03 0.551E-04 0.496E+02 0.241E+02 -.647E+02 -.548E+02 -.240E+02 0.712E+02 0.527E+01 -.176E+00 -.652E+01 0.729E-03 0.527E-03 -.553E-04 0.496E+02 -.241E+02 -.647E+02 -.548E+02 0.240E+02 0.712E+02 0.527E+01 0.176E+00 -.652E+01 0.729E-03 -.526E-03 -.551E-04 -.496E+02 -.241E+02 0.647E+02 0.548E+02 0.240E+02 -.712E+02 -.527E+01 0.176E+00 0.652E+01 -.729E-03 -.527E-03 0.553E-04 -.336E+02 0.544E+02 -.238E+02 0.367E+02 -.589E+02 0.298E+02 -.310E+01 0.446E+01 -.600E+01 -.453E-03 0.352E-03 -.127E-03 0.336E+02 0.544E+02 0.238E+02 -.367E+02 -.589E+02 -.298E+02 0.310E+01 0.446E+01 0.600E+01 0.453E-03 0.352E-03 0.127E-03 0.336E+02 -.544E+02 0.238E+02 -.367E+02 0.589E+02 -.298E+02 0.310E+01 -.446E+01 0.600E+01 0.453E-03 -.352E-03 0.127E-03 -.336E+02 -.544E+02 -.238E+02 0.367E+02 0.589E+02 0.298E+02 -.310E+01 -.446E+01 -.600E+01 -.453E-03 -.352E-03 -.127E-03 -.104E+01 0.808E+02 -.328E+01 0.158E+01 -.887E+02 0.270E+01 -.551E+00 0.774E+01 0.556E+00 -.421E-03 0.790E-03 0.706E-04 0.104E+01 0.808E+02 0.328E+01 -.158E+01 -.887E+02 -.270E+01 0.551E+00 0.774E+01 -.556E+00 0.420E-03 0.790E-03 -.706E-04 0.104E+01 -.808E+02 0.328E+01 -.158E+01 0.887E+02 -.270E+01 0.551E+00 -.774E+01 -.556E+00 0.421E-03 -.790E-03 -.706E-04 -.104E+01 -.808E+02 -.328E+01 0.158E+01 0.887E+02 0.270E+01 -.551E+00 -.774E+01 0.556E+00 -.420E-03 -.790E-03 0.706E-04 0.450E+02 -.124E+02 0.218E+02 -.518E+02 0.143E+02 -.256E+02 0.672E+01 -.192E+01 0.381E+01 -.695E-03 0.220E-03 0.137E-03 -.450E+02 -.124E+02 -.218E+02 0.518E+02 0.143E+02 0.256E+02 -.672E+01 -.192E+01 -.381E+01 0.694E-03 0.220E-03 -.137E-03 -.450E+02 0.124E+02 -.218E+02 0.518E+02 -.143E+02 0.256E+02 -.672E+01 0.192E+01 -.381E+01 0.695E-03 -.220E-03 -.137E-03 0.450E+02 0.124E+02 0.218E+02 -.518E+02 -.143E+02 -.256E+02 0.672E+01 0.192E+01 0.381E+01 -.694E-03 -.220E-03 0.137E-03 -.598E+02 0.600E-05 0.153E+02 0.669E+02 0.118E-12 -.177E+02 -.708E+01 0.000E+00 0.240E+01 -.107E-02 0.994E-07 0.370E-03 0.598E+02 -.600E-05 -.153E+02 -.669E+02 -.116E-12 0.177E+02 0.708E+01 0.000E+00 -.240E+01 0.107E-02 -.994E-07 -.370E-03 0.133E+02 0.161E-05 -.797E+02 -.137E+02 -.912E-13 0.880E+02 0.461E+00 0.000E+00 -.816E+01 -.442E-03 0.442E-07 -.241E-03 -.133E+02 -.161E-05 0.797E+02 0.137E+02 0.929E-13 -.880E+02 -.461E+00 0.000E+00 0.816E+01 0.442E-03 -.442E-07 0.241E-03 ----------------------------------------------------------------------------------------------- -.146E-09 -.436E-10 -.347E-10 0.126E-12 -.393E-12 -.227E-12 0.250E-13 -.355E-14 -.178E-14 -.346E-11 -.110E-10 -.466E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39274 0.00000 3.91520 0.003329 0.000000 0.014418 5.50543 0.00000 5.42943 -0.003329 0.000000 -0.014418 2.97874 0.00000 8.71289 -0.000983 0.000000 0.005590 15.91943 0.00000 0.63173 0.000983 0.000000 -0.005590 22.87049 4.96656 7.84177 0.016578 -0.008717 0.002770 15.77634 4.96656 1.42443 -0.016578 -0.008717 -0.002770 5.90201 3.02184 1.46364 -0.016578 0.008717 -0.002770 12.99616 3.02184 7.88098 0.016578 0.008717 0.002770 9.44908 0.00000 4.67231 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.51192 3.99420 4.69192 0.000000 0.000000 0.000000 14.38625 3.99420 4.65271 0.000000 0.000000 0.000000 19.56102 4.00427 2.23933 0.019013 0.011395 0.039838 19.08580 4.00427 7.02687 -0.019013 0.011395 -0.039838 9.21147 3.98412 7.06608 -0.019013 -0.011395 -0.039838 9.68669 3.98412 2.27854 0.019013 -0.011395 0.039838 21.21354 5.27834 4.76818 0.037078 0.054738 -0.004583 17.43329 5.27834 4.49802 -0.037078 0.054738 0.004583 7.55896 2.71005 4.53723 -0.037078 -0.054738 0.004583 11.33921 2.71005 4.80739 0.037078 -0.054738 -0.004583 16.96790 2.73169 9.24465 -0.071584 -0.043964 -0.017131 21.67893 2.73169 0.02155 0.071584 -0.043964 0.017131 11.80460 5.25670 0.06076 0.071584 0.043964 0.017131 7.09357 5.25670 9.28386 -0.071584 0.043964 -0.017131 3.91315 0.00000 2.51254 -0.013647 0.000000 -0.000862 14.98502 0.00000 6.83209 0.013647 0.000000 0.000862 2.23248 0.00000 5.63570 0.008176 0.000000 0.019427 16.66569 0.00000 3.70892 -0.008176 0.000000 -0.019427 23.27487 6.19017 1.22090 -0.015952 0.004250 -0.001998 15.37196 6.19017 8.04530 0.015952 0.004250 0.001998 5.49763 1.79822 8.08451 0.015952 -0.004250 0.001998 13.40054 1.79822 1.26011 -0.015952 -0.004250 -0.001998 20.35305 3.85945 8.59903 0.033528 -0.006954 0.005753 18.29377 3.85945 0.66717 -0.033528 -0.006954 -0.005753 8.41945 4.12894 0.70638 -0.033528 0.006954 -0.005753 10.47872 4.12894 8.63824 0.033528 0.006954 0.005753 20.80121 4.15013 3.90443 0.009997 -0.037992 -0.023537 17.84562 4.15013 5.36178 -0.009997 -0.037992 0.023537 7.97129 3.83826 5.40099 -0.009997 0.037992 0.023537 10.92688 3.83826 3.94364 0.009997 0.037992 -0.023537 20.63607 5.12443 6.11623 -0.037854 -0.007944 0.020116 18.01076 5.12443 3.14997 0.037854 -0.007944 -0.020116 8.13643 2.86396 3.18918 0.037854 0.007944 -0.020116 10.76174 2.86396 6.15545 -0.037854 0.007944 0.020116 20.76673 6.57318 4.14425 0.057676 -0.051928 0.070605 17.88009 6.57318 5.12195 -0.057676 -0.051928 -0.070605 8.00576 1.41521 5.16116 -0.057676 0.051928 -0.070605 10.89240 1.41521 4.18346 0.057676 0.051928 0.070605 20.30648 1.44072 8.86131 0.045667 0.016017 -0.045736 18.34034 1.44072 0.40489 -0.045667 0.016017 0.045736 8.46602 6.54768 0.44410 -0.045667 -0.016017 0.045736 10.43215 6.54768 8.90052 0.045667 -0.016017 -0.045736 21.14631 2.91470 1.40334 0.040819 0.025731 0.011231 17.50052 2.91470 7.86286 -0.040819 0.025731 -0.011231 7.62619 5.07369 7.90207 -0.040819 -0.025731 -0.011231 11.27198 5.07369 1.44255 0.040819 -0.025731 0.011231 22.70143 5.35014 4.87331 -0.066389 0.024575 -0.027371 15.94540 5.35014 4.39289 0.066389 0.024575 0.027371 6.07107 2.63825 4.43210 0.066389 -0.024575 0.027371 12.82710 2.63825 4.91252 -0.066389 -0.024575 -0.027371 3.40279 2.68304 0.10750 -0.166288 -0.002538 0.004203 15.49538 2.68304 9.23712 0.166288 -0.002538 -0.004203 25.36971 5.30535 9.19791 0.166288 0.002538 -0.004203 13.27712 5.30535 0.06829 -0.166288 0.002538 0.004203 0.73639 0.00000 1.94817 0.010569 0.000000 0.013296 18.16178 0.00000 7.39646 -0.010569 0.000000 -0.013296 9.98143 0.00000 6.62770 -0.049834 0.000000 -0.060137 8.91674 0.00000 2.71693 0.049834 0.000000 0.060137 3.56796 2.74345 6.05468 0.033001 0.011834 0.021589 15.33021 2.74345 3.28995 -0.033001 0.011834 -0.021589 25.20454 5.24494 3.25074 -0.033001 -0.011834 -0.021589 13.44229 5.24494 6.01547 0.033001 -0.011834 0.021589 20.27086 5.80824 1.50823 -0.011350 0.006703 0.038832 18.37597 5.80824 7.75798 0.011350 0.006703 -0.038832 8.50164 2.18015 7.79719 0.011350 -0.006703 -0.038832 10.39653 2.18015 1.54744 -0.011350 -0.006703 0.038832 19.77000 2.23373 6.18659 -0.038307 0.029441 -0.002038 18.87683 2.23373 3.07961 0.038307 0.029441 0.002038 9.00250 5.75466 3.11882 0.038307 -0.029441 0.002038 9.89567 5.75466 6.22581 -0.038307 -0.029441 -0.002038 3.62064 2.99624 3.14870 -0.005962 0.061379 0.017541 15.27753 2.99624 6.19592 0.005962 0.061379 -0.017541 25.15186 4.99215 6.15671 0.005962 -0.061379 -0.017541 13.49497 4.99215 3.10949 -0.005962 -0.061379 0.017541 12.21162 0.00000 7.94071 -0.012990 0.000000 -0.056603 6.68655 0.00000 1.40391 0.012990 0.000000 0.056603 1.70585 0.00000 2.11036 0.045113 0.000000 -0.016416 17.19232 0.00000 7.23426 -0.045113 0.000000 0.016416 0.32748 0.00000 2.82935 -0.083274 0.000000 0.009737 18.57069 0.00000 6.51528 0.083274 0.000000 -0.009737 10.89204 0.00000 7.03755 0.029887 0.000000 0.040946 8.00613 0.00000 2.30708 -0.029887 0.000000 -0.040946 9.37836 0.00000 7.38906 0.007527 0.000000 0.010110 9.51981 0.00000 1.95557 -0.007527 0.000000 -0.010110 4.18514 2.43513 6.78707 0.021944 0.014204 -0.000867 14.71303 2.43513 2.55755 -0.021944 0.014204 0.000867 24.58736 5.55326 2.51834 -0.021944 -0.014204 0.000867 14.05947 5.55326 6.74786 0.021944 -0.014204 -0.000867 3.06343 1.93111 5.78863 -0.003991 -0.007433 0.002700 15.83474 1.93111 3.55600 0.003991 -0.007433 -0.002700 25.70907 6.05728 3.51679 0.003991 0.007433 -0.002700 12.93776 6.05728 5.74942 -0.003991 0.007433 0.002700 21.12877 5.72884 1.02998 0.025204 -0.002250 -0.008440 17.51806 5.72884 8.23622 -0.025204 -0.002250 0.008440 7.64373 2.25955 8.27543 -0.025204 0.002250 0.008440 11.25444 2.25955 1.06919 0.025204 0.002250 -0.008440 20.52121 6.25885 2.35182 -0.011023 -0.006736 0.022461 18.12562 6.25885 6.91439 0.011023 -0.006736 -0.022461 8.25129 1.72954 6.95360 0.011023 0.006736 -0.022461 10.64688 1.72954 2.39103 -0.011023 0.006736 0.022461 20.40204 2.24778 5.44411 -0.010358 0.008819 -0.021998 18.24479 2.24778 3.82210 0.010358 0.008819 0.021998 8.37046 5.74061 3.86131 0.010358 -0.008819 0.021998 10.52771 5.74061 5.48332 -0.010358 -0.008819 -0.021998 20.16982 1.69101 6.90274 0.014394 -0.014984 -0.001928 18.47701 1.69101 2.36346 -0.014394 -0.014984 0.001928 8.60268 6.29738 2.40267 -0.014394 0.014984 0.001928 10.29549 6.29738 6.94195 0.014394 0.014984 -0.001928 3.68272 2.01328 3.07246 0.013336 -0.076932 -0.008616 15.21545 2.01328 6.27217 -0.013336 -0.076932 0.008616 25.08978 5.97511 6.23296 -0.013336 0.076932 0.008616 13.55705 5.97511 3.03325 0.013336 0.076932 -0.008616 22.53366 3.22187 2.59539 -0.035349 -0.011106 0.001356 16.11317 3.22187 6.67081 0.035349 -0.011106 -0.001356 6.23884 4.76652 6.71002 0.035349 0.011106 -0.001356 12.65933 4.76652 2.63460 -0.035349 0.011106 0.001356 13.16028 0.00000 7.64985 0.057971 0.000000 -0.010754 5.73788 0.00000 1.69478 -0.057971 0.000000 0.010754 12.18180 0.00000 8.92008 0.029084 0.000000 0.075958 6.71637 0.00000 0.42454 -0.029084 0.000000 -0.075958 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1689718408 eV energy without entropy= -689.1689718408 energy(sigma->0) = -689.16897184 d Force = 0.3113581E-02[-0.442E-03, 0.667E-02] d Energy = 0.3306663E-02-0.193E-03 d Force =-0.5347401E+01[-0.537E+01,-0.532E+01] d Ewald =-0.9610753E+01 0.426E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.4564045E-02 (-0.3367275E-01) number of electron 559.9999892 magnetization augmentation part 35.1098664 magnetization free energy = -0.676423569249E+03 energy without entropy= -0.676423569249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5993523E-03 (-0.8157436E-03) number of electron 559.9999892 magnetization augmentation part 35.1057079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9324 0.9324 free energy = -0.676424168601E+03 energy without entropy= -0.676424168601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6739948E-04 (-0.1852901E-04) number of electron 559.9999892 magnetization augmentation part 35.1056097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4388 1.0820 1.7956 free energy = -0.676424101202E+03 energy without entropy= -0.676424101202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2072944E-04 (-0.1236166E-04) number of electron 559.9999892 magnetization augmentation part 35.1063946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 2.1964 0.9750 0.9750 free energy = -0.676424080472E+03 energy without entropy= -0.676424080472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.1113258E-05 (-0.1756395E-05) number of electron 559.9999892 magnetization augmentation part 35.1063946 magnetization free energy = -0.676424079359E+03 energy without entropy= -0.676424079359E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2261 2 -35.2261 3 -34.9209 4 -34.9209 5 -34.8047 6 -34.8047 7 -34.8047 8 -34.8047 9 -38.8624 10 -38.9861 11 -38.8319 12 -38.8319 13 -38.8340 14 -38.8340 15 -38.8340 16 -38.8340 17 -94.9920 18 -94.9920 19 -94.9920 20 -94.9920 21 -94.7079 22 -94.7079 23 -94.7079 24 -94.7079 25 -93.7283 26 -93.7283 27 -93.2066 28 -93.2066 29 -93.0565 30 -93.0565 31 -93.0565 32 -93.0565 33 -74.2970 34 -74.2970 35 -74.2970 36 -74.2970 37 -74.5120 38 -74.5120 39 -74.5120 40 -74.5120 41 -74.4717 42 -74.4717 43 -74.4717 44 -74.4717 45 -74.6668 46 -74.6668 47 -74.6668 48 -74.6668 49 -74.4415 50 -74.4414 51 -74.4415 52 -74.4414 53 -74.3618 54 -74.3618 55 -74.3618 56 -74.3618 57 -74.5751 58 -74.5752 59 -74.5751 60 -74.5752 61 -74.0420 62 -74.0420 63 -74.0420 64 -74.0420 65 -75.0200 66 -75.0200 67 -74.6477 68 -74.6477 69 -74.9174 70 -74.9174 71 -74.9174 72 -74.9174 73 -74.7468 74 -74.7468 75 -74.7468 76 -74.7468 77 -75.1893 78 -75.1893 79 -75.1893 80 -75.1893 81 -74.9674 82 -74.9674 83 -74.9674 84 -74.9674 85 -74.9298 86 -74.9298 87 -38.5369 88 -38.5369 89 -38.9161 90 -38.9161 91 -37.8027 92 -37.8027 93 -38.7556 94 -38.7556 95 -38.0639 96 -38.0638 97 -38.0639 98 -38.0638 99 -38.3814 100 -38.3814 101 -38.3814 102 -38.3814 103 -38.1966 104 -38.1965 105 -38.1966 106 -38.1965 107 -38.3374 108 -38.3374 109 -38.3374 110 -38.3374 111 -38.8997 112 -38.8996 113 -38.8997 114 -38.8996 115 -38.6808 116 -38.6808 117 -38.6808 118 -38.6808 119 -38.4671 120 -38.4671 121 -38.4671 122 -38.4671 123 -38.2805 124 -38.2805 125 -38.2805 126 -38.2805 127 -38.4252 128 -38.4252 129 -38.5811 130 -38.5811 E-fermi : -0.0264 XC(G=0): -8.6771 alpha+bet : -7.9271 Fermi energy: -0.0263587219 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9517 2.00000 2 -27.9517 2.00000 3 -27.6626 2.00000 4 -27.6625 2.00000 5 -27.5424 2.00000 6 -27.5423 2.00000 7 -27.5366 2.00000 8 -27.5365 2.00000 9 -23.4392 2.00000 10 -23.4297 2.00000 11 -23.3707 2.00000 12 -23.3675 2.00000 13 -23.1311 2.00000 14 -23.1254 2.00000 15 -23.0700 2.00000 16 -23.0652 2.00000 17 -19.9514 2.00000 18 -19.9091 2.00000 19 -19.9052 2.00000 20 -19.8589 2.00000 21 -19.7867 2.00000 22 -19.7652 2.00000 23 -19.7478 2.00000 24 -19.7463 2.00000 25 -19.6881 2.00000 26 -19.6645 2.00000 27 -19.6588 2.00000 28 -19.6587 2.00000 29 -19.5688 2.00000 30 -19.5579 2.00000 31 -19.5569 2.00000 32 -19.5458 2.00000 33 -19.5329 2.00000 34 -19.5269 2.00000 35 -19.4915 2.00000 36 -19.4836 2.00000 37 -19.2835 2.00000 38 -19.2418 2.00000 39 -19.2012 2.00000 40 -19.1996 2.00000 41 -19.1978 2.00000 42 -19.1893 2.00000 43 -19.1734 2.00000 44 -19.1715 2.00000 45 -19.1705 2.00000 46 -19.1611 2.00000 47 -19.0947 2.00000 48 -19.0757 2.00000 49 -19.0757 2.00000 50 -19.0292 2.00000 51 -18.9783 2.00000 52 -18.9378 2.00000 53 -18.9366 2.00000 54 -18.9285 2.00000 55 -18.8960 2.00000 56 -18.8785 2.00000 57 -18.8780 2.00000 58 -18.8732 2.00000 59 -18.8359 2.00000 60 -18.8151 2.00000 61 -18.7787 2.00000 62 -18.7564 2.00000 63 -13.3969 2.00000 64 -13.3954 2.00000 65 -12.8363 2.00000 66 -12.8295 2.00000 67 -12.7939 2.00000 68 -12.7899 2.00000 69 -12.6932 2.00000 70 -12.6905 2.00000 71 -11.4689 2.00000 72 -11.4688 2.00000 73 -11.4568 2.00000 74 -11.4544 2.00000 75 -11.4255 2.00000 76 -11.4255 2.00000 77 -11.1984 2.00000 78 -11.1953 2.00000 79 -11.1723 2.00000 80 -11.1678 2.00000 81 -11.1603 2.00000 82 -11.1599 2.00000 83 -11.1242 2.00000 84 -11.1150 2.00000 85 -11.0959 2.00000 86 -11.0896 2.00000 87 -11.0619 2.00000 88 -11.0591 2.00000 89 -11.0421 2.00000 90 -11.0366 2.00000 91 -11.0350 2.00000 92 -11.0339 2.00000 93 -11.0227 2.00000 94 -11.0206 2.00000 95 -9.4596 2.00000 96 -9.2842 2.00000 97 -9.2566 2.00000 98 -9.0844 2.00000 99 -9.0818 2.00000 100 -8.8403 2.00000 101 -8.8326 2.00000 102 -8.6803 2.00000 103 -8.0119 2.00000 104 -7.8471 2.00000 105 -7.8276 2.00000 106 -7.7104 2.00000 107 -7.6977 2.00000 108 -7.6731 2.00000 109 -7.6466 2.00000 110 -7.6140 2.00000 111 -7.5994 2.00000 112 -7.4997 2.00000 113 -7.4986 2.00000 114 -7.4427 2.00000 115 -7.4297 2.00000 116 -7.4236 2.00000 117 -7.3861 2.00000 118 -7.3527 2.00000 119 -7.3024 2.00000 120 -7.2835 2.00000 121 -7.2726 2.00000 122 -7.2098 2.00000 123 -7.1752 2.00000 124 -7.0623 2.00000 125 -7.0139 2.00000 126 -6.9796 2.00000 127 -6.9687 2.00000 128 -6.8701 2.00000 129 -6.7740 2.00000 130 -6.7461 2.00000 131 -6.6521 2.00000 132 -6.6458 2.00000 133 -6.6273 2.00000 134 -6.5856 2.00000 135 -6.5600 2.00000 136 -6.5019 2.00000 137 -6.3766 2.00000 138 -6.3606 2.00000 139 -6.3564 2.00000 140 -6.2349 2.00000 141 -6.2240 2.00000 142 -6.2044 2.00000 143 -6.0881 2.00000 144 -6.0802 2.00000 145 -5.9541 2.00000 146 -5.9539 2.00000 147 -5.7621 2.00000 148 -5.7206 2.00000 149 -5.3390 2.00000 150 -5.2971 2.00000 151 -5.1680 2.00000 152 -5.1427 2.00000 153 -4.9383 2.00000 154 -4.8715 2.00000 155 -4.8681 2.00000 156 -4.8347 2.00000 157 -4.7914 2.00000 158 -4.6634 2.00000 159 -4.5785 2.00000 160 -4.5711 2.00000 161 -4.5491 2.00000 162 -4.4654 2.00000 163 -4.4412 2.00000 164 -4.3893 2.00000 165 -4.3350 2.00000 166 -4.3005 2.00000 167 -4.1404 2.00000 168 -4.1265 2.00000 169 -3.8011 2.00000 170 -3.7521 2.00000 171 -3.7358 2.00000 172 -3.6746 2.00000 173 -3.6354 2.00000 174 -3.5964 2.00000 175 -3.5318 2.00000 176 -3.5044 2.00000 177 -3.4563 2.00000 178 -3.4538 2.00000 179 -3.4068 2.00000 180 -3.3536 2.00000 181 -3.2749 2.00000 182 -3.2585 2.00000 183 -3.2519 2.00000 184 -3.2412 2.00000 185 -3.1954 2.00000 186 -3.1767 2.00000 187 -3.1566 2.00000 188 -3.1283 2.00000 189 -3.1277 2.00000 190 -3.0996 2.00000 191 -3.0480 2.00000 192 -2.9929 2.00000 193 -2.9737 2.00000 194 -2.9601 2.00000 195 -2.9099 2.00000 196 -2.8531 2.00000 197 -2.8433 2.00000 198 -2.8258 2.00000 199 -2.8233 2.00000 200 -2.7517 2.00000 201 -2.7473 2.00000 202 -2.6716 2.00000 203 -2.5910 2.00000 204 -2.5768 2.00000 205 -2.5590 2.00000 206 -2.5411 2.00000 207 -2.5245 2.00000 208 -2.4971 2.00000 209 -2.4155 2.00000 210 -2.3950 2.00000 211 -2.3270 2.00000 212 -2.2784 2.00000 213 -2.2617 2.00000 214 -2.2364 2.00000 215 -2.2030 2.00000 216 -2.1820 2.00000 217 -2.1361 2.00000 218 -2.1361 2.00000 219 -2.0527 2.00000 220 -2.0118 2.00000 221 -1.9885 2.00000 222 -1.9671 2.00000 223 -1.9071 2.00000 224 -1.7880 2.00000 225 -1.7750 2.00000 226 -1.7679 2.00000 227 -1.7341 2.00000 228 -1.7094 2.00000 229 -1.5843 2.00000 230 -1.5767 2.00000 231 -1.5273 2.00000 232 -1.5235 2.00000 233 -1.4842 2.00000 234 -1.4785 2.00000 235 -1.3961 2.00000 236 -1.3760 2.00000 237 -1.3060 2.00000 238 -1.2734 2.00000 239 -1.2492 2.00000 240 -1.2032 2.00000 241 -1.1952 2.00000 242 -1.1715 2.00000 243 -1.1639 2.00000 244 -1.1577 2.00000 245 -1.1283 2.00000 246 -1.0826 2.00000 247 -1.0791 2.00000 248 -1.0493 2.00000 249 -1.0372 2.00000 250 -1.0297 2.00000 251 -1.0295 2.00000 252 -0.9733 2.00000 253 -0.9530 2.00000 254 -0.9517 2.00000 255 -0.9410 2.00000 256 -0.9099 2.00000 257 -0.9005 2.00000 258 -0.8805 2.00000 259 -0.8785 2.00000 260 -0.8729 2.00000 261 -0.8447 2.00000 262 -0.8345 2.00000 263 -0.8219 2.00000 264 -0.8143 2.00000 265 -0.7994 2.00000 266 -0.7830 2.00000 267 -0.7449 2.00000 268 -0.7304 2.00000 269 -0.7158 2.00000 270 -0.7057 2.00000 271 -0.6524 2.00000 272 -0.6428 2.00000 273 -0.6405 2.00000 274 -0.6261 2.00000 275 -0.5722 2.00000 276 -0.5602 2.00000 277 -0.5537 2.00000 278 -0.5437 2.00000 279 -0.3514 2.00000 280 -0.3385 2.00000 281 4.6631 0.00000 282 5.7904 0.00000 283 6.0063 0.00000 284 6.3236 0.00000 285 6.4300 0.00000 286 6.6002 0.00000 287 6.6496 0.00000 288 6.7160 0.00000 289 6.8639 0.00000 290 6.9415 0.00000 291 7.0649 0.00000 292 7.1093 0.00000 293 7.1433 0.00000 294 7.2145 0.00000 295 7.3006 0.00000 296 7.3241 0.00000 297 7.3706 0.00000 298 7.4549 0.00000 299 7.5806 0.00000 300 7.6562 0.00000 301 7.6813 0.00000 302 7.6961 0.00000 303 7.7547 0.00000 304 7.7687 0.00000 305 7.7792 0.00000 306 7.8195 0.00000 307 7.8528 0.00000 308 7.9096 0.00000 309 7.9277 0.00000 310 7.9946 0.00000 311 8.0231 0.00000 312 8.0507 0.00000 313 8.0851 0.00000 314 8.0937 0.00000 315 8.1518 0.00000 316 8.1593 0.00000 317 8.1813 0.00000 318 8.1857 0.00000 319 8.2292 0.00000 320 8.2604 0.00000 321 8.2621 0.00000 322 8.2731 0.00000 323 8.3393 0.00000 324 8.4189 0.00000 325 8.4349 0.00000 326 8.4453 0.00000 327 8.4940 0.00000 328 8.5041 0.00000 329 8.5407 0.00000 330 8.6242 0.00000 331 8.6614 0.00000 332 8.6704 0.00000 333 8.7083 0.00000 334 8.7127 0.00000 335 8.7232 0.00000 336 8.7786 0.00000 337 8.7955 0.00000 338 8.8043 0.00000 339 8.9157 0.00000 340 8.9323 0.00000 341 8.9435 0.00000 342 8.9858 0.00000 343 9.0018 0.00000 344 9.0183 0.00000 345 9.0237 0.00000 346 9.0380 0.00000 347 9.1317 0.00000 348 9.1502 0.00000 349 9.1897 0.00000 350 9.2036 0.00000 351 9.2466 0.00000 352 9.2924 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9517 2.00000 2 -27.9517 2.00000 3 -27.6625 2.00000 4 -27.6625 2.00000 5 -27.5423 2.00000 6 -27.5423 2.00000 7 -27.5365 2.00000 8 -27.5365 2.00000 9 -23.4384 2.00000 10 -23.4305 2.00000 11 -23.3715 2.00000 12 -23.3667 2.00000 13 -23.1316 2.00000 14 -23.1249 2.00000 15 -23.0695 2.00000 16 -23.0657 2.00000 17 -19.9512 2.00000 18 -19.9094 2.00000 19 -19.9044 2.00000 20 -19.8605 2.00000 21 -19.7841 2.00000 22 -19.7641 2.00000 23 -19.7497 2.00000 24 -19.7470 2.00000 25 -19.6884 2.00000 26 -19.6629 2.00000 27 -19.6603 2.00000 28 -19.6597 2.00000 29 -19.5702 2.00000 30 -19.5588 2.00000 31 -19.5546 2.00000 32 -19.5447 2.00000 33 -19.5313 2.00000 34 -19.5292 2.00000 35 -19.4874 2.00000 36 -19.4871 2.00000 37 -19.2810 2.00000 38 -19.2445 2.00000 39 -19.2031 2.00000 40 -19.2028 2.00000 41 -19.1963 2.00000 42 -19.1892 2.00000 43 -19.1744 2.00000 44 -19.1713 2.00000 45 -19.1682 2.00000 46 -19.1618 2.00000 47 -19.0902 2.00000 48 -19.0818 2.00000 49 -19.0657 2.00000 50 -19.0353 2.00000 51 -18.9774 2.00000 52 -18.9391 2.00000 53 -18.9364 2.00000 54 -18.9287 2.00000 55 -18.8965 2.00000 56 -18.8778 2.00000 57 -18.8769 2.00000 58 -18.8739 2.00000 59 -18.8354 2.00000 60 -18.8154 2.00000 61 -18.7790 2.00000 62 -18.7563 2.00000 63 -13.3962 2.00000 64 -13.3961 2.00000 65 -12.8334 2.00000 66 -12.8327 2.00000 67 -12.7921 2.00000 68 -12.7916 2.00000 69 -12.6919 2.00000 70 -12.6914 2.00000 71 -11.4692 2.00000 72 -11.4688 2.00000 73 -11.4560 2.00000 74 -11.4551 2.00000 75 -11.4256 2.00000 76 -11.4254 2.00000 77 -11.1970 2.00000 78 -11.1968 2.00000 79 -11.1715 2.00000 80 -11.1711 2.00000 81 -11.1592 2.00000 82 -11.1588 2.00000 83 -11.1202 2.00000 84 -11.1201 2.00000 85 -11.0922 2.00000 86 -11.0922 2.00000 87 -11.0605 2.00000 88 -11.0604 2.00000 89 -11.0399 2.00000 90 -11.0395 2.00000 91 -11.0345 2.00000 92 -11.0343 2.00000 93 -11.0216 2.00000 94 -11.0215 2.00000 95 -9.4476 2.00000 96 -9.3150 2.00000 97 -9.2416 2.00000 98 -9.1176 2.00000 99 -9.0199 2.00000 100 -8.8944 2.00000 101 -8.7976 2.00000 102 -8.6879 2.00000 103 -7.9999 2.00000 104 -7.8772 2.00000 105 -7.8288 2.00000 106 -7.6971 2.00000 107 -7.6877 2.00000 108 -7.6687 2.00000 109 -7.6398 2.00000 110 -7.6386 2.00000 111 -7.5609 2.00000 112 -7.5593 2.00000 113 -7.4529 2.00000 114 -7.4288 2.00000 115 -7.4182 2.00000 116 -7.4121 2.00000 117 -7.3917 2.00000 118 -7.3838 2.00000 119 -7.2966 2.00000 120 -7.2916 2.00000 121 -7.2603 2.00000 122 -7.2205 2.00000 123 -7.1464 2.00000 124 -7.0762 2.00000 125 -7.0145 2.00000 126 -7.0055 2.00000 127 -6.9723 2.00000 128 -6.9321 2.00000 129 -6.7376 2.00000 130 -6.7100 2.00000 131 -6.6874 2.00000 132 -6.6483 2.00000 133 -6.5930 2.00000 134 -6.5793 2.00000 135 -6.5426 2.00000 136 -6.5017 2.00000 137 -6.4197 2.00000 138 -6.3713 2.00000 139 -6.3275 2.00000 140 -6.2446 2.00000 141 -6.2216 2.00000 142 -6.2055 2.00000 143 -6.0837 2.00000 144 -6.0818 2.00000 145 -5.9620 2.00000 146 -5.9440 2.00000 147 -5.7530 2.00000 148 -5.7301 2.00000 149 -5.3267 2.00000 150 -5.3052 2.00000 151 -5.1896 2.00000 152 -5.1381 2.00000 153 -4.9137 2.00000 154 -4.8977 2.00000 155 -4.8576 2.00000 156 -4.8074 2.00000 157 -4.7608 2.00000 158 -4.7188 2.00000 159 -4.5741 2.00000 160 -4.5681 2.00000 161 -4.5091 2.00000 162 -4.4892 2.00000 163 -4.4271 2.00000 164 -4.4119 2.00000 165 -4.3251 2.00000 166 -4.3246 2.00000 167 -4.1499 2.00000 168 -4.1219 2.00000 169 -3.8121 2.00000 170 -3.7663 2.00000 171 -3.7146 2.00000 172 -3.6741 2.00000 173 -3.6243 2.00000 174 -3.5931 2.00000 175 -3.5598 2.00000 176 -3.5081 2.00000 177 -3.4730 2.00000 178 -3.4446 2.00000 179 -3.3938 2.00000 180 -3.3770 2.00000 181 -3.2655 2.00000 182 -3.2606 2.00000 183 -3.2376 2.00000 184 -3.2206 2.00000 185 -3.1765 2.00000 186 -3.1657 2.00000 187 -3.1644 2.00000 188 -3.1558 2.00000 189 -3.1206 2.00000 190 -3.0975 2.00000 191 -3.0522 2.00000 192 -2.9760 2.00000 193 -2.9730 2.00000 194 -2.9405 2.00000 195 -2.9164 2.00000 196 -2.8998 2.00000 197 -2.8690 2.00000 198 -2.8341 2.00000 199 -2.8058 2.00000 200 -2.7434 2.00000 201 -2.6964 2.00000 202 -2.6880 2.00000 203 -2.5877 2.00000 204 -2.5673 2.00000 205 -2.5527 2.00000 206 -2.5484 2.00000 207 -2.5168 2.00000 208 -2.5028 2.00000 209 -2.4261 2.00000 210 -2.3929 2.00000 211 -2.3091 2.00000 212 -2.3084 2.00000 213 -2.2339 2.00000 214 -2.2288 2.00000 215 -2.2024 2.00000 216 -2.1815 2.00000 217 -2.1437 2.00000 218 -2.1222 2.00000 219 -2.1113 2.00000 220 -2.0058 2.00000 221 -1.9896 2.00000 222 -1.9579 2.00000 223 -1.8900 2.00000 224 -1.7865 2.00000 225 -1.7857 2.00000 226 -1.7708 2.00000 227 -1.7319 2.00000 228 -1.7215 2.00000 229 -1.5791 2.00000 230 -1.5782 2.00000 231 -1.5192 2.00000 232 -1.5119 2.00000 233 -1.4987 2.00000 234 -1.4480 2.00000 235 -1.3967 2.00000 236 -1.3883 2.00000 237 -1.3123 2.00000 238 -1.2654 2.00000 239 -1.2649 2.00000 240 -1.1965 2.00000 241 -1.1904 2.00000 242 -1.1704 2.00000 243 -1.1632 2.00000 244 -1.1428 2.00000 245 -1.1282 2.00000 246 -1.0959 2.00000 247 -1.0907 2.00000 248 -1.0757 2.00000 249 -1.0296 2.00000 250 -1.0117 2.00000 251 -1.0037 2.00000 252 -0.9900 2.00000 253 -0.9837 2.00000 254 -0.9671 2.00000 255 -0.9229 2.00000 256 -0.9167 2.00000 257 -0.9015 2.00000 258 -0.8888 2.00000 259 -0.8764 2.00000 260 -0.8563 2.00000 261 -0.8506 2.00000 262 -0.8266 2.00000 263 -0.8045 2.00000 264 -0.7838 2.00000 265 -0.7746 2.00000 266 -0.7722 2.00000 267 -0.7684 2.00000 268 -0.7620 2.00000 269 -0.7162 2.00000 270 -0.7159 2.00000 271 -0.6830 2.00000 272 -0.6474 2.00000 273 -0.6459 2.00000 274 -0.6162 2.00000 275 -0.5783 2.00000 276 -0.5667 2.00000 277 -0.5551 2.00000 278 -0.5016 2.00000 279 -0.3593 2.00000 280 -0.3492 2.00000 281 5.0262 0.00000 282 5.1728 0.00000 283 6.1045 0.00000 284 6.2070 0.00000 285 6.4514 0.00000 286 6.6441 0.00000 287 6.6542 0.00000 288 6.7615 0.00000 289 6.9171 0.00000 290 7.0165 0.00000 291 7.1140 0.00000 292 7.2010 0.00000 293 7.2661 0.00000 294 7.3081 0.00000 295 7.3122 0.00000 296 7.3458 0.00000 297 7.3909 0.00000 298 7.5156 0.00000 299 7.5571 0.00000 300 7.5720 0.00000 301 7.6395 0.00000 302 7.6423 0.00000 303 7.7152 0.00000 304 7.7542 0.00000 305 7.7842 0.00000 306 7.7939 0.00000 307 7.8778 0.00000 308 7.9214 0.00000 309 7.9310 0.00000 310 7.9451 0.00000 311 7.9731 0.00000 312 8.0201 0.00000 313 8.0557 0.00000 314 8.0561 0.00000 315 8.0889 0.00000 316 8.1158 0.00000 317 8.1554 0.00000 318 8.2041 0.00000 319 8.2136 0.00000 320 8.2517 0.00000 321 8.3259 0.00000 322 8.3366 0.00000 323 8.3621 0.00000 324 8.4184 0.00000 325 8.4376 0.00000 326 8.4696 0.00000 327 8.4866 0.00000 328 8.4993 0.00000 329 8.5444 0.00000 330 8.5561 0.00000 331 8.5613 0.00000 332 8.6498 0.00000 333 8.6521 0.00000 334 8.7029 0.00000 335 8.7240 0.00000 336 8.7914 0.00000 337 8.7927 0.00000 338 8.8537 0.00000 339 8.8702 0.00000 340 8.9363 0.00000 341 8.9504 0.00000 342 8.9886 0.00000 343 8.9981 0.00000 344 9.0365 0.00000 345 9.0442 0.00000 346 9.0505 0.00000 347 9.1376 0.00000 348 9.1755 0.00000 349 9.1891 0.00000 350 9.2030 0.00000 351 9.2310 0.00000 352 9.2404 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9517 2.00000 2 -27.9517 2.00000 3 -27.6626 2.00000 4 -27.6625 2.00000 5 -27.5424 2.00000 6 -27.5423 2.00000 7 -27.5366 2.00000 8 -27.5365 2.00000 9 -23.4377 2.00000 10 -23.4313 2.00000 11 -23.3724 2.00000 12 -23.3658 2.00000 13 -23.1321 2.00000 14 -23.1244 2.00000 15 -23.0690 2.00000 16 -23.0663 2.00000 17 -19.9518 2.00000 18 -19.9087 2.00000 19 -19.9046 2.00000 20 -19.8597 2.00000 21 -19.7817 2.00000 22 -19.7649 2.00000 23 -19.7505 2.00000 24 -19.7487 2.00000 25 -19.6890 2.00000 26 -19.6627 2.00000 27 -19.6614 2.00000 28 -19.6593 2.00000 29 -19.5707 2.00000 30 -19.5597 2.00000 31 -19.5537 2.00000 32 -19.5420 2.00000 33 -19.5336 2.00000 34 -19.5289 2.00000 35 -19.4873 2.00000 36 -19.4873 2.00000 37 -19.2782 2.00000 38 -19.2467 2.00000 39 -19.2091 2.00000 40 -19.2055 2.00000 41 -19.1909 2.00000 42 -19.1894 2.00000 43 -19.1767 2.00000 44 -19.1693 2.00000 45 -19.1675 2.00000 46 -19.1627 2.00000 47 -19.0864 2.00000 48 -19.0797 2.00000 49 -19.0610 2.00000 50 -19.0430 2.00000 51 -18.9784 2.00000 52 -18.9389 2.00000 53 -18.9359 2.00000 54 -18.9291 2.00000 55 -18.8970 2.00000 56 -18.8768 2.00000 57 -18.8761 2.00000 58 -18.8748 2.00000 59 -18.8350 2.00000 60 -18.8156 2.00000 61 -18.7794 2.00000 62 -18.7562 2.00000 63 -13.3969 2.00000 64 -13.3953 2.00000 65 -12.8362 2.00000 66 -12.8298 2.00000 67 -12.7933 2.00000 68 -12.7900 2.00000 69 -12.6934 2.00000 70 -12.6899 2.00000 71 -11.4695 2.00000 72 -11.4686 2.00000 73 -11.4559 2.00000 74 -11.4553 2.00000 75 -11.4256 2.00000 76 -11.4254 2.00000 77 -11.1982 2.00000 78 -11.1954 2.00000 79 -11.1719 2.00000 80 -11.1688 2.00000 81 -11.1612 2.00000 82 -11.1594 2.00000 83 -11.1246 2.00000 84 -11.1145 2.00000 85 -11.0955 2.00000 86 -11.0907 2.00000 87 -11.0622 2.00000 88 -11.0587 2.00000 89 -11.0425 2.00000 90 -11.0359 2.00000 91 -11.0346 2.00000 92 -11.0345 2.00000 93 -11.0227 2.00000 94 -11.0207 2.00000 95 -9.4585 2.00000 96 -9.2793 2.00000 97 -9.2480 2.00000 98 -9.0968 2.00000 99 -9.0582 2.00000 100 -8.8765 2.00000 101 -8.8660 2.00000 102 -8.6321 2.00000 103 -8.0043 2.00000 104 -7.8619 2.00000 105 -7.8348 2.00000 106 -7.7230 2.00000 107 -7.6897 2.00000 108 -7.6678 2.00000 109 -7.6446 2.00000 110 -7.6240 2.00000 111 -7.6138 2.00000 112 -7.4761 2.00000 113 -7.4527 2.00000 114 -7.4438 2.00000 115 -7.4331 2.00000 116 -7.4175 2.00000 117 -7.3760 2.00000 118 -7.3583 2.00000 119 -7.2956 2.00000 120 -7.2748 2.00000 121 -7.2590 2.00000 122 -7.2560 2.00000 123 -7.1900 2.00000 124 -7.0780 2.00000 125 -7.0068 2.00000 126 -6.9809 2.00000 127 -6.9726 2.00000 128 -6.8843 2.00000 129 -6.8087 2.00000 130 -6.7552 2.00000 131 -6.6403 2.00000 132 -6.6249 2.00000 133 -6.6083 2.00000 134 -6.5599 2.00000 135 -6.5324 2.00000 136 -6.5140 2.00000 137 -6.4240 2.00000 138 -6.3692 2.00000 139 -6.3447 2.00000 140 -6.2346 2.00000 141 -6.2215 2.00000 142 -6.1989 2.00000 143 -6.0930 2.00000 144 -6.0760 2.00000 145 -5.9717 2.00000 146 -5.9315 2.00000 147 -5.7442 2.00000 148 -5.7401 2.00000 149 -5.3532 2.00000 150 -5.2565 2.00000 151 -5.2145 2.00000 152 -5.1336 2.00000 153 -4.9320 2.00000 154 -4.9085 2.00000 155 -4.8164 2.00000 156 -4.8120 2.00000 157 -4.7716 2.00000 158 -4.6756 2.00000 159 -4.6322 2.00000 160 -4.5577 2.00000 161 -4.4947 2.00000 162 -4.4834 2.00000 163 -4.4696 2.00000 164 -4.3687 2.00000 165 -4.3408 2.00000 166 -4.3300 2.00000 167 -4.1566 2.00000 168 -4.1166 2.00000 169 -3.8277 2.00000 170 -3.7422 2.00000 171 -3.7363 2.00000 172 -3.6696 2.00000 173 -3.6187 2.00000 174 -3.6168 2.00000 175 -3.5070 2.00000 176 -3.5056 2.00000 177 -3.5048 2.00000 178 -3.4088 2.00000 179 -3.4057 2.00000 180 -3.3925 2.00000 181 -3.2991 2.00000 182 -3.2616 2.00000 183 -3.2328 2.00000 184 -3.2259 2.00000 185 -3.1932 2.00000 186 -3.1619 2.00000 187 -3.1455 2.00000 188 -3.1369 2.00000 189 -3.1016 2.00000 190 -3.0976 2.00000 191 -3.0581 2.00000 192 -3.0015 2.00000 193 -2.9875 2.00000 194 -2.9332 2.00000 195 -2.9017 2.00000 196 -2.8828 2.00000 197 -2.8740 2.00000 198 -2.8247 2.00000 199 -2.7820 2.00000 200 -2.7442 2.00000 201 -2.7115 2.00000 202 -2.6637 2.00000 203 -2.5842 2.00000 204 -2.5797 2.00000 205 -2.5592 2.00000 206 -2.5468 2.00000 207 -2.5411 2.00000 208 -2.4858 2.00000 209 -2.4363 2.00000 210 -2.3914 2.00000 211 -2.3315 2.00000 212 -2.2800 2.00000 213 -2.2338 2.00000 214 -2.2166 2.00000 215 -2.2021 2.00000 216 -2.1887 2.00000 217 -2.1788 2.00000 218 -2.1191 2.00000 219 -2.0404 2.00000 220 -2.0204 2.00000 221 -1.9856 2.00000 222 -1.9694 2.00000 223 -1.9110 2.00000 224 -1.7933 2.00000 225 -1.7819 2.00000 226 -1.7685 2.00000 227 -1.7661 2.00000 228 -1.7101 2.00000 229 -1.5809 2.00000 230 -1.5652 2.00000 231 -1.5141 2.00000 232 -1.5109 2.00000 233 -1.5037 2.00000 234 -1.4424 2.00000 235 -1.3962 2.00000 236 -1.3823 2.00000 237 -1.3151 2.00000 238 -1.2646 2.00000 239 -1.2608 2.00000 240 -1.2316 2.00000 241 -1.2032 2.00000 242 -1.1797 2.00000 243 -1.1539 2.00000 244 -1.1518 2.00000 245 -1.1110 2.00000 246 -1.1088 2.00000 247 -1.0561 2.00000 248 -1.0513 2.00000 249 -1.0404 2.00000 250 -1.0337 2.00000 251 -1.0051 2.00000 252 -0.9891 2.00000 253 -0.9756 2.00000 254 -0.9399 2.00000 255 -0.9359 2.00000 256 -0.9035 2.00000 257 -0.9009 2.00000 258 -0.8866 2.00000 259 -0.8837 2.00000 260 -0.8731 2.00000 261 -0.8550 2.00000 262 -0.8439 2.00000 263 -0.8168 2.00000 264 -0.7963 2.00000 265 -0.7935 2.00000 266 -0.7666 2.00000 267 -0.7538 2.00000 268 -0.7262 2.00000 269 -0.7103 2.00000 270 -0.6998 2.00000 271 -0.6825 2.00000 272 -0.6631 2.00000 273 -0.6518 2.00000 274 -0.6144 2.00000 275 -0.5909 2.00000 276 -0.5676 2.00000 277 -0.5574 2.00000 278 -0.5007 2.00000 279 -0.3554 2.00000 280 -0.3433 2.00000 281 5.2169 0.00000 282 5.3998 0.00000 283 5.4323 0.00000 284 5.9979 0.00000 285 6.5877 0.00000 286 6.6541 0.00000 287 6.8740 0.00000 288 6.9252 0.00000 289 6.9850 0.00000 290 7.0841 0.00000 291 7.1365 0.00000 292 7.1457 0.00000 293 7.2924 0.00000 294 7.3468 0.00000 295 7.3548 0.00000 296 7.3860 0.00000 297 7.3910 0.00000 298 7.4213 0.00000 299 7.4423 0.00000 300 7.5420 0.00000 301 7.6021 0.00000 302 7.7165 0.00000 303 7.7539 0.00000 304 7.7796 0.00000 305 7.8103 0.00000 306 7.8420 0.00000 307 7.8739 0.00000 308 7.8878 0.00000 309 7.8968 0.00000 310 7.9571 0.00000 311 7.9924 0.00000 312 8.0012 0.00000 313 8.0437 0.00000 314 8.0528 0.00000 315 8.0886 0.00000 316 8.1131 0.00000 317 8.1310 0.00000 318 8.1554 0.00000 319 8.1755 0.00000 320 8.2545 0.00000 321 8.2554 0.00000 322 8.2915 0.00000 323 8.3748 0.00000 324 8.4273 0.00000 325 8.4290 0.00000 326 8.4776 0.00000 327 8.5025 0.00000 328 8.5321 0.00000 329 8.5459 0.00000 330 8.5755 0.00000 331 8.6472 0.00000 332 8.6938 0.00000 333 8.7256 0.00000 334 8.7315 0.00000 335 8.7498 0.00000 336 8.7509 0.00000 337 8.7799 0.00000 338 8.7833 0.00000 339 8.8084 0.00000 340 8.8460 0.00000 341 8.8935 0.00000 342 8.9363 0.00000 343 8.9506 0.00000 344 8.9980 0.00000 345 9.0526 0.00000 346 9.0639 0.00000 347 9.0726 0.00000 348 9.1470 0.00000 349 9.1633 0.00000 350 9.1650 0.00000 351 9.2342 0.00000 352 9.2449 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9517 2.00000 2 -27.9517 2.00000 3 -27.6626 2.00000 4 -27.6625 2.00000 5 -27.5424 2.00000 6 -27.5423 2.00000 7 -27.5366 2.00000 8 -27.5365 2.00000 9 -23.4389 2.00000 10 -23.4294 2.00000 11 -23.3705 2.00000 12 -23.3673 2.00000 13 -23.1314 2.00000 14 -23.1257 2.00000 15 -23.0701 2.00000 16 -23.0653 2.00000 17 -19.9600 2.00000 18 -19.9219 2.00000 19 -19.8982 2.00000 20 -19.8471 2.00000 21 -19.7788 2.00000 22 -19.7752 2.00000 23 -19.7433 2.00000 24 -19.7431 2.00000 25 -19.6834 2.00000 26 -19.6697 2.00000 27 -19.6574 2.00000 28 -19.6565 2.00000 29 -19.5806 2.00000 30 -19.5792 2.00000 31 -19.5487 2.00000 32 -19.5347 2.00000 33 -19.5339 2.00000 34 -19.5120 2.00000 35 -19.4911 2.00000 36 -19.4855 2.00000 37 -19.2774 2.00000 38 -19.2409 2.00000 39 -19.2012 2.00000 40 -19.1993 2.00000 41 -19.1980 2.00000 42 -19.1885 2.00000 43 -19.1781 2.00000 44 -19.1732 2.00000 45 -19.1602 2.00000 46 -19.1585 2.00000 47 -19.0908 2.00000 48 -19.0821 2.00000 49 -19.0767 2.00000 50 -19.0342 2.00000 51 -18.9760 2.00000 52 -18.9398 2.00000 53 -18.9387 2.00000 54 -18.9317 2.00000 55 -18.8964 2.00000 56 -18.8790 2.00000 57 -18.8784 2.00000 58 -18.8772 2.00000 59 -18.8350 2.00000 60 -18.8140 2.00000 61 -18.7785 2.00000 62 -18.7565 2.00000 63 -13.3995 2.00000 64 -13.3989 2.00000 65 -12.8373 2.00000 66 -12.8316 2.00000 67 -12.7842 2.00000 68 -12.7826 2.00000 69 -12.6938 2.00000 70 -12.6891 2.00000 71 -11.4701 2.00000 72 -11.4694 2.00000 73 -11.4569 2.00000 74 -11.4548 2.00000 75 -11.4298 2.00000 76 -11.4292 2.00000 77 -11.1978 2.00000 78 -11.1949 2.00000 79 -11.1729 2.00000 80 -11.1682 2.00000 81 -11.1598 2.00000 82 -11.1598 2.00000 83 -11.1257 2.00000 84 -11.1156 2.00000 85 -11.0958 2.00000 86 -11.0895 2.00000 87 -11.0621 2.00000 88 -11.0585 2.00000 89 -11.0412 2.00000 90 -11.0366 2.00000 91 -11.0355 2.00000 92 -11.0350 2.00000 93 -11.0231 2.00000 94 -11.0198 2.00000 95 -9.4155 2.00000 96 -9.2239 2.00000 97 -9.2109 2.00000 98 -9.1208 2.00000 99 -9.0268 2.00000 100 -8.9160 2.00000 101 -8.9040 2.00000 102 -8.7447 2.00000 103 -7.9699 2.00000 104 -7.9017 2.00000 105 -7.8889 2.00000 106 -7.7053 2.00000 107 -7.7007 2.00000 108 -7.6802 2.00000 109 -7.6348 2.00000 110 -7.6121 2.00000 111 -7.5892 2.00000 112 -7.5069 2.00000 113 -7.4823 2.00000 114 -7.4677 2.00000 115 -7.4299 2.00000 116 -7.4067 2.00000 117 -7.3719 2.00000 118 -7.3508 2.00000 119 -7.3131 2.00000 120 -7.2887 2.00000 121 -7.2608 2.00000 122 -7.1746 2.00000 123 -7.1654 2.00000 124 -7.0979 2.00000 125 -7.0570 2.00000 126 -6.9420 2.00000 127 -6.8962 2.00000 128 -6.8840 2.00000 129 -6.7493 2.00000 130 -6.7303 2.00000 131 -6.6989 2.00000 132 -6.6483 2.00000 133 -6.5741 2.00000 134 -6.5680 2.00000 135 -6.5376 2.00000 136 -6.4990 2.00000 137 -6.3830 2.00000 138 -6.3391 2.00000 139 -6.3011 2.00000 140 -6.2772 2.00000 141 -6.2699 2.00000 142 -6.1604 2.00000 143 -6.1407 2.00000 144 -6.1316 2.00000 145 -5.9581 2.00000 146 -5.9442 2.00000 147 -5.7547 2.00000 148 -5.7183 2.00000 149 -5.3467 2.00000 150 -5.2688 2.00000 151 -5.1474 2.00000 152 -5.1251 2.00000 153 -4.9720 2.00000 154 -4.8918 2.00000 155 -4.8238 2.00000 156 -4.8155 2.00000 157 -4.8115 2.00000 158 -4.6575 2.00000 159 -4.6046 2.00000 160 -4.5705 2.00000 161 -4.5367 2.00000 162 -4.5132 2.00000 163 -4.4465 2.00000 164 -4.3611 2.00000 165 -4.3118 2.00000 166 -4.2763 2.00000 167 -4.2280 2.00000 168 -4.2068 2.00000 169 -3.8081 2.00000 170 -3.7876 2.00000 171 -3.7638 2.00000 172 -3.6293 2.00000 173 -3.5971 2.00000 174 -3.5576 2.00000 175 -3.4710 2.00000 176 -3.4371 2.00000 177 -3.4096 2.00000 178 -3.3502 2.00000 179 -3.3476 2.00000 180 -3.3195 2.00000 181 -3.3171 2.00000 182 -3.2429 2.00000 183 -3.2164 2.00000 184 -3.2087 2.00000 185 -3.1776 2.00000 186 -3.1717 2.00000 187 -3.1555 2.00000 188 -3.1398 2.00000 189 -3.1116 2.00000 190 -3.0948 2.00000 191 -3.0696 2.00000 192 -3.0614 2.00000 193 -3.0170 2.00000 194 -2.9723 2.00000 195 -2.9441 2.00000 196 -2.9080 2.00000 197 -2.9048 2.00000 198 -2.8636 2.00000 199 -2.8010 2.00000 200 -2.7814 2.00000 201 -2.7240 2.00000 202 -2.6551 2.00000 203 -2.6319 2.00000 204 -2.6132 2.00000 205 -2.6120 2.00000 206 -2.6009 2.00000 207 -2.5432 2.00000 208 -2.5282 2.00000 209 -2.4134 2.00000 210 -2.3998 2.00000 211 -2.3069 2.00000 212 -2.2619 2.00000 213 -2.2442 2.00000 214 -2.2225 2.00000 215 -2.1929 2.00000 216 -2.1928 2.00000 217 -2.1394 2.00000 218 -2.0389 2.00000 219 -2.0171 2.00000 220 -1.9856 2.00000 221 -1.9558 2.00000 222 -1.9547 2.00000 223 -1.8772 2.00000 224 -1.7967 2.00000 225 -1.7713 2.00000 226 -1.7684 2.00000 227 -1.7465 2.00000 228 -1.7406 2.00000 229 -1.5535 2.00000 230 -1.5523 2.00000 231 -1.5147 2.00000 232 -1.5122 2.00000 233 -1.5032 2.00000 234 -1.4652 2.00000 235 -1.4203 2.00000 236 -1.4007 2.00000 237 -1.3068 2.00000 238 -1.2933 2.00000 239 -1.2623 2.00000 240 -1.1993 2.00000 241 -1.1787 2.00000 242 -1.1588 2.00000 243 -1.1571 2.00000 244 -1.1534 2.00000 245 -1.1325 2.00000 246 -1.0982 2.00000 247 -1.0683 2.00000 248 -1.0440 2.00000 249 -1.0375 2.00000 250 -1.0367 2.00000 251 -0.9941 2.00000 252 -0.9645 2.00000 253 -0.9556 2.00000 254 -0.9515 2.00000 255 -0.9372 2.00000 256 -0.9132 2.00000 257 -0.9036 2.00000 258 -0.8984 2.00000 259 -0.8837 2.00000 260 -0.8774 2.00000 261 -0.8719 2.00000 262 -0.8546 2.00000 263 -0.8335 2.00000 264 -0.8202 2.00000 265 -0.8042 2.00000 266 -0.7798 2.00000 267 -0.7528 2.00000 268 -0.7521 2.00000 269 -0.7293 2.00000 270 -0.7146 2.00000 271 -0.7040 2.00000 272 -0.6546 2.00000 273 -0.6483 2.00000 274 -0.6367 2.00000 275 -0.5766 2.00000 276 -0.5733 2.00000 277 -0.5532 2.00000 278 -0.5489 2.00000 279 -0.3549 2.00000 280 -0.3302 2.00000 281 5.2540 0.00000 282 5.4491 0.00000 283 6.2320 0.00000 284 6.2478 0.00000 285 6.3442 0.00000 286 6.4451 0.00000 287 6.6261 0.00000 288 6.7913 0.00000 289 6.8078 0.00000 290 6.8776 0.00000 291 7.0232 0.00000 292 7.0713 0.00000 293 7.1112 0.00000 294 7.1475 0.00000 295 7.2816 0.00000 296 7.3146 0.00000 297 7.3185 0.00000 298 7.3399 0.00000 299 7.3785 0.00000 300 7.6122 0.00000 301 7.6155 0.00000 302 7.6234 0.00000 303 7.7264 0.00000 304 7.7692 0.00000 305 7.7705 0.00000 306 7.8319 0.00000 307 7.8766 0.00000 308 7.9469 0.00000 309 7.9518 0.00000 310 8.0415 0.00000 311 8.0513 0.00000 312 8.0553 0.00000 313 8.0580 0.00000 314 8.0832 0.00000 315 8.1169 0.00000 316 8.1880 0.00000 317 8.2383 0.00000 318 8.2396 0.00000 319 8.2572 0.00000 320 8.2933 0.00000 321 8.3437 0.00000 322 8.4009 0.00000 323 8.4183 0.00000 324 8.4323 0.00000 325 8.4759 0.00000 326 8.4954 0.00000 327 8.5377 0.00000 328 8.5928 0.00000 329 8.5955 0.00000 330 8.5987 0.00000 331 8.6000 0.00000 332 8.7561 0.00000 333 8.7886 0.00000 334 8.7908 0.00000 335 8.7940 0.00000 336 8.7987 0.00000 337 8.8295 0.00000 338 8.8798 0.00000 339 8.8935 0.00000 340 8.8958 0.00000 341 8.9218 0.00000 342 8.9529 0.00000 343 8.9617 0.00000 344 8.9812 0.00000 345 9.0817 0.00000 346 9.0958 0.00000 347 9.1065 0.00000 348 9.1205 0.00000 349 9.1249 0.00000 350 9.1260 0.00000 351 9.2264 0.00000 352 9.2650 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9517 2.00000 2 -27.9517 2.00000 3 -27.6625 2.00000 4 -27.6625 2.00000 5 -27.5423 2.00000 6 -27.5423 2.00000 7 -27.5366 2.00000 8 -27.5366 2.00000 9 -23.4381 2.00000 10 -23.4302 2.00000 11 -23.3714 2.00000 12 -23.3665 2.00000 13 -23.1319 2.00000 14 -23.1252 2.00000 15 -23.0697 2.00000 16 -23.0659 2.00000 17 -19.9598 2.00000 18 -19.9224 2.00000 19 -19.8983 2.00000 20 -19.8477 2.00000 21 -19.7764 2.00000 22 -19.7737 2.00000 23 -19.7457 2.00000 24 -19.7454 2.00000 25 -19.6797 2.00000 26 -19.6700 2.00000 27 -19.6590 2.00000 28 -19.6589 2.00000 29 -19.5815 2.00000 30 -19.5777 2.00000 31 -19.5498 2.00000 32 -19.5350 2.00000 33 -19.5311 2.00000 34 -19.5158 2.00000 35 -19.4885 2.00000 36 -19.4862 2.00000 37 -19.2745 2.00000 38 -19.2439 2.00000 39 -19.2029 2.00000 40 -19.2017 2.00000 41 -19.1963 2.00000 42 -19.1886 2.00000 43 -19.1766 2.00000 44 -19.1751 2.00000 45 -19.1607 2.00000 46 -19.1586 2.00000 47 -19.0872 2.00000 48 -19.0819 2.00000 49 -19.0709 2.00000 50 -19.0409 2.00000 51 -18.9770 2.00000 52 -18.9400 2.00000 53 -18.9378 2.00000 54 -18.9321 2.00000 55 -18.8969 2.00000 56 -18.8795 2.00000 57 -18.8780 2.00000 58 -18.8763 2.00000 59 -18.8347 2.00000 60 -18.8145 2.00000 61 -18.7788 2.00000 62 -18.7565 2.00000 63 -13.3994 2.00000 64 -13.3991 2.00000 65 -12.8346 2.00000 66 -12.8345 2.00000 67 -12.7836 2.00000 68 -12.7831 2.00000 69 -12.6914 2.00000 70 -12.6912 2.00000 71 -11.4701 2.00000 72 -11.4697 2.00000 73 -11.4562 2.00000 74 -11.4554 2.00000 75 -11.4296 2.00000 76 -11.4293 2.00000 77 -11.1965 2.00000 78 -11.1964 2.00000 79 -11.1719 2.00000 80 -11.1713 2.00000 81 -11.1592 2.00000 82 -11.1587 2.00000 83 -11.1213 2.00000 84 -11.1212 2.00000 85 -11.0921 2.00000 86 -11.0921 2.00000 87 -11.0602 2.00000 88 -11.0602 2.00000 89 -11.0393 2.00000 90 -11.0390 2.00000 91 -11.0354 2.00000 92 -11.0352 2.00000 93 -11.0214 2.00000 94 -11.0213 2.00000 95 -9.4154 2.00000 96 -9.2235 2.00000 97 -9.2093 2.00000 98 -9.1139 2.00000 99 -9.0291 2.00000 100 -8.9252 2.00000 101 -8.9058 2.00000 102 -8.7402 2.00000 103 -7.9688 2.00000 104 -7.9048 2.00000 105 -7.8867 2.00000 106 -7.7092 2.00000 107 -7.7089 2.00000 108 -7.6549 2.00000 109 -7.6399 2.00000 110 -7.6123 2.00000 111 -7.5791 2.00000 112 -7.5679 2.00000 113 -7.4908 2.00000 114 -7.4264 2.00000 115 -7.4041 2.00000 116 -7.3933 2.00000 117 -7.3758 2.00000 118 -7.3706 2.00000 119 -7.3002 2.00000 120 -7.2845 2.00000 121 -7.2601 2.00000 122 -7.1875 2.00000 123 -7.1720 2.00000 124 -7.0966 2.00000 125 -7.0646 2.00000 126 -6.9354 2.00000 127 -6.8926 2.00000 128 -6.8845 2.00000 129 -6.7575 2.00000 130 -6.7252 2.00000 131 -6.7012 2.00000 132 -6.6737 2.00000 133 -6.5726 2.00000 134 -6.5513 2.00000 135 -6.5303 2.00000 136 -6.5255 2.00000 137 -6.3660 2.00000 138 -6.3063 2.00000 139 -6.3023 2.00000 140 -6.2981 2.00000 141 -6.2661 2.00000 142 -6.1551 2.00000 143 -6.1470 2.00000 144 -6.1410 2.00000 145 -5.9561 2.00000 146 -5.9447 2.00000 147 -5.7447 2.00000 148 -5.7291 2.00000 149 -5.3213 2.00000 150 -5.2797 2.00000 151 -5.1523 2.00000 152 -5.1449 2.00000 153 -4.9318 2.00000 154 -4.9253 2.00000 155 -4.8443 2.00000 156 -4.8143 2.00000 157 -4.7443 2.00000 158 -4.7212 2.00000 159 -4.5702 2.00000 160 -4.5495 2.00000 161 -4.5487 2.00000 162 -4.5236 2.00000 163 -4.4210 2.00000 164 -4.4106 2.00000 165 -4.3097 2.00000 166 -4.2836 2.00000 167 -4.2322 2.00000 168 -4.2023 2.00000 169 -3.8164 2.00000 170 -3.7902 2.00000 171 -3.7525 2.00000 172 -3.6115 2.00000 173 -3.5876 2.00000 174 -3.5812 2.00000 175 -3.4840 2.00000 176 -3.4221 2.00000 177 -3.3862 2.00000 178 -3.3504 2.00000 179 -3.3449 2.00000 180 -3.3426 2.00000 181 -3.3258 2.00000 182 -3.2291 2.00000 183 -3.2205 2.00000 184 -3.2182 2.00000 185 -3.1864 2.00000 186 -3.1717 2.00000 187 -3.1606 2.00000 188 -3.1198 2.00000 189 -3.1063 2.00000 190 -3.0909 2.00000 191 -3.0755 2.00000 192 -3.0409 2.00000 193 -3.0342 2.00000 194 -2.9512 2.00000 195 -2.9316 2.00000 196 -2.9214 2.00000 197 -2.8896 2.00000 198 -2.8491 2.00000 199 -2.7893 2.00000 200 -2.7830 2.00000 201 -2.7270 2.00000 202 -2.7187 2.00000 203 -2.6343 2.00000 204 -2.6293 2.00000 205 -2.6034 2.00000 206 -2.5789 2.00000 207 -2.5460 2.00000 208 -2.5391 2.00000 209 -2.4056 2.00000 210 -2.3749 2.00000 211 -2.2937 2.00000 212 -2.2714 2.00000 213 -2.2424 2.00000 214 -2.2376 2.00000 215 -2.1894 2.00000 216 -2.1710 2.00000 217 -2.1631 2.00000 218 -2.0525 2.00000 219 -2.0281 2.00000 220 -1.9746 2.00000 221 -1.9682 2.00000 222 -1.9350 2.00000 223 -1.8844 2.00000 224 -1.7938 2.00000 225 -1.7784 2.00000 226 -1.7674 2.00000 227 -1.7590 2.00000 228 -1.7488 2.00000 229 -1.5554 2.00000 230 -1.5468 2.00000 231 -1.5218 2.00000 232 -1.5062 2.00000 233 -1.4783 2.00000 234 -1.4660 2.00000 235 -1.4248 2.00000 236 -1.3906 2.00000 237 -1.3116 2.00000 238 -1.3029 2.00000 239 -1.2602 2.00000 240 -1.1984 2.00000 241 -1.1742 2.00000 242 -1.1670 2.00000 243 -1.1575 2.00000 244 -1.1540 2.00000 245 -1.1178 2.00000 246 -1.1082 2.00000 247 -1.0805 2.00000 248 -1.0397 2.00000 249 -1.0301 2.00000 250 -1.0080 2.00000 251 -1.0050 2.00000 252 -0.9864 2.00000 253 -0.9720 2.00000 254 -0.9646 2.00000 255 -0.9516 2.00000 256 -0.9190 2.00000 257 -0.8924 2.00000 258 -0.8835 2.00000 259 -0.8768 2.00000 260 -0.8659 2.00000 261 -0.8558 2.00000 262 -0.8295 2.00000 263 -0.8170 2.00000 264 -0.8052 2.00000 265 -0.8018 2.00000 266 -0.7905 2.00000 267 -0.7774 2.00000 268 -0.7730 2.00000 269 -0.7222 2.00000 270 -0.7107 2.00000 271 -0.6942 2.00000 272 -0.6818 2.00000 273 -0.6433 2.00000 274 -0.6405 2.00000 275 -0.6104 2.00000 276 -0.5744 2.00000 277 -0.5647 2.00000 278 -0.4962 2.00000 279 -0.3552 2.00000 280 -0.3469 2.00000 281 5.4261 0.00000 282 5.6762 0.00000 283 5.8111 0.00000 284 5.8866 0.00000 285 6.4085 0.00000 286 6.4883 0.00000 287 6.6224 0.00000 288 6.7733 0.00000 289 6.7832 0.00000 290 6.9092 0.00000 291 7.0869 0.00000 292 7.0954 0.00000 293 7.1973 0.00000 294 7.2635 0.00000 295 7.3180 0.00000 296 7.3389 0.00000 297 7.3694 0.00000 298 7.4632 0.00000 299 7.5241 0.00000 300 7.5253 0.00000 301 7.5900 0.00000 302 7.6254 0.00000 303 7.6475 0.00000 304 7.7808 0.00000 305 7.8302 0.00000 306 7.8361 0.00000 307 7.9096 0.00000 308 7.9153 0.00000 309 7.9232 0.00000 310 7.9610 0.00000 311 8.0341 0.00000 312 8.0496 0.00000 313 8.0551 0.00000 314 8.1053 0.00000 315 8.1333 0.00000 316 8.1805 0.00000 317 8.2077 0.00000 318 8.2221 0.00000 319 8.2510 0.00000 320 8.2603 0.00000 321 8.3671 0.00000 322 8.3834 0.00000 323 8.3996 0.00000 324 8.4396 0.00000 325 8.4827 0.00000 326 8.4920 0.00000 327 8.5097 0.00000 328 8.5333 0.00000 329 8.5634 0.00000 330 8.5807 0.00000 331 8.6423 0.00000 332 8.6573 0.00000 333 8.6588 0.00000 334 8.7298 0.00000 335 8.7817 0.00000 336 8.8022 0.00000 337 8.8075 0.00000 338 8.8199 0.00000 339 8.8602 0.00000 340 8.9104 0.00000 341 8.9268 0.00000 342 9.0108 0.00000 343 9.0555 0.00000 344 9.0676 0.00000 345 9.0945 0.00000 346 9.1222 0.00000 347 9.1463 0.00000 348 9.1667 0.00000 349 9.1708 0.00000 350 9.1855 0.00000 351 9.2067 0.00000 352 9.2863 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9517 2.00000 2 -27.9517 2.00000 3 -27.6626 2.00000 4 -27.6625 2.00000 5 -27.5424 2.00000 6 -27.5423 2.00000 7 -27.5366 2.00000 8 -27.5365 2.00000 9 -23.4373 2.00000 10 -23.4310 2.00000 11 -23.3723 2.00000 12 -23.3656 2.00000 13 -23.1325 2.00000 14 -23.1247 2.00000 15 -23.0692 2.00000 16 -23.0664 2.00000 17 -19.9602 2.00000 18 -19.9218 2.00000 19 -19.8988 2.00000 20 -19.8462 2.00000 21 -19.7749 2.00000 22 -19.7740 2.00000 23 -19.7507 2.00000 24 -19.7445 2.00000 25 -19.6753 2.00000 26 -19.6702 2.00000 27 -19.6603 2.00000 28 -19.6600 2.00000 29 -19.5811 2.00000 30 -19.5785 2.00000 31 -19.5510 2.00000 32 -19.5319 2.00000 33 -19.5304 2.00000 34 -19.5202 2.00000 35 -19.4890 2.00000 36 -19.4842 2.00000 37 -19.2713 2.00000 38 -19.2459 2.00000 39 -19.2089 2.00000 40 -19.2039 2.00000 41 -19.1914 2.00000 42 -19.1886 2.00000 43 -19.1773 2.00000 44 -19.1749 2.00000 45 -19.1616 2.00000 46 -19.1587 2.00000 47 -19.0856 2.00000 48 -19.0763 2.00000 49 -19.0687 2.00000 50 -19.0458 2.00000 51 -18.9772 2.00000 52 -18.9400 2.00000 53 -18.9387 2.00000 54 -18.9326 2.00000 55 -18.8976 2.00000 56 -18.8800 2.00000 57 -18.8769 2.00000 58 -18.8759 2.00000 59 -18.8340 2.00000 60 -18.8150 2.00000 61 -18.7791 2.00000 62 -18.7563 2.00000 63 -13.3998 2.00000 64 -13.3986 2.00000 65 -12.8370 2.00000 66 -12.8320 2.00000 67 -12.7848 2.00000 68 -12.7817 2.00000 69 -12.6937 2.00000 70 -12.6889 2.00000 71 -11.4701 2.00000 72 -11.4698 2.00000 73 -11.4577 2.00000 74 -11.4540 2.00000 75 -11.4296 2.00000 76 -11.4294 2.00000 77 -11.1978 2.00000 78 -11.1949 2.00000 79 -11.1725 2.00000 80 -11.1691 2.00000 81 -11.1607 2.00000 82 -11.1594 2.00000 83 -11.1263 2.00000 84 -11.1150 2.00000 85 -11.0953 2.00000 86 -11.0905 2.00000 87 -11.0625 2.00000 88 -11.0579 2.00000 89 -11.0415 2.00000 90 -11.0362 2.00000 91 -11.0362 2.00000 92 -11.0348 2.00000 93 -11.0231 2.00000 94 -11.0197 2.00000 95 -9.4152 2.00000 96 -9.2221 2.00000 97 -9.2072 2.00000 98 -9.1059 2.00000 99 -9.0359 2.00000 100 -8.9268 2.00000 101 -8.9135 2.00000 102 -8.7353 2.00000 103 -7.9704 2.00000 104 -7.9038 2.00000 105 -7.8853 2.00000 106 -7.7227 2.00000 107 -7.6939 2.00000 108 -7.6621 2.00000 109 -7.6419 2.00000 110 -7.6173 2.00000 111 -7.6057 2.00000 112 -7.5074 2.00000 113 -7.4897 2.00000 114 -7.4608 2.00000 115 -7.4226 2.00000 116 -7.3882 2.00000 117 -7.3629 2.00000 118 -7.3298 2.00000 119 -7.3063 2.00000 120 -7.2760 2.00000 121 -7.2721 2.00000 122 -7.2120 2.00000 123 -7.1704 2.00000 124 -7.1086 2.00000 125 -7.0535 2.00000 126 -6.9270 2.00000 127 -6.8878 2.00000 128 -6.8682 2.00000 129 -6.7673 2.00000 130 -6.7577 2.00000 131 -6.6924 2.00000 132 -6.6285 2.00000 133 -6.6122 2.00000 134 -6.6098 2.00000 135 -6.5189 2.00000 136 -6.4912 2.00000 137 -6.3404 2.00000 138 -6.3054 2.00000 139 -6.3044 2.00000 140 -6.3003 2.00000 141 -6.2652 2.00000 142 -6.1793 2.00000 143 -6.1413 2.00000 144 -6.1298 2.00000 145 -5.9703 2.00000 146 -5.9277 2.00000 147 -5.7415 2.00000 148 -5.7380 2.00000 149 -5.3324 2.00000 150 -5.2224 2.00000 151 -5.1929 2.00000 152 -5.1413 2.00000 153 -4.9469 2.00000 154 -4.9209 2.00000 155 -4.8505 2.00000 156 -4.8003 2.00000 157 -4.7950 2.00000 158 -4.6544 2.00000 159 -4.5880 2.00000 160 -4.5375 2.00000 161 -4.5369 2.00000 162 -4.5348 2.00000 163 -4.4583 2.00000 164 -4.4006 2.00000 165 -4.3049 2.00000 166 -4.2910 2.00000 167 -4.2292 2.00000 168 -4.2081 2.00000 169 -3.8089 2.00000 170 -3.7893 2.00000 171 -3.7672 2.00000 172 -3.6123 2.00000 173 -3.6038 2.00000 174 -3.5497 2.00000 175 -3.4652 2.00000 176 -3.4089 2.00000 177 -3.3794 2.00000 178 -3.3764 2.00000 179 -3.3467 2.00000 180 -3.3355 2.00000 181 -3.3104 2.00000 182 -3.2666 2.00000 183 -3.2332 2.00000 184 -3.2040 2.00000 185 -3.1669 2.00000 186 -3.1606 2.00000 187 -3.1561 2.00000 188 -3.1356 2.00000 189 -3.0990 2.00000 190 -3.0846 2.00000 191 -3.0700 2.00000 192 -3.0447 2.00000 193 -3.0229 2.00000 194 -2.9683 2.00000 195 -2.9496 2.00000 196 -2.9465 2.00000 197 -2.8893 2.00000 198 -2.8228 2.00000 199 -2.8050 2.00000 200 -2.7713 2.00000 201 -2.7180 2.00000 202 -2.7032 2.00000 203 -2.6347 2.00000 204 -2.6299 2.00000 205 -2.6121 2.00000 206 -2.5635 2.00000 207 -2.5422 2.00000 208 -2.5330 2.00000 209 -2.4437 2.00000 210 -2.3615 2.00000 211 -2.2829 2.00000 212 -2.2749 2.00000 213 -2.2427 2.00000 214 -2.2401 2.00000 215 -2.1897 2.00000 216 -2.1667 2.00000 217 -2.1640 2.00000 218 -2.0630 2.00000 219 -2.0139 2.00000 220 -1.9822 2.00000 221 -1.9712 2.00000 222 -1.9462 2.00000 223 -1.8867 2.00000 224 -1.7889 2.00000 225 -1.7879 2.00000 226 -1.7730 2.00000 227 -1.7713 2.00000 228 -1.7465 2.00000 229 -1.5467 2.00000 230 -1.5458 2.00000 231 -1.5252 2.00000 232 -1.5042 2.00000 233 -1.4651 2.00000 234 -1.4645 2.00000 235 -1.4149 2.00000 236 -1.3887 2.00000 237 -1.3104 2.00000 238 -1.2932 2.00000 239 -1.2504 2.00000 240 -1.2312 2.00000 241 -1.1974 2.00000 242 -1.1935 2.00000 243 -1.1592 2.00000 244 -1.1483 2.00000 245 -1.1280 2.00000 246 -1.1221 2.00000 247 -1.0551 2.00000 248 -1.0530 2.00000 249 -1.0250 2.00000 250 -1.0036 2.00000 251 -1.0011 2.00000 252 -0.9713 2.00000 253 -0.9519 2.00000 254 -0.9276 2.00000 255 -0.9262 2.00000 256 -0.9121 2.00000 257 -0.9074 2.00000 258 -0.9050 2.00000 259 -0.8826 2.00000 260 -0.8604 2.00000 261 -0.8596 2.00000 262 -0.8416 2.00000 263 -0.8384 2.00000 264 -0.8130 2.00000 265 -0.8058 2.00000 266 -0.7904 2.00000 267 -0.7629 2.00000 268 -0.7436 2.00000 269 -0.7231 2.00000 270 -0.7197 2.00000 271 -0.6967 2.00000 272 -0.6581 2.00000 273 -0.6506 2.00000 274 -0.6443 2.00000 275 -0.6305 2.00000 276 -0.6005 2.00000 277 -0.5544 2.00000 278 -0.4950 2.00000 279 -0.3479 2.00000 280 -0.3443 2.00000 281 5.5187 0.00000 282 5.6989 0.00000 283 5.9502 0.00000 284 6.0064 0.00000 285 6.0699 0.00000 286 6.2125 0.00000 287 6.3972 0.00000 288 6.6980 0.00000 289 6.9985 0.00000 290 7.0198 0.00000 291 7.1878 0.00000 292 7.2139 0.00000 293 7.2386 0.00000 294 7.3144 0.00000 295 7.3387 0.00000 296 7.3723 0.00000 297 7.3952 0.00000 298 7.4077 0.00000 299 7.4561 0.00000 300 7.5810 0.00000 301 7.6022 0.00000 302 7.6619 0.00000 303 7.7721 0.00000 304 7.7815 0.00000 305 7.7827 0.00000 306 7.8495 0.00000 307 7.8671 0.00000 308 7.8900 0.00000 309 7.9367 0.00000 310 7.9894 0.00000 311 8.0032 0.00000 312 8.0741 0.00000 313 8.0767 0.00000 314 8.1288 0.00000 315 8.1438 0.00000 316 8.1454 0.00000 317 8.1736 0.00000 318 8.2474 0.00000 319 8.2520 0.00000 320 8.2628 0.00000 321 8.3055 0.00000 322 8.3473 0.00000 323 8.3852 0.00000 324 8.4077 0.00000 325 8.4146 0.00000 326 8.4402 0.00000 327 8.4728 0.00000 328 8.5555 0.00000 329 8.5619 0.00000 330 8.5831 0.00000 331 8.6111 0.00000 332 8.6371 0.00000 333 8.7142 0.00000 334 8.7591 0.00000 335 8.7901 0.00000 336 8.7910 0.00000 337 8.7964 0.00000 338 8.8616 0.00000 339 8.8789 0.00000 340 8.9036 0.00000 341 8.9113 0.00000 342 8.9334 0.00000 343 8.9393 0.00000 344 9.0606 0.00000 345 9.0651 0.00000 346 9.1353 0.00000 347 9.1666 0.00000 348 9.2369 0.00000 349 9.2528 0.00000 350 9.2632 0.00000 351 9.2801 0.00000 352 9.2897 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.726 0.160 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.160 -2.166 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.716 0.000 -0.000 -16.471 0.000 -0.000 -0.001 -0.001 0.000 -16.719 0.001 0.000 -16.474 0.001 -0.001 -0.002 -0.000 0.001 -16.719 -0.000 0.001 -16.473 0.000 0.000 -16.471 0.000 -0.000 -16.222 0.000 -0.000 -0.001 -0.001 0.000 -16.474 0.001 0.000 -16.225 0.001 -0.001 -0.002 -0.000 0.001 -16.473 -0.000 0.001 -16.224 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.019 -0.027 0.000 0.019 0.027 0.000 0.000 0.001 -0.001 0.001 -0.006 0.227 0.000 0.093 0.020 0.000 -0.080 -0.005 0.000 0.000 0.000 -0.001 -0.001 0.000 0.000 3.446 0.000 0.000 -1.414 0.000 0.000 0.037 0.010 0.000 0.000 0.000 -0.019 0.093 0.000 3.251 0.007 0.000 -1.258 0.005 0.000 0.000 0.035 -0.013 -0.006 -0.027 0.020 0.000 0.007 3.317 0.000 0.005 -1.312 0.000 0.000 -0.019 -0.008 -0.010 0.000 0.000 -1.414 0.000 0.000 1.393 0.000 0.000 -0.029 -0.008 0.000 0.000 0.000 0.019 -0.080 0.000 -1.258 0.005 0.000 1.275 -0.016 0.000 0.000 -0.028 0.014 0.005 0.027 -0.005 0.000 0.005 -1.312 0.000 -0.016 1.317 0.000 0.000 0.015 0.008 0.011 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.008 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.000 0.000 0.035 -0.019 0.000 -0.028 0.015 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.006 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2999334 Edisp (eV): -12.74766 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.83857 1161.83857 1161.83857 Ewald -5473.47221 -8343.50083 -7268.98547 0.00000 0.00000 383.96063 Hartree 5796.60275 3863.83495 4342.12524 0.00002 0.00002 253.77731 E(xc) -2509.76167 -2514.16967 -2510.76727 0.00015 0.00003 1.24686 Local -8618.42129 -4020.16032 -5363.99847 0.00170 -0.00003 -615.14463 n-local -688.65357 -697.25654 -688.31118 -0.01464 -0.00021 -1.95045 augment 157.40065 170.41421 155.86426 -0.00062 -0.00037 -0.56699 Kinetic 10187.37323 10393.96677 10186.22309 0.06381 0.00136 -22.16065 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.89351 -14.98131 -13.67675 -0.00000 0.00000 0.37926 ------------------------------------------------------------------------------------- Total -0.98705 -0.01416 0.31202 0.00000 0.00000 -0.45866 in kB -1.06407 -0.01527 0.33637 0.00000 0.00000 -0.49445 external pressure = -0.25 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.21 direct lattice vectors reciprocal lattice vectors 19.747588614 0.000000000 -0.080625775 0.050657782 -0.062584293 0.004577268 9.873794307 7.989225023 -0.040312887 0.000000000 0.125168586 0.000000000 -0.851492924 0.000000000 9.423687504 0.000433410 0.000000000 0.106154735 length of vectors 19.747753204 12.701226540 9.462078333 0.080647108 0.125168586 0.106155619 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.129E+03 0.104E-04 0.469E+02 0.128E+03 0.157E-10 -.475E+02 0.625E+00 0.000E+00 0.526E+00 0.132E-03 0.611E-06 0.421E-04 0.129E+03 -.104E-04 -.469E+02 -.128E+03 -.165E-10 0.475E+02 -.625E+00 0.000E+00 -.526E+00 -.132E-03 -.611E-06 -.421E-04 -.133E+03 -.158E-05 0.585E+02 0.132E+03 -.183E-11 -.585E+02 0.514E+00 0.000E+00 0.571E-01 0.377E-02 -.599E-06 0.406E-03 0.133E+03 0.158E-05 -.585E+02 -.132E+03 0.196E-11 0.585E+02 -.514E+00 0.000E+00 -.571E-01 -.377E-02 0.599E-06 -.406E-03 -.379E+02 -.785E+02 -.644E+02 0.373E+02 0.779E+02 0.650E+02 0.471E+00 0.588E+00 -.454E+00 0.263E-02 -.192E-02 0.212E-02 0.379E+02 -.785E+02 0.644E+02 -.373E+02 0.779E+02 -.650E+02 -.471E+00 0.588E+00 0.454E+00 -.263E-02 -.192E-02 -.212E-02 0.379E+02 0.785E+02 0.644E+02 -.373E+02 -.779E+02 -.650E+02 -.471E+00 -.588E+00 0.454E+00 -.263E-02 0.192E-02 -.212E-02 -.379E+02 0.785E+02 -.644E+02 0.373E+02 -.779E+02 0.650E+02 0.471E+00 -.588E+00 -.454E+00 0.263E-02 0.192E-02 0.212E-02 -.727E-12 0.590E-14 -.220E-11 0.609E-12 0.107E-11 -.485E-12 -.189E-28 0.000E+00 -.505E-28 0.320E-12 0.368E-13 -.152E-12 0.474E-13 0.130E-12 0.691E-14 0.904E-13 -.158E-12 0.960E-14 -.252E-28 0.000E+00 0.000E+00 0.824E-12 0.113E-12 -.141E-11 -.628E-13 -.188E-13 -.191E-13 -.137E-11 0.297E-12 0.670E-12 0.252E-28 0.000E+00 0.000E+00 -.160E-13 0.311E-12 0.461E-12 -.502E-12 -.408E-12 0.187E-11 -.634E-12 0.113E-12 -.177E-12 -.505E-28 0.000E+00 -.202E-27 0.104E-12 -.434E-12 -.279E-12 -.144E+01 0.134E+01 0.136E+01 0.138E+01 -.125E+01 -.173E+01 0.876E-01 -.615E-01 0.404E+00 -.571E-04 0.309E-03 0.202E-03 0.144E+01 0.134E+01 -.136E+01 -.138E+01 -.125E+01 0.173E+01 -.876E-01 -.615E-01 -.404E+00 0.569E-04 0.309E-03 -.202E-03 0.144E+01 -.134E+01 -.136E+01 -.138E+01 0.125E+01 0.173E+01 -.876E-01 0.615E-01 -.404E+00 0.571E-04 -.309E-03 -.202E-03 -.144E+01 -.134E+01 0.136E+01 0.138E+01 0.125E+01 -.173E+01 0.876E-01 0.615E-01 0.404E+00 -.569E-04 -.309E-03 0.202E-03 -.553E+02 -.644E+00 -.251E+01 0.542E+02 -.117E+01 0.321E+01 0.114E+01 0.184E+01 -.714E+00 0.131E-02 0.258E-02 0.815E-04 0.553E+02 -.644E+00 0.251E+01 -.542E+02 -.117E+01 -.321E+01 -.114E+01 0.184E+01 0.714E+00 -.131E-02 0.258E-02 -.821E-04 0.553E+02 0.644E+00 0.251E+01 -.542E+02 0.117E+01 -.321E+01 -.114E+01 -.184E+01 0.714E+00 -.131E-02 -.258E-02 -.815E-04 -.553E+02 0.644E+00 -.251E+01 0.542E+02 0.117E+01 0.321E+01 0.114E+01 -.184E+01 -.714E+00 0.131E-02 -.258E-02 0.821E-04 0.520E+02 0.348E+01 0.106E+02 -.544E+02 -.218E+01 -.107E+02 0.235E+01 -.131E+01 0.656E-01 -.360E-02 -.117E-02 0.137E-04 -.520E+02 0.348E+01 -.106E+02 0.544E+02 -.218E+01 0.107E+02 -.235E+01 -.131E+01 -.656E-01 0.360E-02 -.117E-02 -.133E-04 -.520E+02 -.348E+01 -.106E+02 0.544E+02 0.218E+01 0.107E+02 -.235E+01 0.131E+01 -.656E-01 0.360E-02 0.117E-02 -.137E-04 0.520E+02 -.348E+01 0.106E+02 -.544E+02 0.218E+01 -.107E+02 0.235E+01 0.131E+01 0.656E-01 -.360E-02 0.117E-02 0.133E-04 0.119E+02 -.491E-05 -.524E+02 -.123E+02 -.464E-11 0.526E+02 0.372E+00 0.000E+00 -.248E+00 -.149E-02 -.275E-06 0.195E-03 -.119E+02 0.491E-05 0.524E+02 0.123E+02 0.430E-11 -.526E+02 -.372E+00 0.000E+00 0.248E+00 0.149E-02 0.275E-06 -.195E-03 0.336E+02 -.241E-05 0.718E+02 -.342E+02 -.642E-11 -.723E+02 0.635E+00 0.000E+00 0.548E+00 0.368E-02 -.562E-06 0.479E-02 -.336E+02 0.241E-05 -.718E+02 0.342E+02 0.675E-11 0.723E+02 -.635E+00 0.000E+00 -.548E+00 -.368E-02 0.562E-06 -.479E-02 0.176E+02 -.781E+02 0.293E+02 -.179E+02 0.782E+02 -.297E+02 0.313E+00 -.743E-01 0.286E+00 -.644E-03 0.556E-03 0.142E-03 -.176E+02 -.781E+02 -.293E+02 0.179E+02 0.782E+02 0.297E+02 -.313E+00 -.743E-01 -.286E+00 0.644E-03 0.555E-03 -.142E-03 -.176E+02 0.781E+02 -.293E+02 0.179E+02 -.782E+02 0.297E+02 -.313E+00 0.743E-01 -.286E+00 0.644E-03 -.556E-03 -.142E-03 0.176E+02 0.781E+02 0.293E+02 -.179E+02 -.782E+02 -.297E+02 0.313E+00 0.743E-01 0.286E+00 -.644E-03 -.555E-03 0.142E-03 0.240E+02 -.216E+03 0.970E+02 -.343E+02 0.252E+03 -.116E+03 0.104E+02 -.355E+02 0.194E+02 0.266E-02 -.198E-02 0.780E-03 -.240E+02 -.216E+03 -.970E+02 0.343E+02 0.252E+03 0.116E+03 -.104E+02 -.355E+02 -.194E+02 -.266E-02 -.198E-02 -.780E-03 -.240E+02 0.216E+03 -.970E+02 0.343E+02 -.252E+03 0.116E+03 -.104E+02 0.355E+02 -.194E+02 -.266E-02 0.198E-02 -.780E-03 0.240E+02 0.216E+03 0.970E+02 -.343E+02 -.252E+03 -.116E+03 0.104E+02 0.355E+02 0.194E+02 0.266E-02 0.198E-02 0.780E-03 0.904E+01 0.228E+03 0.111E+03 -.178E+02 -.264E+03 -.133E+03 0.882E+01 0.365E+02 0.216E+02 0.162E-02 0.268E-02 0.884E-03 -.904E+01 0.228E+03 -.111E+03 0.178E+02 -.264E+03 0.133E+03 -.882E+01 0.365E+02 -.216E+02 -.162E-02 0.268E-02 -.885E-03 -.904E+01 -.228E+03 -.111E+03 0.178E+02 0.264E+03 0.133E+03 -.882E+01 -.365E+02 -.216E+02 -.162E-02 -.268E-02 -.884E-03 0.904E+01 -.228E+03 0.111E+03 -.178E+02 0.264E+03 -.133E+03 0.882E+01 -.365E+02 0.216E+02 0.162E-02 -.268E-02 0.885E-03 0.355E+02 0.423E+01 -.233E+03 -.497E+02 -.491E+01 0.274E+03 0.143E+02 0.657E+00 -.415E+02 0.216E-02 0.668E-03 -.708E-03 -.355E+02 0.423E+01 0.233E+03 0.497E+02 -.491E+01 -.274E+03 -.143E+02 0.657E+00 0.415E+02 -.216E-02 0.667E-03 0.708E-03 -.355E+02 -.423E+01 0.233E+03 0.497E+02 0.491E+01 -.274E+03 -.143E+02 -.657E+00 0.415E+02 -.216E-02 -.668E-03 0.708E-03 0.355E+02 -.423E+01 -.233E+03 -.497E+02 0.491E+01 0.274E+03 0.143E+02 -.657E+00 -.415E+02 0.216E-02 -.667E-03 -.708E-03 -.115E+02 -.200E+03 0.107E+03 0.290E+01 0.233E+03 -.125E+03 0.875E+01 -.338E+02 0.181E+02 0.185E-02 -.887E-03 0.854E-03 0.115E+02 -.200E+03 -.107E+03 -.290E+01 0.233E+03 0.125E+03 -.875E+01 -.338E+02 -.181E+02 -.185E-02 -.888E-03 -.854E-03 0.115E+02 0.200E+03 -.107E+03 -.290E+01 -.233E+03 0.125E+03 -.875E+01 0.338E+02 -.181E+02 -.185E-02 0.887E-03 -.854E-03 -.115E+02 0.200E+03 0.107E+03 0.290E+01 -.233E+03 -.125E+03 0.875E+01 0.338E+02 0.181E+02 0.185E-02 0.888E-03 0.854E-03 0.131E+02 0.196E+03 0.106E+03 -.239E+02 -.228E+03 -.123E+03 0.110E+02 0.323E+02 0.171E+02 0.343E-02 0.301E-02 0.120E-02 -.131E+02 0.196E+03 -.106E+03 0.239E+02 -.228E+03 0.123E+03 -.110E+02 0.323E+02 -.171E+02 -.343E-02 0.301E-02 -.120E-02 -.131E+02 -.196E+03 -.106E+03 0.239E+02 0.228E+03 0.123E+03 -.110E+02 -.323E+02 -.171E+02 -.343E-02 -.301E-02 -.120E-02 0.131E+02 -.196E+03 0.106E+03 -.239E+02 0.228E+03 -.123E+03 0.110E+02 -.323E+02 0.171E+02 0.343E-02 -.301E-02 0.120E-02 0.266E+02 -.203E+00 -.222E+03 -.392E+02 0.883E+00 0.261E+03 0.127E+02 -.643E+00 -.392E+02 0.231E-02 -.668E-03 -.310E-02 -.266E+02 -.203E+00 0.222E+03 0.392E+02 0.883E+00 -.261E+03 -.127E+02 -.643E+00 0.392E+02 -.231E-02 -.668E-03 0.310E-02 -.266E+02 0.203E+00 0.222E+03 0.392E+02 -.883E+00 -.261E+03 -.127E+02 0.643E+00 0.392E+02 -.231E-02 0.668E-03 0.310E-02 0.266E+02 0.203E+00 -.222E+03 -.392E+02 -.883E+00 0.261E+03 0.127E+02 0.643E+00 -.392E+02 0.231E-02 0.668E-03 -.310E-02 -.246E+03 -.490E+02 -.109E+02 0.286E+03 0.554E+02 0.149E+02 -.403E+02 -.640E+01 -.396E+01 -.187E-02 0.139E-02 0.538E-03 0.246E+03 -.490E+02 0.109E+02 -.286E+03 0.554E+02 -.149E+02 0.403E+02 -.640E+01 0.396E+01 0.187E-02 0.139E-02 -.538E-03 0.246E+03 0.490E+02 0.109E+02 -.286E+03 -.554E+02 -.149E+02 0.403E+02 0.640E+01 0.396E+01 0.187E-02 -.139E-02 -.538E-03 -.246E+03 0.490E+02 -.109E+02 0.286E+03 -.554E+02 0.149E+02 -.403E+02 0.640E+01 -.396E+01 -.187E-02 -.139E-02 0.538E-03 -.273E+03 0.192E+02 -.987E+00 0.320E+03 -.206E+02 0.155E+01 -.472E+02 0.142E+01 -.592E+00 -.162E-02 -.615E-03 -.221E-03 0.273E+03 0.192E+02 0.987E+00 -.320E+03 -.206E+02 -.155E+01 0.472E+02 0.142E+01 0.592E+00 0.162E-02 -.615E-03 0.221E-03 0.273E+03 -.192E+02 0.987E+00 -.320E+03 0.206E+02 -.155E+01 0.472E+02 -.142E+01 0.592E+00 0.162E-02 0.615E-03 0.221E-03 -.273E+03 -.192E+02 -.987E+00 0.320E+03 0.206E+02 0.155E+01 -.472E+02 -.142E+01 -.592E+00 -.162E-02 0.615E-03 -.221E-03 -.653E+01 -.769E-06 -.117E+03 -.910E+01 0.841E-12 0.849E+02 0.156E+02 0.271E-19 0.322E+02 -.224E-03 0.223E-07 0.130E-02 0.653E+01 0.769E-06 0.117E+03 0.910E+01 -.228E-11 -.849E+02 -.156E+02 -.271E-19 -.322E+02 0.224E-03 -.223E-07 -.130E-02 -.102E+01 0.612E-05 -.102E+03 -.268E+01 0.150E-10 0.694E+02 0.367E+01 0.000E+00 0.331E+02 -.646E-03 0.350E-06 0.216E-03 0.102E+01 -.612E-05 0.102E+03 0.268E+01 -.103E-10 -.694E+02 -.367E+01 0.000E+00 -.331E+02 0.646E-03 -.350E-06 -.216E-03 0.218E+02 0.521E+02 0.311E+00 -.277E+02 -.194E+02 -.940E+01 0.596E+01 -.327E+02 0.913E+01 0.382E-02 0.962E-03 0.421E-02 -.218E+02 0.521E+02 -.311E+00 0.277E+02 -.194E+02 0.940E+01 -.596E+01 -.327E+02 -.913E+01 -.382E-02 0.961E-03 -.421E-02 -.218E+02 -.521E+02 -.311E+00 0.277E+02 0.194E+02 0.940E+01 -.596E+01 0.327E+02 -.913E+01 -.382E-02 -.962E-03 -.421E-02 0.218E+02 -.521E+02 0.311E+00 -.277E+02 0.194E+02 -.940E+01 0.596E+01 0.327E+02 0.913E+01 0.382E-02 -.961E-03 0.421E-02 0.196E+02 -.109E+03 0.138E+03 -.565E+02 0.104E+03 -.154E+03 0.370E+02 0.572E+01 0.158E+02 -.135E-03 0.269E-02 0.566E-02 -.196E+02 -.109E+03 -.138E+03 0.565E+02 0.104E+03 0.154E+03 -.370E+02 0.572E+01 -.158E+02 0.135E-03 0.269E-02 -.565E-02 -.196E+02 0.109E+03 -.138E+03 0.565E+02 -.104E+03 0.154E+03 -.370E+02 -.572E+01 -.158E+02 0.135E-03 -.269E-02 -.566E-02 0.196E+02 0.109E+03 0.138E+03 -.565E+02 -.104E+03 -.154E+03 0.370E+02 -.572E+01 0.158E+02 -.135E-03 -.269E-02 0.565E-02 0.248E+02 0.109E+03 0.963E+02 -.619E+02 -.972E+02 -.972E+02 0.370E+02 -.118E+02 0.890E+00 -.421E-03 0.444E-03 -.111E-02 -.248E+02 0.109E+03 -.963E+02 0.619E+02 -.972E+02 0.972E+02 -.370E+02 -.118E+02 -.890E+00 0.421E-03 0.445E-03 0.111E-02 -.248E+02 -.109E+03 -.963E+02 0.619E+02 0.972E+02 0.972E+02 -.370E+02 0.118E+02 -.890E+00 0.421E-03 -.444E-03 0.111E-02 0.248E+02 -.109E+03 0.963E+02 -.619E+02 0.972E+02 -.972E+02 0.370E+02 0.118E+02 0.890E+00 -.421E-03 -.445E-03 -.111E-02 -.193E+02 0.339E+02 -.275E+02 0.413E+02 -.122E+02 0.401E+02 -.219E+02 -.217E+02 -.127E+02 0.335E-03 0.281E-04 0.177E-04 0.193E+02 0.339E+02 0.275E+02 -.413E+02 -.122E+02 -.401E+02 0.219E+02 -.217E+02 0.127E+02 -.335E-03 0.287E-04 -.179E-04 0.193E+02 -.339E+02 0.275E+02 -.413E+02 0.122E+02 -.401E+02 0.219E+02 0.217E+02 0.127E+02 -.335E-03 -.281E-04 -.177E-04 -.193E+02 -.339E+02 -.275E+02 0.413E+02 0.122E+02 0.401E+02 -.219E+02 0.217E+02 -.127E+02 0.335E-03 -.287E-04 0.179E-04 0.317E+02 0.113E-04 -.506E+02 -.597E+02 0.262E-11 0.276E+02 0.280E+02 0.000E+00 0.229E+02 0.261E-02 0.587E-06 -.440E-03 -.317E+02 -.113E-04 0.506E+02 0.597E+02 -.508E-11 -.276E+02 -.280E+02 0.000E+00 -.229E+02 -.261E-02 -.587E-06 0.440E-03 -.735E+02 -.665E-05 -.337E+02 0.816E+02 0.393E-12 0.350E+02 -.794E+01 0.000E+00 -.120E+01 0.650E-03 -.293E-07 -.164E-04 0.735E+02 0.665E-05 0.337E+02 -.816E+02 -.625E-12 -.350E+02 0.794E+01 0.000E+00 0.120E+01 -.650E-03 0.293E-07 0.164E-04 0.287E+02 0.167E-06 -.934E+02 -.324E+02 -.655E-13 0.101E+03 0.367E+01 0.000E+00 -.764E+01 0.520E-04 -.185E-08 0.868E-05 -.287E+02 -.167E-06 0.934E+02 0.324E+02 -.159E-12 -.101E+03 -.367E+01 0.000E+00 0.764E+01 -.520E-04 0.185E-08 -.868E-05 -.529E+02 0.560E-07 -.380E+02 0.596E+02 0.135E-11 0.409E+02 -.672E+01 0.000E+00 -.291E+01 0.129E-03 0.561E-07 -.299E-04 0.529E+02 -.560E-07 0.380E+02 -.596E+02 -.138E-11 -.409E+02 0.672E+01 0.000E+00 0.291E+01 -.129E-03 -.561E-07 0.299E-04 0.490E+02 0.258E-05 -.875E+02 -.543E+02 0.297E-11 0.941E+02 0.527E+01 0.000E+00 -.659E+01 -.102E-03 0.389E-07 -.245E-04 -.490E+02 -.258E-05 0.875E+02 0.543E+02 -.223E-11 -.941E+02 -.527E+01 0.000E+00 0.659E+01 0.102E-03 -.389E-07 0.245E-04 -.356E+02 0.281E+02 -.483E+02 0.400E+02 -.301E+02 0.535E+02 -.435E+01 0.200E+01 -.517E+01 0.692E-04 -.541E-05 0.151E-03 0.356E+02 0.281E+02 0.483E+02 -.400E+02 -.301E+02 -.535E+02 0.435E+01 0.200E+01 0.517E+01 -.692E-04 -.532E-05 -.151E-03 0.356E+02 -.281E+02 0.483E+02 -.400E+02 0.301E+02 -.535E+02 0.435E+01 -.200E+01 0.517E+01 -.692E-04 0.541E-05 -.151E-03 -.356E+02 -.281E+02 -.483E+02 0.400E+02 0.301E+02 0.535E+02 -.435E+01 -.200E+01 -.517E+01 0.692E-04 0.532E-05 0.151E-03 0.384E+02 0.657E+02 0.220E+02 -.423E+02 -.719E+02 -.241E+02 0.397E+01 0.614E+01 0.211E+01 0.273E-03 -.211E-03 0.254E-03 -.384E+02 0.657E+02 -.220E+02 0.423E+02 -.719E+02 0.241E+02 -.397E+01 0.614E+01 -.211E+01 -.273E-03 -.211E-03 -.254E-03 -.384E+02 -.657E+02 -.220E+02 0.423E+02 0.719E+02 0.241E+02 -.397E+01 -.614E+01 -.211E+01 -.273E-03 0.211E-03 -.254E-03 0.384E+02 -.657E+02 0.220E+02 -.423E+02 0.719E+02 -.241E+02 0.397E+01 -.614E+01 0.211E+01 0.273E-03 0.211E-03 0.254E-03 -.619E+02 -.170E+02 0.482E+02 0.688E+02 0.163E+02 -.522E+02 -.686E+01 0.666E+00 0.403E+01 0.634E-03 0.305E-03 0.128E-03 0.619E+02 -.170E+02 -.482E+02 -.688E+02 0.163E+02 0.522E+02 0.686E+01 0.666E+00 -.403E+01 -.635E-03 0.305E-03 -.128E-03 0.619E+02 0.170E+02 -.482E+02 -.688E+02 -.163E+02 0.522E+02 0.686E+01 -.666E+00 -.403E+01 -.634E-03 -.305E-03 -.128E-03 -.619E+02 0.170E+02 0.482E+02 0.688E+02 -.163E+02 -.522E+02 -.686E+01 -.666E+00 0.403E+01 0.635E-03 -.305E-03 0.128E-03 -.244E+02 -.463E+02 -.243E+02 0.262E+02 0.499E+02 0.311E+02 -.183E+01 -.361E+01 -.675E+01 0.177E-03 0.253E-03 0.166E-03 0.244E+02 -.463E+02 0.243E+02 -.262E+02 0.499E+02 -.311E+02 0.183E+01 -.361E+01 0.675E+01 -.177E-03 0.253E-03 -.166E-03 0.244E+02 0.463E+02 0.243E+02 -.262E+02 -.499E+02 -.311E+02 0.183E+01 0.361E+01 0.675E+01 -.177E-03 -.253E-03 -.166E-03 -.244E+02 0.463E+02 -.243E+02 0.262E+02 -.499E+02 0.311E+02 -.183E+01 0.361E+01 -.675E+01 0.177E-03 -.253E-03 0.166E-03 -.496E+02 0.240E+02 0.646E+02 0.549E+02 -.239E+02 -.712E+02 -.527E+01 -.190E+00 0.652E+01 0.310E-06 0.356E-04 0.230E-03 0.496E+02 0.240E+02 -.646E+02 -.549E+02 -.239E+02 0.712E+02 0.527E+01 -.190E+00 -.652E+01 -.353E-06 0.357E-04 -.230E-03 0.496E+02 -.240E+02 -.646E+02 -.549E+02 0.239E+02 0.712E+02 0.527E+01 0.190E+00 -.652E+01 -.310E-06 -.356E-04 -.230E-03 -.496E+02 -.240E+02 0.646E+02 0.549E+02 0.239E+02 -.712E+02 -.527E+01 0.190E+00 0.652E+01 0.353E-06 -.357E-04 0.230E-03 -.337E+02 0.544E+02 -.238E+02 0.368E+02 -.589E+02 0.298E+02 -.311E+01 0.446E+01 -.599E+01 0.201E-03 0.278E-04 -.802E-04 0.337E+02 0.544E+02 0.238E+02 -.368E+02 -.589E+02 -.298E+02 0.311E+01 0.446E+01 0.599E+01 -.201E-03 0.279E-04 0.802E-04 0.337E+02 -.544E+02 0.238E+02 -.368E+02 0.589E+02 -.298E+02 0.311E+01 -.446E+01 0.599E+01 -.201E-03 -.278E-04 0.802E-04 -.337E+02 -.544E+02 -.238E+02 0.368E+02 0.589E+02 0.298E+02 -.311E+01 -.446E+01 -.599E+01 0.201E-03 -.279E-04 -.802E-04 -.113E+01 0.807E+02 -.325E+01 0.167E+01 -.885E+02 0.267E+01 -.560E+00 0.771E+01 0.560E+00 0.210E-03 -.364E-03 -.132E-03 0.113E+01 0.807E+02 0.325E+01 -.167E+01 -.885E+02 -.267E+01 0.560E+00 0.771E+01 -.560E+00 -.210E-03 -.364E-03 0.132E-03 0.113E+01 -.807E+02 0.325E+01 -.167E+01 0.885E+02 -.267E+01 0.560E+00 -.771E+01 -.560E+00 -.210E-03 0.364E-03 0.132E-03 -.113E+01 -.807E+02 -.325E+01 0.167E+01 0.885E+02 0.267E+01 -.560E+00 -.771E+01 0.560E+00 0.210E-03 0.364E-03 -.132E-03 0.450E+02 -.123E+02 0.218E+02 -.518E+02 0.142E+02 -.256E+02 0.672E+01 -.192E+01 0.381E+01 0.223E-03 0.223E-03 -.171E-03 -.450E+02 -.123E+02 -.218E+02 0.518E+02 0.142E+02 0.256E+02 -.672E+01 -.192E+01 -.381E+01 -.223E-03 0.223E-03 0.171E-03 -.450E+02 0.123E+02 -.218E+02 0.518E+02 -.142E+02 0.256E+02 -.672E+01 0.192E+01 -.381E+01 -.223E-03 -.223E-03 0.171E-03 0.450E+02 0.123E+02 0.218E+02 -.518E+02 -.142E+02 -.256E+02 0.672E+01 0.192E+01 0.381E+01 0.223E-03 -.223E-03 -.171E-03 -.597E+02 0.565E-05 0.153E+02 0.669E+02 0.475E-12 -.177E+02 -.708E+01 0.000E+00 0.240E+01 0.126E-03 0.971E-07 0.109E-03 0.597E+02 -.565E-05 -.153E+02 -.669E+02 -.894E-12 0.177E+02 0.708E+01 0.000E+00 -.240E+01 -.126E-03 -.971E-07 -.109E-03 0.133E+02 0.160E-05 -.796E+02 -.137E+02 0.469E-12 0.878E+02 0.458E+00 0.000E+00 -.814E+01 0.193E-03 0.463E-07 0.423E-03 -.133E+02 -.160E-05 0.796E+02 0.137E+02 -.587E-12 -.878E+02 -.458E+00 0.000E+00 0.814E+01 -.193E-03 -.463E-07 -.423E-03 ----------------------------------------------------------------------------------------------- -.188E-09 -.112E-09 0.242E-09 -.302E-13 0.444E-13 -.810E-12 -.142E-13 -.151E-13 -.178E-14 0.132E-10 0.829E-12 -.303E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39184 0.00000 3.91453 0.003313 0.000000 0.012995 5.50426 0.00000 5.42854 -0.003313 0.000000 -0.012995 2.97823 0.00000 8.71327 -0.001541 0.000000 0.005959 15.91786 0.00000 0.62979 0.001541 0.000000 -0.005959 22.86898 4.96617 7.84030 0.014733 -0.007443 0.001002 15.77470 4.96617 1.42214 -0.014733 -0.007443 -0.001002 5.90091 3.02306 1.46245 -0.014733 0.007443 -0.001002 12.99519 3.02306 7.88061 0.014733 0.007443 0.001002 9.44805 0.00000 4.67153 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.51115 3.99461 4.69169 0.000000 0.000000 0.000000 14.38494 3.99461 4.65137 0.000000 0.000000 0.000000 19.55963 4.00444 2.23695 0.020372 0.010464 0.041750 19.08405 4.00444 7.02548 -0.020372 0.010464 -0.041750 9.21026 3.98478 7.06579 -0.020372 -0.010464 -0.041750 9.68584 3.98478 2.27727 0.020372 -0.010464 0.041750 21.21218 5.27938 4.76644 0.024815 0.015755 0.006530 17.43151 5.27938 4.49599 -0.024815 0.015755 -0.006530 7.55771 2.70985 4.53630 -0.024815 -0.015755 -0.006530 11.33838 2.70985 4.80676 0.024815 -0.015755 0.006530 16.96522 2.73142 9.24344 -0.009959 -0.016276 -0.014119 21.67847 2.73142 0.01899 0.009959 -0.016276 0.014119 11.80467 5.25780 0.05931 0.009959 0.016276 0.014119 7.09142 5.25780 9.28376 -0.009959 0.016276 -0.014119 3.91115 0.00000 2.51257 -0.011264 0.000000 -0.001539 14.98494 0.00000 6.83050 0.011264 0.000000 0.001539 2.23242 0.00000 5.63771 0.007853 0.000000 0.018442 16.66368 0.00000 3.70535 -0.007853 0.000000 -0.018442 23.27261 6.19078 1.21819 -0.015849 0.005455 -0.003532 15.37108 6.19078 8.04425 0.015849 0.005455 0.003532 5.49728 1.79845 8.08456 0.015849 -0.005455 0.003532 13.39881 1.79845 1.25850 -0.015849 -0.005455 -0.003532 20.35112 3.85940 8.59713 0.043441 -0.011804 0.008752 18.29257 3.85940 0.66531 -0.043441 -0.011804 -0.008752 8.41877 4.12983 0.70562 -0.043441 0.011804 -0.008752 10.47732 4.12983 8.63744 0.043441 0.011804 0.008752 20.79996 4.15092 3.90251 0.011011 -0.030474 -0.022361 17.84373 4.15092 5.35993 -0.011011 -0.030474 0.022361 7.96993 3.83831 5.40024 -0.011011 0.030474 0.022361 10.92616 3.83831 3.94282 0.011011 0.030474 -0.022361 20.63481 5.12437 6.11454 -0.038690 -0.002871 0.016586 18.00888 5.12437 3.14790 0.038690 -0.002871 -0.016586 8.13508 2.86486 3.18821 0.038690 0.002871 -0.016586 10.76101 2.86486 6.15485 -0.038690 0.002871 0.016586 20.76524 6.57367 4.14292 0.051392 -0.030570 0.063658 17.87845 6.57367 5.11951 -0.051392 -0.030570 -0.063658 8.00465 1.41555 5.15983 -0.051392 0.030570 -0.063658 10.89144 1.41555 4.18324 0.051392 0.030570 0.063658 20.30439 1.44121 8.85969 0.044856 -0.006509 -0.053767 18.33930 1.44121 0.40275 -0.044856 -0.006509 0.053767 8.46550 6.54801 0.44306 -0.044856 0.006509 0.053767 10.43059 6.54801 8.90000 0.044856 0.006509 -0.053767 21.14469 2.91469 1.40021 0.047059 0.027109 0.023011 17.49899 2.91469 7.86223 -0.047059 0.027109 -0.023011 7.62520 5.07453 7.90254 -0.047059 -0.027109 -0.023011 11.27090 5.07453 1.44052 0.047059 -0.027109 0.023011 22.69969 5.35078 4.87188 -0.049293 0.028882 -0.029616 15.94399 5.35078 4.39056 0.049293 0.028882 0.029616 6.07020 2.63844 4.43087 0.049293 -0.028882 0.029616 12.82590 2.63844 4.91219 -0.049293 -0.028882 -0.029616 3.40237 2.68299 0.10729 -0.118686 -0.005001 0.006138 15.49373 2.68299 9.23577 0.118686 -0.005001 -0.006138 25.36752 5.30624 9.19546 0.118686 0.005001 -0.006138 13.27616 5.30624 0.06697 -0.118686 0.005001 0.006138 0.73557 0.00000 1.94882 -0.004964 0.000000 0.000431 18.16052 0.00000 7.39424 0.004964 0.000000 -0.000431 9.98002 0.00000 6.62706 -0.031602 0.000000 -0.047791 8.91607 0.00000 2.71600 0.031602 0.000000 0.047791 3.56793 2.74430 6.05559 0.028093 0.012196 0.015522 15.32817 2.74430 3.28747 -0.028093 0.012196 -0.015522 25.20196 5.24493 3.24716 -0.028093 -0.012196 -0.015522 13.44172 5.24493 6.01528 0.028093 -0.012196 0.015522 20.26913 5.80885 1.50764 -0.009210 0.000319 0.022944 18.37455 5.80885 7.75480 0.009210 0.000319 -0.022944 8.50076 2.18037 7.79511 0.009210 -0.000319 -0.022944 10.39534 2.18037 1.54795 -0.009210 -0.000319 0.022944 19.76743 2.23395 6.18421 -0.029839 0.027126 -0.004716 18.87625 2.23395 3.07823 0.029839 0.027126 0.004716 9.00246 5.75528 3.11854 0.029839 -0.027126 0.004716 9.89364 5.75528 6.22452 -0.029839 -0.027126 -0.004716 3.61947 2.99615 3.14909 -0.004730 0.031686 0.012533 15.27663 2.99615 6.19397 0.004730 0.031686 -0.012533 25.15042 4.99307 6.15365 0.004730 -0.031686 -0.012533 13.49326 4.99307 3.10878 -0.004730 -0.031686 0.012533 12.21132 0.00000 7.93958 -0.009770 0.000000 -0.022296 6.68477 0.00000 1.40348 0.009770 0.000000 0.022296 1.70487 0.00000 2.11073 0.049901 0.000000 -0.006603 17.19123 0.00000 7.23233 -0.049901 0.000000 0.006603 0.32499 0.00000 2.82924 -0.073481 0.000000 0.009657 18.57111 0.00000 6.51382 0.073481 0.000000 -0.009657 10.89057 0.00000 7.03825 0.019071 0.000000 0.027806 8.00553 0.00000 2.30482 -0.019071 0.000000 -0.027806 9.37676 0.00000 7.38827 0.003370 0.000000 0.008612 9.51933 0.00000 1.95479 -0.003370 0.000000 -0.008612 4.18510 2.43651 6.78807 0.024738 0.011338 0.000522 14.71100 2.43651 2.55499 -0.024738 0.011338 -0.000522 24.58479 5.55271 2.51468 -0.024738 -0.011338 -0.000522 14.05889 5.55271 6.74776 0.024738 -0.011338 0.000522 3.06374 1.93167 5.78969 -0.003732 -0.006003 0.003648 15.83235 1.93167 3.55337 0.003732 -0.006003 -0.003648 25.70615 6.05756 3.51306 0.003732 0.006003 -0.003648 12.93754 6.05756 5.74938 -0.003732 0.006003 0.003648 21.12703 5.72945 1.02912 0.021693 -0.001152 -0.006379 17.51666 5.72945 8.23331 -0.021693 -0.001152 0.006379 7.64286 2.25977 8.27362 -0.021693 0.001152 0.006379 11.25323 2.25977 1.06944 0.021693 0.001152 -0.006379 20.51957 6.25877 2.35124 -0.008918 -0.000495 0.030299 18.12412 6.25877 6.91119 0.008918 -0.000495 -0.030299 8.25032 1.73046 6.95151 0.008918 0.000495 -0.030299 10.64577 1.73046 2.39155 -0.008918 0.000495 0.030299 20.39970 2.24966 5.44178 -0.014155 0.009680 -0.020483 18.24398 2.24966 3.82066 0.014155 0.009680 0.020483 8.37019 5.73957 3.86097 0.014155 -0.009680 0.020483 10.52591 5.73957 5.48209 -0.014155 -0.009680 -0.020483 20.16860 1.69122 6.89963 0.011647 -0.013552 -0.001759 18.47509 1.69122 2.36281 -0.011647 -0.013552 0.001759 8.60129 6.29801 2.40312 -0.011647 0.013552 0.001759 10.29480 6.29801 6.93994 0.011647 0.013552 -0.001759 3.68290 2.01258 3.07208 0.009597 -0.046343 -0.005747 15.21320 2.01258 6.27098 -0.009597 -0.046343 0.005747 25.08699 5.97664 6.23067 -0.009597 0.046343 0.005747 13.55669 5.97664 3.03176 0.009597 0.046343 -0.005747 22.53120 3.22104 2.59344 -0.033278 -0.012221 0.003367 16.11249 3.22104 6.66900 0.033278 -0.012221 -0.003367 6.23869 4.76818 6.70931 0.033278 0.012221 -0.003367 12.65740 4.76818 2.63375 -0.033278 0.012221 0.003367 13.16012 0.00000 7.64863 0.050956 0.000000 -0.010225 5.73598 0.00000 1.69443 -0.050956 0.000000 0.010225 12.18174 0.00000 8.91977 0.029347 0.000000 0.040076 6.71435 0.00000 0.42329 -0.029347 0.000000 -0.040076 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1717386866 eV energy without entropy= -689.1717386866 energy(sigma->0) = -689.17173869 d Force = 0.2557625E-02[ 0.214E-02, 0.297E-02] d Energy = 0.2766846E-02-0.209E-03 d Force =-0.3149545E+01[-0.315E+01,-0.315E+01] d Ewald =-0.4226779E+01 0.108E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002767 1 .order -0.002749 -0.003185 -0.002313 (g-gl).g = 0.232E-01 g.g = 0.217E-01 gl.gl = 0.176E-01 g(Force) = 0.208E-01 g(Stress)= 0.898E-03 ortho =-0.314E-03 gamma = 1.31694 trial = 0.14933 opt step = 0.54573 (harmonic = 0.54573) maximal distance =0.00790483 next E = -689.174791 (d E = -0.00582) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5750672E-02 (-0.2370870E+00) number of electron 559.9999888 magnetization augmentation part 35.1199743 magnetization free energy = -0.676429831145E+03 energy without entropy= -0.676429831145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4170108E-02 (-0.5733001E-02) number of electron 559.9999888 magnetization augmentation part 35.1086053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9424 0.9424 free energy = -0.676434001253E+03 energy without entropy= -0.676434001253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5032772E-03 (-0.1331682E-03) number of electron 559.9999888 magnetization augmentation part 35.1080766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4350 1.0848 1.7851 free energy = -0.676433497976E+03 energy without entropy= -0.676433497976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1489282E-03 (-0.8811808E-04) number of electron 559.9999888 magnetization augmentation part 35.1100470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 2.1907 0.9741 0.9741 free energy = -0.676433349047E+03 energy without entropy= -0.676433349047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1407083E-05 (-0.1369636E-04) number of electron 559.9999888 magnetization augmentation part 35.1097517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 2.4511 1.1173 1.1173 0.8069 free energy = -0.676433347640E+03 energy without entropy= -0.676433347640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1777349E-05 (-0.2388069E-05) number of electron 559.9999888 magnetization augmentation part 35.1097517 magnetization free energy = -0.676433345863E+03 energy without entropy= -0.676433345863E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2347 2 -35.2347 3 -34.9303 4 -34.9303 5 -34.8100 6 -34.8100 7 -34.8100 8 -34.8100 9 -38.8760 10 -38.9906 11 -38.8355 12 -38.8355 13 -38.8281 14 -38.8281 15 -38.8281 16 -38.8281 17 -94.9901 18 -94.9901 19 -94.9901 20 -94.9901 21 -94.7049 22 -94.7049 23 -94.7049 24 -94.7049 25 -93.7402 26 -93.7402 27 -93.2075 28 -93.2075 29 -93.0635 30 -93.0635 31 -93.0635 32 -93.0635 33 -74.2798 34 -74.2798 35 -74.2798 36 -74.2798 37 -74.4996 38 -74.4996 39 -74.4996 40 -74.4996 41 -74.4628 42 -74.4628 43 -74.4628 44 -74.4628 45 -74.6813 46 -74.6813 47 -74.6813 48 -74.6813 49 -74.4400 50 -74.4400 51 -74.4400 52 -74.4400 53 -74.3518 54 -74.3518 55 -74.3518 56 -74.3518 57 -74.5786 58 -74.5786 59 -74.5786 60 -74.5786 61 -74.0644 62 -74.0644 63 -74.0644 64 -74.0644 65 -75.0163 66 -75.0163 67 -74.6487 68 -74.6487 69 -74.9201 70 -74.9201 71 -74.9201 72 -74.9201 73 -74.7460 74 -74.7460 75 -74.7460 76 -74.7460 77 -75.1915 78 -75.1915 79 -75.1915 80 -75.1915 81 -74.9638 82 -74.9638 83 -74.9638 84 -74.9638 85 -74.9327 86 -74.9327 87 -38.5412 88 -38.5412 89 -38.9137 90 -38.9137 91 -37.7901 92 -37.7901 93 -38.7552 94 -38.7552 95 -38.0693 96 -38.0693 97 -38.0693 98 -38.0693 99 -38.3835 100 -38.3835 101 -38.3835 102 -38.3835 103 -38.1926 104 -38.1925 105 -38.1926 106 -38.1925 107 -38.3469 108 -38.3468 109 -38.3469 110 -38.3468 111 -38.8958 112 -38.8957 113 -38.8958 114 -38.8957 115 -38.6831 116 -38.6831 117 -38.6831 118 -38.6831 119 -38.4437 120 -38.4437 121 -38.4437 122 -38.4437 123 -38.2743 124 -38.2743 125 -38.2743 126 -38.2743 127 -38.4260 128 -38.4260 129 -38.5588 130 -38.5588 E-fermi : -0.0271 XC(G=0): -8.6753 alpha+bet : -7.9248 Fermi energy: -0.0271021022 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9601 2.00000 2 -27.9601 2.00000 3 -27.6719 2.00000 4 -27.6718 2.00000 5 -27.5477 2.00000 6 -27.5477 2.00000 7 -27.5418 2.00000 8 -27.5417 2.00000 9 -23.4437 2.00000 10 -23.4341 2.00000 11 -23.3756 2.00000 12 -23.3723 2.00000 13 -23.1426 2.00000 14 -23.1370 2.00000 15 -23.0823 2.00000 16 -23.0774 2.00000 17 -19.9523 2.00000 18 -19.9107 2.00000 19 -19.9048 2.00000 20 -19.8592 2.00000 21 -19.7828 2.00000 22 -19.7602 2.00000 23 -19.7399 2.00000 24 -19.7386 2.00000 25 -19.6843 2.00000 26 -19.6598 2.00000 27 -19.6473 2.00000 28 -19.6462 2.00000 29 -19.5693 2.00000 30 -19.5603 2.00000 31 -19.5579 2.00000 32 -19.5498 2.00000 33 -19.5361 2.00000 34 -19.5303 2.00000 35 -19.4902 2.00000 36 -19.4825 2.00000 37 -19.2852 2.00000 38 -19.2422 2.00000 39 -19.1968 2.00000 40 -19.1951 2.00000 41 -19.1951 2.00000 42 -19.1852 2.00000 43 -19.1715 2.00000 44 -19.1663 2.00000 45 -19.1660 2.00000 46 -19.1518 2.00000 47 -19.1074 2.00000 48 -19.0882 2.00000 49 -19.0765 2.00000 50 -19.0458 2.00000 51 -18.9780 2.00000 52 -18.9418 2.00000 53 -18.9347 2.00000 54 -18.9225 2.00000 55 -18.8835 2.00000 56 -18.8748 2.00000 57 -18.8695 2.00000 58 -18.8637 2.00000 59 -18.8576 2.00000 60 -18.8442 2.00000 61 -18.8116 2.00000 62 -18.7848 2.00000 63 -13.4087 2.00000 64 -13.4071 2.00000 65 -12.8416 2.00000 66 -12.8350 2.00000 67 -12.7964 2.00000 68 -12.7926 2.00000 69 -12.7003 2.00000 70 -12.6976 2.00000 71 -11.4768 2.00000 72 -11.4767 2.00000 73 -11.4652 2.00000 74 -11.4628 2.00000 75 -11.4340 2.00000 76 -11.4340 2.00000 77 -11.2069 2.00000 78 -11.2038 2.00000 79 -11.1807 2.00000 80 -11.1764 2.00000 81 -11.1697 2.00000 82 -11.1696 2.00000 83 -11.1311 2.00000 84 -11.1219 2.00000 85 -11.1017 2.00000 86 -11.0953 2.00000 87 -11.0671 2.00000 88 -11.0643 2.00000 89 -11.0470 2.00000 90 -11.0417 2.00000 91 -11.0402 2.00000 92 -11.0390 2.00000 93 -11.0277 2.00000 94 -11.0258 2.00000 95 -9.4566 2.00000 96 -9.2798 2.00000 97 -9.2535 2.00000 98 -9.0781 2.00000 99 -9.0776 2.00000 100 -8.8343 2.00000 101 -8.8256 2.00000 102 -8.6734 2.00000 103 -8.0131 2.00000 104 -7.8426 2.00000 105 -7.8297 2.00000 106 -7.7040 2.00000 107 -7.6900 2.00000 108 -7.6668 2.00000 109 -7.6397 2.00000 110 -7.6073 2.00000 111 -7.5932 2.00000 112 -7.4981 2.00000 113 -7.4922 2.00000 114 -7.4454 2.00000 115 -7.4312 2.00000 116 -7.4271 2.00000 117 -7.3873 2.00000 118 -7.3448 2.00000 119 -7.3054 2.00000 120 -7.2847 2.00000 121 -7.2760 2.00000 122 -7.2111 2.00000 123 -7.1756 2.00000 124 -7.0613 2.00000 125 -7.0087 2.00000 126 -6.9782 2.00000 127 -6.9641 2.00000 128 -6.8680 2.00000 129 -6.7737 2.00000 130 -6.7451 2.00000 131 -6.6480 2.00000 132 -6.6443 2.00000 133 -6.6259 2.00000 134 -6.5855 2.00000 135 -6.5589 2.00000 136 -6.5019 2.00000 137 -6.3762 2.00000 138 -6.3606 2.00000 139 -6.3590 2.00000 140 -6.2362 2.00000 141 -6.2233 2.00000 142 -6.2055 2.00000 143 -6.0884 2.00000 144 -6.0802 2.00000 145 -5.9548 2.00000 146 -5.9541 2.00000 147 -5.7671 2.00000 148 -5.7254 2.00000 149 -5.3393 2.00000 150 -5.2976 2.00000 151 -5.1706 2.00000 152 -5.1466 2.00000 153 -4.9391 2.00000 154 -4.8638 2.00000 155 -4.8591 2.00000 156 -4.8359 2.00000 157 -4.7803 2.00000 158 -4.6635 2.00000 159 -4.5794 2.00000 160 -4.5685 2.00000 161 -4.5494 2.00000 162 -4.4674 2.00000 163 -4.4423 2.00000 164 -4.3925 2.00000 165 -4.3359 2.00000 166 -4.3006 2.00000 167 -4.1415 2.00000 168 -4.1280 2.00000 169 -3.8031 2.00000 170 -3.7521 2.00000 171 -3.7349 2.00000 172 -3.6743 2.00000 173 -3.6310 2.00000 174 -3.5943 2.00000 175 -3.5324 2.00000 176 -3.5023 2.00000 177 -3.4587 2.00000 178 -3.4523 2.00000 179 -3.4118 2.00000 180 -3.3564 2.00000 181 -3.2731 2.00000 182 -3.2648 2.00000 183 -3.2583 2.00000 184 -3.2422 2.00000 185 -3.1979 2.00000 186 -3.1799 2.00000 187 -3.1586 2.00000 188 -3.1294 2.00000 189 -3.1284 2.00000 190 -3.1001 2.00000 191 -3.0470 2.00000 192 -2.9934 2.00000 193 -2.9762 2.00000 194 -2.9611 2.00000 195 -2.9150 2.00000 196 -2.8532 2.00000 197 -2.8493 2.00000 198 -2.8269 2.00000 199 -2.8210 2.00000 200 -2.7494 2.00000 201 -2.7487 2.00000 202 -2.6732 2.00000 203 -2.5960 2.00000 204 -2.5827 2.00000 205 -2.5639 2.00000 206 -2.5463 2.00000 207 -2.5312 2.00000 208 -2.5002 2.00000 209 -2.4186 2.00000 210 -2.3994 2.00000 211 -2.3285 2.00000 212 -2.2807 2.00000 213 -2.2634 2.00000 214 -2.2377 2.00000 215 -2.2057 2.00000 216 -2.1856 2.00000 217 -2.1388 2.00000 218 -2.1383 2.00000 219 -2.0559 2.00000 220 -2.0126 2.00000 221 -1.9891 2.00000 222 -1.9683 2.00000 223 -1.9096 2.00000 224 -1.7873 2.00000 225 -1.7764 2.00000 226 -1.7693 2.00000 227 -1.7355 2.00000 228 -1.7093 2.00000 229 -1.5894 2.00000 230 -1.5812 2.00000 231 -1.5318 2.00000 232 -1.5308 2.00000 233 -1.4920 2.00000 234 -1.4860 2.00000 235 -1.3962 2.00000 236 -1.3792 2.00000 237 -1.3064 2.00000 238 -1.2728 2.00000 239 -1.2483 2.00000 240 -1.2007 2.00000 241 -1.1989 2.00000 242 -1.1723 2.00000 243 -1.1668 2.00000 244 -1.1627 2.00000 245 -1.1293 2.00000 246 -1.0829 2.00000 247 -1.0803 2.00000 248 -1.0507 2.00000 249 -1.0395 2.00000 250 -1.0262 2.00000 251 -1.0238 2.00000 252 -0.9741 2.00000 253 -0.9555 2.00000 254 -0.9500 2.00000 255 -0.9415 2.00000 256 -0.9092 2.00000 257 -0.9024 2.00000 258 -0.8785 2.00000 259 -0.8782 2.00000 260 -0.8741 2.00000 261 -0.8439 2.00000 262 -0.8301 2.00000 263 -0.8215 2.00000 264 -0.8163 2.00000 265 -0.8022 2.00000 266 -0.7887 2.00000 267 -0.7430 2.00000 268 -0.7332 2.00000 269 -0.7124 2.00000 270 -0.7058 2.00000 271 -0.6604 2.00000 272 -0.6457 2.00000 273 -0.6427 2.00000 274 -0.6298 2.00000 275 -0.5742 2.00000 276 -0.5644 2.00000 277 -0.5569 2.00000 278 -0.5483 2.00000 279 -0.3602 2.00000 280 -0.3474 2.00000 281 4.6620 0.00000 282 5.7897 0.00000 283 6.0015 0.00000 284 6.3246 0.00000 285 6.4261 0.00000 286 6.5993 0.00000 287 6.6446 0.00000 288 6.7160 0.00000 289 6.8637 0.00000 290 6.9404 0.00000 291 7.0611 0.00000 292 7.1101 0.00000 293 7.1494 0.00000 294 7.2133 0.00000 295 7.2973 0.00000 296 7.3201 0.00000 297 7.3707 0.00000 298 7.4504 0.00000 299 7.5880 0.00000 300 7.6565 0.00000 301 7.6802 0.00000 302 7.6998 0.00000 303 7.7543 0.00000 304 7.7712 0.00000 305 7.7831 0.00000 306 7.8159 0.00000 307 7.8468 0.00000 308 7.9095 0.00000 309 7.9313 0.00000 310 7.9943 0.00000 311 8.0230 0.00000 312 8.0523 0.00000 313 8.0829 0.00000 314 8.0948 0.00000 315 8.1485 0.00000 316 8.1624 0.00000 317 8.1798 0.00000 318 8.1889 0.00000 319 8.2347 0.00000 320 8.2623 0.00000 321 8.2649 0.00000 322 8.2733 0.00000 323 8.3447 0.00000 324 8.4248 0.00000 325 8.4345 0.00000 326 8.4443 0.00000 327 8.4942 0.00000 328 8.5080 0.00000 329 8.5406 0.00000 330 8.6201 0.00000 331 8.6668 0.00000 332 8.6747 0.00000 333 8.7049 0.00000 334 8.7122 0.00000 335 8.7202 0.00000 336 8.7797 0.00000 337 8.8022 0.00000 338 8.8059 0.00000 339 8.9160 0.00000 340 8.9296 0.00000 341 8.9565 0.00000 342 8.9901 0.00000 343 9.0108 0.00000 344 9.0215 0.00000 345 9.0332 0.00000 346 9.0397 0.00000 347 9.1305 0.00000 348 9.1538 0.00000 349 9.1878 0.00000 350 9.2067 0.00000 351 9.2453 0.00000 352 9.2943 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9601 2.00000 2 -27.9601 2.00000 3 -27.6719 2.00000 4 -27.6719 2.00000 5 -27.5477 2.00000 6 -27.5477 2.00000 7 -27.5418 2.00000 8 -27.5418 2.00000 9 -23.4429 2.00000 10 -23.4349 2.00000 11 -23.3764 2.00000 12 -23.3714 2.00000 13 -23.1431 2.00000 14 -23.1365 2.00000 15 -23.0817 2.00000 16 -23.0780 2.00000 17 -19.9521 2.00000 18 -19.9110 2.00000 19 -19.9040 2.00000 20 -19.8607 2.00000 21 -19.7801 2.00000 22 -19.7591 2.00000 23 -19.7421 2.00000 24 -19.7393 2.00000 25 -19.6845 2.00000 26 -19.6588 2.00000 27 -19.6483 2.00000 28 -19.6474 2.00000 29 -19.5707 2.00000 30 -19.5593 2.00000 31 -19.5577 2.00000 32 -19.5484 2.00000 33 -19.5345 2.00000 34 -19.5325 2.00000 35 -19.4862 2.00000 36 -19.4859 2.00000 37 -19.2828 2.00000 38 -19.2449 2.00000 39 -19.2003 2.00000 40 -19.1986 2.00000 41 -19.1903 2.00000 42 -19.1871 2.00000 43 -19.1712 2.00000 44 -19.1664 2.00000 45 -19.1642 2.00000 46 -19.1537 2.00000 47 -19.1020 2.00000 48 -19.0825 2.00000 49 -19.0777 2.00000 50 -19.0518 2.00000 51 -18.9775 2.00000 52 -18.9428 2.00000 53 -18.9343 2.00000 54 -18.9230 2.00000 55 -18.8841 2.00000 56 -18.8739 2.00000 57 -18.8692 2.00000 58 -18.8624 2.00000 59 -18.8580 2.00000 60 -18.8447 2.00000 61 -18.8119 2.00000 62 -18.7849 2.00000 63 -13.4079 2.00000 64 -13.4079 2.00000 65 -12.8388 2.00000 66 -12.8381 2.00000 67 -12.7947 2.00000 68 -12.7942 2.00000 69 -12.6990 2.00000 70 -12.6985 2.00000 71 -11.4770 2.00000 72 -11.4766 2.00000 73 -11.4644 2.00000 74 -11.4635 2.00000 75 -11.4341 2.00000 76 -11.4339 2.00000 77 -11.2055 2.00000 78 -11.2053 2.00000 79 -11.1799 2.00000 80 -11.1796 2.00000 81 -11.1689 2.00000 82 -11.1684 2.00000 83 -11.1270 2.00000 84 -11.1269 2.00000 85 -11.0979 2.00000 86 -11.0979 2.00000 87 -11.0657 2.00000 88 -11.0657 2.00000 89 -11.0449 2.00000 90 -11.0445 2.00000 91 -11.0396 2.00000 92 -11.0394 2.00000 93 -11.0267 2.00000 94 -11.0267 2.00000 95 -9.4451 2.00000 96 -9.3094 2.00000 97 -9.2390 2.00000 98 -9.1124 2.00000 99 -9.0148 2.00000 100 -8.8878 2.00000 101 -8.7920 2.00000 102 -8.6803 2.00000 103 -8.0012 2.00000 104 -7.8728 2.00000 105 -7.8312 2.00000 106 -7.6893 2.00000 107 -7.6812 2.00000 108 -7.6621 2.00000 109 -7.6323 2.00000 110 -7.6320 2.00000 111 -7.5564 2.00000 112 -7.5528 2.00000 113 -7.4582 2.00000 114 -7.4300 2.00000 115 -7.4209 2.00000 116 -7.4123 2.00000 117 -7.3864 2.00000 118 -7.3787 2.00000 119 -7.2995 2.00000 120 -7.2939 2.00000 121 -7.2624 2.00000 122 -7.2219 2.00000 123 -7.1479 2.00000 124 -7.0749 2.00000 125 -7.0113 2.00000 126 -7.0003 2.00000 127 -6.9682 2.00000 128 -6.9305 2.00000 129 -6.7346 2.00000 130 -6.7108 2.00000 131 -6.6851 2.00000 132 -6.6451 2.00000 133 -6.5930 2.00000 134 -6.5767 2.00000 135 -6.5435 2.00000 136 -6.5018 2.00000 137 -6.4196 2.00000 138 -6.3711 2.00000 139 -6.3300 2.00000 140 -6.2438 2.00000 141 -6.2226 2.00000 142 -6.2066 2.00000 143 -6.0839 2.00000 144 -6.0818 2.00000 145 -5.9625 2.00000 146 -5.9442 2.00000 147 -5.7580 2.00000 148 -5.7349 2.00000 149 -5.3271 2.00000 150 -5.3056 2.00000 151 -5.1926 2.00000 152 -5.1420 2.00000 153 -4.9108 2.00000 154 -4.8962 2.00000 155 -4.8492 2.00000 156 -4.7951 2.00000 157 -4.7598 2.00000 158 -4.7182 2.00000 159 -4.5747 2.00000 160 -4.5657 2.00000 161 -4.5108 2.00000 162 -4.4911 2.00000 163 -4.4280 2.00000 164 -4.4142 2.00000 165 -4.3256 2.00000 166 -4.3255 2.00000 167 -4.1510 2.00000 168 -4.1233 2.00000 169 -3.8146 2.00000 170 -3.7663 2.00000 171 -3.7134 2.00000 172 -3.6719 2.00000 173 -3.6198 2.00000 174 -3.5928 2.00000 175 -3.5591 2.00000 176 -3.5091 2.00000 177 -3.4712 2.00000 178 -3.4474 2.00000 179 -3.3980 2.00000 180 -3.3789 2.00000 181 -3.2711 2.00000 182 -3.2618 2.00000 183 -3.2428 2.00000 184 -3.2214 2.00000 185 -3.1780 2.00000 186 -3.1683 2.00000 187 -3.1669 2.00000 188 -3.1562 2.00000 189 -3.1218 2.00000 190 -3.0985 2.00000 191 -3.0516 2.00000 192 -2.9770 2.00000 193 -2.9737 2.00000 194 -2.9413 2.00000 195 -2.9200 2.00000 196 -2.8992 2.00000 197 -2.8704 2.00000 198 -2.8442 2.00000 199 -2.8024 2.00000 200 -2.7428 2.00000 201 -2.6978 2.00000 202 -2.6885 2.00000 203 -2.5923 2.00000 204 -2.5742 2.00000 205 -2.5573 2.00000 206 -2.5537 2.00000 207 -2.5206 2.00000 208 -2.5071 2.00000 209 -2.4293 2.00000 210 -2.3970 2.00000 211 -2.3114 2.00000 212 -2.3107 2.00000 213 -2.2357 2.00000 214 -2.2309 2.00000 215 -2.2047 2.00000 216 -2.1848 2.00000 217 -2.1455 2.00000 218 -2.1244 2.00000 219 -2.1141 2.00000 220 -2.0063 2.00000 221 -1.9915 2.00000 222 -1.9592 2.00000 223 -1.8919 2.00000 224 -1.7873 2.00000 225 -1.7864 2.00000 226 -1.7725 2.00000 227 -1.7325 2.00000 228 -1.7220 2.00000 229 -1.5841 2.00000 230 -1.5829 2.00000 231 -1.5252 2.00000 232 -1.5196 2.00000 233 -1.5046 2.00000 234 -1.4554 2.00000 235 -1.3987 2.00000 236 -1.3888 2.00000 237 -1.3128 2.00000 238 -1.2656 2.00000 239 -1.2642 2.00000 240 -1.1959 2.00000 241 -1.1947 2.00000 242 -1.1717 2.00000 243 -1.1655 2.00000 244 -1.1440 2.00000 245 -1.1291 2.00000 246 -1.0966 2.00000 247 -1.0862 2.00000 248 -1.0778 2.00000 249 -1.0317 2.00000 250 -1.0140 2.00000 251 -1.0039 2.00000 252 -0.9863 2.00000 253 -0.9798 2.00000 254 -0.9723 2.00000 255 -0.9218 2.00000 256 -0.9147 2.00000 257 -0.9019 2.00000 258 -0.8874 2.00000 259 -0.8779 2.00000 260 -0.8558 2.00000 261 -0.8527 2.00000 262 -0.8266 2.00000 263 -0.8038 2.00000 264 -0.7869 2.00000 265 -0.7804 2.00000 266 -0.7705 2.00000 267 -0.7643 2.00000 268 -0.7609 2.00000 269 -0.7181 2.00000 270 -0.7160 2.00000 271 -0.6873 2.00000 272 -0.6512 2.00000 273 -0.6499 2.00000 274 -0.6202 2.00000 275 -0.5807 2.00000 276 -0.5686 2.00000 277 -0.5592 2.00000 278 -0.5071 2.00000 279 -0.3679 2.00000 280 -0.3581 2.00000 281 5.0255 0.00000 282 5.1706 0.00000 283 6.1029 0.00000 284 6.2019 0.00000 285 6.4505 0.00000 286 6.6413 0.00000 287 6.6529 0.00000 288 6.7646 0.00000 289 6.9187 0.00000 290 7.0162 0.00000 291 7.1132 0.00000 292 7.1999 0.00000 293 7.2588 0.00000 294 7.3019 0.00000 295 7.3125 0.00000 296 7.3439 0.00000 297 7.3899 0.00000 298 7.5148 0.00000 299 7.5602 0.00000 300 7.5719 0.00000 301 7.6397 0.00000 302 7.6456 0.00000 303 7.7116 0.00000 304 7.7518 0.00000 305 7.7851 0.00000 306 7.7931 0.00000 307 7.8769 0.00000 308 7.9226 0.00000 309 7.9301 0.00000 310 7.9534 0.00000 311 7.9802 0.00000 312 8.0222 0.00000 313 8.0555 0.00000 314 8.0573 0.00000 315 8.0926 0.00000 316 8.1156 0.00000 317 8.1571 0.00000 318 8.2045 0.00000 319 8.2160 0.00000 320 8.2526 0.00000 321 8.3289 0.00000 322 8.3353 0.00000 323 8.3601 0.00000 324 8.4213 0.00000 325 8.4381 0.00000 326 8.4735 0.00000 327 8.4887 0.00000 328 8.4990 0.00000 329 8.5425 0.00000 330 8.5609 0.00000 331 8.5618 0.00000 332 8.6511 0.00000 333 8.6583 0.00000 334 8.7126 0.00000 335 8.7276 0.00000 336 8.7928 0.00000 337 8.7948 0.00000 338 8.8554 0.00000 339 8.8709 0.00000 340 8.9366 0.00000 341 8.9511 0.00000 342 8.9907 0.00000 343 8.9982 0.00000 344 9.0319 0.00000 345 9.0409 0.00000 346 9.0617 0.00000 347 9.1372 0.00000 348 9.1755 0.00000 349 9.1893 0.00000 350 9.2053 0.00000 351 9.2356 0.00000 352 9.2386 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9601 2.00000 2 -27.9601 2.00000 3 -27.6719 2.00000 4 -27.6718 2.00000 5 -27.5477 2.00000 6 -27.5477 2.00000 7 -27.5418 2.00000 8 -27.5417 2.00000 9 -23.4421 2.00000 10 -23.4357 2.00000 11 -23.3773 2.00000 12 -23.3706 2.00000 13 -23.1436 2.00000 14 -23.1359 2.00000 15 -23.0812 2.00000 16 -23.0786 2.00000 17 -19.9527 2.00000 18 -19.9103 2.00000 19 -19.9043 2.00000 20 -19.8600 2.00000 21 -19.7775 2.00000 22 -19.7600 2.00000 23 -19.7430 2.00000 24 -19.7411 2.00000 25 -19.6851 2.00000 26 -19.6575 2.00000 27 -19.6505 2.00000 28 -19.6471 2.00000 29 -19.5711 2.00000 30 -19.5601 2.00000 31 -19.5571 2.00000 32 -19.5454 2.00000 33 -19.5368 2.00000 34 -19.5322 2.00000 35 -19.4860 2.00000 36 -19.4860 2.00000 37 -19.2801 2.00000 38 -19.2471 2.00000 39 -19.2053 2.00000 40 -19.2014 2.00000 41 -19.1882 2.00000 42 -19.1854 2.00000 43 -19.1695 2.00000 44 -19.1689 2.00000 45 -19.1624 2.00000 46 -19.1554 2.00000 47 -19.0905 2.00000 48 -19.0860 2.00000 49 -19.0732 2.00000 50 -19.0604 2.00000 51 -18.9783 2.00000 52 -18.9427 2.00000 53 -18.9338 2.00000 54 -18.9236 2.00000 55 -18.8845 2.00000 56 -18.8727 2.00000 57 -18.8697 2.00000 58 -18.8614 2.00000 59 -18.8580 2.00000 60 -18.8452 2.00000 61 -18.8122 2.00000 62 -18.7849 2.00000 63 -13.4087 2.00000 64 -13.4071 2.00000 65 -12.8416 2.00000 66 -12.8353 2.00000 67 -12.7959 2.00000 68 -12.7927 2.00000 69 -12.7006 2.00000 70 -12.6970 2.00000 71 -11.4774 2.00000 72 -11.4764 2.00000 73 -11.4643 2.00000 74 -11.4636 2.00000 75 -11.4342 2.00000 76 -11.4339 2.00000 77 -11.2067 2.00000 78 -11.2039 2.00000 79 -11.1802 2.00000 80 -11.1774 2.00000 81 -11.1707 2.00000 82 -11.1691 2.00000 83 -11.1315 2.00000 84 -11.1213 2.00000 85 -11.1012 2.00000 86 -11.0963 2.00000 87 -11.0675 2.00000 88 -11.0639 2.00000 89 -11.0474 2.00000 90 -11.0410 2.00000 91 -11.0397 2.00000 92 -11.0397 2.00000 93 -11.0277 2.00000 94 -11.0259 2.00000 95 -9.4556 2.00000 96 -9.2748 2.00000 97 -9.2449 2.00000 98 -9.0926 2.00000 99 -9.0519 2.00000 100 -8.8705 2.00000 101 -8.8590 2.00000 102 -8.6252 2.00000 103 -8.0053 2.00000 104 -7.8574 2.00000 105 -7.8371 2.00000 106 -7.7186 2.00000 107 -7.6818 2.00000 108 -7.6605 2.00000 109 -7.6382 2.00000 110 -7.6181 2.00000 111 -7.6052 2.00000 112 -7.4684 2.00000 113 -7.4595 2.00000 114 -7.4384 2.00000 115 -7.4363 2.00000 116 -7.4195 2.00000 117 -7.3773 2.00000 118 -7.3526 2.00000 119 -7.2975 2.00000 120 -7.2769 2.00000 121 -7.2613 2.00000 122 -7.2584 2.00000 123 -7.1900 2.00000 124 -7.0766 2.00000 125 -7.0013 2.00000 126 -6.9791 2.00000 127 -6.9685 2.00000 128 -6.8829 2.00000 129 -6.8068 2.00000 130 -6.7541 2.00000 131 -6.6370 2.00000 132 -6.6231 2.00000 133 -6.6081 2.00000 134 -6.5592 2.00000 135 -6.5314 2.00000 136 -6.5151 2.00000 137 -6.4233 2.00000 138 -6.3693 2.00000 139 -6.3467 2.00000 140 -6.2347 2.00000 141 -6.2221 2.00000 142 -6.1998 2.00000 143 -6.0933 2.00000 144 -6.0758 2.00000 145 -5.9722 2.00000 146 -5.9317 2.00000 147 -5.7493 2.00000 148 -5.7449 2.00000 149 -5.3537 2.00000 150 -5.2563 2.00000 151 -5.2179 2.00000 152 -5.1374 2.00000 153 -4.9328 2.00000 154 -4.9017 2.00000 155 -4.8064 2.00000 156 -4.8011 2.00000 157 -4.7727 2.00000 158 -4.6746 2.00000 159 -4.6319 2.00000 160 -4.5562 2.00000 161 -4.4965 2.00000 162 -4.4855 2.00000 163 -4.4725 2.00000 164 -4.3690 2.00000 165 -4.3413 2.00000 166 -4.3310 2.00000 167 -4.1576 2.00000 168 -4.1180 2.00000 169 -3.8306 2.00000 170 -3.7425 2.00000 171 -3.7352 2.00000 172 -3.6659 2.00000 173 -3.6172 2.00000 174 -3.6145 2.00000 175 -3.5076 2.00000 176 -3.5044 2.00000 177 -3.5038 2.00000 178 -3.4105 2.00000 179 -3.4069 2.00000 180 -3.3984 2.00000 181 -3.3044 2.00000 182 -3.2615 2.00000 183 -3.2395 2.00000 184 -3.2250 2.00000 185 -3.1962 2.00000 186 -3.1637 2.00000 187 -3.1467 2.00000 188 -3.1426 2.00000 189 -3.1031 2.00000 190 -3.0976 2.00000 191 -3.0560 2.00000 192 -3.0027 2.00000 193 -2.9873 2.00000 194 -2.9355 2.00000 195 -2.9043 2.00000 196 -2.8818 2.00000 197 -2.8791 2.00000 198 -2.8240 2.00000 199 -2.7859 2.00000 200 -2.7430 2.00000 201 -2.7133 2.00000 202 -2.6638 2.00000 203 -2.5889 2.00000 204 -2.5843 2.00000 205 -2.5621 2.00000 206 -2.5526 2.00000 207 -2.5496 2.00000 208 -2.4900 2.00000 209 -2.4395 2.00000 210 -2.3946 2.00000 211 -2.3334 2.00000 212 -2.2823 2.00000 213 -2.2361 2.00000 214 -2.2200 2.00000 215 -2.2039 2.00000 216 -2.1906 2.00000 217 -2.1813 2.00000 218 -2.1214 2.00000 219 -2.0435 2.00000 220 -2.0215 2.00000 221 -1.9857 2.00000 222 -1.9709 2.00000 223 -1.9132 2.00000 224 -1.7949 2.00000 225 -1.7817 2.00000 226 -1.7697 2.00000 227 -1.7678 2.00000 228 -1.7099 2.00000 229 -1.5868 2.00000 230 -1.5696 2.00000 231 -1.5228 2.00000 232 -1.5141 2.00000 233 -1.5102 2.00000 234 -1.4494 2.00000 235 -1.3998 2.00000 236 -1.3832 2.00000 237 -1.3171 2.00000 238 -1.2630 2.00000 239 -1.2603 2.00000 240 -1.2309 2.00000 241 -1.2067 2.00000 242 -1.1811 2.00000 243 -1.1552 2.00000 244 -1.1532 2.00000 245 -1.1128 2.00000 246 -1.1104 2.00000 247 -1.0578 2.00000 248 -1.0530 2.00000 249 -1.0378 2.00000 250 -1.0282 2.00000 251 -1.0105 2.00000 252 -0.9894 2.00000 253 -0.9701 2.00000 254 -0.9418 2.00000 255 -0.9337 2.00000 256 -0.9009 2.00000 257 -0.9003 2.00000 258 -0.8854 2.00000 259 -0.8846 2.00000 260 -0.8744 2.00000 261 -0.8567 2.00000 262 -0.8457 2.00000 263 -0.8110 2.00000 264 -0.7983 2.00000 265 -0.7976 2.00000 266 -0.7687 2.00000 267 -0.7595 2.00000 268 -0.7200 2.00000 269 -0.7141 2.00000 270 -0.6986 2.00000 271 -0.6879 2.00000 272 -0.6687 2.00000 273 -0.6536 2.00000 274 -0.6191 2.00000 275 -0.5921 2.00000 276 -0.5697 2.00000 277 -0.5614 2.00000 278 -0.5052 2.00000 279 -0.3641 2.00000 280 -0.3526 2.00000 281 5.2174 0.00000 282 5.3956 0.00000 283 5.4303 0.00000 284 5.9986 0.00000 285 6.5832 0.00000 286 6.6510 0.00000 287 6.8738 0.00000 288 6.9249 0.00000 289 6.9817 0.00000 290 7.0879 0.00000 291 7.1349 0.00000 292 7.1443 0.00000 293 7.2864 0.00000 294 7.3455 0.00000 295 7.3527 0.00000 296 7.3798 0.00000 297 7.3881 0.00000 298 7.4238 0.00000 299 7.4457 0.00000 300 7.5441 0.00000 301 7.5980 0.00000 302 7.7165 0.00000 303 7.7590 0.00000 304 7.7797 0.00000 305 7.8063 0.00000 306 7.8503 0.00000 307 7.8734 0.00000 308 7.8912 0.00000 309 7.8966 0.00000 310 7.9570 0.00000 311 7.9950 0.00000 312 8.0010 0.00000 313 8.0448 0.00000 314 8.0511 0.00000 315 8.0863 0.00000 316 8.1225 0.00000 317 8.1341 0.00000 318 8.1636 0.00000 319 8.1755 0.00000 320 8.2524 0.00000 321 8.2606 0.00000 322 8.2913 0.00000 323 8.3786 0.00000 324 8.4344 0.00000 325 8.4346 0.00000 326 8.4778 0.00000 327 8.5040 0.00000 328 8.5292 0.00000 329 8.5464 0.00000 330 8.5736 0.00000 331 8.6423 0.00000 332 8.6917 0.00000 333 8.7325 0.00000 334 8.7370 0.00000 335 8.7474 0.00000 336 8.7537 0.00000 337 8.7803 0.00000 338 8.7891 0.00000 339 8.8116 0.00000 340 8.8543 0.00000 341 8.8915 0.00000 342 8.9415 0.00000 343 8.9423 0.00000 344 9.0041 0.00000 345 9.0501 0.00000 346 9.0601 0.00000 347 9.0762 0.00000 348 9.1407 0.00000 349 9.1643 0.00000 350 9.1712 0.00000 351 9.2367 0.00000 352 9.2431 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9601 2.00000 2 -27.9601 2.00000 3 -27.6719 2.00000 4 -27.6718 2.00000 5 -27.5477 2.00000 6 -27.5476 2.00000 7 -27.5419 2.00000 8 -27.5417 2.00000 9 -23.4434 2.00000 10 -23.4338 2.00000 11 -23.3753 2.00000 12 -23.3721 2.00000 13 -23.1429 2.00000 14 -23.1373 2.00000 15 -23.0824 2.00000 16 -23.0776 2.00000 17 -19.9606 2.00000 18 -19.9230 2.00000 19 -19.8982 2.00000 20 -19.8478 2.00000 21 -19.7747 2.00000 22 -19.7706 2.00000 23 -19.7356 2.00000 24 -19.7355 2.00000 25 -19.6784 2.00000 26 -19.6658 2.00000 27 -19.6461 2.00000 28 -19.6442 2.00000 29 -19.5836 2.00000 30 -19.5788 2.00000 31 -19.5495 2.00000 32 -19.5385 2.00000 33 -19.5373 2.00000 34 -19.5162 2.00000 35 -19.4898 2.00000 36 -19.4841 2.00000 37 -19.2787 2.00000 38 -19.2411 2.00000 39 -19.1966 2.00000 40 -19.1950 2.00000 41 -19.1939 2.00000 42 -19.1858 2.00000 43 -19.1695 2.00000 44 -19.1675 2.00000 45 -19.1628 2.00000 46 -19.1485 2.00000 47 -19.1045 2.00000 48 -19.0948 2.00000 49 -19.0772 2.00000 50 -19.0506 2.00000 51 -18.9761 2.00000 52 -18.9424 2.00000 53 -18.9375 2.00000 54 -18.9259 2.00000 55 -18.8840 2.00000 56 -18.8745 2.00000 57 -18.8686 2.00000 58 -18.8650 2.00000 59 -18.8615 2.00000 60 -18.8430 2.00000 61 -18.8115 2.00000 62 -18.7851 2.00000 63 -13.4112 2.00000 64 -13.4106 2.00000 65 -12.8429 2.00000 66 -12.8372 2.00000 67 -12.7867 2.00000 68 -12.7851 2.00000 69 -12.7009 2.00000 70 -12.6963 2.00000 71 -11.4779 2.00000 72 -11.4773 2.00000 73 -11.4652 2.00000 74 -11.4632 2.00000 75 -11.4383 2.00000 76 -11.4377 2.00000 77 -11.2063 2.00000 78 -11.2034 2.00000 79 -11.1813 2.00000 80 -11.1768 2.00000 81 -11.1695 2.00000 82 -11.1693 2.00000 83 -11.1326 2.00000 84 -11.1225 2.00000 85 -11.1015 2.00000 86 -11.0951 2.00000 87 -11.0674 2.00000 88 -11.0637 2.00000 89 -11.0462 2.00000 90 -11.0418 2.00000 91 -11.0406 2.00000 92 -11.0402 2.00000 93 -11.0281 2.00000 94 -11.0251 2.00000 95 -9.4139 2.00000 96 -9.2209 2.00000 97 -9.2092 2.00000 98 -9.1129 2.00000 99 -9.0243 2.00000 100 -8.9079 2.00000 101 -8.8954 2.00000 102 -8.7360 2.00000 103 -7.9688 2.00000 104 -7.8963 2.00000 105 -7.8927 2.00000 106 -7.6982 2.00000 107 -7.6948 2.00000 108 -7.6730 2.00000 109 -7.6319 2.00000 110 -7.6042 2.00000 111 -7.5831 2.00000 112 -7.5014 2.00000 113 -7.4876 2.00000 114 -7.4606 2.00000 115 -7.4325 2.00000 116 -7.4080 2.00000 117 -7.3765 2.00000 118 -7.3418 2.00000 119 -7.3161 2.00000 120 -7.2901 2.00000 121 -7.2634 2.00000 122 -7.1762 2.00000 123 -7.1671 2.00000 124 -7.0940 2.00000 125 -7.0550 2.00000 126 -6.9412 2.00000 127 -6.8954 2.00000 128 -6.8804 2.00000 129 -6.7485 2.00000 130 -6.7267 2.00000 131 -6.6954 2.00000 132 -6.6462 2.00000 133 -6.5732 2.00000 134 -6.5682 2.00000 135 -6.5367 2.00000 136 -6.4987 2.00000 137 -6.3861 2.00000 138 -6.3403 2.00000 139 -6.3011 2.00000 140 -6.2777 2.00000 141 -6.2691 2.00000 142 -6.1606 2.00000 143 -6.1405 2.00000 144 -6.1314 2.00000 145 -5.9581 2.00000 146 -5.9445 2.00000 147 -5.7592 2.00000 148 -5.7231 2.00000 149 -5.3479 2.00000 150 -5.2691 2.00000 151 -5.1511 2.00000 152 -5.1271 2.00000 153 -4.9723 2.00000 154 -4.8869 2.00000 155 -4.8161 2.00000 156 -4.8123 2.00000 157 -4.8005 2.00000 158 -4.6565 2.00000 159 -4.6071 2.00000 160 -4.5685 2.00000 161 -4.5385 2.00000 162 -4.5127 2.00000 163 -4.4488 2.00000 164 -4.3616 2.00000 165 -4.3148 2.00000 166 -4.2799 2.00000 167 -4.2268 2.00000 168 -4.2055 2.00000 169 -3.8084 2.00000 170 -3.7901 2.00000 171 -3.7628 2.00000 172 -3.6314 2.00000 173 -3.5939 2.00000 174 -3.5555 2.00000 175 -3.4765 2.00000 176 -3.4427 2.00000 177 -3.4061 2.00000 178 -3.3491 2.00000 179 -3.3478 2.00000 180 -3.3166 2.00000 181 -3.3163 2.00000 182 -3.2457 2.00000 183 -3.2211 2.00000 184 -3.2083 2.00000 185 -3.1759 2.00000 186 -3.1744 2.00000 187 -3.1537 2.00000 188 -3.1412 2.00000 189 -3.1118 2.00000 190 -3.0942 2.00000 191 -3.0744 2.00000 192 -3.0666 2.00000 193 -3.0193 2.00000 194 -2.9745 2.00000 195 -2.9425 2.00000 196 -2.9096 2.00000 197 -2.9079 2.00000 198 -2.8650 2.00000 199 -2.8052 2.00000 200 -2.7888 2.00000 201 -2.7264 2.00000 202 -2.6551 2.00000 203 -2.6363 2.00000 204 -2.6159 2.00000 205 -2.6158 2.00000 206 -2.6077 2.00000 207 -2.5503 2.00000 208 -2.5322 2.00000 209 -2.4185 2.00000 210 -2.4034 2.00000 211 -2.3095 2.00000 212 -2.2643 2.00000 213 -2.2464 2.00000 214 -2.2234 2.00000 215 -2.1939 2.00000 216 -2.1934 2.00000 217 -2.1407 2.00000 218 -2.0402 2.00000 219 -2.0168 2.00000 220 -1.9877 2.00000 221 -1.9576 2.00000 222 -1.9566 2.00000 223 -1.8814 2.00000 224 -1.7990 2.00000 225 -1.7713 2.00000 226 -1.7700 2.00000 227 -1.7470 2.00000 228 -1.7420 2.00000 229 -1.5584 2.00000 230 -1.5572 2.00000 231 -1.5228 2.00000 232 -1.5209 2.00000 233 -1.5081 2.00000 234 -1.4711 2.00000 235 -1.4215 2.00000 236 -1.4012 2.00000 237 -1.3081 2.00000 238 -1.2938 2.00000 239 -1.2628 2.00000 240 -1.2028 2.00000 241 -1.1793 2.00000 242 -1.1636 2.00000 243 -1.1589 2.00000 244 -1.1516 2.00000 245 -1.1335 2.00000 246 -1.0994 2.00000 247 -1.0694 2.00000 248 -1.0478 2.00000 249 -1.0381 2.00000 250 -1.0311 2.00000 251 -0.9927 2.00000 252 -0.9650 2.00000 253 -0.9535 2.00000 254 -0.9506 2.00000 255 -0.9388 2.00000 256 -0.9159 2.00000 257 -0.9023 2.00000 258 -0.8996 2.00000 259 -0.8825 2.00000 260 -0.8807 2.00000 261 -0.8668 2.00000 262 -0.8518 2.00000 263 -0.8269 2.00000 264 -0.8226 2.00000 265 -0.8007 2.00000 266 -0.7862 2.00000 267 -0.7543 2.00000 268 -0.7527 2.00000 269 -0.7319 2.00000 270 -0.7165 2.00000 271 -0.7066 2.00000 272 -0.6577 2.00000 273 -0.6525 2.00000 274 -0.6387 2.00000 275 -0.5822 2.00000 276 -0.5760 2.00000 277 -0.5573 2.00000 278 -0.5528 2.00000 279 -0.3638 2.00000 280 -0.3390 2.00000 281 5.2525 0.00000 282 5.4467 0.00000 283 6.2313 0.00000 284 6.2463 0.00000 285 6.3423 0.00000 286 6.4380 0.00000 287 6.6243 0.00000 288 6.7904 0.00000 289 6.8065 0.00000 290 6.8749 0.00000 291 7.0177 0.00000 292 7.0728 0.00000 293 7.1115 0.00000 294 7.1487 0.00000 295 7.2783 0.00000 296 7.3111 0.00000 297 7.3173 0.00000 298 7.3400 0.00000 299 7.3833 0.00000 300 7.6105 0.00000 301 7.6139 0.00000 302 7.6243 0.00000 303 7.7273 0.00000 304 7.7689 0.00000 305 7.7762 0.00000 306 7.8340 0.00000 307 7.8805 0.00000 308 7.9471 0.00000 309 7.9586 0.00000 310 8.0475 0.00000 311 8.0525 0.00000 312 8.0541 0.00000 313 8.0630 0.00000 314 8.0847 0.00000 315 8.1136 0.00000 316 8.1876 0.00000 317 8.2352 0.00000 318 8.2372 0.00000 319 8.2559 0.00000 320 8.2998 0.00000 321 8.3419 0.00000 322 8.3971 0.00000 323 8.4222 0.00000 324 8.4338 0.00000 325 8.4737 0.00000 326 8.4987 0.00000 327 8.5476 0.00000 328 8.5911 0.00000 329 8.5969 0.00000 330 8.5998 0.00000 331 8.6142 0.00000 332 8.7601 0.00000 333 8.7894 0.00000 334 8.7909 0.00000 335 8.7933 0.00000 336 8.7936 0.00000 337 8.8436 0.00000 338 8.8778 0.00000 339 8.8951 0.00000 340 8.9000 0.00000 341 8.9221 0.00000 342 8.9559 0.00000 343 8.9694 0.00000 344 8.9776 0.00000 345 9.0872 0.00000 346 9.0983 0.00000 347 9.1063 0.00000 348 9.1236 0.00000 349 9.1306 0.00000 350 9.1320 0.00000 351 9.2355 0.00000 352 9.2685 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9601 2.00000 2 -27.9601 2.00000 3 -27.6719 2.00000 4 -27.6719 2.00000 5 -27.5477 2.00000 6 -27.5477 2.00000 7 -27.5418 2.00000 8 -27.5418 2.00000 9 -23.4426 2.00000 10 -23.4346 2.00000 11 -23.3763 2.00000 12 -23.3713 2.00000 13 -23.1435 2.00000 14 -23.1368 2.00000 15 -23.0819 2.00000 16 -23.0782 2.00000 17 -19.9604 2.00000 18 -19.9235 2.00000 19 -19.8982 2.00000 20 -19.8485 2.00000 21 -19.7721 2.00000 22 -19.7691 2.00000 23 -19.7383 2.00000 24 -19.7378 2.00000 25 -19.6756 2.00000 26 -19.6661 2.00000 27 -19.6474 2.00000 28 -19.6464 2.00000 29 -19.5811 2.00000 30 -19.5804 2.00000 31 -19.5510 2.00000 32 -19.5386 2.00000 33 -19.5343 2.00000 34 -19.5196 2.00000 35 -19.4871 2.00000 36 -19.4853 2.00000 37 -19.2759 2.00000 38 -19.2441 2.00000 39 -19.2004 2.00000 40 -19.1966 2.00000 41 -19.1901 2.00000 42 -19.1869 2.00000 43 -19.1699 2.00000 44 -19.1685 2.00000 45 -19.1631 2.00000 46 -19.1492 2.00000 47 -19.1006 2.00000 48 -19.0831 2.00000 49 -19.0821 2.00000 50 -19.0569 2.00000 51 -18.9774 2.00000 52 -18.9416 2.00000 53 -18.9374 2.00000 54 -18.9263 2.00000 55 -18.8847 2.00000 56 -18.8737 2.00000 57 -18.8687 2.00000 58 -18.8650 2.00000 59 -18.8604 2.00000 60 -18.8439 2.00000 61 -18.8117 2.00000 62 -18.7852 2.00000 63 -13.4111 2.00000 64 -13.4108 2.00000 65 -12.8403 2.00000 66 -12.8401 2.00000 67 -12.7861 2.00000 68 -12.7856 2.00000 69 -12.6985 2.00000 70 -12.6984 2.00000 71 -11.4779 2.00000 72 -11.4775 2.00000 73 -11.4646 2.00000 74 -11.4638 2.00000 75 -11.4381 2.00000 76 -11.4378 2.00000 77 -11.2050 2.00000 78 -11.2049 2.00000 79 -11.1803 2.00000 80 -11.1798 2.00000 81 -11.1689 2.00000 82 -11.1683 2.00000 83 -11.1281 2.00000 84 -11.1280 2.00000 85 -11.0979 2.00000 86 -11.0978 2.00000 87 -11.0655 2.00000 88 -11.0654 2.00000 89 -11.0443 2.00000 90 -11.0441 2.00000 91 -11.0405 2.00000 92 -11.0404 2.00000 93 -11.0265 2.00000 94 -11.0264 2.00000 95 -9.4138 2.00000 96 -9.2204 2.00000 97 -9.2076 2.00000 98 -9.1058 2.00000 99 -9.0267 2.00000 100 -8.9173 2.00000 101 -8.8973 2.00000 102 -8.7314 2.00000 103 -7.9676 2.00000 104 -7.8995 2.00000 105 -7.8905 2.00000 106 -7.7031 2.00000 107 -7.7026 2.00000 108 -7.6479 2.00000 109 -7.6360 2.00000 110 -7.6039 2.00000 111 -7.5736 2.00000 112 -7.5616 2.00000 113 -7.4968 2.00000 114 -7.4287 2.00000 115 -7.4044 2.00000 116 -7.3868 2.00000 117 -7.3742 2.00000 118 -7.3702 2.00000 119 -7.3023 2.00000 120 -7.2860 2.00000 121 -7.2622 2.00000 122 -7.1895 2.00000 123 -7.1732 2.00000 124 -7.0917 2.00000 125 -7.0641 2.00000 126 -6.9344 2.00000 127 -6.8894 2.00000 128 -6.8815 2.00000 129 -6.7553 2.00000 130 -6.7262 2.00000 131 -6.6977 2.00000 132 -6.6712 2.00000 133 -6.5717 2.00000 134 -6.5487 2.00000 135 -6.5296 2.00000 136 -6.5271 2.00000 137 -6.3685 2.00000 138 -6.3066 2.00000 139 -6.3028 2.00000 140 -6.2995 2.00000 141 -6.2649 2.00000 142 -6.1550 2.00000 143 -6.1470 2.00000 144 -6.1410 2.00000 145 -5.9562 2.00000 146 -5.9447 2.00000 147 -5.7495 2.00000 148 -5.7337 2.00000 149 -5.3224 2.00000 150 -5.2801 2.00000 151 -5.1548 2.00000 152 -5.1488 2.00000 153 -4.9306 2.00000 154 -4.9248 2.00000 155 -4.8334 2.00000 156 -4.8007 2.00000 157 -4.7432 2.00000 158 -4.7207 2.00000 159 -4.5707 2.00000 160 -4.5506 2.00000 161 -4.5495 2.00000 162 -4.5242 2.00000 163 -4.4215 2.00000 164 -4.4115 2.00000 165 -4.3129 2.00000 166 -4.2870 2.00000 167 -4.2313 2.00000 168 -4.2009 2.00000 169 -3.8162 2.00000 170 -3.7929 2.00000 171 -3.7518 2.00000 172 -3.6144 2.00000 173 -3.5848 2.00000 174 -3.5778 2.00000 175 -3.4884 2.00000 176 -3.4271 2.00000 177 -3.3853 2.00000 178 -3.3502 2.00000 179 -3.3429 2.00000 180 -3.3419 2.00000 181 -3.3254 2.00000 182 -3.2317 2.00000 183 -3.2205 2.00000 184 -3.2192 2.00000 185 -3.1890 2.00000 186 -3.1701 2.00000 187 -3.1600 2.00000 188 -3.1210 2.00000 189 -3.1106 2.00000 190 -3.0922 2.00000 191 -3.0766 2.00000 192 -3.0452 2.00000 193 -3.0349 2.00000 194 -2.9524 2.00000 195 -2.9356 2.00000 196 -2.9201 2.00000 197 -2.8909 2.00000 198 -2.8516 2.00000 199 -2.7933 2.00000 200 -2.7892 2.00000 201 -2.7273 2.00000 202 -2.7211 2.00000 203 -2.6405 2.00000 204 -2.6330 2.00000 205 -2.6073 2.00000 206 -2.5824 2.00000 207 -2.5540 2.00000 208 -2.5446 2.00000 209 -2.4090 2.00000 210 -2.3795 2.00000 211 -2.2958 2.00000 212 -2.2741 2.00000 213 -2.2440 2.00000 214 -2.2386 2.00000 215 -2.1901 2.00000 216 -2.1721 2.00000 217 -2.1640 2.00000 218 -2.0537 2.00000 219 -2.0291 2.00000 220 -1.9759 2.00000 221 -1.9693 2.00000 222 -1.9372 2.00000 223 -1.8886 2.00000 224 -1.7960 2.00000 225 -1.7798 2.00000 226 -1.7686 2.00000 227 -1.7594 2.00000 228 -1.7498 2.00000 229 -1.5604 2.00000 230 -1.5516 2.00000 231 -1.5302 2.00000 232 -1.5148 2.00000 233 -1.4830 2.00000 234 -1.4716 2.00000 235 -1.4253 2.00000 236 -1.3930 2.00000 237 -1.3124 2.00000 238 -1.3038 2.00000 239 -1.2593 2.00000 240 -1.2014 2.00000 241 -1.1789 2.00000 242 -1.1679 2.00000 243 -1.1562 2.00000 244 -1.1554 2.00000 245 -1.1199 2.00000 246 -1.1083 2.00000 247 -1.0828 2.00000 248 -1.0408 2.00000 249 -1.0318 2.00000 250 -1.0051 2.00000 251 -1.0045 2.00000 252 -0.9853 2.00000 253 -0.9727 2.00000 254 -0.9631 2.00000 255 -0.9495 2.00000 256 -0.9193 2.00000 257 -0.8932 2.00000 258 -0.8819 2.00000 259 -0.8744 2.00000 260 -0.8676 2.00000 261 -0.8504 2.00000 262 -0.8264 2.00000 263 -0.8149 2.00000 264 -0.8074 2.00000 265 -0.8011 2.00000 266 -0.7895 2.00000 267 -0.7821 2.00000 268 -0.7788 2.00000 269 -0.7225 2.00000 270 -0.7161 2.00000 271 -0.6964 2.00000 272 -0.6838 2.00000 273 -0.6472 2.00000 274 -0.6431 2.00000 275 -0.6136 2.00000 276 -0.5785 2.00000 277 -0.5675 2.00000 278 -0.5017 2.00000 279 -0.3637 2.00000 280 -0.3558 2.00000 281 5.4250 0.00000 282 5.6730 0.00000 283 5.8089 0.00000 284 5.8847 0.00000 285 6.4090 0.00000 286 6.4835 0.00000 287 6.6168 0.00000 288 6.7719 0.00000 289 6.7804 0.00000 290 6.9096 0.00000 291 7.0858 0.00000 292 7.0974 0.00000 293 7.1966 0.00000 294 7.2615 0.00000 295 7.3156 0.00000 296 7.3366 0.00000 297 7.3735 0.00000 298 7.4627 0.00000 299 7.5201 0.00000 300 7.5267 0.00000 301 7.5906 0.00000 302 7.6271 0.00000 303 7.6435 0.00000 304 7.7853 0.00000 305 7.8349 0.00000 306 7.8387 0.00000 307 7.9126 0.00000 308 7.9132 0.00000 309 7.9249 0.00000 310 7.9584 0.00000 311 8.0387 0.00000 312 8.0507 0.00000 313 8.0573 0.00000 314 8.1097 0.00000 315 8.1320 0.00000 316 8.1819 0.00000 317 8.2100 0.00000 318 8.2207 0.00000 319 8.2514 0.00000 320 8.2621 0.00000 321 8.3706 0.00000 322 8.3845 0.00000 323 8.3973 0.00000 324 8.4435 0.00000 325 8.4778 0.00000 326 8.4935 0.00000 327 8.5170 0.00000 328 8.5324 0.00000 329 8.5656 0.00000 330 8.5779 0.00000 331 8.6434 0.00000 332 8.6603 0.00000 333 8.6629 0.00000 334 8.7406 0.00000 335 8.7941 0.00000 336 8.8062 0.00000 337 8.8095 0.00000 338 8.8183 0.00000 339 8.8582 0.00000 340 8.9144 0.00000 341 8.9323 0.00000 342 9.0199 0.00000 343 9.0620 0.00000 344 9.0628 0.00000 345 9.0972 0.00000 346 9.1270 0.00000 347 9.1476 0.00000 348 9.1673 0.00000 349 9.1693 0.00000 350 9.1869 0.00000 351 9.2050 0.00000 352 9.2873 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9601 2.00000 2 -27.9601 2.00000 3 -27.6719 2.00000 4 -27.6718 2.00000 5 -27.5477 2.00000 6 -27.5477 2.00000 7 -27.5419 2.00000 8 -27.5417 2.00000 9 -23.4418 2.00000 10 -23.4354 2.00000 11 -23.3772 2.00000 12 -23.3704 2.00000 13 -23.1440 2.00000 14 -23.1363 2.00000 15 -23.0814 2.00000 16 -23.0787 2.00000 17 -19.9608 2.00000 18 -19.9229 2.00000 19 -19.8988 2.00000 20 -19.8471 2.00000 21 -19.7705 2.00000 22 -19.7696 2.00000 23 -19.7430 2.00000 24 -19.7372 2.00000 25 -19.6715 2.00000 26 -19.6662 2.00000 27 -19.6481 2.00000 28 -19.6477 2.00000 29 -19.5811 2.00000 30 -19.5807 2.00000 31 -19.5524 2.00000 32 -19.5348 2.00000 33 -19.5338 2.00000 34 -19.5237 2.00000 35 -19.4876 2.00000 36 -19.4835 2.00000 37 -19.2727 2.00000 38 -19.2462 2.00000 39 -19.2055 2.00000 40 -19.1990 2.00000 41 -19.1876 2.00000 42 -19.1854 2.00000 43 -19.1706 2.00000 44 -19.1672 2.00000 45 -19.1650 2.00000 46 -19.1499 2.00000 47 -19.0889 2.00000 48 -19.0847 2.00000 49 -19.0807 2.00000 50 -19.0634 2.00000 51 -18.9771 2.00000 52 -18.9423 2.00000 53 -18.9375 2.00000 54 -18.9269 2.00000 55 -18.8854 2.00000 56 -18.8725 2.00000 57 -18.8693 2.00000 58 -18.8651 2.00000 59 -18.8587 2.00000 60 -18.8447 2.00000 61 -18.8120 2.00000 62 -18.7852 2.00000 63 -13.4115 2.00000 64 -13.4103 2.00000 65 -12.8426 2.00000 66 -12.8376 2.00000 67 -12.7873 2.00000 68 -12.7842 2.00000 69 -12.7008 2.00000 70 -12.6961 2.00000 71 -11.4779 2.00000 72 -11.4777 2.00000 73 -11.4660 2.00000 74 -11.4624 2.00000 75 -11.4381 2.00000 76 -11.4379 2.00000 77 -11.2063 2.00000 78 -11.2035 2.00000 79 -11.1809 2.00000 80 -11.1777 2.00000 81 -11.1703 2.00000 82 -11.1691 2.00000 83 -11.1332 2.00000 84 -11.1218 2.00000 85 -11.1011 2.00000 86 -11.0961 2.00000 87 -11.0678 2.00000 88 -11.0632 2.00000 89 -11.0464 2.00000 90 -11.0413 2.00000 91 -11.0412 2.00000 92 -11.0399 2.00000 93 -11.0282 2.00000 94 -11.0249 2.00000 95 -9.4136 2.00000 96 -9.2191 2.00000 97 -9.2055 2.00000 98 -9.0977 2.00000 99 -9.0330 2.00000 100 -8.9193 2.00000 101 -8.9050 2.00000 102 -8.7263 2.00000 103 -7.9693 2.00000 104 -7.8983 2.00000 105 -7.8891 2.00000 106 -7.7177 2.00000 107 -7.6884 2.00000 108 -7.6550 2.00000 109 -7.6361 2.00000 110 -7.6120 2.00000 111 -7.5964 2.00000 112 -7.5012 2.00000 113 -7.4967 2.00000 114 -7.4528 2.00000 115 -7.4253 2.00000 116 -7.3891 2.00000 117 -7.3673 2.00000 118 -7.3223 2.00000 119 -7.3084 2.00000 120 -7.2785 2.00000 121 -7.2739 2.00000 122 -7.2153 2.00000 123 -7.1702 2.00000 124 -7.1051 2.00000 125 -7.0514 2.00000 126 -6.9257 2.00000 127 -6.8854 2.00000 128 -6.8645 2.00000 129 -6.7663 2.00000 130 -6.7572 2.00000 131 -6.6886 2.00000 132 -6.6273 2.00000 133 -6.6119 2.00000 134 -6.6094 2.00000 135 -6.5174 2.00000 136 -6.4910 2.00000 137 -6.3430 2.00000 138 -6.3063 2.00000 139 -6.3046 2.00000 140 -6.3015 2.00000 141 -6.2639 2.00000 142 -6.1794 2.00000 143 -6.1410 2.00000 144 -6.1296 2.00000 145 -5.9703 2.00000 146 -5.9277 2.00000 147 -5.7459 2.00000 148 -5.7429 2.00000 149 -5.3335 2.00000 150 -5.2222 2.00000 151 -5.1962 2.00000 152 -5.1452 2.00000 153 -4.9478 2.00000 154 -4.9184 2.00000 155 -4.8372 2.00000 156 -4.7960 2.00000 157 -4.7871 2.00000 158 -4.6540 2.00000 159 -4.5867 2.00000 160 -4.5410 2.00000 161 -4.5387 2.00000 162 -4.5338 2.00000 163 -4.4591 2.00000 164 -4.4007 2.00000 165 -4.3080 2.00000 166 -4.2945 2.00000 167 -4.2281 2.00000 168 -4.2066 2.00000 169 -3.8093 2.00000 170 -3.7923 2.00000 171 -3.7659 2.00000 172 -3.6090 2.00000 173 -3.6071 2.00000 174 -3.5454 2.00000 175 -3.4700 2.00000 176 -3.4132 2.00000 177 -3.3777 2.00000 178 -3.3755 2.00000 179 -3.3493 2.00000 180 -3.3360 2.00000 181 -3.3081 2.00000 182 -3.2686 2.00000 183 -3.2347 2.00000 184 -3.2028 2.00000 185 -3.1649 2.00000 186 -3.1612 2.00000 187 -3.1588 2.00000 188 -3.1379 2.00000 189 -3.0965 2.00000 190 -3.0858 2.00000 191 -3.0737 2.00000 192 -3.0493 2.00000 193 -3.0253 2.00000 194 -2.9714 2.00000 195 -2.9505 2.00000 196 -2.9473 2.00000 197 -2.8911 2.00000 198 -2.8242 2.00000 199 -2.8092 2.00000 200 -2.7767 2.00000 201 -2.7184 2.00000 202 -2.7072 2.00000 203 -2.6403 2.00000 204 -2.6329 2.00000 205 -2.6159 2.00000 206 -2.5651 2.00000 207 -2.5511 2.00000 208 -2.5396 2.00000 209 -2.4475 2.00000 210 -2.3661 2.00000 211 -2.2851 2.00000 212 -2.2763 2.00000 213 -2.2450 2.00000 214 -2.2415 2.00000 215 -2.1917 2.00000 216 -2.1671 2.00000 217 -2.1642 2.00000 218 -2.0644 2.00000 219 -2.0133 2.00000 220 -1.9837 2.00000 221 -1.9732 2.00000 222 -1.9481 2.00000 223 -1.8913 2.00000 224 -1.7909 2.00000 225 -1.7907 2.00000 226 -1.7730 2.00000 227 -1.7727 2.00000 228 -1.7469 2.00000 229 -1.5524 2.00000 230 -1.5500 2.00000 231 -1.5332 2.00000 232 -1.5126 2.00000 233 -1.4714 2.00000 234 -1.4686 2.00000 235 -1.4165 2.00000 236 -1.3906 2.00000 237 -1.3126 2.00000 238 -1.2936 2.00000 239 -1.2485 2.00000 240 -1.2348 2.00000 241 -1.1974 2.00000 242 -1.1916 2.00000 243 -1.1606 2.00000 244 -1.1537 2.00000 245 -1.1314 2.00000 246 -1.1212 2.00000 247 -1.0571 2.00000 248 -1.0555 2.00000 249 -1.0212 2.00000 250 -1.0023 2.00000 251 -0.9988 2.00000 252 -0.9711 2.00000 253 -0.9545 2.00000 254 -0.9253 2.00000 255 -0.9244 2.00000 256 -0.9120 2.00000 257 -0.9048 2.00000 258 -0.9034 2.00000 259 -0.8830 2.00000 260 -0.8611 2.00000 261 -0.8607 2.00000 262 -0.8401 2.00000 263 -0.8348 2.00000 264 -0.8120 2.00000 265 -0.8075 2.00000 266 -0.7939 2.00000 267 -0.7607 2.00000 268 -0.7509 2.00000 269 -0.7255 2.00000 270 -0.7223 2.00000 271 -0.6990 2.00000 272 -0.6637 2.00000 273 -0.6519 2.00000 274 -0.6459 2.00000 275 -0.6356 2.00000 276 -0.6019 2.00000 277 -0.5579 2.00000 278 -0.4994 2.00000 279 -0.3574 2.00000 280 -0.3529 2.00000 281 5.5181 0.00000 282 5.6962 0.00000 283 5.9463 0.00000 284 5.9999 0.00000 285 6.0702 0.00000 286 6.2117 0.00000 287 6.3959 0.00000 288 6.6994 0.00000 289 6.9980 0.00000 290 7.0175 0.00000 291 7.1853 0.00000 292 7.2107 0.00000 293 7.2328 0.00000 294 7.3123 0.00000 295 7.3371 0.00000 296 7.3802 0.00000 297 7.3900 0.00000 298 7.4053 0.00000 299 7.4571 0.00000 300 7.5812 0.00000 301 7.5982 0.00000 302 7.6683 0.00000 303 7.7669 0.00000 304 7.7817 0.00000 305 7.7884 0.00000 306 7.8541 0.00000 307 7.8717 0.00000 308 7.8967 0.00000 309 7.9413 0.00000 310 7.9919 0.00000 311 8.0100 0.00000 312 8.0729 0.00000 313 8.0765 0.00000 314 8.1280 0.00000 315 8.1393 0.00000 316 8.1439 0.00000 317 8.1722 0.00000 318 8.2471 0.00000 319 8.2556 0.00000 320 8.2635 0.00000 321 8.3097 0.00000 322 8.3455 0.00000 323 8.3870 0.00000 324 8.4065 0.00000 325 8.4146 0.00000 326 8.4448 0.00000 327 8.4714 0.00000 328 8.5635 0.00000 329 8.5679 0.00000 330 8.5804 0.00000 331 8.6145 0.00000 332 8.6412 0.00000 333 8.7162 0.00000 334 8.7599 0.00000 335 8.7906 0.00000 336 8.7967 0.00000 337 8.8010 0.00000 338 8.8624 0.00000 339 8.8814 0.00000 340 8.9089 0.00000 341 8.9107 0.00000 342 8.9347 0.00000 343 8.9546 0.00000 344 9.0630 0.00000 345 9.0661 0.00000 346 9.1422 0.00000 347 9.1744 0.00000 348 9.2357 0.00000 349 9.2452 0.00000 350 9.2596 0.00000 351 9.2788 0.00000 352 9.2876 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.158 -2.165 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.718 0.000 -0.000 -16.473 0.000 -0.000 -0.001 -0.001 0.000 -16.722 0.001 0.000 -16.476 0.001 -0.001 -0.002 -0.000 0.001 -16.721 -0.000 0.001 -16.475 0.000 0.000 -16.473 0.000 -0.000 -16.224 0.000 -0.000 -0.001 -0.001 0.000 -16.476 0.001 0.000 -16.227 0.001 -0.001 -0.002 -0.000 0.001 -16.475 -0.000 0.001 -16.226 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.026 0.000 0.019 0.027 0.000 0.000 0.001 -0.001 0.001 -0.006 0.226 0.000 0.091 0.018 0.000 -0.079 -0.004 0.000 0.000 0.000 -0.001 -0.001 0.000 0.000 3.440 0.000 0.000 -1.408 0.000 0.000 0.037 0.009 0.000 0.000 0.000 -0.018 0.091 0.000 3.246 0.007 0.000 -1.254 0.005 0.000 0.000 0.034 -0.013 -0.005 -0.026 0.018 0.000 0.007 3.320 0.000 0.005 -1.314 0.000 0.000 -0.019 -0.008 -0.011 0.000 0.000 -1.408 0.000 0.000 1.388 0.000 0.000 -0.029 -0.008 0.000 0.000 0.000 0.019 -0.079 0.000 -1.254 0.005 0.000 1.271 -0.016 0.000 0.000 -0.028 0.014 0.005 0.027 -0.004 0.000 0.005 -1.314 0.000 -0.016 1.318 0.000 0.000 0.014 0.008 0.012 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.019 0.000 -0.028 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.005 -0.011 0.000 0.005 0.012 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998548 Edisp (eV): -12.74150 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.50701 1161.50701 1161.50701 Ewald -5457.80782 -8344.66917 -7272.24470 0.00000 -0.00000 387.49298 Hartree 5805.69262 3863.67898 4343.13020 0.00001 0.00001 255.63587 E(xc) -2509.80410 -2514.23426 -2510.84224 0.00015 0.00003 1.24704 Local -8641.89202 -4019.11820 -5362.40730 0.00171 -0.00001 -620.22014 n-local -688.35514 -697.23359 -688.49502 -0.01466 -0.00028 -1.89881 augment 157.41411 170.46651 155.90817 -0.00072 -0.00037 -0.58532 Kinetic 10186.83191 10394.44329 10187.29539 0.06351 0.00137 -22.25194 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.89149 -14.98314 -13.67436 -0.00000 0.00000 0.37949 ------------------------------------------------------------------------------------- Total -0.30491 -0.14257 0.17715 0.00000 0.00000 -0.20084 in kB -0.32861 -0.15365 0.19092 0.00000 0.00000 -0.21645 external pressure = -0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.63 direct lattice vectors reciprocal lattice vectors 19.744747249 0.000000000 -0.086477594 0.050666491 -0.062566965 0.004591544 9.872373625 7.991437622 -0.043238797 0.000000000 0.125133931 0.000000000 -0.854155996 0.000000000 9.425387777 0.000464863 0.000000000 0.106138558 length of vectors 19.744936625 12.701523761 9.464011687 0.080639945 0.125133931 0.106139576 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.926E-05 0.471E+02 0.128E+03 0.169E-10 -.477E+02 0.609E+00 0.271E-19 0.523E+00 0.234E-02 0.796E-06 0.229E-03 0.128E+03 -.926E-05 -.471E+02 -.128E+03 -.244E-10 0.477E+02 -.609E+00 -.271E-19 -.523E+00 -.234E-02 -.796E-06 -.229E-03 -.133E+03 -.303E-06 0.585E+02 0.132E+03 0.223E-11 -.586E+02 0.520E+00 0.000E+00 0.822E-01 0.807E-02 -.776E-06 0.109E-02 0.133E+03 0.303E-06 -.585E+02 -.132E+03 0.115E-11 0.586E+02 -.520E+00 0.000E+00 -.822E-01 -.807E-02 0.776E-06 -.109E-02 -.375E+02 -.787E+02 -.642E+02 0.370E+02 0.781E+02 0.648E+02 0.490E+00 0.584E+00 -.443E+00 0.592E-02 -.159E-02 0.323E-02 0.375E+02 -.787E+02 0.642E+02 -.370E+02 0.781E+02 -.648E+02 -.490E+00 0.584E+00 0.443E+00 -.592E-02 -.159E-02 -.323E-02 0.375E+02 0.787E+02 0.642E+02 -.370E+02 -.781E+02 -.648E+02 -.490E+00 -.584E+00 0.443E+00 -.592E-02 0.159E-02 -.323E-02 -.375E+02 0.787E+02 -.642E+02 0.370E+02 -.781E+02 0.648E+02 0.490E+00 -.584E+00 -.443E+00 0.592E-02 0.159E-02 0.323E-02 -.685E-12 -.157E-13 -.219E-11 0.548E-12 -.482E-12 -.278E-12 0.000E+00 0.000E+00 0.000E+00 0.556E-12 0.547E-12 0.537E-13 0.599E-13 0.107E-12 0.824E-14 0.550E-12 0.404E-12 -.144E-12 0.151E-27 0.000E+00 0.000E+00 -.429E-12 -.619E-12 -.189E-12 -.529E-13 -.198E-13 -.215E-13 -.256E-11 0.431E-11 -.541E-11 -.126E-28 0.000E+00 -.101E-27 0.438E-12 0.423E-12 0.225E-12 -.514E-12 -.360E-12 0.186E-11 -.338E-13 0.528E-12 0.390E-12 -.252E-28 0.000E+00 -.101E-27 -.642E-12 0.230E-12 0.123E-11 -.152E+01 0.131E+01 0.132E+01 0.145E+01 -.121E+01 -.170E+01 0.989E-01 -.692E-01 0.419E+00 0.189E-03 0.580E-03 0.602E-04 0.152E+01 0.131E+01 -.132E+01 -.145E+01 -.121E+01 0.170E+01 -.989E-01 -.692E-01 -.419E+00 -.189E-03 0.580E-03 -.602E-04 0.152E+01 -.131E+01 -.132E+01 -.145E+01 0.121E+01 0.170E+01 -.989E-01 0.692E-01 -.419E+00 -.189E-03 -.580E-03 -.602E-04 -.152E+01 -.131E+01 0.132E+01 0.145E+01 0.121E+01 -.170E+01 0.989E-01 0.692E-01 0.419E+00 0.189E-03 -.580E-03 0.602E-04 -.550E+02 -.681E+00 -.258E+01 0.539E+02 -.116E+01 0.330E+01 0.109E+01 0.177E+01 -.701E+00 0.369E-02 0.101E-02 -.128E-02 0.550E+02 -.681E+00 0.258E+01 -.539E+02 -.116E+01 -.330E+01 -.109E+01 0.177E+01 0.701E+00 -.369E-02 0.101E-02 0.128E-02 0.550E+02 0.681E+00 0.258E+01 -.539E+02 0.116E+01 -.330E+01 -.109E+01 -.177E+01 0.701E+00 -.369E-02 -.101E-02 0.128E-02 -.550E+02 0.681E+00 -.258E+01 0.539E+02 0.116E+01 0.330E+01 0.109E+01 -.177E+01 -.701E+00 0.369E-02 -.101E-02 -.128E-02 0.518E+02 0.300E+01 0.106E+02 -.542E+02 -.172E+01 -.107E+02 0.246E+01 -.122E+01 0.742E-01 -.448E-02 -.124E-03 -.220E-03 -.518E+02 0.300E+01 -.106E+02 0.542E+02 -.172E+01 0.107E+02 -.246E+01 -.122E+01 -.742E-01 0.448E-02 -.125E-03 0.221E-03 -.518E+02 -.300E+01 -.106E+02 0.542E+02 0.172E+01 0.107E+02 -.246E+01 0.122E+01 -.742E-01 0.448E-02 0.124E-03 0.220E-03 0.518E+02 -.300E+01 0.106E+02 -.542E+02 0.172E+01 -.107E+02 0.246E+01 0.122E+01 0.742E-01 -.448E-02 0.125E-03 -.221E-03 0.117E+02 -.445E-05 -.526E+02 -.121E+02 -.420E-11 0.529E+02 0.380E+00 0.000E+00 -.247E+00 -.470E-03 -.631E-06 0.526E-03 -.117E+02 0.445E-05 0.526E+02 0.121E+02 0.457E-11 -.529E+02 -.380E+00 0.000E+00 0.247E+00 0.470E-03 0.631E-06 -.526E-03 0.336E+02 -.111E-05 0.721E+02 -.342E+02 0.647E-11 -.726E+02 0.642E+00 0.542E-19 0.554E+00 0.729E-02 -.627E-06 0.636E-02 -.336E+02 0.111E-05 -.721E+02 0.342E+02 0.115E-11 0.726E+02 -.642E+00 -.542E-19 -.554E+00 -.729E-02 0.627E-06 -.636E-02 0.180E+02 -.784E+02 0.294E+02 -.183E+02 0.786E+02 -.297E+02 0.315E+00 -.728E-01 0.279E+00 0.925E-03 0.946E-03 0.183E-03 -.180E+02 -.784E+02 -.294E+02 0.183E+02 0.786E+02 0.297E+02 -.315E+00 -.728E-01 -.279E+00 -.925E-03 0.945E-03 -.183E-03 -.180E+02 0.784E+02 -.294E+02 0.183E+02 -.786E+02 0.297E+02 -.315E+00 0.728E-01 -.279E+00 -.925E-03 -.946E-03 -.183E-03 0.180E+02 0.784E+02 0.294E+02 -.183E+02 -.786E+02 -.297E+02 0.315E+00 0.728E-01 0.279E+00 0.925E-03 -.945E-03 0.183E-03 0.242E+02 -.216E+03 0.969E+02 -.345E+02 0.252E+03 -.116E+03 0.104E+02 -.355E+02 0.193E+02 0.372E-02 -.259E-02 0.250E-03 -.242E+02 -.216E+03 -.969E+02 0.345E+02 0.252E+03 0.116E+03 -.104E+02 -.355E+02 -.193E+02 -.373E-02 -.259E-02 -.250E-03 -.242E+02 0.216E+03 -.969E+02 0.345E+02 -.252E+03 0.116E+03 -.104E+02 0.355E+02 -.193E+02 -.372E-02 0.259E-02 -.250E-03 0.242E+02 0.216E+03 0.969E+02 -.345E+02 -.252E+03 -.116E+03 0.104E+02 0.355E+02 0.193E+02 0.373E-02 0.259E-02 0.250E-03 0.899E+01 0.228E+03 0.111E+03 -.177E+02 -.264E+03 -.133E+03 0.879E+01 0.364E+02 0.216E+02 0.398E-02 0.409E-02 0.129E-02 -.899E+01 0.228E+03 -.111E+03 0.177E+02 -.264E+03 0.133E+03 -.879E+01 0.364E+02 -.216E+02 -.398E-02 0.409E-02 -.129E-02 -.899E+01 -.228E+03 -.111E+03 0.177E+02 0.264E+03 0.133E+03 -.879E+01 -.364E+02 -.216E+02 -.398E-02 -.409E-02 -.129E-02 0.899E+01 -.228E+03 0.111E+03 -.177E+02 0.264E+03 -.133E+03 0.879E+01 -.364E+02 0.216E+02 0.398E-02 -.409E-02 0.129E-02 0.356E+02 0.443E+01 -.233E+03 -.498E+02 -.523E+01 0.274E+03 0.143E+02 0.794E+00 -.415E+02 0.581E-02 -.581E-03 -.372E-03 -.356E+02 0.443E+01 0.233E+03 0.498E+02 -.523E+01 -.274E+03 -.143E+02 0.794E+00 0.415E+02 -.581E-02 -.581E-03 0.371E-03 -.356E+02 -.443E+01 0.233E+03 0.498E+02 0.523E+01 -.274E+03 -.143E+02 -.794E+00 0.415E+02 -.581E-02 0.581E-03 0.372E-03 0.356E+02 -.443E+01 -.233E+03 -.498E+02 0.523E+01 0.274E+03 0.143E+02 -.794E+00 -.415E+02 0.581E-02 0.581E-03 -.371E-03 -.113E+02 -.200E+03 0.107E+03 0.253E+01 0.234E+03 -.125E+03 0.881E+01 -.338E+02 0.181E+02 0.382E-02 -.219E-02 0.267E-02 0.113E+02 -.200E+03 -.107E+03 -.253E+01 0.234E+03 0.125E+03 -.881E+01 -.338E+02 -.181E+02 -.382E-02 -.219E-02 -.267E-02 0.113E+02 0.200E+03 -.107E+03 -.253E+01 -.234E+03 0.125E+03 -.881E+01 0.338E+02 -.181E+02 -.382E-02 0.219E-02 -.267E-02 -.113E+02 0.200E+03 0.107E+03 0.253E+01 -.234E+03 -.125E+03 0.881E+01 0.338E+02 0.181E+02 0.382E-02 0.219E-02 0.267E-02 0.135E+02 0.197E+03 0.106E+03 -.245E+02 -.229E+03 -.123E+03 0.111E+02 0.323E+02 0.171E+02 0.479E-02 0.478E-02 0.178E-02 -.135E+02 0.197E+03 -.106E+03 0.245E+02 -.229E+03 0.123E+03 -.111E+02 0.323E+02 -.171E+02 -.479E-02 0.478E-02 -.178E-02 -.135E+02 -.197E+03 -.106E+03 0.245E+02 0.229E+03 0.123E+03 -.111E+02 -.323E+02 -.171E+02 -.479E-02 -.478E-02 -.178E-02 0.135E+02 -.197E+03 0.106E+03 -.245E+02 0.229E+03 -.123E+03 0.111E+02 -.323E+02 0.171E+02 0.479E-02 -.478E-02 0.178E-02 0.271E+02 -.710E+00 -.223E+03 -.398E+02 0.142E+01 0.262E+03 0.128E+02 -.670E+00 -.391E+02 0.325E-02 -.110E-02 -.513E-02 -.271E+02 -.710E+00 0.223E+03 0.398E+02 0.142E+01 -.262E+03 -.128E+02 -.670E+00 0.391E+02 -.325E-02 -.110E-02 0.513E-02 -.271E+02 0.710E+00 0.223E+03 0.398E+02 -.142E+01 -.262E+03 -.128E+02 0.670E+00 0.391E+02 -.325E-02 0.110E-02 0.513E-02 0.271E+02 0.710E+00 -.223E+03 -.398E+02 -.142E+01 0.262E+03 0.128E+02 0.670E+00 -.391E+02 0.325E-02 0.110E-02 -.513E-02 -.246E+03 -.490E+02 -.110E+02 0.287E+03 0.554E+02 0.150E+02 -.404E+02 -.634E+01 -.402E+01 -.372E-03 0.162E-02 0.315E-02 0.246E+03 -.490E+02 0.110E+02 -.287E+03 0.554E+02 -.150E+02 0.404E+02 -.634E+01 0.402E+01 0.372E-03 0.162E-02 -.315E-02 0.246E+03 0.490E+02 0.110E+02 -.287E+03 -.554E+02 -.150E+02 0.404E+02 0.634E+01 0.402E+01 0.372E-03 -.162E-02 -.315E-02 -.246E+03 0.490E+02 -.110E+02 0.287E+03 -.554E+02 0.150E+02 -.404E+02 0.634E+01 -.402E+01 -.372E-03 -.162E-02 0.315E-02 -.274E+03 0.192E+02 -.109E+01 0.321E+03 -.207E+02 0.167E+01 -.474E+02 0.141E+01 -.598E+00 -.136E-04 -.121E-02 0.875E-03 0.274E+03 0.192E+02 0.109E+01 -.321E+03 -.207E+02 -.167E+01 0.474E+02 0.141E+01 0.598E+00 0.131E-04 -.121E-02 -.875E-03 0.274E+03 -.192E+02 0.109E+01 -.321E+03 0.207E+02 -.167E+01 0.474E+02 -.141E+01 0.598E+00 0.136E-04 0.121E-02 -.875E-03 -.274E+03 -.192E+02 -.109E+01 0.321E+03 0.207E+02 0.167E+01 -.474E+02 -.141E+01 -.598E+00 -.131E-04 0.121E-02 0.875E-03 -.658E+01 -.477E-06 -.117E+03 -.898E+01 0.665E-11 0.850E+02 0.155E+02 0.000E+00 0.321E+02 -.847E-03 0.689E-07 0.297E-02 0.658E+01 0.477E-06 0.117E+03 0.898E+01 -.421E-11 -.850E+02 -.155E+02 0.000E+00 -.321E+02 0.847E-03 -.689E-07 -.297E-02 -.125E+01 0.571E-05 -.103E+03 -.230E+01 0.906E-11 0.695E+02 0.357E+01 0.271E-19 0.331E+02 -.414E-03 0.368E-06 0.114E-02 0.125E+01 -.571E-05 0.103E+03 0.230E+01 -.118E-10 -.695E+02 -.357E+01 -.271E-19 -.331E+02 0.414E-03 -.368E-06 -.114E-02 0.218E+02 0.522E+02 0.536E+00 -.278E+02 -.196E+02 -.967E+01 0.599E+01 -.327E+02 0.916E+01 0.857E-02 0.260E-02 0.785E-02 -.218E+02 0.522E+02 -.536E+00 0.278E+02 -.196E+02 0.967E+01 -.599E+01 -.327E+02 -.916E+01 -.857E-02 0.260E-02 -.785E-02 -.218E+02 -.522E+02 -.536E+00 0.278E+02 0.196E+02 0.967E+01 -.599E+01 0.327E+02 -.916E+01 -.857E-02 -.260E-02 -.785E-02 0.218E+02 -.522E+02 0.536E+00 -.278E+02 0.196E+02 -.967E+01 0.599E+01 0.327E+02 0.916E+01 0.857E-02 -.260E-02 0.785E-02 0.196E+02 -.109E+03 0.139E+03 -.566E+02 0.104E+03 -.155E+03 0.370E+02 0.567E+01 0.158E+02 -.746E-03 0.369E-02 0.111E-01 -.196E+02 -.109E+03 -.139E+03 0.566E+02 0.104E+03 0.155E+03 -.370E+02 0.567E+01 -.158E+02 0.745E-03 0.369E-02 -.111E-01 -.196E+02 0.109E+03 -.139E+03 0.566E+02 -.104E+03 0.155E+03 -.370E+02 -.567E+01 -.158E+02 0.746E-03 -.369E-02 -.111E-01 0.196E+02 0.109E+03 0.139E+03 -.566E+02 -.104E+03 -.155E+03 0.370E+02 -.567E+01 0.158E+02 -.745E-03 -.369E-02 0.111E-01 0.250E+02 0.109E+03 0.962E+02 -.621E+02 -.976E+02 -.970E+02 0.371E+02 -.117E+02 0.863E+00 -.140E-02 0.446E-03 -.265E-02 -.250E+02 0.109E+03 -.962E+02 0.621E+02 -.976E+02 0.970E+02 -.371E+02 -.117E+02 -.863E+00 0.140E-02 0.446E-03 0.265E-02 -.250E+02 -.109E+03 -.962E+02 0.621E+02 0.976E+02 0.970E+02 -.371E+02 0.117E+02 -.863E+00 0.140E-02 -.446E-03 0.265E-02 0.250E+02 -.109E+03 0.962E+02 -.621E+02 0.976E+02 -.970E+02 0.371E+02 0.117E+02 0.863E+00 -.140E-02 -.446E-03 -.265E-02 -.191E+02 0.342E+02 -.277E+02 0.409E+02 -.126E+02 0.404E+02 -.218E+02 -.217E+02 -.127E+02 0.610E-03 -.212E-03 0.174E-02 0.191E+02 0.342E+02 0.277E+02 -.409E+02 -.126E+02 -.404E+02 0.218E+02 -.217E+02 0.127E+02 -.610E-03 -.211E-03 -.174E-02 0.191E+02 -.342E+02 0.277E+02 -.409E+02 0.126E+02 -.404E+02 0.218E+02 0.217E+02 0.127E+02 -.610E-03 0.212E-03 -.174E-02 -.191E+02 -.342E+02 -.277E+02 0.409E+02 0.126E+02 0.404E+02 -.218E+02 0.217E+02 -.127E+02 0.610E-03 0.211E-03 0.174E-02 0.320E+02 0.912E-05 -.506E+02 -.600E+02 0.704E-11 0.278E+02 0.280E+02 0.000E+00 0.228E+02 0.832E-02 0.531E-06 -.164E-02 -.320E+02 -.912E-05 0.506E+02 0.600E+02 -.810E-11 -.278E+02 -.280E+02 0.000E+00 -.228E+02 -.832E-02 -.531E-06 0.164E-02 -.735E+02 -.723E-05 -.337E+02 0.816E+02 0.120E-11 0.350E+02 -.796E+01 0.000E+00 -.119E+01 0.944E-03 -.386E-07 0.134E-03 0.735E+02 0.723E-05 0.337E+02 -.816E+02 -.898E-12 -.350E+02 0.796E+01 0.000E+00 0.119E+01 -.944E-03 0.386E-07 -.134E-03 0.291E+02 0.287E-06 -.932E+02 -.328E+02 0.108E-11 0.101E+03 0.371E+01 0.000E+00 -.762E+01 0.309E-03 0.362E-08 -.284E-03 -.291E+02 -.287E-06 0.932E+02 0.328E+02 -.601E-12 -.101E+03 -.371E+01 0.000E+00 0.762E+01 -.309E-03 -.362E-08 0.284E-03 -.525E+02 -.260E-06 -.382E+02 0.592E+02 0.130E-11 0.412E+02 -.667E+01 0.000E+00 -.292E+01 0.560E-03 0.694E-07 0.134E-03 0.525E+02 0.260E-06 0.382E+02 -.592E+02 -.172E-11 -.412E+02 0.667E+01 0.000E+00 0.292E+01 -.560E-03 -.694E-07 -.134E-03 0.491E+02 0.258E-05 -.875E+02 -.543E+02 0.189E-11 0.941E+02 0.527E+01 0.424E-21 -.659E+01 -.509E-04 0.410E-07 -.601E-04 -.491E+02 -.258E-05 0.875E+02 0.543E+02 -.233E-11 -.941E+02 -.527E+01 -.424E-21 0.659E+01 0.509E-04 -.410E-07 0.601E-04 -.357E+02 0.280E+02 -.484E+02 0.400E+02 -.300E+02 0.536E+02 -.435E+01 0.199E+01 -.518E+01 0.190E-03 0.131E-03 0.174E-03 0.357E+02 0.280E+02 0.484E+02 -.400E+02 -.300E+02 -.536E+02 0.435E+01 0.199E+01 0.518E+01 -.190E-03 0.132E-03 -.174E-03 0.357E+02 -.280E+02 0.484E+02 -.400E+02 0.300E+02 -.536E+02 0.435E+01 -.199E+01 0.518E+01 -.190E-03 -.131E-03 -.174E-03 -.357E+02 -.280E+02 -.484E+02 0.400E+02 0.300E+02 0.536E+02 -.435E+01 -.199E+01 -.518E+01 0.190E-03 -.132E-03 0.174E-03 0.383E+02 0.658E+02 0.220E+02 -.423E+02 -.719E+02 -.240E+02 0.396E+01 0.614E+01 0.211E+01 0.726E-03 -.317E-03 0.386E-03 -.383E+02 0.658E+02 -.220E+02 0.423E+02 -.719E+02 0.240E+02 -.396E+01 0.614E+01 -.211E+01 -.726E-03 -.317E-03 -.386E-03 -.383E+02 -.658E+02 -.220E+02 0.423E+02 0.719E+02 0.240E+02 -.396E+01 -.614E+01 -.211E+01 -.726E-03 0.317E-03 -.386E-03 0.383E+02 -.658E+02 0.220E+02 -.423E+02 0.719E+02 -.240E+02 0.396E+01 -.614E+01 0.211E+01 0.726E-03 0.317E-03 0.386E-03 -.618E+02 -.169E+02 0.483E+02 0.686E+02 0.163E+02 -.523E+02 -.684E+01 0.665E+00 0.404E+01 0.102E-02 0.463E-03 0.416E-03 0.618E+02 -.169E+02 -.483E+02 -.686E+02 0.163E+02 0.523E+02 0.684E+01 0.665E+00 -.404E+01 -.102E-02 0.463E-03 -.416E-03 0.618E+02 0.169E+02 -.483E+02 -.686E+02 -.163E+02 0.523E+02 0.684E+01 -.665E+00 -.404E+01 -.102E-02 -.463E-03 -.416E-03 -.618E+02 0.169E+02 0.483E+02 0.686E+02 -.163E+02 -.523E+02 -.684E+01 -.665E+00 0.404E+01 0.102E-02 -.463E-03 0.416E-03 -.244E+02 -.463E+02 -.244E+02 0.262E+02 0.499E+02 0.312E+02 -.183E+01 -.361E+01 -.677E+01 0.271E-03 0.107E-03 -.120E-03 0.244E+02 -.463E+02 0.244E+02 -.262E+02 0.499E+02 -.312E+02 0.183E+01 -.361E+01 0.677E+01 -.272E-03 0.107E-03 0.120E-03 0.244E+02 0.463E+02 0.244E+02 -.262E+02 -.499E+02 -.312E+02 0.183E+01 0.361E+01 0.677E+01 -.271E-03 -.107E-03 0.120E-03 -.244E+02 0.463E+02 -.244E+02 0.262E+02 -.499E+02 0.312E+02 -.183E+01 0.361E+01 -.677E+01 0.272E-03 -.107E-03 -.120E-03 -.497E+02 0.238E+02 0.645E+02 0.549E+02 -.236E+02 -.710E+02 -.527E+01 -.227E+00 0.650E+01 0.520E-03 0.753E-04 -.175E-03 0.497E+02 0.238E+02 -.645E+02 -.549E+02 -.236E+02 0.710E+02 0.527E+01 -.227E+00 -.650E+01 -.520E-03 0.754E-04 0.175E-03 0.497E+02 -.238E+02 -.645E+02 -.549E+02 0.236E+02 0.710E+02 0.527E+01 0.227E+00 -.650E+01 -.520E-03 -.753E-04 0.175E-03 -.497E+02 -.238E+02 0.645E+02 0.549E+02 0.236E+02 -.710E+02 -.527E+01 0.227E+00 0.650E+01 0.520E-03 -.754E-04 -.175E-03 -.340E+02 0.544E+02 -.238E+02 0.371E+02 -.589E+02 0.297E+02 -.314E+01 0.446E+01 -.597E+01 0.665E-03 -.309E-03 0.288E-03 0.340E+02 0.544E+02 0.238E+02 -.371E+02 -.589E+02 -.297E+02 0.314E+01 0.446E+01 0.597E+01 -.665E-03 -.309E-03 -.288E-03 0.340E+02 -.544E+02 0.238E+02 -.371E+02 0.589E+02 -.297E+02 0.314E+01 -.446E+01 0.597E+01 -.665E-03 0.309E-03 -.288E-03 -.340E+02 -.544E+02 -.238E+02 0.371E+02 0.589E+02 0.297E+02 -.314E+01 -.446E+01 -.597E+01 0.665E-03 0.309E-03 0.288E-03 -.136E+01 0.804E+02 -.316E+01 0.191E+01 -.880E+02 0.258E+01 -.582E+00 0.765E+01 0.569E+00 0.437E-03 -.145E-03 -.333E-04 0.136E+01 0.804E+02 0.316E+01 -.191E+01 -.880E+02 -.258E+01 0.582E+00 0.765E+01 -.569E+00 -.437E-03 -.145E-03 0.332E-04 0.136E+01 -.804E+02 0.316E+01 -.191E+01 0.880E+02 -.258E+01 0.582E+00 -.765E+01 -.569E+00 -.437E-03 0.145E-03 0.333E-04 -.136E+01 -.804E+02 -.316E+01 0.191E+01 0.880E+02 0.258E+01 -.582E+00 -.765E+01 0.569E+00 0.437E-03 0.145E-03 -.332E-04 0.450E+02 -.121E+02 0.217E+02 -.518E+02 0.140E+02 -.255E+02 0.671E+01 -.190E+01 0.381E+01 0.878E-03 0.151E-03 0.892E-04 -.450E+02 -.121E+02 -.217E+02 0.518E+02 0.140E+02 0.255E+02 -.671E+01 -.190E+01 -.381E+01 -.878E-03 0.151E-03 -.892E-04 -.450E+02 0.121E+02 -.217E+02 0.518E+02 -.140E+02 0.255E+02 -.671E+01 0.190E+01 -.381E+01 -.878E-03 -.151E-03 -.892E-04 0.450E+02 0.121E+02 0.217E+02 -.518E+02 -.140E+02 -.255E+02 0.671E+01 0.190E+01 0.381E+01 0.878E-03 -.151E-03 0.892E-04 -.596E+02 0.447E-05 0.153E+02 0.667E+02 0.126E-11 -.177E+02 -.707E+01 0.000E+00 0.240E+01 -.879E-05 0.646E-07 0.335E-03 0.596E+02 -.447E-05 -.153E+02 -.667E+02 -.139E-11 0.177E+02 0.707E+01 0.000E+00 -.240E+01 0.879E-05 -.646E-07 -.335E-03 0.133E+02 0.146E-05 -.792E+02 -.137E+02 0.166E-11 0.873E+02 0.451E+00 -.212E-21 -.807E+01 0.800E-03 0.746E-07 0.306E-03 -.133E+02 -.146E-05 0.792E+02 0.137E+02 -.108E-11 -.873E+02 -.451E+00 0.212E-21 0.807E+01 -.800E-03 -.746E-07 -.306E-03 ----------------------------------------------------------------------------------------------- -.135E-10 -.620E-10 0.104E-09 0.284E-12 -.356E-12 -.142E-13 -.355E-14 0.000E+00 -.160E-13 -.727E-11 0.203E-10 0.157E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38945 0.00000 3.91274 0.002975 0.000000 0.008988 5.50114 0.00000 5.42617 -0.002975 -0.000000 -0.008988 2.97689 0.00000 8.71426 -0.003782 0.000000 0.006781 15.91370 0.00000 0.62465 0.003782 0.000000 -0.006781 22.86498 4.96513 7.83638 0.009232 -0.003569 -0.004242 15.77036 4.96513 1.41605 -0.009232 -0.003569 0.004242 5.89799 3.02631 1.45929 -0.009232 0.003569 0.004242 12.99260 3.02631 7.87962 0.009232 0.003569 -0.004242 9.44530 0.00000 4.66946 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50911 3.99572 4.69107 -0.000000 0.000000 0.000000 14.38148 3.99572 4.64784 -0.000000 0.000000 0.000000 19.55594 4.00488 2.23064 0.023788 0.007835 0.047221 19.07940 4.00488 7.02179 -0.023788 0.007835 -0.047221 9.20702 3.98655 7.06503 -0.023788 -0.007835 -0.047221 9.68357 3.98655 2.27388 0.023788 -0.007835 0.047221 21.20856 5.28212 4.76183 -0.011408 -0.090372 0.036024 17.42678 5.28212 4.49061 0.011408 -0.090372 -0.036024 7.55440 2.70932 4.53385 0.011408 0.090372 -0.036024 11.33619 2.70932 4.80506 -0.011408 0.090372 0.036024 16.95810 2.73070 9.24023 0.159085 0.058048 -0.006018 21.67724 2.73070 0.01220 -0.159085 0.058048 0.006018 11.80487 5.26073 0.05544 -0.159085 -0.058048 0.006018 7.08573 5.26073 9.28347 0.159085 -0.058048 -0.006018 3.90585 0.00000 2.51264 -0.005206 0.000000 -0.003324 14.98474 0.00000 6.82627 0.005206 0.000000 0.003324 2.23225 0.00000 5.64304 0.008488 0.000000 0.016875 16.65834 0.00000 3.69587 -0.008488 -0.000000 -0.016875 23.26661 6.19239 1.21098 -0.014993 0.008905 -0.007572 15.36872 6.19239 8.04145 0.014993 0.008905 0.007572 5.49635 1.79905 8.08469 0.014993 -0.008905 0.007572 13.39424 1.79905 1.25422 -0.014993 -0.008905 -0.007572 20.34598 3.85926 8.59207 0.070666 -0.023247 0.015983 18.28936 3.85926 0.66036 -0.070666 -0.023247 -0.015983 8.41698 4.13217 0.70360 -0.070666 0.023247 -0.015983 10.47361 4.13217 8.63531 0.070666 0.023247 0.015983 20.79662 4.15301 3.89741 0.013902 -0.012354 -0.020223 17.83872 4.15301 5.35502 -0.013902 -0.012354 0.020223 7.96634 3.83843 5.39826 -0.013902 0.012354 0.020223 10.92425 3.83843 3.94065 0.013902 0.012354 -0.020223 20.63145 5.12420 6.11003 -0.039891 0.011254 0.006685 18.00389 5.12420 3.14240 0.039891 0.011254 -0.006685 8.13151 2.86724 3.18564 0.039891 -0.011254 -0.006685 10.75908 2.86724 6.15327 -0.039891 -0.011254 0.006685 20.76127 6.57496 4.13940 0.035630 0.025940 0.046083 17.87407 6.57496 5.11304 -0.035630 0.025940 -0.046083 8.00170 1.41648 5.15628 -0.035630 -0.025940 -0.046083 10.88890 1.41648 4.18263 0.035630 -0.025940 0.046083 20.29883 1.44253 8.85538 0.044116 -0.066043 -0.075201 18.33651 1.44253 0.39705 -0.044116 -0.066043 0.075201 8.46414 6.54891 0.44029 -0.044116 0.066043 0.075201 10.42645 6.54891 8.89862 0.044116 0.066043 -0.075201 21.14040 2.91466 1.39188 0.064835 0.030229 0.055439 17.49494 2.91466 7.86055 -0.064835 0.030229 -0.055439 7.62257 5.07678 7.90379 -0.064835 -0.030229 -0.055439 11.26802 5.07678 1.43512 0.064835 -0.030229 0.055439 22.69508 5.35248 4.86808 -0.003953 0.041091 -0.035354 15.94026 5.35248 4.38436 0.003953 0.041091 0.035354 6.06789 2.63896 4.42760 0.003953 -0.041091 0.035354 12.82270 2.63896 4.91131 -0.003953 -0.041091 -0.035354 3.40126 2.68284 0.10672 0.006063 -0.011951 0.011401 15.48934 2.68284 9.23219 -0.006063 -0.011951 -0.011401 25.36171 5.30860 9.18895 -0.006063 0.011951 -0.011401 13.27363 5.30860 0.06348 0.006063 0.011951 0.011401 0.73340 0.00000 1.95057 -0.045598 -0.000000 -0.034143 18.15719 0.00000 7.38834 0.045598 0.000000 0.034143 9.97628 0.00000 6.62536 0.016806 0.000000 -0.015394 8.91431 0.00000 2.71355 -0.016806 -0.000000 0.015394 3.56786 2.74656 6.05802 0.015247 0.012710 0.000029 15.32273 2.74656 3.28089 -0.015247 0.012710 -0.000029 25.19510 5.24488 3.23765 -0.015247 -0.012710 -0.000029 13.44023 5.24488 6.01478 0.015247 -0.012710 0.000029 20.26455 5.81046 1.50608 -0.003616 -0.016227 -0.018769 18.37079 5.81046 7.74635 0.003616 -0.016227 0.018769 8.49842 2.18098 7.78959 0.003616 0.016227 0.018769 10.39217 2.18098 1.54932 -0.003616 0.016227 -0.018769 19.76062 2.23452 6.17787 -0.006785 0.020221 -0.012264 18.87472 2.23452 3.07457 0.006785 0.020221 0.012264 9.00235 5.75692 3.11781 0.006785 -0.020221 0.012264 9.88825 5.75692 6.22110 -0.006785 -0.020221 -0.012264 3.61636 2.99592 3.15013 -0.000050 -0.045891 -0.000422 15.27423 2.99592 6.18878 0.000050 -0.045891 0.000422 25.14660 4.99552 6.14554 0.000050 0.045891 0.000422 13.48874 4.99552 3.10689 -0.000050 0.045891 -0.000422 12.21053 0.00000 7.93659 -0.002118 0.000000 0.067415 6.68006 0.00000 1.40232 0.002118 -0.000000 -0.067415 1.70227 0.00000 2.11170 0.062558 0.000000 0.019500 17.18832 0.00000 7.22721 -0.062558 0.000000 -0.019500 0.31836 0.00000 2.82896 -0.047837 0.000000 0.009800 18.57223 0.00000 6.50995 0.047837 0.000000 -0.009800 10.88667 0.00000 7.04010 -0.010108 0.000000 -0.007560 8.00392 0.00000 2.29881 0.010108 0.000000 0.007560 9.37253 0.00000 7.38619 -0.008056 -0.000000 0.005001 9.51806 0.00000 1.95272 0.008056 0.000000 -0.005001 4.18499 2.44018 6.79072 0.032086 0.003828 0.004199 14.70560 2.44018 2.54819 -0.032086 0.003828 -0.004199 24.57797 5.55126 2.50495 -0.032086 -0.003828 -0.004199 14.05737 5.55126 6.74748 0.032086 -0.003828 0.004199 3.06456 1.93315 5.79251 -0.003268 -0.002204 0.006331 15.82603 1.93315 3.54640 0.003268 -0.002204 -0.006331 25.69840 6.05829 3.50316 0.003268 0.002204 -0.006331 12.93694 6.05829 5.74928 -0.003268 0.002204 0.006331 21.12241 5.73108 1.02685 0.012225 0.001507 -0.000922 17.51293 5.73108 8.22559 -0.012225 0.001507 0.000922 7.64056 2.26036 8.26883 -0.012225 -0.001507 0.000922 11.25003 2.26036 1.07008 0.012225 -0.001507 -0.000922 20.51521 6.25855 2.34972 -0.003461 0.016164 0.051620 18.12012 6.25855 6.90271 0.003461 0.016164 -0.051620 8.24775 1.73289 6.94595 0.003461 -0.016164 -0.051620 10.64284 1.73289 2.39296 -0.003461 -0.016164 0.051620 20.39349 2.25463 5.43559 -0.025515 0.012277 -0.015816 18.24185 2.25463 3.81684 0.025515 0.012277 0.015816 8.36948 5.73681 3.86008 0.025515 -0.012277 0.015816 10.52111 5.73681 5.47883 -0.025515 -0.012277 -0.015816 20.16535 1.69176 6.89135 0.003661 -0.009099 -0.001864 18.46999 1.69176 2.36108 -0.003661 -0.009099 0.001864 8.59761 6.29967 2.40432 -0.003661 0.009099 0.001864 10.29298 6.29967 6.93459 0.003661 0.009099 -0.001864 3.68335 2.01072 3.07106 -0.000808 0.033924 0.002111 15.20724 2.01072 6.26785 0.000808 0.033924 -0.002111 25.07961 5.98072 6.22461 0.000808 -0.033924 -0.002111 13.55573 5.98072 3.02783 -0.000808 -0.033924 0.002111 22.52465 3.21883 2.58825 -0.029625 -0.014788 0.008104 16.11069 3.21883 6.66418 0.029625 -0.014788 -0.008104 6.23831 4.77261 6.70742 0.029625 0.014788 -0.008104 12.65228 4.77261 2.63149 -0.029625 0.014788 0.008104 13.15968 0.00000 7.64540 0.033154 0.000000 -0.008996 5.73091 0.00000 1.69351 -0.033154 0.000000 0.008996 12.18158 0.00000 8.91894 0.029771 -0.000000 -0.052856 6.70901 0.00000 0.41997 -0.029771 0.000000 0.052856 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1748473842 eV energy without entropy= -689.1748473842 energy(sigma->0) = -689.17484738 d Force = 0.2721100E-02[-0.240E-03, 0.568E-02] d Energy = 0.3108698E-02-0.388E-03 d Force =-0.8376351E+01[-0.839E+01,-0.837E+01] d Ewald =-0.1123684E+02 0.286E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.5373127E-02 (-0.6444420E-01) number of electron 559.9999888 magnetization augmentation part 35.1129125 magnetization free energy = -0.676438720768E+03 energy without entropy= -0.676438720768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1164153E-02 (-0.1500404E-02) number of electron 559.9999888 magnetization augmentation part 35.1081484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9072 0.9072 free energy = -0.676439884921E+03 energy without entropy= -0.676439884921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1056963E-03 (-0.3443932E-04) number of electron 559.9999888 magnetization augmentation part 35.1080380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4077 1.1014 1.7141 free energy = -0.676439779225E+03 energy without entropy= -0.676439779225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3427902E-04 (-0.2172814E-04) number of electron 559.9999888 magnetization augmentation part 35.1089745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3713 2.2077 0.9532 0.9532 free energy = -0.676439744946E+03 energy without entropy= -0.676439744946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.4291360E-06 (-0.3316249E-05) number of electron 559.9999888 magnetization augmentation part 35.1089745 magnetization free energy = -0.676439744517E+03 energy without entropy= -0.676439744517E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2361 2 -35.2361 3 -34.9291 4 -34.9291 5 -34.8110 6 -34.8110 7 -34.8110 8 -34.8110 9 -38.8761 10 -38.9884 11 -38.8374 12 -38.8374 13 -38.8313 14 -38.8313 15 -38.8313 16 -38.8313 17 -94.9913 18 -94.9913 19 -94.9913 20 -94.9913 21 -94.7043 22 -94.7043 23 -94.7043 24 -94.7043 25 -93.7436 26 -93.7436 27 -93.2081 28 -93.2081 29 -93.0643 30 -93.0643 31 -93.0643 32 -93.0643 33 -74.2883 34 -74.2883 35 -74.2883 36 -74.2883 37 -74.5039 38 -74.5039 39 -74.5039 40 -74.5039 41 -74.4653 42 -74.4653 43 -74.4653 44 -74.4653 45 -74.6792 46 -74.6792 47 -74.6792 48 -74.6792 49 -74.4382 50 -74.4382 51 -74.4382 52 -74.4382 53 -74.3573 54 -74.3573 55 -74.3573 56 -74.3573 57 -74.5807 58 -74.5807 59 -74.5807 60 -74.5807 61 -74.0545 62 -74.0545 63 -74.0545 64 -74.0545 65 -75.0130 66 -75.0130 67 -74.6481 68 -74.6481 69 -74.9204 70 -74.9204 71 -74.9204 72 -74.9204 73 -74.7463 74 -74.7463 75 -74.7463 76 -74.7463 77 -75.1941 78 -75.1941 79 -75.1941 80 -75.1941 81 -74.9626 82 -74.9626 83 -74.9626 84 -74.9626 85 -74.9326 86 -74.9326 87 -38.5271 88 -38.5271 89 -38.9060 90 -38.9060 91 -37.7859 92 -37.7859 93 -38.7496 94 -38.7496 95 -38.0691 96 -38.0691 97 -38.0691 98 -38.0691 99 -38.3815 100 -38.3815 101 -38.3815 102 -38.3815 103 -38.1900 104 -38.1900 105 -38.1900 106 -38.1900 107 -38.3411 108 -38.3410 109 -38.3411 110 -38.3410 111 -38.8970 112 -38.8969 113 -38.8970 114 -38.8969 115 -38.6812 116 -38.6813 117 -38.6812 118 -38.6813 119 -38.4417 120 -38.4417 121 -38.4417 122 -38.4417 123 -38.2692 124 -38.2692 125 -38.2692 126 -38.2692 127 -38.4182 128 -38.4182 129 -38.5615 130 -38.5615 E-fermi : -0.0277 XC(G=0): -8.6746 alpha+bet : -7.9239 Fermi energy: -0.0277398375 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9615 2.00000 2 -27.9615 2.00000 3 -27.6708 2.00000 4 -27.6707 2.00000 5 -27.5487 2.00000 6 -27.5486 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4470 2.00000 10 -23.4375 2.00000 11 -23.3790 2.00000 12 -23.3758 2.00000 13 -23.1475 2.00000 14 -23.1419 2.00000 15 -23.0870 2.00000 16 -23.0822 2.00000 17 -19.9522 2.00000 18 -19.9122 2.00000 19 -19.9042 2.00000 20 -19.8603 2.00000 21 -19.7798 2.00000 22 -19.7572 2.00000 23 -19.7374 2.00000 24 -19.7363 2.00000 25 -19.6752 2.00000 26 -19.6516 2.00000 27 -19.6434 2.00000 28 -19.6433 2.00000 29 -19.5673 2.00000 30 -19.5589 2.00000 31 -19.5555 2.00000 32 -19.5479 2.00000 33 -19.5353 2.00000 34 -19.5291 2.00000 35 -19.4891 2.00000 36 -19.4812 2.00000 37 -19.2865 2.00000 38 -19.2459 2.00000 39 -19.1995 2.00000 40 -19.1994 2.00000 41 -19.1952 2.00000 42 -19.1853 2.00000 43 -19.1731 2.00000 44 -19.1684 2.00000 45 -19.1674 2.00000 46 -19.1543 2.00000 47 -19.1083 2.00000 48 -19.0883 2.00000 49 -19.0777 2.00000 50 -19.0454 2.00000 51 -18.9822 2.00000 52 -18.9451 2.00000 53 -18.9399 2.00000 54 -18.9296 2.00000 55 -18.8949 2.00000 56 -18.8828 2.00000 57 -18.8752 2.00000 58 -18.8700 2.00000 59 -18.8598 2.00000 60 -18.8365 2.00000 61 -18.8022 2.00000 62 -18.7771 2.00000 63 -13.4124 2.00000 64 -13.4109 2.00000 65 -12.8425 2.00000 66 -12.8358 2.00000 67 -12.7972 2.00000 68 -12.7933 2.00000 69 -12.7014 2.00000 70 -12.6987 2.00000 71 -11.4778 2.00000 72 -11.4777 2.00000 73 -11.4667 2.00000 74 -11.4643 2.00000 75 -11.4356 2.00000 76 -11.4356 2.00000 77 -11.2060 2.00000 78 -11.2028 2.00000 79 -11.1798 2.00000 80 -11.1755 2.00000 81 -11.1687 2.00000 82 -11.1684 2.00000 83 -11.1318 2.00000 84 -11.1229 2.00000 85 -11.1023 2.00000 86 -11.0961 2.00000 87 -11.0681 2.00000 88 -11.0653 2.00000 89 -11.0479 2.00000 90 -11.0425 2.00000 91 -11.0410 2.00000 92 -11.0399 2.00000 93 -11.0285 2.00000 94 -11.0266 2.00000 95 -9.4567 2.00000 96 -9.2805 2.00000 97 -9.2539 2.00000 98 -9.0782 2.00000 99 -9.0763 2.00000 100 -8.8329 2.00000 101 -8.8244 2.00000 102 -8.6728 2.00000 103 -8.0122 2.00000 104 -7.8414 2.00000 105 -7.8282 2.00000 106 -7.6991 2.00000 107 -7.6871 2.00000 108 -7.6623 2.00000 109 -7.6381 2.00000 110 -7.6053 2.00000 111 -7.5922 2.00000 112 -7.4970 2.00000 113 -7.4913 2.00000 114 -7.4449 2.00000 115 -7.4294 2.00000 116 -7.4240 2.00000 117 -7.3873 2.00000 118 -7.3439 2.00000 119 -7.3051 2.00000 120 -7.2838 2.00000 121 -7.2750 2.00000 122 -7.2099 2.00000 123 -7.1758 2.00000 124 -7.0603 2.00000 125 -7.0111 2.00000 126 -6.9753 2.00000 127 -6.9642 2.00000 128 -6.8673 2.00000 129 -6.7750 2.00000 130 -6.7461 2.00000 131 -6.6495 2.00000 132 -6.6453 2.00000 133 -6.6276 2.00000 134 -6.5862 2.00000 135 -6.5600 2.00000 136 -6.5031 2.00000 137 -6.3771 2.00000 138 -6.3613 2.00000 139 -6.3594 2.00000 140 -6.2383 2.00000 141 -6.2246 2.00000 142 -6.2072 2.00000 143 -6.0903 2.00000 144 -6.0818 2.00000 145 -5.9559 2.00000 146 -5.9558 2.00000 147 -5.7665 2.00000 148 -5.7248 2.00000 149 -5.3393 2.00000 150 -5.2975 2.00000 151 -5.1708 2.00000 152 -5.1469 2.00000 153 -4.9384 2.00000 154 -4.8614 2.00000 155 -4.8535 2.00000 156 -4.8362 2.00000 157 -4.7742 2.00000 158 -4.6636 2.00000 159 -4.5814 2.00000 160 -4.5690 2.00000 161 -4.5511 2.00000 162 -4.4700 2.00000 163 -4.4424 2.00000 164 -4.3941 2.00000 165 -4.3365 2.00000 166 -4.3006 2.00000 167 -4.1425 2.00000 168 -4.1292 2.00000 169 -3.8041 2.00000 170 -3.7526 2.00000 171 -3.7361 2.00000 172 -3.6765 2.00000 173 -3.6336 2.00000 174 -3.5961 2.00000 175 -3.5351 2.00000 176 -3.5048 2.00000 177 -3.4611 2.00000 178 -3.4547 2.00000 179 -3.4140 2.00000 180 -3.3584 2.00000 181 -3.2759 2.00000 182 -3.2635 2.00000 183 -3.2566 2.00000 184 -3.2451 2.00000 185 -3.1989 2.00000 186 -3.1818 2.00000 187 -3.1604 2.00000 188 -3.1313 2.00000 189 -3.1306 2.00000 190 -3.1027 2.00000 191 -3.0484 2.00000 192 -2.9951 2.00000 193 -2.9779 2.00000 194 -2.9630 2.00000 195 -2.9156 2.00000 196 -2.8559 2.00000 197 -2.8497 2.00000 198 -2.8291 2.00000 199 -2.8248 2.00000 200 -2.7530 2.00000 201 -2.7506 2.00000 202 -2.6746 2.00000 203 -2.5967 2.00000 204 -2.5823 2.00000 205 -2.5649 2.00000 206 -2.5472 2.00000 207 -2.5314 2.00000 208 -2.5022 2.00000 209 -2.4192 2.00000 210 -2.3995 2.00000 211 -2.3290 2.00000 212 -2.2809 2.00000 213 -2.2649 2.00000 214 -2.2388 2.00000 215 -2.2073 2.00000 216 -2.1881 2.00000 217 -2.1400 2.00000 218 -2.1389 2.00000 219 -2.0583 2.00000 220 -2.0128 2.00000 221 -1.9899 2.00000 222 -1.9684 2.00000 223 -1.9116 2.00000 224 -1.7876 2.00000 225 -1.7775 2.00000 226 -1.7712 2.00000 227 -1.7366 2.00000 228 -1.7094 2.00000 229 -1.5904 2.00000 230 -1.5820 2.00000 231 -1.5349 2.00000 232 -1.5315 2.00000 233 -1.4948 2.00000 234 -1.4881 2.00000 235 -1.3954 2.00000 236 -1.3793 2.00000 237 -1.3071 2.00000 238 -1.2728 2.00000 239 -1.2476 2.00000 240 -1.2018 2.00000 241 -1.2005 2.00000 242 -1.1732 2.00000 243 -1.1676 2.00000 244 -1.1639 2.00000 245 -1.1303 2.00000 246 -1.0831 2.00000 247 -1.0812 2.00000 248 -1.0511 2.00000 249 -1.0401 2.00000 250 -1.0283 2.00000 251 -1.0256 2.00000 252 -0.9730 2.00000 253 -0.9557 2.00000 254 -0.9514 2.00000 255 -0.9420 2.00000 256 -0.9107 2.00000 257 -0.9019 2.00000 258 -0.8793 2.00000 259 -0.8790 2.00000 260 -0.8732 2.00000 261 -0.8444 2.00000 262 -0.8328 2.00000 263 -0.8226 2.00000 264 -0.8166 2.00000 265 -0.8028 2.00000 266 -0.7896 2.00000 267 -0.7440 2.00000 268 -0.7343 2.00000 269 -0.7138 2.00000 270 -0.7075 2.00000 271 -0.6600 2.00000 272 -0.6458 2.00000 273 -0.6440 2.00000 274 -0.6309 2.00000 275 -0.5747 2.00000 276 -0.5627 2.00000 277 -0.5566 2.00000 278 -0.5480 2.00000 279 -0.3613 2.00000 280 -0.3480 2.00000 281 4.6610 0.00000 282 5.7885 0.00000 283 6.0009 0.00000 284 6.3220 0.00000 285 6.4233 0.00000 286 6.5984 0.00000 287 6.6427 0.00000 288 6.7155 0.00000 289 6.8620 0.00000 290 6.9388 0.00000 291 7.0612 0.00000 292 7.1104 0.00000 293 7.1492 0.00000 294 7.2142 0.00000 295 7.2977 0.00000 296 7.3204 0.00000 297 7.3684 0.00000 298 7.4501 0.00000 299 7.5891 0.00000 300 7.6575 0.00000 301 7.6809 0.00000 302 7.6993 0.00000 303 7.7553 0.00000 304 7.7713 0.00000 305 7.7861 0.00000 306 7.8142 0.00000 307 7.8450 0.00000 308 7.9103 0.00000 309 7.9286 0.00000 310 7.9982 0.00000 311 8.0227 0.00000 312 8.0506 0.00000 313 8.0815 0.00000 314 8.0966 0.00000 315 8.1487 0.00000 316 8.1621 0.00000 317 8.1818 0.00000 318 8.1877 0.00000 319 8.2319 0.00000 320 8.2629 0.00000 321 8.2687 0.00000 322 8.2760 0.00000 323 8.3463 0.00000 324 8.4283 0.00000 325 8.4357 0.00000 326 8.4437 0.00000 327 8.4951 0.00000 328 8.5063 0.00000 329 8.5399 0.00000 330 8.6205 0.00000 331 8.6719 0.00000 332 8.6753 0.00000 333 8.7018 0.00000 334 8.7109 0.00000 335 8.7200 0.00000 336 8.7805 0.00000 337 8.8020 0.00000 338 8.8094 0.00000 339 8.9177 0.00000 340 8.9314 0.00000 341 8.9565 0.00000 342 8.9883 0.00000 343 9.0117 0.00000 344 9.0190 0.00000 345 9.0334 0.00000 346 9.0415 0.00000 347 9.1311 0.00000 348 9.1579 0.00000 349 9.1873 0.00000 350 9.2094 0.00000 351 9.2430 0.00000 352 9.2939 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9615 2.00000 2 -27.9615 2.00000 3 -27.6707 2.00000 4 -27.6707 2.00000 5 -27.5486 2.00000 6 -27.5486 2.00000 7 -27.5427 2.00000 8 -27.5427 2.00000 9 -23.4462 2.00000 10 -23.4383 2.00000 11 -23.3798 2.00000 12 -23.3749 2.00000 13 -23.1480 2.00000 14 -23.1414 2.00000 15 -23.0865 2.00000 16 -23.0828 2.00000 17 -19.9521 2.00000 18 -19.9124 2.00000 19 -19.9034 2.00000 20 -19.8617 2.00000 21 -19.7771 2.00000 22 -19.7561 2.00000 23 -19.7398 2.00000 24 -19.7369 2.00000 25 -19.6754 2.00000 26 -19.6498 2.00000 27 -19.6453 2.00000 28 -19.6445 2.00000 29 -19.5688 2.00000 30 -19.5572 2.00000 31 -19.5558 2.00000 32 -19.5465 2.00000 33 -19.5337 2.00000 34 -19.5313 2.00000 35 -19.4850 2.00000 36 -19.4846 2.00000 37 -19.2841 2.00000 38 -19.2485 2.00000 39 -19.2036 2.00000 40 -19.1990 2.00000 41 -19.1945 2.00000 42 -19.1867 2.00000 43 -19.1732 2.00000 44 -19.1686 2.00000 45 -19.1649 2.00000 46 -19.1562 2.00000 47 -19.1028 2.00000 48 -19.0835 2.00000 49 -19.0780 2.00000 50 -19.0515 2.00000 51 -18.9816 2.00000 52 -18.9461 2.00000 53 -18.9397 2.00000 54 -18.9300 2.00000 55 -18.8955 2.00000 56 -18.8819 2.00000 57 -18.8740 2.00000 58 -18.8710 2.00000 59 -18.8592 2.00000 60 -18.8367 2.00000 61 -18.8025 2.00000 62 -18.7771 2.00000 63 -13.4117 2.00000 64 -13.4116 2.00000 65 -12.8396 2.00000 66 -12.8389 2.00000 67 -12.7954 2.00000 68 -12.7949 2.00000 69 -12.7001 2.00000 70 -12.6996 2.00000 71 -11.4780 2.00000 72 -11.4776 2.00000 73 -11.4659 2.00000 74 -11.4650 2.00000 75 -11.4357 2.00000 76 -11.4355 2.00000 77 -11.2045 2.00000 78 -11.2044 2.00000 79 -11.1790 2.00000 80 -11.1787 2.00000 81 -11.1677 2.00000 82 -11.1672 2.00000 83 -11.1279 2.00000 84 -11.1278 2.00000 85 -11.0987 2.00000 86 -11.0986 2.00000 87 -11.0667 2.00000 88 -11.0666 2.00000 89 -11.0458 2.00000 90 -11.0454 2.00000 91 -11.0405 2.00000 92 -11.0403 2.00000 93 -11.0275 2.00000 94 -11.0275 2.00000 95 -9.4454 2.00000 96 -9.3096 2.00000 97 -9.2393 2.00000 98 -9.1129 2.00000 99 -9.0133 2.00000 100 -8.8866 2.00000 101 -8.7910 2.00000 102 -8.6794 2.00000 103 -8.0003 2.00000 104 -7.8713 2.00000 105 -7.8297 2.00000 106 -7.6860 2.00000 107 -7.6765 2.00000 108 -7.6578 2.00000 109 -7.6307 2.00000 110 -7.6302 2.00000 111 -7.5554 2.00000 112 -7.5516 2.00000 113 -7.4561 2.00000 114 -7.4286 2.00000 115 -7.4188 2.00000 116 -7.4116 2.00000 117 -7.3857 2.00000 118 -7.3780 2.00000 119 -7.2991 2.00000 120 -7.2934 2.00000 121 -7.2613 2.00000 122 -7.2206 2.00000 123 -7.1483 2.00000 124 -7.0744 2.00000 125 -7.0112 2.00000 126 -7.0023 2.00000 127 -6.9681 2.00000 128 -6.9281 2.00000 129 -6.7352 2.00000 130 -6.7117 2.00000 131 -6.6864 2.00000 132 -6.6465 2.00000 133 -6.5945 2.00000 134 -6.5780 2.00000 135 -6.5441 2.00000 136 -6.5029 2.00000 137 -6.4205 2.00000 138 -6.3717 2.00000 139 -6.3309 2.00000 140 -6.2452 2.00000 141 -6.2246 2.00000 142 -6.2082 2.00000 143 -6.0856 2.00000 144 -6.0835 2.00000 145 -5.9637 2.00000 146 -5.9458 2.00000 147 -5.7573 2.00000 148 -5.7344 2.00000 149 -5.3271 2.00000 150 -5.3054 2.00000 151 -5.1930 2.00000 152 -5.1424 2.00000 153 -4.9089 2.00000 154 -4.8949 2.00000 155 -4.8453 2.00000 156 -4.7891 2.00000 157 -4.7588 2.00000 158 -4.7175 2.00000 159 -4.5762 2.00000 160 -4.5663 2.00000 161 -4.5133 2.00000 162 -4.4939 2.00000 163 -4.4284 2.00000 164 -4.4150 2.00000 165 -4.3260 2.00000 166 -4.3259 2.00000 167 -4.1519 2.00000 168 -4.1245 2.00000 169 -3.8155 2.00000 170 -3.7670 2.00000 171 -3.7142 2.00000 172 -3.6744 2.00000 173 -3.6225 2.00000 174 -3.5943 2.00000 175 -3.5620 2.00000 176 -3.5120 2.00000 177 -3.4737 2.00000 178 -3.4496 2.00000 179 -3.4000 2.00000 180 -3.3807 2.00000 181 -3.2700 2.00000 182 -3.2631 2.00000 183 -3.2424 2.00000 184 -3.2237 2.00000 185 -3.1800 2.00000 186 -3.1692 2.00000 187 -3.1689 2.00000 188 -3.1582 2.00000 189 -3.1240 2.00000 190 -3.1010 2.00000 191 -3.0529 2.00000 192 -2.9787 2.00000 193 -2.9759 2.00000 194 -2.9433 2.00000 195 -2.9211 2.00000 196 -2.9020 2.00000 197 -2.8727 2.00000 198 -2.8433 2.00000 199 -2.8067 2.00000 200 -2.7454 2.00000 201 -2.6997 2.00000 202 -2.6906 2.00000 203 -2.5930 2.00000 204 -2.5742 2.00000 205 -2.5582 2.00000 206 -2.5545 2.00000 207 -2.5219 2.00000 208 -2.5081 2.00000 209 -2.4302 2.00000 210 -2.3970 2.00000 211 -2.3118 2.00000 212 -2.3110 2.00000 213 -2.2367 2.00000 214 -2.2327 2.00000 215 -2.2059 2.00000 216 -2.1869 2.00000 217 -2.1471 2.00000 218 -2.1254 2.00000 219 -2.1155 2.00000 220 -2.0065 2.00000 221 -1.9921 2.00000 222 -1.9596 2.00000 223 -1.8942 2.00000 224 -1.7882 2.00000 225 -1.7873 2.00000 226 -1.7742 2.00000 227 -1.7329 2.00000 228 -1.7226 2.00000 229 -1.5851 2.00000 230 -1.5838 2.00000 231 -1.5272 2.00000 232 -1.5225 2.00000 233 -1.5066 2.00000 234 -1.4574 2.00000 235 -1.3985 2.00000 236 -1.3882 2.00000 237 -1.3133 2.00000 238 -1.2657 2.00000 239 -1.2633 2.00000 240 -1.1972 2.00000 241 -1.1958 2.00000 242 -1.1729 2.00000 243 -1.1665 2.00000 244 -1.1450 2.00000 245 -1.1295 2.00000 246 -1.0976 2.00000 247 -1.0886 2.00000 248 -1.0782 2.00000 249 -1.0322 2.00000 250 -1.0140 2.00000 251 -1.0043 2.00000 252 -0.9882 2.00000 253 -0.9808 2.00000 254 -0.9700 2.00000 255 -0.9226 2.00000 256 -0.9164 2.00000 257 -0.9031 2.00000 258 -0.8885 2.00000 259 -0.8781 2.00000 260 -0.8564 2.00000 261 -0.8526 2.00000 262 -0.8270 2.00000 263 -0.8051 2.00000 264 -0.7865 2.00000 265 -0.7812 2.00000 266 -0.7713 2.00000 267 -0.7666 2.00000 268 -0.7618 2.00000 269 -0.7191 2.00000 270 -0.7174 2.00000 271 -0.6872 2.00000 272 -0.6513 2.00000 273 -0.6509 2.00000 274 -0.6213 2.00000 275 -0.5804 2.00000 276 -0.5689 2.00000 277 -0.5598 2.00000 278 -0.5050 2.00000 279 -0.3690 2.00000 280 -0.3589 2.00000 281 5.0240 0.00000 282 5.1701 0.00000 283 6.1020 0.00000 284 6.2009 0.00000 285 6.4481 0.00000 286 6.6374 0.00000 287 6.6509 0.00000 288 6.7642 0.00000 289 6.9177 0.00000 290 7.0159 0.00000 291 7.1124 0.00000 292 7.2000 0.00000 293 7.2587 0.00000 294 7.3008 0.00000 295 7.3137 0.00000 296 7.3446 0.00000 297 7.3900 0.00000 298 7.5145 0.00000 299 7.5603 0.00000 300 7.5715 0.00000 301 7.6404 0.00000 302 7.6453 0.00000 303 7.7121 0.00000 304 7.7520 0.00000 305 7.7862 0.00000 306 7.7936 0.00000 307 7.8790 0.00000 308 7.9219 0.00000 309 7.9300 0.00000 310 7.9520 0.00000 311 7.9792 0.00000 312 8.0214 0.00000 313 8.0559 0.00000 314 8.0577 0.00000 315 8.0914 0.00000 316 8.1149 0.00000 317 8.1558 0.00000 318 8.2063 0.00000 319 8.2169 0.00000 320 8.2557 0.00000 321 8.3287 0.00000 322 8.3361 0.00000 323 8.3616 0.00000 324 8.4200 0.00000 325 8.4395 0.00000 326 8.4742 0.00000 327 8.4903 0.00000 328 8.5020 0.00000 329 8.5445 0.00000 330 8.5603 0.00000 331 8.5615 0.00000 332 8.6511 0.00000 333 8.6592 0.00000 334 8.7124 0.00000 335 8.7311 0.00000 336 8.7936 0.00000 337 8.7973 0.00000 338 8.8556 0.00000 339 8.8700 0.00000 340 8.9372 0.00000 341 8.9515 0.00000 342 8.9925 0.00000 343 8.9994 0.00000 344 9.0306 0.00000 345 9.0385 0.00000 346 9.0589 0.00000 347 9.1380 0.00000 348 9.1743 0.00000 349 9.1912 0.00000 350 9.2098 0.00000 351 9.2359 0.00000 352 9.2412 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9615 2.00000 2 -27.9615 2.00000 3 -27.6707 2.00000 4 -27.6707 2.00000 5 -27.5487 2.00000 6 -27.5486 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4455 2.00000 10 -23.4391 2.00000 11 -23.3808 2.00000 12 -23.3741 2.00000 13 -23.1485 2.00000 14 -23.1409 2.00000 15 -23.0860 2.00000 16 -23.0834 2.00000 17 -19.9527 2.00000 18 -19.9118 2.00000 19 -19.9037 2.00000 20 -19.8610 2.00000 21 -19.7744 2.00000 22 -19.7569 2.00000 23 -19.7407 2.00000 24 -19.7389 2.00000 25 -19.6760 2.00000 26 -19.6482 2.00000 27 -19.6476 2.00000 28 -19.6445 2.00000 29 -19.5692 2.00000 30 -19.5577 2.00000 31 -19.5555 2.00000 32 -19.5431 2.00000 33 -19.5360 2.00000 34 -19.5313 2.00000 35 -19.4848 2.00000 36 -19.4848 2.00000 37 -19.2811 2.00000 38 -19.2507 2.00000 39 -19.2090 2.00000 40 -19.2021 2.00000 41 -19.1897 2.00000 42 -19.1877 2.00000 43 -19.1722 2.00000 44 -19.1704 2.00000 45 -19.1628 2.00000 46 -19.1578 2.00000 47 -19.0915 2.00000 48 -19.0871 2.00000 49 -19.0734 2.00000 50 -19.0599 2.00000 51 -18.9824 2.00000 52 -18.9461 2.00000 53 -18.9391 2.00000 54 -18.9307 2.00000 55 -18.8960 2.00000 56 -18.8808 2.00000 57 -18.8732 2.00000 58 -18.8720 2.00000 59 -18.8585 2.00000 60 -18.8371 2.00000 61 -18.8029 2.00000 62 -18.7771 2.00000 63 -13.4124 2.00000 64 -13.4109 2.00000 65 -12.8424 2.00000 66 -12.8361 2.00000 67 -12.7966 2.00000 68 -12.7935 2.00000 69 -12.7017 2.00000 70 -12.6981 2.00000 71 -11.4784 2.00000 72 -11.4774 2.00000 73 -11.4658 2.00000 74 -11.4651 2.00000 75 -11.4358 2.00000 76 -11.4355 2.00000 77 -11.2058 2.00000 78 -11.2029 2.00000 79 -11.1793 2.00000 80 -11.1764 2.00000 81 -11.1696 2.00000 82 -11.1679 2.00000 83 -11.1323 2.00000 84 -11.1223 2.00000 85 -11.1018 2.00000 86 -11.0971 2.00000 87 -11.0684 2.00000 88 -11.0648 2.00000 89 -11.0483 2.00000 90 -11.0419 2.00000 91 -11.0406 2.00000 92 -11.0406 2.00000 93 -11.0285 2.00000 94 -11.0267 2.00000 95 -9.4559 2.00000 96 -9.2752 2.00000 97 -9.2451 2.00000 98 -9.0935 2.00000 99 -9.0499 2.00000 100 -8.8694 2.00000 101 -8.8580 2.00000 102 -8.6242 2.00000 103 -8.0044 2.00000 104 -7.8562 2.00000 105 -7.8356 2.00000 106 -7.7140 2.00000 107 -7.6789 2.00000 108 -7.6558 2.00000 109 -7.6363 2.00000 110 -7.6172 2.00000 111 -7.6032 2.00000 112 -7.4676 2.00000 113 -7.4574 2.00000 114 -7.4371 2.00000 115 -7.4358 2.00000 116 -7.4167 2.00000 117 -7.3769 2.00000 118 -7.3513 2.00000 119 -7.2965 2.00000 120 -7.2767 2.00000 121 -7.2604 2.00000 122 -7.2574 2.00000 123 -7.1905 2.00000 124 -7.0757 2.00000 125 -7.0036 2.00000 126 -6.9774 2.00000 127 -6.9683 2.00000 128 -6.8819 2.00000 129 -6.8078 2.00000 130 -6.7551 2.00000 131 -6.6390 2.00000 132 -6.6247 2.00000 133 -6.6076 2.00000 134 -6.5604 2.00000 135 -6.5322 2.00000 136 -6.5161 2.00000 137 -6.4246 2.00000 138 -6.3700 2.00000 139 -6.3474 2.00000 140 -6.2363 2.00000 141 -6.2239 2.00000 142 -6.2013 2.00000 143 -6.0951 2.00000 144 -6.0776 2.00000 145 -5.9734 2.00000 146 -5.9333 2.00000 147 -5.7485 2.00000 148 -5.7445 2.00000 149 -5.3535 2.00000 150 -5.2563 2.00000 151 -5.2183 2.00000 152 -5.1379 2.00000 153 -4.9325 2.00000 154 -4.8979 2.00000 155 -4.8039 2.00000 156 -4.7931 2.00000 157 -4.7727 2.00000 158 -4.6738 2.00000 159 -4.6334 2.00000 160 -4.5569 2.00000 161 -4.4969 2.00000 162 -4.4889 2.00000 163 -4.4759 2.00000 164 -4.3686 2.00000 165 -4.3417 2.00000 166 -4.3316 2.00000 167 -4.1584 2.00000 168 -4.1192 2.00000 169 -3.8313 2.00000 170 -3.7425 2.00000 171 -3.7365 2.00000 172 -3.6688 2.00000 173 -3.6189 2.00000 174 -3.6179 2.00000 175 -3.5106 2.00000 176 -3.5066 2.00000 177 -3.5061 2.00000 178 -3.4121 2.00000 179 -3.4094 2.00000 180 -3.4005 2.00000 181 -3.3034 2.00000 182 -3.2643 2.00000 183 -3.2375 2.00000 184 -3.2278 2.00000 185 -3.1971 2.00000 186 -3.1657 2.00000 187 -3.1487 2.00000 188 -3.1442 2.00000 189 -3.1051 2.00000 190 -3.1002 2.00000 191 -3.0574 2.00000 192 -3.0043 2.00000 193 -2.9895 2.00000 194 -2.9371 2.00000 195 -2.9057 2.00000 196 -2.8843 2.00000 197 -2.8802 2.00000 198 -2.8271 2.00000 199 -2.7875 2.00000 200 -2.7462 2.00000 201 -2.7154 2.00000 202 -2.6652 2.00000 203 -2.5897 2.00000 204 -2.5854 2.00000 205 -2.5638 2.00000 206 -2.5528 2.00000 207 -2.5491 2.00000 208 -2.4911 2.00000 209 -2.4405 2.00000 210 -2.3947 2.00000 211 -2.3338 2.00000 212 -2.2825 2.00000 213 -2.2379 2.00000 214 -2.2225 2.00000 215 -2.2043 2.00000 216 -2.1919 2.00000 217 -2.1826 2.00000 218 -2.1221 2.00000 219 -2.0459 2.00000 220 -2.0221 2.00000 221 -1.9866 2.00000 222 -1.9711 2.00000 223 -1.9151 2.00000 224 -1.7964 2.00000 225 -1.7819 2.00000 226 -1.7714 2.00000 227 -1.7687 2.00000 228 -1.7101 2.00000 229 -1.5881 2.00000 230 -1.5704 2.00000 231 -1.5259 2.00000 232 -1.5147 2.00000 233 -1.5127 2.00000 234 -1.4515 2.00000 235 -1.3999 2.00000 236 -1.3826 2.00000 237 -1.3178 2.00000 238 -1.2621 2.00000 239 -1.2600 2.00000 240 -1.2323 2.00000 241 -1.2077 2.00000 242 -1.1819 2.00000 243 -1.1565 2.00000 244 -1.1540 2.00000 245 -1.1133 2.00000 246 -1.1108 2.00000 247 -1.0587 2.00000 248 -1.0544 2.00000 249 -1.0398 2.00000 250 -1.0299 2.00000 251 -1.0089 2.00000 252 -0.9897 2.00000 253 -0.9721 2.00000 254 -0.9426 2.00000 255 -0.9350 2.00000 256 -0.9022 2.00000 257 -0.9010 2.00000 258 -0.8855 2.00000 259 -0.8852 2.00000 260 -0.8751 2.00000 261 -0.8579 2.00000 262 -0.8459 2.00000 263 -0.8134 2.00000 264 -0.7987 2.00000 265 -0.7951 2.00000 266 -0.7692 2.00000 267 -0.7598 2.00000 268 -0.7229 2.00000 269 -0.7142 2.00000 270 -0.7000 2.00000 271 -0.6873 2.00000 272 -0.6692 2.00000 273 -0.6547 2.00000 274 -0.6202 2.00000 275 -0.5920 2.00000 276 -0.5697 2.00000 277 -0.5620 2.00000 278 -0.5042 2.00000 279 -0.3651 2.00000 280 -0.3532 2.00000 281 5.2156 0.00000 282 5.3950 0.00000 283 5.4298 0.00000 284 5.9969 0.00000 285 6.5792 0.00000 286 6.6495 0.00000 287 6.8732 0.00000 288 6.9247 0.00000 289 6.9793 0.00000 290 7.0876 0.00000 291 7.1332 0.00000 292 7.1431 0.00000 293 7.2852 0.00000 294 7.3467 0.00000 295 7.3535 0.00000 296 7.3780 0.00000 297 7.3886 0.00000 298 7.4259 0.00000 299 7.4466 0.00000 300 7.5437 0.00000 301 7.5968 0.00000 302 7.7182 0.00000 303 7.7584 0.00000 304 7.7801 0.00000 305 7.8061 0.00000 306 7.8500 0.00000 307 7.8713 0.00000 308 7.8935 0.00000 309 7.8965 0.00000 310 7.9595 0.00000 311 7.9963 0.00000 312 8.0030 0.00000 313 8.0430 0.00000 314 8.0529 0.00000 315 8.0862 0.00000 316 8.1172 0.00000 317 8.1383 0.00000 318 8.1622 0.00000 319 8.1747 0.00000 320 8.2533 0.00000 321 8.2606 0.00000 322 8.2913 0.00000 323 8.3846 0.00000 324 8.4301 0.00000 325 8.4351 0.00000 326 8.4778 0.00000 327 8.5051 0.00000 328 8.5283 0.00000 329 8.5467 0.00000 330 8.5766 0.00000 331 8.6428 0.00000 332 8.6924 0.00000 333 8.7328 0.00000 334 8.7333 0.00000 335 8.7490 0.00000 336 8.7562 0.00000 337 8.7836 0.00000 338 8.7925 0.00000 339 8.8118 0.00000 340 8.8551 0.00000 341 8.8926 0.00000 342 8.9391 0.00000 343 8.9418 0.00000 344 9.0105 0.00000 345 9.0500 0.00000 346 9.0611 0.00000 347 9.0770 0.00000 348 9.1366 0.00000 349 9.1637 0.00000 350 9.1759 0.00000 351 9.2375 0.00000 352 9.2432 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9615 2.00000 2 -27.9615 2.00000 3 -27.6707 2.00000 4 -27.6707 2.00000 5 -27.5487 2.00000 6 -27.5486 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4467 2.00000 10 -23.4371 2.00000 11 -23.3788 2.00000 12 -23.3756 2.00000 13 -23.1478 2.00000 14 -23.1423 2.00000 15 -23.0871 2.00000 16 -23.0824 2.00000 17 -19.9609 2.00000 18 -19.9245 2.00000 19 -19.8969 2.00000 20 -19.8487 2.00000 21 -19.7717 2.00000 22 -19.7676 2.00000 23 -19.7333 2.00000 24 -19.7332 2.00000 25 -19.6707 2.00000 26 -19.6560 2.00000 27 -19.6427 2.00000 28 -19.6414 2.00000 29 -19.5819 2.00000 30 -19.5764 2.00000 31 -19.5472 2.00000 32 -19.5376 2.00000 33 -19.5366 2.00000 34 -19.5142 2.00000 35 -19.4885 2.00000 36 -19.4829 2.00000 37 -19.2806 2.00000 38 -19.2449 2.00000 39 -19.1994 2.00000 40 -19.1994 2.00000 41 -19.1940 2.00000 42 -19.1852 2.00000 43 -19.1708 2.00000 44 -19.1699 2.00000 45 -19.1638 2.00000 46 -19.1513 2.00000 47 -19.1050 2.00000 48 -19.0953 2.00000 49 -19.0785 2.00000 50 -19.0504 2.00000 51 -18.9801 2.00000 52 -18.9458 2.00000 53 -18.9429 2.00000 54 -18.9330 2.00000 55 -18.8953 2.00000 56 -18.8825 2.00000 57 -18.8764 2.00000 58 -18.8739 2.00000 59 -18.8590 2.00000 60 -18.8352 2.00000 61 -18.8021 2.00000 62 -18.7773 2.00000 63 -13.4149 2.00000 64 -13.4144 2.00000 65 -12.8438 2.00000 66 -12.8380 2.00000 67 -12.7874 2.00000 68 -12.7859 2.00000 69 -12.7020 2.00000 70 -12.6974 2.00000 71 -11.4789 2.00000 72 -11.4782 2.00000 73 -11.4667 2.00000 74 -11.4647 2.00000 75 -11.4399 2.00000 76 -11.4392 2.00000 77 -11.2054 2.00000 78 -11.2024 2.00000 79 -11.1804 2.00000 80 -11.1759 2.00000 81 -11.1684 2.00000 82 -11.1682 2.00000 83 -11.1334 2.00000 84 -11.1235 2.00000 85 -11.1021 2.00000 86 -11.0959 2.00000 87 -11.0683 2.00000 88 -11.0647 2.00000 89 -11.0470 2.00000 90 -11.0426 2.00000 91 -11.0415 2.00000 92 -11.0410 2.00000 93 -11.0289 2.00000 94 -11.0258 2.00000 95 -9.4140 2.00000 96 -9.2216 2.00000 97 -9.2095 2.00000 98 -9.1112 2.00000 99 -9.0249 2.00000 100 -8.9068 2.00000 101 -8.8945 2.00000 102 -8.7354 2.00000 103 -7.9680 2.00000 104 -7.8950 2.00000 105 -7.8911 2.00000 106 -7.6934 2.00000 107 -7.6904 2.00000 108 -7.6709 2.00000 109 -7.6298 2.00000 110 -7.6023 2.00000 111 -7.5817 2.00000 112 -7.5008 2.00000 113 -7.4851 2.00000 114 -7.4594 2.00000 115 -7.4319 2.00000 116 -7.4079 2.00000 117 -7.3741 2.00000 118 -7.3406 2.00000 119 -7.3149 2.00000 120 -7.2898 2.00000 121 -7.2622 2.00000 122 -7.1752 2.00000 123 -7.1679 2.00000 124 -7.0938 2.00000 125 -7.0521 2.00000 126 -6.9385 2.00000 127 -6.8971 2.00000 128 -6.8822 2.00000 129 -6.7495 2.00000 130 -6.7263 2.00000 131 -6.6970 2.00000 132 -6.6471 2.00000 133 -6.5745 2.00000 134 -6.5691 2.00000 135 -6.5383 2.00000 136 -6.5001 2.00000 137 -6.3865 2.00000 138 -6.3421 2.00000 139 -6.3020 2.00000 140 -6.2793 2.00000 141 -6.2700 2.00000 142 -6.1622 2.00000 143 -6.1418 2.00000 144 -6.1330 2.00000 145 -5.9601 2.00000 146 -5.9456 2.00000 147 -5.7589 2.00000 148 -5.7224 2.00000 149 -5.3478 2.00000 150 -5.2691 2.00000 151 -5.1513 2.00000 152 -5.1273 2.00000 153 -4.9719 2.00000 154 -4.8838 2.00000 155 -4.8128 2.00000 156 -4.8125 2.00000 157 -4.7927 2.00000 158 -4.6558 2.00000 159 -4.6090 2.00000 160 -4.5706 2.00000 161 -4.5408 2.00000 162 -4.5147 2.00000 163 -4.4499 2.00000 164 -4.3616 2.00000 165 -4.3157 2.00000 166 -4.2811 2.00000 167 -4.2273 2.00000 168 -4.2059 2.00000 169 -3.8091 2.00000 170 -3.7905 2.00000 171 -3.7641 2.00000 172 -3.6327 2.00000 173 -3.5965 2.00000 174 -3.5581 2.00000 175 -3.4788 2.00000 176 -3.4451 2.00000 177 -3.4096 2.00000 178 -3.3507 2.00000 179 -3.3499 2.00000 180 -3.3193 2.00000 181 -3.3173 2.00000 182 -3.2478 2.00000 183 -3.2202 2.00000 184 -3.2091 2.00000 185 -3.1781 2.00000 186 -3.1754 2.00000 187 -3.1570 2.00000 188 -3.1436 2.00000 189 -3.1136 2.00000 190 -3.0970 2.00000 191 -3.0756 2.00000 192 -3.0679 2.00000 193 -3.0210 2.00000 194 -2.9761 2.00000 195 -2.9450 2.00000 196 -2.9125 2.00000 197 -2.9102 2.00000 198 -2.8667 2.00000 199 -2.8064 2.00000 200 -2.7886 2.00000 201 -2.7283 2.00000 202 -2.6566 2.00000 203 -2.6371 2.00000 204 -2.6182 2.00000 205 -2.6175 2.00000 206 -2.6069 2.00000 207 -2.5503 2.00000 208 -2.5328 2.00000 209 -2.4179 2.00000 210 -2.4042 2.00000 211 -2.3117 2.00000 212 -2.2673 2.00000 213 -2.2471 2.00000 214 -2.2258 2.00000 215 -2.1947 2.00000 216 -2.1946 2.00000 217 -2.1415 2.00000 218 -2.0396 2.00000 219 -2.0178 2.00000 220 -1.9896 2.00000 221 -1.9586 2.00000 222 -1.9582 2.00000 223 -1.8832 2.00000 224 -1.8004 2.00000 225 -1.7710 2.00000 226 -1.7707 2.00000 227 -1.7466 2.00000 228 -1.7426 2.00000 229 -1.5598 2.00000 230 -1.5583 2.00000 231 -1.5259 2.00000 232 -1.5236 2.00000 233 -1.5097 2.00000 234 -1.4725 2.00000 235 -1.4212 2.00000 236 -1.4005 2.00000 237 -1.3088 2.00000 238 -1.2939 2.00000 239 -1.2622 2.00000 240 -1.2039 2.00000 241 -1.1807 2.00000 242 -1.1646 2.00000 243 -1.1595 2.00000 244 -1.1529 2.00000 245 -1.1345 2.00000 246 -1.1003 2.00000 247 -1.0696 2.00000 248 -1.0479 2.00000 249 -1.0385 2.00000 250 -1.0331 2.00000 251 -0.9931 2.00000 252 -0.9663 2.00000 253 -0.9546 2.00000 254 -0.9511 2.00000 255 -0.9389 2.00000 256 -0.9159 2.00000 257 -0.9036 2.00000 258 -0.9001 2.00000 259 -0.8839 2.00000 260 -0.8790 2.00000 261 -0.8692 2.00000 262 -0.8533 2.00000 263 -0.8295 2.00000 264 -0.8230 2.00000 265 -0.8018 2.00000 266 -0.7868 2.00000 267 -0.7544 2.00000 268 -0.7529 2.00000 269 -0.7326 2.00000 270 -0.7180 2.00000 271 -0.7085 2.00000 272 -0.6573 2.00000 273 -0.6538 2.00000 274 -0.6400 2.00000 275 -0.5805 2.00000 276 -0.5760 2.00000 277 -0.5557 2.00000 278 -0.5524 2.00000 279 -0.3648 2.00000 280 -0.3397 2.00000 281 5.2506 0.00000 282 5.4461 0.00000 283 6.2295 0.00000 284 6.2453 0.00000 285 6.3415 0.00000 286 6.4366 0.00000 287 6.6208 0.00000 288 6.7886 0.00000 289 6.8060 0.00000 290 6.8742 0.00000 291 7.0172 0.00000 292 7.0723 0.00000 293 7.1123 0.00000 294 7.1477 0.00000 295 7.2777 0.00000 296 7.3122 0.00000 297 7.3174 0.00000 298 7.3390 0.00000 299 7.3826 0.00000 300 7.6101 0.00000 301 7.6149 0.00000 302 7.6241 0.00000 303 7.7261 0.00000 304 7.7706 0.00000 305 7.7774 0.00000 306 7.8334 0.00000 307 7.8809 0.00000 308 7.9474 0.00000 309 7.9590 0.00000 310 8.0461 0.00000 311 8.0546 0.00000 312 8.0550 0.00000 313 8.0638 0.00000 314 8.0865 0.00000 315 8.1138 0.00000 316 8.1889 0.00000 317 8.2354 0.00000 318 8.2365 0.00000 319 8.2583 0.00000 320 8.2997 0.00000 321 8.3413 0.00000 322 8.3981 0.00000 323 8.4226 0.00000 324 8.4355 0.00000 325 8.4758 0.00000 326 8.4999 0.00000 327 8.5472 0.00000 328 8.5890 0.00000 329 8.5976 0.00000 330 8.5982 0.00000 331 8.6096 0.00000 332 8.7609 0.00000 333 8.7910 0.00000 334 8.7912 0.00000 335 8.7917 0.00000 336 8.7925 0.00000 337 8.8429 0.00000 338 8.8784 0.00000 339 8.8988 0.00000 340 8.9018 0.00000 341 8.9208 0.00000 342 8.9581 0.00000 343 8.9723 0.00000 344 8.9789 0.00000 345 9.0860 0.00000 346 9.0970 0.00000 347 9.1070 0.00000 348 9.1264 0.00000 349 9.1267 0.00000 350 9.1343 0.00000 351 9.2388 0.00000 352 9.2699 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9615 2.00000 2 -27.9615 2.00000 3 -27.6707 2.00000 4 -27.6707 2.00000 5 -27.5486 2.00000 6 -27.5486 2.00000 7 -27.5427 2.00000 8 -27.5427 2.00000 9 -23.4459 2.00000 10 -23.4380 2.00000 11 -23.3798 2.00000 12 -23.3748 2.00000 13 -23.1484 2.00000 14 -23.1418 2.00000 15 -23.0867 2.00000 16 -23.0829 2.00000 17 -19.9607 2.00000 18 -19.9249 2.00000 19 -19.8970 2.00000 20 -19.8493 2.00000 21 -19.7691 2.00000 22 -19.7661 2.00000 23 -19.7360 2.00000 24 -19.7352 2.00000 25 -19.6676 2.00000 26 -19.6563 2.00000 27 -19.6445 2.00000 28 -19.6435 2.00000 29 -19.5790 2.00000 30 -19.5784 2.00000 31 -19.5489 2.00000 32 -19.5377 2.00000 33 -19.5333 2.00000 34 -19.5177 2.00000 35 -19.4859 2.00000 36 -19.4839 2.00000 37 -19.2776 2.00000 38 -19.2479 2.00000 39 -19.2038 2.00000 40 -19.1970 2.00000 41 -19.1942 2.00000 42 -19.1861 2.00000 43 -19.1722 2.00000 44 -19.1693 2.00000 45 -19.1643 2.00000 46 -19.1518 2.00000 47 -19.1010 2.00000 48 -19.0837 2.00000 49 -19.0831 2.00000 50 -19.0568 2.00000 51 -18.9814 2.00000 52 -18.9451 2.00000 53 -18.9427 2.00000 54 -18.9334 2.00000 55 -18.8960 2.00000 56 -18.8817 2.00000 57 -18.8768 2.00000 58 -18.8736 2.00000 59 -18.8584 2.00000 60 -18.8359 2.00000 61 -18.8024 2.00000 62 -18.7773 2.00000 63 -13.4148 2.00000 64 -13.4145 2.00000 65 -12.8411 2.00000 66 -12.8409 2.00000 67 -12.7869 2.00000 68 -12.7863 2.00000 69 -12.6996 2.00000 70 -12.6995 2.00000 71 -11.4789 2.00000 72 -11.4785 2.00000 73 -11.4661 2.00000 74 -11.4653 2.00000 75 -11.4397 2.00000 76 -11.4394 2.00000 77 -11.2040 2.00000 78 -11.2040 2.00000 79 -11.1794 2.00000 80 -11.1789 2.00000 81 -11.1677 2.00000 82 -11.1672 2.00000 83 -11.1290 2.00000 84 -11.1289 2.00000 85 -11.0986 2.00000 86 -11.0986 2.00000 87 -11.0664 2.00000 88 -11.0664 2.00000 89 -11.0452 2.00000 90 -11.0449 2.00000 91 -11.0414 2.00000 92 -11.0412 2.00000 93 -11.0273 2.00000 94 -11.0272 2.00000 95 -9.4140 2.00000 96 -9.2211 2.00000 97 -9.2078 2.00000 98 -9.1040 2.00000 99 -9.0274 2.00000 100 -8.9162 2.00000 101 -8.8964 2.00000 102 -8.7308 2.00000 103 -7.9669 2.00000 104 -7.8982 2.00000 105 -7.8890 2.00000 106 -7.6993 2.00000 107 -7.6977 2.00000 108 -7.6449 2.00000 109 -7.6342 2.00000 110 -7.6020 2.00000 111 -7.5727 2.00000 112 -7.5605 2.00000 113 -7.4944 2.00000 114 -7.4283 2.00000 115 -7.4038 2.00000 116 -7.3855 2.00000 117 -7.3722 2.00000 118 -7.3691 2.00000 119 -7.3009 2.00000 120 -7.2856 2.00000 121 -7.2611 2.00000 122 -7.1883 2.00000 123 -7.1741 2.00000 124 -7.0921 2.00000 125 -7.0608 2.00000 126 -6.9318 2.00000 127 -6.8908 2.00000 128 -6.8832 2.00000 129 -6.7557 2.00000 130 -6.7271 2.00000 131 -6.6989 2.00000 132 -6.6727 2.00000 133 -6.5720 2.00000 134 -6.5504 2.00000 135 -6.5312 2.00000 136 -6.5280 2.00000 137 -6.3690 2.00000 138 -6.3076 2.00000 139 -6.3040 2.00000 140 -6.3015 2.00000 141 -6.2661 2.00000 142 -6.1565 2.00000 143 -6.1486 2.00000 144 -6.1423 2.00000 145 -5.9575 2.00000 146 -5.9465 2.00000 147 -5.7489 2.00000 148 -5.7333 2.00000 149 -5.3224 2.00000 150 -5.2799 2.00000 151 -5.1551 2.00000 152 -5.1490 2.00000 153 -4.9293 2.00000 154 -4.9241 2.00000 155 -4.8282 2.00000 156 -4.7937 2.00000 157 -4.7430 2.00000 158 -4.7200 2.00000 159 -4.5727 2.00000 160 -4.5531 2.00000 161 -4.5516 2.00000 162 -4.5262 2.00000 163 -4.4216 2.00000 164 -4.4116 2.00000 165 -4.3139 2.00000 166 -4.2882 2.00000 167 -4.2318 2.00000 168 -4.2012 2.00000 169 -3.8171 2.00000 170 -3.7934 2.00000 171 -3.7532 2.00000 172 -3.6152 2.00000 173 -3.5881 2.00000 174 -3.5805 2.00000 175 -3.4910 2.00000 176 -3.4293 2.00000 177 -3.3876 2.00000 178 -3.3518 2.00000 179 -3.3456 2.00000 180 -3.3437 2.00000 181 -3.3268 2.00000 182 -3.2336 2.00000 183 -3.2224 2.00000 184 -3.2203 2.00000 185 -3.1898 2.00000 186 -3.1716 2.00000 187 -3.1619 2.00000 188 -3.1237 2.00000 189 -3.1120 2.00000 190 -3.0940 2.00000 191 -3.0787 2.00000 192 -3.0466 2.00000 193 -3.0372 2.00000 194 -2.9543 2.00000 195 -2.9373 2.00000 196 -2.9227 2.00000 197 -2.8939 2.00000 198 -2.8533 2.00000 199 -2.7941 2.00000 200 -2.7895 2.00000 201 -2.7290 2.00000 202 -2.7227 2.00000 203 -2.6405 2.00000 204 -2.6339 2.00000 205 -2.6090 2.00000 206 -2.5841 2.00000 207 -2.5536 2.00000 208 -2.5448 2.00000 209 -2.4096 2.00000 210 -2.3793 2.00000 211 -2.2984 2.00000 212 -2.2759 2.00000 213 -2.2464 2.00000 214 -2.2407 2.00000 215 -2.1907 2.00000 216 -2.1730 2.00000 217 -2.1650 2.00000 218 -2.0534 2.00000 219 -2.0304 2.00000 220 -1.9761 2.00000 221 -1.9707 2.00000 222 -1.9394 2.00000 223 -1.8905 2.00000 224 -1.7973 2.00000 225 -1.7803 2.00000 226 -1.7691 2.00000 227 -1.7592 2.00000 228 -1.7498 2.00000 229 -1.5616 2.00000 230 -1.5526 2.00000 231 -1.5329 2.00000 232 -1.5178 2.00000 233 -1.4845 2.00000 234 -1.4731 2.00000 235 -1.4249 2.00000 236 -1.3928 2.00000 237 -1.3131 2.00000 238 -1.3041 2.00000 239 -1.2585 2.00000 240 -1.2023 2.00000 241 -1.1798 2.00000 242 -1.1691 2.00000 243 -1.1568 2.00000 244 -1.1565 2.00000 245 -1.1205 2.00000 246 -1.1097 2.00000 247 -1.0832 2.00000 248 -1.0411 2.00000 249 -1.0323 2.00000 250 -1.0059 2.00000 251 -1.0058 2.00000 252 -0.9861 2.00000 253 -0.9730 2.00000 254 -0.9646 2.00000 255 -0.9507 2.00000 256 -0.9200 2.00000 257 -0.8940 2.00000 258 -0.8830 2.00000 259 -0.8758 2.00000 260 -0.8673 2.00000 261 -0.8526 2.00000 262 -0.8278 2.00000 263 -0.8167 2.00000 264 -0.8077 2.00000 265 -0.8020 2.00000 266 -0.7902 2.00000 267 -0.7807 2.00000 268 -0.7791 2.00000 269 -0.7236 2.00000 270 -0.7167 2.00000 271 -0.6984 2.00000 272 -0.6842 2.00000 273 -0.6484 2.00000 274 -0.6440 2.00000 275 -0.6126 2.00000 276 -0.5781 2.00000 277 -0.5673 2.00000 278 -0.4996 2.00000 279 -0.3649 2.00000 280 -0.3567 2.00000 281 5.4230 0.00000 282 5.6724 0.00000 283 5.8076 0.00000 284 5.8833 0.00000 285 6.4083 0.00000 286 6.4823 0.00000 287 6.6158 0.00000 288 6.7693 0.00000 289 6.7784 0.00000 290 6.9096 0.00000 291 7.0851 0.00000 292 7.0973 0.00000 293 7.1945 0.00000 294 7.2623 0.00000 295 7.3142 0.00000 296 7.3376 0.00000 297 7.3740 0.00000 298 7.4617 0.00000 299 7.5192 0.00000 300 7.5264 0.00000 301 7.5919 0.00000 302 7.6283 0.00000 303 7.6431 0.00000 304 7.7870 0.00000 305 7.8338 0.00000 306 7.8380 0.00000 307 7.9124 0.00000 308 7.9134 0.00000 309 7.9253 0.00000 310 7.9576 0.00000 311 8.0391 0.00000 312 8.0506 0.00000 313 8.0595 0.00000 314 8.1101 0.00000 315 8.1325 0.00000 316 8.1814 0.00000 317 8.2107 0.00000 318 8.2219 0.00000 319 8.2531 0.00000 320 8.2618 0.00000 321 8.3727 0.00000 322 8.3856 0.00000 323 8.3984 0.00000 324 8.4435 0.00000 325 8.4785 0.00000 326 8.4945 0.00000 327 8.5157 0.00000 328 8.5332 0.00000 329 8.5654 0.00000 330 8.5775 0.00000 331 8.6436 0.00000 332 8.6592 0.00000 333 8.6639 0.00000 334 8.7387 0.00000 335 8.7918 0.00000 336 8.8081 0.00000 337 8.8087 0.00000 338 8.8192 0.00000 339 8.8594 0.00000 340 8.9161 0.00000 341 8.9344 0.00000 342 9.0186 0.00000 343 9.0616 0.00000 344 9.0644 0.00000 345 9.1002 0.00000 346 9.1266 0.00000 347 9.1482 0.00000 348 9.1683 0.00000 349 9.1694 0.00000 350 9.1877 0.00000 351 9.2043 0.00000 352 9.2890 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9615 2.00000 2 -27.9615 2.00000 3 -27.6707 2.00000 4 -27.6707 2.00000 5 -27.5487 2.00000 6 -27.5486 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4451 2.00000 10 -23.4388 2.00000 11 -23.3806 2.00000 12 -23.3739 2.00000 13 -23.1489 2.00000 14 -23.1413 2.00000 15 -23.0862 2.00000 16 -23.0835 2.00000 17 -19.9611 2.00000 18 -19.9243 2.00000 19 -19.8975 2.00000 20 -19.8480 2.00000 21 -19.7674 2.00000 22 -19.7664 2.00000 23 -19.7405 2.00000 24 -19.7350 2.00000 25 -19.6635 2.00000 26 -19.6566 2.00000 27 -19.6451 2.00000 28 -19.6450 2.00000 29 -19.5793 2.00000 30 -19.5785 2.00000 31 -19.5505 2.00000 32 -19.5337 2.00000 33 -19.5331 2.00000 34 -19.5218 2.00000 35 -19.4864 2.00000 36 -19.4821 2.00000 37 -19.2743 2.00000 38 -19.2499 2.00000 39 -19.2091 2.00000 40 -19.1994 2.00000 41 -19.1897 2.00000 42 -19.1867 2.00000 43 -19.1733 2.00000 44 -19.1677 2.00000 45 -19.1662 2.00000 46 -19.1525 2.00000 47 -19.0895 2.00000 48 -19.0857 2.00000 49 -19.0814 2.00000 50 -19.0629 2.00000 51 -18.9812 2.00000 52 -18.9458 2.00000 53 -18.9430 2.00000 54 -18.9340 2.00000 55 -18.8967 2.00000 56 -18.8807 2.00000 57 -18.8771 2.00000 58 -18.8734 2.00000 59 -18.8574 2.00000 60 -18.8364 2.00000 61 -18.8026 2.00000 62 -18.7773 2.00000 63 -13.4152 2.00000 64 -13.4141 2.00000 65 -12.8435 2.00000 66 -12.8384 2.00000 67 -12.7881 2.00000 68 -12.7850 2.00000 69 -12.7019 2.00000 70 -12.6972 2.00000 71 -11.4789 2.00000 72 -11.4786 2.00000 73 -11.4675 2.00000 74 -11.4639 2.00000 75 -11.4397 2.00000 76 -11.4395 2.00000 77 -11.2054 2.00000 78 -11.2025 2.00000 79 -11.1800 2.00000 80 -11.1768 2.00000 81 -11.1692 2.00000 82 -11.1679 2.00000 83 -11.1340 2.00000 84 -11.1229 2.00000 85 -11.1017 2.00000 86 -11.0970 2.00000 87 -11.0688 2.00000 88 -11.0641 2.00000 89 -11.0472 2.00000 90 -11.0422 2.00000 91 -11.0422 2.00000 92 -11.0408 2.00000 93 -11.0289 2.00000 94 -11.0257 2.00000 95 -9.4139 2.00000 96 -9.2196 2.00000 97 -9.2057 2.00000 98 -9.0959 2.00000 99 -9.0338 2.00000 100 -8.9182 2.00000 101 -8.9042 2.00000 102 -8.7257 2.00000 103 -7.9686 2.00000 104 -7.8970 2.00000 105 -7.8876 2.00000 106 -7.7131 2.00000 107 -7.6838 2.00000 108 -7.6525 2.00000 109 -7.6342 2.00000 110 -7.6111 2.00000 111 -7.5946 2.00000 112 -7.5005 2.00000 113 -7.4942 2.00000 114 -7.4515 2.00000 115 -7.4248 2.00000 116 -7.3889 2.00000 117 -7.3651 2.00000 118 -7.3205 2.00000 119 -7.3073 2.00000 120 -7.2778 2.00000 121 -7.2730 2.00000 122 -7.2144 2.00000 123 -7.1709 2.00000 124 -7.1050 2.00000 125 -7.0485 2.00000 126 -6.9233 2.00000 127 -6.8865 2.00000 128 -6.8663 2.00000 129 -6.7672 2.00000 130 -6.7582 2.00000 131 -6.6900 2.00000 132 -6.6288 2.00000 133 -6.6124 2.00000 134 -6.6106 2.00000 135 -6.5182 2.00000 136 -6.4921 2.00000 137 -6.3436 2.00000 138 -6.3079 2.00000 139 -6.3057 2.00000 140 -6.3033 2.00000 141 -6.2650 2.00000 142 -6.1811 2.00000 143 -6.1422 2.00000 144 -6.1312 2.00000 145 -5.9718 2.00000 146 -5.9292 2.00000 147 -5.7458 2.00000 148 -5.7421 2.00000 149 -5.3332 2.00000 150 -5.2220 2.00000 151 -5.1967 2.00000 152 -5.1455 2.00000 153 -4.9472 2.00000 154 -4.9172 2.00000 155 -4.8310 2.00000 156 -4.7961 2.00000 157 -4.7800 2.00000 158 -4.6537 2.00000 159 -4.5887 2.00000 160 -4.5439 2.00000 161 -4.5411 2.00000 162 -4.5355 2.00000 163 -4.4597 2.00000 164 -4.4005 2.00000 165 -4.3090 2.00000 166 -4.2957 2.00000 167 -4.2282 2.00000 168 -4.2070 2.00000 169 -3.8099 2.00000 170 -3.7928 2.00000 171 -3.7675 2.00000 172 -3.6126 2.00000 173 -3.6077 2.00000 174 -3.5486 2.00000 175 -3.4724 2.00000 176 -3.4155 2.00000 177 -3.3789 2.00000 178 -3.3787 2.00000 179 -3.3499 2.00000 180 -3.3381 2.00000 181 -3.3102 2.00000 182 -3.2693 2.00000 183 -3.2365 2.00000 184 -3.2055 2.00000 185 -3.1679 2.00000 186 -3.1619 2.00000 187 -3.1594 2.00000 188 -3.1396 2.00000 189 -3.0991 2.00000 190 -3.0883 2.00000 191 -3.0756 2.00000 192 -3.0507 2.00000 193 -3.0274 2.00000 194 -2.9728 2.00000 195 -2.9520 2.00000 196 -2.9496 2.00000 197 -2.8939 2.00000 198 -2.8264 2.00000 199 -2.8098 2.00000 200 -2.7771 2.00000 201 -2.7206 2.00000 202 -2.7080 2.00000 203 -2.6410 2.00000 204 -2.6351 2.00000 205 -2.6165 2.00000 206 -2.5670 2.00000 207 -2.5504 2.00000 208 -2.5394 2.00000 209 -2.4476 2.00000 210 -2.3663 2.00000 211 -2.2863 2.00000 212 -2.2799 2.00000 213 -2.2458 2.00000 214 -2.2449 2.00000 215 -2.1922 2.00000 216 -2.1680 2.00000 217 -2.1648 2.00000 218 -2.0642 2.00000 219 -2.0141 2.00000 220 -1.9845 2.00000 221 -1.9745 2.00000 222 -1.9506 2.00000 223 -1.8931 2.00000 224 -1.7923 2.00000 225 -1.7914 2.00000 226 -1.7733 2.00000 227 -1.7728 2.00000 228 -1.7466 2.00000 229 -1.5540 2.00000 230 -1.5509 2.00000 231 -1.5356 2.00000 232 -1.5155 2.00000 233 -1.4730 2.00000 234 -1.4700 2.00000 235 -1.4163 2.00000 236 -1.3903 2.00000 237 -1.3135 2.00000 238 -1.2934 2.00000 239 -1.2476 2.00000 240 -1.2358 2.00000 241 -1.1986 2.00000 242 -1.1923 2.00000 243 -1.1613 2.00000 244 -1.1548 2.00000 245 -1.1319 2.00000 246 -1.1218 2.00000 247 -1.0582 2.00000 248 -1.0561 2.00000 249 -1.0227 2.00000 250 -1.0035 2.00000 251 -1.0001 2.00000 252 -0.9726 2.00000 253 -0.9539 2.00000 254 -0.9263 2.00000 255 -0.9260 2.00000 256 -0.9128 2.00000 257 -0.9065 2.00000 258 -0.9043 2.00000 259 -0.8836 2.00000 260 -0.8613 2.00000 261 -0.8610 2.00000 262 -0.8411 2.00000 263 -0.8368 2.00000 264 -0.8134 2.00000 265 -0.8087 2.00000 266 -0.7922 2.00000 267 -0.7614 2.00000 268 -0.7503 2.00000 269 -0.7256 2.00000 270 -0.7235 2.00000 271 -0.7010 2.00000 272 -0.6643 2.00000 273 -0.6530 2.00000 274 -0.6471 2.00000 275 -0.6344 2.00000 276 -0.6016 2.00000 277 -0.5577 2.00000 278 -0.4985 2.00000 279 -0.3578 2.00000 280 -0.3539 2.00000 281 5.5159 0.00000 282 5.6957 0.00000 283 5.9451 0.00000 284 5.9987 0.00000 285 6.0680 0.00000 286 6.2117 0.00000 287 6.3933 0.00000 288 6.6998 0.00000 289 6.9964 0.00000 290 7.0169 0.00000 291 7.1832 0.00000 292 7.2111 0.00000 293 7.2328 0.00000 294 7.3099 0.00000 295 7.3361 0.00000 296 7.3806 0.00000 297 7.3904 0.00000 298 7.4054 0.00000 299 7.4569 0.00000 300 7.5812 0.00000 301 7.5996 0.00000 302 7.6681 0.00000 303 7.7657 0.00000 304 7.7815 0.00000 305 7.7873 0.00000 306 7.8537 0.00000 307 7.8752 0.00000 308 7.8963 0.00000 309 7.9402 0.00000 310 7.9939 0.00000 311 8.0100 0.00000 312 8.0731 0.00000 313 8.0781 0.00000 314 8.1278 0.00000 315 8.1394 0.00000 316 8.1443 0.00000 317 8.1721 0.00000 318 8.2465 0.00000 319 8.2535 0.00000 320 8.2654 0.00000 321 8.3090 0.00000 322 8.3437 0.00000 323 8.3867 0.00000 324 8.4068 0.00000 325 8.4152 0.00000 326 8.4470 0.00000 327 8.4722 0.00000 328 8.5657 0.00000 329 8.5674 0.00000 330 8.5814 0.00000 331 8.6161 0.00000 332 8.6434 0.00000 333 8.7175 0.00000 334 8.7597 0.00000 335 8.7917 0.00000 336 8.8004 0.00000 337 8.8006 0.00000 338 8.8637 0.00000 339 8.8793 0.00000 340 8.9099 0.00000 341 8.9110 0.00000 342 8.9349 0.00000 343 8.9529 0.00000 344 9.0645 0.00000 345 9.0700 0.00000 346 9.1416 0.00000 347 9.1788 0.00000 348 9.2341 0.00000 349 9.2452 0.00000 350 9.2582 0.00000 351 9.2774 0.00000 352 9.2853 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.158 -2.165 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.719 0.000 -0.000 -16.473 0.000 -0.000 -0.001 -0.001 0.000 -16.722 0.001 0.000 -16.476 0.001 -0.001 -0.002 -0.000 0.001 -16.721 -0.000 0.001 -16.476 0.000 0.000 -16.473 0.000 -0.000 -16.224 0.000 -0.000 -0.001 -0.001 0.000 -16.476 0.001 0.000 -16.227 0.001 -0.001 -0.002 -0.000 0.001 -16.476 -0.000 0.001 -16.226 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.026 0.000 0.019 0.027 0.000 0.000 0.001 -0.001 0.001 -0.006 0.226 0.000 0.090 0.018 0.000 -0.078 -0.003 0.000 0.000 0.000 -0.001 -0.001 0.000 0.000 3.438 0.000 0.000 -1.406 0.000 0.000 0.037 0.009 0.000 0.000 0.000 -0.018 0.090 0.000 3.243 0.006 0.000 -1.251 0.005 0.000 0.000 0.034 -0.013 -0.005 -0.026 0.018 0.000 0.006 3.322 0.000 0.005 -1.316 0.000 0.000 -0.018 -0.008 -0.011 0.000 0.000 -1.406 0.000 0.000 1.386 0.000 0.000 -0.029 -0.008 0.000 0.000 0.000 0.019 -0.078 0.000 -1.251 0.005 0.000 1.268 -0.016 0.000 0.000 -0.028 0.014 0.005 0.027 -0.003 0.000 0.005 -1.316 0.000 -0.016 1.320 0.000 0.000 0.014 0.008 0.012 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.018 0.000 -0.028 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.005 -0.011 0.000 0.005 0.012 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998277 Edisp (eV): -12.73888 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.37105 1161.37105 1161.37105 Ewald -5456.30893 -8343.94772 -7270.58685 0.00000 -0.00000 388.06153 Hartree 5808.60480 3863.87371 4343.43680 0.00001 0.00000 256.42928 E(xc) -2509.79096 -2514.22581 -2510.83202 0.00015 0.00003 1.24722 Local -8646.54109 -4019.91471 -5364.19551 0.00171 -0.00001 -621.66871 n-local -688.35578 -697.13059 -688.34061 -0.01458 -0.00022 -1.90695 augment 157.43066 170.46899 155.90666 -0.00074 -0.00035 -0.58161 Kinetic 10187.07208 10394.36949 10187.11282 0.06344 0.00137 -22.08389 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.88645 -14.98322 -13.67104 -0.00000 0.00000 0.37919 ------------------------------------------------------------------------------------- Total -0.40461 -0.11881 0.20129 0.00000 0.00000 -0.12394 in kB -0.43601 -0.12803 0.21691 0.00000 0.00000 -0.13356 external pressure = -0.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.81 direct lattice vectors reciprocal lattice vectors 19.742846583 0.000000000 -0.089683944 0.050672150 -0.062559228 0.004599337 9.871423291 7.992426005 -0.044841972 0.000000000 0.125118456 0.000000000 -0.855600025 0.000000000 9.426378167 0.000482102 0.000000000 0.106129042 length of vectors 19.743050281 12.701412600 9.465128459 0.080637942 0.125118456 0.106130137 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.873E-05 0.473E+02 0.128E+03 0.398E-11 -.478E+02 0.608E+00 0.000E+00 0.520E+00 0.645E-04 0.626E-06 0.139E-02 0.128E+03 -.873E-05 -.473E+02 -.128E+03 -.478E-11 0.478E+02 -.608E+00 0.000E+00 -.520E+00 -.645E-04 -.626E-06 -.139E-02 -.133E+03 0.875E-07 0.585E+02 0.132E+03 0.266E-10 -.586E+02 0.529E+00 -.169E-20 0.892E-01 0.155E-02 -.554E-06 -.855E-03 0.133E+03 -.875E-07 -.585E+02 -.132E+03 -.225E-10 0.586E+02 -.529E+00 0.169E-20 -.892E-01 -.155E-02 0.554E-06 0.855E-03 -.373E+02 -.788E+02 -.641E+02 0.368E+02 0.782E+02 0.647E+02 0.488E+00 0.586E+00 -.446E+00 0.410E-03 -.374E-02 -.989E-04 0.373E+02 -.788E+02 0.641E+02 -.368E+02 0.782E+02 -.647E+02 -.488E+00 0.586E+00 0.446E+00 -.410E-03 -.374E-02 0.990E-04 0.373E+02 0.788E+02 0.641E+02 -.368E+02 -.782E+02 -.647E+02 -.488E+00 -.586E+00 0.446E+00 -.410E-03 0.374E-02 0.989E-04 -.373E+02 0.788E+02 -.641E+02 0.368E+02 -.782E+02 0.647E+02 0.488E+00 -.586E+00 -.446E+00 0.410E-03 0.374E-02 -.990E-04 -.682E-12 -.368E-13 -.218E-11 0.248E-13 -.964E-13 0.396E-13 0.505E-28 0.000E+00 -.202E-27 0.422E-12 -.105E-11 0.750E-13 0.122E-13 0.154E-12 0.374E-14 0.589E-12 -.282E-11 -.461E-12 0.177E-27 0.000E+00 -.202E-27 -.694E-12 -.111E-12 0.617E-12 -.797E-13 0.131E-14 -.193E-13 -.260E-12 -.197E-13 -.329E-12 0.126E-27 0.000E+00 -.202E-27 -.689E-12 0.654E-12 0.545E-12 -.510E-12 -.364E-12 0.186E-11 -.404E-13 0.878E-13 -.934E-13 0.631E-29 0.000E+00 0.000E+00 0.222E-12 0.223E-12 -.612E-12 -.152E+01 0.132E+01 0.139E+01 0.145E+01 -.121E+01 -.177E+01 0.964E-01 -.755E-01 0.413E+00 -.107E-03 -.109E-03 0.611E-03 0.152E+01 0.132E+01 -.139E+01 -.145E+01 -.121E+01 0.177E+01 -.964E-01 -.755E-01 -.413E+00 0.107E-03 -.109E-03 -.611E-03 0.152E+01 -.132E+01 -.139E+01 -.145E+01 0.121E+01 0.177E+01 -.964E-01 0.755E-01 -.413E+00 0.107E-03 0.109E-03 -.611E-03 -.152E+01 -.132E+01 0.139E+01 0.145E+01 0.121E+01 -.177E+01 0.964E-01 0.755E-01 0.413E+00 -.107E-03 0.109E-03 0.611E-03 -.547E+02 -.552E+00 -.267E+01 0.536E+02 -.127E+01 0.339E+01 0.106E+01 0.176E+01 -.707E+00 -.867E-03 -.133E-02 0.129E-02 0.547E+02 -.552E+00 0.267E+01 -.536E+02 -.127E+01 -.339E+01 -.106E+01 0.176E+01 0.707E+00 0.867E-03 -.133E-02 -.129E-02 0.547E+02 0.552E+00 0.267E+01 -.536E+02 0.127E+01 -.339E+01 -.106E+01 -.176E+01 0.707E+00 0.867E-03 0.133E-02 -.129E-02 -.547E+02 0.552E+00 -.267E+01 0.536E+02 0.127E+01 0.339E+01 0.106E+01 -.176E+01 -.707E+00 -.867E-03 0.133E-02 0.129E-02 0.516E+02 0.318E+01 0.107E+02 -.540E+02 -.190E+01 -.108E+02 0.242E+01 -.126E+01 0.566E-01 0.282E-02 0.477E-03 -.111E-03 -.516E+02 0.318E+01 -.107E+02 0.540E+02 -.190E+01 0.108E+02 -.242E+01 -.126E+01 -.566E-01 -.282E-02 0.476E-03 0.112E-03 -.516E+02 -.318E+01 -.107E+02 0.540E+02 0.190E+01 0.108E+02 -.242E+01 0.126E+01 -.566E-01 -.282E-02 -.477E-03 0.111E-03 0.516E+02 -.318E+01 0.107E+02 -.540E+02 0.190E+01 -.108E+02 0.242E+01 0.126E+01 0.566E-01 0.282E-02 -.476E-03 -.112E-03 0.116E+02 -.425E-05 -.527E+02 -.120E+02 -.166E-11 0.530E+02 0.385E+00 0.000E+00 -.248E+00 -.481E-02 -.264E-06 0.207E-02 -.116E+02 0.425E-05 0.527E+02 0.120E+02 0.125E-11 -.530E+02 -.385E+00 0.000E+00 0.248E+00 0.481E-02 0.264E-06 -.207E-02 0.336E+02 -.437E-06 0.722E+02 -.342E+02 0.166E-11 -.727E+02 0.643E+00 0.000E+00 0.553E+00 0.107E-02 -.595E-06 0.544E-02 -.336E+02 0.437E-06 -.722E+02 0.342E+02 -.230E-11 0.727E+02 -.643E+00 0.000E+00 -.553E+00 -.107E-02 0.595E-06 -.544E-02 0.182E+02 -.786E+02 0.294E+02 -.185E+02 0.788E+02 -.297E+02 0.316E+00 -.740E-01 0.278E+00 -.280E-02 -.621E-03 0.842E-03 -.182E+02 -.786E+02 -.294E+02 0.185E+02 0.788E+02 0.297E+02 -.316E+00 -.740E-01 -.278E+00 0.280E-02 -.622E-03 -.842E-03 -.182E+02 0.786E+02 -.294E+02 0.185E+02 -.788E+02 0.297E+02 -.316E+00 0.740E-01 -.278E+00 0.280E-02 0.621E-03 -.842E-03 0.182E+02 0.786E+02 0.294E+02 -.185E+02 -.788E+02 -.297E+02 0.316E+00 0.740E-01 0.278E+00 -.280E-02 0.622E-03 0.842E-03 0.244E+02 -.217E+03 0.971E+02 -.347E+02 0.252E+03 -.116E+03 0.104E+02 -.355E+02 0.194E+02 0.235E-02 -.471E-02 0.149E-02 -.244E+02 -.217E+03 -.971E+02 0.347E+02 0.252E+03 0.116E+03 -.104E+02 -.355E+02 -.194E+02 -.235E-02 -.472E-02 -.149E-02 -.244E+02 0.217E+03 -.971E+02 0.347E+02 -.252E+03 0.116E+03 -.104E+02 0.355E+02 -.194E+02 -.235E-02 0.471E-02 -.149E-02 0.244E+02 0.217E+03 0.971E+02 -.347E+02 -.252E+03 -.116E+03 0.104E+02 0.355E+02 0.194E+02 0.235E-02 0.472E-02 0.149E-02 0.894E+01 0.228E+03 0.111E+03 -.177E+02 -.264E+03 -.133E+03 0.877E+01 0.364E+02 0.216E+02 -.128E-03 0.117E-02 0.120E-02 -.894E+01 0.228E+03 -.111E+03 0.177E+02 -.264E+03 0.133E+03 -.877E+01 0.364E+02 -.216E+02 0.127E-03 0.117E-02 -.120E-02 -.894E+01 -.228E+03 -.111E+03 0.177E+02 0.264E+03 0.133E+03 -.877E+01 -.364E+02 -.216E+02 0.128E-03 -.117E-02 -.120E-02 0.894E+01 -.228E+03 0.111E+03 -.177E+02 0.264E+03 -.133E+03 0.877E+01 -.364E+02 0.216E+02 -.127E-03 -.117E-02 0.120E-02 0.356E+02 0.444E+01 -.233E+03 -.499E+02 -.524E+01 0.274E+03 0.143E+02 0.791E+00 -.415E+02 -.201E-03 -.168E-02 -.112E-02 -.356E+02 0.444E+01 0.233E+03 0.499E+02 -.524E+01 -.274E+03 -.143E+02 0.791E+00 0.415E+02 0.201E-03 -.168E-02 0.112E-02 -.356E+02 -.444E+01 0.233E+03 0.499E+02 0.524E+01 -.274E+03 -.143E+02 -.791E+00 0.415E+02 0.201E-03 0.168E-02 0.112E-02 0.356E+02 -.444E+01 -.233E+03 -.499E+02 0.524E+01 0.274E+03 0.143E+02 -.791E+00 -.415E+02 -.201E-03 0.168E-02 -.112E-02 -.112E+02 -.200E+03 0.107E+03 0.247E+01 0.234E+03 -.125E+03 0.877E+01 -.338E+02 0.180E+02 0.109E-02 -.273E-02 0.180E-02 0.112E+02 -.200E+03 -.107E+03 -.247E+01 0.234E+03 0.125E+03 -.877E+01 -.338E+02 -.180E+02 -.109E-02 -.273E-02 -.180E-02 0.112E+02 0.200E+03 -.107E+03 -.247E+01 -.234E+03 0.125E+03 -.877E+01 0.338E+02 -.180E+02 -.109E-02 0.273E-02 -.180E-02 -.112E+02 0.200E+03 0.107E+03 0.247E+01 -.234E+03 -.125E+03 0.877E+01 0.338E+02 0.180E+02 0.109E-02 0.273E-02 0.180E-02 0.135E+02 0.197E+03 0.106E+03 -.245E+02 -.229E+03 -.123E+03 0.110E+02 0.323E+02 0.171E+02 0.107E-02 0.276E-02 -.135E-02 -.135E+02 0.197E+03 -.106E+03 0.245E+02 -.229E+03 0.123E+03 -.110E+02 0.323E+02 -.171E+02 -.107E-02 0.277E-02 0.135E-02 -.135E+02 -.197E+03 -.106E+03 0.245E+02 0.229E+03 0.123E+03 -.110E+02 -.323E+02 -.171E+02 -.107E-02 -.276E-02 0.135E-02 0.135E+02 -.197E+03 0.106E+03 -.245E+02 0.229E+03 -.123E+03 0.110E+02 -.323E+02 0.171E+02 0.107E-02 -.277E-02 -.135E-02 0.272E+02 -.860E+00 -.223E+03 -.399E+02 0.158E+01 0.262E+03 0.128E+02 -.680E+00 -.392E+02 0.472E-03 0.626E-03 -.160E-02 -.272E+02 -.860E+00 0.223E+03 0.399E+02 0.158E+01 -.262E+03 -.128E+02 -.680E+00 0.392E+02 -.472E-03 0.626E-03 0.160E-02 -.272E+02 0.860E+00 0.223E+03 0.399E+02 -.158E+01 -.262E+03 -.128E+02 0.680E+00 0.392E+02 -.472E-03 -.626E-03 0.160E-02 0.272E+02 0.860E+00 -.223E+03 -.399E+02 -.158E+01 0.262E+03 0.128E+02 0.680E+00 -.392E+02 0.472E-03 -.626E-03 -.160E-02 -.247E+03 -.491E+02 -.110E+02 0.287E+03 0.555E+02 0.150E+02 -.404E+02 -.639E+01 -.400E+01 -.418E-02 0.386E-03 0.278E-04 0.247E+03 -.491E+02 0.110E+02 -.287E+03 0.555E+02 -.150E+02 0.404E+02 -.639E+01 0.400E+01 0.418E-02 0.386E-03 -.279E-04 0.247E+03 0.491E+02 0.110E+02 -.287E+03 -.555E+02 -.150E+02 0.404E+02 0.639E+01 0.400E+01 0.418E-02 -.386E-03 -.278E-04 -.247E+03 0.491E+02 -.110E+02 0.287E+03 -.555E+02 0.150E+02 -.404E+02 0.639E+01 -.400E+01 -.418E-02 -.386E-03 0.279E-04 -.274E+03 0.193E+02 -.114E+01 0.321E+03 -.208E+02 0.172E+01 -.473E+02 0.143E+01 -.598E+00 -.406E-02 0.443E-03 -.223E-03 0.274E+03 0.193E+02 0.114E+01 -.321E+03 -.208E+02 -.172E+01 0.473E+02 0.143E+01 0.598E+00 0.406E-02 0.444E-03 0.223E-03 0.274E+03 -.193E+02 0.114E+01 -.321E+03 0.208E+02 -.172E+01 0.473E+02 -.143E+01 0.598E+00 0.406E-02 -.443E-03 0.223E-03 -.274E+03 -.193E+02 -.114E+01 0.321E+03 0.208E+02 0.172E+01 -.473E+02 -.143E+01 -.598E+00 -.406E-02 -.444E-03 -.223E-03 -.677E+01 -.473E-06 -.117E+03 -.867E+01 -.167E-11 0.852E+02 0.154E+02 0.271E-19 0.321E+02 -.549E-02 -.131E-06 0.223E-02 0.677E+01 0.473E-06 0.117E+03 0.867E+01 -.112E-10 -.852E+02 -.154E+02 -.271E-19 -.321E+02 0.549E-02 0.131E-06 -.223E-02 -.128E+01 0.564E-05 -.103E+03 -.222E+01 -.362E-11 0.697E+02 0.353E+01 0.000E+00 0.331E+02 -.842E-03 0.216E-06 -.597E-03 0.128E+01 -.564E-05 0.103E+03 0.222E+01 0.301E-11 -.697E+02 -.353E+01 0.000E+00 -.331E+02 0.842E-03 -.216E-06 0.597E-03 0.218E+02 0.523E+02 0.621E+00 -.278E+02 -.196E+02 -.977E+01 0.600E+01 -.326E+02 0.917E+01 0.387E-02 0.287E-02 0.419E-02 -.218E+02 0.523E+02 -.621E+00 0.278E+02 -.196E+02 0.977E+01 -.600E+01 -.326E+02 -.917E+01 -.387E-02 0.287E-02 -.419E-02 -.218E+02 -.523E+02 -.621E+00 0.278E+02 0.196E+02 0.977E+01 -.600E+01 0.326E+02 -.917E+01 -.387E-02 -.287E-02 -.419E-02 0.218E+02 -.523E+02 0.621E+00 -.278E+02 0.196E+02 -.977E+01 0.600E+01 0.326E+02 0.917E+01 0.387E-02 -.287E-02 0.419E-02 0.197E+02 -.109E+03 0.139E+03 -.566E+02 0.104E+03 -.155E+03 0.369E+02 0.562E+01 0.158E+02 -.203E-02 -.295E-04 0.686E-02 -.197E+02 -.109E+03 -.139E+03 0.566E+02 0.104E+03 0.155E+03 -.369E+02 0.562E+01 -.158E+02 0.203E-02 -.294E-04 -.686E-02 -.197E+02 0.109E+03 -.139E+03 0.566E+02 -.104E+03 0.155E+03 -.369E+02 -.562E+01 -.158E+02 0.203E-02 0.295E-04 -.686E-02 0.197E+02 0.109E+03 0.139E+03 -.566E+02 -.104E+03 -.155E+03 0.369E+02 -.562E+01 0.158E+02 -.203E-02 0.294E-04 0.686E-02 0.250E+02 0.109E+03 0.960E+02 -.622E+02 -.978E+02 -.968E+02 0.372E+02 -.116E+02 0.830E+00 -.233E-02 0.210E-02 -.373E-02 -.250E+02 0.109E+03 -.960E+02 0.622E+02 -.978E+02 0.968E+02 -.372E+02 -.116E+02 -.830E+00 0.233E-02 0.210E-02 0.373E-02 -.250E+02 -.109E+03 -.960E+02 0.622E+02 0.978E+02 0.968E+02 -.372E+02 0.116E+02 -.830E+00 0.233E-02 -.210E-02 0.373E-02 0.250E+02 -.109E+03 0.960E+02 -.622E+02 0.978E+02 -.968E+02 0.372E+02 0.116E+02 0.830E+00 -.233E-02 -.210E-02 -.373E-02 -.189E+02 0.342E+02 -.279E+02 0.407E+02 -.126E+02 0.406E+02 -.217E+02 -.217E+02 -.128E+02 -.194E-02 -.154E-02 0.167E-02 0.189E+02 0.342E+02 0.279E+02 -.407E+02 -.126E+02 -.406E+02 0.217E+02 -.217E+02 0.128E+02 0.194E-02 -.154E-02 -.167E-02 0.189E+02 -.342E+02 0.279E+02 -.407E+02 0.126E+02 -.406E+02 0.217E+02 0.217E+02 0.128E+02 0.194E-02 0.154E-02 -.167E-02 -.189E+02 -.342E+02 -.279E+02 0.407E+02 0.126E+02 0.406E+02 -.217E+02 0.217E+02 -.128E+02 -.194E-02 0.154E-02 0.167E-02 0.321E+02 0.779E-05 -.504E+02 -.601E+02 0.302E-11 0.276E+02 0.280E+02 0.271E-19 0.228E+02 0.107E-02 0.648E-06 0.887E-03 -.321E+02 -.779E-05 0.504E+02 0.601E+02 -.329E-11 -.276E+02 -.280E+02 -.271E-19 -.228E+02 -.107E-02 -.648E-06 -.887E-03 -.734E+02 -.765E-05 -.337E+02 0.813E+02 -.336E-12 0.349E+02 -.793E+01 0.000E+00 -.119E+01 0.155E-03 -.570E-07 0.190E-03 0.734E+02 0.765E-05 0.337E+02 -.813E+02 -.140E-11 -.349E+02 0.793E+01 0.000E+00 0.119E+01 -.155E-03 0.570E-07 -.190E-03 0.292E+02 0.248E-06 -.931E+02 -.329E+02 -.521E-13 0.101E+03 0.372E+01 0.000E+00 -.759E+01 -.249E-03 -.315E-07 0.671E-04 -.292E+02 -.248E-06 0.931E+02 0.329E+02 -.113E-11 -.101E+03 -.372E+01 0.000E+00 0.759E+01 0.249E-03 0.315E-07 -.671E-04 -.524E+02 -.290E-06 -.384E+02 0.590E+02 0.243E-12 0.413E+02 -.666E+01 0.000E+00 -.293E+01 -.349E-03 0.450E-07 -.289E-03 0.524E+02 0.290E-06 0.384E+02 -.590E+02 -.329E-12 -.413E+02 0.666E+01 0.000E+00 0.293E+01 0.349E-03 -.450E-07 0.289E-03 0.491E+02 0.258E-05 -.875E+02 -.543E+02 -.752E-12 0.941E+02 0.527E+01 0.000E+00 -.658E+01 -.926E-04 0.181E-07 -.118E-03 -.491E+02 -.258E-05 0.875E+02 0.543E+02 0.611E-12 -.941E+02 -.527E+01 0.000E+00 0.658E+01 0.926E-04 -.181E-07 0.118E-03 -.357E+02 0.279E+02 -.484E+02 0.401E+02 -.300E+02 0.536E+02 -.435E+01 0.199E+01 -.518E+01 -.830E-04 0.234E-03 -.279E-03 0.357E+02 0.279E+02 0.484E+02 -.401E+02 -.300E+02 -.536E+02 0.435E+01 0.199E+01 0.518E+01 0.831E-04 0.234E-03 0.280E-03 0.357E+02 -.279E+02 0.484E+02 -.401E+02 0.300E+02 -.536E+02 0.435E+01 -.199E+01 0.518E+01 0.830E-04 -.234E-03 0.279E-03 -.357E+02 -.279E+02 -.484E+02 0.401E+02 0.300E+02 0.536E+02 -.435E+01 -.199E+01 -.518E+01 -.831E-04 -.234E-03 -.280E-03 0.383E+02 0.658E+02 0.219E+02 -.423E+02 -.719E+02 -.240E+02 0.395E+01 0.614E+01 0.210E+01 -.125E-03 -.859E-04 0.681E-04 -.383E+02 0.658E+02 -.219E+02 0.423E+02 -.719E+02 0.240E+02 -.395E+01 0.614E+01 -.210E+01 0.124E-03 -.855E-04 -.682E-04 -.383E+02 -.658E+02 -.219E+02 0.423E+02 0.719E+02 0.240E+02 -.395E+01 -.614E+01 -.210E+01 0.125E-03 0.859E-04 -.681E-04 0.383E+02 -.658E+02 0.219E+02 -.423E+02 0.719E+02 -.240E+02 0.395E+01 -.614E+01 0.210E+01 -.124E-03 0.855E-04 0.682E-04 -.617E+02 -.169E+02 0.483E+02 0.686E+02 0.163E+02 -.524E+02 -.684E+01 0.662E+00 0.403E+01 0.357E-03 -.143E-03 0.255E-04 0.617E+02 -.169E+02 -.483E+02 -.686E+02 0.163E+02 0.524E+02 0.684E+01 0.662E+00 -.403E+01 -.357E-03 -.143E-03 -.255E-04 0.617E+02 0.169E+02 -.483E+02 -.686E+02 -.163E+02 0.524E+02 0.684E+01 -.662E+00 -.403E+01 -.357E-03 0.143E-03 -.255E-04 -.617E+02 0.169E+02 0.483E+02 0.686E+02 -.163E+02 -.524E+02 -.684E+01 -.662E+00 0.403E+01 0.357E-03 0.143E-03 0.255E-04 -.244E+02 -.462E+02 -.243E+02 0.262E+02 0.498E+02 0.311E+02 -.183E+01 -.360E+01 -.676E+01 -.103E-03 -.131E-03 0.268E-03 0.244E+02 -.462E+02 0.243E+02 -.262E+02 0.498E+02 -.311E+02 0.183E+01 -.360E+01 0.676E+01 0.103E-03 -.131E-03 -.268E-03 0.244E+02 0.462E+02 0.243E+02 -.262E+02 -.498E+02 -.311E+02 0.183E+01 0.360E+01 0.676E+01 0.103E-03 0.131E-03 -.268E-03 -.244E+02 0.462E+02 -.243E+02 0.262E+02 -.498E+02 0.311E+02 -.183E+01 0.360E+01 -.676E+01 -.103E-03 0.131E-03 0.268E-03 -.497E+02 0.236E+02 0.645E+02 0.549E+02 -.234E+02 -.710E+02 -.527E+01 -.244E+00 0.650E+01 -.569E-03 0.258E-03 0.216E-03 0.497E+02 0.236E+02 -.645E+02 -.549E+02 -.234E+02 0.710E+02 0.527E+01 -.244E+00 -.650E+01 0.568E-03 0.258E-03 -.216E-03 0.497E+02 -.236E+02 -.645E+02 -.549E+02 0.234E+02 0.710E+02 0.527E+01 0.244E+00 -.650E+01 0.569E-03 -.258E-03 -.216E-03 -.497E+02 -.236E+02 0.645E+02 0.549E+02 0.234E+02 -.710E+02 -.527E+01 0.244E+00 0.650E+01 -.568E-03 -.258E-03 0.216E-03 -.341E+02 0.544E+02 -.237E+02 0.373E+02 -.589E+02 0.296E+02 -.315E+01 0.446E+01 -.596E+01 -.250E-03 0.289E-03 -.453E-03 0.341E+02 0.544E+02 0.237E+02 -.373E+02 -.589E+02 -.296E+02 0.315E+01 0.446E+01 0.596E+01 0.250E-03 0.289E-03 0.453E-03 0.341E+02 -.544E+02 0.237E+02 -.373E+02 0.589E+02 -.296E+02 0.315E+01 -.446E+01 0.596E+01 0.250E-03 -.289E-03 0.453E-03 -.341E+02 -.544E+02 -.237E+02 0.373E+02 0.589E+02 0.296E+02 -.315E+01 -.446E+01 -.596E+01 -.250E-03 -.289E-03 -.453E-03 -.149E+01 0.803E+02 -.310E+01 0.205E+01 -.880E+02 0.252E+01 -.595E+00 0.764E+01 0.576E+00 -.143E-03 -.258E-03 0.107E-03 0.149E+01 0.803E+02 0.310E+01 -.205E+01 -.880E+02 -.252E+01 0.595E+00 0.764E+01 -.576E+00 0.143E-03 -.258E-03 -.107E-03 0.149E+01 -.803E+02 0.310E+01 -.205E+01 0.880E+02 -.252E+01 0.595E+00 -.764E+01 -.576E+00 0.143E-03 0.258E-03 -.107E-03 -.149E+01 -.803E+02 -.310E+01 0.205E+01 0.880E+02 0.252E+01 -.595E+00 -.764E+01 0.576E+00 -.143E-03 0.258E-03 0.107E-03 0.450E+02 -.120E+02 0.216E+02 -.518E+02 0.139E+02 -.254E+02 0.671E+01 -.189E+01 0.380E+01 -.609E-03 0.242E-03 -.264E-04 -.450E+02 -.120E+02 -.216E+02 0.518E+02 0.139E+02 0.254E+02 -.671E+01 -.189E+01 -.380E+01 0.609E-03 0.242E-03 0.264E-04 -.450E+02 0.120E+02 -.216E+02 0.518E+02 -.139E+02 0.254E+02 -.671E+01 0.189E+01 -.380E+01 0.609E-03 -.242E-03 0.264E-04 0.450E+02 0.120E+02 0.216E+02 -.518E+02 -.139E+02 -.254E+02 0.671E+01 0.189E+01 0.380E+01 -.609E-03 -.242E-03 -.264E-04 -.595E+02 0.375E-05 0.153E+02 0.665E+02 0.336E-12 -.177E+02 -.704E+01 0.000E+00 0.240E+01 0.163E-03 0.114E-06 -.780E-04 0.595E+02 -.375E-05 -.153E+02 -.665E+02 -.305E-12 0.177E+02 0.704E+01 0.000E+00 -.240E+01 -.163E-03 -.114E-06 0.780E-04 0.133E+02 0.133E-05 -.792E+02 -.137E+02 0.574E-12 0.873E+02 0.447E+00 0.000E+00 -.808E+01 -.170E-03 0.363E-07 0.540E-03 -.133E+02 -.133E-05 0.792E+02 0.137E+02 -.661E-12 -.873E+02 -.447E+00 0.000E+00 0.808E+01 0.170E-03 -.363E-07 -.540E-03 ----------------------------------------------------------------------------------------------- -.201E-09 0.169E-10 0.322E-09 0.222E-12 -.719E-13 -.284E-12 -.810E-14 0.115E-13 -.142E-13 0.433E-11 -.247E-10 -.941E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38790 0.00000 3.91180 0.001368 -0.000000 0.006725 5.49935 0.00000 5.42489 -0.001368 -0.000000 -0.006725 2.97597 0.00000 8.71490 -0.004742 -0.000000 0.009002 15.91128 0.00000 0.62179 0.004742 -0.000000 -0.009002 22.86239 4.96452 7.83414 0.010212 -0.002612 -0.003669 15.76770 4.96452 1.41287 -0.010212 -0.002612 0.003669 5.89628 3.02790 1.45771 -0.010212 0.002612 0.003669 12.99097 3.02790 7.87898 0.010212 0.002612 -0.003669 9.44362 0.00000 4.66835 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50791 3.99621 4.69077 0.000000 -0.000000 0.000000 14.37933 3.99621 4.64593 0.000000 -0.000000 0.000000 19.55385 4.00514 2.22776 0.022473 0.007332 0.046023 19.07624 4.00514 7.01925 -0.022473 0.007332 -0.046023 9.20482 3.98729 7.06409 -0.022473 -0.007332 -0.046023 9.68243 3.98729 2.27261 0.022473 -0.007332 0.046023 21.20604 5.28241 4.75967 -0.020044 -0.071237 0.027542 17.42406 5.28241 4.48734 0.020044 -0.071237 -0.027542 7.55263 2.71002 4.53218 0.020044 0.071237 -0.027542 11.33461 2.71002 4.80451 -0.020044 0.071237 0.027542 16.95577 2.73096 9.23844 0.088517 0.016940 -0.007999 21.67432 2.73096 0.00857 -0.088517 0.016940 0.007999 11.80290 5.26147 0.05341 -0.088517 -0.016940 0.007999 7.08435 5.26147 9.28328 0.088517 -0.016940 -0.007999 3.90305 0.00000 2.51261 -0.002301 -0.000000 -0.004210 14.98419 0.00000 6.82409 0.002301 -0.000000 0.004210 2.23210 0.00000 5.64589 0.008325 -0.000000 0.015688 16.65514 0.00000 3.69080 -0.008325 -0.000000 -0.015688 23.26289 6.19320 1.20699 -0.014915 0.009798 -0.008625 15.36720 6.19320 8.04002 0.014915 0.009798 0.008625 5.49578 1.79922 8.08486 0.014915 -0.009798 0.008625 13.39147 1.79922 1.25183 -0.014915 -0.009798 -0.008625 20.34357 3.85890 8.58955 0.040071 0.011133 -0.011097 18.28652 3.85890 0.65746 -0.040071 0.011133 0.011097 8.41510 4.13353 0.70230 -0.040071 -0.011133 0.011097 10.47215 4.13353 8.63439 0.040071 -0.011133 -0.011097 20.79454 4.15385 3.89440 0.010841 -0.015998 -0.017168 17.83556 4.15385 5.35262 -0.010841 -0.015998 0.017168 7.96413 3.83858 5.39746 -0.010841 0.015998 0.017168 10.92311 3.83858 3.93924 0.010841 0.015998 -0.017168 20.62873 5.12417 6.10763 -0.041128 0.005562 0.009640 18.00136 5.12417 3.13938 0.041128 0.005562 -0.009640 8.12994 2.86825 3.18422 0.041128 -0.005562 -0.009640 10.75731 2.86825 6.15247 -0.041128 -0.005562 0.009640 20.75911 6.57580 4.13788 0.027143 0.023522 0.041942 17.87098 6.57580 5.10913 -0.027143 0.023522 -0.041942 7.99956 1.41662 5.15397 -0.027143 -0.023522 -0.041942 10.88769 1.41662 4.18273 0.027143 -0.023522 0.041942 20.29591 1.44243 8.85223 0.029274 -0.064009 -0.068599 18.33418 1.44243 0.39478 -0.029274 -0.064009 0.068599 8.46276 6.55000 0.43962 -0.029274 0.064009 0.068599 10.42449 6.55000 8.89707 0.029274 0.064009 -0.068599 21.13844 2.91494 1.38807 0.043762 0.032959 0.072815 17.49165 2.91494 7.85894 -0.043762 0.032959 -0.072815 7.62023 5.07749 7.90378 -0.043762 -0.032959 -0.072815 11.26701 5.07749 1.43292 0.043762 -0.032959 0.072815 22.69211 5.35370 4.86551 0.016963 0.031105 -0.030261 15.93799 5.35370 4.38150 -0.016963 0.031105 0.030261 6.06656 2.63873 4.42634 -0.016963 -0.031105 0.030261 12.82068 2.63873 4.91035 0.016963 -0.031105 -0.030261 3.40069 2.68260 0.10651 -0.004858 -0.009831 0.013985 15.48656 2.68260 9.23018 0.004858 -0.009831 -0.013985 25.35798 5.30983 9.18534 0.004858 0.009831 -0.013985 13.27211 5.30983 0.06167 -0.004858 0.009831 0.013985 0.73179 0.00000 1.95107 -0.019538 -0.000000 -0.018669 18.15546 0.00000 7.38563 0.019538 -0.000000 0.018669 9.97427 0.00000 6.62430 0.021053 -0.000000 0.013875 8.91298 0.00000 2.71240 -0.021053 -0.000000 -0.013875 3.56780 2.74778 6.05924 0.007420 0.005337 -0.006847 15.31945 2.74778 3.27745 -0.007420 0.005337 0.006847 25.19087 5.24465 3.23261 -0.007420 -0.005337 0.006847 13.43922 5.24465 6.01440 0.007420 -0.005337 -0.006847 20.26171 5.81100 1.50478 0.006138 -0.010772 -0.010770 18.36838 5.81100 7.74223 -0.006138 -0.010772 0.010770 8.49696 2.18143 7.78707 -0.006138 0.010772 0.010770 10.39029 2.18143 1.54963 0.006138 0.010772 -0.010770 19.75659 2.23499 6.17438 0.006235 0.011237 -0.003877 18.87350 2.23499 3.07263 -0.006235 0.011237 0.003877 9.00208 5.75743 3.11747 -0.006235 -0.011237 0.003877 9.88517 5.75743 6.21922 0.006235 -0.011237 -0.003877 3.61469 2.99526 3.15062 -0.010906 -0.043012 -0.006493 15.27256 2.99526 6.18607 0.010906 -0.043012 0.006493 25.14398 4.99717 6.14123 0.010906 0.043012 0.006493 13.48611 4.99717 3.10578 -0.010906 0.043012 -0.006493 12.20967 0.00000 7.93577 0.026903 -0.000000 0.043558 6.67758 0.00000 1.40092 -0.026903 -0.000000 -0.043558 1.70161 0.00000 2.11239 0.017728 -0.000000 0.023003 17.18564 0.00000 7.22430 -0.017728 -0.000000 -0.023003 0.31453 0.00000 2.82897 -0.025568 -0.000000 -0.010986 18.57272 0.00000 6.50773 0.025568 -0.000000 0.010986 10.88424 0.00000 7.04084 -0.016523 -0.000000 -0.021520 8.00300 0.00000 2.29585 0.016523 -0.000000 0.021520 9.36999 0.00000 7.38517 -0.002686 -0.000000 -0.010365 9.51725 0.00000 1.95152 0.002686 -0.000000 0.010365 4.18507 2.44199 6.79210 0.032676 0.001412 0.003516 14.70218 2.44199 2.54460 -0.032676 0.001412 -0.003516 24.57360 5.55044 2.49976 -0.032676 -0.001412 -0.003516 14.05649 5.55044 6.74725 0.032676 -0.001412 0.003516 3.06475 1.93383 5.79400 0.001384 0.005837 0.009977 15.82249 1.93383 3.54269 -0.001384 0.005837 -0.009977 25.69392 6.05859 3.49785 -0.001384 -0.005837 -0.009977 12.93618 6.05859 5.74916 0.001384 -0.005837 0.009977 21.11971 5.73183 1.02538 0.007798 0.004528 0.003793 17.51038 5.73183 8.22164 -0.007798 0.004528 -0.003793 7.63896 2.26060 8.26648 -0.007798 -0.004528 -0.003793 11.24829 2.26060 1.07022 0.007798 -0.004528 0.003793 20.51247 6.25854 2.34923 -0.007476 0.009961 0.035860 18.11762 6.25854 6.89778 0.007476 0.009961 -0.035860 8.24620 1.73389 6.94262 0.007476 -0.009961 -0.035860 10.64105 1.73389 2.39407 -0.007476 -0.009961 0.035860 20.38954 2.25718 5.43212 -0.027612 0.012458 -0.016540 18.24055 2.25718 3.81489 0.027612 0.012458 0.016540 8.36913 5.73525 3.85973 0.027612 -0.012458 0.016540 10.51812 5.73525 5.47697 -0.027612 -0.012458 -0.016540 20.16316 1.69191 6.88703 -0.004598 -0.000695 -0.009479 18.46693 1.69191 2.35998 0.004598 -0.000695 0.009479 8.59551 6.30052 2.40482 0.004598 0.000695 0.009479 10.29174 6.30052 6.93187 -0.004598 0.000695 -0.009479 3.68342 2.01015 3.07058 -0.003925 0.038709 0.002648 15.20382 2.01015 6.26612 0.003925 0.038709 -0.002648 25.07525 5.98227 6.22128 0.003925 -0.038709 -0.002648 13.55485 5.98227 3.02573 -0.003925 -0.038709 0.002648 22.52049 3.21754 2.58545 -0.013938 -0.020168 0.014893 16.10960 3.21754 6.66156 0.013938 -0.020168 -0.014893 6.23818 4.77488 6.70640 0.013938 0.020168 -0.014893 12.64907 4.77488 2.63030 -0.013938 0.020168 0.014893 13.15936 0.00000 7.64360 0.002488 -0.000000 -0.000018 5.72788 0.00000 1.69309 -0.002488 -0.000000 0.000018 12.18137 0.00000 8.91788 0.028481 -0.000000 -0.040830 6.70588 0.00000 0.41881 -0.028481 -0.000000 0.040830 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1786204653 eV energy without entropy= -689.1786204653 energy(sigma->0) = -689.17862047 d Force = 0.3642131E-02[ 0.303E-02, 0.426E-02] d Energy = 0.3773081E-02-0.131E-03 d Force =-0.2593231E+01[-0.259E+01,-0.259E+01] d Ewald =-0.3878378E+01 0.129E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003773 1 .order -0.003730 -0.004350 -0.003110 (g-gl).g = 0.185E-01 g.g = 0.192E-01 gl.gl = 0.217E-01 g(Force) = 0.191E-01 g(Stress)= 0.836E-04 ortho =-0.224E-03 gamma = 0.85000 trial = 0.22861 opt step = 0.59980 (harmonic = 0.80183) maximal distance =0.00876907 next E = -689.181329 (d E = -0.00648) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5023546E-02 (-0.1696034E+00) number of electron 559.9999888 magnetization augmentation part 35.1141507 magnetization free energy = -0.676444768492E+03 energy without entropy= -0.676444768492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3046081E-02 (-0.3941113E-02) number of electron 559.9999889 magnetization augmentation part 35.1064386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9105 0.9105 free energy = -0.676447814573E+03 energy without entropy= -0.676447814573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2830246E-03 (-0.9016634E-04) number of electron 559.9999889 magnetization augmentation part 35.1062154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4162 1.0969 1.7356 free energy = -0.676447531548E+03 energy without entropy= -0.676447531548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.9108603E-04 (-0.5788314E-04) number of electron 559.9999889 magnetization augmentation part 35.1077167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3779 2.2238 0.9550 0.9550 free energy = -0.676447440462E+03 energy without entropy= -0.676447440462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.3406603E-07 (-0.9149574E-05) number of electron 559.9999889 magnetization augmentation part 35.1077167 magnetization free energy = -0.676447440428E+03 energy without entropy= -0.676447440428E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2370 2 -35.2370 3 -34.9254 4 -34.9254 5 -34.8114 6 -34.8114 7 -34.8114 8 -34.8114 9 -38.8762 10 -38.9855 11 -38.8402 12 -38.8402 13 -38.8381 14 -38.8381 15 -38.8381 16 -38.8381 17 -94.9937 18 -94.9936 19 -94.9937 20 -94.9936 21 -94.7034 22 -94.7034 23 -94.7034 24 -94.7034 25 -93.7487 26 -93.7487 27 -93.2089 28 -93.2089 29 -93.0649 30 -93.0649 31 -93.0649 32 -93.0649 33 -74.3013 34 -74.3013 35 -74.3013 36 -74.3013 37 -74.5103 38 -74.5103 39 -74.5103 40 -74.5103 41 -74.4706 42 -74.4706 43 -74.4706 44 -74.4706 45 -74.6764 46 -74.6764 47 -74.6764 48 -74.6764 49 -74.4357 50 -74.4357 51 -74.4357 52 -74.4357 53 -74.3662 54 -74.3662 55 -74.3662 56 -74.3662 57 -74.5840 58 -74.5840 59 -74.5840 60 -74.5840 61 -74.0384 62 -74.0384 63 -74.0384 64 -74.0384 65 -75.0078 66 -75.0078 67 -74.6473 68 -74.6473 69 -74.9205 70 -74.9205 71 -74.9205 72 -74.9205 73 -74.7465 74 -74.7465 75 -74.7465 76 -74.7465 77 -75.2003 78 -75.2003 79 -75.2003 80 -75.2003 81 -74.9598 82 -74.9598 83 -74.9598 84 -74.9598 85 -74.9310 86 -74.9310 87 -38.5046 88 -38.5046 89 -38.8942 90 -38.8942 91 -37.7787 92 -37.7787 93 -38.7406 94 -38.7406 95 -38.0676 96 -38.0676 97 -38.0676 98 -38.0676 99 -38.3783 100 -38.3783 101 -38.3783 102 -38.3783 103 -38.1867 104 -38.1867 105 -38.1867 106 -38.1867 107 -38.3319 108 -38.3319 109 -38.3319 110 -38.3319 111 -38.9006 112 -38.9005 113 -38.9006 114 -38.9005 115 -38.6799 116 -38.6799 117 -38.6799 118 -38.6799 119 -38.4379 120 -38.4379 121 -38.4379 122 -38.4379 123 -38.2606 124 -38.2606 125 -38.2606 126 -38.2606 127 -38.4038 128 -38.4038 129 -38.5648 130 -38.5648 E-fermi : -0.0289 XC(G=0): -8.6735 alpha+bet : -7.9224 Fermi energy: -0.0288977661 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9624 2.00000 2 -27.9624 2.00000 3 -27.6672 2.00000 4 -27.6671 2.00000 5 -27.5492 2.00000 6 -27.5491 2.00000 7 -27.5431 2.00000 8 -27.5430 2.00000 9 -23.4528 2.00000 10 -23.4434 2.00000 11 -23.3851 2.00000 12 -23.3819 2.00000 13 -23.1558 2.00000 14 -23.1502 2.00000 15 -23.0951 2.00000 16 -23.0903 2.00000 17 -19.9539 2.00000 18 -19.9163 2.00000 19 -19.9050 2.00000 20 -19.8637 2.00000 21 -19.7746 2.00000 22 -19.7517 2.00000 23 -19.7328 2.00000 24 -19.7321 2.00000 25 -19.6608 2.00000 26 -19.6426 2.00000 27 -19.6382 2.00000 28 -19.6329 2.00000 29 -19.5638 2.00000 30 -19.5569 2.00000 31 -19.5512 2.00000 32 -19.5449 2.00000 33 -19.5335 2.00000 34 -19.5269 2.00000 35 -19.4866 2.00000 36 -19.4786 2.00000 37 -19.2895 2.00000 38 -19.2524 2.00000 39 -19.2065 2.00000 40 -19.2050 2.00000 41 -19.1956 2.00000 42 -19.1862 2.00000 43 -19.1757 2.00000 44 -19.1731 2.00000 45 -19.1682 2.00000 46 -19.1595 2.00000 47 -19.1094 2.00000 48 -19.0881 2.00000 49 -19.0794 2.00000 50 -19.0448 2.00000 51 -18.9891 2.00000 52 -18.9513 2.00000 53 -18.9498 2.00000 54 -18.9436 2.00000 55 -18.9125 2.00000 56 -18.8949 2.00000 57 -18.8945 2.00000 58 -18.8898 2.00000 59 -18.8442 2.00000 60 -18.8224 2.00000 61 -18.7868 2.00000 62 -18.7637 2.00000 63 -13.4178 2.00000 64 -13.4162 2.00000 65 -12.8430 2.00000 66 -12.8363 2.00000 67 -12.7980 2.00000 68 -12.7941 2.00000 69 -12.7023 2.00000 70 -12.6996 2.00000 71 -11.4781 2.00000 72 -11.4780 2.00000 73 -11.4678 2.00000 74 -11.4654 2.00000 75 -11.4368 2.00000 76 -11.4368 2.00000 77 -11.2029 2.00000 78 -11.1995 2.00000 79 -11.1769 2.00000 80 -11.1724 2.00000 81 -11.1655 2.00000 82 -11.1649 2.00000 83 -11.1319 2.00000 84 -11.1235 2.00000 85 -11.1023 2.00000 86 -11.0964 2.00000 87 -11.0687 2.00000 88 -11.0658 2.00000 89 -11.0483 2.00000 90 -11.0430 2.00000 91 -11.0414 2.00000 92 -11.0404 2.00000 93 -11.0288 2.00000 94 -11.0268 2.00000 95 -9.4573 2.00000 96 -9.2821 2.00000 97 -9.2551 2.00000 98 -9.0796 2.00000 99 -9.0740 2.00000 100 -8.8312 2.00000 101 -8.8228 2.00000 102 -8.6721 2.00000 103 -8.0119 2.00000 104 -7.8410 2.00000 105 -7.8267 2.00000 106 -7.6912 2.00000 107 -7.6837 2.00000 108 -7.6554 2.00000 109 -7.6345 2.00000 110 -7.6011 2.00000 111 -7.5902 2.00000 112 -7.4952 2.00000 113 -7.4894 2.00000 114 -7.4435 2.00000 115 -7.4265 2.00000 116 -7.4196 2.00000 117 -7.3872 2.00000 118 -7.3422 2.00000 119 -7.3044 2.00000 120 -7.2818 2.00000 121 -7.2735 2.00000 122 -7.2080 2.00000 123 -7.1766 2.00000 124 -7.0591 2.00000 125 -7.0154 2.00000 126 -6.9708 2.00000 127 -6.9643 2.00000 128 -6.8664 2.00000 129 -6.7776 2.00000 130 -6.7481 2.00000 131 -6.6522 2.00000 132 -6.6473 2.00000 133 -6.6308 2.00000 134 -6.5876 2.00000 135 -6.5623 2.00000 136 -6.5053 2.00000 137 -6.3789 2.00000 138 -6.3631 2.00000 139 -6.3603 2.00000 140 -6.2421 2.00000 141 -6.2273 2.00000 142 -6.2104 2.00000 143 -6.0937 2.00000 144 -6.0848 2.00000 145 -5.9586 2.00000 146 -5.9578 2.00000 147 -5.7655 2.00000 148 -5.7238 2.00000 149 -5.3390 2.00000 150 -5.2971 2.00000 151 -5.1708 2.00000 152 -5.1472 2.00000 153 -4.9368 2.00000 154 -4.8575 2.00000 155 -4.8453 2.00000 156 -4.8367 2.00000 157 -4.7645 2.00000 158 -4.6635 2.00000 159 -4.5854 2.00000 160 -4.5711 2.00000 161 -4.5551 2.00000 162 -4.4755 2.00000 163 -4.4426 2.00000 164 -4.3971 2.00000 165 -4.3377 2.00000 166 -4.3002 2.00000 167 -4.1444 2.00000 168 -4.1314 2.00000 169 -3.8055 2.00000 170 -3.7534 2.00000 171 -3.7386 2.00000 172 -3.6807 2.00000 173 -3.6382 2.00000 174 -3.5994 2.00000 175 -3.5395 2.00000 176 -3.5093 2.00000 177 -3.4649 2.00000 178 -3.4590 2.00000 179 -3.4176 2.00000 180 -3.3619 2.00000 181 -3.2807 2.00000 182 -3.2617 2.00000 183 -3.2543 2.00000 184 -3.2500 2.00000 185 -3.2009 2.00000 186 -3.1850 2.00000 187 -3.1639 2.00000 188 -3.1346 2.00000 189 -3.1345 2.00000 190 -3.1074 2.00000 191 -3.0514 2.00000 192 -2.9983 2.00000 193 -2.9809 2.00000 194 -2.9667 2.00000 195 -2.9166 2.00000 196 -2.8607 2.00000 197 -2.8525 2.00000 198 -2.8328 2.00000 199 -2.8295 2.00000 200 -2.7591 2.00000 201 -2.7538 2.00000 202 -2.6771 2.00000 203 -2.5979 2.00000 204 -2.5820 2.00000 205 -2.5668 2.00000 206 -2.5489 2.00000 207 -2.5319 2.00000 208 -2.5055 2.00000 209 -2.4202 2.00000 210 -2.3997 2.00000 211 -2.3297 2.00000 212 -2.2810 2.00000 213 -2.2681 2.00000 214 -2.2410 2.00000 215 -2.2101 2.00000 216 -2.1930 2.00000 217 -2.1421 2.00000 218 -2.1398 2.00000 219 -2.0634 2.00000 220 -2.0124 2.00000 221 -1.9917 2.00000 222 -1.9680 2.00000 223 -1.9150 2.00000 224 -1.7876 2.00000 225 -1.7788 2.00000 226 -1.7748 2.00000 227 -1.7381 2.00000 228 -1.7091 2.00000 229 -1.5913 2.00000 230 -1.5826 2.00000 231 -1.5394 2.00000 232 -1.5326 2.00000 233 -1.4988 2.00000 234 -1.4910 2.00000 235 -1.3946 2.00000 236 -1.3793 2.00000 237 -1.3083 2.00000 238 -1.2729 2.00000 239 -1.2464 2.00000 240 -1.2036 2.00000 241 -1.2029 2.00000 242 -1.1747 2.00000 243 -1.1690 2.00000 244 -1.1652 2.00000 245 -1.1321 2.00000 246 -1.0835 2.00000 247 -1.0827 2.00000 248 -1.0518 2.00000 249 -1.0405 2.00000 250 -1.0322 2.00000 251 -1.0290 2.00000 252 -0.9722 2.00000 253 -0.9556 2.00000 254 -0.9541 2.00000 255 -0.9422 2.00000 256 -0.9133 2.00000 257 -0.9010 2.00000 258 -0.8806 2.00000 259 -0.8801 2.00000 260 -0.8714 2.00000 261 -0.8452 2.00000 262 -0.8372 2.00000 263 -0.8241 2.00000 264 -0.8173 2.00000 265 -0.8034 2.00000 266 -0.7903 2.00000 267 -0.7462 2.00000 268 -0.7350 2.00000 269 -0.7162 2.00000 270 -0.7100 2.00000 271 -0.6592 2.00000 272 -0.6456 2.00000 273 -0.6456 2.00000 274 -0.6327 2.00000 275 -0.5753 2.00000 276 -0.5598 2.00000 277 -0.5557 2.00000 278 -0.5471 2.00000 279 -0.3621 2.00000 280 -0.3480 2.00000 281 4.6592 0.00000 282 5.7862 0.00000 283 6.0002 0.00000 284 6.3171 0.00000 285 6.4185 0.00000 286 6.5969 0.00000 287 6.6396 0.00000 288 6.7146 0.00000 289 6.8591 0.00000 290 6.9361 0.00000 291 7.0615 0.00000 292 7.1109 0.00000 293 7.1488 0.00000 294 7.2159 0.00000 295 7.2988 0.00000 296 7.3213 0.00000 297 7.3647 0.00000 298 7.4495 0.00000 299 7.5907 0.00000 300 7.6589 0.00000 301 7.6819 0.00000 302 7.6985 0.00000 303 7.7570 0.00000 304 7.7716 0.00000 305 7.7905 0.00000 306 7.8111 0.00000 307 7.8424 0.00000 308 7.9119 0.00000 309 7.9240 0.00000 310 8.0042 0.00000 311 8.0220 0.00000 312 8.0479 0.00000 313 8.0791 0.00000 314 8.0992 0.00000 315 8.1490 0.00000 316 8.1614 0.00000 317 8.1851 0.00000 318 8.1855 0.00000 319 8.2259 0.00000 320 8.2649 0.00000 321 8.2748 0.00000 322 8.2800 0.00000 323 8.3488 0.00000 324 8.4340 0.00000 325 8.4380 0.00000 326 8.4425 0.00000 327 8.4967 0.00000 328 8.5034 0.00000 329 8.5388 0.00000 330 8.6207 0.00000 331 8.6763 0.00000 332 8.6800 0.00000 333 8.6970 0.00000 334 8.7092 0.00000 335 8.7199 0.00000 336 8.7818 0.00000 337 8.8014 0.00000 338 8.8149 0.00000 339 8.9205 0.00000 340 8.9341 0.00000 341 8.9547 0.00000 342 8.9851 0.00000 343 9.0133 0.00000 344 9.0153 0.00000 345 9.0349 0.00000 346 9.0449 0.00000 347 9.1325 0.00000 348 9.1654 0.00000 349 9.1869 0.00000 350 9.2136 0.00000 351 9.2394 0.00000 352 9.2926 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9624 2.00000 2 -27.9624 2.00000 3 -27.6672 2.00000 4 -27.6672 2.00000 5 -27.5491 2.00000 6 -27.5491 2.00000 7 -27.5431 2.00000 8 -27.5431 2.00000 9 -23.4520 2.00000 10 -23.4442 2.00000 11 -23.3859 2.00000 12 -23.3810 2.00000 13 -23.1563 2.00000 14 -23.1497 2.00000 15 -23.0945 2.00000 16 -23.0908 2.00000 17 -19.9538 2.00000 18 -19.9165 2.00000 19 -19.9042 2.00000 20 -19.8650 2.00000 21 -19.7717 2.00000 22 -19.7507 2.00000 23 -19.7356 2.00000 24 -19.7325 2.00000 25 -19.6611 2.00000 26 -19.6414 2.00000 27 -19.6394 2.00000 28 -19.6342 2.00000 29 -19.5655 2.00000 30 -19.5545 2.00000 31 -19.5521 2.00000 32 -19.5435 2.00000 33 -19.5318 2.00000 34 -19.5290 2.00000 35 -19.4825 2.00000 36 -19.4821 2.00000 37 -19.2869 2.00000 38 -19.2549 2.00000 39 -19.2097 2.00000 40 -19.2020 2.00000 41 -19.1994 2.00000 42 -19.1871 2.00000 43 -19.1772 2.00000 44 -19.1722 2.00000 45 -19.1656 2.00000 46 -19.1609 2.00000 47 -19.1040 2.00000 48 -19.0850 2.00000 49 -19.0783 2.00000 50 -19.0509 2.00000 51 -18.9884 2.00000 52 -18.9524 2.00000 53 -18.9496 2.00000 54 -18.9437 2.00000 55 -18.9131 2.00000 56 -18.8938 2.00000 57 -18.8936 2.00000 58 -18.8905 2.00000 59 -18.8438 2.00000 60 -18.8226 2.00000 61 -18.7871 2.00000 62 -18.7637 2.00000 63 -13.4170 2.00000 64 -13.4170 2.00000 65 -12.8401 2.00000 66 -12.8395 2.00000 67 -12.7963 2.00000 68 -12.7958 2.00000 69 -12.7010 2.00000 70 -12.7005 2.00000 71 -11.4783 2.00000 72 -11.4779 2.00000 73 -11.4670 2.00000 74 -11.4661 2.00000 75 -11.4369 2.00000 76 -11.4367 2.00000 77 -11.2014 2.00000 78 -11.2012 2.00000 79 -11.1761 2.00000 80 -11.1758 2.00000 81 -11.1642 2.00000 82 -11.1638 2.00000 83 -11.1282 2.00000 84 -11.1282 2.00000 85 -11.0989 2.00000 86 -11.0988 2.00000 87 -11.0672 2.00000 88 -11.0671 2.00000 89 -11.0462 2.00000 90 -11.0458 2.00000 91 -11.0410 2.00000 92 -11.0408 2.00000 93 -11.0277 2.00000 94 -11.0277 2.00000 95 -9.4464 2.00000 96 -9.3105 2.00000 97 -9.2403 2.00000 98 -9.1143 2.00000 99 -9.0115 2.00000 100 -8.8851 2.00000 101 -8.7899 2.00000 102 -8.6784 2.00000 103 -8.0001 2.00000 104 -7.8702 2.00000 105 -7.8283 2.00000 106 -7.6822 2.00000 107 -7.6692 2.00000 108 -7.6510 2.00000 109 -7.6273 2.00000 110 -7.6266 2.00000 111 -7.5534 2.00000 112 -7.5492 2.00000 113 -7.4530 2.00000 114 -7.4267 2.00000 115 -7.4151 2.00000 116 -7.4102 2.00000 117 -7.3843 2.00000 118 -7.3766 2.00000 119 -7.2981 2.00000 120 -7.2921 2.00000 121 -7.2597 2.00000 122 -7.2186 2.00000 123 -7.1493 2.00000 124 -7.0740 2.00000 125 -7.0113 2.00000 126 -7.0061 2.00000 127 -6.9678 2.00000 128 -6.9241 2.00000 129 -6.7364 2.00000 130 -6.7136 2.00000 131 -6.6888 2.00000 132 -6.6492 2.00000 133 -6.5973 2.00000 134 -6.5806 2.00000 135 -6.5452 2.00000 136 -6.5049 2.00000 137 -6.4222 2.00000 138 -6.3731 2.00000 139 -6.3329 2.00000 140 -6.2481 2.00000 141 -6.2283 2.00000 142 -6.2111 2.00000 143 -6.0889 2.00000 144 -6.0868 2.00000 145 -5.9657 2.00000 146 -5.9486 2.00000 147 -5.7561 2.00000 148 -5.7335 2.00000 149 -5.3268 2.00000 150 -5.3047 2.00000 151 -5.1933 2.00000 152 -5.1428 2.00000 153 -4.9060 2.00000 154 -4.8926 2.00000 155 -4.8393 2.00000 156 -4.7810 2.00000 157 -4.7560 2.00000 158 -4.7160 2.00000 159 -4.5798 2.00000 160 -4.5685 2.00000 161 -4.5185 2.00000 162 -4.4997 2.00000 163 -4.4291 2.00000 164 -4.4166 2.00000 165 -4.3267 2.00000 166 -4.3265 2.00000 167 -4.1535 2.00000 168 -4.1267 2.00000 169 -3.8168 2.00000 170 -3.7683 2.00000 171 -3.7159 2.00000 172 -3.6792 2.00000 173 -3.6276 2.00000 174 -3.5970 2.00000 175 -3.5670 2.00000 176 -3.5167 2.00000 177 -3.4783 2.00000 178 -3.4535 2.00000 179 -3.4032 2.00000 180 -3.3841 2.00000 181 -3.2686 2.00000 182 -3.2664 2.00000 183 -3.2412 2.00000 184 -3.2278 2.00000 185 -3.1835 2.00000 186 -3.1725 2.00000 187 -3.1708 2.00000 188 -3.1617 2.00000 189 -3.1279 2.00000 190 -3.1057 2.00000 191 -3.0555 2.00000 192 -2.9817 2.00000 193 -2.9799 2.00000 194 -2.9470 2.00000 195 -2.9234 2.00000 196 -2.9065 2.00000 197 -2.8768 2.00000 198 -2.8427 2.00000 199 -2.8132 2.00000 200 -2.7500 2.00000 201 -2.7031 2.00000 202 -2.6944 2.00000 203 -2.5941 2.00000 204 -2.5744 2.00000 205 -2.5597 2.00000 206 -2.5560 2.00000 207 -2.5240 2.00000 208 -2.5098 2.00000 209 -2.4316 2.00000 210 -2.3967 2.00000 211 -2.3125 2.00000 212 -2.3116 2.00000 213 -2.2385 2.00000 214 -2.2366 2.00000 215 -2.2082 2.00000 216 -2.1906 2.00000 217 -2.1505 2.00000 218 -2.1269 2.00000 219 -2.1182 2.00000 220 -2.0072 2.00000 221 -1.9927 2.00000 222 -1.9599 2.00000 223 -1.8985 2.00000 224 -1.7893 2.00000 225 -1.7884 2.00000 226 -1.7772 2.00000 227 -1.7333 2.00000 228 -1.7230 2.00000 229 -1.5861 2.00000 230 -1.5846 2.00000 231 -1.5302 2.00000 232 -1.5264 2.00000 233 -1.5094 2.00000 234 -1.4602 2.00000 235 -1.3984 2.00000 236 -1.3876 2.00000 237 -1.3144 2.00000 238 -1.2660 2.00000 239 -1.2619 2.00000 240 -1.1996 2.00000 241 -1.1970 2.00000 242 -1.1750 2.00000 243 -1.1679 2.00000 244 -1.1469 2.00000 245 -1.1303 2.00000 246 -1.0995 2.00000 247 -1.0928 2.00000 248 -1.0788 2.00000 249 -1.0329 2.00000 250 -1.0141 2.00000 251 -1.0050 2.00000 252 -0.9914 2.00000 253 -0.9828 2.00000 254 -0.9661 2.00000 255 -0.9240 2.00000 256 -0.9194 2.00000 257 -0.9050 2.00000 258 -0.8906 2.00000 259 -0.8784 2.00000 260 -0.8574 2.00000 261 -0.8521 2.00000 262 -0.8276 2.00000 263 -0.8074 2.00000 264 -0.7862 2.00000 265 -0.7820 2.00000 266 -0.7732 2.00000 267 -0.7704 2.00000 268 -0.7618 2.00000 269 -0.7206 2.00000 270 -0.7193 2.00000 271 -0.6865 2.00000 272 -0.6520 2.00000 273 -0.6511 2.00000 274 -0.6229 2.00000 275 -0.5798 2.00000 276 -0.5692 2.00000 277 -0.5605 2.00000 278 -0.5012 2.00000 279 -0.3700 2.00000 280 -0.3595 2.00000 281 5.0212 0.00000 282 5.1692 0.00000 283 6.1004 0.00000 284 6.1992 0.00000 285 6.4437 0.00000 286 6.6308 0.00000 287 6.6477 0.00000 288 6.7634 0.00000 289 6.9159 0.00000 290 7.0153 0.00000 291 7.1112 0.00000 292 7.2002 0.00000 293 7.2589 0.00000 294 7.2994 0.00000 295 7.3154 0.00000 296 7.3461 0.00000 297 7.3903 0.00000 298 7.5139 0.00000 299 7.5604 0.00000 300 7.5707 0.00000 301 7.6415 0.00000 302 7.6446 0.00000 303 7.7132 0.00000 304 7.7524 0.00000 305 7.7875 0.00000 306 7.7944 0.00000 307 7.8822 0.00000 308 7.9206 0.00000 309 7.9295 0.00000 310 7.9494 0.00000 311 7.9773 0.00000 312 8.0198 0.00000 313 8.0566 0.00000 314 8.0582 0.00000 315 8.0893 0.00000 316 8.1139 0.00000 317 8.1539 0.00000 318 8.2092 0.00000 319 8.2183 0.00000 320 8.2602 0.00000 321 8.3281 0.00000 322 8.3373 0.00000 323 8.3642 0.00000 324 8.4178 0.00000 325 8.4415 0.00000 326 8.4747 0.00000 327 8.4937 0.00000 328 8.5067 0.00000 329 8.5478 0.00000 330 8.5579 0.00000 331 8.5628 0.00000 332 8.6513 0.00000 333 8.6604 0.00000 334 8.7122 0.00000 335 8.7364 0.00000 336 8.7948 0.00000 337 8.8013 0.00000 338 8.8559 0.00000 339 8.8685 0.00000 340 8.9379 0.00000 341 8.9518 0.00000 342 8.9951 0.00000 343 9.0019 0.00000 344 9.0292 0.00000 345 9.0349 0.00000 346 9.0552 0.00000 347 9.1394 0.00000 348 9.1722 0.00000 349 9.1945 0.00000 350 9.2157 0.00000 351 9.2366 0.00000 352 9.2477 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9624 2.00000 2 -27.9624 2.00000 3 -27.6672 2.00000 4 -27.6671 2.00000 5 -27.5492 2.00000 6 -27.5491 2.00000 7 -27.5431 2.00000 8 -27.5430 2.00000 9 -23.4513 2.00000 10 -23.4450 2.00000 11 -23.3868 2.00000 12 -23.3802 2.00000 13 -23.1568 2.00000 14 -23.1492 2.00000 15 -23.0940 2.00000 16 -23.0914 2.00000 17 -19.9544 2.00000 18 -19.9159 2.00000 19 -19.9045 2.00000 20 -19.8644 2.00000 21 -19.7688 2.00000 22 -19.7513 2.00000 23 -19.7365 2.00000 24 -19.7346 2.00000 25 -19.6618 2.00000 26 -19.6424 2.00000 27 -19.6398 2.00000 28 -19.6335 2.00000 29 -19.5660 2.00000 30 -19.5536 2.00000 31 -19.5531 2.00000 32 -19.5396 2.00000 33 -19.5340 2.00000 34 -19.5295 2.00000 35 -19.4824 2.00000 36 -19.4822 2.00000 37 -19.2836 2.00000 38 -19.2570 2.00000 39 -19.2154 2.00000 40 -19.2033 2.00000 41 -19.1968 2.00000 42 -19.1879 2.00000 43 -19.1775 2.00000 44 -19.1731 2.00000 45 -19.1629 2.00000 46 -19.1625 2.00000 47 -19.0930 2.00000 48 -19.0885 2.00000 49 -19.0736 2.00000 50 -19.0593 2.00000 51 -18.9893 2.00000 52 -18.9524 2.00000 53 -18.9490 2.00000 54 -18.9442 2.00000 55 -18.9137 2.00000 56 -18.8928 2.00000 57 -18.8928 2.00000 58 -18.8915 2.00000 59 -18.8434 2.00000 60 -18.8228 2.00000 61 -18.7874 2.00000 62 -18.7636 2.00000 63 -13.4178 2.00000 64 -13.4162 2.00000 65 -12.8429 2.00000 66 -12.8367 2.00000 67 -12.7974 2.00000 68 -12.7943 2.00000 69 -12.7026 2.00000 70 -12.6990 2.00000 71 -11.4787 2.00000 72 -11.4777 2.00000 73 -11.4669 2.00000 74 -11.4663 2.00000 75 -11.4369 2.00000 76 -11.4366 2.00000 77 -11.2027 2.00000 78 -11.1996 2.00000 79 -11.1764 2.00000 80 -11.1734 2.00000 81 -11.1664 2.00000 82 -11.1644 2.00000 83 -11.1324 2.00000 84 -11.1229 2.00000 85 -11.1018 2.00000 86 -11.0975 2.00000 87 -11.0690 2.00000 88 -11.0653 2.00000 89 -11.0487 2.00000 90 -11.0424 2.00000 91 -11.0412 2.00000 92 -11.0409 2.00000 93 -11.0288 2.00000 94 -11.0269 2.00000 95 -9.4569 2.00000 96 -9.2765 2.00000 97 -9.2459 2.00000 98 -9.0954 2.00000 99 -9.0473 2.00000 100 -8.8681 2.00000 101 -8.8569 2.00000 102 -8.6230 2.00000 103 -8.0041 2.00000 104 -7.8559 2.00000 105 -7.8340 2.00000 106 -7.7066 2.00000 107 -7.6758 2.00000 108 -7.6484 2.00000 109 -7.6324 2.00000 110 -7.6152 2.00000 111 -7.5991 2.00000 112 -7.4659 2.00000 113 -7.4546 2.00000 114 -7.4349 2.00000 115 -7.4346 2.00000 116 -7.4125 2.00000 117 -7.3760 2.00000 118 -7.3490 2.00000 119 -7.2942 2.00000 120 -7.2760 2.00000 121 -7.2592 2.00000 122 -7.2559 2.00000 123 -7.1917 2.00000 124 -7.0747 2.00000 125 -7.0079 2.00000 126 -6.9750 2.00000 127 -6.9682 2.00000 128 -6.8805 2.00000 129 -6.8097 2.00000 130 -6.7572 2.00000 131 -6.6427 2.00000 132 -6.6279 2.00000 133 -6.6069 2.00000 134 -6.5628 2.00000 135 -6.5339 2.00000 136 -6.5179 2.00000 137 -6.4271 2.00000 138 -6.3718 2.00000 139 -6.3489 2.00000 140 -6.2394 2.00000 141 -6.2274 2.00000 142 -6.2043 2.00000 143 -6.0985 2.00000 144 -6.0808 2.00000 145 -5.9755 2.00000 146 -5.9360 2.00000 147 -5.7471 2.00000 148 -5.7438 2.00000 149 -5.3528 2.00000 150 -5.2558 2.00000 151 -5.2189 2.00000 152 -5.1384 2.00000 153 -4.9316 2.00000 154 -4.8923 2.00000 155 -4.7999 2.00000 156 -4.7808 2.00000 157 -4.7721 2.00000 158 -4.6722 2.00000 159 -4.6372 2.00000 160 -4.5593 2.00000 161 -4.4975 2.00000 162 -4.4958 2.00000 163 -4.4830 2.00000 164 -4.3675 2.00000 165 -4.3425 2.00000 166 -4.3327 2.00000 167 -4.1598 2.00000 168 -4.1214 2.00000 169 -3.8323 2.00000 170 -3.7427 2.00000 171 -3.7392 2.00000 172 -3.6742 2.00000 173 -3.6237 2.00000 174 -3.6222 2.00000 175 -3.5155 2.00000 176 -3.5105 2.00000 177 -3.5101 2.00000 178 -3.4148 2.00000 179 -3.4139 2.00000 180 -3.4041 2.00000 181 -3.3020 2.00000 182 -3.2691 2.00000 183 -3.2346 2.00000 184 -3.2325 2.00000 185 -3.1988 2.00000 186 -3.1694 2.00000 187 -3.1525 2.00000 188 -3.1469 2.00000 189 -3.1085 2.00000 190 -3.1050 2.00000 191 -3.0604 2.00000 192 -3.0074 2.00000 193 -2.9933 2.00000 194 -2.9401 2.00000 195 -2.9081 2.00000 196 -2.8887 2.00000 197 -2.8832 2.00000 198 -2.8316 2.00000 199 -2.7902 2.00000 200 -2.7515 2.00000 201 -2.7191 2.00000 202 -2.6679 2.00000 203 -2.5911 2.00000 204 -2.5875 2.00000 205 -2.5667 2.00000 206 -2.5533 2.00000 207 -2.5484 2.00000 208 -2.4932 2.00000 209 -2.4422 2.00000 210 -2.3945 2.00000 211 -2.3343 2.00000 212 -2.2828 2.00000 213 -2.2417 2.00000 214 -2.2275 2.00000 215 -2.2047 2.00000 216 -2.1947 2.00000 217 -2.1846 2.00000 218 -2.1231 2.00000 219 -2.0511 2.00000 220 -2.0225 2.00000 221 -1.9885 2.00000 222 -1.9707 2.00000 223 -1.9184 2.00000 224 -1.7983 2.00000 225 -1.7818 2.00000 226 -1.7745 2.00000 227 -1.7697 2.00000 228 -1.7102 2.00000 229 -1.5896 2.00000 230 -1.5711 2.00000 231 -1.5301 2.00000 232 -1.5161 2.00000 233 -1.5158 2.00000 234 -1.4546 2.00000 235 -1.3998 2.00000 236 -1.3822 2.00000 237 -1.3190 2.00000 238 -1.2607 2.00000 239 -1.2598 2.00000 240 -1.2346 2.00000 241 -1.2089 2.00000 242 -1.1829 2.00000 243 -1.1586 2.00000 244 -1.1554 2.00000 245 -1.1136 2.00000 246 -1.1116 2.00000 247 -1.0602 2.00000 248 -1.0570 2.00000 249 -1.0434 2.00000 250 -1.0331 2.00000 251 -1.0064 2.00000 252 -0.9902 2.00000 253 -0.9758 2.00000 254 -0.9431 2.00000 255 -0.9374 2.00000 256 -0.9045 2.00000 257 -0.9021 2.00000 258 -0.8873 2.00000 259 -0.8848 2.00000 260 -0.8760 2.00000 261 -0.8595 2.00000 262 -0.8463 2.00000 263 -0.8176 2.00000 264 -0.8003 2.00000 265 -0.7896 2.00000 266 -0.7699 2.00000 267 -0.7595 2.00000 268 -0.7277 2.00000 269 -0.7145 2.00000 270 -0.7021 2.00000 271 -0.6857 2.00000 272 -0.6694 2.00000 273 -0.6559 2.00000 274 -0.6219 2.00000 275 -0.5917 2.00000 276 -0.5695 2.00000 277 -0.5627 2.00000 278 -0.5022 2.00000 279 -0.3659 2.00000 280 -0.3531 2.00000 281 5.2121 0.00000 282 5.3944 0.00000 283 5.4291 0.00000 284 5.9939 0.00000 285 6.5725 0.00000 286 6.6471 0.00000 287 6.8720 0.00000 288 6.9245 0.00000 289 6.9752 0.00000 290 7.0873 0.00000 291 7.1300 0.00000 292 7.1411 0.00000 293 7.2836 0.00000 294 7.3490 0.00000 295 7.3547 0.00000 296 7.3751 0.00000 297 7.3899 0.00000 298 7.4295 0.00000 299 7.4482 0.00000 300 7.5431 0.00000 301 7.5949 0.00000 302 7.7210 0.00000 303 7.7573 0.00000 304 7.7807 0.00000 305 7.8058 0.00000 306 7.8494 0.00000 307 7.8675 0.00000 308 7.8964 0.00000 309 7.8973 0.00000 310 7.9635 0.00000 311 7.9983 0.00000 312 8.0056 0.00000 313 8.0395 0.00000 314 8.0562 0.00000 315 8.0860 0.00000 316 8.1083 0.00000 317 8.1446 0.00000 318 8.1600 0.00000 319 8.1738 0.00000 320 8.2546 0.00000 321 8.2605 0.00000 322 8.2911 0.00000 323 8.3942 0.00000 324 8.4232 0.00000 325 8.4359 0.00000 326 8.4779 0.00000 327 8.5069 0.00000 328 8.5268 0.00000 329 8.5473 0.00000 330 8.5812 0.00000 331 8.6436 0.00000 332 8.6932 0.00000 333 8.7253 0.00000 334 8.7343 0.00000 335 8.7519 0.00000 336 8.7602 0.00000 337 8.7893 0.00000 338 8.7983 0.00000 339 8.8125 0.00000 340 8.8566 0.00000 341 8.8946 0.00000 342 8.9356 0.00000 343 8.9409 0.00000 344 9.0213 0.00000 345 9.0502 0.00000 346 9.0630 0.00000 347 9.0775 0.00000 348 9.1302 0.00000 349 9.1627 0.00000 350 9.1845 0.00000 351 9.2391 0.00000 352 9.2434 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9624 2.00000 2 -27.9624 2.00000 3 -27.6672 2.00000 4 -27.6671 2.00000 5 -27.5491 2.00000 6 -27.5491 2.00000 7 -27.5432 2.00000 8 -27.5430 2.00000 9 -23.4525 2.00000 10 -23.4430 2.00000 11 -23.3849 2.00000 12 -23.3817 2.00000 13 -23.1561 2.00000 14 -23.1506 2.00000 15 -23.0952 2.00000 16 -23.0904 2.00000 17 -19.9632 2.00000 18 -19.9287 2.00000 19 -19.8967 2.00000 20 -19.8518 2.00000 21 -19.7664 2.00000 22 -19.7622 2.00000 23 -19.7291 2.00000 24 -19.7287 2.00000 25 -19.6590 2.00000 26 -19.6405 2.00000 27 -19.6365 2.00000 28 -19.6362 2.00000 29 -19.5794 2.00000 30 -19.5724 2.00000 31 -19.5433 2.00000 32 -19.5358 2.00000 33 -19.5349 2.00000 34 -19.5111 2.00000 35 -19.4860 2.00000 36 -19.4803 2.00000 37 -19.2843 2.00000 38 -19.2514 2.00000 39 -19.2065 2.00000 40 -19.2051 2.00000 41 -19.1949 2.00000 42 -19.1855 2.00000 43 -19.1748 2.00000 44 -19.1717 2.00000 45 -19.1653 2.00000 46 -19.1568 2.00000 47 -19.1056 2.00000 48 -19.0957 2.00000 49 -19.0803 2.00000 50 -19.0501 2.00000 51 -18.9869 2.00000 52 -18.9529 2.00000 53 -18.9523 2.00000 54 -18.9467 2.00000 55 -18.9128 2.00000 56 -18.8958 2.00000 57 -18.8944 2.00000 58 -18.8939 2.00000 59 -18.8433 2.00000 60 -18.8212 2.00000 61 -18.7867 2.00000 62 -18.7638 2.00000 63 -13.4202 2.00000 64 -13.4197 2.00000 65 -12.8443 2.00000 66 -12.8385 2.00000 67 -12.7883 2.00000 68 -12.7868 2.00000 69 -12.7029 2.00000 70 -12.6982 2.00000 71 -11.4792 2.00000 72 -11.4786 2.00000 73 -11.4678 2.00000 74 -11.4658 2.00000 75 -11.4410 2.00000 76 -11.4403 2.00000 77 -11.2024 2.00000 78 -11.1992 2.00000 79 -11.1774 2.00000 80 -11.1728 2.00000 81 -11.1651 2.00000 82 -11.1649 2.00000 83 -11.1335 2.00000 84 -11.1241 2.00000 85 -11.1021 2.00000 86 -11.0963 2.00000 87 -11.0689 2.00000 88 -11.0652 2.00000 89 -11.0475 2.00000 90 -11.0431 2.00000 91 -11.0421 2.00000 92 -11.0414 2.00000 93 -11.0292 2.00000 94 -11.0261 2.00000 95 -9.4147 2.00000 96 -9.2233 2.00000 97 -9.2105 2.00000 98 -9.1088 2.00000 99 -9.0262 2.00000 100 -8.9054 2.00000 101 -8.8935 2.00000 102 -8.7348 2.00000 103 -7.9682 2.00000 104 -7.8945 2.00000 105 -7.8896 2.00000 106 -7.6856 2.00000 107 -7.6835 2.00000 108 -7.6682 2.00000 109 -7.6258 2.00000 110 -7.5982 2.00000 111 -7.5797 2.00000 112 -7.4995 2.00000 113 -7.4810 2.00000 114 -7.4569 2.00000 115 -7.4306 2.00000 116 -7.4074 2.00000 117 -7.3708 2.00000 118 -7.3385 2.00000 119 -7.3132 2.00000 120 -7.2889 2.00000 121 -7.2600 2.00000 122 -7.1736 2.00000 123 -7.1696 2.00000 124 -7.0940 2.00000 125 -7.0472 2.00000 126 -6.9341 2.00000 127 -6.9003 2.00000 128 -6.8857 2.00000 129 -6.7517 2.00000 130 -6.7256 2.00000 131 -6.7001 2.00000 132 -6.6490 2.00000 133 -6.5771 2.00000 134 -6.5710 2.00000 135 -6.5414 2.00000 136 -6.5027 2.00000 137 -6.3876 2.00000 138 -6.3454 2.00000 139 -6.3041 2.00000 140 -6.2824 2.00000 141 -6.2720 2.00000 142 -6.1653 2.00000 143 -6.1445 2.00000 144 -6.1359 2.00000 145 -5.9634 2.00000 146 -5.9475 2.00000 147 -5.7584 2.00000 148 -5.7212 2.00000 149 -5.3474 2.00000 150 -5.2688 2.00000 151 -5.1515 2.00000 152 -5.1273 2.00000 153 -4.9708 2.00000 154 -4.8790 2.00000 155 -4.8133 2.00000 156 -4.8067 2.00000 157 -4.7808 2.00000 158 -4.6542 2.00000 159 -4.6132 2.00000 160 -4.5756 2.00000 161 -4.5457 2.00000 162 -4.5190 2.00000 163 -4.4517 2.00000 164 -4.3613 2.00000 165 -4.3172 2.00000 166 -4.2834 2.00000 167 -4.2283 2.00000 168 -4.2068 2.00000 169 -3.8105 2.00000 170 -3.7910 2.00000 171 -3.7667 2.00000 172 -3.6355 2.00000 173 -3.6013 2.00000 174 -3.5627 2.00000 175 -3.4826 2.00000 176 -3.4486 2.00000 177 -3.4158 2.00000 178 -3.3541 2.00000 179 -3.3539 2.00000 180 -3.3241 2.00000 181 -3.3194 2.00000 182 -3.2517 2.00000 183 -3.2189 2.00000 184 -3.2107 2.00000 185 -3.1820 2.00000 186 -3.1774 2.00000 187 -3.1624 2.00000 188 -3.1478 2.00000 189 -3.1168 2.00000 190 -3.1020 2.00000 191 -3.0778 2.00000 192 -3.0699 2.00000 193 -3.0241 2.00000 194 -2.9794 2.00000 195 -2.9496 2.00000 196 -2.9178 2.00000 197 -2.9142 2.00000 198 -2.8698 2.00000 199 -2.8086 2.00000 200 -2.7882 2.00000 201 -2.7317 2.00000 202 -2.6594 2.00000 203 -2.6385 2.00000 204 -2.6220 2.00000 205 -2.6204 2.00000 206 -2.6056 2.00000 207 -2.5505 2.00000 208 -2.5340 2.00000 209 -2.4170 2.00000 210 -2.4054 2.00000 211 -2.3159 2.00000 212 -2.2734 2.00000 213 -2.2480 2.00000 214 -2.2299 2.00000 215 -2.1968 2.00000 216 -2.1957 2.00000 217 -2.1425 2.00000 218 -2.0378 2.00000 219 -2.0198 2.00000 220 -1.9936 2.00000 221 -1.9629 2.00000 222 -1.9589 2.00000 223 -1.8861 2.00000 224 -1.8028 2.00000 225 -1.7715 2.00000 226 -1.7700 2.00000 227 -1.7455 2.00000 228 -1.7432 2.00000 229 -1.5614 2.00000 230 -1.5594 2.00000 231 -1.5301 2.00000 232 -1.5272 2.00000 233 -1.5122 2.00000 234 -1.4746 2.00000 235 -1.4209 2.00000 236 -1.3998 2.00000 237 -1.3098 2.00000 238 -1.2941 2.00000 239 -1.2613 2.00000 240 -1.2051 2.00000 241 -1.1830 2.00000 242 -1.1656 2.00000 243 -1.1605 2.00000 244 -1.1556 2.00000 245 -1.1363 2.00000 246 -1.1018 2.00000 247 -1.0700 2.00000 248 -1.0475 2.00000 249 -1.0392 2.00000 250 -1.0368 2.00000 251 -0.9944 2.00000 252 -0.9690 2.00000 253 -0.9567 2.00000 254 -0.9525 2.00000 255 -0.9390 2.00000 256 -0.9156 2.00000 257 -0.9057 2.00000 258 -0.9008 2.00000 259 -0.8858 2.00000 260 -0.8758 2.00000 261 -0.8732 2.00000 262 -0.8559 2.00000 263 -0.8340 2.00000 264 -0.8234 2.00000 265 -0.8040 2.00000 266 -0.7871 2.00000 267 -0.7541 2.00000 268 -0.7534 2.00000 269 -0.7331 2.00000 270 -0.7203 2.00000 271 -0.7114 2.00000 272 -0.6561 2.00000 273 -0.6557 2.00000 274 -0.6415 2.00000 275 -0.5775 2.00000 276 -0.5759 2.00000 277 -0.5529 2.00000 278 -0.5515 2.00000 279 -0.3656 2.00000 280 -0.3398 2.00000 281 5.2472 0.00000 282 5.4452 0.00000 283 6.2262 0.00000 284 6.2435 0.00000 285 6.3401 0.00000 286 6.4347 0.00000 287 6.6143 0.00000 288 6.7856 0.00000 289 6.8051 0.00000 290 6.8730 0.00000 291 7.0167 0.00000 292 7.0710 0.00000 293 7.1137 0.00000 294 7.1456 0.00000 295 7.2772 0.00000 296 7.3145 0.00000 297 7.3177 0.00000 298 7.3375 0.00000 299 7.3813 0.00000 300 7.6097 0.00000 301 7.6168 0.00000 302 7.6233 0.00000 303 7.7238 0.00000 304 7.7739 0.00000 305 7.7791 0.00000 306 7.8324 0.00000 307 7.8814 0.00000 308 7.9478 0.00000 309 7.9594 0.00000 310 8.0437 0.00000 311 8.0555 0.00000 312 8.0587 0.00000 313 8.0649 0.00000 314 8.0896 0.00000 315 8.1146 0.00000 316 8.1907 0.00000 317 8.2328 0.00000 318 8.2388 0.00000 319 8.2621 0.00000 320 8.2994 0.00000 321 8.3404 0.00000 322 8.3998 0.00000 323 8.4226 0.00000 324 8.4384 0.00000 325 8.4793 0.00000 326 8.5016 0.00000 327 8.5463 0.00000 328 8.5857 0.00000 329 8.5940 0.00000 330 8.6006 0.00000 331 8.6014 0.00000 332 8.7616 0.00000 333 8.7875 0.00000 334 8.7882 0.00000 335 8.7918 0.00000 336 8.7974 0.00000 337 8.8424 0.00000 338 8.8800 0.00000 339 8.9045 0.00000 340 8.9046 0.00000 341 8.9191 0.00000 342 8.9614 0.00000 343 8.9770 0.00000 344 8.9808 0.00000 345 9.0841 0.00000 346 9.0949 0.00000 347 9.1086 0.00000 348 9.1200 0.00000 349 9.1317 0.00000 350 9.1381 0.00000 351 9.2445 0.00000 352 9.2726 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9624 2.00000 2 -27.9624 2.00000 3 -27.6672 2.00000 4 -27.6672 2.00000 5 -27.5491 2.00000 6 -27.5491 2.00000 7 -27.5431 2.00000 8 -27.5431 2.00000 9 -23.4517 2.00000 10 -23.4439 2.00000 11 -23.3858 2.00000 12 -23.3809 2.00000 13 -23.1567 2.00000 14 -23.1501 2.00000 15 -23.0947 2.00000 16 -23.0910 2.00000 17 -19.9630 2.00000 18 -19.9291 2.00000 19 -19.8968 2.00000 20 -19.8524 2.00000 21 -19.7637 2.00000 22 -19.7608 2.00000 23 -19.7319 2.00000 24 -19.7306 2.00000 25 -19.6553 2.00000 26 -19.6417 2.00000 27 -19.6392 2.00000 28 -19.6376 2.00000 29 -19.5753 2.00000 30 -19.5753 2.00000 31 -19.5453 2.00000 32 -19.5359 2.00000 33 -19.5313 2.00000 34 -19.5147 2.00000 35 -19.4834 2.00000 36 -19.4813 2.00000 37 -19.2812 2.00000 38 -19.2544 2.00000 39 -19.2098 2.00000 40 -19.2017 2.00000 41 -19.1975 2.00000 42 -19.1863 2.00000 43 -19.1771 2.00000 44 -19.1698 2.00000 45 -19.1663 2.00000 46 -19.1572 2.00000 47 -19.1015 2.00000 48 -19.0846 2.00000 49 -19.0845 2.00000 50 -19.0567 2.00000 51 -18.9883 2.00000 52 -18.9533 2.00000 53 -18.9510 2.00000 54 -18.9470 2.00000 55 -18.9134 2.00000 56 -18.8964 2.00000 57 -18.8942 2.00000 58 -18.8928 2.00000 59 -18.8430 2.00000 60 -18.8217 2.00000 61 -18.7869 2.00000 62 -18.7638 2.00000 63 -13.4201 2.00000 64 -13.4198 2.00000 65 -12.8416 2.00000 66 -12.8414 2.00000 67 -12.7878 2.00000 68 -12.7873 2.00000 69 -12.7005 2.00000 70 -12.7003 2.00000 71 -11.4792 2.00000 72 -11.4788 2.00000 73 -11.4672 2.00000 74 -11.4664 2.00000 75 -11.4408 2.00000 76 -11.4405 2.00000 77 -11.2009 2.00000 78 -11.2009 2.00000 79 -11.1765 2.00000 80 -11.1760 2.00000 81 -11.1642 2.00000 82 -11.1637 2.00000 83 -11.1293 2.00000 84 -11.1293 2.00000 85 -11.0988 2.00000 86 -11.0988 2.00000 87 -11.0670 2.00000 88 -11.0669 2.00000 89 -11.0456 2.00000 90 -11.0454 2.00000 91 -11.0419 2.00000 92 -11.0417 2.00000 93 -11.0275 2.00000 94 -11.0274 2.00000 95 -9.4149 2.00000 96 -9.2226 2.00000 97 -9.2086 2.00000 98 -9.1016 2.00000 99 -9.0289 2.00000 100 -8.9149 2.00000 101 -8.8954 2.00000 102 -8.7302 2.00000 103 -7.9671 2.00000 104 -7.8976 2.00000 105 -7.8874 2.00000 106 -7.6935 2.00000 107 -7.6898 2.00000 108 -7.6407 2.00000 109 -7.6307 2.00000 110 -7.5980 2.00000 111 -7.5707 2.00000 112 -7.5586 2.00000 113 -7.4907 2.00000 114 -7.4273 2.00000 115 -7.4025 2.00000 116 -7.3829 2.00000 117 -7.3695 2.00000 118 -7.3668 2.00000 119 -7.2988 2.00000 120 -7.2844 2.00000 121 -7.2593 2.00000 122 -7.1866 2.00000 123 -7.1761 2.00000 124 -7.0933 2.00000 125 -7.0556 2.00000 126 -6.9277 2.00000 127 -6.8934 2.00000 128 -6.8863 2.00000 129 -6.7565 2.00000 130 -6.7290 2.00000 131 -6.7014 2.00000 132 -6.6754 2.00000 133 -6.5725 2.00000 134 -6.5537 2.00000 135 -6.5344 2.00000 136 -6.5298 2.00000 137 -6.3703 2.00000 138 -6.3099 2.00000 139 -6.3065 2.00000 140 -6.3051 2.00000 141 -6.2684 2.00000 142 -6.1595 2.00000 143 -6.1517 2.00000 144 -6.1449 2.00000 145 -5.9598 2.00000 146 -5.9494 2.00000 147 -5.7479 2.00000 148 -5.7326 2.00000 149 -5.3220 2.00000 150 -5.2793 2.00000 151 -5.1554 2.00000 152 -5.1492 2.00000 153 -4.9271 2.00000 154 -4.9227 2.00000 155 -4.8203 2.00000 156 -4.7831 2.00000 157 -4.7426 2.00000 158 -4.7184 2.00000 159 -4.5772 2.00000 160 -4.5587 2.00000 161 -4.5562 2.00000 162 -4.5306 2.00000 163 -4.4214 2.00000 164 -4.4116 2.00000 165 -4.3158 2.00000 166 -4.2904 2.00000 167 -4.2327 2.00000 168 -4.2018 2.00000 169 -3.8185 2.00000 170 -3.7939 2.00000 171 -3.7559 2.00000 172 -3.6173 2.00000 173 -3.5941 2.00000 174 -3.5852 2.00000 175 -3.4954 2.00000 176 -3.4326 2.00000 177 -3.3917 2.00000 178 -3.3553 2.00000 179 -3.3503 2.00000 180 -3.3473 2.00000 181 -3.3296 2.00000 182 -3.2370 2.00000 183 -3.2257 2.00000 184 -3.2228 2.00000 185 -3.1911 2.00000 186 -3.1741 2.00000 187 -3.1652 2.00000 188 -3.1285 2.00000 189 -3.1146 2.00000 190 -3.0971 2.00000 191 -3.0824 2.00000 192 -3.0491 2.00000 193 -3.0413 2.00000 194 -2.9577 2.00000 195 -2.9405 2.00000 196 -2.9274 2.00000 197 -2.8993 2.00000 198 -2.8565 2.00000 199 -2.7955 2.00000 200 -2.7900 2.00000 201 -2.7320 2.00000 202 -2.7256 2.00000 203 -2.6407 2.00000 204 -2.6354 2.00000 205 -2.6118 2.00000 206 -2.5869 2.00000 207 -2.5533 2.00000 208 -2.5454 2.00000 209 -2.4104 2.00000 210 -2.3789 2.00000 211 -2.3034 2.00000 212 -2.2794 2.00000 213 -2.2506 2.00000 214 -2.2442 2.00000 215 -2.1914 2.00000 216 -2.1743 2.00000 217 -2.1664 2.00000 218 -2.0520 2.00000 219 -2.0334 2.00000 220 -1.9761 2.00000 221 -1.9737 2.00000 222 -1.9439 2.00000 223 -1.8936 2.00000 224 -1.7996 2.00000 225 -1.7805 2.00000 226 -1.7695 2.00000 227 -1.7582 2.00000 228 -1.7493 2.00000 229 -1.5632 2.00000 230 -1.5535 2.00000 231 -1.5367 2.00000 232 -1.5220 2.00000 233 -1.4869 2.00000 234 -1.4754 2.00000 235 -1.4245 2.00000 236 -1.3927 2.00000 237 -1.3143 2.00000 238 -1.3045 2.00000 239 -1.2573 2.00000 240 -1.2034 2.00000 241 -1.1806 2.00000 242 -1.1712 2.00000 243 -1.1588 2.00000 244 -1.1578 2.00000 245 -1.1214 2.00000 246 -1.1122 2.00000 247 -1.0837 2.00000 248 -1.0415 2.00000 249 -1.0330 2.00000 250 -1.0084 2.00000 251 -1.0076 2.00000 252 -0.9877 2.00000 253 -0.9734 2.00000 254 -0.9673 2.00000 255 -0.9528 2.00000 256 -0.9211 2.00000 257 -0.8953 2.00000 258 -0.8845 2.00000 259 -0.8782 2.00000 260 -0.8665 2.00000 261 -0.8564 2.00000 262 -0.8306 2.00000 263 -0.8192 2.00000 264 -0.8080 2.00000 265 -0.8035 2.00000 266 -0.7910 2.00000 267 -0.7789 2.00000 268 -0.7779 2.00000 269 -0.7249 2.00000 270 -0.7175 2.00000 271 -0.7015 2.00000 272 -0.6843 2.00000 273 -0.6500 2.00000 274 -0.6451 2.00000 275 -0.6108 2.00000 276 -0.5772 2.00000 277 -0.5668 2.00000 278 -0.4961 2.00000 279 -0.3658 2.00000 280 -0.3572 2.00000 281 5.4193 0.00000 282 5.6716 0.00000 283 5.8055 0.00000 284 5.8808 0.00000 285 6.4067 0.00000 286 6.4804 0.00000 287 6.6144 0.00000 288 6.7651 0.00000 289 6.7746 0.00000 290 6.9095 0.00000 291 7.0839 0.00000 292 7.0968 0.00000 293 7.1910 0.00000 294 7.2639 0.00000 295 7.3119 0.00000 296 7.3398 0.00000 297 7.3746 0.00000 298 7.4601 0.00000 299 7.5180 0.00000 300 7.5257 0.00000 301 7.5939 0.00000 302 7.6303 0.00000 303 7.6429 0.00000 304 7.7895 0.00000 305 7.8318 0.00000 306 7.8370 0.00000 307 7.9119 0.00000 308 7.9138 0.00000 309 7.9256 0.00000 310 7.9567 0.00000 311 8.0392 0.00000 312 8.0501 0.00000 313 8.0633 0.00000 314 8.1101 0.00000 315 8.1335 0.00000 316 8.1807 0.00000 317 8.2119 0.00000 318 8.2240 0.00000 319 8.2559 0.00000 320 8.2611 0.00000 321 8.3757 0.00000 322 8.3875 0.00000 323 8.4003 0.00000 324 8.4430 0.00000 325 8.4799 0.00000 326 8.4959 0.00000 327 8.5138 0.00000 328 8.5343 0.00000 329 8.5651 0.00000 330 8.5769 0.00000 331 8.6437 0.00000 332 8.6573 0.00000 333 8.6655 0.00000 334 8.7352 0.00000 335 8.7880 0.00000 336 8.8061 0.00000 337 8.8110 0.00000 338 8.8219 0.00000 339 8.8618 0.00000 340 8.9190 0.00000 341 8.9378 0.00000 342 9.0161 0.00000 343 9.0598 0.00000 344 9.0678 0.00000 345 9.1049 0.00000 346 9.1263 0.00000 347 9.1498 0.00000 348 9.1696 0.00000 349 9.1697 0.00000 350 9.1901 0.00000 351 9.2036 0.00000 352 9.2924 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9624 2.00000 2 -27.9624 2.00000 3 -27.6672 2.00000 4 -27.6671 2.00000 5 -27.5491 2.00000 6 -27.5491 2.00000 7 -27.5432 2.00000 8 -27.5430 2.00000 9 -23.4509 2.00000 10 -23.4446 2.00000 11 -23.3867 2.00000 12 -23.3800 2.00000 13 -23.1572 2.00000 14 -23.1496 2.00000 15 -23.0942 2.00000 16 -23.0916 2.00000 17 -19.9634 2.00000 18 -19.9284 2.00000 19 -19.8974 2.00000 20 -19.8513 2.00000 21 -19.7619 2.00000 22 -19.7608 2.00000 23 -19.7358 2.00000 24 -19.7309 2.00000 25 -19.6506 2.00000 26 -19.6434 2.00000 27 -19.6400 2.00000 28 -19.6380 2.00000 29 -19.5766 2.00000 30 -19.5746 2.00000 31 -19.5470 2.00000 32 -19.5314 2.00000 33 -19.5313 2.00000 34 -19.5188 2.00000 35 -19.4838 2.00000 36 -19.4794 2.00000 37 -19.2776 2.00000 38 -19.2564 2.00000 39 -19.2155 2.00000 40 -19.2006 2.00000 41 -19.1968 2.00000 42 -19.1867 2.00000 43 -19.1785 2.00000 44 -19.1683 2.00000 45 -19.1677 2.00000 46 -19.1577 2.00000 47 -19.0902 2.00000 48 -19.0871 2.00000 49 -19.0824 2.00000 50 -19.0622 2.00000 51 -18.9880 2.00000 52 -18.9532 2.00000 53 -18.9523 2.00000 54 -18.9476 2.00000 55 -18.9141 2.00000 56 -18.8968 2.00000 57 -18.8929 2.00000 58 -18.8926 2.00000 59 -18.8424 2.00000 60 -18.8221 2.00000 61 -18.7872 2.00000 62 -18.7637 2.00000 63 -13.4205 2.00000 64 -13.4194 2.00000 65 -12.8440 2.00000 66 -12.8389 2.00000 67 -12.7890 2.00000 68 -12.7859 2.00000 69 -12.7028 2.00000 70 -12.6980 2.00000 71 -11.4792 2.00000 72 -11.4790 2.00000 73 -11.4686 2.00000 74 -11.4650 2.00000 75 -11.4408 2.00000 76 -11.4405 2.00000 77 -11.2024 2.00000 78 -11.1993 2.00000 79 -11.1770 2.00000 80 -11.1737 2.00000 81 -11.1660 2.00000 82 -11.1644 2.00000 83 -11.1341 2.00000 84 -11.1235 2.00000 85 -11.1017 2.00000 86 -11.0973 2.00000 87 -11.0693 2.00000 88 -11.0646 2.00000 89 -11.0477 2.00000 90 -11.0427 2.00000 91 -11.0427 2.00000 92 -11.0412 2.00000 93 -11.0292 2.00000 94 -11.0259 2.00000 95 -9.4150 2.00000 96 -9.2209 2.00000 97 -9.2063 2.00000 98 -9.0934 2.00000 99 -9.0356 2.00000 100 -8.9169 2.00000 101 -8.9032 2.00000 102 -8.7252 2.00000 103 -7.9688 2.00000 104 -7.8963 2.00000 105 -7.8859 2.00000 106 -7.7058 2.00000 107 -7.6764 2.00000 108 -7.6498 2.00000 109 -7.6303 2.00000 110 -7.6092 2.00000 111 -7.5907 2.00000 112 -7.4989 2.00000 113 -7.4903 2.00000 114 -7.4489 2.00000 115 -7.4238 2.00000 116 -7.3882 2.00000 117 -7.3621 2.00000 118 -7.3173 2.00000 119 -7.3055 2.00000 120 -7.2762 2.00000 121 -7.2713 2.00000 122 -7.2132 2.00000 123 -7.1725 2.00000 124 -7.1055 2.00000 125 -7.0437 2.00000 126 -6.9195 2.00000 127 -6.8886 2.00000 128 -6.8699 2.00000 129 -6.7689 2.00000 130 -6.7602 2.00000 131 -6.6927 2.00000 132 -6.6317 2.00000 133 -6.6133 2.00000 134 -6.6129 2.00000 135 -6.5198 2.00000 136 -6.4943 2.00000 137 -6.3451 2.00000 138 -6.3110 2.00000 139 -6.3080 2.00000 140 -6.3066 2.00000 141 -6.2674 2.00000 142 -6.1843 2.00000 143 -6.1446 2.00000 144 -6.1344 2.00000 145 -5.9743 2.00000 146 -5.9318 2.00000 147 -5.7457 2.00000 148 -5.7406 2.00000 149 -5.3325 2.00000 150 -5.2214 2.00000 151 -5.1973 2.00000 152 -5.1458 2.00000 153 -4.9459 2.00000 154 -4.9150 2.00000 155 -4.8215 2.00000 156 -4.7958 2.00000 157 -4.7690 2.00000 158 -4.6529 2.00000 159 -4.5933 2.00000 160 -4.5500 2.00000 161 -4.5462 2.00000 162 -4.5396 2.00000 163 -4.4603 2.00000 164 -4.3998 2.00000 165 -4.3109 2.00000 166 -4.2980 2.00000 167 -4.2284 2.00000 168 -4.2079 2.00000 169 -3.8111 2.00000 170 -3.7935 2.00000 171 -3.7706 2.00000 172 -3.6191 2.00000 173 -3.6091 2.00000 174 -3.5543 2.00000 175 -3.4764 2.00000 176 -3.4190 2.00000 177 -3.3845 2.00000 178 -3.3813 2.00000 179 -3.3517 2.00000 180 -3.3417 2.00000 181 -3.3140 2.00000 182 -3.2708 2.00000 183 -3.2399 2.00000 184 -3.2101 2.00000 185 -3.1731 2.00000 186 -3.1635 2.00000 187 -3.1606 2.00000 188 -3.1425 2.00000 189 -3.1037 2.00000 190 -3.0928 2.00000 191 -3.0791 2.00000 192 -3.0529 2.00000 193 -3.0313 2.00000 194 -2.9756 2.00000 195 -2.9551 2.00000 196 -2.9536 2.00000 197 -2.8990 2.00000 198 -2.8304 2.00000 199 -2.8109 2.00000 200 -2.7778 2.00000 201 -2.7246 2.00000 202 -2.7098 2.00000 203 -2.6424 2.00000 204 -2.6386 2.00000 205 -2.6173 2.00000 206 -2.5702 2.00000 207 -2.5494 2.00000 208 -2.5392 2.00000 209 -2.4478 2.00000 210 -2.3668 2.00000 211 -2.2882 2.00000 212 -2.2870 2.00000 213 -2.2515 2.00000 214 -2.2468 2.00000 215 -2.1928 2.00000 216 -2.1695 2.00000 217 -2.1655 2.00000 218 -2.0629 2.00000 219 -2.0158 2.00000 220 -1.9872 2.00000 221 -1.9756 2.00000 222 -1.9558 2.00000 223 -1.8962 2.00000 224 -1.7952 2.00000 225 -1.7917 2.00000 226 -1.7738 2.00000 227 -1.7720 2.00000 228 -1.7457 2.00000 229 -1.5562 2.00000 230 -1.5516 2.00000 231 -1.5385 2.00000 232 -1.5195 2.00000 233 -1.4753 2.00000 234 -1.4724 2.00000 235 -1.4161 2.00000 236 -1.3898 2.00000 237 -1.3148 2.00000 238 -1.2934 2.00000 239 -1.2461 2.00000 240 -1.2369 2.00000 241 -1.2006 2.00000 242 -1.1940 2.00000 243 -1.1625 2.00000 244 -1.1557 2.00000 245 -1.1325 2.00000 246 -1.1231 2.00000 247 -1.0602 2.00000 248 -1.0571 2.00000 249 -1.0257 2.00000 250 -1.0053 2.00000 251 -1.0026 2.00000 252 -0.9757 2.00000 253 -0.9524 2.00000 254 -0.9292 2.00000 255 -0.9278 2.00000 256 -0.9138 2.00000 257 -0.9092 2.00000 258 -0.9061 2.00000 259 -0.8844 2.00000 260 -0.8621 2.00000 261 -0.8607 2.00000 262 -0.8433 2.00000 263 -0.8405 2.00000 264 -0.8155 2.00000 265 -0.8103 2.00000 266 -0.7891 2.00000 267 -0.7620 2.00000 268 -0.7486 2.00000 269 -0.7258 2.00000 270 -0.7251 2.00000 271 -0.7040 2.00000 272 -0.6645 2.00000 273 -0.6543 2.00000 274 -0.6488 2.00000 275 -0.6320 2.00000 276 -0.6008 2.00000 277 -0.5571 2.00000 278 -0.4968 2.00000 279 -0.3577 2.00000 280 -0.3547 2.00000 281 5.5118 0.00000 282 5.6950 0.00000 283 5.9433 0.00000 284 5.9971 0.00000 285 6.0639 0.00000 286 6.2119 0.00000 287 6.3885 0.00000 288 6.7004 0.00000 289 6.9936 0.00000 290 7.0161 0.00000 291 7.1792 0.00000 292 7.2124 0.00000 293 7.2331 0.00000 294 7.3059 0.00000 295 7.3345 0.00000 296 7.3811 0.00000 297 7.3916 0.00000 298 7.4058 0.00000 299 7.4564 0.00000 300 7.5810 0.00000 301 7.6023 0.00000 302 7.6675 0.00000 303 7.7639 0.00000 304 7.7809 0.00000 305 7.7856 0.00000 306 7.8529 0.00000 307 7.8810 0.00000 308 7.8956 0.00000 309 7.9381 0.00000 310 7.9970 0.00000 311 8.0094 0.00000 312 8.0737 0.00000 313 8.0802 0.00000 314 8.1277 0.00000 315 8.1395 0.00000 316 8.1451 0.00000 317 8.1720 0.00000 318 8.2457 0.00000 319 8.2498 0.00000 320 8.2684 0.00000 321 8.3077 0.00000 322 8.3409 0.00000 323 8.3862 0.00000 324 8.4074 0.00000 325 8.4156 0.00000 326 8.4508 0.00000 327 8.4737 0.00000 328 8.5628 0.00000 329 8.5733 0.00000 330 8.5831 0.00000 331 8.6186 0.00000 332 8.6472 0.00000 333 8.7194 0.00000 334 8.7595 0.00000 335 8.7931 0.00000 336 8.7996 0.00000 337 8.8065 0.00000 338 8.8657 0.00000 339 8.8760 0.00000 340 8.9081 0.00000 341 8.9147 0.00000 342 8.9357 0.00000 343 8.9499 0.00000 344 9.0672 0.00000 345 9.0762 0.00000 346 9.1404 0.00000 347 9.1860 0.00000 348 9.2303 0.00000 349 9.2455 0.00000 350 9.2575 0.00000 351 9.2755 0.00000 352 9.2826 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.157 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.157 -2.165 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.719 0.000 -0.000 -16.474 0.000 -0.000 -0.001 -0.001 0.000 -16.722 0.001 0.000 -16.477 0.001 -0.001 -0.002 -0.000 0.001 -16.721 -0.000 0.001 -16.476 0.000 0.000 -16.474 0.000 -0.000 -16.224 0.000 -0.000 -0.001 -0.001 0.000 -16.477 0.001 0.000 -16.227 0.001 -0.001 -0.002 -0.000 0.001 -16.476 -0.000 0.001 -16.226 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.027 0.000 0.019 0.027 0.000 0.000 0.001 -0.001 0.001 -0.006 0.226 0.000 0.089 0.017 0.000 -0.077 -0.003 0.000 0.000 0.000 -0.001 -0.001 0.000 0.000 3.434 0.000 0.000 -1.402 0.000 0.000 0.037 0.009 0.000 0.000 0.000 -0.018 0.089 0.000 3.239 0.005 0.000 -1.247 0.006 0.000 0.000 0.034 -0.013 -0.005 -0.027 0.017 0.000 0.005 3.327 0.000 0.006 -1.320 0.000 0.000 -0.018 -0.008 -0.011 0.000 0.000 -1.402 0.000 0.000 1.382 0.000 0.000 -0.029 -0.008 0.000 0.000 0.000 0.019 -0.077 0.000 -1.247 0.006 0.000 1.265 -0.016 0.000 0.000 -0.028 0.014 0.005 0.027 -0.003 0.000 0.006 -1.320 0.000 -0.016 1.323 0.000 0.000 0.014 0.008 0.012 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.018 0.000 -0.028 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.005 -0.011 0.000 0.005 0.012 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998855 Edisp (eV): -12.73460 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.15054 1161.15054 1161.15054 Ewald -5453.87987 -8342.77150 -7267.89325 0.00000 -0.00000 388.98022 Hartree 5813.26811 3864.18607 4343.96026 0.00001 0.00000 257.70599 E(xc) -2509.77326 -2514.21514 -2510.81915 0.00015 0.00003 1.24733 Local -8654.03298 -4021.23781 -5367.16453 0.00171 -0.00000 -623.98572 n-local -688.34210 -696.94898 -688.07596 -0.01462 -0.00016 -1.92103 augment 157.45215 170.46685 155.89824 -0.00081 -0.00030 -0.57404 Kinetic 10187.42875 10394.20656 10186.77286 0.06335 0.00135 -21.79801 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87822 -14.98309 -13.66571 -0.00000 0.00000 0.37862 ------------------------------------------------------------------------------------- Total -0.60688 -0.14650 0.16329 0.00000 0.00000 0.03335 in kB -0.65385 -0.15783 0.17593 0.00000 0.00000 0.03593 external pressure = -0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.09 direct lattice vectors reciprocal lattice vectors 19.739760451 0.000000000 -0.094890127 0.050681346 -0.062546669 0.004611992 9.869880225 7.994030851 -0.047445064 0.000000000 0.125093338 0.000000000 -0.857944709 0.000000000 9.427986275 0.000510094 0.000000000 0.106113607 length of vectors 19.739988520 12.701232852 9.466942184 0.080634702 0.125093338 0.106114833 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.789E-05 0.475E+02 0.127E+03 -.300E-11 -.480E+02 0.607E+00 0.271E-19 0.516E+00 -.589E-03 0.728E-06 0.257E-02 0.128E+03 -.789E-05 -.475E+02 -.127E+03 0.291E-11 0.480E+02 -.607E+00 -.271E-19 -.516E+00 0.589E-03 -.728E-06 -.257E-02 -.133E+03 0.698E-06 0.584E+02 0.132E+03 -.356E-11 -.586E+02 0.543E+00 -.169E-20 0.997E-01 0.116E-02 -.599E-06 -.174E-02 0.133E+03 -.698E-06 -.584E+02 -.132E+03 0.356E-11 0.586E+02 -.543E+00 0.169E-20 -.997E-01 -.116E-02 0.599E-06 0.174E-02 -.370E+02 -.790E+02 -.639E+02 0.365E+02 0.784E+02 0.645E+02 0.482E+00 0.589E+00 -.454E+00 -.419E-04 -.661E-02 -.563E-03 0.370E+02 -.790E+02 0.639E+02 -.365E+02 0.784E+02 -.645E+02 -.482E+00 0.589E+00 0.454E+00 0.416E-04 -.661E-02 0.563E-03 0.370E+02 0.790E+02 0.639E+02 -.365E+02 -.784E+02 -.645E+02 -.482E+00 -.589E+00 0.454E+00 0.419E-04 0.661E-02 0.563E-03 -.370E+02 0.790E+02 -.639E+02 0.365E+02 -.784E+02 0.645E+02 0.482E+00 -.589E+00 -.454E+00 -.416E-04 0.661E-02 -.563E-03 -.741E-12 0.762E-13 -.218E-11 -.165E-13 0.234E-14 -.157E-13 -.203E-28 0.000E+00 0.000E+00 -.848E-12 0.698E-12 0.379E-12 -.190E-14 0.130E-12 0.674E-14 -.300E-13 0.270E-13 0.134E-12 0.505E-28 0.000E+00 0.000E+00 -.447E-13 0.350E-12 -.430E-12 -.347E-13 -.224E-13 -.212E-13 -.499E-13 -.252E-13 -.386E-13 0.000E+00 0.000E+00 0.202E-27 0.655E-12 -.504E-12 -.294E-12 -.452E-12 -.407E-12 0.185E-11 -.399E-13 0.194E-13 -.342E-13 -.126E-28 0.000E+00 0.000E+00 -.132E-12 0.163E-12 -.808E-12 -.152E+01 0.132E+01 0.150E+01 0.145E+01 -.121E+01 -.187E+01 0.922E-01 -.858E-01 0.404E+00 -.190E-03 -.252E-03 0.111E-02 0.152E+01 0.132E+01 -.150E+01 -.145E+01 -.121E+01 0.187E+01 -.922E-01 -.858E-01 -.404E+00 0.190E-03 -.252E-03 -.111E-02 0.152E+01 -.132E+01 -.150E+01 -.145E+01 0.121E+01 0.187E+01 -.922E-01 0.858E-01 -.404E+00 0.190E-03 0.252E-03 -.111E-02 -.152E+01 -.132E+01 0.150E+01 0.145E+01 0.121E+01 -.187E+01 0.922E-01 0.858E-01 0.404E+00 -.190E-03 0.252E-03 0.111E-02 -.543E+02 -.343E+00 -.283E+01 0.532E+02 -.143E+01 0.354E+01 0.101E+01 0.175E+01 -.715E+00 -.235E-02 -.235E-02 0.180E-02 0.543E+02 -.343E+00 0.283E+01 -.532E+02 -.143E+01 -.354E+01 -.101E+01 0.175E+01 0.715E+00 0.235E-02 -.235E-02 -.180E-02 0.543E+02 0.343E+00 0.283E+01 -.532E+02 0.143E+01 -.354E+01 -.101E+01 -.175E+01 0.715E+00 0.235E-02 0.235E-02 -.180E-02 -.543E+02 0.343E+00 -.283E+01 0.532E+02 0.143E+01 0.354E+01 0.101E+01 -.175E+01 -.715E+00 -.235E-02 0.235E-02 0.180E-02 0.512E+02 0.349E+01 0.109E+02 -.536E+02 -.220E+01 -.110E+02 0.235E+01 -.133E+01 0.269E-01 0.505E-02 0.659E-03 0.367E-04 -.512E+02 0.349E+01 -.109E+02 0.536E+02 -.220E+01 0.110E+02 -.235E+01 -.133E+01 -.269E-01 -.505E-02 0.658E-03 -.367E-04 -.512E+02 -.349E+01 -.109E+02 0.536E+02 0.220E+01 0.110E+02 -.235E+01 0.133E+01 -.269E-01 -.505E-02 -.659E-03 -.367E-04 0.512E+02 -.349E+01 0.109E+02 -.536E+02 0.220E+01 -.110E+02 0.235E+01 0.133E+01 0.269E-01 0.505E-02 -.658E-03 0.367E-04 0.114E+02 -.390E-05 -.529E+02 -.118E+02 -.569E-12 0.532E+02 0.389E+00 0.000E+00 -.247E+00 -.862E-02 -.266E-06 0.353E-02 -.114E+02 0.390E-05 0.529E+02 0.118E+02 0.642E-12 -.532E+02 -.389E+00 0.000E+00 0.247E+00 0.862E-02 0.266E-06 -.353E-02 0.336E+02 0.602E-06 0.725E+02 -.342E+02 -.505E-11 -.730E+02 0.645E+00 0.542E-19 0.555E+00 0.386E-03 -.726E-06 0.868E-02 -.336E+02 -.602E-06 -.725E+02 0.342E+02 0.498E-11 0.730E+02 -.645E+00 -.542E-19 -.555E+00 -.386E-03 0.726E-06 -.868E-02 0.185E+02 -.789E+02 0.294E+02 -.188E+02 0.790E+02 -.298E+02 0.314E+00 -.772E-01 0.276E+00 -.503E-02 -.139E-02 0.156E-02 -.185E+02 -.789E+02 -.294E+02 0.188E+02 0.790E+02 0.298E+02 -.314E+00 -.772E-01 -.276E+00 0.503E-02 -.139E-02 -.156E-02 -.185E+02 0.789E+02 -.294E+02 0.188E+02 -.790E+02 0.298E+02 -.314E+00 0.772E-01 -.276E+00 0.503E-02 0.139E-02 -.156E-02 0.185E+02 0.789E+02 0.294E+02 -.188E+02 -.790E+02 -.298E+02 0.314E+00 0.772E-01 0.276E+00 -.503E-02 0.139E-02 0.156E-02 0.246E+02 -.217E+03 0.975E+02 -.349E+02 0.253E+03 -.117E+03 0.103E+02 -.356E+02 0.195E+02 0.324E-02 -.797E-02 0.210E-02 -.246E+02 -.217E+03 -.975E+02 0.349E+02 0.253E+03 0.117E+03 -.103E+02 -.356E+02 -.195E+02 -.324E-02 -.798E-02 -.210E-02 -.246E+02 0.217E+03 -.975E+02 0.349E+02 -.253E+03 0.117E+03 -.103E+02 0.356E+02 -.195E+02 -.324E-02 0.797E-02 -.210E-02 0.246E+02 0.217E+03 0.975E+02 -.349E+02 -.253E+03 -.117E+03 0.103E+02 0.356E+02 0.195E+02 0.324E-02 0.798E-02 0.210E-02 0.887E+01 0.227E+03 0.112E+03 -.176E+02 -.264E+03 -.133E+03 0.874E+01 0.364E+02 0.217E+02 -.104E-02 0.169E-02 0.202E-02 -.887E+01 0.227E+03 -.112E+03 0.176E+02 -.264E+03 0.133E+03 -.874E+01 0.364E+02 -.217E+02 0.104E-02 0.169E-02 -.202E-02 -.887E+01 -.227E+03 -.112E+03 0.176E+02 0.264E+03 0.133E+03 -.874E+01 -.364E+02 -.217E+02 0.104E-02 -.169E-02 -.202E-02 0.887E+01 -.227E+03 0.112E+03 -.176E+02 0.264E+03 -.133E+03 0.874E+01 -.364E+02 0.217E+02 -.104E-02 -.169E-02 0.202E-02 0.358E+02 0.445E+01 -.233E+03 -.500E+02 -.525E+01 0.274E+03 0.143E+02 0.785E+00 -.415E+02 -.108E-02 -.320E-02 -.222E-02 -.358E+02 0.445E+01 0.233E+03 0.500E+02 -.525E+01 -.274E+03 -.143E+02 0.785E+00 0.415E+02 0.108E-02 -.320E-02 0.222E-02 -.358E+02 -.445E+01 0.233E+03 0.500E+02 0.525E+01 -.274E+03 -.143E+02 -.785E+00 0.415E+02 0.108E-02 0.320E-02 0.222E-02 0.358E+02 -.445E+01 -.233E+03 -.500E+02 0.525E+01 0.274E+03 0.143E+02 -.785E+00 -.415E+02 -.108E-02 0.320E-02 -.222E-02 -.110E+02 -.201E+03 0.107E+03 0.238E+01 0.235E+03 -.125E+03 0.871E+01 -.339E+02 0.180E+02 0.952E-03 -.465E-02 0.318E-02 0.110E+02 -.201E+03 -.107E+03 -.238E+01 0.235E+03 0.125E+03 -.871E+01 -.339E+02 -.180E+02 -.953E-03 -.465E-02 -.318E-02 0.110E+02 0.201E+03 -.107E+03 -.238E+01 -.235E+03 0.125E+03 -.871E+01 0.339E+02 -.180E+02 -.952E-03 0.465E-02 -.318E-02 -.110E+02 0.201E+03 0.107E+03 0.238E+01 -.235E+03 -.125E+03 0.871E+01 0.339E+02 0.180E+02 0.953E-03 0.465E-02 0.318E-02 0.135E+02 0.197E+03 0.106E+03 -.244E+02 -.229E+03 -.123E+03 0.109E+02 0.323E+02 0.172E+02 0.915E-03 0.436E-02 -.253E-02 -.135E+02 0.197E+03 -.106E+03 0.244E+02 -.229E+03 0.123E+03 -.109E+02 0.323E+02 -.172E+02 -.915E-03 0.436E-02 0.253E-02 -.135E+02 -.197E+03 -.106E+03 0.244E+02 0.229E+03 0.123E+03 -.109E+02 -.323E+02 -.172E+02 -.915E-03 -.436E-02 0.253E-02 0.135E+02 -.197E+03 0.106E+03 -.244E+02 0.229E+03 -.123E+03 0.109E+02 -.323E+02 0.172E+02 0.915E-03 -.436E-02 -.253E-02 0.274E+02 -.110E+01 -.223E+03 -.402E+02 0.184E+01 0.262E+03 0.128E+02 -.696E+00 -.392E+02 -.708E-04 0.824E-03 -.252E-02 -.274E+02 -.110E+01 0.223E+03 0.402E+02 0.184E+01 -.262E+03 -.128E+02 -.696E+00 0.392E+02 0.703E-04 0.824E-03 0.252E-02 -.274E+02 0.110E+01 0.223E+03 0.402E+02 -.184E+01 -.262E+03 -.128E+02 0.696E+00 0.392E+02 0.708E-04 -.824E-03 0.252E-02 0.274E+02 0.110E+01 -.223E+03 -.402E+02 -.184E+01 0.262E+03 0.128E+02 0.696E+00 -.392E+02 -.703E-04 -.824E-03 -.252E-02 -.247E+03 -.493E+02 -.110E+02 0.287E+03 0.558E+02 0.150E+02 -.404E+02 -.647E+01 -.398E+01 -.760E-02 0.375E-03 0.897E-04 0.247E+03 -.493E+02 0.110E+02 -.287E+03 0.558E+02 -.150E+02 0.404E+02 -.647E+01 0.398E+01 0.760E-02 0.375E-03 -.898E-04 0.247E+03 0.493E+02 0.110E+02 -.287E+03 -.558E+02 -.150E+02 0.404E+02 0.647E+01 0.398E+01 0.760E-02 -.375E-03 -.897E-04 -.247E+03 0.493E+02 -.110E+02 0.287E+03 -.558E+02 0.150E+02 -.404E+02 0.647E+01 -.398E+01 -.760E-02 -.375E-03 0.898E-04 -.274E+03 0.195E+02 -.121E+01 0.321E+03 -.209E+02 0.180E+01 -.472E+02 0.147E+01 -.599E+00 -.714E-02 0.673E-03 -.331E-03 0.274E+03 0.195E+02 0.121E+01 -.321E+03 -.209E+02 -.180E+01 0.472E+02 0.147E+01 0.599E+00 0.714E-02 0.674E-03 0.331E-03 0.274E+03 -.195E+02 0.121E+01 -.321E+03 0.209E+02 -.180E+01 0.472E+02 -.147E+01 0.599E+00 0.714E-02 -.673E-03 0.331E-03 -.274E+03 -.195E+02 -.121E+01 0.321E+03 0.209E+02 0.180E+01 -.472E+02 -.147E+01 -.599E+00 -.714E-02 -.674E-03 -.331E-03 -.707E+01 -.644E-06 -.117E+03 -.817E+01 0.216E-11 0.854E+02 0.153E+02 0.271E-19 0.320E+02 -.984E-02 -.246E-06 0.395E-02 0.707E+01 0.644E-06 0.117E+03 0.817E+01 -.213E-11 -.854E+02 -.153E+02 -.271E-19 -.320E+02 0.984E-02 0.246E-06 -.395E-02 -.134E+01 0.558E-05 -.103E+03 -.210E+01 0.183E-11 0.698E+02 0.347E+01 0.000E+00 0.332E+02 -.195E-02 0.207E-06 -.138E-02 0.134E+01 -.558E-05 0.103E+03 0.210E+01 -.193E-11 -.698E+02 -.347E+01 0.000E+00 -.332E+02 0.195E-02 -.207E-06 0.138E-02 0.219E+02 0.524E+02 0.754E+00 -.279E+02 -.198E+02 -.993E+01 0.601E+01 -.326E+02 0.918E+01 0.608E-02 0.507E-02 0.683E-02 -.219E+02 0.524E+02 -.754E+00 0.279E+02 -.198E+02 0.993E+01 -.601E+01 -.326E+02 -.918E+01 -.608E-02 0.507E-02 -.683E-02 -.219E+02 -.524E+02 -.754E+00 0.279E+02 0.198E+02 0.993E+01 -.601E+01 0.326E+02 -.918E+01 -.608E-02 -.507E-02 -.683E-02 0.219E+02 -.524E+02 0.754E+00 -.279E+02 0.198E+02 -.993E+01 0.601E+01 0.326E+02 0.918E+01 0.608E-02 -.507E-02 0.683E-02 0.197E+02 -.109E+03 0.140E+03 -.566E+02 0.104E+03 -.156E+03 0.369E+02 0.554E+01 0.158E+02 -.415E-02 -.333E-03 0.120E-01 -.197E+02 -.109E+03 -.140E+03 0.566E+02 0.104E+03 0.156E+03 -.369E+02 0.554E+01 -.158E+02 0.415E-02 -.333E-03 -.120E-01 -.197E+02 0.109E+03 -.140E+03 0.566E+02 -.104E+03 0.156E+03 -.369E+02 -.554E+01 -.158E+02 0.415E-02 0.333E-03 -.120E-01 0.197E+02 0.109E+03 0.140E+03 -.566E+02 -.104E+03 -.156E+03 0.369E+02 -.554E+01 0.158E+02 -.415E-02 0.333E-03 0.120E-01 0.251E+02 0.110E+03 0.958E+02 -.624E+02 -.982E+02 -.965E+02 0.373E+02 -.114E+02 0.775E+00 -.445E-02 0.325E-02 -.673E-02 -.251E+02 0.110E+03 -.958E+02 0.624E+02 -.982E+02 0.965E+02 -.373E+02 -.114E+02 -.775E+00 0.444E-02 0.325E-02 0.673E-02 -.251E+02 -.110E+03 -.958E+02 0.624E+02 0.982E+02 0.965E+02 -.373E+02 0.114E+02 -.775E+00 0.445E-02 -.325E-02 0.673E-02 0.251E+02 -.110E+03 0.958E+02 -.624E+02 0.982E+02 -.965E+02 0.373E+02 0.114E+02 0.775E+00 -.444E-02 -.325E-02 -.673E-02 -.188E+02 0.343E+02 -.281E+02 0.404E+02 -.126E+02 0.409E+02 -.216E+02 -.217E+02 -.128E+02 -.388E-02 -.251E-02 0.315E-02 0.188E+02 0.343E+02 0.281E+02 -.404E+02 -.126E+02 -.409E+02 0.216E+02 -.217E+02 0.128E+02 0.388E-02 -.251E-02 -.315E-02 0.188E+02 -.343E+02 0.281E+02 -.404E+02 0.126E+02 -.409E+02 0.216E+02 0.217E+02 0.128E+02 0.388E-02 0.251E-02 -.315E-02 -.188E+02 -.343E+02 -.281E+02 0.404E+02 0.126E+02 0.409E+02 -.216E+02 0.217E+02 -.128E+02 -.388E-02 0.251E-02 0.315E-02 0.324E+02 0.566E-05 -.501E+02 -.603E+02 0.377E-11 0.272E+02 0.279E+02 0.271E-19 0.228E+02 0.967E-03 0.841E-06 0.920E-03 -.324E+02 -.566E-05 0.501E+02 0.603E+02 -.386E-11 -.272E+02 -.279E+02 -.271E-19 -.228E+02 -.967E-03 -.841E-06 -.920E-03 -.731E+02 -.818E-05 -.337E+02 0.809E+02 0.459E-12 0.349E+02 -.788E+01 0.169E-20 -.118E+01 0.309E-05 -.842E-07 0.337E-03 0.731E+02 0.818E-05 0.337E+02 -.809E+02 -.453E-12 -.349E+02 0.788E+01 -.169E-20 0.118E+01 -.309E-05 0.842E-07 -.337E-03 0.294E+02 0.844E-07 -.929E+02 -.331E+02 0.440E-12 0.100E+03 0.374E+01 0.339E-20 -.756E+01 -.493E-03 -.621E-07 0.145E-03 -.294E+02 -.844E-07 0.929E+02 0.331E+02 -.441E-12 -.100E+03 -.374E+01 -.339E-20 0.756E+01 0.493E-03 0.621E-07 -.145E-03 -.522E+02 -.323E-06 -.387E+02 0.588E+02 0.660E-12 0.416E+02 -.663E+01 0.000E+00 -.294E+01 -.754E-03 0.439E-07 -.558E-03 0.522E+02 0.323E-06 0.387E+02 -.588E+02 -.653E-12 -.416E+02 0.663E+01 0.000E+00 0.294E+01 0.754E-03 -.439E-07 0.558E-03 0.491E+02 0.259E-05 -.874E+02 -.543E+02 0.171E-12 0.940E+02 0.526E+01 0.000E+00 -.656E+01 -.176E-03 0.136E-07 -.265E-03 -.491E+02 -.259E-05 0.874E+02 0.543E+02 -.172E-12 -.940E+02 -.526E+01 0.000E+00 0.656E+01 0.176E-03 -.136E-07 0.265E-03 -.357E+02 0.279E+02 -.483E+02 0.401E+02 -.299E+02 0.535E+02 -.435E+01 0.198E+01 -.518E+01 -.181E-03 0.435E-03 -.523E-03 0.357E+02 0.279E+02 0.483E+02 -.401E+02 -.299E+02 -.535E+02 0.435E+01 0.198E+01 0.518E+01 0.181E-03 0.436E-03 0.523E-03 0.357E+02 -.279E+02 0.483E+02 -.401E+02 0.299E+02 -.535E+02 0.435E+01 -.198E+01 0.518E+01 0.181E-03 -.435E-03 0.523E-03 -.357E+02 -.279E+02 -.483E+02 0.401E+02 0.299E+02 0.535E+02 -.435E+01 -.198E+01 -.518E+01 -.181E-03 -.436E-03 -.523E-03 0.383E+02 0.658E+02 0.219E+02 -.422E+02 -.719E+02 -.240E+02 0.394E+01 0.614E+01 0.210E+01 -.371E-03 -.130E-03 0.754E-04 -.383E+02 0.658E+02 -.219E+02 0.422E+02 -.719E+02 0.240E+02 -.394E+01 0.614E+01 -.210E+01 0.371E-03 -.129E-03 -.755E-04 -.383E+02 -.658E+02 -.219E+02 0.422E+02 0.719E+02 0.240E+02 -.394E+01 -.614E+01 -.210E+01 0.371E-03 0.130E-03 -.754E-04 0.383E+02 -.658E+02 0.219E+02 -.422E+02 0.719E+02 -.240E+02 0.394E+01 -.614E+01 0.210E+01 -.371E-03 0.129E-03 0.755E-04 -.616E+02 -.170E+02 0.484E+02 0.684E+02 0.164E+02 -.524E+02 -.683E+01 0.658E+00 0.403E+01 0.403E-03 -.296E-03 0.681E-04 0.616E+02 -.170E+02 -.484E+02 -.684E+02 0.164E+02 0.524E+02 0.683E+01 0.658E+00 -.403E+01 -.403E-03 -.296E-03 -.681E-04 0.616E+02 0.170E+02 -.484E+02 -.684E+02 -.164E+02 0.524E+02 0.683E+01 -.658E+00 -.403E+01 -.403E-03 0.296E-03 -.681E-04 -.616E+02 0.170E+02 0.484E+02 0.684E+02 -.164E+02 -.524E+02 -.683E+01 -.658E+00 0.403E+01 0.403E-03 0.296E-03 0.681E-04 -.243E+02 -.461E+02 -.242E+02 0.261E+02 0.496E+02 0.309E+02 -.182E+01 -.358E+01 -.675E+01 -.306E-03 -.269E-03 0.517E-03 0.243E+02 -.461E+02 0.242E+02 -.261E+02 0.496E+02 -.309E+02 0.182E+01 -.358E+01 0.675E+01 0.306E-03 -.269E-03 -.517E-03 0.243E+02 0.461E+02 0.242E+02 -.261E+02 -.496E+02 -.309E+02 0.182E+01 0.358E+01 0.675E+01 0.306E-03 0.269E-03 -.517E-03 -.243E+02 0.461E+02 -.242E+02 0.261E+02 -.496E+02 0.309E+02 -.182E+01 0.358E+01 -.675E+01 -.306E-03 0.269E-03 0.517E-03 -.497E+02 0.235E+02 0.644E+02 0.550E+02 -.232E+02 -.709E+02 -.526E+01 -.272E+00 0.650E+01 -.107E-02 0.429E-03 0.275E-03 0.497E+02 0.235E+02 -.644E+02 -.550E+02 -.232E+02 0.709E+02 0.526E+01 -.272E+00 -.650E+01 0.107E-02 0.429E-03 -.275E-03 0.497E+02 -.235E+02 -.644E+02 -.550E+02 0.232E+02 0.709E+02 0.526E+01 0.272E+00 -.650E+01 0.107E-02 -.429E-03 -.275E-03 -.497E+02 -.235E+02 0.644E+02 0.550E+02 0.232E+02 -.709E+02 -.526E+01 0.272E+00 0.650E+01 -.107E-02 -.429E-03 0.275E-03 -.343E+02 0.544E+02 -.235E+02 0.374E+02 -.588E+02 0.294E+02 -.317E+01 0.446E+01 -.593E+01 -.528E-03 0.456E-03 -.784E-03 0.343E+02 0.544E+02 0.235E+02 -.374E+02 -.588E+02 -.294E+02 0.317E+01 0.446E+01 0.593E+01 0.527E-03 0.456E-03 0.784E-03 0.343E+02 -.544E+02 0.235E+02 -.374E+02 0.588E+02 -.294E+02 0.317E+01 -.446E+01 0.593E+01 0.528E-03 -.456E-03 0.784E-03 -.343E+02 -.544E+02 -.235E+02 0.374E+02 0.588E+02 0.294E+02 -.317E+01 -.446E+01 -.593E+01 -.527E-03 -.456E-03 -.784E-03 -.170E+01 0.802E+02 -.301E+01 0.228E+01 -.879E+02 0.242E+01 -.616E+00 0.764E+01 0.587E+00 -.353E-03 -.334E-03 0.212E-03 0.170E+01 0.802E+02 0.301E+01 -.228E+01 -.879E+02 -.242E+01 0.616E+00 0.764E+01 -.587E+00 0.352E-03 -.334E-03 -.212E-03 0.170E+01 -.802E+02 0.301E+01 -.228E+01 0.879E+02 -.242E+01 0.616E+00 -.764E+01 -.587E+00 0.353E-03 0.334E-03 -.212E-03 -.170E+01 -.802E+02 -.301E+01 0.228E+01 0.879E+02 0.242E+01 -.616E+00 -.764E+01 0.587E+00 -.352E-03 0.334E-03 0.212E-03 0.450E+02 -.119E+02 0.215E+02 -.517E+02 0.137E+02 -.252E+02 0.669E+01 -.188E+01 0.379E+01 -.116E-02 0.370E-03 0.119E-04 -.450E+02 -.119E+02 -.215E+02 0.517E+02 0.137E+02 0.252E+02 -.669E+01 -.188E+01 -.379E+01 0.116E-02 0.370E-03 -.120E-04 -.450E+02 0.119E+02 -.215E+02 0.517E+02 -.137E+02 0.252E+02 -.669E+01 0.188E+01 -.379E+01 0.116E-02 -.370E-03 -.119E-04 0.450E+02 0.119E+02 0.215E+02 -.517E+02 -.137E+02 -.252E+02 0.669E+01 0.188E+01 0.379E+01 -.116E-02 -.370E-03 0.120E-04 -.592E+02 0.249E-05 0.154E+02 0.662E+02 0.691E-12 -.178E+02 -.700E+01 -.169E-20 0.239E+01 0.155E-03 0.149E-06 -.181E-03 0.592E+02 -.249E-05 -.154E+02 -.662E+02 -.683E-12 0.178E+02 0.700E+01 0.169E-20 -.239E+01 -.155E-03 -.149E-06 0.181E-03 0.133E+02 0.102E-05 -.792E+02 -.137E+02 0.323E-12 0.874E+02 0.440E+00 0.000E+00 -.809E+01 -.409E-03 0.304E-07 0.790E-03 -.133E+02 -.102E-05 0.792E+02 0.137E+02 -.330E-12 -.874E+02 -.440E+00 0.000E+00 0.809E+01 0.409E-03 -.304E-07 -.790E-03 ----------------------------------------------------------------------------------------------- -.189E-09 -.233E-09 0.584E-10 0.924E-13 -.366E-12 -.199E-12 0.169E-13 -.444E-14 -.107E-13 -.111E-10 0.317E-10 -.587E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38538 0.00000 3.91027 -0.001113 -0.000000 0.002960 5.49644 0.00000 5.42283 0.001113 -0.000000 -0.002960 2.97447 0.00000 8.71594 -0.006375 -0.000000 0.012523 15.90735 0.00000 0.61715 0.006375 -0.000000 -0.012523 22.85820 4.96354 7.83050 0.011412 -0.000601 -0.003089 15.76338 4.96354 1.40770 -0.011412 -0.000601 0.003089 5.89350 3.03049 1.45515 -0.011412 0.000601 0.003089 12.98832 3.03049 7.87795 0.011412 0.000601 -0.003089 9.44091 0.00000 4.66655 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.50597 3.99702 4.69027 -0.000000 -0.000000 -0.000000 14.37585 3.99702 4.64283 -0.000000 -0.000000 -0.000000 19.55046 4.00556 2.22310 0.020468 0.006738 0.044007 19.07112 4.00556 7.01511 -0.020468 0.006738 -0.044007 9.20124 3.98848 7.06256 -0.020468 -0.006738 -0.044007 9.68058 3.98848 2.27054 0.020468 -0.006738 0.044007 21.20193 5.28287 4.75617 -0.032553 -0.039128 0.013452 17.41964 5.28287 4.48204 0.032553 -0.039128 -0.013452 7.54976 2.71116 4.52948 0.032553 0.039128 -0.013452 11.33205 2.71116 4.80361 -0.032553 0.039128 0.013452 16.95199 2.73137 9.23553 -0.027980 -0.050911 -0.011459 21.66959 2.73137 0.00268 0.027980 -0.050911 0.011459 11.79971 5.26266 0.05012 0.027980 0.050911 0.011459 7.08211 5.26266 9.28297 -0.027980 0.050911 -0.011459 3.89851 0.00000 2.51256 0.002586 -0.000000 -0.005433 14.98331 0.00000 6.82054 -0.002586 -0.000000 0.005433 2.23187 0.00000 5.65052 0.006797 -0.000000 0.012818 16.64995 0.00000 3.68258 -0.006797 -0.000000 -0.012818 23.25684 6.19453 1.20051 -0.015046 0.010880 -0.010116 15.36473 6.19453 8.03770 0.015046 0.010880 0.010116 5.49485 1.79950 8.08514 0.015046 -0.010880 0.010116 13.38696 1.79950 1.24795 -0.015046 -0.010880 -0.010116 20.33966 3.85830 8.58546 -0.010163 0.067407 -0.055628 18.28192 3.85830 0.65274 0.010163 0.067407 0.055628 8.41204 4.13573 0.70019 0.010163 -0.067407 0.055628 10.46978 4.13573 8.63291 -0.010163 -0.067407 -0.055628 20.79115 4.15521 3.88950 0.005538 -0.022804 -0.012635 17.83043 4.15521 5.34871 -0.005538 -0.022804 0.012635 7.96055 3.83882 5.39615 -0.005538 0.022804 0.012635 10.92127 3.83882 3.93694 0.005538 0.022804 -0.012635 20.62432 5.12414 6.10374 -0.043509 -0.004039 0.014325 17.99726 5.12414 3.13446 0.043509 -0.004039 -0.014325 8.12738 2.86989 3.18191 0.043509 0.004039 -0.014325 10.75444 2.86989 6.15119 -0.043509 0.004039 0.014325 20.75560 6.57717 4.13543 0.013107 0.019749 0.035381 17.86597 6.57717 5.10278 -0.013107 0.019749 -0.035381 7.99609 1.41686 5.15022 -0.013107 -0.019749 -0.035381 10.88572 1.41686 4.18287 0.013107 -0.019749 0.035381 20.29118 1.44226 8.84711 0.004773 -0.060721 -0.058364 18.33040 1.44226 0.39109 -0.004773 -0.060721 0.058364 8.46052 6.55177 0.43854 -0.004773 0.060721 0.058364 10.42130 6.55177 8.89456 0.004773 0.060721 -0.058364 21.13526 2.91539 1.38189 0.008940 0.037660 0.101319 17.48632 2.91539 7.85632 -0.008940 0.037660 -0.101319 7.61644 5.07864 7.90376 -0.008940 -0.037660 -0.101319 11.26538 5.07864 1.42934 0.008940 -0.037660 0.101319 22.68728 5.35568 4.86134 0.049731 0.014912 -0.021942 15.93430 5.35568 4.37687 -0.049731 0.014912 0.021942 6.06442 2.63835 4.42431 -0.049731 -0.014912 0.021942 12.81740 2.63835 4.90878 0.049731 -0.014912 -0.021942 3.39976 2.68221 0.10617 -0.022130 -0.006498 0.018400 15.48205 2.68221 9.22692 0.022130 -0.006498 -0.018400 25.35193 5.31182 9.17948 0.022130 0.006498 -0.018400 13.26964 5.31182 0.05873 -0.022130 0.006498 0.018400 0.72916 0.00000 1.95187 0.021020 -0.000000 0.006190 18.15266 0.00000 7.38122 -0.021020 -0.000000 -0.006190 9.97099 0.00000 6.62256 0.027711 -0.000000 0.061303 8.91082 0.00000 2.71054 -0.027711 -0.000000 -0.061303 3.56770 2.74975 6.06123 -0.006131 -0.006771 -0.018591 15.31412 2.74975 3.27187 0.006131 -0.006771 0.018591 25.18400 5.24428 3.22442 0.006131 0.006771 0.018591 13.43758 5.24428 6.01378 -0.006131 0.006771 -0.018591 20.25711 5.81188 1.50268 0.021509 -0.003108 0.001921 18.36447 5.81188 7.73552 -0.021509 -0.003108 -0.001921 8.49459 2.18215 7.78297 -0.021509 0.003108 -0.001921 10.38723 2.18215 1.55013 0.021509 0.003108 0.001921 19.75005 2.23576 6.16872 0.027869 -0.003803 0.009156 18.87152 2.23576 3.06949 -0.027869 -0.003803 -0.009156 9.00164 5.75827 3.11693 -0.027869 0.003803 -0.009156 9.88017 5.75827 6.21616 0.027869 0.003803 0.009156 3.61198 2.99419 3.15142 -0.029006 -0.038567 -0.015883 15.26984 2.99419 6.18167 0.029006 -0.038567 0.015883 25.13972 4.99985 6.13423 0.029006 0.038567 0.015883 13.48186 4.99985 3.10398 -0.029006 0.038567 -0.015883 12.20826 0.00000 7.93445 0.072626 -0.000000 0.005047 6.67355 0.00000 1.39864 -0.072626 -0.000000 -0.005047 1.70053 0.00000 2.11352 -0.053381 -0.000000 0.028842 17.18128 0.00000 7.21958 0.053381 -0.000000 -0.028842 0.30831 0.00000 2.82898 0.010729 -0.000000 -0.044691 18.57350 0.00000 6.50411 -0.010729 -0.000000 0.044691 10.88030 0.00000 7.04205 -0.026476 -0.000000 -0.044027 8.00151 0.00000 2.29104 0.026476 -0.000000 0.044027 9.36588 0.00000 7.38352 0.006057 -0.000000 -0.035329 9.51593 0.00000 1.94957 -0.006057 -0.000000 0.035329 4.18520 2.44493 6.79433 0.033826 -0.002469 0.002713 14.69662 2.44493 2.53877 -0.033826 -0.002469 -0.002713 24.56650 5.54910 2.49132 -0.033826 0.002469 -0.002713 14.05508 5.54910 6.74689 0.033826 0.002469 0.002713 3.06506 1.93494 5.79642 0.009279 0.018996 0.016000 15.81676 1.93494 3.53668 -0.009279 0.018996 -0.016000 25.68664 6.05909 3.48923 -0.009279 -0.018996 -0.016000 12.93494 6.05909 5.74897 0.009279 -0.018996 0.016000 21.11534 5.73304 1.02299 0.001369 0.009548 0.011567 17.50624 5.73304 8.21522 -0.001369 0.009548 -0.011567 7.63636 2.26099 8.26266 -0.001369 -0.009548 -0.011567 11.24546 2.26099 1.07043 0.001369 -0.009548 0.011567 20.50802 6.25853 2.34844 -0.013865 0.000198 0.010632 18.11356 6.25853 6.88977 0.013865 0.000198 -0.010632 8.24368 1.73550 6.93722 0.013865 -0.000198 -0.010632 10.63814 1.73550 2.39588 -0.013865 -0.000198 0.010632 20.38314 2.26131 5.42649 -0.031558 0.012606 -0.017008 18.23844 2.26131 3.81172 0.031558 0.012606 0.017008 8.36856 5.73272 3.85916 0.031558 -0.012606 0.017008 10.51325 5.73272 5.47393 -0.031558 -0.012606 -0.017008 20.15961 1.69215 6.88002 -0.018260 0.013197 -0.022191 18.46197 1.69215 2.35819 0.018260 0.013197 0.022191 8.59209 6.30188 2.40563 0.018260 -0.013197 0.022191 10.28973 6.30188 6.92747 -0.018260 -0.013197 -0.022191 3.68353 2.00923 3.06978 -0.008982 0.046412 0.003514 15.19828 2.00923 6.26332 0.008982 0.046412 -0.003514 25.06816 5.98480 6.21587 0.008982 -0.046412 -0.003514 13.55341 5.98480 3.02233 -0.008982 -0.046412 0.003514 22.51374 3.21545 2.58091 0.011650 -0.028780 0.025815 16.10784 3.21545 6.65729 -0.011650 -0.028780 -0.025815 6.23796 4.77858 6.70474 -0.011650 0.028780 -0.025815 12.64386 4.77858 2.62836 0.011650 0.028780 0.025815 13.15885 0.00000 7.64069 -0.046546 -0.000000 0.014519 5.72297 0.00000 1.69240 0.046546 -0.000000 -0.014519 12.18101 0.00000 8.91615 0.026591 -0.000000 -0.021053 6.70080 0.00000 0.41694 -0.026591 -0.000000 0.021053 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1820366732 eV energy without entropy= -689.1820366732 energy(sigma->0) = -689.18203667 d Force = 0.3278353E-02[ 0.164E-02, 0.491E-02] d Energy = 0.3416208E-02-0.138E-03 d Force =-0.4213558E+01[-0.421E+01,-0.421E+01] d Ewald =-0.6298899E+01 0.209E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5269476E-02 (-0.6781145E+00) number of electron 559.9999890 magnetization augmentation part 35.1185424 magnetization free energy = -0.676442170986E+03 energy without entropy= -0.676442170986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1214666E-01 (-0.1571788E-01) number of electron 559.9999891 magnetization augmentation part 35.1032418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9128 0.9128 free energy = -0.676454317642E+03 energy without entropy= -0.676454317642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1142574E-02 (-0.3640741E-03) number of electron 559.9999891 magnetization augmentation part 35.1022838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4153 1.1000 1.7307 free energy = -0.676453175068E+03 energy without entropy= -0.676453175068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3646862E-03 (-0.2295001E-03) number of electron 559.9999891 magnetization augmentation part 35.1051361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3778 2.2210 0.9562 0.9562 free energy = -0.676452810381E+03 energy without entropy= -0.676452810381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.4102709E-05 (-0.3659112E-04) number of electron 559.9999891 magnetization augmentation part 35.1048823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 2.4567 1.0755 1.0755 0.8085 free energy = -0.676452814484E+03 energy without entropy= -0.676452814484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.8650823E-06 (-0.1068584E-04) number of electron 559.9999891 magnetization augmentation part 35.1047575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 2.5486 1.1723 1.1723 0.9641 0.9641 free energy = -0.676452813619E+03 energy without entropy= -0.676452813619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.5645830E-05 (-0.1258346E-05) number of electron 559.9999891 magnetization augmentation part 35.1047575 magnetization free energy = -0.676452807973E+03 energy without entropy= -0.676452807973E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2388 2 -35.2388 3 -34.9173 4 -34.9173 5 -34.8119 6 -34.8119 7 -34.8119 8 -34.8119 9 -38.8764 10 -38.9788 11 -38.8458 12 -38.8458 13 -38.8524 14 -38.8524 15 -38.8524 16 -38.8524 17 -94.9996 18 -94.9996 19 -94.9996 20 -94.9996 21 -94.7028 22 -94.7028 23 -94.7028 24 -94.7028 25 -93.7586 26 -93.7586 27 -93.2103 28 -93.2103 29 -93.0665 30 -93.0665 31 -93.0665 32 -93.0665 33 -74.3264 34 -74.3264 35 -74.3264 36 -74.3264 37 -74.5236 38 -74.5236 39 -74.5236 40 -74.5236 41 -74.4828 42 -74.4828 43 -74.4828 44 -74.4828 45 -74.6713 46 -74.6713 47 -74.6713 48 -74.6713 49 -74.4315 50 -74.4315 51 -74.4315 52 -74.4315 53 -74.3841 54 -74.3841 55 -74.3841 56 -74.3841 57 -74.5909 58 -74.5909 59 -74.5909 60 -74.5909 61 -74.0060 62 -74.0060 63 -74.0060 64 -74.0060 65 -74.9973 66 -74.9973 67 -74.6457 68 -74.6457 69 -74.9207 70 -74.9207 71 -74.9207 72 -74.9207 73 -74.7462 74 -74.7462 75 -74.7462 76 -74.7462 77 -75.2142 78 -75.2142 79 -75.2142 80 -75.2142 81 -74.9531 82 -74.9531 83 -74.9531 84 -74.9531 85 -74.9265 86 -74.9265 87 -38.4595 88 -38.4595 89 -38.8709 90 -38.8709 91 -37.7639 92 -37.7639 93 -38.7228 94 -38.7228 95 -38.0650 96 -38.0650 97 -38.0650 98 -38.0650 99 -38.3710 100 -38.3711 101 -38.3710 102 -38.3711 103 -38.1796 104 -38.1796 105 -38.1796 106 -38.1796 107 -38.3148 108 -38.3147 109 -38.3148 110 -38.3147 111 -38.9090 112 -38.9089 113 -38.9090 114 -38.9089 115 -38.6776 116 -38.6776 117 -38.6776 118 -38.6776 119 -38.4297 120 -38.4297 121 -38.4297 122 -38.4297 123 -38.2431 124 -38.2431 125 -38.2431 126 -38.2431 127 -38.3746 128 -38.3746 129 -38.5708 130 -38.5708 E-fermi : -0.0235 XC(G=0): -8.6713 alpha+bet : -7.9194 Fermi energy: -0.0235291253 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9640 2.00000 2 -27.9640 2.00000 3 -27.6591 2.00000 4 -27.6590 2.00000 5 -27.5497 2.00000 6 -27.5496 2.00000 7 -27.5435 2.00000 8 -27.5434 2.00000 9 -23.4653 2.00000 10 -23.4560 2.00000 11 -23.3980 2.00000 12 -23.3949 2.00000 13 -23.1731 2.00000 14 -23.1677 2.00000 15 -23.1119 2.00000 16 -23.1072 2.00000 17 -19.9591 2.00000 18 -19.9255 2.00000 19 -19.9083 2.00000 20 -19.8715 2.00000 21 -19.7639 2.00000 22 -19.7406 2.00000 23 -19.7233 2.00000 24 -19.7232 2.00000 25 -19.6313 2.00000 26 -19.6310 2.00000 27 -19.6276 2.00000 28 -19.6041 2.00000 29 -19.5565 2.00000 30 -19.5534 2.00000 31 -19.5424 2.00000 32 -19.5393 2.00000 33 -19.5296 2.00000 34 -19.5219 2.00000 35 -19.4816 2.00000 36 -19.4732 2.00000 37 -19.2972 2.00000 38 -19.2664 2.00000 39 -19.2215 2.00000 40 -19.2181 2.00000 41 -19.1986 2.00000 42 -19.1935 2.00000 43 -19.1837 2.00000 44 -19.1797 2.00000 45 -19.1719 2.00000 46 -19.1651 2.00000 47 -19.1105 2.00000 48 -19.0869 2.00000 49 -19.0815 2.00000 50 -19.0433 2.00000 51 -19.0035 2.00000 52 -18.9774 2.00000 53 -18.9761 2.00000 54 -18.9664 2.00000 55 -18.9407 2.00000 56 -18.9325 2.00000 57 -18.9288 2.00000 58 -18.9134 2.00000 59 -18.8124 2.00000 60 -18.7926 2.00000 61 -18.7556 2.00000 62 -18.7351 2.00000 63 -13.4280 2.00000 64 -13.4265 2.00000 65 -12.8440 2.00000 66 -12.8372 2.00000 67 -12.7997 2.00000 68 -12.7958 2.00000 69 -12.7039 2.00000 70 -12.7011 2.00000 71 -11.4786 2.00000 72 -11.4785 2.00000 73 -11.4700 2.00000 74 -11.4676 2.00000 75 -11.4389 2.00000 76 -11.4389 2.00000 77 -11.1959 2.00000 78 -11.1920 2.00000 79 -11.1702 2.00000 80 -11.1654 2.00000 81 -11.1589 2.00000 82 -11.1573 2.00000 83 -11.1311 2.00000 84 -11.1241 2.00000 85 -11.1017 2.00000 86 -11.0967 2.00000 87 -11.0693 2.00000 88 -11.0662 2.00000 89 -11.0488 2.00000 90 -11.0435 2.00000 91 -11.0417 2.00000 92 -11.0411 2.00000 93 -11.0289 2.00000 94 -11.0268 2.00000 95 -9.4592 2.00000 96 -9.2860 2.00000 97 -9.2580 2.00000 98 -9.0830 2.00000 99 -9.0696 2.00000 100 -8.8281 2.00000 101 -8.8199 2.00000 102 -8.6710 2.00000 103 -8.0120 2.00000 104 -7.8411 2.00000 105 -7.8240 2.00000 106 -7.6777 2.00000 107 -7.6758 2.00000 108 -7.6418 2.00000 109 -7.6266 2.00000 110 -7.5920 2.00000 111 -7.5859 2.00000 112 -7.4914 2.00000 113 -7.4854 2.00000 114 -7.4406 2.00000 115 -7.4202 2.00000 116 -7.4106 2.00000 117 -7.3871 2.00000 118 -7.3384 2.00000 119 -7.3030 2.00000 120 -7.2778 2.00000 121 -7.2705 2.00000 122 -7.2045 2.00000 123 -7.1784 2.00000 124 -7.0579 2.00000 125 -7.0244 2.00000 126 -6.9633 2.00000 127 -6.9617 2.00000 128 -6.8646 2.00000 129 -6.7831 2.00000 130 -6.7527 2.00000 131 -6.6579 2.00000 132 -6.6516 2.00000 133 -6.6376 2.00000 134 -6.5908 2.00000 135 -6.5673 2.00000 136 -6.5103 2.00000 137 -6.3830 2.00000 138 -6.3669 2.00000 139 -6.3627 2.00000 140 -6.2502 2.00000 141 -6.2335 2.00000 142 -6.2169 2.00000 143 -6.1012 2.00000 144 -6.0913 2.00000 145 -5.9644 2.00000 146 -5.9617 2.00000 147 -5.7635 2.00000 148 -5.7219 2.00000 149 -5.3384 2.00000 150 -5.2960 2.00000 151 -5.1707 2.00000 152 -5.1477 2.00000 153 -4.9333 2.00000 154 -4.8505 2.00000 155 -4.8378 2.00000 156 -4.8297 2.00000 157 -4.7443 2.00000 158 -4.6633 2.00000 159 -4.5945 2.00000 160 -4.5756 2.00000 161 -4.5637 2.00000 162 -4.4868 2.00000 163 -4.4429 2.00000 164 -4.4031 2.00000 165 -4.3403 2.00000 166 -4.2994 2.00000 167 -4.1480 2.00000 168 -4.1357 2.00000 169 -3.8082 2.00000 170 -3.7553 2.00000 171 -3.7443 2.00000 172 -3.6903 2.00000 173 -3.6480 2.00000 174 -3.6065 2.00000 175 -3.5487 2.00000 176 -3.5183 2.00000 177 -3.4720 2.00000 178 -3.4679 2.00000 179 -3.4251 2.00000 180 -3.3692 2.00000 181 -3.2909 2.00000 182 -3.2603 2.00000 183 -3.2582 2.00000 184 -3.2501 2.00000 185 -3.2053 2.00000 186 -3.1918 2.00000 187 -3.1715 2.00000 188 -3.1428 2.00000 189 -3.1409 2.00000 190 -3.1172 2.00000 191 -3.0580 2.00000 192 -3.0052 2.00000 193 -2.9869 2.00000 194 -2.9746 2.00000 195 -2.9186 2.00000 196 -2.8708 2.00000 197 -2.8656 2.00000 198 -2.8406 2.00000 199 -2.8324 2.00000 200 -2.7714 2.00000 201 -2.7600 2.00000 202 -2.6826 2.00000 203 -2.6007 2.00000 204 -2.5820 2.00000 205 -2.5708 2.00000 206 -2.5521 2.00000 207 -2.5328 2.00000 208 -2.5127 2.00000 209 -2.4218 2.00000 210 -2.3993 2.00000 211 -2.3314 2.00000 212 -2.2809 2.00000 213 -2.2758 2.00000 214 -2.2459 2.00000 215 -2.2151 2.00000 216 -2.2035 2.00000 217 -2.1465 2.00000 218 -2.1411 2.00000 219 -2.0744 2.00000 220 -2.0114 2.00000 221 -1.9952 2.00000 222 -1.9667 2.00000 223 -1.9213 2.00000 224 -1.7870 2.00000 225 -1.7819 2.00000 226 -1.7813 2.00000 227 -1.7410 2.00000 228 -1.7080 2.00000 229 -1.5927 2.00000 230 -1.5833 2.00000 231 -1.5480 2.00000 232 -1.5348 2.00000 233 -1.5061 2.00000 234 -1.4965 2.00000 235 -1.3930 2.00000 236 -1.3791 2.00000 237 -1.3111 2.00000 238 -1.2734 2.00000 239 -1.2441 2.00000 240 -1.2106 2.00000 241 -1.2050 2.00000 242 -1.1779 2.00000 243 -1.1722 2.00000 244 -1.1673 2.00000 245 -1.1359 2.00000 246 -1.0857 2.00000 247 -1.0846 2.00000 248 -1.0532 2.00000 249 -1.0418 2.00000 250 -1.0403 2.00000 251 -1.0367 2.00000 252 -0.9738 2.00000 253 -0.9601 2.00000 254 -0.9555 2.00000 255 -0.9408 2.00000 256 -0.9191 2.00000 257 -0.9006 2.00000 258 -0.8830 2.00000 259 -0.8825 2.00000 260 -0.8673 2.00000 261 -0.8463 2.00000 262 -0.8451 2.00000 263 -0.8273 2.00000 264 -0.8190 2.00000 265 -0.8047 2.00000 266 -0.7913 2.00000 267 -0.7526 2.00000 268 -0.7342 2.00000 269 -0.7208 2.00000 270 -0.7139 2.00000 271 -0.6574 2.00000 272 -0.6476 2.00000 273 -0.6439 2.00000 274 -0.6360 2.00000 275 -0.5758 2.00000 276 -0.5534 2.00000 277 -0.5534 2.00000 278 -0.5441 2.00000 279 -0.3633 2.00000 280 -0.3477 2.00000 281 4.6553 0.00000 282 5.7815 0.00000 283 5.9989 0.00000 284 6.3063 0.00000 285 6.4083 0.00000 286 6.5937 0.00000 287 6.6334 0.00000 288 6.7126 0.00000 289 6.8528 0.00000 290 6.9304 0.00000 291 7.0619 0.00000 292 7.1117 0.00000 293 7.1470 0.00000 294 7.2189 0.00000 295 7.3010 0.00000 296 7.3232 0.00000 297 7.3568 0.00000 298 7.4477 0.00000 299 7.5934 0.00000 300 7.6612 0.00000 301 7.6835 0.00000 302 7.6962 0.00000 303 7.7601 0.00000 304 7.7722 0.00000 305 7.7980 0.00000 306 7.8048 0.00000 307 7.8371 0.00000 308 7.9144 0.00000 309 7.9146 0.00000 310 8.0156 0.00000 311 8.0199 0.00000 312 8.0421 0.00000 313 8.0739 0.00000 314 8.1030 0.00000 315 8.1494 0.00000 316 8.1593 0.00000 317 8.1796 0.00000 318 8.1924 0.00000 319 8.2112 0.00000 320 8.2705 0.00000 321 8.2861 0.00000 322 8.2868 0.00000 323 8.3535 0.00000 324 8.4387 0.00000 325 8.4434 0.00000 326 8.4457 0.00000 327 8.4972 0.00000 328 8.5003 0.00000 329 8.5366 0.00000 330 8.6188 0.00000 331 8.6777 0.00000 332 8.6880 0.00000 333 8.6956 0.00000 334 8.7072 0.00000 335 8.7197 0.00000 336 8.7843 0.00000 337 8.7989 0.00000 338 8.8249 0.00000 339 8.9261 0.00000 340 8.9386 0.00000 341 8.9460 0.00000 342 8.9769 0.00000 343 9.0078 0.00000 344 9.0169 0.00000 345 9.0418 0.00000 346 9.0517 0.00000 347 9.1358 0.00000 348 9.1820 0.00000 349 9.1860 0.00000 350 9.2214 0.00000 351 9.2326 0.00000 352 9.2870 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9640 2.00000 2 -27.9640 2.00000 3 -27.6590 2.00000 4 -27.6590 2.00000 5 -27.5497 2.00000 6 -27.5497 2.00000 7 -27.5434 2.00000 8 -27.5434 2.00000 9 -23.4645 2.00000 10 -23.4568 2.00000 11 -23.3989 2.00000 12 -23.3941 2.00000 13 -23.1736 2.00000 14 -23.1672 2.00000 15 -23.1113 2.00000 16 -23.1077 2.00000 17 -19.9590 2.00000 18 -19.9257 2.00000 19 -19.9076 2.00000 20 -19.8726 2.00000 21 -19.7607 2.00000 22 -19.7397 2.00000 23 -19.7268 2.00000 24 -19.7233 2.00000 25 -19.6328 2.00000 26 -19.6310 2.00000 27 -19.6278 2.00000 28 -19.6043 2.00000 29 -19.5589 2.00000 30 -19.5498 2.00000 31 -19.5438 2.00000 32 -19.5378 2.00000 33 -19.5279 2.00000 34 -19.5240 2.00000 35 -19.4772 2.00000 36 -19.4768 2.00000 37 -19.2946 2.00000 38 -19.2685 2.00000 39 -19.2233 2.00000 40 -19.2167 2.00000 41 -19.2028 2.00000 42 -19.1928 2.00000 43 -19.1872 2.00000 44 -19.1778 2.00000 45 -19.1734 2.00000 46 -19.1624 2.00000 47 -19.1054 2.00000 48 -19.0865 2.00000 49 -19.0777 2.00000 50 -19.0498 2.00000 51 -19.0024 2.00000 52 -18.9767 2.00000 53 -18.9767 2.00000 54 -18.9676 2.00000 55 -18.9409 2.00000 56 -18.9311 2.00000 57 -18.9298 2.00000 58 -18.9129 2.00000 59 -18.8121 2.00000 60 -18.7928 2.00000 61 -18.7558 2.00000 62 -18.7350 2.00000 63 -13.4273 2.00000 64 -13.4272 2.00000 65 -12.8411 2.00000 66 -12.8404 2.00000 67 -12.7979 2.00000 68 -12.7974 2.00000 69 -12.7026 2.00000 70 -12.7020 2.00000 71 -11.4788 2.00000 72 -11.4785 2.00000 73 -11.4692 2.00000 74 -11.4683 2.00000 75 -11.4390 2.00000 76 -11.4388 2.00000 77 -11.1942 2.00000 78 -11.1940 2.00000 79 -11.1695 2.00000 80 -11.1692 2.00000 81 -11.1566 2.00000 82 -11.1562 2.00000 83 -11.1283 2.00000 84 -11.1282 2.00000 85 -11.0988 2.00000 86 -11.0987 2.00000 87 -11.0677 2.00000 88 -11.0677 2.00000 89 -11.0467 2.00000 90 -11.0463 2.00000 91 -11.0415 2.00000 92 -11.0413 2.00000 93 -11.0277 2.00000 94 -11.0277 2.00000 95 -9.4489 2.00000 96 -9.3127 2.00000 97 -9.2429 2.00000 98 -9.1174 2.00000 99 -9.0080 2.00000 100 -8.8823 2.00000 101 -8.7879 2.00000 102 -8.6766 2.00000 103 -8.0003 2.00000 104 -7.8690 2.00000 105 -7.8257 2.00000 106 -7.6757 2.00000 107 -7.6546 2.00000 108 -7.6374 2.00000 109 -7.6199 2.00000 110 -7.6189 2.00000 111 -7.5489 2.00000 112 -7.5438 2.00000 113 -7.4465 2.00000 114 -7.4234 2.00000 115 -7.4072 2.00000 116 -7.4068 2.00000 117 -7.3813 2.00000 118 -7.3737 2.00000 119 -7.2961 2.00000 120 -7.2894 2.00000 121 -7.2563 2.00000 122 -7.2147 2.00000 123 -7.1518 2.00000 124 -7.0746 2.00000 125 -7.0141 2.00000 126 -7.0118 2.00000 127 -6.9662 2.00000 128 -6.9162 2.00000 129 -6.7391 2.00000 130 -6.7179 2.00000 131 -6.6940 2.00000 132 -6.6549 2.00000 133 -6.6036 2.00000 134 -6.5860 2.00000 135 -6.5477 2.00000 136 -6.5093 2.00000 137 -6.4260 2.00000 138 -6.3765 2.00000 139 -6.3371 2.00000 140 -6.2543 2.00000 141 -6.2362 2.00000 142 -6.2173 2.00000 143 -6.0959 2.00000 144 -6.0938 2.00000 145 -5.9698 2.00000 146 -5.9542 2.00000 147 -5.7537 2.00000 148 -5.7319 2.00000 149 -5.3261 2.00000 150 -5.3031 2.00000 151 -5.1939 2.00000 152 -5.1436 2.00000 153 -4.9008 2.00000 154 -4.8878 2.00000 155 -4.8273 2.00000 156 -4.7727 2.00000 157 -4.7422 2.00000 158 -4.7126 2.00000 159 -4.5877 2.00000 160 -4.5732 2.00000 161 -4.5304 2.00000 162 -4.5124 2.00000 163 -4.4300 2.00000 164 -4.4192 2.00000 165 -4.3282 2.00000 166 -4.3274 2.00000 167 -4.1567 2.00000 168 -4.1312 2.00000 169 -3.8193 2.00000 170 -3.7714 2.00000 171 -3.7198 2.00000 172 -3.6897 2.00000 173 -3.6383 2.00000 174 -3.6029 2.00000 175 -3.5771 2.00000 176 -3.5260 2.00000 177 -3.4877 2.00000 178 -3.4614 2.00000 179 -3.4097 2.00000 180 -3.3913 2.00000 181 -3.2750 2.00000 182 -3.2666 2.00000 183 -3.2379 2.00000 184 -3.2357 2.00000 185 -3.1910 2.00000 186 -3.1801 2.00000 187 -3.1738 2.00000 188 -3.1689 2.00000 189 -3.1363 2.00000 190 -3.1155 2.00000 191 -3.0614 2.00000 192 -2.9882 2.00000 193 -2.9881 2.00000 194 -2.9548 2.00000 195 -2.9307 2.00000 196 -2.9138 2.00000 197 -2.8856 2.00000 198 -2.8467 2.00000 199 -2.8211 2.00000 200 -2.7596 2.00000 201 -2.7104 2.00000 202 -2.7021 2.00000 203 -2.5968 2.00000 204 -2.5757 2.00000 205 -2.5633 2.00000 206 -2.5592 2.00000 207 -2.5282 2.00000 208 -2.5135 2.00000 209 -2.4339 2.00000 210 -2.3958 2.00000 211 -2.3141 2.00000 212 -2.3128 2.00000 213 -2.2455 2.00000 214 -2.2430 2.00000 215 -2.2127 2.00000 216 -2.1978 2.00000 217 -2.1573 2.00000 218 -2.1296 2.00000 219 -2.1241 2.00000 220 -2.0084 2.00000 221 -1.9933 2.00000 222 -1.9596 2.00000 223 -1.9072 2.00000 224 -1.7911 2.00000 225 -1.7908 2.00000 226 -1.7825 2.00000 227 -1.7335 2.00000 228 -1.7234 2.00000 229 -1.5879 2.00000 230 -1.5858 2.00000 231 -1.5361 2.00000 232 -1.5337 2.00000 233 -1.5145 2.00000 234 -1.4654 2.00000 235 -1.3979 2.00000 236 -1.3864 2.00000 237 -1.3166 2.00000 238 -1.2668 2.00000 239 -1.2592 2.00000 240 -1.2047 2.00000 241 -1.1994 2.00000 242 -1.1796 2.00000 243 -1.1707 2.00000 244 -1.1508 2.00000 245 -1.1319 2.00000 246 -1.1038 2.00000 247 -1.1015 2.00000 248 -1.0799 2.00000 249 -1.0342 2.00000 250 -1.0148 2.00000 251 -1.0085 2.00000 252 -0.9966 2.00000 253 -0.9870 2.00000 254 -0.9584 2.00000 255 -0.9279 2.00000 256 -0.9258 2.00000 257 -0.9089 2.00000 258 -0.8957 2.00000 259 -0.8792 2.00000 260 -0.8594 2.00000 261 -0.8507 2.00000 262 -0.8287 2.00000 263 -0.8119 2.00000 264 -0.7891 2.00000 265 -0.7836 2.00000 266 -0.7774 2.00000 267 -0.7773 2.00000 268 -0.7583 2.00000 269 -0.7229 2.00000 270 -0.7226 2.00000 271 -0.6838 2.00000 272 -0.6532 2.00000 273 -0.6499 2.00000 274 -0.6258 2.00000 275 -0.5778 2.00000 276 -0.5689 2.00000 277 -0.5609 2.00000 278 -0.4930 2.00000 279 -0.3715 2.00000 280 -0.3601 2.00000 281 5.0153 0.00000 282 5.1674 0.00000 283 6.0967 0.00000 284 6.1958 0.00000 285 6.4342 0.00000 286 6.6174 0.00000 287 6.6409 0.00000 288 6.7614 0.00000 289 6.9116 0.00000 290 7.0140 0.00000 291 7.1084 0.00000 292 7.2004 0.00000 293 7.2592 0.00000 294 7.2964 0.00000 295 7.3180 0.00000 296 7.3491 0.00000 297 7.3909 0.00000 298 7.5122 0.00000 299 7.5601 0.00000 300 7.5681 0.00000 301 7.6427 0.00000 302 7.6431 0.00000 303 7.7155 0.00000 304 7.7531 0.00000 305 7.7890 0.00000 306 7.7964 0.00000 307 7.8877 0.00000 308 7.9175 0.00000 309 7.9269 0.00000 310 7.9441 0.00000 311 7.9730 0.00000 312 8.0153 0.00000 313 8.0568 0.00000 314 8.0593 0.00000 315 8.0850 0.00000 316 8.1121 0.00000 317 8.1503 0.00000 318 8.2145 0.00000 319 8.2209 0.00000 320 8.2673 0.00000 321 8.3264 0.00000 322 8.3395 0.00000 323 8.3695 0.00000 324 8.4126 0.00000 325 8.4450 0.00000 326 8.4742 0.00000 327 8.5014 0.00000 328 8.5153 0.00000 329 8.5526 0.00000 330 8.5542 0.00000 331 8.5654 0.00000 332 8.6519 0.00000 333 8.6623 0.00000 334 8.7121 0.00000 335 8.7462 0.00000 336 8.7960 0.00000 337 8.8092 0.00000 338 8.8560 0.00000 339 8.8648 0.00000 340 8.9366 0.00000 341 8.9514 0.00000 342 8.9980 0.00000 343 9.0076 0.00000 344 9.0281 0.00000 345 9.0284 0.00000 346 9.0513 0.00000 347 9.1419 0.00000 348 9.1676 0.00000 349 9.2014 0.00000 350 9.2222 0.00000 351 9.2384 0.00000 352 9.2669 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9640 2.00000 2 -27.9640 2.00000 3 -27.6591 2.00000 4 -27.6590 2.00000 5 -27.5497 2.00000 6 -27.5496 2.00000 7 -27.5435 2.00000 8 -27.5434 2.00000 9 -23.4637 2.00000 10 -23.4576 2.00000 11 -23.3998 2.00000 12 -23.3933 2.00000 13 -23.1742 2.00000 14 -23.1667 2.00000 15 -23.1109 2.00000 16 -23.1083 2.00000 17 -19.9595 2.00000 18 -19.9251 2.00000 19 -19.9079 2.00000 20 -19.8721 2.00000 21 -19.7573 2.00000 22 -19.7399 2.00000 23 -19.7278 2.00000 24 -19.7259 2.00000 25 -19.6353 2.00000 26 -19.6302 2.00000 27 -19.6288 2.00000 28 -19.6032 2.00000 29 -19.5594 2.00000 30 -19.5485 2.00000 31 -19.5453 2.00000 32 -19.5327 2.00000 33 -19.5298 2.00000 34 -19.5257 2.00000 35 -19.4772 2.00000 36 -19.4769 2.00000 37 -19.2907 2.00000 38 -19.2706 2.00000 39 -19.2293 2.00000 40 -19.2119 2.00000 41 -19.2068 2.00000 42 -19.1927 2.00000 43 -19.1889 2.00000 44 -19.1784 2.00000 45 -19.1739 2.00000 46 -19.1600 2.00000 47 -19.0952 2.00000 48 -19.0899 2.00000 49 -19.0727 2.00000 50 -19.0583 2.00000 51 -19.0034 2.00000 52 -18.9767 2.00000 53 -18.9762 2.00000 54 -18.9677 2.00000 55 -18.9416 2.00000 56 -18.9307 2.00000 57 -18.9301 2.00000 58 -18.9122 2.00000 59 -18.8118 2.00000 60 -18.7930 2.00000 61 -18.7562 2.00000 62 -18.7348 2.00000 63 -13.4280 2.00000 64 -13.4265 2.00000 65 -12.8439 2.00000 66 -12.8376 2.00000 67 -12.7991 2.00000 68 -12.7960 2.00000 69 -12.7042 2.00000 70 -12.7005 2.00000 71 -11.4792 2.00000 72 -11.4782 2.00000 73 -11.4691 2.00000 74 -11.4685 2.00000 75 -11.4391 2.00000 76 -11.4388 2.00000 77 -11.1957 2.00000 78 -11.1921 2.00000 79 -11.1698 2.00000 80 -11.1664 2.00000 81 -11.1597 2.00000 82 -11.1568 2.00000 83 -11.1316 2.00000 84 -11.1235 2.00000 85 -11.1012 2.00000 86 -11.0978 2.00000 87 -11.0696 2.00000 88 -11.0658 2.00000 89 -11.0493 2.00000 90 -11.0429 2.00000 91 -11.0419 2.00000 92 -11.0413 2.00000 93 -11.0289 2.00000 94 -11.0268 2.00000 95 -9.4594 2.00000 96 -9.2795 2.00000 97 -9.2480 2.00000 98 -9.0997 2.00000 99 -9.0422 2.00000 100 -8.8658 2.00000 101 -8.8548 2.00000 102 -8.6209 2.00000 103 -8.0041 2.00000 104 -7.8560 2.00000 105 -7.8313 2.00000 106 -7.6919 2.00000 107 -7.6703 2.00000 108 -7.6340 2.00000 109 -7.6239 2.00000 110 -7.6108 2.00000 111 -7.5902 2.00000 112 -7.4621 2.00000 113 -7.4488 2.00000 114 -7.4322 2.00000 115 -7.4305 2.00000 116 -7.4035 2.00000 117 -7.3740 2.00000 118 -7.3441 2.00000 119 -7.2895 2.00000 120 -7.2745 2.00000 121 -7.2568 2.00000 122 -7.2532 2.00000 123 -7.1947 2.00000 124 -7.0741 2.00000 125 -7.0169 2.00000 126 -6.9708 2.00000 127 -6.9668 2.00000 128 -6.8772 2.00000 129 -6.8140 2.00000 130 -6.7618 2.00000 131 -6.6503 2.00000 132 -6.6347 2.00000 133 -6.6058 2.00000 134 -6.5681 2.00000 135 -6.5377 2.00000 136 -6.5220 2.00000 137 -6.4325 2.00000 138 -6.3756 2.00000 139 -6.3523 2.00000 140 -6.2462 2.00000 141 -6.2347 2.00000 142 -6.2105 2.00000 143 -6.1057 2.00000 144 -6.0878 2.00000 145 -5.9797 2.00000 146 -5.9414 2.00000 147 -5.7443 2.00000 148 -5.7424 2.00000 149 -5.3511 2.00000 150 -5.2547 2.00000 151 -5.2200 2.00000 152 -5.1394 2.00000 153 -4.9295 2.00000 154 -4.8819 2.00000 155 -4.7917 2.00000 156 -4.7708 2.00000 157 -4.7562 2.00000 158 -4.6683 2.00000 159 -4.6456 2.00000 160 -4.5643 2.00000 161 -4.5110 2.00000 162 -4.4985 2.00000 163 -4.4984 2.00000 164 -4.3650 2.00000 165 -4.3441 2.00000 166 -4.3348 2.00000 167 -4.1624 2.00000 168 -4.1258 2.00000 169 -3.8342 2.00000 170 -3.7452 2.00000 171 -3.7432 2.00000 172 -3.6859 2.00000 173 -3.6360 2.00000 174 -3.6294 2.00000 175 -3.5253 2.00000 176 -3.5186 2.00000 177 -3.5183 2.00000 178 -3.4232 2.00000 179 -3.4203 2.00000 180 -3.4115 2.00000 181 -3.2995 2.00000 182 -3.2793 2.00000 183 -3.2425 2.00000 184 -3.2296 2.00000 185 -3.2022 2.00000 186 -3.1766 2.00000 187 -3.1605 2.00000 188 -3.1528 2.00000 189 -3.1154 2.00000 190 -3.1150 2.00000 191 -3.0670 2.00000 192 -3.0141 2.00000 193 -3.0012 2.00000 194 -2.9469 2.00000 195 -2.9129 2.00000 196 -2.8980 2.00000 197 -2.8931 2.00000 198 -2.8375 2.00000 199 -2.7962 2.00000 200 -2.7619 2.00000 201 -2.7269 2.00000 202 -2.6736 2.00000 203 -2.5943 2.00000 204 -2.5917 2.00000 205 -2.5729 2.00000 206 -2.5544 2.00000 207 -2.5475 2.00000 208 -2.4974 2.00000 209 -2.4450 2.00000 210 -2.3939 2.00000 211 -2.3354 2.00000 212 -2.2835 2.00000 213 -2.2508 2.00000 214 -2.2383 2.00000 215 -2.2057 2.00000 216 -2.2005 2.00000 217 -2.1882 2.00000 218 -2.1250 2.00000 219 -2.0624 2.00000 220 -2.0230 2.00000 221 -1.9920 2.00000 222 -1.9693 2.00000 223 -1.9247 2.00000 224 -1.8021 2.00000 225 -1.7810 2.00000 226 -1.7805 2.00000 227 -1.7715 2.00000 228 -1.7098 2.00000 229 -1.5925 2.00000 230 -1.5719 2.00000 231 -1.5382 2.00000 232 -1.5222 2.00000 233 -1.5180 2.00000 234 -1.4605 2.00000 235 -1.3993 2.00000 236 -1.3812 2.00000 237 -1.3218 2.00000 238 -1.2595 2.00000 239 -1.2581 2.00000 240 -1.2397 2.00000 241 -1.2116 2.00000 242 -1.1849 2.00000 243 -1.1631 2.00000 244 -1.1584 2.00000 245 -1.1141 2.00000 246 -1.1133 2.00000 247 -1.0642 2.00000 248 -1.0624 2.00000 249 -1.0503 2.00000 250 -1.0404 2.00000 251 -1.0025 2.00000 252 -0.9914 2.00000 253 -0.9835 2.00000 254 -0.9435 2.00000 255 -0.9432 2.00000 256 -0.9099 2.00000 257 -0.9041 2.00000 258 -0.8913 2.00000 259 -0.8837 2.00000 260 -0.8778 2.00000 261 -0.8625 2.00000 262 -0.8475 2.00000 263 -0.8265 2.00000 264 -0.8037 2.00000 265 -0.7780 2.00000 266 -0.7714 2.00000 267 -0.7579 2.00000 268 -0.7375 2.00000 269 -0.7154 2.00000 270 -0.7062 2.00000 271 -0.6807 2.00000 272 -0.6693 2.00000 273 -0.6570 2.00000 274 -0.6249 2.00000 275 -0.5902 2.00000 276 -0.5682 2.00000 277 -0.5630 2.00000 278 -0.4978 2.00000 279 -0.3672 2.00000 280 -0.3525 2.00000 281 5.2047 0.00000 282 5.3930 0.00000 283 5.4276 0.00000 284 5.9871 0.00000 285 6.5587 0.00000 286 6.6421 0.00000 287 6.8693 0.00000 288 6.9239 0.00000 289 6.9665 0.00000 290 7.0861 0.00000 291 7.1230 0.00000 292 7.1368 0.00000 293 7.2802 0.00000 294 7.3534 0.00000 295 7.3569 0.00000 296 7.3695 0.00000 297 7.3922 0.00000 298 7.4365 0.00000 299 7.4511 0.00000 300 7.5413 0.00000 301 7.5908 0.00000 302 7.7263 0.00000 303 7.7544 0.00000 304 7.7811 0.00000 305 7.8046 0.00000 306 7.8478 0.00000 307 7.8591 0.00000 308 7.8955 0.00000 309 7.9046 0.00000 310 7.9708 0.00000 311 8.0012 0.00000 312 8.0091 0.00000 313 8.0315 0.00000 314 8.0632 0.00000 315 8.0846 0.00000 316 8.0893 0.00000 317 8.1550 0.00000 318 8.1564 0.00000 319 8.1728 0.00000 320 8.2569 0.00000 321 8.2602 0.00000 322 8.2904 0.00000 323 8.4090 0.00000 324 8.4133 0.00000 325 8.4376 0.00000 326 8.4783 0.00000 327 8.5103 0.00000 328 8.5231 0.00000 329 8.5479 0.00000 330 8.5899 0.00000 331 8.6442 0.00000 332 8.6922 0.00000 333 8.7092 0.00000 334 8.7355 0.00000 335 8.7584 0.00000 336 8.7679 0.00000 337 8.8023 0.00000 338 8.8102 0.00000 339 8.8151 0.00000 340 8.8588 0.00000 341 8.8988 0.00000 342 8.9288 0.00000 343 8.9385 0.00000 344 9.0433 0.00000 345 9.0508 0.00000 346 9.0668 0.00000 347 9.0756 0.00000 348 9.1180 0.00000 349 9.1608 0.00000 350 9.2042 0.00000 351 9.2423 0.00000 352 9.2438 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9640 2.00000 2 -27.9639 2.00000 3 -27.6591 2.00000 4 -27.6590 2.00000 5 -27.5497 2.00000 6 -27.5496 2.00000 7 -27.5435 2.00000 8 -27.5434 2.00000 9 -23.4649 2.00000 10 -23.4556 2.00000 11 -23.3978 2.00000 12 -23.3948 2.00000 13 -23.1735 2.00000 14 -23.1681 2.00000 15 -23.1120 2.00000 16 -23.1073 2.00000 17 -19.9692 2.00000 18 -19.9380 2.00000 19 -19.8985 2.00000 20 -19.8591 2.00000 21 -19.7557 2.00000 22 -19.7512 2.00000 23 -19.7204 2.00000 24 -19.7193 2.00000 25 -19.6382 2.00000 26 -19.6262 2.00000 27 -19.6192 2.00000 28 -19.6089 2.00000 29 -19.5748 2.00000 30 -19.5637 2.00000 31 -19.5353 2.00000 32 -19.5320 2.00000 33 -19.5313 2.00000 34 -19.5047 2.00000 35 -19.4808 2.00000 36 -19.4749 2.00000 37 -19.2936 2.00000 38 -19.2655 2.00000 39 -19.2215 2.00000 40 -19.2182 2.00000 41 -19.1990 2.00000 42 -19.1930 2.00000 43 -19.1856 2.00000 44 -19.1700 2.00000 45 -19.1675 2.00000 46 -19.1668 2.00000 47 -19.1060 2.00000 48 -19.0954 2.00000 49 -19.0826 2.00000 50 -19.0495 2.00000 51 -19.0008 2.00000 52 -18.9793 2.00000 53 -18.9790 2.00000 54 -18.9678 2.00000 55 -18.9414 2.00000 56 -18.9332 2.00000 57 -18.9327 2.00000 58 -18.9140 2.00000 59 -18.8116 2.00000 60 -18.7915 2.00000 61 -18.7555 2.00000 62 -18.7351 2.00000 63 -13.4304 2.00000 64 -13.4299 2.00000 65 -12.8453 2.00000 66 -12.8394 2.00000 67 -12.7901 2.00000 68 -12.7886 2.00000 69 -12.7045 2.00000 70 -12.6998 2.00000 71 -11.4797 2.00000 72 -11.4791 2.00000 73 -11.4700 2.00000 74 -11.4680 2.00000 75 -11.4430 2.00000 76 -11.4423 2.00000 77 -11.1956 2.00000 78 -11.1918 2.00000 79 -11.1707 2.00000 80 -11.1657 2.00000 81 -11.1584 2.00000 82 -11.1573 2.00000 83 -11.1327 2.00000 84 -11.1247 2.00000 85 -11.1015 2.00000 86 -11.0966 2.00000 87 -11.0695 2.00000 88 -11.0656 2.00000 89 -11.0480 2.00000 90 -11.0437 2.00000 91 -11.0427 2.00000 92 -11.0418 2.00000 93 -11.0292 2.00000 94 -11.0261 2.00000 95 -9.4167 2.00000 96 -9.2274 2.00000 97 -9.2132 2.00000 98 -9.1043 2.00000 99 -9.0296 2.00000 100 -8.9029 2.00000 101 -8.8917 2.00000 102 -8.7340 2.00000 103 -7.9692 2.00000 104 -7.8946 2.00000 105 -7.8866 2.00000 106 -7.6706 2.00000 107 -7.6700 2.00000 108 -7.6630 2.00000 109 -7.6168 2.00000 110 -7.5892 2.00000 111 -7.5758 2.00000 112 -7.4968 2.00000 113 -7.4724 2.00000 114 -7.4517 2.00000 115 -7.4276 2.00000 116 -7.4063 2.00000 117 -7.3643 2.00000 118 -7.3338 2.00000 119 -7.3099 2.00000 120 -7.2870 2.00000 121 -7.2554 2.00000 122 -7.1733 2.00000 123 -7.1707 2.00000 124 -7.0949 2.00000 125 -7.0369 2.00000 126 -6.9252 2.00000 127 -6.9070 2.00000 128 -6.8932 2.00000 129 -6.7565 2.00000 130 -6.7243 2.00000 131 -6.7066 2.00000 132 -6.6529 2.00000 133 -6.5828 2.00000 134 -6.5753 2.00000 135 -6.5480 2.00000 136 -6.5083 2.00000 137 -6.3903 2.00000 138 -6.3525 2.00000 139 -6.3086 2.00000 140 -6.2889 2.00000 141 -6.2767 2.00000 142 -6.1717 2.00000 143 -6.1503 2.00000 144 -6.1420 2.00000 145 -5.9702 2.00000 146 -5.9514 2.00000 147 -5.7573 2.00000 148 -5.7189 2.00000 149 -5.3465 2.00000 150 -5.2679 2.00000 151 -5.1516 2.00000 152 -5.1271 2.00000 153 -4.9682 2.00000 154 -4.8702 2.00000 155 -4.8145 2.00000 156 -4.7946 2.00000 157 -4.7572 2.00000 158 -4.6505 2.00000 159 -4.6228 2.00000 160 -4.5864 2.00000 161 -4.5560 2.00000 162 -4.5284 2.00000 163 -4.4552 2.00000 164 -4.3607 2.00000 165 -4.3200 2.00000 166 -4.2882 2.00000 167 -4.2302 2.00000 168 -4.2084 2.00000 169 -3.8135 2.00000 170 -3.7916 2.00000 171 -3.7725 2.00000 172 -3.6425 2.00000 173 -3.6114 2.00000 174 -3.5720 2.00000 175 -3.4905 2.00000 176 -3.4554 2.00000 177 -3.4286 2.00000 178 -3.3636 2.00000 179 -3.3614 2.00000 180 -3.3337 2.00000 181 -3.3240 2.00000 182 -3.2603 2.00000 183 -3.2169 2.00000 184 -3.2145 2.00000 185 -3.1901 2.00000 186 -3.1817 2.00000 187 -3.1719 2.00000 188 -3.1564 2.00000 189 -3.1237 2.00000 190 -3.1125 2.00000 191 -3.0827 2.00000 192 -3.0736 2.00000 193 -3.0309 2.00000 194 -2.9865 2.00000 195 -2.9594 2.00000 196 -2.9288 2.00000 197 -2.9227 2.00000 198 -2.8765 2.00000 199 -2.8132 2.00000 200 -2.7872 2.00000 201 -2.7388 2.00000 202 -2.6657 2.00000 203 -2.6418 2.00000 204 -2.6298 2.00000 205 -2.6258 2.00000 206 -2.6033 2.00000 207 -2.5513 2.00000 208 -2.5365 2.00000 209 -2.4147 2.00000 210 -2.4075 2.00000 211 -2.3251 2.00000 212 -2.2870 2.00000 213 -2.2496 2.00000 214 -2.2377 2.00000 215 -2.2004 2.00000 216 -2.1979 2.00000 217 -2.1445 2.00000 218 -2.0335 2.00000 219 -2.0242 2.00000 220 -2.0029 2.00000 221 -1.9721 2.00000 222 -1.9590 2.00000 223 -1.8919 2.00000 224 -1.8075 2.00000 225 -1.7728 2.00000 226 -1.7675 2.00000 227 -1.7444 2.00000 228 -1.7428 2.00000 229 -1.5645 2.00000 230 -1.5612 2.00000 231 -1.5381 2.00000 232 -1.5339 2.00000 233 -1.5171 2.00000 234 -1.4790 2.00000 235 -1.4198 2.00000 236 -1.3984 2.00000 237 -1.3121 2.00000 238 -1.2945 2.00000 239 -1.2594 2.00000 240 -1.2074 2.00000 241 -1.1881 2.00000 242 -1.1674 2.00000 243 -1.1629 2.00000 244 -1.1616 2.00000 245 -1.1401 2.00000 246 -1.1049 2.00000 247 -1.0711 2.00000 248 -1.0466 2.00000 249 -1.0445 2.00000 250 -1.0406 2.00000 251 -0.9989 2.00000 252 -0.9751 2.00000 253 -0.9612 2.00000 254 -0.9565 2.00000 255 -0.9394 2.00000 256 -0.9151 2.00000 257 -0.9099 2.00000 258 -0.9028 2.00000 259 -0.8891 2.00000 260 -0.8811 2.00000 261 -0.8678 2.00000 262 -0.8610 2.00000 263 -0.8438 2.00000 264 -0.8242 2.00000 265 -0.8082 2.00000 266 -0.7871 2.00000 267 -0.7554 2.00000 268 -0.7532 2.00000 269 -0.7326 2.00000 270 -0.7248 2.00000 271 -0.7169 2.00000 272 -0.6585 2.00000 273 -0.6526 2.00000 274 -0.6436 2.00000 275 -0.5749 2.00000 276 -0.5703 2.00000 277 -0.5491 2.00000 278 -0.5468 2.00000 279 -0.3668 2.00000 280 -0.3397 2.00000 281 5.2401 0.00000 282 5.4432 0.00000 283 6.2190 0.00000 284 6.2396 0.00000 285 6.3373 0.00000 286 6.4309 0.00000 287 6.6005 0.00000 288 6.7794 0.00000 289 6.8031 0.00000 290 6.8704 0.00000 291 7.0155 0.00000 292 7.0672 0.00000 293 7.1162 0.00000 294 7.1410 0.00000 295 7.2761 0.00000 296 7.3182 0.00000 297 7.3193 0.00000 298 7.3341 0.00000 299 7.3786 0.00000 300 7.6084 0.00000 301 7.6205 0.00000 302 7.6205 0.00000 303 7.7189 0.00000 304 7.7804 0.00000 305 7.7809 0.00000 306 7.8300 0.00000 307 7.8812 0.00000 308 7.9482 0.00000 309 7.9599 0.00000 310 8.0378 0.00000 311 8.0567 0.00000 312 8.0654 0.00000 313 8.0663 0.00000 314 8.0962 0.00000 315 8.1164 0.00000 316 8.1934 0.00000 317 8.2284 0.00000 318 8.2431 0.00000 319 8.2693 0.00000 320 8.2990 0.00000 321 8.3385 0.00000 322 8.4026 0.00000 323 8.4206 0.00000 324 8.4436 0.00000 325 8.4864 0.00000 326 8.5042 0.00000 327 8.5434 0.00000 328 8.5788 0.00000 329 8.5831 0.00000 330 8.5865 0.00000 331 8.6055 0.00000 332 8.7613 0.00000 333 8.7787 0.00000 334 8.7799 0.00000 335 8.7936 0.00000 336 8.8059 0.00000 337 8.8431 0.00000 338 8.8842 0.00000 339 8.9098 0.00000 340 8.9110 0.00000 341 8.9210 0.00000 342 8.9671 0.00000 343 8.9842 0.00000 344 8.9860 0.00000 345 9.0807 0.00000 346 9.0909 0.00000 347 9.1070 0.00000 348 9.1122 0.00000 349 9.1420 0.00000 350 9.1461 0.00000 351 9.2569 0.00000 352 9.2785 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9640 2.00000 2 -27.9640 2.00000 3 -27.6590 2.00000 4 -27.6590 2.00000 5 -27.5497 2.00000 6 -27.5497 2.00000 7 -27.5434 2.00000 8 -27.5434 2.00000 9 -23.4642 2.00000 10 -23.4565 2.00000 11 -23.3988 2.00000 12 -23.3939 2.00000 13 -23.1740 2.00000 14 -23.1676 2.00000 15 -23.1115 2.00000 16 -23.1079 2.00000 17 -19.9691 2.00000 18 -19.9383 2.00000 19 -19.8986 2.00000 20 -19.8597 2.00000 21 -19.7526 2.00000 22 -19.7500 2.00000 23 -19.7233 2.00000 24 -19.7211 2.00000 25 -19.6331 2.00000 26 -19.6284 2.00000 27 -19.6250 2.00000 28 -19.6088 2.00000 29 -19.5687 2.00000 30 -19.5677 2.00000 31 -19.5382 2.00000 32 -19.5322 2.00000 33 -19.5265 2.00000 34 -19.5086 2.00000 35 -19.4781 2.00000 36 -19.4756 2.00000 37 -19.2902 2.00000 38 -19.2684 2.00000 39 -19.2233 2.00000 40 -19.2166 2.00000 41 -19.2017 2.00000 42 -19.1927 2.00000 43 -19.1879 2.00000 44 -19.1704 2.00000 45 -19.1692 2.00000 46 -19.1654 2.00000 47 -19.1013 2.00000 48 -19.0862 2.00000 49 -19.0849 2.00000 50 -19.0568 2.00000 51 -19.0021 2.00000 52 -18.9795 2.00000 53 -18.9792 2.00000 54 -18.9669 2.00000 55 -18.9418 2.00000 56 -18.9334 2.00000 57 -18.9324 2.00000 58 -18.9135 2.00000 59 -18.8114 2.00000 60 -18.7919 2.00000 61 -18.7557 2.00000 62 -18.7350 2.00000 63 -13.4303 2.00000 64 -13.4300 2.00000 65 -12.8425 2.00000 66 -12.8423 2.00000 67 -12.7896 2.00000 68 -12.7890 2.00000 69 -12.7020 2.00000 70 -12.7019 2.00000 71 -11.4797 2.00000 72 -11.4793 2.00000 73 -11.4694 2.00000 74 -11.4686 2.00000 75 -11.4428 2.00000 76 -11.4425 2.00000 77 -11.1939 2.00000 78 -11.1939 2.00000 79 -11.1698 2.00000 80 -11.1693 2.00000 81 -11.1566 2.00000 82 -11.1561 2.00000 83 -11.1294 2.00000 84 -11.1294 2.00000 85 -11.0987 2.00000 86 -11.0987 2.00000 87 -11.0675 2.00000 88 -11.0674 2.00000 89 -11.0461 2.00000 90 -11.0459 2.00000 91 -11.0424 2.00000 92 -11.0423 2.00000 93 -11.0276 2.00000 94 -11.0274 2.00000 95 -9.4172 2.00000 96 -9.2263 2.00000 97 -9.2108 2.00000 98 -9.0972 2.00000 99 -9.0325 2.00000 100 -8.9126 2.00000 101 -8.8935 2.00000 102 -8.7294 2.00000 103 -7.9681 2.00000 104 -7.8974 2.00000 105 -7.8844 2.00000 106 -7.6830 2.00000 107 -7.6745 2.00000 108 -7.6323 2.00000 109 -7.6230 2.00000 110 -7.5893 2.00000 111 -7.5665 2.00000 112 -7.5547 2.00000 113 -7.4828 2.00000 114 -7.4255 2.00000 115 -7.3998 2.00000 116 -7.3774 2.00000 117 -7.3642 2.00000 118 -7.3619 2.00000 119 -7.2946 2.00000 120 -7.2817 2.00000 121 -7.2554 2.00000 122 -7.1833 2.00000 123 -7.1804 2.00000 124 -7.0960 2.00000 125 -7.0450 2.00000 126 -6.9194 2.00000 127 -6.8990 2.00000 128 -6.8929 2.00000 129 -6.7581 2.00000 130 -6.7336 2.00000 131 -6.7067 2.00000 132 -6.6811 2.00000 133 -6.5736 2.00000 134 -6.5608 2.00000 135 -6.5413 2.00000 136 -6.5340 2.00000 137 -6.3733 2.00000 138 -6.3149 2.00000 139 -6.3125 2.00000 140 -6.3117 2.00000 141 -6.2738 2.00000 142 -6.1657 2.00000 143 -6.1582 2.00000 144 -6.1505 2.00000 145 -5.9645 2.00000 146 -5.9554 2.00000 147 -5.7459 2.00000 148 -5.7312 2.00000 149 -5.3212 2.00000 150 -5.2779 2.00000 151 -5.1557 2.00000 152 -5.1495 2.00000 153 -4.9224 2.00000 154 -4.9196 2.00000 155 -4.8053 2.00000 156 -4.7636 2.00000 157 -4.7415 2.00000 158 -4.7133 2.00000 159 -4.5871 2.00000 160 -4.5708 2.00000 161 -4.5662 2.00000 162 -4.5400 2.00000 163 -4.4210 2.00000 164 -4.4114 2.00000 165 -4.3197 2.00000 166 -4.2948 2.00000 167 -4.2345 2.00000 168 -4.2030 2.00000 169 -3.8218 2.00000 170 -3.7948 2.00000 171 -3.7618 2.00000 172 -3.6229 2.00000 173 -3.6069 2.00000 174 -3.5945 2.00000 175 -3.5045 2.00000 176 -3.4389 2.00000 177 -3.4002 2.00000 178 -3.3643 2.00000 179 -3.3590 2.00000 180 -3.3551 2.00000 181 -3.3356 2.00000 182 -3.2443 2.00000 183 -3.2325 2.00000 184 -3.2299 2.00000 185 -3.1934 2.00000 186 -3.1786 2.00000 187 -3.1715 2.00000 188 -3.1384 2.00000 189 -3.1202 2.00000 190 -3.1037 2.00000 191 -3.0895 2.00000 192 -3.0541 2.00000 193 -3.0500 2.00000 194 -2.9649 2.00000 195 -2.9474 2.00000 196 -2.9372 2.00000 197 -2.9110 2.00000 198 -2.8636 2.00000 199 -2.7980 2.00000 200 -2.7908 2.00000 201 -2.7383 2.00000 202 -2.7317 2.00000 203 -2.6414 2.00000 204 -2.6389 2.00000 205 -2.6174 2.00000 206 -2.5928 2.00000 207 -2.5525 2.00000 208 -2.5463 2.00000 209 -2.4117 2.00000 210 -2.3778 2.00000 211 -2.3150 2.00000 212 -2.2887 2.00000 213 -2.2578 2.00000 214 -2.2503 2.00000 215 -2.1929 2.00000 216 -2.1768 2.00000 217 -2.1692 2.00000 218 -2.0489 2.00000 219 -2.0400 2.00000 220 -1.9797 2.00000 221 -1.9769 2.00000 222 -1.9524 2.00000 223 -1.8997 2.00000 224 -1.8041 2.00000 225 -1.7808 2.00000 226 -1.7700 2.00000 227 -1.7559 2.00000 228 -1.7478 2.00000 229 -1.5662 2.00000 230 -1.5550 2.00000 231 -1.5435 2.00000 232 -1.5299 2.00000 233 -1.4916 2.00000 234 -1.4800 2.00000 235 -1.4233 2.00000 236 -1.3920 2.00000 237 -1.3169 2.00000 238 -1.3055 2.00000 239 -1.2551 2.00000 240 -1.2056 2.00000 241 -1.1820 2.00000 242 -1.1757 2.00000 243 -1.1640 2.00000 244 -1.1602 2.00000 245 -1.1232 2.00000 246 -1.1175 2.00000 247 -1.0846 2.00000 248 -1.0425 2.00000 249 -1.0351 2.00000 250 -1.0152 2.00000 251 -1.0119 2.00000 252 -0.9906 2.00000 253 -0.9741 2.00000 254 -0.9732 2.00000 255 -0.9570 2.00000 256 -0.9237 2.00000 257 -0.8979 2.00000 258 -0.8869 2.00000 259 -0.8840 2.00000 260 -0.8674 2.00000 261 -0.8618 2.00000 262 -0.8377 2.00000 263 -0.8228 2.00000 264 -0.8089 2.00000 265 -0.8067 2.00000 266 -0.7925 2.00000 267 -0.7778 2.00000 268 -0.7716 2.00000 269 -0.7268 2.00000 270 -0.7197 2.00000 271 -0.7074 2.00000 272 -0.6831 2.00000 273 -0.6522 2.00000 274 -0.6461 2.00000 275 -0.6060 2.00000 276 -0.5746 2.00000 277 -0.5649 2.00000 278 -0.4883 2.00000 279 -0.3673 2.00000 280 -0.3579 2.00000 281 5.4114 0.00000 282 5.6699 0.00000 283 5.8011 0.00000 284 5.8753 0.00000 285 6.4031 0.00000 286 6.4765 0.00000 287 6.6114 0.00000 288 6.7561 0.00000 289 6.7667 0.00000 290 6.9088 0.00000 291 7.0811 0.00000 292 7.0950 0.00000 293 7.1835 0.00000 294 7.2673 0.00000 295 7.3068 0.00000 296 7.3442 0.00000 297 7.3754 0.00000 298 7.4565 0.00000 299 7.5156 0.00000 300 7.5238 0.00000 301 7.5970 0.00000 302 7.6341 0.00000 303 7.6430 0.00000 304 7.7922 0.00000 305 7.8274 0.00000 306 7.8356 0.00000 307 7.9103 0.00000 308 7.9135 0.00000 309 7.9256 0.00000 310 7.9551 0.00000 311 8.0384 0.00000 312 8.0479 0.00000 313 8.0706 0.00000 314 8.1081 0.00000 315 8.1349 0.00000 316 8.1792 0.00000 317 8.2149 0.00000 318 8.2277 0.00000 319 8.2590 0.00000 320 8.2614 0.00000 321 8.3792 0.00000 322 8.3911 0.00000 323 8.4039 0.00000 324 8.4416 0.00000 325 8.4824 0.00000 326 8.4982 0.00000 327 8.5098 0.00000 328 8.5358 0.00000 329 8.5650 0.00000 330 8.5759 0.00000 331 8.6428 0.00000 332 8.6523 0.00000 333 8.6692 0.00000 334 8.7275 0.00000 335 8.7800 0.00000 336 8.7998 0.00000 337 8.8154 0.00000 338 8.8283 0.00000 339 8.8678 0.00000 340 8.9250 0.00000 341 8.9442 0.00000 342 9.0104 0.00000 343 9.0559 0.00000 344 9.0728 0.00000 345 9.1128 0.00000 346 9.1257 0.00000 347 9.1549 0.00000 348 9.1688 0.00000 349 9.1718 0.00000 350 9.1970 0.00000 351 9.2037 0.00000 352 9.3003 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9640 2.00000 2 -27.9640 2.00000 3 -27.6591 2.00000 4 -27.6590 2.00000 5 -27.5497 2.00000 6 -27.5496 2.00000 7 -27.5435 2.00000 8 -27.5434 2.00000 9 -23.4634 2.00000 10 -23.4573 2.00000 11 -23.3997 2.00000 12 -23.3931 2.00000 13 -23.1746 2.00000 14 -23.1670 2.00000 15 -23.1110 2.00000 16 -23.1085 2.00000 17 -19.9696 2.00000 18 -19.9377 2.00000 19 -19.8991 2.00000 20 -19.8587 2.00000 21 -19.7507 2.00000 22 -19.7492 2.00000 23 -19.7265 2.00000 24 -19.7224 2.00000 25 -19.6311 2.00000 26 -19.6298 2.00000 27 -19.6238 2.00000 28 -19.6085 2.00000 29 -19.5713 2.00000 30 -19.5665 2.00000 31 -19.5403 2.00000 32 -19.5278 2.00000 33 -19.5259 2.00000 34 -19.5130 2.00000 35 -19.4783 2.00000 36 -19.4738 2.00000 37 -19.2862 2.00000 38 -19.2704 2.00000 39 -19.2293 2.00000 40 -19.2118 2.00000 41 -19.2045 2.00000 42 -19.1922 2.00000 43 -19.1899 2.00000 44 -19.1719 2.00000 45 -19.1703 2.00000 46 -19.1637 2.00000 47 -19.0906 2.00000 48 -19.0884 2.00000 49 -19.0835 2.00000 50 -19.0606 2.00000 51 -19.0019 2.00000 52 -18.9800 2.00000 53 -18.9799 2.00000 54 -18.9688 2.00000 55 -18.9423 2.00000 56 -18.9335 2.00000 57 -18.9313 2.00000 58 -18.9130 2.00000 59 -18.8109 2.00000 60 -18.7923 2.00000 61 -18.7560 2.00000 62 -18.7349 2.00000 63 -13.4307 2.00000 64 -13.4296 2.00000 65 -12.8449 2.00000 66 -12.8398 2.00000 67 -12.7908 2.00000 68 -12.7877 2.00000 69 -12.7044 2.00000 70 -12.6996 2.00000 71 -11.4797 2.00000 72 -11.4795 2.00000 73 -11.4708 2.00000 74 -11.4672 2.00000 75 -11.4428 2.00000 76 -11.4425 2.00000 77 -11.1955 2.00000 78 -11.1919 2.00000 79 -11.1703 2.00000 80 -11.1666 2.00000 81 -11.1592 2.00000 82 -11.1568 2.00000 83 -11.1334 2.00000 84 -11.1241 2.00000 85 -11.1011 2.00000 86 -11.0976 2.00000 87 -11.0699 2.00000 88 -11.0651 2.00000 89 -11.0482 2.00000 90 -11.0434 2.00000 91 -11.0432 2.00000 92 -11.0415 2.00000 93 -11.0292 2.00000 94 -11.0259 2.00000 95 -9.4176 2.00000 96 -9.2242 2.00000 97 -9.2083 2.00000 98 -9.0887 2.00000 99 -9.0398 2.00000 100 -8.9146 2.00000 101 -8.9015 2.00000 102 -8.7243 2.00000 103 -7.9699 2.00000 104 -7.8960 2.00000 105 -7.8829 2.00000 106 -7.6916 2.00000 107 -7.6621 2.00000 108 -7.6451 2.00000 109 -7.6219 2.00000 110 -7.6051 2.00000 111 -7.5820 2.00000 112 -7.4954 2.00000 113 -7.4821 2.00000 114 -7.4434 2.00000 115 -7.4218 2.00000 116 -7.3866 2.00000 117 -7.3563 2.00000 118 -7.3105 2.00000 119 -7.3022 2.00000 120 -7.2727 2.00000 121 -7.2679 2.00000 122 -7.2111 2.00000 123 -7.1758 2.00000 124 -7.1071 2.00000 125 -7.0334 2.00000 126 -6.9119 2.00000 127 -6.8929 2.00000 128 -6.8778 2.00000 129 -6.7724 2.00000 130 -6.7647 2.00000 131 -6.6983 2.00000 132 -6.6379 2.00000 133 -6.6179 2.00000 134 -6.6157 2.00000 135 -6.5232 2.00000 136 -6.4989 2.00000 137 -6.3484 2.00000 138 -6.3176 2.00000 139 -6.3136 2.00000 140 -6.3132 2.00000 141 -6.2726 2.00000 142 -6.1911 2.00000 143 -6.1498 2.00000 144 -6.1409 2.00000 145 -5.9795 2.00000 146 -5.9371 2.00000 147 -5.7453 2.00000 148 -5.7377 2.00000 149 -5.3308 2.00000 150 -5.2201 2.00000 151 -5.1984 2.00000 152 -5.1462 2.00000 153 -4.9427 2.00000 154 -4.9108 2.00000 155 -4.8032 2.00000 156 -4.7952 2.00000 157 -4.7472 2.00000 158 -4.6509 2.00000 159 -4.6036 2.00000 160 -4.5631 2.00000 161 -4.5571 2.00000 162 -4.5482 2.00000 163 -4.4613 2.00000 164 -4.3984 2.00000 165 -4.3147 2.00000 166 -4.3027 2.00000 167 -4.2285 2.00000 168 -4.2097 2.00000 169 -3.8138 2.00000 170 -3.7947 2.00000 171 -3.7775 2.00000 172 -3.6328 2.00000 173 -3.6123 2.00000 174 -3.5665 2.00000 175 -3.4846 2.00000 176 -3.4259 2.00000 177 -3.3962 2.00000 178 -3.3866 2.00000 179 -3.3570 2.00000 180 -3.3489 2.00000 181 -3.3213 2.00000 182 -3.2743 2.00000 183 -3.2480 2.00000 184 -3.2200 2.00000 185 -3.1837 2.00000 186 -3.1671 2.00000 187 -3.1617 2.00000 188 -3.1476 2.00000 189 -3.1135 2.00000 190 -3.1022 2.00000 191 -3.0866 2.00000 192 -3.0572 2.00000 193 -3.0393 2.00000 194 -2.9817 2.00000 195 -2.9620 2.00000 196 -2.9619 2.00000 197 -2.9098 2.00000 198 -2.8387 2.00000 199 -2.8129 2.00000 200 -2.7789 2.00000 201 -2.7330 2.00000 202 -2.7139 2.00000 203 -2.6456 2.00000 204 -2.6455 2.00000 205 -2.6193 2.00000 206 -2.5768 2.00000 207 -2.5474 2.00000 208 -2.5388 2.00000 209 -2.4477 2.00000 210 -2.3674 2.00000 211 -2.3020 2.00000 212 -2.2934 2.00000 213 -2.2643 2.00000 214 -2.2488 2.00000 215 -2.1940 2.00000 216 -2.1725 2.00000 217 -2.1666 2.00000 218 -2.0597 2.00000 219 -2.0193 2.00000 220 -1.9960 2.00000 221 -1.9744 2.00000 222 -1.9670 2.00000 223 -1.9023 2.00000 224 -1.8007 2.00000 225 -1.7919 2.00000 226 -1.7745 2.00000 227 -1.7700 2.00000 228 -1.7435 2.00000 229 -1.5610 2.00000 230 -1.5526 2.00000 231 -1.5431 2.00000 232 -1.5273 2.00000 233 -1.4800 2.00000 234 -1.4772 2.00000 235 -1.4151 2.00000 236 -1.3884 2.00000 237 -1.3178 2.00000 238 -1.2934 2.00000 239 -1.2434 2.00000 240 -1.2392 2.00000 241 -1.2051 2.00000 242 -1.1979 2.00000 243 -1.1652 2.00000 244 -1.1572 2.00000 245 -1.1337 2.00000 246 -1.1259 2.00000 247 -1.0644 2.00000 248 -1.0592 2.00000 249 -1.0330 2.00000 250 -1.0091 2.00000 251 -1.0078 2.00000 252 -0.9825 2.00000 253 -0.9498 2.00000 254 -0.9364 2.00000 255 -0.9311 2.00000 256 -0.9161 2.00000 257 -0.9136 2.00000 258 -0.9105 2.00000 259 -0.8861 2.00000 260 -0.8640 2.00000 261 -0.8598 2.00000 262 -0.8488 2.00000 263 -0.8480 2.00000 264 -0.8195 2.00000 265 -0.8131 2.00000 266 -0.7832 2.00000 267 -0.7612 2.00000 268 -0.7445 2.00000 269 -0.7283 2.00000 270 -0.7271 2.00000 271 -0.7096 2.00000 272 -0.6645 2.00000 273 -0.6556 2.00000 274 -0.6513 2.00000 275 -0.6255 2.00000 276 -0.5985 2.00000 277 -0.5552 2.00000 278 -0.4930 2.00000 279 -0.3567 2.00000 280 -0.3560 2.00000 281 5.5030 0.00000 282 5.6933 0.00000 283 5.9398 0.00000 284 5.9940 0.00000 285 6.0552 0.00000 286 6.2121 0.00000 287 6.3783 0.00000 288 6.7011 0.00000 289 6.9876 0.00000 290 7.0142 0.00000 291 7.1708 0.00000 292 7.2147 0.00000 293 7.2333 0.00000 294 7.2975 0.00000 295 7.3314 0.00000 296 7.3816 0.00000 297 7.3942 0.00000 298 7.4067 0.00000 299 7.4552 0.00000 300 7.5796 0.00000 301 7.6078 0.00000 302 7.6653 0.00000 303 7.7609 0.00000 304 7.7784 0.00000 305 7.7813 0.00000 306 7.8503 0.00000 307 7.8919 0.00000 308 7.8939 0.00000 309 7.9331 0.00000 310 8.0031 0.00000 311 8.0060 0.00000 312 8.0750 0.00000 313 8.0832 0.00000 314 8.1275 0.00000 315 8.1381 0.00000 316 8.1461 0.00000 317 8.1724 0.00000 318 8.2414 0.00000 319 8.2443 0.00000 320 8.2738 0.00000 321 8.3048 0.00000 322 8.3336 0.00000 323 8.3854 0.00000 324 8.4085 0.00000 325 8.4139 0.00000 326 8.4595 0.00000 327 8.4767 0.00000 328 8.5587 0.00000 329 8.5845 0.00000 330 8.5866 0.00000 331 8.6231 0.00000 332 8.6546 0.00000 333 8.7224 0.00000 334 8.7589 0.00000 335 8.7930 0.00000 336 8.8005 0.00000 337 8.8171 0.00000 338 8.8686 0.00000 339 8.8703 0.00000 340 8.9029 0.00000 341 8.9225 0.00000 342 8.9376 0.00000 343 8.9438 0.00000 344 9.0724 0.00000 345 9.0875 0.00000 346 9.1372 0.00000 347 9.2001 0.00000 348 9.2195 0.00000 349 9.2465 0.00000 350 9.2597 0.00000 351 9.2726 0.00000 352 9.2779 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.157 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.157 -2.164 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.719 0.000 -0.000 -16.474 0.000 -0.000 -0.001 -0.001 0.000 -16.723 0.001 0.000 -16.477 0.001 -0.001 -0.002 -0.000 0.001 -16.721 -0.000 0.001 -16.476 0.000 0.000 -16.474 0.000 -0.000 -16.225 0.000 -0.000 -0.001 -0.001 0.000 -16.477 0.001 0.000 -16.228 0.001 -0.001 -0.002 -0.000 0.001 -16.476 -0.000 0.001 -16.227 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.026 0.000 0.019 0.027 0.000 0.000 0.001 -0.001 0.001 -0.006 0.226 0.000 0.087 0.016 0.000 -0.075 -0.002 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.426 0.000 0.000 -1.395 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.018 0.087 0.000 3.230 0.004 0.000 -1.239 0.007 0.000 0.000 0.033 -0.013 -0.005 -0.026 0.016 0.000 0.004 3.335 0.000 0.007 -1.327 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.395 0.000 0.000 1.376 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.019 -0.075 0.000 -1.239 0.007 0.000 1.257 -0.017 0.000 0.000 -0.027 0.014 0.004 0.027 -0.002 0.000 0.007 -1.327 0.000 -0.017 1.329 0.000 0.000 0.014 0.008 0.012 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.012 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2997711 Edisp (eV): -12.72597 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.71041 1160.71041 1160.71041 Ewald -5449.03978 -8340.40155 -7262.49934 -0.00000 0.00000 390.80112 Hartree 5822.54956 3864.85214 4345.05836 0.00001 0.00000 260.24156 E(xc) -2509.73098 -2514.19293 -2510.79198 0.00015 0.00003 1.25162 Local -8668.94626 -4023.98074 -5373.22699 0.00172 0.00000 -628.55620 n-local -688.26615 -696.53778 -687.49310 -0.01449 -0.00007 -1.95184 augment 157.49160 170.45657 155.87499 -0.00103 -0.00020 -0.55547 Kinetic 10188.14685 10393.87633 10186.06906 0.06324 0.00123 -21.20524 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.86160 -14.98181 -13.65529 -0.00000 0.00000 0.37722 ------------------------------------------------------------------------------------- Total -0.94635 -0.19937 0.04612 0.00000 0.00000 0.40277 in kB -1.01921 -0.21472 0.04968 0.00000 0.00000 0.43378 external pressure = -0.39 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.65 direct lattice vectors reciprocal lattice vectors 19.733588186 0.000000000 -0.105302495 0.050699767 -0.062521566 0.004637303 9.866794093 7.997240545 -0.052651248 0.000000000 0.125043131 0.000000000 -0.862634079 0.000000000 9.431202490 0.000566080 0.000000000 0.106082795 length of vectors 19.733869142 12.700876118 9.470571152 0.080628265 0.125043131 0.106084305 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.640E-05 0.479E+02 0.127E+03 0.760E-12 -.485E+02 0.605E+00 0.271E-19 0.508E+00 -.188E-02 0.924E-06 0.164E-02 0.128E+03 -.640E-05 -.479E+02 -.127E+03 -.248E-11 0.485E+02 -.605E+00 -.271E-19 -.508E+00 0.188E-02 -.924E-06 -.164E-02 -.133E+03 0.175E-05 0.584E+02 0.132E+03 0.969E-11 -.585E+02 0.571E+00 0.000E+00 0.121E+00 0.199E-03 -.801E-06 -.138E-02 0.133E+03 -.175E-05 -.584E+02 -.132E+03 -.956E-11 0.585E+02 -.571E+00 0.000E+00 -.121E+00 -.199E-03 0.801E-06 0.138E-02 -.364E+02 -.793E+02 -.636E+02 0.359E+02 0.787E+02 0.641E+02 0.471E+00 0.593E+00 -.467E+00 -.176E-02 -.239E-02 -.223E-02 0.364E+02 -.793E+02 0.636E+02 -.359E+02 0.787E+02 -.641E+02 -.471E+00 0.593E+00 0.467E+00 0.176E-02 -.239E-02 0.223E-02 0.364E+02 0.793E+02 0.636E+02 -.359E+02 -.787E+02 -.641E+02 -.471E+00 -.593E+00 0.467E+00 0.176E-02 0.239E-02 0.223E-02 -.364E+02 0.793E+02 -.636E+02 0.359E+02 -.787E+02 0.641E+02 0.471E+00 -.593E+00 -.467E+00 -.176E-02 0.239E-02 -.223E-02 -.737E-12 0.150E-13 -.219E-11 0.640E-12 0.272E-12 0.441E-12 -.252E-28 0.000E+00 0.000E+00 -.559E-12 0.327E-13 -.360E-12 0.183E-13 0.974E-13 -.150E-13 0.861E-13 -.304E-13 -.431E-13 -.158E-28 0.000E+00 0.505E-28 0.863E-12 0.836E-12 0.571E-13 -.646E-13 0.406E-14 -.256E-13 -.392E-12 0.782E-12 -.534E-12 -.142E-28 0.000E+00 -.252E-28 0.742E-14 -.148E-12 -.761E-12 -.482E-12 -.408E-12 0.185E-11 -.245E-12 -.215E-12 0.347E-13 0.126E-28 0.000E+00 -.101E-27 0.530E-12 -.498E-13 0.557E-12 -.152E+01 0.133E+01 0.172E+01 0.146E+01 -.120E+01 -.207E+01 0.835E-01 -.107E+00 0.387E+00 -.913E-04 0.155E-03 0.851E-03 0.152E+01 0.133E+01 -.172E+01 -.146E+01 -.120E+01 0.207E+01 -.835E-01 -.107E+00 -.387E+00 0.910E-04 0.155E-03 -.851E-03 0.152E+01 -.133E+01 -.172E+01 -.146E+01 0.120E+01 0.207E+01 -.835E-01 0.107E+00 -.387E+00 0.913E-04 -.155E-03 -.851E-03 -.152E+01 -.133E+01 0.172E+01 0.146E+01 0.120E+01 -.207E+01 0.835E-01 0.107E+00 0.387E+00 -.910E-04 -.155E-03 0.851E-03 -.534E+02 0.748E-01 -.314E+01 0.525E+02 -.177E+01 0.384E+01 0.915E+00 0.174E+01 -.731E+00 -.202E-02 -.107E-02 -.101E-02 0.534E+02 0.748E-01 0.314E+01 -.525E+02 -.177E+01 -.384E+01 -.915E+00 0.174E+01 0.731E+00 0.202E-02 -.107E-02 0.101E-02 0.534E+02 -.748E-01 0.314E+01 -.525E+02 0.177E+01 -.384E+01 -.915E+00 -.174E+01 0.731E+00 0.202E-02 0.107E-02 0.101E-02 -.534E+02 -.748E-01 -.314E+01 0.525E+02 0.177E+01 0.384E+01 0.915E+00 -.174E+01 -.731E+00 -.202E-02 0.107E-02 -.101E-02 0.504E+02 0.411E+01 0.114E+02 -.529E+02 -.282E+01 -.114E+02 0.222E+01 -.148E+01 -.349E-01 0.169E-02 0.239E-02 0.793E-03 -.504E+02 0.411E+01 -.114E+02 0.529E+02 -.282E+01 0.114E+02 -.222E+01 -.148E+01 0.349E-01 -.169E-02 0.239E-02 -.793E-03 -.504E+02 -.411E+01 -.114E+02 0.529E+02 0.282E+01 0.114E+02 -.222E+01 0.148E+01 0.349E-01 -.169E-02 -.239E-02 -.793E-03 0.504E+02 -.411E+01 0.114E+02 -.529E+02 0.282E+01 -.114E+02 0.222E+01 0.148E+01 -.349E-01 0.169E-02 -.239E-02 0.793E-03 0.111E+02 -.335E-05 -.533E+02 -.115E+02 -.216E-11 0.536E+02 0.408E+00 -.542E-19 -.249E+00 -.123E-02 -.792E-06 0.240E-02 -.111E+02 0.335E-05 0.533E+02 0.115E+02 0.208E-11 -.536E+02 -.408E+00 0.542E-19 0.249E+00 0.123E-02 0.792E-06 -.240E-02 0.337E+02 0.204E-05 0.730E+02 -.343E+02 0.103E-11 -.735E+02 0.642E+00 0.000E+00 0.546E+00 -.258E-02 -.613E-06 0.338E-03 -.337E+02 -.204E-05 -.730E+02 0.343E+02 0.234E-11 0.735E+02 -.642E+00 0.000E+00 -.546E+00 0.258E-02 0.613E-06 -.338E-03 0.190E+02 -.794E+02 0.295E+02 -.193E+02 0.796E+02 -.298E+02 0.314E+00 -.837E-01 0.274E+00 -.250E-02 -.102E-02 0.171E-02 -.190E+02 -.794E+02 -.295E+02 0.193E+02 0.796E+02 0.298E+02 -.314E+00 -.837E-01 -.274E+00 0.250E-02 -.102E-02 -.171E-02 -.190E+02 0.794E+02 -.295E+02 0.193E+02 -.796E+02 0.298E+02 -.314E+00 0.837E-01 -.274E+00 0.250E-02 0.102E-02 -.171E-02 0.190E+02 0.794E+02 0.295E+02 -.193E+02 -.796E+02 -.298E+02 0.314E+00 0.837E-01 0.274E+00 -.250E-02 0.102E-02 0.171E-02 0.251E+02 -.219E+03 0.982E+02 -.352E+02 0.255E+03 -.118E+03 0.101E+02 -.358E+02 0.197E+02 0.506E-03 -.265E-02 -.960E-03 -.251E+02 -.219E+03 -.982E+02 0.352E+02 0.255E+03 0.118E+03 -.101E+02 -.358E+02 -.197E+02 -.507E-03 -.265E-02 0.959E-03 -.251E+02 0.219E+03 -.982E+02 0.352E+02 -.255E+03 0.118E+03 -.101E+02 0.358E+02 -.197E+02 -.506E-03 0.265E-02 0.960E-03 0.251E+02 0.219E+03 0.982E+02 -.352E+02 -.255E+03 -.118E+03 0.101E+02 0.358E+02 0.197E+02 0.507E-03 0.265E-02 -.959E-03 0.872E+01 0.227E+03 0.112E+03 -.174E+02 -.263E+03 -.134E+03 0.867E+01 0.363E+02 0.218E+02 -.194E-02 0.728E-03 0.822E-03 -.872E+01 0.227E+03 -.112E+03 0.174E+02 -.263E+03 0.134E+03 -.867E+01 0.363E+02 -.218E+02 0.194E-02 0.728E-03 -.822E-03 -.872E+01 -.227E+03 -.112E+03 0.174E+02 0.263E+03 0.134E+03 -.867E+01 -.363E+02 -.218E+02 0.194E-02 -.728E-03 -.822E-03 0.872E+01 -.227E+03 0.112E+03 -.174E+02 0.263E+03 -.134E+03 0.867E+01 -.363E+02 0.218E+02 -.194E-02 -.728E-03 0.822E-03 0.360E+02 0.446E+01 -.233E+03 -.503E+02 -.527E+01 0.274E+03 0.143E+02 0.772E+00 -.415E+02 -.222E-02 -.264E-02 -.563E-03 -.360E+02 0.446E+01 0.233E+03 0.503E+02 -.527E+01 -.274E+03 -.143E+02 0.772E+00 0.415E+02 0.222E-02 -.264E-02 0.563E-03 -.360E+02 -.446E+01 0.233E+03 0.503E+02 0.527E+01 -.274E+03 -.143E+02 -.772E+00 0.415E+02 0.222E-02 0.264E-02 0.563E-03 0.360E+02 -.446E+01 -.233E+03 -.503E+02 0.527E+01 0.274E+03 0.143E+02 -.772E+00 -.415E+02 -.222E-02 0.264E-02 -.563E-03 -.108E+02 -.201E+03 0.106E+03 0.219E+01 0.235E+03 -.124E+03 0.859E+01 -.339E+02 0.178E+02 -.691E-03 -.213E-02 0.247E-02 0.108E+02 -.201E+03 -.106E+03 -.219E+01 0.235E+03 0.124E+03 -.859E+01 -.339E+02 -.178E+02 0.691E-03 -.213E-02 -.247E-02 0.108E+02 0.201E+03 -.106E+03 -.219E+01 -.235E+03 0.124E+03 -.859E+01 0.339E+02 -.178E+02 0.691E-03 0.213E-02 -.247E-02 -.108E+02 0.201E+03 0.106E+03 0.219E+01 -.235E+03 -.124E+03 0.859E+01 0.339E+02 0.178E+02 -.691E-03 0.213E-02 0.247E-02 0.135E+02 0.197E+03 0.106E+03 -.242E+02 -.230E+03 -.124E+03 0.107E+02 0.324E+02 0.173E+02 -.737E-03 0.117E-02 -.319E-02 -.135E+02 0.197E+03 -.106E+03 0.242E+02 -.230E+03 0.124E+03 -.107E+02 0.324E+02 -.173E+02 0.737E-03 0.117E-02 0.319E-02 -.135E+02 -.197E+03 -.106E+03 0.242E+02 0.230E+03 0.124E+03 -.107E+02 -.324E+02 -.173E+02 0.737E-03 -.117E-02 0.319E-02 0.135E+02 -.197E+03 0.106E+03 -.242E+02 0.230E+03 -.124E+03 0.107E+02 -.324E+02 0.173E+02 -.737E-03 -.117E-02 -.319E-02 0.279E+02 -.159E+01 -.223E+03 -.406E+02 0.237E+01 0.263E+03 0.127E+02 -.729E+00 -.393E+02 -.132E-02 0.141E-02 0.935E-03 -.279E+02 -.159E+01 0.223E+03 0.406E+02 0.237E+01 -.263E+03 -.127E+02 -.729E+00 0.393E+02 0.132E-02 0.142E-02 -.935E-03 -.279E+02 0.159E+01 0.223E+03 0.406E+02 -.237E+01 -.263E+03 -.127E+02 0.729E+00 0.393E+02 0.132E-02 -.141E-02 -.935E-03 0.279E+02 0.159E+01 -.223E+03 -.406E+02 -.237E+01 0.263E+03 0.127E+02 0.729E+00 -.393E+02 -.132E-02 -.142E-02 0.935E-03 -.247E+03 -.496E+02 -.111E+02 0.288E+03 0.562E+02 0.150E+02 -.405E+02 -.662E+01 -.393E+01 -.375E-02 0.238E-03 0.334E-03 0.247E+03 -.496E+02 0.111E+02 -.288E+03 0.562E+02 -.150E+02 0.405E+02 -.662E+01 0.393E+01 0.375E-02 0.237E-03 -.334E-03 0.247E+03 0.496E+02 0.111E+02 -.288E+03 -.562E+02 -.150E+02 0.405E+02 0.662E+01 0.393E+01 0.375E-02 -.238E-03 -.334E-03 -.247E+03 0.496E+02 -.111E+02 0.288E+03 -.562E+02 0.150E+02 -.405E+02 0.662E+01 -.393E+01 -.375E-02 -.237E-03 0.334E-03 -.273E+03 0.198E+02 -.137E+01 0.320E+03 -.213E+02 0.196E+01 -.470E+02 0.154E+01 -.598E+00 -.281E-02 0.314E-03 0.429E-03 0.273E+03 0.198E+02 0.137E+01 -.320E+03 -.213E+02 -.196E+01 0.470E+02 0.154E+01 0.598E+00 0.281E-02 0.314E-03 -.429E-03 0.273E+03 -.198E+02 0.137E+01 -.320E+03 0.213E+02 -.196E+01 0.470E+02 -.154E+01 0.598E+00 0.281E-02 -.314E-03 -.429E-03 -.273E+03 -.198E+02 -.137E+01 0.320E+03 0.213E+02 0.196E+01 -.470E+02 -.154E+01 -.598E+00 -.281E-02 -.314E-03 0.429E-03 -.768E+01 -.118E-05 -.118E+03 -.718E+01 0.360E-11 0.859E+02 0.150E+02 0.000E+00 0.318E+02 -.726E-02 -.790E-07 0.306E-02 0.768E+01 0.118E-05 0.118E+03 0.718E+01 -.345E-11 -.859E+02 -.150E+02 0.000E+00 -.318E+02 0.726E-02 0.790E-07 -.306E-02 -.146E+01 0.559E-05 -.103E+03 -.185E+01 0.655E-11 0.702E+02 0.335E+01 0.000E+00 0.332E+02 -.177E-02 0.116E-06 -.170E-02 0.146E+01 -.559E-05 0.103E+03 0.185E+01 -.677E-11 -.702E+02 -.335E+01 0.000E+00 -.332E+02 0.177E-02 -.116E-06 0.170E-02 0.220E+02 0.526E+02 0.103E+01 -.280E+02 -.200E+02 -.102E+02 0.604E+01 -.326E+02 0.920E+01 0.321E-02 0.369E-02 0.299E-02 -.220E+02 0.526E+02 -.103E+01 0.280E+02 -.200E+02 0.102E+02 -.604E+01 -.326E+02 -.920E+01 -.321E-02 0.369E-02 -.299E-02 -.220E+02 -.526E+02 -.103E+01 0.280E+02 0.200E+02 0.102E+02 -.604E+01 0.326E+02 -.920E+01 -.321E-02 -.369E-02 -.299E-02 0.220E+02 -.526E+02 0.103E+01 -.280E+02 0.200E+02 -.102E+02 0.604E+01 0.326E+02 0.920E+01 0.321E-02 -.369E-02 0.299E-02 0.198E+02 -.109E+03 0.141E+03 -.566E+02 0.104E+03 -.156E+03 0.368E+02 0.538E+01 0.158E+02 -.403E-02 -.872E-03 0.746E-02 -.198E+02 -.109E+03 -.141E+03 0.566E+02 0.104E+03 0.156E+03 -.368E+02 0.538E+01 -.158E+02 0.403E-02 -.872E-03 -.746E-02 -.198E+02 0.109E+03 -.141E+03 0.566E+02 -.104E+03 0.156E+03 -.368E+02 -.538E+01 -.158E+02 0.403E-02 0.872E-03 -.746E-02 0.198E+02 0.109E+03 0.141E+03 -.566E+02 -.104E+03 -.156E+03 0.368E+02 -.538E+01 0.158E+02 -.403E-02 0.872E-03 0.746E-02 0.253E+02 0.110E+03 0.953E+02 -.626E+02 -.989E+02 -.959E+02 0.375E+02 -.111E+02 0.665E+00 -.353E-02 0.261E-02 -.556E-02 -.253E+02 0.110E+03 -.953E+02 0.626E+02 -.989E+02 0.959E+02 -.375E+02 -.111E+02 -.665E+00 0.353E-02 0.261E-02 0.556E-02 -.253E+02 -.110E+03 -.953E+02 0.626E+02 0.989E+02 0.959E+02 -.375E+02 0.111E+02 -.665E+00 0.353E-02 -.261E-02 0.556E-02 0.253E+02 -.110E+03 0.953E+02 -.626E+02 0.989E+02 -.959E+02 0.375E+02 0.111E+02 0.665E+00 -.353E-02 -.261E-02 -.556E-02 -.184E+02 0.344E+02 -.286E+02 0.398E+02 -.127E+02 0.414E+02 -.214E+02 -.217E+02 -.129E+02 -.285E-02 -.136E-02 0.344E-02 0.184E+02 0.344E+02 0.286E+02 -.398E+02 -.127E+02 -.414E+02 0.214E+02 -.217E+02 0.129E+02 0.285E-02 -.136E-02 -.344E-02 0.184E+02 -.344E+02 0.286E+02 -.398E+02 0.127E+02 -.414E+02 0.214E+02 0.217E+02 0.129E+02 0.285E-02 0.136E-02 -.344E-02 -.184E+02 -.344E+02 -.286E+02 0.398E+02 0.127E+02 0.414E+02 -.214E+02 0.217E+02 -.129E+02 -.285E-02 0.136E-02 0.344E-02 0.329E+02 0.196E-05 -.495E+02 -.607E+02 0.795E-12 0.266E+02 0.279E+02 0.000E+00 0.228E+02 0.382E-03 0.534E-06 -.350E-03 -.329E+02 -.196E-05 0.495E+02 0.607E+02 0.175E-12 -.266E+02 -.279E+02 0.000E+00 -.228E+02 -.382E-03 -.534E-06 0.350E-03 -.725E+02 -.860E-05 -.336E+02 0.801E+02 -.922E-13 0.348E+02 -.778E+01 0.847E-21 -.116E+01 -.414E-03 -.397E-07 0.419E-03 0.725E+02 0.860E-05 0.336E+02 -.801E+02 0.162E-12 -.348E+02 0.778E+01 -.847E-21 0.116E+01 0.414E-03 0.397E-07 -.419E-03 0.297E+02 -.382E-06 -.924E+02 -.334E+02 0.530E-12 0.998E+02 0.378E+01 0.000E+00 -.748E+01 -.476E-03 -.350E-07 0.375E-03 -.297E+02 0.382E-06 0.924E+02 0.334E+02 -.493E-12 -.998E+02 -.378E+01 0.000E+00 0.748E+01 0.476E-03 0.350E-07 -.375E-03 -.518E+02 -.318E-06 -.392E+02 0.583E+02 0.839E-12 0.421E+02 -.658E+01 0.000E+00 -.297E+01 -.505E-03 0.402E-07 -.354E-03 0.518E+02 0.318E-06 0.392E+02 -.583E+02 -.161E-13 -.421E+02 0.658E+01 0.000E+00 0.297E+01 0.505E-03 -.402E-07 0.354E-03 0.491E+02 0.260E-05 -.873E+02 -.543E+02 0.154E-11 0.938E+02 0.524E+01 0.424E-21 -.653E+01 -.182E-03 -.159E-08 -.237E-03 -.491E+02 -.260E-05 0.873E+02 0.543E+02 0.268E-12 -.938E+02 -.524E+01 -.424E-21 0.653E+01 0.182E-03 0.159E-08 0.237E-03 -.357E+02 0.277E+02 -.483E+02 0.401E+02 -.297E+02 0.535E+02 -.435E+01 0.196E+01 -.517E+01 -.213E-04 0.349E-03 -.422E-03 0.357E+02 0.277E+02 0.483E+02 -.401E+02 -.297E+02 -.535E+02 0.435E+01 0.196E+01 0.517E+01 0.213E-04 0.349E-03 0.422E-03 0.357E+02 -.277E+02 0.483E+02 -.401E+02 0.297E+02 -.535E+02 0.435E+01 -.196E+01 0.517E+01 0.213E-04 -.349E-03 0.422E-03 -.357E+02 -.277E+02 -.483E+02 0.401E+02 0.297E+02 0.535E+02 -.435E+01 -.196E+01 -.517E+01 -.213E-04 -.349E-03 -.422E-03 0.382E+02 0.658E+02 0.218E+02 -.421E+02 -.719E+02 -.239E+02 0.392E+01 0.613E+01 0.208E+01 -.357E-03 0.390E-04 -.134E-03 -.382E+02 0.658E+02 -.218E+02 0.421E+02 -.719E+02 0.239E+02 -.392E+01 0.613E+01 -.208E+01 0.357E-03 0.391E-04 0.134E-03 -.382E+02 -.658E+02 -.218E+02 0.421E+02 0.719E+02 0.239E+02 -.392E+01 -.613E+01 -.208E+01 0.357E-03 -.390E-04 0.134E-03 0.382E+02 -.658E+02 0.218E+02 -.421E+02 0.719E+02 -.239E+02 0.392E+01 -.613E+01 0.208E+01 -.357E-03 -.391E-04 -.134E-03 -.614E+02 -.170E+02 0.485E+02 0.682E+02 0.164E+02 -.525E+02 -.681E+01 0.649E+00 0.402E+01 -.414E-03 -.161E-03 0.341E-03 0.614E+02 -.170E+02 -.485E+02 -.682E+02 0.164E+02 0.525E+02 0.681E+01 0.649E+00 -.402E+01 0.414E-03 -.161E-03 -.341E-03 0.614E+02 0.170E+02 -.485E+02 -.682E+02 -.164E+02 0.525E+02 0.681E+01 -.649E+00 -.402E+01 0.414E-03 0.161E-03 -.341E-03 -.614E+02 0.170E+02 0.485E+02 0.682E+02 -.164E+02 -.525E+02 -.681E+01 -.649E+00 0.402E+01 -.414E-03 0.161E-03 0.341E-03 -.242E+02 -.458E+02 -.240E+02 0.260E+02 0.493E+02 0.306E+02 -.181E+01 -.354E+01 -.672E+01 -.446E-03 -.373E-03 0.243E-03 0.242E+02 -.458E+02 0.240E+02 -.260E+02 0.493E+02 -.306E+02 0.181E+01 -.354E+01 0.672E+01 0.446E-03 -.374E-03 -.243E-03 0.242E+02 0.458E+02 0.240E+02 -.260E+02 -.493E+02 -.306E+02 0.181E+01 0.354E+01 0.672E+01 0.446E-03 0.373E-03 -.243E-03 -.242E+02 0.458E+02 -.240E+02 0.260E+02 -.493E+02 0.306E+02 -.181E+01 0.354E+01 -.672E+01 -.446E-03 0.374E-03 0.243E-03 -.498E+02 0.231E+02 0.642E+02 0.550E+02 -.228E+02 -.707E+02 -.526E+01 -.328E+00 0.648E+01 -.542E-03 0.365E-03 -.297E-03 0.498E+02 0.231E+02 -.642E+02 -.550E+02 -.228E+02 0.707E+02 0.526E+01 -.328E+00 -.648E+01 0.542E-03 0.366E-03 0.297E-03 0.498E+02 -.231E+02 -.642E+02 -.550E+02 0.228E+02 0.707E+02 0.526E+01 0.328E+00 -.648E+01 0.542E-03 -.365E-03 0.297E-03 -.498E+02 -.231E+02 0.642E+02 0.550E+02 0.228E+02 -.707E+02 -.526E+01 0.328E+00 0.648E+01 -.542E-03 -.366E-03 -.297E-03 -.346E+02 0.543E+02 -.233E+02 0.378E+02 -.587E+02 0.291E+02 -.320E+01 0.444E+01 -.588E+01 -.264E-03 0.186E-03 -.532E-03 0.346E+02 0.543E+02 0.233E+02 -.378E+02 -.587E+02 -.291E+02 0.320E+01 0.444E+01 0.588E+01 0.264E-03 0.186E-03 0.532E-03 0.346E+02 -.543E+02 0.233E+02 -.378E+02 0.587E+02 -.291E+02 0.320E+01 -.444E+01 0.588E+01 0.264E-03 -.186E-03 0.532E-03 -.346E+02 -.543E+02 -.233E+02 0.378E+02 0.587E+02 0.291E+02 -.320E+01 -.444E+01 -.588E+01 -.264E-03 -.186E-03 -.532E-03 -.212E+01 0.800E+02 -.283E+01 0.273E+01 -.876E+02 0.221E+01 -.659E+00 0.762E+01 0.610E+00 -.219E-03 0.398E-03 0.374E-03 0.212E+01 0.800E+02 0.283E+01 -.273E+01 -.876E+02 -.221E+01 0.659E+00 0.762E+01 -.610E+00 0.218E-03 0.398E-03 -.374E-03 0.212E+01 -.800E+02 0.283E+01 -.273E+01 0.876E+02 -.221E+01 0.659E+00 -.762E+01 -.610E+00 0.219E-03 -.398E-03 -.374E-03 -.212E+01 -.800E+02 -.283E+01 0.273E+01 0.876E+02 0.221E+01 -.659E+00 -.762E+01 0.610E+00 -.218E-03 -.398E-03 0.374E-03 0.449E+02 -.116E+02 0.212E+02 -.515E+02 0.134E+02 -.249E+02 0.667E+01 -.185E+01 0.377E+01 -.529E-03 0.135E-03 0.412E-03 -.449E+02 -.116E+02 -.212E+02 0.515E+02 0.134E+02 0.249E+02 -.667E+01 -.185E+01 -.377E+01 0.529E-03 0.135E-03 -.412E-03 -.449E+02 0.116E+02 -.212E+02 0.515E+02 -.134E+02 0.249E+02 -.667E+01 0.185E+01 -.377E+01 0.529E-03 -.135E-03 -.412E-03 0.449E+02 0.116E+02 0.212E+02 -.515E+02 -.134E+02 -.249E+02 0.667E+01 0.185E+01 0.377E+01 -.529E-03 -.135E-03 0.412E-03 -.588E+02 -.549E-07 0.156E+02 0.655E+02 -.175E-12 -.179E+02 -.692E+01 0.000E+00 0.239E+01 -.328E-03 0.823E-07 -.134E-03 0.588E+02 0.549E-07 -.156E+02 -.655E+02 0.240E-12 0.179E+02 0.692E+01 0.000E+00 -.239E+01 0.328E-03 -.823E-07 0.134E-03 0.132E+02 0.225E-06 -.792E+02 -.136E+02 0.344E-12 0.874E+02 0.426E+00 0.000E+00 -.812E+01 -.246E-03 0.990E-07 -.121E-03 -.132E+02 -.225E-06 0.792E+02 0.136E+02 -.419E-12 -.874E+02 -.426E+00 0.000E+00 0.812E+01 0.246E-03 -.990E-07 0.121E-03 ----------------------------------------------------------------------------------------------- -.146E-09 -.172E-09 0.156E-09 -.266E-13 -.247E-12 0.298E-12 0.151E-13 -.142E-13 0.533E-14 0.543E-11 0.726E-11 -.910E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38033 0.00000 3.90720 -0.005907 0.000000 -0.004317 5.49062 0.00000 5.41870 0.005907 0.000000 0.004317 2.97147 0.00000 8.71803 -0.008609 0.000000 0.020126 15.89949 0.00000 0.60787 0.008609 0.000000 -0.020126 22.84980 4.96157 7.82323 0.014214 0.003051 -0.001515 15.75474 4.96157 1.39737 -0.014214 0.003051 0.001515 5.88795 3.03568 1.45002 -0.014214 -0.003051 0.001515 12.98300 3.03568 7.87588 0.014214 -0.003051 -0.001515 9.43548 0.00000 4.66295 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50208 3.99862 4.68928 -0.000000 0.000000 0.000000 14.36887 3.99862 4.63662 -0.000000 0.000000 0.000000 19.54367 4.00639 2.21376 0.016512 0.005622 0.039982 19.06087 4.00639 7.00684 -0.016512 0.005622 -0.039982 9.19408 3.99085 7.05949 -0.016512 -0.005622 -0.039982 9.67688 3.99085 2.26641 0.016512 -0.005622 0.039982 21.19372 5.28379 4.74917 -0.057252 0.025701 -0.014494 17.41082 5.28379 4.47143 0.057252 0.025701 0.014494 7.54402 2.71345 4.52408 0.057252 -0.025701 0.014494 11.32693 2.71345 4.80182 -0.057252 -0.025701 -0.014494 16.94443 2.73220 9.22971 -0.261386 -0.189840 -0.019439 21.66012 2.73220 -0.00911 0.261386 -0.189840 0.019439 11.79332 5.26504 0.04354 0.261386 0.189840 0.019439 7.07763 5.26504 9.28236 -0.261386 0.189840 -0.019439 3.88941 0.00000 2.51247 0.012352 0.000000 -0.007764 14.98154 0.00000 6.81343 -0.012352 0.000000 0.007764 2.23140 0.00000 5.65977 0.003452 0.000000 0.006911 16.63956 0.00000 3.66613 -0.003452 0.000000 -0.006911 23.24475 6.19717 1.18754 -0.015171 0.013020 -0.012952 15.35979 6.19717 8.03305 0.015171 0.013020 0.012952 5.49300 1.80007 8.08570 0.015171 -0.013020 0.012952 13.37796 1.80007 1.24020 -0.015171 -0.013020 -0.012952 20.33183 3.85710 8.57728 -0.111472 0.183074 -0.146870 18.27272 3.85710 0.64332 0.111472 0.183074 0.146870 8.40592 4.14014 0.69597 0.111472 -0.183074 0.146870 10.46503 4.14014 8.62993 -0.111472 -0.183074 -0.146870 20.78438 4.15793 3.87970 -0.005301 -0.037443 -0.003610 17.82016 4.15793 5.34090 0.005301 -0.037443 0.003610 7.95337 3.83931 5.39355 0.005301 0.037443 0.003610 10.91758 3.83931 3.93235 -0.005301 0.037443 -0.003610 20.61548 5.12406 6.09596 -0.046927 -0.023363 0.019523 17.98906 5.12406 3.12464 0.046927 -0.023363 -0.019523 8.12227 2.87318 3.17729 0.046927 0.023363 -0.019523 10.74869 2.87318 6.14861 -0.046927 0.023363 0.019523 20.74858 6.57989 4.13052 -0.015735 0.013576 0.021840 17.85596 6.57989 5.09008 0.015735 0.013576 -0.021840 7.98916 1.41735 5.14273 0.015735 -0.013576 -0.021840 10.88179 1.41735 4.18317 -0.015735 -0.013576 0.021840 20.28172 1.44194 8.83688 -0.044017 -0.051847 -0.036445 18.32283 1.44194 0.38372 0.044017 -0.051847 0.036445 8.45603 6.55530 0.43637 0.044017 0.051847 0.036445 10.41492 6.55530 8.88953 -0.044017 0.051847 -0.036445 21.12889 2.91631 1.36952 -0.060567 0.046889 0.157281 17.47565 2.91631 7.85108 0.060567 0.046889 -0.157281 7.60885 5.08093 7.90373 0.060567 -0.046889 -0.157281 11.26210 5.08093 1.42217 -0.060567 -0.046889 0.157281 22.67762 5.35964 4.85300 0.114949 -0.017485 -0.004766 15.92692 5.35964 4.36759 -0.114949 -0.017485 0.004766 6.06013 2.63760 4.42025 -0.114949 0.017485 0.004766 12.81083 2.63760 4.90565 0.114949 0.017485 -0.004766 3.39791 2.68144 0.10550 -0.050485 -0.000155 0.027352 15.47304 2.68144 9.22040 0.050485 -0.000155 -0.027352 25.33983 5.31580 9.16775 0.050485 0.000155 -0.027352 13.26471 5.31580 0.05284 -0.050485 0.000155 0.027352 0.72390 0.00000 1.95349 0.096824 0.000000 0.056531 18.14705 0.00000 7.37241 -0.096824 0.000000 -0.056531 9.96444 0.00000 6.61909 0.040889 0.000000 0.156314 8.90651 0.00000 2.70681 -0.040889 0.000000 -0.156314 3.56750 2.75370 6.06519 -0.031916 -0.030894 -0.040999 15.30346 2.75370 3.26071 0.031916 -0.030894 0.040999 25.17025 5.24354 3.20806 0.031916 0.030894 0.040999 13.43429 5.24354 6.01254 -0.031916 0.030894 -0.040999 20.24790 5.81363 1.49849 0.050086 0.012178 0.027962 18.35664 5.81363 7.72211 -0.050086 0.012178 -0.027962 8.48985 2.18361 7.77476 -0.050086 -0.012178 -0.027962 10.38110 2.18361 1.55114 0.050086 -0.012178 0.027962 19.73697 2.23731 6.15740 0.074859 -0.034098 0.034228 18.86757 2.23731 3.06320 -0.074859 -0.034098 -0.034228 9.00077 5.75993 3.11585 -0.074859 0.034098 -0.034228 9.87018 5.75993 6.21005 0.074859 0.034098 0.034228 3.60655 2.99204 3.15302 -0.063511 -0.030483 -0.034095 15.26440 2.99204 6.17288 0.063511 -0.030483 0.034095 25.13119 5.00520 6.12023 0.063511 0.030483 0.034095 13.47335 5.00520 3.10037 -0.063511 0.030483 -0.034095 12.20546 0.00000 7.93181 0.160900 0.000000 -0.073615 6.66549 0.00000 1.39409 -0.160900 0.000000 0.073615 1.69838 0.00000 2.11577 -0.192058 0.000000 0.040612 17.17257 0.00000 7.21013 0.192058 0.000000 -0.040612 0.29588 0.00000 2.82902 0.084041 0.000000 -0.112771 18.57508 0.00000 6.49688 -0.084041 0.000000 0.112771 10.87243 0.00000 7.04448 -0.046193 0.000000 -0.089154 7.99853 0.00000 2.28142 0.046193 0.000000 0.089154 9.35766 0.00000 7.38023 0.023571 0.000000 -0.085051 9.51330 0.00000 1.94567 -0.023571 0.000000 0.085051 4.18544 2.45081 6.79880 0.035955 -0.010035 0.000863 14.68551 2.45081 2.52710 -0.035955 -0.010035 -0.000863 24.55231 5.54643 2.47445 -0.035955 0.010035 -0.000863 14.05224 5.54643 6.74614 0.035955 0.010035 0.000863 3.06566 1.93715 5.80125 0.025106 0.045250 0.028037 15.80529 1.93715 3.52465 -0.025106 0.045250 -0.028037 25.67209 6.06009 3.47200 -0.025106 -0.045250 -0.028037 12.93246 6.06009 5.74860 0.025106 -0.045250 0.028037 21.10658 5.73546 1.01821 -0.010536 0.019497 0.026726 17.49796 5.73546 8.20238 0.010536 0.019497 -0.026726 7.63116 2.26178 8.25503 0.010536 -0.019497 -0.026726 11.23979 2.26178 1.07087 -0.010536 -0.019497 0.026726 20.49911 6.25851 2.34685 -0.026443 -0.018772 -0.039400 18.10543 6.25851 6.87375 0.026443 -0.018772 0.039400 8.23864 1.73873 6.92640 0.026443 0.018772 0.039400 10.63231 1.73873 2.39950 -0.026443 0.018772 -0.039400 20.37033 2.26959 5.41522 -0.040984 0.012626 -0.016152 18.23422 2.26959 3.80538 0.040984 0.012626 0.016152 8.36742 5.72765 3.85803 0.040984 -0.012626 0.016152 10.50353 5.72765 5.46787 -0.040984 -0.012626 -0.016152 20.15250 1.69263 6.86600 -0.046478 0.041654 -0.048337 18.45204 1.69263 2.35460 0.046478 0.041654 0.048337 8.58525 6.30461 2.40725 0.046478 -0.041654 0.048337 10.28571 6.30461 6.91865 -0.046478 -0.041654 -0.048337 3.68375 2.00740 3.06819 -0.019303 0.062548 0.005313 15.18720 2.00740 6.25771 0.019303 0.062548 -0.005313 25.05399 5.98984 6.20506 0.019303 -0.062548 -0.005313 13.55055 5.98984 3.01553 -0.019303 -0.062548 0.005313 22.50023 3.21127 2.57183 0.062443 -0.045778 0.047226 16.10432 3.21127 6.64876 -0.062443 -0.045778 -0.047226 6.23752 4.78597 6.70142 -0.062443 0.045778 -0.047226 12.63343 4.78597 2.62448 0.062443 0.045778 0.047226 13.15781 0.00000 7.63486 -0.142564 0.000000 0.043547 5.71314 0.00000 1.69104 0.142564 0.000000 -0.043547 12.18031 0.00000 8.91270 0.023123 0.000000 0.019365 6.69065 0.00000 0.41320 -0.023123 0.000000 -0.019365 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1787815286 eV energy without entropy= -689.1787815286 energy(sigma->0) = -689.17878153 d Force =-0.3290770E-02[-0.987E-02, 0.328E-02] d Energy =-0.3255145E-02-0.356E-04 d Force =-0.8438765E+01[-0.844E+01,-0.843E+01] d Ewald =-0.1260383E+02 0.417E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8561281E-02 (-0.3768503E+00) number of electron 559.9999889 magnetization augmentation part 35.0981163 magnetization free energy = -0.676444252338E+03 energy without entropy= -0.676444252338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.6664926E-02 (-0.8746311E-02) number of electron 559.9999889 magnetization augmentation part 35.1098723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8952 0.8952 free energy = -0.676450917264E+03 energy without entropy= -0.676450917264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6469380E-03 (-0.2005302E-03) number of electron 559.9999889 magnetization augmentation part 35.1095120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4168 1.1070 1.7266 free energy = -0.676450270326E+03 energy without entropy= -0.676450270326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2124277E-03 (-0.1324261E-03) number of electron 559.9999889 magnetization augmentation part 35.1070055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 2.2300 0.9562 0.9562 free energy = -0.676450057898E+03 energy without entropy= -0.676450057898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.8117837E-05 (-0.2137561E-04) number of electron 559.9999889 magnetization augmentation part 35.1071581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 2.4614 1.0710 1.0710 0.8125 free energy = -0.676450066016E+03 energy without entropy= -0.676450066016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2643399E-05 (-0.6136620E-05) number of electron 559.9999889 magnetization augmentation part 35.1071581 magnetization free energy = -0.676450068659E+03 energy without entropy= -0.676450068659E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2377 2 -35.2377 3 -34.9220 4 -34.9220 5 -34.8112 6 -34.8112 7 -34.8112 8 -34.8112 9 -38.8765 10 -38.9824 11 -38.8415 12 -38.8415 13 -38.8430 14 -38.8430 15 -38.8430 16 -38.8430 17 -94.9968 18 -94.9968 19 -94.9968 20 -94.9968 21 -94.7040 22 -94.7040 23 -94.7040 24 -94.7040 25 -93.7502 26 -93.7502 27 -93.2090 28 -93.2090 29 -93.0651 30 -93.0651 31 -93.0651 32 -93.0651 33 -74.3079 34 -74.3079 35 -74.3079 36 -74.3079 37 -74.5149 38 -74.5149 39 -74.5149 40 -74.5149 41 -74.4744 42 -74.4744 43 -74.4744 44 -74.4744 45 -74.6765 46 -74.6765 47 -74.6765 48 -74.6765 49 -74.4344 50 -74.4344 51 -74.4344 52 -74.4344 53 -74.3704 54 -74.3704 55 -74.3704 56 -74.3704 57 -74.5868 58 -74.5868 59 -74.5868 60 -74.5868 61 -74.0309 62 -74.0309 63 -74.0309 64 -74.0309 65 -75.0050 66 -75.0050 67 -74.6471 68 -74.6471 69 -74.9204 70 -74.9204 71 -74.9204 72 -74.9204 73 -74.7468 74 -74.7468 75 -74.7468 76 -74.7468 77 -75.2050 78 -75.2050 79 -75.2050 80 -75.2050 81 -74.9578 82 -74.9578 83 -74.9578 84 -74.9578 85 -74.9290 86 -74.9290 87 -38.4916 88 -38.4916 89 -38.8887 90 -38.8887 91 -37.7749 92 -37.7749 93 -38.7362 94 -38.7362 95 -38.0678 96 -38.0678 97 -38.0678 98 -38.0678 99 -38.3753 100 -38.3753 101 -38.3753 102 -38.3753 103 -38.1844 104 -38.1844 105 -38.1844 106 -38.1844 107 -38.3295 108 -38.3295 109 -38.3295 110 -38.3295 111 -38.9048 112 -38.9046 113 -38.9048 114 -38.9046 115 -38.6803 116 -38.6804 117 -38.6803 118 -38.6804 119 -38.4356 120 -38.4355 121 -38.4356 122 -38.4355 123 -38.2558 124 -38.2558 125 -38.2558 126 -38.2558 127 -38.3954 128 -38.3954 129 -38.5653 130 -38.5653 E-fermi : -0.0277 XC(G=0): -8.6729 alpha+bet : -7.9216 Fermi energy: -0.0276854477 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9628 2.00000 2 -27.9628 2.00000 3 -27.6635 2.00000 4 -27.6635 2.00000 5 -27.5488 2.00000 6 -27.5487 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4573 2.00000 10 -23.4478 2.00000 11 -23.3897 2.00000 12 -23.3865 2.00000 13 -23.1603 2.00000 14 -23.1548 2.00000 15 -23.0995 2.00000 16 -23.0947 2.00000 17 -19.9563 2.00000 18 -19.9199 2.00000 19 -19.9068 2.00000 20 -19.8670 2.00000 21 -19.7718 2.00000 22 -19.7488 2.00000 23 -19.7301 2.00000 24 -19.7297 2.00000 25 -19.6532 2.00000 26 -19.6391 2.00000 27 -19.6353 2.00000 28 -19.6256 2.00000 29 -19.5622 2.00000 30 -19.5567 2.00000 31 -19.5492 2.00000 32 -19.5438 2.00000 33 -19.5324 2.00000 34 -19.5258 2.00000 35 -19.4852 2.00000 36 -19.4771 2.00000 37 -19.2924 2.00000 38 -19.2571 2.00000 39 -19.2116 2.00000 40 -19.2095 2.00000 41 -19.1965 2.00000 42 -19.1883 2.00000 43 -19.1780 2.00000 44 -19.1767 2.00000 45 -19.1684 2.00000 46 -19.1636 2.00000 47 -19.1110 2.00000 48 -19.0888 2.00000 49 -19.0809 2.00000 50 -19.0456 2.00000 51 -18.9927 2.00000 52 -18.9557 2.00000 53 -18.9548 2.00000 54 -18.9519 2.00000 55 -18.9210 2.00000 56 -18.9052 2.00000 57 -18.9002 2.00000 58 -18.9000 2.00000 59 -18.8361 2.00000 60 -18.8148 2.00000 61 -18.7788 2.00000 62 -18.7565 2.00000 63 -13.4193 2.00000 64 -13.4178 2.00000 65 -12.8428 2.00000 66 -12.8361 2.00000 67 -12.7982 2.00000 68 -12.7943 2.00000 69 -12.7022 2.00000 70 -12.6994 2.00000 71 -11.4782 2.00000 72 -11.4781 2.00000 73 -11.4684 2.00000 74 -11.4660 2.00000 75 -11.4373 2.00000 76 -11.4373 2.00000 77 -11.1996 2.00000 78 -11.1961 2.00000 79 -11.1737 2.00000 80 -11.1692 2.00000 81 -11.1624 2.00000 82 -11.1615 2.00000 83 -11.1311 2.00000 84 -11.1230 2.00000 85 -11.1015 2.00000 86 -11.0960 2.00000 87 -11.0684 2.00000 88 -11.0654 2.00000 89 -11.0479 2.00000 90 -11.0426 2.00000 91 -11.0409 2.00000 92 -11.0401 2.00000 93 -11.0283 2.00000 94 -11.0263 2.00000 95 -9.4586 2.00000 96 -9.2839 2.00000 97 -9.2567 2.00000 98 -9.0813 2.00000 99 -9.0729 2.00000 100 -8.8306 2.00000 101 -8.8220 2.00000 102 -8.6718 2.00000 103 -8.0128 2.00000 104 -7.8423 2.00000 105 -7.8265 2.00000 106 -7.6876 2.00000 107 -7.6834 2.00000 108 -7.6522 2.00000 109 -7.6319 2.00000 110 -7.5982 2.00000 111 -7.5890 2.00000 112 -7.4942 2.00000 113 -7.4882 2.00000 114 -7.4427 2.00000 115 -7.4247 2.00000 116 -7.4174 2.00000 117 -7.3873 2.00000 118 -7.3410 2.00000 119 -7.3042 2.00000 120 -7.2808 2.00000 121 -7.2733 2.00000 122 -7.2077 2.00000 123 -7.1775 2.00000 124 -7.0593 2.00000 125 -7.0185 2.00000 126 -6.9688 2.00000 127 -6.9648 2.00000 128 -6.8662 2.00000 129 -6.7797 2.00000 130 -6.7499 2.00000 131 -6.6544 2.00000 132 -6.6490 2.00000 133 -6.6332 2.00000 134 -6.5889 2.00000 135 -6.5642 2.00000 136 -6.5075 2.00000 137 -6.3805 2.00000 138 -6.3642 2.00000 139 -6.3618 2.00000 140 -6.2446 2.00000 141 -6.2293 2.00000 142 -6.2122 2.00000 143 -6.0961 2.00000 144 -6.0869 2.00000 145 -5.9600 2.00000 146 -5.9586 2.00000 147 -5.7649 2.00000 148 -5.7232 2.00000 149 -5.3389 2.00000 150 -5.2968 2.00000 151 -5.1708 2.00000 152 -5.1474 2.00000 153 -4.9357 2.00000 154 -4.8554 2.00000 155 -4.8412 2.00000 156 -4.8372 2.00000 157 -4.7591 2.00000 158 -4.6635 2.00000 159 -4.5884 2.00000 160 -4.5735 2.00000 161 -4.5584 2.00000 162 -4.4797 2.00000 163 -4.4430 2.00000 164 -4.3992 2.00000 165 -4.3390 2.00000 166 -4.3002 2.00000 167 -4.1459 2.00000 168 -4.1332 2.00000 169 -3.8063 2.00000 170 -3.7544 2.00000 171 -3.7409 2.00000 172 -3.6841 2.00000 173 -3.6416 2.00000 174 -3.6020 2.00000 175 -3.5423 2.00000 176 -3.5122 2.00000 177 -3.4667 2.00000 178 -3.4619 2.00000 179 -3.4200 2.00000 180 -3.3642 2.00000 181 -3.2837 2.00000 182 -3.2610 2.00000 183 -3.2534 2.00000 184 -3.2531 2.00000 185 -3.2025 2.00000 186 -3.1871 2.00000 187 -3.1667 2.00000 188 -3.1372 2.00000 189 -3.1367 2.00000 190 -3.1104 2.00000 191 -3.0540 2.00000 192 -3.0003 2.00000 193 -2.9831 2.00000 194 -2.9692 2.00000 195 -2.9173 2.00000 196 -2.8639 2.00000 197 -2.8550 2.00000 198 -2.8352 2.00000 199 -2.8310 2.00000 200 -2.7626 2.00000 201 -2.7559 2.00000 202 -2.6793 2.00000 203 -2.5987 2.00000 204 -2.5818 2.00000 205 -2.5678 2.00000 206 -2.5497 2.00000 207 -2.5322 2.00000 208 -2.5077 2.00000 209 -2.4206 2.00000 210 -2.3996 2.00000 211 -2.3302 2.00000 212 -2.2810 2.00000 213 -2.2707 2.00000 214 -2.2428 2.00000 215 -2.2118 2.00000 216 -2.1964 2.00000 217 -2.1437 2.00000 218 -2.1403 2.00000 219 -2.0673 2.00000 220 -2.0118 2.00000 221 -1.9933 2.00000 222 -1.9675 2.00000 223 -1.9170 2.00000 224 -1.7872 2.00000 225 -1.7792 2.00000 226 -1.7773 2.00000 227 -1.7386 2.00000 228 -1.7086 2.00000 229 -1.5909 2.00000 230 -1.5821 2.00000 231 -1.5408 2.00000 232 -1.5327 2.00000 233 -1.4998 2.00000 234 -1.4918 2.00000 235 -1.3943 2.00000 236 -1.3789 2.00000 237 -1.3099 2.00000 238 -1.2735 2.00000 239 -1.2463 2.00000 240 -1.2061 2.00000 241 -1.2031 2.00000 242 -1.1761 2.00000 243 -1.1704 2.00000 244 -1.1652 2.00000 245 -1.1335 2.00000 246 -1.0843 2.00000 247 -1.0837 2.00000 248 -1.0524 2.00000 249 -1.0406 2.00000 250 -1.0349 2.00000 251 -1.0317 2.00000 252 -0.9723 2.00000 253 -0.9564 2.00000 254 -0.9557 2.00000 255 -0.9421 2.00000 256 -0.9147 2.00000 257 -0.9009 2.00000 258 -0.8814 2.00000 259 -0.8807 2.00000 260 -0.8704 2.00000 261 -0.8458 2.00000 262 -0.8398 2.00000 263 -0.8249 2.00000 264 -0.8185 2.00000 265 -0.8035 2.00000 266 -0.7902 2.00000 267 -0.7477 2.00000 268 -0.7348 2.00000 269 -0.7175 2.00000 270 -0.7112 2.00000 271 -0.6584 2.00000 272 -0.6460 2.00000 273 -0.6451 2.00000 274 -0.6334 2.00000 275 -0.5755 2.00000 276 -0.5579 2.00000 277 -0.5551 2.00000 278 -0.5462 2.00000 279 -0.3619 2.00000 280 -0.3475 2.00000 281 4.6581 0.00000 282 5.7848 0.00000 283 6.0002 0.00000 284 6.3137 0.00000 285 6.4159 0.00000 286 6.5961 0.00000 287 6.6382 0.00000 288 6.7138 0.00000 289 6.8577 0.00000 290 6.9347 0.00000 291 7.0617 0.00000 292 7.1111 0.00000 293 7.1483 0.00000 294 7.2166 0.00000 295 7.2997 0.00000 296 7.3221 0.00000 297 7.3626 0.00000 298 7.4492 0.00000 299 7.5915 0.00000 300 7.6594 0.00000 301 7.6822 0.00000 302 7.6980 0.00000 303 7.7577 0.00000 304 7.7720 0.00000 305 7.7924 0.00000 306 7.8092 0.00000 307 7.8410 0.00000 308 7.9126 0.00000 309 7.9214 0.00000 310 8.0071 0.00000 311 8.0214 0.00000 312 8.0462 0.00000 313 8.0777 0.00000 314 8.1000 0.00000 315 8.1493 0.00000 316 8.1608 0.00000 317 8.1840 0.00000 318 8.1866 0.00000 319 8.2223 0.00000 320 8.2662 0.00000 321 8.2776 0.00000 322 8.2816 0.00000 323 8.3495 0.00000 324 8.4363 0.00000 325 8.4391 0.00000 326 8.4416 0.00000 327 8.4974 0.00000 328 8.5013 0.00000 329 8.5382 0.00000 330 8.6204 0.00000 331 8.6766 0.00000 332 8.6842 0.00000 333 8.6948 0.00000 334 8.7078 0.00000 335 8.7200 0.00000 336 8.7822 0.00000 337 8.8006 0.00000 338 8.8174 0.00000 339 8.9218 0.00000 340 8.9351 0.00000 341 8.9529 0.00000 342 8.9833 0.00000 343 9.0135 0.00000 344 9.0142 0.00000 345 9.0361 0.00000 346 9.0468 0.00000 347 9.1334 0.00000 348 9.1695 0.00000 349 9.1870 0.00000 350 9.2152 0.00000 351 9.2379 0.00000 352 9.2750 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9628 2.00000 2 -27.9628 2.00000 3 -27.6635 2.00000 4 -27.6635 2.00000 5 -27.5488 2.00000 6 -27.5488 2.00000 7 -27.5427 2.00000 8 -27.5427 2.00000 9 -23.4565 2.00000 10 -23.4487 2.00000 11 -23.3905 2.00000 12 -23.3856 2.00000 13 -23.1608 2.00000 14 -23.1543 2.00000 15 -23.0989 2.00000 16 -23.0953 2.00000 17 -19.9562 2.00000 18 -19.9202 2.00000 19 -19.9061 2.00000 20 -19.8682 2.00000 21 -19.7688 2.00000 22 -19.7478 2.00000 23 -19.7332 2.00000 24 -19.7299 2.00000 25 -19.6535 2.00000 26 -19.6385 2.00000 27 -19.6365 2.00000 28 -19.6265 2.00000 29 -19.5641 2.00000 30 -19.5539 2.00000 31 -19.5502 2.00000 32 -19.5424 2.00000 33 -19.5308 2.00000 34 -19.5279 2.00000 35 -19.4810 2.00000 36 -19.4806 2.00000 37 -19.2898 2.00000 38 -19.2595 2.00000 39 -19.2143 2.00000 40 -19.2069 2.00000 41 -19.2006 2.00000 42 -19.1887 2.00000 43 -19.1806 2.00000 44 -19.1749 2.00000 45 -19.1666 2.00000 46 -19.1641 2.00000 47 -19.1056 2.00000 48 -19.0863 2.00000 49 -19.0792 2.00000 50 -19.0518 2.00000 51 -18.9919 2.00000 52 -18.9561 2.00000 53 -18.9556 2.00000 54 -18.9518 2.00000 55 -18.9215 2.00000 56 -18.9039 2.00000 57 -18.9013 2.00000 58 -18.8991 2.00000 59 -18.8357 2.00000 60 -18.8150 2.00000 61 -18.7791 2.00000 62 -18.7564 2.00000 63 -13.4185 2.00000 64 -13.4185 2.00000 65 -12.8399 2.00000 66 -12.8393 2.00000 67 -12.7965 2.00000 68 -12.7960 2.00000 69 -12.7009 2.00000 70 -12.7004 2.00000 71 -11.4784 2.00000 72 -11.4780 2.00000 73 -11.4676 2.00000 74 -11.4667 2.00000 75 -11.4374 2.00000 76 -11.4372 2.00000 77 -11.1981 2.00000 78 -11.1979 2.00000 79 -11.1730 2.00000 80 -11.1727 2.00000 81 -11.1608 2.00000 82 -11.1604 2.00000 83 -11.1276 2.00000 84 -11.1276 2.00000 85 -11.0983 2.00000 86 -11.0983 2.00000 87 -11.0668 2.00000 88 -11.0668 2.00000 89 -11.0458 2.00000 90 -11.0454 2.00000 91 -11.0406 2.00000 92 -11.0404 2.00000 93 -11.0272 2.00000 94 -11.0272 2.00000 95 -9.4479 2.00000 96 -9.3117 2.00000 97 -9.2419 2.00000 98 -9.1157 2.00000 99 -9.0108 2.00000 100 -8.8844 2.00000 101 -8.7895 2.00000 102 -8.6779 2.00000 103 -8.0010 2.00000 104 -7.8710 2.00000 105 -7.8282 2.00000 106 -7.6816 2.00000 107 -7.6658 2.00000 108 -7.6479 2.00000 109 -7.6248 2.00000 110 -7.6242 2.00000 111 -7.5521 2.00000 112 -7.5475 2.00000 113 -7.4512 2.00000 114 -7.4258 2.00000 115 -7.4131 2.00000 116 -7.4094 2.00000 117 -7.3835 2.00000 118 -7.3759 2.00000 119 -7.2977 2.00000 120 -7.2914 2.00000 121 -7.2593 2.00000 122 -7.2181 2.00000 123 -7.1506 2.00000 124 -7.0747 2.00000 125 -7.0115 2.00000 126 -7.0089 2.00000 127 -6.9681 2.00000 128 -6.9227 2.00000 129 -6.7377 2.00000 130 -6.7156 2.00000 131 -6.6905 2.00000 132 -6.6513 2.00000 133 -6.5996 2.00000 134 -6.5826 2.00000 135 -6.5466 2.00000 136 -6.5069 2.00000 137 -6.4235 2.00000 138 -6.3741 2.00000 139 -6.3348 2.00000 140 -6.2501 2.00000 141 -6.2308 2.00000 142 -6.2128 2.00000 143 -6.0912 2.00000 144 -6.0891 2.00000 145 -5.9666 2.00000 146 -5.9499 2.00000 147 -5.7554 2.00000 148 -5.7330 2.00000 149 -5.3267 2.00000 150 -5.3043 2.00000 151 -5.1935 2.00000 152 -5.1431 2.00000 153 -4.9044 2.00000 154 -4.8911 2.00000 155 -4.8362 2.00000 156 -4.7778 2.00000 157 -4.7535 2.00000 158 -4.7151 2.00000 159 -4.5828 2.00000 160 -4.5709 2.00000 161 -4.5226 2.00000 162 -4.5041 2.00000 163 -4.4297 2.00000 164 -4.4177 2.00000 165 -4.3275 2.00000 166 -4.3270 2.00000 167 -4.1549 2.00000 168 -4.1286 2.00000 169 -3.8176 2.00000 170 -3.7696 2.00000 171 -3.7177 2.00000 172 -3.6828 2.00000 173 -3.6312 2.00000 174 -3.5994 2.00000 175 -3.5699 2.00000 176 -3.5192 2.00000 177 -3.4812 2.00000 178 -3.4560 2.00000 179 -3.4052 2.00000 180 -3.3864 2.00000 181 -3.2689 2.00000 182 -3.2681 2.00000 183 -3.2406 2.00000 184 -3.2304 2.00000 185 -3.1861 2.00000 186 -3.1748 2.00000 187 -3.1720 2.00000 188 -3.1643 2.00000 189 -3.1308 2.00000 190 -3.1086 2.00000 191 -3.0579 2.00000 192 -2.9840 2.00000 193 -2.9825 2.00000 194 -2.9495 2.00000 195 -2.9252 2.00000 196 -2.9089 2.00000 197 -2.8794 2.00000 198 -2.8429 2.00000 199 -2.8162 2.00000 200 -2.7527 2.00000 201 -2.7057 2.00000 202 -2.6971 2.00000 203 -2.5948 2.00000 204 -2.5746 2.00000 205 -2.5606 2.00000 206 -2.5568 2.00000 207 -2.5255 2.00000 208 -2.5111 2.00000 209 -2.4322 2.00000 210 -2.3964 2.00000 211 -2.3129 2.00000 212 -2.3119 2.00000 213 -2.2400 2.00000 214 -2.2396 2.00000 215 -2.2097 2.00000 216 -2.1930 2.00000 217 -2.1529 2.00000 218 -2.1279 2.00000 219 -2.1202 2.00000 220 -2.0080 2.00000 221 -1.9927 2.00000 222 -1.9596 2.00000 223 -1.9014 2.00000 224 -1.7895 2.00000 225 -1.7887 2.00000 226 -1.7791 2.00000 227 -1.7331 2.00000 228 -1.7229 2.00000 229 -1.5858 2.00000 230 -1.5842 2.00000 231 -1.5310 2.00000 232 -1.5275 2.00000 233 -1.5102 2.00000 234 -1.4609 2.00000 235 -1.3981 2.00000 236 -1.3874 2.00000 237 -1.3157 2.00000 238 -1.2667 2.00000 239 -1.2617 2.00000 240 -1.2011 2.00000 241 -1.1975 2.00000 242 -1.1767 2.00000 243 -1.1686 2.00000 244 -1.1484 2.00000 245 -1.1308 2.00000 246 -1.1013 2.00000 247 -1.0954 2.00000 248 -1.0790 2.00000 249 -1.0333 2.00000 250 -1.0145 2.00000 251 -1.0060 2.00000 252 -0.9936 2.00000 253 -0.9841 2.00000 254 -0.9641 2.00000 255 -0.9254 2.00000 256 -0.9214 2.00000 257 -0.9060 2.00000 258 -0.8921 2.00000 259 -0.8786 2.00000 260 -0.8580 2.00000 261 -0.8518 2.00000 262 -0.8281 2.00000 263 -0.8089 2.00000 264 -0.7865 2.00000 265 -0.7820 2.00000 266 -0.7746 2.00000 267 -0.7724 2.00000 268 -0.7611 2.00000 269 -0.7212 2.00000 270 -0.7200 2.00000 271 -0.6858 2.00000 272 -0.6523 2.00000 273 -0.6506 2.00000 274 -0.6234 2.00000 275 -0.5793 2.00000 276 -0.5692 2.00000 277 -0.5604 2.00000 278 -0.4989 2.00000 279 -0.3698 2.00000 280 -0.3591 2.00000 281 5.0196 0.00000 282 5.1687 0.00000 283 6.0994 0.00000 284 6.1985 0.00000 285 6.4408 0.00000 286 6.6276 0.00000 287 6.6460 0.00000 288 6.7627 0.00000 289 6.9147 0.00000 290 7.0152 0.00000 291 7.1105 0.00000 292 7.2003 0.00000 293 7.2593 0.00000 294 7.2989 0.00000 295 7.3161 0.00000 296 7.3471 0.00000 297 7.3905 0.00000 298 7.5135 0.00000 299 7.5604 0.00000 300 7.5700 0.00000 301 7.6419 0.00000 302 7.6440 0.00000 303 7.7141 0.00000 304 7.7527 0.00000 305 7.7879 0.00000 306 7.7949 0.00000 307 7.8837 0.00000 308 7.9195 0.00000 309 7.9290 0.00000 310 7.9480 0.00000 311 7.9760 0.00000 312 8.0186 0.00000 313 8.0567 0.00000 314 8.0583 0.00000 315 8.0880 0.00000 316 8.1134 0.00000 317 8.1530 0.00000 318 8.2101 0.00000 319 8.2189 0.00000 320 8.2621 0.00000 321 8.3272 0.00000 322 8.3377 0.00000 323 8.3655 0.00000 324 8.4165 0.00000 325 8.4423 0.00000 326 8.4744 0.00000 327 8.4953 0.00000 328 8.5088 0.00000 329 8.5491 0.00000 330 8.5562 0.00000 331 8.5633 0.00000 332 8.6510 0.00000 333 8.6606 0.00000 334 8.7121 0.00000 335 8.7389 0.00000 336 8.7953 0.00000 337 8.8031 0.00000 338 8.8558 0.00000 339 8.8676 0.00000 340 8.9380 0.00000 341 8.9517 0.00000 342 8.9959 0.00000 343 9.0033 0.00000 344 9.0290 0.00000 345 9.0333 0.00000 346 9.0537 0.00000 347 9.1402 0.00000 348 9.1713 0.00000 349 9.1962 0.00000 350 9.2180 0.00000 351 9.2364 0.00000 352 9.2518 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9628 2.00000 2 -27.9628 2.00000 3 -27.6635 2.00000 4 -27.6635 2.00000 5 -27.5488 2.00000 6 -27.5487 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4557 2.00000 10 -23.4495 2.00000 11 -23.3914 2.00000 12 -23.3848 2.00000 13 -23.1614 2.00000 14 -23.1538 2.00000 15 -23.0984 2.00000 16 -23.0959 2.00000 17 -19.9567 2.00000 18 -19.9196 2.00000 19 -19.9063 2.00000 20 -19.8677 2.00000 21 -19.7658 2.00000 22 -19.7483 2.00000 23 -19.7341 2.00000 24 -19.7322 2.00000 25 -19.6543 2.00000 26 -19.6393 2.00000 27 -19.6372 2.00000 28 -19.6257 2.00000 29 -19.5645 2.00000 30 -19.5525 2.00000 31 -19.5516 2.00000 32 -19.5385 2.00000 33 -19.5329 2.00000 34 -19.5285 2.00000 35 -19.4809 2.00000 36 -19.4807 2.00000 37 -19.2863 2.00000 38 -19.2616 2.00000 39 -19.2202 2.00000 40 -19.2046 2.00000 41 -19.2019 2.00000 42 -19.1894 2.00000 43 -19.1813 2.00000 44 -19.1756 2.00000 45 -19.1663 2.00000 46 -19.1629 2.00000 47 -19.0948 2.00000 48 -19.0898 2.00000 49 -19.0744 2.00000 50 -19.0602 2.00000 51 -18.9928 2.00000 52 -18.9560 2.00000 53 -18.9550 2.00000 54 -18.9522 2.00000 55 -18.9222 2.00000 56 -18.9030 2.00000 57 -18.9019 2.00000 58 -18.8985 2.00000 59 -18.8354 2.00000 60 -18.8152 2.00000 61 -18.7794 2.00000 62 -18.7563 2.00000 63 -13.4193 2.00000 64 -13.4177 2.00000 65 -12.8427 2.00000 66 -12.8364 2.00000 67 -12.7977 2.00000 68 -12.7945 2.00000 69 -12.7025 2.00000 70 -12.6988 2.00000 71 -11.4788 2.00000 72 -11.4778 2.00000 73 -11.4675 2.00000 74 -11.4669 2.00000 75 -11.4374 2.00000 76 -11.4371 2.00000 77 -11.1995 2.00000 78 -11.1962 2.00000 79 -11.1733 2.00000 80 -11.1701 2.00000 81 -11.1633 2.00000 82 -11.1610 2.00000 83 -11.1316 2.00000 84 -11.1225 2.00000 85 -11.1011 2.00000 86 -11.0970 2.00000 87 -11.0687 2.00000 88 -11.0650 2.00000 89 -11.0484 2.00000 90 -11.0420 2.00000 91 -11.0408 2.00000 92 -11.0405 2.00000 93 -11.0283 2.00000 94 -11.0263 2.00000 95 -9.4584 2.00000 96 -9.2781 2.00000 97 -9.2473 2.00000 98 -9.0973 2.00000 99 -9.0460 2.00000 100 -8.8676 2.00000 101 -8.8563 2.00000 102 -8.6225 2.00000 103 -8.0049 2.00000 104 -7.8571 2.00000 105 -7.8339 2.00000 106 -7.7030 2.00000 107 -7.6756 2.00000 108 -7.6449 2.00000 109 -7.6298 2.00000 110 -7.6139 2.00000 111 -7.5962 2.00000 112 -7.4647 2.00000 113 -7.4531 2.00000 114 -7.4341 2.00000 115 -7.4337 2.00000 116 -7.4102 2.00000 117 -7.3755 2.00000 118 -7.3476 2.00000 119 -7.2929 2.00000 120 -7.2757 2.00000 121 -7.2591 2.00000 122 -7.2559 2.00000 123 -7.1931 2.00000 124 -7.0751 2.00000 125 -7.0110 2.00000 126 -6.9740 2.00000 127 -6.9686 2.00000 128 -6.8803 2.00000 129 -6.8115 2.00000 130 -6.7590 2.00000 131 -6.6453 2.00000 132 -6.6303 2.00000 133 -6.6072 2.00000 134 -6.5649 2.00000 135 -6.5355 2.00000 136 -6.5198 2.00000 137 -6.4287 2.00000 138 -6.3729 2.00000 139 -6.3506 2.00000 140 -6.2417 2.00000 141 -6.2297 2.00000 142 -6.2060 2.00000 143 -6.1008 2.00000 144 -6.0831 2.00000 145 -5.9765 2.00000 146 -5.9373 2.00000 147 -5.7463 2.00000 148 -5.7433 2.00000 149 -5.3523 2.00000 150 -5.2555 2.00000 151 -5.2193 2.00000 152 -5.1387 2.00000 153 -4.9308 2.00000 154 -4.8894 2.00000 155 -4.7976 2.00000 156 -4.7742 2.00000 157 -4.7717 2.00000 158 -4.6712 2.00000 159 -4.6404 2.00000 160 -4.5617 2.00000 161 -4.5011 2.00000 162 -4.4980 2.00000 163 -4.4884 2.00000 164 -4.3667 2.00000 165 -4.3434 2.00000 166 -4.3337 2.00000 167 -4.1610 2.00000 168 -4.1232 2.00000 169 -3.8330 2.00000 170 -3.7434 2.00000 171 -3.7416 2.00000 172 -3.6781 2.00000 173 -3.6277 2.00000 174 -3.6248 2.00000 175 -3.5182 2.00000 176 -3.5131 2.00000 177 -3.5128 2.00000 178 -3.4169 2.00000 179 -3.4165 2.00000 180 -3.4065 2.00000 181 -3.3015 2.00000 182 -3.2722 2.00000 183 -3.2355 2.00000 184 -3.2333 2.00000 185 -3.2003 2.00000 186 -3.1717 2.00000 187 -3.1553 2.00000 188 -3.1490 2.00000 189 -3.1109 2.00000 190 -3.1080 2.00000 191 -3.0630 2.00000 192 -3.0096 2.00000 193 -2.9960 2.00000 194 -2.9422 2.00000 195 -2.9096 2.00000 196 -2.8914 2.00000 197 -2.8852 2.00000 198 -2.8335 2.00000 199 -2.7922 2.00000 200 -2.7543 2.00000 201 -2.7219 2.00000 202 -2.6702 2.00000 203 -2.5919 2.00000 204 -2.5888 2.00000 205 -2.5683 2.00000 206 -2.5537 2.00000 207 -2.5479 2.00000 208 -2.4947 2.00000 209 -2.4430 2.00000 210 -2.3943 2.00000 211 -2.3346 2.00000 212 -2.2831 2.00000 213 -2.2446 2.00000 214 -2.2311 2.00000 215 -2.2051 2.00000 216 -2.1967 2.00000 217 -2.1858 2.00000 218 -2.1239 2.00000 219 -2.0551 2.00000 220 -2.0224 2.00000 221 -1.9900 2.00000 222 -1.9700 2.00000 223 -1.9205 2.00000 224 -1.7991 2.00000 225 -1.7813 2.00000 226 -1.7767 2.00000 227 -1.7699 2.00000 228 -1.7099 2.00000 229 -1.5895 2.00000 230 -1.5706 2.00000 231 -1.5313 2.00000 232 -1.5170 2.00000 233 -1.5160 2.00000 234 -1.4555 2.00000 235 -1.3994 2.00000 236 -1.3820 2.00000 237 -1.3206 2.00000 238 -1.2605 2.00000 239 -1.2602 2.00000 240 -1.2360 2.00000 241 -1.2098 2.00000 242 -1.1834 2.00000 243 -1.1602 2.00000 244 -1.1568 2.00000 245 -1.1138 2.00000 246 -1.1122 2.00000 247 -1.0615 2.00000 248 -1.0591 2.00000 249 -1.0458 2.00000 250 -1.0355 2.00000 251 -1.0052 2.00000 252 -0.9907 2.00000 253 -0.9779 2.00000 254 -0.9431 2.00000 255 -0.9396 2.00000 256 -0.9064 2.00000 257 -0.9027 2.00000 258 -0.8886 2.00000 259 -0.8844 2.00000 260 -0.8765 2.00000 261 -0.8602 2.00000 262 -0.8466 2.00000 263 -0.8206 2.00000 264 -0.8009 2.00000 265 -0.7865 2.00000 266 -0.7707 2.00000 267 -0.7589 2.00000 268 -0.7304 2.00000 269 -0.7146 2.00000 270 -0.7029 2.00000 271 -0.6844 2.00000 272 -0.6690 2.00000 273 -0.6563 2.00000 274 -0.6224 2.00000 275 -0.5914 2.00000 276 -0.5692 2.00000 277 -0.5626 2.00000 278 -0.5008 2.00000 279 -0.3657 2.00000 280 -0.3525 2.00000 281 5.2100 0.00000 282 5.3942 0.00000 283 5.4287 0.00000 284 5.9918 0.00000 285 6.5692 0.00000 286 6.6460 0.00000 287 6.8710 0.00000 288 6.9244 0.00000 289 6.9731 0.00000 290 7.0871 0.00000 291 7.1278 0.00000 292 7.1401 0.00000 293 7.2829 0.00000 294 7.3504 0.00000 295 7.3554 0.00000 296 7.3738 0.00000 297 7.3908 0.00000 298 7.4313 0.00000 299 7.4489 0.00000 300 7.5429 0.00000 301 7.5940 0.00000 302 7.7224 0.00000 303 7.7565 0.00000 304 7.7808 0.00000 305 7.8055 0.00000 306 7.8487 0.00000 307 7.8651 0.00000 308 7.8964 0.00000 309 7.8991 0.00000 310 7.9657 0.00000 311 7.9990 0.00000 312 8.0063 0.00000 313 8.0369 0.00000 314 8.0578 0.00000 315 8.0857 0.00000 316 8.1035 0.00000 317 8.1470 0.00000 318 8.1585 0.00000 319 8.1737 0.00000 320 8.2553 0.00000 321 8.2599 0.00000 322 8.2906 0.00000 323 8.3988 0.00000 324 8.4197 0.00000 325 8.4361 0.00000 326 8.4778 0.00000 327 8.5073 0.00000 328 8.5259 0.00000 329 8.5474 0.00000 330 8.5827 0.00000 331 8.6440 0.00000 332 8.6935 0.00000 333 8.7212 0.00000 334 8.7346 0.00000 335 8.7534 0.00000 336 8.7622 0.00000 337 8.7925 0.00000 338 8.8008 0.00000 339 8.8132 0.00000 340 8.8572 0.00000 341 8.8957 0.00000 342 8.9343 0.00000 343 8.9397 0.00000 344 9.0267 0.00000 345 9.0506 0.00000 346 9.0642 0.00000 347 9.0772 0.00000 348 9.1274 0.00000 349 9.1619 0.00000 350 9.1890 0.00000 351 9.2397 0.00000 352 9.2434 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9628 2.00000 2 -27.9628 2.00000 3 -27.6635 2.00000 4 -27.6635 2.00000 5 -27.5488 2.00000 6 -27.5487 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4569 2.00000 10 -23.4475 2.00000 11 -23.3894 2.00000 12 -23.3863 2.00000 13 -23.1607 2.00000 14 -23.1552 2.00000 15 -23.0996 2.00000 16 -23.0949 2.00000 17 -19.9658 2.00000 18 -19.9323 2.00000 19 -19.8981 2.00000 20 -19.8550 2.00000 21 -19.7636 2.00000 22 -19.7593 2.00000 23 -19.7267 2.00000 24 -19.7261 2.00000 25 -19.6530 2.00000 26 -19.6337 2.00000 27 -19.6323 2.00000 28 -19.6323 2.00000 29 -19.5789 2.00000 30 -19.5705 2.00000 31 -19.5415 2.00000 32 -19.5348 2.00000 33 -19.5338 2.00000 34 -19.5100 2.00000 35 -19.4846 2.00000 36 -19.4788 2.00000 37 -19.2877 2.00000 38 -19.2561 2.00000 39 -19.2116 2.00000 40 -19.2096 2.00000 41 -19.1961 2.00000 42 -19.1875 2.00000 43 -19.1784 2.00000 44 -19.1715 2.00000 45 -19.1669 2.00000 46 -19.1611 2.00000 47 -19.1070 2.00000 48 -19.0966 2.00000 49 -19.0818 2.00000 50 -19.0511 2.00000 51 -18.9904 2.00000 52 -18.9588 2.00000 53 -18.9559 2.00000 54 -18.9547 2.00000 55 -18.9213 2.00000 56 -18.9059 2.00000 57 -18.9045 2.00000 58 -18.9001 2.00000 59 -18.8353 2.00000 60 -18.8137 2.00000 61 -18.7787 2.00000 62 -18.7565 2.00000 63 -13.4217 2.00000 64 -13.4212 2.00000 65 -12.8441 2.00000 66 -12.8383 2.00000 67 -12.7886 2.00000 68 -12.7870 2.00000 69 -12.7028 2.00000 70 -12.6981 2.00000 71 -11.4793 2.00000 72 -11.4787 2.00000 73 -11.4684 2.00000 74 -11.4664 2.00000 75 -11.4414 2.00000 76 -11.4408 2.00000 77 -11.1992 2.00000 78 -11.1958 2.00000 79 -11.1743 2.00000 80 -11.1695 2.00000 81 -11.1619 2.00000 82 -11.1615 2.00000 83 -11.1327 2.00000 84 -11.1236 2.00000 85 -11.1014 2.00000 86 -11.0958 2.00000 87 -11.0686 2.00000 88 -11.0648 2.00000 89 -11.0471 2.00000 90 -11.0427 2.00000 91 -11.0417 2.00000 92 -11.0410 2.00000 93 -11.0287 2.00000 94 -11.0256 2.00000 95 -9.4162 2.00000 96 -9.2253 2.00000 97 -9.2122 2.00000 98 -9.1076 2.00000 99 -9.0280 2.00000 100 -8.9047 2.00000 101 -8.8929 2.00000 102 -8.7346 2.00000 103 -7.9694 2.00000 104 -7.8958 2.00000 105 -7.8893 2.00000 106 -7.6820 2.00000 107 -7.6804 2.00000 108 -7.6675 2.00000 109 -7.6230 2.00000 110 -7.5951 2.00000 111 -7.5791 2.00000 112 -7.4987 2.00000 113 -7.4785 2.00000 114 -7.4554 2.00000 115 -7.4298 2.00000 116 -7.4072 2.00000 117 -7.3694 2.00000 118 -7.3371 2.00000 119 -7.3129 2.00000 120 -7.2885 2.00000 121 -7.2588 2.00000 122 -7.1735 2.00000 123 -7.1713 2.00000 124 -7.0945 2.00000 125 -7.0450 2.00000 126 -6.9323 2.00000 127 -6.9027 2.00000 128 -6.8884 2.00000 129 -6.7538 2.00000 130 -6.7258 2.00000 131 -6.7020 2.00000 132 -6.6506 2.00000 133 -6.5793 2.00000 134 -6.5728 2.00000 135 -6.5438 2.00000 136 -6.5049 2.00000 137 -6.3891 2.00000 138 -6.3474 2.00000 139 -6.3055 2.00000 140 -6.2845 2.00000 141 -6.2739 2.00000 142 -6.1672 2.00000 143 -6.1463 2.00000 144 -6.1378 2.00000 145 -5.9650 2.00000 146 -5.9484 2.00000 147 -5.7581 2.00000 148 -5.7205 2.00000 149 -5.3473 2.00000 150 -5.2686 2.00000 151 -5.1515 2.00000 152 -5.1272 2.00000 153 -4.9699 2.00000 154 -4.8764 2.00000 155 -4.8137 2.00000 156 -4.8035 2.00000 157 -4.7745 2.00000 158 -4.6532 2.00000 159 -4.6165 2.00000 160 -4.5798 2.00000 161 -4.5495 2.00000 162 -4.5226 2.00000 163 -4.4529 2.00000 164 -4.3611 2.00000 165 -4.3185 2.00000 166 -4.2853 2.00000 167 -4.2293 2.00000 168 -4.2077 2.00000 169 -3.8118 2.00000 170 -3.7913 2.00000 171 -3.7691 2.00000 172 -3.6381 2.00000 173 -3.6046 2.00000 174 -3.5661 2.00000 175 -3.4854 2.00000 176 -3.4503 2.00000 177 -3.4195 2.00000 178 -3.3569 2.00000 179 -3.3563 2.00000 180 -3.3268 2.00000 181 -3.3209 2.00000 182 -3.2544 2.00000 183 -3.2184 2.00000 184 -3.2123 2.00000 185 -3.1847 2.00000 186 -3.1790 2.00000 187 -3.1656 2.00000 188 -3.1506 2.00000 189 -3.1193 2.00000 190 -3.1054 2.00000 191 -3.0794 2.00000 192 -3.0713 2.00000 193 -3.0263 2.00000 194 -2.9816 2.00000 195 -2.9526 2.00000 196 -2.9207 2.00000 197 -2.9170 2.00000 198 -2.8720 2.00000 199 -2.8101 2.00000 200 -2.7880 2.00000 201 -2.7341 2.00000 202 -2.6616 2.00000 203 -2.6393 2.00000 204 -2.6240 2.00000 205 -2.6217 2.00000 206 -2.6050 2.00000 207 -2.5507 2.00000 208 -2.5349 2.00000 209 -2.4163 2.00000 210 -2.4059 2.00000 211 -2.3186 2.00000 212 -2.2778 2.00000 213 -2.2484 2.00000 214 -2.2324 2.00000 215 -2.1980 2.00000 216 -2.1965 2.00000 217 -2.1431 2.00000 218 -2.0361 2.00000 219 -2.0214 2.00000 220 -1.9966 2.00000 221 -1.9663 2.00000 222 -1.9589 2.00000 223 -1.8881 2.00000 224 -1.8044 2.00000 225 -1.7718 2.00000 226 -1.7691 2.00000 227 -1.7446 2.00000 228 -1.7435 2.00000 229 -1.5614 2.00000 230 -1.5591 2.00000 231 -1.5313 2.00000 232 -1.5281 2.00000 233 -1.5130 2.00000 234 -1.4751 2.00000 235 -1.4206 2.00000 236 -1.3994 2.00000 237 -1.3111 2.00000 238 -1.2945 2.00000 239 -1.2611 2.00000 240 -1.2054 2.00000 241 -1.1847 2.00000 242 -1.1660 2.00000 243 -1.1619 2.00000 244 -1.1579 2.00000 245 -1.1376 2.00000 246 -1.1030 2.00000 247 -1.0707 2.00000 248 -1.0470 2.00000 249 -1.0398 2.00000 250 -1.0390 2.00000 251 -0.9959 2.00000 252 -0.9712 2.00000 253 -0.9577 2.00000 254 -0.9541 2.00000 255 -0.9393 2.00000 256 -0.9154 2.00000 257 -0.9069 2.00000 258 -0.9012 2.00000 259 -0.8868 2.00000 260 -0.8760 2.00000 261 -0.8738 2.00000 262 -0.8575 2.00000 263 -0.8371 2.00000 264 -0.8233 2.00000 265 -0.8054 2.00000 266 -0.7867 2.00000 267 -0.7539 2.00000 268 -0.7536 2.00000 269 -0.7329 2.00000 270 -0.7214 2.00000 271 -0.7126 2.00000 272 -0.6564 2.00000 273 -0.6551 2.00000 274 -0.6421 2.00000 275 -0.5757 2.00000 276 -0.5755 2.00000 277 -0.5511 2.00000 278 -0.5508 2.00000 279 -0.3654 2.00000 280 -0.3393 2.00000 281 5.2451 0.00000 282 5.4448 0.00000 283 6.2243 0.00000 284 6.2422 0.00000 285 6.3395 0.00000 286 6.4342 0.00000 287 6.6099 0.00000 288 6.7840 0.00000 289 6.8045 0.00000 290 6.8724 0.00000 291 7.0167 0.00000 292 7.0700 0.00000 293 7.1145 0.00000 294 7.1445 0.00000 295 7.2772 0.00000 296 7.3162 0.00000 297 7.3180 0.00000 298 7.3366 0.00000 299 7.3804 0.00000 300 7.6093 0.00000 301 7.6179 0.00000 302 7.6220 0.00000 303 7.7223 0.00000 304 7.7761 0.00000 305 7.7799 0.00000 306 7.8320 0.00000 307 7.8812 0.00000 308 7.9477 0.00000 309 7.9594 0.00000 310 8.0422 0.00000 311 8.0559 0.00000 312 8.0599 0.00000 313 8.0654 0.00000 314 8.0906 0.00000 315 8.1153 0.00000 316 8.1915 0.00000 317 8.2316 0.00000 318 8.2402 0.00000 319 8.2638 0.00000 320 8.2989 0.00000 321 8.3396 0.00000 322 8.4004 0.00000 323 8.4223 0.00000 324 8.4395 0.00000 325 8.4812 0.00000 326 8.5024 0.00000 327 8.5450 0.00000 328 8.5839 0.00000 329 8.5922 0.00000 330 8.5967 0.00000 331 8.6017 0.00000 332 8.7617 0.00000 333 8.7852 0.00000 334 8.7863 0.00000 335 8.7925 0.00000 336 8.7992 0.00000 337 8.8422 0.00000 338 8.8809 0.00000 339 8.9057 0.00000 340 8.9070 0.00000 341 8.9185 0.00000 342 8.9625 0.00000 343 8.9793 0.00000 344 8.9814 0.00000 345 9.0832 0.00000 346 9.0933 0.00000 347 9.1092 0.00000 348 9.1169 0.00000 349 9.1342 0.00000 350 9.1399 0.00000 351 9.2472 0.00000 352 9.2739 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9628 2.00000 2 -27.9628 2.00000 3 -27.6635 2.00000 4 -27.6635 2.00000 5 -27.5487 2.00000 6 -27.5487 2.00000 7 -27.5427 2.00000 8 -27.5427 2.00000 9 -23.4562 2.00000 10 -23.4483 2.00000 11 -23.3904 2.00000 12 -23.3854 2.00000 13 -23.1612 2.00000 14 -23.1547 2.00000 15 -23.0991 2.00000 16 -23.0954 2.00000 17 -19.9656 2.00000 18 -19.9327 2.00000 19 -19.8982 2.00000 20 -19.8556 2.00000 21 -19.7608 2.00000 22 -19.7580 2.00000 23 -19.7295 2.00000 24 -19.7280 2.00000 25 -19.6488 2.00000 26 -19.6367 2.00000 27 -19.6361 2.00000 28 -19.6315 2.00000 29 -19.5743 2.00000 30 -19.5735 2.00000 31 -19.5435 2.00000 32 -19.5349 2.00000 33 -19.5301 2.00000 34 -19.5137 2.00000 35 -19.4819 2.00000 36 -19.4797 2.00000 37 -19.2844 2.00000 38 -19.2591 2.00000 39 -19.2144 2.00000 40 -19.2067 2.00000 41 -19.1989 2.00000 42 -19.1881 2.00000 43 -19.1807 2.00000 44 -19.1697 2.00000 45 -19.1683 2.00000 46 -19.1614 2.00000 47 -19.1027 2.00000 48 -19.0859 2.00000 49 -19.0857 2.00000 50 -19.0578 2.00000 51 -18.9918 2.00000 52 -18.9591 2.00000 53 -18.9549 2.00000 54 -18.9548 2.00000 55 -18.9219 2.00000 56 -18.9065 2.00000 57 -18.9039 2.00000 58 -18.8993 2.00000 59 -18.8350 2.00000 60 -18.8141 2.00000 61 -18.7790 2.00000 62 -18.7565 2.00000 63 -13.4216 2.00000 64 -13.4213 2.00000 65 -12.8414 2.00000 66 -12.8412 2.00000 67 -12.7880 2.00000 68 -12.7875 2.00000 69 -12.7004 2.00000 70 -12.7002 2.00000 71 -11.4793 2.00000 72 -11.4789 2.00000 73 -11.4678 2.00000 74 -11.4670 2.00000 75 -11.4412 2.00000 76 -11.4409 2.00000 77 -11.1977 2.00000 78 -11.1977 2.00000 79 -11.1733 2.00000 80 -11.1728 2.00000 81 -11.1608 2.00000 82 -11.1603 2.00000 83 -11.1287 2.00000 84 -11.1287 2.00000 85 -11.0982 2.00000 86 -11.0982 2.00000 87 -11.0666 2.00000 88 -11.0665 2.00000 89 -11.0452 2.00000 90 -11.0450 2.00000 91 -11.0415 2.00000 92 -11.0413 2.00000 93 -11.0270 2.00000 94 -11.0269 2.00000 95 -9.4164 2.00000 96 -9.2245 2.00000 97 -9.2101 2.00000 98 -9.1004 2.00000 99 -9.0308 2.00000 100 -8.9143 2.00000 101 -8.8948 2.00000 102 -8.7299 2.00000 103 -7.9683 2.00000 104 -7.8988 2.00000 105 -7.8871 2.00000 106 -7.6913 2.00000 107 -7.6862 2.00000 108 -7.6393 2.00000 109 -7.6281 2.00000 110 -7.5951 2.00000 111 -7.5695 2.00000 112 -7.5577 2.00000 113 -7.4884 2.00000 114 -7.4270 2.00000 115 -7.4018 2.00000 116 -7.3813 2.00000 117 -7.3685 2.00000 118 -7.3655 2.00000 119 -7.2982 2.00000 120 -7.2836 2.00000 121 -7.2584 2.00000 122 -7.1863 2.00000 123 -7.1780 2.00000 124 -7.0942 2.00000 125 -7.0533 2.00000 126 -6.9261 2.00000 127 -6.8955 2.00000 128 -6.8888 2.00000 129 -6.7575 2.00000 130 -6.7310 2.00000 131 -6.7031 2.00000 132 -6.6775 2.00000 133 -6.5734 2.00000 134 -6.5561 2.00000 135 -6.5368 2.00000 136 -6.5318 2.00000 137 -6.3718 2.00000 138 -6.3113 2.00000 139 -6.3083 2.00000 140 -6.3073 2.00000 141 -6.2706 2.00000 142 -6.1613 2.00000 143 -6.1536 2.00000 144 -6.1466 2.00000 145 -5.9609 2.00000 146 -5.9508 2.00000 147 -5.7473 2.00000 148 -5.7321 2.00000 149 -5.3219 2.00000 150 -5.2790 2.00000 151 -5.1555 2.00000 152 -5.1493 2.00000 153 -4.9256 2.00000 154 -4.9217 2.00000 155 -4.8162 2.00000 156 -4.7776 2.00000 157 -4.7425 2.00000 158 -4.7173 2.00000 159 -4.5809 2.00000 160 -4.5631 2.00000 161 -4.5600 2.00000 162 -4.5342 2.00000 163 -4.4213 2.00000 164 -4.4116 2.00000 165 -4.3174 2.00000 166 -4.2922 2.00000 167 -4.2337 2.00000 168 -4.2027 2.00000 169 -3.8199 2.00000 170 -3.7943 2.00000 171 -3.7583 2.00000 172 -3.6196 2.00000 173 -3.5981 2.00000 174 -3.5886 2.00000 175 -3.4985 2.00000 176 -3.4342 2.00000 177 -3.3942 2.00000 178 -3.3576 2.00000 179 -3.3530 2.00000 180 -3.3497 2.00000 181 -3.3317 2.00000 182 -3.2396 2.00000 183 -3.2281 2.00000 184 -3.2247 2.00000 185 -3.1922 2.00000 186 -3.1760 2.00000 187 -3.1673 2.00000 188 -3.1316 2.00000 189 -3.1165 2.00000 190 -3.0994 2.00000 191 -3.0848 2.00000 192 -3.0509 2.00000 193 -3.0441 2.00000 194 -2.9599 2.00000 195 -2.9430 2.00000 196 -2.9304 2.00000 197 -2.9023 2.00000 198 -2.8588 2.00000 199 -2.7962 2.00000 200 -2.7903 2.00000 201 -2.7343 2.00000 202 -2.7277 2.00000 203 -2.6408 2.00000 204 -2.6364 2.00000 205 -2.6133 2.00000 206 -2.5886 2.00000 207 -2.5530 2.00000 208 -2.5457 2.00000 209 -2.4108 2.00000 210 -2.3787 2.00000 211 -2.3069 2.00000 212 -2.2821 2.00000 213 -2.2532 2.00000 214 -2.2462 2.00000 215 -2.1920 2.00000 216 -2.1751 2.00000 217 -2.1673 2.00000 218 -2.0506 2.00000 219 -2.0357 2.00000 220 -1.9761 2.00000 221 -1.9761 2.00000 222 -1.9469 2.00000 223 -1.8956 2.00000 224 -1.8012 2.00000 225 -1.7804 2.00000 226 -1.7695 2.00000 227 -1.7574 2.00000 228 -1.7488 2.00000 229 -1.5632 2.00000 230 -1.5531 2.00000 231 -1.5376 2.00000 232 -1.5232 2.00000 233 -1.4876 2.00000 234 -1.4760 2.00000 235 -1.4242 2.00000 236 -1.3923 2.00000 237 -1.3157 2.00000 238 -1.3051 2.00000 239 -1.2572 2.00000 240 -1.2038 2.00000 241 -1.1805 2.00000 242 -1.1731 2.00000 243 -1.1608 2.00000 244 -1.1591 2.00000 245 -1.1218 2.00000 246 -1.1143 2.00000 247 -1.0838 2.00000 248 -1.0419 2.00000 249 -1.0339 2.00000 250 -1.0100 2.00000 251 -1.0092 2.00000 252 -0.9889 2.00000 253 -0.9740 2.00000 254 -0.9692 2.00000 255 -0.9540 2.00000 256 -0.9219 2.00000 257 -0.8960 2.00000 258 -0.8855 2.00000 259 -0.8801 2.00000 260 -0.8662 2.00000 261 -0.8589 2.00000 262 -0.8325 2.00000 263 -0.8201 2.00000 264 -0.8085 2.00000 265 -0.8043 2.00000 266 -0.7913 2.00000 267 -0.7784 2.00000 268 -0.7761 2.00000 269 -0.7253 2.00000 270 -0.7178 2.00000 271 -0.7029 2.00000 272 -0.6840 2.00000 273 -0.6506 2.00000 274 -0.6454 2.00000 275 -0.6095 2.00000 276 -0.5764 2.00000 277 -0.5663 2.00000 278 -0.4940 2.00000 279 -0.3656 2.00000 280 -0.3569 2.00000 281 5.4170 0.00000 282 5.6713 0.00000 283 5.8044 0.00000 284 5.8794 0.00000 285 6.4055 0.00000 286 6.4795 0.00000 287 6.6139 0.00000 288 6.7628 0.00000 289 6.7722 0.00000 290 6.9094 0.00000 291 7.0831 0.00000 292 7.0962 0.00000 293 7.1891 0.00000 294 7.2650 0.00000 295 7.3107 0.00000 296 7.3412 0.00000 297 7.3748 0.00000 298 7.4590 0.00000 299 7.5176 0.00000 300 7.5249 0.00000 301 7.5950 0.00000 302 7.6313 0.00000 303 7.6433 0.00000 304 7.7906 0.00000 305 7.8303 0.00000 306 7.8365 0.00000 307 7.9112 0.00000 308 7.9140 0.00000 309 7.9254 0.00000 310 7.9565 0.00000 311 8.0386 0.00000 312 8.0494 0.00000 313 8.0651 0.00000 314 8.1094 0.00000 315 8.1339 0.00000 316 8.1806 0.00000 317 8.2124 0.00000 318 8.2249 0.00000 319 8.2574 0.00000 320 8.2604 0.00000 321 8.3766 0.00000 322 8.3883 0.00000 323 8.4013 0.00000 324 8.4422 0.00000 325 8.4805 0.00000 326 8.4964 0.00000 327 8.5128 0.00000 328 8.5348 0.00000 329 8.5648 0.00000 330 8.5766 0.00000 331 8.6437 0.00000 332 8.6558 0.00000 333 8.6662 0.00000 334 8.7329 0.00000 335 8.7858 0.00000 336 8.8043 0.00000 337 8.8122 0.00000 338 8.8231 0.00000 339 8.8630 0.00000 340 8.9205 0.00000 341 8.9393 0.00000 342 9.0146 0.00000 343 9.0588 0.00000 344 9.0690 0.00000 345 9.1070 0.00000 346 9.1259 0.00000 347 9.1508 0.00000 348 9.1692 0.00000 349 9.1704 0.00000 350 9.1915 0.00000 351 9.2036 0.00000 352 9.2944 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9628 2.00000 2 -27.9628 2.00000 3 -27.6635 2.00000 4 -27.6635 2.00000 5 -27.5488 2.00000 6 -27.5487 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4554 2.00000 10 -23.4491 2.00000 11 -23.3913 2.00000 12 -23.3846 2.00000 13 -23.1618 2.00000 14 -23.1542 2.00000 15 -23.0986 2.00000 16 -23.0960 2.00000 17 -19.9661 2.00000 18 -19.9321 2.00000 19 -19.8987 2.00000 20 -19.8545 2.00000 21 -19.7590 2.00000 22 -19.7577 2.00000 23 -19.7332 2.00000 24 -19.7286 2.00000 25 -19.6438 2.00000 26 -19.6392 2.00000 27 -19.6372 2.00000 28 -19.6311 2.00000 29 -19.5759 2.00000 30 -19.5728 2.00000 31 -19.5453 2.00000 32 -19.5304 2.00000 33 -19.5300 2.00000 34 -19.5179 2.00000 35 -19.4822 2.00000 36 -19.4779 2.00000 37 -19.2807 2.00000 38 -19.2611 2.00000 39 -19.2202 2.00000 40 -19.2019 2.00000 41 -19.2018 2.00000 42 -19.1883 2.00000 43 -19.1824 2.00000 44 -19.1704 2.00000 45 -19.1675 2.00000 46 -19.1619 2.00000 47 -19.0916 2.00000 48 -19.0884 2.00000 49 -19.0837 2.00000 50 -19.0630 2.00000 51 -18.9915 2.00000 52 -18.9592 2.00000 53 -18.9561 2.00000 54 -18.9555 2.00000 55 -18.9225 2.00000 56 -18.9070 2.00000 57 -18.9029 2.00000 58 -18.8987 2.00000 59 -18.8344 2.00000 60 -18.8146 2.00000 61 -18.7792 2.00000 62 -18.7564 2.00000 63 -13.4221 2.00000 64 -13.4209 2.00000 65 -12.8438 2.00000 66 -12.8387 2.00000 67 -12.7892 2.00000 68 -12.7861 2.00000 69 -12.7027 2.00000 70 -12.6979 2.00000 71 -11.4793 2.00000 72 -11.4791 2.00000 73 -11.4692 2.00000 74 -11.4656 2.00000 75 -11.4412 2.00000 76 -11.4410 2.00000 77 -11.1992 2.00000 78 -11.1959 2.00000 79 -11.1739 2.00000 80 -11.1704 2.00000 81 -11.1628 2.00000 82 -11.1610 2.00000 83 -11.1333 2.00000 84 -11.1230 2.00000 85 -11.1009 2.00000 86 -11.0968 2.00000 87 -11.0690 2.00000 88 -11.0642 2.00000 89 -11.0473 2.00000 90 -11.0424 2.00000 91 -11.0423 2.00000 92 -11.0407 2.00000 93 -11.0287 2.00000 94 -11.0254 2.00000 95 -9.4166 2.00000 96 -9.2227 2.00000 97 -9.2078 2.00000 98 -9.0921 2.00000 99 -9.0376 2.00000 100 -8.9163 2.00000 101 -8.9027 2.00000 102 -8.7249 2.00000 103 -7.9701 2.00000 104 -7.8975 2.00000 105 -7.8856 2.00000 106 -7.7024 2.00000 107 -7.6731 2.00000 108 -7.6497 2.00000 109 -7.6276 2.00000 110 -7.6080 2.00000 111 -7.5877 2.00000 112 -7.4978 2.00000 113 -7.4880 2.00000 114 -7.4474 2.00000 115 -7.4235 2.00000 116 -7.3878 2.00000 117 -7.3609 2.00000 118 -7.3154 2.00000 119 -7.3051 2.00000 120 -7.2752 2.00000 121 -7.2706 2.00000 122 -7.2134 2.00000 123 -7.1741 2.00000 124 -7.1062 2.00000 125 -7.0415 2.00000 126 -6.9180 2.00000 127 -6.8903 2.00000 128 -6.8728 2.00000 129 -6.7705 2.00000 130 -6.7622 2.00000 131 -6.6943 2.00000 132 -6.6339 2.00000 133 -6.6148 2.00000 134 -6.6145 2.00000 135 -6.5213 2.00000 136 -6.4962 2.00000 137 -6.3469 2.00000 138 -6.3130 2.00000 139 -6.3095 2.00000 140 -6.3087 2.00000 141 -6.2695 2.00000 142 -6.1862 2.00000 143 -6.1462 2.00000 144 -6.1364 2.00000 145 -5.9756 2.00000 146 -5.9331 2.00000 147 -5.7455 2.00000 148 -5.7398 2.00000 149 -5.3321 2.00000 150 -5.2211 2.00000 151 -5.1977 2.00000 152 -5.1459 2.00000 153 -4.9448 2.00000 154 -4.9137 2.00000 155 -4.8166 2.00000 156 -4.7957 2.00000 157 -4.7631 2.00000 158 -4.6524 2.00000 159 -4.5971 2.00000 160 -4.5546 2.00000 161 -4.5503 2.00000 162 -4.5430 2.00000 163 -4.4605 2.00000 164 -4.3995 2.00000 165 -4.3125 2.00000 166 -4.2999 2.00000 167 -4.2288 2.00000 168 -4.2090 2.00000 169 -3.8123 2.00000 170 -3.7940 2.00000 171 -3.7733 2.00000 172 -3.6234 2.00000 173 -3.6109 2.00000 174 -3.5584 2.00000 175 -3.4790 2.00000 176 -3.4208 2.00000 177 -3.3879 2.00000 178 -3.3831 2.00000 179 -3.3530 2.00000 180 -3.3437 2.00000 181 -3.3167 2.00000 182 -3.2723 2.00000 183 -3.2420 2.00000 184 -3.2133 2.00000 185 -3.1764 2.00000 186 -3.1652 2.00000 187 -3.1614 2.00000 188 -3.1442 2.00000 189 -3.1068 2.00000 190 -3.0957 2.00000 191 -3.0817 2.00000 192 -3.0544 2.00000 193 -3.0339 2.00000 194 -2.9777 2.00000 195 -2.9573 2.00000 196 -2.9561 2.00000 197 -2.9018 2.00000 198 -2.8331 2.00000 199 -2.8114 2.00000 200 -2.7782 2.00000 201 -2.7273 2.00000 202 -2.7115 2.00000 203 -2.6432 2.00000 204 -2.6403 2.00000 205 -2.6179 2.00000 206 -2.5722 2.00000 207 -2.5488 2.00000 208 -2.5390 2.00000 209 -2.4477 2.00000 210 -2.3669 2.00000 211 -2.2918 2.00000 212 -2.2895 2.00000 213 -2.2559 2.00000 214 -2.2473 2.00000 215 -2.1932 2.00000 216 -2.1706 2.00000 217 -2.1658 2.00000 218 -2.0615 2.00000 219 -2.0172 2.00000 220 -1.9900 2.00000 221 -1.9752 2.00000 222 -1.9598 2.00000 223 -1.8983 2.00000 224 -1.7971 2.00000 225 -1.7914 2.00000 226 -1.7738 2.00000 227 -1.7713 2.00000 228 -1.7450 2.00000 229 -1.5565 2.00000 230 -1.5511 2.00000 231 -1.5390 2.00000 232 -1.5207 2.00000 233 -1.4759 2.00000 234 -1.4732 2.00000 235 -1.4157 2.00000 236 -1.3892 2.00000 237 -1.3164 2.00000 238 -1.2938 2.00000 239 -1.2460 2.00000 240 -1.2371 2.00000 241 -1.2025 2.00000 242 -1.1957 2.00000 243 -1.1637 2.00000 244 -1.1556 2.00000 245 -1.1329 2.00000 246 -1.1242 2.00000 247 -1.0618 2.00000 248 -1.0580 2.00000 249 -1.0281 2.00000 250 -1.0063 2.00000 251 -1.0041 2.00000 252 -0.9782 2.00000 253 -0.9514 2.00000 254 -0.9319 2.00000 255 -0.9286 2.00000 256 -0.9142 2.00000 257 -0.9108 2.00000 258 -0.9076 2.00000 259 -0.8847 2.00000 260 -0.8623 2.00000 261 -0.8604 2.00000 262 -0.8452 2.00000 263 -0.8431 2.00000 264 -0.8169 2.00000 265 -0.8108 2.00000 266 -0.7873 2.00000 267 -0.7621 2.00000 268 -0.7473 2.00000 269 -0.7258 2.00000 270 -0.7256 2.00000 271 -0.7053 2.00000 272 -0.6641 2.00000 273 -0.6548 2.00000 274 -0.6495 2.00000 275 -0.6303 2.00000 276 -0.6004 2.00000 277 -0.5567 2.00000 278 -0.4955 2.00000 279 -0.3570 2.00000 280 -0.3545 2.00000 281 5.5092 0.00000 282 5.6945 0.00000 283 5.9426 0.00000 284 5.9966 0.00000 285 6.0618 0.00000 286 6.2118 0.00000 287 6.3854 0.00000 288 6.7007 0.00000 289 6.9922 0.00000 290 7.0157 0.00000 291 7.1768 0.00000 292 7.2132 0.00000 293 7.2335 0.00000 294 7.3037 0.00000 295 7.3336 0.00000 296 7.3812 0.00000 297 7.3926 0.00000 298 7.4063 0.00000 299 7.4560 0.00000 300 7.5805 0.00000 301 7.6041 0.00000 302 7.6667 0.00000 303 7.7633 0.00000 304 7.7799 0.00000 305 7.7847 0.00000 306 7.8521 0.00000 307 7.8840 0.00000 308 7.8952 0.00000 309 7.9363 0.00000 310 7.9981 0.00000 311 8.0083 0.00000 312 8.0744 0.00000 313 8.0805 0.00000 314 8.1276 0.00000 315 8.1395 0.00000 316 8.1455 0.00000 317 8.1719 0.00000 318 8.2454 0.00000 319 8.2470 0.00000 320 8.2696 0.00000 321 8.3070 0.00000 322 8.3396 0.00000 323 8.3860 0.00000 324 8.4078 0.00000 325 8.4153 0.00000 326 8.4527 0.00000 327 8.4746 0.00000 328 8.5614 0.00000 329 8.5759 0.00000 330 8.5843 0.00000 331 8.6191 0.00000 332 8.6492 0.00000 333 8.7200 0.00000 334 8.7592 0.00000 335 8.7933 0.00000 336 8.7992 0.00000 337 8.8089 0.00000 338 8.8667 0.00000 339 8.8743 0.00000 340 8.9069 0.00000 341 8.9165 0.00000 342 8.9361 0.00000 343 8.9477 0.00000 344 9.0684 0.00000 345 9.0788 0.00000 346 9.1394 0.00000 347 9.1892 0.00000 348 9.2279 0.00000 349 9.2458 0.00000 350 9.2577 0.00000 351 9.2747 0.00000 352 9.2810 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.157 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.157 -2.164 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.719 0.000 -0.000 -16.474 0.000 -0.000 -0.001 -0.001 0.000 -16.722 0.001 0.000 -16.477 0.001 -0.001 -0.002 -0.000 0.001 -16.721 -0.000 0.001 -16.476 0.000 0.000 -16.474 0.000 -0.000 -16.224 0.000 -0.000 -0.001 -0.001 0.000 -16.477 0.001 0.000 -16.227 0.001 -0.001 -0.002 -0.000 0.001 -16.476 -0.000 0.001 -16.227 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.026 0.000 0.019 0.027 0.000 0.000 0.001 -0.001 0.001 -0.006 0.226 0.000 0.089 0.017 0.000 -0.076 -0.002 0.000 0.000 0.000 -0.001 -0.001 0.000 0.000 3.433 0.000 0.000 -1.401 0.000 0.000 0.037 0.009 0.000 0.000 0.000 -0.018 0.089 0.000 3.237 0.005 0.000 -1.246 0.006 0.000 0.000 0.034 -0.013 -0.005 -0.026 0.017 0.000 0.005 3.330 0.000 0.006 -1.322 0.000 0.000 -0.018 -0.008 -0.011 0.000 0.000 -1.401 0.000 0.000 1.381 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.019 -0.076 0.000 -1.246 0.006 0.000 1.263 -0.016 0.000 0.000 -0.027 0.014 0.005 0.027 -0.002 0.000 0.006 -1.322 0.000 -0.016 1.324 0.000 0.000 0.014 0.008 0.012 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.005 -0.011 0.000 0.005 0.012 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998573 Edisp (eV): -12.73241 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.03854 1161.03854 1161.03854 Ewald -5452.64772 -8342.17283 -7266.51586 0.00000 -0.00000 389.44637 Hartree 5815.66173 3864.35301 4344.30135 0.00001 0.00000 258.34425 E(xc) -2509.75582 -2514.20843 -2510.81028 0.00014 0.00003 1.25275 Local -8657.86788 -4021.93253 -5368.78045 0.00172 0.00000 -625.14602 n-local -688.29983 -696.82453 -687.90286 -0.01457 -0.00013 -1.92888 augment 157.46580 170.46804 155.89555 -0.00088 -0.00027 -0.56878 Kinetic 10187.62394 10394.14870 10186.60657 0.06338 0.00128 -21.65998 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87402 -14.98288 -13.66303 -0.00000 0.00000 0.37830 ------------------------------------------------------------------------------------- Total -0.65525 -0.11290 0.16954 0.00000 0.00000 0.11802 in kB -0.70590 -0.12163 0.18265 0.00000 0.00000 0.12714 external pressure = -0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.23 direct lattice vectors reciprocal lattice vectors 19.738191479 0.000000000 -0.097536920 0.050686025 -0.062540286 0.004618425 9.869095740 7.994846746 -0.048768460 0.000000000 0.125080571 0.000000000 -0.859136733 0.000000000 9.428803827 0.000524325 0.000000000 0.106105768 length of vectors 19.738432469 12.701141822 9.467864465 0.080633060 0.125080571 0.106107063 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.749E-05 0.476E+02 0.127E+03 0.620E-11 -.481E+02 0.607E+00 0.000E+00 0.515E+00 0.160E-02 -.133E-06 -.226E-02 0.128E+03 -.749E-05 -.476E+02 -.127E+03 -.516E-11 0.481E+02 -.607E+00 0.000E+00 -.515E+00 -.160E-02 0.133E-06 0.226E-02 -.133E+03 0.987E-06 0.584E+02 0.132E+03 -.210E-11 -.585E+02 0.552E+00 0.000E+00 0.105E+00 -.162E-02 0.131E-07 0.130E-02 0.133E+03 -.987E-06 -.584E+02 -.132E+03 0.169E-10 0.585E+02 -.552E+00 0.000E+00 -.105E+00 0.162E-02 -.131E-07 -.130E-02 -.369E+02 -.791E+02 -.638E+02 0.364E+02 0.785E+02 0.644E+02 0.480E+00 0.588E+00 -.457E+00 -.838E-04 0.457E-02 0.187E-03 0.369E+02 -.791E+02 0.638E+02 -.364E+02 0.785E+02 -.644E+02 -.480E+00 0.588E+00 0.457E+00 0.838E-04 0.457E-02 -.187E-03 0.369E+02 0.791E+02 0.638E+02 -.364E+02 -.785E+02 -.644E+02 -.480E+00 -.588E+00 0.457E+00 0.838E-04 -.457E-02 -.187E-03 -.369E+02 0.791E+02 -.638E+02 0.364E+02 -.785E+02 0.644E+02 0.480E+00 -.588E+00 -.457E+00 -.838E-04 -.457E-02 0.187E-03 -.724E-12 -.335E-13 -.218E-11 -.189E-14 0.745E-13 0.827E-13 0.316E-29 0.000E+00 -.252E-28 -.753E-13 -.545E-12 -.660E-12 0.276E-13 0.783E-13 0.157E-13 0.894E-12 0.175E-12 -.107E-11 -.505E-28 0.000E+00 -.202E-27 -.638E-12 -.337E-12 0.117E-11 -.702E-13 -.252E-14 -.202E-13 0.218E-12 0.804E-13 0.203E-12 -.379E-28 0.000E+00 0.000E+00 -.553E-12 -.913E-12 -.782E-12 -.499E-12 -.389E-12 0.185E-11 0.355E-13 -.225E-12 -.565E-13 0.631E-28 0.000E+00 0.000E+00 0.251E-12 0.548E-12 -.125E-11 -.152E+01 0.133E+01 0.156E+01 0.145E+01 -.120E+01 -.192E+01 0.899E-01 -.912E-01 0.400E+00 -.199E-04 -.330E-03 -.715E-03 0.152E+01 0.133E+01 -.156E+01 -.145E+01 -.120E+01 0.192E+01 -.899E-01 -.912E-01 -.400E+00 0.199E-04 -.330E-03 0.715E-03 0.152E+01 -.133E+01 -.156E+01 -.145E+01 0.120E+01 0.192E+01 -.899E-01 0.912E-01 -.400E+00 0.199E-04 0.330E-03 0.715E-03 -.152E+01 -.133E+01 0.156E+01 0.145E+01 0.120E+01 -.192E+01 0.899E-01 0.912E-01 0.400E+00 -.199E-04 0.330E-03 -.715E-03 -.541E+02 -.238E+00 -.291E+01 0.531E+02 -.152E+01 0.362E+01 0.986E+00 0.175E+01 -.721E+00 0.360E-03 -.344E-03 0.357E-02 0.541E+02 -.238E+00 0.291E+01 -.531E+02 -.152E+01 -.362E+01 -.986E+00 0.175E+01 0.721E+00 -.360E-03 -.344E-03 -.357E-02 0.541E+02 0.238E+00 0.291E+01 -.531E+02 0.152E+01 -.362E+01 -.986E+00 -.175E+01 0.721E+00 -.360E-03 0.344E-03 -.357E-02 -.541E+02 0.238E+00 -.291E+01 0.531E+02 0.152E+01 0.362E+01 0.986E+00 -.175E+01 -.721E+00 0.360E-03 0.344E-03 0.357E-02 0.510E+02 0.365E+01 0.111E+02 -.534E+02 -.236E+01 -.111E+02 0.232E+01 -.137E+01 0.108E-01 0.229E-02 -.484E-02 -.192E-02 -.510E+02 0.365E+01 -.111E+02 0.534E+02 -.236E+01 0.111E+02 -.232E+01 -.137E+01 -.108E-01 -.229E-02 -.484E-02 0.192E-02 -.510E+02 -.365E+01 -.111E+02 0.534E+02 0.236E+01 0.111E+02 -.232E+01 0.137E+01 -.108E-01 -.229E-02 0.484E-02 0.192E-02 0.510E+02 -.365E+01 0.111E+02 -.534E+02 0.236E+01 -.111E+02 0.232E+01 0.137E+01 0.108E-01 0.229E-02 0.484E-02 -.192E-02 0.113E+02 -.374E-05 -.530E+02 -.117E+02 -.193E-11 0.533E+02 0.409E+00 0.000E+00 -.249E+00 0.558E-02 0.244E-06 -.286E-02 -.113E+02 0.374E-05 0.530E+02 0.117E+02 0.440E-11 -.533E+02 -.409E+00 0.000E+00 0.249E+00 -.558E-02 -.244E-06 0.286E-02 0.336E+02 0.108E-05 0.727E+02 -.342E+02 -.362E-11 -.731E+02 0.636E+00 -.542E-19 0.535E+00 -.438E-03 0.114E-06 -.629E-02 -.336E+02 -.108E-05 -.727E+02 0.342E+02 0.435E-11 0.731E+02 -.636E+00 0.542E-19 -.535E+00 0.438E-03 -.114E-06 0.629E-02 0.186E+02 -.790E+02 0.294E+02 -.189E+02 0.792E+02 -.298E+02 0.321E+00 -.790E-01 0.278E+00 0.407E-02 0.135E-02 -.119E-02 -.186E+02 -.790E+02 -.294E+02 0.189E+02 0.792E+02 0.298E+02 -.321E+00 -.790E-01 -.278E+00 -.407E-02 0.135E-02 0.119E-02 -.186E+02 0.790E+02 -.294E+02 0.189E+02 -.792E+02 0.298E+02 -.321E+00 0.790E-01 -.278E+00 -.407E-02 -.135E-02 0.119E-02 0.186E+02 0.790E+02 0.294E+02 -.189E+02 -.792E+02 -.298E+02 0.321E+00 0.790E-01 0.278E+00 0.407E-02 -.135E-02 -.119E-02 0.247E+02 -.218E+03 0.977E+02 -.350E+02 0.254E+03 -.117E+03 0.102E+02 -.357E+02 0.195E+02 -.447E-02 0.566E-02 -.384E-03 -.247E+02 -.218E+03 -.977E+02 0.350E+02 0.254E+03 0.117E+03 -.102E+02 -.357E+02 -.195E+02 0.447E-02 0.566E-02 0.384E-03 -.247E+02 0.218E+03 -.977E+02 0.350E+02 -.254E+03 0.117E+03 -.102E+02 0.357E+02 -.195E+02 0.447E-02 -.566E-02 0.384E-03 0.247E+02 0.218E+03 0.977E+02 -.350E+02 -.254E+03 -.117E+03 0.102E+02 0.357E+02 0.195E+02 -.447E-02 -.566E-02 -.384E-03 0.883E+01 0.227E+03 0.112E+03 -.175E+02 -.264E+03 -.133E+03 0.872E+01 0.363E+02 0.217E+02 0.196E-03 -.214E-02 -.745E-03 -.883E+01 0.227E+03 -.112E+03 0.175E+02 -.264E+03 0.133E+03 -.872E+01 0.363E+02 -.217E+02 -.196E-03 -.214E-02 0.745E-03 -.883E+01 -.227E+03 -.112E+03 0.175E+02 0.264E+03 0.133E+03 -.872E+01 -.363E+02 -.217E+02 -.196E-03 0.214E-02 0.745E-03 0.883E+01 -.227E+03 0.112E+03 -.175E+02 0.264E+03 -.133E+03 0.872E+01 -.363E+02 0.217E+02 0.196E-03 0.214E-02 -.745E-03 0.358E+02 0.445E+01 -.233E+03 -.501E+02 -.525E+01 0.274E+03 0.143E+02 0.780E+00 -.415E+02 -.626E-04 0.332E-02 0.147E-02 -.358E+02 0.445E+01 0.233E+03 0.501E+02 -.525E+01 -.274E+03 -.143E+02 0.780E+00 0.415E+02 0.626E-04 0.332E-02 -.147E-02 -.358E+02 -.445E+01 0.233E+03 0.501E+02 0.525E+01 -.274E+03 -.143E+02 -.780E+00 0.415E+02 0.626E-04 -.332E-02 -.147E-02 0.358E+02 -.445E+01 -.233E+03 -.501E+02 0.525E+01 0.274E+03 0.143E+02 -.780E+00 -.415E+02 -.626E-04 -.332E-02 0.147E-02 -.110E+02 -.201E+03 0.107E+03 0.233E+01 0.235E+03 -.125E+03 0.868E+01 -.339E+02 0.179E+02 -.133E-02 0.239E-02 -.511E-02 0.110E+02 -.201E+03 -.107E+03 -.233E+01 0.235E+03 0.125E+03 -.868E+01 -.339E+02 -.179E+02 0.133E-02 0.239E-02 0.511E-02 0.110E+02 0.201E+03 -.107E+03 -.233E+01 -.235E+03 0.125E+03 -.868E+01 0.339E+02 -.179E+02 0.133E-02 -.239E-02 0.511E-02 -.110E+02 0.201E+03 0.107E+03 0.233E+01 -.235E+03 -.125E+03 0.868E+01 0.339E+02 0.179E+02 -.133E-02 -.239E-02 -.511E-02 0.135E+02 0.197E+03 0.106E+03 -.243E+02 -.229E+03 -.124E+03 0.109E+02 0.324E+02 0.172E+02 -.278E-02 -.285E-02 0.418E-02 -.135E+02 0.197E+03 -.106E+03 0.243E+02 -.229E+03 0.124E+03 -.109E+02 0.324E+02 -.172E+02 0.278E-02 -.285E-02 -.418E-02 -.135E+02 -.197E+03 -.106E+03 0.243E+02 0.229E+03 0.124E+03 -.109E+02 -.324E+02 -.172E+02 0.278E-02 0.285E-02 -.418E-02 0.135E+02 -.197E+03 0.106E+03 -.243E+02 0.229E+03 -.124E+03 0.109E+02 -.324E+02 0.172E+02 -.278E-02 0.285E-02 0.418E-02 0.276E+02 -.122E+01 -.223E+03 -.403E+02 0.198E+01 0.262E+03 0.127E+02 -.704E+00 -.392E+02 -.182E-02 -.139E-02 0.193E-02 -.276E+02 -.122E+01 0.223E+03 0.403E+02 0.198E+01 -.262E+03 -.127E+02 -.704E+00 0.392E+02 0.182E-02 -.139E-02 -.193E-02 -.276E+02 0.122E+01 0.223E+03 0.403E+02 -.198E+01 -.262E+03 -.127E+02 0.704E+00 0.392E+02 0.182E-02 0.139E-02 -.193E-02 0.276E+02 0.122E+01 -.223E+03 -.403E+02 -.198E+01 0.262E+03 0.127E+02 0.704E+00 -.392E+02 -.182E-02 0.139E-02 0.193E-02 -.247E+03 -.493E+02 -.110E+02 0.287E+03 0.559E+02 0.150E+02 -.405E+02 -.651E+01 -.396E+01 0.547E-02 -.188E-02 -.171E-02 0.247E+03 -.493E+02 0.110E+02 -.287E+03 0.559E+02 -.150E+02 0.405E+02 -.651E+01 0.396E+01 -.547E-02 -.188E-02 0.171E-02 0.247E+03 0.493E+02 0.110E+02 -.287E+03 -.559E+02 -.150E+02 0.405E+02 0.651E+01 0.396E+01 -.547E-02 0.188E-02 0.171E-02 -.247E+03 0.493E+02 -.110E+02 0.287E+03 -.559E+02 0.150E+02 -.405E+02 0.651E+01 -.396E+01 0.547E-02 0.188E-02 -.171E-02 -.274E+03 0.195E+02 -.125E+01 0.321E+03 -.210E+02 0.184E+01 -.472E+02 0.149E+01 -.598E+00 0.326E-02 0.391E-03 -.138E-02 0.274E+03 0.195E+02 0.125E+01 -.321E+03 -.210E+02 -.184E+01 0.472E+02 0.149E+01 0.598E+00 -.326E-02 0.391E-03 0.138E-02 0.274E+03 -.195E+02 0.125E+01 -.321E+03 0.210E+02 -.184E+01 0.472E+02 -.149E+01 0.598E+00 -.326E-02 -.391E-03 0.138E-02 -.274E+03 -.195E+02 -.125E+01 0.321E+03 0.210E+02 0.184E+01 -.472E+02 -.149E+01 -.598E+00 0.326E-02 -.391E-03 -.138E-02 -.724E+01 -.779E-06 -.117E+03 -.792E+01 0.260E-11 0.856E+02 0.152E+02 0.000E+00 0.320E+02 0.103E-01 -.131E-07 -.435E-02 0.724E+01 0.779E-06 0.117E+03 0.792E+01 -.225E-11 -.856E+02 -.152E+02 0.000E+00 -.320E+02 -.103E-01 0.131E-07 0.435E-02 -.137E+01 0.557E-05 -.103E+03 -.204E+01 0.933E-11 0.699E+02 0.344E+01 -.271E-19 0.332E+02 0.164E-02 -.915E-08 0.164E-02 0.137E+01 -.557E-05 0.103E+03 0.204E+01 -.888E-11 -.699E+02 -.344E+01 0.271E-19 -.332E+02 -.164E-02 0.915E-08 -.164E-02 0.219E+02 0.524E+02 0.834E+00 -.279E+02 -.198E+02 -.100E+02 0.602E+01 -.326E+02 0.919E+01 -.776E-02 -.605E-02 -.756E-02 -.219E+02 0.524E+02 -.834E+00 0.279E+02 -.198E+02 0.100E+02 -.602E+01 -.326E+02 -.919E+01 0.776E-02 -.605E-02 0.756E-02 -.219E+02 -.524E+02 -.834E+00 0.279E+02 0.198E+02 0.100E+02 -.602E+01 0.326E+02 -.919E+01 0.776E-02 0.605E-02 0.756E-02 0.219E+02 -.524E+02 0.834E+00 -.279E+02 0.198E+02 -.100E+02 0.602E+01 0.326E+02 0.919E+01 -.776E-02 0.605E-02 -.756E-02 0.197E+02 -.109E+03 0.140E+03 -.566E+02 0.104E+03 -.156E+03 0.369E+02 0.550E+01 0.158E+02 0.555E-02 0.393E-03 -.127E-01 -.197E+02 -.109E+03 -.140E+03 0.566E+02 0.104E+03 0.156E+03 -.369E+02 0.550E+01 -.158E+02 -.555E-02 0.393E-03 0.127E-01 -.197E+02 0.109E+03 -.140E+03 0.566E+02 -.104E+03 0.156E+03 -.369E+02 -.550E+01 -.158E+02 -.555E-02 -.393E-03 0.127E-01 0.197E+02 0.109E+03 0.140E+03 -.566E+02 -.104E+03 -.156E+03 0.369E+02 -.550E+01 0.158E+02 0.555E-02 -.393E-03 -.127E-01 0.251E+02 0.110E+03 0.956E+02 -.624E+02 -.983E+02 -.964E+02 0.373E+02 -.114E+02 0.743E+00 0.491E-02 -.325E-02 0.777E-02 -.251E+02 0.110E+03 -.956E+02 0.624E+02 -.983E+02 0.964E+02 -.373E+02 -.114E+02 -.743E+00 -.491E-02 -.325E-02 -.777E-02 -.251E+02 -.110E+03 -.956E+02 0.624E+02 0.983E+02 0.964E+02 -.373E+02 0.114E+02 -.743E+00 -.491E-02 0.325E-02 -.777E-02 0.251E+02 -.110E+03 0.956E+02 -.624E+02 0.983E+02 -.964E+02 0.373E+02 0.114E+02 0.743E+00 0.491E-02 0.325E-02 0.777E-02 -.187E+02 0.343E+02 -.282E+02 0.402E+02 -.127E+02 0.410E+02 -.216E+02 -.217E+02 -.128E+02 0.364E-02 0.355E-02 -.453E-02 0.187E+02 0.343E+02 0.282E+02 -.402E+02 -.127E+02 -.410E+02 0.216E+02 -.217E+02 0.128E+02 -.364E-02 0.355E-02 0.453E-02 0.187E+02 -.343E+02 0.282E+02 -.402E+02 0.127E+02 -.410E+02 0.216E+02 0.217E+02 0.128E+02 -.364E-02 -.355E-02 0.453E-02 -.187E+02 -.343E+02 -.282E+02 0.402E+02 0.127E+02 0.410E+02 -.216E+02 0.217E+02 -.128E+02 0.364E-02 -.355E-02 -.453E-02 0.325E+02 0.463E-05 -.499E+02 -.604E+02 0.586E-11 0.271E+02 0.279E+02 -.271E-19 0.228E+02 -.303E-02 -.154E-06 -.965E-03 -.325E+02 -.463E-05 0.499E+02 0.604E+02 -.434E-11 -.271E+02 -.279E+02 0.271E-19 -.228E+02 0.303E-02 0.154E-06 0.965E-03 -.730E+02 -.837E-05 -.336E+02 0.807E+02 0.485E-12 0.349E+02 -.785E+01 0.000E+00 -.117E+01 -.110E-03 0.145E-07 -.531E-03 0.730E+02 0.837E-05 0.336E+02 -.807E+02 -.290E-12 -.349E+02 0.785E+01 0.000E+00 0.117E+01 0.110E-03 -.145E-07 0.531E-03 0.294E+02 -.324E-07 -.928E+02 -.331E+02 0.410E-12 0.100E+03 0.375E+01 -.339E-20 -.754E+01 0.512E-03 0.281E-07 -.303E-03 -.294E+02 0.324E-07 0.928E+02 0.331E+02 -.399E-12 -.100E+03 -.375E+01 0.339E-20 0.754E+01 -.512E-03 -.281E-07 0.303E-03 -.521E+02 -.331E-06 -.388E+02 0.587E+02 0.130E-11 0.417E+02 -.662E+01 0.000E+00 -.295E+01 0.319E-03 -.127E-08 0.279E-03 0.521E+02 0.331E-06 0.388E+02 -.587E+02 -.122E-11 -.417E+02 0.662E+01 0.000E+00 0.295E+01 -.319E-03 0.127E-08 -.279E-03 0.491E+02 0.259E-05 -.874E+02 -.543E+02 0.125E-11 0.940E+02 0.526E+01 -.424E-21 -.655E+01 0.268E-03 0.548E-08 0.184E-03 -.491E+02 -.259E-05 0.874E+02 0.543E+02 -.110E-11 -.940E+02 -.526E+01 0.424E-21 0.655E+01 -.268E-03 -.548E-08 -.184E-03 -.357E+02 0.278E+02 -.483E+02 0.401E+02 -.298E+02 0.535E+02 -.435E+01 0.197E+01 -.518E+01 -.150E-05 -.539E-03 0.389E-03 0.357E+02 0.278E+02 0.483E+02 -.401E+02 -.298E+02 -.535E+02 0.435E+01 0.197E+01 0.518E+01 0.148E-05 -.539E-03 -.389E-03 0.357E+02 -.278E+02 0.483E+02 -.401E+02 0.298E+02 -.535E+02 0.435E+01 -.197E+01 0.518E+01 0.150E-05 0.539E-03 -.389E-03 -.357E+02 -.278E+02 -.483E+02 0.401E+02 0.298E+02 0.535E+02 -.435E+01 -.197E+01 -.518E+01 -.148E-05 0.539E-03 0.389E-03 0.382E+02 0.658E+02 0.219E+02 -.422E+02 -.719E+02 -.239E+02 0.394E+01 0.614E+01 0.209E+01 0.262E-03 0.202E-03 -.463E-04 -.382E+02 0.658E+02 -.219E+02 0.422E+02 -.719E+02 0.239E+02 -.394E+01 0.614E+01 -.209E+01 -.262E-03 0.202E-03 0.464E-04 -.382E+02 -.658E+02 -.219E+02 0.422E+02 0.719E+02 0.239E+02 -.394E+01 -.614E+01 -.209E+01 -.262E-03 -.202E-03 0.463E-04 0.382E+02 -.658E+02 0.219E+02 -.422E+02 0.719E+02 -.239E+02 0.394E+01 -.614E+01 0.209E+01 0.262E-03 -.202E-03 -.464E-04 -.615E+02 -.170E+02 0.484E+02 0.684E+02 0.164E+02 -.524E+02 -.682E+01 0.655E+00 0.403E+01 0.378E-04 0.149E-03 -.391E-03 0.615E+02 -.170E+02 -.484E+02 -.684E+02 0.164E+02 0.524E+02 0.682E+01 0.655E+00 -.403E+01 -.378E-04 0.149E-03 0.391E-03 0.615E+02 0.170E+02 -.484E+02 -.684E+02 -.164E+02 0.524E+02 0.682E+01 -.655E+00 -.403E+01 -.378E-04 -.149E-03 0.391E-03 -.615E+02 0.170E+02 0.484E+02 0.684E+02 -.164E+02 -.524E+02 -.682E+01 -.655E+00 0.403E+01 0.378E-04 -.149E-03 -.391E-03 -.243E+02 -.460E+02 -.241E+02 0.261E+02 0.496E+02 0.309E+02 -.182E+01 -.357E+01 -.674E+01 0.418E-03 0.446E-03 -.240E-03 0.243E+02 -.460E+02 0.241E+02 -.261E+02 0.496E+02 -.309E+02 0.182E+01 -.357E+01 0.674E+01 -.418E-03 0.446E-03 0.240E-03 0.243E+02 0.460E+02 0.241E+02 -.261E+02 -.496E+02 -.309E+02 0.182E+01 0.357E+01 0.674E+01 -.418E-03 -.446E-03 0.240E-03 -.243E+02 0.460E+02 -.241E+02 0.261E+02 -.496E+02 0.309E+02 -.182E+01 0.357E+01 -.674E+01 0.418E-03 -.446E-03 -.240E-03 -.498E+02 0.234E+02 0.643E+02 0.550E+02 -.231E+02 -.708E+02 -.526E+01 -.286E+00 0.649E+01 0.421E-03 -.430E-03 0.514E-03 0.498E+02 0.234E+02 -.643E+02 -.550E+02 -.231E+02 0.708E+02 0.526E+01 -.286E+00 -.649E+01 -.421E-03 -.430E-03 -.514E-03 0.498E+02 -.234E+02 -.643E+02 -.550E+02 0.231E+02 0.708E+02 0.526E+01 0.286E+00 -.649E+01 -.421E-03 0.430E-03 -.514E-03 -.498E+02 -.234E+02 0.643E+02 0.550E+02 0.231E+02 -.708E+02 -.526E+01 0.286E+00 0.649E+01 0.421E-03 0.430E-03 0.514E-03 -.344E+02 0.544E+02 -.235E+02 0.375E+02 -.588E+02 0.294E+02 -.318E+01 0.445E+01 -.592E+01 0.217E-05 -.637E-05 0.364E-03 0.344E+02 0.544E+02 0.235E+02 -.375E+02 -.588E+02 -.294E+02 0.318E+01 0.445E+01 0.592E+01 -.208E-05 -.634E-05 -.364E-03 0.344E+02 -.544E+02 0.235E+02 -.375E+02 0.588E+02 -.294E+02 0.318E+01 -.445E+01 0.592E+01 -.217E-05 0.637E-05 -.364E-03 -.344E+02 -.544E+02 -.235E+02 0.375E+02 0.588E+02 0.294E+02 -.318E+01 -.445E+01 -.592E+01 0.208E-05 0.634E-05 0.364E-03 -.181E+01 0.802E+02 -.296E+01 0.239E+01 -.878E+02 0.236E+01 -.627E+00 0.763E+01 0.593E+00 0.277E-03 -.659E-03 -.368E-03 0.181E+01 0.802E+02 0.296E+01 -.239E+01 -.878E+02 -.236E+01 0.627E+00 0.763E+01 -.593E+00 -.277E-03 -.659E-03 0.368E-03 0.181E+01 -.802E+02 0.296E+01 -.239E+01 0.878E+02 -.236E+01 0.627E+00 -.763E+01 -.593E+00 -.277E-03 0.659E-03 0.368E-03 -.181E+01 -.802E+02 -.296E+01 0.239E+01 0.878E+02 0.236E+01 -.627E+00 -.763E+01 0.593E+00 0.277E-03 0.659E-03 -.368E-03 0.450E+02 -.118E+02 0.214E+02 -.516E+02 0.136E+02 -.252E+02 0.669E+01 -.187E+01 0.378E+01 0.222E-03 -.913E-04 -.506E-03 -.450E+02 -.118E+02 -.214E+02 0.516E+02 0.136E+02 0.252E+02 -.669E+01 -.187E+01 -.378E+01 -.222E-03 -.913E-04 0.506E-03 -.450E+02 0.118E+02 -.214E+02 0.516E+02 -.136E+02 0.252E+02 -.669E+01 0.187E+01 -.378E+01 -.222E-03 0.913E-04 0.506E-03 0.450E+02 0.118E+02 0.214E+02 -.516E+02 -.136E+02 -.252E+02 0.669E+01 0.187E+01 0.378E+01 0.222E-03 0.913E-04 -.506E-03 -.591E+02 0.183E-05 0.155E+02 0.660E+02 0.108E-11 -.178E+02 -.698E+01 0.000E+00 0.239E+01 0.838E-03 -.190E-08 -.223E-03 0.591E+02 -.183E-05 -.155E+02 -.660E+02 -.727E-12 0.178E+02 0.698E+01 0.000E+00 -.239E+01 -.838E-03 0.190E-08 0.223E-03 0.132E+02 0.839E-06 -.792E+02 -.137E+02 0.703E-12 0.874E+02 0.436E+00 0.000E+00 -.810E+01 0.975E-04 -.745E-08 0.342E-03 -.132E+02 -.839E-06 0.792E+02 0.137E+02 -.349E-12 -.874E+02 -.436E+00 0.000E+00 0.810E+01 -.975E-04 0.745E-08 -.342E-03 ----------------------------------------------------------------------------------------------- -.960E-10 -.111E-09 -.223E-09 0.552E-12 -.543E-12 0.256E-12 0.810E-14 -.488E-14 -.533E-14 -.192E-10 -.228E-10 0.774E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38409 0.00000 3.90949 -0.002042 -0.000000 0.001075 5.49496 0.00000 5.42178 0.002042 -0.000000 -0.001075 2.97370 0.00000 8.71647 -0.006631 -0.000000 0.014588 15.90535 0.00000 0.61480 0.006631 -0.000000 -0.014588 22.85606 4.96304 7.82865 0.012295 0.000214 -0.002540 15.76119 4.96304 1.40508 -0.012295 0.000214 0.002540 5.89209 3.03181 1.45384 -0.012295 -0.000214 0.002540 12.98696 3.03181 7.87742 0.012295 -0.000214 -0.002540 9.43953 0.00000 4.66563 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50498 3.99742 4.69002 0.000000 -0.000000 0.000000 14.37408 3.99742 4.64125 0.000000 -0.000000 0.000000 19.54873 4.00577 2.22072 0.019586 0.006453 0.042317 19.06851 4.00577 7.01301 -0.019586 0.006453 -0.042317 9.19942 3.98908 7.06178 -0.019586 -0.006453 -0.042317 9.67964 3.98908 2.26949 0.019586 -0.006453 0.042317 21.19985 5.28310 4.75439 -0.037652 -0.021550 0.006476 17.41740 5.28310 4.47934 0.037652 -0.021550 -0.006476 7.54831 2.71174 4.52811 0.037652 0.021550 -0.006476 11.33075 2.71174 4.80316 -0.037652 0.021550 0.006476 16.95007 2.73158 9.23405 -0.088584 -0.087285 -0.013242 21.66718 2.73158 -0.00032 0.088584 -0.087285 0.013242 11.79808 5.26326 0.04845 0.088584 0.087285 0.013242 7.08097 5.26326 9.28282 -0.088584 0.087285 -0.013242 3.89620 0.00000 2.51254 0.005301 -0.000000 -0.005657 14.98286 0.00000 6.81873 -0.005301 -0.000000 0.005657 2.23175 0.00000 5.65287 0.005394 -0.000000 0.011083 16.64731 0.00000 3.67840 -0.005394 -0.000000 -0.011083 23.25377 6.19520 1.19721 -0.015434 0.011318 -0.010489 15.36348 6.19520 8.03652 0.015434 0.011318 0.010489 5.49438 1.79965 8.08528 0.015434 -0.011318 0.010489 13.38467 1.79965 1.24598 -0.015434 -0.011318 -0.010489 20.33766 3.85799 8.58338 -0.035947 0.096669 -0.078868 18.27958 3.85799 0.65035 0.035947 0.096669 0.078868 8.41049 4.13685 0.69912 0.035947 -0.096669 0.078868 10.46857 4.13685 8.63215 -0.035947 -0.096669 -0.078868 20.78943 4.15590 3.88701 0.002568 -0.026518 -0.010404 17.82782 4.15590 5.34672 -0.002568 -0.026518 0.010404 7.95872 3.83894 5.39549 -0.002568 0.026518 0.010404 10.92033 3.83894 3.93577 0.002568 0.026518 -0.010404 20.62207 5.12412 6.10176 -0.044072 -0.009180 0.014509 17.99518 5.12412 3.13197 0.044072 -0.009180 -0.014509 8.12608 2.87073 3.18073 0.044072 0.009180 -0.014509 10.75297 2.87073 6.15053 -0.044072 0.009180 0.014509 20.75382 6.57786 4.13418 0.005826 0.017705 0.032497 17.86343 6.57786 5.09955 -0.005826 0.017705 -0.032497 7.99433 1.41699 5.14832 -0.005826 -0.017705 -0.032497 10.88472 1.41699 4.18295 0.005826 -0.017705 0.032497 20.28878 1.44218 8.84451 -0.007487 -0.057686 -0.052877 18.32847 1.44218 0.38922 0.007487 -0.057686 0.052877 8.45938 6.55267 0.43799 0.007487 0.057686 0.052877 10.41968 6.55267 8.89328 -0.007487 0.057686 -0.052877 21.13364 2.91563 1.37875 -0.008725 0.040121 0.115240 17.48361 2.91563 7.85498 0.008725 0.040121 -0.115240 7.61451 5.07922 7.90375 0.008725 -0.040121 -0.115240 11.26454 5.07922 1.42751 -0.008725 -0.040121 0.115240 22.68482 5.35668 4.85922 0.064842 0.006738 -0.017490 15.93242 5.35668 4.37451 -0.064842 0.006738 0.017490 6.06333 2.63816 4.42328 -0.064842 -0.006738 0.017490 12.81573 2.63816 4.90799 0.064842 -0.006738 -0.017490 3.39929 2.68202 0.10600 -0.029504 -0.004734 0.020806 15.47976 2.68202 9.22527 0.029504 -0.004734 -0.020806 25.34886 5.31283 9.17650 0.029504 0.004734 -0.020806 13.26839 5.31283 0.05723 -0.029504 0.004734 0.020806 0.72782 0.00000 1.95228 0.039020 -0.000000 0.019307 18.15123 0.00000 7.37898 -0.039020 -0.000000 -0.019307 9.96933 0.00000 6.62168 0.030579 -0.000000 0.085226 8.90973 0.00000 2.70959 -0.030579 -0.000000 -0.085226 3.56765 2.75075 6.06223 -0.011816 -0.012287 -0.023560 15.31141 2.75075 3.26903 0.011816 -0.012287 0.023560 25.18050 5.24409 3.22026 0.011816 0.012287 0.023560 13.43674 5.24409 6.01347 -0.011816 0.012287 -0.023560 20.25477 5.81232 1.50162 0.027439 0.000871 0.009781 18.36248 5.81232 7.73211 -0.027439 0.000871 -0.009781 8.49338 2.18252 7.78088 -0.027439 -0.000871 -0.009781 10.38567 2.18252 1.55039 0.027439 -0.000871 0.009781 19.74673 2.23616 6.16584 0.040035 -0.011246 0.014750 18.87052 2.23616 3.06789 -0.040035 -0.011246 -0.014750 9.00142 5.75869 3.11666 -0.040035 0.011246 -0.014750 9.87763 5.75869 6.21461 0.040035 0.011246 0.014750 3.61060 2.99364 3.15183 -0.037642 -0.036189 -0.019881 15.26846 2.99364 6.17944 0.037642 -0.036189 0.019881 25.13755 5.00121 6.13067 0.037642 0.036189 0.019881 13.47969 5.00121 3.10306 -0.037642 0.036189 -0.019881 12.20755 0.00000 7.93378 0.094821 -0.000000 -0.015700 6.67150 0.00000 1.39749 -0.094821 -0.000000 0.015700 1.69999 0.00000 2.11409 -0.088174 -0.000000 0.031892 17.17907 0.00000 7.21717 0.088174 -0.000000 -0.031892 0.30515 0.00000 2.82899 0.029253 -0.000000 -0.062317 18.57390 0.00000 6.50227 -0.029253 -0.000000 0.062317 10.87830 0.00000 7.04267 -0.030740 -0.000000 -0.054962 8.00076 0.00000 2.28860 0.030740 -0.000000 0.054962 9.36379 0.00000 7.38269 0.010481 -0.000000 -0.047844 9.51526 0.00000 1.94858 -0.010481 -0.000000 0.047844 4.18526 2.44643 6.79546 0.034296 -0.004305 0.002244 14.69380 2.44643 2.53580 -0.034296 -0.004305 -0.002244 24.56289 5.54842 2.48703 -0.034296 0.004305 -0.002244 14.05435 5.54842 6.74670 0.034296 0.004305 0.002244 3.06521 1.93550 5.79765 0.013188 0.025241 0.018981 15.81385 1.93550 3.53362 -0.013188 0.025241 -0.018981 25.68294 6.05935 3.48485 -0.013188 -0.025241 -0.018981 12.93430 6.05935 5.74888 0.013188 -0.025241 0.018981 21.11311 5.73365 1.02178 -0.000796 0.012111 0.015086 17.50414 5.73365 8.21195 0.000796 0.012111 -0.015086 7.63504 2.26119 8.26072 0.000796 -0.012111 -0.015086 11.24401 2.26119 1.07054 -0.000796 -0.012111 0.015086 20.50575 6.25852 2.34803 -0.017054 -0.004735 -0.002440 18.11150 6.25852 6.88570 0.017054 -0.004735 0.002440 8.24240 1.73632 6.93446 0.017054 0.004735 0.002440 10.63666 1.73632 2.39680 -0.017054 0.004735 -0.002440 20.37988 2.26342 5.42363 -0.033746 0.012574 -0.016783 18.23737 2.26342 3.81010 0.033746 0.012574 0.016783 8.36827 5.73143 3.85887 0.033746 -0.012574 0.016783 10.51078 5.73143 5.47239 -0.033746 -0.012574 -0.016783 20.15780 1.69227 6.87645 -0.025185 0.020124 -0.028242 18.45944 1.69227 2.35728 0.025185 0.020124 0.028242 8.59035 6.30258 2.40604 0.025185 -0.020124 0.028242 10.28871 6.30258 6.92522 -0.025185 -0.020124 -0.028242 3.68359 2.00877 3.06937 -0.011512 0.050139 0.003802 15.19547 2.00877 6.26189 0.011512 0.050139 -0.003802 25.06456 5.98608 6.21313 0.011512 -0.050139 -0.003802 13.55269 5.98608 3.02060 -0.011512 -0.050139 0.003802 22.51030 3.21439 2.57861 0.024689 -0.033290 0.031038 16.10694 3.21439 6.65512 -0.024689 -0.033290 -0.031038 6.23785 4.78046 6.70389 -0.024689 0.033290 -0.031038 12.64121 4.78046 2.62738 0.024689 0.033290 0.031038 13.15858 0.00000 7.63921 -0.070965 -0.000000 0.021960 5.72047 0.00000 1.69206 0.070965 -0.000000 -0.021960 12.18083 0.00000 8.91527 0.025965 -0.000000 -0.010650 6.69822 0.00000 0.41599 -0.025965 -0.000000 0.010650 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1824812381 eV energy without entropy= -689.1824812381 energy(sigma->0) = -689.18248124 d Force = 0.3680058E-02[ 0.261E-06, 0.736E-02] d Energy = 0.3699710E-02-0.197E-04 d Force = 0.6285190E+01[ 0.628E+01, 0.629E+01] d Ewald = 0.9395751E+01-0.311E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3952835E-02 (-0.1056279E+00) number of electron 559.9999891 magnetization augmentation part 35.1107085 magnetization free energy = -0.676454018851E+03 energy without entropy= -0.676454018851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1909377E-02 (-0.2458184E-02) number of electron 559.9999891 magnetization augmentation part 35.1081088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9892 0.9892 free energy = -0.676455928228E+03 energy without entropy= -0.676455928228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1872064E-03 (-0.6568054E-04) number of electron 559.9999891 magnetization augmentation part 35.1065248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4160 1.1058 1.7262 free energy = -0.676455741022E+03 energy without entropy= -0.676455741022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4820715E-04 (-0.3094031E-04) number of electron 559.9999891 magnetization augmentation part 35.1066128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4168 2.3017 0.9744 0.9744 free energy = -0.676455692814E+03 energy without entropy= -0.676455692814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2011075E-06 (-0.4427402E-05) number of electron 559.9999891 magnetization augmentation part 35.1066128 magnetization free energy = -0.676455693016E+03 energy without entropy= -0.676455693016E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2360 2 -35.2360 3 -34.9228 4 -34.9228 5 -34.8130 6 -34.8130 7 -34.8130 8 -34.8130 9 -38.8802 10 -38.9832 11 -38.8418 12 -38.8418 13 -38.8408 14 -38.8408 15 -38.8408 16 -38.8408 17 -95.0001 18 -95.0001 19 -95.0001 20 -95.0001 21 -94.7062 22 -94.7062 23 -94.7062 24 -94.7062 25 -93.7476 26 -93.7476 27 -93.2066 28 -93.2066 29 -93.0666 30 -93.0666 31 -93.0666 32 -93.0666 33 -74.3003 34 -74.3003 35 -74.3003 36 -74.3003 37 -74.5230 38 -74.5230 39 -74.5230 40 -74.5230 41 -74.4819 42 -74.4819 43 -74.4819 44 -74.4819 45 -74.6758 46 -74.6758 47 -74.6758 48 -74.6758 49 -74.4392 50 -74.4392 51 -74.4392 52 -74.4392 53 -74.3710 54 -74.3710 55 -74.3710 56 -74.3710 57 -74.5839 58 -74.5839 59 -74.5839 60 -74.5839 61 -74.0372 62 -74.0372 63 -74.0372 64 -74.0372 65 -75.0044 66 -75.0044 67 -74.6511 68 -74.6511 69 -74.9200 70 -74.9200 71 -74.9200 72 -74.9200 73 -74.7446 74 -74.7446 75 -74.7446 76 -74.7446 77 -75.2086 78 -75.2086 79 -75.2086 80 -75.2086 81 -74.9564 82 -74.9564 83 -74.9564 84 -74.9564 85 -74.9280 86 -74.9280 87 -38.4944 88 -38.4944 89 -38.8913 90 -38.8913 91 -37.7867 92 -37.7867 93 -38.7450 94 -38.7450 95 -38.0607 96 -38.0606 97 -38.0607 98 -38.0606 99 -38.3800 100 -38.3800 101 -38.3800 102 -38.3800 103 -38.1842 104 -38.1842 105 -38.1842 106 -38.1842 107 -38.3244 108 -38.3244 109 -38.3244 110 -38.3244 111 -38.9095 112 -38.9094 113 -38.9095 114 -38.9094 115 -38.6886 116 -38.6887 117 -38.6886 118 -38.6887 119 -38.4434 120 -38.4434 121 -38.4434 122 -38.4434 123 -38.2588 124 -38.2588 125 -38.2588 126 -38.2588 127 -38.4063 128 -38.4063 129 -38.5674 130 -38.5674 E-fermi : -0.0293 XC(G=0): -8.6723 alpha+bet : -7.9210 Fermi energy: -0.0292646680 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9613 2.00000 2 -27.9613 2.00000 3 -27.6646 2.00000 4 -27.6645 2.00000 5 -27.5507 2.00000 6 -27.5507 2.00000 7 -27.5446 2.00000 8 -27.5445 2.00000 9 -23.4576 2.00000 10 -23.4481 2.00000 11 -23.3898 2.00000 12 -23.3866 2.00000 13 -23.1543 2.00000 14 -23.1487 2.00000 15 -23.0937 2.00000 16 -23.0889 2.00000 17 -19.9620 2.00000 18 -19.9262 2.00000 19 -19.9118 2.00000 20 -19.8725 2.00000 21 -19.7746 2.00000 22 -19.7524 2.00000 23 -19.7325 2.00000 24 -19.7315 2.00000 25 -19.6541 2.00000 26 -19.6426 2.00000 27 -19.6389 2.00000 28 -19.6269 2.00000 29 -19.5624 2.00000 30 -19.5556 2.00000 31 -19.5486 2.00000 32 -19.5417 2.00000 33 -19.5316 2.00000 34 -19.5242 2.00000 35 -19.4860 2.00000 36 -19.4778 2.00000 37 -19.2953 2.00000 38 -19.2592 2.00000 39 -19.2143 2.00000 40 -19.2122 2.00000 41 -19.2032 2.00000 42 -19.1945 2.00000 43 -19.1815 2.00000 44 -19.1761 2.00000 45 -19.1735 2.00000 46 -19.1694 2.00000 47 -19.1073 2.00000 48 -19.0852 2.00000 49 -19.0846 2.00000 50 -19.0412 2.00000 51 -18.9905 2.00000 52 -18.9521 2.00000 53 -18.9519 2.00000 54 -18.9446 2.00000 55 -18.9112 2.00000 56 -18.8939 2.00000 57 -18.8938 2.00000 58 -18.8888 2.00000 59 -18.8437 2.00000 60 -18.8222 2.00000 61 -18.7864 2.00000 62 -18.7635 2.00000 63 -13.4177 2.00000 64 -13.4162 2.00000 65 -12.8435 2.00000 66 -12.8369 2.00000 67 -12.7968 2.00000 68 -12.7930 2.00000 69 -12.7039 2.00000 70 -12.7011 2.00000 71 -11.4765 2.00000 72 -11.4764 2.00000 73 -11.4671 2.00000 74 -11.4647 2.00000 75 -11.4362 2.00000 76 -11.4362 2.00000 77 -11.2004 2.00000 78 -11.1967 2.00000 79 -11.1749 2.00000 80 -11.1704 2.00000 81 -11.1640 2.00000 82 -11.1632 2.00000 83 -11.1335 2.00000 84 -11.1255 2.00000 85 -11.1033 2.00000 86 -11.0979 2.00000 87 -11.0703 2.00000 88 -11.0672 2.00000 89 -11.0496 2.00000 90 -11.0444 2.00000 91 -11.0426 2.00000 92 -11.0419 2.00000 93 -11.0303 2.00000 94 -11.0282 2.00000 95 -9.4625 2.00000 96 -9.2883 2.00000 97 -9.2609 2.00000 98 -9.0854 2.00000 99 -9.0761 2.00000 100 -8.8332 2.00000 101 -8.8262 2.00000 102 -8.6758 2.00000 103 -8.0204 2.00000 104 -7.8488 2.00000 105 -7.8339 2.00000 106 -7.6914 2.00000 107 -7.6874 2.00000 108 -7.6561 2.00000 109 -7.6384 2.00000 110 -7.6051 2.00000 111 -7.5936 2.00000 112 -7.5011 2.00000 113 -7.4939 2.00000 114 -7.4424 2.00000 115 -7.4319 2.00000 116 -7.4243 2.00000 117 -7.3895 2.00000 118 -7.3462 2.00000 119 -7.3056 2.00000 120 -7.2818 2.00000 121 -7.2736 2.00000 122 -7.2086 2.00000 123 -7.1791 2.00000 124 -7.0624 2.00000 125 -7.0212 2.00000 126 -6.9719 2.00000 127 -6.9675 2.00000 128 -6.8664 2.00000 129 -6.7821 2.00000 130 -6.7521 2.00000 131 -6.6556 2.00000 132 -6.6500 2.00000 133 -6.6346 2.00000 134 -6.5902 2.00000 135 -6.5665 2.00000 136 -6.5098 2.00000 137 -6.3816 2.00000 138 -6.3643 2.00000 139 -6.3624 2.00000 140 -6.2461 2.00000 141 -6.2293 2.00000 142 -6.2145 2.00000 143 -6.0975 2.00000 144 -6.0883 2.00000 145 -5.9580 2.00000 146 -5.9570 2.00000 147 -5.7638 2.00000 148 -5.7218 2.00000 149 -5.3382 2.00000 150 -5.2962 2.00000 151 -5.1684 2.00000 152 -5.1448 2.00000 153 -4.9339 2.00000 154 -4.8528 2.00000 155 -4.8376 2.00000 156 -4.8366 2.00000 157 -4.7540 2.00000 158 -4.6631 2.00000 159 -4.5890 2.00000 160 -4.5729 2.00000 161 -4.5593 2.00000 162 -4.4810 2.00000 163 -4.4417 2.00000 164 -4.3999 2.00000 165 -4.3370 2.00000 166 -4.2986 2.00000 167 -4.1440 2.00000 168 -4.1315 2.00000 169 -3.8078 2.00000 170 -3.7546 2.00000 171 -3.7412 2.00000 172 -3.6867 2.00000 173 -3.6439 2.00000 174 -3.6025 2.00000 175 -3.5409 2.00000 176 -3.5097 2.00000 177 -3.4689 2.00000 178 -3.4614 2.00000 179 -3.4187 2.00000 180 -3.3635 2.00000 181 -3.2831 2.00000 182 -3.2616 2.00000 183 -3.2547 2.00000 184 -3.2530 2.00000 185 -3.2032 2.00000 186 -3.1873 2.00000 187 -3.1692 2.00000 188 -3.1382 2.00000 189 -3.1374 2.00000 190 -3.1090 2.00000 191 -3.0574 2.00000 192 -2.9988 2.00000 193 -2.9823 2.00000 194 -2.9705 2.00000 195 -2.9193 2.00000 196 -2.8633 2.00000 197 -2.8538 2.00000 198 -2.8351 2.00000 199 -2.8334 2.00000 200 -2.7615 2.00000 201 -2.7573 2.00000 202 -2.6799 2.00000 203 -2.5990 2.00000 204 -2.5855 2.00000 205 -2.5692 2.00000 206 -2.5500 2.00000 207 -2.5356 2.00000 208 -2.5089 2.00000 209 -2.4189 2.00000 210 -2.3991 2.00000 211 -2.3303 2.00000 212 -2.2803 2.00000 213 -2.2730 2.00000 214 -2.2437 2.00000 215 -2.2125 2.00000 216 -2.1992 2.00000 217 -2.1444 2.00000 218 -2.1407 2.00000 219 -2.0700 2.00000 220 -2.0123 2.00000 221 -1.9922 2.00000 222 -1.9668 2.00000 223 -1.9180 2.00000 224 -1.7864 2.00000 225 -1.7794 2.00000 226 -1.7772 2.00000 227 -1.7384 2.00000 228 -1.7080 2.00000 229 -1.5887 2.00000 230 -1.5795 2.00000 231 -1.5399 2.00000 232 -1.5326 2.00000 233 -1.4985 2.00000 234 -1.4910 2.00000 235 -1.3956 2.00000 236 -1.3787 2.00000 237 -1.3114 2.00000 238 -1.2743 2.00000 239 -1.2476 2.00000 240 -1.2086 2.00000 241 -1.2047 2.00000 242 -1.1780 2.00000 243 -1.1712 2.00000 244 -1.1665 2.00000 245 -1.1349 2.00000 246 -1.0849 2.00000 247 -1.0835 2.00000 248 -1.0518 2.00000 249 -1.0416 2.00000 250 -1.0385 2.00000 251 -1.0357 2.00000 252 -0.9729 2.00000 253 -0.9603 2.00000 254 -0.9565 2.00000 255 -0.9447 2.00000 256 -0.9173 2.00000 257 -0.9032 2.00000 258 -0.8825 2.00000 259 -0.8811 2.00000 260 -0.8718 2.00000 261 -0.8484 2.00000 262 -0.8422 2.00000 263 -0.8270 2.00000 264 -0.8205 2.00000 265 -0.8043 2.00000 266 -0.7912 2.00000 267 -0.7486 2.00000 268 -0.7364 2.00000 269 -0.7188 2.00000 270 -0.7112 2.00000 271 -0.6604 2.00000 272 -0.6465 2.00000 273 -0.6464 2.00000 274 -0.6338 2.00000 275 -0.5754 2.00000 276 -0.5604 2.00000 277 -0.5561 2.00000 278 -0.5479 2.00000 279 -0.3642 2.00000 280 -0.3500 2.00000 281 4.6586 0.00000 282 5.7871 0.00000 283 6.0031 0.00000 284 6.3101 0.00000 285 6.4156 0.00000 286 6.5946 0.00000 287 6.6406 0.00000 288 6.7151 0.00000 289 6.8580 0.00000 290 6.9365 0.00000 291 7.0627 0.00000 292 7.1120 0.00000 293 7.1433 0.00000 294 7.2168 0.00000 295 7.3019 0.00000 296 7.3233 0.00000 297 7.3619 0.00000 298 7.4483 0.00000 299 7.5852 0.00000 300 7.6593 0.00000 301 7.6823 0.00000 302 7.6949 0.00000 303 7.7607 0.00000 304 7.7683 0.00000 305 7.7902 0.00000 306 7.8081 0.00000 307 7.8393 0.00000 308 7.9134 0.00000 309 7.9187 0.00000 310 8.0045 0.00000 311 8.0213 0.00000 312 8.0416 0.00000 313 8.0733 0.00000 314 8.1003 0.00000 315 8.1472 0.00000 316 8.1584 0.00000 317 8.1760 0.00000 318 8.1863 0.00000 319 8.2125 0.00000 320 8.2658 0.00000 321 8.2761 0.00000 322 8.2823 0.00000 323 8.3430 0.00000 324 8.4370 0.00000 325 8.4376 0.00000 326 8.4407 0.00000 327 8.4969 0.00000 328 8.4985 0.00000 329 8.5356 0.00000 330 8.6175 0.00000 331 8.6756 0.00000 332 8.6834 0.00000 333 8.6936 0.00000 334 8.7048 0.00000 335 8.7188 0.00000 336 8.7799 0.00000 337 8.7953 0.00000 338 8.8136 0.00000 339 8.9213 0.00000 340 8.9335 0.00000 341 8.9407 0.00000 342 8.9725 0.00000 343 9.0102 0.00000 344 9.0134 0.00000 345 9.0307 0.00000 346 9.0453 0.00000 347 9.1305 0.00000 348 9.1689 0.00000 349 9.1863 0.00000 350 9.2129 0.00000 351 9.2372 0.00000 352 9.2642 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9613 2.00000 2 -27.9613 2.00000 3 -27.6646 2.00000 4 -27.6646 2.00000 5 -27.5507 2.00000 6 -27.5507 2.00000 7 -27.5445 2.00000 8 -27.5445 2.00000 9 -23.4568 2.00000 10 -23.4490 2.00000 11 -23.3906 2.00000 12 -23.3858 2.00000 13 -23.1548 2.00000 14 -23.1482 2.00000 15 -23.0931 2.00000 16 -23.0894 2.00000 17 -19.9619 2.00000 18 -19.9264 2.00000 19 -19.9111 2.00000 20 -19.8738 2.00000 21 -19.7719 2.00000 22 -19.7515 2.00000 23 -19.7349 2.00000 24 -19.7320 2.00000 25 -19.6545 2.00000 26 -19.6420 2.00000 27 -19.6401 2.00000 28 -19.6275 2.00000 29 -19.5643 2.00000 30 -19.5529 2.00000 31 -19.5496 2.00000 32 -19.5403 2.00000 33 -19.5299 2.00000 34 -19.5265 2.00000 35 -19.4817 2.00000 36 -19.4813 2.00000 37 -19.2927 2.00000 38 -19.2617 2.00000 39 -19.2173 2.00000 40 -19.2095 2.00000 41 -19.2064 2.00000 42 -19.1947 2.00000 43 -19.1848 2.00000 44 -19.1740 2.00000 45 -19.1724 2.00000 46 -19.1691 2.00000 47 -19.1022 2.00000 48 -19.0903 2.00000 49 -19.0757 2.00000 50 -19.0474 2.00000 51 -18.9897 2.00000 52 -18.9533 2.00000 53 -18.9518 2.00000 54 -18.9447 2.00000 55 -18.9118 2.00000 56 -18.8931 2.00000 57 -18.8927 2.00000 58 -18.8896 2.00000 59 -18.8433 2.00000 60 -18.8224 2.00000 61 -18.7867 2.00000 62 -18.7635 2.00000 63 -13.4170 2.00000 64 -13.4169 2.00000 65 -12.8407 2.00000 66 -12.8400 2.00000 67 -12.7951 2.00000 68 -12.7946 2.00000 69 -12.7026 2.00000 70 -12.7021 2.00000 71 -11.4768 2.00000 72 -11.4764 2.00000 73 -11.4663 2.00000 74 -11.4654 2.00000 75 -11.4363 2.00000 76 -11.4361 2.00000 77 -11.1988 2.00000 78 -11.1986 2.00000 79 -11.1743 2.00000 80 -11.1739 2.00000 81 -11.1624 2.00000 82 -11.1620 2.00000 83 -11.1301 2.00000 84 -11.1300 2.00000 85 -11.1001 2.00000 86 -11.1001 2.00000 87 -11.0687 2.00000 88 -11.0687 2.00000 89 -11.0475 2.00000 90 -11.0471 2.00000 91 -11.0424 2.00000 92 -11.0422 2.00000 93 -11.0292 2.00000 94 -11.0291 2.00000 95 -9.4518 2.00000 96 -9.3159 2.00000 97 -9.2458 2.00000 98 -9.1203 2.00000 99 -9.0140 2.00000 100 -8.8873 2.00000 101 -8.7935 2.00000 102 -8.6818 2.00000 103 -8.0086 2.00000 104 -7.8773 2.00000 105 -7.8356 2.00000 106 -7.6858 2.00000 107 -7.6703 2.00000 108 -7.6518 2.00000 109 -7.6315 2.00000 110 -7.6295 2.00000 111 -7.5575 2.00000 112 -7.5528 2.00000 113 -7.4592 2.00000 114 -7.4286 2.00000 115 -7.4184 2.00000 116 -7.4110 2.00000 117 -7.3889 2.00000 118 -7.3814 2.00000 119 -7.2984 2.00000 120 -7.2917 2.00000 121 -7.2604 2.00000 122 -7.2194 2.00000 123 -7.1528 2.00000 124 -7.0778 2.00000 125 -7.0118 2.00000 126 -7.0115 2.00000 127 -6.9710 2.00000 128 -6.9260 2.00000 129 -6.7394 2.00000 130 -6.7177 2.00000 131 -6.6918 2.00000 132 -6.6524 2.00000 133 -6.6017 2.00000 134 -6.5840 2.00000 135 -6.5473 2.00000 136 -6.5089 2.00000 137 -6.4245 2.00000 138 -6.3742 2.00000 139 -6.3366 2.00000 140 -6.2499 2.00000 141 -6.2322 2.00000 142 -6.2149 2.00000 143 -6.0926 2.00000 144 -6.0904 2.00000 145 -5.9651 2.00000 146 -5.9480 2.00000 147 -5.7543 2.00000 148 -5.7316 2.00000 149 -5.3259 2.00000 150 -5.3037 2.00000 151 -5.1912 2.00000 152 -5.1406 2.00000 153 -4.9024 2.00000 154 -4.8889 2.00000 155 -4.8331 2.00000 156 -4.7751 2.00000 157 -4.7500 2.00000 158 -4.7139 2.00000 159 -4.5835 2.00000 160 -4.5704 2.00000 161 -4.5240 2.00000 162 -4.5057 2.00000 163 -4.4292 2.00000 164 -4.4173 2.00000 165 -4.3259 2.00000 166 -4.3252 2.00000 167 -4.1529 2.00000 168 -4.1269 2.00000 169 -3.8186 2.00000 170 -3.7699 2.00000 171 -3.7181 2.00000 172 -3.6859 2.00000 173 -3.6341 2.00000 174 -3.6001 2.00000 175 -3.5678 2.00000 176 -3.5202 2.00000 177 -3.4787 2.00000 178 -3.4552 2.00000 179 -3.4052 2.00000 180 -3.3863 2.00000 181 -3.2687 2.00000 182 -3.2684 2.00000 183 -3.2411 2.00000 184 -3.2313 2.00000 185 -3.1861 2.00000 186 -3.1751 2.00000 187 -3.1720 2.00000 188 -3.1650 2.00000 189 -3.1318 2.00000 190 -3.1086 2.00000 191 -3.0609 2.00000 192 -2.9842 2.00000 193 -2.9831 2.00000 194 -2.9500 2.00000 195 -2.9259 2.00000 196 -2.9078 2.00000 197 -2.8792 2.00000 198 -2.8445 2.00000 199 -2.8160 2.00000 200 -2.7521 2.00000 201 -2.7070 2.00000 202 -2.6980 2.00000 203 -2.5957 2.00000 204 -2.5776 2.00000 205 -2.5627 2.00000 206 -2.5575 2.00000 207 -2.5273 2.00000 208 -2.5127 2.00000 209 -2.4305 2.00000 210 -2.3955 2.00000 211 -2.3131 2.00000 212 -2.3119 2.00000 213 -2.2419 2.00000 214 -2.2410 2.00000 215 -2.2103 2.00000 216 -2.1947 2.00000 217 -2.1544 2.00000 218 -2.1284 2.00000 219 -2.1219 2.00000 220 -2.0070 2.00000 221 -1.9933 2.00000 222 -1.9591 2.00000 223 -1.9029 2.00000 224 -1.7894 2.00000 225 -1.7885 2.00000 226 -1.7789 2.00000 227 -1.7325 2.00000 228 -1.7223 2.00000 229 -1.5836 2.00000 230 -1.5819 2.00000 231 -1.5302 2.00000 232 -1.5262 2.00000 233 -1.5098 2.00000 234 -1.4600 2.00000 235 -1.3983 2.00000 236 -1.3884 2.00000 237 -1.3169 2.00000 238 -1.2675 2.00000 239 -1.2631 2.00000 240 -1.2035 2.00000 241 -1.1991 2.00000 242 -1.1786 2.00000 243 -1.1704 2.00000 244 -1.1504 2.00000 245 -1.1305 2.00000 246 -1.1035 2.00000 247 -1.0978 2.00000 248 -1.0779 2.00000 249 -1.0343 2.00000 250 -1.0145 2.00000 251 -1.0085 2.00000 252 -0.9964 2.00000 253 -0.9865 2.00000 254 -0.9665 2.00000 255 -0.9274 2.00000 256 -0.9234 2.00000 257 -0.9080 2.00000 258 -0.8946 2.00000 259 -0.8785 2.00000 260 -0.8594 2.00000 261 -0.8531 2.00000 262 -0.8317 2.00000 263 -0.8107 2.00000 264 -0.7885 2.00000 265 -0.7836 2.00000 266 -0.7753 2.00000 267 -0.7740 2.00000 268 -0.7623 2.00000 269 -0.7219 2.00000 270 -0.7205 2.00000 271 -0.6874 2.00000 272 -0.6531 2.00000 273 -0.6520 2.00000 274 -0.6238 2.00000 275 -0.5803 2.00000 276 -0.5692 2.00000 277 -0.5612 2.00000 278 -0.5021 2.00000 279 -0.3720 2.00000 280 -0.3615 2.00000 281 5.0199 0.00000 282 5.1700 0.00000 283 6.1012 0.00000 284 6.1991 0.00000 285 6.4391 0.00000 286 6.6285 0.00000 287 6.6465 0.00000 288 6.7622 0.00000 289 6.9142 0.00000 290 7.0159 0.00000 291 7.1105 0.00000 292 7.2008 0.00000 293 7.2618 0.00000 294 7.2989 0.00000 295 7.3151 0.00000 296 7.3498 0.00000 297 7.3923 0.00000 298 7.5120 0.00000 299 7.5575 0.00000 300 7.5671 0.00000 301 7.6390 0.00000 302 7.6417 0.00000 303 7.7136 0.00000 304 7.7535 0.00000 305 7.7873 0.00000 306 7.7939 0.00000 307 7.8823 0.00000 308 7.9165 0.00000 309 7.9248 0.00000 310 7.9457 0.00000 311 7.9702 0.00000 312 8.0136 0.00000 313 8.0548 0.00000 314 8.0564 0.00000 315 8.0825 0.00000 316 8.1096 0.00000 317 8.1492 0.00000 318 8.2114 0.00000 319 8.2180 0.00000 320 8.2595 0.00000 321 8.3230 0.00000 322 8.3362 0.00000 323 8.3660 0.00000 324 8.4122 0.00000 325 8.4378 0.00000 326 8.4716 0.00000 327 8.4939 0.00000 328 8.5073 0.00000 329 8.5479 0.00000 330 8.5522 0.00000 331 8.5617 0.00000 332 8.6510 0.00000 333 8.6580 0.00000 334 8.7092 0.00000 335 8.7356 0.00000 336 8.7952 0.00000 337 8.8010 0.00000 338 8.8537 0.00000 339 8.8651 0.00000 340 8.9342 0.00000 341 8.9488 0.00000 342 8.9943 0.00000 343 9.0011 0.00000 344 9.0273 0.00000 345 9.0298 0.00000 346 9.0481 0.00000 347 9.1382 0.00000 348 9.1694 0.00000 349 9.1951 0.00000 350 9.2160 0.00000 351 9.2304 0.00000 352 9.2509 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9613 2.00000 2 -27.9613 2.00000 3 -27.6646 2.00000 4 -27.6645 2.00000 5 -27.5507 2.00000 6 -27.5507 2.00000 7 -27.5446 2.00000 8 -27.5445 2.00000 9 -23.4560 2.00000 10 -23.4498 2.00000 11 -23.3915 2.00000 12 -23.3849 2.00000 13 -23.1553 2.00000 14 -23.1477 2.00000 15 -23.0926 2.00000 16 -23.0900 2.00000 17 -19.9625 2.00000 18 -19.9258 2.00000 19 -19.9113 2.00000 20 -19.8732 2.00000 21 -19.7691 2.00000 22 -19.7519 2.00000 23 -19.7359 2.00000 24 -19.7339 2.00000 25 -19.6553 2.00000 26 -19.6428 2.00000 27 -19.6407 2.00000 28 -19.6267 2.00000 29 -19.5647 2.00000 30 -19.5515 2.00000 31 -19.5510 2.00000 32 -19.5359 2.00000 33 -19.5321 2.00000 34 -19.5276 2.00000 35 -19.4815 2.00000 36 -19.4814 2.00000 37 -19.2891 2.00000 38 -19.2639 2.00000 39 -19.2233 2.00000 40 -19.2100 2.00000 41 -19.2038 2.00000 42 -19.1951 2.00000 43 -19.1869 2.00000 44 -19.1740 2.00000 45 -19.1714 2.00000 46 -19.1685 2.00000 47 -19.0944 2.00000 48 -19.0917 2.00000 49 -19.0709 2.00000 50 -19.0555 2.00000 51 -18.9906 2.00000 52 -18.9533 2.00000 53 -18.9513 2.00000 54 -18.9452 2.00000 55 -18.9123 2.00000 56 -18.8921 2.00000 57 -18.8919 2.00000 58 -18.8905 2.00000 59 -18.8429 2.00000 60 -18.8226 2.00000 61 -18.7870 2.00000 62 -18.7634 2.00000 63 -13.4177 2.00000 64 -13.4162 2.00000 65 -12.8434 2.00000 66 -12.8372 2.00000 67 -12.7962 2.00000 68 -12.7932 2.00000 69 -12.7042 2.00000 70 -12.7005 2.00000 71 -11.4771 2.00000 72 -11.4762 2.00000 73 -11.4662 2.00000 74 -11.4656 2.00000 75 -11.4363 2.00000 76 -11.4360 2.00000 77 -11.2002 2.00000 78 -11.1969 2.00000 79 -11.1745 2.00000 80 -11.1713 2.00000 81 -11.1649 2.00000 82 -11.1627 2.00000 83 -11.1340 2.00000 84 -11.1250 2.00000 85 -11.1029 2.00000 86 -11.0989 2.00000 87 -11.0707 2.00000 88 -11.0668 2.00000 89 -11.0500 2.00000 90 -11.0437 2.00000 91 -11.0427 2.00000 92 -11.0421 2.00000 93 -11.0303 2.00000 94 -11.0283 2.00000 95 -9.4625 2.00000 96 -9.2821 2.00000 97 -9.2512 2.00000 98 -9.1018 2.00000 99 -9.0490 2.00000 100 -8.8705 2.00000 101 -8.8608 2.00000 102 -8.6261 2.00000 103 -8.0125 2.00000 104 -7.8637 2.00000 105 -7.8414 2.00000 106 -7.7077 2.00000 107 -7.6800 2.00000 108 -7.6485 2.00000 109 -7.6361 2.00000 110 -7.6181 2.00000 111 -7.6026 2.00000 112 -7.4705 2.00000 113 -7.4613 2.00000 114 -7.4399 2.00000 115 -7.4340 2.00000 116 -7.4170 2.00000 117 -7.3767 2.00000 118 -7.3525 2.00000 119 -7.2946 2.00000 120 -7.2767 2.00000 121 -7.2602 2.00000 122 -7.2565 2.00000 123 -7.1955 2.00000 124 -7.0780 2.00000 125 -7.0137 2.00000 126 -6.9761 2.00000 127 -6.9714 2.00000 128 -6.8818 2.00000 129 -6.8135 2.00000 130 -6.7609 2.00000 131 -6.6466 2.00000 132 -6.6317 2.00000 133 -6.6074 2.00000 134 -6.5663 2.00000 135 -6.5376 2.00000 136 -6.5217 2.00000 137 -6.4306 2.00000 138 -6.3730 2.00000 139 -6.3515 2.00000 140 -6.2419 2.00000 141 -6.2310 2.00000 142 -6.2080 2.00000 143 -6.1022 2.00000 144 -6.0844 2.00000 145 -5.9750 2.00000 146 -5.9353 2.00000 147 -5.7452 2.00000 148 -5.7419 2.00000 149 -5.3516 2.00000 150 -5.2549 2.00000 151 -5.2168 2.00000 152 -5.1364 2.00000 153 -4.9291 2.00000 154 -4.8866 2.00000 155 -4.7950 2.00000 156 -4.7709 2.00000 157 -4.7681 2.00000 158 -4.6700 2.00000 159 -4.6411 2.00000 160 -4.5614 2.00000 161 -4.5031 2.00000 162 -4.4976 2.00000 163 -4.4905 2.00000 164 -4.3658 2.00000 165 -4.3415 2.00000 166 -4.3319 2.00000 167 -4.1589 2.00000 168 -4.1215 2.00000 169 -3.8337 2.00000 170 -3.7435 2.00000 171 -3.7419 2.00000 172 -3.6817 2.00000 173 -3.6306 2.00000 174 -3.6244 2.00000 175 -3.5195 2.00000 176 -3.5122 2.00000 177 -3.5099 2.00000 178 -3.4169 2.00000 179 -3.4163 2.00000 180 -3.4057 2.00000 181 -3.3019 2.00000 182 -3.2721 2.00000 183 -3.2357 2.00000 184 -3.2336 2.00000 185 -3.1999 2.00000 186 -3.1731 2.00000 187 -3.1576 2.00000 188 -3.1495 2.00000 189 -3.1105 2.00000 190 -3.1065 2.00000 191 -3.0665 2.00000 192 -3.0091 2.00000 193 -2.9962 2.00000 194 -2.9432 2.00000 195 -2.9122 2.00000 196 -2.8902 2.00000 197 -2.8843 2.00000 198 -2.8347 2.00000 199 -2.7916 2.00000 200 -2.7534 2.00000 201 -2.7234 2.00000 202 -2.6718 2.00000 203 -2.5923 2.00000 204 -2.5901 2.00000 205 -2.5691 2.00000 206 -2.5571 2.00000 207 -2.5506 2.00000 208 -2.4961 2.00000 209 -2.4415 2.00000 210 -2.3933 2.00000 211 -2.3349 2.00000 212 -2.2822 2.00000 213 -2.2471 2.00000 214 -2.2342 2.00000 215 -2.2046 2.00000 216 -2.1986 2.00000 217 -2.1862 2.00000 218 -2.1243 2.00000 219 -2.0579 2.00000 220 -2.0230 2.00000 221 -1.9889 2.00000 222 -1.9695 2.00000 223 -1.9213 2.00000 224 -1.7992 2.00000 225 -1.7806 2.00000 226 -1.7766 2.00000 227 -1.7693 2.00000 228 -1.7092 2.00000 229 -1.5875 2.00000 230 -1.5683 2.00000 231 -1.5305 2.00000 232 -1.5159 2.00000 233 -1.5156 2.00000 234 -1.4550 2.00000 235 -1.3991 2.00000 236 -1.3829 2.00000 237 -1.3219 2.00000 238 -1.2614 2.00000 239 -1.2613 2.00000 240 -1.2384 2.00000 241 -1.2112 2.00000 242 -1.1852 2.00000 243 -1.1623 2.00000 244 -1.1579 2.00000 245 -1.1149 2.00000 246 -1.1116 2.00000 247 -1.0613 2.00000 248 -1.0612 2.00000 249 -1.0492 2.00000 250 -1.0396 2.00000 251 -1.0070 2.00000 252 -0.9915 2.00000 253 -0.9789 2.00000 254 -0.9445 2.00000 255 -0.9422 2.00000 256 -0.9095 2.00000 257 -0.9042 2.00000 258 -0.8894 2.00000 259 -0.8832 2.00000 260 -0.8779 2.00000 261 -0.8612 2.00000 262 -0.8502 2.00000 263 -0.8244 2.00000 264 -0.8009 2.00000 265 -0.7889 2.00000 266 -0.7723 2.00000 267 -0.7609 2.00000 268 -0.7320 2.00000 269 -0.7154 2.00000 270 -0.7030 2.00000 271 -0.6869 2.00000 272 -0.6698 2.00000 273 -0.6572 2.00000 274 -0.6227 2.00000 275 -0.5924 2.00000 276 -0.5693 2.00000 277 -0.5634 2.00000 278 -0.5031 2.00000 279 -0.3679 2.00000 280 -0.3552 2.00000 281 5.2101 0.00000 282 5.3957 0.00000 283 5.4311 0.00000 284 5.9889 0.00000 285 6.5700 0.00000 286 6.6466 0.00000 287 6.8723 0.00000 288 6.9268 0.00000 289 6.9728 0.00000 290 7.0858 0.00000 291 7.1282 0.00000 292 7.1396 0.00000 293 7.2829 0.00000 294 7.3513 0.00000 295 7.3564 0.00000 296 7.3743 0.00000 297 7.3930 0.00000 298 7.4313 0.00000 299 7.4475 0.00000 300 7.5405 0.00000 301 7.5935 0.00000 302 7.7257 0.00000 303 7.7522 0.00000 304 7.7776 0.00000 305 7.8035 0.00000 306 7.8442 0.00000 307 7.8631 0.00000 308 7.8947 0.00000 309 7.8964 0.00000 310 7.9621 0.00000 311 7.9954 0.00000 312 8.0053 0.00000 313 8.0317 0.00000 314 8.0573 0.00000 315 8.0847 0.00000 316 8.0927 0.00000 317 8.1444 0.00000 318 8.1543 0.00000 319 8.1739 0.00000 320 8.2534 0.00000 321 8.2535 0.00000 322 8.2878 0.00000 323 8.3965 0.00000 324 8.4104 0.00000 325 8.4324 0.00000 326 8.4786 0.00000 327 8.5053 0.00000 328 8.5239 0.00000 329 8.5498 0.00000 330 8.5859 0.00000 331 8.6411 0.00000 332 8.6907 0.00000 333 8.7125 0.00000 334 8.7307 0.00000 335 8.7512 0.00000 336 8.7627 0.00000 337 8.7922 0.00000 338 8.8009 0.00000 339 8.8170 0.00000 340 8.8538 0.00000 341 8.8983 0.00000 342 8.9313 0.00000 343 8.9351 0.00000 344 9.0273 0.00000 345 9.0505 0.00000 346 9.0624 0.00000 347 9.0739 0.00000 348 9.1246 0.00000 349 9.1599 0.00000 350 9.1869 0.00000 351 9.2393 0.00000 352 9.2410 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9613 2.00000 2 -27.9613 2.00000 3 -27.6646 2.00000 4 -27.6645 2.00000 5 -27.5507 2.00000 6 -27.5507 2.00000 7 -27.5446 2.00000 8 -27.5445 2.00000 9 -23.4572 2.00000 10 -23.4478 2.00000 11 -23.3896 2.00000 12 -23.3865 2.00000 13 -23.1546 2.00000 14 -23.1491 2.00000 15 -23.0938 2.00000 16 -23.0890 2.00000 17 -19.9714 2.00000 18 -19.9384 2.00000 19 -19.9032 2.00000 20 -19.8607 2.00000 21 -19.7667 2.00000 22 -19.7626 2.00000 23 -19.7287 2.00000 24 -19.7285 2.00000 25 -19.6547 2.00000 26 -19.6373 2.00000 27 -19.6354 2.00000 28 -19.6332 2.00000 29 -19.5775 2.00000 30 -19.5706 2.00000 31 -19.5410 2.00000 32 -19.5336 2.00000 33 -19.5330 2.00000 34 -19.5077 2.00000 35 -19.4853 2.00000 36 -19.4794 2.00000 37 -19.2905 2.00000 38 -19.2582 2.00000 39 -19.2143 2.00000 40 -19.2123 2.00000 41 -19.2030 2.00000 42 -19.1937 2.00000 43 -19.1834 2.00000 44 -19.1773 2.00000 45 -19.1674 2.00000 46 -19.1647 2.00000 47 -19.1030 2.00000 48 -19.0927 2.00000 49 -19.0856 2.00000 50 -19.0465 2.00000 51 -18.9882 2.00000 52 -18.9550 2.00000 53 -18.9532 2.00000 54 -18.9475 2.00000 55 -18.9115 2.00000 56 -18.8947 2.00000 57 -18.8937 2.00000 58 -18.8929 2.00000 59 -18.8428 2.00000 60 -18.8211 2.00000 61 -18.7863 2.00000 62 -18.7635 2.00000 63 -13.4202 2.00000 64 -13.4197 2.00000 65 -12.8449 2.00000 66 -12.8391 2.00000 67 -12.7871 2.00000 68 -12.7856 2.00000 69 -12.7045 2.00000 70 -12.6998 2.00000 71 -11.4776 2.00000 72 -11.4770 2.00000 73 -11.4671 2.00000 74 -11.4651 2.00000 75 -11.4403 2.00000 76 -11.4397 2.00000 77 -11.2000 2.00000 78 -11.1964 2.00000 79 -11.1755 2.00000 80 -11.1707 2.00000 81 -11.1636 2.00000 82 -11.1632 2.00000 83 -11.1351 2.00000 84 -11.1262 2.00000 85 -11.1031 2.00000 86 -11.0977 2.00000 87 -11.0705 2.00000 88 -11.0666 2.00000 89 -11.0487 2.00000 90 -11.0445 2.00000 91 -11.0436 2.00000 92 -11.0427 2.00000 93 -11.0306 2.00000 94 -11.0275 2.00000 95 -9.4198 2.00000 96 -9.2295 2.00000 97 -9.2159 2.00000 98 -9.1109 2.00000 99 -9.0317 2.00000 100 -8.9077 2.00000 101 -8.8978 2.00000 102 -8.7389 2.00000 103 -7.9771 2.00000 104 -7.9025 2.00000 105 -7.8969 2.00000 106 -7.6859 2.00000 107 -7.6840 2.00000 108 -7.6718 2.00000 109 -7.6305 2.00000 110 -7.6020 2.00000 111 -7.5838 2.00000 112 -7.5032 2.00000 113 -7.4863 2.00000 114 -7.4608 2.00000 115 -7.4296 2.00000 116 -7.4091 2.00000 117 -7.3749 2.00000 118 -7.3429 2.00000 119 -7.3131 2.00000 120 -7.2900 2.00000 121 -7.2610 2.00000 122 -7.1745 2.00000 123 -7.1734 2.00000 124 -7.0965 2.00000 125 -7.0476 2.00000 126 -6.9356 2.00000 127 -6.9037 2.00000 128 -6.8917 2.00000 129 -6.7559 2.00000 130 -6.7267 2.00000 131 -6.7032 2.00000 132 -6.6515 2.00000 133 -6.5813 2.00000 134 -6.5735 2.00000 135 -6.5464 2.00000 136 -6.5071 2.00000 137 -6.3896 2.00000 138 -6.3491 2.00000 139 -6.3062 2.00000 140 -6.2852 2.00000 141 -6.2757 2.00000 142 -6.1679 2.00000 143 -6.1479 2.00000 144 -6.1384 2.00000 145 -5.9634 2.00000 146 -5.9468 2.00000 147 -5.7573 2.00000 148 -5.7190 2.00000 149 -5.3464 2.00000 150 -5.2679 2.00000 151 -5.1488 2.00000 152 -5.1250 2.00000 153 -4.9682 2.00000 154 -4.8735 2.00000 155 -4.8130 2.00000 156 -4.8004 2.00000 157 -4.7689 2.00000 158 -4.6521 2.00000 159 -4.6175 2.00000 160 -4.5806 2.00000 161 -4.5504 2.00000 162 -4.5239 2.00000 163 -4.4529 2.00000 164 -4.3603 2.00000 165 -4.3176 2.00000 166 -4.2843 2.00000 167 -4.2266 2.00000 168 -4.2046 2.00000 169 -3.8121 2.00000 170 -3.7916 2.00000 171 -3.7692 2.00000 172 -3.6397 2.00000 173 -3.6066 2.00000 174 -3.5673 2.00000 175 -3.4863 2.00000 176 -3.4518 2.00000 177 -3.4188 2.00000 178 -3.3583 2.00000 179 -3.3575 2.00000 180 -3.3251 2.00000 181 -3.3203 2.00000 182 -3.2553 2.00000 183 -3.2184 2.00000 184 -3.2112 2.00000 185 -3.1861 2.00000 186 -3.1793 2.00000 187 -3.1633 2.00000 188 -3.1498 2.00000 189 -3.1200 2.00000 190 -3.1070 2.00000 191 -3.0815 2.00000 192 -3.0695 2.00000 193 -3.0296 2.00000 194 -2.9803 2.00000 195 -2.9538 2.00000 196 -2.9181 2.00000 197 -2.9156 2.00000 198 -2.8719 2.00000 199 -2.8120 2.00000 200 -2.7914 2.00000 201 -2.7357 2.00000 202 -2.6637 2.00000 203 -2.6409 2.00000 204 -2.6247 2.00000 205 -2.6221 2.00000 206 -2.6086 2.00000 207 -2.5529 2.00000 208 -2.5348 2.00000 209 -2.4154 2.00000 210 -2.4040 2.00000 211 -2.3203 2.00000 212 -2.2806 2.00000 213 -2.2483 2.00000 214 -2.2338 2.00000 215 -2.1979 2.00000 216 -2.1966 2.00000 217 -2.1433 2.00000 218 -2.0358 2.00000 219 -2.0201 2.00000 220 -1.9992 2.00000 221 -1.9690 2.00000 222 -1.9588 2.00000 223 -1.8889 2.00000 224 -1.8041 2.00000 225 -1.7718 2.00000 226 -1.7687 2.00000 227 -1.7438 2.00000 228 -1.7438 2.00000 229 -1.5590 2.00000 230 -1.5567 2.00000 231 -1.5301 2.00000 232 -1.5270 2.00000 233 -1.5129 2.00000 234 -1.4747 2.00000 235 -1.4213 2.00000 236 -1.3996 2.00000 237 -1.3122 2.00000 238 -1.2958 2.00000 239 -1.2616 2.00000 240 -1.2074 2.00000 241 -1.1869 2.00000 242 -1.1673 2.00000 243 -1.1631 2.00000 244 -1.1615 2.00000 245 -1.1382 2.00000 246 -1.1032 2.00000 247 -1.0712 2.00000 248 -1.0472 2.00000 249 -1.0403 2.00000 250 -1.0388 2.00000 251 -0.9998 2.00000 252 -0.9759 2.00000 253 -0.9602 2.00000 254 -0.9580 2.00000 255 -0.9396 2.00000 256 -0.9162 2.00000 257 -0.9100 2.00000 258 -0.9010 2.00000 259 -0.8884 2.00000 260 -0.8794 2.00000 261 -0.8745 2.00000 262 -0.8613 2.00000 263 -0.8405 2.00000 264 -0.8238 2.00000 265 -0.8062 2.00000 266 -0.7880 2.00000 267 -0.7541 2.00000 268 -0.7539 2.00000 269 -0.7338 2.00000 270 -0.7216 2.00000 271 -0.7122 2.00000 272 -0.6565 2.00000 273 -0.6563 2.00000 274 -0.6426 2.00000 275 -0.5791 2.00000 276 -0.5763 2.00000 277 -0.5538 2.00000 278 -0.5520 2.00000 279 -0.3677 2.00000 280 -0.3419 2.00000 281 5.2460 0.00000 282 5.4461 0.00000 283 6.2242 0.00000 284 6.2429 0.00000 285 6.3429 0.00000 286 6.4365 0.00000 287 6.6072 0.00000 288 6.7834 0.00000 289 6.8039 0.00000 290 6.8732 0.00000 291 7.0204 0.00000 292 7.0666 0.00000 293 7.1124 0.00000 294 7.1433 0.00000 295 7.2771 0.00000 296 7.3190 0.00000 297 7.3199 0.00000 298 7.3353 0.00000 299 7.3761 0.00000 300 7.6088 0.00000 301 7.6181 0.00000 302 7.6188 0.00000 303 7.7218 0.00000 304 7.7752 0.00000 305 7.7785 0.00000 306 7.8288 0.00000 307 7.8766 0.00000 308 7.9458 0.00000 309 7.9565 0.00000 310 8.0388 0.00000 311 8.0501 0.00000 312 8.0608 0.00000 313 8.0637 0.00000 314 8.0871 0.00000 315 8.1178 0.00000 316 8.1930 0.00000 317 8.2292 0.00000 318 8.2392 0.00000 319 8.2613 0.00000 320 8.2945 0.00000 321 8.3362 0.00000 322 8.4025 0.00000 323 8.4174 0.00000 324 8.4379 0.00000 325 8.4805 0.00000 326 8.5058 0.00000 327 8.5412 0.00000 328 8.5818 0.00000 329 8.5852 0.00000 330 8.5855 0.00000 331 8.5969 0.00000 332 8.7615 0.00000 333 8.7756 0.00000 334 8.7817 0.00000 335 8.7904 0.00000 336 8.8011 0.00000 337 8.8372 0.00000 338 8.8781 0.00000 339 8.9012 0.00000 340 8.9068 0.00000 341 8.9178 0.00000 342 8.9611 0.00000 343 8.9757 0.00000 344 8.9804 0.00000 345 9.0757 0.00000 346 9.0872 0.00000 347 9.1067 0.00000 348 9.1135 0.00000 349 9.1296 0.00000 350 9.1322 0.00000 351 9.2398 0.00000 352 9.2765 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9613 2.00000 2 -27.9613 2.00000 3 -27.6646 2.00000 4 -27.6646 2.00000 5 -27.5507 2.00000 6 -27.5507 2.00000 7 -27.5446 2.00000 8 -27.5445 2.00000 9 -23.4565 2.00000 10 -23.4486 2.00000 11 -23.3905 2.00000 12 -23.3856 2.00000 13 -23.1551 2.00000 14 -23.1486 2.00000 15 -23.0933 2.00000 16 -23.0896 2.00000 17 -19.9712 2.00000 18 -19.9387 2.00000 19 -19.9032 2.00000 20 -19.8613 2.00000 21 -19.7641 2.00000 22 -19.7613 2.00000 23 -19.7314 2.00000 24 -19.7301 2.00000 25 -19.6502 2.00000 26 -19.6400 2.00000 27 -19.6393 2.00000 28 -19.6327 2.00000 29 -19.5737 2.00000 30 -19.5731 2.00000 31 -19.5430 2.00000 32 -19.5339 2.00000 33 -19.5293 2.00000 34 -19.5114 2.00000 35 -19.4825 2.00000 36 -19.4802 2.00000 37 -19.2872 2.00000 38 -19.2612 2.00000 39 -19.2173 2.00000 40 -19.2092 2.00000 41 -19.2054 2.00000 42 -19.1940 2.00000 43 -19.1857 2.00000 44 -19.1756 2.00000 45 -19.1674 2.00000 46 -19.1660 2.00000 47 -19.0988 2.00000 48 -19.0903 2.00000 49 -19.0818 2.00000 50 -19.0533 2.00000 51 -18.9895 2.00000 52 -18.9553 2.00000 53 -18.9521 2.00000 54 -18.9479 2.00000 55 -18.9121 2.00000 56 -18.8953 2.00000 57 -18.8934 2.00000 58 -18.8918 2.00000 59 -18.8425 2.00000 60 -18.8215 2.00000 61 -18.7865 2.00000 62 -18.7636 2.00000 63 -13.4201 2.00000 64 -13.4198 2.00000 65 -12.8423 2.00000 66 -12.8420 2.00000 67 -12.7865 2.00000 68 -12.7860 2.00000 69 -12.7021 2.00000 70 -12.7019 2.00000 71 -11.4776 2.00000 72 -11.4773 2.00000 73 -11.4665 2.00000 74 -11.4657 2.00000 75 -11.4401 2.00000 76 -11.4398 2.00000 77 -11.1984 2.00000 78 -11.1984 2.00000 79 -11.1746 2.00000 80 -11.1741 2.00000 81 -11.1624 2.00000 82 -11.1619 2.00000 83 -11.1312 2.00000 84 -11.1312 2.00000 85 -11.1001 2.00000 86 -11.1000 2.00000 87 -11.0685 2.00000 88 -11.0685 2.00000 89 -11.0469 2.00000 90 -11.0466 2.00000 91 -11.0433 2.00000 92 -11.0431 2.00000 93 -11.0290 2.00000 94 -11.0289 2.00000 95 -9.4202 2.00000 96 -9.2286 2.00000 97 -9.2137 2.00000 98 -9.1038 2.00000 99 -9.0346 2.00000 100 -8.9174 2.00000 101 -8.8994 2.00000 102 -8.7343 2.00000 103 -7.9760 2.00000 104 -7.9054 2.00000 105 -7.8947 2.00000 106 -7.6953 2.00000 107 -7.6902 2.00000 108 -7.6438 2.00000 109 -7.6350 2.00000 110 -7.6017 2.00000 111 -7.5737 2.00000 112 -7.5625 2.00000 113 -7.4959 2.00000 114 -7.4284 2.00000 115 -7.4032 2.00000 116 -7.3867 2.00000 117 -7.3736 2.00000 118 -7.3704 2.00000 119 -7.2994 2.00000 120 -7.2850 2.00000 121 -7.2606 2.00000 122 -7.1873 2.00000 123 -7.1804 2.00000 124 -7.0958 2.00000 125 -7.0565 2.00000 126 -6.9294 2.00000 127 -6.8978 2.00000 128 -6.8909 2.00000 129 -6.7583 2.00000 130 -6.7331 2.00000 131 -6.7048 2.00000 132 -6.6784 2.00000 133 -6.5736 2.00000 134 -6.5579 2.00000 135 -6.5396 2.00000 136 -6.5337 2.00000 137 -6.3725 2.00000 138 -6.3124 2.00000 139 -6.3090 2.00000 140 -6.3090 2.00000 141 -6.2721 2.00000 142 -6.1618 2.00000 143 -6.1543 2.00000 144 -6.1482 2.00000 145 -5.9595 2.00000 146 -5.9490 2.00000 147 -5.7464 2.00000 148 -5.7308 2.00000 149 -5.3209 2.00000 150 -5.2784 2.00000 151 -5.1533 2.00000 152 -5.1466 2.00000 153 -4.9234 2.00000 154 -4.9198 2.00000 155 -4.8126 2.00000 156 -4.7728 2.00000 157 -4.7416 2.00000 158 -4.7158 2.00000 159 -4.5820 2.00000 160 -4.5645 2.00000 161 -4.5608 2.00000 162 -4.5353 2.00000 163 -4.4206 2.00000 164 -4.4109 2.00000 165 -4.3164 2.00000 166 -4.2911 2.00000 167 -4.2310 2.00000 168 -4.1997 2.00000 169 -3.8197 2.00000 170 -3.7948 2.00000 171 -3.7589 2.00000 172 -3.6215 2.00000 173 -3.5995 2.00000 174 -3.5900 2.00000 175 -3.4995 2.00000 176 -3.4360 2.00000 177 -3.3937 2.00000 178 -3.3568 2.00000 179 -3.3533 2.00000 180 -3.3502 2.00000 181 -3.3305 2.00000 182 -3.2404 2.00000 183 -3.2279 2.00000 184 -3.2240 2.00000 185 -3.1925 2.00000 186 -3.1773 2.00000 187 -3.1675 2.00000 188 -3.1310 2.00000 189 -3.1177 2.00000 190 -3.1009 2.00000 191 -3.0835 2.00000 192 -3.0503 2.00000 193 -3.0455 2.00000 194 -2.9585 2.00000 195 -2.9437 2.00000 196 -2.9305 2.00000 197 -2.8996 2.00000 198 -2.8590 2.00000 199 -2.7985 2.00000 200 -2.7936 2.00000 201 -2.7360 2.00000 202 -2.7292 2.00000 203 -2.6426 2.00000 204 -2.6379 2.00000 205 -2.6141 2.00000 206 -2.5887 2.00000 207 -2.5558 2.00000 208 -2.5475 2.00000 209 -2.4090 2.00000 210 -2.3776 2.00000 211 -2.3088 2.00000 212 -2.2841 2.00000 213 -2.2541 2.00000 214 -2.2469 2.00000 215 -2.1914 2.00000 216 -2.1751 2.00000 217 -2.1677 2.00000 218 -2.0504 2.00000 219 -2.0363 2.00000 220 -1.9771 2.00000 221 -1.9763 2.00000 222 -1.9492 2.00000 223 -1.8965 2.00000 224 -1.8009 2.00000 225 -1.7803 2.00000 226 -1.7696 2.00000 227 -1.7569 2.00000 228 -1.7482 2.00000 229 -1.5611 2.00000 230 -1.5505 2.00000 231 -1.5363 2.00000 232 -1.5222 2.00000 233 -1.4877 2.00000 234 -1.4755 2.00000 235 -1.4252 2.00000 236 -1.3919 2.00000 237 -1.3170 2.00000 238 -1.3063 2.00000 239 -1.2582 2.00000 240 -1.2052 2.00000 241 -1.1820 2.00000 242 -1.1755 2.00000 243 -1.1640 2.00000 244 -1.1606 2.00000 245 -1.1211 2.00000 246 -1.1163 2.00000 247 -1.0830 2.00000 248 -1.0422 2.00000 249 -1.0364 2.00000 250 -1.0112 2.00000 251 -1.0110 2.00000 252 -0.9914 2.00000 253 -0.9776 2.00000 254 -0.9721 2.00000 255 -0.9556 2.00000 256 -0.9229 2.00000 257 -0.8966 2.00000 258 -0.8881 2.00000 259 -0.8831 2.00000 260 -0.8681 2.00000 261 -0.8623 2.00000 262 -0.8349 2.00000 263 -0.8205 2.00000 264 -0.8096 2.00000 265 -0.8049 2.00000 266 -0.7913 2.00000 267 -0.7802 2.00000 268 -0.7776 2.00000 269 -0.7255 2.00000 270 -0.7185 2.00000 271 -0.7027 2.00000 272 -0.6853 2.00000 273 -0.6508 2.00000 274 -0.6461 2.00000 275 -0.6117 2.00000 276 -0.5779 2.00000 277 -0.5670 2.00000 278 -0.4971 2.00000 279 -0.3678 2.00000 280 -0.3593 2.00000 281 5.4179 0.00000 282 5.6744 0.00000 283 5.8049 0.00000 284 5.8783 0.00000 285 6.4068 0.00000 286 6.4796 0.00000 287 6.6147 0.00000 288 6.7627 0.00000 289 6.7719 0.00000 290 6.9085 0.00000 291 7.0853 0.00000 292 7.0939 0.00000 293 7.1873 0.00000 294 7.2666 0.00000 295 7.3106 0.00000 296 7.3438 0.00000 297 7.3726 0.00000 298 7.4590 0.00000 299 7.5188 0.00000 300 7.5217 0.00000 301 7.5934 0.00000 302 7.6306 0.00000 303 7.6440 0.00000 304 7.7869 0.00000 305 7.8283 0.00000 306 7.8308 0.00000 307 7.9064 0.00000 308 7.9133 0.00000 309 7.9238 0.00000 310 7.9552 0.00000 311 8.0346 0.00000 312 8.0465 0.00000 313 8.0659 0.00000 314 8.1068 0.00000 315 8.1328 0.00000 316 8.1773 0.00000 317 8.2110 0.00000 318 8.2226 0.00000 319 8.2536 0.00000 320 8.2585 0.00000 321 8.3756 0.00000 322 8.3878 0.00000 323 8.4012 0.00000 324 8.4393 0.00000 325 8.4812 0.00000 326 8.4908 0.00000 327 8.5084 0.00000 328 8.5319 0.00000 329 8.5603 0.00000 330 8.5757 0.00000 331 8.6410 0.00000 332 8.6500 0.00000 333 8.6668 0.00000 334 8.7251 0.00000 335 8.7798 0.00000 336 8.7994 0.00000 337 8.8090 0.00000 338 8.8242 0.00000 339 8.8611 0.00000 340 8.9209 0.00000 341 8.9382 0.00000 342 9.0046 0.00000 343 9.0565 0.00000 344 9.0625 0.00000 345 9.1054 0.00000 346 9.1220 0.00000 347 9.1487 0.00000 348 9.1648 0.00000 349 9.1695 0.00000 350 9.1896 0.00000 351 9.2000 0.00000 352 9.2918 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9613 2.00000 2 -27.9613 2.00000 3 -27.6646 2.00000 4 -27.6645 2.00000 5 -27.5507 2.00000 6 -27.5507 2.00000 7 -27.5446 2.00000 8 -27.5445 2.00000 9 -23.4557 2.00000 10 -23.4494 2.00000 11 -23.3914 2.00000 12 -23.3848 2.00000 13 -23.1557 2.00000 14 -23.1481 2.00000 15 -23.0928 2.00000 16 -23.0902 2.00000 17 -19.9717 2.00000 18 -19.9381 2.00000 19 -19.9037 2.00000 20 -19.8603 2.00000 21 -19.7622 2.00000 22 -19.7614 2.00000 23 -19.7351 2.00000 24 -19.7304 2.00000 25 -19.6451 2.00000 26 -19.6426 2.00000 27 -19.6408 2.00000 28 -19.6323 2.00000 29 -19.5745 2.00000 30 -19.5730 2.00000 31 -19.5447 2.00000 32 -19.5294 2.00000 33 -19.5293 2.00000 34 -19.5157 2.00000 35 -19.4829 2.00000 36 -19.4783 2.00000 37 -19.2835 2.00000 38 -19.2633 2.00000 39 -19.2233 2.00000 40 -19.2081 2.00000 41 -19.2038 2.00000 42 -19.1940 2.00000 43 -19.1880 2.00000 44 -19.1735 2.00000 45 -19.1678 2.00000 46 -19.1678 2.00000 47 -19.0934 2.00000 48 -19.0878 2.00000 49 -19.0796 2.00000 50 -19.0584 2.00000 51 -18.9895 2.00000 52 -18.9552 2.00000 53 -18.9531 2.00000 54 -18.9485 2.00000 55 -18.9128 2.00000 56 -18.8958 2.00000 57 -18.8922 2.00000 58 -18.8915 2.00000 59 -18.8419 2.00000 60 -18.8219 2.00000 61 -18.7868 2.00000 62 -18.7635 2.00000 63 -13.4205 2.00000 64 -13.4194 2.00000 65 -12.8446 2.00000 66 -12.8395 2.00000 67 -12.7877 2.00000 68 -12.7847 2.00000 69 -12.7044 2.00000 70 -12.6996 2.00000 71 -11.4776 2.00000 72 -11.4774 2.00000 73 -11.4679 2.00000 74 -11.4643 2.00000 75 -11.4401 2.00000 76 -11.4399 2.00000 77 -11.1999 2.00000 78 -11.1965 2.00000 79 -11.1751 2.00000 80 -11.1716 2.00000 81 -11.1644 2.00000 82 -11.1627 2.00000 83 -11.1358 2.00000 84 -11.1255 2.00000 85 -11.1027 2.00000 86 -11.0987 2.00000 87 -11.0710 2.00000 88 -11.0661 2.00000 89 -11.0490 2.00000 90 -11.0442 2.00000 91 -11.0440 2.00000 92 -11.0424 2.00000 93 -11.0307 2.00000 94 -11.0273 2.00000 95 -9.4205 2.00000 96 -9.2266 2.00000 97 -9.2112 2.00000 98 -9.0954 2.00000 99 -9.0418 2.00000 100 -8.9192 2.00000 101 -8.9075 2.00000 102 -8.7293 2.00000 103 -7.9778 2.00000 104 -7.9040 2.00000 105 -7.8932 2.00000 106 -7.7071 2.00000 107 -7.6769 2.00000 108 -7.6543 2.00000 109 -7.6338 2.00000 110 -7.6121 2.00000 111 -7.5944 2.00000 112 -7.5025 2.00000 113 -7.4959 2.00000 114 -7.4529 2.00000 115 -7.4241 2.00000 116 -7.3892 2.00000 117 -7.3668 2.00000 118 -7.3213 2.00000 119 -7.3055 2.00000 120 -7.2753 2.00000 121 -7.2736 2.00000 122 -7.2140 2.00000 123 -7.1772 2.00000 124 -7.1079 2.00000 125 -7.0443 2.00000 126 -6.9212 2.00000 127 -6.8917 2.00000 128 -6.8763 2.00000 129 -6.7715 2.00000 130 -6.7640 2.00000 131 -6.6958 2.00000 132 -6.6349 2.00000 133 -6.6161 2.00000 134 -6.6155 2.00000 135 -6.5232 2.00000 136 -6.4983 2.00000 137 -6.3479 2.00000 138 -6.3138 2.00000 139 -6.3106 2.00000 140 -6.3104 2.00000 141 -6.2710 2.00000 142 -6.1867 2.00000 143 -6.1476 2.00000 144 -6.1368 2.00000 145 -5.9743 2.00000 146 -5.9311 2.00000 147 -5.7444 2.00000 148 -5.7387 2.00000 149 -5.3313 2.00000 150 -5.2205 2.00000 151 -5.1952 2.00000 152 -5.1432 2.00000 153 -4.9430 2.00000 154 -4.9116 2.00000 155 -4.8123 2.00000 156 -4.7950 2.00000 157 -4.7579 2.00000 158 -4.6517 2.00000 159 -4.5983 2.00000 160 -4.5564 2.00000 161 -4.5512 2.00000 162 -4.5438 2.00000 163 -4.4600 2.00000 164 -4.3984 2.00000 165 -4.3115 2.00000 166 -4.2989 2.00000 167 -4.2262 2.00000 168 -4.2059 2.00000 169 -3.8123 2.00000 170 -3.7946 2.00000 171 -3.7735 2.00000 172 -3.6260 2.00000 173 -3.6111 2.00000 174 -3.5614 2.00000 175 -3.4789 2.00000 176 -3.4237 2.00000 177 -3.3867 2.00000 178 -3.3834 2.00000 179 -3.3530 2.00000 180 -3.3436 2.00000 181 -3.3178 2.00000 182 -3.2714 2.00000 183 -3.2400 2.00000 184 -3.2142 2.00000 185 -3.1768 2.00000 186 -3.1651 2.00000 187 -3.1631 2.00000 188 -3.1416 2.00000 189 -3.1074 2.00000 190 -3.0966 2.00000 191 -3.0832 2.00000 192 -3.0531 2.00000 193 -3.0358 2.00000 194 -2.9774 2.00000 195 -2.9589 2.00000 196 -2.9549 2.00000 197 -2.8993 2.00000 198 -2.8326 2.00000 199 -2.8140 2.00000 200 -2.7813 2.00000 201 -2.7293 2.00000 202 -2.7132 2.00000 203 -2.6441 2.00000 204 -2.6412 2.00000 205 -2.6195 2.00000 206 -2.5725 2.00000 207 -2.5521 2.00000 208 -2.5409 2.00000 209 -2.4460 2.00000 210 -2.3654 2.00000 211 -2.2944 2.00000 212 -2.2906 2.00000 213 -2.2582 2.00000 214 -2.2476 2.00000 215 -2.1925 2.00000 216 -2.1708 2.00000 217 -2.1655 2.00000 218 -2.0612 2.00000 219 -2.0157 2.00000 220 -1.9924 2.00000 221 -1.9752 2.00000 222 -1.9629 2.00000 223 -1.8993 2.00000 224 -1.7967 2.00000 225 -1.7911 2.00000 226 -1.7742 2.00000 227 -1.7707 2.00000 228 -1.7442 2.00000 229 -1.5546 2.00000 230 -1.5487 2.00000 231 -1.5372 2.00000 232 -1.5200 2.00000 233 -1.4753 2.00000 234 -1.4734 2.00000 235 -1.4164 2.00000 236 -1.3892 2.00000 237 -1.3175 2.00000 238 -1.2949 2.00000 239 -1.2472 2.00000 240 -1.2387 2.00000 241 -1.2046 2.00000 242 -1.1992 2.00000 243 -1.1643 2.00000 244 -1.1568 2.00000 245 -1.1345 2.00000 246 -1.1244 2.00000 247 -1.0628 2.00000 248 -1.0571 2.00000 249 -1.0313 2.00000 250 -1.0084 2.00000 251 -1.0047 2.00000 252 -0.9831 2.00000 253 -0.9515 2.00000 254 -0.9355 2.00000 255 -0.9283 2.00000 256 -0.9152 2.00000 257 -0.9142 2.00000 258 -0.9114 2.00000 259 -0.8854 2.00000 260 -0.8633 2.00000 261 -0.8587 2.00000 262 -0.8476 2.00000 263 -0.8469 2.00000 264 -0.8203 2.00000 265 -0.8108 2.00000 266 -0.7900 2.00000 267 -0.7620 2.00000 268 -0.7498 2.00000 269 -0.7269 2.00000 270 -0.7254 2.00000 271 -0.7049 2.00000 272 -0.6651 2.00000 273 -0.6554 2.00000 274 -0.6499 2.00000 275 -0.6333 2.00000 276 -0.6012 2.00000 277 -0.5574 2.00000 278 -0.4979 2.00000 279 -0.3598 2.00000 280 -0.3567 2.00000 281 5.5100 0.00000 282 5.6971 0.00000 283 5.9458 0.00000 284 5.9983 0.00000 285 6.0595 0.00000 286 6.2120 0.00000 287 6.3830 0.00000 288 6.6992 0.00000 289 6.9917 0.00000 290 7.0164 0.00000 291 7.1768 0.00000 292 7.2151 0.00000 293 7.2357 0.00000 294 7.3039 0.00000 295 7.3335 0.00000 296 7.3779 0.00000 297 7.3951 0.00000 298 7.4053 0.00000 299 7.4579 0.00000 300 7.5800 0.00000 301 7.6053 0.00000 302 7.6606 0.00000 303 7.7639 0.00000 304 7.7762 0.00000 305 7.7817 0.00000 306 7.8482 0.00000 307 7.8807 0.00000 308 7.8931 0.00000 309 7.9284 0.00000 310 7.9984 0.00000 311 8.0033 0.00000 312 8.0716 0.00000 313 8.0818 0.00000 314 8.1242 0.00000 315 8.1386 0.00000 316 8.1449 0.00000 317 8.1694 0.00000 318 8.2364 0.00000 319 8.2468 0.00000 320 8.2693 0.00000 321 8.3039 0.00000 322 8.3367 0.00000 323 8.3845 0.00000 324 8.4090 0.00000 325 8.4113 0.00000 326 8.4475 0.00000 327 8.4778 0.00000 328 8.5550 0.00000 329 8.5748 0.00000 330 8.5849 0.00000 331 8.6172 0.00000 332 8.6503 0.00000 333 8.7174 0.00000 334 8.7583 0.00000 335 8.7929 0.00000 336 8.7966 0.00000 337 8.8040 0.00000 338 8.8648 0.00000 339 8.8691 0.00000 340 8.9020 0.00000 341 8.9188 0.00000 342 8.9307 0.00000 343 8.9371 0.00000 344 9.0680 0.00000 345 9.0758 0.00000 346 9.1298 0.00000 347 9.1846 0.00000 348 9.2240 0.00000 349 9.2451 0.00000 350 9.2579 0.00000 351 9.2727 0.00000 352 9.2778 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.158 -2.165 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.719 0.000 -0.000 -16.473 0.000 -0.000 -0.001 -0.001 0.000 -16.722 0.001 0.000 -16.476 0.001 -0.001 -0.002 -0.000 0.001 -16.721 -0.000 0.001 -16.475 0.000 0.000 -16.473 0.000 -0.000 -16.224 0.000 -0.000 -0.001 -0.001 0.000 -16.476 0.001 0.000 -16.227 0.001 -0.001 -0.002 -0.000 0.001 -16.475 -0.000 0.001 -16.226 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.026 0.000 0.019 0.027 0.000 0.000 0.001 -0.001 0.001 -0.006 0.226 0.000 0.087 0.016 0.000 -0.076 -0.002 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.431 0.000 0.000 -1.399 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.018 0.087 0.000 3.234 0.004 0.000 -1.242 0.006 0.000 0.000 0.034 -0.013 -0.005 -0.026 0.016 0.000 0.004 3.332 0.000 0.006 -1.324 0.000 0.000 -0.018 -0.008 -0.011 0.000 0.000 -1.399 0.000 0.000 1.379 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.019 -0.076 0.000 -1.242 0.006 0.000 1.260 -0.017 0.000 0.000 -0.027 0.014 0.004 0.027 -0.002 0.000 0.006 -1.324 0.000 -0.017 1.327 0.000 0.000 0.014 0.008 0.012 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.034 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.000 0.000 -0.005 -0.011 0.000 0.004 0.012 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998325 Edisp (eV): -12.73081 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.93977 1160.93977 1160.93977 Ewald -5449.26766 -8342.96093 -7268.45428 -0.00000 0.00000 389.38224 Hartree 5817.42846 3863.57877 4343.20656 0.00001 -0.00000 259.31935 E(xc) -2509.75269 -2514.20491 -2510.80509 0.00015 0.00003 1.24645 Local -8662.56918 -4020.16559 -5365.73346 0.00172 0.00000 -626.33526 n-local -688.36461 -696.90412 -688.02091 -0.01439 -0.00014 -1.95438 augment 157.47049 170.44109 155.87174 -0.00094 -0.00020 -0.55078 Kinetic 10187.79898 10393.93837 10186.41263 0.06336 0.00128 -21.25850 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.86378 -14.97665 -13.65934 -0.00000 0.00000 0.37512 ------------------------------------------------------------------------------------- Total -0.18022 -0.31421 -0.24237 0.00000 0.00000 0.22424 in kB -0.19413 -0.33847 -0.26108 0.00000 0.00000 0.24155 external pressure = -0.26 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.36 direct lattice vectors reciprocal lattice vectors 19.734803024 0.000000000 -0.101116346 0.050695610 -0.062531783 0.004627025 9.867401512 7.995933833 -0.050558173 0.000000000 0.125063566 0.000000000 -0.860692674 0.000000000 9.430106905 0.000543595 0.000000000 0.106092951 length of vectors 19.735062070 12.700516784 9.469303465 0.080632984 0.125063566 0.106094343 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.704E-05 0.478E+02 0.127E+03 0.279E-11 -.483E+02 0.604E+00 0.000E+00 0.506E+00 -.933E-03 0.127E-06 0.710E-03 0.128E+03 -.704E-05 -.478E+02 -.127E+03 -.191E-11 0.483E+02 -.604E+00 0.000E+00 -.506E+00 0.933E-03 -.127E-06 -.710E-03 -.133E+03 0.129E-05 0.585E+02 0.132E+03 0.686E-11 -.586E+02 0.557E+00 0.000E+00 0.116E+00 0.167E-02 -.526E-07 0.524E-03 0.133E+03 -.129E-05 -.585E+02 -.132E+03 -.501E-11 0.586E+02 -.557E+00 0.000E+00 -.116E+00 -.167E-02 0.526E-07 -.524E-03 -.366E+02 -.791E+02 -.637E+02 0.361E+02 0.785E+02 0.643E+02 0.484E+00 0.587E+00 -.457E+00 0.218E-02 -.492E-02 0.162E-02 0.366E+02 -.791E+02 0.637E+02 -.361E+02 0.785E+02 -.643E+02 -.484E+00 0.587E+00 0.457E+00 -.218E-02 -.492E-02 -.162E-02 0.366E+02 0.791E+02 0.637E+02 -.361E+02 -.785E+02 -.643E+02 -.484E+00 -.587E+00 0.457E+00 -.218E-02 0.492E-02 -.162E-02 -.366E+02 0.791E+02 -.637E+02 0.361E+02 -.785E+02 0.643E+02 0.484E+00 -.587E+00 -.457E+00 0.218E-02 0.492E-02 0.162E-02 -.677E-12 -.248E-13 -.219E-11 0.273E-11 0.188E-11 -.305E-11 0.000E+00 0.000E+00 0.000E+00 0.206E-11 0.168E-11 0.965E-12 0.377E-13 0.525E-13 0.959E-14 0.338E-12 0.170E-12 0.496E-12 -.252E-28 0.000E+00 0.000E+00 -.494E-12 -.639E-12 -.126E-11 -.548E-13 -.965E-14 -.190E-13 0.187E-12 -.941E-12 -.660E-12 0.394E-28 0.000E+00 0.000E+00 0.546E-12 0.132E-11 0.849E-12 -.500E-12 -.343E-12 0.186E-11 0.879E-12 0.109E-11 0.346E-12 -.655E-28 0.000E+00 0.000E+00 -.172E-11 -.144E-11 0.131E-11 -.152E+01 0.135E+01 0.167E+01 0.145E+01 -.123E+01 -.204E+01 0.880E-01 -.970E-01 0.398E+00 -.869E-04 -.543E-04 0.903E-03 0.152E+01 0.135E+01 -.167E+01 -.145E+01 -.123E+01 0.204E+01 -.880E-01 -.970E-01 -.398E+00 0.868E-04 -.543E-04 -.903E-03 0.152E+01 -.135E+01 -.167E+01 -.145E+01 0.123E+01 0.204E+01 -.880E-01 0.970E-01 -.398E+00 0.869E-04 0.543E-04 -.903E-03 -.152E+01 -.135E+01 0.167E+01 0.145E+01 0.123E+01 -.204E+01 0.880E-01 0.970E-01 0.398E+00 -.868E-04 0.543E-04 0.903E-03 -.540E+02 -.566E-01 -.310E+01 0.530E+02 -.167E+01 0.380E+01 0.100E+01 0.175E+01 -.720E+00 -.237E-02 -.143E-02 0.681E-03 0.540E+02 -.566E-01 0.310E+01 -.530E+02 -.167E+01 -.380E+01 -.100E+01 0.175E+01 0.720E+00 0.237E-02 -.143E-02 -.681E-03 0.540E+02 0.566E-01 0.310E+01 -.530E+02 0.167E+01 -.380E+01 -.100E+01 -.175E+01 0.720E+00 0.237E-02 0.143E-02 -.681E-03 -.540E+02 0.566E-01 -.310E+01 0.530E+02 0.167E+01 0.380E+01 0.100E+01 -.175E+01 -.720E+00 -.237E-02 0.143E-02 0.681E-03 0.498E+02 0.358E+01 0.112E+02 -.523E+02 -.227E+01 -.112E+02 0.243E+01 -.133E+01 -.520E-02 -.103E-02 -.179E-02 -.111E-03 -.498E+02 0.358E+01 -.112E+02 0.523E+02 -.227E+01 0.112E+02 -.243E+01 -.133E+01 0.520E-02 0.103E-02 -.179E-02 0.111E-03 -.498E+02 -.358E+01 -.112E+02 0.523E+02 0.227E+01 0.112E+02 -.243E+01 0.133E+01 0.520E-02 0.103E-02 0.179E-02 0.111E-03 0.498E+02 -.358E+01 0.112E+02 -.523E+02 0.227E+01 -.112E+02 0.243E+01 0.133E+01 -.520E-02 -.103E-02 0.179E-02 -.111E-03 0.112E+02 -.356E-05 -.532E+02 -.116E+02 0.312E-11 0.534E+02 0.395E+00 0.000E+00 -.247E+00 -.544E-02 -.276E-07 0.377E-03 -.112E+02 0.356E-05 0.532E+02 0.116E+02 -.143E-11 -.534E+02 -.395E+00 0.000E+00 0.247E+00 0.544E-02 0.276E-07 -.377E-03 0.336E+02 0.146E-05 0.728E+02 -.342E+02 -.136E-10 -.733E+02 0.642E+00 0.000E+00 0.551E+00 0.130E-02 -.180E-06 0.713E-02 -.336E+02 -.146E-05 -.728E+02 0.342E+02 0.131E-10 0.733E+02 -.642E+00 0.000E+00 -.551E+00 -.130E-02 0.180E-06 -.713E-02 0.188E+02 -.792E+02 0.294E+02 -.191E+02 0.793E+02 -.298E+02 0.320E+00 -.829E-01 0.276E+00 -.289E-02 -.676E-03 -.189E-03 -.188E+02 -.792E+02 -.294E+02 0.191E+02 0.793E+02 0.298E+02 -.320E+00 -.829E-01 -.276E+00 0.289E-02 -.676E-03 0.189E-03 -.188E+02 0.792E+02 -.294E+02 0.191E+02 -.793E+02 0.298E+02 -.320E+00 0.829E-01 -.276E+00 0.289E-02 0.676E-03 0.189E-03 0.188E+02 0.792E+02 0.294E+02 -.191E+02 -.793E+02 -.298E+02 0.320E+00 0.829E-01 0.276E+00 -.289E-02 0.676E-03 -.189E-03 0.248E+02 -.218E+03 0.972E+02 -.349E+02 0.253E+03 -.117E+03 0.102E+02 -.357E+02 0.195E+02 0.189E-02 0.203E-02 -.536E-02 -.248E+02 -.218E+03 -.972E+02 0.349E+02 0.253E+03 0.117E+03 -.102E+02 -.357E+02 -.195E+02 -.189E-02 0.203E-02 0.536E-02 -.248E+02 0.218E+03 -.972E+02 0.349E+02 -.253E+03 0.117E+03 -.102E+02 0.357E+02 -.195E+02 -.189E-02 -.203E-02 0.536E-02 0.248E+02 0.218E+03 0.972E+02 -.349E+02 -.253E+03 -.117E+03 0.102E+02 0.357E+02 0.195E+02 0.189E-02 -.203E-02 -.536E-02 0.869E+01 0.227E+03 0.112E+03 -.173E+02 -.263E+03 -.134E+03 0.867E+01 0.363E+02 0.218E+02 -.955E-03 -.429E-03 -.353E-03 -.869E+01 0.227E+03 -.112E+03 0.173E+02 -.263E+03 0.134E+03 -.867E+01 0.363E+02 -.218E+02 0.955E-03 -.429E-03 0.353E-03 -.869E+01 -.227E+03 -.112E+03 0.173E+02 0.263E+03 0.134E+03 -.867E+01 -.363E+02 -.218E+02 0.955E-03 0.429E-03 0.353E-03 0.869E+01 -.227E+03 0.112E+03 -.173E+02 0.263E+03 -.134E+03 0.867E+01 -.363E+02 0.218E+02 -.955E-03 0.429E-03 -.353E-03 0.358E+02 0.439E+01 -.233E+03 -.501E+02 -.518E+01 0.274E+03 0.143E+02 0.770E+00 -.415E+02 -.199E-02 -.228E-02 0.102E-02 -.358E+02 0.439E+01 0.233E+03 0.501E+02 -.518E+01 -.274E+03 -.143E+02 0.770E+00 0.415E+02 0.199E-02 -.228E-02 -.102E-02 -.358E+02 -.439E+01 0.233E+03 0.501E+02 0.518E+01 -.274E+03 -.143E+02 -.770E+00 0.415E+02 0.199E-02 0.228E-02 -.102E-02 0.358E+02 -.439E+01 -.233E+03 -.501E+02 0.518E+01 0.274E+03 0.143E+02 -.770E+00 -.415E+02 -.199E-02 0.228E-02 0.102E-02 -.109E+02 -.201E+03 0.106E+03 0.235E+01 0.235E+03 -.124E+03 0.861E+01 -.339E+02 0.178E+02 0.284E-03 -.740E-03 0.293E-02 0.109E+02 -.201E+03 -.106E+03 -.235E+01 0.235E+03 0.124E+03 -.861E+01 -.339E+02 -.178E+02 -.284E-03 -.740E-03 -.293E-02 0.109E+02 0.201E+03 -.106E+03 -.235E+01 -.235E+03 0.124E+03 -.861E+01 0.339E+02 -.178E+02 -.284E-03 0.740E-03 -.293E-02 -.109E+02 0.201E+03 0.106E+03 0.235E+01 -.235E+03 -.124E+03 0.861E+01 0.339E+02 0.178E+02 0.284E-03 0.740E-03 0.293E-02 0.136E+02 0.197E+03 0.106E+03 -.244E+02 -.229E+03 -.124E+03 0.108E+02 0.324E+02 0.173E+02 0.128E-02 -.359E-02 -.437E-02 -.136E+02 0.197E+03 -.106E+03 0.244E+02 -.229E+03 0.124E+03 -.108E+02 0.324E+02 -.173E+02 -.128E-02 -.359E-02 0.437E-02 -.136E+02 -.197E+03 -.106E+03 0.244E+02 0.229E+03 0.124E+03 -.108E+02 -.324E+02 -.173E+02 -.128E-02 0.359E-02 0.437E-02 0.136E+02 -.197E+03 0.106E+03 -.244E+02 0.229E+03 -.124E+03 0.108E+02 -.324E+02 0.173E+02 0.128E-02 0.359E-02 -.437E-02 0.277E+02 -.140E+01 -.222E+03 -.403E+02 0.219E+01 0.261E+03 0.127E+02 -.766E+00 -.392E+02 0.468E-04 0.157E-02 0.700E-02 -.277E+02 -.140E+01 0.222E+03 0.403E+02 0.219E+01 -.261E+03 -.127E+02 -.766E+00 0.392E+02 -.468E-04 0.157E-02 -.700E-02 -.277E+02 0.140E+01 0.222E+03 0.403E+02 -.219E+01 -.261E+03 -.127E+02 0.766E+00 0.392E+02 -.468E-04 -.157E-02 -.700E-02 0.277E+02 0.140E+01 -.222E+03 -.403E+02 -.219E+01 0.261E+03 0.127E+02 0.766E+00 -.392E+02 0.468E-04 -.157E-02 0.700E-02 -.247E+03 -.495E+02 -.110E+02 0.287E+03 0.561E+02 0.149E+02 -.404E+02 -.658E+01 -.392E+01 -.786E-03 0.711E-03 0.459E-03 0.247E+03 -.495E+02 0.110E+02 -.287E+03 0.561E+02 -.149E+02 0.404E+02 -.658E+01 0.392E+01 0.786E-03 0.710E-03 -.459E-03 0.247E+03 0.495E+02 0.110E+02 -.287E+03 -.561E+02 -.149E+02 0.404E+02 0.658E+01 0.392E+01 0.786E-03 -.711E-03 -.459E-03 -.247E+03 0.495E+02 -.110E+02 0.287E+03 -.561E+02 0.149E+02 -.404E+02 0.658E+01 -.392E+01 -.786E-03 -.710E-03 0.459E-03 -.274E+03 0.195E+02 -.127E+01 0.321E+03 -.210E+02 0.187E+01 -.472E+02 0.147E+01 -.605E+00 -.248E-02 -.549E-03 0.540E-03 0.274E+03 0.195E+02 0.127E+01 -.321E+03 -.210E+02 -.187E+01 0.472E+02 0.147E+01 0.605E+00 0.248E-02 -.548E-03 -.540E-03 0.274E+03 -.195E+02 0.127E+01 -.321E+03 0.210E+02 -.187E+01 0.472E+02 -.147E+01 0.605E+00 0.248E-02 0.549E-03 -.540E-03 -.274E+03 -.195E+02 -.127E+01 0.321E+03 0.210E+02 0.187E+01 -.472E+02 -.147E+01 -.605E+00 -.248E-02 0.548E-03 0.540E-03 -.735E+01 -.132E-05 -.117E+03 -.773E+01 -.697E-11 0.855E+02 0.151E+02 0.000E+00 0.319E+02 -.429E-02 -.523E-07 0.231E-02 0.735E+01 0.132E-05 0.117E+03 0.773E+01 0.808E-11 -.855E+02 -.151E+02 0.000E+00 -.319E+02 0.429E-02 0.523E-07 -.231E-02 -.135E+01 0.624E-05 -.103E+03 -.204E+01 -.621E-12 0.699E+02 0.341E+01 0.271E-19 0.332E+02 -.112E-03 0.149E-07 0.199E-02 0.135E+01 -.624E-05 0.103E+03 0.204E+01 -.136E-11 -.699E+02 -.341E+01 -.271E-19 -.332E+02 0.112E-03 -.149E-07 -.199E-02 0.219E+02 0.524E+02 0.807E+00 -.279E+02 -.198E+02 -.998E+01 0.601E+01 -.326E+02 0.918E+01 0.393E-02 0.353E-02 0.523E-02 -.219E+02 0.524E+02 -.807E+00 0.279E+02 -.198E+02 0.998E+01 -.601E+01 -.326E+02 -.918E+01 -.393E-02 0.353E-02 -.523E-02 -.219E+02 -.524E+02 -.807E+00 0.279E+02 0.198E+02 0.998E+01 -.601E+01 0.326E+02 -.918E+01 -.393E-02 -.353E-02 -.523E-02 0.219E+02 -.524E+02 0.807E+00 -.279E+02 0.198E+02 -.998E+01 0.601E+01 0.326E+02 0.918E+01 0.393E-02 -.353E-02 0.523E-02 0.197E+02 -.109E+03 0.140E+03 -.566E+02 0.104E+03 -.156E+03 0.369E+02 0.547E+01 0.158E+02 -.157E-02 0.177E-04 0.943E-02 -.197E+02 -.109E+03 -.140E+03 0.566E+02 0.104E+03 0.156E+03 -.369E+02 0.547E+01 -.158E+02 0.157E-02 0.178E-04 -.943E-02 -.197E+02 0.109E+03 -.140E+03 0.566E+02 -.104E+03 0.156E+03 -.369E+02 -.547E+01 -.158E+02 0.157E-02 -.177E-04 -.943E-02 0.197E+02 0.109E+03 0.140E+03 -.566E+02 -.104E+03 -.156E+03 0.369E+02 -.547E+01 0.158E+02 -.157E-02 -.178E-04 0.943E-02 0.252E+02 0.110E+03 0.955E+02 -.625E+02 -.985E+02 -.961E+02 0.374E+02 -.113E+02 0.693E+00 -.208E-02 0.220E-02 -.310E-02 -.252E+02 0.110E+03 -.955E+02 0.625E+02 -.985E+02 0.961E+02 -.374E+02 -.113E+02 -.693E+00 0.208E-02 0.220E-02 0.310E-02 -.252E+02 -.110E+03 -.955E+02 0.625E+02 0.985E+02 0.961E+02 -.374E+02 0.113E+02 -.693E+00 0.208E-02 -.220E-02 0.310E-02 0.252E+02 -.110E+03 0.955E+02 -.625E+02 0.985E+02 -.961E+02 0.374E+02 0.113E+02 0.693E+00 -.208E-02 -.220E-02 -.310E-02 -.187E+02 0.342E+02 -.285E+02 0.402E+02 -.125E+02 0.413E+02 -.215E+02 -.217E+02 -.129E+02 -.399E-02 -.357E-02 0.211E-03 0.187E+02 0.342E+02 0.285E+02 -.402E+02 -.125E+02 -.413E+02 0.215E+02 -.217E+02 0.129E+02 0.399E-02 -.357E-02 -.211E-03 0.187E+02 -.342E+02 0.285E+02 -.402E+02 0.125E+02 -.413E+02 0.215E+02 0.217E+02 0.129E+02 0.399E-02 0.357E-02 -.211E-03 -.187E+02 -.342E+02 -.285E+02 0.402E+02 0.125E+02 0.413E+02 -.215E+02 0.217E+02 -.129E+02 -.399E-02 0.357E-02 0.211E-03 0.330E+02 0.277E-05 -.497E+02 -.609E+02 -.249E-11 0.269E+02 0.280E+02 0.271E-19 0.228E+02 0.703E-02 0.410E-06 -.240E-03 -.330E+02 -.277E-05 0.497E+02 0.609E+02 0.222E-11 -.269E+02 -.280E+02 -.271E-19 -.228E+02 -.703E-02 -.410E-06 0.240E-03 -.729E+02 -.856E-05 -.337E+02 0.807E+02 -.125E-11 0.349E+02 -.786E+01 0.000E+00 -.117E+01 0.234E-04 -.207E-07 -.161E-04 0.729E+02 0.856E-05 0.337E+02 -.807E+02 0.127E-11 -.349E+02 0.786E+01 0.000E+00 0.117E+01 -.234E-04 0.207E-07 0.161E-04 0.297E+02 -.203E-06 -.927E+02 -.334E+02 -.184E-11 0.100E+03 0.378E+01 0.339E-20 -.753E+01 -.171E-03 -.461E-07 -.121E-03 -.297E+02 0.203E-06 0.927E+02 0.334E+02 0.199E-11 -.100E+03 -.378E+01 -.339E-20 0.753E+01 0.171E-03 0.461E-07 0.121E-03 -.522E+02 -.883E-07 -.390E+02 0.588E+02 -.222E-12 0.420E+02 -.664E+01 0.212E-21 -.297E+01 -.552E-03 -.916E-09 -.405E-03 0.522E+02 0.883E-07 0.390E+02 -.588E+02 -.952E-13 -.420E+02 0.664E+01 -.212E-21 0.297E+01 0.552E-03 0.917E-09 0.405E-03 0.492E+02 0.270E-05 -.874E+02 -.545E+02 -.125E-12 0.940E+02 0.528E+01 0.000E+00 -.656E+01 0.469E-05 -.147E-08 -.244E-03 -.492E+02 -.270E-05 0.874E+02 0.545E+02 -.678E-13 -.940E+02 -.528E+01 0.000E+00 0.656E+01 -.469E-05 0.147E-08 0.244E-03 -.357E+02 0.277E+02 -.483E+02 0.401E+02 -.297E+02 0.535E+02 -.434E+01 0.196E+01 -.516E+01 -.144E-03 0.355E-03 0.595E-06 0.357E+02 0.277E+02 0.483E+02 -.401E+02 -.297E+02 -.535E+02 0.434E+01 0.196E+01 0.516E+01 0.144E-03 0.355E-03 -.564E-06 0.357E+02 -.277E+02 0.483E+02 -.401E+02 0.297E+02 -.535E+02 0.434E+01 -.196E+01 0.516E+01 0.144E-03 -.355E-03 -.595E-06 -.357E+02 -.277E+02 -.483E+02 0.401E+02 0.297E+02 0.535E+02 -.434E+01 -.196E+01 -.516E+01 -.144E-03 -.355E-03 0.564E-06 0.382E+02 0.659E+02 0.218E+02 -.422E+02 -.720E+02 -.239E+02 0.394E+01 0.615E+01 0.209E+01 -.122E-03 0.541E-04 0.238E-03 -.382E+02 0.659E+02 -.218E+02 0.422E+02 -.720E+02 0.239E+02 -.394E+01 0.615E+01 -.209E+01 0.121E-03 0.544E-04 -.238E-03 -.382E+02 -.659E+02 -.218E+02 0.422E+02 0.720E+02 0.239E+02 -.394E+01 -.615E+01 -.209E+01 0.122E-03 -.541E-04 -.238E-03 0.382E+02 -.659E+02 0.218E+02 -.422E+02 0.720E+02 -.239E+02 0.394E+01 -.615E+01 0.209E+01 -.121E-03 -.544E-04 0.238E-03 -.615E+02 -.170E+02 0.485E+02 0.683E+02 0.164E+02 -.525E+02 -.683E+01 0.653E+00 0.403E+01 0.557E-03 -.503E-04 0.207E-03 0.615E+02 -.170E+02 -.485E+02 -.683E+02 0.164E+02 0.525E+02 0.683E+01 0.653E+00 -.403E+01 -.557E-03 -.503E-04 -.207E-03 0.615E+02 0.170E+02 -.485E+02 -.683E+02 -.164E+02 0.525E+02 0.683E+01 -.653E+00 -.403E+01 -.557E-03 0.503E-04 -.207E-03 -.615E+02 0.170E+02 0.485E+02 0.683E+02 -.164E+02 -.525E+02 -.683E+01 -.653E+00 0.403E+01 0.557E-03 0.503E-04 0.207E-03 -.242E+02 -.459E+02 -.241E+02 0.260E+02 0.495E+02 0.308E+02 -.182E+01 -.356E+01 -.674E+01 -.130E-03 -.123E-03 0.382E-03 0.242E+02 -.459E+02 0.241E+02 -.260E+02 0.495E+02 -.308E+02 0.182E+01 -.356E+01 0.674E+01 0.130E-03 -.123E-03 -.382E-03 0.242E+02 0.459E+02 0.241E+02 -.260E+02 -.495E+02 -.308E+02 0.182E+01 0.356E+01 0.674E+01 0.130E-03 0.123E-03 -.382E-03 -.242E+02 0.459E+02 -.241E+02 0.260E+02 -.495E+02 0.308E+02 -.182E+01 0.356E+01 -.674E+01 -.130E-03 0.123E-03 0.382E-03 -.498E+02 0.232E+02 0.643E+02 0.550E+02 -.230E+02 -.709E+02 -.526E+01 -.310E+00 0.650E+01 -.532E-03 0.439E-03 0.122E-03 0.498E+02 0.232E+02 -.643E+02 -.550E+02 -.230E+02 0.709E+02 0.526E+01 -.310E+00 -.650E+01 0.532E-03 0.439E-03 -.122E-03 0.498E+02 -.232E+02 -.643E+02 -.550E+02 0.230E+02 0.709E+02 0.526E+01 0.310E+00 -.650E+01 0.532E-03 -.439E-03 -.122E-03 -.498E+02 -.232E+02 0.643E+02 0.550E+02 0.230E+02 -.709E+02 -.526E+01 0.310E+00 0.650E+01 -.532E-03 -.439E-03 0.122E-03 -.345E+02 0.544E+02 -.235E+02 0.377E+02 -.589E+02 0.294E+02 -.320E+01 0.446E+01 -.592E+01 -.201E-03 0.165E-03 -.144E-03 0.345E+02 0.544E+02 0.235E+02 -.377E+02 -.589E+02 -.294E+02 0.320E+01 0.446E+01 0.592E+01 0.201E-03 0.165E-03 0.144E-03 0.345E+02 -.544E+02 0.235E+02 -.377E+02 0.589E+02 -.294E+02 0.320E+01 -.446E+01 0.592E+01 0.201E-03 -.165E-03 0.144E-03 -.345E+02 -.544E+02 -.235E+02 0.377E+02 0.589E+02 0.294E+02 -.320E+01 -.446E+01 -.592E+01 -.201E-03 -.165E-03 -.144E-03 -.201E+01 0.802E+02 -.290E+01 0.261E+01 -.879E+02 0.229E+01 -.649E+00 0.765E+01 0.602E+00 -.229E-03 -.379E-04 -.125E-03 0.201E+01 0.802E+02 0.290E+01 -.261E+01 -.879E+02 -.229E+01 0.649E+00 0.765E+01 -.602E+00 0.229E-03 -.379E-04 0.125E-03 0.201E+01 -.802E+02 0.290E+01 -.261E+01 0.879E+02 -.229E+01 0.649E+00 -.765E+01 -.602E+00 0.229E-03 0.379E-04 0.125E-03 -.201E+01 -.802E+02 -.290E+01 0.261E+01 0.879E+02 0.229E+01 -.649E+00 -.765E+01 0.602E+00 -.229E-03 0.379E-04 -.125E-03 0.450E+02 -.117E+02 0.213E+02 -.517E+02 0.135E+02 -.251E+02 0.670E+01 -.187E+01 0.379E+01 -.629E-03 0.164E-03 -.165E-03 -.450E+02 -.117E+02 -.213E+02 0.517E+02 0.135E+02 0.251E+02 -.670E+01 -.187E+01 -.379E+01 0.629E-03 0.164E-03 0.165E-03 -.450E+02 0.117E+02 -.213E+02 0.517E+02 -.135E+02 0.251E+02 -.670E+01 0.187E+01 -.379E+01 0.629E-03 -.164E-03 0.165E-03 0.450E+02 0.117E+02 0.213E+02 -.517E+02 -.135E+02 -.251E+02 0.670E+01 0.187E+01 0.379E+01 -.629E-03 -.164E-03 -.165E-03 -.592E+02 0.459E-06 0.156E+02 0.662E+02 -.634E-12 -.180E+02 -.701E+01 -.169E-20 0.241E+01 0.108E-03 0.734E-07 0.162E-03 0.592E+02 -.459E-06 -.156E+02 -.662E+02 0.711E-12 0.180E+02 0.701E+01 0.169E-20 -.241E+01 -.108E-03 -.734E-07 -.162E-03 0.133E+02 0.499E-06 -.792E+02 -.137E+02 -.118E-13 0.874E+02 0.439E+00 0.000E+00 -.811E+01 0.206E-03 -.159E-07 0.775E-03 -.133E+02 -.499E-06 0.792E+02 0.137E+02 0.698E-12 -.874E+02 -.439E+00 0.000E+00 0.811E+01 -.206E-03 0.159E-07 -.775E-03 ----------------------------------------------------------------------------------------------- -.429E-10 -.377E-10 0.110E-09 -.188E-12 0.186E-12 -.597E-12 0.213E-13 0.799E-14 0.533E-14 0.155E-10 -.720E-11 -.128E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38150 0.00000 3.90859 -0.002979 0.000000 -0.000504 5.49261 0.00000 5.42040 0.002979 0.000000 0.000504 2.97246 0.00000 8.71756 -0.004684 0.000000 0.015387 15.90165 0.00000 0.61143 0.004684 0.000000 -0.015387 22.85191 4.96227 7.82634 0.010337 0.002652 -0.004184 15.75701 4.96227 1.40153 -0.010337 0.002652 0.004184 5.88960 3.03366 1.45209 -0.010337 -0.002652 0.004184 12.98451 3.03366 7.87690 0.010337 -0.002652 -0.004184 9.43706 0.00000 4.66450 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50335 3.99797 4.68977 -0.000000 0.000000 0.000000 14.37076 3.99797 4.63922 -0.000000 0.000000 0.000000 19.54538 4.00610 2.21805 0.016160 0.002395 0.031200 19.06353 4.00610 7.00982 -0.016160 0.002395 -0.031200 9.19613 3.98983 7.06038 -0.016160 -0.002395 -0.031200 9.67798 3.98983 2.26861 0.016160 -0.002395 0.031200 21.19525 5.28314 4.75221 -0.003231 0.010253 -0.000313 17.41366 5.28314 4.47566 0.003231 0.010253 0.000313 7.54626 2.71280 4.52622 0.003231 -0.010253 0.000313 11.32785 2.71280 4.80277 -0.003231 -0.010253 -0.000313 16.94541 2.73085 9.23210 -0.032739 -0.034813 -0.005740 21.66350 2.73085 -0.00422 0.032739 -0.034813 0.005740 11.79610 5.26508 0.04633 0.032739 0.034813 0.005740 7.07801 5.26508 9.28266 -0.032739 0.034813 -0.005740 3.89275 0.00000 2.51252 0.005653 0.000000 -0.006140 14.98136 0.00000 6.81647 -0.005653 0.000000 0.006140 2.23157 0.00000 5.65647 0.004376 0.000000 0.009963 16.64254 0.00000 3.67252 -0.004376 0.000000 -0.009963 23.24786 6.19623 1.19264 -0.011360 0.011214 -0.010794 15.36105 6.19623 8.03523 0.011360 0.011214 0.010794 5.49365 1.79970 8.08579 0.011360 -0.011214 0.010794 13.38046 1.79970 1.24320 -0.011360 -0.011214 -0.010794 20.33332 3.85863 8.57984 -0.028660 0.049675 -0.043547 18.27560 3.85863 0.64803 0.028660 0.049675 0.043547 8.40820 4.13730 0.69859 0.028660 -0.049675 0.043547 10.46591 4.13730 8.63040 -0.028660 -0.049675 -0.043547 20.78583 4.15655 3.88360 -0.001570 -0.026088 0.000695 17.82308 4.15655 5.34427 0.001570 -0.026088 -0.000695 7.95568 3.83939 5.39483 0.001570 0.026088 -0.000695 10.91843 3.83939 3.93416 -0.001570 0.026088 0.000695 20.61722 5.12393 6.09941 -0.039135 -0.014706 0.007137 17.99169 5.12393 3.12846 0.039135 -0.014706 -0.007137 8.12429 2.87200 3.17902 0.039135 0.014706 -0.007137 10.74982 2.87200 6.14997 -0.039135 0.014706 0.007137 20.75017 6.57899 4.13305 -0.006464 0.007618 0.027037 17.85874 6.57899 5.09482 0.006464 0.007618 -0.027037 7.99134 1.41694 5.14538 0.006464 -0.007618 -0.027037 10.88277 1.41694 4.18361 -0.006464 -0.007618 0.027037 20.28417 1.44138 8.84053 -0.012128 -0.038161 -0.029731 18.32475 1.44138 0.38735 0.012128 -0.038161 0.029731 8.45735 6.55455 0.43790 0.012128 0.038161 0.029731 10.41676 6.55455 8.89109 -0.012128 0.038161 -0.029731 21.13002 2.91639 1.37582 -0.002929 0.022677 0.065655 17.47890 2.91639 7.85205 0.002929 0.022677 -0.065655 7.61150 5.07954 7.90261 0.002929 -0.022677 -0.065655 11.26261 5.07954 1.42638 -0.002929 -0.022677 0.065655 22.68079 5.35815 4.85630 0.041923 -0.008400 -0.010691 15.92812 5.35815 4.37157 -0.041923 -0.008400 0.010691 6.06072 2.63778 4.42213 -0.041923 0.008400 0.010691 12.81339 2.63778 4.90686 0.041923 0.008400 -0.010691 3.39809 2.68165 0.10603 0.015502 -0.010633 0.023900 15.47603 2.68165 9.22296 -0.015502 -0.010633 -0.023900 25.34343 5.31428 9.17240 -0.015502 0.010633 -0.023900 13.26549 5.31428 0.05547 0.015502 0.010633 0.023900 0.72634 0.00000 1.95313 0.022619 0.000000 -0.006430 18.14777 0.00000 7.37586 -0.022619 0.000000 0.006430 9.96679 0.00000 6.62160 0.020996 0.000000 0.046283 8.90732 0.00000 2.70739 -0.020996 0.000000 -0.046283 3.56729 2.75202 6.06353 0.002361 -0.005170 -0.010055 15.30682 2.75202 3.26546 -0.002361 -0.005170 0.010055 25.17422 5.24392 3.21490 -0.002361 0.005170 0.010055 13.43469 5.24392 6.01298 0.002361 0.005170 -0.010055 20.25058 5.81291 1.50044 0.021675 0.005269 0.019790 18.35834 5.81291 7.72743 -0.021675 0.005269 -0.019790 8.49094 2.18302 7.77799 -0.021675 -0.005269 -0.019790 10.38318 2.18302 1.55100 0.021675 -0.005269 0.019790 19.74136 2.23657 6.16220 0.027962 0.000300 0.005626 18.86756 2.23657 3.06568 -0.027962 0.000300 -0.005626 9.00015 5.75937 3.11624 -0.027962 -0.000300 -0.005626 9.87396 5.75937 6.21276 0.027962 -0.000300 0.005626 3.60802 2.99241 3.15227 -0.016831 0.000931 -0.002616 15.26609 2.99241 6.17673 0.016831 0.000931 0.002616 25.13349 5.00352 6.12617 0.016831 -0.000931 0.002616 13.47542 5.00352 3.10171 -0.016831 -0.000931 -0.002616 12.20700 0.00000 7.93288 0.050189 0.000000 -0.015656 6.66711 0.00000 1.39611 -0.050189 0.000000 0.015656 1.69811 0.00000 2.11533 -0.076782 0.000000 0.044259 17.17600 0.00000 7.21366 0.076782 0.000000 -0.044259 0.30098 0.00000 2.82833 0.037030 0.000000 -0.052542 18.57313 0.00000 6.50066 -0.037030 0.000000 0.052542 10.87453 0.00000 7.04314 -0.001778 0.000000 -0.048104 7.99958 0.00000 2.28585 0.001778 0.000000 0.048104 9.36046 0.00000 7.38115 -0.009439 0.000000 -0.022429 9.51365 0.00000 1.94784 0.009439 0.000000 0.022429 4.18557 2.44849 6.79726 0.024999 -0.002881 -0.011085 14.68854 2.44849 2.53173 -0.024999 -0.002881 0.011085 24.55594 5.54744 2.48117 -0.024999 0.002881 0.011085 14.05297 5.54744 6.74670 0.024999 0.002881 -0.011085 3.06546 1.93658 5.79974 0.006167 0.014573 0.015978 15.80865 1.93658 3.52925 -0.006167 0.014573 -0.015978 25.67605 6.05936 3.47869 -0.006167 -0.014573 -0.015978 12.93287 6.05936 5.74919 0.006167 -0.014573 0.015978 21.10871 5.73462 1.02045 0.006415 0.013401 0.013643 17.50021 5.73462 8.20742 -0.006415 0.013401 -0.013643 7.63280 2.26132 8.25798 -0.006415 -0.013401 -0.013643 11.24131 2.26132 1.07101 0.006415 -0.013401 0.013643 20.50115 6.25840 2.34768 -0.016977 -0.006663 -0.014518 18.10776 6.25840 6.88019 0.016977 -0.006663 0.014518 8.24036 1.73753 6.93075 0.016977 0.006663 0.014518 10.63375 1.73753 2.39824 -0.016977 0.006663 -0.014518 20.37371 2.26655 5.41963 -0.026623 0.009538 -0.023461 18.23520 2.26655 3.80824 0.026623 0.009538 0.023461 8.36780 5.72939 3.85880 0.026623 -0.009538 0.023461 10.50631 5.72939 5.47019 -0.026623 -0.009538 -0.023461 20.15383 1.69266 6.87135 -0.017265 0.011010 -0.015940 18.45508 1.69266 2.35653 0.017265 0.011010 0.015940 8.58768 6.30328 2.40709 0.017265 -0.011010 0.015940 10.28643 6.30328 6.92190 -0.017265 -0.011010 -0.015940 3.68336 2.00866 3.06892 -0.012747 0.016575 0.001514 15.19075 2.00866 6.26007 0.012747 0.016575 -0.001514 25.05816 5.98728 6.20951 0.012747 -0.016575 -0.001514 13.55076 5.98728 3.01837 -0.012747 -0.016575 0.001514 22.50440 3.21245 2.57594 0.009073 -0.031137 0.019926 16.10451 3.21245 6.65194 -0.009073 -0.031137 -0.019926 6.23711 4.78348 6.70249 -0.009073 0.031137 -0.019926 12.63700 4.78348 2.62650 0.009073 0.031137 0.019926 13.15670 0.00000 7.63760 -0.034672 0.000000 0.013347 5.71741 0.00000 1.69139 0.034672 0.000000 -0.013347 12.18026 0.00000 8.91416 0.026930 0.000000 -0.002444 6.69385 0.00000 0.41483 -0.026930 0.000000 0.002444 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1865019773 eV energy without entropy= -689.1865019773 energy(sigma->0) = -689.18650198 d Force = 0.4048938E-02[ 0.301E-02, 0.509E-02] d Energy = 0.4020739E-02 0.282E-04 d Force = 0.5649748E+00[ 0.562E+00, 0.568E+00] d Ewald =-0.6536157E+00 0.122E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004021 1 .order -0.004026 -0.005164 -0.002887 (g-gl).g = 0.217E-01 g.g = 0.215E-01 gl.gl = 0.192E-01 g(Force) = 0.213E-01 g(Stress)= 0.185E-03 ortho = 0.117E-03 gamma = 1.12925 trial = 0.23895 opt step = 0.54201 (harmonic = 0.54201) maximal distance =0.00818344 next E = -689.188338 (d E = -0.00586) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1139916E-02 (-0.1702531E+00) number of electron 559.9999894 magnetization augmentation part 35.1111116 magnetization free energy = -0.676456832731E+03 energy without entropy= -0.676456832731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3148977E-02 (-0.4002831E-02) number of electron 559.9999894 magnetization augmentation part 35.1080314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0017 1.0017 free energy = -0.676459981708E+03 energy without entropy= -0.676459981708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2878764E-03 (-0.1042116E-03) number of electron 559.9999894 magnetization augmentation part 35.1060573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4268 1.0948 1.7588 free energy = -0.676459693831E+03 energy without entropy= -0.676459693831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7004900E-04 (-0.4795864E-04) number of electron 559.9999894 magnetization augmentation part 35.1061844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4261 2.3240 0.9771 0.9771 free energy = -0.676459623782E+03 energy without entropy= -0.676459623782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1137392E-05 (-0.6844632E-05) number of electron 559.9999894 magnetization augmentation part 35.1061844 magnetization free energy = -0.676459624920E+03 energy without entropy= -0.676459624920E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2340 2 -35.2340 3 -34.9233 4 -34.9233 5 -34.8155 6 -34.8155 7 -34.8155 8 -34.8155 9 -38.8851 10 -38.9834 11 -38.8419 12 -38.8419 13 -38.8388 14 -38.8388 15 -38.8388 16 -38.8388 17 -95.0052 18 -95.0052 19 -95.0052 20 -95.0052 21 -94.7091 22 -94.7091 23 -94.7091 24 -94.7091 25 -93.7437 26 -93.7437 27 -93.2032 28 -93.2032 29 -93.0683 30 -93.0683 31 -93.0683 32 -93.0683 33 -74.2913 34 -74.2913 35 -74.2913 36 -74.2913 37 -74.5344 38 -74.5344 39 -74.5344 40 -74.5344 41 -74.4914 42 -74.4914 43 -74.4914 44 -74.4914 45 -74.6762 46 -74.6762 47 -74.6762 48 -74.6762 49 -74.4449 50 -74.4449 51 -74.4449 52 -74.4449 53 -74.3714 54 -74.3714 55 -74.3714 56 -74.3714 57 -74.5812 58 -74.5812 59 -74.5812 60 -74.5812 61 -74.0461 62 -74.0461 63 -74.0461 64 -74.0461 65 -75.0034 66 -75.0034 67 -74.6562 68 -74.6562 69 -74.9194 70 -74.9194 71 -74.9194 72 -74.9194 73 -74.7420 74 -74.7420 75 -74.7420 76 -74.7420 77 -75.2137 78 -75.2137 79 -75.2137 80 -75.2137 81 -74.9544 82 -74.9544 83 -74.9544 84 -74.9544 85 -74.9261 86 -74.9261 87 -38.4967 88 -38.4967 89 -38.8947 90 -38.8947 91 -37.8018 92 -37.8018 93 -38.7564 94 -38.7564 95 -38.0525 96 -38.0525 97 -38.0525 98 -38.0525 99 -38.3848 100 -38.3848 101 -38.3848 102 -38.3848 103 -38.1833 104 -38.1833 105 -38.1833 106 -38.1833 107 -38.3194 108 -38.3194 109 -38.3194 110 -38.3194 111 -38.9167 112 -38.9166 113 -38.9167 114 -38.9166 115 -38.6997 116 -38.6997 117 -38.6997 118 -38.6997 119 -38.4532 120 -38.4532 121 -38.4532 122 -38.4532 123 -38.2623 124 -38.2623 125 -38.2623 126 -38.2623 127 -38.4199 128 -38.4199 129 -38.5692 130 -38.5692 E-fermi : -0.0311 XC(G=0): -8.6716 alpha+bet : -7.9201 Fermi energy: -0.0311155459 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9593 2.00000 2 -27.9593 2.00000 3 -27.6652 2.00000 4 -27.6651 2.00000 5 -27.5533 2.00000 6 -27.5532 2.00000 7 -27.5470 2.00000 8 -27.5469 2.00000 9 -23.4588 2.00000 10 -23.4494 2.00000 11 -23.3909 2.00000 12 -23.3877 2.00000 13 -23.1468 2.00000 14 -23.1412 2.00000 15 -23.0865 2.00000 16 -23.0817 2.00000 17 -19.9698 2.00000 18 -19.9347 2.00000 19 -19.9186 2.00000 20 -19.8802 2.00000 21 -19.7783 2.00000 22 -19.7571 2.00000 23 -19.7352 2.00000 24 -19.7337 2.00000 25 -19.6548 2.00000 26 -19.6470 2.00000 27 -19.6435 2.00000 28 -19.6279 2.00000 29 -19.5628 2.00000 30 -19.5547 2.00000 31 -19.5482 2.00000 32 -19.5392 2.00000 33 -19.5305 2.00000 34 -19.5222 2.00000 35 -19.4868 2.00000 36 -19.4784 2.00000 37 -19.2998 2.00000 38 -19.2627 2.00000 39 -19.2193 2.00000 40 -19.2172 2.00000 41 -19.2120 2.00000 42 -19.2032 2.00000 43 -19.1876 2.00000 44 -19.1801 2.00000 45 -19.1783 2.00000 46 -19.1753 2.00000 47 -19.1024 2.00000 48 -19.0886 2.00000 49 -19.0807 2.00000 50 -19.0362 2.00000 51 -18.9878 2.00000 52 -18.9492 2.00000 53 -18.9482 2.00000 54 -18.9371 2.00000 55 -18.8976 2.00000 56 -18.8845 2.00000 57 -18.8792 2.00000 58 -18.8742 2.00000 59 -18.8534 2.00000 60 -18.8316 2.00000 61 -18.7961 2.00000 62 -18.7721 2.00000 63 -13.4149 2.00000 64 -13.4134 2.00000 65 -12.8443 2.00000 66 -12.8378 2.00000 67 -12.7947 2.00000 68 -12.7910 2.00000 69 -12.7059 2.00000 70 -12.7031 2.00000 71 -11.4742 2.00000 72 -11.4741 2.00000 73 -11.4654 2.00000 74 -11.4630 2.00000 75 -11.4346 2.00000 76 -11.4346 2.00000 77 -11.2007 2.00000 78 -11.1968 2.00000 79 -11.1758 2.00000 80 -11.1711 2.00000 81 -11.1656 2.00000 82 -11.1647 2.00000 83 -11.1364 2.00000 84 -11.1287 2.00000 85 -11.1056 2.00000 86 -11.1003 2.00000 87 -11.0729 2.00000 88 -11.0696 2.00000 89 -11.0517 2.00000 90 -11.0466 2.00000 91 -11.0447 2.00000 92 -11.0443 2.00000 93 -11.0328 2.00000 94 -11.0307 2.00000 95 -9.4680 2.00000 96 -9.2945 2.00000 97 -9.2669 2.00000 98 -9.0913 2.00000 99 -9.0801 2.00000 100 -8.8367 2.00000 101 -8.8316 2.00000 102 -8.6808 2.00000 103 -8.0305 2.00000 104 -7.8578 2.00000 105 -7.8435 2.00000 106 -7.6965 2.00000 107 -7.6932 2.00000 108 -7.6612 2.00000 109 -7.6463 2.00000 110 -7.6134 2.00000 111 -7.5993 2.00000 112 -7.5097 2.00000 113 -7.5011 2.00000 114 -7.4419 2.00000 115 -7.4408 2.00000 116 -7.4328 2.00000 117 -7.3921 2.00000 118 -7.3529 2.00000 119 -7.3074 2.00000 120 -7.2828 2.00000 121 -7.2743 2.00000 122 -7.2100 2.00000 123 -7.1814 2.00000 124 -7.0668 2.00000 125 -7.0251 2.00000 126 -6.9760 2.00000 127 -6.9714 2.00000 128 -6.8669 2.00000 129 -6.7856 2.00000 130 -6.7552 2.00000 131 -6.6577 2.00000 132 -6.6518 2.00000 133 -6.6369 2.00000 134 -6.5922 2.00000 135 -6.5698 2.00000 136 -6.5133 2.00000 137 -6.3834 2.00000 138 -6.3646 2.00000 139 -6.3638 2.00000 140 -6.2484 2.00000 141 -6.2297 2.00000 142 -6.2175 2.00000 143 -6.0997 2.00000 144 -6.0903 2.00000 145 -5.9556 2.00000 146 -5.9549 2.00000 147 -5.7626 2.00000 148 -5.7200 2.00000 149 -5.3374 2.00000 150 -5.2954 2.00000 151 -5.1653 2.00000 152 -5.1415 2.00000 153 -4.9314 2.00000 154 -4.8494 2.00000 155 -4.8359 2.00000 156 -4.8329 2.00000 157 -4.7472 2.00000 158 -4.6625 2.00000 159 -4.5903 2.00000 160 -4.5726 2.00000 161 -4.5612 2.00000 162 -4.4835 2.00000 163 -4.4404 2.00000 164 -4.4010 2.00000 165 -4.3349 2.00000 166 -4.2967 2.00000 167 -4.1421 2.00000 168 -4.1298 2.00000 169 -3.8098 2.00000 170 -3.7551 2.00000 171 -3.7423 2.00000 172 -3.6909 2.00000 173 -3.6474 2.00000 174 -3.6038 2.00000 175 -3.5396 2.00000 176 -3.5068 2.00000 177 -3.4718 2.00000 178 -3.4613 2.00000 179 -3.4175 2.00000 180 -3.3630 2.00000 181 -3.2825 2.00000 182 -3.2625 2.00000 183 -3.2569 2.00000 184 -3.2528 2.00000 185 -3.2043 2.00000 186 -3.1879 2.00000 187 -3.1729 2.00000 188 -3.1398 2.00000 189 -3.1385 2.00000 190 -3.1078 2.00000 191 -3.0623 2.00000 192 -2.9971 2.00000 193 -2.9816 2.00000 194 -2.9723 2.00000 195 -2.9221 2.00000 196 -2.8630 2.00000 197 -2.8539 2.00000 198 -2.8353 2.00000 199 -2.8348 2.00000 200 -2.7603 2.00000 201 -2.7594 2.00000 202 -2.6813 2.00000 203 -2.5996 2.00000 204 -2.5902 2.00000 205 -2.5712 2.00000 206 -2.5505 2.00000 207 -2.5398 2.00000 208 -2.5107 2.00000 209 -2.4167 2.00000 210 -2.3984 2.00000 211 -2.3306 2.00000 212 -2.2794 2.00000 213 -2.2766 2.00000 214 -2.2453 2.00000 215 -2.2132 2.00000 216 -2.2031 2.00000 217 -2.1455 2.00000 218 -2.1413 2.00000 219 -2.0742 2.00000 220 -2.0127 2.00000 221 -1.9913 2.00000 222 -1.9659 2.00000 223 -1.9195 2.00000 224 -1.7853 2.00000 225 -1.7795 2.00000 226 -1.7776 2.00000 227 -1.7379 2.00000 228 -1.7070 2.00000 229 -1.5853 2.00000 230 -1.5757 2.00000 231 -1.5382 2.00000 232 -1.5321 2.00000 233 -1.4962 2.00000 234 -1.4894 2.00000 235 -1.3971 2.00000 236 -1.3779 2.00000 237 -1.3140 2.00000 238 -1.2757 2.00000 239 -1.2495 2.00000 240 -1.2121 2.00000 241 -1.2068 2.00000 242 -1.1808 2.00000 243 -1.1727 2.00000 244 -1.1678 2.00000 245 -1.1372 2.00000 246 -1.0860 2.00000 247 -1.0831 2.00000 248 -1.0520 2.00000 249 -1.0427 2.00000 250 -1.0427 2.00000 251 -1.0415 2.00000 252 -0.9737 2.00000 253 -0.9658 2.00000 254 -0.9576 2.00000 255 -0.9481 2.00000 256 -0.9208 2.00000 257 -0.9063 2.00000 258 -0.8850 2.00000 259 -0.8804 2.00000 260 -0.8741 2.00000 261 -0.8519 2.00000 262 -0.8449 2.00000 263 -0.8295 2.00000 264 -0.8234 2.00000 265 -0.8053 2.00000 266 -0.7922 2.00000 267 -0.7500 2.00000 268 -0.7379 2.00000 269 -0.7204 2.00000 270 -0.7112 2.00000 271 -0.6628 2.00000 272 -0.6480 2.00000 273 -0.6469 2.00000 274 -0.6342 2.00000 275 -0.5752 2.00000 276 -0.5634 2.00000 277 -0.5573 2.00000 278 -0.5496 2.00000 279 -0.3668 2.00000 280 -0.3531 2.00000 281 4.6591 0.00000 282 5.7898 0.00000 283 6.0069 0.00000 284 6.3050 0.00000 285 6.4151 0.00000 286 6.5925 0.00000 287 6.6436 0.00000 288 6.7163 0.00000 289 6.8583 0.00000 290 6.9387 0.00000 291 7.0639 0.00000 292 7.1131 0.00000 293 7.1364 0.00000 294 7.2168 0.00000 295 7.3050 0.00000 296 7.3248 0.00000 297 7.3606 0.00000 298 7.4469 0.00000 299 7.5769 0.00000 300 7.6591 0.00000 301 7.6823 0.00000 302 7.6906 0.00000 303 7.7636 0.00000 304 7.7644 0.00000 305 7.7868 0.00000 306 7.8065 0.00000 307 7.8360 0.00000 308 7.9147 0.00000 309 7.9159 0.00000 310 8.0008 0.00000 311 8.0214 0.00000 312 8.0354 0.00000 313 8.0673 0.00000 314 8.1004 0.00000 315 8.1443 0.00000 316 8.1549 0.00000 317 8.1650 0.00000 318 8.1857 0.00000 319 8.2000 0.00000 320 8.2653 0.00000 321 8.2741 0.00000 322 8.2831 0.00000 323 8.3352 0.00000 324 8.4354 0.00000 325 8.4366 0.00000 326 8.4401 0.00000 327 8.4905 0.00000 328 8.4996 0.00000 329 8.5325 0.00000 330 8.6135 0.00000 331 8.6730 0.00000 332 8.6825 0.00000 333 8.6932 0.00000 334 8.7010 0.00000 335 8.7170 0.00000 336 8.7768 0.00000 337 8.7880 0.00000 338 8.8082 0.00000 339 8.9205 0.00000 340 8.9256 0.00000 341 8.9312 0.00000 342 8.9589 0.00000 343 9.0060 0.00000 344 9.0122 0.00000 345 9.0246 0.00000 346 9.0435 0.00000 347 9.1270 0.00000 348 9.1683 0.00000 349 9.1855 0.00000 350 9.2097 0.00000 351 9.2366 0.00000 352 9.2510 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9593 2.00000 2 -27.9593 2.00000 3 -27.6652 2.00000 4 -27.6652 2.00000 5 -27.5533 2.00000 6 -27.5533 2.00000 7 -27.5470 2.00000 8 -27.5470 2.00000 9 -23.4580 2.00000 10 -23.4503 2.00000 11 -23.3917 2.00000 12 -23.3868 2.00000 13 -23.1473 2.00000 14 -23.1407 2.00000 15 -23.0860 2.00000 16 -23.0823 2.00000 17 -19.9697 2.00000 18 -19.9350 2.00000 19 -19.9180 2.00000 20 -19.8814 2.00000 21 -19.7758 2.00000 22 -19.7562 2.00000 23 -19.7371 2.00000 24 -19.7346 2.00000 25 -19.6553 2.00000 26 -19.6465 2.00000 27 -19.6446 2.00000 28 -19.6283 2.00000 29 -19.5647 2.00000 30 -19.5522 2.00000 31 -19.5490 2.00000 32 -19.5379 2.00000 33 -19.5287 2.00000 34 -19.5246 2.00000 35 -19.4824 2.00000 36 -19.4820 2.00000 37 -19.2972 2.00000 38 -19.2654 2.00000 39 -19.2225 2.00000 40 -19.2157 2.00000 41 -19.2134 2.00000 42 -19.2029 2.00000 43 -19.1908 2.00000 44 -19.1804 2.00000 45 -19.1762 2.00000 46 -19.1734 2.00000 47 -19.0977 2.00000 48 -19.0948 2.00000 49 -19.0713 2.00000 50 -19.0424 2.00000 51 -18.9869 2.00000 52 -18.9504 2.00000 53 -18.9481 2.00000 54 -18.9374 2.00000 55 -18.8982 2.00000 56 -18.8836 2.00000 57 -18.8781 2.00000 58 -18.8750 2.00000 59 -18.8529 2.00000 60 -18.8317 2.00000 61 -18.7963 2.00000 62 -18.7722 2.00000 63 -13.4142 2.00000 64 -13.4141 2.00000 65 -12.8415 2.00000 66 -12.8408 2.00000 67 -12.7930 2.00000 68 -12.7925 2.00000 69 -12.7045 2.00000 70 -12.7040 2.00000 71 -11.4745 2.00000 72 -11.4741 2.00000 73 -11.4646 2.00000 74 -11.4637 2.00000 75 -11.4347 2.00000 76 -11.4345 2.00000 77 -11.1990 2.00000 78 -11.1988 2.00000 79 -11.1752 2.00000 80 -11.1749 2.00000 81 -11.1637 2.00000 82 -11.1633 2.00000 83 -11.1331 2.00000 84 -11.1331 2.00000 85 -11.1025 2.00000 86 -11.1025 2.00000 87 -11.0712 2.00000 88 -11.0712 2.00000 89 -11.0496 2.00000 90 -11.0492 2.00000 91 -11.0447 2.00000 92 -11.0445 2.00000 93 -11.0317 2.00000 94 -11.0316 2.00000 95 -9.4575 2.00000 96 -9.3218 2.00000 97 -9.2514 2.00000 98 -9.1267 2.00000 99 -9.0181 2.00000 100 -8.8910 2.00000 101 -8.7987 2.00000 102 -8.6868 2.00000 103 -8.0186 2.00000 104 -7.8860 2.00000 105 -7.8453 2.00000 106 -7.6918 2.00000 107 -7.6763 2.00000 108 -7.6570 2.00000 109 -7.6394 2.00000 110 -7.6360 2.00000 111 -7.5643 2.00000 112 -7.5593 2.00000 113 -7.4691 2.00000 114 -7.4342 2.00000 115 -7.4230 2.00000 116 -7.4133 2.00000 117 -7.3954 2.00000 118 -7.3883 2.00000 119 -7.2994 2.00000 120 -7.2921 2.00000 121 -7.2620 2.00000 122 -7.2212 2.00000 123 -7.1561 2.00000 124 -7.0822 2.00000 125 -7.0153 2.00000 126 -7.0123 2.00000 127 -6.9750 2.00000 128 -6.9305 2.00000 129 -6.7419 2.00000 130 -6.7211 2.00000 131 -6.6938 2.00000 132 -6.6543 2.00000 133 -6.6048 2.00000 134 -6.5862 2.00000 135 -6.5487 2.00000 136 -6.5122 2.00000 137 -6.4260 2.00000 138 -6.3745 2.00000 139 -6.3395 2.00000 140 -6.2500 2.00000 141 -6.2342 2.00000 142 -6.2176 2.00000 143 -6.0947 2.00000 144 -6.0925 2.00000 145 -5.9631 2.00000 146 -5.9455 2.00000 147 -5.7530 2.00000 148 -5.7298 2.00000 149 -5.3249 2.00000 150 -5.3028 2.00000 151 -5.1882 2.00000 152 -5.1374 2.00000 153 -4.8996 2.00000 154 -4.8859 2.00000 155 -4.8291 2.00000 156 -4.7725 2.00000 157 -4.7446 2.00000 158 -4.7123 2.00000 159 -4.5851 2.00000 160 -4.5703 2.00000 161 -4.5265 2.00000 162 -4.5084 2.00000 163 -4.4286 2.00000 164 -4.4169 2.00000 165 -4.3241 2.00000 166 -4.3231 2.00000 167 -4.1507 2.00000 168 -4.1253 2.00000 169 -3.8199 2.00000 170 -3.7706 2.00000 171 -3.7193 2.00000 172 -3.6905 2.00000 173 -3.6384 2.00000 174 -3.6017 2.00000 175 -3.5656 2.00000 176 -3.5216 2.00000 177 -3.4760 2.00000 178 -3.4546 2.00000 179 -3.4054 2.00000 180 -3.3865 2.00000 181 -3.2690 2.00000 182 -3.2689 2.00000 183 -3.2418 2.00000 184 -3.2327 2.00000 185 -3.1866 2.00000 186 -3.1756 2.00000 187 -3.1721 2.00000 188 -3.1667 2.00000 189 -3.1336 2.00000 190 -3.1089 2.00000 191 -3.0654 2.00000 192 -2.9848 2.00000 193 -2.9843 2.00000 194 -2.9509 2.00000 195 -2.9276 2.00000 196 -2.9060 2.00000 197 -2.8792 2.00000 198 -2.8475 2.00000 199 -2.8148 2.00000 200 -2.7517 2.00000 201 -2.7092 2.00000 202 -2.6996 2.00000 203 -2.5971 2.00000 204 -2.5815 2.00000 205 -2.5653 2.00000 206 -2.5586 2.00000 207 -2.5297 2.00000 208 -2.5149 2.00000 209 -2.4283 2.00000 210 -2.3943 2.00000 211 -2.3134 2.00000 212 -2.3119 2.00000 213 -2.2454 2.00000 214 -2.2427 2.00000 215 -2.2113 2.00000 216 -2.1970 2.00000 217 -2.1565 2.00000 218 -2.1292 2.00000 219 -2.1244 2.00000 220 -2.0060 2.00000 221 -1.9940 2.00000 222 -1.9584 2.00000 223 -1.9051 2.00000 224 -1.7890 2.00000 225 -1.7881 2.00000 226 -1.7789 2.00000 227 -1.7317 2.00000 228 -1.7213 2.00000 229 -1.5801 2.00000 230 -1.5784 2.00000 231 -1.5288 2.00000 232 -1.5239 2.00000 233 -1.5089 2.00000 234 -1.4585 2.00000 235 -1.3983 2.00000 236 -1.3894 2.00000 237 -1.3189 2.00000 238 -1.2688 2.00000 239 -1.2651 2.00000 240 -1.2068 2.00000 241 -1.2014 2.00000 242 -1.1813 2.00000 243 -1.1727 2.00000 244 -1.1533 2.00000 245 -1.1303 2.00000 246 -1.1069 2.00000 247 -1.1011 2.00000 248 -1.0764 2.00000 249 -1.0357 2.00000 250 -1.0156 2.00000 251 -1.0121 2.00000 252 -0.9992 2.00000 253 -0.9898 2.00000 254 -0.9696 2.00000 255 -0.9306 2.00000 256 -0.9261 2.00000 257 -0.9105 2.00000 258 -0.8980 2.00000 259 -0.8789 2.00000 260 -0.8609 2.00000 261 -0.8548 2.00000 262 -0.8363 2.00000 263 -0.8132 2.00000 264 -0.7909 2.00000 265 -0.7855 2.00000 266 -0.7762 2.00000 267 -0.7759 2.00000 268 -0.7638 2.00000 269 -0.7229 2.00000 270 -0.7209 2.00000 271 -0.6893 2.00000 272 -0.6541 2.00000 273 -0.6536 2.00000 274 -0.6240 2.00000 275 -0.5815 2.00000 276 -0.5692 2.00000 277 -0.5620 2.00000 278 -0.5059 2.00000 279 -0.3745 2.00000 280 -0.3644 2.00000 281 5.0202 0.00000 282 5.1716 0.00000 283 6.1034 0.00000 284 6.1999 0.00000 285 6.4366 0.00000 286 6.6298 0.00000 287 6.6469 0.00000 288 6.7613 0.00000 289 6.9134 0.00000 290 7.0166 0.00000 291 7.1103 0.00000 292 7.2012 0.00000 293 7.2650 0.00000 294 7.2988 0.00000 295 7.3135 0.00000 296 7.3534 0.00000 297 7.3944 0.00000 298 7.5099 0.00000 299 7.5535 0.00000 300 7.5630 0.00000 301 7.6325 0.00000 302 7.6411 0.00000 303 7.7131 0.00000 304 7.7543 0.00000 305 7.7848 0.00000 306 7.7936 0.00000 307 7.8801 0.00000 308 7.9124 0.00000 309 7.9189 0.00000 310 7.9428 0.00000 311 7.9627 0.00000 312 8.0073 0.00000 313 8.0523 0.00000 314 8.0535 0.00000 315 8.0750 0.00000 316 8.1046 0.00000 317 8.1449 0.00000 318 8.2126 0.00000 319 8.2172 0.00000 320 8.2557 0.00000 321 8.3176 0.00000 322 8.3344 0.00000 323 8.3666 0.00000 324 8.4065 0.00000 325 8.4319 0.00000 326 8.4670 0.00000 327 8.4925 0.00000 328 8.5052 0.00000 329 8.5451 0.00000 330 8.5481 0.00000 331 8.5594 0.00000 332 8.6507 0.00000 333 8.6545 0.00000 334 8.7054 0.00000 335 8.7314 0.00000 336 8.7950 0.00000 337 8.7979 0.00000 338 8.8510 0.00000 339 8.8626 0.00000 340 8.9285 0.00000 341 8.9451 0.00000 342 8.9921 0.00000 343 8.9982 0.00000 344 9.0252 0.00000 345 9.0254 0.00000 346 9.0417 0.00000 347 9.1358 0.00000 348 9.1667 0.00000 349 9.1932 0.00000 350 9.2133 0.00000 351 9.2229 0.00000 352 9.2499 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9593 2.00000 2 -27.9593 2.00000 3 -27.6652 2.00000 4 -27.6651 2.00000 5 -27.5533 2.00000 6 -27.5532 2.00000 7 -27.5471 2.00000 8 -27.5469 2.00000 9 -23.4573 2.00000 10 -23.4510 2.00000 11 -23.3926 2.00000 12 -23.3860 2.00000 13 -23.1479 2.00000 14 -23.1402 2.00000 15 -23.0855 2.00000 16 -23.0829 2.00000 17 -19.9703 2.00000 18 -19.9344 2.00000 19 -19.9182 2.00000 20 -19.8808 2.00000 21 -19.7734 2.00000 22 -19.7566 2.00000 23 -19.7382 2.00000 24 -19.7360 2.00000 25 -19.6562 2.00000 26 -19.6471 2.00000 27 -19.6451 2.00000 28 -19.6276 2.00000 29 -19.5652 2.00000 30 -19.5506 2.00000 31 -19.5504 2.00000 32 -19.5331 2.00000 33 -19.5309 2.00000 34 -19.5264 2.00000 35 -19.4822 2.00000 36 -19.4821 2.00000 37 -19.2936 2.00000 38 -19.2678 2.00000 39 -19.2288 2.00000 40 -19.2180 2.00000 41 -19.2082 2.00000 42 -19.2030 2.00000 43 -19.1937 2.00000 44 -19.1793 2.00000 45 -19.1754 2.00000 46 -19.1728 2.00000 47 -19.0996 2.00000 48 -19.0876 2.00000 49 -19.0665 2.00000 50 -19.0501 2.00000 51 -18.9878 2.00000 52 -18.9503 2.00000 53 -18.9477 2.00000 54 -18.9378 2.00000 55 -18.8986 2.00000 56 -18.8826 2.00000 57 -18.8772 2.00000 58 -18.8760 2.00000 59 -18.8525 2.00000 60 -18.8319 2.00000 61 -18.7966 2.00000 62 -18.7722 2.00000 63 -13.4149 2.00000 64 -13.4134 2.00000 65 -12.8442 2.00000 66 -12.8382 2.00000 67 -12.7941 2.00000 68 -12.7912 2.00000 69 -12.7062 2.00000 70 -12.7025 2.00000 71 -11.4748 2.00000 72 -11.4739 2.00000 73 -11.4644 2.00000 74 -11.4638 2.00000 75 -11.4347 2.00000 76 -11.4345 2.00000 77 -11.2005 2.00000 78 -11.1970 2.00000 79 -11.1754 2.00000 80 -11.1721 2.00000 81 -11.1664 2.00000 82 -11.1642 2.00000 83 -11.1370 2.00000 84 -11.1282 2.00000 85 -11.1051 2.00000 86 -11.1014 2.00000 87 -11.0732 2.00000 88 -11.0692 2.00000 89 -11.0521 2.00000 90 -11.0459 2.00000 91 -11.0451 2.00000 92 -11.0442 2.00000 93 -11.0329 2.00000 94 -11.0307 2.00000 95 -9.4683 2.00000 96 -9.2879 2.00000 97 -9.2567 2.00000 98 -9.1082 2.00000 99 -9.0528 2.00000 100 -8.8743 2.00000 101 -8.8665 2.00000 102 -8.6308 2.00000 103 -8.0225 2.00000 104 -7.8727 2.00000 105 -7.8510 2.00000 106 -7.7138 2.00000 107 -7.6863 2.00000 108 -7.6533 2.00000 109 -7.6435 2.00000 110 -7.6234 2.00000 111 -7.6102 2.00000 112 -7.4776 2.00000 113 -7.4715 2.00000 114 -7.4478 2.00000 115 -7.4339 2.00000 116 -7.4254 2.00000 117 -7.3782 2.00000 118 -7.3590 2.00000 119 -7.2963 2.00000 120 -7.2779 2.00000 121 -7.2618 2.00000 122 -7.2578 2.00000 123 -7.1990 2.00000 124 -7.0822 2.00000 125 -7.0176 2.00000 126 -6.9788 2.00000 127 -6.9754 2.00000 128 -6.8841 2.00000 129 -6.8166 2.00000 130 -6.7638 2.00000 131 -6.6487 2.00000 132 -6.6339 2.00000 133 -6.6081 2.00000 134 -6.5687 2.00000 135 -6.5408 2.00000 136 -6.5248 2.00000 137 -6.4332 2.00000 138 -6.3733 2.00000 139 -6.3533 2.00000 140 -6.2427 2.00000 141 -6.2330 2.00000 142 -6.2106 2.00000 143 -6.1042 2.00000 144 -6.0865 2.00000 145 -5.9731 2.00000 146 -5.9328 2.00000 147 -5.7439 2.00000 148 -5.7401 2.00000 149 -5.3507 2.00000 150 -5.2540 2.00000 151 -5.2137 2.00000 152 -5.1334 2.00000 153 -4.9267 2.00000 154 -4.8830 2.00000 155 -4.7915 2.00000 156 -4.7697 2.00000 157 -4.7601 2.00000 158 -4.6683 2.00000 159 -4.6426 2.00000 160 -4.5616 2.00000 161 -4.5065 2.00000 162 -4.4972 2.00000 163 -4.4942 2.00000 164 -4.3646 2.00000 165 -4.3394 2.00000 166 -4.3299 2.00000 167 -4.1566 2.00000 168 -4.1199 2.00000 169 -3.8348 2.00000 170 -3.7442 2.00000 171 -3.7430 2.00000 172 -3.6870 2.00000 173 -3.6350 2.00000 174 -3.6246 2.00000 175 -3.5213 2.00000 176 -3.5114 2.00000 177 -3.5066 2.00000 178 -3.4176 2.00000 179 -3.4160 2.00000 180 -3.4049 2.00000 181 -3.3026 2.00000 182 -3.2722 2.00000 183 -3.2364 2.00000 184 -3.2339 2.00000 185 -3.1998 2.00000 186 -3.1751 2.00000 187 -3.1612 2.00000 188 -3.1505 2.00000 189 -3.1105 2.00000 190 -3.1051 2.00000 191 -3.0716 2.00000 192 -3.0090 2.00000 193 -2.9969 2.00000 194 -2.9447 2.00000 195 -2.9157 2.00000 196 -2.8888 2.00000 197 -2.8836 2.00000 198 -2.8355 2.00000 199 -2.7912 2.00000 200 -2.7523 2.00000 201 -2.7258 2.00000 202 -2.6745 2.00000 203 -2.5930 2.00000 204 -2.5920 2.00000 205 -2.5703 2.00000 206 -2.5614 2.00000 207 -2.5542 2.00000 208 -2.4980 2.00000 209 -2.4397 2.00000 210 -2.3921 2.00000 211 -2.3353 2.00000 212 -2.2811 2.00000 213 -2.2508 2.00000 214 -2.2386 2.00000 215 -2.2041 2.00000 216 -2.2012 2.00000 217 -2.1867 2.00000 218 -2.1250 2.00000 219 -2.0619 2.00000 220 -2.0236 2.00000 221 -1.9878 2.00000 222 -1.9687 2.00000 223 -1.9226 2.00000 224 -1.7992 2.00000 225 -1.7796 2.00000 226 -1.7767 2.00000 227 -1.7683 2.00000 228 -1.7082 2.00000 229 -1.5842 2.00000 230 -1.5648 2.00000 231 -1.5287 2.00000 232 -1.5155 2.00000 233 -1.5134 2.00000 234 -1.4540 2.00000 235 -1.3982 2.00000 236 -1.3838 2.00000 237 -1.3243 2.00000 238 -1.2629 2.00000 239 -1.2629 2.00000 240 -1.2415 2.00000 241 -1.2134 2.00000 242 -1.1874 2.00000 243 -1.1652 2.00000 244 -1.1598 2.00000 245 -1.1164 2.00000 246 -1.1111 2.00000 247 -1.0643 2.00000 248 -1.0625 2.00000 249 -1.0525 2.00000 250 -1.0453 2.00000 251 -1.0093 2.00000 252 -0.9927 2.00000 253 -0.9803 2.00000 254 -0.9463 2.00000 255 -0.9463 2.00000 256 -0.9139 2.00000 257 -0.9061 2.00000 258 -0.8908 2.00000 259 -0.8815 2.00000 260 -0.8798 2.00000 261 -0.8622 2.00000 262 -0.8548 2.00000 263 -0.8296 2.00000 264 -0.8008 2.00000 265 -0.7921 2.00000 266 -0.7745 2.00000 267 -0.7634 2.00000 268 -0.7340 2.00000 269 -0.7165 2.00000 270 -0.7030 2.00000 271 -0.6899 2.00000 272 -0.6708 2.00000 273 -0.6584 2.00000 274 -0.6228 2.00000 275 -0.5937 2.00000 276 -0.5694 2.00000 277 -0.5640 2.00000 278 -0.5059 2.00000 279 -0.3705 2.00000 280 -0.3584 2.00000 281 5.2100 0.00000 282 5.3975 0.00000 283 5.4341 0.00000 284 5.9849 0.00000 285 6.5711 0.00000 286 6.6473 0.00000 287 6.8735 0.00000 288 6.9299 0.00000 289 6.9722 0.00000 290 7.0839 0.00000 291 7.1283 0.00000 292 7.1388 0.00000 293 7.2829 0.00000 294 7.3518 0.00000 295 7.3575 0.00000 296 7.3749 0.00000 297 7.3963 0.00000 298 7.4313 0.00000 299 7.4454 0.00000 300 7.5376 0.00000 301 7.5929 0.00000 302 7.7298 0.00000 303 7.7459 0.00000 304 7.7739 0.00000 305 7.8007 0.00000 306 7.8381 0.00000 307 7.8599 0.00000 308 7.8922 0.00000 309 7.8931 0.00000 310 7.9572 0.00000 311 7.9900 0.00000 312 8.0035 0.00000 313 8.0249 0.00000 314 8.0569 0.00000 315 8.0795 0.00000 316 8.0834 0.00000 317 8.1404 0.00000 318 8.1488 0.00000 319 8.1741 0.00000 320 8.2449 0.00000 321 8.2511 0.00000 322 8.2840 0.00000 323 8.3933 0.00000 324 8.3984 0.00000 325 8.4276 0.00000 326 8.4794 0.00000 327 8.5023 0.00000 328 8.5213 0.00000 329 8.5529 0.00000 330 8.5896 0.00000 331 8.6374 0.00000 332 8.6873 0.00000 333 8.7007 0.00000 334 8.7258 0.00000 335 8.7484 0.00000 336 8.7639 0.00000 337 8.7918 0.00000 338 8.8008 0.00000 339 8.8222 0.00000 340 8.8496 0.00000 341 8.9017 0.00000 342 8.9279 0.00000 343 8.9286 0.00000 344 9.0280 0.00000 345 9.0505 0.00000 346 9.0600 0.00000 347 9.0696 0.00000 348 9.1213 0.00000 349 9.1569 0.00000 350 9.1845 0.00000 351 9.2377 0.00000 352 9.2384 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9593 2.00000 2 -27.9593 2.00000 3 -27.6652 2.00000 4 -27.6651 2.00000 5 -27.5533 2.00000 6 -27.5532 2.00000 7 -27.5471 2.00000 8 -27.5469 2.00000 9 -23.4585 2.00000 10 -23.4491 2.00000 11 -23.3906 2.00000 12 -23.3875 2.00000 13 -23.1471 2.00000 14 -23.1416 2.00000 15 -23.0867 2.00000 16 -23.0818 2.00000 17 -19.9790 2.00000 18 -19.9466 2.00000 19 -19.9101 2.00000 20 -19.8686 2.00000 21 -19.7707 2.00000 22 -19.7668 2.00000 23 -19.7314 2.00000 24 -19.7311 2.00000 25 -19.6568 2.00000 26 -19.6418 2.00000 27 -19.6389 2.00000 28 -19.6338 2.00000 29 -19.5762 2.00000 30 -19.5711 2.00000 31 -19.5406 2.00000 32 -19.5322 2.00000 33 -19.5317 2.00000 34 -19.5050 2.00000 35 -19.4860 2.00000 36 -19.4801 2.00000 37 -19.2949 2.00000 38 -19.2617 2.00000 39 -19.2193 2.00000 40 -19.2174 2.00000 41 -19.2120 2.00000 42 -19.2023 2.00000 43 -19.1896 2.00000 44 -19.1846 2.00000 45 -19.1767 2.00000 46 -19.1639 2.00000 47 -19.0980 2.00000 48 -19.0897 2.00000 49 -19.0878 2.00000 50 -19.0413 2.00000 51 -18.9854 2.00000 52 -18.9513 2.00000 53 -18.9504 2.00000 54 -18.9400 2.00000 55 -18.8979 2.00000 56 -18.8843 2.00000 57 -18.8800 2.00000 58 -18.8780 2.00000 59 -18.8525 2.00000 60 -18.8304 2.00000 61 -18.7960 2.00000 62 -18.7722 2.00000 63 -13.4174 2.00000 64 -13.4169 2.00000 65 -12.8459 2.00000 66 -12.8401 2.00000 67 -12.7848 2.00000 68 -12.7834 2.00000 69 -12.7065 2.00000 70 -12.7018 2.00000 71 -11.4753 2.00000 72 -11.4747 2.00000 73 -11.4654 2.00000 74 -11.4634 2.00000 75 -11.4388 2.00000 76 -11.4382 2.00000 77 -11.2002 2.00000 78 -11.1965 2.00000 79 -11.1763 2.00000 80 -11.1715 2.00000 81 -11.1651 2.00000 82 -11.1647 2.00000 83 -11.1381 2.00000 84 -11.1294 2.00000 85 -11.1054 2.00000 86 -11.1002 2.00000 87 -11.0731 2.00000 88 -11.0690 2.00000 89 -11.0508 2.00000 90 -11.0467 2.00000 91 -11.0459 2.00000 92 -11.0448 2.00000 93 -11.0332 2.00000 94 -11.0300 2.00000 95 -9.4252 2.00000 96 -9.2356 2.00000 97 -9.2214 2.00000 98 -9.1150 2.00000 99 -9.0372 2.00000 100 -8.9115 2.00000 101 -8.9040 2.00000 102 -8.7445 2.00000 103 -7.9873 2.00000 104 -7.9116 2.00000 105 -7.9066 2.00000 106 -7.6911 2.00000 107 -7.6889 2.00000 108 -7.6777 2.00000 109 -7.6397 2.00000 110 -7.6102 2.00000 111 -7.5900 2.00000 112 -7.5089 2.00000 113 -7.4957 2.00000 114 -7.4676 2.00000 115 -7.4292 2.00000 116 -7.4114 2.00000 117 -7.3822 2.00000 118 -7.3502 2.00000 119 -7.3136 2.00000 120 -7.2920 2.00000 121 -7.2635 2.00000 122 -7.1765 2.00000 123 -7.1761 2.00000 124 -7.0994 2.00000 125 -7.0511 2.00000 126 -6.9401 2.00000 127 -6.9055 2.00000 128 -6.8966 2.00000 129 -6.7591 2.00000 130 -6.7284 2.00000 131 -6.7050 2.00000 132 -6.6532 2.00000 133 -6.5844 2.00000 134 -6.5751 2.00000 135 -6.5500 2.00000 136 -6.5105 2.00000 137 -6.3909 2.00000 138 -6.3513 2.00000 139 -6.3072 2.00000 140 -6.2864 2.00000 141 -6.2783 2.00000 142 -6.1690 2.00000 143 -6.1500 2.00000 144 -6.1393 2.00000 145 -5.9613 2.00000 146 -5.9448 2.00000 147 -5.7564 2.00000 148 -5.7172 2.00000 149 -5.3454 2.00000 150 -5.2669 2.00000 151 -5.1452 2.00000 152 -5.1222 2.00000 153 -4.9656 2.00000 154 -4.8698 2.00000 155 -4.8123 2.00000 156 -4.7964 2.00000 157 -4.7614 2.00000 158 -4.6505 2.00000 159 -4.6194 2.00000 160 -4.5825 2.00000 161 -4.5521 2.00000 162 -4.5262 2.00000 163 -4.4530 2.00000 164 -4.3593 2.00000 165 -4.3167 2.00000 166 -4.2835 2.00000 167 -4.2236 2.00000 168 -4.2009 2.00000 169 -3.8130 2.00000 170 -3.7921 2.00000 171 -3.7701 2.00000 172 -3.6426 2.00000 173 -3.6097 2.00000 174 -3.5694 2.00000 175 -3.4879 2.00000 176 -3.4538 2.00000 177 -3.4179 2.00000 178 -3.3606 2.00000 179 -3.3594 2.00000 180 -3.3232 2.00000 181 -3.3196 2.00000 182 -3.2569 2.00000 183 -3.2183 2.00000 184 -3.2103 2.00000 185 -3.1883 2.00000 186 -3.1800 2.00000 187 -3.1608 2.00000 188 -3.1493 2.00000 189 -3.1215 2.00000 190 -3.1095 2.00000 191 -3.0844 2.00000 192 -3.0675 2.00000 193 -3.0340 2.00000 194 -2.9791 2.00000 195 -2.9556 2.00000 196 -2.9150 2.00000 197 -2.9142 2.00000 198 -2.8721 2.00000 199 -2.8145 2.00000 200 -2.7958 2.00000 201 -2.7382 2.00000 202 -2.6668 2.00000 203 -2.6431 2.00000 204 -2.6257 2.00000 205 -2.6225 2.00000 206 -2.6132 2.00000 207 -2.5556 2.00000 208 -2.5349 2.00000 209 -2.4141 2.00000 210 -2.4014 2.00000 211 -2.3227 2.00000 212 -2.2848 2.00000 213 -2.2481 2.00000 214 -2.2356 2.00000 215 -2.1978 2.00000 216 -2.1970 2.00000 217 -2.1435 2.00000 218 -2.0351 2.00000 219 -2.0187 2.00000 220 -2.0030 2.00000 221 -1.9728 2.00000 222 -1.9584 2.00000 223 -1.8902 2.00000 224 -1.8041 2.00000 225 -1.7719 2.00000 226 -1.7679 2.00000 227 -1.7442 2.00000 228 -1.7426 2.00000 229 -1.5555 2.00000 230 -1.5530 2.00000 231 -1.5279 2.00000 232 -1.5248 2.00000 233 -1.5124 2.00000 234 -1.4736 2.00000 235 -1.4219 2.00000 236 -1.3996 2.00000 237 -1.3143 2.00000 238 -1.2976 2.00000 239 -1.2624 2.00000 240 -1.2099 2.00000 241 -1.1901 2.00000 242 -1.1690 2.00000 243 -1.1665 2.00000 244 -1.1652 2.00000 245 -1.1395 2.00000 246 -1.1034 2.00000 247 -1.0721 2.00000 248 -1.0474 2.00000 249 -1.0425 2.00000 250 -1.0376 2.00000 251 -1.0051 2.00000 252 -0.9824 2.00000 253 -0.9636 2.00000 254 -0.9633 2.00000 255 -0.9402 2.00000 256 -0.9173 2.00000 257 -0.9141 2.00000 258 -0.9015 2.00000 259 -0.8913 2.00000 260 -0.8833 2.00000 261 -0.8743 2.00000 262 -0.8662 2.00000 263 -0.8450 2.00000 264 -0.8241 2.00000 265 -0.8074 2.00000 266 -0.7895 2.00000 267 -0.7548 2.00000 268 -0.7539 2.00000 269 -0.7347 2.00000 270 -0.7219 2.00000 271 -0.7114 2.00000 272 -0.6578 2.00000 273 -0.6565 2.00000 274 -0.6434 2.00000 275 -0.5835 2.00000 276 -0.5771 2.00000 277 -0.5569 2.00000 278 -0.5534 2.00000 279 -0.3703 2.00000 280 -0.3449 2.00000 281 5.2468 0.00000 282 5.4478 0.00000 283 6.2239 0.00000 284 6.2434 0.00000 285 6.3472 0.00000 286 6.4396 0.00000 287 6.6030 0.00000 288 6.7825 0.00000 289 6.8030 0.00000 290 6.8741 0.00000 291 7.0254 0.00000 292 7.0619 0.00000 293 7.1095 0.00000 294 7.1415 0.00000 295 7.2769 0.00000 296 7.3222 0.00000 297 7.3228 0.00000 298 7.3335 0.00000 299 7.3703 0.00000 300 7.6078 0.00000 301 7.6140 0.00000 302 7.6182 0.00000 303 7.7208 0.00000 304 7.7743 0.00000 305 7.7763 0.00000 306 7.8245 0.00000 307 7.8703 0.00000 308 7.9430 0.00000 309 7.9525 0.00000 310 8.0341 0.00000 311 8.0424 0.00000 312 8.0614 0.00000 313 8.0615 0.00000 314 8.0824 0.00000 315 8.1213 0.00000 316 8.1948 0.00000 317 8.2263 0.00000 318 8.2379 0.00000 319 8.2576 0.00000 320 8.2887 0.00000 321 8.3315 0.00000 322 8.4050 0.00000 323 8.4108 0.00000 324 8.4355 0.00000 325 8.4796 0.00000 326 8.5102 0.00000 327 8.5356 0.00000 328 8.5700 0.00000 329 8.5772 0.00000 330 8.5791 0.00000 331 8.5907 0.00000 332 8.7609 0.00000 333 8.7632 0.00000 334 8.7759 0.00000 335 8.7880 0.00000 336 8.8029 0.00000 337 8.8314 0.00000 338 8.8744 0.00000 339 8.8936 0.00000 340 8.9079 0.00000 341 8.9170 0.00000 342 8.9586 0.00000 343 8.9708 0.00000 344 8.9790 0.00000 345 9.0664 0.00000 346 9.0790 0.00000 347 9.1034 0.00000 348 9.1098 0.00000 349 9.1228 0.00000 350 9.1238 0.00000 351 9.2305 0.00000 352 9.2801 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9593 2.00000 2 -27.9593 2.00000 3 -27.6652 2.00000 4 -27.6652 2.00000 5 -27.5532 2.00000 6 -27.5532 2.00000 7 -27.5470 2.00000 8 -27.5470 2.00000 9 -23.4578 2.00000 10 -23.4499 2.00000 11 -23.3916 2.00000 12 -23.3867 2.00000 13 -23.1477 2.00000 14 -23.1411 2.00000 15 -23.0861 2.00000 16 -23.0824 2.00000 17 -19.9789 2.00000 18 -19.9470 2.00000 19 -19.9102 2.00000 20 -19.8692 2.00000 21 -19.7684 2.00000 22 -19.7656 2.00000 23 -19.7337 2.00000 24 -19.7327 2.00000 25 -19.6519 2.00000 26 -19.6444 2.00000 27 -19.6430 2.00000 28 -19.6335 2.00000 29 -19.5741 2.00000 30 -19.5720 2.00000 31 -19.5424 2.00000 32 -19.5325 2.00000 33 -19.5281 2.00000 34 -19.5090 2.00000 35 -19.4832 2.00000 36 -19.4806 2.00000 37 -19.2916 2.00000 38 -19.2649 2.00000 39 -19.2225 2.00000 40 -19.2149 2.00000 41 -19.2134 2.00000 42 -19.2023 2.00000 43 -19.1921 2.00000 44 -19.1831 2.00000 45 -19.1763 2.00000 46 -19.1647 2.00000 47 -19.0950 2.00000 48 -19.0940 2.00000 49 -19.0769 2.00000 50 -19.0481 2.00000 51 -18.9866 2.00000 52 -18.9515 2.00000 53 -18.9492 2.00000 54 -18.9405 2.00000 55 -18.8985 2.00000 56 -18.8835 2.00000 57 -18.8805 2.00000 58 -18.8774 2.00000 59 -18.8522 2.00000 60 -18.8309 2.00000 61 -18.7962 2.00000 62 -18.7723 2.00000 63 -13.4173 2.00000 64 -13.4170 2.00000 65 -12.8432 2.00000 66 -12.8430 2.00000 67 -12.7843 2.00000 68 -12.7838 2.00000 69 -12.7040 2.00000 70 -12.7039 2.00000 71 -11.4753 2.00000 72 -11.4750 2.00000 73 -11.4648 2.00000 74 -11.4640 2.00000 75 -11.4386 2.00000 76 -11.4383 2.00000 77 -11.1985 2.00000 78 -11.1985 2.00000 79 -11.1755 2.00000 80 -11.1750 2.00000 81 -11.1637 2.00000 82 -11.1633 2.00000 83 -11.1343 2.00000 84 -11.1343 2.00000 85 -11.1024 2.00000 86 -11.1024 2.00000 87 -11.0710 2.00000 88 -11.0709 2.00000 89 -11.0490 2.00000 90 -11.0487 2.00000 91 -11.0456 2.00000 92 -11.0454 2.00000 93 -11.0315 2.00000 94 -11.0314 2.00000 95 -9.4257 2.00000 96 -9.2346 2.00000 97 -9.2189 2.00000 98 -9.1081 2.00000 99 -9.0401 2.00000 100 -8.9215 2.00000 101 -8.9052 2.00000 102 -8.7400 2.00000 103 -7.9863 2.00000 104 -7.9144 2.00000 105 -7.9044 2.00000 106 -7.7009 2.00000 107 -7.6956 2.00000 108 -7.6501 2.00000 109 -7.6429 2.00000 110 -7.6097 2.00000 111 -7.5789 2.00000 112 -7.5686 2.00000 113 -7.5051 2.00000 114 -7.4301 2.00000 115 -7.4049 2.00000 116 -7.3936 2.00000 117 -7.3802 2.00000 118 -7.3766 2.00000 119 -7.3011 2.00000 120 -7.2864 2.00000 121 -7.2630 2.00000 122 -7.1888 2.00000 123 -7.1841 2.00000 124 -7.0979 2.00000 125 -7.0607 2.00000 126 -6.9339 2.00000 127 -6.9018 2.00000 128 -6.8936 2.00000 129 -6.7598 2.00000 130 -6.7363 2.00000 131 -6.7072 2.00000 132 -6.6799 2.00000 133 -6.5744 2.00000 134 -6.5606 2.00000 135 -6.5435 2.00000 136 -6.5367 2.00000 137 -6.3740 2.00000 138 -6.3141 2.00000 139 -6.3112 2.00000 140 -6.3103 2.00000 141 -6.2744 2.00000 142 -6.1624 2.00000 143 -6.1554 2.00000 144 -6.1503 2.00000 145 -5.9578 2.00000 146 -5.9468 2.00000 147 -5.7452 2.00000 148 -5.7291 2.00000 149 -5.3197 2.00000 150 -5.2776 2.00000 151 -5.1504 2.00000 152 -5.1431 2.00000 153 -4.9205 2.00000 154 -4.9173 2.00000 155 -4.8080 2.00000 156 -4.7667 2.00000 157 -4.7403 2.00000 158 -4.7136 2.00000 159 -4.5841 2.00000 160 -4.5670 2.00000 161 -4.5626 2.00000 162 -4.5373 2.00000 163 -4.4195 2.00000 164 -4.4099 2.00000 165 -4.3156 2.00000 166 -4.2902 2.00000 167 -4.2280 2.00000 168 -4.1962 2.00000 169 -3.8199 2.00000 170 -3.7957 2.00000 171 -3.7604 2.00000 172 -3.6249 2.00000 173 -3.6020 2.00000 174 -3.5923 2.00000 175 -3.5013 2.00000 176 -3.4383 2.00000 177 -3.3933 2.00000 178 -3.3567 2.00000 179 -3.3533 2.00000 180 -3.3513 2.00000 181 -3.3293 2.00000 182 -3.2423 2.00000 183 -3.2280 2.00000 184 -3.2233 2.00000 185 -3.1933 2.00000 186 -3.1794 2.00000 187 -3.1680 2.00000 188 -3.1308 2.00000 189 -3.1196 2.00000 190 -3.1032 2.00000 191 -3.0820 2.00000 192 -3.0499 2.00000 193 -3.0476 2.00000 194 -2.9568 2.00000 195 -2.9452 2.00000 196 -2.9308 2.00000 197 -2.8963 2.00000 198 -2.8596 2.00000 199 -2.8015 2.00000 200 -2.7978 2.00000 201 -2.7386 2.00000 202 -2.7316 2.00000 203 -2.6451 2.00000 204 -2.6402 2.00000 205 -2.6153 2.00000 206 -2.5890 2.00000 207 -2.5592 2.00000 208 -2.5498 2.00000 209 -2.4068 2.00000 210 -2.3763 2.00000 211 -2.3115 2.00000 212 -2.2872 2.00000 213 -2.2554 2.00000 214 -2.2479 2.00000 215 -2.1907 2.00000 216 -2.1750 2.00000 217 -2.1683 2.00000 218 -2.0497 2.00000 219 -2.0377 2.00000 220 -1.9785 2.00000 221 -1.9768 2.00000 222 -1.9521 2.00000 223 -1.8979 2.00000 224 -1.8008 2.00000 225 -1.7801 2.00000 226 -1.7698 2.00000 227 -1.7561 2.00000 228 -1.7473 2.00000 229 -1.5579 2.00000 230 -1.5465 2.00000 231 -1.5339 2.00000 232 -1.5204 2.00000 233 -1.4874 2.00000 234 -1.4744 2.00000 235 -1.4262 2.00000 236 -1.3911 2.00000 237 -1.3192 2.00000 238 -1.3082 2.00000 239 -1.2597 2.00000 240 -1.2070 2.00000 241 -1.1836 2.00000 242 -1.1789 2.00000 243 -1.1684 2.00000 244 -1.1631 2.00000 245 -1.1202 2.00000 246 -1.1192 2.00000 247 -1.0819 2.00000 248 -1.0426 2.00000 249 -1.0402 2.00000 250 -1.0149 2.00000 251 -1.0123 2.00000 252 -0.9939 2.00000 253 -0.9826 2.00000 254 -0.9759 2.00000 255 -0.9577 2.00000 256 -0.9247 2.00000 257 -0.8980 2.00000 258 -0.8914 2.00000 259 -0.8867 2.00000 260 -0.8711 2.00000 261 -0.8663 2.00000 262 -0.8379 2.00000 263 -0.8209 2.00000 264 -0.8111 2.00000 265 -0.8055 2.00000 266 -0.7911 2.00000 267 -0.7824 2.00000 268 -0.7794 2.00000 269 -0.7257 2.00000 270 -0.7192 2.00000 271 -0.7022 2.00000 272 -0.6868 2.00000 273 -0.6510 2.00000 274 -0.6470 2.00000 275 -0.6143 2.00000 276 -0.5797 2.00000 277 -0.5679 2.00000 278 -0.5010 2.00000 279 -0.3703 2.00000 280 -0.3622 2.00000 281 5.4189 0.00000 282 5.6785 0.00000 283 5.8053 0.00000 284 5.8768 0.00000 285 6.4081 0.00000 286 6.4796 0.00000 287 6.6158 0.00000 288 6.7625 0.00000 289 6.7711 0.00000 290 6.9071 0.00000 291 7.0880 0.00000 292 7.0904 0.00000 293 7.1851 0.00000 294 7.2686 0.00000 295 7.3103 0.00000 296 7.3472 0.00000 297 7.3695 0.00000 298 7.4587 0.00000 299 7.5172 0.00000 300 7.5203 0.00000 301 7.5909 0.00000 302 7.6295 0.00000 303 7.6450 0.00000 304 7.7818 0.00000 305 7.8230 0.00000 306 7.8253 0.00000 307 7.8999 0.00000 308 7.9122 0.00000 309 7.9214 0.00000 310 7.9537 0.00000 311 8.0293 0.00000 312 8.0423 0.00000 313 8.0665 0.00000 314 8.1033 0.00000 315 8.1312 0.00000 316 8.1729 0.00000 317 8.2091 0.00000 318 8.2194 0.00000 319 8.2487 0.00000 320 8.2562 0.00000 321 8.3738 0.00000 322 8.3868 0.00000 323 8.4013 0.00000 324 8.4351 0.00000 325 8.4820 0.00000 326 8.4834 0.00000 327 8.5025 0.00000 328 8.5284 0.00000 329 8.5544 0.00000 330 8.5744 0.00000 331 8.6377 0.00000 332 8.6423 0.00000 333 8.6678 0.00000 334 8.7148 0.00000 335 8.7723 0.00000 336 8.7932 0.00000 337 8.8051 0.00000 338 8.8252 0.00000 339 8.8586 0.00000 340 8.9214 0.00000 341 8.9367 0.00000 342 8.9917 0.00000 343 9.0535 0.00000 344 9.0543 0.00000 345 9.1030 0.00000 346 9.1166 0.00000 347 9.1456 0.00000 348 9.1590 0.00000 349 9.1688 0.00000 350 9.1873 0.00000 351 9.1958 0.00000 352 9.2886 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9593 2.00000 2 -27.9593 2.00000 3 -27.6652 2.00000 4 -27.6651 2.00000 5 -27.5533 2.00000 6 -27.5532 2.00000 7 -27.5471 2.00000 8 -27.5469 2.00000 9 -23.4569 2.00000 10 -23.4507 2.00000 11 -23.3925 2.00000 12 -23.3859 2.00000 13 -23.1482 2.00000 14 -23.1405 2.00000 15 -23.0856 2.00000 16 -23.0830 2.00000 17 -19.9794 2.00000 18 -19.9463 2.00000 19 -19.9107 2.00000 20 -19.8682 2.00000 21 -19.7664 2.00000 22 -19.7660 2.00000 23 -19.7373 2.00000 24 -19.7326 2.00000 25 -19.6468 2.00000 26 -19.6463 2.00000 27 -19.6453 2.00000 28 -19.6331 2.00000 29 -19.5735 2.00000 30 -19.5732 2.00000 31 -19.5440 2.00000 32 -19.5283 2.00000 33 -19.5282 2.00000 34 -19.5133 2.00000 35 -19.4835 2.00000 36 -19.4785 2.00000 37 -19.2879 2.00000 38 -19.2671 2.00000 39 -19.2287 2.00000 40 -19.2167 2.00000 41 -19.2084 2.00000 42 -19.2021 2.00000 43 -19.1949 2.00000 44 -19.1809 2.00000 45 -19.1765 2.00000 46 -19.1658 2.00000 47 -19.0990 2.00000 48 -19.0833 2.00000 49 -19.0746 2.00000 50 -19.0532 2.00000 51 -18.9869 2.00000 52 -18.9513 2.00000 53 -18.9499 2.00000 54 -18.9412 2.00000 55 -18.8992 2.00000 56 -18.8825 2.00000 57 -18.8811 2.00000 58 -18.8769 2.00000 59 -18.8515 2.00000 60 -18.8313 2.00000 61 -18.7964 2.00000 62 -18.7724 2.00000 63 -13.4177 2.00000 64 -13.4166 2.00000 65 -12.8456 2.00000 66 -12.8405 2.00000 67 -12.7855 2.00000 68 -12.7825 2.00000 69 -12.7064 2.00000 70 -12.7016 2.00000 71 -11.4753 2.00000 72 -11.4751 2.00000 73 -11.4662 2.00000 74 -11.4625 2.00000 75 -11.4386 2.00000 76 -11.4384 2.00000 77 -11.2002 2.00000 78 -11.1966 2.00000 79 -11.1759 2.00000 80 -11.1724 2.00000 81 -11.1659 2.00000 82 -11.1642 2.00000 83 -11.1388 2.00000 84 -11.1287 2.00000 85 -11.1049 2.00000 86 -11.1012 2.00000 87 -11.0735 2.00000 88 -11.0685 2.00000 89 -11.0511 2.00000 90 -11.0466 2.00000 91 -11.0462 2.00000 92 -11.0445 2.00000 93 -11.0332 2.00000 94 -11.0298 2.00000 95 -9.4262 2.00000 96 -9.2322 2.00000 97 -9.2163 2.00000 98 -9.0995 2.00000 99 -9.0479 2.00000 100 -8.9228 2.00000 101 -8.9137 2.00000 102 -8.7350 2.00000 103 -7.9881 2.00000 104 -7.9128 2.00000 105 -7.9030 2.00000 106 -7.7134 2.00000 107 -7.6821 2.00000 108 -7.6608 2.00000 109 -7.6411 2.00000 110 -7.6172 2.00000 111 -7.6022 2.00000 112 -7.5084 2.00000 113 -7.5055 2.00000 114 -7.4599 2.00000 115 -7.4248 2.00000 116 -7.3909 2.00000 117 -7.3745 2.00000 118 -7.3286 2.00000 119 -7.3061 2.00000 120 -7.2773 2.00000 121 -7.2753 2.00000 122 -7.2153 2.00000 123 -7.1817 2.00000 124 -7.1103 2.00000 125 -7.0479 2.00000 126 -6.9256 2.00000 127 -6.8939 2.00000 128 -6.8813 2.00000 129 -6.7732 2.00000 130 -6.7670 2.00000 131 -6.6978 2.00000 132 -6.6366 2.00000 133 -6.6183 2.00000 134 -6.6172 2.00000 135 -6.5259 2.00000 136 -6.5016 2.00000 137 -6.3499 2.00000 138 -6.3150 2.00000 139 -6.3134 2.00000 140 -6.3117 2.00000 141 -6.2734 2.00000 142 -6.1876 2.00000 143 -6.1496 2.00000 144 -6.1377 2.00000 145 -5.9728 2.00000 146 -5.9286 2.00000 147 -5.7430 2.00000 148 -5.7374 2.00000 149 -5.3304 2.00000 150 -5.2198 2.00000 151 -5.1920 2.00000 152 -5.1397 2.00000 153 -4.9404 2.00000 154 -4.9087 2.00000 155 -4.8066 2.00000 156 -4.7941 2.00000 157 -4.7509 2.00000 158 -4.6506 2.00000 159 -4.6005 2.00000 160 -4.5596 2.00000 161 -4.5529 2.00000 162 -4.5455 2.00000 163 -4.4592 2.00000 164 -4.3969 2.00000 165 -4.3107 2.00000 166 -4.2981 2.00000 167 -4.2231 2.00000 168 -4.2023 2.00000 169 -3.8127 2.00000 170 -3.7955 2.00000 171 -3.7745 2.00000 172 -3.6301 2.00000 173 -3.6121 2.00000 174 -3.5661 2.00000 175 -3.4792 2.00000 176 -3.4274 2.00000 177 -3.3854 2.00000 178 -3.3841 2.00000 179 -3.3533 2.00000 180 -3.3436 2.00000 181 -3.3196 2.00000 182 -3.2706 2.00000 183 -3.2377 2.00000 184 -3.2155 2.00000 185 -3.1779 2.00000 186 -3.1656 2.00000 187 -3.1655 2.00000 188 -3.1384 2.00000 189 -3.1086 2.00000 190 -3.0981 2.00000 191 -3.0855 2.00000 192 -3.0516 2.00000 193 -3.0385 2.00000 194 -2.9777 2.00000 195 -2.9611 2.00000 196 -2.9533 2.00000 197 -2.8961 2.00000 198 -2.8323 2.00000 199 -2.8173 2.00000 200 -2.7854 2.00000 201 -2.7322 2.00000 202 -2.7160 2.00000 203 -2.6454 2.00000 204 -2.6423 2.00000 205 -2.6217 2.00000 206 -2.5732 2.00000 207 -2.5562 2.00000 208 -2.5432 2.00000 209 -2.4436 2.00000 210 -2.3634 2.00000 211 -2.2981 2.00000 212 -2.2922 2.00000 213 -2.2614 2.00000 214 -2.2480 2.00000 215 -2.1917 2.00000 216 -2.1714 2.00000 217 -2.1650 2.00000 218 -2.0605 2.00000 219 -2.0142 2.00000 220 -1.9961 2.00000 221 -1.9747 2.00000 222 -1.9674 2.00000 223 -1.9008 2.00000 224 -1.7965 2.00000 225 -1.7904 2.00000 226 -1.7746 2.00000 227 -1.7699 2.00000 228 -1.7431 2.00000 229 -1.5517 2.00000 230 -1.5450 2.00000 231 -1.5342 2.00000 232 -1.5184 2.00000 233 -1.4741 2.00000 234 -1.4732 2.00000 235 -1.4168 2.00000 236 -1.3888 2.00000 237 -1.3196 2.00000 238 -1.2965 2.00000 239 -1.2490 2.00000 240 -1.2407 2.00000 241 -1.2078 2.00000 242 -1.2042 2.00000 243 -1.1656 2.00000 244 -1.1581 2.00000 245 -1.1367 2.00000 246 -1.1251 2.00000 247 -1.0643 2.00000 248 -1.0560 2.00000 249 -1.0359 2.00000 250 -1.0112 2.00000 251 -1.0056 2.00000 252 -0.9898 2.00000 253 -0.9515 2.00000 254 -0.9408 2.00000 255 -0.9279 2.00000 256 -0.9186 2.00000 257 -0.9166 2.00000 258 -0.9165 2.00000 259 -0.8863 2.00000 260 -0.8645 2.00000 261 -0.8564 2.00000 262 -0.8522 2.00000 263 -0.8508 2.00000 264 -0.8246 2.00000 265 -0.8106 2.00000 266 -0.7934 2.00000 267 -0.7618 2.00000 268 -0.7528 2.00000 269 -0.7281 2.00000 270 -0.7251 2.00000 271 -0.7041 2.00000 272 -0.6663 2.00000 273 -0.6562 2.00000 274 -0.6503 2.00000 275 -0.6368 2.00000 276 -0.6022 2.00000 277 -0.5584 2.00000 278 -0.5007 2.00000 279 -0.3631 2.00000 280 -0.3592 2.00000 281 5.5108 0.00000 282 5.7004 0.00000 283 5.9498 0.00000 284 6.0004 0.00000 285 6.0565 0.00000 286 6.2119 0.00000 287 6.3795 0.00000 288 6.6971 0.00000 289 6.9907 0.00000 290 7.0174 0.00000 291 7.1766 0.00000 292 7.2175 0.00000 293 7.2386 0.00000 294 7.3040 0.00000 295 7.3331 0.00000 296 7.3735 0.00000 297 7.3985 0.00000 298 7.4039 0.00000 299 7.4601 0.00000 300 7.5789 0.00000 301 7.6069 0.00000 302 7.6523 0.00000 303 7.7647 0.00000 304 7.7709 0.00000 305 7.7773 0.00000 306 7.8429 0.00000 307 7.8762 0.00000 308 7.8904 0.00000 309 7.9176 0.00000 310 7.9962 0.00000 311 7.9988 0.00000 312 8.0682 0.00000 313 8.0830 0.00000 314 8.1193 0.00000 315 8.1372 0.00000 316 8.1440 0.00000 317 8.1664 0.00000 318 8.2222 0.00000 319 8.2487 0.00000 320 8.2686 0.00000 321 8.2999 0.00000 322 8.3332 0.00000 323 8.3827 0.00000 324 8.4054 0.00000 325 8.4105 0.00000 326 8.4409 0.00000 327 8.4819 0.00000 328 8.5473 0.00000 329 8.5730 0.00000 330 8.5860 0.00000 331 8.6142 0.00000 332 8.6516 0.00000 333 8.7135 0.00000 334 8.7577 0.00000 335 8.7905 0.00000 336 8.7945 0.00000 337 8.7973 0.00000 338 8.8623 0.00000 339 8.8625 0.00000 340 8.8957 0.00000 341 8.9218 0.00000 342 8.9236 0.00000 343 8.9237 0.00000 344 9.0672 0.00000 345 9.0717 0.00000 346 9.1177 0.00000 347 9.1787 0.00000 348 9.2189 0.00000 349 9.2444 0.00000 350 9.2586 0.00000 351 9.2700 0.00000 352 9.2737 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.158 -2.165 0.000 -0.001 -0.002 0.000 -0.001 -0.001 0.000 0.000 -16.718 0.000 -0.000 -16.473 0.000 -0.000 -0.001 -0.001 0.000 -16.721 0.001 0.000 -16.476 0.001 -0.001 -0.002 -0.000 0.001 -16.720 -0.000 0.001 -16.475 0.000 0.000 -16.473 0.000 -0.000 -16.224 0.000 -0.000 -0.001 -0.001 0.000 -16.476 0.001 0.000 -16.227 0.001 -0.001 -0.001 -0.000 0.001 -16.475 -0.000 0.001 -16.226 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.026 0.000 0.018 0.027 0.000 0.000 0.001 -0.001 0.001 -0.006 0.226 0.000 0.086 0.015 0.000 -0.074 -0.001 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.429 0.000 0.000 -1.397 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.018 0.086 0.000 3.230 0.003 0.000 -1.239 0.007 0.000 0.000 0.033 -0.013 -0.005 -0.026 0.015 0.000 0.003 3.336 0.000 0.007 -1.328 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.397 0.000 0.000 1.377 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.074 0.000 -1.239 0.007 0.000 1.257 -0.017 0.000 0.000 -0.027 0.014 0.004 0.027 -0.001 0.000 0.007 -1.328 0.000 -0.017 1.330 0.000 0.000 0.014 0.008 0.013 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998069 Edisp (eV): -12.72876 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.81472 1160.81472 1160.81472 Ewald -5444.97597 -8343.94843 -7270.92059 -0.00000 0.00000 389.31403 Hartree 5819.69398 3862.61399 4341.86154 0.00001 -0.00000 260.56076 E(xc) -2509.74131 -2514.19918 -2510.79668 0.00015 0.00003 1.24234 Local -8668.54937 -4017.94846 -5361.90481 0.00173 0.00001 -627.86421 n-local -688.43606 -696.99644 -688.15465 -0.01442 -0.00007 -1.98736 augment 157.48114 170.41194 155.84637 -0.00103 -0.00012 -0.52792 Kinetic 10188.02243 10393.69346 10186.18272 0.06338 0.00126 -20.76181 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.85074 -14.96853 -13.65473 -0.00000 0.00000 0.37100 ------------------------------------------------------------------------------------- Total 0.45882 -0.52694 -0.72610 0.00000 0.00000 0.34682 in kB 0.49419 -0.56755 -0.78207 0.00000 0.00000 0.37355 external pressure = -0.29 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.52 direct lattice vectors reciprocal lattice vectors 19.730505510 0.000000000 -0.105656062 0.050707775 -0.062521003 0.004637934 9.865252755 7.997312564 -0.052828031 0.000000000 0.125042005 0.000000000 -0.862666044 0.000000000 9.431759574 0.000568037 0.000000000 0.106076710 length of vectors 19.730788400 12.699724839 9.471128833 0.080632900 0.125042005 0.106078231 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.650E-05 0.481E+02 0.127E+03 -.114E-10 -.486E+02 0.600E+00 0.000E+00 0.496E+00 -.190E-02 0.291E-06 0.101E-02 0.128E+03 -.650E-05 -.481E+02 -.127E+03 0.134E-10 0.486E+02 -.600E+00 0.000E+00 -.496E+00 0.190E-02 -.291E-06 -.101E-02 -.133E+03 0.158E-05 0.585E+02 0.133E+03 0.115E-11 -.586E+02 0.566E+00 0.000E+00 0.131E+00 0.198E-02 -.178E-06 0.228E-03 0.133E+03 -.158E-05 -.585E+02 -.133E+03 -.165E-12 0.586E+02 -.566E+00 0.000E+00 -.131E+00 -.198E-02 0.178E-06 -.228E-03 -.363E+02 -.791E+02 -.636E+02 0.357E+02 0.785E+02 0.641E+02 0.492E+00 0.583E+00 -.456E+00 0.215E-02 -.642E-02 0.145E-02 0.363E+02 -.791E+02 0.636E+02 -.357E+02 0.785E+02 -.641E+02 -.492E+00 0.583E+00 0.456E+00 -.215E-02 -.642E-02 -.145E-02 0.363E+02 0.791E+02 0.636E+02 -.357E+02 -.785E+02 -.641E+02 -.492E+00 -.583E+00 0.456E+00 -.215E-02 0.642E-02 -.145E-02 -.363E+02 0.791E+02 -.636E+02 0.357E+02 -.785E+02 0.641E+02 0.492E+00 -.583E+00 -.456E+00 0.215E-02 0.642E-02 0.145E-02 -.768E-12 0.360E-13 -.218E-11 0.157E-12 -.592E-13 -.829E-12 -.631E-28 0.000E+00 0.000E+00 -.149E-11 -.614E-12 0.897E-12 0.405E-13 0.480E-13 0.478E-14 0.908E-12 0.695E-13 0.391E-13 -.505E-28 0.000E+00 -.202E-27 0.777E-12 0.113E-11 -.586E-13 -.563E-13 -.500E-14 -.220E-13 0.247E-12 -.167E-12 -.109E-12 -.221E-28 0.000E+00 -.505E-28 0.336E-13 -.107E-11 0.233E-12 -.427E-12 -.442E-12 0.184E-11 0.217E-12 0.234E-12 0.512E-12 0.631E-29 0.000E+00 0.000E+00 0.942E-12 0.996E-12 0.849E-12 -.152E+01 0.138E+01 0.181E+01 0.145E+01 -.125E+01 -.220E+01 0.856E-01 -.104E+00 0.396E+00 -.149E-03 -.576E-05 0.129E-02 0.152E+01 0.138E+01 -.181E+01 -.145E+01 -.125E+01 0.220E+01 -.856E-01 -.104E+00 -.396E+00 0.149E-03 -.580E-05 -.129E-02 0.152E+01 -.138E+01 -.181E+01 -.145E+01 0.125E+01 0.220E+01 -.856E-01 0.104E+00 -.396E+00 0.149E-03 0.576E-05 -.129E-02 -.152E+01 -.138E+01 0.181E+01 0.145E+01 0.125E+01 -.220E+01 0.856E-01 0.104E+00 0.396E+00 -.149E-03 0.580E-05 0.129E-02 -.539E+02 0.172E+00 -.335E+01 0.529E+02 -.185E+01 0.404E+01 0.102E+01 0.174E+01 -.722E+00 -.340E-02 -.176E-02 0.681E-03 0.539E+02 0.172E+00 0.335E+01 -.529E+02 -.185E+01 -.404E+01 -.102E+01 0.174E+01 0.722E+00 0.340E-02 -.176E-02 -.681E-03 0.539E+02 -.172E+00 0.335E+01 -.529E+02 0.185E+01 -.404E+01 -.102E+01 -.174E+01 0.722E+00 0.340E-02 0.176E-02 -.681E-03 -.539E+02 -.172E+00 -.335E+01 0.529E+02 0.185E+01 0.404E+01 0.102E+01 -.174E+01 -.722E+00 -.340E-02 0.176E-02 0.681E-03 0.483E+02 0.348E+01 0.114E+02 -.509E+02 -.215E+01 -.113E+02 0.258E+01 -.128E+01 -.256E-01 -.107E-02 -.170E-02 0.101E-03 -.483E+02 0.348E+01 -.114E+02 0.509E+02 -.215E+01 0.113E+02 -.258E+01 -.128E+01 0.256E-01 0.107E-02 -.170E-02 -.101E-03 -.483E+02 -.348E+01 -.114E+02 0.509E+02 0.215E+01 0.113E+02 -.258E+01 0.128E+01 0.256E-01 0.107E-02 0.170E-02 -.101E-03 0.483E+02 -.348E+01 0.114E+02 -.509E+02 0.215E+01 -.113E+02 0.258E+01 0.128E+01 -.256E-01 -.107E-02 0.170E-02 0.101E-03 0.111E+02 -.338E-05 -.534E+02 -.115E+02 0.852E-11 0.537E+02 0.394E+00 0.000E+00 -.247E+00 -.691E-02 -.190E-06 0.894E-03 -.111E+02 0.338E-05 0.534E+02 0.115E+02 -.792E-11 -.537E+02 -.394E+00 0.000E+00 0.247E+00 0.691E-02 0.190E-06 -.894E-03 0.336E+02 0.175E-05 0.730E+02 -.342E+02 -.493E-11 -.736E+02 0.641E+00 0.000E+00 0.554E+00 0.115E-02 -.293E-06 0.888E-02 -.336E+02 -.175E-05 -.730E+02 0.342E+02 0.403E-11 0.736E+02 -.641E+00 0.000E+00 -.554E+00 -.115E-02 0.293E-06 -.888E-02 0.191E+02 -.794E+02 0.295E+02 -.194E+02 0.795E+02 -.298E+02 0.328E+00 -.882E-01 0.275E+00 -.408E-02 -.101E-02 0.780E-04 -.191E+02 -.794E+02 -.295E+02 0.194E+02 0.795E+02 0.298E+02 -.328E+00 -.882E-01 -.275E+00 0.408E-02 -.101E-02 -.780E-04 -.191E+02 0.794E+02 -.295E+02 0.194E+02 -.795E+02 0.298E+02 -.328E+00 0.882E-01 -.275E+00 0.408E-02 0.101E-02 -.780E-04 0.191E+02 0.794E+02 0.295E+02 -.194E+02 -.795E+02 -.298E+02 0.328E+00 0.882E-01 0.275E+00 -.408E-02 0.101E-02 0.780E-04 0.248E+02 -.217E+03 0.967E+02 -.348E+02 0.253E+03 -.116E+03 0.101E+02 -.356E+02 0.194E+02 0.198E-02 0.285E-02 -.728E-02 -.248E+02 -.217E+03 -.967E+02 0.348E+02 0.253E+03 0.116E+03 -.101E+02 -.356E+02 -.194E+02 -.198E-02 0.285E-02 0.728E-02 -.248E+02 0.217E+03 -.967E+02 0.348E+02 -.253E+03 0.116E+03 -.101E+02 0.356E+02 -.194E+02 -.198E-02 -.285E-02 0.728E-02 0.248E+02 0.217E+03 0.967E+02 -.348E+02 -.253E+03 -.116E+03 0.101E+02 0.356E+02 0.194E+02 0.198E-02 -.285E-02 -.728E-02 0.850E+01 0.227E+03 0.112E+03 -.171E+02 -.263E+03 -.134E+03 0.860E+01 0.363E+02 0.219E+02 -.168E-02 -.431E-03 -.213E-03 -.850E+01 0.227E+03 -.112E+03 0.171E+02 -.263E+03 0.134E+03 -.860E+01 0.363E+02 -.219E+02 0.168E-02 -.432E-03 0.213E-03 -.850E+01 -.227E+03 -.112E+03 0.171E+02 0.263E+03 0.134E+03 -.860E+01 -.363E+02 -.219E+02 0.168E-02 0.431E-03 0.213E-03 0.850E+01 -.227E+03 0.112E+03 -.171E+02 0.263E+03 -.134E+03 0.860E+01 -.363E+02 0.219E+02 -.168E-02 0.432E-03 -.213E-03 0.357E+02 0.430E+01 -.233E+03 -.500E+02 -.509E+01 0.274E+03 0.143E+02 0.755E+00 -.415E+02 -.301E-02 -.309E-02 0.962E-03 -.357E+02 0.430E+01 0.233E+03 0.500E+02 -.509E+01 -.274E+03 -.143E+02 0.755E+00 0.415E+02 0.301E-02 -.309E-02 -.962E-03 -.357E+02 -.430E+01 0.233E+03 0.500E+02 0.509E+01 -.274E+03 -.143E+02 -.755E+00 0.415E+02 0.301E-02 0.309E-02 -.962E-03 0.357E+02 -.430E+01 -.233E+03 -.500E+02 0.509E+01 0.274E+03 0.143E+02 -.755E+00 -.415E+02 -.301E-02 0.309E-02 0.962E-03 -.108E+02 -.201E+03 0.106E+03 0.237E+01 0.235E+03 -.124E+03 0.851E+01 -.339E+02 0.178E+02 -.130E-04 -.104E-02 0.396E-02 0.108E+02 -.201E+03 -.106E+03 -.237E+01 0.235E+03 0.124E+03 -.851E+01 -.339E+02 -.178E+02 0.128E-04 -.105E-02 -.396E-02 0.108E+02 0.201E+03 -.106E+03 -.237E+01 -.235E+03 0.124E+03 -.851E+01 0.339E+02 -.178E+02 0.130E-04 0.104E-02 -.396E-02 -.108E+02 0.201E+03 0.106E+03 0.237E+01 -.235E+03 -.124E+03 0.851E+01 0.339E+02 0.178E+02 -.128E-04 0.105E-02 0.396E-02 0.137E+02 0.196E+03 0.106E+03 -.244E+02 -.228E+03 -.124E+03 0.108E+02 0.323E+02 0.174E+02 0.129E-02 -.422E-02 -.597E-02 -.137E+02 0.196E+03 -.106E+03 0.244E+02 -.228E+03 0.124E+03 -.108E+02 0.323E+02 -.174E+02 -.129E-02 -.422E-02 0.597E-02 -.137E+02 -.196E+03 -.106E+03 0.244E+02 0.228E+03 0.124E+03 -.108E+02 -.323E+02 -.174E+02 -.129E-02 0.422E-02 0.597E-02 0.137E+02 -.196E+03 0.106E+03 -.244E+02 0.228E+03 -.124E+03 0.108E+02 -.323E+02 0.174E+02 0.129E-02 0.422E-02 -.597E-02 0.278E+02 -.161E+01 -.221E+03 -.404E+02 0.247E+01 0.260E+03 0.126E+02 -.843E+00 -.391E+02 -.425E-03 0.245E-02 0.932E-02 -.278E+02 -.161E+01 0.221E+03 0.404E+02 0.247E+01 -.260E+03 -.126E+02 -.843E+00 0.391E+02 0.425E-03 0.245E-02 -.932E-02 -.278E+02 0.161E+01 0.221E+03 0.404E+02 -.247E+01 -.260E+03 -.126E+02 0.843E+00 0.391E+02 0.425E-03 -.245E-02 -.932E-02 0.278E+02 0.161E+01 -.221E+03 -.404E+02 -.247E+01 0.260E+03 0.126E+02 0.843E+00 -.391E+02 -.425E-03 -.245E-02 0.932E-02 -.246E+03 -.496E+02 -.110E+02 0.287E+03 0.563E+02 0.149E+02 -.404E+02 -.668E+01 -.387E+01 -.145E-02 0.833E-03 0.480E-03 0.246E+03 -.496E+02 0.110E+02 -.287E+03 0.563E+02 -.149E+02 0.404E+02 -.668E+01 0.387E+01 0.145E-02 0.832E-03 -.480E-03 0.246E+03 0.496E+02 0.110E+02 -.287E+03 -.563E+02 -.149E+02 0.404E+02 0.668E+01 0.387E+01 0.145E-02 -.833E-03 -.480E-03 -.246E+03 0.496E+02 -.110E+02 0.287E+03 -.563E+02 0.149E+02 -.404E+02 0.668E+01 -.387E+01 -.145E-02 -.832E-03 0.480E-03 -.274E+03 0.194E+02 -.130E+01 0.321E+03 -.209E+02 0.191E+01 -.473E+02 0.145E+01 -.614E+00 -.360E-02 -.406E-03 0.642E-03 0.274E+03 0.194E+02 0.130E+01 -.321E+03 -.209E+02 -.191E+01 0.473E+02 0.145E+01 0.614E+00 0.360E-02 -.405E-03 -.642E-03 0.274E+03 -.194E+02 0.130E+01 -.321E+03 0.209E+02 -.191E+01 0.473E+02 -.145E+01 0.614E+00 0.360E-02 0.406E-03 -.642E-03 -.274E+03 -.194E+02 -.130E+01 0.321E+03 0.209E+02 0.191E+01 -.473E+02 -.145E+01 -.614E+00 -.360E-02 0.405E-03 0.642E-03 -.750E+01 -.204E-05 -.117E+03 -.749E+01 -.848E-12 0.854E+02 0.150E+02 0.000E+00 0.319E+02 -.585E-02 -.137E-06 0.344E-02 0.750E+01 0.204E-05 0.117E+03 0.749E+01 0.131E-11 -.854E+02 -.150E+02 0.000E+00 -.319E+02 0.585E-02 0.137E-06 -.344E-02 -.132E+01 0.709E-05 -.103E+03 -.205E+01 -.125E-12 0.699E+02 0.338E+01 0.000E+00 0.333E+02 -.397E-03 0.194E-07 0.223E-02 0.132E+01 -.709E-05 0.103E+03 0.205E+01 -.283E-12 -.699E+02 -.338E+01 0.000E+00 -.333E+02 0.397E-03 -.194E-07 -.223E-02 0.218E+02 0.524E+02 0.786E+00 -.278E+02 -.198E+02 -.994E+01 0.599E+01 -.326E+02 0.919E+01 0.470E-02 0.470E-02 0.631E-02 -.218E+02 0.524E+02 -.786E+00 0.278E+02 -.198E+02 0.994E+01 -.599E+01 -.326E+02 -.919E+01 -.470E-02 0.470E-02 -.631E-02 -.218E+02 -.524E+02 -.786E+00 0.278E+02 0.198E+02 0.994E+01 -.599E+01 0.326E+02 -.919E+01 -.470E-02 -.470E-02 -.631E-02 0.218E+02 -.524E+02 0.786E+00 -.278E+02 0.198E+02 -.994E+01 0.599E+01 0.326E+02 0.919E+01 0.470E-02 -.470E-02 0.631E-02 0.198E+02 -.109E+03 0.141E+03 -.566E+02 0.104E+03 -.157E+03 0.369E+02 0.543E+01 0.158E+02 -.229E-02 -.922E-04 0.124E-01 -.198E+02 -.109E+03 -.141E+03 0.566E+02 0.104E+03 0.157E+03 -.369E+02 0.543E+01 -.158E+02 0.229E-02 -.922E-04 -.124E-01 -.198E+02 0.109E+03 -.141E+03 0.566E+02 -.104E+03 0.157E+03 -.369E+02 -.543E+01 -.158E+02 0.229E-02 0.922E-04 -.124E-01 0.198E+02 0.109E+03 0.141E+03 -.566E+02 -.104E+03 -.157E+03 0.369E+02 -.543E+01 0.158E+02 -.229E-02 0.922E-04 0.124E-01 0.252E+02 0.110E+03 0.952E+02 -.626E+02 -.987E+02 -.959E+02 0.374E+02 -.112E+02 0.627E+00 -.283E-02 0.319E-02 -.452E-02 -.252E+02 0.110E+03 -.952E+02 0.626E+02 -.987E+02 0.959E+02 -.374E+02 -.112E+02 -.627E+00 0.283E-02 0.319E-02 0.452E-02 -.252E+02 -.110E+03 -.952E+02 0.626E+02 0.987E+02 0.959E+02 -.374E+02 0.112E+02 -.627E+00 0.283E-02 -.319E-02 0.452E-02 0.252E+02 -.110E+03 0.952E+02 -.626E+02 0.987E+02 -.959E+02 0.374E+02 0.112E+02 0.627E+00 -.283E-02 -.319E-02 -.452E-02 -.187E+02 0.341E+02 -.288E+02 0.402E+02 -.123E+02 0.417E+02 -.214E+02 -.218E+02 -.129E+02 -.538E-02 -.432E-02 0.671E-03 0.187E+02 0.341E+02 0.288E+02 -.402E+02 -.123E+02 -.417E+02 0.214E+02 -.218E+02 0.129E+02 0.538E-02 -.432E-02 -.671E-03 0.187E+02 -.341E+02 0.288E+02 -.402E+02 0.123E+02 -.417E+02 0.214E+02 0.218E+02 0.129E+02 0.538E-02 0.432E-02 -.671E-03 -.187E+02 -.341E+02 -.288E+02 0.402E+02 0.123E+02 0.417E+02 -.214E+02 0.218E+02 -.129E+02 -.538E-02 0.432E-02 0.671E-03 0.336E+02 0.313E-06 -.495E+02 -.616E+02 0.175E-11 0.267E+02 0.281E+02 0.000E+00 0.228E+02 0.851E-02 0.570E-06 -.671E-03 -.336E+02 -.313E-06 0.495E+02 0.616E+02 -.106E-11 -.267E+02 -.281E+02 0.000E+00 -.228E+02 -.851E-02 -.570E-06 0.671E-03 -.729E+02 -.872E-05 -.337E+02 0.807E+02 0.175E-12 0.350E+02 -.787E+01 0.000E+00 -.118E+01 -.922E-04 -.374E-07 0.489E-04 0.729E+02 0.872E-05 0.337E+02 -.807E+02 -.749E-13 -.350E+02 0.787E+01 0.000E+00 0.118E+01 0.922E-04 0.374E-07 -.489E-04 0.299E+02 -.410E-06 -.926E+02 -.337E+02 -.530E-14 0.100E+03 0.382E+01 -.339E-20 -.752E+01 -.286E-03 -.670E-07 -.715E-04 -.299E+02 0.410E-06 0.926E+02 0.337E+02 0.596E-13 -.100E+03 -.382E+01 0.339E-20 0.752E+01 0.286E-03 0.670E-07 0.715E-04 -.523E+02 0.239E-06 -.393E+02 0.590E+02 0.393E-12 0.423E+02 -.667E+01 0.000E+00 -.299E+01 -.806E-03 0.258E-08 -.594E-03 0.523E+02 -.239E-06 0.393E+02 -.590E+02 -.454E-12 -.423E+02 0.667E+01 0.000E+00 0.299E+01 0.806E-03 -.258E-08 0.594E-03 0.494E+02 0.283E-05 -.874E+02 -.548E+02 -.246E-12 0.941E+02 0.531E+01 0.424E-21 -.657E+01 -.747E-05 -.236E-08 -.386E-03 -.494E+02 -.283E-05 0.874E+02 0.548E+02 0.148E-12 -.941E+02 -.531E+01 -.424E-21 0.657E+01 0.747E-05 0.236E-08 0.386E-03 -.357E+02 0.276E+02 -.482E+02 0.400E+02 -.296E+02 0.534E+02 -.434E+01 0.195E+01 -.515E+01 -.176E-03 0.485E-03 -.679E-04 0.357E+02 0.276E+02 0.482E+02 -.400E+02 -.296E+02 -.534E+02 0.434E+01 0.195E+01 0.515E+01 0.176E-03 0.485E-03 0.679E-04 0.357E+02 -.276E+02 0.482E+02 -.400E+02 0.296E+02 -.534E+02 0.434E+01 -.195E+01 0.515E+01 0.176E-03 -.485E-03 0.679E-04 -.357E+02 -.276E+02 -.482E+02 0.400E+02 0.296E+02 0.534E+02 -.434E+01 -.195E+01 -.515E+01 -.176E-03 -.485E-03 -.679E-04 0.383E+02 0.660E+02 0.218E+02 -.422E+02 -.722E+02 -.238E+02 0.395E+01 0.617E+01 0.209E+01 -.215E-03 0.122E-03 0.271E-03 -.383E+02 0.660E+02 -.218E+02 0.422E+02 -.722E+02 0.238E+02 -.395E+01 0.617E+01 -.209E+01 0.215E-03 0.122E-03 -.271E-03 -.383E+02 -.660E+02 -.218E+02 0.422E+02 0.722E+02 0.238E+02 -.395E+01 -.617E+01 -.209E+01 0.215E-03 -.122E-03 -.271E-03 0.383E+02 -.660E+02 0.218E+02 -.422E+02 0.722E+02 -.238E+02 0.395E+01 -.617E+01 0.209E+01 -.215E-03 -.122E-03 0.271E-03 -.614E+02 -.170E+02 0.486E+02 0.683E+02 0.164E+02 -.526E+02 -.683E+01 0.650E+00 0.404E+01 0.596E-03 -.777E-04 0.329E-03 0.614E+02 -.170E+02 -.486E+02 -.683E+02 0.164E+02 0.526E+02 0.683E+01 0.650E+00 -.404E+01 -.596E-03 -.777E-04 -.329E-03 0.614E+02 0.170E+02 -.486E+02 -.683E+02 -.164E+02 0.526E+02 0.683E+01 -.650E+00 -.404E+01 -.596E-03 0.777E-04 -.329E-03 -.614E+02 0.170E+02 0.486E+02 0.683E+02 -.164E+02 -.526E+02 -.683E+01 -.650E+00 0.404E+01 0.596E-03 0.777E-04 0.329E-03 -.242E+02 -.459E+02 -.241E+02 0.259E+02 0.494E+02 0.308E+02 -.181E+01 -.355E+01 -.673E+01 -.228E-03 -.187E-03 0.566E-03 0.242E+02 -.459E+02 0.241E+02 -.259E+02 0.494E+02 -.308E+02 0.181E+01 -.355E+01 0.673E+01 0.228E-03 -.187E-03 -.566E-03 0.242E+02 0.459E+02 0.241E+02 -.259E+02 -.494E+02 -.308E+02 0.181E+01 0.355E+01 0.673E+01 0.228E-03 0.187E-03 -.566E-03 -.242E+02 0.459E+02 -.241E+02 0.259E+02 -.494E+02 0.308E+02 -.181E+01 0.355E+01 -.673E+01 -.228E-03 0.187E-03 0.566E-03 -.497E+02 0.230E+02 0.643E+02 0.550E+02 -.227E+02 -.709E+02 -.526E+01 -.340E+00 0.651E+01 -.745E-03 0.634E-03 0.103E-03 0.497E+02 0.230E+02 -.643E+02 -.550E+02 -.227E+02 0.709E+02 0.526E+01 -.340E+00 -.651E+01 0.745E-03 0.634E-03 -.103E-03 0.497E+02 -.230E+02 -.643E+02 -.550E+02 0.227E+02 0.709E+02 0.526E+01 0.340E+00 -.651E+01 0.745E-03 -.634E-03 -.103E-03 -.497E+02 -.230E+02 0.643E+02 0.550E+02 0.227E+02 -.709E+02 -.526E+01 0.340E+00 0.651E+01 -.745E-03 -.634E-03 0.103E-03 -.347E+02 0.544E+02 -.235E+02 0.379E+02 -.589E+02 0.294E+02 -.322E+01 0.448E+01 -.592E+01 -.293E-03 0.276E-03 -.302E-03 0.347E+02 0.544E+02 0.235E+02 -.379E+02 -.589E+02 -.294E+02 0.322E+01 0.448E+01 0.592E+01 0.293E-03 0.276E-03 0.302E-03 0.347E+02 -.544E+02 0.235E+02 -.379E+02 0.589E+02 -.294E+02 0.322E+01 -.448E+01 0.592E+01 0.293E-03 -.276E-03 0.302E-03 -.347E+02 -.544E+02 -.235E+02 0.379E+02 0.589E+02 0.294E+02 -.322E+01 -.448E+01 -.592E+01 -.293E-03 -.276E-03 -.302E-03 -.226E+01 0.803E+02 -.281E+01 0.290E+01 -.881E+02 0.219E+01 -.676E+00 0.768E+01 0.613E+00 -.314E-03 0.599E-04 -.824E-04 0.226E+01 0.803E+02 0.281E+01 -.290E+01 -.881E+02 -.219E+01 0.676E+00 0.768E+01 -.613E+00 0.313E-03 0.599E-04 0.824E-04 0.226E+01 -.803E+02 0.281E+01 -.290E+01 0.881E+02 -.219E+01 0.676E+00 -.768E+01 -.613E+00 0.314E-03 -.599E-04 0.824E-04 -.226E+01 -.803E+02 -.281E+01 0.290E+01 0.881E+02 0.219E+01 -.676E+00 -.768E+01 0.613E+00 -.313E-03 -.599E-04 -.824E-04 0.451E+02 -.117E+02 0.213E+02 -.518E+02 0.135E+02 -.251E+02 0.671E+01 -.187E+01 0.379E+01 -.856E-03 0.247E-03 -.109E-03 -.451E+02 -.117E+02 -.213E+02 0.518E+02 0.135E+02 0.251E+02 -.671E+01 -.187E+01 -.379E+01 0.856E-03 0.247E-03 0.109E-03 -.451E+02 0.117E+02 -.213E+02 0.518E+02 -.135E+02 0.251E+02 -.671E+01 0.187E+01 -.379E+01 0.856E-03 -.247E-03 0.109E-03 0.451E+02 0.117E+02 0.213E+02 -.518E+02 -.135E+02 -.251E+02 0.671E+01 0.187E+01 0.379E+01 -.856E-03 -.247E-03 -.109E-03 -.592E+02 -.125E-05 0.158E+02 0.663E+02 -.835E-12 -.182E+02 -.704E+01 0.000E+00 0.243E+01 0.138E-04 0.103E-06 0.177E-03 0.592E+02 0.125E-05 -.158E+02 -.663E+02 0.904E-12 0.182E+02 0.704E+01 0.000E+00 -.243E+01 -.138E-04 -.103E-06 -.177E-03 0.134E+02 0.265E-07 -.792E+02 -.138E+02 0.552E-12 0.874E+02 0.442E+00 -.212E-21 -.811E+01 0.195E-03 -.129E-08 0.917E-03 -.134E+02 -.265E-07 0.792E+02 0.138E+02 0.354E-12 -.874E+02 -.442E+00 0.212E-21 0.811E+01 -.195E-03 0.129E-08 -.917E-03 ----------------------------------------------------------------------------------------------- -.735E-10 -.702E-10 -.136E-09 -.512E-12 0.541E-12 -.654E-12 -.196E-13 0.160E-13 -.355E-14 -.891E-11 0.982E-11 0.163E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37821 0.00000 3.90744 -0.003975 -0.000000 -0.002602 5.48962 0.00000 5.41866 0.003975 -0.000000 0.002602 2.97087 0.00000 8.71894 -0.002135 -0.000000 0.016586 15.89697 0.00000 0.60716 0.002135 -0.000000 -0.016586 22.84664 4.96130 7.82340 0.008038 0.005631 -0.006124 15.75171 4.96130 1.39704 -0.008038 0.005631 0.006124 5.88645 3.03601 1.44987 -0.008038 -0.005631 0.006124 12.98139 3.03601 7.87623 0.008038 -0.005631 -0.006124 9.43392 0.00000 4.66305 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.50129 3.99866 4.68947 -0.000000 -0.000000 -0.000000 14.36655 3.99866 4.63664 -0.000000 -0.000000 -0.000000 19.54113 4.00653 2.21467 0.011958 -0.002789 0.016306 19.05722 4.00653 7.00578 -0.011958 -0.002789 -0.016306 9.19196 3.99078 7.05860 -0.011958 0.002789 -0.016306 9.67588 3.99078 2.26750 0.011958 0.002789 0.016306 21.18942 5.28318 4.74945 0.041195 0.051433 -0.008873 17.40892 5.28318 4.47099 -0.041195 0.051433 0.008873 7.54367 2.71413 4.52382 -0.041195 -0.051433 0.008873 11.32417 2.71413 4.80228 0.041195 -0.051433 -0.008873 16.93951 2.72992 9.22963 0.037886 0.030477 0.003635 21.65884 2.72992 -0.00918 -0.037886 0.030477 -0.003635 11.79359 5.26739 0.04365 -0.037886 -0.030477 -0.003635 7.07425 5.26739 9.28245 0.037886 -0.030477 0.003635 3.88839 0.00000 2.51250 0.006526 -0.000000 -0.006762 14.97945 0.00000 6.81361 -0.006526 -0.000000 0.006762 2.23134 0.00000 5.66103 0.002608 -0.000000 0.008196 16.63650 0.00000 3.66507 -0.002608 -0.000000 -0.008196 23.24037 6.19754 1.18684 -0.006285 0.011013 -0.011073 15.35798 6.19754 8.03360 0.006285 0.011013 0.011073 5.49272 1.79977 8.08643 0.006285 -0.011013 0.011073 13.37512 1.79977 1.23967 -0.006285 -0.011013 -0.011073 20.32780 3.85945 8.57535 -0.019784 -0.008392 -0.000229 18.27054 3.85945 0.64510 0.019784 -0.008392 0.000229 8.40529 4.13787 0.69792 0.019784 0.008392 0.000229 10.46255 4.13787 8.62818 -0.019784 0.008392 -0.000229 20.78127 4.15736 3.87928 -0.006830 -0.025031 0.014861 17.81707 4.15736 5.34116 0.006830 -0.025031 -0.014861 7.95182 3.83995 5.39399 0.006830 0.025031 -0.014861 10.91602 3.83995 3.93211 -0.006830 0.025031 0.014861 20.61107 5.12370 6.09643 -0.032409 -0.021931 -0.003363 17.98728 5.12370 3.12402 0.032409 -0.021931 0.003363 8.12202 2.87361 3.17685 0.032409 0.021931 0.003363 10.74582 2.87361 6.14926 -0.032409 0.021931 -0.003363 20.74555 6.58042 4.13162 -0.021955 -0.005295 0.020906 17.85279 6.58042 5.08883 0.021955 -0.005295 -0.020906 7.98754 1.41689 5.14166 0.021955 0.005295 -0.020906 10.88030 1.41689 4.18445 -0.021955 0.005295 0.020906 20.27832 1.44037 8.83548 -0.017479 -0.012681 -0.000402 18.32002 1.44037 0.38497 0.017479 -0.012681 0.000402 8.45477 6.55694 0.43780 0.017479 0.012681 0.000402 10.41307 6.55694 8.88830 -0.017479 0.012681 -0.000402 21.12542 2.91736 1.37211 0.004571 0.000748 0.002976 17.47293 2.91736 7.84834 -0.004571 0.000748 -0.002976 7.60767 5.07995 7.90116 -0.004571 -0.000748 -0.002976 11.26017 5.07995 1.42494 0.004571 -0.000748 0.002976 22.67569 5.36001 4.85260 0.012655 -0.027375 -0.001751 15.92266 5.36001 4.36785 -0.012655 -0.027375 0.001751 6.05740 2.63731 4.42068 -0.012655 0.027375 0.001751 12.81043 2.63731 4.90542 0.012655 0.027375 -0.001751 3.39655 2.68119 0.10607 0.072330 -0.018101 0.028063 15.47129 2.68119 9.22003 -0.072330 -0.018101 -0.028063 25.33654 5.31612 9.16720 -0.072330 0.018101 -0.028063 13.26181 5.31612 0.05324 0.072330 0.018101 0.028063 0.72446 0.00000 1.95420 0.000385 -0.000000 -0.038263 18.14338 0.00000 7.37190 -0.000385 -0.000000 0.038263 9.96357 0.00000 6.62151 0.008747 -0.000000 -0.002977 8.90427 0.00000 2.70460 -0.008747 -0.000000 0.002977 3.56684 2.75362 6.06518 0.021222 0.004666 0.007816 15.30100 2.75362 3.26092 -0.021222 0.004666 -0.007816 25.16625 5.24369 3.20809 -0.021222 -0.004666 -0.007816 13.43210 5.24369 6.01235 0.021222 -0.004666 0.007816 20.24526 5.81366 1.49895 0.013146 0.010851 0.033873 18.35308 5.81366 7.72150 -0.013146 0.010851 -0.033873 8.48783 2.18365 7.77433 -0.013146 -0.010851 -0.033873 10.38001 2.18365 1.55177 0.013146 -0.010851 0.033873 19.73454 2.23708 6.15757 0.013100 0.015088 -0.006855 18.86380 2.23708 3.06287 -0.013100 0.015088 0.006855 8.99855 5.76023 3.11570 -0.013100 -0.015088 0.006855 9.86929 5.76023 6.21040 0.013100 -0.015088 -0.006855 3.60474 2.99086 3.15282 0.009140 0.047533 0.020084 15.26310 2.99086 6.17328 -0.009140 0.047533 -0.020084 25.12835 5.00645 6.12046 -0.009140 -0.047533 -0.020084 13.47000 5.00645 3.09999 0.009140 -0.047533 0.020084 12.20630 0.00000 7.93175 -0.006412 -0.000000 -0.016028 6.66154 0.00000 1.39436 0.006412 -0.000000 0.016028 1.69573 0.00000 2.11690 -0.061666 -0.000000 0.060075 17.17211 0.00000 7.20920 0.061666 -0.000000 -0.060075 0.29569 0.00000 2.82749 0.047072 -0.000000 -0.040924 18.57215 0.00000 6.49861 -0.047072 -0.000000 0.040924 10.86974 0.00000 7.04373 0.035541 -0.000000 -0.038780 7.99810 0.00000 2.28237 -0.035541 -0.000000 0.038780 9.35623 0.00000 7.37919 -0.034834 -0.000000 0.009951 9.51161 0.00000 1.94691 0.034834 -0.000000 -0.009951 4.18597 2.45111 6.79954 0.013133 -0.001063 -0.028132 14.68187 2.45111 2.52657 -0.013133 -0.001063 0.028132 24.54712 5.54620 2.47374 -0.013133 0.001063 0.028132 14.05122 5.54620 6.74671 0.013133 0.001063 -0.028132 3.06579 1.93794 5.80240 -0.002900 0.000569 0.012072 15.80205 1.93794 3.52370 0.002900 0.000569 -0.012072 25.66730 6.05937 3.47087 0.002900 -0.000569 -0.012072 12.93104 6.05937 5.74957 -0.002900 -0.000569 0.012072 21.10312 5.73584 1.01877 0.016186 0.015035 0.011496 17.49522 5.73584 8.20168 -0.016186 0.015035 -0.011496 7.62997 2.26148 8.25450 -0.016186 -0.015035 -0.011496 11.23787 2.26148 1.07160 0.016186 -0.015035 0.011496 20.49532 6.25824 2.34723 -0.016886 -0.009169 -0.030226 18.10303 6.25824 6.87322 0.016886 -0.009169 0.030226 8.23777 1.73907 6.92605 0.016886 0.009169 0.030226 10.63007 1.73907 2.40006 -0.016886 0.009169 -0.030226 20.36589 2.27052 5.41457 -0.017774 0.005596 -0.031507 18.23246 2.27052 3.80588 0.017774 0.005596 0.031507 8.36721 5.72680 3.85871 0.017774 -0.005596 0.031507 10.50063 5.72680 5.46740 -0.017774 -0.005596 -0.031507 20.14880 1.69315 6.86487 -0.006980 -0.000714 -0.000073 18.44955 1.69315 2.35558 0.006980 -0.000714 0.000073 8.58429 6.30416 2.40841 0.006980 0.000714 0.000073 10.28355 6.30416 6.91770 -0.006980 0.000714 -0.000073 3.68306 2.00852 3.06835 -0.014119 -0.025947 -0.001573 15.18478 2.00852 6.25775 0.014119 -0.025947 0.001573 25.05003 5.98879 6.20492 0.014119 0.025947 0.001573 13.54831 5.98879 3.01552 -0.014119 0.025947 -0.001573 22.49691 3.21000 2.57256 -0.010636 -0.028694 0.005673 16.10143 3.21000 6.64789 0.010636 -0.028694 -0.005673 6.23618 4.78731 6.70072 0.010636 0.028694 -0.005673 12.63166 4.78731 2.62538 -0.010636 0.028694 0.005673 13.15432 0.00000 7.63555 0.011845 -0.000000 0.002287 5.71352 0.00000 1.69055 -0.011845 -0.000000 -0.002287 12.17954 0.00000 8.91274 0.028400 -0.000000 0.008056 6.68830 0.00000 0.41336 -0.028400 -0.000000 -0.008056 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1883845304 eV energy without entropy= -689.1883845304 energy(sigma->0) = -689.18838453 d Force = 0.2168777E-02[ 0.521E-03, 0.382E-02] d Energy = 0.1882553E-02 0.286E-03 d Force = 0.7073331E+00[ 0.702E+00, 0.712E+00] d Ewald =-0.8382203E+00 0.155E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4777131E-03 (-0.3311494E-01) number of electron 559.9999895 magnetization augmentation part 35.1035231 magnetization free energy = -0.676460101495E+03 energy without entropy= -0.676460101495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.6663715E-03 (-0.8136362E-03) number of electron 559.9999895 magnetization augmentation part 35.1059751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9525 0.9525 free energy = -0.676460767867E+03 energy without entropy= -0.676460767867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5807698E-04 (-0.1729589E-04) number of electron 559.9999895 magnetization augmentation part 35.1055437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5165 1.0688 1.9642 free energy = -0.676460709790E+03 energy without entropy= -0.676460709790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.9998235E-05 (-0.1148372E-04) number of electron 559.9999895 magnetization augmentation part 35.1048217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4602 2.3305 1.0250 1.0250 free energy = -0.676460699792E+03 energy without entropy= -0.676460699792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) :-0.1726861E-05 (-0.1908536E-05) number of electron 559.9999895 magnetization augmentation part 35.1048217 magnetization free energy = -0.676460701518E+03 energy without entropy= -0.676460701518E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2355 2 -35.2355 3 -34.9199 4 -34.9199 5 -34.8145 6 -34.8145 7 -34.8145 8 -34.8145 9 -38.8895 10 -38.9801 11 -38.8400 12 -38.8400 13 -38.8369 14 -38.8369 15 -38.8369 16 -38.8369 17 -95.0071 18 -95.0071 19 -95.0071 20 -95.0071 21 -94.7109 22 -94.7109 23 -94.7109 24 -94.7109 25 -93.7434 26 -93.7434 27 -93.2016 28 -93.2016 29 -93.0678 30 -93.0678 31 -93.0678 32 -93.0678 33 -74.2960 34 -74.2960 35 -74.2960 36 -74.2960 37 -74.5296 38 -74.5296 39 -74.5296 40 -74.5296 41 -74.4888 42 -74.4888 43 -74.4888 44 -74.4888 45 -74.6830 46 -74.6830 47 -74.6830 48 -74.6830 49 -74.4454 50 -74.4454 51 -74.4454 52 -74.4454 53 -74.3755 54 -74.3755 55 -74.3755 56 -74.3755 57 -74.5864 58 -74.5864 59 -74.5864 60 -74.5864 61 -74.0393 62 -74.0393 63 -74.0393 64 -74.0393 65 -75.0060 66 -75.0060 67 -74.6577 68 -74.6577 69 -74.9191 70 -74.9191 71 -74.9191 72 -74.9191 73 -74.7438 74 -74.7438 75 -74.7438 76 -74.7438 77 -75.2141 78 -75.2140 79 -75.2141 80 -75.2140 81 -74.9509 82 -74.9509 83 -74.9509 84 -74.9509 85 -74.9237 86 -74.9237 87 -38.5060 88 -38.5060 89 -38.9028 90 -38.9028 91 -37.8054 92 -37.8054 93 -38.7552 94 -38.7552 95 -38.0539 96 -38.0539 97 -38.0539 98 -38.0539 99 -38.3837 100 -38.3838 101 -38.3837 102 -38.3838 103 -38.1825 104 -38.1825 105 -38.1825 106 -38.1825 107 -38.3332 108 -38.3332 109 -38.3332 110 -38.3332 111 -38.9186 112 -38.9185 113 -38.9186 114 -38.9185 115 -38.7020 116 -38.7020 117 -38.7020 118 -38.7020 119 -38.4441 120 -38.4441 121 -38.4441 122 -38.4441 123 -38.2600 124 -38.2600 125 -38.2600 126 -38.2600 127 -38.4219 128 -38.4219 129 -38.5653 130 -38.5653 E-fermi : -0.0342 XC(G=0): -8.6718 alpha+bet : -7.9205 Fermi energy: -0.0341728068 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9606 2.00000 2 -27.9606 2.00000 3 -27.6619 2.00000 4 -27.6618 2.00000 5 -27.5522 2.00000 6 -27.5522 2.00000 7 -27.5460 2.00000 8 -27.5459 2.00000 9 -23.4579 2.00000 10 -23.4484 2.00000 11 -23.3899 2.00000 12 -23.3867 2.00000 13 -23.1400 2.00000 14 -23.1343 2.00000 15 -23.0794 2.00000 16 -23.0745 2.00000 17 -19.9720 2.00000 18 -19.9364 2.00000 19 -19.9207 2.00000 20 -19.8815 2.00000 21 -19.7789 2.00000 22 -19.7574 2.00000 23 -19.7328 2.00000 24 -19.7312 2.00000 25 -19.6626 2.00000 26 -19.6445 2.00000 27 -19.6392 2.00000 28 -19.6338 2.00000 29 -19.5656 2.00000 30 -19.5588 2.00000 31 -19.5512 2.00000 32 -19.5428 2.00000 33 -19.5309 2.00000 34 -19.5243 2.00000 35 -19.4857 2.00000 36 -19.4775 2.00000 37 -19.3008 2.00000 38 -19.2632 2.00000 39 -19.2164 2.00000 40 -19.2161 2.00000 41 -19.2099 2.00000 42 -19.1988 2.00000 43 -19.1844 2.00000 44 -19.1806 2.00000 45 -19.1748 2.00000 46 -19.1703 2.00000 47 -19.1101 2.00000 48 -19.0912 2.00000 49 -19.0876 2.00000 50 -19.0442 2.00000 51 -18.9870 2.00000 52 -18.9485 2.00000 53 -18.9472 2.00000 54 -18.9379 2.00000 55 -18.8988 2.00000 56 -18.8834 2.00000 57 -18.8815 2.00000 58 -18.8767 2.00000 59 -18.8408 2.00000 60 -18.8201 2.00000 61 -18.7837 2.00000 62 -18.7610 2.00000 63 -13.4145 2.00000 64 -13.4130 2.00000 65 -12.8437 2.00000 66 -12.8372 2.00000 67 -12.7933 2.00000 68 -12.7897 2.00000 69 -12.7054 2.00000 70 -12.7026 2.00000 71 -11.4755 2.00000 72 -11.4753 2.00000 73 -11.4669 2.00000 74 -11.4645 2.00000 75 -11.4358 2.00000 76 -11.4358 2.00000 77 -11.1976 2.00000 78 -11.1936 2.00000 79 -11.1730 2.00000 80 -11.1682 2.00000 81 -11.1628 2.00000 82 -11.1616 2.00000 83 -11.1350 2.00000 84 -11.1276 2.00000 85 -11.1043 2.00000 86 -11.0992 2.00000 87 -11.0718 2.00000 88 -11.0684 2.00000 89 -11.0507 2.00000 90 -11.0455 2.00000 91 -11.0436 2.00000 92 -11.0433 2.00000 93 -11.0318 2.00000 94 -11.0296 2.00000 95 -9.4717 2.00000 96 -9.2976 2.00000 97 -9.2701 2.00000 98 -9.0944 2.00000 99 -9.0839 2.00000 100 -8.8403 2.00000 101 -8.8356 2.00000 102 -8.6848 2.00000 103 -8.0346 2.00000 104 -7.8619 2.00000 105 -7.8471 2.00000 106 -7.7008 2.00000 107 -7.6956 2.00000 108 -7.6654 2.00000 109 -7.6441 2.00000 110 -7.6119 2.00000 111 -7.5947 2.00000 112 -7.5097 2.00000 113 -7.4959 2.00000 114 -7.4421 2.00000 115 -7.4407 2.00000 116 -7.4353 2.00000 117 -7.3928 2.00000 118 -7.3481 2.00000 119 -7.3087 2.00000 120 -7.2831 2.00000 121 -7.2788 2.00000 122 -7.2145 2.00000 123 -7.1833 2.00000 124 -7.0693 2.00000 125 -7.0253 2.00000 126 -6.9802 2.00000 127 -6.9735 2.00000 128 -6.8668 2.00000 129 -6.7869 2.00000 130 -6.7569 2.00000 131 -6.6574 2.00000 132 -6.6526 2.00000 133 -6.6381 2.00000 134 -6.5941 2.00000 135 -6.5713 2.00000 136 -6.5143 2.00000 137 -6.3843 2.00000 138 -6.3659 2.00000 139 -6.3638 2.00000 140 -6.2485 2.00000 141 -6.2297 2.00000 142 -6.2170 2.00000 143 -6.0999 2.00000 144 -6.0903 2.00000 145 -5.9558 2.00000 146 -5.9548 2.00000 147 -5.7615 2.00000 148 -5.7189 2.00000 149 -5.3370 2.00000 150 -5.2958 2.00000 151 -5.1633 2.00000 152 -5.1392 2.00000 153 -4.9318 2.00000 154 -4.8500 2.00000 155 -4.8365 2.00000 156 -4.8355 2.00000 157 -4.7512 2.00000 158 -4.6627 2.00000 159 -4.5901 2.00000 160 -4.5723 2.00000 161 -4.5604 2.00000 162 -4.4834 2.00000 163 -4.4408 2.00000 164 -4.4011 2.00000 165 -4.3361 2.00000 166 -4.2972 2.00000 167 -4.1426 2.00000 168 -4.1305 2.00000 169 -3.8107 2.00000 170 -3.7560 2.00000 171 -3.7428 2.00000 172 -3.6914 2.00000 173 -3.6467 2.00000 174 -3.6042 2.00000 175 -3.5407 2.00000 176 -3.5079 2.00000 177 -3.4725 2.00000 178 -3.4612 2.00000 179 -3.4191 2.00000 180 -3.3632 2.00000 181 -3.2817 2.00000 182 -3.2606 2.00000 183 -3.2574 2.00000 184 -3.2504 2.00000 185 -3.2046 2.00000 186 -3.1884 2.00000 187 -3.1742 2.00000 188 -3.1388 2.00000 189 -3.1380 2.00000 190 -3.1084 2.00000 191 -3.0615 2.00000 192 -2.9970 2.00000 193 -2.9811 2.00000 194 -2.9717 2.00000 195 -2.9201 2.00000 196 -2.8638 2.00000 197 -2.8514 2.00000 198 -2.8354 2.00000 199 -2.8340 2.00000 200 -2.7609 2.00000 201 -2.7598 2.00000 202 -2.6827 2.00000 203 -2.5972 2.00000 204 -2.5874 2.00000 205 -2.5686 2.00000 206 -2.5478 2.00000 207 -2.5376 2.00000 208 -2.5095 2.00000 209 -2.4150 2.00000 210 -2.3961 2.00000 211 -2.3299 2.00000 212 -2.2785 2.00000 213 -2.2769 2.00000 214 -2.2458 2.00000 215 -2.2128 2.00000 216 -2.2033 2.00000 217 -2.1457 2.00000 218 -2.1423 2.00000 219 -2.0745 2.00000 220 -2.0114 2.00000 221 -1.9928 2.00000 222 -1.9656 2.00000 223 -1.9208 2.00000 224 -1.7834 2.00000 225 -1.7794 2.00000 226 -1.7783 2.00000 227 -1.7371 2.00000 228 -1.7052 2.00000 229 -1.5838 2.00000 230 -1.5742 2.00000 231 -1.5375 2.00000 232 -1.5328 2.00000 233 -1.4953 2.00000 234 -1.4891 2.00000 235 -1.3991 2.00000 236 -1.3788 2.00000 237 -1.3160 2.00000 238 -1.2757 2.00000 239 -1.2500 2.00000 240 -1.2123 2.00000 241 -1.2072 2.00000 242 -1.1812 2.00000 243 -1.1745 2.00000 244 -1.1678 2.00000 245 -1.1379 2.00000 246 -1.0874 2.00000 247 -1.0827 2.00000 248 -1.0526 2.00000 249 -1.0426 2.00000 250 -1.0425 2.00000 251 -1.0404 2.00000 252 -0.9739 2.00000 253 -0.9651 2.00000 254 -0.9580 2.00000 255 -0.9469 2.00000 256 -0.9211 2.00000 257 -0.9049 2.00000 258 -0.8850 2.00000 259 -0.8790 2.00000 260 -0.8727 2.00000 261 -0.8516 2.00000 262 -0.8446 2.00000 263 -0.8296 2.00000 264 -0.8256 2.00000 265 -0.8053 2.00000 266 -0.7917 2.00000 267 -0.7502 2.00000 268 -0.7378 2.00000 269 -0.7205 2.00000 270 -0.7115 2.00000 271 -0.6613 2.00000 272 -0.6478 2.00000 273 -0.6471 2.00000 274 -0.6335 2.00000 275 -0.5747 2.00000 276 -0.5625 2.00000 277 -0.5566 2.00000 278 -0.5487 2.00000 279 -0.3658 2.00000 280 -0.3520 2.00000 281 4.6598 0.00000 282 5.7910 0.00000 283 6.0088 0.00000 284 6.3047 0.00000 285 6.4163 0.00000 286 6.5929 0.00000 287 6.6444 0.00000 288 6.7169 0.00000 289 6.8598 0.00000 290 6.9403 0.00000 291 7.0633 0.00000 292 7.1141 0.00000 293 7.1344 0.00000 294 7.2159 0.00000 295 7.3061 0.00000 296 7.3243 0.00000 297 7.3615 0.00000 298 7.4459 0.00000 299 7.5740 0.00000 300 7.6599 0.00000 301 7.6830 0.00000 302 7.6901 0.00000 303 7.7627 0.00000 304 7.7642 0.00000 305 7.7821 0.00000 306 7.8071 0.00000 307 7.8362 0.00000 308 7.9144 0.00000 309 7.9159 0.00000 310 7.9981 0.00000 311 8.0191 0.00000 312 8.0362 0.00000 313 8.0666 0.00000 314 8.0999 0.00000 315 8.1445 0.00000 316 8.1550 0.00000 317 8.1611 0.00000 318 8.1834 0.00000 319 8.1950 0.00000 320 8.2655 0.00000 321 8.2717 0.00000 322 8.2827 0.00000 323 8.3314 0.00000 324 8.4306 0.00000 325 8.4348 0.00000 326 8.4363 0.00000 327 8.4903 0.00000 328 8.4973 0.00000 329 8.5308 0.00000 330 8.6115 0.00000 331 8.6720 0.00000 332 8.6781 0.00000 333 8.6934 0.00000 334 8.6978 0.00000 335 8.7167 0.00000 336 8.7740 0.00000 337 8.7857 0.00000 338 8.8058 0.00000 339 8.9187 0.00000 340 8.9196 0.00000 341 8.9282 0.00000 342 8.9561 0.00000 343 9.0055 0.00000 344 9.0078 0.00000 345 9.0183 0.00000 346 9.0418 0.00000 347 9.1256 0.00000 348 9.1640 0.00000 349 9.1854 0.00000 350 9.2096 0.00000 351 9.2367 0.00000 352 9.2453 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9606 2.00000 2 -27.9606 2.00000 3 -27.6618 2.00000 4 -27.6618 2.00000 5 -27.5522 2.00000 6 -27.5522 2.00000 7 -27.5459 2.00000 8 -27.5459 2.00000 9 -23.4571 2.00000 10 -23.4492 2.00000 11 -23.3907 2.00000 12 -23.3859 2.00000 13 -23.1405 2.00000 14 -23.1338 2.00000 15 -23.0788 2.00000 16 -23.0751 2.00000 17 -19.9719 2.00000 18 -19.9366 2.00000 19 -19.9201 2.00000 20 -19.8827 2.00000 21 -19.7765 2.00000 22 -19.7565 2.00000 23 -19.7346 2.00000 24 -19.7321 2.00000 25 -19.6628 2.00000 26 -19.6429 2.00000 27 -19.6406 2.00000 28 -19.6355 2.00000 29 -19.5674 2.00000 30 -19.5561 2.00000 31 -19.5520 2.00000 32 -19.5415 2.00000 33 -19.5293 2.00000 34 -19.5266 2.00000 35 -19.4814 2.00000 36 -19.4810 2.00000 37 -19.2982 2.00000 38 -19.2658 2.00000 39 -19.2209 2.00000 40 -19.2139 2.00000 41 -19.2104 2.00000 42 -19.2000 2.00000 43 -19.1876 2.00000 44 -19.1781 2.00000 45 -19.1725 2.00000 46 -19.1709 2.00000 47 -19.1049 2.00000 48 -19.0973 2.00000 49 -19.0782 2.00000 50 -19.0504 2.00000 51 -18.9863 2.00000 52 -18.9485 2.00000 53 -18.9481 2.00000 54 -18.9382 2.00000 55 -18.8993 2.00000 56 -18.8826 2.00000 57 -18.8804 2.00000 58 -18.8775 2.00000 59 -18.8404 2.00000 60 -18.8202 2.00000 61 -18.7839 2.00000 62 -18.7610 2.00000 63 -13.4138 2.00000 64 -13.4137 2.00000 65 -12.8409 2.00000 66 -12.8402 2.00000 67 -12.7917 2.00000 68 -12.7912 2.00000 69 -12.7041 2.00000 70 -12.7036 2.00000 71 -11.4757 2.00000 72 -11.4753 2.00000 73 -11.4661 2.00000 74 -11.4652 2.00000 75 -11.4359 2.00000 76 -11.4357 2.00000 77 -11.1958 2.00000 78 -11.1957 2.00000 79 -11.1724 2.00000 80 -11.1721 2.00000 81 -11.1606 2.00000 82 -11.1602 2.00000 83 -11.1319 2.00000 84 -11.1319 2.00000 85 -11.1013 2.00000 86 -11.1013 2.00000 87 -11.0701 2.00000 88 -11.0700 2.00000 89 -11.0486 2.00000 90 -11.0482 2.00000 91 -11.0436 2.00000 92 -11.0434 2.00000 93 -11.0306 2.00000 94 -11.0306 2.00000 95 -9.4612 2.00000 96 -9.3250 2.00000 97 -9.2547 2.00000 98 -9.1299 2.00000 99 -9.0217 2.00000 100 -8.8948 2.00000 101 -8.8024 2.00000 102 -8.6908 2.00000 103 -8.0227 2.00000 104 -7.8902 2.00000 105 -7.8488 2.00000 106 -7.6944 2.00000 107 -7.6802 2.00000 108 -7.6612 2.00000 109 -7.6371 2.00000 110 -7.6338 2.00000 111 -7.5616 2.00000 112 -7.5551 2.00000 113 -7.4708 2.00000 114 -7.4358 2.00000 115 -7.4231 2.00000 116 -7.4121 2.00000 117 -7.3929 2.00000 118 -7.3856 2.00000 119 -7.3005 2.00000 120 -7.2929 2.00000 121 -7.2657 2.00000 122 -7.2253 2.00000 123 -7.1589 2.00000 124 -7.0845 2.00000 125 -7.0155 2.00000 126 -7.0124 2.00000 127 -6.9776 2.00000 128 -6.9342 2.00000 129 -6.7418 2.00000 130 -6.7234 2.00000 131 -6.6947 2.00000 132 -6.6544 2.00000 133 -6.6065 2.00000 134 -6.5871 2.00000 135 -6.5503 2.00000 136 -6.5133 2.00000 137 -6.4268 2.00000 138 -6.3737 2.00000 139 -6.3414 2.00000 140 -6.2500 2.00000 141 -6.2343 2.00000 142 -6.2172 2.00000 143 -6.0948 2.00000 144 -6.0926 2.00000 145 -5.9630 2.00000 146 -5.9457 2.00000 147 -5.7518 2.00000 148 -5.7287 2.00000 149 -5.3247 2.00000 150 -5.3032 2.00000 151 -5.1861 2.00000 152 -5.1351 2.00000 153 -4.8999 2.00000 154 -4.8862 2.00000 155 -4.8321 2.00000 156 -4.7736 2.00000 157 -4.7476 2.00000 158 -4.7128 2.00000 159 -4.5844 2.00000 160 -4.5699 2.00000 161 -4.5263 2.00000 162 -4.5083 2.00000 163 -4.4286 2.00000 164 -4.4173 2.00000 165 -4.3250 2.00000 166 -4.3238 2.00000 167 -4.1513 2.00000 168 -4.1260 2.00000 169 -3.8211 2.00000 170 -3.7713 2.00000 171 -3.7197 2.00000 172 -3.6904 2.00000 173 -3.6373 2.00000 174 -3.6030 2.00000 175 -3.5665 2.00000 176 -3.5225 2.00000 177 -3.4765 2.00000 178 -3.4561 2.00000 179 -3.4059 2.00000 180 -3.3874 2.00000 181 -3.2684 2.00000 182 -3.2670 2.00000 183 -3.2400 2.00000 184 -3.2328 2.00000 185 -3.1863 2.00000 186 -3.1764 2.00000 187 -3.1723 2.00000 188 -3.1669 2.00000 189 -3.1327 2.00000 190 -3.1094 2.00000 191 -3.0649 2.00000 192 -2.9847 2.00000 193 -2.9832 2.00000 194 -2.9506 2.00000 195 -2.9270 2.00000 196 -2.9058 2.00000 197 -2.8792 2.00000 198 -2.8443 2.00000 199 -2.8152 2.00000 200 -2.7515 2.00000 201 -2.7099 2.00000 202 -2.7005 2.00000 203 -2.5948 2.00000 204 -2.5786 2.00000 205 -2.5632 2.00000 206 -2.5557 2.00000 207 -2.5282 2.00000 208 -2.5135 2.00000 209 -2.4265 2.00000 210 -2.3922 2.00000 211 -2.3126 2.00000 212 -2.3113 2.00000 213 -2.2459 2.00000 214 -2.2423 2.00000 215 -2.2110 2.00000 216 -2.1969 2.00000 217 -2.1569 2.00000 218 -2.1301 2.00000 219 -2.1250 2.00000 220 -2.0075 2.00000 221 -1.9931 2.00000 222 -1.9581 2.00000 223 -1.9060 2.00000 224 -1.7877 2.00000 225 -1.7872 2.00000 226 -1.7802 2.00000 227 -1.7302 2.00000 228 -1.7201 2.00000 229 -1.5786 2.00000 230 -1.5769 2.00000 231 -1.5287 2.00000 232 -1.5231 2.00000 233 -1.5087 2.00000 234 -1.4579 2.00000 235 -1.3995 2.00000 236 -1.3912 2.00000 237 -1.3208 2.00000 238 -1.2695 2.00000 239 -1.2656 2.00000 240 -1.2066 2.00000 241 -1.2019 2.00000 242 -1.1825 2.00000 243 -1.1721 2.00000 244 -1.1544 2.00000 245 -1.1302 2.00000 246 -1.1082 2.00000 247 -1.1028 2.00000 248 -1.0753 2.00000 249 -1.0356 2.00000 250 -1.0159 2.00000 251 -1.0109 2.00000 252 -0.9989 2.00000 253 -0.9896 2.00000 254 -0.9683 2.00000 255 -0.9308 2.00000 256 -0.9270 2.00000 257 -0.9096 2.00000 258 -0.8985 2.00000 259 -0.8783 2.00000 260 -0.8595 2.00000 261 -0.8537 2.00000 262 -0.8357 2.00000 263 -0.8137 2.00000 264 -0.7910 2.00000 265 -0.7853 2.00000 266 -0.7768 2.00000 267 -0.7764 2.00000 268 -0.7633 2.00000 269 -0.7231 2.00000 270 -0.7212 2.00000 271 -0.6884 2.00000 272 -0.6539 2.00000 273 -0.6528 2.00000 274 -0.6232 2.00000 275 -0.5810 2.00000 276 -0.5688 2.00000 277 -0.5612 2.00000 278 -0.5048 2.00000 279 -0.3736 2.00000 280 -0.3634 2.00000 281 5.0214 0.00000 282 5.1722 0.00000 283 6.1044 0.00000 284 6.2009 0.00000 285 6.4370 0.00000 286 6.6319 0.00000 287 6.6477 0.00000 288 6.7609 0.00000 289 6.9142 0.00000 290 7.0171 0.00000 291 7.1109 0.00000 292 7.2014 0.00000 293 7.2653 0.00000 294 7.2998 0.00000 295 7.3123 0.00000 296 7.3546 0.00000 297 7.3944 0.00000 298 7.5093 0.00000 299 7.5534 0.00000 300 7.5620 0.00000 301 7.6305 0.00000 302 7.6413 0.00000 303 7.7136 0.00000 304 7.7545 0.00000 305 7.7832 0.00000 306 7.7924 0.00000 307 7.8800 0.00000 308 7.9117 0.00000 309 7.9172 0.00000 310 7.9395 0.00000 311 7.9602 0.00000 312 8.0039 0.00000 313 8.0522 0.00000 314 8.0522 0.00000 315 8.0739 0.00000 316 8.1040 0.00000 317 8.1439 0.00000 318 8.2099 0.00000 319 8.2155 0.00000 320 8.2521 0.00000 321 8.3151 0.00000 322 8.3337 0.00000 323 8.3646 0.00000 324 8.4066 0.00000 325 8.4291 0.00000 326 8.4650 0.00000 327 8.4908 0.00000 328 8.5021 0.00000 329 8.5427 0.00000 330 8.5446 0.00000 331 8.5567 0.00000 332 8.6492 0.00000 333 8.6527 0.00000 334 8.7014 0.00000 335 8.7289 0.00000 336 8.7928 0.00000 337 8.7950 0.00000 338 8.8496 0.00000 339 8.8609 0.00000 340 8.9267 0.00000 341 8.9431 0.00000 342 8.9901 0.00000 343 8.9966 0.00000 344 9.0239 0.00000 345 9.0249 0.00000 346 9.0362 0.00000 347 9.1354 0.00000 348 9.1652 0.00000 349 9.1927 0.00000 350 9.2119 0.00000 351 9.2212 0.00000 352 9.2467 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9606 2.00000 2 -27.9606 2.00000 3 -27.6619 2.00000 4 -27.6618 2.00000 5 -27.5522 2.00000 6 -27.5522 2.00000 7 -27.5460 2.00000 8 -27.5459 2.00000 9 -23.4563 2.00000 10 -23.4500 2.00000 11 -23.3917 2.00000 12 -23.3851 2.00000 13 -23.1410 2.00000 14 -23.1333 2.00000 15 -23.0783 2.00000 16 -23.0757 2.00000 17 -19.9725 2.00000 18 -19.9360 2.00000 19 -19.9203 2.00000 20 -19.8821 2.00000 21 -19.7741 2.00000 22 -19.7569 2.00000 23 -19.7357 2.00000 24 -19.7336 2.00000 25 -19.6634 2.00000 26 -19.6435 2.00000 27 -19.6412 2.00000 28 -19.6352 2.00000 29 -19.5680 2.00000 30 -19.5544 2.00000 31 -19.5533 2.00000 32 -19.5380 2.00000 33 -19.5314 2.00000 34 -19.5271 2.00000 35 -19.4812 2.00000 36 -19.4812 2.00000 37 -19.2946 2.00000 38 -19.2681 2.00000 39 -19.2265 2.00000 40 -19.2166 2.00000 41 -19.2059 2.00000 42 -19.2009 2.00000 43 -19.1894 2.00000 44 -19.1750 2.00000 45 -19.1723 2.00000 46 -19.1720 2.00000 47 -19.1018 2.00000 48 -19.0946 2.00000 49 -19.0734 2.00000 50 -19.0583 2.00000 51 -18.9871 2.00000 52 -18.9482 2.00000 53 -18.9478 2.00000 54 -18.9387 2.00000 55 -18.8998 2.00000 56 -18.8816 2.00000 57 -18.8797 2.00000 58 -18.8784 2.00000 59 -18.8401 2.00000 60 -18.8204 2.00000 61 -18.7842 2.00000 62 -18.7610 2.00000 63 -13.4145 2.00000 64 -13.4130 2.00000 65 -12.8436 2.00000 66 -12.8376 2.00000 67 -12.7927 2.00000 68 -12.7899 2.00000 69 -12.7057 2.00000 70 -12.7020 2.00000 71 -11.4761 2.00000 72 -11.4751 2.00000 73 -11.4659 2.00000 74 -11.4653 2.00000 75 -11.4359 2.00000 76 -11.4357 2.00000 77 -11.1974 2.00000 78 -11.1938 2.00000 79 -11.1725 2.00000 80 -11.1691 2.00000 81 -11.1637 2.00000 82 -11.1611 2.00000 83 -11.1355 2.00000 84 -11.1271 2.00000 85 -11.1038 2.00000 86 -11.1002 2.00000 87 -11.0722 2.00000 88 -11.0680 2.00000 89 -11.0511 2.00000 90 -11.0449 2.00000 91 -11.0440 2.00000 92 -11.0431 2.00000 93 -11.0318 2.00000 94 -11.0297 2.00000 95 -9.4719 2.00000 96 -9.2911 2.00000 97 -9.2602 2.00000 98 -9.1112 2.00000 99 -9.0565 2.00000 100 -8.8780 2.00000 101 -8.8706 2.00000 102 -8.6346 2.00000 103 -8.0266 2.00000 104 -7.8767 2.00000 105 -7.8546 2.00000 106 -7.7175 2.00000 107 -7.6889 2.00000 108 -7.6577 2.00000 109 -7.6416 2.00000 110 -7.6187 2.00000 111 -7.6090 2.00000 112 -7.4741 2.00000 113 -7.4723 2.00000 114 -7.4452 2.00000 115 -7.4350 2.00000 116 -7.4263 2.00000 117 -7.3777 2.00000 118 -7.3554 2.00000 119 -7.2965 2.00000 120 -7.2784 2.00000 121 -7.2659 2.00000 122 -7.2634 2.00000 123 -7.2011 2.00000 124 -7.0846 2.00000 125 -7.0177 2.00000 126 -6.9813 2.00000 127 -6.9780 2.00000 128 -6.8867 2.00000 129 -6.8169 2.00000 130 -6.7654 2.00000 131 -6.6490 2.00000 132 -6.6350 2.00000 133 -6.6093 2.00000 134 -6.5701 2.00000 135 -6.5418 2.00000 136 -6.5261 2.00000 137 -6.4338 2.00000 138 -6.3725 2.00000 139 -6.3552 2.00000 140 -6.2430 2.00000 141 -6.2329 2.00000 142 -6.2102 2.00000 143 -6.1045 2.00000 144 -6.0865 2.00000 145 -5.9730 2.00000 146 -5.9329 2.00000 147 -5.7426 2.00000 148 -5.7391 2.00000 149 -5.3512 2.00000 150 -5.2542 2.00000 151 -5.2111 2.00000 152 -5.1312 2.00000 153 -4.9271 2.00000 154 -4.8839 2.00000 155 -4.7938 2.00000 156 -4.7696 2.00000 157 -4.7648 2.00000 158 -4.6691 2.00000 159 -4.6413 2.00000 160 -4.5609 2.00000 161 -4.5064 2.00000 162 -4.4973 2.00000 163 -4.4942 2.00000 164 -4.3645 2.00000 165 -4.3402 2.00000 166 -4.3310 2.00000 167 -4.1570 2.00000 168 -4.1207 2.00000 169 -3.8361 2.00000 170 -3.7450 2.00000 171 -3.7434 2.00000 172 -3.6861 2.00000 173 -3.6341 2.00000 174 -3.6265 2.00000 175 -3.5219 2.00000 176 -3.5121 2.00000 177 -3.5075 2.00000 178 -3.4179 2.00000 179 -3.4162 2.00000 180 -3.4075 2.00000 181 -3.3003 2.00000 182 -3.2719 2.00000 183 -3.2358 2.00000 184 -3.2316 2.00000 185 -3.1994 2.00000 186 -3.1759 2.00000 187 -3.1614 2.00000 188 -3.1530 2.00000 189 -3.1088 2.00000 190 -3.1060 2.00000 191 -3.0707 2.00000 192 -3.0091 2.00000 193 -2.9960 2.00000 194 -2.9435 2.00000 195 -2.9145 2.00000 196 -2.8893 2.00000 197 -2.8809 2.00000 198 -2.8347 2.00000 199 -2.7918 2.00000 200 -2.7523 2.00000 201 -2.7272 2.00000 202 -2.6751 2.00000 203 -2.5905 2.00000 204 -2.5897 2.00000 205 -2.5686 2.00000 206 -2.5588 2.00000 207 -2.5505 2.00000 208 -2.4967 2.00000 209 -2.4377 2.00000 210 -2.3904 2.00000 211 -2.3348 2.00000 212 -2.2802 2.00000 213 -2.2507 2.00000 214 -2.2391 2.00000 215 -2.2032 2.00000 216 -2.2019 2.00000 217 -2.1863 2.00000 218 -2.1262 2.00000 219 -2.0624 2.00000 220 -2.0225 2.00000 221 -1.9893 2.00000 222 -1.9682 2.00000 223 -1.9240 2.00000 224 -1.7985 2.00000 225 -1.7782 2.00000 226 -1.7776 2.00000 227 -1.7671 2.00000 228 -1.7069 2.00000 229 -1.5828 2.00000 230 -1.5632 2.00000 231 -1.5280 2.00000 232 -1.5162 2.00000 233 -1.5123 2.00000 234 -1.4533 2.00000 235 -1.3991 2.00000 236 -1.3856 2.00000 237 -1.3271 2.00000 238 -1.2635 2.00000 239 -1.2633 2.00000 240 -1.2414 2.00000 241 -1.2140 2.00000 242 -1.1866 2.00000 243 -1.1656 2.00000 244 -1.1611 2.00000 245 -1.1170 2.00000 246 -1.1106 2.00000 247 -1.0655 2.00000 248 -1.0626 2.00000 249 -1.0535 2.00000 250 -1.0439 2.00000 251 -1.0081 2.00000 252 -0.9935 2.00000 253 -0.9819 2.00000 254 -0.9458 2.00000 255 -0.9455 2.00000 256 -0.9140 2.00000 257 -0.9063 2.00000 258 -0.8908 2.00000 259 -0.8799 2.00000 260 -0.8792 2.00000 261 -0.8623 2.00000 262 -0.8543 2.00000 263 -0.8293 2.00000 264 -0.8007 2.00000 265 -0.7901 2.00000 266 -0.7756 2.00000 267 -0.7628 2.00000 268 -0.7349 2.00000 269 -0.7162 2.00000 270 -0.7035 2.00000 271 -0.6886 2.00000 272 -0.6703 2.00000 273 -0.6585 2.00000 274 -0.6218 2.00000 275 -0.5934 2.00000 276 -0.5688 2.00000 277 -0.5632 2.00000 278 -0.5052 2.00000 279 -0.3695 2.00000 280 -0.3573 2.00000 281 5.2114 0.00000 282 5.3986 0.00000 283 5.4347 0.00000 284 5.9846 0.00000 285 6.5727 0.00000 286 6.6477 0.00000 287 6.8741 0.00000 288 6.9315 0.00000 289 6.9740 0.00000 290 7.0825 0.00000 291 7.1293 0.00000 292 7.1405 0.00000 293 7.2830 0.00000 294 7.3517 0.00000 295 7.3561 0.00000 296 7.3764 0.00000 297 7.3965 0.00000 298 7.4308 0.00000 299 7.4448 0.00000 300 7.5360 0.00000 301 7.5934 0.00000 302 7.7306 0.00000 303 7.7438 0.00000 304 7.7730 0.00000 305 7.8027 0.00000 306 7.8366 0.00000 307 7.8597 0.00000 308 7.8915 0.00000 309 7.8925 0.00000 310 7.9534 0.00000 311 7.9883 0.00000 312 8.0021 0.00000 313 8.0240 0.00000 314 8.0546 0.00000 315 8.0754 0.00000 316 8.0819 0.00000 317 8.1361 0.00000 318 8.1466 0.00000 319 8.1720 0.00000 320 8.2443 0.00000 321 8.2490 0.00000 322 8.2799 0.00000 323 8.3898 0.00000 324 8.3954 0.00000 325 8.4253 0.00000 326 8.4780 0.00000 327 8.5013 0.00000 328 8.5198 0.00000 329 8.5513 0.00000 330 8.5846 0.00000 331 8.6371 0.00000 332 8.6876 0.00000 333 8.6973 0.00000 334 8.7234 0.00000 335 8.7456 0.00000 336 8.7619 0.00000 337 8.7906 0.00000 338 8.7986 0.00000 339 8.8229 0.00000 340 8.8470 0.00000 341 8.9017 0.00000 342 8.9252 0.00000 343 8.9282 0.00000 344 9.0219 0.00000 345 9.0503 0.00000 346 9.0618 0.00000 347 9.0668 0.00000 348 9.1200 0.00000 349 9.1560 0.00000 350 9.1798 0.00000 351 9.2361 0.00000 352 9.2383 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9606 2.00000 2 -27.9606 2.00000 3 -27.6619 2.00000 4 -27.6618 2.00000 5 -27.5522 2.00000 6 -27.5522 2.00000 7 -27.5460 2.00000 8 -27.5459 2.00000 9 -23.4575 2.00000 10 -23.4481 2.00000 11 -23.3897 2.00000 12 -23.3866 2.00000 13 -23.1403 2.00000 14 -23.1347 2.00000 15 -23.0795 2.00000 16 -23.0747 2.00000 17 -19.9812 2.00000 18 -19.9483 2.00000 19 -19.9123 2.00000 20 -19.8699 2.00000 21 -19.7711 2.00000 22 -19.7673 2.00000 23 -19.7291 2.00000 24 -19.7285 2.00000 25 -19.6606 2.00000 26 -19.6418 2.00000 27 -19.6380 2.00000 28 -19.6377 2.00000 29 -19.5803 2.00000 30 -19.5738 2.00000 31 -19.5439 2.00000 32 -19.5331 2.00000 33 -19.5320 2.00000 34 -19.5099 2.00000 35 -19.4849 2.00000 36 -19.4790 2.00000 37 -19.2957 2.00000 38 -19.2621 2.00000 39 -19.2163 2.00000 40 -19.2161 2.00000 41 -19.2093 2.00000 42 -19.1983 2.00000 43 -19.1863 2.00000 44 -19.1845 2.00000 45 -19.1687 2.00000 46 -19.1642 2.00000 47 -19.1059 2.00000 48 -19.0945 2.00000 49 -19.0923 2.00000 50 -19.0491 2.00000 51 -18.9849 2.00000 52 -18.9514 2.00000 53 -18.9483 2.00000 54 -18.9409 2.00000 55 -18.8991 2.00000 56 -18.8833 2.00000 57 -18.8824 2.00000 58 -18.8807 2.00000 59 -18.8400 2.00000 60 -18.8189 2.00000 61 -18.7835 2.00000 62 -18.7610 2.00000 63 -13.4169 2.00000 64 -13.4164 2.00000 65 -12.8453 2.00000 66 -12.8396 2.00000 67 -12.7835 2.00000 68 -12.7820 2.00000 69 -12.7060 2.00000 70 -12.7013 2.00000 71 -11.4766 2.00000 72 -11.4759 2.00000 73 -11.4669 2.00000 74 -11.4649 2.00000 75 -11.4400 2.00000 76 -11.4393 2.00000 77 -11.1972 2.00000 78 -11.1933 2.00000 79 -11.1735 2.00000 80 -11.1685 2.00000 81 -11.1624 2.00000 82 -11.1616 2.00000 83 -11.1367 2.00000 84 -11.1283 2.00000 85 -11.1041 2.00000 86 -11.0990 2.00000 87 -11.0720 2.00000 88 -11.0679 2.00000 89 -11.0497 2.00000 90 -11.0456 2.00000 91 -11.0449 2.00000 92 -11.0437 2.00000 93 -11.0321 2.00000 94 -11.0289 2.00000 95 -9.4289 2.00000 96 -9.2386 2.00000 97 -9.2246 2.00000 98 -9.1187 2.00000 99 -9.0401 2.00000 100 -8.9150 2.00000 101 -8.9080 2.00000 102 -8.7485 2.00000 103 -7.9914 2.00000 104 -7.9153 2.00000 105 -7.9101 2.00000 106 -7.6952 2.00000 107 -7.6931 2.00000 108 -7.6774 2.00000 109 -7.6396 2.00000 110 -7.6080 2.00000 111 -7.5884 2.00000 112 -7.5053 2.00000 113 -7.4972 2.00000 114 -7.4625 2.00000 115 -7.4293 2.00000 116 -7.4124 2.00000 117 -7.3851 2.00000 118 -7.3458 2.00000 119 -7.3179 2.00000 120 -7.2923 2.00000 121 -7.2643 2.00000 122 -7.1805 2.00000 123 -7.1791 2.00000 124 -7.0991 2.00000 125 -7.0554 2.00000 126 -6.9451 2.00000 127 -6.9075 2.00000 128 -6.8963 2.00000 129 -6.7607 2.00000 130 -6.7275 2.00000 131 -6.7056 2.00000 132 -6.6540 2.00000 133 -6.5854 2.00000 134 -6.5766 2.00000 135 -6.5515 2.00000 136 -6.5113 2.00000 137 -6.3929 2.00000 138 -6.3512 2.00000 139 -6.3065 2.00000 140 -6.2862 2.00000 141 -6.2789 2.00000 142 -6.1690 2.00000 143 -6.1499 2.00000 144 -6.1392 2.00000 145 -5.9617 2.00000 146 -5.9446 2.00000 147 -5.7555 2.00000 148 -5.7160 2.00000 149 -5.3447 2.00000 150 -5.2673 2.00000 151 -5.1428 2.00000 152 -5.1203 2.00000 153 -4.9661 2.00000 154 -4.8704 2.00000 155 -4.8120 2.00000 156 -4.7996 2.00000 157 -4.7662 2.00000 158 -4.6510 2.00000 159 -4.6188 2.00000 160 -4.5817 2.00000 161 -4.5518 2.00000 162 -4.5255 2.00000 163 -4.4531 2.00000 164 -4.3595 2.00000 165 -4.3179 2.00000 166 -4.2852 2.00000 167 -4.2242 2.00000 168 -4.2015 2.00000 169 -3.8137 2.00000 170 -3.7933 2.00000 171 -3.7704 2.00000 172 -3.6439 2.00000 173 -3.6087 2.00000 174 -3.5699 2.00000 175 -3.4900 2.00000 176 -3.4544 2.00000 177 -3.4182 2.00000 178 -3.3599 2.00000 179 -3.3586 2.00000 180 -3.3234 2.00000 181 -3.3188 2.00000 182 -3.2583 2.00000 183 -3.2164 2.00000 184 -3.2103 2.00000 185 -3.1875 2.00000 186 -3.1805 2.00000 187 -3.1600 2.00000 188 -3.1505 2.00000 189 -3.1227 2.00000 190 -3.1078 2.00000 191 -3.0837 2.00000 192 -3.0669 2.00000 193 -3.0324 2.00000 194 -2.9790 2.00000 195 -2.9551 2.00000 196 -2.9163 2.00000 197 -2.9144 2.00000 198 -2.8719 2.00000 199 -2.8147 2.00000 200 -2.7926 2.00000 201 -2.7393 2.00000 202 -2.6665 2.00000 203 -2.6414 2.00000 204 -2.6246 2.00000 205 -2.6209 2.00000 206 -2.6108 2.00000 207 -2.5525 2.00000 208 -2.5337 2.00000 209 -2.4119 2.00000 210 -2.3995 2.00000 211 -2.3222 2.00000 212 -2.2852 2.00000 213 -2.2472 2.00000 214 -2.2355 2.00000 215 -2.1974 2.00000 216 -2.1969 2.00000 217 -2.1428 2.00000 218 -2.0339 2.00000 219 -2.0201 2.00000 220 -2.0028 2.00000 221 -1.9725 2.00000 222 -1.9580 2.00000 223 -1.8929 2.00000 224 -1.8061 2.00000 225 -1.7708 2.00000 226 -1.7658 2.00000 227 -1.7428 2.00000 228 -1.7409 2.00000 229 -1.5544 2.00000 230 -1.5517 2.00000 231 -1.5271 2.00000 232 -1.5237 2.00000 233 -1.5129 2.00000 234 -1.4737 2.00000 235 -1.4234 2.00000 236 -1.4011 2.00000 237 -1.3163 2.00000 238 -1.2976 2.00000 239 -1.2629 2.00000 240 -1.2096 2.00000 241 -1.1910 2.00000 242 -1.1695 2.00000 243 -1.1669 2.00000 244 -1.1659 2.00000 245 -1.1406 2.00000 246 -1.1031 2.00000 247 -1.0734 2.00000 248 -1.0472 2.00000 249 -1.0434 2.00000 250 -1.0373 2.00000 251 -1.0032 2.00000 252 -0.9825 2.00000 253 -0.9645 2.00000 254 -0.9629 2.00000 255 -0.9407 2.00000 256 -0.9175 2.00000 257 -0.9134 2.00000 258 -0.9003 2.00000 259 -0.8907 2.00000 260 -0.8828 2.00000 261 -0.8725 2.00000 262 -0.8655 2.00000 263 -0.8456 2.00000 264 -0.8237 2.00000 265 -0.8093 2.00000 266 -0.7887 2.00000 267 -0.7549 2.00000 268 -0.7542 2.00000 269 -0.7344 2.00000 270 -0.7216 2.00000 271 -0.7110 2.00000 272 -0.6574 2.00000 273 -0.6560 2.00000 274 -0.6434 2.00000 275 -0.5824 2.00000 276 -0.5766 2.00000 277 -0.5560 2.00000 278 -0.5526 2.00000 279 -0.3693 2.00000 280 -0.3438 2.00000 281 5.2480 0.00000 282 5.4486 0.00000 283 6.2244 0.00000 284 6.2434 0.00000 285 6.3491 0.00000 286 6.4419 0.00000 287 6.6037 0.00000 288 6.7826 0.00000 289 6.8027 0.00000 290 6.8735 0.00000 291 7.0266 0.00000 292 7.0607 0.00000 293 7.1093 0.00000 294 7.1421 0.00000 295 7.2767 0.00000 296 7.3233 0.00000 297 7.3247 0.00000 298 7.3329 0.00000 299 7.3689 0.00000 300 7.6081 0.00000 301 7.6139 0.00000 302 7.6185 0.00000 303 7.7209 0.00000 304 7.7743 0.00000 305 7.7747 0.00000 306 7.8224 0.00000 307 7.8692 0.00000 308 7.9414 0.00000 309 7.9495 0.00000 310 8.0340 0.00000 311 8.0415 0.00000 312 8.0595 0.00000 313 8.0598 0.00000 314 8.0818 0.00000 315 8.1225 0.00000 316 8.1947 0.00000 317 8.2264 0.00000 318 8.2375 0.00000 319 8.2552 0.00000 320 8.2860 0.00000 321 8.3322 0.00000 322 8.4033 0.00000 323 8.4051 0.00000 324 8.4327 0.00000 325 8.4785 0.00000 326 8.5099 0.00000 327 8.5342 0.00000 328 8.5660 0.00000 329 8.5754 0.00000 330 8.5774 0.00000 331 8.5901 0.00000 332 8.7564 0.00000 333 8.7578 0.00000 334 8.7736 0.00000 335 8.7861 0.00000 336 8.7983 0.00000 337 8.8274 0.00000 338 8.8711 0.00000 339 8.8885 0.00000 340 8.9050 0.00000 341 8.9162 0.00000 342 8.9535 0.00000 343 8.9674 0.00000 344 8.9764 0.00000 345 9.0644 0.00000 346 9.0786 0.00000 347 9.1029 0.00000 348 9.1071 0.00000 349 9.1192 0.00000 350 9.1203 0.00000 351 9.2252 0.00000 352 9.2780 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9606 2.00000 2 -27.9606 2.00000 3 -27.6618 2.00000 4 -27.6618 2.00000 5 -27.5522 2.00000 6 -27.5522 2.00000 7 -27.5459 2.00000 8 -27.5459 2.00000 9 -23.4568 2.00000 10 -23.4489 2.00000 11 -23.3907 2.00000 12 -23.3857 2.00000 13 -23.1408 2.00000 14 -23.1342 2.00000 15 -23.0790 2.00000 16 -23.0753 2.00000 17 -19.9811 2.00000 18 -19.9486 2.00000 19 -19.9124 2.00000 20 -19.8704 2.00000 21 -19.7688 2.00000 22 -19.7661 2.00000 23 -19.7313 2.00000 24 -19.7303 2.00000 25 -19.6574 2.00000 26 -19.6434 2.00000 27 -19.6407 2.00000 28 -19.6383 2.00000 29 -19.5766 2.00000 30 -19.5761 2.00000 31 -19.5454 2.00000 32 -19.5333 2.00000 33 -19.5289 2.00000 34 -19.5136 2.00000 35 -19.4822 2.00000 36 -19.4800 2.00000 37 -19.2925 2.00000 38 -19.2652 2.00000 39 -19.2209 2.00000 40 -19.2127 2.00000 41 -19.2102 2.00000 42 -19.1993 2.00000 43 -19.1886 2.00000 44 -19.1824 2.00000 45 -19.1688 2.00000 46 -19.1651 2.00000 47 -19.1016 2.00000 48 -19.0974 2.00000 49 -19.0839 2.00000 50 -19.0557 2.00000 51 -18.9863 2.00000 52 -18.9515 2.00000 53 -18.9473 2.00000 54 -18.9413 2.00000 55 -18.8997 2.00000 56 -18.8830 2.00000 57 -18.8827 2.00000 58 -18.8799 2.00000 59 -18.8397 2.00000 60 -18.8193 2.00000 61 -18.7837 2.00000 62 -18.7611 2.00000 63 -13.4169 2.00000 64 -13.4165 2.00000 65 -12.8427 2.00000 66 -12.8424 2.00000 67 -12.7830 2.00000 68 -12.7824 2.00000 69 -12.7036 2.00000 70 -12.7034 2.00000 71 -11.4766 2.00000 72 -11.4762 2.00000 73 -11.4663 2.00000 74 -11.4655 2.00000 75 -11.4398 2.00000 76 -11.4395 2.00000 77 -11.1954 2.00000 78 -11.1954 2.00000 79 -11.1726 2.00000 80 -11.1722 2.00000 81 -11.1606 2.00000 82 -11.1602 2.00000 83 -11.1331 2.00000 84 -11.1331 2.00000 85 -11.1012 2.00000 86 -11.1012 2.00000 87 -11.0699 2.00000 88 -11.0698 2.00000 89 -11.0480 2.00000 90 -11.0477 2.00000 91 -11.0445 2.00000 92 -11.0443 2.00000 93 -11.0304 2.00000 94 -11.0303 2.00000 95 -9.4293 2.00000 96 -9.2376 2.00000 97 -9.2222 2.00000 98 -9.1117 2.00000 99 -9.0430 2.00000 100 -8.9253 2.00000 101 -8.9092 2.00000 102 -8.7439 2.00000 103 -7.9904 2.00000 104 -7.9182 2.00000 105 -7.9079 2.00000 106 -7.7042 2.00000 107 -7.6997 2.00000 108 -7.6523 2.00000 109 -7.6427 2.00000 110 -7.6073 2.00000 111 -7.5749 2.00000 112 -7.5656 2.00000 113 -7.5070 2.00000 114 -7.4317 2.00000 115 -7.4043 2.00000 116 -7.3895 2.00000 117 -7.3827 2.00000 118 -7.3730 2.00000 119 -7.3048 2.00000 120 -7.2865 2.00000 121 -7.2638 2.00000 122 -7.1934 2.00000 123 -7.1867 2.00000 124 -7.0974 2.00000 125 -7.0655 2.00000 126 -6.9386 2.00000 127 -6.9020 2.00000 128 -6.8948 2.00000 129 -6.7604 2.00000 130 -6.7385 2.00000 131 -6.7075 2.00000 132 -6.6806 2.00000 133 -6.5758 2.00000 134 -6.5610 2.00000 135 -6.5443 2.00000 136 -6.5381 2.00000 137 -6.3758 2.00000 138 -6.3136 2.00000 139 -6.3110 2.00000 140 -6.3105 2.00000 141 -6.2750 2.00000 142 -6.1623 2.00000 143 -6.1554 2.00000 144 -6.1502 2.00000 145 -5.9578 2.00000 146 -5.9470 2.00000 147 -5.7441 2.00000 148 -5.7281 2.00000 149 -5.3192 2.00000 150 -5.2779 2.00000 151 -5.1485 2.00000 152 -5.1407 2.00000 153 -4.9208 2.00000 154 -4.9175 2.00000 155 -4.8114 2.00000 156 -4.7705 2.00000 157 -4.7407 2.00000 158 -4.7143 2.00000 159 -4.5836 2.00000 160 -4.5662 2.00000 161 -4.5623 2.00000 162 -4.5367 2.00000 163 -4.4197 2.00000 164 -4.4100 2.00000 165 -4.3170 2.00000 166 -4.2918 2.00000 167 -4.2285 2.00000 168 -4.1968 2.00000 169 -3.8207 2.00000 170 -3.7968 2.00000 171 -3.7607 2.00000 172 -3.6265 2.00000 173 -3.6012 2.00000 174 -3.5924 2.00000 175 -3.5033 2.00000 176 -3.4389 2.00000 177 -3.3933 2.00000 178 -3.3556 2.00000 179 -3.3532 2.00000 180 -3.3512 2.00000 181 -3.3299 2.00000 182 -3.2429 2.00000 183 -3.2278 2.00000 184 -3.2223 2.00000 185 -3.1926 2.00000 186 -3.1790 2.00000 187 -3.1673 2.00000 188 -3.1326 2.00000 189 -3.1193 2.00000 190 -3.1013 2.00000 191 -3.0815 2.00000 192 -3.0498 2.00000 193 -3.0466 2.00000 194 -2.9565 2.00000 195 -2.9464 2.00000 196 -2.9309 2.00000 197 -2.8960 2.00000 198 -2.8602 2.00000 199 -2.8002 2.00000 200 -2.7950 2.00000 201 -2.7388 2.00000 202 -2.7323 2.00000 203 -2.6426 2.00000 204 -2.6388 2.00000 205 -2.6143 2.00000 206 -2.5880 2.00000 207 -2.5559 2.00000 208 -2.5475 2.00000 209 -2.4050 2.00000 210 -2.3742 2.00000 211 -2.3116 2.00000 212 -2.2871 2.00000 213 -2.2551 2.00000 214 -2.2473 2.00000 215 -2.1909 2.00000 216 -2.1741 2.00000 217 -2.1679 2.00000 218 -2.0488 2.00000 219 -2.0386 2.00000 220 -1.9786 2.00000 221 -1.9764 2.00000 222 -1.9517 2.00000 223 -1.9007 2.00000 224 -1.8031 2.00000 225 -1.7784 2.00000 226 -1.7681 2.00000 227 -1.7545 2.00000 228 -1.7458 2.00000 229 -1.5569 2.00000 230 -1.5450 2.00000 231 -1.5329 2.00000 232 -1.5197 2.00000 233 -1.4878 2.00000 234 -1.4741 2.00000 235 -1.4278 2.00000 236 -1.3920 2.00000 237 -1.3213 2.00000 238 -1.3086 2.00000 239 -1.2602 2.00000 240 -1.2073 2.00000 241 -1.1833 2.00000 242 -1.1799 2.00000 243 -1.1676 2.00000 244 -1.1649 2.00000 245 -1.1212 2.00000 246 -1.1197 2.00000 247 -1.0812 2.00000 248 -1.0419 2.00000 249 -1.0400 2.00000 250 -1.0150 2.00000 251 -1.0137 2.00000 252 -0.9947 2.00000 253 -0.9821 2.00000 254 -0.9758 2.00000 255 -0.9583 2.00000 256 -0.9247 2.00000 257 -0.8976 2.00000 258 -0.8898 2.00000 259 -0.8852 2.00000 260 -0.8705 2.00000 261 -0.8660 2.00000 262 -0.8383 2.00000 263 -0.8215 2.00000 264 -0.8115 2.00000 265 -0.8056 2.00000 266 -0.7913 2.00000 267 -0.7818 2.00000 268 -0.7781 2.00000 269 -0.7261 2.00000 270 -0.7184 2.00000 271 -0.7022 2.00000 272 -0.6867 2.00000 273 -0.6505 2.00000 274 -0.6468 2.00000 275 -0.6137 2.00000 276 -0.5790 2.00000 277 -0.5674 2.00000 278 -0.4999 2.00000 279 -0.3693 2.00000 280 -0.3612 2.00000 281 5.4206 0.00000 282 5.6795 0.00000 283 5.8053 0.00000 284 5.8777 0.00000 285 6.4089 0.00000 286 6.4795 0.00000 287 6.6171 0.00000 288 6.7636 0.00000 289 6.7719 0.00000 290 6.9060 0.00000 291 7.0891 0.00000 292 7.0896 0.00000 293 7.1850 0.00000 294 7.2694 0.00000 295 7.3102 0.00000 296 7.3486 0.00000 297 7.3676 0.00000 298 7.4591 0.00000 299 7.5169 0.00000 300 7.5217 0.00000 301 7.5902 0.00000 302 7.6295 0.00000 303 7.6465 0.00000 304 7.7799 0.00000 305 7.8198 0.00000 306 7.8262 0.00000 307 7.8986 0.00000 308 7.9124 0.00000 309 7.9198 0.00000 310 7.9548 0.00000 311 8.0272 0.00000 312 8.0411 0.00000 313 8.0648 0.00000 314 8.1015 0.00000 315 8.1304 0.00000 316 8.1710 0.00000 317 8.2066 0.00000 318 8.2176 0.00000 319 8.2469 0.00000 320 8.2551 0.00000 321 8.3706 0.00000 322 8.3853 0.00000 323 8.4017 0.00000 324 8.4306 0.00000 325 8.4804 0.00000 326 8.4824 0.00000 327 8.4981 0.00000 328 8.5267 0.00000 329 8.5509 0.00000 330 8.5726 0.00000 331 8.6359 0.00000 332 8.6425 0.00000 333 8.6663 0.00000 334 8.7116 0.00000 335 8.7680 0.00000 336 8.7920 0.00000 337 8.8022 0.00000 338 8.8213 0.00000 339 8.8559 0.00000 340 8.9192 0.00000 341 8.9336 0.00000 342 8.9870 0.00000 343 9.0487 0.00000 344 9.0527 0.00000 345 9.1010 0.00000 346 9.1128 0.00000 347 9.1437 0.00000 348 9.1575 0.00000 349 9.1680 0.00000 350 9.1852 0.00000 351 9.1945 0.00000 352 9.2850 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9606 2.00000 2 -27.9606 2.00000 3 -27.6618 2.00000 4 -27.6618 2.00000 5 -27.5522 2.00000 6 -27.5522 2.00000 7 -27.5460 2.00000 8 -27.5459 2.00000 9 -23.4560 2.00000 10 -23.4497 2.00000 11 -23.3916 2.00000 12 -23.3849 2.00000 13 -23.1414 2.00000 14 -23.1336 2.00000 15 -23.0785 2.00000 16 -23.0758 2.00000 17 -19.9815 2.00000 18 -19.9480 2.00000 19 -19.9128 2.00000 20 -19.8695 2.00000 21 -19.7670 2.00000 22 -19.7665 2.00000 23 -19.7350 2.00000 24 -19.7302 2.00000 25 -19.6533 2.00000 26 -19.6453 2.00000 27 -19.6412 2.00000 28 -19.6385 2.00000 29 -19.5771 2.00000 30 -19.5760 2.00000 31 -19.5467 2.00000 32 -19.5294 2.00000 33 -19.5285 2.00000 34 -19.5181 2.00000 35 -19.4824 2.00000 36 -19.4782 2.00000 37 -19.2888 2.00000 38 -19.2673 2.00000 39 -19.2266 2.00000 40 -19.2145 2.00000 41 -19.2058 2.00000 42 -19.2000 2.00000 43 -19.1907 2.00000 44 -19.1800 2.00000 45 -19.1691 2.00000 46 -19.1664 2.00000 47 -19.1009 2.00000 48 -19.0907 2.00000 49 -19.0813 2.00000 50 -19.0612 2.00000 51 -18.9862 2.00000 52 -18.9515 2.00000 53 -18.9480 2.00000 54 -18.9420 2.00000 55 -18.9003 2.00000 56 -18.8837 2.00000 57 -18.8816 2.00000 58 -18.8793 2.00000 59 -18.8391 2.00000 60 -18.8197 2.00000 61 -18.7840 2.00000 62 -18.7611 2.00000 63 -13.4173 2.00000 64 -13.4161 2.00000 65 -12.8450 2.00000 66 -12.8400 2.00000 67 -12.7841 2.00000 68 -12.7811 2.00000 69 -12.7059 2.00000 70 -12.7011 2.00000 71 -11.4766 2.00000 72 -11.4763 2.00000 73 -11.4677 2.00000 74 -11.4640 2.00000 75 -11.4397 2.00000 76 -11.4395 2.00000 77 -11.1971 2.00000 78 -11.1934 2.00000 79 -11.1730 2.00000 80 -11.1694 2.00000 81 -11.1632 2.00000 82 -11.1611 2.00000 83 -11.1374 2.00000 84 -11.1277 2.00000 85 -11.1036 2.00000 86 -11.1001 2.00000 87 -11.0725 2.00000 88 -11.0673 2.00000 89 -11.0500 2.00000 90 -11.0455 2.00000 91 -11.0452 2.00000 92 -11.0434 2.00000 93 -11.0322 2.00000 94 -11.0287 2.00000 95 -9.4297 2.00000 96 -9.2353 2.00000 97 -9.2196 2.00000 98 -9.1031 2.00000 99 -9.0506 2.00000 100 -8.9265 2.00000 101 -8.9179 2.00000 102 -8.7389 2.00000 103 -7.9923 2.00000 104 -7.9164 2.00000 105 -7.9065 2.00000 106 -7.7172 2.00000 107 -7.6867 2.00000 108 -7.6632 2.00000 109 -7.6404 2.00000 110 -7.6130 2.00000 111 -7.5998 2.00000 112 -7.5077 2.00000 113 -7.5045 2.00000 114 -7.4543 2.00000 115 -7.4264 2.00000 116 -7.3906 2.00000 117 -7.3775 2.00000 118 -7.3248 2.00000 119 -7.3099 2.00000 120 -7.2783 2.00000 121 -7.2754 2.00000 122 -7.2210 2.00000 123 -7.1834 2.00000 124 -7.1104 2.00000 125 -7.0524 2.00000 126 -6.9299 2.00000 127 -6.8944 2.00000 128 -6.8812 2.00000 129 -6.7749 2.00000 130 -6.7687 2.00000 131 -6.6980 2.00000 132 -6.6384 2.00000 133 -6.6191 2.00000 134 -6.6182 2.00000 135 -6.5263 2.00000 136 -6.5024 2.00000 137 -6.3521 2.00000 138 -6.3149 2.00000 139 -6.3133 2.00000 140 -6.3110 2.00000 141 -6.2741 2.00000 142 -6.1875 2.00000 143 -6.1494 2.00000 144 -6.1376 2.00000 145 -5.9728 2.00000 146 -5.9286 2.00000 147 -5.7423 2.00000 148 -5.7361 2.00000 149 -5.3307 2.00000 150 -5.2200 2.00000 151 -5.1893 2.00000 152 -5.1373 2.00000 153 -4.9409 2.00000 154 -4.9089 2.00000 155 -4.8108 2.00000 156 -4.7938 2.00000 157 -4.7553 2.00000 158 -4.6507 2.00000 159 -4.5995 2.00000 160 -4.5591 2.00000 161 -4.5527 2.00000 162 -4.5446 2.00000 163 -4.4593 2.00000 164 -4.3971 2.00000 165 -4.3121 2.00000 166 -4.2997 2.00000 167 -4.2235 2.00000 168 -4.2030 2.00000 169 -3.8135 2.00000 170 -3.7967 2.00000 171 -3.7748 2.00000 172 -3.6288 2.00000 173 -3.6151 2.00000 174 -3.5649 2.00000 175 -3.4816 2.00000 176 -3.4276 2.00000 177 -3.3856 2.00000 178 -3.3837 2.00000 179 -3.3518 2.00000 180 -3.3441 2.00000 181 -3.3197 2.00000 182 -3.2704 2.00000 183 -3.2385 2.00000 184 -3.2149 2.00000 185 -3.1777 2.00000 186 -3.1662 2.00000 187 -3.1646 2.00000 188 -3.1375 2.00000 189 -3.1077 2.00000 190 -3.0975 2.00000 191 -3.0861 2.00000 192 -3.0508 2.00000 193 -3.0384 2.00000 194 -2.9784 2.00000 195 -2.9604 2.00000 196 -2.9536 2.00000 197 -2.8955 2.00000 198 -2.8333 2.00000 199 -2.8158 2.00000 200 -2.7826 2.00000 201 -2.7324 2.00000 202 -2.7165 2.00000 203 -2.6441 2.00000 204 -2.6412 2.00000 205 -2.6203 2.00000 206 -2.5722 2.00000 207 -2.5526 2.00000 208 -2.5406 2.00000 209 -2.4417 2.00000 210 -2.3613 2.00000 211 -2.2989 2.00000 212 -2.2915 2.00000 213 -2.2615 2.00000 214 -2.2470 2.00000 215 -2.1911 2.00000 216 -2.1720 2.00000 217 -2.1638 2.00000 218 -2.0594 2.00000 219 -2.0156 2.00000 220 -1.9959 2.00000 221 -1.9740 2.00000 222 -1.9670 2.00000 223 -1.9038 2.00000 224 -1.7992 2.00000 225 -1.7889 2.00000 226 -1.7729 2.00000 227 -1.7678 2.00000 228 -1.7417 2.00000 229 -1.5508 2.00000 230 -1.5435 2.00000 231 -1.5329 2.00000 232 -1.5177 2.00000 233 -1.4741 2.00000 234 -1.4734 2.00000 235 -1.4186 2.00000 236 -1.3896 2.00000 237 -1.3222 2.00000 238 -1.2970 2.00000 239 -1.2494 2.00000 240 -1.2409 2.00000 241 -1.2086 2.00000 242 -1.2031 2.00000 243 -1.1665 2.00000 244 -1.1578 2.00000 245 -1.1368 2.00000 246 -1.1253 2.00000 247 -1.0648 2.00000 248 -1.0568 2.00000 249 -1.0358 2.00000 250 -1.0116 2.00000 251 -1.0077 2.00000 252 -0.9898 2.00000 253 -0.9510 2.00000 254 -0.9404 2.00000 255 -0.9274 2.00000 256 -0.9178 2.00000 257 -0.9169 2.00000 258 -0.9164 2.00000 259 -0.8859 2.00000 260 -0.8645 2.00000 261 -0.8552 2.00000 262 -0.8519 2.00000 263 -0.8519 2.00000 264 -0.8241 2.00000 265 -0.8104 2.00000 266 -0.7920 2.00000 267 -0.7623 2.00000 268 -0.7516 2.00000 269 -0.7269 2.00000 270 -0.7254 2.00000 271 -0.7040 2.00000 272 -0.6660 2.00000 273 -0.6562 2.00000 274 -0.6502 2.00000 275 -0.6357 2.00000 276 -0.6019 2.00000 277 -0.5577 2.00000 278 -0.5001 2.00000 279 -0.3619 2.00000 280 -0.3582 2.00000 281 5.5126 0.00000 282 5.7015 0.00000 283 5.9508 0.00000 284 6.0009 0.00000 285 6.0571 0.00000 286 6.2120 0.00000 287 6.3797 0.00000 288 6.6963 0.00000 289 6.9913 0.00000 290 7.0174 0.00000 291 7.1773 0.00000 292 7.2180 0.00000 293 7.2407 0.00000 294 7.3046 0.00000 295 7.3338 0.00000 296 7.3715 0.00000 297 7.3989 0.00000 298 7.4049 0.00000 299 7.4610 0.00000 300 7.5782 0.00000 301 7.6077 0.00000 302 7.6502 0.00000 303 7.7661 0.00000 304 7.7710 0.00000 305 7.7771 0.00000 306 7.8428 0.00000 307 7.8731 0.00000 308 7.8883 0.00000 309 7.9177 0.00000 310 7.9930 0.00000 311 7.9955 0.00000 312 8.0657 0.00000 313 8.0815 0.00000 314 8.1180 0.00000 315 8.1354 0.00000 316 8.1428 0.00000 317 8.1642 0.00000 318 8.2241 0.00000 319 8.2482 0.00000 320 8.2666 0.00000 321 8.2953 0.00000 322 8.3324 0.00000 323 8.3823 0.00000 324 8.4019 0.00000 325 8.4113 0.00000 326 8.4366 0.00000 327 8.4815 0.00000 328 8.5410 0.00000 329 8.5690 0.00000 330 8.5869 0.00000 331 8.6126 0.00000 332 8.6509 0.00000 333 8.7108 0.00000 334 8.7563 0.00000 335 8.7890 0.00000 336 8.7916 0.00000 337 8.7942 0.00000 338 8.8608 0.00000 339 8.8611 0.00000 340 8.8958 0.00000 341 8.9189 0.00000 342 8.9192 0.00000 343 8.9203 0.00000 344 9.0647 0.00000 345 9.0670 0.00000 346 9.1124 0.00000 347 9.1748 0.00000 348 9.2162 0.00000 349 9.2433 0.00000 350 9.2571 0.00000 351 9.2681 0.00000 352 9.2708 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.158 -2.165 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.719 0.000 -0.000 -16.473 0.000 -0.000 -0.001 -0.001 0.000 -16.722 0.001 0.000 -16.476 0.001 -0.001 -0.001 -0.000 0.001 -16.721 -0.000 0.001 -16.475 0.000 0.000 -16.473 0.000 -0.000 -16.224 0.000 -0.000 -0.001 -0.001 0.000 -16.476 0.001 0.000 -16.227 0.001 -0.001 -0.001 -0.000 0.001 -16.475 -0.000 0.001 -16.226 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.001 -0.006 0.226 0.000 0.085 0.015 0.000 -0.074 -0.001 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.428 0.000 0.000 -1.397 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.018 0.085 0.000 3.229 0.003 0.000 -1.238 0.007 0.000 0.000 0.033 -0.013 -0.005 -0.026 0.015 0.000 0.003 3.337 0.000 0.007 -1.329 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.397 0.000 0.000 1.377 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.074 0.000 -1.238 0.007 0.000 1.256 -0.017 0.000 0.000 -0.027 0.014 0.004 0.026 -0.001 0.000 0.007 -1.329 0.000 -0.017 1.331 0.000 0.000 0.014 0.008 0.013 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998189 Edisp (eV): -12.72957 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.87076 1160.87076 1160.87076 Ewald -5444.58610 -8344.32490 -7272.63426 0.00000 -0.00000 390.19913 Hartree 5820.19773 3861.75762 4340.66560 0.00001 -0.00000 260.97333 E(xc) -2509.71234 -2514.17517 -2510.77556 0.00015 0.00003 1.24454 Local -8669.28900 -4016.78247 -5358.99976 0.00173 0.00001 -629.01464 n-local -688.49552 -696.91059 -688.21833 -0.01446 -0.00006 -1.98567 augment 157.45011 170.40489 155.83974 -0.00109 -0.00009 -0.53418 Kinetic 10187.72910 10393.44999 10186.21772 0.06343 0.00124 -20.83590 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.84458 -14.96379 -13.64963 -0.00000 0.00000 0.37087 ------------------------------------------------------------------------------------- Total 0.32017 -0.67367 -0.68373 0.00000 0.00000 0.41748 in kB 0.34486 -0.72563 -0.73646 0.00000 0.00000 0.44968 external pressure = -0.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.45 direct lattice vectors reciprocal lattice vectors 19.729916343 0.000000000 -0.106569186 0.050709517 -0.062520669 0.004640396 9.864958171 7.997355252 -0.053284593 0.000000000 0.125041338 0.000000000 -0.863077756 0.000000000 9.431577990 0.000572976 0.000000000 0.106079229 length of vectors 19.730204152 12.699524794 9.470985514 0.080633879 0.125041338 0.106080777 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.644E-05 0.481E+02 0.127E+03 0.122E-10 -.486E+02 0.592E+00 0.000E+00 0.497E+00 -.343E-02 0.167E-06 0.869E-03 0.128E+03 -.644E-05 -.481E+02 -.127E+03 -.116E-10 0.486E+02 -.592E+00 0.000E+00 -.497E+00 0.343E-02 -.167E-06 -.869E-03 -.133E+03 0.157E-05 0.585E+02 0.133E+03 -.232E-10 -.587E+02 0.573E+00 0.847E-21 0.133E+00 0.716E-03 -.129E-06 0.517E-03 0.133E+03 -.157E-05 -.585E+02 -.133E+03 0.250E-10 0.587E+02 -.573E+00 -.847E-21 -.133E+00 -.716E-03 0.129E-06 -.517E-03 -.360E+02 -.791E+02 -.635E+02 0.355E+02 0.785E+02 0.641E+02 0.489E+00 0.582E+00 -.459E+00 -.433E-03 -.104E-02 -.574E-03 0.360E+02 -.791E+02 0.635E+02 -.355E+02 0.785E+02 -.641E+02 -.489E+00 0.582E+00 0.459E+00 0.433E-03 -.104E-02 0.574E-03 0.360E+02 0.791E+02 0.635E+02 -.355E+02 -.785E+02 -.641E+02 -.489E+00 -.582E+00 0.459E+00 0.433E-03 0.104E-02 0.574E-03 -.360E+02 0.791E+02 -.635E+02 0.355E+02 -.785E+02 0.641E+02 0.489E+00 -.582E+00 -.459E+00 -.433E-03 0.104E-02 -.574E-03 -.726E-12 0.603E-14 -.219E-11 0.592E-12 -.976E-13 0.494E-12 0.458E-28 0.000E+00 0.631E-29 -.272E-12 -.955E-12 -.150E-11 0.443E-13 0.716E-13 -.444E-14 0.625E-12 0.135E-12 0.513E-13 -.126E-28 0.000E+00 0.000E+00 0.237E-12 -.202E-12 0.148E-12 -.663E-13 -.149E-14 -.207E-13 -.474E-12 -.369E-12 -.330E-12 0.000E+00 0.000E+00 -.404E-27 -.263E-12 0.348E-12 0.114E-12 -.464E-12 -.399E-12 0.185E-11 -.109E-12 0.600E-12 0.447E-12 -.126E-28 0.000E+00 -.404E-27 0.547E-12 -.872E-13 -.164E-11 -.152E+01 0.140E+01 0.190E+01 0.145E+01 -.127E+01 -.228E+01 0.836E-01 -.107E+00 0.387E+00 -.357E-05 0.399E-03 0.412E-03 0.152E+01 0.140E+01 -.190E+01 -.145E+01 -.127E+01 0.228E+01 -.836E-01 -.107E+00 -.387E+00 0.353E-05 0.399E-03 -.412E-03 0.152E+01 -.140E+01 -.190E+01 -.145E+01 0.127E+01 0.228E+01 -.836E-01 0.107E+00 -.387E+00 0.357E-05 -.399E-03 -.412E-03 -.152E+01 -.140E+01 0.190E+01 0.145E+01 0.127E+01 -.228E+01 0.836E-01 0.107E+00 0.387E+00 -.353E-05 -.399E-03 0.412E-03 -.540E+02 0.250E+00 -.344E+01 0.530E+02 -.193E+01 0.413E+01 0.101E+01 0.170E+01 -.712E+00 -.120E-02 0.191E-02 -.329E-03 0.540E+02 0.250E+00 0.344E+01 -.530E+02 -.193E+01 -.413E+01 -.101E+01 0.170E+01 0.712E+00 0.120E-02 0.191E-02 0.329E-03 0.540E+02 -.250E+00 0.344E+01 -.530E+02 0.193E+01 -.413E+01 -.101E+01 -.170E+01 0.712E+00 0.120E-02 -.191E-02 0.329E-03 -.540E+02 -.250E+00 -.344E+01 0.530E+02 0.193E+01 0.413E+01 0.101E+01 -.170E+01 -.712E+00 -.120E-02 -.191E-02 -.329E-03 0.483E+02 0.350E+01 0.113E+02 -.509E+02 -.218E+01 -.112E+02 0.253E+01 -.130E+01 -.259E-01 0.169E-02 0.425E-03 -.166E-03 -.483E+02 0.350E+01 -.113E+02 0.509E+02 -.218E+01 0.112E+02 -.253E+01 -.130E+01 0.259E-01 -.169E-02 0.425E-03 0.166E-03 -.483E+02 -.350E+01 -.113E+02 0.509E+02 0.218E+01 0.112E+02 -.253E+01 0.130E+01 0.259E-01 -.169E-02 -.425E-03 0.166E-03 0.483E+02 -.350E+01 0.113E+02 -.509E+02 0.218E+01 -.112E+02 0.253E+01 0.130E+01 -.259E-01 0.169E-02 -.425E-03 -.166E-03 0.111E+02 -.341E-05 -.535E+02 -.115E+02 -.470E-11 0.538E+02 0.400E+00 0.000E+00 -.242E+00 -.183E-02 -.131E-06 0.556E-03 -.111E+02 0.341E-05 0.535E+02 0.115E+02 0.545E-11 -.538E+02 -.400E+00 0.000E+00 0.242E+00 0.183E-02 0.131E-06 -.556E-03 0.336E+02 0.183E-05 0.731E+02 -.342E+02 -.372E-11 -.736E+02 0.640E+00 0.542E-19 0.547E+00 0.352E-03 -.172E-06 0.289E-02 -.336E+02 -.183E-05 -.731E+02 0.342E+02 0.391E-11 0.736E+02 -.640E+00 -.542E-19 -.547E+00 -.352E-03 0.172E-06 -.289E-02 0.191E+02 -.794E+02 0.295E+02 -.194E+02 0.796E+02 -.298E+02 0.329E+00 -.886E-01 0.277E+00 -.302E-02 0.471E-03 0.348E-03 -.191E+02 -.794E+02 -.295E+02 0.194E+02 0.796E+02 0.298E+02 -.329E+00 -.886E-01 -.277E+00 0.302E-02 0.471E-03 -.348E-03 -.191E+02 0.794E+02 -.295E+02 0.194E+02 -.796E+02 0.298E+02 -.329E+00 0.886E-01 -.277E+00 0.302E-02 -.471E-03 -.348E-03 0.191E+02 0.794E+02 0.295E+02 -.194E+02 -.796E+02 -.298E+02 0.329E+00 0.886E-01 0.277E+00 -.302E-02 -.471E-03 0.348E-03 0.248E+02 -.217E+03 0.965E+02 -.347E+02 0.253E+03 -.116E+03 0.100E+02 -.356E+02 0.195E+02 -.208E-02 0.237E-02 -.279E-02 -.248E+02 -.217E+03 -.965E+02 0.347E+02 0.253E+03 0.116E+03 -.100E+02 -.356E+02 -.195E+02 0.208E-02 0.237E-02 0.279E-02 -.248E+02 0.217E+03 -.965E+02 0.347E+02 -.253E+03 0.116E+03 -.100E+02 0.356E+02 -.195E+02 0.208E-02 -.237E-02 0.279E-02 0.248E+02 0.217E+03 0.965E+02 -.347E+02 -.253E+03 -.116E+03 0.100E+02 0.356E+02 0.195E+02 -.208E-02 -.237E-02 -.279E-02 0.840E+01 0.226E+03 0.112E+03 -.170E+02 -.263E+03 -.133E+03 0.859E+01 0.363E+02 0.218E+02 -.174E-02 -.459E-03 -.628E-03 -.840E+01 0.226E+03 -.112E+03 0.170E+02 -.263E+03 0.133E+03 -.859E+01 0.363E+02 -.218E+02 0.174E-02 -.459E-03 0.628E-03 -.840E+01 -.226E+03 -.112E+03 0.170E+02 0.263E+03 0.133E+03 -.859E+01 -.363E+02 -.218E+02 0.174E-02 0.459E-03 0.628E-03 0.840E+01 -.226E+03 0.112E+03 -.170E+02 0.263E+03 -.133E+03 0.859E+01 -.363E+02 0.218E+02 -.174E-02 0.459E-03 -.628E-03 0.357E+02 0.436E+01 -.233E+03 -.500E+02 -.518E+01 0.274E+03 0.144E+02 0.796E+00 -.415E+02 -.347E-02 -.420E-03 0.572E-03 -.357E+02 0.436E+01 0.233E+03 0.500E+02 -.518E+01 -.274E+03 -.144E+02 0.796E+00 0.415E+02 0.347E-02 -.420E-03 -.572E-03 -.357E+02 -.436E+01 0.233E+03 0.500E+02 0.518E+01 -.274E+03 -.144E+02 -.796E+00 0.415E+02 0.347E-02 0.420E-03 -.572E-03 0.357E+02 -.436E+01 -.233E+03 -.500E+02 0.518E+01 0.274E+03 0.144E+02 -.796E+00 -.415E+02 -.347E-02 0.420E-03 0.572E-03 -.108E+02 -.201E+03 0.106E+03 0.224E+01 0.235E+03 -.124E+03 0.855E+01 -.340E+02 0.178E+02 -.143E-02 0.505E-03 0.209E-02 0.108E+02 -.201E+03 -.106E+03 -.224E+01 0.235E+03 0.124E+03 -.855E+01 -.340E+02 -.178E+02 0.143E-02 0.505E-03 -.209E-02 0.108E+02 0.201E+03 -.106E+03 -.224E+01 -.235E+03 0.124E+03 -.855E+01 0.340E+02 -.178E+02 0.143E-02 -.505E-03 -.209E-02 -.108E+02 0.201E+03 0.106E+03 0.224E+01 -.235E+03 -.124E+03 0.855E+01 0.340E+02 0.178E+02 -.143E-02 -.505E-03 0.209E-02 0.136E+02 0.196E+03 0.106E+03 -.242E+02 -.228E+03 -.124E+03 0.107E+02 0.323E+02 0.174E+02 -.227E-02 -.311E-02 -.222E-02 -.136E+02 0.196E+03 -.106E+03 0.242E+02 -.228E+03 0.124E+03 -.107E+02 0.323E+02 -.174E+02 0.227E-02 -.311E-02 0.222E-02 -.136E+02 -.196E+03 -.106E+03 0.242E+02 0.228E+03 0.124E+03 -.107E+02 -.323E+02 -.174E+02 0.227E-02 0.311E-02 0.222E-02 0.136E+02 -.196E+03 0.106E+03 -.242E+02 0.228E+03 -.124E+03 0.107E+02 -.323E+02 0.174E+02 -.227E-02 0.311E-02 -.222E-02 0.278E+02 -.165E+01 -.221E+03 -.403E+02 0.251E+01 0.260E+03 0.126E+02 -.857E+00 -.391E+02 -.163E-02 0.139E-02 0.371E-02 -.278E+02 -.165E+01 0.221E+03 0.403E+02 0.251E+01 -.260E+03 -.126E+02 -.857E+00 0.391E+02 0.163E-02 0.139E-02 -.371E-02 -.278E+02 0.165E+01 0.221E+03 0.403E+02 -.251E+01 -.260E+03 -.126E+02 0.857E+00 0.391E+02 0.163E-02 -.139E-02 -.371E-02 0.278E+02 0.165E+01 -.221E+03 -.403E+02 -.251E+01 0.260E+03 0.126E+02 0.857E+00 -.391E+02 -.163E-02 -.139E-02 0.371E-02 -.246E+03 -.496E+02 -.110E+02 0.287E+03 0.563E+02 0.149E+02 -.404E+02 -.666E+01 -.386E+01 -.303E-03 0.801E-03 -.234E-03 0.246E+03 -.496E+02 0.110E+02 -.287E+03 0.563E+02 -.149E+02 0.404E+02 -.666E+01 0.386E+01 0.302E-03 0.801E-03 0.234E-03 0.246E+03 0.496E+02 0.110E+02 -.287E+03 -.563E+02 -.149E+02 0.404E+02 0.666E+01 0.386E+01 0.303E-03 -.801E-03 0.234E-03 -.246E+03 0.496E+02 -.110E+02 0.287E+03 -.563E+02 0.149E+02 -.404E+02 0.666E+01 -.386E+01 -.302E-03 -.801E-03 -.234E-03 -.273E+03 0.195E+02 -.130E+01 0.320E+03 -.209E+02 0.193E+01 -.472E+02 0.147E+01 -.642E+00 0.487E-02 -.722E-03 0.147E-02 0.273E+03 0.195E+02 0.130E+01 -.320E+03 -.209E+02 -.193E+01 0.472E+02 0.147E+01 0.642E+00 -.487E-02 -.722E-03 -.147E-02 0.273E+03 -.195E+02 0.130E+01 -.320E+03 0.209E+02 -.193E+01 0.472E+02 -.147E+01 0.642E+00 -.487E-02 0.722E-03 -.147E-02 -.273E+03 -.195E+02 -.130E+01 0.320E+03 0.209E+02 0.193E+01 -.472E+02 -.147E+01 -.642E+00 0.487E-02 0.722E-03 0.147E-02 -.752E+01 -.242E-05 -.117E+03 -.747E+01 -.311E-11 0.852E+02 0.150E+02 -.271E-19 0.320E+02 -.127E-02 -.885E-07 0.649E-03 0.752E+01 0.242E-05 0.117E+03 0.747E+01 0.394E-11 -.852E+02 -.150E+02 0.271E-19 -.320E+02 0.127E-02 0.885E-07 -.649E-03 -.131E+01 0.743E-05 -.103E+03 -.207E+01 0.197E-11 0.701E+02 0.337E+01 0.000E+00 0.332E+02 -.642E-03 -.252E-07 -.106E-02 0.131E+01 -.743E-05 0.103E+03 0.207E+01 -.269E-11 -.701E+02 -.337E+01 0.000E+00 -.332E+02 0.642E-03 0.252E-07 0.106E-02 0.219E+02 0.525E+02 0.762E+00 -.279E+02 -.199E+02 -.993E+01 0.600E+01 -.326E+02 0.920E+01 0.351E-02 0.249E-02 0.229E-02 -.219E+02 0.525E+02 -.762E+00 0.279E+02 -.199E+02 0.993E+01 -.600E+01 -.326E+02 -.920E+01 -.351E-02 0.249E-02 -.229E-02 -.219E+02 -.525E+02 -.762E+00 0.279E+02 0.199E+02 0.993E+01 -.600E+01 0.326E+02 -.920E+01 -.351E-02 -.249E-02 -.229E-02 0.219E+02 -.525E+02 0.762E+00 -.279E+02 0.199E+02 -.993E+01 0.600E+01 0.326E+02 0.920E+01 0.351E-02 -.249E-02 0.229E-02 0.198E+02 -.109E+03 0.141E+03 -.566E+02 0.104E+03 -.157E+03 0.368E+02 0.545E+01 0.158E+02 -.123E-02 0.203E-02 0.754E-02 -.198E+02 -.109E+03 -.141E+03 0.566E+02 0.104E+03 0.157E+03 -.368E+02 0.545E+01 -.158E+02 0.123E-02 0.203E-02 -.754E-02 -.198E+02 0.109E+03 -.141E+03 0.566E+02 -.104E+03 0.157E+03 -.368E+02 -.545E+01 -.158E+02 0.123E-02 -.203E-02 -.754E-02 0.198E+02 0.109E+03 0.141E+03 -.566E+02 -.104E+03 -.157E+03 0.368E+02 -.545E+01 0.158E+02 -.123E-02 -.203E-02 0.754E-02 0.252E+02 0.110E+03 0.951E+02 -.626E+02 -.989E+02 -.957E+02 0.374E+02 -.112E+02 0.589E+00 -.136E-02 0.229E-02 -.226E-02 -.252E+02 0.110E+03 -.951E+02 0.626E+02 -.989E+02 0.957E+02 -.374E+02 -.112E+02 -.589E+00 0.136E-02 0.229E-02 0.226E-02 -.252E+02 -.110E+03 -.951E+02 0.626E+02 0.989E+02 0.957E+02 -.374E+02 0.112E+02 -.589E+00 0.136E-02 -.229E-02 0.226E-02 0.252E+02 -.110E+03 0.951E+02 -.626E+02 0.989E+02 -.957E+02 0.374E+02 0.112E+02 0.589E+00 -.136E-02 -.229E-02 -.226E-02 -.187E+02 0.342E+02 -.288E+02 0.401E+02 -.124E+02 0.418E+02 -.214E+02 -.218E+02 -.129E+02 -.192E-02 0.135E-02 0.148E-02 0.187E+02 0.342E+02 0.288E+02 -.401E+02 -.124E+02 -.418E+02 0.214E+02 -.218E+02 0.129E+02 0.192E-02 0.135E-02 -.148E-02 0.187E+02 -.342E+02 0.288E+02 -.401E+02 0.124E+02 -.418E+02 0.214E+02 0.218E+02 0.129E+02 0.192E-02 -.135E-02 -.148E-02 -.187E+02 -.342E+02 -.288E+02 0.401E+02 0.124E+02 0.418E+02 -.214E+02 0.218E+02 -.129E+02 -.192E-02 -.135E-02 0.148E-02 0.338E+02 -.479E-06 -.494E+02 -.619E+02 0.568E-11 0.266E+02 0.281E+02 0.000E+00 0.228E+02 0.157E-02 0.192E-06 -.204E-02 -.338E+02 0.479E-06 0.494E+02 0.619E+02 -.517E-11 -.266E+02 -.281E+02 0.000E+00 -.228E+02 -.157E-02 -.193E-06 0.204E-02 -.730E+02 -.880E-05 -.339E+02 0.808E+02 0.540E-12 0.352E+02 -.789E+01 -.847E-21 -.120E+01 -.265E-03 -.186E-07 0.357E-04 0.730E+02 0.880E-05 0.339E+02 -.808E+02 -.406E-12 -.352E+02 0.789E+01 0.847E-21 0.120E+01 0.265E-03 0.186E-07 -.357E-04 0.300E+02 -.464E-06 -.926E+02 -.338E+02 -.394E-12 0.100E+03 0.383E+01 0.000E+00 -.753E+01 0.600E-05 -.204E-07 -.712E-04 -.300E+02 0.464E-06 0.926E+02 0.338E+02 0.498E-12 -.100E+03 -.383E+01 0.000E+00 0.753E+01 -.600E-05 0.204E-07 0.712E-04 -.523E+02 0.404E-06 -.394E+02 0.590E+02 0.383E-12 0.423E+02 -.668E+01 0.000E+00 -.299E+01 -.424E-03 0.201E-08 -.411E-03 0.523E+02 -.404E-06 0.394E+02 -.590E+02 -.485E-12 -.423E+02 0.668E+01 0.000E+00 0.299E+01 0.424E-03 -.201E-08 0.411E-03 0.495E+02 0.290E-05 -.874E+02 -.548E+02 0.567E-12 0.940E+02 0.532E+01 0.000E+00 -.656E+01 -.171E-03 -.572E-08 -.243E-03 -.495E+02 -.290E-05 0.874E+02 0.548E+02 -.693E-12 -.940E+02 -.532E+01 0.000E+00 0.656E+01 0.171E-03 0.572E-08 0.243E-03 -.357E+02 0.276E+02 -.482E+02 0.401E+02 -.296E+02 0.534E+02 -.434E+01 0.195E+01 -.515E+01 0.715E-04 0.170E-03 -.232E-03 0.357E+02 0.276E+02 0.482E+02 -.401E+02 -.296E+02 -.534E+02 0.434E+01 0.195E+01 0.515E+01 -.715E-04 0.170E-03 0.232E-03 0.357E+02 -.276E+02 0.482E+02 -.401E+02 0.296E+02 -.534E+02 0.434E+01 -.195E+01 0.515E+01 -.715E-04 -.170E-03 0.232E-03 -.357E+02 -.276E+02 -.482E+02 0.401E+02 0.296E+02 0.534E+02 -.434E+01 -.195E+01 -.515E+01 0.715E-04 -.170E-03 -.232E-03 0.383E+02 0.660E+02 0.218E+02 -.422E+02 -.722E+02 -.238E+02 0.395E+01 0.617E+01 0.209E+01 0.213E-04 0.265E-04 0.235E-04 -.383E+02 0.660E+02 -.218E+02 0.422E+02 -.722E+02 0.238E+02 -.395E+01 0.617E+01 -.209E+01 -.214E-04 0.266E-04 -.236E-04 -.383E+02 -.660E+02 -.218E+02 0.422E+02 0.722E+02 0.238E+02 -.395E+01 -.617E+01 -.209E+01 -.213E-04 -.265E-04 -.235E-04 0.383E+02 -.660E+02 0.218E+02 -.422E+02 0.722E+02 -.238E+02 0.395E+01 -.617E+01 0.209E+01 0.214E-04 -.266E-04 0.236E-04 -.614E+02 -.170E+02 0.487E+02 0.682E+02 0.164E+02 -.527E+02 -.682E+01 0.648E+00 0.404E+01 0.668E-04 0.117E-03 0.188E-03 0.614E+02 -.170E+02 -.487E+02 -.682E+02 0.164E+02 0.527E+02 0.682E+01 0.648E+00 -.404E+01 -.668E-04 0.117E-03 -.188E-03 0.614E+02 0.170E+02 -.487E+02 -.682E+02 -.164E+02 0.527E+02 0.682E+01 -.648E+00 -.404E+01 -.668E-04 -.117E-03 -.188E-03 -.614E+02 0.170E+02 0.487E+02 0.682E+02 -.164E+02 -.527E+02 -.682E+01 -.648E+00 0.404E+01 0.668E-04 -.117E-03 0.188E-03 -.241E+02 -.459E+02 -.242E+02 0.260E+02 0.495E+02 0.309E+02 -.181E+01 -.356E+01 -.676E+01 -.226E-03 0.147E-03 0.307E-03 0.241E+02 -.459E+02 0.242E+02 -.260E+02 0.495E+02 -.309E+02 0.181E+01 -.356E+01 0.676E+01 0.226E-03 0.147E-03 -.307E-03 0.241E+02 0.459E+02 0.242E+02 -.260E+02 -.495E+02 -.309E+02 0.181E+01 0.356E+01 0.676E+01 0.226E-03 -.147E-03 -.307E-03 -.241E+02 0.459E+02 -.242E+02 0.260E+02 -.495E+02 0.309E+02 -.181E+01 0.356E+01 -.676E+01 -.226E-03 -.147E-03 0.307E-03 -.497E+02 0.230E+02 0.644E+02 0.550E+02 -.227E+02 -.709E+02 -.525E+01 -.351E+00 0.652E+01 -.375E-03 0.285E-03 0.145E-04 0.497E+02 0.230E+02 -.644E+02 -.550E+02 -.227E+02 0.709E+02 0.525E+01 -.351E+00 -.652E+01 0.375E-03 0.285E-03 -.145E-04 0.497E+02 -.230E+02 -.644E+02 -.550E+02 0.227E+02 0.709E+02 0.525E+01 0.351E+00 -.652E+01 0.375E-03 -.285E-03 -.145E-04 -.497E+02 -.230E+02 0.644E+02 0.550E+02 0.227E+02 -.709E+02 -.525E+01 0.351E+00 0.652E+01 -.375E-03 -.285E-03 0.145E-04 -.347E+02 0.545E+02 -.235E+02 0.380E+02 -.590E+02 0.294E+02 -.323E+01 0.448E+01 -.592E+01 -.250E-03 0.147E-03 -.128E-03 0.347E+02 0.545E+02 0.235E+02 -.380E+02 -.590E+02 -.294E+02 0.323E+01 0.448E+01 0.592E+01 0.250E-03 0.147E-03 0.128E-03 0.347E+02 -.545E+02 0.235E+02 -.380E+02 0.590E+02 -.294E+02 0.323E+01 -.448E+01 0.592E+01 0.250E-03 -.147E-03 0.128E-03 -.347E+02 -.545E+02 -.235E+02 0.380E+02 0.590E+02 0.294E+02 -.323E+01 -.448E+01 -.592E+01 -.250E-03 -.147E-03 -.128E-03 -.231E+01 0.802E+02 -.278E+01 0.295E+01 -.879E+02 0.215E+01 -.679E+00 0.766E+01 0.617E+00 -.676E-04 0.102E-03 0.841E-04 0.231E+01 0.802E+02 0.278E+01 -.295E+01 -.879E+02 -.215E+01 0.679E+00 0.766E+01 -.617E+00 0.676E-04 0.102E-03 -.841E-04 0.231E+01 -.802E+02 0.278E+01 -.295E+01 0.879E+02 -.215E+01 0.679E+00 -.766E+01 -.617E+00 0.676E-04 -.102E-03 -.841E-04 -.231E+01 -.802E+02 -.278E+01 0.295E+01 0.879E+02 0.215E+01 -.679E+00 -.766E+01 0.617E+00 -.676E-04 -.102E-03 0.841E-04 0.451E+02 -.115E+02 0.212E+02 -.519E+02 0.133E+02 -.250E+02 0.672E+01 -.185E+01 0.379E+01 -.266E-03 0.187E-03 0.153E-03 -.451E+02 -.115E+02 -.212E+02 0.519E+02 0.133E+02 0.250E+02 -.672E+01 -.185E+01 -.379E+01 0.266E-03 0.187E-03 -.153E-03 -.451E+02 0.115E+02 -.212E+02 0.519E+02 -.133E+02 0.250E+02 -.672E+01 0.185E+01 -.379E+01 0.266E-03 -.187E-03 -.153E-03 0.451E+02 0.115E+02 0.212E+02 -.519E+02 -.133E+02 -.250E+02 0.672E+01 0.185E+01 0.379E+01 -.266E-03 -.187E-03 0.153E-03 -.592E+02 -.178E-05 0.158E+02 0.663E+02 0.151E-11 -.183E+02 -.705E+01 -.169E-20 0.244E+01 -.372E-03 0.394E-07 -.966E-04 0.592E+02 0.178E-05 -.158E+02 -.663E+02 -.145E-11 0.183E+02 0.705E+01 0.169E-20 -.244E+01 0.372E-03 -.394E-07 0.966E-04 0.134E+02 -.159E-06 -.792E+02 -.138E+02 0.104E-11 0.873E+02 0.437E+00 0.212E-21 -.811E+01 -.189E-03 0.419E-08 0.112E-03 -.134E+02 0.159E-06 0.792E+02 0.138E+02 -.186E-12 -.873E+02 -.437E+00 -.212E-21 0.811E+01 0.189E-03 -.419E-08 -.112E-03 ----------------------------------------------------------------------------------------------- -.263E-09 -.909E-10 0.446E-09 0.517E-12 0.461E-12 -.213E-12 0.284E-13 0.711E-14 0.160E-13 0.911E-11 -.915E-11 -.341E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37777 0.00000 3.90718 -0.002331 -0.000000 -0.004055 5.48907 0.00000 5.41782 0.002331 -0.000000 0.004055 2.97074 0.00000 8.71910 -0.001930 -0.000000 0.017297 15.89610 0.00000 0.60591 0.001930 -0.000000 -0.017297 22.84627 4.96073 7.82248 0.007465 0.005350 -0.005930 15.75048 4.96073 1.39596 -0.007465 0.005350 0.005930 5.88552 3.03662 1.44925 -0.007465 -0.005350 0.005930 12.98131 3.03662 7.87576 0.007465 -0.005350 -0.005930 9.43342 0.00000 4.66250 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50094 3.99868 4.68915 0.000000 -0.000000 0.000000 14.36590 3.99868 4.63586 0.000000 -0.000000 0.000000 19.54081 4.00641 2.21423 0.010215 -0.003401 0.017468 19.05594 4.00641 7.00421 -0.010215 -0.003401 -0.017468 9.19099 3.99094 7.05750 -0.010215 0.003401 -0.017468 9.67585 3.99094 2.26751 0.010215 0.003401 0.017468 21.18912 5.28363 4.74874 0.014034 0.000382 0.001652 17.40763 5.28363 4.46970 -0.014034 0.000382 -0.001652 7.54268 2.71372 4.52299 -0.014034 -0.000382 -0.001652 11.32416 2.71372 4.80202 0.014034 -0.000382 0.001652 16.93909 2.72986 9.22867 -0.020543 0.012729 0.004527 21.65767 2.72986 -0.01023 0.020543 0.012729 -0.004527 11.79271 5.26750 0.04305 0.020543 -0.012729 -0.004527 7.07413 5.26750 9.28196 -0.020543 -0.012729 0.004527 3.88716 0.00000 2.51234 0.006426 -0.000000 -0.004394 14.97968 0.00000 6.81267 -0.006426 -0.000000 0.004394 2.23162 0.00000 5.66247 0.002300 -0.000000 0.006602 16.63522 0.00000 3.66254 -0.002300 -0.000000 -0.006602 23.23873 6.19782 1.18534 -0.006248 0.011269 -0.010836 15.35802 6.19782 8.03310 0.006248 0.011269 0.010836 5.49306 1.79954 8.08639 0.006248 -0.011269 0.010836 13.37378 1.79954 1.23862 -0.006248 -0.011269 -0.010836 20.32684 3.85940 8.57378 -0.020004 -0.013721 0.006869 18.26992 3.85940 0.64466 0.020004 -0.013721 -0.006869 8.40496 4.13796 0.69795 0.020004 0.013721 -0.006869 10.46188 4.13796 8.62706 -0.020004 0.013721 0.006869 20.78069 4.15706 3.87839 0.005056 0.001678 0.029721 17.81606 4.15706 5.34005 -0.005056 0.001678 -0.029721 7.95110 3.84030 5.39334 -0.005056 -0.001678 -0.029721 10.91574 3.84030 3.93167 0.005056 -0.001678 0.029721 20.60961 5.12300 6.09558 -0.011452 -0.013514 -0.021560 17.98715 5.12300 3.12286 0.011452 -0.013514 0.021560 8.12219 2.87436 3.17615 0.011452 0.013514 0.021560 10.74465 2.87436 6.14886 -0.011452 0.013514 -0.021560 20.74474 6.58049 4.13186 -0.020919 0.009316 0.010566 17.85201 6.58049 5.08658 0.020919 0.009316 -0.010566 7.98705 1.41686 5.13987 0.020919 -0.009316 -0.010566 10.87978 1.41686 4.18514 -0.020919 -0.009316 0.010566 20.27728 1.43973 8.83367 -0.013091 0.013141 0.013169 18.31948 1.43973 0.38477 0.013091 0.013141 -0.013169 8.45452 6.55763 0.43806 0.013091 -0.013141 -0.013169 10.41232 6.55763 8.88695 -0.013091 -0.013141 0.013169 21.12491 2.91756 1.37148 0.000547 -0.003178 -0.011672 17.47184 2.91756 7.84696 -0.000547 -0.003178 0.011672 7.60688 5.07979 7.90024 -0.000547 0.003178 0.011672 11.25996 5.07979 1.42477 0.000547 0.003178 -0.011672 22.67532 5.35999 4.85168 0.007905 -0.021541 0.001854 15.92143 5.35999 4.36676 -0.007905 -0.021541 -0.001854 6.05647 2.63737 4.42004 -0.007905 0.021541 -0.001854 12.81036 2.63737 4.90496 0.007905 0.021541 0.001854 3.39721 2.68060 0.10661 0.014657 -0.013387 0.022491 15.46963 2.68060 9.21839 -0.014657 -0.013387 -0.022491 25.33459 5.31675 9.16511 -0.014657 0.013387 -0.022491 13.26217 5.31675 0.05333 0.014657 0.013387 0.022491 0.72388 0.00000 1.95392 -0.017544 -0.000000 -0.055148 18.14296 0.00000 7.37109 0.017544 -0.000000 0.055148 9.96327 0.00000 6.62128 -0.007006 -0.000000 -0.007232 8.90357 0.00000 2.70373 0.007006 -0.000000 0.007232 3.56740 2.75413 6.06555 0.016590 0.004553 0.003359 15.29944 2.75413 3.25946 -0.016590 0.004553 -0.003359 25.16440 5.24323 3.20617 -0.016590 -0.004553 -0.003359 13.43236 5.24323 6.01227 0.016590 -0.004553 0.003359 20.24458 5.81375 1.49954 0.004860 -0.007304 -0.003837 18.35218 5.81375 7.71890 -0.004860 -0.007304 0.003837 8.48722 2.18360 7.77218 -0.004860 0.007304 0.003837 10.37962 2.18360 1.55283 0.004860 0.007304 -0.003837 19.73345 2.23736 6.15603 0.004103 0.017505 -0.006440 18.86330 2.23736 3.06241 -0.004103 0.017505 0.006440 8.99834 5.75999 3.11570 -0.004103 -0.017505 0.006440 9.86850 5.75999 6.20931 0.004103 -0.017505 -0.006440 3.60397 2.99080 3.15320 0.011926 0.017381 0.016642 15.26287 2.99080 6.17181 -0.011926 0.017381 -0.016642 25.12783 5.00656 6.11852 -0.011926 -0.017381 -0.016642 13.46893 5.00656 3.09992 0.011926 -0.017381 0.016642 12.20688 0.00000 7.93093 -0.017141 -0.000000 -0.007405 6.65996 0.00000 1.39408 0.017141 -0.000000 0.007405 1.69413 0.00000 2.11824 -0.027805 -0.000000 0.058697 17.17271 0.00000 7.20677 0.027805 -0.000000 -0.058697 0.29454 0.00000 2.82638 0.031688 -0.000000 -0.020342 18.57230 0.00000 6.49863 -0.031688 -0.000000 0.020342 10.86930 0.00000 7.04324 0.039408 -0.000000 -0.031618 7.99753 0.00000 2.28177 -0.039408 -0.000000 0.031618 9.35492 0.00000 7.37838 -0.023661 -0.000000 0.006054 9.51192 0.00000 1.94663 0.023661 -0.000000 -0.006054 4.18678 2.45192 6.79959 0.015965 -0.003572 -0.023924 14.68006 2.45192 2.52542 -0.015965 -0.003572 0.023924 24.54502 5.54543 2.47214 -0.015965 0.003572 0.023924 14.05174 5.54543 6.74630 0.015965 0.003572 -0.023924 3.06625 1.93834 5.80321 -0.002907 0.001297 0.012484 15.80059 1.93834 3.52180 0.002907 0.001297 -0.012484 25.66555 6.05902 3.46851 0.002907 -0.001297 -0.012484 12.93120 6.05902 5.74993 -0.002907 -0.001297 0.012484 21.10240 5.73617 1.01905 0.014547 0.016815 0.014701 17.49435 5.73617 8.19939 -0.014547 0.016815 -0.014701 7.62939 2.26119 8.25268 -0.014547 -0.016815 -0.014701 11.23745 2.26119 1.07233 0.014547 -0.016815 0.014701 20.49405 6.25768 2.34723 -0.006423 0.008853 -0.001045 18.10270 6.25768 6.87121 0.006423 0.008853 0.001045 8.23775 1.73967 6.92450 0.006423 -0.008853 0.001045 10.62909 1.73967 2.40051 -0.006423 -0.008853 -0.001045 20.36398 2.27194 5.41258 -0.011403 0.004693 -0.036031 18.23278 2.27194 3.80586 0.011403 0.004693 0.036031 8.36782 5.72542 3.85914 0.011403 -0.004693 0.036031 10.49902 5.72542 5.46587 -0.011403 -0.004693 -0.036031 20.14813 1.69322 6.86269 -0.002473 -0.004117 0.002769 18.44863 1.69322 2.35575 0.002473 -0.004117 -0.002769 8.58367 6.30413 2.40904 0.002473 0.004117 -0.002769 10.28317 6.30413 6.91597 -0.002473 0.004117 0.002769 3.68305 2.00797 3.06801 -0.013124 -0.003709 0.002488 15.18379 2.00797 6.25700 0.013124 -0.003709 -0.002488 25.04875 5.98938 6.20371 0.013124 0.003709 -0.002488 13.54801 5.98938 3.01473 -0.013124 0.003709 0.002488 22.49523 3.20849 2.57204 -0.013025 -0.022419 0.004250 16.10152 3.20849 6.64640 0.013025 -0.022419 -0.004250 6.23657 4.78887 6.69968 0.013025 0.022419 -0.004250 12.63027 4.78887 2.62533 -0.013025 0.022419 0.004250 13.15458 0.00000 7.63472 0.022216 -0.000000 -0.002642 5.71226 0.00000 1.69029 -0.022216 -0.000000 0.002642 12.18065 0.00000 8.91208 0.025603 -0.000000 0.002526 6.68619 0.00000 0.41292 -0.025603 -0.000000 -0.002526 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1902759306 eV energy without entropy= -689.1902759306 energy(sigma->0) = -689.19027593 d Force = 0.1915259E-02[ 0.132E-02, 0.251E-02] d Energy = 0.1891400E-02 0.239E-04 d Force = 0.1446180E+01[ 0.144E+01, 0.145E+01] d Ewald = 0.1700331E+01-0.254E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001891 1 .order -0.001881 -0.002474 -0.001289 (g-gl).g = 0.805E-02 g.g = 0.819E-02 gl.gl = 0.215E-01 g(Force) = 0.772E-02 g(Stress)= 0.466E-03 ortho = 0.193E-03 gamma = 0.37495 trial = 0.29956 opt step = 0.62537 (harmonic = 0.62537) maximal distance =0.00394218 next E = -689.190967 (d E = -0.00258) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.8643730E-03 (-0.3914111E-01) number of electron 559.9999897 magnetization augmentation part 35.1022191 magnetization free energy = -0.676459835418E+03 energy without entropy= -0.676459835418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.7832515E-03 (-0.9542837E-03) number of electron 559.9999897 magnetization augmentation part 35.1047408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9599 0.9599 free energy = -0.676460618670E+03 energy without entropy= -0.676460618670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7150847E-04 (-0.2017775E-04) number of electron 559.9999897 magnetization augmentation part 35.1041529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5199 1.0673 1.9724 free energy = -0.676460547162E+03 energy without entropy= -0.676460547162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1285733E-04 (-0.1355648E-04) number of electron 559.9999897 magnetization augmentation part 35.1033539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 2.3392 1.0261 1.0261 free energy = -0.676460534304E+03 energy without entropy= -0.676460534304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2006200E-05 (-0.2294190E-05) number of electron 559.9999897 magnetization augmentation part 35.1033539 magnetization free energy = -0.676460536310E+03 energy without entropy= -0.676460536310E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2374 2 -35.2374 3 -34.9159 4 -34.9159 5 -34.8128 6 -34.8128 7 -34.8128 8 -34.8128 9 -38.8946 10 -38.9767 11 -38.8382 12 -38.8382 13 -38.8348 14 -38.8348 15 -38.8348 16 -38.8348 17 -95.0089 18 -95.0089 19 -95.0089 20 -95.0089 21 -94.7127 22 -94.7127 23 -94.7127 24 -94.7127 25 -93.7428 26 -93.7428 27 -93.1998 28 -93.1998 29 -93.0671 30 -93.0671 31 -93.0671 32 -93.0671 33 -74.3008 34 -74.3008 35 -74.3008 36 -74.3008 37 -74.5244 38 -74.5244 39 -74.5244 40 -74.5244 41 -74.4856 42 -74.4856 43 -74.4856 44 -74.4856 45 -74.6903 46 -74.6903 47 -74.6903 48 -74.6903 49 -74.4456 50 -74.4456 51 -74.4456 52 -74.4456 53 -74.3796 54 -74.3795 55 -74.3796 56 -74.3795 57 -74.5919 58 -74.5919 59 -74.5919 60 -74.5919 61 -74.0323 62 -74.0323 63 -74.0323 64 -74.0323 65 -75.0090 66 -75.0090 67 -74.6596 68 -74.6596 69 -74.9186 70 -74.9186 71 -74.9186 72 -74.9186 73 -74.7459 74 -74.7459 75 -74.7459 76 -74.7459 77 -75.2140 78 -75.2140 79 -75.2140 80 -75.2140 81 -74.9475 82 -74.9475 83 -74.9475 84 -74.9475 85 -74.9219 86 -74.9219 87 -38.5167 88 -38.5167 89 -38.9117 90 -38.9117 91 -37.8095 92 -37.8095 93 -38.7541 94 -38.7541 95 -38.0551 96 -38.0551 97 -38.0551 98 -38.0551 99 -38.3827 100 -38.3828 101 -38.3827 102 -38.3828 103 -38.1820 104 -38.1820 105 -38.1820 106 -38.1820 107 -38.3484 108 -38.3484 109 -38.3484 110 -38.3484 111 -38.9202 112 -38.9201 113 -38.9202 114 -38.9201 115 -38.7040 116 -38.7040 117 -38.7040 118 -38.7040 119 -38.4341 120 -38.4341 121 -38.4341 122 -38.4341 123 -38.2578 124 -38.2578 125 -38.2578 126 -38.2578 127 -38.4243 128 -38.4243 129 -38.5614 130 -38.5614 E-fermi : -0.0376 XC(G=0): -8.6721 alpha+bet : -7.9209 Fermi energy: -0.0375599765 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9625 2.00000 2 -27.9625 2.00000 3 -27.6579 2.00000 4 -27.6579 2.00000 5 -27.5506 2.00000 6 -27.5506 2.00000 7 -27.5443 2.00000 8 -27.5442 2.00000 9 -23.4567 2.00000 10 -23.4471 2.00000 11 -23.3888 2.00000 12 -23.3856 2.00000 13 -23.1325 2.00000 14 -23.1268 2.00000 15 -23.0716 2.00000 16 -23.0667 2.00000 17 -19.9741 2.00000 18 -19.9377 2.00000 19 -19.9227 2.00000 20 -19.8825 2.00000 21 -19.7799 2.00000 22 -19.7580 2.00000 23 -19.7304 2.00000 24 -19.7285 2.00000 25 -19.6711 2.00000 26 -19.6472 2.00000 27 -19.6351 2.00000 28 -19.6348 2.00000 29 -19.5689 2.00000 30 -19.5636 2.00000 31 -19.5548 2.00000 32 -19.5475 2.00000 33 -19.5312 2.00000 34 -19.5259 2.00000 35 -19.4844 2.00000 36 -19.4765 2.00000 37 -19.3019 2.00000 38 -19.2637 2.00000 39 -19.2166 2.00000 40 -19.2138 2.00000 41 -19.2086 2.00000 42 -19.1948 2.00000 43 -19.1794 2.00000 44 -19.1791 2.00000 45 -19.1740 2.00000 46 -19.1614 2.00000 47 -19.1182 2.00000 48 -19.0950 2.00000 49 -19.0930 2.00000 50 -19.0528 2.00000 51 -18.9860 2.00000 52 -18.9488 2.00000 53 -18.9451 2.00000 54 -18.9390 2.00000 55 -18.8999 2.00000 56 -18.8842 2.00000 57 -18.8822 2.00000 58 -18.8795 2.00000 59 -18.8269 2.00000 60 -18.8071 2.00000 61 -18.7699 2.00000 62 -18.7484 2.00000 63 -13.4142 2.00000 64 -13.4126 2.00000 65 -12.8430 2.00000 66 -12.8365 2.00000 67 -12.7919 2.00000 68 -12.7883 2.00000 69 -12.7048 2.00000 70 -12.7020 2.00000 71 -11.4773 2.00000 72 -11.4771 2.00000 73 -11.4689 2.00000 74 -11.4665 2.00000 75 -11.4375 2.00000 76 -11.4375 2.00000 77 -11.1940 2.00000 78 -11.1898 2.00000 79 -11.1696 2.00000 80 -11.1647 2.00000 81 -11.1596 2.00000 82 -11.1580 2.00000 83 -11.1328 2.00000 84 -11.1260 2.00000 85 -11.1024 2.00000 86 -11.0975 2.00000 87 -11.0702 2.00000 88 -11.0668 2.00000 89 -11.0491 2.00000 90 -11.0439 2.00000 91 -11.0420 2.00000 92 -11.0417 2.00000 93 -11.0302 2.00000 94 -11.0280 2.00000 95 -9.4756 2.00000 96 -9.3008 2.00000 97 -9.2736 2.00000 98 -9.0977 2.00000 99 -9.0880 2.00000 100 -8.8441 2.00000 101 -8.8399 2.00000 102 -8.6889 2.00000 103 -8.0389 2.00000 104 -7.8659 2.00000 105 -7.8509 2.00000 106 -7.7057 2.00000 107 -7.6979 2.00000 108 -7.6701 2.00000 109 -7.6420 2.00000 110 -7.6106 2.00000 111 -7.5897 2.00000 112 -7.5101 2.00000 113 -7.4905 2.00000 114 -7.4422 2.00000 115 -7.4403 2.00000 116 -7.4380 2.00000 117 -7.3936 2.00000 118 -7.3431 2.00000 119 -7.3100 2.00000 120 -7.2839 2.00000 121 -7.2833 2.00000 122 -7.2193 2.00000 123 -7.1853 2.00000 124 -7.0722 2.00000 125 -7.0253 2.00000 126 -6.9848 2.00000 127 -6.9755 2.00000 128 -6.8666 2.00000 129 -6.7882 2.00000 130 -6.7585 2.00000 131 -6.6570 2.00000 132 -6.6534 2.00000 133 -6.6392 2.00000 134 -6.5960 2.00000 135 -6.5729 2.00000 136 -6.5152 2.00000 137 -6.3850 2.00000 138 -6.3681 2.00000 139 -6.3627 2.00000 140 -6.2485 2.00000 141 -6.2296 2.00000 142 -6.2164 2.00000 143 -6.1000 2.00000 144 -6.0902 2.00000 145 -5.9561 2.00000 146 -5.9547 2.00000 147 -5.7603 2.00000 148 -5.7177 2.00000 149 -5.3367 2.00000 150 -5.2963 2.00000 151 -5.1615 2.00000 152 -5.1371 2.00000 153 -4.9324 2.00000 154 -4.8508 2.00000 155 -4.8406 2.00000 156 -4.8348 2.00000 157 -4.7556 2.00000 158 -4.6629 2.00000 159 -4.5897 2.00000 160 -4.5717 2.00000 161 -4.5592 2.00000 162 -4.4831 2.00000 163 -4.4414 2.00000 164 -4.4011 2.00000 165 -4.3375 2.00000 166 -4.2978 2.00000 167 -4.1434 2.00000 168 -4.1314 2.00000 169 -3.8118 2.00000 170 -3.7570 2.00000 171 -3.7432 2.00000 172 -3.6920 2.00000 173 -3.6458 2.00000 174 -3.6043 2.00000 175 -3.5419 2.00000 176 -3.5090 2.00000 177 -3.4736 2.00000 178 -3.4611 2.00000 179 -3.4209 2.00000 180 -3.3635 2.00000 181 -3.2807 2.00000 182 -3.2584 2.00000 183 -3.2580 2.00000 184 -3.2477 2.00000 185 -3.2049 2.00000 186 -3.1889 2.00000 187 -3.1756 2.00000 188 -3.1377 2.00000 189 -3.1373 2.00000 190 -3.1089 2.00000 191 -3.0604 2.00000 192 -2.9969 2.00000 193 -2.9805 2.00000 194 -2.9709 2.00000 195 -2.9180 2.00000 196 -2.8646 2.00000 197 -2.8494 2.00000 198 -2.8354 2.00000 199 -2.8323 2.00000 200 -2.7614 2.00000 201 -2.7599 2.00000 202 -2.6842 2.00000 203 -2.5946 2.00000 204 -2.5843 2.00000 205 -2.5657 2.00000 206 -2.5448 2.00000 207 -2.5351 2.00000 208 -2.5080 2.00000 209 -2.4132 2.00000 210 -2.3935 2.00000 211 -2.3290 2.00000 212 -2.2774 2.00000 213 -2.2770 2.00000 214 -2.2463 2.00000 215 -2.2123 2.00000 216 -2.2034 2.00000 217 -2.1457 2.00000 218 -2.1436 2.00000 219 -2.0746 2.00000 220 -2.0103 2.00000 221 -1.9945 2.00000 222 -1.9656 2.00000 223 -1.9223 2.00000 224 -1.7815 2.00000 225 -1.7814 2.00000 226 -1.7769 2.00000 227 -1.7362 2.00000 228 -1.7034 2.00000 229 -1.5822 2.00000 230 -1.5727 2.00000 231 -1.5368 2.00000 232 -1.5338 2.00000 233 -1.4944 2.00000 234 -1.4888 2.00000 235 -1.4013 2.00000 236 -1.3798 2.00000 237 -1.3182 2.00000 238 -1.2758 2.00000 239 -1.2507 2.00000 240 -1.2124 2.00000 241 -1.2076 2.00000 242 -1.1815 2.00000 243 -1.1765 2.00000 244 -1.1676 2.00000 245 -1.1385 2.00000 246 -1.0889 2.00000 247 -1.0822 2.00000 248 -1.0533 2.00000 249 -1.0424 2.00000 250 -1.0420 2.00000 251 -1.0391 2.00000 252 -0.9741 2.00000 253 -0.9643 2.00000 254 -0.9584 2.00000 255 -0.9452 2.00000 256 -0.9214 2.00000 257 -0.9033 2.00000 258 -0.8850 2.00000 259 -0.8774 2.00000 260 -0.8710 2.00000 261 -0.8511 2.00000 262 -0.8441 2.00000 263 -0.8296 2.00000 264 -0.8279 2.00000 265 -0.8053 2.00000 266 -0.7911 2.00000 267 -0.7505 2.00000 268 -0.7374 2.00000 269 -0.7204 2.00000 270 -0.7118 2.00000 271 -0.6596 2.00000 272 -0.6474 2.00000 273 -0.6471 2.00000 274 -0.6327 2.00000 275 -0.5742 2.00000 276 -0.5613 2.00000 277 -0.5558 2.00000 278 -0.5477 2.00000 279 -0.3645 2.00000 280 -0.3507 2.00000 281 4.6607 0.00000 282 5.7922 0.00000 283 6.0108 0.00000 284 6.3046 0.00000 285 6.4176 0.00000 286 6.5933 0.00000 287 6.6450 0.00000 288 6.7174 0.00000 289 6.8614 0.00000 290 6.9420 0.00000 291 7.0626 0.00000 292 7.1151 0.00000 293 7.1321 0.00000 294 7.2148 0.00000 295 7.3074 0.00000 296 7.3237 0.00000 297 7.3624 0.00000 298 7.4448 0.00000 299 7.5707 0.00000 300 7.6609 0.00000 301 7.6838 0.00000 302 7.6892 0.00000 303 7.7618 0.00000 304 7.7639 0.00000 305 7.7770 0.00000 306 7.8080 0.00000 307 7.8364 0.00000 308 7.9128 0.00000 309 7.9172 0.00000 310 7.9952 0.00000 311 8.0167 0.00000 312 8.0371 0.00000 313 8.0658 0.00000 314 8.0993 0.00000 315 8.1446 0.00000 316 8.1549 0.00000 317 8.1569 0.00000 318 8.1810 0.00000 319 8.1894 0.00000 320 8.2659 0.00000 321 8.2690 0.00000 322 8.2824 0.00000 323 8.3274 0.00000 324 8.4255 0.00000 325 8.4318 0.00000 326 8.4328 0.00000 327 8.4902 0.00000 328 8.4948 0.00000 329 8.5292 0.00000 330 8.6091 0.00000 331 8.6709 0.00000 332 8.6734 0.00000 333 8.6934 0.00000 334 8.6947 0.00000 335 8.7163 0.00000 336 8.7709 0.00000 337 8.7833 0.00000 338 8.8033 0.00000 339 8.9114 0.00000 340 8.9187 0.00000 341 8.9249 0.00000 342 8.9529 0.00000 343 9.0029 0.00000 344 9.0050 0.00000 345 9.0116 0.00000 346 9.0399 0.00000 347 9.1240 0.00000 348 9.1594 0.00000 349 9.1853 0.00000 350 9.2095 0.00000 351 9.2369 0.00000 352 9.2423 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9625 2.00000 2 -27.9625 2.00000 3 -27.6579 2.00000 4 -27.6579 2.00000 5 -27.5506 2.00000 6 -27.5506 2.00000 7 -27.5443 2.00000 8 -27.5443 2.00000 9 -23.4559 2.00000 10 -23.4480 2.00000 11 -23.3896 2.00000 12 -23.3847 2.00000 13 -23.1330 2.00000 14 -23.1263 2.00000 15 -23.0710 2.00000 16 -23.0673 2.00000 17 -19.9739 2.00000 18 -19.9379 2.00000 19 -19.9221 2.00000 20 -19.8837 2.00000 21 -19.7775 2.00000 22 -19.7571 2.00000 23 -19.7321 2.00000 24 -19.7295 2.00000 25 -19.6713 2.00000 26 -19.6453 2.00000 27 -19.6372 2.00000 28 -19.6363 2.00000 29 -19.5706 2.00000 30 -19.5607 2.00000 31 -19.5555 2.00000 32 -19.5462 2.00000 33 -19.5298 2.00000 34 -19.5280 2.00000 35 -19.4802 2.00000 36 -19.4799 2.00000 37 -19.2993 2.00000 38 -19.2661 2.00000 39 -19.2203 2.00000 40 -19.2130 2.00000 41 -19.2087 2.00000 42 -19.1970 2.00000 43 -19.1823 2.00000 44 -19.1761 2.00000 45 -19.1712 2.00000 46 -19.1630 2.00000 47 -19.1125 2.00000 48 -19.0989 2.00000 49 -19.0855 2.00000 50 -19.0590 2.00000 51 -18.9855 2.00000 52 -18.9487 2.00000 53 -18.9459 2.00000 54 -18.9393 2.00000 55 -18.9004 2.00000 56 -18.8831 2.00000 57 -18.8816 2.00000 58 -18.8800 2.00000 59 -18.8266 2.00000 60 -18.8072 2.00000 61 -18.7702 2.00000 62 -18.7484 2.00000 63 -13.4134 2.00000 64 -13.4134 2.00000 65 -12.8402 2.00000 66 -12.8396 2.00000 67 -12.7903 2.00000 68 -12.7898 2.00000 69 -12.7035 2.00000 70 -12.7030 2.00000 71 -11.4775 2.00000 72 -11.4771 2.00000 73 -11.4681 2.00000 74 -11.4672 2.00000 75 -11.4376 2.00000 76 -11.4374 2.00000 77 -11.1922 2.00000 78 -11.1920 2.00000 79 -11.1690 2.00000 80 -11.1687 2.00000 81 -11.1569 2.00000 82 -11.1566 2.00000 83 -11.1302 2.00000 84 -11.1301 2.00000 85 -11.0995 2.00000 86 -11.0995 2.00000 87 -11.0685 2.00000 88 -11.0684 2.00000 89 -11.0470 2.00000 90 -11.0466 2.00000 91 -11.0420 2.00000 92 -11.0418 2.00000 93 -11.0290 2.00000 94 -11.0290 2.00000 95 -9.4650 2.00000 96 -9.3284 2.00000 97 -9.2582 2.00000 98 -9.1333 2.00000 99 -9.0255 2.00000 100 -8.8988 2.00000 101 -8.8064 2.00000 102 -8.6951 2.00000 103 -8.0269 2.00000 104 -7.8943 2.00000 105 -7.8526 2.00000 106 -7.6970 2.00000 107 -7.6847 2.00000 108 -7.6659 2.00000 109 -7.6351 2.00000 110 -7.6316 2.00000 111 -7.5588 2.00000 112 -7.5508 2.00000 113 -7.4726 2.00000 114 -7.4379 2.00000 115 -7.4231 2.00000 116 -7.4111 2.00000 117 -7.3900 2.00000 118 -7.3828 2.00000 119 -7.3017 2.00000 120 -7.2939 2.00000 121 -7.2697 2.00000 122 -7.2296 2.00000 123 -7.1619 2.00000 124 -7.0872 2.00000 125 -7.0156 2.00000 126 -7.0123 2.00000 127 -6.9803 2.00000 128 -6.9383 2.00000 129 -6.7417 2.00000 130 -6.7257 2.00000 131 -6.6957 2.00000 132 -6.6544 2.00000 133 -6.6081 2.00000 134 -6.5880 2.00000 135 -6.5519 2.00000 136 -6.5144 2.00000 137 -6.4275 2.00000 138 -6.3727 2.00000 139 -6.3435 2.00000 140 -6.2498 2.00000 141 -6.2342 2.00000 142 -6.2166 2.00000 143 -6.0949 2.00000 144 -6.0926 2.00000 145 -5.9629 2.00000 146 -5.9459 2.00000 147 -5.7506 2.00000 148 -5.7277 2.00000 149 -5.3247 2.00000 150 -5.3036 2.00000 151 -5.1842 2.00000 152 -5.1330 2.00000 153 -4.9005 2.00000 154 -4.8867 2.00000 155 -4.8354 2.00000 156 -4.7752 2.00000 157 -4.7505 2.00000 158 -4.7134 2.00000 159 -4.5833 2.00000 160 -4.5691 2.00000 161 -4.5259 2.00000 162 -4.5079 2.00000 163 -4.4286 2.00000 164 -4.4177 2.00000 165 -4.3261 2.00000 166 -4.3247 2.00000 167 -4.1520 2.00000 168 -4.1269 2.00000 169 -3.8225 2.00000 170 -3.7721 2.00000 171 -3.7202 2.00000 172 -3.6902 2.00000 173 -3.6360 2.00000 174 -3.6042 2.00000 175 -3.5675 2.00000 176 -3.5235 2.00000 177 -3.4769 2.00000 178 -3.4578 2.00000 179 -3.4066 2.00000 180 -3.3882 2.00000 181 -3.2677 2.00000 182 -3.2649 2.00000 183 -3.2381 2.00000 184 -3.2328 2.00000 185 -3.1860 2.00000 186 -3.1771 2.00000 187 -3.1722 2.00000 188 -3.1670 2.00000 189 -3.1316 2.00000 190 -3.1099 2.00000 191 -3.0641 2.00000 192 -2.9846 2.00000 193 -2.9821 2.00000 194 -2.9501 2.00000 195 -2.9262 2.00000 196 -2.9054 2.00000 197 -2.8793 2.00000 198 -2.8410 2.00000 199 -2.8151 2.00000 200 -2.7512 2.00000 201 -2.7106 2.00000 202 -2.7012 2.00000 203 -2.5922 2.00000 204 -2.5753 2.00000 205 -2.5608 2.00000 206 -2.5525 2.00000 207 -2.5265 2.00000 208 -2.5120 2.00000 209 -2.4245 2.00000 210 -2.3899 2.00000 211 -2.3117 2.00000 212 -2.3106 2.00000 213 -2.2462 2.00000 214 -2.2417 2.00000 215 -2.2106 2.00000 216 -2.1968 2.00000 217 -2.1572 2.00000 218 -2.1313 2.00000 219 -2.1256 2.00000 220 -2.0093 2.00000 221 -1.9922 2.00000 222 -1.9579 2.00000 223 -1.9069 2.00000 224 -1.7870 2.00000 225 -1.7863 2.00000 226 -1.7811 2.00000 227 -1.7286 2.00000 228 -1.7189 2.00000 229 -1.5770 2.00000 230 -1.5753 2.00000 231 -1.5288 2.00000 232 -1.5224 2.00000 233 -1.5086 2.00000 234 -1.4574 2.00000 235 -1.4008 2.00000 236 -1.3932 2.00000 237 -1.3228 2.00000 238 -1.2703 2.00000 239 -1.2662 2.00000 240 -1.2064 2.00000 241 -1.2024 2.00000 242 -1.1839 2.00000 243 -1.1714 2.00000 244 -1.1555 2.00000 245 -1.1301 2.00000 246 -1.1094 2.00000 247 -1.1045 2.00000 248 -1.0742 2.00000 249 -1.0355 2.00000 250 -1.0165 2.00000 251 -1.0093 2.00000 252 -0.9981 2.00000 253 -0.9893 2.00000 254 -0.9669 2.00000 255 -0.9309 2.00000 256 -0.9278 2.00000 257 -0.9085 2.00000 258 -0.8987 2.00000 259 -0.8775 2.00000 260 -0.8580 2.00000 261 -0.8526 2.00000 262 -0.8350 2.00000 263 -0.8142 2.00000 264 -0.7912 2.00000 265 -0.7851 2.00000 266 -0.7775 2.00000 267 -0.7767 2.00000 268 -0.7625 2.00000 269 -0.7232 2.00000 270 -0.7214 2.00000 271 -0.6874 2.00000 272 -0.6536 2.00000 273 -0.6519 2.00000 274 -0.6223 2.00000 275 -0.5804 2.00000 276 -0.5682 2.00000 277 -0.5604 2.00000 278 -0.5035 2.00000 279 -0.3724 2.00000 280 -0.3622 2.00000 281 5.0227 0.00000 282 5.1728 0.00000 283 6.1054 0.00000 284 6.2019 0.00000 285 6.4374 0.00000 286 6.6340 0.00000 287 6.6484 0.00000 288 6.7603 0.00000 289 6.9149 0.00000 290 7.0177 0.00000 291 7.1116 0.00000 292 7.2016 0.00000 293 7.2656 0.00000 294 7.3007 0.00000 295 7.3110 0.00000 296 7.3559 0.00000 297 7.3943 0.00000 298 7.5086 0.00000 299 7.5532 0.00000 300 7.5608 0.00000 301 7.6284 0.00000 302 7.6415 0.00000 303 7.7142 0.00000 304 7.7546 0.00000 305 7.7809 0.00000 306 7.7917 0.00000 307 7.8798 0.00000 308 7.9111 0.00000 309 7.9152 0.00000 310 7.9359 0.00000 311 7.9576 0.00000 312 8.0002 0.00000 313 8.0509 0.00000 314 8.0521 0.00000 315 8.0727 0.00000 316 8.1032 0.00000 317 8.1429 0.00000 318 8.2065 0.00000 319 8.2141 0.00000 320 8.2482 0.00000 321 8.3124 0.00000 322 8.3329 0.00000 323 8.3624 0.00000 324 8.4067 0.00000 325 8.4262 0.00000 326 8.4628 0.00000 327 8.4888 0.00000 328 8.4988 0.00000 329 8.5392 0.00000 330 8.5418 0.00000 331 8.5538 0.00000 332 8.6478 0.00000 333 8.6510 0.00000 334 8.6970 0.00000 335 8.7263 0.00000 336 8.7904 0.00000 337 8.7919 0.00000 338 8.8480 0.00000 339 8.8591 0.00000 340 8.9250 0.00000 341 8.9409 0.00000 342 8.9878 0.00000 343 8.9948 0.00000 344 9.0223 0.00000 345 9.0246 0.00000 346 9.0304 0.00000 347 9.1349 0.00000 348 9.1634 0.00000 349 9.1921 0.00000 350 9.2104 0.00000 351 9.2197 0.00000 352 9.2434 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9625 2.00000 2 -27.9625 2.00000 3 -27.6579 2.00000 4 -27.6579 2.00000 5 -27.5506 2.00000 6 -27.5506 2.00000 7 -27.5443 2.00000 8 -27.5442 2.00000 9 -23.4551 2.00000 10 -23.4488 2.00000 11 -23.3906 2.00000 12 -23.3839 2.00000 13 -23.1335 2.00000 14 -23.1258 2.00000 15 -23.0705 2.00000 16 -23.0679 2.00000 17 -19.9745 2.00000 18 -19.9373 2.00000 19 -19.9223 2.00000 20 -19.8831 2.00000 21 -19.7752 2.00000 22 -19.7576 2.00000 23 -19.7331 2.00000 24 -19.7311 2.00000 25 -19.6718 2.00000 26 -19.6435 2.00000 27 -19.6393 2.00000 28 -19.6371 2.00000 29 -19.5712 2.00000 30 -19.5588 2.00000 31 -19.5568 2.00000 32 -19.5437 2.00000 33 -19.5319 2.00000 34 -19.5276 2.00000 35 -19.4801 2.00000 36 -19.4800 2.00000 37 -19.2960 2.00000 38 -19.2683 2.00000 39 -19.2253 2.00000 40 -19.2159 2.00000 41 -19.2053 2.00000 42 -19.1987 2.00000 43 -19.1825 2.00000 44 -19.1732 2.00000 45 -19.1712 2.00000 46 -19.1646 2.00000 47 -19.1029 2.00000 48 -19.1016 2.00000 49 -19.0808 2.00000 50 -19.0672 2.00000 51 -18.9862 2.00000 52 -18.9479 2.00000 53 -18.9460 2.00000 54 -18.9400 2.00000 55 -18.9009 2.00000 56 -18.8823 2.00000 57 -18.8810 2.00000 58 -18.8805 2.00000 59 -18.8263 2.00000 60 -18.8074 2.00000 61 -18.7705 2.00000 62 -18.7484 2.00000 63 -13.4142 2.00000 64 -13.4126 2.00000 65 -12.8429 2.00000 66 -12.8369 2.00000 67 -12.7913 2.00000 68 -12.7885 2.00000 69 -12.7051 2.00000 70 -12.7014 2.00000 71 -11.4779 2.00000 72 -11.4769 2.00000 73 -11.4680 2.00000 74 -11.4673 2.00000 75 -11.4376 2.00000 76 -11.4374 2.00000 77 -11.1938 2.00000 78 -11.1900 2.00000 79 -11.1692 2.00000 80 -11.1656 2.00000 81 -11.1604 2.00000 82 -11.1574 2.00000 83 -11.1335 2.00000 84 -11.1255 2.00000 85 -11.1019 2.00000 86 -11.0986 2.00000 87 -11.0706 2.00000 88 -11.0664 2.00000 89 -11.0495 2.00000 90 -11.0432 2.00000 91 -11.0424 2.00000 92 -11.0415 2.00000 93 -11.0302 2.00000 94 -11.0280 2.00000 95 -9.4757 2.00000 96 -9.2944 2.00000 97 -9.2638 2.00000 98 -9.1143 2.00000 99 -9.0604 2.00000 100 -8.8820 2.00000 101 -8.8749 2.00000 102 -8.6387 2.00000 103 -8.0309 2.00000 104 -7.8806 2.00000 105 -7.8584 2.00000 106 -7.7219 2.00000 107 -7.6913 2.00000 108 -7.6628 2.00000 109 -7.6397 2.00000 110 -7.6138 2.00000 111 -7.6080 2.00000 112 -7.4771 2.00000 113 -7.4667 2.00000 114 -7.4438 2.00000 115 -7.4361 2.00000 116 -7.4260 2.00000 117 -7.3772 2.00000 118 -7.3516 2.00000 119 -7.2967 2.00000 120 -7.2789 2.00000 121 -7.2704 2.00000 122 -7.2696 2.00000 123 -7.2033 2.00000 124 -7.0874 2.00000 125 -7.0175 2.00000 126 -6.9841 2.00000 127 -6.9808 2.00000 128 -6.8895 2.00000 129 -6.8171 2.00000 130 -6.7671 2.00000 131 -6.6492 2.00000 132 -6.6360 2.00000 133 -6.6105 2.00000 134 -6.5716 2.00000 135 -6.5427 2.00000 136 -6.5275 2.00000 137 -6.4343 2.00000 138 -6.3714 2.00000 139 -6.3573 2.00000 140 -6.2432 2.00000 141 -6.2326 2.00000 142 -6.2096 2.00000 143 -6.1046 2.00000 144 -6.0864 2.00000 145 -5.9730 2.00000 146 -5.9331 2.00000 147 -5.7413 2.00000 148 -5.7381 2.00000 149 -5.3518 2.00000 150 -5.2545 2.00000 151 -5.2087 2.00000 152 -5.1291 2.00000 153 -4.9277 2.00000 154 -4.8851 2.00000 155 -4.7964 2.00000 156 -4.7702 2.00000 157 -4.7694 2.00000 158 -4.6700 2.00000 159 -4.6397 2.00000 160 -4.5599 2.00000 161 -4.5059 2.00000 162 -4.4975 2.00000 163 -4.4938 2.00000 164 -4.3645 2.00000 165 -4.3411 2.00000 166 -4.3323 2.00000 167 -4.1577 2.00000 168 -4.1217 2.00000 169 -3.8377 2.00000 170 -3.7460 2.00000 171 -3.7438 2.00000 172 -3.6849 2.00000 173 -3.6330 2.00000 174 -3.6285 2.00000 175 -3.5227 2.00000 176 -3.5130 2.00000 177 -3.5085 2.00000 178 -3.4183 2.00000 179 -3.4164 2.00000 180 -3.4103 2.00000 181 -3.2977 2.00000 182 -3.2714 2.00000 183 -3.2351 2.00000 184 -3.2292 2.00000 185 -3.1988 2.00000 186 -3.1766 2.00000 187 -3.1616 2.00000 188 -3.1558 2.00000 189 -3.1069 2.00000 190 -3.1069 2.00000 191 -3.0696 2.00000 192 -3.0091 2.00000 193 -2.9949 2.00000 194 -2.9422 2.00000 195 -2.9130 2.00000 196 -2.8898 2.00000 197 -2.8782 2.00000 198 -2.8333 2.00000 199 -2.7924 2.00000 200 -2.7522 2.00000 201 -2.7286 2.00000 202 -2.6756 2.00000 203 -2.5878 2.00000 204 -2.5872 2.00000 205 -2.5668 2.00000 206 -2.5559 2.00000 207 -2.5464 2.00000 208 -2.4952 2.00000 209 -2.4356 2.00000 210 -2.3885 2.00000 211 -2.3343 2.00000 212 -2.2791 2.00000 213 -2.2504 2.00000 214 -2.2393 2.00000 215 -2.2026 2.00000 216 -2.2022 2.00000 217 -2.1858 2.00000 218 -2.1277 2.00000 219 -2.0626 2.00000 220 -2.0216 2.00000 221 -1.9911 2.00000 222 -1.9679 2.00000 223 -1.9256 2.00000 224 -1.7978 2.00000 225 -1.7799 2.00000 226 -1.7756 2.00000 227 -1.7659 2.00000 228 -1.7055 2.00000 229 -1.5815 2.00000 230 -1.5616 2.00000 231 -1.5274 2.00000 232 -1.5172 2.00000 233 -1.5113 2.00000 234 -1.4526 2.00000 235 -1.4000 2.00000 236 -1.3876 2.00000 237 -1.3302 2.00000 238 -1.2642 2.00000 239 -1.2639 2.00000 240 -1.2411 2.00000 241 -1.2145 2.00000 242 -1.1857 2.00000 243 -1.1658 2.00000 244 -1.1626 2.00000 245 -1.1177 2.00000 246 -1.1100 2.00000 247 -1.0666 2.00000 248 -1.0626 2.00000 249 -1.0545 2.00000 250 -1.0423 2.00000 251 -1.0067 2.00000 252 -0.9941 2.00000 253 -0.9836 2.00000 254 -0.9452 2.00000 255 -0.9444 2.00000 256 -0.9140 2.00000 257 -0.9064 2.00000 258 -0.8906 2.00000 259 -0.8784 2.00000 260 -0.8783 2.00000 261 -0.8623 2.00000 262 -0.8536 2.00000 263 -0.8287 2.00000 264 -0.8006 2.00000 265 -0.7878 2.00000 266 -0.7766 2.00000 267 -0.7619 2.00000 268 -0.7358 2.00000 269 -0.7158 2.00000 270 -0.7040 2.00000 271 -0.6870 2.00000 272 -0.6698 2.00000 273 -0.6585 2.00000 274 -0.6207 2.00000 275 -0.5929 2.00000 276 -0.5682 2.00000 277 -0.5623 2.00000 278 -0.5044 2.00000 279 -0.3683 2.00000 280 -0.3559 2.00000 281 5.2130 0.00000 282 5.3997 0.00000 283 5.4353 0.00000 284 5.9844 0.00000 285 6.5744 0.00000 286 6.6480 0.00000 287 6.8746 0.00000 288 6.9333 0.00000 289 6.9759 0.00000 290 7.0808 0.00000 291 7.1306 0.00000 292 7.1423 0.00000 293 7.2830 0.00000 294 7.3514 0.00000 295 7.3546 0.00000 296 7.3779 0.00000 297 7.3968 0.00000 298 7.4303 0.00000 299 7.4440 0.00000 300 7.5341 0.00000 301 7.5939 0.00000 302 7.7315 0.00000 303 7.7415 0.00000 304 7.7722 0.00000 305 7.8048 0.00000 306 7.8349 0.00000 307 7.8595 0.00000 308 7.8906 0.00000 309 7.8918 0.00000 310 7.9492 0.00000 311 7.9865 0.00000 312 8.0004 0.00000 313 8.0233 0.00000 314 8.0521 0.00000 315 8.0707 0.00000 316 8.0802 0.00000 317 8.1316 0.00000 318 8.1442 0.00000 319 8.1697 0.00000 320 8.2436 0.00000 321 8.2466 0.00000 322 8.2754 0.00000 323 8.3861 0.00000 324 8.3924 0.00000 325 8.4228 0.00000 326 8.4765 0.00000 327 8.5003 0.00000 328 8.5182 0.00000 329 8.5493 0.00000 330 8.5792 0.00000 331 8.6370 0.00000 332 8.6879 0.00000 333 8.6937 0.00000 334 8.7209 0.00000 335 8.7424 0.00000 336 8.7598 0.00000 337 8.7893 0.00000 338 8.7965 0.00000 339 8.8238 0.00000 340 8.8442 0.00000 341 8.9017 0.00000 342 8.9216 0.00000 343 8.9286 0.00000 344 9.0155 0.00000 345 9.0501 0.00000 346 9.0637 0.00000 347 9.0639 0.00000 348 9.1186 0.00000 349 9.1551 0.00000 350 9.1747 0.00000 351 9.2345 0.00000 352 9.2382 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9625 2.00000 2 -27.9625 2.00000 3 -27.6579 2.00000 4 -27.6579 2.00000 5 -27.5506 2.00000 6 -27.5506 2.00000 7 -27.5443 2.00000 8 -27.5442 2.00000 9 -23.4564 2.00000 10 -23.4468 2.00000 11 -23.3886 2.00000 12 -23.3854 2.00000 13 -23.1328 2.00000 14 -23.1272 2.00000 15 -23.0717 2.00000 16 -23.0669 2.00000 17 -19.9832 2.00000 18 -19.9496 2.00000 19 -19.9144 2.00000 20 -19.8708 2.00000 21 -19.7720 2.00000 22 -19.7682 2.00000 23 -19.7266 2.00000 24 -19.7258 2.00000 25 -19.6669 2.00000 26 -19.6506 2.00000 27 -19.6351 2.00000 28 -19.6334 2.00000 29 -19.5850 2.00000 30 -19.5769 2.00000 31 -19.5478 2.00000 32 -19.5346 2.00000 33 -19.5323 2.00000 34 -19.5150 2.00000 35 -19.4837 2.00000 36 -19.4777 2.00000 37 -19.2967 2.00000 38 -19.2625 2.00000 39 -19.2165 2.00000 40 -19.2138 2.00000 41 -19.2072 2.00000 42 -19.1954 2.00000 43 -19.1816 2.00000 44 -19.1810 2.00000 45 -19.1647 2.00000 46 -19.1597 2.00000 47 -19.1144 2.00000 48 -19.1018 2.00000 49 -19.0940 2.00000 50 -19.0575 2.00000 51 -18.9843 2.00000 52 -18.9516 2.00000 53 -18.9461 2.00000 54 -18.9422 2.00000 55 -18.9003 2.00000 56 -18.8851 2.00000 57 -18.8836 2.00000 58 -18.8821 2.00000 59 -18.8261 2.00000 60 -18.8060 2.00000 61 -18.7698 2.00000 62 -18.7484 2.00000 63 -13.4166 2.00000 64 -13.4161 2.00000 65 -12.8447 2.00000 66 -12.8389 2.00000 67 -12.7820 2.00000 68 -12.7806 2.00000 69 -12.7054 2.00000 70 -12.7007 2.00000 71 -11.4784 2.00000 72 -11.4777 2.00000 73 -11.4689 2.00000 74 -11.4669 2.00000 75 -11.4416 2.00000 76 -11.4410 2.00000 77 -11.1937 2.00000 78 -11.1896 2.00000 79 -11.1701 2.00000 80 -11.1650 2.00000 81 -11.1591 2.00000 82 -11.1579 2.00000 83 -11.1345 2.00000 84 -11.1267 2.00000 85 -11.1022 2.00000 86 -11.0974 2.00000 87 -11.0704 2.00000 88 -11.0662 2.00000 89 -11.0482 2.00000 90 -11.0440 2.00000 91 -11.0433 2.00000 92 -11.0421 2.00000 93 -11.0305 2.00000 94 -11.0273 2.00000 95 -9.4328 2.00000 96 -9.2417 2.00000 97 -9.2280 2.00000 98 -9.1227 2.00000 99 -9.0432 2.00000 100 -8.9188 2.00000 101 -8.9123 2.00000 102 -8.7528 2.00000 103 -7.9956 2.00000 104 -7.9190 2.00000 105 -7.9138 2.00000 106 -7.6999 2.00000 107 -7.6980 2.00000 108 -7.6772 2.00000 109 -7.6399 2.00000 110 -7.6060 2.00000 111 -7.5864 2.00000 112 -7.5027 2.00000 113 -7.4979 2.00000 114 -7.4576 2.00000 115 -7.4290 2.00000 116 -7.4136 2.00000 117 -7.3883 2.00000 118 -7.3413 2.00000 119 -7.3226 2.00000 120 -7.2926 2.00000 121 -7.2650 2.00000 122 -7.1853 2.00000 123 -7.1819 2.00000 124 -7.0989 2.00000 125 -7.0599 2.00000 126 -6.9508 2.00000 127 -6.9096 2.00000 128 -6.8959 2.00000 129 -6.7624 2.00000 130 -6.7265 2.00000 131 -6.7062 2.00000 132 -6.6547 2.00000 133 -6.5864 2.00000 134 -6.5783 2.00000 135 -6.5528 2.00000 136 -6.5121 2.00000 137 -6.3951 2.00000 138 -6.3510 2.00000 139 -6.3055 2.00000 140 -6.2860 2.00000 141 -6.2795 2.00000 142 -6.1688 2.00000 143 -6.1497 2.00000 144 -6.1388 2.00000 145 -5.9622 2.00000 146 -5.9444 2.00000 147 -5.7546 2.00000 148 -5.7148 2.00000 149 -5.3440 2.00000 150 -5.2678 2.00000 151 -5.1406 2.00000 152 -5.1185 2.00000 153 -4.9669 2.00000 154 -4.8713 2.00000 155 -4.8115 2.00000 156 -4.8031 2.00000 157 -4.7715 2.00000 158 -4.6517 2.00000 159 -4.6178 2.00000 160 -4.5803 2.00000 161 -4.5511 2.00000 162 -4.5244 2.00000 163 -4.4532 2.00000 164 -4.3598 2.00000 165 -4.3193 2.00000 166 -4.2871 2.00000 167 -4.2249 2.00000 168 -4.2023 2.00000 169 -3.8145 2.00000 170 -3.7949 2.00000 171 -3.7706 2.00000 172 -3.6454 2.00000 173 -3.6076 2.00000 174 -3.5702 2.00000 175 -3.4922 2.00000 176 -3.4553 2.00000 177 -3.4184 2.00000 178 -3.3590 2.00000 179 -3.3576 2.00000 180 -3.3236 2.00000 181 -3.3179 2.00000 182 -3.2598 2.00000 183 -3.2142 2.00000 184 -3.2104 2.00000 185 -3.1867 2.00000 186 -3.1812 2.00000 187 -3.1591 2.00000 188 -3.1517 2.00000 189 -3.1240 2.00000 190 -3.1058 2.00000 191 -3.0829 2.00000 192 -3.0661 2.00000 193 -3.0306 2.00000 194 -2.9787 2.00000 195 -2.9545 2.00000 196 -2.9184 2.00000 197 -2.9139 2.00000 198 -2.8716 2.00000 199 -2.8148 2.00000 200 -2.7888 2.00000 201 -2.7404 2.00000 202 -2.6661 2.00000 203 -2.6396 2.00000 204 -2.6234 2.00000 205 -2.6190 2.00000 206 -2.6080 2.00000 207 -2.5490 2.00000 208 -2.5323 2.00000 209 -2.4095 2.00000 210 -2.3974 2.00000 211 -2.3215 2.00000 212 -2.2852 2.00000 213 -2.2461 2.00000 214 -2.2352 2.00000 215 -2.1980 2.00000 216 -2.1958 2.00000 217 -2.1420 2.00000 218 -2.0329 2.00000 219 -2.0217 2.00000 220 -2.0023 2.00000 221 -1.9720 2.00000 222 -1.9579 2.00000 223 -1.8960 2.00000 224 -1.8086 2.00000 225 -1.7697 2.00000 226 -1.7635 2.00000 227 -1.7413 2.00000 228 -1.7391 2.00000 229 -1.5534 2.00000 230 -1.5504 2.00000 231 -1.5265 2.00000 232 -1.5227 2.00000 233 -1.5135 2.00000 234 -1.4740 2.00000 235 -1.4251 2.00000 236 -1.4027 2.00000 237 -1.3184 2.00000 238 -1.2977 2.00000 239 -1.2635 2.00000 240 -1.2092 2.00000 241 -1.1919 2.00000 242 -1.1700 2.00000 243 -1.1689 2.00000 244 -1.1651 2.00000 245 -1.1417 2.00000 246 -1.1026 2.00000 247 -1.0747 2.00000 248 -1.0468 2.00000 249 -1.0444 2.00000 250 -1.0370 2.00000 251 -1.0008 2.00000 252 -0.9825 2.00000 253 -0.9657 2.00000 254 -0.9622 2.00000 255 -0.9411 2.00000 256 -0.9176 2.00000 257 -0.9125 2.00000 258 -0.8990 2.00000 259 -0.8899 2.00000 260 -0.8822 2.00000 261 -0.8705 2.00000 262 -0.8646 2.00000 263 -0.8459 2.00000 264 -0.8232 2.00000 265 -0.8113 2.00000 266 -0.7879 2.00000 267 -0.7550 2.00000 268 -0.7544 2.00000 269 -0.7340 2.00000 270 -0.7212 2.00000 271 -0.7107 2.00000 272 -0.6568 2.00000 273 -0.6554 2.00000 274 -0.6433 2.00000 275 -0.5810 2.00000 276 -0.5759 2.00000 277 -0.5549 2.00000 278 -0.5517 2.00000 279 -0.3680 2.00000 280 -0.3425 2.00000 281 5.2493 0.00000 282 5.4493 0.00000 283 6.2248 0.00000 284 6.2434 0.00000 285 6.3511 0.00000 286 6.4443 0.00000 287 6.6046 0.00000 288 6.7826 0.00000 289 6.8023 0.00000 290 6.8727 0.00000 291 7.0278 0.00000 292 7.0594 0.00000 293 7.1090 0.00000 294 7.1426 0.00000 295 7.2763 0.00000 296 7.3244 0.00000 297 7.3267 0.00000 298 7.3322 0.00000 299 7.3672 0.00000 300 7.6083 0.00000 301 7.6137 0.00000 302 7.6188 0.00000 303 7.7210 0.00000 304 7.7729 0.00000 305 7.7743 0.00000 306 7.8201 0.00000 307 7.8679 0.00000 308 7.9397 0.00000 309 7.9462 0.00000 310 8.0339 0.00000 311 8.0405 0.00000 312 8.0574 0.00000 313 8.0581 0.00000 314 8.0813 0.00000 315 8.1237 0.00000 316 8.1946 0.00000 317 8.2264 0.00000 318 8.2370 0.00000 319 8.2527 0.00000 320 8.2831 0.00000 321 8.3330 0.00000 322 8.3988 0.00000 323 8.4013 0.00000 324 8.4297 0.00000 325 8.4772 0.00000 326 8.5095 0.00000 327 8.5328 0.00000 328 8.5617 0.00000 329 8.5735 0.00000 330 8.5755 0.00000 331 8.5897 0.00000 332 8.7487 0.00000 333 8.7545 0.00000 334 8.7712 0.00000 335 8.7841 0.00000 336 8.7933 0.00000 337 8.8237 0.00000 338 8.8676 0.00000 339 8.8829 0.00000 340 8.9017 0.00000 341 8.9153 0.00000 342 8.9481 0.00000 343 8.9638 0.00000 344 8.9737 0.00000 345 9.0623 0.00000 346 9.0778 0.00000 347 9.1020 0.00000 348 9.1047 0.00000 349 9.1157 0.00000 350 9.1167 0.00000 351 9.2197 0.00000 352 9.2758 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9625 2.00000 2 -27.9625 2.00000 3 -27.6579 2.00000 4 -27.6579 2.00000 5 -27.5506 2.00000 6 -27.5506 2.00000 7 -27.5443 2.00000 8 -27.5443 2.00000 9 -23.4556 2.00000 10 -23.4477 2.00000 11 -23.3896 2.00000 12 -23.3846 2.00000 13 -23.1334 2.00000 14 -23.1267 2.00000 15 -23.0712 2.00000 16 -23.0674 2.00000 17 -19.9830 2.00000 18 -19.9500 2.00000 19 -19.9145 2.00000 20 -19.8714 2.00000 21 -19.7697 2.00000 22 -19.7670 2.00000 23 -19.7287 2.00000 24 -19.7279 2.00000 25 -19.6647 2.00000 26 -19.6511 2.00000 27 -19.6370 2.00000 28 -19.6350 2.00000 29 -19.5808 2.00000 30 -19.5795 2.00000 31 -19.5489 2.00000 32 -19.5344 2.00000 33 -19.5295 2.00000 34 -19.5186 2.00000 35 -19.4809 2.00000 36 -19.4791 2.00000 37 -19.2935 2.00000 38 -19.2655 2.00000 39 -19.2204 2.00000 40 -19.2111 2.00000 41 -19.2082 2.00000 42 -19.1969 2.00000 43 -19.1829 2.00000 44 -19.1796 2.00000 45 -19.1655 2.00000 46 -19.1602 2.00000 47 -19.1097 2.00000 48 -19.0987 2.00000 49 -19.0912 2.00000 50 -19.0639 2.00000 51 -18.9857 2.00000 52 -18.9518 2.00000 53 -18.9451 2.00000 54 -18.9424 2.00000 55 -18.9008 2.00000 56 -18.8858 2.00000 57 -18.8832 2.00000 58 -18.8811 2.00000 59 -18.8258 2.00000 60 -18.8064 2.00000 61 -18.7700 2.00000 62 -18.7485 2.00000 63 -13.4165 2.00000 64 -13.4162 2.00000 65 -12.8420 2.00000 66 -12.8417 2.00000 67 -12.7815 2.00000 68 -12.7810 2.00000 69 -12.7030 2.00000 70 -12.7028 2.00000 71 -11.4784 2.00000 72 -11.4780 2.00000 73 -11.4683 2.00000 74 -11.4675 2.00000 75 -11.4414 2.00000 76 -11.4411 2.00000 77 -11.1918 2.00000 78 -11.1918 2.00000 79 -11.1692 2.00000 80 -11.1688 2.00000 81 -11.1570 2.00000 82 -11.1566 2.00000 83 -11.1314 2.00000 84 -11.1313 2.00000 85 -11.0995 2.00000 86 -11.0994 2.00000 87 -11.0683 2.00000 88 -11.0682 2.00000 89 -11.0464 2.00000 90 -11.0461 2.00000 91 -11.0429 2.00000 92 -11.0427 2.00000 93 -11.0288 2.00000 94 -11.0287 2.00000 95 -9.4332 2.00000 96 -9.2408 2.00000 97 -9.2256 2.00000 98 -9.1155 2.00000 99 -9.0461 2.00000 100 -8.9293 2.00000 101 -8.9134 2.00000 102 -8.7481 2.00000 103 -7.9945 2.00000 104 -7.9218 2.00000 105 -7.9115 2.00000 106 -7.7079 2.00000 107 -7.7043 2.00000 108 -7.6546 2.00000 109 -7.6427 2.00000 110 -7.6051 2.00000 111 -7.5706 2.00000 112 -7.5621 2.00000 113 -7.5091 2.00000 114 -7.4336 2.00000 115 -7.4038 2.00000 116 -7.3863 2.00000 117 -7.3842 2.00000 118 -7.3691 2.00000 119 -7.3087 2.00000 120 -7.2865 2.00000 121 -7.2645 2.00000 122 -7.1984 2.00000 123 -7.1895 2.00000 124 -7.0967 2.00000 125 -7.0710 2.00000 126 -6.9439 2.00000 127 -6.9020 2.00000 128 -6.8958 2.00000 129 -6.7609 2.00000 130 -6.7407 2.00000 131 -6.7078 2.00000 132 -6.6813 2.00000 133 -6.5772 2.00000 134 -6.5613 2.00000 135 -6.5449 2.00000 136 -6.5395 2.00000 137 -6.3777 2.00000 138 -6.3131 2.00000 139 -6.3105 2.00000 140 -6.3104 2.00000 141 -6.2754 2.00000 142 -6.1619 2.00000 143 -6.1552 2.00000 144 -6.1500 2.00000 145 -5.9578 2.00000 146 -5.9473 2.00000 147 -5.7430 2.00000 148 -5.7271 2.00000 149 -5.3188 2.00000 150 -5.2783 2.00000 151 -5.1466 2.00000 152 -5.1385 2.00000 153 -4.9214 2.00000 154 -4.9179 2.00000 155 -4.8153 2.00000 156 -4.7750 2.00000 157 -4.7409 2.00000 158 -4.7150 2.00000 159 -4.5826 2.00000 160 -4.5649 2.00000 161 -4.5616 2.00000 162 -4.5357 2.00000 163 -4.4199 2.00000 164 -4.4101 2.00000 165 -4.3187 2.00000 166 -4.2937 2.00000 167 -4.2293 2.00000 168 -4.1976 2.00000 169 -3.8216 2.00000 170 -3.7982 2.00000 171 -3.7608 2.00000 172 -3.6284 2.00000 173 -3.6001 2.00000 174 -3.5921 2.00000 175 -3.5053 2.00000 176 -3.4398 2.00000 177 -3.3934 2.00000 178 -3.3548 2.00000 179 -3.3526 2.00000 180 -3.3510 2.00000 181 -3.3304 2.00000 182 -3.2435 2.00000 183 -3.2275 2.00000 184 -3.2212 2.00000 185 -3.1920 2.00000 186 -3.1783 2.00000 187 -3.1665 2.00000 188 -3.1344 2.00000 189 -3.1188 2.00000 190 -3.0993 2.00000 191 -3.0808 2.00000 192 -3.0497 2.00000 193 -3.0454 2.00000 194 -2.9563 2.00000 195 -2.9478 2.00000 196 -2.9308 2.00000 197 -2.8958 2.00000 198 -2.8607 2.00000 199 -2.7987 2.00000 200 -2.7918 2.00000 201 -2.7387 2.00000 202 -2.7329 2.00000 203 -2.6399 2.00000 204 -2.6373 2.00000 205 -2.6131 2.00000 206 -2.5869 2.00000 207 -2.5522 2.00000 208 -2.5449 2.00000 209 -2.4029 2.00000 210 -2.3719 2.00000 211 -2.3115 2.00000 212 -2.2867 2.00000 213 -2.2547 2.00000 214 -2.2466 2.00000 215 -2.1912 2.00000 216 -2.1730 2.00000 217 -2.1675 2.00000 218 -2.0481 2.00000 219 -2.0394 2.00000 220 -1.9786 2.00000 221 -1.9760 2.00000 222 -1.9511 2.00000 223 -1.9040 2.00000 224 -1.8059 2.00000 225 -1.7767 2.00000 226 -1.7664 2.00000 227 -1.7528 2.00000 228 -1.7441 2.00000 229 -1.5560 2.00000 230 -1.5436 2.00000 231 -1.5319 2.00000 232 -1.5191 2.00000 233 -1.4883 2.00000 234 -1.4740 2.00000 235 -1.4297 2.00000 236 -1.3931 2.00000 237 -1.3235 2.00000 238 -1.3092 2.00000 239 -1.2609 2.00000 240 -1.2076 2.00000 241 -1.1829 2.00000 242 -1.1810 2.00000 243 -1.1667 2.00000 244 -1.1665 2.00000 245 -1.1232 2.00000 246 -1.1192 2.00000 247 -1.0805 2.00000 248 -1.0411 2.00000 249 -1.0397 2.00000 250 -1.0152 2.00000 251 -1.0151 2.00000 252 -0.9953 2.00000 253 -0.9815 2.00000 254 -0.9756 2.00000 255 -0.9587 2.00000 256 -0.9246 2.00000 257 -0.8971 2.00000 258 -0.8881 2.00000 259 -0.8835 2.00000 260 -0.8696 2.00000 261 -0.8655 2.00000 262 -0.8387 2.00000 263 -0.8220 2.00000 264 -0.8119 2.00000 265 -0.8057 2.00000 266 -0.7913 2.00000 267 -0.7810 2.00000 268 -0.7765 2.00000 269 -0.7264 2.00000 270 -0.7174 2.00000 271 -0.7022 2.00000 272 -0.6865 2.00000 273 -0.6500 2.00000 274 -0.6465 2.00000 275 -0.6129 2.00000 276 -0.5780 2.00000 277 -0.5667 2.00000 278 -0.4985 2.00000 279 -0.3682 2.00000 280 -0.3599 2.00000 281 5.4225 0.00000 282 5.6805 0.00000 283 5.8052 0.00000 284 5.8787 0.00000 285 6.4099 0.00000 286 6.4793 0.00000 287 6.6185 0.00000 288 6.7647 0.00000 289 6.7727 0.00000 290 6.9047 0.00000 291 7.0886 0.00000 292 7.0904 0.00000 293 7.1849 0.00000 294 7.2702 0.00000 295 7.3100 0.00000 296 7.3499 0.00000 297 7.3655 0.00000 298 7.4596 0.00000 299 7.5166 0.00000 300 7.5232 0.00000 301 7.5893 0.00000 302 7.6295 0.00000 303 7.6480 0.00000 304 7.7779 0.00000 305 7.8161 0.00000 306 7.8273 0.00000 307 7.8971 0.00000 308 7.9127 0.00000 309 7.9180 0.00000 310 7.9560 0.00000 311 8.0249 0.00000 312 8.0398 0.00000 313 8.0629 0.00000 314 8.0996 0.00000 315 8.1295 0.00000 316 8.1689 0.00000 317 8.2038 0.00000 318 8.2157 0.00000 319 8.2450 0.00000 320 8.2537 0.00000 321 8.3672 0.00000 322 8.3837 0.00000 323 8.4021 0.00000 324 8.4256 0.00000 325 8.4787 0.00000 326 8.4812 0.00000 327 8.4934 0.00000 328 8.5248 0.00000 329 8.5472 0.00000 330 8.5706 0.00000 331 8.6339 0.00000 332 8.6427 0.00000 333 8.6649 0.00000 334 8.7082 0.00000 335 8.7634 0.00000 336 8.7906 0.00000 337 8.7992 0.00000 338 8.8172 0.00000 339 8.8531 0.00000 340 8.9169 0.00000 341 8.9304 0.00000 342 8.9818 0.00000 343 9.0426 0.00000 344 9.0519 0.00000 345 9.0990 0.00000 346 9.1088 0.00000 347 9.1415 0.00000 348 9.1560 0.00000 349 9.1672 0.00000 350 9.1830 0.00000 351 9.1930 0.00000 352 9.2811 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9625 2.00000 2 -27.9625 2.00000 3 -27.6579 2.00000 4 -27.6579 2.00000 5 -27.5506 2.00000 6 -27.5506 2.00000 7 -27.5444 2.00000 8 -27.5442 2.00000 9 -23.4548 2.00000 10 -23.4485 2.00000 11 -23.3905 2.00000 12 -23.3837 2.00000 13 -23.1339 2.00000 14 -23.1261 2.00000 15 -23.0707 2.00000 16 -23.0680 2.00000 17 -19.9835 2.00000 18 -19.9493 2.00000 19 -19.9149 2.00000 20 -19.8704 2.00000 21 -19.7680 2.00000 22 -19.7674 2.00000 23 -19.7326 2.00000 24 -19.7277 2.00000 25 -19.6609 2.00000 26 -19.6516 2.00000 27 -19.6370 2.00000 28 -19.6368 2.00000 29 -19.5816 2.00000 30 -19.5791 2.00000 31 -19.5500 2.00000 32 -19.5302 2.00000 33 -19.5288 2.00000 34 -19.5236 2.00000 35 -19.4812 2.00000 36 -19.4775 2.00000 37 -19.2899 2.00000 38 -19.2676 2.00000 39 -19.2255 2.00000 40 -19.2130 2.00000 41 -19.2052 2.00000 42 -19.1981 2.00000 43 -19.1836 2.00000 44 -19.1774 2.00000 45 -19.1671 2.00000 46 -19.1608 2.00000 47 -19.1017 2.00000 48 -19.0985 2.00000 49 -19.0886 2.00000 50 -19.0699 2.00000 51 -18.9853 2.00000 52 -18.9519 2.00000 53 -18.9459 2.00000 54 -18.9430 2.00000 55 -18.9015 2.00000 56 -18.8865 2.00000 57 -18.8821 2.00000 58 -18.8805 2.00000 59 -18.8254 2.00000 60 -18.8067 2.00000 61 -18.7702 2.00000 62 -18.7485 2.00000 63 -13.4169 2.00000 64 -13.4158 2.00000 65 -12.8444 2.00000 66 -12.8393 2.00000 67 -12.7827 2.00000 68 -12.7797 2.00000 69 -12.7054 2.00000 70 -12.7005 2.00000 71 -11.4784 2.00000 72 -11.4781 2.00000 73 -11.4697 2.00000 74 -11.4661 2.00000 75 -11.4414 2.00000 76 -11.4412 2.00000 77 -11.1936 2.00000 78 -11.1897 2.00000 79 -11.1696 2.00000 80 -11.1659 2.00000 81 -11.1599 2.00000 82 -11.1574 2.00000 83 -11.1353 2.00000 84 -11.1260 2.00000 85 -11.1018 2.00000 86 -11.0984 2.00000 87 -11.0709 2.00000 88 -11.0657 2.00000 89 -11.0484 2.00000 90 -11.0439 2.00000 91 -11.0436 2.00000 92 -11.0418 2.00000 93 -11.0305 2.00000 94 -11.0271 2.00000 95 -9.4336 2.00000 96 -9.2386 2.00000 97 -9.2231 2.00000 98 -9.1069 2.00000 99 -9.0534 2.00000 100 -8.9305 2.00000 101 -8.9223 2.00000 102 -8.7430 2.00000 103 -7.9964 2.00000 104 -7.9200 2.00000 105 -7.9102 2.00000 106 -7.7217 2.00000 107 -7.6918 2.00000 108 -7.6654 2.00000 109 -7.6401 2.00000 110 -7.6086 2.00000 111 -7.5976 2.00000 112 -7.5101 2.00000 113 -7.5003 2.00000 114 -7.4488 2.00000 115 -7.4279 2.00000 116 -7.3902 2.00000 117 -7.3807 2.00000 118 -7.3210 2.00000 119 -7.3140 2.00000 120 -7.2794 2.00000 121 -7.2755 2.00000 122 -7.2275 2.00000 123 -7.1850 2.00000 124 -7.1106 2.00000 125 -7.0573 2.00000 126 -6.9348 2.00000 127 -6.8949 2.00000 128 -6.8810 2.00000 129 -6.7766 2.00000 130 -6.7706 2.00000 131 -6.6981 2.00000 132 -6.6403 2.00000 133 -6.6198 2.00000 134 -6.6193 2.00000 135 -6.5266 2.00000 136 -6.5033 2.00000 137 -6.3543 2.00000 138 -6.3147 2.00000 139 -6.3130 2.00000 140 -6.3100 2.00000 141 -6.2748 2.00000 142 -6.1872 2.00000 143 -6.1490 2.00000 144 -6.1374 2.00000 145 -5.9729 2.00000 146 -5.9287 2.00000 147 -5.7416 2.00000 148 -5.7347 2.00000 149 -5.3311 2.00000 150 -5.2203 2.00000 151 -5.1867 2.00000 152 -5.1350 2.00000 153 -4.9417 2.00000 154 -4.9093 2.00000 155 -4.8156 2.00000 156 -4.7934 2.00000 157 -4.7604 2.00000 158 -4.6508 2.00000 159 -4.5980 2.00000 160 -4.5583 2.00000 161 -4.5520 2.00000 162 -4.5433 2.00000 163 -4.4595 2.00000 164 -4.3973 2.00000 165 -4.3138 2.00000 166 -4.3015 2.00000 167 -4.2241 2.00000 168 -4.2039 2.00000 169 -3.8144 2.00000 170 -3.7983 2.00000 171 -3.7751 2.00000 172 -3.6272 2.00000 173 -3.6183 2.00000 174 -3.5634 2.00000 175 -3.4842 2.00000 176 -3.4281 2.00000 177 -3.3857 2.00000 178 -3.3833 2.00000 179 -3.3501 2.00000 180 -3.3448 2.00000 181 -3.3196 2.00000 182 -3.2702 2.00000 183 -3.2395 2.00000 184 -3.2141 2.00000 185 -3.1776 2.00000 186 -3.1670 2.00000 187 -3.1634 2.00000 188 -3.1364 2.00000 189 -3.1066 2.00000 190 -3.0967 2.00000 191 -3.0866 2.00000 192 -3.0499 2.00000 193 -3.0382 2.00000 194 -2.9791 2.00000 195 -2.9596 2.00000 196 -2.9539 2.00000 197 -2.8948 2.00000 198 -2.8343 2.00000 199 -2.8140 2.00000 200 -2.7793 2.00000 201 -2.7324 2.00000 202 -2.7170 2.00000 203 -2.6427 2.00000 204 -2.6399 2.00000 205 -2.6187 2.00000 206 -2.5710 2.00000 207 -2.5486 2.00000 208 -2.5378 2.00000 209 -2.4395 2.00000 210 -2.3589 2.00000 211 -2.2995 2.00000 212 -2.2906 2.00000 213 -2.2613 2.00000 214 -2.2459 2.00000 215 -2.1904 2.00000 216 -2.1729 2.00000 217 -2.1625 2.00000 218 -2.0585 2.00000 219 -2.0173 2.00000 220 -1.9954 2.00000 221 -1.9735 2.00000 222 -1.9662 2.00000 223 -1.9071 2.00000 224 -1.8023 2.00000 225 -1.7874 2.00000 226 -1.7711 2.00000 227 -1.7656 2.00000 228 -1.7404 2.00000 229 -1.5500 2.00000 230 -1.5421 2.00000 231 -1.5316 2.00000 232 -1.5170 2.00000 233 -1.4743 2.00000 234 -1.4737 2.00000 235 -1.4205 2.00000 236 -1.3905 2.00000 237 -1.3250 2.00000 238 -1.2977 2.00000 239 -1.2498 2.00000 240 -1.2411 2.00000 241 -1.2094 2.00000 242 -1.2017 2.00000 243 -1.1675 2.00000 244 -1.1574 2.00000 245 -1.1368 2.00000 246 -1.1256 2.00000 247 -1.0653 2.00000 248 -1.0575 2.00000 249 -1.0356 2.00000 250 -1.0120 2.00000 251 -1.0100 2.00000 252 -0.9896 2.00000 253 -0.9504 2.00000 254 -0.9399 2.00000 255 -0.9268 2.00000 256 -0.9173 2.00000 257 -0.9166 2.00000 258 -0.9161 2.00000 259 -0.8854 2.00000 260 -0.8644 2.00000 261 -0.8539 2.00000 262 -0.8529 2.00000 263 -0.8514 2.00000 264 -0.8234 2.00000 265 -0.8101 2.00000 266 -0.7904 2.00000 267 -0.7627 2.00000 268 -0.7501 2.00000 269 -0.7257 2.00000 270 -0.7256 2.00000 271 -0.7039 2.00000 272 -0.6657 2.00000 273 -0.6562 2.00000 274 -0.6501 2.00000 275 -0.6344 2.00000 276 -0.6014 2.00000 277 -0.5568 2.00000 278 -0.4993 2.00000 279 -0.3604 2.00000 280 -0.3570 2.00000 281 5.5146 0.00000 282 5.7026 0.00000 283 5.9517 0.00000 284 6.0014 0.00000 285 6.0577 0.00000 286 6.2121 0.00000 287 6.3801 0.00000 288 6.6954 0.00000 289 6.9918 0.00000 290 7.0174 0.00000 291 7.1781 0.00000 292 7.2184 0.00000 293 7.2428 0.00000 294 7.3052 0.00000 295 7.3345 0.00000 296 7.3692 0.00000 297 7.3992 0.00000 298 7.4061 0.00000 299 7.4620 0.00000 300 7.5774 0.00000 301 7.6086 0.00000 302 7.6479 0.00000 303 7.7677 0.00000 304 7.7709 0.00000 305 7.7765 0.00000 306 7.8425 0.00000 307 7.8696 0.00000 308 7.8860 0.00000 309 7.9178 0.00000 310 7.9896 0.00000 311 7.9918 0.00000 312 8.0630 0.00000 313 8.0797 0.00000 314 8.1167 0.00000 315 8.1333 0.00000 316 8.1415 0.00000 317 8.1617 0.00000 318 8.2263 0.00000 319 8.2478 0.00000 320 8.2645 0.00000 321 8.2905 0.00000 322 8.3315 0.00000 323 8.3819 0.00000 324 8.3981 0.00000 325 8.4120 0.00000 326 8.4321 0.00000 327 8.4810 0.00000 328 8.5344 0.00000 329 8.5646 0.00000 330 8.5879 0.00000 331 8.6111 0.00000 332 8.6501 0.00000 333 8.7079 0.00000 334 8.7548 0.00000 335 8.7848 0.00000 336 8.7908 0.00000 337 8.7909 0.00000 338 8.8592 0.00000 339 8.8598 0.00000 340 8.8945 0.00000 341 8.9152 0.00000 342 8.9163 0.00000 343 8.9169 0.00000 344 9.0574 0.00000 345 9.0668 0.00000 346 9.1069 0.00000 347 9.1706 0.00000 348 9.2132 0.00000 349 9.2421 0.00000 350 9.2557 0.00000 351 9.2659 0.00000 352 9.2676 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.157 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.157 -2.164 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.719 0.000 -0.000 -16.474 0.000 -0.000 -0.001 -0.001 0.000 -16.722 0.001 0.000 -16.477 0.001 -0.001 -0.001 -0.000 0.001 -16.721 -0.000 0.001 -16.476 0.000 0.000 -16.474 0.000 -0.000 -16.224 0.000 -0.000 -0.001 -0.001 0.000 -16.477 0.001 0.000 -16.227 0.001 -0.001 -0.001 -0.000 0.001 -16.476 -0.000 0.001 -16.226 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.001 -0.006 0.225 0.000 0.085 0.014 0.000 -0.073 -0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.427 0.000 0.000 -1.396 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.018 0.085 0.000 3.229 0.003 0.000 -1.238 0.007 0.000 0.000 0.033 -0.013 -0.005 -0.026 0.014 0.000 0.003 3.338 0.000 0.007 -1.329 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.396 0.000 0.000 1.376 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.073 0.000 -1.238 0.007 0.000 1.256 -0.017 0.000 0.000 -0.027 0.014 0.004 0.026 -0.000 0.000 0.007 -1.329 0.000 -0.017 1.331 0.000 0.000 0.014 0.008 0.013 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998403 Edisp (eV): -12.73045 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.93171 1160.93171 1160.93171 Ewald -5444.16098 -8344.72816 -7274.49848 0.00000 0.00000 391.16191 Hartree 5820.75259 3860.84016 4339.34401 0.00001 -0.00000 261.42991 E(xc) -2509.68467 -2514.14865 -2510.75223 0.00015 0.00003 1.24496 Local -8670.11342 -4015.52448 -5355.79950 0.00173 0.00001 -630.28406 n-local -688.56756 -696.82624 -688.29795 -0.01447 -0.00003 -1.98334 augment 157.41488 170.39672 155.83227 -0.00114 -0.00007 -0.54143 Kinetic 10187.40700 10393.18534 10186.26154 0.06346 0.00121 -20.91927 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83789 -14.95858 -13.64410 -0.00000 0.00000 0.37070 ------------------------------------------------------------------------------------- Total 0.14166 -0.83219 -0.62274 0.00000 0.00000 0.47938 in kB 0.15259 -0.89642 -0.67081 0.00000 0.00000 0.51638 external pressure = -0.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.37 direct lattice vectors reciprocal lattice vectors 19.729275559 0.000000000 -0.107562306 0.050711412 -0.062520306 0.004643074 9.864637780 7.997401679 -0.053781153 0.000000000 0.125040612 0.000000000 -0.863525537 0.000000000 9.431380499 0.000578350 0.000000000 0.106081970 length of vectors 19.729568767 12.699307247 9.470829661 0.080634943 0.125040612 0.106083546 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.639E-05 0.482E+02 0.127E+03 -.433E-11 -.487E+02 0.583E+00 0.000E+00 0.497E+00 -.355E-02 0.905E-07 0.115E-02 0.128E+03 -.639E-05 -.482E+02 -.127E+03 0.703E-11 0.487E+02 -.583E+00 0.000E+00 -.497E+00 0.355E-02 -.905E-07 -.115E-02 -.133E+03 0.153E-05 0.586E+02 0.133E+03 0.198E-10 -.587E+02 0.579E+00 0.847E-21 0.135E+00 0.910E-03 -.416E-07 0.788E-03 0.133E+03 -.153E-05 -.586E+02 -.133E+03 -.195E-10 0.587E+02 -.579E+00 -.847E-21 -.135E+00 -.910E-03 0.416E-07 -.788E-03 -.357E+02 -.790E+02 -.635E+02 0.352E+02 0.784E+02 0.640E+02 0.484E+00 0.584E+00 -.462E+00 -.502E-03 -.934E-03 -.569E-03 0.357E+02 -.790E+02 0.635E+02 -.352E+02 0.784E+02 -.640E+02 -.484E+00 0.584E+00 0.462E+00 0.502E-03 -.934E-03 0.569E-03 0.357E+02 0.790E+02 0.635E+02 -.352E+02 -.784E+02 -.640E+02 -.484E+00 -.584E+00 0.462E+00 0.502E-03 0.934E-03 0.569E-03 -.357E+02 0.790E+02 -.635E+02 0.352E+02 -.784E+02 0.640E+02 0.484E+00 -.584E+00 -.462E+00 -.502E-03 0.934E-03 -.569E-03 -.717E-12 0.388E-13 -.218E-11 -.348E-12 0.190E-12 -.101E-13 -.789E-29 0.000E+00 -.126E-28 0.790E-12 0.205E-12 -.290E-12 0.491E-13 0.516E-13 -.389E-14 -.246E-11 -.238E-11 0.245E-11 0.223E-28 0.000E+00 0.000E+00 0.916E-12 0.664E-13 0.568E-12 -.612E-13 -.620E-14 -.202E-13 0.197E-11 -.395E-11 -.559E-11 -.227E-27 0.000E+00 0.000E+00 -.548E-12 -.365E-12 -.148E-11 -.448E-12 -.404E-12 0.185E-11 -.403E-13 0.229E-12 -.490E-14 0.177E-27 0.000E+00 0.000E+00 -.904E-12 -.709E-13 0.488E-12 -.153E+01 0.142E+01 0.200E+01 0.146E+01 -.129E+01 -.237E+01 0.815E-01 -.110E+00 0.379E+00 0.138E-04 0.481E-03 0.407E-03 0.153E+01 0.142E+01 -.200E+01 -.146E+01 -.129E+01 0.237E+01 -.815E-01 -.110E+00 -.379E+00 -.138E-04 0.481E-03 -.407E-03 0.153E+01 -.142E+01 -.200E+01 -.146E+01 0.129E+01 0.237E+01 -.815E-01 0.110E+00 -.379E+00 -.138E-04 -.481E-03 -.407E-03 -.153E+01 -.142E+01 0.200E+01 0.146E+01 0.129E+01 -.237E+01 0.815E-01 0.110E+00 0.379E+00 0.138E-04 -.481E-03 0.407E-03 -.541E+02 0.338E+00 -.354E+01 0.531E+02 -.203E+01 0.423E+01 0.100E+01 0.164E+01 -.701E+00 -.143E-02 0.214E-02 -.347E-03 0.541E+02 0.338E+00 0.354E+01 -.531E+02 -.203E+01 -.423E+01 -.100E+01 0.164E+01 0.701E+00 0.143E-02 0.214E-02 0.347E-03 0.541E+02 -.338E+00 0.354E+01 -.531E+02 0.203E+01 -.423E+01 -.100E+01 -.164E+01 0.701E+00 0.143E-02 -.214E-02 0.347E-03 -.541E+02 -.338E+00 -.354E+01 0.531E+02 0.203E+01 0.423E+01 0.100E+01 -.164E+01 -.701E+00 -.143E-02 -.214E-02 -.347E-03 0.484E+02 0.353E+01 0.112E+02 -.510E+02 -.221E+01 -.112E+02 0.246E+01 -.132E+01 -.255E-01 0.185E-02 0.439E-03 -.249E-03 -.484E+02 0.353E+01 -.112E+02 0.510E+02 -.221E+01 0.112E+02 -.246E+01 -.132E+01 0.255E-01 -.185E-02 0.439E-03 0.249E-03 -.484E+02 -.353E+01 -.112E+02 0.510E+02 0.221E+01 0.112E+02 -.246E+01 0.132E+01 0.255E-01 -.185E-02 -.439E-03 0.249E-03 0.484E+02 -.353E+01 0.112E+02 -.510E+02 0.221E+01 -.112E+02 0.246E+01 0.132E+01 -.255E-01 0.185E-02 -.439E-03 -.249E-03 0.111E+02 -.345E-05 -.536E+02 -.115E+02 0.879E-11 0.539E+02 0.400E+00 0.000E+00 -.235E+00 -.201E-02 -.729E-07 0.662E-03 -.111E+02 0.345E-05 0.536E+02 0.115E+02 -.675E-11 -.539E+02 -.400E+00 0.000E+00 0.235E+00 0.201E-02 0.729E-07 -.662E-03 0.336E+02 0.187E-05 0.732E+02 -.342E+02 -.181E-11 -.738E+02 0.641E+00 0.000E+00 0.546E+00 0.513E-03 -.122E-06 0.305E-02 -.336E+02 -.187E-05 -.732E+02 0.342E+02 0.305E-12 0.738E+02 -.641E+00 0.000E+00 -.546E+00 -.513E-03 0.122E-06 -.305E-02 0.192E+02 -.795E+02 0.295E+02 -.195E+02 0.797E+02 -.298E+02 0.327E+00 -.889E-01 0.277E+00 -.340E-02 0.638E-03 0.314E-03 -.192E+02 -.795E+02 -.295E+02 0.195E+02 0.797E+02 0.298E+02 -.327E+00 -.889E-01 -.277E+00 0.340E-02 0.638E-03 -.314E-03 -.192E+02 0.795E+02 -.295E+02 0.195E+02 -.797E+02 0.298E+02 -.327E+00 0.889E-01 -.277E+00 0.340E-02 -.638E-03 -.314E-03 0.192E+02 0.795E+02 0.295E+02 -.195E+02 -.797E+02 -.298E+02 0.327E+00 0.889E-01 0.277E+00 -.340E-02 -.638E-03 0.314E-03 0.247E+02 -.217E+03 0.964E+02 -.347E+02 0.253E+03 -.116E+03 0.100E+02 -.356E+02 0.195E+02 -.230E-02 0.268E-02 -.295E-02 -.247E+02 -.217E+03 -.964E+02 0.347E+02 0.253E+03 0.116E+03 -.100E+02 -.356E+02 -.195E+02 0.230E-02 0.268E-02 0.295E-02 -.247E+02 0.217E+03 -.964E+02 0.347E+02 -.253E+03 0.116E+03 -.100E+02 0.356E+02 -.195E+02 0.230E-02 -.268E-02 0.295E-02 0.247E+02 0.217E+03 0.964E+02 -.347E+02 -.253E+03 -.116E+03 0.100E+02 0.356E+02 0.195E+02 -.230E-02 -.268E-02 -.295E-02 0.830E+01 0.226E+03 0.111E+03 -.168E+02 -.262E+03 -.133E+03 0.858E+01 0.362E+02 0.218E+02 -.179E-02 -.447E-03 -.824E-03 -.830E+01 0.226E+03 -.111E+03 0.168E+02 -.262E+03 0.133E+03 -.858E+01 0.362E+02 -.218E+02 0.179E-02 -.447E-03 0.824E-03 -.830E+01 -.226E+03 -.111E+03 0.168E+02 0.262E+03 0.133E+03 -.858E+01 -.362E+02 -.218E+02 0.179E-02 0.447E-03 0.824E-03 0.830E+01 -.226E+03 0.111E+03 -.168E+02 0.262E+03 -.133E+03 0.858E+01 -.362E+02 0.218E+02 -.179E-02 0.447E-03 -.824E-03 0.356E+02 0.442E+01 -.232E+03 -.499E+02 -.528E+01 0.274E+03 0.144E+02 0.840E+00 -.414E+02 -.389E-02 -.355E-03 0.847E-03 -.356E+02 0.442E+01 0.232E+03 0.499E+02 -.528E+01 -.274E+03 -.144E+02 0.840E+00 0.414E+02 0.389E-02 -.355E-03 -.847E-03 -.356E+02 -.442E+01 0.232E+03 0.499E+02 0.528E+01 -.274E+03 -.144E+02 -.840E+00 0.414E+02 0.389E-02 0.355E-03 -.847E-03 0.356E+02 -.442E+01 -.232E+03 -.499E+02 0.528E+01 0.274E+03 0.144E+02 -.840E+00 -.414E+02 -.389E-02 0.355E-03 0.847E-03 -.107E+02 -.201E+03 0.106E+03 0.210E+01 0.236E+03 -.124E+03 0.859E+01 -.340E+02 0.177E+02 -.149E-02 0.652E-03 0.246E-02 0.107E+02 -.201E+03 -.106E+03 -.210E+01 0.236E+03 0.124E+03 -.859E+01 -.340E+02 -.177E+02 0.149E-02 0.652E-03 -.246E-02 0.107E+02 0.201E+03 -.106E+03 -.210E+01 -.236E+03 0.124E+03 -.859E+01 0.340E+02 -.177E+02 0.149E-02 -.652E-03 -.246E-02 -.107E+02 0.201E+03 0.106E+03 0.210E+01 -.236E+03 -.124E+03 0.859E+01 0.340E+02 0.177E+02 -.149E-02 -.652E-03 0.246E-02 0.134E+02 0.195E+03 0.106E+03 -.240E+02 -.228E+03 -.124E+03 0.107E+02 0.323E+02 0.174E+02 -.243E-02 -.338E-02 -.236E-02 -.134E+02 0.195E+03 -.106E+03 0.240E+02 -.228E+03 0.124E+03 -.107E+02 0.323E+02 -.174E+02 0.243E-02 -.338E-02 0.236E-02 -.134E+02 -.195E+03 -.106E+03 0.240E+02 0.228E+03 0.124E+03 -.107E+02 -.323E+02 -.174E+02 0.243E-02 0.338E-02 0.236E-02 0.134E+02 -.195E+03 0.106E+03 -.240E+02 0.228E+03 -.124E+03 0.107E+02 -.323E+02 0.174E+02 -.243E-02 0.338E-02 -.236E-02 0.278E+02 -.169E+01 -.221E+03 -.403E+02 0.256E+01 0.260E+03 0.125E+02 -.872E+00 -.391E+02 -.170E-02 0.149E-02 0.397E-02 -.278E+02 -.169E+01 0.221E+03 0.403E+02 0.256E+01 -.260E+03 -.125E+02 -.872E+00 0.391E+02 0.170E-02 0.149E-02 -.397E-02 -.278E+02 0.169E+01 0.221E+03 0.403E+02 -.256E+01 -.260E+03 -.125E+02 0.872E+00 0.391E+02 0.170E-02 -.149E-02 -.397E-02 0.278E+02 0.169E+01 -.221E+03 -.403E+02 -.256E+01 0.260E+03 0.125E+02 0.872E+00 -.391E+02 -.170E-02 -.149E-02 0.397E-02 -.246E+03 -.497E+02 -.110E+02 0.287E+03 0.563E+02 0.149E+02 -.404E+02 -.663E+01 -.385E+01 -.269E-03 0.107E-02 -.181E-03 0.246E+03 -.497E+02 0.110E+02 -.287E+03 0.563E+02 -.149E+02 0.404E+02 -.663E+01 0.385E+01 0.268E-03 0.107E-02 0.181E-03 0.246E+03 0.497E+02 0.110E+02 -.287E+03 -.563E+02 -.149E+02 0.404E+02 0.663E+01 0.385E+01 0.269E-03 -.107E-02 0.181E-03 -.246E+03 0.497E+02 -.110E+02 0.287E+03 -.563E+02 0.149E+02 -.404E+02 0.663E+01 -.385E+01 -.268E-03 -.107E-02 -.181E-03 -.273E+03 0.195E+02 -.130E+01 0.320E+03 -.210E+02 0.196E+01 -.471E+02 0.149E+01 -.673E+00 0.490E-02 -.885E-03 0.169E-02 0.273E+03 0.195E+02 0.130E+01 -.320E+03 -.210E+02 -.196E+01 0.471E+02 0.149E+01 0.673E+00 -.490E-02 -.886E-03 -.169E-02 0.273E+03 -.195E+02 0.130E+01 -.320E+03 0.210E+02 -.196E+01 0.471E+02 -.149E+01 0.673E+00 -.490E-02 0.885E-03 -.169E-02 -.273E+03 -.195E+02 -.130E+01 0.320E+03 0.210E+02 0.196E+01 -.471E+02 -.149E+01 -.673E+00 0.490E-02 0.886E-03 0.169E-02 -.753E+01 -.278E-05 -.117E+03 -.744E+01 0.267E-12 0.850E+02 0.150E+02 -.271E-19 0.320E+02 -.126E-02 -.757E-07 0.756E-03 0.753E+01 0.278E-05 0.117E+03 0.744E+01 -.143E-11 -.850E+02 -.150E+02 0.271E-19 -.320E+02 0.126E-02 0.757E-07 -.756E-03 -.129E+01 0.778E-05 -.103E+03 -.208E+01 0.466E-11 0.703E+02 0.335E+01 0.000E+00 0.332E+02 -.632E-03 -.411E-07 -.853E-03 0.129E+01 -.778E-05 0.103E+03 0.208E+01 -.398E-11 -.703E+02 -.335E+01 0.000E+00 -.332E+02 0.632E-03 0.411E-07 0.853E-03 0.220E+02 0.525E+02 0.733E+00 -.280E+02 -.200E+02 -.991E+01 0.601E+01 -.326E+02 0.921E+01 0.400E-02 0.266E-02 0.253E-02 -.220E+02 0.525E+02 -.733E+00 0.280E+02 -.200E+02 0.991E+01 -.601E+01 -.326E+02 -.921E+01 -.400E-02 0.266E-02 -.253E-02 -.220E+02 -.525E+02 -.733E+00 0.280E+02 0.200E+02 0.991E+01 -.601E+01 0.326E+02 -.921E+01 -.400E-02 -.266E-02 -.253E-02 0.220E+02 -.525E+02 0.733E+00 -.280E+02 0.200E+02 -.991E+01 0.601E+01 0.326E+02 0.921E+01 0.400E-02 -.266E-02 0.253E-02 0.198E+02 -.109E+03 0.142E+03 -.566E+02 0.104E+03 -.158E+03 0.368E+02 0.547E+01 0.159E+02 -.146E-02 0.240E-02 0.815E-02 -.198E+02 -.109E+03 -.142E+03 0.566E+02 0.104E+03 0.158E+03 -.368E+02 0.547E+01 -.159E+02 0.146E-02 0.240E-02 -.815E-02 -.198E+02 0.109E+03 -.142E+03 0.566E+02 -.104E+03 0.158E+03 -.368E+02 -.547E+01 -.159E+02 0.146E-02 -.240E-02 -.815E-02 0.198E+02 0.109E+03 0.142E+03 -.566E+02 -.104E+03 -.158E+03 0.368E+02 -.547E+01 0.159E+02 -.146E-02 -.240E-02 0.815E-02 0.251E+02 0.110E+03 0.949E+02 -.626E+02 -.990E+02 -.955E+02 0.374E+02 -.111E+02 0.549E+00 -.156E-02 0.241E-02 -.240E-02 -.251E+02 0.110E+03 -.949E+02 0.626E+02 -.990E+02 0.955E+02 -.374E+02 -.111E+02 -.549E+00 0.156E-02 0.241E-02 0.240E-02 -.251E+02 -.110E+03 -.949E+02 0.626E+02 0.990E+02 0.955E+02 -.374E+02 0.111E+02 -.549E+00 0.156E-02 -.241E-02 0.240E-02 0.251E+02 -.110E+03 0.949E+02 -.626E+02 0.990E+02 -.955E+02 0.374E+02 0.111E+02 0.549E+00 -.156E-02 -.241E-02 -.240E-02 -.187E+02 0.343E+02 -.289E+02 0.401E+02 -.125E+02 0.418E+02 -.214E+02 -.218E+02 -.130E+02 -.219E-02 0.118E-02 0.161E-02 0.187E+02 0.343E+02 0.289E+02 -.401E+02 -.125E+02 -.418E+02 0.214E+02 -.218E+02 0.130E+02 0.219E-02 0.118E-02 -.161E-02 0.187E+02 -.343E+02 0.289E+02 -.401E+02 0.125E+02 -.418E+02 0.214E+02 0.218E+02 0.130E+02 0.219E-02 -.118E-02 -.161E-02 -.187E+02 -.343E+02 -.289E+02 0.401E+02 0.125E+02 0.418E+02 -.214E+02 0.218E+02 -.130E+02 -.219E-02 -.118E-02 0.161E-02 0.341E+02 -.134E-05 -.493E+02 -.622E+02 -.276E-11 0.265E+02 0.281E+02 -.271E-19 0.228E+02 0.181E-02 0.128E-06 -.225E-02 -.341E+02 0.134E-05 0.493E+02 0.622E+02 0.429E-11 -.265E+02 -.281E+02 0.271E-19 -.228E+02 -.181E-02 -.128E-06 0.225E-02 -.730E+02 -.886E-05 -.340E+02 0.810E+02 -.220E-12 0.353E+02 -.791E+01 0.000E+00 -.122E+01 -.259E-03 -.150E-07 0.517E-04 0.730E+02 0.886E-05 0.340E+02 -.810E+02 -.156E-12 -.353E+02 0.791E+01 0.000E+00 0.122E+01 0.259E-03 0.150E-07 -.517E-04 0.301E+02 -.513E-06 -.926E+02 -.339E+02 -.176E-12 0.100E+03 0.384E+01 0.000E+00 -.754E+01 0.410E-04 -.187E-07 -.959E-04 -.301E+02 0.513E-06 0.926E+02 0.339E+02 0.783E-14 -.100E+03 -.384E+01 0.000E+00 0.754E+01 -.410E-04 0.187E-07 0.959E-04 -.524E+02 0.586E-06 -.394E+02 0.591E+02 0.468E-12 0.424E+02 -.669E+01 0.000E+00 -.300E+01 -.460E-03 -.343E-08 -.420E-03 0.524E+02 -.586E-06 0.394E+02 -.591E+02 -.316E-12 -.424E+02 0.669E+01 0.000E+00 0.300E+01 0.460E-03 0.343E-08 0.420E-03 0.495E+02 0.298E-05 -.873E+02 -.548E+02 0.320E-12 0.939E+02 0.532E+01 0.000E+00 -.654E+01 -.181E-03 -.628E-08 -.226E-03 -.495E+02 -.298E-05 0.873E+02 0.548E+02 -.270E-12 -.939E+02 -.532E+01 0.000E+00 0.654E+01 0.181E-03 0.628E-08 0.226E-03 -.358E+02 0.276E+02 -.483E+02 0.401E+02 -.296E+02 0.534E+02 -.435E+01 0.195E+01 -.515E+01 0.913E-04 0.166E-03 -.258E-03 0.358E+02 0.276E+02 0.483E+02 -.401E+02 -.296E+02 -.534E+02 0.435E+01 0.195E+01 0.515E+01 -.913E-04 0.166E-03 0.258E-03 0.358E+02 -.276E+02 0.483E+02 -.401E+02 0.296E+02 -.534E+02 0.435E+01 -.195E+01 0.515E+01 -.913E-04 -.166E-03 0.258E-03 -.358E+02 -.276E+02 -.483E+02 0.401E+02 0.296E+02 0.534E+02 -.435E+01 -.195E+01 -.515E+01 0.913E-04 -.166E-03 -.258E-03 0.383E+02 0.660E+02 0.217E+02 -.423E+02 -.722E+02 -.238E+02 0.395E+01 0.617E+01 0.208E+01 0.437E-04 -.117E-05 0.161E-04 -.383E+02 0.660E+02 -.217E+02 0.423E+02 -.722E+02 0.238E+02 -.395E+01 0.617E+01 -.208E+01 -.438E-04 -.104E-05 -.161E-04 -.383E+02 -.660E+02 -.217E+02 0.423E+02 0.722E+02 0.238E+02 -.395E+01 -.617E+01 -.208E+01 -.437E-04 0.117E-05 -.161E-04 0.383E+02 -.660E+02 0.217E+02 -.423E+02 0.722E+02 -.238E+02 0.395E+01 -.617E+01 0.208E+01 0.438E-04 0.104E-05 0.161E-04 -.613E+02 -.170E+02 0.487E+02 0.682E+02 0.164E+02 -.527E+02 -.682E+01 0.645E+00 0.404E+01 0.486E-04 0.156E-03 0.187E-03 0.613E+02 -.170E+02 -.487E+02 -.682E+02 0.164E+02 0.527E+02 0.682E+01 0.645E+00 -.404E+01 -.486E-04 0.156E-03 -.187E-03 0.613E+02 0.170E+02 -.487E+02 -.682E+02 -.164E+02 0.527E+02 0.682E+01 -.645E+00 -.404E+01 -.486E-04 -.156E-03 -.187E-03 -.613E+02 0.170E+02 0.487E+02 0.682E+02 -.164E+02 -.527E+02 -.682E+01 -.645E+00 0.404E+01 0.486E-04 -.156E-03 0.187E-03 -.241E+02 -.460E+02 -.243E+02 0.260E+02 0.495E+02 0.311E+02 -.181E+01 -.357E+01 -.679E+01 -.266E-03 0.174E-03 0.280E-03 0.241E+02 -.460E+02 0.243E+02 -.260E+02 0.495E+02 -.311E+02 0.181E+01 -.357E+01 0.679E+01 0.266E-03 0.174E-03 -.280E-03 0.241E+02 0.460E+02 0.243E+02 -.260E+02 -.495E+02 -.311E+02 0.181E+01 0.357E+01 0.679E+01 0.266E-03 -.174E-03 -.280E-03 -.241E+02 0.460E+02 -.243E+02 0.260E+02 -.495E+02 0.311E+02 -.181E+01 0.357E+01 -.679E+01 -.266E-03 -.174E-03 0.280E-03 -.497E+02 0.230E+02 0.644E+02 0.550E+02 -.226E+02 -.710E+02 -.525E+01 -.362E+00 0.653E+01 -.395E-03 0.289E-03 0.119E-04 0.497E+02 0.230E+02 -.644E+02 -.550E+02 -.226E+02 0.710E+02 0.525E+01 -.362E+00 -.653E+01 0.395E-03 0.289E-03 -.119E-04 0.497E+02 -.230E+02 -.644E+02 -.550E+02 0.226E+02 0.710E+02 0.525E+01 0.362E+00 -.653E+01 0.395E-03 -.289E-03 -.119E-04 -.497E+02 -.230E+02 0.644E+02 0.550E+02 0.226E+02 -.710E+02 -.525E+01 0.362E+00 0.653E+01 -.395E-03 -.289E-03 0.119E-04 -.348E+02 0.545E+02 -.235E+02 0.380E+02 -.590E+02 0.294E+02 -.323E+01 0.449E+01 -.592E+01 -.273E-03 0.142E-03 -.119E-03 0.348E+02 0.545E+02 0.235E+02 -.380E+02 -.590E+02 -.294E+02 0.323E+01 0.449E+01 0.592E+01 0.273E-03 0.142E-03 0.119E-03 0.348E+02 -.545E+02 0.235E+02 -.380E+02 0.590E+02 -.294E+02 0.323E+01 -.449E+01 0.592E+01 0.273E-03 -.142E-03 0.119E-03 -.348E+02 -.545E+02 -.235E+02 0.380E+02 0.590E+02 0.294E+02 -.323E+01 -.449E+01 -.592E+01 -.273E-03 -.142E-03 -.119E-03 -.236E+01 0.801E+02 -.274E+01 0.300E+01 -.878E+02 0.212E+01 -.683E+00 0.764E+01 0.621E+00 -.795E-04 0.846E-04 0.903E-04 0.236E+01 0.801E+02 0.274E+01 -.300E+01 -.878E+02 -.212E+01 0.683E+00 0.764E+01 -.621E+00 0.795E-04 0.846E-04 -.903E-04 0.236E+01 -.801E+02 0.274E+01 -.300E+01 0.878E+02 -.212E+01 0.683E+00 -.764E+01 -.621E+00 0.795E-04 -.846E-04 -.903E-04 -.236E+01 -.801E+02 -.274E+01 0.300E+01 0.878E+02 0.212E+01 -.683E+00 -.764E+01 0.621E+00 -.795E-04 -.846E-04 0.903E-04 0.451E+02 -.114E+02 0.212E+02 -.519E+02 0.132E+02 -.250E+02 0.672E+01 -.184E+01 0.379E+01 -.278E-03 0.173E-03 0.166E-03 -.451E+02 -.114E+02 -.212E+02 0.519E+02 0.132E+02 0.250E+02 -.672E+01 -.184E+01 -.379E+01 0.278E-03 0.173E-03 -.166E-03 -.451E+02 0.114E+02 -.212E+02 0.519E+02 -.132E+02 0.250E+02 -.672E+01 0.184E+01 -.379E+01 0.278E-03 -.173E-03 -.166E-03 0.451E+02 0.114E+02 0.212E+02 -.519E+02 -.132E+02 -.250E+02 0.672E+01 0.184E+01 0.379E+01 -.278E-03 -.173E-03 0.166E-03 -.593E+02 -.233E-05 0.158E+02 0.664E+02 -.104E-11 -.183E+02 -.706E+01 0.000E+00 0.244E+01 -.424E-03 0.287E-07 -.114E-03 0.593E+02 0.233E-05 -.158E+02 -.664E+02 0.150E-11 0.183E+02 0.706E+01 0.000E+00 -.244E+01 0.424E-03 -.287E-07 0.114E-03 0.134E+02 -.354E-06 -.791E+02 -.138E+02 -.400E-12 0.873E+02 0.432E+00 0.000E+00 -.811E+01 -.221E-03 -.818E-08 0.944E-04 -.134E+02 0.354E-06 0.791E+02 0.138E+02 0.514E-12 -.873E+02 -.432E+00 0.000E+00 0.811E+01 0.221E-03 0.818E-08 -.944E-04 ----------------------------------------------------------------------------------------------- 0.618E-10 -.497E-10 -.473E-09 0.155E-12 0.216E-12 -.327E-12 0.355E-14 -.109E-13 0.355E-14 -.435E-11 0.112E-10 0.275E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37729 0.00000 3.90690 -0.000859 0.000000 -0.005687 5.48846 0.00000 5.41692 0.000859 0.000000 0.005687 2.97060 0.00000 8.71928 -0.002054 0.000000 0.017721 15.89515 0.00000 0.60454 0.002054 0.000000 -0.017721 22.84587 4.96012 7.82147 0.006523 0.005418 -0.005958 15.74915 4.96012 1.39479 -0.006523 0.005418 0.005958 5.88452 3.03729 1.44857 -0.006523 -0.005418 0.005958 12.98123 3.03729 7.87525 0.006523 -0.005418 -0.005958 9.43288 0.00000 4.66191 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50056 3.99870 4.68880 0.000000 0.000000 0.000000 14.36519 3.99870 4.63502 0.000000 0.000000 0.000000 19.54046 4.00629 2.21375 0.008307 -0.004191 0.018960 19.05456 4.00629 7.00251 -0.008307 -0.004191 -0.018960 9.18992 3.99112 7.05629 -0.008307 0.004191 -0.018960 9.67583 3.99112 2.26753 0.008307 0.004191 0.018960 21.18879 5.28412 4.74796 -0.015715 -0.055721 0.013320 17.40623 5.28412 4.46830 0.015715 -0.055721 -0.013320 7.54159 2.71328 4.52208 0.015715 0.055721 -0.013320 11.32416 2.71328 4.80174 -0.015715 0.055721 0.013320 16.93863 2.72979 9.22763 -0.084240 -0.006704 0.005469 21.65640 2.72979 -0.01138 0.084240 -0.006704 -0.005469 11.79176 5.26762 0.04241 0.084240 0.006704 -0.005469 7.07399 5.26762 9.28141 -0.084240 0.006704 0.005469 3.88582 0.00000 2.51216 0.006235 0.000000 -0.001680 14.97993 0.00000 6.81166 -0.006235 0.000000 0.001680 2.23193 0.00000 5.66404 0.002216 0.000000 0.005099 16.63382 0.00000 3.65978 -0.002216 0.000000 -0.005099 23.23695 6.19812 1.18370 -0.006598 0.011724 -0.010539 15.35807 6.19812 8.03256 0.006598 0.011724 0.010539 5.49343 1.79928 8.08634 0.006598 -0.011724 0.010539 13.37232 1.79928 1.23748 -0.006598 -0.011724 -0.010539 20.32579 3.85935 8.57206 -0.020273 -0.020196 0.015158 18.26923 3.85935 0.64419 0.020273 -0.020196 -0.015158 8.40459 4.13805 0.69797 0.020273 0.020196 -0.015158 10.46116 4.13805 8.62584 -0.020273 0.020196 0.015158 20.78007 4.15673 3.87741 0.017718 0.029643 0.045030 17.81496 4.15673 5.33884 -0.017718 0.029643 -0.045030 7.95032 3.84067 5.39263 -0.017718 -0.029643 -0.045030 10.91543 3.84067 3.93119 0.017718 -0.029643 0.045030 20.60802 5.12223 6.09465 0.010666 -0.004281 -0.039453 17.98701 5.12223 3.12160 -0.010666 -0.004281 0.039453 8.12237 2.87517 3.17538 -0.010666 0.004281 0.039453 10.74338 2.87517 6.14843 0.010666 0.004281 -0.039453 20.74386 6.58057 4.13211 -0.019749 0.024784 -0.000328 17.85117 6.58057 5.08414 0.019749 0.024784 0.000328 7.98653 1.41683 5.13792 0.019749 -0.024784 0.000328 10.87922 1.41683 4.18589 -0.019749 -0.024784 -0.000328 20.27614 1.43903 8.83170 -0.008949 0.039990 0.027129 18.31888 1.43903 0.38456 0.008949 0.039990 -0.027129 8.45424 6.55837 0.43834 0.008949 -0.039990 -0.027129 10.41151 6.55837 8.88548 -0.008949 -0.039990 0.027129 21.12436 2.91778 1.37080 -0.004100 -0.007443 -0.027073 17.47066 2.91778 7.84545 0.004100 -0.007443 0.027073 7.60602 5.07962 7.89924 0.004100 0.007443 0.027073 11.25973 5.07962 1.42458 -0.004100 0.007443 -0.027073 22.67493 5.35996 4.85068 0.001921 -0.015247 0.005449 15.92010 5.35996 4.36557 -0.001921 -0.015247 -0.005449 6.05546 2.63744 4.41935 -0.001921 0.015247 -0.005449 12.81029 2.63744 4.90447 0.001921 0.015247 0.005449 3.39792 2.67996 0.10720 -0.048020 -0.008439 0.016716 15.46783 2.67996 9.21661 0.048020 -0.008439 -0.016716 25.33247 5.31744 9.16283 0.048020 0.008439 -0.016716 13.26256 5.31744 0.05342 -0.048020 0.008439 0.016716 0.72325 0.00000 1.95361 -0.036356 0.000000 -0.073776 18.14250 0.00000 7.37021 0.036356 0.000000 0.073776 9.96294 0.00000 6.62103 -0.024344 0.000000 -0.012319 8.90281 0.00000 2.70279 0.024344 0.000000 0.012319 3.56801 2.75467 6.06596 0.011250 0.004188 -0.001980 15.29774 2.75467 3.25786 -0.011250 0.004188 0.001980 25.16238 5.24273 3.20408 -0.011250 -0.004188 0.001980 13.43264 5.24273 6.01218 0.011250 -0.004188 -0.001980 20.24383 5.81386 1.50019 -0.003426 -0.026994 -0.045295 18.35120 5.81386 7.71607 0.003426 -0.026994 0.045295 8.48656 2.18355 7.76985 0.003426 0.026994 0.045295 10.37919 2.18355 1.55397 -0.003426 0.026994 -0.045295 19.73227 2.23767 6.15434 -0.006048 0.020216 -0.005689 18.86276 2.23767 3.06191 0.006048 0.020216 0.005689 8.99812 5.75973 3.11569 0.006048 -0.020216 0.005689 9.86763 5.75973 6.20812 -0.006048 -0.020216 -0.005689 3.60312 2.99073 3.15361 0.014742 -0.014791 0.012861 15.26263 2.99073 6.17020 -0.014742 -0.014791 -0.012861 25.12726 5.00668 6.11642 -0.014742 0.014791 -0.012861 13.46776 5.00668 3.09983 0.014742 0.014791 0.012861 12.20751 0.00000 7.93003 -0.028701 0.000000 0.002647 6.65824 0.00000 1.39378 0.028701 0.000000 -0.002647 1.69238 0.00000 2.11971 0.008869 0.000000 0.057221 17.17337 0.00000 7.20411 -0.008869 0.000000 -0.057221 0.29328 0.00000 2.82516 0.014860 0.000000 0.002162 18.57247 0.00000 6.49866 -0.014860 0.000000 -0.002162 10.86883 0.00000 7.04271 0.043583 0.000000 -0.023961 7.99692 0.00000 2.28111 -0.043583 0.000000 0.023961 9.35350 0.00000 7.37749 -0.011560 0.000000 0.001824 9.51225 0.00000 1.94633 0.011560 0.000000 -0.001824 4.18767 2.45280 6.79964 0.019030 -0.006305 -0.019264 14.67808 2.45280 2.52418 -0.019030 -0.006305 0.019264 24.54272 5.54460 2.47039 -0.019030 0.006305 0.019264 14.05230 5.54460 6.74586 0.019030 0.006305 -0.019264 3.06674 1.93878 5.80409 -0.002909 0.002221 0.012956 15.79901 1.93878 3.51973 0.002909 0.002221 -0.012956 25.66364 6.05863 3.46595 0.002909 -0.002221 -0.012956 12.93138 6.05863 5.75031 -0.002909 -0.002221 0.012956 21.10162 5.73653 1.01935 0.012775 0.018788 0.018298 17.49340 5.73653 8.19691 -0.012775 0.018788 -0.018298 7.62877 2.26087 8.25069 -0.012775 -0.018788 -0.018298 11.23698 2.26087 1.07313 0.012775 -0.018788 0.018298 20.49267 6.25708 2.34723 0.005031 0.028508 0.030918 18.10236 6.25708 6.86903 -0.005031 0.028508 -0.030918 8.23772 1.74032 6.92281 -0.005031 -0.028508 -0.030918 10.62803 1.74032 2.40101 0.005031 -0.028508 0.030918 20.36190 2.27348 5.41043 -0.004472 0.003803 -0.041002 18.23312 2.27348 3.80583 0.004472 0.003803 0.041002 8.36848 5.72392 3.85961 0.004472 -0.003803 0.041002 10.49727 5.72392 5.46421 -0.004472 -0.003803 -0.041002 20.14740 1.69330 6.86032 0.002493 -0.007855 0.005944 18.44763 1.69330 2.35594 -0.002493 -0.007855 -0.005944 8.58299 6.30410 2.40972 -0.002493 0.007855 -0.005944 10.28276 6.30410 6.91410 0.002493 0.007855 0.005944 3.68304 2.00738 3.06764 -0.012051 0.020462 0.006951 15.18271 2.00738 6.25617 0.012051 0.020462 -0.006951 25.04734 5.99002 6.20239 0.012051 -0.020462 -0.006951 13.54768 5.99002 3.01386 -0.012051 -0.020462 0.006951 22.49340 3.20684 2.57149 -0.015346 -0.015536 0.002877 16.10162 3.20684 6.64477 0.015346 -0.015536 -0.002877 6.23698 4.79056 6.69855 0.015346 0.015536 -0.002877 12.62877 4.79056 2.62527 -0.015346 0.015536 0.002877 13.15486 0.00000 7.63381 0.033303 0.000000 -0.008010 5.71089 0.00000 1.69001 -0.033303 0.000000 0.008010 12.18185 0.00000 8.91137 0.022462 0.000000 -0.003834 6.68390 0.00000 0.41245 -0.022462 0.000000 0.003834 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1909905730 eV energy without entropy= -689.1909905730 energy(sigma->0) = -689.19099057 d Force = 0.7441739E-03[ 0.475E-04, 0.144E-02] d Energy = 0.7146425E-03 0.295E-04 d Force = 0.1566079E+01[ 0.156E+01, 0.157E+01] d Ewald = 0.1842474E+01-0.276E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.9867537E-03 (-0.2847855E-01) number of electron 559.9999898 magnetization augmentation part 35.0985906 magnetization free energy = -0.676459547551E+03 energy without entropy= -0.676459547551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4799504E-03 (-0.6735747E-03) number of electron 559.9999898 magnetization augmentation part 35.1039849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9939 0.9939 free energy = -0.676460027501E+03 energy without entropy= -0.676460027501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4031406E-04 (-0.1589525E-04) number of electron 559.9999898 magnetization augmentation part 35.1051540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3376 1.1181 1.5570 free energy = -0.676459987187E+03 energy without entropy= -0.676459987187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.5881695E-05 (-0.6558421E-05) number of electron 559.9999898 magnetization augmentation part 35.1051540 magnetization free energy = -0.676459981305E+03 energy without entropy= -0.676459981305E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2365 2 -35.2365 3 -34.9140 4 -34.9140 5 -34.8125 6 -34.8125 7 -34.8125 8 -34.8125 9 -38.8892 10 -38.9706 11 -38.8343 12 -38.8343 13 -38.8322 14 -38.8322 15 -38.8322 16 -38.8322 17 -95.0087 18 -95.0087 19 -95.0087 20 -95.0087 21 -94.7106 22 -94.7106 23 -94.7106 24 -94.7106 25 -93.7437 26 -93.7437 27 -93.1993 28 -93.1993 29 -93.0666 30 -93.0666 31 -93.0666 32 -93.0666 33 -74.2975 34 -74.2975 35 -74.2975 36 -74.2975 37 -74.5270 38 -74.5270 39 -74.5270 40 -74.5270 41 -74.4861 42 -74.4861 43 -74.4861 44 -74.4861 45 -74.6874 46 -74.6874 47 -74.6874 48 -74.6874 49 -74.4409 50 -74.4409 51 -74.4409 52 -74.4409 53 -74.3759 54 -74.3759 55 -74.3759 56 -74.3759 57 -74.5912 58 -74.5912 59 -74.5912 60 -74.5912 61 -74.0355 62 -74.0355 63 -74.0355 64 -74.0355 65 -75.0098 66 -75.0098 67 -74.6557 68 -74.6557 69 -74.9185 70 -74.9185 71 -74.9185 72 -74.9185 73 -74.7436 74 -74.7436 75 -74.7436 76 -74.7436 77 -75.2138 78 -75.2138 79 -75.2138 80 -75.2138 81 -74.9454 82 -74.9454 83 -74.9454 84 -74.9454 85 -74.9197 86 -74.9197 87 -38.5153 88 -38.5153 89 -38.9129 90 -38.9129 91 -37.8019 92 -37.8019 93 -38.7497 94 -38.7497 95 -38.0573 96 -38.0573 97 -38.0573 98 -38.0573 99 -38.3817 100 -38.3818 101 -38.3817 102 -38.3818 103 -38.1813 104 -38.1813 105 -38.1813 106 -38.1813 107 -38.3450 108 -38.3450 109 -38.3450 110 -38.3450 111 -38.9192 112 -38.9191 113 -38.9192 114 -38.9191 115 -38.7014 116 -38.7014 117 -38.7014 118 -38.7014 119 -38.4323 120 -38.4323 121 -38.4323 122 -38.4323 123 -38.2516 124 -38.2516 125 -38.2516 126 -38.2516 127 -38.4178 128 -38.4178 129 -38.5590 130 -38.5590 E-fermi : -0.0366 XC(G=0): -8.6727 alpha+bet : -7.9222 Fermi energy: -0.0365565471 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9616 2.00000 2 -27.9616 2.00000 3 -27.6561 2.00000 4 -27.6561 2.00000 5 -27.5503 2.00000 6 -27.5502 2.00000 7 -27.5439 2.00000 8 -27.5438 2.00000 9 -23.4586 2.00000 10 -23.4491 2.00000 11 -23.3907 2.00000 12 -23.3875 2.00000 13 -23.1303 2.00000 14 -23.1247 2.00000 15 -23.0696 2.00000 16 -23.0647 2.00000 17 -19.9732 2.00000 18 -19.9364 2.00000 19 -19.9215 2.00000 20 -19.8808 2.00000 21 -19.7760 2.00000 22 -19.7538 2.00000 23 -19.7288 2.00000 24 -19.7274 2.00000 25 -19.6731 2.00000 26 -19.6485 2.00000 27 -19.6333 2.00000 28 -19.6325 2.00000 29 -19.5671 2.00000 30 -19.5624 2.00000 31 -19.5525 2.00000 32 -19.5463 2.00000 33 -19.5319 2.00000 34 -19.5262 2.00000 35 -19.4842 2.00000 36 -19.4762 2.00000 37 -19.3027 2.00000 38 -19.2654 2.00000 39 -19.2182 2.00000 40 -19.2164 2.00000 41 -19.2069 2.00000 42 -19.1935 2.00000 43 -19.1819 2.00000 44 -19.1792 2.00000 45 -19.1736 2.00000 46 -19.1645 2.00000 47 -19.1165 2.00000 48 -19.0923 2.00000 49 -19.0923 2.00000 50 -19.0504 2.00000 51 -18.9813 2.00000 52 -18.9441 2.00000 53 -18.9415 2.00000 54 -18.9344 2.00000 55 -18.8958 2.00000 56 -18.8796 2.00000 57 -18.8796 2.00000 58 -18.8752 2.00000 59 -18.8302 2.00000 60 -18.8093 2.00000 61 -18.7730 2.00000 62 -18.7498 2.00000 63 -13.4151 2.00000 64 -13.4136 2.00000 65 -12.8426 2.00000 66 -12.8361 2.00000 67 -12.7915 2.00000 68 -12.7879 2.00000 69 -12.7042 2.00000 70 -12.7015 2.00000 71 -11.4762 2.00000 72 -11.4761 2.00000 73 -11.4681 2.00000 74 -11.4657 2.00000 75 -11.4367 2.00000 76 -11.4366 2.00000 77 -11.1923 2.00000 78 -11.1880 2.00000 79 -11.1680 2.00000 80 -11.1630 2.00000 81 -11.1586 2.00000 82 -11.1567 2.00000 83 -11.1324 2.00000 84 -11.1258 2.00000 85 -11.1020 2.00000 86 -11.0972 2.00000 87 -11.0700 2.00000 88 -11.0664 2.00000 89 -11.0486 2.00000 90 -11.0434 2.00000 91 -11.0414 2.00000 92 -11.0411 2.00000 93 -11.0299 2.00000 94 -11.0276 2.00000 95 -9.4755 2.00000 96 -9.3004 2.00000 97 -9.2730 2.00000 98 -9.0970 2.00000 99 -9.0863 2.00000 100 -8.8425 2.00000 101 -8.8378 2.00000 102 -8.6871 2.00000 103 -8.0376 2.00000 104 -7.8668 2.00000 105 -7.8473 2.00000 106 -7.7039 2.00000 107 -7.6975 2.00000 108 -7.6686 2.00000 109 -7.6360 2.00000 110 -7.6046 2.00000 111 -7.5853 2.00000 112 -7.5054 2.00000 113 -7.4849 2.00000 114 -7.4422 2.00000 115 -7.4340 2.00000 116 -7.4318 2.00000 117 -7.3928 2.00000 118 -7.3385 2.00000 119 -7.3101 2.00000 120 -7.2828 2.00000 121 -7.2820 2.00000 122 -7.2167 2.00000 123 -7.1851 2.00000 124 -7.0702 2.00000 125 -7.0247 2.00000 126 -6.9831 2.00000 127 -6.9745 2.00000 128 -6.8651 2.00000 129 -6.7882 2.00000 130 -6.7577 2.00000 131 -6.6557 2.00000 132 -6.6531 2.00000 133 -6.6381 2.00000 134 -6.5957 2.00000 135 -6.5719 2.00000 136 -6.5158 2.00000 137 -6.3843 2.00000 138 -6.3682 2.00000 139 -6.3607 2.00000 140 -6.2472 2.00000 141 -6.2278 2.00000 142 -6.2150 2.00000 143 -6.0987 2.00000 144 -6.0887 2.00000 145 -5.9541 2.00000 146 -5.9526 2.00000 147 -5.7598 2.00000 148 -5.7170 2.00000 149 -5.3370 2.00000 150 -5.2979 2.00000 151 -5.1585 2.00000 152 -5.1328 2.00000 153 -4.9344 2.00000 154 -4.8533 2.00000 155 -4.8475 2.00000 156 -4.8350 2.00000 157 -4.7629 2.00000 158 -4.6638 2.00000 159 -4.5897 2.00000 160 -4.5726 2.00000 161 -4.5588 2.00000 162 -4.4833 2.00000 163 -4.4414 2.00000 164 -4.4017 2.00000 165 -4.3372 2.00000 166 -4.2981 2.00000 167 -4.1432 2.00000 168 -4.1312 2.00000 169 -3.8128 2.00000 170 -3.7564 2.00000 171 -3.7422 2.00000 172 -3.6929 2.00000 173 -3.6473 2.00000 174 -3.6047 2.00000 175 -3.5399 2.00000 176 -3.5072 2.00000 177 -3.4730 2.00000 178 -3.4602 2.00000 179 -3.4197 2.00000 180 -3.3616 2.00000 181 -3.2801 2.00000 182 -3.2584 2.00000 183 -3.2575 2.00000 184 -3.2469 2.00000 185 -3.2044 2.00000 186 -3.1880 2.00000 187 -3.1756 2.00000 188 -3.1375 2.00000 189 -3.1361 2.00000 190 -3.1074 2.00000 191 -3.0607 2.00000 192 -2.9952 2.00000 193 -2.9792 2.00000 194 -2.9699 2.00000 195 -2.9172 2.00000 196 -2.8635 2.00000 197 -2.8467 2.00000 198 -2.8350 2.00000 199 -2.8315 2.00000 200 -2.7602 2.00000 201 -2.7595 2.00000 202 -2.6849 2.00000 203 -2.5935 2.00000 204 -2.5835 2.00000 205 -2.5657 2.00000 206 -2.5437 2.00000 207 -2.5341 2.00000 208 -2.5077 2.00000 209 -2.4124 2.00000 210 -2.3924 2.00000 211 -2.3280 2.00000 212 -2.2765 2.00000 213 -2.2763 2.00000 214 -2.2452 2.00000 215 -2.2118 2.00000 216 -2.2031 2.00000 217 -2.1454 2.00000 218 -2.1418 2.00000 219 -2.0739 2.00000 220 -2.0090 2.00000 221 -1.9927 2.00000 222 -1.9640 2.00000 223 -1.9211 2.00000 224 -1.7800 2.00000 225 -1.7797 2.00000 226 -1.7759 2.00000 227 -1.7355 2.00000 228 -1.7018 2.00000 229 -1.5818 2.00000 230 -1.5723 2.00000 231 -1.5370 2.00000 232 -1.5335 2.00000 233 -1.4944 2.00000 234 -1.4884 2.00000 235 -1.4016 2.00000 236 -1.3800 2.00000 237 -1.3187 2.00000 238 -1.2739 2.00000 239 -1.2484 2.00000 240 -1.2114 2.00000 241 -1.2075 2.00000 242 -1.1813 2.00000 243 -1.1764 2.00000 244 -1.1674 2.00000 245 -1.1384 2.00000 246 -1.0882 2.00000 247 -1.0814 2.00000 248 -1.0527 2.00000 249 -1.0416 2.00000 250 -1.0409 2.00000 251 -1.0384 2.00000 252 -0.9725 2.00000 253 -0.9639 2.00000 254 -0.9578 2.00000 255 -0.9452 2.00000 256 -0.9201 2.00000 257 -0.9029 2.00000 258 -0.8836 2.00000 259 -0.8767 2.00000 260 -0.8707 2.00000 261 -0.8505 2.00000 262 -0.8437 2.00000 263 -0.8280 2.00000 264 -0.8268 2.00000 265 -0.8044 2.00000 266 -0.7908 2.00000 267 -0.7482 2.00000 268 -0.7368 2.00000 269 -0.7185 2.00000 270 -0.7115 2.00000 271 -0.6597 2.00000 272 -0.6471 2.00000 273 -0.6463 2.00000 274 -0.6324 2.00000 275 -0.5738 2.00000 276 -0.5600 2.00000 277 -0.5551 2.00000 278 -0.5473 2.00000 279 -0.3636 2.00000 280 -0.3500 2.00000 281 4.6622 0.00000 282 5.7937 0.00000 283 6.0122 0.00000 284 6.3058 0.00000 285 6.4190 0.00000 286 6.5955 0.00000 287 6.6463 0.00000 288 6.7192 0.00000 289 6.8632 0.00000 290 6.9427 0.00000 291 7.0644 0.00000 292 7.1179 0.00000 293 7.1355 0.00000 294 7.2167 0.00000 295 7.3087 0.00000 296 7.3246 0.00000 297 7.3660 0.00000 298 7.4455 0.00000 299 7.5751 0.00000 300 7.6619 0.00000 301 7.6834 0.00000 302 7.6914 0.00000 303 7.7646 0.00000 304 7.7660 0.00000 305 7.7771 0.00000 306 7.8092 0.00000 307 7.8386 0.00000 308 7.9141 0.00000 309 7.9205 0.00000 310 7.9957 0.00000 311 8.0171 0.00000 312 8.0398 0.00000 313 8.0682 0.00000 314 8.1013 0.00000 315 8.1471 0.00000 316 8.1568 0.00000 317 8.1601 0.00000 318 8.1822 0.00000 319 8.1926 0.00000 320 8.2690 0.00000 321 8.2692 0.00000 322 8.2833 0.00000 323 8.3286 0.00000 324 8.4271 0.00000 325 8.4329 0.00000 326 8.4334 0.00000 327 8.4912 0.00000 328 8.4953 0.00000 329 8.5293 0.00000 330 8.6100 0.00000 331 8.6710 0.00000 332 8.6719 0.00000 333 8.6936 0.00000 334 8.6966 0.00000 335 8.7179 0.00000 336 8.7725 0.00000 337 8.7855 0.00000 338 8.8041 0.00000 339 8.9168 0.00000 340 8.9213 0.00000 341 8.9257 0.00000 342 8.9565 0.00000 343 9.0046 0.00000 344 9.0069 0.00000 345 9.0121 0.00000 346 9.0415 0.00000 347 9.1253 0.00000 348 9.1599 0.00000 349 9.1862 0.00000 350 9.2123 0.00000 351 9.2394 0.00000 352 9.2426 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9616 2.00000 2 -27.9616 2.00000 3 -27.6561 2.00000 4 -27.6561 2.00000 5 -27.5502 2.00000 6 -27.5502 2.00000 7 -27.5439 2.00000 8 -27.5439 2.00000 9 -23.4578 2.00000 10 -23.4499 2.00000 11 -23.3915 2.00000 12 -23.3866 2.00000 13 -23.1308 2.00000 14 -23.1241 2.00000 15 -23.0690 2.00000 16 -23.0653 2.00000 17 -19.9731 2.00000 18 -19.9367 2.00000 19 -19.9208 2.00000 20 -19.8819 2.00000 21 -19.7734 2.00000 22 -19.7528 2.00000 23 -19.7309 2.00000 24 -19.7282 2.00000 25 -19.6733 2.00000 26 -19.6470 2.00000 27 -19.6352 2.00000 28 -19.6340 2.00000 29 -19.5688 2.00000 30 -19.5595 2.00000 31 -19.5533 2.00000 32 -19.5449 2.00000 33 -19.5304 2.00000 34 -19.5283 2.00000 35 -19.4800 2.00000 36 -19.4796 2.00000 37 -19.3001 2.00000 38 -19.2679 2.00000 39 -19.2223 2.00000 40 -19.2129 2.00000 41 -19.2098 2.00000 42 -19.1953 2.00000 43 -19.1847 2.00000 44 -19.1762 2.00000 45 -19.1710 2.00000 46 -19.1655 2.00000 47 -19.1108 2.00000 48 -19.0980 2.00000 49 -19.0832 2.00000 50 -19.0565 2.00000 51 -18.9808 2.00000 52 -18.9441 2.00000 53 -18.9423 2.00000 54 -18.9347 2.00000 55 -18.8964 2.00000 56 -18.8788 2.00000 57 -18.8786 2.00000 58 -18.8758 2.00000 59 -18.8300 2.00000 60 -18.8094 2.00000 61 -18.7732 2.00000 62 -18.7499 2.00000 63 -13.4143 2.00000 64 -13.4143 2.00000 65 -12.8398 2.00000 66 -12.8392 2.00000 67 -12.7899 2.00000 68 -12.7894 2.00000 69 -12.7029 2.00000 70 -12.7024 2.00000 71 -11.4765 2.00000 72 -11.4761 2.00000 73 -11.4673 2.00000 74 -11.4664 2.00000 75 -11.4367 2.00000 76 -11.4365 2.00000 77 -11.1905 2.00000 78 -11.1903 2.00000 79 -11.1675 2.00000 80 -11.1672 2.00000 81 -11.1556 2.00000 82 -11.1553 2.00000 83 -11.1299 2.00000 84 -11.1298 2.00000 85 -11.0992 2.00000 86 -11.0992 2.00000 87 -11.0682 2.00000 88 -11.0681 2.00000 89 -11.0465 2.00000 90 -11.0461 2.00000 91 -11.0415 2.00000 92 -11.0413 2.00000 93 -11.0286 2.00000 94 -11.0286 2.00000 95 -9.4650 2.00000 96 -9.3278 2.00000 97 -9.2577 2.00000 98 -9.1323 2.00000 99 -9.0242 2.00000 100 -8.8970 2.00000 101 -8.8047 2.00000 102 -8.6930 2.00000 103 -8.0254 2.00000 104 -7.8951 2.00000 105 -7.8490 2.00000 106 -7.6965 2.00000 107 -7.6832 2.00000 108 -7.6645 2.00000 109 -7.6292 2.00000 110 -7.6264 2.00000 111 -7.5541 2.00000 112 -7.5457 2.00000 113 -7.4658 2.00000 114 -7.4324 2.00000 115 -7.4215 2.00000 116 -7.4105 2.00000 117 -7.3853 2.00000 118 -7.3780 2.00000 119 -7.3017 2.00000 120 -7.2938 2.00000 121 -7.2673 2.00000 122 -7.2271 2.00000 123 -7.1619 2.00000 124 -7.0858 2.00000 125 -7.0149 2.00000 126 -7.0106 2.00000 127 -6.9793 2.00000 128 -6.9370 2.00000 129 -6.7408 2.00000 130 -6.7256 2.00000 131 -6.6943 2.00000 132 -6.6534 2.00000 133 -6.6077 2.00000 134 -6.5867 2.00000 135 -6.5520 2.00000 136 -6.5149 2.00000 137 -6.4268 2.00000 138 -6.3706 2.00000 139 -6.3437 2.00000 140 -6.2481 2.00000 141 -6.2330 2.00000 142 -6.2150 2.00000 143 -6.0935 2.00000 144 -6.0912 2.00000 145 -5.9609 2.00000 146 -5.9439 2.00000 147 -5.7500 2.00000 148 -5.7270 2.00000 149 -5.3253 2.00000 150 -5.3052 2.00000 151 -5.1808 2.00000 152 -5.1287 2.00000 153 -4.9029 2.00000 154 -4.8887 2.00000 155 -4.8409 2.00000 156 -4.7796 2.00000 157 -4.7546 2.00000 158 -4.7149 2.00000 159 -4.5831 2.00000 160 -4.5700 2.00000 161 -4.5257 2.00000 162 -4.5078 2.00000 163 -4.4293 2.00000 164 -4.4181 2.00000 165 -4.3261 2.00000 166 -4.3245 2.00000 167 -4.1519 2.00000 168 -4.1267 2.00000 169 -3.8233 2.00000 170 -3.7713 2.00000 171 -3.7196 2.00000 172 -3.6913 2.00000 173 -3.6377 2.00000 174 -3.6050 2.00000 175 -3.5652 2.00000 176 -3.5225 2.00000 177 -3.4748 2.00000 178 -3.4566 2.00000 179 -3.4047 2.00000 180 -3.3872 2.00000 181 -3.2675 2.00000 182 -3.2641 2.00000 183 -3.2374 2.00000 184 -3.2327 2.00000 185 -3.1857 2.00000 186 -3.1763 2.00000 187 -3.1714 2.00000 188 -3.1665 2.00000 189 -3.1313 2.00000 190 -3.1083 2.00000 191 -3.0641 2.00000 192 -2.9836 2.00000 193 -2.9807 2.00000 194 -2.9492 2.00000 195 -2.9258 2.00000 196 -2.9036 2.00000 197 -2.8786 2.00000 198 -2.8395 2.00000 199 -2.8129 2.00000 200 -2.7498 2.00000 201 -2.7110 2.00000 202 -2.7016 2.00000 203 -2.5908 2.00000 204 -2.5746 2.00000 205 -2.5602 2.00000 206 -2.5515 2.00000 207 -2.5264 2.00000 208 -2.5118 2.00000 209 -2.4235 2.00000 210 -2.3889 2.00000 211 -2.3107 2.00000 212 -2.3097 2.00000 213 -2.2455 2.00000 214 -2.2410 2.00000 215 -2.2101 2.00000 216 -2.1961 2.00000 217 -2.1566 2.00000 218 -2.1296 2.00000 219 -2.1248 2.00000 220 -2.0075 2.00000 221 -1.9909 2.00000 222 -1.9564 2.00000 223 -1.9059 2.00000 224 -1.7857 2.00000 225 -1.7851 2.00000 226 -1.7796 2.00000 227 -1.7273 2.00000 228 -1.7176 2.00000 229 -1.5766 2.00000 230 -1.5749 2.00000 231 -1.5287 2.00000 232 -1.5225 2.00000 233 -1.5085 2.00000 234 -1.4573 2.00000 235 -1.4009 2.00000 236 -1.3936 2.00000 237 -1.3228 2.00000 238 -1.2684 2.00000 239 -1.2637 2.00000 240 -1.2057 2.00000 241 -1.2024 2.00000 242 -1.1837 2.00000 243 -1.1710 2.00000 244 -1.1554 2.00000 245 -1.1297 2.00000 246 -1.1091 2.00000 247 -1.1026 2.00000 248 -1.0737 2.00000 249 -1.0349 2.00000 250 -1.0156 2.00000 251 -1.0088 2.00000 252 -0.9979 2.00000 253 -0.9876 2.00000 254 -0.9666 2.00000 255 -0.9302 2.00000 256 -0.9272 2.00000 257 -0.9083 2.00000 258 -0.8979 2.00000 259 -0.8768 2.00000 260 -0.8572 2.00000 261 -0.8520 2.00000 262 -0.8340 2.00000 263 -0.8132 2.00000 264 -0.7900 2.00000 265 -0.7849 2.00000 266 -0.7755 2.00000 267 -0.7749 2.00000 268 -0.7609 2.00000 269 -0.7230 2.00000 270 -0.7199 2.00000 271 -0.6868 2.00000 272 -0.6529 2.00000 273 -0.6518 2.00000 274 -0.6220 2.00000 275 -0.5798 2.00000 276 -0.5678 2.00000 277 -0.5599 2.00000 278 -0.5027 2.00000 279 -0.3714 2.00000 280 -0.3613 2.00000 281 5.0236 0.00000 282 5.1750 0.00000 283 6.1073 0.00000 284 6.2033 0.00000 285 6.4383 0.00000 286 6.6344 0.00000 287 6.6500 0.00000 288 6.7629 0.00000 289 6.9173 0.00000 290 7.0191 0.00000 291 7.1131 0.00000 292 7.2037 0.00000 293 7.2680 0.00000 294 7.3024 0.00000 295 7.3132 0.00000 296 7.3580 0.00000 297 7.3949 0.00000 298 7.5097 0.00000 299 7.5562 0.00000 300 7.5621 0.00000 301 7.6312 0.00000 302 7.6434 0.00000 303 7.7156 0.00000 304 7.7565 0.00000 305 7.7832 0.00000 306 7.7921 0.00000 307 7.8814 0.00000 308 7.9129 0.00000 309 7.9178 0.00000 310 7.9400 0.00000 311 7.9593 0.00000 312 8.0014 0.00000 313 8.0527 0.00000 314 8.0540 0.00000 315 8.0743 0.00000 316 8.1054 0.00000 317 8.1467 0.00000 318 8.2069 0.00000 319 8.2162 0.00000 320 8.2480 0.00000 321 8.3151 0.00000 322 8.3341 0.00000 323 8.3627 0.00000 324 8.4080 0.00000 325 8.4288 0.00000 326 8.4637 0.00000 327 8.4906 0.00000 328 8.4992 0.00000 329 8.5403 0.00000 330 8.5419 0.00000 331 8.5558 0.00000 332 8.6500 0.00000 333 8.6515 0.00000 334 8.6995 0.00000 335 8.7263 0.00000 336 8.7919 0.00000 337 8.7924 0.00000 338 8.8500 0.00000 339 8.8590 0.00000 340 8.9274 0.00000 341 8.9429 0.00000 342 8.9892 0.00000 343 8.9950 0.00000 344 9.0244 0.00000 345 9.0261 0.00000 346 9.0321 0.00000 347 9.1364 0.00000 348 9.1663 0.00000 349 9.1937 0.00000 350 9.2102 0.00000 351 9.2230 0.00000 352 9.2433 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9616 2.00000 2 -27.9616 2.00000 3 -27.6561 2.00000 4 -27.6561 2.00000 5 -27.5503 2.00000 6 -27.5502 2.00000 7 -27.5439 2.00000 8 -27.5438 2.00000 9 -23.4570 2.00000 10 -23.4507 2.00000 11 -23.3924 2.00000 12 -23.3858 2.00000 13 -23.1314 2.00000 14 -23.1236 2.00000 15 -23.0685 2.00000 16 -23.0659 2.00000 17 -19.9736 2.00000 18 -19.9361 2.00000 19 -19.9211 2.00000 20 -19.8814 2.00000 21 -19.7708 2.00000 22 -19.7533 2.00000 23 -19.7319 2.00000 24 -19.7299 2.00000 25 -19.6738 2.00000 26 -19.6454 2.00000 27 -19.6371 2.00000 28 -19.6349 2.00000 29 -19.5693 2.00000 30 -19.5576 2.00000 31 -19.5546 2.00000 32 -19.5420 2.00000 33 -19.5325 2.00000 34 -19.5283 2.00000 35 -19.4798 2.00000 36 -19.4797 2.00000 37 -19.2965 2.00000 38 -19.2701 2.00000 39 -19.2275 2.00000 40 -19.2147 2.00000 41 -19.2074 2.00000 42 -19.1967 2.00000 43 -19.1857 2.00000 44 -19.1728 2.00000 45 -19.1707 2.00000 46 -19.1669 2.00000 47 -19.1020 2.00000 48 -19.1005 2.00000 49 -19.0785 2.00000 50 -19.0644 2.00000 51 -18.9814 2.00000 52 -18.9433 2.00000 53 -18.9425 2.00000 54 -18.9354 2.00000 55 -18.8969 2.00000 56 -18.8778 2.00000 57 -18.8778 2.00000 58 -18.8766 2.00000 59 -18.8298 2.00000 60 -18.8095 2.00000 61 -18.7734 2.00000 62 -18.7499 2.00000 63 -13.4151 2.00000 64 -13.4135 2.00000 65 -12.8425 2.00000 66 -12.8365 2.00000 67 -12.7909 2.00000 68 -12.7881 2.00000 69 -12.7045 2.00000 70 -12.7008 2.00000 71 -11.4768 2.00000 72 -11.4759 2.00000 73 -11.4672 2.00000 74 -11.4666 2.00000 75 -11.4368 2.00000 76 -11.4365 2.00000 77 -11.1921 2.00000 78 -11.1882 2.00000 79 -11.1676 2.00000 80 -11.1639 2.00000 81 -11.1594 2.00000 82 -11.1562 2.00000 83 -11.1331 2.00000 84 -11.1253 2.00000 85 -11.1016 2.00000 86 -11.0983 2.00000 87 -11.0703 2.00000 88 -11.0660 2.00000 89 -11.0490 2.00000 90 -11.0427 2.00000 91 -11.0419 2.00000 92 -11.0410 2.00000 93 -11.0299 2.00000 94 -11.0277 2.00000 95 -9.4755 2.00000 96 -9.2941 2.00000 97 -9.2632 2.00000 98 -9.1135 2.00000 99 -9.0587 2.00000 100 -8.8805 2.00000 101 -8.8730 2.00000 102 -8.6368 2.00000 103 -8.0295 2.00000 104 -7.8815 2.00000 105 -7.8548 2.00000 106 -7.7194 2.00000 107 -7.6909 2.00000 108 -7.6613 2.00000 109 -7.6342 2.00000 110 -7.6094 2.00000 111 -7.6024 2.00000 112 -7.4707 2.00000 113 -7.4610 2.00000 114 -7.4381 2.00000 115 -7.4364 2.00000 116 -7.4201 2.00000 117 -7.3768 2.00000 118 -7.3472 2.00000 119 -7.2957 2.00000 120 -7.2790 2.00000 121 -7.2682 2.00000 122 -7.2673 2.00000 123 -7.2026 2.00000 124 -7.0861 2.00000 125 -7.0169 2.00000 126 -6.9822 2.00000 127 -6.9798 2.00000 128 -6.8890 2.00000 129 -6.8166 2.00000 130 -6.7662 2.00000 131 -6.6483 2.00000 132 -6.6347 2.00000 133 -6.6097 2.00000 134 -6.5713 2.00000 135 -6.5418 2.00000 136 -6.5280 2.00000 137 -6.4330 2.00000 138 -6.3694 2.00000 139 -6.3579 2.00000 140 -6.2418 2.00000 141 -6.2313 2.00000 142 -6.2081 2.00000 143 -6.1032 2.00000 144 -6.0850 2.00000 145 -5.9710 2.00000 146 -5.9310 2.00000 147 -5.7406 2.00000 148 -5.7374 2.00000 149 -5.3533 2.00000 150 -5.2559 2.00000 151 -5.2044 2.00000 152 -5.1250 2.00000 153 -4.9294 2.00000 154 -4.8893 2.00000 155 -4.8000 2.00000 156 -4.7790 2.00000 157 -4.7701 2.00000 158 -4.6716 2.00000 159 -4.6392 2.00000 160 -4.5604 2.00000 161 -4.5057 2.00000 162 -4.4982 2.00000 163 -4.4936 2.00000 164 -4.3653 2.00000 165 -4.3407 2.00000 166 -4.3321 2.00000 167 -4.1575 2.00000 168 -4.1215 2.00000 169 -3.8385 2.00000 170 -3.7455 2.00000 171 -3.7428 2.00000 172 -3.6865 2.00000 173 -3.6345 2.00000 174 -3.6284 2.00000 175 -3.5220 2.00000 176 -3.5112 2.00000 177 -3.5064 2.00000 178 -3.4169 2.00000 179 -3.4153 2.00000 180 -3.4086 2.00000 181 -3.2973 2.00000 182 -3.2711 2.00000 183 -3.2348 2.00000 184 -3.2286 2.00000 185 -3.1981 2.00000 186 -3.1753 2.00000 187 -3.1613 2.00000 188 -3.1547 2.00000 189 -3.1067 2.00000 190 -3.1053 2.00000 191 -3.0702 2.00000 192 -3.0080 2.00000 193 -2.9940 2.00000 194 -2.9407 2.00000 195 -2.9132 2.00000 196 -2.8887 2.00000 197 -2.8759 2.00000 198 -2.8313 2.00000 199 -2.7917 2.00000 200 -2.7501 2.00000 201 -2.7286 2.00000 202 -2.6770 2.00000 203 -2.5870 2.00000 204 -2.5866 2.00000 205 -2.5662 2.00000 206 -2.5552 2.00000 207 -2.5449 2.00000 208 -2.4949 2.00000 209 -2.4345 2.00000 210 -2.3877 2.00000 211 -2.3334 2.00000 212 -2.2782 2.00000 213 -2.2497 2.00000 214 -2.2388 2.00000 215 -2.2017 2.00000 216 -2.2017 2.00000 217 -2.1853 2.00000 218 -2.1260 2.00000 219 -2.0619 2.00000 220 -2.0204 2.00000 221 -1.9892 2.00000 222 -1.9664 2.00000 223 -1.9244 2.00000 224 -1.7968 2.00000 225 -1.7785 2.00000 226 -1.7738 2.00000 227 -1.7650 2.00000 228 -1.7040 2.00000 229 -1.5811 2.00000 230 -1.5610 2.00000 231 -1.5276 2.00000 232 -1.5168 2.00000 233 -1.5113 2.00000 234 -1.4525 2.00000 235 -1.4000 2.00000 236 -1.3881 2.00000 237 -1.3308 2.00000 238 -1.2618 2.00000 239 -1.2612 2.00000 240 -1.2403 2.00000 241 -1.2146 2.00000 242 -1.1851 2.00000 243 -1.1655 2.00000 244 -1.1626 2.00000 245 -1.1176 2.00000 246 -1.1094 2.00000 247 -1.0662 2.00000 248 -1.0617 2.00000 249 -1.0538 2.00000 250 -1.0412 2.00000 251 -1.0064 2.00000 252 -0.9935 2.00000 253 -0.9812 2.00000 254 -0.9451 2.00000 255 -0.9439 2.00000 256 -0.9139 2.00000 257 -0.9047 2.00000 258 -0.8892 2.00000 259 -0.8778 2.00000 260 -0.8774 2.00000 261 -0.8620 2.00000 262 -0.8526 2.00000 263 -0.8287 2.00000 264 -0.7995 2.00000 265 -0.7868 2.00000 266 -0.7755 2.00000 267 -0.7620 2.00000 268 -0.7334 2.00000 269 -0.7158 2.00000 270 -0.7019 2.00000 271 -0.6866 2.00000 272 -0.6691 2.00000 273 -0.6578 2.00000 274 -0.6205 2.00000 275 -0.5924 2.00000 276 -0.5678 2.00000 277 -0.5619 2.00000 278 -0.5033 2.00000 279 -0.3674 2.00000 280 -0.3551 2.00000 281 5.2134 0.00000 282 5.4015 0.00000 283 5.4379 0.00000 284 5.9862 0.00000 285 6.5750 0.00000 286 6.6496 0.00000 287 6.8761 0.00000 288 6.9344 0.00000 289 6.9777 0.00000 290 7.0836 0.00000 291 7.1312 0.00000 292 7.1441 0.00000 293 7.2841 0.00000 294 7.3551 0.00000 295 7.3559 0.00000 296 7.3807 0.00000 297 7.3973 0.00000 298 7.4326 0.00000 299 7.4460 0.00000 300 7.5360 0.00000 301 7.5952 0.00000 302 7.7334 0.00000 303 7.7444 0.00000 304 7.7734 0.00000 305 7.8076 0.00000 306 7.8367 0.00000 307 7.8611 0.00000 308 7.8939 0.00000 309 7.8943 0.00000 310 7.9489 0.00000 311 7.9868 0.00000 312 8.0020 0.00000 313 8.0263 0.00000 314 8.0527 0.00000 315 8.0741 0.00000 316 8.0813 0.00000 317 8.1326 0.00000 318 8.1460 0.00000 319 8.1721 0.00000 320 8.2460 0.00000 321 8.2480 0.00000 322 8.2757 0.00000 323 8.3867 0.00000 324 8.3955 0.00000 325 8.4264 0.00000 326 8.4775 0.00000 327 8.5013 0.00000 328 8.5192 0.00000 329 8.5509 0.00000 330 8.5812 0.00000 331 8.6374 0.00000 332 8.6900 0.00000 333 8.6995 0.00000 334 8.7234 0.00000 335 8.7417 0.00000 336 8.7615 0.00000 337 8.7898 0.00000 338 8.7966 0.00000 339 8.8256 0.00000 340 8.8452 0.00000 341 8.9036 0.00000 342 8.9208 0.00000 343 8.9300 0.00000 344 9.0147 0.00000 345 9.0522 0.00000 346 9.0651 0.00000 347 9.0666 0.00000 348 9.1171 0.00000 349 9.1549 0.00000 350 9.1750 0.00000 351 9.2373 0.00000 352 9.2396 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9616 2.00000 2 -27.9616 2.00000 3 -27.6561 2.00000 4 -27.6560 2.00000 5 -27.5503 2.00000 6 -27.5502 2.00000 7 -27.5440 2.00000 8 -27.5438 2.00000 9 -23.4583 2.00000 10 -23.4488 2.00000 11 -23.3905 2.00000 12 -23.3873 2.00000 13 -23.1306 2.00000 14 -23.1250 2.00000 15 -23.0697 2.00000 16 -23.0648 2.00000 17 -19.9822 2.00000 18 -19.9483 2.00000 19 -19.9134 2.00000 20 -19.8691 2.00000 21 -19.7679 2.00000 22 -19.7641 2.00000 23 -19.7250 2.00000 24 -19.7247 2.00000 25 -19.6683 2.00000 26 -19.6527 2.00000 27 -19.6330 2.00000 28 -19.6310 2.00000 29 -19.5837 2.00000 30 -19.5749 2.00000 31 -19.5457 2.00000 32 -19.5349 2.00000 33 -19.5331 2.00000 34 -19.5139 2.00000 35 -19.4834 2.00000 36 -19.4774 2.00000 37 -19.2978 2.00000 38 -19.2643 2.00000 39 -19.2181 2.00000 40 -19.2164 2.00000 41 -19.2059 2.00000 42 -19.1932 2.00000 43 -19.1835 2.00000 44 -19.1824 2.00000 45 -19.1639 2.00000 46 -19.1630 2.00000 47 -19.1124 2.00000 48 -19.0992 2.00000 49 -19.0933 2.00000 50 -19.0551 2.00000 51 -18.9796 2.00000 52 -18.9469 2.00000 53 -18.9426 2.00000 54 -18.9374 2.00000 55 -18.8961 2.00000 56 -18.8805 2.00000 57 -18.8794 2.00000 58 -18.8792 2.00000 59 -18.8294 2.00000 60 -18.8083 2.00000 61 -18.7729 2.00000 62 -18.7498 2.00000 63 -13.4175 2.00000 64 -13.4170 2.00000 65 -12.8443 2.00000 66 -12.8385 2.00000 67 -12.7816 2.00000 68 -12.7802 2.00000 69 -12.7048 2.00000 70 -12.7001 2.00000 71 -11.4773 2.00000 72 -11.4767 2.00000 73 -11.4681 2.00000 74 -11.4661 2.00000 75 -11.4407 2.00000 76 -11.4401 2.00000 77 -11.1920 2.00000 78 -11.1879 2.00000 79 -11.1684 2.00000 80 -11.1633 2.00000 81 -11.1582 2.00000 82 -11.1566 2.00000 83 -11.1341 2.00000 84 -11.1265 2.00000 85 -11.1018 2.00000 86 -11.0971 2.00000 87 -11.0702 2.00000 88 -11.0659 2.00000 89 -11.0476 2.00000 90 -11.0435 2.00000 91 -11.0428 2.00000 92 -11.0416 2.00000 93 -11.0302 2.00000 94 -11.0270 2.00000 95 -9.4329 2.00000 96 -9.2417 2.00000 97 -9.2275 2.00000 98 -9.1207 2.00000 99 -9.0428 2.00000 100 -8.9167 2.00000 101 -8.9102 2.00000 102 -8.7508 2.00000 103 -7.9952 2.00000 104 -7.9199 2.00000 105 -7.9097 2.00000 106 -7.6981 2.00000 107 -7.6963 2.00000 108 -7.6757 2.00000 109 -7.6336 2.00000 110 -7.5998 2.00000 111 -7.5832 2.00000 112 -7.4983 2.00000 113 -7.4909 2.00000 114 -7.4521 2.00000 115 -7.4287 2.00000 116 -7.4125 2.00000 117 -7.3840 2.00000 118 -7.3363 2.00000 119 -7.3208 2.00000 120 -7.2924 2.00000 121 -7.2639 2.00000 122 -7.1827 2.00000 123 -7.1822 2.00000 124 -7.0968 2.00000 125 -7.0582 2.00000 126 -6.9492 2.00000 127 -6.9094 2.00000 128 -6.8958 2.00000 129 -6.7620 2.00000 130 -6.7247 2.00000 131 -6.7042 2.00000 132 -6.6539 2.00000 133 -6.5860 2.00000 134 -6.5784 2.00000 135 -6.5530 2.00000 136 -6.5125 2.00000 137 -6.3953 2.00000 138 -6.3495 2.00000 139 -6.3039 2.00000 140 -6.2844 2.00000 141 -6.2783 2.00000 142 -6.1672 2.00000 143 -6.1481 2.00000 144 -6.1372 2.00000 145 -5.9604 2.00000 146 -5.9423 2.00000 147 -5.7542 2.00000 148 -5.7140 2.00000 149 -5.3438 2.00000 150 -5.2691 2.00000 151 -5.1364 2.00000 152 -5.1159 2.00000 153 -4.9688 2.00000 154 -4.8744 2.00000 155 -4.8117 2.00000 156 -4.8084 2.00000 157 -4.7802 2.00000 158 -4.6532 2.00000 159 -4.6177 2.00000 160 -4.5801 2.00000 161 -4.5514 2.00000 162 -4.5244 2.00000 163 -4.4537 2.00000 164 -4.3604 2.00000 165 -4.3191 2.00000 166 -4.2867 2.00000 167 -4.2248 2.00000 168 -4.2019 2.00000 169 -3.8141 2.00000 170 -3.7955 2.00000 171 -3.7697 2.00000 172 -3.6459 2.00000 173 -3.6085 2.00000 174 -3.5707 2.00000 175 -3.4916 2.00000 176 -3.4536 2.00000 177 -3.4170 2.00000 178 -3.3595 2.00000 179 -3.3579 2.00000 180 -3.3223 2.00000 181 -3.3165 2.00000 182 -3.2591 2.00000 183 -3.2138 2.00000 184 -3.2091 2.00000 185 -3.1860 2.00000 186 -3.1806 2.00000 187 -3.1575 2.00000 188 -3.1504 2.00000 189 -3.1230 2.00000 190 -3.1059 2.00000 191 -3.0812 2.00000 192 -3.0649 2.00000 193 -3.0308 2.00000 194 -2.9769 2.00000 195 -2.9537 2.00000 196 -2.9166 2.00000 197 -2.9106 2.00000 198 -2.8711 2.00000 199 -2.8141 2.00000 200 -2.7877 2.00000 201 -2.7405 2.00000 202 -2.6668 2.00000 203 -2.6391 2.00000 204 -2.6223 2.00000 205 -2.6189 2.00000 206 -2.6075 2.00000 207 -2.5479 2.00000 208 -2.5320 2.00000 209 -2.4084 2.00000 210 -2.3963 2.00000 211 -2.3209 2.00000 212 -2.2850 2.00000 213 -2.2455 2.00000 214 -2.2348 2.00000 215 -2.1965 2.00000 216 -2.1953 2.00000 217 -2.1416 2.00000 218 -2.0309 2.00000 219 -2.0200 2.00000 220 -2.0012 2.00000 221 -1.9710 2.00000 222 -1.9563 2.00000 223 -1.8945 2.00000 224 -1.8071 2.00000 225 -1.7685 2.00000 226 -1.7620 2.00000 227 -1.7405 2.00000 228 -1.7377 2.00000 229 -1.5534 2.00000 230 -1.5500 2.00000 231 -1.5266 2.00000 232 -1.5226 2.00000 233 -1.5132 2.00000 234 -1.4738 2.00000 235 -1.4256 2.00000 236 -1.4025 2.00000 237 -1.3189 2.00000 238 -1.2958 2.00000 239 -1.2614 2.00000 240 -1.2091 2.00000 241 -1.1916 2.00000 242 -1.1698 2.00000 243 -1.1687 2.00000 244 -1.1648 2.00000 245 -1.1411 2.00000 246 -1.1020 2.00000 247 -1.0743 2.00000 248 -1.0461 2.00000 249 -1.0424 2.00000 250 -1.0363 2.00000 251 -1.0005 2.00000 252 -0.9821 2.00000 253 -0.9638 2.00000 254 -0.9620 2.00000 255 -0.9400 2.00000 256 -0.9163 2.00000 257 -0.9114 2.00000 258 -0.8988 2.00000 259 -0.8892 2.00000 260 -0.8823 2.00000 261 -0.8701 2.00000 262 -0.8635 2.00000 263 -0.8452 2.00000 264 -0.8221 2.00000 265 -0.8089 2.00000 266 -0.7877 2.00000 267 -0.7529 2.00000 268 -0.7527 2.00000 269 -0.7331 2.00000 270 -0.7205 2.00000 271 -0.7104 2.00000 272 -0.6566 2.00000 273 -0.6556 2.00000 274 -0.6426 2.00000 275 -0.5808 2.00000 276 -0.5757 2.00000 277 -0.5536 2.00000 278 -0.5510 2.00000 279 -0.3671 2.00000 280 -0.3417 2.00000 281 5.2497 0.00000 282 5.4519 0.00000 283 6.2273 0.00000 284 6.2445 0.00000 285 6.3520 0.00000 286 6.4461 0.00000 287 6.6043 0.00000 288 6.7847 0.00000 289 6.8042 0.00000 290 6.8744 0.00000 291 7.0295 0.00000 292 7.0618 0.00000 293 7.1110 0.00000 294 7.1447 0.00000 295 7.2784 0.00000 296 7.3271 0.00000 297 7.3289 0.00000 298 7.3334 0.00000 299 7.3693 0.00000 300 7.6111 0.00000 301 7.6166 0.00000 302 7.6203 0.00000 303 7.7223 0.00000 304 7.7743 0.00000 305 7.7758 0.00000 306 7.8223 0.00000 307 7.8691 0.00000 308 7.9408 0.00000 309 7.9483 0.00000 310 8.0376 0.00000 311 8.0421 0.00000 312 8.0598 0.00000 313 8.0600 0.00000 314 8.0840 0.00000 315 8.1246 0.00000 316 8.1957 0.00000 317 8.2280 0.00000 318 8.2382 0.00000 319 8.2534 0.00000 320 8.2844 0.00000 321 8.3367 0.00000 322 8.4000 0.00000 323 8.4036 0.00000 324 8.4299 0.00000 325 8.4781 0.00000 326 8.5102 0.00000 327 8.5334 0.00000 328 8.5655 0.00000 329 8.5740 0.00000 330 8.5757 0.00000 331 8.5921 0.00000 332 8.7503 0.00000 333 8.7542 0.00000 334 8.7727 0.00000 335 8.7841 0.00000 336 8.7949 0.00000 337 8.8240 0.00000 338 8.8688 0.00000 339 8.8864 0.00000 340 8.9039 0.00000 341 8.9164 0.00000 342 8.9467 0.00000 343 8.9664 0.00000 344 8.9761 0.00000 345 9.0650 0.00000 346 9.0843 0.00000 347 9.1032 0.00000 348 9.1081 0.00000 349 9.1166 0.00000 350 9.1168 0.00000 351 9.2205 0.00000 352 9.2778 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9616 2.00000 2 -27.9616 2.00000 3 -27.6561 2.00000 4 -27.6561 2.00000 5 -27.5502 2.00000 6 -27.5502 2.00000 7 -27.5439 2.00000 8 -27.5439 2.00000 9 -23.4576 2.00000 10 -23.4496 2.00000 11 -23.3914 2.00000 12 -23.3865 2.00000 13 -23.1312 2.00000 14 -23.1245 2.00000 15 -23.0692 2.00000 16 -23.0654 2.00000 17 -19.9820 2.00000 18 -19.9486 2.00000 19 -19.9134 2.00000 20 -19.8697 2.00000 21 -19.7655 2.00000 22 -19.7628 2.00000 23 -19.7276 2.00000 24 -19.7266 2.00000 25 -19.6663 2.00000 26 -19.6531 2.00000 27 -19.6348 2.00000 28 -19.6328 2.00000 29 -19.5796 2.00000 30 -19.5774 2.00000 31 -19.5470 2.00000 32 -19.5348 2.00000 33 -19.5300 2.00000 34 -19.5175 2.00000 35 -19.4806 2.00000 36 -19.4788 2.00000 37 -19.2945 2.00000 38 -19.2673 2.00000 39 -19.2224 2.00000 40 -19.2122 2.00000 41 -19.2084 2.00000 42 -19.1946 2.00000 43 -19.1856 2.00000 44 -19.1800 2.00000 45 -19.1647 2.00000 46 -19.1633 2.00000 47 -19.1076 2.00000 48 -19.0979 2.00000 49 -19.0891 2.00000 50 -19.0613 2.00000 51 -18.9811 2.00000 52 -18.9470 2.00000 53 -18.9416 2.00000 54 -18.9377 2.00000 55 -18.8967 2.00000 56 -18.8812 2.00000 57 -18.8794 2.00000 58 -18.8778 2.00000 59 -18.8293 2.00000 60 -18.8086 2.00000 61 -18.7730 2.00000 62 -18.7500 2.00000 63 -13.4174 2.00000 64 -13.4171 2.00000 65 -12.8416 2.00000 66 -12.8413 2.00000 67 -12.7811 2.00000 68 -12.7806 2.00000 69 -12.7024 2.00000 70 -12.7022 2.00000 71 -11.4773 2.00000 72 -11.4769 2.00000 73 -11.4675 2.00000 74 -11.4667 2.00000 75 -11.4405 2.00000 76 -11.4402 2.00000 77 -11.1902 2.00000 78 -11.1902 2.00000 79 -11.1677 2.00000 80 -11.1672 2.00000 81 -11.1556 2.00000 82 -11.1553 2.00000 83 -11.1311 2.00000 84 -11.1310 2.00000 85 -11.0991 2.00000 86 -11.0991 2.00000 87 -11.0680 2.00000 88 -11.0679 2.00000 89 -11.0459 2.00000 90 -11.0456 2.00000 91 -11.0424 2.00000 92 -11.0422 2.00000 93 -11.0285 2.00000 94 -11.0284 2.00000 95 -9.4333 2.00000 96 -9.2408 2.00000 97 -9.2252 2.00000 98 -9.1135 2.00000 99 -9.0456 2.00000 100 -8.9273 2.00000 101 -8.9113 2.00000 102 -8.7460 2.00000 103 -7.9941 2.00000 104 -7.9227 2.00000 105 -7.9074 2.00000 106 -7.7063 2.00000 107 -7.7027 2.00000 108 -7.6534 2.00000 109 -7.6366 2.00000 110 -7.5989 2.00000 111 -7.5664 2.00000 112 -7.5582 2.00000 113 -7.5020 2.00000 114 -7.4323 2.00000 115 -7.4033 2.00000 116 -7.3822 2.00000 117 -7.3797 2.00000 118 -7.3641 2.00000 119 -7.3060 2.00000 120 -7.2860 2.00000 121 -7.2637 2.00000 122 -7.1958 2.00000 123 -7.1897 2.00000 124 -7.0951 2.00000 125 -7.0692 2.00000 126 -6.9422 2.00000 127 -6.9016 2.00000 128 -6.8953 2.00000 129 -6.7603 2.00000 130 -6.7403 2.00000 131 -6.7057 2.00000 132 -6.6807 2.00000 133 -6.5770 2.00000 134 -6.5603 2.00000 135 -6.5447 2.00000 136 -6.5402 2.00000 137 -6.3779 2.00000 138 -6.3118 2.00000 139 -6.3090 2.00000 140 -6.3090 2.00000 141 -6.2742 2.00000 142 -6.1602 2.00000 143 -6.1536 2.00000 144 -6.1484 2.00000 145 -5.9558 2.00000 146 -5.9453 2.00000 147 -5.7424 2.00000 148 -5.7265 2.00000 149 -5.3188 2.00000 150 -5.2797 2.00000 151 -5.1436 2.00000 152 -5.1341 2.00000 153 -4.9234 2.00000 154 -4.9195 2.00000 155 -4.8218 2.00000 156 -4.7825 2.00000 157 -4.7420 2.00000 158 -4.7168 2.00000 159 -4.5825 2.00000 160 -4.5645 2.00000 161 -4.5620 2.00000 162 -4.5358 2.00000 163 -4.4206 2.00000 164 -4.4108 2.00000 165 -4.3183 2.00000 166 -4.2934 2.00000 167 -4.2292 2.00000 168 -4.1973 2.00000 169 -3.8209 2.00000 170 -3.7989 2.00000 171 -3.7601 2.00000 172 -3.6291 2.00000 173 -3.6002 2.00000 174 -3.5931 2.00000 175 -3.5049 2.00000 176 -3.4385 2.00000 177 -3.3924 2.00000 178 -3.3536 2.00000 179 -3.3523 2.00000 180 -3.3508 2.00000 181 -3.3288 2.00000 182 -3.2438 2.00000 183 -3.2267 2.00000 184 -3.2203 2.00000 185 -3.1918 2.00000 186 -3.1772 2.00000 187 -3.1654 2.00000 188 -3.1326 2.00000 189 -3.1179 2.00000 190 -3.0988 2.00000 191 -3.0796 2.00000 192 -3.0481 2.00000 193 -3.0452 2.00000 194 -2.9540 2.00000 195 -2.9468 2.00000 196 -2.9298 2.00000 197 -2.8926 2.00000 198 -2.8599 2.00000 199 -2.7975 2.00000 200 -2.7908 2.00000 201 -2.7398 2.00000 202 -2.7332 2.00000 203 -2.6399 2.00000 204 -2.6371 2.00000 205 -2.6123 2.00000 206 -2.5866 2.00000 207 -2.5510 2.00000 208 -2.5439 2.00000 209 -2.4020 2.00000 210 -2.3709 2.00000 211 -2.3111 2.00000 212 -2.2863 2.00000 213 -2.2541 2.00000 214 -2.2461 2.00000 215 -2.1899 2.00000 216 -2.1726 2.00000 217 -2.1668 2.00000 218 -2.0463 2.00000 219 -2.0379 2.00000 220 -1.9773 2.00000 221 -1.9746 2.00000 222 -1.9499 2.00000 223 -1.9025 2.00000 224 -1.8043 2.00000 225 -1.7756 2.00000 226 -1.7653 2.00000 227 -1.7516 2.00000 228 -1.7428 2.00000 229 -1.5561 2.00000 230 -1.5432 2.00000 231 -1.5318 2.00000 232 -1.5192 2.00000 233 -1.4881 2.00000 234 -1.4737 2.00000 235 -1.4301 2.00000 236 -1.3932 2.00000 237 -1.3241 2.00000 238 -1.3071 2.00000 239 -1.2586 2.00000 240 -1.2074 2.00000 241 -1.1827 2.00000 242 -1.1808 2.00000 243 -1.1669 2.00000 244 -1.1660 2.00000 245 -1.1224 2.00000 246 -1.1187 2.00000 247 -1.0798 2.00000 248 -1.0403 2.00000 249 -1.0394 2.00000 250 -1.0151 2.00000 251 -1.0127 2.00000 252 -0.9944 2.00000 253 -0.9813 2.00000 254 -0.9745 2.00000 255 -0.9571 2.00000 256 -0.9239 2.00000 257 -0.8966 2.00000 258 -0.8877 2.00000 259 -0.8832 2.00000 260 -0.8693 2.00000 261 -0.8647 2.00000 262 -0.8373 2.00000 263 -0.8204 2.00000 264 -0.8112 2.00000 265 -0.8040 2.00000 266 -0.7893 2.00000 267 -0.7807 2.00000 268 -0.7755 2.00000 269 -0.7249 2.00000 270 -0.7170 2.00000 271 -0.7017 2.00000 272 -0.6858 2.00000 273 -0.6500 2.00000 274 -0.6458 2.00000 275 -0.6124 2.00000 276 -0.5774 2.00000 277 -0.5664 2.00000 278 -0.4978 2.00000 279 -0.3672 2.00000 280 -0.3591 2.00000 281 5.4227 0.00000 282 5.6831 0.00000 283 5.8065 0.00000 284 5.8808 0.00000 285 6.4113 0.00000 286 6.4810 0.00000 287 6.6209 0.00000 288 6.7659 0.00000 289 6.7727 0.00000 290 6.9069 0.00000 291 7.0910 0.00000 292 7.0917 0.00000 293 7.1861 0.00000 294 7.2722 0.00000 295 7.3118 0.00000 296 7.3526 0.00000 297 7.3664 0.00000 298 7.4613 0.00000 299 7.5195 0.00000 300 7.5244 0.00000 301 7.5907 0.00000 302 7.6324 0.00000 303 7.6499 0.00000 304 7.7797 0.00000 305 7.8190 0.00000 306 7.8297 0.00000 307 7.8985 0.00000 308 7.9140 0.00000 309 7.9200 0.00000 310 7.9582 0.00000 311 8.0290 0.00000 312 8.0411 0.00000 313 8.0641 0.00000 314 8.1026 0.00000 315 8.1308 0.00000 316 8.1711 0.00000 317 8.2067 0.00000 318 8.2162 0.00000 319 8.2460 0.00000 320 8.2564 0.00000 321 8.3676 0.00000 322 8.3842 0.00000 323 8.4036 0.00000 324 8.4270 0.00000 325 8.4798 0.00000 326 8.4811 0.00000 327 8.4966 0.00000 328 8.5256 0.00000 329 8.5492 0.00000 330 8.5726 0.00000 331 8.6344 0.00000 332 8.6447 0.00000 333 8.6665 0.00000 334 8.7094 0.00000 335 8.7635 0.00000 336 8.7952 0.00000 337 8.8007 0.00000 338 8.8182 0.00000 339 8.8543 0.00000 340 8.9170 0.00000 341 8.9318 0.00000 342 8.9830 0.00000 343 9.0441 0.00000 344 9.0540 0.00000 345 9.1015 0.00000 346 9.1095 0.00000 347 9.1439 0.00000 348 9.1578 0.00000 349 9.1686 0.00000 350 9.1838 0.00000 351 9.1937 0.00000 352 9.2821 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9616 2.00000 2 -27.9616 2.00000 3 -27.6561 2.00000 4 -27.6561 2.00000 5 -27.5503 2.00000 6 -27.5502 2.00000 7 -27.5440 2.00000 8 -27.5438 2.00000 9 -23.4567 2.00000 10 -23.4504 2.00000 11 -23.3923 2.00000 12 -23.3856 2.00000 13 -23.1317 2.00000 14 -23.1239 2.00000 15 -23.0687 2.00000 16 -23.0660 2.00000 17 -19.9825 2.00000 18 -19.9480 2.00000 19 -19.9139 2.00000 20 -19.8688 2.00000 21 -19.7639 2.00000 22 -19.7629 2.00000 23 -19.7315 2.00000 24 -19.7266 2.00000 25 -19.6625 2.00000 26 -19.6535 2.00000 27 -19.6348 2.00000 28 -19.6347 2.00000 29 -19.5802 2.00000 30 -19.5770 2.00000 31 -19.5483 2.00000 32 -19.5306 2.00000 33 -19.5296 2.00000 34 -19.5220 2.00000 35 -19.4809 2.00000 36 -19.4772 2.00000 37 -19.2908 2.00000 38 -19.2694 2.00000 39 -19.2277 2.00000 40 -19.2120 2.00000 41 -19.2073 2.00000 42 -19.1957 2.00000 43 -19.1868 2.00000 44 -19.1773 2.00000 45 -19.1662 2.00000 46 -19.1637 2.00000 47 -19.1009 2.00000 48 -19.0970 2.00000 49 -19.0864 2.00000 50 -19.0672 2.00000 51 -18.9807 2.00000 52 -18.9471 2.00000 53 -18.9425 2.00000 54 -18.9383 2.00000 55 -18.8974 2.00000 56 -18.8819 2.00000 57 -18.8778 2.00000 58 -18.8776 2.00000 59 -18.8289 2.00000 60 -18.8088 2.00000 61 -18.7732 2.00000 62 -18.7500 2.00000 63 -13.4178 2.00000 64 -13.4167 2.00000 65 -12.8440 2.00000 66 -12.8389 2.00000 67 -12.7822 2.00000 68 -12.7793 2.00000 69 -12.7048 2.00000 70 -12.6999 2.00000 71 -11.4773 2.00000 72 -11.4771 2.00000 73 -11.4690 2.00000 74 -11.4653 2.00000 75 -11.4405 2.00000 76 -11.4403 2.00000 77 -11.1920 2.00000 78 -11.1880 2.00000 79 -11.1680 2.00000 80 -11.1641 2.00000 81 -11.1589 2.00000 82 -11.1562 2.00000 83 -11.1349 2.00000 84 -11.1259 2.00000 85 -11.1014 2.00000 86 -11.0981 2.00000 87 -11.0706 2.00000 88 -11.0654 2.00000 89 -11.0479 2.00000 90 -11.0434 2.00000 91 -11.0431 2.00000 92 -11.0413 2.00000 93 -11.0302 2.00000 94 -11.0268 2.00000 95 -9.4336 2.00000 96 -9.2387 2.00000 97 -9.2227 2.00000 98 -9.1049 2.00000 99 -9.0529 2.00000 100 -8.9285 2.00000 101 -8.9202 2.00000 102 -8.7409 2.00000 103 -7.9960 2.00000 104 -7.9208 2.00000 105 -7.9060 2.00000 106 -7.7195 2.00000 107 -7.6901 2.00000 108 -7.6649 2.00000 109 -7.6343 2.00000 110 -7.6045 2.00000 111 -7.5914 2.00000 112 -7.5026 2.00000 113 -7.4961 2.00000 114 -7.4431 2.00000 115 -7.4277 2.00000 116 -7.3898 2.00000 117 -7.3764 2.00000 118 -7.3160 2.00000 119 -7.3118 2.00000 120 -7.2782 2.00000 121 -7.2755 2.00000 122 -7.2253 2.00000 123 -7.1841 2.00000 124 -7.1092 2.00000 125 -7.0555 2.00000 126 -6.9330 2.00000 127 -6.8939 2.00000 128 -6.8809 2.00000 129 -6.7769 2.00000 130 -6.7703 2.00000 131 -6.6959 2.00000 132 -6.6398 2.00000 133 -6.6191 2.00000 134 -6.6190 2.00000 135 -6.5262 2.00000 136 -6.5034 2.00000 137 -6.3550 2.00000 138 -6.3132 2.00000 139 -6.3117 2.00000 140 -6.3083 2.00000 141 -6.2735 2.00000 142 -6.1855 2.00000 143 -6.1474 2.00000 144 -6.1358 2.00000 145 -5.9710 2.00000 146 -5.9265 2.00000 147 -5.7412 2.00000 148 -5.7340 2.00000 149 -5.3324 2.00000 150 -5.2218 2.00000 151 -5.1823 2.00000 152 -5.1306 2.00000 153 -4.9435 2.00000 154 -4.9113 2.00000 155 -4.8231 2.00000 156 -4.7940 2.00000 157 -4.7683 2.00000 158 -4.6518 2.00000 159 -4.5978 2.00000 160 -4.5580 2.00000 161 -4.5523 2.00000 162 -4.5432 2.00000 163 -4.4603 2.00000 164 -4.3980 2.00000 165 -4.3135 2.00000 166 -4.3012 2.00000 167 -4.2242 2.00000 168 -4.2035 2.00000 169 -3.8137 2.00000 170 -3.7989 2.00000 171 -3.7742 2.00000 172 -3.6281 2.00000 173 -3.6184 2.00000 174 -3.5652 2.00000 175 -3.4826 2.00000 176 -3.4274 2.00000 177 -3.3845 2.00000 178 -3.3829 2.00000 179 -3.3493 2.00000 180 -3.3435 2.00000 181 -3.3198 2.00000 182 -3.2694 2.00000 183 -3.2371 2.00000 184 -3.2141 2.00000 185 -3.1769 2.00000 186 -3.1664 2.00000 187 -3.1627 2.00000 188 -3.1349 2.00000 189 -3.1059 2.00000 190 -3.0959 2.00000 191 -3.0854 2.00000 192 -3.0485 2.00000 193 -3.0379 2.00000 194 -2.9780 2.00000 195 -2.9591 2.00000 196 -2.9518 2.00000 197 -2.8916 2.00000 198 -2.8329 2.00000 199 -2.8126 2.00000 200 -2.7783 2.00000 201 -2.7334 2.00000 202 -2.7177 2.00000 203 -2.6419 2.00000 204 -2.6391 2.00000 205 -2.6191 2.00000 206 -2.5711 2.00000 207 -2.5474 2.00000 208 -2.5367 2.00000 209 -2.4385 2.00000 210 -2.3577 2.00000 211 -2.2992 2.00000 212 -2.2901 2.00000 213 -2.2609 2.00000 214 -2.2453 2.00000 215 -2.1898 2.00000 216 -2.1715 2.00000 217 -2.1620 2.00000 218 -2.0567 2.00000 219 -2.0155 2.00000 220 -1.9943 2.00000 221 -1.9718 2.00000 222 -1.9653 2.00000 223 -1.9056 2.00000 224 -1.8007 2.00000 225 -1.7866 2.00000 226 -1.7701 2.00000 227 -1.7640 2.00000 228 -1.7392 2.00000 229 -1.5502 2.00000 230 -1.5417 2.00000 231 -1.5312 2.00000 232 -1.5172 2.00000 233 -1.4741 2.00000 234 -1.4735 2.00000 235 -1.4211 2.00000 236 -1.3904 2.00000 237 -1.3256 2.00000 238 -1.2952 2.00000 239 -1.2474 2.00000 240 -1.2409 2.00000 241 -1.2094 2.00000 242 -1.2014 2.00000 243 -1.1675 2.00000 244 -1.1571 2.00000 245 -1.1360 2.00000 246 -1.1251 2.00000 247 -1.0647 2.00000 248 -1.0572 2.00000 249 -1.0353 2.00000 250 -1.0105 2.00000 251 -1.0079 2.00000 252 -0.9892 2.00000 253 -0.9493 2.00000 254 -0.9400 2.00000 255 -0.9257 2.00000 256 -0.9159 2.00000 257 -0.9158 2.00000 258 -0.9156 2.00000 259 -0.8847 2.00000 260 -0.8626 2.00000 261 -0.8534 2.00000 262 -0.8519 2.00000 263 -0.8514 2.00000 264 -0.8228 2.00000 265 -0.8090 2.00000 266 -0.7897 2.00000 267 -0.7601 2.00000 268 -0.7505 2.00000 269 -0.7254 2.00000 270 -0.7235 2.00000 271 -0.7036 2.00000 272 -0.6649 2.00000 273 -0.6555 2.00000 274 -0.6500 2.00000 275 -0.6338 2.00000 276 -0.6009 2.00000 277 -0.5566 2.00000 278 -0.4982 2.00000 279 -0.3597 2.00000 280 -0.3560 2.00000 281 5.5144 0.00000 282 5.7055 0.00000 283 5.9531 0.00000 284 6.0027 0.00000 285 6.0599 0.00000 286 6.2145 0.00000 287 6.3807 0.00000 288 6.6979 0.00000 289 6.9941 0.00000 290 7.0185 0.00000 291 7.1787 0.00000 292 7.2203 0.00000 293 7.2447 0.00000 294 7.3062 0.00000 295 7.3361 0.00000 296 7.3708 0.00000 297 7.4007 0.00000 298 7.4071 0.00000 299 7.4633 0.00000 300 7.5781 0.00000 301 7.6098 0.00000 302 7.6520 0.00000 303 7.7689 0.00000 304 7.7752 0.00000 305 7.7797 0.00000 306 7.8461 0.00000 307 7.8717 0.00000 308 7.8870 0.00000 309 7.9207 0.00000 310 7.9924 0.00000 311 7.9935 0.00000 312 8.0640 0.00000 313 8.0808 0.00000 314 8.1191 0.00000 315 8.1344 0.00000 316 8.1445 0.00000 317 8.1629 0.00000 318 8.2296 0.00000 319 8.2474 0.00000 320 8.2664 0.00000 321 8.2922 0.00000 322 8.3339 0.00000 323 8.3845 0.00000 324 8.3977 0.00000 325 8.4131 0.00000 326 8.4324 0.00000 327 8.4806 0.00000 328 8.5377 0.00000 329 8.5648 0.00000 330 8.5895 0.00000 331 8.6145 0.00000 332 8.6524 0.00000 333 8.7086 0.00000 334 8.7566 0.00000 335 8.7851 0.00000 336 8.7929 0.00000 337 8.7941 0.00000 338 8.8595 0.00000 339 8.8644 0.00000 340 8.8961 0.00000 341 8.9161 0.00000 342 8.9167 0.00000 343 8.9173 0.00000 344 9.0572 0.00000 345 9.0676 0.00000 346 9.1087 0.00000 347 9.1709 0.00000 348 9.2158 0.00000 349 9.2426 0.00000 350 9.2557 0.00000 351 9.2674 0.00000 352 9.2678 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.157 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.157 -2.165 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.719 0.000 -0.000 -16.473 0.000 -0.000 -0.001 -0.001 0.000 -16.722 0.001 0.000 -16.476 0.001 -0.001 -0.001 -0.000 0.001 -16.721 -0.000 0.001 -16.475 0.000 0.000 -16.473 0.000 -0.000 -16.224 0.000 -0.000 -0.001 -0.001 0.000 -16.476 0.001 0.000 -16.227 0.001 -0.001 -0.001 -0.000 0.001 -16.475 -0.000 0.001 -16.226 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.001 -0.006 0.226 0.000 0.085 0.014 0.000 -0.073 -0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.426 0.000 0.000 -1.395 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.018 0.085 0.000 3.228 0.003 0.000 -1.237 0.007 0.000 0.000 0.033 -0.013 -0.005 -0.025 0.014 0.000 0.003 3.338 0.000 0.007 -1.330 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.395 0.000 0.000 1.376 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.073 0.000 -1.237 0.007 0.000 1.256 -0.017 0.000 0.000 -0.027 0.014 0.004 0.026 -0.000 0.000 0.007 -1.330 0.000 -0.017 1.332 0.000 0.000 0.014 0.008 0.013 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998831 Edisp (eV): -12.73288 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.12418 1161.12418 1161.12418 Ewald -5441.55779 -8345.52799 -7276.65080 -0.00000 0.00000 392.04555 Hartree 5822.13070 3860.73737 4338.35279 0.00001 -0.00000 261.87538 E(xc) -2509.70573 -2514.17962 -2510.78269 0.00015 0.00002 1.25051 Local -8674.01968 -4014.94720 -5353.11523 0.00173 0.00001 -631.46382 n-local -688.42363 -696.78903 -688.26964 -0.01443 -0.00009 -1.98634 augment 157.39946 170.40335 155.85734 -0.00117 -0.00006 -0.55932 Kinetic 10187.00587 10393.39419 10186.69231 0.06339 0.00125 -21.18827 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83742 -14.95565 -13.64199 -0.00000 0.00000 0.36900 ------------------------------------------------------------------------------------- Total 0.11596 -0.74040 -0.43372 0.00000 0.00000 0.34269 in kB 0.12493 -0.79769 -0.46728 0.00000 0.00000 0.36920 external pressure = -0.38 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.12 direct lattice vectors reciprocal lattice vectors 19.728987485 0.000000000 -0.107521476 0.050712144 -0.062524808 0.004643359 9.864493742 7.996825791 -0.053760738 0.000000000 0.125049617 0.000000000 -0.863497488 0.000000000 9.430632455 0.000578184 0.000000000 0.106090367 length of vectors 19.729280475 12.698832613 9.470082176 0.080638911 0.125049617 0.106091943 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.629E-05 0.482E+02 0.127E+03 0.272E-11 -.488E+02 0.583E+00 0.000E+00 0.497E+00 0.359E-02 0.636E-07 0.127E-02 0.128E+03 -.629E-05 -.482E+02 -.127E+03 -.276E-11 0.488E+02 -.583E+00 0.000E+00 -.497E+00 -.359E-02 -.636E-07 -.127E-02 -.133E+03 0.168E-05 0.586E+02 0.133E+03 -.213E-11 -.588E+02 0.584E+00 0.000E+00 0.138E+00 0.198E-02 -.985E-07 -.206E-03 0.133E+03 -.168E-05 -.586E+02 -.133E+03 0.362E-11 0.588E+02 -.584E+00 0.000E+00 -.138E+00 -.198E-02 0.985E-07 0.206E-03 -.355E+02 -.790E+02 -.635E+02 0.349E+02 0.784E+02 0.640E+02 0.483E+00 0.581E+00 -.462E+00 0.421E-02 -.224E-02 -.710E-03 0.355E+02 -.790E+02 0.635E+02 -.349E+02 0.784E+02 -.640E+02 -.483E+00 0.581E+00 0.462E+00 -.421E-02 -.224E-02 0.710E-03 0.355E+02 0.790E+02 0.635E+02 -.349E+02 -.784E+02 -.640E+02 -.483E+00 -.581E+00 0.462E+00 -.421E-02 0.224E-02 0.710E-03 -.355E+02 0.790E+02 -.635E+02 0.349E+02 -.784E+02 0.640E+02 0.483E+00 -.581E+00 -.462E+00 0.421E-02 0.224E-02 -.710E-03 -.711E-12 -.800E-14 -.219E-11 0.223E-11 0.307E-12 0.456E-11 -.726E-28 0.000E+00 0.505E-28 0.495E-12 0.766E-12 0.702E-12 0.479E-13 0.494E-13 0.101E-13 0.447E-12 -.694E-12 0.519E-12 -.947E-29 0.000E+00 0.000E+00 -.631E-12 -.682E-12 -.454E-12 -.579E-13 -.766E-14 -.272E-13 -.340E-12 -.566E-14 -.231E-12 -.568E-28 0.000E+00 0.000E+00 0.115E-11 0.164E-11 0.990E-12 -.502E-12 -.397E-12 0.186E-11 -.344E-12 0.404E-13 -.581E-12 0.237E-28 0.000E+00 -.126E-28 -.234E-12 -.628E-12 -.265E-12 -.154E+01 0.143E+01 0.207E+01 0.147E+01 -.130E+01 -.244E+01 0.806E-01 -.110E+00 0.373E+00 -.205E-03 -.691E-03 0.138E-02 0.154E+01 0.143E+01 -.207E+01 -.147E+01 -.130E+01 0.244E+01 -.806E-01 -.110E+00 -.373E+00 0.205E-03 -.691E-03 -.138E-02 0.154E+01 -.143E+01 -.207E+01 -.147E+01 0.130E+01 0.244E+01 -.806E-01 0.110E+00 -.373E+00 0.205E-03 0.691E-03 -.138E-02 -.154E+01 -.143E+01 0.207E+01 0.147E+01 0.130E+01 -.244E+01 0.806E-01 0.110E+00 0.373E+00 -.205E-03 0.691E-03 0.138E-02 -.544E+02 0.162E-01 -.346E+01 0.534E+02 -.171E+01 0.417E+01 0.103E+01 0.168E+01 -.717E+00 0.349E-02 -.365E-02 0.125E-02 0.544E+02 0.162E-01 0.346E+01 -.534E+02 -.171E+01 -.417E+01 -.103E+01 0.168E+01 0.717E+00 -.349E-02 -.365E-02 -.125E-02 0.544E+02 -.162E-01 0.346E+01 -.534E+02 0.171E+01 -.417E+01 -.103E+01 -.168E+01 0.717E+00 -.349E-02 0.365E-02 -.125E-02 -.544E+02 -.162E-01 -.346E+01 0.534E+02 0.171E+01 0.417E+01 0.103E+01 -.168E+01 -.717E+00 0.349E-02 0.365E-02 0.125E-02 0.484E+02 0.342E+01 0.111E+02 -.509E+02 -.210E+01 -.111E+02 0.249E+01 -.132E+01 -.290E-01 -.682E-02 -.124E-02 -.136E-03 -.484E+02 0.342E+01 -.111E+02 0.509E+02 -.210E+01 0.111E+02 -.249E+01 -.132E+01 0.290E-01 0.682E-02 -.124E-02 0.136E-03 -.484E+02 -.342E+01 -.111E+02 0.509E+02 0.210E+01 0.111E+02 -.249E+01 0.132E+01 0.290E-01 0.682E-02 0.124E-02 0.136E-03 0.484E+02 -.342E+01 0.111E+02 -.509E+02 0.210E+01 -.111E+02 0.249E+01 0.132E+01 -.290E-01 -.682E-02 0.124E-02 -.136E-03 0.111E+02 -.344E-05 -.538E+02 -.115E+02 -.325E-11 0.540E+02 0.404E+00 0.542E-19 -.234E+00 -.479E-03 0.315E-06 0.967E-03 -.111E+02 0.344E-05 0.538E+02 0.115E+02 0.261E-11 -.540E+02 -.404E+00 -.542E-19 0.234E+00 0.479E-03 -.315E-06 -.967E-03 0.336E+02 0.193E-05 0.733E+02 -.342E+02 -.997E-11 -.738E+02 0.639E+00 0.000E+00 0.539E+00 0.210E-03 -.404E-06 0.562E-04 -.336E+02 -.193E-05 -.733E+02 0.342E+02 0.101E-10 0.738E+02 -.639E+00 0.000E+00 -.539E+00 -.210E-03 0.404E-06 -.562E-04 0.193E+02 -.795E+02 0.295E+02 -.196E+02 0.797E+02 -.298E+02 0.330E+00 -.912E-01 0.279E+00 0.343E-02 -.112E-02 0.852E-03 -.193E+02 -.795E+02 -.295E+02 0.196E+02 0.797E+02 0.298E+02 -.330E+00 -.912E-01 -.279E+00 -.343E-02 -.112E-02 -.852E-03 -.193E+02 0.795E+02 -.295E+02 0.196E+02 -.797E+02 0.298E+02 -.330E+00 0.912E-01 -.279E+00 -.343E-02 0.112E-02 -.852E-03 0.193E+02 0.795E+02 0.295E+02 -.196E+02 -.797E+02 -.298E+02 0.330E+00 0.912E-01 0.279E+00 0.343E-02 0.112E-02 0.852E-03 0.247E+02 -.217E+03 0.963E+02 -.347E+02 0.253E+03 -.116E+03 0.100E+02 -.356E+02 0.195E+02 0.323E-02 -.239E-03 -.161E-02 -.247E+02 -.217E+03 -.963E+02 0.347E+02 0.253E+03 0.116E+03 -.100E+02 -.356E+02 -.195E+02 -.323E-02 -.239E-03 0.161E-02 -.247E+02 0.217E+03 -.963E+02 0.347E+02 -.253E+03 0.116E+03 -.100E+02 0.356E+02 -.195E+02 -.323E-02 0.239E-03 0.161E-02 0.247E+02 0.217E+03 0.963E+02 -.347E+02 -.253E+03 -.116E+03 0.100E+02 0.356E+02 0.195E+02 0.323E-02 0.239E-03 -.161E-02 0.827E+01 0.226E+03 0.112E+03 -.168E+02 -.262E+03 -.133E+03 0.859E+01 0.362E+02 0.218E+02 -.236E-02 -.358E-02 0.470E-03 -.827E+01 0.226E+03 -.112E+03 0.168E+02 -.262E+03 0.133E+03 -.859E+01 0.362E+02 -.218E+02 0.236E-02 -.358E-02 -.469E-03 -.827E+01 -.226E+03 -.112E+03 0.168E+02 0.262E+03 0.133E+03 -.859E+01 -.362E+02 -.218E+02 0.236E-02 0.358E-02 -.470E-03 0.827E+01 -.226E+03 0.112E+03 -.168E+02 0.262E+03 -.133E+03 0.859E+01 -.362E+02 0.218E+02 -.236E-02 0.358E-02 0.469E-03 0.356E+02 0.445E+01 -.233E+03 -.500E+02 -.532E+01 0.274E+03 0.145E+02 0.861E+00 -.414E+02 0.231E-02 -.983E-03 -.950E-03 -.356E+02 0.445E+01 0.233E+03 0.500E+02 -.532E+01 -.274E+03 -.145E+02 0.861E+00 0.414E+02 -.231E-02 -.983E-03 0.950E-03 -.356E+02 -.445E+01 0.233E+03 0.500E+02 0.532E+01 -.274E+03 -.145E+02 -.861E+00 0.414E+02 -.231E-02 0.983E-03 0.950E-03 0.356E+02 -.445E+01 -.233E+03 -.500E+02 0.532E+01 0.274E+03 0.145E+02 -.861E+00 -.414E+02 0.231E-02 0.983E-03 -.950E-03 -.107E+02 -.201E+03 0.106E+03 0.216E+01 0.235E+03 -.124E+03 0.860E+01 -.340E+02 0.177E+02 0.206E-02 -.354E-02 -.353E-02 0.107E+02 -.201E+03 -.106E+03 -.216E+01 0.235E+03 0.124E+03 -.860E+01 -.340E+02 -.177E+02 -.206E-02 -.354E-02 0.353E-02 0.107E+02 0.201E+03 -.106E+03 -.216E+01 -.235E+03 0.124E+03 -.860E+01 0.340E+02 -.177E+02 -.206E-02 0.354E-02 0.353E-02 -.107E+02 0.201E+03 0.106E+03 0.216E+01 -.235E+03 -.124E+03 0.860E+01 0.340E+02 0.177E+02 0.206E-02 0.354E-02 -.353E-02 0.134E+02 0.195E+03 0.106E+03 -.241E+02 -.227E+03 -.124E+03 0.107E+02 0.323E+02 0.174E+02 0.162E-02 -.771E-03 -.458E-03 -.134E+02 0.195E+03 -.106E+03 0.241E+02 -.227E+03 0.124E+03 -.107E+02 0.323E+02 -.174E+02 -.162E-02 -.771E-03 0.458E-03 -.134E+02 -.195E+03 -.106E+03 0.241E+02 0.227E+03 0.124E+03 -.107E+02 -.323E+02 -.174E+02 -.162E-02 0.771E-03 0.458E-03 0.134E+02 -.195E+03 0.106E+03 -.241E+02 0.227E+03 -.124E+03 0.107E+02 -.323E+02 0.174E+02 0.162E-02 0.771E-03 -.458E-03 0.278E+02 -.177E+01 -.220E+03 -.403E+02 0.266E+01 0.259E+03 0.125E+02 -.882E+00 -.391E+02 0.117E-02 -.193E-02 0.303E-02 -.278E+02 -.177E+01 0.220E+03 0.403E+02 0.266E+01 -.259E+03 -.125E+02 -.882E+00 0.391E+02 -.117E-02 -.193E-02 -.303E-02 -.278E+02 0.177E+01 0.220E+03 0.403E+02 -.266E+01 -.259E+03 -.125E+02 0.882E+00 0.391E+02 -.117E-02 0.193E-02 -.303E-02 0.278E+02 0.177E+01 -.220E+03 -.403E+02 -.266E+01 0.259E+03 0.125E+02 0.882E+00 -.391E+02 0.117E-02 0.193E-02 0.303E-02 -.246E+03 -.498E+02 -.110E+02 0.286E+03 0.564E+02 0.149E+02 -.404E+02 -.663E+01 -.384E+01 0.307E-02 -.102E-02 0.113E-03 0.246E+03 -.498E+02 0.110E+02 -.286E+03 0.564E+02 -.149E+02 0.404E+02 -.663E+01 0.384E+01 -.307E-02 -.102E-02 -.113E-03 0.246E+03 0.498E+02 0.110E+02 -.286E+03 -.564E+02 -.149E+02 0.404E+02 0.663E+01 0.384E+01 -.307E-02 0.102E-02 -.113E-03 -.246E+03 0.498E+02 -.110E+02 0.286E+03 -.564E+02 0.149E+02 -.404E+02 0.663E+01 -.384E+01 0.307E-02 0.102E-02 0.113E-03 -.273E+03 0.195E+02 -.132E+01 0.320E+03 -.210E+02 0.202E+01 -.471E+02 0.151E+01 -.717E+00 0.671E-02 0.210E-02 -.228E-02 0.273E+03 0.195E+02 0.132E+01 -.320E+03 -.210E+02 -.202E+01 0.471E+02 0.151E+01 0.717E+00 -.672E-02 0.210E-02 0.228E-02 0.273E+03 -.195E+02 0.132E+01 -.320E+03 0.210E+02 -.202E+01 0.471E+02 -.151E+01 0.717E+00 -.671E-02 -.210E-02 0.228E-02 -.273E+03 -.195E+02 -.132E+01 0.320E+03 0.210E+02 0.202E+01 -.471E+02 -.151E+01 -.717E+00 0.672E-02 -.210E-02 -.228E-02 -.757E+01 -.299E-05 -.117E+03 -.737E+01 -.180E-11 0.849E+02 0.149E+02 0.000E+00 0.321E+02 0.226E-02 -.413E-06 0.645E-02 0.757E+01 0.299E-05 0.117E+03 0.737E+01 -.942E-12 -.849E+02 -.149E+02 0.000E+00 -.321E+02 -.226E-02 0.413E-06 -.645E-02 -.136E+01 0.786E-05 -.104E+03 -.198E+01 -.327E-11 0.706E+02 0.333E+01 0.000E+00 0.332E+02 0.152E-02 0.526E-08 -.128E-02 0.136E+01 -.786E-05 0.104E+03 0.198E+01 0.653E-11 -.706E+02 -.333E+01 0.000E+00 -.332E+02 -.152E-02 -.525E-08 0.128E-02 0.221E+02 0.526E+02 0.671E+00 -.281E+02 -.201E+02 -.987E+01 0.602E+01 -.326E+02 0.922E+01 -.277E-02 -.875E-03 -.162E-02 -.221E+02 0.526E+02 -.671E+00 0.281E+02 -.201E+02 0.987E+01 -.602E+01 -.326E+02 -.922E+01 0.277E-02 -.877E-03 0.162E-02 -.221E+02 -.526E+02 -.671E+00 0.281E+02 0.201E+02 0.987E+01 -.602E+01 0.326E+02 -.922E+01 0.277E-02 0.875E-03 0.162E-02 0.221E+02 -.526E+02 0.671E+00 -.281E+02 0.201E+02 -.987E+01 0.602E+01 0.326E+02 0.922E+01 -.277E-02 0.877E-03 -.162E-02 0.198E+02 -.109E+03 0.142E+03 -.566E+02 0.104E+03 -.158E+03 0.368E+02 0.548E+01 0.159E+02 0.188E-02 -.279E-03 0.562E-03 -.198E+02 -.109E+03 -.142E+03 0.566E+02 0.104E+03 0.158E+03 -.368E+02 0.548E+01 -.159E+02 -.188E-02 -.279E-03 -.562E-03 -.198E+02 0.109E+03 -.142E+03 0.566E+02 -.104E+03 0.158E+03 -.368E+02 -.548E+01 -.159E+02 -.188E-02 0.279E-03 -.562E-03 0.198E+02 0.109E+03 0.142E+03 -.566E+02 -.104E+03 -.158E+03 0.368E+02 -.548E+01 0.159E+02 0.188E-02 0.279E-03 0.562E-03 0.251E+02 0.110E+03 0.948E+02 -.625E+02 -.993E+02 -.953E+02 0.374E+02 -.111E+02 0.498E+00 0.483E-03 -.221E-02 -.271E-02 -.251E+02 0.110E+03 -.948E+02 0.625E+02 -.993E+02 0.953E+02 -.374E+02 -.111E+02 -.498E+00 -.483E-03 -.221E-02 0.271E-02 -.251E+02 -.110E+03 -.948E+02 0.625E+02 0.993E+02 0.953E+02 -.374E+02 0.111E+02 -.498E+00 -.483E-03 0.221E-02 0.271E-02 0.251E+02 -.110E+03 0.948E+02 -.625E+02 0.993E+02 -.953E+02 0.374E+02 0.111E+02 0.498E+00 0.483E-03 0.221E-02 -.271E-02 -.186E+02 0.343E+02 -.288E+02 0.400E+02 -.125E+02 0.418E+02 -.213E+02 -.219E+02 -.130E+02 0.258E-02 0.750E-03 -.161E-02 0.186E+02 0.343E+02 0.288E+02 -.400E+02 -.125E+02 -.418E+02 0.213E+02 -.219E+02 0.130E+02 -.258E-02 0.750E-03 0.161E-02 0.186E+02 -.343E+02 0.288E+02 -.400E+02 0.125E+02 -.418E+02 0.213E+02 0.219E+02 0.130E+02 -.258E-02 -.750E-03 0.161E-02 -.186E+02 -.343E+02 -.288E+02 0.400E+02 0.125E+02 0.418E+02 -.213E+02 0.219E+02 -.130E+02 0.258E-02 -.750E-03 -.161E-02 0.343E+02 -.189E-05 -.492E+02 -.624E+02 0.244E-11 0.264E+02 0.281E+02 0.000E+00 0.227E+02 0.170E-02 0.455E-06 -.132E-02 -.343E+02 0.189E-05 0.492E+02 0.624E+02 -.316E-11 -.264E+02 -.281E+02 0.000E+00 -.227E+02 -.170E-02 -.455E-06 0.132E-02 -.730E+02 -.883E-05 -.343E+02 0.809E+02 -.477E-12 0.356E+02 -.791E+01 0.000E+00 -.124E+01 -.471E-03 -.718E-07 0.488E-03 0.730E+02 0.883E-05 0.343E+02 -.809E+02 0.170E-12 -.356E+02 0.791E+01 0.000E+00 0.124E+01 0.471E-03 0.718E-07 -.488E-03 0.301E+02 -.555E-06 -.927E+02 -.339E+02 -.236E-12 0.100E+03 0.384E+01 0.000E+00 -.754E+01 0.503E-03 -.370E-07 0.301E-03 -.301E+02 0.555E-06 0.927E+02 0.339E+02 -.125E-12 -.100E+03 -.384E+01 0.000E+00 0.754E+01 -.503E-03 0.370E-07 -.301E-03 -.523E+02 0.562E-06 -.394E+02 0.590E+02 0.200E-12 0.424E+02 -.668E+01 0.000E+00 -.299E+01 0.684E-03 0.117E-07 -.163E-03 0.523E+02 -.562E-06 0.394E+02 -.590E+02 -.415E-13 -.424E+02 0.668E+01 0.000E+00 0.299E+01 -.684E-03 -.117E-07 0.163E-03 0.496E+02 0.304E-05 -.873E+02 -.549E+02 -.446E-12 0.939E+02 0.533E+01 -.424E-21 -.654E+01 -.114E-03 -.229E-07 -.260E-03 -.496E+02 -.304E-05 0.873E+02 0.549E+02 0.133E-11 -.939E+02 -.533E+01 0.424E-21 0.654E+01 0.114E-03 0.229E-07 0.260E-03 -.358E+02 0.276E+02 -.483E+02 0.402E+02 -.296E+02 0.534E+02 -.435E+01 0.195E+01 -.515E+01 -.400E-03 0.407E-04 -.257E-03 0.358E+02 0.276E+02 0.483E+02 -.402E+02 -.296E+02 -.534E+02 0.435E+01 0.195E+01 0.515E+01 0.400E-03 0.407E-04 0.257E-03 0.358E+02 -.276E+02 0.483E+02 -.402E+02 0.296E+02 -.534E+02 0.435E+01 -.195E+01 0.515E+01 0.400E-03 -.407E-04 0.257E-03 -.358E+02 -.276E+02 -.483E+02 0.402E+02 0.296E+02 0.534E+02 -.435E+01 -.195E+01 -.515E+01 -.400E-03 -.407E-04 -.257E-03 0.383E+02 0.660E+02 0.217E+02 -.423E+02 -.722E+02 -.237E+02 0.395E+01 0.617E+01 0.208E+01 -.494E-04 0.312E-03 -.137E-03 -.383E+02 0.660E+02 -.217E+02 0.423E+02 -.722E+02 0.237E+02 -.395E+01 0.617E+01 -.208E+01 0.489E-04 0.312E-03 0.136E-03 -.383E+02 -.660E+02 -.217E+02 0.423E+02 0.722E+02 0.237E+02 -.395E+01 -.617E+01 -.208E+01 0.494E-04 -.312E-03 0.137E-03 0.383E+02 -.660E+02 0.217E+02 -.423E+02 0.722E+02 -.237E+02 0.395E+01 -.617E+01 0.208E+01 -.489E-04 -.312E-03 -.136E-03 -.613E+02 -.170E+02 0.487E+02 0.682E+02 0.165E+02 -.528E+02 -.683E+01 0.640E+00 0.404E+01 0.564E-03 -.117E-03 0.555E-04 0.613E+02 -.170E+02 -.487E+02 -.682E+02 0.165E+02 0.528E+02 0.683E+01 0.640E+00 -.404E+01 -.564E-03 -.117E-03 -.555E-04 0.613E+02 0.170E+02 -.487E+02 -.682E+02 -.165E+02 0.528E+02 0.683E+01 -.640E+00 -.404E+01 -.564E-03 0.117E-03 -.555E-04 -.613E+02 0.170E+02 0.487E+02 0.682E+02 -.165E+02 -.528E+02 -.683E+01 -.640E+00 0.404E+01 0.564E-03 0.117E-03 0.555E-04 -.241E+02 -.459E+02 -.243E+02 0.259E+02 0.495E+02 0.311E+02 -.181E+01 -.357E+01 -.678E+01 0.445E-03 -.937E-04 0.424E-03 0.241E+02 -.459E+02 0.243E+02 -.259E+02 0.495E+02 -.311E+02 0.181E+01 -.357E+01 0.678E+01 -.445E-03 -.937E-04 -.424E-03 0.241E+02 0.459E+02 0.243E+02 -.259E+02 -.495E+02 -.311E+02 0.181E+01 0.357E+01 0.678E+01 -.445E-03 0.937E-04 -.424E-03 -.241E+02 0.459E+02 -.243E+02 0.259E+02 -.495E+02 0.311E+02 -.181E+01 0.357E+01 -.678E+01 0.445E-03 0.937E-04 0.424E-03 -.497E+02 0.230E+02 0.644E+02 0.549E+02 -.226E+02 -.709E+02 -.524E+01 -.370E+00 0.653E+01 -.149E-03 -.195E-03 0.130E-03 0.497E+02 0.230E+02 -.644E+02 -.549E+02 -.226E+02 0.709E+02 0.524E+01 -.370E+00 -.653E+01 0.149E-03 -.195E-03 -.130E-03 0.497E+02 -.230E+02 -.644E+02 -.549E+02 0.226E+02 0.709E+02 0.524E+01 0.370E+00 -.653E+01 0.149E-03 0.195E-03 -.130E-03 -.497E+02 -.230E+02 0.644E+02 0.549E+02 0.226E+02 -.709E+02 -.524E+01 0.370E+00 0.653E+01 -.149E-03 0.195E-03 0.130E-03 -.348E+02 0.545E+02 -.234E+02 0.381E+02 -.590E+02 0.293E+02 -.323E+01 0.449E+01 -.591E+01 -.183E-03 0.920E-04 -.958E-03 0.348E+02 0.545E+02 0.234E+02 -.381E+02 -.590E+02 -.293E+02 0.323E+01 0.449E+01 0.591E+01 0.183E-03 0.920E-04 0.958E-03 0.348E+02 -.545E+02 0.234E+02 -.381E+02 0.590E+02 -.293E+02 0.323E+01 -.449E+01 0.591E+01 0.183E-03 -.920E-04 0.958E-03 -.348E+02 -.545E+02 -.234E+02 0.381E+02 0.590E+02 0.293E+02 -.323E+01 -.449E+01 -.591E+01 -.183E-03 -.920E-04 -.958E-03 -.239E+01 0.801E+02 -.270E+01 0.303E+01 -.878E+02 0.207E+01 -.684E+00 0.764E+01 0.627E+00 0.205E-03 0.577E-04 -.382E-04 0.239E+01 0.801E+02 0.270E+01 -.303E+01 -.878E+02 -.207E+01 0.684E+00 0.764E+01 -.627E+00 -.205E-03 0.577E-04 0.382E-04 0.239E+01 -.801E+02 0.270E+01 -.303E+01 0.878E+02 -.207E+01 0.684E+00 -.764E+01 -.627E+00 -.205E-03 -.577E-04 0.382E-04 -.239E+01 -.801E+02 -.270E+01 0.303E+01 0.878E+02 0.207E+01 -.684E+00 -.764E+01 0.627E+00 0.205E-03 -.577E-04 -.382E-04 0.451E+02 -.112E+02 0.211E+02 -.519E+02 0.130E+02 -.249E+02 0.672E+01 -.183E+01 0.379E+01 0.491E-03 0.742E-05 0.290E-03 -.451E+02 -.112E+02 -.211E+02 0.519E+02 0.130E+02 0.249E+02 -.672E+01 -.183E+01 -.379E+01 -.491E-03 0.752E-05 -.290E-03 -.451E+02 0.112E+02 -.211E+02 0.519E+02 -.130E+02 0.249E+02 -.672E+01 0.183E+01 -.379E+01 -.491E-03 -.742E-05 -.290E-03 0.451E+02 0.112E+02 0.211E+02 -.519E+02 -.130E+02 -.249E+02 0.672E+01 0.183E+01 0.379E+01 0.491E-03 -.752E-05 0.290E-03 -.592E+02 -.264E-05 0.158E+02 0.662E+02 0.473E-12 -.183E+02 -.705E+01 0.000E+00 0.244E+01 0.422E-03 0.106E-06 -.825E-04 0.592E+02 0.264E-05 -.158E+02 -.662E+02 -.602E-12 0.183E+02 0.705E+01 0.000E+00 -.244E+01 -.422E-03 -.106E-06 0.825E-04 0.133E+02 -.514E-06 -.791E+02 -.137E+02 -.157E-13 0.873E+02 0.422E+00 0.000E+00 -.811E+01 0.390E-03 -.845E-07 -.421E-04 -.133E+02 0.514E-06 0.791E+02 0.137E+02 -.808E-13 -.873E+02 -.422E+00 0.000E+00 0.811E+01 -.390E-03 0.845E-07 0.421E-04 ----------------------------------------------------------------------------------------------- -.175E-09 -.158E-09 -.612E-11 -.259E-12 -.462E-12 -.270E-12 0.222E-13 -.107E-13 -.355E-14 0.358E-10 0.167E-10 -.317E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37722 0.00000 3.90696 -0.001977 0.000000 -0.006107 5.48827 0.00000 5.41615 0.001977 0.000000 0.006107 2.97088 0.00000 8.71927 -0.002708 0.000000 0.017183 15.89461 0.00000 0.60384 0.002708 0.000000 -0.017183 22.84626 4.95928 7.82111 0.004214 0.006242 -0.006661 15.74822 4.95928 1.39448 -0.004214 0.006242 0.006661 5.88373 3.03755 1.44824 -0.004214 -0.006242 0.006661 12.98176 3.03755 7.87487 0.004214 -0.006242 -0.006661 9.43274 0.00000 4.66156 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.50050 3.99841 4.68844 -0.000000 0.000000 -0.000000 14.36499 3.99841 4.63468 -0.000000 0.000000 -0.000000 19.54062 4.00582 2.21430 0.007285 -0.005385 0.011040 19.05385 4.00582 7.00129 -0.007285 -0.005385 -0.011040 9.18936 3.99101 7.05505 -0.007285 0.005385 -0.011040 9.67613 3.99101 2.26807 0.007285 0.005385 0.011040 21.18882 5.28346 4.74812 -0.010681 -0.029120 0.007825 17.40566 5.28346 4.46747 0.010681 -0.029120 -0.007825 7.54117 2.71337 4.52123 0.010681 0.029120 -0.007825 11.32432 2.71337 4.80188 -0.010681 0.029120 0.007825 16.93786 2.72944 9.22704 -0.045599 -0.008907 0.002819 21.65662 2.72944 -0.01145 0.045599 -0.008907 -0.002819 11.79212 5.26739 0.04231 0.045599 0.008907 -0.002819 7.07337 5.26739 9.28080 -0.045599 0.008907 0.002819 3.88493 0.00000 2.51202 0.006212 0.000000 -0.000586 14.98056 0.00000 6.81109 -0.006212 0.000000 0.000586 2.23250 0.00000 5.66519 0.001126 0.000000 0.002729 16.63299 0.00000 3.65792 -0.001126 0.000000 -0.002729 23.23573 6.19805 1.18314 -0.004800 0.011062 -0.009486 15.35875 6.19805 8.03244 0.004800 0.011062 0.009486 5.49425 1.79878 8.08621 0.004800 -0.011062 0.009486 13.37124 1.79878 1.23691 -0.004800 -0.011062 -0.009486 20.32531 3.85877 8.57120 -0.008534 -0.021144 0.017269 18.26916 3.85877 0.64439 0.008534 -0.021144 -0.017269 8.40467 4.13806 0.69815 0.008534 0.021144 -0.017269 10.46082 4.13806 8.62497 -0.008534 0.021144 0.017269 20.78019 4.15649 3.87782 0.012459 0.013303 0.025143 17.81429 4.15649 5.33776 -0.012459 0.013303 -0.025143 7.94979 3.84034 5.39153 -0.012459 -0.013303 -0.025143 10.91570 3.84034 3.93159 0.012459 -0.013303 0.025143 20.60734 5.12114 6.09396 0.013014 -0.002675 -0.016803 17.98713 5.12114 3.12163 -0.013014 -0.002675 0.016803 8.12264 2.87569 3.17539 -0.013014 0.002675 0.016803 10.74285 2.87569 6.14772 0.013014 0.002675 -0.016803 20.74333 6.58042 4.13301 -0.007225 0.009315 -0.004904 17.85115 6.58042 5.08258 0.007225 0.009315 0.004904 7.98665 1.41640 5.13634 0.007225 -0.009315 0.004904 10.87884 1.41640 4.18677 -0.007225 -0.009315 -0.004904 20.27573 1.43881 8.83075 0.000025 0.045344 0.029944 18.31874 1.43881 0.38484 -0.000025 0.045344 -0.029944 8.45425 6.55802 0.43860 -0.000025 -0.045344 -0.029944 10.41124 6.55802 8.88451 0.000025 -0.045344 0.029944 21.12419 2.91765 1.37076 -0.000337 -0.009336 -0.028087 17.47029 2.91765 7.84483 0.000337 -0.009336 0.028087 7.60580 5.07918 7.89859 0.000337 0.009336 0.028087 11.25969 5.07918 1.42452 -0.000337 0.009336 -0.028087 22.67513 5.35935 4.85063 -0.013298 -0.010623 0.006822 15.91935 5.35935 4.36496 0.013298 -0.010623 -0.006822 6.05486 2.63748 4.41872 0.013298 0.010623 -0.006822 12.81063 2.63748 4.90439 -0.013298 0.010623 0.006822 3.39800 2.67912 0.10805 -0.031394 -0.003985 0.008913 15.46749 2.67912 9.21506 0.031394 -0.003985 -0.008913 25.33199 5.31771 9.16130 0.031394 0.003985 -0.008913 13.26249 5.31771 0.05429 -0.031394 0.003985 0.008913 0.72238 0.00000 1.95238 -0.019494 0.000000 -0.046038 18.14311 0.00000 7.37073 0.019494 0.000000 0.046038 9.96280 0.00000 6.62073 -0.011743 0.000000 -0.005509 8.90269 0.00000 2.70238 0.011743 0.000000 0.005509 3.56897 2.75497 6.06608 0.003681 0.001933 -0.006178 15.29652 2.75497 3.25703 -0.003681 0.001933 0.006178 25.16102 5.24186 3.20327 -0.003681 -0.001933 0.006178 13.43346 5.24186 6.01232 0.003681 -0.001933 -0.006178 20.24349 5.81317 1.50100 -0.007646 -0.019802 -0.033950 18.35099 5.81317 7.71459 0.007646 -0.019802 0.033950 8.48650 2.18365 7.76835 0.007646 0.019802 0.033950 10.37899 2.18365 1.55476 -0.007646 0.019802 -0.033950 19.73172 2.23799 6.15337 -0.001107 0.013577 -0.007081 18.86275 2.23799 3.06222 0.001107 0.013577 0.007081 8.99826 5.75883 3.11598 0.001107 -0.013577 0.007081 9.86723 5.75883 6.20713 -0.001107 -0.013577 -0.007081 3.60277 2.99026 3.15410 -0.001113 -0.018673 0.000081 15.26272 2.99026 6.16901 0.001113 -0.018673 -0.000081 25.12721 5.00657 6.11525 0.001113 0.018673 -0.000081 13.46727 5.00657 3.10034 -0.001113 0.018673 0.000081 12.20820 0.00000 7.92939 -0.008092 0.000000 -0.004349 6.65729 0.00000 1.39372 0.008092 0.000000 0.004349 1.69113 0.00000 2.12158 0.008662 0.000000 0.040529 17.17436 0.00000 7.20153 -0.008662 0.000000 -0.040529 0.29253 0.00000 2.82401 0.001917 0.000000 -0.000269 18.57296 0.00000 6.49910 -0.001917 0.000000 0.000269 10.86941 0.00000 7.04205 0.020978 0.000000 -0.025052 7.99608 0.00000 2.28106 -0.020978 0.000000 0.025052 9.35261 0.00000 7.37675 -0.000197 0.000000 0.000379 9.51288 0.00000 1.94636 0.000197 0.000000 -0.000379 4.18900 2.45329 6.79925 0.022691 -0.009134 -0.013835 14.67649 2.45329 2.52386 -0.022691 -0.009134 0.013835 24.54099 5.54354 2.47010 -0.022691 0.009134 0.013835 14.05349 5.54354 6.74549 0.022691 0.009134 -0.013835 3.06743 1.93902 5.80479 -0.002592 0.003487 0.012997 15.79806 1.93902 3.51832 0.002592 0.003487 -0.012997 25.66256 6.05780 3.46456 0.002592 -0.003487 -0.012997 12.93192 6.05780 5.75103 -0.002592 -0.003487 0.012997 21.10144 5.73662 1.02069 0.020751 0.016944 0.012065 17.49304 5.73662 8.19489 -0.020751 0.016944 -0.012065 7.62855 2.26020 8.24866 -0.020751 -0.016944 -0.012065 11.23694 2.26020 1.07446 0.020751 -0.016944 0.012065 20.49194 6.25643 2.34837 0.001979 0.026299 0.024683 18.10254 6.25643 6.86722 -0.001979 0.026299 -0.024683 8.23805 1.74040 6.92098 -0.001979 -0.026299 -0.024683 10.62744 1.74040 2.40213 0.001979 -0.026299 0.024683 20.36060 2.27466 5.40870 -0.006091 0.001569 -0.034900 18.23387 2.27466 3.80689 0.006091 0.001569 0.034900 8.36938 5.72217 3.86065 0.006091 -0.001569 0.034900 10.49611 5.72217 5.46246 -0.006091 -0.001569 -0.034900 20.14737 1.69315 6.85888 0.001170 -0.003455 0.000255 18.44710 1.69315 2.35670 -0.001170 -0.003455 -0.000255 8.58261 6.30368 2.41047 -0.001170 0.003455 -0.000255 10.28288 6.30368 6.91265 0.001170 0.003455 0.000255 3.68308 2.00697 3.06740 -0.007665 0.020535 0.010296 15.18241 2.00697 6.25571 0.007665 0.020535 -0.010296 25.04691 5.98985 6.20195 0.007665 -0.020535 -0.010296 13.54757 5.98985 3.01364 -0.007665 -0.020535 0.010296 22.49208 3.20502 2.57190 -0.005389 -0.011792 0.007767 16.10239 3.20502 6.64369 0.005389 -0.011792 -0.007767 6.23790 4.79181 6.69745 0.005389 0.011792 -0.007767 12.62759 4.79181 2.62566 -0.005389 0.011792 0.007767 13.15600 0.00000 7.63309 0.016095 0.000000 -0.007477 5.70949 0.00000 1.69002 -0.016095 0.000000 0.007477 12.18370 0.00000 8.91074 0.015598 0.000000 -0.001226 6.68179 0.00000 0.41237 -0.015598 0.000000 0.001226 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1928619539 eV energy without entropy= -689.1928619539 energy(sigma->0) = -689.19286195 d Force = 0.1745479E-02[ 0.136E-02, 0.213E-02] d Energy = 0.1871381E-02-0.126E-03 d Force =-0.9086923E+00[-0.909E+00,-0.909E+00] d Ewald = 0.3488649E+00-0.126E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001871 1 .order -0.001843 -0.002240 -0.001447 (g-gl).g = 0.905E-02 g.g = 0.897E-02 gl.gl = 0.819E-02 g(Force) = 0.840E-02 g(Stress)= 0.579E-03 ortho = 0.171E-04 gamma = 1.10592 trial = 0.24907 opt step = 0.70351 (harmonic = 0.70351) maximal distance =0.00576762 next E = -689.194154 (d E = -0.00316) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4334181E-02 (-0.9476549E-01) number of electron 559.9999902 magnetization augmentation part 35.0950832 magnetization free energy = -0.676455653006E+03 energy without entropy= -0.676455653006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1574661E-02 (-0.2231064E-02) number of electron 559.9999902 magnetization augmentation part 35.1048066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9975 0.9975 free energy = -0.676457227667E+03 energy without entropy= -0.676457227667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1355508E-03 (-0.5381861E-04) number of electron 559.9999902 magnetization augmentation part 35.1067803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3403 1.1141 1.5665 free energy = -0.676457092116E+03 energy without entropy= -0.676457092116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2119379E-04 (-0.2264716E-04) number of electron 559.9999902 magnetization augmentation part 35.1053221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3823 2.1242 1.0113 1.0113 free energy = -0.676457070923E+03 energy without entropy= -0.676457070923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.6757240E-05 (-0.3390445E-05) number of electron 559.9999902 magnetization augmentation part 35.1053221 magnetization free energy = -0.676457077680E+03 energy without entropy= -0.676457077680E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2350 2 -35.2350 3 -34.9117 4 -34.9117 5 -34.8134 6 -34.8134 7 -34.8134 8 -34.8134 9 -38.8766 10 -38.9582 11 -38.8273 12 -38.8273 13 -38.8269 14 -38.8269 15 -38.8269 16 -38.8269 17 -95.0081 18 -95.0081 19 -95.0081 20 -95.0081 21 -94.7074 22 -94.7074 23 -94.7074 24 -94.7074 25 -93.7454 26 -93.7454 27 -93.1992 28 -93.1992 29 -93.0654 30 -93.0654 31 -93.0654 32 -93.0654 33 -74.2902 34 -74.2902 35 -74.2902 36 -74.2902 37 -74.5310 38 -74.5310 39 -74.5310 40 -74.5310 41 -74.4868 42 -74.4868 43 -74.4868 44 -74.4868 45 -74.6806 46 -74.6806 47 -74.6806 48 -74.6806 49 -74.4322 50 -74.4322 51 -74.4322 52 -74.4322 53 -74.3686 54 -74.3686 55 -74.3686 56 -74.3686 57 -74.5925 58 -74.5925 59 -74.5925 60 -74.5925 61 -74.0445 62 -74.0445 63 -74.0445 64 -74.0445 65 -75.0134 66 -75.0134 67 -74.6471 68 -74.6471 69 -74.9196 70 -74.9196 71 -74.9196 72 -74.9196 73 -74.7380 74 -74.7380 75 -74.7380 76 -74.7380 77 -75.2149 78 -75.2149 79 -75.2149 80 -75.2149 81 -74.9419 82 -74.9419 83 -74.9419 84 -74.9419 85 -74.9155 86 -74.9155 87 -38.5138 88 -38.5138 89 -38.9158 90 -38.9158 91 -37.7869 92 -37.7869 93 -38.7391 94 -38.7391 95 -38.0616 96 -38.0615 97 -38.0616 98 -38.0615 99 -38.3818 100 -38.3819 101 -38.3818 102 -38.3819 103 -38.1794 104 -38.1794 105 -38.1794 106 -38.1794 107 -38.3366 108 -38.3366 109 -38.3366 110 -38.3366 111 -38.9180 112 -38.9179 113 -38.9180 114 -38.9179 115 -38.6980 116 -38.6980 117 -38.6980 118 -38.6980 119 -38.4294 120 -38.4294 121 -38.4294 122 -38.4294 123 -38.2406 124 -38.2406 125 -38.2406 126 -38.2406 127 -38.4056 128 -38.4056 129 -38.5545 130 -38.5545 E-fermi : -0.0350 XC(G=0): -8.6739 alpha+bet : -7.9246 Fermi energy: -0.0349714462 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9601 2.00000 2 -27.9601 2.00000 3 -27.6539 2.00000 4 -27.6538 2.00000 5 -27.5512 2.00000 6 -27.5511 2.00000 7 -27.5448 2.00000 8 -27.5447 2.00000 9 -23.4620 2.00000 10 -23.4525 2.00000 11 -23.3941 2.00000 12 -23.3909 2.00000 13 -23.1264 2.00000 14 -23.1208 2.00000 15 -23.0661 2.00000 16 -23.0612 2.00000 17 -19.9728 2.00000 18 -19.9353 2.00000 19 -19.9204 2.00000 20 -19.8787 2.00000 21 -19.7681 2.00000 22 -19.7451 2.00000 23 -19.7262 2.00000 24 -19.7259 2.00000 25 -19.6781 2.00000 26 -19.6526 2.00000 27 -19.6299 2.00000 28 -19.6286 2.00000 29 -19.5630 2.00000 30 -19.5591 2.00000 31 -19.5474 2.00000 32 -19.5440 2.00000 33 -19.5340 2.00000 34 -19.5266 2.00000 35 -19.4845 2.00000 36 -19.4763 2.00000 37 -19.3039 2.00000 38 -19.2687 2.00000 39 -19.2215 2.00000 40 -19.2214 2.00000 41 -19.2043 2.00000 42 -19.1950 2.00000 43 -19.1860 2.00000 44 -19.1738 2.00000 45 -19.1723 2.00000 46 -19.1703 2.00000 47 -19.1124 2.00000 48 -19.0895 2.00000 49 -19.0866 2.00000 50 -19.0454 2.00000 51 -18.9726 2.00000 52 -18.9354 2.00000 53 -18.9352 2.00000 54 -18.9255 2.00000 55 -18.8881 2.00000 56 -18.8755 2.00000 57 -18.8708 2.00000 58 -18.8675 2.00000 59 -18.8368 2.00000 60 -18.8139 2.00000 61 -18.7795 2.00000 62 -18.7525 2.00000 63 -13.4173 2.00000 64 -13.4158 2.00000 65 -12.8421 2.00000 66 -12.8356 2.00000 67 -12.7915 2.00000 68 -12.7879 2.00000 69 -12.7033 2.00000 70 -12.7005 2.00000 71 -11.4744 2.00000 72 -11.4743 2.00000 73 -11.4668 2.00000 74 -11.4644 2.00000 75 -11.4352 2.00000 76 -11.4352 2.00000 77 -11.1902 2.00000 78 -11.1857 2.00000 79 -11.1660 2.00000 80 -11.1607 2.00000 81 -11.1580 2.00000 82 -11.1554 2.00000 83 -11.1328 2.00000 84 -11.1268 2.00000 85 -11.1026 2.00000 86 -11.0981 2.00000 87 -11.0708 2.00000 88 -11.0672 2.00000 89 -11.0489 2.00000 90 -11.0437 2.00000 91 -11.0417 2.00000 92 -11.0415 2.00000 93 -11.0307 2.00000 94 -11.0283 2.00000 95 -9.4750 2.00000 96 -9.2998 2.00000 97 -9.2716 2.00000 98 -9.0957 2.00000 99 -9.0832 2.00000 100 -8.8396 2.00000 101 -8.8340 2.00000 102 -8.6837 2.00000 103 -8.0361 2.00000 104 -7.8692 2.00000 105 -7.8419 2.00000 106 -7.6993 2.00000 107 -7.6977 2.00000 108 -7.6646 2.00000 109 -7.6252 2.00000 110 -7.5937 2.00000 111 -7.5781 2.00000 112 -7.4973 2.00000 113 -7.4750 2.00000 114 -7.4430 2.00000 115 -7.4231 2.00000 116 -7.4209 2.00000 117 -7.3915 2.00000 118 -7.3311 2.00000 119 -7.3104 2.00000 120 -7.2821 2.00000 121 -7.2776 2.00000 122 -7.2111 2.00000 123 -7.1841 2.00000 124 -7.0657 2.00000 125 -7.0234 2.00000 126 -6.9789 2.00000 127 -6.9717 2.00000 128 -6.8621 2.00000 129 -6.7882 2.00000 130 -6.7555 2.00000 131 -6.6533 2.00000 132 -6.6526 2.00000 133 -6.6358 2.00000 134 -6.5950 2.00000 135 -6.5697 2.00000 136 -6.5166 2.00000 137 -6.3831 2.00000 138 -6.3682 2.00000 139 -6.3567 2.00000 140 -6.2446 2.00000 141 -6.2243 2.00000 142 -6.2121 2.00000 143 -6.0960 2.00000 144 -6.0856 2.00000 145 -5.9510 2.00000 146 -5.9494 2.00000 147 -5.7597 2.00000 148 -5.7165 2.00000 149 -5.3380 2.00000 150 -5.3012 2.00000 151 -5.1519 2.00000 152 -5.1237 2.00000 153 -4.9384 2.00000 154 -4.8611 2.00000 155 -4.8587 2.00000 156 -4.8358 2.00000 157 -4.7766 2.00000 158 -4.6660 2.00000 159 -4.5905 2.00000 160 -4.5750 2.00000 161 -4.5587 2.00000 162 -4.4842 2.00000 163 -4.4409 2.00000 164 -4.4033 2.00000 165 -4.3357 2.00000 166 -4.2984 2.00000 167 -4.1419 2.00000 168 -4.1295 2.00000 169 -3.8140 2.00000 170 -3.7546 2.00000 171 -3.7397 2.00000 172 -3.6944 2.00000 173 -3.6504 2.00000 174 -3.6055 2.00000 175 -3.5356 2.00000 176 -3.5033 2.00000 177 -3.4714 2.00000 178 -3.4586 2.00000 179 -3.4172 2.00000 180 -3.3580 2.00000 181 -3.2790 2.00000 182 -3.2592 2.00000 183 -3.2561 2.00000 184 -3.2455 2.00000 185 -3.2036 2.00000 186 -3.1863 2.00000 187 -3.1751 2.00000 188 -3.1378 2.00000 189 -3.1340 2.00000 190 -3.1047 2.00000 191 -3.0606 2.00000 192 -2.9919 2.00000 193 -2.9766 2.00000 194 -2.9675 2.00000 195 -2.9161 2.00000 196 -2.8614 2.00000 197 -2.8420 2.00000 198 -2.8341 2.00000 199 -2.8296 2.00000 200 -2.7607 2.00000 201 -2.7557 2.00000 202 -2.6861 2.00000 203 -2.5919 2.00000 204 -2.5827 2.00000 205 -2.5662 2.00000 206 -2.5422 2.00000 207 -2.5326 2.00000 208 -2.5074 2.00000 209 -2.4109 2.00000 210 -2.3906 2.00000 211 -2.3267 2.00000 212 -2.2754 2.00000 213 -2.2753 2.00000 214 -2.2435 2.00000 215 -2.2118 2.00000 216 -2.2031 2.00000 217 -2.1455 2.00000 218 -2.1376 2.00000 219 -2.0730 2.00000 220 -2.0064 2.00000 221 -1.9881 2.00000 222 -1.9607 2.00000 223 -1.9181 2.00000 224 -1.7768 2.00000 225 -1.7764 2.00000 226 -1.7744 2.00000 227 -1.7347 2.00000 228 -1.6993 2.00000 229 -1.5814 2.00000 230 -1.5721 2.00000 231 -1.5376 2.00000 232 -1.5334 2.00000 233 -1.4948 2.00000 234 -1.4883 2.00000 235 -1.4030 2.00000 236 -1.3810 2.00000 237 -1.3194 2.00000 238 -1.2696 2.00000 239 -1.2428 2.00000 240 -1.2094 2.00000 241 -1.2072 2.00000 242 -1.1810 2.00000 243 -1.1763 2.00000 244 -1.1669 2.00000 245 -1.1385 2.00000 246 -1.0870 2.00000 247 -1.0801 2.00000 248 -1.0517 2.00000 249 -1.0400 2.00000 250 -1.0386 2.00000 251 -1.0372 2.00000 252 -0.9695 2.00000 253 -0.9631 2.00000 254 -0.9569 2.00000 255 -0.9457 2.00000 256 -0.9178 2.00000 257 -0.9024 2.00000 258 -0.8808 2.00000 259 -0.8757 2.00000 260 -0.8707 2.00000 261 -0.8496 2.00000 262 -0.8434 2.00000 263 -0.8247 2.00000 264 -0.8240 2.00000 265 -0.8026 2.00000 266 -0.7903 2.00000 267 -0.7440 2.00000 268 -0.7355 2.00000 269 -0.7147 2.00000 270 -0.7110 2.00000 271 -0.6605 2.00000 272 -0.6466 2.00000 273 -0.6447 2.00000 274 -0.6326 2.00000 275 -0.5735 2.00000 276 -0.5577 2.00000 277 -0.5540 2.00000 278 -0.5472 2.00000 279 -0.3619 2.00000 280 -0.3487 2.00000 281 4.6647 0.00000 282 5.7968 0.00000 283 6.0143 0.00000 284 6.3076 0.00000 285 6.4212 0.00000 286 6.5991 0.00000 287 6.6485 0.00000 288 6.7230 0.00000 289 6.8659 0.00000 290 6.9436 0.00000 291 7.0676 0.00000 292 7.1228 0.00000 293 7.1418 0.00000 294 7.2202 0.00000 295 7.3108 0.00000 296 7.3263 0.00000 297 7.3725 0.00000 298 7.4462 0.00000 299 7.5826 0.00000 300 7.6631 0.00000 301 7.6822 0.00000 302 7.6951 0.00000 303 7.7692 0.00000 304 7.7697 0.00000 305 7.7770 0.00000 306 7.8108 0.00000 307 7.8426 0.00000 308 7.9163 0.00000 309 7.9264 0.00000 310 7.9964 0.00000 311 8.0176 0.00000 312 8.0448 0.00000 313 8.0720 0.00000 314 8.1048 0.00000 315 8.1515 0.00000 316 8.1601 0.00000 317 8.1659 0.00000 318 8.1843 0.00000 319 8.1983 0.00000 320 8.2694 0.00000 321 8.2746 0.00000 322 8.2847 0.00000 323 8.3309 0.00000 324 8.4302 0.00000 325 8.4328 0.00000 326 8.4358 0.00000 327 8.4928 0.00000 328 8.4962 0.00000 329 8.5297 0.00000 330 8.6114 0.00000 331 8.6690 0.00000 332 8.6705 0.00000 333 8.6941 0.00000 334 8.7000 0.00000 335 8.7205 0.00000 336 8.7753 0.00000 337 8.7893 0.00000 338 8.8055 0.00000 339 8.9259 0.00000 340 8.9265 0.00000 341 8.9270 0.00000 342 8.9631 0.00000 343 9.0071 0.00000 344 9.0100 0.00000 345 9.0132 0.00000 346 9.0443 0.00000 347 9.1275 0.00000 348 9.1606 0.00000 349 9.1873 0.00000 350 9.2164 0.00000 351 9.2441 0.00000 352 9.2456 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9601 2.00000 2 -27.9601 2.00000 3 -27.6539 2.00000 4 -27.6539 2.00000 5 -27.5511 2.00000 6 -27.5511 2.00000 7 -27.5447 2.00000 8 -27.5447 2.00000 9 -23.4612 2.00000 10 -23.4533 2.00000 11 -23.3949 2.00000 12 -23.3900 2.00000 13 -23.1270 2.00000 14 -23.1203 2.00000 15 -23.0655 2.00000 16 -23.0618 2.00000 17 -19.9727 2.00000 18 -19.9356 2.00000 19 -19.9198 2.00000 20 -19.8798 2.00000 21 -19.7649 2.00000 22 -19.7440 2.00000 23 -19.7295 2.00000 24 -19.7261 2.00000 25 -19.6783 2.00000 26 -19.6516 2.00000 27 -19.6316 2.00000 28 -19.6300 2.00000 29 -19.5645 2.00000 30 -19.5562 2.00000 31 -19.5487 2.00000 32 -19.5424 2.00000 33 -19.5323 2.00000 34 -19.5289 2.00000 35 -19.4802 2.00000 36 -19.4798 2.00000 37 -19.3011 2.00000 38 -19.2712 2.00000 39 -19.2261 2.00000 40 -19.2167 2.00000 41 -19.2085 2.00000 42 -19.1948 2.00000 43 -19.1890 2.00000 44 -19.1735 2.00000 45 -19.1702 2.00000 46 -19.1687 2.00000 47 -19.1070 2.00000 48 -19.0947 2.00000 49 -19.0784 2.00000 50 -19.0512 2.00000 51 -18.9719 2.00000 52 -18.9364 2.00000 53 -18.9351 2.00000 54 -18.9258 2.00000 55 -18.8888 2.00000 56 -18.8746 2.00000 57 -18.8698 2.00000 58 -18.8678 2.00000 59 -18.8369 2.00000 60 -18.8138 2.00000 61 -18.7796 2.00000 62 -18.7526 2.00000 63 -13.4165 2.00000 64 -13.4165 2.00000 65 -12.8393 2.00000 66 -12.8386 2.00000 67 -12.7899 2.00000 68 -12.7894 2.00000 69 -12.7019 2.00000 70 -12.7014 2.00000 71 -11.4747 2.00000 72 -11.4743 2.00000 73 -11.4660 2.00000 74 -11.4651 2.00000 75 -11.4353 2.00000 76 -11.4351 2.00000 77 -11.1883 2.00000 78 -11.1881 2.00000 79 -11.1657 2.00000 80 -11.1655 2.00000 81 -11.1541 2.00000 82 -11.1539 2.00000 83 -11.1307 2.00000 84 -11.1306 2.00000 85 -11.1000 2.00000 86 -11.0999 2.00000 87 -11.0690 2.00000 88 -11.0689 2.00000 89 -11.0468 2.00000 90 -11.0464 2.00000 91 -11.0418 2.00000 92 -11.0416 2.00000 93 -11.0294 2.00000 94 -11.0294 2.00000 95 -9.4646 2.00000 96 -9.3266 2.00000 97 -9.2565 2.00000 98 -9.1305 2.00000 99 -9.0218 2.00000 100 -8.8938 2.00000 101 -8.8015 2.00000 102 -8.6892 2.00000 103 -8.0237 2.00000 104 -7.8970 2.00000 105 -7.8436 2.00000 106 -7.6964 2.00000 107 -7.6795 2.00000 108 -7.6607 2.00000 109 -7.6185 2.00000 110 -7.6171 2.00000 111 -7.5458 2.00000 112 -7.5368 2.00000 113 -7.4540 2.00000 114 -7.4263 2.00000 115 -7.4161 2.00000 116 -7.4105 2.00000 117 -7.3764 2.00000 118 -7.3691 2.00000 119 -7.3022 2.00000 120 -7.2942 2.00000 121 -7.2621 2.00000 122 -7.2217 2.00000 123 -7.1612 2.00000 124 -7.0826 2.00000 125 -7.0132 2.00000 126 -7.0071 2.00000 127 -6.9766 2.00000 128 -6.9337 2.00000 129 -6.7392 2.00000 130 -6.7248 2.00000 131 -6.6916 2.00000 132 -6.6513 2.00000 133 -6.6066 2.00000 134 -6.5837 2.00000 135 -6.5522 2.00000 136 -6.5156 2.00000 137 -6.4256 2.00000 138 -6.3666 2.00000 139 -6.3435 2.00000 140 -6.2446 2.00000 141 -6.2304 2.00000 142 -6.2119 2.00000 143 -6.0906 2.00000 144 -6.0883 2.00000 145 -5.9578 2.00000 146 -5.9407 2.00000 147 -5.7498 2.00000 148 -5.7266 2.00000 149 -5.3270 2.00000 150 -5.3085 2.00000 151 -5.1736 2.00000 152 -5.1196 2.00000 153 -4.9083 2.00000 154 -4.8930 2.00000 155 -4.8515 2.00000 156 -4.7913 2.00000 157 -4.7599 2.00000 158 -4.7178 2.00000 159 -4.5832 2.00000 160 -4.5721 2.00000 161 -4.5263 2.00000 162 -4.5081 2.00000 163 -4.4307 2.00000 164 -4.4187 2.00000 165 -4.3255 2.00000 166 -4.3238 2.00000 167 -4.1505 2.00000 168 -4.1251 2.00000 169 -3.8242 2.00000 170 -3.7694 2.00000 171 -3.7178 2.00000 172 -3.6931 2.00000 173 -3.6410 2.00000 174 -3.6063 2.00000 175 -3.5605 2.00000 176 -3.5205 2.00000 177 -3.4701 2.00000 178 -3.4544 2.00000 179 -3.4010 2.00000 180 -3.3852 2.00000 181 -3.2674 2.00000 182 -3.2626 2.00000 183 -3.2363 2.00000 184 -3.2326 2.00000 185 -3.1856 2.00000 186 -3.1745 2.00000 187 -3.1699 2.00000 188 -3.1655 2.00000 189 -3.1309 2.00000 190 -3.1053 2.00000 191 -3.0636 2.00000 192 -2.9816 2.00000 193 -2.9780 2.00000 194 -2.9472 2.00000 195 -2.9255 2.00000 196 -2.8999 2.00000 197 -2.8771 2.00000 198 -2.8370 2.00000 199 -2.8084 2.00000 200 -2.7471 2.00000 201 -2.7118 2.00000 202 -2.7020 2.00000 203 -2.5887 2.00000 204 -2.5737 2.00000 205 -2.5594 2.00000 206 -2.5500 2.00000 207 -2.5265 2.00000 208 -2.5117 2.00000 209 -2.4219 2.00000 210 -2.3873 2.00000 211 -2.3094 2.00000 212 -2.3085 2.00000 213 -2.2447 2.00000 214 -2.2403 2.00000 215 -2.2098 2.00000 216 -2.1953 2.00000 217 -2.1562 2.00000 218 -2.1258 2.00000 219 -2.1233 2.00000 220 -2.0031 2.00000 221 -1.9885 2.00000 222 -1.9530 2.00000 223 -1.9035 2.00000 224 -1.7835 2.00000 225 -1.7832 2.00000 226 -1.7765 2.00000 227 -1.7255 2.00000 228 -1.7156 2.00000 229 -1.5762 2.00000 230 -1.5745 2.00000 231 -1.5291 2.00000 232 -1.5230 2.00000 233 -1.5089 2.00000 234 -1.4575 2.00000 235 -1.4018 2.00000 236 -1.3952 2.00000 237 -1.3229 2.00000 238 -1.2642 2.00000 239 -1.2579 2.00000 240 -1.2044 2.00000 241 -1.2022 2.00000 242 -1.1831 2.00000 243 -1.1702 2.00000 244 -1.1552 2.00000 245 -1.1293 2.00000 246 -1.1086 2.00000 247 -1.0983 2.00000 248 -1.0735 2.00000 249 -1.0340 2.00000 250 -1.0145 2.00000 251 -1.0078 2.00000 252 -0.9975 2.00000 253 -0.9845 2.00000 254 -0.9665 2.00000 255 -0.9288 2.00000 256 -0.9261 2.00000 257 -0.9084 2.00000 258 -0.8965 2.00000 259 -0.8760 2.00000 260 -0.8558 2.00000 261 -0.8514 2.00000 262 -0.8323 2.00000 263 -0.8111 2.00000 264 -0.7880 2.00000 265 -0.7848 2.00000 266 -0.7718 2.00000 267 -0.7715 2.00000 268 -0.7576 2.00000 269 -0.7228 2.00000 270 -0.7170 2.00000 271 -0.6859 2.00000 272 -0.6519 2.00000 273 -0.6517 2.00000 274 -0.6220 2.00000 275 -0.5791 2.00000 276 -0.5675 2.00000 277 -0.5593 2.00000 278 -0.5017 2.00000 279 -0.3697 2.00000 280 -0.3599 2.00000 281 5.0246 0.00000 282 5.1796 0.00000 283 6.1105 0.00000 284 6.2056 0.00000 285 6.4399 0.00000 286 6.6345 0.00000 287 6.6529 0.00000 288 6.7680 0.00000 289 6.9214 0.00000 290 7.0211 0.00000 291 7.1154 0.00000 292 7.2070 0.00000 293 7.2720 0.00000 294 7.3052 0.00000 295 7.3172 0.00000 296 7.3615 0.00000 297 7.3958 0.00000 298 7.5113 0.00000 299 7.5614 0.00000 300 7.5639 0.00000 301 7.6364 0.00000 302 7.6466 0.00000 303 7.7176 0.00000 304 7.7597 0.00000 305 7.7870 0.00000 306 7.7924 0.00000 307 7.8841 0.00000 308 7.9158 0.00000 309 7.9224 0.00000 310 7.9472 0.00000 311 7.9621 0.00000 312 8.0036 0.00000 313 8.0557 0.00000 314 8.0571 0.00000 315 8.0774 0.00000 316 8.1093 0.00000 317 8.1537 0.00000 318 8.2076 0.00000 319 8.2200 0.00000 320 8.2475 0.00000 321 8.3198 0.00000 322 8.3360 0.00000 323 8.3629 0.00000 324 8.4100 0.00000 325 8.4332 0.00000 326 8.4652 0.00000 327 8.4939 0.00000 328 8.5000 0.00000 329 8.5420 0.00000 330 8.5425 0.00000 331 8.5594 0.00000 332 8.6522 0.00000 333 8.6539 0.00000 334 8.7037 0.00000 335 8.7262 0.00000 336 8.7932 0.00000 337 8.7944 0.00000 338 8.8533 0.00000 339 8.8584 0.00000 340 8.9316 0.00000 341 8.9464 0.00000 342 8.9916 0.00000 343 8.9952 0.00000 344 9.0280 0.00000 345 9.0283 0.00000 346 9.0358 0.00000 347 9.1389 0.00000 348 9.1713 0.00000 349 9.1961 0.00000 350 9.2097 0.00000 351 9.2293 0.00000 352 9.2431 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9601 2.00000 2 -27.9601 2.00000 3 -27.6539 2.00000 4 -27.6538 2.00000 5 -27.5512 2.00000 6 -27.5511 2.00000 7 -27.5448 2.00000 8 -27.5447 2.00000 9 -23.4604 2.00000 10 -23.4541 2.00000 11 -23.3958 2.00000 12 -23.3892 2.00000 13 -23.1275 2.00000 14 -23.1198 2.00000 15 -23.0650 2.00000 16 -23.0624 2.00000 17 -19.9733 2.00000 18 -19.9349 2.00000 19 -19.9200 2.00000 20 -19.8793 2.00000 21 -19.7618 2.00000 22 -19.7445 2.00000 23 -19.7305 2.00000 24 -19.7285 2.00000 25 -19.6788 2.00000 26 -19.6501 2.00000 27 -19.6333 2.00000 28 -19.6311 2.00000 29 -19.5650 2.00000 30 -19.5545 2.00000 31 -19.5501 2.00000 32 -19.5376 2.00000 33 -19.5344 2.00000 34 -19.5302 2.00000 35 -19.4800 2.00000 36 -19.4799 2.00000 37 -19.2974 2.00000 38 -19.2735 2.00000 39 -19.2319 2.00000 40 -19.2127 2.00000 41 -19.2118 2.00000 42 -19.1951 2.00000 43 -19.1911 2.00000 44 -19.1714 2.00000 45 -19.1698 2.00000 46 -19.1684 2.00000 47 -19.0985 2.00000 48 -19.0977 2.00000 49 -19.0737 2.00000 50 -19.0587 2.00000 51 -18.9726 2.00000 52 -18.9365 2.00000 53 -18.9344 2.00000 54 -18.9266 2.00000 55 -18.8895 2.00000 56 -18.8734 2.00000 57 -18.8691 2.00000 58 -18.8683 2.00000 59 -18.8370 2.00000 60 -18.8137 2.00000 61 -18.7797 2.00000 62 -18.7528 2.00000 63 -13.4173 2.00000 64 -13.4157 2.00000 65 -12.8419 2.00000 66 -12.8360 2.00000 67 -12.7909 2.00000 68 -12.7881 2.00000 69 -12.7036 2.00000 70 -12.6999 2.00000 71 -11.4750 2.00000 72 -11.4741 2.00000 73 -11.4659 2.00000 74 -11.4653 2.00000 75 -11.4354 2.00000 76 -11.4351 2.00000 77 -11.1900 2.00000 78 -11.1859 2.00000 79 -11.1656 2.00000 80 -11.1617 2.00000 81 -11.1587 2.00000 82 -11.1549 2.00000 83 -11.1335 2.00000 84 -11.1262 2.00000 85 -11.1022 2.00000 86 -11.0992 2.00000 87 -11.0711 2.00000 88 -11.0668 2.00000 89 -11.0494 2.00000 90 -11.0431 2.00000 91 -11.0423 2.00000 92 -11.0412 2.00000 93 -11.0307 2.00000 94 -11.0284 2.00000 95 -9.4750 2.00000 96 -9.2935 2.00000 97 -9.2619 2.00000 98 -9.1121 2.00000 99 -9.0554 2.00000 100 -8.8777 2.00000 101 -8.8693 2.00000 102 -8.6331 2.00000 103 -8.0280 2.00000 104 -7.8840 2.00000 105 -7.8493 2.00000 106 -7.7139 2.00000 107 -7.6911 2.00000 108 -7.6575 2.00000 109 -7.6244 2.00000 110 -7.6019 2.00000 111 -7.5919 2.00000 112 -7.4598 2.00000 113 -7.4507 2.00000 114 -7.4376 2.00000 115 -7.4283 2.00000 116 -7.4097 2.00000 117 -7.3767 2.00000 118 -7.3402 2.00000 119 -7.2939 2.00000 120 -7.2799 2.00000 121 -7.2631 2.00000 122 -7.2620 2.00000 123 -7.2005 2.00000 124 -7.0830 2.00000 125 -7.0154 2.00000 126 -6.9780 2.00000 127 -6.9771 2.00000 128 -6.8877 2.00000 129 -6.8157 2.00000 130 -6.7640 2.00000 131 -6.6466 2.00000 132 -6.6318 2.00000 133 -6.6083 2.00000 134 -6.5707 2.00000 135 -6.5400 2.00000 136 -6.5285 2.00000 137 -6.4305 2.00000 138 -6.3654 2.00000 139 -6.3589 2.00000 140 -6.2387 2.00000 141 -6.2285 2.00000 142 -6.2050 2.00000 143 -6.1003 2.00000 144 -6.0821 2.00000 145 -5.9680 2.00000 146 -5.9277 2.00000 147 -5.7403 2.00000 148 -5.7371 2.00000 149 -5.3565 2.00000 150 -5.2590 2.00000 151 -5.1954 2.00000 152 -5.1160 2.00000 153 -4.9329 2.00000 154 -4.8982 2.00000 155 -4.8070 2.00000 156 -4.7957 2.00000 157 -4.7718 2.00000 158 -4.6747 2.00000 159 -4.6389 2.00000 160 -4.5619 2.00000 161 -4.5061 2.00000 162 -4.4997 2.00000 163 -4.4941 2.00000 164 -4.3672 2.00000 165 -4.3390 2.00000 166 -4.3311 2.00000 167 -4.1562 2.00000 168 -4.1199 2.00000 169 -3.8394 2.00000 170 -3.7440 2.00000 171 -3.7404 2.00000 172 -3.6893 2.00000 173 -3.6375 2.00000 174 -3.6282 2.00000 175 -3.5206 2.00000 176 -3.5074 2.00000 177 -3.5018 2.00000 178 -3.4142 2.00000 179 -3.4131 2.00000 180 -3.4049 2.00000 181 -3.2970 2.00000 182 -3.2706 2.00000 183 -3.2344 2.00000 184 -3.2277 2.00000 185 -3.1969 2.00000 186 -3.1729 2.00000 187 -3.1607 2.00000 188 -3.1524 2.00000 189 -3.1068 2.00000 190 -3.1021 2.00000 191 -3.0706 2.00000 192 -3.0061 2.00000 193 -2.9922 2.00000 194 -2.9377 2.00000 195 -2.9136 2.00000 196 -2.8864 2.00000 197 -2.8717 2.00000 198 -2.8272 2.00000 199 -2.7904 2.00000 200 -2.7460 2.00000 201 -2.7286 2.00000 202 -2.6795 2.00000 203 -2.5872 2.00000 204 -2.5850 2.00000 205 -2.5654 2.00000 206 -2.5541 2.00000 207 -2.5427 2.00000 208 -2.4946 2.00000 209 -2.4327 2.00000 210 -2.3864 2.00000 211 -2.3324 2.00000 212 -2.2767 2.00000 213 -2.2490 2.00000 214 -2.2385 2.00000 215 -2.2013 2.00000 216 -2.2001 2.00000 217 -2.1850 2.00000 218 -2.1221 2.00000 219 -2.0610 2.00000 220 -2.0180 2.00000 221 -1.9846 2.00000 222 -1.9633 2.00000 223 -1.9214 2.00000 224 -1.7953 2.00000 225 -1.7750 2.00000 226 -1.7712 2.00000 227 -1.7641 2.00000 228 -1.7018 2.00000 229 -1.5809 2.00000 230 -1.5605 2.00000 231 -1.5284 2.00000 232 -1.5167 2.00000 233 -1.5118 2.00000 234 -1.4528 2.00000 235 -1.4007 2.00000 236 -1.3898 2.00000 237 -1.3318 2.00000 238 -1.2563 2.00000 239 -1.2555 2.00000 240 -1.2384 2.00000 241 -1.2146 2.00000 242 -1.1839 2.00000 243 -1.1650 2.00000 244 -1.1627 2.00000 245 -1.1176 2.00000 246 -1.1087 2.00000 247 -1.0654 2.00000 248 -1.0604 2.00000 249 -1.0521 2.00000 250 -1.0392 2.00000 251 -1.0064 2.00000 252 -0.9923 2.00000 253 -0.9765 2.00000 254 -0.9450 2.00000 255 -0.9430 2.00000 256 -0.9142 2.00000 257 -0.9015 2.00000 258 -0.8868 2.00000 259 -0.8777 2.00000 260 -0.8756 2.00000 261 -0.8618 2.00000 262 -0.8507 2.00000 263 -0.8291 2.00000 264 -0.7974 2.00000 265 -0.7854 2.00000 266 -0.7729 2.00000 267 -0.7625 2.00000 268 -0.7283 2.00000 269 -0.7162 2.00000 270 -0.6976 2.00000 271 -0.6861 2.00000 272 -0.6678 2.00000 273 -0.6567 2.00000 274 -0.6207 2.00000 275 -0.5916 2.00000 276 -0.5676 2.00000 277 -0.5616 2.00000 278 -0.5016 2.00000 279 -0.3657 2.00000 280 -0.3539 2.00000 281 5.2135 0.00000 282 5.4044 0.00000 283 5.4436 0.00000 284 5.9893 0.00000 285 6.5757 0.00000 286 6.6522 0.00000 287 6.8795 0.00000 288 6.9358 0.00000 289 6.9805 0.00000 290 7.0886 0.00000 291 7.1317 0.00000 292 7.1468 0.00000 293 7.2861 0.00000 294 7.3576 0.00000 295 7.3617 0.00000 296 7.3858 0.00000 297 7.3981 0.00000 298 7.4366 0.00000 299 7.4494 0.00000 300 7.5391 0.00000 301 7.5970 0.00000 302 7.7368 0.00000 303 7.7495 0.00000 304 7.7755 0.00000 305 7.8119 0.00000 306 7.8399 0.00000 307 7.8640 0.00000 308 7.8987 0.00000 309 7.8998 0.00000 310 7.9481 0.00000 311 7.9869 0.00000 312 8.0047 0.00000 313 8.0312 0.00000 314 8.0537 0.00000 315 8.0803 0.00000 316 8.0828 0.00000 317 8.1345 0.00000 318 8.1491 0.00000 319 8.1763 0.00000 320 8.2503 0.00000 321 8.2505 0.00000 322 8.2761 0.00000 323 8.3879 0.00000 324 8.4007 0.00000 325 8.4329 0.00000 326 8.4791 0.00000 327 8.5032 0.00000 328 8.5210 0.00000 329 8.5537 0.00000 330 8.5848 0.00000 331 8.6378 0.00000 332 8.6934 0.00000 333 8.7103 0.00000 334 8.7279 0.00000 335 8.7401 0.00000 336 8.7643 0.00000 337 8.7904 0.00000 338 8.7969 0.00000 339 8.8285 0.00000 340 8.8469 0.00000 341 8.9069 0.00000 342 8.9196 0.00000 343 8.9323 0.00000 344 9.0131 0.00000 345 9.0558 0.00000 346 9.0671 0.00000 347 9.0716 0.00000 348 9.1144 0.00000 349 9.1544 0.00000 350 9.1755 0.00000 351 9.2424 0.00000 352 9.2426 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9601 2.00000 2 -27.9601 2.00000 3 -27.6539 2.00000 4 -27.6538 2.00000 5 -27.5511 2.00000 6 -27.5511 2.00000 7 -27.5448 2.00000 8 -27.5447 2.00000 9 -23.4617 2.00000 10 -23.4522 2.00000 11 -23.3938 2.00000 12 -23.3907 2.00000 13 -23.1267 2.00000 14 -23.1212 2.00000 15 -23.0662 2.00000 16 -23.0613 2.00000 17 -19.9815 2.00000 18 -19.9470 2.00000 19 -19.9128 2.00000 20 -19.8672 2.00000 21 -19.7600 2.00000 22 -19.7557 2.00000 23 -19.7233 2.00000 24 -19.7224 2.00000 25 -19.6721 2.00000 26 -19.6579 2.00000 27 -19.6295 2.00000 28 -19.6271 2.00000 29 -19.5801 2.00000 30 -19.5703 2.00000 31 -19.5407 2.00000 32 -19.5364 2.00000 33 -19.5356 2.00000 34 -19.5106 2.00000 35 -19.4837 2.00000 36 -19.4776 2.00000 37 -19.2995 2.00000 38 -19.2677 2.00000 39 -19.2215 2.00000 40 -19.2214 2.00000 41 -19.2039 2.00000 42 -19.1946 2.00000 43 -19.1878 2.00000 44 -19.1766 2.00000 45 -19.1693 2.00000 46 -19.1617 2.00000 47 -19.1080 2.00000 48 -19.0938 2.00000 49 -19.0903 2.00000 50 -19.0500 2.00000 51 -18.9710 2.00000 52 -18.9379 2.00000 53 -18.9366 2.00000 54 -18.9284 2.00000 55 -18.8883 2.00000 56 -18.8752 2.00000 57 -18.8715 2.00000 58 -18.8712 2.00000 59 -18.8360 2.00000 60 -18.8128 2.00000 61 -18.7795 2.00000 62 -18.7526 2.00000 63 -13.4197 2.00000 64 -13.4192 2.00000 65 -12.8437 2.00000 66 -12.8379 2.00000 67 -12.7816 2.00000 68 -12.7802 2.00000 69 -12.7038 2.00000 70 -12.6992 2.00000 71 -11.4755 2.00000 72 -11.4749 2.00000 73 -11.4669 2.00000 74 -11.4648 2.00000 75 -11.4393 2.00000 76 -11.4387 2.00000 77 -11.1899 2.00000 78 -11.1856 2.00000 79 -11.1664 2.00000 80 -11.1610 2.00000 81 -11.1576 2.00000 82 -11.1553 2.00000 83 -11.1345 2.00000 84 -11.1275 2.00000 85 -11.1024 2.00000 86 -11.0979 2.00000 87 -11.0710 2.00000 88 -11.0667 2.00000 89 -11.0480 2.00000 90 -11.0438 2.00000 91 -11.0431 2.00000 92 -11.0418 2.00000 93 -11.0310 2.00000 94 -11.0277 2.00000 95 -9.4329 2.00000 96 -9.2416 2.00000 97 -9.2264 2.00000 98 -9.1169 2.00000 99 -9.0420 2.00000 100 -8.9129 2.00000 101 -8.9061 2.00000 102 -8.7468 2.00000 103 -7.9954 2.00000 104 -7.9225 2.00000 105 -7.9032 2.00000 106 -7.6938 2.00000 107 -7.6919 2.00000 108 -7.6739 2.00000 109 -7.6221 2.00000 110 -7.5883 2.00000 111 -7.5779 2.00000 112 -7.4915 2.00000 113 -7.4780 2.00000 114 -7.4436 2.00000 115 -7.4278 2.00000 116 -7.4108 2.00000 117 -7.3772 2.00000 118 -7.3276 2.00000 119 -7.3168 2.00000 120 -7.2924 2.00000 121 -7.2622 2.00000 122 -7.1821 2.00000 123 -7.1771 2.00000 124 -7.0924 2.00000 125 -7.0538 2.00000 126 -6.9452 2.00000 127 -6.9086 2.00000 128 -6.8954 2.00000 129 -6.7605 2.00000 130 -6.7218 2.00000 131 -6.7002 2.00000 132 -6.6525 2.00000 133 -6.5853 2.00000 134 -6.5789 2.00000 135 -6.5534 2.00000 136 -6.5127 2.00000 137 -6.3952 2.00000 138 -6.3464 2.00000 139 -6.3006 2.00000 140 -6.2811 2.00000 141 -6.2759 2.00000 142 -6.1640 2.00000 143 -6.1449 2.00000 144 -6.1339 2.00000 145 -5.9576 2.00000 146 -5.9389 2.00000 147 -5.7542 2.00000 148 -5.7134 2.00000 149 -5.3434 2.00000 150 -5.2721 2.00000 151 -5.1273 2.00000 152 -5.1102 2.00000 153 -4.9727 2.00000 154 -4.8812 2.00000 155 -4.8184 2.00000 156 -4.8127 2.00000 157 -4.7968 2.00000 158 -4.6564 2.00000 159 -4.6182 2.00000 160 -4.5802 2.00000 161 -4.5526 2.00000 162 -4.5251 2.00000 163 -4.4549 2.00000 164 -4.3615 2.00000 165 -4.3180 2.00000 166 -4.2849 2.00000 167 -4.2235 2.00000 168 -4.2002 2.00000 169 -3.8126 2.00000 170 -3.7963 2.00000 171 -3.7672 2.00000 172 -3.6464 2.00000 173 -3.6105 2.00000 174 -3.5720 2.00000 175 -3.4903 2.00000 176 -3.4503 2.00000 177 -3.4141 2.00000 178 -3.3607 2.00000 179 -3.3582 2.00000 180 -3.3196 2.00000 181 -3.3138 2.00000 182 -3.2581 2.00000 183 -3.2132 2.00000 184 -3.2063 2.00000 185 -3.1848 2.00000 186 -3.1793 2.00000 187 -3.1544 2.00000 188 -3.1480 2.00000 189 -3.1207 2.00000 190 -3.1066 2.00000 191 -3.0781 2.00000 192 -3.0627 2.00000 193 -3.0311 2.00000 194 -2.9735 2.00000 195 -2.9517 2.00000 196 -2.9130 2.00000 197 -2.9043 2.00000 198 -2.8699 2.00000 199 -2.8130 2.00000 200 -2.7859 2.00000 201 -2.7406 2.00000 202 -2.6681 2.00000 203 -2.6386 2.00000 204 -2.6206 2.00000 205 -2.6192 2.00000 206 -2.6071 2.00000 207 -2.5463 2.00000 208 -2.5317 2.00000 209 -2.4065 2.00000 210 -2.3943 2.00000 211 -2.3202 2.00000 212 -2.2854 2.00000 213 -2.2449 2.00000 214 -2.2347 2.00000 215 -2.1950 2.00000 216 -2.1931 2.00000 217 -2.1414 2.00000 218 -2.0269 2.00000 219 -2.0157 2.00000 220 -1.9997 2.00000 221 -1.9695 2.00000 222 -1.9529 2.00000 223 -1.8906 2.00000 224 -1.8033 2.00000 225 -1.7665 2.00000 226 -1.7597 2.00000 227 -1.7397 2.00000 228 -1.7358 2.00000 229 -1.5539 2.00000 230 -1.5499 2.00000 231 -1.5272 2.00000 232 -1.5229 2.00000 233 -1.5131 2.00000 234 -1.4740 2.00000 235 -1.4271 2.00000 236 -1.4029 2.00000 237 -1.3197 2.00000 238 -1.2916 2.00000 239 -1.2568 2.00000 240 -1.2090 2.00000 241 -1.1908 2.00000 242 -1.1694 2.00000 243 -1.1682 2.00000 244 -1.1641 2.00000 245 -1.1402 2.00000 246 -1.1011 2.00000 247 -1.0738 2.00000 248 -1.0449 2.00000 249 -1.0385 2.00000 250 -1.0358 2.00000 251 -1.0000 2.00000 252 -0.9807 2.00000 253 -0.9614 2.00000 254 -0.9602 2.00000 255 -0.9380 2.00000 256 -0.9140 2.00000 257 -0.9093 2.00000 258 -0.8990 2.00000 259 -0.8881 2.00000 260 -0.8829 2.00000 261 -0.8701 2.00000 262 -0.8614 2.00000 263 -0.8440 2.00000 264 -0.8202 2.00000 265 -0.8041 2.00000 266 -0.7876 2.00000 267 -0.7493 2.00000 268 -0.7490 2.00000 269 -0.7314 2.00000 270 -0.7194 2.00000 271 -0.7104 2.00000 272 -0.6565 2.00000 273 -0.6563 2.00000 274 -0.6413 2.00000 275 -0.5808 2.00000 276 -0.5757 2.00000 277 -0.5515 2.00000 278 -0.5499 2.00000 279 -0.3655 2.00000 280 -0.3403 2.00000 281 5.2499 0.00000 282 5.4568 0.00000 283 6.2320 0.00000 284 6.2465 0.00000 285 6.3529 0.00000 286 6.4493 0.00000 287 6.6033 0.00000 288 6.7882 0.00000 289 6.8074 0.00000 290 6.8773 0.00000 291 7.0323 0.00000 292 7.0657 0.00000 293 7.1143 0.00000 294 7.1479 0.00000 295 7.2821 0.00000 296 7.3320 0.00000 297 7.3325 0.00000 298 7.3350 0.00000 299 7.3728 0.00000 300 7.6162 0.00000 301 7.6216 0.00000 302 7.6229 0.00000 303 7.7243 0.00000 304 7.7763 0.00000 305 7.7780 0.00000 306 7.8261 0.00000 307 7.8711 0.00000 308 7.9422 0.00000 309 7.9519 0.00000 310 8.0428 0.00000 311 8.0447 0.00000 312 8.0633 0.00000 313 8.0643 0.00000 314 8.0902 0.00000 315 8.1257 0.00000 316 8.1973 0.00000 317 8.2313 0.00000 318 8.2401 0.00000 319 8.2543 0.00000 320 8.2868 0.00000 321 8.3433 0.00000 322 8.4017 0.00000 323 8.4078 0.00000 324 8.4300 0.00000 325 8.4796 0.00000 326 8.5110 0.00000 327 8.5347 0.00000 328 8.5724 0.00000 329 8.5746 0.00000 330 8.5760 0.00000 331 8.5966 0.00000 332 8.7533 0.00000 333 8.7537 0.00000 334 8.7753 0.00000 335 8.7839 0.00000 336 8.7978 0.00000 337 8.8243 0.00000 338 8.8711 0.00000 339 8.8931 0.00000 340 8.9078 0.00000 341 8.9182 0.00000 342 8.9440 0.00000 343 8.9711 0.00000 344 8.9803 0.00000 345 9.0698 0.00000 346 9.0957 0.00000 347 9.1042 0.00000 348 9.1151 0.00000 349 9.1168 0.00000 350 9.1185 0.00000 351 9.2219 0.00000 352 9.2811 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9601 2.00000 2 -27.9601 2.00000 3 -27.6539 2.00000 4 -27.6539 2.00000 5 -27.5511 2.00000 6 -27.5511 2.00000 7 -27.5447 2.00000 8 -27.5447 2.00000 9 -23.4609 2.00000 10 -23.4530 2.00000 11 -23.3948 2.00000 12 -23.3898 2.00000 13 -23.1273 2.00000 14 -23.1207 2.00000 15 -23.0657 2.00000 16 -23.0619 2.00000 17 -19.9814 2.00000 18 -19.9473 2.00000 19 -19.9128 2.00000 20 -19.8677 2.00000 21 -19.7570 2.00000 22 -19.7542 2.00000 23 -19.7262 2.00000 24 -19.7246 2.00000 25 -19.6704 2.00000 26 -19.6583 2.00000 27 -19.6310 2.00000 28 -19.6289 2.00000 29 -19.5761 2.00000 30 -19.5727 2.00000 31 -19.5433 2.00000 32 -19.5365 2.00000 33 -19.5313 2.00000 34 -19.5140 2.00000 35 -19.4808 2.00000 36 -19.4789 2.00000 37 -19.2962 2.00000 38 -19.2707 2.00000 39 -19.2262 2.00000 40 -19.2165 2.00000 41 -19.2072 2.00000 42 -19.1946 2.00000 43 -19.1901 2.00000 44 -19.1752 2.00000 45 -19.1687 2.00000 46 -19.1629 2.00000 47 -19.1031 2.00000 48 -19.0946 2.00000 49 -19.0846 2.00000 50 -19.0559 2.00000 51 -18.9724 2.00000 52 -18.9382 2.00000 53 -18.9355 2.00000 54 -18.9287 2.00000 55 -18.8890 2.00000 56 -18.8745 2.00000 57 -18.8723 2.00000 58 -18.8701 2.00000 59 -18.8363 2.00000 60 -18.8130 2.00000 61 -18.7795 2.00000 62 -18.7528 2.00000 63 -13.4196 2.00000 64 -13.4193 2.00000 65 -12.8411 2.00000 66 -12.8408 2.00000 67 -12.7811 2.00000 68 -12.7806 2.00000 69 -12.7014 2.00000 70 -12.7013 2.00000 71 -11.4755 2.00000 72 -11.4752 2.00000 73 -11.4662 2.00000 74 -11.4654 2.00000 75 -11.4392 2.00000 76 -11.4388 2.00000 77 -11.1880 2.00000 78 -11.1880 2.00000 79 -11.1658 2.00000 80 -11.1654 2.00000 81 -11.1542 2.00000 82 -11.1539 2.00000 83 -11.1320 2.00000 84 -11.1318 2.00000 85 -11.0999 2.00000 86 -11.0998 2.00000 87 -11.0688 2.00000 88 -11.0687 2.00000 89 -11.0462 2.00000 90 -11.0459 2.00000 91 -11.0427 2.00000 92 -11.0425 2.00000 93 -11.0292 2.00000 94 -11.0291 2.00000 95 -9.4333 2.00000 96 -9.2408 2.00000 97 -9.2242 2.00000 98 -9.1097 2.00000 99 -9.0447 2.00000 100 -8.9234 2.00000 101 -8.9073 2.00000 102 -8.7421 2.00000 103 -7.9942 2.00000 104 -7.9253 2.00000 105 -7.9010 2.00000 106 -7.7027 2.00000 107 -7.6984 2.00000 108 -7.6516 2.00000 109 -7.6253 2.00000 110 -7.5874 2.00000 111 -7.5594 2.00000 112 -7.5517 2.00000 113 -7.4897 2.00000 114 -7.4305 2.00000 115 -7.4030 2.00000 116 -7.3757 2.00000 117 -7.3712 2.00000 118 -7.3552 2.00000 119 -7.3004 2.00000 120 -7.2855 2.00000 121 -7.2627 2.00000 122 -7.1901 2.00000 123 -7.1892 2.00000 124 -7.0919 2.00000 125 -7.0649 2.00000 126 -6.9380 2.00000 127 -6.9007 2.00000 128 -6.8939 2.00000 129 -6.7595 2.00000 130 -6.7388 2.00000 131 -6.7017 2.00000 132 -6.6797 2.00000 133 -6.5770 2.00000 134 -6.5581 2.00000 135 -6.5440 2.00000 136 -6.5413 2.00000 137 -6.3780 2.00000 138 -6.3092 2.00000 139 -6.3059 2.00000 140 -6.3058 2.00000 141 -6.2717 2.00000 142 -6.1568 2.00000 143 -6.1503 2.00000 144 -6.1451 2.00000 145 -5.9527 2.00000 146 -5.9423 2.00000 147 -5.7421 2.00000 148 -5.7262 2.00000 149 -5.3191 2.00000 150 -5.2828 2.00000 151 -5.1371 2.00000 152 -5.1249 2.00000 153 -4.9279 2.00000 154 -4.9230 2.00000 155 -4.8344 2.00000 156 -4.7975 2.00000 157 -4.7443 2.00000 158 -4.7200 2.00000 159 -4.5832 2.00000 160 -4.5645 2.00000 161 -4.5633 2.00000 162 -4.5365 2.00000 163 -4.4222 2.00000 164 -4.4123 2.00000 165 -4.3166 2.00000 166 -4.2917 2.00000 167 -4.2281 2.00000 168 -4.1956 2.00000 169 -3.8189 2.00000 170 -3.7997 2.00000 171 -3.7582 2.00000 172 -3.6300 2.00000 173 -3.6006 2.00000 174 -3.5952 2.00000 175 -3.5039 2.00000 176 -3.4356 2.00000 177 -3.3905 2.00000 178 -3.3526 2.00000 179 -3.3504 2.00000 180 -3.3502 2.00000 181 -3.3255 2.00000 182 -3.2446 2.00000 183 -3.2252 2.00000 184 -3.2187 2.00000 185 -3.1914 2.00000 186 -3.1750 2.00000 187 -3.1632 2.00000 188 -3.1292 2.00000 189 -3.1162 2.00000 190 -3.0985 2.00000 191 -3.0771 2.00000 192 -3.0451 2.00000 193 -3.0447 2.00000 194 -2.9494 2.00000 195 -2.9448 2.00000 196 -2.9273 2.00000 197 -2.8863 2.00000 198 -2.8581 2.00000 199 -2.7954 2.00000 200 -2.7893 2.00000 201 -2.7418 2.00000 202 -2.7336 2.00000 203 -2.6405 2.00000 204 -2.6371 2.00000 205 -2.6111 2.00000 206 -2.5864 2.00000 207 -2.5495 2.00000 208 -2.5424 2.00000 209 -2.4002 2.00000 210 -2.3692 2.00000 211 -2.3109 2.00000 212 -2.2863 2.00000 213 -2.2536 2.00000 214 -2.2459 2.00000 215 -2.1873 2.00000 216 -2.1723 2.00000 217 -2.1655 2.00000 218 -2.0427 2.00000 219 -2.0350 2.00000 220 -1.9744 2.00000 221 -1.9720 2.00000 222 -1.9478 2.00000 223 -1.8985 2.00000 224 -1.8003 2.00000 225 -1.7740 2.00000 226 -1.7637 2.00000 227 -1.7501 2.00000 228 -1.7408 2.00000 229 -1.5567 2.00000 230 -1.5430 2.00000 231 -1.5318 2.00000 232 -1.5199 2.00000 233 -1.4883 2.00000 234 -1.4736 2.00000 235 -1.4316 2.00000 236 -1.3939 2.00000 237 -1.3250 2.00000 238 -1.3024 2.00000 239 -1.2535 2.00000 240 -1.2071 2.00000 241 -1.1823 2.00000 242 -1.1802 2.00000 243 -1.1670 2.00000 244 -1.1650 2.00000 245 -1.1206 2.00000 246 -1.1182 2.00000 247 -1.0790 2.00000 248 -1.0392 2.00000 249 -1.0388 2.00000 250 -1.0150 2.00000 251 -1.0078 2.00000 252 -0.9928 2.00000 253 -0.9809 2.00000 254 -0.9723 2.00000 255 -0.9540 2.00000 256 -0.9229 2.00000 257 -0.8963 2.00000 258 -0.8873 2.00000 259 -0.8831 2.00000 260 -0.8695 2.00000 261 -0.8629 2.00000 262 -0.8352 2.00000 263 -0.8170 2.00000 264 -0.8100 2.00000 265 -0.8007 2.00000 266 -0.7854 2.00000 267 -0.7802 2.00000 268 -0.7735 2.00000 269 -0.7219 2.00000 270 -0.7167 2.00000 271 -0.7013 2.00000 272 -0.6848 2.00000 273 -0.6505 2.00000 274 -0.6446 2.00000 275 -0.6120 2.00000 276 -0.5766 2.00000 277 -0.5662 2.00000 278 -0.4968 2.00000 279 -0.3654 2.00000 280 -0.3576 2.00000 281 5.4223 0.00000 282 5.6887 0.00000 283 5.8089 0.00000 284 5.8841 0.00000 285 6.4134 0.00000 286 6.4838 0.00000 287 6.6253 0.00000 288 6.7677 0.00000 289 6.7727 0.00000 290 6.9108 0.00000 291 7.0937 0.00000 292 7.0951 0.00000 293 7.1876 0.00000 294 7.2756 0.00000 295 7.3144 0.00000 296 7.3572 0.00000 297 7.3679 0.00000 298 7.4640 0.00000 299 7.5241 0.00000 300 7.5271 0.00000 301 7.5928 0.00000 302 7.6375 0.00000 303 7.6531 0.00000 304 7.7824 0.00000 305 7.8240 0.00000 306 7.8336 0.00000 307 7.9006 0.00000 308 7.9161 0.00000 309 7.9234 0.00000 310 7.9619 0.00000 311 8.0365 0.00000 312 8.0433 0.00000 313 8.0658 0.00000 314 8.1083 0.00000 315 8.1329 0.00000 316 8.1748 0.00000 317 8.2123 0.00000 318 8.2165 0.00000 319 8.2475 0.00000 320 8.2615 0.00000 321 8.3680 0.00000 322 8.3852 0.00000 323 8.4061 0.00000 324 8.4294 0.00000 325 8.4799 0.00000 326 8.4816 0.00000 327 8.5032 0.00000 328 8.5267 0.00000 329 8.5525 0.00000 330 8.5759 0.00000 331 8.6348 0.00000 332 8.6482 0.00000 333 8.6695 0.00000 334 8.7115 0.00000 335 8.7639 0.00000 336 8.8031 0.00000 337 8.8035 0.00000 338 8.8202 0.00000 339 8.8565 0.00000 340 8.9171 0.00000 341 8.9341 0.00000 342 8.9851 0.00000 343 9.0468 0.00000 344 9.0575 0.00000 345 9.1055 0.00000 346 9.1108 0.00000 347 9.1483 0.00000 348 9.1614 0.00000 349 9.1709 0.00000 350 9.1856 0.00000 351 9.1946 0.00000 352 9.2838 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9601 2.00000 2 -27.9601 2.00000 3 -27.6539 2.00000 4 -27.6538 2.00000 5 -27.5511 2.00000 6 -27.5511 2.00000 7 -27.5448 2.00000 8 -27.5447 2.00000 9 -23.4601 2.00000 10 -23.4538 2.00000 11 -23.3957 2.00000 12 -23.3890 2.00000 13 -23.1279 2.00000 14 -23.1201 2.00000 15 -23.0651 2.00000 16 -23.0625 2.00000 17 -19.9819 2.00000 18 -19.9467 2.00000 19 -19.9132 2.00000 20 -19.8669 2.00000 21 -19.7554 2.00000 22 -19.7537 2.00000 23 -19.7303 2.00000 24 -19.7253 2.00000 25 -19.6665 2.00000 26 -19.6585 2.00000 27 -19.6310 2.00000 28 -19.6310 2.00000 29 -19.5765 2.00000 30 -19.5724 2.00000 31 -19.5454 2.00000 32 -19.5321 2.00000 33 -19.5310 2.00000 34 -19.5179 2.00000 35 -19.4811 2.00000 36 -19.4772 2.00000 37 -19.2923 2.00000 38 -19.2728 2.00000 39 -19.2320 2.00000 40 -19.2117 2.00000 41 -19.2104 2.00000 42 -19.1945 2.00000 43 -19.1923 2.00000 44 -19.1725 2.00000 45 -19.1692 2.00000 46 -19.1644 2.00000 47 -19.0975 2.00000 48 -19.0932 2.00000 49 -19.0818 2.00000 50 -19.0616 2.00000 51 -18.9719 2.00000 52 -18.9381 2.00000 53 -18.9367 2.00000 54 -18.9294 2.00000 55 -18.8898 2.00000 56 -18.8733 2.00000 57 -18.8730 2.00000 58 -18.8691 2.00000 59 -18.8363 2.00000 60 -18.8130 2.00000 61 -18.7795 2.00000 62 -18.7530 2.00000 63 -13.4200 2.00000 64 -13.4189 2.00000 65 -12.8434 2.00000 66 -12.8383 2.00000 67 -12.7823 2.00000 68 -12.7793 2.00000 69 -12.7038 2.00000 70 -12.6989 2.00000 71 -11.4755 2.00000 72 -11.4753 2.00000 73 -11.4677 2.00000 74 -11.4640 2.00000 75 -11.4391 2.00000 76 -11.4389 2.00000 77 -11.1899 2.00000 78 -11.1857 2.00000 79 -11.1660 2.00000 80 -11.1619 2.00000 81 -11.1583 2.00000 82 -11.1548 2.00000 83 -11.1353 2.00000 84 -11.1268 2.00000 85 -11.1020 2.00000 86 -11.0990 2.00000 87 -11.0714 2.00000 88 -11.0661 2.00000 89 -11.0482 2.00000 90 -11.0438 2.00000 91 -11.0434 2.00000 92 -11.0415 2.00000 93 -11.0310 2.00000 94 -11.0275 2.00000 95 -9.4335 2.00000 96 -9.2388 2.00000 97 -9.2218 2.00000 98 -9.1010 2.00000 99 -9.0519 2.00000 100 -8.9248 2.00000 101 -8.9162 2.00000 102 -8.7369 2.00000 103 -7.9962 2.00000 104 -7.9233 2.00000 105 -7.8995 2.00000 106 -7.7146 2.00000 107 -7.6856 2.00000 108 -7.6648 2.00000 109 -7.6237 2.00000 110 -7.5977 2.00000 111 -7.5799 2.00000 112 -7.4898 2.00000 113 -7.4889 2.00000 114 -7.4336 2.00000 115 -7.4273 2.00000 116 -7.3896 2.00000 117 -7.3696 2.00000 118 -7.3074 2.00000 119 -7.3070 2.00000 120 -7.2763 2.00000 121 -7.2760 2.00000 122 -7.2202 2.00000 123 -7.1816 2.00000 124 -7.1064 2.00000 125 -7.0511 2.00000 126 -6.9284 2.00000 127 -6.8920 2.00000 128 -6.8807 2.00000 129 -6.7776 2.00000 130 -6.7689 2.00000 131 -6.6916 2.00000 132 -6.6387 2.00000 133 -6.6184 2.00000 134 -6.6176 2.00000 135 -6.5255 2.00000 136 -6.5031 2.00000 137 -6.3559 2.00000 138 -6.3101 2.00000 139 -6.3091 2.00000 140 -6.3049 2.00000 141 -6.2707 2.00000 142 -6.1819 2.00000 143 -6.1441 2.00000 144 -6.1325 2.00000 145 -5.9681 2.00000 146 -5.9231 2.00000 147 -5.7412 2.00000 148 -5.7335 2.00000 149 -5.3352 2.00000 150 -5.2251 2.00000 151 -5.1729 2.00000 152 -5.1210 2.00000 153 -4.9474 2.00000 154 -4.9155 2.00000 155 -4.8378 2.00000 156 -4.7956 2.00000 157 -4.7835 2.00000 158 -4.6541 2.00000 159 -4.5980 2.00000 160 -4.5582 2.00000 161 -4.5535 2.00000 162 -4.5438 2.00000 163 -4.4621 2.00000 164 -4.3994 2.00000 165 -4.3117 2.00000 166 -4.2994 2.00000 167 -4.2237 2.00000 168 -4.2016 2.00000 169 -3.8117 2.00000 170 -3.7995 2.00000 171 -3.7720 2.00000 172 -3.6297 2.00000 173 -3.6184 2.00000 174 -3.5687 2.00000 175 -3.4793 2.00000 176 -3.4259 2.00000 177 -3.3821 2.00000 178 -3.3819 2.00000 179 -3.3481 2.00000 180 -3.3407 2.00000 181 -3.3201 2.00000 182 -3.2680 2.00000 183 -3.2328 2.00000 184 -3.2143 2.00000 185 -3.1756 2.00000 186 -3.1649 2.00000 187 -3.1613 2.00000 188 -3.1320 2.00000 189 -3.1046 2.00000 190 -3.0947 2.00000 191 -3.0832 2.00000 192 -3.0456 2.00000 193 -3.0370 2.00000 194 -2.9759 2.00000 195 -2.9577 2.00000 196 -2.9478 2.00000 197 -2.8852 2.00000 198 -2.8301 2.00000 199 -2.8101 2.00000 200 -2.7769 2.00000 201 -2.7355 2.00000 202 -2.7188 2.00000 203 -2.6409 2.00000 204 -2.6379 2.00000 205 -2.6201 2.00000 206 -2.5717 2.00000 207 -2.5457 2.00000 208 -2.5352 2.00000 209 -2.4367 2.00000 210 -2.3557 2.00000 211 -2.2991 2.00000 212 -2.2898 2.00000 213 -2.2608 2.00000 214 -2.2447 2.00000 215 -2.1894 2.00000 216 -2.1680 2.00000 217 -2.1618 2.00000 218 -2.0531 2.00000 219 -2.0111 2.00000 220 -1.9928 2.00000 221 -1.9684 2.00000 222 -1.9642 2.00000 223 -1.9017 2.00000 224 -1.7965 2.00000 225 -1.7857 2.00000 226 -1.7687 2.00000 227 -1.7614 2.00000 228 -1.7376 2.00000 229 -1.5509 2.00000 230 -1.5414 2.00000 231 -1.5311 2.00000 232 -1.5179 2.00000 233 -1.4742 2.00000 234 -1.4737 2.00000 235 -1.4230 2.00000 236 -1.3909 2.00000 237 -1.3266 2.00000 238 -1.2897 2.00000 239 -1.2416 2.00000 240 -1.2407 2.00000 241 -1.2095 2.00000 242 -1.2008 2.00000 243 -1.1676 2.00000 244 -1.1567 2.00000 245 -1.1346 2.00000 246 -1.1245 2.00000 247 -1.0637 2.00000 248 -1.0570 2.00000 249 -1.0349 2.00000 250 -1.0078 2.00000 251 -1.0037 2.00000 252 -0.9878 2.00000 253 -0.9473 2.00000 254 -0.9400 2.00000 255 -0.9240 2.00000 256 -0.9157 2.00000 257 -0.9145 2.00000 258 -0.9124 2.00000 259 -0.8836 2.00000 260 -0.8591 2.00000 261 -0.8532 2.00000 262 -0.8531 2.00000 263 -0.8485 2.00000 264 -0.8216 2.00000 265 -0.8070 2.00000 266 -0.7888 2.00000 267 -0.7549 2.00000 268 -0.7516 2.00000 269 -0.7256 2.00000 270 -0.7192 2.00000 271 -0.7034 2.00000 272 -0.6635 2.00000 273 -0.6543 2.00000 274 -0.6500 2.00000 275 -0.6333 2.00000 276 -0.6002 2.00000 277 -0.5566 2.00000 278 -0.4965 2.00000 279 -0.3586 2.00000 280 -0.3543 2.00000 281 5.5131 0.00000 282 5.7115 0.00000 283 5.9552 0.00000 284 6.0052 0.00000 285 6.0635 0.00000 286 6.2190 0.00000 287 6.3815 0.00000 288 6.7023 0.00000 289 6.9976 0.00000 290 7.0205 0.00000 291 7.1794 0.00000 292 7.2234 0.00000 293 7.2480 0.00000 294 7.3075 0.00000 295 7.3387 0.00000 296 7.3736 0.00000 297 7.4033 0.00000 298 7.4082 0.00000 299 7.4653 0.00000 300 7.5789 0.00000 301 7.6115 0.00000 302 7.6592 0.00000 303 7.7708 0.00000 304 7.7830 0.00000 305 7.7854 0.00000 306 7.8523 0.00000 307 7.8755 0.00000 308 7.8887 0.00000 309 7.9258 0.00000 310 7.9934 0.00000 311 8.0007 0.00000 312 8.0655 0.00000 313 8.0826 0.00000 314 8.1234 0.00000 315 8.1361 0.00000 316 8.1497 0.00000 317 8.1652 0.00000 318 8.2353 0.00000 319 8.2463 0.00000 320 8.2699 0.00000 321 8.2953 0.00000 322 8.3376 0.00000 323 8.3893 0.00000 324 8.3968 0.00000 325 8.4149 0.00000 326 8.4326 0.00000 327 8.4799 0.00000 328 8.5437 0.00000 329 8.5652 0.00000 330 8.5924 0.00000 331 8.6206 0.00000 332 8.6562 0.00000 333 8.7096 0.00000 334 8.7600 0.00000 335 8.7853 0.00000 336 8.7964 0.00000 337 8.8000 0.00000 338 8.8600 0.00000 339 8.8729 0.00000 340 8.8986 0.00000 341 8.9157 0.00000 342 8.9182 0.00000 343 8.9195 0.00000 344 9.0570 0.00000 345 9.0690 0.00000 346 9.1118 0.00000 347 9.1713 0.00000 348 9.2194 0.00000 349 9.2433 0.00000 350 9.2564 0.00000 351 9.2672 0.00000 352 9.2713 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.158 -2.165 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.718 0.000 -0.000 -16.473 0.000 -0.000 -0.001 -0.001 0.000 -16.722 0.001 0.000 -16.476 0.001 -0.001 -0.001 -0.000 0.001 -16.720 -0.000 0.001 -16.475 0.000 0.000 -16.473 0.000 -0.000 -16.224 0.000 -0.000 -0.001 -0.001 0.000 -16.476 0.001 0.000 -16.227 0.001 -0.001 -0.001 -0.000 0.001 -16.475 -0.000 0.001 -16.226 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.001 -0.006 0.226 0.000 0.085 0.014 0.000 -0.073 -0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.426 0.000 0.000 -1.395 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.018 0.085 0.000 3.228 0.003 0.000 -1.237 0.007 0.000 0.000 0.033 -0.013 -0.004 -0.026 0.014 0.000 0.003 3.342 0.000 0.007 -1.333 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.395 0.000 0.000 1.376 0.000 0.000 -0.029 -0.006 0.000 0.000 0.000 0.018 -0.073 0.000 -1.237 0.007 0.000 1.255 -0.017 0.000 0.000 -0.027 0.014 0.004 0.026 -0.000 0.000 0.007 -1.333 0.000 -0.017 1.334 0.000 0.000 0.014 0.008 0.013 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.006 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.000 0.000 -0.004 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2999681 Edisp (eV): -12.73730 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.47547 1161.47547 1161.47547 Ewald -5436.82508 -8346.97844 -7280.56983 -0.00000 0.00000 393.65331 Hartree 5824.73807 3860.51252 4336.55667 0.00000 -0.00000 262.69981 E(xc) -2509.73856 -2514.22455 -2510.82696 0.00015 0.00002 1.25914 Local -8681.21025 -4013.81577 -5348.19748 0.00174 0.00001 -633.62806 n-local -688.19904 -696.75137 -688.24788 -0.01442 -0.00011 -1.99472 augment 157.36767 170.41557 155.90407 -0.00120 -0.00007 -0.59215 Kinetic 10186.33045 10393.84260 10187.55296 0.06332 0.00117 -21.67188 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83656 -14.95017 -13.63815 -0.00000 0.00000 0.36583 ------------------------------------------------------------------------------------- Total 0.10217 -0.47414 0.00886 0.00000 0.00000 0.09129 in kB 0.11011 -0.51097 0.00955 0.00000 0.00000 0.09838 external pressure = -0.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.67 direct lattice vectors reciprocal lattice vectors 19.728461865 0.000000000 -0.107446976 0.050713481 -0.062533025 0.004643878 9.864230933 7.995775027 -0.053723488 0.000000000 0.125066050 0.000000000 -0.863446310 0.000000000 9.429267577 0.000577883 0.000000000 0.106105693 length of vectors 19.728754457 12.697966624 9.468718317 0.080646153 0.125066050 0.106107267 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.609E-05 0.483E+02 0.127E+03 0.307E-11 -.489E+02 0.585E+00 0.271E-19 0.496E+00 0.418E-02 0.881E-07 0.254E-02 0.127E+03 -.609E-05 -.483E+02 -.127E+03 0.601E-13 0.489E+02 -.585E+00 -.271E-19 -.496E+00 -.418E-02 -.881E-07 -.254E-02 -.133E+03 0.194E-05 0.588E+02 0.133E+03 -.242E-10 -.590E+02 0.594E+00 0.000E+00 0.143E+00 0.177E-02 -.147E-06 0.111E-02 0.133E+03 -.194E-05 -.588E+02 -.133E+03 0.248E-10 0.590E+02 -.594E+00 0.000E+00 -.143E+00 -.177E-02 0.147E-06 -.111E-02 -.350E+02 -.789E+02 -.635E+02 0.345E+02 0.783E+02 0.641E+02 0.482E+00 0.576E+00 -.460E+00 0.546E-02 -.363E-02 -.138E-02 0.350E+02 -.789E+02 0.635E+02 -.345E+02 0.783E+02 -.641E+02 -.482E+00 0.576E+00 0.460E+00 -.546E-02 -.363E-02 0.138E-02 0.350E+02 0.789E+02 0.635E+02 -.345E+02 -.783E+02 -.641E+02 -.482E+00 -.576E+00 0.460E+00 -.546E-02 0.363E-02 0.138E-02 -.350E+02 0.789E+02 -.635E+02 0.345E+02 -.783E+02 0.641E+02 0.482E+00 -.576E+00 -.460E+00 0.546E-02 0.363E-02 -.138E-02 -.706E-12 0.735E-14 -.219E-11 -.268E-11 0.299E-12 -.410E-11 0.000E+00 0.000E+00 0.000E+00 -.897E-12 -.123E-11 0.543E-12 0.241E-13 0.832E-13 0.752E-14 0.136E-12 -.240E-12 -.979E-13 -.757E-28 0.000E+00 0.202E-27 -.407E-12 -.268E-12 0.740E-12 -.402E-13 -.329E-14 -.240E-13 0.164E-11 -.413E-11 -.585E-11 0.379E-28 0.000E+00 0.000E+00 -.105E-11 -.116E-11 -.826E-13 -.541E-12 -.398E-12 0.186E-11 0.618E-13 0.451E-12 0.267E-12 0.114E-27 0.000E+00 0.252E-27 0.115E-11 0.720E-12 -.207E-12 -.157E+01 0.145E+01 0.220E+01 0.150E+01 -.132E+01 -.257E+01 0.790E-01 -.110E+00 0.363E+00 -.226E-03 -.104E-02 0.135E-02 0.157E+01 0.145E+01 -.220E+01 -.150E+01 -.132E+01 0.257E+01 -.790E-01 -.110E+00 -.363E+00 0.226E-03 -.104E-02 -.135E-02 0.157E+01 -.145E+01 -.220E+01 -.150E+01 0.132E+01 0.257E+01 -.790E-01 0.110E+00 -.363E+00 0.226E-03 0.104E-02 -.135E-02 -.157E+01 -.145E+01 0.220E+01 0.150E+01 0.132E+01 -.257E+01 0.790E-01 0.110E+00 0.363E+00 -.226E-03 0.104E-02 0.135E-02 -.551E+02 -.579E+00 -.333E+01 0.540E+02 -.114E+01 0.405E+01 0.109E+01 0.176E+01 -.744E+00 0.243E-02 -.393E-02 0.829E-03 0.551E+02 -.579E+00 0.333E+01 -.540E+02 -.114E+01 -.405E+01 -.109E+01 0.176E+01 0.744E+00 -.243E-02 -.393E-02 -.830E-03 0.551E+02 0.579E+00 0.333E+01 -.540E+02 0.114E+01 -.405E+01 -.109E+01 -.176E+01 0.744E+00 -.243E-02 0.393E-02 -.829E-03 -.551E+02 0.579E+00 -.333E+01 0.540E+02 0.114E+01 0.405E+01 0.109E+01 -.176E+01 -.744E+00 0.243E-02 0.393E-02 0.830E-03 0.483E+02 0.321E+01 0.109E+02 -.508E+02 -.190E+01 -.108E+02 0.252E+01 -.132E+01 -.366E-01 -.342E-02 -.151E-02 -.255E-03 -.483E+02 0.321E+01 -.109E+02 0.508E+02 -.190E+01 0.108E+02 -.252E+01 -.132E+01 0.366E-01 0.342E-02 -.151E-02 0.255E-03 -.483E+02 -.321E+01 -.109E+02 0.508E+02 0.190E+01 0.108E+02 -.252E+01 0.132E+01 0.366E-01 0.342E-02 0.151E-02 0.255E-03 0.483E+02 -.321E+01 0.109E+02 -.508E+02 0.190E+01 -.108E+02 0.252E+01 0.132E+01 -.366E-01 -.342E-02 0.151E-02 -.255E-03 0.112E+02 -.341E-05 -.540E+02 -.116E+02 -.852E-11 0.542E+02 0.400E+00 0.000E+00 -.230E+00 -.252E-02 0.388E-07 0.176E-02 -.112E+02 0.341E-05 0.540E+02 0.116E+02 0.147E-10 -.542E+02 -.400E+00 0.000E+00 0.230E+00 0.252E-02 -.388E-07 -.176E-02 0.337E+02 0.194E-05 0.735E+02 -.343E+02 -.163E-10 -.740E+02 0.640E+00 0.542E-19 0.541E+00 0.517E-03 -.293E-06 0.193E-02 -.337E+02 -.194E-05 -.735E+02 0.343E+02 0.944E-11 0.740E+02 -.640E+00 -.542E-19 -.541E+00 -.517E-03 0.293E-06 -.193E-02 0.194E+02 -.796E+02 0.295E+02 -.197E+02 0.798E+02 -.298E+02 0.330E+00 -.930E-01 0.279E+00 0.176E-02 -.410E-03 0.673E-03 -.194E+02 -.796E+02 -.295E+02 0.197E+02 0.798E+02 0.298E+02 -.330E+00 -.930E-01 -.279E+00 -.176E-02 -.410E-03 -.673E-03 -.194E+02 0.796E+02 -.295E+02 0.197E+02 -.798E+02 0.298E+02 -.330E+00 0.930E-01 -.279E+00 -.176E-02 0.410E-03 -.673E-03 0.194E+02 0.796E+02 0.295E+02 -.197E+02 -.798E+02 -.298E+02 0.330E+00 0.930E-01 0.279E+00 0.176E-02 0.410E-03 0.673E-03 0.248E+02 -.217E+03 0.963E+02 -.349E+02 0.253E+03 -.116E+03 0.101E+02 -.356E+02 0.195E+02 0.149E-02 -.137E-02 -.367E-02 -.248E+02 -.217E+03 -.963E+02 0.349E+02 0.253E+03 0.116E+03 -.101E+02 -.356E+02 -.195E+02 -.149E-02 -.137E-02 0.367E-02 -.248E+02 0.217E+03 -.963E+02 0.349E+02 -.253E+03 0.116E+03 -.101E+02 0.356E+02 -.195E+02 -.149E-02 0.137E-02 0.367E-02 0.248E+02 0.217E+03 0.963E+02 -.349E+02 -.253E+03 -.116E+03 0.101E+02 0.356E+02 0.195E+02 0.149E-02 0.137E-02 -.367E-02 0.822E+01 0.226E+03 0.112E+03 -.168E+02 -.263E+03 -.134E+03 0.861E+01 0.363E+02 0.218E+02 0.379E-03 -.333E-02 0.435E-02 -.822E+01 0.226E+03 -.112E+03 0.168E+02 -.263E+03 0.134E+03 -.861E+01 0.363E+02 -.218E+02 -.379E-03 -.333E-02 -.435E-02 -.822E+01 -.226E+03 -.112E+03 0.168E+02 0.263E+03 0.134E+03 -.861E+01 -.363E+02 -.218E+02 -.379E-03 0.333E-02 -.435E-02 0.822E+01 -.226E+03 0.112E+03 -.168E+02 0.263E+03 -.134E+03 0.861E+01 -.363E+02 0.218E+02 0.379E-03 0.333E-02 0.435E-02 0.357E+02 0.449E+01 -.233E+03 -.502E+02 -.540E+01 0.274E+03 0.146E+02 0.897E+00 -.415E+02 0.101E-02 -.526E-02 -.353E-02 -.357E+02 0.449E+01 0.233E+03 0.502E+02 -.540E+01 -.274E+03 -.146E+02 0.897E+00 0.415E+02 -.101E-02 -.526E-02 0.353E-02 -.357E+02 -.449E+01 0.233E+03 0.502E+02 0.540E+01 -.274E+03 -.146E+02 -.897E+00 0.415E+02 -.101E-02 0.526E-02 0.353E-02 0.357E+02 -.449E+01 -.233E+03 -.502E+02 0.540E+01 0.274E+03 0.146E+02 -.897E+00 -.415E+02 0.101E-02 0.526E-02 -.353E-02 -.108E+02 -.201E+03 0.106E+03 0.228E+01 0.235E+03 -.123E+03 0.863E+01 -.340E+02 0.176E+02 0.705E-03 -.127E-03 0.169E-02 0.108E+02 -.201E+03 -.106E+03 -.228E+01 0.235E+03 0.123E+03 -.863E+01 -.340E+02 -.176E+02 -.705E-03 -.127E-03 -.169E-02 0.108E+02 0.201E+03 -.106E+03 -.228E+01 -.235E+03 0.123E+03 -.863E+01 0.340E+02 -.176E+02 -.705E-03 0.127E-03 -.169E-02 -.108E+02 0.201E+03 0.106E+03 0.228E+01 -.235E+03 -.123E+03 0.863E+01 0.340E+02 0.176E+02 0.705E-03 0.127E-03 0.169E-02 0.134E+02 0.195E+03 0.106E+03 -.241E+02 -.227E+03 -.124E+03 0.107E+02 0.323E+02 0.174E+02 -.184E-04 -.259E-02 -.207E-02 -.134E+02 0.195E+03 -.106E+03 0.241E+02 -.227E+03 0.124E+03 -.107E+02 0.323E+02 -.174E+02 0.179E-04 -.259E-02 0.207E-02 -.134E+02 -.195E+03 -.106E+03 0.241E+02 0.227E+03 0.124E+03 -.107E+02 -.323E+02 -.174E+02 0.184E-04 0.259E-02 0.207E-02 0.134E+02 -.195E+03 0.106E+03 -.241E+02 0.227E+03 -.124E+03 0.107E+02 -.323E+02 0.174E+02 -.179E-04 0.259E-02 -.207E-02 0.279E+02 -.193E+01 -.220E+03 -.405E+02 0.283E+01 0.259E+03 0.126E+02 -.901E+00 -.390E+02 0.974E-03 -.201E-02 0.484E-02 -.279E+02 -.193E+01 0.220E+03 0.405E+02 0.283E+01 -.259E+03 -.126E+02 -.901E+00 0.390E+02 -.974E-03 -.201E-02 -.484E-02 -.279E+02 0.193E+01 0.220E+03 0.405E+02 -.283E+01 -.259E+03 -.126E+02 0.901E+00 0.390E+02 -.974E-03 0.201E-02 -.484E-02 0.279E+02 0.193E+01 -.220E+03 -.405E+02 -.283E+01 0.259E+03 0.126E+02 0.901E+00 -.390E+02 0.974E-03 0.201E-02 0.484E-02 -.246E+03 -.500E+02 -.110E+02 0.286E+03 0.567E+02 0.148E+02 -.404E+02 -.663E+01 -.382E+01 0.493E-02 -.236E-02 0.948E-03 0.246E+03 -.500E+02 0.110E+02 -.286E+03 0.567E+02 -.148E+02 0.404E+02 -.663E+01 0.382E+01 -.493E-02 -.236E-02 -.948E-03 0.246E+03 0.500E+02 0.110E+02 -.286E+03 -.567E+02 -.148E+02 0.404E+02 0.663E+01 0.382E+01 -.493E-02 0.236E-02 -.948E-03 -.246E+03 0.500E+02 -.110E+02 0.286E+03 -.567E+02 0.148E+02 -.404E+02 0.663E+01 -.382E+01 0.493E-02 0.236E-02 0.948E-03 -.273E+03 0.194E+02 -.138E+01 0.320E+03 -.210E+02 0.214E+01 -.472E+02 0.156E+01 -.798E+00 0.405E-02 -.998E-03 0.150E-02 0.273E+03 0.194E+02 0.138E+01 -.320E+03 -.210E+02 -.214E+01 0.472E+02 0.156E+01 0.798E+00 -.405E-02 -.999E-03 -.150E-02 0.273E+03 -.194E+02 0.138E+01 -.320E+03 0.210E+02 -.214E+01 0.472E+02 -.156E+01 0.798E+00 -.405E-02 0.998E-03 -.150E-02 -.273E+03 -.194E+02 -.138E+01 0.320E+03 0.210E+02 0.214E+01 -.472E+02 -.156E+01 -.798E+00 0.405E-02 0.999E-03 0.150E-02 -.762E+01 -.322E-05 -.117E+03 -.722E+01 -.727E-11 0.847E+02 0.149E+02 0.271E-19 0.323E+02 -.219E-02 -.282E-06 0.170E-02 0.762E+01 0.322E-05 0.117E+03 0.722E+01 0.463E-11 -.847E+02 -.149E+02 -.271E-19 -.323E+02 0.219E-02 0.282E-06 -.170E-02 -.148E+01 0.798E-05 -.104E+03 -.179E+01 -.827E-11 0.713E+02 0.328E+01 0.000E+00 0.331E+02 -.133E-03 -.711E-09 -.409E-02 0.148E+01 -.798E-05 0.104E+03 0.179E+01 0.101E-10 -.713E+02 -.328E+01 0.000E+00 -.331E+02 0.133E-03 0.707E-09 0.409E-02 0.222E+02 0.528E+02 0.548E+00 -.282E+02 -.203E+02 -.978E+01 0.603E+01 -.326E+02 0.925E+01 0.319E-02 0.261E-02 0.160E-02 -.222E+02 0.528E+02 -.548E+00 0.282E+02 -.203E+02 0.978E+01 -.603E+01 -.326E+02 -.925E+01 -.319E-02 0.261E-02 -.160E-02 -.222E+02 -.528E+02 -.548E+00 0.282E+02 0.203E+02 0.978E+01 -.603E+01 0.326E+02 -.925E+01 -.319E-02 -.261E-02 -.160E-02 0.222E+02 -.528E+02 0.548E+00 -.282E+02 0.203E+02 -.978E+01 0.603E+01 0.326E+02 0.925E+01 0.319E-02 -.261E-02 0.160E-02 0.198E+02 -.109E+03 0.142E+03 -.567E+02 0.104E+03 -.158E+03 0.368E+02 0.551E+01 0.159E+02 0.167E-02 -.301E-02 0.654E-02 -.198E+02 -.109E+03 -.142E+03 0.567E+02 0.104E+03 0.158E+03 -.368E+02 0.551E+01 -.159E+02 -.167E-02 -.301E-02 -.654E-02 -.198E+02 0.109E+03 -.142E+03 0.567E+02 -.104E+03 0.158E+03 -.368E+02 -.551E+01 -.159E+02 -.167E-02 0.301E-02 -.654E-02 0.198E+02 0.109E+03 0.142E+03 -.567E+02 -.104E+03 -.158E+03 0.368E+02 -.551E+01 0.159E+02 0.167E-02 0.301E-02 0.654E-02 0.250E+02 0.111E+03 0.945E+02 -.623E+02 -.997E+02 -.949E+02 0.374E+02 -.111E+02 0.405E+00 -.139E-02 0.460E-03 -.582E-02 -.250E+02 0.111E+03 -.945E+02 0.623E+02 -.997E+02 0.949E+02 -.374E+02 -.111E+02 -.405E+00 0.139E-02 0.460E-03 0.582E-02 -.250E+02 -.111E+03 -.945E+02 0.623E+02 0.997E+02 0.949E+02 -.374E+02 0.111E+02 -.405E+00 0.139E-02 -.460E-03 0.582E-02 0.250E+02 -.111E+03 0.945E+02 -.623E+02 0.997E+02 -.949E+02 0.374E+02 0.111E+02 0.405E+00 -.139E-02 -.460E-03 -.582E-02 -.184E+02 0.343E+02 -.288E+02 0.398E+02 -.124E+02 0.418E+02 -.213E+02 -.219E+02 -.130E+02 0.101E-02 -.123E-02 0.271E-02 0.184E+02 0.343E+02 0.288E+02 -.398E+02 -.124E+02 -.418E+02 0.213E+02 -.219E+02 0.130E+02 -.101E-02 -.123E-02 -.271E-02 0.184E+02 -.343E+02 0.288E+02 -.398E+02 0.124E+02 -.418E+02 0.213E+02 0.219E+02 0.130E+02 -.101E-02 0.123E-02 -.271E-02 -.184E+02 -.343E+02 -.288E+02 0.398E+02 0.124E+02 0.418E+02 -.213E+02 0.219E+02 -.130E+02 0.101E-02 0.123E-02 0.271E-02 0.346E+02 -.281E-05 -.490E+02 -.628E+02 -.456E-11 0.262E+02 0.282E+02 0.271E-19 0.227E+02 0.782E-02 0.287E-06 -.123E-02 -.346E+02 0.281E-05 0.490E+02 0.628E+02 0.704E-11 -.262E+02 -.282E+02 -.271E-19 -.227E+02 -.782E-02 -.287E-06 0.123E-02 -.728E+02 -.858E-05 -.347E+02 0.808E+02 -.174E-11 0.361E+02 -.789E+01 0.424E-21 -.129E+01 -.198E-03 -.562E-07 0.518E-03 0.728E+02 0.858E-05 0.347E+02 -.808E+02 0.115E-11 -.361E+02 0.789E+01 -.424E-21 0.129E+01 0.198E-03 0.562E-07 -.518E-03 0.301E+02 -.610E-06 -.927E+02 -.339E+02 -.756E-12 0.100E+03 0.383E+01 0.339E-20 -.754E+01 0.154E-03 -.325E-07 0.442E-03 -.301E+02 0.610E-06 0.927E+02 0.339E+02 0.287E-12 -.100E+03 -.383E+01 -.339E-20 0.754E+01 -.154E-03 0.325E-07 -.442E-03 -.523E+02 0.520E-06 -.393E+02 0.589E+02 -.139E-11 0.422E+02 -.666E+01 0.000E+00 -.296E+01 0.808E-03 0.558E-08 -.420E-03 0.523E+02 -.520E-06 0.393E+02 -.589E+02 0.169E-11 -.422E+02 0.666E+01 0.000E+00 0.296E+01 -.808E-03 -.558E-08 0.420E-03 0.496E+02 0.313E-05 -.872E+02 -.549E+02 -.181E-11 0.938E+02 0.533E+01 0.000E+00 -.652E+01 -.165E-03 -.129E-07 -.582E-03 -.496E+02 -.313E-05 0.872E+02 0.549E+02 0.219E-11 -.938E+02 -.533E+01 0.000E+00 0.652E+01 0.165E-03 0.129E-07 0.582E-03 -.359E+02 0.276E+02 -.483E+02 0.403E+02 -.296E+02 0.535E+02 -.437E+01 0.195E+01 -.516E+01 -.378E-03 0.302E-03 -.476E-03 0.359E+02 0.276E+02 0.483E+02 -.403E+02 -.296E+02 -.535E+02 0.437E+01 0.195E+01 0.516E+01 0.378E-03 0.302E-03 0.476E-03 0.359E+02 -.276E+02 0.483E+02 -.403E+02 0.296E+02 -.535E+02 0.437E+01 -.195E+01 0.516E+01 0.378E-03 -.302E-03 0.476E-03 -.359E+02 -.276E+02 -.483E+02 0.403E+02 0.296E+02 0.535E+02 -.437E+01 -.195E+01 -.516E+01 -.378E-03 -.302E-03 -.476E-03 0.384E+02 0.661E+02 0.216E+02 -.424E+02 -.722E+02 -.236E+02 0.395E+01 0.617E+01 0.207E+01 -.134E-03 -.695E-04 -.188E-03 -.384E+02 0.661E+02 -.216E+02 0.424E+02 -.722E+02 0.236E+02 -.395E+01 0.617E+01 -.207E+01 0.134E-03 -.691E-04 0.188E-03 -.384E+02 -.661E+02 -.216E+02 0.424E+02 0.722E+02 0.236E+02 -.395E+01 -.617E+01 -.207E+01 0.134E-03 0.695E-04 0.188E-03 0.384E+02 -.661E+02 0.216E+02 -.424E+02 0.722E+02 -.236E+02 0.395E+01 -.617E+01 0.207E+01 -.134E-03 0.691E-04 -.188E-03 -.614E+02 -.171E+02 0.487E+02 0.683E+02 0.165E+02 -.528E+02 -.684E+01 0.629E+00 0.403E+01 0.886E-03 -.331E-03 0.321E-03 0.614E+02 -.171E+02 -.487E+02 -.683E+02 0.165E+02 0.528E+02 0.684E+01 0.629E+00 -.403E+01 -.886E-03 -.331E-03 -.321E-03 0.614E+02 0.171E+02 -.487E+02 -.683E+02 -.165E+02 0.528E+02 0.684E+01 -.629E+00 -.403E+01 -.886E-03 0.331E-03 -.321E-03 -.614E+02 0.171E+02 0.487E+02 0.683E+02 -.165E+02 -.528E+02 -.684E+01 -.629E+00 0.403E+01 0.886E-03 0.331E-03 0.321E-03 -.240E+02 -.459E+02 -.242E+02 0.258E+02 0.495E+02 0.310E+02 -.180E+01 -.356E+01 -.677E+01 0.430E-03 -.327E-03 0.720E-03 0.240E+02 -.459E+02 0.242E+02 -.258E+02 0.495E+02 -.310E+02 0.180E+01 -.356E+01 0.677E+01 -.430E-03 -.327E-03 -.720E-03 0.240E+02 0.459E+02 0.242E+02 -.258E+02 -.495E+02 -.310E+02 0.180E+01 0.356E+01 0.677E+01 -.430E-03 0.327E-03 -.720E-03 -.240E+02 0.459E+02 -.242E+02 0.258E+02 -.495E+02 0.310E+02 -.180E+01 0.356E+01 -.677E+01 0.430E-03 0.327E-03 0.720E-03 -.496E+02 0.230E+02 0.644E+02 0.548E+02 -.226E+02 -.709E+02 -.522E+01 -.383E+00 0.654E+01 -.230E-03 -.137E-03 -.169E-03 0.496E+02 0.230E+02 -.644E+02 -.548E+02 -.226E+02 0.709E+02 0.522E+01 -.383E+00 -.654E+01 0.230E-03 -.136E-03 0.169E-03 0.496E+02 -.230E+02 -.644E+02 -.548E+02 0.226E+02 0.709E+02 0.522E+01 0.383E+00 -.654E+01 0.230E-03 0.137E-03 0.169E-03 -.496E+02 -.230E+02 0.644E+02 0.548E+02 0.226E+02 -.709E+02 -.522E+01 0.383E+00 0.654E+01 -.230E-03 0.136E-03 -.169E-03 -.349E+02 0.546E+02 -.234E+02 0.381E+02 -.590E+02 0.292E+02 -.324E+01 0.449E+01 -.590E+01 -.849E-04 -.979E-04 -.806E-03 0.349E+02 0.546E+02 0.234E+02 -.381E+02 -.590E+02 -.292E+02 0.324E+01 0.449E+01 0.590E+01 0.849E-04 -.980E-04 0.806E-03 0.349E+02 -.546E+02 0.234E+02 -.381E+02 0.590E+02 -.292E+02 0.324E+01 -.449E+01 0.590E+01 0.849E-04 0.979E-04 0.806E-03 -.349E+02 -.546E+02 -.234E+02 0.381E+02 0.590E+02 0.292E+02 -.324E+01 -.449E+01 -.590E+01 -.849E-04 0.980E-04 -.806E-03 -.243E+01 0.801E+02 -.262E+01 0.309E+01 -.877E+02 0.199E+01 -.688E+00 0.763E+01 0.638E+00 0.219E-04 0.147E-03 0.213E-03 0.243E+01 0.801E+02 0.262E+01 -.309E+01 -.877E+02 -.199E+01 0.688E+00 0.763E+01 -.638E+00 -.219E-04 0.147E-03 -.213E-03 0.243E+01 -.801E+02 0.262E+01 -.309E+01 0.877E+02 -.199E+01 0.688E+00 -.763E+01 -.638E+00 -.219E-04 -.147E-03 -.213E-03 -.243E+01 -.801E+02 -.262E+01 0.309E+01 0.877E+02 0.199E+01 -.688E+00 -.763E+01 0.638E+00 0.219E-04 -.147E-03 0.213E-03 0.451E+02 -.110E+02 0.210E+02 -.519E+02 0.127E+02 -.248E+02 0.671E+01 -.180E+01 0.378E+01 0.383E-03 -.199E-03 0.541E-03 -.451E+02 -.110E+02 -.210E+02 0.519E+02 0.127E+02 0.248E+02 -.671E+01 -.180E+01 -.378E+01 -.383E-03 -.199E-03 -.541E-03 -.451E+02 0.110E+02 -.210E+02 0.519E+02 -.127E+02 0.248E+02 -.671E+01 0.180E+01 -.378E+01 -.383E-03 0.199E-03 -.541E-03 0.451E+02 0.110E+02 0.210E+02 -.519E+02 -.127E+02 -.248E+02 0.671E+01 0.180E+01 0.378E+01 0.383E-03 0.199E-03 0.541E-03 -.590E+02 -.315E-05 0.158E+02 0.660E+02 0.699E-12 -.183E+02 -.703E+01 0.000E+00 0.243E+01 0.392E-03 0.719E-07 -.257E-04 0.590E+02 0.315E-05 -.158E+02 -.660E+02 -.171E-12 0.183E+02 0.703E+01 0.000E+00 -.243E+01 -.392E-03 -.719E-07 0.257E-04 0.132E+02 -.761E-06 -.791E+02 -.136E+02 -.617E-12 0.872E+02 0.404E+00 0.000E+00 -.811E+01 0.876E-03 -.312E-07 -.651E-04 -.132E+02 0.761E-06 0.791E+02 0.136E+02 0.162E-11 -.872E+02 -.404E+00 0.000E+00 0.811E+01 -.876E-03 0.312E-07 0.651E-04 ----------------------------------------------------------------------------------------------- -.817E-10 -.507E-10 -.387E-09 0.108E-12 0.862E-12 -.114E-12 -.107E-13 -.888E-15 0.124E-13 -.200E-10 -.291E-10 0.303E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37710 0.00000 3.90707 -0.004155 0.000000 -0.007040 5.48792 0.00000 5.41475 0.004155 0.000000 0.007040 2.97139 0.00000 8.71926 -0.003819 0.000000 0.015730 15.89362 0.00000 0.60256 0.003819 0.000000 -0.015730 22.84696 4.95775 7.82045 -0.000266 0.007956 -0.008035 15.74651 4.95775 1.39393 0.000266 0.007956 0.008035 5.88228 3.03803 1.44765 0.000266 -0.007956 0.008035 12.98273 3.03803 7.87417 -0.000266 -0.007956 -0.008035 9.43251 0.00000 4.66091 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50039 3.99789 4.68777 0.000000 0.000000 -0.000000 14.36462 3.99789 4.63405 0.000000 0.000000 -0.000000 19.54092 4.00497 2.21532 0.005446 -0.006918 -0.003677 19.05256 4.00497 6.99905 -0.005446 -0.006918 0.003677 9.18833 3.99080 7.05277 -0.005446 0.006918 0.003677 9.67669 3.99080 2.26905 0.005446 0.006918 -0.003677 21.18886 5.28225 4.74843 -0.004866 0.021105 -0.002699 17.40462 5.28225 4.46595 0.004866 0.021105 0.002699 7.54039 2.71352 4.51967 0.004866 -0.021105 0.002699 11.32463 2.71352 4.80215 -0.004866 -0.021105 -0.002699 16.93646 2.72880 9.22596 0.029598 -0.012409 -0.002163 21.65702 2.72880 -0.01158 -0.029598 -0.012409 0.002163 11.79279 5.26698 0.04214 -0.029598 0.012409 0.002163 7.07223 5.26698 9.27968 0.029598 0.012409 -0.002163 3.88330 0.00000 2.51177 0.003840 0.000000 0.001384 14.98171 0.00000 6.81005 -0.003840 0.000000 -0.001384 2.23354 0.00000 5.66731 0.000431 0.000000 0.001436 16.63148 0.00000 3.65451 -0.000431 0.000000 -0.001436 23.23349 6.19790 1.18214 -0.002095 0.010354 -0.008648 15.35999 6.19790 8.03224 0.002095 0.010354 0.008648 5.49575 1.79787 8.08596 0.002095 -0.010354 0.008648 13.36926 1.79787 1.23586 -0.002095 -0.010354 -0.008648 20.32444 3.85771 8.56964 0.013070 -0.025401 0.021600 18.26904 3.85771 0.64474 -0.013070 -0.025401 -0.021600 8.40481 4.13807 0.69846 -0.013070 0.025401 -0.021600 10.46020 4.13807 8.62336 0.013070 0.025401 0.021600 20.78042 4.15604 3.87858 0.005222 -0.015200 -0.007245 17.81306 4.15604 5.33579 -0.005222 -0.015200 0.007245 7.94883 3.83973 5.38952 -0.005222 0.015200 0.007245 10.91619 3.83973 3.93230 0.005222 0.015200 -0.007245 20.60611 5.11915 6.09269 0.016307 -0.002853 0.022415 17.98736 5.11915 3.12168 -0.016307 -0.002853 -0.022415 8.12313 2.87663 3.17540 -0.016307 0.002853 -0.022415 10.74188 2.87663 6.14642 0.016307 0.002853 0.022415 20.74237 6.58016 4.13464 0.015026 -0.017902 -0.008155 17.85111 6.58016 5.07973 -0.015026 -0.017902 0.008155 7.98688 1.41562 5.13345 -0.015026 0.017902 0.008155 10.87814 1.41562 4.18837 0.015026 0.017902 -0.008155 20.27499 1.43840 8.82902 0.016482 0.054700 0.034170 18.31849 1.43840 0.38535 -0.016482 0.054700 -0.034170 8.45426 6.55737 0.43908 -0.016482 -0.054700 -0.034170 10.41076 6.55737 8.88275 0.016482 -0.054700 0.034170 21.12386 2.91741 1.37067 0.008099 -0.012763 -0.030491 17.46961 2.91741 7.84370 -0.008099 -0.012763 0.030491 7.60538 5.07836 7.89742 -0.008099 0.012763 0.030491 11.25963 5.07836 1.42440 0.008099 0.012763 -0.030491 22.67549 5.35823 4.85054 -0.034267 -0.003694 0.010963 15.91799 5.35823 4.36383 0.034267 -0.003694 -0.010963 6.05376 2.63755 4.41756 0.034267 0.003694 -0.010963 12.81126 2.63755 4.90426 -0.034267 0.003694 0.010963 3.39813 2.67757 0.10959 -0.000271 0.001009 -0.001302 15.46688 2.67757 9.21223 0.000271 0.001009 0.001302 25.33111 5.31821 9.15851 0.000271 -0.001009 0.001302 13.26236 5.31821 0.05586 -0.000271 -0.001009 -0.001302 0.72079 0.00000 1.95014 0.009424 0.000000 0.001556 18.14423 0.00000 7.37168 -0.009424 0.000000 -0.001556 9.96253 0.00000 6.62019 0.011208 0.000000 0.005950 8.90249 0.00000 2.70163 -0.011208 0.000000 -0.005950 3.57072 2.75552 6.06632 -0.007395 -0.001727 -0.012290 15.29429 2.75552 3.25550 0.007395 -0.001727 0.012290 25.15852 5.24026 3.20178 0.007395 0.001727 0.012290 13.43495 5.24026 6.01259 -0.007395 0.001727 -0.012290 20.24286 5.81192 1.50249 -0.014686 -0.008656 -0.012000 18.35062 5.81192 7.71188 0.014686 -0.008656 0.012000 8.48638 2.18385 7.76561 0.014686 0.008656 0.012000 10.37863 2.18385 1.55621 -0.014686 0.008656 -0.012000 19.73073 2.23859 6.15160 0.007217 0.003403 -0.011249 18.86275 2.23859 3.06277 -0.007217 0.003403 0.011249 8.99851 5.75718 3.11650 -0.007217 -0.003403 0.011249 9.86650 5.75718 6.20532 0.007217 -0.003403 -0.011249 3.60214 2.98941 3.15498 -0.030743 -0.026990 -0.020286 15.26288 2.98941 6.16684 0.030743 -0.026990 0.020286 25.12711 5.00637 6.11312 0.030743 0.026990 0.020286 13.46637 5.00637 3.10125 -0.030743 0.026990 -0.020286 12.20948 0.00000 7.92823 0.030634 0.000000 -0.016482 6.65554 0.00000 1.39359 -0.030634 0.000000 0.016482 1.68884 0.00000 2.12501 0.006900 0.000000 0.009475 17.17617 0.00000 7.19681 -0.006900 0.000000 -0.009475 0.29115 0.00000 2.82191 -0.022015 0.000000 -0.005627 18.57387 0.00000 6.49991 0.022015 0.000000 0.005627 10.87047 0.00000 7.04084 -0.021065 0.000000 -0.027579 7.99455 0.00000 2.28098 0.021065 0.000000 0.027579 9.35098 0.00000 7.37541 0.020338 0.000000 -0.002198 9.51403 0.00000 1.94641 -0.020338 0.000000 0.002198 4.19143 2.45416 6.79854 0.029707 -0.014041 -0.003888 14.67359 2.45416 2.52328 -0.029707 -0.014041 0.003888 24.53782 5.54161 2.46956 -0.029707 0.014041 0.003888 14.05566 5.54161 6.74482 0.029707 0.014041 -0.003888 3.06867 1.93947 5.80607 -0.001383 0.006038 0.013399 15.79634 1.93947 3.51575 0.001383 0.006038 -0.013399 25.66057 6.05631 3.46202 0.001383 -0.006038 -0.013399 12.93291 6.05631 5.75235 -0.001383 -0.006038 0.013399 21.10110 5.73679 1.02316 0.034542 0.013506 0.001192 17.49238 5.73679 8.19122 -0.034542 0.013506 -0.001192 7.62815 2.25898 8.24494 -0.034542 -0.013506 -0.001192 11.23687 2.25898 1.07688 0.034542 -0.013506 0.001192 20.49060 6.25524 2.35045 -0.003840 0.022364 0.013488 18.10288 6.25524 6.86392 0.003840 0.022364 -0.013488 8.23865 1.74054 6.91765 0.003840 -0.022364 -0.013488 10.62637 1.74054 2.40417 -0.003840 -0.022364 0.013488 20.35823 2.27680 5.40555 -0.009682 -0.002148 -0.023689 18.23525 2.27680 3.80882 0.009682 -0.002148 0.023689 8.37102 5.71897 3.86255 0.009682 0.002148 0.023689 10.49400 5.71897 5.45928 -0.009682 0.002148 -0.023689 20.14734 1.69286 6.85627 -0.001481 0.004946 -0.009988 18.44614 1.69286 2.35811 0.001481 0.004946 0.009988 8.58191 6.30291 2.41183 0.001481 -0.004946 0.009988 10.28311 6.30291 6.90999 -0.001481 -0.004946 -0.009988 3.68314 2.00623 3.06696 0.000178 0.020738 0.016658 15.18188 2.00623 6.25486 -0.000178 0.020738 -0.016658 25.04611 5.98955 6.20114 -0.000178 -0.020738 -0.016658 13.54737 5.98955 3.01324 0.000178 -0.020738 0.016658 22.48967 3.20169 2.57265 0.012346 -0.005053 0.016701 16.10381 3.20169 6.64172 -0.012346 -0.005053 -0.016701 6.23957 4.79409 6.69544 -0.012346 0.005053 -0.016701 12.62544 4.79409 2.62638 0.012346 0.005053 0.016701 13.15809 0.00000 7.63178 -0.015457 0.000000 -0.006403 5.70693 0.00000 1.69004 0.015457 0.000000 0.006403 12.18706 0.00000 8.90961 0.003290 0.000000 0.003264 6.67796 0.00000 0.41222 -0.003290 0.000000 -0.003264 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1943756512 eV energy without entropy= -689.1943756512 energy(sigma->0) = -689.19437565 d Force = 0.1349533E-02[ 0.218E-03, 0.248E-02] d Energy = 0.1513697E-02-0.164E-03 d Force =-0.1658344E+01[-0.166E+01,-0.166E+01] d Ewald = 0.6367967E+00-0.230E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.9237312E-03 (-0.1522156E-01) number of electron 559.9999901 magnetization augmentation part 35.1044184 magnetization free energy = -0.676456147191E+03 energy without entropy= -0.676456147191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2992281E-03 (-0.4027513E-03) number of electron 559.9999901 magnetization augmentation part 35.1078465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1353 1.1353 free energy = -0.676456446419E+03 energy without entropy= -0.676456446419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4609772E-04 (-0.1513441E-04) number of electron 559.9999901 magnetization augmentation part 35.1098434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5607 1.0594 2.0619 free energy = -0.676456400322E+03 energy without entropy= -0.676456400322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5995760E-05 (-0.5287912E-05) number of electron 559.9999901 magnetization augmentation part 35.1098434 magnetization free energy = -0.676456394326E+03 energy without entropy= -0.676456394326E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2359 2 -35.2359 3 -34.9101 4 -34.9101 5 -34.8118 6 -34.8118 7 -34.8118 8 -34.8118 9 -38.8790 10 -38.9613 11 -38.8283 12 -38.8283 13 -38.8245 14 -38.8245 15 -38.8245 16 -38.8245 17 -95.0082 18 -95.0082 19 -95.0082 20 -95.0082 21 -94.7013 22 -94.7013 23 -94.7013 24 -94.7013 25 -93.7422 26 -93.7422 27 -93.1986 28 -93.1986 29 -93.0665 30 -93.0665 31 -93.0665 32 -93.0665 33 -74.2860 34 -74.2860 35 -74.2860 36 -74.2860 37 -74.5285 38 -74.5285 39 -74.5285 40 -74.5285 41 -74.4842 42 -74.4842 43 -74.4842 44 -74.4842 45 -74.6856 46 -74.6856 47 -74.6856 48 -74.6856 49 -74.4345 50 -74.4345 51 -74.4345 52 -74.4345 53 -74.3648 54 -74.3648 55 -74.3648 56 -74.3648 57 -74.5942 58 -74.5942 59 -74.5942 60 -74.5942 61 -74.0350 62 -74.0350 63 -74.0350 64 -74.0350 65 -75.0157 66 -75.0157 67 -74.6488 68 -74.6488 69 -74.9196 70 -74.9196 71 -74.9196 72 -74.9196 73 -74.7344 74 -74.7344 75 -74.7344 76 -74.7344 77 -75.2158 78 -75.2158 79 -75.2158 80 -75.2158 81 -74.9424 82 -74.9424 83 -74.9424 84 -74.9424 85 -74.9133 86 -74.9133 87 -38.5135 88 -38.5135 89 -38.9165 90 -38.9165 91 -37.7919 92 -37.7919 93 -38.7407 94 -38.7407 95 -38.0575 96 -38.0575 97 -38.0575 98 -38.0575 99 -38.3848 100 -38.3849 101 -38.3848 102 -38.3849 103 -38.1705 104 -38.1705 105 -38.1705 106 -38.1705 107 -38.3271 108 -38.3271 109 -38.3271 110 -38.3271 111 -38.9183 112 -38.9182 113 -38.9183 114 -38.9182 115 -38.6997 116 -38.6997 117 -38.6997 118 -38.6997 119 -38.4385 120 -38.4385 121 -38.4385 122 -38.4385 123 -38.2470 124 -38.2470 125 -38.2470 126 -38.2470 127 -38.4091 128 -38.4091 129 -38.5486 130 -38.5486 E-fermi : -0.0314 XC(G=0): -8.6743 alpha+bet : -7.9257 Fermi energy: -0.0313594435 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9610 2.00000 2 -27.9610 2.00000 3 -27.6524 2.00000 4 -27.6523 2.00000 5 -27.5496 2.00000 6 -27.5495 2.00000 7 -27.5432 2.00000 8 -27.5431 2.00000 9 -23.4651 2.00000 10 -23.4556 2.00000 11 -23.3973 2.00000 12 -23.3940 2.00000 13 -23.1309 2.00000 14 -23.1252 2.00000 15 -23.0703 2.00000 16 -23.0654 2.00000 17 -19.9736 2.00000 18 -19.9359 2.00000 19 -19.9210 2.00000 20 -19.8790 2.00000 21 -19.7681 2.00000 22 -19.7439 2.00000 23 -19.7299 2.00000 24 -19.7292 2.00000 25 -19.6801 2.00000 26 -19.6546 2.00000 27 -19.6354 2.00000 28 -19.6344 2.00000 29 -19.5597 2.00000 30 -19.5538 2.00000 31 -19.5434 2.00000 32 -19.5408 2.00000 33 -19.5336 2.00000 34 -19.5235 2.00000 35 -19.4864 2.00000 36 -19.4780 2.00000 37 -19.3053 2.00000 38 -19.2706 2.00000 39 -19.2230 2.00000 40 -19.2222 2.00000 41 -19.2041 2.00000 42 -19.1930 2.00000 43 -19.1834 2.00000 44 -19.1756 2.00000 45 -19.1727 2.00000 46 -19.1679 2.00000 47 -19.1175 2.00000 48 -19.0923 2.00000 49 -19.0901 2.00000 50 -19.0510 2.00000 51 -18.9778 2.00000 52 -18.9388 2.00000 53 -18.9379 2.00000 54 -18.9274 2.00000 55 -18.8898 2.00000 56 -18.8758 2.00000 57 -18.8714 2.00000 58 -18.8680 2.00000 59 -18.8323 2.00000 60 -18.8126 2.00000 61 -18.7761 2.00000 62 -18.7525 2.00000 63 -13.4150 2.00000 64 -13.4135 2.00000 65 -12.8430 2.00000 66 -12.8364 2.00000 67 -12.7913 2.00000 68 -12.7877 2.00000 69 -12.7041 2.00000 70 -12.7013 2.00000 71 -11.4754 2.00000 72 -11.4752 2.00000 73 -11.4678 2.00000 74 -11.4654 2.00000 75 -11.4360 2.00000 76 -11.4360 2.00000 77 -11.1888 2.00000 78 -11.1843 2.00000 79 -11.1647 2.00000 80 -11.1595 2.00000 81 -11.1564 2.00000 82 -11.1538 2.00000 83 -11.1312 2.00000 84 -11.1253 2.00000 85 -11.1010 2.00000 86 -11.0964 2.00000 87 -11.0692 2.00000 88 -11.0655 2.00000 89 -11.0475 2.00000 90 -11.0422 2.00000 91 -11.0403 2.00000 92 -11.0400 2.00000 93 -11.0291 2.00000 94 -11.0268 2.00000 95 -9.4743 2.00000 96 -9.2984 2.00000 97 -9.2710 2.00000 98 -9.0944 2.00000 99 -9.0787 2.00000 100 -8.8351 2.00000 101 -8.8290 2.00000 102 -8.6786 2.00000 103 -8.0375 2.00000 104 -7.8714 2.00000 105 -7.8419 2.00000 106 -7.6996 2.00000 107 -7.6995 2.00000 108 -7.6649 2.00000 109 -7.6252 2.00000 110 -7.5927 2.00000 111 -7.5820 2.00000 112 -7.4987 2.00000 113 -7.4793 2.00000 114 -7.4425 2.00000 115 -7.4233 2.00000 116 -7.4193 2.00000 117 -7.3912 2.00000 118 -7.3351 2.00000 119 -7.3105 2.00000 120 -7.2827 2.00000 121 -7.2718 2.00000 122 -7.2049 2.00000 123 -7.1834 2.00000 124 -7.0646 2.00000 125 -7.0220 2.00000 126 -6.9768 2.00000 127 -6.9691 2.00000 128 -6.8625 2.00000 129 -6.7886 2.00000 130 -6.7545 2.00000 131 -6.6528 2.00000 132 -6.6527 2.00000 133 -6.6350 2.00000 134 -6.5952 2.00000 135 -6.5684 2.00000 136 -6.5168 2.00000 137 -6.3825 2.00000 138 -6.3689 2.00000 139 -6.3556 2.00000 140 -6.2431 2.00000 141 -6.2229 2.00000 142 -6.2106 2.00000 143 -6.0944 2.00000 144 -6.0841 2.00000 145 -5.9500 2.00000 146 -5.9485 2.00000 147 -5.7579 2.00000 148 -5.7146 2.00000 149 -5.3378 2.00000 150 -5.3011 2.00000 151 -5.1502 2.00000 152 -5.1219 2.00000 153 -4.9376 2.00000 154 -4.8655 2.00000 155 -4.8597 2.00000 156 -4.8363 2.00000 157 -4.7811 2.00000 158 -4.6671 2.00000 159 -4.5906 2.00000 160 -4.5756 2.00000 161 -4.5590 2.00000 162 -4.4847 2.00000 163 -4.4410 2.00000 164 -4.4037 2.00000 165 -4.3358 2.00000 166 -4.2990 2.00000 167 -4.1418 2.00000 168 -4.1296 2.00000 169 -3.8148 2.00000 170 -3.7547 2.00000 171 -3.7401 2.00000 172 -3.6954 2.00000 173 -3.6503 2.00000 174 -3.6062 2.00000 175 -3.5362 2.00000 176 -3.5034 2.00000 177 -3.4723 2.00000 178 -3.4596 2.00000 179 -3.4179 2.00000 180 -3.3594 2.00000 181 -3.2797 2.00000 182 -3.2603 2.00000 183 -3.2561 2.00000 184 -3.2458 2.00000 185 -3.2043 2.00000 186 -3.1870 2.00000 187 -3.1762 2.00000 188 -3.1379 2.00000 189 -3.1352 2.00000 190 -3.1063 2.00000 191 -3.0612 2.00000 192 -2.9930 2.00000 193 -2.9761 2.00000 194 -2.9684 2.00000 195 -2.9149 2.00000 196 -2.8623 2.00000 197 -2.8425 2.00000 198 -2.8344 2.00000 199 -2.8285 2.00000 200 -2.7602 2.00000 201 -2.7548 2.00000 202 -2.6873 2.00000 203 -2.5902 2.00000 204 -2.5813 2.00000 205 -2.5632 2.00000 206 -2.5398 2.00000 207 -2.5316 2.00000 208 -2.5058 2.00000 209 -2.4100 2.00000 210 -2.3901 2.00000 211 -2.3274 2.00000 212 -2.2763 2.00000 213 -2.2752 2.00000 214 -2.2430 2.00000 215 -2.2125 2.00000 216 -2.2040 2.00000 217 -2.1462 2.00000 218 -2.1363 2.00000 219 -2.0728 2.00000 220 -2.0052 2.00000 221 -1.9859 2.00000 222 -1.9589 2.00000 223 -1.9166 2.00000 224 -1.7764 2.00000 225 -1.7741 2.00000 226 -1.7741 2.00000 227 -1.7346 2.00000 228 -1.6991 2.00000 229 -1.5800 2.00000 230 -1.5707 2.00000 231 -1.5359 2.00000 232 -1.5331 2.00000 233 -1.4932 2.00000 234 -1.4865 2.00000 235 -1.4044 2.00000 236 -1.3808 2.00000 237 -1.3204 2.00000 238 -1.2693 2.00000 239 -1.2429 2.00000 240 -1.2084 2.00000 241 -1.2082 2.00000 242 -1.1815 2.00000 243 -1.1772 2.00000 244 -1.1676 2.00000 245 -1.1384 2.00000 246 -1.0878 2.00000 247 -1.0801 2.00000 248 -1.0516 2.00000 249 -1.0399 2.00000 250 -1.0379 2.00000 251 -1.0354 2.00000 252 -0.9671 2.00000 253 -0.9622 2.00000 254 -0.9575 2.00000 255 -0.9436 2.00000 256 -0.9160 2.00000 257 -0.9011 2.00000 258 -0.8799 2.00000 259 -0.8750 2.00000 260 -0.8679 2.00000 261 -0.8481 2.00000 262 -0.8425 2.00000 263 -0.8249 2.00000 264 -0.8234 2.00000 265 -0.8020 2.00000 266 -0.7904 2.00000 267 -0.7425 2.00000 268 -0.7333 2.00000 269 -0.7134 2.00000 270 -0.7067 2.00000 271 -0.6580 2.00000 272 -0.6440 2.00000 273 -0.6423 2.00000 274 -0.6304 2.00000 275 -0.5695 2.00000 276 -0.5549 2.00000 277 -0.5500 2.00000 278 -0.5447 2.00000 279 -0.3615 2.00000 280 -0.3479 2.00000 281 4.6664 0.00000 282 5.7970 0.00000 283 6.0160 0.00000 284 6.3100 0.00000 285 6.4228 0.00000 286 6.6024 0.00000 287 6.6500 0.00000 288 6.7228 0.00000 289 6.8694 0.00000 290 6.9435 0.00000 291 7.0721 0.00000 292 7.1246 0.00000 293 7.1477 0.00000 294 7.2222 0.00000 295 7.3124 0.00000 296 7.3282 0.00000 297 7.3753 0.00000 298 7.4497 0.00000 299 7.5916 0.00000 300 7.6647 0.00000 301 7.6837 0.00000 302 7.6987 0.00000 303 7.7719 0.00000 304 7.7736 0.00000 305 7.7831 0.00000 306 7.8138 0.00000 307 7.8453 0.00000 308 7.9210 0.00000 309 7.9304 0.00000 310 8.0019 0.00000 311 8.0208 0.00000 312 8.0477 0.00000 313 8.0738 0.00000 314 8.1066 0.00000 315 8.1548 0.00000 316 8.1632 0.00000 317 8.1717 0.00000 318 8.1870 0.00000 319 8.2042 0.00000 320 8.2746 0.00000 321 8.2792 0.00000 322 8.2871 0.00000 323 8.3358 0.00000 324 8.4332 0.00000 325 8.4360 0.00000 326 8.4380 0.00000 327 8.4957 0.00000 328 8.4986 0.00000 329 8.5330 0.00000 330 8.6137 0.00000 331 8.6731 0.00000 332 8.6775 0.00000 333 8.6961 0.00000 334 8.7036 0.00000 335 8.7234 0.00000 336 8.7792 0.00000 337 8.7948 0.00000 338 8.8107 0.00000 339 8.9293 0.00000 340 8.9293 0.00000 341 8.9350 0.00000 342 8.9699 0.00000 343 9.0122 0.00000 344 9.0156 0.00000 345 9.0249 0.00000 346 9.0492 0.00000 347 9.1310 0.00000 348 9.1659 0.00000 349 9.1893 0.00000 350 9.2203 0.00000 351 9.2459 0.00000 352 9.2483 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9610 2.00000 2 -27.9610 2.00000 3 -27.6524 2.00000 4 -27.6524 2.00000 5 -27.5496 2.00000 6 -27.5496 2.00000 7 -27.5431 2.00000 8 -27.5431 2.00000 9 -23.4643 2.00000 10 -23.4564 2.00000 11 -23.3981 2.00000 12 -23.3932 2.00000 13 -23.1314 2.00000 14 -23.1247 2.00000 15 -23.0697 2.00000 16 -23.0660 2.00000 17 -19.9734 2.00000 18 -19.9362 2.00000 19 -19.9203 2.00000 20 -19.8801 2.00000 21 -19.7646 2.00000 22 -19.7428 2.00000 23 -19.7334 2.00000 24 -19.7295 2.00000 25 -19.6803 2.00000 26 -19.6534 2.00000 27 -19.6370 2.00000 28 -19.6358 2.00000 29 -19.5608 2.00000 30 -19.5514 2.00000 31 -19.5451 2.00000 32 -19.5392 2.00000 33 -19.5315 2.00000 34 -19.5258 2.00000 35 -19.4820 2.00000 36 -19.4815 2.00000 37 -19.3026 2.00000 38 -19.2729 2.00000 39 -19.2274 2.00000 40 -19.2178 2.00000 41 -19.2083 2.00000 42 -19.1935 2.00000 43 -19.1864 2.00000 44 -19.1736 2.00000 45 -19.1707 2.00000 46 -19.1676 2.00000 47 -19.1119 2.00000 48 -19.0974 2.00000 49 -19.0822 2.00000 50 -19.0568 2.00000 51 -18.9773 2.00000 52 -18.9390 2.00000 53 -18.9385 2.00000 54 -18.9276 2.00000 55 -18.8904 2.00000 56 -18.8749 2.00000 57 -18.8705 2.00000 58 -18.8683 2.00000 59 -18.8323 2.00000 60 -18.8125 2.00000 61 -18.7762 2.00000 62 -18.7526 2.00000 63 -13.4143 2.00000 64 -13.4142 2.00000 65 -12.8401 2.00000 66 -12.8395 2.00000 67 -12.7898 2.00000 68 -12.7893 2.00000 69 -12.7028 2.00000 70 -12.7023 2.00000 71 -11.4756 2.00000 72 -11.4752 2.00000 73 -11.4671 2.00000 74 -11.4662 2.00000 75 -11.4361 2.00000 76 -11.4359 2.00000 77 -11.1869 2.00000 78 -11.1867 2.00000 79 -11.1643 2.00000 80 -11.1641 2.00000 81 -11.1526 2.00000 82 -11.1524 2.00000 83 -11.1292 2.00000 84 -11.1290 2.00000 85 -11.0983 2.00000 86 -11.0982 2.00000 87 -11.0673 2.00000 88 -11.0673 2.00000 89 -11.0454 2.00000 90 -11.0450 2.00000 91 -11.0403 2.00000 92 -11.0401 2.00000 93 -11.0279 2.00000 94 -11.0278 2.00000 95 -9.4643 2.00000 96 -9.3243 2.00000 97 -9.2562 2.00000 98 -9.1286 2.00000 99 -9.0183 2.00000 100 -8.8889 2.00000 101 -8.7974 2.00000 102 -8.6836 2.00000 103 -8.0250 2.00000 104 -7.8993 2.00000 105 -7.8436 2.00000 106 -7.6983 2.00000 107 -7.6804 2.00000 108 -7.6611 2.00000 109 -7.6184 2.00000 110 -7.6171 2.00000 111 -7.5479 2.00000 112 -7.5397 2.00000 113 -7.4535 2.00000 114 -7.4262 2.00000 115 -7.4149 2.00000 116 -7.4106 2.00000 117 -7.3798 2.00000 118 -7.3723 2.00000 119 -7.3018 2.00000 120 -7.2933 2.00000 121 -7.2574 2.00000 122 -7.2165 2.00000 123 -7.1601 2.00000 124 -7.0818 2.00000 125 -7.0119 2.00000 126 -7.0067 2.00000 127 -6.9733 2.00000 128 -6.9327 2.00000 129 -6.7401 2.00000 130 -6.7242 2.00000 131 -6.6906 2.00000 132 -6.6506 2.00000 133 -6.6065 2.00000 134 -6.5816 2.00000 135 -6.5534 2.00000 136 -6.5159 2.00000 137 -6.4252 2.00000 138 -6.3655 2.00000 139 -6.3435 2.00000 140 -6.2431 2.00000 141 -6.2291 2.00000 142 -6.2104 2.00000 143 -6.0890 2.00000 144 -6.0868 2.00000 145 -5.9569 2.00000 146 -5.9396 2.00000 147 -5.7479 2.00000 148 -5.7247 2.00000 149 -5.3268 2.00000 150 -5.3084 2.00000 151 -5.1718 2.00000 152 -5.1177 2.00000 153 -4.9087 2.00000 154 -4.8928 2.00000 155 -4.8547 2.00000 156 -4.7961 2.00000 157 -4.7612 2.00000 158 -4.7189 2.00000 159 -4.5835 2.00000 160 -4.5727 2.00000 161 -4.5266 2.00000 162 -4.5083 2.00000 163 -4.4309 2.00000 164 -4.4191 2.00000 165 -4.3259 2.00000 166 -4.3240 2.00000 167 -4.1504 2.00000 168 -4.1251 2.00000 169 -3.8251 2.00000 170 -3.7697 2.00000 171 -3.7180 2.00000 172 -3.6939 2.00000 173 -3.6409 2.00000 174 -3.6073 2.00000 175 -3.5610 2.00000 176 -3.5216 2.00000 177 -3.4696 2.00000 178 -3.4557 2.00000 179 -3.4023 2.00000 180 -3.3867 2.00000 181 -3.2681 2.00000 182 -3.2623 2.00000 183 -3.2368 2.00000 184 -3.2335 2.00000 185 -3.1861 2.00000 186 -3.1759 2.00000 187 -3.1709 2.00000 188 -3.1662 2.00000 189 -3.1310 2.00000 190 -3.1071 2.00000 191 -3.0643 2.00000 192 -2.9822 2.00000 193 -2.9774 2.00000 194 -2.9479 2.00000 195 -2.9257 2.00000 196 -2.9002 2.00000 197 -2.8772 2.00000 198 -2.8371 2.00000 199 -2.8072 2.00000 200 -2.7460 2.00000 201 -2.7123 2.00000 202 -2.7024 2.00000 203 -2.5871 2.00000 204 -2.5718 2.00000 205 -2.5573 2.00000 206 -2.5476 2.00000 207 -2.5253 2.00000 208 -2.5106 2.00000 209 -2.4208 2.00000 210 -2.3869 2.00000 211 -2.3099 2.00000 212 -2.3089 2.00000 213 -2.2452 2.00000 214 -2.2407 2.00000 215 -2.2100 2.00000 216 -2.1958 2.00000 217 -2.1566 2.00000 218 -2.1246 2.00000 219 -2.1230 2.00000 220 -2.0009 2.00000 221 -1.9875 2.00000 222 -1.9512 2.00000 223 -1.9023 2.00000 224 -1.7831 2.00000 225 -1.7822 2.00000 226 -1.7747 2.00000 227 -1.7253 2.00000 228 -1.7154 2.00000 229 -1.5746 2.00000 230 -1.5731 2.00000 231 -1.5280 2.00000 232 -1.5214 2.00000 233 -1.5078 2.00000 234 -1.4559 2.00000 235 -1.4020 2.00000 236 -1.3961 2.00000 237 -1.3237 2.00000 238 -1.2640 2.00000 239 -1.2581 2.00000 240 -1.2042 2.00000 241 -1.2031 2.00000 242 -1.1837 2.00000 243 -1.1704 2.00000 244 -1.1559 2.00000 245 -1.1292 2.00000 246 -1.1089 2.00000 247 -1.0970 2.00000 248 -1.0732 2.00000 249 -1.0344 2.00000 250 -1.0146 2.00000 251 -1.0068 2.00000 252 -0.9974 2.00000 253 -0.9826 2.00000 254 -0.9638 2.00000 255 -0.9285 2.00000 256 -0.9249 2.00000 257 -0.9078 2.00000 258 -0.8948 2.00000 259 -0.8759 2.00000 260 -0.8548 2.00000 261 -0.8503 2.00000 262 -0.8297 2.00000 263 -0.8109 2.00000 264 -0.7868 2.00000 265 -0.7842 2.00000 266 -0.7712 2.00000 267 -0.7703 2.00000 268 -0.7554 2.00000 269 -0.7200 2.00000 270 -0.7154 2.00000 271 -0.6823 2.00000 272 -0.6497 2.00000 273 -0.6486 2.00000 274 -0.6203 2.00000 275 -0.5745 2.00000 276 -0.5631 2.00000 277 -0.5575 2.00000 278 -0.4985 2.00000 279 -0.3694 2.00000 280 -0.3593 2.00000 281 5.0258 0.00000 282 5.1813 0.00000 283 6.1129 0.00000 284 6.2066 0.00000 285 6.4418 0.00000 286 6.6344 0.00000 287 6.6545 0.00000 288 6.7707 0.00000 289 6.9241 0.00000 290 7.0246 0.00000 291 7.1177 0.00000 292 7.2089 0.00000 293 7.2756 0.00000 294 7.3078 0.00000 295 7.3214 0.00000 296 7.3631 0.00000 297 7.3968 0.00000 298 7.5145 0.00000 299 7.5666 0.00000 300 7.5683 0.00000 301 7.6416 0.00000 302 7.6484 0.00000 303 7.7200 0.00000 304 7.7625 0.00000 305 7.7921 0.00000 306 7.7943 0.00000 307 7.8876 0.00000 308 7.9198 0.00000 309 7.9258 0.00000 310 7.9520 0.00000 311 7.9669 0.00000 312 8.0092 0.00000 313 8.0583 0.00000 314 8.0610 0.00000 315 8.0830 0.00000 316 8.1133 0.00000 317 8.1576 0.00000 318 8.2085 0.00000 319 8.2235 0.00000 320 8.2529 0.00000 321 8.3234 0.00000 322 8.3377 0.00000 323 8.3652 0.00000 324 8.4137 0.00000 325 8.4390 0.00000 326 8.4691 0.00000 327 8.4976 0.00000 328 8.5042 0.00000 329 8.5442 0.00000 330 8.5457 0.00000 331 8.5641 0.00000 332 8.6566 0.00000 333 8.6571 0.00000 334 8.7094 0.00000 335 8.7332 0.00000 336 8.7975 0.00000 337 8.7983 0.00000 338 8.8576 0.00000 339 8.8621 0.00000 340 8.9370 0.00000 341 8.9497 0.00000 342 8.9956 0.00000 343 8.9982 0.00000 344 9.0311 0.00000 345 9.0322 0.00000 346 9.0406 0.00000 347 9.1429 0.00000 348 9.1747 0.00000 349 9.1997 0.00000 350 9.2160 0.00000 351 9.2334 0.00000 352 9.2510 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9610 2.00000 2 -27.9610 2.00000 3 -27.6524 2.00000 4 -27.6523 2.00000 5 -27.5496 2.00000 6 -27.5496 2.00000 7 -27.5432 2.00000 8 -27.5431 2.00000 9 -23.4635 2.00000 10 -23.4572 2.00000 11 -23.3990 2.00000 12 -23.3924 2.00000 13 -23.1319 2.00000 14 -23.1241 2.00000 15 -23.0692 2.00000 16 -23.0666 2.00000 17 -19.9740 2.00000 18 -19.9355 2.00000 19 -19.9206 2.00000 20 -19.8796 2.00000 21 -19.7609 2.00000 22 -19.7433 2.00000 23 -19.7344 2.00000 24 -19.7324 2.00000 25 -19.6808 2.00000 26 -19.6519 2.00000 27 -19.6391 2.00000 28 -19.6364 2.00000 29 -19.5612 2.00000 30 -19.5503 2.00000 31 -19.5469 2.00000 32 -19.5336 2.00000 33 -19.5317 2.00000 34 -19.5294 2.00000 35 -19.4817 2.00000 36 -19.4816 2.00000 37 -19.2990 2.00000 38 -19.2751 2.00000 39 -19.2330 2.00000 40 -19.2132 2.00000 41 -19.2125 2.00000 42 -19.1944 2.00000 43 -19.1880 2.00000 44 -19.1706 2.00000 45 -19.1694 2.00000 46 -19.1690 2.00000 47 -19.1025 2.00000 48 -19.1010 2.00000 49 -19.0776 2.00000 50 -19.0642 2.00000 51 -18.9779 2.00000 52 -18.9390 2.00000 53 -18.9380 2.00000 54 -18.9284 2.00000 55 -18.8909 2.00000 56 -18.8739 2.00000 57 -18.8699 2.00000 58 -18.8688 2.00000 59 -18.8324 2.00000 60 -18.8125 2.00000 61 -18.7764 2.00000 62 -18.7527 2.00000 63 -13.4150 2.00000 64 -13.4135 2.00000 65 -12.8428 2.00000 66 -12.8369 2.00000 67 -12.7907 2.00000 68 -12.7880 2.00000 69 -12.7044 2.00000 70 -12.7007 2.00000 71 -11.4760 2.00000 72 -11.4750 2.00000 73 -11.4669 2.00000 74 -11.4663 2.00000 75 -11.4362 2.00000 76 -11.4359 2.00000 77 -11.1886 2.00000 78 -11.1845 2.00000 79 -11.1643 2.00000 80 -11.1604 2.00000 81 -11.1572 2.00000 82 -11.1532 2.00000 83 -11.1319 2.00000 84 -11.1247 2.00000 85 -11.1005 2.00000 86 -11.0974 2.00000 87 -11.0695 2.00000 88 -11.0651 2.00000 89 -11.0479 2.00000 90 -11.0416 2.00000 91 -11.0408 2.00000 92 -11.0399 2.00000 93 -11.0291 2.00000 94 -11.0269 2.00000 95 -9.4744 2.00000 96 -9.2920 2.00000 97 -9.2612 2.00000 98 -9.1109 2.00000 99 -9.0510 2.00000 100 -8.8732 2.00000 101 -8.8643 2.00000 102 -8.6279 2.00000 103 -8.0293 2.00000 104 -7.8864 2.00000 105 -7.8494 2.00000 106 -7.7144 2.00000 107 -7.6929 2.00000 108 -7.6578 2.00000 109 -7.6241 2.00000 110 -7.6056 2.00000 111 -7.5906 2.00000 112 -7.4590 2.00000 113 -7.4556 2.00000 114 -7.4364 2.00000 115 -7.4304 2.00000 116 -7.4094 2.00000 117 -7.3776 2.00000 118 -7.3437 2.00000 119 -7.2946 2.00000 120 -7.2798 2.00000 121 -7.2575 2.00000 122 -7.2546 2.00000 123 -7.2002 2.00000 124 -7.0826 2.00000 125 -7.0140 2.00000 126 -6.9760 2.00000 127 -6.9738 2.00000 128 -6.8873 2.00000 129 -6.8166 2.00000 130 -6.7629 2.00000 131 -6.6453 2.00000 132 -6.6306 2.00000 133 -6.6095 2.00000 134 -6.5704 2.00000 135 -6.5391 2.00000 136 -6.5290 2.00000 137 -6.4293 2.00000 138 -6.3642 2.00000 139 -6.3596 2.00000 140 -6.2374 2.00000 141 -6.2273 2.00000 142 -6.2036 2.00000 143 -6.0987 2.00000 144 -6.0806 2.00000 145 -5.9672 2.00000 146 -5.9266 2.00000 147 -5.7383 2.00000 148 -5.7353 2.00000 149 -5.3564 2.00000 150 -5.2590 2.00000 151 -5.1936 2.00000 152 -5.1142 2.00000 153 -4.9321 2.00000 154 -4.9000 2.00000 155 -4.8090 2.00000 156 -4.8018 2.00000 157 -4.7725 2.00000 158 -4.6760 2.00000 159 -4.6388 2.00000 160 -4.5623 2.00000 161 -4.5064 2.00000 162 -4.4997 2.00000 163 -4.4945 2.00000 164 -4.3678 2.00000 165 -4.3391 2.00000 166 -4.3315 2.00000 167 -4.1561 2.00000 168 -4.1199 2.00000 169 -3.8403 2.00000 170 -3.7442 2.00000 171 -3.7408 2.00000 172 -3.6894 2.00000 173 -3.6376 2.00000 174 -3.6295 2.00000 175 -3.5215 2.00000 176 -3.5078 2.00000 177 -3.5018 2.00000 178 -3.4153 2.00000 179 -3.4142 2.00000 180 -3.4068 2.00000 181 -3.2964 2.00000 182 -3.2712 2.00000 183 -3.2351 2.00000 184 -3.2276 2.00000 185 -3.1979 2.00000 186 -3.1746 2.00000 187 -3.1613 2.00000 188 -3.1543 2.00000 189 -3.1064 2.00000 190 -3.1040 2.00000 191 -3.0713 2.00000 192 -3.0072 2.00000 193 -2.9921 2.00000 194 -2.9369 2.00000 195 -2.9137 2.00000 196 -2.8869 2.00000 197 -2.8716 2.00000 198 -2.8256 2.00000 199 -2.7909 2.00000 200 -2.7446 2.00000 201 -2.7298 2.00000 202 -2.6804 2.00000 203 -2.5849 2.00000 204 -2.5829 2.00000 205 -2.5628 2.00000 206 -2.5526 2.00000 207 -2.5414 2.00000 208 -2.4934 2.00000 209 -2.4316 2.00000 210 -2.3862 2.00000 211 -2.3331 2.00000 212 -2.2762 2.00000 213 -2.2500 2.00000 214 -2.2391 2.00000 215 -2.2016 2.00000 216 -2.1998 2.00000 217 -2.1857 2.00000 218 -2.1209 2.00000 219 -2.0611 2.00000 220 -2.0170 2.00000 221 -1.9823 2.00000 222 -1.9614 2.00000 223 -1.9199 2.00000 224 -1.7949 2.00000 225 -1.7728 2.00000 226 -1.7708 2.00000 227 -1.7638 2.00000 228 -1.7017 2.00000 229 -1.5793 2.00000 230 -1.5591 2.00000 231 -1.5268 2.00000 232 -1.5166 2.00000 233 -1.5103 2.00000 234 -1.4512 2.00000 235 -1.4004 2.00000 236 -1.3906 2.00000 237 -1.3332 2.00000 238 -1.2565 2.00000 239 -1.2554 2.00000 240 -1.2381 2.00000 241 -1.2153 2.00000 242 -1.1839 2.00000 243 -1.1652 2.00000 244 -1.1635 2.00000 245 -1.1182 2.00000 246 -1.1087 2.00000 247 -1.0661 2.00000 248 -1.0599 2.00000 249 -1.0519 2.00000 250 -1.0372 2.00000 251 -1.0049 2.00000 252 -0.9927 2.00000 253 -0.9736 2.00000 254 -0.9446 2.00000 255 -0.9427 2.00000 256 -0.9124 2.00000 257 -0.9008 2.00000 258 -0.8854 2.00000 259 -0.8772 2.00000 260 -0.8757 2.00000 261 -0.8614 2.00000 262 -0.8484 2.00000 263 -0.8279 2.00000 264 -0.7968 2.00000 265 -0.7816 2.00000 266 -0.7730 2.00000 267 -0.7608 2.00000 268 -0.7265 2.00000 269 -0.7135 2.00000 270 -0.6965 2.00000 271 -0.6817 2.00000 272 -0.6676 2.00000 273 -0.6528 2.00000 274 -0.6192 2.00000 275 -0.5868 2.00000 276 -0.5628 2.00000 277 -0.5595 2.00000 278 -0.4994 2.00000 279 -0.3653 2.00000 280 -0.3532 2.00000 281 5.2141 0.00000 282 5.4068 0.00000 283 5.4449 0.00000 284 5.9922 0.00000 285 6.5758 0.00000 286 6.6554 0.00000 287 6.8788 0.00000 288 6.9380 0.00000 289 6.9820 0.00000 290 7.0929 0.00000 291 7.1318 0.00000 292 7.1495 0.00000 293 7.2882 0.00000 294 7.3616 0.00000 295 7.3666 0.00000 296 7.3882 0.00000 297 7.3995 0.00000 298 7.4407 0.00000 299 7.4523 0.00000 300 7.5441 0.00000 301 7.5995 0.00000 302 7.7382 0.00000 303 7.7553 0.00000 304 7.7788 0.00000 305 7.8134 0.00000 306 7.8442 0.00000 307 7.8661 0.00000 308 7.9033 0.00000 309 7.9040 0.00000 310 7.9542 0.00000 311 7.9917 0.00000 312 8.0063 0.00000 313 8.0357 0.00000 314 8.0565 0.00000 315 8.0861 0.00000 316 8.0861 0.00000 317 8.1400 0.00000 318 8.1541 0.00000 319 8.1808 0.00000 320 8.2538 0.00000 321 8.2554 0.00000 322 8.2785 0.00000 323 8.3944 0.00000 324 8.4062 0.00000 325 8.4377 0.00000 326 8.4804 0.00000 327 8.5054 0.00000 328 8.5233 0.00000 329 8.5559 0.00000 330 8.5857 0.00000 331 8.6413 0.00000 332 8.6974 0.00000 333 8.7155 0.00000 334 8.7329 0.00000 335 8.7448 0.00000 336 8.7698 0.00000 337 8.7957 0.00000 338 8.8018 0.00000 339 8.8299 0.00000 340 8.8538 0.00000 341 8.9105 0.00000 342 8.9228 0.00000 343 8.9343 0.00000 344 9.0196 0.00000 345 9.0591 0.00000 346 9.0698 0.00000 347 9.0747 0.00000 348 9.1157 0.00000 349 9.1562 0.00000 350 9.1883 0.00000 351 9.2454 0.00000 352 9.2463 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9610 2.00000 2 -27.9610 2.00000 3 -27.6524 2.00000 4 -27.6523 2.00000 5 -27.5496 2.00000 6 -27.5495 2.00000 7 -27.5432 2.00000 8 -27.5431 2.00000 9 -23.4648 2.00000 10 -23.4553 2.00000 11 -23.3970 2.00000 12 -23.3939 2.00000 13 -23.1311 2.00000 14 -23.1256 2.00000 15 -23.0704 2.00000 16 -23.0656 2.00000 17 -19.9823 2.00000 18 -19.9477 2.00000 19 -19.9133 2.00000 20 -19.8674 2.00000 21 -19.7603 2.00000 22 -19.7543 2.00000 23 -19.7272 2.00000 24 -19.7253 2.00000 25 -19.6741 2.00000 26 -19.6598 2.00000 27 -19.6351 2.00000 28 -19.6329 2.00000 29 -19.5745 2.00000 30 -19.5667 2.00000 31 -19.5369 2.00000 32 -19.5357 2.00000 33 -19.5353 2.00000 34 -19.5053 2.00000 35 -19.4855 2.00000 36 -19.4795 2.00000 37 -19.3008 2.00000 38 -19.2695 2.00000 39 -19.2230 2.00000 40 -19.2222 2.00000 41 -19.2035 2.00000 42 -19.1925 2.00000 43 -19.1852 2.00000 44 -19.1783 2.00000 45 -19.1668 2.00000 46 -19.1622 2.00000 47 -19.1130 2.00000 48 -19.0978 2.00000 49 -19.0930 2.00000 50 -19.0557 2.00000 51 -18.9762 2.00000 52 -18.9415 2.00000 53 -18.9391 2.00000 54 -18.9303 2.00000 55 -18.8900 2.00000 56 -18.8756 2.00000 57 -18.8723 2.00000 58 -18.8718 2.00000 59 -18.8315 2.00000 60 -18.8115 2.00000 61 -18.7760 2.00000 62 -18.7526 2.00000 63 -13.4175 2.00000 64 -13.4170 2.00000 65 -12.8446 2.00000 66 -12.8389 2.00000 67 -12.7814 2.00000 68 -12.7800 2.00000 69 -12.7047 2.00000 70 -12.7000 2.00000 71 -11.4764 2.00000 72 -11.4758 2.00000 73 -11.4679 2.00000 74 -11.4659 2.00000 75 -11.4401 2.00000 76 -11.4395 2.00000 77 -11.1885 2.00000 78 -11.1841 2.00000 79 -11.1651 2.00000 80 -11.1598 2.00000 81 -11.1560 2.00000 82 -11.1537 2.00000 83 -11.1329 2.00000 84 -11.1260 2.00000 85 -11.1008 2.00000 86 -11.0962 2.00000 87 -11.0694 2.00000 88 -11.0650 2.00000 89 -11.0465 2.00000 90 -11.0424 2.00000 91 -11.0416 2.00000 92 -11.0404 2.00000 93 -11.0294 2.00000 94 -11.0262 2.00000 95 -9.4330 2.00000 96 -9.2411 2.00000 97 -9.2266 2.00000 98 -9.1114 2.00000 99 -9.0417 2.00000 100 -8.9072 2.00000 101 -8.9005 2.00000 102 -8.7407 2.00000 103 -7.9972 2.00000 104 -7.9254 2.00000 105 -7.9030 2.00000 106 -7.6943 2.00000 107 -7.6918 2.00000 108 -7.6762 2.00000 109 -7.6211 2.00000 110 -7.5874 2.00000 111 -7.5810 2.00000 112 -7.4943 2.00000 113 -7.4763 2.00000 114 -7.4462 2.00000 115 -7.4289 2.00000 116 -7.4100 2.00000 117 -7.3762 2.00000 118 -7.3324 2.00000 119 -7.3110 2.00000 120 -7.2932 2.00000 121 -7.2616 2.00000 122 -7.1816 2.00000 123 -7.1710 2.00000 124 -7.0923 2.00000 125 -7.0507 2.00000 126 -6.9426 2.00000 127 -6.9081 2.00000 128 -6.8951 2.00000 129 -6.7596 2.00000 130 -6.7237 2.00000 131 -6.6979 2.00000 132 -6.6527 2.00000 133 -6.5854 2.00000 134 -6.5796 2.00000 135 -6.5531 2.00000 136 -6.5124 2.00000 137 -6.3958 2.00000 138 -6.3447 2.00000 139 -6.2994 2.00000 140 -6.2797 2.00000 141 -6.2739 2.00000 142 -6.1620 2.00000 143 -6.1433 2.00000 144 -6.1323 2.00000 145 -5.9568 2.00000 146 -5.9381 2.00000 147 -5.7525 2.00000 148 -5.7115 2.00000 149 -5.3432 2.00000 150 -5.2721 2.00000 151 -5.1253 2.00000 152 -5.1085 2.00000 153 -4.9719 2.00000 154 -4.8823 2.00000 155 -4.8214 2.00000 156 -4.8134 2.00000 157 -4.8029 2.00000 158 -4.6577 2.00000 159 -4.6181 2.00000 160 -4.5802 2.00000 161 -4.5530 2.00000 162 -4.5253 2.00000 163 -4.4553 2.00000 164 -4.3621 2.00000 165 -4.3185 2.00000 166 -4.2852 2.00000 167 -4.2232 2.00000 168 -4.1998 2.00000 169 -3.8126 2.00000 170 -3.7971 2.00000 171 -3.7676 2.00000 172 -3.6480 2.00000 173 -3.6104 2.00000 174 -3.5726 2.00000 175 -3.4922 2.00000 176 -3.4510 2.00000 177 -3.4158 2.00000 178 -3.3615 2.00000 179 -3.3591 2.00000 180 -3.3214 2.00000 181 -3.3147 2.00000 182 -3.2601 2.00000 183 -3.2132 2.00000 184 -3.2065 2.00000 185 -3.1852 2.00000 186 -3.1799 2.00000 187 -3.1533 2.00000 188 -3.1498 2.00000 189 -3.1209 2.00000 190 -3.1065 2.00000 191 -3.0775 2.00000 192 -3.0600 2.00000 193 -3.0313 2.00000 194 -2.9739 2.00000 195 -2.9534 2.00000 196 -2.9147 2.00000 197 -2.9044 2.00000 198 -2.8707 2.00000 199 -2.8129 2.00000 200 -2.7846 2.00000 201 -2.7411 2.00000 202 -2.6683 2.00000 203 -2.6369 2.00000 204 -2.6185 2.00000 205 -2.6165 2.00000 206 -2.6067 2.00000 207 -2.5449 2.00000 208 -2.5306 2.00000 209 -2.4060 2.00000 210 -2.3926 2.00000 211 -2.3199 2.00000 212 -2.2860 2.00000 213 -2.2448 2.00000 214 -2.2351 2.00000 215 -2.1954 2.00000 216 -2.1916 2.00000 217 -2.1417 2.00000 218 -2.0257 2.00000 219 -2.0133 2.00000 220 -2.0004 2.00000 221 -1.9695 2.00000 222 -1.9513 2.00000 223 -1.8889 2.00000 224 -1.8013 2.00000 225 -1.7660 2.00000 226 -1.7595 2.00000 227 -1.7399 2.00000 228 -1.7357 2.00000 229 -1.5523 2.00000 230 -1.5483 2.00000 231 -1.5256 2.00000 232 -1.5213 2.00000 233 -1.5122 2.00000 234 -1.4732 2.00000 235 -1.4273 2.00000 236 -1.4034 2.00000 237 -1.3207 2.00000 238 -1.2912 2.00000 239 -1.2569 2.00000 240 -1.2095 2.00000 241 -1.1910 2.00000 242 -1.1705 2.00000 243 -1.1690 2.00000 244 -1.1637 2.00000 245 -1.1405 2.00000 246 -1.1012 2.00000 247 -1.0742 2.00000 248 -1.0455 2.00000 249 -1.0365 2.00000 250 -1.0357 2.00000 251 -0.9981 2.00000 252 -0.9805 2.00000 253 -0.9606 2.00000 254 -0.9573 2.00000 255 -0.9374 2.00000 256 -0.9139 2.00000 257 -0.9076 2.00000 258 -0.8985 2.00000 259 -0.8865 2.00000 260 -0.8823 2.00000 261 -0.8678 2.00000 262 -0.8591 2.00000 263 -0.8426 2.00000 264 -0.8196 2.00000 265 -0.8029 2.00000 266 -0.7874 2.00000 267 -0.7490 2.00000 268 -0.7481 2.00000 269 -0.7299 2.00000 270 -0.7167 2.00000 271 -0.7090 2.00000 272 -0.6533 2.00000 273 -0.6531 2.00000 274 -0.6385 2.00000 275 -0.5776 2.00000 276 -0.5712 2.00000 277 -0.5486 2.00000 278 -0.5463 2.00000 279 -0.3650 2.00000 280 -0.3396 2.00000 281 5.2501 0.00000 282 5.4596 0.00000 283 6.2340 0.00000 284 6.2464 0.00000 285 6.3546 0.00000 286 6.4505 0.00000 287 6.6037 0.00000 288 6.7911 0.00000 289 6.8086 0.00000 290 6.8808 0.00000 291 7.0346 0.00000 292 7.0712 0.00000 293 7.1183 0.00000 294 7.1518 0.00000 295 7.2841 0.00000 296 7.3336 0.00000 297 7.3336 0.00000 298 7.3388 0.00000 299 7.3773 0.00000 300 7.6187 0.00000 301 7.6237 0.00000 302 7.6257 0.00000 303 7.7261 0.00000 304 7.7814 0.00000 305 7.7820 0.00000 306 7.8309 0.00000 307 7.8756 0.00000 308 7.9458 0.00000 309 7.9560 0.00000 310 8.0463 0.00000 311 8.0492 0.00000 312 8.0659 0.00000 313 8.0707 0.00000 314 8.0929 0.00000 315 8.1283 0.00000 316 8.2008 0.00000 317 8.2346 0.00000 318 8.2436 0.00000 319 8.2584 0.00000 320 8.2918 0.00000 321 8.3450 0.00000 322 8.4075 0.00000 323 8.4089 0.00000 324 8.4330 0.00000 325 8.4830 0.00000 326 8.5128 0.00000 327 8.5392 0.00000 328 8.5782 0.00000 329 8.5787 0.00000 330 8.5803 0.00000 331 8.6016 0.00000 332 8.7596 0.00000 333 8.7598 0.00000 334 8.7797 0.00000 335 8.7883 0.00000 336 8.7998 0.00000 337 8.8312 0.00000 338 8.8742 0.00000 339 8.8997 0.00000 340 8.9125 0.00000 341 8.9210 0.00000 342 8.9499 0.00000 343 8.9810 0.00000 344 8.9835 0.00000 345 9.0758 0.00000 346 9.1000 0.00000 347 9.1069 0.00000 348 9.1178 0.00000 349 9.1230 0.00000 350 9.1236 0.00000 351 9.2298 0.00000 352 9.2841 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9610 2.00000 2 -27.9610 2.00000 3 -27.6524 2.00000 4 -27.6524 2.00000 5 -27.5496 2.00000 6 -27.5496 2.00000 7 -27.5431 2.00000 8 -27.5431 2.00000 9 -23.4640 2.00000 10 -23.4561 2.00000 11 -23.3980 2.00000 12 -23.3930 2.00000 13 -23.1317 2.00000 14 -23.1250 2.00000 15 -23.0699 2.00000 16 -23.0662 2.00000 17 -19.9821 2.00000 18 -19.9480 2.00000 19 -19.9133 2.00000 20 -19.8680 2.00000 21 -19.7569 2.00000 22 -19.7528 2.00000 23 -19.7301 2.00000 24 -19.7279 2.00000 25 -19.6722 2.00000 26 -19.6602 2.00000 27 -19.6364 2.00000 28 -19.6347 2.00000 29 -19.5711 2.00000 30 -19.5689 2.00000 31 -19.5408 2.00000 32 -19.5360 2.00000 33 -19.5299 2.00000 34 -19.5090 2.00000 35 -19.4827 2.00000 36 -19.4803 2.00000 37 -19.2975 2.00000 38 -19.2724 2.00000 39 -19.2276 2.00000 40 -19.2176 2.00000 41 -19.2066 2.00000 42 -19.1930 2.00000 43 -19.1874 2.00000 44 -19.1763 2.00000 45 -19.1665 2.00000 46 -19.1636 2.00000 47 -19.1079 2.00000 48 -19.0971 2.00000 49 -19.0888 2.00000 50 -19.0617 2.00000 51 -18.9778 2.00000 52 -18.9417 2.00000 53 -18.9381 2.00000 54 -18.9306 2.00000 55 -18.8906 2.00000 56 -18.8750 2.00000 57 -18.8730 2.00000 58 -18.8707 2.00000 59 -18.8317 2.00000 60 -18.8117 2.00000 61 -18.7761 2.00000 62 -18.7528 2.00000 63 -13.4174 2.00000 64 -13.4171 2.00000 65 -12.8420 2.00000 66 -12.8417 2.00000 67 -12.7810 2.00000 68 -12.7804 2.00000 69 -12.7023 2.00000 70 -12.7021 2.00000 71 -11.4765 2.00000 72 -11.4761 2.00000 73 -11.4673 2.00000 74 -11.4664 2.00000 75 -11.4399 2.00000 76 -11.4396 2.00000 77 -11.1866 2.00000 78 -11.1866 2.00000 79 -11.1644 2.00000 80 -11.1640 2.00000 81 -11.1527 2.00000 82 -11.1524 2.00000 83 -11.1304 2.00000 84 -11.1303 2.00000 85 -11.0982 2.00000 86 -11.0982 2.00000 87 -11.0672 2.00000 88 -11.0671 2.00000 89 -11.0448 2.00000 90 -11.0445 2.00000 91 -11.0412 2.00000 92 -11.0411 2.00000 93 -11.0277 2.00000 94 -11.0276 2.00000 95 -9.4334 2.00000 96 -9.2403 2.00000 97 -9.2244 2.00000 98 -9.1043 2.00000 99 -9.0444 2.00000 100 -8.9177 2.00000 101 -8.9016 2.00000 102 -8.7361 2.00000 103 -7.9961 2.00000 104 -7.9281 2.00000 105 -7.9008 2.00000 106 -7.7032 2.00000 107 -7.6995 2.00000 108 -7.6531 2.00000 109 -7.6239 2.00000 110 -7.5866 2.00000 111 -7.5628 2.00000 112 -7.5553 2.00000 113 -7.4877 2.00000 114 -7.4290 2.00000 115 -7.4033 2.00000 116 -7.3769 2.00000 117 -7.3732 2.00000 118 -7.3587 2.00000 119 -7.2959 2.00000 120 -7.2857 2.00000 121 -7.2624 2.00000 122 -7.1888 2.00000 123 -7.1841 2.00000 124 -7.0914 2.00000 125 -7.0626 2.00000 126 -6.9354 2.00000 127 -6.8998 2.00000 128 -6.8935 2.00000 129 -6.7605 2.00000 130 -6.7389 2.00000 131 -6.7001 2.00000 132 -6.6791 2.00000 133 -6.5782 2.00000 134 -6.5565 2.00000 135 -6.5436 2.00000 136 -6.5424 2.00000 137 -6.3785 2.00000 138 -6.3078 2.00000 139 -6.3045 2.00000 140 -6.3045 2.00000 141 -6.2699 2.00000 142 -6.1548 2.00000 143 -6.1484 2.00000 144 -6.1435 2.00000 145 -5.9520 2.00000 146 -5.9414 2.00000 147 -5.7403 2.00000 148 -5.7244 2.00000 149 -5.3189 2.00000 150 -5.2828 2.00000 151 -5.1353 2.00000 152 -5.1229 2.00000 153 -4.9275 2.00000 154 -4.9226 2.00000 155 -4.8386 2.00000 156 -4.8031 2.00000 157 -4.7453 2.00000 158 -4.7210 2.00000 159 -4.5833 2.00000 160 -4.5645 2.00000 161 -4.5638 2.00000 162 -4.5368 2.00000 163 -4.4225 2.00000 164 -4.4127 2.00000 165 -4.3170 2.00000 166 -4.2920 2.00000 167 -4.2279 2.00000 168 -4.1951 2.00000 169 -3.8191 2.00000 170 -3.8005 2.00000 171 -3.7583 2.00000 172 -3.6318 2.00000 173 -3.6008 2.00000 174 -3.5953 2.00000 175 -3.5058 2.00000 176 -3.4363 2.00000 177 -3.3920 2.00000 178 -3.3532 2.00000 179 -3.3517 2.00000 180 -3.3515 2.00000 181 -3.3271 2.00000 182 -3.2456 2.00000 183 -3.2258 2.00000 184 -3.2193 2.00000 185 -3.1916 2.00000 186 -3.1754 2.00000 187 -3.1625 2.00000 188 -3.1315 2.00000 189 -3.1155 2.00000 190 -3.0983 2.00000 191 -3.0756 2.00000 192 -3.0450 2.00000 193 -3.0440 2.00000 194 -2.9496 2.00000 195 -2.9458 2.00000 196 -2.9288 2.00000 197 -2.8870 2.00000 198 -2.8595 2.00000 199 -2.7944 2.00000 200 -2.7881 2.00000 201 -2.7420 2.00000 202 -2.7339 2.00000 203 -2.6386 2.00000 204 -2.6357 2.00000 205 -2.6094 2.00000 206 -2.5845 2.00000 207 -2.5482 2.00000 208 -2.5413 2.00000 209 -2.3990 2.00000 210 -2.3685 2.00000 211 -2.3109 2.00000 212 -2.2864 2.00000 213 -2.2538 2.00000 214 -2.2458 2.00000 215 -2.1867 2.00000 216 -2.1727 2.00000 217 -2.1649 2.00000 218 -2.0413 2.00000 219 -2.0344 2.00000 220 -1.9733 2.00000 221 -1.9711 2.00000 222 -1.9473 2.00000 223 -1.8968 2.00000 224 -1.7982 2.00000 225 -1.7738 2.00000 226 -1.7636 2.00000 227 -1.7501 2.00000 228 -1.7407 2.00000 229 -1.5553 2.00000 230 -1.5413 2.00000 231 -1.5300 2.00000 232 -1.5182 2.00000 233 -1.4877 2.00000 234 -1.4724 2.00000 235 -1.4321 2.00000 236 -1.3939 2.00000 237 -1.3260 2.00000 238 -1.3022 2.00000 239 -1.2535 2.00000 240 -1.2075 2.00000 241 -1.1829 2.00000 242 -1.1809 2.00000 243 -1.1680 2.00000 244 -1.1646 2.00000 245 -1.1212 2.00000 246 -1.1183 2.00000 247 -1.0790 2.00000 248 -1.0389 2.00000 249 -1.0386 2.00000 250 -1.0149 2.00000 251 -1.0050 2.00000 252 -0.9924 2.00000 253 -0.9795 2.00000 254 -0.9717 2.00000 255 -0.9524 2.00000 256 -0.9226 2.00000 257 -0.8956 2.00000 258 -0.8858 2.00000 259 -0.8822 2.00000 260 -0.8684 2.00000 261 -0.8606 2.00000 262 -0.8334 2.00000 263 -0.8158 2.00000 264 -0.8100 2.00000 265 -0.7995 2.00000 266 -0.7847 2.00000 267 -0.7793 2.00000 268 -0.7711 2.00000 269 -0.7202 2.00000 270 -0.7150 2.00000 271 -0.7001 2.00000 272 -0.6822 2.00000 273 -0.6473 2.00000 274 -0.6416 2.00000 275 -0.6084 2.00000 276 -0.5729 2.00000 277 -0.5617 2.00000 278 -0.4936 2.00000 279 -0.3651 2.00000 280 -0.3571 2.00000 281 5.4219 0.00000 282 5.6905 0.00000 283 5.8109 0.00000 284 5.8865 0.00000 285 6.4150 0.00000 286 6.4863 0.00000 287 6.6280 0.00000 288 6.7688 0.00000 289 6.7725 0.00000 290 6.9151 0.00000 291 7.0945 0.00000 292 7.1000 0.00000 293 7.1900 0.00000 294 7.2769 0.00000 295 7.3175 0.00000 296 7.3590 0.00000 297 7.3728 0.00000 298 7.4665 0.00000 299 7.5270 0.00000 300 7.5288 0.00000 301 7.5972 0.00000 302 7.6410 0.00000 303 7.6553 0.00000 304 7.7882 0.00000 305 7.8306 0.00000 306 7.8357 0.00000 307 7.9045 0.00000 308 7.9186 0.00000 309 7.9261 0.00000 310 7.9652 0.00000 311 8.0402 0.00000 312 8.0473 0.00000 313 8.0699 0.00000 314 8.1131 0.00000 315 8.1353 0.00000 316 8.1793 0.00000 317 8.2155 0.00000 318 8.2207 0.00000 319 8.2521 0.00000 320 8.2647 0.00000 321 8.3726 0.00000 322 8.3895 0.00000 323 8.4081 0.00000 324 8.4327 0.00000 325 8.4839 0.00000 326 8.4842 0.00000 327 8.5083 0.00000 328 8.5314 0.00000 329 8.5571 0.00000 330 8.5786 0.00000 331 8.6393 0.00000 332 8.6511 0.00000 333 8.6725 0.00000 334 8.7175 0.00000 335 8.7708 0.00000 336 8.8066 0.00000 337 8.8113 0.00000 338 8.8235 0.00000 339 8.8597 0.00000 340 8.9229 0.00000 341 8.9410 0.00000 342 8.9919 0.00000 343 9.0540 0.00000 344 9.0596 0.00000 345 9.1105 0.00000 346 9.1145 0.00000 347 9.1532 0.00000 348 9.1654 0.00000 349 9.1737 0.00000 350 9.1892 0.00000 351 9.1987 0.00000 352 9.2889 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9610 2.00000 2 -27.9610 2.00000 3 -27.6524 2.00000 4 -27.6523 2.00000 5 -27.5496 2.00000 6 -27.5495 2.00000 7 -27.5432 2.00000 8 -27.5431 2.00000 9 -23.4632 2.00000 10 -23.4569 2.00000 11 -23.3989 2.00000 12 -23.3922 2.00000 13 -23.1323 2.00000 14 -23.1245 2.00000 15 -23.0694 2.00000 16 -23.0668 2.00000 17 -19.9827 2.00000 18 -19.9473 2.00000 19 -19.9138 2.00000 20 -19.8671 2.00000 21 -19.7540 2.00000 22 -19.7531 2.00000 23 -19.7342 2.00000 24 -19.7292 2.00000 25 -19.6683 2.00000 26 -19.6605 2.00000 27 -19.6367 2.00000 28 -19.6363 2.00000 29 -19.5716 2.00000 30 -19.5687 2.00000 31 -19.5434 2.00000 32 -19.5318 2.00000 33 -19.5292 2.00000 34 -19.5128 2.00000 35 -19.4829 2.00000 36 -19.4783 2.00000 37 -19.2938 2.00000 38 -19.2744 2.00000 39 -19.2331 2.00000 40 -19.2131 2.00000 41 -19.2099 2.00000 42 -19.1935 2.00000 43 -19.1892 2.00000 44 -19.1731 2.00000 45 -19.1668 2.00000 46 -19.1655 2.00000 47 -19.0997 2.00000 48 -19.0981 2.00000 49 -19.0860 2.00000 50 -19.0673 2.00000 51 -18.9772 2.00000 52 -18.9417 2.00000 53 -18.9391 2.00000 54 -18.9312 2.00000 55 -18.8914 2.00000 56 -18.8739 2.00000 57 -18.8738 2.00000 58 -18.8697 2.00000 59 -18.8316 2.00000 60 -18.8117 2.00000 61 -18.7761 2.00000 62 -18.7529 2.00000 63 -13.4178 2.00000 64 -13.4167 2.00000 65 -12.8443 2.00000 66 -12.8392 2.00000 67 -12.7821 2.00000 68 -12.7791 2.00000 69 -12.7046 2.00000 70 -12.6998 2.00000 71 -11.4764 2.00000 72 -11.4762 2.00000 73 -11.4687 2.00000 74 -11.4650 2.00000 75 -11.4399 2.00000 76 -11.4397 2.00000 77 -11.1885 2.00000 78 -11.1842 2.00000 79 -11.1647 2.00000 80 -11.1606 2.00000 81 -11.1568 2.00000 82 -11.1532 2.00000 83 -11.1337 2.00000 84 -11.1253 2.00000 85 -11.1004 2.00000 86 -11.0972 2.00000 87 -11.0698 2.00000 88 -11.0645 2.00000 89 -11.0468 2.00000 90 -11.0423 2.00000 91 -11.0420 2.00000 92 -11.0401 2.00000 93 -11.0294 2.00000 94 -11.0260 2.00000 95 -9.4337 2.00000 96 -9.2382 2.00000 97 -9.2220 2.00000 98 -9.0956 2.00000 99 -9.0516 2.00000 100 -8.9191 2.00000 101 -8.9104 2.00000 102 -8.7310 2.00000 103 -7.9982 2.00000 104 -7.9261 2.00000 105 -7.8993 2.00000 106 -7.7156 2.00000 107 -7.6855 2.00000 108 -7.6665 2.00000 109 -7.6221 2.00000 110 -7.6012 2.00000 111 -7.5791 2.00000 112 -7.4925 2.00000 113 -7.4881 2.00000 114 -7.4373 2.00000 115 -7.4270 2.00000 116 -7.3903 2.00000 117 -7.3689 2.00000 118 -7.3121 2.00000 119 -7.3014 2.00000 120 -7.2762 2.00000 121 -7.2754 2.00000 122 -7.2127 2.00000 123 -7.1819 2.00000 124 -7.1064 2.00000 125 -7.0479 2.00000 126 -6.9258 2.00000 127 -6.8928 2.00000 128 -6.8802 2.00000 129 -6.7779 2.00000 130 -6.7680 2.00000 131 -6.6896 2.00000 132 -6.6380 2.00000 133 -6.6196 2.00000 134 -6.6177 2.00000 135 -6.5257 2.00000 136 -6.5029 2.00000 137 -6.3570 2.00000 138 -6.3084 2.00000 139 -6.3079 2.00000 140 -6.3038 2.00000 141 -6.2688 2.00000 142 -6.1797 2.00000 143 -6.1425 2.00000 144 -6.1308 2.00000 145 -5.9675 2.00000 146 -5.9221 2.00000 147 -5.7395 2.00000 148 -5.7317 2.00000 149 -5.3351 2.00000 150 -5.2252 2.00000 151 -5.1710 2.00000 152 -5.1190 2.00000 153 -4.9467 2.00000 154 -4.9157 2.00000 155 -4.8426 2.00000 156 -4.7963 2.00000 157 -4.7891 2.00000 158 -4.6551 2.00000 159 -4.5980 2.00000 160 -4.5585 2.00000 161 -4.5540 2.00000 162 -4.5438 2.00000 163 -4.4624 2.00000 164 -4.3996 2.00000 165 -4.3121 2.00000 166 -4.2998 2.00000 167 -4.2238 2.00000 168 -4.2010 2.00000 169 -3.8119 2.00000 170 -3.8004 2.00000 171 -3.7722 2.00000 172 -3.6299 2.00000 173 -3.6202 2.00000 174 -3.5686 2.00000 175 -3.4814 2.00000 176 -3.4265 2.00000 177 -3.3836 2.00000 178 -3.3830 2.00000 179 -3.3488 2.00000 180 -3.3422 2.00000 181 -3.3210 2.00000 182 -3.2683 2.00000 183 -3.2346 2.00000 184 -3.2148 2.00000 185 -3.1763 2.00000 186 -3.1654 2.00000 187 -3.1616 2.00000 188 -3.1299 2.00000 189 -3.1047 2.00000 190 -3.0948 2.00000 191 -3.0845 2.00000 192 -3.0436 2.00000 193 -3.0378 2.00000 194 -2.9766 2.00000 195 -2.9591 2.00000 196 -2.9484 2.00000 197 -2.8854 2.00000 198 -2.8319 2.00000 199 -2.8088 2.00000 200 -2.7757 2.00000 201 -2.7349 2.00000 202 -2.7196 2.00000 203 -2.6395 2.00000 204 -2.6357 2.00000 205 -2.6189 2.00000 206 -2.5701 2.00000 207 -2.5447 2.00000 208 -2.5340 2.00000 209 -2.4357 2.00000 210 -2.3543 2.00000 211 -2.2995 2.00000 212 -2.2897 2.00000 213 -2.2612 2.00000 214 -2.2445 2.00000 215 -2.1900 2.00000 216 -2.1664 2.00000 217 -2.1623 2.00000 218 -2.0517 2.00000 219 -2.0085 2.00000 220 -1.9935 2.00000 221 -1.9670 2.00000 222 -1.9643 2.00000 223 -1.9001 2.00000 224 -1.7942 2.00000 225 -1.7854 2.00000 226 -1.7686 2.00000 227 -1.7611 2.00000 228 -1.7377 2.00000 229 -1.5493 2.00000 230 -1.5399 2.00000 231 -1.5293 2.00000 232 -1.5164 2.00000 233 -1.4733 2.00000 234 -1.4730 2.00000 235 -1.4234 2.00000 236 -1.3908 2.00000 237 -1.3277 2.00000 238 -1.2897 2.00000 239 -1.2416 2.00000 240 -1.2408 2.00000 241 -1.2100 2.00000 242 -1.1999 2.00000 243 -1.1684 2.00000 244 -1.1574 2.00000 245 -1.1350 2.00000 246 -1.1245 2.00000 247 -1.0643 2.00000 248 -1.0572 2.00000 249 -1.0340 2.00000 250 -1.0067 2.00000 251 -1.0017 2.00000 252 -0.9877 2.00000 253 -0.9464 2.00000 254 -0.9397 2.00000 255 -0.9232 2.00000 256 -0.9137 2.00000 257 -0.9129 2.00000 258 -0.9111 2.00000 259 -0.8829 2.00000 260 -0.8582 2.00000 261 -0.8530 2.00000 262 -0.8521 2.00000 263 -0.8480 2.00000 264 -0.8203 2.00000 265 -0.8065 2.00000 266 -0.7856 2.00000 267 -0.7531 2.00000 268 -0.7496 2.00000 269 -0.7233 2.00000 270 -0.7181 2.00000 271 -0.7019 2.00000 272 -0.6634 2.00000 273 -0.6503 2.00000 274 -0.6461 2.00000 275 -0.6305 2.00000 276 -0.5952 2.00000 277 -0.5521 2.00000 278 -0.4942 2.00000 279 -0.3577 2.00000 280 -0.3539 2.00000 281 5.5123 0.00000 282 5.7130 0.00000 283 5.9577 0.00000 284 6.0070 0.00000 285 6.0667 0.00000 286 6.2204 0.00000 287 6.3829 0.00000 288 6.7073 0.00000 289 7.0016 0.00000 290 7.0212 0.00000 291 7.1801 0.00000 292 7.2249 0.00000 293 7.2492 0.00000 294 7.3100 0.00000 295 7.3400 0.00000 296 7.3798 0.00000 297 7.4060 0.00000 298 7.4108 0.00000 299 7.4670 0.00000 300 7.5806 0.00000 301 7.6146 0.00000 302 7.6644 0.00000 303 7.7721 0.00000 304 7.7857 0.00000 305 7.7903 0.00000 306 7.8562 0.00000 307 7.8834 0.00000 308 7.8926 0.00000 309 7.9291 0.00000 310 7.9964 0.00000 311 8.0075 0.00000 312 8.0692 0.00000 313 8.0832 0.00000 314 8.1280 0.00000 315 8.1407 0.00000 316 8.1530 0.00000 317 8.1670 0.00000 318 8.2403 0.00000 319 8.2493 0.00000 320 8.2731 0.00000 321 8.2993 0.00000 322 8.3414 0.00000 323 8.3933 0.00000 324 8.4013 0.00000 325 8.4168 0.00000 326 8.4385 0.00000 327 8.4826 0.00000 328 8.5519 0.00000 329 8.5694 0.00000 330 8.5949 0.00000 331 8.6234 0.00000 332 8.6623 0.00000 333 8.7142 0.00000 334 8.7621 0.00000 335 8.7893 0.00000 336 8.8032 0.00000 337 8.8042 0.00000 338 8.8632 0.00000 339 8.8754 0.00000 340 8.9049 0.00000 341 8.9191 0.00000 342 8.9253 0.00000 343 8.9253 0.00000 344 9.0639 0.00000 345 9.0712 0.00000 346 9.1186 0.00000 347 9.1784 0.00000 348 9.2225 0.00000 349 9.2456 0.00000 350 9.2610 0.00000 351 9.2689 0.00000 352 9.2739 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.157 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.157 -2.165 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.719 0.000 -0.000 -16.473 0.000 -0.000 -0.001 -0.001 0.000 -16.722 0.001 0.000 -16.476 0.001 -0.001 -0.001 -0.000 0.001 -16.721 -0.000 0.001 -16.475 0.000 0.000 -16.473 0.000 -0.000 -16.224 0.000 -0.000 -0.001 -0.001 0.000 -16.476 0.001 0.000 -16.227 0.001 -0.001 -0.001 -0.000 0.001 -16.475 -0.000 0.001 -16.226 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.001 -0.006 0.225 0.000 0.085 0.013 0.000 -0.073 0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.425 0.000 0.000 -1.395 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.018 0.085 0.000 3.228 0.003 0.000 -1.237 0.007 0.000 0.000 0.033 -0.013 -0.004 -0.026 0.013 0.000 0.003 3.341 0.000 0.007 -1.332 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.395 0.000 0.000 1.376 0.000 0.000 -0.029 -0.006 0.000 0.000 0.000 0.018 -0.073 0.000 -1.237 0.007 0.000 1.256 -0.017 0.000 0.000 -0.027 0.014 0.004 0.026 0.000 0.000 0.007 -1.332 0.000 -0.017 1.334 0.000 0.000 0.014 0.008 0.013 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.006 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.000 0.000 -0.004 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3000055 Edisp (eV): -12.73903 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.63660 1161.63660 1161.63660 Ewald -5436.18448 -8344.70063 -7281.58433 0.00000 -0.00000 395.27641 Hartree 5825.90004 3861.17001 4336.89552 0.00000 -0.00000 263.65143 E(xc) -2509.81821 -2514.30734 -2510.91117 0.00014 0.00003 1.26207 Local -8683.06509 -4016.64441 -5348.11862 0.00174 0.00001 -636.04907 n-local -688.31534 -696.77055 -688.28895 -0.01443 -0.00015 -1.98654 augment 157.38137 170.44587 155.95692 -0.00124 -0.00010 -0.59984 Kinetic 10186.52913 10394.25208 10188.18371 0.06322 0.00122 -21.85436 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83886 -14.94903 -13.63834 -0.00000 0.00000 0.36468 ------------------------------------------------------------------------------------- Total 0.22517 0.13260 0.13136 0.00000 0.00000 0.06479 in kB 0.24270 0.14292 0.14158 0.00000 0.00000 0.06983 external pressure = 0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.47 direct lattice vectors reciprocal lattice vectors 19.728553476 0.000000000 -0.107197016 0.050713184 -0.062539290 0.004643448 9.864276738 7.994974056 -0.053598508 0.000000000 0.125078580 0.000000000 -0.863333130 0.000000000 9.428849018 0.000576561 0.000000000 0.106110275 length of vectors 19.728844707 12.697497333 9.468291181 0.080650799 0.125078580 0.106111842 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.639E-05 0.484E+02 0.127E+03 0.824E-11 -.489E+02 0.581E+00 0.271E-19 0.496E+00 -.226E-02 -.943E-07 0.174E-02 0.127E+03 -.639E-05 -.484E+02 -.127E+03 -.918E-11 0.489E+02 -.581E+00 -.271E-19 -.496E+00 0.226E-02 0.943E-07 -.174E-02 -.133E+03 0.187E-05 0.589E+02 0.133E+03 0.155E-11 -.591E+02 0.593E+00 -.847E-21 0.141E+00 0.769E-03 0.298E-07 -.105E-02 0.133E+03 -.187E-05 -.589E+02 -.133E+03 -.173E-11 0.591E+02 -.593E+00 0.847E-21 -.141E+00 -.769E-03 -.298E-07 0.105E-02 -.349E+02 -.789E+02 -.635E+02 0.344E+02 0.783E+02 0.641E+02 0.482E+00 0.577E+00 -.462E+00 0.112E-02 0.966E-04 -.400E-02 0.349E+02 -.789E+02 0.635E+02 -.344E+02 0.783E+02 -.641E+02 -.482E+00 0.577E+00 0.462E+00 -.112E-02 0.965E-04 0.400E-02 0.349E+02 0.789E+02 0.635E+02 -.344E+02 -.783E+02 -.641E+02 -.482E+00 -.577E+00 0.462E+00 -.112E-02 -.966E-04 0.400E-02 -.349E+02 0.789E+02 -.635E+02 0.344E+02 -.783E+02 0.641E+02 0.482E+00 -.577E+00 -.462E+00 0.112E-02 -.965E-04 -.400E-02 -.732E-12 -.402E-14 -.219E-11 0.522E-12 0.104E-11 -.542E-12 0.000E+00 0.000E+00 0.000E+00 -.592E-12 0.133E-12 0.356E-12 0.320E-13 0.896E-13 0.158E-14 -.283E-12 -.154E-12 0.137E-12 0.505E-28 0.000E+00 -.404E-27 -.612E-12 -.453E-12 -.163E-11 -.667E-13 -.116E-13 -.248E-13 -.101E-11 0.590E-12 0.659E-12 0.757E-28 0.000E+00 -.202E-27 0.956E-12 0.316E-12 0.124E-11 -.487E-12 -.414E-12 0.185E-11 -.274E-12 -.187E-12 -.627E-13 0.189E-28 0.000E+00 -.101E-27 0.436E-12 0.470E-12 0.912E-12 -.157E+01 0.145E+01 0.223E+01 0.150E+01 -.132E+01 -.260E+01 0.762E-01 -.112E+00 0.356E+00 -.130E-03 -.213E-03 0.150E-02 0.157E+01 0.145E+01 -.223E+01 -.150E+01 -.132E+01 0.260E+01 -.762E-01 -.112E+00 -.356E+00 0.130E-03 -.213E-03 -.150E-02 0.157E+01 -.145E+01 -.223E+01 -.150E+01 0.132E+01 0.260E+01 -.762E-01 0.112E+00 -.356E+00 0.130E-03 0.213E-03 -.150E-02 -.157E+01 -.145E+01 0.223E+01 0.150E+01 0.132E+01 -.260E+01 0.762E-01 0.112E+00 0.356E+00 -.130E-03 0.213E-03 0.150E-02 -.549E+02 -.611E+00 -.332E+01 0.539E+02 -.112E+01 0.405E+01 0.107E+01 0.174E+01 -.744E+00 -.405E-03 0.242E-02 -.109E-03 0.549E+02 -.611E+00 0.332E+01 -.539E+02 -.112E+01 -.405E+01 -.107E+01 0.174E+01 0.744E+00 0.405E-03 0.242E-02 0.109E-03 0.549E+02 0.611E+00 0.332E+01 -.539E+02 0.112E+01 -.405E+01 -.107E+01 -.174E+01 0.744E+00 0.405E-03 -.242E-02 0.109E-03 -.549E+02 0.611E+00 -.332E+01 0.539E+02 0.112E+01 0.405E+01 0.107E+01 -.174E+01 -.744E+00 -.405E-03 -.242E-02 -.109E-03 0.487E+02 0.298E+01 0.109E+02 -.512E+02 -.167E+01 -.108E+02 0.246E+01 -.129E+01 -.474E-01 0.106E-02 -.324E-02 -.460E-03 -.487E+02 0.298E+01 -.109E+02 0.512E+02 -.167E+01 0.108E+02 -.246E+01 -.129E+01 0.474E-01 -.106E-02 -.324E-02 0.460E-03 -.487E+02 -.298E+01 -.109E+02 0.512E+02 0.167E+01 0.108E+02 -.246E+01 0.129E+01 0.474E-01 -.106E-02 0.324E-02 0.460E-03 0.487E+02 -.298E+01 0.109E+02 -.512E+02 0.167E+01 -.108E+02 0.246E+01 0.129E+01 -.474E-01 0.106E-02 0.324E-02 -.460E-03 0.112E+02 -.357E-05 -.541E+02 -.116E+02 0.500E-12 0.544E+02 0.400E+00 0.000E+00 -.227E+00 -.797E-03 0.122E-06 0.285E-02 -.112E+02 0.357E-05 0.541E+02 0.116E+02 -.184E-11 -.544E+02 -.400E+00 0.000E+00 0.227E+00 0.797E-03 -.122E-06 -.285E-02 0.337E+02 0.177E-05 0.735E+02 -.343E+02 0.299E-11 -.740E+02 0.636E+00 0.542E-19 0.538E+00 0.127E-03 -.918E-07 0.721E-03 -.337E+02 -.177E-05 -.735E+02 0.343E+02 -.307E-11 0.740E+02 -.636E+00 -.542E-19 -.538E+00 -.127E-03 0.918E-07 -.721E-03 0.194E+02 -.796E+02 0.294E+02 -.197E+02 0.798E+02 -.298E+02 0.332E+00 -.956E-01 0.284E+00 -.779E-03 0.199E-02 0.186E-02 -.194E+02 -.796E+02 -.294E+02 0.197E+02 0.798E+02 0.298E+02 -.332E+00 -.956E-01 -.284E+00 0.779E-03 0.199E-02 -.186E-02 -.194E+02 0.796E+02 -.294E+02 0.197E+02 -.798E+02 0.298E+02 -.332E+00 0.956E-01 -.284E+00 0.779E-03 -.199E-02 -.186E-02 0.194E+02 0.796E+02 0.294E+02 -.197E+02 -.798E+02 -.298E+02 0.332E+00 0.956E-01 0.284E+00 -.779E-03 -.199E-02 0.186E-02 0.248E+02 -.218E+03 0.965E+02 -.349E+02 0.253E+03 -.116E+03 0.102E+02 -.356E+02 0.195E+02 0.103E-02 -.660E-02 0.125E-02 -.248E+02 -.218E+03 -.965E+02 0.349E+02 0.253E+03 0.116E+03 -.102E+02 -.356E+02 -.195E+02 -.103E-02 -.660E-02 -.125E-02 -.248E+02 0.218E+03 -.965E+02 0.349E+02 -.253E+03 0.116E+03 -.102E+02 0.356E+02 -.195E+02 -.103E-02 0.660E-02 -.125E-02 0.248E+02 0.218E+03 0.965E+02 -.349E+02 -.253E+03 -.116E+03 0.102E+02 0.356E+02 0.195E+02 0.103E-02 0.660E-02 0.125E-02 0.820E+01 0.226E+03 0.112E+03 -.168E+02 -.263E+03 -.134E+03 0.859E+01 0.363E+02 0.218E+02 -.127E-02 -.781E-03 0.189E-02 -.820E+01 0.226E+03 -.112E+03 0.168E+02 -.263E+03 0.134E+03 -.859E+01 0.363E+02 -.218E+02 0.127E-02 -.781E-03 -.189E-02 -.820E+01 -.226E+03 -.112E+03 0.168E+02 0.263E+03 0.134E+03 -.859E+01 -.363E+02 -.218E+02 0.127E-02 0.781E-03 -.189E-02 0.820E+01 -.226E+03 0.112E+03 -.168E+02 0.263E+03 -.134E+03 0.859E+01 -.363E+02 0.218E+02 -.127E-02 0.781E-03 0.189E-02 0.358E+02 0.451E+01 -.233E+03 -.502E+02 -.545E+01 0.274E+03 0.145E+02 0.929E+00 -.415E+02 -.975E-03 0.654E-03 -.256E-02 -.358E+02 0.451E+01 0.233E+03 0.502E+02 -.545E+01 -.274E+03 -.145E+02 0.929E+00 0.415E+02 0.975E-03 0.654E-03 0.256E-02 -.358E+02 -.451E+01 0.233E+03 0.502E+02 0.545E+01 -.274E+03 -.145E+02 -.929E+00 0.415E+02 0.975E-03 -.654E-03 0.256E-02 0.358E+02 -.451E+01 -.233E+03 -.502E+02 0.545E+01 0.274E+03 0.145E+02 -.929E+00 -.415E+02 -.975E-03 -.654E-03 -.256E-02 -.108E+02 -.202E+03 0.106E+03 0.217E+01 0.236E+03 -.123E+03 0.864E+01 -.340E+02 0.176E+02 -.801E-03 0.304E-02 0.913E-03 0.108E+02 -.202E+03 -.106E+03 -.217E+01 0.236E+03 0.123E+03 -.864E+01 -.340E+02 -.176E+02 0.801E-03 0.304E-02 -.913E-03 0.108E+02 0.202E+03 -.106E+03 -.217E+01 -.236E+03 0.123E+03 -.864E+01 0.340E+02 -.176E+02 0.801E-03 -.304E-02 -.913E-03 -.108E+02 0.202E+03 0.106E+03 0.217E+01 -.236E+03 -.123E+03 0.864E+01 0.340E+02 0.176E+02 -.801E-03 -.304E-02 0.913E-03 0.136E+02 0.195E+03 0.107E+03 -.243E+02 -.228E+03 -.124E+03 0.108E+02 0.323E+02 0.175E+02 0.102E-02 0.649E-02 0.257E-02 -.136E+02 0.195E+03 -.107E+03 0.243E+02 -.228E+03 0.124E+03 -.108E+02 0.323E+02 -.175E+02 -.102E-02 0.649E-02 -.257E-02 -.136E+02 -.195E+03 -.107E+03 0.243E+02 0.228E+03 0.124E+03 -.108E+02 -.323E+02 -.175E+02 -.102E-02 -.649E-02 -.257E-02 0.136E+02 -.195E+03 0.107E+03 -.243E+02 0.228E+03 -.124E+03 0.108E+02 -.323E+02 0.175E+02 0.102E-02 -.649E-02 0.257E-02 0.280E+02 -.209E+01 -.220E+03 -.406E+02 0.301E+01 0.259E+03 0.126E+02 -.920E+00 -.390E+02 0.955E-03 -.306E-02 -.283E-02 -.280E+02 -.209E+01 0.220E+03 0.406E+02 0.301E+01 -.259E+03 -.126E+02 -.920E+00 0.390E+02 -.955E-03 -.306E-02 0.283E-02 -.280E+02 0.209E+01 0.220E+03 0.406E+02 -.301E+01 -.259E+03 -.126E+02 0.920E+00 0.390E+02 -.955E-03 0.306E-02 0.283E-02 0.280E+02 0.209E+01 -.220E+03 -.406E+02 -.301E+01 0.259E+03 0.126E+02 0.920E+00 -.390E+02 0.955E-03 0.306E-02 -.283E-02 -.246E+03 -.500E+02 -.110E+02 0.286E+03 0.566E+02 0.148E+02 -.405E+02 -.661E+01 -.383E+01 -.128E-03 0.110E-02 -.922E-03 0.246E+03 -.500E+02 0.110E+02 -.286E+03 0.566E+02 -.148E+02 0.405E+02 -.661E+01 0.383E+01 0.128E-03 0.110E-02 0.922E-03 0.246E+03 0.500E+02 0.110E+02 -.286E+03 -.566E+02 -.148E+02 0.405E+02 0.661E+01 0.383E+01 0.128E-03 -.110E-02 0.922E-03 -.246E+03 0.500E+02 -.110E+02 0.286E+03 -.566E+02 0.148E+02 -.405E+02 0.661E+01 -.383E+01 -.128E-03 -.110E-02 -.922E-03 -.273E+03 0.194E+02 -.137E+01 0.320E+03 -.209E+02 0.215E+01 -.471E+02 0.156E+01 -.821E+00 -.239E-02 -.130E-02 0.276E-03 0.273E+03 0.194E+02 0.137E+01 -.320E+03 -.209E+02 -.215E+01 0.471E+02 0.156E+01 0.821E+00 0.239E-02 -.130E-02 -.276E-03 0.273E+03 -.194E+02 0.137E+01 -.320E+03 0.209E+02 -.215E+01 0.471E+02 -.156E+01 0.821E+00 0.239E-02 0.130E-02 -.276E-03 -.273E+03 -.194E+02 -.137E+01 0.320E+03 0.209E+02 0.215E+01 -.471E+02 -.156E+01 -.821E+00 -.239E-02 0.130E-02 0.276E-03 -.756E+01 -.329E-05 -.117E+03 -.724E+01 0.772E-12 0.847E+02 0.148E+02 0.000E+00 0.323E+02 -.524E-03 -.208E-07 0.326E-02 0.756E+01 0.329E-05 0.117E+03 0.724E+01 -.171E-11 -.847E+02 -.148E+02 0.000E+00 -.323E+02 0.524E-03 0.208E-07 -.326E-02 -.142E+01 0.807E-05 -.104E+03 -.187E+01 0.734E-11 0.714E+02 0.330E+01 0.271E-19 0.331E+02 -.830E-03 0.136E-07 -.611E-02 0.142E+01 -.807E-05 0.104E+03 0.187E+01 -.241E-11 -.714E+02 -.330E+01 -.271E-19 -.331E+02 0.830E-03 -.136E-07 0.611E-02 0.221E+02 0.528E+02 0.484E+00 -.281E+02 -.203E+02 -.968E+01 0.603E+01 -.326E+02 0.923E+01 0.246E-04 -.314E-03 -.253E-02 -.221E+02 0.528E+02 -.484E+00 0.281E+02 -.203E+02 0.968E+01 -.603E+01 -.326E+02 -.923E+01 -.239E-04 -.315E-03 0.253E-02 -.221E+02 -.528E+02 -.484E+00 0.281E+02 0.203E+02 0.968E+01 -.603E+01 0.326E+02 -.923E+01 -.246E-04 0.314E-03 0.253E-02 0.221E+02 -.528E+02 0.484E+00 -.281E+02 0.203E+02 -.968E+01 0.603E+01 0.326E+02 0.923E+01 0.239E-04 0.315E-03 -.253E-02 0.198E+02 -.109E+03 0.142E+03 -.566E+02 0.104E+03 -.158E+03 0.368E+02 0.553E+01 0.159E+02 0.404E-03 0.156E-02 0.486E-02 -.198E+02 -.109E+03 -.142E+03 0.566E+02 0.104E+03 0.158E+03 -.368E+02 0.553E+01 -.159E+02 -.404E-03 0.156E-02 -.486E-02 -.198E+02 0.109E+03 -.142E+03 0.566E+02 -.104E+03 0.158E+03 -.368E+02 -.553E+01 -.159E+02 -.404E-03 -.156E-02 -.486E-02 0.198E+02 0.109E+03 0.142E+03 -.566E+02 -.104E+03 -.158E+03 0.368E+02 -.553E+01 0.159E+02 0.404E-03 -.156E-02 0.486E-02 0.249E+02 0.111E+03 0.944E+02 -.622E+02 -.998E+02 -.948E+02 0.373E+02 -.111E+02 0.379E+00 -.994E-03 -.145E-03 -.526E-02 -.249E+02 0.111E+03 -.944E+02 0.622E+02 -.998E+02 0.948E+02 -.373E+02 -.111E+02 -.379E+00 0.994E-03 -.145E-03 0.526E-02 -.249E+02 -.111E+03 -.944E+02 0.622E+02 0.998E+02 0.948E+02 -.373E+02 0.111E+02 -.379E+00 0.994E-03 0.145E-03 0.526E-02 0.249E+02 -.111E+03 0.944E+02 -.622E+02 0.998E+02 -.948E+02 0.373E+02 0.111E+02 0.379E+00 -.994E-03 0.145E-03 -.526E-02 -.185E+02 0.342E+02 -.289E+02 0.399E+02 -.123E+02 0.419E+02 -.213E+02 -.220E+02 -.130E+02 -.294E-04 -.337E-03 0.295E-02 0.185E+02 0.342E+02 0.289E+02 -.399E+02 -.123E+02 -.419E+02 0.213E+02 -.220E+02 0.130E+02 0.296E-04 -.336E-03 -.295E-02 0.185E+02 -.342E+02 0.289E+02 -.399E+02 0.123E+02 -.419E+02 0.213E+02 0.220E+02 0.130E+02 0.294E-04 0.337E-03 -.295E-02 -.185E+02 -.342E+02 -.289E+02 0.399E+02 0.123E+02 0.419E+02 -.213E+02 0.220E+02 -.130E+02 -.296E-04 0.336E-03 0.295E-02 0.348E+02 -.346E-05 -.489E+02 -.630E+02 -.222E-11 0.262E+02 0.282E+02 0.271E-19 0.227E+02 0.219E-02 0.172E-06 -.387E-02 -.348E+02 0.346E-05 0.489E+02 0.630E+02 0.235E-12 -.262E+02 -.282E+02 -.271E-19 -.227E+02 -.219E-02 -.172E-06 0.387E-02 -.728E+02 -.848E-05 -.349E+02 0.807E+02 0.171E-12 0.363E+02 -.788E+01 0.424E-21 -.131E+01 -.826E-03 -.411E-08 0.341E-03 0.728E+02 0.848E-05 0.349E+02 -.807E+02 -.319E-12 -.363E+02 0.788E+01 -.424E-21 0.131E+01 0.826E-03 0.411E-08 -.341E-03 0.301E+02 -.623E-06 -.927E+02 -.339E+02 0.151E-12 0.100E+03 0.383E+01 0.339E-20 -.754E+01 0.247E-03 -.432E-07 0.155E-03 -.301E+02 0.623E-06 0.927E+02 0.339E+02 -.350E-12 -.100E+03 -.383E+01 -.339E-20 0.754E+01 -.247E-03 0.432E-07 -.155E-03 -.523E+02 0.609E-06 -.393E+02 0.590E+02 0.149E-12 0.423E+02 -.667E+01 0.000E+00 -.297E+01 -.455E-03 -.257E-08 -.109E-02 0.523E+02 -.609E-06 0.393E+02 -.590E+02 -.996E-13 -.423E+02 0.667E+01 0.000E+00 0.297E+01 0.455E-03 0.257E-08 0.109E-02 0.496E+02 0.315E-05 -.872E+02 -.550E+02 0.994E-12 0.938E+02 0.534E+01 0.000E+00 -.652E+01 0.101E-03 0.136E-07 -.118E-02 -.496E+02 -.315E-05 0.872E+02 0.550E+02 -.264E-12 -.938E+02 -.534E+01 0.000E+00 0.652E+01 -.101E-03 -.136E-07 0.118E-02 -.359E+02 0.276E+02 -.482E+02 0.403E+02 -.296E+02 0.534E+02 -.436E+01 0.195E+01 -.515E+01 -.164E-03 -.770E-04 -.777E-03 0.359E+02 0.276E+02 0.482E+02 -.403E+02 -.296E+02 -.534E+02 0.436E+01 0.195E+01 0.515E+01 0.164E-03 -.770E-04 0.777E-03 0.359E+02 -.276E+02 0.482E+02 -.403E+02 0.296E+02 -.534E+02 0.436E+01 -.195E+01 0.515E+01 0.164E-03 0.770E-04 0.777E-03 -.359E+02 -.276E+02 -.482E+02 0.403E+02 0.296E+02 0.534E+02 -.436E+01 -.195E+01 -.515E+01 -.164E-03 0.770E-04 -.777E-03 0.384E+02 0.661E+02 0.215E+02 -.424E+02 -.723E+02 -.236E+02 0.396E+01 0.617E+01 0.207E+01 -.142E-04 0.347E-04 -.279E-03 -.384E+02 0.661E+02 -.215E+02 0.424E+02 -.723E+02 0.236E+02 -.396E+01 0.617E+01 -.207E+01 0.141E-04 0.348E-04 0.278E-03 -.384E+02 -.661E+02 -.215E+02 0.424E+02 0.723E+02 0.236E+02 -.396E+01 -.617E+01 -.207E+01 0.142E-04 -.347E-04 0.279E-03 0.384E+02 -.661E+02 0.215E+02 -.424E+02 0.723E+02 -.236E+02 0.396E+01 -.617E+01 0.207E+01 -.141E-04 -.348E-04 -.278E-03 -.613E+02 -.172E+02 0.487E+02 0.682E+02 0.166E+02 -.527E+02 -.683E+01 0.621E+00 0.402E+01 0.153E-03 0.235E-03 0.496E-03 0.613E+02 -.172E+02 -.487E+02 -.682E+02 0.166E+02 0.527E+02 0.683E+01 0.621E+00 -.402E+01 -.153E-03 0.235E-03 -.496E-03 0.613E+02 0.172E+02 -.487E+02 -.682E+02 -.166E+02 0.527E+02 0.683E+01 -.621E+00 -.402E+01 -.153E-03 -.235E-03 -.496E-03 -.613E+02 0.172E+02 0.487E+02 0.682E+02 -.166E+02 -.527E+02 -.683E+01 -.621E+00 0.402E+01 0.153E-03 -.235E-03 0.496E-03 -.240E+02 -.459E+02 -.241E+02 0.258E+02 0.494E+02 0.309E+02 -.179E+01 -.355E+01 -.675E+01 0.439E-04 0.380E-03 0.105E-02 0.240E+02 -.459E+02 0.241E+02 -.258E+02 0.494E+02 -.309E+02 0.179E+01 -.355E+01 0.675E+01 -.440E-04 0.380E-03 -.105E-02 0.240E+02 0.459E+02 0.241E+02 -.258E+02 -.494E+02 -.309E+02 0.179E+01 0.355E+01 0.675E+01 -.439E-04 -.380E-03 -.105E-02 -.240E+02 0.459E+02 -.241E+02 0.258E+02 -.494E+02 0.309E+02 -.179E+01 0.355E+01 -.675E+01 0.440E-04 -.380E-03 0.105E-02 -.495E+02 0.230E+02 0.644E+02 0.547E+02 -.226E+02 -.709E+02 -.521E+01 -.387E+00 0.654E+01 -.488E-03 -.959E-04 -.592E-05 0.495E+02 0.230E+02 -.644E+02 -.547E+02 -.226E+02 0.709E+02 0.521E+01 -.387E+00 -.654E+01 0.488E-03 -.958E-04 0.591E-05 0.495E+02 -.230E+02 -.644E+02 -.547E+02 0.226E+02 0.709E+02 0.521E+01 0.387E+00 -.654E+01 0.488E-03 0.959E-04 0.592E-05 -.495E+02 -.230E+02 0.644E+02 0.547E+02 0.226E+02 -.709E+02 -.521E+01 0.387E+00 0.654E+01 -.488E-03 0.958E-04 -.591E-05 -.349E+02 0.546E+02 -.234E+02 0.382E+02 -.591E+02 0.292E+02 -.324E+01 0.449E+01 -.590E+01 -.282E-03 0.619E-04 -.856E-03 0.349E+02 0.546E+02 0.234E+02 -.382E+02 -.591E+02 -.292E+02 0.324E+01 0.449E+01 0.590E+01 0.282E-03 0.619E-04 0.856E-03 0.349E+02 -.546E+02 0.234E+02 -.382E+02 0.591E+02 -.292E+02 0.324E+01 -.449E+01 0.590E+01 0.282E-03 -.619E-04 0.856E-03 -.349E+02 -.546E+02 -.234E+02 0.382E+02 0.591E+02 0.292E+02 -.324E+01 -.449E+01 -.590E+01 -.282E-03 -.619E-04 -.856E-03 -.251E+01 0.802E+02 -.264E+01 0.318E+01 -.879E+02 0.200E+01 -.696E+00 0.766E+01 0.639E+00 -.366E-04 0.310E-03 0.508E-03 0.251E+01 0.802E+02 0.264E+01 -.318E+01 -.879E+02 -.200E+01 0.696E+00 0.766E+01 -.639E+00 0.366E-04 0.310E-03 -.508E-03 0.251E+01 -.802E+02 0.264E+01 -.318E+01 0.879E+02 -.200E+01 0.696E+00 -.766E+01 -.639E+00 0.366E-04 -.310E-03 -.508E-03 -.251E+01 -.802E+02 -.264E+01 0.318E+01 0.879E+02 0.200E+01 -.696E+00 -.766E+01 0.639E+00 -.366E-04 -.310E-03 0.508E-03 0.452E+02 -.109E+02 0.210E+02 -.520E+02 0.127E+02 -.248E+02 0.672E+01 -.180E+01 0.378E+01 0.231E-03 -.786E-04 0.702E-03 -.452E+02 -.109E+02 -.210E+02 0.520E+02 0.127E+02 0.248E+02 -.672E+01 -.180E+01 -.378E+01 -.231E-03 -.786E-04 -.702E-03 -.452E+02 0.109E+02 -.210E+02 0.520E+02 -.127E+02 0.248E+02 -.672E+01 0.180E+01 -.378E+01 -.231E-03 0.786E-04 -.702E-03 0.452E+02 0.109E+02 0.210E+02 -.520E+02 -.127E+02 -.248E+02 0.672E+01 0.180E+01 0.378E+01 0.231E-03 0.786E-04 0.702E-03 -.590E+02 -.346E-05 0.159E+02 0.661E+02 -.385E-12 -.183E+02 -.704E+01 -.847E-21 0.243E+01 -.595E-04 0.191E-07 -.416E-03 0.590E+02 0.346E-05 -.159E+02 -.661E+02 0.100E-13 0.183E+02 0.704E+01 0.847E-21 -.243E+01 0.595E-04 -.191E-07 0.416E-03 0.132E+02 -.838E-06 -.790E+02 -.136E+02 -.224E-12 0.871E+02 0.402E+00 0.000E+00 -.810E+01 0.148E-03 -.319E-07 0.176E-03 -.132E+02 0.838E-06 0.790E+02 0.136E+02 0.116E-12 -.871E+02 -.402E+00 0.000E+00 0.810E+01 -.148E-03 0.319E-07 -.176E-03 ----------------------------------------------------------------------------------------------- -.304E-10 -.102E-10 0.176E-09 -.604E-13 -.113E-12 -.554E-12 -.450E-14 -.266E-14 0.711E-14 -.256E-10 -.110E-10 -.452E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37721 0.00000 3.90715 -0.002750 0.000000 -0.006803 5.48801 0.00000 5.41451 0.002750 -0.000000 0.006803 2.97163 0.00000 8.71956 -0.003604 0.000000 0.016042 15.89359 0.00000 0.60210 0.003604 -0.000000 -0.016042 22.84756 4.95711 7.82039 -0.000807 0.006929 -0.006600 15.74621 4.95711 1.39407 0.000807 0.006929 0.006600 5.88194 3.03786 1.44767 0.000807 -0.006929 0.006600 12.98328 3.03786 7.87398 -0.000807 -0.006929 -0.006600 9.43261 0.00000 4.66083 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50047 3.99749 4.68763 0.000000 0.000000 -0.000000 14.36475 3.99749 4.63403 0.000000 0.000000 -0.000000 19.54137 4.00436 2.21580 0.004081 -0.006587 -0.009517 19.05240 4.00436 6.99865 -0.004081 -0.006587 0.009517 9.18812 3.99062 7.05225 -0.004081 0.006587 0.009517 9.67710 3.99062 2.26940 0.004081 0.006587 -0.009517 21.18912 5.28191 4.74873 -0.013703 -0.007800 0.005957 17.40465 5.28191 4.46573 0.013703 -0.007800 -0.005957 7.54038 2.71306 4.51933 0.013703 0.007800 -0.005957 11.32484 2.71306 4.80232 -0.013703 0.007800 0.005957 16.93684 2.72824 9.22579 -0.010682 0.010416 -0.012031 21.65693 2.72824 -0.01134 0.010682 0.010416 0.012031 11.79266 5.26674 0.04226 0.010682 -0.010416 0.012031 7.07256 5.26674 9.27939 -0.010682 -0.010416 -0.012031 3.88294 0.00000 2.51176 0.002312 0.000000 0.002980 14.98228 0.00000 6.80989 -0.002312 0.000000 -0.002980 2.23396 0.00000 5.66801 -0.000828 -0.000000 0.000476 16.63126 0.00000 3.65364 0.000828 0.000000 -0.000476 23.23308 6.19766 1.18196 -0.000934 0.009106 -0.006043 15.36069 6.19766 8.03250 0.000934 0.009106 0.006043 5.49641 1.79731 8.08610 0.000934 -0.009106 0.006043 13.36881 1.79731 1.23555 -0.000934 -0.009106 -0.006043 20.32474 3.85673 8.56975 0.005073 -0.002934 0.002168 18.26903 3.85673 0.64470 -0.005073 -0.002934 -0.002168 8.40476 4.13824 0.69830 -0.005073 0.002934 -0.002168 10.46046 4.13824 8.62335 0.005073 0.002934 0.002168 20.78089 4.15541 3.87894 0.003772 -0.010701 -0.008272 17.81289 4.15541 5.33552 -0.003772 -0.010701 0.008272 7.94861 3.83956 5.38912 -0.003772 0.010701 0.008272 10.91661 3.83956 3.93253 0.003772 0.010701 -0.008272 20.60634 5.11818 6.09292 0.015830 0.001965 0.020894 17.98744 5.11818 3.12154 -0.015830 0.001965 -0.020894 8.12316 2.87679 3.17514 -0.015830 -0.001965 -0.020894 10.74206 2.87679 6.14651 0.015830 -0.001965 0.020894 20.74263 6.57939 4.13526 0.008507 -0.000230 -0.017346 17.85114 6.57939 5.07920 -0.008507 -0.000230 0.017346 7.98686 1.41558 5.13280 -0.008507 0.000230 0.017346 10.87836 1.41558 4.18885 0.008507 0.000230 -0.017346 20.27539 1.43909 8.82929 -0.004381 0.001885 0.013365 18.31838 1.43909 0.38516 0.004381 0.001885 -0.013365 8.45411 6.55588 0.43876 0.004381 -0.001885 -0.013365 10.41111 6.55588 8.88289 -0.004381 -0.001885 0.013365 21.12419 2.91695 1.37039 -0.005793 -0.009144 -0.000656 17.46959 2.91695 7.84406 0.005793 -0.009144 0.000656 7.60531 5.07802 7.89766 0.005793 0.009144 0.000656 11.25991 5.07802 1.42399 -0.005793 0.009144 -0.000656 22.67539 5.35750 4.85096 -0.017840 0.000866 0.010432 15.91839 5.35750 4.36350 0.017840 0.000866 -0.010432 6.05411 2.63747 4.41709 0.017840 -0.000866 -0.010432 12.81111 2.63747 4.90456 -0.017840 -0.000866 0.010432 3.39821 2.67695 0.11008 -0.008006 0.002727 -0.005245 15.46701 2.67695 9.21157 0.008006 0.002727 0.005245 25.33128 5.31803 9.15797 0.008006 -0.002727 0.005245 13.26249 5.31803 0.05648 -0.008006 -0.002727 -0.005245 0.72048 0.00000 1.94949 0.012347 0.000000 0.018323 18.14474 0.00000 7.37216 -0.012347 0.000000 -0.018323 9.96284 0.00000 6.62024 0.001133 0.000000 -0.011735 8.90238 0.00000 2.70141 -0.001133 0.000000 0.011735 3.57126 2.75549 6.06623 0.009380 0.001096 0.003337 15.29396 2.75549 3.25542 -0.009380 0.001096 -0.003337 25.15824 5.23948 3.20182 -0.009380 -0.001096 -0.003337 13.43553 5.23948 6.01264 0.009380 -0.001096 0.003337 20.24271 5.81105 1.50298 0.012406 0.007887 0.006418 18.35107 5.81105 7.71147 -0.012406 0.007887 -0.006418 8.48679 2.18393 7.76507 -0.012406 -0.007887 -0.006418 10.37843 2.18393 1.55658 0.012406 -0.007887 0.006418 19.73087 2.23870 6.15111 0.006110 -0.000208 -0.010399 18.86290 2.23870 3.06335 -0.006110 -0.000208 0.010399 8.99863 5.75628 3.11695 -0.006110 0.000208 0.010399 9.86659 5.75628 6.20470 0.006110 0.000208 -0.010399 3.60152 2.98852 3.15496 -0.008198 0.003848 -0.001169 15.26370 2.98852 6.16669 0.008198 0.003848 0.001169 25.12798 5.00645 6.11309 0.008198 -0.003848 0.001169 13.46580 5.00645 3.10136 -0.008198 -0.003848 -0.001169 12.21062 0.00000 7.92775 0.009346 0.000000 0.004047 6.65460 0.00000 1.39390 -0.009346 0.000000 -0.004047 1.68830 0.00000 2.12624 0.007122 0.000000 0.001508 17.17692 0.00000 7.19542 -0.007122 0.000000 -0.001508 0.29040 0.00000 2.82118 -0.024927 0.000000 -0.011622 18.57482 0.00000 6.50048 0.024927 0.000000 0.011622 10.87067 0.00000 7.04015 -0.011485 0.000000 -0.018392 7.99455 0.00000 2.28150 0.011485 0.000000 0.018392 9.35102 0.00000 7.37508 0.020152 0.000000 0.005386 9.51420 0.00000 1.94658 -0.020152 0.000000 -0.005386 4.19279 2.45406 6.79831 0.020351 -0.009793 -0.012821 14.67243 2.45406 2.52334 -0.020351 -0.009793 0.012821 24.53670 5.54092 2.46974 -0.020351 0.009793 0.012821 14.05707 5.54092 6.74471 0.020351 0.009793 -0.012821 3.06914 1.93959 5.80673 -0.007504 -0.002625 0.009513 15.79608 1.93959 3.51492 0.007504 -0.002625 -0.009513 25.66036 6.05538 3.46133 0.007504 0.002625 -0.009513 12.93342 6.05538 5.75313 -0.007504 0.002625 0.009513 21.10184 5.73672 1.02418 0.018650 0.013007 0.008040 17.49193 5.73672 8.19028 -0.018650 0.013007 -0.008040 7.62766 2.25825 8.24388 -0.018650 -0.013007 -0.008040 11.23757 2.25825 1.07777 0.018650 -0.013007 0.008040 20.49041 6.25487 2.35155 -0.013668 0.007504 -0.012361 18.10336 6.25487 6.86290 0.013668 0.007504 0.012361 8.23908 1.74011 6.91650 0.013668 -0.007504 0.012361 10.62614 1.74011 2.40515 -0.013668 -0.007504 -0.012361 20.35767 2.27729 5.40444 -0.008799 -0.003271 -0.020481 18.23611 2.27729 3.81002 0.008799 -0.003271 0.020481 8.37183 5.71769 3.86362 0.008799 0.003271 0.020481 10.49339 5.71769 5.45804 -0.008799 0.003271 -0.020481 20.14764 1.69275 6.85554 0.000212 0.006451 -0.014335 18.44613 1.69275 2.35891 -0.000212 0.006451 0.014335 8.58186 6.30222 2.41251 -0.000212 -0.006451 0.014335 10.28336 6.30222 6.90914 0.000212 -0.006451 -0.014335 3.68324 2.00622 3.06714 0.002234 -0.012009 0.013097 15.18198 2.00622 6.25451 -0.002234 -0.012009 -0.013097 25.04626 5.98875 6.20091 -0.002234 0.012009 -0.013097 13.54752 5.98875 3.01354 0.002234 0.012009 0.013097 22.48945 3.20039 2.57342 -0.008226 0.000952 0.003996 16.10432 3.20039 6.64104 0.008226 0.000952 -0.003996 6.24004 4.79458 6.69463 0.008226 -0.000952 -0.003996 12.62518 4.79458 2.62702 -0.008226 -0.000952 0.003996 13.15873 0.00000 7.63143 0.002807 -0.000000 -0.012378 5.70649 0.00000 1.69022 -0.002807 0.000000 0.012378 12.18841 0.00000 8.90946 0.002029 0.000000 -0.011497 6.67681 0.00000 0.41219 -0.002029 0.000000 0.011497 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1954266428 eV energy without entropy= -689.1954266428 energy(sigma->0) = -689.19542664 d Force = 0.1018831E-02[ 0.511E-03, 0.153E-02] d Energy = 0.1050992E-02-0.322E-04 d Force =-0.3038922E+01[-0.304E+01,-0.304E+01] d Ewald =-0.1903850E+01-0.114E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001051 1 .order -0.001036 -0.001576 -0.000495 (g-gl).g = 0.369E-02 g.g = 0.439E-02 gl.gl = 0.897E-02 g(Force) = 0.429E-02 g(Stress)= 0.935E-04 ortho = 0.609E-03 gamma = 0.41062 trial = 0.33996 opt step = 0.49551 (harmonic = 0.49551) maximal distance =0.00189456 next E = -689.195525 (d E = -0.00115) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.7186896E-03 (-0.3203380E-02) number of electron 559.9999901 magnetization augmentation part 35.1087933 magnetization free energy = -0.676455681632E+03 energy without entropy= -0.676455681632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.6400994E-04 (-0.8522278E-04) number of electron 559.9999901 magnetization augmentation part 35.1102815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1492 1.1492 free energy = -0.676455745642E+03 energy without entropy= -0.676455745642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.9601375E-05 (-0.3199165E-05) number of electron 559.9999901 magnetization augmentation part 35.1102815 magnetization free energy = -0.676455736041E+03 energy without entropy= -0.676455736041E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2360 2 -35.2360 3 -34.9088 4 -34.9088 5 -34.8103 6 -34.8103 7 -34.8103 8 -34.8103 9 -38.8806 10 -38.9624 11 -38.8286 12 -38.8286 13 -38.8234 14 -38.8234 15 -38.8234 16 -38.8234 17 -95.0080 18 -95.0080 19 -95.0080 20 -95.0080 21 -94.6999 22 -94.6999 23 -94.6999 24 -94.6999 25 -93.7410 26 -93.7410 27 -93.1978 28 -93.1978 29 -93.0665 30 -93.0665 31 -93.0665 32 -93.0665 33 -74.2835 34 -74.2835 35 -74.2835 36 -74.2835 37 -74.5273 38 -74.5274 39 -74.5273 40 -74.5274 41 -74.4838 42 -74.4838 43 -74.4838 44 -74.4838 45 -74.6882 46 -74.6882 47 -74.6882 48 -74.6882 49 -74.4350 50 -74.4350 51 -74.4350 52 -74.4350 53 -74.3630 54 -74.3630 55 -74.3630 56 -74.3630 57 -74.5950 58 -74.5950 59 -74.5950 60 -74.5950 61 -74.0318 62 -74.0318 63 -74.0318 64 -74.0318 65 -75.0176 66 -75.0176 67 -74.6502 68 -74.6502 69 -74.9199 70 -74.9199 71 -74.9199 72 -74.9199 73 -74.7334 74 -74.7334 75 -74.7334 76 -74.7334 77 -75.2168 78 -75.2168 79 -75.2168 80 -75.2168 81 -74.9428 82 -74.9428 83 -74.9428 84 -74.9428 85 -74.9122 86 -74.9122 87 -38.5132 88 -38.5132 89 -38.9166 90 -38.9166 91 -37.7946 92 -37.7946 93 -38.7420 94 -38.7420 95 -38.0554 96 -38.0553 97 -38.0554 98 -38.0553 99 -38.3860 100 -38.3861 101 -38.3860 102 -38.3861 103 -38.1662 104 -38.1662 105 -38.1662 106 -38.1662 107 -38.3227 108 -38.3227 109 -38.3227 110 -38.3227 111 -38.9186 112 -38.9186 113 -38.9186 114 -38.9186 115 -38.7000 116 -38.7000 117 -38.7000 118 -38.7000 119 -38.4432 120 -38.4432 121 -38.4432 122 -38.4432 123 -38.2501 124 -38.2500 125 -38.2501 126 -38.2500 127 -38.4115 128 -38.4115 129 -38.5457 130 -38.5457 E-fermi : -0.0297 XC(G=0): -8.6745 alpha+bet : -7.9262 Fermi energy: -0.0297032396 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9613 2.00000 2 -27.9613 2.00000 3 -27.6513 2.00000 4 -27.6512 2.00000 5 -27.5483 2.00000 6 -27.5482 2.00000 7 -27.5419 2.00000 8 -27.5418 2.00000 9 -23.4666 2.00000 10 -23.4571 2.00000 11 -23.3988 2.00000 12 -23.3956 2.00000 13 -23.1334 2.00000 14 -23.1278 2.00000 15 -23.0729 2.00000 16 -23.0679 2.00000 17 -19.9742 2.00000 18 -19.9364 2.00000 19 -19.9215 2.00000 20 -19.8794 2.00000 21 -19.7685 2.00000 22 -19.7437 2.00000 23 -19.7318 2.00000 24 -19.7307 2.00000 25 -19.6813 2.00000 26 -19.6558 2.00000 27 -19.6381 2.00000 28 -19.6373 2.00000 29 -19.5584 2.00000 30 -19.5517 2.00000 31 -19.5418 2.00000 32 -19.5398 2.00000 33 -19.5334 2.00000 34 -19.5220 2.00000 35 -19.4873 2.00000 36 -19.4788 2.00000 37 -19.3062 2.00000 38 -19.2715 2.00000 39 -19.2238 2.00000 40 -19.2226 2.00000 41 -19.2044 2.00000 42 -19.1925 2.00000 43 -19.1824 2.00000 44 -19.1766 2.00000 45 -19.1731 2.00000 46 -19.1670 2.00000 47 -19.1201 2.00000 48 -19.0938 2.00000 49 -19.0918 2.00000 50 -19.0537 2.00000 51 -18.9805 2.00000 52 -18.9409 2.00000 53 -18.9396 2.00000 54 -18.9286 2.00000 55 -18.8907 2.00000 56 -18.8764 2.00000 57 -18.8719 2.00000 58 -18.8684 2.00000 59 -18.8305 2.00000 60 -18.8121 2.00000 61 -18.7748 2.00000 62 -18.7527 2.00000 63 -13.4140 2.00000 64 -13.4125 2.00000 65 -12.8430 2.00000 66 -12.8365 2.00000 67 -12.7910 2.00000 68 -12.7874 2.00000 69 -12.7042 2.00000 70 -12.7014 2.00000 71 -11.4757 2.00000 72 -11.4755 2.00000 73 -11.4682 2.00000 74 -11.4658 2.00000 75 -11.4362 2.00000 76 -11.4362 2.00000 77 -11.1877 2.00000 78 -11.1832 2.00000 79 -11.1636 2.00000 80 -11.1585 2.00000 81 -11.1553 2.00000 82 -11.1526 2.00000 83 -11.1301 2.00000 84 -11.1241 2.00000 85 -11.0997 2.00000 86 -11.0951 2.00000 87 -11.0680 2.00000 88 -11.0642 2.00000 89 -11.0463 2.00000 90 -11.0411 2.00000 91 -11.0392 2.00000 92 -11.0388 2.00000 93 -11.0279 2.00000 94 -11.0256 2.00000 95 -9.4741 2.00000 96 -9.2979 2.00000 97 -9.2708 2.00000 98 -9.0939 2.00000 99 -9.0766 2.00000 100 -8.8330 2.00000 101 -8.8267 2.00000 102 -8.6762 2.00000 103 -8.0383 2.00000 104 -7.8726 2.00000 105 -7.8420 2.00000 106 -7.7005 2.00000 107 -7.7001 2.00000 108 -7.6654 2.00000 109 -7.6253 2.00000 110 -7.5924 2.00000 111 -7.5839 2.00000 112 -7.4994 2.00000 113 -7.4815 2.00000 114 -7.4422 2.00000 115 -7.4235 2.00000 116 -7.4187 2.00000 117 -7.3911 2.00000 118 -7.3372 2.00000 119 -7.3106 2.00000 120 -7.2829 2.00000 121 -7.2693 2.00000 122 -7.2022 2.00000 123 -7.1832 2.00000 124 -7.0642 2.00000 125 -7.0215 2.00000 126 -6.9761 2.00000 127 -6.9681 2.00000 128 -6.8626 2.00000 129 -6.7888 2.00000 130 -6.7541 2.00000 131 -6.6528 2.00000 132 -6.6526 2.00000 133 -6.6348 2.00000 134 -6.5953 2.00000 135 -6.5679 2.00000 136 -6.5170 2.00000 137 -6.3822 2.00000 138 -6.3692 2.00000 139 -6.3550 2.00000 140 -6.2426 2.00000 141 -6.2223 2.00000 142 -6.2099 2.00000 143 -6.0938 2.00000 144 -6.0835 2.00000 145 -5.9498 2.00000 146 -5.9483 2.00000 147 -5.7575 2.00000 148 -5.7141 2.00000 149 -5.3378 2.00000 150 -5.3010 2.00000 151 -5.1496 2.00000 152 -5.1214 2.00000 153 -4.9372 2.00000 154 -4.8678 2.00000 155 -4.8602 2.00000 156 -4.8367 2.00000 157 -4.7833 2.00000 158 -4.6677 2.00000 159 -4.5908 2.00000 160 -4.5761 2.00000 161 -4.5594 2.00000 162 -4.4851 2.00000 163 -4.4413 2.00000 164 -4.4041 2.00000 165 -4.3362 2.00000 166 -4.2994 2.00000 167 -4.1422 2.00000 168 -4.1300 2.00000 169 -3.8153 2.00000 170 -3.7550 2.00000 171 -3.7405 2.00000 172 -3.6961 2.00000 173 -3.6503 2.00000 174 -3.6066 2.00000 175 -3.5366 2.00000 176 -3.5036 2.00000 177 -3.4729 2.00000 178 -3.4602 2.00000 179 -3.4183 2.00000 180 -3.3602 2.00000 181 -3.2800 2.00000 182 -3.2609 2.00000 183 -3.2562 2.00000 184 -3.2460 2.00000 185 -3.2048 2.00000 186 -3.1874 2.00000 187 -3.1770 2.00000 188 -3.1382 2.00000 189 -3.1358 2.00000 190 -3.1070 2.00000 191 -3.0617 2.00000 192 -2.9935 2.00000 193 -2.9760 2.00000 194 -2.9690 2.00000 195 -2.9145 2.00000 196 -2.8628 2.00000 197 -2.8427 2.00000 198 -2.8347 2.00000 199 -2.8282 2.00000 200 -2.7602 2.00000 201 -2.7545 2.00000 202 -2.6880 2.00000 203 -2.5897 2.00000 204 -2.5809 2.00000 205 -2.5621 2.00000 206 -2.5388 2.00000 207 -2.5314 2.00000 208 -2.5052 2.00000 209 -2.4096 2.00000 210 -2.3899 2.00000 211 -2.3279 2.00000 212 -2.2769 2.00000 213 -2.2753 2.00000 214 -2.2431 2.00000 215 -2.2129 2.00000 216 -2.2046 2.00000 217 -2.1467 2.00000 218 -2.1360 2.00000 219 -2.0730 2.00000 220 -2.0047 2.00000 221 -1.9852 2.00000 222 -1.9583 2.00000 223 -1.9162 2.00000 224 -1.7763 2.00000 225 -1.7740 2.00000 226 -1.7735 2.00000 227 -1.7346 2.00000 228 -1.6991 2.00000 229 -1.5793 2.00000 230 -1.5700 2.00000 231 -1.5351 2.00000 232 -1.5333 2.00000 233 -1.4924 2.00000 234 -1.4858 2.00000 235 -1.4053 2.00000 236 -1.3809 2.00000 237 -1.3209 2.00000 238 -1.2694 2.00000 239 -1.2433 2.00000 240 -1.2086 2.00000 241 -1.2081 2.00000 242 -1.1817 2.00000 243 -1.1777 2.00000 244 -1.1677 2.00000 245 -1.1385 2.00000 246 -1.0882 2.00000 247 -1.0800 2.00000 248 -1.0516 2.00000 249 -1.0398 2.00000 250 -1.0377 2.00000 251 -1.0347 2.00000 252 -0.9660 2.00000 253 -0.9619 2.00000 254 -0.9577 2.00000 255 -0.9427 2.00000 256 -0.9151 2.00000 257 -0.9005 2.00000 258 -0.8795 2.00000 259 -0.8746 2.00000 260 -0.8666 2.00000 261 -0.8474 2.00000 262 -0.8421 2.00000 263 -0.8256 2.00000 264 -0.8227 2.00000 265 -0.8016 2.00000 266 -0.7903 2.00000 267 -0.7417 2.00000 268 -0.7323 2.00000 269 -0.7126 2.00000 270 -0.7049 2.00000 271 -0.6568 2.00000 272 -0.6428 2.00000 273 -0.6410 2.00000 274 -0.6294 2.00000 275 -0.5676 2.00000 276 -0.5536 2.00000 277 -0.5482 2.00000 278 -0.5434 2.00000 279 -0.3611 2.00000 280 -0.3474 2.00000 281 4.6672 0.00000 282 5.7970 0.00000 283 6.0168 0.00000 284 6.3110 0.00000 285 6.4236 0.00000 286 6.6039 0.00000 287 6.6506 0.00000 288 6.7226 0.00000 289 6.8710 0.00000 290 6.9434 0.00000 291 7.0741 0.00000 292 7.1254 0.00000 293 7.1502 0.00000 294 7.2230 0.00000 295 7.3132 0.00000 296 7.3291 0.00000 297 7.3765 0.00000 298 7.4513 0.00000 299 7.5955 0.00000 300 7.6654 0.00000 301 7.6844 0.00000 302 7.7003 0.00000 303 7.7729 0.00000 304 7.7755 0.00000 305 7.7857 0.00000 306 7.8152 0.00000 307 7.8465 0.00000 308 7.9231 0.00000 309 7.9322 0.00000 310 8.0042 0.00000 311 8.0222 0.00000 312 8.0490 0.00000 313 8.0746 0.00000 314 8.1074 0.00000 315 8.1562 0.00000 316 8.1646 0.00000 317 8.1742 0.00000 318 8.1881 0.00000 319 8.2067 0.00000 320 8.2769 0.00000 321 8.2812 0.00000 322 8.2882 0.00000 323 8.3380 0.00000 324 8.4345 0.00000 325 8.4374 0.00000 326 8.4390 0.00000 327 8.4970 0.00000 328 8.4997 0.00000 329 8.5346 0.00000 330 8.6148 0.00000 331 8.6742 0.00000 332 8.6813 0.00000 333 8.6970 0.00000 334 8.7053 0.00000 335 8.7247 0.00000 336 8.7809 0.00000 337 8.7972 0.00000 338 8.8129 0.00000 339 8.9303 0.00000 340 8.9308 0.00000 341 8.9386 0.00000 342 8.9729 0.00000 343 9.0133 0.00000 344 9.0193 0.00000 345 9.0299 0.00000 346 9.0514 0.00000 347 9.1326 0.00000 348 9.1683 0.00000 349 9.1903 0.00000 350 9.2221 0.00000 351 9.2467 0.00000 352 9.2494 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9613 2.00000 2 -27.9613 2.00000 3 -27.6512 2.00000 4 -27.6512 2.00000 5 -27.5482 2.00000 6 -27.5482 2.00000 7 -27.5418 2.00000 8 -27.5418 2.00000 9 -23.4658 2.00000 10 -23.4579 2.00000 11 -23.3996 2.00000 12 -23.3947 2.00000 13 -23.1339 2.00000 14 -23.1273 2.00000 15 -23.0723 2.00000 16 -23.0685 2.00000 17 -19.9740 2.00000 18 -19.9367 2.00000 19 -19.9209 2.00000 20 -19.8805 2.00000 21 -19.7648 2.00000 22 -19.7426 2.00000 23 -19.7354 2.00000 24 -19.7312 2.00000 25 -19.6814 2.00000 26 -19.6545 2.00000 27 -19.6398 2.00000 28 -19.6387 2.00000 29 -19.5594 2.00000 30 -19.5496 2.00000 31 -19.5438 2.00000 32 -19.5383 2.00000 33 -19.5311 2.00000 34 -19.5242 2.00000 35 -19.4828 2.00000 36 -19.4824 2.00000 37 -19.3035 2.00000 38 -19.2738 2.00000 39 -19.2282 2.00000 40 -19.2183 2.00000 41 -19.2084 2.00000 42 -19.1934 2.00000 43 -19.1854 2.00000 44 -19.1740 2.00000 45 -19.1711 2.00000 46 -19.1670 2.00000 47 -19.1142 2.00000 48 -19.0988 2.00000 49 -19.0841 2.00000 50 -19.0595 2.00000 51 -18.9800 2.00000 52 -18.9409 2.00000 53 -18.9404 2.00000 54 -18.9288 2.00000 55 -18.8912 2.00000 56 -18.8755 2.00000 57 -18.8710 2.00000 58 -18.8687 2.00000 59 -18.8306 2.00000 60 -18.8121 2.00000 61 -18.7749 2.00000 62 -18.7528 2.00000 63 -13.4133 2.00000 64 -13.4132 2.00000 65 -12.8402 2.00000 66 -12.8396 2.00000 67 -12.7894 2.00000 68 -12.7889 2.00000 69 -12.7028 2.00000 70 -12.7023 2.00000 71 -11.4759 2.00000 72 -11.4755 2.00000 73 -11.4674 2.00000 74 -11.4665 2.00000 75 -11.4363 2.00000 76 -11.4361 2.00000 77 -11.1858 2.00000 78 -11.1856 2.00000 79 -11.1633 2.00000 80 -11.1630 2.00000 81 -11.1516 2.00000 82 -11.1513 2.00000 83 -11.1280 2.00000 84 -11.1278 2.00000 85 -11.0970 2.00000 86 -11.0970 2.00000 87 -11.0661 2.00000 88 -11.0660 2.00000 89 -11.0442 2.00000 90 -11.0438 2.00000 91 -11.0391 2.00000 92 -11.0389 2.00000 93 -11.0266 2.00000 94 -11.0266 2.00000 95 -9.4642 2.00000 96 -9.3234 2.00000 97 -9.2561 2.00000 98 -9.1277 2.00000 99 -9.0166 2.00000 100 -8.8866 2.00000 101 -8.7954 2.00000 102 -8.6810 2.00000 103 -8.0257 2.00000 104 -7.9006 2.00000 105 -7.8438 2.00000 106 -7.6993 2.00000 107 -7.6812 2.00000 108 -7.6616 2.00000 109 -7.6185 2.00000 110 -7.6172 2.00000 111 -7.5490 2.00000 112 -7.5411 2.00000 113 -7.4534 2.00000 114 -7.4263 2.00000 115 -7.4145 2.00000 116 -7.4107 2.00000 117 -7.3815 2.00000 118 -7.3740 2.00000 119 -7.3017 2.00000 120 -7.2930 2.00000 121 -7.2554 2.00000 122 -7.2142 2.00000 123 -7.1598 2.00000 124 -7.0816 2.00000 125 -7.0114 2.00000 126 -7.0066 2.00000 127 -6.9720 2.00000 128 -6.9324 2.00000 129 -6.7405 2.00000 130 -6.7241 2.00000 131 -6.6901 2.00000 132 -6.6503 2.00000 133 -6.6066 2.00000 134 -6.5807 2.00000 135 -6.5540 2.00000 136 -6.5161 2.00000 137 -6.4250 2.00000 138 -6.3649 2.00000 139 -6.3435 2.00000 140 -6.2424 2.00000 141 -6.2286 2.00000 142 -6.2097 2.00000 143 -6.0884 2.00000 144 -6.0862 2.00000 145 -5.9568 2.00000 146 -5.9395 2.00000 147 -5.7474 2.00000 148 -5.7242 2.00000 149 -5.3268 2.00000 150 -5.3084 2.00000 151 -5.1713 2.00000 152 -5.1171 2.00000 153 -4.9089 2.00000 154 -4.8927 2.00000 155 -4.8564 2.00000 156 -4.7986 2.00000 157 -4.7619 2.00000 158 -4.7195 2.00000 159 -4.5839 2.00000 160 -4.5732 2.00000 161 -4.5269 2.00000 162 -4.5087 2.00000 163 -4.4311 2.00000 164 -4.4194 2.00000 165 -4.3263 2.00000 166 -4.3244 2.00000 167 -4.1508 2.00000 168 -4.1256 2.00000 169 -3.8257 2.00000 170 -3.7700 2.00000 171 -3.7183 2.00000 172 -3.6944 2.00000 173 -3.6410 2.00000 174 -3.6078 2.00000 175 -3.5614 2.00000 176 -3.5223 2.00000 177 -3.4696 2.00000 178 -3.4564 2.00000 179 -3.4031 2.00000 180 -3.3875 2.00000 181 -3.2685 2.00000 182 -3.2622 2.00000 183 -3.2371 2.00000 184 -3.2340 2.00000 185 -3.1865 2.00000 186 -3.1767 2.00000 187 -3.1714 2.00000 188 -3.1667 2.00000 189 -3.1312 2.00000 190 -3.1079 2.00000 191 -3.0649 2.00000 192 -2.9826 2.00000 193 -2.9772 2.00000 194 -2.9484 2.00000 195 -2.9260 2.00000 196 -2.9004 2.00000 197 -2.8774 2.00000 198 -2.8373 2.00000 199 -2.8067 2.00000 200 -2.7456 2.00000 201 -2.7126 2.00000 202 -2.7027 2.00000 203 -2.5866 2.00000 204 -2.5712 2.00000 205 -2.5566 2.00000 206 -2.5467 2.00000 207 -2.5249 2.00000 208 -2.5102 2.00000 209 -2.4204 2.00000 210 -2.3867 2.00000 211 -2.3103 2.00000 212 -2.3092 2.00000 213 -2.2456 2.00000 214 -2.2410 2.00000 215 -2.2102 2.00000 216 -2.1962 2.00000 217 -2.1570 2.00000 218 -2.1243 2.00000 219 -2.1231 2.00000 220 -2.0003 2.00000 221 -1.9871 2.00000 222 -1.9505 2.00000 223 -1.9021 2.00000 224 -1.7830 2.00000 225 -1.7820 2.00000 226 -1.7741 2.00000 227 -1.7253 2.00000 228 -1.7154 2.00000 229 -1.5739 2.00000 230 -1.5724 2.00000 231 -1.5276 2.00000 232 -1.5207 2.00000 233 -1.5074 2.00000 234 -1.4553 2.00000 235 -1.4022 2.00000 236 -1.3968 2.00000 237 -1.3242 2.00000 238 -1.2642 2.00000 239 -1.2585 2.00000 240 -1.2042 2.00000 241 -1.2034 2.00000 242 -1.1840 2.00000 243 -1.1704 2.00000 244 -1.1563 2.00000 245 -1.1291 2.00000 246 -1.1093 2.00000 247 -1.0965 2.00000 248 -1.0729 2.00000 249 -1.0345 2.00000 250 -1.0146 2.00000 251 -1.0065 2.00000 252 -0.9973 2.00000 253 -0.9817 2.00000 254 -0.9626 2.00000 255 -0.9284 2.00000 256 -0.9244 2.00000 257 -0.9075 2.00000 258 -0.8941 2.00000 259 -0.8757 2.00000 260 -0.8543 2.00000 261 -0.8497 2.00000 262 -0.8285 2.00000 263 -0.8108 2.00000 264 -0.7861 2.00000 265 -0.7838 2.00000 266 -0.7707 2.00000 267 -0.7696 2.00000 268 -0.7542 2.00000 269 -0.7187 2.00000 270 -0.7146 2.00000 271 -0.6807 2.00000 272 -0.6486 2.00000 273 -0.6471 2.00000 274 -0.6194 2.00000 275 -0.5725 2.00000 276 -0.5611 2.00000 277 -0.5565 2.00000 278 -0.4971 2.00000 279 -0.3690 2.00000 280 -0.3588 2.00000 281 5.0264 0.00000 282 5.1821 0.00000 283 6.1140 0.00000 284 6.2071 0.00000 285 6.4425 0.00000 286 6.6344 0.00000 287 6.6551 0.00000 288 6.7718 0.00000 289 6.9253 0.00000 290 7.0261 0.00000 291 7.1187 0.00000 292 7.2097 0.00000 293 7.2772 0.00000 294 7.3088 0.00000 295 7.3233 0.00000 296 7.3639 0.00000 297 7.3972 0.00000 298 7.5159 0.00000 299 7.5689 0.00000 300 7.5701 0.00000 301 7.6439 0.00000 302 7.6493 0.00000 303 7.7211 0.00000 304 7.7637 0.00000 305 7.7937 0.00000 306 7.7959 0.00000 307 7.8892 0.00000 308 7.9216 0.00000 309 7.9272 0.00000 310 7.9541 0.00000 311 7.9690 0.00000 312 8.0117 0.00000 313 8.0594 0.00000 314 8.0627 0.00000 315 8.0855 0.00000 316 8.1151 0.00000 317 8.1593 0.00000 318 8.2089 0.00000 319 8.2251 0.00000 320 8.2552 0.00000 321 8.3250 0.00000 322 8.3385 0.00000 323 8.3662 0.00000 324 8.4154 0.00000 325 8.4414 0.00000 326 8.4708 0.00000 327 8.4992 0.00000 328 8.5060 0.00000 329 8.5452 0.00000 330 8.5471 0.00000 331 8.5662 0.00000 332 8.6578 0.00000 333 8.6592 0.00000 334 8.7119 0.00000 335 8.7362 0.00000 336 8.7994 0.00000 337 8.8000 0.00000 338 8.8594 0.00000 339 8.8638 0.00000 340 8.9394 0.00000 341 8.9512 0.00000 342 8.9972 0.00000 343 8.9995 0.00000 344 9.0325 0.00000 345 9.0340 0.00000 346 9.0427 0.00000 347 9.1447 0.00000 348 9.1762 0.00000 349 9.2013 0.00000 350 9.2185 0.00000 351 9.2353 0.00000 352 9.2546 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9613 2.00000 2 -27.9613 2.00000 3 -27.6513 2.00000 4 -27.6512 2.00000 5 -27.5483 2.00000 6 -27.5482 2.00000 7 -27.5419 2.00000 8 -27.5418 2.00000 9 -23.4650 2.00000 10 -23.4587 2.00000 11 -23.4005 2.00000 12 -23.3939 2.00000 13 -23.1345 2.00000 14 -23.1267 2.00000 15 -23.0718 2.00000 16 -23.0692 2.00000 17 -19.9746 2.00000 18 -19.9360 2.00000 19 -19.9211 2.00000 20 -19.8800 2.00000 21 -19.7609 2.00000 22 -19.7431 2.00000 23 -19.7364 2.00000 24 -19.7344 2.00000 25 -19.6819 2.00000 26 -19.6530 2.00000 27 -19.6419 2.00000 28 -19.6391 2.00000 29 -19.5597 2.00000 30 -19.5488 2.00000 31 -19.5458 2.00000 32 -19.5332 2.00000 33 -19.5294 2.00000 34 -19.5291 2.00000 35 -19.4825 2.00000 36 -19.4825 2.00000 37 -19.2999 2.00000 38 -19.2760 2.00000 39 -19.2336 2.00000 40 -19.2139 2.00000 41 -19.2127 2.00000 42 -19.1945 2.00000 43 -19.1867 2.00000 44 -19.1712 2.00000 45 -19.1694 2.00000 46 -19.1687 2.00000 47 -19.1049 2.00000 48 -19.1022 2.00000 49 -19.0795 2.00000 50 -19.0670 2.00000 51 -18.9807 2.00000 52 -18.9406 2.00000 53 -18.9401 2.00000 54 -18.9296 2.00000 55 -18.8917 2.00000 56 -18.8745 2.00000 57 -18.8704 2.00000 58 -18.8693 2.00000 59 -18.8306 2.00000 60 -18.8121 2.00000 61 -18.7751 2.00000 62 -18.7528 2.00000 63 -13.4140 2.00000 64 -13.4125 2.00000 65 -12.8428 2.00000 66 -12.8370 2.00000 67 -12.7904 2.00000 68 -12.7876 2.00000 69 -12.7045 2.00000 70 -12.7007 2.00000 71 -11.4763 2.00000 72 -11.4753 2.00000 73 -11.4673 2.00000 74 -11.4667 2.00000 75 -11.4364 2.00000 76 -11.4361 2.00000 77 -11.1875 2.00000 78 -11.1834 2.00000 79 -11.1632 2.00000 80 -11.1594 2.00000 81 -11.1561 2.00000 82 -11.1521 2.00000 83 -11.1307 2.00000 84 -11.1235 2.00000 85 -11.0993 2.00000 86 -11.0961 2.00000 87 -11.0683 2.00000 88 -11.0638 2.00000 89 -11.0467 2.00000 90 -11.0404 2.00000 91 -11.0396 2.00000 92 -11.0387 2.00000 93 -11.0279 2.00000 94 -11.0257 2.00000 95 -9.4742 2.00000 96 -9.2915 2.00000 97 -9.2611 2.00000 98 -9.1105 2.00000 99 -9.0489 2.00000 100 -8.8711 2.00000 101 -8.8620 2.00000 102 -8.6254 2.00000 103 -8.0301 2.00000 104 -7.8877 2.00000 105 -7.8497 2.00000 106 -7.7150 2.00000 107 -7.6939 2.00000 108 -7.6584 2.00000 109 -7.6240 2.00000 110 -7.6075 2.00000 111 -7.5901 2.00000 112 -7.4588 2.00000 113 -7.4580 2.00000 114 -7.4358 2.00000 115 -7.4316 2.00000 116 -7.4092 2.00000 117 -7.3779 2.00000 118 -7.3455 2.00000 119 -7.2948 2.00000 120 -7.2799 2.00000 121 -7.2552 2.00000 122 -7.2514 2.00000 123 -7.2002 2.00000 124 -7.0826 2.00000 125 -7.0135 2.00000 126 -6.9752 2.00000 127 -6.9725 2.00000 128 -6.8873 2.00000 129 -6.8171 2.00000 130 -6.7625 2.00000 131 -6.6447 2.00000 132 -6.6303 2.00000 133 -6.6101 2.00000 134 -6.5703 2.00000 135 -6.5389 2.00000 136 -6.5292 2.00000 137 -6.4287 2.00000 138 -6.3635 2.00000 139 -6.3600 2.00000 140 -6.2368 2.00000 141 -6.2268 2.00000 142 -6.2029 2.00000 143 -6.0980 2.00000 144 -6.0800 2.00000 145 -5.9671 2.00000 146 -5.9264 2.00000 147 -5.7379 2.00000 148 -5.7348 2.00000 149 -5.3564 2.00000 150 -5.2590 2.00000 151 -5.1931 2.00000 152 -5.1136 2.00000 153 -4.9317 2.00000 154 -4.9011 2.00000 155 -4.8099 2.00000 156 -4.8049 2.00000 157 -4.7729 2.00000 158 -4.6766 2.00000 159 -4.6390 2.00000 160 -4.5627 2.00000 161 -4.5068 2.00000 162 -4.4998 2.00000 163 -4.4950 2.00000 164 -4.3681 2.00000 165 -4.3395 2.00000 166 -4.3319 2.00000 167 -4.1565 2.00000 168 -4.1203 2.00000 169 -3.8409 2.00000 170 -3.7444 2.00000 171 -3.7412 2.00000 172 -3.6897 2.00000 173 -3.6377 2.00000 174 -3.6303 2.00000 175 -3.5221 2.00000 176 -3.5081 2.00000 177 -3.5020 2.00000 178 -3.4160 2.00000 179 -3.4148 2.00000 180 -3.4077 2.00000 181 -3.2962 2.00000 182 -3.2716 2.00000 183 -3.2355 2.00000 184 -3.2276 2.00000 185 -3.1985 2.00000 186 -3.1755 2.00000 187 -3.1618 2.00000 188 -3.1552 2.00000 189 -3.1064 2.00000 190 -3.1048 2.00000 191 -3.0719 2.00000 192 -3.0078 2.00000 193 -2.9921 2.00000 194 -2.9367 2.00000 195 -2.9139 2.00000 196 -2.8873 2.00000 197 -2.8716 2.00000 198 -2.8250 2.00000 199 -2.7914 2.00000 200 -2.7441 2.00000 201 -2.7305 2.00000 202 -2.6810 2.00000 203 -2.5841 2.00000 204 -2.5821 2.00000 205 -2.5617 2.00000 206 -2.5521 2.00000 207 -2.5409 2.00000 208 -2.4930 2.00000 209 -2.4312 2.00000 210 -2.3861 2.00000 211 -2.3335 2.00000 212 -2.2761 2.00000 213 -2.2507 2.00000 214 -2.2396 2.00000 215 -2.2018 2.00000 216 -2.2000 2.00000 217 -2.1861 2.00000 218 -2.1206 2.00000 219 -2.0615 2.00000 220 -2.0166 2.00000 221 -1.9817 2.00000 222 -1.9607 2.00000 223 -1.9196 2.00000 224 -1.7947 2.00000 225 -1.7721 2.00000 226 -1.7706 2.00000 227 -1.7637 2.00000 228 -1.7017 2.00000 229 -1.5785 2.00000 230 -1.5584 2.00000 231 -1.5260 2.00000 232 -1.5168 2.00000 233 -1.5096 2.00000 234 -1.4506 2.00000 235 -1.4004 2.00000 236 -1.3913 2.00000 237 -1.3339 2.00000 238 -1.2570 2.00000 239 -1.2556 2.00000 240 -1.2380 2.00000 241 -1.2156 2.00000 242 -1.1838 2.00000 243 -1.1654 2.00000 244 -1.1639 2.00000 245 -1.1185 2.00000 246 -1.1087 2.00000 247 -1.0665 2.00000 248 -1.0597 2.00000 249 -1.0520 2.00000 250 -1.0365 2.00000 251 -1.0042 2.00000 252 -0.9928 2.00000 253 -0.9722 2.00000 254 -0.9445 2.00000 255 -0.9425 2.00000 256 -0.9117 2.00000 257 -0.9005 2.00000 258 -0.8848 2.00000 259 -0.8767 2.00000 260 -0.8757 2.00000 261 -0.8611 2.00000 262 -0.8474 2.00000 263 -0.8274 2.00000 264 -0.7964 2.00000 265 -0.7799 2.00000 266 -0.7732 2.00000 267 -0.7600 2.00000 268 -0.7256 2.00000 269 -0.7122 2.00000 270 -0.6959 2.00000 271 -0.6797 2.00000 272 -0.6673 2.00000 273 -0.6511 2.00000 274 -0.6184 2.00000 275 -0.5848 2.00000 276 -0.5607 2.00000 277 -0.5585 2.00000 278 -0.4983 2.00000 279 -0.3649 2.00000 280 -0.3526 2.00000 281 5.2144 0.00000 282 5.4079 0.00000 283 5.4453 0.00000 284 5.9935 0.00000 285 6.5759 0.00000 286 6.6568 0.00000 287 6.8785 0.00000 288 6.9390 0.00000 289 6.9827 0.00000 290 7.0948 0.00000 291 7.1318 0.00000 292 7.1507 0.00000 293 7.2891 0.00000 294 7.3633 0.00000 295 7.3687 0.00000 296 7.3893 0.00000 297 7.4001 0.00000 298 7.4426 0.00000 299 7.4536 0.00000 300 7.5464 0.00000 301 7.6006 0.00000 302 7.7389 0.00000 303 7.7578 0.00000 304 7.7804 0.00000 305 7.8141 0.00000 306 7.8460 0.00000 307 7.8669 0.00000 308 7.9049 0.00000 309 7.9064 0.00000 310 7.9569 0.00000 311 7.9938 0.00000 312 8.0070 0.00000 313 8.0377 0.00000 314 8.0577 0.00000 315 8.0876 0.00000 316 8.0887 0.00000 317 8.1424 0.00000 318 8.1563 0.00000 319 8.1828 0.00000 320 8.2552 0.00000 321 8.2576 0.00000 322 8.2795 0.00000 323 8.3972 0.00000 324 8.4087 0.00000 325 8.4398 0.00000 326 8.4809 0.00000 327 8.5064 0.00000 328 8.5243 0.00000 329 8.5569 0.00000 330 8.5860 0.00000 331 8.6430 0.00000 332 8.6991 0.00000 333 8.7178 0.00000 334 8.7351 0.00000 335 8.7470 0.00000 336 8.7723 0.00000 337 8.7979 0.00000 338 8.8039 0.00000 339 8.8306 0.00000 340 8.8569 0.00000 341 8.9122 0.00000 342 8.9242 0.00000 343 8.9352 0.00000 344 9.0224 0.00000 345 9.0605 0.00000 346 9.0710 0.00000 347 9.0761 0.00000 348 9.1164 0.00000 349 9.1570 0.00000 350 9.1939 0.00000 351 9.2466 0.00000 352 9.2480 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9613 2.00000 2 -27.9612 2.00000 3 -27.6513 2.00000 4 -27.6512 2.00000 5 -27.5482 2.00000 6 -27.5482 2.00000 7 -27.5419 2.00000 8 -27.5418 2.00000 9 -23.4663 2.00000 10 -23.4568 2.00000 11 -23.3986 2.00000 12 -23.3954 2.00000 13 -23.1337 2.00000 14 -23.1281 2.00000 15 -23.0730 2.00000 16 -23.0681 2.00000 17 -19.9829 2.00000 18 -19.9482 2.00000 19 -19.9138 2.00000 20 -19.8678 2.00000 21 -19.7608 2.00000 22 -19.7539 2.00000 23 -19.7292 2.00000 24 -19.7268 2.00000 25 -19.6753 2.00000 26 -19.6610 2.00000 27 -19.6378 2.00000 28 -19.6357 2.00000 29 -19.5722 2.00000 30 -19.5654 2.00000 31 -19.5355 2.00000 32 -19.5354 2.00000 33 -19.5353 2.00000 34 -19.5032 2.00000 35 -19.4865 2.00000 36 -19.4805 2.00000 37 -19.3016 2.00000 38 -19.2704 2.00000 39 -19.2239 2.00000 40 -19.2226 2.00000 41 -19.2035 2.00000 42 -19.1919 2.00000 43 -19.1841 2.00000 44 -19.1793 2.00000 45 -19.1658 2.00000 46 -19.1627 2.00000 47 -19.1154 2.00000 48 -19.0998 2.00000 49 -19.0944 2.00000 50 -19.0585 2.00000 51 -18.9789 2.00000 52 -18.9436 2.00000 53 -18.9408 2.00000 54 -18.9315 2.00000 55 -18.8909 2.00000 56 -18.8762 2.00000 57 -18.8728 2.00000 58 -18.8722 2.00000 59 -18.8298 2.00000 60 -18.8111 2.00000 61 -18.7747 2.00000 62 -18.7527 2.00000 63 -13.4164 2.00000 64 -13.4160 2.00000 65 -12.8447 2.00000 66 -12.8390 2.00000 67 -12.7810 2.00000 68 -12.7796 2.00000 69 -12.7047 2.00000 70 -12.7000 2.00000 71 -11.4767 2.00000 72 -11.4761 2.00000 73 -11.4683 2.00000 74 -11.4662 2.00000 75 -11.4403 2.00000 76 -11.4397 2.00000 77 -11.1875 2.00000 78 -11.1831 2.00000 79 -11.1640 2.00000 80 -11.1588 2.00000 81 -11.1549 2.00000 82 -11.1526 2.00000 83 -11.1317 2.00000 84 -11.1248 2.00000 85 -11.0995 2.00000 86 -11.0949 2.00000 87 -11.0682 2.00000 88 -11.0637 2.00000 89 -11.0453 2.00000 90 -11.0412 2.00000 91 -11.0404 2.00000 92 -11.0393 2.00000 93 -11.0282 2.00000 94 -11.0250 2.00000 95 -9.4332 2.00000 96 -9.2410 2.00000 97 -9.2268 2.00000 98 -9.1088 2.00000 99 -9.0416 2.00000 100 -8.9046 2.00000 101 -8.8978 2.00000 102 -8.7378 2.00000 103 -7.9982 2.00000 104 -7.9269 2.00000 105 -7.9031 2.00000 106 -7.6950 2.00000 107 -7.6922 2.00000 108 -7.6775 2.00000 109 -7.6208 2.00000 110 -7.5870 2.00000 111 -7.5826 2.00000 112 -7.4958 2.00000 113 -7.4757 2.00000 114 -7.4479 2.00000 115 -7.4291 2.00000 116 -7.4098 2.00000 117 -7.3759 2.00000 118 -7.3348 2.00000 119 -7.3085 2.00000 120 -7.2936 2.00000 121 -7.2614 2.00000 122 -7.1816 2.00000 123 -7.1684 2.00000 124 -7.0923 2.00000 125 -7.0495 2.00000 126 -6.9417 2.00000 127 -6.9080 2.00000 128 -6.8950 2.00000 129 -6.7593 2.00000 130 -6.7246 2.00000 131 -6.6968 2.00000 132 -6.6529 2.00000 133 -6.5855 2.00000 134 -6.5799 2.00000 135 -6.5530 2.00000 136 -6.5124 2.00000 137 -6.3962 2.00000 138 -6.3439 2.00000 139 -6.2988 2.00000 140 -6.2791 2.00000 141 -6.2732 2.00000 142 -6.1611 2.00000 143 -6.1426 2.00000 144 -6.1316 2.00000 145 -5.9567 2.00000 146 -5.9381 2.00000 147 -5.7521 2.00000 148 -5.7111 2.00000 149 -5.3432 2.00000 150 -5.2721 2.00000 151 -5.1248 2.00000 152 -5.1080 2.00000 153 -4.9715 2.00000 154 -4.8829 2.00000 155 -4.8229 2.00000 156 -4.8138 2.00000 157 -4.8060 2.00000 158 -4.6583 2.00000 159 -4.6182 2.00000 160 -4.5805 2.00000 161 -4.5535 2.00000 162 -4.5257 2.00000 163 -4.4557 2.00000 164 -4.3624 2.00000 165 -4.3190 2.00000 166 -4.2858 2.00000 167 -4.2234 2.00000 168 -4.2000 2.00000 169 -3.8128 2.00000 170 -3.7976 2.00000 171 -3.7679 2.00000 172 -3.6490 2.00000 173 -3.6105 2.00000 174 -3.5729 2.00000 175 -3.4933 2.00000 176 -3.4516 2.00000 177 -3.4165 2.00000 178 -3.3619 2.00000 179 -3.3596 2.00000 180 -3.3222 2.00000 181 -3.3152 2.00000 182 -3.2611 2.00000 183 -3.2132 2.00000 184 -3.2068 2.00000 185 -3.1855 2.00000 186 -3.1804 2.00000 187 -3.1529 2.00000 188 -3.1507 2.00000 189 -3.1213 2.00000 190 -3.1066 2.00000 191 -3.0774 2.00000 192 -3.0589 2.00000 193 -3.0316 2.00000 194 -2.9742 2.00000 195 -2.9542 2.00000 196 -2.9156 2.00000 197 -2.9046 2.00000 198 -2.8713 2.00000 199 -2.8131 2.00000 200 -2.7841 2.00000 201 -2.7415 2.00000 202 -2.6686 2.00000 203 -2.6363 2.00000 204 -2.6177 2.00000 205 -2.6154 2.00000 206 -2.6067 2.00000 207 -2.5445 2.00000 208 -2.5302 2.00000 209 -2.4058 2.00000 210 -2.3918 2.00000 211 -2.3200 2.00000 212 -2.2865 2.00000 213 -2.2448 2.00000 214 -2.2354 2.00000 215 -2.1957 2.00000 216 -2.1913 2.00000 217 -2.1420 2.00000 218 -2.0252 2.00000 219 -2.0126 2.00000 220 -2.0009 2.00000 221 -1.9697 2.00000 222 -1.9507 2.00000 223 -1.8885 2.00000 224 -1.8007 2.00000 225 -1.7658 2.00000 226 -1.7595 2.00000 227 -1.7400 2.00000 228 -1.7357 2.00000 229 -1.5516 2.00000 230 -1.5475 2.00000 231 -1.5248 2.00000 232 -1.5205 2.00000 233 -1.5119 2.00000 234 -1.4731 2.00000 235 -1.4276 2.00000 236 -1.4039 2.00000 237 -1.3213 2.00000 238 -1.2912 2.00000 239 -1.2572 2.00000 240 -1.2096 2.00000 241 -1.1912 2.00000 242 -1.1709 2.00000 243 -1.1695 2.00000 244 -1.1637 2.00000 245 -1.1407 2.00000 246 -1.1012 2.00000 247 -1.0745 2.00000 248 -1.0456 2.00000 249 -1.0357 2.00000 250 -1.0356 2.00000 251 -0.9973 2.00000 252 -0.9807 2.00000 253 -0.9605 2.00000 254 -0.9559 2.00000 255 -0.9370 2.00000 256 -0.9138 2.00000 257 -0.9069 2.00000 258 -0.8982 2.00000 259 -0.8858 2.00000 260 -0.8820 2.00000 261 -0.8666 2.00000 262 -0.8581 2.00000 263 -0.8421 2.00000 264 -0.8191 2.00000 265 -0.8024 2.00000 266 -0.7872 2.00000 267 -0.7487 2.00000 268 -0.7475 2.00000 269 -0.7291 2.00000 270 -0.7154 2.00000 271 -0.7082 2.00000 272 -0.6517 2.00000 273 -0.6517 2.00000 274 -0.6372 2.00000 275 -0.5761 2.00000 276 -0.5692 2.00000 277 -0.5473 2.00000 278 -0.5446 2.00000 279 -0.3646 2.00000 280 -0.3391 2.00000 281 5.2502 0.00000 282 5.4608 0.00000 283 6.2349 0.00000 284 6.2463 0.00000 285 6.3554 0.00000 286 6.4511 0.00000 287 6.6038 0.00000 288 6.7924 0.00000 289 6.8091 0.00000 290 6.8823 0.00000 291 7.0356 0.00000 292 7.0736 0.00000 293 7.1201 0.00000 294 7.1536 0.00000 295 7.2850 0.00000 296 7.3341 0.00000 297 7.3344 0.00000 298 7.3405 0.00000 299 7.3794 0.00000 300 7.6197 0.00000 301 7.6245 0.00000 302 7.6269 0.00000 303 7.7268 0.00000 304 7.7837 0.00000 305 7.7838 0.00000 306 7.8330 0.00000 307 7.8775 0.00000 308 7.9474 0.00000 309 7.9578 0.00000 310 8.0478 0.00000 311 8.0511 0.00000 312 8.0665 0.00000 313 8.0739 0.00000 314 8.0941 0.00000 315 8.1296 0.00000 316 8.2023 0.00000 317 8.2360 0.00000 318 8.2452 0.00000 319 8.2603 0.00000 320 8.2939 0.00000 321 8.3459 0.00000 322 8.4094 0.00000 323 8.4101 0.00000 324 8.4344 0.00000 325 8.4845 0.00000 326 8.5136 0.00000 327 8.5412 0.00000 328 8.5793 0.00000 329 8.5806 0.00000 330 8.5837 0.00000 331 8.6037 0.00000 332 8.7622 0.00000 333 8.7625 0.00000 334 8.7816 0.00000 335 8.7904 0.00000 336 8.8007 0.00000 337 8.8344 0.00000 338 8.8755 0.00000 339 8.9026 0.00000 340 8.9145 0.00000 341 8.9222 0.00000 342 8.9526 0.00000 343 8.9849 0.00000 344 8.9854 0.00000 345 9.0784 0.00000 346 9.1017 0.00000 347 9.1081 0.00000 348 9.1190 0.00000 349 9.1258 0.00000 350 9.1261 0.00000 351 9.2332 0.00000 352 9.2855 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9613 2.00000 2 -27.9613 2.00000 3 -27.6512 2.00000 4 -27.6512 2.00000 5 -27.5482 2.00000 6 -27.5482 2.00000 7 -27.5418 2.00000 8 -27.5418 2.00000 9 -23.4655 2.00000 10 -23.4576 2.00000 11 -23.3995 2.00000 12 -23.3946 2.00000 13 -23.1343 2.00000 14 -23.1276 2.00000 15 -23.0725 2.00000 16 -23.0687 2.00000 17 -19.9828 2.00000 18 -19.9486 2.00000 19 -19.9139 2.00000 20 -19.8683 2.00000 21 -19.7572 2.00000 22 -19.7524 2.00000 23 -19.7321 2.00000 24 -19.7296 2.00000 25 -19.6733 2.00000 26 -19.6614 2.00000 27 -19.6391 2.00000 28 -19.6376 2.00000 29 -19.5691 2.00000 30 -19.5675 2.00000 31 -19.5399 2.00000 32 -19.5358 2.00000 33 -19.5292 2.00000 34 -19.5070 2.00000 35 -19.4837 2.00000 36 -19.4809 2.00000 37 -19.2983 2.00000 38 -19.2733 2.00000 39 -19.2283 2.00000 40 -19.2181 2.00000 41 -19.2066 2.00000 42 -19.1927 2.00000 43 -19.1864 2.00000 44 -19.1769 2.00000 45 -19.1655 2.00000 46 -19.1641 2.00000 47 -19.1102 2.00000 48 -19.0984 2.00000 49 -19.0909 2.00000 50 -19.0645 2.00000 51 -18.9805 2.00000 52 -18.9438 2.00000 53 -18.9397 2.00000 54 -18.9318 2.00000 55 -18.8916 2.00000 56 -18.8755 2.00000 57 -18.8736 2.00000 58 -18.8712 2.00000 59 -18.8299 2.00000 60 -18.8113 2.00000 61 -18.7748 2.00000 62 -18.7529 2.00000 63 -13.4164 2.00000 64 -13.4160 2.00000 65 -12.8421 2.00000 66 -12.8418 2.00000 67 -12.7806 2.00000 68 -12.7800 2.00000 69 -12.7023 2.00000 70 -12.7022 2.00000 71 -11.4767 2.00000 72 -11.4764 2.00000 73 -11.4676 2.00000 74 -11.4668 2.00000 75 -11.4401 2.00000 76 -11.4398 2.00000 77 -11.1856 2.00000 78 -11.1855 2.00000 79 -11.1634 2.00000 80 -11.1630 2.00000 81 -11.1516 2.00000 82 -11.1513 2.00000 83 -11.1292 2.00000 84 -11.1291 2.00000 85 -11.0969 2.00000 86 -11.0969 2.00000 87 -11.0659 2.00000 88 -11.0658 2.00000 89 -11.0436 2.00000 90 -11.0433 2.00000 91 -11.0400 2.00000 92 -11.0399 2.00000 93 -11.0265 2.00000 94 -11.0264 2.00000 95 -9.4336 2.00000 96 -9.2401 2.00000 97 -9.2246 2.00000 98 -9.1017 2.00000 99 -9.0443 2.00000 100 -8.9150 2.00000 101 -8.8989 2.00000 102 -8.7333 2.00000 103 -7.9971 2.00000 104 -7.9296 2.00000 105 -7.9008 2.00000 106 -7.7038 2.00000 107 -7.7004 2.00000 108 -7.6540 2.00000 109 -7.6233 2.00000 110 -7.5864 2.00000 111 -7.5644 2.00000 112 -7.5571 2.00000 113 -7.4870 2.00000 114 -7.4285 2.00000 115 -7.4034 2.00000 116 -7.3786 2.00000 117 -7.3733 2.00000 118 -7.3604 2.00000 119 -7.2940 2.00000 120 -7.2857 2.00000 121 -7.2623 2.00000 122 -7.1889 2.00000 123 -7.1815 2.00000 124 -7.0912 2.00000 125 -7.0618 2.00000 126 -6.9344 2.00000 127 -6.8995 2.00000 128 -6.8933 2.00000 129 -6.7610 2.00000 130 -6.7391 2.00000 131 -6.6993 2.00000 132 -6.6788 2.00000 133 -6.5788 2.00000 134 -6.5557 2.00000 135 -6.5436 2.00000 136 -6.5430 2.00000 137 -6.3788 2.00000 138 -6.3073 2.00000 139 -6.3039 2.00000 140 -6.3039 2.00000 141 -6.2692 2.00000 142 -6.1540 2.00000 143 -6.1476 2.00000 144 -6.1427 2.00000 145 -5.9520 2.00000 146 -5.9413 2.00000 147 -5.7399 2.00000 148 -5.7239 2.00000 149 -5.3189 2.00000 150 -5.2829 2.00000 151 -5.1348 2.00000 152 -5.1223 2.00000 153 -4.9274 2.00000 154 -4.9223 2.00000 155 -4.8408 2.00000 156 -4.8060 2.00000 157 -4.7459 2.00000 158 -4.7216 2.00000 159 -4.5836 2.00000 160 -4.5648 2.00000 161 -4.5643 2.00000 162 -4.5372 2.00000 163 -4.4228 2.00000 164 -4.4129 2.00000 165 -4.3176 2.00000 166 -4.2925 2.00000 167 -4.2282 2.00000 168 -4.1953 2.00000 169 -3.8194 2.00000 170 -3.8010 2.00000 171 -3.7586 2.00000 172 -3.6329 2.00000 173 -3.6009 2.00000 174 -3.5955 2.00000 175 -3.5068 2.00000 176 -3.4368 2.00000 177 -3.3928 2.00000 178 -3.3535 2.00000 179 -3.3524 2.00000 180 -3.3522 2.00000 181 -3.3280 2.00000 182 -3.2461 2.00000 183 -3.2262 2.00000 184 -3.2196 2.00000 185 -3.1918 2.00000 186 -3.1758 2.00000 187 -3.1624 2.00000 188 -3.1326 2.00000 189 -3.1154 2.00000 190 -3.0983 2.00000 191 -3.0751 2.00000 192 -3.0453 2.00000 193 -3.0437 2.00000 194 -2.9499 2.00000 195 -2.9465 2.00000 196 -2.9296 2.00000 197 -2.8873 2.00000 198 -2.8603 2.00000 199 -2.7941 2.00000 200 -2.7877 2.00000 201 -2.7422 2.00000 202 -2.7342 2.00000 203 -2.6379 2.00000 204 -2.6352 2.00000 205 -2.6088 2.00000 206 -2.5838 2.00000 207 -2.5478 2.00000 208 -2.5409 2.00000 209 -2.3985 2.00000 210 -2.3682 2.00000 211 -2.3111 2.00000 212 -2.2866 2.00000 213 -2.2541 2.00000 214 -2.2459 2.00000 215 -2.1867 2.00000 216 -2.1730 2.00000 217 -2.1648 2.00000 218 -2.0408 2.00000 219 -2.0345 2.00000 220 -1.9730 2.00000 221 -1.9710 2.00000 222 -1.9472 2.00000 223 -1.8964 2.00000 224 -1.7976 2.00000 225 -1.7737 2.00000 226 -1.7636 2.00000 227 -1.7502 2.00000 228 -1.7407 2.00000 229 -1.5547 2.00000 230 -1.5405 2.00000 231 -1.5292 2.00000 232 -1.5175 2.00000 233 -1.4876 2.00000 234 -1.4721 2.00000 235 -1.4325 2.00000 236 -1.3940 2.00000 237 -1.3265 2.00000 238 -1.3023 2.00000 239 -1.2539 2.00000 240 -1.2076 2.00000 241 -1.1830 2.00000 242 -1.1813 2.00000 243 -1.1685 2.00000 244 -1.1646 2.00000 245 -1.1216 2.00000 246 -1.1182 2.00000 247 -1.0789 2.00000 248 -1.0388 2.00000 249 -1.0386 2.00000 250 -1.0150 2.00000 251 -1.0037 2.00000 252 -0.9923 2.00000 253 -0.9791 2.00000 254 -0.9715 2.00000 255 -0.9515 2.00000 256 -0.9224 2.00000 257 -0.8952 2.00000 258 -0.8851 2.00000 259 -0.8818 2.00000 260 -0.8680 2.00000 261 -0.8595 2.00000 262 -0.8327 2.00000 263 -0.8151 2.00000 264 -0.8101 2.00000 265 -0.7988 2.00000 266 -0.7842 2.00000 267 -0.7787 2.00000 268 -0.7699 2.00000 269 -0.7193 2.00000 270 -0.7141 2.00000 271 -0.6995 2.00000 272 -0.6809 2.00000 273 -0.6458 2.00000 274 -0.6402 2.00000 275 -0.6069 2.00000 276 -0.5712 2.00000 277 -0.5597 2.00000 278 -0.4922 2.00000 279 -0.3647 2.00000 280 -0.3566 2.00000 281 5.4218 0.00000 282 5.6912 0.00000 283 5.8118 0.00000 284 5.8876 0.00000 285 6.4157 0.00000 286 6.4875 0.00000 287 6.6292 0.00000 288 6.7693 0.00000 289 6.7724 0.00000 290 6.9169 0.00000 291 7.0949 0.00000 292 7.1022 0.00000 293 7.1912 0.00000 294 7.2776 0.00000 295 7.3189 0.00000 296 7.3599 0.00000 297 7.3749 0.00000 298 7.4675 0.00000 299 7.5283 0.00000 300 7.5296 0.00000 301 7.5991 0.00000 302 7.6425 0.00000 303 7.6563 0.00000 304 7.7908 0.00000 305 7.8335 0.00000 306 7.8367 0.00000 307 7.9063 0.00000 308 7.9198 0.00000 309 7.9273 0.00000 310 7.9667 0.00000 311 8.0417 0.00000 312 8.0490 0.00000 313 8.0716 0.00000 314 8.1152 0.00000 315 8.1365 0.00000 316 8.1813 0.00000 317 8.2170 0.00000 318 8.2225 0.00000 319 8.2541 0.00000 320 8.2661 0.00000 321 8.3747 0.00000 322 8.3914 0.00000 323 8.4091 0.00000 324 8.4340 0.00000 325 8.4850 0.00000 326 8.4861 0.00000 327 8.5106 0.00000 328 8.5334 0.00000 329 8.5591 0.00000 330 8.5798 0.00000 331 8.6413 0.00000 332 8.6524 0.00000 333 8.6737 0.00000 334 8.7201 0.00000 335 8.7738 0.00000 336 8.8081 0.00000 337 8.8148 0.00000 338 8.8249 0.00000 339 8.8611 0.00000 340 8.9255 0.00000 341 8.9440 0.00000 342 8.9949 0.00000 343 9.0573 0.00000 344 9.0606 0.00000 345 9.1128 0.00000 346 9.1161 0.00000 347 9.1553 0.00000 348 9.1672 0.00000 349 9.1751 0.00000 350 9.1908 0.00000 351 9.2005 0.00000 352 9.2912 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9613 2.00000 2 -27.9613 2.00000 3 -27.6513 2.00000 4 -27.6512 2.00000 5 -27.5482 2.00000 6 -27.5482 2.00000 7 -27.5419 2.00000 8 -27.5418 2.00000 9 -23.4647 2.00000 10 -23.4584 2.00000 11 -23.4004 2.00000 12 -23.3937 2.00000 13 -23.1349 2.00000 14 -23.1271 2.00000 15 -23.0719 2.00000 16 -23.0693 2.00000 17 -19.9833 2.00000 18 -19.9479 2.00000 19 -19.9143 2.00000 20 -19.8675 2.00000 21 -19.7536 2.00000 22 -19.7531 2.00000 23 -19.7361 2.00000 24 -19.7311 2.00000 25 -19.6694 2.00000 26 -19.6617 2.00000 27 -19.6395 2.00000 28 -19.6390 2.00000 29 -19.5696 2.00000 30 -19.5672 2.00000 31 -19.5428 2.00000 32 -19.5317 2.00000 33 -19.5285 2.00000 34 -19.5109 2.00000 35 -19.4839 2.00000 36 -19.4787 2.00000 37 -19.2946 2.00000 38 -19.2753 2.00000 39 -19.2337 2.00000 40 -19.2138 2.00000 41 -19.2099 2.00000 42 -19.1935 2.00000 43 -19.1879 2.00000 44 -19.1735 2.00000 45 -19.1662 2.00000 46 -19.1659 2.00000 47 -19.1009 2.00000 48 -19.1005 2.00000 49 -19.0881 2.00000 50 -19.0701 2.00000 51 -18.9799 2.00000 52 -18.9438 2.00000 53 -18.9408 2.00000 54 -18.9324 2.00000 55 -18.8923 2.00000 56 -18.8745 2.00000 57 -18.8744 2.00000 58 -18.8703 2.00000 59 -18.8298 2.00000 60 -18.8113 2.00000 61 -18.7749 2.00000 62 -18.7530 2.00000 63 -13.4168 2.00000 64 -13.4156 2.00000 65 -12.8444 2.00000 66 -12.8394 2.00000 67 -12.7817 2.00000 68 -12.7787 2.00000 69 -12.7047 2.00000 70 -12.6998 2.00000 71 -11.4767 2.00000 72 -11.4765 2.00000 73 -11.4691 2.00000 74 -11.4654 2.00000 75 -11.4401 2.00000 76 -11.4399 2.00000 77 -11.1874 2.00000 78 -11.1832 2.00000 79 -11.1636 2.00000 80 -11.1596 2.00000 81 -11.1556 2.00000 82 -11.1521 2.00000 83 -11.1325 2.00000 84 -11.1242 2.00000 85 -11.0991 2.00000 86 -11.0960 2.00000 87 -11.0686 2.00000 88 -11.0632 2.00000 89 -11.0456 2.00000 90 -11.0411 2.00000 91 -11.0408 2.00000 92 -11.0390 2.00000 93 -11.0282 2.00000 94 -11.0249 2.00000 95 -9.4338 2.00000 96 -9.2381 2.00000 97 -9.2222 2.00000 98 -9.0930 2.00000 99 -9.0515 2.00000 100 -8.9164 2.00000 101 -8.9077 2.00000 102 -8.7283 2.00000 103 -7.9992 2.00000 104 -7.9275 2.00000 105 -7.8994 2.00000 106 -7.7164 2.00000 107 -7.6858 2.00000 108 -7.6674 2.00000 109 -7.6215 2.00000 110 -7.6029 2.00000 111 -7.5789 2.00000 112 -7.4942 2.00000 113 -7.4875 2.00000 114 -7.4396 2.00000 115 -7.4264 2.00000 116 -7.3907 2.00000 117 -7.3687 2.00000 118 -7.3144 2.00000 119 -7.2990 2.00000 120 -7.2762 2.00000 121 -7.2751 2.00000 122 -7.2096 2.00000 123 -7.1822 2.00000 124 -7.1065 2.00000 125 -7.0467 2.00000 126 -6.9249 2.00000 127 -6.8932 2.00000 128 -6.8800 2.00000 129 -6.7780 2.00000 130 -6.7677 2.00000 131 -6.6885 2.00000 132 -6.6377 2.00000 133 -6.6202 2.00000 134 -6.6178 2.00000 135 -6.5260 2.00000 136 -6.5029 2.00000 137 -6.3576 2.00000 138 -6.3076 2.00000 139 -6.3074 2.00000 140 -6.3032 2.00000 141 -6.2681 2.00000 142 -6.1786 2.00000 143 -6.1418 2.00000 144 -6.1301 2.00000 145 -5.9675 2.00000 146 -5.9219 2.00000 147 -5.7391 2.00000 148 -5.7313 2.00000 149 -5.3351 2.00000 150 -5.2252 2.00000 151 -5.1704 2.00000 152 -5.1184 2.00000 153 -4.9463 2.00000 154 -4.9158 2.00000 155 -4.8451 2.00000 156 -4.7966 2.00000 157 -4.7919 2.00000 158 -4.6556 2.00000 159 -4.5982 2.00000 160 -4.5589 2.00000 161 -4.5545 2.00000 162 -4.5440 2.00000 163 -4.4625 2.00000 164 -4.3998 2.00000 165 -4.3127 2.00000 166 -4.3003 2.00000 167 -4.2241 2.00000 168 -4.2011 2.00000 169 -3.8121 2.00000 170 -3.8009 2.00000 171 -3.7725 2.00000 172 -3.6303 2.00000 173 -3.6211 2.00000 174 -3.5687 2.00000 175 -3.4824 2.00000 176 -3.4270 2.00000 177 -3.3844 2.00000 178 -3.3836 2.00000 179 -3.3492 2.00000 180 -3.3430 2.00000 181 -3.3215 2.00000 182 -3.2687 2.00000 183 -3.2356 2.00000 184 -3.2150 2.00000 185 -3.1767 2.00000 186 -3.1658 2.00000 187 -3.1618 2.00000 188 -3.1291 2.00000 189 -3.1050 2.00000 190 -3.0949 2.00000 191 -3.0852 2.00000 192 -3.0428 2.00000 193 -3.0383 2.00000 194 -2.9771 2.00000 195 -2.9598 2.00000 196 -2.9488 2.00000 197 -2.8856 2.00000 198 -2.8328 2.00000 199 -2.8083 2.00000 200 -2.7754 2.00000 201 -2.7348 2.00000 202 -2.7201 2.00000 203 -2.6390 2.00000 204 -2.6348 2.00000 205 -2.6184 2.00000 206 -2.5695 2.00000 207 -2.5444 2.00000 208 -2.5337 2.00000 209 -2.4352 2.00000 210 -2.3537 2.00000 211 -2.3000 2.00000 212 -2.2898 2.00000 213 -2.2615 2.00000 214 -2.2445 2.00000 215 -2.1903 2.00000 216 -2.1660 2.00000 217 -2.1626 2.00000 218 -2.0511 2.00000 219 -2.0077 2.00000 220 -1.9940 2.00000 221 -1.9665 2.00000 222 -1.9647 2.00000 223 -1.8997 2.00000 224 -1.7935 2.00000 225 -1.7853 2.00000 226 -1.7685 2.00000 227 -1.7611 2.00000 228 -1.7377 2.00000 229 -1.5486 2.00000 230 -1.5392 2.00000 231 -1.5285 2.00000 232 -1.5158 2.00000 233 -1.4731 2.00000 234 -1.4729 2.00000 235 -1.4237 2.00000 236 -1.3910 2.00000 237 -1.3282 2.00000 238 -1.2900 2.00000 239 -1.2419 2.00000 240 -1.2408 2.00000 241 -1.2103 2.00000 242 -1.1998 2.00000 243 -1.1688 2.00000 244 -1.1575 2.00000 245 -1.1351 2.00000 246 -1.1245 2.00000 247 -1.0646 2.00000 248 -1.0573 2.00000 249 -1.0337 2.00000 250 -1.0061 2.00000 251 -1.0007 2.00000 252 -0.9880 2.00000 253 -0.9458 2.00000 254 -0.9397 2.00000 255 -0.9226 2.00000 256 -0.9129 2.00000 257 -0.9123 2.00000 258 -0.9105 2.00000 259 -0.8824 2.00000 260 -0.8577 2.00000 261 -0.8527 2.00000 262 -0.8517 2.00000 263 -0.8479 2.00000 264 -0.8197 2.00000 265 -0.8061 2.00000 266 -0.7842 2.00000 267 -0.7522 2.00000 268 -0.7486 2.00000 269 -0.7222 2.00000 270 -0.7175 2.00000 271 -0.7011 2.00000 272 -0.6632 2.00000 273 -0.6484 2.00000 274 -0.6444 2.00000 275 -0.6292 2.00000 276 -0.5931 2.00000 277 -0.5501 2.00000 278 -0.4932 2.00000 279 -0.3571 2.00000 280 -0.3535 2.00000 281 5.5120 0.00000 282 5.7136 0.00000 283 5.9588 0.00000 284 6.0077 0.00000 285 6.0682 0.00000 286 6.2210 0.00000 287 6.3835 0.00000 288 6.7095 0.00000 289 7.0034 0.00000 290 7.0214 0.00000 291 7.1804 0.00000 292 7.2256 0.00000 293 7.2498 0.00000 294 7.3111 0.00000 295 7.3406 0.00000 296 7.3826 0.00000 297 7.4072 0.00000 298 7.4120 0.00000 299 7.4678 0.00000 300 7.5813 0.00000 301 7.6160 0.00000 302 7.6667 0.00000 303 7.7727 0.00000 304 7.7868 0.00000 305 7.7925 0.00000 306 7.8579 0.00000 307 7.8869 0.00000 308 7.8942 0.00000 309 7.9306 0.00000 310 7.9977 0.00000 311 8.0105 0.00000 312 8.0709 0.00000 313 8.0834 0.00000 314 8.1301 0.00000 315 8.1428 0.00000 316 8.1545 0.00000 317 8.1678 0.00000 318 8.2426 0.00000 319 8.2506 0.00000 320 8.2746 0.00000 321 8.3010 0.00000 322 8.3431 0.00000 323 8.3951 0.00000 324 8.4033 0.00000 325 8.4178 0.00000 326 8.4411 0.00000 327 8.4838 0.00000 328 8.5554 0.00000 329 8.5712 0.00000 330 8.5961 0.00000 331 8.6247 0.00000 332 8.6650 0.00000 333 8.7162 0.00000 334 8.7630 0.00000 335 8.7909 0.00000 336 8.8050 0.00000 337 8.8077 0.00000 338 8.8645 0.00000 339 8.8766 0.00000 340 8.9072 0.00000 341 8.9205 0.00000 342 8.9284 0.00000 343 8.9285 0.00000 344 9.0669 0.00000 345 9.0722 0.00000 346 9.1216 0.00000 347 9.1815 0.00000 348 9.2238 0.00000 349 9.2466 0.00000 350 9.2631 0.00000 351 9.2698 0.00000 352 9.2751 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.157 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.157 -2.165 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.719 0.000 -0.000 -16.473 0.000 -0.000 -0.001 -0.001 0.000 -16.722 0.001 0.000 -16.476 0.001 -0.001 -0.001 -0.000 0.001 -16.721 -0.000 0.001 -16.475 0.000 0.000 -16.473 0.000 -0.000 -16.224 0.000 -0.000 -0.001 -0.001 0.000 -16.476 0.001 0.000 -16.227 0.001 -0.001 -0.001 -0.000 0.001 -16.475 -0.000 0.001 -16.226 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.001 -0.006 0.226 0.000 0.085 0.013 0.000 -0.073 0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.425 0.000 0.000 -1.394 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.018 0.085 0.000 3.228 0.003 0.000 -1.237 0.007 0.000 0.000 0.033 -0.013 -0.004 -0.025 0.013 0.000 0.003 3.341 0.000 0.007 -1.332 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.394 0.000 0.000 1.376 0.000 0.000 -0.029 -0.006 0.000 0.000 0.000 0.018 -0.073 0.000 -1.237 0.007 0.000 1.256 -0.017 0.000 0.000 -0.027 0.014 0.004 0.026 0.000 0.000 0.007 -1.332 0.000 -0.017 1.334 0.000 0.000 0.014 0.008 0.013 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.006 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.000 0.000 -0.004 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3000235 Edisp (eV): -12.73983 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.71034 1161.71034 1161.71034 Ewald -5435.89183 -8343.65712 -7282.04717 -0.00000 -0.00000 396.01937 Hartree 5826.45442 3861.49963 4337.07591 0.00000 -0.00000 264.09231 E(xc) -2509.85270 -2514.34506 -2510.94889 0.00014 0.00002 1.26364 Local -8683.91444 -4017.99138 -5348.10960 0.00175 0.00001 -637.16190 n-local -688.36543 -696.76937 -688.30258 -0.01439 -0.00020 -1.98142 augment 157.38770 170.45742 155.98004 -0.00127 -0.00012 -0.60282 Kinetic 10186.66189 10394.44590 10188.49857 0.06314 0.00122 -21.93588 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83991 -14.94851 -13.63842 -0.00000 0.00000 0.36415 ------------------------------------------------------------------------------------- Total 0.35004 0.40184 0.21818 0.00000 0.00000 0.05745 in kB 0.37731 0.43315 0.23518 0.00000 0.00000 0.06193 external pressure = 0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.37 direct lattice vectors reciprocal lattice vectors 19.728595394 0.000000000 -0.107082644 0.050713048 -0.062542157 0.004643252 9.864297697 7.994607563 -0.053541322 0.000000000 0.125084314 0.000000000 -0.863281343 0.000000000 9.428657501 0.000575956 0.000000000 0.106112372 length of vectors 19.728886003 12.697282615 9.468095740 0.080652926 0.125084314 0.106113935 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.652E-05 0.484E+02 0.127E+03 0.435E-11 -.489E+02 0.580E+00 0.000E+00 0.496E+00 -.401E-02 -.137E-06 0.282E-03 0.127E+03 -.652E-05 -.484E+02 -.127E+03 -.444E-11 0.489E+02 -.580E+00 0.000E+00 -.496E+00 0.401E-02 0.137E-06 -.282E-03 -.133E+03 0.183E-05 0.590E+02 0.133E+03 0.198E-10 -.592E+02 0.593E+00 -.847E-21 0.142E+00 -.140E-02 0.906E-07 -.678E-02 0.133E+03 -.183E-05 -.590E+02 -.133E+03 -.168E-10 0.592E+02 -.593E+00 0.847E-21 -.142E+00 0.140E-02 -.906E-07 0.678E-02 -.349E+02 -.788E+02 -.635E+02 0.344E+02 0.782E+02 0.641E+02 0.483E+00 0.577E+00 -.463E+00 -.294E-02 0.161E-02 -.575E-02 0.349E+02 -.788E+02 0.635E+02 -.344E+02 0.782E+02 -.641E+02 -.483E+00 0.577E+00 0.463E+00 0.294E-02 0.161E-02 0.575E-02 0.349E+02 0.788E+02 0.635E+02 -.344E+02 -.782E+02 -.641E+02 -.483E+00 -.577E+00 0.463E+00 0.294E-02 -.161E-02 0.575E-02 -.349E+02 0.788E+02 -.635E+02 0.344E+02 -.782E+02 0.641E+02 0.483E+00 -.577E+00 -.463E+00 -.294E-02 -.161E-02 -.575E-02 -.715E-12 -.595E-14 -.217E-11 0.411E-12 0.305E-12 0.514E-12 0.101E-27 0.000E+00 -.404E-27 0.742E-12 0.287E-12 0.458E-12 0.624E-14 0.869E-13 0.252E-13 0.396E-12 0.677E-12 -.431E-12 0.126E-28 0.000E+00 0.101E-27 0.136E-11 0.722E-13 -.441E-12 -.667E-13 0.137E-14 -.212E-13 0.318E-11 0.258E-11 0.149E-11 -.252E-28 0.000E+00 0.000E+00 0.934E-12 0.126E-11 0.624E-12 -.495E-12 -.385E-12 0.183E-11 0.280E-11 -.191E-11 0.240E-11 -.473E-29 0.000E+00 -.505E-28 -.832E-12 -.156E-11 -.103E-11 -.157E+01 0.145E+01 0.224E+01 0.151E+01 -.132E+01 -.261E+01 0.750E-01 -.114E+00 0.353E+00 0.284E-04 -.113E-03 0.140E-02 0.157E+01 0.145E+01 -.224E+01 -.151E+01 -.132E+01 0.261E+01 -.750E-01 -.114E+00 -.353E+00 -.283E-04 -.113E-03 -.140E-02 0.157E+01 -.145E+01 -.224E+01 -.151E+01 0.132E+01 0.261E+01 -.750E-01 0.114E+00 -.353E+00 -.284E-04 0.113E-03 -.140E-02 -.157E+01 -.145E+01 0.224E+01 0.151E+01 0.132E+01 -.261E+01 0.750E-01 0.114E+00 0.353E+00 0.283E-04 0.113E-03 0.140E-02 -.549E+02 -.623E+00 -.331E+01 0.538E+02 -.112E+01 0.405E+01 0.107E+01 0.173E+01 -.743E+00 -.139E-02 0.361E-02 -.187E-02 0.549E+02 -.623E+00 0.331E+01 -.538E+02 -.112E+01 -.405E+01 -.107E+01 0.173E+01 0.743E+00 0.139E-02 0.361E-02 0.187E-02 0.549E+02 0.623E+00 0.331E+01 -.538E+02 0.112E+01 -.405E+01 -.107E+01 -.173E+01 0.743E+00 0.139E-02 -.361E-02 0.187E-02 -.549E+02 0.623E+00 -.331E+01 0.538E+02 0.112E+01 0.405E+01 0.107E+01 -.173E+01 -.743E+00 -.139E-02 -.361E-02 -.187E-02 0.489E+02 0.287E+01 0.109E+02 -.514E+02 -.156E+01 -.108E+02 0.243E+01 -.128E+01 -.539E-01 0.240E-02 -.212E-02 0.970E-03 -.489E+02 0.287E+01 -.109E+02 0.514E+02 -.156E+01 0.108E+02 -.243E+01 -.128E+01 0.539E-01 -.240E-02 -.212E-02 -.970E-03 -.489E+02 -.287E+01 -.109E+02 0.514E+02 0.156E+01 0.108E+02 -.243E+01 0.128E+01 0.539E-01 -.240E-02 0.212E-02 -.970E-03 0.489E+02 -.287E+01 0.109E+02 -.514E+02 0.156E+01 -.108E+02 0.243E+01 0.128E+01 -.539E-01 0.240E-02 0.212E-02 0.970E-03 0.112E+02 -.365E-05 -.542E+02 -.116E+02 0.484E-11 0.544E+02 0.401E+00 0.000E+00 -.226E+00 0.153E-02 0.251E-06 0.441E-02 -.112E+02 0.365E-05 0.542E+02 0.116E+02 -.371E-11 -.544E+02 -.401E+00 0.000E+00 0.226E+00 -.153E-02 -.251E-06 -.441E-02 0.337E+02 0.169E-05 0.736E+02 -.343E+02 -.118E-10 -.740E+02 0.634E+00 0.542E-19 0.533E+00 -.284E-02 -.113E-06 -.449E-02 -.337E+02 -.169E-05 -.736E+02 0.343E+02 0.180E-10 0.740E+02 -.634E+00 -.542E-19 -.533E+00 0.284E-02 0.113E-06 0.449E-02 0.194E+02 -.796E+02 0.294E+02 -.197E+02 0.797E+02 -.298E+02 0.335E+00 -.986E-01 0.289E+00 0.756E-03 0.814E-03 0.615E-02 -.194E+02 -.796E+02 -.294E+02 0.197E+02 0.797E+02 0.298E+02 -.335E+00 -.986E-01 -.289E+00 -.757E-03 0.813E-03 -.615E-02 -.194E+02 0.796E+02 -.294E+02 0.197E+02 -.797E+02 0.298E+02 -.335E+00 0.986E-01 -.289E+00 -.756E-03 -.814E-03 -.615E-02 0.194E+02 0.796E+02 0.294E+02 -.197E+02 -.797E+02 -.298E+02 0.335E+00 0.986E-01 0.289E+00 0.757E-03 -.813E-03 0.615E-02 0.248E+02 -.218E+03 0.965E+02 -.349E+02 0.253E+03 -.116E+03 0.102E+02 -.356E+02 0.195E+02 -.278E-02 0.347E-02 -.562E-02 -.248E+02 -.218E+03 -.965E+02 0.349E+02 0.253E+03 0.116E+03 -.102E+02 -.356E+02 -.195E+02 0.278E-02 0.347E-02 0.562E-02 -.248E+02 0.218E+03 -.965E+02 0.349E+02 -.253E+03 0.116E+03 -.102E+02 0.356E+02 -.195E+02 0.278E-02 -.347E-02 0.562E-02 0.248E+02 0.218E+03 0.965E+02 -.349E+02 -.253E+03 -.116E+03 0.102E+02 0.356E+02 0.195E+02 -.278E-02 -.347E-02 -.562E-02 0.819E+01 0.226E+03 0.112E+03 -.167E+02 -.263E+03 -.134E+03 0.859E+01 0.363E+02 0.218E+02 -.318E-02 0.471E-02 0.806E-03 -.819E+01 0.226E+03 -.112E+03 0.167E+02 -.263E+03 0.134E+03 -.859E+01 0.363E+02 -.218E+02 0.318E-02 0.471E-02 -.806E-03 -.819E+01 -.226E+03 -.112E+03 0.167E+02 0.263E+03 0.134E+03 -.859E+01 -.363E+02 -.218E+02 0.318E-02 -.471E-02 -.806E-03 0.819E+01 -.226E+03 0.112E+03 -.167E+02 0.263E+03 -.134E+03 0.859E+01 -.363E+02 0.218E+02 -.318E-02 -.471E-02 0.806E-03 0.358E+02 0.452E+01 -.233E+03 -.502E+02 -.548E+01 0.275E+03 0.145E+02 0.943E+00 -.415E+02 -.767E-03 0.605E-02 -.801E-02 -.358E+02 0.452E+01 0.233E+03 0.502E+02 -.548E+01 -.275E+03 -.145E+02 0.943E+00 0.415E+02 0.767E-03 0.605E-02 0.801E-02 -.358E+02 -.452E+01 0.233E+03 0.502E+02 0.548E+01 -.275E+03 -.145E+02 -.943E+00 0.415E+02 0.767E-03 -.605E-02 0.801E-02 0.358E+02 -.452E+01 -.233E+03 -.502E+02 0.548E+01 0.275E+03 0.145E+02 -.943E+00 -.415E+02 -.767E-03 -.605E-02 -.801E-02 -.107E+02 -.202E+03 0.106E+03 0.212E+01 0.236E+03 -.123E+03 0.865E+01 -.340E+02 0.176E+02 -.255E-02 0.391E-02 -.375E-02 0.107E+02 -.202E+03 -.106E+03 -.212E+01 0.236E+03 0.123E+03 -.865E+01 -.340E+02 -.176E+02 0.255E-02 0.391E-02 0.375E-02 0.107E+02 0.202E+03 -.106E+03 -.212E+01 -.236E+03 0.123E+03 -.865E+01 0.340E+02 -.176E+02 0.255E-02 -.391E-02 0.375E-02 -.107E+02 0.202E+03 0.106E+03 0.212E+01 -.236E+03 -.123E+03 0.865E+01 0.340E+02 0.176E+02 -.255E-02 -.391E-02 -.375E-02 0.136E+02 0.196E+03 0.107E+03 -.244E+02 -.228E+03 -.124E+03 0.108E+02 0.324E+02 0.175E+02 -.682E-02 -.133E-01 -.717E-02 -.136E+02 0.196E+03 -.107E+03 0.244E+02 -.228E+03 0.124E+03 -.108E+02 0.324E+02 -.175E+02 0.682E-02 -.133E-01 0.717E-02 -.136E+02 -.196E+03 -.107E+03 0.244E+02 0.228E+03 0.124E+03 -.108E+02 -.324E+02 -.175E+02 0.682E-02 0.133E-01 0.717E-02 0.136E+02 -.196E+03 0.107E+03 -.244E+02 0.228E+03 -.124E+03 0.108E+02 -.324E+02 0.175E+02 -.682E-02 0.133E-01 -.717E-02 0.281E+02 -.217E+01 -.221E+03 -.406E+02 0.310E+01 0.260E+03 0.126E+02 -.930E+00 -.390E+02 -.490E-02 -.805E-03 0.808E-02 -.281E+02 -.217E+01 0.221E+03 0.406E+02 0.310E+01 -.260E+03 -.126E+02 -.930E+00 0.390E+02 0.490E-02 -.805E-03 -.808E-02 -.281E+02 0.217E+01 0.221E+03 0.406E+02 -.310E+01 -.260E+03 -.126E+02 0.930E+00 0.390E+02 0.490E-02 0.805E-03 -.808E-02 0.281E+02 0.217E+01 -.221E+03 -.406E+02 -.310E+01 0.260E+03 0.126E+02 0.930E+00 -.390E+02 -.490E-02 0.805E-03 0.808E-02 -.246E+03 -.500E+02 -.110E+02 0.286E+03 0.566E+02 0.149E+02 -.405E+02 -.660E+01 -.383E+01 0.410E-03 0.306E-02 -.443E-02 0.246E+03 -.500E+02 0.110E+02 -.286E+03 0.566E+02 -.149E+02 0.405E+02 -.660E+01 0.383E+01 -.410E-03 0.306E-02 0.443E-02 0.246E+03 0.500E+02 0.110E+02 -.286E+03 -.566E+02 -.149E+02 0.405E+02 0.660E+01 0.383E+01 -.410E-03 -.306E-02 0.443E-02 -.246E+03 0.500E+02 -.110E+02 0.286E+03 -.566E+02 0.149E+02 -.405E+02 0.660E+01 -.383E+01 0.410E-03 -.306E-02 -.443E-02 -.273E+03 0.193E+02 -.136E+01 0.320E+03 -.209E+02 0.216E+01 -.471E+02 0.155E+01 -.830E+00 -.425E-02 0.182E-02 -.426E-02 0.273E+03 0.193E+02 0.136E+01 -.320E+03 -.209E+02 -.216E+01 0.471E+02 0.155E+01 0.830E+00 0.425E-02 0.182E-02 0.426E-02 0.273E+03 -.193E+02 0.136E+01 -.320E+03 0.209E+02 -.216E+01 0.471E+02 -.155E+01 0.830E+00 0.425E-02 -.182E-02 0.426E-02 -.273E+03 -.193E+02 -.136E+01 0.320E+03 0.209E+02 0.216E+01 -.471E+02 -.155E+01 -.830E+00 -.425E-02 -.182E-02 -.426E-02 -.753E+01 -.332E-05 -.117E+03 -.725E+01 -.541E-11 0.847E+02 0.148E+02 0.271E-19 0.324E+02 -.619E-03 -.182E-07 0.716E-02 0.753E+01 0.332E-05 0.117E+03 0.725E+01 0.874E-11 -.847E+02 -.148E+02 -.271E-19 -.324E+02 0.619E-03 0.182E-07 -.716E-02 -.139E+01 0.811E-05 -.104E+03 -.191E+01 0.369E-11 0.714E+02 0.330E+01 0.000E+00 0.331E+02 -.354E-02 0.257E-07 -.785E-02 0.139E+01 -.811E-05 0.104E+03 0.191E+01 -.259E-11 -.714E+02 -.330E+01 0.000E+00 -.331E+02 0.354E-02 -.257E-07 0.785E-02 0.221E+02 0.529E+02 0.455E+00 -.281E+02 -.203E+02 -.964E+01 0.604E+01 -.326E+02 0.923E+01 -.212E-02 -.383E-02 -.335E-02 -.221E+02 0.529E+02 -.455E+00 0.281E+02 -.203E+02 0.964E+01 -.604E+01 -.326E+02 -.923E+01 0.212E-02 -.383E-02 0.335E-02 -.221E+02 -.529E+02 -.455E+00 0.281E+02 0.203E+02 0.964E+01 -.604E+01 0.326E+02 -.923E+01 0.212E-02 0.383E-02 0.335E-02 0.221E+02 -.529E+02 0.455E+00 -.281E+02 0.203E+02 -.964E+01 0.604E+01 0.326E+02 0.923E+01 -.212E-02 0.383E-02 -.335E-02 0.198E+02 -.109E+03 0.142E+03 -.565E+02 0.104E+03 -.158E+03 0.368E+02 0.554E+01 0.159E+02 0.492E-02 0.571E-02 0.383E-02 -.198E+02 -.109E+03 -.142E+03 0.565E+02 0.104E+03 0.158E+03 -.368E+02 0.554E+01 -.159E+02 -.492E-02 0.571E-02 -.383E-02 -.198E+02 0.109E+03 -.142E+03 0.565E+02 -.104E+03 0.158E+03 -.368E+02 -.554E+01 -.159E+02 -.492E-02 -.571E-02 -.383E-02 0.198E+02 0.109E+03 0.142E+03 -.565E+02 -.104E+03 -.158E+03 0.368E+02 -.554E+01 0.159E+02 0.492E-02 -.571E-02 0.383E-02 0.249E+02 0.111E+03 0.943E+02 -.622E+02 -.998E+02 -.947E+02 0.373E+02 -.111E+02 0.365E+00 0.388E-03 -.639E-02 0.105E-02 -.249E+02 0.111E+03 -.943E+02 0.622E+02 -.998E+02 0.947E+02 -.373E+02 -.111E+02 -.365E+00 -.388E-03 -.639E-02 -.105E-02 -.249E+02 -.111E+03 -.943E+02 0.622E+02 0.998E+02 0.947E+02 -.373E+02 0.111E+02 -.365E+00 -.388E-03 0.639E-02 -.105E-02 0.249E+02 -.111E+03 0.943E+02 -.622E+02 0.998E+02 -.947E+02 0.373E+02 0.111E+02 0.365E+00 0.388E-03 0.639E-02 0.105E-02 -.186E+02 0.341E+02 -.290E+02 0.399E+02 -.122E+02 0.420E+02 -.213E+02 -.220E+02 -.130E+02 0.712E-02 0.811E-02 0.529E-02 0.186E+02 0.341E+02 0.290E+02 -.399E+02 -.122E+02 -.420E+02 0.213E+02 -.220E+02 0.130E+02 -.712E-02 0.811E-02 -.529E-02 0.186E+02 -.341E+02 0.290E+02 -.399E+02 0.122E+02 -.420E+02 0.213E+02 0.220E+02 0.130E+02 -.712E-02 -.811E-02 -.529E-02 -.186E+02 -.341E+02 -.290E+02 0.399E+02 0.122E+02 0.420E+02 -.213E+02 0.220E+02 -.130E+02 0.712E-02 -.811E-02 0.529E-02 0.349E+02 -.377E-05 -.489E+02 -.632E+02 0.199E-11 0.262E+02 0.282E+02 0.000E+00 0.227E+02 -.117E-01 0.268E-06 0.532E-03 -.349E+02 0.377E-05 0.489E+02 0.632E+02 -.107E-11 -.262E+02 -.282E+02 0.000E+00 -.227E+02 0.117E-01 -.268E-06 -.532E-03 -.728E+02 -.844E-05 -.350E+02 0.807E+02 -.128E-11 0.363E+02 -.788E+01 0.424E-21 -.132E+01 -.723E-03 0.365E-08 0.597E-03 0.728E+02 0.844E-05 0.350E+02 -.807E+02 0.135E-11 -.363E+02 0.788E+01 -.424E-21 0.132E+01 0.723E-03 -.365E-08 -.597E-03 0.301E+02 -.628E-06 -.927E+02 -.340E+02 -.424E-12 0.100E+03 0.383E+01 0.339E-20 -.754E+01 -.282E-04 -.900E-07 0.744E-03 -.301E+02 0.628E-06 0.927E+02 0.340E+02 0.196E-11 -.100E+03 -.383E+01 -.339E-20 0.754E+01 0.282E-04 0.900E-07 -.744E-03 -.524E+02 0.651E-06 -.393E+02 0.590E+02 0.722E-12 0.423E+02 -.668E+01 0.212E-21 -.297E+01 -.287E-03 -.414E-08 -.805E-03 0.524E+02 -.651E-06 0.393E+02 -.590E+02 -.570E-12 -.423E+02 0.668E+01 -.212E-21 0.297E+01 0.287E-03 0.413E-08 0.805E-03 0.497E+02 0.316E-05 -.872E+02 -.550E+02 0.774E-12 0.938E+02 0.534E+01 0.000E+00 -.652E+01 -.197E-03 0.271E-07 -.118E-02 -.497E+02 -.316E-05 0.872E+02 0.550E+02 -.652E-12 -.938E+02 -.534E+01 0.000E+00 0.652E+01 0.197E-03 -.271E-07 0.118E-02 -.359E+02 0.276E+02 -.482E+02 0.403E+02 -.296E+02 0.533E+02 -.436E+01 0.194E+01 -.514E+01 0.269E-03 -.568E-03 -.531E-03 0.359E+02 0.276E+02 0.482E+02 -.403E+02 -.296E+02 -.533E+02 0.436E+01 0.194E+01 0.514E+01 -.269E-03 -.568E-03 0.531E-03 0.359E+02 -.276E+02 0.482E+02 -.403E+02 0.296E+02 -.533E+02 0.436E+01 -.194E+01 0.514E+01 -.269E-03 0.568E-03 0.531E-03 -.359E+02 -.276E+02 -.482E+02 0.403E+02 0.296E+02 0.533E+02 -.436E+01 -.194E+01 -.514E+01 0.269E-03 0.568E-03 -.531E-03 0.384E+02 0.661E+02 0.215E+02 -.424E+02 -.723E+02 -.235E+02 0.396E+01 0.618E+01 0.206E+01 -.176E-03 -.136E-03 -.402E-03 -.384E+02 0.661E+02 -.215E+02 0.424E+02 -.723E+02 0.235E+02 -.396E+01 0.618E+01 -.206E+01 0.175E-03 -.136E-03 0.402E-03 -.384E+02 -.661E+02 -.215E+02 0.424E+02 0.723E+02 0.235E+02 -.396E+01 -.618E+01 -.206E+01 0.176E-03 0.136E-03 0.402E-03 0.384E+02 -.661E+02 0.215E+02 -.424E+02 0.723E+02 -.235E+02 0.396E+01 -.618E+01 0.206E+01 -.175E-03 0.136E-03 -.402E-03 -.613E+02 -.172E+02 0.486E+02 0.682E+02 0.166E+02 -.526E+02 -.683E+01 0.617E+00 0.402E+01 0.182E-03 0.523E-03 0.543E-03 0.613E+02 -.172E+02 -.486E+02 -.682E+02 0.166E+02 0.526E+02 0.683E+01 0.617E+00 -.402E+01 -.182E-03 0.523E-03 -.543E-03 0.613E+02 0.172E+02 -.486E+02 -.682E+02 -.166E+02 0.526E+02 0.683E+01 -.617E+00 -.402E+01 -.182E-03 -.523E-03 -.543E-03 -.613E+02 0.172E+02 0.486E+02 0.682E+02 -.166E+02 -.526E+02 -.683E+01 -.617E+00 0.402E+01 0.182E-03 -.523E-03 0.543E-03 -.240E+02 -.459E+02 -.241E+02 0.257E+02 0.494E+02 0.308E+02 -.179E+01 -.355E+01 -.675E+01 0.363E-03 0.766E-03 0.134E-02 0.240E+02 -.459E+02 0.241E+02 -.257E+02 0.494E+02 -.308E+02 0.179E+01 -.355E+01 0.675E+01 -.363E-03 0.766E-03 -.134E-02 0.240E+02 0.459E+02 0.241E+02 -.257E+02 -.494E+02 -.308E+02 0.179E+01 0.355E+01 0.675E+01 -.363E-03 -.766E-03 -.134E-02 -.240E+02 0.459E+02 -.241E+02 0.257E+02 -.494E+02 0.308E+02 -.179E+01 0.355E+01 -.675E+01 0.363E-03 -.766E-03 0.134E-02 -.495E+02 0.230E+02 0.644E+02 0.547E+02 -.226E+02 -.710E+02 -.521E+01 -.389E+00 0.654E+01 0.753E-04 -.602E-03 -.100E-03 0.495E+02 0.230E+02 -.644E+02 -.547E+02 -.226E+02 0.710E+02 0.521E+01 -.389E+00 -.654E+01 -.752E-04 -.602E-03 0.100E-03 0.495E+02 -.230E+02 -.644E+02 -.547E+02 0.226E+02 0.710E+02 0.521E+01 0.389E+00 -.654E+01 -.753E-04 0.602E-03 0.100E-03 -.495E+02 -.230E+02 0.644E+02 0.547E+02 0.226E+02 -.710E+02 -.521E+01 0.389E+00 0.654E+01 0.752E-04 0.602E-03 -.100E-03 -.349E+02 0.546E+02 -.234E+02 0.382E+02 -.591E+02 0.292E+02 -.324E+01 0.449E+01 -.590E+01 -.308E-03 -.529E-03 -.256E-03 0.349E+02 0.546E+02 0.234E+02 -.382E+02 -.591E+02 -.292E+02 0.324E+01 0.449E+01 0.590E+01 0.308E-03 -.529E-03 0.256E-03 0.349E+02 -.546E+02 0.234E+02 -.382E+02 0.591E+02 -.292E+02 0.324E+01 -.449E+01 0.590E+01 0.308E-03 0.529E-03 0.256E-03 -.349E+02 -.546E+02 -.234E+02 0.382E+02 0.591E+02 0.292E+02 -.324E+01 -.449E+01 -.590E+01 -.308E-03 0.529E-03 -.256E-03 -.254E+01 0.802E+02 -.264E+01 0.321E+01 -.880E+02 0.200E+01 -.700E+00 0.767E+01 0.640E+00 0.355E-03 0.386E-04 0.798E-03 0.254E+01 0.802E+02 0.264E+01 -.321E+01 -.880E+02 -.200E+01 0.700E+00 0.767E+01 -.640E+00 -.355E-03 0.386E-04 -.798E-03 0.254E+01 -.802E+02 0.264E+01 -.321E+01 0.880E+02 -.200E+01 0.700E+00 -.767E+01 -.640E+00 -.355E-03 -.386E-04 -.798E-03 -.254E+01 -.802E+02 -.264E+01 0.321E+01 0.880E+02 0.200E+01 -.700E+00 -.767E+01 0.640E+00 0.355E-03 -.386E-04 0.798E-03 0.453E+02 -.109E+02 0.211E+02 -.520E+02 0.127E+02 -.249E+02 0.673E+01 -.180E+01 0.379E+01 -.126E-03 0.556E-03 0.719E-03 -.453E+02 -.109E+02 -.211E+02 0.520E+02 0.127E+02 0.249E+02 -.673E+01 -.180E+01 -.379E+01 0.126E-03 0.556E-03 -.719E-03 -.453E+02 0.109E+02 -.211E+02 0.520E+02 -.127E+02 0.249E+02 -.673E+01 0.180E+01 -.379E+01 0.126E-03 -.556E-03 -.719E-03 0.453E+02 0.109E+02 0.211E+02 -.520E+02 -.127E+02 -.249E+02 0.673E+01 0.180E+01 0.379E+01 -.126E-03 -.556E-03 0.719E-03 -.591E+02 -.359E-05 0.159E+02 0.661E+02 -.106E-11 -.183E+02 -.705E+01 -.847E-21 0.243E+01 -.235E-04 0.234E-07 -.665E-03 0.591E+02 0.359E-05 -.159E+02 -.661E+02 0.118E-11 0.183E+02 0.705E+01 0.847E-21 -.243E+01 0.235E-04 -.234E-07 0.665E-03 0.132E+02 -.870E-06 -.790E+02 -.136E+02 0.527E-12 0.871E+02 0.402E+00 0.212E-21 -.809E+01 -.752E-03 -.644E-07 -.892E-04 -.132E+02 0.870E-06 0.790E+02 0.136E+02 0.395E-12 -.871E+02 -.402E+00 -.212E-21 0.809E+01 0.752E-03 0.644E-07 0.892E-04 ----------------------------------------------------------------------------------------------- -.176E-09 -.262E-10 0.188E-09 0.474E-12 0.186E-12 0.256E-12 -.799E-14 -.355E-14 0.000E+00 0.541E-10 -.164E-11 -.425E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37726 0.00000 3.90718 -0.002073 0.000000 -0.006764 5.48805 0.00000 5.41439 0.002073 0.000000 0.006764 2.97174 0.00000 8.71969 -0.003314 0.000000 0.016531 15.89358 0.00000 0.60188 0.003314 0.000000 -0.016531 22.84783 4.95682 7.82036 -0.000695 0.006524 -0.005972 15.74608 4.95682 1.39413 0.000695 0.006524 0.005972 5.88178 3.03779 1.44768 0.000695 -0.006524 0.005972 12.98354 3.03779 7.87390 -0.000695 -0.006524 -0.005972 9.43266 0.00000 4.66079 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50051 3.99730 4.68756 0.000000 0.000000 0.000000 14.36481 3.99730 4.63402 0.000000 0.000000 0.000000 19.54158 4.00408 2.21602 0.003439 -0.006410 -0.012087 19.05233 4.00408 6.99847 -0.003439 -0.006410 0.012087 9.18803 3.99053 7.05201 -0.003439 0.006410 0.012087 9.67728 3.99053 2.26956 0.003439 0.006410 -0.012087 21.18924 5.28176 4.74886 -0.017470 -0.020990 0.009675 17.40467 5.28176 4.46563 0.017470 -0.020990 -0.009675 7.54037 2.71285 4.51917 0.017470 0.020990 -0.009675 11.32494 2.71285 4.80240 -0.017470 0.020990 0.009675 16.93701 2.72798 9.22572 -0.027911 0.020506 -0.016093 21.65690 2.72798 -0.01123 0.027911 0.020506 0.016093 11.79260 5.26663 0.04231 0.027911 -0.020506 0.016093 7.07272 5.26663 9.27926 -0.027911 -0.020506 -0.016093 3.88278 0.00000 2.51176 0.001378 0.000000 0.003824 14.98253 0.00000 6.80982 -0.001378 0.000000 -0.003824 2.23415 0.00000 5.66833 -0.001026 0.000000 0.000992 16.63116 0.00000 3.65324 0.001026 0.000000 -0.000992 23.23290 6.19755 1.18187 -0.000731 0.008792 -0.005065 15.36101 6.19755 8.03262 0.000731 0.008792 0.005065 5.49671 1.79706 8.08616 0.000731 -0.008792 0.005065 13.36860 1.79706 1.23541 -0.000731 -0.008792 -0.005065 20.32488 3.85629 8.56981 0.001822 0.006765 -0.005977 18.26903 3.85629 0.64468 -0.001822 0.006765 0.005977 8.40473 4.13832 0.69823 -0.001822 -0.006765 0.005977 10.46058 4.13832 8.62335 0.001822 -0.006765 -0.005977 20.78110 4.15512 3.87910 0.003330 -0.009118 -0.008670 17.81281 4.15512 5.33539 -0.003330 -0.009118 0.008670 7.94851 3.83949 5.38893 -0.003330 0.009118 0.008670 10.91680 3.83949 3.93264 0.003330 0.009118 -0.008670 20.60644 5.11774 6.09302 0.015615 0.003721 0.020750 17.98747 5.11774 3.12147 -0.015615 0.003721 -0.020750 8.12317 2.87687 3.17502 -0.015615 -0.003721 -0.020750 10.74214 2.87687 6.14656 0.015615 -0.003721 0.020750 20.74275 6.57904 4.13554 0.005729 0.007221 -0.020915 17.85116 6.57904 5.07896 -0.005729 0.007221 0.020915 7.98686 1.41557 5.13250 -0.005729 -0.007221 0.020915 10.87846 1.41557 4.18908 0.005729 -0.007221 -0.020915 20.27558 1.43940 8.82942 -0.012320 -0.018505 0.005755 18.31833 1.43940 0.38507 0.012320 -0.018505 -0.005755 8.45404 6.55520 0.43861 0.012320 0.018505 -0.005755 10.41128 6.55520 8.88296 -0.012320 0.018505 0.005755 21.12433 2.91675 1.37026 -0.011238 -0.007829 0.011504 17.46958 2.91675 7.84423 0.011238 -0.007829 -0.011504 7.60528 5.07786 7.89777 0.011238 0.007829 -0.011504 11.26004 5.07786 1.42380 -0.011238 0.007829 0.011504 22.67534 5.35717 4.85115 -0.010701 0.002924 0.010582 15.91857 5.35717 4.36334 0.010701 0.002924 -0.010582 6.05427 2.63744 4.41688 0.010701 -0.002924 -0.010582 12.81104 2.63744 4.90469 -0.010701 -0.002924 0.010582 3.39825 2.67666 0.11030 -0.009131 0.002901 -0.006233 15.46706 2.67666 9.21127 0.009131 0.002901 0.006233 25.33136 5.31794 9.15773 0.009131 -0.002901 0.006233 13.26255 5.31794 0.05676 -0.009131 -0.002901 -0.006233 0.72034 0.00000 1.94919 0.013583 0.000000 0.026053 18.14497 0.00000 7.37238 -0.013583 0.000000 -0.026053 9.96298 0.00000 6.62027 -0.003160 0.000000 -0.019196 8.90234 0.00000 2.70131 0.003160 0.000000 0.019196 3.57150 2.75548 6.06620 0.017269 0.002669 0.010173 15.29381 2.75548 3.25538 -0.017269 0.002669 -0.010173 25.15811 5.23913 3.20184 -0.017269 -0.002669 -0.010173 13.43580 5.23913 6.01265 0.017269 -0.002669 0.010173 20.24264 5.81065 1.50321 0.024175 0.015420 0.014700 18.35127 5.81065 7.71128 -0.024175 0.015420 -0.014700 8.48697 2.18396 7.76482 -0.024175 -0.015420 -0.014700 10.37834 2.18396 1.55675 0.024175 -0.015420 0.014700 19.73093 2.23875 6.15088 0.005965 -0.001037 -0.010949 18.86298 2.23875 3.06361 -0.005965 -0.001037 0.010949 8.99868 5.75586 3.11715 -0.005965 0.001037 0.010949 9.86664 5.75586 6.20442 0.005965 0.001037 -0.010949 3.60124 2.98812 3.15495 0.000350 0.016467 0.007137 15.26408 2.98812 6.16662 -0.000350 0.016467 -0.007137 25.12837 5.00649 6.11308 -0.000350 -0.016467 -0.007137 13.46553 5.00649 3.10141 0.000350 -0.016467 0.007137 12.21114 0.00000 7.92753 0.001487 0.000000 0.011779 6.65417 0.00000 1.39404 -0.001487 0.000000 -0.011779 1.68805 0.00000 2.12680 0.006841 0.000000 -0.002273 17.17726 0.00000 7.19478 -0.006841 0.000000 0.002273 0.29006 0.00000 2.82084 -0.026066 0.000000 -0.014765 18.57526 0.00000 6.50073 0.026066 0.000000 0.014765 10.87076 0.00000 7.03983 -0.007115 0.000000 -0.014134 7.99455 0.00000 2.28174 0.007115 0.000000 0.014134 9.35104 0.00000 7.37492 0.020291 0.000000 0.008580 9.51428 0.00000 1.94665 -0.020291 0.000000 -0.008580 4.19342 2.45401 6.79821 0.016080 -0.007847 -0.016840 14.67189 2.45401 2.52337 -0.016080 -0.007847 0.016840 24.53619 5.54060 2.46983 -0.016080 0.007847 0.016840 14.05772 5.54060 6.74467 0.016080 0.007847 -0.016840 3.06936 1.93964 5.80703 -0.010270 -0.006517 0.007751 15.79596 1.93964 3.51455 0.010270 -0.006517 -0.007751 25.66026 6.05496 3.46101 0.010270 0.006517 -0.007751 12.93365 6.05496 5.75349 -0.010270 0.006517 0.007751 21.10218 5.73669 1.02464 0.011461 0.012766 0.011066 17.49173 5.73669 8.18985 -0.011461 0.012766 -0.011066 7.62743 2.25792 8.24339 -0.011461 -0.012766 -0.011066 11.23789 2.25792 1.07818 0.011461 -0.012766 0.011066 20.49033 6.25469 2.35205 -0.018076 0.000747 -0.024165 18.10358 6.25469 6.86244 0.018076 0.000747 0.024165 8.23928 1.73991 6.91598 0.018076 -0.000747 0.024165 10.62603 1.73991 2.40560 -0.018076 -0.000747 -0.024165 20.35741 2.27751 5.40393 -0.008672 -0.003812 -0.018638 18.23650 2.27751 3.81057 0.008672 -0.003812 0.018638 8.37220 5.71710 3.86411 0.008672 0.003812 0.018638 10.49311 5.71710 5.45747 -0.008672 0.003812 -0.018638 20.14778 1.69270 6.85521 0.000915 0.007183 -0.016354 18.44613 1.69270 2.35928 -0.000915 0.007183 0.016354 8.58183 6.30191 2.41283 -0.000915 -0.007183 0.016354 10.28348 6.30191 6.90875 0.000915 -0.007183 -0.016354 3.68329 2.00622 3.06723 0.003111 -0.026616 0.011438 15.18203 2.00622 6.25435 -0.003111 -0.026616 -0.011438 25.04632 5.98839 6.20081 -0.003111 0.026616 -0.011438 13.54758 5.98839 3.01368 0.003111 0.026616 0.011438 22.48935 3.19980 2.57377 -0.017347 0.003656 -0.001743 16.10456 3.19980 6.64072 0.017347 0.003656 0.001743 6.24026 4.79481 6.69426 0.017347 -0.003656 0.001743 12.62506 4.79481 2.62731 -0.017347 -0.003656 -0.001743 13.15903 0.00000 7.63128 0.010982 0.000000 -0.015061 5.70628 0.00000 1.69030 -0.010982 0.000000 0.015061 12.18902 0.00000 8.90939 0.001498 0.000000 -0.017788 6.67629 0.00000 0.41218 -0.001498 0.000000 0.017788 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1955615903 eV energy without entropy= -689.1955615903 energy(sigma->0) = -689.19556159 d Force = 0.1398146E-03[ 0.457E-04, 0.234E-03] d Energy = 0.1349475E-03 0.487E-05 d Force =-0.1392750E+01[-0.139E+01,-0.139E+01] d Ewald =-0.8733685E+00-0.519E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1604882E-02 (-0.9264133E-02) number of electron 559.9999900 magnetization augmentation part 35.1133707 magnetization free energy = -0.676457350524E+03 energy without entropy= -0.676457350524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1606204E-03 (-0.2167219E-03) number of electron 559.9999900 magnetization augmentation part 35.1114882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9598 0.9598 free energy = -0.676457511144E+03 energy without entropy= -0.676457511144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1240208E-04 (-0.6751531E-05) number of electron 559.9999900 magnetization augmentation part 35.1114008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 1.1309 1.5717 free energy = -0.676457498742E+03 energy without entropy= -0.676457498742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.2525157E-05 (-0.3289756E-05) number of electron 559.9999900 magnetization augmentation part 35.1114008 magnetization free energy = -0.676457496217E+03 energy without entropy= -0.676457496217E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2373 2 -35.2373 3 -34.9087 4 -34.9087 5 -34.8105 6 -34.8105 7 -34.8105 8 -34.8105 9 -38.8824 10 -38.9610 11 -38.8297 12 -38.8297 13 -38.8244 14 -38.8244 15 -38.8244 16 -38.8244 17 -95.0093 18 -95.0093 19 -95.0093 20 -95.0093 21 -94.6977 22 -94.6977 23 -94.6977 24 -94.6977 25 -93.7418 26 -93.7418 27 -93.1989 28 -93.1989 29 -93.0671 30 -93.0671 31 -93.0671 32 -93.0671 33 -74.2817 34 -74.2817 35 -74.2817 36 -74.2817 37 -74.5290 38 -74.5290 39 -74.5290 40 -74.5290 41 -74.4856 42 -74.4856 43 -74.4856 44 -74.4856 45 -74.6884 46 -74.6884 47 -74.6884 48 -74.6884 49 -74.4306 50 -74.4306 51 -74.4306 52 -74.4306 53 -74.3626 54 -74.3626 55 -74.3626 56 -74.3626 57 -74.5948 58 -74.5948 59 -74.5948 60 -74.5948 61 -74.0329 62 -74.0329 63 -74.0329 64 -74.0329 65 -75.0177 66 -75.0177 67 -74.6532 68 -74.6532 69 -74.9204 70 -74.9204 71 -74.9204 72 -74.9204 73 -74.7329 74 -74.7329 75 -74.7329 76 -74.7329 77 -75.2183 78 -75.2183 79 -75.2183 80 -75.2183 81 -74.9426 82 -74.9426 83 -74.9426 84 -74.9426 85 -74.9111 86 -74.9111 87 -38.5150 88 -38.5150 89 -38.9208 90 -38.9208 91 -37.8004 92 -37.8004 93 -38.7437 94 -38.7437 95 -38.0556 96 -38.0555 97 -38.0556 98 -38.0555 99 -38.3838 100 -38.3839 101 -38.3838 102 -38.3839 103 -38.1632 104 -38.1632 105 -38.1632 106 -38.1632 107 -38.3266 108 -38.3267 109 -38.3266 110 -38.3267 111 -38.9204 112 -38.9204 113 -38.9204 114 -38.9204 115 -38.7033 116 -38.7033 117 -38.7033 118 -38.7033 119 -38.4399 120 -38.4399 121 -38.4399 122 -38.4399 123 -38.2507 124 -38.2507 125 -38.2507 126 -38.2507 127 -38.4104 128 -38.4104 129 -38.5480 130 -38.5480 E-fermi : -0.0295 XC(G=0): -8.6743 alpha+bet : -7.9259 Fermi energy: -0.0294696758 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9626 2.00000 2 -27.9625 2.00000 3 -27.6512 2.00000 4 -27.6511 2.00000 5 -27.5484 2.00000 6 -27.5484 2.00000 7 -27.5420 2.00000 8 -27.5419 2.00000 9 -23.4667 2.00000 10 -23.4571 2.00000 11 -23.3989 2.00000 12 -23.3957 2.00000 13 -23.1347 2.00000 14 -23.1291 2.00000 15 -23.0743 2.00000 16 -23.0694 2.00000 17 -19.9759 2.00000 18 -19.9382 2.00000 19 -19.9230 2.00000 20 -19.8809 2.00000 21 -19.7691 2.00000 22 -19.7447 2.00000 23 -19.7309 2.00000 24 -19.7302 2.00000 25 -19.6829 2.00000 26 -19.6573 2.00000 27 -19.6373 2.00000 28 -19.6363 2.00000 29 -19.5587 2.00000 30 -19.5524 2.00000 31 -19.5420 2.00000 32 -19.5396 2.00000 33 -19.5329 2.00000 34 -19.5219 2.00000 35 -19.4866 2.00000 36 -19.4782 2.00000 37 -19.3062 2.00000 38 -19.2717 2.00000 39 -19.2240 2.00000 40 -19.2228 2.00000 41 -19.2066 2.00000 42 -19.1947 2.00000 43 -19.1841 2.00000 44 -19.1782 2.00000 45 -19.1736 2.00000 46 -19.1691 2.00000 47 -19.1189 2.00000 48 -19.0948 2.00000 49 -19.0915 2.00000 50 -19.0525 2.00000 51 -18.9778 2.00000 52 -18.9403 2.00000 53 -18.9381 2.00000 54 -18.9291 2.00000 55 -18.8892 2.00000 56 -18.8753 2.00000 57 -18.8724 2.00000 58 -18.8688 2.00000 59 -18.8333 2.00000 60 -18.8135 2.00000 61 -18.7771 2.00000 62 -18.7534 2.00000 63 -13.4150 2.00000 64 -13.4135 2.00000 65 -12.8438 2.00000 66 -12.8373 2.00000 67 -12.7918 2.00000 68 -12.7882 2.00000 69 -12.7048 2.00000 70 -12.7020 2.00000 71 -11.4768 2.00000 72 -11.4767 2.00000 73 -11.4694 2.00000 74 -11.4670 2.00000 75 -11.4374 2.00000 76 -11.4374 2.00000 77 -11.1876 2.00000 78 -11.1831 2.00000 79 -11.1634 2.00000 80 -11.1583 2.00000 81 -11.1552 2.00000 82 -11.1525 2.00000 83 -11.1301 2.00000 84 -11.1242 2.00000 85 -11.0997 2.00000 86 -11.0951 2.00000 87 -11.0680 2.00000 88 -11.0643 2.00000 89 -11.0464 2.00000 90 -11.0411 2.00000 91 -11.0392 2.00000 92 -11.0388 2.00000 93 -11.0281 2.00000 94 -11.0258 2.00000 95 -9.4745 2.00000 96 -9.2983 2.00000 97 -9.2717 2.00000 98 -9.0947 2.00000 99 -9.0744 2.00000 100 -8.8314 2.00000 101 -8.8243 2.00000 102 -8.6741 2.00000 103 -8.0417 2.00000 104 -7.8764 2.00000 105 -7.8450 2.00000 106 -7.7034 2.00000 107 -7.7016 2.00000 108 -7.6668 2.00000 109 -7.6261 2.00000 110 -7.5935 2.00000 111 -7.5834 2.00000 112 -7.5008 2.00000 113 -7.4813 2.00000 114 -7.4413 2.00000 115 -7.4249 2.00000 116 -7.4212 2.00000 117 -7.3910 2.00000 118 -7.3367 2.00000 119 -7.3106 2.00000 120 -7.2827 2.00000 121 -7.2696 2.00000 122 -7.2022 2.00000 123 -7.1828 2.00000 124 -7.0648 2.00000 125 -7.0219 2.00000 126 -6.9765 2.00000 127 -6.9686 2.00000 128 -6.8618 2.00000 129 -6.7887 2.00000 130 -6.7542 2.00000 131 -6.6527 2.00000 132 -6.6524 2.00000 133 -6.6352 2.00000 134 -6.5948 2.00000 135 -6.5682 2.00000 136 -6.5177 2.00000 137 -6.3819 2.00000 138 -6.3695 2.00000 139 -6.3542 2.00000 140 -6.2424 2.00000 141 -6.2218 2.00000 142 -6.2095 2.00000 143 -6.0938 2.00000 144 -6.0835 2.00000 145 -5.9486 2.00000 146 -5.9471 2.00000 147 -5.7569 2.00000 148 -5.7137 2.00000 149 -5.3382 2.00000 150 -5.3014 2.00000 151 -5.1505 2.00000 152 -5.1222 2.00000 153 -4.9371 2.00000 154 -4.8673 2.00000 155 -4.8599 2.00000 156 -4.8372 2.00000 157 -4.7829 2.00000 158 -4.6678 2.00000 159 -4.5911 2.00000 160 -4.5762 2.00000 161 -4.5595 2.00000 162 -4.4855 2.00000 163 -4.4415 2.00000 164 -4.4046 2.00000 165 -4.3364 2.00000 166 -4.2995 2.00000 167 -4.1422 2.00000 168 -4.1301 2.00000 169 -3.8158 2.00000 170 -3.7553 2.00000 171 -3.7405 2.00000 172 -3.6961 2.00000 173 -3.6500 2.00000 174 -3.6062 2.00000 175 -3.5371 2.00000 176 -3.5035 2.00000 177 -3.4738 2.00000 178 -3.4602 2.00000 179 -3.4187 2.00000 180 -3.3607 2.00000 181 -3.2802 2.00000 182 -3.2614 2.00000 183 -3.2562 2.00000 184 -3.2455 2.00000 185 -3.2054 2.00000 186 -3.1879 2.00000 187 -3.1778 2.00000 188 -3.1391 2.00000 189 -3.1358 2.00000 190 -3.1067 2.00000 191 -3.0627 2.00000 192 -2.9937 2.00000 193 -2.9766 2.00000 194 -2.9695 2.00000 195 -2.9146 2.00000 196 -2.8632 2.00000 197 -2.8422 2.00000 198 -2.8352 2.00000 199 -2.8276 2.00000 200 -2.7597 2.00000 201 -2.7541 2.00000 202 -2.6880 2.00000 203 -2.5895 2.00000 204 -2.5807 2.00000 205 -2.5628 2.00000 206 -2.5384 2.00000 207 -2.5312 2.00000 208 -2.5057 2.00000 209 -2.4100 2.00000 210 -2.3901 2.00000 211 -2.3279 2.00000 212 -2.2772 2.00000 213 -2.2755 2.00000 214 -2.2437 2.00000 215 -2.2137 2.00000 216 -2.2051 2.00000 217 -2.1474 2.00000 218 -2.1356 2.00000 219 -2.0735 2.00000 220 -2.0045 2.00000 221 -1.9848 2.00000 222 -1.9579 2.00000 223 -1.9165 2.00000 224 -1.7758 2.00000 225 -1.7738 2.00000 226 -1.7732 2.00000 227 -1.7346 2.00000 228 -1.6988 2.00000 229 -1.5796 2.00000 230 -1.5703 2.00000 231 -1.5358 2.00000 232 -1.5336 2.00000 233 -1.4930 2.00000 234 -1.4862 2.00000 235 -1.4055 2.00000 236 -1.3812 2.00000 237 -1.3214 2.00000 238 -1.2705 2.00000 239 -1.2449 2.00000 240 -1.2093 2.00000 241 -1.2090 2.00000 242 -1.1826 2.00000 243 -1.1783 2.00000 244 -1.1684 2.00000 245 -1.1392 2.00000 246 -1.0888 2.00000 247 -1.0807 2.00000 248 -1.0523 2.00000 249 -1.0403 2.00000 250 -1.0388 2.00000 251 -1.0355 2.00000 252 -0.9651 2.00000 253 -0.9631 2.00000 254 -0.9581 2.00000 255 -0.9433 2.00000 256 -0.9146 2.00000 257 -0.9011 2.00000 258 -0.8791 2.00000 259 -0.8751 2.00000 260 -0.8669 2.00000 261 -0.8474 2.00000 262 -0.8425 2.00000 263 -0.8266 2.00000 264 -0.8228 2.00000 265 -0.8013 2.00000 266 -0.7909 2.00000 267 -0.7410 2.00000 268 -0.7322 2.00000 269 -0.7118 2.00000 270 -0.7049 2.00000 271 -0.6572 2.00000 272 -0.6427 2.00000 273 -0.6411 2.00000 274 -0.6299 2.00000 275 -0.5678 2.00000 276 -0.5522 2.00000 277 -0.5484 2.00000 278 -0.5431 2.00000 279 -0.3611 2.00000 280 -0.3472 2.00000 281 4.6670 0.00000 282 5.7966 0.00000 283 6.0167 0.00000 284 6.3104 0.00000 285 6.4234 0.00000 286 6.6036 0.00000 287 6.6498 0.00000 288 6.7218 0.00000 289 6.8714 0.00000 290 6.9434 0.00000 291 7.0743 0.00000 292 7.1255 0.00000 293 7.1511 0.00000 294 7.2226 0.00000 295 7.3132 0.00000 296 7.3290 0.00000 297 7.3759 0.00000 298 7.4513 0.00000 299 7.5977 0.00000 300 7.6647 0.00000 301 7.6842 0.00000 302 7.7012 0.00000 303 7.7726 0.00000 304 7.7769 0.00000 305 7.7876 0.00000 306 7.8154 0.00000 307 7.8443 0.00000 308 7.9236 0.00000 309 7.9330 0.00000 310 8.0055 0.00000 311 8.0211 0.00000 312 8.0470 0.00000 313 8.0731 0.00000 314 8.1075 0.00000 315 8.1563 0.00000 316 8.1646 0.00000 317 8.1744 0.00000 318 8.1882 0.00000 319 8.2089 0.00000 320 8.2771 0.00000 321 8.2805 0.00000 322 8.2885 0.00000 323 8.3389 0.00000 324 8.4356 0.00000 325 8.4380 0.00000 326 8.4392 0.00000 327 8.4949 0.00000 328 8.5008 0.00000 329 8.5346 0.00000 330 8.6153 0.00000 331 8.6740 0.00000 332 8.6835 0.00000 333 8.6967 0.00000 334 8.7051 0.00000 335 8.7252 0.00000 336 8.7817 0.00000 337 8.7977 0.00000 338 8.8127 0.00000 339 8.9301 0.00000 340 8.9323 0.00000 341 8.9430 0.00000 342 8.9746 0.00000 343 9.0128 0.00000 344 9.0200 0.00000 345 9.0309 0.00000 346 9.0524 0.00000 347 9.1324 0.00000 348 9.1696 0.00000 349 9.1906 0.00000 350 9.2216 0.00000 351 9.2447 0.00000 352 9.2478 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9625 2.00000 2 -27.9625 2.00000 3 -27.6511 2.00000 4 -27.6511 2.00000 5 -27.5484 2.00000 6 -27.5484 2.00000 7 -27.5420 2.00000 8 -27.5420 2.00000 9 -23.4659 2.00000 10 -23.4580 2.00000 11 -23.3997 2.00000 12 -23.3949 2.00000 13 -23.1352 2.00000 14 -23.1286 2.00000 15 -23.0737 2.00000 16 -23.0700 2.00000 17 -19.9758 2.00000 18 -19.9385 2.00000 19 -19.9224 2.00000 20 -19.8820 2.00000 21 -19.7656 2.00000 22 -19.7436 2.00000 23 -19.7345 2.00000 24 -19.7305 2.00000 25 -19.6831 2.00000 26 -19.6562 2.00000 27 -19.6389 2.00000 28 -19.6377 2.00000 29 -19.5598 2.00000 30 -19.5502 2.00000 31 -19.5439 2.00000 32 -19.5380 2.00000 33 -19.5307 2.00000 34 -19.5242 2.00000 35 -19.4822 2.00000 36 -19.4817 2.00000 37 -19.3036 2.00000 38 -19.2739 2.00000 39 -19.2283 2.00000 40 -19.2186 2.00000 41 -19.2104 2.00000 42 -19.1957 2.00000 43 -19.1871 2.00000 44 -19.1757 2.00000 45 -19.1717 2.00000 46 -19.1691 2.00000 47 -19.1131 2.00000 48 -19.1000 2.00000 49 -19.0836 2.00000 50 -19.0584 2.00000 51 -18.9773 2.00000 52 -18.9403 2.00000 53 -18.9389 2.00000 54 -18.9293 2.00000 55 -18.8898 2.00000 56 -18.8745 2.00000 57 -18.8715 2.00000 58 -18.8692 2.00000 59 -18.8334 2.00000 60 -18.8135 2.00000 61 -18.7772 2.00000 62 -18.7536 2.00000 63 -13.4143 2.00000 64 -13.4142 2.00000 65 -12.8410 2.00000 66 -12.8403 2.00000 67 -12.7902 2.00000 68 -12.7898 2.00000 69 -12.7034 2.00000 70 -12.7029 2.00000 71 -11.4770 2.00000 72 -11.4767 2.00000 73 -11.4686 2.00000 74 -11.4677 2.00000 75 -11.4375 2.00000 76 -11.4373 2.00000 77 -11.1857 2.00000 78 -11.1855 2.00000 79 -11.1631 2.00000 80 -11.1629 2.00000 81 -11.1514 2.00000 82 -11.1512 2.00000 83 -11.1281 2.00000 84 -11.1279 2.00000 85 -11.0970 2.00000 86 -11.0970 2.00000 87 -11.0661 2.00000 88 -11.0661 2.00000 89 -11.0443 2.00000 90 -11.0439 2.00000 91 -11.0392 2.00000 92 -11.0390 2.00000 93 -11.0268 2.00000 94 -11.0268 2.00000 95 -9.4648 2.00000 96 -9.3233 2.00000 97 -9.2572 2.00000 98 -9.1279 2.00000 99 -9.0150 2.00000 100 -8.8847 2.00000 101 -8.7936 2.00000 102 -8.6787 2.00000 103 -8.0290 2.00000 104 -7.9042 2.00000 105 -7.8466 2.00000 106 -7.7022 2.00000 107 -7.6827 2.00000 108 -7.6630 2.00000 109 -7.6195 2.00000 110 -7.6180 2.00000 111 -7.5494 2.00000 112 -7.5412 2.00000 113 -7.4555 2.00000 114 -7.4263 2.00000 115 -7.4162 2.00000 116 -7.4102 2.00000 117 -7.3814 2.00000 118 -7.3740 2.00000 119 -7.3013 2.00000 120 -7.2924 2.00000 121 -7.2555 2.00000 122 -7.2143 2.00000 123 -7.1597 2.00000 124 -7.0823 2.00000 125 -7.0118 2.00000 126 -7.0053 2.00000 127 -6.9725 2.00000 128 -6.9332 2.00000 129 -6.7403 2.00000 130 -6.7246 2.00000 131 -6.6893 2.00000 132 -6.6504 2.00000 133 -6.6068 2.00000 134 -6.5809 2.00000 135 -6.5538 2.00000 136 -6.5167 2.00000 137 -6.4244 2.00000 138 -6.3641 2.00000 139 -6.3440 2.00000 140 -6.2418 2.00000 141 -6.2284 2.00000 142 -6.2092 2.00000 143 -6.0884 2.00000 144 -6.0862 2.00000 145 -5.9556 2.00000 146 -5.9382 2.00000 147 -5.7469 2.00000 148 -5.7238 2.00000 149 -5.3272 2.00000 150 -5.3087 2.00000 151 -5.1723 2.00000 152 -5.1180 2.00000 153 -4.9088 2.00000 154 -4.8925 2.00000 155 -4.8560 2.00000 156 -4.7982 2.00000 157 -4.7620 2.00000 158 -4.7196 2.00000 159 -4.5841 2.00000 160 -4.5733 2.00000 161 -4.5273 2.00000 162 -4.5092 2.00000 163 -4.4314 2.00000 164 -4.4197 2.00000 165 -4.3264 2.00000 166 -4.3246 2.00000 167 -4.1509 2.00000 168 -4.1256 2.00000 169 -3.8260 2.00000 170 -3.7702 2.00000 171 -3.7185 2.00000 172 -3.6944 2.00000 173 -3.6408 2.00000 174 -3.6075 2.00000 175 -3.5617 2.00000 176 -3.5226 2.00000 177 -3.4697 2.00000 178 -3.4565 2.00000 179 -3.4040 2.00000 180 -3.3874 2.00000 181 -3.2689 2.00000 182 -3.2622 2.00000 183 -3.2368 2.00000 184 -3.2343 2.00000 185 -3.1873 2.00000 186 -3.1770 2.00000 187 -3.1719 2.00000 188 -3.1675 2.00000 189 -3.1319 2.00000 190 -3.1076 2.00000 191 -3.0659 2.00000 192 -2.9832 2.00000 193 -2.9776 2.00000 194 -2.9489 2.00000 195 -2.9261 2.00000 196 -2.9002 2.00000 197 -2.8777 2.00000 198 -2.8369 2.00000 199 -2.8057 2.00000 200 -2.7451 2.00000 201 -2.7130 2.00000 202 -2.7032 2.00000 203 -2.5860 2.00000 204 -2.5711 2.00000 205 -2.5568 2.00000 206 -2.5462 2.00000 207 -2.5256 2.00000 208 -2.5107 2.00000 209 -2.4207 2.00000 210 -2.3869 2.00000 211 -2.3104 2.00000 212 -2.3094 2.00000 213 -2.2460 2.00000 214 -2.2415 2.00000 215 -2.2108 2.00000 216 -2.1968 2.00000 217 -2.1576 2.00000 218 -2.1242 2.00000 219 -2.1238 2.00000 220 -1.9998 2.00000 221 -1.9869 2.00000 222 -1.9502 2.00000 223 -1.9026 2.00000 224 -1.7828 2.00000 225 -1.7817 2.00000 226 -1.7737 2.00000 227 -1.7252 2.00000 228 -1.7152 2.00000 229 -1.5742 2.00000 230 -1.5727 2.00000 231 -1.5279 2.00000 232 -1.5213 2.00000 233 -1.5079 2.00000 234 -1.4556 2.00000 235 -1.4026 2.00000 236 -1.3971 2.00000 237 -1.3247 2.00000 238 -1.2653 2.00000 239 -1.2601 2.00000 240 -1.2054 2.00000 241 -1.2042 2.00000 242 -1.1847 2.00000 243 -1.1712 2.00000 244 -1.1571 2.00000 245 -1.1297 2.00000 246 -1.1100 2.00000 247 -1.0966 2.00000 248 -1.0736 2.00000 249 -1.0353 2.00000 250 -1.0150 2.00000 251 -1.0074 2.00000 252 -0.9984 2.00000 253 -0.9818 2.00000 254 -0.9622 2.00000 255 -0.9287 2.00000 256 -0.9247 2.00000 257 -0.9082 2.00000 258 -0.8941 2.00000 259 -0.8764 2.00000 260 -0.8551 2.00000 261 -0.8500 2.00000 262 -0.8280 2.00000 263 -0.8115 2.00000 264 -0.7861 2.00000 265 -0.7844 2.00000 266 -0.7707 2.00000 267 -0.7692 2.00000 268 -0.7528 2.00000 269 -0.7185 2.00000 270 -0.7141 2.00000 271 -0.6807 2.00000 272 -0.6488 2.00000 273 -0.6472 2.00000 274 -0.6199 2.00000 275 -0.5726 2.00000 276 -0.5613 2.00000 277 -0.5564 2.00000 278 -0.4960 2.00000 279 -0.3690 2.00000 280 -0.3588 2.00000 281 5.0260 0.00000 282 5.1819 0.00000 283 6.1134 0.00000 284 6.2069 0.00000 285 6.4419 0.00000 286 6.6339 0.00000 287 6.6549 0.00000 288 6.7721 0.00000 289 6.9255 0.00000 290 7.0267 0.00000 291 7.1188 0.00000 292 7.2089 0.00000 293 7.2773 0.00000 294 7.3090 0.00000 295 7.3230 0.00000 296 7.3635 0.00000 297 7.3965 0.00000 298 7.5158 0.00000 299 7.5689 0.00000 300 7.5706 0.00000 301 7.6444 0.00000 302 7.6485 0.00000 303 7.7214 0.00000 304 7.7637 0.00000 305 7.7941 0.00000 306 7.7975 0.00000 307 7.8884 0.00000 308 7.9218 0.00000 309 7.9270 0.00000 310 7.9550 0.00000 311 7.9701 0.00000 312 8.0127 0.00000 313 8.0591 0.00000 314 8.0625 0.00000 315 8.0862 0.00000 316 8.1152 0.00000 317 8.1590 0.00000 318 8.2091 0.00000 319 8.2239 0.00000 320 8.2565 0.00000 321 8.3255 0.00000 322 8.3383 0.00000 323 8.3665 0.00000 324 8.4143 0.00000 325 8.4430 0.00000 326 8.4719 0.00000 327 8.4995 0.00000 328 8.5068 0.00000 329 8.5444 0.00000 330 8.5469 0.00000 331 8.5676 0.00000 332 8.6566 0.00000 333 8.6600 0.00000 334 8.7132 0.00000 335 8.7375 0.00000 336 8.7997 0.00000 337 8.8001 0.00000 338 8.8607 0.00000 339 8.8635 0.00000 340 8.9399 0.00000 341 8.9514 0.00000 342 8.9975 0.00000 343 8.9993 0.00000 344 9.0323 0.00000 345 9.0344 0.00000 346 9.0455 0.00000 347 9.1451 0.00000 348 9.1779 0.00000 349 9.2009 0.00000 350 9.2186 0.00000 351 9.2322 0.00000 352 9.2563 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9625 2.00000 2 -27.9625 2.00000 3 -27.6512 2.00000 4 -27.6511 2.00000 5 -27.5484 2.00000 6 -27.5484 2.00000 7 -27.5420 2.00000 8 -27.5419 2.00000 9 -23.4651 2.00000 10 -23.4588 2.00000 11 -23.4007 2.00000 12 -23.3940 2.00000 13 -23.1358 2.00000 14 -23.1280 2.00000 15 -23.0732 2.00000 16 -23.0706 2.00000 17 -19.9764 2.00000 18 -19.9379 2.00000 19 -19.9226 2.00000 20 -19.8815 2.00000 21 -19.7619 2.00000 22 -19.7441 2.00000 23 -19.7355 2.00000 24 -19.7335 2.00000 25 -19.6836 2.00000 26 -19.6547 2.00000 27 -19.6409 2.00000 28 -19.6382 2.00000 29 -19.5602 2.00000 30 -19.5492 2.00000 31 -19.5457 2.00000 32 -19.5328 2.00000 33 -19.5296 2.00000 34 -19.5287 2.00000 35 -19.4818 2.00000 36 -19.4818 2.00000 37 -19.3000 2.00000 38 -19.2761 2.00000 39 -19.2337 2.00000 40 -19.2146 2.00000 41 -19.2140 2.00000 42 -19.1968 2.00000 43 -19.1885 2.00000 44 -19.1717 2.00000 45 -19.1711 2.00000 46 -19.1708 2.00000 47 -19.1038 2.00000 48 -19.1037 2.00000 49 -19.0790 2.00000 50 -19.0659 2.00000 51 -18.9779 2.00000 52 -18.9395 2.00000 53 -18.9391 2.00000 54 -18.9301 2.00000 55 -18.8903 2.00000 56 -18.8734 2.00000 57 -18.8709 2.00000 58 -18.8697 2.00000 59 -18.8334 2.00000 60 -18.8134 2.00000 61 -18.7774 2.00000 62 -18.7537 2.00000 63 -13.4150 2.00000 64 -13.4135 2.00000 65 -12.8436 2.00000 66 -12.8378 2.00000 67 -12.7912 2.00000 68 -12.7885 2.00000 69 -12.7051 2.00000 70 -12.7014 2.00000 71 -11.4774 2.00000 72 -11.4764 2.00000 73 -11.4685 2.00000 74 -11.4678 2.00000 75 -11.4375 2.00000 76 -11.4373 2.00000 77 -11.1874 2.00000 78 -11.1833 2.00000 79 -11.1630 2.00000 80 -11.1592 2.00000 81 -11.1560 2.00000 82 -11.1520 2.00000 83 -11.1308 2.00000 84 -11.1236 2.00000 85 -11.0993 2.00000 86 -11.0962 2.00000 87 -11.0683 2.00000 88 -11.0639 2.00000 89 -11.0468 2.00000 90 -11.0405 2.00000 91 -11.0396 2.00000 92 -11.0388 2.00000 93 -11.0280 2.00000 94 -11.0259 2.00000 95 -9.4747 2.00000 96 -9.2918 2.00000 97 -9.2619 2.00000 98 -9.1112 2.00000 99 -9.0467 2.00000 100 -8.8694 2.00000 101 -8.8595 2.00000 102 -8.6233 2.00000 103 -8.0335 2.00000 104 -7.8914 2.00000 105 -7.8525 2.00000 106 -7.7163 2.00000 107 -7.6969 2.00000 108 -7.6598 2.00000 109 -7.6248 2.00000 110 -7.6070 2.00000 111 -7.5917 2.00000 112 -7.4613 2.00000 113 -7.4577 2.00000 114 -7.4352 2.00000 115 -7.4326 2.00000 116 -7.4108 2.00000 117 -7.3775 2.00000 118 -7.3451 2.00000 119 -7.2944 2.00000 120 -7.2794 2.00000 121 -7.2554 2.00000 122 -7.2515 2.00000 123 -7.2000 2.00000 124 -7.0834 2.00000 125 -7.0139 2.00000 126 -6.9748 2.00000 127 -6.9730 2.00000 128 -6.8873 2.00000 129 -6.8169 2.00000 130 -6.7624 2.00000 131 -6.6449 2.00000 132 -6.6306 2.00000 133 -6.6095 2.00000 134 -6.5702 2.00000 135 -6.5393 2.00000 136 -6.5298 2.00000 137 -6.4281 2.00000 138 -6.3627 2.00000 139 -6.3604 2.00000 140 -6.2364 2.00000 141 -6.2265 2.00000 142 -6.2024 2.00000 143 -6.0980 2.00000 144 -6.0800 2.00000 145 -5.9659 2.00000 146 -5.9252 2.00000 147 -5.7374 2.00000 148 -5.7343 2.00000 149 -5.3567 2.00000 150 -5.2593 2.00000 151 -5.1942 2.00000 152 -5.1145 2.00000 153 -4.9317 2.00000 154 -4.9008 2.00000 155 -4.8096 2.00000 156 -4.8042 2.00000 157 -4.7734 2.00000 158 -4.6767 2.00000 159 -4.6391 2.00000 160 -4.5628 2.00000 161 -4.5073 2.00000 162 -4.5003 2.00000 163 -4.4954 2.00000 164 -4.3681 2.00000 165 -4.3397 2.00000 166 -4.3321 2.00000 167 -4.1566 2.00000 168 -4.1204 2.00000 169 -3.8411 2.00000 170 -3.7448 2.00000 171 -3.7412 2.00000 172 -3.6898 2.00000 173 -3.6377 2.00000 174 -3.6299 2.00000 175 -3.5225 2.00000 176 -3.5085 2.00000 177 -3.5020 2.00000 178 -3.4170 2.00000 179 -3.4146 2.00000 180 -3.4077 2.00000 181 -3.2964 2.00000 182 -3.2718 2.00000 183 -3.2358 2.00000 184 -3.2277 2.00000 185 -3.1989 2.00000 186 -3.1755 2.00000 187 -3.1627 2.00000 188 -3.1556 2.00000 189 -3.1072 2.00000 190 -3.1045 2.00000 191 -3.0729 2.00000 192 -3.0082 2.00000 193 -2.9928 2.00000 194 -2.9370 2.00000 195 -2.9143 2.00000 196 -2.8873 2.00000 197 -2.8712 2.00000 198 -2.8238 2.00000 199 -2.7918 2.00000 200 -2.7433 2.00000 201 -2.7308 2.00000 202 -2.6816 2.00000 203 -2.5850 2.00000 204 -2.5817 2.00000 205 -2.5620 2.00000 206 -2.5521 2.00000 207 -2.5398 2.00000 208 -2.4935 2.00000 209 -2.4316 2.00000 210 -2.3862 2.00000 211 -2.3335 2.00000 212 -2.2765 2.00000 213 -2.2511 2.00000 214 -2.2401 2.00000 215 -2.2023 2.00000 216 -2.2004 2.00000 217 -2.1867 2.00000 218 -2.1204 2.00000 219 -2.0622 2.00000 220 -2.0165 2.00000 221 -1.9812 2.00000 222 -1.9602 2.00000 223 -1.9199 2.00000 224 -1.7945 2.00000 225 -1.7718 2.00000 226 -1.7702 2.00000 227 -1.7637 2.00000 228 -1.7014 2.00000 229 -1.5789 2.00000 230 -1.5586 2.00000 231 -1.5267 2.00000 232 -1.5169 2.00000 233 -1.5102 2.00000 234 -1.4509 2.00000 235 -1.4008 2.00000 236 -1.3915 2.00000 237 -1.3343 2.00000 238 -1.2585 2.00000 239 -1.2569 2.00000 240 -1.2390 2.00000 241 -1.2164 2.00000 242 -1.1846 2.00000 243 -1.1663 2.00000 244 -1.1646 2.00000 245 -1.1190 2.00000 246 -1.1094 2.00000 247 -1.0674 2.00000 248 -1.0604 2.00000 249 -1.0531 2.00000 250 -1.0373 2.00000 251 -1.0045 2.00000 252 -0.9931 2.00000 253 -0.9708 2.00000 254 -0.9457 2.00000 255 -0.9431 2.00000 256 -0.9121 2.00000 257 -0.9008 2.00000 258 -0.8847 2.00000 259 -0.8774 2.00000 260 -0.8765 2.00000 261 -0.8614 2.00000 262 -0.8467 2.00000 263 -0.8281 2.00000 264 -0.7963 2.00000 265 -0.7788 2.00000 266 -0.7739 2.00000 267 -0.7605 2.00000 268 -0.7246 2.00000 269 -0.7120 2.00000 270 -0.6950 2.00000 271 -0.6797 2.00000 272 -0.6676 2.00000 273 -0.6511 2.00000 274 -0.6190 2.00000 275 -0.5848 2.00000 276 -0.5608 2.00000 277 -0.5583 2.00000 278 -0.4973 2.00000 279 -0.3649 2.00000 280 -0.3525 2.00000 281 5.2138 0.00000 282 5.4077 0.00000 283 5.4453 0.00000 284 5.9934 0.00000 285 6.5754 0.00000 286 6.6570 0.00000 287 6.8777 0.00000 288 6.9395 0.00000 289 6.9820 0.00000 290 7.0954 0.00000 291 7.1308 0.00000 292 7.1506 0.00000 293 7.2890 0.00000 294 7.3633 0.00000 295 7.3697 0.00000 296 7.3873 0.00000 297 7.4003 0.00000 298 7.4438 0.00000 299 7.4532 0.00000 300 7.5476 0.00000 301 7.6001 0.00000 302 7.7386 0.00000 303 7.7566 0.00000 304 7.7805 0.00000 305 7.8128 0.00000 306 7.8461 0.00000 307 7.8672 0.00000 308 7.9053 0.00000 309 7.9067 0.00000 310 7.9579 0.00000 311 7.9950 0.00000 312 8.0069 0.00000 313 8.0379 0.00000 314 8.0584 0.00000 315 8.0873 0.00000 316 8.0906 0.00000 317 8.1436 0.00000 318 8.1567 0.00000 319 8.1835 0.00000 320 8.2555 0.00000 321 8.2569 0.00000 322 8.2800 0.00000 323 8.4000 0.00000 324 8.4100 0.00000 325 8.4404 0.00000 326 8.4802 0.00000 327 8.5058 0.00000 328 8.5238 0.00000 329 8.5574 0.00000 330 8.5859 0.00000 331 8.6432 0.00000 332 8.6999 0.00000 333 8.7190 0.00000 334 8.7349 0.00000 335 8.7484 0.00000 336 8.7737 0.00000 337 8.7982 0.00000 338 8.8038 0.00000 339 8.8310 0.00000 340 8.8563 0.00000 341 8.9117 0.00000 342 8.9236 0.00000 343 8.9345 0.00000 344 9.0253 0.00000 345 9.0612 0.00000 346 9.0698 0.00000 347 9.0760 0.00000 348 9.1158 0.00000 349 9.1568 0.00000 350 9.1957 0.00000 351 9.2468 0.00000 352 9.2481 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9625 2.00000 2 -27.9625 2.00000 3 -27.6512 2.00000 4 -27.6511 2.00000 5 -27.5484 2.00000 6 -27.5484 2.00000 7 -27.5421 2.00000 8 -27.5419 2.00000 9 -23.4663 2.00000 10 -23.4568 2.00000 11 -23.3987 2.00000 12 -23.3956 2.00000 13 -23.1350 2.00000 14 -23.1294 2.00000 15 -23.0744 2.00000 16 -23.0695 2.00000 17 -19.9846 2.00000 18 -19.9500 2.00000 19 -19.9153 2.00000 20 -19.8693 2.00000 21 -19.7614 2.00000 22 -19.7549 2.00000 23 -19.7284 2.00000 24 -19.7264 2.00000 25 -19.6767 2.00000 26 -19.6627 2.00000 27 -19.6370 2.00000 28 -19.6348 2.00000 29 -19.5728 2.00000 30 -19.5657 2.00000 31 -19.5357 2.00000 32 -19.5349 2.00000 33 -19.5347 2.00000 34 -19.5035 2.00000 35 -19.4858 2.00000 36 -19.4797 2.00000 37 -19.3016 2.00000 38 -19.2705 2.00000 39 -19.2240 2.00000 40 -19.2228 2.00000 41 -19.2059 2.00000 42 -19.1942 2.00000 43 -19.1859 2.00000 44 -19.1811 2.00000 45 -19.1680 2.00000 46 -19.1630 2.00000 47 -19.1143 2.00000 48 -19.0992 2.00000 49 -19.0956 2.00000 50 -19.0573 2.00000 51 -18.9762 2.00000 52 -18.9431 2.00000 53 -18.9393 2.00000 54 -18.9320 2.00000 55 -18.8894 2.00000 56 -18.8751 2.00000 57 -18.8732 2.00000 58 -18.8726 2.00000 59 -18.8326 2.00000 60 -18.8125 2.00000 61 -18.7770 2.00000 62 -18.7535 2.00000 63 -13.4175 2.00000 64 -13.4170 2.00000 65 -12.8455 2.00000 66 -12.8398 2.00000 67 -12.7818 2.00000 68 -12.7805 2.00000 69 -12.7053 2.00000 70 -12.7007 2.00000 71 -11.4779 2.00000 72 -11.4772 2.00000 73 -11.4694 2.00000 74 -11.4674 2.00000 75 -11.4414 2.00000 76 -11.4408 2.00000 77 -11.1874 2.00000 78 -11.1830 2.00000 79 -11.1638 2.00000 80 -11.1586 2.00000 81 -11.1548 2.00000 82 -11.1524 2.00000 83 -11.1318 2.00000 84 -11.1249 2.00000 85 -11.0995 2.00000 86 -11.0950 2.00000 87 -11.0682 2.00000 88 -11.0638 2.00000 89 -11.0454 2.00000 90 -11.0413 2.00000 91 -11.0404 2.00000 92 -11.0394 2.00000 93 -11.0283 2.00000 94 -11.0252 2.00000 95 -9.4339 2.00000 96 -9.2418 2.00000 97 -9.2281 2.00000 98 -9.1062 2.00000 99 -9.0427 2.00000 100 -8.9025 2.00000 101 -8.8952 2.00000 102 -8.7354 2.00000 103 -8.0020 2.00000 104 -7.9310 2.00000 105 -7.9058 2.00000 106 -7.6966 2.00000 107 -7.6936 2.00000 108 -7.6795 2.00000 109 -7.6223 2.00000 110 -7.5880 2.00000 111 -7.5830 2.00000 112 -7.4955 2.00000 113 -7.4778 2.00000 114 -7.4477 2.00000 115 -7.4282 2.00000 116 -7.4096 2.00000 117 -7.3781 2.00000 118 -7.3345 2.00000 119 -7.3086 2.00000 120 -7.2934 2.00000 121 -7.2615 2.00000 122 -7.1816 2.00000 123 -7.1686 2.00000 124 -7.0918 2.00000 125 -7.0498 2.00000 126 -6.9425 2.00000 127 -6.9078 2.00000 128 -6.8952 2.00000 129 -6.7597 2.00000 130 -6.7240 2.00000 131 -6.6960 2.00000 132 -6.6525 2.00000 133 -6.5859 2.00000 134 -6.5800 2.00000 135 -6.5530 2.00000 136 -6.5128 2.00000 137 -6.3964 2.00000 138 -6.3438 2.00000 139 -6.2981 2.00000 140 -6.2789 2.00000 141 -6.2735 2.00000 142 -6.1609 2.00000 143 -6.1424 2.00000 144 -6.1312 2.00000 145 -5.9554 2.00000 146 -5.9367 2.00000 147 -5.7516 2.00000 148 -5.7106 2.00000 149 -5.3436 2.00000 150 -5.2724 2.00000 151 -5.1255 2.00000 152 -5.1087 2.00000 153 -4.9714 2.00000 154 -4.8827 2.00000 155 -4.8226 2.00000 156 -4.8142 2.00000 157 -4.8055 2.00000 158 -4.6583 2.00000 159 -4.6185 2.00000 160 -4.5808 2.00000 161 -4.5535 2.00000 162 -4.5262 2.00000 163 -4.4559 2.00000 164 -4.3626 2.00000 165 -4.3193 2.00000 166 -4.2859 2.00000 167 -4.2237 2.00000 168 -4.2002 2.00000 169 -3.8132 2.00000 170 -3.7978 2.00000 171 -3.7683 2.00000 172 -3.6490 2.00000 173 -3.6103 2.00000 174 -3.5724 2.00000 175 -3.4939 2.00000 176 -3.4530 2.00000 177 -3.4156 2.00000 178 -3.3619 2.00000 179 -3.3596 2.00000 180 -3.3214 2.00000 181 -3.3150 2.00000 182 -3.2613 2.00000 183 -3.2133 2.00000 184 -3.2077 2.00000 185 -3.1864 2.00000 186 -3.1812 2.00000 187 -3.1535 2.00000 188 -3.1504 2.00000 189 -3.1223 2.00000 190 -3.1078 2.00000 191 -3.0773 2.00000 192 -3.0594 2.00000 193 -3.0325 2.00000 194 -2.9746 2.00000 195 -2.9537 2.00000 196 -2.9157 2.00000 197 -2.9042 2.00000 198 -2.8714 2.00000 199 -2.8129 2.00000 200 -2.7834 2.00000 201 -2.7417 2.00000 202 -2.6689 2.00000 203 -2.6367 2.00000 204 -2.6177 2.00000 205 -2.6159 2.00000 206 -2.6066 2.00000 207 -2.5438 2.00000 208 -2.5301 2.00000 209 -2.4059 2.00000 210 -2.3922 2.00000 211 -2.3204 2.00000 212 -2.2875 2.00000 213 -2.2450 2.00000 214 -2.2358 2.00000 215 -2.1963 2.00000 216 -2.1915 2.00000 217 -2.1425 2.00000 218 -2.0247 2.00000 219 -2.0124 2.00000 220 -2.0011 2.00000 221 -1.9698 2.00000 222 -1.9503 2.00000 223 -1.8884 2.00000 224 -1.8003 2.00000 225 -1.7655 2.00000 226 -1.7591 2.00000 227 -1.7402 2.00000 228 -1.7356 2.00000 229 -1.5520 2.00000 230 -1.5479 2.00000 231 -1.5254 2.00000 232 -1.5211 2.00000 233 -1.5122 2.00000 234 -1.4735 2.00000 235 -1.4279 2.00000 236 -1.4042 2.00000 237 -1.3217 2.00000 238 -1.2925 2.00000 239 -1.2584 2.00000 240 -1.2103 2.00000 241 -1.1919 2.00000 242 -1.1716 2.00000 243 -1.1701 2.00000 244 -1.1652 2.00000 245 -1.1414 2.00000 246 -1.1020 2.00000 247 -1.0750 2.00000 248 -1.0463 2.00000 249 -1.0362 2.00000 250 -1.0353 2.00000 251 -0.9981 2.00000 252 -0.9825 2.00000 253 -0.9616 2.00000 254 -0.9545 2.00000 255 -0.9368 2.00000 256 -0.9141 2.00000 257 -0.9070 2.00000 258 -0.8991 2.00000 259 -0.8862 2.00000 260 -0.8828 2.00000 261 -0.8667 2.00000 262 -0.8581 2.00000 263 -0.8423 2.00000 264 -0.8190 2.00000 265 -0.8017 2.00000 266 -0.7879 2.00000 267 -0.7482 2.00000 268 -0.7471 2.00000 269 -0.7289 2.00000 270 -0.7156 2.00000 271 -0.7087 2.00000 272 -0.6521 2.00000 273 -0.6514 2.00000 274 -0.6373 2.00000 275 -0.5754 2.00000 276 -0.5694 2.00000 277 -0.5460 2.00000 278 -0.5448 2.00000 279 -0.3646 2.00000 280 -0.3390 2.00000 281 5.2489 0.00000 282 5.4615 0.00000 283 6.2352 0.00000 284 6.2453 0.00000 285 6.3548 0.00000 286 6.4518 0.00000 287 6.6023 0.00000 288 6.7920 0.00000 289 6.8087 0.00000 290 6.8820 0.00000 291 7.0350 0.00000 292 7.0751 0.00000 293 7.1209 0.00000 294 7.1554 0.00000 295 7.2846 0.00000 296 7.3338 0.00000 297 7.3343 0.00000 298 7.3403 0.00000 299 7.3793 0.00000 300 7.6192 0.00000 301 7.6229 0.00000 302 7.6279 0.00000 303 7.7268 0.00000 304 7.7843 0.00000 305 7.7850 0.00000 306 7.8343 0.00000 307 7.8771 0.00000 308 7.9472 0.00000 309 7.9599 0.00000 310 8.0471 0.00000 311 8.0515 0.00000 312 8.0660 0.00000 313 8.0744 0.00000 314 8.0921 0.00000 315 8.1287 0.00000 316 8.2020 0.00000 317 8.2344 0.00000 318 8.2457 0.00000 319 8.2605 0.00000 320 8.2944 0.00000 321 8.3431 0.00000 322 8.4091 0.00000 323 8.4127 0.00000 324 8.4348 0.00000 325 8.4858 0.00000 326 8.5133 0.00000 327 8.5407 0.00000 328 8.5795 0.00000 329 8.5815 0.00000 330 8.5867 0.00000 331 8.6043 0.00000 332 8.7624 0.00000 333 8.7649 0.00000 334 8.7813 0.00000 335 8.7912 0.00000 336 8.8009 0.00000 337 8.8358 0.00000 338 8.8774 0.00000 339 8.9057 0.00000 340 8.9136 0.00000 341 8.9218 0.00000 342 8.9521 0.00000 343 8.9848 0.00000 344 8.9863 0.00000 345 9.0799 0.00000 346 9.0978 0.00000 347 9.1086 0.00000 348 9.1200 0.00000 349 9.1277 0.00000 350 9.1280 0.00000 351 9.2346 0.00000 352 9.2860 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9625 2.00000 2 -27.9625 2.00000 3 -27.6511 2.00000 4 -27.6511 2.00000 5 -27.5484 2.00000 6 -27.5484 2.00000 7 -27.5420 2.00000 8 -27.5420 2.00000 9 -23.4656 2.00000 10 -23.4577 2.00000 11 -23.3997 2.00000 12 -23.3947 2.00000 13 -23.1356 2.00000 14 -23.1289 2.00000 15 -23.0739 2.00000 16 -23.0701 2.00000 17 -19.9845 2.00000 18 -19.9503 2.00000 19 -19.9154 2.00000 20 -19.8699 2.00000 21 -19.7580 2.00000 22 -19.7534 2.00000 23 -19.7312 2.00000 24 -19.7290 2.00000 25 -19.6748 2.00000 26 -19.6631 2.00000 27 -19.6382 2.00000 28 -19.6366 2.00000 29 -19.5696 2.00000 30 -19.5678 2.00000 31 -19.5398 2.00000 32 -19.5353 2.00000 33 -19.5290 2.00000 34 -19.5073 2.00000 35 -19.4830 2.00000 36 -19.4803 2.00000 37 -19.2984 2.00000 38 -19.2734 2.00000 39 -19.2284 2.00000 40 -19.2183 2.00000 41 -19.2087 2.00000 42 -19.1951 2.00000 43 -19.1882 2.00000 44 -19.1787 2.00000 45 -19.1677 2.00000 46 -19.1645 2.00000 47 -19.1092 2.00000 48 -19.0997 2.00000 49 -19.0902 2.00000 50 -19.0633 2.00000 51 -18.9777 2.00000 52 -18.9432 2.00000 53 -18.9383 2.00000 54 -18.9323 2.00000 55 -18.8900 2.00000 56 -18.8745 2.00000 57 -18.8740 2.00000 58 -18.8715 2.00000 59 -18.8327 2.00000 60 -18.8126 2.00000 61 -18.7771 2.00000 62 -18.7537 2.00000 63 -13.4174 2.00000 64 -13.4170 2.00000 65 -12.8429 2.00000 66 -12.8426 2.00000 67 -12.7814 2.00000 68 -12.7808 2.00000 69 -12.7029 2.00000 70 -12.7028 2.00000 71 -11.4779 2.00000 72 -11.4775 2.00000 73 -11.4688 2.00000 74 -11.4680 2.00000 75 -11.4413 2.00000 76 -11.4410 2.00000 77 -11.1854 2.00000 78 -11.1854 2.00000 79 -11.1632 2.00000 80 -11.1628 2.00000 81 -11.1515 2.00000 82 -11.1512 2.00000 83 -11.1293 2.00000 84 -11.1291 2.00000 85 -11.0969 2.00000 86 -11.0969 2.00000 87 -11.0660 2.00000 88 -11.0659 2.00000 89 -11.0437 2.00000 90 -11.0434 2.00000 91 -11.0401 2.00000 92 -11.0399 2.00000 93 -11.0267 2.00000 94 -11.0266 2.00000 95 -9.4343 2.00000 96 -9.2409 2.00000 97 -9.2258 2.00000 98 -9.0992 2.00000 99 -9.0454 2.00000 100 -8.9127 2.00000 101 -8.8964 2.00000 102 -8.7309 2.00000 103 -8.0008 2.00000 104 -7.9335 2.00000 105 -7.9035 2.00000 106 -7.7054 2.00000 107 -7.7019 2.00000 108 -7.6561 2.00000 109 -7.6250 2.00000 110 -7.5874 2.00000 111 -7.5639 2.00000 112 -7.5571 2.00000 113 -7.4889 2.00000 114 -7.4283 2.00000 115 -7.4030 2.00000 116 -7.3794 2.00000 117 -7.3742 2.00000 118 -7.3602 2.00000 119 -7.2941 2.00000 120 -7.2851 2.00000 121 -7.2626 2.00000 122 -7.1889 2.00000 123 -7.1817 2.00000 124 -7.0904 2.00000 125 -7.0626 2.00000 126 -6.9352 2.00000 127 -6.8996 2.00000 128 -6.8933 2.00000 129 -6.7607 2.00000 130 -6.7394 2.00000 131 -6.6986 2.00000 132 -6.6787 2.00000 133 -6.5783 2.00000 134 -6.5558 2.00000 135 -6.5436 2.00000 136 -6.5436 2.00000 137 -6.3790 2.00000 138 -6.3072 2.00000 139 -6.3039 2.00000 140 -6.3034 2.00000 141 -6.2694 2.00000 142 -6.1536 2.00000 143 -6.1473 2.00000 144 -6.1425 2.00000 145 -5.9507 2.00000 146 -5.9400 2.00000 147 -5.7394 2.00000 148 -5.7235 2.00000 149 -5.3193 2.00000 150 -5.2831 2.00000 151 -5.1357 2.00000 152 -5.1231 2.00000 153 -4.9273 2.00000 154 -4.9224 2.00000 155 -4.8403 2.00000 156 -4.8056 2.00000 157 -4.7460 2.00000 158 -4.7216 2.00000 159 -4.5839 2.00000 160 -4.5651 2.00000 161 -4.5645 2.00000 162 -4.5375 2.00000 163 -4.4231 2.00000 164 -4.4132 2.00000 165 -4.3178 2.00000 166 -4.2926 2.00000 167 -4.2285 2.00000 168 -4.1955 2.00000 169 -3.8198 2.00000 170 -3.8012 2.00000 171 -3.7590 2.00000 172 -3.6330 2.00000 173 -3.6004 2.00000 174 -3.5951 2.00000 175 -3.5073 2.00000 176 -3.4383 2.00000 177 -3.3924 2.00000 178 -3.3533 2.00000 179 -3.3521 2.00000 180 -3.3515 2.00000 181 -3.3279 2.00000 182 -3.2467 2.00000 183 -3.2268 2.00000 184 -3.2194 2.00000 185 -3.1926 2.00000 186 -3.1762 2.00000 187 -3.1632 2.00000 188 -3.1324 2.00000 189 -3.1160 2.00000 190 -3.0992 2.00000 191 -3.0758 2.00000 192 -3.0465 2.00000 193 -3.0441 2.00000 194 -2.9498 2.00000 195 -2.9472 2.00000 196 -2.9293 2.00000 197 -2.8868 2.00000 198 -2.8605 2.00000 199 -2.7935 2.00000 200 -2.7871 2.00000 201 -2.7426 2.00000 202 -2.7344 2.00000 203 -2.6387 2.00000 204 -2.6356 2.00000 205 -2.6089 2.00000 206 -2.5842 2.00000 207 -2.5470 2.00000 208 -2.5402 2.00000 209 -2.3989 2.00000 210 -2.3683 2.00000 211 -2.3118 2.00000 212 -2.2874 2.00000 213 -2.2545 2.00000 214 -2.2464 2.00000 215 -2.1871 2.00000 216 -2.1736 2.00000 217 -2.1652 2.00000 218 -2.0404 2.00000 219 -2.0346 2.00000 220 -1.9727 2.00000 221 -1.9709 2.00000 222 -1.9472 2.00000 223 -1.8962 2.00000 224 -1.7972 2.00000 225 -1.7735 2.00000 226 -1.7634 2.00000 227 -1.7501 2.00000 228 -1.7405 2.00000 229 -1.5552 2.00000 230 -1.5408 2.00000 231 -1.5297 2.00000 232 -1.5182 2.00000 233 -1.4877 2.00000 234 -1.4723 2.00000 235 -1.4328 2.00000 236 -1.3944 2.00000 237 -1.3270 2.00000 238 -1.3036 2.00000 239 -1.2552 2.00000 240 -1.2083 2.00000 241 -1.1838 2.00000 242 -1.1822 2.00000 243 -1.1691 2.00000 244 -1.1661 2.00000 245 -1.1222 2.00000 246 -1.1190 2.00000 247 -1.0797 2.00000 248 -1.0394 2.00000 249 -1.0394 2.00000 250 -1.0159 2.00000 251 -1.0022 2.00000 252 -0.9932 2.00000 253 -0.9798 2.00000 254 -0.9723 2.00000 255 -0.9508 2.00000 256 -0.9229 2.00000 257 -0.8957 2.00000 258 -0.8859 2.00000 259 -0.8830 2.00000 260 -0.8689 2.00000 261 -0.8589 2.00000 262 -0.8328 2.00000 263 -0.8144 2.00000 264 -0.8109 2.00000 265 -0.7984 2.00000 266 -0.7840 2.00000 267 -0.7790 2.00000 268 -0.7689 2.00000 269 -0.7188 2.00000 270 -0.7145 2.00000 271 -0.7000 2.00000 272 -0.6805 2.00000 273 -0.6462 2.00000 274 -0.6404 2.00000 275 -0.6062 2.00000 276 -0.5714 2.00000 277 -0.5598 2.00000 278 -0.4912 2.00000 279 -0.3647 2.00000 280 -0.3566 2.00000 281 5.4207 0.00000 282 5.6916 0.00000 283 5.8113 0.00000 284 5.8877 0.00000 285 6.4147 0.00000 286 6.4870 0.00000 287 6.6304 0.00000 288 6.7688 0.00000 289 6.7717 0.00000 290 6.9175 0.00000 291 7.0946 0.00000 292 7.1027 0.00000 293 7.1916 0.00000 294 7.2773 0.00000 295 7.3187 0.00000 296 7.3597 0.00000 297 7.3763 0.00000 298 7.4664 0.00000 299 7.5277 0.00000 300 7.5285 0.00000 301 7.5998 0.00000 302 7.6422 0.00000 303 7.6566 0.00000 304 7.7929 0.00000 305 7.8350 0.00000 306 7.8365 0.00000 307 7.9049 0.00000 308 7.9201 0.00000 309 7.9270 0.00000 310 7.9667 0.00000 311 8.0413 0.00000 312 8.0490 0.00000 313 8.0719 0.00000 314 8.1143 0.00000 315 8.1359 0.00000 316 8.1823 0.00000 317 8.2169 0.00000 318 8.2220 0.00000 319 8.2553 0.00000 320 8.2660 0.00000 321 8.3758 0.00000 322 8.3908 0.00000 323 8.4094 0.00000 324 8.4350 0.00000 325 8.4851 0.00000 326 8.4860 0.00000 327 8.5122 0.00000 328 8.5340 0.00000 329 8.5602 0.00000 330 8.5798 0.00000 331 8.6426 0.00000 332 8.6512 0.00000 333 8.6741 0.00000 334 8.7216 0.00000 335 8.7757 0.00000 336 8.8074 0.00000 337 8.8160 0.00000 338 8.8241 0.00000 339 8.8616 0.00000 340 8.9263 0.00000 341 8.9433 0.00000 342 8.9977 0.00000 343 9.0592 0.00000 344 9.0594 0.00000 345 9.1124 0.00000 346 9.1169 0.00000 347 9.1565 0.00000 348 9.1654 0.00000 349 9.1755 0.00000 350 9.1911 0.00000 351 9.2014 0.00000 352 9.2919 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9625 2.00000 2 -27.9625 2.00000 3 -27.6512 2.00000 4 -27.6511 2.00000 5 -27.5484 2.00000 6 -27.5484 2.00000 7 -27.5421 2.00000 8 -27.5419 2.00000 9 -23.4648 2.00000 10 -23.4585 2.00000 11 -23.4006 2.00000 12 -23.3939 2.00000 13 -23.1361 2.00000 14 -23.1284 2.00000 15 -23.0733 2.00000 16 -23.0707 2.00000 17 -19.9850 2.00000 18 -19.9496 2.00000 19 -19.9158 2.00000 20 -19.8690 2.00000 21 -19.7546 2.00000 22 -19.7541 2.00000 23 -19.7353 2.00000 24 -19.7303 2.00000 25 -19.6710 2.00000 26 -19.6634 2.00000 27 -19.6386 2.00000 28 -19.6381 2.00000 29 -19.5701 2.00000 30 -19.5675 2.00000 31 -19.5425 2.00000 32 -19.5311 2.00000 33 -19.5283 2.00000 34 -19.5112 2.00000 35 -19.4831 2.00000 36 -19.4781 2.00000 37 -19.2947 2.00000 38 -19.2754 2.00000 39 -19.2338 2.00000 40 -19.2139 2.00000 41 -19.2119 2.00000 42 -19.1958 2.00000 43 -19.1897 2.00000 44 -19.1754 2.00000 45 -19.1681 2.00000 46 -19.1664 2.00000 47 -19.1024 2.00000 48 -19.0994 2.00000 49 -19.0874 2.00000 50 -19.0689 2.00000 51 -18.9771 2.00000 52 -18.9432 2.00000 53 -18.9392 2.00000 54 -18.9329 2.00000 55 -18.8908 2.00000 56 -18.8748 2.00000 57 -18.8733 2.00000 58 -18.8706 2.00000 59 -18.8326 2.00000 60 -18.8127 2.00000 61 -18.7772 2.00000 62 -18.7538 2.00000 63 -13.4178 2.00000 64 -13.4166 2.00000 65 -12.8452 2.00000 66 -12.8402 2.00000 67 -12.7825 2.00000 68 -12.7795 2.00000 69 -12.7053 2.00000 70 -12.7004 2.00000 71 -11.4779 2.00000 72 -11.4776 2.00000 73 -11.4702 2.00000 74 -11.4666 2.00000 75 -11.4412 2.00000 76 -11.4410 2.00000 77 -11.1873 2.00000 78 -11.1831 2.00000 79 -11.1635 2.00000 80 -11.1594 2.00000 81 -11.1556 2.00000 82 -11.1520 2.00000 83 -11.1326 2.00000 84 -11.1242 2.00000 85 -11.0991 2.00000 86 -11.0960 2.00000 87 -11.0686 2.00000 88 -11.0633 2.00000 89 -11.0457 2.00000 90 -11.0411 2.00000 91 -11.0409 2.00000 92 -11.0391 2.00000 93 -11.0283 2.00000 94 -11.0251 2.00000 95 -9.4347 2.00000 96 -9.2388 2.00000 97 -9.2233 2.00000 98 -9.0904 2.00000 99 -9.0527 2.00000 100 -8.9143 2.00000 101 -8.9050 2.00000 102 -8.7259 2.00000 103 -8.0030 2.00000 104 -7.9315 2.00000 105 -7.9021 2.00000 106 -7.7179 2.00000 107 -7.6871 2.00000 108 -7.6702 2.00000 109 -7.6230 2.00000 110 -7.6024 2.00000 111 -7.5800 2.00000 112 -7.4938 2.00000 113 -7.4896 2.00000 114 -7.4395 2.00000 115 -7.4260 2.00000 116 -7.3903 2.00000 117 -7.3709 2.00000 118 -7.3144 2.00000 119 -7.2988 2.00000 120 -7.2765 2.00000 121 -7.2743 2.00000 122 -7.2098 2.00000 123 -7.1822 2.00000 124 -7.1060 2.00000 125 -7.0471 2.00000 126 -6.9256 2.00000 127 -6.8929 2.00000 128 -6.8803 2.00000 129 -6.7780 2.00000 130 -6.7681 2.00000 131 -6.6877 2.00000 132 -6.6376 2.00000 133 -6.6200 2.00000 134 -6.6180 2.00000 135 -6.5257 2.00000 136 -6.5032 2.00000 137 -6.3581 2.00000 138 -6.3075 2.00000 139 -6.3074 2.00000 140 -6.3025 2.00000 141 -6.2683 2.00000 142 -6.1783 2.00000 143 -6.1415 2.00000 144 -6.1297 2.00000 145 -5.9662 2.00000 146 -5.9207 2.00000 147 -5.7387 2.00000 148 -5.7308 2.00000 149 -5.3353 2.00000 150 -5.2255 2.00000 151 -5.1715 2.00000 152 -5.1192 2.00000 153 -4.9464 2.00000 154 -4.9157 2.00000 155 -4.8444 2.00000 156 -4.7970 2.00000 157 -4.7914 2.00000 158 -4.6556 2.00000 159 -4.5987 2.00000 160 -4.5591 2.00000 161 -4.5546 2.00000 162 -4.5445 2.00000 163 -4.4629 2.00000 164 -4.4001 2.00000 165 -4.3129 2.00000 166 -4.3004 2.00000 167 -4.2244 2.00000 168 -4.2014 2.00000 169 -3.8126 2.00000 170 -3.8011 2.00000 171 -3.7729 2.00000 172 -3.6303 2.00000 173 -3.6205 2.00000 174 -3.5686 2.00000 175 -3.4827 2.00000 176 -3.4284 2.00000 177 -3.3839 2.00000 178 -3.3836 2.00000 179 -3.3488 2.00000 180 -3.3426 2.00000 181 -3.3217 2.00000 182 -3.2695 2.00000 183 -3.2354 2.00000 184 -3.2153 2.00000 185 -3.1768 2.00000 186 -3.1666 2.00000 187 -3.1622 2.00000 188 -3.1293 2.00000 189 -3.1062 2.00000 190 -3.0957 2.00000 191 -3.0858 2.00000 192 -3.0431 2.00000 193 -3.0394 2.00000 194 -2.9777 2.00000 195 -2.9597 2.00000 196 -2.9485 2.00000 197 -2.8852 2.00000 198 -2.8328 2.00000 199 -2.8075 2.00000 200 -2.7749 2.00000 201 -2.7351 2.00000 202 -2.7205 2.00000 203 -2.6394 2.00000 204 -2.6348 2.00000 205 -2.6191 2.00000 206 -2.5703 2.00000 207 -2.5435 2.00000 208 -2.5329 2.00000 209 -2.4355 2.00000 210 -2.3540 2.00000 211 -2.3007 2.00000 212 -2.2902 2.00000 213 -2.2624 2.00000 214 -2.2447 2.00000 215 -2.1909 2.00000 216 -2.1662 2.00000 217 -2.1632 2.00000 218 -2.0507 2.00000 219 -2.0074 2.00000 220 -1.9942 2.00000 221 -1.9660 2.00000 222 -1.9650 2.00000 223 -1.8995 2.00000 224 -1.7930 2.00000 225 -1.7853 2.00000 226 -1.7683 2.00000 227 -1.7607 2.00000 228 -1.7376 2.00000 229 -1.5492 2.00000 230 -1.5395 2.00000 231 -1.5289 2.00000 232 -1.5165 2.00000 233 -1.4732 2.00000 234 -1.4730 2.00000 235 -1.4240 2.00000 236 -1.3915 2.00000 237 -1.3286 2.00000 238 -1.2914 2.00000 239 -1.2434 2.00000 240 -1.2414 2.00000 241 -1.2111 2.00000 242 -1.2013 2.00000 243 -1.1696 2.00000 244 -1.1583 2.00000 245 -1.1359 2.00000 246 -1.1252 2.00000 247 -1.0655 2.00000 248 -1.0578 2.00000 249 -1.0346 2.00000 250 -1.0058 2.00000 251 -0.9997 2.00000 252 -0.9899 2.00000 253 -0.9456 2.00000 254 -0.9409 2.00000 255 -0.9228 2.00000 256 -0.9132 2.00000 257 -0.9127 2.00000 258 -0.9103 2.00000 259 -0.8826 2.00000 260 -0.8573 2.00000 261 -0.8533 2.00000 262 -0.8527 2.00000 263 -0.8484 2.00000 264 -0.8202 2.00000 265 -0.8062 2.00000 266 -0.7839 2.00000 267 -0.7507 2.00000 268 -0.7491 2.00000 269 -0.7225 2.00000 270 -0.7166 2.00000 271 -0.7015 2.00000 272 -0.6636 2.00000 273 -0.6484 2.00000 274 -0.6446 2.00000 275 -0.6282 2.00000 276 -0.5931 2.00000 277 -0.5504 2.00000 278 -0.4922 2.00000 279 -0.3570 2.00000 280 -0.3535 2.00000 281 5.5107 0.00000 282 5.7136 0.00000 283 5.9584 0.00000 284 6.0076 0.00000 285 6.0689 0.00000 286 6.2208 0.00000 287 6.3823 0.00000 288 6.7109 0.00000 289 7.0035 0.00000 290 7.0215 0.00000 291 7.1795 0.00000 292 7.2250 0.00000 293 7.2501 0.00000 294 7.3104 0.00000 295 7.3402 0.00000 296 7.3845 0.00000 297 7.4071 0.00000 298 7.4123 0.00000 299 7.4667 0.00000 300 7.5811 0.00000 301 7.6164 0.00000 302 7.6671 0.00000 303 7.7731 0.00000 304 7.7847 0.00000 305 7.7932 0.00000 306 7.8570 0.00000 307 7.8888 0.00000 308 7.8941 0.00000 309 7.9283 0.00000 310 7.9980 0.00000 311 8.0119 0.00000 312 8.0711 0.00000 313 8.0832 0.00000 314 8.1303 0.00000 315 8.1435 0.00000 316 8.1547 0.00000 317 8.1681 0.00000 318 8.2403 0.00000 319 8.2501 0.00000 320 8.2755 0.00000 321 8.3034 0.00000 322 8.3439 0.00000 323 8.3942 0.00000 324 8.4052 0.00000 325 8.4179 0.00000 326 8.4438 0.00000 327 8.4836 0.00000 328 8.5578 0.00000 329 8.5733 0.00000 330 8.5964 0.00000 331 8.6234 0.00000 332 8.6656 0.00000 333 8.7162 0.00000 334 8.7638 0.00000 335 8.7910 0.00000 336 8.8045 0.00000 337 8.8090 0.00000 338 8.8652 0.00000 339 8.8777 0.00000 340 8.9058 0.00000 341 8.9192 0.00000 342 8.9284 0.00000 343 8.9290 0.00000 344 9.0687 0.00000 345 9.0716 0.00000 346 9.1239 0.00000 347 9.1823 0.00000 348 9.2238 0.00000 349 9.2466 0.00000 350 9.2636 0.00000 351 9.2684 0.00000 352 9.2757 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.157 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.157 -2.164 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.719 0.000 0.000 -16.474 0.000 0.000 -0.001 -0.001 0.000 -16.722 0.001 0.000 -16.477 0.001 -0.001 -0.001 0.000 0.001 -16.721 0.000 0.001 -16.476 0.000 0.000 -16.474 0.000 0.000 -16.225 0.000 0.000 -0.001 -0.001 0.000 -16.477 0.001 0.000 -16.227 0.001 -0.001 -0.001 0.000 0.001 -16.476 0.000 0.001 -16.226 0.000 0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.001 -0.006 0.226 0.000 0.085 0.013 0.000 -0.073 0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.425 0.000 0.000 -1.394 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.018 0.085 0.000 3.229 0.003 0.000 -1.238 0.007 0.000 0.000 0.033 -0.013 -0.004 -0.025 0.013 0.000 0.003 3.342 0.000 0.007 -1.333 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.394 0.000 0.000 1.375 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.073 0.000 -1.238 0.007 0.000 1.256 -0.017 0.000 0.000 -0.027 0.014 0.004 0.026 0.000 0.000 0.007 -1.333 0.000 -0.017 1.334 0.000 0.000 0.014 0.008 0.013 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.000 0.000 -0.004 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3000099 Edisp (eV): -12.73898 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.66985 1161.66985 1161.66985 Ewald -5435.08153 -8344.43705 -7281.11550 0.00000 0.00000 396.31976 Hartree 5826.66759 3861.71036 4337.45267 0.00000 -0.00000 264.53929 E(xc) -2509.86356 -2514.35439 -2510.96061 0.00015 0.00002 1.26270 Local -8684.76767 -4017.54522 -5349.31858 0.00175 0.00001 -637.93097 n-local -688.36318 -696.84831 -688.33993 -0.01440 -0.00021 -2.00142 augment 157.38846 170.46710 155.98708 -0.00126 -0.00013 -0.60453 Kinetic 10186.61042 10394.64701 10188.60082 0.06308 0.00120 -21.92279 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.84100 -14.94829 -13.63582 -0.00000 0.00000 0.36259 ------------------------------------------------------------------------------------- Total 0.41938 0.36105 0.33997 0.00000 0.00000 0.02461 in kB 0.45204 0.38916 0.36644 0.00000 0.00000 0.02653 external pressure = 0.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.42 direct lattice vectors reciprocal lattice vectors 19.729610698 0.000000000 -0.106751896 0.050710356 -0.062543155 0.004642405 9.864805349 7.994479962 -0.053375948 0.000000000 0.125086310 0.000000000 -0.863167816 0.000000000 9.428636074 0.000574147 0.000000000 0.106112441 length of vectors 19.729899500 12.697595971 9.468064053 0.080651958 0.125086310 0.106113994 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.671E-05 0.484E+02 0.127E+03 0.211E-10 -.489E+02 0.580E+00 0.000E+00 0.496E+00 -.992E-03 -.185E-06 0.348E-03 0.127E+03 -.671E-05 -.484E+02 -.127E+03 -.212E-10 0.489E+02 -.580E+00 0.000E+00 -.496E+00 0.992E-03 0.185E-06 -.348E-03 -.133E+03 0.198E-05 0.591E+02 0.133E+03 0.157E-10 -.593E+02 0.596E+00 0.000E+00 0.140E+00 0.392E-02 -.259E-07 -.108E-02 0.133E+03 -.198E-05 -.591E+02 -.133E+03 -.157E-10 0.593E+02 -.596E+00 0.000E+00 -.140E+00 -.392E-02 0.259E-07 0.108E-02 -.349E+02 -.787E+02 -.636E+02 0.343E+02 0.781E+02 0.641E+02 0.483E+00 0.576E+00 -.462E+00 -.204E-04 -.240E-03 -.155E-02 0.349E+02 -.787E+02 0.636E+02 -.343E+02 0.781E+02 -.641E+02 -.483E+00 0.576E+00 0.462E+00 0.204E-04 -.240E-03 0.155E-02 0.349E+02 0.787E+02 0.636E+02 -.343E+02 -.781E+02 -.641E+02 -.483E+00 -.576E+00 0.462E+00 0.204E-04 0.240E-03 0.155E-02 -.349E+02 0.787E+02 -.636E+02 0.343E+02 -.781E+02 0.641E+02 0.483E+00 -.576E+00 -.462E+00 -.204E-04 0.240E-03 -.155E-02 -.716E-12 0.382E-14 -.219E-11 0.438E-11 0.334E-13 -.440E-11 0.000E+00 0.000E+00 -.252E-28 0.300E-12 0.127E-11 -.782E-13 0.227E-13 0.485E-13 0.188E-14 0.259E-11 -.124E-14 0.386E-11 -.126E-28 0.000E+00 0.000E+00 -.899E-12 0.109E-11 0.268E-12 -.564E-13 -.367E-14 -.213E-13 -.367E-12 0.119E-13 0.305E-12 -.177E-27 0.000E+00 -.101E-27 0.512E-13 0.623E-12 0.523E-13 -.484E-12 -.392E-12 0.185E-11 -.376E-12 -.266E-13 0.316E-12 0.240E-27 0.000E+00 0.101E-27 -.133E-11 0.528E-12 0.956E-12 -.157E+01 0.143E+01 0.226E+01 0.150E+01 -.130E+01 -.263E+01 0.724E-01 -.112E+00 0.350E+00 -.827E-04 0.305E-03 0.154E-02 0.157E+01 0.143E+01 -.226E+01 -.150E+01 -.130E+01 0.263E+01 -.724E-01 -.112E+00 -.350E+00 0.827E-04 0.305E-03 -.154E-02 0.157E+01 -.143E+01 -.226E+01 -.150E+01 0.130E+01 0.263E+01 -.724E-01 0.112E+00 -.350E+00 0.827E-04 -.305E-03 -.154E-02 -.157E+01 -.143E+01 0.226E+01 0.150E+01 0.130E+01 -.263E+01 0.724E-01 0.112E+00 0.350E+00 -.827E-04 -.305E-03 0.154E-02 -.546E+02 -.657E+00 -.326E+01 0.536E+02 -.108E+01 0.400E+01 0.105E+01 0.174E+01 -.757E+00 -.345E-02 -.161E-02 0.106E-02 0.546E+02 -.657E+00 0.326E+01 -.536E+02 -.108E+01 -.400E+01 -.105E+01 0.174E+01 0.757E+00 0.345E-02 -.161E-02 -.106E-02 0.546E+02 0.657E+00 0.326E+01 -.536E+02 0.108E+01 -.400E+01 -.105E+01 -.174E+01 0.757E+00 0.345E-02 0.161E-02 -.106E-02 -.546E+02 0.657E+00 -.326E+01 0.536E+02 0.108E+01 0.400E+01 0.105E+01 -.174E+01 -.757E+00 -.345E-02 0.161E-02 0.106E-02 0.489E+02 0.274E+01 0.108E+02 -.514E+02 -.145E+01 -.108E+02 0.244E+01 -.128E+01 -.465E-01 -.414E-02 0.305E-02 -.262E-02 -.489E+02 0.274E+01 -.108E+02 0.514E+02 -.145E+01 0.108E+02 -.244E+01 -.128E+01 0.465E-01 0.414E-02 0.305E-02 0.262E-02 -.489E+02 -.274E+01 -.108E+02 0.514E+02 0.145E+01 0.108E+02 -.244E+01 0.128E+01 0.465E-01 0.414E-02 -.305E-02 0.262E-02 0.489E+02 -.274E+01 0.108E+02 -.514E+02 0.145E+01 -.108E+02 0.244E+01 0.128E+01 -.465E-01 -.414E-02 -.305E-02 -.262E-02 0.112E+02 -.371E-05 -.543E+02 -.116E+02 -.241E-11 0.545E+02 0.399E+00 0.542E-19 -.223E+00 0.512E-03 0.188E-06 0.193E-02 -.112E+02 0.371E-05 0.543E+02 0.116E+02 0.240E-11 -.545E+02 -.399E+00 -.542E-19 0.223E+00 -.512E-03 -.188E-06 -.193E-02 0.336E+02 0.170E-05 0.735E+02 -.342E+02 -.597E-11 -.740E+02 0.635E+00 0.000E+00 0.537E+00 -.513E-03 -.927E-07 -.166E-02 -.336E+02 -.170E-05 -.735E+02 0.342E+02 0.596E-11 0.740E+02 -.635E+00 0.000E+00 -.537E+00 0.513E-03 0.926E-07 0.166E-02 0.194E+02 -.795E+02 0.294E+02 -.197E+02 0.797E+02 -.297E+02 0.333E+00 -.992E-01 0.290E+00 -.361E-03 0.378E-03 0.118E-02 -.194E+02 -.795E+02 -.294E+02 0.197E+02 0.797E+02 0.297E+02 -.333E+00 -.992E-01 -.290E+00 0.360E-03 0.378E-03 -.118E-02 -.194E+02 0.795E+02 -.294E+02 0.197E+02 -.797E+02 0.297E+02 -.333E+00 0.992E-01 -.290E+00 0.361E-03 -.378E-03 -.118E-02 0.194E+02 0.795E+02 0.294E+02 -.197E+02 -.797E+02 -.297E+02 0.333E+00 0.992E-01 0.290E+00 -.360E-03 -.378E-03 0.118E-02 0.249E+02 -.218E+03 0.966E+02 -.350E+02 0.253E+03 -.116E+03 0.102E+02 -.356E+02 0.196E+02 0.966E-03 0.107E-03 -.950E-03 -.249E+02 -.218E+03 -.966E+02 0.350E+02 0.253E+03 0.116E+03 -.102E+02 -.356E+02 -.196E+02 -.966E-03 0.107E-03 0.950E-03 -.249E+02 0.218E+03 -.966E+02 0.350E+02 -.253E+03 0.116E+03 -.102E+02 0.356E+02 -.196E+02 -.966E-03 -.107E-03 0.950E-03 0.249E+02 0.218E+03 0.966E+02 -.350E+02 -.253E+03 -.116E+03 0.102E+02 0.356E+02 0.196E+02 0.966E-03 -.107E-03 -.950E-03 0.818E+01 0.226E+03 0.112E+03 -.167E+02 -.262E+03 -.134E+03 0.856E+01 0.363E+02 0.218E+02 -.240E-02 -.629E-03 0.909E-03 -.818E+01 0.226E+03 -.112E+03 0.167E+02 -.262E+03 0.134E+03 -.856E+01 0.363E+02 -.218E+02 0.240E-02 -.629E-03 -.909E-03 -.818E+01 -.226E+03 -.112E+03 0.167E+02 0.262E+03 0.134E+03 -.856E+01 -.363E+02 -.218E+02 0.240E-02 0.629E-03 -.909E-03 0.818E+01 -.226E+03 0.112E+03 -.167E+02 0.262E+03 -.134E+03 0.856E+01 -.363E+02 0.218E+02 -.240E-02 0.629E-03 0.909E-03 0.358E+02 0.448E+01 -.233E+03 -.503E+02 -.544E+01 0.275E+03 0.145E+02 0.949E+00 -.415E+02 -.197E-02 0.686E-03 -.169E-02 -.358E+02 0.448E+01 0.233E+03 0.503E+02 -.544E+01 -.275E+03 -.145E+02 0.949E+00 0.415E+02 0.197E-02 0.686E-03 0.169E-02 -.358E+02 -.448E+01 0.233E+03 0.503E+02 0.544E+01 -.275E+03 -.145E+02 -.949E+00 0.415E+02 0.197E-02 -.686E-03 0.169E-02 0.358E+02 -.448E+01 -.233E+03 -.503E+02 0.544E+01 0.275E+03 0.145E+02 -.949E+00 -.415E+02 -.197E-02 -.686E-03 -.169E-02 -.107E+02 -.201E+03 0.106E+03 0.215E+01 0.236E+03 -.123E+03 0.861E+01 -.340E+02 0.176E+02 -.170E-02 0.224E-03 0.401E-03 0.107E+02 -.201E+03 -.106E+03 -.215E+01 0.236E+03 0.123E+03 -.861E+01 -.340E+02 -.176E+02 0.170E-02 0.224E-03 -.401E-03 0.107E+02 0.201E+03 -.106E+03 -.215E+01 -.236E+03 0.123E+03 -.861E+01 0.340E+02 -.176E+02 0.170E-02 -.224E-03 -.401E-03 -.107E+02 0.201E+03 0.106E+03 0.215E+01 -.236E+03 -.123E+03 0.861E+01 0.340E+02 0.176E+02 -.170E-02 -.224E-03 0.401E-03 0.137E+02 0.196E+03 0.107E+03 -.245E+02 -.228E+03 -.124E+03 0.108E+02 0.323E+02 0.175E+02 0.269E-02 0.477E-02 -.627E-03 -.137E+02 0.196E+03 -.107E+03 0.245E+02 -.228E+03 0.124E+03 -.108E+02 0.323E+02 -.175E+02 -.269E-02 0.477E-02 0.627E-03 -.137E+02 -.196E+03 -.107E+03 0.245E+02 0.228E+03 0.124E+03 -.108E+02 -.323E+02 -.175E+02 -.269E-02 -.477E-02 0.627E-03 0.137E+02 -.196E+03 0.107E+03 -.245E+02 0.228E+03 -.124E+03 0.108E+02 -.323E+02 0.175E+02 0.269E-02 -.477E-02 -.627E-03 0.282E+02 -.221E+01 -.221E+03 -.408E+02 0.313E+01 0.260E+03 0.126E+02 -.909E+00 -.390E+02 0.143E-02 0.139E-02 0.234E-02 -.282E+02 -.221E+01 0.221E+03 0.408E+02 0.313E+01 -.260E+03 -.126E+02 -.909E+00 0.390E+02 -.143E-02 0.139E-02 -.234E-02 -.282E+02 0.221E+01 0.221E+03 0.408E+02 -.313E+01 -.260E+03 -.126E+02 0.909E+00 0.390E+02 -.143E-02 -.139E-02 -.234E-02 0.282E+02 0.221E+01 -.221E+03 -.408E+02 -.313E+01 0.260E+03 0.126E+02 0.909E+00 -.390E+02 0.143E-02 -.139E-02 0.234E-02 -.246E+03 -.500E+02 -.110E+02 0.286E+03 0.566E+02 0.149E+02 -.405E+02 -.660E+01 -.384E+01 -.177E-02 -.234E-03 -.134E-02 0.246E+03 -.500E+02 0.110E+02 -.286E+03 0.566E+02 -.149E+02 0.405E+02 -.660E+01 0.384E+01 0.177E-02 -.233E-03 0.134E-02 0.246E+03 0.500E+02 0.110E+02 -.286E+03 -.566E+02 -.149E+02 0.405E+02 0.660E+01 0.384E+01 0.177E-02 0.234E-03 0.134E-02 -.246E+03 0.500E+02 -.110E+02 0.286E+03 -.566E+02 0.149E+02 -.405E+02 0.660E+01 -.384E+01 -.177E-02 0.233E-03 -.134E-02 -.273E+03 0.193E+02 -.132E+01 0.320E+03 -.209E+02 0.211E+01 -.471E+02 0.157E+01 -.827E+00 0.188E-02 0.153E-02 0.179E-03 0.273E+03 0.193E+02 0.132E+01 -.320E+03 -.209E+02 -.211E+01 0.471E+02 0.157E+01 0.827E+00 -.188E-02 0.153E-02 -.179E-03 0.273E+03 -.193E+02 0.132E+01 -.320E+03 0.209E+02 -.211E+01 0.471E+02 -.157E+01 0.827E+00 -.188E-02 -.153E-02 -.179E-03 -.273E+03 -.193E+02 -.132E+01 0.320E+03 0.209E+02 0.211E+01 -.471E+02 -.157E+01 -.827E+00 0.188E-02 -.153E-02 0.179E-03 -.751E+01 -.329E-05 -.117E+03 -.723E+01 -.116E-12 0.846E+02 0.148E+02 0.000E+00 0.324E+02 0.896E-03 0.102E-06 0.540E-02 0.751E+01 0.329E-05 0.117E+03 0.723E+01 0.133E-12 -.846E+02 -.148E+02 0.000E+00 -.324E+02 -.896E-03 -.102E-06 -.540E-02 -.138E+01 0.783E-05 -.105E+03 -.196E+01 -.558E-12 0.714E+02 0.333E+01 0.000E+00 0.331E+02 -.113E-02 0.363E-07 -.197E-02 0.138E+01 -.783E-05 0.105E+03 0.196E+01 0.520E-12 -.714E+02 -.333E+01 0.000E+00 -.331E+02 0.113E-02 -.363E-07 0.197E-02 0.221E+02 0.529E+02 0.429E+00 -.281E+02 -.203E+02 -.961E+01 0.604E+01 -.326E+02 0.922E+01 -.204E-02 -.769E-03 -.164E-02 -.221E+02 0.529E+02 -.429E+00 0.281E+02 -.203E+02 0.961E+01 -.604E+01 -.326E+02 -.922E+01 0.204E-02 -.770E-03 0.164E-02 -.221E+02 -.529E+02 -.429E+00 0.281E+02 0.203E+02 0.961E+01 -.604E+01 0.326E+02 -.922E+01 0.204E-02 0.769E-03 0.164E-02 0.221E+02 -.529E+02 0.429E+00 -.281E+02 0.203E+02 -.961E+01 0.604E+01 0.326E+02 0.922E+01 -.204E-02 0.770E-03 -.164E-02 0.198E+02 -.109E+03 0.142E+03 -.565E+02 0.104E+03 -.158E+03 0.368E+02 0.557E+01 0.160E+02 -.739E-03 0.109E-02 0.223E-02 -.198E+02 -.109E+03 -.142E+03 0.565E+02 0.104E+03 0.158E+03 -.368E+02 0.557E+01 -.160E+02 0.739E-03 0.109E-02 -.223E-02 -.198E+02 0.109E+03 -.142E+03 0.565E+02 -.104E+03 0.158E+03 -.368E+02 -.557E+01 -.160E+02 0.739E-03 -.109E-02 -.223E-02 0.198E+02 0.109E+03 0.142E+03 -.565E+02 -.104E+03 -.158E+03 0.368E+02 -.557E+01 0.160E+02 -.739E-03 -.109E-02 0.223E-02 0.248E+02 0.111E+03 0.942E+02 -.621E+02 -.999E+02 -.945E+02 0.373E+02 -.111E+02 0.343E+00 -.103E-02 0.689E-03 -.381E-02 -.248E+02 0.111E+03 -.942E+02 0.621E+02 -.999E+02 0.945E+02 -.373E+02 -.111E+02 -.343E+00 0.103E-02 0.689E-03 0.381E-02 -.248E+02 -.111E+03 -.942E+02 0.621E+02 0.999E+02 0.945E+02 -.373E+02 0.111E+02 -.343E+00 0.103E-02 -.689E-03 0.381E-02 0.248E+02 -.111E+03 0.942E+02 -.621E+02 0.999E+02 -.945E+02 0.373E+02 0.111E+02 0.343E+00 -.103E-02 -.689E-03 -.381E-02 -.186E+02 0.342E+02 -.290E+02 0.399E+02 -.122E+02 0.420E+02 -.213E+02 -.220E+02 -.130E+02 0.848E-03 0.651E-03 0.616E-03 0.186E+02 0.342E+02 0.290E+02 -.399E+02 -.122E+02 -.420E+02 0.213E+02 -.220E+02 0.130E+02 -.848E-03 0.652E-03 -.616E-03 0.186E+02 -.342E+02 0.290E+02 -.399E+02 0.122E+02 -.420E+02 0.213E+02 0.220E+02 0.130E+02 -.848E-03 -.651E-03 -.616E-03 -.186E+02 -.342E+02 -.290E+02 0.399E+02 0.122E+02 0.420E+02 -.213E+02 0.220E+02 -.130E+02 0.848E-03 -.652E-03 0.616E-03 0.351E+02 -.410E-05 -.488E+02 -.633E+02 0.242E-11 0.261E+02 0.282E+02 0.000E+00 0.227E+02 -.244E-02 0.299E-06 -.173E-02 -.351E+02 0.410E-05 0.488E+02 0.633E+02 -.251E-11 -.261E+02 -.282E+02 0.000E+00 -.227E+02 0.244E-02 -.299E-06 0.173E-02 -.727E+02 -.841E-05 -.350E+02 0.807E+02 0.905E-14 0.364E+02 -.788E+01 -.212E-21 -.132E+01 0.260E-03 0.579E-08 0.715E-03 0.727E+02 0.841E-05 0.350E+02 -.807E+02 -.339E-14 -.364E+02 0.788E+01 0.212E-21 0.132E+01 -.260E-03 -.579E-08 -.715E-03 0.302E+02 -.633E-06 -.927E+02 -.341E+02 -.422E-13 0.100E+03 0.385E+01 0.000E+00 -.754E+01 0.453E-04 -.561E-07 0.106E-02 -.302E+02 0.633E-06 0.927E+02 0.341E+02 0.407E-13 -.100E+03 -.385E+01 0.000E+00 0.754E+01 -.453E-04 0.561E-07 -.106E-02 -.525E+02 0.651E-06 -.393E+02 0.591E+02 0.520E-12 0.423E+02 -.669E+01 0.000E+00 -.297E+01 -.715E-03 -.393E-07 -.570E-03 0.525E+02 -.651E-06 0.393E+02 -.591E+02 -.517E-12 -.423E+02 0.669E+01 0.000E+00 0.297E+01 0.715E-03 0.393E-07 0.570E-03 0.496E+02 0.309E-05 -.872E+02 -.550E+02 -.455E-12 0.938E+02 0.534E+01 0.000E+00 -.652E+01 0.232E-03 0.443E-07 -.818E-03 -.496E+02 -.309E-05 0.872E+02 0.550E+02 0.456E-12 -.938E+02 -.534E+01 0.000E+00 0.652E+01 -.232E-03 -.443E-07 0.818E-03 -.360E+02 0.276E+02 -.481E+02 0.404E+02 -.296E+02 0.533E+02 -.437E+01 0.195E+01 -.513E+01 -.292E-05 -.789E-04 -.168E-03 0.360E+02 0.276E+02 0.481E+02 -.404E+02 -.296E+02 -.533E+02 0.437E+01 0.195E+01 0.513E+01 0.290E-05 -.790E-04 0.168E-03 0.360E+02 -.276E+02 0.481E+02 -.404E+02 0.296E+02 -.533E+02 0.437E+01 -.195E+01 0.513E+01 0.292E-05 0.789E-04 0.168E-03 -.360E+02 -.276E+02 -.481E+02 0.404E+02 0.296E+02 0.533E+02 -.437E+01 -.195E+01 -.513E+01 -.290E-05 0.790E-04 -.168E-03 0.384E+02 0.661E+02 0.215E+02 -.424E+02 -.723E+02 -.235E+02 0.396E+01 0.617E+01 0.206E+01 -.194E-03 0.619E-04 -.259E-03 -.384E+02 0.661E+02 -.215E+02 0.424E+02 -.723E+02 0.235E+02 -.396E+01 0.617E+01 -.206E+01 0.194E-03 0.622E-04 0.259E-03 -.384E+02 -.661E+02 -.215E+02 0.424E+02 0.723E+02 0.235E+02 -.396E+01 -.617E+01 -.206E+01 0.194E-03 -.619E-04 0.259E-03 0.384E+02 -.661E+02 0.215E+02 -.424E+02 0.723E+02 -.235E+02 0.396E+01 -.617E+01 0.206E+01 -.194E-03 -.622E-04 -.259E-03 -.613E+02 -.172E+02 0.486E+02 0.681E+02 0.167E+02 -.526E+02 -.682E+01 0.612E+00 0.401E+01 0.297E-03 0.134E-03 0.154E-03 0.613E+02 -.172E+02 -.486E+02 -.681E+02 0.167E+02 0.526E+02 0.682E+01 0.612E+00 -.401E+01 -.297E-03 0.134E-03 -.154E-03 0.613E+02 0.172E+02 -.486E+02 -.681E+02 -.167E+02 0.526E+02 0.682E+01 -.612E+00 -.401E+01 -.297E-03 -.134E-03 -.154E-03 -.613E+02 0.172E+02 0.486E+02 0.681E+02 -.167E+02 -.526E+02 -.682E+01 -.612E+00 0.401E+01 0.297E-03 -.134E-03 0.154E-03 -.239E+02 -.459E+02 -.241E+02 0.257E+02 0.494E+02 0.308E+02 -.179E+01 -.356E+01 -.675E+01 -.742E-04 0.295E-03 0.732E-03 0.239E+02 -.459E+02 0.241E+02 -.257E+02 0.494E+02 -.308E+02 0.179E+01 -.356E+01 0.675E+01 0.742E-04 0.295E-03 -.732E-03 0.239E+02 0.459E+02 0.241E+02 -.257E+02 -.494E+02 -.308E+02 0.179E+01 0.356E+01 0.675E+01 0.742E-04 -.295E-03 -.732E-03 -.239E+02 0.459E+02 -.241E+02 0.257E+02 -.494E+02 0.308E+02 -.179E+01 0.356E+01 -.675E+01 -.742E-04 -.295E-03 0.732E-03 -.494E+02 0.230E+02 0.644E+02 0.546E+02 -.226E+02 -.710E+02 -.520E+01 -.391E+00 0.655E+01 -.179E-03 0.129E-03 -.158E-03 0.494E+02 0.230E+02 -.644E+02 -.546E+02 -.226E+02 0.710E+02 0.520E+01 -.391E+00 -.655E+01 0.179E-03 0.129E-03 0.158E-03 0.494E+02 -.230E+02 -.644E+02 -.546E+02 0.226E+02 0.710E+02 0.520E+01 0.391E+00 -.655E+01 0.179E-03 -.129E-03 0.158E-03 -.494E+02 -.230E+02 0.644E+02 0.546E+02 0.226E+02 -.710E+02 -.520E+01 0.391E+00 0.655E+01 -.179E-03 -.129E-03 -.158E-03 -.349E+02 0.546E+02 -.234E+02 0.382E+02 -.591E+02 0.293E+02 -.324E+01 0.449E+01 -.590E+01 -.140E-03 0.310E-03 -.115E-02 0.349E+02 0.546E+02 0.234E+02 -.382E+02 -.591E+02 -.293E+02 0.324E+01 0.449E+01 0.590E+01 0.140E-03 0.310E-03 0.115E-02 0.349E+02 -.546E+02 0.234E+02 -.382E+02 0.591E+02 -.293E+02 0.324E+01 -.449E+01 0.590E+01 0.140E-03 -.310E-03 0.115E-02 -.349E+02 -.546E+02 -.234E+02 0.382E+02 0.591E+02 0.293E+02 -.324E+01 -.449E+01 -.590E+01 -.140E-03 -.310E-03 -.115E-02 -.258E+01 0.802E+02 -.267E+01 0.326E+01 -.879E+02 0.203E+01 -.704E+00 0.766E+01 0.637E+00 0.292E-04 -.756E-04 0.129E-03 0.258E+01 0.802E+02 0.267E+01 -.326E+01 -.879E+02 -.203E+01 0.704E+00 0.766E+01 -.637E+00 -.291E-04 -.756E-04 -.129E-03 0.258E+01 -.802E+02 0.267E+01 -.326E+01 0.879E+02 -.203E+01 0.704E+00 -.766E+01 -.637E+00 -.292E-04 0.756E-04 -.129E-03 -.258E+01 -.802E+02 -.267E+01 0.326E+01 0.879E+02 0.203E+01 -.704E+00 -.766E+01 0.637E+00 0.291E-04 0.756E-04 0.129E-03 0.453E+02 -.109E+02 0.210E+02 -.521E+02 0.127E+02 -.248E+02 0.674E+01 -.180E+01 0.379E+01 -.229E-03 0.204E-03 0.157E-03 -.453E+02 -.109E+02 -.210E+02 0.521E+02 0.127E+02 0.248E+02 -.674E+01 -.180E+01 -.379E+01 0.229E-03 0.204E-03 -.157E-03 -.453E+02 0.109E+02 -.210E+02 0.521E+02 -.127E+02 0.248E+02 -.674E+01 0.180E+01 -.379E+01 0.229E-03 -.204E-03 -.157E-03 0.453E+02 0.109E+02 0.210E+02 -.521E+02 -.127E+02 -.248E+02 0.674E+01 0.180E+01 0.379E+01 -.229E-03 -.204E-03 0.157E-03 -.590E+02 -.379E-05 0.159E+02 0.661E+02 0.291E-12 -.184E+02 -.704E+01 0.000E+00 0.244E+01 0.325E-03 0.354E-07 -.310E-03 0.590E+02 0.379E-05 -.159E+02 -.661E+02 -.296E-12 0.184E+02 0.704E+01 0.000E+00 -.244E+01 -.325E-03 -.354E-07 0.310E-03 0.132E+02 -.916E-06 -.790E+02 -.136E+02 0.562E-13 0.871E+02 0.401E+00 0.000E+00 -.810E+01 -.231E-03 -.274E-07 0.399E-03 -.132E+02 0.916E-06 0.790E+02 0.136E+02 -.706E-13 -.871E+02 -.401E+00 0.000E+00 0.810E+01 0.231E-03 0.274E-07 -.399E-03 ----------------------------------------------------------------------------------------------- -.544E-10 -.242E-09 0.116E-10 0.474E-12 -.773E-12 -.412E-12 0.293E-13 -.466E-14 0.000E+00 -.120E-10 0.662E-10 0.345E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37798 0.00000 3.90734 -0.002640 0.000000 -0.006493 5.48846 0.00000 5.41455 0.002640 0.000000 0.006493 2.97205 0.00000 8.72049 -0.004645 0.000000 0.014909 15.89439 0.00000 0.60140 0.004645 0.000000 -0.014909 22.84941 4.95676 7.82062 -0.001413 0.006442 -0.005784 15.74665 4.95676 1.39451 0.001413 0.006442 0.005784 5.88184 3.03772 1.44789 0.001413 -0.006442 0.005784 12.98460 3.03772 7.87400 -0.001413 -0.006442 -0.005784 9.43322 0.00000 4.66094 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50082 3.99724 4.68763 0.000000 0.000000 0.000000 14.36562 3.99724 4.63425 0.000000 0.000000 0.000000 19.54293 4.00375 2.21637 0.002061 -0.005348 -0.016144 19.05313 4.00375 6.99876 -0.002061 -0.005348 0.016144 9.18832 3.99073 7.05214 -0.002061 0.005348 0.016144 9.67812 3.99073 2.26975 0.002061 0.005348 -0.016144 21.19017 5.28143 4.74956 -0.009905 -0.014306 0.002119 17.40588 5.28143 4.46557 0.009905 -0.014306 -0.002119 7.54108 2.71305 4.51895 0.009905 0.014306 -0.002119 11.32537 2.71305 4.80293 -0.009905 0.014306 0.002119 16.93767 2.72810 9.22573 -0.006042 0.008146 -0.003590 21.65838 2.72810 -0.01059 0.006042 0.008146 0.003590 11.79357 5.26638 0.04278 0.006042 -0.008146 0.003590 7.07287 5.26638 9.27910 -0.006042 -0.008146 -0.003590 3.88276 0.00000 2.51193 0.000558 0.000000 0.005558 14.98369 0.00000 6.80996 -0.000558 0.000000 -0.005558 2.23458 0.00000 5.66904 -0.000762 0.000000 0.001170 16.63186 0.00000 3.65284 0.000762 0.000000 -0.001170 23.23372 6.19787 1.18187 0.000172 0.007776 -0.003875 15.36233 6.19787 8.03326 -0.000172 0.007776 0.003875 5.49753 1.79661 8.08664 -0.000172 -0.007776 0.003875 13.36892 1.79661 1.23525 0.000172 -0.007776 -0.003875 20.32618 3.85593 8.57020 0.002364 0.015413 -0.009370 18.26988 3.85593 0.64493 -0.002364 0.015413 0.009370 8.40507 4.13855 0.69831 -0.002364 -0.015413 0.009370 10.46137 4.13855 8.62358 0.002364 -0.015413 -0.009370 20.78253 4.15474 3.87948 -0.001436 -0.004522 -0.003033 17.81353 4.15474 5.33565 0.001436 -0.004522 0.003033 7.94872 3.83974 5.38903 0.001436 0.004522 0.003033 10.91772 3.83974 3.93286 -0.001436 0.004522 -0.003033 20.60792 5.11740 6.09389 0.007033 0.003787 0.016383 17.98813 5.11740 3.12124 -0.007033 0.003787 -0.016383 8.12333 2.87708 3.17461 -0.007033 -0.003787 -0.016383 10.74312 2.87708 6.14727 0.007033 -0.003787 0.016383 20.74408 6.57899 4.13589 0.002017 -0.002014 -0.013589 17.85198 6.57899 5.07925 -0.002017 -0.002014 0.013589 7.98717 1.41549 5.13262 -0.002017 0.002014 0.013589 10.87927 1.41549 4.18926 0.002017 0.002014 -0.013589 20.27669 1.43964 8.83014 -0.009539 -0.023348 0.001504 18.31936 1.43964 0.38499 0.009539 -0.023348 -0.001504 8.45456 6.55484 0.43837 0.009539 0.023348 -0.001504 10.41189 6.55484 8.88352 -0.009539 0.023348 0.001504 21.12539 2.91644 1.37048 -0.012039 -0.001346 0.026562 17.47066 2.91644 7.84465 0.012039 -0.001346 -0.026562 7.60586 5.07804 7.89803 0.012039 0.001346 -0.026562 11.26059 5.07804 1.42385 -0.012039 0.001346 0.026562 22.67621 5.35700 4.85196 -0.003402 0.001898 0.008769 15.91984 5.35700 4.36317 0.003402 0.001898 -0.008769 6.05504 2.63748 4.41655 0.003402 -0.001898 -0.008769 12.81140 2.63748 4.90534 -0.003402 -0.001898 0.008769 3.39831 2.67642 0.11057 0.008711 0.005985 -0.005213 15.46813 2.67642 9.21131 -0.008711 0.005985 0.005213 25.33294 5.31806 9.15794 -0.008711 -0.005985 0.005213 13.26312 5.31806 0.05720 0.008711 -0.005985 -0.005213 0.72042 0.00000 1.94926 0.011870 0.000000 0.015897 18.14602 0.00000 7.37263 -0.011870 0.000000 -0.015897 9.96367 0.00000 6.62024 -0.010114 0.000000 -0.018464 8.90277 0.00000 2.70164 0.010114 0.000000 0.018464 3.57241 2.75566 6.06653 0.013096 -0.008151 0.009050 15.29403 2.75566 3.25535 -0.013096 -0.008151 -0.009050 25.15884 5.23882 3.20198 -0.013096 0.008151 -0.009050 13.43722 5.23882 6.01315 0.013096 0.008151 0.009050 20.24395 5.81062 1.50403 0.025313 0.007536 -0.002439 18.35211 5.81062 7.71110 -0.025313 0.007536 0.002439 8.48730 2.18386 7.76448 -0.025313 -0.007536 0.002439 10.37914 2.18386 1.55740 0.025313 -0.007536 -0.002439 19.73214 2.23893 6.15067 -0.000062 0.002082 -0.012968 18.86391 2.23893 3.06446 0.000062 0.002082 0.012968 8.99911 5.75555 3.11784 0.000062 -0.002082 0.012968 9.86733 5.75555 6.20405 -0.000062 -0.002082 -0.012968 3.60100 2.98795 3.15519 0.007033 0.006428 0.009388 15.26544 2.98795 6.16669 -0.007033 0.006428 -0.009388 25.13025 5.00653 6.11332 -0.007033 -0.006428 -0.009388 13.46581 5.00653 3.10181 0.007033 -0.006428 0.009388 12.21263 0.00000 7.92773 -0.003038 0.000000 -0.002669 6.65381 0.00000 1.39415 0.003038 0.000000 0.002669 1.68789 0.00000 2.12771 0.009629 0.000000 -0.002020 17.17855 0.00000 7.19418 -0.009629 0.000000 0.002020 0.28909 0.00000 2.82014 -0.028771 0.000000 -0.004623 18.57735 0.00000 6.50174 0.028771 0.000000 0.004623 10.87136 0.00000 7.03939 0.000670 0.000000 -0.009886 7.99509 0.00000 2.28250 -0.000670 0.000000 0.009886 9.35194 0.00000 7.37514 0.021658 0.000000 0.007082 9.51450 0.00000 1.94675 -0.021658 0.000000 -0.007082 4.19494 2.45393 6.79798 0.014265 -0.006963 -0.016612 14.67151 2.45393 2.52390 -0.014265 -0.006963 0.016612 24.53631 5.54055 2.47053 -0.014265 0.006963 0.016612 14.05974 5.54055 6.74461 0.014265 0.006963 -0.016612 3.06970 1.93972 5.80783 -0.005239 0.001455 0.009731 15.79675 1.93972 3.51405 0.005239 0.001455 -0.009731 25.66155 6.05476 3.46068 0.005239 -0.001455 -0.009731 12.93450 6.05476 5.75446 -0.005239 -0.001455 0.009731 21.10394 5.73718 1.02576 0.004780 0.012924 0.014863 17.49211 5.73718 8.18937 -0.004780 0.012924 -0.014863 7.62730 2.25730 8.24274 -0.004780 -0.012924 -0.014863 11.23914 2.25730 1.07914 0.004780 -0.012924 0.014863 20.49088 6.25479 2.35264 -0.014282 0.006029 -0.012359 18.10517 6.25479 6.86249 0.014282 0.006029 0.012359 8.24036 1.73969 6.91587 0.014282 -0.006029 0.012359 10.62608 1.73969 2.40601 -0.014282 -0.006029 -0.012359 20.35788 2.27792 5.40312 -0.006784 -0.004899 -0.016977 18.23818 2.27792 3.81201 0.006784 -0.004899 0.016977 8.37337 5.71656 3.86539 0.006784 0.004899 0.016977 10.49307 5.71656 5.45650 -0.006784 0.004899 -0.016977 20.14904 1.69285 6.85476 0.005499 0.004268 -0.014021 18.44702 1.69285 2.36037 -0.005499 0.004268 0.014021 8.58221 6.30163 2.41375 -0.005499 -0.004268 0.014021 10.28423 6.30163 6.90814 0.005499 -0.004268 -0.014021 3.68362 2.00584 3.06768 0.001428 -0.017586 0.011397 15.18282 2.00584 6.25420 -0.001428 -0.017586 -0.011397 25.04763 5.98864 6.20083 -0.001428 0.017586 -0.011397 13.54842 5.98864 3.01431 0.001428 0.017586 0.011397 22.48999 3.19912 2.57454 -0.020007 0.004351 -0.003588 16.10606 3.19912 6.64059 0.020007 0.004351 0.003588 6.24126 4.79536 6.69397 0.020007 -0.004351 0.003588 12.62519 4.79536 2.62792 -0.020007 -0.004351 -0.003588 13.16038 0.00000 7.63109 0.011249 0.000000 -0.013840 5.70606 0.00000 1.69079 -0.011249 0.000000 0.013840 12.19067 0.00000 8.90933 0.001355 0.000000 -0.006729 6.67578 0.00000 0.41255 -0.001355 0.000000 0.006729 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1964752486 eV energy without entropy= -689.1964752486 energy(sigma->0) = -689.19647525 d Force = 0.8781003E-03[ 0.726E-03, 0.103E-02] d Energy = 0.9136583E-03-0.356E-04 d Force =-0.8336523E+00[-0.834E+00,-0.833E+00] d Ewald =-0.9620244E+00 0.128E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000914 1 .order -0.000893 -0.001043 -0.000743 (g-gl).g = 0.286E-02 g.g = 0.271E-02 gl.gl = 0.439E-02 g(Force) = 0.258E-02 g(Stress)= 0.126E-03 ortho = 0.157E-03 gamma = 0.65204 trial = 0.37107 opt step = 1.28802 (harmonic = 1.28802) maximal distance =0.00411681 next E = -689.197372 (d E = -0.00181) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2226513E-02 (-0.5684973E-01) number of electron 559.9999898 magnetization augmentation part 35.1173656 magnetization free energy = -0.676459725255E+03 energy without entropy= -0.676459725255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1005693E-02 (-0.1356246E-02) number of electron 559.9999898 magnetization augmentation part 35.1131898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9393 0.9393 free energy = -0.676460730947E+03 energy without entropy= -0.676460730947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.8224283E-04 (-0.3982204E-04) number of electron 559.9999898 magnetization augmentation part 35.1131443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 1.1351 1.5360 free energy = -0.676460648705E+03 energy without entropy= -0.676460648705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1672689E-04 (-0.2150458E-04) number of electron 559.9999898 magnetization augmentation part 35.1139021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3861 2.2047 0.9768 0.9768 free energy = -0.676460631978E+03 energy without entropy= -0.676460631978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.2606306E-05 (-0.3087617E-05) number of electron 559.9999898 magnetization augmentation part 35.1139021 magnetization free energy = -0.676460629371E+03 energy without entropy= -0.676460629371E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2384 2 -35.2384 3 -34.9081 4 -34.9081 5 -34.8113 6 -34.8113 7 -34.8113 8 -34.8113 9 -38.8841 10 -38.9540 11 -38.8312 12 -38.8312 13 -38.8274 14 -38.8274 15 -38.8274 16 -38.8274 17 -95.0112 18 -95.0112 19 -95.0112 20 -95.0112 21 -94.6932 22 -94.6932 23 -94.6932 24 -94.6932 25 -93.7444 26 -93.7444 27 -93.2007 28 -93.2007 29 -93.0688 30 -93.0688 31 -93.0688 32 -93.0688 33 -74.2766 34 -74.2766 35 -74.2766 36 -74.2766 37 -74.5340 38 -74.5340 39 -74.5340 40 -74.5340 41 -74.4923 42 -74.4923 43 -74.4923 44 -74.4923 45 -74.6875 46 -74.6875 47 -74.6875 48 -74.6875 49 -74.4159 50 -74.4159 51 -74.4159 52 -74.4159 53 -74.3625 54 -74.3625 55 -74.3625 56 -74.3625 57 -74.5917 58 -74.5917 59 -74.5917 60 -74.5917 61 -74.0388 62 -74.0388 63 -74.0388 64 -74.0388 65 -75.0171 66 -75.0171 67 -74.6615 68 -74.6615 69 -74.9216 70 -74.9216 71 -74.9216 72 -74.9216 73 -74.7315 74 -74.7315 75 -74.7315 76 -74.7315 77 -75.2223 78 -75.2223 79 -75.2223 80 -75.2223 81 -74.9417 82 -74.9417 83 -74.9417 84 -74.9417 85 -74.9075 86 -74.9075 87 -38.5173 88 -38.5173 89 -38.9282 90 -38.9282 91 -37.8141 92 -37.8141 93 -38.7477 94 -38.7477 95 -38.0555 96 -38.0554 97 -38.0555 98 -38.0554 99 -38.3782 100 -38.3783 101 -38.3782 102 -38.3783 103 -38.1552 104 -38.1552 105 -38.1552 106 -38.1552 107 -38.3351 108 -38.3351 109 -38.3351 110 -38.3351 111 -38.9241 112 -38.9241 113 -38.9241 114 -38.9241 115 -38.7100 116 -38.7100 117 -38.7100 118 -38.7100 119 -38.4333 120 -38.4333 121 -38.4333 122 -38.4333 123 -38.2529 124 -38.2529 125 -38.2529 126 -38.2529 127 -38.4089 128 -38.4089 129 -38.5530 130 -38.5530 E-fermi : -0.0284 XC(G=0): -8.6737 alpha+bet : -7.9252 Fermi energy: -0.0284349310 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9636 2.00000 2 -27.9636 2.00000 3 -27.6506 2.00000 4 -27.6505 2.00000 5 -27.5493 2.00000 6 -27.5492 2.00000 7 -27.5429 2.00000 8 -27.5428 2.00000 9 -23.4662 2.00000 10 -23.4567 2.00000 11 -23.3986 2.00000 12 -23.3953 2.00000 13 -23.1385 2.00000 14 -23.1330 2.00000 15 -23.0785 2.00000 16 -23.0737 2.00000 17 -19.9799 2.00000 18 -19.9425 2.00000 19 -19.9262 2.00000 20 -19.8843 2.00000 21 -19.7705 2.00000 22 -19.7470 2.00000 23 -19.7289 2.00000 24 -19.7287 2.00000 25 -19.6854 2.00000 26 -19.6598 2.00000 27 -19.6353 2.00000 28 -19.6340 2.00000 29 -19.5592 2.00000 30 -19.5538 2.00000 31 -19.5420 2.00000 32 -19.5386 2.00000 33 -19.5313 2.00000 34 -19.5212 2.00000 35 -19.4848 2.00000 36 -19.4764 2.00000 37 -19.3058 2.00000 38 -19.2714 2.00000 39 -19.2239 2.00000 40 -19.2226 2.00000 41 -19.2125 2.00000 42 -19.2007 2.00000 43 -19.1888 2.00000 44 -19.1821 2.00000 45 -19.1750 2.00000 46 -19.1742 2.00000 47 -19.1144 2.00000 48 -19.0966 2.00000 49 -19.0891 2.00000 50 -19.0481 2.00000 51 -18.9707 2.00000 52 -18.9399 2.00000 53 -18.9355 2.00000 54 -18.9312 2.00000 55 -18.8853 2.00000 56 -18.8741 2.00000 57 -18.8739 2.00000 58 -18.8707 2.00000 59 -18.8410 2.00000 60 -18.8165 2.00000 61 -18.7832 2.00000 62 -18.7546 2.00000 63 -13.4182 2.00000 64 -13.4167 2.00000 65 -12.8457 2.00000 66 -12.8393 2.00000 67 -12.7932 2.00000 68 -12.7897 2.00000 69 -12.7063 2.00000 70 -12.7036 2.00000 71 -11.4778 2.00000 72 -11.4776 2.00000 73 -11.4705 2.00000 74 -11.4680 2.00000 75 -11.4386 2.00000 76 -11.4385 2.00000 77 -11.1871 2.00000 78 -11.1826 2.00000 79 -11.1629 2.00000 80 -11.1576 2.00000 81 -11.1554 2.00000 82 -11.1525 2.00000 83 -11.1307 2.00000 84 -11.1249 2.00000 85 -11.1003 2.00000 86 -11.0959 2.00000 87 -11.0689 2.00000 88 -11.0652 2.00000 89 -11.0470 2.00000 90 -11.0419 2.00000 91 -11.0398 2.00000 92 -11.0395 2.00000 93 -11.0291 2.00000 94 -11.0268 2.00000 95 -9.4750 2.00000 96 -9.2988 2.00000 97 -9.2731 2.00000 98 -9.0959 2.00000 99 -9.0685 2.00000 100 -8.8271 2.00000 101 -8.8180 2.00000 102 -8.6684 2.00000 103 -8.0493 2.00000 104 -7.8852 2.00000 105 -7.8514 2.00000 106 -7.7103 2.00000 107 -7.7051 2.00000 108 -7.6699 2.00000 109 -7.6281 2.00000 110 -7.5961 2.00000 111 -7.5825 2.00000 112 -7.5037 2.00000 113 -7.4809 2.00000 114 -7.4389 2.00000 115 -7.4274 2.00000 116 -7.4260 2.00000 117 -7.3907 2.00000 118 -7.3356 2.00000 119 -7.3099 2.00000 120 -7.2819 2.00000 121 -7.2697 2.00000 122 -7.2017 2.00000 123 -7.1811 2.00000 124 -7.0661 2.00000 125 -7.0231 2.00000 126 -6.9770 2.00000 127 -6.9699 2.00000 128 -6.8591 2.00000 129 -6.7879 2.00000 130 -6.7536 2.00000 131 -6.6525 2.00000 132 -6.6510 2.00000 133 -6.6362 2.00000 134 -6.5923 2.00000 135 -6.5688 2.00000 136 -6.5185 2.00000 137 -6.3804 2.00000 138 -6.3690 2.00000 139 -6.3515 2.00000 140 -6.2423 2.00000 141 -6.2204 2.00000 142 -6.2080 2.00000 143 -6.0940 2.00000 144 -6.0838 2.00000 145 -5.9465 2.00000 146 -5.9452 2.00000 147 -5.7572 2.00000 148 -5.7141 2.00000 149 -5.3389 2.00000 150 -5.3019 2.00000 151 -5.1523 2.00000 152 -5.1238 2.00000 153 -4.9367 2.00000 154 -4.8650 2.00000 155 -4.8587 2.00000 156 -4.8384 2.00000 157 -4.7810 2.00000 158 -4.6679 2.00000 159 -4.5920 2.00000 160 -4.5762 2.00000 161 -4.5600 2.00000 162 -4.4864 2.00000 163 -4.4419 2.00000 164 -4.4056 2.00000 165 -4.3369 2.00000 166 -4.2995 2.00000 167 -4.1425 2.00000 168 -4.1306 2.00000 169 -3.8164 2.00000 170 -3.7558 2.00000 171 -3.7403 2.00000 172 -3.6960 2.00000 173 -3.6491 2.00000 174 -3.6049 2.00000 175 -3.5379 2.00000 176 -3.5031 2.00000 177 -3.4759 2.00000 178 -3.4597 2.00000 179 -3.4193 2.00000 180 -3.3613 2.00000 181 -3.2802 2.00000 182 -3.2619 2.00000 183 -3.2556 2.00000 184 -3.2439 2.00000 185 -3.2067 2.00000 186 -3.1889 2.00000 187 -3.1794 2.00000 188 -3.1414 2.00000 189 -3.1352 2.00000 190 -3.1052 2.00000 191 -3.0651 2.00000 192 -2.9937 2.00000 193 -2.9781 2.00000 194 -2.9702 2.00000 195 -2.9154 2.00000 196 -2.8640 2.00000 197 -2.8408 2.00000 198 -2.8366 2.00000 199 -2.8267 2.00000 200 -2.7587 2.00000 201 -2.7532 2.00000 202 -2.6877 2.00000 203 -2.5898 2.00000 204 -2.5811 2.00000 205 -2.5660 2.00000 206 -2.5379 2.00000 207 -2.5311 2.00000 208 -2.5076 2.00000 209 -2.4112 2.00000 210 -2.3906 2.00000 211 -2.3277 2.00000 212 -2.2778 2.00000 213 -2.2760 2.00000 214 -2.2450 2.00000 215 -2.2152 2.00000 216 -2.2062 2.00000 217 -2.1487 2.00000 218 -2.1347 2.00000 219 -2.0749 2.00000 220 -2.0038 2.00000 221 -1.9838 2.00000 222 -1.9570 2.00000 223 -1.9175 2.00000 224 -1.7747 2.00000 225 -1.7731 2.00000 226 -1.7728 2.00000 227 -1.7347 2.00000 228 -1.6980 2.00000 229 -1.5806 2.00000 230 -1.5710 2.00000 231 -1.5378 2.00000 232 -1.5342 2.00000 233 -1.4948 2.00000 234 -1.4877 2.00000 235 -1.4053 2.00000 236 -1.3817 2.00000 237 -1.3219 2.00000 238 -1.2733 2.00000 239 -1.2487 2.00000 240 -1.2111 2.00000 241 -1.2110 2.00000 242 -1.1846 2.00000 243 -1.1792 2.00000 244 -1.1701 2.00000 245 -1.1405 2.00000 246 -1.0897 2.00000 247 -1.0820 2.00000 248 -1.0536 2.00000 249 -1.0415 2.00000 250 -1.0415 2.00000 251 -1.0377 2.00000 252 -0.9660 2.00000 253 -0.9625 2.00000 254 -0.9588 2.00000 255 -0.9451 2.00000 256 -0.9133 2.00000 257 -0.9029 2.00000 258 -0.8781 2.00000 259 -0.8760 2.00000 260 -0.8678 2.00000 261 -0.8473 2.00000 262 -0.8434 2.00000 263 -0.8287 2.00000 264 -0.8228 2.00000 265 -0.8002 2.00000 266 -0.7925 2.00000 267 -0.7396 2.00000 268 -0.7317 2.00000 269 -0.7093 2.00000 270 -0.7057 2.00000 271 -0.6585 2.00000 272 -0.6429 2.00000 273 -0.6418 2.00000 274 -0.6313 2.00000 275 -0.5692 2.00000 276 -0.5499 2.00000 277 -0.5488 2.00000 278 -0.5422 2.00000 279 -0.3615 2.00000 280 -0.3472 2.00000 281 4.6666 0.00000 282 5.7960 0.00000 283 6.0168 0.00000 284 6.3090 0.00000 285 6.4233 0.00000 286 6.6028 0.00000 287 6.6480 0.00000 288 6.7202 0.00000 289 6.8728 0.00000 290 6.9439 0.00000 291 7.0747 0.00000 292 7.1259 0.00000 293 7.1526 0.00000 294 7.2224 0.00000 295 7.3135 0.00000 296 7.3291 0.00000 297 7.3745 0.00000 298 7.4515 0.00000 299 7.6032 0.00000 300 7.6631 0.00000 301 7.6839 0.00000 302 7.7035 0.00000 303 7.7719 0.00000 304 7.7797 0.00000 305 7.7921 0.00000 306 7.8160 0.00000 307 7.8394 0.00000 308 7.9247 0.00000 309 7.9351 0.00000 310 8.0085 0.00000 311 8.0184 0.00000 312 8.0420 0.00000 313 8.0689 0.00000 314 8.1081 0.00000 315 8.1562 0.00000 316 8.1642 0.00000 317 8.1750 0.00000 318 8.1885 0.00000 319 8.2137 0.00000 320 8.2773 0.00000 321 8.2783 0.00000 322 8.2896 0.00000 323 8.3409 0.00000 324 8.4387 0.00000 325 8.4390 0.00000 326 8.4411 0.00000 327 8.4901 0.00000 328 8.5037 0.00000 329 8.5346 0.00000 330 8.6163 0.00000 331 8.6736 0.00000 332 8.6888 0.00000 333 8.6964 0.00000 334 8.7051 0.00000 335 8.7263 0.00000 336 8.7841 0.00000 337 8.7990 0.00000 338 8.8123 0.00000 339 8.9298 0.00000 340 8.9363 0.00000 341 8.9535 0.00000 342 8.9790 0.00000 343 9.0117 0.00000 344 9.0212 0.00000 345 9.0330 0.00000 346 9.0552 0.00000 347 9.1321 0.00000 348 9.1725 0.00000 349 9.1915 0.00000 350 9.2202 0.00000 351 9.2348 0.00000 352 9.2505 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9636 2.00000 2 -27.9636 2.00000 3 -27.6506 2.00000 4 -27.6506 2.00000 5 -27.5492 2.00000 6 -27.5492 2.00000 7 -27.5428 2.00000 8 -27.5428 2.00000 9 -23.4654 2.00000 10 -23.4575 2.00000 11 -23.3994 2.00000 12 -23.3945 2.00000 13 -23.1391 2.00000 14 -23.1325 2.00000 15 -23.0779 2.00000 16 -23.0743 2.00000 17 -19.9797 2.00000 18 -19.9428 2.00000 19 -19.9256 2.00000 20 -19.8854 2.00000 21 -19.7674 2.00000 22 -19.7459 2.00000 23 -19.7323 2.00000 24 -19.7288 2.00000 25 -19.6856 2.00000 26 -19.6587 2.00000 27 -19.6368 2.00000 28 -19.6355 2.00000 29 -19.5604 2.00000 30 -19.5513 2.00000 31 -19.5436 2.00000 32 -19.5371 2.00000 33 -19.5293 2.00000 34 -19.5236 2.00000 35 -19.4804 2.00000 36 -19.4799 2.00000 37 -19.3032 2.00000 38 -19.2736 2.00000 39 -19.2282 2.00000 40 -19.2191 2.00000 41 -19.2149 2.00000 42 -19.2018 2.00000 43 -19.1918 2.00000 44 -19.1800 2.00000 45 -19.1745 2.00000 46 -19.1723 2.00000 47 -19.1090 2.00000 48 -19.1023 2.00000 49 -19.0808 2.00000 50 -19.0541 2.00000 51 -18.9701 2.00000 52 -18.9398 2.00000 53 -18.9364 2.00000 54 -18.9315 2.00000 55 -18.8860 2.00000 56 -18.8733 2.00000 57 -18.8731 2.00000 58 -18.8707 2.00000 59 -18.8411 2.00000 60 -18.8164 2.00000 61 -18.7832 2.00000 62 -18.7548 2.00000 63 -13.4175 2.00000 64 -13.4174 2.00000 65 -12.8429 2.00000 66 -12.8423 2.00000 67 -12.7917 2.00000 68 -12.7912 2.00000 69 -12.7050 2.00000 70 -12.7045 2.00000 71 -11.4780 2.00000 72 -11.4776 2.00000 73 -11.4697 2.00000 74 -11.4688 2.00000 75 -11.4386 2.00000 76 -11.4384 2.00000 77 -11.1852 2.00000 78 -11.1850 2.00000 79 -11.1626 2.00000 80 -11.1625 2.00000 81 -11.1512 2.00000 82 -11.1510 2.00000 83 -11.1288 2.00000 84 -11.1286 2.00000 85 -11.0977 2.00000 86 -11.0977 2.00000 87 -11.0670 2.00000 88 -11.0669 2.00000 89 -11.0450 2.00000 90 -11.0446 2.00000 91 -11.0398 2.00000 92 -11.0396 2.00000 93 -11.0278 2.00000 94 -11.0278 2.00000 95 -9.4656 2.00000 96 -9.3227 2.00000 97 -9.2589 2.00000 98 -9.1280 2.00000 99 -9.0103 2.00000 100 -8.8799 2.00000 101 -8.7884 2.00000 102 -8.6727 2.00000 103 -8.0366 2.00000 104 -7.9128 2.00000 105 -7.8530 2.00000 106 -7.7091 2.00000 107 -7.6864 2.00000 108 -7.6661 2.00000 109 -7.6216 2.00000 110 -7.6199 2.00000 111 -7.5501 2.00000 112 -7.5413 2.00000 113 -7.4598 2.00000 114 -7.4276 2.00000 115 -7.4181 2.00000 116 -7.4087 2.00000 117 -7.3814 2.00000 118 -7.3742 2.00000 119 -7.3000 2.00000 120 -7.2908 2.00000 121 -7.2555 2.00000 122 -7.2143 2.00000 123 -7.1589 2.00000 124 -7.0839 2.00000 125 -7.0131 2.00000 126 -7.0015 2.00000 127 -6.9736 2.00000 128 -6.9347 2.00000 129 -6.7394 2.00000 130 -6.7251 2.00000 131 -6.6865 2.00000 132 -6.6503 2.00000 133 -6.6071 2.00000 134 -6.5814 2.00000 135 -6.5525 2.00000 136 -6.5171 2.00000 137 -6.4224 2.00000 138 -6.3614 2.00000 139 -6.3441 2.00000 140 -6.2404 2.00000 141 -6.2282 2.00000 142 -6.2075 2.00000 143 -6.0886 2.00000 144 -6.0864 2.00000 145 -5.9535 2.00000 146 -5.9363 2.00000 147 -5.7473 2.00000 148 -5.7241 2.00000 149 -5.3278 2.00000 150 -5.3090 2.00000 151 -5.1743 2.00000 152 -5.1197 2.00000 153 -4.9082 2.00000 154 -4.8918 2.00000 155 -4.8544 2.00000 156 -4.7962 2.00000 157 -4.7620 2.00000 158 -4.7196 2.00000 159 -4.5845 2.00000 160 -4.5734 2.00000 161 -4.5283 2.00000 162 -4.5102 2.00000 163 -4.4321 2.00000 164 -4.4203 2.00000 165 -4.3267 2.00000 166 -4.3251 2.00000 167 -4.1512 2.00000 168 -4.1261 2.00000 169 -3.8262 2.00000 170 -3.7704 2.00000 171 -3.7189 2.00000 172 -3.6943 2.00000 173 -3.6404 2.00000 174 -3.6060 2.00000 175 -3.5623 2.00000 176 -3.5231 2.00000 177 -3.4703 2.00000 178 -3.4561 2.00000 179 -3.4059 2.00000 180 -3.3865 2.00000 181 -3.2695 2.00000 182 -3.2619 2.00000 183 -3.2355 2.00000 184 -3.2346 2.00000 185 -3.1890 2.00000 186 -3.1772 2.00000 187 -3.1724 2.00000 188 -3.1690 2.00000 189 -3.1335 2.00000 190 -3.1060 2.00000 191 -3.0680 2.00000 192 -2.9843 2.00000 193 -2.9785 2.00000 194 -2.9498 2.00000 195 -2.9263 2.00000 196 -2.8997 2.00000 197 -2.8787 2.00000 198 -2.8360 2.00000 199 -2.8035 2.00000 200 -2.7440 2.00000 201 -2.7137 2.00000 202 -2.7041 2.00000 203 -2.5851 2.00000 204 -2.5720 2.00000 205 -2.5579 2.00000 206 -2.5456 2.00000 207 -2.5279 2.00000 208 -2.5124 2.00000 209 -2.4219 2.00000 210 -2.3872 2.00000 211 -2.3104 2.00000 212 -2.3096 2.00000 213 -2.2469 2.00000 214 -2.2426 2.00000 215 -2.2120 2.00000 216 -2.1979 2.00000 217 -2.1587 2.00000 218 -2.1254 2.00000 219 -2.1236 2.00000 220 -1.9986 2.00000 221 -1.9863 2.00000 222 -1.9493 2.00000 223 -1.9041 2.00000 224 -1.7820 2.00000 225 -1.7810 2.00000 226 -1.7729 2.00000 227 -1.7248 2.00000 228 -1.7146 2.00000 229 -1.5753 2.00000 230 -1.5736 2.00000 231 -1.5289 2.00000 232 -1.5230 2.00000 233 -1.5090 2.00000 234 -1.4567 2.00000 235 -1.4030 2.00000 236 -1.3970 2.00000 237 -1.3254 2.00000 238 -1.2677 2.00000 239 -1.2642 2.00000 240 -1.2085 2.00000 241 -1.2060 2.00000 242 -1.1860 2.00000 243 -1.1733 2.00000 244 -1.1586 2.00000 245 -1.1307 2.00000 246 -1.1113 2.00000 247 -1.0969 2.00000 248 -1.0752 2.00000 249 -1.0371 2.00000 250 -1.0155 2.00000 251 -1.0100 2.00000 252 -1.0008 2.00000 253 -0.9821 2.00000 254 -0.9615 2.00000 255 -0.9290 2.00000 256 -0.9252 2.00000 257 -0.9101 2.00000 258 -0.8943 2.00000 259 -0.8779 2.00000 260 -0.8570 2.00000 261 -0.8507 2.00000 262 -0.8269 2.00000 263 -0.8127 2.00000 264 -0.7860 2.00000 265 -0.7859 2.00000 266 -0.7704 2.00000 267 -0.7678 2.00000 268 -0.7487 2.00000 269 -0.7184 2.00000 270 -0.7129 2.00000 271 -0.6814 2.00000 272 -0.6496 2.00000 273 -0.6483 2.00000 274 -0.6211 2.00000 275 -0.5740 2.00000 276 -0.5627 2.00000 277 -0.5560 2.00000 278 -0.4933 2.00000 279 -0.3693 2.00000 280 -0.3590 2.00000 281 5.0255 0.00000 282 5.1817 0.00000 283 6.1120 0.00000 284 6.2068 0.00000 285 6.4404 0.00000 286 6.6335 0.00000 287 6.6547 0.00000 288 6.7731 0.00000 289 6.9264 0.00000 290 7.0281 0.00000 291 7.1190 0.00000 292 7.2073 0.00000 293 7.2777 0.00000 294 7.3088 0.00000 295 7.3227 0.00000 296 7.3627 0.00000 297 7.3950 0.00000 298 7.5155 0.00000 299 7.5690 0.00000 300 7.5717 0.00000 301 7.6458 0.00000 302 7.6471 0.00000 303 7.7222 0.00000 304 7.7638 0.00000 305 7.7951 0.00000 306 7.8015 0.00000 307 7.8863 0.00000 308 7.9223 0.00000 309 7.9259 0.00000 310 7.9566 0.00000 311 7.9731 0.00000 312 8.0148 0.00000 313 8.0588 0.00000 314 8.0621 0.00000 315 8.0878 0.00000 316 8.1151 0.00000 317 8.1579 0.00000 318 8.2099 0.00000 319 8.2207 0.00000 320 8.2596 0.00000 321 8.3271 0.00000 322 8.3379 0.00000 323 8.3674 0.00000 324 8.4116 0.00000 325 8.4467 0.00000 326 8.4746 0.00000 327 8.5006 0.00000 328 8.5089 0.00000 329 8.5428 0.00000 330 8.5471 0.00000 331 8.5711 0.00000 332 8.6543 0.00000 333 8.6621 0.00000 334 8.7167 0.00000 335 8.7407 0.00000 336 8.8002 0.00000 337 8.8010 0.00000 338 8.8631 0.00000 339 8.8641 0.00000 340 8.9410 0.00000 341 8.9520 0.00000 342 8.9982 0.00000 343 8.9988 0.00000 344 9.0318 0.00000 345 9.0350 0.00000 346 9.0527 0.00000 347 9.1460 0.00000 348 9.1824 0.00000 349 9.1988 0.00000 350 9.2184 0.00000 351 9.2257 0.00000 352 9.2606 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9636 2.00000 2 -27.9636 2.00000 3 -27.6506 2.00000 4 -27.6505 2.00000 5 -27.5493 2.00000 6 -27.5492 2.00000 7 -27.5429 2.00000 8 -27.5427 2.00000 9 -23.4646 2.00000 10 -23.4583 2.00000 11 -23.4003 2.00000 12 -23.3937 2.00000 13 -23.1396 2.00000 14 -23.1320 2.00000 15 -23.0774 2.00000 16 -23.0749 2.00000 17 -19.9803 2.00000 18 -19.9422 2.00000 19 -19.9258 2.00000 20 -19.8849 2.00000 21 -19.7641 2.00000 22 -19.7464 2.00000 23 -19.7333 2.00000 24 -19.7312 2.00000 25 -19.6862 2.00000 26 -19.6573 2.00000 27 -19.6386 2.00000 28 -19.6363 2.00000 29 -19.5609 2.00000 30 -19.5499 2.00000 31 -19.5452 2.00000 32 -19.5314 2.00000 33 -19.5298 2.00000 34 -19.5273 2.00000 35 -19.4800 2.00000 36 -19.4800 2.00000 37 -19.2997 2.00000 38 -19.2756 2.00000 39 -19.2335 2.00000 40 -19.2197 2.00000 41 -19.2136 2.00000 42 -19.2029 2.00000 43 -19.1934 2.00000 44 -19.1765 2.00000 45 -19.1754 2.00000 46 -19.1720 2.00000 47 -19.1065 2.00000 48 -19.0996 2.00000 49 -19.0761 2.00000 50 -19.0616 2.00000 51 -18.9707 2.00000 52 -18.9390 2.00000 53 -18.9365 2.00000 54 -18.9323 2.00000 55 -18.8868 2.00000 56 -18.8727 2.00000 57 -18.8718 2.00000 58 -18.8714 2.00000 59 -18.8413 2.00000 60 -18.8163 2.00000 61 -18.7833 2.00000 62 -18.7549 2.00000 63 -13.4182 2.00000 64 -13.4167 2.00000 65 -12.8455 2.00000 66 -12.8397 2.00000 67 -12.7926 2.00000 68 -12.7899 2.00000 69 -12.7066 2.00000 70 -12.7030 2.00000 71 -11.4783 2.00000 72 -11.4774 2.00000 73 -11.4695 2.00000 74 -11.4689 2.00000 75 -11.4387 2.00000 76 -11.4384 2.00000 77 -11.1869 2.00000 78 -11.1828 2.00000 79 -11.1625 2.00000 80 -11.1585 2.00000 81 -11.1562 2.00000 82 -11.1519 2.00000 83 -11.1314 2.00000 84 -11.1244 2.00000 85 -11.0999 2.00000 86 -11.0969 2.00000 87 -11.0692 2.00000 88 -11.0648 2.00000 89 -11.0475 2.00000 90 -11.0412 2.00000 91 -11.0403 2.00000 92 -11.0394 2.00000 93 -11.0291 2.00000 94 -11.0269 2.00000 95 -9.4752 2.00000 96 -9.2923 2.00000 97 -9.2633 2.00000 98 -9.1125 2.00000 99 -9.0409 2.00000 100 -8.8649 2.00000 101 -8.8530 2.00000 102 -8.6179 2.00000 103 -8.0412 2.00000 104 -7.9003 2.00000 105 -7.8588 2.00000 106 -7.7192 2.00000 107 -7.7040 2.00000 108 -7.6630 2.00000 109 -7.6268 2.00000 110 -7.6058 2.00000 111 -7.5954 2.00000 112 -7.4663 2.00000 113 -7.4574 2.00000 114 -7.4350 2.00000 115 -7.4336 2.00000 116 -7.4134 2.00000 117 -7.3764 2.00000 118 -7.3440 2.00000 119 -7.2931 2.00000 120 -7.2782 2.00000 121 -7.2555 2.00000 122 -7.2512 2.00000 123 -7.1992 2.00000 124 -7.0851 2.00000 125 -7.0152 2.00000 126 -6.9741 2.00000 127 -6.9733 2.00000 128 -6.8864 2.00000 129 -6.8157 2.00000 130 -6.7616 2.00000 131 -6.6452 2.00000 132 -6.6316 2.00000 133 -6.6070 2.00000 134 -6.5691 2.00000 135 -6.5402 2.00000 136 -6.5301 2.00000 137 -6.4260 2.00000 138 -6.3601 2.00000 139 -6.3598 2.00000 140 -6.2355 2.00000 141 -6.2261 2.00000 142 -6.2007 2.00000 143 -6.0982 2.00000 144 -6.0802 2.00000 145 -5.9638 2.00000 146 -5.9233 2.00000 147 -5.7378 2.00000 148 -5.7346 2.00000 149 -5.3569 2.00000 150 -5.2597 2.00000 151 -5.1964 2.00000 152 -5.1161 2.00000 153 -4.9315 2.00000 154 -4.8996 2.00000 155 -4.8083 2.00000 156 -4.8012 2.00000 157 -4.7743 2.00000 158 -4.6764 2.00000 159 -4.6394 2.00000 160 -4.5628 2.00000 161 -4.5084 2.00000 162 -4.5016 2.00000 163 -4.4966 2.00000 164 -4.3681 2.00000 165 -4.3402 2.00000 166 -4.3325 2.00000 167 -4.1569 2.00000 168 -4.1208 2.00000 169 -3.8412 2.00000 170 -3.7455 2.00000 171 -3.7411 2.00000 172 -3.6901 2.00000 173 -3.6378 2.00000 174 -3.6283 2.00000 175 -3.5233 2.00000 176 -3.5090 2.00000 177 -3.5019 2.00000 178 -3.4191 2.00000 179 -3.4138 2.00000 180 -3.4069 2.00000 181 -3.2968 2.00000 182 -3.2722 2.00000 183 -3.2359 2.00000 184 -3.2276 2.00000 185 -3.1993 2.00000 186 -3.1750 2.00000 187 -3.1647 2.00000 188 -3.1556 2.00000 189 -3.1090 2.00000 190 -3.1029 2.00000 191 -3.0752 2.00000 192 -3.0087 2.00000 193 -2.9943 2.00000 194 -2.9378 2.00000 195 -2.9154 2.00000 196 -2.8872 2.00000 197 -2.8704 2.00000 198 -2.8212 2.00000 199 -2.7930 2.00000 200 -2.7415 2.00000 201 -2.7313 2.00000 202 -2.6825 2.00000 203 -2.5882 2.00000 204 -2.5817 2.00000 205 -2.5636 2.00000 206 -2.5525 2.00000 207 -2.5375 2.00000 208 -2.4952 2.00000 209 -2.4330 2.00000 210 -2.3864 2.00000 211 -2.3333 2.00000 212 -2.2776 2.00000 213 -2.2519 2.00000 214 -2.2412 2.00000 215 -2.2033 2.00000 216 -2.2014 2.00000 217 -2.1880 2.00000 218 -2.1195 2.00000 219 -2.0638 2.00000 220 -2.0162 2.00000 221 -1.9802 2.00000 222 -1.9592 2.00000 223 -1.9207 2.00000 224 -1.7938 2.00000 225 -1.7713 2.00000 226 -1.7693 2.00000 227 -1.7639 2.00000 228 -1.7005 2.00000 229 -1.5802 2.00000 230 -1.5594 2.00000 231 -1.5289 2.00000 232 -1.5170 2.00000 233 -1.5117 2.00000 234 -1.4519 2.00000 235 -1.4016 2.00000 236 -1.3916 2.00000 237 -1.3344 2.00000 238 -1.2621 2.00000 239 -1.2600 2.00000 240 -1.2417 2.00000 241 -1.2180 2.00000 242 -1.1868 2.00000 243 -1.1683 2.00000 244 -1.1657 2.00000 245 -1.1202 2.00000 246 -1.1109 2.00000 247 -1.0691 2.00000 248 -1.0619 2.00000 249 -1.0555 2.00000 250 -1.0397 2.00000 251 -1.0052 2.00000 252 -0.9933 2.00000 253 -0.9671 2.00000 254 -0.9484 2.00000 255 -0.9445 2.00000 256 -0.9135 2.00000 257 -0.9014 2.00000 258 -0.8842 2.00000 259 -0.8787 2.00000 260 -0.8784 2.00000 261 -0.8618 2.00000 262 -0.8450 2.00000 263 -0.8297 2.00000 264 -0.7960 2.00000 265 -0.7767 2.00000 266 -0.7754 2.00000 267 -0.7623 2.00000 268 -0.7218 2.00000 269 -0.7118 2.00000 270 -0.6925 2.00000 271 -0.6805 2.00000 272 -0.6686 2.00000 273 -0.6521 2.00000 274 -0.6204 2.00000 275 -0.5862 2.00000 276 -0.5623 2.00000 277 -0.5578 2.00000 278 -0.4947 2.00000 279 -0.3652 2.00000 280 -0.3527 2.00000 281 5.2129 0.00000 282 5.4072 0.00000 283 5.4453 0.00000 284 5.9930 0.00000 285 6.5749 0.00000 286 6.6576 0.00000 287 6.8762 0.00000 288 6.9411 0.00000 289 6.9804 0.00000 290 7.0971 0.00000 291 7.1285 0.00000 292 7.1503 0.00000 293 7.2888 0.00000 294 7.3630 0.00000 295 7.3717 0.00000 296 7.3825 0.00000 297 7.4011 0.00000 298 7.4473 0.00000 299 7.4522 0.00000 300 7.5505 0.00000 301 7.5989 0.00000 302 7.7382 0.00000 303 7.7531 0.00000 304 7.7817 0.00000 305 7.8093 0.00000 306 7.8464 0.00000 307 7.8679 0.00000 308 7.9059 0.00000 309 7.9073 0.00000 310 7.9600 0.00000 311 7.9976 0.00000 312 8.0069 0.00000 313 8.0385 0.00000 314 8.0602 0.00000 315 8.0865 0.00000 316 8.0944 0.00000 317 8.1469 0.00000 318 8.1576 0.00000 319 8.1850 0.00000 320 8.2554 0.00000 321 8.2560 0.00000 322 8.2816 0.00000 323 8.4073 0.00000 324 8.4133 0.00000 325 8.4418 0.00000 326 8.4791 0.00000 327 8.5045 0.00000 328 8.5228 0.00000 329 8.5588 0.00000 330 8.5863 0.00000 331 8.6432 0.00000 332 8.7014 0.00000 333 8.7226 0.00000 334 8.7346 0.00000 335 8.7521 0.00000 336 8.7770 0.00000 337 8.7985 0.00000 338 8.8037 0.00000 339 8.8321 0.00000 340 8.8547 0.00000 341 8.9108 0.00000 342 8.9224 0.00000 343 8.9326 0.00000 344 9.0325 0.00000 345 9.0628 0.00000 346 9.0667 0.00000 347 9.0755 0.00000 348 9.1147 0.00000 349 9.1570 0.00000 350 9.1998 0.00000 351 9.2473 0.00000 352 9.2486 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9636 2.00000 2 -27.9636 2.00000 3 -27.6506 2.00000 4 -27.6505 2.00000 5 -27.5492 2.00000 6 -27.5492 2.00000 7 -27.5429 2.00000 8 -27.5428 2.00000 9 -23.4658 2.00000 10 -23.4563 2.00000 11 -23.3983 2.00000 12 -23.3952 2.00000 13 -23.1388 2.00000 14 -23.1334 2.00000 15 -23.0786 2.00000 16 -23.0738 2.00000 17 -19.9884 2.00000 18 -19.9540 2.00000 19 -19.9186 2.00000 20 -19.8729 2.00000 21 -19.7628 2.00000 22 -19.7571 2.00000 23 -19.7262 2.00000 24 -19.7251 2.00000 25 -19.6790 2.00000 26 -19.6654 2.00000 27 -19.6350 2.00000 28 -19.6326 2.00000 29 -19.5739 2.00000 30 -19.5660 2.00000 31 -19.5358 2.00000 32 -19.5333 2.00000 33 -19.5329 2.00000 34 -19.5036 2.00000 35 -19.4839 2.00000 36 -19.4778 2.00000 37 -19.3013 2.00000 38 -19.2702 2.00000 39 -19.2239 2.00000 40 -19.2226 2.00000 41 -19.2120 2.00000 42 -19.2002 2.00000 43 -19.1909 2.00000 44 -19.1855 2.00000 45 -19.1740 2.00000 46 -19.1634 2.00000 47 -19.1099 2.00000 48 -19.0976 2.00000 49 -19.0961 2.00000 50 -19.0528 2.00000 51 -18.9691 2.00000 52 -18.9426 2.00000 53 -18.9366 2.00000 54 -18.9341 2.00000 55 -18.8854 2.00000 56 -18.8749 2.00000 57 -18.8744 2.00000 58 -18.8735 2.00000 59 -18.8403 2.00000 60 -18.8155 2.00000 61 -18.7832 2.00000 62 -18.7548 2.00000 63 -13.4206 2.00000 64 -13.4202 2.00000 65 -12.8474 2.00000 66 -12.8417 2.00000 67 -12.7833 2.00000 68 -12.7819 2.00000 69 -12.7069 2.00000 70 -12.7023 2.00000 71 -11.4788 2.00000 72 -11.4782 2.00000 73 -11.4705 2.00000 74 -11.4685 2.00000 75 -11.4425 2.00000 76 -11.4419 2.00000 77 -11.1869 2.00000 78 -11.1825 2.00000 79 -11.1633 2.00000 80 -11.1578 2.00000 81 -11.1551 2.00000 82 -11.1524 2.00000 83 -11.1323 2.00000 84 -11.1257 2.00000 85 -11.1002 2.00000 86 -11.0958 2.00000 87 -11.0691 2.00000 88 -11.0647 2.00000 89 -11.0461 2.00000 90 -11.0420 2.00000 91 -11.0411 2.00000 92 -11.0400 2.00000 93 -11.0294 2.00000 94 -11.0262 2.00000 95 -9.4349 2.00000 96 -9.2431 2.00000 97 -9.2303 2.00000 98 -9.0995 2.00000 99 -9.0447 2.00000 100 -8.8972 2.00000 101 -8.8884 2.00000 102 -8.7292 2.00000 103 -8.0107 2.00000 104 -7.9405 2.00000 105 -7.9115 2.00000 106 -7.7005 2.00000 107 -7.6966 2.00000 108 -7.6845 2.00000 109 -7.6254 2.00000 110 -7.5903 2.00000 111 -7.5840 2.00000 112 -7.4946 2.00000 113 -7.4818 2.00000 114 -7.4471 2.00000 115 -7.4259 2.00000 116 -7.4089 2.00000 117 -7.3829 2.00000 118 -7.3338 2.00000 119 -7.3084 2.00000 120 -7.2924 2.00000 121 -7.2611 2.00000 122 -7.1811 2.00000 123 -7.1686 2.00000 124 -7.0903 2.00000 125 -7.0502 2.00000 126 -6.9442 2.00000 127 -6.9071 2.00000 128 -6.8956 2.00000 129 -6.7601 2.00000 130 -6.7221 2.00000 131 -6.6932 2.00000 132 -6.6511 2.00000 133 -6.5863 2.00000 134 -6.5795 2.00000 135 -6.5527 2.00000 136 -6.5131 2.00000 137 -6.3959 2.00000 138 -6.3438 2.00000 139 -6.2959 2.00000 140 -6.2786 2.00000 141 -6.2741 2.00000 142 -6.1605 2.00000 143 -6.1412 2.00000 144 -6.1305 2.00000 145 -5.9534 2.00000 146 -5.9346 2.00000 147 -5.7518 2.00000 148 -5.7109 2.00000 149 -5.3446 2.00000 150 -5.2728 2.00000 151 -5.1271 2.00000 152 -5.1102 2.00000 153 -4.9710 2.00000 154 -4.8816 2.00000 155 -4.8211 2.00000 156 -4.8151 2.00000 157 -4.8029 2.00000 158 -4.6580 2.00000 159 -4.6191 2.00000 160 -4.5817 2.00000 161 -4.5534 2.00000 162 -4.5278 2.00000 163 -4.4565 2.00000 164 -4.3629 2.00000 165 -4.3198 2.00000 166 -4.2861 2.00000 167 -4.2247 2.00000 168 -4.2011 2.00000 169 -3.8142 2.00000 170 -3.7978 2.00000 171 -3.7690 2.00000 172 -3.6484 2.00000 173 -3.6095 2.00000 174 -3.5706 2.00000 175 -3.4946 2.00000 176 -3.4563 2.00000 177 -3.4128 2.00000 178 -3.3616 2.00000 179 -3.3594 2.00000 180 -3.3189 2.00000 181 -3.3139 2.00000 182 -3.2610 2.00000 183 -3.2130 2.00000 184 -3.2098 2.00000 185 -3.1883 2.00000 186 -3.1828 2.00000 187 -3.1553 2.00000 188 -3.1487 2.00000 189 -3.1244 2.00000 190 -3.1105 2.00000 191 -3.0773 2.00000 192 -3.0613 2.00000 193 -3.0349 2.00000 194 -2.9754 2.00000 195 -2.9518 2.00000 196 -2.9155 2.00000 197 -2.9031 2.00000 198 -2.8717 2.00000 199 -2.8125 2.00000 200 -2.7818 2.00000 201 -2.7419 2.00000 202 -2.6698 2.00000 203 -2.6383 2.00000 204 -2.6186 2.00000 205 -2.6182 2.00000 206 -2.6070 2.00000 207 -2.5426 2.00000 208 -2.5301 2.00000 209 -2.4060 2.00000 210 -2.3936 2.00000 211 -2.3216 2.00000 212 -2.2901 2.00000 213 -2.2456 2.00000 214 -2.2369 2.00000 215 -2.1977 2.00000 216 -2.1923 2.00000 217 -2.1437 2.00000 218 -2.0235 2.00000 219 -2.0122 2.00000 220 -2.0012 2.00000 221 -1.9699 2.00000 222 -1.9494 2.00000 223 -1.8881 2.00000 224 -1.7994 2.00000 225 -1.7644 2.00000 226 -1.7581 2.00000 227 -1.7404 2.00000 228 -1.7352 2.00000 229 -1.5532 2.00000 230 -1.5489 2.00000 231 -1.5273 2.00000 232 -1.5230 2.00000 233 -1.5129 2.00000 234 -1.4745 2.00000 235 -1.4283 2.00000 236 -1.4042 2.00000 237 -1.3222 2.00000 238 -1.2958 2.00000 239 -1.2614 2.00000 240 -1.2123 2.00000 241 -1.1934 2.00000 242 -1.1732 2.00000 243 -1.1710 2.00000 244 -1.1688 2.00000 245 -1.1427 2.00000 246 -1.1036 2.00000 247 -1.0758 2.00000 248 -1.0480 2.00000 249 -1.0371 2.00000 250 -1.0349 2.00000 251 -0.9997 2.00000 252 -0.9873 2.00000 253 -0.9646 2.00000 254 -0.9509 2.00000 255 -0.9359 2.00000 256 -0.9148 2.00000 257 -0.9077 2.00000 258 -0.9012 2.00000 259 -0.8871 2.00000 260 -0.8845 2.00000 261 -0.8669 2.00000 262 -0.8585 2.00000 263 -0.8427 2.00000 264 -0.8183 2.00000 265 -0.7995 2.00000 266 -0.7899 2.00000 267 -0.7465 2.00000 268 -0.7459 2.00000 269 -0.7286 2.00000 270 -0.7164 2.00000 271 -0.7097 2.00000 272 -0.6537 2.00000 273 -0.6512 2.00000 274 -0.6384 2.00000 275 -0.5739 2.00000 276 -0.5710 2.00000 277 -0.5463 2.00000 278 -0.5425 2.00000 279 -0.3650 2.00000 280 -0.3390 2.00000 281 5.2463 0.00000 282 5.4634 0.00000 283 6.2362 0.00000 284 6.2434 0.00000 285 6.3537 0.00000 286 6.4536 0.00000 287 6.5987 0.00000 288 6.7912 0.00000 289 6.8081 0.00000 290 6.8812 0.00000 291 7.0338 0.00000 292 7.0786 0.00000 293 7.1227 0.00000 294 7.1600 0.00000 295 7.2838 0.00000 296 7.3334 0.00000 297 7.3340 0.00000 298 7.3401 0.00000 299 7.3795 0.00000 300 7.6179 0.00000 301 7.6191 0.00000 302 7.6304 0.00000 303 7.7268 0.00000 304 7.7851 0.00000 305 7.7882 0.00000 306 7.8372 0.00000 307 7.8762 0.00000 308 7.9466 0.00000 309 7.9649 0.00000 310 8.0445 0.00000 311 8.0521 0.00000 312 8.0648 0.00000 313 8.0755 0.00000 314 8.0879 0.00000 315 8.1266 0.00000 316 8.2013 0.00000 317 8.2306 0.00000 318 8.2466 0.00000 319 8.2610 0.00000 320 8.2958 0.00000 321 8.3364 0.00000 322 8.4088 0.00000 323 8.4189 0.00000 324 8.4364 0.00000 325 8.4889 0.00000 326 8.5130 0.00000 327 8.5396 0.00000 328 8.5804 0.00000 329 8.5837 0.00000 330 8.5938 0.00000 331 8.6055 0.00000 332 8.7627 0.00000 333 8.7706 0.00000 334 8.7806 0.00000 335 8.7934 0.00000 336 8.8017 0.00000 337 8.8401 0.00000 338 8.8825 0.00000 339 8.9110 0.00000 340 8.9133 0.00000 341 8.9215 0.00000 342 8.9505 0.00000 343 8.9846 0.00000 344 8.9885 0.00000 345 9.0834 0.00000 346 9.0873 0.00000 347 9.1098 0.00000 348 9.1226 0.00000 349 9.1332 0.00000 350 9.1335 0.00000 351 9.2381 0.00000 352 9.2876 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9636 2.00000 2 -27.9636 2.00000 3 -27.6506 2.00000 4 -27.6506 2.00000 5 -27.5492 2.00000 6 -27.5492 2.00000 7 -27.5428 2.00000 8 -27.5428 2.00000 9 -23.4651 2.00000 10 -23.4572 2.00000 11 -23.3993 2.00000 12 -23.3943 2.00000 13 -23.1394 2.00000 14 -23.1329 2.00000 15 -23.0781 2.00000 16 -23.0744 2.00000 17 -19.9883 2.00000 18 -19.9544 2.00000 19 -19.9186 2.00000 20 -19.8735 2.00000 21 -19.7597 2.00000 22 -19.7556 2.00000 23 -19.7290 2.00000 24 -19.7275 2.00000 25 -19.6772 2.00000 26 -19.6658 2.00000 27 -19.6362 2.00000 28 -19.6344 2.00000 29 -19.5706 2.00000 30 -19.5681 2.00000 31 -19.5392 2.00000 32 -19.5336 2.00000 33 -19.5280 2.00000 34 -19.5074 2.00000 35 -19.4811 2.00000 36 -19.4785 2.00000 37 -19.2981 2.00000 38 -19.2730 2.00000 39 -19.2282 2.00000 40 -19.2185 2.00000 41 -19.2139 2.00000 42 -19.2012 2.00000 43 -19.1932 2.00000 44 -19.1832 2.00000 45 -19.1737 2.00000 46 -19.1646 2.00000 47 -19.1051 2.00000 48 -19.1023 2.00000 49 -19.0869 2.00000 50 -19.0588 2.00000 51 -18.9705 2.00000 52 -18.9427 2.00000 53 -18.9357 2.00000 54 -18.9345 2.00000 55 -18.8862 2.00000 56 -18.8757 2.00000 57 -18.8741 2.00000 58 -18.8719 2.00000 59 -18.8405 2.00000 60 -18.8156 2.00000 61 -18.7832 2.00000 62 -18.7550 2.00000 63 -13.4206 2.00000 64 -13.4202 2.00000 65 -12.8448 2.00000 66 -12.8445 2.00000 67 -12.7829 2.00000 68 -12.7823 2.00000 69 -12.7045 2.00000 70 -12.7043 2.00000 71 -11.4788 2.00000 72 -11.4785 2.00000 73 -11.4699 2.00000 74 -11.4691 2.00000 75 -11.4424 2.00000 76 -11.4421 2.00000 77 -11.1850 2.00000 78 -11.1850 2.00000 79 -11.1627 2.00000 80 -11.1624 2.00000 81 -11.1513 2.00000 82 -11.1511 2.00000 83 -11.1300 2.00000 84 -11.1299 2.00000 85 -11.0977 2.00000 86 -11.0976 2.00000 87 -11.0668 2.00000 88 -11.0667 2.00000 89 -11.0444 2.00000 90 -11.0441 2.00000 91 -11.0408 2.00000 92 -11.0406 2.00000 93 -11.0277 2.00000 94 -11.0276 2.00000 95 -9.4354 2.00000 96 -9.2421 2.00000 97 -9.2279 2.00000 98 -9.0928 2.00000 99 -9.0473 2.00000 100 -8.9071 2.00000 101 -8.8898 2.00000 102 -8.7249 2.00000 103 -8.0096 2.00000 104 -7.9430 2.00000 105 -7.9093 2.00000 106 -7.7092 2.00000 107 -7.7054 2.00000 108 -7.6612 2.00000 109 -7.6286 2.00000 110 -7.5897 2.00000 111 -7.5629 2.00000 112 -7.5571 2.00000 113 -7.4927 2.00000 114 -7.4276 2.00000 115 -7.4017 2.00000 116 -7.3826 2.00000 117 -7.3743 2.00000 118 -7.3599 2.00000 119 -7.2941 2.00000 120 -7.2834 2.00000 121 -7.2626 2.00000 122 -7.1886 2.00000 123 -7.1817 2.00000 124 -7.0878 2.00000 125 -7.0642 2.00000 126 -6.9369 2.00000 127 -6.8996 2.00000 128 -6.8928 2.00000 129 -6.7592 2.00000 130 -6.7398 2.00000 131 -6.6964 2.00000 132 -6.6778 2.00000 133 -6.5763 2.00000 134 -6.5557 2.00000 135 -6.5439 2.00000 136 -6.5437 2.00000 137 -6.3785 2.00000 138 -6.3071 2.00000 139 -6.3038 2.00000 140 -6.3014 2.00000 141 -6.2698 2.00000 142 -6.1529 2.00000 143 -6.1469 2.00000 144 -6.1413 2.00000 145 -5.9485 2.00000 146 -5.9380 2.00000 147 -5.7397 2.00000 148 -5.7238 2.00000 149 -5.3201 2.00000 150 -5.2834 2.00000 151 -5.1375 2.00000 152 -5.1247 2.00000 153 -4.9269 2.00000 154 -4.9222 2.00000 155 -4.8381 2.00000 156 -4.8032 2.00000 157 -4.7461 2.00000 158 -4.7216 2.00000 159 -4.5847 2.00000 160 -4.5659 2.00000 161 -4.5649 2.00000 162 -4.5385 2.00000 163 -4.4238 2.00000 164 -4.4137 2.00000 165 -4.3183 2.00000 166 -4.2929 2.00000 167 -4.2295 2.00000 168 -4.1963 2.00000 169 -3.8205 2.00000 170 -3.8012 2.00000 171 -3.7600 2.00000 172 -3.6326 2.00000 173 -3.5990 2.00000 174 -3.5938 2.00000 175 -3.5075 2.00000 176 -3.4417 2.00000 177 -3.3909 2.00000 178 -3.3528 2.00000 179 -3.3516 2.00000 180 -3.3489 2.00000 181 -3.3270 2.00000 182 -3.2475 2.00000 183 -3.2281 2.00000 184 -3.2186 2.00000 185 -3.1941 2.00000 186 -3.1770 2.00000 187 -3.1653 2.00000 188 -3.1309 2.00000 189 -3.1173 2.00000 190 -3.1010 2.00000 191 -3.0778 2.00000 192 -3.0493 2.00000 193 -3.0451 2.00000 194 -2.9493 2.00000 195 -2.9485 2.00000 196 -2.9280 2.00000 197 -2.8854 2.00000 198 -2.8606 2.00000 199 -2.7923 2.00000 200 -2.7856 2.00000 201 -2.7433 2.00000 202 -2.7348 2.00000 203 -2.6419 2.00000 204 -2.6373 2.00000 205 -2.6097 2.00000 206 -2.5860 2.00000 207 -2.5455 2.00000 208 -2.5387 2.00000 209 -2.3999 2.00000 210 -2.3685 2.00000 211 -2.3137 2.00000 212 -2.2895 2.00000 213 -2.2555 2.00000 214 -2.2475 2.00000 215 -2.1880 2.00000 216 -2.1750 2.00000 217 -2.1662 2.00000 218 -2.0393 2.00000 219 -2.0347 2.00000 220 -1.9720 2.00000 221 -1.9705 2.00000 222 -1.9472 2.00000 223 -1.8958 2.00000 224 -1.7963 2.00000 225 -1.7729 2.00000 226 -1.7628 2.00000 227 -1.7496 2.00000 228 -1.7400 2.00000 229 -1.5565 2.00000 230 -1.5418 2.00000 231 -1.5314 2.00000 232 -1.5204 2.00000 233 -1.4879 2.00000 234 -1.4730 2.00000 235 -1.4331 2.00000 236 -1.3951 2.00000 237 -1.3274 2.00000 238 -1.3067 2.00000 239 -1.2584 2.00000 240 -1.2099 2.00000 241 -1.1858 2.00000 242 -1.1838 2.00000 243 -1.1701 2.00000 244 -1.1699 2.00000 245 -1.1230 2.00000 246 -1.1204 2.00000 247 -1.0814 2.00000 248 -1.0414 2.00000 249 -1.0408 2.00000 250 -1.0184 2.00000 251 -0.9982 2.00000 252 -0.9950 2.00000 253 -0.9820 2.00000 254 -0.9747 2.00000 255 -0.9485 2.00000 256 -0.9239 2.00000 257 -0.8968 2.00000 258 -0.8879 2.00000 259 -0.8861 2.00000 260 -0.8714 2.00000 261 -0.8572 2.00000 262 -0.8333 2.00000 263 -0.8124 2.00000 264 -0.8122 2.00000 265 -0.7972 2.00000 266 -0.7837 2.00000 267 -0.7799 2.00000 268 -0.7659 2.00000 269 -0.7177 2.00000 270 -0.7155 2.00000 271 -0.7010 2.00000 272 -0.6800 2.00000 273 -0.6477 2.00000 274 -0.6415 2.00000 275 -0.6050 2.00000 276 -0.5727 2.00000 277 -0.5611 2.00000 278 -0.4886 2.00000 279 -0.3649 2.00000 280 -0.3568 2.00000 281 5.4184 0.00000 282 5.6926 0.00000 283 5.8103 0.00000 284 5.8885 0.00000 285 6.4123 0.00000 286 6.4862 0.00000 287 6.6334 0.00000 288 6.7681 0.00000 289 6.7703 0.00000 290 6.9190 0.00000 291 7.0941 0.00000 292 7.1038 0.00000 293 7.1931 0.00000 294 7.2769 0.00000 295 7.3183 0.00000 296 7.3593 0.00000 297 7.3799 0.00000 298 7.4640 0.00000 299 7.5243 0.00000 300 7.5278 0.00000 301 7.6015 0.00000 302 7.6411 0.00000 303 7.6573 0.00000 304 7.7977 0.00000 305 7.8308 0.00000 306 7.8435 0.00000 307 7.9008 0.00000 308 7.9206 0.00000 309 7.9267 0.00000 310 7.9666 0.00000 311 8.0399 0.00000 312 8.0491 0.00000 313 8.0732 0.00000 314 8.1125 0.00000 315 8.1345 0.00000 316 8.1843 0.00000 317 8.2169 0.00000 318 8.2204 0.00000 319 8.2581 0.00000 320 8.2657 0.00000 321 8.3785 0.00000 322 8.3893 0.00000 323 8.4106 0.00000 324 8.4375 0.00000 325 8.4852 0.00000 326 8.4856 0.00000 327 8.5169 0.00000 328 8.5352 0.00000 329 8.5632 0.00000 330 8.5796 0.00000 331 8.6458 0.00000 332 8.6487 0.00000 333 8.6752 0.00000 334 8.7257 0.00000 335 8.7806 0.00000 336 8.8055 0.00000 337 8.8191 0.00000 338 8.8226 0.00000 339 8.8635 0.00000 340 8.9279 0.00000 341 8.9412 0.00000 342 9.0045 0.00000 343 9.0566 0.00000 344 9.0640 0.00000 345 9.1116 0.00000 346 9.1190 0.00000 347 9.1595 0.00000 348 9.1616 0.00000 349 9.1766 0.00000 350 9.1922 0.00000 351 9.2040 0.00000 352 9.2936 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9636 2.00000 2 -27.9636 2.00000 3 -27.6506 2.00000 4 -27.6505 2.00000 5 -27.5492 2.00000 6 -27.5492 2.00000 7 -27.5429 2.00000 8 -27.5428 2.00000 9 -23.4643 2.00000 10 -23.4580 2.00000 11 -23.4002 2.00000 12 -23.3935 2.00000 13 -23.1400 2.00000 14 -23.1323 2.00000 15 -23.0776 2.00000 16 -23.0750 2.00000 17 -19.9888 2.00000 18 -19.9537 2.00000 19 -19.9191 2.00000 20 -19.8727 2.00000 21 -19.7568 2.00000 22 -19.7564 2.00000 23 -19.7333 2.00000 24 -19.7280 2.00000 25 -19.6735 2.00000 26 -19.6660 2.00000 27 -19.6365 2.00000 28 -19.6361 2.00000 29 -19.5709 2.00000 30 -19.5679 2.00000 31 -19.5417 2.00000 32 -19.5294 2.00000 33 -19.5275 2.00000 34 -19.5114 2.00000 35 -19.4812 2.00000 36 -19.4765 2.00000 37 -19.2944 2.00000 38 -19.2750 2.00000 39 -19.2336 2.00000 40 -19.2174 2.00000 41 -19.2135 2.00000 42 -19.2020 2.00000 43 -19.1948 2.00000 44 -19.1801 2.00000 45 -19.1742 2.00000 46 -19.1663 2.00000 47 -19.1056 2.00000 48 -19.0951 2.00000 49 -19.0841 2.00000 50 -19.0644 2.00000 51 -18.9700 2.00000 52 -18.9427 2.00000 53 -18.9365 2.00000 54 -18.9351 2.00000 55 -18.8870 2.00000 56 -18.8766 2.00000 57 -18.8722 2.00000 58 -18.8716 2.00000 59 -18.8405 2.00000 60 -18.8156 2.00000 61 -18.7832 2.00000 62 -18.7552 2.00000 63 -13.4210 2.00000 64 -13.4198 2.00000 65 -12.8471 2.00000 66 -12.8421 2.00000 67 -12.7839 2.00000 68 -12.7810 2.00000 69 -12.7068 2.00000 70 -12.7020 2.00000 71 -11.4788 2.00000 72 -11.4786 2.00000 73 -11.4713 2.00000 74 -11.4676 2.00000 75 -11.4423 2.00000 76 -11.4421 2.00000 77 -11.1869 2.00000 78 -11.1827 2.00000 79 -11.1629 2.00000 80 -11.1587 2.00000 81 -11.1558 2.00000 82 -11.1519 2.00000 83 -11.1332 2.00000 84 -11.1250 2.00000 85 -11.0998 2.00000 86 -11.0968 2.00000 87 -11.0695 2.00000 88 -11.0641 2.00000 89 -11.0463 2.00000 90 -11.0418 2.00000 91 -11.0416 2.00000 92 -11.0397 2.00000 93 -11.0294 2.00000 94 -11.0261 2.00000 95 -9.4358 2.00000 96 -9.2398 2.00000 97 -9.2254 2.00000 98 -9.0838 2.00000 99 -9.0548 2.00000 100 -8.9090 2.00000 101 -8.8981 2.00000 102 -8.7199 2.00000 103 -8.0118 2.00000 104 -7.9409 2.00000 105 -7.9079 2.00000 106 -7.7212 2.00000 107 -7.6900 2.00000 108 -7.6767 2.00000 109 -7.6264 2.00000 110 -7.6012 2.00000 111 -7.5826 2.00000 112 -7.4937 2.00000 113 -7.4928 2.00000 114 -7.4393 2.00000 115 -7.4248 2.00000 116 -7.3892 2.00000 117 -7.3757 2.00000 118 -7.3141 2.00000 119 -7.2982 2.00000 120 -7.2767 2.00000 121 -7.2723 2.00000 122 -7.2099 2.00000 123 -7.1818 2.00000 124 -7.1045 2.00000 125 -7.0477 2.00000 126 -6.9273 2.00000 127 -6.8920 2.00000 128 -6.8807 2.00000 129 -6.7770 2.00000 130 -6.7682 2.00000 131 -6.6850 2.00000 132 -6.6369 2.00000 133 -6.6189 2.00000 134 -6.6179 2.00000 135 -6.5249 2.00000 136 -6.5032 2.00000 137 -6.3580 2.00000 138 -6.3078 2.00000 139 -6.3071 2.00000 140 -6.3003 2.00000 141 -6.2687 2.00000 142 -6.1778 2.00000 143 -6.1404 2.00000 144 -6.1290 2.00000 145 -5.9639 2.00000 146 -5.9186 2.00000 147 -5.7389 2.00000 148 -5.7311 2.00000 149 -5.3356 2.00000 150 -5.2258 2.00000 151 -5.1738 2.00000 152 -5.1208 2.00000 153 -4.9463 2.00000 154 -4.9151 2.00000 155 -4.8415 2.00000 156 -4.7979 2.00000 157 -4.7889 2.00000 158 -4.6552 2.00000 159 -4.6001 2.00000 160 -4.5594 2.00000 161 -4.5545 2.00000 162 -4.5457 2.00000 163 -4.4637 2.00000 164 -4.4008 2.00000 165 -4.3134 2.00000 166 -4.3007 2.00000 167 -4.2251 2.00000 168 -4.2023 2.00000 169 -3.8134 2.00000 170 -3.8009 2.00000 171 -3.7737 2.00000 172 -3.6303 2.00000 173 -3.6185 2.00000 174 -3.5684 2.00000 175 -3.4824 2.00000 176 -3.4316 2.00000 177 -3.3842 2.00000 178 -3.3807 2.00000 179 -3.3475 2.00000 180 -3.3413 2.00000 181 -3.3219 2.00000 182 -3.2714 2.00000 183 -3.2341 2.00000 184 -3.2153 2.00000 185 -3.1766 2.00000 186 -3.1682 2.00000 187 -3.1628 2.00000 188 -3.1303 2.00000 189 -3.1088 2.00000 190 -3.0971 2.00000 191 -3.0867 2.00000 192 -3.0443 2.00000 193 -3.0419 2.00000 194 -2.9791 2.00000 195 -2.9590 2.00000 196 -2.9476 2.00000 197 -2.8841 2.00000 198 -2.8322 2.00000 199 -2.8057 2.00000 200 -2.7741 2.00000 201 -2.7357 2.00000 202 -2.7212 2.00000 203 -2.6412 2.00000 204 -2.6356 2.00000 205 -2.6216 2.00000 206 -2.5730 2.00000 207 -2.5415 2.00000 208 -2.5312 2.00000 209 -2.4366 2.00000 210 -2.3549 2.00000 211 -2.3025 2.00000 212 -2.2913 2.00000 213 -2.2643 2.00000 214 -2.2452 2.00000 215 -2.1921 2.00000 216 -2.1670 2.00000 217 -2.1645 2.00000 218 -2.0496 2.00000 219 -2.0069 2.00000 220 -1.9944 2.00000 221 -1.9656 2.00000 222 -1.9649 2.00000 223 -1.8991 2.00000 224 -1.7917 2.00000 225 -1.7854 2.00000 226 -1.7676 2.00000 227 -1.7598 2.00000 228 -1.7372 2.00000 229 -1.5509 2.00000 230 -1.5404 2.00000 231 -1.5302 2.00000 232 -1.5188 2.00000 233 -1.4737 2.00000 234 -1.4730 2.00000 235 -1.4243 2.00000 236 -1.3925 2.00000 237 -1.3288 2.00000 238 -1.2948 2.00000 239 -1.2471 2.00000 240 -1.2428 2.00000 241 -1.2125 2.00000 242 -1.2052 2.00000 243 -1.1706 2.00000 244 -1.1603 2.00000 245 -1.1377 2.00000 246 -1.1264 2.00000 247 -1.0674 2.00000 248 -1.0582 2.00000 249 -1.0367 2.00000 250 -1.0052 2.00000 251 -0.9968 2.00000 252 -0.9947 2.00000 253 -0.9445 2.00000 254 -0.9440 2.00000 255 -0.9229 2.00000 256 -0.9142 2.00000 257 -0.9138 2.00000 258 -0.9101 2.00000 259 -0.8829 2.00000 260 -0.8560 2.00000 261 -0.8554 2.00000 262 -0.8545 2.00000 263 -0.8491 2.00000 264 -0.8215 2.00000 265 -0.8062 2.00000 266 -0.7834 2.00000 267 -0.7511 2.00000 268 -0.7464 2.00000 269 -0.7235 2.00000 270 -0.7140 2.00000 271 -0.7023 2.00000 272 -0.6647 2.00000 273 -0.6493 2.00000 274 -0.6460 2.00000 275 -0.6256 2.00000 276 -0.5945 2.00000 277 -0.5521 2.00000 278 -0.4898 2.00000 279 -0.3572 2.00000 280 -0.3538 2.00000 281 5.5083 0.00000 282 5.7136 0.00000 283 5.9573 0.00000 284 6.0075 0.00000 285 6.0714 0.00000 286 6.2203 0.00000 287 6.3797 0.00000 288 6.7139 0.00000 289 7.0039 0.00000 290 7.0221 0.00000 291 7.1777 0.00000 292 7.2236 0.00000 293 7.2511 0.00000 294 7.3089 0.00000 295 7.3392 0.00000 296 7.3899 0.00000 297 7.4069 0.00000 298 7.4128 0.00000 299 7.4643 0.00000 300 7.5810 0.00000 301 7.6170 0.00000 302 7.6679 0.00000 303 7.7741 0.00000 304 7.7792 0.00000 305 7.7946 0.00000 306 7.8541 0.00000 307 7.8929 0.00000 308 7.8942 0.00000 309 7.9238 0.00000 310 7.9990 0.00000 311 8.0151 0.00000 312 8.0710 0.00000 313 8.0830 0.00000 314 8.1304 0.00000 315 8.1455 0.00000 316 8.1554 0.00000 317 8.1691 0.00000 318 8.2343 0.00000 319 8.2488 0.00000 320 8.2785 0.00000 321 8.3092 0.00000 322 8.3450 0.00000 323 8.3922 0.00000 324 8.4094 0.00000 325 8.4185 0.00000 326 8.4508 0.00000 327 8.4831 0.00000 328 8.5638 0.00000 329 8.5786 0.00000 330 8.5975 0.00000 331 8.6207 0.00000 332 8.6672 0.00000 333 8.7163 0.00000 334 8.7656 0.00000 335 8.7910 0.00000 336 8.8034 0.00000 337 8.8123 0.00000 338 8.8669 0.00000 339 8.8809 0.00000 340 8.9007 0.00000 341 8.9160 0.00000 342 8.9284 0.00000 343 8.9316 0.00000 344 9.0703 0.00000 345 9.0730 0.00000 346 9.1298 0.00000 347 9.1844 0.00000 348 9.2239 0.00000 349 9.2467 0.00000 350 9.2645 0.00000 351 9.2650 0.00000 352 9.2775 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.157 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.157 -2.164 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.719 0.000 -0.000 -16.474 0.000 -0.000 -0.001 -0.001 0.000 -16.722 0.001 0.000 -16.477 0.001 -0.001 -0.001 -0.000 0.001 -16.721 -0.000 0.001 -16.476 0.000 0.000 -16.474 0.000 -0.000 -16.225 0.000 -0.000 -0.001 -0.001 0.000 -16.477 0.001 0.000 -16.228 0.001 -0.001 -0.001 -0.000 0.001 -16.476 -0.000 0.001 -16.227 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.001 -0.006 0.225 0.000 0.085 0.014 0.000 -0.073 0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.422 0.000 0.000 -1.392 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.018 0.085 0.000 3.228 0.002 0.000 -1.237 0.008 0.000 0.000 0.033 -0.013 -0.004 -0.026 0.014 0.000 0.002 3.343 0.000 0.008 -1.333 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.392 0.000 0.000 1.374 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.073 0.000 -1.237 0.008 0.000 1.255 -0.017 0.000 0.000 -0.027 0.014 0.004 0.026 0.000 0.000 0.008 -1.333 0.000 -0.017 1.334 0.000 0.000 0.014 0.008 0.013 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.000 0.000 -0.004 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2999907 Edisp (eV): -12.73688 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.56982 1161.56982 1161.56982 Ewald -5433.07139 -8346.36570 -7278.81722 0.00000 -0.00000 397.06025 Hartree 5827.20912 3862.08591 4338.47849 -0.00000 -0.00001 265.66333 E(xc) -2509.89506 -2514.38838 -2510.99406 0.00015 0.00003 1.26010 Local -8686.89770 -4016.35912 -5352.42912 0.00176 0.00002 -639.85545 n-local -688.32197 -696.99018 -688.39556 -0.01445 -0.00014 -2.04670 augment 157.39450 170.49040 156.00959 -0.00131 -0.00016 -0.60871 Kinetic 10186.47005 10395.07552 10188.82091 0.06289 0.00126 -21.88455 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.84367 -14.94771 -13.62934 -0.00000 0.00000 0.35873 ------------------------------------------------------------------------------------- Total 0.61369 0.17056 0.61350 0.00000 0.00000 -0.05300 in kB 0.66143 0.18383 0.66122 0.00000 0.00000 -0.05712 external pressure = 0.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.55 direct lattice vectors reciprocal lattice vectors 19.732119647 0.000000000 -0.105934573 0.050703705 -0.062545622 0.004640314 9.866059823 7.994164645 -0.052967287 0.000000000 0.125091244 0.000000000 -0.862887277 0.000000000 9.428583127 0.000569680 0.000000000 0.106112611 length of vectors 19.732404007 12.698370381 9.467985753 0.080649569 0.125091244 0.106114140 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.716E-05 0.484E+02 0.127E+03 0.297E-11 -.489E+02 0.585E+00 -.271E-19 0.497E+00 -.256E-02 -.255E-06 0.314E-03 0.127E+03 -.716E-05 -.484E+02 -.127E+03 -.175E-11 0.489E+02 -.585E+00 0.271E-19 -.497E+00 0.256E-02 0.255E-06 -.314E-03 -.133E+03 0.232E-05 0.594E+02 0.133E+03 0.116E-10 -.595E+02 0.605E+00 0.000E+00 0.140E+00 0.337E-02 -.132E-06 0.130E-02 0.133E+03 -.232E-05 -.594E+02 -.133E+03 -.715E-11 0.595E+02 -.605E+00 0.000E+00 -.140E+00 -.337E-02 0.132E-06 -.130E-02 -.348E+02 -.786E+02 -.637E+02 0.343E+02 0.780E+02 0.642E+02 0.485E+00 0.574E+00 -.456E+00 0.721E-03 0.496E-03 -.387E-02 0.348E+02 -.786E+02 0.637E+02 -.343E+02 0.780E+02 -.642E+02 -.485E+00 0.574E+00 0.456E+00 -.721E-03 0.496E-03 0.387E-02 0.348E+02 0.786E+02 0.637E+02 -.343E+02 -.780E+02 -.642E+02 -.485E+00 -.574E+00 0.456E+00 -.721E-03 -.496E-03 0.387E-02 -.348E+02 0.786E+02 -.637E+02 0.343E+02 -.780E+02 0.642E+02 0.485E+00 -.574E+00 -.456E+00 0.721E-03 -.496E-03 -.387E-02 -.697E-12 -.749E-14 -.218E-11 0.356E-12 -.709E-12 0.119E-12 0.252E-28 0.000E+00 0.000E+00 0.333E-12 -.695E-12 -.252E-12 -.477E-13 0.120E-12 0.315E-13 0.388E-12 0.108E-11 0.221E-13 -.316E-29 0.000E+00 0.126E-28 0.330E-12 0.229E-12 0.109E-11 -.568E-13 -.345E-14 -.233E-13 -.456E-12 0.111E-12 -.266E-12 -.126E-28 0.000E+00 0.000E+00 -.155E-12 -.112E-12 -.394E-12 -.485E-12 -.382E-12 0.185E-11 -.234E-11 -.798E-13 -.789E-12 0.221E-28 0.000E+00 0.126E-28 -.232E-13 0.351E-13 0.271E-12 -.155E+01 0.139E+01 0.231E+01 0.148E+01 -.125E+01 -.268E+01 0.661E-01 -.109E+00 0.341E+00 -.152E-03 0.428E-03 0.165E-02 0.155E+01 0.139E+01 -.231E+01 -.148E+01 -.125E+01 0.268E+01 -.661E-01 -.109E+00 -.341E+00 0.152E-03 0.428E-03 -.165E-02 0.155E+01 -.139E+01 -.231E+01 -.148E+01 0.125E+01 0.268E+01 -.661E-01 0.109E+00 -.341E+00 0.152E-03 -.428E-03 -.165E-02 -.155E+01 -.139E+01 0.231E+01 0.148E+01 0.125E+01 -.268E+01 0.661E-01 0.109E+00 0.341E+00 -.152E-03 -.428E-03 0.165E-02 -.539E+02 -.745E+00 -.314E+01 0.529E+02 -.982E+00 0.389E+01 0.102E+01 0.175E+01 -.789E+00 -.178E-02 -.811E-03 0.725E-03 0.539E+02 -.745E+00 0.314E+01 -.529E+02 -.982E+00 -.389E+01 -.102E+01 0.175E+01 0.789E+00 0.178E-02 -.811E-03 -.725E-03 0.539E+02 0.745E+00 0.314E+01 -.529E+02 0.982E+00 -.389E+01 -.102E+01 -.175E+01 0.789E+00 0.178E-02 0.811E-03 -.725E-03 -.539E+02 0.745E+00 -.314E+01 0.529E+02 0.982E+00 0.389E+01 0.102E+01 -.175E+01 -.789E+00 -.178E-02 0.811E-03 0.725E-03 0.490E+02 0.243E+01 0.107E+02 -.515E+02 -.116E+01 -.106E+02 0.246E+01 -.129E+01 -.327E-01 -.199E-02 0.211E-02 -.156E-02 -.490E+02 0.243E+01 -.107E+02 0.515E+02 -.116E+01 0.106E+02 -.246E+01 -.129E+01 0.327E-01 0.199E-02 0.211E-02 0.156E-02 -.490E+02 -.243E+01 -.107E+02 0.515E+02 0.116E+01 0.106E+02 -.246E+01 0.129E+01 0.327E-01 0.199E-02 -.211E-02 0.156E-02 0.490E+02 -.243E+01 0.107E+02 -.515E+02 0.116E+01 -.106E+02 0.246E+01 0.129E+01 -.327E-01 -.199E-02 -.211E-02 -.156E-02 0.112E+02 -.384E-05 -.545E+02 -.116E+02 0.883E-11 0.547E+02 0.397E+00 0.000E+00 -.214E+00 0.263E-03 0.114E-06 0.284E-02 -.112E+02 0.384E-05 0.545E+02 0.116E+02 -.958E-11 -.547E+02 -.397E+00 0.000E+00 0.214E+00 -.263E-03 -.114E-06 -.284E-02 0.336E+02 0.170E-05 0.734E+02 -.342E+02 0.875E-11 -.739E+02 0.639E+00 0.000E+00 0.543E+00 0.408E-03 -.792E-07 0.117E-02 -.336E+02 -.170E-05 -.734E+02 0.342E+02 -.878E-11 0.739E+02 -.639E+00 0.000E+00 -.543E+00 -.408E-03 0.792E-07 -.117E-02 0.193E+02 -.794E+02 0.293E+02 -.196E+02 0.796E+02 -.296E+02 0.330E+00 -.103E+00 0.292E+00 -.259E-02 0.260E-02 0.444E-03 -.193E+02 -.794E+02 -.293E+02 0.196E+02 0.796E+02 0.296E+02 -.330E+00 -.103E+00 -.292E+00 0.259E-02 0.260E-02 -.443E-03 -.193E+02 0.794E+02 -.293E+02 0.196E+02 -.796E+02 0.296E+02 -.330E+00 0.103E+00 -.292E+00 0.259E-02 -.260E-02 -.444E-03 0.193E+02 0.794E+02 0.293E+02 -.196E+02 -.796E+02 -.296E+02 0.330E+00 0.103E+00 0.292E+00 -.259E-02 -.260E-02 0.443E-03 0.251E+02 -.218E+03 0.968E+02 -.353E+02 0.254E+03 -.116E+03 0.102E+02 -.356E+02 0.196E+02 0.196E-02 -.193E-02 -.257E-04 -.251E+02 -.218E+03 -.968E+02 0.353E+02 0.254E+03 0.116E+03 -.102E+02 -.356E+02 -.196E+02 -.196E-02 -.193E-02 0.258E-04 -.251E+02 0.218E+03 -.968E+02 0.353E+02 -.254E+03 0.116E+03 -.102E+02 0.356E+02 -.196E+02 -.196E-02 0.193E-02 0.257E-04 0.251E+02 0.218E+03 0.968E+02 -.353E+02 -.254E+03 -.116E+03 0.102E+02 0.356E+02 0.196E+02 0.196E-02 0.193E-02 -.258E-04 0.815E+01 0.226E+03 0.112E+03 -.166E+02 -.262E+03 -.134E+03 0.848E+01 0.362E+02 0.218E+02 -.263E-03 -.133E-02 0.248E-02 -.815E+01 0.226E+03 -.112E+03 0.166E+02 -.262E+03 0.134E+03 -.848E+01 0.362E+02 -.218E+02 0.263E-03 -.133E-02 -.248E-02 -.815E+01 -.226E+03 -.112E+03 0.166E+02 0.262E+03 0.134E+03 -.848E+01 -.362E+02 -.218E+02 0.263E-03 0.133E-02 -.248E-02 0.815E+01 -.226E+03 0.112E+03 -.166E+02 0.262E+03 -.134E+03 0.848E+01 -.362E+02 0.218E+02 -.263E-03 0.133E-02 0.248E-02 0.359E+02 0.436E+01 -.233E+03 -.503E+02 -.534E+01 0.275E+03 0.144E+02 0.961E+00 -.415E+02 0.885E-03 -.442E-04 -.147E-02 -.359E+02 0.436E+01 0.233E+03 0.503E+02 -.534E+01 -.275E+03 -.144E+02 0.961E+00 0.415E+02 -.885E-03 -.441E-04 0.147E-02 -.359E+02 -.436E+01 0.233E+03 0.503E+02 0.534E+01 -.275E+03 -.144E+02 -.961E+00 0.415E+02 -.885E-03 0.442E-04 0.147E-02 0.359E+02 -.436E+01 -.233E+03 -.503E+02 0.534E+01 0.275E+03 0.144E+02 -.961E+00 -.415E+02 0.885E-03 0.441E-04 -.147E-02 -.107E+02 -.201E+03 0.106E+03 0.223E+01 0.235E+03 -.123E+03 0.853E+01 -.340E+02 0.176E+02 -.845E-03 0.173E-02 0.197E-03 0.107E+02 -.201E+03 -.106E+03 -.223E+01 0.235E+03 0.123E+03 -.853E+01 -.340E+02 -.176E+02 0.845E-03 0.173E-02 -.197E-03 0.107E+02 0.201E+03 -.106E+03 -.223E+01 -.235E+03 0.123E+03 -.853E+01 0.340E+02 -.176E+02 0.845E-03 -.173E-02 -.197E-03 -.107E+02 0.201E+03 0.106E+03 0.223E+01 -.235E+03 -.123E+03 0.853E+01 0.340E+02 0.176E+02 -.845E-03 -.173E-02 0.197E-03 0.139E+02 0.196E+03 0.107E+03 -.247E+02 -.228E+03 -.124E+03 0.109E+02 0.323E+02 0.174E+02 0.188E-02 0.528E-02 0.130E-02 -.139E+02 0.196E+03 -.107E+03 0.247E+02 -.228E+03 0.124E+03 -.109E+02 0.323E+02 -.174E+02 -.188E-02 0.528E-02 -.130E-02 -.139E+02 -.196E+03 -.107E+03 0.247E+02 0.228E+03 0.124E+03 -.109E+02 -.323E+02 -.174E+02 -.188E-02 -.528E-02 -.130E-02 0.139E+02 -.196E+03 0.107E+03 -.247E+02 0.228E+03 -.124E+03 0.109E+02 -.323E+02 0.174E+02 0.188E-02 -.528E-02 0.130E-02 0.285E+02 -.232E+01 -.221E+03 -.412E+02 0.320E+01 0.260E+03 0.127E+02 -.857E+00 -.390E+02 0.173E-02 -.270E-03 -.601E-03 -.285E+02 -.232E+01 0.221E+03 0.412E+02 0.320E+01 -.260E+03 -.127E+02 -.857E+00 0.390E+02 -.173E-02 -.270E-03 0.601E-03 -.285E+02 0.232E+01 0.221E+03 0.412E+02 -.320E+01 -.260E+03 -.127E+02 0.857E+00 0.390E+02 -.173E-02 0.270E-03 0.601E-03 0.285E+02 0.232E+01 -.221E+03 -.412E+02 -.320E+01 0.260E+03 0.127E+02 0.857E+00 -.390E+02 0.173E-02 0.270E-03 -.601E-03 -.246E+03 -.501E+02 -.110E+02 0.286E+03 0.567E+02 0.149E+02 -.405E+02 -.661E+01 -.385E+01 -.358E-02 -.542E-03 0.904E-03 0.246E+03 -.501E+02 0.110E+02 -.286E+03 0.567E+02 -.149E+02 0.405E+02 -.661E+01 0.385E+01 0.358E-02 -.541E-03 -.904E-03 0.246E+03 0.501E+02 0.110E+02 -.286E+03 -.567E+02 -.149E+02 0.405E+02 0.661E+01 0.385E+01 0.358E-02 0.542E-03 -.904E-03 -.246E+03 0.501E+02 -.110E+02 0.286E+03 -.567E+02 0.149E+02 -.405E+02 0.661E+01 -.385E+01 -.358E-02 0.541E-03 0.904E-03 -.273E+03 0.192E+02 -.121E+01 0.320E+03 -.209E+02 0.200E+01 -.472E+02 0.162E+01 -.817E+00 -.231E-02 0.435E-03 0.119E-02 0.273E+03 0.192E+02 0.121E+01 -.320E+03 -.209E+02 -.200E+01 0.472E+02 0.162E+01 0.817E+00 0.231E-02 0.436E-03 -.119E-02 0.273E+03 -.192E+02 0.121E+01 -.320E+03 0.209E+02 -.200E+01 0.472E+02 -.162E+01 0.817E+00 0.231E-02 -.435E-03 -.119E-02 -.273E+03 -.192E+02 -.121E+01 0.320E+03 0.209E+02 0.200E+01 -.472E+02 -.162E+01 -.817E+00 -.231E-02 -.436E-03 0.119E-02 -.744E+01 -.318E-05 -.117E+03 -.718E+01 0.795E-11 0.844E+02 0.146E+02 0.000E+00 0.325E+02 0.109E-03 0.890E-07 0.540E-02 0.744E+01 0.318E-05 0.117E+03 0.718E+01 -.556E-11 -.844E+02 -.146E+02 0.000E+00 -.325E+02 -.109E-03 -.890E-07 -.540E-02 -.135E+01 0.713E-05 -.105E+03 -.208E+01 0.879E-11 0.715E+02 0.341E+01 -.271E-19 0.331E+02 -.563E-03 0.124E-06 -.485E-02 0.135E+01 -.713E-05 0.105E+03 0.208E+01 -.115E-10 -.715E+02 -.341E+01 0.271E-19 -.331E+02 0.563E-03 -.124E-06 0.485E-02 0.221E+02 0.530E+02 0.368E+00 -.281E+02 -.205E+02 -.954E+01 0.606E+01 -.326E+02 0.921E+01 0.385E-02 0.293E-02 0.223E-03 -.221E+02 0.530E+02 -.368E+00 0.281E+02 -.205E+02 0.954E+01 -.606E+01 -.326E+02 -.921E+01 -.385E-02 0.293E-02 -.223E-03 -.221E+02 -.530E+02 -.368E+00 0.281E+02 0.205E+02 0.954E+01 -.606E+01 0.326E+02 -.921E+01 -.385E-02 -.293E-02 -.223E-03 0.221E+02 -.530E+02 0.368E+00 -.281E+02 0.205E+02 -.954E+01 0.606E+01 0.326E+02 0.921E+01 0.385E-02 -.293E-02 0.223E-03 0.199E+02 -.109E+03 0.143E+03 -.565E+02 0.103E+03 -.159E+03 0.367E+02 0.565E+01 0.160E+02 0.756E-03 0.311E-02 0.724E-02 -.199E+02 -.109E+03 -.143E+03 0.565E+02 0.103E+03 0.159E+03 -.367E+02 0.565E+01 -.160E+02 -.756E-03 0.311E-02 -.724E-02 -.199E+02 0.109E+03 -.143E+03 0.565E+02 -.103E+03 0.159E+03 -.367E+02 -.565E+01 -.160E+02 -.756E-03 -.311E-02 -.724E-02 0.199E+02 0.109E+03 0.143E+03 -.565E+02 -.103E+03 -.159E+03 0.367E+02 -.565E+01 0.160E+02 0.756E-03 -.311E-02 0.724E-02 0.247E+02 0.111E+03 0.938E+02 -.619E+02 -.100E+03 -.941E+02 0.372E+02 -.111E+02 0.284E+00 -.177E-03 0.292E-02 -.888E-02 -.247E+02 0.111E+03 -.938E+02 0.619E+02 -.100E+03 0.941E+02 -.372E+02 -.111E+02 -.284E+00 0.177E-03 0.292E-02 0.888E-02 -.247E+02 -.111E+03 -.938E+02 0.619E+02 0.100E+03 0.941E+02 -.372E+02 0.111E+02 -.284E+00 0.177E-03 -.292E-02 0.888E-02 0.247E+02 -.111E+03 0.938E+02 -.619E+02 0.100E+03 -.941E+02 0.372E+02 0.111E+02 0.284E+00 -.177E-03 -.292E-02 -.888E-02 -.187E+02 0.342E+02 -.291E+02 0.400E+02 -.122E+02 0.421E+02 -.213E+02 -.220E+02 -.130E+02 -.160E-02 0.750E-03 0.298E-02 0.187E+02 0.342E+02 0.291E+02 -.400E+02 -.122E+02 -.421E+02 0.213E+02 -.220E+02 0.130E+02 0.160E-02 0.751E-03 -.298E-02 0.187E+02 -.342E+02 0.291E+02 -.400E+02 0.122E+02 -.421E+02 0.213E+02 0.220E+02 0.130E+02 0.160E-02 -.750E-03 -.298E-02 -.187E+02 -.342E+02 -.291E+02 0.400E+02 0.122E+02 0.421E+02 -.213E+02 0.220E+02 -.130E+02 -.160E-02 -.751E-03 0.298E-02 0.355E+02 -.487E-05 -.485E+02 -.638E+02 0.789E-11 0.257E+02 0.283E+02 0.000E+00 0.227E+02 0.269E-02 0.219E-06 -.175E-02 -.355E+02 0.487E-05 0.485E+02 0.638E+02 -.755E-11 -.257E+02 -.283E+02 0.000E+00 -.227E+02 -.269E-02 -.219E-06 0.175E-02 -.727E+02 -.834E-05 -.352E+02 0.806E+02 0.115E-11 0.366E+02 -.789E+01 -.212E-21 -.134E+01 0.268E-03 0.784E-08 0.725E-03 0.727E+02 0.834E-05 0.352E+02 -.806E+02 -.858E-12 -.366E+02 0.789E+01 0.212E-21 0.134E+01 -.268E-03 -.784E-08 -.725E-03 0.305E+02 -.619E-06 -.926E+02 -.344E+02 0.198E-11 0.100E+03 0.388E+01 0.000E+00 -.754E+01 -.384E-04 -.267E-07 0.104E-02 -.305E+02 0.619E-06 0.926E+02 0.344E+02 -.178E-11 -.100E+03 -.388E+01 0.000E+00 0.754E+01 0.384E-04 0.267E-07 -.104E-02 -.526E+02 0.660E-06 -.394E+02 0.594E+02 0.189E-11 0.424E+02 -.671E+01 0.000E+00 -.297E+01 -.775E-03 -.124E-08 -.886E-03 0.526E+02 -.660E-06 0.394E+02 -.594E+02 -.210E-11 -.424E+02 0.671E+01 0.000E+00 0.297E+01 0.775E-03 0.124E-08 0.886E-03 0.496E+02 0.292E-05 -.873E+02 -.549E+02 0.195E-11 0.939E+02 0.533E+01 0.000E+00 -.652E+01 0.124E-03 0.347E-07 -.967E-03 -.496E+02 -.292E-05 0.873E+02 0.549E+02 -.226E-11 -.939E+02 -.533E+01 0.000E+00 0.652E+01 -.124E-03 -.347E-07 0.967E-03 -.361E+02 0.276E+02 -.480E+02 0.405E+02 -.296E+02 0.532E+02 -.437E+01 0.195E+01 -.512E+01 0.313E-04 0.173E-03 -.553E-03 0.361E+02 0.276E+02 0.480E+02 -.405E+02 -.296E+02 -.532E+02 0.437E+01 0.195E+01 0.512E+01 -.313E-04 0.173E-03 0.553E-03 0.361E+02 -.276E+02 0.480E+02 -.405E+02 0.296E+02 -.532E+02 0.437E+01 -.195E+01 0.512E+01 -.313E-04 -.173E-03 0.553E-03 -.361E+02 -.276E+02 -.480E+02 0.405E+02 0.296E+02 0.532E+02 -.437E+01 -.195E+01 -.512E+01 0.313E-04 -.173E-03 -.553E-03 0.385E+02 0.660E+02 0.213E+02 -.424E+02 -.722E+02 -.233E+02 0.396E+01 0.615E+01 0.204E+01 -.106E-03 -.577E-04 -.301E-03 -.385E+02 0.660E+02 -.213E+02 0.424E+02 -.722E+02 0.233E+02 -.396E+01 0.615E+01 -.204E+01 0.106E-03 -.574E-04 0.301E-03 -.385E+02 -.660E+02 -.213E+02 0.424E+02 0.722E+02 0.233E+02 -.396E+01 -.615E+01 -.204E+01 0.106E-03 0.577E-04 0.301E-03 0.385E+02 -.660E+02 0.213E+02 -.424E+02 0.722E+02 -.233E+02 0.396E+01 -.615E+01 0.204E+01 -.106E-03 0.574E-04 -.301E-03 -.612E+02 -.173E+02 0.486E+02 0.681E+02 0.167E+02 -.525E+02 -.681E+01 0.601E+00 0.399E+01 0.421E-03 0.349E-03 0.385E-03 0.612E+02 -.173E+02 -.486E+02 -.681E+02 0.167E+02 0.525E+02 0.681E+01 0.601E+00 -.399E+01 -.421E-03 0.349E-03 -.385E-03 0.612E+02 0.173E+02 -.486E+02 -.681E+02 -.167E+02 0.525E+02 0.681E+01 -.601E+00 -.399E+01 -.421E-03 -.349E-03 -.385E-03 -.612E+02 0.173E+02 0.486E+02 0.681E+02 -.167E+02 -.525E+02 -.681E+01 -.601E+00 0.399E+01 0.421E-03 -.349E-03 0.385E-03 -.238E+02 -.460E+02 -.242E+02 0.256E+02 0.495E+02 0.310E+02 -.178E+01 -.357E+01 -.678E+01 -.741E-04 0.365E-03 0.838E-03 0.238E+02 -.460E+02 0.242E+02 -.256E+02 0.495E+02 -.310E+02 0.178E+01 -.357E+01 0.678E+01 0.741E-04 0.365E-03 -.838E-03 0.238E+02 0.460E+02 0.242E+02 -.256E+02 -.495E+02 -.310E+02 0.178E+01 0.357E+01 0.678E+01 0.741E-04 -.365E-03 -.838E-03 -.238E+02 0.460E+02 -.242E+02 0.256E+02 -.495E+02 0.310E+02 -.178E+01 0.357E+01 -.678E+01 -.741E-04 -.365E-03 0.838E-03 -.493E+02 0.230E+02 0.644E+02 0.545E+02 -.227E+02 -.710E+02 -.519E+01 -.397E+00 0.656E+01 -.305E-03 0.279E-03 -.313E-03 0.493E+02 0.230E+02 -.644E+02 -.545E+02 -.227E+02 0.710E+02 0.519E+01 -.397E+00 -.656E+01 0.305E-03 0.279E-03 0.313E-03 0.493E+02 -.230E+02 -.644E+02 -.545E+02 0.227E+02 0.710E+02 0.519E+01 0.397E+00 -.656E+01 0.305E-03 -.279E-03 0.313E-03 -.493E+02 -.230E+02 0.644E+02 0.545E+02 0.227E+02 -.710E+02 -.519E+01 0.397E+00 0.656E+01 -.305E-03 -.279E-03 -.313E-03 -.350E+02 0.547E+02 -.235E+02 0.383E+02 -.592E+02 0.294E+02 -.325E+01 0.450E+01 -.590E+01 0.453E-04 0.206E-03 -.108E-02 0.350E+02 0.547E+02 0.235E+02 -.383E+02 -.592E+02 -.294E+02 0.325E+01 0.450E+01 0.590E+01 -.453E-04 0.206E-03 0.108E-02 0.350E+02 -.547E+02 0.235E+02 -.383E+02 0.592E+02 -.294E+02 0.325E+01 -.450E+01 0.590E+01 -.453E-04 -.206E-03 0.108E-02 -.350E+02 -.547E+02 -.235E+02 0.383E+02 0.592E+02 0.294E+02 -.325E+01 -.450E+01 -.590E+01 0.453E-04 -.206E-03 -.108E-02 -.267E+01 0.801E+02 -.274E+01 0.336E+01 -.878E+02 0.211E+01 -.713E+00 0.764E+01 0.631E+00 0.614E-04 -.707E-04 0.332E-03 0.267E+01 0.801E+02 0.274E+01 -.336E+01 -.878E+02 -.211E+01 0.713E+00 0.764E+01 -.631E+00 -.614E-04 -.707E-04 -.332E-03 0.267E+01 -.801E+02 0.274E+01 -.336E+01 0.878E+02 -.211E+01 0.713E+00 -.764E+01 -.631E+00 -.614E-04 0.707E-04 -.332E-03 -.267E+01 -.801E+02 -.274E+01 0.336E+01 0.878E+02 0.211E+01 -.713E+00 -.764E+01 0.631E+00 0.614E-04 0.707E-04 0.332E-03 0.453E+02 -.108E+02 0.210E+02 -.521E+02 0.125E+02 -.248E+02 0.675E+01 -.179E+01 0.378E+01 -.780E-04 0.219E-03 0.540E-03 -.453E+02 -.108E+02 -.210E+02 0.521E+02 0.125E+02 0.248E+02 -.675E+01 -.179E+01 -.378E+01 0.780E-04 0.219E-03 -.540E-03 -.453E+02 0.108E+02 -.210E+02 0.521E+02 -.125E+02 0.248E+02 -.675E+01 0.179E+01 -.378E+01 0.780E-04 -.219E-03 -.540E-03 0.453E+02 0.108E+02 0.210E+02 -.521E+02 -.125E+02 -.248E+02 0.675E+01 0.179E+01 0.378E+01 -.780E-04 -.219E-03 0.540E-03 -.590E+02 -.423E-05 0.160E+02 0.660E+02 -.112E-12 -.185E+02 -.704E+01 0.424E-21 0.244E+01 0.900E-04 0.262E-07 -.284E-03 0.590E+02 0.423E-05 -.160E+02 -.660E+02 0.168E-12 0.185E+02 0.704E+01 -.424E-21 -.244E+01 -.900E-04 -.262E-07 0.284E-03 0.132E+02 -.100E-05 -.790E+02 -.136E+02 0.113E-11 0.872E+02 0.400E+00 -.106E-21 -.812E+01 -.383E-04 -.681E-08 0.386E-03 -.132E+02 0.100E-05 0.790E+02 0.136E+02 -.964E-12 -.872E+02 -.400E+00 0.106E-21 0.812E+01 0.383E-04 0.681E-08 -.386E-03 ----------------------------------------------------------------------------------------------- -.112E-09 -.158E-09 -.151E-09 0.426E-13 0.206E-13 0.327E-12 0.983E-14 -.142E-13 0.338E-13 0.618E-11 0.758E-12 0.223E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37975 0.00000 3.90772 -0.003540 -0.000000 -0.005545 5.48948 0.00000 5.41492 0.003540 -0.000000 0.005545 2.97284 0.00000 8.72245 -0.007336 -0.000000 0.012105 15.89639 0.00000 0.60020 0.007336 -0.000000 -0.012105 22.85330 4.95661 7.82127 -0.002089 0.005872 -0.004933 15.74805 4.95661 1.39544 0.002089 0.005872 0.004933 5.88199 3.03756 1.44841 0.002089 -0.005872 0.004933 12.98724 3.03756 7.87424 -0.002089 -0.005872 -0.004933 9.43462 0.00000 4.66132 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50159 3.99708 4.68781 0.000000 -0.000000 0.000000 14.36765 3.99708 4.63484 0.000000 -0.000000 0.000000 19.54625 4.00293 2.21723 -0.001402 -0.002748 -0.025370 19.05510 4.00293 6.99949 0.001402 -0.002748 0.025370 9.18904 3.99124 7.05245 0.001402 0.002748 0.025370 9.68019 3.99124 2.27019 -0.001402 0.002748 -0.025370 21.19248 5.28062 4.75128 0.012232 0.006507 -0.018307 17.40888 5.28062 4.46544 -0.012232 0.006507 0.018307 7.54282 2.71354 4.51840 -0.012232 -0.006507 0.018307 11.32642 2.71354 4.80424 0.012232 -0.006507 -0.018307 16.93930 2.72839 9.22575 0.054456 -0.027197 0.029673 21.66205 2.72839 -0.00903 -0.054456 -0.027197 -0.029673 11.79599 5.26578 0.04394 -0.054456 0.027197 -0.029673 7.07325 5.26578 9.27871 0.054456 0.027197 0.029673 3.88270 0.00000 2.51235 -0.001011 -0.000000 0.009932 14.98653 0.00000 6.81030 0.001011 -0.000000 -0.009932 2.23565 0.00000 5.67079 0.000260 -0.000000 0.001969 16.63358 0.00000 3.65186 -0.000260 -0.000000 -0.001969 23.23576 6.19868 1.18187 0.002261 0.005492 -0.001959 15.36559 6.19868 8.03485 -0.002261 0.005492 0.001959 5.49953 1.79548 8.08781 -0.002261 -0.005492 0.001959 13.36970 1.79548 1.23484 0.002261 -0.005492 -0.001959 20.32938 3.85504 8.57118 0.005268 0.036758 -0.017328 18.27197 3.85504 0.64554 -0.005268 0.036758 0.017328 8.40591 4.13912 0.69851 -0.005268 -0.036758 0.017328 10.46332 4.13912 8.62414 0.005268 -0.036758 -0.017328 20.78605 4.15379 3.88042 -0.011755 0.003269 0.009259 17.81530 4.15379 5.33630 0.011755 0.003269 -0.009259 7.94924 3.84038 5.38926 0.011755 -0.003269 -0.009259 10.91999 3.84038 3.93338 -0.011755 -0.003269 0.009259 20.61158 5.11657 6.09606 -0.011664 0.002072 0.011312 17.98977 5.11657 3.12066 0.011664 0.002072 -0.011312 8.12371 2.87759 3.17362 0.011664 -0.002072 -0.011312 10.74552 2.87759 6.14903 -0.011664 -0.002072 0.011312 20.74735 6.57885 4.13675 -0.005208 -0.025146 0.003109 17.85400 6.57885 5.07997 0.005208 -0.025146 -0.003109 7.98794 1.41531 5.13293 0.005208 0.025146 -0.003109 10.88129 1.41531 4.18972 -0.005208 0.025146 0.003109 20.27944 1.44023 8.83193 -0.001262 -0.031182 -0.004785 18.32191 1.44023 0.38478 0.001262 -0.031182 0.004785 8.45585 6.55394 0.43775 0.001262 0.031182 0.004785 10.41338 6.55394 8.88490 -0.001262 0.031182 -0.004785 21.12800 2.91569 1.37101 -0.014123 0.012944 0.062415 17.47335 2.91569 7.84571 0.014123 0.012944 -0.062415 7.60729 5.07847 7.89867 0.014123 -0.012944 -0.062415 11.26194 5.07847 1.42398 -0.014123 -0.012944 0.062415 22.67835 5.35659 4.85397 0.010175 -0.001436 0.007433 15.92300 5.35659 4.36274 -0.010175 -0.001436 -0.007433 6.05694 2.63758 4.41571 -0.010175 0.001436 -0.007433 12.81229 2.63758 4.90694 0.010175 0.001436 0.007433 3.39846 2.67583 0.11123 0.054298 0.012592 -0.001276 15.47077 2.67583 9.21141 -0.054298 0.012592 0.001276 25.33683 5.31834 9.15845 -0.054298 -0.012592 0.001276 13.26452 5.31834 0.05827 0.054298 -0.012592 -0.001276 0.72061 0.00000 1.94942 0.008564 -0.000000 -0.007989 18.14862 0.00000 7.37323 -0.008564 -0.000000 0.007989 9.96539 0.00000 6.62017 -0.027111 -0.000000 -0.017315 8.90385 0.00000 2.70248 0.027111 -0.000000 0.017315 3.57466 2.75611 6.06736 0.005415 -0.033944 0.007394 15.29457 2.75611 3.25529 -0.005415 -0.033944 -0.007394 25.16063 5.23805 3.20233 -0.005415 0.033944 -0.007394 13.44072 5.23805 6.01439 0.005415 0.033944 0.007394 20.24719 5.81056 1.50606 0.030699 -0.010686 -0.041928 18.35417 5.81056 7.71066 -0.030699 -0.010686 0.041928 8.48811 2.18360 7.76363 -0.030699 0.010686 0.041928 10.38113 2.18360 1.55902 0.030699 0.010686 -0.041928 19.73512 2.23937 6.15016 -0.013772 0.010449 -0.019514 18.86624 2.23937 3.06655 0.013772 0.010449 0.019514 9.00018 5.75479 3.11952 0.013772 -0.010449 0.019514 9.86906 5.75479 6.20313 -0.013772 -0.010449 -0.019514 3.60042 2.98754 3.15578 0.021308 -0.018204 0.015862 15.26881 2.98754 6.16687 -0.021308 -0.018204 -0.015862 25.13487 5.00663 6.11390 -0.021308 0.018204 -0.015862 13.46648 5.00663 3.10281 0.021308 0.018204 0.015862 12.21632 0.00000 7.92824 -0.010073 -0.000000 -0.038537 6.65292 0.00000 1.39441 0.010073 -0.000000 0.038537 1.68748 0.00000 2.12996 0.015651 -0.000000 -0.001390 17.18175 0.00000 7.19269 -0.015651 -0.000000 0.001390 0.28672 0.00000 2.81842 -0.035537 -0.000000 0.020387 18.58252 0.00000 6.50423 0.035537 -0.000000 -0.020387 10.87283 0.00000 7.03828 0.019537 -0.000000 0.000090 7.99641 0.00000 2.28437 -0.019537 -0.000000 -0.000090 9.35416 0.00000 7.37566 0.025347 -0.000000 0.002809 9.51507 0.00000 1.94699 -0.025347 -0.000000 -0.002809 4.19868 2.45373 6.79743 0.009802 -0.004802 -0.016387 14.67055 2.45373 2.52522 -0.009802 -0.004802 0.016387 24.53661 5.54044 2.47226 -0.009802 0.004802 0.016387 14.06474 5.54044 6.74446 0.009802 0.004802 -0.016387 3.07054 1.93991 5.80982 0.007386 0.020991 0.014625 15.79869 1.93991 3.51283 -0.007386 0.020991 -0.014625 25.66475 6.05425 3.45986 -0.007386 -0.020991 -0.014625 12.93660 6.05425 5.75685 0.007386 -0.020991 0.014625 21.10830 5.73841 1.02854 -0.011374 0.013589 0.024318 17.49305 5.73841 8.18818 0.011374 0.013589 -0.024318 7.62699 2.25575 8.24115 0.011374 -0.013589 -0.024318 11.24224 2.25575 1.08150 -0.011374 -0.013589 0.024318 20.49225 6.25502 2.35408 -0.004620 0.019500 0.017643 18.10910 6.25502 6.86264 0.004620 0.019500 -0.017643 8.24304 1.73914 6.91560 0.004620 -0.019500 -0.017643 10.62619 1.73914 2.40705 -0.004620 -0.019500 0.017643 20.35903 2.27892 5.40114 -0.002654 -0.007772 -0.012536 18.24232 2.27892 3.81558 0.002654 -0.007772 0.012536 8.37626 5.71525 3.86854 0.002654 0.007772 0.012536 10.49297 5.71525 5.45410 -0.002654 0.007772 -0.012536 20.15214 1.69321 6.85366 0.016708 -0.003112 -0.007971 18.44921 1.69321 2.36305 -0.016708 -0.003112 0.007971 8.58315 6.30096 2.41602 -0.016708 0.003112 0.007971 10.28608 6.30096 6.90663 0.016708 0.003112 -0.007971 3.68444 2.00492 3.06881 -0.002967 0.005196 0.011585 15.18479 2.00492 6.25384 0.002967 0.005196 -0.011585 25.05085 5.98924 6.20087 0.002967 -0.005196 -0.011585 13.55050 5.98924 3.01584 -0.002967 -0.005196 0.011585 22.49157 3.19744 2.57644 -0.026473 0.006131 -0.007648 16.10978 3.19744 6.64027 0.026473 0.006131 0.007648 6.24372 4.79673 6.69324 0.026473 -0.006131 0.007648 12.62551 4.79673 2.62941 -0.026473 -0.006131 -0.007648 13.16372 0.00000 7.63064 0.011625 -0.000000 -0.010776 5.70551 0.00000 1.69201 -0.011625 -0.000000 0.010776 12.19473 0.00000 8.90919 0.001143 -0.000000 0.021695 6.67451 0.00000 0.41346 -0.001143 -0.000000 -0.021695 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1975116334 eV energy without entropy= -689.1975116334 energy(sigma->0) = -689.19751163 d Force = 0.9514215E-03[ 0.108E-03, 0.179E-02] d Energy = 0.1036385E-02-0.850E-04 d Force =-0.2062751E+01[-0.206E+01,-0.206E+01] d Ewald =-0.2379594E+01 0.317E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.1667692E-02 (-0.3395729E-02) number of electron 559.9999899 magnetization augmentation part 35.1148844 magnetization free energy = -0.676462299670E+03 energy without entropy= -0.676462299670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5739219E-04 (-0.8128018E-04) number of electron 559.9999899 magnetization augmentation part 35.1126566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0637 1.0637 free energy = -0.676462357062E+03 energy without entropy= -0.676462357062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.5766815E-05 (-0.1818583E-05) number of electron 559.9999899 magnetization augmentation part 35.1126566 magnetization free energy = -0.676462351295E+03 energy without entropy= -0.676462351295E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2397 2 -35.2397 3 -34.9087 4 -34.9087 5 -34.8118 6 -34.8118 7 -34.8118 8 -34.8118 9 -38.8859 10 -38.9540 11 -38.8323 12 -38.8323 13 -38.8282 14 -38.8282 15 -38.8282 16 -38.8282 17 -95.0121 18 -95.0121 19 -95.0121 20 -95.0121 21 -94.6945 22 -94.6945 23 -94.6945 24 -94.6945 25 -93.7454 26 -93.7454 27 -93.2007 28 -93.2007 29 -93.0695 30 -93.0695 31 -93.0695 32 -93.0695 33 -74.2775 34 -74.2775 35 -74.2775 36 -74.2775 37 -74.5354 38 -74.5354 39 -74.5354 40 -74.5354 41 -74.4926 42 -74.4926 43 -74.4926 44 -74.4926 45 -74.6888 46 -74.6888 47 -74.6888 48 -74.6888 49 -74.4171 50 -74.4171 51 -74.4171 52 -74.4171 53 -74.3629 54 -74.3629 55 -74.3629 56 -74.3629 57 -74.5916 58 -74.5917 59 -74.5916 60 -74.5917 61 -74.0382 62 -74.0382 63 -74.0382 64 -74.0382 65 -75.0171 66 -75.0171 67 -74.6637 68 -74.6637 69 -74.9221 70 -74.9221 71 -74.9221 72 -74.9221 73 -74.7309 74 -74.7309 75 -74.7309 76 -74.7309 77 -75.2234 78 -75.2234 79 -75.2234 80 -75.2234 81 -74.9411 82 -74.9410 83 -74.9411 84 -74.9410 85 -74.9067 86 -74.9067 87 -38.5170 88 -38.5170 89 -38.9271 90 -38.9271 91 -37.8143 92 -37.8143 93 -38.7494 94 -38.7494 95 -38.0571 96 -38.0570 97 -38.0571 98 -38.0570 99 -38.3792 100 -38.3792 101 -38.3792 102 -38.3792 103 -38.1572 104 -38.1572 105 -38.1572 106 -38.1572 107 -38.3346 108 -38.3346 109 -38.3346 110 -38.3346 111 -38.9253 112 -38.9253 113 -38.9253 114 -38.9253 115 -38.7098 116 -38.7098 117 -38.7098 118 -38.7098 119 -38.4333 120 -38.4333 121 -38.4333 122 -38.4333 123 -38.2497 124 -38.2497 125 -38.2497 126 -38.2497 127 -38.4084 128 -38.4084 129 -38.5507 130 -38.5507 E-fermi : -0.0301 XC(G=0): -8.6734 alpha+bet : -7.9247 Fermi energy: -0.0301179219 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9648 2.00000 2 -27.9648 2.00000 3 -27.6510 2.00000 4 -27.6510 2.00000 5 -27.5497 2.00000 6 -27.5496 2.00000 7 -27.5433 2.00000 8 -27.5432 2.00000 9 -23.4660 2.00000 10 -23.4565 2.00000 11 -23.3984 2.00000 12 -23.3952 2.00000 13 -23.1372 2.00000 14 -23.1316 2.00000 15 -23.0771 2.00000 16 -23.0723 2.00000 17 -19.9802 2.00000 18 -19.9430 2.00000 19 -19.9262 2.00000 20 -19.8846 2.00000 21 -19.7704 2.00000 22 -19.7467 2.00000 23 -19.7282 2.00000 24 -19.7280 2.00000 25 -19.6848 2.00000 26 -19.6591 2.00000 27 -19.6340 2.00000 28 -19.6326 2.00000 29 -19.5590 2.00000 30 -19.5541 2.00000 31 -19.5416 2.00000 32 -19.5393 2.00000 33 -19.5323 2.00000 34 -19.5218 2.00000 35 -19.4851 2.00000 36 -19.4766 2.00000 37 -19.3062 2.00000 38 -19.2713 2.00000 39 -19.2242 2.00000 40 -19.2231 2.00000 41 -19.2125 2.00000 42 -19.2010 2.00000 43 -19.1884 2.00000 44 -19.1824 2.00000 45 -19.1750 2.00000 46 -19.1748 2.00000 47 -19.1148 2.00000 48 -19.0970 2.00000 49 -19.0896 2.00000 50 -19.0487 2.00000 51 -18.9708 2.00000 52 -18.9391 2.00000 53 -18.9349 2.00000 54 -18.9303 2.00000 55 -18.8857 2.00000 56 -18.8738 2.00000 57 -18.8736 2.00000 58 -18.8703 2.00000 59 -18.8392 2.00000 60 -18.8156 2.00000 61 -18.7817 2.00000 62 -18.7539 2.00000 63 -13.4191 2.00000 64 -13.4176 2.00000 65 -12.8461 2.00000 66 -12.8398 2.00000 67 -12.7934 2.00000 68 -12.7899 2.00000 69 -12.7067 2.00000 70 -12.7040 2.00000 71 -11.4788 2.00000 72 -11.4786 2.00000 73 -11.4716 2.00000 74 -11.4692 2.00000 75 -11.4396 2.00000 76 -11.4396 2.00000 77 -11.1875 2.00000 78 -11.1830 2.00000 79 -11.1632 2.00000 80 -11.1579 2.00000 81 -11.1558 2.00000 82 -11.1528 2.00000 83 -11.1310 2.00000 84 -11.1253 2.00000 85 -11.1007 2.00000 86 -11.0962 2.00000 87 -11.0692 2.00000 88 -11.0655 2.00000 89 -11.0473 2.00000 90 -11.0422 2.00000 91 -11.0402 2.00000 92 -11.0398 2.00000 93 -11.0294 2.00000 94 -11.0272 2.00000 95 -9.4759 2.00000 96 -9.2997 2.00000 97 -9.2741 2.00000 98 -9.0970 2.00000 99 -9.0695 2.00000 100 -8.8282 2.00000 101 -8.8191 2.00000 102 -8.6694 2.00000 103 -8.0505 2.00000 104 -7.8867 2.00000 105 -7.8522 2.00000 106 -7.7111 2.00000 107 -7.7054 2.00000 108 -7.6701 2.00000 109 -7.6272 2.00000 110 -7.5952 2.00000 111 -7.5821 2.00000 112 -7.5040 2.00000 113 -7.4801 2.00000 114 -7.4401 2.00000 115 -7.4269 2.00000 116 -7.4261 2.00000 117 -7.3916 2.00000 118 -7.3353 2.00000 119 -7.3109 2.00000 120 -7.2828 2.00000 121 -7.2704 2.00000 122 -7.2021 2.00000 123 -7.1816 2.00000 124 -7.0663 2.00000 125 -7.0235 2.00000 126 -6.9772 2.00000 127 -6.9703 2.00000 128 -6.8591 2.00000 129 -6.7884 2.00000 130 -6.7540 2.00000 131 -6.6527 2.00000 132 -6.6510 2.00000 133 -6.6368 2.00000 134 -6.5924 2.00000 135 -6.5692 2.00000 136 -6.5189 2.00000 137 -6.3805 2.00000 138 -6.3694 2.00000 139 -6.3515 2.00000 140 -6.2424 2.00000 141 -6.2203 2.00000 142 -6.2083 2.00000 143 -6.0943 2.00000 144 -6.0841 2.00000 145 -5.9468 2.00000 146 -5.9455 2.00000 147 -5.7574 2.00000 148 -5.7143 2.00000 149 -5.3389 2.00000 150 -5.3017 2.00000 151 -5.1533 2.00000 152 -5.1252 2.00000 153 -4.9364 2.00000 154 -4.8644 2.00000 155 -4.8583 2.00000 156 -4.8385 2.00000 157 -4.7804 2.00000 158 -4.6679 2.00000 159 -4.5923 2.00000 160 -4.5764 2.00000 161 -4.5604 2.00000 162 -4.4869 2.00000 163 -4.4420 2.00000 164 -4.4058 2.00000 165 -4.3370 2.00000 166 -4.2995 2.00000 167 -4.1425 2.00000 168 -4.1306 2.00000 169 -3.8167 2.00000 170 -3.7563 2.00000 171 -3.7409 2.00000 172 -3.6962 2.00000 173 -3.6490 2.00000 174 -3.6049 2.00000 175 -3.5384 2.00000 176 -3.5032 2.00000 177 -3.4766 2.00000 178 -3.4599 2.00000 179 -3.4195 2.00000 180 -3.3617 2.00000 181 -3.2804 2.00000 182 -3.2622 2.00000 183 -3.2557 2.00000 184 -3.2440 2.00000 185 -3.2069 2.00000 186 -3.1889 2.00000 187 -3.1797 2.00000 188 -3.1416 2.00000 189 -3.1357 2.00000 190 -3.1057 2.00000 191 -3.0657 2.00000 192 -2.9941 2.00000 193 -2.9784 2.00000 194 -2.9708 2.00000 195 -2.9151 2.00000 196 -2.8643 2.00000 197 -2.8405 2.00000 198 -2.8365 2.00000 199 -2.8266 2.00000 200 -2.7586 2.00000 201 -2.7532 2.00000 202 -2.6879 2.00000 203 -2.5895 2.00000 204 -2.5805 2.00000 205 -2.5653 2.00000 206 -2.5376 2.00000 207 -2.5307 2.00000 208 -2.5073 2.00000 209 -2.4111 2.00000 210 -2.3906 2.00000 211 -2.3279 2.00000 212 -2.2784 2.00000 213 -2.2761 2.00000 214 -2.2453 2.00000 215 -2.2158 2.00000 216 -2.2069 2.00000 217 -2.1493 2.00000 218 -2.1346 2.00000 219 -2.0754 2.00000 220 -2.0036 2.00000 221 -1.9836 2.00000 222 -1.9567 2.00000 223 -1.9175 2.00000 224 -1.7744 2.00000 225 -1.7729 2.00000 226 -1.7726 2.00000 227 -1.7349 2.00000 228 -1.6978 2.00000 229 -1.5809 2.00000 230 -1.5712 2.00000 231 -1.5384 2.00000 232 -1.5345 2.00000 233 -1.4954 2.00000 234 -1.4881 2.00000 235 -1.4055 2.00000 236 -1.3821 2.00000 237 -1.3225 2.00000 238 -1.2742 2.00000 239 -1.2499 2.00000 240 -1.2118 2.00000 241 -1.2115 2.00000 242 -1.1853 2.00000 243 -1.1797 2.00000 244 -1.1708 2.00000 245 -1.1409 2.00000 246 -1.0902 2.00000 247 -1.0824 2.00000 248 -1.0542 2.00000 249 -1.0421 2.00000 250 -1.0419 2.00000 251 -1.0384 2.00000 252 -0.9669 2.00000 253 -0.9628 2.00000 254 -0.9592 2.00000 255 -0.9455 2.00000 256 -0.9136 2.00000 257 -0.9032 2.00000 258 -0.8784 2.00000 259 -0.8762 2.00000 260 -0.8680 2.00000 261 -0.8477 2.00000 262 -0.8439 2.00000 263 -0.8296 2.00000 264 -0.8231 2.00000 265 -0.8007 2.00000 266 -0.7928 2.00000 267 -0.7398 2.00000 268 -0.7321 2.00000 269 -0.7098 2.00000 270 -0.7061 2.00000 271 -0.6587 2.00000 272 -0.6432 2.00000 273 -0.6422 2.00000 274 -0.6317 2.00000 275 -0.5695 2.00000 276 -0.5502 2.00000 277 -0.5490 2.00000 278 -0.5425 2.00000 279 -0.3615 2.00000 280 -0.3473 2.00000 281 4.6657 0.00000 282 5.7951 0.00000 283 6.0163 0.00000 284 6.3074 0.00000 285 6.4221 0.00000 286 6.6019 0.00000 287 6.6471 0.00000 288 6.7191 0.00000 289 6.8721 0.00000 290 6.9427 0.00000 291 7.0739 0.00000 292 7.1260 0.00000 293 7.1508 0.00000 294 7.2213 0.00000 295 7.3132 0.00000 296 7.3283 0.00000 297 7.3733 0.00000 298 7.4504 0.00000 299 7.6021 0.00000 300 7.6623 0.00000 301 7.6833 0.00000 302 7.7026 0.00000 303 7.7717 0.00000 304 7.7788 0.00000 305 7.7906 0.00000 306 7.8148 0.00000 307 7.8379 0.00000 308 7.9237 0.00000 309 7.9347 0.00000 310 8.0077 0.00000 311 8.0168 0.00000 312 8.0404 0.00000 313 8.0669 0.00000 314 8.1069 0.00000 315 8.1552 0.00000 316 8.1636 0.00000 317 8.1730 0.00000 318 8.1870 0.00000 319 8.2120 0.00000 320 8.2760 0.00000 321 8.2769 0.00000 322 8.2884 0.00000 323 8.3396 0.00000 324 8.4370 0.00000 325 8.4378 0.00000 326 8.4401 0.00000 327 8.4887 0.00000 328 8.5031 0.00000 329 8.5338 0.00000 330 8.6160 0.00000 331 8.6726 0.00000 332 8.6870 0.00000 333 8.6953 0.00000 334 8.7041 0.00000 335 8.7262 0.00000 336 8.7828 0.00000 337 8.7977 0.00000 338 8.8104 0.00000 339 8.9291 0.00000 340 8.9353 0.00000 341 8.9515 0.00000 342 8.9773 0.00000 343 9.0106 0.00000 344 9.0194 0.00000 345 9.0316 0.00000 346 9.0542 0.00000 347 9.1306 0.00000 348 9.1709 0.00000 349 9.1906 0.00000 350 9.2187 0.00000 351 9.2327 0.00000 352 9.2504 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9648 2.00000 2 -27.9648 2.00000 3 -27.6510 2.00000 4 -27.6510 2.00000 5 -27.5497 2.00000 6 -27.5497 2.00000 7 -27.5432 2.00000 8 -27.5432 2.00000 9 -23.4652 2.00000 10 -23.4573 2.00000 11 -23.3992 2.00000 12 -23.3944 2.00000 13 -23.1377 2.00000 14 -23.1311 2.00000 15 -23.0765 2.00000 16 -23.0728 2.00000 17 -19.9800 2.00000 18 -19.9433 2.00000 19 -19.9256 2.00000 20 -19.8856 2.00000 21 -19.7672 2.00000 22 -19.7456 2.00000 23 -19.7316 2.00000 24 -19.7281 2.00000 25 -19.6850 2.00000 26 -19.6581 2.00000 27 -19.6355 2.00000 28 -19.6341 2.00000 29 -19.5601 2.00000 30 -19.5515 2.00000 31 -19.5434 2.00000 32 -19.5378 2.00000 33 -19.5302 2.00000 34 -19.5241 2.00000 35 -19.4806 2.00000 36 -19.4802 2.00000 37 -19.3035 2.00000 38 -19.2736 2.00000 39 -19.2285 2.00000 40 -19.2193 2.00000 41 -19.2151 2.00000 42 -19.2021 2.00000 43 -19.1915 2.00000 44 -19.1802 2.00000 45 -19.1746 2.00000 46 -19.1728 2.00000 47 -19.1094 2.00000 48 -19.1027 2.00000 49 -19.0812 2.00000 50 -19.0547 2.00000 51 -18.9702 2.00000 52 -18.9390 2.00000 53 -18.9357 2.00000 54 -18.9306 2.00000 55 -18.8864 2.00000 56 -18.8729 2.00000 57 -18.8728 2.00000 58 -18.8704 2.00000 59 -18.8394 2.00000 60 -18.8154 2.00000 61 -18.7818 2.00000 62 -18.7541 2.00000 63 -13.4183 2.00000 64 -13.4183 2.00000 65 -12.8434 2.00000 66 -12.8427 2.00000 67 -12.7919 2.00000 68 -12.7914 2.00000 69 -12.7054 2.00000 70 -12.7049 2.00000 71 -11.4790 2.00000 72 -11.4786 2.00000 73 -11.4708 2.00000 74 -11.4699 2.00000 75 -11.4397 2.00000 76 -11.4395 2.00000 77 -11.1855 2.00000 78 -11.1854 2.00000 79 -11.1630 2.00000 80 -11.1628 2.00000 81 -11.1516 2.00000 82 -11.1514 2.00000 83 -11.1291 2.00000 84 -11.1289 2.00000 85 -11.0981 2.00000 86 -11.0980 2.00000 87 -11.0673 2.00000 88 -11.0672 2.00000 89 -11.0453 2.00000 90 -11.0449 2.00000 91 -11.0401 2.00000 92 -11.0399 2.00000 93 -11.0282 2.00000 94 -11.0282 2.00000 95 -9.4665 2.00000 96 -9.3236 2.00000 97 -9.2600 2.00000 98 -9.1292 2.00000 99 -9.0112 2.00000 100 -8.8810 2.00000 101 -8.7894 2.00000 102 -8.6738 2.00000 103 -8.0378 2.00000 104 -7.9142 2.00000 105 -7.8538 2.00000 106 -7.7099 2.00000 107 -7.6867 2.00000 108 -7.6664 2.00000 109 -7.6208 2.00000 110 -7.6191 2.00000 111 -7.5499 2.00000 112 -7.5407 2.00000 113 -7.4598 2.00000 114 -7.4280 2.00000 115 -7.4188 2.00000 116 -7.4098 2.00000 117 -7.3808 2.00000 118 -7.3737 2.00000 119 -7.3010 2.00000 120 -7.2919 2.00000 121 -7.2559 2.00000 122 -7.2146 2.00000 123 -7.1593 2.00000 124 -7.0843 2.00000 125 -7.0135 2.00000 126 -7.0016 2.00000 127 -6.9740 2.00000 128 -6.9350 2.00000 129 -6.7395 2.00000 130 -6.7255 2.00000 131 -6.6867 2.00000 132 -6.6505 2.00000 133 -6.6075 2.00000 134 -6.5817 2.00000 135 -6.5527 2.00000 136 -6.5175 2.00000 137 -6.4225 2.00000 138 -6.3615 2.00000 139 -6.3446 2.00000 140 -6.2403 2.00000 141 -6.2283 2.00000 142 -6.2078 2.00000 143 -6.0889 2.00000 144 -6.0867 2.00000 145 -5.9539 2.00000 146 -5.9366 2.00000 147 -5.7475 2.00000 148 -5.7243 2.00000 149 -5.3278 2.00000 150 -5.3088 2.00000 151 -5.1754 2.00000 152 -5.1210 2.00000 153 -4.9079 2.00000 154 -4.8915 2.00000 155 -4.8539 2.00000 156 -4.7957 2.00000 157 -4.7619 2.00000 158 -4.7195 2.00000 159 -4.5849 2.00000 160 -4.5736 2.00000 161 -4.5288 2.00000 162 -4.5108 2.00000 163 -4.4321 2.00000 164 -4.4204 2.00000 165 -4.3267 2.00000 166 -4.3252 2.00000 167 -4.1512 2.00000 168 -4.1260 2.00000 169 -3.8266 2.00000 170 -3.7708 2.00000 171 -3.7194 2.00000 172 -3.6945 2.00000 173 -3.6404 2.00000 174 -3.6061 2.00000 175 -3.5627 2.00000 176 -3.5236 2.00000 177 -3.4704 2.00000 178 -3.4564 2.00000 179 -3.4066 2.00000 180 -3.3867 2.00000 181 -3.2697 2.00000 182 -3.2618 2.00000 183 -3.2356 2.00000 184 -3.2346 2.00000 185 -3.1893 2.00000 186 -3.1776 2.00000 187 -3.1727 2.00000 188 -3.1694 2.00000 189 -3.1338 2.00000 190 -3.1063 2.00000 191 -3.0686 2.00000 192 -2.9848 2.00000 193 -2.9788 2.00000 194 -2.9503 2.00000 195 -2.9262 2.00000 196 -2.8996 2.00000 197 -2.8786 2.00000 198 -2.8357 2.00000 199 -2.8036 2.00000 200 -2.7439 2.00000 201 -2.7138 2.00000 202 -2.7043 2.00000 203 -2.5848 2.00000 204 -2.5714 2.00000 205 -2.5574 2.00000 206 -2.5453 2.00000 207 -2.5275 2.00000 208 -2.5120 2.00000 209 -2.4218 2.00000 210 -2.3872 2.00000 211 -2.3107 2.00000 212 -2.3098 2.00000 213 -2.2474 2.00000 214 -2.2431 2.00000 215 -2.2124 2.00000 216 -2.1984 2.00000 217 -2.1591 2.00000 218 -2.1258 2.00000 219 -2.1236 2.00000 220 -1.9984 2.00000 221 -1.9862 2.00000 222 -1.9490 2.00000 223 -1.9043 2.00000 224 -1.7819 2.00000 225 -1.7808 2.00000 226 -1.7725 2.00000 227 -1.7247 2.00000 228 -1.7146 2.00000 229 -1.5756 2.00000 230 -1.5739 2.00000 231 -1.5294 2.00000 232 -1.5235 2.00000 233 -1.5094 2.00000 234 -1.4570 2.00000 235 -1.4033 2.00000 236 -1.3973 2.00000 237 -1.3260 2.00000 238 -1.2687 2.00000 239 -1.2655 2.00000 240 -1.2091 2.00000 241 -1.2067 2.00000 242 -1.1866 2.00000 243 -1.1739 2.00000 244 -1.1593 2.00000 245 -1.1310 2.00000 246 -1.1118 2.00000 247 -1.0977 2.00000 248 -1.0755 2.00000 249 -1.0376 2.00000 250 -1.0159 2.00000 251 -1.0107 2.00000 252 -1.0014 2.00000 253 -0.9827 2.00000 254 -0.9617 2.00000 255 -0.9295 2.00000 256 -0.9256 2.00000 257 -0.9106 2.00000 258 -0.8947 2.00000 259 -0.8783 2.00000 260 -0.8574 2.00000 261 -0.8510 2.00000 262 -0.8271 2.00000 263 -0.8134 2.00000 264 -0.7864 2.00000 265 -0.7863 2.00000 266 -0.7708 2.00000 267 -0.7682 2.00000 268 -0.7491 2.00000 269 -0.7188 2.00000 270 -0.7133 2.00000 271 -0.6817 2.00000 272 -0.6498 2.00000 273 -0.6487 2.00000 274 -0.6214 2.00000 275 -0.5742 2.00000 276 -0.5630 2.00000 277 -0.5563 2.00000 278 -0.4935 2.00000 279 -0.3693 2.00000 280 -0.3590 2.00000 281 5.0244 0.00000 282 5.1810 0.00000 283 6.1112 0.00000 284 6.2057 0.00000 285 6.4390 0.00000 286 6.6322 0.00000 287 6.6538 0.00000 288 6.7724 0.00000 289 6.9255 0.00000 290 7.0275 0.00000 291 7.1183 0.00000 292 7.2066 0.00000 293 7.2770 0.00000 294 7.3075 0.00000 295 7.3213 0.00000 296 7.3625 0.00000 297 7.3942 0.00000 298 7.5146 0.00000 299 7.5676 0.00000 300 7.5705 0.00000 301 7.6444 0.00000 302 7.6460 0.00000 303 7.7216 0.00000 304 7.7633 0.00000 305 7.7942 0.00000 306 7.8008 0.00000 307 7.8848 0.00000 308 7.9212 0.00000 309 7.9245 0.00000 310 7.9549 0.00000 311 7.9722 0.00000 312 8.0138 0.00000 313 8.0576 0.00000 314 8.0612 0.00000 315 8.0863 0.00000 316 8.1139 0.00000 317 8.1566 0.00000 318 8.2090 0.00000 319 8.2191 0.00000 320 8.2582 0.00000 321 8.3258 0.00000 322 8.3365 0.00000 323 8.3664 0.00000 324 8.4102 0.00000 325 8.4454 0.00000 326 8.4735 0.00000 327 8.4994 0.00000 328 8.5077 0.00000 329 8.5419 0.00000 330 8.5455 0.00000 331 8.5704 0.00000 332 8.6529 0.00000 333 8.6607 0.00000 334 8.7153 0.00000 335 8.7390 0.00000 336 8.7993 0.00000 337 8.8001 0.00000 338 8.8616 0.00000 339 8.8632 0.00000 340 8.9399 0.00000 341 8.9512 0.00000 342 8.9971 0.00000 343 8.9975 0.00000 344 9.0307 0.00000 345 9.0340 0.00000 346 9.0513 0.00000 347 9.1449 0.00000 348 9.1818 0.00000 349 9.1971 0.00000 350 9.2172 0.00000 351 9.2234 0.00000 352 9.2586 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9648 2.00000 2 -27.9648 2.00000 3 -27.6510 2.00000 4 -27.6510 2.00000 5 -27.5497 2.00000 6 -27.5496 2.00000 7 -27.5433 2.00000 8 -27.5432 2.00000 9 -23.4644 2.00000 10 -23.4581 2.00000 11 -23.4001 2.00000 12 -23.3935 2.00000 13 -23.1382 2.00000 14 -23.1306 2.00000 15 -23.0760 2.00000 16 -23.0735 2.00000 17 -19.9806 2.00000 18 -19.9427 2.00000 19 -19.9259 2.00000 20 -19.8852 2.00000 21 -19.7640 2.00000 22 -19.7461 2.00000 23 -19.7327 2.00000 24 -19.7305 2.00000 25 -19.6856 2.00000 26 -19.6566 2.00000 27 -19.6373 2.00000 28 -19.6350 2.00000 29 -19.5606 2.00000 30 -19.5502 2.00000 31 -19.5452 2.00000 32 -19.5322 2.00000 33 -19.5300 2.00000 34 -19.5282 2.00000 35 -19.4803 2.00000 36 -19.4803 2.00000 37 -19.2999 2.00000 38 -19.2758 2.00000 39 -19.2340 2.00000 40 -19.2196 2.00000 41 -19.2137 2.00000 42 -19.2032 2.00000 43 -19.1932 2.00000 44 -19.1765 2.00000 45 -19.1757 2.00000 46 -19.1726 2.00000 47 -19.1070 2.00000 48 -19.0999 2.00000 49 -19.0766 2.00000 50 -19.0622 2.00000 51 -18.9708 2.00000 52 -18.9382 2.00000 53 -18.9359 2.00000 54 -18.9314 2.00000 55 -18.8871 2.00000 56 -18.8724 2.00000 57 -18.8715 2.00000 58 -18.8711 2.00000 59 -18.8395 2.00000 60 -18.8153 2.00000 61 -18.7819 2.00000 62 -18.7543 2.00000 63 -13.4191 2.00000 64 -13.4176 2.00000 65 -12.8459 2.00000 66 -12.8402 2.00000 67 -12.7928 2.00000 68 -12.7901 2.00000 69 -12.7070 2.00000 70 -12.7033 2.00000 71 -11.4794 2.00000 72 -11.4784 2.00000 73 -11.4707 2.00000 74 -11.4701 2.00000 75 -11.4397 2.00000 76 -11.4395 2.00000 77 -11.1873 2.00000 78 -11.1832 2.00000 79 -11.1628 2.00000 80 -11.1588 2.00000 81 -11.1565 2.00000 82 -11.1523 2.00000 83 -11.1317 2.00000 84 -11.1247 2.00000 85 -11.1003 2.00000 86 -11.0973 2.00000 87 -11.0695 2.00000 88 -11.0651 2.00000 89 -11.0478 2.00000 90 -11.0416 2.00000 91 -11.0406 2.00000 92 -11.0397 2.00000 93 -11.0294 2.00000 94 -11.0273 2.00000 95 -9.4761 2.00000 96 -9.2932 2.00000 97 -9.2644 2.00000 98 -9.1135 2.00000 99 -9.0420 2.00000 100 -8.8658 2.00000 101 -8.8540 2.00000 102 -8.6190 2.00000 103 -8.0424 2.00000 104 -7.9017 2.00000 105 -7.8596 2.00000 106 -7.7194 2.00000 107 -7.7049 2.00000 108 -7.6633 2.00000 109 -7.6260 2.00000 110 -7.6054 2.00000 111 -7.5945 2.00000 112 -7.4667 2.00000 113 -7.4566 2.00000 114 -7.4349 2.00000 115 -7.4348 2.00000 116 -7.4129 2.00000 117 -7.3775 2.00000 118 -7.3438 2.00000 119 -7.2938 2.00000 120 -7.2793 2.00000 121 -7.2560 2.00000 122 -7.2516 2.00000 123 -7.1994 2.00000 124 -7.0855 2.00000 125 -7.0157 2.00000 126 -6.9746 2.00000 127 -6.9734 2.00000 128 -6.8867 2.00000 129 -6.8159 2.00000 130 -6.7619 2.00000 131 -6.6455 2.00000 132 -6.6321 2.00000 133 -6.6069 2.00000 134 -6.5694 2.00000 135 -6.5407 2.00000 136 -6.5305 2.00000 137 -6.4262 2.00000 138 -6.3604 2.00000 139 -6.3599 2.00000 140 -6.2355 2.00000 141 -6.2262 2.00000 142 -6.2009 2.00000 143 -6.0986 2.00000 144 -6.0805 2.00000 145 -5.9641 2.00000 146 -5.9236 2.00000 147 -5.7381 2.00000 148 -5.7348 2.00000 149 -5.3567 2.00000 150 -5.2596 2.00000 151 -5.1978 2.00000 152 -5.1174 2.00000 153 -4.9312 2.00000 154 -4.8991 2.00000 155 -4.8080 2.00000 156 -4.8005 2.00000 157 -4.7743 2.00000 158 -4.6763 2.00000 159 -4.6397 2.00000 160 -4.5630 2.00000 161 -4.5090 2.00000 162 -4.5017 2.00000 163 -4.4973 2.00000 164 -4.3680 2.00000 165 -4.3404 2.00000 166 -4.3325 2.00000 167 -4.1569 2.00000 168 -4.1207 2.00000 169 -3.8415 2.00000 170 -3.7459 2.00000 171 -3.7416 2.00000 172 -3.6901 2.00000 173 -3.6378 2.00000 174 -3.6285 2.00000 175 -3.5239 2.00000 176 -3.5094 2.00000 177 -3.5021 2.00000 178 -3.4197 2.00000 179 -3.4141 2.00000 180 -3.4073 2.00000 181 -3.2968 2.00000 182 -3.2723 2.00000 183 -3.2361 2.00000 184 -3.2277 2.00000 185 -3.1996 2.00000 186 -3.1754 2.00000 187 -3.1649 2.00000 188 -3.1560 2.00000 189 -3.1092 2.00000 190 -3.1033 2.00000 191 -3.0757 2.00000 192 -3.0092 2.00000 193 -2.9947 2.00000 194 -2.9381 2.00000 195 -2.9152 2.00000 196 -2.8872 2.00000 197 -2.8701 2.00000 198 -2.8211 2.00000 199 -2.7929 2.00000 200 -2.7415 2.00000 201 -2.7316 2.00000 202 -2.6827 2.00000 203 -2.5877 2.00000 204 -2.5813 2.00000 205 -2.5630 2.00000 206 -2.5520 2.00000 207 -2.5372 2.00000 208 -2.4948 2.00000 209 -2.4330 2.00000 210 -2.3864 2.00000 211 -2.3336 2.00000 212 -2.2777 2.00000 213 -2.2526 2.00000 214 -2.2419 2.00000 215 -2.2038 2.00000 216 -2.2016 2.00000 217 -2.1885 2.00000 218 -2.1194 2.00000 219 -2.0644 2.00000 220 -2.0161 2.00000 221 -1.9801 2.00000 222 -1.9589 2.00000 223 -1.9208 2.00000 224 -1.7937 2.00000 225 -1.7711 2.00000 226 -1.7689 2.00000 227 -1.7639 2.00000 228 -1.7004 2.00000 229 -1.5806 2.00000 230 -1.5596 2.00000 231 -1.5296 2.00000 232 -1.5172 2.00000 233 -1.5121 2.00000 234 -1.4522 2.00000 235 -1.4020 2.00000 236 -1.3919 2.00000 237 -1.3351 2.00000 238 -1.2632 2.00000 239 -1.2611 2.00000 240 -1.2423 2.00000 241 -1.2186 2.00000 242 -1.1874 2.00000 243 -1.1689 2.00000 244 -1.1664 2.00000 245 -1.1207 2.00000 246 -1.1111 2.00000 247 -1.0698 2.00000 248 -1.0624 2.00000 249 -1.0563 2.00000 250 -1.0405 2.00000 251 -1.0055 2.00000 252 -0.9938 2.00000 253 -0.9674 2.00000 254 -0.9491 2.00000 255 -0.9450 2.00000 256 -0.9138 2.00000 257 -0.9019 2.00000 258 -0.8846 2.00000 259 -0.8789 2.00000 260 -0.8788 2.00000 261 -0.8622 2.00000 262 -0.8452 2.00000 263 -0.8303 2.00000 264 -0.7964 2.00000 265 -0.7768 2.00000 266 -0.7760 2.00000 267 -0.7626 2.00000 268 -0.7223 2.00000 269 -0.7121 2.00000 270 -0.6930 2.00000 271 -0.6808 2.00000 272 -0.6689 2.00000 273 -0.6524 2.00000 274 -0.6208 2.00000 275 -0.5865 2.00000 276 -0.5626 2.00000 277 -0.5581 2.00000 278 -0.4950 2.00000 279 -0.3653 2.00000 280 -0.3527 2.00000 281 5.2115 0.00000 282 5.4065 0.00000 283 5.4447 0.00000 284 5.9917 0.00000 285 6.5735 0.00000 286 6.6571 0.00000 287 6.8750 0.00000 288 6.9404 0.00000 289 6.9790 0.00000 290 7.0963 0.00000 291 7.1277 0.00000 292 7.1496 0.00000 293 7.2877 0.00000 294 7.3620 0.00000 295 7.3715 0.00000 296 7.3812 0.00000 297 7.4006 0.00000 298 7.4466 0.00000 299 7.4515 0.00000 300 7.5498 0.00000 301 7.5979 0.00000 302 7.7377 0.00000 303 7.7513 0.00000 304 7.7807 0.00000 305 7.8078 0.00000 306 7.8451 0.00000 307 7.8671 0.00000 308 7.9052 0.00000 309 7.9060 0.00000 310 7.9581 0.00000 311 7.9971 0.00000 312 8.0054 0.00000 313 8.0369 0.00000 314 8.0592 0.00000 315 8.0856 0.00000 316 8.0929 0.00000 317 8.1456 0.00000 318 8.1563 0.00000 319 8.1840 0.00000 320 8.2535 0.00000 321 8.2546 0.00000 322 8.2805 0.00000 323 8.4063 0.00000 324 8.4119 0.00000 325 8.4406 0.00000 326 8.4777 0.00000 327 8.5033 0.00000 328 8.5219 0.00000 329 8.5586 0.00000 330 8.5854 0.00000 331 8.6425 0.00000 332 8.7008 0.00000 333 8.7200 0.00000 334 8.7332 0.00000 335 8.7508 0.00000 336 8.7760 0.00000 337 8.7973 0.00000 338 8.8022 0.00000 339 8.8311 0.00000 340 8.8532 0.00000 341 8.9098 0.00000 342 8.9213 0.00000 343 8.9321 0.00000 344 9.0309 0.00000 345 9.0623 0.00000 346 9.0652 0.00000 347 9.0744 0.00000 348 9.1134 0.00000 349 9.1558 0.00000 350 9.1980 0.00000 351 9.2461 0.00000 352 9.2478 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9648 2.00000 2 -27.9648 2.00000 3 -27.6510 2.00000 4 -27.6510 2.00000 5 -27.5497 2.00000 6 -27.5496 2.00000 7 -27.5433 2.00000 8 -27.5432 2.00000 9 -23.4656 2.00000 10 -23.4561 2.00000 11 -23.3982 2.00000 12 -23.3950 2.00000 13 -23.1374 2.00000 14 -23.1320 2.00000 15 -23.0772 2.00000 16 -23.0724 2.00000 17 -19.9887 2.00000 18 -19.9545 2.00000 19 -19.9187 2.00000 20 -19.8732 2.00000 21 -19.7627 2.00000 22 -19.7569 2.00000 23 -19.7255 2.00000 24 -19.7244 2.00000 25 -19.6784 2.00000 26 -19.6647 2.00000 27 -19.6337 2.00000 28 -19.6312 2.00000 29 -19.5741 2.00000 30 -19.5656 2.00000 31 -19.5356 2.00000 32 -19.5343 2.00000 33 -19.5340 2.00000 34 -19.5040 2.00000 35 -19.4842 2.00000 36 -19.4781 2.00000 37 -19.3016 2.00000 38 -19.2702 2.00000 39 -19.2241 2.00000 40 -19.2231 2.00000 41 -19.2120 2.00000 42 -19.2005 2.00000 43 -19.1904 2.00000 44 -19.1859 2.00000 45 -19.1740 2.00000 46 -19.1640 2.00000 47 -19.1104 2.00000 48 -19.0981 2.00000 49 -19.0966 2.00000 50 -19.0534 2.00000 51 -18.9693 2.00000 52 -18.9418 2.00000 53 -18.9359 2.00000 54 -18.9332 2.00000 55 -18.8858 2.00000 56 -18.8746 2.00000 57 -18.8740 2.00000 58 -18.8732 2.00000 59 -18.8385 2.00000 60 -18.8146 2.00000 61 -18.7818 2.00000 62 -18.7541 2.00000 63 -13.4215 2.00000 64 -13.4210 2.00000 65 -12.8479 2.00000 66 -12.8422 2.00000 67 -12.7834 2.00000 68 -12.7821 2.00000 69 -12.7073 2.00000 70 -12.7026 2.00000 71 -11.4799 2.00000 72 -11.4792 2.00000 73 -11.4716 2.00000 74 -11.4696 2.00000 75 -11.4436 2.00000 76 -11.4430 2.00000 77 -11.1873 2.00000 78 -11.1829 2.00000 79 -11.1636 2.00000 80 -11.1582 2.00000 81 -11.1554 2.00000 82 -11.1528 2.00000 83 -11.1327 2.00000 84 -11.1260 2.00000 85 -11.1005 2.00000 86 -11.0961 2.00000 87 -11.0694 2.00000 88 -11.0650 2.00000 89 -11.0464 2.00000 90 -11.0423 2.00000 91 -11.0414 2.00000 92 -11.0403 2.00000 93 -11.0297 2.00000 94 -11.0266 2.00000 95 -9.4357 2.00000 96 -9.2439 2.00000 97 -9.2313 2.00000 98 -9.1007 2.00000 99 -9.0457 2.00000 100 -8.8983 2.00000 101 -8.8895 2.00000 102 -8.7304 2.00000 103 -8.0121 2.00000 104 -7.9420 2.00000 105 -7.9121 2.00000 106 -7.7008 2.00000 107 -7.6969 2.00000 108 -7.6850 2.00000 109 -7.6249 2.00000 110 -7.5892 2.00000 111 -7.5838 2.00000 112 -7.4943 2.00000 113 -7.4816 2.00000 114 -7.4466 2.00000 115 -7.4269 2.00000 116 -7.4098 2.00000 117 -7.3836 2.00000 118 -7.3332 2.00000 119 -7.3090 2.00000 120 -7.2932 2.00000 121 -7.2621 2.00000 122 -7.1818 2.00000 123 -7.1691 2.00000 124 -7.0904 2.00000 125 -7.0505 2.00000 126 -6.9445 2.00000 127 -6.9074 2.00000 128 -6.8960 2.00000 129 -6.7605 2.00000 130 -6.7219 2.00000 131 -6.6933 2.00000 132 -6.6512 2.00000 133 -6.5867 2.00000 134 -6.5797 2.00000 135 -6.5530 2.00000 136 -6.5135 2.00000 137 -6.3963 2.00000 138 -6.3441 2.00000 139 -6.2959 2.00000 140 -6.2789 2.00000 141 -6.2746 2.00000 142 -6.1607 2.00000 143 -6.1414 2.00000 144 -6.1307 2.00000 145 -5.9537 2.00000 146 -5.9349 2.00000 147 -5.7520 2.00000 148 -5.7111 2.00000 149 -5.3448 2.00000 150 -5.2727 2.00000 151 -5.1284 2.00000 152 -5.1112 2.00000 153 -4.9707 2.00000 154 -4.8811 2.00000 155 -4.8207 2.00000 156 -4.8152 2.00000 157 -4.8023 2.00000 158 -4.6579 2.00000 159 -4.6195 2.00000 160 -4.5822 2.00000 161 -4.5538 2.00000 162 -4.5283 2.00000 163 -4.4566 2.00000 164 -4.3628 2.00000 165 -4.3197 2.00000 166 -4.2859 2.00000 167 -4.2249 2.00000 168 -4.2013 2.00000 169 -3.8145 2.00000 170 -3.7980 2.00000 171 -3.7695 2.00000 172 -3.6487 2.00000 173 -3.6094 2.00000 174 -3.5706 2.00000 175 -3.4952 2.00000 176 -3.4572 2.00000 177 -3.4130 2.00000 178 -3.3617 2.00000 179 -3.3597 2.00000 180 -3.3191 2.00000 181 -3.3140 2.00000 182 -3.2616 2.00000 183 -3.2129 2.00000 184 -3.2104 2.00000 185 -3.1886 2.00000 186 -3.1831 2.00000 187 -3.1553 2.00000 188 -3.1492 2.00000 189 -3.1250 2.00000 190 -3.1109 2.00000 191 -3.0773 2.00000 192 -3.0608 2.00000 193 -3.0354 2.00000 194 -2.9757 2.00000 195 -2.9521 2.00000 196 -2.9159 2.00000 197 -2.9030 2.00000 198 -2.8719 2.00000 199 -2.8124 2.00000 200 -2.7816 2.00000 201 -2.7420 2.00000 202 -2.6698 2.00000 203 -2.6378 2.00000 204 -2.6182 2.00000 205 -2.6177 2.00000 206 -2.6065 2.00000 207 -2.5423 2.00000 208 -2.5299 2.00000 209 -2.4060 2.00000 210 -2.3935 2.00000 211 -2.3218 2.00000 212 -2.2908 2.00000 213 -2.2456 2.00000 214 -2.2372 2.00000 215 -2.1982 2.00000 216 -2.1924 2.00000 217 -2.1441 2.00000 218 -2.0232 2.00000 219 -2.0121 2.00000 220 -2.0018 2.00000 221 -1.9703 2.00000 222 -1.9492 2.00000 223 -1.8879 2.00000 224 -1.7991 2.00000 225 -1.7642 2.00000 226 -1.7578 2.00000 227 -1.7405 2.00000 228 -1.7351 2.00000 229 -1.5536 2.00000 230 -1.5493 2.00000 231 -1.5279 2.00000 232 -1.5236 2.00000 233 -1.5132 2.00000 234 -1.4749 2.00000 235 -1.4286 2.00000 236 -1.4046 2.00000 237 -1.3228 2.00000 238 -1.2968 2.00000 239 -1.2624 2.00000 240 -1.2129 2.00000 241 -1.1941 2.00000 242 -1.1738 2.00000 243 -1.1717 2.00000 244 -1.1694 2.00000 245 -1.1431 2.00000 246 -1.1040 2.00000 247 -1.0762 2.00000 248 -1.0485 2.00000 249 -1.0374 2.00000 250 -1.0355 2.00000 251 -1.0003 2.00000 252 -0.9882 2.00000 253 -0.9654 2.00000 254 -0.9511 2.00000 255 -0.9363 2.00000 256 -0.9153 2.00000 257 -0.9082 2.00000 258 -0.9016 2.00000 259 -0.8875 2.00000 260 -0.8849 2.00000 261 -0.8670 2.00000 262 -0.8589 2.00000 263 -0.8432 2.00000 264 -0.8187 2.00000 265 -0.7999 2.00000 266 -0.7902 2.00000 267 -0.7470 2.00000 268 -0.7463 2.00000 269 -0.7290 2.00000 270 -0.7168 2.00000 271 -0.7101 2.00000 272 -0.6540 2.00000 273 -0.6514 2.00000 274 -0.6387 2.00000 275 -0.5742 2.00000 276 -0.5713 2.00000 277 -0.5465 2.00000 278 -0.5428 2.00000 279 -0.3650 2.00000 280 -0.3390 2.00000 281 5.2451 0.00000 282 5.4628 0.00000 283 6.2351 0.00000 284 6.2420 0.00000 285 6.3532 0.00000 286 6.4530 0.00000 287 6.5972 0.00000 288 6.7904 0.00000 289 6.8068 0.00000 290 6.8802 0.00000 291 7.0330 0.00000 292 7.0773 0.00000 293 7.1223 0.00000 294 7.1593 0.00000 295 7.2829 0.00000 296 7.3330 0.00000 297 7.3342 0.00000 298 7.3392 0.00000 299 7.3778 0.00000 300 7.6168 0.00000 301 7.6171 0.00000 302 7.6303 0.00000 303 7.7260 0.00000 304 7.7843 0.00000 305 7.7867 0.00000 306 7.8363 0.00000 307 7.8751 0.00000 308 7.9450 0.00000 309 7.9633 0.00000 310 8.0429 0.00000 311 8.0507 0.00000 312 8.0633 0.00000 313 8.0747 0.00000 314 8.0862 0.00000 315 8.1258 0.00000 316 8.2001 0.00000 317 8.2293 0.00000 318 8.2460 0.00000 319 8.2597 0.00000 320 8.2949 0.00000 321 8.3347 0.00000 322 8.4081 0.00000 323 8.4174 0.00000 324 8.4353 0.00000 325 8.4880 0.00000 326 8.5121 0.00000 327 8.5390 0.00000 328 8.5791 0.00000 329 8.5826 0.00000 330 8.5926 0.00000 331 8.6041 0.00000 332 8.7615 0.00000 333 8.7698 0.00000 334 8.7787 0.00000 335 8.7929 0.00000 336 8.8012 0.00000 337 8.8389 0.00000 338 8.8816 0.00000 339 8.9092 0.00000 340 8.9116 0.00000 341 8.9201 0.00000 342 8.9488 0.00000 343 8.9834 0.00000 344 8.9868 0.00000 345 9.0827 0.00000 346 9.0842 0.00000 347 9.1091 0.00000 348 9.1218 0.00000 349 9.1315 0.00000 350 9.1323 0.00000 351 9.2363 0.00000 352 9.2867 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9648 2.00000 2 -27.9648 2.00000 3 -27.6510 2.00000 4 -27.6510 2.00000 5 -27.5496 2.00000 6 -27.5496 2.00000 7 -27.5432 2.00000 8 -27.5432 2.00000 9 -23.4649 2.00000 10 -23.4570 2.00000 11 -23.3991 2.00000 12 -23.3942 2.00000 13 -23.1380 2.00000 14 -23.1315 2.00000 15 -23.0767 2.00000 16 -23.0730 2.00000 17 -19.9886 2.00000 18 -19.9548 2.00000 19 -19.9187 2.00000 20 -19.8738 2.00000 21 -19.7596 2.00000 22 -19.7554 2.00000 23 -19.7284 2.00000 24 -19.7268 2.00000 25 -19.6767 2.00000 26 -19.6651 2.00000 27 -19.6348 2.00000 28 -19.6330 2.00000 29 -19.5707 2.00000 30 -19.5677 2.00000 31 -19.5394 2.00000 32 -19.5346 2.00000 33 -19.5285 2.00000 34 -19.5077 2.00000 35 -19.4813 2.00000 36 -19.4788 2.00000 37 -19.2983 2.00000 38 -19.2731 2.00000 39 -19.2286 2.00000 40 -19.2187 2.00000 41 -19.2141 2.00000 42 -19.2015 2.00000 43 -19.1928 2.00000 44 -19.1836 2.00000 45 -19.1738 2.00000 46 -19.1652 2.00000 47 -19.1056 2.00000 48 -19.1028 2.00000 49 -19.0873 2.00000 50 -19.0594 2.00000 51 -18.9706 2.00000 52 -18.9419 2.00000 53 -18.9350 2.00000 54 -18.9336 2.00000 55 -18.8865 2.00000 56 -18.8754 2.00000 57 -18.8738 2.00000 58 -18.8716 2.00000 59 -18.8387 2.00000 60 -18.8146 2.00000 61 -18.7817 2.00000 62 -18.7544 2.00000 63 -13.4214 2.00000 64 -13.4211 2.00000 65 -12.8453 2.00000 66 -12.8450 2.00000 67 -12.7830 2.00000 68 -12.7824 2.00000 69 -12.7049 2.00000 70 -12.7047 2.00000 71 -11.4799 2.00000 72 -11.4795 2.00000 73 -11.4710 2.00000 74 -11.4702 2.00000 75 -11.4434 2.00000 76 -11.4431 2.00000 77 -11.1854 2.00000 78 -11.1854 2.00000 79 -11.1630 2.00000 80 -11.1627 2.00000 81 -11.1517 2.00000 82 -11.1514 2.00000 83 -11.1304 2.00000 84 -11.1302 2.00000 85 -11.0980 2.00000 86 -11.0980 2.00000 87 -11.0671 2.00000 88 -11.0670 2.00000 89 -11.0447 2.00000 90 -11.0444 2.00000 91 -11.0411 2.00000 92 -11.0409 2.00000 93 -11.0281 2.00000 94 -11.0279 2.00000 95 -9.4362 2.00000 96 -9.2429 2.00000 97 -9.2289 2.00000 98 -9.0939 2.00000 99 -9.0483 2.00000 100 -8.9083 2.00000 101 -8.8909 2.00000 102 -8.7260 2.00000 103 -8.0110 2.00000 104 -7.9445 2.00000 105 -7.9099 2.00000 106 -7.7096 2.00000 107 -7.7057 2.00000 108 -7.6618 2.00000 109 -7.6280 2.00000 110 -7.5885 2.00000 111 -7.5626 2.00000 112 -7.5567 2.00000 113 -7.4926 2.00000 114 -7.4285 2.00000 115 -7.4028 2.00000 116 -7.3831 2.00000 117 -7.3741 2.00000 118 -7.3593 2.00000 119 -7.2945 2.00000 120 -7.2843 2.00000 121 -7.2635 2.00000 122 -7.1892 2.00000 123 -7.1821 2.00000 124 -7.0880 2.00000 125 -7.0645 2.00000 126 -6.9371 2.00000 127 -6.8999 2.00000 128 -6.8931 2.00000 129 -6.7591 2.00000 130 -6.7402 2.00000 131 -6.6965 2.00000 132 -6.6779 2.00000 133 -6.5763 2.00000 134 -6.5560 2.00000 135 -6.5442 2.00000 136 -6.5441 2.00000 137 -6.3789 2.00000 138 -6.3074 2.00000 139 -6.3042 2.00000 140 -6.3015 2.00000 141 -6.2702 2.00000 142 -6.1530 2.00000 143 -6.1471 2.00000 144 -6.1416 2.00000 145 -5.9488 2.00000 146 -5.9383 2.00000 147 -5.7400 2.00000 148 -5.7240 2.00000 149 -5.3203 2.00000 150 -5.2832 2.00000 151 -5.1385 2.00000 152 -5.1260 2.00000 153 -4.9265 2.00000 154 -4.9220 2.00000 155 -4.8375 2.00000 156 -4.8027 2.00000 157 -4.7462 2.00000 158 -4.7215 2.00000 159 -4.5852 2.00000 160 -4.5664 2.00000 161 -4.5653 2.00000 162 -4.5389 2.00000 163 -4.4237 2.00000 164 -4.4137 2.00000 165 -4.3183 2.00000 166 -4.2927 2.00000 167 -4.2297 2.00000 168 -4.1965 2.00000 169 -3.8209 2.00000 170 -3.8015 2.00000 171 -3.7605 2.00000 172 -3.6329 2.00000 173 -3.5989 2.00000 174 -3.5937 2.00000 175 -3.5080 2.00000 176 -3.4426 2.00000 177 -3.3913 2.00000 178 -3.3531 2.00000 179 -3.3520 2.00000 180 -3.3489 2.00000 181 -3.3271 2.00000 182 -3.2479 2.00000 183 -3.2284 2.00000 184 -3.2187 2.00000 185 -3.1943 2.00000 186 -3.1775 2.00000 187 -3.1656 2.00000 188 -3.1313 2.00000 189 -3.1175 2.00000 190 -3.1012 2.00000 191 -3.0777 2.00000 192 -3.0500 2.00000 193 -3.0451 2.00000 194 -2.9493 2.00000 195 -2.9490 2.00000 196 -2.9283 2.00000 197 -2.8854 2.00000 198 -2.8609 2.00000 199 -2.7920 2.00000 200 -2.7854 2.00000 201 -2.7434 2.00000 202 -2.7348 2.00000 203 -2.6412 2.00000 204 -2.6369 2.00000 205 -2.6094 2.00000 206 -2.5857 2.00000 207 -2.5452 2.00000 208 -2.5384 2.00000 209 -2.3998 2.00000 210 -2.3685 2.00000 211 -2.3140 2.00000 212 -2.2900 2.00000 213 -2.2558 2.00000 214 -2.2477 2.00000 215 -2.1883 2.00000 216 -2.1754 2.00000 217 -2.1664 2.00000 218 -2.0391 2.00000 219 -2.0350 2.00000 220 -1.9720 2.00000 221 -1.9707 2.00000 222 -1.9473 2.00000 223 -1.8956 2.00000 224 -1.7961 2.00000 225 -1.7726 2.00000 226 -1.7625 2.00000 227 -1.7495 2.00000 228 -1.7399 2.00000 229 -1.5569 2.00000 230 -1.5421 2.00000 231 -1.5320 2.00000 232 -1.5211 2.00000 233 -1.4881 2.00000 234 -1.4733 2.00000 235 -1.4333 2.00000 236 -1.3954 2.00000 237 -1.3280 2.00000 238 -1.3078 2.00000 239 -1.2595 2.00000 240 -1.2104 2.00000 241 -1.1863 2.00000 242 -1.1846 2.00000 243 -1.1707 2.00000 244 -1.1705 2.00000 245 -1.1235 2.00000 246 -1.1207 2.00000 247 -1.0818 2.00000 248 -1.0421 2.00000 249 -1.0413 2.00000 250 -1.0190 2.00000 251 -0.9985 2.00000 252 -0.9956 2.00000 253 -0.9827 2.00000 254 -0.9753 2.00000 255 -0.9487 2.00000 256 -0.9243 2.00000 257 -0.8972 2.00000 258 -0.8884 2.00000 259 -0.8867 2.00000 260 -0.8718 2.00000 261 -0.8574 2.00000 262 -0.8336 2.00000 263 -0.8129 2.00000 264 -0.8126 2.00000 265 -0.7975 2.00000 266 -0.7841 2.00000 267 -0.7802 2.00000 268 -0.7662 2.00000 269 -0.7182 2.00000 270 -0.7158 2.00000 271 -0.7014 2.00000 272 -0.6802 2.00000 273 -0.6480 2.00000 274 -0.6418 2.00000 275 -0.6052 2.00000 276 -0.5729 2.00000 277 -0.5614 2.00000 278 -0.4889 2.00000 279 -0.3650 2.00000 280 -0.3568 2.00000 281 5.4172 0.00000 282 5.6922 0.00000 283 5.8092 0.00000 284 5.8875 0.00000 285 6.4113 0.00000 286 6.4852 0.00000 287 6.6325 0.00000 288 6.7670 0.00000 289 6.7692 0.00000 290 6.9178 0.00000 291 7.0934 0.00000 292 7.1024 0.00000 293 7.1922 0.00000 294 7.2765 0.00000 295 7.3175 0.00000 296 7.3594 0.00000 297 7.3789 0.00000 298 7.4631 0.00000 299 7.5227 0.00000 300 7.5270 0.00000 301 7.6004 0.00000 302 7.6399 0.00000 303 7.6570 0.00000 304 7.7967 0.00000 305 7.8293 0.00000 306 7.8425 0.00000 307 7.8990 0.00000 308 7.9200 0.00000 309 7.9254 0.00000 310 7.9656 0.00000 311 8.0379 0.00000 312 8.0481 0.00000 313 8.0723 0.00000 314 8.1110 0.00000 315 8.1336 0.00000 316 8.1828 0.00000 317 8.2150 0.00000 318 8.2193 0.00000 319 8.2570 0.00000 320 8.2646 0.00000 321 8.3775 0.00000 322 8.3884 0.00000 323 8.4100 0.00000 324 8.4365 0.00000 325 8.4835 0.00000 326 8.4848 0.00000 327 8.5157 0.00000 328 8.5341 0.00000 329 8.5618 0.00000 330 8.5786 0.00000 331 8.6447 0.00000 332 8.6472 0.00000 333 8.6740 0.00000 334 8.7243 0.00000 335 8.7794 0.00000 336 8.8036 0.00000 337 8.8178 0.00000 338 8.8215 0.00000 339 8.8625 0.00000 340 8.9266 0.00000 341 8.9396 0.00000 342 9.0034 0.00000 343 9.0554 0.00000 344 9.0620 0.00000 345 9.1102 0.00000 346 9.1178 0.00000 347 9.1587 0.00000 348 9.1601 0.00000 349 9.1761 0.00000 350 9.1909 0.00000 351 9.2029 0.00000 352 9.2918 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9648 2.00000 2 -27.9648 2.00000 3 -27.6510 2.00000 4 -27.6510 2.00000 5 -27.5497 2.00000 6 -27.5496 2.00000 7 -27.5433 2.00000 8 -27.5432 2.00000 9 -23.4641 2.00000 10 -23.4578 2.00000 11 -23.4000 2.00000 12 -23.3934 2.00000 13 -23.1386 2.00000 14 -23.1309 2.00000 15 -23.0762 2.00000 16 -23.0736 2.00000 17 -19.9891 2.00000 18 -19.9541 2.00000 19 -19.9191 2.00000 20 -19.8730 2.00000 21 -19.7566 2.00000 22 -19.7563 2.00000 23 -19.7326 2.00000 24 -19.7274 2.00000 25 -19.6729 2.00000 26 -19.6654 2.00000 27 -19.6351 2.00000 28 -19.6347 2.00000 29 -19.5710 2.00000 30 -19.5675 2.00000 31 -19.5420 2.00000 32 -19.5304 2.00000 33 -19.5279 2.00000 34 -19.5116 2.00000 35 -19.4815 2.00000 36 -19.4768 2.00000 37 -19.2946 2.00000 38 -19.2751 2.00000 39 -19.2341 2.00000 40 -19.2174 2.00000 41 -19.2136 2.00000 42 -19.2023 2.00000 43 -19.1946 2.00000 44 -19.1804 2.00000 45 -19.1741 2.00000 46 -19.1669 2.00000 47 -19.1061 2.00000 48 -19.0955 2.00000 49 -19.0846 2.00000 50 -19.0651 2.00000 51 -18.9701 2.00000 52 -18.9419 2.00000 53 -18.9359 2.00000 54 -18.9342 2.00000 55 -18.8873 2.00000 56 -18.8763 2.00000 57 -18.8719 2.00000 58 -18.8713 2.00000 59 -18.8387 2.00000 60 -18.8147 2.00000 61 -18.7817 2.00000 62 -18.7545 2.00000 63 -13.4218 2.00000 64 -13.4207 2.00000 65 -12.8476 2.00000 66 -12.8426 2.00000 67 -12.7841 2.00000 68 -12.7812 2.00000 69 -12.7072 2.00000 70 -12.7024 2.00000 71 -11.4799 2.00000 72 -11.4796 2.00000 73 -11.4724 2.00000 74 -11.4688 2.00000 75 -11.4434 2.00000 76 -11.4432 2.00000 77 -11.1872 2.00000 78 -11.1830 2.00000 79 -11.1632 2.00000 80 -11.1590 2.00000 81 -11.1561 2.00000 82 -11.1523 2.00000 83 -11.1335 2.00000 84 -11.1253 2.00000 85 -11.1001 2.00000 86 -11.0971 2.00000 87 -11.0698 2.00000 88 -11.0645 2.00000 89 -11.0466 2.00000 90 -11.0421 2.00000 91 -11.0419 2.00000 92 -11.0400 2.00000 93 -11.0297 2.00000 94 -11.0264 2.00000 95 -9.4367 2.00000 96 -9.2406 2.00000 97 -9.2263 2.00000 98 -9.0850 2.00000 99 -9.0558 2.00000 100 -8.9102 2.00000 101 -8.8992 2.00000 102 -8.7210 2.00000 103 -8.0132 2.00000 104 -7.9423 2.00000 105 -7.9085 2.00000 106 -7.7214 2.00000 107 -7.6903 2.00000 108 -7.6775 2.00000 109 -7.6258 2.00000 110 -7.6009 2.00000 111 -7.5814 2.00000 112 -7.4937 2.00000 113 -7.4924 2.00000 114 -7.4387 2.00000 115 -7.4259 2.00000 116 -7.3901 2.00000 117 -7.3765 2.00000 118 -7.3136 2.00000 119 -7.2987 2.00000 120 -7.2775 2.00000 121 -7.2734 2.00000 122 -7.2104 2.00000 123 -7.1820 2.00000 124 -7.1048 2.00000 125 -7.0479 2.00000 126 -6.9276 2.00000 127 -6.8921 2.00000 128 -6.8812 2.00000 129 -6.7771 2.00000 130 -6.7686 2.00000 131 -6.6852 2.00000 132 -6.6371 2.00000 133 -6.6190 2.00000 134 -6.6183 2.00000 135 -6.5250 2.00000 136 -6.5036 2.00000 137 -6.3584 2.00000 138 -6.3081 2.00000 139 -6.3073 2.00000 140 -6.3004 2.00000 141 -6.2691 2.00000 142 -6.1780 2.00000 143 -6.1406 2.00000 144 -6.1292 2.00000 145 -5.9642 2.00000 146 -5.9189 2.00000 147 -5.7392 2.00000 148 -5.7314 2.00000 149 -5.3354 2.00000 150 -5.2256 2.00000 151 -5.1752 2.00000 152 -5.1221 2.00000 153 -4.9460 2.00000 154 -4.9149 2.00000 155 -4.8408 2.00000 156 -4.7979 2.00000 157 -4.7884 2.00000 158 -4.6552 2.00000 159 -4.6006 2.00000 160 -4.5599 2.00000 161 -4.5548 2.00000 162 -4.5461 2.00000 163 -4.4637 2.00000 164 -4.4008 2.00000 165 -4.3133 2.00000 166 -4.3005 2.00000 167 -4.2253 2.00000 168 -4.2024 2.00000 169 -3.8137 2.00000 170 -3.8012 2.00000 171 -3.7742 2.00000 172 -3.6305 2.00000 173 -3.6185 2.00000 174 -3.5682 2.00000 175 -3.4831 2.00000 176 -3.4325 2.00000 177 -3.3845 2.00000 178 -3.3810 2.00000 179 -3.3477 2.00000 180 -3.3414 2.00000 181 -3.3220 2.00000 182 -3.2717 2.00000 183 -3.2344 2.00000 184 -3.2156 2.00000 185 -3.1770 2.00000 186 -3.1687 2.00000 187 -3.1631 2.00000 188 -3.1302 2.00000 189 -3.1093 2.00000 190 -3.0975 2.00000 191 -3.0870 2.00000 192 -3.0441 2.00000 193 -3.0426 2.00000 194 -2.9796 2.00000 195 -2.9591 2.00000 196 -2.9476 2.00000 197 -2.8840 2.00000 198 -2.8327 2.00000 199 -2.8053 2.00000 200 -2.7739 2.00000 201 -2.7356 2.00000 202 -2.7212 2.00000 203 -2.6408 2.00000 204 -2.6352 2.00000 205 -2.6210 2.00000 206 -2.5727 2.00000 207 -2.5413 2.00000 208 -2.5310 2.00000 209 -2.4365 2.00000 210 -2.3548 2.00000 211 -2.3030 2.00000 212 -2.2917 2.00000 213 -2.2648 2.00000 214 -2.2453 2.00000 215 -2.1927 2.00000 216 -2.1671 2.00000 217 -2.1649 2.00000 218 -2.0493 2.00000 219 -2.0068 2.00000 220 -1.9949 2.00000 221 -1.9661 2.00000 222 -1.9646 2.00000 223 -1.8990 2.00000 224 -1.7915 2.00000 225 -1.7854 2.00000 226 -1.7673 2.00000 227 -1.7594 2.00000 228 -1.7371 2.00000 229 -1.5514 2.00000 230 -1.5407 2.00000 231 -1.5307 2.00000 232 -1.5194 2.00000 233 -1.4740 2.00000 234 -1.4732 2.00000 235 -1.4245 2.00000 236 -1.3929 2.00000 237 -1.3294 2.00000 238 -1.2960 2.00000 239 -1.2483 2.00000 240 -1.2434 2.00000 241 -1.2132 2.00000 242 -1.2058 2.00000 243 -1.1712 2.00000 244 -1.1608 2.00000 245 -1.1382 2.00000 246 -1.1268 2.00000 247 -1.0680 2.00000 248 -1.0586 2.00000 249 -1.0373 2.00000 250 -1.0056 2.00000 251 -0.9972 2.00000 252 -0.9955 2.00000 253 -0.9449 2.00000 254 -0.9447 2.00000 255 -0.9231 2.00000 256 -0.9146 2.00000 257 -0.9143 2.00000 258 -0.9103 2.00000 259 -0.8833 2.00000 260 -0.8564 2.00000 261 -0.8559 2.00000 262 -0.8546 2.00000 263 -0.8499 2.00000 264 -0.8219 2.00000 265 -0.8066 2.00000 266 -0.7836 2.00000 267 -0.7513 2.00000 268 -0.7468 2.00000 269 -0.7238 2.00000 270 -0.7145 2.00000 271 -0.7027 2.00000 272 -0.6651 2.00000 273 -0.6496 2.00000 274 -0.6464 2.00000 275 -0.6258 2.00000 276 -0.5948 2.00000 277 -0.5524 2.00000 278 -0.4901 2.00000 279 -0.3572 2.00000 280 -0.3538 2.00000 281 5.5070 0.00000 282 5.7133 0.00000 283 5.9567 0.00000 284 6.0064 0.00000 285 6.0699 0.00000 286 6.2195 0.00000 287 6.3784 0.00000 288 6.7131 0.00000 289 7.0030 0.00000 290 7.0211 0.00000 291 7.1766 0.00000 292 7.2229 0.00000 293 7.2505 0.00000 294 7.3080 0.00000 295 7.3383 0.00000 296 7.3886 0.00000 297 7.4063 0.00000 298 7.4123 0.00000 299 7.4630 0.00000 300 7.5803 0.00000 301 7.6168 0.00000 302 7.6667 0.00000 303 7.7735 0.00000 304 7.7771 0.00000 305 7.7933 0.00000 306 7.8526 0.00000 307 7.8918 0.00000 308 7.8929 0.00000 309 7.9222 0.00000 310 7.9979 0.00000 311 8.0140 0.00000 312 8.0694 0.00000 313 8.0818 0.00000 314 8.1294 0.00000 315 8.1445 0.00000 316 8.1544 0.00000 317 8.1677 0.00000 318 8.2327 0.00000 319 8.2480 0.00000 320 8.2779 0.00000 321 8.3081 0.00000 322 8.3442 0.00000 323 8.3906 0.00000 324 8.4077 0.00000 325 8.4178 0.00000 326 8.4491 0.00000 327 8.4819 0.00000 328 8.5625 0.00000 329 8.5777 0.00000 330 8.5973 0.00000 331 8.6195 0.00000 332 8.6659 0.00000 333 8.7153 0.00000 334 8.7653 0.00000 335 8.7897 0.00000 336 8.8023 0.00000 337 8.8101 0.00000 338 8.8655 0.00000 339 8.8797 0.00000 340 8.8995 0.00000 341 8.9148 0.00000 342 8.9270 0.00000 343 8.9306 0.00000 344 9.0692 0.00000 345 9.0707 0.00000 346 9.1278 0.00000 347 9.1828 0.00000 348 9.2227 0.00000 349 9.2455 0.00000 350 9.2631 0.00000 351 9.2635 0.00000 352 9.2764 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.157 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.157 -2.164 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.720 0.000 -0.000 -16.474 0.000 -0.000 -0.001 -0.001 0.000 -16.723 0.001 0.000 -16.477 0.001 -0.001 -0.001 -0.000 0.001 -16.722 -0.000 0.001 -16.476 0.000 0.000 -16.474 0.000 -0.000 -16.225 0.000 -0.000 -0.001 -0.001 0.000 -16.477 0.001 0.000 -16.228 0.001 -0.001 -0.001 -0.000 0.001 -16.476 -0.000 0.001 -16.227 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.001 -0.006 0.225 0.000 0.085 0.014 0.000 -0.073 0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.423 0.000 0.000 -1.392 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.017 0.085 0.000 3.229 0.002 0.000 -1.237 0.008 0.000 0.000 0.033 -0.013 -0.004 -0.026 0.014 0.000 0.002 3.343 0.000 0.008 -1.333 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.392 0.000 0.000 1.373 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.073 0.000 -1.237 0.008 0.000 1.255 -0.017 0.000 0.000 -0.027 0.014 0.004 0.026 0.000 0.000 0.008 -1.333 0.000 -0.017 1.334 0.000 0.000 0.014 0.008 0.013 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.000 0.000 -0.004 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2999717 Edisp (eV): -12.73575 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.48862 1161.48862 1161.48862 Ewald -5433.48031 -8345.89886 -7279.07400 -0.00000 0.00000 397.56946 Hartree 5826.83609 3862.13614 4338.40663 -0.00000 -0.00001 265.95075 E(xc) -2509.86200 -2514.35985 -2510.96411 0.00015 0.00002 1.26067 Local -8685.95461 -4016.77520 -5352.11009 0.00176 0.00002 -640.65901 n-local -688.31862 -696.94744 -688.37916 -0.01442 -0.00012 -2.01979 augment 157.37959 170.48007 156.00209 -0.00131 -0.00016 -0.60749 Kinetic 10186.30166 10394.97066 10188.73034 0.06288 0.00122 -21.91145 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.84299 -14.94719 -13.62732 -0.00000 0.00000 0.35836 ------------------------------------------------------------------------------------- Total 0.54742 0.14696 0.47301 0.00000 0.00000 -0.05849 in kB 0.58995 0.15838 0.50976 0.00000 0.00000 -0.06303 external pressure = 0.42 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.65 direct lattice vectors reciprocal lattice vectors 19.733137491 0.000000000 -0.105783100 0.050701051 -0.062545819 0.004639819 9.866568745 7.994139520 -0.052891550 0.000000000 0.125091637 0.000000000 -0.862858361 0.000000000 9.428778376 0.000568824 0.000000000 0.106110333 length of vectors 19.733421024 12.698749662 9.468177555 0.080648025 0.125091637 0.106111858 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.726E-05 0.484E+02 0.127E+03 0.267E-10 -.489E+02 0.584E+00 0.000E+00 0.497E+00 -.124E-02 -.211E-06 0.272E-02 0.127E+03 -.726E-05 -.484E+02 -.127E+03 -.142E-10 0.489E+02 -.584E+00 0.000E+00 -.497E+00 0.124E-02 0.211E-06 -.272E-02 -.133E+03 0.236E-05 0.594E+02 0.132E+03 -.683E-11 -.596E+02 0.606E+00 0.847E-21 0.141E+00 -.299E-02 -.816E-07 -.492E-02 0.133E+03 -.236E-05 -.594E+02 -.132E+03 0.146E-10 0.596E+02 -.606E+00 -.847E-21 -.141E+00 0.299E-02 0.816E-07 0.492E-02 -.348E+02 -.785E+02 -.637E+02 0.342E+02 0.779E+02 0.643E+02 0.486E+00 0.574E+00 -.456E+00 -.252E-02 -.127E-02 -.232E-02 0.348E+02 -.785E+02 0.637E+02 -.342E+02 0.779E+02 -.643E+02 -.486E+00 0.574E+00 0.456E+00 0.252E-02 -.127E-02 0.232E-02 0.348E+02 0.785E+02 0.637E+02 -.342E+02 -.779E+02 -.643E+02 -.486E+00 -.574E+00 0.456E+00 0.252E-02 0.127E-02 0.232E-02 -.348E+02 0.785E+02 -.637E+02 0.342E+02 -.779E+02 0.643E+02 0.486E+00 -.574E+00 -.456E+00 -.252E-02 0.127E-02 -.232E-02 -.725E-12 0.113E-14 -.218E-11 0.288E-11 -.766E-11 -.279E-11 0.252E-28 0.000E+00 -.101E-27 -.163E-11 0.284E-12 -.155E-11 0.218E-13 0.729E-13 0.232E-13 0.492E-12 -.173E-11 -.306E-13 -.316E-28 0.000E+00 0.000E+00 0.127E-12 0.474E-12 -.172E-11 -.528E-13 -.141E-13 -.218E-13 0.662E-12 -.120E-11 -.271E-12 0.227E-27 0.000E+00 0.101E-27 -.543E-12 -.387E-12 0.632E-12 -.475E-12 -.399E-12 0.186E-11 0.270E-12 0.511E-12 0.654E-12 0.164E-27 0.000E+00 0.000E+00 0.125E-11 0.121E-11 -.918E-12 -.154E+01 0.137E+01 0.232E+01 0.148E+01 -.124E+01 -.269E+01 0.647E-01 -.107E+00 0.342E+00 -.157E-03 -.228E-03 0.748E-03 0.154E+01 0.137E+01 -.232E+01 -.148E+01 -.124E+01 0.269E+01 -.647E-01 -.107E+00 -.342E+00 0.157E-03 -.228E-03 -.748E-03 0.154E+01 -.137E+01 -.232E+01 -.148E+01 0.124E+01 0.269E+01 -.647E-01 0.107E+00 -.342E+00 0.157E-03 0.228E-03 -.748E-03 -.154E+01 -.137E+01 0.232E+01 0.148E+01 0.124E+01 -.269E+01 0.647E-01 0.107E+00 0.342E+00 -.157E-03 0.228E-03 0.748E-03 -.538E+02 -.739E+00 -.316E+01 0.528E+02 -.987E+00 0.391E+01 0.101E+01 0.175E+01 -.781E+00 -.390E-02 0.168E-03 -.921E-03 0.538E+02 -.739E+00 0.316E+01 -.528E+02 -.987E+00 -.391E+01 -.101E+01 0.175E+01 0.781E+00 0.390E-02 0.168E-03 0.920E-03 0.538E+02 0.739E+00 0.316E+01 -.528E+02 0.987E+00 -.391E+01 -.101E+01 -.175E+01 0.781E+00 0.390E-02 -.168E-03 0.921E-03 -.538E+02 0.739E+00 -.316E+01 0.528E+02 0.987E+00 0.391E+01 0.101E+01 -.175E+01 -.781E+00 -.390E-02 -.168E-03 -.920E-03 0.491E+02 0.235E+01 0.107E+02 -.516E+02 -.109E+01 -.106E+02 0.245E+01 -.128E+01 -.461E-01 0.219E-02 0.184E-03 0.795E-03 -.491E+02 0.235E+01 -.107E+02 0.516E+02 -.109E+01 0.106E+02 -.245E+01 -.128E+01 0.461E-01 -.219E-02 0.185E-03 -.794E-03 -.491E+02 -.235E+01 -.107E+02 0.516E+02 0.109E+01 0.106E+02 -.245E+01 0.128E+01 0.461E-01 -.219E-02 -.184E-03 -.795E-03 0.491E+02 -.235E+01 0.107E+02 -.516E+02 0.109E+01 -.106E+02 0.245E+01 0.128E+01 -.461E-01 0.219E-02 -.185E-03 0.794E-03 0.112E+02 -.388E-05 -.545E+02 -.116E+02 -.661E-11 0.548E+02 0.401E+00 0.000E+00 -.215E+00 0.318E-03 0.217E-06 0.182E-02 -.112E+02 0.388E-05 0.545E+02 0.116E+02 0.101E-10 -.548E+02 -.401E+00 0.000E+00 0.215E+00 -.318E-03 -.217E-06 -.182E-02 0.336E+02 0.170E-05 0.734E+02 -.342E+02 -.533E-11 -.739E+02 0.635E+00 0.000E+00 0.536E+00 -.460E-02 -.147E-06 -.518E-02 -.336E+02 -.170E-05 -.734E+02 0.342E+02 0.525E-11 0.739E+02 -.635E+00 0.000E+00 -.536E+00 0.460E-02 0.147E-06 0.518E-02 0.193E+02 -.794E+02 0.293E+02 -.196E+02 0.796E+02 -.296E+02 0.335E+00 -.108E+00 0.298E+00 0.160E-02 -.326E-02 0.503E-02 -.193E+02 -.794E+02 -.293E+02 0.196E+02 0.796E+02 0.296E+02 -.335E+00 -.108E+00 -.298E+00 -.160E-02 -.326E-02 -.503E-02 -.193E+02 0.794E+02 -.293E+02 0.196E+02 -.796E+02 0.296E+02 -.335E+00 0.108E+00 -.298E+00 -.160E-02 0.326E-02 -.503E-02 0.193E+02 0.794E+02 0.293E+02 -.196E+02 -.796E+02 -.296E+02 0.335E+00 0.108E+00 0.298E+00 0.160E-02 0.326E-02 0.503E-02 0.251E+02 -.218E+03 0.968E+02 -.353E+02 0.254E+03 -.116E+03 0.102E+02 -.356E+02 0.196E+02 -.466E-02 -.187E-02 -.157E-02 -.251E+02 -.218E+03 -.968E+02 0.353E+02 0.254E+03 0.116E+03 -.102E+02 -.356E+02 -.196E+02 0.466E-02 -.187E-02 0.157E-02 -.251E+02 0.218E+03 -.968E+02 0.353E+02 -.254E+03 0.116E+03 -.102E+02 0.356E+02 -.196E+02 0.466E-02 0.187E-02 0.157E-02 0.251E+02 0.218E+03 0.968E+02 -.353E+02 -.254E+03 -.116E+03 0.102E+02 0.356E+02 0.196E+02 -.466E-02 0.187E-02 -.157E-02 0.814E+01 0.226E+03 0.112E+03 -.166E+02 -.262E+03 -.134E+03 0.847E+01 0.362E+02 0.218E+02 -.539E-02 0.179E-02 -.628E-03 -.814E+01 0.226E+03 -.112E+03 0.166E+02 -.262E+03 0.134E+03 -.847E+01 0.362E+02 -.218E+02 0.539E-02 0.179E-02 0.627E-03 -.814E+01 -.226E+03 -.112E+03 0.166E+02 0.262E+03 0.134E+03 -.847E+01 -.362E+02 -.218E+02 0.539E-02 -.179E-02 0.628E-03 0.814E+01 -.226E+03 0.112E+03 -.166E+02 0.262E+03 -.134E+03 0.847E+01 -.362E+02 0.218E+02 -.539E-02 -.179E-02 -.627E-03 0.360E+02 0.433E+01 -.233E+03 -.503E+02 -.530E+01 0.275E+03 0.144E+02 0.962E+00 -.415E+02 -.569E-02 0.290E-02 -.995E-02 -.360E+02 0.433E+01 0.233E+03 0.503E+02 -.530E+01 -.275E+03 -.144E+02 0.962E+00 0.415E+02 0.569E-02 0.290E-02 0.995E-02 -.360E+02 -.433E+01 0.233E+03 0.503E+02 0.530E+01 -.275E+03 -.144E+02 -.962E+00 0.415E+02 0.569E-02 -.290E-02 0.995E-02 0.360E+02 -.433E+01 -.233E+03 -.503E+02 0.530E+01 0.275E+03 0.144E+02 -.962E+00 -.415E+02 -.569E-02 -.290E-02 -.995E-02 -.107E+02 -.201E+03 0.106E+03 0.222E+01 0.235E+03 -.123E+03 0.852E+01 -.340E+02 0.176E+02 -.530E-02 0.350E-02 0.144E-03 0.107E+02 -.201E+03 -.106E+03 -.222E+01 0.235E+03 0.123E+03 -.852E+01 -.340E+02 -.176E+02 0.530E-02 0.350E-02 -.145E-03 0.107E+02 0.201E+03 -.106E+03 -.222E+01 -.235E+03 0.123E+03 -.852E+01 0.340E+02 -.176E+02 0.530E-02 -.350E-02 -.144E-03 -.107E+02 0.201E+03 0.106E+03 0.222E+01 -.235E+03 -.123E+03 0.852E+01 0.340E+02 0.176E+02 -.530E-02 -.350E-02 0.145E-03 0.139E+02 0.196E+03 0.107E+03 -.247E+02 -.228E+03 -.125E+03 0.109E+02 0.323E+02 0.174E+02 -.262E-02 -.133E-02 -.729E-02 -.139E+02 0.196E+03 -.107E+03 0.247E+02 -.228E+03 0.125E+03 -.109E+02 0.323E+02 -.174E+02 0.262E-02 -.133E-02 0.729E-02 -.139E+02 -.196E+03 -.107E+03 0.247E+02 0.228E+03 0.125E+03 -.109E+02 -.323E+02 -.174E+02 0.262E-02 0.133E-02 0.729E-02 0.139E+02 -.196E+03 0.107E+03 -.247E+02 0.228E+03 -.125E+03 0.109E+02 -.323E+02 0.174E+02 -.262E-02 0.133E-02 -.729E-02 0.285E+02 -.232E+01 -.221E+03 -.412E+02 0.319E+01 0.260E+03 0.127E+02 -.848E+00 -.390E+02 -.367E-03 0.530E-03 -.406E-02 -.285E+02 -.232E+01 0.221E+03 0.412E+02 0.319E+01 -.260E+03 -.127E+02 -.848E+00 0.390E+02 0.367E-03 0.530E-03 0.406E-02 -.285E+02 0.232E+01 0.221E+03 0.412E+02 -.319E+01 -.260E+03 -.127E+02 0.848E+00 0.390E+02 0.367E-03 -.530E-03 0.406E-02 0.285E+02 0.232E+01 -.221E+03 -.412E+02 -.319E+01 0.260E+03 0.127E+02 0.848E+00 -.390E+02 -.367E-03 -.530E-03 -.406E-02 -.246E+03 -.501E+02 -.110E+02 0.286E+03 0.567E+02 0.149E+02 -.405E+02 -.661E+01 -.386E+01 0.344E-02 0.507E-03 -.664E-02 0.246E+03 -.501E+02 0.110E+02 -.286E+03 0.567E+02 -.149E+02 0.405E+02 -.661E+01 0.386E+01 -.344E-02 0.508E-03 0.664E-02 0.246E+03 0.501E+02 0.110E+02 -.286E+03 -.567E+02 -.149E+02 0.405E+02 0.661E+01 0.386E+01 -.344E-02 -.507E-03 0.664E-02 -.246E+03 0.501E+02 -.110E+02 0.286E+03 -.567E+02 0.149E+02 -.405E+02 0.661E+01 -.386E+01 0.344E-02 -.508E-03 -.664E-02 -.273E+03 0.192E+02 -.120E+01 0.320E+03 -.208E+02 0.199E+01 -.472E+02 0.162E+01 -.820E+00 -.833E-02 0.124E-02 -.237E-02 0.273E+03 0.192E+02 0.120E+01 -.320E+03 -.208E+02 -.199E+01 0.472E+02 0.162E+01 0.820E+00 0.833E-02 0.123E-02 0.237E-02 0.273E+03 -.192E+02 0.120E+01 -.320E+03 0.208E+02 -.199E+01 0.472E+02 -.162E+01 0.820E+00 0.833E-02 -.124E-02 0.237E-02 -.273E+03 -.192E+02 -.120E+01 0.320E+03 0.208E+02 0.199E+01 -.472E+02 -.162E+01 -.820E+00 -.833E-02 -.123E-02 -.237E-02 -.743E+01 -.309E-05 -.117E+03 -.716E+01 0.678E-12 0.844E+02 0.146E+02 0.000E+00 0.325E+02 -.430E-02 0.243E-06 0.359E-02 0.743E+01 0.309E-05 0.117E+03 0.716E+01 -.519E-11 -.844E+02 -.146E+02 0.000E+00 -.325E+02 0.430E-02 -.243E-06 -.359E-02 -.136E+01 0.690E-05 -.105E+03 -.208E+01 -.136E-11 0.715E+02 0.342E+01 0.000E+00 0.331E+02 0.193E-02 -.334E-07 0.864E-03 0.136E+01 -.690E-05 0.105E+03 0.208E+01 -.719E-11 -.715E+02 -.342E+01 0.000E+00 -.331E+02 -.193E-02 0.334E-07 -.864E-03 0.221E+02 0.530E+02 0.355E+00 -.281E+02 -.205E+02 -.952E+01 0.607E+01 -.326E+02 0.921E+01 -.895E-02 0.297E-03 -.685E-02 -.221E+02 0.530E+02 -.355E+00 0.281E+02 -.205E+02 0.952E+01 -.607E+01 -.326E+02 -.921E+01 0.895E-02 0.296E-03 0.685E-02 -.221E+02 -.530E+02 -.355E+00 0.281E+02 0.205E+02 0.952E+01 -.607E+01 0.326E+02 -.921E+01 0.895E-02 -.297E-03 0.685E-02 0.221E+02 -.530E+02 0.355E+00 -.281E+02 0.205E+02 -.952E+01 0.607E+01 0.326E+02 0.921E+01 -.895E-02 -.296E-03 -.685E-02 0.199E+02 -.109E+03 0.143E+03 -.565E+02 0.103E+03 -.159E+03 0.367E+02 0.567E+01 0.161E+02 -.962E-02 0.422E-03 0.321E-02 -.199E+02 -.109E+03 -.143E+03 0.565E+02 0.103E+03 0.159E+03 -.367E+02 0.567E+01 -.161E+02 0.962E-02 0.422E-03 -.321E-02 -.199E+02 0.109E+03 -.143E+03 0.565E+02 -.103E+03 0.159E+03 -.367E+02 -.567E+01 -.161E+02 0.962E-02 -.422E-03 -.321E-02 0.199E+02 0.109E+03 0.143E+03 -.565E+02 -.103E+03 -.159E+03 0.367E+02 -.567E+01 0.161E+02 -.962E-02 -.422E-03 0.321E-02 0.246E+02 0.111E+03 0.936E+02 -.619E+02 -.100E+03 -.939E+02 0.372E+02 -.111E+02 0.266E+00 -.550E-03 -.581E-02 0.691E-02 -.246E+02 0.111E+03 -.936E+02 0.619E+02 -.100E+03 0.939E+02 -.372E+02 -.111E+02 -.266E+00 0.550E-03 -.581E-02 -.691E-02 -.246E+02 -.111E+03 -.936E+02 0.619E+02 0.100E+03 0.939E+02 -.372E+02 0.111E+02 -.266E+00 0.550E-03 0.581E-02 -.691E-02 0.246E+02 -.111E+03 0.936E+02 -.619E+02 0.100E+03 -.939E+02 0.372E+02 0.111E+02 0.266E+00 -.550E-03 0.581E-02 0.691E-02 -.187E+02 0.341E+02 -.291E+02 0.400E+02 -.122E+02 0.420E+02 -.212E+02 -.220E+02 -.130E+02 0.925E-03 0.537E-02 -.114E-02 0.187E+02 0.341E+02 0.291E+02 -.400E+02 -.122E+02 -.420E+02 0.212E+02 -.220E+02 0.130E+02 -.925E-03 0.537E-02 0.114E-02 0.187E+02 -.341E+02 0.291E+02 -.400E+02 0.122E+02 -.420E+02 0.212E+02 0.220E+02 0.130E+02 -.925E-03 -.537E-02 0.114E-02 -.187E+02 -.341E+02 -.291E+02 0.400E+02 0.122E+02 0.420E+02 -.212E+02 0.220E+02 -.130E+02 0.925E-03 -.537E-02 -.114E-02 0.355E+02 -.506E-05 -.485E+02 -.638E+02 0.443E-11 0.257E+02 0.283E+02 0.000E+00 0.227E+02 -.111E-01 0.378E-06 0.973E-03 -.355E+02 0.506E-05 0.485E+02 0.638E+02 -.283E-11 -.257E+02 -.283E+02 0.000E+00 -.227E+02 0.111E-01 -.378E-06 -.973E-03 -.727E+02 -.833E-05 -.353E+02 0.806E+02 0.232E-12 0.367E+02 -.788E+01 -.212E-21 -.134E+01 -.632E-03 0.318E-07 0.279E-03 0.727E+02 0.833E-05 0.353E+02 -.806E+02 -.606E-12 -.367E+02 0.788E+01 0.212E-21 0.134E+01 0.632E-03 -.318E-07 -.279E-03 0.306E+02 -.597E-06 -.926E+02 -.345E+02 0.206E-12 0.100E+03 0.388E+01 -.339E-20 -.753E+01 -.216E-03 -.762E-07 0.454E-03 -.306E+02 0.597E-06 0.926E+02 0.345E+02 -.647E-12 -.100E+03 -.388E+01 0.339E-20 0.753E+01 0.216E-03 0.762E-07 -.454E-03 -.527E+02 0.592E-06 -.394E+02 0.594E+02 0.352E-12 0.424E+02 -.671E+01 0.000E+00 -.297E+01 -.640E-03 -.661E-07 -.197E-03 0.527E+02 -.592E-06 0.394E+02 -.594E+02 -.664E-12 -.424E+02 0.671E+01 0.000E+00 0.297E+01 0.640E-03 0.661E-07 0.197E-03 0.495E+02 0.287E-05 -.873E+02 -.548E+02 -.250E-14 0.939E+02 0.533E+01 0.000E+00 -.653E+01 0.204E-03 0.725E-07 -.524E-03 -.495E+02 -.287E-05 0.873E+02 0.548E+02 -.685E-12 -.939E+02 -.533E+01 0.000E+00 0.653E+01 -.204E-03 -.725E-07 0.524E-03 -.361E+02 0.276E+02 -.480E+02 0.405E+02 -.296E+02 0.532E+02 -.438E+01 0.195E+01 -.512E+01 -.346E-04 -.148E-03 -.319E-03 0.361E+02 0.276E+02 0.480E+02 -.405E+02 -.296E+02 -.532E+02 0.438E+01 0.195E+01 0.512E+01 0.346E-04 -.148E-03 0.319E-03 0.361E+02 -.276E+02 0.480E+02 -.405E+02 0.296E+02 -.532E+02 0.438E+01 -.195E+01 0.512E+01 0.346E-04 0.148E-03 0.319E-03 -.361E+02 -.276E+02 -.480E+02 0.405E+02 0.296E+02 0.532E+02 -.438E+01 -.195E+01 -.512E+01 -.346E-04 0.148E-03 -.319E-03 0.385E+02 0.660E+02 0.213E+02 -.425E+02 -.722E+02 -.233E+02 0.396E+01 0.615E+01 0.204E+01 -.547E-03 0.496E-03 -.472E-03 -.385E+02 0.660E+02 -.213E+02 0.425E+02 -.722E+02 0.233E+02 -.396E+01 0.615E+01 -.204E+01 0.546E-03 0.496E-03 0.472E-03 -.385E+02 -.660E+02 -.213E+02 0.425E+02 0.722E+02 0.233E+02 -.396E+01 -.615E+01 -.204E+01 0.547E-03 -.496E-03 0.472E-03 0.385E+02 -.660E+02 0.213E+02 -.425E+02 0.722E+02 -.233E+02 0.396E+01 -.615E+01 0.204E+01 -.546E-03 -.496E-03 -.472E-03 -.613E+02 -.173E+02 0.485E+02 0.681E+02 0.167E+02 -.525E+02 -.682E+01 0.598E+00 0.399E+01 -.587E-03 -.184E-03 0.810E-04 0.613E+02 -.173E+02 -.485E+02 -.681E+02 0.167E+02 0.525E+02 0.682E+01 0.598E+00 -.399E+01 0.587E-03 -.184E-03 -.810E-04 0.613E+02 0.173E+02 -.485E+02 -.681E+02 -.167E+02 0.525E+02 0.682E+01 -.598E+00 -.399E+01 0.587E-03 0.184E-03 -.810E-04 -.613E+02 0.173E+02 0.485E+02 0.681E+02 -.167E+02 -.525E+02 -.682E+01 -.598E+00 0.399E+01 -.587E-03 0.184E-03 0.810E-04 -.237E+02 -.460E+02 -.242E+02 0.255E+02 0.495E+02 0.310E+02 -.178E+01 -.357E+01 -.677E+01 -.623E-03 0.384E-04 0.566E-03 0.237E+02 -.460E+02 0.242E+02 -.255E+02 0.495E+02 -.310E+02 0.178E+01 -.357E+01 0.677E+01 0.623E-03 0.384E-04 -.566E-03 0.237E+02 0.460E+02 0.242E+02 -.255E+02 -.495E+02 -.310E+02 0.178E+01 0.357E+01 0.677E+01 0.623E-03 -.384E-04 -.566E-03 -.237E+02 0.460E+02 -.242E+02 0.255E+02 -.495E+02 0.310E+02 -.178E+01 0.357E+01 -.677E+01 -.623E-03 -.384E-04 0.566E-03 -.493E+02 0.230E+02 0.644E+02 0.545E+02 -.227E+02 -.710E+02 -.518E+01 -.398E+00 0.656E+01 0.347E-04 -.421E-03 0.206E-03 0.493E+02 0.230E+02 -.644E+02 -.545E+02 -.227E+02 0.710E+02 0.518E+01 -.398E+00 -.656E+01 -.346E-04 -.421E-03 -.206E-03 0.493E+02 -.230E+02 -.644E+02 -.545E+02 0.227E+02 0.710E+02 0.518E+01 0.398E+00 -.656E+01 -.347E-04 0.421E-03 -.206E-03 -.493E+02 -.230E+02 0.644E+02 0.545E+02 0.227E+02 -.710E+02 -.518E+01 0.398E+00 0.656E+01 0.346E-04 0.421E-03 0.206E-03 -.350E+02 0.547E+02 -.235E+02 0.383E+02 -.592E+02 0.294E+02 -.325E+01 0.450E+01 -.590E+01 -.549E-03 0.241E-04 -.185E-03 0.350E+02 0.547E+02 0.235E+02 -.383E+02 -.592E+02 -.294E+02 0.325E+01 0.450E+01 0.590E+01 0.549E-03 0.240E-04 0.185E-03 0.350E+02 -.547E+02 0.235E+02 -.383E+02 0.592E+02 -.294E+02 0.325E+01 -.450E+01 0.590E+01 0.549E-03 -.241E-04 0.185E-03 -.350E+02 -.547E+02 -.235E+02 0.383E+02 0.592E+02 0.294E+02 -.325E+01 -.450E+01 -.590E+01 -.549E-03 -.240E-04 -.185E-03 -.269E+01 0.801E+02 -.275E+01 0.337E+01 -.878E+02 0.212E+01 -.715E+00 0.764E+01 0.630E+00 -.132E-04 0.285E-03 0.282E-03 0.269E+01 0.801E+02 0.275E+01 -.337E+01 -.878E+02 -.212E+01 0.715E+00 0.764E+01 -.630E+00 0.132E-04 0.285E-03 -.282E-03 0.269E+01 -.801E+02 0.275E+01 -.337E+01 0.878E+02 -.212E+01 0.715E+00 -.764E+01 -.630E+00 0.132E-04 -.285E-03 -.282E-03 -.269E+01 -.801E+02 -.275E+01 0.337E+01 0.878E+02 0.212E+01 -.715E+00 -.764E+01 0.630E+00 -.132E-04 -.285E-03 0.282E-03 0.453E+02 -.107E+02 0.210E+02 -.521E+02 0.125E+02 -.248E+02 0.674E+01 -.179E+01 0.378E+01 -.102E-04 0.312E-03 0.398E-03 -.453E+02 -.107E+02 -.210E+02 0.521E+02 0.125E+02 0.248E+02 -.674E+01 -.179E+01 -.378E+01 0.101E-04 0.312E-03 -.398E-03 -.453E+02 0.107E+02 -.210E+02 0.521E+02 -.125E+02 0.248E+02 -.674E+01 0.179E+01 -.378E+01 0.102E-04 -.312E-03 -.398E-03 0.453E+02 0.107E+02 0.210E+02 -.521E+02 -.125E+02 -.248E+02 0.674E+01 0.179E+01 0.378E+01 -.101E-04 -.312E-03 0.398E-03 -.590E+02 -.431E-05 0.160E+02 0.660E+02 0.145E-11 -.185E+02 -.704E+01 0.424E-21 0.244E+01 -.109E-03 0.259E-07 -.342E-03 0.590E+02 0.431E-05 -.160E+02 -.660E+02 -.100E-11 0.185E+02 0.704E+01 -.424E-21 -.244E+01 0.109E-03 -.259E-07 0.342E-03 0.132E+02 -.101E-05 -.790E+02 -.136E+02 0.568E-12 0.872E+02 0.399E+00 0.000E+00 -.811E+01 -.866E-03 -.781E-07 -.691E-03 -.132E+02 0.101E-05 0.790E+02 0.136E+02 0.477E-12 -.872E+02 -.399E+00 0.000E+00 0.811E+01 0.866E-03 0.781E-07 0.691E-03 ----------------------------------------------------------------------------------------------- -.180E-10 -.585E-10 -.960E-10 0.471E-12 0.186E-12 -.284E-12 -.107E-13 0.799E-14 -.142E-13 -.395E-10 -.238E-10 -.411E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38044 0.00000 3.90785 -0.003494 -0.000000 -0.005601 5.48984 0.00000 5.41515 0.003494 -0.000000 0.005601 2.97304 0.00000 8.72314 -0.006911 -0.000000 0.011400 15.89724 0.00000 0.59985 0.006911 -0.000000 -0.011400 22.85469 4.95663 7.82153 -0.001988 0.005526 -0.004706 15.74873 4.95663 1.39568 0.001988 0.005526 0.004706 5.88216 3.03751 1.44857 0.001988 -0.005526 0.004706 12.98812 3.03751 7.87442 -0.001988 -0.005526 -0.004706 9.43514 0.00000 4.66150 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50186 3.99707 4.68794 0.000000 -0.000000 0.000000 14.36842 3.99707 4.63505 0.000000 -0.000000 0.000000 19.54745 4.00275 2.21732 -0.001908 -0.000873 -0.025376 19.05597 4.00275 6.99989 0.001908 -0.000873 0.025376 9.18940 3.99139 7.05278 0.001908 0.000873 0.025376 9.68088 3.99139 2.27021 -0.001908 0.000873 -0.025376 21.19353 5.28050 4.75166 0.013531 0.005551 -0.012520 17.40989 5.28050 4.46555 -0.013531 0.005551 0.012520 7.54332 2.71364 4.51845 -0.013531 -0.005551 0.012520 11.32696 2.71364 4.80455 0.013531 -0.005551 -0.012520 16.94029 2.72835 9.22606 0.044669 -0.024751 0.024030 21.66313 2.72835 -0.00884 -0.044669 -0.024751 -0.024030 11.79656 5.26579 0.04405 -0.044669 0.024751 -0.024030 7.07372 5.26579 9.27895 0.044669 0.024751 0.024030 3.88276 0.00000 2.51254 -0.001123 -0.000000 0.010485 14.98752 0.00000 6.81046 0.001123 -0.000000 -0.010485 2.23594 0.00000 5.67132 0.000176 -0.000000 0.002446 16.63434 0.00000 3.65167 -0.000176 -0.000000 -0.002446 23.23676 6.19893 1.18184 0.002864 0.005242 -0.001563 15.36666 6.19893 8.03537 -0.002864 0.005242 0.001563 5.50009 1.79521 8.08826 -0.002864 -0.005242 0.001563 13.37019 1.79521 1.23473 0.002864 -0.005242 -0.001563 20.33059 3.85503 8.57147 0.005746 0.034902 -0.015017 18.27283 3.85503 0.64574 -0.005746 0.034902 0.015017 8.40626 4.13911 0.69863 -0.005746 -0.034902 0.015017 10.46402 4.13911 8.62436 0.005746 -0.034902 -0.015017 20.78727 4.15360 3.88073 -0.012696 0.006197 0.012045 17.81615 4.15360 5.33649 0.012696 0.006197 -0.012045 7.94958 3.84053 5.38938 0.012696 -0.006197 -0.012045 10.92070 3.84053 3.93362 -0.012696 -0.006197 0.012045 20.61282 5.11642 6.09671 -0.011462 0.003051 0.001467 17.99059 5.11642 3.12050 0.011462 0.003051 -0.001467 8.12402 2.87772 3.17339 0.011462 -0.003051 -0.001467 10.74625 2.87772 6.14960 -0.011462 -0.003051 0.001467 20.74854 6.57875 4.13702 -0.007319 -0.025702 0.004618 17.85488 6.57875 5.08020 0.007319 -0.025702 -0.004618 7.98831 1.41539 5.13309 0.007319 0.025702 -0.004618 10.88197 1.41539 4.18991 -0.007319 0.025702 0.004618 20.28051 1.44023 8.83248 -0.001255 -0.033159 -0.007253 18.32291 1.44023 0.38473 0.001255 -0.033159 0.007253 8.45634 6.55391 0.43762 0.001255 0.033159 0.007253 10.41394 6.55391 8.88537 -0.001255 0.033159 -0.007253 21.12901 2.91559 1.37141 -0.010118 0.012983 0.054403 17.47441 2.91559 7.84580 0.010118 0.012983 -0.054403 7.60784 5.07855 7.89869 0.010118 -0.012983 -0.054403 11.26244 5.07855 1.42430 -0.010118 -0.012983 0.054403 22.67939 5.35652 4.85454 0.011960 -0.001739 0.006409 15.92403 5.35652 4.36268 -0.011960 -0.001739 -0.006409 6.05746 2.63762 4.41557 -0.011960 0.001739 -0.006409 12.81282 2.63762 4.90743 0.011960 0.001739 0.006409 3.39882 2.67576 0.11138 0.038923 0.013265 -0.001616 15.47146 2.67576 9.21162 -0.038923 0.013265 0.001616 25.33803 5.31838 9.15872 -0.038923 -0.013265 0.001616 13.26539 5.31838 0.05849 0.038923 -0.013265 -0.001616 0.72071 0.00000 1.94946 0.004350 -0.000000 -0.004707 18.14957 0.00000 7.37353 -0.004350 -0.000000 0.004707 9.96587 0.00000 6.62020 -0.020909 -0.000000 -0.014223 8.90441 0.00000 2.70280 0.020909 -0.000000 0.014223 3.57528 2.75608 6.06771 0.007094 -0.030321 0.006822 15.29500 2.75608 3.25529 -0.007094 -0.030321 -0.006822 25.16157 5.23806 3.20240 -0.007094 0.030321 -0.006822 13.44184 5.23806 6.01482 0.007094 0.030321 0.006822 20.24853 5.81053 1.50633 0.023048 -0.008376 -0.034324 18.35489 5.81053 7.71088 -0.023048 -0.008376 0.034324 8.48832 2.18360 7.76377 -0.023048 0.008376 0.034324 10.38196 2.18360 1.55922 0.023048 0.008376 -0.034324 19.73617 2.23954 6.15005 -0.012408 0.008824 -0.018141 18.86725 2.23954 3.06717 0.012408 0.008824 0.018141 9.00068 5.75460 3.12006 0.012408 -0.008824 0.018141 9.86960 5.75460 6.20294 -0.012408 -0.008824 -0.018141 3.60046 2.98737 3.15605 0.014434 -0.016899 0.012280 15.26982 2.98737 6.16694 -0.014434 -0.016899 -0.012280 25.13639 5.00677 6.11405 -0.014434 0.016899 -0.012280 13.46703 5.00677 3.10316 0.014434 0.016899 0.012280 12.21738 0.00000 7.92833 -0.008880 -0.000000 -0.035289 6.65290 0.00000 1.39466 0.008880 -0.000000 0.035289 1.68749 0.00000 2.13052 0.014497 -0.000000 -0.000827 17.18279 0.00000 7.19247 -0.014497 -0.000000 0.000827 0.28600 0.00000 2.81817 -0.031165 -0.000000 0.016414 18.58428 0.00000 6.50482 0.031165 -0.000000 -0.016414 10.87348 0.00000 7.03816 0.016681 -0.000000 -0.001566 7.99680 0.00000 2.28484 -0.016681 -0.000000 0.001566 9.35499 0.00000 7.37594 0.023780 -0.000000 0.003396 9.51529 0.00000 1.94706 -0.023780 -0.000000 -0.003396 4.19968 2.45367 6.79736 0.009776 -0.005609 -0.014320 14.67060 2.45367 2.52564 -0.009776 -0.005609 0.014320 24.53716 5.54047 2.47274 -0.009776 0.005609 0.014320 14.06625 5.54047 6.74447 0.009776 0.005609 -0.014320 3.07083 1.94006 5.81047 0.006506 0.018740 0.013934 15.79945 1.94006 3.51253 -0.006506 0.018740 -0.013934 25.66602 6.05408 3.45963 -0.006506 -0.018740 -0.013934 12.93740 6.05408 5.75758 0.006506 -0.018740 0.013934 21.10972 5.73879 1.02928 -0.004077 0.012669 0.020198 17.49369 5.73879 8.18793 0.004077 0.012669 -0.020198 7.62713 2.25535 8.24082 0.004077 -0.012669 -0.020198 11.24315 2.25535 1.08217 -0.004077 -0.012669 0.020198 20.49299 6.25521 2.35451 -0.005058 0.017285 0.014735 18.11043 6.25521 6.86270 0.005058 0.017285 -0.014735 8.24386 1.73893 6.91559 0.005058 -0.017285 -0.014735 10.62642 1.73893 2.40740 -0.005058 -0.017285 0.014735 20.35972 2.27913 5.40069 -0.002749 -0.008089 -0.010463 18.24369 2.27913 3.81652 0.002749 -0.008089 0.010463 8.37712 5.71501 3.86941 0.002749 0.008089 0.010463 10.49316 5.71501 5.45359 -0.002749 0.008089 -0.010463 20.15337 1.69329 6.85348 0.016181 -0.001392 -0.011478 18.45004 1.69329 2.36373 -0.016181 -0.001392 0.011478 8.58347 6.30085 2.41662 -0.016181 0.001392 0.011478 10.28680 6.30085 6.90637 0.016181 0.001392 -0.011478 3.68469 2.00475 3.06919 -0.003534 0.006378 0.011203 15.18559 2.00475 6.25381 0.003534 0.006378 -0.011203 25.05216 5.98939 6.20092 0.003534 -0.006378 -0.011203 13.55126 5.98939 3.01630 -0.003534 -0.006378 0.011203 22.49230 3.19709 2.57687 -0.018452 0.003826 -0.003877 16.11111 3.19709 6.64035 0.018452 0.003826 0.003877 6.24454 4.79705 6.69324 0.018452 -0.003826 0.003877 12.62573 4.79705 2.62976 -0.018452 -0.003826 -0.003877 13.16483 0.00000 7.63062 0.009140 -0.000000 -0.009809 5.70545 0.00000 1.69237 -0.009140 -0.000000 0.009809 12.19593 0.00000 8.90943 0.000932 -0.000000 0.016027 6.67435 0.00000 0.41357 -0.000932 -0.000000 -0.016027 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1981058447 eV energy without entropy= -689.1981058447 energy(sigma->0) = -689.19810584 d Force = 0.5549886E-03[ 0.517E-03, 0.593E-03] d Energy = 0.5942114E-03-0.392E-04 d Force = 0.6028871E+00[ 0.603E+00, 0.603E+00] d Ewald = 0.1988984E+00 0.404E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000594 1 .order -0.000595 -0.000637 -0.000554 (g-gl).g = 0.605E-02 g.g = 0.621E-02 gl.gl = 0.271E-02 g(Force) = 0.592E-02 g(Stress)= 0.292E-03 ortho = 0.190E-03 gamma = 2.23296 trial = 0.09596 opt step = 0.38384 (harmonic = 0.73809) maximal distance =0.00302533 next E = -689.199960 (d E = -0.00245) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4206568E-02 (-0.3035368E-01) number of electron 559.9999900 magnetization augmentation part 35.1154845 magnetization free energy = -0.676466563630E+03 energy without entropy= -0.676466563630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4764906E-03 (-0.7018990E-03) number of electron 559.9999900 magnetization augmentation part 35.1090660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0431 1.0431 free energy = -0.676467040121E+03 energy without entropy= -0.676467040121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5295581E-04 (-0.1917543E-04) number of electron 559.9999900 magnetization augmentation part 35.1074744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5639 1.0593 2.0685 free energy = -0.676466987165E+03 energy without entropy= -0.676466987165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.8606206E-05 (-0.1124838E-04) number of electron 559.9999900 magnetization augmentation part 35.1086232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4368 2.3250 0.9927 0.9927 free energy = -0.676466978559E+03 energy without entropy= -0.676466978559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2299857E-05 (-0.1606204E-05) number of electron 559.9999900 magnetization augmentation part 35.1086232 magnetization free energy = -0.676466976259E+03 energy without entropy= -0.676466976259E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2413 2 -35.2413 3 -34.9082 4 -34.9082 5 -34.8101 6 -34.8101 7 -34.8101 8 -34.8101 9 -38.8915 10 -38.9575 11 -38.8348 12 -38.8348 13 -38.8311 14 -38.8311 15 -38.8311 16 -38.8311 17 -95.0138 18 -95.0138 19 -95.0138 20 -95.0138 21 -94.6974 22 -94.6974 23 -94.6974 24 -94.6974 25 -93.7459 26 -93.7459 27 -93.2014 28 -93.2014 29 -93.0685 30 -93.0685 31 -93.0685 32 -93.0685 33 -74.2808 34 -74.2809 35 -74.2808 36 -74.2809 37 -74.5388 38 -74.5388 39 -74.5388 40 -74.5388 41 -74.4921 42 -74.4921 43 -74.4921 44 -74.4921 45 -74.6927 46 -74.6927 47 -74.6927 48 -74.6927 49 -74.4225 50 -74.4225 51 -74.4225 52 -74.4225 53 -74.3643 54 -74.3643 55 -74.3643 56 -74.3643 57 -74.5915 58 -74.5915 59 -74.5915 60 -74.5915 61 -74.0364 62 -74.0364 63 -74.0364 64 -74.0364 65 -75.0193 66 -75.0193 67 -74.6700 68 -74.6700 69 -74.9245 70 -74.9245 71 -74.9245 72 -74.9245 73 -74.7307 74 -74.7307 75 -74.7307 76 -74.7307 77 -75.2280 78 -75.2280 79 -75.2280 80 -75.2280 81 -74.9391 82 -74.9391 83 -74.9391 84 -74.9391 85 -74.9042 86 -74.9042 87 -38.5184 88 -38.5184 89 -38.9259 90 -38.9259 91 -37.8171 92 -37.8171 93 -38.7554 94 -38.7554 95 -38.0599 96 -38.0599 97 -38.0599 98 -38.0599 99 -38.3833 100 -38.3833 101 -38.3833 102 -38.3833 103 -38.1614 104 -38.1615 105 -38.1614 106 -38.1615 107 -38.3319 108 -38.3319 109 -38.3319 110 -38.3319 111 -38.9277 112 -38.9276 113 -38.9277 114 -38.9276 115 -38.7136 116 -38.7136 117 -38.7136 118 -38.7136 119 -38.4307 120 -38.4307 121 -38.4307 122 -38.4307 123 -38.2406 124 -38.2406 125 -38.2406 126 -38.2406 127 -38.4040 128 -38.4040 129 -38.5436 130 -38.5436 E-fermi : -0.0346 XC(G=0): -8.6726 alpha+bet : -7.9230 Fermi energy: -0.0346180764 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9665 2.00000 2 -27.9665 2.00000 3 -27.6508 2.00000 4 -27.6507 2.00000 5 -27.5481 2.00000 6 -27.5481 2.00000 7 -27.5417 2.00000 8 -27.5416 2.00000 9 -23.4647 2.00000 10 -23.4552 2.00000 11 -23.3973 2.00000 12 -23.3940 2.00000 13 -23.1337 2.00000 14 -23.1281 2.00000 15 -23.0735 2.00000 16 -23.0686 2.00000 17 -19.9825 2.00000 18 -19.9458 2.00000 19 -19.9279 2.00000 20 -19.8866 2.00000 21 -19.7699 2.00000 22 -19.7458 2.00000 23 -19.7258 2.00000 24 -19.7257 2.00000 25 -19.6850 2.00000 26 -19.6591 2.00000 27 -19.6294 2.00000 28 -19.6279 2.00000 29 -19.5580 2.00000 30 -19.5546 2.00000 31 -19.5416 2.00000 32 -19.5400 2.00000 33 -19.5349 2.00000 34 -19.5234 2.00000 35 -19.4857 2.00000 36 -19.4772 2.00000 37 -19.3068 2.00000 38 -19.2707 2.00000 39 -19.2246 2.00000 40 -19.2241 2.00000 41 -19.2124 2.00000 42 -19.2017 2.00000 43 -19.1865 2.00000 44 -19.1830 2.00000 45 -19.1761 2.00000 46 -19.1746 2.00000 47 -19.1156 2.00000 48 -19.0977 2.00000 49 -19.0907 2.00000 50 -19.0498 2.00000 51 -18.9722 2.00000 52 -18.9378 2.00000 53 -18.9341 2.00000 54 -18.9286 2.00000 55 -18.8876 2.00000 56 -18.8735 2.00000 57 -18.8735 2.00000 58 -18.8700 2.00000 59 -18.8346 2.00000 60 -18.8133 2.00000 61 -18.7779 2.00000 62 -18.7527 2.00000 63 -13.4201 2.00000 64 -13.4186 2.00000 65 -12.8458 2.00000 66 -12.8395 2.00000 67 -12.7937 2.00000 68 -12.7902 2.00000 69 -12.7059 2.00000 70 -12.7032 2.00000 71 -11.4805 2.00000 72 -11.4804 2.00000 73 -11.4733 2.00000 74 -11.4709 2.00000 75 -11.4413 2.00000 76 -11.4413 2.00000 77 -11.1874 2.00000 78 -11.1829 2.00000 79 -11.1629 2.00000 80 -11.1578 2.00000 81 -11.1550 2.00000 82 -11.1524 2.00000 83 -11.1298 2.00000 84 -11.1240 2.00000 85 -11.0993 2.00000 86 -11.0948 2.00000 87 -11.0679 2.00000 88 -11.0642 2.00000 89 -11.0460 2.00000 90 -11.0409 2.00000 91 -11.0389 2.00000 92 -11.0385 2.00000 93 -11.0281 2.00000 94 -11.0260 2.00000 95 -9.4782 2.00000 96 -9.3020 2.00000 97 -9.2769 2.00000 98 -9.1000 2.00000 99 -9.0734 2.00000 100 -8.8319 2.00000 101 -8.8231 2.00000 102 -8.6730 2.00000 103 -8.0555 2.00000 104 -7.8925 2.00000 105 -7.8562 2.00000 106 -7.7149 2.00000 107 -7.7066 2.00000 108 -7.6713 2.00000 109 -7.6241 2.00000 110 -7.5922 2.00000 111 -7.5808 2.00000 112 -7.5061 2.00000 113 -7.4774 2.00000 114 -7.4436 2.00000 115 -7.4278 2.00000 116 -7.4257 2.00000 117 -7.3942 2.00000 118 -7.3341 2.00000 119 -7.3139 2.00000 120 -7.2854 2.00000 121 -7.2724 2.00000 122 -7.2030 2.00000 123 -7.1832 2.00000 124 -7.0669 2.00000 125 -7.0245 2.00000 126 -6.9780 2.00000 127 -6.9715 2.00000 128 -6.8594 2.00000 129 -6.7896 2.00000 130 -6.7551 2.00000 131 -6.6532 2.00000 132 -6.6509 2.00000 133 -6.6381 2.00000 134 -6.5934 2.00000 135 -6.5702 2.00000 136 -6.5200 2.00000 137 -6.3811 2.00000 138 -6.3705 2.00000 139 -6.3526 2.00000 140 -6.2429 2.00000 141 -6.2203 2.00000 142 -6.2098 2.00000 143 -6.0953 2.00000 144 -6.0851 2.00000 145 -5.9480 2.00000 146 -5.9470 2.00000 147 -5.7584 2.00000 148 -5.7153 2.00000 149 -5.3391 2.00000 150 -5.3010 2.00000 151 -5.1564 2.00000 152 -5.1292 2.00000 153 -4.9355 2.00000 154 -4.8645 2.00000 155 -4.8577 2.00000 156 -4.8391 2.00000 157 -4.7805 2.00000 158 -4.6682 2.00000 159 -4.5940 2.00000 160 -4.5781 2.00000 161 -4.5624 2.00000 162 -4.4893 2.00000 163 -4.4426 2.00000 164 -4.4070 2.00000 165 -4.3379 2.00000 166 -4.2997 2.00000 167 -4.1431 2.00000 168 -4.1313 2.00000 169 -3.8176 2.00000 170 -3.7576 2.00000 171 -3.7427 2.00000 172 -3.6968 2.00000 173 -3.6489 2.00000 174 -3.6050 2.00000 175 -3.5401 2.00000 176 -3.5037 2.00000 177 -3.4791 2.00000 178 -3.4609 2.00000 179 -3.4201 2.00000 180 -3.3634 2.00000 181 -3.2815 2.00000 182 -3.2628 2.00000 183 -3.2568 2.00000 184 -3.2455 2.00000 185 -3.2076 2.00000 186 -3.1894 2.00000 187 -3.1800 2.00000 188 -3.1419 2.00000 189 -3.1374 2.00000 190 -3.1076 2.00000 191 -3.0669 2.00000 192 -2.9957 2.00000 193 -2.9796 2.00000 194 -2.9726 2.00000 195 -2.9144 2.00000 196 -2.8652 2.00000 197 -2.8408 2.00000 198 -2.8363 2.00000 199 -2.8267 2.00000 200 -2.7588 2.00000 201 -2.7539 2.00000 202 -2.6884 2.00000 203 -2.5891 2.00000 204 -2.5789 2.00000 205 -2.5634 2.00000 206 -2.5370 2.00000 207 -2.5300 2.00000 208 -2.5065 2.00000 209 -2.4117 2.00000 210 -2.3915 2.00000 211 -2.3291 2.00000 212 -2.2812 2.00000 213 -2.2768 2.00000 214 -2.2468 2.00000 215 -2.2180 2.00000 216 -2.2098 2.00000 217 -2.1514 2.00000 218 -2.1343 2.00000 219 -2.0778 2.00000 220 -2.0025 2.00000 221 -1.9838 2.00000 222 -1.9556 2.00000 223 -1.9178 2.00000 224 -1.7731 2.00000 225 -1.7727 2.00000 226 -1.7721 2.00000 227 -1.7352 2.00000 228 -1.6969 2.00000 229 -1.5811 2.00000 230 -1.5711 2.00000 231 -1.5395 2.00000 232 -1.5358 2.00000 233 -1.4962 2.00000 234 -1.4884 2.00000 235 -1.4077 2.00000 236 -1.3833 2.00000 237 -1.3241 2.00000 238 -1.2769 2.00000 239 -1.2534 2.00000 240 -1.2128 2.00000 241 -1.2126 2.00000 242 -1.1867 2.00000 243 -1.1810 2.00000 244 -1.1711 2.00000 245 -1.1418 2.00000 246 -1.0909 2.00000 247 -1.0837 2.00000 248 -1.0561 2.00000 249 -1.0438 2.00000 250 -1.0425 2.00000 251 -1.0404 2.00000 252 -0.9691 2.00000 253 -0.9643 2.00000 254 -0.9599 2.00000 255 -0.9463 2.00000 256 -0.9147 2.00000 257 -0.9037 2.00000 258 -0.8793 2.00000 259 -0.8770 2.00000 260 -0.8690 2.00000 261 -0.8487 2.00000 262 -0.8450 2.00000 263 -0.8320 2.00000 264 -0.8238 2.00000 265 -0.8017 2.00000 266 -0.7929 2.00000 267 -0.7406 2.00000 268 -0.7329 2.00000 269 -0.7113 2.00000 270 -0.7076 2.00000 271 -0.6597 2.00000 272 -0.6438 2.00000 273 -0.6428 2.00000 274 -0.6330 2.00000 275 -0.5707 2.00000 276 -0.5511 2.00000 277 -0.5503 2.00000 278 -0.5438 2.00000 279 -0.3598 2.00000 280 -0.3460 2.00000 281 4.6627 0.00000 282 5.7920 0.00000 283 6.0150 0.00000 284 6.3023 0.00000 285 6.4184 0.00000 286 6.5997 0.00000 287 6.6441 0.00000 288 6.7162 0.00000 289 6.8702 0.00000 290 6.9384 0.00000 291 7.0719 0.00000 292 7.1267 0.00000 293 7.1452 0.00000 294 7.2184 0.00000 295 7.3128 0.00000 296 7.3265 0.00000 297 7.3698 0.00000 298 7.4473 0.00000 299 7.5988 0.00000 300 7.6602 0.00000 301 7.6816 0.00000 302 7.7001 0.00000 303 7.7715 0.00000 304 7.7762 0.00000 305 7.7863 0.00000 306 7.8112 0.00000 307 7.8340 0.00000 308 7.9212 0.00000 309 7.9337 0.00000 310 8.0056 0.00000 311 8.0121 0.00000 312 8.0359 0.00000 313 8.0611 0.00000 314 8.1033 0.00000 315 8.1526 0.00000 316 8.1619 0.00000 317 8.1675 0.00000 318 8.1827 0.00000 319 8.2070 0.00000 320 8.2719 0.00000 321 8.2728 0.00000 322 8.2852 0.00000 323 8.3362 0.00000 324 8.4319 0.00000 325 8.4343 0.00000 326 8.4377 0.00000 327 8.4850 0.00000 328 8.5017 0.00000 329 8.5316 0.00000 330 8.6156 0.00000 331 8.6699 0.00000 332 8.6810 0.00000 333 8.6922 0.00000 334 8.7016 0.00000 335 8.7265 0.00000 336 8.7791 0.00000 337 8.7941 0.00000 338 8.8047 0.00000 339 8.9275 0.00000 340 8.9322 0.00000 341 8.9454 0.00000 342 8.9720 0.00000 343 9.0079 0.00000 344 9.0145 0.00000 345 9.0273 0.00000 346 9.0511 0.00000 347 9.1262 0.00000 348 9.1661 0.00000 349 9.1884 0.00000 350 9.2140 0.00000 351 9.2278 0.00000 352 9.2504 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9665 2.00000 2 -27.9665 2.00000 3 -27.6507 2.00000 4 -27.6507 2.00000 5 -27.5481 2.00000 6 -27.5481 2.00000 7 -27.5417 2.00000 8 -27.5417 2.00000 9 -23.4639 2.00000 10 -23.4560 2.00000 11 -23.3981 2.00000 12 -23.3932 2.00000 13 -23.1342 2.00000 14 -23.1276 2.00000 15 -23.0729 2.00000 16 -23.0692 2.00000 17 -19.9823 2.00000 18 -19.9461 2.00000 19 -19.9273 2.00000 20 -19.8877 2.00000 21 -19.7668 2.00000 22 -19.7447 2.00000 23 -19.7292 2.00000 24 -19.7257 2.00000 25 -19.6852 2.00000 26 -19.6581 2.00000 27 -19.6309 2.00000 28 -19.6294 2.00000 29 -19.5589 2.00000 30 -19.5521 2.00000 31 -19.5426 2.00000 32 -19.5399 2.00000 33 -19.5322 2.00000 34 -19.5255 2.00000 35 -19.4812 2.00000 36 -19.4808 2.00000 37 -19.3040 2.00000 38 -19.2733 2.00000 39 -19.2292 2.00000 40 -19.2193 2.00000 41 -19.2154 2.00000 42 -19.2029 2.00000 43 -19.1899 2.00000 44 -19.1804 2.00000 45 -19.1744 2.00000 46 -19.1740 2.00000 47 -19.1100 2.00000 48 -19.1037 2.00000 49 -19.0821 2.00000 50 -19.0558 2.00000 51 -18.9717 2.00000 52 -18.9378 2.00000 53 -18.9350 2.00000 54 -18.9288 2.00000 55 -18.8882 2.00000 56 -18.8728 2.00000 57 -18.8726 2.00000 58 -18.8701 2.00000 59 -18.8346 2.00000 60 -18.8132 2.00000 61 -18.7780 2.00000 62 -18.7528 2.00000 63 -13.4194 2.00000 64 -13.4194 2.00000 65 -12.8431 2.00000 66 -12.8424 2.00000 67 -12.7922 2.00000 68 -12.7917 2.00000 69 -12.7046 2.00000 70 -12.7041 2.00000 71 -11.4807 2.00000 72 -11.4803 2.00000 73 -11.4725 2.00000 74 -11.4716 2.00000 75 -11.4413 2.00000 76 -11.4412 2.00000 77 -11.1855 2.00000 78 -11.1853 2.00000 79 -11.1626 2.00000 80 -11.1624 2.00000 81 -11.1512 2.00000 82 -11.1510 2.00000 83 -11.1278 2.00000 84 -11.1277 2.00000 85 -11.0966 2.00000 86 -11.0966 2.00000 87 -11.0660 2.00000 88 -11.0659 2.00000 89 -11.0439 2.00000 90 -11.0435 2.00000 91 -11.0388 2.00000 92 -11.0386 2.00000 93 -11.0270 2.00000 94 -11.0270 2.00000 95 -9.4687 2.00000 96 -9.3264 2.00000 97 -9.2627 2.00000 98 -9.1323 2.00000 99 -9.0147 2.00000 100 -8.8848 2.00000 101 -8.7931 2.00000 102 -8.6778 2.00000 103 -8.0428 2.00000 104 -7.9195 2.00000 105 -7.8577 2.00000 106 -7.7137 2.00000 107 -7.6883 2.00000 108 -7.6677 2.00000 109 -7.6181 2.00000 110 -7.6167 2.00000 111 -7.5494 2.00000 112 -7.5387 2.00000 113 -7.4606 2.00000 114 -7.4299 2.00000 115 -7.4215 2.00000 116 -7.4131 2.00000 117 -7.3789 2.00000 118 -7.3718 2.00000 119 -7.3042 2.00000 120 -7.2952 2.00000 121 -7.2572 2.00000 122 -7.2156 2.00000 123 -7.1605 2.00000 124 -7.0852 2.00000 125 -7.0145 2.00000 126 -7.0026 2.00000 127 -6.9753 2.00000 128 -6.9360 2.00000 129 -6.7397 2.00000 130 -6.7267 2.00000 131 -6.6875 2.00000 132 -6.6512 2.00000 133 -6.6087 2.00000 134 -6.5826 2.00000 135 -6.5530 2.00000 136 -6.5184 2.00000 137 -6.4231 2.00000 138 -6.3627 2.00000 139 -6.3460 2.00000 140 -6.2403 2.00000 141 -6.2287 2.00000 142 -6.2094 2.00000 143 -6.0900 2.00000 144 -6.0877 2.00000 145 -5.9552 2.00000 146 -5.9379 2.00000 147 -5.7485 2.00000 148 -5.7253 2.00000 149 -5.3277 2.00000 150 -5.3082 2.00000 151 -5.1787 2.00000 152 -5.1250 2.00000 153 -4.9074 2.00000 154 -4.8908 2.00000 155 -4.8539 2.00000 156 -4.7961 2.00000 157 -4.7623 2.00000 158 -4.7193 2.00000 159 -4.5868 2.00000 160 -4.5753 2.00000 161 -4.5311 2.00000 162 -4.5133 2.00000 163 -4.4325 2.00000 164 -4.4211 2.00000 165 -4.3272 2.00000 166 -4.3260 2.00000 167 -4.1519 2.00000 168 -4.1267 2.00000 169 -3.8275 2.00000 170 -3.7723 2.00000 171 -3.7209 2.00000 172 -3.6950 2.00000 173 -3.6403 2.00000 174 -3.6064 2.00000 175 -3.5642 2.00000 176 -3.5256 2.00000 177 -3.4711 2.00000 178 -3.4572 2.00000 179 -3.4087 2.00000 180 -3.3876 2.00000 181 -3.2706 2.00000 182 -3.2626 2.00000 183 -3.2367 2.00000 184 -3.2350 2.00000 185 -3.1898 2.00000 186 -3.1791 2.00000 187 -3.1740 2.00000 188 -3.1701 2.00000 189 -3.1346 2.00000 190 -3.1079 2.00000 191 -3.0699 2.00000 192 -2.9863 2.00000 193 -2.9799 2.00000 194 -2.9521 2.00000 195 -2.9260 2.00000 196 -2.9000 2.00000 197 -2.8787 2.00000 198 -2.8356 2.00000 199 -2.8041 2.00000 200 -2.7441 2.00000 201 -2.7140 2.00000 202 -2.7047 2.00000 203 -2.5846 2.00000 204 -2.5698 2.00000 205 -2.5559 2.00000 206 -2.5447 2.00000 207 -2.5265 2.00000 208 -2.5109 2.00000 209 -2.4225 2.00000 210 -2.3880 2.00000 211 -2.3120 2.00000 212 -2.3110 2.00000 213 -2.2501 2.00000 214 -2.2453 2.00000 215 -2.2141 2.00000 216 -2.2005 2.00000 217 -2.1610 2.00000 218 -2.1278 2.00000 219 -2.1235 2.00000 220 -1.9983 2.00000 221 -1.9855 2.00000 222 -1.9480 2.00000 223 -1.9055 2.00000 224 -1.7811 2.00000 225 -1.7803 2.00000 226 -1.7719 2.00000 227 -1.7242 2.00000 228 -1.7142 2.00000 229 -1.5757 2.00000 230 -1.5740 2.00000 231 -1.5303 2.00000 232 -1.5244 2.00000 233 -1.5104 2.00000 234 -1.4574 2.00000 235 -1.4048 2.00000 236 -1.3992 2.00000 237 -1.3278 2.00000 238 -1.2714 2.00000 239 -1.2693 2.00000 240 -1.2102 2.00000 241 -1.2077 2.00000 242 -1.1878 2.00000 243 -1.1743 2.00000 244 -1.1605 2.00000 245 -1.1317 2.00000 246 -1.1129 2.00000 247 -1.1003 2.00000 248 -1.0762 2.00000 249 -1.0387 2.00000 250 -1.0171 2.00000 251 -1.0122 2.00000 252 -1.0023 2.00000 253 -0.9846 2.00000 254 -0.9627 2.00000 255 -0.9306 2.00000 256 -0.9266 2.00000 257 -0.9116 2.00000 258 -0.8955 2.00000 259 -0.8791 2.00000 260 -0.8585 2.00000 261 -0.8515 2.00000 262 -0.8280 2.00000 263 -0.8151 2.00000 264 -0.7874 2.00000 265 -0.7866 2.00000 266 -0.7717 2.00000 267 -0.7693 2.00000 268 -0.7509 2.00000 269 -0.7202 2.00000 270 -0.7145 2.00000 271 -0.6825 2.00000 272 -0.6504 2.00000 273 -0.6495 2.00000 274 -0.6226 2.00000 275 -0.5753 2.00000 276 -0.5641 2.00000 277 -0.5575 2.00000 278 -0.4950 2.00000 279 -0.3676 2.00000 280 -0.3575 2.00000 281 5.0204 0.00000 282 5.1792 0.00000 283 6.1087 0.00000 284 6.2031 0.00000 285 6.4349 0.00000 286 6.6274 0.00000 287 6.6510 0.00000 288 6.7703 0.00000 289 6.9224 0.00000 290 7.0257 0.00000 291 7.1161 0.00000 292 7.2049 0.00000 293 7.2759 0.00000 294 7.3043 0.00000 295 7.3174 0.00000 296 7.3621 0.00000 297 7.3922 0.00000 298 7.5117 0.00000 299 7.5637 0.00000 300 7.5669 0.00000 301 7.6399 0.00000 302 7.6427 0.00000 303 7.7202 0.00000 304 7.7623 0.00000 305 7.7913 0.00000 306 7.7989 0.00000 307 7.8805 0.00000 308 7.9183 0.00000 309 7.9207 0.00000 310 7.9497 0.00000 311 7.9697 0.00000 312 8.0109 0.00000 313 8.0544 0.00000 314 8.0589 0.00000 315 8.0820 0.00000 316 8.1104 0.00000 317 8.1534 0.00000 318 8.2064 0.00000 319 8.2148 0.00000 320 8.2538 0.00000 321 8.3220 0.00000 322 8.3326 0.00000 323 8.3638 0.00000 324 8.4061 0.00000 325 8.4418 0.00000 326 8.4708 0.00000 327 8.4963 0.00000 328 8.5042 0.00000 329 8.5395 0.00000 330 8.5411 0.00000 331 8.5685 0.00000 332 8.6489 0.00000 333 8.6569 0.00000 334 8.7112 0.00000 335 8.7338 0.00000 336 8.7971 0.00000 337 8.7976 0.00000 338 8.8572 0.00000 339 8.8607 0.00000 340 8.9372 0.00000 341 8.9494 0.00000 342 8.9938 0.00000 343 8.9941 0.00000 344 9.0279 0.00000 345 9.0315 0.00000 346 9.0473 0.00000 347 9.1418 0.00000 348 9.1804 0.00000 349 9.1918 0.00000 350 9.2137 0.00000 351 9.2169 0.00000 352 9.2524 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9665 2.00000 2 -27.9665 2.00000 3 -27.6508 2.00000 4 -27.6507 2.00000 5 -27.5481 2.00000 6 -27.5481 2.00000 7 -27.5418 2.00000 8 -27.5416 2.00000 9 -23.4631 2.00000 10 -23.4568 2.00000 11 -23.3990 2.00000 12 -23.3924 2.00000 13 -23.1347 2.00000 14 -23.1270 2.00000 15 -23.0724 2.00000 16 -23.0698 2.00000 17 -19.9829 2.00000 18 -19.9454 2.00000 19 -19.9275 2.00000 20 -19.8872 2.00000 21 -19.7636 2.00000 22 -19.7452 2.00000 23 -19.7303 2.00000 24 -19.7281 2.00000 25 -19.6857 2.00000 26 -19.6566 2.00000 27 -19.6326 2.00000 28 -19.6305 2.00000 29 -19.5592 2.00000 30 -19.5509 2.00000 31 -19.5450 2.00000 32 -19.5339 2.00000 33 -19.5308 2.00000 34 -19.5305 2.00000 35 -19.4809 2.00000 36 -19.4808 2.00000 37 -19.3003 2.00000 38 -19.2758 2.00000 39 -19.2350 2.00000 40 -19.2192 2.00000 41 -19.2136 2.00000 42 -19.2041 2.00000 43 -19.1920 2.00000 44 -19.1761 2.00000 45 -19.1760 2.00000 46 -19.1737 2.00000 47 -19.1082 2.00000 48 -19.1003 2.00000 49 -19.0774 2.00000 50 -19.0635 2.00000 51 -18.9723 2.00000 52 -18.9370 2.00000 53 -18.9351 2.00000 54 -18.9296 2.00000 55 -18.8889 2.00000 56 -18.8720 2.00000 57 -18.8715 2.00000 58 -18.8709 2.00000 59 -18.8347 2.00000 60 -18.8131 2.00000 61 -18.7781 2.00000 62 -18.7529 2.00000 63 -13.4201 2.00000 64 -13.4186 2.00000 65 -12.8456 2.00000 66 -12.8399 2.00000 67 -12.7931 2.00000 68 -12.7904 2.00000 69 -12.7062 2.00000 70 -12.7025 2.00000 71 -11.4811 2.00000 72 -11.4801 2.00000 73 -11.4723 2.00000 74 -11.4717 2.00000 75 -11.4414 2.00000 76 -11.4411 2.00000 77 -11.1872 2.00000 78 -11.1831 2.00000 79 -11.1625 2.00000 80 -11.1587 2.00000 81 -11.1558 2.00000 82 -11.1518 2.00000 83 -11.1305 2.00000 84 -11.1234 2.00000 85 -11.0988 2.00000 86 -11.0958 2.00000 87 -11.0682 2.00000 88 -11.0638 2.00000 89 -11.0464 2.00000 90 -11.0403 2.00000 91 -11.0393 2.00000 92 -11.0384 2.00000 93 -11.0281 2.00000 94 -11.0261 2.00000 95 -9.4784 2.00000 96 -9.2956 2.00000 97 -9.2673 2.00000 98 -9.1163 2.00000 99 -9.0460 2.00000 100 -8.8694 2.00000 101 -8.8579 2.00000 102 -8.6229 2.00000 103 -8.0474 2.00000 104 -7.9073 2.00000 105 -7.8635 2.00000 106 -7.7204 2.00000 107 -7.7087 2.00000 108 -7.6645 2.00000 109 -7.6234 2.00000 110 -7.6038 2.00000 111 -7.5919 2.00000 112 -7.4690 2.00000 113 -7.4539 2.00000 114 -7.4388 2.00000 115 -7.4357 2.00000 116 -7.4116 2.00000 117 -7.3806 2.00000 118 -7.3433 2.00000 119 -7.2958 2.00000 120 -7.2828 2.00000 121 -7.2575 2.00000 122 -7.2527 2.00000 123 -7.1998 2.00000 124 -7.0865 2.00000 125 -7.0168 2.00000 126 -6.9758 2.00000 127 -6.9743 2.00000 128 -6.8877 2.00000 129 -6.8164 2.00000 130 -6.7630 2.00000 131 -6.6466 2.00000 132 -6.6333 2.00000 133 -6.6068 2.00000 134 -6.5700 2.00000 135 -6.5416 2.00000 136 -6.5316 2.00000 137 -6.4272 2.00000 138 -6.3614 2.00000 139 -6.3610 2.00000 140 -6.2357 2.00000 141 -6.2265 2.00000 142 -6.2024 2.00000 143 -6.0996 2.00000 144 -6.0815 2.00000 145 -5.9654 2.00000 146 -5.9249 2.00000 147 -5.7392 2.00000 148 -5.7357 2.00000 149 -5.3560 2.00000 150 -5.2592 2.00000 151 -5.2017 2.00000 152 -5.1213 2.00000 153 -4.9305 2.00000 154 -4.8988 2.00000 155 -4.8078 2.00000 156 -4.8007 2.00000 157 -4.7743 2.00000 158 -4.6762 2.00000 159 -4.6415 2.00000 160 -4.5645 2.00000 161 -4.5119 2.00000 162 -4.5022 2.00000 163 -4.5002 2.00000 164 -4.3677 2.00000 165 -4.3415 2.00000 166 -4.3333 2.00000 167 -4.1575 2.00000 168 -4.1214 2.00000 169 -3.8424 2.00000 170 -3.7472 2.00000 171 -3.7433 2.00000 172 -3.6903 2.00000 173 -3.6380 2.00000 174 -3.6291 2.00000 175 -3.5258 2.00000 176 -3.5106 2.00000 177 -3.5028 2.00000 178 -3.4213 2.00000 179 -3.4154 2.00000 180 -3.4085 2.00000 181 -3.2974 2.00000 182 -3.2729 2.00000 183 -3.2369 2.00000 184 -3.2288 2.00000 185 -3.2004 2.00000 186 -3.1772 2.00000 187 -3.1651 2.00000 188 -3.1571 2.00000 189 -3.1096 2.00000 190 -3.1052 2.00000 191 -3.0770 2.00000 192 -3.0107 2.00000 193 -2.9959 2.00000 194 -2.9393 2.00000 195 -2.9150 2.00000 196 -2.8877 2.00000 197 -2.8701 2.00000 198 -2.8214 2.00000 199 -2.7930 2.00000 200 -2.7418 2.00000 201 -2.7322 2.00000 202 -2.6831 2.00000 203 -2.5863 2.00000 204 -2.5807 2.00000 205 -2.5616 2.00000 206 -2.5508 2.00000 207 -2.5369 2.00000 208 -2.4937 2.00000 209 -2.4337 2.00000 210 -2.3871 2.00000 211 -2.3347 2.00000 212 -2.2787 2.00000 213 -2.2557 2.00000 214 -2.2449 2.00000 215 -2.2054 2.00000 216 -2.2029 2.00000 217 -2.1903 2.00000 218 -2.1193 2.00000 219 -2.0671 2.00000 220 -2.0153 2.00000 221 -1.9803 2.00000 222 -1.9576 2.00000 223 -1.9213 2.00000 224 -1.7932 2.00000 225 -1.7708 2.00000 226 -1.7675 2.00000 227 -1.7638 2.00000 228 -1.6999 2.00000 229 -1.5811 2.00000 230 -1.5595 2.00000 231 -1.5307 2.00000 232 -1.5182 2.00000 233 -1.5128 2.00000 234 -1.4527 2.00000 235 -1.4031 2.00000 236 -1.3937 2.00000 237 -1.3367 2.00000 238 -1.2667 2.00000 239 -1.2644 2.00000 240 -1.2435 2.00000 241 -1.2198 2.00000 242 -1.1878 2.00000 243 -1.1697 2.00000 244 -1.1681 2.00000 245 -1.1212 2.00000 246 -1.1118 2.00000 247 -1.0716 2.00000 248 -1.0639 2.00000 249 -1.0583 2.00000 250 -1.0426 2.00000 251 -1.0060 2.00000 252 -0.9944 2.00000 253 -0.9690 2.00000 254 -0.9509 2.00000 255 -0.9457 2.00000 256 -0.9147 2.00000 257 -0.9029 2.00000 258 -0.8859 2.00000 259 -0.8796 2.00000 260 -0.8792 2.00000 261 -0.8631 2.00000 262 -0.8459 2.00000 263 -0.8316 2.00000 264 -0.7971 2.00000 265 -0.7779 2.00000 266 -0.7776 2.00000 267 -0.7629 2.00000 268 -0.7241 2.00000 269 -0.7136 2.00000 270 -0.6942 2.00000 271 -0.6818 2.00000 272 -0.6688 2.00000 273 -0.6535 2.00000 274 -0.6220 2.00000 275 -0.5877 2.00000 276 -0.5637 2.00000 277 -0.5595 2.00000 278 -0.4962 2.00000 279 -0.3637 2.00000 280 -0.3512 2.00000 281 5.2065 0.00000 282 5.4051 0.00000 283 5.4432 0.00000 284 5.9880 0.00000 285 6.5686 0.00000 286 6.6561 0.00000 287 6.8715 0.00000 288 6.9381 0.00000 289 6.9745 0.00000 290 7.0935 0.00000 291 7.1252 0.00000 292 7.1478 0.00000 293 7.2851 0.00000 294 7.3592 0.00000 295 7.3711 0.00000 296 7.3774 0.00000 297 7.3995 0.00000 298 7.4444 0.00000 299 7.4495 0.00000 300 7.5475 0.00000 301 7.5952 0.00000 302 7.7365 0.00000 303 7.7459 0.00000 304 7.7780 0.00000 305 7.8029 0.00000 306 7.8414 0.00000 307 7.8649 0.00000 308 7.9024 0.00000 309 7.9036 0.00000 310 7.9529 0.00000 311 7.9958 0.00000 312 8.0007 0.00000 313 8.0321 0.00000 314 8.0563 0.00000 315 8.0834 0.00000 316 8.0884 0.00000 317 8.1419 0.00000 318 8.1527 0.00000 319 8.1813 0.00000 320 8.2480 0.00000 321 8.2508 0.00000 322 8.2776 0.00000 323 8.4028 0.00000 324 8.4077 0.00000 325 8.4376 0.00000 326 8.4735 0.00000 327 8.5003 0.00000 328 8.5196 0.00000 329 8.5584 0.00000 330 8.5834 0.00000 331 8.6412 0.00000 332 8.6989 0.00000 333 8.7117 0.00000 334 8.7291 0.00000 335 8.7470 0.00000 336 8.7734 0.00000 337 8.7940 0.00000 338 8.7980 0.00000 339 8.8284 0.00000 340 8.8492 0.00000 341 8.9068 0.00000 342 8.9187 0.00000 343 8.9309 0.00000 344 9.0260 0.00000 345 9.0612 0.00000 346 9.0614 0.00000 347 9.0710 0.00000 348 9.1098 0.00000 349 9.1527 0.00000 350 9.1924 0.00000 351 9.2428 0.00000 352 9.2460 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9665 2.00000 2 -27.9665 2.00000 3 -27.6508 2.00000 4 -27.6507 2.00000 5 -27.5481 2.00000 6 -27.5481 2.00000 7 -27.5418 2.00000 8 -27.5417 2.00000 9 -23.4644 2.00000 10 -23.4549 2.00000 11 -23.3971 2.00000 12 -23.3939 2.00000 13 -23.1339 2.00000 14 -23.1284 2.00000 15 -23.0736 2.00000 16 -23.0687 2.00000 17 -19.9911 2.00000 18 -19.9571 2.00000 19 -19.9203 2.00000 20 -19.8754 2.00000 21 -19.7621 2.00000 22 -19.7561 2.00000 23 -19.7231 2.00000 24 -19.7221 2.00000 25 -19.6784 2.00000 26 -19.6647 2.00000 27 -19.6291 2.00000 28 -19.6265 2.00000 29 -19.5744 2.00000 30 -19.5641 2.00000 31 -19.5374 2.00000 32 -19.5370 2.00000 33 -19.5342 2.00000 34 -19.5049 2.00000 35 -19.4848 2.00000 36 -19.4786 2.00000 37 -19.3021 2.00000 38 -19.2695 2.00000 39 -19.2246 2.00000 40 -19.2240 2.00000 41 -19.2119 2.00000 42 -19.2012 2.00000 43 -19.1886 2.00000 44 -19.1865 2.00000 45 -19.1735 2.00000 46 -19.1654 2.00000 47 -19.1113 2.00000 48 -19.0989 2.00000 49 -19.0976 2.00000 50 -19.0545 2.00000 51 -18.9708 2.00000 52 -18.9404 2.00000 53 -18.9352 2.00000 54 -18.9314 2.00000 55 -18.8877 2.00000 56 -18.8742 2.00000 57 -18.8737 2.00000 58 -18.8732 2.00000 59 -18.8338 2.00000 60 -18.8123 2.00000 61 -18.7779 2.00000 62 -18.7528 2.00000 63 -13.4225 2.00000 64 -13.4221 2.00000 65 -12.8476 2.00000 66 -12.8419 2.00000 67 -12.7838 2.00000 68 -12.7824 2.00000 69 -12.7064 2.00000 70 -12.7018 2.00000 71 -11.4816 2.00000 72 -11.4809 2.00000 73 -11.4733 2.00000 74 -11.4713 2.00000 75 -11.4452 2.00000 76 -11.4446 2.00000 77 -11.1872 2.00000 78 -11.1829 2.00000 79 -11.1633 2.00000 80 -11.1581 2.00000 81 -11.1546 2.00000 82 -11.1523 2.00000 83 -11.1315 2.00000 84 -11.1247 2.00000 85 -11.0991 2.00000 86 -11.0946 2.00000 87 -11.0681 2.00000 88 -11.0637 2.00000 89 -11.0450 2.00000 90 -11.0410 2.00000 91 -11.0401 2.00000 92 -11.0390 2.00000 93 -11.0284 2.00000 94 -11.0254 2.00000 95 -9.4376 2.00000 96 -9.2458 2.00000 97 -9.2339 2.00000 98 -9.1050 2.00000 99 -9.0482 2.00000 100 -8.9024 2.00000 101 -8.8938 2.00000 102 -8.7346 2.00000 103 -8.0177 2.00000 104 -7.9476 2.00000 105 -7.9156 2.00000 106 -7.7021 2.00000 107 -7.6981 2.00000 108 -7.6878 2.00000 109 -7.6236 2.00000 110 -7.5853 2.00000 111 -7.5834 2.00000 112 -7.4932 2.00000 113 -7.4817 2.00000 114 -7.4449 2.00000 115 -7.4296 2.00000 116 -7.4122 2.00000 117 -7.3873 2.00000 118 -7.3314 2.00000 119 -7.3109 2.00000 120 -7.2954 2.00000 121 -7.2652 2.00000 122 -7.1836 2.00000 123 -7.1703 2.00000 124 -7.0909 2.00000 125 -7.0515 2.00000 126 -6.9455 2.00000 127 -6.9083 2.00000 128 -6.8972 2.00000 129 -6.7614 2.00000 130 -6.7209 2.00000 131 -6.6946 2.00000 132 -6.6510 2.00000 133 -6.5879 2.00000 134 -6.5803 2.00000 135 -6.5537 2.00000 136 -6.5147 2.00000 137 -6.3974 2.00000 138 -6.3454 2.00000 139 -6.2969 2.00000 140 -6.2797 2.00000 141 -6.2756 2.00000 142 -6.1616 2.00000 143 -6.1426 2.00000 144 -6.1316 2.00000 145 -5.9549 2.00000 146 -5.9362 2.00000 147 -5.7529 2.00000 148 -5.7121 2.00000 149 -5.3455 2.00000 150 -5.2722 2.00000 151 -5.1323 2.00000 152 -5.1139 2.00000 153 -4.9697 2.00000 154 -4.8803 2.00000 155 -4.8206 2.00000 156 -4.8157 2.00000 157 -4.8028 2.00000 158 -4.6578 2.00000 159 -4.6214 2.00000 160 -4.5846 2.00000 161 -4.5559 2.00000 162 -4.5304 2.00000 163 -4.4573 2.00000 164 -4.3628 2.00000 165 -4.3200 2.00000 166 -4.2862 2.00000 167 -4.2264 2.00000 168 -4.2026 2.00000 169 -3.8156 2.00000 170 -3.7988 2.00000 171 -3.7709 2.00000 172 -3.6496 2.00000 173 -3.6094 2.00000 174 -3.5705 2.00000 175 -3.4967 2.00000 176 -3.4599 2.00000 177 -3.4145 2.00000 178 -3.3625 2.00000 179 -3.3609 2.00000 180 -3.3205 2.00000 181 -3.3149 2.00000 182 -3.2631 2.00000 183 -3.2137 2.00000 184 -3.2122 2.00000 185 -3.1894 2.00000 186 -3.1840 2.00000 187 -3.1555 2.00000 188 -3.1508 2.00000 189 -3.1266 2.00000 190 -3.1115 2.00000 191 -3.0779 2.00000 192 -3.0600 2.00000 193 -3.0367 2.00000 194 -2.9770 2.00000 195 -2.9535 2.00000 196 -2.9171 2.00000 197 -2.9036 2.00000 198 -2.8728 2.00000 199 -2.8122 2.00000 200 -2.7816 2.00000 201 -2.7422 2.00000 202 -2.6696 2.00000 203 -2.6366 2.00000 204 -2.6174 2.00000 205 -2.6163 2.00000 206 -2.6056 2.00000 207 -2.5421 2.00000 208 -2.5295 2.00000 209 -2.4069 2.00000 210 -2.3942 2.00000 211 -2.3231 2.00000 212 -2.2938 2.00000 213 -2.2460 2.00000 214 -2.2385 2.00000 215 -2.1997 2.00000 216 -2.1929 2.00000 217 -2.1456 2.00000 218 -2.0217 2.00000 219 -2.0127 2.00000 220 -2.0043 2.00000 221 -1.9722 2.00000 222 -1.9481 2.00000 223 -1.8878 2.00000 224 -1.7988 2.00000 225 -1.7633 2.00000 226 -1.7564 2.00000 227 -1.7406 2.00000 228 -1.7347 2.00000 229 -1.5540 2.00000 230 -1.5495 2.00000 231 -1.5289 2.00000 232 -1.5246 2.00000 233 -1.5137 2.00000 234 -1.4759 2.00000 235 -1.4299 2.00000 236 -1.4066 2.00000 237 -1.3242 2.00000 238 -1.2998 2.00000 239 -1.2649 2.00000 240 -1.2134 2.00000 241 -1.1958 2.00000 242 -1.1744 2.00000 243 -1.1736 2.00000 244 -1.1706 2.00000 245 -1.1439 2.00000 246 -1.1053 2.00000 247 -1.0767 2.00000 248 -1.0490 2.00000 249 -1.0386 2.00000 250 -1.0370 2.00000 251 -1.0020 2.00000 252 -0.9905 2.00000 253 -0.9675 2.00000 254 -0.9521 2.00000 255 -0.9374 2.00000 256 -0.9163 2.00000 257 -0.9094 2.00000 258 -0.9026 2.00000 259 -0.8885 2.00000 260 -0.8859 2.00000 261 -0.8678 2.00000 262 -0.8599 2.00000 263 -0.8446 2.00000 264 -0.8196 2.00000 265 -0.8018 2.00000 266 -0.7902 2.00000 267 -0.7481 2.00000 268 -0.7470 2.00000 269 -0.7295 2.00000 270 -0.7180 2.00000 271 -0.7114 2.00000 272 -0.6553 2.00000 273 -0.6521 2.00000 274 -0.6395 2.00000 275 -0.5754 2.00000 276 -0.5726 2.00000 277 -0.5474 2.00000 278 -0.5441 2.00000 279 -0.3633 2.00000 280 -0.3377 2.00000 281 5.2414 0.00000 282 5.4613 0.00000 283 6.2309 0.00000 284 6.2375 0.00000 285 6.3521 0.00000 286 6.4518 0.00000 287 6.5925 0.00000 288 6.7885 0.00000 289 6.8034 0.00000 290 6.8770 0.00000 291 7.0310 0.00000 292 7.0727 0.00000 293 7.1210 0.00000 294 7.1566 0.00000 295 7.2807 0.00000 296 7.3324 0.00000 297 7.3349 0.00000 298 7.3369 0.00000 299 7.3728 0.00000 300 7.6111 0.00000 301 7.6137 0.00000 302 7.6305 0.00000 303 7.7240 0.00000 304 7.7821 0.00000 305 7.7823 0.00000 306 7.8335 0.00000 307 7.8720 0.00000 308 7.9404 0.00000 309 7.9582 0.00000 310 8.0382 0.00000 311 8.0467 0.00000 312 8.0589 0.00000 313 8.0721 0.00000 314 8.0815 0.00000 315 8.1240 0.00000 316 8.1965 0.00000 317 8.2258 0.00000 318 8.2446 0.00000 319 8.2561 0.00000 320 8.2923 0.00000 321 8.3299 0.00000 322 8.4063 0.00000 323 8.4127 0.00000 324 8.4326 0.00000 325 8.4856 0.00000 326 8.5097 0.00000 327 8.5375 0.00000 328 8.5754 0.00000 329 8.5795 0.00000 330 8.5893 0.00000 331 8.6001 0.00000 332 8.7577 0.00000 333 8.7680 0.00000 334 8.7729 0.00000 335 8.7919 0.00000 336 8.8003 0.00000 337 8.8357 0.00000 338 8.8791 0.00000 339 8.9040 0.00000 340 8.9064 0.00000 341 8.9159 0.00000 342 8.9441 0.00000 343 8.9799 0.00000 344 8.9818 0.00000 345 9.0750 0.00000 346 9.0811 0.00000 347 9.1076 0.00000 348 9.1193 0.00000 349 9.1257 0.00000 350 9.1298 0.00000 351 9.2315 0.00000 352 9.2843 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9665 2.00000 2 -27.9665 2.00000 3 -27.6507 2.00000 4 -27.6507 2.00000 5 -27.5481 2.00000 6 -27.5481 2.00000 7 -27.5417 2.00000 8 -27.5417 2.00000 9 -23.4636 2.00000 10 -23.4557 2.00000 11 -23.3980 2.00000 12 -23.3930 2.00000 13 -23.1345 2.00000 14 -23.1279 2.00000 15 -23.0730 2.00000 16 -23.0693 2.00000 17 -19.9909 2.00000 18 -19.9575 2.00000 19 -19.9203 2.00000 20 -19.8759 2.00000 21 -19.7590 2.00000 22 -19.7547 2.00000 23 -19.7260 2.00000 24 -19.7245 2.00000 25 -19.6768 2.00000 26 -19.6651 2.00000 27 -19.6303 2.00000 28 -19.6283 2.00000 29 -19.5709 2.00000 30 -19.5660 2.00000 31 -19.5403 2.00000 32 -19.5376 2.00000 33 -19.5294 2.00000 34 -19.5084 2.00000 35 -19.4819 2.00000 36 -19.4794 2.00000 37 -19.2987 2.00000 38 -19.2728 2.00000 39 -19.2292 2.00000 40 -19.2190 2.00000 41 -19.2142 2.00000 42 -19.2023 2.00000 43 -19.1911 2.00000 44 -19.1840 2.00000 45 -19.1733 2.00000 46 -19.1664 2.00000 47 -19.1065 2.00000 48 -19.1038 2.00000 49 -19.0881 2.00000 50 -19.0606 2.00000 51 -18.9722 2.00000 52 -18.9406 2.00000 53 -18.9343 2.00000 54 -18.9317 2.00000 55 -18.8884 2.00000 56 -18.8750 2.00000 57 -18.8735 2.00000 58 -18.8716 2.00000 59 -18.8340 2.00000 60 -18.8124 2.00000 61 -18.7779 2.00000 62 -18.7530 2.00000 63 -13.4225 2.00000 64 -13.4221 2.00000 65 -12.8450 2.00000 66 -12.8447 2.00000 67 -12.7834 2.00000 68 -12.7828 2.00000 69 -12.7041 2.00000 70 -12.7039 2.00000 71 -11.4816 2.00000 72 -11.4812 2.00000 73 -11.4727 2.00000 74 -11.4719 2.00000 75 -11.4450 2.00000 76 -11.4447 2.00000 77 -11.1853 2.00000 78 -11.1853 2.00000 79 -11.1627 2.00000 80 -11.1623 2.00000 81 -11.1513 2.00000 82 -11.1510 2.00000 83 -11.1291 2.00000 84 -11.1289 2.00000 85 -11.0965 2.00000 86 -11.0965 2.00000 87 -11.0659 2.00000 88 -11.0657 2.00000 89 -11.0433 2.00000 90 -11.0431 2.00000 91 -11.0398 2.00000 92 -11.0396 2.00000 93 -11.0268 2.00000 94 -11.0267 2.00000 95 -9.4382 2.00000 96 -9.2448 2.00000 97 -9.2314 2.00000 98 -9.0982 2.00000 99 -9.0507 2.00000 100 -8.9124 2.00000 101 -8.8951 2.00000 102 -8.7302 2.00000 103 -8.0166 2.00000 104 -7.9501 2.00000 105 -7.9135 2.00000 106 -7.7113 2.00000 107 -7.7068 2.00000 108 -7.6645 2.00000 109 -7.6267 2.00000 110 -7.5846 2.00000 111 -7.5613 2.00000 112 -7.5556 2.00000 113 -7.4933 2.00000 114 -7.4312 2.00000 115 -7.4058 2.00000 116 -7.3860 2.00000 117 -7.3730 2.00000 118 -7.3575 2.00000 119 -7.2957 2.00000 120 -7.2869 2.00000 121 -7.2666 2.00000 122 -7.1906 2.00000 123 -7.1832 2.00000 124 -7.0890 2.00000 125 -7.0657 2.00000 126 -6.9381 2.00000 127 -6.9008 2.00000 128 -6.8938 2.00000 129 -6.7589 2.00000 130 -6.7412 2.00000 131 -6.6977 2.00000 132 -6.6783 2.00000 133 -6.5761 2.00000 134 -6.5571 2.00000 135 -6.5453 2.00000 136 -6.5450 2.00000 137 -6.3799 2.00000 138 -6.3087 2.00000 139 -6.3053 2.00000 140 -6.3025 2.00000 141 -6.2711 2.00000 142 -6.1538 2.00000 143 -6.1481 2.00000 144 -6.1428 2.00000 145 -5.9500 2.00000 146 -5.9395 2.00000 147 -5.7409 2.00000 148 -5.7249 2.00000 149 -5.3207 2.00000 150 -5.2826 2.00000 151 -5.1415 2.00000 152 -5.1299 2.00000 153 -4.9256 2.00000 154 -4.9213 2.00000 155 -4.8374 2.00000 156 -4.8031 2.00000 157 -4.7465 2.00000 158 -4.7213 2.00000 159 -4.5874 2.00000 160 -4.5689 2.00000 161 -4.5674 2.00000 162 -4.5409 2.00000 163 -4.4238 2.00000 164 -4.4138 2.00000 165 -4.3188 2.00000 166 -4.2929 2.00000 167 -4.2312 2.00000 168 -4.1978 2.00000 169 -3.8220 2.00000 170 -3.8023 2.00000 171 -3.7618 2.00000 172 -3.6336 2.00000 173 -3.5992 2.00000 174 -3.5935 2.00000 175 -3.5093 2.00000 176 -3.4453 2.00000 177 -3.3929 2.00000 178 -3.3542 2.00000 179 -3.3534 2.00000 180 -3.3499 2.00000 181 -3.3283 2.00000 182 -3.2489 2.00000 183 -3.2297 2.00000 184 -3.2192 2.00000 185 -3.1951 2.00000 186 -3.1792 2.00000 187 -3.1664 2.00000 188 -3.1328 2.00000 189 -3.1179 2.00000 190 -3.1017 2.00000 191 -3.0777 2.00000 192 -3.0520 2.00000 193 -3.0457 2.00000 194 -2.9505 2.00000 195 -2.9500 2.00000 196 -2.9294 2.00000 197 -2.8860 2.00000 198 -2.8621 2.00000 199 -2.7914 2.00000 200 -2.7853 2.00000 201 -2.7435 2.00000 202 -2.7348 2.00000 203 -2.6394 2.00000 204 -2.6358 2.00000 205 -2.6087 2.00000 206 -2.5847 2.00000 207 -2.5451 2.00000 208 -2.5382 2.00000 209 -2.4005 2.00000 210 -2.3693 2.00000 211 -2.3158 2.00000 212 -2.2924 2.00000 213 -2.2568 2.00000 214 -2.2486 2.00000 215 -2.1895 2.00000 216 -2.1770 2.00000 217 -2.1670 2.00000 218 -2.0389 2.00000 219 -2.0357 2.00000 220 -1.9728 2.00000 221 -1.9717 2.00000 222 -1.9476 2.00000 223 -1.8955 2.00000 224 -1.7958 2.00000 225 -1.7718 2.00000 226 -1.7617 2.00000 227 -1.7489 2.00000 228 -1.7394 2.00000 229 -1.5575 2.00000 230 -1.5422 2.00000 231 -1.5329 2.00000 232 -1.5223 2.00000 233 -1.4888 2.00000 234 -1.4740 2.00000 235 -1.4348 2.00000 236 -1.3969 2.00000 237 -1.3295 2.00000 238 -1.3110 2.00000 239 -1.2626 2.00000 240 -1.2109 2.00000 241 -1.1867 2.00000 242 -1.1865 2.00000 243 -1.1722 2.00000 244 -1.1719 2.00000 245 -1.1248 2.00000 246 -1.1212 2.00000 247 -1.0826 2.00000 248 -1.0436 2.00000 249 -1.0424 2.00000 250 -1.0204 2.00000 251 -1.0002 2.00000 252 -0.9971 2.00000 253 -0.9846 2.00000 254 -0.9765 2.00000 255 -0.9500 2.00000 256 -0.9253 2.00000 257 -0.8981 2.00000 258 -0.8896 2.00000 259 -0.8879 2.00000 260 -0.8727 2.00000 261 -0.8583 2.00000 262 -0.8343 2.00000 263 -0.8144 2.00000 264 -0.8139 2.00000 265 -0.7980 2.00000 266 -0.7847 2.00000 267 -0.7807 2.00000 268 -0.7675 2.00000 269 -0.7193 2.00000 270 -0.7167 2.00000 271 -0.7028 2.00000 272 -0.6809 2.00000 273 -0.6492 2.00000 274 -0.6426 2.00000 275 -0.6065 2.00000 276 -0.5738 2.00000 277 -0.5627 2.00000 278 -0.4903 2.00000 279 -0.3633 2.00000 280 -0.3553 2.00000 281 5.4132 0.00000 282 5.6914 0.00000 283 5.8062 0.00000 284 5.8838 0.00000 285 6.4082 0.00000 286 6.4828 0.00000 287 6.6302 0.00000 288 6.7638 0.00000 289 6.7660 0.00000 290 6.9143 0.00000 291 7.0913 0.00000 292 7.0977 0.00000 293 7.1895 0.00000 294 7.2758 0.00000 295 7.3152 0.00000 296 7.3600 0.00000 297 7.3757 0.00000 298 7.4605 0.00000 299 7.5181 0.00000 300 7.5250 0.00000 301 7.5974 0.00000 302 7.6363 0.00000 303 7.6566 0.00000 304 7.7938 0.00000 305 7.8250 0.00000 306 7.8397 0.00000 307 7.8937 0.00000 308 7.9183 0.00000 309 7.9221 0.00000 310 7.9633 0.00000 311 8.0320 0.00000 312 8.0456 0.00000 313 8.0695 0.00000 314 8.1065 0.00000 315 8.1314 0.00000 316 8.1789 0.00000 317 8.2097 0.00000 318 8.2163 0.00000 319 8.2537 0.00000 320 8.2617 0.00000 321 8.3745 0.00000 322 8.3860 0.00000 323 8.4088 0.00000 324 8.4341 0.00000 325 8.4788 0.00000 326 8.4825 0.00000 327 8.5121 0.00000 328 8.5309 0.00000 329 8.5574 0.00000 330 8.5761 0.00000 331 8.6414 0.00000 332 8.6426 0.00000 333 8.6703 0.00000 334 8.7206 0.00000 335 8.7761 0.00000 336 8.7981 0.00000 337 8.8136 0.00000 338 8.8183 0.00000 339 8.8600 0.00000 340 8.9231 0.00000 341 8.9350 0.00000 342 9.0003 0.00000 343 9.0526 0.00000 344 9.0557 0.00000 345 9.1067 0.00000 346 9.1144 0.00000 347 9.1561 0.00000 348 9.1569 0.00000 349 9.1748 0.00000 350 9.1875 0.00000 351 9.2000 0.00000 352 9.2864 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9665 2.00000 2 -27.9665 2.00000 3 -27.6508 2.00000 4 -27.6507 2.00000 5 -27.5481 2.00000 6 -27.5481 2.00000 7 -27.5418 2.00000 8 -27.5417 2.00000 9 -23.4628 2.00000 10 -23.4565 2.00000 11 -23.3989 2.00000 12 -23.3922 2.00000 13 -23.1351 2.00000 14 -23.1274 2.00000 15 -23.0725 2.00000 16 -23.0699 2.00000 17 -19.9915 2.00000 18 -19.9568 2.00000 19 -19.9207 2.00000 20 -19.8751 2.00000 21 -19.7559 2.00000 22 -19.7557 2.00000 23 -19.7302 2.00000 24 -19.7251 2.00000 25 -19.6730 2.00000 26 -19.6654 2.00000 27 -19.6305 2.00000 28 -19.6302 2.00000 29 -19.5712 2.00000 30 -19.5659 2.00000 31 -19.5433 2.00000 32 -19.5335 2.00000 33 -19.5284 2.00000 34 -19.5121 2.00000 35 -19.4820 2.00000 36 -19.4775 2.00000 37 -19.2948 2.00000 38 -19.2751 2.00000 39 -19.2351 2.00000 40 -19.2170 2.00000 41 -19.2136 2.00000 42 -19.2031 2.00000 43 -19.1933 2.00000 44 -19.1808 2.00000 45 -19.1736 2.00000 46 -19.1680 2.00000 47 -19.1073 2.00000 48 -19.0961 2.00000 49 -19.0853 2.00000 50 -19.0664 2.00000 51 -18.9717 2.00000 52 -18.9406 2.00000 53 -18.9352 2.00000 54 -18.9323 2.00000 55 -18.8892 2.00000 56 -18.8758 2.00000 57 -18.8716 2.00000 58 -18.8714 2.00000 59 -18.8339 2.00000 60 -18.8125 2.00000 61 -18.7780 2.00000 62 -18.7531 2.00000 63 -13.4229 2.00000 64 -13.4217 2.00000 65 -12.8473 2.00000 66 -12.8423 2.00000 67 -12.7844 2.00000 68 -12.7815 2.00000 69 -12.7064 2.00000 70 -12.7016 2.00000 71 -11.4816 2.00000 72 -11.4813 2.00000 73 -11.4741 2.00000 74 -11.4705 2.00000 75 -11.4450 2.00000 76 -11.4448 2.00000 77 -11.1872 2.00000 78 -11.1830 2.00000 79 -11.1629 2.00000 80 -11.1589 2.00000 81 -11.1554 2.00000 82 -11.1518 2.00000 83 -11.1324 2.00000 84 -11.1240 2.00000 85 -11.0987 2.00000 86 -11.0956 2.00000 87 -11.0685 2.00000 88 -11.0632 2.00000 89 -11.0453 2.00000 90 -11.0408 2.00000 91 -11.0406 2.00000 92 -11.0387 2.00000 93 -11.0284 2.00000 94 -11.0252 2.00000 95 -9.4387 2.00000 96 -9.2425 2.00000 97 -9.2288 2.00000 98 -9.0892 2.00000 99 -9.0583 2.00000 100 -8.9143 2.00000 101 -8.9035 2.00000 102 -8.7252 2.00000 103 -8.0188 2.00000 104 -7.9479 2.00000 105 -7.9121 2.00000 106 -7.7226 2.00000 107 -7.6913 2.00000 108 -7.6811 2.00000 109 -7.6242 2.00000 110 -7.5996 2.00000 111 -7.5773 2.00000 112 -7.4948 2.00000 113 -7.4909 2.00000 114 -7.4368 2.00000 115 -7.4291 2.00000 116 -7.3930 2.00000 117 -7.3803 2.00000 118 -7.3118 2.00000 119 -7.3000 2.00000 120 -7.2802 2.00000 121 -7.2767 2.00000 122 -7.2120 2.00000 123 -7.1821 2.00000 124 -7.1061 2.00000 125 -7.0490 2.00000 126 -6.9284 2.00000 127 -6.8923 2.00000 128 -6.8826 2.00000 129 -6.7775 2.00000 130 -6.7696 2.00000 131 -6.6863 2.00000 132 -6.6376 2.00000 133 -6.6193 2.00000 134 -6.6192 2.00000 135 -6.5250 2.00000 136 -6.5048 2.00000 137 -6.3595 2.00000 138 -6.3095 2.00000 139 -6.3082 2.00000 140 -6.3015 2.00000 141 -6.2701 2.00000 142 -6.1790 2.00000 143 -6.1418 2.00000 144 -6.1300 2.00000 145 -5.9654 2.00000 146 -5.9202 2.00000 147 -5.7400 2.00000 148 -5.7324 2.00000 149 -5.3348 2.00000 150 -5.2252 2.00000 151 -5.1792 2.00000 152 -5.1261 2.00000 153 -4.9451 2.00000 154 -4.9145 2.00000 155 -4.8405 2.00000 156 -4.7979 2.00000 157 -4.7886 2.00000 158 -4.6551 2.00000 159 -4.6029 2.00000 160 -4.5625 2.00000 161 -4.5570 2.00000 162 -4.5481 2.00000 163 -4.4639 2.00000 164 -4.4009 2.00000 165 -4.3137 2.00000 166 -4.3008 2.00000 167 -4.2265 2.00000 168 -4.2038 2.00000 169 -3.8148 2.00000 170 -3.8020 2.00000 171 -3.7755 2.00000 172 -3.6310 2.00000 173 -3.6189 2.00000 174 -3.5678 2.00000 175 -3.4850 2.00000 176 -3.4353 2.00000 177 -3.3857 2.00000 178 -3.3825 2.00000 179 -3.3487 2.00000 180 -3.3427 2.00000 181 -3.3226 2.00000 182 -3.2727 2.00000 183 -3.2356 2.00000 184 -3.2163 2.00000 185 -3.1784 2.00000 186 -3.1702 2.00000 187 -3.1642 2.00000 188 -3.1303 2.00000 189 -3.1105 2.00000 190 -3.0981 2.00000 191 -3.0877 2.00000 192 -3.0444 2.00000 193 -3.0442 2.00000 194 -2.9812 2.00000 195 -2.9602 2.00000 196 -2.9483 2.00000 197 -2.8846 2.00000 198 -2.8341 2.00000 199 -2.8046 2.00000 200 -2.7737 2.00000 201 -2.7352 2.00000 202 -2.7211 2.00000 203 -2.6397 2.00000 204 -2.6346 2.00000 205 -2.6196 2.00000 206 -2.5720 2.00000 207 -2.5413 2.00000 208 -2.5305 2.00000 209 -2.4372 2.00000 210 -2.3557 2.00000 211 -2.3053 2.00000 212 -2.2933 2.00000 213 -2.2667 2.00000 214 -2.2456 2.00000 215 -2.1944 2.00000 216 -2.1675 2.00000 217 -2.1664 2.00000 218 -2.0477 2.00000 219 -2.0070 2.00000 220 -1.9976 2.00000 221 -1.9685 2.00000 222 -1.9632 2.00000 223 -1.8990 2.00000 224 -1.7912 2.00000 225 -1.7851 2.00000 226 -1.7663 2.00000 227 -1.7581 2.00000 228 -1.7368 2.00000 229 -1.5522 2.00000 230 -1.5408 2.00000 231 -1.5313 2.00000 232 -1.5208 2.00000 233 -1.4747 2.00000 234 -1.4740 2.00000 235 -1.4257 2.00000 236 -1.3944 2.00000 237 -1.3309 2.00000 238 -1.2996 2.00000 239 -1.2519 2.00000 240 -1.2437 2.00000 241 -1.2149 2.00000 242 -1.2071 2.00000 243 -1.1727 2.00000 244 -1.1611 2.00000 245 -1.1390 2.00000 246 -1.1275 2.00000 247 -1.0695 2.00000 248 -1.0594 2.00000 249 -1.0387 2.00000 250 -1.0066 2.00000 251 -0.9985 2.00000 252 -0.9978 2.00000 253 -0.9467 2.00000 254 -0.9460 2.00000 255 -0.9243 2.00000 256 -0.9156 2.00000 257 -0.9156 2.00000 258 -0.9106 2.00000 259 -0.8842 2.00000 260 -0.8571 2.00000 261 -0.8568 2.00000 262 -0.8554 2.00000 263 -0.8522 2.00000 264 -0.8228 2.00000 265 -0.8072 2.00000 266 -0.7841 2.00000 267 -0.7515 2.00000 268 -0.7487 2.00000 269 -0.7250 2.00000 270 -0.7156 2.00000 271 -0.7041 2.00000 272 -0.6650 2.00000 273 -0.6507 2.00000 274 -0.6476 2.00000 275 -0.6275 2.00000 276 -0.5959 2.00000 277 -0.5536 2.00000 278 -0.4912 2.00000 279 -0.3558 2.00000 280 -0.3522 2.00000 281 5.5023 0.00000 282 5.7127 0.00000 283 5.9552 0.00000 284 6.0039 0.00000 285 6.0643 0.00000 286 6.2177 0.00000 287 6.3749 0.00000 288 6.7106 0.00000 289 6.9998 0.00000 290 7.0185 0.00000 291 7.1734 0.00000 292 7.2212 0.00000 293 7.2487 0.00000 294 7.3054 0.00000 295 7.3359 0.00000 296 7.3842 0.00000 297 7.4051 0.00000 298 7.4109 0.00000 299 7.4590 0.00000 300 7.5787 0.00000 301 7.6167 0.00000 302 7.6636 0.00000 303 7.7708 0.00000 304 7.7716 0.00000 305 7.7892 0.00000 306 7.8480 0.00000 307 7.8886 0.00000 308 7.8891 0.00000 309 7.9177 0.00000 310 7.9949 0.00000 311 8.0108 0.00000 312 8.0654 0.00000 313 8.0787 0.00000 314 8.1270 0.00000 315 8.1416 0.00000 316 8.1517 0.00000 317 8.1640 0.00000 318 8.2281 0.00000 319 8.2459 0.00000 320 8.2763 0.00000 321 8.3054 0.00000 322 8.3424 0.00000 323 8.3858 0.00000 324 8.4023 0.00000 325 8.4159 0.00000 326 8.4440 0.00000 327 8.4789 0.00000 328 8.5585 0.00000 329 8.5748 0.00000 330 8.5972 0.00000 331 8.6165 0.00000 332 8.6620 0.00000 333 8.7125 0.00000 334 8.7649 0.00000 335 8.7863 0.00000 336 8.7997 0.00000 337 8.8033 0.00000 338 8.8612 0.00000 339 8.8760 0.00000 340 8.8967 0.00000 341 8.9117 0.00000 342 8.9234 0.00000 343 8.9276 0.00000 344 9.0636 0.00000 345 9.0666 0.00000 346 9.1215 0.00000 347 9.1786 0.00000 348 9.2194 0.00000 349 9.2421 0.00000 350 9.2590 0.00000 351 9.2597 0.00000 352 9.2736 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.156 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.156 -2.164 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.720 0.000 -0.000 -16.475 0.000 -0.000 -0.001 -0.001 0.000 -16.723 0.001 0.000 -16.478 0.001 -0.001 -0.001 -0.000 0.001 -16.722 -0.000 0.001 -16.477 0.000 0.000 -16.475 0.000 -0.000 -16.226 0.000 -0.000 -0.001 -0.001 0.000 -16.478 0.001 0.000 -16.228 0.001 -0.001 -0.001 -0.000 0.001 -16.477 -0.000 0.001 -16.227 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.001 -0.006 0.225 0.000 0.085 0.014 0.000 -0.074 0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.420 0.000 0.000 -1.390 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.018 0.085 0.000 3.227 0.002 0.000 -1.236 0.008 0.000 0.000 0.033 -0.013 -0.004 -0.026 0.014 0.000 0.002 3.341 0.000 0.008 -1.331 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.390 0.000 0.000 1.372 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.074 0.000 -1.236 0.008 0.000 1.254 -0.017 0.000 0.000 -0.027 0.014 0.004 0.026 0.000 0.000 0.008 -1.331 0.000 -0.017 1.333 0.000 0.000 0.014 0.008 0.013 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.000 0.000 -0.004 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2999035 Edisp (eV): -12.73237 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.24510 1161.24510 1161.24510 Ewald -5434.70364 -8344.49860 -7279.84618 0.00000 0.00000 399.09706 Hartree 5825.71094 3862.28540 4338.13005 -0.00000 -0.00001 266.82488 E(xc) -2509.78368 -2514.27830 -2510.88653 0.00015 0.00003 1.26099 Local -8683.27203 -4017.98112 -5351.11516 0.00177 0.00002 -643.08828 n-local -688.30850 -696.85235 -688.34037 -0.01439 -0.00011 -1.94751 augment 157.33336 170.46713 155.98903 -0.00135 -0.00017 -0.60789 Kinetic 10185.63757 10394.60092 10188.36632 0.06286 0.00122 -22.01769 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.84094 -14.94560 -13.62124 -0.00000 0.00000 0.35724 ------------------------------------------------------------------------------------- Total 0.01817 0.04259 -0.07897 0.00000 0.00000 -0.12119 in kB 0.01958 0.04589 -0.08509 0.00000 0.00000 -0.13057 external pressure = -0.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.97 direct lattice vectors reciprocal lattice vectors 19.736191024 0.000000000 -0.105328680 0.050693092 -0.062546408 0.004638336 9.868095512 7.994064145 -0.052664340 0.000000000 0.125092817 0.000000000 -0.862771612 0.000000000 9.429364124 0.000566256 0.000000000 0.106103501 length of vectors 19.736472082 12.699887563 9.468752961 0.080643394 0.125092817 0.106105012 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.756E-05 0.484E+02 0.127E+03 0.212E-11 -.489E+02 0.583E+00 -.271E-19 0.499E+00 -.165E-02 -.183E-06 0.490E-03 0.127E+03 -.756E-05 -.484E+02 -.127E+03 0.461E-12 0.489E+02 -.583E+00 0.271E-19 -.499E+00 0.165E-02 0.183E-06 -.490E-03 -.133E+03 0.248E-05 0.596E+02 0.132E+03 0.249E-10 -.597E+02 0.604E+00 0.847E-21 0.138E+00 -.289E-02 -.343E-07 0.170E-02 0.133E+03 -.248E-05 -.596E+02 -.132E+03 -.263E-10 0.597E+02 -.604E+00 -.847E-21 -.138E+00 0.289E-02 0.343E-07 -.170E-02 -.347E+02 -.783E+02 -.638E+02 0.342E+02 0.777E+02 0.644E+02 0.485E+00 0.574E+00 -.454E+00 -.493E-03 -.205E-03 -.266E-02 0.347E+02 -.783E+02 0.638E+02 -.342E+02 0.777E+02 -.644E+02 -.485E+00 0.574E+00 0.454E+00 0.493E-03 -.205E-03 0.266E-02 0.347E+02 0.783E+02 0.638E+02 -.342E+02 -.777E+02 -.644E+02 -.485E+00 -.574E+00 0.454E+00 0.493E-03 0.205E-03 0.266E-02 -.347E+02 0.783E+02 -.638E+02 0.342E+02 -.777E+02 0.644E+02 0.485E+00 -.574E+00 -.454E+00 -.493E-03 0.205E-03 -.266E-02 -.712E-12 -.220E-13 -.218E-11 -.469E-12 0.177E-12 0.416E-12 -.229E-28 0.000E+00 -.126E-28 0.114E-11 0.133E-11 0.421E-12 0.709E-13 0.505E-13 -.270E-14 0.165E-12 -.533E-12 -.149E-11 0.252E-28 0.000E+00 0.252E-28 -.617E-12 -.107E-11 -.859E-12 -.689E-13 -.819E-14 -.210E-13 0.190E-11 -.388E-11 -.509E-11 -.450E-28 0.000E+00 -.631E-29 0.488E-12 0.568E-12 -.212E-12 -.507E-12 -.386E-12 0.185E-11 -.380E-12 0.319E-12 0.472E-12 0.631E-28 0.000E+00 0.000E+00 -.112E-11 -.125E-11 -.371E-14 -.152E+01 0.132E+01 0.234E+01 0.146E+01 -.119E+01 -.271E+01 0.602E-01 -.999E-01 0.343E+00 -.979E-04 -.468E-03 0.884E-03 0.152E+01 0.132E+01 -.234E+01 -.146E+01 -.119E+01 0.271E+01 -.602E-01 -.999E-01 -.343E+00 0.979E-04 -.468E-03 -.884E-03 0.152E+01 -.132E+01 -.234E+01 -.146E+01 0.119E+01 0.271E+01 -.602E-01 0.999E-01 -.343E+00 0.979E-04 0.468E-03 -.884E-03 -.152E+01 -.132E+01 0.234E+01 0.146E+01 0.119E+01 -.271E+01 0.602E-01 0.999E-01 0.343E+00 -.979E-04 0.468E-03 0.884E-03 -.534E+02 -.722E+00 -.324E+01 0.525E+02 -.100E+01 0.399E+01 0.985E+00 0.174E+01 -.766E+00 -.205E-02 -.124E-02 0.830E-04 0.534E+02 -.722E+00 0.324E+01 -.525E+02 -.100E+01 -.399E+01 -.985E+00 0.174E+01 0.766E+00 0.205E-02 -.124E-02 -.833E-04 0.534E+02 0.722E+00 0.324E+01 -.525E+02 0.100E+01 -.399E+01 -.985E+00 -.174E+01 0.766E+00 0.205E-02 0.124E-02 -.830E-04 -.534E+02 0.722E+00 -.324E+01 0.525E+02 0.100E+01 0.399E+01 0.985E+00 -.174E+01 -.766E+00 -.205E-02 0.124E-02 0.833E-04 0.493E+02 0.211E+01 0.108E+02 -.517E+02 -.856E+00 -.107E+02 0.241E+01 -.126E+01 -.793E-01 0.229E-02 -.116E-02 -.330E-03 -.493E+02 0.211E+01 -.108E+02 0.517E+02 -.856E+00 0.107E+02 -.241E+01 -.126E+01 0.793E-01 -.229E-02 -.116E-02 0.330E-03 -.493E+02 -.211E+01 -.108E+02 0.517E+02 0.856E+00 0.107E+02 -.241E+01 0.126E+01 0.793E-01 -.229E-02 0.116E-02 0.330E-03 0.493E+02 -.211E+01 0.108E+02 -.517E+02 0.856E+00 -.107E+02 0.241E+01 0.126E+01 -.793E-01 0.229E-02 0.116E-02 -.330E-03 0.112E+02 -.402E-05 -.546E+02 -.116E+02 0.119E-10 0.549E+02 0.397E+00 0.000E+00 -.209E+00 -.267E-02 0.564E-07 0.177E-02 -.112E+02 0.402E-05 0.546E+02 0.116E+02 -.112E-10 -.549E+02 -.397E+00 0.000E+00 0.209E+00 0.267E-02 -.564E-07 -.177E-02 0.335E+02 0.169E-05 0.734E+02 -.341E+02 0.444E-11 -.739E+02 0.634E+00 -.542E-19 0.545E+00 -.253E-02 -.258E-07 0.109E-02 -.335E+02 -.169E-05 -.734E+02 0.341E+02 -.801E-11 0.739E+02 -.634E+00 0.542E-19 -.545E+00 0.253E-02 0.258E-07 -.109E-02 0.193E+02 -.793E+02 0.292E+02 -.196E+02 0.795E+02 -.296E+02 0.331E+00 -.105E+00 0.297E+00 -.211E-02 0.140E-02 0.165E-03 -.193E+02 -.793E+02 -.292E+02 0.196E+02 0.795E+02 0.296E+02 -.331E+00 -.105E+00 -.297E+00 0.211E-02 0.140E-02 -.165E-03 -.193E+02 0.793E+02 -.292E+02 0.196E+02 -.795E+02 0.296E+02 -.331E+00 0.105E+00 -.297E+00 0.211E-02 -.140E-02 -.165E-03 0.193E+02 0.793E+02 0.292E+02 -.196E+02 -.795E+02 -.296E+02 0.331E+00 0.105E+00 0.297E+00 -.211E-02 -.140E-02 0.165E-03 0.251E+02 -.218E+03 0.967E+02 -.352E+02 0.253E+03 -.116E+03 0.102E+02 -.356E+02 0.196E+02 -.112E-02 -.125E-02 -.165E-02 -.251E+02 -.218E+03 -.967E+02 0.352E+02 0.253E+03 0.116E+03 -.102E+02 -.356E+02 -.196E+02 0.112E-02 -.125E-02 0.165E-02 -.251E+02 0.218E+03 -.967E+02 0.352E+02 -.253E+03 0.116E+03 -.102E+02 0.356E+02 -.196E+02 0.112E-02 0.125E-02 0.165E-02 0.251E+02 0.218E+03 0.967E+02 -.352E+02 -.253E+03 -.116E+03 0.102E+02 0.356E+02 0.196E+02 -.112E-02 0.125E-02 -.165E-02 0.811E+01 0.226E+03 0.112E+03 -.165E+02 -.262E+03 -.134E+03 0.844E+01 0.362E+02 0.219E+02 -.119E-02 -.194E-02 0.211E-02 -.811E+01 0.226E+03 -.112E+03 0.165E+02 -.262E+03 0.134E+03 -.844E+01 0.362E+02 -.219E+02 0.119E-02 -.194E-02 -.211E-02 -.811E+01 -.226E+03 -.112E+03 0.165E+02 0.262E+03 0.134E+03 -.844E+01 -.362E+02 -.219E+02 0.119E-02 0.194E-02 -.211E-02 0.811E+01 -.226E+03 0.112E+03 -.165E+02 0.262E+03 -.134E+03 0.844E+01 -.362E+02 0.219E+02 -.119E-02 0.194E-02 0.211E-02 0.360E+02 0.423E+01 -.233E+03 -.503E+02 -.520E+01 0.274E+03 0.144E+02 0.969E+00 -.415E+02 -.347E-03 -.186E-02 0.311E-03 -.360E+02 0.423E+01 0.233E+03 0.503E+02 -.520E+01 -.274E+03 -.144E+02 0.969E+00 0.415E+02 0.347E-03 -.186E-02 -.312E-03 -.360E+02 -.423E+01 0.233E+03 0.503E+02 0.520E+01 -.274E+03 -.144E+02 -.969E+00 0.415E+02 0.347E-03 0.186E-02 -.311E-03 0.360E+02 -.423E+01 -.233E+03 -.503E+02 0.520E+01 0.274E+03 0.144E+02 -.969E+00 -.415E+02 -.347E-03 0.186E-02 0.312E-03 -.106E+02 -.201E+03 0.106E+03 0.219E+01 0.235E+03 -.123E+03 0.848E+01 -.340E+02 0.176E+02 -.365E-03 -.153E-02 0.108E-02 0.106E+02 -.201E+03 -.106E+03 -.219E+01 0.235E+03 0.123E+03 -.848E+01 -.340E+02 -.176E+02 0.365E-03 -.153E-02 -.108E-02 0.106E+02 0.201E+03 -.106E+03 -.219E+01 -.235E+03 0.123E+03 -.848E+01 0.340E+02 -.176E+02 0.365E-03 0.153E-02 -.108E-02 -.106E+02 0.201E+03 0.106E+03 0.219E+01 -.235E+03 -.123E+03 0.848E+01 0.340E+02 0.176E+02 -.365E-03 0.153E-02 0.108E-02 0.139E+02 0.196E+03 0.107E+03 -.248E+02 -.228E+03 -.125E+03 0.109E+02 0.323E+02 0.174E+02 -.174E-02 0.634E-03 0.157E-02 -.139E+02 0.196E+03 -.107E+03 0.248E+02 -.228E+03 0.125E+03 -.109E+02 0.323E+02 -.174E+02 0.174E-02 0.634E-03 -.157E-02 -.139E+02 -.196E+03 -.107E+03 0.248E+02 0.228E+03 0.125E+03 -.109E+02 -.323E+02 -.174E+02 0.174E-02 -.634E-03 -.157E-02 0.139E+02 -.196E+03 0.107E+03 -.248E+02 0.228E+03 -.125E+03 0.109E+02 -.323E+02 0.174E+02 -.174E-02 -.634E-03 0.157E-02 0.285E+02 -.231E+01 -.220E+03 -.411E+02 0.316E+01 0.259E+03 0.127E+02 -.819E+00 -.390E+02 -.337E-02 -.187E-02 0.355E-02 -.285E+02 -.231E+01 0.220E+03 0.411E+02 0.316E+01 -.259E+03 -.127E+02 -.819E+00 0.390E+02 0.337E-02 -.187E-02 -.355E-02 -.285E+02 0.231E+01 0.220E+03 0.411E+02 -.316E+01 -.259E+03 -.127E+02 0.819E+00 0.390E+02 0.337E-02 0.187E-02 -.355E-02 0.285E+02 0.231E+01 -.220E+03 -.411E+02 -.316E+01 0.259E+03 0.127E+02 0.819E+00 -.390E+02 -.337E-02 0.187E-02 0.355E-02 -.246E+03 -.500E+02 -.111E+02 0.286E+03 0.567E+02 0.150E+02 -.404E+02 -.661E+01 -.389E+01 -.483E-02 -.430E-03 0.116E-02 0.246E+03 -.500E+02 0.111E+02 -.286E+03 0.567E+02 -.150E+02 0.404E+02 -.661E+01 0.389E+01 0.483E-02 -.430E-03 -.116E-02 0.246E+03 0.500E+02 0.111E+02 -.286E+03 -.567E+02 -.150E+02 0.404E+02 0.661E+01 0.389E+01 0.483E-02 0.430E-03 -.116E-02 -.246E+03 0.500E+02 -.111E+02 0.286E+03 -.567E+02 0.150E+02 -.404E+02 0.661E+01 -.389E+01 -.483E-02 0.430E-03 0.116E-02 -.272E+03 0.191E+02 -.117E+01 0.320E+03 -.207E+02 0.197E+01 -.471E+02 0.161E+01 -.830E+00 0.110E-02 -.146E-02 0.523E-03 0.272E+03 0.191E+02 0.117E+01 -.320E+03 -.207E+02 -.197E+01 0.471E+02 0.161E+01 0.830E+00 -.110E-02 -.146E-02 -.523E-03 0.272E+03 -.191E+02 0.117E+01 -.320E+03 0.207E+02 -.197E+01 0.471E+02 -.161E+01 0.830E+00 -.110E-02 0.146E-02 -.523E-03 -.272E+03 -.191E+02 -.117E+01 0.320E+03 0.207E+02 0.197E+01 -.471E+02 -.161E+01 -.830E+00 0.110E-02 0.146E-02 0.523E-03 -.740E+01 -.280E-05 -.117E+03 -.711E+01 0.593E-11 0.845E+02 0.145E+02 0.000E+00 0.325E+02 -.843E-03 0.696E-07 0.150E-02 0.740E+01 0.280E-05 0.117E+03 0.711E+01 -.105E-10 -.845E+02 -.145E+02 0.000E+00 -.325E+02 0.843E-03 -.696E-07 -.150E-02 -.137E+01 0.623E-05 -.105E+03 -.209E+01 -.553E-12 0.715E+02 0.346E+01 0.000E+00 0.331E+02 -.226E-02 0.901E-07 -.418E-02 0.137E+01 -.623E-05 0.105E+03 0.209E+01 0.120E-11 -.715E+02 -.346E+01 0.000E+00 -.331E+02 0.226E-02 -.901E-07 0.418E-02 0.221E+02 0.530E+02 0.293E+00 -.281E+02 -.204E+02 -.946E+01 0.607E+01 -.326E+02 0.920E+01 0.132E-02 -.289E-03 0.662E-03 -.221E+02 0.530E+02 -.293E+00 0.281E+02 -.204E+02 0.946E+01 -.607E+01 -.326E+02 -.920E+01 -.132E-02 -.290E-03 -.662E-03 -.221E+02 -.530E+02 -.293E+00 0.281E+02 0.204E+02 0.946E+01 -.607E+01 0.326E+02 -.920E+01 -.132E-02 0.289E-03 -.662E-03 0.221E+02 -.530E+02 0.293E+00 -.281E+02 0.204E+02 -.946E+01 0.607E+01 0.326E+02 0.920E+01 0.132E-02 0.290E-03 0.662E-03 0.200E+02 -.109E+03 0.143E+03 -.566E+02 0.103E+03 -.159E+03 0.367E+02 0.573E+01 0.161E+02 0.171E-02 -.471E-03 0.212E-02 -.200E+02 -.109E+03 -.143E+03 0.566E+02 0.103E+03 0.159E+03 -.367E+02 0.573E+01 -.161E+02 -.171E-02 -.472E-03 -.212E-02 -.200E+02 0.109E+03 -.143E+03 0.566E+02 -.103E+03 0.159E+03 -.367E+02 -.573E+01 -.161E+02 -.171E-02 0.471E-03 -.212E-02 0.200E+02 0.109E+03 0.143E+03 -.566E+02 -.103E+03 -.159E+03 0.367E+02 -.573E+01 0.161E+02 0.171E-02 0.472E-03 0.212E-02 0.245E+02 0.111E+03 0.933E+02 -.617E+02 -.100E+03 -.935E+02 0.372E+02 -.111E+02 0.230E+00 -.139E-02 0.153E-02 -.734E-02 -.245E+02 0.111E+03 -.933E+02 0.617E+02 -.100E+03 0.935E+02 -.372E+02 -.111E+02 -.230E+00 0.139E-02 0.153E-02 0.734E-02 -.245E+02 -.111E+03 -.933E+02 0.617E+02 0.100E+03 0.935E+02 -.372E+02 0.111E+02 -.230E+00 0.139E-02 -.153E-02 0.734E-02 0.245E+02 -.111E+03 0.933E+02 -.617E+02 0.100E+03 -.935E+02 0.372E+02 0.111E+02 0.230E+00 -.139E-02 -.153E-02 -.734E-02 -.187E+02 0.341E+02 -.291E+02 0.399E+02 -.121E+02 0.420E+02 -.212E+02 -.220E+02 -.129E+02 -.226E-02 -.207E-02 0.242E-02 0.187E+02 0.341E+02 0.291E+02 -.399E+02 -.121E+02 -.420E+02 0.212E+02 -.220E+02 0.129E+02 0.226E-02 -.207E-02 -.242E-02 0.187E+02 -.341E+02 0.291E+02 -.399E+02 0.121E+02 -.420E+02 0.212E+02 0.220E+02 0.129E+02 0.226E-02 0.207E-02 -.242E-02 -.187E+02 -.341E+02 -.291E+02 0.399E+02 0.121E+02 0.420E+02 -.212E+02 0.220E+02 -.129E+02 -.226E-02 0.207E-02 0.242E-02 0.358E+02 -.558E-05 -.484E+02 -.641E+02 -.507E-11 0.257E+02 0.283E+02 -.271E-19 0.227E+02 0.244E-02 0.602E-07 -.381E-02 -.358E+02 0.558E-05 0.484E+02 0.641E+02 0.680E-11 -.257E+02 -.283E+02 0.271E-19 -.227E+02 -.244E-02 -.602E-07 0.381E-02 -.726E+02 -.829E-05 -.354E+02 0.806E+02 0.125E-11 0.368E+02 -.788E+01 -.212E-21 -.136E+01 -.347E-03 0.192E-07 0.206E-03 0.726E+02 0.829E-05 0.354E+02 -.806E+02 -.213E-11 -.368E+02 0.788E+01 0.212E-21 0.136E+01 0.347E-03 -.192E-07 -.206E-03 0.307E+02 -.516E-06 -.924E+02 -.346E+02 0.133E-11 0.100E+03 0.390E+01 -.339E-20 -.751E+01 -.153E-03 -.605E-08 0.489E-03 -.307E+02 0.516E-06 0.924E+02 0.346E+02 -.211E-11 -.100E+03 -.390E+01 0.339E-20 0.751E+01 0.153E-03 0.605E-08 -.489E-03 -.527E+02 0.388E-06 -.394E+02 0.594E+02 -.370E-12 0.423E+02 -.671E+01 -.424E-21 -.297E+01 -.543E-03 0.495E-08 -.630E-03 0.527E+02 -.388E-06 0.394E+02 -.594E+02 0.564E-12 -.423E+02 0.671E+01 0.424E-21 0.297E+01 0.543E-03 -.495E-08 0.630E-03 0.494E+02 0.271E-05 -.874E+02 -.547E+02 -.206E-12 0.940E+02 0.532E+01 0.000E+00 -.654E+01 0.129E-04 0.217E-07 -.640E-03 -.494E+02 -.271E-05 0.874E+02 0.547E+02 0.257E-12 -.940E+02 -.532E+01 0.000E+00 0.654E+01 -.129E-04 -.217E-07 0.640E-03 -.362E+02 0.277E+02 -.480E+02 0.406E+02 -.296E+02 0.531E+02 -.439E+01 0.195E+01 -.512E+01 -.130E-03 -.442E-04 -.331E-03 0.362E+02 0.277E+02 0.480E+02 -.406E+02 -.296E+02 -.531E+02 0.439E+01 0.195E+01 0.512E+01 0.130E-03 -.442E-04 0.331E-03 0.362E+02 -.277E+02 0.480E+02 -.406E+02 0.296E+02 -.531E+02 0.439E+01 -.195E+01 0.512E+01 0.130E-03 0.442E-04 0.331E-03 -.362E+02 -.277E+02 -.480E+02 0.406E+02 0.296E+02 0.531E+02 -.439E+01 -.195E+01 -.512E+01 -.130E-03 0.442E-04 -.331E-03 0.386E+02 0.660E+02 0.212E+02 -.426E+02 -.722E+02 -.232E+02 0.398E+01 0.615E+01 0.204E+01 -.506E-03 -.342E-03 -.182E-03 -.386E+02 0.660E+02 -.212E+02 0.426E+02 -.722E+02 0.232E+02 -.398E+01 0.615E+01 -.204E+01 0.506E-03 -.342E-03 0.182E-03 -.386E+02 -.660E+02 -.212E+02 0.426E+02 0.722E+02 0.232E+02 -.398E+01 -.615E+01 -.204E+01 0.506E-03 0.342E-03 0.182E-03 0.386E+02 -.660E+02 0.212E+02 -.426E+02 0.722E+02 -.232E+02 0.398E+01 -.615E+01 0.204E+01 -.506E-03 0.342E-03 -.182E-03 -.613E+02 -.173E+02 0.485E+02 0.682E+02 0.168E+02 -.525E+02 -.684E+01 0.590E+00 0.399E+01 -.393E-04 -.825E-04 0.170E-03 0.613E+02 -.173E+02 -.485E+02 -.682E+02 0.168E+02 0.525E+02 0.684E+01 0.590E+00 -.399E+01 0.394E-04 -.825E-04 -.170E-03 0.613E+02 0.173E+02 -.485E+02 -.682E+02 -.168E+02 0.525E+02 0.684E+01 -.590E+00 -.399E+01 0.393E-04 0.825E-04 -.170E-03 -.613E+02 0.173E+02 0.485E+02 0.682E+02 -.168E+02 -.525E+02 -.684E+01 -.590E+00 0.399E+01 -.394E-04 0.825E-04 0.170E-03 -.236E+02 -.460E+02 -.242E+02 0.253E+02 0.495E+02 0.309E+02 -.176E+01 -.357E+01 -.677E+01 -.610E-04 0.719E-04 0.573E-03 0.236E+02 -.460E+02 0.242E+02 -.253E+02 0.495E+02 -.309E+02 0.176E+01 -.357E+01 0.677E+01 0.610E-04 0.719E-04 -.573E-03 0.236E+02 0.460E+02 0.242E+02 -.253E+02 -.495E+02 -.309E+02 0.176E+01 0.357E+01 0.677E+01 0.610E-04 -.719E-04 -.573E-03 -.236E+02 0.460E+02 -.242E+02 0.253E+02 -.495E+02 0.309E+02 -.176E+01 0.357E+01 -.677E+01 -.610E-04 -.719E-04 0.573E-03 -.492E+02 0.231E+02 0.644E+02 0.544E+02 -.227E+02 -.710E+02 -.517E+01 -.399E+00 0.657E+01 -.644E-03 -.729E-05 -.144E-03 0.492E+02 0.231E+02 -.644E+02 -.544E+02 -.227E+02 0.710E+02 0.517E+01 -.399E+00 -.657E+01 0.644E-03 -.728E-05 0.144E-03 0.492E+02 -.231E+02 -.644E+02 -.544E+02 0.227E+02 0.710E+02 0.517E+01 0.399E+00 -.657E+01 0.644E-03 0.729E-05 0.144E-03 -.492E+02 -.231E+02 0.644E+02 0.544E+02 0.227E+02 -.710E+02 -.517E+01 0.399E+00 0.657E+01 -.644E-03 0.728E-05 -.144E-03 -.350E+02 0.547E+02 -.235E+02 0.383E+02 -.592E+02 0.294E+02 -.325E+01 0.450E+01 -.590E+01 -.255E-03 -.671E-04 -.527E-03 0.350E+02 0.547E+02 0.235E+02 -.383E+02 -.592E+02 -.294E+02 0.325E+01 0.450E+01 0.590E+01 0.254E-03 -.671E-04 0.527E-03 0.350E+02 -.547E+02 0.235E+02 -.383E+02 0.592E+02 -.294E+02 0.325E+01 -.450E+01 0.590E+01 0.255E-03 0.671E-04 0.527E-03 -.350E+02 -.547E+02 -.235E+02 0.383E+02 0.592E+02 0.294E+02 -.325E+01 -.450E+01 -.590E+01 -.254E-03 0.671E-04 -.527E-03 -.273E+01 0.801E+02 -.278E+01 0.342E+01 -.877E+02 0.215E+01 -.720E+00 0.764E+01 0.627E+00 -.293E-03 -.227E-03 0.183E-03 0.273E+01 0.801E+02 0.278E+01 -.342E+01 -.877E+02 -.215E+01 0.720E+00 0.764E+01 -.627E+00 0.293E-03 -.227E-03 -.183E-03 0.273E+01 -.801E+02 0.278E+01 -.342E+01 0.877E+02 -.215E+01 0.720E+00 -.764E+01 -.627E+00 0.293E-03 0.227E-03 -.183E-03 -.273E+01 -.801E+02 -.278E+01 0.342E+01 0.877E+02 0.215E+01 -.720E+00 -.764E+01 0.627E+00 -.293E-03 0.227E-03 0.183E-03 0.453E+02 -.107E+02 0.209E+02 -.520E+02 0.124E+02 -.247E+02 0.672E+01 -.178E+01 0.377E+01 -.680E-03 -.120E-03 0.182E-03 -.453E+02 -.107E+02 -.209E+02 0.520E+02 0.124E+02 0.247E+02 -.672E+01 -.178E+01 -.377E+01 0.680E-03 -.120E-03 -.182E-03 -.453E+02 0.107E+02 -.209E+02 0.520E+02 -.124E+02 0.247E+02 -.672E+01 0.178E+01 -.377E+01 0.680E-03 0.120E-03 -.182E-03 0.453E+02 0.107E+02 0.209E+02 -.520E+02 -.124E+02 -.247E+02 0.672E+01 0.178E+01 0.377E+01 -.680E-03 0.120E-03 0.182E-03 -.589E+02 -.453E-05 0.160E+02 0.659E+02 -.977E-12 -.185E+02 -.703E+01 0.000E+00 0.244E+01 0.133E-03 0.483E-09 -.310E-03 0.589E+02 0.453E-05 -.160E+02 -.659E+02 0.142E-11 0.185E+02 0.703E+01 0.000E+00 -.244E+01 -.133E-03 -.483E-09 0.310E-03 0.132E+02 -.104E-05 -.789E+02 -.136E+02 -.114E-11 0.871E+02 0.395E+00 -.106E-21 -.810E+01 -.373E-04 -.160E-07 0.249E-03 -.132E+02 0.104E-05 0.789E+02 0.136E+02 0.133E-11 -.871E+02 -.395E+00 0.106E-21 0.810E+01 0.373E-04 0.160E-07 -.249E-03 ----------------------------------------------------------------------------------------------- -.196E-09 -.916E-10 0.242E-09 -.284E-13 0.189E-12 -.227E-12 -.266E-14 -.266E-14 0.249E-13 0.119E-10 -.807E-11 -.232E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38249 0.00000 3.90822 -0.003174 0.000000 -0.005245 5.49093 0.00000 5.41581 0.003174 0.000000 0.005245 2.97364 0.00000 8.72524 -0.005530 0.000000 0.009730 15.89978 0.00000 0.59879 0.005530 0.000000 -0.009730 22.85884 4.95669 7.82231 -0.001958 0.004707 -0.003719 15.75077 4.95669 1.39640 0.001958 0.004707 0.003719 5.88267 3.03737 1.44907 0.001958 -0.004707 0.003719 12.99075 3.03737 7.87497 -0.001958 -0.004707 -0.003719 9.43671 0.00000 4.66202 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50266 3.99703 4.68835 -0.000000 0.000000 0.000000 14.37076 3.99703 4.63569 -0.000000 0.000000 0.000000 19.55103 4.00221 2.21760 -0.003314 0.005660 -0.024722 19.05858 4.00221 7.00110 0.003314 0.005660 0.024722 9.19049 3.99185 7.05377 0.003314 -0.005660 0.024722 9.68293 3.99185 2.27027 -0.003314 -0.005660 -0.024722 21.19667 5.28012 4.75280 0.018143 0.001614 0.007417 17.41294 5.28012 4.46591 -0.018143 0.001614 -0.007417 7.54484 2.71394 4.51857 -0.018143 -0.001614 -0.007417 11.32858 2.71394 4.80547 0.018143 -0.001614 0.007417 16.94325 2.72822 9.22699 0.011010 -0.015166 0.004221 21.66636 2.72822 -0.00828 -0.011010 -0.015166 -0.004221 11.79827 5.26584 0.04438 -0.011010 0.015166 -0.004221 7.07515 5.26584 9.27965 0.011010 0.015166 0.004221 3.88295 0.00000 2.51311 -0.001878 0.000000 0.012694 14.99047 0.00000 6.81092 0.001878 0.000000 -0.012694 2.23681 0.00000 5.67294 -0.001042 0.000000 0.003495 16.63661 0.00000 3.65110 0.001042 0.000000 -0.003495 23.23973 6.19969 1.18176 0.004996 0.004322 0.000152 15.36988 6.19969 8.03695 -0.004996 0.004322 -0.000152 5.50178 1.79438 8.08961 -0.004996 -0.004322 -0.000152 13.37164 1.79438 1.23442 0.004996 -0.004322 0.000152 20.33419 3.85499 8.57236 0.006843 0.026664 -0.007402 18.27542 3.85499 0.64635 -0.006843 0.026664 0.007402 8.40732 4.13907 0.69901 -0.006843 -0.026664 0.007402 10.46610 4.13907 8.62503 0.006843 -0.026664 -0.007402 20.79091 4.15306 3.88165 -0.017572 0.011566 0.017511 17.81870 4.15306 5.33706 0.017572 0.011566 -0.017511 7.95060 3.84100 5.38972 0.017572 -0.011566 -0.017511 10.92282 3.84100 3.93431 -0.017572 -0.011566 0.017511 20.61655 5.11596 6.09867 -0.013485 0.006463 -0.026013 17.99307 5.11596 3.12004 0.013485 0.006463 0.026013 8.12497 2.87811 3.17270 0.013485 -0.006463 0.026013 10.74845 2.87811 6.15133 -0.013485 -0.006463 -0.026013 20.75209 6.57843 4.13782 -0.014864 -0.026314 0.009178 17.85752 6.57843 5.08089 0.014864 -0.026314 -0.009178 7.98942 1.41564 5.13355 0.014864 0.026314 -0.009178 10.88400 1.41564 4.19048 -0.014864 0.026314 0.009178 20.28370 1.44023 8.83413 -0.001605 -0.037169 -0.013890 18.32591 1.44023 0.38458 0.001605 -0.037169 0.013890 8.45781 6.55383 0.43724 0.001605 0.037169 0.013890 10.41560 6.55383 8.88679 -0.001605 0.037169 -0.013890 21.13202 2.91530 1.37262 0.000821 0.012799 0.030527 17.47759 2.91530 7.84609 -0.000821 0.012799 -0.030527 7.60950 5.07876 7.89875 -0.000821 -0.012799 -0.030527 11.26392 5.07876 1.42528 0.000821 -0.012799 0.030527 22.68249 5.35630 4.85624 0.017437 -0.003285 0.001748 15.92712 5.35630 4.36247 -0.017437 -0.003285 -0.001748 6.05903 2.63776 4.41514 -0.017437 0.003285 -0.001748 12.81439 2.63776 4.90890 0.017437 0.003285 0.001748 3.39990 2.67557 0.11181 -0.007666 0.015146 -0.002600 15.47352 2.67557 9.21222 0.007666 0.015146 0.002600 25.34162 5.31849 9.15956 0.007666 -0.015146 0.002600 13.26800 5.31849 0.05915 -0.007666 -0.015146 -0.002600 0.72100 0.00000 1.94959 -0.009031 0.000000 0.005774 18.15242 0.00000 7.37444 0.009031 0.000000 -0.005774 9.96731 0.00000 6.62029 -0.001598 0.000000 -0.005337 8.90611 0.00000 2.70375 0.001598 0.000000 0.005337 3.57713 2.75597 6.06877 0.009137 -0.021748 0.002610 15.29629 2.75597 3.25527 -0.009137 -0.021748 -0.002610 25.16439 5.23809 3.20260 -0.009137 0.021748 -0.002610 13.44522 5.23809 6.01610 0.009137 0.021748 0.002610 20.25254 5.81045 1.50715 -0.000817 -0.002237 -0.010886 18.35707 5.81045 7.71155 0.000817 -0.002237 0.010886 8.48897 2.18361 7.76422 0.000817 0.002237 0.010886 10.38445 2.18361 1.55982 -0.000817 0.002237 -0.010886 19.73932 2.24004 6.14971 -0.009524 0.000571 -0.007456 18.87029 2.24004 3.06900 0.009524 0.000571 0.007456 9.00219 5.75403 3.12166 0.009524 -0.000571 0.007456 9.87123 5.75403 6.20237 -0.009524 -0.000571 -0.007456 3.60057 2.98688 3.15687 -0.007395 -0.011198 0.001207 15.27285 2.98688 6.16716 0.007395 -0.011198 -0.001207 25.14095 5.00718 6.11450 0.007395 0.011198 -0.001207 13.46866 5.00718 3.10421 -0.007395 0.011198 0.001207 12.22058 0.00000 7.92860 -0.007413 0.000000 -0.022122 6.65284 0.00000 1.39543 0.007413 0.000000 0.022122 1.68752 0.00000 2.13221 0.011637 0.000000 0.001052 17.18590 0.00000 7.19182 -0.011637 0.000000 -0.001052 0.28384 0.00000 2.81743 -0.018038 0.000000 0.003894 18.58958 0.00000 6.50661 0.018038 0.000000 -0.003894 10.87546 0.00000 7.03779 0.008513 0.000000 -0.006423 7.99796 0.00000 2.28625 -0.008513 0.000000 0.006423 9.35747 0.00000 7.37678 0.018357 0.000000 0.006225 9.51595 0.00000 1.94726 -0.018357 0.000000 -0.006225 4.20268 2.45351 6.79716 0.010762 -0.008444 -0.007166 14.67074 2.45351 2.52687 -0.010762 -0.008444 0.007166 24.53883 5.54055 2.47421 -0.010762 0.008444 0.007166 14.07078 5.54055 6.74450 0.010762 0.008444 -0.007166 3.07170 1.94052 5.81243 0.004542 0.012652 0.012147 15.80172 1.94052 3.51161 -0.004542 0.012652 -0.012147 25.66982 6.05354 3.45894 -0.004542 -0.012652 -0.012147 12.93979 6.05354 5.75976 0.004542 -0.012652 0.012147 21.11399 5.73995 1.03151 0.017811 0.010142 0.007936 17.49562 5.73995 8.18720 -0.017811 0.010142 -0.007936 7.62752 2.25412 8.23986 -0.017811 -0.010142 -0.007936 11.24590 2.25412 1.08417 0.017811 -0.010142 0.007936 20.49521 6.25575 2.35580 -0.006836 0.010191 0.005296 18.11440 6.25575 6.86290 0.006836 0.010191 -0.005296 8.24630 1.73831 6.91557 0.006836 -0.010191 -0.005296 10.62712 1.73831 2.40847 -0.006836 -0.010191 0.005296 20.36180 2.27976 5.39937 -0.002290 -0.008721 -0.005832 18.24781 2.27976 3.81934 0.002290 -0.008721 0.005832 8.37971 5.71430 3.87200 0.002290 0.008721 0.005832 10.49371 5.71430 5.45203 -0.002290 0.008721 -0.005832 20.15707 1.69353 6.85293 0.014486 0.004489 -0.023506 18.45254 1.69353 2.36577 -0.014486 0.004489 0.023506 8.58445 6.30054 2.41844 -0.014486 -0.004489 0.023506 10.28897 6.30054 6.90560 0.014486 -0.004489 -0.023506 3.68545 2.00421 3.07032 -0.005062 0.009584 0.010244 15.18797 2.00421 6.25372 0.005062 0.009584 -0.010244 25.05607 5.98985 6.20105 0.005062 -0.009584 -0.010244 13.55354 5.98985 3.01766 -0.005062 -0.009584 0.010244 22.49450 3.19606 2.57814 0.006783 -0.003282 0.008449 16.11511 3.19606 6.64057 -0.006783 -0.003282 -0.008449 6.24701 4.79800 6.69324 -0.006783 0.003282 -0.008449 12.62641 4.79800 2.63080 0.006783 0.003282 0.008449 13.16815 0.00000 7.63058 0.001280 0.000000 -0.007397 5.70527 0.00000 1.69345 -0.001280 0.000000 0.007397 12.19954 0.00000 8.91015 0.000284 0.000000 -0.002878 6.67388 0.00000 0.41389 -0.000284 0.000000 0.002878 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1993469655 eV energy without entropy= -689.1993469655 energy(sigma->0) = -689.19934697 d Force = 0.1186062E-02[ 0.822E-03, 0.155E-02] d Energy = 0.1241121E-02-0.551E-04 d Force = 0.1807251E+01[ 0.181E+01, 0.181E+01] d Ewald = 0.5952372E+00 0.121E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5094539E-02 (-0.1222306E+00) number of electron 559.9999902 magnetization augmentation part 35.1151120 magnetization free energy = -0.676472073097E+03 energy without entropy= -0.676472073097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1984275E-02 (-0.2869140E-02) number of electron 559.9999902 magnetization augmentation part 35.1019501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0321 1.0321 free energy = -0.676474057372E+03 energy without entropy= -0.676474057372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2242750E-03 (-0.7439388E-04) number of electron 559.9999902 magnetization augmentation part 35.0986621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5655 1.0562 2.0749 free energy = -0.676473833097E+03 energy without entropy= -0.676473833097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3379165E-04 (-0.4620434E-04) number of electron 559.9999902 magnetization augmentation part 35.1008398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4382 2.3073 1.0037 1.0037 free energy = -0.676473799305E+03 energy without entropy= -0.676473799305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4603258E-05 (-0.7308441E-05) number of electron 559.9999902 magnetization augmentation part 35.1008398 magnetization free energy = -0.676473794702E+03 energy without entropy= -0.676473794702E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2451 2 -35.2451 3 -34.9091 4 -34.9091 5 -34.8084 6 -34.8084 7 -34.8084 8 -34.8084 9 -38.9016 10 -38.9651 11 -38.8396 12 -38.8396 13 -38.8366 14 -38.8366 15 -38.8366 16 -38.8366 17 -95.0171 18 -95.0171 19 -95.0171 20 -95.0171 21 -94.7036 22 -94.7036 23 -94.7036 24 -94.7036 25 -93.7482 26 -93.7482 27 -93.2028 28 -93.2028 29 -93.0680 30 -93.0680 31 -93.0680 32 -93.0680 33 -74.2877 34 -74.2877 35 -74.2877 36 -74.2877 37 -74.5455 38 -74.5455 39 -74.5455 40 -74.5455 41 -74.4913 42 -74.4913 43 -74.4913 44 -74.4913 45 -74.6998 46 -74.6998 47 -74.6998 48 -74.6998 49 -74.4329 50 -74.4329 51 -74.4329 52 -74.4329 53 -74.3677 54 -74.3677 55 -74.3677 56 -74.3677 57 -74.5909 58 -74.5909 59 -74.5909 60 -74.5909 61 -74.0334 62 -74.0334 63 -74.0334 64 -74.0334 65 -75.0233 66 -75.0233 67 -74.6820 68 -74.6820 69 -74.9285 70 -74.9285 71 -74.9285 72 -74.9285 73 -74.7297 74 -74.7297 75 -74.7297 76 -74.7297 77 -75.2364 78 -75.2364 79 -75.2364 80 -75.2364 81 -74.9351 82 -74.9351 83 -74.9351 84 -74.9351 85 -74.8995 86 -74.8995 87 -38.5210 88 -38.5210 89 -38.9235 90 -38.9235 91 -37.8207 92 -37.8207 93 -38.7661 94 -38.7661 95 -38.0659 96 -38.0659 97 -38.0659 98 -38.0659 99 -38.3906 100 -38.3907 101 -38.3906 102 -38.3907 103 -38.1709 104 -38.1710 105 -38.1709 106 -38.1710 107 -38.3267 108 -38.3267 109 -38.3267 110 -38.3267 111 -38.9324 112 -38.9324 113 -38.9324 114 -38.9324 115 -38.7192 116 -38.7192 117 -38.7192 118 -38.7192 119 -38.4268 120 -38.4268 121 -38.4268 122 -38.4268 123 -38.2222 124 -38.2222 125 -38.2222 126 -38.2222 127 -38.3964 128 -38.3964 129 -38.5294 130 -38.5294 E-fermi : -0.0409 XC(G=0): -8.6709 alpha+bet : -7.9197 Fermi energy: -0.0408895481 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9703 2.00000 2 -27.9703 2.00000 3 -27.6518 2.00000 4 -27.6517 2.00000 5 -27.5464 2.00000 6 -27.5464 2.00000 7 -27.5401 2.00000 8 -27.5400 2.00000 9 -23.4618 2.00000 10 -23.4523 2.00000 11 -23.3947 2.00000 12 -23.3914 2.00000 13 -23.1270 2.00000 14 -23.1213 2.00000 15 -23.0665 2.00000 16 -23.0616 2.00000 17 -19.9864 2.00000 18 -19.9505 2.00000 19 -19.9305 2.00000 20 -19.8900 2.00000 21 -19.7689 2.00000 22 -19.7441 2.00000 23 -19.7213 2.00000 24 -19.7212 2.00000 25 -19.6851 2.00000 26 -19.6588 2.00000 27 -19.6204 2.00000 28 -19.6186 2.00000 29 -19.5568 2.00000 30 -19.5555 2.00000 31 -19.5462 2.00000 32 -19.5390 2.00000 33 -19.5369 2.00000 34 -19.5259 2.00000 35 -19.4864 2.00000 36 -19.4777 2.00000 37 -19.3077 2.00000 38 -19.2692 2.00000 39 -19.2261 2.00000 40 -19.2258 2.00000 41 -19.2117 2.00000 42 -19.2035 2.00000 43 -19.1822 2.00000 44 -19.1822 2.00000 45 -19.1785 2.00000 46 -19.1733 2.00000 47 -19.1165 2.00000 48 -19.0983 2.00000 49 -19.0923 2.00000 50 -19.0517 2.00000 51 -18.9761 2.00000 52 -18.9358 2.00000 53 -18.9343 2.00000 54 -18.9254 2.00000 55 -18.8921 2.00000 56 -18.8747 2.00000 57 -18.8729 2.00000 58 -18.8694 2.00000 59 -18.8247 2.00000 60 -18.8077 2.00000 61 -18.7695 2.00000 62 -18.7490 2.00000 63 -13.4231 2.00000 64 -13.4216 2.00000 65 -12.8461 2.00000 66 -12.8397 2.00000 67 -12.7945 2.00000 68 -12.7909 2.00000 69 -12.7052 2.00000 70 -12.7025 2.00000 71 -11.4841 2.00000 72 -11.4840 2.00000 73 -11.4770 2.00000 74 -11.4746 2.00000 75 -11.4448 2.00000 76 -11.4448 2.00000 77 -11.1885 2.00000 78 -11.1841 2.00000 79 -11.1635 2.00000 80 -11.1588 2.00000 81 -11.1549 2.00000 82 -11.1529 2.00000 83 -11.1288 2.00000 84 -11.1225 2.00000 85 -11.0977 2.00000 86 -11.0931 2.00000 87 -11.0663 2.00000 88 -11.0627 2.00000 89 -11.0443 2.00000 90 -11.0394 2.00000 91 -11.0374 2.00000 92 -11.0369 2.00000 93 -11.0267 2.00000 94 -11.0247 2.00000 95 -9.4826 2.00000 96 -9.3064 2.00000 97 -9.2822 2.00000 98 -9.1057 2.00000 99 -9.0814 2.00000 100 -8.8397 2.00000 101 -8.8314 2.00000 102 -8.6804 2.00000 103 -8.0649 2.00000 104 -7.9033 2.00000 105 -7.8636 2.00000 106 -7.7218 2.00000 107 -7.7084 2.00000 108 -7.6731 2.00000 109 -7.6185 2.00000 110 -7.5866 2.00000 111 -7.5784 2.00000 112 -7.5103 2.00000 113 -7.4726 2.00000 114 -7.4500 2.00000 115 -7.4306 2.00000 116 -7.4229 2.00000 117 -7.3990 2.00000 118 -7.3328 2.00000 119 -7.3196 2.00000 120 -7.2893 2.00000 121 -7.2763 2.00000 122 -7.2046 2.00000 123 -7.1861 2.00000 124 -7.0677 2.00000 125 -7.0265 2.00000 126 -6.9794 2.00000 127 -6.9737 2.00000 128 -6.8601 2.00000 129 -6.7919 2.00000 130 -6.7571 2.00000 131 -6.6540 2.00000 132 -6.6505 2.00000 133 -6.6406 2.00000 134 -6.5950 2.00000 135 -6.5722 2.00000 136 -6.5217 2.00000 137 -6.3820 2.00000 138 -6.3723 2.00000 139 -6.3550 2.00000 140 -6.2442 2.00000 141 -6.2203 2.00000 142 -6.2131 2.00000 143 -6.0975 2.00000 144 -6.0874 2.00000 145 -5.9508 2.00000 146 -5.9503 2.00000 147 -5.7608 2.00000 148 -5.7178 2.00000 149 -5.3391 2.00000 150 -5.2995 2.00000 151 -5.1620 2.00000 152 -5.1367 2.00000 153 -4.9335 2.00000 154 -4.8646 2.00000 155 -4.8565 2.00000 156 -4.8397 2.00000 157 -4.7804 2.00000 158 -4.6686 2.00000 159 -4.5970 2.00000 160 -4.5811 2.00000 161 -4.5658 2.00000 162 -4.4935 2.00000 163 -4.4437 2.00000 164 -4.4088 2.00000 165 -4.3393 2.00000 166 -4.2997 2.00000 167 -4.1441 2.00000 168 -4.1325 2.00000 169 -3.8190 2.00000 170 -3.7599 2.00000 171 -3.7460 2.00000 172 -3.6976 2.00000 173 -3.6483 2.00000 174 -3.6049 2.00000 175 -3.5433 2.00000 176 -3.5047 2.00000 177 -3.4838 2.00000 178 -3.4625 2.00000 179 -3.4211 2.00000 180 -3.3663 2.00000 181 -3.2835 2.00000 182 -3.2639 2.00000 183 -3.2589 2.00000 184 -3.2485 2.00000 185 -3.2087 2.00000 186 -3.1903 2.00000 187 -3.1803 2.00000 188 -3.1423 2.00000 189 -3.1407 2.00000 190 -3.1111 2.00000 191 -3.0690 2.00000 192 -2.9989 2.00000 193 -2.9817 2.00000 194 -2.9761 2.00000 195 -2.9131 2.00000 196 -2.8670 2.00000 197 -2.8415 2.00000 198 -2.8361 2.00000 199 -2.8269 2.00000 200 -2.7589 2.00000 201 -2.7553 2.00000 202 -2.6888 2.00000 203 -2.5885 2.00000 204 -2.5759 2.00000 205 -2.5598 2.00000 206 -2.5361 2.00000 207 -2.5288 2.00000 208 -2.5050 2.00000 209 -2.4128 2.00000 210 -2.3932 2.00000 211 -2.3311 2.00000 212 -2.2863 2.00000 213 -2.2780 2.00000 214 -2.2496 2.00000 215 -2.2218 2.00000 216 -2.2152 2.00000 217 -2.1553 2.00000 218 -2.1334 2.00000 219 -2.0820 2.00000 220 -2.0006 2.00000 221 -1.9839 2.00000 222 -1.9536 2.00000 223 -1.9183 2.00000 224 -1.7726 2.00000 225 -1.7706 2.00000 226 -1.7705 2.00000 227 -1.7356 2.00000 228 -1.6950 2.00000 229 -1.5820 2.00000 230 -1.5713 2.00000 231 -1.5423 2.00000 232 -1.5388 2.00000 233 -1.4984 2.00000 234 -1.4893 2.00000 235 -1.4119 2.00000 236 -1.3859 2.00000 237 -1.3269 2.00000 238 -1.2820 2.00000 239 -1.2602 2.00000 240 -1.2150 2.00000 241 -1.2146 2.00000 242 -1.1893 2.00000 243 -1.1832 2.00000 244 -1.1725 2.00000 245 -1.1433 2.00000 246 -1.0921 2.00000 247 -1.0861 2.00000 248 -1.0599 2.00000 249 -1.0467 2.00000 250 -1.0442 2.00000 251 -1.0439 2.00000 252 -0.9732 2.00000 253 -0.9673 2.00000 254 -0.9612 2.00000 255 -0.9481 2.00000 256 -0.9171 2.00000 257 -0.9049 2.00000 258 -0.8814 2.00000 259 -0.8786 2.00000 260 -0.8710 2.00000 261 -0.8507 2.00000 262 -0.8471 2.00000 263 -0.8363 2.00000 264 -0.8256 2.00000 265 -0.8040 2.00000 266 -0.7936 2.00000 267 -0.7424 2.00000 268 -0.7349 2.00000 269 -0.7146 2.00000 270 -0.7109 2.00000 271 -0.6618 2.00000 272 -0.6454 2.00000 273 -0.6446 2.00000 274 -0.6358 2.00000 275 -0.5732 2.00000 276 -0.5533 2.00000 277 -0.5532 2.00000 278 -0.5466 2.00000 279 -0.3572 2.00000 280 -0.3443 2.00000 281 4.6567 0.00000 282 5.7860 0.00000 283 6.0123 0.00000 284 6.2922 0.00000 285 6.4109 0.00000 286 6.5950 0.00000 287 6.6383 0.00000 288 6.7102 0.00000 289 6.8662 0.00000 290 6.9298 0.00000 291 7.0676 0.00000 292 7.1278 0.00000 293 7.1339 0.00000 294 7.2124 0.00000 295 7.3117 0.00000 296 7.3226 0.00000 297 7.3627 0.00000 298 7.4408 0.00000 299 7.5922 0.00000 300 7.6557 0.00000 301 7.6779 0.00000 302 7.6949 0.00000 303 7.7703 0.00000 304 7.7707 0.00000 305 7.7775 0.00000 306 7.8038 0.00000 307 7.8263 0.00000 308 7.9161 0.00000 309 7.9315 0.00000 310 8.0010 0.00000 311 8.0024 0.00000 312 8.0269 0.00000 313 8.0491 0.00000 314 8.0963 0.00000 315 8.1470 0.00000 316 8.1539 0.00000 317 8.1606 0.00000 318 8.1740 0.00000 319 8.1968 0.00000 320 8.2636 0.00000 321 8.2647 0.00000 322 8.2788 0.00000 323 8.3295 0.00000 324 8.4216 0.00000 325 8.4269 0.00000 326 8.4333 0.00000 327 8.4777 0.00000 328 8.4988 0.00000 329 8.5270 0.00000 330 8.6149 0.00000 331 8.6645 0.00000 332 8.6689 0.00000 333 8.6857 0.00000 334 8.6968 0.00000 335 8.7267 0.00000 336 8.7716 0.00000 337 8.7864 0.00000 338 8.7931 0.00000 339 8.9240 0.00000 340 8.9257 0.00000 341 8.9331 0.00000 342 8.9614 0.00000 343 9.0024 0.00000 344 9.0046 0.00000 345 9.0186 0.00000 346 9.0449 0.00000 347 9.1174 0.00000 348 9.1563 0.00000 349 9.1837 0.00000 350 9.2025 0.00000 351 9.2206 0.00000 352 9.2500 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9703 2.00000 2 -27.9703 2.00000 3 -27.6518 2.00000 4 -27.6517 2.00000 5 -27.5464 2.00000 6 -27.5464 2.00000 7 -27.5400 2.00000 8 -27.5400 2.00000 9 -23.4611 2.00000 10 -23.4531 2.00000 11 -23.3955 2.00000 12 -23.3906 2.00000 13 -23.1275 2.00000 14 -23.1208 2.00000 15 -23.0659 2.00000 16 -23.0622 2.00000 17 -19.9863 2.00000 18 -19.9508 2.00000 19 -19.9299 2.00000 20 -19.8910 2.00000 21 -19.7659 2.00000 22 -19.7430 2.00000 23 -19.7247 2.00000 24 -19.7213 2.00000 25 -19.6853 2.00000 26 -19.6579 2.00000 27 -19.6221 2.00000 28 -19.6203 2.00000 29 -19.5569 2.00000 30 -19.5534 2.00000 31 -19.5439 2.00000 32 -19.5431 2.00000 33 -19.5337 2.00000 34 -19.5276 2.00000 35 -19.4818 2.00000 36 -19.4814 2.00000 37 -19.3048 2.00000 38 -19.2727 2.00000 39 -19.2307 2.00000 40 -19.2203 2.00000 41 -19.2150 2.00000 42 -19.2048 2.00000 43 -19.1860 2.00000 44 -19.1794 2.00000 45 -19.1759 2.00000 46 -19.1735 2.00000 47 -19.1108 2.00000 48 -19.1048 2.00000 49 -19.0832 2.00000 50 -19.0577 2.00000 51 -18.9757 2.00000 52 -18.9358 2.00000 53 -18.9351 2.00000 54 -18.9257 2.00000 55 -18.8927 2.00000 56 -18.8739 2.00000 57 -18.8719 2.00000 58 -18.8697 2.00000 59 -18.8246 2.00000 60 -18.8077 2.00000 61 -18.7697 2.00000 62 -18.7491 2.00000 63 -13.4224 2.00000 64 -13.4223 2.00000 65 -12.8433 2.00000 66 -12.8427 2.00000 67 -12.7929 2.00000 68 -12.7924 2.00000 69 -12.7039 2.00000 70 -12.7034 2.00000 71 -11.4843 2.00000 72 -11.4839 2.00000 73 -11.4762 2.00000 74 -11.4753 2.00000 75 -11.4449 2.00000 76 -11.4447 2.00000 77 -11.1866 2.00000 78 -11.1864 2.00000 79 -11.1632 2.00000 80 -11.1629 2.00000 81 -11.1519 2.00000 82 -11.1516 2.00000 83 -11.1264 2.00000 84 -11.1263 2.00000 85 -11.0950 2.00000 86 -11.0949 2.00000 87 -11.0645 2.00000 88 -11.0644 2.00000 89 -11.0424 2.00000 90 -11.0420 2.00000 91 -11.0373 2.00000 92 -11.0371 2.00000 93 -11.0256 2.00000 94 -11.0256 2.00000 95 -9.4727 2.00000 96 -9.3318 2.00000 97 -9.2679 2.00000 98 -9.1385 2.00000 99 -9.0217 2.00000 100 -8.8927 2.00000 101 -8.8005 2.00000 102 -8.6860 2.00000 103 -8.0523 2.00000 104 -7.9294 2.00000 105 -7.8650 2.00000 106 -7.7205 2.00000 107 -7.6908 2.00000 108 -7.6695 2.00000 109 -7.6131 2.00000 110 -7.6121 2.00000 111 -7.5490 2.00000 112 -7.5351 2.00000 113 -7.4616 2.00000 114 -7.4332 2.00000 115 -7.4263 2.00000 116 -7.4195 2.00000 117 -7.3750 2.00000 118 -7.3684 2.00000 119 -7.3102 2.00000 120 -7.3015 2.00000 121 -7.2594 2.00000 122 -7.2173 2.00000 123 -7.1623 2.00000 124 -7.0869 2.00000 125 -7.0164 2.00000 126 -7.0045 2.00000 127 -6.9777 2.00000 128 -6.9376 2.00000 129 -6.7398 2.00000 130 -6.7286 2.00000 131 -6.6890 2.00000 132 -6.6523 2.00000 133 -6.6109 2.00000 134 -6.5845 2.00000 135 -6.5534 2.00000 136 -6.5199 2.00000 137 -6.4244 2.00000 138 -6.3651 2.00000 139 -6.3483 2.00000 140 -6.2402 2.00000 141 -6.2298 2.00000 142 -6.2127 2.00000 143 -6.0922 2.00000 144 -6.0899 2.00000 145 -5.9582 2.00000 146 -5.9408 2.00000 147 -5.7510 2.00000 148 -5.7277 2.00000 149 -5.3273 2.00000 150 -5.3066 2.00000 151 -5.1849 2.00000 152 -5.1324 2.00000 153 -4.9063 2.00000 154 -4.8892 2.00000 155 -4.8537 2.00000 156 -4.7965 2.00000 157 -4.7626 2.00000 158 -4.7187 2.00000 159 -4.5900 2.00000 160 -4.5782 2.00000 161 -4.5352 2.00000 162 -4.5179 2.00000 163 -4.4331 2.00000 164 -4.4222 2.00000 165 -4.3279 2.00000 166 -4.3273 2.00000 167 -4.1530 2.00000 168 -4.1276 2.00000 169 -3.8289 2.00000 170 -3.7749 2.00000 171 -3.7236 2.00000 172 -3.6957 2.00000 173 -3.6397 2.00000 174 -3.6064 2.00000 175 -3.5671 2.00000 176 -3.5295 2.00000 177 -3.4724 2.00000 178 -3.4586 2.00000 179 -3.4127 2.00000 180 -3.3893 2.00000 181 -3.2720 2.00000 182 -3.2643 2.00000 183 -3.2389 2.00000 184 -3.2356 2.00000 185 -3.1907 2.00000 186 -3.1819 2.00000 187 -3.1764 2.00000 188 -3.1713 2.00000 189 -3.1359 2.00000 190 -3.1109 2.00000 191 -3.0722 2.00000 192 -2.9892 2.00000 193 -2.9819 2.00000 194 -2.9553 2.00000 195 -2.9255 2.00000 196 -2.9010 2.00000 197 -2.8788 2.00000 198 -2.8357 2.00000 199 -2.8054 2.00000 200 -2.7446 2.00000 201 -2.7140 2.00000 202 -2.7052 2.00000 203 -2.5847 2.00000 204 -2.5671 2.00000 205 -2.5532 2.00000 206 -2.5438 2.00000 207 -2.5246 2.00000 208 -2.5089 2.00000 209 -2.4238 2.00000 210 -2.3896 2.00000 211 -2.3144 2.00000 212 -2.3132 2.00000 213 -2.2548 2.00000 214 -2.2493 2.00000 215 -2.2171 2.00000 216 -2.2044 2.00000 217 -2.1643 2.00000 218 -2.1312 2.00000 219 -2.1232 2.00000 220 -1.9979 2.00000 221 -1.9842 2.00000 222 -1.9460 2.00000 223 -1.9073 2.00000 224 -1.7795 2.00000 225 -1.7792 2.00000 226 -1.7704 2.00000 227 -1.7232 2.00000 228 -1.7134 2.00000 229 -1.5765 2.00000 230 -1.5746 2.00000 231 -1.5326 2.00000 232 -1.5265 2.00000 233 -1.5127 2.00000 234 -1.4585 2.00000 235 -1.4079 2.00000 236 -1.4029 2.00000 237 -1.3309 2.00000 238 -1.2765 2.00000 239 -1.2763 2.00000 240 -1.2124 2.00000 241 -1.2101 2.00000 242 -1.1902 2.00000 243 -1.1756 2.00000 244 -1.1629 2.00000 245 -1.1330 2.00000 246 -1.1148 2.00000 247 -1.1053 2.00000 248 -1.0777 2.00000 249 -1.0409 2.00000 250 -1.0198 2.00000 251 -1.0147 2.00000 252 -1.0043 2.00000 253 -0.9884 2.00000 254 -0.9648 2.00000 255 -0.9329 2.00000 256 -0.9286 2.00000 257 -0.9138 2.00000 258 -0.8972 2.00000 259 -0.8807 2.00000 260 -0.8607 2.00000 261 -0.8527 2.00000 262 -0.8299 2.00000 263 -0.8182 2.00000 264 -0.7896 2.00000 265 -0.7876 2.00000 266 -0.7738 2.00000 267 -0.7717 2.00000 268 -0.7546 2.00000 269 -0.7232 2.00000 270 -0.7173 2.00000 271 -0.6846 2.00000 272 -0.6519 2.00000 273 -0.6517 2.00000 274 -0.6251 2.00000 275 -0.5778 2.00000 276 -0.5668 2.00000 277 -0.5600 2.00000 278 -0.4982 2.00000 279 -0.3652 2.00000 280 -0.3552 2.00000 281 5.0126 0.00000 282 5.1756 0.00000 283 6.1037 0.00000 284 6.1975 0.00000 285 6.4266 0.00000 286 6.6179 0.00000 287 6.6455 0.00000 288 6.7659 0.00000 289 6.9163 0.00000 290 7.0220 0.00000 291 7.1118 0.00000 292 7.2015 0.00000 293 7.2732 0.00000 294 7.2968 0.00000 295 7.3098 0.00000 296 7.3611 0.00000 297 7.3882 0.00000 298 7.5059 0.00000 299 7.5556 0.00000 300 7.5595 0.00000 301 7.6310 0.00000 302 7.6360 0.00000 303 7.7171 0.00000 304 7.7600 0.00000 305 7.7855 0.00000 306 7.7947 0.00000 307 7.8714 0.00000 308 7.9120 0.00000 309 7.9127 0.00000 310 7.9397 0.00000 311 7.9647 0.00000 312 8.0047 0.00000 313 8.0480 0.00000 314 8.0544 0.00000 315 8.0729 0.00000 316 8.1036 0.00000 317 8.1469 0.00000 318 8.1989 0.00000 319 8.2085 0.00000 320 8.2449 0.00000 321 8.3146 0.00000 322 8.3246 0.00000 323 8.3585 0.00000 324 8.3978 0.00000 325 8.4342 0.00000 326 8.4654 0.00000 327 8.4899 0.00000 328 8.4970 0.00000 329 8.5310 0.00000 330 8.5359 0.00000 331 8.5646 0.00000 332 8.6412 0.00000 333 8.6490 0.00000 334 8.7028 0.00000 335 8.7233 0.00000 336 8.7923 0.00000 337 8.7926 0.00000 338 8.8482 0.00000 339 8.8554 0.00000 340 8.9314 0.00000 341 8.9456 0.00000 342 8.9858 0.00000 343 8.9881 0.00000 344 9.0227 0.00000 345 9.0260 0.00000 346 9.0394 0.00000 347 9.1355 0.00000 348 9.1773 0.00000 349 9.1799 0.00000 350 9.2052 0.00000 351 9.2062 0.00000 352 9.2403 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9703 2.00000 2 -27.9703 2.00000 3 -27.6518 2.00000 4 -27.6517 2.00000 5 -27.5464 2.00000 6 -27.5464 2.00000 7 -27.5401 2.00000 8 -27.5400 2.00000 9 -23.4603 2.00000 10 -23.4539 2.00000 11 -23.3964 2.00000 12 -23.3898 2.00000 13 -23.1280 2.00000 14 -23.1202 2.00000 15 -23.0654 2.00000 16 -23.0628 2.00000 17 -19.9868 2.00000 18 -19.9501 2.00000 19 -19.9302 2.00000 20 -19.8905 2.00000 21 -19.7627 2.00000 22 -19.7435 2.00000 23 -19.7260 2.00000 24 -19.7237 2.00000 25 -19.6858 2.00000 26 -19.6563 2.00000 27 -19.6235 2.00000 28 -19.6220 2.00000 29 -19.5564 2.00000 30 -19.5528 2.00000 31 -19.5472 2.00000 32 -19.5349 2.00000 33 -19.5344 2.00000 34 -19.5314 2.00000 35 -19.4817 2.00000 36 -19.4814 2.00000 37 -19.3008 2.00000 38 -19.2757 2.00000 39 -19.2371 2.00000 40 -19.2180 2.00000 41 -19.2143 2.00000 42 -19.2059 2.00000 43 -19.1883 2.00000 44 -19.1757 2.00000 45 -19.1753 2.00000 46 -19.1749 2.00000 47 -19.1096 2.00000 48 -19.1004 2.00000 49 -19.0785 2.00000 50 -19.0657 2.00000 51 -18.9763 2.00000 52 -18.9353 2.00000 53 -18.9350 2.00000 54 -18.9264 2.00000 55 -18.8932 2.00000 56 -18.8730 2.00000 57 -18.8712 2.00000 58 -18.8704 2.00000 59 -18.8246 2.00000 60 -18.8077 2.00000 61 -18.7699 2.00000 62 -18.7491 2.00000 63 -13.4231 2.00000 64 -13.4216 2.00000 65 -12.8459 2.00000 66 -12.8402 2.00000 67 -12.7939 2.00000 68 -12.7912 2.00000 69 -12.7055 2.00000 70 -12.7019 2.00000 71 -11.4847 2.00000 72 -11.4837 2.00000 73 -11.4760 2.00000 74 -11.4754 2.00000 75 -11.4450 2.00000 76 -11.4447 2.00000 77 -11.1882 2.00000 78 -11.1843 2.00000 79 -11.1631 2.00000 80 -11.1597 2.00000 81 -11.1558 2.00000 82 -11.1524 2.00000 83 -11.1294 2.00000 84 -11.1220 2.00000 85 -11.0972 2.00000 86 -11.0941 2.00000 87 -11.0666 2.00000 88 -11.0623 2.00000 89 -11.0448 2.00000 90 -11.0388 2.00000 91 -11.0377 2.00000 92 -11.0370 2.00000 93 -11.0267 2.00000 94 -11.0248 2.00000 95 -9.4826 2.00000 96 -9.3002 2.00000 97 -9.2727 2.00000 98 -9.1217 2.00000 99 -9.0543 2.00000 100 -8.8768 2.00000 101 -8.8658 2.00000 102 -8.6309 2.00000 103 -8.0569 2.00000 104 -7.9177 2.00000 105 -7.8707 2.00000 106 -7.7221 2.00000 107 -7.7157 2.00000 108 -7.6662 2.00000 109 -7.6185 2.00000 110 -7.6009 2.00000 111 -7.5874 2.00000 112 -7.4729 2.00000 113 -7.4488 2.00000 114 -7.4462 2.00000 115 -7.4380 2.00000 116 -7.4079 2.00000 117 -7.3862 2.00000 118 -7.3431 2.00000 119 -7.2986 2.00000 120 -7.2892 2.00000 121 -7.2602 2.00000 122 -7.2549 2.00000 123 -7.2004 2.00000 124 -7.0882 2.00000 125 -7.0189 2.00000 126 -6.9782 2.00000 127 -6.9758 2.00000 128 -6.8895 2.00000 129 -6.8170 2.00000 130 -6.7650 2.00000 131 -6.6485 2.00000 132 -6.6357 2.00000 133 -6.6062 2.00000 134 -6.5711 2.00000 135 -6.5435 2.00000 136 -6.5333 2.00000 137 -6.4293 2.00000 138 -6.3635 2.00000 139 -6.3626 2.00000 140 -6.2361 2.00000 141 -6.2272 2.00000 142 -6.2056 2.00000 143 -6.1019 2.00000 144 -6.0837 2.00000 145 -5.9685 2.00000 146 -5.9279 2.00000 147 -5.7418 2.00000 148 -5.7381 2.00000 149 -5.3542 2.00000 150 -5.2581 2.00000 151 -5.2089 2.00000 152 -5.1286 2.00000 153 -4.9289 2.00000 154 -4.8982 2.00000 155 -4.8072 2.00000 156 -4.8008 2.00000 157 -4.7739 2.00000 158 -4.6758 2.00000 159 -4.6446 2.00000 160 -4.5671 2.00000 161 -4.5171 2.00000 162 -4.5054 2.00000 163 -4.5030 2.00000 164 -4.3669 2.00000 165 -4.3433 2.00000 166 -4.3345 2.00000 167 -4.1585 2.00000 168 -4.1225 2.00000 169 -3.8437 2.00000 170 -3.7494 2.00000 171 -3.7465 2.00000 172 -3.6904 2.00000 173 -3.6380 2.00000 174 -3.6300 2.00000 175 -3.5297 2.00000 176 -3.5128 2.00000 177 -3.5041 2.00000 178 -3.4242 2.00000 179 -3.4176 2.00000 180 -3.4107 2.00000 181 -3.2987 2.00000 182 -3.2740 2.00000 183 -3.2383 2.00000 184 -3.2310 2.00000 185 -3.2017 2.00000 186 -3.1805 2.00000 187 -3.1653 2.00000 188 -3.1590 2.00000 189 -3.1104 2.00000 190 -3.1088 2.00000 191 -3.0792 2.00000 192 -3.0136 2.00000 193 -2.9983 2.00000 194 -2.9421 2.00000 195 -2.9143 2.00000 196 -2.8888 2.00000 197 -2.8702 2.00000 198 -2.8223 2.00000 199 -2.7932 2.00000 200 -2.7426 2.00000 201 -2.7331 2.00000 202 -2.6836 2.00000 203 -2.5838 2.00000 204 -2.5801 2.00000 205 -2.5590 2.00000 206 -2.5484 2.00000 207 -2.5368 2.00000 208 -2.4916 2.00000 209 -2.4352 2.00000 210 -2.3883 2.00000 211 -2.3365 2.00000 212 -2.2805 2.00000 213 -2.2615 2.00000 214 -2.2503 2.00000 215 -2.2082 2.00000 216 -2.2052 2.00000 217 -2.1934 2.00000 218 -2.1188 2.00000 219 -2.0720 2.00000 220 -2.0140 2.00000 221 -1.9804 2.00000 222 -1.9553 2.00000 223 -1.9221 2.00000 224 -1.7923 2.00000 225 -1.7700 2.00000 226 -1.7649 2.00000 227 -1.7635 2.00000 228 -1.6988 2.00000 229 -1.5825 2.00000 230 -1.5598 2.00000 231 -1.5336 2.00000 232 -1.5204 2.00000 233 -1.5145 2.00000 234 -1.4541 2.00000 235 -1.4057 2.00000 236 -1.3973 2.00000 237 -1.3394 2.00000 238 -1.2733 2.00000 239 -1.2704 2.00000 240 -1.2459 2.00000 241 -1.2222 2.00000 242 -1.1891 2.00000 243 -1.1714 2.00000 244 -1.1712 2.00000 245 -1.1224 2.00000 246 -1.1129 2.00000 247 -1.0750 2.00000 248 -1.0675 2.00000 249 -1.0611 2.00000 250 -1.0466 2.00000 251 -1.0074 2.00000 252 -0.9958 2.00000 253 -0.9723 2.00000 254 -0.9543 2.00000 255 -0.9474 2.00000 256 -0.9162 2.00000 257 -0.9052 2.00000 258 -0.8883 2.00000 259 -0.8809 2.00000 260 -0.8802 2.00000 261 -0.8651 2.00000 262 -0.8476 2.00000 263 -0.8340 2.00000 264 -0.7988 2.00000 265 -0.7806 2.00000 266 -0.7803 2.00000 267 -0.7640 2.00000 268 -0.7278 2.00000 269 -0.7167 2.00000 270 -0.6971 2.00000 271 -0.6842 2.00000 272 -0.6690 2.00000 273 -0.6559 2.00000 274 -0.6245 2.00000 275 -0.5902 2.00000 276 -0.5663 2.00000 277 -0.5625 2.00000 278 -0.4988 2.00000 279 -0.3614 2.00000 280 -0.3490 2.00000 281 5.1968 0.00000 282 5.4019 0.00000 283 5.4403 0.00000 284 5.9804 0.00000 285 6.5588 0.00000 286 6.6538 0.00000 287 6.8643 0.00000 288 6.9337 0.00000 289 6.9655 0.00000 290 7.0881 0.00000 291 7.1202 0.00000 292 7.1439 0.00000 293 7.2795 0.00000 294 7.3531 0.00000 295 7.3697 0.00000 296 7.3700 0.00000 297 7.3972 0.00000 298 7.4400 0.00000 299 7.4455 0.00000 300 7.5428 0.00000 301 7.5896 0.00000 302 7.7339 0.00000 303 7.7350 0.00000 304 7.7724 0.00000 305 7.7921 0.00000 306 7.8338 0.00000 307 7.8602 0.00000 308 7.8951 0.00000 309 7.9004 0.00000 310 7.9417 0.00000 311 7.9914 0.00000 312 7.9932 0.00000 313 8.0232 0.00000 314 8.0506 0.00000 315 8.0786 0.00000 316 8.0793 0.00000 317 8.1344 0.00000 318 8.1452 0.00000 319 8.1757 0.00000 320 8.2370 0.00000 321 8.2430 0.00000 322 8.2717 0.00000 323 8.3956 0.00000 324 8.3990 0.00000 325 8.4311 0.00000 326 8.4651 0.00000 327 8.4944 0.00000 328 8.5148 0.00000 329 8.5579 0.00000 330 8.5794 0.00000 331 8.6382 0.00000 332 8.6939 0.00000 333 8.6951 0.00000 334 8.7205 0.00000 335 8.7395 0.00000 336 8.7676 0.00000 337 8.7872 0.00000 338 8.7900 0.00000 339 8.8231 0.00000 340 8.8411 0.00000 341 8.9005 0.00000 342 8.9136 0.00000 343 8.9284 0.00000 344 9.0160 0.00000 345 9.0536 0.00000 346 9.0590 0.00000 347 9.0636 0.00000 348 9.1022 0.00000 349 9.1465 0.00000 350 9.1808 0.00000 351 9.2359 0.00000 352 9.2424 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9703 2.00000 2 -27.9703 2.00000 3 -27.6518 2.00000 4 -27.6517 2.00000 5 -27.5464 2.00000 6 -27.5464 2.00000 7 -27.5401 2.00000 8 -27.5400 2.00000 9 -23.4615 2.00000 10 -23.4520 2.00000 11 -23.3945 2.00000 12 -23.3913 2.00000 13 -23.1273 2.00000 14 -23.1216 2.00000 15 -23.0666 2.00000 16 -23.0617 2.00000 17 -19.9950 2.00000 18 -19.9617 2.00000 19 -19.9229 2.00000 20 -19.8788 2.00000 21 -19.7610 2.00000 22 -19.7547 2.00000 23 -19.7186 2.00000 24 -19.7178 2.00000 25 -19.6782 2.00000 26 -19.6645 2.00000 27 -19.6202 2.00000 28 -19.6173 2.00000 29 -19.5751 2.00000 30 -19.5612 2.00000 31 -19.5432 2.00000 32 -19.5424 2.00000 33 -19.5315 2.00000 34 -19.5065 2.00000 35 -19.4854 2.00000 36 -19.4790 2.00000 37 -19.3029 2.00000 38 -19.2681 2.00000 39 -19.2260 2.00000 40 -19.2258 2.00000 41 -19.2113 2.00000 42 -19.2033 2.00000 43 -19.1855 2.00000 44 -19.1843 2.00000 45 -19.1720 2.00000 46 -19.1678 2.00000 47 -19.1125 2.00000 48 -19.0997 2.00000 49 -19.0991 2.00000 50 -19.0564 2.00000 51 -18.9748 2.00000 52 -18.9383 2.00000 53 -18.9356 2.00000 54 -18.9282 2.00000 55 -18.8923 2.00000 56 -18.8745 2.00000 57 -18.8734 2.00000 58 -18.8731 2.00000 59 -18.8239 2.00000 60 -18.8066 2.00000 61 -18.7694 2.00000 62 -18.7490 2.00000 63 -13.4255 2.00000 64 -13.4250 2.00000 65 -12.8478 2.00000 66 -12.8422 2.00000 67 -12.7846 2.00000 68 -12.7832 2.00000 69 -12.7057 2.00000 70 -12.7012 2.00000 71 -11.4852 2.00000 72 -11.4845 2.00000 73 -11.4770 2.00000 74 -11.4750 2.00000 75 -11.4487 2.00000 76 -11.4481 2.00000 77 -11.1883 2.00000 78 -11.1841 2.00000 79 -11.1641 2.00000 80 -11.1592 2.00000 81 -11.1545 2.00000 82 -11.1529 2.00000 83 -11.1305 2.00000 84 -11.1233 2.00000 85 -11.0975 2.00000 86 -11.0929 2.00000 87 -11.0665 2.00000 88 -11.0622 2.00000 89 -11.0434 2.00000 90 -11.0396 2.00000 91 -11.0385 2.00000 92 -11.0375 2.00000 93 -11.0269 2.00000 94 -11.0241 2.00000 95 -9.4411 2.00000 96 -9.2494 2.00000 97 -9.2386 2.00000 98 -9.1140 2.00000 99 -9.0527 2.00000 100 -8.9109 2.00000 101 -8.9026 2.00000 102 -8.7435 2.00000 103 -8.0283 2.00000 104 -7.9582 2.00000 105 -7.9221 2.00000 106 -7.7040 2.00000 107 -7.6998 2.00000 108 -7.6929 2.00000 109 -7.6216 2.00000 110 -7.5825 2.00000 111 -7.5779 2.00000 112 -7.4914 2.00000 113 -7.4811 2.00000 114 -7.4453 2.00000 115 -7.4311 2.00000 116 -7.4167 2.00000 117 -7.3942 2.00000 118 -7.3282 2.00000 119 -7.3144 2.00000 120 -7.2994 2.00000 121 -7.2707 2.00000 122 -7.1868 2.00000 123 -7.1725 2.00000 124 -7.0918 2.00000 125 -7.0533 2.00000 126 -6.9472 2.00000 127 -6.9101 2.00000 128 -6.8994 2.00000 129 -6.7630 2.00000 130 -6.7188 2.00000 131 -6.6971 2.00000 132 -6.6505 2.00000 133 -6.5900 2.00000 134 -6.5812 2.00000 135 -6.5551 2.00000 136 -6.5168 2.00000 137 -6.3992 2.00000 138 -6.3484 2.00000 139 -6.2988 2.00000 140 -6.2816 2.00000 141 -6.2778 2.00000 142 -6.1635 2.00000 143 -6.1451 2.00000 144 -6.1334 2.00000 145 -5.9577 2.00000 146 -5.9393 2.00000 147 -5.7551 2.00000 148 -5.7146 2.00000 149 -5.3467 2.00000 150 -5.2709 2.00000 151 -5.1395 2.00000 152 -5.1187 2.00000 153 -4.9677 2.00000 154 -4.8786 2.00000 155 -4.8203 2.00000 156 -4.8163 2.00000 157 -4.8035 2.00000 158 -4.6573 2.00000 159 -4.6246 2.00000 160 -4.5888 2.00000 161 -4.5594 2.00000 162 -4.5341 2.00000 163 -4.4583 2.00000 164 -4.3625 2.00000 165 -4.3202 2.00000 166 -4.2864 2.00000 167 -4.2291 2.00000 168 -4.2050 2.00000 169 -3.8175 2.00000 170 -3.7998 2.00000 171 -3.7735 2.00000 172 -3.6508 2.00000 173 -3.6091 2.00000 174 -3.5699 2.00000 175 -3.4992 2.00000 176 -3.4650 2.00000 177 -3.4173 2.00000 178 -3.3638 2.00000 179 -3.3632 2.00000 180 -3.3232 2.00000 181 -3.3169 2.00000 182 -3.2658 2.00000 183 -3.2157 2.00000 184 -3.2151 2.00000 185 -3.1909 2.00000 186 -3.1854 2.00000 187 -3.1560 2.00000 188 -3.1539 2.00000 189 -3.1295 2.00000 190 -3.1125 2.00000 191 -3.0788 2.00000 192 -3.0585 2.00000 193 -3.0393 2.00000 194 -2.9795 2.00000 195 -2.9562 2.00000 196 -2.9194 2.00000 197 -2.9049 2.00000 198 -2.8745 2.00000 199 -2.8118 2.00000 200 -2.7817 2.00000 201 -2.7422 2.00000 202 -2.6691 2.00000 203 -2.6343 2.00000 204 -2.6161 2.00000 205 -2.6138 2.00000 206 -2.6038 2.00000 207 -2.5420 2.00000 208 -2.5290 2.00000 209 -2.4088 2.00000 210 -2.3956 2.00000 211 -2.3256 2.00000 212 -2.2993 2.00000 213 -2.2464 2.00000 214 -2.2407 2.00000 215 -2.2025 2.00000 216 -2.1938 2.00000 217 -2.1481 2.00000 218 -2.0189 2.00000 219 -2.0138 2.00000 220 -2.0089 2.00000 221 -1.9752 2.00000 222 -1.9461 2.00000 223 -1.8874 2.00000 224 -1.7979 2.00000 225 -1.7614 2.00000 226 -1.7536 2.00000 227 -1.7408 2.00000 228 -1.7338 2.00000 229 -1.5553 2.00000 230 -1.5505 2.00000 231 -1.5315 2.00000 232 -1.5269 2.00000 233 -1.5151 2.00000 234 -1.4785 2.00000 235 -1.4327 2.00000 236 -1.4105 2.00000 237 -1.3268 2.00000 238 -1.3054 2.00000 239 -1.2699 2.00000 240 -1.2149 2.00000 241 -1.1992 2.00000 242 -1.1770 2.00000 243 -1.1760 2.00000 244 -1.1727 2.00000 245 -1.1455 2.00000 246 -1.1076 2.00000 247 -1.0777 2.00000 248 -1.0503 2.00000 249 -1.0408 2.00000 250 -1.0401 2.00000 251 -1.0054 2.00000 252 -0.9947 2.00000 253 -0.9715 2.00000 254 -0.9545 2.00000 255 -0.9398 2.00000 256 -0.9185 2.00000 257 -0.9119 2.00000 258 -0.9044 2.00000 259 -0.8907 2.00000 260 -0.8877 2.00000 261 -0.8694 2.00000 262 -0.8619 2.00000 263 -0.8472 2.00000 264 -0.8219 2.00000 265 -0.8055 2.00000 266 -0.7908 2.00000 267 -0.7504 2.00000 268 -0.7488 2.00000 269 -0.7309 2.00000 270 -0.7206 2.00000 271 -0.7141 2.00000 272 -0.6580 2.00000 273 -0.6539 2.00000 274 -0.6414 2.00000 275 -0.5782 2.00000 276 -0.5754 2.00000 277 -0.5494 2.00000 278 -0.5470 2.00000 279 -0.3608 2.00000 280 -0.3359 2.00000 281 5.2341 0.00000 282 5.4580 0.00000 283 6.2227 0.00000 284 6.2287 0.00000 285 6.3498 0.00000 286 6.4491 0.00000 287 6.5833 0.00000 288 6.7845 0.00000 289 6.7965 0.00000 290 6.8707 0.00000 291 7.0267 0.00000 292 7.0635 0.00000 293 7.1181 0.00000 294 7.1511 0.00000 295 7.2761 0.00000 296 7.3309 0.00000 297 7.3325 0.00000 298 7.3361 0.00000 299 7.3627 0.00000 300 7.5990 0.00000 301 7.6074 0.00000 302 7.6307 0.00000 303 7.7200 0.00000 304 7.7725 0.00000 305 7.7778 0.00000 306 7.8275 0.00000 307 7.8656 0.00000 308 7.9311 0.00000 309 7.9480 0.00000 310 8.0273 0.00000 311 8.0385 0.00000 312 8.0500 0.00000 313 8.0668 0.00000 314 8.0734 0.00000 315 8.1202 0.00000 316 8.1894 0.00000 317 8.2187 0.00000 318 8.2414 0.00000 319 8.2489 0.00000 320 8.2872 0.00000 321 8.3203 0.00000 322 8.4029 0.00000 323 8.4032 0.00000 324 8.4271 0.00000 325 8.4805 0.00000 326 8.5044 0.00000 327 8.5345 0.00000 328 8.5678 0.00000 329 8.5731 0.00000 330 8.5826 0.00000 331 8.5921 0.00000 332 8.7496 0.00000 333 8.7611 0.00000 334 8.7640 0.00000 335 8.7902 0.00000 336 8.7983 0.00000 337 8.8288 0.00000 338 8.8737 0.00000 339 8.8935 0.00000 340 8.8957 0.00000 341 8.9074 0.00000 342 8.9346 0.00000 343 8.9717 0.00000 344 8.9731 0.00000 345 9.0570 0.00000 346 9.0778 0.00000 347 9.1041 0.00000 348 9.1138 0.00000 349 9.1146 0.00000 350 9.1247 0.00000 351 9.2221 0.00000 352 9.2793 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9703 2.00000 2 -27.9703 2.00000 3 -27.6518 2.00000 4 -27.6517 2.00000 5 -27.5464 2.00000 6 -27.5464 2.00000 7 -27.5400 2.00000 8 -27.5400 2.00000 9 -23.4608 2.00000 10 -23.4528 2.00000 11 -23.3954 2.00000 12 -23.3904 2.00000 13 -23.1278 2.00000 14 -23.1211 2.00000 15 -23.0661 2.00000 16 -23.0623 2.00000 17 -19.9949 2.00000 18 -19.9620 2.00000 19 -19.9229 2.00000 20 -19.8794 2.00000 21 -19.7580 2.00000 22 -19.7532 2.00000 23 -19.7217 2.00000 24 -19.7202 2.00000 25 -19.6768 2.00000 26 -19.6649 2.00000 27 -19.6216 2.00000 28 -19.6190 2.00000 29 -19.5713 2.00000 30 -19.5629 2.00000 31 -19.5440 2.00000 32 -19.5432 2.00000 33 -19.5287 2.00000 34 -19.5097 2.00000 35 -19.4824 2.00000 36 -19.4802 2.00000 37 -19.2993 2.00000 38 -19.2721 2.00000 39 -19.2307 2.00000 40 -19.2201 2.00000 41 -19.2137 2.00000 42 -19.2044 2.00000 43 -19.1870 2.00000 44 -19.1831 2.00000 45 -19.1718 2.00000 46 -19.1685 2.00000 47 -19.1077 2.00000 48 -19.1050 2.00000 49 -19.0891 2.00000 50 -19.0626 2.00000 51 -18.9763 2.00000 52 -18.9385 2.00000 53 -18.9346 2.00000 54 -18.9284 2.00000 55 -18.8929 2.00000 56 -18.8742 2.00000 57 -18.8741 2.00000 58 -18.8718 2.00000 59 -18.8240 2.00000 60 -18.8068 2.00000 61 -18.7695 2.00000 62 -18.7492 2.00000 63 -13.4254 2.00000 64 -13.4251 2.00000 65 -12.8452 2.00000 66 -12.8449 2.00000 67 -12.7841 2.00000 68 -12.7836 2.00000 69 -12.7034 2.00000 70 -12.7032 2.00000 71 -11.4852 2.00000 72 -11.4848 2.00000 73 -11.4764 2.00000 74 -11.4756 2.00000 75 -11.4485 2.00000 76 -11.4482 2.00000 77 -11.1864 2.00000 78 -11.1864 2.00000 79 -11.1634 2.00000 80 -11.1630 2.00000 81 -11.1519 2.00000 82 -11.1516 2.00000 83 -11.1277 2.00000 84 -11.1276 2.00000 85 -11.0949 2.00000 86 -11.0948 2.00000 87 -11.0644 2.00000 88 -11.0643 2.00000 89 -11.0418 2.00000 90 -11.0415 2.00000 91 -11.0382 2.00000 92 -11.0381 2.00000 93 -11.0255 2.00000 94 -11.0253 2.00000 95 -9.4417 2.00000 96 -9.2484 2.00000 97 -9.2360 2.00000 98 -9.1071 2.00000 99 -9.0554 2.00000 100 -8.9210 2.00000 101 -8.9039 2.00000 102 -8.7391 2.00000 103 -8.0271 2.00000 104 -7.9607 2.00000 105 -7.9201 2.00000 106 -7.7142 2.00000 107 -7.7085 2.00000 108 -7.6692 2.00000 109 -7.6249 2.00000 110 -7.5771 2.00000 111 -7.5590 2.00000 112 -7.5534 2.00000 113 -7.4939 2.00000 114 -7.4364 2.00000 115 -7.4116 2.00000 116 -7.3921 2.00000 117 -7.3704 2.00000 118 -7.3543 2.00000 119 -7.2976 2.00000 120 -7.2915 2.00000 121 -7.2722 2.00000 122 -7.1929 2.00000 123 -7.1852 2.00000 124 -7.0909 2.00000 125 -7.0676 2.00000 126 -6.9397 2.00000 127 -6.9025 2.00000 128 -6.8951 2.00000 129 -6.7582 2.00000 130 -6.7430 2.00000 131 -6.7001 2.00000 132 -6.6787 2.00000 133 -6.5754 2.00000 134 -6.5592 2.00000 135 -6.5470 2.00000 136 -6.5467 2.00000 137 -6.3814 2.00000 138 -6.3113 2.00000 139 -6.3076 2.00000 140 -6.3048 2.00000 141 -6.2729 2.00000 142 -6.1555 2.00000 143 -6.1502 2.00000 144 -6.1453 2.00000 145 -5.9529 2.00000 146 -5.9424 2.00000 147 -5.7433 2.00000 148 -5.7273 2.00000 149 -5.3214 2.00000 150 -5.2813 2.00000 151 -5.1470 2.00000 152 -5.1372 2.00000 153 -4.9236 2.00000 154 -4.9199 2.00000 155 -4.8371 2.00000 156 -4.8039 2.00000 157 -4.7469 2.00000 158 -4.7207 2.00000 159 -4.5913 2.00000 160 -4.5731 2.00000 161 -4.5712 2.00000 162 -4.5444 2.00000 163 -4.4237 2.00000 164 -4.4137 2.00000 165 -4.3194 2.00000 166 -4.2929 2.00000 167 -4.2338 2.00000 168 -4.2000 2.00000 169 -3.8240 2.00000 170 -3.8035 2.00000 171 -3.7642 2.00000 172 -3.6345 2.00000 173 -3.5995 2.00000 174 -3.5927 2.00000 175 -3.5116 2.00000 176 -3.4505 2.00000 177 -3.3961 2.00000 178 -3.3563 2.00000 179 -3.3560 2.00000 180 -3.3518 2.00000 181 -3.3306 2.00000 182 -3.2506 2.00000 183 -3.2320 2.00000 184 -3.2201 2.00000 185 -3.1965 2.00000 186 -3.1824 2.00000 187 -3.1681 2.00000 188 -3.1356 2.00000 189 -3.1185 2.00000 190 -3.1026 2.00000 191 -3.0778 2.00000 192 -3.0559 2.00000 193 -3.0467 2.00000 194 -2.9532 2.00000 195 -2.9513 2.00000 196 -2.9316 2.00000 197 -2.8876 2.00000 198 -2.8643 2.00000 199 -2.7904 2.00000 200 -2.7852 2.00000 201 -2.7436 2.00000 202 -2.7345 2.00000 203 -2.6361 2.00000 204 -2.6338 2.00000 205 -2.6075 2.00000 206 -2.5831 2.00000 207 -2.5450 2.00000 208 -2.5380 2.00000 209 -2.4018 2.00000 210 -2.3710 2.00000 211 -2.3192 2.00000 212 -2.2969 2.00000 213 -2.2584 2.00000 214 -2.2500 2.00000 215 -2.1916 2.00000 216 -2.1799 2.00000 217 -2.1680 2.00000 218 -2.0419 2.00000 219 -2.0339 2.00000 220 -1.9741 2.00000 221 -1.9738 2.00000 222 -1.9473 2.00000 223 -1.8951 2.00000 224 -1.7951 2.00000 225 -1.7700 2.00000 226 -1.7599 2.00000 227 -1.7478 2.00000 228 -1.7383 2.00000 229 -1.5591 2.00000 230 -1.5429 2.00000 231 -1.5351 2.00000 232 -1.5251 2.00000 233 -1.4907 2.00000 234 -1.4757 2.00000 235 -1.4378 2.00000 236 -1.4000 2.00000 237 -1.3322 2.00000 238 -1.3170 2.00000 239 -1.2684 2.00000 240 -1.2123 2.00000 241 -1.1899 2.00000 242 -1.1880 2.00000 243 -1.1748 2.00000 244 -1.1744 2.00000 245 -1.1269 2.00000 246 -1.1223 2.00000 247 -1.0841 2.00000 248 -1.0466 2.00000 249 -1.0445 2.00000 250 -1.0232 2.00000 251 -1.0036 2.00000 252 -0.9997 2.00000 253 -0.9883 2.00000 254 -0.9790 2.00000 255 -0.9527 2.00000 256 -0.9273 2.00000 257 -0.8999 2.00000 258 -0.8921 2.00000 259 -0.8903 2.00000 260 -0.8742 2.00000 261 -0.8604 2.00000 262 -0.8359 2.00000 263 -0.8170 2.00000 264 -0.8170 2.00000 265 -0.7996 2.00000 266 -0.7863 2.00000 267 -0.7821 2.00000 268 -0.7704 2.00000 269 -0.7221 2.00000 270 -0.7187 2.00000 271 -0.7056 2.00000 272 -0.6827 2.00000 273 -0.6517 2.00000 274 -0.6445 2.00000 275 -0.6094 2.00000 276 -0.5758 2.00000 277 -0.5655 2.00000 278 -0.4935 2.00000 279 -0.3608 2.00000 280 -0.3530 2.00000 281 5.4053 0.00000 282 5.6897 0.00000 283 5.8002 0.00000 284 5.8765 0.00000 285 6.4021 0.00000 286 6.4778 0.00000 287 6.6254 0.00000 288 6.7574 0.00000 289 6.7596 0.00000 290 6.9070 0.00000 291 7.0870 0.00000 292 7.0883 0.00000 293 7.1840 0.00000 294 7.2741 0.00000 295 7.3106 0.00000 296 7.3608 0.00000 297 7.3694 0.00000 298 7.4554 0.00000 299 7.5088 0.00000 300 7.5206 0.00000 301 7.5908 0.00000 302 7.6289 0.00000 303 7.6553 0.00000 304 7.7874 0.00000 305 7.8162 0.00000 306 7.8339 0.00000 307 7.8825 0.00000 308 7.9147 0.00000 309 7.9158 0.00000 310 7.9582 0.00000 311 8.0199 0.00000 312 8.0403 0.00000 313 8.0637 0.00000 314 8.0978 0.00000 315 8.1267 0.00000 316 8.1706 0.00000 317 8.1989 0.00000 318 8.2102 0.00000 319 8.2469 0.00000 320 8.2559 0.00000 321 8.3681 0.00000 322 8.3809 0.00000 323 8.4064 0.00000 324 8.4293 0.00000 325 8.4692 0.00000 326 8.4780 0.00000 327 8.5048 0.00000 328 8.5243 0.00000 329 8.5487 0.00000 330 8.5709 0.00000 331 8.6336 0.00000 332 8.6348 0.00000 333 8.6631 0.00000 334 8.7131 0.00000 335 8.7694 0.00000 336 8.7866 0.00000 337 8.8049 0.00000 338 8.8123 0.00000 339 8.8552 0.00000 340 8.9158 0.00000 341 8.9256 0.00000 342 8.9938 0.00000 343 9.0428 0.00000 344 9.0469 0.00000 345 9.0994 0.00000 346 9.1074 0.00000 347 9.1483 0.00000 348 9.1525 0.00000 349 9.1716 0.00000 350 9.1816 0.00000 351 9.1939 0.00000 352 9.2754 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9703 2.00000 2 -27.9703 2.00000 3 -27.6518 2.00000 4 -27.6517 2.00000 5 -27.5464 2.00000 6 -27.5464 2.00000 7 -27.5401 2.00000 8 -27.5400 2.00000 9 -23.4600 2.00000 10 -23.4536 2.00000 11 -23.3963 2.00000 12 -23.3896 2.00000 13 -23.1284 2.00000 14 -23.1206 2.00000 15 -23.0656 2.00000 16 -23.0629 2.00000 17 -19.9954 2.00000 18 -19.9613 2.00000 19 -19.9233 2.00000 20 -19.8786 2.00000 21 -19.7548 2.00000 22 -19.7545 2.00000 23 -19.7259 2.00000 24 -19.7208 2.00000 25 -19.6730 2.00000 26 -19.6651 2.00000 27 -19.6214 2.00000 28 -19.6214 2.00000 29 -19.5714 2.00000 30 -19.5626 2.00000 31 -19.5473 2.00000 32 -19.5391 2.00000 33 -19.5276 2.00000 34 -19.5131 2.00000 35 -19.4825 2.00000 36 -19.4784 2.00000 37 -19.2951 2.00000 38 -19.2749 2.00000 39 -19.2371 2.00000 40 -19.2160 2.00000 41 -19.2143 2.00000 42 -19.2051 2.00000 43 -19.1894 2.00000 44 -19.1800 2.00000 45 -19.1721 2.00000 46 -19.1700 2.00000 47 -19.1088 2.00000 48 -19.0969 2.00000 49 -19.0863 2.00000 50 -19.0686 2.00000 51 -18.9759 2.00000 52 -18.9386 2.00000 53 -18.9356 2.00000 54 -18.9289 2.00000 55 -18.8936 2.00000 56 -18.8749 2.00000 57 -18.8730 2.00000 58 -18.8710 2.00000 59 -18.8238 2.00000 60 -18.8070 2.00000 61 -18.7696 2.00000 62 -18.7492 2.00000 63 -13.4258 2.00000 64 -13.4247 2.00000 65 -12.8475 2.00000 66 -12.8426 2.00000 67 -12.7852 2.00000 68 -12.7823 2.00000 69 -12.7057 2.00000 70 -12.7010 2.00000 71 -11.4852 2.00000 72 -11.4849 2.00000 73 -11.4778 2.00000 74 -11.4742 2.00000 75 -11.4485 2.00000 76 -11.4483 2.00000 77 -11.1882 2.00000 78 -11.1842 2.00000 79 -11.1637 2.00000 80 -11.1600 2.00000 81 -11.1553 2.00000 82 -11.1523 2.00000 83 -11.1313 2.00000 84 -11.1226 2.00000 85 -11.0971 2.00000 86 -11.0940 2.00000 87 -11.0669 2.00000 88 -11.0617 2.00000 89 -11.0437 2.00000 90 -11.0392 2.00000 91 -11.0391 2.00000 92 -11.0373 2.00000 93 -11.0269 2.00000 94 -11.0239 2.00000 95 -9.4423 2.00000 96 -9.2459 2.00000 97 -9.2334 2.00000 98 -9.0981 2.00000 99 -9.0630 2.00000 100 -8.9229 2.00000 101 -8.9126 2.00000 102 -8.7339 2.00000 103 -8.0293 2.00000 104 -7.9585 2.00000 105 -7.9187 2.00000 106 -7.7243 2.00000 107 -7.6929 2.00000 108 -7.6875 2.00000 109 -7.6215 2.00000 110 -7.5972 2.00000 111 -7.5695 2.00000 112 -7.4962 2.00000 113 -7.4883 2.00000 114 -7.4389 2.00000 115 -7.4296 2.00000 116 -7.3981 2.00000 117 -7.3873 2.00000 118 -7.3087 2.00000 119 -7.3022 2.00000 120 -7.2851 2.00000 121 -7.2826 2.00000 122 -7.2150 2.00000 123 -7.1819 2.00000 124 -7.1083 2.00000 125 -7.0508 2.00000 126 -6.9298 2.00000 127 -6.8925 2.00000 128 -6.8851 2.00000 129 -6.7780 2.00000 130 -6.7712 2.00000 131 -6.6887 2.00000 132 -6.6385 2.00000 133 -6.6209 2.00000 134 -6.6197 2.00000 135 -6.5248 2.00000 136 -6.5068 2.00000 137 -6.3611 2.00000 138 -6.3124 2.00000 139 -6.3100 2.00000 140 -6.3038 2.00000 141 -6.2722 2.00000 142 -6.1813 2.00000 143 -6.1442 2.00000 144 -6.1317 2.00000 145 -5.9682 2.00000 146 -5.9231 2.00000 147 -5.7422 2.00000 148 -5.7349 2.00000 149 -5.3335 2.00000 150 -5.2240 2.00000 151 -5.1867 2.00000 152 -5.1335 2.00000 153 -4.9431 2.00000 154 -4.9134 2.00000 155 -4.8399 2.00000 156 -4.7977 2.00000 157 -4.7890 2.00000 158 -4.6546 2.00000 159 -4.6068 2.00000 160 -4.5671 2.00000 161 -4.5608 2.00000 162 -4.5514 2.00000 163 -4.4641 2.00000 164 -4.4009 2.00000 165 -4.3141 2.00000 166 -4.3010 2.00000 167 -4.2286 2.00000 168 -4.2063 2.00000 169 -3.8168 2.00000 170 -3.8033 2.00000 171 -3.7779 2.00000 172 -3.6317 2.00000 173 -3.6190 2.00000 174 -3.5666 2.00000 175 -3.4886 2.00000 176 -3.4407 2.00000 177 -3.3879 2.00000 178 -3.3854 2.00000 179 -3.3508 2.00000 180 -3.3452 2.00000 181 -3.3238 2.00000 182 -3.2745 2.00000 183 -3.2378 2.00000 184 -3.2175 2.00000 185 -3.1810 2.00000 186 -3.1729 2.00000 187 -3.1663 2.00000 188 -3.1305 2.00000 189 -3.1127 2.00000 190 -3.0992 2.00000 191 -3.0888 2.00000 192 -3.0479 2.00000 193 -3.0443 2.00000 194 -2.9843 2.00000 195 -2.9621 2.00000 196 -2.9498 2.00000 197 -2.8860 2.00000 198 -2.8369 2.00000 199 -2.8034 2.00000 200 -2.7735 2.00000 201 -2.7341 2.00000 202 -2.7207 2.00000 203 -2.6376 2.00000 204 -2.6335 2.00000 205 -2.6167 2.00000 206 -2.5707 2.00000 207 -2.5415 2.00000 208 -2.5300 2.00000 209 -2.4388 2.00000 210 -2.3576 2.00000 211 -2.3094 2.00000 212 -2.2964 2.00000 213 -2.2697 2.00000 214 -2.2459 2.00000 215 -2.1976 2.00000 216 -2.1691 2.00000 217 -2.1681 2.00000 218 -2.0449 2.00000 219 -2.0074 2.00000 220 -2.0024 2.00000 221 -1.9725 2.00000 222 -1.9607 2.00000 223 -1.8989 2.00000 224 -1.7904 2.00000 225 -1.7846 2.00000 226 -1.7641 2.00000 227 -1.7555 2.00000 228 -1.7361 2.00000 229 -1.5544 2.00000 230 -1.5413 2.00000 231 -1.5328 2.00000 232 -1.5239 2.00000 233 -1.4765 2.00000 234 -1.4759 2.00000 235 -1.4283 2.00000 236 -1.3975 2.00000 237 -1.3335 2.00000 238 -1.3064 2.00000 239 -1.2587 2.00000 240 -1.2450 2.00000 241 -1.2180 2.00000 242 -1.2095 2.00000 243 -1.1753 2.00000 244 -1.1622 2.00000 245 -1.1408 2.00000 246 -1.1288 2.00000 247 -1.0724 2.00000 248 -1.0609 2.00000 249 -1.0411 2.00000 250 -1.0088 2.00000 251 -1.0018 2.00000 252 -1.0013 2.00000 253 -0.9503 2.00000 254 -0.9486 2.00000 255 -0.9265 2.00000 256 -0.9181 2.00000 257 -0.9176 2.00000 258 -0.9116 2.00000 259 -0.8863 2.00000 260 -0.8590 2.00000 261 -0.8585 2.00000 262 -0.8568 2.00000 263 -0.8566 2.00000 264 -0.8246 2.00000 265 -0.8087 2.00000 266 -0.7857 2.00000 267 -0.7525 2.00000 268 -0.7523 2.00000 269 -0.7274 2.00000 270 -0.7183 2.00000 271 -0.7069 2.00000 272 -0.6653 2.00000 273 -0.6531 2.00000 274 -0.6503 2.00000 275 -0.6309 2.00000 276 -0.5985 2.00000 277 -0.5563 2.00000 278 -0.4938 2.00000 279 -0.3536 2.00000 280 -0.3499 2.00000 281 5.4932 0.00000 282 5.7113 0.00000 283 5.9521 0.00000 284 5.9986 0.00000 285 6.0532 0.00000 286 6.2139 0.00000 287 6.3679 0.00000 288 6.7051 0.00000 289 6.9935 0.00000 290 7.0133 0.00000 291 7.1671 0.00000 292 7.2176 0.00000 293 7.2449 0.00000 294 7.3003 0.00000 295 7.3309 0.00000 296 7.3755 0.00000 297 7.4022 0.00000 298 7.4077 0.00000 299 7.4514 0.00000 300 7.5754 0.00000 301 7.6160 0.00000 302 7.6572 0.00000 303 7.7581 0.00000 304 7.7675 0.00000 305 7.7809 0.00000 306 7.8381 0.00000 307 7.8812 0.00000 308 7.8813 0.00000 309 7.9093 0.00000 310 7.9889 0.00000 311 8.0041 0.00000 312 8.0575 0.00000 313 8.0719 0.00000 314 8.1224 0.00000 315 8.1356 0.00000 316 8.1459 0.00000 317 8.1562 0.00000 318 8.2189 0.00000 319 8.2416 0.00000 320 8.2733 0.00000 321 8.2996 0.00000 322 8.3378 0.00000 323 8.3761 0.00000 324 8.3918 0.00000 325 8.4120 0.00000 326 8.4341 0.00000 327 8.4726 0.00000 328 8.5505 0.00000 329 8.5687 0.00000 330 8.5967 0.00000 331 8.6110 0.00000 332 8.6540 0.00000 333 8.7068 0.00000 334 8.7637 0.00000 335 8.7793 0.00000 336 8.7895 0.00000 337 8.7943 0.00000 338 8.8522 0.00000 339 8.8687 0.00000 340 8.8910 0.00000 341 8.9055 0.00000 342 8.9164 0.00000 343 8.9216 0.00000 344 9.0495 0.00000 345 9.0612 0.00000 346 9.1091 0.00000 347 9.1699 0.00000 348 9.2124 0.00000 349 9.2352 0.00000 350 9.2508 0.00000 351 9.2520 0.00000 352 9.2676 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.156 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.156 -2.163 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.721 0.000 -0.000 -16.476 0.000 -0.000 -0.001 -0.001 0.000 -16.724 0.001 0.000 -16.479 0.001 -0.001 -0.001 -0.000 0.001 -16.723 -0.000 0.001 -16.478 0.000 0.000 -16.476 0.000 -0.000 -16.227 0.000 -0.000 -0.001 -0.001 0.000 -16.479 0.001 0.000 -16.229 0.001 -0.001 -0.001 -0.000 0.001 -16.478 -0.000 0.001 -16.228 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.001 -0.006 0.225 0.000 0.086 0.014 0.000 -0.074 0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.416 0.000 0.000 -1.387 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.018 0.086 0.000 3.227 0.002 0.000 -1.235 0.008 0.000 0.000 0.033 -0.013 -0.004 -0.025 0.014 0.000 0.002 3.338 0.000 0.008 -1.329 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.387 0.000 0.000 1.369 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.074 0.000 -1.235 0.008 0.000 1.254 -0.018 0.000 0.000 -0.027 0.014 0.004 0.026 0.000 0.000 0.008 -1.329 0.000 -0.018 1.330 0.000 0.000 0.013 0.008 0.013 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.033 -0.018 0.000 -0.027 0.013 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.000 0.000 -0.004 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2997799 Edisp (eV): -12.72560 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.75831 1160.75831 1160.75831 Ewald -5437.13479 -8341.69929 -7281.39804 -0.00000 0.00000 402.15210 Hartree 5823.45196 3862.60338 4337.60648 -0.00001 -0.00001 268.56459 E(xc) -2509.61359 -2514.11362 -2510.72534 0.00015 0.00003 1.26307 Local -8677.82259 -4020.43990 -5349.13246 0.00178 0.00002 -647.93300 n-local -688.28785 -696.64969 -688.25843 -0.01449 -0.00016 -1.80000 augment 157.24497 170.43478 155.96153 -0.00143 -0.00019 -0.60656 Kinetic 10184.37795 10393.87178 10187.68039 0.06276 0.00123 -22.22025 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83680 -14.94231 -13.60893 -0.00000 0.00000 0.35503 ------------------------------------------------------------------------------------- Total -0.86242 -0.17655 -1.11648 0.00000 0.00000 -0.22502 in kB -0.92885 -0.19015 -1.20248 0.00000 0.00000 -0.24235 external pressure = -0.77 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.59 direct lattice vectors reciprocal lattice vectors 19.742298090 0.000000000 -0.104419839 0.050677182 -0.062547588 0.004635372 9.871149045 7.993913395 -0.052209920 0.000000000 0.125095176 0.000000000 -0.862598116 0.000000000 9.430535621 0.000561124 0.000000000 0.106089841 length of vectors 19.742574234 12.702163623 9.469903780 0.080634138 0.125095176 0.106091325 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.815E-05 0.483E+02 0.127E+03 0.130E-10 -.489E+02 0.582E+00 0.000E+00 0.502E+00 -.323E-02 -.295E-06 0.802E-03 0.127E+03 -.815E-05 -.483E+02 -.127E+03 -.370E-11 0.489E+02 -.582E+00 0.000E+00 -.502E+00 0.323E-02 0.295E-06 -.802E-03 -.133E+03 0.262E-05 0.599E+02 0.132E+03 -.157E-10 -.600E+02 0.600E+00 0.000E+00 0.136E+00 -.596E-02 -.385E-07 0.387E-02 0.133E+03 -.262E-05 -.599E+02 -.132E+03 0.280E-10 0.600E+02 -.600E+00 0.000E+00 -.136E+00 0.596E-02 0.385E-07 -.387E-02 -.346E+02 -.779E+02 -.640E+02 0.341E+02 0.773E+02 0.645E+02 0.484E+00 0.574E+00 -.449E+00 -.496E-03 -.485E-03 -.496E-02 0.346E+02 -.779E+02 0.640E+02 -.341E+02 0.773E+02 -.645E+02 -.484E+00 0.574E+00 0.449E+00 0.496E-03 -.485E-03 0.496E-02 0.346E+02 0.779E+02 0.640E+02 -.341E+02 -.773E+02 -.645E+02 -.484E+00 -.574E+00 0.449E+00 0.496E-03 0.485E-03 0.496E-02 -.346E+02 0.779E+02 -.640E+02 0.341E+02 -.773E+02 0.645E+02 0.484E+00 -.574E+00 -.449E+00 -.496E-03 0.485E-03 -.496E-02 -.777E-12 -.603E-14 -.218E-11 0.753E-11 -.829E-11 -.701E-11 -.237E-28 0.000E+00 0.126E-28 -.780E-12 -.895E-13 -.318E-12 0.634E-14 0.106E-12 0.269E-13 0.854E-12 0.110E-12 -.346E-12 0.947E-29 0.000E+00 0.126E-28 -.103E-11 0.211E-12 0.383E-12 -.367E-13 -.207E-13 -.235E-13 -.757E-12 -.700E-12 -.434E-12 -.316E-29 0.000E+00 0.000E+00 0.132E-12 -.706E-12 0.156E-12 -.477E-12 -.430E-12 0.186E-11 -.301E-12 0.561E-12 0.310E-12 0.126E-28 0.000E+00 0.757E-28 0.239E-12 0.121E-12 0.976E-13 -.148E+01 0.122E+01 0.238E+01 0.143E+01 -.109E+01 -.276E+01 0.511E-01 -.867E-01 0.345E+00 -.211E-03 -.874E-03 0.149E-02 0.148E+01 0.122E+01 -.238E+01 -.143E+01 -.109E+01 0.276E+01 -.511E-01 -.867E-01 -.345E+00 0.211E-03 -.874E-03 -.149E-02 0.148E+01 -.122E+01 -.238E+01 -.143E+01 0.109E+01 0.276E+01 -.511E-01 0.867E-01 -.345E+00 0.211E-03 0.874E-03 -.149E-02 -.148E+01 -.122E+01 0.238E+01 0.143E+01 0.109E+01 -.276E+01 0.511E-01 0.867E-01 0.345E+00 -.211E-03 0.874E-03 0.149E-02 -.526E+02 -.685E+00 -.339E+01 0.518E+02 -.104E+01 0.415E+01 0.936E+00 0.173E+01 -.731E+00 -.354E-02 -.207E-02 0.834E-04 0.526E+02 -.685E+00 0.339E+01 -.518E+02 -.104E+01 -.415E+01 -.936E+00 0.173E+01 0.731E+00 0.354E-02 -.207E-02 -.838E-04 0.526E+02 0.685E+00 0.339E+01 -.518E+02 0.104E+01 -.415E+01 -.936E+00 -.173E+01 0.731E+00 0.354E-02 0.207E-02 -.834E-04 -.526E+02 0.685E+00 -.339E+01 0.518E+02 0.104E+01 0.415E+01 0.936E+00 -.173E+01 -.731E+00 -.354E-02 0.207E-02 0.838E-04 0.497E+02 0.163E+01 0.110E+02 -.521E+02 -.394E+00 -.108E+02 0.232E+01 -.122E+01 -.150E+00 0.446E-02 -.229E-02 -.198E-03 -.497E+02 0.163E+01 -.110E+02 0.521E+02 -.394E+00 0.108E+02 -.232E+01 -.122E+01 0.150E+00 -.446E-02 -.229E-02 0.198E-03 -.497E+02 -.163E+01 -.110E+02 0.521E+02 0.394E+00 0.108E+02 -.232E+01 0.122E+01 0.150E+00 -.446E-02 0.229E-02 0.198E-03 0.497E+02 -.163E+01 0.110E+02 -.521E+02 0.394E+00 -.108E+02 0.232E+01 0.122E+01 -.150E+00 0.446E-02 0.229E-02 -.198E-03 0.113E+02 -.432E-05 -.549E+02 -.117E+02 -.486E-11 0.551E+02 0.394E+00 0.000E+00 -.202E+00 -.472E-02 0.929E-07 0.301E-02 -.113E+02 0.432E-05 0.549E+02 0.117E+02 0.635E-11 -.551E+02 -.394E+00 0.000E+00 0.202E+00 0.472E-02 -.929E-07 -.301E-02 0.334E+02 0.152E-05 0.732E+02 -.340E+02 -.325E-11 -.737E+02 0.628E+00 0.000E+00 0.554E+00 -.491E-02 -.267E-07 0.229E-02 -.334E+02 -.152E-05 -.732E+02 0.340E+02 0.463E-11 0.737E+02 -.628E+00 0.000E+00 -.554E+00 0.491E-02 0.267E-07 -.229E-02 0.192E+02 -.791E+02 0.291E+02 -.195E+02 0.792E+02 -.295E+02 0.329E+00 -.106E+00 0.302E+00 -.388E-02 0.240E-02 0.337E-03 -.192E+02 -.791E+02 -.291E+02 0.195E+02 0.792E+02 0.295E+02 -.329E+00 -.106E+00 -.302E+00 0.388E-02 0.240E-02 -.337E-03 -.192E+02 0.791E+02 -.291E+02 0.195E+02 -.792E+02 0.295E+02 -.329E+00 0.106E+00 -.302E+00 0.388E-02 -.240E-02 -.337E-03 0.192E+02 0.791E+02 0.291E+02 -.195E+02 -.792E+02 -.295E+02 0.329E+00 0.106E+00 0.302E+00 -.388E-02 -.240E-02 0.337E-03 0.250E+02 -.218E+03 0.965E+02 -.351E+02 0.253E+03 -.116E+03 0.102E+02 -.356E+02 0.197E+02 -.222E-02 -.259E-02 -.277E-02 -.250E+02 -.218E+03 -.965E+02 0.351E+02 0.253E+03 0.116E+03 -.102E+02 -.356E+02 -.197E+02 0.222E-02 -.259E-02 0.277E-02 -.250E+02 0.218E+03 -.965E+02 0.351E+02 -.253E+03 0.116E+03 -.102E+02 0.356E+02 -.197E+02 0.222E-02 0.259E-02 0.277E-02 0.250E+02 0.218E+03 0.965E+02 -.351E+02 -.253E+03 -.116E+03 0.102E+02 0.356E+02 0.197E+02 -.222E-02 0.259E-02 -.277E-02 0.805E+01 0.225E+03 0.112E+03 -.164E+02 -.262E+03 -.134E+03 0.839E+01 0.362E+02 0.219E+02 -.215E-02 -.325E-02 0.418E-02 -.805E+01 0.225E+03 -.112E+03 0.164E+02 -.262E+03 0.134E+03 -.839E+01 0.362E+02 -.219E+02 0.215E-02 -.325E-02 -.418E-02 -.805E+01 -.225E+03 -.112E+03 0.164E+02 0.262E+03 0.134E+03 -.839E+01 -.362E+02 -.219E+02 0.215E-02 0.325E-02 -.418E-02 0.805E+01 -.225E+03 0.112E+03 -.164E+02 0.262E+03 -.134E+03 0.839E+01 -.362E+02 0.219E+02 -.215E-02 0.325E-02 0.418E-02 0.360E+02 0.402E+01 -.233E+03 -.502E+02 -.500E+01 0.274E+03 0.142E+02 0.979E+00 -.415E+02 -.524E-03 -.332E-02 0.154E-03 -.360E+02 0.402E+01 0.233E+03 0.502E+02 -.500E+01 -.274E+03 -.142E+02 0.979E+00 0.415E+02 0.524E-03 -.332E-02 -.154E-03 -.360E+02 -.402E+01 0.233E+03 0.502E+02 0.500E+01 -.274E+03 -.142E+02 -.979E+00 0.415E+02 0.524E-03 0.332E-02 -.154E-03 0.360E+02 -.402E+01 -.233E+03 -.502E+02 0.500E+01 0.274E+03 0.142E+02 -.979E+00 -.415E+02 -.524E-03 0.332E-02 0.154E-03 -.105E+02 -.201E+03 0.105E+03 0.213E+01 0.235E+03 -.123E+03 0.842E+01 -.340E+02 0.176E+02 -.634E-03 -.283E-02 0.206E-02 0.105E+02 -.201E+03 -.105E+03 -.213E+01 0.235E+03 0.123E+03 -.842E+01 -.340E+02 -.176E+02 0.634E-03 -.283E-02 -.206E-02 0.105E+02 0.201E+03 -.105E+03 -.213E+01 -.235E+03 0.123E+03 -.842E+01 0.340E+02 -.176E+02 0.634E-03 0.283E-02 -.206E-02 -.105E+02 0.201E+03 0.105E+03 0.213E+01 -.235E+03 -.123E+03 0.842E+01 0.340E+02 0.176E+02 -.634E-03 0.283E-02 0.206E-02 0.140E+02 0.196E+03 0.107E+03 -.249E+02 -.228E+03 -.125E+03 0.109E+02 0.324E+02 0.174E+02 -.335E-02 0.105E-02 0.309E-02 -.140E+02 0.196E+03 -.107E+03 0.249E+02 -.228E+03 0.125E+03 -.109E+02 0.324E+02 -.174E+02 0.335E-02 0.105E-02 -.309E-02 -.140E+02 -.196E+03 -.107E+03 0.249E+02 0.228E+03 0.125E+03 -.109E+02 -.324E+02 -.174E+02 0.335E-02 -.105E-02 -.309E-02 0.140E+02 -.196E+03 0.107E+03 -.249E+02 0.228E+03 -.125E+03 0.109E+02 -.324E+02 0.174E+02 -.335E-02 -.105E-02 0.309E-02 0.284E+02 -.231E+01 -.220E+03 -.409E+02 0.310E+01 0.259E+03 0.126E+02 -.762E+00 -.389E+02 -.627E-02 -.368E-02 0.561E-02 -.284E+02 -.231E+01 0.220E+03 0.409E+02 0.310E+01 -.259E+03 -.126E+02 -.762E+00 0.389E+02 0.627E-02 -.368E-02 -.561E-02 -.284E+02 0.231E+01 0.220E+03 0.409E+02 -.310E+01 -.259E+03 -.126E+02 0.762E+00 0.389E+02 0.627E-02 0.368E-02 -.561E-02 0.284E+02 0.231E+01 -.220E+03 -.409E+02 -.310E+01 0.259E+03 0.126E+02 0.762E+00 -.389E+02 -.627E-02 0.368E-02 0.561E-02 -.246E+03 -.500E+02 -.111E+02 0.287E+03 0.566E+02 0.151E+02 -.404E+02 -.661E+01 -.395E+01 -.866E-02 -.772E-03 0.217E-02 0.246E+03 -.500E+02 0.111E+02 -.287E+03 0.566E+02 -.151E+02 0.404E+02 -.661E+01 0.395E+01 0.866E-02 -.772E-03 -.218E-02 0.246E+03 0.500E+02 0.111E+02 -.287E+03 -.566E+02 -.151E+02 0.404E+02 0.661E+01 0.395E+01 0.866E-02 0.772E-03 -.217E-02 -.246E+03 0.500E+02 -.111E+02 0.287E+03 -.566E+02 0.151E+02 -.404E+02 0.661E+01 -.395E+01 -.866E-02 0.772E-03 0.218E-02 -.272E+03 0.188E+02 -.111E+01 0.319E+03 -.204E+02 0.193E+01 -.470E+02 0.160E+01 -.850E+00 0.156E-02 -.279E-02 0.881E-03 0.272E+03 0.188E+02 0.111E+01 -.319E+03 -.204E+02 -.193E+01 0.470E+02 0.160E+01 0.850E+00 -.156E-02 -.279E-02 -.881E-03 0.272E+03 -.188E+02 0.111E+01 -.319E+03 0.204E+02 -.193E+01 0.470E+02 -.160E+01 0.850E+00 -.156E-02 0.279E-02 -.881E-03 -.272E+03 -.188E+02 -.111E+01 0.319E+03 0.204E+02 0.193E+01 -.470E+02 -.160E+01 -.850E+00 0.156E-02 0.279E-02 0.881E-03 -.734E+01 -.216E-05 -.117E+03 -.701E+01 -.435E-11 0.845E+02 0.143E+02 0.000E+00 0.325E+02 -.173E-02 0.108E-06 0.218E-02 0.734E+01 0.216E-05 0.117E+03 0.701E+01 0.782E-12 -.845E+02 -.143E+02 0.000E+00 -.325E+02 0.173E-02 -.108E-06 -.218E-02 -.140E+01 0.492E-05 -.105E+03 -.210E+01 -.428E-11 0.716E+02 0.354E+01 0.000E+00 0.331E+02 -.423E-02 0.147E-06 -.757E-02 0.140E+01 -.492E-05 0.105E+03 0.210E+01 -.922E-11 -.716E+02 -.354E+01 0.000E+00 -.331E+02 0.423E-02 -.147E-06 0.757E-02 0.221E+02 0.529E+02 0.179E+00 -.281E+02 -.204E+02 -.933E+01 0.607E+01 -.326E+02 0.918E+01 0.296E-02 -.323E-03 0.150E-02 -.221E+02 0.529E+02 -.179E+00 0.281E+02 -.204E+02 0.933E+01 -.607E+01 -.326E+02 -.918E+01 -.296E-02 -.324E-03 -.150E-02 -.221E+02 -.529E+02 -.179E+00 0.281E+02 0.204E+02 0.933E+01 -.607E+01 0.326E+02 -.918E+01 -.296E-02 0.323E-03 -.150E-02 0.221E+02 -.529E+02 0.179E+00 -.281E+02 0.204E+02 -.933E+01 0.607E+01 0.326E+02 0.918E+01 0.296E-02 0.324E-03 0.150E-02 0.201E+02 -.109E+03 0.143E+03 -.567E+02 0.103E+03 -.159E+03 0.366E+02 0.584E+01 0.162E+02 0.301E-02 -.104E-02 0.341E-02 -.201E+02 -.109E+03 -.143E+03 0.567E+02 0.103E+03 0.159E+03 -.366E+02 0.584E+01 -.162E+02 -.301E-02 -.104E-02 -.341E-02 -.201E+02 0.109E+03 -.143E+03 0.567E+02 -.103E+03 0.159E+03 -.366E+02 -.584E+01 -.162E+02 -.301E-02 0.104E-02 -.341E-02 0.201E+02 0.109E+03 0.143E+03 -.567E+02 -.103E+03 -.159E+03 0.366E+02 -.584E+01 0.162E+02 0.301E-02 0.104E-02 0.341E-02 0.242E+02 0.112E+03 0.925E+02 -.613E+02 -.101E+03 -.926E+02 0.371E+02 -.111E+02 0.152E+00 -.241E-02 0.266E-02 -.137E-01 -.242E+02 0.112E+03 -.925E+02 0.613E+02 -.101E+03 0.926E+02 -.371E+02 -.111E+02 -.152E+00 0.241E-02 0.266E-02 0.137E-01 -.242E+02 -.112E+03 -.925E+02 0.613E+02 0.101E+03 0.926E+02 -.371E+02 0.111E+02 -.152E+00 0.241E-02 -.266E-02 0.137E-01 0.242E+02 -.112E+03 0.925E+02 -.613E+02 0.101E+03 -.926E+02 0.371E+02 0.111E+02 0.152E+00 -.241E-02 -.266E-02 -.137E-01 -.186E+02 0.339E+02 -.290E+02 0.397E+02 -.119E+02 0.418E+02 -.211E+02 -.221E+02 -.128E+02 -.384E-02 -.373E-02 0.459E-02 0.186E+02 0.339E+02 0.290E+02 -.397E+02 -.119E+02 -.418E+02 0.211E+02 -.221E+02 0.128E+02 0.384E-02 -.373E-02 -.459E-02 0.186E+02 -.339E+02 0.290E+02 -.397E+02 0.119E+02 -.418E+02 0.211E+02 0.221E+02 0.128E+02 0.384E-02 0.373E-02 -.459E-02 -.186E+02 -.339E+02 -.290E+02 0.397E+02 0.119E+02 0.418E+02 -.211E+02 0.221E+02 -.128E+02 -.384E-02 0.373E-02 0.459E-02 0.362E+02 -.641E-05 -.482E+02 -.645E+02 0.136E-11 0.255E+02 0.283E+02 0.000E+00 0.226E+02 0.463E-02 0.126E-06 -.767E-02 -.362E+02 0.641E-05 0.482E+02 0.645E+02 -.327E-11 -.255E+02 -.283E+02 0.000E+00 -.226E+02 -.463E-02 -.126E-06 0.767E-02 -.725E+02 -.821E-05 -.356E+02 0.804E+02 -.968E-12 0.371E+02 -.787E+01 0.000E+00 -.138E+01 -.669E-03 0.349E-07 0.312E-03 0.725E+02 0.821E-05 0.356E+02 -.804E+02 0.517E-12 -.371E+02 0.787E+01 0.000E+00 0.138E+01 0.669E-03 -.349E-07 -.312E-03 0.311E+02 -.298E-06 -.922E+02 -.350E+02 -.256E-12 0.996E+02 0.393E+01 0.000E+00 -.747E+01 -.322E-03 -.223E-07 0.893E-03 -.311E+02 0.298E-06 0.922E+02 0.350E+02 0.108E-13 -.996E+02 -.393E+01 0.000E+00 0.747E+01 0.322E-03 0.223E-07 -.893E-03 -.527E+02 -.132E-07 -.393E+02 0.594E+02 -.206E-12 0.423E+02 -.670E+01 0.000E+00 -.295E+01 -.820E-03 0.415E-08 -.104E-02 0.527E+02 0.132E-07 0.393E+02 -.594E+02 -.814E-12 -.423E+02 0.670E+01 0.000E+00 0.295E+01 0.820E-03 -.415E-08 0.104E-02 0.493E+02 0.240E-05 -.875E+02 -.546E+02 -.490E-12 0.942E+02 0.531E+01 0.000E+00 -.656E+01 -.630E-04 0.404E-07 -.104E-02 -.493E+02 -.240E-05 0.875E+02 0.546E+02 -.119E-11 -.942E+02 -.531E+01 0.000E+00 0.656E+01 0.630E-04 -.404E-07 0.104E-02 -.364E+02 0.277E+02 -.479E+02 0.409E+02 -.297E+02 0.530E+02 -.442E+01 0.196E+01 -.511E+01 -.219E-03 -.619E-04 -.602E-03 0.364E+02 0.277E+02 0.479E+02 -.409E+02 -.297E+02 -.530E+02 0.442E+01 0.196E+01 0.511E+01 0.219E-03 -.620E-04 0.602E-03 0.364E+02 -.277E+02 0.479E+02 -.409E+02 0.297E+02 -.530E+02 0.442E+01 -.196E+01 0.511E+01 0.219E-03 0.619E-04 0.602E-03 -.364E+02 -.277E+02 -.479E+02 0.409E+02 0.297E+02 0.530E+02 -.442E+01 -.196E+01 -.511E+01 -.219E-03 0.620E-04 -.602E-03 0.388E+02 0.660E+02 0.211E+02 -.428E+02 -.722E+02 -.231E+02 0.400E+01 0.616E+01 0.203E+01 -.962E-03 -.646E-03 -.324E-03 -.388E+02 0.660E+02 -.211E+02 0.428E+02 -.722E+02 0.231E+02 -.400E+01 0.616E+01 -.203E+01 0.962E-03 -.646E-03 0.324E-03 -.388E+02 -.660E+02 -.211E+02 0.428E+02 0.722E+02 0.231E+02 -.400E+01 -.616E+01 -.203E+01 0.962E-03 0.646E-03 0.324E-03 0.388E+02 -.660E+02 0.211E+02 -.428E+02 0.722E+02 -.231E+02 0.400E+01 -.616E+01 0.203E+01 -.962E-03 0.646E-03 -.324E-03 -.615E+02 -.174E+02 0.485E+02 0.685E+02 0.169E+02 -.525E+02 -.688E+01 0.573E+00 0.399E+01 -.202E-03 -.175E-03 0.313E-03 0.615E+02 -.174E+02 -.485E+02 -.685E+02 0.169E+02 0.525E+02 0.688E+01 0.573E+00 -.399E+01 0.202E-03 -.175E-03 -.313E-03 0.615E+02 0.174E+02 -.485E+02 -.685E+02 -.169E+02 0.525E+02 0.688E+01 -.573E+00 -.399E+01 0.202E-03 0.175E-03 -.313E-03 -.615E+02 0.174E+02 0.485E+02 0.685E+02 -.169E+02 -.525E+02 -.688E+01 -.573E+00 0.399E+01 -.202E-03 0.175E-03 0.313E-03 -.232E+02 -.460E+02 -.241E+02 0.250E+02 0.495E+02 0.309E+02 -.173E+01 -.357E+01 -.676E+01 -.146E-03 0.965E-04 0.961E-03 0.232E+02 -.460E+02 0.241E+02 -.250E+02 0.495E+02 -.309E+02 0.173E+01 -.357E+01 0.676E+01 0.146E-03 0.965E-04 -.961E-03 0.232E+02 0.460E+02 0.241E+02 -.250E+02 -.495E+02 -.309E+02 0.173E+01 0.357E+01 0.676E+01 0.146E-03 -.965E-04 -.961E-03 -.232E+02 0.460E+02 -.241E+02 0.250E+02 -.495E+02 0.309E+02 -.173E+01 0.357E+01 -.676E+01 -.146E-03 -.965E-04 0.961E-03 -.491E+02 0.231E+02 0.644E+02 0.543E+02 -.228E+02 -.710E+02 -.515E+01 -.402E+00 0.658E+01 -.118E-02 -.684E-04 -.256E-03 0.491E+02 0.231E+02 -.644E+02 -.543E+02 -.228E+02 0.710E+02 0.515E+01 -.402E+00 -.658E+01 0.118E-02 -.684E-04 0.256E-03 0.491E+02 -.231E+02 -.644E+02 -.543E+02 0.228E+02 0.710E+02 0.515E+01 0.402E+00 -.658E+01 0.118E-02 0.684E-04 0.256E-03 -.491E+02 -.231E+02 0.644E+02 0.543E+02 0.228E+02 -.710E+02 -.515E+01 0.402E+00 0.658E+01 -.118E-02 0.684E-04 -.256E-03 -.351E+02 0.547E+02 -.236E+02 0.384E+02 -.592E+02 0.294E+02 -.325E+01 0.449E+01 -.588E+01 -.444E-03 -.207E-03 -.840E-03 0.351E+02 0.547E+02 0.236E+02 -.384E+02 -.592E+02 -.294E+02 0.325E+01 0.449E+01 0.588E+01 0.444E-03 -.207E-03 0.840E-03 0.351E+02 -.547E+02 0.236E+02 -.384E+02 0.592E+02 -.294E+02 0.325E+01 -.449E+01 0.588E+01 0.444E-03 0.207E-03 0.840E-03 -.351E+02 -.547E+02 -.236E+02 0.384E+02 0.592E+02 0.294E+02 -.325E+01 -.449E+01 -.588E+01 -.444E-03 0.207E-03 -.840E-03 -.282E+01 0.800E+02 -.284E+01 0.351E+01 -.876E+02 0.222E+01 -.729E+00 0.763E+01 0.622E+00 -.515E-03 -.296E-03 0.332E-03 0.282E+01 0.800E+02 0.284E+01 -.351E+01 -.876E+02 -.222E+01 0.729E+00 0.763E+01 -.622E+00 0.515E-03 -.296E-03 -.332E-03 0.282E+01 -.800E+02 0.284E+01 -.351E+01 0.876E+02 -.222E+01 0.729E+00 -.763E+01 -.622E+00 0.515E-03 0.296E-03 -.332E-03 -.282E+01 -.800E+02 -.284E+01 0.351E+01 0.876E+02 0.222E+01 -.729E+00 -.763E+01 0.622E+00 -.515E-03 0.296E-03 0.332E-03 0.451E+02 -.105E+02 0.207E+02 -.518E+02 0.122E+02 -.245E+02 0.669E+01 -.176E+01 0.374E+01 -.111E-02 -.230E-03 0.364E-03 -.451E+02 -.105E+02 -.207E+02 0.518E+02 0.122E+02 0.245E+02 -.669E+01 -.176E+01 -.374E+01 0.111E-02 -.230E-03 -.364E-03 -.451E+02 0.105E+02 -.207E+02 0.518E+02 -.122E+02 0.245E+02 -.669E+01 0.176E+01 -.374E+01 0.111E-02 0.230E-03 -.364E-03 0.451E+02 0.105E+02 0.207E+02 -.518E+02 -.122E+02 -.245E+02 0.669E+01 0.176E+01 0.374E+01 -.111E-02 0.230E-03 0.364E-03 -.588E+02 -.494E-05 0.161E+02 0.658E+02 0.561E-12 -.185E+02 -.702E+01 0.000E+00 0.244E+01 0.114E-03 0.520E-08 -.550E-03 0.588E+02 0.494E-05 -.161E+02 -.658E+02 -.709E-12 0.185E+02 0.702E+01 0.000E+00 -.244E+01 -.114E-03 -.520E-08 0.550E-03 0.132E+02 -.105E-05 -.787E+02 -.136E+02 0.433E-12 0.868E+02 0.387E+00 0.000E+00 -.808E+01 -.728E-04 -.337E-07 0.275E-03 -.132E+02 0.105E-05 0.787E+02 0.136E+02 0.606E-14 -.868E+02 -.387E+00 0.000E+00 0.808E+01 0.728E-04 0.337E-07 -.275E-03 ----------------------------------------------------------------------------------------------- 0.290E-10 -.716E-10 -.264E-09 0.158E-12 0.791E-13 0.952E-12 -.311E-13 0.888E-15 0.302E-13 -.286E-10 -.552E-11 0.140E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38659 0.00000 3.90897 -0.002716 0.000000 -0.004466 5.49311 0.00000 5.41714 0.002716 0.000000 0.004466 2.97483 0.00000 8.72944 -0.003034 0.000000 0.005368 15.90487 0.00000 0.59668 0.003034 0.000000 -0.005368 22.86715 4.95682 7.82385 -0.002347 0.003008 -0.001925 15.75485 4.95682 1.39784 0.002347 0.003008 0.001925 5.88370 3.03709 1.45005 0.002347 -0.003008 0.001925 12.99600 3.03709 7.87606 -0.002347 -0.003008 -0.001925 9.43985 0.00000 4.66306 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.50428 3.99696 4.68916 -0.000000 0.000000 -0.000000 14.37542 3.99696 4.63695 -0.000000 0.000000 -0.000000 19.55819 4.00114 2.21817 -0.006406 0.018596 -0.022695 19.06380 4.00114 7.00353 0.006406 0.018596 0.022695 9.19266 3.99277 7.05574 0.006406 -0.018596 0.022695 9.68704 3.99277 2.27038 -0.006406 -0.018596 -0.022695 21.20297 5.27936 4.75509 0.027443 -0.005491 0.045601 17.41903 5.27936 4.46661 -0.027443 -0.005491 -0.045601 7.54788 2.71455 4.51882 -0.027443 0.005491 -0.045601 11.33182 2.71455 4.80730 0.027443 0.005491 0.045601 16.94917 2.72797 9.22886 -0.053970 0.003586 -0.034139 21.67283 2.72797 -0.00716 0.053970 0.003586 0.034139 11.80168 5.26594 0.04505 0.053970 -0.003586 0.034139 7.07802 5.26594 9.28107 -0.053970 -0.003586 -0.034139 3.88332 0.00000 2.51426 -0.004129 0.000000 0.016924 14.99638 0.00000 6.81186 0.004129 0.000000 -0.016924 2.23855 0.00000 5.67616 -0.003120 0.000000 0.006095 16.64115 0.00000 3.64996 0.003120 0.000000 -0.006095 23.24569 6.20120 1.18159 0.008844 0.002853 0.002889 15.37631 6.20120 8.04010 -0.008844 0.002853 -0.002889 5.50516 1.79272 8.09231 -0.008844 -0.002853 -0.002889 13.37454 1.79272 1.23380 0.008844 -0.002853 0.002889 20.34140 3.85491 8.57414 0.009366 0.010698 0.007787 18.28060 3.85491 0.64756 -0.009366 0.010698 -0.007787 8.40945 4.13900 0.69977 -0.009366 -0.010698 -0.007787 10.47025 4.13900 8.62635 0.009366 -0.010698 0.007787 20.79821 4.15197 3.88349 -0.026249 0.022392 0.029390 17.82379 4.15197 5.33820 0.026249 0.022392 -0.029390 7.95264 3.84194 5.39041 0.026249 -0.022392 -0.029390 10.92706 3.84194 3.93570 -0.026249 -0.022392 0.029390 20.62399 5.11503 6.10259 -0.016548 0.012200 -0.078663 17.99801 5.11503 3.11911 0.016548 0.012200 0.078663 8.12686 2.87888 3.17132 0.016548 -0.012200 0.078663 10.75284 2.87888 6.15480 -0.016548 -0.012200 -0.078663 20.75921 6.57778 4.13942 -0.028716 -0.029106 0.018481 17.86279 6.57778 5.08227 0.028716 -0.029106 -0.018481 7.99164 1.41613 5.13448 0.028716 0.029106 -0.018481 10.88806 1.41613 4.19163 -0.028716 0.029106 0.018481 20.29009 1.44024 8.83743 -0.001728 -0.044335 -0.025637 18.33191 1.44024 0.38427 0.001728 -0.044335 0.025637 8.46076 6.55367 0.43648 0.001728 0.044335 0.025637 10.41894 6.55367 8.88964 -0.001728 0.044335 -0.025637 21.13804 2.91471 1.37504 0.022354 0.012228 -0.015933 17.48395 2.91471 7.84666 -0.022354 0.012228 0.015933 7.61280 5.07920 7.89887 -0.022354 -0.012228 0.015933 11.26690 5.07920 1.42725 0.022354 -0.012228 -0.015933 22.68870 5.35588 4.85964 0.026720 -0.006488 -0.006224 15.93330 5.35588 4.36206 -0.026720 -0.006488 0.006224 6.06215 2.63804 4.41427 -0.026720 0.006488 0.006224 12.81755 2.63804 4.91185 0.026720 0.006488 -0.006224 3.40206 2.67518 0.11268 -0.097132 0.018537 -0.004464 15.47764 2.67518 9.21343 0.097132 0.018537 0.004464 25.34879 5.31873 9.16122 0.097132 -0.018537 0.004464 13.27321 5.31873 0.06047 -0.097132 -0.018537 -0.004464 0.72158 0.00000 1.94985 -0.035612 0.000000 0.027092 18.15812 0.00000 7.37627 0.035612 0.000000 -0.027092 9.97019 0.00000 6.62046 0.035720 0.000000 0.011634 8.90951 0.00000 2.70565 -0.035720 0.000000 -0.011634 3.58083 2.75576 6.07089 0.014204 -0.004853 -0.004708 15.29887 2.75576 3.25523 -0.014204 -0.004853 0.004708 25.17002 5.23815 3.20302 -0.014204 0.004853 0.004708 13.45198 5.23815 6.01868 0.014204 0.004853 -0.004708 20.26058 5.81028 1.50880 -0.046999 0.009929 0.035558 18.36142 5.81028 7.71290 0.046999 0.009929 -0.035558 8.49027 2.18363 7.76511 0.046999 -0.009929 -0.035558 10.38943 2.18363 1.56101 -0.046999 -0.009929 0.035558 19.74564 2.24103 6.14903 -0.003661 -0.014378 0.010873 18.87636 2.24103 3.07267 0.003661 -0.014378 -0.010873 9.00521 5.75288 3.12488 0.003661 0.014378 -0.010873 9.87449 5.75288 6.20124 -0.003661 0.014378 0.010873 3.60078 2.98590 3.15851 -0.050570 -0.001542 -0.020180 15.27892 2.98590 6.16760 0.050570 -0.001542 0.020180 25.15007 5.00801 6.11539 0.050570 0.001542 0.020180 13.47193 5.00801 3.10630 -0.050570 0.001542 -0.020180 12.22698 0.00000 7.92914 -0.003197 0.000000 0.002593 6.65272 0.00000 1.39697 0.003197 0.000000 -0.002593 1.68758 0.00000 2.13559 0.005532 0.000000 0.004719 17.19212 0.00000 7.19052 -0.005532 0.000000 -0.004719 0.27952 0.00000 2.81594 0.008958 0.000000 -0.021380 18.60018 0.00000 6.51017 -0.008958 0.000000 0.021380 10.87941 0.00000 7.03704 -0.008025 0.000000 -0.016228 8.00029 0.00000 2.28907 0.008025 0.000000 0.016228 9.36244 0.00000 7.37845 0.007883 0.000000 0.011235 9.51726 0.00000 1.94767 -0.007883 0.000000 -0.011235 4.20869 2.45319 6.79677 0.011972 -0.013979 0.006344 14.67101 2.45319 2.52935 -0.011972 -0.013979 -0.006344 24.54216 5.54073 2.47714 -0.011972 0.013979 -0.006344 14.07983 5.54073 6.74456 0.011972 0.013979 0.006344 3.07343 1.94144 5.81635 0.000538 0.000555 0.008523 15.80627 1.94144 3.50977 -0.000538 0.000555 -0.008523 25.67742 6.05247 3.45756 -0.000538 -0.000555 -0.008523 12.94457 6.05247 5.76414 0.000538 -0.000555 0.008523 21.12254 5.74225 1.03597 0.061432 0.005247 -0.016298 17.49946 5.74225 8.18573 -0.061432 0.005247 0.016298 7.62831 2.25166 8.23794 -0.061432 -0.005247 0.016298 11.25139 2.25166 1.08818 0.061432 -0.005247 -0.016298 20.49966 6.25685 2.35839 -0.010159 -0.004015 -0.013470 18.12234 6.25685 6.86331 0.010159 -0.004015 0.013470 8.25119 1.73706 6.91552 0.010159 0.004015 0.013470 10.62851 1.73706 2.41060 -0.010159 0.004015 -0.013470 20.36596 2.28103 5.39671 -0.001803 -0.010095 0.004472 18.25604 2.28103 3.82499 0.001803 -0.010095 -0.004472 8.38489 5.71288 3.87720 0.001803 0.010095 -0.004472 10.49481 5.71288 5.44892 -0.001803 0.010095 0.004472 20.16445 1.69400 6.85184 0.011086 0.015983 -0.047177 18.45755 1.69400 2.36986 -0.011086 0.015983 0.047177 8.58640 6.29991 2.42207 -0.011086 -0.015983 0.047177 10.29330 6.29991 6.90405 0.011086 -0.015983 -0.047177 3.68696 2.00314 3.07258 -0.008231 0.016388 0.008318 15.19274 2.00314 6.25353 0.008231 0.016388 -0.008318 25.06389 5.99077 6.20132 0.008231 -0.016388 -0.008318 13.55811 5.99077 3.02037 -0.008231 -0.016388 0.008318 22.49890 3.19399 2.58067 0.056496 -0.017099 0.032580 16.12310 3.19399 6.64102 -0.056496 -0.017099 -0.032580 6.25195 4.79992 6.69323 -0.056496 0.017099 -0.032580 12.62775 4.79992 2.63288 0.056496 0.017099 0.032580 13.17479 0.00000 7.63050 -0.014386 0.000000 -0.002324 5.70491 0.00000 1.69562 0.014386 0.000000 0.002324 12.20677 0.00000 8.91158 -0.001195 0.000000 -0.039625 6.67293 0.00000 0.41454 0.001195 0.000000 0.039625 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1993952375 eV energy without entropy= -689.1993952375 energy(sigma->0) = -689.19939524 d Force = 0.2505393E-03[-0.114E-02, 0.164E-02] d Energy = 0.4827207E-04 0.202E-03 d Force = 0.3608067E+01[ 0.360E+01, 0.361E+01] d Ewald = 0.1183860E+01 0.242E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3341537E-02 (-0.2945574E-01) number of electron 559.9999901 magnetization augmentation part 35.0982673 magnetization free energy = -0.676470457768E+03 energy without entropy= -0.676470457768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4467264E-03 (-0.6830573E-03) number of electron 559.9999901 magnetization augmentation part 35.1049851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0203 1.0203 free energy = -0.676470904495E+03 energy without entropy= -0.676470904495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5837189E-04 (-0.1900638E-04) number of electron 559.9999901 magnetization augmentation part 35.1066528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5344 1.0732 1.9957 free energy = -0.676470846123E+03 energy without entropy= -0.676470846123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.8533665E-05 (-0.1109759E-04) number of electron 559.9999901 magnetization augmentation part 35.1055620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 2.2885 0.9865 0.9865 free energy = -0.676470837589E+03 energy without entropy= -0.676470837589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.1807704E-05 (-0.1508777E-05) number of electron 559.9999901 magnetization augmentation part 35.1055620 magnetization free energy = -0.676470839397E+03 energy without entropy= -0.676470839397E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2439 2 -35.2439 3 -34.9087 4 -34.9087 5 -34.8088 6 -34.8088 7 -34.8088 8 -34.8088 9 -38.8978 10 -38.9620 11 -38.8369 12 -38.8369 13 -38.8344 14 -38.8344 15 -38.8344 16 -38.8344 17 -95.0165 18 -95.0165 19 -95.0165 20 -95.0165 21 -94.7004 22 -94.7004 23 -94.7004 24 -94.7004 25 -93.7474 26 -93.7474 27 -93.2026 28 -93.2026 29 -93.0683 30 -93.0683 31 -93.0683 32 -93.0683 33 -74.2841 34 -74.2841 35 -74.2841 36 -74.2841 37 -74.5431 38 -74.5431 39 -74.5431 40 -74.5431 41 -74.4928 42 -74.4928 43 -74.4928 44 -74.4928 45 -74.6968 46 -74.6968 47 -74.6968 48 -74.6968 49 -74.4274 50 -74.4274 51 -74.4274 52 -74.4274 53 -74.3663 54 -74.3663 55 -74.3663 56 -74.3663 57 -74.5916 58 -74.5916 59 -74.5916 60 -74.5916 61 -74.0349 62 -74.0349 63 -74.0349 64 -74.0349 65 -75.0218 66 -75.0218 67 -74.6764 68 -74.6764 69 -74.9259 70 -74.9259 71 -74.9259 72 -74.9259 73 -74.7299 74 -74.7299 75 -74.7299 76 -74.7299 77 -75.2335 78 -75.2335 79 -75.2335 80 -75.2335 81 -74.9366 82 -74.9366 83 -74.9366 84 -74.9366 85 -74.9010 86 -74.9010 87 -38.5205 88 -38.5205 89 -38.9258 90 -38.9258 91 -37.8191 92 -37.8191 93 -38.7615 94 -38.7615 95 -38.0627 96 -38.0627 97 -38.0627 98 -38.0627 99 -38.3865 100 -38.3866 101 -38.3865 102 -38.3866 103 -38.1661 104 -38.1662 105 -38.1661 106 -38.1662 107 -38.3293 108 -38.3293 109 -38.3293 110 -38.3293 111 -38.9323 112 -38.9323 113 -38.9323 114 -38.9323 115 -38.7172 116 -38.7172 117 -38.7172 118 -38.7172 119 -38.4283 120 -38.4283 121 -38.4283 122 -38.4283 123 -38.2307 124 -38.2307 125 -38.2307 126 -38.2307 127 -38.3997 128 -38.3997 129 -38.5349 130 -38.5349 E-fermi : -0.0386 XC(G=0): -8.6717 alpha+bet : -7.9213 Fermi energy: -0.0386308456 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9688 2.00000 2 -27.9688 2.00000 3 -27.6510 2.00000 4 -27.6509 2.00000 5 -27.5466 2.00000 6 -27.5465 2.00000 7 -27.5402 2.00000 8 -27.5401 2.00000 9 -23.4640 2.00000 10 -23.4545 2.00000 11 -23.3967 2.00000 12 -23.3935 2.00000 13 -23.1302 2.00000 14 -23.1245 2.00000 15 -23.0698 2.00000 16 -23.0649 2.00000 17 -19.9858 2.00000 18 -19.9495 2.00000 19 -19.9304 2.00000 20 -19.8896 2.00000 21 -19.7692 2.00000 22 -19.7447 2.00000 23 -19.7230 2.00000 24 -19.7229 2.00000 25 -19.6859 2.00000 26 -19.6598 2.00000 27 -19.6245 2.00000 28 -19.6227 2.00000 29 -19.5571 2.00000 30 -19.5551 2.00000 31 -19.5436 2.00000 32 -19.5381 2.00000 33 -19.5367 2.00000 34 -19.5246 2.00000 35 -19.4857 2.00000 36 -19.4771 2.00000 37 -19.3079 2.00000 38 -19.2706 2.00000 39 -19.2258 2.00000 40 -19.2258 2.00000 41 -19.2123 2.00000 42 -19.2029 2.00000 43 -19.1850 2.00000 44 -19.1832 2.00000 45 -19.1778 2.00000 46 -19.1747 2.00000 47 -19.1167 2.00000 48 -19.0986 2.00000 49 -19.0920 2.00000 50 -19.0514 2.00000 51 -18.9741 2.00000 52 -18.9367 2.00000 53 -18.9339 2.00000 54 -18.9269 2.00000 55 -18.8898 2.00000 56 -18.8739 2.00000 57 -18.8732 2.00000 58 -18.8697 2.00000 59 -18.8294 2.00000 60 -18.8104 2.00000 61 -18.7735 2.00000 62 -18.7509 2.00000 63 -13.4215 2.00000 64 -13.4200 2.00000 65 -12.8455 2.00000 66 -12.8392 2.00000 67 -12.7944 2.00000 68 -12.7909 2.00000 69 -12.7049 2.00000 70 -12.7022 2.00000 71 -11.4827 2.00000 72 -11.4826 2.00000 73 -11.4755 2.00000 74 -11.4731 2.00000 75 -11.4434 2.00000 76 -11.4434 2.00000 77 -11.1877 2.00000 78 -11.1833 2.00000 79 -11.1629 2.00000 80 -11.1580 2.00000 81 -11.1545 2.00000 82 -11.1523 2.00000 83 -11.1287 2.00000 84 -11.1225 2.00000 85 -11.0977 2.00000 86 -11.0932 2.00000 87 -11.0664 2.00000 88 -11.0628 2.00000 89 -11.0444 2.00000 90 -11.0394 2.00000 91 -11.0375 2.00000 92 -11.0370 2.00000 93 -11.0267 2.00000 94 -11.0247 2.00000 95 -9.4811 2.00000 96 -9.3048 2.00000 97 -9.2802 2.00000 98 -9.1034 2.00000 99 -9.0776 2.00000 100 -8.8361 2.00000 101 -8.8274 2.00000 102 -8.6769 2.00000 103 -8.0614 2.00000 104 -7.8991 2.00000 105 -7.8610 2.00000 106 -7.7197 2.00000 107 -7.7078 2.00000 108 -7.6725 2.00000 109 -7.6207 2.00000 110 -7.5888 2.00000 111 -7.5792 2.00000 112 -7.5085 2.00000 113 -7.4746 2.00000 114 -7.4465 2.00000 115 -7.4299 2.00000 116 -7.4243 2.00000 117 -7.3965 2.00000 118 -7.3329 2.00000 119 -7.3167 2.00000 120 -7.2873 2.00000 121 -7.2744 2.00000 122 -7.2038 2.00000 123 -7.1850 2.00000 124 -7.0676 2.00000 125 -7.0260 2.00000 126 -6.9789 2.00000 127 -6.9729 2.00000 128 -6.8599 2.00000 129 -6.7913 2.00000 130 -6.7566 2.00000 131 -6.6540 2.00000 132 -6.6510 2.00000 133 -6.6399 2.00000 134 -6.5945 2.00000 135 -6.5717 2.00000 136 -6.5213 2.00000 137 -6.3819 2.00000 138 -6.3719 2.00000 139 -6.3540 2.00000 140 -6.2439 2.00000 141 -6.2206 2.00000 142 -6.2117 2.00000 143 -6.0968 2.00000 144 -6.0866 2.00000 145 -5.9493 2.00000 146 -5.9486 2.00000 147 -5.7595 2.00000 148 -5.7165 2.00000 149 -5.3390 2.00000 150 -5.3000 2.00000 151 -5.1594 2.00000 152 -5.1333 2.00000 153 -4.9341 2.00000 154 -4.8652 2.00000 155 -4.8569 2.00000 156 -4.8393 2.00000 157 -4.7808 2.00000 158 -4.6683 2.00000 159 -4.5961 2.00000 160 -4.5808 2.00000 161 -4.5650 2.00000 162 -4.4924 2.00000 163 -4.4429 2.00000 164 -4.4081 2.00000 165 -4.3385 2.00000 166 -4.2994 2.00000 167 -4.1435 2.00000 168 -4.1318 2.00000 169 -3.8184 2.00000 170 -3.7590 2.00000 171 -3.7448 2.00000 172 -3.6978 2.00000 173 -3.6491 2.00000 174 -3.6055 2.00000 175 -3.5419 2.00000 176 -3.5046 2.00000 177 -3.4815 2.00000 178 -3.4621 2.00000 179 -3.4209 2.00000 180 -3.3652 2.00000 181 -3.2828 2.00000 182 -3.2638 2.00000 183 -3.2581 2.00000 184 -3.2471 2.00000 185 -3.2085 2.00000 186 -3.1901 2.00000 187 -3.1807 2.00000 188 -3.1426 2.00000 189 -3.1394 2.00000 190 -3.1097 2.00000 191 -3.0687 2.00000 192 -2.9977 2.00000 193 -2.9809 2.00000 194 -2.9748 2.00000 195 -2.9138 2.00000 196 -2.8665 2.00000 197 -2.8412 2.00000 198 -2.8364 2.00000 199 -2.8270 2.00000 200 -2.7590 2.00000 201 -2.7547 2.00000 202 -2.6891 2.00000 203 -2.5888 2.00000 204 -2.5773 2.00000 205 -2.5615 2.00000 206 -2.5364 2.00000 207 -2.5294 2.00000 208 -2.5059 2.00000 209 -2.4121 2.00000 210 -2.3923 2.00000 211 -2.3300 2.00000 212 -2.2845 2.00000 213 -2.2772 2.00000 214 -2.2486 2.00000 215 -2.2199 2.00000 216 -2.2132 2.00000 217 -2.1536 2.00000 218 -2.1337 2.00000 219 -2.0809 2.00000 220 -2.0012 2.00000 221 -1.9839 2.00000 222 -1.9541 2.00000 223 -1.9180 2.00000 224 -1.7727 2.00000 225 -1.7715 2.00000 226 -1.7710 2.00000 227 -1.7351 2.00000 228 -1.6955 2.00000 229 -1.5815 2.00000 230 -1.5711 2.00000 231 -1.5409 2.00000 232 -1.5376 2.00000 233 -1.4972 2.00000 234 -1.4888 2.00000 235 -1.4105 2.00000 236 -1.3849 2.00000 237 -1.3260 2.00000 238 -1.2798 2.00000 239 -1.2572 2.00000 240 -1.2145 2.00000 241 -1.2134 2.00000 242 -1.1881 2.00000 243 -1.1826 2.00000 244 -1.1713 2.00000 245 -1.1430 2.00000 246 -1.0918 2.00000 247 -1.0853 2.00000 248 -1.0584 2.00000 249 -1.0458 2.00000 250 -1.0429 2.00000 251 -1.0429 2.00000 252 -0.9718 2.00000 253 -0.9659 2.00000 254 -0.9604 2.00000 255 -0.9473 2.00000 256 -0.9160 2.00000 257 -0.9044 2.00000 258 -0.8802 2.00000 259 -0.8782 2.00000 260 -0.8703 2.00000 261 -0.8498 2.00000 262 -0.8463 2.00000 263 -0.8347 2.00000 264 -0.8246 2.00000 265 -0.8026 2.00000 266 -0.7929 2.00000 267 -0.7413 2.00000 268 -0.7336 2.00000 269 -0.7130 2.00000 270 -0.7093 2.00000 271 -0.6607 2.00000 272 -0.6444 2.00000 273 -0.6435 2.00000 274 -0.6346 2.00000 275 -0.5720 2.00000 276 -0.5520 2.00000 277 -0.5516 2.00000 278 -0.5452 2.00000 279 -0.3579 2.00000 280 -0.3446 2.00000 281 4.6595 0.00000 282 5.7887 0.00000 283 6.0138 0.00000 284 6.2966 0.00000 285 6.4144 0.00000 286 6.5974 0.00000 287 6.6411 0.00000 288 6.7130 0.00000 289 6.8680 0.00000 290 6.9338 0.00000 291 7.0699 0.00000 292 7.1274 0.00000 293 7.1394 0.00000 294 7.2153 0.00000 295 7.3125 0.00000 296 7.3247 0.00000 297 7.3661 0.00000 298 7.4441 0.00000 299 7.5954 0.00000 300 7.6577 0.00000 301 7.6795 0.00000 302 7.6974 0.00000 303 7.7711 0.00000 304 7.7735 0.00000 305 7.7818 0.00000 306 7.8072 0.00000 307 7.8300 0.00000 308 7.9186 0.00000 309 7.9327 0.00000 310 8.0033 0.00000 311 8.0071 0.00000 312 8.0312 0.00000 313 8.0550 0.00000 314 8.0994 0.00000 315 8.1499 0.00000 316 8.1588 0.00000 317 8.1629 0.00000 318 8.1781 0.00000 319 8.2017 0.00000 320 8.2676 0.00000 321 8.2687 0.00000 322 8.2817 0.00000 323 8.3326 0.00000 324 8.4266 0.00000 325 8.4303 0.00000 326 8.4352 0.00000 327 8.4810 0.00000 328 8.5003 0.00000 329 8.5293 0.00000 330 8.6153 0.00000 331 8.6670 0.00000 332 8.6748 0.00000 333 8.6889 0.00000 334 8.6988 0.00000 335 8.7268 0.00000 336 8.7751 0.00000 337 8.7902 0.00000 338 8.7988 0.00000 339 8.9257 0.00000 340 8.9288 0.00000 341 8.9391 0.00000 342 8.9666 0.00000 343 9.0052 0.00000 344 9.0096 0.00000 345 9.0229 0.00000 346 9.0480 0.00000 347 9.1219 0.00000 348 9.1612 0.00000 349 9.1861 0.00000 350 9.2082 0.00000 351 9.2236 0.00000 352 9.2503 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9688 2.00000 2 -27.9688 2.00000 3 -27.6510 2.00000 4 -27.6510 2.00000 5 -27.5465 2.00000 6 -27.5465 2.00000 7 -27.5401 2.00000 8 -27.5401 2.00000 9 -23.4632 2.00000 10 -23.4553 2.00000 11 -23.3976 2.00000 12 -23.3927 2.00000 13 -23.1307 2.00000 14 -23.1240 2.00000 15 -23.0692 2.00000 16 -23.0655 2.00000 17 -19.9856 2.00000 18 -19.9498 2.00000 19 -19.9299 2.00000 20 -19.8906 2.00000 21 -19.7661 2.00000 22 -19.7436 2.00000 23 -19.7265 2.00000 24 -19.7231 2.00000 25 -19.6861 2.00000 26 -19.6588 2.00000 27 -19.6260 2.00000 28 -19.6244 2.00000 29 -19.5576 2.00000 30 -19.5527 2.00000 31 -19.5421 2.00000 32 -19.5416 2.00000 33 -19.5331 2.00000 34 -19.5265 2.00000 35 -19.4812 2.00000 36 -19.4807 2.00000 37 -19.3050 2.00000 38 -19.2737 2.00000 39 -19.2306 2.00000 40 -19.2204 2.00000 41 -19.2156 2.00000 42 -19.2042 2.00000 43 -19.1886 2.00000 44 -19.1805 2.00000 45 -19.1755 2.00000 46 -19.1746 2.00000 47 -19.1110 2.00000 48 -19.1048 2.00000 49 -19.0832 2.00000 50 -19.0574 2.00000 51 -18.9737 2.00000 52 -18.9367 2.00000 53 -18.9348 2.00000 54 -18.9272 2.00000 55 -18.8904 2.00000 56 -18.8731 2.00000 57 -18.8723 2.00000 58 -18.8699 2.00000 59 -18.8294 2.00000 60 -18.8104 2.00000 61 -18.7737 2.00000 62 -18.7510 2.00000 63 -13.4208 2.00000 64 -13.4207 2.00000 65 -12.8428 2.00000 66 -12.8421 2.00000 67 -12.7929 2.00000 68 -12.7924 2.00000 69 -12.7037 2.00000 70 -12.7031 2.00000 71 -11.4830 2.00000 72 -11.4826 2.00000 73 -11.4747 2.00000 74 -11.4738 2.00000 75 -11.4434 2.00000 76 -11.4433 2.00000 77 -11.1858 2.00000 78 -11.1856 2.00000 79 -11.1625 2.00000 80 -11.1623 2.00000 81 -11.1512 2.00000 82 -11.1510 2.00000 83 -11.1265 2.00000 84 -11.1263 2.00000 85 -11.0951 2.00000 86 -11.0950 2.00000 87 -11.0646 2.00000 88 -11.0645 2.00000 89 -11.0425 2.00000 90 -11.0421 2.00000 91 -11.0374 2.00000 92 -11.0372 2.00000 93 -11.0256 2.00000 94 -11.0256 2.00000 95 -9.4713 2.00000 96 -9.3296 2.00000 97 -9.2660 2.00000 98 -9.1359 2.00000 99 -9.0185 2.00000 100 -8.8890 2.00000 101 -8.7971 2.00000 102 -8.6820 2.00000 103 -8.0488 2.00000 104 -7.9257 2.00000 105 -7.8624 2.00000 106 -7.7184 2.00000 107 -7.6899 2.00000 108 -7.6688 2.00000 109 -7.6150 2.00000 110 -7.6138 2.00000 111 -7.5490 2.00000 112 -7.5365 2.00000 113 -7.4615 2.00000 114 -7.4317 2.00000 115 -7.4242 2.00000 116 -7.4161 2.00000 117 -7.3767 2.00000 118 -7.3699 2.00000 119 -7.3071 2.00000 120 -7.2981 2.00000 121 -7.2583 2.00000 122 -7.2165 2.00000 123 -7.1618 2.00000 124 -7.0864 2.00000 125 -7.0160 2.00000 126 -7.0037 2.00000 127 -6.9767 2.00000 128 -6.9371 2.00000 129 -6.7401 2.00000 130 -6.7282 2.00000 131 -6.6885 2.00000 132 -6.6521 2.00000 133 -6.6103 2.00000 134 -6.5839 2.00000 135 -6.5536 2.00000 136 -6.5197 2.00000 137 -6.4240 2.00000 138 -6.3641 2.00000 139 -6.3477 2.00000 140 -6.2405 2.00000 141 -6.2296 2.00000 142 -6.2112 2.00000 143 -6.0914 2.00000 144 -6.0891 2.00000 145 -5.9567 2.00000 146 -5.9393 2.00000 147 -5.7497 2.00000 148 -5.7264 2.00000 149 -5.3273 2.00000 150 -5.3071 2.00000 151 -5.1821 2.00000 152 -5.1290 2.00000 153 -4.9068 2.00000 154 -4.8897 2.00000 155 -4.8541 2.00000 156 -4.7967 2.00000 157 -4.7626 2.00000 158 -4.7187 2.00000 159 -4.5892 2.00000 160 -4.5779 2.00000 161 -4.5341 2.00000 162 -4.5167 2.00000 163 -4.4327 2.00000 164 -4.4216 2.00000 165 -4.3274 2.00000 166 -4.3265 2.00000 167 -4.1523 2.00000 168 -4.1270 2.00000 169 -3.8283 2.00000 170 -3.7739 2.00000 171 -3.7228 2.00000 172 -3.6960 2.00000 173 -3.6406 2.00000 174 -3.6069 2.00000 175 -3.5659 2.00000 176 -3.5277 2.00000 177 -3.4720 2.00000 178 -3.4582 2.00000 179 -3.4110 2.00000 180 -3.3889 2.00000 181 -3.2716 2.00000 182 -3.2636 2.00000 183 -3.2380 2.00000 184 -3.2357 2.00000 185 -3.1907 2.00000 186 -3.1809 2.00000 187 -3.1756 2.00000 188 -3.1712 2.00000 189 -3.1357 2.00000 190 -3.1098 2.00000 191 -3.0717 2.00000 192 -2.9882 2.00000 193 -2.9812 2.00000 194 -2.9541 2.00000 195 -2.9259 2.00000 196 -2.9007 2.00000 197 -2.8789 2.00000 198 -2.8357 2.00000 199 -2.8048 2.00000 200 -2.7444 2.00000 201 -2.7144 2.00000 202 -2.7054 2.00000 203 -2.5846 2.00000 204 -2.5684 2.00000 205 -2.5545 2.00000 206 -2.5441 2.00000 207 -2.5257 2.00000 208 -2.5100 2.00000 209 -2.4230 2.00000 210 -2.3887 2.00000 211 -2.3132 2.00000 212 -2.3121 2.00000 213 -2.2532 2.00000 214 -2.2476 2.00000 215 -2.2159 2.00000 216 -2.2027 2.00000 217 -2.1632 2.00000 218 -2.1299 2.00000 219 -2.1233 2.00000 220 -1.9981 2.00000 221 -1.9845 2.00000 222 -1.9465 2.00000 223 -1.9068 2.00000 224 -1.7800 2.00000 225 -1.7795 2.00000 226 -1.7710 2.00000 227 -1.7234 2.00000 228 -1.7134 2.00000 229 -1.5760 2.00000 230 -1.5742 2.00000 231 -1.5315 2.00000 232 -1.5253 2.00000 233 -1.5116 2.00000 234 -1.4579 2.00000 235 -1.4067 2.00000 236 -1.4016 2.00000 237 -1.3298 2.00000 238 -1.2743 2.00000 239 -1.2732 2.00000 240 -1.2116 2.00000 241 -1.2089 2.00000 242 -1.1893 2.00000 243 -1.1747 2.00000 244 -1.1619 2.00000 245 -1.1327 2.00000 246 -1.1143 2.00000 247 -1.1032 2.00000 248 -1.0771 2.00000 249 -1.0399 2.00000 250 -1.0189 2.00000 251 -1.0140 2.00000 252 -1.0033 2.00000 253 -0.9868 2.00000 254 -0.9637 2.00000 255 -0.9320 2.00000 256 -0.9279 2.00000 257 -0.9129 2.00000 258 -0.8965 2.00000 259 -0.8800 2.00000 260 -0.8599 2.00000 261 -0.8520 2.00000 262 -0.8290 2.00000 263 -0.8170 2.00000 264 -0.7884 2.00000 265 -0.7867 2.00000 266 -0.7726 2.00000 267 -0.7705 2.00000 268 -0.7527 2.00000 269 -0.7217 2.00000 270 -0.7157 2.00000 271 -0.6834 2.00000 272 -0.6510 2.00000 273 -0.6505 2.00000 274 -0.6240 2.00000 275 -0.5765 2.00000 276 -0.5655 2.00000 277 -0.5588 2.00000 278 -0.4965 2.00000 279 -0.3658 2.00000 280 -0.3557 2.00000 281 5.0161 0.00000 282 5.1775 0.00000 283 6.1061 0.00000 284 6.2002 0.00000 285 6.4303 0.00000 286 6.6223 0.00000 287 6.6482 0.00000 288 6.7681 0.00000 289 6.9191 0.00000 290 7.0237 0.00000 291 7.1138 0.00000 292 7.2032 0.00000 293 7.2747 0.00000 294 7.3006 0.00000 295 7.3136 0.00000 296 7.3618 0.00000 297 7.3901 0.00000 298 7.5087 0.00000 299 7.5595 0.00000 300 7.5630 0.00000 301 7.6352 0.00000 302 7.6392 0.00000 303 7.7188 0.00000 304 7.7612 0.00000 305 7.7881 0.00000 306 7.7969 0.00000 307 7.8758 0.00000 308 7.9150 0.00000 309 7.9167 0.00000 310 7.9445 0.00000 311 7.9669 0.00000 312 8.0078 0.00000 313 8.0510 0.00000 314 8.0566 0.00000 315 8.0773 0.00000 316 8.1070 0.00000 317 8.1502 0.00000 318 8.2029 0.00000 319 8.2110 0.00000 320 8.2493 0.00000 321 8.3179 0.00000 322 8.3284 0.00000 323 8.3612 0.00000 324 8.4018 0.00000 325 8.4380 0.00000 326 8.4678 0.00000 327 8.4928 0.00000 328 8.5005 0.00000 329 8.5354 0.00000 330 8.5378 0.00000 331 8.5666 0.00000 332 8.6447 0.00000 333 8.6527 0.00000 334 8.7069 0.00000 335 8.7284 0.00000 336 8.7948 0.00000 337 8.7950 0.00000 338 8.8525 0.00000 339 8.8579 0.00000 340 8.9343 0.00000 341 8.9474 0.00000 342 8.9898 0.00000 343 8.9910 0.00000 344 9.0253 0.00000 345 9.0290 0.00000 346 9.0431 0.00000 347 9.1387 0.00000 348 9.1790 0.00000 349 9.1859 0.00000 350 9.2100 0.00000 351 9.2105 0.00000 352 9.2462 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9688 2.00000 2 -27.9688 2.00000 3 -27.6510 2.00000 4 -27.6510 2.00000 5 -27.5465 2.00000 6 -27.5465 2.00000 7 -27.5402 2.00000 8 -27.5401 2.00000 9 -23.4625 2.00000 10 -23.4561 2.00000 11 -23.3985 2.00000 12 -23.3918 2.00000 13 -23.1312 2.00000 14 -23.1235 2.00000 15 -23.0687 2.00000 16 -23.0661 2.00000 17 -19.9862 2.00000 18 -19.9492 2.00000 19 -19.9301 2.00000 20 -19.8902 2.00000 21 -19.7630 2.00000 22 -19.7441 2.00000 23 -19.7277 2.00000 24 -19.7254 2.00000 25 -19.6865 2.00000 26 -19.6573 2.00000 27 -19.6276 2.00000 28 -19.6258 2.00000 29 -19.5576 2.00000 30 -19.5517 2.00000 31 -19.5453 2.00000 32 -19.5343 2.00000 33 -19.5327 2.00000 34 -19.5309 2.00000 35 -19.4810 2.00000 36 -19.4807 2.00000 37 -19.3011 2.00000 38 -19.2764 2.00000 39 -19.2368 2.00000 40 -19.2189 2.00000 41 -19.2145 2.00000 42 -19.2053 2.00000 43 -19.1909 2.00000 44 -19.1762 2.00000 45 -19.1761 2.00000 46 -19.1753 2.00000 47 -19.1095 2.00000 48 -19.1010 2.00000 49 -19.0784 2.00000 50 -19.0652 2.00000 51 -18.9742 2.00000 52 -18.9359 2.00000 53 -18.9350 2.00000 54 -18.9279 2.00000 55 -18.8910 2.00000 56 -18.8720 2.00000 57 -18.8716 2.00000 58 -18.8706 2.00000 59 -18.8294 2.00000 60 -18.8104 2.00000 61 -18.7739 2.00000 62 -18.7510 2.00000 63 -13.4215 2.00000 64 -13.4200 2.00000 65 -12.8453 2.00000 66 -12.8396 2.00000 67 -12.7938 2.00000 68 -12.7911 2.00000 69 -12.7052 2.00000 70 -12.7016 2.00000 71 -11.4833 2.00000 72 -11.4824 2.00000 73 -11.4746 2.00000 74 -11.4740 2.00000 75 -11.4435 2.00000 76 -11.4432 2.00000 77 -11.1874 2.00000 78 -11.1835 2.00000 79 -11.1625 2.00000 80 -11.1589 2.00000 81 -11.1553 2.00000 82 -11.1518 2.00000 83 -11.1294 2.00000 84 -11.1220 2.00000 85 -11.0973 2.00000 86 -11.0942 2.00000 87 -11.0667 2.00000 88 -11.0624 2.00000 89 -11.0449 2.00000 90 -11.0388 2.00000 91 -11.0378 2.00000 92 -11.0370 2.00000 93 -11.0267 2.00000 94 -11.0248 2.00000 95 -9.4811 2.00000 96 -9.2985 2.00000 97 -9.2707 2.00000 98 -9.1196 2.00000 99 -9.0504 2.00000 100 -8.8734 2.00000 101 -8.8620 2.00000 102 -8.6271 2.00000 103 -8.0533 2.00000 104 -7.9138 2.00000 105 -7.8682 2.00000 106 -7.7215 2.00000 107 -7.7136 2.00000 108 -7.6656 2.00000 109 -7.6204 2.00000 110 -7.6019 2.00000 111 -7.5891 2.00000 112 -7.4715 2.00000 113 -7.4510 2.00000 114 -7.4422 2.00000 115 -7.4372 2.00000 116 -7.4097 2.00000 117 -7.3832 2.00000 118 -7.3427 2.00000 119 -7.2971 2.00000 120 -7.2858 2.00000 121 -7.2589 2.00000 122 -7.2539 2.00000 123 -7.2005 2.00000 124 -7.0877 2.00000 125 -7.0184 2.00000 126 -6.9773 2.00000 127 -6.9752 2.00000 128 -6.8889 2.00000 129 -6.8171 2.00000 130 -6.7644 2.00000 131 -6.6480 2.00000 132 -6.6350 2.00000 133 -6.6067 2.00000 134 -6.5710 2.00000 135 -6.5430 2.00000 136 -6.5329 2.00000 137 -6.4285 2.00000 138 -6.3625 2.00000 139 -6.3624 2.00000 140 -6.2363 2.00000 141 -6.2272 2.00000 142 -6.2042 2.00000 143 -6.1011 2.00000 144 -6.0830 2.00000 145 -5.9669 2.00000 146 -5.9264 2.00000 147 -5.7404 2.00000 148 -5.7368 2.00000 149 -5.3548 2.00000 150 -5.2584 2.00000 151 -5.2057 2.00000 152 -5.1253 2.00000 153 -4.9293 2.00000 154 -4.8988 2.00000 155 -4.8075 2.00000 156 -4.8014 2.00000 157 -4.7737 2.00000 158 -4.6758 2.00000 159 -4.6441 2.00000 160 -4.5669 2.00000 161 -4.5158 2.00000 162 -4.5041 2.00000 163 -4.5024 2.00000 164 -4.3669 2.00000 165 -4.3422 2.00000 166 -4.3337 2.00000 167 -4.1578 2.00000 168 -4.1218 2.00000 169 -3.8431 2.00000 170 -3.7486 2.00000 171 -3.7454 2.00000 172 -3.6911 2.00000 173 -3.6385 2.00000 174 -3.6300 2.00000 175 -3.5279 2.00000 176 -3.5120 2.00000 177 -3.5037 2.00000 178 -3.4231 2.00000 179 -3.4169 2.00000 180 -3.4099 2.00000 181 -3.2983 2.00000 182 -3.2737 2.00000 183 -3.2379 2.00000 184 -3.2301 2.00000 185 -3.2014 2.00000 186 -3.1792 2.00000 187 -3.1657 2.00000 188 -3.1584 2.00000 189 -3.1104 2.00000 190 -3.1074 2.00000 191 -3.0788 2.00000 192 -3.0126 2.00000 193 -2.9975 2.00000 194 -2.9410 2.00000 195 -2.9149 2.00000 196 -2.8885 2.00000 197 -2.8702 2.00000 198 -2.8219 2.00000 199 -2.7933 2.00000 200 -2.7422 2.00000 201 -2.7332 2.00000 202 -2.6839 2.00000 203 -2.5851 2.00000 204 -2.5803 2.00000 205 -2.5602 2.00000 206 -2.5496 2.00000 207 -2.5367 2.00000 208 -2.4928 2.00000 209 -2.4344 2.00000 210 -2.3875 2.00000 211 -2.3355 2.00000 212 -2.2796 2.00000 213 -2.2594 2.00000 214 -2.2484 2.00000 215 -2.2067 2.00000 216 -2.2045 2.00000 217 -2.1917 2.00000 218 -2.1190 2.00000 219 -2.0706 2.00000 220 -2.0143 2.00000 221 -1.9804 2.00000 222 -1.9559 2.00000 223 -1.9217 2.00000 224 -1.7924 2.00000 225 -1.7704 2.00000 226 -1.7658 2.00000 227 -1.7633 2.00000 228 -1.6990 2.00000 229 -1.5817 2.00000 230 -1.5595 2.00000 231 -1.5321 2.00000 232 -1.5195 2.00000 233 -1.5136 2.00000 234 -1.4534 2.00000 235 -1.4046 2.00000 236 -1.3960 2.00000 237 -1.3385 2.00000 238 -1.2705 2.00000 239 -1.2678 2.00000 240 -1.2448 2.00000 241 -1.2211 2.00000 242 -1.1883 2.00000 243 -1.1706 2.00000 244 -1.1702 2.00000 245 -1.1217 2.00000 246 -1.1128 2.00000 247 -1.0738 2.00000 248 -1.0661 2.00000 249 -1.0603 2.00000 250 -1.0452 2.00000 251 -1.0066 2.00000 252 -0.9951 2.00000 253 -0.9708 2.00000 254 -0.9532 2.00000 255 -0.9463 2.00000 256 -0.9159 2.00000 257 -0.9041 2.00000 258 -0.8874 2.00000 259 -0.8805 2.00000 260 -0.8794 2.00000 261 -0.8640 2.00000 262 -0.8467 2.00000 263 -0.8333 2.00000 264 -0.7978 2.00000 265 -0.7792 2.00000 266 -0.7790 2.00000 267 -0.7632 2.00000 268 -0.7260 2.00000 269 -0.7152 2.00000 270 -0.6954 2.00000 271 -0.6829 2.00000 272 -0.6684 2.00000 273 -0.6546 2.00000 274 -0.6235 2.00000 275 -0.5889 2.00000 276 -0.5650 2.00000 277 -0.5611 2.00000 278 -0.4973 2.00000 279 -0.3619 2.00000 280 -0.3495 2.00000 281 5.2010 0.00000 282 5.4036 0.00000 283 5.4419 0.00000 284 5.9839 0.00000 285 6.5634 0.00000 286 6.6549 0.00000 287 6.8678 0.00000 288 6.9356 0.00000 289 6.9697 0.00000 290 7.0908 0.00000 291 7.1222 0.00000 292 7.1457 0.00000 293 7.2824 0.00000 294 7.3562 0.00000 295 7.3708 0.00000 296 7.3737 0.00000 297 7.3985 0.00000 298 7.4421 0.00000 299 7.4474 0.00000 300 7.5451 0.00000 301 7.5924 0.00000 302 7.7352 0.00000 303 7.7402 0.00000 304 7.7751 0.00000 305 7.7974 0.00000 306 7.8373 0.00000 307 7.8623 0.00000 308 7.8987 0.00000 309 7.9022 0.00000 310 7.9475 0.00000 311 7.9944 0.00000 312 7.9957 0.00000 313 8.0270 0.00000 314 8.0534 0.00000 315 8.0810 0.00000 316 8.0836 0.00000 317 8.1378 0.00000 318 8.1487 0.00000 319 8.1787 0.00000 320 8.2422 0.00000 321 8.2469 0.00000 322 8.2744 0.00000 323 8.3990 0.00000 324 8.4035 0.00000 325 8.4342 0.00000 326 8.4690 0.00000 327 8.4970 0.00000 328 8.5171 0.00000 329 8.5583 0.00000 330 8.5810 0.00000 331 8.6400 0.00000 332 8.6967 0.00000 333 8.7030 0.00000 334 8.7248 0.00000 335 8.7431 0.00000 336 8.7705 0.00000 337 8.7907 0.00000 338 8.7936 0.00000 339 8.8257 0.00000 340 8.8451 0.00000 341 8.9036 0.00000 342 8.9157 0.00000 343 8.9299 0.00000 344 9.0210 0.00000 345 9.0575 0.00000 346 9.0603 0.00000 347 9.0672 0.00000 348 9.1059 0.00000 349 9.1493 0.00000 350 9.1866 0.00000 351 9.2393 0.00000 352 9.2442 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9688 2.00000 2 -27.9688 2.00000 3 -27.6510 2.00000 4 -27.6509 2.00000 5 -27.5465 2.00000 6 -27.5465 2.00000 7 -27.5402 2.00000 8 -27.5401 2.00000 9 -23.4637 2.00000 10 -23.4542 2.00000 11 -23.3965 2.00000 12 -23.3933 2.00000 13 -23.1304 2.00000 14 -23.1249 2.00000 15 -23.0699 2.00000 16 -23.0650 2.00000 17 -19.9943 2.00000 18 -19.9607 2.00000 19 -19.9228 2.00000 20 -19.8784 2.00000 21 -19.7613 2.00000 22 -19.7552 2.00000 23 -19.7204 2.00000 24 -19.7195 2.00000 25 -19.6790 2.00000 26 -19.6654 2.00000 27 -19.6242 2.00000 28 -19.6214 2.00000 29 -19.5748 2.00000 30 -19.5623 2.00000 31 -19.5399 2.00000 32 -19.5394 2.00000 33 -19.5325 2.00000 34 -19.5057 2.00000 35 -19.4848 2.00000 36 -19.4784 2.00000 37 -19.3031 2.00000 38 -19.2694 2.00000 39 -19.2258 2.00000 40 -19.2257 2.00000 41 -19.2119 2.00000 42 -19.2025 2.00000 43 -19.1870 2.00000 44 -19.1866 2.00000 45 -19.1736 2.00000 46 -19.1671 2.00000 47 -19.1125 2.00000 48 -19.0999 2.00000 49 -19.0989 2.00000 50 -19.0561 2.00000 51 -18.9728 2.00000 52 -18.9393 2.00000 53 -18.9351 2.00000 54 -18.9297 2.00000 55 -18.8900 2.00000 56 -18.8738 2.00000 57 -18.8737 2.00000 58 -18.8733 2.00000 59 -18.8286 2.00000 60 -18.8094 2.00000 61 -18.7735 2.00000 62 -18.7509 2.00000 63 -13.4239 2.00000 64 -13.4234 2.00000 65 -12.8473 2.00000 66 -12.8416 2.00000 67 -12.7845 2.00000 68 -12.7831 2.00000 69 -12.7055 2.00000 70 -12.7009 2.00000 71 -11.4838 2.00000 72 -11.4832 2.00000 73 -11.4755 2.00000 74 -11.4735 2.00000 75 -11.4473 2.00000 76 -11.4467 2.00000 77 -11.1875 2.00000 78 -11.1832 2.00000 79 -11.1634 2.00000 80 -11.1584 2.00000 81 -11.1541 2.00000 82 -11.1522 2.00000 83 -11.1304 2.00000 84 -11.1233 2.00000 85 -11.0976 2.00000 86 -11.0930 2.00000 87 -11.0666 2.00000 88 -11.0623 2.00000 89 -11.0435 2.00000 90 -11.0396 2.00000 91 -11.0386 2.00000 92 -11.0376 2.00000 93 -11.0270 2.00000 94 -11.0241 2.00000 95 -9.4400 2.00000 96 -9.2483 2.00000 97 -9.2369 2.00000 98 -9.1097 2.00000 99 -9.0511 2.00000 100 -8.9068 2.00000 101 -8.8983 2.00000 102 -8.7392 2.00000 103 -8.0242 2.00000 104 -7.9543 2.00000 105 -7.9199 2.00000 106 -7.7033 2.00000 107 -7.6992 2.00000 108 -7.6913 2.00000 109 -7.6224 2.00000 110 -7.5829 2.00000 111 -7.5808 2.00000 112 -7.4920 2.00000 113 -7.4816 2.00000 114 -7.4440 2.00000 115 -7.4307 2.00000 116 -7.4143 2.00000 117 -7.3915 2.00000 118 -7.3295 2.00000 119 -7.3127 2.00000 120 -7.2973 2.00000 121 -7.2678 2.00000 122 -7.1856 2.00000 123 -7.1715 2.00000 124 -7.0916 2.00000 125 -7.0525 2.00000 126 -6.9466 2.00000 127 -6.9097 2.00000 128 -6.8989 2.00000 129 -6.7627 2.00000 130 -6.7200 2.00000 131 -6.6961 2.00000 132 -6.6511 2.00000 133 -6.5895 2.00000 134 -6.5812 2.00000 135 -6.5549 2.00000 136 -6.5162 2.00000 137 -6.3987 2.00000 138 -6.3472 2.00000 139 -6.2981 2.00000 140 -6.2810 2.00000 141 -6.2772 2.00000 142 -6.1628 2.00000 143 -6.1441 2.00000 144 -6.1327 2.00000 145 -5.9563 2.00000 146 -5.9377 2.00000 147 -5.7540 2.00000 148 -5.7132 2.00000 149 -5.3461 2.00000 150 -5.2713 2.00000 151 -5.1362 2.00000 152 -5.1165 2.00000 153 -4.9683 2.00000 154 -4.8795 2.00000 155 -4.8206 2.00000 156 -4.8159 2.00000 157 -4.8039 2.00000 158 -4.6573 2.00000 159 -4.6239 2.00000 160 -4.5879 2.00000 161 -4.5587 2.00000 162 -4.5332 2.00000 163 -4.4578 2.00000 164 -4.3623 2.00000 165 -4.3199 2.00000 166 -4.2863 2.00000 167 -4.2276 2.00000 168 -4.2036 2.00000 169 -3.8168 2.00000 170 -3.7993 2.00000 171 -3.7728 2.00000 172 -3.6508 2.00000 173 -3.6099 2.00000 174 -3.5708 2.00000 175 -3.4984 2.00000 176 -3.4626 2.00000 177 -3.4162 2.00000 178 -3.3637 2.00000 179 -3.3625 2.00000 180 -3.3221 2.00000 181 -3.3162 2.00000 182 -3.2649 2.00000 183 -3.2146 2.00000 184 -3.2143 2.00000 185 -3.1906 2.00000 186 -3.1851 2.00000 187 -3.1560 2.00000 188 -3.1528 2.00000 189 -3.1284 2.00000 190 -3.1125 2.00000 191 -3.0785 2.00000 192 -3.0593 2.00000 193 -3.0384 2.00000 194 -2.9786 2.00000 195 -2.9553 2.00000 196 -2.9186 2.00000 197 -2.9044 2.00000 198 -2.8740 2.00000 199 -2.8123 2.00000 200 -2.7816 2.00000 201 -2.7426 2.00000 202 -2.6697 2.00000 203 -2.6353 2.00000 204 -2.6167 2.00000 205 -2.6149 2.00000 206 -2.6047 2.00000 207 -2.5421 2.00000 208 -2.5293 2.00000 209 -2.4078 2.00000 210 -2.3948 2.00000 211 -2.3248 2.00000 212 -2.2976 2.00000 213 -2.2459 2.00000 214 -2.2397 2.00000 215 -2.2010 2.00000 216 -2.1932 2.00000 217 -2.1467 2.00000 218 -2.0197 2.00000 219 -2.0134 2.00000 220 -2.0075 2.00000 221 -1.9745 2.00000 222 -1.9466 2.00000 223 -1.8875 2.00000 224 -1.7982 2.00000 225 -1.7620 2.00000 226 -1.7545 2.00000 227 -1.7405 2.00000 228 -1.7339 2.00000 229 -1.5546 2.00000 230 -1.5499 2.00000 231 -1.5301 2.00000 232 -1.5257 2.00000 233 -1.5145 2.00000 234 -1.4774 2.00000 235 -1.4317 2.00000 236 -1.4091 2.00000 237 -1.3259 2.00000 238 -1.3029 2.00000 239 -1.2676 2.00000 240 -1.2138 2.00000 241 -1.1979 2.00000 242 -1.1759 2.00000 243 -1.1748 2.00000 244 -1.1722 2.00000 245 -1.1451 2.00000 246 -1.1068 2.00000 247 -1.0775 2.00000 248 -1.0492 2.00000 249 -1.0401 2.00000 250 -1.0389 2.00000 251 -1.0041 2.00000 252 -0.9932 2.00000 253 -0.9701 2.00000 254 -0.9533 2.00000 255 -0.9386 2.00000 256 -0.9173 2.00000 257 -0.9108 2.00000 258 -0.9039 2.00000 259 -0.8896 2.00000 260 -0.8871 2.00000 261 -0.8687 2.00000 262 -0.8610 2.00000 263 -0.8463 2.00000 264 -0.8206 2.00000 265 -0.8039 2.00000 266 -0.7901 2.00000 267 -0.7490 2.00000 268 -0.7476 2.00000 269 -0.7299 2.00000 270 -0.7194 2.00000 271 -0.7130 2.00000 272 -0.6567 2.00000 273 -0.6528 2.00000 274 -0.6403 2.00000 275 -0.5767 2.00000 276 -0.5740 2.00000 277 -0.5482 2.00000 278 -0.5454 2.00000 279 -0.3614 2.00000 280 -0.3362 2.00000 281 5.2372 0.00000 282 5.4598 0.00000 283 6.2266 0.00000 284 6.2327 0.00000 285 6.3508 0.00000 286 6.4508 0.00000 287 6.5871 0.00000 288 6.7865 0.00000 289 6.7997 0.00000 290 6.8738 0.00000 291 7.0289 0.00000 292 7.0679 0.00000 293 7.1198 0.00000 294 7.1535 0.00000 295 7.2786 0.00000 296 7.3318 0.00000 297 7.3346 0.00000 298 7.3357 0.00000 299 7.3674 0.00000 300 7.6046 0.00000 301 7.6105 0.00000 302 7.6308 0.00000 303 7.7217 0.00000 304 7.7773 0.00000 305 7.7804 0.00000 306 7.8306 0.00000 307 7.8685 0.00000 308 7.9356 0.00000 309 7.9529 0.00000 310 8.0326 0.00000 311 8.0426 0.00000 312 8.0541 0.00000 313 8.0695 0.00000 314 8.0769 0.00000 315 8.1222 0.00000 316 8.1928 0.00000 317 8.2222 0.00000 318 8.2432 0.00000 319 8.2524 0.00000 320 8.2895 0.00000 321 8.3249 0.00000 322 8.4045 0.00000 323 8.4079 0.00000 324 8.4296 0.00000 325 8.4830 0.00000 326 8.5070 0.00000 327 8.5357 0.00000 328 8.5714 0.00000 329 8.5764 0.00000 330 8.5857 0.00000 331 8.5960 0.00000 332 8.7535 0.00000 333 8.7659 0.00000 334 8.7668 0.00000 335 8.7912 0.00000 336 8.7990 0.00000 337 8.8322 0.00000 338 8.8763 0.00000 339 8.8988 0.00000 340 8.9008 0.00000 341 8.9116 0.00000 342 8.9390 0.00000 343 8.9762 0.00000 344 8.9768 0.00000 345 9.0655 0.00000 346 9.0796 0.00000 347 9.1059 0.00000 348 9.1167 0.00000 349 9.1196 0.00000 350 9.1271 0.00000 351 9.2265 0.00000 352 9.2818 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9688 2.00000 2 -27.9688 2.00000 3 -27.6510 2.00000 4 -27.6510 2.00000 5 -27.5465 2.00000 6 -27.5465 2.00000 7 -27.5401 2.00000 8 -27.5401 2.00000 9 -23.4630 2.00000 10 -23.4550 2.00000 11 -23.3975 2.00000 12 -23.3925 2.00000 13 -23.1310 2.00000 14 -23.1243 2.00000 15 -23.0694 2.00000 16 -23.0656 2.00000 17 -19.9942 2.00000 18 -19.9611 2.00000 19 -19.9228 2.00000 20 -19.8790 2.00000 21 -19.7583 2.00000 22 -19.7537 2.00000 23 -19.7234 2.00000 24 -19.7219 2.00000 25 -19.6776 2.00000 26 -19.6658 2.00000 27 -19.6255 2.00000 28 -19.6232 2.00000 29 -19.5712 2.00000 30 -19.5642 2.00000 31 -19.5415 2.00000 32 -19.5401 2.00000 33 -19.5290 2.00000 34 -19.5091 2.00000 35 -19.4818 2.00000 36 -19.4795 2.00000 37 -19.2996 2.00000 38 -19.2731 2.00000 39 -19.2306 2.00000 40 -19.2201 2.00000 41 -19.2143 2.00000 42 -19.2036 2.00000 43 -19.1897 2.00000 44 -19.1841 2.00000 45 -19.1733 2.00000 46 -19.1680 2.00000 47 -19.1077 2.00000 48 -19.1050 2.00000 49 -19.0891 2.00000 50 -19.0622 2.00000 51 -18.9742 2.00000 52 -18.9395 2.00000 53 -18.9342 2.00000 54 -18.9300 2.00000 55 -18.8906 2.00000 56 -18.8746 2.00000 57 -18.8735 2.00000 58 -18.8718 2.00000 59 -18.8287 2.00000 60 -18.8096 2.00000 61 -18.7735 2.00000 62 -18.7511 2.00000 63 -13.4238 2.00000 64 -13.4235 2.00000 65 -12.8446 2.00000 66 -12.8444 2.00000 67 -12.7841 2.00000 68 -12.7835 2.00000 69 -12.7031 2.00000 70 -12.7030 2.00000 71 -11.4838 2.00000 72 -11.4834 2.00000 73 -11.4749 2.00000 74 -11.4741 2.00000 75 -11.4471 2.00000 76 -11.4468 2.00000 77 -11.1856 2.00000 78 -11.1856 2.00000 79 -11.1627 2.00000 80 -11.1623 2.00000 81 -11.1513 2.00000 82 -11.1509 2.00000 83 -11.1277 2.00000 84 -11.1276 2.00000 85 -11.0950 2.00000 86 -11.0949 2.00000 87 -11.0644 2.00000 88 -11.0643 2.00000 89 -11.0418 2.00000 90 -11.0416 2.00000 91 -11.0383 2.00000 92 -11.0381 2.00000 93 -11.0255 2.00000 94 -11.0253 2.00000 95 -9.4406 2.00000 96 -9.2473 2.00000 97 -9.2343 2.00000 98 -9.1028 2.00000 99 -9.0537 2.00000 100 -8.9169 2.00000 101 -8.8997 2.00000 102 -8.7348 2.00000 103 -8.0231 2.00000 104 -7.9568 2.00000 105 -7.9179 2.00000 106 -7.7133 2.00000 107 -7.7079 2.00000 108 -7.6676 2.00000 109 -7.6256 2.00000 110 -7.5801 2.00000 111 -7.5598 2.00000 112 -7.5543 2.00000 113 -7.4938 2.00000 114 -7.4337 2.00000 115 -7.4085 2.00000 116 -7.3897 2.00000 117 -7.3714 2.00000 118 -7.3555 2.00000 119 -7.2967 2.00000 120 -7.2890 2.00000 121 -7.2693 2.00000 122 -7.1922 2.00000 123 -7.1843 2.00000 124 -7.0903 2.00000 125 -7.0669 2.00000 126 -6.9391 2.00000 127 -6.9021 2.00000 128 -6.8949 2.00000 129 -6.7588 2.00000 130 -6.7427 2.00000 131 -6.6992 2.00000 132 -6.6788 2.00000 133 -6.5760 2.00000 134 -6.5586 2.00000 135 -6.5467 2.00000 136 -6.5464 2.00000 137 -6.3811 2.00000 138 -6.3103 2.00000 139 -6.3067 2.00000 140 -6.3039 2.00000 141 -6.2725 2.00000 142 -6.1549 2.00000 143 -6.1493 2.00000 144 -6.1443 2.00000 145 -5.9514 2.00000 146 -5.9409 2.00000 147 -5.7421 2.00000 148 -5.7260 2.00000 149 -5.3209 2.00000 150 -5.2817 2.00000 151 -5.1445 2.00000 152 -5.1339 2.00000 153 -4.9243 2.00000 154 -4.9203 2.00000 155 -4.8377 2.00000 156 -4.8041 2.00000 157 -4.7466 2.00000 158 -4.7208 2.00000 159 -4.5903 2.00000 160 -4.5722 2.00000 161 -4.5705 2.00000 162 -4.5436 2.00000 163 -4.4234 2.00000 164 -4.4135 2.00000 165 -4.3190 2.00000 166 -4.2928 2.00000 167 -4.2323 2.00000 168 -4.1987 2.00000 169 -3.8232 2.00000 170 -3.8029 2.00000 171 -3.7636 2.00000 172 -3.6347 2.00000 173 -3.6000 2.00000 174 -3.5937 2.00000 175 -3.5109 2.00000 176 -3.4480 2.00000 177 -3.3948 2.00000 178 -3.3557 2.00000 179 -3.3551 2.00000 180 -3.3512 2.00000 181 -3.3298 2.00000 182 -3.2502 2.00000 183 -3.2312 2.00000 184 -3.2199 2.00000 185 -3.1962 2.00000 186 -3.1812 2.00000 187 -3.1675 2.00000 188 -3.1346 2.00000 189 -3.1185 2.00000 190 -3.1026 2.00000 191 -3.0779 2.00000 192 -3.0545 2.00000 193 -3.0464 2.00000 194 -2.9523 2.00000 195 -2.9510 2.00000 196 -2.9309 2.00000 197 -2.8870 2.00000 198 -2.8636 2.00000 199 -2.7910 2.00000 200 -2.7853 2.00000 201 -2.7440 2.00000 202 -2.7350 2.00000 203 -2.6376 2.00000 204 -2.6348 2.00000 205 -2.6080 2.00000 206 -2.5839 2.00000 207 -2.5450 2.00000 208 -2.5381 2.00000 209 -2.4011 2.00000 210 -2.3701 2.00000 211 -2.3182 2.00000 212 -2.2954 2.00000 213 -2.2576 2.00000 214 -2.2493 2.00000 215 -2.1903 2.00000 216 -2.1783 2.00000 217 -2.1675 2.00000 218 -2.0407 2.00000 219 -2.0345 2.00000 220 -1.9736 2.00000 221 -1.9734 2.00000 222 -1.9473 2.00000 223 -1.8953 2.00000 224 -1.7954 2.00000 225 -1.7705 2.00000 226 -1.7605 2.00000 227 -1.7480 2.00000 228 -1.7385 2.00000 229 -1.5582 2.00000 230 -1.5424 2.00000 231 -1.5339 2.00000 232 -1.5237 2.00000 233 -1.4899 2.00000 234 -1.4749 2.00000 235 -1.4367 2.00000 236 -1.3988 2.00000 237 -1.3314 2.00000 238 -1.3144 2.00000 239 -1.2658 2.00000 240 -1.2115 2.00000 241 -1.1886 2.00000 242 -1.1870 2.00000 243 -1.1740 2.00000 244 -1.1738 2.00000 245 -1.1264 2.00000 246 -1.1219 2.00000 247 -1.0833 2.00000 248 -1.0454 2.00000 249 -1.0437 2.00000 250 -1.0223 2.00000 251 -1.0019 2.00000 252 -0.9989 2.00000 253 -0.9869 2.00000 254 -0.9780 2.00000 255 -0.9514 2.00000 256 -0.9264 2.00000 257 -0.8992 2.00000 258 -0.8912 2.00000 259 -0.8895 2.00000 260 -0.8738 2.00000 261 -0.8593 2.00000 262 -0.8353 2.00000 263 -0.8161 2.00000 264 -0.8153 2.00000 265 -0.7986 2.00000 266 -0.7853 2.00000 267 -0.7811 2.00000 268 -0.7688 2.00000 269 -0.7205 2.00000 270 -0.7177 2.00000 271 -0.7045 2.00000 272 -0.6816 2.00000 273 -0.6505 2.00000 274 -0.6434 2.00000 275 -0.6079 2.00000 276 -0.5746 2.00000 277 -0.5641 2.00000 278 -0.4918 2.00000 279 -0.3614 2.00000 280 -0.3535 2.00000 281 5.4086 0.00000 282 5.6908 0.00000 283 5.8030 0.00000 284 5.8800 0.00000 285 6.4048 0.00000 286 6.4803 0.00000 287 6.6280 0.00000 288 6.7603 0.00000 289 6.7623 0.00000 290 6.9106 0.00000 291 7.0891 0.00000 292 7.0928 0.00000 293 7.1865 0.00000 294 7.2751 0.00000 295 7.3128 0.00000 296 7.3607 0.00000 297 7.3724 0.00000 298 7.4578 0.00000 299 7.5132 0.00000 300 7.5228 0.00000 301 7.5940 0.00000 302 7.6326 0.00000 303 7.6563 0.00000 304 7.7906 0.00000 305 7.8202 0.00000 306 7.8367 0.00000 307 7.8879 0.00000 308 7.9166 0.00000 309 7.9187 0.00000 310 7.9607 0.00000 311 8.0256 0.00000 312 8.0428 0.00000 313 8.0665 0.00000 314 8.1018 0.00000 315 8.1291 0.00000 316 8.1749 0.00000 317 8.2042 0.00000 318 8.2132 0.00000 319 8.2503 0.00000 320 8.2586 0.00000 321 8.3712 0.00000 322 8.3835 0.00000 323 8.4076 0.00000 324 8.4314 0.00000 325 8.4738 0.00000 326 8.4802 0.00000 327 8.5084 0.00000 328 8.5276 0.00000 329 8.5529 0.00000 330 8.5736 0.00000 331 8.6378 0.00000 332 8.6381 0.00000 333 8.6664 0.00000 334 8.7166 0.00000 335 8.7725 0.00000 336 8.7921 0.00000 337 8.8092 0.00000 338 8.8150 0.00000 339 8.8575 0.00000 340 8.9194 0.00000 341 8.9302 0.00000 342 8.9969 0.00000 343 9.0490 0.00000 344 9.0497 0.00000 345 9.1029 0.00000 346 9.1108 0.00000 347 9.1520 0.00000 348 9.1547 0.00000 349 9.1735 0.00000 350 9.1843 0.00000 351 9.1970 0.00000 352 9.2808 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9688 2.00000 2 -27.9688 2.00000 3 -27.6510 2.00000 4 -27.6510 2.00000 5 -27.5465 2.00000 6 -27.5465 2.00000 7 -27.5402 2.00000 8 -27.5401 2.00000 9 -23.4621 2.00000 10 -23.4558 2.00000 11 -23.3984 2.00000 12 -23.3917 2.00000 13 -23.1316 2.00000 14 -23.1238 2.00000 15 -23.0689 2.00000 16 -23.0662 2.00000 17 -19.9947 2.00000 18 -19.9604 2.00000 19 -19.9233 2.00000 20 -19.8782 2.00000 21 -19.7550 2.00000 22 -19.7550 2.00000 23 -19.7276 2.00000 24 -19.7224 2.00000 25 -19.6738 2.00000 26 -19.6661 2.00000 27 -19.6255 2.00000 28 -19.6253 2.00000 29 -19.5713 2.00000 30 -19.5640 2.00000 31 -19.5447 2.00000 32 -19.5359 2.00000 33 -19.5279 2.00000 34 -19.5126 2.00000 35 -19.4819 2.00000 36 -19.4777 2.00000 37 -19.2955 2.00000 38 -19.2757 2.00000 39 -19.2368 2.00000 40 -19.2169 2.00000 41 -19.2145 2.00000 42 -19.2044 2.00000 43 -19.1921 2.00000 44 -19.1809 2.00000 45 -19.1736 2.00000 46 -19.1696 2.00000 47 -19.1086 2.00000 48 -19.0971 2.00000 49 -19.0864 2.00000 50 -19.0681 2.00000 51 -18.9737 2.00000 52 -18.9395 2.00000 53 -18.9352 2.00000 54 -18.9305 2.00000 55 -18.8914 2.00000 56 -18.8754 2.00000 57 -18.8720 2.00000 58 -18.8713 2.00000 59 -18.8286 2.00000 60 -18.8097 2.00000 61 -18.7736 2.00000 62 -18.7512 2.00000 63 -13.4242 2.00000 64 -13.4231 2.00000 65 -12.8469 2.00000 66 -12.8420 2.00000 67 -12.7852 2.00000 68 -12.7822 2.00000 69 -12.7054 2.00000 70 -12.7007 2.00000 71 -11.4838 2.00000 72 -11.4836 2.00000 73 -11.4763 2.00000 74 -11.4727 2.00000 75 -11.4470 2.00000 76 -11.4469 2.00000 77 -11.1874 2.00000 78 -11.1834 2.00000 79 -11.1630 2.00000 80 -11.1592 2.00000 81 -11.1549 2.00000 82 -11.1517 2.00000 83 -11.1312 2.00000 84 -11.1226 2.00000 85 -11.0971 2.00000 86 -11.0941 2.00000 87 -11.0670 2.00000 88 -11.0618 2.00000 89 -11.0438 2.00000 90 -11.0393 2.00000 91 -11.0392 2.00000 92 -11.0373 2.00000 93 -11.0270 2.00000 94 -11.0239 2.00000 95 -9.4412 2.00000 96 -9.2449 2.00000 97 -9.2318 2.00000 98 -9.0939 2.00000 99 -9.0613 2.00000 100 -8.9188 2.00000 101 -8.9082 2.00000 102 -8.7297 2.00000 103 -8.0253 2.00000 104 -7.9546 2.00000 105 -7.9165 2.00000 106 -7.7237 2.00000 107 -7.6923 2.00000 108 -7.6855 2.00000 109 -7.6225 2.00000 110 -7.5980 2.00000 111 -7.5727 2.00000 112 -7.4959 2.00000 113 -7.4892 2.00000 114 -7.4365 2.00000 115 -7.4302 2.00000 116 -7.3953 2.00000 117 -7.3845 2.00000 118 -7.3100 2.00000 119 -7.3011 2.00000 120 -7.2827 2.00000 121 -7.2793 2.00000 122 -7.2136 2.00000 123 -7.1824 2.00000 124 -7.1075 2.00000 125 -7.0500 2.00000 126 -6.9293 2.00000 127 -6.8927 2.00000 128 -6.8844 2.00000 129 -6.7782 2.00000 130 -6.7709 2.00000 131 -6.6877 2.00000 132 -6.6385 2.00000 133 -6.6205 2.00000 134 -6.6199 2.00000 135 -6.5252 2.00000 136 -6.5062 2.00000 137 -6.3609 2.00000 138 -6.3113 2.00000 139 -6.3094 2.00000 140 -6.3029 2.00000 141 -6.2716 2.00000 142 -6.1803 2.00000 143 -6.1433 2.00000 144 -6.1311 2.00000 145 -5.9668 2.00000 146 -5.9216 2.00000 147 -5.7410 2.00000 148 -5.7336 2.00000 149 -5.3340 2.00000 150 -5.2243 2.00000 151 -5.1834 2.00000 152 -5.1301 2.00000 153 -4.9437 2.00000 154 -4.9137 2.00000 155 -4.8408 2.00000 156 -4.7976 2.00000 157 -4.7894 2.00000 158 -4.6546 2.00000 159 -4.6060 2.00000 160 -4.5660 2.00000 161 -4.5601 2.00000 162 -4.5508 2.00000 163 -4.4637 2.00000 164 -4.4006 2.00000 165 -4.3138 2.00000 166 -4.3008 2.00000 167 -4.2273 2.00000 168 -4.2049 2.00000 169 -3.8161 2.00000 170 -3.8027 2.00000 171 -3.7773 2.00000 172 -3.6320 2.00000 173 -3.6195 2.00000 174 -3.5679 2.00000 175 -3.4872 2.00000 176 -3.4382 2.00000 177 -3.3872 2.00000 178 -3.3843 2.00000 179 -3.3501 2.00000 180 -3.3441 2.00000 181 -3.3237 2.00000 182 -3.2739 2.00000 183 -3.2370 2.00000 184 -3.2172 2.00000 185 -3.1801 2.00000 186 -3.1720 2.00000 187 -3.1656 2.00000 188 -3.1305 2.00000 189 -3.1120 2.00000 190 -3.0990 2.00000 191 -3.0887 2.00000 192 -3.0466 2.00000 193 -3.0443 2.00000 194 -2.9832 2.00000 195 -2.9615 2.00000 196 -2.9493 2.00000 197 -2.8854 2.00000 198 -2.8359 2.00000 199 -2.8040 2.00000 200 -2.7736 2.00000 201 -2.7350 2.00000 202 -2.7214 2.00000 203 -2.6386 2.00000 204 -2.6339 2.00000 205 -2.6180 2.00000 206 -2.5714 2.00000 207 -2.5414 2.00000 208 -2.5302 2.00000 209 -2.4380 2.00000 210 -2.3566 2.00000 211 -2.3083 2.00000 212 -2.2953 2.00000 213 -2.2687 2.00000 214 -2.2455 2.00000 215 -2.1958 2.00000 216 -2.1678 2.00000 217 -2.1676 2.00000 218 -2.0457 2.00000 219 -2.0072 2.00000 220 -2.0009 2.00000 221 -1.9715 2.00000 222 -1.9613 2.00000 223 -1.8989 2.00000 224 -1.7907 2.00000 225 -1.7845 2.00000 226 -1.7648 2.00000 227 -1.7564 2.00000 228 -1.7361 2.00000 229 -1.5532 2.00000 230 -1.5409 2.00000 231 -1.5319 2.00000 232 -1.5223 2.00000 233 -1.4757 2.00000 234 -1.4752 2.00000 235 -1.4274 2.00000 236 -1.3963 2.00000 237 -1.3327 2.00000 238 -1.3034 2.00000 239 -1.2557 2.00000 240 -1.2441 2.00000 241 -1.2168 2.00000 242 -1.2088 2.00000 243 -1.1745 2.00000 244 -1.1611 2.00000 245 -1.1399 2.00000 246 -1.1286 2.00000 247 -1.0714 2.00000 248 -1.0606 2.00000 249 -1.0404 2.00000 250 -1.0076 2.00000 251 -1.0005 2.00000 252 -1.0000 2.00000 253 -0.9492 2.00000 254 -0.9470 2.00000 255 -0.9257 2.00000 256 -0.9170 2.00000 257 -0.9170 2.00000 258 -0.9109 2.00000 259 -0.8852 2.00000 260 -0.8580 2.00000 261 -0.8578 2.00000 262 -0.8564 2.00000 263 -0.8549 2.00000 264 -0.8238 2.00000 265 -0.8078 2.00000 266 -0.7847 2.00000 267 -0.7516 2.00000 268 -0.7505 2.00000 269 -0.7263 2.00000 270 -0.7166 2.00000 271 -0.7057 2.00000 272 -0.6647 2.00000 273 -0.6518 2.00000 274 -0.6490 2.00000 275 -0.6292 2.00000 276 -0.5971 2.00000 277 -0.5550 2.00000 278 -0.4923 2.00000 279 -0.3541 2.00000 280 -0.3504 2.00000 281 5.4970 0.00000 282 5.7122 0.00000 283 5.9537 0.00000 284 6.0014 0.00000 285 6.0583 0.00000 286 6.2159 0.00000 287 6.3708 0.00000 288 6.7080 0.00000 289 6.9964 0.00000 290 7.0159 0.00000 291 7.1699 0.00000 292 7.2196 0.00000 293 7.2468 0.00000 294 7.3026 0.00000 295 7.3332 0.00000 296 7.3794 0.00000 297 7.4039 0.00000 298 7.4094 0.00000 299 7.4550 0.00000 300 7.5768 0.00000 301 7.6167 0.00000 302 7.6602 0.00000 303 7.7641 0.00000 304 7.7696 0.00000 305 7.7849 0.00000 306 7.8429 0.00000 307 7.8851 0.00000 308 7.8852 0.00000 309 7.9129 0.00000 310 7.9916 0.00000 311 8.0071 0.00000 312 8.0616 0.00000 313 8.0749 0.00000 314 8.1247 0.00000 315 8.1386 0.00000 316 8.1489 0.00000 317 8.1600 0.00000 318 8.2231 0.00000 319 8.2438 0.00000 320 8.2747 0.00000 321 8.3025 0.00000 322 8.3405 0.00000 323 8.3808 0.00000 324 8.3970 0.00000 325 8.4140 0.00000 326 8.4388 0.00000 327 8.4757 0.00000 328 8.5544 0.00000 329 8.5715 0.00000 330 8.5971 0.00000 331 8.6133 0.00000 332 8.6579 0.00000 333 8.7095 0.00000 334 8.7642 0.00000 335 8.7827 0.00000 336 8.7960 0.00000 337 8.7969 0.00000 338 8.8567 0.00000 339 8.8722 0.00000 340 8.8940 0.00000 341 8.9085 0.00000 342 8.9195 0.00000 343 8.9245 0.00000 344 9.0563 0.00000 345 9.0638 0.00000 346 9.1150 0.00000 347 9.1740 0.00000 348 9.2158 0.00000 349 9.2387 0.00000 350 9.2549 0.00000 351 9.2559 0.00000 352 9.2705 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.156 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.156 -2.163 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.721 0.000 -0.000 -16.475 0.000 -0.000 -0.001 -0.001 0.000 -16.724 0.001 0.000 -16.478 0.001 -0.001 -0.001 -0.000 0.001 -16.723 -0.000 0.001 -16.477 0.000 0.000 -16.475 0.000 -0.000 -16.226 0.000 -0.000 -0.001 -0.001 0.000 -16.478 0.001 0.000 -16.229 0.001 -0.001 -0.001 -0.000 0.001 -16.477 -0.000 0.001 -16.228 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.001 -0.006 0.225 0.000 0.086 0.014 0.000 -0.074 -0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.419 0.000 0.000 -1.389 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.018 0.086 0.000 3.228 0.002 0.000 -1.237 0.008 0.000 0.000 0.033 -0.013 -0.004 -0.025 0.014 0.000 0.002 3.340 0.000 0.008 -1.331 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.389 0.000 0.000 1.370 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.074 0.000 -1.237 0.008 0.000 1.254 -0.017 0.000 0.000 -0.027 0.014 0.004 0.026 -0.000 0.000 0.008 -1.331 0.000 -0.017 1.332 0.000 0.000 0.014 0.008 0.013 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.000 0.000 -0.004 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998413 Edisp (eV): -12.72893 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.99739 1160.99739 1160.99739 Ewald -5435.94325 -8343.07418 -7280.63442 0.00000 0.00000 400.65143 Hartree 5824.54847 3862.46065 4337.88163 -0.00001 -0.00001 267.70132 E(xc) -2509.69755 -2514.18894 -2510.80056 0.00015 0.00003 1.26150 Local -8680.50573 -4019.24104 -5350.13663 0.00178 0.00002 -645.54230 n-local -688.27055 -696.72337 -688.27440 -0.01441 -0.00007 -1.87184 augment 157.29320 170.45710 155.97994 -0.00140 -0.00018 -0.60660 Kinetic 10184.99900 10394.22877 10188.00795 0.06283 0.00122 -22.11402 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83884 -14.94394 -13.61500 -0.00000 0.00000 0.35611 ------------------------------------------------------------------------------------- Total -0.41786 -0.02756 -0.59410 0.00000 0.00000 -0.16440 in kB -0.45014 -0.02969 -0.63999 0.00000 0.00000 -0.17710 external pressure = -0.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.28 direct lattice vectors reciprocal lattice vectors 19.739298176 0.000000000 -0.104866280 0.050684996 -0.062547008 0.004636828 9.869649088 7.993987446 -0.052433140 0.000000000 0.125094017 0.000000000 -0.862683341 0.000000000 9.429960158 0.000563645 0.000000000 0.106096551 length of vectors 19.739576729 12.701045534 9.469338474 0.080638683 0.125094017 0.106098048 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.786E-05 0.484E+02 0.127E+03 0.944E-11 -.489E+02 0.582E+00 0.271E-19 0.501E+00 0.122E-02 0.150E-07 0.339E-03 0.127E+03 -.786E-05 -.484E+02 -.127E+03 -.850E-11 0.489E+02 -.582E+00 -.271E-19 -.501E+00 -.122E-02 -.150E-07 -.339E-03 -.133E+03 0.257E-05 0.597E+02 0.132E+03 0.110E-10 -.599E+02 0.601E+00 -.847E-21 0.139E+00 0.144E-02 0.425E-07 -.235E-02 0.133E+03 -.257E-05 -.597E+02 -.132E+03 0.387E-11 0.599E+02 -.601E+00 0.847E-21 -.139E+00 -.144E-02 -.425E-07 0.235E-02 -.347E+02 -.781E+02 -.639E+02 0.341E+02 0.775E+02 0.644E+02 0.485E+00 0.574E+00 -.453E+00 -.207E-03 -.478E-04 0.143E-02 0.347E+02 -.781E+02 0.639E+02 -.341E+02 0.775E+02 -.644E+02 -.485E+00 0.574E+00 0.453E+00 0.207E-03 -.478E-04 -.143E-02 0.347E+02 0.781E+02 0.639E+02 -.341E+02 -.775E+02 -.644E+02 -.485E+00 -.574E+00 0.453E+00 0.207E-03 0.478E-04 -.143E-02 -.347E+02 0.781E+02 -.639E+02 0.341E+02 -.775E+02 0.644E+02 0.485E+00 -.574E+00 -.453E+00 -.207E-03 0.478E-04 0.143E-02 -.726E-12 -.197E-14 -.218E-11 0.133E-12 0.991E-13 0.367E-13 0.252E-28 0.000E+00 -.101E-27 0.168E-12 0.151E-12 0.736E-12 0.177E-14 0.103E-12 0.150E-13 0.676E-12 0.190E-12 0.797E-14 -.631E-29 0.000E+00 0.126E-28 0.815E-12 -.276E-12 -.331E-14 -.442E-13 -.198E-13 -.316E-13 -.829E-13 0.230E-13 0.741E-13 0.884E-28 0.000E+00 -.101E-27 0.405E-12 0.382E-12 0.328E-12 -.492E-12 -.392E-12 0.185E-11 -.221E-12 -.158E-12 -.514E-13 -.473E-28 0.000E+00 -.101E-27 0.259E-12 -.448E-12 -.385E-12 -.150E+01 0.127E+01 0.236E+01 0.144E+01 -.114E+01 -.274E+01 0.556E-01 -.934E-01 0.344E+00 0.476E-04 0.303E-03 -.550E-03 0.150E+01 0.127E+01 -.236E+01 -.144E+01 -.114E+01 0.274E+01 -.556E-01 -.934E-01 -.344E+00 -.476E-04 0.303E-03 0.550E-03 0.150E+01 -.127E+01 -.236E+01 -.144E+01 0.114E+01 0.274E+01 -.556E-01 0.934E-01 -.344E+00 -.476E-04 -.303E-03 0.550E-03 -.150E+01 -.127E+01 0.236E+01 0.144E+01 0.114E+01 -.274E+01 0.556E-01 0.934E-01 0.344E+00 0.476E-04 -.303E-03 -.550E-03 -.530E+02 -.704E+00 -.332E+01 0.521E+02 -.102E+01 0.407E+01 0.957E+00 0.174E+01 -.746E+00 0.140E-02 0.102E-02 -.195E-03 0.530E+02 -.704E+00 0.332E+01 -.521E+02 -.102E+01 -.407E+01 -.957E+00 0.174E+01 0.746E+00 -.140E-02 0.102E-02 0.195E-03 0.530E+02 0.704E+00 0.332E+01 -.521E+02 0.102E+01 -.407E+01 -.957E+00 -.174E+01 0.746E+00 -.140E-02 -.102E-02 0.195E-03 -.530E+02 0.704E+00 -.332E+01 0.521E+02 0.102E+01 0.407E+01 0.957E+00 -.174E+01 -.746E+00 0.140E-02 -.102E-02 -.195E-03 0.495E+02 0.186E+01 0.109E+02 -.519E+02 -.621E+00 -.108E+02 0.236E+01 -.124E+01 -.118E+00 -.130E-02 0.708E-03 0.531E-03 -.495E+02 0.186E+01 -.109E+02 0.519E+02 -.621E+00 0.108E+02 -.236E+01 -.124E+01 0.118E+00 0.130E-02 0.708E-03 -.531E-03 -.495E+02 -.186E+01 -.109E+02 0.519E+02 0.621E+00 0.108E+02 -.236E+01 0.124E+01 0.118E+00 0.130E-02 -.708E-03 -.531E-03 0.495E+02 -.186E+01 0.109E+02 -.519E+02 0.621E+00 -.108E+02 0.236E+01 0.124E+01 -.118E+00 -.130E-02 -.708E-03 0.531E-03 0.113E+02 -.417E-05 -.548E+02 -.117E+02 -.416E-11 0.550E+02 0.398E+00 0.000E+00 -.207E+00 0.193E-02 0.200E-07 -.994E-03 -.113E+02 0.417E-05 0.548E+02 0.117E+02 0.700E-11 -.550E+02 -.398E+00 0.000E+00 0.207E+00 -.193E-02 -.200E-07 0.994E-03 0.335E+02 0.162E-05 0.733E+02 -.341E+02 -.435E-11 -.738E+02 0.627E+00 0.542E-19 0.543E+00 0.107E-02 0.190E-07 -.166E-02 -.335E+02 -.162E-05 -.733E+02 0.341E+02 0.488E-11 0.738E+02 -.627E+00 -.542E-19 -.543E+00 -.107E-02 -.190E-07 0.166E-02 0.192E+02 -.792E+02 0.292E+02 -.195E+02 0.793E+02 -.295E+02 0.334E+00 -.110E+00 0.305E+00 0.187E-02 -.163E-02 0.562E-03 -.192E+02 -.792E+02 -.292E+02 0.195E+02 0.793E+02 0.295E+02 -.334E+00 -.110E+00 -.305E+00 -.187E-02 -.163E-02 -.562E-03 -.192E+02 0.792E+02 -.292E+02 0.195E+02 -.793E+02 0.295E+02 -.334E+00 0.110E+00 -.305E+00 -.187E-02 0.163E-02 -.562E-03 0.192E+02 0.792E+02 0.292E+02 -.195E+02 -.793E+02 -.295E+02 0.334E+00 0.110E+00 0.305E+00 0.187E-02 0.163E-02 0.562E-03 0.250E+02 -.218E+03 0.966E+02 -.352E+02 0.253E+03 -.116E+03 0.102E+02 -.356E+02 0.196E+02 0.554E-03 0.771E-03 0.981E-03 -.250E+02 -.218E+03 -.966E+02 0.352E+02 0.253E+03 0.116E+03 -.102E+02 -.356E+02 -.196E+02 -.554E-03 0.771E-03 -.981E-03 -.250E+02 0.218E+03 -.966E+02 0.352E+02 -.253E+03 0.116E+03 -.102E+02 0.356E+02 -.196E+02 -.554E-03 -.771E-03 -.981E-03 0.250E+02 0.218E+03 0.966E+02 -.352E+02 -.253E+03 -.116E+03 0.102E+02 0.356E+02 0.196E+02 0.554E-03 -.771E-03 0.981E-03 0.808E+01 0.226E+03 0.112E+03 -.165E+02 -.262E+03 -.134E+03 0.841E+01 0.362E+02 0.219E+02 0.415E-03 0.139E-02 -.151E-02 -.808E+01 0.226E+03 -.112E+03 0.165E+02 -.262E+03 0.134E+03 -.841E+01 0.362E+02 -.219E+02 -.415E-03 0.139E-02 0.151E-02 -.808E+01 -.226E+03 -.112E+03 0.165E+02 0.262E+03 0.134E+03 -.841E+01 -.362E+02 -.219E+02 -.415E-03 -.139E-02 0.151E-02 0.808E+01 -.226E+03 0.112E+03 -.165E+02 0.262E+03 -.134E+03 0.841E+01 -.362E+02 0.219E+02 0.415E-03 -.139E-02 -.151E-02 0.360E+02 0.412E+01 -.233E+03 -.502E+02 -.510E+01 0.274E+03 0.143E+02 0.972E+00 -.415E+02 -.218E-03 0.140E-02 -.105E-02 -.360E+02 0.412E+01 0.233E+03 0.502E+02 -.510E+01 -.274E+03 -.143E+02 0.972E+00 0.415E+02 0.218E-03 0.140E-02 0.105E-02 -.360E+02 -.412E+01 0.233E+03 0.502E+02 0.510E+01 -.274E+03 -.143E+02 -.972E+00 0.415E+02 0.218E-03 -.140E-02 0.105E-02 0.360E+02 -.412E+01 -.233E+03 -.502E+02 0.510E+01 0.274E+03 0.143E+02 -.972E+00 -.415E+02 -.218E-03 -.140E-02 -.105E-02 -.106E+02 -.201E+03 0.105E+03 0.216E+01 0.235E+03 -.123E+03 0.845E+01 -.340E+02 0.176E+02 -.154E-03 0.138E-02 -.695E-03 0.106E+02 -.201E+03 -.105E+03 -.216E+01 0.235E+03 0.123E+03 -.845E+01 -.340E+02 -.176E+02 0.154E-03 0.138E-02 0.695E-03 0.106E+02 0.201E+03 -.105E+03 -.216E+01 -.235E+03 0.123E+03 -.845E+01 0.340E+02 -.176E+02 0.154E-03 -.138E-02 0.695E-03 -.106E+02 0.201E+03 0.105E+03 0.216E+01 -.235E+03 -.123E+03 0.845E+01 0.340E+02 0.176E+02 -.154E-03 -.138E-02 -.695E-03 0.140E+02 0.196E+03 0.107E+03 -.248E+02 -.228E+03 -.125E+03 0.109E+02 0.324E+02 0.174E+02 0.942E-03 -.907E-03 -.197E-02 -.140E+02 0.196E+03 -.107E+03 0.248E+02 -.228E+03 0.125E+03 -.109E+02 0.324E+02 -.174E+02 -.942E-03 -.907E-03 0.197E-02 -.140E+02 -.196E+03 -.107E+03 0.248E+02 0.228E+03 0.125E+03 -.109E+02 -.324E+02 -.174E+02 -.942E-03 0.907E-03 0.197E-02 0.140E+02 -.196E+03 0.107E+03 -.248E+02 0.228E+03 -.125E+03 0.109E+02 -.324E+02 0.174E+02 0.942E-03 0.907E-03 -.197E-02 0.284E+02 -.231E+01 -.220E+03 -.410E+02 0.313E+01 0.259E+03 0.126E+02 -.791E+00 -.389E+02 0.242E-02 0.137E-02 -.273E-02 -.284E+02 -.231E+01 0.220E+03 0.410E+02 0.313E+01 -.259E+03 -.126E+02 -.791E+00 0.389E+02 -.242E-02 0.137E-02 0.273E-02 -.284E+02 0.231E+01 0.220E+03 0.410E+02 -.313E+01 -.259E+03 -.126E+02 0.791E+00 0.389E+02 -.242E-02 -.137E-02 0.273E-02 0.284E+02 0.231E+01 -.220E+03 -.410E+02 -.313E+01 0.259E+03 0.126E+02 0.791E+00 -.389E+02 0.242E-02 -.137E-02 -.273E-02 -.246E+03 -.500E+02 -.111E+02 0.287E+03 0.567E+02 0.150E+02 -.404E+02 -.661E+01 -.392E+01 0.403E-02 0.327E-03 -.119E-02 0.246E+03 -.500E+02 0.111E+02 -.287E+03 0.567E+02 -.150E+02 0.404E+02 -.661E+01 0.392E+01 -.403E-02 0.327E-03 0.119E-02 0.246E+03 0.500E+02 0.111E+02 -.287E+03 -.567E+02 -.150E+02 0.404E+02 0.661E+01 0.392E+01 -.403E-02 -.327E-03 0.119E-02 -.246E+03 0.500E+02 -.111E+02 0.287E+03 -.567E+02 0.150E+02 -.404E+02 0.661E+01 -.392E+01 0.403E-02 -.327E-03 -.119E-02 -.272E+03 0.190E+02 -.114E+01 0.319E+03 -.206E+02 0.195E+01 -.471E+02 0.160E+01 -.840E+00 -.182E-02 0.118E-02 -.556E-03 0.272E+03 0.190E+02 0.114E+01 -.319E+03 -.206E+02 -.195E+01 0.471E+02 0.160E+01 0.840E+00 0.182E-02 0.119E-02 0.556E-03 0.272E+03 -.190E+02 0.114E+01 -.319E+03 0.206E+02 -.195E+01 0.471E+02 -.160E+01 0.840E+00 0.182E-02 -.118E-02 0.556E-03 -.272E+03 -.190E+02 -.114E+01 0.319E+03 0.206E+02 0.195E+01 -.471E+02 -.160E+01 -.840E+00 -.182E-02 -.119E-02 -.556E-03 -.737E+01 -.248E-05 -.117E+03 -.706E+01 0.233E-11 0.845E+02 0.144E+02 0.000E+00 0.325E+02 0.818E-04 -.207E-07 -.574E-03 0.737E+01 0.248E-05 0.117E+03 0.706E+01 -.145E-11 -.845E+02 -.144E+02 0.000E+00 -.325E+02 -.818E-04 0.207E-07 0.574E-03 -.139E+01 0.556E-05 -.105E+03 -.209E+01 0.332E-11 0.716E+02 0.350E+01 0.000E+00 0.331E+02 0.188E-02 -.133E-07 0.295E-02 0.139E+01 -.556E-05 0.105E+03 0.209E+01 -.256E-11 -.716E+02 -.350E+01 0.000E+00 -.331E+02 -.188E-02 0.133E-07 -.295E-02 0.221E+02 0.529E+02 0.236E+00 -.281E+02 -.204E+02 -.939E+01 0.607E+01 -.326E+02 0.919E+01 -.189E-02 0.187E-03 -.130E-02 -.221E+02 0.529E+02 -.236E+00 0.281E+02 -.204E+02 0.939E+01 -.607E+01 -.326E+02 -.919E+01 0.189E-02 0.188E-03 0.130E-02 -.221E+02 -.529E+02 -.236E+00 0.281E+02 0.204E+02 0.939E+01 -.607E+01 0.326E+02 -.919E+01 0.189E-02 -.187E-03 0.130E-02 0.221E+02 -.529E+02 0.236E+00 -.281E+02 0.204E+02 -.939E+01 0.607E+01 0.326E+02 0.919E+01 -.189E-02 -.188E-03 -.130E-02 0.200E+02 -.109E+03 0.143E+03 -.567E+02 0.103E+03 -.159E+03 0.366E+02 0.579E+01 0.161E+02 -.199E-02 0.168E-03 -.119E-02 -.200E+02 -.109E+03 -.143E+03 0.567E+02 0.103E+03 0.159E+03 -.366E+02 0.579E+01 -.161E+02 0.199E-02 0.168E-03 0.119E-02 -.200E+02 0.109E+03 -.143E+03 0.567E+02 -.103E+03 0.159E+03 -.366E+02 -.579E+01 -.161E+02 0.199E-02 -.168E-03 0.119E-02 0.200E+02 0.109E+03 0.143E+03 -.567E+02 -.103E+03 -.159E+03 0.366E+02 -.579E+01 0.161E+02 -.199E-02 -.168E-03 -.119E-02 0.243E+02 0.112E+03 0.929E+02 -.615E+02 -.100E+03 -.931E+02 0.372E+02 -.111E+02 0.184E+00 0.983E-03 -.190E-02 0.612E-02 -.243E+02 0.112E+03 -.929E+02 0.615E+02 -.100E+03 0.931E+02 -.372E+02 -.111E+02 -.184E+00 -.983E-03 -.190E-02 -.612E-02 -.243E+02 -.112E+03 -.929E+02 0.615E+02 0.100E+03 0.931E+02 -.372E+02 0.111E+02 -.184E+00 -.983E-03 0.190E-02 -.612E-02 0.243E+02 -.112E+03 0.929E+02 -.615E+02 0.100E+03 -.931E+02 0.372E+02 0.111E+02 0.184E+00 0.983E-03 0.190E-02 0.612E-02 -.186E+02 0.340E+02 -.290E+02 0.398E+02 -.120E+02 0.419E+02 -.212E+02 -.220E+02 -.129E+02 0.161E-02 0.189E-02 -.155E-02 0.186E+02 0.340E+02 0.290E+02 -.398E+02 -.120E+02 -.419E+02 0.212E+02 -.220E+02 0.129E+02 -.161E-02 0.189E-02 0.155E-02 0.186E+02 -.340E+02 0.290E+02 -.398E+02 0.120E+02 -.419E+02 0.212E+02 0.220E+02 0.129E+02 -.161E-02 -.189E-02 0.155E-02 -.186E+02 -.340E+02 -.290E+02 0.398E+02 0.120E+02 0.419E+02 -.212E+02 0.220E+02 -.129E+02 0.161E-02 -.189E-02 -.155E-02 0.360E+02 -.605E-05 -.483E+02 -.643E+02 -.331E-11 0.256E+02 0.283E+02 0.000E+00 0.227E+02 -.275E-02 -.996E-07 0.272E-02 -.360E+02 0.605E-05 0.483E+02 0.643E+02 0.515E-11 -.256E+02 -.283E+02 0.000E+00 -.227E+02 0.275E-02 0.996E-07 -.272E-02 -.726E+02 -.825E-05 -.355E+02 0.805E+02 0.189E-12 0.369E+02 -.788E+01 0.212E-21 -.137E+01 0.107E-03 -.900E-08 -.796E-04 0.726E+02 0.825E-05 0.355E+02 -.805E+02 0.810E-13 -.369E+02 0.788E+01 -.212E-21 0.137E+01 -.107E-03 0.900E-08 0.796E-04 0.309E+02 -.414E-06 -.923E+02 -.348E+02 0.473E-12 0.998E+02 0.392E+01 0.000E+00 -.749E+01 0.501E-04 0.172E-07 -.321E-03 -.309E+02 0.414E-06 0.923E+02 0.348E+02 -.440E-12 -.998E+02 -.392E+01 0.000E+00 0.749E+01 -.501E-04 -.172E-07 0.321E-03 -.527E+02 0.183E-06 -.393E+02 0.594E+02 -.419E-12 0.423E+02 -.670E+01 0.424E-21 -.296E+01 0.425E-03 0.263E-08 0.416E-03 0.527E+02 -.183E-06 0.393E+02 -.594E+02 0.588E-12 -.423E+02 0.670E+01 -.424E-21 0.296E+01 -.425E-03 -.264E-08 -.416E-03 0.493E+02 0.255E-05 -.875E+02 -.547E+02 0.290E-12 0.941E+02 0.531E+01 0.000E+00 -.655E+01 -.160E-04 -.107E-07 0.453E-03 -.493E+02 -.255E-05 0.875E+02 0.547E+02 -.147E-12 -.941E+02 -.531E+01 0.000E+00 0.655E+01 0.160E-04 0.107E-07 -.453E-03 -.363E+02 0.277E+02 -.479E+02 0.407E+02 -.296E+02 0.531E+02 -.440E+01 0.195E+01 -.511E+01 0.456E-04 0.461E-04 0.140E-03 0.363E+02 0.277E+02 0.479E+02 -.407E+02 -.296E+02 -.531E+02 0.440E+01 0.195E+01 0.511E+01 -.456E-04 0.461E-04 -.140E-03 0.363E+02 -.277E+02 0.479E+02 -.407E+02 0.296E+02 -.531E+02 0.440E+01 -.195E+01 0.511E+01 -.456E-04 -.461E-04 -.140E-03 -.363E+02 -.277E+02 -.479E+02 0.407E+02 0.296E+02 0.531E+02 -.440E+01 -.195E+01 -.511E+01 0.456E-04 -.461E-04 0.140E-03 0.387E+02 0.660E+02 0.212E+02 -.427E+02 -.722E+02 -.232E+02 0.399E+01 0.616E+01 0.203E+01 0.338E-03 0.312E-03 0.965E-04 -.387E+02 0.660E+02 -.212E+02 0.427E+02 -.722E+02 0.232E+02 -.399E+01 0.616E+01 -.203E+01 -.338E-03 0.312E-03 -.965E-04 -.387E+02 -.660E+02 -.212E+02 0.427E+02 0.722E+02 0.232E+02 -.399E+01 -.616E+01 -.203E+01 -.338E-03 -.312E-03 -.965E-04 0.387E+02 -.660E+02 0.212E+02 -.427E+02 0.722E+02 -.232E+02 0.399E+01 -.616E+01 0.203E+01 0.338E-03 -.312E-03 0.965E-04 -.614E+02 -.174E+02 0.485E+02 0.683E+02 0.168E+02 -.525E+02 -.686E+01 0.581E+00 0.399E+01 -.122E-03 0.239E-04 -.518E-04 0.614E+02 -.174E+02 -.485E+02 -.683E+02 0.168E+02 0.525E+02 0.686E+01 0.581E+00 -.399E+01 0.122E-03 0.240E-04 0.518E-04 0.614E+02 0.174E+02 -.485E+02 -.683E+02 -.168E+02 0.525E+02 0.686E+01 -.581E+00 -.399E+01 0.122E-03 -.239E-04 0.518E-04 -.614E+02 0.174E+02 0.485E+02 0.683E+02 -.168E+02 -.525E+02 -.686E+01 -.581E+00 0.399E+01 -.122E-03 -.240E-04 -.518E-04 -.234E+02 -.460E+02 -.242E+02 0.251E+02 0.495E+02 0.309E+02 -.174E+01 -.357E+01 -.677E+01 -.429E-04 -.115E-03 -.392E-03 0.234E+02 -.460E+02 0.242E+02 -.251E+02 0.495E+02 -.309E+02 0.174E+01 -.357E+01 0.677E+01 0.429E-04 -.115E-03 0.392E-03 0.234E+02 0.460E+02 0.242E+02 -.251E+02 -.495E+02 -.309E+02 0.174E+01 0.357E+01 0.677E+01 0.429E-04 0.115E-03 0.392E-03 -.234E+02 0.460E+02 -.242E+02 0.251E+02 -.495E+02 0.309E+02 -.174E+01 0.357E+01 -.677E+01 -.429E-04 0.115E-03 -.392E-03 -.492E+02 0.231E+02 0.644E+02 0.543E+02 -.228E+02 -.710E+02 -.516E+01 -.401E+00 0.658E+01 0.467E-03 -.495E-04 0.604E-04 0.492E+02 0.231E+02 -.644E+02 -.543E+02 -.228E+02 0.710E+02 0.516E+01 -.401E+00 -.658E+01 -.467E-03 -.496E-04 -.604E-04 0.492E+02 -.231E+02 -.644E+02 -.543E+02 0.228E+02 0.710E+02 0.516E+01 0.401E+00 -.658E+01 -.467E-03 0.495E-04 -.604E-04 -.492E+02 -.231E+02 0.644E+02 0.543E+02 0.228E+02 -.710E+02 -.516E+01 0.401E+00 0.658E+01 0.467E-03 0.496E-04 0.604E-04 -.351E+02 0.547E+02 -.236E+02 0.383E+02 -.592E+02 0.294E+02 -.325E+01 0.450E+01 -.589E+01 0.127E-03 0.294E-04 0.302E-03 0.351E+02 0.547E+02 0.236E+02 -.383E+02 -.592E+02 -.294E+02 0.325E+01 0.450E+01 0.589E+01 -.127E-03 0.294E-04 -.302E-03 0.351E+02 -.547E+02 0.236E+02 -.383E+02 0.592E+02 -.294E+02 0.325E+01 -.450E+01 0.589E+01 -.127E-03 -.294E-04 -.302E-03 -.351E+02 -.547E+02 -.236E+02 0.383E+02 0.592E+02 0.294E+02 -.325E+01 -.450E+01 -.589E+01 0.127E-03 -.294E-04 0.302E-03 -.277E+01 0.800E+02 -.281E+01 0.346E+01 -.877E+02 0.219E+01 -.725E+00 0.764E+01 0.624E+00 0.178E-03 0.239E-03 -.526E-04 0.277E+01 0.800E+02 0.281E+01 -.346E+01 -.877E+02 -.219E+01 0.725E+00 0.764E+01 -.624E+00 -.178E-03 0.239E-03 0.526E-04 0.277E+01 -.800E+02 0.281E+01 -.346E+01 0.877E+02 -.219E+01 0.725E+00 -.764E+01 -.624E+00 -.178E-03 -.239E-03 0.526E-04 -.277E+01 -.800E+02 -.281E+01 0.346E+01 0.877E+02 0.219E+01 -.725E+00 -.764E+01 0.624E+00 0.178E-03 -.239E-03 -.526E-04 0.452E+02 -.106E+02 0.208E+02 -.519E+02 0.123E+02 -.246E+02 0.671E+01 -.177E+01 0.375E+01 0.515E-03 0.763E-04 -.224E-04 -.452E+02 -.106E+02 -.208E+02 0.519E+02 0.123E+02 0.246E+02 -.671E+01 -.177E+01 -.375E+01 -.515E-03 0.763E-04 0.224E-04 -.452E+02 0.106E+02 -.208E+02 0.519E+02 -.123E+02 0.246E+02 -.671E+01 0.177E+01 -.375E+01 -.515E-03 -.763E-04 0.224E-04 0.452E+02 0.106E+02 0.208E+02 -.519E+02 -.123E+02 -.246E+02 0.671E+01 0.177E+01 0.375E+01 0.515E-03 -.763E-04 -.224E-04 -.588E+02 -.475E-05 0.161E+02 0.658E+02 0.431E-12 -.185E+02 -.703E+01 0.000E+00 0.244E+01 -.173E-03 -.109E-07 0.165E-03 0.588E+02 0.475E-05 -.161E+02 -.658E+02 -.419E-13 0.185E+02 0.703E+01 0.000E+00 -.244E+01 0.173E-03 0.109E-07 -.165E-03 0.132E+02 -.106E-05 -.788E+02 -.136E+02 -.126E-14 0.869E+02 0.391E+00 0.000E+00 -.809E+01 -.196E-04 0.991E-08 -.358E-03 -.132E+02 0.106E-05 0.788E+02 0.136E+02 0.374E-12 -.869E+02 -.391E+00 0.000E+00 0.809E+01 0.196E-04 -.991E-08 0.358E-03 ----------------------------------------------------------------------------------------------- -.934E-10 -.214E-09 0.638E-10 -.190E-12 -.983E-12 -.142E-12 0.622E-14 -.355E-14 -.888E-14 0.116E-10 0.143E-10 -.111E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38457 0.00000 3.90860 -0.002907 -0.000000 -0.004894 5.49204 0.00000 5.41649 0.002907 -0.000000 0.004894 2.97425 0.00000 8.72738 -0.004135 -0.000000 0.007623 15.90237 0.00000 0.59772 0.004135 -0.000000 -0.007623 22.86307 4.95676 7.82309 -0.002097 0.003848 -0.002653 15.75284 4.95676 1.39714 0.002097 0.003848 0.002653 5.88320 3.03723 1.44957 0.002097 -0.003848 0.002653 12.99342 3.03723 7.87553 -0.002097 -0.003848 -0.002653 9.43831 0.00000 4.66255 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.50348 3.99699 4.68876 -0.000000 -0.000000 0.000000 14.37313 3.99699 4.63633 -0.000000 -0.000000 0.000000 19.55467 4.00167 2.21789 -0.004724 0.012499 -0.024245 19.06124 4.00167 7.00234 0.004724 0.012499 0.024245 9.19159 3.99232 7.05477 0.004724 -0.012499 0.024245 9.68503 3.99232 2.27032 -0.004724 -0.012499 -0.024245 21.19988 5.27974 4.75396 0.024162 -0.001708 0.026990 17.41604 5.27974 4.46626 -0.024162 -0.001708 -0.026990 7.54639 2.71425 4.51870 -0.024162 0.001708 -0.026990 11.33023 2.71425 4.80640 0.024162 0.001708 0.026990 16.94626 2.72810 9.22794 -0.023494 -0.005257 -0.015363 21.66965 2.72810 -0.00771 0.023494 -0.005257 0.015363 11.80000 5.26589 0.04472 0.023494 0.005257 0.015363 7.07661 5.26589 9.28037 -0.023494 0.005257 -0.015363 3.88314 0.00000 2.51369 -0.003921 -0.000000 0.015281 14.99348 0.00000 6.81140 0.003921 -0.000000 -0.015281 2.23770 0.00000 5.67458 -0.002585 -0.000000 0.005059 16.63892 0.00000 3.65052 0.002585 -0.000000 -0.005059 23.24276 6.20045 1.18167 0.006587 0.003940 0.001533 15.37315 6.20045 8.03855 -0.006587 0.003940 -0.001533 5.50350 1.79353 8.09099 -0.006587 -0.003940 -0.001533 13.37311 1.79353 1.23411 0.006587 -0.003940 0.001533 20.33786 3.85495 8.57327 0.007748 0.018800 -0.000159 18.27805 3.85495 0.64696 -0.007748 0.018800 0.000159 8.40840 4.13904 0.69939 -0.007748 -0.018800 0.000159 10.46821 4.13904 8.62570 0.007748 -0.018800 -0.000159 20.79463 4.15251 3.88259 -0.021845 0.017300 0.024722 17.82129 4.15251 5.33764 0.021845 0.017300 -0.024722 7.95164 3.84148 5.39007 0.021845 -0.017300 -0.024722 10.92498 3.84148 3.93502 -0.021845 -0.017300 0.024722 20.62033 5.11549 6.10066 -0.014530 0.008830 -0.053349 17.99558 5.11549 3.11957 0.014530 0.008830 0.053349 8.12593 2.87850 3.17200 0.014530 -0.008830 0.053349 10.75068 2.87850 6.15309 -0.014530 -0.008830 -0.053349 20.75572 6.57810 4.13863 -0.021912 -0.027867 0.014034 17.86020 6.57810 5.08159 0.021912 -0.027867 -0.014034 7.99055 1.41589 5.13403 0.021912 0.027867 -0.014034 10.88607 1.41589 4.19107 -0.021912 0.027867 0.014034 20.28695 1.44024 8.83581 -0.002183 -0.041211 -0.019731 18.32896 1.44024 0.38442 0.002183 -0.041211 0.019731 8.45931 6.55375 0.43685 0.002183 0.041211 0.019731 10.41730 6.55375 8.88824 -0.002183 0.041211 -0.019731 21.13509 2.91500 1.37385 0.011198 0.012145 0.006660 17.48083 2.91500 7.84638 -0.011198 0.012145 -0.006660 7.61118 5.07899 7.89881 -0.011198 -0.012145 -0.006660 11.26544 5.07899 1.42628 0.011198 -0.012145 0.006660 22.68565 5.35609 4.85797 0.021077 -0.004938 -0.001754 15.93027 5.35609 4.36226 -0.021077 -0.004938 0.001754 6.06062 2.63790 4.41469 -0.021077 0.004938 0.001754 12.81600 2.63790 4.91040 0.021077 0.004938 -0.001754 3.40100 2.67537 0.11226 -0.053810 0.016635 -0.003479 15.47562 2.67537 9.21284 0.053810 0.016635 0.003479 25.34526 5.31861 9.16040 0.053810 -0.016635 0.003479 13.27065 5.31861 0.05982 -0.053810 -0.016635 -0.003479 0.72129 0.00000 1.94972 -0.022838 -0.000000 0.016789 18.15532 0.00000 7.37537 0.022838 -0.000000 -0.016789 9.96878 0.00000 6.62038 0.016979 -0.000000 0.003000 8.90784 0.00000 2.70472 -0.016979 -0.000000 -0.003000 3.57901 2.75586 6.06984 0.011954 -0.012956 -0.001115 15.29760 2.75586 3.25525 -0.011954 -0.012956 0.001115 25.16725 5.23812 3.20282 -0.011954 0.012956 0.001115 13.44866 5.23812 6.01741 0.011954 0.012956 -0.001115 20.25663 5.81036 1.50799 -0.024921 0.003825 0.012907 18.35928 5.81036 7.71224 0.024921 0.003825 -0.012907 8.48963 2.18362 7.76467 0.024921 -0.003825 -0.012907 10.38698 2.18362 1.56042 -0.024921 -0.003825 0.012907 19.74254 2.24054 6.14936 -0.006230 -0.006719 0.000277 18.87338 2.24054 3.07086 0.006230 -0.006719 -0.000277 9.00373 5.75344 3.12330 0.006230 0.006719 -0.000277 9.87289 5.75344 6.20180 -0.006230 0.006719 0.000277 3.60068 2.98638 3.15771 -0.029220 -0.005949 -0.009206 15.27594 2.98638 6.16739 0.029220 -0.005949 0.009206 25.14559 5.00760 6.11495 0.029220 0.005949 0.009206 13.47033 5.00760 3.10527 -0.029220 0.005949 -0.009206 12.22384 0.00000 7.92888 -0.006117 -0.000000 -0.010996 6.65278 0.00000 1.39622 0.006117 -0.000000 0.010996 1.68755 0.00000 2.13393 0.008952 -0.000000 0.002998 17.18907 0.00000 7.19116 -0.008952 -0.000000 -0.002998 0.28164 0.00000 2.81667 -0.004550 -0.000000 -0.008872 18.59498 0.00000 6.50842 0.004550 -0.000000 0.008872 10.87747 0.00000 7.03741 0.000652 -0.000000 -0.011136 7.99915 0.00000 2.28769 -0.000652 -0.000000 0.011136 9.36000 0.00000 7.37763 0.013195 -0.000000 0.008608 9.51661 0.00000 1.94747 -0.013195 -0.000000 -0.008608 4.20574 2.45335 6.79696 0.011473 -0.011232 -0.000161 14.67088 2.45335 2.52813 -0.011473 -0.011232 0.000161 24.54053 5.54064 2.47570 -0.011473 0.011232 0.000161 14.07539 5.54064 6.74453 0.011473 0.011232 -0.000161 3.07258 1.94099 5.81442 0.002567 0.006330 0.010286 15.80404 1.94099 3.51067 -0.002567 0.006330 -0.010286 25.67369 6.05300 3.45824 -0.002567 -0.006330 -0.010286 12.94222 6.05300 5.76199 0.002567 -0.006330 0.010286 21.11834 5.74112 1.03378 0.040550 0.007718 -0.004488 17.49757 5.74112 8.18645 -0.040550 0.007718 0.004488 7.62792 2.25287 8.23888 -0.040550 -0.007718 0.004488 11.24869 2.25287 1.08621 0.040550 -0.007718 -0.004488 20.49747 6.25631 2.35712 -0.008224 0.003182 -0.004092 18.11844 6.25631 6.86311 0.008224 0.003182 0.004092 8.24879 1.73768 6.91554 0.008224 -0.003182 0.004092 10.62783 1.73768 2.40955 -0.008224 -0.003182 -0.004092 20.36391 2.28041 5.39801 -0.002204 -0.009398 -0.000315 18.25200 2.28041 3.82221 0.002204 -0.009398 0.000315 8.38235 5.71358 3.87465 0.002204 0.009398 0.000315 10.49427 5.71358 5.45045 -0.002204 0.009398 -0.000315 20.16082 1.69377 6.85238 0.012951 0.010195 -0.035154 18.45509 1.69377 2.36785 -0.012951 0.010195 0.035154 8.58544 6.30022 2.42029 -0.012951 -0.010195 0.035154 10.29117 6.30022 6.90481 0.012951 -0.010195 -0.035154 3.68622 2.00367 3.07147 -0.006643 0.012861 0.009244 15.19040 2.00367 6.25362 0.006643 0.012861 -0.009244 25.06005 5.99032 6.20119 0.006643 -0.012861 -0.009244 13.55587 5.99032 3.01904 -0.006643 -0.012861 0.009244 22.49674 3.19501 2.57943 0.032156 -0.010350 0.020666 16.11918 3.19501 6.64080 -0.032156 -0.010350 -0.020666 6.24953 4.79898 6.69323 -0.032156 0.010350 -0.020666 12.62709 4.79898 2.63186 0.032156 0.010350 0.020666 13.17153 0.00000 7.63054 -0.006887 -0.000000 -0.004682 5.70509 0.00000 1.69456 0.006887 -0.000000 0.004682 12.20322 0.00000 8.91087 -0.000349 -0.000000 -0.021024 6.67340 0.00000 0.41422 0.000349 -0.000000 0.021024 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1997659620 eV energy without entropy= -689.1997659620 energy(sigma->0) = -689.19976596 d Force = 0.2190431E-03[-0.123E-03, 0.561E-03] d Energy = 0.3707245E-03-0.152E-03 d Force =-0.1770891E+01[-0.177E+01,-0.177E+01] d Ewald =-0.5802447E+00-0.119E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1770632E-02 (-0.1339499E-01) number of electron 559.9999902 magnetization augmentation part 35.1075373 magnetization free energy = -0.676472608221E+03 energy without entropy= -0.676472608221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2578058E-03 (-0.3120471E-03) number of electron 559.9999902 magnetization augmentation part 35.1053869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0026 1.0026 free energy = -0.676472866026E+03 energy without entropy= -0.676472866026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1693439E-04 (-0.6564303E-05) number of electron 559.9999902 magnetization augmentation part 35.1049011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5036 1.0616 1.9456 free energy = -0.676472849092E+03 energy without entropy= -0.676472849092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1733359E-05 (-0.4506457E-05) number of electron 559.9999902 magnetization augmentation part 35.1049011 magnetization free energy = -0.676472847359E+03 energy without entropy= -0.676472847359E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2446 2 -35.2446 3 -34.9091 4 -34.9091 5 -34.8097 6 -34.8097 7 -34.8097 8 -34.8097 9 -38.8986 10 -38.9591 11 -38.8390 12 -38.8390 13 -38.8344 14 -38.8344 15 -38.8344 16 -38.8344 17 -95.0150 18 -95.0150 19 -95.0150 20 -95.0150 21 -94.7018 22 -94.7018 23 -94.7018 24 -94.7018 25 -93.7482 26 -93.7482 27 -93.2019 28 -93.2019 29 -93.0693 30 -93.0693 31 -93.0693 32 -93.0693 33 -74.2838 34 -74.2838 35 -74.2838 36 -74.2838 37 -74.5405 38 -74.5406 39 -74.5405 40 -74.5406 41 -74.4922 42 -74.4922 43 -74.4922 44 -74.4922 45 -74.6961 46 -74.6961 47 -74.6961 48 -74.6961 49 -74.4267 50 -74.4267 51 -74.4267 52 -74.4267 53 -74.3655 54 -74.3655 55 -74.3655 56 -74.3655 57 -74.5921 58 -74.5921 59 -74.5921 60 -74.5921 61 -74.0387 62 -74.0387 63 -74.0387 64 -74.0387 65 -75.0206 66 -75.0206 67 -74.6791 68 -74.6791 69 -74.9285 70 -74.9285 71 -74.9285 72 -74.9285 73 -74.7289 74 -74.7289 75 -74.7289 76 -74.7289 77 -75.2339 78 -75.2339 79 -75.2339 80 -75.2339 81 -74.9375 82 -74.9375 83 -74.9375 84 -74.9375 85 -74.9011 86 -74.9011 87 -38.5164 88 -38.5164 89 -38.9268 90 -38.9268 91 -37.8224 92 -37.8224 93 -38.7635 94 -38.7635 95 -38.0657 96 -38.0657 97 -38.0657 98 -38.0657 99 -38.3911 100 -38.3912 101 -38.3911 102 -38.3912 103 -38.1610 104 -38.1611 105 -38.1610 106 -38.1611 107 -38.3280 108 -38.3280 109 -38.3280 110 -38.3280 111 -38.9313 112 -38.9313 113 -38.9313 114 -38.9313 115 -38.7204 116 -38.7204 117 -38.7204 118 -38.7204 119 -38.4305 120 -38.4305 121 -38.4305 122 -38.4305 123 -38.2338 124 -38.2338 125 -38.2338 126 -38.2338 127 -38.3986 128 -38.3986 129 -38.5334 130 -38.5334 E-fermi : -0.0394 XC(G=0): -8.6715 alpha+bet : -7.9209 Fermi energy: -0.0393685311 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9697 2.00000 2 -27.9696 2.00000 3 -27.6516 2.00000 4 -27.6515 2.00000 5 -27.5476 2.00000 6 -27.5476 2.00000 7 -27.5412 2.00000 8 -27.5411 2.00000 9 -23.4645 2.00000 10 -23.4550 2.00000 11 -23.3973 2.00000 12 -23.3941 2.00000 13 -23.1276 2.00000 14 -23.1219 2.00000 15 -23.0674 2.00000 16 -23.0625 2.00000 17 -19.9863 2.00000 18 -19.9504 2.00000 19 -19.9305 2.00000 20 -19.8901 2.00000 21 -19.7697 2.00000 22 -19.7448 2.00000 23 -19.7254 2.00000 24 -19.7251 2.00000 25 -19.6840 2.00000 26 -19.6580 2.00000 27 -19.6262 2.00000 28 -19.6246 2.00000 29 -19.5569 2.00000 30 -19.5538 2.00000 31 -19.5459 2.00000 32 -19.5394 2.00000 33 -19.5366 2.00000 34 -19.5241 2.00000 35 -19.4887 2.00000 36 -19.4800 2.00000 37 -19.3068 2.00000 38 -19.2703 2.00000 39 -19.2248 2.00000 40 -19.2246 2.00000 41 -19.2138 2.00000 42 -19.2039 2.00000 43 -19.1855 2.00000 44 -19.1839 2.00000 45 -19.1777 2.00000 46 -19.1748 2.00000 47 -19.1163 2.00000 48 -19.0992 2.00000 49 -19.0919 2.00000 50 -19.0510 2.00000 51 -18.9712 2.00000 52 -18.9340 2.00000 53 -18.9317 2.00000 54 -18.9243 2.00000 55 -18.8870 2.00000 56 -18.8719 2.00000 57 -18.8704 2.00000 58 -18.8670 2.00000 59 -18.8324 2.00000 60 -18.8126 2.00000 61 -18.7764 2.00000 62 -18.7526 2.00000 63 -13.4228 2.00000 64 -13.4213 2.00000 65 -12.8468 2.00000 66 -12.8405 2.00000 67 -12.7940 2.00000 68 -12.7905 2.00000 69 -12.7062 2.00000 70 -12.7036 2.00000 71 -11.4834 2.00000 72 -11.4833 2.00000 73 -11.4764 2.00000 74 -11.4740 2.00000 75 -11.4442 2.00000 76 -11.4442 2.00000 77 -11.1882 2.00000 78 -11.1838 2.00000 79 -11.1634 2.00000 80 -11.1585 2.00000 81 -11.1553 2.00000 82 -11.1531 2.00000 83 -11.1297 2.00000 84 -11.1236 2.00000 85 -11.0987 2.00000 86 -11.0942 2.00000 87 -11.0674 2.00000 88 -11.0638 2.00000 89 -11.0454 2.00000 90 -11.0404 2.00000 91 -11.0384 2.00000 92 -11.0380 2.00000 93 -11.0279 2.00000 94 -11.0258 2.00000 95 -9.4799 2.00000 96 -9.3040 2.00000 97 -9.2792 2.00000 98 -9.1026 2.00000 99 -9.0786 2.00000 100 -8.8369 2.00000 101 -8.8285 2.00000 102 -8.6780 2.00000 103 -8.0626 2.00000 104 -7.9007 2.00000 105 -7.8614 2.00000 106 -7.7197 2.00000 107 -7.7074 2.00000 108 -7.6722 2.00000 109 -7.6209 2.00000 110 -7.5882 2.00000 111 -7.5824 2.00000 112 -7.5105 2.00000 113 -7.4772 2.00000 114 -7.4504 2.00000 115 -7.4299 2.00000 116 -7.4249 2.00000 117 -7.3992 2.00000 118 -7.3361 2.00000 119 -7.3194 2.00000 120 -7.2906 2.00000 121 -7.2732 2.00000 122 -7.2018 2.00000 123 -7.1846 2.00000 124 -7.0670 2.00000 125 -7.0255 2.00000 126 -6.9777 2.00000 127 -6.9721 2.00000 128 -6.8602 2.00000 129 -6.7907 2.00000 130 -6.7552 2.00000 131 -6.6535 2.00000 132 -6.6507 2.00000 133 -6.6395 2.00000 134 -6.5945 2.00000 135 -6.5711 2.00000 136 -6.5209 2.00000 137 -6.3816 2.00000 138 -6.3715 2.00000 139 -6.3534 2.00000 140 -6.2435 2.00000 141 -6.2199 2.00000 142 -6.2116 2.00000 143 -6.0965 2.00000 144 -6.0863 2.00000 145 -5.9487 2.00000 146 -5.9481 2.00000 147 -5.7596 2.00000 148 -5.7165 2.00000 149 -5.3396 2.00000 150 -5.3006 2.00000 151 -5.1611 2.00000 152 -5.1351 2.00000 153 -4.9343 2.00000 154 -4.8628 2.00000 155 -4.8564 2.00000 156 -4.8401 2.00000 157 -4.7789 2.00000 158 -4.6690 2.00000 159 -4.5965 2.00000 160 -4.5801 2.00000 161 -4.5652 2.00000 162 -4.4928 2.00000 163 -4.4435 2.00000 164 -4.4089 2.00000 165 -4.3389 2.00000 166 -4.3000 2.00000 167 -4.1439 2.00000 168 -4.1322 2.00000 169 -3.8187 2.00000 170 -3.7586 2.00000 171 -3.7439 2.00000 172 -3.6971 2.00000 173 -3.6483 2.00000 174 -3.6047 2.00000 175 -3.5419 2.00000 176 -3.5040 2.00000 177 -3.4824 2.00000 178 -3.4612 2.00000 179 -3.4210 2.00000 180 -3.3652 2.00000 181 -3.2822 2.00000 182 -3.2634 2.00000 183 -3.2580 2.00000 184 -3.2469 2.00000 185 -3.2093 2.00000 186 -3.1898 2.00000 187 -3.1809 2.00000 188 -3.1430 2.00000 189 -3.1388 2.00000 190 -3.1087 2.00000 191 -3.0684 2.00000 192 -2.9972 2.00000 193 -2.9812 2.00000 194 -2.9744 2.00000 195 -2.9143 2.00000 196 -2.8657 2.00000 197 -2.8404 2.00000 198 -2.8358 2.00000 199 -2.8268 2.00000 200 -2.7593 2.00000 201 -2.7538 2.00000 202 -2.6890 2.00000 203 -2.5892 2.00000 204 -2.5778 2.00000 205 -2.5623 2.00000 206 -2.5369 2.00000 207 -2.5296 2.00000 208 -2.5063 2.00000 209 -2.4126 2.00000 210 -2.3926 2.00000 211 -2.3306 2.00000 212 -2.2845 2.00000 213 -2.2780 2.00000 214 -2.2485 2.00000 215 -2.2214 2.00000 216 -2.2136 2.00000 217 -2.1545 2.00000 218 -2.1331 2.00000 219 -2.0806 2.00000 220 -2.0012 2.00000 221 -1.9829 2.00000 222 -1.9540 2.00000 223 -1.9177 2.00000 224 -1.7719 2.00000 225 -1.7716 2.00000 226 -1.7716 2.00000 227 -1.7361 2.00000 228 -1.6963 2.00000 229 -1.5821 2.00000 230 -1.5715 2.00000 231 -1.5418 2.00000 232 -1.5375 2.00000 233 -1.4981 2.00000 234 -1.4893 2.00000 235 -1.4096 2.00000 236 -1.3846 2.00000 237 -1.3251 2.00000 238 -1.2801 2.00000 239 -1.2578 2.00000 240 -1.2141 2.00000 241 -1.2140 2.00000 242 -1.1881 2.00000 243 -1.1822 2.00000 244 -1.1726 2.00000 245 -1.1427 2.00000 246 -1.0919 2.00000 247 -1.0848 2.00000 248 -1.0582 2.00000 249 -1.0458 2.00000 250 -1.0439 2.00000 251 -1.0421 2.00000 252 -0.9710 2.00000 253 -0.9663 2.00000 254 -0.9611 2.00000 255 -0.9481 2.00000 256 -0.9162 2.00000 257 -0.9048 2.00000 258 -0.8807 2.00000 259 -0.8778 2.00000 260 -0.8706 2.00000 261 -0.8503 2.00000 262 -0.8465 2.00000 263 -0.8350 2.00000 264 -0.8251 2.00000 265 -0.8035 2.00000 266 -0.7940 2.00000 267 -0.7418 2.00000 268 -0.7344 2.00000 269 -0.7131 2.00000 270 -0.7101 2.00000 271 -0.6620 2.00000 272 -0.6456 2.00000 273 -0.6446 2.00000 274 -0.6351 2.00000 275 -0.5729 2.00000 276 -0.5535 2.00000 277 -0.5524 2.00000 278 -0.5460 2.00000 279 -0.3585 2.00000 280 -0.3453 2.00000 281 4.6591 0.00000 282 5.7884 0.00000 283 6.0134 0.00000 284 6.2962 0.00000 285 6.4135 0.00000 286 6.5971 0.00000 287 6.6406 0.00000 288 6.7133 0.00000 289 6.8676 0.00000 290 6.9331 0.00000 291 7.0692 0.00000 292 7.1279 0.00000 293 7.1391 0.00000 294 7.2148 0.00000 295 7.3123 0.00000 296 7.3243 0.00000 297 7.3666 0.00000 298 7.4429 0.00000 299 7.5942 0.00000 300 7.6575 0.00000 301 7.6791 0.00000 302 7.6969 0.00000 303 7.7712 0.00000 304 7.7724 0.00000 305 7.7805 0.00000 306 7.8064 0.00000 307 7.8303 0.00000 308 7.9188 0.00000 309 7.9334 0.00000 310 8.0021 0.00000 311 8.0063 0.00000 312 8.0314 0.00000 313 8.0550 0.00000 314 8.1002 0.00000 315 8.1488 0.00000 316 8.1580 0.00000 317 8.1625 0.00000 318 8.1772 0.00000 319 8.2018 0.00000 320 8.2668 0.00000 321 8.2683 0.00000 322 8.2816 0.00000 323 8.3311 0.00000 324 8.4259 0.00000 325 8.4304 0.00000 326 8.4354 0.00000 327 8.4819 0.00000 328 8.5006 0.00000 329 8.5289 0.00000 330 8.6158 0.00000 331 8.6671 0.00000 332 8.6718 0.00000 333 8.6883 0.00000 334 8.6988 0.00000 335 8.7263 0.00000 336 8.7736 0.00000 337 8.7903 0.00000 338 8.7973 0.00000 339 8.9252 0.00000 340 8.9282 0.00000 341 8.9365 0.00000 342 8.9637 0.00000 343 9.0049 0.00000 344 9.0081 0.00000 345 9.0203 0.00000 346 9.0463 0.00000 347 9.1206 0.00000 348 9.1594 0.00000 349 9.1851 0.00000 350 9.2089 0.00000 351 9.2236 0.00000 352 9.2502 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9697 2.00000 2 -27.9696 2.00000 3 -27.6515 2.00000 4 -27.6515 2.00000 5 -27.5476 2.00000 6 -27.5476 2.00000 7 -27.5412 2.00000 8 -27.5412 2.00000 9 -23.4637 2.00000 10 -23.4558 2.00000 11 -23.3981 2.00000 12 -23.3932 2.00000 13 -23.1281 2.00000 14 -23.1214 2.00000 15 -23.0668 2.00000 16 -23.0631 2.00000 17 -19.9861 2.00000 18 -19.9507 2.00000 19 -19.9299 2.00000 20 -19.8911 2.00000 21 -19.7664 2.00000 22 -19.7437 2.00000 23 -19.7289 2.00000 24 -19.7253 2.00000 25 -19.6842 2.00000 26 -19.6570 2.00000 27 -19.6278 2.00000 28 -19.6262 2.00000 29 -19.5569 2.00000 30 -19.5523 2.00000 31 -19.5437 2.00000 32 -19.5431 2.00000 33 -19.5336 2.00000 34 -19.5258 2.00000 35 -19.4841 2.00000 36 -19.4837 2.00000 37 -19.3039 2.00000 38 -19.2732 2.00000 39 -19.2294 2.00000 40 -19.2197 2.00000 41 -19.2165 2.00000 42 -19.2055 2.00000 43 -19.1890 2.00000 44 -19.1810 2.00000 45 -19.1754 2.00000 46 -19.1749 2.00000 47 -19.1107 2.00000 48 -19.1054 2.00000 49 -19.0831 2.00000 50 -19.0570 2.00000 51 -18.9707 2.00000 52 -18.9339 2.00000 53 -18.9325 2.00000 54 -18.9246 2.00000 55 -18.8876 2.00000 56 -18.8711 2.00000 57 -18.8695 2.00000 58 -18.8672 2.00000 59 -18.8324 2.00000 60 -18.8126 2.00000 61 -18.7765 2.00000 62 -18.7527 2.00000 63 -13.4220 2.00000 64 -13.4220 2.00000 65 -12.8440 2.00000 66 -12.8434 2.00000 67 -12.7925 2.00000 68 -12.7920 2.00000 69 -12.7050 2.00000 70 -12.7044 2.00000 71 -11.4836 2.00000 72 -11.4832 2.00000 73 -11.4756 2.00000 74 -11.4747 2.00000 75 -11.4443 2.00000 76 -11.4441 2.00000 77 -11.1863 2.00000 78 -11.1861 2.00000 79 -11.1631 2.00000 80 -11.1629 2.00000 81 -11.1519 2.00000 82 -11.1517 2.00000 83 -11.1275 2.00000 84 -11.1273 2.00000 85 -11.0961 2.00000 86 -11.0960 2.00000 87 -11.0656 2.00000 88 -11.0655 2.00000 89 -11.0434 2.00000 90 -11.0430 2.00000 91 -11.0383 2.00000 92 -11.0381 2.00000 93 -11.0267 2.00000 94 -11.0267 2.00000 95 -9.4701 2.00000 96 -9.3292 2.00000 97 -9.2647 2.00000 98 -9.1355 2.00000 99 -9.0191 2.00000 100 -8.8900 2.00000 101 -8.7978 2.00000 102 -8.6833 2.00000 103 -8.0500 2.00000 104 -7.9270 2.00000 105 -7.8628 2.00000 106 -7.7184 2.00000 107 -7.6899 2.00000 108 -7.6686 2.00000 109 -7.6154 2.00000 110 -7.6143 2.00000 111 -7.5513 2.00000 112 -7.5386 2.00000 113 -7.4624 2.00000 114 -7.4337 2.00000 115 -7.4257 2.00000 116 -7.4199 2.00000 117 -7.3784 2.00000 118 -7.3716 2.00000 119 -7.3101 2.00000 120 -7.3015 2.00000 121 -7.2575 2.00000 122 -7.2149 2.00000 123 -7.1606 2.00000 124 -7.0860 2.00000 125 -7.0155 2.00000 126 -7.0036 2.00000 127 -6.9757 2.00000 128 -6.9363 2.00000 129 -6.7400 2.00000 130 -6.7265 2.00000 131 -6.6883 2.00000 132 -6.6516 2.00000 133 -6.6100 2.00000 134 -6.5832 2.00000 135 -6.5536 2.00000 136 -6.5194 2.00000 137 -6.4241 2.00000 138 -6.3636 2.00000 139 -6.3470 2.00000 140 -6.2399 2.00000 141 -6.2292 2.00000 142 -6.2112 2.00000 143 -6.0912 2.00000 144 -6.0889 2.00000 145 -5.9562 2.00000 146 -5.9387 2.00000 147 -5.7499 2.00000 148 -5.7264 2.00000 149 -5.3280 2.00000 150 -5.3076 2.00000 151 -5.1838 2.00000 152 -5.1309 2.00000 153 -4.9064 2.00000 154 -4.8897 2.00000 155 -4.8527 2.00000 156 -4.7948 2.00000 157 -4.7626 2.00000 158 -4.7193 2.00000 159 -4.5895 2.00000 160 -4.5774 2.00000 161 -4.5345 2.00000 162 -4.5171 2.00000 163 -4.4333 2.00000 164 -4.4222 2.00000 165 -4.3278 2.00000 166 -4.3271 2.00000 167 -4.1528 2.00000 168 -4.1274 2.00000 169 -3.8286 2.00000 170 -3.7734 2.00000 171 -3.7219 2.00000 172 -3.6952 2.00000 173 -3.6397 2.00000 174 -3.6064 2.00000 175 -3.5655 2.00000 176 -3.5278 2.00000 177 -3.4715 2.00000 178 -3.4580 2.00000 179 -3.4119 2.00000 180 -3.3882 2.00000 181 -3.2713 2.00000 182 -3.2635 2.00000 183 -3.2378 2.00000 184 -3.2354 2.00000 185 -3.1911 2.00000 186 -3.1808 2.00000 187 -3.1754 2.00000 188 -3.1713 2.00000 189 -3.1358 2.00000 190 -3.1088 2.00000 191 -3.0715 2.00000 192 -2.9880 2.00000 193 -2.9812 2.00000 194 -2.9539 2.00000 195 -2.9260 2.00000 196 -2.8995 2.00000 197 -2.8782 2.00000 198 -2.8354 2.00000 199 -2.8045 2.00000 200 -2.7443 2.00000 201 -2.7145 2.00000 202 -2.7051 2.00000 203 -2.5848 2.00000 204 -2.5689 2.00000 205 -2.5550 2.00000 206 -2.5446 2.00000 207 -2.5262 2.00000 208 -2.5105 2.00000 209 -2.4235 2.00000 210 -2.3891 2.00000 211 -2.3137 2.00000 212 -2.3127 2.00000 213 -2.2532 2.00000 214 -2.2482 2.00000 215 -2.2165 2.00000 216 -2.2035 2.00000 217 -2.1634 2.00000 218 -2.1302 2.00000 219 -2.1228 2.00000 220 -1.9970 2.00000 221 -1.9846 2.00000 222 -1.9464 2.00000 223 -1.9065 2.00000 224 -1.7805 2.00000 225 -1.7796 2.00000 226 -1.7703 2.00000 227 -1.7243 2.00000 228 -1.7143 2.00000 229 -1.5766 2.00000 230 -1.5747 2.00000 231 -1.5319 2.00000 232 -1.5262 2.00000 233 -1.5118 2.00000 234 -1.4582 2.00000 235 -1.4064 2.00000 236 -1.4010 2.00000 237 -1.3291 2.00000 238 -1.2746 2.00000 239 -1.2740 2.00000 240 -1.2117 2.00000 241 -1.2092 2.00000 242 -1.1893 2.00000 243 -1.1755 2.00000 244 -1.1619 2.00000 245 -1.1324 2.00000 246 -1.1139 2.00000 247 -1.1031 2.00000 248 -1.0773 2.00000 249 -1.0402 2.00000 250 -1.0185 2.00000 251 -1.0136 2.00000 252 -1.0038 2.00000 253 -0.9867 2.00000 254 -0.9649 2.00000 255 -0.9317 2.00000 256 -0.9281 2.00000 257 -0.9131 2.00000 258 -0.8967 2.00000 259 -0.8801 2.00000 260 -0.8600 2.00000 261 -0.8527 2.00000 262 -0.8295 2.00000 263 -0.8171 2.00000 264 -0.7889 2.00000 265 -0.7881 2.00000 266 -0.7731 2.00000 267 -0.7707 2.00000 268 -0.7532 2.00000 269 -0.7223 2.00000 270 -0.7164 2.00000 271 -0.6848 2.00000 272 -0.6521 2.00000 273 -0.6516 2.00000 274 -0.6244 2.00000 275 -0.5779 2.00000 276 -0.5665 2.00000 277 -0.5593 2.00000 278 -0.4977 2.00000 279 -0.3664 2.00000 280 -0.3564 2.00000 281 5.0156 0.00000 282 5.1773 0.00000 283 6.1059 0.00000 284 6.1997 0.00000 285 6.4299 0.00000 286 6.6213 0.00000 287 6.6479 0.00000 288 6.7680 0.00000 289 6.9185 0.00000 290 7.0233 0.00000 291 7.1138 0.00000 292 7.2033 0.00000 293 7.2749 0.00000 294 7.3007 0.00000 295 7.3125 0.00000 296 7.3620 0.00000 297 7.3898 0.00000 298 7.5084 0.00000 299 7.5596 0.00000 300 7.5620 0.00000 301 7.6340 0.00000 302 7.6391 0.00000 303 7.7183 0.00000 304 7.7608 0.00000 305 7.7879 0.00000 306 7.7958 0.00000 307 7.8757 0.00000 308 7.9141 0.00000 309 7.9161 0.00000 310 7.9446 0.00000 311 7.9661 0.00000 312 8.0071 0.00000 313 8.0512 0.00000 314 8.0563 0.00000 315 8.0762 0.00000 316 8.1060 0.00000 317 8.1498 0.00000 318 8.2033 0.00000 319 8.2114 0.00000 320 8.2479 0.00000 321 8.3178 0.00000 322 8.3284 0.00000 323 8.3606 0.00000 324 8.4012 0.00000 325 8.4367 0.00000 326 8.4683 0.00000 327 8.4932 0.00000 328 8.4996 0.00000 329 8.5345 0.00000 330 8.5386 0.00000 331 8.5660 0.00000 332 8.6446 0.00000 333 8.6522 0.00000 334 8.7058 0.00000 335 8.7266 0.00000 336 8.7936 0.00000 337 8.7943 0.00000 338 8.8511 0.00000 339 8.8576 0.00000 340 8.9333 0.00000 341 8.9472 0.00000 342 8.9886 0.00000 343 8.9903 0.00000 344 9.0248 0.00000 345 9.0275 0.00000 346 9.0426 0.00000 347 9.1376 0.00000 348 9.1788 0.00000 349 9.1854 0.00000 350 9.2080 0.00000 351 9.2110 0.00000 352 9.2434 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9697 2.00000 2 -27.9697 2.00000 3 -27.6516 2.00000 4 -27.6515 2.00000 5 -27.5476 2.00000 6 -27.5476 2.00000 7 -27.5412 2.00000 8 -27.5411 2.00000 9 -23.4629 2.00000 10 -23.4566 2.00000 11 -23.3990 2.00000 12 -23.3924 2.00000 13 -23.1286 2.00000 14 -23.1209 2.00000 15 -23.0663 2.00000 16 -23.0637 2.00000 17 -19.9867 2.00000 18 -19.9501 2.00000 19 -19.9302 2.00000 20 -19.8906 2.00000 21 -19.7631 2.00000 22 -19.7442 2.00000 23 -19.7301 2.00000 24 -19.7278 2.00000 25 -19.6846 2.00000 26 -19.6554 2.00000 27 -19.6294 2.00000 28 -19.6275 2.00000 29 -19.5564 2.00000 30 -19.5520 2.00000 31 -19.5474 2.00000 32 -19.5349 2.00000 33 -19.5344 2.00000 34 -19.5291 2.00000 35 -19.4839 2.00000 36 -19.4837 2.00000 37 -19.3001 2.00000 38 -19.2758 2.00000 39 -19.2354 2.00000 40 -19.2203 2.00000 41 -19.2137 2.00000 42 -19.2067 2.00000 43 -19.1911 2.00000 44 -19.1768 2.00000 45 -19.1765 2.00000 46 -19.1751 2.00000 47 -19.1101 2.00000 48 -19.1008 2.00000 49 -19.0785 2.00000 50 -19.0647 2.00000 51 -18.9713 2.00000 52 -18.9331 2.00000 53 -18.9327 2.00000 54 -18.9253 2.00000 55 -18.8882 2.00000 56 -18.8700 2.00000 57 -18.8688 2.00000 58 -18.8678 2.00000 59 -18.8325 2.00000 60 -18.8126 2.00000 61 -18.7767 2.00000 62 -18.7528 2.00000 63 -13.4227 2.00000 64 -13.4212 2.00000 65 -12.8466 2.00000 66 -12.8409 2.00000 67 -12.7934 2.00000 68 -12.7907 2.00000 69 -12.7065 2.00000 70 -12.7029 2.00000 71 -11.4840 2.00000 72 -11.4830 2.00000 73 -11.4754 2.00000 74 -11.4748 2.00000 75 -11.4443 2.00000 76 -11.4441 2.00000 77 -11.1880 2.00000 78 -11.1840 2.00000 79 -11.1631 2.00000 80 -11.1594 2.00000 81 -11.1561 2.00000 82 -11.1526 2.00000 83 -11.1304 2.00000 84 -11.1230 2.00000 85 -11.0983 2.00000 86 -11.0953 2.00000 87 -11.0677 2.00000 88 -11.0634 2.00000 89 -11.0459 2.00000 90 -11.0398 2.00000 91 -11.0388 2.00000 92 -11.0380 2.00000 93 -11.0278 2.00000 94 -11.0259 2.00000 95 -9.4800 2.00000 96 -9.2976 2.00000 97 -9.2695 2.00000 98 -9.1189 2.00000 99 -9.0513 2.00000 100 -8.8742 2.00000 101 -8.8632 2.00000 102 -8.6281 2.00000 103 -8.0545 2.00000 104 -7.9153 2.00000 105 -7.8686 2.00000 106 -7.7212 2.00000 107 -7.7136 2.00000 108 -7.6653 2.00000 109 -7.6205 2.00000 110 -7.6050 2.00000 111 -7.5888 2.00000 112 -7.4726 2.00000 113 -7.4537 2.00000 114 -7.4457 2.00000 115 -7.4386 2.00000 116 -7.4104 2.00000 117 -7.3870 2.00000 118 -7.3456 2.00000 119 -7.3001 2.00000 120 -7.2894 2.00000 121 -7.2577 2.00000 122 -7.2512 2.00000 123 -7.1994 2.00000 124 -7.0875 2.00000 125 -7.0178 2.00000 126 -6.9762 2.00000 127 -6.9743 2.00000 128 -6.8887 2.00000 129 -6.8167 2.00000 130 -6.7631 2.00000 131 -6.6472 2.00000 132 -6.6346 2.00000 133 -6.6069 2.00000 134 -6.5704 2.00000 135 -6.5425 2.00000 136 -6.5326 2.00000 137 -6.4283 2.00000 138 -6.3623 2.00000 139 -6.3619 2.00000 140 -6.2356 2.00000 141 -6.2268 2.00000 142 -6.2041 2.00000 143 -6.1008 2.00000 144 -6.0827 2.00000 145 -5.9664 2.00000 146 -5.9258 2.00000 147 -5.7406 2.00000 148 -5.7368 2.00000 149 -5.3552 2.00000 150 -5.2590 2.00000 151 -5.2075 2.00000 152 -5.1271 2.00000 153 -4.9296 2.00000 154 -4.8975 2.00000 155 -4.8068 2.00000 156 -4.7984 2.00000 157 -4.7747 2.00000 158 -4.6763 2.00000 159 -4.6440 2.00000 160 -4.5665 2.00000 161 -4.5162 2.00000 162 -4.5046 2.00000 163 -4.5032 2.00000 164 -4.3674 2.00000 165 -4.3427 2.00000 166 -4.3342 2.00000 167 -4.1584 2.00000 168 -4.1222 2.00000 169 -3.8434 2.00000 170 -3.7481 2.00000 171 -3.7445 2.00000 172 -3.6902 2.00000 173 -3.6379 2.00000 174 -3.6293 2.00000 175 -3.5282 2.00000 176 -3.5117 2.00000 177 -3.5032 2.00000 178 -3.4241 2.00000 179 -3.4158 2.00000 180 -3.4098 2.00000 181 -3.2986 2.00000 182 -3.2733 2.00000 183 -3.2373 2.00000 184 -3.2304 2.00000 185 -3.2018 2.00000 186 -3.1788 2.00000 187 -3.1659 2.00000 188 -3.1581 2.00000 189 -3.1107 2.00000 190 -3.1063 2.00000 191 -3.0784 2.00000 192 -3.0123 2.00000 193 -2.9974 2.00000 194 -2.9410 2.00000 195 -2.9147 2.00000 196 -2.8875 2.00000 197 -2.8695 2.00000 198 -2.8217 2.00000 199 -2.7928 2.00000 200 -2.7417 2.00000 201 -2.7332 2.00000 202 -2.6840 2.00000 203 -2.5857 2.00000 204 -2.5807 2.00000 205 -2.5607 2.00000 206 -2.5499 2.00000 207 -2.5370 2.00000 208 -2.4933 2.00000 209 -2.4348 2.00000 210 -2.3880 2.00000 211 -2.3362 2.00000 212 -2.2801 2.00000 213 -2.2595 2.00000 214 -2.2487 2.00000 215 -2.2077 2.00000 216 -2.2044 2.00000 217 -2.1932 2.00000 218 -2.1183 2.00000 219 -2.0704 2.00000 220 -2.0145 2.00000 221 -1.9793 2.00000 222 -1.9558 2.00000 223 -1.9214 2.00000 224 -1.7929 2.00000 225 -1.7694 2.00000 226 -1.7663 2.00000 227 -1.7643 2.00000 228 -1.6998 2.00000 229 -1.5824 2.00000 230 -1.5600 2.00000 231 -1.5330 2.00000 232 -1.5193 2.00000 233 -1.5143 2.00000 234 -1.4535 2.00000 235 -1.4047 2.00000 236 -1.3954 2.00000 237 -1.3378 2.00000 238 -1.2710 2.00000 239 -1.2683 2.00000 240 -1.2452 2.00000 241 -1.2211 2.00000 242 -1.1890 2.00000 243 -1.1709 2.00000 244 -1.1695 2.00000 245 -1.1223 2.00000 246 -1.1124 2.00000 247 -1.0731 2.00000 248 -1.0662 2.00000 249 -1.0601 2.00000 250 -1.0444 2.00000 251 -1.0077 2.00000 252 -0.9956 2.00000 253 -0.9707 2.00000 254 -0.9525 2.00000 255 -0.9474 2.00000 256 -0.9157 2.00000 257 -0.9045 2.00000 258 -0.8870 2.00000 259 -0.8805 2.00000 260 -0.8801 2.00000 261 -0.8647 2.00000 262 -0.8471 2.00000 263 -0.8330 2.00000 264 -0.7983 2.00000 265 -0.7803 2.00000 266 -0.7799 2.00000 267 -0.7646 2.00000 268 -0.7258 2.00000 269 -0.7159 2.00000 270 -0.6959 2.00000 271 -0.6846 2.00000 272 -0.6695 2.00000 273 -0.6558 2.00000 274 -0.6239 2.00000 275 -0.5902 2.00000 276 -0.5662 2.00000 277 -0.5615 2.00000 278 -0.4982 2.00000 279 -0.3626 2.00000 280 -0.3503 2.00000 281 5.2005 0.00000 282 5.4033 0.00000 283 5.4416 0.00000 284 5.9835 0.00000 285 6.5622 0.00000 286 6.6545 0.00000 287 6.8674 0.00000 288 6.9355 0.00000 289 6.9701 0.00000 290 7.0897 0.00000 291 7.1222 0.00000 292 7.1459 0.00000 293 7.2824 0.00000 294 7.3554 0.00000 295 7.3710 0.00000 296 7.3739 0.00000 297 7.3981 0.00000 298 7.4416 0.00000 299 7.4474 0.00000 300 7.5441 0.00000 301 7.5916 0.00000 302 7.7349 0.00000 303 7.7400 0.00000 304 7.7734 0.00000 305 7.7979 0.00000 306 7.8377 0.00000 307 7.8617 0.00000 308 7.8978 0.00000 309 7.9017 0.00000 310 7.9454 0.00000 311 7.9940 0.00000 312 7.9963 0.00000 313 8.0268 0.00000 314 8.0532 0.00000 315 8.0802 0.00000 316 8.0832 0.00000 317 8.1370 0.00000 318 8.1484 0.00000 319 8.1782 0.00000 320 8.2418 0.00000 321 8.2458 0.00000 322 8.2746 0.00000 323 8.3975 0.00000 324 8.4021 0.00000 325 8.4339 0.00000 326 8.4680 0.00000 327 8.4976 0.00000 328 8.5168 0.00000 329 8.5592 0.00000 330 8.5818 0.00000 331 8.6391 0.00000 332 8.6956 0.00000 333 8.7019 0.00000 334 8.7242 0.00000 335 8.7416 0.00000 336 8.7695 0.00000 337 8.7898 0.00000 338 8.7931 0.00000 339 8.8255 0.00000 340 8.8432 0.00000 341 8.9032 0.00000 342 8.9162 0.00000 343 8.9295 0.00000 344 9.0200 0.00000 345 9.0570 0.00000 346 9.0597 0.00000 347 9.0667 0.00000 348 9.1047 0.00000 349 9.1493 0.00000 350 9.1834 0.00000 351 9.2386 0.00000 352 9.2441 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9697 2.00000 2 -27.9696 2.00000 3 -27.6516 2.00000 4 -27.6515 2.00000 5 -27.5476 2.00000 6 -27.5476 2.00000 7 -27.5412 2.00000 8 -27.5411 2.00000 9 -23.4642 2.00000 10 -23.4547 2.00000 11 -23.3971 2.00000 12 -23.3939 2.00000 13 -23.1279 2.00000 14 -23.1223 2.00000 15 -23.0675 2.00000 16 -23.0626 2.00000 17 -19.9948 2.00000 18 -19.9616 2.00000 19 -19.9229 2.00000 20 -19.8790 2.00000 21 -19.7619 2.00000 22 -19.7552 2.00000 23 -19.7229 2.00000 24 -19.7215 2.00000 25 -19.6774 2.00000 26 -19.6634 2.00000 27 -19.6259 2.00000 28 -19.6233 2.00000 29 -19.5732 2.00000 30 -19.5613 2.00000 31 -19.5433 2.00000 32 -19.5428 2.00000 33 -19.5311 2.00000 34 -19.5042 2.00000 35 -19.4877 2.00000 36 -19.4815 2.00000 37 -19.3021 2.00000 38 -19.2691 2.00000 39 -19.2247 2.00000 40 -19.2245 2.00000 41 -19.2133 2.00000 42 -19.2037 2.00000 43 -19.1876 2.00000 44 -19.1872 2.00000 45 -19.1736 2.00000 46 -19.1669 2.00000 47 -19.1121 2.00000 48 -19.1005 2.00000 49 -19.0987 2.00000 50 -19.0558 2.00000 51 -18.9699 2.00000 52 -18.9365 2.00000 53 -18.9328 2.00000 54 -18.9271 2.00000 55 -18.8872 2.00000 56 -18.8717 2.00000 57 -18.8711 2.00000 58 -18.8706 2.00000 59 -18.8316 2.00000 60 -18.8116 2.00000 61 -18.7763 2.00000 62 -18.7526 2.00000 63 -13.4251 2.00000 64 -13.4247 2.00000 65 -12.8485 2.00000 66 -12.8429 2.00000 67 -12.7841 2.00000 68 -12.7827 2.00000 69 -12.7068 2.00000 70 -12.7022 2.00000 71 -11.4845 2.00000 72 -11.4838 2.00000 73 -11.4764 2.00000 74 -11.4744 2.00000 75 -11.4481 2.00000 76 -11.4475 2.00000 77 -11.1880 2.00000 78 -11.1837 2.00000 79 -11.1639 2.00000 80 -11.1589 2.00000 81 -11.1549 2.00000 82 -11.1530 2.00000 83 -11.1314 2.00000 84 -11.1243 2.00000 85 -11.0986 2.00000 86 -11.0941 2.00000 87 -11.0676 2.00000 88 -11.0633 2.00000 89 -11.0445 2.00000 90 -11.0406 2.00000 91 -11.0396 2.00000 92 -11.0385 2.00000 93 -11.0281 2.00000 94 -11.0252 2.00000 95 -9.4386 2.00000 96 -9.2471 2.00000 97 -9.2355 2.00000 98 -9.1109 2.00000 99 -9.0499 2.00000 100 -8.9080 2.00000 101 -8.8999 2.00000 102 -8.7407 2.00000 103 -8.0257 2.00000 104 -7.9557 2.00000 105 -7.9202 2.00000 106 -7.7030 2.00000 107 -7.6987 2.00000 108 -7.6920 2.00000 109 -7.6223 2.00000 110 -7.5854 2.00000 111 -7.5801 2.00000 112 -7.4944 2.00000 113 -7.4819 2.00000 114 -7.4468 2.00000 115 -7.4344 2.00000 116 -7.4169 2.00000 117 -7.3928 2.00000 118 -7.3319 2.00000 119 -7.3115 2.00000 120 -7.3002 2.00000 121 -7.2708 2.00000 122 -7.1849 2.00000 123 -7.1696 2.00000 124 -7.0914 2.00000 125 -7.0515 2.00000 126 -6.9452 2.00000 127 -6.9091 2.00000 128 -6.8983 2.00000 129 -6.7611 2.00000 130 -6.7206 2.00000 131 -6.6957 2.00000 132 -6.6508 2.00000 133 -6.5891 2.00000 134 -6.5811 2.00000 135 -6.5545 2.00000 136 -6.5157 2.00000 137 -6.3985 2.00000 138 -6.3471 2.00000 139 -6.2975 2.00000 140 -6.2806 2.00000 141 -6.2763 2.00000 142 -6.1627 2.00000 143 -6.1436 2.00000 144 -6.1327 2.00000 145 -5.9556 2.00000 146 -5.9372 2.00000 147 -5.7540 2.00000 148 -5.7133 2.00000 149 -5.3468 2.00000 150 -5.2718 2.00000 151 -5.1380 2.00000 152 -5.1179 2.00000 153 -4.9685 2.00000 154 -4.8787 2.00000 155 -4.8195 2.00000 156 -4.8167 2.00000 157 -4.8010 2.00000 158 -4.6579 2.00000 159 -4.6242 2.00000 160 -4.5879 2.00000 161 -4.5586 2.00000 162 -4.5337 2.00000 163 -4.4584 2.00000 164 -4.3628 2.00000 165 -4.3203 2.00000 166 -4.2863 2.00000 167 -4.2285 2.00000 168 -4.2044 2.00000 169 -3.8165 2.00000 170 -3.7997 2.00000 171 -3.7719 2.00000 172 -3.6503 2.00000 173 -3.6088 2.00000 174 -3.5699 2.00000 175 -3.4988 2.00000 176 -3.4643 2.00000 177 -3.4146 2.00000 178 -3.3631 2.00000 179 -3.3617 2.00000 180 -3.3208 2.00000 181 -3.3154 2.00000 182 -3.2643 2.00000 183 -3.2146 2.00000 184 -3.2145 2.00000 185 -3.1907 2.00000 186 -3.1860 2.00000 187 -3.1556 2.00000 188 -3.1521 2.00000 189 -3.1284 2.00000 190 -3.1128 2.00000 191 -3.0788 2.00000 192 -3.0593 2.00000 193 -3.0386 2.00000 194 -2.9782 2.00000 195 -2.9538 2.00000 196 -2.9183 2.00000 197 -2.9034 2.00000 198 -2.8734 2.00000 199 -2.8123 2.00000 200 -2.7822 2.00000 201 -2.7426 2.00000 202 -2.6700 2.00000 203 -2.6359 2.00000 204 -2.6170 2.00000 205 -2.6156 2.00000 206 -2.6054 2.00000 207 -2.5424 2.00000 208 -2.5295 2.00000 209 -2.4080 2.00000 210 -2.3952 2.00000 211 -2.3249 2.00000 212 -2.2978 2.00000 213 -2.2469 2.00000 214 -2.2403 2.00000 215 -2.2024 2.00000 216 -2.1934 2.00000 217 -2.1477 2.00000 218 -2.0198 2.00000 219 -2.0126 2.00000 220 -2.0071 2.00000 221 -1.9739 2.00000 222 -1.9465 2.00000 223 -1.8865 2.00000 224 -1.7973 2.00000 225 -1.7623 2.00000 226 -1.7551 2.00000 227 -1.7415 2.00000 228 -1.7349 2.00000 229 -1.5551 2.00000 230 -1.5505 2.00000 231 -1.5310 2.00000 232 -1.5266 2.00000 233 -1.5146 2.00000 234 -1.4774 2.00000 235 -1.4313 2.00000 236 -1.4085 2.00000 237 -1.3253 2.00000 238 -1.3036 2.00000 239 -1.2684 2.00000 240 -1.2148 2.00000 241 -1.1974 2.00000 242 -1.1760 2.00000 243 -1.1751 2.00000 244 -1.1719 2.00000 245 -1.1449 2.00000 246 -1.1065 2.00000 247 -1.0777 2.00000 248 -1.0506 2.00000 249 -1.0398 2.00000 250 -1.0384 2.00000 251 -1.0038 2.00000 252 -0.9937 2.00000 253 -0.9694 2.00000 254 -0.9536 2.00000 255 -0.9391 2.00000 256 -0.9180 2.00000 257 -0.9109 2.00000 258 -0.9037 2.00000 259 -0.8903 2.00000 260 -0.8870 2.00000 261 -0.8694 2.00000 262 -0.8611 2.00000 263 -0.8461 2.00000 264 -0.8213 2.00000 265 -0.8039 2.00000 266 -0.7914 2.00000 267 -0.7496 2.00000 268 -0.7484 2.00000 269 -0.7307 2.00000 270 -0.7200 2.00000 271 -0.7131 2.00000 272 -0.6576 2.00000 273 -0.6540 2.00000 274 -0.6414 2.00000 275 -0.5781 2.00000 276 -0.5753 2.00000 277 -0.5497 2.00000 278 -0.5462 2.00000 279 -0.3620 2.00000 280 -0.3370 2.00000 281 5.2371 0.00000 282 5.4592 0.00000 283 6.2256 0.00000 284 6.2323 0.00000 285 6.3509 0.00000 286 6.4501 0.00000 287 6.5871 0.00000 288 6.7866 0.00000 289 6.7995 0.00000 290 6.8732 0.00000 291 7.0285 0.00000 292 7.0663 0.00000 293 7.1187 0.00000 294 7.1532 0.00000 295 7.2783 0.00000 296 7.3315 0.00000 297 7.3347 0.00000 298 7.3361 0.00000 299 7.3665 0.00000 300 7.6053 0.00000 301 7.6102 0.00000 302 7.6310 0.00000 303 7.7217 0.00000 304 7.7756 0.00000 305 7.7793 0.00000 306 7.8293 0.00000 307 7.8692 0.00000 308 7.9345 0.00000 309 7.9532 0.00000 310 8.0338 0.00000 311 8.0411 0.00000 312 8.0550 0.00000 313 8.0677 0.00000 314 8.0778 0.00000 315 8.1224 0.00000 316 8.1924 0.00000 317 8.2212 0.00000 318 8.2422 0.00000 319 8.2512 0.00000 320 8.2895 0.00000 321 8.3263 0.00000 322 8.4046 0.00000 323 8.4070 0.00000 324 8.4294 0.00000 325 8.4822 0.00000 326 8.5067 0.00000 327 8.5368 0.00000 328 8.5705 0.00000 329 8.5748 0.00000 330 8.5850 0.00000 331 8.5947 0.00000 332 8.7522 0.00000 333 8.7648 0.00000 334 8.7655 0.00000 335 8.7905 0.00000 336 8.7992 0.00000 337 8.8309 0.00000 338 8.8761 0.00000 339 8.8986 0.00000 340 8.8989 0.00000 341 8.9097 0.00000 342 8.9381 0.00000 343 8.9745 0.00000 344 8.9779 0.00000 345 9.0672 0.00000 346 9.0779 0.00000 347 9.1053 0.00000 348 9.1168 0.00000 349 9.1170 0.00000 350 9.1262 0.00000 351 9.2252 0.00000 352 9.2811 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9697 2.00000 2 -27.9696 2.00000 3 -27.6515 2.00000 4 -27.6515 2.00000 5 -27.5476 2.00000 6 -27.5476 2.00000 7 -27.5412 2.00000 8 -27.5412 2.00000 9 -23.4634 2.00000 10 -23.4555 2.00000 11 -23.3980 2.00000 12 -23.3930 2.00000 13 -23.1284 2.00000 14 -23.1218 2.00000 15 -23.0670 2.00000 16 -23.0632 2.00000 17 -19.9947 2.00000 18 -19.9619 2.00000 19 -19.9229 2.00000 20 -19.8795 2.00000 21 -19.7587 2.00000 22 -19.7537 2.00000 23 -19.7258 2.00000 24 -19.7240 2.00000 25 -19.6760 2.00000 26 -19.6638 2.00000 27 -19.6272 2.00000 28 -19.6250 2.00000 29 -19.5698 2.00000 30 -19.5630 2.00000 31 -19.5442 2.00000 32 -19.5435 2.00000 33 -19.5286 2.00000 34 -19.5078 2.00000 35 -19.4848 2.00000 36 -19.4822 2.00000 37 -19.2986 2.00000 38 -19.2727 2.00000 39 -19.2294 2.00000 40 -19.2193 2.00000 41 -19.2154 2.00000 42 -19.2050 2.00000 43 -19.1902 2.00000 44 -19.1847 2.00000 45 -19.1735 2.00000 46 -19.1678 2.00000 47 -19.1073 2.00000 48 -19.1056 2.00000 49 -19.0891 2.00000 50 -19.0618 2.00000 51 -18.9712 2.00000 52 -18.9367 2.00000 53 -18.9319 2.00000 54 -18.9274 2.00000 55 -18.8878 2.00000 56 -18.8718 2.00000 57 -18.8713 2.00000 58 -18.8692 2.00000 59 -18.8318 2.00000 60 -18.8118 2.00000 61 -18.7764 2.00000 62 -18.7529 2.00000 63 -13.4251 2.00000 64 -13.4247 2.00000 65 -12.8460 2.00000 66 -12.8457 2.00000 67 -12.7836 2.00000 68 -12.7830 2.00000 69 -12.7044 2.00000 70 -12.7043 2.00000 71 -11.4845 2.00000 72 -11.4841 2.00000 73 -11.4758 2.00000 74 -11.4750 2.00000 75 -11.4479 2.00000 76 -11.4476 2.00000 77 -11.1861 2.00000 78 -11.1861 2.00000 79 -11.1633 2.00000 80 -11.1629 2.00000 81 -11.1520 2.00000 82 -11.1517 2.00000 83 -11.1288 2.00000 84 -11.1286 2.00000 85 -11.0960 2.00000 86 -11.0960 2.00000 87 -11.0654 2.00000 88 -11.0653 2.00000 89 -11.0428 2.00000 90 -11.0426 2.00000 91 -11.0393 2.00000 92 -11.0391 2.00000 93 -11.0266 2.00000 94 -11.0265 2.00000 95 -9.4392 2.00000 96 -9.2461 2.00000 97 -9.2329 2.00000 98 -9.1040 2.00000 99 -9.0526 2.00000 100 -8.9181 2.00000 101 -8.9012 2.00000 102 -8.7363 2.00000 103 -8.0245 2.00000 104 -7.9582 2.00000 105 -7.9182 2.00000 106 -7.7131 2.00000 107 -7.7077 2.00000 108 -7.6678 2.00000 109 -7.6255 2.00000 110 -7.5795 2.00000 111 -7.5626 2.00000 112 -7.5570 2.00000 113 -7.4940 2.00000 114 -7.4360 2.00000 115 -7.4121 2.00000 116 -7.3913 2.00000 117 -7.3735 2.00000 118 -7.3581 2.00000 119 -7.2959 2.00000 120 -7.2923 2.00000 121 -7.2723 2.00000 122 -7.1911 2.00000 123 -7.1824 2.00000 124 -7.0900 2.00000 125 -7.0659 2.00000 126 -6.9378 2.00000 127 -6.9011 2.00000 128 -6.8945 2.00000 129 -6.7591 2.00000 130 -6.7413 2.00000 131 -6.6989 2.00000 132 -6.6783 2.00000 133 -6.5763 2.00000 134 -6.5577 2.00000 135 -6.5466 2.00000 136 -6.5458 2.00000 137 -6.3808 2.00000 138 -6.3103 2.00000 139 -6.3064 2.00000 140 -6.3034 2.00000 141 -6.2715 2.00000 142 -6.1549 2.00000 143 -6.1493 2.00000 144 -6.1437 2.00000 145 -5.9509 2.00000 146 -5.9403 2.00000 147 -5.7422 2.00000 148 -5.7261 2.00000 149 -5.3217 2.00000 150 -5.2821 2.00000 151 -5.1461 2.00000 152 -5.1357 2.00000 153 -4.9243 2.00000 154 -4.9205 2.00000 155 -4.8356 2.00000 156 -4.8016 2.00000 157 -4.7471 2.00000 158 -4.7212 2.00000 159 -4.5907 2.00000 160 -4.5724 2.00000 161 -4.5704 2.00000 162 -4.5439 2.00000 163 -4.4241 2.00000 164 -4.4141 2.00000 165 -4.3192 2.00000 166 -4.2930 2.00000 167 -4.2332 2.00000 168 -4.1994 2.00000 169 -3.8228 2.00000 170 -3.8033 2.00000 171 -3.7628 2.00000 172 -3.6343 2.00000 173 -3.5987 2.00000 174 -3.5928 2.00000 175 -3.5110 2.00000 176 -3.4497 2.00000 177 -3.3940 2.00000 178 -3.3551 2.00000 179 -3.3545 2.00000 180 -3.3497 2.00000 181 -3.3290 2.00000 182 -3.2500 2.00000 183 -3.2311 2.00000 184 -3.2193 2.00000 185 -3.1968 2.00000 186 -3.1809 2.00000 187 -3.1675 2.00000 188 -3.1339 2.00000 189 -3.1187 2.00000 190 -3.1029 2.00000 191 -3.0778 2.00000 192 -3.0546 2.00000 193 -3.0463 2.00000 194 -2.9523 2.00000 195 -2.9500 2.00000 196 -2.9294 2.00000 197 -2.8860 2.00000 198 -2.8631 2.00000 199 -2.7913 2.00000 200 -2.7857 2.00000 201 -2.7442 2.00000 202 -2.7351 2.00000 203 -2.6385 2.00000 204 -2.6354 2.00000 205 -2.6086 2.00000 206 -2.5844 2.00000 207 -2.5453 2.00000 208 -2.5381 2.00000 209 -2.4014 2.00000 210 -2.3703 2.00000 211 -2.3182 2.00000 212 -2.2958 2.00000 213 -2.2584 2.00000 214 -2.2500 2.00000 215 -2.1913 2.00000 216 -2.1797 2.00000 217 -2.1678 2.00000 218 -2.0402 2.00000 219 -2.0346 2.00000 220 -1.9731 2.00000 221 -1.9727 2.00000 222 -1.9473 2.00000 223 -1.8943 2.00000 224 -1.7942 2.00000 225 -1.7712 2.00000 226 -1.7612 2.00000 227 -1.7489 2.00000 228 -1.7393 2.00000 229 -1.5588 2.00000 230 -1.5429 2.00000 231 -1.5348 2.00000 232 -1.5246 2.00000 233 -1.4897 2.00000 234 -1.4748 2.00000 235 -1.4363 2.00000 236 -1.3986 2.00000 237 -1.3306 2.00000 238 -1.3151 2.00000 239 -1.2664 2.00000 240 -1.2122 2.00000 241 -1.1882 2.00000 242 -1.1882 2.00000 243 -1.1736 2.00000 244 -1.1735 2.00000 245 -1.1260 2.00000 246 -1.1220 2.00000 247 -1.0839 2.00000 248 -1.0453 2.00000 249 -1.0438 2.00000 250 -1.0221 2.00000 251 -1.0021 2.00000 252 -0.9989 2.00000 253 -0.9867 2.00000 254 -0.9781 2.00000 255 -0.9517 2.00000 256 -0.9266 2.00000 257 -0.8993 2.00000 258 -0.8912 2.00000 259 -0.8894 2.00000 260 -0.8736 2.00000 261 -0.8600 2.00000 262 -0.8355 2.00000 263 -0.8162 2.00000 264 -0.8158 2.00000 265 -0.7992 2.00000 266 -0.7860 2.00000 267 -0.7824 2.00000 268 -0.7697 2.00000 269 -0.7213 2.00000 270 -0.7185 2.00000 271 -0.7045 2.00000 272 -0.6825 2.00000 273 -0.6514 2.00000 274 -0.6446 2.00000 275 -0.6090 2.00000 276 -0.5761 2.00000 277 -0.5654 2.00000 278 -0.4929 2.00000 279 -0.3620 2.00000 280 -0.3542 2.00000 281 5.4084 0.00000 282 5.6904 0.00000 283 5.8027 0.00000 284 5.8791 0.00000 285 6.4051 0.00000 286 6.4799 0.00000 287 6.6272 0.00000 288 6.7599 0.00000 289 6.7620 0.00000 290 6.9095 0.00000 291 7.0888 0.00000 292 7.0920 0.00000 293 7.1862 0.00000 294 7.2749 0.00000 295 7.3128 0.00000 296 7.3607 0.00000 297 7.3715 0.00000 298 7.4576 0.00000 299 7.5136 0.00000 300 7.5224 0.00000 301 7.5930 0.00000 302 7.6323 0.00000 303 7.6560 0.00000 304 7.7893 0.00000 305 7.8205 0.00000 306 7.8361 0.00000 307 7.8883 0.00000 308 7.9159 0.00000 309 7.9192 0.00000 310 7.9600 0.00000 311 8.0263 0.00000 312 8.0423 0.00000 313 8.0657 0.00000 314 8.1024 0.00000 315 8.1290 0.00000 316 8.1737 0.00000 317 8.2035 0.00000 318 8.2126 0.00000 319 8.2495 0.00000 320 8.2591 0.00000 321 8.3707 0.00000 322 8.3824 0.00000 323 8.4072 0.00000 324 8.4311 0.00000 325 8.4735 0.00000 326 8.4801 0.00000 327 8.5078 0.00000 328 8.5262 0.00000 329 8.5515 0.00000 330 8.5733 0.00000 331 8.6373 0.00000 332 8.6380 0.00000 333 8.6663 0.00000 334 8.7154 0.00000 335 8.7712 0.00000 336 8.7925 0.00000 337 8.8074 0.00000 338 8.8149 0.00000 339 8.8571 0.00000 340 8.9181 0.00000 341 8.9297 0.00000 342 8.9955 0.00000 343 9.0468 0.00000 344 9.0497 0.00000 345 9.1027 0.00000 346 9.1098 0.00000 347 9.1515 0.00000 348 9.1542 0.00000 349 9.1729 0.00000 350 9.1835 0.00000 351 9.1955 0.00000 352 9.2785 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9697 2.00000 2 -27.9696 2.00000 3 -27.6516 2.00000 4 -27.6515 2.00000 5 -27.5476 2.00000 6 -27.5476 2.00000 7 -27.5412 2.00000 8 -27.5411 2.00000 9 -23.4626 2.00000 10 -23.4563 2.00000 11 -23.3989 2.00000 12 -23.3922 2.00000 13 -23.1290 2.00000 14 -23.1212 2.00000 15 -23.0664 2.00000 16 -23.0638 2.00000 17 -19.9952 2.00000 18 -19.9612 2.00000 19 -19.9233 2.00000 20 -19.8788 2.00000 21 -19.7553 2.00000 22 -19.7549 2.00000 23 -19.7299 2.00000 24 -19.7249 2.00000 25 -19.6722 2.00000 26 -19.6641 2.00000 27 -19.6273 2.00000 28 -19.6270 2.00000 29 -19.5702 2.00000 30 -19.5627 2.00000 31 -19.5475 2.00000 32 -19.5394 2.00000 33 -19.5274 2.00000 34 -19.5113 2.00000 35 -19.4849 2.00000 36 -19.4802 2.00000 37 -19.2945 2.00000 38 -19.2751 2.00000 39 -19.2354 2.00000 40 -19.2181 2.00000 41 -19.2137 2.00000 42 -19.2058 2.00000 43 -19.1924 2.00000 44 -19.1816 2.00000 45 -19.1738 2.00000 46 -19.1694 2.00000 47 -19.1093 2.00000 48 -19.0968 2.00000 49 -19.0863 2.00000 50 -19.0677 2.00000 51 -18.9708 2.00000 52 -18.9367 2.00000 53 -18.9329 2.00000 54 -18.9279 2.00000 55 -18.8886 2.00000 56 -18.8726 2.00000 57 -18.8699 2.00000 58 -18.8686 2.00000 59 -18.8317 2.00000 60 -18.8119 2.00000 61 -18.7764 2.00000 62 -18.7530 2.00000 63 -13.4255 2.00000 64 -13.4243 2.00000 65 -12.8482 2.00000 66 -12.8433 2.00000 67 -12.7847 2.00000 68 -12.7818 2.00000 69 -12.7067 2.00000 70 -12.7020 2.00000 71 -11.4845 2.00000 72 -11.4842 2.00000 73 -11.4772 2.00000 74 -11.4736 2.00000 75 -11.4479 2.00000 76 -11.4477 2.00000 77 -11.1880 2.00000 78 -11.1839 2.00000 79 -11.1635 2.00000 80 -11.1597 2.00000 81 -11.1557 2.00000 82 -11.1525 2.00000 83 -11.1322 2.00000 84 -11.1237 2.00000 85 -11.0981 2.00000 86 -11.0951 2.00000 87 -11.0680 2.00000 88 -11.0628 2.00000 89 -11.0447 2.00000 90 -11.0402 2.00000 91 -11.0402 2.00000 92 -11.0383 2.00000 93 -11.0281 2.00000 94 -11.0250 2.00000 95 -9.4397 2.00000 96 -9.2436 2.00000 97 -9.2303 2.00000 98 -9.0951 2.00000 99 -9.0601 2.00000 100 -8.9199 2.00000 101 -8.9098 2.00000 102 -8.7312 2.00000 103 -8.0267 2.00000 104 -7.9560 2.00000 105 -7.9168 2.00000 106 -7.7235 2.00000 107 -7.6917 2.00000 108 -7.6858 2.00000 109 -7.6223 2.00000 110 -7.6011 2.00000 111 -7.5720 2.00000 112 -7.4963 2.00000 113 -7.4919 2.00000 114 -7.4388 2.00000 115 -7.4337 2.00000 116 -7.3990 2.00000 117 -7.3859 2.00000 118 -7.3120 2.00000 119 -7.2999 2.00000 120 -7.2851 2.00000 121 -7.2830 2.00000 122 -7.2111 2.00000 123 -7.1817 2.00000 124 -7.1075 2.00000 125 -7.0488 2.00000 126 -6.9281 2.00000 127 -6.8926 2.00000 128 -6.8836 2.00000 129 -6.7782 2.00000 130 -6.7692 2.00000 131 -6.6874 2.00000 132 -6.6380 2.00000 133 -6.6202 2.00000 134 -6.6198 2.00000 135 -6.5251 2.00000 136 -6.5058 2.00000 137 -6.3607 2.00000 138 -6.3112 2.00000 139 -6.3091 2.00000 140 -6.3023 2.00000 141 -6.2706 2.00000 142 -6.1804 2.00000 143 -6.1427 2.00000 144 -6.1310 2.00000 145 -5.9662 2.00000 146 -5.9210 2.00000 147 -5.7409 2.00000 148 -5.7338 2.00000 149 -5.3343 2.00000 150 -5.2249 2.00000 151 -5.1853 2.00000 152 -5.1319 2.00000 153 -4.9441 2.00000 154 -4.9137 2.00000 155 -4.8381 2.00000 156 -4.7984 2.00000 157 -4.7869 2.00000 158 -4.6552 2.00000 159 -4.6062 2.00000 160 -4.5663 2.00000 161 -4.5599 2.00000 162 -4.5511 2.00000 163 -4.4644 2.00000 164 -4.4013 2.00000 165 -4.3139 2.00000 166 -4.3010 2.00000 167 -4.2282 2.00000 168 -4.2057 2.00000 169 -3.8158 2.00000 170 -3.8030 2.00000 171 -3.7765 2.00000 172 -3.6313 2.00000 173 -3.6188 2.00000 174 -3.5670 2.00000 175 -3.4874 2.00000 176 -3.4396 2.00000 177 -3.3872 2.00000 178 -3.3828 2.00000 179 -3.3494 2.00000 180 -3.3434 2.00000 181 -3.3231 2.00000 182 -3.2746 2.00000 183 -3.2363 2.00000 184 -3.2165 2.00000 185 -3.1792 2.00000 186 -3.1718 2.00000 187 -3.1657 2.00000 188 -3.1302 2.00000 189 -3.1123 2.00000 190 -3.0995 2.00000 191 -3.0887 2.00000 192 -3.0470 2.00000 193 -3.0443 2.00000 194 -2.9830 2.00000 195 -2.9604 2.00000 196 -2.9484 2.00000 197 -2.8844 2.00000 198 -2.8351 2.00000 199 -2.8043 2.00000 200 -2.7741 2.00000 201 -2.7351 2.00000 202 -2.7217 2.00000 203 -2.6392 2.00000 204 -2.6344 2.00000 205 -2.6188 2.00000 206 -2.5719 2.00000 207 -2.5416 2.00000 208 -2.5303 2.00000 209 -2.4383 2.00000 210 -2.3569 2.00000 211 -2.3080 2.00000 212 -2.2958 2.00000 213 -2.2691 2.00000 214 -2.2465 2.00000 215 -2.1972 2.00000 216 -2.1691 2.00000 217 -2.1676 2.00000 218 -2.0458 2.00000 219 -2.0063 2.00000 220 -2.0006 2.00000 221 -1.9710 2.00000 222 -1.9614 2.00000 223 -1.8979 2.00000 224 -1.7894 2.00000 225 -1.7855 2.00000 226 -1.7655 2.00000 227 -1.7570 2.00000 228 -1.7371 2.00000 229 -1.5540 2.00000 230 -1.5414 2.00000 231 -1.5326 2.00000 232 -1.5232 2.00000 233 -1.4756 2.00000 234 -1.4749 2.00000 235 -1.4270 2.00000 236 -1.3961 2.00000 237 -1.3320 2.00000 238 -1.3042 2.00000 239 -1.2563 2.00000 240 -1.2451 2.00000 241 -1.2163 2.00000 242 -1.2085 2.00000 243 -1.1739 2.00000 244 -1.1625 2.00000 245 -1.1405 2.00000 246 -1.1283 2.00000 247 -1.0709 2.00000 248 -1.0603 2.00000 249 -1.0397 2.00000 250 -1.0082 2.00000 251 -1.0007 2.00000 252 -1.0001 2.00000 253 -0.9483 2.00000 254 -0.9482 2.00000 255 -0.9255 2.00000 256 -0.9170 2.00000 257 -0.9169 2.00000 258 -0.9114 2.00000 259 -0.8859 2.00000 260 -0.8585 2.00000 261 -0.8581 2.00000 262 -0.8562 2.00000 263 -0.8548 2.00000 264 -0.8242 2.00000 265 -0.8083 2.00000 266 -0.7860 2.00000 267 -0.7534 2.00000 268 -0.7508 2.00000 269 -0.7271 2.00000 270 -0.7172 2.00000 271 -0.7058 2.00000 272 -0.6658 2.00000 273 -0.6529 2.00000 274 -0.6499 2.00000 275 -0.6301 2.00000 276 -0.5986 2.00000 277 -0.5564 2.00000 278 -0.4932 2.00000 279 -0.3549 2.00000 280 -0.3510 2.00000 281 5.4968 0.00000 282 5.7121 0.00000 283 5.9535 0.00000 284 6.0006 0.00000 285 6.0569 0.00000 286 6.2159 0.00000 287 6.3709 0.00000 288 6.7068 0.00000 289 6.9962 0.00000 290 7.0154 0.00000 291 7.1696 0.00000 292 7.2194 0.00000 293 7.2465 0.00000 294 7.3027 0.00000 295 7.3328 0.00000 296 7.3782 0.00000 297 7.4038 0.00000 298 7.4087 0.00000 299 7.4545 0.00000 300 7.5770 0.00000 301 7.6161 0.00000 302 7.6599 0.00000 303 7.7652 0.00000 304 7.7693 0.00000 305 7.7847 0.00000 306 7.8439 0.00000 307 7.8831 0.00000 308 7.8847 0.00000 309 7.9138 0.00000 310 7.9920 0.00000 311 8.0064 0.00000 312 8.0601 0.00000 313 8.0754 0.00000 314 8.1234 0.00000 315 8.1374 0.00000 316 8.1482 0.00000 317 8.1595 0.00000 318 8.2247 0.00000 319 8.2430 0.00000 320 8.2752 0.00000 321 8.3020 0.00000 322 8.3396 0.00000 323 8.3807 0.00000 324 8.3956 0.00000 325 8.4136 0.00000 326 8.4369 0.00000 327 8.4746 0.00000 328 8.5524 0.00000 329 8.5712 0.00000 330 8.5971 0.00000 331 8.6133 0.00000 332 8.6567 0.00000 333 8.7096 0.00000 334 8.7653 0.00000 335 8.7821 0.00000 336 8.7939 0.00000 337 8.7974 0.00000 338 8.8550 0.00000 339 8.8728 0.00000 340 8.8939 0.00000 341 8.9079 0.00000 342 8.9198 0.00000 343 8.9240 0.00000 344 9.0538 0.00000 345 9.0636 0.00000 346 9.1123 0.00000 347 9.1729 0.00000 348 9.2152 0.00000 349 9.2369 0.00000 350 9.2539 0.00000 351 9.2542 0.00000 352 9.2699 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.156 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.156 -2.163 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.721 0.000 -0.000 -16.476 0.000 -0.000 -0.001 -0.001 0.000 -16.724 0.001 0.000 -16.478 0.001 -0.001 -0.001 -0.000 0.001 -16.723 -0.000 0.001 -16.477 0.000 0.000 -16.476 0.000 -0.000 -16.226 0.000 -0.000 -0.001 -0.001 0.000 -16.478 0.001 0.000 -16.229 0.001 -0.001 -0.001 -0.000 0.001 -16.477 -0.000 0.001 -16.228 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.001 -0.006 0.225 0.000 0.086 0.013 0.000 -0.074 0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.418 0.000 0.000 -1.388 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.018 0.086 0.000 3.228 0.002 0.000 -1.237 0.008 0.000 0.000 0.033 -0.013 -0.005 -0.025 0.013 0.000 0.002 3.340 0.000 0.008 -1.330 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.388 0.000 0.000 1.369 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.074 0.000 -1.237 0.008 0.000 1.254 -0.017 0.000 0.000 -0.027 0.014 0.004 0.026 0.000 0.000 0.008 -1.330 0.000 -0.017 1.331 0.000 0.000 0.013 0.008 0.013 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.033 -0.018 0.000 -0.027 0.013 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998217 Edisp (eV): -12.72785 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.93133 1160.93133 1160.93133 Ewald -5434.74674 -8343.51718 -7281.33915 -0.00000 0.00000 401.31281 Hartree 5824.24161 3862.67966 4337.82129 -0.00001 -0.00001 268.26911 E(xc) -2509.68411 -2514.18700 -2510.79961 0.00015 0.00003 1.26176 Local -8680.95617 -4019.03236 -5349.53325 0.00178 0.00002 -646.71248 n-local -688.24163 -696.80628 -688.31972 -0.01444 -0.00007 -1.89605 augment 157.27711 170.45175 155.99294 -0.00143 -0.00018 -0.61249 Kinetic 10184.59974 10394.32535 10188.22372 0.06279 0.00123 -22.13495 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83966 -14.94374 -13.61235 -0.00000 0.00000 0.35503 ------------------------------------------------------------------------------------- Total -0.41851 -0.09847 -0.63479 0.00000 0.00000 -0.15725 in kB -0.45082 -0.10607 -0.68379 0.00000 0.00000 -0.16939 external pressure = -0.41 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.37 direct lattice vectors reciprocal lattice vectors 19.740670980 0.000000000 -0.104816065 0.050681459 -0.062547534 0.004636720 9.870335490 7.993920241 -0.052408033 0.000000000 0.125095068 0.000000000 -0.862719574 0.000000000 9.429917863 0.000563338 0.000000000 0.106097001 length of vectors 19.740949246 12.701536526 9.469299655 0.080636862 0.125095068 0.106098496 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.801E-05 0.484E+02 0.127E+03 0.195E-10 -.489E+02 0.582E+00 0.000E+00 0.502E+00 0.217E-02 -.458E-07 -.644E-03 0.127E+03 -.801E-05 -.484E+02 -.127E+03 -.167E-10 0.489E+02 -.582E+00 0.000E+00 -.502E+00 -.217E-02 0.458E-07 0.644E-03 -.133E+03 0.275E-05 0.598E+02 0.132E+03 0.834E-11 -.600E+02 0.604E+00 0.847E-21 0.139E+00 0.264E-02 -.947E-07 0.134E-02 0.133E+03 -.275E-05 -.598E+02 -.132E+03 0.233E-11 0.600E+02 -.604E+00 -.847E-21 -.139E+00 -.264E-02 0.948E-07 -.134E-02 -.347E+02 -.780E+02 -.640E+02 0.341E+02 0.774E+02 0.645E+02 0.487E+00 0.573E+00 -.450E+00 0.203E-02 0.246E-03 -.559E-03 0.347E+02 -.780E+02 0.640E+02 -.341E+02 0.774E+02 -.645E+02 -.487E+00 0.573E+00 0.450E+00 -.203E-02 0.246E-03 0.559E-03 0.347E+02 0.780E+02 0.640E+02 -.341E+02 -.774E+02 -.645E+02 -.487E+00 -.573E+00 0.450E+00 -.203E-02 -.246E-03 0.559E-03 -.347E+02 0.780E+02 -.640E+02 0.341E+02 -.774E+02 0.645E+02 0.487E+00 -.573E+00 -.450E+00 0.203E-02 -.246E-03 -.559E-03 -.678E-12 -.745E-13 -.220E-11 0.679E-13 -.244E-12 0.577E-12 -.126E-28 0.000E+00 0.000E+00 -.148E-11 -.126E-11 -.508E-12 -.840E-14 0.131E-12 0.207E-13 0.832E-12 0.978E-14 -.687E-12 0.631E-28 0.000E+00 0.101E-27 0.753E-12 0.768E-12 -.451E-12 -.390E-13 -.183E-13 -.175E-13 0.389E-11 -.610E-12 -.733E-11 0.118E-29 0.000E+00 0.000E+00 -.794E-12 -.149E-11 0.124E-11 -.557E-12 -.322E-12 0.187E-11 0.252E-11 -.295E-11 -.125E-11 -.126E-28 0.000E+00 0.000E+00 0.109E-11 0.154E-11 -.419E-12 -.149E+01 0.125E+01 0.238E+01 0.143E+01 -.111E+01 -.276E+01 0.525E-01 -.912E-01 0.350E+00 -.984E-04 -.191E-03 0.560E-03 0.149E+01 0.125E+01 -.238E+01 -.143E+01 -.111E+01 0.276E+01 -.525E-01 -.912E-01 -.350E+00 0.984E-04 -.191E-03 -.560E-03 0.149E+01 -.125E+01 -.238E+01 -.143E+01 0.111E+01 0.276E+01 -.525E-01 0.912E-01 -.350E+00 0.984E-04 0.191E-03 -.560E-03 -.149E+01 -.125E+01 0.238E+01 0.143E+01 0.111E+01 -.276E+01 0.525E-01 0.912E-01 0.350E+00 -.984E-04 0.191E-03 0.560E-03 -.531E+02 -.728E+00 -.326E+01 0.522E+02 -.999E+00 0.402E+01 0.963E+00 0.174E+01 -.766E+00 0.183E-02 -.161E-02 0.324E-02 0.531E+02 -.728E+00 0.326E+01 -.522E+02 -.999E+00 -.402E+01 -.963E+00 0.174E+01 0.766E+00 -.183E-02 -.161E-02 -.324E-02 0.531E+02 0.728E+00 0.326E+01 -.522E+02 0.999E+00 -.402E+01 -.963E+00 -.174E+01 0.766E+00 -.183E-02 0.161E-02 -.324E-02 -.531E+02 0.728E+00 -.326E+01 0.522E+02 0.999E+00 0.402E+01 0.963E+00 -.174E+01 -.766E+00 0.183E-02 0.161E-02 0.324E-02 0.493E+02 0.183E+01 0.108E+02 -.517E+02 -.586E+00 -.107E+02 0.239E+01 -.124E+01 -.116E+00 -.331E-02 -.232E-04 -.228E-02 -.493E+02 0.183E+01 -.108E+02 0.517E+02 -.586E+00 0.107E+02 -.239E+01 -.124E+01 0.116E+00 0.331E-02 -.232E-04 0.228E-02 -.493E+02 -.183E+01 -.108E+02 0.517E+02 0.586E+00 0.107E+02 -.239E+01 0.124E+01 0.116E+00 0.331E-02 0.232E-04 0.228E-02 0.493E+02 -.183E+01 0.108E+02 -.517E+02 0.586E+00 -.107E+02 0.239E+01 0.124E+01 -.116E+00 -.331E-02 0.232E-04 -.228E-02 0.113E+02 -.418E-05 -.548E+02 -.117E+02 0.186E-12 0.550E+02 0.396E+00 0.000E+00 -.206E+00 0.633E-04 0.680E-07 0.140E-02 -.113E+02 0.418E-05 0.548E+02 0.117E+02 0.228E-11 -.550E+02 -.396E+00 0.000E+00 0.206E+00 -.633E-04 -.680E-07 -.140E-02 0.334E+02 0.161E-05 0.732E+02 -.340E+02 -.210E-11 -.737E+02 0.627E+00 0.000E+00 0.548E+00 0.217E-02 -.944E-07 0.227E-02 -.334E+02 -.161E-05 -.732E+02 0.340E+02 -.339E-12 0.737E+02 -.627E+00 0.000E+00 -.548E+00 -.217E-02 0.944E-07 -.227E-02 0.192E+02 -.791E+02 0.292E+02 -.195E+02 0.793E+02 -.295E+02 0.330E+00 -.110E+00 0.303E+00 0.421E-03 0.205E-02 -.891E-03 -.192E+02 -.791E+02 -.292E+02 0.195E+02 0.793E+02 0.295E+02 -.330E+00 -.110E+00 -.303E+00 -.421E-03 0.205E-02 0.891E-03 -.192E+02 0.791E+02 -.292E+02 0.195E+02 -.793E+02 0.295E+02 -.330E+00 0.110E+00 -.303E+00 -.421E-03 -.205E-02 0.891E-03 0.192E+02 0.791E+02 0.292E+02 -.195E+02 -.793E+02 -.295E+02 0.330E+00 0.110E+00 0.303E+00 0.421E-03 -.205E-02 -.891E-03 0.251E+02 -.218E+03 0.965E+02 -.351E+02 0.253E+03 -.116E+03 0.102E+02 -.356E+02 0.196E+02 0.206E-02 0.135E-02 -.163E-02 -.251E+02 -.218E+03 -.965E+02 0.351E+02 0.253E+03 0.116E+03 -.102E+02 -.356E+02 -.196E+02 -.206E-02 0.135E-02 0.163E-02 -.251E+02 0.218E+03 -.965E+02 0.351E+02 -.253E+03 0.116E+03 -.102E+02 0.356E+02 -.196E+02 -.206E-02 -.135E-02 0.163E-02 0.251E+02 0.218E+03 0.965E+02 -.351E+02 -.253E+03 -.116E+03 0.102E+02 0.356E+02 0.196E+02 0.206E-02 -.135E-02 -.163E-02 0.805E+01 0.225E+03 0.112E+03 -.165E+02 -.262E+03 -.134E+03 0.843E+01 0.362E+02 0.219E+02 0.105E-02 0.100E-02 0.232E-02 -.805E+01 0.225E+03 -.112E+03 0.165E+02 -.262E+03 0.134E+03 -.843E+01 0.362E+02 -.219E+02 -.105E-02 0.100E-02 -.232E-02 -.805E+01 -.225E+03 -.112E+03 0.165E+02 0.262E+03 0.134E+03 -.843E+01 -.362E+02 -.219E+02 -.105E-02 -.100E-02 -.232E-02 0.805E+01 -.225E+03 0.112E+03 -.165E+02 0.262E+03 -.134E+03 0.843E+01 -.362E+02 0.219E+02 0.105E-02 -.100E-02 0.232E-02 0.361E+02 0.411E+01 -.233E+03 -.503E+02 -.510E+01 0.274E+03 0.143E+02 0.983E+00 -.416E+02 0.233E-02 -.108E-03 -.167E-02 -.361E+02 0.411E+01 0.233E+03 0.503E+02 -.510E+01 -.274E+03 -.143E+02 0.983E+00 0.416E+02 -.233E-02 -.108E-03 0.167E-02 -.361E+02 -.411E+01 0.233E+03 0.503E+02 0.510E+01 -.274E+03 -.143E+02 -.983E+00 0.416E+02 -.233E-02 0.108E-03 0.167E-02 0.361E+02 -.411E+01 -.233E+03 -.503E+02 0.510E+01 0.274E+03 0.143E+02 -.983E+00 -.416E+02 0.233E-02 0.108E-03 -.167E-02 -.106E+02 -.201E+03 0.106E+03 0.213E+01 0.235E+03 -.123E+03 0.846E+01 -.340E+02 0.176E+02 0.191E-02 -.460E-02 0.222E-02 0.106E+02 -.201E+03 -.106E+03 -.213E+01 0.235E+03 0.123E+03 -.846E+01 -.340E+02 -.176E+02 -.191E-02 -.460E-02 -.222E-02 0.106E+02 0.201E+03 -.106E+03 -.213E+01 -.235E+03 0.123E+03 -.846E+01 0.340E+02 -.176E+02 -.191E-02 0.460E-02 -.222E-02 -.106E+02 0.201E+03 0.106E+03 0.213E+01 -.235E+03 -.123E+03 0.846E+01 0.340E+02 0.176E+02 0.191E-02 0.460E-02 0.222E-02 0.140E+02 0.195E+03 0.107E+03 -.248E+02 -.228E+03 -.125E+03 0.109E+02 0.323E+02 0.174E+02 0.137E-02 -.165E-02 -.195E-03 -.140E+02 0.195E+03 -.107E+03 0.248E+02 -.228E+03 0.125E+03 -.109E+02 0.323E+02 -.174E+02 -.137E-02 -.164E-02 0.195E-03 -.140E+02 -.195E+03 -.107E+03 0.248E+02 0.228E+03 0.125E+03 -.109E+02 -.323E+02 -.174E+02 -.137E-02 0.165E-02 0.195E-03 0.140E+02 -.195E+03 0.107E+03 -.248E+02 0.228E+03 -.125E+03 0.109E+02 -.323E+02 0.174E+02 0.137E-02 0.164E-02 -.195E-03 0.285E+02 -.232E+01 -.220E+03 -.410E+02 0.313E+01 0.259E+03 0.126E+02 -.784E+00 -.389E+02 0.112E-02 0.925E-04 0.474E-02 -.285E+02 -.232E+01 0.220E+03 0.410E+02 0.313E+01 -.259E+03 -.126E+02 -.784E+00 0.389E+02 -.112E-02 0.924E-04 -.474E-02 -.285E+02 0.232E+01 0.220E+03 0.410E+02 -.313E+01 -.259E+03 -.126E+02 0.784E+00 0.389E+02 -.112E-02 -.925E-04 -.474E-02 0.285E+02 0.232E+01 -.220E+03 -.410E+02 -.313E+01 0.259E+03 0.126E+02 0.784E+00 -.389E+02 0.112E-02 -.924E-04 0.474E-02 -.246E+03 -.500E+02 -.111E+02 0.287E+03 0.567E+02 0.150E+02 -.404E+02 -.661E+01 -.393E+01 -.227E-03 -.272E-03 0.892E-03 0.246E+03 -.500E+02 0.111E+02 -.287E+03 0.567E+02 -.150E+02 0.404E+02 -.661E+01 0.393E+01 0.226E-03 -.272E-03 -.892E-03 0.246E+03 0.500E+02 0.111E+02 -.287E+03 -.567E+02 -.150E+02 0.404E+02 0.661E+01 0.393E+01 0.227E-03 0.272E-03 -.892E-03 -.246E+03 0.500E+02 -.111E+02 0.287E+03 -.567E+02 0.150E+02 -.404E+02 0.661E+01 -.393E+01 -.226E-03 0.272E-03 0.892E-03 -.272E+03 0.189E+02 -.110E+01 0.319E+03 -.205E+02 0.190E+01 -.471E+02 0.159E+01 -.839E+00 0.336E-02 0.176E-03 0.436E-03 0.272E+03 0.189E+02 0.110E+01 -.319E+03 -.205E+02 -.190E+01 0.471E+02 0.159E+01 0.839E+00 -.336E-02 0.176E-03 -.436E-03 0.272E+03 -.189E+02 0.110E+01 -.319E+03 0.205E+02 -.190E+01 0.471E+02 -.159E+01 0.839E+00 -.336E-02 -.176E-03 -.436E-03 -.272E+03 -.189E+02 -.110E+01 0.319E+03 0.205E+02 0.190E+01 -.471E+02 -.159E+01 -.839E+00 0.336E-02 -.176E-03 0.436E-03 -.743E+01 -.224E-05 -.117E+03 -.693E+01 0.870E-13 0.844E+02 0.144E+02 0.542E-19 0.325E+02 0.776E-03 -.472E-08 0.115E-02 0.743E+01 0.224E-05 0.117E+03 0.693E+01 -.756E-12 -.844E+02 -.144E+02 -.542E-19 -.325E+02 -.776E-03 0.472E-08 -.115E-02 -.134E+01 0.519E-05 -.105E+03 -.217E+01 0.168E-11 0.716E+02 0.353E+01 0.271E-19 0.331E+02 0.135E-02 -.120E-07 -.463E-03 0.134E+01 -.519E-05 0.105E+03 0.217E+01 -.421E-11 -.716E+02 -.353E+01 -.271E-19 -.331E+02 -.135E-02 0.120E-07 0.463E-03 0.221E+02 0.529E+02 0.178E+00 -.281E+02 -.203E+02 -.933E+01 0.606E+01 -.326E+02 0.918E+01 0.154E-02 -.148E-04 0.973E-03 -.221E+02 0.529E+02 -.178E+00 0.281E+02 -.203E+02 0.933E+01 -.606E+01 -.326E+02 -.918E+01 -.154E-02 -.155E-04 -.974E-03 -.221E+02 -.529E+02 -.178E+00 0.281E+02 0.203E+02 0.933E+01 -.606E+01 0.326E+02 -.918E+01 -.154E-02 0.148E-04 -.973E-03 0.221E+02 -.529E+02 0.178E+00 -.281E+02 0.203E+02 -.933E+01 0.606E+01 0.326E+02 0.918E+01 0.154E-02 0.155E-04 0.974E-03 0.200E+02 -.109E+03 0.143E+03 -.566E+02 0.103E+03 -.159E+03 0.366E+02 0.583E+01 0.162E+02 0.141E-02 0.411E-03 0.152E-02 -.200E+02 -.109E+03 -.143E+03 0.566E+02 0.103E+03 0.159E+03 -.366E+02 0.583E+01 -.162E+02 -.141E-02 0.410E-03 -.152E-02 -.200E+02 0.109E+03 -.143E+03 0.566E+02 -.103E+03 0.159E+03 -.366E+02 -.583E+01 -.162E+02 -.141E-02 -.411E-03 -.152E-02 0.200E+02 0.109E+03 0.143E+03 -.566E+02 -.103E+03 -.159E+03 0.366E+02 -.583E+01 0.162E+02 0.141E-02 -.410E-03 0.152E-02 0.242E+02 0.112E+03 0.926E+02 -.614E+02 -.100E+03 -.928E+02 0.372E+02 -.111E+02 0.164E+00 -.173E-04 0.922E-03 -.313E-02 -.242E+02 0.112E+03 -.926E+02 0.614E+02 -.100E+03 0.928E+02 -.372E+02 -.111E+02 -.164E+00 0.172E-04 0.923E-03 0.313E-02 -.242E+02 -.112E+03 -.926E+02 0.614E+02 0.100E+03 0.928E+02 -.372E+02 0.111E+02 -.164E+00 0.173E-04 -.922E-03 0.313E-02 0.242E+02 -.112E+03 0.926E+02 -.614E+02 0.100E+03 -.928E+02 0.372E+02 0.111E+02 0.164E+00 -.172E-04 -.923E-03 -.313E-02 -.187E+02 0.340E+02 -.290E+02 0.399E+02 -.119E+02 0.419E+02 -.212E+02 -.221E+02 -.129E+02 0.476E-03 -.353E-03 -.339E-03 0.187E+02 0.340E+02 0.290E+02 -.399E+02 -.119E+02 -.419E+02 0.212E+02 -.221E+02 0.129E+02 -.475E-03 -.353E-03 0.339E-03 0.187E+02 -.340E+02 0.290E+02 -.399E+02 0.119E+02 -.419E+02 0.212E+02 0.221E+02 0.129E+02 -.476E-03 0.353E-03 0.339E-03 -.187E+02 -.340E+02 -.290E+02 0.399E+02 0.119E+02 0.419E+02 -.212E+02 0.221E+02 -.129E+02 0.475E-03 0.353E-03 -.339E-03 0.361E+02 -.644E-05 -.482E+02 -.644E+02 0.250E-12 0.256E+02 0.283E+02 0.000E+00 0.227E+02 0.304E-02 0.196E-06 -.615E-03 -.361E+02 0.644E-05 0.482E+02 0.644E+02 0.592E-12 -.256E+02 -.283E+02 0.000E+00 -.227E+02 -.304E-02 -.196E-06 0.615E-03 -.725E+02 -.817E-05 -.356E+02 0.804E+02 -.377E-12 0.370E+02 -.787E+01 0.000E+00 -.137E+01 0.553E-03 -.108E-07 0.142E-03 0.725E+02 0.817E-05 0.356E+02 -.804E+02 -.172E-13 -.370E+02 0.787E+01 0.000E+00 0.137E+01 -.553E-03 0.108E-07 -.142E-03 0.311E+02 -.349E-06 -.922E+02 -.349E+02 -.338E-12 0.997E+02 0.393E+01 0.339E-20 -.749E+01 0.495E-04 -.640E-07 0.429E-03 -.311E+02 0.349E-06 0.922E+02 0.349E+02 -.128E-12 -.997E+02 -.393E+01 -.339E-20 0.749E+01 -.495E-04 0.640E-07 -.429E-03 -.528E+02 0.142E-06 -.393E+02 0.595E+02 0.106E-12 0.423E+02 -.671E+01 0.000E+00 -.296E+01 -.278E-03 -.284E-07 -.303E-03 0.528E+02 -.142E-06 0.393E+02 -.595E+02 -.387E-12 -.423E+02 0.671E+01 0.000E+00 0.296E+01 0.278E-03 0.284E-07 0.303E-03 0.493E+02 0.244E-05 -.875E+02 -.546E+02 0.152E-15 0.941E+02 0.531E+01 0.000E+00 -.655E+01 0.336E-03 0.413E-07 -.456E-03 -.493E+02 -.244E-05 0.875E+02 0.546E+02 -.723E-12 -.941E+02 -.531E+01 0.000E+00 0.655E+01 -.336E-03 -.413E-07 0.456E-03 -.364E+02 0.277E+02 -.479E+02 0.408E+02 -.297E+02 0.530E+02 -.441E+01 0.196E+01 -.511E+01 0.410E-04 -.542E-04 0.391E-04 0.364E+02 0.277E+02 0.479E+02 -.408E+02 -.297E+02 -.530E+02 0.441E+01 0.196E+01 0.511E+01 -.410E-04 -.543E-04 -.390E-04 0.364E+02 -.277E+02 0.479E+02 -.408E+02 0.297E+02 -.530E+02 0.441E+01 -.196E+01 0.511E+01 -.410E-04 0.542E-04 -.391E-04 -.364E+02 -.277E+02 -.479E+02 0.408E+02 0.297E+02 0.530E+02 -.441E+01 -.196E+01 -.511E+01 0.410E-04 0.543E-04 0.390E-04 0.388E+02 0.660E+02 0.211E+02 -.428E+02 -.722E+02 -.231E+02 0.400E+01 0.616E+01 0.203E+01 0.527E-04 -.200E-03 -.135E-04 -.388E+02 0.660E+02 -.211E+02 0.428E+02 -.722E+02 0.231E+02 -.400E+01 0.616E+01 -.203E+01 -.528E-04 -.200E-03 0.134E-04 -.388E+02 -.660E+02 -.211E+02 0.428E+02 0.722E+02 0.231E+02 -.400E+01 -.616E+01 -.203E+01 -.527E-04 0.200E-03 0.135E-04 0.388E+02 -.660E+02 0.211E+02 -.428E+02 0.722E+02 -.231E+02 0.400E+01 -.616E+01 0.203E+01 0.528E-04 0.200E-03 -.134E-04 -.614E+02 -.174E+02 0.484E+02 0.683E+02 0.169E+02 -.524E+02 -.685E+01 0.573E+00 0.398E+01 0.882E-03 0.527E-04 -.107E-03 0.614E+02 -.174E+02 -.484E+02 -.683E+02 0.169E+02 0.524E+02 0.685E+01 0.573E+00 -.398E+01 -.882E-03 0.526E-04 0.107E-03 0.614E+02 0.174E+02 -.484E+02 -.683E+02 -.169E+02 0.524E+02 0.685E+01 -.573E+00 -.398E+01 -.882E-03 -.527E-04 0.107E-03 -.614E+02 0.174E+02 0.484E+02 0.683E+02 -.169E+02 -.524E+02 -.685E+01 -.573E+00 0.398E+01 0.882E-03 -.526E-04 -.107E-03 -.233E+02 -.460E+02 -.241E+02 0.250E+02 0.496E+02 0.309E+02 -.173E+01 -.357E+01 -.677E+01 0.278E-03 0.181E-03 0.263E-03 0.233E+02 -.460E+02 0.241E+02 -.250E+02 0.496E+02 -.309E+02 0.173E+01 -.357E+01 0.677E+01 -.278E-03 0.181E-03 -.263E-03 0.233E+02 0.460E+02 0.241E+02 -.250E+02 -.496E+02 -.309E+02 0.173E+01 0.357E+01 0.677E+01 -.278E-03 -.181E-03 -.263E-03 -.233E+02 0.460E+02 -.241E+02 0.250E+02 -.496E+02 0.309E+02 -.173E+01 0.357E+01 -.677E+01 0.278E-03 -.181E-03 0.263E-03 -.491E+02 0.231E+02 0.644E+02 0.543E+02 -.228E+02 -.710E+02 -.515E+01 -.401E+00 0.658E+01 -.349E-04 0.129E-04 0.183E-03 0.491E+02 0.231E+02 -.644E+02 -.543E+02 -.228E+02 0.710E+02 0.515E+01 -.401E+00 -.658E+01 0.350E-04 0.129E-04 -.183E-03 0.491E+02 -.231E+02 -.644E+02 -.543E+02 0.228E+02 0.710E+02 0.515E+01 0.401E+00 -.658E+01 0.349E-04 -.129E-04 -.183E-03 -.491E+02 -.231E+02 0.644E+02 0.543E+02 0.228E+02 -.710E+02 -.515E+01 0.401E+00 0.658E+01 -.350E-04 -.129E-04 0.183E-03 -.351E+02 0.547E+02 -.236E+02 0.384E+02 -.592E+02 0.294E+02 -.326E+01 0.450E+01 -.589E+01 0.993E-04 0.618E-04 -.365E-03 0.351E+02 0.547E+02 0.236E+02 -.384E+02 -.592E+02 -.294E+02 0.326E+01 0.450E+01 0.589E+01 -.994E-04 0.617E-04 0.365E-03 0.351E+02 -.547E+02 0.236E+02 -.384E+02 0.592E+02 -.294E+02 0.326E+01 -.450E+01 0.589E+01 -.993E-04 -.618E-04 0.365E-03 -.351E+02 -.547E+02 -.236E+02 0.384E+02 0.592E+02 0.294E+02 -.326E+01 -.450E+01 -.589E+01 0.994E-04 -.617E-04 -.365E-03 -.283E+01 0.800E+02 -.284E+01 0.352E+01 -.877E+02 0.221E+01 -.730E+00 0.764E+01 0.622E+00 0.124E-03 -.175E-03 -.866E-04 0.283E+01 0.800E+02 0.284E+01 -.352E+01 -.877E+02 -.221E+01 0.730E+00 0.764E+01 -.622E+00 -.124E-03 -.175E-03 0.866E-04 0.283E+01 -.800E+02 0.284E+01 -.352E+01 0.877E+02 -.221E+01 0.730E+00 -.764E+01 -.622E+00 -.124E-03 0.175E-03 0.866E-04 -.283E+01 -.800E+02 -.284E+01 0.352E+01 0.877E+02 0.221E+01 -.730E+00 -.764E+01 0.622E+00 0.124E-03 0.175E-03 -.866E-04 0.452E+02 -.105E+02 0.208E+02 -.519E+02 0.123E+02 -.246E+02 0.672E+01 -.177E+01 0.376E+01 0.267E-04 -.321E-04 -.163E-03 -.452E+02 -.105E+02 -.208E+02 0.519E+02 0.123E+02 0.246E+02 -.672E+01 -.177E+01 -.376E+01 -.268E-04 -.320E-04 0.163E-03 -.452E+02 0.105E+02 -.208E+02 0.519E+02 -.123E+02 0.246E+02 -.672E+01 0.177E+01 -.376E+01 -.267E-04 0.321E-04 0.163E-03 0.452E+02 0.105E+02 0.208E+02 -.519E+02 -.123E+02 -.246E+02 0.672E+01 0.177E+01 0.376E+01 0.268E-04 0.320E-04 -.163E-03 -.588E+02 -.489E-05 0.161E+02 0.658E+02 0.276E-12 -.185E+02 -.702E+01 0.000E+00 0.244E+01 0.434E-03 0.187E-07 -.280E-04 0.588E+02 0.489E-05 -.161E+02 -.658E+02 0.303E-12 0.185E+02 0.702E+01 0.000E+00 -.244E+01 -.434E-03 -.187E-07 0.280E-04 0.132E+02 -.107E-05 -.788E+02 -.136E+02 0.510E-13 0.869E+02 0.388E+00 0.000E+00 -.808E+01 0.293E-03 -.420E-08 0.633E-03 -.132E+02 0.107E-05 0.788E+02 0.136E+02 0.431E-12 -.869E+02 -.388E+00 0.000E+00 0.808E+01 -.293E-03 0.420E-08 -.633E-03 ----------------------------------------------------------------------------------------------- -.107E-09 -.117E-09 -.146E-09 0.744E-12 0.185E-12 0.128E-12 -.143E-13 -.444E-15 0.000E+00 -.851E-11 -.327E-10 0.240E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38541 0.00000 3.90845 -0.003621 0.000000 -0.004439 5.49254 0.00000 5.41666 0.003621 -0.000000 0.004439 2.97439 0.00000 8.72840 -0.004184 -0.000000 0.006029 15.90356 0.00000 0.59671 0.004184 0.000000 -0.006029 22.86494 4.95683 7.82291 -0.002491 0.003435 -0.002469 15.75368 4.95683 1.39737 0.002491 0.003435 0.002469 5.88334 3.03709 1.44978 0.002491 -0.003435 0.002469 12.99461 3.03709 7.87532 -0.002491 -0.003435 -0.002469 9.43898 0.00000 4.66255 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.50381 3.99696 4.68875 -0.000000 0.000000 -0.000000 14.37414 3.99696 4.63635 -0.000000 0.000000 -0.000000 19.55632 4.00143 2.21747 -0.004915 0.014818 -0.020570 19.06230 4.00143 7.00281 0.004915 0.014818 0.020570 9.19196 3.99249 7.05522 0.004915 -0.014818 0.020570 9.68599 3.99249 2.26988 -0.004915 -0.014818 -0.020570 21.20145 5.27946 4.75450 0.018394 -0.003063 0.011609 17.41718 5.27946 4.46579 -0.018394 -0.003063 -0.011609 7.54684 2.71446 4.51819 -0.018394 0.003063 -0.011609 11.33111 2.71446 4.80691 0.018394 0.003063 0.011609 16.94730 2.72795 9.22775 0.002316 -0.002769 -0.012645 21.67132 2.72795 -0.00746 -0.002316 -0.002769 0.012645 11.80099 5.26597 0.04494 -0.002316 0.002769 0.012645 7.07696 5.26597 9.28016 0.002316 0.002769 -0.012645 3.88306 0.00000 2.51406 -0.003424 0.000000 0.015390 14.99489 0.00000 6.81104 0.003424 0.000000 -0.015390 2.23810 0.00000 5.67540 -0.003175 -0.000000 0.004763 16.63985 0.00000 3.64970 0.003175 0.000000 -0.004763 23.24402 6.20098 1.18128 0.007336 0.002351 0.002016 15.37460 6.20098 8.03901 -0.007336 0.002351 -0.002016 5.50426 1.79294 8.09142 -0.007336 -0.002351 -0.002016 13.37369 1.79294 1.23369 0.007336 -0.002351 0.002016 20.33955 3.85511 8.57319 0.010495 0.004295 0.010199 18.27908 3.85511 0.64710 -0.010495 0.004295 -0.010199 8.40874 4.13881 0.69950 -0.010495 -0.004295 -0.010199 10.46921 4.13881 8.62560 0.010495 -0.004295 0.010199 20.79608 4.15231 3.88300 -0.020711 0.016820 0.022950 17.82254 4.15231 5.33729 0.020711 0.016820 -0.022950 7.95221 3.84161 5.38969 0.020711 -0.016820 -0.022950 10.92575 3.84161 3.93541 -0.020711 -0.016820 0.022950 20.62189 5.11526 6.10086 -0.020648 0.008847 -0.040612 17.99673 5.11526 3.11943 0.020648 0.008847 0.040612 8.12640 2.87866 3.17183 0.020648 -0.008847 0.040612 10.75155 2.87866 6.15327 -0.020648 -0.008847 -0.040612 20.75711 6.57759 4.13885 -0.021669 -0.019902 0.014586 17.86151 6.57759 5.08144 0.021669 -0.019902 -0.014586 7.99118 1.41633 5.13385 0.021669 0.019902 -0.014586 10.88677 1.41633 4.19125 -0.021669 0.019902 0.014586 20.28826 1.43982 8.83602 0.006482 -0.023453 -0.016264 18.33036 1.43982 0.38426 -0.006482 -0.023453 0.016264 8.46003 6.55410 0.43667 -0.006482 0.023453 0.016264 10.41792 6.55410 8.88843 0.006482 0.023453 -0.016264 21.13648 2.91492 1.37438 0.017922 0.010244 -0.010463 17.48214 2.91492 7.84591 -0.017922 0.010244 0.010463 7.61181 5.07900 7.89831 -0.017922 -0.010244 0.010463 11.26615 5.07900 1.42679 0.017922 -0.010244 -0.010463 22.68711 5.35588 4.85855 0.028705 -0.004586 -0.004254 15.93151 5.35588 4.36173 -0.028705 -0.004586 0.004254 6.06118 2.63804 4.41414 -0.028705 0.004586 0.004254 12.81677 2.63804 4.91096 0.028705 0.004586 -0.004254 3.40105 2.67541 0.11246 -0.043799 0.014633 -0.003028 15.47690 2.67541 9.21264 0.043799 0.014633 0.003028 25.34724 5.31851 9.16024 0.043799 -0.014633 0.003028 13.27139 5.31851 0.06005 -0.043799 -0.014633 -0.003028 0.72120 0.00000 1.94988 -0.011040 -0.000000 0.010739 18.15675 0.00000 7.37523 0.011040 0.000000 -0.010739 9.96949 0.00000 6.62003 0.019078 0.000000 0.007418 8.90846 0.00000 2.70507 -0.019078 0.000000 -0.007418 3.58016 2.75565 6.07020 0.012929 -0.000026 -0.004061 15.29779 2.75565 3.25490 -0.012929 -0.000026 0.004061 25.16813 5.23827 3.20249 -0.012929 0.000026 0.004061 13.45050 5.23827 6.01780 0.012929 0.000026 -0.004061 20.25835 5.81033 1.50833 -0.016551 0.005117 0.007715 18.36028 5.81033 7.71195 0.016551 0.005117 -0.007715 8.48994 2.18359 7.76436 0.016551 -0.005117 -0.007715 10.38801 2.18359 1.56074 -0.016551 -0.005117 0.007715 19.74383 2.24080 6.14860 -0.007249 -0.004746 -0.001686 18.87479 2.24080 3.07169 0.007249 -0.004746 0.001686 9.00446 5.75312 3.12409 0.007249 0.004746 0.001686 9.87350 5.75312 6.20101 -0.007249 0.004746 -0.001686 3.60029 2.98599 3.15796 -0.014560 -0.000144 -0.001260 15.27766 2.98599 6.16714 0.014560 -0.000144 0.001260 25.14800 5.00793 6.11473 0.014560 0.000144 0.001260 13.47062 5.00793 3.10555 -0.014560 0.000144 -0.001260 12.22539 0.00000 7.92841 -0.005690 0.000000 -0.005839 6.65256 0.00000 1.39669 0.005690 -0.000000 0.005839 1.68758 0.00000 2.13496 -0.005001 0.000000 0.002870 17.19038 0.00000 7.19014 0.005001 -0.000000 -0.002870 0.28012 0.00000 2.81595 -0.002654 0.000000 -0.002141 18.59783 0.00000 6.50915 0.002654 0.000000 0.002141 10.87833 0.00000 7.03658 0.002674 -0.000000 -0.010797 7.99962 0.00000 2.28853 -0.002674 0.000000 0.010797 9.36138 0.00000 7.37780 0.010944 0.000000 0.008901 9.51658 0.00000 1.94730 -0.010944 -0.000000 -0.008901 4.20761 2.45312 6.79646 0.012937 -0.013533 0.005431 14.67034 2.45312 2.52864 -0.012937 -0.013533 -0.005431 24.54067 5.54080 2.47623 -0.012937 0.013533 -0.005431 14.07795 5.54080 6.74405 0.012937 0.013533 0.005431 3.07300 1.94135 5.81551 -0.002197 -0.002601 0.007177 15.80495 1.94135 3.50959 0.002197 -0.002601 -0.007177 25.67529 6.05257 3.45718 0.002197 0.002601 -0.007177 12.94333 6.05257 5.76310 -0.002197 0.002601 0.007177 21.12088 5.74195 1.03488 0.030951 0.007386 -0.000014 17.49775 5.74195 8.18540 -0.030951 0.007386 0.000014 7.62741 2.25197 8.23781 -0.030951 -0.007386 0.000014 11.25054 2.25197 1.08729 0.030951 -0.007386 -0.000014 20.49816 6.25669 2.35756 -0.008893 0.000969 -0.003721 18.12047 6.25669 6.86273 0.008893 0.000969 0.003721 8.25013 1.73723 6.91514 0.008893 -0.000969 0.003721 10.62782 1.73723 2.40996 -0.008893 -0.000969 -0.003721 20.36453 2.28073 5.39662 -0.003041 -0.008598 0.001649 18.25409 2.28073 3.82367 0.003041 -0.008598 -0.001649 8.38376 5.71319 3.87608 0.003041 0.008598 -0.001649 10.49419 5.71319 5.44902 -0.003041 0.008598 0.001649 20.16265 1.69403 6.85107 0.015865 0.006203 -0.031682 18.45597 1.69403 2.36921 -0.015865 0.006203 0.031682 8.58564 6.29989 2.42162 -0.015865 -0.006203 0.031682 10.29231 6.29989 6.90348 0.015865 -0.006203 -0.031682 3.68649 2.00344 3.07212 -0.007648 0.008084 0.007724 15.19146 2.00344 6.25298 0.007648 0.008084 -0.007724 25.06180 5.99048 6.20057 0.007648 -0.008084 -0.007724 13.55683 5.99048 3.01972 -0.007648 -0.008084 0.007724 22.49775 3.19421 2.58007 0.022626 -0.008457 0.014987 16.12087 3.19421 6.64022 -0.022626 -0.008457 -0.014987 6.25054 4.79971 6.69263 -0.022626 0.008457 -0.014987 12.62741 4.79971 2.63247 0.022626 0.008457 0.014987 13.17312 0.00000 7.62994 -0.010136 0.000000 -0.004086 5.70483 0.00000 1.69517 0.010136 0.000000 0.004086 12.20509 0.00000 8.91056 -0.001754 -0.000000 -0.027175 6.67286 0.00000 0.41454 0.001754 0.000000 0.027175 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2006982978 eV energy without entropy= -689.2006982978 energy(sigma->0) = -689.20069830 d Force = 0.9304862E-03[ 0.769E-03, 0.109E-02] d Energy = 0.9323358E-03-0.185E-05 d Force = 0.2261063E+00[ 0.226E+00, 0.227E+00] d Ewald =-0.4881068E-01 0.275E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000932 1 .order -0.000904 -0.001065 -0.000742 (g-gl).g = 0.558E-02 g.g = 0.498E-02 gl.gl = 0.621E-02 g(Force) = 0.476E-02 g(Stress)= 0.216E-03 ortho = 0.508E-04 gamma = 0.89778 trial = 0.21213 opt step = 0.69967 (harmonic = 0.69967) maximal distance =0.00516744 next E = -689.201523 (d E = -0.00176) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2294640E-02 (-0.7095861E-01) number of electron 559.9999905 magnetization augmentation part 35.1097431 magnetization free energy = -0.676475143732E+03 energy without entropy= -0.676475143732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1396438E-02 (-0.1672312E-02) number of electron 559.9999905 magnetization augmentation part 35.1050842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9998 0.9998 free energy = -0.676476540169E+03 energy without entropy= -0.676476540169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.8435013E-04 (-0.3419664E-04) number of electron 559.9999905 magnetization augmentation part 35.1042116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5049 1.0546 1.9551 free energy = -0.676476455819E+03 energy without entropy= -0.676476455819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4716079E-05 (-0.2424414E-04) number of electron 559.9999905 magnetization augmentation part 35.1047460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4452 2.2941 1.0207 1.0207 free energy = -0.676476451103E+03 energy without entropy= -0.676476451103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1118249E-05 (-0.3854954E-05) number of electron 559.9999905 magnetization augmentation part 35.1047460 magnetization free energy = -0.676476449985E+03 energy without entropy= -0.676476449985E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2474 2 -35.2474 3 -34.9105 4 -34.9105 5 -34.8124 6 -34.8124 7 -34.8124 8 -34.8124 9 -38.9008 10 -38.9516 11 -38.8442 12 -38.8442 13 -38.8341 14 -38.8341 15 -38.8341 16 -38.8341 17 -95.0129 18 -95.0129 19 -95.0129 20 -95.0129 21 -94.7039 22 -94.7039 23 -94.7039 24 -94.7039 25 -93.7508 26 -93.7508 27 -93.2009 28 -93.2009 29 -93.0726 30 -93.0726 31 -93.0726 32 -93.0726 33 -74.2813 34 -74.2813 35 -74.2813 36 -74.2813 37 -74.5348 38 -74.5348 39 -74.5348 40 -74.5348 41 -74.4942 42 -74.4942 43 -74.4942 44 -74.4942 45 -74.6918 46 -74.6918 47 -74.6918 48 -74.6918 49 -74.4239 50 -74.4239 51 -74.4239 52 -74.4239 53 -74.3662 54 -74.3662 55 -74.3662 56 -74.3662 57 -74.5946 58 -74.5946 59 -74.5946 60 -74.5946 61 -74.0478 62 -74.0478 63 -74.0478 64 -74.0478 65 -75.0168 66 -75.0168 67 -74.6870 68 -74.6870 69 -74.9330 70 -74.9330 71 -74.9330 72 -74.9330 73 -74.7238 74 -74.7238 75 -74.7238 76 -74.7238 77 -75.2361 78 -75.2360 79 -75.2361 80 -75.2360 81 -74.9384 82 -74.9384 83 -74.9384 84 -74.9384 85 -74.8993 86 -74.8993 87 -38.5070 88 -38.5070 89 -38.9285 90 -38.9285 91 -37.8307 92 -37.8307 93 -38.7689 94 -38.7689 95 -38.0731 96 -38.0731 97 -38.0731 98 -38.0731 99 -38.4016 100 -38.4017 101 -38.4016 102 -38.4017 103 -38.1486 104 -38.1486 105 -38.1486 106 -38.1486 107 -38.3239 108 -38.3239 109 -38.3239 110 -38.3239 111 -38.9303 112 -38.9304 113 -38.9303 114 -38.9304 115 -38.7274 116 -38.7274 117 -38.7274 118 -38.7274 119 -38.4354 120 -38.4353 121 -38.4354 122 -38.4353 123 -38.2404 124 -38.2404 125 -38.2404 126 -38.2404 127 -38.3962 128 -38.3962 129 -38.5289 130 -38.5289 E-fermi : -0.0412 XC(G=0): -8.6708 alpha+bet : -7.9199 Fermi energy: -0.0411769237 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9724 2.00000 2 -27.9724 2.00000 3 -27.6530 2.00000 4 -27.6529 2.00000 5 -27.5502 2.00000 6 -27.5502 2.00000 7 -27.5439 2.00000 8 -27.5438 2.00000 9 -23.4663 2.00000 10 -23.4568 2.00000 11 -23.3993 2.00000 12 -23.3961 2.00000 13 -23.1213 2.00000 14 -23.1156 2.00000 15 -23.0614 2.00000 16 -23.0565 2.00000 17 -19.9883 2.00000 18 -19.9533 2.00000 19 -19.9313 2.00000 20 -19.8919 2.00000 21 -19.7706 2.00000 22 -19.7447 2.00000 23 -19.7306 2.00000 24 -19.7292 2.00000 25 -19.6791 2.00000 26 -19.6536 2.00000 27 -19.6294 2.00000 28 -19.6283 2.00000 29 -19.5581 2.00000 30 -19.5522 2.00000 31 -19.5498 2.00000 32 -19.5422 2.00000 33 -19.5319 2.00000 34 -19.5200 2.00000 35 -19.4951 2.00000 36 -19.4861 2.00000 37 -19.3044 2.00000 38 -19.2706 2.00000 39 -19.2236 2.00000 40 -19.2226 2.00000 41 -19.2179 2.00000 42 -19.2065 2.00000 43 -19.1873 2.00000 44 -19.1856 2.00000 45 -19.1775 2.00000 46 -19.1757 2.00000 47 -19.1151 2.00000 48 -19.1010 2.00000 49 -19.0913 2.00000 50 -19.0498 2.00000 51 -18.9641 2.00000 52 -18.9280 2.00000 53 -18.9264 2.00000 54 -18.9185 2.00000 55 -18.8797 2.00000 56 -18.8670 2.00000 57 -18.8638 2.00000 58 -18.8607 2.00000 59 -18.8388 2.00000 60 -18.8170 2.00000 61 -18.7825 2.00000 62 -18.7556 2.00000 63 -13.4260 2.00000 64 -13.4245 2.00000 65 -12.8500 2.00000 66 -12.8439 2.00000 67 -12.7933 2.00000 68 -12.7899 2.00000 69 -12.7095 2.00000 70 -12.7069 2.00000 71 -11.4858 2.00000 72 -11.4856 2.00000 73 -11.4791 2.00000 74 -11.4768 2.00000 75 -11.4469 2.00000 76 -11.4468 2.00000 77 -11.1896 2.00000 78 -11.1851 2.00000 79 -11.1650 2.00000 80 -11.1599 2.00000 81 -11.1575 2.00000 82 -11.1552 2.00000 83 -11.1322 2.00000 84 -11.1261 2.00000 85 -11.1012 2.00000 86 -11.0968 2.00000 87 -11.0700 2.00000 88 -11.0663 2.00000 89 -11.0479 2.00000 90 -11.0429 2.00000 91 -11.0409 2.00000 92 -11.0405 2.00000 93 -11.0307 2.00000 94 -11.0287 2.00000 95 -9.4775 2.00000 96 -9.3025 2.00000 97 -9.2770 2.00000 98 -9.1010 2.00000 99 -9.0806 2.00000 100 -8.8386 2.00000 101 -8.8309 2.00000 102 -8.6807 2.00000 103 -8.0657 2.00000 104 -7.9048 2.00000 105 -7.8626 2.00000 106 -7.7205 2.00000 107 -7.7068 2.00000 108 -7.6718 2.00000 109 -7.6208 2.00000 110 -7.5895 2.00000 111 -7.5862 2.00000 112 -7.5149 2.00000 113 -7.4828 2.00000 114 -7.4590 2.00000 115 -7.4296 2.00000 116 -7.4259 2.00000 117 -7.4053 2.00000 118 -7.3433 2.00000 119 -7.3253 2.00000 120 -7.2979 2.00000 121 -7.2692 2.00000 122 -7.1961 2.00000 123 -7.1832 2.00000 124 -7.0655 2.00000 125 -7.0247 2.00000 126 -6.9745 2.00000 127 -6.9703 2.00000 128 -6.8608 2.00000 129 -6.7894 2.00000 130 -6.7517 2.00000 131 -6.6524 2.00000 132 -6.6502 2.00000 133 -6.6390 2.00000 134 -6.5946 2.00000 135 -6.5704 2.00000 136 -6.5201 2.00000 137 -6.3814 2.00000 138 -6.3703 2.00000 139 -6.3520 2.00000 140 -6.2429 2.00000 141 -6.2184 2.00000 142 -6.2114 2.00000 143 -6.0960 2.00000 144 -6.0859 2.00000 145 -5.9472 2.00000 146 -5.9470 2.00000 147 -5.7599 2.00000 148 -5.7167 2.00000 149 -5.3410 2.00000 150 -5.3017 2.00000 151 -5.1652 2.00000 152 -5.1399 2.00000 153 -4.9342 2.00000 154 -4.8572 2.00000 155 -4.8549 2.00000 156 -4.8420 2.00000 157 -4.7737 2.00000 158 -4.6705 2.00000 159 -4.5977 2.00000 160 -4.5792 2.00000 161 -4.5662 2.00000 162 -4.4943 2.00000 163 -4.4440 2.00000 164 -4.4106 2.00000 165 -4.3387 2.00000 166 -4.3004 2.00000 167 -4.1438 2.00000 168 -4.1320 2.00000 169 -3.8193 2.00000 170 -3.7573 2.00000 171 -3.7413 2.00000 172 -3.6956 2.00000 173 -3.6469 2.00000 174 -3.6030 2.00000 175 -3.5414 2.00000 176 -3.5026 2.00000 177 -3.4845 2.00000 178 -3.4595 2.00000 179 -3.4212 2.00000 180 -3.3654 2.00000 181 -3.2808 2.00000 182 -3.2629 2.00000 183 -3.2578 2.00000 184 -3.2460 2.00000 185 -3.2116 2.00000 186 -3.1891 2.00000 187 -3.1817 2.00000 188 -3.1450 2.00000 189 -3.1374 2.00000 190 -3.1062 2.00000 191 -3.0680 2.00000 192 -2.9960 2.00000 193 -2.9816 2.00000 194 -2.9737 2.00000 195 -2.9157 2.00000 196 -2.8640 2.00000 197 -2.8392 2.00000 198 -2.8344 2.00000 199 -2.8260 2.00000 200 -2.7599 2.00000 201 -2.7514 2.00000 202 -2.6890 2.00000 203 -2.5902 2.00000 204 -2.5792 2.00000 205 -2.5642 2.00000 206 -2.5378 2.00000 207 -2.5302 2.00000 208 -2.5074 2.00000 209 -2.4137 2.00000 210 -2.3932 2.00000 211 -2.3317 2.00000 212 -2.2847 2.00000 213 -2.2797 2.00000 214 -2.2482 2.00000 215 -2.2249 2.00000 216 -2.2149 2.00000 217 -2.1566 2.00000 218 -2.1307 2.00000 219 -2.0803 2.00000 220 -2.0007 2.00000 221 -1.9792 2.00000 222 -1.9525 2.00000 223 -1.9164 2.00000 224 -1.7727 2.00000 225 -1.7727 2.00000 226 -1.7680 2.00000 227 -1.7380 2.00000 228 -1.6976 2.00000 229 -1.5836 2.00000 230 -1.5726 2.00000 231 -1.5441 2.00000 232 -1.5372 2.00000 233 -1.5004 2.00000 234 -1.4907 2.00000 235 -1.4074 2.00000 236 -1.3838 2.00000 237 -1.3230 2.00000 238 -1.2808 2.00000 239 -1.2596 2.00000 240 -1.2161 2.00000 241 -1.2135 2.00000 242 -1.1878 2.00000 243 -1.1815 2.00000 244 -1.1757 2.00000 245 -1.1425 2.00000 246 -1.0927 2.00000 247 -1.0839 2.00000 248 -1.0580 2.00000 249 -1.0465 2.00000 250 -1.0462 2.00000 251 -1.0407 2.00000 252 -0.9695 2.00000 253 -0.9671 2.00000 254 -0.9626 2.00000 255 -0.9502 2.00000 256 -0.9169 2.00000 257 -0.9063 2.00000 258 -0.8819 2.00000 259 -0.8772 2.00000 260 -0.8718 2.00000 261 -0.8519 2.00000 262 -0.8473 2.00000 263 -0.8359 2.00000 264 -0.8265 2.00000 265 -0.8056 2.00000 266 -0.7965 2.00000 267 -0.7434 2.00000 268 -0.7357 2.00000 269 -0.7133 2.00000 270 -0.7119 2.00000 271 -0.6651 2.00000 272 -0.6482 2.00000 273 -0.6471 2.00000 274 -0.6366 2.00000 275 -0.5752 2.00000 276 -0.5571 2.00000 277 -0.5541 2.00000 278 -0.5477 2.00000 279 -0.3601 2.00000 280 -0.3472 2.00000 281 4.6582 0.00000 282 5.7879 0.00000 283 6.0125 0.00000 284 6.2949 0.00000 285 6.4115 0.00000 286 6.5963 0.00000 287 6.6395 0.00000 288 6.7140 0.00000 289 6.8667 0.00000 290 6.9317 0.00000 291 7.0677 0.00000 292 7.1293 0.00000 293 7.1381 0.00000 294 7.2139 0.00000 295 7.3119 0.00000 296 7.3233 0.00000 297 7.3676 0.00000 298 7.4401 0.00000 299 7.5913 0.00000 300 7.6568 0.00000 301 7.6780 0.00000 302 7.6957 0.00000 303 7.7698 0.00000 304 7.7713 0.00000 305 7.7775 0.00000 306 7.8045 0.00000 307 7.8306 0.00000 308 7.9193 0.00000 309 7.9348 0.00000 310 7.9994 0.00000 311 8.0045 0.00000 312 8.0316 0.00000 313 8.0546 0.00000 314 8.1015 0.00000 315 8.1460 0.00000 316 8.1562 0.00000 317 8.1614 0.00000 318 8.1749 0.00000 319 8.2016 0.00000 320 8.2649 0.00000 321 8.2676 0.00000 322 8.2813 0.00000 323 8.3276 0.00000 324 8.4243 0.00000 325 8.4300 0.00000 326 8.4358 0.00000 327 8.4837 0.00000 328 8.5014 0.00000 329 8.5280 0.00000 330 8.6168 0.00000 331 8.6652 0.00000 332 8.6670 0.00000 333 8.6871 0.00000 334 8.6985 0.00000 335 8.7251 0.00000 336 8.7699 0.00000 337 8.7905 0.00000 338 8.7938 0.00000 339 8.9238 0.00000 340 8.9265 0.00000 341 8.9306 0.00000 342 8.9571 0.00000 343 9.0042 0.00000 344 9.0048 0.00000 345 9.0146 0.00000 346 9.0423 0.00000 347 9.1176 0.00000 348 9.1555 0.00000 349 9.1827 0.00000 350 9.2094 0.00000 351 9.2243 0.00000 352 9.2501 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9724 2.00000 2 -27.9724 2.00000 3 -27.6530 2.00000 4 -27.6530 2.00000 5 -27.5502 2.00000 6 -27.5502 2.00000 7 -27.5438 2.00000 8 -27.5438 2.00000 9 -23.4655 2.00000 10 -23.4577 2.00000 11 -23.4001 2.00000 12 -23.3953 2.00000 13 -23.1218 2.00000 14 -23.1151 2.00000 15 -23.0608 2.00000 16 -23.0571 2.00000 17 -19.9881 2.00000 18 -19.9536 2.00000 19 -19.9308 2.00000 20 -19.8929 2.00000 21 -19.7670 2.00000 22 -19.7437 2.00000 23 -19.7340 2.00000 24 -19.7299 2.00000 25 -19.6793 2.00000 26 -19.6522 2.00000 27 -19.6312 2.00000 28 -19.6299 2.00000 29 -19.5568 2.00000 30 -19.5543 2.00000 31 -19.5469 2.00000 32 -19.5435 2.00000 33 -19.5306 2.00000 34 -19.5213 2.00000 35 -19.4903 2.00000 36 -19.4898 2.00000 37 -19.3016 2.00000 38 -19.2730 2.00000 39 -19.2275 2.00000 40 -19.2219 2.00000 41 -19.2167 2.00000 42 -19.2089 2.00000 43 -19.1905 2.00000 44 -19.1824 2.00000 45 -19.1763 2.00000 46 -19.1751 2.00000 47 -19.1096 2.00000 48 -19.1071 2.00000 49 -19.0828 2.00000 50 -19.0557 2.00000 51 -18.9635 2.00000 52 -18.9280 2.00000 53 -18.9273 2.00000 54 -18.9189 2.00000 55 -18.8804 2.00000 56 -18.8661 2.00000 57 -18.8629 2.00000 58 -18.8607 2.00000 59 -18.8391 2.00000 60 -18.8169 2.00000 61 -18.7825 2.00000 62 -18.7558 2.00000 63 -13.4252 2.00000 64 -13.4252 2.00000 65 -12.8474 2.00000 66 -12.8467 2.00000 67 -12.7919 2.00000 68 -12.7914 2.00000 69 -12.7083 2.00000 70 -12.7078 2.00000 71 -11.4860 2.00000 72 -11.4856 2.00000 73 -11.4784 2.00000 74 -11.4775 2.00000 75 -11.4469 2.00000 76 -11.4467 2.00000 77 -11.1877 2.00000 78 -11.1875 2.00000 79 -11.1647 2.00000 80 -11.1646 2.00000 81 -11.1538 2.00000 82 -11.1536 2.00000 83 -11.1300 2.00000 84 -11.1299 2.00000 85 -11.0986 2.00000 86 -11.0985 2.00000 87 -11.0681 2.00000 88 -11.0681 2.00000 89 -11.0459 2.00000 90 -11.0455 2.00000 91 -11.0408 2.00000 92 -11.0406 2.00000 93 -11.0296 2.00000 94 -11.0296 2.00000 95 -9.4674 2.00000 96 -9.3284 2.00000 97 -9.2621 2.00000 98 -9.1348 2.00000 99 -9.0202 2.00000 100 -8.8921 2.00000 101 -8.7994 2.00000 102 -8.6862 2.00000 103 -8.0531 2.00000 104 -7.9307 2.00000 105 -7.8640 2.00000 106 -7.7191 2.00000 107 -7.6901 2.00000 108 -7.6682 2.00000 109 -7.6157 2.00000 110 -7.6152 2.00000 111 -7.5560 2.00000 112 -7.5429 2.00000 113 -7.4641 2.00000 114 -7.4402 2.00000 115 -7.4282 2.00000 116 -7.4271 2.00000 117 -7.3820 2.00000 118 -7.3750 2.00000 119 -7.3170 2.00000 120 -7.3090 2.00000 121 -7.2543 2.00000 122 -7.2102 2.00000 123 -7.1576 2.00000 124 -7.0849 2.00000 125 -7.0146 2.00000 126 -7.0031 2.00000 127 -6.9733 2.00000 128 -6.9343 2.00000 129 -6.7403 2.00000 130 -6.7223 2.00000 131 -6.6877 2.00000 132 -6.6503 2.00000 133 -6.6098 2.00000 134 -6.5818 2.00000 135 -6.5537 2.00000 136 -6.5190 2.00000 137 -6.4244 2.00000 138 -6.3623 2.00000 139 -6.3452 2.00000 140 -6.2384 2.00000 141 -6.2284 2.00000 142 -6.2112 2.00000 143 -6.0907 2.00000 144 -6.0884 2.00000 145 -5.9550 2.00000 146 -5.9372 2.00000 147 -5.7503 2.00000 148 -5.7265 2.00000 149 -5.3294 2.00000 150 -5.3085 2.00000 151 -5.1882 2.00000 152 -5.1357 2.00000 153 -4.9054 2.00000 154 -4.8892 2.00000 155 -4.8488 2.00000 156 -4.7904 2.00000 157 -4.7616 2.00000 158 -4.7202 2.00000 159 -4.5905 2.00000 160 -4.5767 2.00000 161 -4.5362 2.00000 162 -4.5186 2.00000 163 -4.4341 2.00000 164 -4.4232 2.00000 165 -4.3278 2.00000 166 -4.3275 2.00000 167 -4.1528 2.00000 168 -4.1271 2.00000 169 -3.8291 2.00000 170 -3.7718 2.00000 171 -3.7195 2.00000 172 -3.6935 2.00000 173 -3.6382 2.00000 174 -3.6054 2.00000 175 -3.5646 2.00000 176 -3.5283 2.00000 177 -3.4702 2.00000 178 -3.4575 2.00000 179 -3.4139 2.00000 180 -3.3868 2.00000 181 -3.2708 2.00000 182 -3.2630 2.00000 183 -3.2371 2.00000 184 -3.2352 2.00000 185 -3.1929 2.00000 186 -3.1810 2.00000 187 -3.1748 2.00000 188 -3.1717 2.00000 189 -3.1363 2.00000 190 -3.1064 2.00000 191 -3.0713 2.00000 192 -2.9877 2.00000 193 -2.9813 2.00000 194 -2.9533 2.00000 195 -2.9266 2.00000 196 -2.8967 2.00000 197 -2.8765 2.00000 198 -2.8350 2.00000 199 -2.8031 2.00000 200 -2.7440 2.00000 201 -2.7149 2.00000 202 -2.7047 2.00000 203 -2.5851 2.00000 204 -2.5702 2.00000 205 -2.5562 2.00000 206 -2.5455 2.00000 207 -2.5275 2.00000 208 -2.5118 2.00000 209 -2.4246 2.00000 210 -2.3897 2.00000 211 -2.3148 2.00000 212 -2.3139 2.00000 213 -2.2536 2.00000 214 -2.2495 2.00000 215 -2.2181 2.00000 216 -2.2054 2.00000 217 -2.1641 2.00000 218 -2.1310 2.00000 219 -2.1207 2.00000 220 -1.9933 2.00000 221 -1.9841 2.00000 222 -1.9451 2.00000 223 -1.9055 2.00000 224 -1.7816 2.00000 225 -1.7799 2.00000 226 -1.7671 2.00000 227 -1.7259 2.00000 228 -1.7157 2.00000 229 -1.5782 2.00000 230 -1.5761 2.00000 231 -1.5330 2.00000 232 -1.5284 2.00000 233 -1.5121 2.00000 234 -1.4589 2.00000 235 -1.4054 2.00000 236 -1.3992 2.00000 237 -1.3275 2.00000 238 -1.2762 2.00000 239 -1.2752 2.00000 240 -1.2125 2.00000 241 -1.2102 2.00000 242 -1.1893 2.00000 243 -1.1775 2.00000 244 -1.1619 2.00000 245 -1.1321 2.00000 246 -1.1132 2.00000 247 -1.1031 2.00000 248 -1.0781 2.00000 249 -1.0410 2.00000 250 -1.0180 2.00000 251 -1.0135 2.00000 252 -1.0048 2.00000 253 -0.9866 2.00000 254 -0.9676 2.00000 255 -0.9313 2.00000 256 -0.9288 2.00000 257 -0.9143 2.00000 258 -0.8977 2.00000 259 -0.8808 2.00000 260 -0.8606 2.00000 261 -0.8544 2.00000 262 -0.8310 2.00000 263 -0.8177 2.00000 264 -0.7913 2.00000 265 -0.7903 2.00000 266 -0.7746 2.00000 267 -0.7711 2.00000 268 -0.7537 2.00000 269 -0.7237 2.00000 270 -0.7179 2.00000 271 -0.6882 2.00000 272 -0.6548 2.00000 273 -0.6543 2.00000 274 -0.6258 2.00000 275 -0.5813 2.00000 276 -0.5691 2.00000 277 -0.5605 2.00000 278 -0.5001 2.00000 279 -0.3679 2.00000 280 -0.3581 2.00000 281 5.0143 0.00000 282 5.1768 0.00000 283 6.1054 0.00000 284 6.1986 0.00000 285 6.4290 0.00000 286 6.6190 0.00000 287 6.6471 0.00000 288 6.7678 0.00000 289 6.9172 0.00000 290 7.0223 0.00000 291 7.1137 0.00000 292 7.2033 0.00000 293 7.2753 0.00000 294 7.3009 0.00000 295 7.3100 0.00000 296 7.3626 0.00000 297 7.3890 0.00000 298 7.5076 0.00000 299 7.5595 0.00000 300 7.5597 0.00000 301 7.6313 0.00000 302 7.6388 0.00000 303 7.7171 0.00000 304 7.7598 0.00000 305 7.7869 0.00000 306 7.7933 0.00000 307 7.8751 0.00000 308 7.9120 0.00000 309 7.9146 0.00000 310 7.9450 0.00000 311 7.9640 0.00000 312 8.0055 0.00000 313 8.0514 0.00000 314 8.0556 0.00000 315 8.0737 0.00000 316 8.1037 0.00000 317 8.1486 0.00000 318 8.2042 0.00000 319 8.2122 0.00000 320 8.2449 0.00000 321 8.3174 0.00000 322 8.3283 0.00000 323 8.3593 0.00000 324 8.3996 0.00000 325 8.4335 0.00000 326 8.4689 0.00000 327 8.4939 0.00000 328 8.4975 0.00000 329 8.5324 0.00000 330 8.5401 0.00000 331 8.5648 0.00000 332 8.6443 0.00000 333 8.6512 0.00000 334 8.7032 0.00000 335 8.7224 0.00000 336 8.7907 0.00000 337 8.7928 0.00000 338 8.8477 0.00000 339 8.8566 0.00000 340 8.9308 0.00000 341 8.9464 0.00000 342 8.9860 0.00000 343 8.9885 0.00000 344 9.0235 0.00000 345 9.0242 0.00000 346 9.0417 0.00000 347 9.1351 0.00000 348 9.1785 0.00000 349 9.1841 0.00000 350 9.2034 0.00000 351 9.2127 0.00000 352 9.2374 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9724 2.00000 2 -27.9724 2.00000 3 -27.6530 2.00000 4 -27.6529 2.00000 5 -27.5502 2.00000 6 -27.5502 2.00000 7 -27.5439 2.00000 8 -27.5437 2.00000 9 -23.4647 2.00000 10 -23.4585 2.00000 11 -23.4010 2.00000 12 -23.3944 2.00000 13 -23.1223 2.00000 14 -23.1146 2.00000 15 -23.0603 2.00000 16 -23.0577 2.00000 17 -19.9887 2.00000 18 -19.9530 2.00000 19 -19.9310 2.00000 20 -19.8925 2.00000 21 -19.7632 2.00000 22 -19.7440 2.00000 23 -19.7352 2.00000 24 -19.7329 2.00000 25 -19.6797 2.00000 26 -19.6506 2.00000 27 -19.6330 2.00000 28 -19.6310 2.00000 29 -19.5545 2.00000 30 -19.5540 2.00000 31 -19.5527 2.00000 32 -19.5364 2.00000 33 -19.5311 2.00000 34 -19.5237 2.00000 35 -19.4899 2.00000 36 -19.4899 2.00000 37 -19.2979 2.00000 38 -19.2753 2.00000 39 -19.2327 2.00000 40 -19.2241 2.00000 41 -19.2132 2.00000 42 -19.2105 2.00000 43 -19.1916 2.00000 44 -19.1784 2.00000 45 -19.1779 2.00000 46 -19.1748 2.00000 47 -19.1118 2.00000 48 -19.1000 2.00000 49 -19.0782 2.00000 50 -19.0631 2.00000 51 -18.9640 2.00000 52 -18.9275 2.00000 53 -18.9271 2.00000 54 -18.9196 2.00000 55 -18.8811 2.00000 56 -18.8649 2.00000 57 -18.8622 2.00000 58 -18.8612 2.00000 59 -18.8393 2.00000 60 -18.8168 2.00000 61 -18.7827 2.00000 62 -18.7560 2.00000 63 -13.4260 2.00000 64 -13.4245 2.00000 65 -12.8498 2.00000 66 -12.8444 2.00000 67 -12.7927 2.00000 68 -12.7902 2.00000 69 -12.7098 2.00000 70 -12.7063 2.00000 71 -11.4864 2.00000 72 -11.4854 2.00000 73 -11.4782 2.00000 74 -11.4776 2.00000 75 -11.4470 2.00000 76 -11.4467 2.00000 77 -11.1894 2.00000 78 -11.1853 2.00000 79 -11.1646 2.00000 80 -11.1609 2.00000 81 -11.1582 2.00000 82 -11.1546 2.00000 83 -11.1329 2.00000 84 -11.1256 2.00000 85 -11.1007 2.00000 86 -11.0978 2.00000 87 -11.0703 2.00000 88 -11.0659 2.00000 89 -11.0483 2.00000 90 -11.0423 2.00000 91 -11.0412 2.00000 92 -11.0404 2.00000 93 -11.0307 2.00000 94 -11.0287 2.00000 95 -9.4777 2.00000 96 -9.2959 2.00000 97 -9.2671 2.00000 98 -9.1176 2.00000 99 -9.0532 2.00000 100 -8.8761 2.00000 101 -8.8659 2.00000 102 -8.6304 2.00000 103 -8.0576 2.00000 104 -7.9195 2.00000 105 -7.8697 2.00000 106 -7.7206 2.00000 107 -7.7144 2.00000 108 -7.6647 2.00000 109 -7.6202 2.00000 110 -7.6118 2.00000 111 -7.5873 2.00000 112 -7.4747 2.00000 113 -7.4597 2.00000 114 -7.4533 2.00000 115 -7.4418 2.00000 116 -7.4112 2.00000 117 -7.3955 2.00000 118 -7.3521 2.00000 119 -7.3066 2.00000 120 -7.2974 2.00000 121 -7.2536 2.00000 122 -7.2438 2.00000 123 -7.1964 2.00000 124 -7.0867 2.00000 125 -7.0168 2.00000 126 -6.9738 2.00000 127 -6.9718 2.00000 128 -6.8881 2.00000 129 -6.8160 2.00000 130 -6.7597 2.00000 131 -6.6455 2.00000 132 -6.6339 2.00000 133 -6.6071 2.00000 134 -6.5693 2.00000 135 -6.5418 2.00000 136 -6.5319 2.00000 137 -6.4281 2.00000 138 -6.3617 2.00000 139 -6.3606 2.00000 140 -6.2341 2.00000 141 -6.2260 2.00000 142 -6.2039 2.00000 143 -6.1004 2.00000 144 -6.0821 2.00000 145 -5.9652 2.00000 146 -5.9244 2.00000 147 -5.7411 2.00000 148 -5.7368 2.00000 149 -5.3559 2.00000 150 -5.2602 2.00000 151 -5.2124 2.00000 152 -5.1319 2.00000 153 -4.9298 2.00000 154 -4.8946 2.00000 155 -4.8050 2.00000 156 -4.7908 2.00000 157 -4.7764 2.00000 158 -4.6768 2.00000 159 -4.6445 2.00000 160 -4.5661 2.00000 161 -4.5179 2.00000 162 -4.5066 2.00000 163 -4.5045 2.00000 164 -4.3683 2.00000 165 -4.3428 2.00000 166 -4.3343 2.00000 167 -4.1583 2.00000 168 -4.1219 2.00000 169 -3.8440 2.00000 170 -3.7467 2.00000 171 -3.7419 2.00000 172 -3.6885 2.00000 173 -3.6369 2.00000 174 -3.6276 2.00000 175 -3.5290 2.00000 176 -3.5106 2.00000 177 -3.5018 2.00000 178 -3.4267 2.00000 179 -3.4133 2.00000 180 -3.4094 2.00000 181 -3.2995 2.00000 182 -3.2726 2.00000 183 -3.2360 2.00000 184 -3.2312 2.00000 185 -3.2030 2.00000 186 -3.1780 2.00000 187 -3.1669 2.00000 188 -3.1573 2.00000 189 -3.1119 2.00000 190 -3.1036 2.00000 191 -3.0776 2.00000 192 -3.0117 2.00000 193 -2.9974 2.00000 194 -2.9410 2.00000 195 -2.9145 2.00000 196 -2.8855 2.00000 197 -2.8683 2.00000 198 -2.8210 2.00000 199 -2.7916 2.00000 200 -2.7402 2.00000 201 -2.7335 2.00000 202 -2.6846 2.00000 203 -2.5875 2.00000 204 -2.5813 2.00000 205 -2.5619 2.00000 206 -2.5505 2.00000 207 -2.5374 2.00000 208 -2.4945 2.00000 209 -2.4358 2.00000 210 -2.3888 2.00000 211 -2.3377 2.00000 212 -2.2811 2.00000 213 -2.2601 2.00000 214 -2.2498 2.00000 215 -2.2098 2.00000 216 -2.2040 2.00000 217 -2.1964 2.00000 218 -2.1157 2.00000 219 -2.0704 2.00000 220 -2.0144 2.00000 221 -1.9755 2.00000 222 -1.9543 2.00000 223 -1.9202 2.00000 224 -1.7938 2.00000 225 -1.7670 2.00000 226 -1.7663 2.00000 227 -1.7659 2.00000 228 -1.7013 2.00000 229 -1.5842 2.00000 230 -1.5613 2.00000 231 -1.5355 2.00000 232 -1.5185 2.00000 233 -1.5162 2.00000 234 -1.4538 2.00000 235 -1.4046 2.00000 236 -1.3939 2.00000 237 -1.3360 2.00000 238 -1.2726 2.00000 239 -1.2698 2.00000 240 -1.2466 2.00000 241 -1.2215 2.00000 242 -1.1906 2.00000 243 -1.1716 2.00000 244 -1.1679 2.00000 245 -1.1239 2.00000 246 -1.1121 2.00000 247 -1.0715 2.00000 248 -1.0670 2.00000 249 -1.0600 2.00000 250 -1.0431 2.00000 251 -1.0104 2.00000 252 -0.9969 2.00000 253 -0.9705 2.00000 254 -0.9513 2.00000 255 -0.9501 2.00000 256 -0.9161 2.00000 257 -0.9058 2.00000 258 -0.8863 2.00000 259 -0.8819 2.00000 260 -0.8807 2.00000 261 -0.8666 2.00000 262 -0.8481 2.00000 263 -0.8331 2.00000 264 -0.7995 2.00000 265 -0.7834 2.00000 266 -0.7815 2.00000 267 -0.7681 2.00000 268 -0.7251 2.00000 269 -0.7174 2.00000 270 -0.6970 2.00000 271 -0.6886 2.00000 272 -0.6721 2.00000 273 -0.6584 2.00000 274 -0.6252 2.00000 275 -0.5935 2.00000 276 -0.5691 2.00000 277 -0.5625 2.00000 278 -0.5002 2.00000 279 -0.3642 2.00000 280 -0.3521 2.00000 281 5.1990 0.00000 282 5.4027 0.00000 283 5.4412 0.00000 284 5.9827 0.00000 285 6.5594 0.00000 286 6.6536 0.00000 287 6.8667 0.00000 288 6.9351 0.00000 289 6.9709 0.00000 290 7.0872 0.00000 291 7.1218 0.00000 292 7.1461 0.00000 293 7.2823 0.00000 294 7.3536 0.00000 295 7.3712 0.00000 296 7.3745 0.00000 297 7.3972 0.00000 298 7.4406 0.00000 299 7.4471 0.00000 300 7.5419 0.00000 301 7.5898 0.00000 302 7.7342 0.00000 303 7.7394 0.00000 304 7.7697 0.00000 305 7.7989 0.00000 306 7.8384 0.00000 307 7.8602 0.00000 308 7.8957 0.00000 309 7.9006 0.00000 310 7.9404 0.00000 311 7.9928 0.00000 312 7.9975 0.00000 313 8.0261 0.00000 314 8.0527 0.00000 315 8.0783 0.00000 316 8.0822 0.00000 317 8.1351 0.00000 318 8.1476 0.00000 319 8.1773 0.00000 320 8.2409 0.00000 321 8.2432 0.00000 322 8.2748 0.00000 323 8.3942 0.00000 324 8.3989 0.00000 325 8.4328 0.00000 326 8.4657 0.00000 327 8.4988 0.00000 328 8.5159 0.00000 329 8.5615 0.00000 330 8.5832 0.00000 331 8.6370 0.00000 332 8.6931 0.00000 333 8.6992 0.00000 334 8.7227 0.00000 335 8.7383 0.00000 336 8.7673 0.00000 337 8.7879 0.00000 338 8.7918 0.00000 339 8.8251 0.00000 340 8.8390 0.00000 341 8.9022 0.00000 342 8.9171 0.00000 343 8.9284 0.00000 344 9.0181 0.00000 345 9.0559 0.00000 346 9.0584 0.00000 347 9.0652 0.00000 348 9.1018 0.00000 349 9.1489 0.00000 350 9.1763 0.00000 351 9.2370 0.00000 352 9.2438 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9724 2.00000 2 -27.9724 2.00000 3 -27.6530 2.00000 4 -27.6529 2.00000 5 -27.5502 2.00000 6 -27.5502 2.00000 7 -27.5439 2.00000 8 -27.5438 2.00000 9 -23.4660 2.00000 10 -23.4565 2.00000 11 -23.3991 2.00000 12 -23.3960 2.00000 13 -23.1215 2.00000 14 -23.1160 2.00000 15 -23.0615 2.00000 16 -23.0566 2.00000 17 -19.9968 2.00000 18 -19.9642 2.00000 19 -19.9237 2.00000 20 -19.8810 2.00000 21 -19.7631 2.00000 22 -19.7547 2.00000 23 -19.7281 2.00000 24 -19.7257 2.00000 25 -19.6733 2.00000 26 -19.6583 2.00000 27 -19.6294 2.00000 28 -19.6270 2.00000 29 -19.5685 2.00000 30 -19.5590 2.00000 31 -19.5509 2.00000 32 -19.5490 2.00000 33 -19.5266 2.00000 34 -19.4992 2.00000 35 -19.4941 2.00000 36 -19.4879 2.00000 37 -19.2999 2.00000 38 -19.2694 2.00000 39 -19.2233 2.00000 40 -19.2226 2.00000 41 -19.2170 2.00000 42 -19.2068 2.00000 43 -19.1895 2.00000 44 -19.1888 2.00000 45 -19.1745 2.00000 46 -19.1666 2.00000 47 -19.1107 2.00000 48 -19.1022 2.00000 49 -19.0981 2.00000 50 -19.0545 2.00000 51 -18.9628 2.00000 52 -18.9306 2.00000 53 -18.9275 2.00000 54 -18.9214 2.00000 55 -18.8799 2.00000 56 -18.8666 2.00000 57 -18.8645 2.00000 58 -18.8642 2.00000 59 -18.8382 2.00000 60 -18.8160 2.00000 61 -18.7824 2.00000 62 -18.7558 2.00000 63 -13.4283 2.00000 64 -13.4279 2.00000 65 -12.8519 2.00000 66 -12.8464 2.00000 67 -12.7834 2.00000 68 -12.7821 2.00000 69 -12.7101 2.00000 70 -12.7056 2.00000 71 -11.4868 2.00000 72 -11.4862 2.00000 73 -11.4792 2.00000 74 -11.4772 2.00000 75 -11.4507 2.00000 76 -11.4501 2.00000 77 -11.1895 2.00000 78 -11.1851 2.00000 79 -11.1655 2.00000 80 -11.1603 2.00000 81 -11.1571 2.00000 82 -11.1551 2.00000 83 -11.1339 2.00000 84 -11.1269 2.00000 85 -11.1010 2.00000 86 -11.0967 2.00000 87 -11.0702 2.00000 88 -11.0658 2.00000 89 -11.0469 2.00000 90 -11.0431 2.00000 91 -11.0421 2.00000 92 -11.0410 2.00000 93 -11.0309 2.00000 94 -11.0280 2.00000 95 -9.4354 2.00000 96 -9.2448 2.00000 97 -9.2324 2.00000 98 -9.1137 2.00000 99 -9.0474 2.00000 100 -8.9106 2.00000 101 -8.9033 2.00000 102 -8.7441 2.00000 103 -8.0295 2.00000 104 -7.9597 2.00000 105 -7.9210 2.00000 106 -7.7026 2.00000 107 -7.6979 2.00000 108 -7.6944 2.00000 109 -7.6217 2.00000 110 -7.5910 2.00000 111 -7.5777 2.00000 112 -7.5000 2.00000 113 -7.4817 2.00000 114 -7.4531 2.00000 115 -7.4425 2.00000 116 -7.4230 2.00000 117 -7.3960 2.00000 118 -7.3373 2.00000 119 -7.3073 2.00000 120 -7.3067 2.00000 121 -7.2772 2.00000 122 -7.1831 2.00000 123 -7.1643 2.00000 124 -7.0907 2.00000 125 -7.0486 2.00000 126 -6.9418 2.00000 127 -6.9081 2.00000 128 -6.8970 2.00000 129 -6.7570 2.00000 130 -6.7221 2.00000 131 -6.6944 2.00000 132 -6.6504 2.00000 133 -6.5885 2.00000 134 -6.5814 2.00000 135 -6.5541 2.00000 136 -6.5143 2.00000 137 -6.3977 2.00000 138 -6.3472 2.00000 139 -6.2961 2.00000 140 -6.2800 2.00000 141 -6.2744 2.00000 142 -6.1626 2.00000 143 -6.1423 2.00000 144 -6.1329 2.00000 145 -5.9542 2.00000 146 -5.9361 2.00000 147 -5.7541 2.00000 148 -5.7135 2.00000 149 -5.3487 2.00000 150 -5.2727 2.00000 151 -5.1427 2.00000 152 -5.1215 2.00000 153 -4.9685 2.00000 154 -4.8767 2.00000 155 -4.8184 2.00000 156 -4.8163 2.00000 157 -4.7941 2.00000 158 -4.6586 2.00000 159 -4.6253 2.00000 160 -4.5886 2.00000 161 -4.5589 2.00000 162 -4.5354 2.00000 163 -4.4597 2.00000 164 -4.3634 2.00000 165 -4.3200 2.00000 166 -4.2853 2.00000 167 -4.2292 2.00000 168 -4.2050 2.00000 169 -3.8155 2.00000 170 -3.8004 2.00000 171 -3.7697 2.00000 172 -3.6494 2.00000 173 -3.6070 2.00000 174 -3.5682 2.00000 175 -3.4998 2.00000 176 -3.4686 2.00000 177 -3.4109 2.00000 178 -3.3621 2.00000 179 -3.3601 2.00000 180 -3.3175 2.00000 181 -3.3135 2.00000 182 -3.2632 2.00000 183 -3.2149 2.00000 184 -3.2144 2.00000 185 -3.1914 2.00000 186 -3.1886 2.00000 187 -3.1547 2.00000 188 -3.1503 2.00000 189 -3.1282 2.00000 190 -3.1143 2.00000 191 -3.0791 2.00000 192 -3.0590 2.00000 193 -3.0392 2.00000 194 -2.9770 2.00000 195 -2.9502 2.00000 196 -2.9178 2.00000 197 -2.9009 2.00000 198 -2.8720 2.00000 199 -2.8126 2.00000 200 -2.7831 2.00000 201 -2.7427 2.00000 202 -2.6710 2.00000 203 -2.6374 2.00000 204 -2.6176 2.00000 205 -2.6170 2.00000 206 -2.6071 2.00000 207 -2.5430 2.00000 208 -2.5297 2.00000 209 -2.4082 2.00000 210 -2.3961 2.00000 211 -2.3254 2.00000 212 -2.2988 2.00000 213 -2.2491 2.00000 214 -2.2417 2.00000 215 -2.2053 2.00000 216 -2.1934 2.00000 217 -2.1498 2.00000 218 -2.0190 2.00000 219 -2.0102 2.00000 220 -2.0067 2.00000 221 -1.9724 2.00000 222 -1.9452 2.00000 223 -1.8832 2.00000 224 -1.7940 2.00000 225 -1.7622 2.00000 226 -1.7561 2.00000 227 -1.7437 2.00000 228 -1.7368 2.00000 229 -1.5564 2.00000 230 -1.5519 2.00000 231 -1.5333 2.00000 232 -1.5289 2.00000 233 -1.5148 2.00000 234 -1.4776 2.00000 235 -1.4300 2.00000 236 -1.4070 2.00000 237 -1.3237 2.00000 238 -1.3054 2.00000 239 -1.2702 2.00000 240 -1.2171 2.00000 241 -1.1965 2.00000 242 -1.1786 2.00000 243 -1.1734 2.00000 244 -1.1718 2.00000 245 -1.1448 2.00000 246 -1.1058 2.00000 247 -1.0786 2.00000 248 -1.0537 2.00000 249 -1.0393 2.00000 250 -1.0375 2.00000 251 -1.0036 2.00000 252 -0.9953 2.00000 253 -0.9681 2.00000 254 -0.9544 2.00000 255 -0.9402 2.00000 256 -0.9195 2.00000 257 -0.9115 2.00000 258 -0.9038 2.00000 259 -0.8923 2.00000 260 -0.8873 2.00000 261 -0.8710 2.00000 262 -0.8617 2.00000 263 -0.8464 2.00000 264 -0.8229 2.00000 265 -0.8038 2.00000 266 -0.7946 2.00000 267 -0.7509 2.00000 268 -0.7505 2.00000 269 -0.7325 2.00000 270 -0.7214 2.00000 271 -0.7135 2.00000 272 -0.6595 2.00000 273 -0.6569 2.00000 274 -0.6440 2.00000 275 -0.5811 2.00000 276 -0.5784 2.00000 277 -0.5534 2.00000 278 -0.5479 2.00000 279 -0.3637 2.00000 280 -0.3388 2.00000 281 5.2366 0.00000 282 5.4579 0.00000 283 6.2235 0.00000 284 6.2314 0.00000 285 6.3511 0.00000 286 6.4488 0.00000 287 6.5867 0.00000 288 6.7867 0.00000 289 6.7990 0.00000 290 6.8719 0.00000 291 7.0276 0.00000 292 7.0626 0.00000 293 7.1164 0.00000 294 7.1525 0.00000 295 7.2775 0.00000 296 7.3307 0.00000 297 7.3348 0.00000 298 7.3370 0.00000 299 7.3644 0.00000 300 7.6064 0.00000 301 7.6092 0.00000 302 7.6314 0.00000 303 7.7217 0.00000 304 7.7717 0.00000 305 7.7768 0.00000 306 7.8262 0.00000 307 7.8704 0.00000 308 7.9318 0.00000 309 7.9538 0.00000 310 8.0360 0.00000 311 8.0377 0.00000 312 8.0568 0.00000 313 8.0636 0.00000 314 8.0798 0.00000 315 8.1228 0.00000 316 8.1915 0.00000 317 8.2188 0.00000 318 8.2399 0.00000 319 8.2482 0.00000 320 8.2893 0.00000 321 8.3296 0.00000 322 8.4047 0.00000 323 8.4049 0.00000 324 8.4289 0.00000 325 8.4802 0.00000 326 8.5060 0.00000 327 8.5392 0.00000 328 8.5682 0.00000 329 8.5713 0.00000 330 8.5832 0.00000 331 8.5917 0.00000 332 8.7486 0.00000 333 8.7619 0.00000 334 8.7623 0.00000 335 8.7893 0.00000 336 8.7992 0.00000 337 8.8278 0.00000 338 8.8755 0.00000 339 8.8943 0.00000 340 8.8984 0.00000 341 8.9054 0.00000 342 8.9362 0.00000 343 8.9696 0.00000 344 8.9814 0.00000 345 9.0710 0.00000 346 9.0742 0.00000 347 9.1038 0.00000 348 9.1105 0.00000 349 9.1176 0.00000 350 9.1241 0.00000 351 9.2221 0.00000 352 9.2796 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9724 2.00000 2 -27.9724 2.00000 3 -27.6530 2.00000 4 -27.6530 2.00000 5 -27.5502 2.00000 6 -27.5502 2.00000 7 -27.5438 2.00000 8 -27.5438 2.00000 9 -23.4652 2.00000 10 -23.4574 2.00000 11 -23.4000 2.00000 12 -23.3951 2.00000 13 -23.1221 2.00000 14 -23.1155 2.00000 15 -23.0610 2.00000 16 -23.0572 2.00000 17 -19.9966 2.00000 18 -19.9646 2.00000 19 -19.9237 2.00000 20 -19.8816 2.00000 21 -19.7596 2.00000 22 -19.7534 2.00000 23 -19.7310 2.00000 24 -19.7283 2.00000 25 -19.6718 2.00000 26 -19.6588 2.00000 27 -19.6306 2.00000 28 -19.6287 2.00000 29 -19.5659 2.00000 30 -19.5597 2.00000 31 -19.5508 2.00000 32 -19.5504 2.00000 33 -19.5250 2.00000 34 -19.5040 2.00000 35 -19.4912 2.00000 36 -19.4870 2.00000 37 -19.2965 2.00000 38 -19.2725 2.00000 39 -19.2274 2.00000 40 -19.2204 2.00000 41 -19.2164 2.00000 42 -19.2086 2.00000 43 -19.1918 2.00000 44 -19.1862 2.00000 45 -19.1746 2.00000 46 -19.1674 2.00000 47 -19.1074 2.00000 48 -19.1062 2.00000 49 -19.0887 2.00000 50 -19.0604 2.00000 51 -18.9640 2.00000 52 -18.9307 2.00000 53 -18.9267 2.00000 54 -18.9217 2.00000 55 -18.8806 2.00000 56 -18.8660 2.00000 57 -18.8652 2.00000 58 -18.8628 2.00000 59 -18.8384 2.00000 60 -18.8161 2.00000 61 -18.7824 2.00000 62 -18.7560 2.00000 63 -13.4283 2.00000 64 -13.4279 2.00000 65 -12.8494 2.00000 66 -12.8490 2.00000 67 -12.7830 2.00000 68 -12.7824 2.00000 69 -12.7077 2.00000 70 -12.7076 2.00000 71 -11.4868 2.00000 72 -11.4865 2.00000 73 -11.4786 2.00000 74 -11.4778 2.00000 75 -11.4506 2.00000 76 -11.4503 2.00000 77 -11.1876 2.00000 78 -11.1875 2.00000 79 -11.1649 2.00000 80 -11.1645 2.00000 81 -11.1539 2.00000 82 -11.1536 2.00000 83 -11.1313 2.00000 84 -11.1312 2.00000 85 -11.0985 2.00000 86 -11.0985 2.00000 87 -11.0680 2.00000 88 -11.0679 2.00000 89 -11.0453 2.00000 90 -11.0450 2.00000 91 -11.0417 2.00000 92 -11.0416 2.00000 93 -11.0294 2.00000 94 -11.0293 2.00000 95 -9.4361 2.00000 96 -9.2438 2.00000 97 -9.2298 2.00000 98 -9.1067 2.00000 99 -9.0503 2.00000 100 -8.9208 2.00000 101 -8.9044 2.00000 102 -8.7397 2.00000 103 -8.0283 2.00000 104 -7.9622 2.00000 105 -7.9190 2.00000 106 -7.7130 2.00000 107 -7.7075 2.00000 108 -7.6687 2.00000 109 -7.6249 2.00000 110 -7.5779 2.00000 111 -7.5685 2.00000 112 -7.5630 2.00000 113 -7.4941 2.00000 114 -7.4416 2.00000 115 -7.4201 2.00000 116 -7.3948 2.00000 117 -7.3778 2.00000 118 -7.3636 2.00000 119 -7.2995 2.00000 120 -7.2931 2.00000 121 -7.2784 2.00000 122 -7.1884 2.00000 123 -7.1770 2.00000 124 -7.0894 2.00000 125 -7.0634 2.00000 126 -6.9344 2.00000 127 -6.8991 2.00000 128 -6.8934 2.00000 129 -6.7599 2.00000 130 -6.7381 2.00000 131 -6.6980 2.00000 132 -6.6773 2.00000 133 -6.5773 2.00000 134 -6.5558 2.00000 135 -6.5464 2.00000 136 -6.5451 2.00000 137 -6.3800 2.00000 138 -6.3103 2.00000 139 -6.3058 2.00000 140 -6.3021 2.00000 141 -6.2695 2.00000 142 -6.1548 2.00000 143 -6.1493 2.00000 144 -6.1425 2.00000 145 -5.9497 2.00000 146 -5.9388 2.00000 147 -5.7425 2.00000 148 -5.7261 2.00000 149 -5.3234 2.00000 150 -5.2829 2.00000 151 -5.1501 2.00000 152 -5.1404 2.00000 153 -4.9241 2.00000 154 -4.9208 2.00000 155 -4.8305 2.00000 156 -4.7956 2.00000 157 -4.7478 2.00000 158 -4.7217 2.00000 159 -4.5920 2.00000 160 -4.5735 2.00000 161 -4.5710 2.00000 162 -4.5451 2.00000 163 -4.4252 2.00000 164 -4.4151 2.00000 165 -4.3187 2.00000 166 -4.2920 2.00000 167 -4.2340 2.00000 168 -4.1999 2.00000 169 -3.8216 2.00000 170 -3.8039 2.00000 171 -3.7609 2.00000 172 -3.6336 2.00000 173 -3.5964 2.00000 174 -3.5911 2.00000 175 -3.5114 2.00000 176 -3.4537 2.00000 177 -3.3920 2.00000 178 -3.3539 2.00000 179 -3.3533 2.00000 180 -3.3464 2.00000 181 -3.3274 2.00000 182 -3.2498 2.00000 183 -3.2309 2.00000 184 -3.2182 2.00000 185 -3.1985 2.00000 186 -3.1802 2.00000 187 -3.1676 2.00000 188 -3.1324 2.00000 189 -3.1192 2.00000 190 -3.1044 2.00000 191 -3.0776 2.00000 192 -3.0552 2.00000 193 -3.0460 2.00000 194 -2.9524 2.00000 195 -2.9478 2.00000 196 -2.9257 2.00000 197 -2.8836 2.00000 198 -2.8620 2.00000 199 -2.7920 2.00000 200 -2.7865 2.00000 201 -2.7453 2.00000 202 -2.7355 2.00000 203 -2.6405 2.00000 204 -2.6369 2.00000 205 -2.6097 2.00000 206 -2.5855 2.00000 207 -2.5459 2.00000 208 -2.5381 2.00000 209 -2.4020 2.00000 210 -2.3705 2.00000 211 -2.3186 2.00000 212 -2.2970 2.00000 213 -2.2601 2.00000 214 -2.2518 2.00000 215 -2.1933 2.00000 216 -2.1826 2.00000 217 -2.1679 2.00000 218 -2.0390 2.00000 219 -2.0341 2.00000 220 -1.9725 2.00000 221 -1.9699 2.00000 222 -1.9466 2.00000 223 -1.8908 2.00000 224 -1.7904 2.00000 225 -1.7725 2.00000 226 -1.7624 2.00000 227 -1.7505 2.00000 228 -1.7407 2.00000 229 -1.5602 2.00000 230 -1.5442 2.00000 231 -1.5368 2.00000 232 -1.5271 2.00000 233 -1.4893 2.00000 234 -1.4746 2.00000 235 -1.4349 2.00000 236 -1.3980 2.00000 237 -1.3286 2.00000 238 -1.3172 2.00000 239 -1.2680 2.00000 240 -1.2142 2.00000 241 -1.1911 2.00000 242 -1.1870 2.00000 243 -1.1733 2.00000 244 -1.1727 2.00000 245 -1.1255 2.00000 246 -1.1223 2.00000 247 -1.0855 2.00000 248 -1.0455 2.00000 249 -1.0445 2.00000 250 -1.0222 2.00000 251 -1.0024 2.00000 252 -0.9992 2.00000 253 -0.9864 2.00000 254 -0.9787 2.00000 255 -0.9523 2.00000 256 -0.9273 2.00000 257 -0.9001 2.00000 258 -0.8916 2.00000 259 -0.8896 2.00000 260 -0.8739 2.00000 261 -0.8616 2.00000 262 -0.8365 2.00000 263 -0.8169 2.00000 264 -0.8167 2.00000 265 -0.8006 2.00000 266 -0.7878 2.00000 267 -0.7854 2.00000 268 -0.7714 2.00000 269 -0.7230 2.00000 270 -0.7205 2.00000 271 -0.7049 2.00000 272 -0.6844 2.00000 273 -0.6537 2.00000 274 -0.6473 2.00000 275 -0.6116 2.00000 276 -0.5797 2.00000 277 -0.5686 2.00000 278 -0.4954 2.00000 279 -0.3635 2.00000 280 -0.3559 2.00000 281 5.4078 0.00000 282 5.6899 0.00000 283 5.8018 0.00000 284 5.8772 0.00000 285 6.4056 0.00000 286 6.4790 0.00000 287 6.6257 0.00000 288 6.7589 0.00000 289 6.7609 0.00000 290 6.9069 0.00000 291 7.0882 0.00000 292 7.0903 0.00000 293 7.1855 0.00000 294 7.2743 0.00000 295 7.3127 0.00000 296 7.3607 0.00000 297 7.3693 0.00000 298 7.4570 0.00000 299 7.5144 0.00000 300 7.5215 0.00000 301 7.5904 0.00000 302 7.6317 0.00000 303 7.6556 0.00000 304 7.7863 0.00000 305 7.8209 0.00000 306 7.8346 0.00000 307 7.8890 0.00000 308 7.9143 0.00000 309 7.9200 0.00000 310 7.9583 0.00000 311 8.0279 0.00000 312 8.0410 0.00000 313 8.0638 0.00000 314 8.1036 0.00000 315 8.1284 0.00000 316 8.1712 0.00000 317 8.2020 0.00000 318 8.2110 0.00000 319 8.2477 0.00000 320 8.2598 0.00000 321 8.3693 0.00000 322 8.3800 0.00000 323 8.4062 0.00000 324 8.4300 0.00000 325 8.4728 0.00000 326 8.4797 0.00000 327 8.5064 0.00000 328 8.5229 0.00000 329 8.5482 0.00000 330 8.5728 0.00000 331 8.6357 0.00000 332 8.6384 0.00000 333 8.6659 0.00000 334 8.7125 0.00000 335 8.7684 0.00000 336 8.7933 0.00000 337 8.8035 0.00000 338 8.8146 0.00000 339 8.8559 0.00000 340 8.9153 0.00000 341 8.9284 0.00000 342 8.9920 0.00000 343 9.0417 0.00000 344 9.0494 0.00000 345 9.1020 0.00000 346 9.1073 0.00000 347 9.1506 0.00000 348 9.1531 0.00000 349 9.1717 0.00000 350 9.1817 0.00000 351 9.1920 0.00000 352 9.2732 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9724 2.00000 2 -27.9724 2.00000 3 -27.6530 2.00000 4 -27.6529 2.00000 5 -27.5502 2.00000 6 -27.5502 2.00000 7 -27.5439 2.00000 8 -27.5438 2.00000 9 -23.4644 2.00000 10 -23.4582 2.00000 11 -23.4009 2.00000 12 -23.3943 2.00000 13 -23.1227 2.00000 14 -23.1149 2.00000 15 -23.0604 2.00000 16 -23.0578 2.00000 17 -19.9972 2.00000 18 -19.9639 2.00000 19 -19.9241 2.00000 20 -19.8808 2.00000 21 -19.7555 2.00000 22 -19.7544 2.00000 23 -19.7347 2.00000 24 -19.7301 2.00000 25 -19.6681 2.00000 26 -19.6591 2.00000 27 -19.6308 2.00000 28 -19.6304 2.00000 29 -19.5668 2.00000 30 -19.5587 2.00000 31 -19.5545 2.00000 32 -19.5464 2.00000 33 -19.5241 2.00000 34 -19.5078 2.00000 35 -19.4912 2.00000 36 -19.4845 2.00000 37 -19.2925 2.00000 38 -19.2747 2.00000 39 -19.2328 2.00000 40 -19.2216 2.00000 41 -19.2131 2.00000 42 -19.2098 2.00000 43 -19.1932 2.00000 44 -19.1832 2.00000 45 -19.1751 2.00000 46 -19.1689 2.00000 47 -19.1111 2.00000 48 -19.0958 2.00000 49 -19.0861 2.00000 50 -19.0661 2.00000 51 -18.9636 2.00000 52 -18.9307 2.00000 53 -18.9277 2.00000 54 -18.9223 2.00000 55 -18.8814 2.00000 56 -18.8659 2.00000 57 -18.8647 2.00000 58 -18.8620 2.00000 59 -18.8385 2.00000 60 -18.8162 2.00000 61 -18.7825 2.00000 62 -18.7562 2.00000 63 -13.4287 2.00000 64 -13.4275 2.00000 65 -12.8516 2.00000 66 -12.8468 2.00000 67 -12.7840 2.00000 68 -12.7812 2.00000 69 -12.7100 2.00000 70 -12.7054 2.00000 71 -11.4868 2.00000 72 -11.4866 2.00000 73 -11.4800 2.00000 74 -11.4764 2.00000 75 -11.4505 2.00000 76 -11.4503 2.00000 77 -11.1894 2.00000 78 -11.1853 2.00000 79 -11.1651 2.00000 80 -11.1611 2.00000 81 -11.1578 2.00000 82 -11.1546 2.00000 83 -11.1348 2.00000 84 -11.1262 2.00000 85 -11.1006 2.00000 86 -11.0977 2.00000 87 -11.0706 2.00000 88 -11.0653 2.00000 89 -11.0472 2.00000 90 -11.0427 2.00000 91 -11.0427 2.00000 92 -11.0407 2.00000 93 -11.0309 2.00000 94 -11.0279 2.00000 95 -9.4367 2.00000 96 -9.2412 2.00000 97 -9.2271 2.00000 98 -9.0979 2.00000 99 -9.0579 2.00000 100 -8.9224 2.00000 101 -8.9131 2.00000 102 -8.7347 2.00000 103 -8.0305 2.00000 104 -7.9600 2.00000 105 -7.9177 2.00000 106 -7.7233 2.00000 107 -7.6905 2.00000 108 -7.6870 2.00000 109 -7.6214 2.00000 110 -7.6079 2.00000 111 -7.5698 2.00000 112 -7.4977 2.00000 113 -7.4967 2.00000 114 -7.4442 2.00000 115 -7.4412 2.00000 116 -7.4072 2.00000 117 -7.3893 2.00000 118 -7.3167 2.00000 119 -7.2960 2.00000 120 -7.2908 2.00000 121 -7.2904 2.00000 122 -7.2041 2.00000 123 -7.1799 2.00000 124 -7.1074 2.00000 125 -7.0458 2.00000 126 -6.9249 2.00000 127 -6.8925 2.00000 128 -6.8821 2.00000 129 -6.7785 2.00000 130 -6.7649 2.00000 131 -6.6862 2.00000 132 -6.6372 2.00000 133 -6.6198 2.00000 134 -6.6194 2.00000 135 -6.5253 2.00000 136 -6.5046 2.00000 137 -6.3601 2.00000 138 -6.3112 2.00000 139 -6.3086 2.00000 140 -6.3010 2.00000 141 -6.2684 2.00000 142 -6.1806 2.00000 143 -6.1415 2.00000 144 -6.1309 2.00000 145 -5.9649 2.00000 146 -5.9196 2.00000 147 -5.7409 2.00000 148 -5.7343 2.00000 149 -5.3349 2.00000 150 -5.2259 2.00000 151 -5.1902 2.00000 152 -5.1367 2.00000 153 -4.9445 2.00000 154 -4.9133 2.00000 155 -4.8315 2.00000 156 -4.8000 2.00000 157 -4.7808 2.00000 158 -4.6562 2.00000 159 -4.6074 2.00000 160 -4.5678 2.00000 161 -4.5601 2.00000 162 -4.5523 2.00000 163 -4.4656 2.00000 164 -4.4025 2.00000 165 -4.3131 2.00000 166 -4.3001 2.00000 167 -4.2291 2.00000 168 -4.2061 2.00000 169 -3.8147 2.00000 170 -3.8034 2.00000 171 -3.7745 2.00000 172 -3.6301 2.00000 173 -3.6172 2.00000 174 -3.5654 2.00000 175 -3.4877 2.00000 176 -3.4430 2.00000 177 -3.3873 2.00000 178 -3.3792 2.00000 179 -3.3478 2.00000 180 -3.3416 2.00000 181 -3.3224 2.00000 182 -3.2761 2.00000 183 -3.2348 2.00000 184 -3.2150 2.00000 185 -3.1772 2.00000 186 -3.1711 2.00000 187 -3.1660 2.00000 188 -3.1292 2.00000 189 -3.1136 2.00000 190 -3.1012 2.00000 191 -3.0891 2.00000 192 -3.0479 2.00000 193 -3.0442 2.00000 194 -2.9824 2.00000 195 -2.9578 2.00000 196 -2.9463 2.00000 197 -2.8819 2.00000 198 -2.8332 2.00000 199 -2.8048 2.00000 200 -2.7751 2.00000 201 -2.7358 2.00000 202 -2.7226 2.00000 203 -2.6409 2.00000 204 -2.6353 2.00000 205 -2.6206 2.00000 206 -2.5731 2.00000 207 -2.5420 2.00000 208 -2.5303 2.00000 209 -2.4389 2.00000 210 -2.3576 2.00000 211 -2.3078 2.00000 212 -2.2973 2.00000 213 -2.2703 2.00000 214 -2.2486 2.00000 215 -2.2000 2.00000 216 -2.1724 2.00000 217 -2.1667 2.00000 218 -2.0452 2.00000 219 -2.0033 2.00000 220 -2.0000 2.00000 221 -1.9703 2.00000 222 -1.9603 2.00000 223 -1.8944 2.00000 224 -1.7877 2.00000 225 -1.7849 2.00000 226 -1.7666 2.00000 227 -1.7579 2.00000 228 -1.7387 2.00000 229 -1.5561 2.00000 230 -1.5429 2.00000 231 -1.5344 2.00000 232 -1.5255 2.00000 233 -1.4754 2.00000 234 -1.4739 2.00000 235 -1.4259 2.00000 236 -1.3957 2.00000 237 -1.3304 2.00000 238 -1.3064 2.00000 239 -1.2579 2.00000 240 -1.2478 2.00000 241 -1.2149 2.00000 242 -1.2083 2.00000 243 -1.1724 2.00000 244 -1.1656 2.00000 245 -1.1421 2.00000 246 -1.1280 2.00000 247 -1.0698 2.00000 248 -1.0599 2.00000 249 -1.0387 2.00000 250 -1.0097 2.00000 251 -1.0017 2.00000 252 -1.0002 2.00000 253 -0.9507 2.00000 254 -0.9465 2.00000 255 -0.9254 2.00000 256 -0.9173 2.00000 257 -0.9172 2.00000 258 -0.9128 2.00000 259 -0.8879 2.00000 260 -0.8600 2.00000 261 -0.8589 2.00000 262 -0.8559 2.00000 263 -0.8549 2.00000 264 -0.8255 2.00000 265 -0.8096 2.00000 266 -0.7890 2.00000 267 -0.7575 2.00000 268 -0.7511 2.00000 269 -0.7292 2.00000 270 -0.7185 2.00000 271 -0.7062 2.00000 272 -0.6683 2.00000 273 -0.6555 2.00000 274 -0.6522 2.00000 275 -0.6319 2.00000 276 -0.6020 2.00000 277 -0.5599 2.00000 278 -0.4951 2.00000 279 -0.3568 2.00000 280 -0.3527 2.00000 281 5.4960 0.00000 282 5.7122 0.00000 283 5.9530 0.00000 284 5.9991 0.00000 285 6.0536 0.00000 286 6.2160 0.00000 287 6.3709 0.00000 288 6.7042 0.00000 289 6.9957 0.00000 290 7.0141 0.00000 291 7.1689 0.00000 292 7.2188 0.00000 293 7.2457 0.00000 294 7.3029 0.00000 295 7.3318 0.00000 296 7.3752 0.00000 297 7.4034 0.00000 298 7.4072 0.00000 299 7.4535 0.00000 300 7.5770 0.00000 301 7.6148 0.00000 302 7.6588 0.00000 303 7.7672 0.00000 304 7.7686 0.00000 305 7.7843 0.00000 306 7.8457 0.00000 307 7.8785 0.00000 308 7.8837 0.00000 309 7.9155 0.00000 310 7.9928 0.00000 311 8.0046 0.00000 312 8.0569 0.00000 313 8.0762 0.00000 314 8.1202 0.00000 315 8.1347 0.00000 316 8.1467 0.00000 317 8.1584 0.00000 318 8.2280 0.00000 319 8.2410 0.00000 320 8.2763 0.00000 321 8.3007 0.00000 322 8.3375 0.00000 323 8.3802 0.00000 324 8.3924 0.00000 325 8.4126 0.00000 326 8.4327 0.00000 327 8.4721 0.00000 328 8.5478 0.00000 329 8.5702 0.00000 330 8.5971 0.00000 331 8.6130 0.00000 332 8.6538 0.00000 333 8.7097 0.00000 334 8.7676 0.00000 335 8.7806 0.00000 336 8.7890 0.00000 337 8.7985 0.00000 338 8.8509 0.00000 339 8.8741 0.00000 340 8.8933 0.00000 341 8.9063 0.00000 342 8.9204 0.00000 343 8.9230 0.00000 344 9.0481 0.00000 345 9.0628 0.00000 346 9.1062 0.00000 347 9.1701 0.00000 348 9.2137 0.00000 349 9.2328 0.00000 350 9.2502 0.00000 351 9.2519 0.00000 352 9.2683 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.725 0.155 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.155 -2.163 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.722 0.000 -0.000 -16.476 0.000 -0.000 -0.001 -0.001 0.000 -16.725 0.001 0.000 -16.479 0.001 -0.001 -0.001 -0.000 0.001 -16.724 -0.000 0.001 -16.478 0.000 0.000 -16.476 0.000 -0.000 -16.227 0.000 -0.000 -0.001 -0.001 0.000 -16.479 0.001 0.000 -16.230 0.001 -0.001 -0.001 -0.000 0.001 -16.478 -0.000 0.001 -16.229 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.001 -0.006 0.225 0.000 0.086 0.013 0.000 -0.074 0.000 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.415 0.000 0.000 -1.385 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.018 0.086 0.000 3.228 0.002 0.000 -1.237 0.008 0.000 0.000 0.033 -0.013 -0.005 -0.025 0.013 0.000 0.002 3.338 0.000 0.008 -1.329 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.385 0.000 0.000 1.367 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.074 0.000 -1.237 0.008 0.000 1.254 -0.017 0.000 0.000 -0.027 0.014 0.004 0.026 0.000 0.000 0.008 -1.329 0.000 -0.017 1.329 0.000 0.000 0.013 0.008 0.013 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.033 -0.018 0.000 -0.027 0.013 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.001 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2997323 Edisp (eV): -12.72538 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.77955 1160.77955 1160.77955 Ewald -5431.98661 -8344.53717 -7282.96323 0.00000 -0.00000 402.83369 Hartree 5823.54016 3863.11265 4337.71110 -0.00001 -0.00001 269.56193 E(xc) -2509.65872 -2514.17736 -2510.79273 0.00015 0.00003 1.26149 Local -8682.04369 -4018.47274 -5348.19651 0.00179 0.00002 -649.38705 n-local -688.13585 -696.94839 -688.38327 -0.01453 -0.00004 -1.94818 augment 157.24026 170.44456 156.02544 -0.00150 -0.00015 -0.62528 Kinetic 10183.67780 10394.52297 10188.68866 0.06271 0.00125 -22.17614 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.84149 -14.94320 -13.60613 -0.00000 0.00000 0.35255 ------------------------------------------------------------------------------------- Total -0.42858 -0.21914 -0.73711 0.00000 0.00000 -0.12700 in kB -0.46160 -0.23602 -0.79390 0.00000 0.00000 -0.13678 external pressure = -0.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.56 direct lattice vectors reciprocal lattice vectors 19.743826233 0.000000000 -0.104700651 0.050673331 -0.062548743 0.004636471 9.871913116 7.993765778 -0.052350326 0.000000000 0.125097486 0.000000000 -0.862802851 0.000000000 9.429820651 0.000562633 0.000000000 0.106098035 length of vectors 19.744103842 12.702665092 9.469210435 0.080632677 0.125097486 0.106099527 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.840E-05 0.484E+02 0.127E+03 0.324E-11 -.489E+02 0.581E+00 0.271E-19 0.504E+00 0.139E-03 -.141E-06 -.890E-03 0.127E+03 -.840E-05 -.484E+02 -.127E+03 -.229E-11 0.489E+02 -.581E+00 -.271E-19 -.504E+00 -.139E-03 0.141E-06 0.890E-03 -.133E+03 0.311E-05 0.599E+02 0.132E+03 0.742E-11 -.601E+02 0.614E+00 -.847E-21 0.143E+00 0.277E-02 -.208E-06 0.351E-02 0.133E+03 -.311E-05 -.599E+02 -.132E+03 -.675E-11 0.601E+02 -.614E+00 0.847E-21 -.143E+00 -.277E-02 0.208E-06 -.351E-02 -.347E+02 -.777E+02 -.642E+02 0.341E+02 0.771E+02 0.647E+02 0.493E+00 0.571E+00 -.446E+00 0.342E-02 0.524E-03 -.171E-02 0.347E+02 -.777E+02 0.642E+02 -.341E+02 0.771E+02 -.647E+02 -.493E+00 0.571E+00 0.446E+00 -.342E-02 0.523E-03 0.171E-02 0.347E+02 0.777E+02 0.642E+02 -.341E+02 -.771E+02 -.647E+02 -.493E+00 -.571E+00 0.446E+00 -.342E-02 -.524E-03 0.171E-02 -.347E+02 0.777E+02 -.642E+02 0.341E+02 -.771E+02 0.647E+02 0.493E+00 -.571E+00 -.446E+00 0.342E-02 -.523E-03 -.171E-02 -.741E-12 0.408E-13 -.218E-11 0.314E-13 -.137E-13 -.240E-13 0.000E+00 0.000E+00 0.000E+00 -.649E-13 -.900E-13 -.748E-12 0.605E-13 0.160E-13 -.776E-14 0.716E-13 0.170E-13 -.123E-13 -.252E-28 0.000E+00 -.202E-27 0.247E-12 -.671E-13 0.945E-13 -.368E-13 -.619E-14 -.208E-13 -.183E-12 0.106E-12 -.315E-12 0.177E-27 0.000E+00 0.000E+00 0.229E-12 0.576E-12 -.162E-11 -.476E-12 -.414E-12 0.186E-11 -.229E-12 -.289E-13 0.212E-12 -.353E-27 0.000E+00 0.202E-27 0.211E-12 -.477E-13 0.747E-12 -.146E+01 0.119E+01 0.243E+01 0.141E+01 -.106E+01 -.282E+01 0.451E-01 -.865E-01 0.364E+00 -.542E-04 0.669E-05 0.729E-03 0.146E+01 0.119E+01 -.243E+01 -.141E+01 -.106E+01 0.282E+01 -.451E-01 -.865E-01 -.364E+00 0.542E-04 0.666E-05 -.729E-03 0.146E+01 -.119E+01 -.243E+01 -.141E+01 0.106E+01 0.282E+01 -.451E-01 0.865E-01 -.364E+00 0.542E-04 -.669E-05 -.729E-03 -.146E+01 -.119E+01 0.243E+01 0.141E+01 0.106E+01 -.282E+01 0.451E-01 0.865E-01 0.364E+00 -.542E-04 -.666E-05 0.729E-03 -.532E+02 -.781E+00 -.314E+01 0.523E+02 -.950E+00 0.390E+01 0.976E+00 0.174E+01 -.803E+00 0.184E-02 -.401E-03 0.108E-02 0.532E+02 -.781E+00 0.314E+01 -.523E+02 -.950E+00 -.390E+01 -.976E+00 0.174E+01 0.803E+00 -.184E-02 -.401E-03 -.108E-02 0.532E+02 0.781E+00 0.314E+01 -.523E+02 0.950E+00 -.390E+01 -.976E+00 -.174E+01 0.803E+00 -.184E-02 0.401E-03 -.108E-02 -.532E+02 0.781E+00 -.314E+01 0.523E+02 0.950E+00 0.390E+01 0.976E+00 -.174E+01 -.803E+00 0.184E-02 0.401E-03 0.108E-02 0.487E+02 0.175E+01 0.107E+02 -.512E+02 -.506E+00 -.106E+02 0.247E+01 -.123E+01 -.122E+00 -.346E-02 0.214E-03 -.105E-02 -.487E+02 0.175E+01 -.107E+02 0.512E+02 -.506E+00 0.106E+02 -.247E+01 -.123E+01 0.122E+00 0.346E-02 0.214E-03 0.105E-02 -.487E+02 -.175E+01 -.107E+02 0.512E+02 0.506E+00 0.106E+02 -.247E+01 0.123E+01 0.122E+00 0.346E-02 -.214E-03 0.105E-02 0.487E+02 -.175E+01 0.107E+02 -.512E+02 0.506E+00 -.106E+02 0.247E+01 0.123E+01 -.122E+00 -.346E-02 -.214E-03 -.105E-02 0.113E+02 -.423E-05 -.549E+02 -.117E+02 0.855E-11 0.551E+02 0.395E+00 0.000E+00 -.202E+00 0.531E-03 -.608E-07 0.258E-02 -.113E+02 0.423E-05 0.549E+02 0.117E+02 -.823E-11 -.551E+02 -.395E+00 0.000E+00 0.202E+00 -.531E-03 0.608E-07 -.258E-02 0.333E+02 0.150E-05 0.731E+02 -.339E+02 0.454E-11 -.736E+02 0.624E+00 0.000E+00 0.556E+00 0.266E-02 -.916E-07 0.315E-02 -.333E+02 -.150E-05 -.731E+02 0.339E+02 -.386E-11 0.736E+02 -.624E+00 0.000E+00 -.556E+00 -.266E-02 0.916E-07 -.315E-02 0.192E+02 -.790E+02 0.292E+02 -.195E+02 0.791E+02 -.295E+02 0.325E+00 -.112E+00 0.303E+00 0.272E-03 0.270E-02 -.514E-03 -.192E+02 -.790E+02 -.292E+02 0.195E+02 0.791E+02 0.295E+02 -.325E+00 -.112E+00 -.303E+00 -.273E-03 0.270E-02 0.514E-03 -.192E+02 0.790E+02 -.292E+02 0.195E+02 -.791E+02 0.295E+02 -.325E+00 0.112E+00 -.303E+00 -.272E-03 -.270E-02 0.514E-03 0.192E+02 0.790E+02 0.292E+02 -.195E+02 -.791E+02 -.295E+02 0.325E+00 0.112E+00 0.303E+00 0.273E-03 -.270E-02 -.514E-03 0.251E+02 -.217E+03 0.963E+02 -.351E+02 0.253E+03 -.116E+03 0.101E+02 -.356E+02 0.196E+02 0.299E-02 0.237E-02 -.206E-02 -.251E+02 -.217E+03 -.963E+02 0.351E+02 0.253E+03 0.116E+03 -.101E+02 -.356E+02 -.196E+02 -.299E-02 0.237E-02 0.206E-02 -.251E+02 0.217E+03 -.963E+02 0.351E+02 -.253E+03 0.116E+03 -.101E+02 0.356E+02 -.196E+02 -.299E-02 -.237E-02 0.206E-02 0.251E+02 0.217E+03 0.963E+02 -.351E+02 -.253E+03 -.116E+03 0.101E+02 0.356E+02 0.196E+02 0.299E-02 -.237E-02 -.206E-02 0.800E+01 0.225E+03 0.112E+03 -.165E+02 -.261E+03 -.134E+03 0.846E+01 0.362E+02 0.219E+02 0.170E-02 0.586E-03 0.406E-02 -.800E+01 0.225E+03 -.112E+03 0.165E+02 -.261E+03 0.134E+03 -.846E+01 0.362E+02 -.219E+02 -.170E-02 0.586E-03 -.406E-02 -.800E+01 -.225E+03 -.112E+03 0.165E+02 0.261E+03 0.134E+03 -.846E+01 -.362E+02 -.219E+02 -.170E-02 -.586E-03 -.406E-02 0.800E+01 -.225E+03 0.112E+03 -.165E+02 0.261E+03 -.134E+03 0.846E+01 -.362E+02 0.219E+02 0.170E-02 -.586E-03 0.406E-02 0.363E+02 0.408E+01 -.233E+03 -.506E+02 -.510E+01 0.275E+03 0.144E+02 0.101E+01 -.416E+02 0.383E-02 0.142E-03 -.391E-02 -.363E+02 0.408E+01 0.233E+03 0.506E+02 -.510E+01 -.275E+03 -.144E+02 0.101E+01 0.416E+02 -.383E-02 0.142E-03 0.391E-02 -.363E+02 -.408E+01 0.233E+03 0.506E+02 0.510E+01 -.275E+03 -.144E+02 -.101E+01 0.416E+02 -.383E-02 -.142E-03 0.391E-02 0.363E+02 -.408E+01 -.233E+03 -.506E+02 0.510E+01 0.275E+03 0.144E+02 -.101E+01 -.416E+02 0.383E-02 -.142E-03 -.391E-02 -.105E+02 -.201E+03 0.106E+03 0.206E+01 0.235E+03 -.123E+03 0.848E+01 -.340E+02 0.177E+02 0.139E-02 -.233E-02 0.202E-02 0.105E+02 -.201E+03 -.106E+03 -.206E+01 0.235E+03 0.123E+03 -.848E+01 -.340E+02 -.177E+02 -.139E-02 -.233E-02 -.202E-02 0.105E+02 0.201E+03 -.106E+03 -.206E+01 -.235E+03 0.123E+03 -.848E+01 0.340E+02 -.177E+02 -.139E-02 0.233E-02 -.202E-02 -.105E+02 0.201E+03 0.106E+03 0.206E+01 -.235E+03 -.123E+03 0.848E+01 0.340E+02 0.177E+02 0.139E-02 0.233E-02 0.202E-02 0.140E+02 0.195E+03 0.107E+03 -.248E+02 -.227E+03 -.125E+03 0.109E+02 0.323E+02 0.174E+02 0.123E-02 -.334E-02 0.254E-03 -.140E+02 0.195E+03 -.107E+03 0.248E+02 -.227E+03 0.125E+03 -.109E+02 0.323E+02 -.174E+02 -.123E-02 -.334E-02 -.254E-03 -.140E+02 -.195E+03 -.107E+03 0.248E+02 0.227E+03 0.125E+03 -.109E+02 -.323E+02 -.174E+02 -.123E-02 0.334E-02 -.254E-03 0.140E+02 -.195E+03 0.107E+03 -.248E+02 0.227E+03 -.125E+03 0.109E+02 -.323E+02 0.174E+02 0.123E-02 0.334E-02 0.254E-03 0.286E+02 -.235E+01 -.219E+03 -.411E+02 0.313E+01 0.258E+03 0.126E+02 -.767E+00 -.389E+02 0.175E-02 0.210E-03 0.455E-02 -.286E+02 -.235E+01 0.219E+03 0.411E+02 0.313E+01 -.258E+03 -.126E+02 -.767E+00 0.389E+02 -.175E-02 0.209E-03 -.455E-02 -.286E+02 0.235E+01 0.219E+03 0.411E+02 -.313E+01 -.258E+03 -.126E+02 0.767E+00 0.389E+02 -.175E-02 -.210E-03 -.455E-02 0.286E+02 0.235E+01 -.219E+03 -.411E+02 -.313E+01 0.258E+03 0.126E+02 0.767E+00 -.389E+02 0.175E-02 -.209E-03 0.455E-02 -.246E+03 -.500E+02 -.111E+02 0.287E+03 0.567E+02 0.150E+02 -.404E+02 -.662E+01 -.393E+01 -.800E-03 -.415E-03 0.178E-02 0.246E+03 -.500E+02 0.111E+02 -.287E+03 0.567E+02 -.150E+02 0.404E+02 -.662E+01 0.393E+01 0.800E-03 -.415E-03 -.178E-02 0.246E+03 0.500E+02 0.111E+02 -.287E+03 -.567E+02 -.150E+02 0.404E+02 0.662E+01 0.393E+01 0.800E-03 0.415E-03 -.178E-02 -.246E+03 0.500E+02 -.111E+02 0.287E+03 -.567E+02 0.150E+02 -.404E+02 0.662E+01 -.393E+01 -.800E-03 0.415E-03 0.178E-02 -.272E+03 0.187E+02 -.990E+00 0.319E+03 -.202E+02 0.179E+01 -.471E+02 0.157E+01 -.834E+00 0.190E-02 0.493E-03 0.115E-02 0.272E+03 0.187E+02 0.990E+00 -.319E+03 -.202E+02 -.179E+01 0.471E+02 0.157E+01 0.834E+00 -.190E-02 0.494E-03 -.115E-02 0.272E+03 -.187E+02 0.990E+00 -.319E+03 0.202E+02 -.179E+01 0.471E+02 -.157E+01 0.834E+00 -.190E-02 -.493E-03 -.115E-02 -.272E+03 -.187E+02 -.990E+00 0.319E+03 0.202E+02 0.179E+01 -.471E+02 -.157E+01 -.834E+00 0.190E-02 -.494E-03 0.115E-02 -.756E+01 -.168E-05 -.117E+03 -.661E+01 0.320E-11 0.844E+02 0.142E+02 0.542E-19 0.325E+02 -.146E-02 -.997E-07 0.209E-02 0.756E+01 0.168E-05 0.117E+03 0.661E+01 -.303E-11 -.844E+02 -.142E+02 -.542E-19 -.325E+02 0.146E-02 0.997E-07 -.209E-02 -.124E+01 0.433E-05 -.105E+03 -.235E+01 0.244E-11 0.717E+02 0.362E+01 0.000E+00 0.331E+02 0.964E-03 0.701E-07 -.377E-02 0.124E+01 -.433E-05 0.105E+03 0.235E+01 -.233E-11 -.717E+02 -.362E+01 0.000E+00 -.331E+02 -.964E-03 -.701E-07 0.377E-02 0.221E+02 0.528E+02 0.461E-01 -.281E+02 -.202E+02 -.920E+01 0.605E+01 -.326E+02 0.918E+01 0.635E-02 -.443E-03 0.293E-02 -.221E+02 0.528E+02 -.461E-01 0.281E+02 -.202E+02 0.920E+01 -.605E+01 -.326E+02 -.918E+01 -.635E-02 -.443E-03 -.293E-02 -.221E+02 -.528E+02 -.461E-01 0.281E+02 0.202E+02 0.920E+01 -.605E+01 0.326E+02 -.918E+01 -.635E-02 0.443E-03 -.293E-02 0.221E+02 -.528E+02 0.461E-01 -.281E+02 0.202E+02 -.920E+01 0.605E+01 0.326E+02 0.918E+01 0.635E-02 0.443E-03 0.293E-02 0.200E+02 -.108E+03 0.143E+03 -.565E+02 0.103E+03 -.159E+03 0.365E+02 0.593E+01 0.163E+02 0.219E-02 0.888E-03 0.364E-02 -.200E+02 -.108E+03 -.143E+03 0.565E+02 0.103E+03 0.159E+03 -.365E+02 0.593E+01 -.163E+02 -.219E-02 0.888E-03 -.364E-02 -.200E+02 0.108E+03 -.143E+03 0.565E+02 -.103E+03 0.159E+03 -.365E+02 -.593E+01 -.163E+02 -.219E-02 -.888E-03 -.364E-02 0.200E+02 0.108E+03 0.143E+03 -.565E+02 -.103E+03 -.159E+03 0.365E+02 -.593E+01 0.163E+02 0.219E-02 -.888E-03 0.364E-02 0.241E+02 0.112E+03 0.920E+02 -.613E+02 -.101E+03 -.921E+02 0.372E+02 -.112E+02 0.107E+00 0.488E-03 0.208E-02 -.780E-02 -.241E+02 0.112E+03 -.920E+02 0.613E+02 -.101E+03 0.921E+02 -.372E+02 -.112E+02 -.107E+00 -.488E-03 0.208E-02 0.780E-02 -.241E+02 -.112E+03 -.920E+02 0.613E+02 0.101E+03 0.921E+02 -.372E+02 0.112E+02 -.107E+00 -.488E-03 -.208E-02 0.780E-02 0.241E+02 -.112E+03 0.920E+02 -.613E+02 0.101E+03 -.921E+02 0.372E+02 0.112E+02 0.107E+00 0.488E-03 -.208E-02 -.780E-02 -.189E+02 0.338E+02 -.291E+02 0.400E+02 -.118E+02 0.419E+02 -.211E+02 -.221E+02 -.128E+02 -.182E-02 -.185E-02 0.118E-02 0.189E+02 0.338E+02 0.291E+02 -.400E+02 -.118E+02 -.419E+02 0.211E+02 -.221E+02 0.128E+02 0.182E-02 -.185E-02 -.118E-02 0.189E+02 -.338E+02 0.291E+02 -.400E+02 0.118E+02 -.419E+02 0.211E+02 0.221E+02 0.128E+02 0.182E-02 0.185E-02 -.118E-02 -.189E+02 -.338E+02 -.291E+02 0.400E+02 0.118E+02 0.419E+02 -.211E+02 0.221E+02 -.128E+02 -.182E-02 0.185E-02 0.118E-02 0.364E+02 -.719E-05 -.481E+02 -.647E+02 0.255E-11 0.255E+02 0.283E+02 0.271E-19 0.226E+02 0.588E-02 0.188E-06 -.366E-02 -.364E+02 0.719E-05 0.481E+02 0.647E+02 -.242E-11 -.255E+02 -.283E+02 -.271E-19 -.226E+02 -.588E-02 -.188E-06 0.366E-02 -.724E+02 -.799E-05 -.357E+02 0.802E+02 0.647E-12 0.371E+02 -.785E+01 0.000E+00 -.138E+01 0.570E-03 -.229E-07 0.256E-03 0.724E+02 0.799E-05 0.357E+02 -.802E+02 -.636E-12 -.371E+02 0.785E+01 0.000E+00 0.138E+01 -.570E-03 0.229E-07 -.256E-03 0.313E+02 -.172E-06 -.921E+02 -.353E+02 0.776E-12 0.996E+02 0.397E+01 0.000E+00 -.748E+01 0.161E-04 -.513E-07 0.409E-03 -.313E+02 0.172E-06 0.921E+02 0.353E+02 -.565E-12 -.996E+02 -.397E+01 0.000E+00 0.748E+01 -.161E-04 0.513E-07 -.409E-03 -.529E+02 0.557E-07 -.393E+02 0.596E+02 0.600E-12 0.423E+02 -.672E+01 0.424E-21 -.295E+01 0.119E-03 0.739E-08 -.409E-03 0.529E+02 -.557E-07 0.393E+02 -.596E+02 -.587E-12 -.423E+02 0.672E+01 -.424E-21 0.295E+01 -.119E-03 -.739E-08 0.409E-03 0.492E+02 0.218E-05 -.876E+02 -.545E+02 -.115E-12 0.943E+02 0.530E+01 0.000E+00 -.656E+01 0.644E-04 0.241E-07 -.511E-03 -.492E+02 -.218E-05 0.876E+02 0.545E+02 0.849E-13 -.943E+02 -.530E+01 0.000E+00 0.656E+01 -.644E-04 -.241E-07 0.511E-03 -.365E+02 0.277E+02 -.478E+02 0.410E+02 -.297E+02 0.530E+02 -.443E+01 0.196E+01 -.511E+01 0.123E-03 0.555E-06 -.107E-03 0.365E+02 0.277E+02 0.478E+02 -.410E+02 -.297E+02 -.530E+02 0.443E+01 0.196E+01 0.511E+01 -.123E-03 0.518E-06 0.107E-03 0.365E+02 -.277E+02 0.478E+02 -.410E+02 0.297E+02 -.530E+02 0.443E+01 -.196E+01 0.511E+01 -.123E-03 -.555E-06 0.107E-03 -.365E+02 -.277E+02 -.478E+02 0.410E+02 0.297E+02 0.530E+02 -.443E+01 -.196E+01 -.511E+01 0.123E-03 -.518E-06 -.107E-03 0.390E+02 0.660E+02 0.210E+02 -.430E+02 -.722E+02 -.230E+02 0.402E+01 0.617E+01 0.202E+01 0.137E-03 -.396E-03 -.231E-04 -.390E+02 0.660E+02 -.210E+02 0.430E+02 -.722E+02 0.230E+02 -.402E+01 0.617E+01 -.202E+01 -.137E-03 -.395E-03 0.230E-04 -.390E+02 -.660E+02 -.210E+02 0.430E+02 0.722E+02 0.230E+02 -.402E+01 -.617E+01 -.202E+01 -.137E-03 0.396E-03 0.231E-04 0.390E+02 -.660E+02 0.210E+02 -.430E+02 0.722E+02 -.230E+02 0.402E+01 -.617E+01 0.202E+01 0.137E-03 0.395E-03 -.230E-04 -.614E+02 -.175E+02 0.483E+02 0.683E+02 0.170E+02 -.522E+02 -.685E+01 0.556E+00 0.395E+01 0.689E-03 0.145E-03 0.192E-03 0.614E+02 -.175E+02 -.483E+02 -.683E+02 0.170E+02 0.522E+02 0.685E+01 0.556E+00 -.395E+01 -.689E-03 0.145E-03 -.192E-03 0.614E+02 0.175E+02 -.483E+02 -.683E+02 -.170E+02 0.522E+02 0.685E+01 -.556E+00 -.395E+01 -.689E-03 -.145E-03 -.192E-03 -.614E+02 0.175E+02 0.483E+02 0.683E+02 -.170E+02 -.522E+02 -.685E+01 -.556E+00 0.395E+01 0.689E-03 -.145E-03 0.192E-03 -.231E+02 -.461E+02 -.241E+02 0.248E+02 0.496E+02 0.309E+02 -.172E+01 -.358E+01 -.676E+01 0.278E-03 0.228E-03 0.402E-03 0.231E+02 -.461E+02 0.241E+02 -.248E+02 0.496E+02 -.309E+02 0.172E+01 -.358E+01 0.676E+01 -.278E-03 0.228E-03 -.402E-03 0.231E+02 0.461E+02 0.241E+02 -.248E+02 -.496E+02 -.309E+02 0.172E+01 0.358E+01 0.676E+01 -.278E-03 -.228E-03 -.402E-03 -.231E+02 0.461E+02 -.241E+02 0.248E+02 -.496E+02 0.309E+02 -.172E+01 0.358E+01 -.676E+01 0.278E-03 -.228E-03 0.402E-03 -.490E+02 0.232E+02 0.644E+02 0.542E+02 -.228E+02 -.710E+02 -.514E+01 -.403E+00 0.659E+01 -.873E-04 0.332E-04 0.667E-04 0.490E+02 0.232E+02 -.644E+02 -.542E+02 -.228E+02 0.710E+02 0.514E+01 -.403E+00 -.659E+01 0.873E-04 0.332E-04 -.667E-04 0.490E+02 -.232E+02 -.644E+02 -.542E+02 0.228E+02 0.710E+02 0.514E+01 0.403E+00 -.659E+01 0.873E-04 -.332E-04 -.667E-04 -.490E+02 -.232E+02 0.644E+02 0.542E+02 0.228E+02 -.710E+02 -.514E+01 0.403E+00 0.659E+01 -.873E-04 -.332E-04 0.667E-04 -.353E+02 0.547E+02 -.237E+02 0.386E+02 -.593E+02 0.296E+02 -.327E+01 0.451E+01 -.589E+01 0.314E-03 -.408E-04 -.428E-03 0.353E+02 0.547E+02 0.237E+02 -.386E+02 -.593E+02 -.296E+02 0.327E+01 0.451E+01 0.589E+01 -.314E-03 -.408E-04 0.428E-03 0.353E+02 -.547E+02 0.237E+02 -.386E+02 0.593E+02 -.296E+02 0.327E+01 -.451E+01 0.589E+01 -.314E-03 0.408E-04 0.428E-03 -.353E+02 -.547E+02 -.237E+02 0.386E+02 0.593E+02 0.296E+02 -.327E+01 -.451E+01 -.589E+01 0.314E-03 0.408E-04 -.428E-03 -.294E+01 0.800E+02 -.290E+01 0.365E+01 -.877E+02 0.228E+01 -.744E+00 0.765E+01 0.615E+00 0.176E-03 -.727E-04 0.627E-04 0.294E+01 0.800E+02 0.290E+01 -.365E+01 -.877E+02 -.228E+01 0.744E+00 0.765E+01 -.615E+00 -.176E-03 -.727E-04 -.627E-04 0.294E+01 -.800E+02 0.290E+01 -.365E+01 0.877E+02 -.228E+01 0.744E+00 -.765E+01 -.615E+00 -.176E-03 0.727E-04 -.627E-04 -.294E+01 -.800E+02 -.290E+01 0.365E+01 0.877E+02 0.228E+01 -.744E+00 -.765E+01 0.615E+00 0.176E-03 0.727E-04 0.627E-04 0.453E+02 -.105E+02 0.208E+02 -.521E+02 0.122E+02 -.246E+02 0.674E+01 -.176E+01 0.376E+01 0.362E-03 -.122E-04 0.194E-03 -.453E+02 -.105E+02 -.208E+02 0.521E+02 0.122E+02 0.246E+02 -.674E+01 -.176E+01 -.376E+01 -.362E-03 -.122E-04 -.194E-03 -.453E+02 0.105E+02 -.208E+02 0.521E+02 -.122E+02 0.246E+02 -.674E+01 0.176E+01 -.376E+01 -.362E-03 0.122E-04 -.194E-03 0.453E+02 0.105E+02 0.208E+02 -.521E+02 -.122E+02 -.246E+02 0.674E+01 0.176E+01 0.376E+01 0.362E-03 0.122E-04 0.194E-03 -.587E+02 -.519E-05 0.161E+02 0.657E+02 -.554E-12 -.185E+02 -.702E+01 0.000E+00 0.244E+01 0.207E-03 0.211E-07 -.109E-03 0.587E+02 0.519E-05 -.161E+02 -.657E+02 0.578E-12 0.185E+02 0.702E+01 0.000E+00 -.244E+01 -.207E-03 -.211E-07 0.109E-03 0.131E+02 -.107E-05 -.787E+02 -.135E+02 0.105E-12 0.868E+02 0.382E+00 0.529E-22 -.807E+01 0.460E-03 0.402E-08 0.475E-03 -.131E+02 0.107E-05 0.787E+02 0.135E+02 -.846E-13 -.868E+02 -.382E+00 -.529E-22 0.807E+01 -.460E-03 -.402E-08 -.475E-03 ----------------------------------------------------------------------------------------------- -.144E-09 -.824E-10 0.307E-09 -.668E-12 -.748E-12 0.568E-12 -.436E-13 -.111E-13 0.107E-13 0.209E-11 0.910E-11 -.259E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38733 0.00000 3.90808 -0.004921 0.000000 -0.003253 5.49370 0.00000 5.41704 0.004921 0.000000 0.003253 2.97471 0.00000 8.73074 -0.003998 0.000000 0.001952 15.90631 0.00000 0.59438 0.003998 0.000000 -0.001952 22.86925 4.95700 7.82251 -0.003551 0.002321 -0.001568 15.75560 4.95700 1.39791 0.003551 0.002321 0.001568 5.88368 3.03677 1.45026 0.003551 -0.002321 0.001568 12.99734 3.03677 7.87486 -0.003551 -0.002321 -0.001568 9.44051 0.00000 4.66256 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50456 3.99688 4.68874 0.000000 0.000000 0.000000 14.37647 3.99688 4.63638 0.000000 0.000000 0.000000 19.56012 4.00089 2.21651 -0.005125 0.020146 -0.012525 19.06473 4.00089 7.00391 0.005125 0.020146 0.012525 9.19282 3.99288 7.05626 0.005125 -0.020146 0.012525 9.68820 3.99288 2.26886 -0.005125 -0.020146 -0.012525 21.20506 5.27881 4.75573 0.004160 -0.004984 -0.025527 17.41979 5.27881 4.46469 -0.004160 -0.004984 0.025527 7.54788 2.71495 4.51704 -0.004160 0.004984 0.025527 11.33314 2.71495 4.80808 0.004160 0.004984 -0.025527 16.94969 2.72763 9.22731 0.061474 0.002905 -0.004994 21.67516 2.72763 -0.00689 -0.061474 0.002905 0.004994 11.80325 5.26614 0.04546 -0.061474 -0.002905 0.004994 7.07778 5.26614 9.27966 0.061474 -0.002905 -0.004994 3.88288 0.00000 2.51491 -0.004425 0.000000 0.017361 14.99814 0.00000 6.81021 0.004425 0.000000 -0.017361 2.23902 0.00000 5.67729 -0.003803 0.000000 0.007091 16.64200 0.00000 3.64783 0.003803 0.000000 -0.007091 23.24691 6.20219 1.18037 0.007665 0.001140 0.001324 15.37793 6.20219 8.04005 -0.007665 0.001140 -0.001324 5.50602 1.79158 8.09240 -0.007665 -0.001140 -0.001324 13.37500 1.79158 1.23272 0.007665 -0.001140 0.001324 20.34342 3.85547 8.57301 0.019431 -0.026905 0.033431 18.28143 3.85547 0.64741 -0.019431 -0.026905 -0.033431 8.40952 4.13830 0.69976 -0.019431 0.026905 -0.033431 10.47151 4.13830 8.62536 0.019431 0.026905 0.033431 20.79943 4.15187 3.88395 -0.017430 0.013397 0.024184 17.82542 4.15187 5.33647 0.017430 0.013397 -0.024184 7.95351 3.84189 5.38882 0.017430 -0.013397 -0.024184 10.92751 3.84189 3.93630 -0.017430 -0.013397 0.024184 20.62547 5.11474 6.10131 -0.031859 0.005599 -0.009474 17.99938 5.11474 3.11911 0.031859 0.005599 0.009474 8.12747 2.87903 3.17146 0.031859 -0.005599 0.009474 10.75355 2.87903 6.15366 -0.031859 -0.005599 -0.009474 20.76032 6.57641 4.13933 -0.020604 -0.009270 0.018643 17.86453 6.57641 5.08108 0.020604 -0.009270 -0.018643 7.99262 1.41736 5.13343 0.020604 0.009270 -0.018643 10.88840 1.41736 4.19169 -0.020604 0.009270 0.018643 20.29127 1.43885 8.83651 0.025530 0.014031 -0.005287 18.33358 1.43885 0.38390 -0.025530 0.014031 0.005287 8.46167 6.55492 0.43625 -0.025530 -0.014031 0.005287 10.41935 6.55492 8.88887 0.025530 -0.014031 -0.005287 21.13969 2.91475 1.37560 0.031824 0.005338 -0.043046 17.48516 2.91475 7.84482 -0.031824 0.005338 0.043046 7.61325 5.07902 7.89717 -0.031824 -0.005338 0.043046 11.26777 5.07902 1.42795 0.031824 -0.005338 -0.043046 22.69046 5.35542 4.85990 0.044568 -0.005447 -0.002638 15.93439 5.35542 4.36052 -0.044568 -0.005447 0.002638 6.06247 2.63835 4.41287 -0.044568 0.005447 0.002638 12.81855 2.63835 4.91225 0.044568 0.005447 -0.002638 3.40117 2.67549 0.11292 -0.022663 0.010009 -0.000019 15.47986 2.67549 9.21220 0.022663 0.010009 0.000019 25.35177 5.31827 9.15985 0.022663 -0.010009 0.000019 13.27308 5.31827 0.06057 -0.022663 -0.010009 -0.000019 0.72099 0.00000 1.95023 0.015020 0.000000 -0.003030 18.16003 0.00000 7.37489 -0.015020 0.000000 0.003030 9.97113 0.00000 6.61922 0.023298 0.000000 0.014588 8.90989 0.00000 2.70590 -0.023298 0.000000 -0.014588 3.58281 2.75518 6.07103 0.022307 0.026754 -0.008029 15.29822 2.75518 3.25409 -0.022307 0.026754 0.008029 25.17013 5.23859 3.20174 -0.022307 -0.026754 0.008029 13.45472 5.23859 6.01868 0.022307 -0.026754 -0.008029 20.26229 5.81027 1.50912 0.004594 0.007670 -0.001637 18.36256 5.81027 7.71130 -0.004594 0.007670 0.001637 8.49064 2.18350 7.76365 -0.004594 -0.007670 0.001637 10.39038 2.18350 1.56147 0.004594 -0.007670 -0.001637 19.74681 2.24139 6.14684 -0.010236 0.001784 -0.011834 18.87804 2.24139 3.07358 0.010236 0.001784 0.011834 9.00613 5.75238 3.12593 0.010236 -0.001784 0.011834 9.87490 5.75238 6.19919 -0.010236 -0.001784 -0.011834 3.59940 2.98509 3.15855 0.013640 0.010383 0.019918 15.28162 2.98509 6.16657 -0.013640 0.010383 -0.019918 25.15354 5.00867 6.11422 -0.013640 -0.010383 -0.019918 13.47131 5.00867 3.10620 0.013640 -0.010383 0.019918 12.22895 0.00000 7.92735 0.000542 0.000000 0.001717 6.65207 0.00000 1.39777 -0.000542 0.000000 -0.001717 1.68764 0.00000 2.13732 -0.037062 0.000000 0.002683 17.19338 0.00000 7.18780 0.037062 0.000000 -0.002683 0.27662 0.00000 2.81431 0.001385 0.000000 0.013179 18.60440 0.00000 6.51081 -0.001385 0.000000 -0.013179 10.88032 0.00000 7.03467 0.007341 0.000000 -0.010473 8.00070 0.00000 2.29045 -0.007341 0.000000 0.010473 9.36454 0.00000 7.37821 0.006347 0.000000 0.008801 9.51649 0.00000 1.94691 -0.006347 0.000000 -0.008801 4.21193 2.45260 6.79530 0.016027 -0.018674 0.017752 14.66910 2.45260 2.52982 -0.016027 -0.018674 -0.017752 24.54101 5.54117 2.47747 -0.016027 0.018674 -0.017752 14.08384 5.54117 6.74295 0.016027 0.018674 0.017752 3.07397 1.94219 5.81802 -0.012804 -0.023670 0.000272 15.80706 1.94219 3.50710 0.012804 -0.023670 -0.000272 25.67897 6.05157 3.45475 0.012804 0.023670 -0.000272 12.94588 6.05157 5.76567 -0.012804 0.023670 0.000272 21.12670 5.74385 1.03743 0.009518 0.006642 0.010223 17.49815 5.74385 8.18299 -0.009518 0.006642 -0.010223 7.62623 2.24991 8.23534 -0.009518 -0.006642 -0.010223 11.25479 2.24991 1.08978 0.009518 -0.006642 0.010223 20.49973 6.25757 2.35856 -0.009785 -0.003931 -0.002135 18.12512 6.25757 6.86186 0.009785 -0.003931 0.002135 8.25321 1.73619 6.91421 0.009785 0.003931 0.002135 10.62781 1.73619 2.41091 -0.009785 0.003931 -0.002135 20.36594 2.28146 5.39340 -0.005838 -0.006509 0.006291 18.25891 2.28146 3.82701 0.005838 -0.006509 -0.006291 8.38700 5.71231 3.87937 0.005838 0.006509 -0.006291 10.49402 5.71231 5.44575 -0.005838 0.006509 0.006291 20.16684 1.69462 6.84808 0.022646 -0.003113 -0.023466 18.45801 1.69462 2.37234 -0.022646 -0.003113 0.023466 8.58609 6.29914 2.42469 -0.022646 0.003113 0.023466 10.29493 6.29914 6.90043 0.022646 0.003113 -0.023466 3.68712 2.00292 3.07362 -0.010354 -0.003236 0.004429 15.19391 2.00292 6.25150 0.010354 -0.003236 -0.004429 25.06582 5.99085 6.19915 0.010354 0.003236 -0.004429 13.55903 5.99085 3.02127 -0.010354 0.003236 0.004429 22.50007 3.19238 2.58154 0.000139 -0.004447 0.002042 16.12478 3.19238 6.63888 -0.000139 -0.004447 -0.002042 6.25287 4.80139 6.69123 -0.000139 0.004447 -0.002042 12.62816 4.80139 2.63389 0.000139 0.004447 0.002042 13.17679 0.00000 7.62855 -0.017764 0.000000 -0.002760 5.70423 0.00000 1.69657 0.017764 0.000000 0.002760 12.20939 0.00000 8.90983 -0.004412 0.000000 -0.040218 6.67164 0.00000 0.41529 0.004412 0.000000 0.040218 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2018255875 eV energy without entropy= -689.2018255875 energy(sigma->0) = -689.20182559 d Force = 0.1131908E-02[ 0.497E-03, 0.177E-02] d Energy = 0.1127290E-02 0.462E-05 d Force = 0.5155654E+00[ 0.513E+00, 0.518E+00] d Ewald =-0.1158391E+00 0.631E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2153721E-03 (-0.2374643E-01) number of electron 559.9999908 magnetization augmentation part 35.1051113 magnetization free energy = -0.676476666475E+03 energy without entropy= -0.676476666475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.4426008E-03 (-0.5502944E-03) number of electron 559.9999908 magnetization augmentation part 35.1067602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0698 1.0698 free energy = -0.676477109076E+03 energy without entropy= -0.676477109076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.4194843E-04 (-0.1533080E-04) number of electron 559.9999908 magnetization augmentation part 35.1081953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4577 1.0776 1.8379 free energy = -0.676477067127E+03 energy without entropy= -0.676477067127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.3599511E-05 (-0.6980173E-05) number of electron 559.9999908 magnetization augmentation part 35.1081953 magnetization free energy = -0.676477063528E+03 energy without entropy= -0.676477063528E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2478 2 -35.2478 3 -34.9086 4 -34.9086 5 -34.8108 6 -34.8108 7 -34.8108 8 -34.8108 9 -38.9017 10 -38.9494 11 -38.8401 12 -38.8401 13 -38.8358 14 -38.8358 15 -38.8358 16 -38.8358 17 -95.0120 18 -95.0120 19 -95.0120 20 -95.0120 21 -94.7012 22 -94.7012 23 -94.7012 24 -94.7012 25 -93.7502 26 -93.7502 27 -93.2023 28 -93.2023 29 -93.0736 30 -93.0736 31 -93.0736 32 -93.0736 33 -74.2830 34 -74.2831 35 -74.2830 36 -74.2831 37 -74.5364 38 -74.5364 39 -74.5364 40 -74.5364 41 -74.4905 42 -74.4905 43 -74.4905 44 -74.4905 45 -74.6924 46 -74.6924 47 -74.6924 48 -74.6924 49 -74.4228 50 -74.4228 51 -74.4228 52 -74.4228 53 -74.3699 54 -74.3699 55 -74.3699 56 -74.3699 57 -74.5924 58 -74.5925 59 -74.5924 60 -74.5925 61 -74.0387 62 -74.0387 63 -74.0387 64 -74.0387 65 -75.0174 66 -75.0174 67 -74.6897 68 -74.6897 69 -74.9305 70 -74.9305 71 -74.9305 72 -74.9305 73 -74.7239 74 -74.7239 75 -74.7239 76 -74.7239 77 -75.2376 78 -75.2376 79 -75.2376 80 -75.2376 81 -74.9368 82 -74.9367 83 -74.9368 84 -74.9367 85 -74.8986 86 -74.8986 87 -38.5124 88 -38.5124 89 -38.9279 90 -38.9279 91 -37.8384 92 -37.8384 93 -38.7706 94 -38.7706 95 -38.0695 96 -38.0696 97 -38.0695 98 -38.0696 99 -38.3947 100 -38.3947 101 -38.3947 102 -38.3947 103 -38.1442 104 -38.1442 105 -38.1442 106 -38.1442 107 -38.3260 108 -38.3261 109 -38.3260 110 -38.3261 111 -38.9332 112 -38.9332 113 -38.9332 114 -38.9332 115 -38.7303 116 -38.7303 117 -38.7303 118 -38.7303 119 -38.4342 120 -38.4342 121 -38.4342 122 -38.4342 123 -38.2417 124 -38.2417 125 -38.2417 126 -38.2417 127 -38.3980 128 -38.3980 129 -38.5349 130 -38.5349 E-fermi : -0.0394 XC(G=0): -8.6710 alpha+bet : -7.9206 Fermi energy: -0.0394098843 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9727 2.00000 2 -27.9726 2.00000 3 -27.6511 2.00000 4 -27.6511 2.00000 5 -27.5485 2.00000 6 -27.5485 2.00000 7 -27.5422 2.00000 8 -27.5421 2.00000 9 -23.4673 2.00000 10 -23.4579 2.00000 11 -23.4002 2.00000 12 -23.3970 2.00000 13 -23.1254 2.00000 14 -23.1198 2.00000 15 -23.0654 2.00000 16 -23.0605 2.00000 17 -19.9912 2.00000 18 -19.9564 2.00000 19 -19.9337 2.00000 20 -19.8944 2.00000 21 -19.7725 2.00000 22 -19.7472 2.00000 23 -19.7290 2.00000 24 -19.7285 2.00000 25 -19.6809 2.00000 26 -19.6552 2.00000 27 -19.6294 2.00000 28 -19.6282 2.00000 29 -19.5562 2.00000 30 -19.5496 2.00000 31 -19.5481 2.00000 32 -19.5406 2.00000 33 -19.5329 2.00000 34 -19.5195 2.00000 35 -19.4923 2.00000 36 -19.4834 2.00000 37 -19.3055 2.00000 38 -19.2704 2.00000 39 -19.2248 2.00000 40 -19.2243 2.00000 41 -19.2189 2.00000 42 -19.2092 2.00000 43 -19.1859 2.00000 44 -19.1859 2.00000 45 -19.1778 2.00000 46 -19.1762 2.00000 47 -19.1152 2.00000 48 -19.1020 2.00000 49 -19.0913 2.00000 50 -19.0500 2.00000 51 -18.9678 2.00000 52 -18.9349 2.00000 53 -18.9290 2.00000 54 -18.9263 2.00000 55 -18.8838 2.00000 56 -18.8715 2.00000 57 -18.8685 2.00000 58 -18.8675 2.00000 59 -18.8328 2.00000 60 -18.8112 2.00000 61 -18.7759 2.00000 62 -18.7507 2.00000 63 -13.4257 2.00000 64 -13.4242 2.00000 65 -12.8513 2.00000 66 -12.8453 2.00000 67 -12.7943 2.00000 68 -12.7910 2.00000 69 -12.7105 2.00000 70 -12.7080 2.00000 71 -11.4860 2.00000 72 -11.4859 2.00000 73 -11.4793 2.00000 74 -11.4770 2.00000 75 -11.4471 2.00000 76 -11.4471 2.00000 77 -11.1880 2.00000 78 -11.1835 2.00000 79 -11.1633 2.00000 80 -11.1582 2.00000 81 -11.1555 2.00000 82 -11.1532 2.00000 83 -11.1304 2.00000 84 -11.1244 2.00000 85 -11.0994 2.00000 86 -11.0950 2.00000 87 -11.0683 2.00000 88 -11.0646 2.00000 89 -11.0462 2.00000 90 -11.0413 2.00000 91 -11.0392 2.00000 92 -11.0388 2.00000 93 -11.0290 2.00000 94 -11.0271 2.00000 95 -9.4763 2.00000 96 -9.3016 2.00000 97 -9.2755 2.00000 98 -9.0994 2.00000 99 -9.0784 2.00000 100 -8.8362 2.00000 101 -8.8288 2.00000 102 -8.6785 2.00000 103 -8.0674 2.00000 104 -7.9058 2.00000 105 -7.8639 2.00000 106 -7.7195 2.00000 107 -7.7089 2.00000 108 -7.6735 2.00000 109 -7.6224 2.00000 110 -7.5879 2.00000 111 -7.5876 2.00000 112 -7.5165 2.00000 113 -7.4818 2.00000 114 -7.4543 2.00000 115 -7.4318 2.00000 116 -7.4277 2.00000 117 -7.4023 2.00000 118 -7.3412 2.00000 119 -7.3226 2.00000 120 -7.2951 2.00000 121 -7.2679 2.00000 122 -7.1944 2.00000 123 -7.1819 2.00000 124 -7.0650 2.00000 125 -7.0240 2.00000 126 -6.9750 2.00000 127 -6.9703 2.00000 128 -6.8601 2.00000 129 -6.7889 2.00000 130 -6.7509 2.00000 131 -6.6511 2.00000 132 -6.6494 2.00000 133 -6.6386 2.00000 134 -6.5950 2.00000 135 -6.5697 2.00000 136 -6.5202 2.00000 137 -6.3810 2.00000 138 -6.3702 2.00000 139 -6.3515 2.00000 140 -6.2425 2.00000 141 -6.2178 2.00000 142 -6.2113 2.00000 143 -6.0956 2.00000 144 -6.0855 2.00000 145 -5.9471 2.00000 146 -5.9466 2.00000 147 -5.7579 2.00000 148 -5.7150 2.00000 149 -5.3412 2.00000 150 -5.3017 2.00000 151 -5.1660 2.00000 152 -5.1413 2.00000 153 -4.9336 2.00000 154 -4.8569 2.00000 155 -4.8543 2.00000 156 -4.8423 2.00000 157 -4.7730 2.00000 158 -4.6705 2.00000 159 -4.5994 2.00000 160 -4.5804 2.00000 161 -4.5677 2.00000 162 -4.4965 2.00000 163 -4.4450 2.00000 164 -4.4112 2.00000 165 -4.3403 2.00000 166 -4.3005 2.00000 167 -4.1451 2.00000 168 -4.1335 2.00000 169 -3.8201 2.00000 170 -3.7584 2.00000 171 -3.7428 2.00000 172 -3.6965 2.00000 173 -3.6473 2.00000 174 -3.6040 2.00000 175 -3.5429 2.00000 176 -3.5042 2.00000 177 -3.4859 2.00000 178 -3.4595 2.00000 179 -3.4207 2.00000 180 -3.3647 2.00000 181 -3.2817 2.00000 182 -3.2623 2.00000 183 -3.2570 2.00000 184 -3.2441 2.00000 185 -3.2116 2.00000 186 -3.1894 2.00000 187 -3.1807 2.00000 188 -3.1434 2.00000 189 -3.1378 2.00000 190 -3.1064 2.00000 191 -3.0675 2.00000 192 -2.9972 2.00000 193 -2.9818 2.00000 194 -2.9746 2.00000 195 -2.9149 2.00000 196 -2.8654 2.00000 197 -2.8397 2.00000 198 -2.8355 2.00000 199 -2.8277 2.00000 200 -2.7600 2.00000 201 -2.7535 2.00000 202 -2.6893 2.00000 203 -2.5891 2.00000 204 -2.5789 2.00000 205 -2.5639 2.00000 206 -2.5367 2.00000 207 -2.5300 2.00000 208 -2.5070 2.00000 209 -2.4134 2.00000 210 -2.3922 2.00000 211 -2.3307 2.00000 212 -2.2851 2.00000 213 -2.2783 2.00000 214 -2.2482 2.00000 215 -2.2242 2.00000 216 -2.2154 2.00000 217 -2.1560 2.00000 218 -2.1308 2.00000 219 -2.0808 2.00000 220 -2.0009 2.00000 221 -1.9793 2.00000 222 -1.9525 2.00000 223 -1.9170 2.00000 224 -1.7713 2.00000 225 -1.7711 2.00000 226 -1.7681 2.00000 227 -1.7372 2.00000 228 -1.6963 2.00000 229 -1.5833 2.00000 230 -1.5721 2.00000 231 -1.5439 2.00000 232 -1.5375 2.00000 233 -1.4999 2.00000 234 -1.4901 2.00000 235 -1.4078 2.00000 236 -1.3837 2.00000 237 -1.3233 2.00000 238 -1.2818 2.00000 239 -1.2612 2.00000 240 -1.2168 2.00000 241 -1.2123 2.00000 242 -1.1879 2.00000 243 -1.1814 2.00000 244 -1.1768 2.00000 245 -1.1413 2.00000 246 -1.0918 2.00000 247 -1.0844 2.00000 248 -1.0582 2.00000 249 -1.0470 2.00000 250 -1.0463 2.00000 251 -1.0397 2.00000 252 -0.9686 2.00000 253 -0.9660 2.00000 254 -0.9625 2.00000 255 -0.9489 2.00000 256 -0.9171 2.00000 257 -0.9053 2.00000 258 -0.8819 2.00000 259 -0.8774 2.00000 260 -0.8707 2.00000 261 -0.8504 2.00000 262 -0.8473 2.00000 263 -0.8362 2.00000 264 -0.8268 2.00000 265 -0.8061 2.00000 266 -0.7971 2.00000 267 -0.7425 2.00000 268 -0.7360 2.00000 269 -0.7134 2.00000 270 -0.7105 2.00000 271 -0.6637 2.00000 272 -0.6469 2.00000 273 -0.6468 2.00000 274 -0.6362 2.00000 275 -0.5737 2.00000 276 -0.5556 2.00000 277 -0.5518 2.00000 278 -0.5461 2.00000 279 -0.3594 2.00000 280 -0.3461 2.00000 281 4.6594 0.00000 282 5.7878 0.00000 283 6.0139 0.00000 284 6.2967 0.00000 285 6.4121 0.00000 286 6.5986 0.00000 287 6.6396 0.00000 288 6.7157 0.00000 289 6.8685 0.00000 290 6.9319 0.00000 291 7.0694 0.00000 292 7.1306 0.00000 293 7.1423 0.00000 294 7.2159 0.00000 295 7.3138 0.00000 296 7.3256 0.00000 297 7.3695 0.00000 298 7.4416 0.00000 299 7.5953 0.00000 300 7.6588 0.00000 301 7.6786 0.00000 302 7.6972 0.00000 303 7.7721 0.00000 304 7.7726 0.00000 305 7.7799 0.00000 306 7.8069 0.00000 307 7.8338 0.00000 308 7.9192 0.00000 309 7.9375 0.00000 310 8.0032 0.00000 311 8.0073 0.00000 312 8.0351 0.00000 313 8.0578 0.00000 314 8.1027 0.00000 315 8.1487 0.00000 316 8.1590 0.00000 317 8.1632 0.00000 318 8.1786 0.00000 319 8.2052 0.00000 320 8.2704 0.00000 321 8.2727 0.00000 322 8.2828 0.00000 323 8.3318 0.00000 324 8.4286 0.00000 325 8.4327 0.00000 326 8.4354 0.00000 327 8.4863 0.00000 328 8.5023 0.00000 329 8.5298 0.00000 330 8.6190 0.00000 331 8.6687 0.00000 332 8.6709 0.00000 333 8.6891 0.00000 334 8.6999 0.00000 335 8.7276 0.00000 336 8.7718 0.00000 337 8.7940 0.00000 338 8.7993 0.00000 339 8.9265 0.00000 340 8.9288 0.00000 341 8.9310 0.00000 342 8.9606 0.00000 343 9.0060 0.00000 344 9.0085 0.00000 345 9.0210 0.00000 346 9.0454 0.00000 347 9.1219 0.00000 348 9.1601 0.00000 349 9.1841 0.00000 350 9.2113 0.00000 351 9.2303 0.00000 352 9.2525 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9727 2.00000 2 -27.9726 2.00000 3 -27.6511 2.00000 4 -27.6511 2.00000 5 -27.5485 2.00000 6 -27.5485 2.00000 7 -27.5421 2.00000 8 -27.5421 2.00000 9 -23.4665 2.00000 10 -23.4587 2.00000 11 -23.4010 2.00000 12 -23.3962 2.00000 13 -23.1259 2.00000 14 -23.1192 2.00000 15 -23.0648 2.00000 16 -23.0611 2.00000 17 -19.9910 2.00000 18 -19.9567 2.00000 19 -19.9331 2.00000 20 -19.8954 2.00000 21 -19.7692 2.00000 22 -19.7462 2.00000 23 -19.7324 2.00000 24 -19.7288 2.00000 25 -19.6811 2.00000 26 -19.6539 2.00000 27 -19.6310 2.00000 28 -19.6298 2.00000 29 -19.5553 2.00000 30 -19.5512 2.00000 31 -19.5449 2.00000 32 -19.5423 2.00000 33 -19.5311 2.00000 34 -19.5209 2.00000 35 -19.4876 2.00000 36 -19.4870 2.00000 37 -19.3027 2.00000 38 -19.2731 2.00000 39 -19.2289 2.00000 40 -19.2225 2.00000 41 -19.2183 2.00000 42 -19.2113 2.00000 43 -19.1895 2.00000 44 -19.1828 2.00000 45 -19.1765 2.00000 46 -19.1754 2.00000 47 -19.1097 2.00000 48 -19.1085 2.00000 49 -19.0826 2.00000 50 -19.0560 2.00000 51 -18.9673 2.00000 52 -18.9348 2.00000 53 -18.9299 2.00000 54 -18.9266 2.00000 55 -18.8844 2.00000 56 -18.8706 2.00000 57 -18.8685 2.00000 58 -18.8671 2.00000 59 -18.8327 2.00000 60 -18.8112 2.00000 61 -18.7760 2.00000 62 -18.7508 2.00000 63 -13.4249 2.00000 64 -13.4249 2.00000 65 -12.8487 2.00000 66 -12.8481 2.00000 67 -12.7929 2.00000 68 -12.7924 2.00000 69 -12.7093 2.00000 70 -12.7088 2.00000 71 -11.4862 2.00000 72 -11.4859 2.00000 73 -11.4786 2.00000 74 -11.4777 2.00000 75 -11.4472 2.00000 76 -11.4470 2.00000 77 -11.1861 2.00000 78 -11.1859 2.00000 79 -11.1630 2.00000 80 -11.1628 2.00000 81 -11.1519 2.00000 82 -11.1517 2.00000 83 -11.1283 2.00000 84 -11.1281 2.00000 85 -11.0968 2.00000 86 -11.0967 2.00000 87 -11.0664 2.00000 88 -11.0663 2.00000 89 -11.0443 2.00000 90 -11.0439 2.00000 91 -11.0392 2.00000 92 -11.0390 2.00000 93 -11.0279 2.00000 94 -11.0279 2.00000 95 -9.4664 2.00000 96 -9.3272 2.00000 97 -9.2605 2.00000 98 -9.1333 2.00000 99 -9.0183 2.00000 100 -8.8897 2.00000 101 -8.7974 2.00000 102 -8.6838 2.00000 103 -8.0548 2.00000 104 -7.9319 2.00000 105 -7.8653 2.00000 106 -7.7182 2.00000 107 -7.6917 2.00000 108 -7.6699 2.00000 109 -7.6172 2.00000 110 -7.6158 2.00000 111 -7.5560 2.00000 112 -7.5425 2.00000 113 -7.4666 2.00000 114 -7.4371 2.00000 115 -7.4284 2.00000 116 -7.4242 2.00000 117 -7.3818 2.00000 118 -7.3747 2.00000 119 -7.3134 2.00000 120 -7.3051 2.00000 121 -7.2530 2.00000 122 -7.2088 2.00000 123 -7.1563 2.00000 124 -7.0845 2.00000 125 -7.0142 2.00000 126 -7.0027 2.00000 127 -6.9732 2.00000 128 -6.9348 2.00000 129 -6.7393 2.00000 130 -6.7212 2.00000 131 -6.6876 2.00000 132 -6.6492 2.00000 133 -6.6094 2.00000 134 -6.5811 2.00000 135 -6.5535 2.00000 136 -6.5190 2.00000 137 -6.4243 2.00000 138 -6.3618 2.00000 139 -6.3451 2.00000 140 -6.2378 2.00000 141 -6.2280 2.00000 142 -6.2111 2.00000 143 -6.0902 2.00000 144 -6.0880 2.00000 145 -5.9546 2.00000 146 -5.9372 2.00000 147 -5.7483 2.00000 148 -5.7248 2.00000 149 -5.3295 2.00000 150 -5.3085 2.00000 151 -5.1890 2.00000 152 -5.1371 2.00000 153 -4.9048 2.00000 154 -4.8886 2.00000 155 -4.8487 2.00000 156 -4.7900 2.00000 157 -4.7615 2.00000 158 -4.7200 2.00000 159 -4.5920 2.00000 160 -4.5778 2.00000 161 -4.5384 2.00000 162 -4.5211 2.00000 163 -4.4344 2.00000 164 -4.4239 2.00000 165 -4.3287 2.00000 166 -4.3284 2.00000 167 -4.1540 2.00000 168 -4.1286 2.00000 169 -3.8299 2.00000 170 -3.7731 2.00000 171 -3.7208 2.00000 172 -3.6943 2.00000 173 -3.6386 2.00000 174 -3.6062 2.00000 175 -3.5662 2.00000 176 -3.5296 2.00000 177 -3.4714 2.00000 178 -3.4575 2.00000 179 -3.4138 2.00000 180 -3.3870 2.00000 181 -3.2708 2.00000 182 -3.2620 2.00000 183 -3.2354 2.00000 184 -3.2351 2.00000 185 -3.1919 2.00000 186 -3.1811 2.00000 187 -3.1745 2.00000 188 -3.1713 2.00000 189 -3.1351 2.00000 190 -3.1071 2.00000 191 -3.0710 2.00000 192 -2.9884 2.00000 193 -2.9820 2.00000 194 -2.9539 2.00000 195 -2.9266 2.00000 196 -2.8992 2.00000 197 -2.8776 2.00000 198 -2.8347 2.00000 199 -2.8051 2.00000 200 -2.7449 2.00000 201 -2.7148 2.00000 202 -2.7052 2.00000 203 -2.5845 2.00000 204 -2.5698 2.00000 205 -2.5561 2.00000 206 -2.5444 2.00000 207 -2.5271 2.00000 208 -2.5114 2.00000 209 -2.4243 2.00000 210 -2.3887 2.00000 211 -2.3139 2.00000 212 -2.3129 2.00000 213 -2.2542 2.00000 214 -2.2491 2.00000 215 -2.2174 2.00000 216 -2.2051 2.00000 217 -2.1641 2.00000 218 -2.1312 2.00000 219 -2.1209 2.00000 220 -1.9933 2.00000 221 -1.9843 2.00000 222 -1.9451 2.00000 223 -1.9061 2.00000 224 -1.7802 2.00000 225 -1.7786 2.00000 226 -1.7669 2.00000 227 -1.7247 2.00000 228 -1.7148 2.00000 229 -1.5778 2.00000 230 -1.5757 2.00000 231 -1.5328 2.00000 232 -1.5280 2.00000 233 -1.5121 2.00000 234 -1.4585 2.00000 235 -1.4055 2.00000 236 -1.3995 2.00000 237 -1.3279 2.00000 238 -1.2779 2.00000 239 -1.2758 2.00000 240 -1.2122 2.00000 241 -1.2107 2.00000 242 -1.1892 2.00000 243 -1.1775 2.00000 244 -1.1618 2.00000 245 -1.1322 2.00000 246 -1.1118 2.00000 247 -1.1037 2.00000 248 -1.0788 2.00000 249 -1.0414 2.00000 250 -1.0177 2.00000 251 -1.0131 2.00000 252 -1.0046 2.00000 253 -0.9861 2.00000 254 -0.9651 2.00000 255 -0.9313 2.00000 256 -0.9284 2.00000 257 -0.9144 2.00000 258 -0.8969 2.00000 259 -0.8809 2.00000 260 -0.8606 2.00000 261 -0.8539 2.00000 262 -0.8294 2.00000 263 -0.8176 2.00000 264 -0.7915 2.00000 265 -0.7906 2.00000 266 -0.7750 2.00000 267 -0.7714 2.00000 268 -0.7529 2.00000 269 -0.7225 2.00000 270 -0.7183 2.00000 271 -0.6867 2.00000 272 -0.6536 2.00000 273 -0.6535 2.00000 274 -0.6256 2.00000 275 -0.5795 2.00000 276 -0.5674 2.00000 277 -0.5597 2.00000 278 -0.4974 2.00000 279 -0.3673 2.00000 280 -0.3573 2.00000 281 5.0149 0.00000 282 5.1783 0.00000 283 6.1060 0.00000 284 6.2000 0.00000 285 6.4305 0.00000 286 6.6193 0.00000 287 6.6486 0.00000 288 6.7694 0.00000 289 6.9181 0.00000 290 7.0236 0.00000 291 7.1150 0.00000 292 7.2045 0.00000 293 7.2776 0.00000 294 7.3036 0.00000 295 7.3134 0.00000 296 7.3642 0.00000 297 7.3900 0.00000 298 7.5095 0.00000 299 7.5618 0.00000 300 7.5629 0.00000 301 7.6344 0.00000 302 7.6411 0.00000 303 7.7193 0.00000 304 7.7614 0.00000 305 7.7892 0.00000 306 7.7944 0.00000 307 7.8798 0.00000 308 7.9143 0.00000 309 7.9170 0.00000 310 7.9483 0.00000 311 7.9652 0.00000 312 8.0071 0.00000 313 8.0528 0.00000 314 8.0574 0.00000 315 8.0782 0.00000 316 8.1059 0.00000 317 8.1513 0.00000 318 8.2069 0.00000 319 8.2150 0.00000 320 8.2491 0.00000 321 8.3190 0.00000 322 8.3312 0.00000 323 8.3620 0.00000 324 8.4028 0.00000 325 8.4378 0.00000 326 8.4696 0.00000 327 8.4956 0.00000 328 8.5009 0.00000 329 8.5367 0.00000 330 8.5429 0.00000 331 8.5673 0.00000 332 8.6474 0.00000 333 8.6548 0.00000 334 8.7048 0.00000 335 8.7276 0.00000 336 8.7931 0.00000 337 8.7962 0.00000 338 8.8492 0.00000 339 8.8597 0.00000 340 8.9341 0.00000 341 8.9494 0.00000 342 8.9874 0.00000 343 8.9911 0.00000 344 9.0253 0.00000 345 9.0263 0.00000 346 9.0429 0.00000 347 9.1384 0.00000 348 9.1803 0.00000 349 9.1901 0.00000 350 9.2080 0.00000 351 9.2202 0.00000 352 9.2445 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9727 2.00000 2 -27.9727 2.00000 3 -27.6511 2.00000 4 -27.6511 2.00000 5 -27.5485 2.00000 6 -27.5485 2.00000 7 -27.5422 2.00000 8 -27.5421 2.00000 9 -23.4657 2.00000 10 -23.4595 2.00000 11 -23.4019 2.00000 12 -23.3953 2.00000 13 -23.1265 2.00000 14 -23.1187 2.00000 15 -23.0643 2.00000 16 -23.0617 2.00000 17 -19.9916 2.00000 18 -19.9561 2.00000 19 -19.9334 2.00000 20 -19.8950 2.00000 21 -19.7658 2.00000 22 -19.7466 2.00000 23 -19.7337 2.00000 24 -19.7313 2.00000 25 -19.6815 2.00000 26 -19.6523 2.00000 27 -19.6329 2.00000 28 -19.6309 2.00000 29 -19.5535 2.00000 30 -19.5515 2.00000 31 -19.5499 2.00000 32 -19.5347 2.00000 33 -19.5317 2.00000 34 -19.5235 2.00000 35 -19.4871 2.00000 36 -19.4871 2.00000 37 -19.2989 2.00000 38 -19.2756 2.00000 39 -19.2346 2.00000 40 -19.2248 2.00000 41 -19.2137 2.00000 42 -19.2126 2.00000 43 -19.1914 2.00000 44 -19.1788 2.00000 45 -19.1780 2.00000 46 -19.1750 2.00000 47 -19.1135 2.00000 48 -19.0999 2.00000 49 -19.0779 2.00000 50 -19.0636 2.00000 51 -18.9679 2.00000 52 -18.9341 2.00000 53 -18.9300 2.00000 54 -18.9273 2.00000 55 -18.8851 2.00000 56 -18.8699 2.00000 57 -18.8686 2.00000 58 -18.8666 2.00000 59 -18.8326 2.00000 60 -18.8112 2.00000 61 -18.7762 2.00000 62 -18.7509 2.00000 63 -13.4257 2.00000 64 -13.4242 2.00000 65 -12.8511 2.00000 66 -12.8458 2.00000 67 -12.7937 2.00000 68 -12.7913 2.00000 69 -12.7109 2.00000 70 -12.7074 2.00000 71 -11.4866 2.00000 72 -11.4857 2.00000 73 -11.4784 2.00000 74 -11.4778 2.00000 75 -11.4472 2.00000 76 -11.4469 2.00000 77 -11.1878 2.00000 78 -11.1837 2.00000 79 -11.1629 2.00000 80 -11.1592 2.00000 81 -11.1563 2.00000 82 -11.1527 2.00000 83 -11.1310 2.00000 84 -11.1238 2.00000 85 -11.0989 2.00000 86 -11.0961 2.00000 87 -11.0686 2.00000 88 -11.0642 2.00000 89 -11.0467 2.00000 90 -11.0407 2.00000 91 -11.0396 2.00000 92 -11.0388 2.00000 93 -11.0290 2.00000 94 -11.0271 2.00000 95 -9.4767 2.00000 96 -9.2949 2.00000 97 -9.2654 2.00000 98 -9.1163 2.00000 99 -9.0508 2.00000 100 -8.8739 2.00000 101 -8.8639 2.00000 102 -8.6279 2.00000 103 -8.0593 2.00000 104 -7.9206 2.00000 105 -7.8710 2.00000 106 -7.7224 2.00000 107 -7.7134 2.00000 108 -7.6667 2.00000 109 -7.6211 2.00000 110 -7.6100 2.00000 111 -7.5902 2.00000 112 -7.4776 2.00000 113 -7.4586 2.00000 114 -7.4490 2.00000 115 -7.4427 2.00000 116 -7.4124 2.00000 117 -7.3919 2.00000 118 -7.3500 2.00000 119 -7.3042 2.00000 120 -7.2937 2.00000 121 -7.2522 2.00000 122 -7.2424 2.00000 123 -7.1957 2.00000 124 -7.0866 2.00000 125 -7.0163 2.00000 126 -6.9738 2.00000 127 -6.9715 2.00000 128 -6.8887 2.00000 129 -6.8152 2.00000 130 -6.7588 2.00000 131 -6.6445 2.00000 132 -6.6332 2.00000 133 -6.6064 2.00000 134 -6.5688 2.00000 135 -6.5412 2.00000 136 -6.5319 2.00000 137 -6.4278 2.00000 138 -6.3621 2.00000 139 -6.3601 2.00000 140 -6.2336 2.00000 141 -6.2256 2.00000 142 -6.2038 2.00000 143 -6.1000 2.00000 144 -6.0817 2.00000 145 -5.9648 2.00000 146 -5.9244 2.00000 147 -5.7391 2.00000 148 -5.7350 2.00000 149 -5.3560 2.00000 150 -5.2603 2.00000 151 -5.2133 2.00000 152 -5.1332 2.00000 153 -4.9293 2.00000 154 -4.8938 2.00000 155 -4.8048 2.00000 156 -4.7899 2.00000 157 -4.7763 2.00000 158 -4.6767 2.00000 159 -4.6460 2.00000 160 -4.5671 2.00000 161 -4.5205 2.00000 162 -4.5093 2.00000 163 -4.5047 2.00000 164 -4.3676 2.00000 165 -4.3442 2.00000 166 -4.3354 2.00000 167 -4.1595 2.00000 168 -4.1234 2.00000 169 -3.8447 2.00000 170 -3.7478 2.00000 171 -3.7434 2.00000 172 -3.6891 2.00000 173 -3.6372 2.00000 174 -3.6290 2.00000 175 -3.5301 2.00000 176 -3.5120 2.00000 177 -3.5033 2.00000 178 -3.4259 2.00000 179 -3.4138 2.00000 180 -3.4098 2.00000 181 -3.2981 2.00000 182 -3.2731 2.00000 183 -3.2361 2.00000 184 -3.2294 2.00000 185 -3.2024 2.00000 186 -3.1785 2.00000 187 -3.1656 2.00000 188 -3.1571 2.00000 189 -3.1103 2.00000 190 -3.1040 2.00000 191 -3.0777 2.00000 192 -3.0124 2.00000 193 -2.9975 2.00000 194 -2.9416 2.00000 195 -2.9149 2.00000 196 -2.8878 2.00000 197 -2.8693 2.00000 198 -2.8224 2.00000 199 -2.7921 2.00000 200 -2.7419 2.00000 201 -2.7335 2.00000 202 -2.6843 2.00000 203 -2.5869 2.00000 204 -2.5807 2.00000 205 -2.5621 2.00000 206 -2.5503 2.00000 207 -2.5360 2.00000 208 -2.4941 2.00000 209 -2.4354 2.00000 210 -2.3878 2.00000 211 -2.3363 2.00000 212 -2.2805 2.00000 213 -2.2608 2.00000 214 -2.2506 2.00000 215 -2.2085 2.00000 216 -2.2042 2.00000 217 -2.1953 2.00000 218 -2.1158 2.00000 219 -2.0710 2.00000 220 -2.0147 2.00000 221 -1.9757 2.00000 222 -1.9542 2.00000 223 -1.9207 2.00000 224 -1.7925 2.00000 225 -1.7659 2.00000 226 -1.7655 2.00000 227 -1.7653 2.00000 228 -1.7000 2.00000 229 -1.5839 2.00000 230 -1.5609 2.00000 231 -1.5352 2.00000 232 -1.5186 2.00000 233 -1.5157 2.00000 234 -1.4534 2.00000 235 -1.4046 2.00000 236 -1.3941 2.00000 237 -1.3362 2.00000 238 -1.2743 2.00000 239 -1.2708 2.00000 240 -1.2467 2.00000 241 -1.2219 2.00000 242 -1.1904 2.00000 243 -1.1711 2.00000 244 -1.1683 2.00000 245 -1.1240 2.00000 246 -1.1119 2.00000 247 -1.0713 2.00000 248 -1.0664 2.00000 249 -1.0608 2.00000 250 -1.0420 2.00000 251 -1.0092 2.00000 252 -0.9970 2.00000 253 -0.9701 2.00000 254 -0.9508 2.00000 255 -0.9505 2.00000 256 -0.9146 2.00000 257 -0.9059 2.00000 258 -0.8862 2.00000 259 -0.8822 2.00000 260 -0.8810 2.00000 261 -0.8671 2.00000 262 -0.8468 2.00000 263 -0.8324 2.00000 264 -0.8004 2.00000 265 -0.7816 2.00000 266 -0.7807 2.00000 267 -0.7674 2.00000 268 -0.7258 2.00000 269 -0.7160 2.00000 270 -0.6977 2.00000 271 -0.6863 2.00000 272 -0.6723 2.00000 273 -0.6572 2.00000 274 -0.6251 2.00000 275 -0.5916 2.00000 276 -0.5672 2.00000 277 -0.5615 2.00000 278 -0.4985 2.00000 279 -0.3636 2.00000 280 -0.3510 2.00000 281 5.1992 0.00000 282 5.4043 0.00000 283 5.4424 0.00000 284 5.9848 0.00000 285 6.5597 0.00000 286 6.6548 0.00000 287 6.8674 0.00000 288 6.9363 0.00000 289 6.9726 0.00000 290 7.0882 0.00000 291 7.1226 0.00000 292 7.1480 0.00000 293 7.2845 0.00000 294 7.3564 0.00000 295 7.3738 0.00000 296 7.3772 0.00000 297 7.3986 0.00000 298 7.4432 0.00000 299 7.4491 0.00000 300 7.5441 0.00000 301 7.5906 0.00000 302 7.7357 0.00000 303 7.7436 0.00000 304 7.7716 0.00000 305 7.8023 0.00000 306 7.8403 0.00000 307 7.8608 0.00000 308 7.9005 0.00000 309 7.9025 0.00000 310 7.9457 0.00000 311 7.9930 0.00000 312 7.9994 0.00000 313 8.0289 0.00000 314 8.0552 0.00000 315 8.0808 0.00000 316 8.0845 0.00000 317 8.1380 0.00000 318 8.1501 0.00000 319 8.1795 0.00000 320 8.2456 0.00000 321 8.2474 0.00000 322 8.2759 0.00000 323 8.3987 0.00000 324 8.4008 0.00000 325 8.4363 0.00000 326 8.4672 0.00000 327 8.5006 0.00000 328 8.5164 0.00000 329 8.5628 0.00000 330 8.5848 0.00000 331 8.6400 0.00000 332 8.6961 0.00000 333 8.7003 0.00000 334 8.7282 0.00000 335 8.7430 0.00000 336 8.7709 0.00000 337 8.7937 0.00000 338 8.7942 0.00000 339 8.8271 0.00000 340 8.8432 0.00000 341 8.9050 0.00000 342 8.9186 0.00000 343 8.9308 0.00000 344 9.0246 0.00000 345 9.0589 0.00000 346 9.0599 0.00000 347 9.0689 0.00000 348 9.1032 0.00000 349 9.1487 0.00000 350 9.1852 0.00000 351 9.2412 0.00000 352 9.2447 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9727 2.00000 2 -27.9726 2.00000 3 -27.6511 2.00000 4 -27.6511 2.00000 5 -27.5485 2.00000 6 -27.5485 2.00000 7 -27.5422 2.00000 8 -27.5421 2.00000 9 -23.4670 2.00000 10 -23.4576 2.00000 11 -23.4000 2.00000 12 -23.3969 2.00000 13 -23.1257 2.00000 14 -23.1201 2.00000 15 -23.0655 2.00000 16 -23.0606 2.00000 17 -19.9997 2.00000 18 -19.9673 2.00000 19 -19.9260 2.00000 20 -19.8835 2.00000 21 -19.7650 2.00000 22 -19.7571 2.00000 23 -19.7265 2.00000 24 -19.7251 2.00000 25 -19.6749 2.00000 26 -19.6600 2.00000 27 -19.6294 2.00000 28 -19.6269 2.00000 29 -19.5683 2.00000 30 -19.5587 2.00000 31 -19.5466 2.00000 32 -19.5457 2.00000 33 -19.5277 2.00000 34 -19.4990 2.00000 35 -19.4913 2.00000 36 -19.4850 2.00000 37 -19.3009 2.00000 38 -19.2692 2.00000 39 -19.2245 2.00000 40 -19.2243 2.00000 41 -19.2181 2.00000 42 -19.2096 2.00000 43 -19.1891 2.00000 44 -19.1881 2.00000 45 -19.1750 2.00000 46 -19.1669 2.00000 47 -19.1109 2.00000 48 -19.1034 2.00000 49 -19.0981 2.00000 50 -19.0548 2.00000 51 -18.9665 2.00000 52 -18.9375 2.00000 53 -18.9301 2.00000 54 -18.9291 2.00000 55 -18.8840 2.00000 56 -18.8722 2.00000 57 -18.8712 2.00000 58 -18.8683 2.00000 59 -18.8320 2.00000 60 -18.8102 2.00000 61 -18.7758 2.00000 62 -18.7508 2.00000 63 -13.4280 2.00000 64 -13.4276 2.00000 65 -12.8532 2.00000 66 -12.8477 2.00000 67 -12.7844 2.00000 68 -12.7831 2.00000 69 -12.7111 2.00000 70 -12.7067 2.00000 71 -11.4871 2.00000 72 -11.4864 2.00000 73 -11.4794 2.00000 74 -11.4774 2.00000 75 -11.4509 2.00000 76 -11.4503 2.00000 77 -11.1879 2.00000 78 -11.1835 2.00000 79 -11.1638 2.00000 80 -11.1586 2.00000 81 -11.1551 2.00000 82 -11.1531 2.00000 83 -11.1321 2.00000 84 -11.1251 2.00000 85 -11.0992 2.00000 86 -11.0949 2.00000 87 -11.0685 2.00000 88 -11.0641 2.00000 89 -11.0453 2.00000 90 -11.0415 2.00000 91 -11.0404 2.00000 92 -11.0393 2.00000 93 -11.0293 2.00000 94 -11.0265 2.00000 95 -9.4346 2.00000 96 -9.2442 2.00000 97 -9.2309 2.00000 98 -9.1110 2.00000 99 -9.0461 2.00000 100 -8.9079 2.00000 101 -8.9012 2.00000 102 -8.7416 2.00000 103 -8.0310 2.00000 104 -7.9608 2.00000 105 -7.9224 2.00000 106 -7.7048 2.00000 107 -7.6997 2.00000 108 -7.6931 2.00000 109 -7.6243 2.00000 110 -7.5896 2.00000 111 -7.5797 2.00000 112 -7.4986 2.00000 113 -7.4846 2.00000 114 -7.4504 2.00000 115 -7.4395 2.00000 116 -7.4199 2.00000 117 -7.3968 2.00000 118 -7.3368 2.00000 119 -7.3057 2.00000 120 -7.3042 2.00000 121 -7.2745 2.00000 122 -7.1821 2.00000 123 -7.1628 2.00000 124 -7.0901 2.00000 125 -7.0487 2.00000 126 -6.9424 2.00000 127 -6.9084 2.00000 128 -6.8959 2.00000 129 -6.7559 2.00000 130 -6.7208 2.00000 131 -6.6945 2.00000 132 -6.6495 2.00000 133 -6.5881 2.00000 134 -6.5812 2.00000 135 -6.5537 2.00000 136 -6.5142 2.00000 137 -6.3977 2.00000 138 -6.3472 2.00000 139 -6.2955 2.00000 140 -6.2795 2.00000 141 -6.2728 2.00000 142 -6.1625 2.00000 143 -6.1416 2.00000 144 -6.1328 2.00000 145 -5.9542 2.00000 146 -5.9358 2.00000 147 -5.7522 2.00000 148 -5.7117 2.00000 149 -5.3488 2.00000 150 -5.2728 2.00000 151 -5.1440 2.00000 152 -5.1223 2.00000 153 -4.9682 2.00000 154 -4.8758 2.00000 155 -4.8187 2.00000 156 -4.8162 2.00000 157 -4.7934 2.00000 158 -4.6584 2.00000 159 -4.6268 2.00000 160 -4.5907 2.00000 161 -4.5605 2.00000 162 -4.5371 2.00000 163 -4.4601 2.00000 164 -4.3632 2.00000 165 -4.3208 2.00000 166 -4.2865 2.00000 167 -4.2311 2.00000 168 -4.2067 2.00000 169 -3.8167 2.00000 170 -3.8011 2.00000 171 -3.7715 2.00000 172 -3.6503 2.00000 173 -3.6075 2.00000 174 -3.5689 2.00000 175 -3.4998 2.00000 176 -3.4695 2.00000 177 -3.4122 2.00000 178 -3.3622 2.00000 179 -3.3600 2.00000 180 -3.3185 2.00000 181 -3.3142 2.00000 182 -3.2630 2.00000 183 -3.2163 2.00000 184 -3.2130 2.00000 185 -3.1904 2.00000 186 -3.1888 2.00000 187 -3.1549 2.00000 188 -3.1501 2.00000 189 -3.1280 2.00000 190 -3.1128 2.00000 191 -3.0790 2.00000 192 -3.0586 2.00000 193 -3.0393 2.00000 194 -2.9779 2.00000 195 -2.9512 2.00000 196 -2.9184 2.00000 197 -2.9031 2.00000 198 -2.8728 2.00000 199 -2.8127 2.00000 200 -2.7821 2.00000 201 -2.7429 2.00000 202 -2.6703 2.00000 203 -2.6372 2.00000 204 -2.6180 2.00000 205 -2.6170 2.00000 206 -2.6064 2.00000 207 -2.5418 2.00000 208 -2.5288 2.00000 209 -2.4076 2.00000 210 -2.3961 2.00000 211 -2.3260 2.00000 212 -2.3002 2.00000 213 -2.2479 2.00000 214 -2.2413 2.00000 215 -2.2042 2.00000 216 -2.1936 2.00000 217 -2.1489 2.00000 218 -2.0189 2.00000 219 -2.0108 2.00000 220 -2.0075 2.00000 221 -1.9727 2.00000 222 -1.9452 2.00000 223 -1.8833 2.00000 224 -1.7937 2.00000 225 -1.7606 2.00000 226 -1.7542 2.00000 227 -1.7426 2.00000 228 -1.7354 2.00000 229 -1.5560 2.00000 230 -1.5515 2.00000 231 -1.5330 2.00000 232 -1.5285 2.00000 233 -1.5146 2.00000 234 -1.4776 2.00000 235 -1.4300 2.00000 236 -1.4074 2.00000 237 -1.3239 2.00000 238 -1.3064 2.00000 239 -1.2712 2.00000 240 -1.2179 2.00000 241 -1.1965 2.00000 242 -1.1794 2.00000 243 -1.1736 2.00000 244 -1.1700 2.00000 245 -1.1439 2.00000 246 -1.1064 2.00000 247 -1.0778 2.00000 248 -1.0542 2.00000 249 -1.0401 2.00000 250 -1.0374 2.00000 251 -1.0026 2.00000 252 -0.9944 2.00000 253 -0.9670 2.00000 254 -0.9542 2.00000 255 -0.9396 2.00000 256 -0.9198 2.00000 257 -0.9110 2.00000 258 -0.9039 2.00000 259 -0.8925 2.00000 260 -0.8870 2.00000 261 -0.8696 2.00000 262 -0.8611 2.00000 263 -0.8460 2.00000 264 -0.8234 2.00000 265 -0.8041 2.00000 266 -0.7951 2.00000 267 -0.7511 2.00000 268 -0.7504 2.00000 269 -0.7324 2.00000 270 -0.7209 2.00000 271 -0.7137 2.00000 272 -0.6582 2.00000 273 -0.6551 2.00000 274 -0.6433 2.00000 275 -0.5786 2.00000 276 -0.5766 2.00000 277 -0.5521 2.00000 278 -0.5456 2.00000 279 -0.3629 2.00000 280 -0.3378 2.00000 281 5.2366 0.00000 282 5.4598 0.00000 283 6.2238 0.00000 284 6.2320 0.00000 285 6.3520 0.00000 286 6.4509 0.00000 287 6.5875 0.00000 288 6.7878 0.00000 289 6.8009 0.00000 290 6.8734 0.00000 291 7.0290 0.00000 292 7.0652 0.00000 293 7.1190 0.00000 294 7.1537 0.00000 295 7.2790 0.00000 296 7.3319 0.00000 297 7.3349 0.00000 298 7.3389 0.00000 299 7.3684 0.00000 300 7.6104 0.00000 301 7.6115 0.00000 302 7.6326 0.00000 303 7.7233 0.00000 304 7.7747 0.00000 305 7.7797 0.00000 306 7.8273 0.00000 307 7.8737 0.00000 308 7.9358 0.00000 309 7.9582 0.00000 310 8.0392 0.00000 311 8.0417 0.00000 312 8.0602 0.00000 313 8.0674 0.00000 314 8.0829 0.00000 315 8.1245 0.00000 316 8.1952 0.00000 317 8.2213 0.00000 318 8.2425 0.00000 319 8.2514 0.00000 320 8.2914 0.00000 321 8.3342 0.00000 322 8.4063 0.00000 323 8.4072 0.00000 324 8.4282 0.00000 325 8.4843 0.00000 326 8.5092 0.00000 327 8.5410 0.00000 328 8.5695 0.00000 329 8.5726 0.00000 330 8.5834 0.00000 331 8.5957 0.00000 332 8.7507 0.00000 333 8.7629 0.00000 334 8.7660 0.00000 335 8.7915 0.00000 336 8.8014 0.00000 337 8.8299 0.00000 338 8.8788 0.00000 339 8.8956 0.00000 340 8.9037 0.00000 341 8.9084 0.00000 342 8.9399 0.00000 343 8.9763 0.00000 344 8.9848 0.00000 345 9.0766 0.00000 346 9.0794 0.00000 347 9.1054 0.00000 348 9.1166 0.00000 349 9.1183 0.00000 350 9.1265 0.00000 351 9.2271 0.00000 352 9.2820 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9727 2.00000 2 -27.9727 2.00000 3 -27.6511 2.00000 4 -27.6511 2.00000 5 -27.5485 2.00000 6 -27.5485 2.00000 7 -27.5421 2.00000 8 -27.5421 2.00000 9 -23.4662 2.00000 10 -23.4584 2.00000 11 -23.4009 2.00000 12 -23.3960 2.00000 13 -23.1262 2.00000 14 -23.1196 2.00000 15 -23.0650 2.00000 16 -23.0612 2.00000 17 -19.9996 2.00000 18 -19.9677 2.00000 19 -19.9260 2.00000 20 -19.8841 2.00000 21 -19.7618 2.00000 22 -19.7558 2.00000 23 -19.7295 2.00000 24 -19.7274 2.00000 25 -19.6734 2.00000 26 -19.6605 2.00000 27 -19.6305 2.00000 28 -19.6286 2.00000 29 -19.5654 2.00000 30 -19.5601 2.00000 31 -19.5469 2.00000 32 -19.5465 2.00000 33 -19.5258 2.00000 34 -19.5035 2.00000 35 -19.4884 2.00000 36 -19.4846 2.00000 37 -19.2974 2.00000 38 -19.2726 2.00000 39 -19.2288 2.00000 40 -19.2211 2.00000 41 -19.2180 2.00000 42 -19.2112 2.00000 43 -19.1908 2.00000 44 -19.1865 2.00000 45 -19.1749 2.00000 46 -19.1676 2.00000 47 -19.1088 2.00000 48 -19.1063 2.00000 49 -19.0884 2.00000 50 -19.0607 2.00000 51 -18.9678 2.00000 52 -18.9376 2.00000 53 -18.9294 2.00000 54 -18.9293 2.00000 55 -18.8846 2.00000 56 -18.8729 2.00000 57 -18.8707 2.00000 58 -18.8672 2.00000 59 -18.8320 2.00000 60 -18.8104 2.00000 61 -18.7759 2.00000 62 -18.7510 2.00000 63 -13.4280 2.00000 64 -13.4276 2.00000 65 -12.8507 2.00000 66 -12.8504 2.00000 67 -12.7840 2.00000 68 -12.7835 2.00000 69 -12.7088 2.00000 70 -12.7087 2.00000 71 -11.4871 2.00000 72 -11.4867 2.00000 73 -11.4788 2.00000 74 -11.4780 2.00000 75 -11.4508 2.00000 76 -11.4505 2.00000 77 -11.1860 2.00000 78 -11.1860 2.00000 79 -11.1632 2.00000 80 -11.1628 2.00000 81 -11.1520 2.00000 82 -11.1517 2.00000 83 -11.1295 2.00000 84 -11.1294 2.00000 85 -11.0967 2.00000 86 -11.0967 2.00000 87 -11.0663 2.00000 88 -11.0662 2.00000 89 -11.0437 2.00000 90 -11.0434 2.00000 91 -11.0401 2.00000 92 -11.0399 2.00000 93 -11.0278 2.00000 94 -11.0277 2.00000 95 -9.4352 2.00000 96 -9.2432 2.00000 97 -9.2283 2.00000 98 -9.1041 2.00000 99 -9.0490 2.00000 100 -8.9181 2.00000 101 -8.9022 2.00000 102 -8.7373 2.00000 103 -8.0298 2.00000 104 -7.9632 2.00000 105 -7.9204 2.00000 106 -7.7134 2.00000 107 -7.7094 2.00000 108 -7.6689 2.00000 109 -7.6276 2.00000 110 -7.5795 2.00000 111 -7.5672 2.00000 112 -7.5617 2.00000 113 -7.4965 2.00000 114 -7.4384 2.00000 115 -7.4165 2.00000 116 -7.3958 2.00000 117 -7.3768 2.00000 118 -7.3623 2.00000 119 -7.2962 2.00000 120 -7.2914 2.00000 121 -7.2761 2.00000 122 -7.1878 2.00000 123 -7.1757 2.00000 124 -7.0888 2.00000 125 -7.0635 2.00000 126 -6.9348 2.00000 127 -6.8984 2.00000 128 -6.8931 2.00000 129 -6.7596 2.00000 130 -6.7370 2.00000 131 -6.6977 2.00000 132 -6.6766 2.00000 133 -6.5771 2.00000 134 -6.5550 2.00000 135 -6.5468 2.00000 136 -6.5442 2.00000 137 -6.3801 2.00000 138 -6.3103 2.00000 139 -6.3055 2.00000 140 -6.3015 2.00000 141 -6.2681 2.00000 142 -6.1547 2.00000 143 -6.1492 2.00000 144 -6.1418 2.00000 145 -5.9494 2.00000 146 -5.9388 2.00000 147 -5.7405 2.00000 148 -5.7244 2.00000 149 -5.3235 2.00000 150 -5.2829 2.00000 151 -5.1508 2.00000 152 -5.1417 2.00000 153 -4.9235 2.00000 154 -4.9205 2.00000 155 -4.8301 2.00000 156 -4.7950 2.00000 157 -4.7481 2.00000 158 -4.7215 2.00000 159 -4.5936 2.00000 160 -4.5755 2.00000 161 -4.5726 2.00000 162 -4.5467 2.00000 163 -4.4251 2.00000 164 -4.4151 2.00000 165 -4.3198 2.00000 166 -4.2931 2.00000 167 -4.2358 2.00000 168 -4.2016 2.00000 169 -3.8230 2.00000 170 -3.8045 2.00000 171 -3.7625 2.00000 172 -3.6345 2.00000 173 -3.5970 2.00000 174 -3.5916 2.00000 175 -3.5113 2.00000 176 -3.4548 2.00000 177 -3.3930 2.00000 178 -3.3540 2.00000 179 -3.3538 2.00000 180 -3.3471 2.00000 181 -3.3281 2.00000 182 -3.2492 2.00000 183 -3.2315 2.00000 184 -3.2179 2.00000 185 -3.1978 2.00000 186 -3.1804 2.00000 187 -3.1677 2.00000 188 -3.1325 2.00000 189 -3.1181 2.00000 190 -3.1028 2.00000 191 -3.0776 2.00000 192 -3.0561 2.00000 193 -3.0457 2.00000 194 -2.9522 2.00000 195 -2.9492 2.00000 196 -2.9265 2.00000 197 -2.8860 2.00000 198 -2.8625 2.00000 199 -2.7920 2.00000 200 -2.7859 2.00000 201 -2.7448 2.00000 202 -2.7359 2.00000 203 -2.6402 2.00000 204 -2.6364 2.00000 205 -2.6096 2.00000 206 -2.5853 2.00000 207 -2.5446 2.00000 208 -2.5371 2.00000 209 -2.4019 2.00000 210 -2.3698 2.00000 211 -2.3199 2.00000 212 -2.2980 2.00000 213 -2.2595 2.00000 214 -2.2511 2.00000 215 -2.1924 2.00000 216 -2.1813 2.00000 217 -2.1680 2.00000 218 -2.0399 2.00000 219 -2.0341 2.00000 220 -1.9727 2.00000 221 -1.9699 2.00000 222 -1.9469 2.00000 223 -1.8909 2.00000 224 -1.7902 2.00000 225 -1.7706 2.00000 226 -1.7608 2.00000 227 -1.7491 2.00000 228 -1.7392 2.00000 229 -1.5599 2.00000 230 -1.5438 2.00000 231 -1.5366 2.00000 232 -1.5268 2.00000 233 -1.4892 2.00000 234 -1.4744 2.00000 235 -1.4350 2.00000 236 -1.3982 2.00000 237 -1.3288 2.00000 238 -1.3181 2.00000 239 -1.2692 2.00000 240 -1.2147 2.00000 241 -1.1920 2.00000 242 -1.1869 2.00000 243 -1.1728 2.00000 244 -1.1717 2.00000 245 -1.1244 2.00000 246 -1.1227 2.00000 247 -1.0863 2.00000 248 -1.0451 2.00000 249 -1.0448 2.00000 250 -1.0214 2.00000 251 -1.0026 2.00000 252 -0.9986 2.00000 253 -0.9852 2.00000 254 -0.9784 2.00000 255 -0.9525 2.00000 256 -0.9276 2.00000 257 -0.9001 2.00000 258 -0.8908 2.00000 259 -0.8892 2.00000 260 -0.8732 2.00000 261 -0.8606 2.00000 262 -0.8361 2.00000 263 -0.8177 2.00000 264 -0.8169 2.00000 265 -0.8007 2.00000 266 -0.7882 2.00000 267 -0.7852 2.00000 268 -0.7701 2.00000 269 -0.7232 2.00000 270 -0.7202 2.00000 271 -0.7052 2.00000 272 -0.6830 2.00000 273 -0.6524 2.00000 274 -0.6464 2.00000 275 -0.6094 2.00000 276 -0.5783 2.00000 277 -0.5667 2.00000 278 -0.4928 2.00000 279 -0.3629 2.00000 280 -0.3551 2.00000 281 5.4073 0.00000 282 5.6912 0.00000 283 5.8035 0.00000 284 5.8784 0.00000 285 6.4068 0.00000 286 6.4805 0.00000 287 6.6276 0.00000 288 6.7593 0.00000 289 6.7615 0.00000 290 6.9091 0.00000 291 7.0898 0.00000 292 7.0935 0.00000 293 7.1854 0.00000 294 7.2754 0.00000 295 7.3132 0.00000 296 7.3623 0.00000 297 7.3711 0.00000 298 7.4587 0.00000 299 7.5180 0.00000 300 7.5232 0.00000 301 7.5931 0.00000 302 7.6358 0.00000 303 7.6574 0.00000 304 7.7901 0.00000 305 7.8245 0.00000 306 7.8358 0.00000 307 7.8947 0.00000 308 7.9164 0.00000 309 7.9221 0.00000 310 7.9609 0.00000 311 8.0319 0.00000 312 8.0435 0.00000 313 8.0659 0.00000 314 8.1072 0.00000 315 8.1303 0.00000 316 8.1731 0.00000 317 8.2047 0.00000 318 8.2151 0.00000 319 8.2515 0.00000 320 8.2618 0.00000 321 8.3712 0.00000 322 8.3819 0.00000 323 8.4080 0.00000 324 8.4308 0.00000 325 8.4780 0.00000 326 8.4814 0.00000 327 8.5076 0.00000 328 8.5260 0.00000 329 8.5507 0.00000 330 8.5764 0.00000 331 8.6388 0.00000 332 8.6427 0.00000 333 8.6690 0.00000 334 8.7136 0.00000 335 8.7690 0.00000 336 8.7973 0.00000 337 8.8080 0.00000 338 8.8170 0.00000 339 8.8581 0.00000 340 8.9194 0.00000 341 8.9349 0.00000 342 8.9936 0.00000 343 9.0469 0.00000 344 9.0517 0.00000 345 9.1058 0.00000 346 9.1072 0.00000 347 9.1556 0.00000 348 9.1557 0.00000 349 9.1734 0.00000 350 9.1844 0.00000 351 9.1941 0.00000 352 9.2778 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9727 2.00000 2 -27.9727 2.00000 3 -27.6511 2.00000 4 -27.6511 2.00000 5 -27.5485 2.00000 6 -27.5485 2.00000 7 -27.5422 2.00000 8 -27.5421 2.00000 9 -23.4654 2.00000 10 -23.4592 2.00000 11 -23.4018 2.00000 12 -23.3952 2.00000 13 -23.1268 2.00000 14 -23.1190 2.00000 15 -23.0645 2.00000 16 -23.0618 2.00000 17 -20.0001 2.00000 18 -19.9670 2.00000 19 -19.9264 2.00000 20 -19.8834 2.00000 21 -19.7583 2.00000 22 -19.7568 2.00000 23 -19.7332 2.00000 24 -19.7285 2.00000 25 -19.6699 2.00000 26 -19.6608 2.00000 27 -19.6307 2.00000 28 -19.6303 2.00000 29 -19.5662 2.00000 30 -19.5595 2.00000 31 -19.5503 2.00000 32 -19.5424 2.00000 33 -19.5248 2.00000 34 -19.5073 2.00000 35 -19.4884 2.00000 36 -19.4822 2.00000 37 -19.2933 2.00000 38 -19.2750 2.00000 39 -19.2346 2.00000 40 -19.2225 2.00000 41 -19.2137 2.00000 42 -19.2121 2.00000 43 -19.1928 2.00000 44 -19.1835 2.00000 45 -19.1753 2.00000 46 -19.1690 2.00000 47 -19.1129 2.00000 48 -19.0958 2.00000 49 -19.0857 2.00000 50 -19.0665 2.00000 51 -18.9674 2.00000 52 -18.9377 2.00000 53 -18.9301 2.00000 54 -18.9300 2.00000 55 -18.8854 2.00000 56 -18.8737 2.00000 57 -18.8694 2.00000 58 -18.8665 2.00000 59 -18.8318 2.00000 60 -18.8105 2.00000 61 -18.7760 2.00000 62 -18.7511 2.00000 63 -13.4284 2.00000 64 -13.4273 2.00000 65 -12.8529 2.00000 66 -12.8481 2.00000 67 -12.7850 2.00000 68 -12.7822 2.00000 69 -12.7111 2.00000 70 -12.7064 2.00000 71 -11.4871 2.00000 72 -11.4868 2.00000 73 -11.4802 2.00000 74 -11.4766 2.00000 75 -11.4507 2.00000 76 -11.4505 2.00000 77 -11.1878 2.00000 78 -11.1837 2.00000 79 -11.1634 2.00000 80 -11.1594 2.00000 81 -11.1559 2.00000 82 -11.1526 2.00000 83 -11.1329 2.00000 84 -11.1245 2.00000 85 -11.0988 2.00000 86 -11.0959 2.00000 87 -11.0689 2.00000 88 -11.0636 2.00000 89 -11.0456 2.00000 90 -11.0411 2.00000 91 -11.0411 2.00000 92 -11.0391 2.00000 93 -11.0293 2.00000 94 -11.0263 2.00000 95 -9.4358 2.00000 96 -9.2406 2.00000 97 -9.2256 2.00000 98 -9.0953 2.00000 99 -9.0567 2.00000 100 -8.9195 2.00000 101 -8.9109 2.00000 102 -8.7323 2.00000 103 -8.0321 2.00000 104 -7.9609 2.00000 105 -7.9191 2.00000 106 -7.7252 2.00000 107 -7.6922 2.00000 108 -7.6860 2.00000 109 -7.6239 2.00000 110 -7.6061 2.00000 111 -7.5720 2.00000 112 -7.4993 2.00000 113 -7.4966 2.00000 114 -7.4417 2.00000 115 -7.4387 2.00000 116 -7.4037 2.00000 117 -7.3903 2.00000 118 -7.3162 2.00000 119 -7.2940 2.00000 120 -7.2884 2.00000 121 -7.2868 2.00000 122 -7.2030 2.00000 123 -7.1792 2.00000 124 -7.1070 2.00000 125 -7.0459 2.00000 126 -6.9251 2.00000 127 -6.8921 2.00000 128 -6.8811 2.00000 129 -6.7790 2.00000 130 -6.7638 2.00000 131 -6.6861 2.00000 132 -6.6370 2.00000 133 -6.6189 2.00000 134 -6.6187 2.00000 135 -6.5243 2.00000 136 -6.5043 2.00000 137 -6.3605 2.00000 138 -6.3110 2.00000 139 -6.3082 2.00000 140 -6.3004 2.00000 141 -6.2671 2.00000 142 -6.1806 2.00000 143 -6.1408 2.00000 144 -6.1308 2.00000 145 -5.9646 2.00000 146 -5.9196 2.00000 147 -5.7393 2.00000 148 -5.7322 2.00000 149 -5.3348 2.00000 150 -5.2259 2.00000 151 -5.1912 2.00000 152 -5.1381 2.00000 153 -4.9440 2.00000 154 -4.9131 2.00000 155 -4.8310 2.00000 156 -4.8001 2.00000 157 -4.7801 2.00000 158 -4.6559 2.00000 159 -4.6095 2.00000 160 -4.5696 2.00000 161 -4.5617 2.00000 162 -4.5540 2.00000 163 -4.4654 2.00000 164 -4.4026 2.00000 165 -4.3142 2.00000 166 -4.3012 2.00000 167 -4.2302 2.00000 168 -4.2081 2.00000 169 -3.8159 2.00000 170 -3.8039 2.00000 171 -3.7761 2.00000 172 -3.6310 2.00000 173 -3.6180 2.00000 174 -3.5658 2.00000 175 -3.4881 2.00000 176 -3.4441 2.00000 177 -3.3865 2.00000 178 -3.3803 2.00000 179 -3.3482 2.00000 180 -3.3427 2.00000 181 -3.3225 2.00000 182 -3.2765 2.00000 183 -3.2353 2.00000 184 -3.2146 2.00000 185 -3.1775 2.00000 186 -3.1719 2.00000 187 -3.1652 2.00000 188 -3.1295 2.00000 189 -3.1129 2.00000 190 -3.0995 2.00000 191 -3.0873 2.00000 192 -3.0488 2.00000 193 -3.0440 2.00000 194 -2.9829 2.00000 195 -2.9585 2.00000 196 -2.9479 2.00000 197 -2.8840 2.00000 198 -2.8339 2.00000 199 -2.8051 2.00000 200 -2.7738 2.00000 201 -2.7360 2.00000 202 -2.7226 2.00000 203 -2.6408 2.00000 204 -2.6355 2.00000 205 -2.6201 2.00000 206 -2.5728 2.00000 207 -2.5406 2.00000 208 -2.5290 2.00000 209 -2.4387 2.00000 210 -2.3573 2.00000 211 -2.3094 2.00000 212 -2.2975 2.00000 213 -2.2705 2.00000 214 -2.2475 2.00000 215 -2.1989 2.00000 216 -2.1709 2.00000 217 -2.1673 2.00000 218 -2.0454 2.00000 219 -2.0038 2.00000 220 -2.0008 2.00000 221 -1.9706 2.00000 222 -1.9602 2.00000 223 -1.8945 2.00000 224 -1.7864 2.00000 225 -1.7848 2.00000 226 -1.7647 2.00000 227 -1.7559 2.00000 228 -1.7374 2.00000 229 -1.5558 2.00000 230 -1.5425 2.00000 231 -1.5340 2.00000 232 -1.5253 2.00000 233 -1.4752 2.00000 234 -1.4739 2.00000 235 -1.4260 2.00000 236 -1.3959 2.00000 237 -1.3306 2.00000 238 -1.3075 2.00000 239 -1.2595 2.00000 240 -1.2485 2.00000 241 -1.2148 2.00000 242 -1.2065 2.00000 243 -1.1729 2.00000 244 -1.1665 2.00000 245 -1.1417 2.00000 246 -1.1274 2.00000 247 -1.0700 2.00000 248 -1.0602 2.00000 249 -1.0377 2.00000 250 -1.0099 2.00000 251 -1.0006 2.00000 252 -1.0002 2.00000 253 -0.9506 2.00000 254 -0.9458 2.00000 255 -0.9259 2.00000 256 -0.9169 2.00000 257 -0.9159 2.00000 258 -0.9132 2.00000 259 -0.8882 2.00000 260 -0.8605 2.00000 261 -0.8579 2.00000 262 -0.8563 2.00000 263 -0.8550 2.00000 264 -0.8246 2.00000 265 -0.8104 2.00000 266 -0.7874 2.00000 267 -0.7564 2.00000 268 -0.7507 2.00000 269 -0.7283 2.00000 270 -0.7193 2.00000 271 -0.7064 2.00000 272 -0.6686 2.00000 273 -0.6543 2.00000 274 -0.6507 2.00000 275 -0.6297 2.00000 276 -0.6000 2.00000 277 -0.5581 2.00000 278 -0.4934 2.00000 279 -0.3556 2.00000 280 -0.3520 2.00000 281 5.4952 0.00000 282 5.7133 0.00000 283 5.9542 0.00000 284 6.0011 0.00000 285 6.0546 0.00000 286 6.2182 0.00000 287 6.3717 0.00000 288 6.7075 0.00000 289 6.9967 0.00000 290 7.0150 0.00000 291 7.1692 0.00000 292 7.2203 0.00000 293 7.2469 0.00000 294 7.3038 0.00000 295 7.3334 0.00000 296 7.3782 0.00000 297 7.4054 0.00000 298 7.4084 0.00000 299 7.4556 0.00000 300 7.5779 0.00000 301 7.6163 0.00000 302 7.6619 0.00000 303 7.7701 0.00000 304 7.7725 0.00000 305 7.7880 0.00000 306 7.8507 0.00000 307 7.8844 0.00000 308 7.8866 0.00000 309 7.9181 0.00000 310 7.9944 0.00000 311 8.0080 0.00000 312 8.0607 0.00000 313 8.0782 0.00000 314 8.1229 0.00000 315 8.1362 0.00000 316 8.1486 0.00000 317 8.1602 0.00000 318 8.2327 0.00000 319 8.2417 0.00000 320 8.2769 0.00000 321 8.3015 0.00000 322 8.3388 0.00000 323 8.3837 0.00000 324 8.3946 0.00000 325 8.4143 0.00000 326 8.4368 0.00000 327 8.4738 0.00000 328 8.5496 0.00000 329 8.5735 0.00000 330 8.6004 0.00000 331 8.6167 0.00000 332 8.6576 0.00000 333 8.7128 0.00000 334 8.7689 0.00000 335 8.7816 0.00000 336 8.7947 0.00000 337 8.8015 0.00000 338 8.8552 0.00000 339 8.8767 0.00000 340 8.8977 0.00000 341 8.9099 0.00000 342 8.9246 0.00000 343 8.9277 0.00000 344 9.0522 0.00000 345 9.0633 0.00000 346 9.1097 0.00000 347 9.1736 0.00000 348 9.2167 0.00000 349 9.2342 0.00000 350 9.2511 0.00000 351 9.2570 0.00000 352 9.2703 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.155 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.155 -2.163 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.722 0.000 -0.000 -16.476 0.000 -0.000 -0.001 -0.001 0.000 -16.725 0.001 0.000 -16.479 0.001 -0.001 -0.001 -0.000 0.001 -16.724 -0.000 0.001 -16.478 0.000 0.000 -16.476 0.000 -0.000 -16.227 0.000 -0.000 -0.001 -0.001 0.000 -16.479 0.001 0.000 -16.230 0.001 -0.001 -0.001 -0.000 0.001 -16.478 -0.000 0.001 -16.229 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.225 0.000 0.086 0.013 0.000 -0.075 0.001 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.414 0.000 0.000 -1.385 0.000 0.000 0.037 0.008 0.000 0.000 0.000 -0.018 0.086 0.000 3.229 0.002 0.000 -1.238 0.008 0.000 0.000 0.033 -0.013 -0.005 -0.025 0.013 0.000 0.002 3.337 0.000 0.008 -1.327 0.000 0.000 -0.017 -0.008 -0.012 0.000 0.000 -1.385 0.000 0.000 1.367 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.075 0.000 -1.238 0.008 0.000 1.255 -0.017 0.000 0.000 -0.027 0.014 0.004 0.026 0.001 0.000 0.008 -1.327 0.000 -0.017 1.328 0.000 0.000 0.013 0.008 0.013 0.000 0.000 0.037 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.033 -0.017 0.000 -0.027 0.013 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2997644 Edisp (eV): -12.72617 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.88923 1160.88923 1160.88923 Ewald -5432.45250 -8343.42413 -7282.64520 0.00000 -0.00000 403.24521 Hartree 5823.97346 3863.49178 4338.05069 -0.00001 -0.00001 270.11319 E(xc) -2509.71400 -2514.23618 -2510.85974 0.00015 0.00003 1.26097 Local -8681.94086 -4020.06840 -5349.17178 0.00179 0.00002 -650.34343 n-local -688.26787 -696.90120 -688.38131 -0.01449 -0.00009 -1.96156 augment 157.23294 170.47113 156.07970 -0.00154 -0.00013 -0.62706 Kinetic 10183.70074 10394.74907 10189.41923 0.06260 0.00123 -22.16540 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.84319 -14.94438 -13.60265 -0.00000 0.00000 0.35252 ------------------------------------------------------------------------------------- Total -0.42204 0.02692 -0.22182 0.00000 0.00000 -0.12556 in kB -0.45460 0.02900 -0.23894 0.00000 0.00000 -0.13525 external pressure = -0.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.42 direct lattice vectors reciprocal lattice vectors 19.744415490 0.000000000 -0.104922832 0.050671876 -0.062550915 0.004637481 9.872207745 7.993488146 -0.052461416 0.000000000 0.125101831 0.000000000 -0.862939141 0.000000000 9.428986510 0.000563861 0.000000000 0.106107542 length of vectors 19.744694271 12.702719815 9.468392185 0.080633506 0.125101831 0.106109040 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.852E-05 0.484E+02 0.126E+03 0.189E-10 -.490E+02 0.578E+00 0.000E+00 0.504E+00 -.395E-03 -.304E-07 -.237E-03 0.127E+03 -.852E-05 -.484E+02 -.126E+03 -.202E-10 0.490E+02 -.578E+00 0.000E+00 -.504E+00 0.395E-03 0.304E-07 0.237E-03 -.133E+03 0.325E-05 0.600E+02 0.132E+03 0.161E-10 -.602E+02 0.618E+00 0.847E-21 0.142E+00 -.271E-02 -.182E-06 -.200E-02 0.133E+03 -.325E-05 -.600E+02 -.132E+03 -.176E-10 0.602E+02 -.618E+00 -.847E-21 -.142E+00 0.271E-02 0.182E-06 0.200E-02 -.347E+02 -.776E+02 -.643E+02 0.341E+02 0.770E+02 0.649E+02 0.492E+00 0.574E+00 -.446E+00 -.235E-02 0.866E-03 -.345E-02 0.347E+02 -.776E+02 0.643E+02 -.341E+02 0.770E+02 -.649E+02 -.492E+00 0.574E+00 0.446E+00 0.235E-02 0.866E-03 0.345E-02 0.347E+02 0.776E+02 0.643E+02 -.341E+02 -.770E+02 -.649E+02 -.492E+00 -.574E+00 0.446E+00 0.235E-02 -.866E-03 0.345E-02 -.347E+02 0.776E+02 -.643E+02 0.341E+02 -.770E+02 0.649E+02 0.492E+00 -.574E+00 -.446E+00 -.235E-02 -.866E-03 -.345E-02 -.710E-12 -.245E-13 -.218E-11 0.856E-13 -.235E-12 0.475E-12 0.000E+00 0.000E+00 0.000E+00 0.622E-12 0.102E-11 -.252E-12 -.185E-14 0.153E-12 0.105E-13 0.345E-12 -.970E-12 -.114E-11 0.726E-28 0.000E+00 0.252E-28 -.133E-11 -.728E-12 -.109E-11 -.555E-13 -.299E-13 0.675E-15 -.583E-12 -.112E-12 0.755E-13 -.303E-27 0.000E+00 0.000E+00 0.175E-12 0.127E-12 -.145E-12 -.516E-12 -.377E-12 0.187E-11 -.256E-12 0.273E-12 0.248E-12 0.293E-27 0.000E+00 -.227E-27 -.110E-11 -.973E-12 -.925E-12 -.146E+01 0.120E+01 0.248E+01 0.141E+01 -.106E+01 -.287E+01 0.447E-01 -.911E-01 0.368E+00 0.227E-03 -.783E-03 0.482E-03 0.146E+01 0.120E+01 -.248E+01 -.141E+01 -.106E+01 0.287E+01 -.447E-01 -.911E-01 -.368E+00 -.227E-03 -.784E-03 -.482E-03 0.146E+01 -.120E+01 -.248E+01 -.141E+01 0.106E+01 0.287E+01 -.447E-01 0.911E-01 -.368E+00 -.227E-03 0.783E-03 -.482E-03 -.146E+01 -.120E+01 0.248E+01 0.141E+01 0.106E+01 -.287E+01 0.447E-01 0.911E-01 0.368E+00 0.227E-03 0.784E-03 0.482E-03 -.537E+02 -.884E+00 -.321E+01 0.528E+02 -.853E+00 0.397E+01 0.102E+01 0.176E+01 -.783E+00 -.102E-02 -.191E-02 -.406E-03 0.537E+02 -.884E+00 0.321E+01 -.528E+02 -.853E+00 -.397E+01 -.102E+01 0.176E+01 0.783E+00 0.102E-02 -.191E-02 0.406E-03 0.537E+02 0.884E+00 0.321E+01 -.528E+02 0.853E+00 -.397E+01 -.102E+01 -.176E+01 0.783E+00 0.102E-02 0.191E-02 0.406E-03 -.537E+02 0.884E+00 -.321E+01 0.528E+02 0.853E+00 0.397E+01 0.102E+01 -.176E+01 -.783E+00 -.102E-02 0.191E-02 -.406E-03 0.486E+02 0.193E+01 0.106E+02 -.511E+02 -.679E+00 -.104E+02 0.244E+01 -.125E+01 -.106E+00 0.775E-02 -.102E-02 -.184E-02 -.486E+02 0.193E+01 -.106E+02 0.511E+02 -.679E+00 0.104E+02 -.244E+01 -.125E+01 0.106E+00 -.775E-02 -.102E-02 0.184E-02 -.486E+02 -.193E+01 -.106E+02 0.511E+02 0.679E+00 0.104E+02 -.244E+01 0.125E+01 0.106E+00 -.775E-02 0.102E-02 0.184E-02 0.486E+02 -.193E+01 0.106E+02 -.511E+02 0.679E+00 -.104E+02 0.244E+01 0.125E+01 -.106E+00 0.775E-02 0.102E-02 -.184E-02 0.114E+02 -.414E-05 -.549E+02 -.118E+02 0.656E-13 0.552E+02 0.398E+00 0.000E+00 -.202E+00 -.247E-02 0.772E-08 0.361E-02 -.114E+02 0.414E-05 0.549E+02 0.118E+02 -.193E-11 -.552E+02 -.398E+00 0.000E+00 0.202E+00 0.247E-02 -.772E-08 -.361E-02 0.333E+02 0.150E-05 0.731E+02 -.339E+02 -.398E-11 -.736E+02 0.620E+00 0.000E+00 0.555E+00 -.318E-02 -.153E-06 0.811E-03 -.333E+02 -.150E-05 -.731E+02 0.339E+02 0.356E-11 0.736E+02 -.620E+00 0.000E+00 -.555E+00 0.318E-02 0.153E-06 -.811E-03 0.191E+02 -.789E+02 0.292E+02 -.194E+02 0.791E+02 -.296E+02 0.323E+00 -.116E+00 0.307E+00 -.237E-02 0.221E-02 0.160E-02 -.191E+02 -.789E+02 -.292E+02 0.194E+02 0.791E+02 0.296E+02 -.323E+00 -.116E+00 -.307E+00 0.236E-02 0.221E-02 -.160E-02 -.191E+02 0.789E+02 -.292E+02 0.194E+02 -.791E+02 0.296E+02 -.323E+00 0.116E+00 -.307E+00 0.237E-02 -.221E-02 -.160E-02 0.191E+02 0.789E+02 0.292E+02 -.194E+02 -.791E+02 -.296E+02 0.323E+00 0.116E+00 0.307E+00 -.236E-02 -.221E-02 0.160E-02 0.251E+02 -.218E+03 0.964E+02 -.351E+02 0.253E+03 -.116E+03 0.101E+02 -.356E+02 0.196E+02 -.254E-02 -.320E-02 0.125E-02 -.251E+02 -.218E+03 -.964E+02 0.351E+02 0.253E+03 0.116E+03 -.101E+02 -.356E+02 -.196E+02 0.254E-02 -.321E-02 -.125E-02 -.251E+02 0.218E+03 -.964E+02 0.351E+02 -.253E+03 0.116E+03 -.101E+02 0.356E+02 -.196E+02 0.254E-02 0.320E-02 -.125E-02 0.251E+02 0.218E+03 0.964E+02 -.351E+02 -.253E+03 -.116E+03 0.101E+02 0.356E+02 0.196E+02 -.254E-02 0.321E-02 0.125E-02 0.799E+01 0.225E+03 0.112E+03 -.165E+02 -.262E+03 -.134E+03 0.851E+01 0.362E+02 0.219E+02 -.283E-02 -.779E-03 0.571E-03 -.799E+01 0.225E+03 -.112E+03 0.165E+02 -.262E+03 0.134E+03 -.851E+01 0.362E+02 -.219E+02 0.283E-02 -.779E-03 -.570E-03 -.799E+01 -.225E+03 -.112E+03 0.165E+02 0.262E+03 0.134E+03 -.851E+01 -.362E+02 -.219E+02 0.283E-02 0.779E-03 -.571E-03 0.799E+01 -.225E+03 0.112E+03 -.165E+02 0.262E+03 -.134E+03 0.851E+01 -.362E+02 0.219E+02 -.283E-02 0.779E-03 0.570E-03 0.363E+02 0.406E+01 -.233E+03 -.506E+02 -.507E+01 0.275E+03 0.144E+02 0.100E+01 -.416E+02 -.269E-02 -.553E-03 -.324E-02 -.363E+02 0.406E+01 0.233E+03 0.506E+02 -.507E+01 -.275E+03 -.144E+02 0.100E+01 0.416E+02 0.268E-02 -.553E-03 0.324E-02 -.363E+02 -.406E+01 0.233E+03 0.506E+02 0.507E+01 -.275E+03 -.144E+02 -.100E+01 0.416E+02 0.269E-02 0.553E-03 0.324E-02 0.363E+02 -.406E+01 -.233E+03 -.506E+02 0.507E+01 0.275E+03 0.144E+02 -.100E+01 -.416E+02 -.268E-02 0.553E-03 -.324E-02 -.105E+02 -.202E+03 0.106E+03 0.204E+01 0.236E+03 -.123E+03 0.853E+01 -.340E+02 0.177E+02 -.157E-02 -.158E-02 0.635E-03 0.105E+02 -.202E+03 -.106E+03 -.204E+01 0.236E+03 0.123E+03 -.853E+01 -.340E+02 -.177E+02 0.157E-02 -.158E-02 -.635E-03 0.105E+02 0.202E+03 -.106E+03 -.204E+01 -.236E+03 0.123E+03 -.853E+01 0.340E+02 -.177E+02 0.157E-02 0.158E-02 -.635E-03 -.105E+02 0.202E+03 0.106E+03 0.204E+01 -.236E+03 -.123E+03 0.853E+01 0.340E+02 0.177E+02 -.157E-02 0.158E-02 0.635E-03 0.140E+02 0.195E+03 0.107E+03 -.248E+02 -.227E+03 -.125E+03 0.109E+02 0.323E+02 0.174E+02 -.332E-02 0.448E-03 0.339E-04 -.140E+02 0.195E+03 -.107E+03 0.248E+02 -.227E+03 0.125E+03 -.109E+02 0.323E+02 -.174E+02 0.332E-02 0.448E-03 -.341E-04 -.140E+02 -.195E+03 -.107E+03 0.248E+02 0.227E+03 0.125E+03 -.109E+02 -.323E+02 -.174E+02 0.332E-02 -.448E-03 -.339E-04 0.140E+02 -.195E+03 0.107E+03 -.248E+02 0.227E+03 -.125E+03 0.109E+02 -.323E+02 0.174E+02 -.332E-02 -.448E-03 0.341E-04 0.287E+02 -.244E+01 -.220E+03 -.412E+02 0.324E+01 0.258E+03 0.126E+02 -.787E+00 -.389E+02 -.307E-02 -.864E-03 -.517E-03 -.287E+02 -.244E+01 0.220E+03 0.412E+02 0.324E+01 -.258E+03 -.126E+02 -.787E+00 0.389E+02 0.307E-02 -.864E-03 0.517E-03 -.287E+02 0.244E+01 0.220E+03 0.412E+02 -.324E+01 -.258E+03 -.126E+02 0.787E+00 0.389E+02 0.307E-02 0.864E-03 0.517E-03 0.287E+02 0.244E+01 -.220E+03 -.412E+02 -.324E+01 0.258E+03 0.126E+02 0.787E+00 -.389E+02 -.307E-02 0.864E-03 -.517E-03 -.246E+03 -.501E+02 -.111E+02 0.286E+03 0.568E+02 0.150E+02 -.404E+02 -.662E+01 -.395E+01 0.165E-02 0.428E-03 -.164E-02 0.246E+03 -.501E+02 0.111E+02 -.286E+03 0.568E+02 -.150E+02 0.404E+02 -.662E+01 0.395E+01 -.165E-02 0.427E-03 0.164E-02 0.246E+03 0.501E+02 0.111E+02 -.286E+03 -.568E+02 -.150E+02 0.404E+02 0.662E+01 0.395E+01 -.165E-02 -.428E-03 0.164E-02 -.246E+03 0.501E+02 -.111E+02 0.286E+03 -.568E+02 0.150E+02 -.404E+02 0.662E+01 -.395E+01 0.165E-02 -.427E-03 -.164E-02 -.272E+03 0.186E+02 -.925E+00 0.319E+03 -.201E+02 0.172E+01 -.471E+02 0.155E+01 -.828E+00 -.722E-02 -.328E-03 -.137E-03 0.272E+03 0.186E+02 0.925E+00 -.319E+03 -.201E+02 -.172E+01 0.471E+02 0.155E+01 0.828E+00 0.722E-02 -.327E-03 0.137E-03 0.272E+03 -.186E+02 0.925E+00 -.319E+03 0.201E+02 -.172E+01 0.471E+02 -.155E+01 0.828E+00 0.722E-02 0.328E-03 0.137E-03 -.272E+03 -.186E+02 -.925E+00 0.319E+03 0.201E+02 0.172E+01 -.471E+02 -.155E+01 -.828E+00 -.722E-02 0.327E-03 -.137E-03 -.750E+01 -.141E-05 -.117E+03 -.664E+01 -.346E-11 0.844E+02 0.141E+02 0.000E+00 0.325E+02 -.208E-02 -.203E-07 0.144E-02 0.750E+01 0.141E-05 0.117E+03 0.664E+01 -.462E-11 -.844E+02 -.141E+02 0.000E+00 -.325E+02 0.208E-02 0.203E-07 -.144E-02 -.113E+01 0.407E-05 -.105E+03 -.253E+01 0.904E-11 0.718E+02 0.366E+01 -.271E-19 0.331E+02 -.860E-03 0.324E-07 -.122E-02 0.113E+01 -.407E-05 0.105E+03 0.253E+01 -.107E-10 -.718E+02 -.366E+01 0.271E-19 -.331E+02 0.860E-03 -.324E-07 0.122E-02 0.222E+02 0.529E+02 -.756E-01 -.282E+02 -.203E+02 -.908E+01 0.603E+01 -.326E+02 0.918E+01 -.935E-03 -.106E-02 -.132E-02 -.222E+02 0.529E+02 0.756E-01 0.282E+02 -.203E+02 0.908E+01 -.603E+01 -.326E+02 -.918E+01 0.937E-03 -.106E-02 0.132E-02 -.222E+02 -.529E+02 0.756E-01 0.282E+02 0.203E+02 0.908E+01 -.603E+01 0.326E+02 -.918E+01 0.935E-03 0.106E-02 0.132E-02 0.222E+02 -.529E+02 -.756E-01 -.282E+02 0.203E+02 -.908E+01 0.603E+01 0.326E+02 0.918E+01 -.937E-03 0.106E-02 -.132E-02 0.200E+02 -.108E+03 0.143E+03 -.564E+02 0.102E+03 -.160E+03 0.365E+02 0.598E+01 0.163E+02 -.392E-03 -.424E-03 0.182E-02 -.200E+02 -.108E+03 -.143E+03 0.564E+02 0.102E+03 0.160E+03 -.365E+02 0.598E+01 -.163E+02 0.392E-03 -.425E-03 -.182E-02 -.200E+02 0.108E+03 -.143E+03 0.564E+02 -.102E+03 0.160E+03 -.365E+02 -.598E+01 -.163E+02 0.392E-03 0.424E-03 -.182E-02 0.200E+02 0.108E+03 0.143E+03 -.564E+02 -.102E+03 -.160E+03 0.365E+02 -.598E+01 0.163E+02 -.392E-03 0.425E-03 0.182E-02 0.241E+02 0.112E+03 0.916E+02 -.613E+02 -.101E+03 -.917E+02 0.372E+02 -.112E+02 0.688E-01 -.142E-02 -.112E-02 -.299E-02 -.241E+02 0.112E+03 -.916E+02 0.613E+02 -.101E+03 0.917E+02 -.372E+02 -.112E+02 -.688E-01 0.142E-02 -.112E-02 0.299E-02 -.241E+02 -.112E+03 -.916E+02 0.613E+02 0.101E+03 0.917E+02 -.372E+02 0.112E+02 -.688E-01 0.142E-02 0.112E-02 0.299E-02 0.241E+02 -.112E+03 0.916E+02 -.613E+02 0.101E+03 -.917E+02 0.372E+02 0.112E+02 0.688E-01 -.142E-02 0.112E-02 -.299E-02 -.188E+02 0.338E+02 -.290E+02 0.400E+02 -.118E+02 0.419E+02 -.211E+02 -.221E+02 -.128E+02 -.885E-03 0.526E-03 0.155E-02 0.188E+02 0.338E+02 0.290E+02 -.400E+02 -.118E+02 -.419E+02 0.211E+02 -.221E+02 0.128E+02 0.886E-03 0.526E-03 -.155E-02 0.188E+02 -.338E+02 0.290E+02 -.400E+02 0.118E+02 -.419E+02 0.211E+02 0.221E+02 0.128E+02 0.885E-03 -.526E-03 -.155E-02 -.188E+02 -.338E+02 -.290E+02 0.400E+02 0.118E+02 0.419E+02 -.211E+02 0.221E+02 -.128E+02 -.886E-03 -.526E-03 0.155E-02 0.365E+02 -.763E-05 -.481E+02 -.648E+02 0.208E-11 0.254E+02 0.283E+02 0.000E+00 0.226E+02 -.246E-02 0.308E-06 -.127E-02 -.365E+02 0.763E-05 0.481E+02 0.648E+02 -.313E-11 -.254E+02 -.283E+02 0.000E+00 -.226E+02 0.246E-02 -.308E-06 0.127E-02 -.724E+02 -.796E-05 -.358E+02 0.803E+02 -.579E-12 0.373E+02 -.786E+01 -.106E-21 -.139E+01 -.664E-03 -.764E-08 0.865E-04 0.724E+02 0.796E-05 0.358E+02 -.803E+02 -.792E-12 -.373E+02 0.786E+01 0.106E-21 0.139E+01 0.664E-03 0.763E-08 -.865E-04 0.315E+02 -.341E-07 -.920E+02 -.354E+02 -.302E-12 0.995E+02 0.398E+01 0.000E+00 -.747E+01 -.139E-03 -.744E-07 0.364E-03 -.315E+02 0.341E-07 0.920E+02 0.354E+02 -.349E-12 -.995E+02 -.398E+01 0.000E+00 0.747E+01 0.139E-03 0.744E-07 -.364E-03 -.530E+02 0.211E-06 -.393E+02 0.597E+02 0.116E-11 0.423E+02 -.674E+01 -.424E-21 -.295E+01 -.783E-03 -.218E-07 -.377E-03 0.530E+02 -.211E-06 0.393E+02 -.597E+02 -.140E-11 -.423E+02 0.674E+01 0.424E-21 0.295E+01 0.783E-03 0.218E-07 0.377E-03 0.491E+02 0.206E-05 -.877E+02 -.544E+02 0.189E-11 0.943E+02 0.529E+01 -.847E-21 -.657E+01 0.117E-03 0.636E-07 -.657E-03 -.491E+02 -.206E-05 0.877E+02 0.544E+02 -.223E-11 -.943E+02 -.529E+01 0.847E-21 0.657E+01 -.117E-03 -.636E-07 0.657E-03 -.366E+02 0.277E+02 -.478E+02 0.410E+02 -.297E+02 0.529E+02 -.443E+01 0.196E+01 -.510E+01 0.235E-03 -.310E-03 -.271E-03 0.366E+02 0.277E+02 0.478E+02 -.410E+02 -.297E+02 -.529E+02 0.443E+01 0.196E+01 0.510E+01 -.235E-03 -.310E-03 0.272E-03 0.366E+02 -.277E+02 0.478E+02 -.410E+02 0.297E+02 -.529E+02 0.443E+01 -.196E+01 0.510E+01 -.235E-03 0.310E-03 0.271E-03 -.366E+02 -.277E+02 -.478E+02 0.410E+02 0.297E+02 0.529E+02 -.443E+01 -.196E+01 -.510E+01 0.235E-03 0.310E-03 -.272E-03 0.390E+02 0.659E+02 0.209E+02 -.431E+02 -.721E+02 -.229E+02 0.402E+01 0.616E+01 0.201E+01 -.641E-03 -.546E-03 -.333E-03 -.390E+02 0.659E+02 -.209E+02 0.431E+02 -.721E+02 0.229E+02 -.402E+01 0.616E+01 -.201E+01 0.641E-03 -.546E-03 0.332E-03 -.390E+02 -.659E+02 -.209E+02 0.431E+02 0.721E+02 0.229E+02 -.402E+01 -.616E+01 -.201E+01 0.641E-03 0.546E-03 0.333E-03 0.390E+02 -.659E+02 0.209E+02 -.431E+02 0.721E+02 -.229E+02 0.402E+01 -.616E+01 0.201E+01 -.641E-03 0.546E-03 -.332E-03 -.614E+02 -.175E+02 0.482E+02 0.682E+02 0.170E+02 -.521E+02 -.684E+01 0.547E+00 0.394E+01 0.327E-04 -.181E-03 0.591E-04 0.614E+02 -.175E+02 -.482E+02 -.682E+02 0.170E+02 0.521E+02 0.684E+01 0.547E+00 -.394E+01 -.327E-04 -.181E-03 -.591E-04 0.614E+02 0.175E+02 -.482E+02 -.682E+02 -.170E+02 0.521E+02 0.684E+01 -.547E+00 -.394E+01 -.327E-04 0.181E-03 -.591E-04 -.614E+02 0.175E+02 0.482E+02 0.682E+02 -.170E+02 -.521E+02 -.684E+01 -.547E+00 0.394E+01 0.327E-04 0.181E-03 0.591E-04 -.230E+02 -.461E+02 -.241E+02 0.247E+02 0.497E+02 0.309E+02 -.171E+01 -.359E+01 -.677E+01 -.383E-04 0.150E-03 0.293E-03 0.230E+02 -.461E+02 0.241E+02 -.247E+02 0.497E+02 -.309E+02 0.171E+01 -.359E+01 0.677E+01 0.383E-04 0.150E-03 -.294E-03 0.230E+02 0.461E+02 0.241E+02 -.247E+02 -.497E+02 -.309E+02 0.171E+01 0.359E+01 0.677E+01 0.383E-04 -.150E-03 -.293E-03 -.230E+02 0.461E+02 -.241E+02 0.247E+02 -.497E+02 0.309E+02 -.171E+01 0.359E+01 -.677E+01 -.383E-04 -.150E-03 0.294E-03 -.490E+02 0.232E+02 0.644E+02 0.542E+02 -.229E+02 -.710E+02 -.514E+01 -.402E+00 0.660E+01 -.569E-03 -.314E-03 0.254E-03 0.490E+02 0.232E+02 -.644E+02 -.542E+02 -.229E+02 0.710E+02 0.514E+01 -.402E+00 -.660E+01 0.569E-03 -.314E-03 -.254E-03 0.490E+02 -.232E+02 -.644E+02 -.542E+02 0.229E+02 0.710E+02 0.514E+01 0.402E+00 -.660E+01 0.569E-03 0.314E-03 -.254E-03 -.490E+02 -.232E+02 0.644E+02 0.542E+02 0.229E+02 -.710E+02 -.514E+01 0.402E+00 0.660E+01 -.569E-03 0.314E-03 0.254E-03 -.354E+02 0.548E+02 -.237E+02 0.387E+02 -.593E+02 0.296E+02 -.328E+01 0.451E+01 -.589E+01 -.545E-03 -.623E-04 -.552E-03 0.354E+02 0.548E+02 0.237E+02 -.387E+02 -.593E+02 -.296E+02 0.328E+01 0.451E+01 0.589E+01 0.545E-03 -.624E-04 0.552E-03 0.354E+02 -.548E+02 0.237E+02 -.387E+02 0.593E+02 -.296E+02 0.328E+01 -.451E+01 0.589E+01 0.545E-03 0.623E-04 0.552E-03 -.354E+02 -.548E+02 -.237E+02 0.387E+02 0.593E+02 0.296E+02 -.328E+01 -.451E+01 -.589E+01 -.545E-03 0.624E-04 -.552E-03 -.297E+01 0.800E+02 -.291E+01 0.368E+01 -.877E+02 0.229E+01 -.747E+00 0.765E+01 0.613E+00 -.252E-03 0.669E-04 0.327E-03 0.297E+01 0.800E+02 0.291E+01 -.368E+01 -.877E+02 -.229E+01 0.747E+00 0.765E+01 -.613E+00 0.252E-03 0.669E-04 -.327E-03 0.297E+01 -.800E+02 0.291E+01 -.368E+01 0.877E+02 -.229E+01 0.747E+00 -.765E+01 -.613E+00 0.252E-03 -.669E-04 -.327E-03 -.297E+01 -.800E+02 -.291E+01 0.368E+01 0.877E+02 0.229E+01 -.747E+00 -.765E+01 0.613E+00 -.252E-03 -.669E-04 0.327E-03 0.453E+02 -.104E+02 0.208E+02 -.521E+02 0.122E+02 -.246E+02 0.674E+01 -.176E+01 0.376E+01 -.718E-03 0.901E-04 0.176E-03 -.453E+02 -.104E+02 -.208E+02 0.521E+02 0.122E+02 0.246E+02 -.674E+01 -.176E+01 -.376E+01 0.718E-03 0.902E-04 -.176E-03 -.453E+02 0.104E+02 -.208E+02 0.521E+02 -.122E+02 0.246E+02 -.674E+01 0.176E+01 -.376E+01 0.718E-03 -.901E-04 -.176E-03 0.453E+02 0.104E+02 0.208E+02 -.521E+02 -.122E+02 -.246E+02 0.674E+01 0.176E+01 0.376E+01 -.718E-03 -.902E-04 0.176E-03 -.587E+02 -.535E-05 0.161E+02 0.658E+02 -.619E-13 -.186E+02 -.702E+01 0.000E+00 0.245E+01 -.375E-03 0.329E-07 -.947E-04 0.587E+02 0.535E-05 -.161E+02 -.658E+02 -.823E-13 0.186E+02 0.702E+01 0.000E+00 -.245E+01 0.375E-03 -.329E-07 0.947E-04 0.131E+02 -.108E-05 -.788E+02 -.135E+02 0.203E-12 0.869E+02 0.381E+00 0.000E+00 -.809E+01 -.422E-03 0.369E-07 0.849E-04 -.131E+02 0.108E-05 0.788E+02 0.135E+02 -.420E-12 -.869E+02 -.381E+00 0.000E+00 0.809E+01 0.422E-03 -.369E-07 -.849E-04 ----------------------------------------------------------------------------------------------- -.207E-09 -.106E-09 0.153E-09 -.114E-12 0.495E-12 -.426E-13 0.444E-14 0.124E-13 0.142E-13 -.825E-12 -.276E-11 -.131E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38749 0.00000 3.90733 -0.005191 0.000000 -0.002400 5.49399 0.00000 5.41674 0.005191 0.000000 0.002400 2.97454 0.00000 8.73114 -0.003818 0.000000 0.002003 15.90693 0.00000 0.59292 0.003818 0.000000 -0.002003 22.87009 4.95699 7.82129 -0.002546 0.000583 -0.000418 15.75580 4.95699 1.39786 0.002546 0.000583 0.000418 5.88359 3.03650 1.45032 0.002546 -0.000583 0.000418 12.99788 3.03650 7.87375 -0.002546 -0.000583 -0.000418 9.44074 0.00000 4.66203 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50463 3.99674 4.68826 0.000000 0.000000 -0.000000 14.37684 3.99674 4.63580 0.000000 0.000000 0.000000 19.56092 4.00082 2.21538 -0.007342 0.020365 -0.007741 19.06497 4.00082 7.00376 0.007342 0.020365 0.007741 9.19276 3.99267 7.05622 0.007342 -0.020365 0.007741 9.68871 3.99267 2.26784 -0.007342 -0.020365 -0.007741 21.20579 5.27829 4.75525 0.013518 0.004313 -0.004289 17.42010 5.27829 4.46390 -0.013518 0.004313 0.004289 7.54789 2.71520 4.51636 -0.013518 -0.004313 0.004289 11.33358 2.71520 4.80771 0.013518 -0.004313 -0.004289 16.95082 2.72744 9.22599 0.007104 -0.011415 0.010422 21.67507 2.72744 -0.00685 -0.007104 -0.011415 -0.010422 11.80286 5.26605 0.04561 -0.007104 0.011415 -0.010422 7.07861 5.26605 9.27846 0.007104 0.011415 0.010422 3.88250 0.00000 2.51532 -0.003922 0.000000 0.017952 14.99898 0.00000 6.80875 0.003922 0.000000 -0.017952 2.23923 0.00000 5.67782 -0.004534 0.000000 0.007021 16.64225 0.00000 3.64624 0.004534 0.000000 -0.007021 23.24730 6.20265 1.17950 0.006944 0.000265 0.001432 15.37859 6.20265 8.03964 -0.006944 0.000265 -0.001432 5.50639 1.79084 8.09210 -0.006944 -0.000265 -0.001432 13.37509 1.79084 1.23196 0.006944 -0.000265 0.001432 20.34450 3.85515 8.57240 -0.004559 -0.008660 0.013882 18.28139 3.85515 0.64674 0.004559 -0.008660 -0.013882 8.40919 4.13834 0.69920 0.004559 0.008660 -0.013882 10.47229 4.13834 8.62486 -0.004559 0.008660 0.013882 20.79974 4.15175 3.88415 -0.017283 -0.007005 0.001168 17.82615 4.15175 5.33499 0.017283 -0.007005 -0.001168 7.95394 3.84174 5.38745 0.017283 0.007005 -0.001168 10.92753 3.84174 3.93661 -0.017283 0.007005 0.001168 20.62566 5.11444 6.10058 -0.026113 0.005624 -0.002685 18.00024 5.11444 3.11856 0.026113 0.005624 0.002685 8.12803 2.87905 3.17102 0.026113 -0.005624 0.002685 10.75345 2.87905 6.15304 -0.026113 -0.005624 -0.002685 20.76051 6.57552 4.13920 -0.015226 0.007576 0.009551 17.86538 6.57552 5.07994 0.015226 0.007576 -0.009551 7.99317 1.41797 5.13240 0.015226 -0.007576 -0.009551 10.88830 1.41797 4.19166 -0.015226 -0.007576 0.009551 20.29201 1.43854 8.83563 0.014122 0.012598 -0.006920 18.33389 1.43854 0.38351 -0.014122 0.012598 0.006920 8.46168 6.55495 0.43597 -0.014122 -0.012598 0.006920 10.41980 6.55495 8.88810 0.014122 -0.012598 -0.006920 21.14069 2.91467 1.37513 0.007404 0.008040 -0.012655 17.48520 2.91467 7.84401 -0.007404 0.008040 0.012655 7.61300 5.07882 7.89647 -0.007404 -0.008040 0.012655 11.26848 5.07882 1.42759 0.007404 -0.008040 -0.012655 22.69160 5.35497 4.85978 0.019515 -0.002756 -0.007869 15.93429 5.35497 4.35936 -0.019515 -0.002756 0.007869 6.06208 2.63852 4.41182 -0.019515 0.002756 0.007869 12.81939 2.63852 4.91224 0.019515 0.002756 -0.007869 3.40072 2.67562 0.11310 -0.024207 0.006308 0.000690 15.48076 2.67562 9.21097 0.024207 0.006308 -0.000690 25.35297 5.31787 9.15851 0.024207 -0.006308 -0.000690 13.27292 5.31787 0.06063 -0.024207 -0.006308 0.000690 0.72105 0.00000 1.95019 -0.011982 0.000000 -0.003964 18.16043 0.00000 7.37387 0.011982 0.000000 0.003964 9.97171 0.00000 6.61834 0.005089 0.000000 0.010453 8.90977 0.00000 2.70572 -0.005089 0.000000 -0.010453 3.58418 2.75527 6.07075 0.010269 0.004116 -0.007555 15.29729 2.75527 3.25331 -0.010269 0.004116 0.007555 25.16950 5.23822 3.20085 -0.010269 -0.004116 0.007555 13.45639 5.23822 6.01829 0.010269 -0.004116 -0.007555 20.26329 5.81020 1.50907 0.009253 0.004232 -0.013994 18.36260 5.81020 7.71007 -0.009253 0.004232 0.013994 8.49039 2.18329 7.76254 -0.009253 -0.004232 0.013994 10.39109 2.18329 1.56153 0.009253 -0.004232 -0.013994 19.74707 2.24165 6.14499 -0.013938 0.001072 -0.004190 18.87882 2.24165 3.07415 0.013938 0.001072 0.004190 9.00662 5.75184 3.12661 0.013938 -0.001072 0.004190 9.87486 5.75184 6.19745 -0.013938 -0.001072 -0.004190 3.59894 2.98473 3.15881 0.016039 0.008038 0.019004 15.28254 2.98473 6.16525 -0.016039 0.008038 -0.019004 25.15474 5.00876 6.11279 -0.016039 -0.008038 -0.019004 13.47115 5.00876 3.10635 0.016039 -0.008038 0.019004 12.23000 0.00000 7.92600 -0.006456 0.000000 -0.021249 6.65148 0.00000 1.39806 0.006456 0.000000 0.021249 1.68700 0.00000 2.13832 -0.018085 0.000000 0.007878 17.19447 0.00000 7.18575 0.018085 0.000000 -0.007878 0.27486 0.00000 2.81344 0.007840 0.000000 0.009327 18.60662 0.00000 6.51062 -0.007840 0.000000 -0.009327 10.88078 0.00000 7.03281 0.022631 0.000000 -0.002261 8.00070 0.00000 2.29125 -0.022631 0.000000 0.002261 9.36563 0.00000 7.37778 0.007187 0.000000 0.007926 9.51585 0.00000 1.94629 -0.007187 0.000000 -0.007926 4.21399 2.45200 6.79436 0.011899 -0.015177 0.016064 14.66748 2.45200 2.52971 -0.011899 -0.015177 -0.016064 24.53969 5.54149 2.47724 -0.011899 0.015177 -0.016064 14.08620 5.54149 6.74190 0.011899 0.015177 0.016064 3.07402 1.94220 5.81872 -0.002159 -0.006842 0.003592 15.80746 1.94220 3.50534 0.002159 -0.006842 -0.003592 25.67966 6.05128 3.45288 0.002159 0.006842 -0.003592 12.94623 6.05128 5.76626 -0.002159 0.006842 0.003592 21.12867 5.74475 1.03844 0.001961 0.006549 0.013514 17.49722 5.74475 8.18070 -0.001961 0.006549 -0.013514 7.62502 2.24874 8.23316 -0.001961 -0.006549 -0.013514 11.25646 2.24874 1.09090 0.001961 -0.006549 0.013514 20.49931 6.25779 2.35853 -0.008555 -0.001417 0.005521 18.12658 6.25779 6.86061 0.008555 -0.001417 -0.005521 8.25437 1.73570 6.91307 0.008555 0.001417 -0.005521 10.62710 1.73570 2.41099 -0.008555 0.001417 0.005521 20.36546 2.28167 5.39116 -0.001737 -0.003124 -0.001368 18.26043 2.28167 3.82798 0.001737 -0.003124 0.001368 8.38822 5.71182 3.88045 0.001737 0.003124 0.001368 10.49326 5.71182 5.44362 -0.001737 0.003124 -0.001368 20.16816 1.69483 6.84537 0.022689 -0.005918 -0.019134 18.45773 1.69483 2.37377 -0.022689 -0.005918 0.019134 8.58552 6.29866 2.42623 -0.022689 0.005918 0.019134 10.29595 6.29866 6.89784 0.022689 0.005918 -0.019134 3.68704 2.00256 3.07412 -0.009560 -0.003143 0.004307 15.19443 2.00256 6.24995 0.009560 -0.003143 -0.004307 25.06664 5.99093 6.19749 0.009560 0.003143 -0.004307 13.55925 5.99093 3.02166 -0.009560 0.003143 0.004307 22.50008 3.19132 2.58175 -0.001719 -0.001899 -0.000202 16.12582 3.19132 6.63739 0.001719 -0.001899 0.000202 6.25361 4.80216 6.68986 0.001719 0.001899 0.000202 12.62787 4.80216 2.63421 -0.001719 0.001899 -0.000202 13.17758 0.00000 7.62698 -0.011236 0.000000 -0.004910 5.70390 0.00000 1.69708 0.011236 0.000000 0.004910 12.21072 0.00000 8.90794 -0.006333 0.000000 -0.015897 6.67076 0.00000 0.41613 0.006333 0.000000 0.015897 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2032307241 eV energy without entropy= -689.2032307241 energy(sigma->0) = -689.20323072 d Force = 0.1343067E-02[ 0.939E-03, 0.175E-02] d Energy = 0.1405137E-02-0.621E-04 d Force =-0.1735777E+01[-0.174E+01,-0.173E+01] d Ewald =-0.9652134E+00-0.771E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001405 1 .order -0.001380 -0.001811 -0.000948 (g-gl).g = 0.387E-02 g.g = 0.515E-02 gl.gl = 0.498E-02 g(Force) = 0.485E-02 g(Stress)= 0.300E-03 ortho = 0.899E-03 gamma = 0.77834 trial = 0.30963 opt step = 0.64981 (harmonic = 0.64981) maximal distance =0.00423781 next E = -689.203726 (d E = -0.00190) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7123013E-03 (-0.2868991E-01) number of electron 559.9999911 magnetization augmentation part 35.1083110 magnetization free energy = -0.676476354826E+03 energy without entropy= -0.676476354826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.5302273E-03 (-0.6622176E-03) number of electron 559.9999911 magnetization augmentation part 35.1099241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0757 1.0757 free energy = -0.676476885053E+03 energy without entropy= -0.676476885053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5129670E-04 (-0.1887886E-04) number of electron 559.9999911 magnetization augmentation part 35.1114054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 1.0694 1.8448 free energy = -0.676476833757E+03 energy without entropy= -0.676476833757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.4705711E-05 (-0.8632570E-05) number of electron 559.9999911 magnetization augmentation part 35.1114054 magnetization free energy = -0.676476829051E+03 energy without entropy= -0.676476829051E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2479 2 -35.2479 3 -34.9059 4 -34.9059 5 -34.8080 6 -34.8080 7 -34.8080 8 -34.8080 9 -38.9033 10 -38.9477 11 -38.8348 12 -38.8348 13 -38.8385 14 -38.8385 15 -38.8385 16 -38.8385 17 -95.0108 18 -95.0108 19 -95.0108 20 -95.0108 21 -94.6990 22 -94.6990 23 -94.6990 24 -94.6990 25 -93.7488 26 -93.7488 27 -93.2037 28 -93.2037 29 -93.0741 30 -93.0741 31 -93.0741 32 -93.0741 33 -74.2849 34 -74.2849 35 -74.2849 36 -74.2849 37 -74.5379 38 -74.5379 39 -74.5379 40 -74.5379 41 -74.4867 42 -74.4867 43 -74.4867 44 -74.4867 45 -74.6923 46 -74.6923 47 -74.6923 48 -74.6923 49 -74.4223 50 -74.4223 51 -74.4223 52 -74.4223 53 -74.3747 54 -74.3747 55 -74.3747 56 -74.3747 57 -74.5908 58 -74.5908 59 -74.5908 60 -74.5908 61 -74.0281 62 -74.0281 63 -74.0281 64 -74.0281 65 -75.0186 66 -75.0186 67 -74.6935 68 -74.6935 69 -74.9275 70 -74.9275 71 -74.9275 72 -74.9275 73 -74.7239 74 -74.7240 75 -74.7239 76 -74.7240 77 -75.2402 78 -75.2401 79 -75.2402 80 -75.2401 81 -74.9348 82 -74.9348 83 -74.9348 84 -74.9348 85 -74.8978 86 -74.8978 87 -38.5191 88 -38.5191 89 -38.9278 90 -38.9278 91 -37.8473 92 -37.8473 93 -38.7731 94 -38.7731 95 -38.0649 96 -38.0650 97 -38.0649 98 -38.0650 99 -38.3868 100 -38.3869 101 -38.3868 102 -38.3869 103 -38.1397 104 -38.1398 105 -38.1397 106 -38.1398 107 -38.3288 108 -38.3288 109 -38.3288 110 -38.3288 111 -38.9369 112 -38.9369 113 -38.9369 114 -38.9369 115 -38.7345 116 -38.7346 117 -38.7345 118 -38.7346 119 -38.4323 120 -38.4323 121 -38.4323 122 -38.4323 123 -38.2426 124 -38.2426 125 -38.2426 126 -38.2426 127 -38.3995 128 -38.3995 129 -38.5412 130 -38.5412 E-fermi : -0.0375 XC(G=0): -8.6712 alpha+bet : -7.9214 Fermi energy: -0.0374566375 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9727 2.00000 2 -27.9727 2.00000 3 -27.6485 2.00000 4 -27.6484 2.00000 5 -27.5457 2.00000 6 -27.5456 2.00000 7 -27.5393 2.00000 8 -27.5392 2.00000 9 -23.4684 2.00000 10 -23.4590 2.00000 11 -23.4011 2.00000 12 -23.3980 2.00000 13 -23.1304 2.00000 14 -23.1247 2.00000 15 -23.0703 2.00000 16 -23.0654 2.00000 17 -19.9951 2.00000 18 -19.9606 2.00000 19 -19.9371 2.00000 20 -19.8980 2.00000 21 -19.7748 2.00000 22 -19.7502 2.00000 23 -19.7274 2.00000 24 -19.7269 2.00000 25 -19.6835 2.00000 26 -19.6576 2.00000 27 -19.6292 2.00000 28 -19.6277 2.00000 29 -19.5549 2.00000 30 -19.5495 2.00000 31 -19.5433 2.00000 32 -19.5374 2.00000 33 -19.5339 2.00000 34 -19.5188 2.00000 35 -19.4888 2.00000 36 -19.4799 2.00000 37 -19.3069 2.00000 38 -19.2704 2.00000 39 -19.2266 2.00000 40 -19.2266 2.00000 41 -19.2202 2.00000 42 -19.2124 2.00000 43 -19.1859 2.00000 44 -19.1841 2.00000 45 -19.1783 2.00000 46 -19.1766 2.00000 47 -19.1151 2.00000 48 -19.1030 2.00000 49 -19.0914 2.00000 50 -19.0501 2.00000 51 -18.9726 2.00000 52 -18.9433 2.00000 53 -18.9356 2.00000 54 -18.9327 2.00000 55 -18.8886 2.00000 56 -18.8804 2.00000 57 -18.8761 2.00000 58 -18.8708 2.00000 59 -18.8252 2.00000 60 -18.8045 2.00000 61 -18.7684 2.00000 62 -18.7450 2.00000 63 -13.4248 2.00000 64 -13.4233 2.00000 65 -12.8524 2.00000 66 -12.8463 2.00000 67 -12.7954 2.00000 68 -12.7921 2.00000 69 -12.7112 2.00000 70 -12.7087 2.00000 71 -11.4861 2.00000 72 -11.4859 2.00000 73 -11.4793 2.00000 74 -11.4769 2.00000 75 -11.4470 2.00000 76 -11.4470 2.00000 77 -11.1856 2.00000 78 -11.1811 2.00000 79 -11.1607 2.00000 80 -11.1558 2.00000 81 -11.1526 2.00000 82 -11.1504 2.00000 83 -11.1274 2.00000 84 -11.1215 2.00000 85 -11.0964 2.00000 86 -11.0921 2.00000 87 -11.0654 2.00000 88 -11.0617 2.00000 89 -11.0435 2.00000 90 -11.0386 2.00000 91 -11.0365 2.00000 92 -11.0361 2.00000 93 -11.0262 2.00000 94 -11.0243 2.00000 95 -9.4752 2.00000 96 -9.3008 2.00000 97 -9.2739 2.00000 98 -9.0978 2.00000 99 -9.0762 2.00000 100 -8.8338 2.00000 101 -8.8267 2.00000 102 -8.6764 2.00000 103 -8.0700 2.00000 104 -7.9077 2.00000 105 -7.8660 2.00000 106 -7.7190 2.00000 107 -7.7116 2.00000 108 -7.6758 2.00000 109 -7.6240 2.00000 110 -7.5898 2.00000 111 -7.5853 2.00000 112 -7.5185 2.00000 113 -7.4805 2.00000 114 -7.4487 2.00000 115 -7.4347 2.00000 116 -7.4296 2.00000 117 -7.3987 2.00000 118 -7.3387 2.00000 119 -7.3193 2.00000 120 -7.2916 2.00000 121 -7.2666 2.00000 122 -7.1927 2.00000 123 -7.1804 2.00000 124 -7.0647 2.00000 125 -7.0236 2.00000 126 -6.9759 2.00000 127 -6.9705 2.00000 128 -6.8594 2.00000 129 -6.7886 2.00000 130 -6.7501 2.00000 131 -6.6499 2.00000 132 -6.6485 2.00000 133 -6.6383 2.00000 134 -6.5957 2.00000 135 -6.5692 2.00000 136 -6.5204 2.00000 137 -6.3807 2.00000 138 -6.3702 2.00000 139 -6.3513 2.00000 140 -6.2424 2.00000 141 -6.2173 2.00000 142 -6.2116 2.00000 143 -6.0954 2.00000 144 -6.0852 2.00000 145 -5.9470 2.00000 146 -5.9463 2.00000 147 -5.7556 2.00000 148 -5.7130 2.00000 149 -5.3412 2.00000 150 -5.3014 2.00000 151 -5.1671 2.00000 152 -5.1432 2.00000 153 -4.9327 2.00000 154 -4.8571 2.00000 155 -4.8534 2.00000 156 -4.8425 2.00000 157 -4.7725 2.00000 158 -4.6704 2.00000 159 -4.6018 2.00000 160 -4.5823 2.00000 161 -4.5698 2.00000 162 -4.4994 2.00000 163 -4.4461 2.00000 164 -4.4119 2.00000 165 -4.3422 2.00000 166 -4.3003 2.00000 167 -4.1467 2.00000 168 -4.1353 2.00000 169 -3.8210 2.00000 170 -3.7598 2.00000 171 -3.7446 2.00000 172 -3.6976 2.00000 173 -3.6479 2.00000 174 -3.6053 2.00000 175 -3.5446 2.00000 176 -3.5063 2.00000 177 -3.4876 2.00000 178 -3.4598 2.00000 179 -3.4202 2.00000 180 -3.3643 2.00000 181 -3.2828 2.00000 182 -3.2619 2.00000 183 -3.2563 2.00000 184 -3.2423 2.00000 185 -3.2117 2.00000 186 -3.1898 2.00000 187 -3.1797 2.00000 188 -3.1418 2.00000 189 -3.1386 2.00000 190 -3.1068 2.00000 191 -3.0670 2.00000 192 -2.9988 2.00000 193 -2.9822 2.00000 194 -2.9757 2.00000 195 -2.9142 2.00000 196 -2.8672 2.00000 197 -2.8417 2.00000 198 -2.8368 2.00000 199 -2.8288 2.00000 200 -2.7600 2.00000 201 -2.7559 2.00000 202 -2.6897 2.00000 203 -2.5880 2.00000 204 -2.5786 2.00000 205 -2.5636 2.00000 206 -2.5354 2.00000 207 -2.5297 2.00000 208 -2.5066 2.00000 209 -2.4132 2.00000 210 -2.3913 2.00000 211 -2.3294 2.00000 212 -2.2860 2.00000 213 -2.2767 2.00000 214 -2.2486 2.00000 215 -2.2232 2.00000 216 -2.2162 2.00000 217 -2.1554 2.00000 218 -2.1309 2.00000 219 -2.0820 2.00000 220 -2.0010 2.00000 221 -1.9796 2.00000 222 -1.9524 2.00000 223 -1.9178 2.00000 224 -1.7695 2.00000 225 -1.7691 2.00000 226 -1.7685 2.00000 227 -1.7360 2.00000 228 -1.6946 2.00000 229 -1.5824 2.00000 230 -1.5712 2.00000 231 -1.5432 2.00000 232 -1.5379 2.00000 233 -1.4990 2.00000 234 -1.4892 2.00000 235 -1.4088 2.00000 236 -1.3837 2.00000 237 -1.3235 2.00000 238 -1.2830 2.00000 239 -1.2633 2.00000 240 -1.2173 2.00000 241 -1.2111 2.00000 242 -1.1880 2.00000 243 -1.1813 2.00000 244 -1.1776 2.00000 245 -1.1399 2.00000 246 -1.0908 2.00000 247 -1.0849 2.00000 248 -1.0586 2.00000 249 -1.0474 2.00000 250 -1.0464 2.00000 251 -1.0389 2.00000 252 -0.9677 2.00000 253 -0.9651 2.00000 254 -0.9622 2.00000 255 -0.9475 2.00000 256 -0.9174 2.00000 257 -0.9042 2.00000 258 -0.8820 2.00000 259 -0.8776 2.00000 260 -0.8694 2.00000 261 -0.8487 2.00000 262 -0.8472 2.00000 263 -0.8367 2.00000 264 -0.8272 2.00000 265 -0.8066 2.00000 266 -0.7976 2.00000 267 -0.7418 2.00000 268 -0.7359 2.00000 269 -0.7135 2.00000 270 -0.7089 2.00000 271 -0.6620 2.00000 272 -0.6461 2.00000 273 -0.6453 2.00000 274 -0.6357 2.00000 275 -0.5719 2.00000 276 -0.5539 2.00000 277 -0.5493 2.00000 278 -0.5442 2.00000 279 -0.3581 2.00000 280 -0.3446 2.00000 281 4.6606 0.00000 282 5.7874 0.00000 283 6.0155 0.00000 284 6.2983 0.00000 285 6.4127 0.00000 286 6.6011 0.00000 287 6.6395 0.00000 288 6.7174 0.00000 289 6.8703 0.00000 290 6.9319 0.00000 291 7.0714 0.00000 292 7.1322 0.00000 293 7.1466 0.00000 294 7.2180 0.00000 295 7.3160 0.00000 296 7.3283 0.00000 297 7.3715 0.00000 298 7.4434 0.00000 299 7.5996 0.00000 300 7.6609 0.00000 301 7.6792 0.00000 302 7.6987 0.00000 303 7.7740 0.00000 304 7.7746 0.00000 305 7.7824 0.00000 306 7.8095 0.00000 307 7.8374 0.00000 308 7.9191 0.00000 309 7.9404 0.00000 310 8.0073 0.00000 311 8.0103 0.00000 312 8.0392 0.00000 313 8.0613 0.00000 314 8.1040 0.00000 315 8.1516 0.00000 316 8.1618 0.00000 317 8.1655 0.00000 318 8.1825 0.00000 319 8.2090 0.00000 320 8.2763 0.00000 321 8.2786 0.00000 322 8.2846 0.00000 323 8.3364 0.00000 324 8.4327 0.00000 325 8.4333 0.00000 326 8.4379 0.00000 327 8.4894 0.00000 328 8.5034 0.00000 329 8.5319 0.00000 330 8.6217 0.00000 331 8.6706 0.00000 332 8.6770 0.00000 333 8.6913 0.00000 334 8.7014 0.00000 335 8.7304 0.00000 336 8.7735 0.00000 337 8.7977 0.00000 338 8.8052 0.00000 339 8.9294 0.00000 340 8.9310 0.00000 341 8.9312 0.00000 342 8.9642 0.00000 343 9.0082 0.00000 344 9.0127 0.00000 345 9.0284 0.00000 346 9.0488 0.00000 347 9.1268 0.00000 348 9.1653 0.00000 349 9.1857 0.00000 350 9.2126 0.00000 351 9.2380 0.00000 352 9.2553 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9727 2.00000 2 -27.9727 2.00000 3 -27.6484 2.00000 4 -27.6484 2.00000 5 -27.5457 2.00000 6 -27.5457 2.00000 7 -27.5393 2.00000 8 -27.5393 2.00000 9 -23.4676 2.00000 10 -23.4598 2.00000 11 -23.4020 2.00000 12 -23.3971 2.00000 13 -23.1309 2.00000 14 -23.1242 2.00000 15 -23.0697 2.00000 16 -23.0660 2.00000 17 -19.9950 2.00000 18 -19.9609 2.00000 19 -19.9366 2.00000 20 -19.8990 2.00000 21 -19.7720 2.00000 22 -19.7493 2.00000 23 -19.7304 2.00000 24 -19.7272 2.00000 25 -19.6836 2.00000 26 -19.6563 2.00000 27 -19.6306 2.00000 28 -19.6294 2.00000 29 -19.5548 2.00000 30 -19.5488 2.00000 31 -19.5413 2.00000 32 -19.5404 2.00000 33 -19.5310 2.00000 34 -19.5205 2.00000 35 -19.4841 2.00000 36 -19.4836 2.00000 37 -19.3040 2.00000 38 -19.2735 2.00000 39 -19.2310 2.00000 40 -19.2235 2.00000 41 -19.2206 2.00000 42 -19.2143 2.00000 43 -19.1879 2.00000 44 -19.1829 2.00000 45 -19.1766 2.00000 46 -19.1758 2.00000 47 -19.1099 2.00000 48 -19.1097 2.00000 49 -19.0823 2.00000 50 -19.0562 2.00000 51 -18.9720 2.00000 52 -18.9433 2.00000 53 -18.9358 2.00000 54 -18.9335 2.00000 55 -18.8892 2.00000 56 -18.8794 2.00000 57 -18.8768 2.00000 58 -18.8699 2.00000 59 -18.8250 2.00000 60 -18.8046 2.00000 61 -18.7686 2.00000 62 -18.7450 2.00000 63 -13.4240 2.00000 64 -13.4240 2.00000 65 -12.8498 2.00000 66 -12.8491 2.00000 67 -12.7940 2.00000 68 -12.7935 2.00000 69 -12.7100 2.00000 70 -12.7095 2.00000 71 -11.4863 2.00000 72 -11.4859 2.00000 73 -11.4785 2.00000 74 -11.4776 2.00000 75 -11.4471 2.00000 76 -11.4469 2.00000 77 -11.1837 2.00000 78 -11.1835 2.00000 79 -11.1604 2.00000 80 -11.1602 2.00000 81 -11.1492 2.00000 82 -11.1489 2.00000 83 -11.1254 2.00000 84 -11.1252 2.00000 85 -11.0938 2.00000 86 -11.0938 2.00000 87 -11.0635 2.00000 88 -11.0635 2.00000 89 -11.0416 2.00000 90 -11.0412 2.00000 91 -11.0365 2.00000 92 -11.0363 2.00000 93 -11.0252 2.00000 94 -11.0252 2.00000 95 -9.4654 2.00000 96 -9.3259 2.00000 97 -9.2589 2.00000 98 -9.1317 2.00000 99 -9.0165 2.00000 100 -8.8873 2.00000 101 -8.7955 2.00000 102 -8.6815 2.00000 103 -8.0573 2.00000 104 -7.9339 2.00000 105 -7.8675 2.00000 106 -7.7179 2.00000 107 -7.6940 2.00000 108 -7.6722 2.00000 109 -7.6188 2.00000 110 -7.6164 2.00000 111 -7.5559 2.00000 112 -7.5417 2.00000 113 -7.4694 2.00000 114 -7.4355 2.00000 115 -7.4283 2.00000 116 -7.4194 2.00000 117 -7.3815 2.00000 118 -7.3741 2.00000 119 -7.3091 2.00000 120 -7.3006 2.00000 121 -7.2517 2.00000 122 -7.2074 2.00000 123 -7.1548 2.00000 124 -7.0842 2.00000 125 -7.0140 2.00000 126 -7.0027 2.00000 127 -6.9735 2.00000 128 -6.9355 2.00000 129 -6.7384 2.00000 130 -6.7200 2.00000 131 -6.6878 2.00000 132 -6.6481 2.00000 133 -6.6092 2.00000 134 -6.5805 2.00000 135 -6.5533 2.00000 136 -6.5192 2.00000 137 -6.4244 2.00000 138 -6.3616 2.00000 139 -6.3449 2.00000 140 -6.2375 2.00000 141 -6.2277 2.00000 142 -6.2114 2.00000 143 -6.0900 2.00000 144 -6.0878 2.00000 145 -5.9542 2.00000 146 -5.9371 2.00000 147 -5.7459 2.00000 148 -5.7228 2.00000 149 -5.3295 2.00000 150 -5.3083 2.00000 151 -5.1902 2.00000 152 -5.1389 2.00000 153 -4.9040 2.00000 154 -4.8878 2.00000 155 -4.8488 2.00000 156 -4.7899 2.00000 157 -4.7614 2.00000 158 -4.7197 2.00000 159 -4.5940 2.00000 160 -4.5797 2.00000 161 -4.5413 2.00000 162 -4.5243 2.00000 163 -4.4347 2.00000 164 -4.4246 2.00000 165 -4.3296 2.00000 166 -4.3293 2.00000 167 -4.1557 2.00000 168 -4.1303 2.00000 169 -3.8308 2.00000 170 -3.7746 2.00000 171 -3.7224 2.00000 172 -3.6954 2.00000 173 -3.6393 2.00000 174 -3.6072 2.00000 175 -3.5681 2.00000 176 -3.5312 2.00000 177 -3.4729 2.00000 178 -3.4576 2.00000 179 -3.4139 2.00000 180 -3.3874 2.00000 181 -3.2710 2.00000 182 -3.2613 2.00000 183 -3.2352 2.00000 184 -3.2337 2.00000 185 -3.1908 2.00000 186 -3.1814 2.00000 187 -3.1742 2.00000 188 -3.1708 2.00000 189 -3.1339 2.00000 190 -3.1082 2.00000 191 -3.0706 2.00000 192 -2.9893 2.00000 193 -2.9829 2.00000 194 -2.9547 2.00000 195 -2.9266 2.00000 196 -2.9022 2.00000 197 -2.8790 2.00000 198 -2.8349 2.00000 199 -2.8071 2.00000 200 -2.7461 2.00000 201 -2.7147 2.00000 202 -2.7058 2.00000 203 -2.5839 2.00000 204 -2.5694 2.00000 205 -2.5559 2.00000 206 -2.5431 2.00000 207 -2.5268 2.00000 208 -2.5109 2.00000 209 -2.4240 2.00000 210 -2.3877 2.00000 211 -2.3129 2.00000 212 -2.3118 2.00000 213 -2.2553 2.00000 214 -2.2489 2.00000 215 -2.2167 2.00000 216 -2.2048 2.00000 217 -2.1644 2.00000 218 -2.1319 2.00000 219 -2.1213 2.00000 220 -1.9934 2.00000 221 -1.9845 2.00000 222 -1.9450 2.00000 223 -1.9072 2.00000 224 -1.7784 2.00000 225 -1.7770 2.00000 226 -1.7667 2.00000 227 -1.7230 2.00000 228 -1.7134 2.00000 229 -1.5770 2.00000 230 -1.5749 2.00000 231 -1.5323 2.00000 232 -1.5272 2.00000 233 -1.5119 2.00000 234 -1.4578 2.00000 235 -1.4058 2.00000 236 -1.4001 2.00000 237 -1.3283 2.00000 238 -1.2802 2.00000 239 -1.2766 2.00000 240 -1.2118 2.00000 241 -1.2110 2.00000 242 -1.1890 2.00000 243 -1.1772 2.00000 244 -1.1616 2.00000 245 -1.1323 2.00000 246 -1.1103 2.00000 247 -1.1046 2.00000 248 -1.0794 2.00000 249 -1.0417 2.00000 250 -1.0174 2.00000 251 -1.0127 2.00000 252 -1.0042 2.00000 253 -0.9859 2.00000 254 -0.9623 2.00000 255 -0.9313 2.00000 256 -0.9279 2.00000 257 -0.9146 2.00000 258 -0.8961 2.00000 259 -0.8809 2.00000 260 -0.8606 2.00000 261 -0.8532 2.00000 262 -0.8278 2.00000 263 -0.8176 2.00000 264 -0.7915 2.00000 265 -0.7910 2.00000 266 -0.7756 2.00000 267 -0.7717 2.00000 268 -0.7521 2.00000 269 -0.7210 2.00000 270 -0.7187 2.00000 271 -0.6847 2.00000 272 -0.6523 2.00000 273 -0.6522 2.00000 274 -0.6253 2.00000 275 -0.5773 2.00000 276 -0.5654 2.00000 277 -0.5587 2.00000 278 -0.4945 2.00000 279 -0.3662 2.00000 280 -0.3559 2.00000 281 5.0153 0.00000 282 5.1800 0.00000 283 6.1065 0.00000 284 6.2016 0.00000 285 6.4318 0.00000 286 6.6194 0.00000 287 6.6501 0.00000 288 6.7711 0.00000 289 6.9189 0.00000 290 7.0249 0.00000 291 7.1163 0.00000 292 7.2059 0.00000 293 7.2803 0.00000 294 7.3067 0.00000 295 7.3171 0.00000 296 7.3662 0.00000 297 7.3911 0.00000 298 7.5114 0.00000 299 7.5643 0.00000 300 7.5665 0.00000 301 7.6375 0.00000 302 7.6435 0.00000 303 7.7220 0.00000 304 7.7632 0.00000 305 7.7913 0.00000 306 7.7960 0.00000 307 7.8850 0.00000 308 7.9167 0.00000 309 7.9197 0.00000 310 7.9518 0.00000 311 7.9664 0.00000 312 8.0087 0.00000 313 8.0543 0.00000 314 8.0595 0.00000 315 8.0830 0.00000 316 8.1083 0.00000 317 8.1543 0.00000 318 8.2076 0.00000 319 8.2204 0.00000 320 8.2537 0.00000 321 8.3206 0.00000 322 8.3343 0.00000 323 8.3650 0.00000 324 8.4064 0.00000 325 8.4426 0.00000 326 8.4705 0.00000 327 8.4976 0.00000 328 8.5046 0.00000 329 8.5415 0.00000 330 8.5459 0.00000 331 8.5702 0.00000 332 8.6510 0.00000 333 8.6587 0.00000 334 8.7064 0.00000 335 8.7332 0.00000 336 8.7957 0.00000 337 8.8001 0.00000 338 8.8509 0.00000 339 8.8631 0.00000 340 8.9378 0.00000 341 8.9528 0.00000 342 8.9889 0.00000 343 8.9937 0.00000 344 9.0277 0.00000 345 9.0291 0.00000 346 9.0442 0.00000 347 9.1422 0.00000 348 9.1822 0.00000 349 9.1961 0.00000 350 9.2125 0.00000 351 9.2290 0.00000 352 9.2528 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9727 2.00000 2 -27.9727 2.00000 3 -27.6485 2.00000 4 -27.6484 2.00000 5 -27.5457 2.00000 6 -27.5456 2.00000 7 -27.5393 2.00000 8 -27.5392 2.00000 9 -23.4668 2.00000 10 -23.4606 2.00000 11 -23.4029 2.00000 12 -23.3963 2.00000 13 -23.1314 2.00000 14 -23.1237 2.00000 15 -23.0692 2.00000 16 -23.0666 2.00000 17 -19.9955 2.00000 18 -19.9603 2.00000 19 -19.9368 2.00000 20 -19.8986 2.00000 21 -19.7690 2.00000 22 -19.7496 2.00000 23 -19.7316 2.00000 24 -19.7292 2.00000 25 -19.6841 2.00000 26 -19.6548 2.00000 27 -19.6324 2.00000 28 -19.6305 2.00000 29 -19.5544 2.00000 30 -19.5487 2.00000 31 -19.5454 2.00000 32 -19.5320 2.00000 33 -19.5319 2.00000 34 -19.5234 2.00000 35 -19.4837 2.00000 36 -19.4837 2.00000 37 -19.3001 2.00000 38 -19.2762 2.00000 39 -19.2371 2.00000 40 -19.2259 2.00000 41 -19.2154 2.00000 42 -19.2152 2.00000 43 -19.1903 2.00000 44 -19.1788 2.00000 45 -19.1779 2.00000 46 -19.1753 2.00000 47 -19.1153 2.00000 48 -19.0996 2.00000 49 -19.0775 2.00000 50 -19.0640 2.00000 51 -18.9727 2.00000 52 -18.9425 2.00000 53 -18.9364 2.00000 54 -18.9335 2.00000 55 -18.8898 2.00000 56 -18.8788 2.00000 57 -18.8775 2.00000 58 -18.8690 2.00000 59 -18.8248 2.00000 60 -18.8046 2.00000 61 -18.7688 2.00000 62 -18.7451 2.00000 63 -13.4248 2.00000 64 -13.4233 2.00000 65 -12.8521 2.00000 66 -12.8468 2.00000 67 -12.7948 2.00000 68 -12.7924 2.00000 69 -12.7115 2.00000 70 -12.7081 2.00000 71 -11.4866 2.00000 72 -11.4857 2.00000 73 -11.4784 2.00000 74 -11.4778 2.00000 75 -11.4471 2.00000 76 -11.4469 2.00000 77 -11.1854 2.00000 78 -11.1813 2.00000 79 -11.1603 2.00000 80 -11.1567 2.00000 81 -11.1534 2.00000 82 -11.1498 2.00000 83 -11.1281 2.00000 84 -11.1209 2.00000 85 -11.0960 2.00000 86 -11.0931 2.00000 87 -11.0657 2.00000 88 -11.0613 2.00000 89 -11.0439 2.00000 90 -11.0380 2.00000 91 -11.0369 2.00000 92 -11.0361 2.00000 93 -11.0262 2.00000 94 -11.0244 2.00000 95 -9.4757 2.00000 96 -9.2938 2.00000 97 -9.2637 2.00000 98 -9.1149 2.00000 99 -9.0486 2.00000 100 -8.8718 2.00000 101 -8.8620 2.00000 102 -8.6255 2.00000 103 -8.0619 2.00000 104 -7.9225 2.00000 105 -7.8732 2.00000 106 -7.7246 2.00000 107 -7.7130 2.00000 108 -7.6692 2.00000 109 -7.6221 2.00000 110 -7.6078 2.00000 111 -7.5933 2.00000 112 -7.4812 2.00000 113 -7.4573 2.00000 114 -7.4440 2.00000 115 -7.4439 2.00000 116 -7.4136 2.00000 117 -7.3875 2.00000 118 -7.3478 2.00000 119 -7.3009 2.00000 120 -7.2894 2.00000 121 -7.2506 2.00000 122 -7.2411 2.00000 123 -7.1950 2.00000 124 -7.0867 2.00000 125 -7.0159 2.00000 126 -6.9741 2.00000 127 -6.9715 2.00000 128 -6.8897 2.00000 129 -6.8143 2.00000 130 -6.7581 2.00000 131 -6.6437 2.00000 132 -6.6326 2.00000 133 -6.6057 2.00000 134 -6.5684 2.00000 135 -6.5406 2.00000 136 -6.5319 2.00000 137 -6.4278 2.00000 138 -6.3625 2.00000 139 -6.3599 2.00000 140 -6.2331 2.00000 141 -6.2253 2.00000 142 -6.2041 2.00000 143 -6.0998 2.00000 144 -6.0815 2.00000 145 -5.9643 2.00000 146 -5.9244 2.00000 147 -5.7367 2.00000 148 -5.7330 2.00000 149 -5.3558 2.00000 150 -5.2602 2.00000 151 -5.2147 2.00000 152 -5.1351 2.00000 153 -4.9286 2.00000 154 -4.8933 2.00000 155 -4.8047 2.00000 156 -4.7894 2.00000 157 -4.7759 2.00000 158 -4.6766 2.00000 159 -4.6483 2.00000 160 -4.5688 2.00000 161 -4.5241 2.00000 162 -4.5128 2.00000 163 -4.5049 2.00000 164 -4.3667 2.00000 165 -4.3460 2.00000 166 -4.3366 2.00000 167 -4.1610 2.00000 168 -4.1252 2.00000 169 -3.8455 2.00000 170 -3.7491 2.00000 171 -3.7452 2.00000 172 -3.6900 2.00000 173 -3.6379 2.00000 174 -3.6307 2.00000 175 -3.5316 2.00000 176 -3.5136 2.00000 177 -3.5052 2.00000 178 -3.4251 2.00000 179 -3.4147 2.00000 180 -3.4104 2.00000 181 -3.2967 2.00000 182 -3.2737 2.00000 183 -3.2363 2.00000 184 -3.2277 2.00000 185 -3.2018 2.00000 186 -3.1793 2.00000 187 -3.1641 2.00000 188 -3.1570 2.00000 189 -3.1086 2.00000 190 -3.1048 2.00000 191 -3.0779 2.00000 192 -3.0133 2.00000 193 -2.9977 2.00000 194 -2.9424 2.00000 195 -2.9155 2.00000 196 -2.8906 2.00000 197 -2.8710 2.00000 198 -2.8239 2.00000 199 -2.7928 2.00000 200 -2.7438 2.00000 201 -2.7335 2.00000 202 -2.6841 2.00000 203 -2.5862 2.00000 204 -2.5800 2.00000 205 -2.5623 2.00000 206 -2.5501 2.00000 207 -2.5344 2.00000 208 -2.4937 2.00000 209 -2.4351 2.00000 210 -2.3866 2.00000 211 -2.3346 2.00000 212 -2.2799 2.00000 213 -2.2620 2.00000 214 -2.2518 2.00000 215 -2.2069 2.00000 216 -2.2049 2.00000 217 -2.1938 2.00000 218 -2.1160 2.00000 219 -2.0723 2.00000 220 -2.0150 2.00000 221 -1.9762 2.00000 222 -1.9539 2.00000 223 -1.9214 2.00000 224 -1.7909 2.00000 225 -1.7661 2.00000 226 -1.7639 2.00000 227 -1.7635 2.00000 228 -1.6983 2.00000 229 -1.5833 2.00000 230 -1.5601 2.00000 231 -1.5344 2.00000 232 -1.5189 2.00000 233 -1.5148 2.00000 234 -1.4528 2.00000 235 -1.4046 2.00000 236 -1.3947 2.00000 237 -1.3364 2.00000 238 -1.2764 2.00000 239 -1.2722 2.00000 240 -1.2468 2.00000 241 -1.2221 2.00000 242 -1.1900 2.00000 243 -1.1704 2.00000 244 -1.1687 2.00000 245 -1.1238 2.00000 246 -1.1116 2.00000 247 -1.0710 2.00000 248 -1.0659 2.00000 249 -1.0616 2.00000 250 -1.0411 2.00000 251 -1.0077 2.00000 252 -0.9969 2.00000 253 -0.9700 2.00000 254 -0.9506 2.00000 255 -0.9503 2.00000 256 -0.9130 2.00000 257 -0.9061 2.00000 258 -0.8861 2.00000 259 -0.8823 2.00000 260 -0.8814 2.00000 261 -0.8675 2.00000 262 -0.8455 2.00000 263 -0.8318 2.00000 264 -0.8012 2.00000 265 -0.7816 2.00000 266 -0.7777 2.00000 267 -0.7663 2.00000 268 -0.7268 2.00000 269 -0.7144 2.00000 270 -0.6985 2.00000 271 -0.6836 2.00000 272 -0.6721 2.00000 273 -0.6557 2.00000 274 -0.6250 2.00000 275 -0.5895 2.00000 276 -0.5650 2.00000 277 -0.5602 2.00000 278 -0.4965 2.00000 279 -0.3624 2.00000 280 -0.3492 2.00000 281 5.1990 0.00000 282 5.4062 0.00000 283 5.4436 0.00000 284 5.9869 0.00000 285 6.5598 0.00000 286 6.6562 0.00000 287 6.8680 0.00000 288 6.9376 0.00000 289 6.9741 0.00000 290 7.0891 0.00000 291 7.1233 0.00000 292 7.1502 0.00000 293 7.2869 0.00000 294 7.3595 0.00000 295 7.3765 0.00000 296 7.3803 0.00000 297 7.4003 0.00000 298 7.4461 0.00000 299 7.4513 0.00000 300 7.5464 0.00000 301 7.5915 0.00000 302 7.7373 0.00000 303 7.7480 0.00000 304 7.7736 0.00000 305 7.8060 0.00000 306 7.8423 0.00000 307 7.8614 0.00000 308 7.9047 0.00000 309 7.9056 0.00000 310 7.9515 0.00000 311 7.9932 0.00000 312 8.0012 0.00000 313 8.0318 0.00000 314 8.0580 0.00000 315 8.0839 0.00000 316 8.0867 0.00000 317 8.1411 0.00000 318 8.1528 0.00000 319 8.1821 0.00000 320 8.2506 0.00000 321 8.2521 0.00000 322 8.2772 0.00000 323 8.4030 0.00000 324 8.4035 0.00000 325 8.4403 0.00000 326 8.4688 0.00000 327 8.5028 0.00000 328 8.5170 0.00000 329 8.5643 0.00000 330 8.5866 0.00000 331 8.6434 0.00000 332 8.6994 0.00000 333 8.7012 0.00000 334 8.7342 0.00000 335 8.7482 0.00000 336 8.7749 0.00000 337 8.7966 0.00000 338 8.8002 0.00000 339 8.8292 0.00000 340 8.8480 0.00000 341 8.9083 0.00000 342 8.9202 0.00000 343 8.9338 0.00000 344 9.0319 0.00000 345 9.0616 0.00000 346 9.0625 0.00000 347 9.0730 0.00000 348 9.1049 0.00000 349 9.1483 0.00000 350 9.1947 0.00000 351 9.2457 0.00000 352 9.2459 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9727 2.00000 2 -27.9727 2.00000 3 -27.6485 2.00000 4 -27.6484 2.00000 5 -27.5457 2.00000 6 -27.5456 2.00000 7 -27.5393 2.00000 8 -27.5392 2.00000 9 -23.4681 2.00000 10 -23.4587 2.00000 11 -23.4009 2.00000 12 -23.3978 2.00000 13 -23.1306 2.00000 14 -23.1251 2.00000 15 -23.0704 2.00000 16 -23.0655 2.00000 17 -20.0037 2.00000 18 -19.9716 2.00000 19 -19.9293 2.00000 20 -19.8871 2.00000 21 -19.7674 2.00000 22 -19.7599 2.00000 23 -19.7244 2.00000 24 -19.7241 2.00000 25 -19.6774 2.00000 26 -19.6625 2.00000 27 -19.6291 2.00000 28 -19.6265 2.00000 29 -19.5682 2.00000 30 -19.5591 2.00000 31 -19.5413 2.00000 32 -19.5409 2.00000 33 -19.5288 2.00000 34 -19.4990 2.00000 35 -19.4878 2.00000 36 -19.4814 2.00000 37 -19.3021 2.00000 38 -19.2693 2.00000 39 -19.2265 2.00000 40 -19.2264 2.00000 41 -19.2194 2.00000 42 -19.2131 2.00000 43 -19.1888 2.00000 44 -19.1864 2.00000 45 -19.1754 2.00000 46 -19.1674 2.00000 47 -19.1110 2.00000 48 -19.1046 2.00000 49 -19.0979 2.00000 50 -19.0548 2.00000 51 -18.9712 2.00000 52 -18.9460 2.00000 53 -18.9383 2.00000 54 -18.9338 2.00000 55 -18.8888 2.00000 56 -18.8811 2.00000 57 -18.8799 2.00000 58 -18.8706 2.00000 59 -18.8245 2.00000 60 -18.8035 2.00000 61 -18.7683 2.00000 62 -18.7450 2.00000 63 -13.4272 2.00000 64 -13.4267 2.00000 65 -12.8542 2.00000 66 -12.8488 2.00000 67 -12.7855 2.00000 68 -12.7842 2.00000 69 -12.7118 2.00000 70 -12.7074 2.00000 71 -11.4871 2.00000 72 -11.4865 2.00000 73 -11.4793 2.00000 74 -11.4774 2.00000 75 -11.4508 2.00000 76 -11.4502 2.00000 77 -11.1855 2.00000 78 -11.1811 2.00000 79 -11.1612 2.00000 80 -11.1561 2.00000 81 -11.1522 2.00000 82 -11.1503 2.00000 83 -11.1292 2.00000 84 -11.1222 2.00000 85 -11.0962 2.00000 86 -11.0919 2.00000 87 -11.0656 2.00000 88 -11.0613 2.00000 89 -11.0425 2.00000 90 -11.0388 2.00000 91 -11.0377 2.00000 92 -11.0366 2.00000 93 -11.0264 2.00000 94 -11.0237 2.00000 95 -9.4337 2.00000 96 -9.2436 2.00000 97 -9.2293 2.00000 98 -9.1084 2.00000 99 -9.0447 2.00000 100 -8.9053 2.00000 101 -8.8993 2.00000 102 -8.7392 2.00000 103 -8.0334 2.00000 104 -7.9626 2.00000 105 -7.9246 2.00000 106 -7.7076 2.00000 107 -7.7020 2.00000 108 -7.6921 2.00000 109 -7.6273 2.00000 110 -7.5881 2.00000 111 -7.5816 2.00000 112 -7.4971 2.00000 113 -7.4879 2.00000 114 -7.4479 2.00000 115 -7.4351 2.00000 116 -7.4164 2.00000 117 -7.3982 2.00000 118 -7.3362 2.00000 119 -7.3041 2.00000 120 -7.3010 2.00000 121 -7.2711 2.00000 122 -7.1810 2.00000 123 -7.1612 2.00000 124 -7.0896 2.00000 125 -7.0491 2.00000 126 -6.9434 2.00000 127 -6.9088 2.00000 128 -6.8948 2.00000 129 -6.7547 2.00000 130 -6.7194 2.00000 131 -6.6948 2.00000 132 -6.6486 2.00000 133 -6.5879 2.00000 134 -6.5811 2.00000 135 -6.5536 2.00000 136 -6.5143 2.00000 137 -6.3978 2.00000 138 -6.3475 2.00000 139 -6.2952 2.00000 140 -6.2793 2.00000 141 -6.2713 2.00000 142 -6.1627 2.00000 143 -6.1412 2.00000 144 -6.1330 2.00000 145 -5.9543 2.00000 146 -5.9354 2.00000 147 -5.7501 2.00000 148 -5.7096 2.00000 149 -5.3489 2.00000 150 -5.2726 2.00000 151 -5.1458 2.00000 152 -5.1232 2.00000 153 -4.9675 2.00000 154 -4.8748 2.00000 155 -4.8190 2.00000 156 -4.8162 2.00000 157 -4.7933 2.00000 158 -4.6579 2.00000 159 -4.6289 2.00000 160 -4.5937 2.00000 161 -4.5629 2.00000 162 -4.5395 2.00000 163 -4.4605 2.00000 164 -4.3629 2.00000 165 -4.3216 2.00000 166 -4.2880 2.00000 167 -4.2335 2.00000 168 -4.2088 2.00000 169 -3.8180 2.00000 170 -3.8017 2.00000 171 -3.7735 2.00000 172 -3.6514 2.00000 173 -3.6083 2.00000 174 -3.5698 2.00000 175 -3.4998 2.00000 176 -3.4707 2.00000 177 -3.4140 2.00000 178 -3.3626 2.00000 179 -3.3602 2.00000 180 -3.3199 2.00000 181 -3.3154 2.00000 182 -3.2630 2.00000 183 -3.2180 2.00000 184 -3.2117 2.00000 185 -3.1895 2.00000 186 -3.1891 2.00000 187 -3.1552 2.00000 188 -3.1501 2.00000 189 -3.1278 2.00000 190 -3.1114 2.00000 191 -3.0788 2.00000 192 -3.0583 2.00000 193 -3.0396 2.00000 194 -2.9792 2.00000 195 -2.9526 2.00000 196 -2.9191 2.00000 197 -2.9060 2.00000 198 -2.8738 2.00000 199 -2.8129 2.00000 200 -2.7810 2.00000 201 -2.7431 2.00000 202 -2.6696 2.00000 203 -2.6371 2.00000 204 -2.6184 2.00000 205 -2.6168 2.00000 206 -2.6056 2.00000 207 -2.5405 2.00000 208 -2.5279 2.00000 209 -2.4070 2.00000 210 -2.3963 2.00000 211 -2.3271 2.00000 212 -2.3024 2.00000 213 -2.2463 2.00000 214 -2.2407 2.00000 215 -2.2027 2.00000 216 -2.1940 2.00000 217 -2.1477 2.00000 218 -2.0186 2.00000 219 -2.0118 2.00000 220 -2.0090 2.00000 221 -1.9734 2.00000 222 -1.9451 2.00000 223 -1.8835 2.00000 224 -1.7934 2.00000 225 -1.7585 2.00000 226 -1.7518 2.00000 227 -1.7410 2.00000 228 -1.7335 2.00000 229 -1.5552 2.00000 230 -1.5508 2.00000 231 -1.5323 2.00000 232 -1.5277 2.00000 233 -1.5143 2.00000 234 -1.4776 2.00000 235 -1.4302 2.00000 236 -1.4083 2.00000 237 -1.3242 2.00000 238 -1.3077 2.00000 239 -1.2724 2.00000 240 -1.2186 2.00000 241 -1.1965 2.00000 242 -1.1799 2.00000 243 -1.1739 2.00000 244 -1.1681 2.00000 245 -1.1429 2.00000 246 -1.1069 2.00000 247 -1.0768 2.00000 248 -1.0545 2.00000 249 -1.0409 2.00000 250 -1.0375 2.00000 251 -1.0016 2.00000 252 -0.9935 2.00000 253 -0.9658 2.00000 254 -0.9541 2.00000 255 -0.9391 2.00000 256 -0.9201 2.00000 257 -0.9105 2.00000 258 -0.9041 2.00000 259 -0.8928 2.00000 260 -0.8867 2.00000 261 -0.8678 2.00000 262 -0.8605 2.00000 263 -0.8458 2.00000 264 -0.8238 2.00000 265 -0.8048 2.00000 266 -0.7953 2.00000 267 -0.7513 2.00000 268 -0.7504 2.00000 269 -0.7321 2.00000 270 -0.7203 2.00000 271 -0.7139 2.00000 272 -0.6566 2.00000 273 -0.6529 2.00000 274 -0.6422 2.00000 275 -0.5757 2.00000 276 -0.5745 2.00000 277 -0.5505 2.00000 278 -0.5430 2.00000 279 -0.3617 2.00000 280 -0.3363 2.00000 281 5.2363 0.00000 282 5.4617 0.00000 283 6.2238 0.00000 284 6.2324 0.00000 285 6.3530 0.00000 286 6.4534 0.00000 287 6.5881 0.00000 288 6.7891 0.00000 289 6.8029 0.00000 290 6.8749 0.00000 291 7.0305 0.00000 292 7.0677 0.00000 293 7.1219 0.00000 294 7.1547 0.00000 295 7.2807 0.00000 296 7.3334 0.00000 297 7.3352 0.00000 298 7.3411 0.00000 299 7.3725 0.00000 300 7.6140 0.00000 301 7.6145 0.00000 302 7.6341 0.00000 303 7.7249 0.00000 304 7.7779 0.00000 305 7.7833 0.00000 306 7.8285 0.00000 307 7.8772 0.00000 308 7.9403 0.00000 309 7.9629 0.00000 310 8.0425 0.00000 311 8.0461 0.00000 312 8.0639 0.00000 313 8.0715 0.00000 314 8.0865 0.00000 315 8.1265 0.00000 316 8.1991 0.00000 317 8.2244 0.00000 318 8.2455 0.00000 319 8.2549 0.00000 320 8.2936 0.00000 321 8.3394 0.00000 322 8.4081 0.00000 323 8.4096 0.00000 324 8.4273 0.00000 325 8.4889 0.00000 326 8.5127 0.00000 327 8.5431 0.00000 328 8.5709 0.00000 329 8.5741 0.00000 330 8.5835 0.00000 331 8.6002 0.00000 332 8.7529 0.00000 333 8.7638 0.00000 334 8.7699 0.00000 335 8.7940 0.00000 336 8.8039 0.00000 337 8.8321 0.00000 338 8.8822 0.00000 339 8.8965 0.00000 340 8.9096 0.00000 341 8.9120 0.00000 342 8.9442 0.00000 343 8.9833 0.00000 344 8.9885 0.00000 345 9.0794 0.00000 346 9.0886 0.00000 347 9.1072 0.00000 348 9.1192 0.00000 349 9.1232 0.00000 350 9.1293 0.00000 351 9.2329 0.00000 352 9.2846 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9727 2.00000 2 -27.9727 2.00000 3 -27.6484 2.00000 4 -27.6484 2.00000 5 -27.5456 2.00000 6 -27.5456 2.00000 7 -27.5393 2.00000 8 -27.5393 2.00000 9 -23.4673 2.00000 10 -23.4595 2.00000 11 -23.4019 2.00000 12 -23.3970 2.00000 13 -23.1312 2.00000 14 -23.1246 2.00000 15 -23.0699 2.00000 16 -23.0661 2.00000 17 -20.0036 2.00000 18 -19.9719 2.00000 19 -19.9293 2.00000 20 -19.8876 2.00000 21 -19.7646 2.00000 22 -19.7586 2.00000 23 -19.7274 2.00000 24 -19.7259 2.00000 25 -19.6759 2.00000 26 -19.6630 2.00000 27 -19.6301 2.00000 28 -19.6282 2.00000 29 -19.5652 2.00000 30 -19.5607 2.00000 31 -19.5422 2.00000 32 -19.5415 2.00000 33 -19.5263 2.00000 34 -19.5031 2.00000 35 -19.4848 2.00000 36 -19.4815 2.00000 37 -19.2986 2.00000 38 -19.2730 2.00000 39 -19.2309 2.00000 40 -19.2221 2.00000 41 -19.2203 2.00000 42 -19.2144 2.00000 43 -19.1892 2.00000 44 -19.1864 2.00000 45 -19.1752 2.00000 46 -19.1680 2.00000 47 -19.1103 2.00000 48 -19.1062 2.00000 49 -19.0880 2.00000 50 -19.0610 2.00000 51 -18.9725 2.00000 52 -18.9461 2.00000 53 -18.9385 2.00000 54 -18.9329 2.00000 55 -18.8894 2.00000 56 -18.8819 2.00000 57 -18.8793 2.00000 58 -18.8698 2.00000 59 -18.8243 2.00000 60 -18.8037 2.00000 61 -18.7684 2.00000 62 -18.7452 2.00000 63 -13.4271 2.00000 64 -13.4268 2.00000 65 -12.8518 2.00000 66 -12.8514 2.00000 67 -12.7851 2.00000 68 -12.7845 2.00000 69 -12.7095 2.00000 70 -12.7094 2.00000 71 -11.4871 2.00000 72 -11.4868 2.00000 73 -11.4787 2.00000 74 -11.4779 2.00000 75 -11.4507 2.00000 76 -11.4504 2.00000 77 -11.1836 2.00000 78 -11.1835 2.00000 79 -11.1606 2.00000 80 -11.1602 2.00000 81 -11.1492 2.00000 82 -11.1489 2.00000 83 -11.1266 2.00000 84 -11.1265 2.00000 85 -11.0938 2.00000 86 -11.0937 2.00000 87 -11.0634 2.00000 88 -11.0633 2.00000 89 -11.0409 2.00000 90 -11.0407 2.00000 91 -11.0374 2.00000 92 -11.0372 2.00000 93 -11.0250 2.00000 94 -11.0249 2.00000 95 -9.4344 2.00000 96 -9.2425 2.00000 97 -9.2267 2.00000 98 -9.1016 2.00000 99 -9.0476 2.00000 100 -8.9155 2.00000 101 -8.9001 2.00000 102 -8.7350 2.00000 103 -8.0322 2.00000 104 -7.9651 2.00000 105 -7.9226 2.00000 106 -7.7143 2.00000 107 -7.7119 2.00000 108 -7.6696 2.00000 109 -7.6308 2.00000 110 -7.5813 2.00000 111 -7.5653 2.00000 112 -7.5600 2.00000 113 -7.4994 2.00000 114 -7.4348 2.00000 115 -7.4121 2.00000 116 -7.3974 2.00000 117 -7.3756 2.00000 118 -7.3608 2.00000 119 -7.2922 2.00000 120 -7.2898 2.00000 121 -7.2729 2.00000 122 -7.1871 2.00000 123 -7.1745 2.00000 124 -7.0885 2.00000 125 -7.0639 2.00000 126 -6.9355 2.00000 127 -6.8978 2.00000 128 -6.8929 2.00000 129 -6.7593 2.00000 130 -6.7358 2.00000 131 -6.6977 2.00000 132 -6.6760 2.00000 133 -6.5770 2.00000 134 -6.5543 2.00000 135 -6.5472 2.00000 136 -6.5433 2.00000 137 -6.3801 2.00000 138 -6.3105 2.00000 139 -6.3053 2.00000 140 -6.3013 2.00000 141 -6.2666 2.00000 142 -6.1549 2.00000 143 -6.1494 2.00000 144 -6.1415 2.00000 145 -5.9491 2.00000 146 -5.9388 2.00000 147 -5.7383 2.00000 148 -5.7224 2.00000 149 -5.3236 2.00000 150 -5.2826 2.00000 151 -5.1519 2.00000 152 -5.1435 2.00000 153 -4.9226 2.00000 154 -4.9198 2.00000 155 -4.8301 2.00000 156 -4.7949 2.00000 157 -4.7485 2.00000 158 -4.7211 2.00000 159 -4.5958 2.00000 160 -4.5784 2.00000 161 -4.5751 2.00000 162 -4.5490 2.00000 163 -4.4248 2.00000 164 -4.4149 2.00000 165 -4.3212 2.00000 166 -4.2944 2.00000 167 -4.2378 2.00000 168 -4.2036 2.00000 169 -3.8246 2.00000 170 -3.8051 2.00000 171 -3.7643 2.00000 172 -3.6356 2.00000 173 -3.5981 2.00000 174 -3.5924 2.00000 175 -3.5113 2.00000 176 -3.4562 2.00000 177 -3.3945 2.00000 178 -3.3550 2.00000 179 -3.3538 2.00000 180 -3.3483 2.00000 181 -3.3294 2.00000 182 -3.2487 2.00000 183 -3.2323 2.00000 184 -3.2180 2.00000 185 -3.1973 2.00000 186 -3.1807 2.00000 187 -3.1679 2.00000 188 -3.1330 2.00000 189 -3.1168 2.00000 190 -3.1012 2.00000 191 -3.0778 2.00000 192 -3.0573 2.00000 193 -3.0454 2.00000 194 -2.9522 2.00000 195 -2.9510 2.00000 196 -2.9277 2.00000 197 -2.8891 2.00000 198 -2.8633 2.00000 199 -2.7921 2.00000 200 -2.7852 2.00000 201 -2.7442 2.00000 202 -2.7364 2.00000 203 -2.6398 2.00000 204 -2.6359 2.00000 205 -2.6095 2.00000 206 -2.5851 2.00000 207 -2.5432 2.00000 208 -2.5360 2.00000 209 -2.4019 2.00000 210 -2.3693 2.00000 211 -2.3216 2.00000 212 -2.2996 2.00000 213 -2.2586 2.00000 214 -2.2502 2.00000 215 -2.1914 2.00000 216 -2.1796 2.00000 217 -2.1682 2.00000 218 -2.0414 2.00000 219 -2.0339 2.00000 220 -1.9735 2.00000 221 -1.9703 2.00000 222 -1.9472 2.00000 223 -1.8911 2.00000 224 -1.7902 2.00000 225 -1.7682 2.00000 226 -1.7587 2.00000 227 -1.7473 2.00000 228 -1.7373 2.00000 229 -1.5592 2.00000 230 -1.5431 2.00000 231 -1.5358 2.00000 232 -1.5260 2.00000 233 -1.4890 2.00000 234 -1.4742 2.00000 235 -1.4354 2.00000 236 -1.3985 2.00000 237 -1.3291 2.00000 238 -1.3194 2.00000 239 -1.2708 2.00000 240 -1.2150 2.00000 241 -1.1928 2.00000 242 -1.1866 2.00000 243 -1.1730 2.00000 244 -1.1701 2.00000 245 -1.1233 2.00000 246 -1.1230 2.00000 247 -1.0870 2.00000 248 -1.0452 2.00000 249 -1.0446 2.00000 250 -1.0205 2.00000 251 -1.0032 2.00000 252 -0.9980 2.00000 253 -0.9839 2.00000 254 -0.9780 2.00000 255 -0.9530 2.00000 256 -0.9279 2.00000 257 -0.9001 2.00000 258 -0.8900 2.00000 259 -0.8887 2.00000 260 -0.8724 2.00000 261 -0.8596 2.00000 262 -0.8358 2.00000 263 -0.8190 2.00000 264 -0.8168 2.00000 265 -0.8007 2.00000 266 -0.7887 2.00000 267 -0.7847 2.00000 268 -0.7686 2.00000 269 -0.7234 2.00000 270 -0.7197 2.00000 271 -0.7056 2.00000 272 -0.6812 2.00000 273 -0.6508 2.00000 274 -0.6453 2.00000 275 -0.6069 2.00000 276 -0.5766 2.00000 277 -0.5645 2.00000 278 -0.4899 2.00000 279 -0.3618 2.00000 280 -0.3537 2.00000 281 5.4064 0.00000 282 5.6926 0.00000 283 5.8053 0.00000 284 5.8796 0.00000 285 6.4080 0.00000 286 6.4823 0.00000 287 6.6298 0.00000 288 6.7596 0.00000 289 6.7619 0.00000 290 6.9113 0.00000 291 7.0915 0.00000 292 7.0968 0.00000 293 7.1853 0.00000 294 7.2768 0.00000 295 7.3139 0.00000 296 7.3643 0.00000 297 7.3729 0.00000 298 7.4606 0.00000 299 7.5218 0.00000 300 7.5251 0.00000 301 7.5958 0.00000 302 7.6402 0.00000 303 7.6596 0.00000 304 7.7942 0.00000 305 7.8284 0.00000 306 7.8372 0.00000 307 7.9006 0.00000 308 7.9189 0.00000 309 7.9248 0.00000 310 7.9639 0.00000 311 8.0362 0.00000 312 8.0462 0.00000 313 8.0680 0.00000 314 8.1112 0.00000 315 8.1324 0.00000 316 8.1753 0.00000 317 8.2077 0.00000 318 8.2196 0.00000 319 8.2557 0.00000 320 8.2637 0.00000 321 8.3732 0.00000 322 8.3841 0.00000 323 8.4100 0.00000 324 8.4317 0.00000 325 8.4834 0.00000 326 8.4835 0.00000 327 8.5093 0.00000 328 8.5293 0.00000 329 8.5535 0.00000 330 8.5805 0.00000 331 8.6422 0.00000 332 8.6473 0.00000 333 8.6724 0.00000 334 8.7146 0.00000 335 8.7696 0.00000 336 8.8015 0.00000 337 8.8127 0.00000 338 8.8199 0.00000 339 8.8607 0.00000 340 8.9239 0.00000 341 8.9420 0.00000 342 8.9953 0.00000 343 9.0523 0.00000 344 9.0544 0.00000 345 9.1069 0.00000 346 9.1102 0.00000 347 9.1584 0.00000 348 9.1614 0.00000 349 9.1754 0.00000 350 9.1875 0.00000 351 9.1967 0.00000 352 9.2830 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9727 2.00000 2 -27.9727 2.00000 3 -27.6485 2.00000 4 -27.6484 2.00000 5 -27.5457 2.00000 6 -27.5456 2.00000 7 -27.5393 2.00000 8 -27.5392 2.00000 9 -23.4665 2.00000 10 -23.4603 2.00000 11 -23.4028 2.00000 12 -23.3961 2.00000 13 -23.1318 2.00000 14 -23.1240 2.00000 15 -23.0693 2.00000 16 -23.0667 2.00000 17 -20.0041 2.00000 18 -19.9712 2.00000 19 -19.9297 2.00000 20 -19.8869 2.00000 21 -19.7617 2.00000 22 -19.7596 2.00000 23 -19.7313 2.00000 24 -19.7265 2.00000 25 -19.6724 2.00000 26 -19.6633 2.00000 27 -19.6303 2.00000 28 -19.6298 2.00000 29 -19.5656 2.00000 30 -19.5604 2.00000 31 -19.5456 2.00000 32 -19.5373 2.00000 33 -19.5252 2.00000 34 -19.5069 2.00000 35 -19.4848 2.00000 36 -19.4792 2.00000 37 -19.2944 2.00000 38 -19.2755 2.00000 39 -19.2370 2.00000 40 -19.2237 2.00000 41 -19.2153 2.00000 42 -19.2152 2.00000 43 -19.1916 2.00000 44 -19.1834 2.00000 45 -19.1753 2.00000 46 -19.1693 2.00000 47 -19.1147 2.00000 48 -19.0955 2.00000 49 -19.0853 2.00000 50 -19.0667 2.00000 51 -18.9722 2.00000 52 -18.9462 2.00000 53 -18.9391 2.00000 54 -18.9335 2.00000 55 -18.8901 2.00000 56 -18.8827 2.00000 57 -18.8783 2.00000 58 -18.8690 2.00000 59 -18.8239 2.00000 60 -18.8040 2.00000 61 -18.7686 2.00000 62 -18.7452 2.00000 63 -13.4275 2.00000 64 -13.4264 2.00000 65 -12.8539 2.00000 66 -12.8492 2.00000 67 -12.7861 2.00000 68 -12.7833 2.00000 69 -12.7117 2.00000 70 -12.7072 2.00000 71 -11.4871 2.00000 72 -11.4869 2.00000 73 -11.4801 2.00000 74 -11.4765 2.00000 75 -11.4506 2.00000 76 -11.4504 2.00000 77 -11.1854 2.00000 78 -11.1813 2.00000 79 -11.1609 2.00000 80 -11.1570 2.00000 81 -11.1529 2.00000 82 -11.1498 2.00000 83 -11.1300 2.00000 84 -11.1216 2.00000 85 -11.0958 2.00000 86 -11.0930 2.00000 87 -11.0660 2.00000 88 -11.0608 2.00000 89 -11.0428 2.00000 90 -11.0384 2.00000 91 -11.0384 2.00000 92 -11.0363 2.00000 93 -11.0264 2.00000 94 -11.0235 2.00000 95 -9.4350 2.00000 96 -9.2400 2.00000 97 -9.2240 2.00000 98 -9.0928 2.00000 99 -9.0554 2.00000 100 -8.9167 2.00000 101 -8.9088 2.00000 102 -8.7301 2.00000 103 -8.0345 2.00000 104 -7.9627 2.00000 105 -7.9213 2.00000 106 -7.7277 2.00000 107 -7.6946 2.00000 108 -7.6855 2.00000 109 -7.6268 2.00000 110 -7.6039 2.00000 111 -7.5743 2.00000 112 -7.5025 2.00000 113 -7.4952 2.00000 114 -7.4402 2.00000 115 -7.4342 2.00000 116 -7.3994 2.00000 117 -7.3920 2.00000 118 -7.3157 2.00000 119 -7.2919 2.00000 120 -7.2859 2.00000 121 -7.2819 2.00000 122 -7.2019 2.00000 123 -7.1785 2.00000 124 -7.1067 2.00000 125 -7.0464 2.00000 126 -6.9255 2.00000 127 -6.8918 2.00000 128 -6.8802 2.00000 129 -6.7796 2.00000 130 -6.7625 2.00000 131 -6.6862 2.00000 132 -6.6370 2.00000 133 -6.6180 2.00000 134 -6.6180 2.00000 135 -6.5233 2.00000 136 -6.5041 2.00000 137 -6.3608 2.00000 138 -6.3111 2.00000 139 -6.3080 2.00000 140 -6.3002 2.00000 141 -6.2657 2.00000 142 -6.1809 2.00000 143 -6.1404 2.00000 144 -6.1309 2.00000 145 -5.9644 2.00000 146 -5.9196 2.00000 147 -5.7374 2.00000 148 -5.7298 2.00000 149 -5.3344 2.00000 150 -5.2256 2.00000 151 -5.1926 2.00000 152 -5.1399 2.00000 153 -4.9432 2.00000 154 -4.9127 2.00000 155 -4.8309 2.00000 156 -4.7999 2.00000 157 -4.7798 2.00000 158 -4.6554 2.00000 159 -4.6125 2.00000 160 -4.5722 2.00000 161 -4.5642 2.00000 162 -4.5563 2.00000 163 -4.4650 2.00000 164 -4.4027 2.00000 165 -4.3156 2.00000 166 -4.3026 2.00000 167 -4.2316 2.00000 168 -4.2106 2.00000 169 -3.8174 2.00000 170 -3.8045 2.00000 171 -3.7781 2.00000 172 -3.6321 2.00000 173 -3.6191 2.00000 174 -3.5664 2.00000 175 -3.4886 2.00000 176 -3.4454 2.00000 177 -3.3858 2.00000 178 -3.3819 2.00000 179 -3.3489 2.00000 180 -3.3443 2.00000 181 -3.3230 2.00000 182 -3.2771 2.00000 183 -3.2361 2.00000 184 -3.2144 2.00000 185 -3.1781 2.00000 186 -3.1728 2.00000 187 -3.1644 2.00000 188 -3.1299 2.00000 189 -3.1123 2.00000 190 -3.0978 2.00000 191 -3.0853 2.00000 192 -3.0499 2.00000 193 -3.0439 2.00000 194 -2.9835 2.00000 195 -2.9594 2.00000 196 -2.9500 2.00000 197 -2.8868 2.00000 198 -2.8349 2.00000 199 -2.8055 2.00000 200 -2.7723 2.00000 201 -2.7363 2.00000 202 -2.7225 2.00000 203 -2.6408 2.00000 204 -2.6356 2.00000 205 -2.6194 2.00000 206 -2.5724 2.00000 207 -2.5391 2.00000 208 -2.5276 2.00000 209 -2.4386 2.00000 210 -2.3570 2.00000 211 -2.3118 2.00000 212 -2.2982 2.00000 213 -2.2705 2.00000 214 -2.2460 2.00000 215 -2.1974 2.00000 216 -2.1689 2.00000 217 -2.1682 2.00000 218 -2.0455 2.00000 219 -2.0047 2.00000 220 -2.0022 2.00000 221 -1.9714 2.00000 222 -1.9599 2.00000 223 -1.8947 2.00000 224 -1.7854 2.00000 225 -1.7841 2.00000 226 -1.7623 2.00000 227 -1.7534 2.00000 228 -1.7356 2.00000 229 -1.5551 2.00000 230 -1.5417 2.00000 231 -1.5333 2.00000 232 -1.5247 2.00000 233 -1.4749 2.00000 234 -1.4739 2.00000 235 -1.4263 2.00000 236 -1.3962 2.00000 237 -1.3307 2.00000 238 -1.3090 2.00000 239 -1.2615 2.00000 240 -1.2490 2.00000 241 -1.2146 2.00000 242 -1.2044 2.00000 243 -1.1735 2.00000 244 -1.1672 2.00000 245 -1.1411 2.00000 246 -1.1267 2.00000 247 -1.0702 2.00000 248 -1.0605 2.00000 249 -1.0366 2.00000 250 -1.0102 2.00000 251 -1.0004 2.00000 252 -0.9994 2.00000 253 -0.9504 2.00000 254 -0.9452 2.00000 255 -0.9266 2.00000 256 -0.9165 2.00000 257 -0.9146 2.00000 258 -0.9136 2.00000 259 -0.8884 2.00000 260 -0.8609 2.00000 261 -0.8569 2.00000 262 -0.8567 2.00000 263 -0.8553 2.00000 264 -0.8236 2.00000 265 -0.8111 2.00000 266 -0.7857 2.00000 267 -0.7548 2.00000 268 -0.7502 2.00000 269 -0.7274 2.00000 270 -0.7202 2.00000 271 -0.7065 2.00000 272 -0.6686 2.00000 273 -0.6527 2.00000 274 -0.6489 2.00000 275 -0.6271 2.00000 276 -0.5977 2.00000 277 -0.5560 2.00000 278 -0.4915 2.00000 279 -0.3538 2.00000 280 -0.3508 2.00000 281 5.4940 0.00000 282 5.7144 0.00000 283 5.9556 0.00000 284 6.0034 0.00000 285 6.0553 0.00000 286 6.2206 0.00000 287 6.3726 0.00000 288 6.7109 0.00000 289 6.9977 0.00000 290 7.0158 0.00000 291 7.1693 0.00000 292 7.2221 0.00000 293 7.2483 0.00000 294 7.3049 0.00000 295 7.3350 0.00000 296 7.3812 0.00000 297 7.4077 0.00000 298 7.4099 0.00000 299 7.4578 0.00000 300 7.5788 0.00000 301 7.6183 0.00000 302 7.6653 0.00000 303 7.7719 0.00000 304 7.7781 0.00000 305 7.7918 0.00000 306 7.8558 0.00000 307 7.8898 0.00000 308 7.8906 0.00000 309 7.9211 0.00000 310 7.9961 0.00000 311 8.0115 0.00000 312 8.0653 0.00000 313 8.0802 0.00000 314 8.1259 0.00000 315 8.1377 0.00000 316 8.1508 0.00000 317 8.1623 0.00000 318 8.2379 0.00000 319 8.2427 0.00000 320 8.2776 0.00000 321 8.3027 0.00000 322 8.3404 0.00000 323 8.3876 0.00000 324 8.3969 0.00000 325 8.4162 0.00000 326 8.4411 0.00000 327 8.4757 0.00000 328 8.5517 0.00000 329 8.5771 0.00000 330 8.6042 0.00000 331 8.6208 0.00000 332 8.6617 0.00000 333 8.7161 0.00000 334 8.7702 0.00000 335 8.7825 0.00000 336 8.8008 0.00000 337 8.8050 0.00000 338 8.8599 0.00000 339 8.8796 0.00000 340 8.9027 0.00000 341 8.9140 0.00000 342 8.9294 0.00000 343 8.9327 0.00000 344 9.0565 0.00000 345 9.0639 0.00000 346 9.1133 0.00000 347 9.1774 0.00000 348 9.2198 0.00000 349 9.2356 0.00000 350 9.2524 0.00000 351 9.2629 0.00000 352 9.2726 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.155 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.155 -2.163 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.722 0.000 -0.000 -16.476 0.000 -0.000 -0.001 -0.001 0.000 -16.725 0.001 0.000 -16.479 0.001 -0.001 -0.001 -0.000 0.001 -16.724 -0.000 0.001 -16.478 0.000 0.000 -16.476 0.000 -0.000 -16.227 0.000 -0.000 -0.001 -0.001 0.000 -16.479 0.001 0.000 -16.230 0.001 -0.001 -0.001 -0.000 0.001 -16.478 -0.000 0.001 -16.229 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.225 0.000 0.086 0.013 0.000 -0.075 0.001 0.000 0.000 -0.000 -0.001 -0.000 0.000 0.000 3.414 0.000 0.000 -1.385 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.018 0.086 0.000 3.231 0.003 0.000 -1.239 0.007 0.000 0.000 0.033 -0.013 -0.005 -0.025 0.013 0.000 0.003 3.335 0.000 0.007 -1.326 0.000 0.000 -0.017 -0.008 -0.012 0.000 0.000 -1.385 0.000 0.000 1.367 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.075 0.000 -1.239 0.007 0.000 1.257 -0.017 0.000 0.000 -0.027 0.014 0.004 0.025 0.001 0.000 0.007 -1.326 0.000 -0.017 1.327 0.000 0.000 0.013 0.008 0.013 0.000 0.000 0.036 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 -0.000 0.000 0.033 -0.017 0.000 -0.027 0.013 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2997410 Edisp (eV): -12.72703 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.00976 1161.00976 1161.00976 Ewald -5432.96444 -8342.19902 -7282.29623 -0.00000 0.00000 403.69685 Hartree 5824.43138 3863.93061 4338.43932 -0.00001 -0.00001 270.71285 E(xc) -2509.77663 -2514.30219 -2510.93278 0.00015 0.00002 1.26074 Local -8681.81160 -4021.84823 -5350.25129 0.00179 0.00002 -651.38654 n-local -688.42160 -696.86095 -688.39010 -0.01460 -0.00015 -1.97600 augment 157.22039 170.49662 156.13685 -0.00156 -0.00009 -0.62880 Kinetic 10183.73486 10394.99824 10190.22605 0.06249 0.00121 -22.15655 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.84501 -14.94562 -13.59875 -0.00000 0.00000 0.35247 ------------------------------------------------------------------------------------- Total -0.42289 0.27921 0.34282 0.00000 0.00000 -0.12496 in kB -0.45557 0.30078 0.36931 0.00000 0.00000 -0.13462 external pressure = 0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.27 direct lattice vectors reciprocal lattice vectors 19.745062875 0.000000000 -0.105166929 0.050670278 -0.062553302 0.004638590 9.872531438 7.993183126 -0.052583465 0.000000000 0.125106604 0.000000000 -0.863088874 0.000000000 9.428070085 0.000565210 0.000000000 0.106117988 length of vectors 19.745342945 12.702779952 9.467493224 0.080634417 0.125106604 0.106119493 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.864E-05 0.485E+02 0.126E+03 -.106E-10 -.490E+02 0.574E+00 -.271E-19 0.503E+00 -.106E-02 0.265E-07 -.265E-03 0.127E+03 -.864E-05 -.485E+02 -.126E+03 0.132E-10 0.490E+02 -.574E+00 0.271E-19 -.503E+00 0.106E-02 -.266E-07 0.265E-03 -.133E+03 0.338E-05 0.601E+02 0.132E+03 0.169E-10 -.602E+02 0.623E+00 0.000E+00 0.141E+00 -.419E-02 -.210E-06 -.251E-02 0.133E+03 -.338E-05 -.601E+02 -.132E+03 -.178E-10 0.602E+02 -.623E+00 0.000E+00 -.141E+00 0.419E-02 0.210E-06 0.251E-02 -.347E+02 -.775E+02 -.644E+02 0.341E+02 0.769E+02 0.650E+02 0.489E+00 0.578E+00 -.445E+00 -.360E-02 0.101E-02 -.407E-02 0.347E+02 -.775E+02 0.644E+02 -.341E+02 0.769E+02 -.650E+02 -.489E+00 0.578E+00 0.445E+00 0.359E-02 0.101E-02 0.407E-02 0.347E+02 0.775E+02 0.644E+02 -.341E+02 -.769E+02 -.650E+02 -.489E+00 -.578E+00 0.445E+00 0.360E-02 -.101E-02 0.407E-02 -.347E+02 0.775E+02 -.644E+02 0.341E+02 -.769E+02 0.650E+02 0.489E+00 -.578E+00 -.445E+00 -.359E-02 -.101E-02 -.407E-02 -.695E-12 0.649E-14 -.217E-11 -.690E-12 0.362E-12 -.666E-13 -.656E-27 0.000E+00 0.000E+00 0.995E-12 -.286E-12 0.206E-12 0.347E-13 0.939E-13 0.708E-14 -.143E-12 -.334E-12 -.194E-12 0.899E-28 0.000E+00 -.126E-28 0.871E-12 0.625E-12 0.108E-11 -.812E-13 0.497E-14 -.215E-13 0.226E-11 -.378E-11 -.555E-11 -.202E-27 0.000E+00 0.000E+00 -.404E-12 0.616E-12 -.291E-12 -.507E-12 -.415E-12 0.186E-11 -.209E-13 0.958E-13 0.438E-14 0.126E-27 0.000E+00 0.000E+00 0.424E-13 0.491E-12 0.143E-12 -.146E+01 0.120E+01 0.254E+01 0.141E+01 -.105E+01 -.292E+01 0.442E-01 -.963E-01 0.373E+00 0.253E-03 -.930E-03 0.562E-03 0.146E+01 0.120E+01 -.254E+01 -.141E+01 -.105E+01 0.292E+01 -.442E-01 -.963E-01 -.373E+00 -.253E-03 -.930E-03 -.562E-03 0.146E+01 -.120E+01 -.254E+01 -.141E+01 0.105E+01 0.292E+01 -.442E-01 0.963E-01 -.373E+00 -.253E-03 0.930E-03 -.562E-03 -.146E+01 -.120E+01 0.254E+01 0.141E+01 0.105E+01 -.292E+01 0.442E-01 0.963E-01 0.373E+00 0.253E-03 0.930E-03 0.562E-03 -.543E+02 -.998E+00 -.329E+01 0.533E+02 -.748E+00 0.405E+01 0.107E+01 0.178E+01 -.759E+00 -.202E-02 -.231E-02 -.451E-03 0.543E+02 -.998E+00 0.329E+01 -.533E+02 -.748E+00 -.405E+01 -.107E+01 0.178E+01 0.759E+00 0.202E-02 -.231E-02 0.451E-03 0.543E+02 0.998E+00 0.329E+01 -.533E+02 0.748E+00 -.405E+01 -.107E+01 -.178E+01 0.759E+00 0.202E-02 0.231E-02 0.451E-03 -.543E+02 0.998E+00 -.329E+01 0.533E+02 0.748E+00 0.405E+01 0.107E+01 -.178E+01 -.759E+00 -.202E-02 0.231E-02 -.451E-03 0.484E+02 0.213E+01 0.104E+02 -.509E+02 -.870E+00 -.103E+02 0.241E+01 -.128E+01 -.885E-01 0.968E-02 -.138E-02 -.203E-02 -.484E+02 0.213E+01 -.104E+02 0.509E+02 -.870E+00 0.103E+02 -.241E+01 -.128E+01 0.885E-01 -.968E-02 -.138E-02 0.203E-02 -.484E+02 -.213E+01 -.104E+02 0.509E+02 0.870E+00 0.103E+02 -.241E+01 0.128E+01 0.885E-01 -.968E-02 0.138E-02 0.203E-02 0.484E+02 -.213E+01 0.104E+02 -.509E+02 0.870E+00 -.103E+02 0.241E+01 0.128E+01 -.885E-01 0.968E-02 0.138E-02 -.203E-02 0.114E+02 -.405E-05 -.550E+02 -.118E+02 0.681E-11 0.552E+02 0.398E+00 0.542E-19 -.199E+00 -.347E-02 -.308E-07 0.403E-02 -.114E+02 0.405E-05 0.550E+02 0.118E+02 -.570E-11 -.552E+02 -.398E+00 -.542E-19 0.199E+00 0.347E-02 0.308E-07 -.403E-02 0.332E+02 0.147E-05 0.730E+02 -.338E+02 -.203E-11 -.736E+02 0.617E+00 0.000E+00 0.558E+00 -.475E-02 -.160E-06 0.774E-03 -.332E+02 -.147E-05 -.730E+02 0.338E+02 -.105E-11 0.736E+02 -.617E+00 0.000E+00 -.558E+00 0.475E-02 0.160E-06 -.774E-03 0.191E+02 -.789E+02 0.292E+02 -.194E+02 0.791E+02 -.296E+02 0.318E+00 -.117E+00 0.309E+00 -.346E-02 0.256E-02 0.179E-02 -.191E+02 -.789E+02 -.292E+02 0.194E+02 0.791E+02 0.296E+02 -.318E+00 -.117E+00 -.309E+00 0.346E-02 0.256E-02 -.179E-02 -.191E+02 0.789E+02 -.292E+02 0.194E+02 -.791E+02 0.296E+02 -.318E+00 0.117E+00 -.309E+00 0.346E-02 -.256E-02 -.179E-02 0.191E+02 0.789E+02 0.292E+02 -.194E+02 -.791E+02 -.296E+02 0.318E+00 0.117E+00 0.309E+00 -.346E-02 -.256E-02 0.179E-02 0.252E+02 -.218E+03 0.966E+02 -.351E+02 0.253E+03 -.116E+03 0.999E+01 -.357E+02 0.197E+02 -.378E-02 -.366E-02 0.129E-02 -.252E+02 -.218E+03 -.966E+02 0.351E+02 0.253E+03 0.116E+03 -.999E+01 -.357E+02 -.197E+02 0.378E-02 -.366E-02 -.129E-02 -.252E+02 0.218E+03 -.966E+02 0.351E+02 -.253E+03 0.116E+03 -.999E+01 0.357E+02 -.197E+02 0.378E-02 0.366E-02 -.129E-02 0.252E+02 0.218E+03 0.966E+02 -.351E+02 -.253E+03 -.116E+03 0.999E+01 0.357E+02 0.197E+02 -.378E-02 0.366E-02 0.129E-02 0.798E+01 0.226E+03 0.113E+03 -.165E+02 -.262E+03 -.134E+03 0.858E+01 0.362E+02 0.219E+02 -.398E-02 -.947E-03 0.678E-03 -.798E+01 0.226E+03 -.113E+03 0.165E+02 -.262E+03 0.134E+03 -.858E+01 0.362E+02 -.219E+02 0.398E-02 -.947E-03 -.678E-03 -.798E+01 -.226E+03 -.113E+03 0.165E+02 0.262E+03 0.134E+03 -.858E+01 -.362E+02 -.219E+02 0.398E-02 0.947E-03 -.678E-03 0.798E+01 -.226E+03 0.113E+03 -.165E+02 0.262E+03 -.134E+03 0.858E+01 -.362E+02 0.219E+02 -.398E-02 0.947E-03 0.678E-03 0.363E+02 0.404E+01 -.233E+03 -.507E+02 -.504E+01 0.275E+03 0.144E+02 0.993E+00 -.416E+02 -.387E-02 -.732E-03 -.372E-02 -.363E+02 0.404E+01 0.233E+03 0.507E+02 -.504E+01 -.275E+03 -.144E+02 0.993E+00 0.416E+02 0.387E-02 -.732E-03 0.372E-02 -.363E+02 -.404E+01 0.233E+03 0.507E+02 0.504E+01 -.275E+03 -.144E+02 -.993E+00 0.416E+02 0.387E-02 0.732E-03 0.372E-02 0.363E+02 -.404E+01 -.233E+03 -.507E+02 0.504E+01 0.275E+03 0.144E+02 -.993E+00 -.416E+02 -.387E-02 0.732E-03 -.372E-02 -.105E+02 -.202E+03 0.106E+03 0.201E+01 0.236E+03 -.123E+03 0.857E+01 -.340E+02 0.176E+02 -.241E-02 -.220E-02 0.739E-03 0.105E+02 -.202E+03 -.106E+03 -.201E+01 0.236E+03 0.123E+03 -.857E+01 -.340E+02 -.176E+02 0.241E-02 -.220E-02 -.739E-03 0.105E+02 0.202E+03 -.106E+03 -.201E+01 -.236E+03 0.123E+03 -.857E+01 0.340E+02 -.176E+02 0.241E-02 0.220E-02 -.739E-03 -.105E+02 0.202E+03 0.106E+03 0.201E+01 -.236E+03 -.123E+03 0.857E+01 0.340E+02 0.176E+02 -.241E-02 0.220E-02 0.739E-03 0.140E+02 0.195E+03 0.108E+03 -.248E+02 -.227E+03 -.125E+03 0.108E+02 0.324E+02 0.175E+02 -.462E-02 0.345E-03 -.111E-03 -.140E+02 0.195E+03 -.108E+03 0.248E+02 -.227E+03 0.125E+03 -.108E+02 0.324E+02 -.175E+02 0.462E-02 0.345E-03 0.111E-03 -.140E+02 -.195E+03 -.108E+03 0.248E+02 0.227E+03 0.125E+03 -.108E+02 -.324E+02 -.175E+02 0.462E-02 -.345E-03 0.111E-03 0.140E+02 -.195E+03 0.108E+03 -.248E+02 0.227E+03 -.125E+03 0.108E+02 -.324E+02 0.175E+02 -.462E-02 -.345E-03 -.111E-03 0.289E+02 -.254E+01 -.220E+03 -.414E+02 0.337E+01 0.259E+03 0.125E+02 -.808E+00 -.390E+02 -.445E-02 -.115E-02 -.456E-03 -.289E+02 -.254E+01 0.220E+03 0.414E+02 0.337E+01 -.259E+03 -.125E+02 -.808E+00 0.390E+02 0.445E-02 -.115E-02 0.456E-03 -.289E+02 0.254E+01 0.220E+03 0.414E+02 -.337E+01 -.259E+03 -.125E+02 0.808E+00 0.390E+02 0.445E-02 0.115E-02 0.456E-03 0.289E+02 0.254E+01 -.220E+03 -.414E+02 -.337E+01 0.259E+03 0.125E+02 0.808E+00 -.390E+02 -.445E-02 0.115E-02 -.456E-03 -.246E+03 -.502E+02 -.111E+02 0.286E+03 0.568E+02 0.151E+02 -.404E+02 -.662E+01 -.397E+01 0.110E-02 0.472E-03 -.190E-02 0.246E+03 -.502E+02 0.111E+02 -.286E+03 0.568E+02 -.151E+02 0.404E+02 -.662E+01 0.397E+01 -.110E-02 0.471E-03 0.190E-02 0.246E+03 0.502E+02 0.111E+02 -.286E+03 -.568E+02 -.151E+02 0.404E+02 0.662E+01 0.397E+01 -.110E-02 -.472E-03 0.190E-02 -.246E+03 0.502E+02 -.111E+02 0.286E+03 -.568E+02 0.151E+02 -.404E+02 0.662E+01 -.397E+01 0.110E-02 -.471E-03 -.190E-02 -.272E+03 0.185E+02 -.855E+00 0.319E+03 -.200E+02 0.165E+01 -.471E+02 0.153E+01 -.820E+00 -.892E-02 -.566E-03 -.253E-03 0.272E+03 0.185E+02 0.855E+00 -.319E+03 -.200E+02 -.165E+01 0.471E+02 0.153E+01 0.820E+00 0.892E-02 -.565E-03 0.253E-03 0.272E+03 -.185E+02 0.855E+00 -.319E+03 0.200E+02 -.165E+01 0.471E+02 -.153E+01 0.820E+00 0.892E-02 0.566E-03 0.253E-03 -.272E+03 -.185E+02 -.855E+00 0.319E+03 0.200E+02 0.165E+01 -.471E+02 -.153E+01 -.820E+00 -.892E-02 0.565E-03 -.253E-03 -.744E+01 -.111E-05 -.117E+03 -.667E+01 0.837E-12 0.843E+02 0.141E+02 -.542E-19 0.326E+02 -.295E-02 -.542E-07 0.174E-02 0.744E+01 0.111E-05 0.117E+03 0.667E+01 -.417E-11 -.843E+02 -.141E+02 0.542E-19 -.326E+02 0.295E-02 0.542E-07 -.174E-02 -.100E+01 0.378E-05 -.105E+03 -.272E+01 0.729E-13 0.718E+02 0.371E+01 0.000E+00 0.331E+02 -.139E-02 0.788E-08 -.128E-02 0.100E+01 -.378E-05 0.105E+03 0.272E+01 0.181E-11 -.718E+02 -.371E+01 0.000E+00 -.331E+02 0.139E-02 -.788E-08 0.128E-02 0.222E+02 0.529E+02 -.213E+00 -.282E+02 -.204E+02 -.894E+01 0.600E+01 -.325E+02 0.918E+01 -.147E-02 -.134E-02 -.163E-02 -.222E+02 0.529E+02 0.213E+00 0.282E+02 -.204E+02 0.894E+01 -.600E+01 -.325E+02 -.918E+01 0.147E-02 -.134E-02 0.163E-02 -.222E+02 -.529E+02 0.213E+00 0.282E+02 0.204E+02 0.894E+01 -.600E+01 0.325E+02 -.918E+01 0.147E-02 0.134E-02 0.163E-02 0.222E+02 -.529E+02 -.213E+00 -.282E+02 0.204E+02 -.894E+01 0.600E+01 0.325E+02 0.918E+01 -.147E-02 0.134E-02 -.163E-02 0.200E+02 -.108E+03 0.143E+03 -.564E+02 0.102E+03 -.160E+03 0.364E+02 0.602E+01 0.164E+02 -.819E-03 -.407E-03 0.193E-02 -.200E+02 -.108E+03 -.143E+03 0.564E+02 0.102E+03 0.160E+03 -.364E+02 0.602E+01 -.164E+02 0.819E-03 -.407E-03 -.193E-02 -.200E+02 0.108E+03 -.143E+03 0.564E+02 -.102E+03 0.160E+03 -.364E+02 -.602E+01 -.164E+02 0.819E-03 0.407E-03 -.193E-02 0.200E+02 0.108E+03 0.143E+03 -.564E+02 -.102E+03 -.160E+03 0.364E+02 -.602E+01 0.164E+02 -.819E-03 0.407E-03 0.193E-02 0.241E+02 0.112E+03 0.913E+02 -.613E+02 -.101E+03 -.913E+02 0.372E+02 -.112E+02 0.267E-01 -.205E-02 -.147E-02 -.352E-02 -.241E+02 0.112E+03 -.913E+02 0.613E+02 -.101E+03 0.913E+02 -.372E+02 -.112E+02 -.267E-01 0.205E-02 -.147E-02 0.352E-02 -.241E+02 -.112E+03 -.913E+02 0.613E+02 0.101E+03 0.913E+02 -.372E+02 0.112E+02 -.267E-01 0.205E-02 0.147E-02 0.352E-02 0.241E+02 -.112E+03 0.913E+02 -.613E+02 0.101E+03 -.913E+02 0.372E+02 0.112E+02 0.267E-01 -.205E-02 0.147E-02 -.352E-02 -.188E+02 0.338E+02 -.290E+02 0.400E+02 -.117E+02 0.418E+02 -.211E+02 -.221E+02 -.128E+02 -.176E-02 0.493E-03 0.184E-02 0.188E+02 0.338E+02 0.290E+02 -.400E+02 -.117E+02 -.418E+02 0.211E+02 -.221E+02 0.128E+02 0.176E-02 0.493E-03 -.184E-02 0.188E+02 -.338E+02 0.290E+02 -.400E+02 0.117E+02 -.418E+02 0.211E+02 0.221E+02 0.128E+02 0.176E-02 -.493E-03 -.184E-02 -.188E+02 -.338E+02 -.290E+02 0.400E+02 0.117E+02 0.418E+02 -.211E+02 0.221E+02 -.128E+02 -.176E-02 -.493E-03 0.184E-02 0.366E+02 -.805E-05 -.480E+02 -.650E+02 -.311E-11 0.252E+02 0.284E+02 0.000E+00 0.227E+02 -.365E-02 0.350E-06 -.160E-02 -.366E+02 0.805E-05 0.480E+02 0.650E+02 0.541E-11 -.252E+02 -.284E+02 0.000E+00 -.227E+02 0.365E-02 -.350E-06 0.160E-02 -.725E+02 -.793E-05 -.359E+02 0.803E+02 -.115E-12 0.374E+02 -.787E+01 -.529E-22 -.141E+01 -.988E-03 -.138E-07 0.927E-04 0.725E+02 0.793E-05 0.359E+02 -.803E+02 -.618E-12 -.374E+02 0.787E+01 0.529E-22 0.141E+01 0.988E-03 0.138E-07 -.927E-04 0.316E+02 0.126E-06 -.919E+02 -.356E+02 0.223E-12 0.994E+02 0.400E+01 -.339E-20 -.745E+01 -.207E-03 -.865E-07 0.387E-03 -.316E+02 -.126E-06 0.919E+02 0.356E+02 -.781E-12 -.994E+02 -.400E+01 0.339E-20 0.745E+01 0.207E-03 0.865E-07 -.387E-03 -.531E+02 0.386E-06 -.393E+02 0.599E+02 -.127E-12 0.423E+02 -.676E+01 0.000E+00 -.296E+01 -.108E-02 -.266E-07 -.459E-03 0.531E+02 -.386E-06 0.393E+02 -.599E+02 0.466E-12 -.423E+02 0.676E+01 0.000E+00 0.296E+01 0.108E-02 0.266E-07 0.459E-03 0.491E+02 0.193E-05 -.877E+02 -.543E+02 -.355E-14 0.943E+02 0.529E+01 -.847E-21 -.657E+01 0.117E-03 0.656E-07 -.731E-03 -.491E+02 -.193E-05 0.877E+02 0.543E+02 0.288E-12 -.943E+02 -.529E+01 0.847E-21 0.657E+01 -.117E-03 -.656E-07 0.731E-03 -.366E+02 0.277E+02 -.477E+02 0.410E+02 -.297E+02 0.528E+02 -.444E+01 0.197E+01 -.509E+01 0.262E-03 -.386E-03 -.309E-03 0.366E+02 0.277E+02 0.477E+02 -.410E+02 -.297E+02 -.528E+02 0.444E+01 0.197E+01 0.509E+01 -.262E-03 -.386E-03 0.309E-03 0.366E+02 -.277E+02 0.477E+02 -.410E+02 0.297E+02 -.528E+02 0.444E+01 -.197E+01 0.509E+01 -.262E-03 0.386E-03 0.309E-03 -.366E+02 -.277E+02 -.477E+02 0.410E+02 0.297E+02 0.528E+02 -.444E+01 -.197E+01 -.509E+01 0.262E-03 0.386E-03 -.309E-03 0.391E+02 0.659E+02 0.207E+02 -.431E+02 -.720E+02 -.227E+02 0.403E+01 0.614E+01 0.199E+01 -.883E-03 -.687E-03 -.402E-03 -.391E+02 0.659E+02 -.207E+02 0.431E+02 -.720E+02 0.227E+02 -.403E+01 0.614E+01 -.199E+01 0.883E-03 -.686E-03 0.402E-03 -.391E+02 -.659E+02 -.207E+02 0.431E+02 0.720E+02 0.227E+02 -.403E+01 -.614E+01 -.199E+01 0.883E-03 0.687E-03 0.402E-03 0.391E+02 -.659E+02 0.207E+02 -.431E+02 0.720E+02 -.227E+02 0.403E+01 -.614E+01 0.199E+01 -.883E-03 0.686E-03 -.402E-03 -.614E+02 -.176E+02 0.481E+02 0.682E+02 0.171E+02 -.520E+02 -.684E+01 0.538E+00 0.392E+01 -.138E-03 -.206E-03 0.540E-04 0.614E+02 -.176E+02 -.481E+02 -.682E+02 0.171E+02 0.520E+02 0.684E+01 0.538E+00 -.392E+01 0.138E-03 -.206E-03 -.541E-04 0.614E+02 0.176E+02 -.481E+02 -.682E+02 -.171E+02 0.520E+02 0.684E+01 -.538E+00 -.392E+01 0.138E-03 0.206E-03 -.540E-04 -.614E+02 0.176E+02 0.481E+02 0.682E+02 -.171E+02 -.520E+02 -.684E+01 -.538E+00 0.392E+01 -.138E-03 0.206E-03 0.541E-04 -.229E+02 -.461E+02 -.241E+02 0.246E+02 0.497E+02 0.309E+02 -.170E+01 -.359E+01 -.678E+01 -.144E-03 0.154E-03 0.291E-03 0.229E+02 -.461E+02 0.241E+02 -.246E+02 0.497E+02 -.309E+02 0.170E+01 -.359E+01 0.678E+01 0.144E-03 0.154E-03 -.291E-03 0.229E+02 0.461E+02 0.241E+02 -.246E+02 -.497E+02 -.309E+02 0.170E+01 0.359E+01 0.678E+01 0.144E-03 -.154E-03 -.291E-03 -.229E+02 0.461E+02 -.241E+02 0.246E+02 -.497E+02 0.309E+02 -.170E+01 0.359E+01 -.678E+01 -.144E-03 -.154E-03 0.291E-03 -.490E+02 0.233E+02 0.644E+02 0.542E+02 -.229E+02 -.711E+02 -.513E+01 -.402E+00 0.661E+01 -.791E-03 -.381E-03 0.276E-03 0.490E+02 0.233E+02 -.644E+02 -.542E+02 -.229E+02 0.711E+02 0.513E+01 -.402E+00 -.661E+01 0.791E-03 -.381E-03 -.276E-03 0.490E+02 -.233E+02 -.644E+02 -.542E+02 0.229E+02 0.711E+02 0.513E+01 0.402E+00 -.661E+01 0.791E-03 0.381E-03 -.276E-03 -.490E+02 -.233E+02 0.644E+02 0.542E+02 0.229E+02 -.711E+02 -.513E+01 0.402E+00 0.661E+01 -.791E-03 0.381E-03 0.276E-03 -.355E+02 0.548E+02 -.238E+02 0.388E+02 -.593E+02 0.296E+02 -.330E+01 0.451E+01 -.588E+01 -.751E-03 -.874E-04 -.661E-03 0.355E+02 0.548E+02 0.238E+02 -.388E+02 -.593E+02 -.296E+02 0.330E+01 0.451E+01 0.588E+01 0.751E-03 -.875E-04 0.661E-03 0.355E+02 -.548E+02 0.238E+02 -.388E+02 0.593E+02 -.296E+02 0.330E+01 -.451E+01 0.588E+01 0.751E-03 0.874E-04 0.661E-03 -.355E+02 -.548E+02 -.238E+02 0.388E+02 0.593E+02 0.296E+02 -.330E+01 -.451E+01 -.588E+01 -.751E-03 0.875E-04 -.661E-03 -.299E+01 0.800E+02 -.293E+01 0.370E+01 -.877E+02 0.231E+01 -.750E+00 0.765E+01 0.611E+00 -.400E-03 0.460E-04 0.379E-03 0.299E+01 0.800E+02 0.293E+01 -.370E+01 -.877E+02 -.231E+01 0.750E+00 0.765E+01 -.611E+00 0.400E-03 0.460E-04 -.379E-03 0.299E+01 -.800E+02 0.293E+01 -.370E+01 0.877E+02 -.231E+01 0.750E+00 -.765E+01 -.611E+00 0.400E-03 -.460E-04 -.379E-03 -.299E+01 -.800E+02 -.293E+01 0.370E+01 0.877E+02 0.231E+01 -.750E+00 -.765E+01 0.611E+00 -.400E-03 -.460E-04 0.379E-03 0.454E+02 -.103E+02 0.208E+02 -.521E+02 0.121E+02 -.245E+02 0.675E+01 -.175E+01 0.376E+01 -.103E-02 0.863E-04 0.180E-03 -.454E+02 -.103E+02 -.208E+02 0.521E+02 0.121E+02 0.245E+02 -.675E+01 -.175E+01 -.376E+01 0.103E-02 0.864E-04 -.180E-03 -.454E+02 0.103E+02 -.208E+02 0.521E+02 -.121E+02 0.245E+02 -.675E+01 0.175E+01 -.376E+01 0.103E-02 -.863E-04 -.180E-03 0.454E+02 0.103E+02 0.208E+02 -.521E+02 -.121E+02 -.245E+02 0.675E+01 0.175E+01 0.376E+01 -.103E-02 -.864E-04 0.180E-03 -.588E+02 -.551E-05 0.162E+02 0.658E+02 -.858E-12 -.186E+02 -.703E+01 0.000E+00 0.245E+01 -.490E-03 0.402E-07 -.133E-03 0.588E+02 0.551E-05 -.162E+02 -.658E+02 0.136E-11 0.186E+02 0.703E+01 0.000E+00 -.245E+01 0.490E-03 -.402E-07 0.133E-03 0.131E+02 -.107E-05 -.788E+02 -.135E+02 -.290E-12 0.870E+02 0.379E+00 0.000E+00 -.811E+01 -.623E-03 0.430E-07 0.922E-04 -.131E+02 0.107E-05 0.788E+02 0.135E+02 0.550E-12 -.870E+02 -.379E+00 0.000E+00 0.811E+01 0.623E-03 -.430E-07 -.922E-04 ----------------------------------------------------------------------------------------------- -.519E-10 -.107E-09 -.420E-09 0.716E-12 -.298E-13 0.426E-13 -.240E-13 -.266E-14 0.178E-14 -.531E-11 0.190E-10 0.568E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38766 0.00000 3.90650 -0.005419 -0.000000 -0.001354 5.49431 0.00000 5.41640 0.005419 -0.000000 0.001354 2.97435 0.00000 8.73158 -0.003436 -0.000000 0.001731 15.90762 0.00000 0.59132 0.003436 -0.000000 -0.001731 22.87101 4.95698 7.81994 -0.001525 -0.001226 0.000863 15.75603 4.95698 1.39779 0.001525 -0.001226 -0.000863 5.88350 3.03621 1.45038 0.001525 0.001226 -0.000863 12.99848 3.03621 7.87253 -0.001525 0.001226 0.000863 9.44099 0.00000 4.66145 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50472 3.99659 4.68774 0.000000 -0.000000 0.000000 14.37725 3.99659 4.63516 0.000000 -0.000000 0.000000 19.56180 4.00075 2.21413 -0.009935 0.020786 -0.002190 19.06524 4.00075 7.00360 0.009935 0.020786 0.002190 9.19270 3.99244 7.05619 0.009935 -0.020786 0.002190 9.68927 3.99244 2.26672 -0.009935 -0.020786 -0.002190 21.20660 5.27771 4.75471 0.023639 0.014785 0.019198 17.42044 5.27771 4.46302 -0.023639 0.014785 -0.019198 7.54791 2.71547 4.51561 -0.023639 -0.014785 -0.019198 11.33407 2.71547 4.80730 0.023639 -0.014785 0.019198 16.95207 2.72724 9.22454 -0.055259 -0.026743 0.027745 21.67497 2.72724 -0.00681 0.055259 -0.026743 -0.027745 11.80244 5.26595 0.04578 0.055259 0.026743 -0.027745 7.07953 5.26595 9.27713 -0.055259 0.026743 0.027745 3.88208 0.00000 2.51576 -0.003904 -0.000000 0.019138 14.99989 0.00000 6.80714 0.003904 -0.000000 -0.019138 2.23945 0.00000 5.67840 -0.005537 -0.000000 0.007614 16.64252 0.00000 3.64450 0.005537 -0.000000 -0.007614 23.24772 6.20315 1.17855 0.005565 -0.000138 0.001238 15.37932 6.20315 8.03919 -0.005565 -0.000138 -0.001238 5.50679 1.79003 8.09177 -0.005565 0.000138 -0.001238 13.37519 1.79003 1.23113 0.005565 0.000138 0.001238 20.34568 3.85480 8.57173 -0.029827 0.010405 -0.006382 18.28135 3.85480 0.64601 0.029827 0.010405 0.006382 8.40882 4.13838 0.69859 0.029827 -0.010405 0.006382 10.47315 4.13838 8.62431 -0.029827 -0.010405 -0.006382 20.80008 4.15161 3.88437 -0.017825 -0.029316 -0.022128 17.82695 4.15161 5.33337 0.017825 -0.029316 0.022128 7.95442 3.84157 5.38595 0.017825 0.029316 0.022128 10.92755 3.84157 3.93695 -0.017825 0.029316 -0.022128 20.62586 5.11411 6.09977 -0.020946 0.005067 0.006114 18.00117 5.11411 3.11797 0.020946 0.005067 -0.006114 8.12864 2.87908 3.17055 0.020946 -0.005067 -0.006114 10.75333 2.87908 6.15235 -0.020946 -0.005067 0.006114 20.76072 6.57455 4.13905 -0.010239 0.023363 0.001173 17.86631 6.57455 5.07868 0.010239 0.023363 -0.001173 7.99378 1.41863 5.13127 0.010239 -0.023363 -0.001173 10.88819 1.41863 4.19164 -0.010239 -0.023363 0.001173 20.29282 1.43820 8.83467 0.001783 0.010373 -0.008441 18.33422 1.43820 0.38307 -0.001783 0.010373 0.008441 8.46169 6.55498 0.43565 -0.001783 -0.010373 0.008441 10.42029 6.55498 8.88725 0.001783 -0.010373 -0.008441 21.14179 2.91458 1.37462 -0.019236 0.011064 0.021357 17.48525 2.91458 7.84311 0.019236 0.011064 -0.021357 7.61272 5.07860 7.89570 0.019236 -0.011064 -0.021357 11.26925 5.07860 1.42720 -0.019236 -0.011064 0.021357 22.69285 5.35448 4.85965 -0.005486 -0.000418 -0.011792 15.93419 5.35448 4.35808 0.005486 -0.000418 0.011792 6.06166 2.63870 4.41066 0.005486 0.000418 0.011792 12.82032 2.63870 4.91224 -0.005486 0.000418 -0.011792 3.40022 2.67575 0.11328 -0.026563 0.002425 0.001928 15.48175 2.67575 9.20962 0.026563 0.002425 -0.001928 25.35428 5.31743 9.15704 0.026563 -0.002425 -0.001928 13.27275 5.31743 0.06070 -0.026563 -0.002425 0.001928 0.72111 0.00000 1.95014 -0.041394 -0.000000 -0.004624 18.16086 0.00000 7.37276 0.041394 -0.000000 0.004624 9.97234 0.00000 6.61737 -0.014210 -0.000000 0.005583 8.90964 0.00000 2.70554 0.014210 -0.000000 -0.005583 3.58570 2.75537 6.07044 -0.000672 -0.020417 -0.007004 15.29628 2.75537 3.25246 0.000672 -0.020417 0.007004 25.16881 5.23781 3.19988 0.000672 0.020417 0.007004 13.45823 5.23781 6.01786 -0.000672 0.020417 -0.007004 20.26439 5.81013 1.50900 0.015601 0.000731 -0.026572 18.36265 5.81013 7.70873 -0.015601 0.000731 0.026572 8.49011 2.18305 7.76132 -0.015601 -0.000731 0.026572 10.39186 2.18305 1.56159 0.015601 -0.000731 -0.026572 19.74735 2.24194 6.14295 -0.018412 0.000302 0.003122 18.87969 2.24194 3.07478 0.018412 0.000302 -0.003122 9.00716 5.75125 3.12737 0.018412 -0.000302 -0.003122 9.87482 5.75125 6.19554 -0.018412 -0.000302 0.003122 3.59844 2.98433 3.15910 0.017472 0.005185 0.019530 15.28354 2.98433 6.16380 -0.017472 0.005185 -0.019530 25.15607 5.00886 6.11121 -0.017472 -0.005185 -0.019530 13.47097 5.00886 3.10652 0.017472 -0.005185 0.019530 12.23116 0.00000 7.92452 -0.012650 -0.000000 -0.046422 6.65082 0.00000 1.39839 0.012650 -0.000000 0.046422 1.68630 0.00000 2.13942 0.003034 -0.000000 0.013725 17.19567 0.00000 7.18349 -0.003034 -0.000000 -0.013725 0.27292 0.00000 2.81250 0.015109 -0.000000 0.004922 18.60905 0.00000 6.51040 -0.015109 -0.000000 -0.004922 10.88127 0.00000 7.03078 0.039744 -0.000000 0.006759 8.00070 0.00000 2.29213 -0.039744 -0.000000 -0.006759 9.36682 0.00000 7.37730 0.008242 -0.000000 0.006956 9.51515 0.00000 1.94560 -0.008242 -0.000000 -0.006956 4.21626 2.45134 6.79332 0.007324 -0.011164 0.014173 14.66571 2.45134 2.52958 -0.007324 -0.011164 -0.014173 24.53824 5.54184 2.47700 -0.007324 0.011164 -0.014173 14.08879 5.54184 6.74074 0.007324 0.011164 0.014173 3.07408 1.94222 5.81949 0.009938 0.011756 0.007235 15.80790 1.94222 3.50341 -0.009938 0.011756 -0.007235 25.68043 6.05097 3.45083 -0.009938 -0.011756 -0.007235 12.94661 6.05097 5.76691 0.009938 -0.011756 0.007235 21.13083 5.74573 1.03956 -0.006128 0.006574 0.017187 17.49621 5.74573 8.17818 0.006128 0.006574 -0.017187 7.62368 2.24745 8.23076 0.006128 -0.006574 -0.017187 11.25830 2.24745 1.09214 -0.006128 -0.006574 0.017187 20.49885 6.25803 2.35850 -0.007141 0.001263 0.013890 18.12818 6.25803 6.85924 0.007141 0.001263 -0.013890 8.25565 1.73516 6.91182 0.007141 -0.001263 -0.013890 10.62632 1.73516 2.41108 -0.007141 -0.001263 0.013890 20.36494 2.28189 5.38869 0.002698 0.000691 -0.009898 18.26209 2.28189 3.82905 -0.002698 0.000691 0.009898 8.38956 5.71129 3.88163 -0.002698 -0.000691 0.009898 10.49241 5.71129 5.44127 0.002698 -0.000691 -0.009898 20.16961 1.69505 6.84240 0.022814 -0.008889 -0.014546 18.45743 1.69505 2.37533 -0.022814 -0.008889 0.014546 8.58490 6.29813 2.42792 -0.022814 0.008889 0.014546 10.29708 6.29813 6.89499 0.022814 0.008889 -0.014546 3.68697 2.00217 3.07466 -0.008671 -0.003073 0.004230 15.19501 2.00217 6.24825 0.008671 -0.003073 -0.004230 25.06754 5.99101 6.19566 0.008671 0.003073 -0.004230 13.55950 5.99101 3.02207 -0.008671 0.003073 0.004230 22.50008 3.19017 2.58198 -0.003429 0.000856 -0.002519 16.12696 3.19017 6.63576 0.003429 0.000856 0.002519 6.25442 4.80302 6.68834 0.003429 -0.000856 0.002519 12.62755 4.80302 2.63456 -0.003429 -0.000856 -0.002519 13.17845 0.00000 7.62527 -0.004213 -0.000000 -0.007319 5.70353 0.00000 1.69764 0.004213 -0.000000 0.007319 12.21218 0.00000 8.90586 -0.008264 -0.000000 0.010675 6.66980 0.00000 0.41704 0.008264 -0.000000 -0.010675 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2038631440 eV energy without entropy= -689.2038631440 energy(sigma->0) = -689.20386314 d Force = 0.5812896E-03[ 0.131E-03, 0.103E-02] d Energy = 0.6324199E-03-0.511E-04 d Force =-0.1908795E+01[-0.191E+01,-0.191E+01] d Ewald =-0.1062241E+01-0.847E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1161048E-03 (-0.3350616E-01) number of electron 559.9999916 magnetization augmentation part 35.1091728 magnetization free energy = -0.676476949861E+03 energy without entropy= -0.676476949861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.6061635E-03 (-0.7593232E-03) number of electron 559.9999916 magnetization augmentation part 35.1107513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0187 1.0187 free energy = -0.676477556025E+03 energy without entropy= -0.676477556025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4651640E-04 (-0.1904313E-04) number of electron 559.9999916 magnetization augmentation part 35.1113540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4896 1.0560 1.9233 free energy = -0.676477509509E+03 energy without entropy= -0.676477509509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3609748E-05 (-0.1137998E-04) number of electron 559.9999916 magnetization augmentation part 35.1112623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4348 2.3207 0.9918 0.9918 free energy = -0.676477505899E+03 energy without entropy= -0.676477505899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.7128401E-06 (-0.1574010E-05) number of electron 559.9999916 magnetization augmentation part 35.1112623 magnetization free energy = -0.676477506612E+03 energy without entropy= -0.676477506612E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2496 2 -35.2496 3 -34.9070 4 -34.9070 5 -34.8085 6 -34.8085 7 -34.8085 8 -34.8085 9 -38.9019 10 -38.9481 11 -38.8318 12 -38.8318 13 -38.8347 14 -38.8347 15 -38.8347 16 -38.8347 17 -95.0111 18 -95.0111 19 -95.0111 20 -95.0111 21 -94.6966 22 -94.6966 23 -94.6966 24 -94.6966 25 -93.7499 26 -93.7499 27 -93.2039 28 -93.2039 29 -93.0765 30 -93.0765 31 -93.0765 32 -93.0765 33 -74.2788 34 -74.2789 35 -74.2788 36 -74.2789 37 -74.5310 38 -74.5311 39 -74.5310 40 -74.5311 41 -74.4846 42 -74.4846 43 -74.4846 44 -74.4846 45 -74.6903 46 -74.6903 47 -74.6903 48 -74.6903 49 -74.4247 50 -74.4247 51 -74.4247 52 -74.4247 53 -74.3677 54 -74.3676 55 -74.3677 56 -74.3676 57 -74.5993 58 -74.5993 59 -74.5993 60 -74.5993 61 -74.0313 62 -74.0313 63 -74.0313 64 -74.0313 65 -75.0183 66 -75.0183 67 -74.6943 68 -74.6943 69 -74.9254 70 -74.9254 71 -74.9254 72 -74.9254 73 -74.7206 74 -74.7206 75 -74.7206 76 -74.7206 77 -75.2389 78 -75.2389 79 -75.2389 80 -75.2389 81 -74.9324 82 -74.9324 83 -74.9324 84 -74.9324 85 -74.9006 86 -74.9006 87 -38.5167 88 -38.5167 89 -38.9295 90 -38.9295 91 -37.8460 92 -37.8460 93 -38.7758 94 -38.7758 95 -38.0581 96 -38.0582 97 -38.0581 98 -38.0582 99 -38.3862 100 -38.3863 101 -38.3862 102 -38.3863 103 -38.1413 104 -38.1414 105 -38.1413 106 -38.1414 107 -38.3230 108 -38.3231 109 -38.3230 110 -38.3231 111 -38.9319 112 -38.9319 113 -38.9319 114 -38.9319 115 -38.7341 116 -38.7341 117 -38.7341 118 -38.7341 119 -38.4288 120 -38.4288 121 -38.4288 122 -38.4288 123 -38.2357 124 -38.2357 125 -38.2357 126 -38.2357 127 -38.4051 128 -38.4051 129 -38.5384 130 -38.5384 E-fermi : -0.0348 XC(G=0): -8.6715 alpha+bet : -7.9221 Fermi energy: -0.0348373437 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9744 2.00000 2 -27.9744 2.00000 3 -27.6496 2.00000 4 -27.6495 2.00000 5 -27.5462 2.00000 6 -27.5461 2.00000 7 -27.5398 2.00000 8 -27.5397 2.00000 9 -23.4651 2.00000 10 -23.4557 2.00000 11 -23.3979 2.00000 12 -23.3947 2.00000 13 -23.1332 2.00000 14 -23.1276 2.00000 15 -23.0734 2.00000 16 -23.0685 2.00000 17 -19.9937 2.00000 18 -19.9591 2.00000 19 -19.9349 2.00000 20 -19.8956 2.00000 21 -19.7753 2.00000 22 -19.7509 2.00000 23 -19.7251 2.00000 24 -19.7240 2.00000 25 -19.6830 2.00000 26 -19.6569 2.00000 27 -19.6258 2.00000 28 -19.6241 2.00000 29 -19.5533 2.00000 30 -19.5467 2.00000 31 -19.5402 2.00000 32 -19.5346 2.00000 33 -19.5335 2.00000 34 -19.5166 2.00000 35 -19.4852 2.00000 36 -19.4764 2.00000 37 -19.3037 2.00000 38 -19.2695 2.00000 39 -19.2236 2.00000 40 -19.2232 2.00000 41 -19.2194 2.00000 42 -19.2110 2.00000 43 -19.1834 2.00000 44 -19.1804 2.00000 45 -19.1763 2.00000 46 -19.1694 2.00000 47 -19.1173 2.00000 48 -19.1032 2.00000 49 -19.0935 2.00000 50 -19.0514 2.00000 51 -18.9735 2.00000 52 -18.9384 2.00000 53 -18.9333 2.00000 54 -18.9284 2.00000 55 -18.8868 2.00000 56 -18.8725 2.00000 57 -18.8712 2.00000 58 -18.8684 2.00000 59 -18.8348 2.00000 60 -18.8147 2.00000 61 -18.7783 2.00000 62 -18.7548 2.00000 63 -13.4259 2.00000 64 -13.4244 2.00000 65 -12.8551 2.00000 66 -12.8492 2.00000 67 -12.7959 2.00000 68 -12.7927 2.00000 69 -12.7140 2.00000 70 -12.7115 2.00000 71 -11.4876 2.00000 72 -11.4875 2.00000 73 -11.4811 2.00000 74 -11.4788 2.00000 75 -11.4486 2.00000 76 -11.4486 2.00000 77 -11.1866 2.00000 78 -11.1821 2.00000 79 -11.1617 2.00000 80 -11.1569 2.00000 81 -11.1536 2.00000 82 -11.1516 2.00000 83 -11.1283 2.00000 84 -11.1222 2.00000 85 -11.0969 2.00000 86 -11.0925 2.00000 87 -11.0659 2.00000 88 -11.0621 2.00000 89 -11.0438 2.00000 90 -11.0390 2.00000 91 -11.0369 2.00000 92 -11.0365 2.00000 93 -11.0268 2.00000 94 -11.0250 2.00000 95 -9.4760 2.00000 96 -9.3014 2.00000 97 -9.2740 2.00000 98 -9.0981 2.00000 99 -9.0731 2.00000 100 -8.8301 2.00000 101 -8.8239 2.00000 102 -8.6735 2.00000 103 -8.0657 2.00000 104 -7.9023 2.00000 105 -7.8608 2.00000 106 -7.7118 2.00000 107 -7.7106 2.00000 108 -7.6760 2.00000 109 -7.6227 2.00000 110 -7.5885 2.00000 111 -7.5803 2.00000 112 -7.5156 2.00000 113 -7.4753 2.00000 114 -7.4452 2.00000 115 -7.4316 2.00000 116 -7.4275 2.00000 117 -7.3951 2.00000 118 -7.3340 2.00000 119 -7.3170 2.00000 120 -7.2881 2.00000 121 -7.2646 2.00000 122 -7.1894 2.00000 123 -7.1787 2.00000 124 -7.0623 2.00000 125 -7.0215 2.00000 126 -6.9751 2.00000 127 -6.9696 2.00000 128 -6.8581 2.00000 129 -6.7882 2.00000 130 -6.7479 2.00000 131 -6.6484 2.00000 132 -6.6478 2.00000 133 -6.6368 2.00000 134 -6.5966 2.00000 135 -6.5676 2.00000 136 -6.5191 2.00000 137 -6.3803 2.00000 138 -6.3697 2.00000 139 -6.3507 2.00000 140 -6.2410 2.00000 141 -6.2159 2.00000 142 -6.2110 2.00000 143 -6.0941 2.00000 144 -6.0837 2.00000 145 -5.9444 2.00000 146 -5.9439 2.00000 147 -5.7536 2.00000 148 -5.7111 2.00000 149 -5.3416 2.00000 150 -5.3020 2.00000 151 -5.1688 2.00000 152 -5.1454 2.00000 153 -4.9334 2.00000 154 -4.8576 2.00000 155 -4.8540 2.00000 156 -4.8431 2.00000 157 -4.7731 2.00000 158 -4.6711 2.00000 159 -4.6026 2.00000 160 -4.5827 2.00000 161 -4.5702 2.00000 162 -4.5006 2.00000 163 -4.4460 2.00000 164 -4.4127 2.00000 165 -4.3414 2.00000 166 -4.3002 2.00000 167 -4.1458 2.00000 168 -4.1342 2.00000 169 -3.8213 2.00000 170 -3.7579 2.00000 171 -3.7416 2.00000 172 -3.6958 2.00000 173 -3.6471 2.00000 174 -3.6045 2.00000 175 -3.5428 2.00000 176 -3.5044 2.00000 177 -3.4877 2.00000 178 -3.4580 2.00000 179 -3.4197 2.00000 180 -3.3638 2.00000 181 -3.2814 2.00000 182 -3.2614 2.00000 183 -3.2563 2.00000 184 -3.2435 2.00000 185 -3.2125 2.00000 186 -3.1891 2.00000 187 -3.1789 2.00000 188 -3.1417 2.00000 189 -3.1375 2.00000 190 -3.1057 2.00000 191 -3.0643 2.00000 192 -2.9980 2.00000 193 -2.9815 2.00000 194 -2.9740 2.00000 195 -2.9152 2.00000 196 -2.8649 2.00000 197 -2.8416 2.00000 198 -2.8351 2.00000 199 -2.8280 2.00000 200 -2.7607 2.00000 201 -2.7530 2.00000 202 -2.6894 2.00000 203 -2.5892 2.00000 204 -2.5795 2.00000 205 -2.5635 2.00000 206 -2.5375 2.00000 207 -2.5306 2.00000 208 -2.5060 2.00000 209 -2.4123 2.00000 210 -2.3913 2.00000 211 -2.3278 2.00000 212 -2.2848 2.00000 213 -2.2749 2.00000 214 -2.2466 2.00000 215 -2.2227 2.00000 216 -2.2155 2.00000 217 -2.1542 2.00000 218 -2.1300 2.00000 219 -2.0803 2.00000 220 -2.0015 2.00000 221 -1.9775 2.00000 222 -1.9525 2.00000 223 -1.9164 2.00000 224 -1.7671 2.00000 225 -1.7670 2.00000 226 -1.7658 2.00000 227 -1.7346 2.00000 228 -1.6931 2.00000 229 -1.5831 2.00000 230 -1.5717 2.00000 231 -1.5439 2.00000 232 -1.5380 2.00000 233 -1.4996 2.00000 234 -1.4897 2.00000 235 -1.4084 2.00000 236 -1.3835 2.00000 237 -1.3238 2.00000 238 -1.2821 2.00000 239 -1.2629 2.00000 240 -1.2190 2.00000 241 -1.2096 2.00000 242 -1.1877 2.00000 243 -1.1819 2.00000 244 -1.1796 2.00000 245 -1.1403 2.00000 246 -1.0918 2.00000 247 -1.0846 2.00000 248 -1.0575 2.00000 249 -1.0484 2.00000 250 -1.0456 2.00000 251 -1.0365 2.00000 252 -0.9653 2.00000 253 -0.9644 2.00000 254 -0.9634 2.00000 255 -0.9479 2.00000 256 -0.9170 2.00000 257 -0.9042 2.00000 258 -0.8821 2.00000 259 -0.8770 2.00000 260 -0.8685 2.00000 261 -0.8495 2.00000 262 -0.8477 2.00000 263 -0.8371 2.00000 264 -0.8265 2.00000 265 -0.8078 2.00000 266 -0.7990 2.00000 267 -0.7417 2.00000 268 -0.7355 2.00000 269 -0.7130 2.00000 270 -0.7070 2.00000 271 -0.6629 2.00000 272 -0.6455 2.00000 273 -0.6455 2.00000 274 -0.6355 2.00000 275 -0.5704 2.00000 276 -0.5531 2.00000 277 -0.5497 2.00000 278 -0.5445 2.00000 279 -0.3593 2.00000 280 -0.3460 2.00000 281 4.6610 0.00000 282 5.7880 0.00000 283 6.0149 0.00000 284 6.2995 0.00000 285 6.4120 0.00000 286 6.6019 0.00000 287 6.6398 0.00000 288 6.7187 0.00000 289 6.8707 0.00000 290 6.9314 0.00000 291 7.0716 0.00000 292 7.1340 0.00000 293 7.1489 0.00000 294 7.2182 0.00000 295 7.3165 0.00000 296 7.3276 0.00000 297 7.3748 0.00000 298 7.4430 0.00000 299 7.6008 0.00000 300 7.6619 0.00000 301 7.6778 0.00000 302 7.6990 0.00000 303 7.7740 0.00000 304 7.7758 0.00000 305 7.7827 0.00000 306 7.8101 0.00000 307 7.8394 0.00000 308 7.9178 0.00000 309 7.9403 0.00000 310 8.0068 0.00000 311 8.0143 0.00000 312 8.0401 0.00000 313 8.0624 0.00000 314 8.1030 0.00000 315 8.1514 0.00000 316 8.1619 0.00000 317 8.1645 0.00000 318 8.1806 0.00000 319 8.2118 0.00000 320 8.2791 0.00000 321 8.2825 0.00000 322 8.2835 0.00000 323 8.3343 0.00000 324 8.4309 0.00000 325 8.4335 0.00000 326 8.4369 0.00000 327 8.4894 0.00000 328 8.5030 0.00000 329 8.5316 0.00000 330 8.6199 0.00000 331 8.6690 0.00000 332 8.6792 0.00000 333 8.6911 0.00000 334 8.6976 0.00000 335 8.7311 0.00000 336 8.7734 0.00000 337 8.7976 0.00000 338 8.8077 0.00000 339 8.9293 0.00000 340 8.9324 0.00000 341 8.9332 0.00000 342 8.9661 0.00000 343 9.0066 0.00000 344 9.0178 0.00000 345 9.0362 0.00000 346 9.0498 0.00000 347 9.1277 0.00000 348 9.1670 0.00000 349 9.1844 0.00000 350 9.2132 0.00000 351 9.2429 0.00000 352 9.2563 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9744 2.00000 2 -27.9744 2.00000 3 -27.6495 2.00000 4 -27.6495 2.00000 5 -27.5462 2.00000 6 -27.5462 2.00000 7 -27.5398 2.00000 8 -27.5398 2.00000 9 -23.4643 2.00000 10 -23.4565 2.00000 11 -23.3987 2.00000 12 -23.3939 2.00000 13 -23.1337 2.00000 14 -23.1271 2.00000 15 -23.0728 2.00000 16 -23.0691 2.00000 17 -19.9935 2.00000 18 -19.9594 2.00000 19 -19.9344 2.00000 20 -19.8966 2.00000 21 -19.7726 2.00000 22 -19.7500 2.00000 23 -19.7275 2.00000 24 -19.7246 2.00000 25 -19.6832 2.00000 26 -19.6557 2.00000 27 -19.6271 2.00000 28 -19.6259 2.00000 29 -19.5535 2.00000 30 -19.5459 2.00000 31 -19.5384 2.00000 32 -19.5384 2.00000 33 -19.5294 2.00000 34 -19.5183 2.00000 35 -19.4805 2.00000 36 -19.4800 2.00000 37 -19.3009 2.00000 38 -19.2721 2.00000 39 -19.2274 2.00000 40 -19.2230 2.00000 41 -19.2177 2.00000 42 -19.2132 2.00000 43 -19.1843 2.00000 44 -19.1799 2.00000 45 -19.1737 2.00000 46 -19.1702 2.00000 47 -19.1117 2.00000 48 -19.1098 2.00000 49 -19.0846 2.00000 50 -19.0574 2.00000 51 -18.9730 2.00000 52 -18.9383 2.00000 53 -18.9342 2.00000 54 -18.9287 2.00000 55 -18.8873 2.00000 56 -18.8716 2.00000 57 -18.8705 2.00000 58 -18.8687 2.00000 59 -18.8346 2.00000 60 -18.8147 2.00000 61 -18.7785 2.00000 62 -18.7550 2.00000 63 -13.4252 2.00000 64 -13.4251 2.00000 65 -12.8526 2.00000 66 -12.8519 2.00000 67 -12.7946 2.00000 68 -12.7941 2.00000 69 -12.7128 2.00000 70 -12.7123 2.00000 71 -11.4878 2.00000 72 -11.4875 2.00000 73 -11.4803 2.00000 74 -11.4795 2.00000 75 -11.4487 2.00000 76 -11.4485 2.00000 77 -11.1847 2.00000 78 -11.1845 2.00000 79 -11.1614 2.00000 80 -11.1612 2.00000 81 -11.1504 2.00000 82 -11.1501 2.00000 83 -11.1261 2.00000 84 -11.1259 2.00000 85 -11.0943 2.00000 86 -11.0942 2.00000 87 -11.0640 2.00000 88 -11.0639 2.00000 89 -11.0419 2.00000 90 -11.0415 2.00000 91 -11.0368 2.00000 92 -11.0366 2.00000 93 -11.0258 2.00000 94 -11.0258 2.00000 95 -9.4664 2.00000 96 -9.3259 2.00000 97 -9.2592 2.00000 98 -9.1313 2.00000 99 -9.0144 2.00000 100 -8.8833 2.00000 101 -8.7935 2.00000 102 -8.6779 2.00000 103 -8.0529 2.00000 104 -7.9289 2.00000 105 -7.8623 2.00000 106 -7.7097 2.00000 107 -7.6938 2.00000 108 -7.6722 2.00000 109 -7.6172 2.00000 110 -7.6139 2.00000 111 -7.5521 2.00000 112 -7.5375 2.00000 113 -7.4674 2.00000 114 -7.4321 2.00000 115 -7.4249 2.00000 116 -7.4157 2.00000 117 -7.3772 2.00000 118 -7.3698 2.00000 119 -7.3064 2.00000 120 -7.2978 2.00000 121 -7.2493 2.00000 122 -7.2044 2.00000 123 -7.1529 2.00000 124 -7.0821 2.00000 125 -7.0120 2.00000 126 -7.0020 2.00000 127 -6.9726 2.00000 128 -6.9345 2.00000 129 -6.7374 2.00000 130 -6.7177 2.00000 131 -6.6874 2.00000 132 -6.6461 2.00000 133 -6.6087 2.00000 134 -6.5783 2.00000 135 -6.5535 2.00000 136 -6.5183 2.00000 137 -6.4247 2.00000 138 -6.3609 2.00000 139 -6.3439 2.00000 140 -6.2360 2.00000 141 -6.2263 2.00000 142 -6.2109 2.00000 143 -6.0886 2.00000 144 -6.0863 2.00000 145 -5.9518 2.00000 146 -5.9345 2.00000 147 -5.7441 2.00000 148 -5.7208 2.00000 149 -5.3300 2.00000 150 -5.3088 2.00000 151 -5.1919 2.00000 152 -5.1411 2.00000 153 -4.9045 2.00000 154 -4.8883 2.00000 155 -4.8492 2.00000 156 -4.7905 2.00000 157 -4.7620 2.00000 158 -4.7203 2.00000 159 -4.5945 2.00000 160 -4.5800 2.00000 161 -4.5424 2.00000 162 -4.5254 2.00000 163 -4.4348 2.00000 164 -4.4249 2.00000 165 -4.3292 2.00000 166 -4.3290 2.00000 167 -4.1549 2.00000 168 -4.1292 2.00000 169 -3.8313 2.00000 170 -3.7726 2.00000 171 -3.7193 2.00000 172 -3.6933 2.00000 173 -3.6379 2.00000 174 -3.6073 2.00000 175 -3.5660 2.00000 176 -3.5310 2.00000 177 -3.4703 2.00000 178 -3.4573 2.00000 179 -3.4140 2.00000 180 -3.3867 2.00000 181 -3.2703 2.00000 182 -3.2611 2.00000 183 -3.2348 2.00000 184 -3.2348 2.00000 185 -3.1907 2.00000 186 -3.1810 2.00000 187 -3.1740 2.00000 188 -3.1699 2.00000 189 -3.1333 2.00000 190 -3.1067 2.00000 191 -3.0681 2.00000 192 -2.9880 2.00000 193 -2.9821 2.00000 194 -2.9533 2.00000 195 -2.9271 2.00000 196 -2.8999 2.00000 197 -2.8771 2.00000 198 -2.8363 2.00000 199 -2.8062 2.00000 200 -2.7454 2.00000 201 -2.7139 2.00000 202 -2.7041 2.00000 203 -2.5853 2.00000 204 -2.5702 2.00000 205 -2.5562 2.00000 206 -2.5453 2.00000 207 -2.5264 2.00000 208 -2.5109 2.00000 209 -2.4234 2.00000 210 -2.3874 2.00000 211 -2.3115 2.00000 212 -2.3102 2.00000 213 -2.2542 2.00000 214 -2.2477 2.00000 215 -2.2151 2.00000 216 -2.2040 2.00000 217 -2.1631 2.00000 218 -2.1308 2.00000 219 -2.1203 2.00000 220 -1.9917 2.00000 221 -1.9849 2.00000 222 -1.9451 2.00000 223 -1.9051 2.00000 224 -1.7765 2.00000 225 -1.7749 2.00000 226 -1.7641 2.00000 227 -1.7215 2.00000 228 -1.7120 2.00000 229 -1.5776 2.00000 230 -1.5755 2.00000 231 -1.5328 2.00000 232 -1.5278 2.00000 233 -1.5118 2.00000 234 -1.4579 2.00000 235 -1.4056 2.00000 236 -1.3997 2.00000 237 -1.3284 2.00000 238 -1.2800 2.00000 239 -1.2763 2.00000 240 -1.2123 2.00000 241 -1.2115 2.00000 242 -1.1894 2.00000 243 -1.1776 2.00000 244 -1.1618 2.00000 245 -1.1326 2.00000 246 -1.1103 2.00000 247 -1.1022 2.00000 248 -1.0802 2.00000 249 -1.0422 2.00000 250 -1.0179 2.00000 251 -1.0122 2.00000 252 -1.0030 2.00000 253 -0.9839 2.00000 254 -0.9634 2.00000 255 -0.9307 2.00000 256 -0.9276 2.00000 257 -0.9150 2.00000 258 -0.8957 2.00000 259 -0.8811 2.00000 260 -0.8599 2.00000 261 -0.8541 2.00000 262 -0.8276 2.00000 263 -0.8172 2.00000 264 -0.7929 2.00000 265 -0.7908 2.00000 266 -0.7757 2.00000 267 -0.7712 2.00000 268 -0.7518 2.00000 269 -0.7203 2.00000 270 -0.7185 2.00000 271 -0.6845 2.00000 272 -0.6528 2.00000 273 -0.6515 2.00000 274 -0.6255 2.00000 275 -0.5759 2.00000 276 -0.5638 2.00000 277 -0.5590 2.00000 278 -0.4953 2.00000 279 -0.3674 2.00000 280 -0.3572 2.00000 281 5.0156 0.00000 282 5.1805 0.00000 283 6.1072 0.00000 284 6.2010 0.00000 285 6.4327 0.00000 286 6.6188 0.00000 287 6.6502 0.00000 288 6.7730 0.00000 289 6.9199 0.00000 290 7.0256 0.00000 291 7.1173 0.00000 292 7.2058 0.00000 293 7.2799 0.00000 294 7.3059 0.00000 295 7.3199 0.00000 296 7.3671 0.00000 297 7.3914 0.00000 298 7.5107 0.00000 299 7.5651 0.00000 300 7.5687 0.00000 301 7.6393 0.00000 302 7.6441 0.00000 303 7.7215 0.00000 304 7.7632 0.00000 305 7.7907 0.00000 306 7.7964 0.00000 307 7.8864 0.00000 308 7.9166 0.00000 309 7.9203 0.00000 310 7.9574 0.00000 311 7.9653 0.00000 312 8.0079 0.00000 313 8.0532 0.00000 314 8.0585 0.00000 315 8.0849 0.00000 316 8.1079 0.00000 317 8.1544 0.00000 318 8.2034 0.00000 319 8.2256 0.00000 320 8.2544 0.00000 321 8.3182 0.00000 322 8.3353 0.00000 323 8.3642 0.00000 324 8.4077 0.00000 325 8.4434 0.00000 326 8.4679 0.00000 327 8.4972 0.00000 328 8.5041 0.00000 329 8.5421 0.00000 330 8.5450 0.00000 331 8.5716 0.00000 332 8.6501 0.00000 333 8.6587 0.00000 334 8.7097 0.00000 335 8.7344 0.00000 336 8.7980 0.00000 337 8.8012 0.00000 338 8.8513 0.00000 339 8.8644 0.00000 340 8.9403 0.00000 341 8.9515 0.00000 342 8.9889 0.00000 343 8.9954 0.00000 344 9.0275 0.00000 345 9.0298 0.00000 346 9.0444 0.00000 347 9.1438 0.00000 348 9.1814 0.00000 349 9.1993 0.00000 350 9.2145 0.00000 351 9.2359 0.00000 352 9.2564 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9744 2.00000 2 -27.9744 2.00000 3 -27.6496 2.00000 4 -27.6495 2.00000 5 -27.5462 2.00000 6 -27.5461 2.00000 7 -27.5398 2.00000 8 -27.5397 2.00000 9 -23.4635 2.00000 10 -23.4573 2.00000 11 -23.3996 2.00000 12 -23.3930 2.00000 13 -23.1343 2.00000 14 -23.1265 2.00000 15 -23.0723 2.00000 16 -23.0697 2.00000 17 -19.9941 2.00000 18 -19.9587 2.00000 19 -19.9346 2.00000 20 -19.8962 2.00000 21 -19.7699 2.00000 22 -19.7504 2.00000 23 -19.7287 2.00000 24 -19.7265 2.00000 25 -19.6836 2.00000 26 -19.6542 2.00000 27 -19.6289 2.00000 28 -19.6268 2.00000 29 -19.5533 2.00000 30 -19.5457 2.00000 31 -19.5429 2.00000 32 -19.5308 2.00000 33 -19.5289 2.00000 34 -19.5214 2.00000 35 -19.4802 2.00000 36 -19.4801 2.00000 37 -19.2971 2.00000 38 -19.2744 2.00000 39 -19.2329 2.00000 40 -19.2256 2.00000 41 -19.2145 2.00000 42 -19.2134 2.00000 43 -19.1856 2.00000 44 -19.1763 2.00000 45 -19.1738 2.00000 46 -19.1713 2.00000 47 -19.1148 2.00000 48 -19.1015 2.00000 49 -19.0799 2.00000 50 -19.0650 2.00000 51 -18.9736 2.00000 52 -18.9376 2.00000 53 -18.9342 2.00000 54 -18.9294 2.00000 55 -18.8879 2.00000 56 -18.8709 2.00000 57 -18.8696 2.00000 58 -18.8693 2.00000 59 -18.8345 2.00000 60 -18.8148 2.00000 61 -18.7787 2.00000 62 -18.7550 2.00000 63 -13.4259 2.00000 64 -13.4244 2.00000 65 -12.8549 2.00000 66 -12.8497 2.00000 67 -12.7953 2.00000 68 -12.7930 2.00000 69 -12.7143 2.00000 70 -12.7109 2.00000 71 -11.4882 2.00000 72 -11.4873 2.00000 73 -11.4802 2.00000 74 -11.4796 2.00000 75 -11.4487 2.00000 76 -11.4484 2.00000 77 -11.1864 2.00000 78 -11.1823 2.00000 79 -11.1614 2.00000 80 -11.1578 2.00000 81 -11.1544 2.00000 82 -11.1511 2.00000 83 -11.1290 2.00000 84 -11.1216 2.00000 85 -11.0964 2.00000 86 -11.0936 2.00000 87 -11.0661 2.00000 88 -11.0618 2.00000 89 -11.0442 2.00000 90 -11.0384 2.00000 91 -11.0372 2.00000 92 -11.0364 2.00000 93 -11.0268 2.00000 94 -11.0250 2.00000 95 -9.4764 2.00000 96 -9.2946 2.00000 97 -9.2639 2.00000 98 -9.1151 2.00000 99 -9.0453 2.00000 100 -8.8683 2.00000 101 -8.8592 2.00000 102 -8.6224 2.00000 103 -8.0575 2.00000 104 -7.9172 2.00000 105 -7.8681 2.00000 106 -7.7247 2.00000 107 -7.7044 2.00000 108 -7.6697 2.00000 109 -7.6200 2.00000 110 -7.6029 2.00000 111 -7.5925 2.00000 112 -7.4793 2.00000 113 -7.4519 2.00000 114 -7.4407 2.00000 115 -7.4395 2.00000 116 -7.4106 2.00000 117 -7.3838 2.00000 118 -7.3437 2.00000 119 -7.2977 2.00000 120 -7.2865 2.00000 121 -7.2482 2.00000 122 -7.2387 2.00000 123 -7.1932 2.00000 124 -7.0849 2.00000 125 -7.0138 2.00000 126 -6.9733 2.00000 127 -6.9701 2.00000 128 -6.8901 2.00000 129 -6.8136 2.00000 130 -6.7559 2.00000 131 -6.6415 2.00000 132 -6.6308 2.00000 133 -6.6055 2.00000 134 -6.5681 2.00000 135 -6.5388 2.00000 136 -6.5306 2.00000 137 -6.4273 2.00000 138 -6.3627 2.00000 139 -6.3593 2.00000 140 -6.2318 2.00000 141 -6.2238 2.00000 142 -6.2036 2.00000 143 -6.0985 2.00000 144 -6.0799 2.00000 145 -5.9619 2.00000 146 -5.9218 2.00000 147 -5.7349 2.00000 148 -5.7309 2.00000 149 -5.3562 2.00000 150 -5.2610 2.00000 151 -5.2163 2.00000 152 -5.1372 2.00000 153 -4.9292 2.00000 154 -4.8937 2.00000 155 -4.8053 2.00000 156 -4.7900 2.00000 157 -4.7765 2.00000 158 -4.6772 2.00000 159 -4.6488 2.00000 160 -4.5692 2.00000 161 -4.5254 2.00000 162 -4.5142 2.00000 163 -4.5051 2.00000 164 -4.3669 2.00000 165 -4.3454 2.00000 166 -4.3361 2.00000 167 -4.1603 2.00000 168 -4.1240 2.00000 169 -3.8463 2.00000 170 -3.7471 2.00000 171 -3.7422 2.00000 172 -3.6876 2.00000 173 -3.6364 2.00000 174 -3.6303 2.00000 175 -3.5313 2.00000 176 -3.5115 2.00000 177 -3.5032 2.00000 178 -3.4259 2.00000 179 -3.4124 2.00000 180 -3.4108 2.00000 181 -3.2973 2.00000 182 -3.2730 2.00000 183 -3.2353 2.00000 184 -3.2289 2.00000 185 -3.2020 2.00000 186 -3.1785 2.00000 187 -3.1634 2.00000 188 -3.1566 2.00000 189 -3.1089 2.00000 190 -3.1034 2.00000 191 -3.0748 2.00000 192 -3.0126 2.00000 193 -2.9967 2.00000 194 -2.9412 2.00000 195 -2.9152 2.00000 196 -2.8884 2.00000 197 -2.8710 2.00000 198 -2.8239 2.00000 199 -2.7914 2.00000 200 -2.7424 2.00000 201 -2.7327 2.00000 202 -2.6837 2.00000 203 -2.5856 2.00000 204 -2.5813 2.00000 205 -2.5620 2.00000 206 -2.5505 2.00000 207 -2.5377 2.00000 208 -2.4936 2.00000 209 -2.4346 2.00000 210 -2.3858 2.00000 211 -2.3329 2.00000 212 -2.2782 2.00000 213 -2.2614 2.00000 214 -2.2512 2.00000 215 -2.2054 2.00000 216 -2.2036 2.00000 217 -2.1931 2.00000 218 -2.1148 2.00000 219 -2.0706 2.00000 220 -2.0157 2.00000 221 -1.9739 2.00000 222 -1.9543 2.00000 223 -1.9199 2.00000 224 -1.7889 2.00000 225 -1.7634 2.00000 226 -1.7628 2.00000 227 -1.7613 2.00000 228 -1.6968 2.00000 229 -1.5840 2.00000 230 -1.5605 2.00000 231 -1.5353 2.00000 232 -1.5189 2.00000 233 -1.5150 2.00000 234 -1.4527 2.00000 235 -1.4046 2.00000 236 -1.3943 2.00000 237 -1.3374 2.00000 238 -1.2763 2.00000 239 -1.2716 2.00000 240 -1.2465 2.00000 241 -1.2230 2.00000 242 -1.1899 2.00000 243 -1.1707 2.00000 244 -1.1685 2.00000 245 -1.1254 2.00000 246 -1.1117 2.00000 247 -1.0702 2.00000 248 -1.0642 2.00000 249 -1.0621 2.00000 250 -1.0382 2.00000 251 -1.0088 2.00000 252 -0.9980 2.00000 253 -0.9680 2.00000 254 -0.9519 2.00000 255 -0.9492 2.00000 256 -0.9125 2.00000 257 -0.9060 2.00000 258 -0.8849 2.00000 259 -0.8828 2.00000 260 -0.8818 2.00000 261 -0.8689 2.00000 262 -0.8450 2.00000 263 -0.8313 2.00000 264 -0.8013 2.00000 265 -0.7822 2.00000 266 -0.7785 2.00000 267 -0.7673 2.00000 268 -0.7245 2.00000 269 -0.7142 2.00000 270 -0.6987 2.00000 271 -0.6834 2.00000 272 -0.6737 2.00000 273 -0.6544 2.00000 274 -0.6253 2.00000 275 -0.5877 2.00000 276 -0.5634 2.00000 277 -0.5602 2.00000 278 -0.4972 2.00000 279 -0.3637 2.00000 280 -0.3505 2.00000 281 5.1993 0.00000 282 5.4062 0.00000 283 5.4443 0.00000 284 5.9882 0.00000 285 6.5588 0.00000 286 6.6562 0.00000 287 6.8684 0.00000 288 6.9379 0.00000 289 6.9754 0.00000 290 7.0904 0.00000 291 7.1244 0.00000 292 7.1512 0.00000 293 7.2860 0.00000 294 7.3623 0.00000 295 7.3772 0.00000 296 7.3821 0.00000 297 7.3993 0.00000 298 7.4466 0.00000 299 7.4514 0.00000 300 7.5473 0.00000 301 7.5908 0.00000 302 7.7372 0.00000 303 7.7497 0.00000 304 7.7719 0.00000 305 7.8064 0.00000 306 7.8441 0.00000 307 7.8606 0.00000 308 7.9064 0.00000 309 7.9080 0.00000 310 7.9544 0.00000 311 7.9909 0.00000 312 8.0007 0.00000 313 8.0316 0.00000 314 8.0573 0.00000 315 8.0825 0.00000 316 8.0889 0.00000 317 8.1389 0.00000 318 8.1540 0.00000 319 8.1840 0.00000 320 8.2531 0.00000 321 8.2532 0.00000 322 8.2744 0.00000 323 8.4034 0.00000 324 8.4060 0.00000 325 8.4392 0.00000 326 8.4690 0.00000 327 8.5020 0.00000 328 8.5153 0.00000 329 8.5659 0.00000 330 8.5830 0.00000 331 8.6435 0.00000 332 8.6992 0.00000 333 8.7039 0.00000 334 8.7363 0.00000 335 8.7490 0.00000 336 8.7782 0.00000 337 8.7970 0.00000 338 8.8042 0.00000 339 8.8277 0.00000 340 8.8523 0.00000 341 8.9105 0.00000 342 8.9172 0.00000 343 8.9337 0.00000 344 9.0345 0.00000 345 9.0625 0.00000 346 9.0648 0.00000 347 9.0741 0.00000 348 9.1041 0.00000 349 9.1471 0.00000 350 9.2010 0.00000 351 9.2447 0.00000 352 9.2460 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9744 2.00000 2 -27.9744 2.00000 3 -27.6496 2.00000 4 -27.6495 2.00000 5 -27.5462 2.00000 6 -27.5461 2.00000 7 -27.5398 2.00000 8 -27.5397 2.00000 9 -23.4648 2.00000 10 -23.4554 2.00000 11 -23.3977 2.00000 12 -23.3946 2.00000 13 -23.1335 2.00000 14 -23.1279 2.00000 15 -23.0735 2.00000 16 -23.0686 2.00000 17 -20.0021 2.00000 18 -19.9698 2.00000 19 -19.9274 2.00000 20 -19.8848 2.00000 21 -19.7680 2.00000 22 -19.7604 2.00000 23 -19.7218 2.00000 24 -19.7216 2.00000 25 -19.6766 2.00000 26 -19.6620 2.00000 27 -19.6257 2.00000 28 -19.6229 2.00000 29 -19.5655 2.00000 30 -19.5581 2.00000 31 -19.5380 2.00000 32 -19.5377 2.00000 33 -19.5283 2.00000 34 -19.4969 2.00000 35 -19.4842 2.00000 36 -19.4778 2.00000 37 -19.2991 2.00000 38 -19.2684 2.00000 39 -19.2233 2.00000 40 -19.2232 2.00000 41 -19.2179 2.00000 42 -19.2125 2.00000 43 -19.1854 2.00000 44 -19.1824 2.00000 45 -19.1682 2.00000 46 -19.1658 2.00000 47 -19.1128 2.00000 48 -19.1047 2.00000 49 -19.1005 2.00000 50 -19.0561 2.00000 51 -18.9722 2.00000 52 -18.9411 2.00000 53 -18.9345 2.00000 54 -18.9313 2.00000 55 -18.8870 2.00000 56 -18.8734 2.00000 57 -18.8722 2.00000 58 -18.8710 2.00000 59 -18.8340 2.00000 60 -18.8136 2.00000 61 -18.7782 2.00000 62 -18.7549 2.00000 63 -13.4283 2.00000 64 -13.4278 2.00000 65 -12.8570 2.00000 66 -12.8517 2.00000 67 -12.7859 2.00000 68 -12.7848 2.00000 69 -12.7145 2.00000 70 -12.7102 2.00000 71 -11.4887 2.00000 72 -11.4880 2.00000 73 -11.4812 2.00000 74 -11.4792 2.00000 75 -11.4524 2.00000 76 -11.4518 2.00000 77 -11.1866 2.00000 78 -11.1822 2.00000 79 -11.1623 2.00000 80 -11.1573 2.00000 81 -11.1532 2.00000 82 -11.1515 2.00000 83 -11.1300 2.00000 84 -11.1229 2.00000 85 -11.0967 2.00000 86 -11.0924 2.00000 87 -11.0661 2.00000 88 -11.0617 2.00000 89 -11.0428 2.00000 90 -11.0392 2.00000 91 -11.0381 2.00000 92 -11.0370 2.00000 93 -11.0271 2.00000 94 -11.0244 2.00000 95 -9.4352 2.00000 96 -9.2451 2.00000 97 -9.2299 2.00000 98 -9.1046 2.00000 99 -9.0460 2.00000 100 -8.9007 2.00000 101 -8.8958 2.00000 102 -8.7351 2.00000 103 -8.0282 2.00000 104 -7.9566 2.00000 105 -7.9199 2.00000 106 -7.7078 2.00000 107 -7.7021 2.00000 108 -7.6844 2.00000 109 -7.6264 2.00000 110 -7.5827 2.00000 111 -7.5808 2.00000 112 -7.4935 2.00000 113 -7.4859 2.00000 114 -7.4431 2.00000 115 -7.4310 2.00000 116 -7.4132 2.00000 117 -7.3942 2.00000 118 -7.3320 2.00000 119 -7.3017 2.00000 120 -7.2987 2.00000 121 -7.2679 2.00000 122 -7.1795 2.00000 123 -7.1580 2.00000 124 -7.0875 2.00000 125 -7.0482 2.00000 126 -6.9426 2.00000 127 -6.9084 2.00000 128 -6.8934 2.00000 129 -6.7519 2.00000 130 -6.7180 2.00000 131 -6.6935 2.00000 132 -6.6479 2.00000 133 -6.5872 2.00000 134 -6.5818 2.00000 135 -6.5530 2.00000 136 -6.5129 2.00000 137 -6.3974 2.00000 138 -6.3461 2.00000 139 -6.2945 2.00000 140 -6.2779 2.00000 141 -6.2694 2.00000 142 -6.1615 2.00000 143 -6.1403 2.00000 144 -6.1319 2.00000 145 -5.9518 2.00000 146 -5.9331 2.00000 147 -5.7482 2.00000 148 -5.7076 2.00000 149 -5.3493 2.00000 150 -5.2730 2.00000 151 -5.1480 2.00000 152 -5.1246 2.00000 153 -4.9682 2.00000 154 -4.8753 2.00000 155 -4.8196 2.00000 156 -4.8168 2.00000 157 -4.7940 2.00000 158 -4.6586 2.00000 159 -4.6300 2.00000 160 -4.5940 2.00000 161 -4.5640 2.00000 162 -4.5399 2.00000 163 -4.4610 2.00000 164 -4.3626 2.00000 165 -4.3205 2.00000 166 -4.2863 2.00000 167 -4.2333 2.00000 168 -4.2084 2.00000 169 -3.8159 2.00000 170 -3.8027 2.00000 171 -3.7697 2.00000 172 -3.6506 2.00000 173 -3.6069 2.00000 174 -3.5692 2.00000 175 -3.5001 2.00000 176 -3.4716 2.00000 177 -3.4123 2.00000 178 -3.3617 2.00000 179 -3.3589 2.00000 180 -3.3189 2.00000 181 -3.3141 2.00000 182 -3.2627 2.00000 183 -3.2159 2.00000 184 -3.2122 2.00000 185 -3.1898 2.00000 186 -3.1886 2.00000 187 -3.1526 2.00000 188 -3.1496 2.00000 189 -3.1257 2.00000 190 -3.1110 2.00000 191 -3.0790 2.00000 192 -3.0567 2.00000 193 -3.0386 2.00000 194 -2.9774 2.00000 195 -2.9504 2.00000 196 -2.9186 2.00000 197 -2.9038 2.00000 198 -2.8728 2.00000 199 -2.8127 2.00000 200 -2.7836 2.00000 201 -2.7429 2.00000 202 -2.6689 2.00000 203 -2.6369 2.00000 204 -2.6179 2.00000 205 -2.6166 2.00000 206 -2.6071 2.00000 207 -2.5429 2.00000 208 -2.5288 2.00000 209 -2.4072 2.00000 210 -2.3956 2.00000 211 -2.3258 2.00000 212 -2.3009 2.00000 213 -2.2451 2.00000 214 -2.2389 2.00000 215 -2.2014 2.00000 216 -2.1929 2.00000 217 -2.1463 2.00000 218 -2.0197 2.00000 219 -2.0098 2.00000 220 -2.0080 2.00000 221 -1.9713 2.00000 222 -1.9455 2.00000 223 -1.8812 2.00000 224 -1.7911 2.00000 225 -1.7561 2.00000 226 -1.7497 2.00000 227 -1.7396 2.00000 228 -1.7321 2.00000 229 -1.5559 2.00000 230 -1.5514 2.00000 231 -1.5330 2.00000 232 -1.5285 2.00000 233 -1.5143 2.00000 234 -1.4778 2.00000 235 -1.4297 2.00000 236 -1.4080 2.00000 237 -1.3248 2.00000 238 -1.3074 2.00000 239 -1.2724 2.00000 240 -1.2200 2.00000 241 -1.1961 2.00000 242 -1.1817 2.00000 243 -1.1738 2.00000 244 -1.1668 2.00000 245 -1.1435 2.00000 246 -1.1067 2.00000 247 -1.0781 2.00000 248 -1.0563 2.00000 249 -1.0411 2.00000 250 -1.0352 2.00000 251 -1.0001 2.00000 252 -0.9925 2.00000 253 -0.9637 2.00000 254 -0.9532 2.00000 255 -0.9395 2.00000 256 -0.9209 2.00000 257 -0.9095 2.00000 258 -0.9043 2.00000 259 -0.8928 2.00000 260 -0.8870 2.00000 261 -0.8682 2.00000 262 -0.8589 2.00000 263 -0.8452 2.00000 264 -0.8246 2.00000 265 -0.8034 2.00000 266 -0.7972 2.00000 267 -0.7520 2.00000 268 -0.7510 2.00000 269 -0.7323 2.00000 270 -0.7194 2.00000 271 -0.7135 2.00000 272 -0.6559 2.00000 273 -0.6530 2.00000 274 -0.6415 2.00000 275 -0.5765 2.00000 276 -0.5731 2.00000 277 -0.5501 2.00000 278 -0.5434 2.00000 279 -0.3630 2.00000 280 -0.3376 2.00000 281 5.2361 0.00000 282 5.4630 0.00000 283 6.2243 0.00000 284 6.2323 0.00000 285 6.3533 0.00000 286 6.4522 0.00000 287 6.5885 0.00000 288 6.7896 0.00000 289 6.8024 0.00000 290 6.8760 0.00000 291 7.0312 0.00000 292 7.0693 0.00000 293 7.1233 0.00000 294 7.1554 0.00000 295 7.2793 0.00000 296 7.3330 0.00000 297 7.3348 0.00000 298 7.3433 0.00000 299 7.3743 0.00000 300 7.6140 0.00000 301 7.6165 0.00000 302 7.6325 0.00000 303 7.7257 0.00000 304 7.7793 0.00000 305 7.7846 0.00000 306 7.8288 0.00000 307 7.8777 0.00000 308 7.9421 0.00000 309 7.9643 0.00000 310 8.0436 0.00000 311 8.0475 0.00000 312 8.0628 0.00000 313 8.0746 0.00000 314 8.0905 0.00000 315 8.1256 0.00000 316 8.2005 0.00000 317 8.2268 0.00000 318 8.2451 0.00000 319 8.2551 0.00000 320 8.2930 0.00000 321 8.3420 0.00000 322 8.4066 0.00000 323 8.4096 0.00000 324 8.4233 0.00000 325 8.4891 0.00000 326 8.5133 0.00000 327 8.5423 0.00000 328 8.5696 0.00000 329 8.5733 0.00000 330 8.5822 0.00000 331 8.6017 0.00000 332 8.7542 0.00000 333 8.7628 0.00000 334 8.7717 0.00000 335 8.7931 0.00000 336 8.7998 0.00000 337 8.8327 0.00000 338 8.8810 0.00000 339 8.8952 0.00000 340 8.9130 0.00000 341 8.9170 0.00000 342 8.9462 0.00000 343 8.9879 0.00000 344 8.9883 0.00000 345 9.0798 0.00000 346 9.0937 0.00000 347 9.1050 0.00000 348 9.1237 0.00000 349 9.1248 0.00000 350 9.1299 0.00000 351 9.2344 0.00000 352 9.2887 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9744 2.00000 2 -27.9744 2.00000 3 -27.6495 2.00000 4 -27.6495 2.00000 5 -27.5461 2.00000 6 -27.5461 2.00000 7 -27.5398 2.00000 8 -27.5398 2.00000 9 -23.4640 2.00000 10 -23.4562 2.00000 11 -23.3986 2.00000 12 -23.3937 2.00000 13 -23.1341 2.00000 14 -23.1274 2.00000 15 -23.0730 2.00000 16 -23.0692 2.00000 17 -20.0020 2.00000 18 -19.9702 2.00000 19 -19.9274 2.00000 20 -19.8854 2.00000 21 -19.7654 2.00000 22 -19.7592 2.00000 23 -19.7246 2.00000 24 -19.7234 2.00000 25 -19.6751 2.00000 26 -19.6625 2.00000 27 -19.6266 2.00000 28 -19.6247 2.00000 29 -19.5626 2.00000 30 -19.5598 2.00000 31 -19.5394 2.00000 32 -19.5382 2.00000 33 -19.5254 2.00000 34 -19.5009 2.00000 35 -19.4812 2.00000 36 -19.4780 2.00000 37 -19.2956 2.00000 38 -19.2716 2.00000 39 -19.2273 2.00000 40 -19.2209 2.00000 41 -19.2174 2.00000 42 -19.2140 2.00000 43 -19.1851 2.00000 44 -19.1830 2.00000 45 -19.1682 2.00000 46 -19.1665 2.00000 47 -19.1101 2.00000 48 -19.1082 2.00000 49 -19.0904 2.00000 50 -19.0622 2.00000 51 -18.9735 2.00000 52 -18.9412 2.00000 53 -18.9336 2.00000 54 -18.9316 2.00000 55 -18.8876 2.00000 56 -18.8741 2.00000 57 -18.8719 2.00000 58 -18.8698 2.00000 59 -18.8339 2.00000 60 -18.8139 2.00000 61 -18.7783 2.00000 62 -18.7551 2.00000 63 -13.4282 2.00000 64 -13.4279 2.00000 65 -12.8546 2.00000 66 -12.8543 2.00000 67 -12.7856 2.00000 68 -12.7850 2.00000 69 -12.7123 2.00000 70 -12.7121 2.00000 71 -11.4887 2.00000 72 -11.4883 2.00000 73 -11.4806 2.00000 74 -11.4798 2.00000 75 -11.4522 2.00000 76 -11.4519 2.00000 77 -11.1846 2.00000 78 -11.1846 2.00000 79 -11.1616 2.00000 80 -11.1613 2.00000 81 -11.1504 2.00000 82 -11.1501 2.00000 83 -11.1274 2.00000 84 -11.1272 2.00000 85 -11.0942 2.00000 86 -11.0942 2.00000 87 -11.0639 2.00000 88 -11.0638 2.00000 89 -11.0413 2.00000 90 -11.0410 2.00000 91 -11.0377 2.00000 92 -11.0376 2.00000 93 -11.0257 2.00000 94 -11.0255 2.00000 95 -9.4358 2.00000 96 -9.2441 2.00000 97 -9.2275 2.00000 98 -9.0977 2.00000 99 -9.0487 2.00000 100 -8.9111 2.00000 101 -8.8965 2.00000 102 -8.7309 2.00000 103 -8.0270 2.00000 104 -7.9591 2.00000 105 -7.9179 2.00000 106 -7.7119 2.00000 107 -7.7117 2.00000 108 -7.6645 2.00000 109 -7.6297 2.00000 110 -7.5802 2.00000 111 -7.5608 2.00000 112 -7.5550 2.00000 113 -7.4982 2.00000 114 -7.4317 2.00000 115 -7.4086 2.00000 116 -7.3936 2.00000 117 -7.3714 2.00000 118 -7.3558 2.00000 119 -7.2894 2.00000 120 -7.2870 2.00000 121 -7.2698 2.00000 122 -7.1857 2.00000 123 -7.1718 2.00000 124 -7.0872 2.00000 125 -7.0629 2.00000 126 -6.9342 2.00000 127 -6.8964 2.00000 128 -6.8915 2.00000 129 -6.7590 2.00000 130 -6.7337 2.00000 131 -6.6965 2.00000 132 -6.6750 2.00000 133 -6.5777 2.00000 134 -6.5525 2.00000 135 -6.5467 2.00000 136 -6.5419 2.00000 137 -6.3799 2.00000 138 -6.3091 2.00000 139 -6.3039 2.00000 140 -6.3006 2.00000 141 -6.2650 2.00000 142 -6.1537 2.00000 143 -6.1482 2.00000 144 -6.1405 2.00000 145 -5.9467 2.00000 146 -5.9363 2.00000 147 -5.7364 2.00000 148 -5.7205 2.00000 149 -5.3241 2.00000 150 -5.2829 2.00000 151 -5.1534 2.00000 152 -5.1457 2.00000 153 -4.9233 2.00000 154 -4.9204 2.00000 155 -4.8306 2.00000 156 -4.7956 2.00000 157 -4.7491 2.00000 158 -4.7217 2.00000 159 -4.5967 2.00000 160 -4.5791 2.00000 161 -4.5760 2.00000 162 -4.5497 2.00000 163 -4.4248 2.00000 164 -4.4151 2.00000 165 -4.3199 2.00000 166 -4.2928 2.00000 167 -4.2377 2.00000 168 -4.2032 2.00000 169 -3.8223 2.00000 170 -3.8059 2.00000 171 -3.7606 2.00000 172 -3.6349 2.00000 173 -3.5964 2.00000 174 -3.5916 2.00000 175 -3.5116 2.00000 176 -3.4568 2.00000 177 -3.3937 2.00000 178 -3.3540 2.00000 179 -3.3529 2.00000 180 -3.3470 2.00000 181 -3.3284 2.00000 182 -3.2482 2.00000 183 -3.2308 2.00000 184 -3.2175 2.00000 185 -3.1978 2.00000 186 -3.1791 2.00000 187 -3.1662 2.00000 188 -3.1322 2.00000 189 -3.1166 2.00000 190 -3.1013 2.00000 191 -3.0760 2.00000 192 -3.0556 2.00000 193 -3.0443 2.00000 194 -2.9511 2.00000 195 -2.9489 2.00000 196 -2.9249 2.00000 197 -2.8874 2.00000 198 -2.8624 2.00000 199 -2.7930 2.00000 200 -2.7874 2.00000 201 -2.7441 2.00000 202 -2.7360 2.00000 203 -2.6399 2.00000 204 -2.6355 2.00000 205 -2.6095 2.00000 206 -2.5849 2.00000 207 -2.5459 2.00000 208 -2.5378 2.00000 209 -2.4013 2.00000 210 -2.3693 2.00000 211 -2.3199 2.00000 212 -2.2983 2.00000 213 -2.2572 2.00000 214 -2.2486 2.00000 215 -2.1901 2.00000 216 -2.1782 2.00000 217 -2.1670 2.00000 218 -2.0402 2.00000 219 -2.0351 2.00000 220 -1.9720 2.00000 221 -1.9682 2.00000 222 -1.9476 2.00000 223 -1.8887 2.00000 224 -1.7878 2.00000 225 -1.7661 2.00000 226 -1.7568 2.00000 227 -1.7458 2.00000 228 -1.7356 2.00000 229 -1.5599 2.00000 230 -1.5436 2.00000 231 -1.5365 2.00000 232 -1.5268 2.00000 233 -1.4887 2.00000 234 -1.4741 2.00000 235 -1.4350 2.00000 236 -1.3983 2.00000 237 -1.3295 2.00000 238 -1.3192 2.00000 239 -1.2706 2.00000 240 -1.2166 2.00000 241 -1.1946 2.00000 242 -1.1860 2.00000 243 -1.1734 2.00000 244 -1.1685 2.00000 245 -1.1238 2.00000 246 -1.1235 2.00000 247 -1.0880 2.00000 248 -1.0455 2.00000 249 -1.0443 2.00000 250 -1.0200 2.00000 251 -1.0013 2.00000 252 -0.9981 2.00000 253 -0.9825 2.00000 254 -0.9767 2.00000 255 -0.9521 2.00000 256 -0.9281 2.00000 257 -0.9007 2.00000 258 -0.8890 2.00000 259 -0.8878 2.00000 260 -0.8722 2.00000 261 -0.8598 2.00000 262 -0.8356 2.00000 263 -0.8183 2.00000 264 -0.8173 2.00000 265 -0.8008 2.00000 266 -0.7891 2.00000 267 -0.7861 2.00000 268 -0.7692 2.00000 269 -0.7233 2.00000 270 -0.7200 2.00000 271 -0.7051 2.00000 272 -0.6811 2.00000 273 -0.6502 2.00000 274 -0.6446 2.00000 275 -0.6067 2.00000 276 -0.5761 2.00000 277 -0.5632 2.00000 278 -0.4907 2.00000 279 -0.3630 2.00000 280 -0.3549 2.00000 281 5.4063 0.00000 282 5.6937 0.00000 283 5.8052 0.00000 284 5.8802 0.00000 285 6.4090 0.00000 286 6.4822 0.00000 287 6.6291 0.00000 288 6.7591 0.00000 289 6.7623 0.00000 290 6.9123 0.00000 291 7.0932 0.00000 292 7.0990 0.00000 293 7.1849 0.00000 294 7.2764 0.00000 295 7.3134 0.00000 296 7.3654 0.00000 297 7.3727 0.00000 298 7.4614 0.00000 299 7.5222 0.00000 300 7.5252 0.00000 301 7.5963 0.00000 302 7.6430 0.00000 303 7.6589 0.00000 304 7.7952 0.00000 305 7.8307 0.00000 306 7.8378 0.00000 307 7.9029 0.00000 308 7.9195 0.00000 309 7.9245 0.00000 310 7.9639 0.00000 311 8.0376 0.00000 312 8.0448 0.00000 313 8.0689 0.00000 314 8.1138 0.00000 315 8.1315 0.00000 316 8.1764 0.00000 317 8.2103 0.00000 318 8.2202 0.00000 319 8.2563 0.00000 320 8.2647 0.00000 321 8.3733 0.00000 322 8.3837 0.00000 323 8.4088 0.00000 324 8.4289 0.00000 325 8.4815 0.00000 326 8.4839 0.00000 327 8.5115 0.00000 328 8.5300 0.00000 329 8.5540 0.00000 330 8.5818 0.00000 331 8.6434 0.00000 332 8.6495 0.00000 333 8.6733 0.00000 334 8.7134 0.00000 335 8.7675 0.00000 336 8.8024 0.00000 337 8.8157 0.00000 338 8.8187 0.00000 339 8.8595 0.00000 340 8.9282 0.00000 341 8.9479 0.00000 342 8.9947 0.00000 343 9.0528 0.00000 344 9.0541 0.00000 345 9.1057 0.00000 346 9.1108 0.00000 347 9.1584 0.00000 348 9.1624 0.00000 349 9.1745 0.00000 350 9.1902 0.00000 351 9.1968 0.00000 352 9.2867 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9744 2.00000 2 -27.9744 2.00000 3 -27.6496 2.00000 4 -27.6495 2.00000 5 -27.5462 2.00000 6 -27.5461 2.00000 7 -27.5398 2.00000 8 -27.5397 2.00000 9 -23.4632 2.00000 10 -23.4570 2.00000 11 -23.3995 2.00000 12 -23.3929 2.00000 13 -23.1346 2.00000 14 -23.1269 2.00000 15 -23.0724 2.00000 16 -23.0698 2.00000 17 -20.0025 2.00000 18 -19.9695 2.00000 19 -19.9278 2.00000 20 -19.8847 2.00000 21 -19.7627 2.00000 22 -19.7602 2.00000 23 -19.7285 2.00000 24 -19.7237 2.00000 25 -19.6718 2.00000 26 -19.6628 2.00000 27 -19.6268 2.00000 28 -19.6262 2.00000 29 -19.5629 2.00000 30 -19.5596 2.00000 31 -19.5428 2.00000 32 -19.5340 2.00000 33 -19.5243 2.00000 34 -19.5046 2.00000 35 -19.4812 2.00000 36 -19.4758 2.00000 37 -19.2916 2.00000 38 -19.2739 2.00000 39 -19.2329 2.00000 40 -19.2227 2.00000 41 -19.2148 2.00000 42 -19.2133 2.00000 43 -19.1869 2.00000 44 -19.1801 2.00000 45 -19.1685 2.00000 46 -19.1683 2.00000 47 -19.1141 2.00000 48 -19.0974 2.00000 49 -19.0878 2.00000 50 -19.0680 2.00000 51 -18.9732 2.00000 52 -18.9413 2.00000 53 -18.9344 2.00000 54 -18.9322 2.00000 55 -18.8883 2.00000 56 -18.8748 2.00000 57 -18.8706 2.00000 58 -18.8693 2.00000 59 -18.8336 2.00000 60 -18.8141 2.00000 61 -18.7785 2.00000 62 -18.7552 2.00000 63 -13.4286 2.00000 64 -13.4275 2.00000 65 -12.8567 2.00000 66 -12.8521 2.00000 67 -12.7866 2.00000 68 -12.7838 2.00000 69 -12.7145 2.00000 70 -12.7099 2.00000 71 -11.4887 2.00000 72 -11.4884 2.00000 73 -11.4820 2.00000 74 -11.4784 2.00000 75 -11.4522 2.00000 76 -11.4520 2.00000 77 -11.1865 2.00000 78 -11.1823 2.00000 79 -11.1619 2.00000 80 -11.1581 2.00000 81 -11.1540 2.00000 82 -11.1510 2.00000 83 -11.1308 2.00000 84 -11.1223 2.00000 85 -11.0963 2.00000 86 -11.0934 2.00000 87 -11.0664 2.00000 88 -11.0612 2.00000 89 -11.0431 2.00000 90 -11.0388 2.00000 91 -11.0387 2.00000 92 -11.0367 2.00000 93 -11.0270 2.00000 94 -11.0242 2.00000 95 -9.4363 2.00000 96 -9.2418 2.00000 97 -9.2248 2.00000 98 -9.0889 2.00000 99 -9.0562 2.00000 100 -8.9123 2.00000 101 -8.9053 2.00000 102 -8.7260 2.00000 103 -8.0293 2.00000 104 -7.9566 2.00000 105 -7.9166 2.00000 106 -7.7277 2.00000 107 -7.6949 2.00000 108 -7.6775 2.00000 109 -7.6258 2.00000 110 -7.5993 2.00000 111 -7.5731 2.00000 112 -7.5012 2.00000 113 -7.4909 2.00000 114 -7.4351 2.00000 115 -7.4305 2.00000 116 -7.3959 2.00000 117 -7.3883 2.00000 118 -7.3117 2.00000 119 -7.2890 2.00000 120 -7.2833 2.00000 121 -7.2787 2.00000 122 -7.1997 2.00000 123 -7.1764 2.00000 124 -7.1054 2.00000 125 -7.0456 2.00000 126 -6.9239 2.00000 127 -6.8906 2.00000 128 -6.8789 2.00000 129 -6.7803 2.00000 130 -6.7598 2.00000 131 -6.6848 2.00000 132 -6.6364 2.00000 133 -6.6178 2.00000 134 -6.6170 2.00000 135 -6.5222 2.00000 136 -6.5026 2.00000 137 -6.3609 2.00000 138 -6.3095 2.00000 139 -6.3068 2.00000 140 -6.2995 2.00000 141 -6.2640 2.00000 142 -6.1797 2.00000 143 -6.1394 2.00000 144 -6.1298 2.00000 145 -5.9621 2.00000 146 -5.9170 2.00000 147 -5.7355 2.00000 148 -5.7280 2.00000 149 -5.3346 2.00000 150 -5.2262 2.00000 151 -5.1943 2.00000 152 -5.1420 2.00000 153 -4.9439 2.00000 154 -4.9132 2.00000 155 -4.8314 2.00000 156 -4.8005 2.00000 157 -4.7806 2.00000 158 -4.6560 2.00000 159 -4.6129 2.00000 160 -4.5735 2.00000 161 -4.5654 2.00000 162 -4.5568 2.00000 163 -4.4651 2.00000 164 -4.4028 2.00000 165 -4.3141 2.00000 166 -4.3011 2.00000 167 -4.2317 2.00000 168 -4.2100 2.00000 169 -3.8152 2.00000 170 -3.8052 2.00000 171 -3.7744 2.00000 172 -3.6305 2.00000 173 -3.6189 2.00000 174 -3.5648 2.00000 175 -3.4891 2.00000 176 -3.4456 2.00000 177 -3.3857 2.00000 178 -3.3806 2.00000 179 -3.3482 2.00000 180 -3.3440 2.00000 181 -3.3219 2.00000 182 -3.2766 2.00000 183 -3.2358 2.00000 184 -3.2133 2.00000 185 -3.1765 2.00000 186 -3.1703 2.00000 187 -3.1639 2.00000 188 -3.1280 2.00000 189 -3.1114 2.00000 190 -3.0982 2.00000 191 -3.0855 2.00000 192 -3.0487 2.00000 193 -3.0428 2.00000 194 -2.9815 2.00000 195 -2.9575 2.00000 196 -2.9489 2.00000 197 -2.8848 2.00000 198 -2.8337 2.00000 199 -2.8065 2.00000 200 -2.7742 2.00000 201 -2.7360 2.00000 202 -2.7223 2.00000 203 -2.6410 2.00000 204 -2.6352 2.00000 205 -2.6190 2.00000 206 -2.5717 2.00000 207 -2.5422 2.00000 208 -2.5298 2.00000 209 -2.4382 2.00000 210 -2.3565 2.00000 211 -2.3101 2.00000 212 -2.2967 2.00000 213 -2.2686 2.00000 214 -2.2451 2.00000 215 -2.1961 2.00000 216 -2.1677 2.00000 217 -2.1667 2.00000 218 -2.0470 2.00000 219 -2.0026 2.00000 220 -2.0009 2.00000 221 -1.9693 2.00000 222 -1.9606 2.00000 223 -1.8924 2.00000 224 -1.7836 2.00000 225 -1.7822 2.00000 226 -1.7602 2.00000 227 -1.7510 2.00000 228 -1.7343 2.00000 229 -1.5560 2.00000 230 -1.5422 2.00000 231 -1.5339 2.00000 232 -1.5253 2.00000 233 -1.4752 2.00000 234 -1.4733 2.00000 235 -1.4261 2.00000 236 -1.3957 2.00000 237 -1.3317 2.00000 238 -1.3089 2.00000 239 -1.2610 2.00000 240 -1.2508 2.00000 241 -1.2141 2.00000 242 -1.2025 2.00000 243 -1.1734 2.00000 244 -1.1692 2.00000 245 -1.1418 2.00000 246 -1.1270 2.00000 247 -1.0697 2.00000 248 -1.0615 2.00000 249 -1.0357 2.00000 250 -1.0102 2.00000 251 -0.9992 2.00000 252 -0.9979 2.00000 253 -0.9514 2.00000 254 -0.9434 2.00000 255 -0.9262 2.00000 256 -0.9150 2.00000 257 -0.9143 2.00000 258 -0.9130 2.00000 259 -0.8891 2.00000 260 -0.8615 2.00000 261 -0.8572 2.00000 262 -0.8570 2.00000 263 -0.8544 2.00000 264 -0.8232 2.00000 265 -0.8115 2.00000 266 -0.7860 2.00000 267 -0.7565 2.00000 268 -0.7498 2.00000 269 -0.7275 2.00000 270 -0.7205 2.00000 271 -0.7059 2.00000 272 -0.6702 2.00000 273 -0.6513 2.00000 274 -0.6480 2.00000 275 -0.6273 2.00000 276 -0.5960 2.00000 277 -0.5549 2.00000 278 -0.4921 2.00000 279 -0.3552 2.00000 280 -0.3520 2.00000 281 5.4938 0.00000 282 5.7155 0.00000 283 5.9556 0.00000 284 6.0022 0.00000 285 6.0560 0.00000 286 6.2219 0.00000 287 6.3726 0.00000 288 6.7142 0.00000 289 6.9992 0.00000 290 7.0147 0.00000 291 7.1697 0.00000 292 7.2215 0.00000 293 7.2472 0.00000 294 7.3062 0.00000 295 7.3355 0.00000 296 7.3832 0.00000 297 7.4067 0.00000 298 7.4088 0.00000 299 7.4596 0.00000 300 7.5782 0.00000 301 7.6177 0.00000 302 7.6647 0.00000 303 7.7718 0.00000 304 7.7820 0.00000 305 7.7924 0.00000 306 7.8566 0.00000 307 7.8926 0.00000 308 7.8951 0.00000 309 7.9232 0.00000 310 7.9945 0.00000 311 8.0108 0.00000 312 8.0669 0.00000 313 8.0772 0.00000 314 8.1272 0.00000 315 8.1371 0.00000 316 8.1520 0.00000 317 8.1613 0.00000 318 8.2413 0.00000 319 8.2413 0.00000 320 8.2772 0.00000 321 8.3033 0.00000 322 8.3418 0.00000 323 8.3901 0.00000 324 8.3964 0.00000 325 8.4168 0.00000 326 8.4402 0.00000 327 8.4745 0.00000 328 8.5534 0.00000 329 8.5748 0.00000 330 8.6048 0.00000 331 8.6212 0.00000 332 8.6650 0.00000 333 8.7180 0.00000 334 8.7693 0.00000 335 8.7821 0.00000 336 8.8038 0.00000 337 8.8054 0.00000 338 8.8608 0.00000 339 8.8798 0.00000 340 8.9059 0.00000 341 8.9158 0.00000 342 8.9283 0.00000 343 8.9360 0.00000 344 9.0574 0.00000 345 9.0631 0.00000 346 9.1124 0.00000 347 9.1799 0.00000 348 9.2204 0.00000 349 9.2346 0.00000 350 9.2515 0.00000 351 9.2687 0.00000 352 9.2716 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.154 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.154 -2.163 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.722 0.000 -0.000 -16.477 0.000 -0.000 -0.001 -0.001 0.000 -16.725 0.001 0.000 -16.480 0.001 -0.001 -0.001 -0.000 0.001 -16.724 -0.000 0.001 -16.479 0.000 0.000 -16.477 0.000 -0.000 -16.228 0.000 -0.000 -0.001 -0.001 0.000 -16.480 0.001 0.000 -16.230 0.001 -0.001 -0.001 -0.000 0.001 -16.479 -0.000 0.001 -16.229 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.225 0.000 0.087 0.013 0.000 -0.075 0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.414 0.000 0.000 -1.384 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.018 0.087 0.000 3.233 0.003 0.000 -1.241 0.007 0.000 0.000 0.034 -0.013 -0.005 -0.025 0.013 0.000 0.003 3.335 0.000 0.007 -1.326 0.000 0.000 -0.017 -0.008 -0.012 0.000 0.000 -1.384 0.000 0.000 1.366 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.075 0.000 -1.241 0.007 0.000 1.257 -0.017 0.000 0.000 -0.027 0.014 0.004 0.025 0.001 0.000 0.007 -1.326 0.000 -0.017 1.327 0.000 0.000 0.013 0.008 0.013 0.000 0.000 0.036 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.017 0.000 -0.027 0.013 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998140 Edisp (eV): -12.72747 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.10133 1161.10133 1161.10133 Ewald -5428.74873 -8342.53607 -7286.93716 0.00000 -0.00000 404.11450 Hartree 5824.85072 3864.13103 4337.53596 -0.00000 -0.00001 270.93894 E(xc) -2509.78220 -2514.31583 -2510.95425 0.00015 0.00003 1.26187 Local -8685.77972 -4021.92654 -5345.58909 0.00178 0.00002 -652.05407 n-local -688.20870 -696.84273 -688.45321 -0.01463 -0.00015 -1.93282 augment 157.19330 170.49135 156.16750 -0.00158 -0.00002 -0.62906 Kinetic 10183.12762 10395.08500 10190.94670 0.06254 0.00119 -22.23201 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.84554 -14.94512 -13.59800 -0.00000 0.00000 0.35084 ------------------------------------------------------------------------------------- Total -0.09192 0.24244 0.21977 0.00000 0.00000 -0.18182 in kB -0.09903 0.26119 0.23677 0.00000 0.00000 -0.19589 external pressure = 0.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.15 direct lattice vectors reciprocal lattice vectors 19.744596376 0.000000000 -0.105753821 0.050671623 -0.062553375 0.004640361 9.872298188 7.993173827 -0.052876911 0.000000000 0.125106750 0.000000000 -0.863351287 0.000000000 9.427587634 0.000568408 0.000000000 0.106123727 length of vectors 19.744879588 12.702594039 9.467036709 0.080635420 0.125106750 0.106125249 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.880E-05 0.486E+02 0.126E+03 0.156E-10 -.491E+02 0.571E+00 0.000E+00 0.505E+00 0.111E-02 0.327E-07 -.378E-03 0.127E+03 -.880E-05 -.486E+02 -.126E+03 -.143E-10 0.491E+02 -.571E+00 0.000E+00 -.505E+00 -.111E-02 -.327E-07 0.378E-03 -.133E+03 0.344E-05 0.600E+02 0.133E+03 0.214E-11 -.602E+02 0.626E+00 -.847E-21 0.145E+00 0.211E-02 -.175E-06 0.186E-02 0.133E+03 -.344E-05 -.600E+02 -.133E+03 -.181E-11 0.602E+02 -.626E+00 0.847E-21 -.145E+00 -.211E-02 0.175E-06 -.186E-02 -.347E+02 -.773E+02 -.646E+02 0.342E+02 0.767E+02 0.651E+02 0.492E+00 0.579E+00 -.442E+00 0.218E-02 0.153E-02 -.862E-03 0.347E+02 -.773E+02 0.646E+02 -.342E+02 0.767E+02 -.651E+02 -.492E+00 0.579E+00 0.442E+00 -.218E-02 0.153E-02 0.862E-03 0.347E+02 0.773E+02 0.646E+02 -.342E+02 -.767E+02 -.651E+02 -.492E+00 -.579E+00 0.442E+00 -.218E-02 -.153E-02 0.862E-03 -.347E+02 0.773E+02 -.646E+02 0.342E+02 -.767E+02 0.651E+02 0.492E+00 -.579E+00 -.442E+00 0.218E-02 -.153E-02 -.862E-03 -.763E-12 0.445E-13 -.217E-11 -.318E-13 -.338E-14 -.600E-13 -.151E-27 0.000E+00 0.000E+00 0.148E-13 -.494E-12 0.826E-12 0.760E-13 -.116E-13 0.998E-14 0.155E-13 -.386E-14 0.539E-14 -.202E-27 0.000E+00 -.202E-27 0.373E-12 -.468E-12 -.440E-12 -.690E-13 -.111E-13 -.112E-13 0.182E-13 -.259E-13 -.366E-13 -.151E-27 0.000E+00 -.202E-27 0.245E-12 -.265E-12 0.415E-12 -.460E-12 -.467E-12 0.186E-11 0.204E-13 0.233E-13 -.360E-13 -.947E-29 0.000E+00 0.000E+00 -.825E-13 0.283E-12 0.481E-12 -.146E+01 0.118E+01 0.259E+01 0.141E+01 -.104E+01 -.298E+01 0.436E-01 -.101E+00 0.379E+00 -.760E-04 -.121E-03 0.298E-03 0.146E+01 0.118E+01 -.259E+01 -.141E+01 -.104E+01 0.298E+01 -.436E-01 -.101E+00 -.379E+00 0.760E-04 -.121E-03 -.298E-03 0.146E+01 -.118E+01 -.259E+01 -.141E+01 0.104E+01 0.298E+01 -.436E-01 0.101E+00 -.379E+00 0.760E-04 0.121E-03 -.298E-03 -.146E+01 -.118E+01 0.259E+01 0.141E+01 0.104E+01 -.298E+01 0.436E-01 0.101E+00 0.379E+00 -.760E-04 0.121E-03 0.298E-03 -.547E+02 -.957E+00 -.323E+01 0.536E+02 -.796E+00 0.398E+01 0.107E+01 0.176E+01 -.769E+00 0.262E-02 0.698E-03 0.133E-02 0.547E+02 -.957E+00 0.323E+01 -.536E+02 -.796E+00 -.398E+01 -.107E+01 0.176E+01 0.769E+00 -.262E-02 0.697E-03 -.133E-02 0.547E+02 0.957E+00 0.323E+01 -.536E+02 0.796E+00 -.398E+01 -.107E+01 -.176E+01 0.769E+00 -.262E-02 -.698E-03 -.133E-02 -.547E+02 0.957E+00 -.323E+01 0.536E+02 0.796E+00 0.398E+01 0.107E+01 -.176E+01 -.769E+00 0.262E-02 -.697E-03 0.133E-02 0.480E+02 0.218E+01 0.104E+02 -.505E+02 -.902E+00 -.103E+02 0.249E+01 -.126E+01 -.113E+00 -.287E-02 -.126E-02 0.939E-04 -.480E+02 0.218E+01 -.104E+02 0.505E+02 -.902E+00 0.103E+02 -.249E+01 -.126E+01 0.113E+00 0.287E-02 -.126E-02 -.941E-04 -.480E+02 -.218E+01 -.104E+02 0.505E+02 0.902E+00 0.103E+02 -.249E+01 0.126E+01 0.113E+00 0.287E-02 0.126E-02 -.939E-04 0.480E+02 -.218E+01 0.104E+02 -.505E+02 0.902E+00 -.103E+02 0.249E+01 0.126E+01 -.113E+00 -.287E-02 0.126E-02 0.941E-04 0.115E+02 -.398E-05 -.549E+02 -.119E+02 0.211E-12 0.551E+02 0.395E+00 -.542E-19 -.197E+00 0.109E-02 -.187E-06 0.307E-02 -.115E+02 0.398E-05 0.549E+02 0.119E+02 -.197E-12 -.551E+02 -.395E+00 0.542E-19 0.197E+00 -.109E-02 0.187E-06 -.307E-02 0.331E+02 0.137E-05 0.730E+02 -.337E+02 0.682E-11 -.735E+02 0.613E+00 0.542E-19 0.564E+00 0.224E-02 -.756E-07 0.248E-02 -.331E+02 -.137E-05 -.730E+02 0.337E+02 -.626E-11 0.735E+02 -.613E+00 -.542E-19 -.564E+00 -.224E-02 0.756E-07 -.248E-02 0.191E+02 -.788E+02 0.293E+02 -.194E+02 0.790E+02 -.297E+02 0.319E+00 -.116E+00 0.310E+00 0.128E-02 0.235E-02 -.392E-04 -.191E+02 -.788E+02 -.293E+02 0.194E+02 0.790E+02 0.297E+02 -.319E+00 -.116E+00 -.310E+00 -.128E-02 0.235E-02 0.393E-04 -.191E+02 0.788E+02 -.293E+02 0.194E+02 -.790E+02 0.297E+02 -.319E+00 0.116E+00 -.310E+00 -.128E-02 -.235E-02 0.392E-04 0.191E+02 0.788E+02 0.293E+02 -.194E+02 -.790E+02 -.297E+02 0.319E+00 0.116E+00 0.310E+00 0.128E-02 -.235E-02 -.393E-04 0.252E+02 -.218E+03 0.966E+02 -.351E+02 0.254E+03 -.116E+03 0.998E+01 -.357E+02 0.196E+02 0.302E-02 -.819E-03 0.905E-03 -.252E+02 -.218E+03 -.966E+02 0.351E+02 0.254E+03 0.116E+03 -.998E+01 -.357E+02 -.196E+02 -.302E-02 -.819E-03 -.905E-03 -.252E+02 0.218E+03 -.966E+02 0.351E+02 -.254E+03 0.116E+03 -.998E+01 0.357E+02 -.196E+02 -.302E-02 0.819E-03 -.905E-03 0.252E+02 0.218E+03 0.966E+02 -.351E+02 -.254E+03 -.116E+03 0.998E+01 0.357E+02 0.196E+02 0.302E-02 0.819E-03 0.905E-03 0.786E+01 0.225E+03 0.112E+03 -.165E+02 -.262E+03 -.134E+03 0.863E+01 0.362E+02 0.219E+02 -.847E-03 -.265E-02 0.550E-03 -.786E+01 0.225E+03 -.112E+03 0.165E+02 -.262E+03 0.134E+03 -.863E+01 0.362E+02 -.219E+02 0.847E-03 -.265E-02 -.550E-03 -.786E+01 -.225E+03 -.112E+03 0.165E+02 0.262E+03 0.134E+03 -.863E+01 -.362E+02 -.219E+02 0.847E-03 0.265E-02 -.550E-03 0.786E+01 -.225E+03 0.112E+03 -.165E+02 0.262E+03 -.134E+03 0.863E+01 -.362E+02 0.219E+02 -.847E-03 0.265E-02 0.550E-03 0.363E+02 0.403E+01 -.233E+03 -.507E+02 -.503E+01 0.275E+03 0.145E+02 0.992E+00 -.415E+02 -.118E-03 0.600E-03 0.109E-02 -.363E+02 0.403E+01 0.233E+03 0.507E+02 -.503E+01 -.275E+03 -.145E+02 0.992E+00 0.415E+02 0.118E-03 0.600E-03 -.109E-02 -.363E+02 -.403E+01 0.233E+03 0.507E+02 0.503E+01 -.275E+03 -.145E+02 -.992E+00 0.415E+02 0.118E-03 -.600E-03 -.109E-02 0.363E+02 -.403E+01 -.233E+03 -.507E+02 0.503E+01 0.275E+03 0.145E+02 -.992E+00 -.415E+02 -.118E-03 -.600E-03 0.109E-02 -.106E+02 -.202E+03 0.106E+03 0.201E+01 0.236E+03 -.123E+03 0.863E+01 -.339E+02 0.176E+02 -.529E-04 0.195E-02 0.126E-02 0.106E+02 -.202E+03 -.106E+03 -.201E+01 0.236E+03 0.123E+03 -.863E+01 -.339E+02 -.176E+02 0.530E-04 0.195E-02 -.126E-02 0.106E+02 0.202E+03 -.106E+03 -.201E+01 -.236E+03 0.123E+03 -.863E+01 0.339E+02 -.176E+02 0.529E-04 -.195E-02 -.126E-02 -.106E+02 0.202E+03 0.106E+03 0.201E+01 -.236E+03 -.123E+03 0.863E+01 0.339E+02 0.176E+02 -.530E-04 -.195E-02 0.126E-02 0.142E+02 0.195E+03 0.108E+03 -.249E+02 -.227E+03 -.125E+03 0.108E+02 0.324E+02 0.175E+02 0.324E-02 -.397E-04 0.525E-03 -.142E+02 0.195E+03 -.108E+03 0.249E+02 -.227E+03 0.125E+03 -.108E+02 0.324E+02 -.175E+02 -.324E-02 -.397E-04 -.525E-03 -.142E+02 -.195E+03 -.108E+03 0.249E+02 0.227E+03 0.125E+03 -.108E+02 -.324E+02 -.175E+02 -.324E-02 0.397E-04 -.525E-03 0.142E+02 -.195E+03 0.108E+03 -.249E+02 0.227E+03 -.125E+03 0.108E+02 -.324E+02 0.175E+02 0.324E-02 0.397E-04 0.525E-03 0.289E+02 -.259E+01 -.220E+03 -.414E+02 0.344E+01 0.259E+03 0.125E+02 -.843E+00 -.389E+02 0.247E-02 0.129E-03 0.868E-03 -.289E+02 -.259E+01 0.220E+03 0.414E+02 0.344E+01 -.259E+03 -.125E+02 -.843E+00 0.389E+02 -.247E-02 0.130E-03 -.869E-03 -.289E+02 0.259E+01 0.220E+03 0.414E+02 -.344E+01 -.259E+03 -.125E+02 0.843E+00 0.389E+02 -.247E-02 -.129E-03 -.868E-03 0.289E+02 0.259E+01 -.220E+03 -.414E+02 -.344E+01 0.259E+03 0.125E+02 0.843E+00 -.389E+02 0.247E-02 -.130E-03 0.869E-03 -.246E+03 -.502E+02 -.111E+02 0.286E+03 0.569E+02 0.150E+02 -.404E+02 -.661E+01 -.396E+01 0.478E-02 0.797E-03 0.121E-02 0.246E+03 -.502E+02 0.111E+02 -.286E+03 0.569E+02 -.150E+02 0.404E+02 -.661E+01 0.396E+01 -.478E-02 0.796E-03 -.121E-02 0.246E+03 0.502E+02 0.111E+02 -.286E+03 -.569E+02 -.150E+02 0.404E+02 0.661E+01 0.396E+01 -.478E-02 -.797E-03 -.121E-02 -.246E+03 0.502E+02 -.111E+02 0.286E+03 -.569E+02 0.150E+02 -.404E+02 0.661E+01 -.396E+01 0.478E-02 -.796E-03 0.121E-02 -.273E+03 0.184E+02 -.878E+00 0.320E+03 -.198E+02 0.169E+01 -.472E+02 0.149E+01 -.838E+00 -.352E-02 0.109E-03 0.491E-03 0.273E+03 0.184E+02 0.878E+00 -.320E+03 -.198E+02 -.169E+01 0.472E+02 0.149E+01 0.838E+00 0.352E-02 0.110E-03 -.491E-03 0.273E+03 -.184E+02 0.878E+00 -.320E+03 0.198E+02 -.169E+01 0.472E+02 -.149E+01 0.838E+00 0.352E-02 -.109E-03 -.491E-03 -.273E+03 -.184E+02 -.878E+00 0.320E+03 0.198E+02 0.169E+01 -.472E+02 -.149E+01 -.838E+00 -.352E-02 -.110E-03 0.491E-03 -.749E+01 -.843E-06 -.117E+03 -.655E+01 0.118E-10 0.842E+02 0.140E+02 0.000E+00 0.326E+02 -.167E-02 -.242E-06 0.152E-02 0.749E+01 0.843E-06 0.117E+03 0.655E+01 -.117E-10 -.842E+02 -.140E+02 0.000E+00 -.326E+02 0.167E-02 0.242E-06 -.152E-02 -.926E+00 0.358E-05 -.105E+03 -.282E+01 0.110E-10 0.720E+02 0.375E+01 0.000E+00 0.331E+02 0.206E-02 -.347E-07 -.120E-02 0.926E+00 -.358E-05 0.105E+03 0.282E+01 -.111E-10 -.720E+02 -.375E+01 0.000E+00 -.331E+02 -.206E-02 0.347E-07 0.120E-02 0.223E+02 0.529E+02 -.401E+00 -.282E+02 -.204E+02 -.874E+01 0.595E+01 -.325E+02 0.918E+01 0.500E-02 -.659E-03 0.135E-02 -.223E+02 0.529E+02 0.401E+00 0.282E+02 -.204E+02 0.874E+01 -.595E+01 -.325E+02 -.918E+01 -.500E-02 -.659E-03 -.135E-02 -.223E+02 -.529E+02 0.401E+00 0.282E+02 0.204E+02 0.874E+01 -.595E+01 0.325E+02 -.918E+01 -.500E-02 0.659E-03 -.135E-02 0.223E+02 -.529E+02 -.401E+00 -.282E+02 0.204E+02 -.874E+01 0.595E+01 0.325E+02 0.918E+01 0.500E-02 0.659E-03 0.135E-02 0.200E+02 -.108E+03 0.144E+03 -.563E+02 0.102E+03 -.160E+03 0.364E+02 0.606E+01 0.164E+02 0.354E-02 0.934E-03 0.968E-04 -.200E+02 -.108E+03 -.144E+03 0.563E+02 0.102E+03 0.160E+03 -.364E+02 0.606E+01 -.164E+02 -.354E-02 0.934E-03 -.969E-04 -.200E+02 0.108E+03 -.144E+03 0.563E+02 -.102E+03 0.160E+03 -.364E+02 -.606E+01 -.164E+02 -.354E-02 -.934E-03 -.968E-04 0.200E+02 0.108E+03 0.144E+03 -.563E+02 -.102E+03 -.160E+03 0.364E+02 -.606E+01 0.164E+02 0.354E-02 -.934E-03 0.969E-04 0.241E+02 0.112E+03 0.909E+02 -.613E+02 -.101E+03 -.908E+02 0.372E+02 -.112E+02 -.237E-01 -.455E-03 0.340E-03 -.499E-02 -.241E+02 0.112E+03 -.909E+02 0.613E+02 -.101E+03 0.908E+02 -.372E+02 -.112E+02 0.237E-01 0.455E-03 0.340E-03 0.499E-02 -.241E+02 -.112E+03 -.909E+02 0.613E+02 0.101E+03 0.908E+02 -.372E+02 0.112E+02 0.237E-01 0.455E-03 -.340E-03 0.499E-02 0.241E+02 -.112E+03 0.909E+02 -.613E+02 0.101E+03 -.908E+02 0.372E+02 0.112E+02 -.237E-01 -.455E-03 -.340E-03 -.499E-02 -.187E+02 0.338E+02 -.288E+02 0.399E+02 -.117E+02 0.416E+02 -.211E+02 -.221E+02 -.128E+02 0.164E-02 -.849E-03 0.259E-02 0.187E+02 0.338E+02 0.288E+02 -.399E+02 -.117E+02 -.416E+02 0.211E+02 -.221E+02 0.128E+02 -.164E-02 -.849E-03 -.259E-02 0.187E+02 -.338E+02 0.288E+02 -.399E+02 0.117E+02 -.416E+02 0.211E+02 0.221E+02 0.128E+02 -.164E-02 0.849E-03 -.259E-02 -.187E+02 -.338E+02 -.288E+02 0.399E+02 0.117E+02 0.416E+02 -.211E+02 0.221E+02 -.128E+02 0.164E-02 0.849E-03 0.259E-02 0.366E+02 -.872E-05 -.481E+02 -.650E+02 0.149E-10 0.254E+02 0.284E+02 0.271E-19 0.226E+02 0.458E-02 0.148E-06 -.539E-02 -.366E+02 0.872E-05 0.481E+02 0.650E+02 -.149E-10 -.254E+02 -.284E+02 -.271E-19 -.226E+02 -.458E-02 -.148E-06 0.539E-02 -.724E+02 -.772E-05 -.360E+02 0.803E+02 0.145E-11 0.375E+02 -.786E+01 0.000E+00 -.142E+01 0.395E-03 -.518E-07 0.186E-03 0.724E+02 0.772E-05 0.360E+02 -.803E+02 -.144E-11 -.375E+02 0.786E+01 0.000E+00 0.142E+01 -.395E-03 0.518E-07 -.186E-03 0.317E+02 0.237E-06 -.919E+02 -.357E+02 0.220E-11 0.994E+02 0.401E+01 0.000E+00 -.745E+01 0.825E-04 -.453E-07 0.147E-03 -.317E+02 -.237E-06 0.919E+02 0.357E+02 -.220E-11 -.994E+02 -.401E+01 0.000E+00 0.745E+01 -.825E-04 0.453E-07 -.147E-03 -.531E+02 0.440E-06 -.392E+02 0.599E+02 0.250E-11 0.422E+02 -.675E+01 0.000E+00 -.294E+01 0.535E-03 -.181E-08 -.851E-04 0.531E+02 -.440E-06 0.392E+02 -.599E+02 -.252E-11 -.422E+02 0.675E+01 0.000E+00 0.294E+01 -.535E-03 0.181E-08 0.851E-04 0.490E+02 0.181E-05 -.878E+02 -.543E+02 0.205E-11 0.944E+02 0.528E+01 0.000E+00 -.658E+01 0.135E-03 0.467E-08 -.241E-03 -.490E+02 -.181E-05 0.878E+02 0.543E+02 -.206E-11 -.944E+02 -.528E+01 0.000E+00 0.658E+01 -.135E-03 -.467E-08 0.241E-03 -.365E+02 0.277E+02 -.476E+02 0.410E+02 -.297E+02 0.527E+02 -.443E+01 0.196E+01 -.507E+01 0.202E-03 -.175E-03 -.531E-05 0.365E+02 0.277E+02 0.476E+02 -.410E+02 -.297E+02 -.527E+02 0.443E+01 0.196E+01 0.507E+01 -.202E-03 -.175E-03 0.531E-05 0.365E+02 -.277E+02 0.476E+02 -.410E+02 0.297E+02 -.527E+02 0.443E+01 -.196E+01 0.507E+01 -.202E-03 0.175E-03 0.531E-05 -.365E+02 -.277E+02 -.476E+02 0.410E+02 0.297E+02 0.527E+02 -.443E+01 -.196E+01 -.507E+01 0.202E-03 0.175E-03 -.531E-05 0.392E+02 0.658E+02 0.206E+02 -.432E+02 -.720E+02 -.226E+02 0.404E+01 0.614E+01 0.198E+01 0.210E-03 -.481E-03 0.296E-05 -.392E+02 0.658E+02 -.206E+02 0.432E+02 -.720E+02 0.226E+02 -.404E+01 0.614E+01 -.198E+01 -.210E-03 -.481E-03 -.299E-05 -.392E+02 -.658E+02 -.206E+02 0.432E+02 0.720E+02 0.226E+02 -.404E+01 -.614E+01 -.198E+01 -.210E-03 0.481E-03 -.296E-05 0.392E+02 -.658E+02 0.206E+02 -.432E+02 0.720E+02 -.226E+02 0.404E+01 -.614E+01 0.198E+01 0.210E-03 0.481E-03 0.299E-05 -.615E+02 -.176E+02 0.480E+02 0.684E+02 0.171E+02 -.519E+02 -.686E+01 0.530E+00 0.391E+01 0.571E-03 0.190E-03 0.787E-04 0.615E+02 -.176E+02 -.480E+02 -.684E+02 0.171E+02 0.519E+02 0.686E+01 0.530E+00 -.391E+01 -.571E-03 0.190E-03 -.787E-04 0.615E+02 0.176E+02 -.480E+02 -.684E+02 -.171E+02 0.519E+02 0.686E+01 -.530E+00 -.391E+01 -.571E-03 -.190E-03 -.787E-04 -.615E+02 0.176E+02 0.480E+02 0.684E+02 -.171E+02 -.519E+02 -.686E+01 -.530E+00 0.391E+01 0.571E-03 -.190E-03 0.787E-04 -.228E+02 -.461E+02 -.241E+02 0.244E+02 0.497E+02 0.309E+02 -.168E+01 -.359E+01 -.677E+01 0.371E-03 0.289E-03 0.178E-03 0.228E+02 -.461E+02 0.241E+02 -.244E+02 0.497E+02 -.309E+02 0.168E+01 -.359E+01 0.677E+01 -.371E-03 0.289E-03 -.178E-03 0.228E+02 0.461E+02 0.241E+02 -.244E+02 -.497E+02 -.309E+02 0.168E+01 0.359E+01 0.677E+01 -.371E-03 -.289E-03 -.178E-03 -.228E+02 0.461E+02 -.241E+02 0.244E+02 -.497E+02 0.309E+02 -.168E+01 0.359E+01 -.677E+01 0.371E-03 -.289E-03 0.178E-03 -.490E+02 0.233E+02 0.644E+02 0.541E+02 -.230E+02 -.710E+02 -.512E+01 -.401E+00 0.660E+01 -.621E-04 -.178E-03 0.126E-03 0.490E+02 0.233E+02 -.644E+02 -.541E+02 -.230E+02 0.710E+02 0.512E+01 -.401E+00 -.660E+01 0.621E-04 -.178E-03 -.126E-03 0.490E+02 -.233E+02 -.644E+02 -.541E+02 0.230E+02 0.710E+02 0.512E+01 0.401E+00 -.660E+01 0.621E-04 0.178E-03 -.126E-03 -.490E+02 -.233E+02 0.644E+02 0.541E+02 0.230E+02 -.710E+02 -.512E+01 0.401E+00 0.660E+01 -.621E-04 0.178E-03 0.126E-03 -.356E+02 0.548E+02 -.238E+02 0.390E+02 -.593E+02 0.296E+02 -.331E+01 0.451E+01 -.587E+01 0.246E-03 -.196E-03 -.218E-03 0.356E+02 0.548E+02 0.238E+02 -.390E+02 -.593E+02 -.296E+02 0.331E+01 0.451E+01 0.587E+01 -.246E-03 -.196E-03 0.218E-03 0.356E+02 -.548E+02 0.238E+02 -.390E+02 0.593E+02 -.296E+02 0.331E+01 -.451E+01 0.587E+01 -.246E-03 0.196E-03 0.218E-03 -.356E+02 -.548E+02 -.238E+02 0.390E+02 0.593E+02 0.296E+02 -.331E+01 -.451E+01 -.587E+01 0.246E-03 0.196E-03 -.218E-03 -.298E+01 0.800E+02 -.291E+01 0.369E+01 -.877E+02 0.230E+01 -.749E+00 0.764E+01 0.611E+00 0.293E-03 -.432E-04 0.160E-03 0.298E+01 0.800E+02 0.291E+01 -.369E+01 -.877E+02 -.230E+01 0.749E+00 0.764E+01 -.611E+00 -.293E-03 -.432E-04 -.160E-03 0.298E+01 -.800E+02 0.291E+01 -.369E+01 0.877E+02 -.230E+01 0.749E+00 -.764E+01 -.611E+00 -.293E-03 0.432E-04 -.160E-03 -.298E+01 -.800E+02 -.291E+01 0.369E+01 0.877E+02 0.230E+01 -.749E+00 -.764E+01 0.611E+00 0.293E-03 0.432E-04 0.160E-03 0.453E+02 -.103E+02 0.207E+02 -.521E+02 0.120E+02 -.245E+02 0.674E+01 -.175E+01 0.376E+01 0.513E-03 -.367E-04 0.190E-03 -.453E+02 -.103E+02 -.207E+02 0.521E+02 0.120E+02 0.245E+02 -.674E+01 -.175E+01 -.376E+01 -.513E-03 -.367E-04 -.190E-03 -.453E+02 0.103E+02 -.207E+02 0.521E+02 -.120E+02 0.245E+02 -.674E+01 0.175E+01 -.376E+01 -.513E-03 0.367E-04 -.190E-03 0.453E+02 0.103E+02 0.207E+02 -.521E+02 -.120E+02 -.245E+02 0.674E+01 0.175E+01 0.376E+01 0.513E-03 0.367E-04 0.190E-03 -.588E+02 -.566E-05 0.161E+02 0.659E+02 0.143E-11 -.186E+02 -.704E+01 0.000E+00 0.245E+01 -.277E-03 0.278E-07 -.827E-04 0.588E+02 0.566E-05 -.161E+02 -.659E+02 -.144E-11 0.186E+02 0.704E+01 0.000E+00 -.245E+01 0.277E-03 -.278E-07 0.827E-04 0.131E+02 -.109E-05 -.788E+02 -.135E+02 0.219E-11 0.869E+02 0.375E+00 0.000E+00 -.810E+01 0.439E-03 0.183E-07 -.161E-04 -.131E+02 0.109E-05 0.788E+02 0.135E+02 -.219E-11 -.869E+02 -.375E+00 0.000E+00 0.810E+01 -.439E-03 -.183E-07 0.161E-04 ----------------------------------------------------------------------------------------------- -.328E-10 -.626E-10 0.152E-09 0.222E-12 0.242E-12 0.711E-13 0.445E-13 -.888E-15 0.178E-13 0.728E-11 -.707E-11 -.607E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38692 0.00000 3.90559 -0.005351 0.000000 -0.001218 5.49433 0.00000 5.41625 0.005351 0.000000 0.001218 2.97378 0.00000 8.73242 -0.002236 0.000000 0.000244 15.90746 0.00000 0.58941 0.002236 0.000000 -0.000244 22.87048 4.95713 7.81857 -0.001964 -0.002664 0.001525 15.75536 4.95713 1.39751 0.001964 -0.002664 -0.001525 5.88306 3.03604 1.45039 0.001964 0.002664 -0.001525 12.99818 3.03604 7.87145 -0.001964 0.002664 0.001525 9.44062 0.00000 4.66092 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.50447 3.99659 4.68736 -0.000000 0.000000 -0.000000 14.37677 3.99659 4.63448 -0.000000 0.000000 -0.000000 19.56137 4.00118 2.21260 -0.007738 0.016647 0.001046 19.06447 4.00118 7.00348 0.007738 0.016647 -0.001046 9.19217 3.99199 7.05636 0.007738 -0.016647 -0.001046 9.68907 3.99199 2.26547 -0.007738 -0.016647 0.001046 21.20654 5.27759 4.75437 -0.024854 -0.005215 0.004316 17.41930 5.27759 4.46171 0.024854 -0.005215 -0.004316 7.54700 2.71559 4.51459 0.024854 0.005215 -0.004316 11.33425 2.71559 4.80725 -0.024854 0.005215 0.004316 16.95124 2.72666 9.22370 -0.003888 0.009541 0.004240 21.67460 2.72666 -0.00762 0.003888 0.009541 -0.004240 11.80231 5.26651 0.04526 0.003888 -0.009541 -0.004240 7.07894 5.26651 9.27657 -0.003888 -0.009541 0.004240 3.88132 0.00000 2.51661 -0.005360 0.000000 0.019025 14.99992 0.00000 6.80523 0.005360 0.000000 -0.019025 2.23936 0.00000 5.67935 -0.006612 0.000000 0.009554 16.64188 0.00000 3.64248 0.006612 0.000000 -0.009554 23.24690 6.20390 1.17726 0.006295 0.000800 -0.000337 15.37895 6.20390 8.03882 -0.006295 0.000800 0.000337 5.50665 1.78928 8.09170 -0.006295 -0.000800 0.000337 13.37460 1.78928 1.23014 0.006295 -0.000800 -0.000337 20.34506 3.85477 8.57098 -0.031289 0.004828 -0.010424 18.28078 3.85477 0.64510 0.031289 0.004828 0.010424 8.40848 4.13840 0.69797 0.031289 -0.004828 0.010424 10.47276 4.13840 8.62386 -0.031289 -0.004828 -0.010424 20.79887 4.15112 3.88403 0.000294 -0.008489 -0.007967 17.82697 4.15112 5.33205 -0.000294 -0.008489 0.007967 7.95468 3.84205 5.38493 -0.000294 0.008489 0.007967 10.92657 3.84205 3.93690 0.000294 0.008489 -0.007967 20.62442 5.11405 6.09899 -0.003117 0.008065 0.005600 18.00142 5.11405 3.11709 0.003117 0.008065 -0.005600 8.12912 2.87912 3.16997 0.003117 -0.008065 -0.005600 10.75213 2.87912 6.15187 -0.003117 -0.008065 0.005600 20.75950 6.57421 4.13877 0.004932 0.018879 0.001307 17.86634 6.57421 5.07731 -0.004932 0.018879 -0.001307 7.99404 1.41896 5.13019 -0.004932 -0.018879 -0.001307 10.88721 1.41896 4.19164 0.004932 -0.018879 0.001307 20.29237 1.43810 8.83360 -0.006036 -0.004820 -0.012431 18.33347 1.43810 0.38248 0.006036 -0.004820 0.012431 8.46117 6.55508 0.43536 0.006036 0.004820 0.012431 10.42007 6.55508 8.88648 -0.006036 0.004820 -0.012431 21.14134 2.91480 1.37418 -0.016035 0.002653 0.009406 17.48450 2.91480 7.84190 0.016035 0.002653 -0.009406 7.61221 5.07838 7.89477 0.016035 -0.002653 -0.009406 11.26904 5.07838 1.42706 -0.016035 -0.002653 0.009406 22.69265 5.35418 4.85916 -0.008489 0.003310 -0.008737 15.93319 5.35418 4.35692 0.008489 0.003310 0.008737 6.06089 2.63900 4.40980 0.008489 -0.003310 0.008737 12.82035 2.63900 4.91204 -0.008489 -0.003310 -0.008737 3.39906 2.67603 0.11346 0.036335 -0.005259 0.001762 15.48219 2.67603 9.20838 -0.036335 -0.005259 -0.001762 25.35449 5.31714 9.15550 -0.036335 0.005259 -0.001762 13.27135 5.31714 0.06058 0.036335 0.005259 0.001762 0.72038 0.00000 1.95009 -0.026612 0.000000 -0.006424 18.16087 0.00000 7.37174 0.026612 0.000000 0.006424 9.97204 0.00000 6.61661 0.000041 0.000000 0.003535 8.90920 0.00000 2.70522 -0.000041 0.000000 -0.003535 3.58692 2.75522 6.07023 0.009262 -0.025117 0.006728 15.29433 2.75522 3.25160 -0.009262 -0.025117 -0.006728 25.16663 5.23795 3.19873 -0.009262 0.025117 -0.006728 13.45921 5.23795 6.01735 0.009262 0.025117 0.006728 20.26460 5.81029 1.50820 0.000985 0.011979 -0.001995 18.36124 5.81029 7.70788 -0.000985 0.011979 0.001995 8.48894 2.18288 7.76076 -0.000985 -0.011979 0.001995 10.39230 2.18288 1.56108 0.000985 -0.011979 -0.001995 19.74608 2.24232 6.14088 -0.001710 -0.006526 -0.000701 18.87976 2.24232 3.07520 0.001710 -0.006526 0.000701 9.00746 5.75086 3.12807 0.001710 0.006526 0.000701 9.87379 5.75086 6.19376 -0.001710 0.006526 -0.000701 3.59797 2.98412 3.15983 0.003929 -0.003147 0.008692 15.28328 2.98412 6.16200 -0.003929 -0.003147 -0.008692 25.15557 5.00905 6.10913 -0.003929 0.003147 -0.008692 13.47027 5.00905 3.10695 0.003929 0.003147 0.008692 12.23128 0.00000 7.92235 -0.019389 0.000000 -0.021752 6.64997 0.00000 1.39948 0.019389 0.000000 0.021752 1.68551 0.00000 2.14085 -0.006828 0.000000 0.009858 17.19573 0.00000 7.18098 0.006828 0.000000 -0.009858 0.27115 0.00000 2.81175 0.011383 0.000000 0.011002 18.61009 0.00000 6.51009 -0.011383 0.000000 -0.011002 10.88174 0.00000 7.02896 0.029746 0.000000 0.004901 7.99951 0.00000 2.29287 -0.029746 0.000000 -0.004901 9.36753 0.00000 7.37713 0.003200 0.000000 0.013576 9.51372 0.00000 1.94471 -0.003200 0.000000 -0.013576 4.21835 2.45056 6.79276 -0.003008 -0.004679 0.005098 14.66290 2.45056 2.52908 0.003008 -0.004679 -0.005098 24.53520 5.54261 2.47620 0.003008 0.004679 -0.005098 14.09064 5.54261 6.73988 -0.003008 0.004679 0.005098 3.07404 1.94251 5.82063 0.010083 0.011426 0.004562 15.80721 1.94251 3.50121 -0.010083 0.011426 -0.004562 25.67951 6.05066 3.44833 -0.010083 -0.011426 -0.004562 12.94633 6.05066 5.76775 0.010083 -0.011426 0.004562 21.13170 5.74707 1.04069 0.010125 0.003465 0.006470 17.49414 5.74707 8.17539 -0.010125 0.003465 -0.006470 7.62185 2.24611 8.22827 -0.010125 -0.003465 -0.006470 11.25940 2.24611 1.09356 0.010125 -0.003465 0.006470 20.49705 6.25853 2.35847 -0.010366 -0.005884 0.002509 18.12879 6.25853 6.85761 0.010366 -0.005884 -0.002509 8.25649 1.73464 6.91049 0.010366 0.005884 -0.002509 10.62476 1.73464 2.41134 -0.010366 0.005884 0.002509 20.36321 2.28222 5.38590 -0.007006 0.005750 -0.005406 18.26263 2.28222 3.83018 0.007006 0.005750 0.005406 8.39034 5.71095 3.88305 0.007006 -0.005750 0.005406 10.49091 5.71095 5.43878 -0.007006 -0.005750 -0.005406 20.17022 1.69519 6.83910 0.016192 -0.006093 -0.015510 18.45562 1.69519 2.37698 -0.016192 -0.006093 0.015510 8.58332 6.29798 2.42986 -0.016192 0.006093 0.015510 10.29792 6.29798 6.89197 0.016192 0.006093 -0.015510 3.68647 2.00179 3.07536 -0.006632 0.003156 0.006783 15.19477 2.00179 6.24647 0.006632 0.003156 -0.006783 25.06707 5.99138 6.19359 0.006632 -0.003156 -0.006783 13.55877 5.99138 3.02249 -0.006632 -0.003156 0.006783 22.49870 3.18912 2.58191 0.004176 0.002127 0.001513 16.12714 3.18912 6.63417 -0.004176 0.002127 -0.001513 6.25485 4.80405 6.68705 -0.004176 -0.002127 -0.001513 12.62640 4.80405 2.63478 0.004176 -0.002127 0.001513 13.17837 0.00000 7.62352 0.007015 0.000000 -0.014071 5.70287 0.00000 1.69832 -0.007015 0.000000 0.014071 12.21267 0.00000 8.90413 -0.011480 0.000000 -0.007156 6.66858 0.00000 0.41770 0.011480 0.000000 0.007156 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2049742314 eV energy without entropy= -689.2049742314 energy(sigma->0) = -689.20497423 d Force = 0.1070970E-02[ 0.564E-03, 0.158E-02] d Energy = 0.1111087E-02-0.401E-04 d Force = 0.2548765E+00[ 0.255E+00, 0.255E+00] d Ewald = 0.7623163E+00-0.507E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001111 1 .order -0.001071 -0.001577 -0.000565 (g-gl).g = 0.490E-02 g.g = 0.412E-02 gl.gl = 0.515E-02 g(Force) = 0.397E-02 g(Stress)= 0.150E-03 ortho = 0.224E-03 gamma = 0.95224 trial = 0.36403 opt step = 0.51594 (harmonic = 0.56730) maximal distance =0.00338629 next E = -689.205095 (d E = -0.00123) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1331710E-03 (-0.5841857E-02) number of electron 559.9999918 magnetization augmentation part 35.1102114 magnetization free energy = -0.676477372728E+03 energy without entropy= -0.676477372728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1092516E-03 (-0.1340827E-03) number of electron 559.9999918 magnetization augmentation part 35.1108342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0239 1.0239 free energy = -0.676477481979E+03 energy without entropy= -0.676477481979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.8633368E-05 (-0.2945536E-05) number of electron 559.9999918 magnetization augmentation part 35.1108342 magnetization free energy = -0.676477473346E+03 energy without entropy= -0.676477473346E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2498 2 -35.2498 3 -34.9072 4 -34.9072 5 -34.8086 6 -34.8086 7 -34.8086 8 -34.8086 9 -38.9012 10 -38.9480 11 -38.8309 12 -38.8309 13 -38.8332 14 -38.8332 15 -38.8332 16 -38.8332 17 -95.0104 18 -95.0104 19 -95.0104 20 -95.0104 21 -94.6960 22 -94.6960 23 -94.6960 24 -94.6960 25 -93.7503 26 -93.7503 27 -93.2035 28 -93.2035 29 -93.0775 30 -93.0775 31 -93.0775 32 -93.0775 33 -74.2766 34 -74.2766 35 -74.2766 36 -74.2766 37 -74.5282 38 -74.5282 39 -74.5282 40 -74.5282 41 -74.4836 42 -74.4836 43 -74.4836 44 -74.4836 45 -74.6893 46 -74.6893 47 -74.6893 48 -74.6893 49 -74.4257 50 -74.4257 51 -74.4257 52 -74.4257 53 -74.3648 54 -74.3648 55 -74.3648 56 -74.3648 57 -74.6023 58 -74.6023 59 -74.6023 60 -74.6023 61 -74.0327 62 -74.0327 63 -74.0327 64 -74.0327 65 -75.0181 66 -75.0181 67 -74.6942 68 -74.6942 69 -74.9243 70 -74.9243 71 -74.9243 72 -74.9243 73 -74.7193 74 -74.7193 75 -74.7193 76 -74.7193 77 -75.2386 78 -75.2386 79 -75.2386 80 -75.2386 81 -74.9321 82 -74.9321 83 -74.9321 84 -74.9321 85 -74.9019 86 -74.9019 87 -38.5149 88 -38.5149 89 -38.9304 90 -38.9304 91 -37.8451 92 -37.8451 93 -38.7763 94 -38.7763 95 -38.0560 96 -38.0561 97 -38.0560 98 -38.0561 99 -38.3854 100 -38.3855 101 -38.3854 102 -38.3855 103 -38.1426 104 -38.1427 105 -38.1426 106 -38.1427 107 -38.3206 108 -38.3206 109 -38.3206 110 -38.3206 111 -38.9299 112 -38.9300 113 -38.9299 114 -38.9300 115 -38.7327 116 -38.7327 117 -38.7327 118 -38.7327 119 -38.4277 120 -38.4277 121 -38.4277 122 -38.4277 123 -38.2332 124 -38.2332 125 -38.2332 126 -38.2332 127 -38.4081 128 -38.4081 129 -38.5362 130 -38.5362 E-fermi : -0.0338 XC(G=0): -8.6716 alpha+bet : -7.9223 Fermi energy: -0.0337823551 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9747 2.00000 2 -27.9747 2.00000 3 -27.6499 2.00000 4 -27.6498 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5400 2.00000 8 -27.5399 2.00000 9 -23.4634 2.00000 10 -23.4539 2.00000 11 -23.3961 2.00000 12 -23.3930 2.00000 13 -23.1346 2.00000 14 -23.1290 2.00000 15 -23.0749 2.00000 16 -23.0700 2.00000 17 -19.9929 2.00000 18 -19.9582 2.00000 19 -19.9338 2.00000 20 -19.8944 2.00000 21 -19.7754 2.00000 22 -19.7511 2.00000 23 -19.7243 2.00000 24 -19.7230 2.00000 25 -19.6826 2.00000 26 -19.6564 2.00000 27 -19.6248 2.00000 28 -19.6230 2.00000 29 -19.5527 2.00000 30 -19.5456 2.00000 31 -19.5390 2.00000 32 -19.5334 2.00000 33 -19.5334 2.00000 34 -19.5158 2.00000 35 -19.4838 2.00000 36 -19.4750 2.00000 37 -19.3023 2.00000 38 -19.2689 2.00000 39 -19.2223 2.00000 40 -19.2219 2.00000 41 -19.2190 2.00000 42 -19.2105 2.00000 43 -19.1816 2.00000 44 -19.1784 2.00000 45 -19.1752 2.00000 46 -19.1662 2.00000 47 -19.1178 2.00000 48 -19.1028 2.00000 49 -19.0940 2.00000 50 -19.0516 2.00000 51 -18.9740 2.00000 52 -18.9366 2.00000 53 -18.9337 2.00000 54 -18.9256 2.00000 55 -18.8860 2.00000 56 -18.8715 2.00000 57 -18.8693 2.00000 58 -18.8655 2.00000 59 -18.8390 2.00000 60 -18.8193 2.00000 61 -18.7829 2.00000 62 -18.7593 2.00000 63 -13.4264 2.00000 64 -13.4249 2.00000 65 -12.8562 2.00000 66 -12.8504 2.00000 67 -12.7958 2.00000 68 -12.7926 2.00000 69 -12.7151 2.00000 70 -12.7126 2.00000 71 -11.4879 2.00000 72 -11.4877 2.00000 73 -11.4815 2.00000 74 -11.4791 2.00000 75 -11.4490 2.00000 76 -11.4490 2.00000 77 -11.1870 2.00000 78 -11.1825 2.00000 79 -11.1621 2.00000 80 -11.1572 2.00000 81 -11.1539 2.00000 82 -11.1520 2.00000 83 -11.1286 2.00000 84 -11.1224 2.00000 85 -11.0970 2.00000 86 -11.0927 2.00000 87 -11.0661 2.00000 88 -11.0623 2.00000 89 -11.0439 2.00000 90 -11.0391 2.00000 91 -11.0370 2.00000 92 -11.0366 2.00000 93 -11.0271 2.00000 94 -11.0253 2.00000 95 -9.4762 2.00000 96 -9.3016 2.00000 97 -9.2739 2.00000 98 -9.0981 2.00000 99 -9.0717 2.00000 100 -8.8285 2.00000 101 -8.8227 2.00000 102 -8.6723 2.00000 103 -8.0637 2.00000 104 -7.8999 2.00000 105 -7.8585 2.00000 106 -7.7117 2.00000 107 -7.7069 2.00000 108 -7.6759 2.00000 109 -7.6221 2.00000 110 -7.5879 2.00000 111 -7.5784 2.00000 112 -7.5144 2.00000 113 -7.4734 2.00000 114 -7.4438 2.00000 115 -7.4301 2.00000 116 -7.4267 2.00000 117 -7.3937 2.00000 118 -7.3323 2.00000 119 -7.3161 2.00000 120 -7.2867 2.00000 121 -7.2639 2.00000 122 -7.1881 2.00000 123 -7.1780 2.00000 124 -7.0613 2.00000 125 -7.0207 2.00000 126 -6.9747 2.00000 127 -6.9692 2.00000 128 -6.8575 2.00000 129 -6.7880 2.00000 130 -6.7469 2.00000 131 -6.6483 2.00000 132 -6.6469 2.00000 133 -6.6362 2.00000 134 -6.5969 2.00000 135 -6.5669 2.00000 136 -6.5183 2.00000 137 -6.3801 2.00000 138 -6.3693 2.00000 139 -6.3504 2.00000 140 -6.2405 2.00000 141 -6.2154 2.00000 142 -6.2108 2.00000 143 -6.0937 2.00000 144 -6.0831 2.00000 145 -5.9433 2.00000 146 -5.9428 2.00000 147 -5.7528 2.00000 148 -5.7102 2.00000 149 -5.3419 2.00000 150 -5.3024 2.00000 151 -5.1694 2.00000 152 -5.1461 2.00000 153 -4.9340 2.00000 154 -4.8578 2.00000 155 -4.8544 2.00000 156 -4.8433 2.00000 157 -4.7733 2.00000 158 -4.6716 2.00000 159 -4.6030 2.00000 160 -4.5828 2.00000 161 -4.5705 2.00000 162 -4.5012 2.00000 163 -4.4460 2.00000 164 -4.4131 2.00000 165 -4.3410 2.00000 166 -4.3002 2.00000 167 -4.1454 2.00000 168 -4.1337 2.00000 169 -3.8214 2.00000 170 -3.7571 2.00000 171 -3.7403 2.00000 172 -3.6950 2.00000 173 -3.6467 2.00000 174 -3.6041 2.00000 175 -3.5420 2.00000 176 -3.5036 2.00000 177 -3.4878 2.00000 178 -3.4572 2.00000 179 -3.4195 2.00000 180 -3.3635 2.00000 181 -3.2808 2.00000 182 -3.2611 2.00000 183 -3.2563 2.00000 184 -3.2440 2.00000 185 -3.2128 2.00000 186 -3.1887 2.00000 187 -3.1784 2.00000 188 -3.1416 2.00000 189 -3.1370 2.00000 190 -3.1051 2.00000 191 -3.0630 2.00000 192 -2.9975 2.00000 193 -2.9811 2.00000 194 -2.9732 2.00000 195 -2.9156 2.00000 196 -2.8639 2.00000 197 -2.8419 2.00000 198 -2.8344 2.00000 199 -2.8273 2.00000 200 -2.7610 2.00000 201 -2.7519 2.00000 202 -2.6891 2.00000 203 -2.5898 2.00000 204 -2.5801 2.00000 205 -2.5636 2.00000 206 -2.5384 2.00000 207 -2.5310 2.00000 208 -2.5058 2.00000 209 -2.4120 2.00000 210 -2.3914 2.00000 211 -2.3272 2.00000 212 -2.2844 2.00000 213 -2.2743 2.00000 214 -2.2458 2.00000 215 -2.2224 2.00000 216 -2.2152 2.00000 217 -2.1537 2.00000 218 -2.1297 2.00000 219 -2.0796 2.00000 220 -2.0018 2.00000 221 -1.9766 2.00000 222 -1.9526 2.00000 223 -1.9158 2.00000 224 -1.7664 2.00000 225 -1.7664 2.00000 226 -1.7647 2.00000 227 -1.7342 2.00000 228 -1.6927 2.00000 229 -1.5834 2.00000 230 -1.5720 2.00000 231 -1.5442 2.00000 232 -1.5379 2.00000 233 -1.4999 2.00000 234 -1.4899 2.00000 235 -1.4081 2.00000 236 -1.3833 2.00000 237 -1.3238 2.00000 238 -1.2817 2.00000 239 -1.2626 2.00000 240 -1.2197 2.00000 241 -1.2088 2.00000 242 -1.1875 2.00000 243 -1.1820 2.00000 244 -1.1804 2.00000 245 -1.1403 2.00000 246 -1.0921 2.00000 247 -1.0843 2.00000 248 -1.0571 2.00000 249 -1.0489 2.00000 250 -1.0450 2.00000 251 -1.0355 2.00000 252 -0.9642 2.00000 253 -0.9641 2.00000 254 -0.9639 2.00000 255 -0.9479 2.00000 256 -0.9169 2.00000 257 -0.9042 2.00000 258 -0.8822 2.00000 259 -0.8765 2.00000 260 -0.8680 2.00000 261 -0.8497 2.00000 262 -0.8477 2.00000 263 -0.8370 2.00000 264 -0.8263 2.00000 265 -0.8082 2.00000 266 -0.7995 2.00000 267 -0.7418 2.00000 268 -0.7353 2.00000 269 -0.7127 2.00000 270 -0.7063 2.00000 271 -0.6633 2.00000 272 -0.6456 2.00000 273 -0.6453 2.00000 274 -0.6353 2.00000 275 -0.5698 2.00000 276 -0.5528 2.00000 277 -0.5499 2.00000 278 -0.5445 2.00000 279 -0.3599 2.00000 280 -0.3466 2.00000 281 4.6613 0.00000 282 5.7883 0.00000 283 6.0147 0.00000 284 6.2999 0.00000 285 6.4119 0.00000 286 6.6023 0.00000 287 6.6399 0.00000 288 6.7193 0.00000 289 6.8709 0.00000 290 6.9314 0.00000 291 7.0718 0.00000 292 7.1347 0.00000 293 7.1500 0.00000 294 7.2184 0.00000 295 7.3168 0.00000 296 7.3274 0.00000 297 7.3761 0.00000 298 7.4429 0.00000 299 7.6014 0.00000 300 7.6623 0.00000 301 7.6773 0.00000 302 7.6992 0.00000 303 7.7741 0.00000 304 7.7763 0.00000 305 7.7828 0.00000 306 7.8105 0.00000 307 7.8403 0.00000 308 7.9172 0.00000 309 7.9404 0.00000 310 8.0067 0.00000 311 8.0159 0.00000 312 8.0405 0.00000 313 8.0629 0.00000 314 8.1027 0.00000 315 8.1513 0.00000 316 8.1618 0.00000 317 8.1642 0.00000 318 8.1800 0.00000 319 8.2129 0.00000 320 8.2803 0.00000 321 8.2831 0.00000 322 8.2841 0.00000 323 8.3336 0.00000 324 8.4303 0.00000 325 8.4337 0.00000 326 8.4367 0.00000 327 8.4895 0.00000 328 8.5029 0.00000 329 8.5315 0.00000 330 8.6192 0.00000 331 8.6684 0.00000 332 8.6801 0.00000 333 8.6911 0.00000 334 8.6962 0.00000 335 8.7313 0.00000 336 8.7735 0.00000 337 8.7977 0.00000 338 8.8087 0.00000 339 8.9293 0.00000 340 8.9330 0.00000 341 8.9341 0.00000 342 8.9669 0.00000 343 9.0061 0.00000 344 9.0200 0.00000 345 9.0394 0.00000 346 9.0503 0.00000 347 9.1282 0.00000 348 9.1677 0.00000 349 9.1839 0.00000 350 9.2134 0.00000 351 9.2452 0.00000 352 9.2568 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9747 2.00000 2 -27.9747 2.00000 3 -27.6498 2.00000 4 -27.6498 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5399 2.00000 8 -27.5399 2.00000 9 -23.4626 2.00000 10 -23.4548 2.00000 11 -23.3969 2.00000 12 -23.3921 2.00000 13 -23.1352 2.00000 14 -23.1285 2.00000 15 -23.0743 2.00000 16 -23.0706 2.00000 17 -19.9928 2.00000 18 -19.9585 2.00000 19 -19.9333 2.00000 20 -19.8954 2.00000 21 -19.7728 2.00000 22 -19.7502 2.00000 23 -19.7266 2.00000 24 -19.7238 2.00000 25 -19.6828 2.00000 26 -19.6552 2.00000 27 -19.6260 2.00000 28 -19.6248 2.00000 29 -19.5530 2.00000 30 -19.5448 2.00000 31 -19.5378 2.00000 32 -19.5372 2.00000 33 -19.5287 2.00000 34 -19.5175 2.00000 35 -19.4791 2.00000 36 -19.4787 2.00000 37 -19.2995 2.00000 38 -19.2713 2.00000 39 -19.2259 2.00000 40 -19.2227 2.00000 41 -19.2167 2.00000 42 -19.2127 2.00000 43 -19.1822 2.00000 44 -19.1781 2.00000 45 -19.1725 2.00000 46 -19.1672 2.00000 47 -19.1122 2.00000 48 -19.1092 2.00000 49 -19.0852 2.00000 50 -19.0576 2.00000 51 -18.9734 2.00000 52 -18.9365 2.00000 53 -18.9346 2.00000 54 -18.9259 2.00000 55 -18.8865 2.00000 56 -18.8707 2.00000 57 -18.8684 2.00000 58 -18.8658 2.00000 59 -18.8390 2.00000 60 -18.8193 2.00000 61 -18.7830 2.00000 62 -18.7594 2.00000 63 -13.4257 2.00000 64 -13.4256 2.00000 65 -12.8537 2.00000 66 -12.8531 2.00000 67 -12.7945 2.00000 68 -12.7940 2.00000 69 -12.7139 2.00000 70 -12.7134 2.00000 71 -11.4881 2.00000 72 -11.4877 2.00000 73 -11.4807 2.00000 74 -11.4798 2.00000 75 -11.4491 2.00000 76 -11.4489 2.00000 77 -11.1851 2.00000 78 -11.1849 2.00000 79 -11.1617 2.00000 80 -11.1615 2.00000 81 -11.1507 2.00000 82 -11.1505 2.00000 83 -11.1264 2.00000 84 -11.1262 2.00000 85 -11.0944 2.00000 86 -11.0944 2.00000 87 -11.0642 2.00000 88 -11.0641 2.00000 89 -11.0420 2.00000 90 -11.0416 2.00000 91 -11.0369 2.00000 92 -11.0367 2.00000 93 -11.0261 2.00000 94 -11.0261 2.00000 95 -9.4667 2.00000 96 -9.3258 2.00000 97 -9.2592 2.00000 98 -9.1311 2.00000 99 -9.0135 2.00000 100 -8.8816 2.00000 101 -8.7926 2.00000 102 -8.6764 2.00000 103 -8.0510 2.00000 104 -7.9267 2.00000 105 -7.8600 2.00000 106 -7.7062 2.00000 107 -7.6935 2.00000 108 -7.6720 2.00000 109 -7.6166 2.00000 110 -7.6129 2.00000 111 -7.5506 2.00000 112 -7.5359 2.00000 113 -7.4664 2.00000 114 -7.4306 2.00000 115 -7.4235 2.00000 116 -7.4143 2.00000 117 -7.3757 2.00000 118 -7.3682 2.00000 119 -7.3053 2.00000 120 -7.2966 2.00000 121 -7.2485 2.00000 122 -7.2032 2.00000 123 -7.1521 2.00000 124 -7.0812 2.00000 125 -7.0112 2.00000 126 -7.0017 2.00000 127 -6.9723 2.00000 128 -6.9340 2.00000 129 -6.7369 2.00000 130 -6.7166 2.00000 131 -6.6872 2.00000 132 -6.6453 2.00000 133 -6.6084 2.00000 134 -6.5774 2.00000 135 -6.5534 2.00000 136 -6.5177 2.00000 137 -6.4248 2.00000 138 -6.3606 2.00000 139 -6.3433 2.00000 140 -6.2355 2.00000 141 -6.2259 2.00000 142 -6.2107 2.00000 143 -6.0880 2.00000 144 -6.0858 2.00000 145 -5.9507 2.00000 146 -5.9334 2.00000 147 -5.7432 2.00000 148 -5.7199 2.00000 149 -5.3304 2.00000 150 -5.3093 2.00000 151 -5.1925 2.00000 152 -5.1418 2.00000 153 -4.9049 2.00000 154 -4.8888 2.00000 155 -4.8494 2.00000 156 -4.7907 2.00000 157 -4.7623 2.00000 158 -4.7208 2.00000 159 -4.5948 2.00000 160 -4.5802 2.00000 161 -4.5430 2.00000 162 -4.5258 2.00000 163 -4.4350 2.00000 164 -4.4251 2.00000 165 -4.3290 2.00000 166 -4.3288 2.00000 167 -4.1545 2.00000 168 -4.1286 2.00000 169 -3.8315 2.00000 170 -3.7718 2.00000 171 -3.7181 2.00000 172 -3.6923 2.00000 173 -3.6373 2.00000 174 -3.6073 2.00000 175 -3.5651 2.00000 176 -3.5308 2.00000 177 -3.4692 2.00000 178 -3.4571 2.00000 179 -3.4139 2.00000 180 -3.3864 2.00000 181 -3.2699 2.00000 182 -3.2610 2.00000 183 -3.2353 2.00000 184 -3.2346 2.00000 185 -3.1905 2.00000 186 -3.1808 2.00000 187 -3.1739 2.00000 188 -3.1693 2.00000 189 -3.1329 2.00000 190 -3.1060 2.00000 191 -3.0669 2.00000 192 -2.9873 2.00000 193 -2.9818 2.00000 194 -2.9526 2.00000 195 -2.9273 2.00000 196 -2.8990 2.00000 197 -2.8764 2.00000 198 -2.8371 2.00000 199 -2.8056 2.00000 200 -2.7452 2.00000 201 -2.7135 2.00000 202 -2.7034 2.00000 203 -2.5859 2.00000 204 -2.5707 2.00000 205 -2.5564 2.00000 206 -2.5462 2.00000 207 -2.5262 2.00000 208 -2.5109 2.00000 209 -2.4233 2.00000 210 -2.3874 2.00000 211 -2.3109 2.00000 212 -2.3095 2.00000 213 -2.2538 2.00000 214 -2.2472 2.00000 215 -2.2145 2.00000 216 -2.2037 2.00000 217 -2.1625 2.00000 218 -2.1303 2.00000 219 -2.1199 2.00000 220 -1.9912 2.00000 221 -1.9849 2.00000 222 -1.9452 2.00000 223 -1.9042 2.00000 224 -1.7758 2.00000 225 -1.7742 2.00000 226 -1.7631 2.00000 227 -1.7211 2.00000 228 -1.7116 2.00000 229 -1.5779 2.00000 230 -1.5759 2.00000 231 -1.5331 2.00000 232 -1.5281 2.00000 233 -1.5117 2.00000 234 -1.4580 2.00000 235 -1.4055 2.00000 236 -1.3995 2.00000 237 -1.3284 2.00000 238 -1.2797 2.00000 239 -1.2761 2.00000 240 -1.2128 2.00000 241 -1.2114 2.00000 242 -1.1895 2.00000 243 -1.1777 2.00000 244 -1.1618 2.00000 245 -1.1326 2.00000 246 -1.1102 2.00000 247 -1.1011 2.00000 248 -1.0804 2.00000 249 -1.0424 2.00000 250 -1.0180 2.00000 251 -1.0122 2.00000 252 -1.0022 2.00000 253 -0.9830 2.00000 254 -0.9638 2.00000 255 -0.9304 2.00000 256 -0.9273 2.00000 257 -0.9151 2.00000 258 -0.8955 2.00000 259 -0.8811 2.00000 260 -0.8595 2.00000 261 -0.8544 2.00000 262 -0.8275 2.00000 263 -0.8169 2.00000 264 -0.7935 2.00000 265 -0.7907 2.00000 266 -0.7758 2.00000 267 -0.7710 2.00000 268 -0.7517 2.00000 269 -0.7200 2.00000 270 -0.7185 2.00000 271 -0.6845 2.00000 272 -0.6531 2.00000 273 -0.6513 2.00000 274 -0.6254 2.00000 275 -0.5755 2.00000 276 -0.5632 2.00000 277 -0.5590 2.00000 278 -0.4956 2.00000 279 -0.3679 2.00000 280 -0.3577 2.00000 281 5.0158 0.00000 282 5.1808 0.00000 283 6.1076 0.00000 284 6.2008 0.00000 285 6.4331 0.00000 286 6.6187 0.00000 287 6.6503 0.00000 288 6.7739 0.00000 289 6.9205 0.00000 290 7.0259 0.00000 291 7.1177 0.00000 292 7.2058 0.00000 293 7.2798 0.00000 294 7.3057 0.00000 295 7.3210 0.00000 296 7.3674 0.00000 297 7.3916 0.00000 298 7.5104 0.00000 299 7.5655 0.00000 300 7.5697 0.00000 301 7.6400 0.00000 302 7.6444 0.00000 303 7.7214 0.00000 304 7.7633 0.00000 305 7.7904 0.00000 306 7.7967 0.00000 307 7.8870 0.00000 308 7.9165 0.00000 309 7.9206 0.00000 310 7.9597 0.00000 311 7.9649 0.00000 312 8.0076 0.00000 313 8.0529 0.00000 314 8.0582 0.00000 315 8.0856 0.00000 316 8.1077 0.00000 317 8.1545 0.00000 318 8.2019 0.00000 319 8.2277 0.00000 320 8.2546 0.00000 321 8.3174 0.00000 322 8.3357 0.00000 323 8.3639 0.00000 324 8.4083 0.00000 325 8.4438 0.00000 326 8.4670 0.00000 327 8.4971 0.00000 328 8.5040 0.00000 329 8.5423 0.00000 330 8.5448 0.00000 331 8.5723 0.00000 332 8.6499 0.00000 333 8.6587 0.00000 334 8.7110 0.00000 335 8.7350 0.00000 336 8.7988 0.00000 337 8.8018 0.00000 338 8.8516 0.00000 339 8.8651 0.00000 340 8.9412 0.00000 341 8.9511 0.00000 342 8.9889 0.00000 343 8.9960 0.00000 344 9.0276 0.00000 345 9.0303 0.00000 346 9.0446 0.00000 347 9.1445 0.00000 348 9.1811 0.00000 349 9.2006 0.00000 350 9.2152 0.00000 351 9.2389 0.00000 352 9.2579 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9747 2.00000 2 -27.9747 2.00000 3 -27.6499 2.00000 4 -27.6498 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5400 2.00000 8 -27.5399 2.00000 9 -23.4618 2.00000 10 -23.4556 2.00000 11 -23.3979 2.00000 12 -23.3913 2.00000 13 -23.1357 2.00000 14 -23.1280 2.00000 15 -23.0738 2.00000 16 -23.0712 2.00000 17 -19.9934 2.00000 18 -19.9579 2.00000 19 -19.9335 2.00000 20 -19.8950 2.00000 21 -19.7701 2.00000 22 -19.7506 2.00000 23 -19.7278 2.00000 24 -19.7256 2.00000 25 -19.6833 2.00000 26 -19.6538 2.00000 27 -19.6278 2.00000 28 -19.6257 2.00000 29 -19.5529 2.00000 30 -19.5445 2.00000 31 -19.5419 2.00000 32 -19.5303 2.00000 33 -19.5277 2.00000 34 -19.5207 2.00000 35 -19.4788 2.00000 36 -19.4787 2.00000 37 -19.2957 2.00000 38 -19.2735 2.00000 39 -19.2312 2.00000 40 -19.2253 2.00000 41 -19.2140 2.00000 42 -19.2129 2.00000 43 -19.1831 2.00000 44 -19.1747 2.00000 45 -19.1729 2.00000 46 -19.1684 2.00000 47 -19.1141 2.00000 48 -19.1020 2.00000 49 -19.0806 2.00000 50 -19.0651 2.00000 51 -18.9740 2.00000 52 -18.9358 2.00000 53 -18.9347 2.00000 54 -18.9266 2.00000 55 -18.8870 2.00000 56 -18.8696 2.00000 57 -18.8677 2.00000 58 -18.8665 2.00000 59 -18.8390 2.00000 60 -18.8193 2.00000 61 -18.7832 2.00000 62 -18.7595 2.00000 63 -13.4264 2.00000 64 -13.4249 2.00000 65 -12.8560 2.00000 66 -12.8509 2.00000 67 -12.7951 2.00000 68 -12.7929 2.00000 69 -12.7154 2.00000 70 -12.7120 2.00000 71 -11.4885 2.00000 72 -11.4875 2.00000 73 -11.4806 2.00000 74 -11.4800 2.00000 75 -11.4491 2.00000 76 -11.4488 2.00000 77 -11.1868 2.00000 78 -11.1828 2.00000 79 -11.1617 2.00000 80 -11.1581 2.00000 81 -11.1547 2.00000 82 -11.1515 2.00000 83 -11.1293 2.00000 84 -11.1219 2.00000 85 -11.0966 2.00000 86 -11.0937 2.00000 87 -11.0663 2.00000 88 -11.0619 2.00000 89 -11.0443 2.00000 90 -11.0385 2.00000 91 -11.0374 2.00000 92 -11.0366 2.00000 93 -11.0271 2.00000 94 -11.0253 2.00000 95 -9.4766 2.00000 96 -9.2949 2.00000 97 -9.2638 2.00000 98 -9.1150 2.00000 99 -9.0439 2.00000 100 -8.8668 2.00000 101 -8.8580 2.00000 102 -8.6211 2.00000 103 -8.0555 2.00000 104 -7.9148 2.00000 105 -7.8659 2.00000 106 -7.7246 2.00000 107 -7.7007 2.00000 108 -7.6698 2.00000 109 -7.6192 2.00000 110 -7.6011 2.00000 111 -7.5921 2.00000 112 -7.4784 2.00000 113 -7.4499 2.00000 114 -7.4393 2.00000 115 -7.4376 2.00000 116 -7.4095 2.00000 117 -7.3823 2.00000 118 -7.3422 2.00000 119 -7.2965 2.00000 120 -7.2853 2.00000 121 -7.2472 2.00000 122 -7.2377 2.00000 123 -7.1924 2.00000 124 -7.0842 2.00000 125 -7.0130 2.00000 126 -6.9730 2.00000 127 -6.9695 2.00000 128 -6.8901 2.00000 129 -6.8132 2.00000 130 -6.7550 2.00000 131 -6.6406 2.00000 132 -6.6301 2.00000 133 -6.6053 2.00000 134 -6.5679 2.00000 135 -6.5380 2.00000 136 -6.5299 2.00000 137 -6.4271 2.00000 138 -6.3625 2.00000 139 -6.3591 2.00000 140 -6.2313 2.00000 141 -6.2233 2.00000 142 -6.2034 2.00000 143 -6.0980 2.00000 144 -6.0794 2.00000 145 -5.9608 2.00000 146 -5.9207 2.00000 147 -5.7340 2.00000 148 -5.7300 2.00000 149 -5.3566 2.00000 150 -5.2616 2.00000 151 -5.2168 2.00000 152 -5.1379 2.00000 153 -4.9297 2.00000 154 -4.8940 2.00000 155 -4.8055 2.00000 156 -4.7902 2.00000 157 -4.7769 2.00000 158 -4.6776 2.00000 159 -4.6490 2.00000 160 -4.5694 2.00000 161 -4.5259 2.00000 162 -4.5148 2.00000 163 -4.5052 2.00000 164 -4.3671 2.00000 165 -4.3451 2.00000 166 -4.3358 2.00000 167 -4.1599 2.00000 168 -4.1234 2.00000 169 -3.8466 2.00000 170 -3.7463 2.00000 171 -3.7410 2.00000 172 -3.6866 2.00000 173 -3.6358 2.00000 174 -3.6300 2.00000 175 -3.5311 2.00000 176 -3.5106 2.00000 177 -3.5023 2.00000 178 -3.4261 2.00000 179 -3.4114 2.00000 180 -3.4108 2.00000 181 -3.2975 2.00000 182 -3.2727 2.00000 183 -3.2348 2.00000 184 -3.2294 2.00000 185 -3.2020 2.00000 186 -3.1780 2.00000 187 -3.1629 2.00000 188 -3.1563 2.00000 189 -3.1089 2.00000 190 -3.1028 2.00000 191 -3.0734 2.00000 192 -3.0122 2.00000 193 -2.9962 2.00000 194 -2.9408 2.00000 195 -2.9151 2.00000 196 -2.8876 2.00000 197 -2.8711 2.00000 198 -2.8238 2.00000 199 -2.7908 2.00000 200 -2.7418 2.00000 201 -2.7322 2.00000 202 -2.6834 2.00000 203 -2.5855 2.00000 204 -2.5820 2.00000 205 -2.5620 2.00000 206 -2.5506 2.00000 207 -2.5391 2.00000 208 -2.4935 2.00000 209 -2.4345 2.00000 210 -2.3856 2.00000 211 -2.3322 2.00000 212 -2.2775 2.00000 213 -2.2611 2.00000 214 -2.2510 2.00000 215 -2.2047 2.00000 216 -2.2031 2.00000 217 -2.1928 2.00000 218 -2.1143 2.00000 219 -2.0699 2.00000 220 -2.0160 2.00000 221 -1.9730 2.00000 222 -1.9545 2.00000 223 -1.9192 2.00000 224 -1.7883 2.00000 225 -1.7625 2.00000 226 -1.7624 2.00000 227 -1.7606 2.00000 228 -1.6963 2.00000 229 -1.5844 2.00000 230 -1.5608 2.00000 231 -1.5357 2.00000 232 -1.5189 2.00000 233 -1.5152 2.00000 234 -1.4527 2.00000 235 -1.4047 2.00000 236 -1.3941 2.00000 237 -1.3378 2.00000 238 -1.2760 2.00000 239 -1.2712 2.00000 240 -1.2464 2.00000 241 -1.2233 2.00000 242 -1.1899 2.00000 243 -1.1708 2.00000 244 -1.1682 2.00000 245 -1.1260 2.00000 246 -1.1116 2.00000 247 -1.0698 2.00000 248 -1.0637 2.00000 249 -1.0617 2.00000 250 -1.0369 2.00000 251 -1.0092 2.00000 252 -0.9984 2.00000 253 -0.9672 2.00000 254 -0.9523 2.00000 255 -0.9486 2.00000 256 -0.9122 2.00000 257 -0.9059 2.00000 258 -0.8843 2.00000 259 -0.8830 2.00000 260 -0.8817 2.00000 261 -0.8694 2.00000 262 -0.8448 2.00000 263 -0.8310 2.00000 264 -0.8013 2.00000 265 -0.7824 2.00000 266 -0.7789 2.00000 267 -0.7677 2.00000 268 -0.7235 2.00000 269 -0.7140 2.00000 270 -0.6988 2.00000 271 -0.6834 2.00000 272 -0.6744 2.00000 273 -0.6539 2.00000 274 -0.6253 2.00000 275 -0.5871 2.00000 276 -0.5628 2.00000 277 -0.5602 2.00000 278 -0.4974 2.00000 279 -0.3642 2.00000 280 -0.3511 2.00000 281 5.1995 0.00000 282 5.4063 0.00000 283 5.4446 0.00000 284 5.9888 0.00000 285 6.5586 0.00000 286 6.6563 0.00000 287 6.8687 0.00000 288 6.9381 0.00000 289 6.9760 0.00000 290 7.0910 0.00000 291 7.1248 0.00000 292 7.1517 0.00000 293 7.2857 0.00000 294 7.3633 0.00000 295 7.3774 0.00000 296 7.3828 0.00000 297 7.3990 0.00000 298 7.4469 0.00000 299 7.4515 0.00000 300 7.5477 0.00000 301 7.5906 0.00000 302 7.7372 0.00000 303 7.7504 0.00000 304 7.7713 0.00000 305 7.8066 0.00000 306 7.8448 0.00000 307 7.8603 0.00000 308 7.9071 0.00000 309 7.9090 0.00000 310 7.9554 0.00000 311 7.9900 0.00000 312 8.0006 0.00000 313 8.0317 0.00000 314 8.0570 0.00000 315 8.0820 0.00000 316 8.0897 0.00000 317 8.1382 0.00000 318 8.1546 0.00000 319 8.1847 0.00000 320 8.2536 0.00000 321 8.2541 0.00000 322 8.2735 0.00000 323 8.4035 0.00000 324 8.4072 0.00000 325 8.4387 0.00000 326 8.4693 0.00000 327 8.5020 0.00000 328 8.5146 0.00000 329 8.5666 0.00000 330 8.5817 0.00000 331 8.6435 0.00000 332 8.6991 0.00000 333 8.7051 0.00000 334 8.7371 0.00000 335 8.7494 0.00000 336 8.7796 0.00000 337 8.7973 0.00000 338 8.8058 0.00000 339 8.8272 0.00000 340 8.8542 0.00000 341 8.9115 0.00000 342 8.9161 0.00000 343 8.9337 0.00000 344 9.0356 0.00000 345 9.0629 0.00000 346 9.0658 0.00000 347 9.0747 0.00000 348 9.1039 0.00000 349 9.1467 0.00000 350 9.2036 0.00000 351 9.2444 0.00000 352 9.2461 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9747 2.00000 2 -27.9747 2.00000 3 -27.6499 2.00000 4 -27.6498 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5400 2.00000 8 -27.5399 2.00000 9 -23.4630 2.00000 10 -23.4536 2.00000 11 -23.3959 2.00000 12 -23.3928 2.00000 13 -23.1349 2.00000 14 -23.1294 2.00000 15 -23.0750 2.00000 16 -23.0702 2.00000 17 -20.0012 2.00000 18 -19.9690 2.00000 19 -19.9264 2.00000 20 -19.8837 2.00000 21 -19.7681 2.00000 22 -19.7605 2.00000 23 -19.7210 2.00000 24 -19.7206 2.00000 25 -19.6762 2.00000 26 -19.6616 2.00000 27 -19.6247 2.00000 28 -19.6218 2.00000 29 -19.5645 2.00000 30 -19.5578 2.00000 31 -19.5367 2.00000 32 -19.5364 2.00000 33 -19.5282 2.00000 34 -19.4962 2.00000 35 -19.4828 2.00000 36 -19.4765 2.00000 37 -19.2977 2.00000 38 -19.2679 2.00000 39 -19.2219 2.00000 40 -19.2218 2.00000 41 -19.2172 2.00000 42 -19.2122 2.00000 43 -19.1833 2.00000 44 -19.1803 2.00000 45 -19.1649 2.00000 46 -19.1649 2.00000 47 -19.1133 2.00000 48 -19.1042 2.00000 49 -19.1012 2.00000 50 -19.0563 2.00000 51 -18.9726 2.00000 52 -18.9393 2.00000 53 -18.9349 2.00000 54 -18.9285 2.00000 55 -18.8862 2.00000 56 -18.8713 2.00000 57 -18.8702 2.00000 58 -18.8693 2.00000 59 -18.8382 2.00000 60 -18.8182 2.00000 61 -18.7828 2.00000 62 -18.7593 2.00000 63 -13.4288 2.00000 64 -13.4283 2.00000 65 -12.8582 2.00000 66 -12.8529 2.00000 67 -12.7858 2.00000 68 -12.7847 2.00000 69 -12.7157 2.00000 70 -12.7113 2.00000 71 -11.4889 2.00000 72 -11.4883 2.00000 73 -11.4815 2.00000 74 -11.4796 2.00000 75 -11.4528 2.00000 76 -11.4522 2.00000 77 -11.1870 2.00000 78 -11.1826 2.00000 79 -11.1626 2.00000 80 -11.1576 2.00000 81 -11.1535 2.00000 82 -11.1519 2.00000 83 -11.1304 2.00000 84 -11.1232 2.00000 85 -11.0969 2.00000 86 -11.0925 2.00000 87 -11.0662 2.00000 88 -11.0619 2.00000 89 -11.0429 2.00000 90 -11.0393 2.00000 91 -11.0382 2.00000 92 -11.0371 2.00000 93 -11.0273 2.00000 94 -11.0247 2.00000 95 -9.4357 2.00000 96 -9.2457 2.00000 97 -9.2301 2.00000 98 -9.1029 2.00000 99 -9.0464 2.00000 100 -8.8988 2.00000 101 -8.8944 2.00000 102 -8.7334 2.00000 103 -8.0259 2.00000 104 -7.9539 2.00000 105 -7.9178 2.00000 106 -7.7076 2.00000 107 -7.7019 2.00000 108 -7.6811 2.00000 109 -7.6260 2.00000 110 -7.5807 2.00000 111 -7.5804 2.00000 112 -7.4923 2.00000 113 -7.4848 2.00000 114 -7.4414 2.00000 115 -7.4294 2.00000 116 -7.4119 2.00000 117 -7.3924 2.00000 118 -7.3305 2.00000 119 -7.3008 2.00000 120 -7.2978 2.00000 121 -7.2666 2.00000 122 -7.1788 2.00000 123 -7.1568 2.00000 124 -7.0867 2.00000 125 -7.0478 2.00000 126 -6.9422 2.00000 127 -6.9081 2.00000 128 -6.8927 2.00000 129 -6.7506 2.00000 130 -6.7174 2.00000 131 -6.6930 2.00000 132 -6.6476 2.00000 133 -6.5868 2.00000 134 -6.5819 2.00000 135 -6.5526 2.00000 136 -6.5122 2.00000 137 -6.3971 2.00000 138 -6.3457 2.00000 139 -6.2942 2.00000 140 -6.2774 2.00000 141 -6.2686 2.00000 142 -6.1611 2.00000 143 -6.1399 2.00000 144 -6.1316 2.00000 145 -5.9507 2.00000 146 -5.9320 2.00000 147 -5.7474 2.00000 148 -5.7067 2.00000 149 -5.3496 2.00000 150 -5.2733 2.00000 151 -5.1487 2.00000 152 -5.1251 2.00000 153 -4.9688 2.00000 154 -4.8757 2.00000 155 -4.8198 2.00000 156 -4.8171 2.00000 157 -4.7942 2.00000 158 -4.6591 2.00000 159 -4.6305 2.00000 160 -4.5941 2.00000 161 -4.5645 2.00000 162 -4.5402 2.00000 163 -4.4613 2.00000 164 -4.3627 2.00000 165 -4.3200 2.00000 166 -4.2856 2.00000 167 -4.2332 2.00000 168 -4.2082 2.00000 169 -3.8150 2.00000 170 -3.8031 2.00000 171 -3.7682 2.00000 172 -3.6502 2.00000 173 -3.6063 2.00000 174 -3.5688 2.00000 175 -3.5000 2.00000 176 -3.4719 2.00000 177 -3.4116 2.00000 178 -3.3612 2.00000 179 -3.3584 2.00000 180 -3.3185 2.00000 181 -3.3135 2.00000 182 -3.2624 2.00000 183 -3.2150 2.00000 184 -3.2124 2.00000 185 -3.1900 2.00000 186 -3.1881 2.00000 187 -3.1515 2.00000 188 -3.1492 2.00000 189 -3.1248 2.00000 190 -3.1107 2.00000 191 -3.0790 2.00000 192 -3.0561 2.00000 193 -3.0382 2.00000 194 -2.9767 2.00000 195 -2.9495 2.00000 196 -2.9183 2.00000 197 -2.9029 2.00000 198 -2.8723 2.00000 199 -2.8126 2.00000 200 -2.7846 2.00000 201 -2.7427 2.00000 202 -2.6685 2.00000 203 -2.6369 2.00000 204 -2.6177 2.00000 205 -2.6166 2.00000 206 -2.6078 2.00000 207 -2.5439 2.00000 208 -2.5291 2.00000 209 -2.4074 2.00000 210 -2.3954 2.00000 211 -2.3254 2.00000 212 -2.3002 2.00000 213 -2.2447 2.00000 214 -2.2382 2.00000 215 -2.2009 2.00000 216 -2.1925 2.00000 217 -2.1457 2.00000 218 -2.0202 2.00000 219 -2.0090 2.00000 220 -2.0076 2.00000 221 -1.9705 2.00000 222 -1.9457 2.00000 223 -1.8802 2.00000 224 -1.7902 2.00000 225 -1.7552 2.00000 226 -1.7491 2.00000 227 -1.7392 2.00000 228 -1.7318 2.00000 229 -1.5562 2.00000 230 -1.5517 2.00000 231 -1.5333 2.00000 232 -1.5289 2.00000 233 -1.5144 2.00000 234 -1.4778 2.00000 235 -1.4294 2.00000 236 -1.4077 2.00000 237 -1.3250 2.00000 238 -1.3071 2.00000 239 -1.2723 2.00000 240 -1.2206 2.00000 241 -1.1959 2.00000 242 -1.1823 2.00000 243 -1.1736 2.00000 244 -1.1662 2.00000 245 -1.1435 2.00000 246 -1.1064 2.00000 247 -1.0785 2.00000 248 -1.0570 2.00000 249 -1.0409 2.00000 250 -1.0343 2.00000 251 -0.9994 2.00000 252 -0.9919 2.00000 253 -0.9628 2.00000 254 -0.9528 2.00000 255 -0.9396 2.00000 256 -0.9212 2.00000 257 -0.9091 2.00000 258 -0.9042 2.00000 259 -0.8928 2.00000 260 -0.8869 2.00000 261 -0.8682 2.00000 262 -0.8582 2.00000 263 -0.8448 2.00000 264 -0.8248 2.00000 265 -0.8028 2.00000 266 -0.7979 2.00000 267 -0.7523 2.00000 268 -0.7514 2.00000 269 -0.7324 2.00000 270 -0.7190 2.00000 271 -0.7131 2.00000 272 -0.6557 2.00000 273 -0.6531 2.00000 274 -0.6413 2.00000 275 -0.5768 2.00000 276 -0.5726 2.00000 277 -0.5499 2.00000 278 -0.5435 2.00000 279 -0.3635 2.00000 280 -0.3382 2.00000 281 5.2361 0.00000 282 5.4636 0.00000 283 6.2247 0.00000 284 6.2323 0.00000 285 6.3536 0.00000 286 6.4518 0.00000 287 6.5886 0.00000 288 6.7898 0.00000 289 6.8023 0.00000 290 6.8765 0.00000 291 7.0316 0.00000 292 7.0701 0.00000 293 7.1238 0.00000 294 7.1558 0.00000 295 7.2788 0.00000 296 7.3329 0.00000 297 7.3347 0.00000 298 7.3442 0.00000 299 7.3751 0.00000 300 7.6141 0.00000 301 7.6174 0.00000 302 7.6320 0.00000 303 7.7260 0.00000 304 7.7800 0.00000 305 7.7851 0.00000 306 7.8289 0.00000 307 7.8780 0.00000 308 7.9428 0.00000 309 7.9649 0.00000 310 8.0440 0.00000 311 8.0480 0.00000 312 8.0625 0.00000 313 8.0759 0.00000 314 8.0923 0.00000 315 8.1253 0.00000 316 8.2011 0.00000 317 8.2279 0.00000 318 8.2450 0.00000 319 8.2552 0.00000 320 8.2929 0.00000 321 8.3432 0.00000 322 8.4061 0.00000 323 8.4096 0.00000 324 8.4218 0.00000 325 8.4892 0.00000 326 8.5136 0.00000 327 8.5422 0.00000 328 8.5691 0.00000 329 8.5731 0.00000 330 8.5817 0.00000 331 8.6024 0.00000 332 8.7548 0.00000 333 8.7624 0.00000 334 8.7724 0.00000 335 8.7927 0.00000 336 8.7981 0.00000 337 8.8329 0.00000 338 8.8806 0.00000 339 8.8948 0.00000 340 8.9135 0.00000 341 8.9200 0.00000 342 8.9473 0.00000 343 8.9878 0.00000 344 8.9902 0.00000 345 9.0800 0.00000 346 9.0958 0.00000 347 9.1041 0.00000 348 9.1254 0.00000 349 9.1256 0.00000 350 9.1304 0.00000 351 9.2352 0.00000 352 9.2902 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9747 2.00000 2 -27.9747 2.00000 3 -27.6498 2.00000 4 -27.6498 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5399 2.00000 8 -27.5399 2.00000 9 -23.4623 2.00000 10 -23.4545 2.00000 11 -23.3969 2.00000 12 -23.3920 2.00000 13 -23.1355 2.00000 14 -23.1288 2.00000 15 -23.0745 2.00000 16 -23.0708 2.00000 17 -20.0011 2.00000 18 -19.9693 2.00000 19 -19.9264 2.00000 20 -19.8842 2.00000 21 -19.7656 2.00000 22 -19.7593 2.00000 23 -19.7237 2.00000 24 -19.7226 2.00000 25 -19.6747 2.00000 26 -19.6621 2.00000 27 -19.6255 2.00000 28 -19.6236 2.00000 29 -19.5615 2.00000 30 -19.5595 2.00000 31 -19.5383 2.00000 32 -19.5369 2.00000 33 -19.5250 2.00000 34 -19.5001 2.00000 35 -19.4799 2.00000 36 -19.4767 2.00000 37 -19.2942 2.00000 38 -19.2709 2.00000 39 -19.2258 2.00000 40 -19.2203 2.00000 41 -19.2163 2.00000 42 -19.2137 2.00000 43 -19.1829 2.00000 44 -19.1810 2.00000 45 -19.1657 2.00000 46 -19.1651 2.00000 47 -19.1094 2.00000 48 -19.1087 2.00000 49 -19.0911 2.00000 50 -19.0624 2.00000 51 -18.9739 2.00000 52 -18.9394 2.00000 53 -18.9340 2.00000 54 -18.9288 2.00000 55 -18.8868 2.00000 56 -18.8709 2.00000 57 -18.8708 2.00000 58 -18.8681 2.00000 59 -18.8383 2.00000 60 -18.8185 2.00000 61 -18.7829 2.00000 62 -18.7595 2.00000 63 -13.4287 2.00000 64 -13.4284 2.00000 65 -12.8558 2.00000 66 -12.8554 2.00000 67 -12.7855 2.00000 68 -12.7849 2.00000 69 -12.7134 2.00000 70 -12.7133 2.00000 71 -11.4889 2.00000 72 -11.4886 2.00000 73 -11.4809 2.00000 74 -11.4801 2.00000 75 -11.4526 2.00000 76 -11.4523 2.00000 77 -11.1850 2.00000 78 -11.1850 2.00000 79 -11.1620 2.00000 80 -11.1616 2.00000 81 -11.1508 2.00000 82 -11.1505 2.00000 83 -11.1276 2.00000 84 -11.1275 2.00000 85 -11.0944 2.00000 86 -11.0943 2.00000 87 -11.0640 2.00000 88 -11.0639 2.00000 89 -11.0414 2.00000 90 -11.0411 2.00000 91 -11.0379 2.00000 92 -11.0377 2.00000 93 -11.0260 2.00000 94 -11.0258 2.00000 95 -9.4362 2.00000 96 -9.2447 2.00000 97 -9.2277 2.00000 98 -9.0961 2.00000 99 -9.0491 2.00000 100 -8.9093 2.00000 101 -8.8949 2.00000 102 -8.7292 2.00000 103 -8.0247 2.00000 104 -7.9565 2.00000 105 -7.9158 2.00000 106 -7.7117 2.00000 107 -7.7107 2.00000 108 -7.6621 2.00000 109 -7.6292 2.00000 110 -7.5798 2.00000 111 -7.5591 2.00000 112 -7.5531 2.00000 113 -7.4976 2.00000 114 -7.4305 2.00000 115 -7.4072 2.00000 116 -7.3919 2.00000 117 -7.3699 2.00000 118 -7.3539 2.00000 119 -7.2882 2.00000 120 -7.2859 2.00000 121 -7.2685 2.00000 122 -7.1850 2.00000 123 -7.1707 2.00000 124 -7.0867 2.00000 125 -7.0624 2.00000 126 -6.9337 2.00000 127 -6.8958 2.00000 128 -6.8909 2.00000 129 -6.7587 2.00000 130 -6.7328 2.00000 131 -6.6960 2.00000 132 -6.6746 2.00000 133 -6.5778 2.00000 134 -6.5517 2.00000 135 -6.5463 2.00000 136 -6.5413 2.00000 137 -6.3796 2.00000 138 -6.3086 2.00000 139 -6.3034 2.00000 140 -6.3003 2.00000 141 -6.2643 2.00000 142 -6.1534 2.00000 143 -6.1478 2.00000 144 -6.1400 2.00000 145 -5.9457 2.00000 146 -5.9352 2.00000 147 -5.7356 2.00000 148 -5.7196 2.00000 149 -5.3244 2.00000 150 -5.2833 2.00000 151 -5.1539 2.00000 152 -5.1464 2.00000 153 -4.9238 2.00000 154 -4.9209 2.00000 155 -4.8308 2.00000 156 -4.7958 2.00000 157 -4.7494 2.00000 158 -4.7222 2.00000 159 -4.5971 2.00000 160 -4.5794 2.00000 161 -4.5764 2.00000 162 -4.5501 2.00000 163 -4.4250 2.00000 164 -4.4153 2.00000 165 -4.3192 2.00000 166 -4.2921 2.00000 167 -4.2377 2.00000 168 -4.2030 2.00000 169 -3.8214 2.00000 170 -3.8063 2.00000 171 -3.7591 2.00000 172 -3.6346 2.00000 173 -3.5956 2.00000 174 -3.5912 2.00000 175 -3.5115 2.00000 176 -3.4569 2.00000 177 -3.3934 2.00000 178 -3.3536 2.00000 179 -3.3525 2.00000 180 -3.3464 2.00000 181 -3.3279 2.00000 182 -3.2478 2.00000 183 -3.2301 2.00000 184 -3.2173 2.00000 185 -3.1980 2.00000 186 -3.1783 2.00000 187 -3.1654 2.00000 188 -3.1317 2.00000 189 -3.1164 2.00000 190 -3.1012 2.00000 191 -3.0753 2.00000 192 -3.0548 2.00000 193 -3.0438 2.00000 194 -2.9506 2.00000 195 -2.9481 2.00000 196 -2.9238 2.00000 197 -2.8867 2.00000 198 -2.8620 2.00000 199 -2.7934 2.00000 200 -2.7883 2.00000 201 -2.7439 2.00000 202 -2.7358 2.00000 203 -2.6401 2.00000 204 -2.6354 2.00000 205 -2.6097 2.00000 206 -2.5849 2.00000 207 -2.5471 2.00000 208 -2.5385 2.00000 209 -2.4012 2.00000 210 -2.3694 2.00000 211 -2.3192 2.00000 212 -2.2977 2.00000 213 -2.2566 2.00000 214 -2.2480 2.00000 215 -2.1895 2.00000 216 -2.1776 2.00000 217 -2.1665 2.00000 218 -2.0397 2.00000 219 -2.0356 2.00000 220 -1.9714 2.00000 221 -1.9674 2.00000 222 -1.9478 2.00000 223 -1.8877 2.00000 224 -1.7869 2.00000 225 -1.7655 2.00000 226 -1.7563 2.00000 227 -1.7454 2.00000 228 -1.7350 2.00000 229 -1.5602 2.00000 230 -1.5439 2.00000 231 -1.5369 2.00000 232 -1.5272 2.00000 233 -1.4886 2.00000 234 -1.4742 2.00000 235 -1.4347 2.00000 236 -1.3982 2.00000 237 -1.3296 2.00000 238 -1.3190 2.00000 239 -1.2704 2.00000 240 -1.2173 2.00000 241 -1.1954 2.00000 242 -1.1857 2.00000 243 -1.1734 2.00000 244 -1.1677 2.00000 245 -1.1239 2.00000 246 -1.1235 2.00000 247 -1.0883 2.00000 248 -1.0455 2.00000 249 -1.0441 2.00000 250 -1.0198 2.00000 251 -1.0006 2.00000 252 -0.9980 2.00000 253 -0.9819 2.00000 254 -0.9761 2.00000 255 -0.9517 2.00000 256 -0.9281 2.00000 257 -0.9008 2.00000 258 -0.8885 2.00000 259 -0.8873 2.00000 260 -0.8720 2.00000 261 -0.8598 2.00000 262 -0.8354 2.00000 263 -0.8179 2.00000 264 -0.8173 2.00000 265 -0.8009 2.00000 266 -0.7893 2.00000 267 -0.7866 2.00000 268 -0.7694 2.00000 269 -0.7233 2.00000 270 -0.7201 2.00000 271 -0.7047 2.00000 272 -0.6810 2.00000 273 -0.6499 2.00000 274 -0.6444 2.00000 275 -0.6067 2.00000 276 -0.5759 2.00000 277 -0.5627 2.00000 278 -0.4910 2.00000 279 -0.3635 2.00000 280 -0.3555 2.00000 281 5.4064 0.00000 282 5.6942 0.00000 283 5.8053 0.00000 284 5.8806 0.00000 285 6.4095 0.00000 286 6.4821 0.00000 287 6.6289 0.00000 288 6.7590 0.00000 289 6.7625 0.00000 290 6.9128 0.00000 291 7.0939 0.00000 292 7.1000 0.00000 293 7.1848 0.00000 294 7.2763 0.00000 295 7.3132 0.00000 296 7.3658 0.00000 297 7.3727 0.00000 298 7.4617 0.00000 299 7.5224 0.00000 300 7.5254 0.00000 301 7.5965 0.00000 302 7.6442 0.00000 303 7.6586 0.00000 304 7.7956 0.00000 305 7.8316 0.00000 306 7.8381 0.00000 307 7.9035 0.00000 308 7.9198 0.00000 309 7.9246 0.00000 310 7.9639 0.00000 311 8.0383 0.00000 312 8.0443 0.00000 313 8.0693 0.00000 314 8.1150 0.00000 315 8.1311 0.00000 316 8.1768 0.00000 317 8.2114 0.00000 318 8.2204 0.00000 319 8.2567 0.00000 320 8.2652 0.00000 321 8.3734 0.00000 322 8.3836 0.00000 323 8.4084 0.00000 324 8.4278 0.00000 325 8.4808 0.00000 326 8.4840 0.00000 327 8.5125 0.00000 328 8.5303 0.00000 329 8.5543 0.00000 330 8.5823 0.00000 331 8.6439 0.00000 332 8.6504 0.00000 333 8.6738 0.00000 334 8.7130 0.00000 335 8.7668 0.00000 336 8.8028 0.00000 337 8.8170 0.00000 338 8.8185 0.00000 339 8.8591 0.00000 340 8.9300 0.00000 341 8.9503 0.00000 342 8.9945 0.00000 343 9.0530 0.00000 344 9.0540 0.00000 345 9.1053 0.00000 346 9.1111 0.00000 347 9.1584 0.00000 348 9.1628 0.00000 349 9.1743 0.00000 350 9.1913 0.00000 351 9.1970 0.00000 352 9.2882 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9747 2.00000 2 -27.9747 2.00000 3 -27.6499 2.00000 4 -27.6498 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5400 2.00000 8 -27.5399 2.00000 9 -23.4615 2.00000 10 -23.4552 2.00000 11 -23.3978 2.00000 12 -23.3911 2.00000 13 -23.1361 2.00000 14 -23.1283 2.00000 15 -23.0740 2.00000 16 -23.0714 2.00000 17 -20.0017 2.00000 18 -19.9686 2.00000 19 -19.9268 2.00000 20 -19.8836 2.00000 21 -19.7629 2.00000 22 -19.7603 2.00000 23 -19.7275 2.00000 24 -19.7229 2.00000 25 -19.6713 2.00000 26 -19.6624 2.00000 27 -19.6257 2.00000 28 -19.6251 2.00000 29 -19.5619 2.00000 30 -19.5593 2.00000 31 -19.5417 2.00000 32 -19.5327 2.00000 33 -19.5239 2.00000 34 -19.5038 2.00000 35 -19.4799 2.00000 36 -19.4745 2.00000 37 -19.2902 2.00000 38 -19.2730 2.00000 39 -19.2312 2.00000 40 -19.2221 2.00000 41 -19.2144 2.00000 42 -19.2127 2.00000 43 -19.1843 2.00000 44 -19.1782 2.00000 45 -19.1677 2.00000 46 -19.1654 2.00000 47 -19.1132 2.00000 48 -19.0979 2.00000 49 -19.0885 2.00000 50 -19.0681 2.00000 51 -18.9736 2.00000 52 -18.9394 2.00000 53 -18.9348 2.00000 54 -18.9294 2.00000 55 -18.8875 2.00000 56 -18.8716 2.00000 57 -18.8696 2.00000 58 -18.8675 2.00000 59 -18.8381 2.00000 60 -18.8186 2.00000 61 -18.7830 2.00000 62 -18.7596 2.00000 63 -13.4291 2.00000 64 -13.4280 2.00000 65 -12.8579 2.00000 66 -12.8533 2.00000 67 -12.7865 2.00000 68 -12.7838 2.00000 69 -12.7156 2.00000 70 -12.7111 2.00000 71 -11.4889 2.00000 72 -11.4887 2.00000 73 -11.4823 2.00000 74 -11.4788 2.00000 75 -11.4526 2.00000 76 -11.4524 2.00000 77 -11.1869 2.00000 78 -11.1827 2.00000 79 -11.1622 2.00000 80 -11.1584 2.00000 81 -11.1543 2.00000 82 -11.1514 2.00000 83 -11.1312 2.00000 84 -11.1225 2.00000 85 -11.0965 2.00000 86 -11.0935 2.00000 87 -11.0666 2.00000 88 -11.0614 2.00000 89 -11.0432 2.00000 90 -11.0389 2.00000 91 -11.0388 2.00000 92 -11.0368 2.00000 93 -11.0273 2.00000 94 -11.0245 2.00000 95 -9.4367 2.00000 96 -9.2424 2.00000 97 -9.2251 2.00000 98 -9.0873 2.00000 99 -9.0565 2.00000 100 -8.9104 2.00000 101 -8.9039 2.00000 102 -8.7244 2.00000 103 -8.0271 2.00000 104 -7.9540 2.00000 105 -7.9144 2.00000 106 -7.7276 2.00000 107 -7.6949 2.00000 108 -7.6740 2.00000 109 -7.6252 2.00000 110 -7.5976 2.00000 111 -7.5727 2.00000 112 -7.5005 2.00000 113 -7.4894 2.00000 114 -7.4334 2.00000 115 -7.4289 2.00000 116 -7.3944 2.00000 117 -7.3866 2.00000 118 -7.3103 2.00000 119 -7.2879 2.00000 120 -7.2821 2.00000 121 -7.2774 2.00000 122 -7.1988 2.00000 123 -7.1756 2.00000 124 -7.1049 2.00000 125 -7.0452 2.00000 126 -6.9231 2.00000 127 -6.8901 2.00000 128 -6.8783 2.00000 129 -6.7804 2.00000 130 -6.7586 2.00000 131 -6.6842 2.00000 132 -6.6361 2.00000 133 -6.6177 2.00000 134 -6.6165 2.00000 135 -6.5217 2.00000 136 -6.5019 2.00000 137 -6.3607 2.00000 138 -6.3089 2.00000 139 -6.3064 2.00000 140 -6.2993 2.00000 141 -6.2633 2.00000 142 -6.1794 2.00000 143 -6.1389 2.00000 144 -6.1294 2.00000 145 -5.9610 2.00000 146 -5.9159 2.00000 147 -5.7347 2.00000 148 -5.7272 2.00000 149 -5.3348 2.00000 150 -5.2266 2.00000 151 -5.1947 2.00000 152 -5.1427 2.00000 153 -4.9445 2.00000 154 -4.9137 2.00000 155 -4.8315 2.00000 156 -4.8009 2.00000 157 -4.7808 2.00000 158 -4.6564 2.00000 159 -4.6131 2.00000 160 -4.5741 2.00000 161 -4.5659 2.00000 162 -4.5570 2.00000 163 -4.4653 2.00000 164 -4.4030 2.00000 165 -4.3134 2.00000 166 -4.3004 2.00000 167 -4.2317 2.00000 168 -4.2098 2.00000 169 -3.8143 2.00000 170 -3.8054 2.00000 171 -3.7729 2.00000 172 -3.6298 2.00000 173 -3.6187 2.00000 174 -3.5640 2.00000 175 -3.4891 2.00000 176 -3.4455 2.00000 177 -3.3856 2.00000 178 -3.3800 2.00000 179 -3.3479 2.00000 180 -3.3438 2.00000 181 -3.3213 2.00000 182 -3.2763 2.00000 183 -3.2355 2.00000 184 -3.2127 2.00000 185 -3.1757 2.00000 186 -3.1693 2.00000 187 -3.1636 2.00000 188 -3.1274 2.00000 189 -3.1108 2.00000 190 -3.0983 2.00000 191 -3.0853 2.00000 192 -3.0481 2.00000 193 -3.0424 2.00000 194 -2.9806 2.00000 195 -2.9567 2.00000 196 -2.9484 2.00000 197 -2.8840 2.00000 198 -2.8331 2.00000 199 -2.8069 2.00000 200 -2.7749 2.00000 201 -2.7359 2.00000 202 -2.7222 2.00000 203 -2.6412 2.00000 204 -2.6352 2.00000 205 -2.6190 2.00000 206 -2.5715 2.00000 207 -2.5435 2.00000 208 -2.5307 2.00000 209 -2.4381 2.00000 210 -2.3564 2.00000 211 -2.3094 2.00000 212 -2.2961 2.00000 213 -2.2679 2.00000 214 -2.2448 2.00000 215 -2.1956 2.00000 216 -2.1672 2.00000 217 -2.1661 2.00000 218 -2.0477 2.00000 219 -2.0018 2.00000 220 -2.0003 2.00000 221 -1.9685 2.00000 222 -1.9609 2.00000 223 -1.8914 2.00000 224 -1.7832 2.00000 225 -1.7814 2.00000 226 -1.7596 2.00000 227 -1.7502 2.00000 228 -1.7339 2.00000 229 -1.5564 2.00000 230 -1.5425 2.00000 231 -1.5342 2.00000 232 -1.5256 2.00000 233 -1.4754 2.00000 234 -1.4731 2.00000 235 -1.4259 2.00000 236 -1.3955 2.00000 237 -1.3321 2.00000 238 -1.3087 2.00000 239 -1.2607 2.00000 240 -1.2516 2.00000 241 -1.2137 2.00000 242 -1.2017 2.00000 243 -1.1732 2.00000 244 -1.1700 2.00000 245 -1.1421 2.00000 246 -1.1269 2.00000 247 -1.0694 2.00000 248 -1.0616 2.00000 249 -1.0352 2.00000 250 -1.0102 2.00000 251 -0.9987 2.00000 252 -0.9971 2.00000 253 -0.9518 2.00000 254 -0.9426 2.00000 255 -0.9259 2.00000 256 -0.9143 2.00000 257 -0.9141 2.00000 258 -0.9128 2.00000 259 -0.8894 2.00000 260 -0.8618 2.00000 261 -0.8572 2.00000 262 -0.8569 2.00000 263 -0.8539 2.00000 264 -0.8230 2.00000 265 -0.8116 2.00000 266 -0.7861 2.00000 267 -0.7573 2.00000 268 -0.7497 2.00000 269 -0.7275 2.00000 270 -0.7207 2.00000 271 -0.7054 2.00000 272 -0.6708 2.00000 273 -0.6508 2.00000 274 -0.6476 2.00000 275 -0.6274 2.00000 276 -0.5954 2.00000 277 -0.5546 2.00000 278 -0.4924 2.00000 279 -0.3558 2.00000 280 -0.3525 2.00000 281 5.4939 0.00000 282 5.7160 0.00000 283 5.9556 0.00000 284 6.0019 0.00000 285 6.0564 0.00000 286 6.2225 0.00000 287 6.3725 0.00000 288 6.7155 0.00000 289 6.9999 0.00000 290 7.0143 0.00000 291 7.1698 0.00000 292 7.2213 0.00000 293 7.2468 0.00000 294 7.3067 0.00000 295 7.3359 0.00000 296 7.3841 0.00000 297 7.4063 0.00000 298 7.4083 0.00000 299 7.4604 0.00000 300 7.5779 0.00000 301 7.6175 0.00000 302 7.6645 0.00000 303 7.7719 0.00000 304 7.7836 0.00000 305 7.7927 0.00000 306 7.8569 0.00000 307 7.8937 0.00000 308 7.8968 0.00000 309 7.9243 0.00000 310 7.9939 0.00000 311 8.0106 0.00000 312 8.0676 0.00000 313 8.0762 0.00000 314 8.1278 0.00000 315 8.1369 0.00000 316 8.1526 0.00000 317 8.1609 0.00000 318 8.2409 0.00000 319 8.2426 0.00000 320 8.2772 0.00000 321 8.3036 0.00000 322 8.3423 0.00000 323 8.3911 0.00000 324 8.3962 0.00000 325 8.4171 0.00000 326 8.4399 0.00000 327 8.4740 0.00000 328 8.5540 0.00000 329 8.5739 0.00000 330 8.6052 0.00000 331 8.6216 0.00000 332 8.6664 0.00000 333 8.7189 0.00000 334 8.7690 0.00000 335 8.7821 0.00000 336 8.8050 0.00000 337 8.8056 0.00000 338 8.8612 0.00000 339 8.8800 0.00000 340 8.9071 0.00000 341 8.9166 0.00000 342 8.9280 0.00000 343 8.9373 0.00000 344 9.0579 0.00000 345 9.0629 0.00000 346 9.1122 0.00000 347 9.1810 0.00000 348 9.2206 0.00000 349 9.2342 0.00000 350 9.2512 0.00000 351 9.2712 0.00000 352 9.2712 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.154 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.154 -2.163 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.722 0.000 -0.000 -16.477 0.000 -0.000 -0.001 -0.001 0.000 -16.725 0.001 0.000 -16.480 0.001 -0.001 -0.001 -0.000 0.001 -16.724 -0.000 0.001 -16.479 0.000 0.000 -16.477 0.000 -0.000 -16.228 0.000 -0.000 -0.001 -0.001 0.000 -16.480 0.001 0.000 -16.230 0.001 -0.001 -0.001 -0.000 0.001 -16.479 -0.000 0.001 -16.229 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.225 0.000 0.087 0.012 0.000 -0.075 0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.412 0.000 0.000 -1.383 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.018 0.087 0.000 3.233 0.003 0.000 -1.241 0.007 0.000 0.000 0.034 -0.013 -0.005 -0.025 0.012 0.000 0.003 3.335 0.000 0.007 -1.325 0.000 0.000 -0.017 -0.008 -0.012 0.000 0.000 -1.383 0.000 0.000 1.366 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.075 0.000 -1.241 0.007 0.000 1.258 -0.017 0.000 0.000 -0.027 0.014 0.004 0.025 0.001 0.000 0.007 -1.325 0.000 -0.017 1.327 0.000 0.000 0.013 0.008 0.013 0.000 0.000 0.036 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.017 0.000 -0.027 0.013 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998248 Edisp (eV): -12.72765 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.13955 1161.13955 1161.13955 Ewald -5426.98838 -8342.67651 -7288.87513 0.00000 -0.00000 404.28889 Hartree 5825.02457 3864.18794 4337.16532 -0.00000 -0.00001 271.03461 E(xc) -2509.78487 -2514.32292 -2510.96747 0.00015 0.00002 1.26152 Local -8687.45225 -4021.92890 -5343.65531 0.00178 0.00002 -652.34340 n-local -688.12167 -696.83758 -688.48508 -0.01460 -0.00013 -1.91198 augment 157.18185 170.48994 156.17819 -0.00160 0.00000 -0.62997 Kinetic 10182.84852 10395.12058 10191.23565 0.06252 0.00120 -22.26443 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.84575 -14.94488 -13.59767 -0.00000 0.00000 0.35015 ------------------------------------------------------------------------------------- Total 0.00156 0.22722 0.13804 0.00000 0.00000 -0.21461 in kB 0.00169 0.24480 0.14872 0.00000 0.00000 -0.23121 external pressure = 0.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.10 direct lattice vectors reciprocal lattice vectors 19.744401704 0.000000000 -0.105998734 0.050672184 -0.062553405 0.004641100 9.872200852 7.993169946 -0.052999367 0.000000000 0.125106811 0.000000000 -0.863460793 0.000000000 9.427386305 0.000569743 0.000000000 0.106126122 length of vectors 19.744686232 12.702516459 9.466846206 0.080635839 0.125106811 0.106127651 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.887E-05 0.486E+02 0.126E+03 0.261E-10 -.491E+02 0.570E+00 0.000E+00 0.505E+00 0.184E-02 0.264E-07 0.128E-02 0.127E+03 -.887E-05 -.486E+02 -.126E+03 -.282E-10 0.491E+02 -.570E+00 0.000E+00 -.505E+00 -.184E-02 -.264E-07 -.128E-02 -.133E+03 0.345E-05 0.600E+02 0.133E+03 -.422E-11 -.602E+02 0.627E+00 0.000E+00 0.149E+00 0.472E-02 -.142E-06 -.156E-02 0.133E+03 -.345E-05 -.600E+02 -.133E+03 0.207E-10 0.602E+02 -.627E+00 0.000E+00 -.149E+00 -.472E-02 0.142E-06 0.156E-02 -.347E+02 -.773E+02 -.647E+02 0.342E+02 0.767E+02 0.652E+02 0.493E+00 0.579E+00 -.442E+00 0.379E-02 0.425E-03 0.243E-02 0.347E+02 -.773E+02 0.647E+02 -.342E+02 0.767E+02 -.652E+02 -.493E+00 0.579E+00 0.442E+00 -.379E-02 0.425E-03 -.243E-02 0.347E+02 0.773E+02 0.647E+02 -.342E+02 -.767E+02 -.652E+02 -.493E+00 -.579E+00 0.442E+00 -.379E-02 -.425E-03 -.243E-02 -.347E+02 0.773E+02 -.647E+02 0.342E+02 -.767E+02 0.652E+02 0.493E+00 -.579E+00 -.442E+00 0.379E-02 -.425E-03 0.243E-02 -.700E-12 -.112E-14 -.218E-11 -.149E-11 -.799E-12 -.623E-12 -.101E-27 0.000E+00 0.000E+00 0.312E-12 0.103E-11 -.327E-11 0.246E-13 0.103E-12 0.260E-13 -.906E-12 0.112E-11 0.114E-12 -.631E-28 0.000E+00 0.000E+00 0.318E-11 0.106E-11 0.131E-11 -.785E-13 0.599E-14 -.119E-13 0.769E-12 -.512E-12 -.133E-11 -.581E-27 0.000E+00 0.000E+00 -.268E-11 0.825E-12 0.155E-11 -.502E-12 -.359E-12 0.187E-11 0.259E-11 -.125E-12 -.156E-12 0.612E-27 0.000E+00 0.000E+00 -.497E-12 -.907E-12 -.490E-12 -.145E+01 0.117E+01 0.261E+01 0.141E+01 -.103E+01 -.300E+01 0.433E-01 -.103E+00 0.382E+00 -.423E-03 0.223E-03 -.126E-03 0.145E+01 0.117E+01 -.261E+01 -.141E+01 -.103E+01 0.300E+01 -.433E-01 -.103E+00 -.382E+00 0.423E-03 0.223E-03 0.127E-03 0.145E+01 -.117E+01 -.261E+01 -.141E+01 0.103E+01 0.300E+01 -.433E-01 0.103E+00 -.382E+00 0.423E-03 -.223E-03 0.126E-03 -.145E+01 -.117E+01 0.261E+01 0.141E+01 0.103E+01 -.300E+01 0.433E-01 0.103E+00 0.382E+00 -.423E-03 -.223E-03 -.127E-03 -.548E+02 -.941E+00 -.320E+01 0.537E+02 -.817E+00 0.396E+01 0.107E+01 0.176E+01 -.773E+00 0.871E-02 0.359E-02 0.707E-03 0.548E+02 -.941E+00 0.320E+01 -.537E+02 -.817E+00 -.396E+01 -.107E+01 0.176E+01 0.773E+00 -.871E-02 0.359E-02 -.707E-03 0.548E+02 0.941E+00 0.320E+01 -.537E+02 0.817E+00 -.396E+01 -.107E+01 -.176E+01 0.773E+00 -.871E-02 -.359E-02 -.707E-03 -.548E+02 0.941E+00 -.320E+01 0.537E+02 0.817E+00 0.396E+01 0.107E+01 -.176E+01 -.773E+00 0.871E-02 -.359E-02 0.707E-03 0.477E+02 0.220E+01 0.104E+02 -.503E+02 -.915E+00 -.103E+02 0.253E+01 -.125E+01 -.124E+00 -.454E-02 -.334E-02 0.147E-02 -.477E+02 0.220E+01 -.104E+02 0.503E+02 -.915E+00 0.103E+02 -.253E+01 -.125E+01 0.124E+00 0.454E-02 -.334E-02 -.147E-02 -.477E+02 -.220E+01 -.104E+02 0.503E+02 0.915E+00 0.103E+02 -.253E+01 0.125E+01 0.124E+00 0.454E-02 0.334E-02 -.147E-02 0.477E+02 -.220E+01 0.104E+02 -.503E+02 0.915E+00 -.103E+02 0.253E+01 0.125E+01 -.124E+00 -.454E-02 0.334E-02 0.147E-02 0.115E+02 -.396E-05 -.549E+02 -.119E+02 -.911E-11 0.551E+02 0.399E+00 0.000E+00 -.206E+00 0.607E-02 0.106E-06 -.587E-02 -.115E+02 0.396E-05 0.549E+02 0.119E+02 0.164E-10 -.551E+02 -.399E+00 0.000E+00 0.206E+00 -.607E-02 -.106E-06 0.587E-02 0.331E+02 0.132E-05 0.730E+02 -.337E+02 -.110E-10 -.735E+02 0.611E+00 0.000E+00 0.557E+00 0.319E-02 -.222E-07 -.411E-02 -.331E+02 -.132E-05 -.730E+02 0.337E+02 0.167E-10 0.735E+02 -.611E+00 0.000E+00 -.557E+00 -.319E-02 0.222E-07 0.411E-02 0.191E+02 -.788E+02 0.293E+02 -.194E+02 0.790E+02 -.297E+02 0.321E+00 -.122E+00 0.314E+00 0.564E-02 -.187E-02 0.209E-02 -.191E+02 -.788E+02 -.293E+02 0.194E+02 0.790E+02 0.297E+02 -.321E+00 -.122E+00 -.314E+00 -.564E-02 -.187E-02 -.209E-02 -.191E+02 0.788E+02 -.293E+02 0.194E+02 -.790E+02 0.297E+02 -.321E+00 0.122E+00 -.314E+00 -.564E-02 0.187E-02 -.209E-02 0.191E+02 0.788E+02 0.293E+02 -.194E+02 -.790E+02 -.297E+02 0.321E+00 0.122E+00 0.314E+00 0.564E-02 0.187E-02 0.209E-02 0.252E+02 -.218E+03 0.966E+02 -.352E+02 0.254E+03 -.116E+03 0.997E+01 -.357E+02 0.196E+02 0.540E-02 -.966E-03 -.386E-02 -.252E+02 -.218E+03 -.966E+02 0.352E+02 0.254E+03 0.116E+03 -.997E+01 -.357E+02 -.196E+02 -.540E-02 -.966E-03 0.386E-02 -.252E+02 0.218E+03 -.966E+02 0.352E+02 -.254E+03 0.116E+03 -.997E+01 0.357E+02 -.196E+02 -.540E-02 0.966E-03 0.386E-02 0.252E+02 0.218E+03 0.966E+02 -.352E+02 -.254E+03 -.116E+03 0.997E+01 0.357E+02 0.196E+02 0.540E-02 0.966E-03 -.386E-02 0.780E+01 0.225E+03 0.112E+03 -.164E+02 -.261E+03 -.134E+03 0.866E+01 0.362E+02 0.219E+02 0.118E-01 0.793E-02 -.926E-03 -.780E+01 0.225E+03 -.112E+03 0.164E+02 -.261E+03 0.134E+03 -.866E+01 0.362E+02 -.219E+02 -.118E-01 0.793E-02 0.926E-03 -.780E+01 -.225E+03 -.112E+03 0.164E+02 0.261E+03 0.134E+03 -.866E+01 -.362E+02 -.219E+02 -.118E-01 -.793E-02 0.926E-03 0.780E+01 -.225E+03 0.112E+03 -.164E+02 0.261E+03 -.134E+03 0.866E+01 -.362E+02 0.219E+02 0.118E-01 -.793E-02 -.926E-03 0.363E+02 0.402E+01 -.233E+03 -.507E+02 -.502E+01 0.275E+03 0.145E+02 0.992E+00 -.415E+02 0.131E-01 0.364E-02 -.142E-02 -.363E+02 0.402E+01 0.233E+03 0.507E+02 -.502E+01 -.275E+03 -.145E+02 0.992E+00 0.415E+02 -.131E-01 0.364E-02 0.142E-02 -.363E+02 -.402E+01 0.233E+03 0.507E+02 0.502E+01 -.275E+03 -.145E+02 -.992E+00 0.415E+02 -.131E-01 -.364E-02 0.142E-02 0.363E+02 -.402E+01 -.233E+03 -.507E+02 0.502E+01 0.275E+03 0.145E+02 -.992E+00 -.415E+02 0.131E-01 -.364E-02 -.142E-02 -.106E+02 -.202E+03 0.106E+03 0.201E+01 0.236E+03 -.123E+03 0.866E+01 -.339E+02 0.176E+02 0.113E-01 0.486E-02 -.280E-02 0.106E+02 -.202E+03 -.106E+03 -.201E+01 0.236E+03 0.123E+03 -.866E+01 -.339E+02 -.176E+02 -.113E-01 0.486E-02 0.280E-02 0.106E+02 0.202E+03 -.106E+03 -.201E+01 -.236E+03 0.123E+03 -.866E+01 0.339E+02 -.176E+02 -.113E-01 -.486E-02 0.280E-02 -.106E+02 0.202E+03 0.106E+03 0.201E+01 -.236E+03 -.123E+03 0.866E+01 0.339E+02 0.176E+02 0.113E-01 -.486E-02 -.280E-02 0.142E+02 0.195E+03 0.108E+03 -.250E+02 -.227E+03 -.125E+03 0.108E+02 0.324E+02 0.175E+02 0.151E-02 -.313E-02 -.427E-03 -.142E+02 0.195E+03 -.108E+03 0.250E+02 -.227E+03 0.125E+03 -.108E+02 0.324E+02 -.175E+02 -.151E-02 -.313E-02 0.426E-03 -.142E+02 -.195E+03 -.108E+03 0.250E+02 0.227E+03 0.125E+03 -.108E+02 -.324E+02 -.175E+02 -.151E-02 0.313E-02 0.427E-03 0.142E+02 -.195E+03 0.108E+03 -.250E+02 0.227E+03 -.125E+03 0.108E+02 -.324E+02 0.175E+02 0.151E-02 0.313E-02 -.426E-03 0.289E+02 -.261E+01 -.220E+03 -.414E+02 0.348E+01 0.258E+03 0.125E+02 -.855E+00 -.389E+02 0.390E-02 -.510E-02 -.468E-02 -.289E+02 -.261E+01 0.220E+03 0.414E+02 0.348E+01 -.258E+03 -.125E+02 -.855E+00 0.389E+02 -.390E-02 -.510E-02 0.468E-02 -.289E+02 0.261E+01 0.220E+03 0.414E+02 -.348E+01 -.258E+03 -.125E+02 0.855E+00 0.389E+02 -.390E-02 0.510E-02 0.468E-02 0.289E+02 0.261E+01 -.220E+03 -.414E+02 -.348E+01 0.258E+03 0.125E+02 0.855E+00 -.389E+02 0.390E-02 0.510E-02 -.468E-02 -.245E+03 -.502E+02 -.111E+02 0.286E+03 0.569E+02 0.150E+02 -.404E+02 -.661E+01 -.395E+01 -.314E-02 0.536E-02 -.332E-02 0.245E+03 -.502E+02 0.111E+02 -.286E+03 0.569E+02 -.150E+02 0.404E+02 -.661E+01 0.395E+01 0.314E-02 0.536E-02 0.332E-02 0.245E+03 0.502E+02 0.111E+02 -.286E+03 -.569E+02 -.150E+02 0.404E+02 0.661E+01 0.395E+01 0.314E-02 -.536E-02 0.332E-02 -.245E+03 0.502E+02 -.111E+02 0.286E+03 -.569E+02 0.150E+02 -.404E+02 0.661E+01 -.395E+01 -.314E-02 -.536E-02 -.332E-02 -.273E+03 0.183E+02 -.884E+00 0.320E+03 -.198E+02 0.171E+01 -.472E+02 0.147E+01 -.845E+00 0.205E-01 -.406E-02 -.406E-02 0.273E+03 0.183E+02 0.884E+00 -.320E+03 -.198E+02 -.171E+01 0.472E+02 0.147E+01 0.845E+00 -.205E-01 -.406E-02 0.406E-02 0.273E+03 -.183E+02 0.884E+00 -.320E+03 0.198E+02 -.171E+01 0.472E+02 -.147E+01 0.845E+00 -.205E-01 0.406E-02 0.406E-02 -.273E+03 -.183E+02 -.884E+00 0.320E+03 0.198E+02 0.171E+01 -.472E+02 -.147E+01 -.845E+00 0.205E-01 0.406E-02 -.406E-02 -.753E+01 -.735E-06 -.117E+03 -.650E+01 -.401E-11 0.841E+02 0.140E+02 0.000E+00 0.326E+02 0.945E-02 -.345E-06 -.136E-02 0.753E+01 0.735E-06 0.117E+03 0.650E+01 0.982E-11 -.841E+02 -.140E+02 0.000E+00 -.326E+02 -.945E-02 0.345E-06 0.136E-02 -.892E+00 0.350E-05 -.105E+03 -.286E+01 0.560E-11 0.720E+02 0.376E+01 0.000E+00 0.331E+02 0.154E-02 -.108E-06 0.134E-02 0.892E+00 -.350E-05 0.105E+03 0.286E+01 -.884E-11 -.720E+02 -.376E+01 0.000E+00 -.331E+02 -.154E-02 0.108E-06 -.134E-02 0.223E+02 0.529E+02 -.476E+00 -.282E+02 -.204E+02 -.866E+01 0.593E+01 -.325E+02 0.918E+01 -.125E-01 -.866E-03 -.188E-03 -.223E+02 0.529E+02 0.476E+00 0.282E+02 -.204E+02 0.866E+01 -.593E+01 -.325E+02 -.918E+01 0.125E-01 -.868E-03 0.188E-03 -.223E+02 -.529E+02 0.476E+00 0.282E+02 0.204E+02 0.866E+01 -.593E+01 0.325E+02 -.918E+01 0.125E-01 0.866E-03 0.188E-03 0.223E+02 -.529E+02 -.476E+00 -.282E+02 0.204E+02 -.866E+01 0.593E+01 0.325E+02 0.918E+01 -.125E-01 0.868E-03 -.188E-03 0.200E+02 -.108E+03 0.144E+03 -.563E+02 0.102E+03 -.160E+03 0.364E+02 0.608E+01 0.165E+02 -.600E-02 0.268E-02 0.501E-02 -.200E+02 -.108E+03 -.144E+03 0.563E+02 0.102E+03 0.160E+03 -.364E+02 0.608E+01 -.165E+02 0.600E-02 0.268E-02 -.501E-02 -.200E+02 0.108E+03 -.144E+03 0.563E+02 -.102E+03 0.160E+03 -.364E+02 -.608E+01 -.165E+02 0.600E-02 -.268E-02 -.501E-02 0.200E+02 0.108E+03 0.144E+03 -.563E+02 -.102E+03 -.160E+03 0.364E+02 -.608E+01 0.165E+02 -.600E-02 -.268E-02 0.501E-02 0.240E+02 0.112E+03 0.907E+02 -.613E+02 -.101E+03 -.907E+02 0.373E+02 -.112E+02 -.490E-01 0.819E-02 -.705E-02 0.122E-01 -.240E+02 0.112E+03 -.907E+02 0.613E+02 -.101E+03 0.907E+02 -.373E+02 -.112E+02 0.490E-01 -.819E-02 -.705E-02 -.122E-01 -.240E+02 -.112E+03 -.907E+02 0.613E+02 0.101E+03 0.907E+02 -.373E+02 0.112E+02 0.490E-01 -.819E-02 0.705E-02 -.122E-01 0.240E+02 -.112E+03 0.907E+02 -.613E+02 0.101E+03 -.907E+02 0.373E+02 0.112E+02 -.490E-01 0.819E-02 0.705E-02 0.122E-01 -.187E+02 0.338E+02 -.287E+02 0.399E+02 -.117E+02 0.415E+02 -.211E+02 -.222E+02 -.128E+02 0.588E-02 0.164E-02 -.985E-02 0.187E+02 0.338E+02 0.287E+02 -.399E+02 -.117E+02 -.415E+02 0.211E+02 -.222E+02 0.128E+02 -.588E-02 0.164E-02 0.985E-02 0.187E+02 -.338E+02 0.287E+02 -.399E+02 0.117E+02 -.415E+02 0.211E+02 0.222E+02 0.128E+02 -.588E-02 -.164E-02 0.985E-02 -.187E+02 -.338E+02 -.287E+02 0.399E+02 0.117E+02 0.415E+02 -.211E+02 0.222E+02 -.128E+02 0.588E-02 -.164E-02 -.985E-02 0.366E+02 -.895E-05 -.481E+02 -.650E+02 -.255E-11 0.254E+02 0.284E+02 0.000E+00 0.226E+02 -.270E-02 0.344E-06 0.143E-01 -.366E+02 0.895E-05 0.481E+02 0.650E+02 -.568E-11 -.254E+02 -.284E+02 0.000E+00 -.226E+02 0.270E-02 -.344E-06 -.143E-01 -.724E+02 -.763E-05 -.361E+02 0.802E+02 -.871E-12 0.375E+02 -.786E+01 0.000E+00 -.142E+01 0.643E-03 -.844E-07 -.404E-03 0.724E+02 0.763E-05 0.361E+02 -.802E+02 0.181E-11 -.375E+02 0.786E+01 0.000E+00 0.142E+01 -.643E-03 0.844E-07 0.404E-03 0.318E+02 0.283E-06 -.918E+02 -.357E+02 -.144E-11 0.993E+02 0.401E+01 -.339E-20 -.745E+01 0.426E-03 -.105E-06 0.423E-03 -.318E+02 -.283E-06 0.918E+02 0.357E+02 0.233E-11 -.993E+02 -.401E+01 0.339E-20 0.745E+01 -.426E-03 0.105E-06 -.423E-03 -.531E+02 0.465E-06 -.392E+02 0.599E+02 -.405E-12 0.421E+02 -.675E+01 0.424E-21 -.294E+01 0.460E-03 -.219E-07 0.334E-03 0.531E+02 -.465E-06 0.392E+02 -.599E+02 -.908E-12 -.421E+02 0.675E+01 -.424E-21 0.294E+01 -.460E-03 0.219E-07 -.334E-03 0.490E+02 0.177E-05 -.878E+02 -.543E+02 0.187E-11 0.945E+02 0.528E+01 -.847E-21 -.658E+01 0.649E-04 0.763E-07 -.313E-03 -.490E+02 -.177E-05 0.878E+02 0.543E+02 -.834E-12 -.945E+02 -.528E+01 0.847E-21 0.658E+01 -.649E-04 -.763E-07 0.313E-03 -.365E+02 0.277E+02 -.476E+02 0.410E+02 -.297E+02 0.527E+02 -.443E+01 0.196E+01 -.506E+01 -.228E-03 -.339E-03 0.518E-03 0.365E+02 0.277E+02 0.476E+02 -.410E+02 -.297E+02 -.527E+02 0.443E+01 0.196E+01 0.506E+01 0.228E-03 -.339E-03 -.518E-03 0.365E+02 -.277E+02 0.476E+02 -.410E+02 0.297E+02 -.527E+02 0.443E+01 -.196E+01 0.506E+01 0.228E-03 0.339E-03 -.518E-03 -.365E+02 -.277E+02 -.476E+02 0.410E+02 0.297E+02 0.527E+02 -.443E+01 -.196E+01 -.506E+01 -.228E-03 0.339E-03 0.518E-03 0.392E+02 0.658E+02 0.206E+02 -.433E+02 -.720E+02 -.225E+02 0.404E+01 0.614E+01 0.198E+01 0.679E-04 0.332E-03 0.265E-03 -.392E+02 0.658E+02 -.206E+02 0.433E+02 -.720E+02 0.225E+02 -.404E+01 0.614E+01 -.198E+01 -.684E-04 0.332E-03 -.266E-03 -.392E+02 -.658E+02 -.206E+02 0.433E+02 0.720E+02 0.225E+02 -.404E+01 -.614E+01 -.198E+01 -.679E-04 -.332E-03 -.265E-03 0.392E+02 -.658E+02 0.206E+02 -.433E+02 0.720E+02 -.225E+02 0.404E+01 -.614E+01 0.198E+01 0.684E-04 -.332E-03 0.266E-03 -.615E+02 -.176E+02 0.480E+02 0.684E+02 0.172E+02 -.519E+02 -.687E+01 0.526E+00 0.391E+01 0.817E-03 0.320E-03 -.177E-04 0.615E+02 -.176E+02 -.480E+02 -.684E+02 0.172E+02 0.519E+02 0.687E+01 0.526E+00 -.391E+01 -.816E-03 0.319E-03 0.177E-04 0.615E+02 0.176E+02 -.480E+02 -.684E+02 -.172E+02 0.519E+02 0.687E+01 -.526E+00 -.391E+01 -.817E-03 -.320E-03 0.177E-04 -.615E+02 0.176E+02 0.480E+02 0.684E+02 -.172E+02 -.519E+02 -.687E+01 -.526E+00 0.391E+01 0.816E-03 -.319E-03 -.177E-04 -.227E+02 -.461E+02 -.241E+02 0.243E+02 0.497E+02 0.309E+02 -.167E+01 -.359E+01 -.677E+01 0.306E-03 0.525E-03 0.218E-03 0.227E+02 -.461E+02 0.241E+02 -.243E+02 0.497E+02 -.309E+02 0.167E+01 -.359E+01 0.677E+01 -.306E-03 0.525E-03 -.218E-03 0.227E+02 0.461E+02 0.241E+02 -.243E+02 -.497E+02 -.309E+02 0.167E+01 0.359E+01 0.677E+01 -.306E-03 -.525E-03 -.218E-03 -.227E+02 0.461E+02 -.241E+02 0.243E+02 -.497E+02 0.309E+02 -.167E+01 0.359E+01 -.677E+01 0.306E-03 -.525E-03 0.218E-03 -.490E+02 0.233E+02 0.644E+02 0.541E+02 -.230E+02 -.710E+02 -.512E+01 -.400E+00 0.660E+01 0.157E-02 -.882E-03 0.764E-03 0.490E+02 0.233E+02 -.644E+02 -.541E+02 -.230E+02 0.710E+02 0.512E+01 -.400E+00 -.660E+01 -.157E-02 -.881E-03 -.764E-03 0.490E+02 -.233E+02 -.644E+02 -.541E+02 0.230E+02 0.710E+02 0.512E+01 0.400E+00 -.660E+01 -.157E-02 0.882E-03 -.764E-03 -.490E+02 -.233E+02 0.644E+02 0.541E+02 0.230E+02 -.710E+02 -.512E+01 0.400E+00 0.660E+01 0.157E-02 0.881E-03 0.764E-03 -.357E+02 0.548E+02 -.238E+02 0.390E+02 -.593E+02 0.296E+02 -.332E+01 0.451E+01 -.587E+01 0.644E-03 -.346E-03 0.415E-03 0.357E+02 0.548E+02 0.238E+02 -.390E+02 -.593E+02 -.296E+02 0.332E+01 0.451E+01 0.587E+01 -.645E-03 -.346E-03 -.415E-03 0.357E+02 -.548E+02 0.238E+02 -.390E+02 0.593E+02 -.296E+02 0.332E+01 -.451E+01 0.587E+01 -.644E-03 0.346E-03 -.415E-03 -.357E+02 -.548E+02 -.238E+02 0.390E+02 0.593E+02 0.296E+02 -.332E+01 -.451E+01 -.587E+01 0.645E-03 0.346E-03 0.415E-03 -.297E+01 0.800E+02 -.291E+01 0.368E+01 -.877E+02 0.229E+01 -.748E+00 0.764E+01 0.611E+00 0.806E-03 -.387E-03 -.696E-03 0.297E+01 0.800E+02 0.291E+01 -.368E+01 -.877E+02 -.229E+01 0.748E+00 0.764E+01 -.611E+00 -.806E-03 -.387E-03 0.696E-03 0.297E+01 -.800E+02 0.291E+01 -.368E+01 0.877E+02 -.229E+01 0.748E+00 -.764E+01 -.611E+00 -.806E-03 0.387E-03 0.696E-03 -.297E+01 -.800E+02 -.291E+01 0.368E+01 0.877E+02 0.229E+01 -.748E+00 -.764E+01 0.611E+00 0.806E-03 0.387E-03 -.696E-03 0.453E+02 -.102E+02 0.207E+02 -.521E+02 0.119E+02 -.245E+02 0.674E+01 -.174E+01 0.376E+01 0.137E-02 0.269E-03 -.211E-03 -.453E+02 -.102E+02 -.207E+02 0.521E+02 0.119E+02 0.245E+02 -.674E+01 -.174E+01 -.376E+01 -.137E-02 0.269E-03 0.211E-03 -.453E+02 0.102E+02 -.207E+02 0.521E+02 -.119E+02 0.245E+02 -.674E+01 0.174E+01 -.376E+01 -.137E-02 -.269E-03 0.211E-03 0.453E+02 0.102E+02 0.207E+02 -.521E+02 -.119E+02 -.245E+02 0.674E+01 0.174E+01 0.376E+01 0.137E-02 -.269E-03 -.211E-03 -.588E+02 -.572E-05 0.161E+02 0.659E+02 0.990E-12 -.186E+02 -.704E+01 0.000E+00 0.245E+01 0.100E-02 -.763E-08 0.546E-03 0.588E+02 0.572E-05 -.161E+02 -.659E+02 -.887E-12 0.186E+02 0.704E+01 0.000E+00 -.245E+01 -.100E-02 0.763E-08 -.546E-03 0.131E+02 -.109E-05 -.788E+02 -.135E+02 -.700E-13 0.869E+02 0.374E+00 0.000E+00 -.809E+01 0.292E-03 0.794E-07 -.290E-03 -.131E+02 0.109E-05 0.788E+02 0.135E+02 -.147E-11 -.869E+02 -.374E+00 0.000E+00 0.809E+01 -.292E-03 -.794E-07 0.290E-03 ----------------------------------------------------------------------------------------------- -.211E-09 -.146E-09 0.298E-09 -.462E-13 -.307E-12 -.142E-13 -.115E-13 0.124E-13 -.160E-13 0.794E-10 0.280E-10 -.612E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38661 0.00000 3.90520 -0.005070 -0.000000 -0.001061 5.49434 0.00000 5.41618 0.005070 -0.000000 0.001061 2.97354 0.00000 8.73277 -0.001700 -0.000000 -0.001054 15.90740 0.00000 0.58862 0.001700 -0.000000 0.001054 22.87026 4.95720 7.81799 -0.002154 -0.003271 0.001812 15.75508 4.95720 1.39739 0.002154 -0.003271 -0.001812 5.88288 3.03597 1.45039 0.002154 0.003271 -0.001812 12.99806 3.03597 7.87099 -0.002154 0.003271 0.001812 9.44047 0.00000 4.66069 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.50437 3.99658 4.68719 -0.000000 -0.000000 -0.000000 14.37657 3.99658 4.63419 -0.000000 -0.000000 -0.000000 19.56119 4.00137 2.21196 -0.006871 0.014870 0.002527 19.06415 4.00137 7.00343 0.006871 0.014870 -0.002527 9.19195 3.99180 7.05643 0.006871 -0.014870 -0.002527 9.68899 3.99180 2.26495 -0.006871 -0.014870 0.002527 21.20652 5.27753 4.75423 -0.043666 -0.012877 -0.001671 17.41882 5.27753 4.46116 0.043666 -0.012877 0.001671 7.54662 2.71564 4.51416 0.043666 0.012877 0.001671 11.33432 2.71564 4.80723 -0.043666 0.012877 -0.001671 16.95089 2.72642 9.22334 0.017557 0.023704 -0.005035 21.67445 2.72642 -0.00795 -0.017557 0.023704 0.005035 11.80225 5.26675 0.04505 -0.017557 -0.023704 0.005035 7.07869 5.26675 9.27634 0.017557 -0.023704 -0.005035 3.88100 0.00000 2.51696 -0.005493 -0.000000 0.018847 14.99994 0.00000 6.80443 0.005493 -0.000000 -0.018847 2.23932 0.00000 5.67975 -0.006876 -0.000000 0.010039 16.64162 0.00000 3.64164 0.006876 -0.000000 -0.010039 23.24655 6.20421 1.17672 0.006834 0.000783 -0.000728 15.37879 6.20421 8.03867 -0.006834 0.000783 0.000728 5.50659 1.78896 8.09167 -0.006834 -0.000783 0.000728 13.37435 1.78896 1.22972 0.006834 -0.000783 -0.000728 20.34480 3.85476 8.57067 -0.032424 0.003075 -0.012349 18.28054 3.85476 0.64471 0.032424 0.003075 0.012349 8.40834 4.13841 0.69771 0.032424 -0.003075 0.012349 10.47260 4.13841 8.62367 -0.032424 -0.003075 -0.012349 20.79836 4.15091 3.88389 0.007531 -0.001495 -0.003929 17.82698 4.15091 5.33150 -0.007531 -0.001495 0.003929 7.95478 3.84226 5.38450 -0.007531 0.001495 0.003929 10.92616 3.84226 3.93689 0.007531 0.001495 -0.003929 20.62382 5.11403 6.09866 0.004355 0.009287 0.005423 18.00152 5.11403 3.11673 -0.004355 0.009287 -0.005423 8.12932 2.87914 3.16973 -0.004355 -0.009287 -0.005423 10.75162 2.87914 6.15166 0.004355 -0.009287 0.005423 20.75900 6.57408 4.13865 0.011050 0.019130 0.000285 17.86635 6.57408 5.07674 -0.011050 0.019130 -0.000285 7.99415 1.41909 5.12974 -0.011050 -0.019130 -0.000285 10.88679 1.41909 4.19165 0.011050 -0.019130 0.000285 20.29218 1.43805 8.83316 -0.009105 -0.009787 -0.013616 18.33316 1.43805 0.38223 0.009105 -0.009787 0.013616 8.46096 6.55512 0.43523 0.009105 0.009787 0.013616 10.41998 6.55512 8.88615 -0.009105 0.009787 -0.013616 21.14115 2.91489 1.37400 -0.014960 -0.000646 0.004867 17.48419 2.91489 7.84139 0.014960 -0.000646 -0.004867 7.61199 5.07828 7.89439 0.014960 0.000646 -0.004867 11.26895 5.07828 1.42700 -0.014960 0.000646 0.004867 22.69256 5.35405 4.85895 -0.011359 0.004769 -0.008208 15.93278 5.35405 4.35644 0.011359 0.004769 0.008208 6.06058 2.63912 4.40944 0.011359 -0.004769 0.008208 12.82036 2.63912 4.91195 -0.011359 -0.004769 -0.008208 3.39857 2.67615 0.11353 0.061160 -0.008313 0.001707 15.48237 2.67615 9.20786 -0.061160 -0.008313 -0.001707 25.35457 5.31702 9.15486 -0.061160 0.008313 -0.001707 13.27077 5.31702 0.06053 0.061160 0.008313 0.001707 0.72007 0.00000 1.95007 -0.021660 -0.000000 -0.006770 18.16087 0.00000 7.37132 0.021660 -0.000000 0.006770 9.97192 0.00000 6.61630 0.005960 -0.000000 0.002696 8.90902 0.00000 2.70509 -0.005960 -0.000000 -0.002696 3.58743 2.75516 6.07014 0.013301 -0.026417 0.012568 15.29351 2.75516 3.25125 -0.013301 -0.026417 -0.012568 25.16572 5.23801 3.19825 -0.013301 0.026417 -0.012568 13.45963 5.23801 6.01714 0.013301 0.026417 0.012568 20.26469 5.81036 1.50787 -0.005129 0.016399 0.007450 18.36065 5.81036 7.70752 0.005129 0.016399 -0.007450 8.48845 2.18281 7.76052 0.005129 -0.016399 -0.007450 10.39249 2.18281 1.56087 -0.005129 -0.016399 0.007450 19.74555 2.24248 6.14002 0.005464 -0.008944 -0.003228 18.87979 2.24248 3.07537 -0.005464 -0.008944 0.003228 9.00759 5.75069 3.12837 -0.005464 0.008944 0.003228 9.87335 5.75069 6.19302 0.005464 0.008944 -0.003228 3.59778 2.98404 3.16013 -0.001454 -0.007083 0.003840 15.28317 2.98404 6.16125 0.001454 -0.007083 -0.003840 25.15537 5.00913 6.10825 0.001454 0.007083 -0.003840 13.46998 5.00913 3.10714 -0.001454 0.007083 0.003840 12.23133 0.00000 7.92145 -0.021360 -0.000000 -0.012691 6.64961 0.00000 1.39994 0.021360 -0.000000 0.012691 1.68518 0.00000 2.14145 -0.010748 -0.000000 0.008130 17.19576 0.00000 7.17994 0.010748 -0.000000 -0.008130 0.27041 0.00000 2.81143 0.010048 -0.000000 0.013363 18.61053 0.00000 6.50995 -0.010048 -0.000000 -0.013363 10.88193 0.00000 7.02820 0.025315 -0.000000 0.004157 7.99901 0.00000 2.29318 -0.025315 -0.000000 -0.004157 9.36782 0.00000 7.37705 0.000972 -0.000000 0.016293 9.51312 0.00000 1.94433 -0.000972 -0.000000 -0.016293 4.21922 2.45024 6.79252 -0.007363 -0.002094 0.001421 14.66172 2.45024 2.52887 0.007363 -0.002094 -0.001421 24.53393 5.54293 2.47587 0.007363 0.002094 -0.001421 14.09142 5.54293 6.73952 -0.007363 0.002094 0.001421 3.07402 1.94263 5.82110 0.009655 0.010840 0.003269 15.80692 1.94263 3.50029 -0.009655 0.010840 -0.003269 25.67912 6.05054 3.44729 -0.009655 -0.010840 -0.003269 12.94622 6.05054 5.76810 0.009655 -0.010840 0.003269 21.13206 5.74763 1.04116 0.016732 0.002122 0.002079 17.49328 5.74763 8.17423 -0.016732 0.002122 -0.002079 7.62108 2.24554 8.22723 -0.016732 -0.002122 -0.002079 11.25986 2.24554 1.09416 0.016732 -0.002122 0.002079 20.49630 6.25874 2.35845 -0.011574 -0.008720 -0.002011 18.12904 6.25874 6.85694 0.011574 -0.008720 0.002011 8.25684 1.73443 6.90993 0.011574 0.008720 0.002011 10.62410 1.73443 2.41145 -0.011574 0.008720 -0.002011 20.36248 2.28236 5.38474 -0.011113 0.007768 -0.002954 18.26286 2.28236 3.83065 0.011113 0.007768 0.002954 8.39066 5.71081 3.88365 0.011113 -0.007768 0.002954 10.49028 5.71081 5.43774 -0.011113 -0.007768 -0.002954 20.17047 1.69525 6.83772 0.013335 -0.005007 -0.015676 18.45487 1.69525 2.37767 -0.013335 -0.005007 0.015676 8.58267 6.29792 2.43067 -0.013335 0.005007 0.015676 10.29827 6.29792 6.89072 0.013335 0.005007 -0.015676 3.68626 2.00163 3.07566 -0.005690 0.005958 0.007716 15.19468 2.00163 6.24573 0.005690 0.005958 -0.007716 25.06688 5.99154 6.19273 0.005690 -0.005958 -0.007716 13.55846 5.99154 3.02266 -0.005690 -0.005958 0.007716 22.49812 3.18869 2.58188 0.007486 0.002816 0.003155 16.12722 3.18869 6.63351 -0.007486 0.002816 -0.003155 6.25502 4.80448 6.68651 -0.007486 -0.002816 -0.003155 12.62592 4.80448 2.63488 0.007486 -0.002816 0.003155 13.17834 0.00000 7.62279 0.011269 -0.000000 -0.016710 5.70260 0.00000 1.69860 -0.011269 -0.000000 0.016710 12.21288 0.00000 8.90341 -0.013082 -0.000000 -0.014242 6.66807 0.00000 0.41797 0.013082 -0.000000 0.014242 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2051206426 eV energy without entropy= -689.2051206426 energy(sigma->0) = -689.20512064 d Force = 0.1449939E-03[ 0.546E-04, 0.235E-03] d Energy = 0.1464112E-03-0.142E-05 d Force = 0.1061993E+00[ 0.106E+00, 0.106E+00] d Ewald = 0.3180032E+00-0.212E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1048609E-02 (-0.2176743E-01) number of electron 559.9999922 magnetization augmentation part 35.1086834 magnetization free energy = -0.676478530589E+03 energy without entropy= -0.676478530589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4159909E-03 (-0.4893554E-03) number of electron 559.9999922 magnetization augmentation part 35.1090954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9523 0.9523 free energy = -0.676478946580E+03 energy without entropy= -0.676478946580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2252861E-04 (-0.9885181E-05) number of electron 559.9999922 magnetization augmentation part 35.1084936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5117 1.0752 1.9483 free energy = -0.676478924051E+03 energy without entropy= -0.676478924051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1273656E-06 (-0.7059187E-05) number of electron 559.9999922 magnetization augmentation part 35.1084936 magnetization free energy = -0.676478923924E+03 energy without entropy= -0.676478923924E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2499 2 -35.2499 3 -34.9070 4 -34.9070 5 -34.8099 6 -34.8099 7 -34.8099 8 -34.8099 9 -38.8980 10 -38.9457 11 -38.8290 12 -38.8290 13 -38.8326 14 -38.8326 15 -38.8326 16 -38.8326 17 -95.0119 18 -95.0119 19 -95.0119 20 -95.0119 21 -94.6973 22 -94.6973 23 -94.6973 24 -94.6973 25 -93.7514 26 -93.7514 27 -93.2021 28 -93.2021 29 -93.0790 30 -93.0790 31 -93.0790 32 -93.0790 33 -74.2791 34 -74.2791 35 -74.2791 36 -74.2791 37 -74.5297 38 -74.5297 39 -74.5297 40 -74.5297 41 -74.4861 42 -74.4860 43 -74.4861 44 -74.4860 45 -74.6883 46 -74.6883 47 -74.6883 48 -74.6883 49 -74.4246 50 -74.4246 51 -74.4246 52 -74.4246 53 -74.3644 54 -74.3644 55 -74.3644 56 -74.3644 57 -74.6009 58 -74.6009 59 -74.6009 60 -74.6009 61 -74.0319 62 -74.0319 63 -74.0319 64 -74.0319 65 -75.0168 66 -75.0168 67 -74.6914 68 -74.6914 69 -74.9254 70 -74.9254 71 -74.9254 72 -74.9254 73 -74.7187 74 -74.7187 75 -74.7187 76 -74.7187 77 -75.2368 78 -75.2368 79 -75.2368 80 -75.2368 81 -74.9315 82 -74.9315 83 -74.9315 84 -74.9315 85 -74.9034 86 -74.9034 87 -38.5100 88 -38.5100 89 -38.9291 90 -38.9291 91 -37.8380 92 -37.8380 93 -38.7722 94 -38.7722 95 -38.0570 96 -38.0570 97 -38.0570 98 -38.0570 99 -38.3918 100 -38.3918 101 -38.3918 102 -38.3918 103 -38.1385 104 -38.1386 105 -38.1385 106 -38.1386 107 -38.3209 108 -38.3210 109 -38.3209 110 -38.3210 111 -38.9275 112 -38.9275 113 -38.9275 114 -38.9275 115 -38.7334 116 -38.7334 117 -38.7334 118 -38.7334 119 -38.4285 120 -38.4285 121 -38.4285 122 -38.4285 123 -38.2315 124 -38.2315 125 -38.2315 126 -38.2315 127 -38.4052 128 -38.4052 129 -38.5358 130 -38.5358 E-fermi : -0.0355 XC(G=0): -8.6717 alpha+bet : -7.9223 Fermi energy: -0.0354690951 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9748 2.00000 2 -27.9748 2.00000 3 -27.6497 2.00000 4 -27.6497 2.00000 5 -27.5475 2.00000 6 -27.5475 2.00000 7 -27.5412 2.00000 8 -27.5411 2.00000 9 -23.4613 2.00000 10 -23.4519 2.00000 11 -23.3939 2.00000 12 -23.3907 2.00000 13 -23.1303 2.00000 14 -23.1246 2.00000 15 -23.0704 2.00000 16 -23.0655 2.00000 17 -19.9921 2.00000 18 -19.9575 2.00000 19 -19.9325 2.00000 20 -19.8932 2.00000 21 -19.7736 2.00000 22 -19.7493 2.00000 23 -19.7249 2.00000 24 -19.7240 2.00000 25 -19.6806 2.00000 26 -19.6544 2.00000 27 -19.6245 2.00000 28 -19.6228 2.00000 29 -19.5529 2.00000 30 -19.5450 2.00000 31 -19.5414 2.00000 32 -19.5356 2.00000 33 -19.5323 2.00000 34 -19.5152 2.00000 35 -19.4857 2.00000 36 -19.4768 2.00000 37 -19.3012 2.00000 38 -19.2678 2.00000 39 -19.2210 2.00000 40 -19.2206 2.00000 41 -19.2174 2.00000 42 -19.2072 2.00000 43 -19.1828 2.00000 44 -19.1803 2.00000 45 -19.1733 2.00000 46 -19.1681 2.00000 47 -19.1143 2.00000 48 -19.1011 2.00000 49 -19.0901 2.00000 50 -19.0479 2.00000 51 -18.9724 2.00000 52 -18.9342 2.00000 53 -18.9319 2.00000 54 -18.9234 2.00000 55 -18.8861 2.00000 56 -18.8711 2.00000 57 -18.8685 2.00000 58 -18.8648 2.00000 59 -18.8341 2.00000 60 -18.8146 2.00000 61 -18.7780 2.00000 62 -18.7546 2.00000 63 -13.4274 2.00000 64 -13.4259 2.00000 65 -12.8581 2.00000 66 -12.8524 2.00000 67 -12.7947 2.00000 68 -12.7916 2.00000 69 -12.7171 2.00000 70 -12.7147 2.00000 71 -11.4878 2.00000 72 -11.4877 2.00000 73 -11.4815 2.00000 74 -11.4792 2.00000 75 -11.4490 2.00000 76 -11.4490 2.00000 77 -11.1870 2.00000 78 -11.1824 2.00000 79 -11.1621 2.00000 80 -11.1572 2.00000 81 -11.1543 2.00000 82 -11.1521 2.00000 83 -11.1293 2.00000 84 -11.1234 2.00000 85 -11.0980 2.00000 86 -11.0938 2.00000 87 -11.0673 2.00000 88 -11.0635 2.00000 89 -11.0449 2.00000 90 -11.0402 2.00000 91 -11.0380 2.00000 92 -11.0377 2.00000 93 -11.0283 2.00000 94 -11.0264 2.00000 95 -9.4777 2.00000 96 -9.3033 2.00000 97 -9.2752 2.00000 98 -9.0997 2.00000 99 -9.0729 2.00000 100 -8.8297 2.00000 101 -8.8240 2.00000 102 -8.6739 2.00000 103 -8.0603 2.00000 104 -7.8973 2.00000 105 -7.8535 2.00000 106 -7.7095 2.00000 107 -7.7018 2.00000 108 -7.6742 2.00000 109 -7.6197 2.00000 110 -7.5848 2.00000 111 -7.5785 2.00000 112 -7.5117 2.00000 113 -7.4724 2.00000 114 -7.4475 2.00000 115 -7.4250 2.00000 116 -7.4239 2.00000 117 -7.3959 2.00000 118 -7.3329 2.00000 119 -7.3187 2.00000 120 -7.2888 2.00000 121 -7.2635 2.00000 122 -7.1872 2.00000 123 -7.1785 2.00000 124 -7.0605 2.00000 125 -7.0211 2.00000 126 -6.9734 2.00000 127 -6.9691 2.00000 128 -6.8572 2.00000 129 -6.7875 2.00000 130 -6.7464 2.00000 131 -6.6481 2.00000 132 -6.6465 2.00000 133 -6.6362 2.00000 134 -6.5964 2.00000 135 -6.5669 2.00000 136 -6.5187 2.00000 137 -6.3796 2.00000 138 -6.3690 2.00000 139 -6.3493 2.00000 140 -6.2401 2.00000 141 -6.2153 2.00000 142 -6.2095 2.00000 143 -6.0933 2.00000 144 -6.0828 2.00000 145 -5.9436 2.00000 146 -5.9432 2.00000 147 -5.7530 2.00000 148 -5.7104 2.00000 149 -5.3426 2.00000 150 -5.3033 2.00000 151 -5.1701 2.00000 152 -5.1466 2.00000 153 -4.9349 2.00000 154 -4.8587 2.00000 155 -4.8552 2.00000 156 -4.8432 2.00000 157 -4.7744 2.00000 158 -4.6720 2.00000 159 -4.6030 2.00000 160 -4.5824 2.00000 161 -4.5701 2.00000 162 -4.5013 2.00000 163 -4.4462 2.00000 164 -4.4132 2.00000 165 -4.3407 2.00000 166 -4.3000 2.00000 167 -4.1454 2.00000 168 -4.1334 2.00000 169 -3.8219 2.00000 170 -3.7564 2.00000 171 -3.7396 2.00000 172 -3.6951 2.00000 173 -3.6466 2.00000 174 -3.6036 2.00000 175 -3.5408 2.00000 176 -3.5033 2.00000 177 -3.4867 2.00000 178 -3.4563 2.00000 179 -3.4190 2.00000 180 -3.3623 2.00000 181 -3.2798 2.00000 182 -3.2600 2.00000 183 -3.2547 2.00000 184 -3.2428 2.00000 185 -3.2117 2.00000 186 -3.1878 2.00000 187 -3.1783 2.00000 188 -3.1408 2.00000 189 -3.1356 2.00000 190 -3.1037 2.00000 191 -3.0632 2.00000 192 -2.9963 2.00000 193 -2.9805 2.00000 194 -2.9727 2.00000 195 -2.9145 2.00000 196 -2.8631 2.00000 197 -2.8401 2.00000 198 -2.8337 2.00000 199 -2.8270 2.00000 200 -2.7603 2.00000 201 -2.7512 2.00000 202 -2.6884 2.00000 203 -2.5886 2.00000 204 -2.5787 2.00000 205 -2.5625 2.00000 206 -2.5374 2.00000 207 -2.5294 2.00000 208 -2.5048 2.00000 209 -2.4111 2.00000 210 -2.3903 2.00000 211 -2.3266 2.00000 212 -2.2833 2.00000 213 -2.2735 2.00000 214 -2.2446 2.00000 215 -2.2226 2.00000 216 -2.2146 2.00000 217 -2.1533 2.00000 218 -2.1294 2.00000 219 -2.0782 2.00000 220 -2.0024 2.00000 221 -1.9761 2.00000 222 -1.9529 2.00000 223 -1.9152 2.00000 224 -1.7660 2.00000 225 -1.7657 2.00000 226 -1.7641 2.00000 227 -1.7342 2.00000 228 -1.6924 2.00000 229 -1.5838 2.00000 230 -1.5724 2.00000 231 -1.5450 2.00000 232 -1.5375 2.00000 233 -1.5005 2.00000 234 -1.4901 2.00000 235 -1.4070 2.00000 236 -1.3830 2.00000 237 -1.3241 2.00000 238 -1.2809 2.00000 239 -1.2617 2.00000 240 -1.2212 2.00000 241 -1.2097 2.00000 242 -1.1880 2.00000 243 -1.1821 2.00000 244 -1.1818 2.00000 245 -1.1404 2.00000 246 -1.0926 2.00000 247 -1.0835 2.00000 248 -1.0569 2.00000 249 -1.0499 2.00000 250 -1.0450 2.00000 251 -1.0362 2.00000 252 -0.9650 2.00000 253 -0.9644 2.00000 254 -0.9642 2.00000 255 -0.9482 2.00000 256 -0.9172 2.00000 257 -0.9049 2.00000 258 -0.8827 2.00000 259 -0.8762 2.00000 260 -0.8678 2.00000 261 -0.8502 2.00000 262 -0.8485 2.00000 263 -0.8366 2.00000 264 -0.8266 2.00000 265 -0.8090 2.00000 266 -0.8004 2.00000 267 -0.7424 2.00000 268 -0.7362 2.00000 269 -0.7135 2.00000 270 -0.7068 2.00000 271 -0.6631 2.00000 272 -0.6465 2.00000 273 -0.6464 2.00000 274 -0.6349 2.00000 275 -0.5702 2.00000 276 -0.5534 2.00000 277 -0.5499 2.00000 278 -0.5444 2.00000 279 -0.3606 2.00000 280 -0.3473 2.00000 281 4.6612 0.00000 282 5.7891 0.00000 283 6.0144 0.00000 284 6.2991 0.00000 285 6.4116 0.00000 286 6.6022 0.00000 287 6.6408 0.00000 288 6.7202 0.00000 289 6.8704 0.00000 290 6.9313 0.00000 291 7.0717 0.00000 292 7.1356 0.00000 293 7.1476 0.00000 294 7.2178 0.00000 295 7.3161 0.00000 296 7.3261 0.00000 297 7.3763 0.00000 298 7.4412 0.00000 299 7.5994 0.00000 300 7.6629 0.00000 301 7.6771 0.00000 302 7.6979 0.00000 303 7.7743 0.00000 304 7.7748 0.00000 305 7.7792 0.00000 306 7.8096 0.00000 307 7.8387 0.00000 308 7.9151 0.00000 309 7.9395 0.00000 310 8.0047 0.00000 311 8.0144 0.00000 312 8.0384 0.00000 313 8.0615 0.00000 314 8.1018 0.00000 315 8.1499 0.00000 316 8.1599 0.00000 317 8.1614 0.00000 318 8.1783 0.00000 319 8.2108 0.00000 320 8.2781 0.00000 321 8.2812 0.00000 322 8.2820 0.00000 323 8.3310 0.00000 324 8.4285 0.00000 325 8.4310 0.00000 326 8.4341 0.00000 327 8.4863 0.00000 328 8.5011 0.00000 329 8.5299 0.00000 330 8.6181 0.00000 331 8.6657 0.00000 332 8.6758 0.00000 333 8.6904 0.00000 334 8.6941 0.00000 335 8.7305 0.00000 336 8.7715 0.00000 337 8.7957 0.00000 338 8.8056 0.00000 339 8.9276 0.00000 340 8.9310 0.00000 341 8.9322 0.00000 342 8.9645 0.00000 343 9.0042 0.00000 344 9.0160 0.00000 345 9.0358 0.00000 346 9.0484 0.00000 347 9.1262 0.00000 348 9.1645 0.00000 349 9.1824 0.00000 350 9.2113 0.00000 351 9.2427 0.00000 352 9.2558 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9748 2.00000 2 -27.9748 2.00000 3 -27.6497 2.00000 4 -27.6497 2.00000 5 -27.5475 2.00000 6 -27.5475 2.00000 7 -27.5411 2.00000 8 -27.5411 2.00000 9 -23.4605 2.00000 10 -23.4527 2.00000 11 -23.3947 2.00000 12 -23.3899 2.00000 13 -23.1308 2.00000 14 -23.1241 2.00000 15 -23.0698 2.00000 16 -23.0661 2.00000 17 -19.9919 2.00000 18 -19.9578 2.00000 19 -19.9320 2.00000 20 -19.8942 2.00000 21 -19.7708 2.00000 22 -19.7484 2.00000 23 -19.7275 2.00000 24 -19.7246 2.00000 25 -19.6808 2.00000 26 -19.6532 2.00000 27 -19.6258 2.00000 28 -19.6246 2.00000 29 -19.5528 2.00000 30 -19.5455 2.00000 31 -19.5394 2.00000 32 -19.5380 2.00000 33 -19.5291 2.00000 34 -19.5167 2.00000 35 -19.4810 2.00000 36 -19.4805 2.00000 37 -19.2984 2.00000 38 -19.2702 2.00000 39 -19.2247 2.00000 40 -19.2212 2.00000 41 -19.2152 2.00000 42 -19.2095 2.00000 43 -19.1839 2.00000 44 -19.1792 2.00000 45 -19.1708 2.00000 46 -19.1688 2.00000 47 -19.1089 2.00000 48 -19.1074 2.00000 49 -19.0815 2.00000 50 -19.0538 2.00000 51 -18.9717 2.00000 52 -18.9341 2.00000 53 -18.9328 2.00000 54 -18.9237 2.00000 55 -18.8867 2.00000 56 -18.8703 2.00000 57 -18.8676 2.00000 58 -18.8652 2.00000 59 -18.8341 2.00000 60 -18.8146 2.00000 61 -18.7781 2.00000 62 -18.7547 2.00000 63 -13.4266 2.00000 64 -13.4266 2.00000 65 -12.8557 2.00000 66 -12.8550 2.00000 67 -12.7934 2.00000 68 -12.7929 2.00000 69 -12.7160 2.00000 70 -12.7154 2.00000 71 -11.4881 2.00000 72 -11.4877 2.00000 73 -11.4808 2.00000 74 -11.4799 2.00000 75 -11.4491 2.00000 76 -11.4489 2.00000 77 -11.1850 2.00000 78 -11.1848 2.00000 79 -11.1618 2.00000 80 -11.1616 2.00000 81 -11.1508 2.00000 82 -11.1505 2.00000 83 -11.1272 2.00000 84 -11.1271 2.00000 85 -11.0955 2.00000 86 -11.0954 2.00000 87 -11.0653 2.00000 88 -11.0653 2.00000 89 -11.0430 2.00000 90 -11.0426 2.00000 91 -11.0380 2.00000 92 -11.0378 2.00000 93 -11.0272 2.00000 94 -11.0272 2.00000 95 -9.4682 2.00000 96 -9.3276 2.00000 97 -9.2605 2.00000 98 -9.1327 2.00000 99 -9.0146 2.00000 100 -8.8828 2.00000 101 -8.7939 2.00000 102 -8.6780 2.00000 103 -8.0475 2.00000 104 -7.9240 2.00000 105 -7.8551 2.00000 106 -7.7012 2.00000 107 -7.6915 2.00000 108 -7.6702 2.00000 109 -7.6141 2.00000 110 -7.6110 2.00000 111 -7.5493 2.00000 112 -7.5348 2.00000 113 -7.4628 2.00000 114 -7.4304 2.00000 115 -7.4216 2.00000 116 -7.4174 2.00000 117 -7.3744 2.00000 118 -7.3670 2.00000 119 -7.3084 2.00000 120 -7.2999 2.00000 121 -7.2482 2.00000 122 -7.2023 2.00000 123 -7.1523 2.00000 124 -7.0807 2.00000 125 -7.0114 2.00000 126 -7.0011 2.00000 127 -6.9722 2.00000 128 -6.9330 2.00000 129 -6.7364 2.00000 130 -6.7163 2.00000 131 -6.6867 2.00000 132 -6.6449 2.00000 133 -6.6083 2.00000 134 -6.5774 2.00000 135 -6.5532 2.00000 136 -6.5180 2.00000 137 -6.4243 2.00000 138 -6.3595 2.00000 139 -6.3429 2.00000 140 -6.2354 2.00000 141 -6.2256 2.00000 142 -6.2095 2.00000 143 -6.0877 2.00000 144 -6.0855 2.00000 145 -5.9511 2.00000 146 -5.9337 2.00000 147 -5.7434 2.00000 148 -5.7201 2.00000 149 -5.3311 2.00000 150 -5.3102 2.00000 151 -5.1930 2.00000 152 -5.1424 2.00000 153 -4.9057 2.00000 154 -4.8897 2.00000 155 -4.8502 2.00000 156 -4.7914 2.00000 157 -4.7628 2.00000 158 -4.7214 2.00000 159 -4.5945 2.00000 160 -4.5797 2.00000 161 -4.5430 2.00000 162 -4.5258 2.00000 163 -4.4351 2.00000 164 -4.4251 2.00000 165 -4.3287 2.00000 166 -4.3287 2.00000 167 -4.1544 2.00000 168 -4.1284 2.00000 169 -3.8320 2.00000 170 -3.7711 2.00000 171 -3.7174 2.00000 172 -3.6925 2.00000 173 -3.6372 2.00000 174 -3.6068 2.00000 175 -3.5639 2.00000 176 -3.5298 2.00000 177 -3.4689 2.00000 178 -3.4562 2.00000 179 -3.4126 2.00000 180 -3.3854 2.00000 181 -3.2689 2.00000 182 -3.2598 2.00000 183 -3.2339 2.00000 184 -3.2335 2.00000 185 -3.1897 2.00000 186 -3.1797 2.00000 187 -3.1727 2.00000 188 -3.1687 2.00000 189 -3.1323 2.00000 190 -3.1043 2.00000 191 -3.0670 2.00000 192 -2.9869 2.00000 193 -2.9814 2.00000 194 -2.9520 2.00000 195 -2.9262 2.00000 196 -2.8979 2.00000 197 -2.8755 2.00000 198 -2.8352 2.00000 199 -2.8050 2.00000 200 -2.7444 2.00000 201 -2.7130 2.00000 202 -2.7029 2.00000 203 -2.5847 2.00000 204 -2.5693 2.00000 205 -2.5552 2.00000 206 -2.5451 2.00000 207 -2.5250 2.00000 208 -2.5097 2.00000 209 -2.4223 2.00000 210 -2.3863 2.00000 211 -2.3101 2.00000 212 -2.3087 2.00000 213 -2.2528 2.00000 214 -2.2465 2.00000 215 -2.2140 2.00000 216 -2.2035 2.00000 217 -2.1617 2.00000 218 -2.1295 2.00000 219 -2.1196 2.00000 220 -1.9911 2.00000 221 -1.9851 2.00000 222 -1.9457 2.00000 223 -1.9032 2.00000 224 -1.7755 2.00000 225 -1.7738 2.00000 226 -1.7625 2.00000 227 -1.7208 2.00000 228 -1.7115 2.00000 229 -1.5782 2.00000 230 -1.5762 2.00000 231 -1.5334 2.00000 232 -1.5288 2.00000 233 -1.5118 2.00000 234 -1.4581 2.00000 235 -1.4051 2.00000 236 -1.3987 2.00000 237 -1.3283 2.00000 238 -1.2788 2.00000 239 -1.2754 2.00000 240 -1.2140 2.00000 241 -1.2126 2.00000 242 -1.1898 2.00000 243 -1.1790 2.00000 244 -1.1624 2.00000 245 -1.1321 2.00000 246 -1.1104 2.00000 247 -1.1015 2.00000 248 -1.0799 2.00000 249 -1.0427 2.00000 250 -1.0177 2.00000 251 -1.0129 2.00000 252 -1.0031 2.00000 253 -0.9834 2.00000 254 -0.9637 2.00000 255 -0.9308 2.00000 256 -0.9279 2.00000 257 -0.9158 2.00000 258 -0.8961 2.00000 259 -0.8814 2.00000 260 -0.8592 2.00000 261 -0.8545 2.00000 262 -0.8277 2.00000 263 -0.8171 2.00000 264 -0.7946 2.00000 265 -0.7909 2.00000 266 -0.7763 2.00000 267 -0.7717 2.00000 268 -0.7520 2.00000 269 -0.7203 2.00000 270 -0.7195 2.00000 271 -0.6850 2.00000 272 -0.6535 2.00000 273 -0.6520 2.00000 274 -0.6253 2.00000 275 -0.5760 2.00000 276 -0.5636 2.00000 277 -0.5590 2.00000 278 -0.4956 2.00000 279 -0.3687 2.00000 280 -0.3585 2.00000 281 5.0158 0.00000 282 5.1807 0.00000 283 6.1084 0.00000 284 6.2003 0.00000 285 6.4328 0.00000 286 6.6184 0.00000 287 6.6495 0.00000 288 6.7744 0.00000 289 6.9209 0.00000 290 7.0260 0.00000 291 7.1179 0.00000 292 7.2065 0.00000 293 7.2792 0.00000 294 7.3039 0.00000 295 7.3195 0.00000 296 7.3677 0.00000 297 7.3916 0.00000 298 7.5094 0.00000 299 7.5643 0.00000 300 7.5680 0.00000 301 7.6385 0.00000 302 7.6439 0.00000 303 7.7203 0.00000 304 7.7631 0.00000 305 7.7900 0.00000 306 7.7948 0.00000 307 7.8855 0.00000 308 7.9148 0.00000 309 7.9192 0.00000 310 7.9575 0.00000 311 7.9624 0.00000 312 8.0053 0.00000 313 8.0511 0.00000 314 8.0565 0.00000 315 8.0838 0.00000 316 8.1060 0.00000 317 8.1523 0.00000 318 8.2004 0.00000 319 8.2257 0.00000 320 8.2525 0.00000 321 8.3151 0.00000 322 8.3344 0.00000 323 8.3621 0.00000 324 8.4059 0.00000 325 8.4415 0.00000 326 8.4640 0.00000 327 8.4950 0.00000 328 8.5009 0.00000 329 8.5401 0.00000 330 8.5428 0.00000 331 8.5708 0.00000 332 8.6483 0.00000 333 8.6556 0.00000 334 8.7086 0.00000 335 8.7316 0.00000 336 8.7972 0.00000 337 8.7999 0.00000 338 8.8496 0.00000 339 8.8642 0.00000 340 8.9396 0.00000 341 8.9496 0.00000 342 8.9861 0.00000 343 8.9942 0.00000 344 9.0261 0.00000 345 9.0280 0.00000 346 9.0417 0.00000 347 9.1430 0.00000 348 9.1790 0.00000 349 9.1990 0.00000 350 9.2136 0.00000 351 9.2355 0.00000 352 9.2544 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9748 2.00000 2 -27.9748 2.00000 3 -27.6497 2.00000 4 -27.6497 2.00000 5 -27.5475 2.00000 6 -27.5475 2.00000 7 -27.5412 2.00000 8 -27.5411 2.00000 9 -23.4597 2.00000 10 -23.4535 2.00000 11 -23.3956 2.00000 12 -23.3890 2.00000 13 -23.1313 2.00000 14 -23.1236 2.00000 15 -23.0693 2.00000 16 -23.0667 2.00000 17 -19.9925 2.00000 18 -19.9572 2.00000 19 -19.9322 2.00000 20 -19.8938 2.00000 21 -19.7680 2.00000 22 -19.7487 2.00000 23 -19.7287 2.00000 24 -19.7265 2.00000 25 -19.6813 2.00000 26 -19.6517 2.00000 27 -19.6276 2.00000 28 -19.6256 2.00000 29 -19.5523 2.00000 30 -19.5456 2.00000 31 -19.5439 2.00000 32 -19.5304 2.00000 33 -19.5291 2.00000 34 -19.5194 2.00000 35 -19.4807 2.00000 36 -19.4805 2.00000 37 -19.2945 2.00000 38 -19.2725 2.00000 39 -19.2301 2.00000 40 -19.2239 2.00000 41 -19.2114 2.00000 42 -19.2110 2.00000 43 -19.1851 2.00000 44 -19.1755 2.00000 45 -19.1707 2.00000 46 -19.1699 2.00000 47 -19.1124 2.00000 48 -19.0990 2.00000 49 -19.0768 2.00000 50 -19.0612 2.00000 51 -18.9724 2.00000 52 -18.9334 2.00000 53 -18.9329 2.00000 54 -18.9244 2.00000 55 -18.8872 2.00000 56 -18.8693 2.00000 57 -18.8669 2.00000 58 -18.8658 2.00000 59 -18.8341 2.00000 60 -18.8146 2.00000 61 -18.7784 2.00000 62 -18.7548 2.00000 63 -13.4274 2.00000 64 -13.4259 2.00000 65 -12.8579 2.00000 66 -12.8529 2.00000 67 -12.7940 2.00000 68 -12.7919 2.00000 69 -12.7174 2.00000 70 -12.7141 2.00000 71 -11.4884 2.00000 72 -11.4875 2.00000 73 -11.4806 2.00000 74 -11.4800 2.00000 75 -11.4491 2.00000 76 -11.4489 2.00000 77 -11.1868 2.00000 78 -11.1826 2.00000 79 -11.1617 2.00000 80 -11.1581 2.00000 81 -11.1550 2.00000 82 -11.1515 2.00000 83 -11.1300 2.00000 84 -11.1228 2.00000 85 -11.0976 2.00000 86 -11.0948 2.00000 87 -11.0675 2.00000 88 -11.0631 2.00000 89 -11.0453 2.00000 90 -11.0396 2.00000 91 -11.0384 2.00000 92 -11.0375 2.00000 93 -11.0282 2.00000 94 -11.0265 2.00000 95 -9.4781 2.00000 96 -9.2966 2.00000 97 -9.2651 2.00000 98 -9.1165 2.00000 99 -9.0451 2.00000 100 -8.8680 2.00000 101 -8.8594 2.00000 102 -8.6227 2.00000 103 -8.0521 2.00000 104 -7.9121 2.00000 105 -7.8609 2.00000 106 -7.7225 2.00000 107 -7.6955 2.00000 108 -7.6680 2.00000 109 -7.6170 2.00000 110 -7.6012 2.00000 111 -7.5890 2.00000 112 -7.4745 2.00000 113 -7.4489 2.00000 114 -7.4428 2.00000 115 -7.4336 2.00000 116 -7.4069 2.00000 117 -7.3852 2.00000 118 -7.3427 2.00000 119 -7.2982 2.00000 120 -7.2886 2.00000 121 -7.2469 2.00000 122 -7.2368 2.00000 123 -7.1921 2.00000 124 -7.0836 2.00000 125 -7.0133 2.00000 126 -6.9729 2.00000 127 -6.9683 2.00000 128 -6.8896 2.00000 129 -6.8127 2.00000 130 -6.7545 2.00000 131 -6.6404 2.00000 132 -6.6301 2.00000 133 -6.6048 2.00000 134 -6.5675 2.00000 135 -6.5380 2.00000 136 -6.5303 2.00000 137 -6.4264 2.00000 138 -6.3624 2.00000 139 -6.3579 2.00000 140 -6.2312 2.00000 141 -6.2230 2.00000 142 -6.2021 2.00000 143 -6.0976 2.00000 144 -6.0791 2.00000 145 -5.9611 2.00000 146 -5.9211 2.00000 147 -5.7343 2.00000 148 -5.7302 2.00000 149 -5.3575 2.00000 150 -5.2625 2.00000 151 -5.2171 2.00000 152 -5.1384 2.00000 153 -4.9305 2.00000 154 -4.8948 2.00000 155 -4.8064 2.00000 156 -4.7914 2.00000 157 -4.7772 2.00000 158 -4.6783 2.00000 159 -4.6484 2.00000 160 -4.5688 2.00000 161 -4.5258 2.00000 162 -4.5149 2.00000 163 -4.5052 2.00000 164 -4.3673 2.00000 165 -4.3450 2.00000 166 -4.3356 2.00000 167 -4.1598 2.00000 168 -4.1232 2.00000 169 -3.8470 2.00000 170 -3.7456 2.00000 171 -3.7402 2.00000 172 -3.6868 2.00000 173 -3.6358 2.00000 174 -3.6293 2.00000 175 -3.5301 2.00000 176 -3.5094 2.00000 177 -3.5019 2.00000 178 -3.4251 2.00000 179 -3.4105 2.00000 180 -3.4097 2.00000 181 -3.2967 2.00000 182 -3.2716 2.00000 183 -3.2338 2.00000 184 -3.2281 2.00000 185 -3.2005 2.00000 186 -3.1766 2.00000 187 -3.1627 2.00000 188 -3.1551 2.00000 189 -3.1078 2.00000 190 -3.1013 2.00000 191 -3.0738 2.00000 192 -3.0112 2.00000 193 -2.9958 2.00000 194 -2.9404 2.00000 195 -2.9142 2.00000 196 -2.8867 2.00000 197 -2.8695 2.00000 198 -2.8229 2.00000 199 -2.7898 2.00000 200 -2.7410 2.00000 201 -2.7316 2.00000 202 -2.6827 2.00000 203 -2.5844 2.00000 204 -2.5808 2.00000 205 -2.5612 2.00000 206 -2.5491 2.00000 207 -2.5375 2.00000 208 -2.4923 2.00000 209 -2.4335 2.00000 210 -2.3847 2.00000 211 -2.3316 2.00000 212 -2.2763 2.00000 213 -2.2602 2.00000 214 -2.2502 2.00000 215 -2.2044 2.00000 216 -2.2021 2.00000 217 -2.1931 2.00000 218 -2.1139 2.00000 219 -2.0684 2.00000 220 -2.0165 2.00000 221 -1.9724 2.00000 222 -1.9551 2.00000 223 -1.9185 2.00000 224 -1.7880 2.00000 225 -1.7626 2.00000 226 -1.7618 2.00000 227 -1.7600 2.00000 228 -1.6961 2.00000 229 -1.5848 2.00000 230 -1.5610 2.00000 231 -1.5365 2.00000 232 -1.5183 2.00000 233 -1.5159 2.00000 234 -1.4527 2.00000 235 -1.4044 2.00000 236 -1.3934 2.00000 237 -1.3379 2.00000 238 -1.2750 2.00000 239 -1.2700 2.00000 240 -1.2477 2.00000 241 -1.2242 2.00000 242 -1.1912 2.00000 243 -1.1716 2.00000 244 -1.1681 2.00000 245 -1.1267 2.00000 246 -1.1111 2.00000 247 -1.0698 2.00000 248 -1.0640 2.00000 249 -1.0613 2.00000 250 -1.0376 2.00000 251 -1.0094 2.00000 252 -0.9990 2.00000 253 -0.9676 2.00000 254 -0.9535 2.00000 255 -0.9491 2.00000 256 -0.9129 2.00000 257 -0.9064 2.00000 258 -0.8840 2.00000 259 -0.8839 2.00000 260 -0.8809 2.00000 261 -0.8700 2.00000 262 -0.8450 2.00000 263 -0.8320 2.00000 264 -0.8019 2.00000 265 -0.7824 2.00000 266 -0.7788 2.00000 267 -0.7682 2.00000 268 -0.7239 2.00000 269 -0.7141 2.00000 270 -0.6998 2.00000 271 -0.6836 2.00000 272 -0.6756 2.00000 273 -0.6547 2.00000 274 -0.6249 2.00000 275 -0.5876 2.00000 276 -0.5633 2.00000 277 -0.5600 2.00000 278 -0.4978 2.00000 279 -0.3651 2.00000 280 -0.3517 2.00000 281 5.1996 0.00000 282 5.4064 0.00000 283 5.4447 0.00000 284 5.9880 0.00000 285 6.5582 0.00000 286 6.6562 0.00000 287 6.8695 0.00000 288 6.9380 0.00000 289 6.9755 0.00000 290 7.0915 0.00000 291 7.1264 0.00000 292 7.1518 0.00000 293 7.2839 0.00000 294 7.3625 0.00000 295 7.3776 0.00000 296 7.3818 0.00000 297 7.3982 0.00000 298 7.4457 0.00000 299 7.4512 0.00000 300 7.5468 0.00000 301 7.5899 0.00000 302 7.7372 0.00000 303 7.7486 0.00000 304 7.7692 0.00000 305 7.8060 0.00000 306 7.8415 0.00000 307 7.8598 0.00000 308 7.9060 0.00000 309 7.9080 0.00000 310 7.9520 0.00000 311 7.9871 0.00000 312 7.9998 0.00000 313 8.0304 0.00000 314 8.0554 0.00000 315 8.0805 0.00000 316 8.0872 0.00000 317 8.1357 0.00000 318 8.1509 0.00000 319 8.1826 0.00000 320 8.2506 0.00000 321 8.2522 0.00000 322 8.2707 0.00000 323 8.4009 0.00000 324 8.4056 0.00000 325 8.4358 0.00000 326 8.4676 0.00000 327 8.4993 0.00000 328 8.5126 0.00000 329 8.5667 0.00000 330 8.5812 0.00000 331 8.6416 0.00000 332 8.6975 0.00000 333 8.7027 0.00000 334 8.7356 0.00000 335 8.7471 0.00000 336 8.7778 0.00000 337 8.7948 0.00000 338 8.8039 0.00000 339 8.8254 0.00000 340 8.8504 0.00000 341 8.9105 0.00000 342 8.9126 0.00000 343 8.9332 0.00000 344 9.0314 0.00000 345 9.0626 0.00000 346 9.0631 0.00000 347 9.0729 0.00000 348 9.1025 0.00000 349 9.1446 0.00000 350 9.1996 0.00000 351 9.2428 0.00000 352 9.2445 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9748 2.00000 2 -27.9748 2.00000 3 -27.6497 2.00000 4 -27.6497 2.00000 5 -27.5475 2.00000 6 -27.5475 2.00000 7 -27.5412 2.00000 8 -27.5411 2.00000 9 -23.4610 2.00000 10 -23.4515 2.00000 11 -23.3937 2.00000 12 -23.3906 2.00000 13 -23.1306 2.00000 14 -23.1250 2.00000 15 -23.0705 2.00000 16 -23.0656 2.00000 17 -20.0004 2.00000 18 -19.9682 2.00000 19 -19.9250 2.00000 20 -19.8825 2.00000 21 -19.7663 2.00000 22 -19.7587 2.00000 23 -19.7216 2.00000 24 -19.7216 2.00000 25 -19.6743 2.00000 26 -19.6595 2.00000 27 -19.6245 2.00000 28 -19.6217 2.00000 29 -19.5637 2.00000 30 -19.5572 2.00000 31 -19.5396 2.00000 32 -19.5393 2.00000 33 -19.5271 2.00000 34 -19.4951 2.00000 35 -19.4847 2.00000 36 -19.4783 2.00000 37 -19.2966 2.00000 38 -19.2668 2.00000 39 -19.2206 2.00000 40 -19.2205 2.00000 41 -19.2159 2.00000 42 -19.2086 2.00000 43 -19.1848 2.00000 44 -19.1822 2.00000 45 -19.1670 2.00000 46 -19.1628 2.00000 47 -19.1097 2.00000 48 -19.1024 2.00000 49 -19.0972 2.00000 50 -19.0526 2.00000 51 -18.9710 2.00000 52 -18.9369 2.00000 53 -18.9332 2.00000 54 -18.9263 2.00000 55 -18.8864 2.00000 56 -18.8709 2.00000 57 -18.8693 2.00000 58 -18.8686 2.00000 59 -18.8333 2.00000 60 -18.8135 2.00000 61 -18.7779 2.00000 62 -18.7547 2.00000 63 -13.4297 2.00000 64 -13.4293 2.00000 65 -12.8601 2.00000 66 -12.8549 2.00000 67 -12.7847 2.00000 68 -12.7836 2.00000 69 -12.7177 2.00000 70 -12.7133 2.00000 71 -11.4889 2.00000 72 -11.4882 2.00000 73 -11.4816 2.00000 74 -11.4796 2.00000 75 -11.4528 2.00000 76 -11.4522 2.00000 77 -11.1869 2.00000 78 -11.1824 2.00000 79 -11.1626 2.00000 80 -11.1575 2.00000 81 -11.1539 2.00000 82 -11.1520 2.00000 83 -11.1310 2.00000 84 -11.1241 2.00000 85 -11.0979 2.00000 86 -11.0936 2.00000 87 -11.0674 2.00000 88 -11.0631 2.00000 89 -11.0440 2.00000 90 -11.0404 2.00000 91 -11.0393 2.00000 92 -11.0381 2.00000 93 -11.0285 2.00000 94 -11.0258 2.00000 95 -9.4370 2.00000 96 -9.2472 2.00000 97 -9.2312 2.00000 98 -9.1045 2.00000 99 -9.0478 2.00000 100 -8.9003 2.00000 101 -8.8958 2.00000 102 -8.7353 2.00000 103 -8.0226 2.00000 104 -7.9506 2.00000 105 -7.9127 2.00000 106 -7.7055 2.00000 107 -7.7001 2.00000 108 -7.6773 2.00000 109 -7.6223 2.00000 110 -7.5797 2.00000 111 -7.5777 2.00000 112 -7.4919 2.00000 113 -7.4812 2.00000 114 -7.4424 2.00000 115 -7.4309 2.00000 116 -7.4142 2.00000 117 -7.3889 2.00000 118 -7.3295 2.00000 119 -7.3004 2.00000 120 -7.3001 2.00000 121 -7.2683 2.00000 122 -7.1795 2.00000 123 -7.1561 2.00000 124 -7.0858 2.00000 125 -7.0469 2.00000 126 -6.9410 2.00000 127 -6.9081 2.00000 128 -6.8926 2.00000 129 -6.7502 2.00000 130 -6.7168 2.00000 131 -6.6926 2.00000 132 -6.6475 2.00000 133 -6.5868 2.00000 134 -6.5816 2.00000 135 -6.5525 2.00000 136 -6.5122 2.00000 137 -6.3968 2.00000 138 -6.3450 2.00000 139 -6.2930 2.00000 140 -6.2772 2.00000 141 -6.2685 2.00000 142 -6.1610 2.00000 143 -6.1389 2.00000 144 -6.1313 2.00000 145 -5.9511 2.00000 146 -5.9323 2.00000 147 -5.7476 2.00000 148 -5.7069 2.00000 149 -5.3502 2.00000 150 -5.2741 2.00000 151 -5.1492 2.00000 152 -5.1258 2.00000 153 -4.9697 2.00000 154 -4.8765 2.00000 155 -4.8199 2.00000 156 -4.8179 2.00000 157 -4.7956 2.00000 158 -4.6598 2.00000 159 -4.6301 2.00000 160 -4.5937 2.00000 161 -4.5644 2.00000 162 -4.5402 2.00000 163 -4.4613 2.00000 164 -4.3628 2.00000 165 -4.3193 2.00000 166 -4.2847 2.00000 167 -4.2336 2.00000 168 -4.2083 2.00000 169 -3.8147 2.00000 170 -3.8035 2.00000 171 -3.7676 2.00000 172 -3.6501 2.00000 173 -3.6059 2.00000 174 -3.5685 2.00000 175 -3.4987 2.00000 176 -3.4705 2.00000 177 -3.4109 2.00000 178 -3.3609 2.00000 179 -3.3578 2.00000 180 -3.3177 2.00000 181 -3.3118 2.00000 182 -3.2611 2.00000 183 -3.2140 2.00000 184 -3.2112 2.00000 185 -3.1890 2.00000 186 -3.1880 2.00000 187 -3.1509 2.00000 188 -3.1479 2.00000 189 -3.1244 2.00000 190 -3.1101 2.00000 191 -3.0783 2.00000 192 -3.0556 2.00000 193 -3.0377 2.00000 194 -2.9755 2.00000 195 -2.9488 2.00000 196 -2.9172 2.00000 197 -2.9013 2.00000 198 -2.8715 2.00000 199 -2.8115 2.00000 200 -2.7832 2.00000 201 -2.7420 2.00000 202 -2.6679 2.00000 203 -2.6358 2.00000 204 -2.6169 2.00000 205 -2.6158 2.00000 206 -2.6065 2.00000 207 -2.5425 2.00000 208 -2.5279 2.00000 209 -2.4062 2.00000 210 -2.3942 2.00000 211 -2.3243 2.00000 212 -2.2992 2.00000 213 -2.2441 2.00000 214 -2.2376 2.00000 215 -2.2008 2.00000 216 -2.1920 2.00000 217 -2.1457 2.00000 218 -2.0208 2.00000 219 -2.0084 2.00000 220 -2.0066 2.00000 221 -1.9693 2.00000 222 -1.9460 2.00000 223 -1.8793 2.00000 224 -1.7898 2.00000 225 -1.7547 2.00000 226 -1.7486 2.00000 227 -1.7390 2.00000 228 -1.7316 2.00000 229 -1.5569 2.00000 230 -1.5522 2.00000 231 -1.5341 2.00000 232 -1.5293 2.00000 233 -1.5141 2.00000 234 -1.4776 2.00000 235 -1.4291 2.00000 236 -1.4068 2.00000 237 -1.3254 2.00000 238 -1.3062 2.00000 239 -1.2717 2.00000 240 -1.2222 2.00000 241 -1.1967 2.00000 242 -1.1833 2.00000 243 -1.1735 2.00000 244 -1.1672 2.00000 245 -1.1435 2.00000 246 -1.1058 2.00000 247 -1.0791 2.00000 248 -1.0581 2.00000 249 -1.0402 2.00000 250 -1.0348 2.00000 251 -0.9997 2.00000 252 -0.9923 2.00000 253 -0.9636 2.00000 254 -0.9531 2.00000 255 -0.9399 2.00000 256 -0.9215 2.00000 257 -0.9098 2.00000 258 -0.9044 2.00000 259 -0.8934 2.00000 260 -0.8877 2.00000 261 -0.8674 2.00000 262 -0.8587 2.00000 263 -0.8455 2.00000 264 -0.8251 2.00000 265 -0.8024 2.00000 266 -0.7989 2.00000 267 -0.7531 2.00000 268 -0.7520 2.00000 269 -0.7335 2.00000 270 -0.7190 2.00000 271 -0.7128 2.00000 272 -0.6559 2.00000 273 -0.6538 2.00000 274 -0.6423 2.00000 275 -0.5767 2.00000 276 -0.5729 2.00000 277 -0.5506 2.00000 278 -0.5435 2.00000 279 -0.3643 2.00000 280 -0.3389 2.00000 281 5.2365 0.00000 282 5.4634 0.00000 283 6.2250 0.00000 284 6.2324 0.00000 285 6.3545 0.00000 286 6.4505 0.00000 287 6.5883 0.00000 288 6.7901 0.00000 289 6.8016 0.00000 290 6.8772 0.00000 291 7.0319 0.00000 292 7.0686 0.00000 293 7.1232 0.00000 294 7.1550 0.00000 295 7.2767 0.00000 296 7.3333 0.00000 297 7.3339 0.00000 298 7.3448 0.00000 299 7.3738 0.00000 300 7.6138 0.00000 301 7.6165 0.00000 302 7.6310 0.00000 303 7.7257 0.00000 304 7.7776 0.00000 305 7.7838 0.00000 306 7.8271 0.00000 307 7.8750 0.00000 308 7.9406 0.00000 309 7.9619 0.00000 310 8.0421 0.00000 311 8.0460 0.00000 312 8.0617 0.00000 313 8.0743 0.00000 314 8.0904 0.00000 315 8.1248 0.00000 316 8.1999 0.00000 317 8.2258 0.00000 318 8.2445 0.00000 319 8.2538 0.00000 320 8.2900 0.00000 321 8.3419 0.00000 322 8.4061 0.00000 323 8.4062 0.00000 324 8.4191 0.00000 325 8.4881 0.00000 326 8.5119 0.00000 327 8.5385 0.00000 328 8.5674 0.00000 329 8.5707 0.00000 330 8.5783 0.00000 331 8.6006 0.00000 332 8.7523 0.00000 333 8.7594 0.00000 334 8.7694 0.00000 335 8.7917 0.00000 336 8.7968 0.00000 337 8.8296 0.00000 338 8.8783 0.00000 339 8.8932 0.00000 340 8.9117 0.00000 341 8.9177 0.00000 342 8.9441 0.00000 343 8.9868 0.00000 344 8.9869 0.00000 345 9.0778 0.00000 346 9.0927 0.00000 347 9.1026 0.00000 348 9.1225 0.00000 349 9.1250 0.00000 350 9.1266 0.00000 351 9.2317 0.00000 352 9.2880 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9748 2.00000 2 -27.9748 2.00000 3 -27.6497 2.00000 4 -27.6497 2.00000 5 -27.5475 2.00000 6 -27.5475 2.00000 7 -27.5411 2.00000 8 -27.5411 2.00000 9 -23.4602 2.00000 10 -23.4524 2.00000 11 -23.3946 2.00000 12 -23.3897 2.00000 13 -23.1311 2.00000 14 -23.1245 2.00000 15 -23.0700 2.00000 16 -23.0662 2.00000 17 -20.0003 2.00000 18 -19.9686 2.00000 19 -19.9251 2.00000 20 -19.8831 2.00000 21 -19.7636 2.00000 22 -19.7575 2.00000 23 -19.7247 2.00000 24 -19.7233 2.00000 25 -19.6728 2.00000 26 -19.6600 2.00000 27 -19.6253 2.00000 28 -19.6234 2.00000 29 -19.5609 2.00000 30 -19.5589 2.00000 31 -19.5406 2.00000 32 -19.5398 2.00000 33 -19.5246 2.00000 34 -19.4992 2.00000 35 -19.4817 2.00000 36 -19.4784 2.00000 37 -19.2932 2.00000 38 -19.2698 2.00000 39 -19.2246 2.00000 40 -19.2192 2.00000 41 -19.2149 2.00000 42 -19.2102 2.00000 43 -19.1848 2.00000 44 -19.1823 2.00000 45 -19.1670 2.00000 46 -19.1635 2.00000 47 -19.1077 2.00000 48 -19.1051 2.00000 49 -19.0874 2.00000 50 -19.0587 2.00000 51 -18.9723 2.00000 52 -18.9370 2.00000 53 -18.9323 2.00000 54 -18.9266 2.00000 55 -18.8869 2.00000 56 -18.8704 2.00000 57 -18.8700 2.00000 58 -18.8675 2.00000 59 -18.8334 2.00000 60 -18.8137 2.00000 61 -18.7780 2.00000 62 -18.7549 2.00000 63 -13.4297 2.00000 64 -13.4293 2.00000 65 -12.8577 2.00000 66 -12.8574 2.00000 67 -12.7845 2.00000 68 -12.7839 2.00000 69 -12.7154 2.00000 70 -12.7153 2.00000 71 -11.4889 2.00000 72 -11.4885 2.00000 73 -11.4810 2.00000 74 -11.4802 2.00000 75 -11.4527 2.00000 76 -11.4524 2.00000 77 -11.1850 2.00000 78 -11.1849 2.00000 79 -11.1620 2.00000 80 -11.1616 2.00000 81 -11.1509 2.00000 82 -11.1506 2.00000 83 -11.1285 2.00000 84 -11.1284 2.00000 85 -11.0954 2.00000 86 -11.0954 2.00000 87 -11.0652 2.00000 88 -11.0651 2.00000 89 -11.0424 2.00000 90 -11.0421 2.00000 91 -11.0389 2.00000 92 -11.0387 2.00000 93 -11.0271 2.00000 94 -11.0270 2.00000 95 -9.4376 2.00000 96 -9.2462 2.00000 97 -9.2288 2.00000 98 -9.0976 2.00000 99 -9.0505 2.00000 100 -8.9109 2.00000 101 -8.8964 2.00000 102 -8.7310 2.00000 103 -8.0214 2.00000 104 -7.9532 2.00000 105 -7.9107 2.00000 106 -7.7097 2.00000 107 -7.7083 2.00000 108 -7.6584 2.00000 109 -7.6255 2.00000 110 -7.5770 2.00000 111 -7.5593 2.00000 112 -7.5525 2.00000 113 -7.4940 2.00000 114 -7.4327 2.00000 115 -7.4100 2.00000 116 -7.3886 2.00000 117 -7.3689 2.00000 118 -7.3533 2.00000 119 -7.2910 2.00000 120 -7.2852 2.00000 121 -7.2703 2.00000 122 -7.1853 2.00000 123 -7.1699 2.00000 124 -7.0862 2.00000 125 -7.0613 2.00000 126 -6.9326 2.00000 127 -6.8957 2.00000 128 -6.8907 2.00000 129 -6.7586 2.00000 130 -6.7324 2.00000 131 -6.6953 2.00000 132 -6.6743 2.00000 133 -6.5776 2.00000 134 -6.5514 2.00000 135 -6.5466 2.00000 136 -6.5412 2.00000 137 -6.3794 2.00000 138 -6.3078 2.00000 139 -6.3032 2.00000 140 -6.2991 2.00000 141 -6.2643 2.00000 142 -6.1532 2.00000 143 -6.1476 2.00000 144 -6.1391 2.00000 145 -5.9461 2.00000 146 -5.9356 2.00000 147 -5.7358 2.00000 148 -5.7198 2.00000 149 -5.3250 2.00000 150 -5.2841 2.00000 151 -5.1544 2.00000 152 -5.1469 2.00000 153 -4.9247 2.00000 154 -4.9217 2.00000 155 -4.8317 2.00000 156 -4.7970 2.00000 157 -4.7498 2.00000 158 -4.7228 2.00000 159 -4.5968 2.00000 160 -4.5790 2.00000 161 -4.5762 2.00000 162 -4.5500 2.00000 163 -4.4251 2.00000 164 -4.4154 2.00000 165 -4.3186 2.00000 166 -4.2913 2.00000 167 -4.2380 2.00000 168 -4.2031 2.00000 169 -3.8210 2.00000 170 -3.8067 2.00000 171 -3.7587 2.00000 172 -3.6345 2.00000 173 -3.5951 2.00000 174 -3.5909 2.00000 175 -3.5103 2.00000 176 -3.4556 2.00000 177 -3.3925 2.00000 178 -3.3529 2.00000 179 -3.3522 2.00000 180 -3.3456 2.00000 181 -3.3263 2.00000 182 -3.2468 2.00000 183 -3.2292 2.00000 184 -3.2163 2.00000 185 -3.1969 2.00000 186 -3.1777 2.00000 187 -3.1650 2.00000 188 -3.1304 2.00000 189 -3.1160 2.00000 190 -3.1003 2.00000 191 -3.0748 2.00000 192 -3.0542 2.00000 193 -3.0433 2.00000 194 -2.9498 2.00000 195 -2.9467 2.00000 196 -2.9231 2.00000 197 -2.8852 2.00000 198 -2.8611 2.00000 199 -2.7922 2.00000 200 -2.7869 2.00000 201 -2.7435 2.00000 202 -2.7349 2.00000 203 -2.6386 2.00000 204 -2.6344 2.00000 205 -2.6089 2.00000 206 -2.5841 2.00000 207 -2.5456 2.00000 208 -2.5372 2.00000 209 -2.4000 2.00000 210 -2.3681 2.00000 211 -2.3182 2.00000 212 -2.2967 2.00000 213 -2.2560 2.00000 214 -2.2474 2.00000 215 -2.1893 2.00000 216 -2.1776 2.00000 217 -2.1663 2.00000 218 -2.0390 2.00000 219 -2.0362 2.00000 220 -1.9703 2.00000 221 -1.9666 2.00000 222 -1.9479 2.00000 223 -1.8868 2.00000 224 -1.7863 2.00000 225 -1.7651 2.00000 226 -1.7558 2.00000 227 -1.7453 2.00000 228 -1.7347 2.00000 229 -1.5610 2.00000 230 -1.5443 2.00000 231 -1.5373 2.00000 232 -1.5279 2.00000 233 -1.4883 2.00000 234 -1.4740 2.00000 235 -1.4342 2.00000 236 -1.3977 2.00000 237 -1.3298 2.00000 238 -1.3182 2.00000 239 -1.2697 2.00000 240 -1.2186 2.00000 241 -1.1969 2.00000 242 -1.1859 2.00000 243 -1.1738 2.00000 244 -1.1685 2.00000 245 -1.1236 2.00000 246 -1.1236 2.00000 247 -1.0885 2.00000 248 -1.0452 2.00000 249 -1.0446 2.00000 250 -1.0202 2.00000 251 -1.0009 2.00000 252 -0.9979 2.00000 253 -0.9825 2.00000 254 -0.9769 2.00000 255 -0.9519 2.00000 256 -0.9284 2.00000 257 -0.9010 2.00000 258 -0.8888 2.00000 259 -0.8879 2.00000 260 -0.8730 2.00000 261 -0.8600 2.00000 262 -0.8358 2.00000 263 -0.8184 2.00000 264 -0.8170 2.00000 265 -0.8012 2.00000 266 -0.7899 2.00000 267 -0.7874 2.00000 268 -0.7698 2.00000 269 -0.7241 2.00000 270 -0.7202 2.00000 271 -0.7044 2.00000 272 -0.6816 2.00000 273 -0.6503 2.00000 274 -0.6453 2.00000 275 -0.6068 2.00000 276 -0.5765 2.00000 277 -0.5630 2.00000 278 -0.4910 2.00000 279 -0.3643 2.00000 280 -0.3563 2.00000 281 5.4071 0.00000 282 5.6943 0.00000 283 5.8046 0.00000 284 5.8807 0.00000 285 6.4100 0.00000 286 6.4821 0.00000 287 6.6276 0.00000 288 6.7586 0.00000 289 6.7634 0.00000 290 6.9116 0.00000 291 7.0945 0.00000 292 7.0990 0.00000 293 7.1845 0.00000 294 7.2761 0.00000 295 7.3130 0.00000 296 7.3667 0.00000 297 7.3709 0.00000 298 7.4617 0.00000 299 7.5217 0.00000 300 7.5242 0.00000 301 7.5947 0.00000 302 7.6434 0.00000 303 7.6576 0.00000 304 7.7933 0.00000 305 7.8311 0.00000 306 7.8349 0.00000 307 7.8999 0.00000 308 7.9198 0.00000 309 7.9232 0.00000 310 7.9629 0.00000 311 8.0366 0.00000 312 8.0421 0.00000 313 8.0679 0.00000 314 8.1129 0.00000 315 8.1299 0.00000 316 8.1742 0.00000 317 8.2093 0.00000 318 8.2186 0.00000 319 8.2551 0.00000 320 8.2637 0.00000 321 8.3710 0.00000 322 8.3813 0.00000 323 8.4076 0.00000 324 8.4259 0.00000 325 8.4800 0.00000 326 8.4804 0.00000 327 8.5101 0.00000 328 8.5290 0.00000 329 8.5521 0.00000 330 8.5807 0.00000 331 8.6418 0.00000 332 8.6481 0.00000 333 8.6729 0.00000 334 8.7102 0.00000 335 8.7634 0.00000 336 8.8017 0.00000 337 8.8143 0.00000 338 8.8165 0.00000 339 8.8576 0.00000 340 8.9274 0.00000 341 8.9472 0.00000 342 8.9911 0.00000 343 9.0497 0.00000 344 9.0523 0.00000 345 9.1031 0.00000 346 9.1084 0.00000 347 9.1557 0.00000 348 9.1600 0.00000 349 9.1725 0.00000 350 9.1904 0.00000 351 9.1943 0.00000 352 9.2851 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9748 2.00000 2 -27.9748 2.00000 3 -27.6497 2.00000 4 -27.6497 2.00000 5 -27.5475 2.00000 6 -27.5475 2.00000 7 -27.5412 2.00000 8 -27.5411 2.00000 9 -23.4594 2.00000 10 -23.4532 2.00000 11 -23.3955 2.00000 12 -23.3889 2.00000 13 -23.1317 2.00000 14 -23.1239 2.00000 15 -23.0695 2.00000 16 -23.0668 2.00000 17 -20.0008 2.00000 18 -19.9679 2.00000 19 -19.9254 2.00000 20 -19.8824 2.00000 21 -19.7608 2.00000 22 -19.7584 2.00000 23 -19.7284 2.00000 24 -19.7238 2.00000 25 -19.6695 2.00000 26 -19.6603 2.00000 27 -19.6255 2.00000 28 -19.6249 2.00000 29 -19.5614 2.00000 30 -19.5586 2.00000 31 -19.5441 2.00000 32 -19.5355 2.00000 33 -19.5236 2.00000 34 -19.5029 2.00000 35 -19.4818 2.00000 36 -19.4760 2.00000 37 -19.2892 2.00000 38 -19.2720 2.00000 39 -19.2301 2.00000 40 -19.2209 2.00000 41 -19.2112 2.00000 42 -19.2111 2.00000 43 -19.1864 2.00000 44 -19.1794 2.00000 45 -19.1672 2.00000 46 -19.1651 2.00000 47 -19.1116 2.00000 48 -19.0946 2.00000 49 -19.0848 2.00000 50 -19.0643 2.00000 51 -18.9720 2.00000 52 -18.9370 2.00000 53 -18.9331 2.00000 54 -18.9272 2.00000 55 -18.8877 2.00000 56 -18.8707 2.00000 57 -18.8692 2.00000 58 -18.8667 2.00000 59 -18.8332 2.00000 60 -18.8139 2.00000 61 -18.7781 2.00000 62 -18.7550 2.00000 63 -13.4301 2.00000 64 -13.4289 2.00000 65 -12.8598 2.00000 66 -12.8553 2.00000 67 -12.7854 2.00000 68 -12.7827 2.00000 69 -12.7176 2.00000 70 -12.7131 2.00000 71 -11.4889 2.00000 72 -11.4886 2.00000 73 -11.4824 2.00000 74 -11.4788 2.00000 75 -11.4526 2.00000 76 -11.4524 2.00000 77 -11.1868 2.00000 78 -11.1826 2.00000 79 -11.1622 2.00000 80 -11.1584 2.00000 81 -11.1546 2.00000 82 -11.1515 2.00000 83 -11.1319 2.00000 84 -11.1235 2.00000 85 -11.0974 2.00000 86 -11.0946 2.00000 87 -11.0678 2.00000 88 -11.0625 2.00000 89 -11.0442 2.00000 90 -11.0400 2.00000 91 -11.0399 2.00000 92 -11.0378 2.00000 93 -11.0285 2.00000 94 -11.0257 2.00000 95 -9.4380 2.00000 96 -9.2440 2.00000 97 -9.2262 2.00000 98 -9.0888 2.00000 99 -9.0578 2.00000 100 -8.9121 2.00000 101 -8.9054 2.00000 102 -8.7261 2.00000 103 -8.0237 2.00000 104 -7.9507 2.00000 105 -7.9093 2.00000 106 -7.7255 2.00000 107 -7.6931 2.00000 108 -7.6694 2.00000 109 -7.6219 2.00000 110 -7.5978 2.00000 111 -7.5698 2.00000 112 -7.4965 2.00000 113 -7.4892 2.00000 114 -7.4344 2.00000 115 -7.4298 2.00000 116 -7.3972 2.00000 117 -7.3832 2.00000 118 -7.3092 2.00000 119 -7.2876 2.00000 120 -7.2832 2.00000 121 -7.2809 2.00000 122 -7.1980 2.00000 123 -7.1754 2.00000 124 -7.1044 2.00000 125 -7.0443 2.00000 126 -6.9220 2.00000 127 -6.8899 2.00000 128 -6.8781 2.00000 129 -6.7804 2.00000 130 -6.7582 2.00000 131 -6.6837 2.00000 132 -6.6359 2.00000 133 -6.6172 2.00000 134 -6.6163 2.00000 135 -6.5217 2.00000 136 -6.5020 2.00000 137 -6.3605 2.00000 138 -6.3082 2.00000 139 -6.3061 2.00000 140 -6.2981 2.00000 141 -6.2632 2.00000 142 -6.1793 2.00000 143 -6.1380 2.00000 144 -6.1292 2.00000 145 -5.9614 2.00000 146 -5.9163 2.00000 147 -5.7349 2.00000 148 -5.7273 2.00000 149 -5.3357 2.00000 150 -5.2275 2.00000 151 -5.1950 2.00000 152 -5.1433 2.00000 153 -4.9454 2.00000 154 -4.9146 2.00000 155 -4.8326 2.00000 156 -4.8012 2.00000 157 -4.7820 2.00000 158 -4.6569 2.00000 159 -4.6129 2.00000 160 -4.5737 2.00000 161 -4.5656 2.00000 162 -4.5568 2.00000 163 -4.4653 2.00000 164 -4.4031 2.00000 165 -4.3128 2.00000 166 -4.2996 2.00000 167 -4.2320 2.00000 168 -4.2100 2.00000 169 -3.8138 2.00000 170 -3.8058 2.00000 171 -3.7725 2.00000 172 -3.6300 2.00000 173 -3.6180 2.00000 174 -3.5643 2.00000 175 -3.4873 2.00000 176 -3.4444 2.00000 177 -3.3849 2.00000 178 -3.3793 2.00000 179 -3.3474 2.00000 180 -3.3427 2.00000 181 -3.3199 2.00000 182 -3.2752 2.00000 183 -3.2342 2.00000 184 -3.2120 2.00000 185 -3.1748 2.00000 186 -3.1684 2.00000 187 -3.1629 2.00000 188 -3.1268 2.00000 189 -3.1105 2.00000 190 -3.0976 2.00000 191 -3.0845 2.00000 192 -3.0477 2.00000 193 -3.0419 2.00000 194 -2.9797 2.00000 195 -2.9558 2.00000 196 -2.9470 2.00000 197 -2.8825 2.00000 198 -2.8322 2.00000 199 -2.8057 2.00000 200 -2.7736 2.00000 201 -2.7353 2.00000 202 -2.7213 2.00000 203 -2.6399 2.00000 204 -2.6345 2.00000 205 -2.6179 2.00000 206 -2.5708 2.00000 207 -2.5419 2.00000 208 -2.5293 2.00000 209 -2.4369 2.00000 210 -2.3552 2.00000 211 -2.3083 2.00000 212 -2.2951 2.00000 213 -2.2672 2.00000 214 -2.2442 2.00000 215 -2.1955 2.00000 216 -2.1674 2.00000 217 -2.1657 2.00000 218 -2.0486 2.00000 219 -2.0012 2.00000 220 -1.9991 2.00000 221 -1.9672 2.00000 222 -1.9614 2.00000 223 -1.8904 2.00000 224 -1.7831 2.00000 225 -1.7810 2.00000 226 -1.7591 2.00000 227 -1.7496 2.00000 228 -1.7338 2.00000 229 -1.5572 2.00000 230 -1.5431 2.00000 231 -1.5347 2.00000 232 -1.5262 2.00000 233 -1.4752 2.00000 234 -1.4726 2.00000 235 -1.4255 2.00000 236 -1.3950 2.00000 237 -1.3324 2.00000 238 -1.3075 2.00000 239 -1.2599 2.00000 240 -1.2531 2.00000 241 -1.2139 2.00000 242 -1.2029 2.00000 243 -1.1730 2.00000 244 -1.1715 2.00000 245 -1.1428 2.00000 246 -1.1267 2.00000 247 -1.0689 2.00000 248 -1.0610 2.00000 249 -1.0360 2.00000 250 -1.0109 2.00000 251 -0.9988 2.00000 252 -0.9978 2.00000 253 -0.9527 2.00000 254 -0.9433 2.00000 255 -0.9254 2.00000 256 -0.9149 2.00000 257 -0.9148 2.00000 258 -0.9134 2.00000 259 -0.8902 2.00000 260 -0.8624 2.00000 261 -0.8583 2.00000 262 -0.8560 2.00000 263 -0.8539 2.00000 264 -0.8234 2.00000 265 -0.8122 2.00000 266 -0.7862 2.00000 267 -0.7577 2.00000 268 -0.7499 2.00000 269 -0.7273 2.00000 270 -0.7217 2.00000 271 -0.7052 2.00000 272 -0.6720 2.00000 273 -0.6517 2.00000 274 -0.6481 2.00000 275 -0.6271 2.00000 276 -0.5958 2.00000 277 -0.5549 2.00000 278 -0.4928 2.00000 279 -0.3563 2.00000 280 -0.3534 2.00000 281 5.4946 0.00000 282 5.7171 0.00000 283 5.9555 0.00000 284 6.0004 0.00000 285 6.0561 0.00000 286 6.2228 0.00000 287 6.3722 0.00000 288 6.7144 0.00000 289 7.0007 0.00000 290 7.0141 0.00000 291 7.1708 0.00000 292 7.2203 0.00000 293 7.2462 0.00000 294 7.3067 0.00000 295 7.3362 0.00000 296 7.3827 0.00000 297 7.4052 0.00000 298 7.4076 0.00000 299 7.4600 0.00000 300 7.5780 0.00000 301 7.6168 0.00000 302 7.6620 0.00000 303 7.7713 0.00000 304 7.7834 0.00000 305 7.7905 0.00000 306 7.8548 0.00000 307 7.8912 0.00000 308 7.8947 0.00000 309 7.9205 0.00000 310 7.9919 0.00000 311 8.0080 0.00000 312 8.0648 0.00000 313 8.0764 0.00000 314 8.1273 0.00000 315 8.1354 0.00000 316 8.1515 0.00000 317 8.1605 0.00000 318 8.2385 0.00000 319 8.2398 0.00000 320 8.2762 0.00000 321 8.3011 0.00000 322 8.3410 0.00000 323 8.3893 0.00000 324 8.3931 0.00000 325 8.4169 0.00000 326 8.4369 0.00000 327 8.4714 0.00000 328 8.5511 0.00000 329 8.5720 0.00000 330 8.6047 0.00000 331 8.6196 0.00000 332 8.6648 0.00000 333 8.7164 0.00000 334 8.7680 0.00000 335 8.7800 0.00000 336 8.8017 0.00000 337 8.8030 0.00000 338 8.8597 0.00000 339 8.8789 0.00000 340 8.9052 0.00000 341 8.9153 0.00000 342 8.9231 0.00000 343 8.9338 0.00000 344 9.0551 0.00000 345 9.0614 0.00000 346 9.1096 0.00000 347 9.1774 0.00000 348 9.2178 0.00000 349 9.2332 0.00000 350 9.2478 0.00000 351 9.2687 0.00000 352 9.2690 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.154 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.154 -2.163 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.722 0.000 -0.000 -16.477 0.000 -0.000 -0.001 -0.001 0.000 -16.725 0.001 0.000 -16.480 0.001 -0.001 -0.001 -0.000 0.001 -16.724 -0.000 0.001 -16.479 0.000 0.000 -16.477 0.000 -0.000 -16.228 0.000 -0.000 -0.001 -0.001 0.000 -16.480 0.001 0.000 -16.230 0.001 -0.001 -0.001 -0.000 0.001 -16.479 -0.000 0.001 -16.229 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.225 0.000 0.087 0.013 0.000 -0.075 0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.413 0.000 0.000 -1.383 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.018 0.087 0.000 3.234 0.003 0.000 -1.242 0.007 0.000 0.000 0.034 -0.013 -0.005 -0.025 0.013 0.000 0.003 3.335 0.000 0.007 -1.326 0.000 0.000 -0.017 -0.008 -0.012 0.000 0.000 -1.383 0.000 0.000 1.366 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.075 0.000 -1.242 0.007 0.000 1.258 -0.017 0.000 0.000 -0.027 0.014 0.004 0.025 0.001 0.000 0.007 -1.326 0.000 -0.017 1.326 0.000 0.000 0.013 0.008 0.013 0.000 0.000 0.036 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.017 0.000 -0.027 0.013 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998274 Edisp (eV): -12.72725 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.14471 1161.14471 1161.14471 Ewald -5428.19627 -8342.47534 -7290.31863 -0.00000 0.00000 404.74812 Hartree 5823.92824 3864.39289 4335.78087 -0.00000 -0.00001 271.09478 E(xc) -2509.73672 -2514.28264 -2510.92970 0.00015 0.00002 1.26229 Local -8685.03448 -4022.31557 -5340.91589 0.00178 0.00002 -652.71782 n-local -688.11168 -696.79042 -688.40188 -0.01457 -0.00021 -1.92920 augment 157.14123 170.46525 156.17251 -0.00162 0.00004 -0.63791 Kinetic 10182.42292 10394.94573 10191.21532 0.06257 0.00117 -22.29957 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.84363 -14.94244 -13.59509 -0.00000 0.00000 0.35135 ------------------------------------------------------------------------------------- Total -0.28569 0.14217 0.15223 0.00000 0.00000 -0.12795 in kB -0.30780 0.15317 0.16401 0.00000 0.00000 -0.13785 external pressure = 0.00 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.10 direct lattice vectors reciprocal lattice vectors 19.744065727 0.000000000 -0.107053608 0.050673309 -0.062551379 0.004643904 9.872032864 7.993428920 -0.053526804 0.000000000 0.125102758 0.000000000 -0.863950514 0.000000000 9.427248319 0.000575434 0.000000000 0.106128227 length of vectors 19.744355951 12.702551078 9.466753475 0.080635136 0.125102758 0.106129787 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.922E-05 0.486E+02 0.126E+03 -.425E-12 -.492E+02 0.570E+00 0.000E+00 0.504E+00 0.813E-03 -.987E-07 -.138E-02 0.127E+03 -.922E-05 -.486E+02 -.126E+03 -.250E-12 0.492E+02 -.570E+00 0.000E+00 -.504E+00 -.813E-03 0.987E-07 0.138E-02 -.133E+03 0.314E-05 0.599E+02 0.133E+03 0.189E-11 -.601E+02 0.633E+00 0.000E+00 0.151E+00 0.226E-02 0.496E-07 -.317E-03 0.133E+03 -.314E-05 -.599E+02 -.133E+03 -.289E-11 0.601E+02 -.633E+00 0.000E+00 -.151E+00 -.226E-02 -.496E-07 0.317E-03 -.347E+02 -.771E+02 -.647E+02 0.341E+02 0.765E+02 0.653E+02 0.490E+00 0.580E+00 -.441E+00 -.458E-03 0.886E-03 -.183E-03 0.347E+02 -.771E+02 0.647E+02 -.341E+02 0.765E+02 -.653E+02 -.490E+00 0.580E+00 0.441E+00 0.457E-03 0.886E-03 0.183E-03 0.347E+02 0.771E+02 0.647E+02 -.341E+02 -.765E+02 -.653E+02 -.490E+00 -.580E+00 0.441E+00 0.458E-03 -.886E-03 0.183E-03 -.347E+02 0.771E+02 -.647E+02 0.341E+02 -.765E+02 0.653E+02 0.490E+00 -.580E+00 -.441E+00 -.457E-03 -.886E-03 -.183E-03 -.779E-12 -.126E-13 -.217E-11 -.544E-14 -.320E-13 -.108E-11 0.631E-29 0.000E+00 0.505E-28 -.326E-12 -.306E-12 0.191E-11 0.598E-13 0.369E-13 0.872E-14 -.481E-13 0.588E-13 0.848E-13 0.543E-27 0.000E+00 -.101E-27 -.533E-12 0.325E-13 -.443E-12 -.495E-13 -.234E-13 -.231E-13 -.204E-12 0.878E-13 -.568E-12 0.101E-27 0.000E+00 0.000E+00 -.608E-12 -.721E-12 -.470E-12 -.463E-12 -.412E-12 0.186E-11 0.106E-12 0.207E-12 -.797E-12 0.000E+00 0.000E+00 0.808E-27 0.160E-12 0.588E-12 -.112E-13 -.146E+01 0.117E+01 0.264E+01 0.142E+01 -.103E+01 -.303E+01 0.459E-01 -.109E+00 0.391E+00 -.371E-03 0.408E-04 0.592E-03 0.146E+01 0.117E+01 -.264E+01 -.142E+01 -.103E+01 0.303E+01 -.459E-01 -.109E+00 -.391E+00 0.371E-03 0.408E-04 -.592E-03 0.146E+01 -.117E+01 -.264E+01 -.142E+01 0.103E+01 0.303E+01 -.459E-01 0.109E+00 -.391E+00 0.371E-03 -.408E-04 -.592E-03 -.146E+01 -.117E+01 0.264E+01 0.142E+01 0.103E+01 -.303E+01 0.459E-01 0.109E+00 0.391E+00 -.371E-03 -.408E-04 0.592E-03 -.550E+02 -.884E+00 -.316E+01 0.539E+02 -.865E+00 0.391E+01 0.109E+01 0.177E+01 -.784E+00 -.277E-02 -.274E-02 0.322E-02 0.550E+02 -.884E+00 0.316E+01 -.539E+02 -.865E+00 -.391E+01 -.109E+01 0.177E+01 0.784E+00 0.277E-02 -.274E-02 -.322E-02 0.550E+02 0.884E+00 0.316E+01 -.539E+02 0.865E+00 -.391E+01 -.109E+01 -.177E+01 0.784E+00 0.277E-02 0.274E-02 -.322E-02 -.550E+02 0.884E+00 -.316E+01 0.539E+02 0.865E+00 0.391E+01 0.109E+01 -.177E+01 -.784E+00 -.277E-02 0.274E-02 0.322E-02 0.479E+02 0.222E+01 0.104E+02 -.504E+02 -.951E+00 -.103E+02 0.250E+01 -.125E+01 -.130E+00 0.130E-03 0.163E-02 0.192E-03 -.479E+02 0.222E+01 -.104E+02 0.504E+02 -.951E+00 0.103E+02 -.250E+01 -.125E+01 0.130E+00 -.130E-03 0.163E-02 -.192E-03 -.479E+02 -.222E+01 -.104E+02 0.504E+02 0.951E+00 0.103E+02 -.250E+01 0.125E+01 0.130E+00 -.130E-03 -.163E-02 -.192E-03 0.479E+02 -.222E+01 0.104E+02 -.504E+02 0.951E+00 -.103E+02 0.250E+01 0.125E+01 -.130E+00 0.130E-03 -.163E-02 0.192E-03 0.116E+02 -.418E-05 -.548E+02 -.120E+02 0.277E-12 0.550E+02 0.396E+00 0.000E+00 -.203E+00 0.125E-03 0.159E-06 0.451E-02 -.116E+02 0.418E-05 0.548E+02 0.120E+02 -.647E-12 -.550E+02 -.396E+00 0.000E+00 0.203E+00 -.125E-03 -.159E-06 -.451E-02 0.330E+02 0.112E-05 0.730E+02 -.336E+02 -.159E-11 -.735E+02 0.608E+00 -.542E-19 0.565E+00 0.431E-03 0.691E-07 0.344E-02 -.330E+02 -.112E-05 -.730E+02 0.336E+02 0.262E-11 0.735E+02 -.608E+00 0.542E-19 -.565E+00 -.431E-03 -.691E-07 -.344E-02 0.191E+02 -.788E+02 0.294E+02 -.194E+02 0.789E+02 -.298E+02 0.316E+00 -.118E+00 0.308E+00 0.804E-03 0.170E-02 -.641E-03 -.191E+02 -.788E+02 -.294E+02 0.194E+02 0.789E+02 0.298E+02 -.316E+00 -.118E+00 -.308E+00 -.805E-03 0.170E-02 0.641E-03 -.191E+02 0.788E+02 -.294E+02 0.194E+02 -.789E+02 0.298E+02 -.316E+00 0.118E+00 -.308E+00 -.804E-03 -.170E-02 0.641E-03 0.191E+02 0.788E+02 0.294E+02 -.194E+02 -.789E+02 -.298E+02 0.316E+00 0.118E+00 0.308E+00 0.805E-03 -.170E-02 -.641E-03 0.251E+02 -.218E+03 0.965E+02 -.351E+02 0.253E+03 -.116E+03 0.998E+01 -.357E+02 0.196E+02 -.587E-03 0.338E-02 -.306E-02 -.251E+02 -.218E+03 -.965E+02 0.351E+02 0.253E+03 0.116E+03 -.998E+01 -.357E+02 -.196E+02 0.587E-03 0.338E-02 0.306E-02 -.251E+02 0.218E+03 -.965E+02 0.351E+02 -.253E+03 0.116E+03 -.998E+01 0.357E+02 -.196E+02 0.587E-03 -.338E-02 0.306E-02 0.251E+02 0.218E+03 0.965E+02 -.351E+02 -.253E+03 -.116E+03 0.998E+01 0.357E+02 0.196E+02 -.587E-03 -.338E-02 -.306E-02 0.766E+01 0.225E+03 0.112E+03 -.163E+02 -.261E+03 -.134E+03 0.866E+01 0.362E+02 0.219E+02 -.223E-02 -.306E-02 -.837E-03 -.766E+01 0.225E+03 -.112E+03 0.163E+02 -.261E+03 0.134E+03 -.866E+01 0.362E+02 -.219E+02 0.223E-02 -.306E-02 0.837E-03 -.766E+01 -.225E+03 -.112E+03 0.163E+02 0.261E+03 0.134E+03 -.866E+01 -.362E+02 -.219E+02 0.223E-02 0.306E-02 0.837E-03 0.766E+01 -.225E+03 0.112E+03 -.163E+02 0.261E+03 -.134E+03 0.866E+01 -.362E+02 0.219E+02 -.223E-02 0.306E-02 -.837E-03 0.362E+02 0.402E+01 -.234E+03 -.507E+02 -.500E+01 0.275E+03 0.145E+02 0.970E+00 -.415E+02 -.190E-02 -.576E-03 0.367E-02 -.362E+02 0.402E+01 0.234E+03 0.507E+02 -.500E+01 -.275E+03 -.145E+02 0.970E+00 0.415E+02 0.190E-02 -.576E-03 -.367E-02 -.362E+02 -.402E+01 0.234E+03 0.507E+02 0.500E+01 -.275E+03 -.145E+02 -.970E+00 0.415E+02 0.190E-02 0.576E-03 -.367E-02 0.362E+02 -.402E+01 -.234E+03 -.507E+02 0.500E+01 0.275E+03 0.145E+02 -.970E+00 -.415E+02 -.190E-02 0.576E-03 0.367E-02 -.108E+02 -.202E+03 0.106E+03 0.218E+01 0.235E+03 -.123E+03 0.864E+01 -.339E+02 0.176E+02 -.601E-03 0.182E-03 0.528E-03 0.108E+02 -.202E+03 -.106E+03 -.218E+01 0.235E+03 0.123E+03 -.864E+01 -.339E+02 -.176E+02 0.602E-03 0.182E-03 -.528E-03 0.108E+02 0.202E+03 -.106E+03 -.218E+01 -.235E+03 0.123E+03 -.864E+01 0.339E+02 -.176E+02 0.601E-03 -.182E-03 -.528E-03 -.108E+02 0.202E+03 0.106E+03 0.218E+01 -.235E+03 -.123E+03 0.864E+01 0.339E+02 0.176E+02 -.602E-03 -.182E-03 0.528E-03 0.141E+02 0.195E+03 0.108E+03 -.249E+02 -.227E+03 -.125E+03 0.108E+02 0.324E+02 0.175E+02 -.857E-03 -.242E-02 -.164E-02 -.141E+02 0.195E+03 -.108E+03 0.249E+02 -.227E+03 0.125E+03 -.108E+02 0.324E+02 -.175E+02 0.857E-03 -.242E-02 0.164E-02 -.141E+02 -.195E+03 -.108E+03 0.249E+02 0.227E+03 0.125E+03 -.108E+02 -.324E+02 -.175E+02 0.857E-03 0.242E-02 0.164E-02 0.141E+02 -.195E+03 0.108E+03 -.249E+02 0.227E+03 -.125E+03 0.108E+02 -.324E+02 0.175E+02 -.857E-03 0.242E-02 -.164E-02 0.288E+02 -.258E+01 -.219E+03 -.413E+02 0.344E+01 0.258E+03 0.125E+02 -.856E+00 -.389E+02 -.190E-02 0.181E-02 0.452E-02 -.288E+02 -.258E+01 0.219E+03 0.413E+02 0.344E+01 -.258E+03 -.125E+02 -.856E+00 0.389E+02 0.190E-02 0.181E-02 -.452E-02 -.288E+02 0.258E+01 0.219E+03 0.413E+02 -.344E+01 -.258E+03 -.125E+02 0.856E+00 0.389E+02 0.190E-02 -.181E-02 -.452E-02 0.288E+02 0.258E+01 -.219E+03 -.413E+02 -.344E+01 0.258E+03 0.125E+02 0.856E+00 -.389E+02 -.190E-02 -.181E-02 0.452E-02 -.245E+03 -.502E+02 -.110E+02 0.286E+03 0.568E+02 0.150E+02 -.404E+02 -.662E+01 -.394E+01 0.182E-02 0.237E-03 0.488E-03 0.245E+03 -.502E+02 0.110E+02 -.286E+03 0.568E+02 -.150E+02 0.404E+02 -.662E+01 0.394E+01 -.182E-02 0.236E-03 -.488E-03 0.245E+03 0.502E+02 0.110E+02 -.286E+03 -.568E+02 -.150E+02 0.404E+02 0.662E+01 0.394E+01 -.182E-02 -.237E-03 -.488E-03 -.245E+03 0.502E+02 -.110E+02 0.286E+03 -.568E+02 0.150E+02 -.404E+02 0.662E+01 -.394E+01 0.182E-02 -.236E-03 0.488E-03 -.273E+03 0.182E+02 -.883E+00 0.320E+03 -.197E+02 0.171E+01 -.472E+02 0.147E+01 -.852E+00 0.575E-02 0.495E-03 -.665E-03 0.273E+03 0.182E+02 0.883E+00 -.320E+03 -.197E+02 -.171E+01 0.472E+02 0.147E+01 0.852E+00 -.575E-02 0.494E-03 0.665E-03 0.273E+03 -.182E+02 0.883E+00 -.320E+03 0.197E+02 -.171E+01 0.472E+02 -.147E+01 0.852E+00 -.575E-02 -.495E-03 0.665E-03 -.273E+03 -.182E+02 -.883E+00 0.320E+03 0.197E+02 0.171E+01 -.472E+02 -.147E+01 -.852E+00 0.575E-02 -.494E-03 -.665E-03 -.763E+01 -.649E-06 -.117E+03 -.633E+01 0.104E-11 0.840E+02 0.140E+02 0.000E+00 0.326E+02 -.214E-02 -.333E-06 0.127E-02 0.763E+01 0.649E-06 0.117E+03 0.633E+01 -.310E-12 -.840E+02 -.140E+02 0.000E+00 -.326E+02 0.214E-02 0.333E-06 -.127E-02 -.824E+00 0.327E-05 -.105E+03 -.294E+01 0.861E-11 0.722E+02 0.378E+01 0.000E+00 0.331E+02 0.230E-02 -.350E-07 0.505E-03 0.824E+00 -.327E-05 0.105E+03 0.294E+01 -.885E-11 -.722E+02 -.378E+01 0.000E+00 -.331E+02 -.230E-02 0.350E-07 -.505E-03 0.224E+02 0.528E+02 -.544E+00 -.282E+02 -.203E+02 -.861E+01 0.587E+01 -.325E+02 0.919E+01 0.160E-02 -.822E-03 0.239E-02 -.224E+02 0.528E+02 0.544E+00 0.282E+02 -.203E+02 0.861E+01 -.587E+01 -.325E+02 -.919E+01 -.160E-02 -.822E-03 -.239E-02 -.224E+02 -.528E+02 0.544E+00 0.282E+02 0.203E+02 0.861E+01 -.587E+01 0.325E+02 -.919E+01 -.160E-02 0.822E-03 -.239E-02 0.224E+02 -.528E+02 -.544E+00 -.282E+02 0.203E+02 -.861E+01 0.587E+01 0.325E+02 0.919E+01 0.160E-02 0.822E-03 0.239E-02 0.199E+02 -.108E+03 0.144E+03 -.562E+02 0.102E+03 -.160E+03 0.363E+02 0.609E+01 0.166E+02 0.530E-03 -.766E-03 0.160E-02 -.199E+02 -.108E+03 -.144E+03 0.562E+02 0.102E+03 0.160E+03 -.363E+02 0.609E+01 -.166E+02 -.529E-03 -.766E-03 -.160E-02 -.199E+02 0.108E+03 -.144E+03 0.562E+02 -.102E+03 0.160E+03 -.363E+02 -.609E+01 -.166E+02 -.530E-03 0.766E-03 -.160E-02 0.199E+02 0.108E+03 0.144E+03 -.562E+02 -.102E+03 -.160E+03 0.363E+02 -.609E+01 0.166E+02 0.529E-03 0.766E-03 0.160E-02 0.240E+02 0.112E+03 0.904E+02 -.613E+02 -.101E+03 -.903E+02 0.373E+02 -.113E+02 -.953E-01 -.218E-03 0.207E-02 -.277E-02 -.240E+02 0.112E+03 -.904E+02 0.613E+02 -.101E+03 0.903E+02 -.373E+02 -.113E+02 0.953E-01 0.218E-03 0.207E-02 0.277E-02 -.240E+02 -.112E+03 -.904E+02 0.613E+02 0.101E+03 0.903E+02 -.373E+02 0.113E+02 0.953E-01 0.218E-03 -.207E-02 0.277E-02 0.240E+02 -.112E+03 0.904E+02 -.613E+02 0.101E+03 -.903E+02 0.373E+02 0.113E+02 -.953E-01 -.218E-03 -.207E-02 -.277E-02 -.187E+02 0.338E+02 -.287E+02 0.398E+02 -.117E+02 0.414E+02 -.211E+02 -.222E+02 -.128E+02 0.442E-03 -.228E-03 -.147E-03 0.187E+02 0.338E+02 0.287E+02 -.398E+02 -.117E+02 -.414E+02 0.211E+02 -.222E+02 0.128E+02 -.442E-03 -.228E-03 0.147E-03 0.187E+02 -.338E+02 0.287E+02 -.398E+02 0.117E+02 -.414E+02 0.211E+02 0.222E+02 0.128E+02 -.442E-03 0.228E-03 0.147E-03 -.187E+02 -.338E+02 -.287E+02 0.398E+02 0.117E+02 0.414E+02 -.211E+02 0.222E+02 -.128E+02 0.442E-03 0.228E-03 -.147E-03 0.364E+02 -.911E-05 -.482E+02 -.648E+02 -.152E-11 0.256E+02 0.284E+02 -.271E-19 0.226E+02 -.916E-04 0.419E-07 -.208E-02 -.364E+02 0.911E-05 0.482E+02 0.648E+02 0.105E-11 -.256E+02 -.284E+02 0.271E-19 -.226E+02 0.916E-04 -.419E-07 0.208E-02 -.723E+02 -.733E-05 -.361E+02 0.801E+02 0.437E-13 0.376E+02 -.785E+01 0.000E+00 -.143E+01 0.590E-05 -.620E-07 0.158E-03 0.723E+02 0.733E-05 0.361E+02 -.801E+02 0.181E-12 -.376E+02 0.785E+01 0.000E+00 0.143E+01 -.590E-05 0.620E-07 -.158E-03 0.318E+02 0.305E-06 -.918E+02 -.357E+02 0.217E-12 0.993E+02 0.401E+01 0.000E+00 -.745E+01 0.223E-04 -.561E-07 0.395E-04 -.318E+02 -.305E-06 0.918E+02 0.357E+02 -.102E-12 -.993E+02 -.401E+01 0.000E+00 0.745E+01 -.223E-04 0.561E-07 -.395E-04 -.530E+02 0.532E-06 -.390E+02 0.598E+02 0.654E-12 0.420E+02 -.674E+01 -.424E-21 -.292E+01 0.799E-03 0.413E-09 0.394E-03 0.530E+02 -.532E-06 0.390E+02 -.598E+02 -.711E-12 -.420E+02 0.674E+01 0.424E-21 0.292E+01 -.799E-03 -.414E-09 -.394E-03 0.489E+02 0.166E-05 -.879E+02 -.542E+02 0.174E-11 0.945E+02 0.527E+01 0.000E+00 -.658E+01 -.589E-06 0.338E-07 0.682E-04 -.489E+02 -.166E-05 0.879E+02 0.542E+02 -.178E-11 -.945E+02 -.527E+01 0.000E+00 0.658E+01 0.589E-06 -.338E-07 -.682E-04 -.366E+02 0.277E+02 -.476E+02 0.410E+02 -.297E+02 0.527E+02 -.443E+01 0.197E+01 -.506E+01 0.375E-03 -.275E-03 0.521E-03 0.366E+02 0.277E+02 0.476E+02 -.410E+02 -.297E+02 -.527E+02 0.443E+01 0.197E+01 0.506E+01 -.375E-03 -.276E-03 -.520E-03 0.366E+02 -.277E+02 0.476E+02 -.410E+02 0.297E+02 -.527E+02 0.443E+01 -.197E+01 0.506E+01 -.375E-03 0.275E-03 -.521E-03 -.366E+02 -.277E+02 -.476E+02 0.410E+02 0.297E+02 0.527E+02 -.443E+01 -.197E+01 -.506E+01 0.375E-03 0.276E-03 0.520E-03 0.393E+02 0.658E+02 0.205E+02 -.434E+02 -.720E+02 -.225E+02 0.406E+01 0.615E+01 0.198E+01 -.300E-03 -.642E-03 -.172E-04 -.393E+02 0.658E+02 -.205E+02 0.434E+02 -.720E+02 0.225E+02 -.406E+01 0.615E+01 -.198E+01 0.300E-03 -.641E-03 0.171E-04 -.393E+02 -.658E+02 -.205E+02 0.434E+02 0.720E+02 0.225E+02 -.406E+01 -.615E+01 -.198E+01 0.300E-03 0.642E-03 0.172E-04 0.393E+02 -.658E+02 0.205E+02 -.434E+02 0.720E+02 -.225E+02 0.406E+01 -.615E+01 0.198E+01 -.300E-03 0.641E-03 -.171E-04 -.615E+02 -.176E+02 0.479E+02 0.684E+02 0.172E+02 -.518E+02 -.687E+01 0.521E+00 0.390E+01 0.587E-03 -.115E-03 -.209E-03 0.615E+02 -.176E+02 -.479E+02 -.684E+02 0.172E+02 0.518E+02 0.687E+01 0.521E+00 -.390E+01 -.586E-03 -.115E-03 0.209E-03 0.615E+02 0.176E+02 -.479E+02 -.684E+02 -.172E+02 0.518E+02 0.687E+01 -.521E+00 -.390E+01 -.587E-03 0.115E-03 0.209E-03 -.615E+02 0.176E+02 0.479E+02 0.684E+02 -.172E+02 -.518E+02 -.687E+01 -.521E+00 0.390E+01 0.586E-03 0.115E-03 -.209E-03 -.226E+02 -.461E+02 -.242E+02 0.242E+02 0.497E+02 0.309E+02 -.166E+01 -.359E+01 -.678E+01 0.127E-03 0.618E-06 0.257E-03 0.226E+02 -.461E+02 0.242E+02 -.242E+02 0.497E+02 -.309E+02 0.166E+01 -.359E+01 0.678E+01 -.127E-03 0.587E-06 -.257E-03 0.226E+02 0.461E+02 0.242E+02 -.242E+02 -.497E+02 -.309E+02 0.166E+01 0.359E+01 0.678E+01 -.127E-03 -.618E-06 -.257E-03 -.226E+02 0.461E+02 -.242E+02 0.242E+02 -.497E+02 0.309E+02 -.166E+01 0.359E+01 -.678E+01 0.127E-03 -.587E-06 0.257E-03 -.490E+02 0.233E+02 0.644E+02 0.541E+02 -.230E+02 -.710E+02 -.511E+01 -.402E+00 0.661E+01 -.182E-03 0.232E-03 0.212E-03 0.490E+02 0.233E+02 -.644E+02 -.541E+02 -.230E+02 0.710E+02 0.511E+01 -.402E+00 -.661E+01 0.182E-03 0.232E-03 -.212E-03 0.490E+02 -.233E+02 -.644E+02 -.541E+02 0.230E+02 0.710E+02 0.511E+01 0.402E+00 -.661E+01 0.182E-03 -.232E-03 -.212E-03 -.490E+02 -.233E+02 0.644E+02 0.541E+02 0.230E+02 -.710E+02 -.511E+01 0.402E+00 0.661E+01 -.182E-03 -.232E-03 0.212E-03 -.358E+02 0.548E+02 -.238E+02 0.392E+02 -.594E+02 0.296E+02 -.333E+01 0.452E+01 -.586E+01 -.674E-04 0.177E-03 -.313E-03 0.358E+02 0.548E+02 0.238E+02 -.392E+02 -.594E+02 -.296E+02 0.333E+01 0.452E+01 0.586E+01 0.673E-04 0.177E-03 0.313E-03 0.358E+02 -.548E+02 0.238E+02 -.392E+02 0.594E+02 -.296E+02 0.333E+01 -.452E+01 0.586E+01 0.674E-04 -.177E-03 0.313E-03 -.358E+02 -.548E+02 -.238E+02 0.392E+02 0.594E+02 0.296E+02 -.333E+01 -.452E+01 -.586E+01 -.673E-04 -.177E-03 -.313E-03 -.296E+01 0.800E+02 -.289E+01 0.367E+01 -.877E+02 0.228E+01 -.747E+00 0.764E+01 0.611E+00 0.917E-04 0.258E-05 -.306E-05 0.296E+01 0.800E+02 0.289E+01 -.367E+01 -.877E+02 -.228E+01 0.747E+00 0.764E+01 -.611E+00 -.917E-04 0.259E-05 0.308E-05 0.296E+01 -.800E+02 0.289E+01 -.367E+01 0.877E+02 -.228E+01 0.747E+00 -.764E+01 -.611E+00 -.917E-04 -.258E-05 0.306E-05 -.296E+01 -.800E+02 -.289E+01 0.367E+01 0.877E+02 0.228E+01 -.747E+00 -.764E+01 0.611E+00 0.917E-04 -.259E-05 -.308E-05 0.453E+02 -.102E+02 0.207E+02 -.521E+02 0.119E+02 -.245E+02 0.673E+01 -.174E+01 0.376E+01 -.852E-04 0.154E-03 0.106E-03 -.453E+02 -.102E+02 -.207E+02 0.521E+02 0.119E+02 0.245E+02 -.673E+01 -.174E+01 -.376E+01 0.852E-04 0.154E-03 -.106E-03 -.453E+02 0.102E+02 -.207E+02 0.521E+02 -.119E+02 0.245E+02 -.673E+01 0.174E+01 -.376E+01 0.852E-04 -.154E-03 -.106E-03 0.453E+02 0.102E+02 0.207E+02 -.521E+02 -.119E+02 -.245E+02 0.673E+01 0.174E+01 0.376E+01 -.852E-04 -.154E-03 0.106E-03 -.588E+02 -.571E-05 0.161E+02 0.658E+02 -.498E-12 -.186E+02 -.703E+01 0.000E+00 0.245E+01 -.117E-02 -.246E-07 0.255E-03 0.588E+02 0.571E-05 -.161E+02 -.658E+02 0.337E-12 0.186E+02 0.703E+01 0.000E+00 -.245E+01 0.117E-02 0.246E-07 -.255E-03 0.130E+02 -.106E-05 -.787E+02 -.134E+02 -.631E-13 0.868E+02 0.370E+00 0.529E-22 -.808E+01 -.215E-04 -.196E-07 -.654E-03 -.130E+02 0.106E-05 0.787E+02 0.134E+02 0.181E-14 -.868E+02 -.370E+00 -.529E-22 0.808E+01 0.215E-04 0.196E-07 0.654E-03 ----------------------------------------------------------------------------------------------- -.139E-09 -.472E-10 -.582E-10 -.330E-12 -.329E-12 -.156E-12 -.125E-13 0.133E-13 -.302E-13 -.236E-10 -.185E-10 0.402E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38584 0.00000 3.90417 -0.005263 0.000000 -0.000548 5.49428 0.00000 5.41603 0.005263 0.000000 0.000548 2.97282 0.00000 8.73345 -0.001924 0.000000 -0.000730 15.90730 0.00000 0.58675 0.001924 0.000000 0.000730 22.86959 4.95742 7.81645 -0.001622 -0.004381 0.001566 15.75459 4.95742 1.39669 0.001622 -0.004381 -0.001566 5.88256 3.03601 1.45021 0.001622 0.004381 -0.001566 12.99756 3.03601 7.86998 -0.001622 0.004381 0.001566 9.44006 0.00000 4.66010 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50404 3.99671 4.68686 0.000000 0.000000 -0.000000 14.37607 3.99671 4.63333 0.000000 0.000000 -0.000000 19.56068 4.00211 2.21030 -0.004098 0.009098 0.006727 19.06350 4.00211 7.00284 0.004098 0.009098 -0.006727 9.19147 3.99132 7.05637 0.004098 -0.009098 -0.006727 9.68865 3.99132 2.26383 -0.004098 -0.009098 0.006727 21.20551 5.27737 4.75337 -0.028012 0.002062 -0.013857 17.41868 5.27737 4.45977 0.028012 0.002062 0.013857 7.54664 2.71606 4.51330 0.028012 -0.002062 0.013857 11.33347 2.71606 4.80690 -0.028012 -0.002062 -0.013857 16.95033 2.72654 9.22227 0.003393 0.016287 -0.012452 21.67385 2.72654 -0.00913 -0.003393 0.016287 0.012452 11.80182 5.26689 0.04439 -0.003393 -0.016287 0.012452 7.07830 5.26689 9.27580 0.003393 -0.016287 -0.012452 3.88026 0.00000 2.51787 -0.004343 0.000000 0.016397 14.99985 0.00000 6.80233 0.004343 0.000000 -0.016397 2.23895 0.00000 5.68068 -0.007627 0.000000 0.009463 16.64117 0.00000 3.63951 0.007627 0.000000 -0.009463 23.24605 6.20498 1.17505 0.004819 0.001067 -0.003516 15.37813 6.20498 8.03809 -0.004819 0.001067 0.003516 5.50610 1.78845 8.09162 -0.004819 -0.001067 0.003516 13.37401 1.78845 1.22858 0.004819 -0.001067 -0.003516 20.34346 3.85492 8.56943 -0.023543 -0.001192 -0.007387 18.28072 3.85492 0.64371 0.023543 -0.001192 0.007387 8.40869 4.13851 0.69724 0.023543 0.001192 0.007387 10.47143 4.13851 8.62295 -0.023543 0.001192 -0.007387 20.79749 4.15066 3.88299 0.008977 0.005675 -0.001271 17.82669 4.15066 5.33015 -0.008977 0.005675 0.001271 7.95466 3.84277 5.38368 -0.008977 -0.005675 0.001271 10.92546 3.84277 3.93651 0.008977 -0.005675 -0.001271 20.62266 5.11433 6.09767 0.007906 0.006422 0.008872 18.00152 5.11433 3.11547 -0.007906 0.006422 -0.008872 8.12949 2.87910 3.16900 -0.007906 -0.006422 -0.008872 10.75063 2.87910 6.15119 0.007906 -0.006422 0.008872 20.75818 6.57441 4.13787 0.016328 0.003527 0.001835 17.86600 6.57441 5.07527 -0.016328 0.003527 -0.001835 7.99397 1.41902 5.12880 -0.016328 -0.003527 -0.001835 10.88615 1.41902 4.19140 0.016328 -0.003527 0.001835 20.29141 1.43784 8.83165 -0.004180 0.004197 -0.005568 18.33277 1.43784 0.38149 0.004180 0.004197 0.005568 8.46074 6.55559 0.43502 0.004180 -0.004197 0.005568 10.41938 6.55559 8.88518 -0.004180 -0.004197 -0.005568 21.14050 2.91513 1.37313 -0.008000 -0.004357 -0.009605 17.48369 2.91513 7.84001 0.008000 -0.004357 0.009605 7.61165 5.07830 7.89354 0.008000 0.004357 0.009605 11.26846 5.07830 1.42666 -0.008000 0.004357 -0.009605 22.69205 5.35409 4.85782 -0.034115 0.002437 -0.006702 15.93213 5.35409 4.35532 0.034115 0.002437 0.006702 6.06010 2.63934 4.40885 0.034115 -0.002437 0.006702 12.82002 2.63934 4.91134 -0.034115 -0.002437 -0.006702 3.39887 2.67629 0.11358 0.034356 -0.005363 -0.000722 15.48124 2.67629 9.20661 -0.034356 -0.005363 0.000722 25.35328 5.31714 9.15308 -0.034356 0.005363 0.000722 13.27090 5.31714 0.06006 0.034356 0.005363 -0.000722 0.71905 0.00000 1.94992 0.004300 0.000000 0.003353 18.16106 0.00000 7.37028 -0.004300 0.000000 -0.003353 9.97162 0.00000 6.61561 0.014904 0.000000 0.015083 8.90850 0.00000 2.70458 -0.014904 0.000000 -0.015083 3.58839 2.75464 6.07023 0.012961 -0.004107 0.009212 15.29173 2.75464 3.24996 -0.012961 -0.004107 -0.009212 25.16376 5.23879 3.19644 -0.012961 0.004107 -0.009212 13.46042 5.23879 6.01670 0.012961 0.004107 0.009212 20.26470 5.81098 1.50681 -0.004845 0.011954 0.002348 18.35948 5.81098 7.70633 0.004845 0.011954 -0.002348 8.48744 2.18245 7.75986 0.004845 -0.011954 -0.002348 10.39267 2.18245 1.56034 -0.004845 -0.011954 0.002348 19.74454 2.24266 6.13794 0.009981 -0.007264 -0.001553 18.87964 2.24266 3.07520 -0.009981 -0.007264 0.001553 9.00761 5.75077 3.12873 -0.009981 0.007264 0.001553 9.87250 5.75077 6.19147 0.009981 0.007264 -0.001553 3.59731 2.98385 3.16069 -0.008264 -0.003731 -0.003565 15.28281 2.98385 6.15950 0.008264 -0.003731 0.003565 25.15484 5.00958 6.10597 0.008264 0.003731 0.003565 13.46934 5.00958 3.10717 -0.008264 0.003731 -0.003565 12.23077 0.00000 7.91939 -0.001162 0.000000 0.002103 6.64935 0.00000 1.40081 0.001162 0.000000 -0.002103 1.68433 0.00000 2.14265 -0.027277 0.000000 0.000031 17.19579 0.00000 7.17755 0.027277 0.000000 -0.000031 0.26921 0.00000 2.81118 0.005502 0.000000 0.012861 18.61090 0.00000 6.50901 -0.005502 0.000000 -0.012861 10.88254 0.00000 7.02675 0.007219 0.000000 -0.000332 7.99757 0.00000 2.29345 -0.007219 0.000000 0.000332 9.36813 0.00000 7.37709 0.007168 0.000000 0.009484 9.51199 0.00000 1.94311 -0.007168 0.000000 -0.009484 4.22040 2.44971 6.79214 -0.004620 -0.004308 0.006869 14.65971 2.44971 2.52806 0.004620 -0.004308 -0.006869 24.53175 5.54372 2.47453 0.004620 0.004308 -0.006869 14.09243 5.54372 6.73861 -0.004620 0.004308 0.006869 3.07399 1.94312 5.82202 0.001371 -0.004290 -0.001620 15.80613 1.94312 3.49818 -0.001371 -0.004290 0.001620 25.67816 6.05031 3.44465 -0.001371 0.004290 0.001620 12.94602 6.05031 5.76849 0.001371 0.004290 -0.001620 21.13299 5.74884 1.04139 0.012537 0.002369 0.004457 17.49119 5.74884 8.17176 -0.012537 0.002369 -0.004457 7.61916 2.24459 8.22528 -0.012537 -0.002369 -0.004457 11.26096 2.24459 1.09491 0.012537 -0.002369 0.004457 20.49469 6.25915 2.35780 -0.009407 -0.004798 0.002501 18.12949 6.25915 6.85534 0.009407 -0.004798 -0.002501 8.25746 1.73428 6.90887 0.009407 0.004798 -0.002501 10.62265 1.73428 2.41132 -0.009407 0.004798 0.002501 20.36083 2.28283 5.38210 -0.013410 0.010302 -0.004890 18.26335 2.28283 3.83104 0.013410 0.010302 0.004890 8.39132 5.71060 3.88456 0.013410 -0.010302 0.004890 10.48880 5.71060 5.43563 -0.013410 -0.010302 -0.004890 20.17097 1.69531 6.83448 0.010998 -0.006464 -0.011769 18.45322 1.69531 2.37866 -0.010998 -0.006464 0.011769 8.58118 6.29812 2.43218 -0.010998 0.006464 0.011769 10.29893 6.29812 6.88801 0.010998 0.006464 -0.011769 3.68569 2.00154 3.07627 -0.003226 0.001815 0.008578 15.19442 2.00154 6.24392 0.003226 0.001815 -0.008578 25.06645 5.99189 6.19040 0.003226 -0.001815 -0.008578 13.55773 5.99189 3.02275 -0.003226 -0.001815 0.008578 22.49717 3.18808 2.58123 0.010722 0.004174 0.004693 16.12701 3.18808 6.63191 -0.010722 0.004174 -0.004693 6.25498 4.80535 6.68544 -0.010722 -0.004174 -0.004693 12.62513 4.80535 2.63476 0.010722 -0.004174 0.004693 13.17827 0.00000 7.62092 -0.002175 0.000000 -0.015443 5.70185 0.00000 1.69928 0.002175 0.000000 0.015443 12.21271 0.00000 8.90167 -0.015933 0.000000 -0.026399 6.66740 0.00000 0.41853 0.015933 0.000000 0.026399 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2061726808 eV energy without entropy= -689.2061726808 energy(sigma->0) = -689.20617268 d Force = 0.9821418E-03[ 0.725E-03, 0.124E-02] d Energy = 0.1052038E-02-0.699E-04 d Force = 0.2527377E+01[ 0.253E+01, 0.253E+01] d Ewald = 0.2450155E+01 0.772E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001052 1 .order -0.001006 -0.001267 -0.000745 (g-gl).g = 0.280E-02 g.g = 0.296E-02 gl.gl = 0.412E-02 g(Force) = 0.290E-02 g(Stress)= 0.604E-04 ortho = 0.374E-03 gamma = 0.68032 trial = 0.39441 opt step = 0.68759 (harmonic = 0.95754) maximal distance =0.00351732 next E = -689.206469 (d E = -0.00135) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.5551179E-03 (-0.1215373E-01) number of electron 559.9999925 magnetization augmentation part 35.1064846 magnetization free energy = -0.676479479169E+03 energy without entropy= -0.676479479169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2387721E-03 (-0.2819942E-03) number of electron 559.9999925 magnetization augmentation part 35.1069190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9553 0.9553 free energy = -0.676479717941E+03 energy without entropy= -0.676479717941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1214509E-04 (-0.5527013E-05) number of electron 559.9999925 magnetization augmentation part 35.1064914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5106 1.0737 1.9474 free energy = -0.676479705796E+03 energy without entropy= -0.676479705796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4180984E-06 (-0.4090072E-05) number of electron 559.9999925 magnetization augmentation part 35.1064914 magnetization free energy = -0.676479706214E+03 energy without entropy= -0.676479706214E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2493 2 -35.2493 3 -34.9062 4 -34.9062 5 -34.8105 6 -34.8105 7 -34.8105 8 -34.8105 9 -38.8955 10 -38.9438 11 -38.8276 12 -38.8276 13 -38.8330 14 -38.8330 15 -38.8330 16 -38.8330 17 -95.0127 18 -95.0127 19 -95.0127 20 -95.0127 21 -94.6980 22 -94.6980 23 -94.6980 24 -94.6980 25 -93.7517 26 -93.7517 27 -93.2008 28 -93.2008 29 -93.0800 30 -93.0800 31 -93.0800 32 -93.0800 33 -74.2812 34 -74.2812 35 -74.2812 36 -74.2812 37 -74.5313 38 -74.5313 39 -74.5313 40 -74.5313 41 -74.4891 42 -74.4891 43 -74.4891 44 -74.4891 45 -74.6870 46 -74.6870 47 -74.6870 48 -74.6870 49 -74.4240 50 -74.4240 51 -74.4240 52 -74.4240 53 -74.3645 54 -74.3645 55 -74.3645 56 -74.3645 57 -74.5997 58 -74.5997 59 -74.5997 60 -74.5997 61 -74.0311 62 -74.0311 63 -74.0311 64 -74.0311 65 -75.0161 66 -75.0161 67 -74.6891 68 -74.6891 69 -74.9249 70 -74.9249 71 -74.9249 72 -74.9249 73 -74.7179 74 -74.7179 75 -74.7179 76 -74.7179 77 -75.2364 78 -75.2363 79 -75.2364 80 -75.2363 81 -74.9313 82 -74.9312 83 -74.9313 84 -74.9312 85 -74.9053 86 -74.9053 87 -38.5058 88 -38.5058 89 -38.9285 90 -38.9285 91 -37.8325 92 -37.8325 93 -38.7688 94 -38.7688 95 -38.0579 96 -38.0580 97 -38.0579 98 -38.0580 99 -38.3957 100 -38.3958 101 -38.3957 102 -38.3958 103 -38.1361 104 -38.1362 105 -38.1361 106 -38.1362 107 -38.3214 108 -38.3215 109 -38.3214 110 -38.3215 111 -38.9264 112 -38.9264 113 -38.9264 114 -38.9264 115 -38.7335 116 -38.7335 117 -38.7335 118 -38.7335 119 -38.4291 120 -38.4291 121 -38.4291 122 -38.4291 123 -38.2304 124 -38.2303 125 -38.2304 126 -38.2303 127 -38.4031 128 -38.4031 129 -38.5346 130 -38.5346 E-fermi : -0.0364 XC(G=0): -8.6718 alpha+bet : -7.9224 Fermi energy: -0.0364313564 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9741 2.00000 2 -27.9741 2.00000 3 -27.6490 2.00000 4 -27.6489 2.00000 5 -27.5481 2.00000 6 -27.5481 2.00000 7 -27.5418 2.00000 8 -27.5417 2.00000 9 -23.4598 2.00000 10 -23.4504 2.00000 11 -23.3922 2.00000 12 -23.3891 2.00000 13 -23.1271 2.00000 14 -23.1214 2.00000 15 -23.0671 2.00000 16 -23.0622 2.00000 17 -19.9919 2.00000 18 -19.9575 2.00000 19 -19.9319 2.00000 20 -19.8928 2.00000 21 -19.7722 2.00000 22 -19.7479 2.00000 23 -19.7252 2.00000 24 -19.7246 2.00000 25 -19.6793 2.00000 26 -19.6530 2.00000 27 -19.6245 2.00000 28 -19.6228 2.00000 29 -19.5532 2.00000 30 -19.5446 2.00000 31 -19.5428 2.00000 32 -19.5366 2.00000 33 -19.5317 2.00000 34 -19.5146 2.00000 35 -19.4868 2.00000 36 -19.4778 2.00000 37 -19.3005 2.00000 38 -19.2672 2.00000 39 -19.2201 2.00000 40 -19.2197 2.00000 41 -19.2165 2.00000 42 -19.2052 2.00000 43 -19.1837 2.00000 44 -19.1822 2.00000 45 -19.1720 2.00000 46 -19.1700 2.00000 47 -19.1114 2.00000 48 -19.0996 2.00000 49 -19.0870 2.00000 50 -19.0448 2.00000 51 -18.9713 2.00000 52 -18.9326 2.00000 53 -18.9307 2.00000 54 -18.9221 2.00000 55 -18.8865 2.00000 56 -18.8709 2.00000 57 -18.8682 2.00000 58 -18.8646 2.00000 59 -18.8304 2.00000 60 -18.8110 2.00000 61 -18.7744 2.00000 62 -18.7511 2.00000 63 -13.4277 2.00000 64 -13.4262 2.00000 65 -12.8594 2.00000 66 -12.8538 2.00000 67 -12.7935 2.00000 68 -12.7905 2.00000 69 -12.7185 2.00000 70 -12.7160 2.00000 71 -11.4872 2.00000 72 -11.4870 2.00000 73 -11.4809 2.00000 74 -11.4785 2.00000 75 -11.4485 2.00000 76 -11.4484 2.00000 77 -11.1864 2.00000 78 -11.1817 2.00000 79 -11.1616 2.00000 80 -11.1566 2.00000 81 -11.1540 2.00000 82 -11.1516 2.00000 83 -11.1294 2.00000 84 -11.1238 2.00000 85 -11.0984 2.00000 86 -11.0943 2.00000 87 -11.0679 2.00000 88 -11.0641 2.00000 89 -11.0454 2.00000 90 -11.0407 2.00000 91 -11.0385 2.00000 92 -11.0382 2.00000 93 -11.0289 2.00000 94 -11.0270 2.00000 95 -9.4791 2.00000 96 -9.3048 2.00000 97 -9.2763 2.00000 98 -9.1011 2.00000 99 -9.0739 2.00000 100 -8.8307 2.00000 101 -8.8251 2.00000 102 -8.6752 2.00000 103 -8.0580 2.00000 104 -7.8957 2.00000 105 -7.8501 2.00000 106 -7.7079 2.00000 107 -7.6984 2.00000 108 -7.6730 2.00000 109 -7.6179 2.00000 110 -7.5827 2.00000 111 -7.5786 2.00000 112 -7.5099 2.00000 113 -7.4717 2.00000 114 -7.4497 2.00000 115 -7.4219 2.00000 116 -7.4213 2.00000 117 -7.3973 2.00000 118 -7.3334 2.00000 119 -7.3203 2.00000 120 -7.2899 2.00000 121 -7.2633 2.00000 122 -7.1866 2.00000 123 -7.1789 2.00000 124 -7.0601 2.00000 125 -7.0219 2.00000 126 -6.9724 2.00000 127 -6.9693 2.00000 128 -6.8569 2.00000 129 -6.7873 2.00000 130 -6.7461 2.00000 131 -6.6481 2.00000 132 -6.6464 2.00000 133 -6.6365 2.00000 134 -6.5961 2.00000 135 -6.5672 2.00000 136 -6.5191 2.00000 137 -6.3793 2.00000 138 -6.3687 2.00000 139 -6.3486 2.00000 140 -6.2402 2.00000 141 -6.2156 2.00000 142 -6.2088 2.00000 143 -6.0934 2.00000 144 -6.0828 2.00000 145 -5.9439 2.00000 146 -5.9434 2.00000 147 -5.7530 2.00000 148 -5.7104 2.00000 149 -5.3430 2.00000 150 -5.3037 2.00000 151 -5.1706 2.00000 152 -5.1471 2.00000 153 -4.9357 2.00000 154 -4.8596 2.00000 155 -4.8558 2.00000 156 -4.8427 2.00000 157 -4.7752 2.00000 158 -4.6723 2.00000 159 -4.6033 2.00000 160 -4.5825 2.00000 161 -4.5702 2.00000 162 -4.5019 2.00000 163 -4.4461 2.00000 164 -4.4133 2.00000 165 -4.3404 2.00000 166 -4.2997 2.00000 167 -4.1453 2.00000 168 -4.1332 2.00000 169 -3.8224 2.00000 170 -3.7561 2.00000 171 -3.7393 2.00000 172 -3.6955 2.00000 173 -3.6468 2.00000 174 -3.6034 2.00000 175 -3.5399 2.00000 176 -3.5032 2.00000 177 -3.4861 2.00000 178 -3.4559 2.00000 179 -3.4186 2.00000 180 -3.3616 2.00000 181 -3.2793 2.00000 182 -3.2593 2.00000 183 -3.2536 2.00000 184 -3.2419 2.00000 185 -3.2111 2.00000 186 -3.1872 2.00000 187 -3.1783 2.00000 188 -3.1404 2.00000 189 -3.1346 2.00000 190 -3.1028 2.00000 191 -3.0636 2.00000 192 -2.9954 2.00000 193 -2.9802 2.00000 194 -2.9724 2.00000 195 -2.9138 2.00000 196 -2.8628 2.00000 197 -2.8389 2.00000 198 -2.8334 2.00000 199 -2.8270 2.00000 200 -2.7599 2.00000 201 -2.7510 2.00000 202 -2.6880 2.00000 203 -2.5878 2.00000 204 -2.5778 2.00000 205 -2.5618 2.00000 206 -2.5366 2.00000 207 -2.5283 2.00000 208 -2.5041 2.00000 209 -2.4104 2.00000 210 -2.3895 2.00000 211 -2.3259 2.00000 212 -2.2829 2.00000 213 -2.2727 2.00000 214 -2.2439 2.00000 215 -2.2225 2.00000 216 -2.2142 2.00000 217 -2.1529 2.00000 218 -2.1292 2.00000 219 -2.0776 2.00000 220 -2.0031 2.00000 221 -1.9758 2.00000 222 -1.9533 2.00000 223 -1.9148 2.00000 224 -1.7656 2.00000 225 -1.7653 2.00000 226 -1.7637 2.00000 227 -1.7341 2.00000 228 -1.6921 2.00000 229 -1.5838 2.00000 230 -1.5725 2.00000 231 -1.5453 2.00000 232 -1.5371 2.00000 233 -1.5007 2.00000 234 -1.4900 2.00000 235 -1.4064 2.00000 236 -1.3827 2.00000 237 -1.3244 2.00000 238 -1.2803 2.00000 239 -1.2611 2.00000 240 -1.2222 2.00000 241 -1.2106 2.00000 242 -1.1884 2.00000 243 -1.1833 2.00000 244 -1.1817 2.00000 245 -1.1405 2.00000 246 -1.0931 2.00000 247 -1.0827 2.00000 248 -1.0568 2.00000 249 -1.0505 2.00000 250 -1.0450 2.00000 251 -1.0371 2.00000 252 -0.9658 2.00000 253 -0.9647 2.00000 254 -0.9643 2.00000 255 -0.9485 2.00000 256 -0.9176 2.00000 257 -0.9055 2.00000 258 -0.8830 2.00000 259 -0.8758 2.00000 260 -0.8678 2.00000 261 -0.8508 2.00000 262 -0.8491 2.00000 263 -0.8362 2.00000 264 -0.8269 2.00000 265 -0.8094 2.00000 266 -0.8009 2.00000 267 -0.7429 2.00000 268 -0.7369 2.00000 269 -0.7142 2.00000 270 -0.7073 2.00000 271 -0.6629 2.00000 272 -0.6474 2.00000 273 -0.6470 2.00000 274 -0.6345 2.00000 275 -0.5705 2.00000 276 -0.5540 2.00000 277 -0.5498 2.00000 278 -0.5442 2.00000 279 -0.3610 2.00000 280 -0.3477 2.00000 281 4.6611 0.00000 282 5.7896 0.00000 283 6.0144 0.00000 284 6.2983 0.00000 285 6.4114 0.00000 286 6.6022 0.00000 287 6.6414 0.00000 288 6.7208 0.00000 289 6.8700 0.00000 290 6.9314 0.00000 291 7.0717 0.00000 292 7.1363 0.00000 293 7.1458 0.00000 294 7.2175 0.00000 295 7.3157 0.00000 296 7.3253 0.00000 297 7.3765 0.00000 298 7.4401 0.00000 299 7.5979 0.00000 300 7.6634 0.00000 301 7.6769 0.00000 302 7.6969 0.00000 303 7.7738 0.00000 304 7.7746 0.00000 305 7.7765 0.00000 306 7.8090 0.00000 307 7.8376 0.00000 308 7.9136 0.00000 309 7.9389 0.00000 310 8.0033 0.00000 311 8.0134 0.00000 312 8.0369 0.00000 313 8.0606 0.00000 314 8.1013 0.00000 315 8.1489 0.00000 316 8.1584 0.00000 317 8.1594 0.00000 318 8.1771 0.00000 319 8.2091 0.00000 320 8.2766 0.00000 321 8.2799 0.00000 322 8.2803 0.00000 323 8.3291 0.00000 324 8.4273 0.00000 325 8.4291 0.00000 326 8.4323 0.00000 327 8.4838 0.00000 328 8.4998 0.00000 329 8.5289 0.00000 330 8.6173 0.00000 331 8.6639 0.00000 332 8.6728 0.00000 333 8.6899 0.00000 334 8.6925 0.00000 335 8.7299 0.00000 336 8.7701 0.00000 337 8.7942 0.00000 338 8.8033 0.00000 339 8.9263 0.00000 340 8.9287 0.00000 341 8.9317 0.00000 342 8.9627 0.00000 343 9.0029 0.00000 344 9.0130 0.00000 345 9.0330 0.00000 346 9.0472 0.00000 347 9.1249 0.00000 348 9.1623 0.00000 349 9.1815 0.00000 350 9.2099 0.00000 351 9.2408 0.00000 352 9.2552 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9741 2.00000 2 -27.9741 2.00000 3 -27.6489 2.00000 4 -27.6489 2.00000 5 -27.5481 2.00000 6 -27.5481 2.00000 7 -27.5417 2.00000 8 -27.5417 2.00000 9 -23.4590 2.00000 10 -23.4512 2.00000 11 -23.3931 2.00000 12 -23.3883 2.00000 13 -23.1276 2.00000 14 -23.1209 2.00000 15 -23.0665 2.00000 16 -23.0628 2.00000 17 -19.9918 2.00000 18 -19.9578 2.00000 19 -19.9314 2.00000 20 -19.8937 2.00000 21 -19.7693 2.00000 22 -19.7470 2.00000 23 -19.7281 2.00000 24 -19.7250 2.00000 25 -19.6794 2.00000 26 -19.6517 2.00000 27 -19.6258 2.00000 28 -19.6246 2.00000 29 -19.5528 2.00000 30 -19.5462 2.00000 31 -19.5405 2.00000 32 -19.5381 2.00000 33 -19.5290 2.00000 34 -19.5160 2.00000 35 -19.4820 2.00000 36 -19.4815 2.00000 37 -19.2976 2.00000 38 -19.2696 2.00000 39 -19.2240 2.00000 40 -19.2205 2.00000 41 -19.2141 2.00000 42 -19.2075 2.00000 43 -19.1856 2.00000 44 -19.1801 2.00000 45 -19.1705 2.00000 46 -19.1695 2.00000 47 -19.1061 2.00000 48 -19.1059 2.00000 49 -19.0784 2.00000 50 -19.0508 2.00000 51 -18.9706 2.00000 52 -18.9325 2.00000 53 -18.9317 2.00000 54 -18.9224 2.00000 55 -18.8870 2.00000 56 -18.8701 2.00000 57 -18.8672 2.00000 58 -18.8649 2.00000 59 -18.8304 2.00000 60 -18.8110 2.00000 61 -18.7745 2.00000 62 -18.7512 2.00000 63 -13.4270 2.00000 64 -13.4269 2.00000 65 -12.8570 2.00000 66 -12.8563 2.00000 67 -12.7923 2.00000 68 -12.7918 2.00000 69 -12.7173 2.00000 70 -12.7168 2.00000 71 -11.4874 2.00000 72 -11.4870 2.00000 73 -11.4801 2.00000 74 -11.4792 2.00000 75 -11.4485 2.00000 76 -11.4484 2.00000 77 -11.1844 2.00000 78 -11.1842 2.00000 79 -11.1613 2.00000 80 -11.1611 2.00000 81 -11.1502 2.00000 82 -11.1500 2.00000 83 -11.1276 2.00000 84 -11.1274 2.00000 85 -11.0960 2.00000 86 -11.0959 2.00000 87 -11.0660 2.00000 88 -11.0659 2.00000 89 -11.0436 2.00000 90 -11.0432 2.00000 91 -11.0385 2.00000 92 -11.0383 2.00000 93 -11.0278 2.00000 94 -11.0278 2.00000 95 -9.4694 2.00000 96 -9.3291 2.00000 97 -9.2616 2.00000 98 -9.1341 2.00000 99 -9.0155 2.00000 100 -8.8839 2.00000 101 -8.7950 2.00000 102 -8.6794 2.00000 103 -8.0453 2.00000 104 -7.9224 2.00000 105 -7.8516 2.00000 106 -7.6978 2.00000 107 -7.6901 2.00000 108 -7.6688 2.00000 109 -7.6124 2.00000 110 -7.6096 2.00000 111 -7.5483 2.00000 112 -7.5340 2.00000 113 -7.4601 2.00000 114 -7.4316 2.00000 115 -7.4193 2.00000 116 -7.4185 2.00000 117 -7.3736 2.00000 118 -7.3662 2.00000 119 -7.3103 2.00000 120 -7.3020 2.00000 121 -7.2479 2.00000 122 -7.2016 2.00000 123 -7.1525 2.00000 124 -7.0805 2.00000 125 -7.0119 2.00000 126 -7.0007 2.00000 127 -6.9724 2.00000 128 -6.9323 2.00000 129 -6.7362 2.00000 130 -6.7160 2.00000 131 -6.6865 2.00000 132 -6.6449 2.00000 133 -6.6085 2.00000 134 -6.5778 2.00000 135 -6.5530 2.00000 136 -6.5183 2.00000 137 -6.4240 2.00000 138 -6.3588 2.00000 139 -6.3426 2.00000 140 -6.2357 2.00000 141 -6.2257 2.00000 142 -6.2087 2.00000 143 -6.0877 2.00000 144 -6.0856 2.00000 145 -5.9513 2.00000 146 -5.9340 2.00000 147 -5.7434 2.00000 148 -5.7201 2.00000 149 -5.3314 2.00000 150 -5.3107 2.00000 151 -5.1933 2.00000 152 -5.1428 2.00000 153 -4.9062 2.00000 154 -4.8904 2.00000 155 -4.8508 2.00000 156 -4.7919 2.00000 157 -4.7632 2.00000 158 -4.7216 2.00000 159 -4.5946 2.00000 160 -4.5799 2.00000 161 -4.5434 2.00000 162 -4.5262 2.00000 163 -4.4351 2.00000 164 -4.4251 2.00000 165 -4.3285 2.00000 166 -4.3284 2.00000 167 -4.1544 2.00000 168 -4.1282 2.00000 169 -3.8325 2.00000 170 -3.7709 2.00000 171 -3.7172 2.00000 172 -3.6930 2.00000 173 -3.6375 2.00000 174 -3.6066 2.00000 175 -3.5631 2.00000 176 -3.5292 2.00000 177 -3.4689 2.00000 178 -3.4556 2.00000 179 -3.4118 2.00000 180 -3.3848 2.00000 181 -3.2683 2.00000 182 -3.2591 2.00000 183 -3.2329 2.00000 184 -3.2329 2.00000 185 -3.1892 2.00000 186 -3.1791 2.00000 187 -3.1718 2.00000 188 -3.1683 2.00000 189 -3.1319 2.00000 190 -3.1033 2.00000 191 -3.0673 2.00000 192 -2.9867 2.00000 193 -2.9813 2.00000 194 -2.9517 2.00000 195 -2.9254 2.00000 196 -2.8974 2.00000 197 -2.8750 2.00000 198 -2.8338 2.00000 199 -2.8048 2.00000 200 -2.7440 2.00000 201 -2.7127 2.00000 202 -2.7027 2.00000 203 -2.5839 2.00000 204 -2.5684 2.00000 205 -2.5545 2.00000 206 -2.5443 2.00000 207 -2.5243 2.00000 208 -2.5089 2.00000 209 -2.4217 2.00000 210 -2.3856 2.00000 211 -2.3095 2.00000 212 -2.3080 2.00000 213 -2.2522 2.00000 214 -2.2461 2.00000 215 -2.2136 2.00000 216 -2.2033 2.00000 217 -2.1613 2.00000 218 -2.1291 2.00000 219 -2.1195 2.00000 220 -1.9911 2.00000 221 -1.9852 2.00000 222 -1.9461 2.00000 223 -1.9025 2.00000 224 -1.7751 2.00000 225 -1.7734 2.00000 226 -1.7622 2.00000 227 -1.7206 2.00000 228 -1.7113 2.00000 229 -1.5781 2.00000 230 -1.5761 2.00000 231 -1.5335 2.00000 232 -1.5291 2.00000 233 -1.5117 2.00000 234 -1.4581 2.00000 235 -1.4048 2.00000 236 -1.3982 2.00000 237 -1.3282 2.00000 238 -1.2781 2.00000 239 -1.2748 2.00000 240 -1.2148 2.00000 241 -1.2136 2.00000 242 -1.1901 2.00000 243 -1.1802 2.00000 244 -1.1630 2.00000 245 -1.1317 2.00000 246 -1.1108 2.00000 247 -1.1021 2.00000 248 -1.0794 2.00000 249 -1.0429 2.00000 250 -1.0173 2.00000 251 -1.0133 2.00000 252 -1.0042 2.00000 253 -0.9839 2.00000 254 -0.9636 2.00000 255 -0.9312 2.00000 256 -0.9285 2.00000 257 -0.9164 2.00000 258 -0.8968 2.00000 259 -0.8817 2.00000 260 -0.8589 2.00000 261 -0.8545 2.00000 262 -0.8280 2.00000 263 -0.8174 2.00000 264 -0.7953 2.00000 265 -0.7910 2.00000 266 -0.7767 2.00000 267 -0.7723 2.00000 268 -0.7523 2.00000 269 -0.7205 2.00000 270 -0.7203 2.00000 271 -0.6854 2.00000 272 -0.6537 2.00000 273 -0.6526 2.00000 274 -0.6249 2.00000 275 -0.5766 2.00000 276 -0.5640 2.00000 277 -0.5589 2.00000 278 -0.4955 2.00000 279 -0.3692 2.00000 280 -0.3589 2.00000 281 5.0158 0.00000 282 5.1807 0.00000 283 6.1090 0.00000 284 6.2000 0.00000 285 6.4323 0.00000 286 6.6183 0.00000 287 6.6489 0.00000 288 6.7747 0.00000 289 6.9212 0.00000 290 7.0262 0.00000 291 7.1181 0.00000 292 7.2071 0.00000 293 7.2789 0.00000 294 7.3028 0.00000 295 7.3184 0.00000 296 7.3680 0.00000 297 7.3917 0.00000 298 7.5087 0.00000 299 7.5635 0.00000 300 7.5668 0.00000 301 7.6374 0.00000 302 7.6436 0.00000 303 7.7196 0.00000 304 7.7631 0.00000 305 7.7896 0.00000 306 7.7934 0.00000 307 7.8844 0.00000 308 7.9136 0.00000 309 7.9183 0.00000 310 7.9558 0.00000 311 7.9605 0.00000 312 8.0037 0.00000 313 8.0499 0.00000 314 8.0553 0.00000 315 8.0824 0.00000 316 8.1048 0.00000 317 8.1507 0.00000 318 8.1993 0.00000 319 8.2243 0.00000 320 8.2509 0.00000 321 8.3135 0.00000 322 8.3335 0.00000 323 8.3609 0.00000 324 8.4040 0.00000 325 8.4398 0.00000 326 8.4618 0.00000 327 8.4934 0.00000 328 8.4986 0.00000 329 8.5384 0.00000 330 8.5415 0.00000 331 8.5698 0.00000 332 8.6470 0.00000 333 8.6533 0.00000 334 8.7069 0.00000 335 8.7291 0.00000 336 8.7961 0.00000 337 8.7986 0.00000 338 8.8483 0.00000 339 8.8635 0.00000 340 8.9384 0.00000 341 8.9485 0.00000 342 8.9841 0.00000 343 8.9929 0.00000 344 9.0251 0.00000 345 9.0264 0.00000 346 9.0396 0.00000 347 9.1421 0.00000 348 9.1775 0.00000 349 9.1978 0.00000 350 9.2124 0.00000 351 9.2329 0.00000 352 9.2519 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9741 2.00000 2 -27.9741 2.00000 3 -27.6490 2.00000 4 -27.6489 2.00000 5 -27.5481 2.00000 6 -27.5481 2.00000 7 -27.5418 2.00000 8 -27.5417 2.00000 9 -23.4582 2.00000 10 -23.4520 2.00000 11 -23.3940 2.00000 12 -23.3874 2.00000 13 -23.1281 2.00000 14 -23.1204 2.00000 15 -23.0660 2.00000 16 -23.0634 2.00000 17 -19.9923 2.00000 18 -19.9572 2.00000 19 -19.9316 2.00000 20 -19.8933 2.00000 21 -19.7664 2.00000 22 -19.7474 2.00000 23 -19.7293 2.00000 24 -19.7270 2.00000 25 -19.6799 2.00000 26 -19.6502 2.00000 27 -19.6276 2.00000 28 -19.6256 2.00000 29 -19.5519 2.00000 30 -19.5464 2.00000 31 -19.5452 2.00000 32 -19.5301 2.00000 33 -19.5296 2.00000 34 -19.5185 2.00000 35 -19.4817 2.00000 36 -19.4815 2.00000 37 -19.2938 2.00000 38 -19.2718 2.00000 39 -19.2294 2.00000 40 -19.2231 2.00000 41 -19.2103 2.00000 42 -19.2090 2.00000 43 -19.1871 2.00000 44 -19.1762 2.00000 45 -19.1716 2.00000 46 -19.1691 2.00000 47 -19.1110 2.00000 48 -19.0965 2.00000 49 -19.0738 2.00000 50 -19.0581 2.00000 51 -18.9713 2.00000 52 -18.9318 2.00000 53 -18.9318 2.00000 54 -18.9231 2.00000 55 -18.8876 2.00000 56 -18.8691 2.00000 57 -18.8665 2.00000 58 -18.8656 2.00000 59 -18.8304 2.00000 60 -18.8110 2.00000 61 -18.7747 2.00000 62 -18.7513 2.00000 63 -13.4277 2.00000 64 -13.4262 2.00000 65 -12.8591 2.00000 66 -12.8543 2.00000 67 -12.7928 2.00000 68 -12.7908 2.00000 69 -12.7188 2.00000 70 -12.7154 2.00000 71 -11.4877 2.00000 72 -11.4868 2.00000 73 -11.4800 2.00000 74 -11.4794 2.00000 75 -11.4486 2.00000 76 -11.4483 2.00000 77 -11.1862 2.00000 78 -11.1819 2.00000 79 -11.1612 2.00000 80 -11.1575 2.00000 81 -11.1548 2.00000 82 -11.1510 2.00000 83 -11.1302 2.00000 84 -11.1232 2.00000 85 -11.0980 2.00000 86 -11.0954 2.00000 87 -11.0682 2.00000 88 -11.0637 2.00000 89 -11.0459 2.00000 90 -11.0401 2.00000 91 -11.0390 2.00000 92 -11.0380 2.00000 93 -11.0289 2.00000 94 -11.0270 2.00000 95 -9.4794 2.00000 96 -9.2982 2.00000 97 -9.2663 2.00000 98 -9.1178 2.00000 99 -9.0460 2.00000 100 -8.8690 2.00000 101 -8.8605 2.00000 102 -8.6241 2.00000 103 -8.0498 2.00000 104 -7.9105 2.00000 105 -7.8574 2.00000 106 -7.7209 2.00000 107 -7.6921 2.00000 108 -7.6666 2.00000 109 -7.6154 2.00000 110 -7.6012 2.00000 111 -7.5869 2.00000 112 -7.4716 2.00000 113 -7.4485 2.00000 114 -7.4446 2.00000 115 -7.4309 2.00000 116 -7.4050 2.00000 117 -7.3870 2.00000 118 -7.3431 2.00000 119 -7.2990 2.00000 120 -7.2907 2.00000 121 -7.2467 2.00000 122 -7.2362 2.00000 123 -7.1920 2.00000 124 -7.0833 2.00000 125 -7.0139 2.00000 126 -6.9732 2.00000 127 -6.9676 2.00000 128 -6.8893 2.00000 129 -6.8124 2.00000 130 -6.7543 2.00000 131 -6.6405 2.00000 132 -6.6305 2.00000 133 -6.6044 2.00000 134 -6.5674 2.00000 135 -6.5384 2.00000 136 -6.5305 2.00000 137 -6.4260 2.00000 138 -6.3622 2.00000 139 -6.3572 2.00000 140 -6.2314 2.00000 141 -6.2231 2.00000 142 -6.2014 2.00000 143 -6.0977 2.00000 144 -6.0792 2.00000 145 -5.9613 2.00000 146 -5.9213 2.00000 147 -5.7343 2.00000 148 -5.7301 2.00000 149 -5.3581 2.00000 150 -5.2630 2.00000 151 -5.2172 2.00000 152 -5.1389 2.00000 153 -4.9311 2.00000 154 -4.8956 2.00000 155 -4.8069 2.00000 156 -4.7924 2.00000 157 -4.7770 2.00000 158 -4.6786 2.00000 159 -4.6484 2.00000 160 -4.5689 2.00000 161 -4.5264 2.00000 162 -4.5154 2.00000 163 -4.5050 2.00000 164 -4.3671 2.00000 165 -4.3449 2.00000 166 -4.3353 2.00000 167 -4.1597 2.00000 168 -4.1230 2.00000 169 -3.8475 2.00000 170 -3.7454 2.00000 171 -3.7400 2.00000 172 -3.6874 2.00000 173 -3.6362 2.00000 174 -3.6289 2.00000 175 -3.5295 2.00000 176 -3.5087 2.00000 177 -3.5018 2.00000 178 -3.4244 2.00000 179 -3.4101 2.00000 180 -3.4089 2.00000 181 -3.2963 2.00000 182 -3.2710 2.00000 183 -3.2331 2.00000 184 -3.2272 2.00000 185 -3.1996 2.00000 186 -3.1757 2.00000 187 -3.1627 2.00000 188 -3.1542 2.00000 189 -3.1071 2.00000 190 -3.1003 2.00000 191 -3.0744 2.00000 192 -3.0106 2.00000 193 -2.9956 2.00000 194 -2.9403 2.00000 195 -2.9137 2.00000 196 -2.8863 2.00000 197 -2.8684 2.00000 198 -2.8224 2.00000 199 -2.7892 2.00000 200 -2.7405 2.00000 201 -2.7312 2.00000 202 -2.6824 2.00000 203 -2.5837 2.00000 204 -2.5800 2.00000 205 -2.5608 2.00000 206 -2.5481 2.00000 207 -2.5363 2.00000 208 -2.4916 2.00000 209 -2.4329 2.00000 210 -2.3840 2.00000 211 -2.3309 2.00000 212 -2.2754 2.00000 213 -2.2598 2.00000 214 -2.2499 2.00000 215 -2.2039 2.00000 216 -2.2016 2.00000 217 -2.1930 2.00000 218 -2.1137 2.00000 219 -2.0678 2.00000 220 -2.0172 2.00000 221 -1.9720 2.00000 222 -1.9555 2.00000 223 -1.9180 2.00000 224 -1.7877 2.00000 225 -1.7625 2.00000 226 -1.7615 2.00000 227 -1.7594 2.00000 228 -1.6958 2.00000 229 -1.5848 2.00000 230 -1.5610 2.00000 231 -1.5367 2.00000 232 -1.5179 2.00000 233 -1.5162 2.00000 234 -1.4527 2.00000 235 -1.4041 2.00000 236 -1.3929 2.00000 237 -1.3380 2.00000 238 -1.2743 2.00000 239 -1.2692 2.00000 240 -1.2489 2.00000 241 -1.2247 2.00000 242 -1.1924 2.00000 243 -1.1723 2.00000 244 -1.1679 2.00000 245 -1.1272 2.00000 246 -1.1108 2.00000 247 -1.0698 2.00000 248 -1.0646 2.00000 249 -1.0607 2.00000 250 -1.0385 2.00000 251 -1.0095 2.00000 252 -0.9993 2.00000 253 -0.9681 2.00000 254 -0.9542 2.00000 255 -0.9496 2.00000 256 -0.9137 2.00000 257 -0.9069 2.00000 258 -0.8847 2.00000 259 -0.8838 2.00000 260 -0.8801 2.00000 261 -0.8704 2.00000 262 -0.8452 2.00000 263 -0.8331 2.00000 264 -0.8022 2.00000 265 -0.7824 2.00000 266 -0.7787 2.00000 267 -0.7686 2.00000 268 -0.7245 2.00000 269 -0.7140 2.00000 270 -0.7006 2.00000 271 -0.6838 2.00000 272 -0.6764 2.00000 273 -0.6554 2.00000 274 -0.6243 2.00000 275 -0.5882 2.00000 276 -0.5637 2.00000 277 -0.5597 2.00000 278 -0.4981 2.00000 279 -0.3655 2.00000 280 -0.3520 2.00000 281 5.1996 0.00000 282 5.4065 0.00000 283 5.4448 0.00000 284 5.9873 0.00000 285 6.5579 0.00000 286 6.6562 0.00000 287 6.8701 0.00000 288 6.9380 0.00000 289 6.9750 0.00000 290 7.0919 0.00000 291 7.1275 0.00000 292 7.1520 0.00000 293 7.2827 0.00000 294 7.3620 0.00000 295 7.3779 0.00000 296 7.3811 0.00000 297 7.3979 0.00000 298 7.4450 0.00000 299 7.4510 0.00000 300 7.5463 0.00000 301 7.5895 0.00000 302 7.7374 0.00000 303 7.7473 0.00000 304 7.7678 0.00000 305 7.8056 0.00000 306 7.8391 0.00000 307 7.8593 0.00000 308 7.9051 0.00000 309 7.9073 0.00000 310 7.9496 0.00000 311 7.9851 0.00000 312 7.9991 0.00000 313 8.0293 0.00000 314 8.0542 0.00000 315 8.0795 0.00000 316 8.0853 0.00000 317 8.1338 0.00000 318 8.1483 0.00000 319 8.1810 0.00000 320 8.2479 0.00000 321 8.2512 0.00000 322 8.2687 0.00000 323 8.3991 0.00000 324 8.4044 0.00000 325 8.4337 0.00000 326 8.4664 0.00000 327 8.4974 0.00000 328 8.5112 0.00000 329 8.5668 0.00000 330 8.5808 0.00000 331 8.6402 0.00000 332 8.6964 0.00000 333 8.7007 0.00000 334 8.7345 0.00000 335 8.7455 0.00000 336 8.7765 0.00000 337 8.7931 0.00000 338 8.8025 0.00000 339 8.8242 0.00000 340 8.8477 0.00000 341 8.9099 0.00000 342 8.9100 0.00000 343 8.9330 0.00000 344 9.0284 0.00000 345 9.0612 0.00000 346 9.0626 0.00000 347 9.0716 0.00000 348 9.1015 0.00000 349 9.1431 0.00000 350 9.1966 0.00000 351 9.2417 0.00000 352 9.2433 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9741 2.00000 2 -27.9741 2.00000 3 -27.6490 2.00000 4 -27.6489 2.00000 5 -27.5481 2.00000 6 -27.5481 2.00000 7 -27.5418 2.00000 8 -27.5417 2.00000 9 -23.4595 2.00000 10 -23.4501 2.00000 11 -23.3920 2.00000 12 -23.3889 2.00000 13 -23.1274 2.00000 14 -23.1218 2.00000 15 -23.0672 2.00000 16 -23.0623 2.00000 17 -20.0002 2.00000 18 -19.9682 2.00000 19 -19.9244 2.00000 20 -19.8821 2.00000 21 -19.7649 2.00000 22 -19.7574 2.00000 23 -19.7222 2.00000 24 -19.7220 2.00000 25 -19.6730 2.00000 26 -19.6580 2.00000 27 -19.6244 2.00000 28 -19.6217 2.00000 29 -19.5632 2.00000 30 -19.5570 2.00000 31 -19.5412 2.00000 32 -19.5408 2.00000 33 -19.5264 2.00000 34 -19.4943 2.00000 35 -19.4857 2.00000 36 -19.4794 2.00000 37 -19.2960 2.00000 38 -19.2661 2.00000 39 -19.2197 2.00000 40 -19.2197 2.00000 41 -19.2153 2.00000 42 -19.2061 2.00000 43 -19.1862 2.00000 44 -19.1842 2.00000 45 -19.1690 2.00000 46 -19.1612 2.00000 47 -19.1068 2.00000 48 -19.1009 2.00000 49 -19.0940 2.00000 50 -19.0496 2.00000 51 -18.9699 2.00000 52 -18.9353 2.00000 53 -18.9320 2.00000 54 -18.9249 2.00000 55 -18.8867 2.00000 56 -18.8708 2.00000 57 -18.8689 2.00000 58 -18.8683 2.00000 59 -18.8296 2.00000 60 -18.8100 2.00000 61 -18.7743 2.00000 62 -18.7512 2.00000 63 -13.4300 2.00000 64 -13.4296 2.00000 65 -12.8614 2.00000 66 -12.8562 2.00000 67 -12.7836 2.00000 68 -12.7825 2.00000 69 -12.7190 2.00000 70 -12.7147 2.00000 71 -11.4882 2.00000 72 -11.4875 2.00000 73 -11.4809 2.00000 74 -11.4790 2.00000 75 -11.4522 2.00000 76 -11.4517 2.00000 77 -11.1863 2.00000 78 -11.1817 2.00000 79 -11.1621 2.00000 80 -11.1569 2.00000 81 -11.1536 2.00000 82 -11.1515 2.00000 83 -11.1312 2.00000 84 -11.1245 2.00000 85 -11.0983 2.00000 86 -11.0942 2.00000 87 -11.0681 2.00000 88 -11.0637 2.00000 89 -11.0445 2.00000 90 -11.0409 2.00000 91 -11.0398 2.00000 92 -11.0386 2.00000 93 -11.0291 2.00000 94 -11.0264 2.00000 95 -9.4382 2.00000 96 -9.2485 2.00000 97 -9.2321 2.00000 98 -9.1058 2.00000 99 -9.0490 2.00000 100 -8.9017 2.00000 101 -8.8971 2.00000 102 -8.7368 2.00000 103 -8.0205 2.00000 104 -7.9486 2.00000 105 -7.9091 2.00000 106 -7.7039 2.00000 107 -7.6988 2.00000 108 -7.6748 2.00000 109 -7.6197 2.00000 110 -7.5790 2.00000 111 -7.5758 2.00000 112 -7.4919 2.00000 113 -7.4784 2.00000 114 -7.4437 2.00000 115 -7.4313 2.00000 116 -7.4157 2.00000 117 -7.3865 2.00000 118 -7.3289 2.00000 119 -7.3015 2.00000 120 -7.3001 2.00000 121 -7.2692 2.00000 122 -7.1800 2.00000 123 -7.1556 2.00000 124 -7.0854 2.00000 125 -7.0462 2.00000 126 -6.9402 2.00000 127 -6.9083 2.00000 128 -6.8928 2.00000 129 -6.7500 2.00000 130 -6.7165 2.00000 131 -6.6926 2.00000 132 -6.6476 2.00000 133 -6.5869 2.00000 134 -6.5814 2.00000 135 -6.5528 2.00000 136 -6.5123 2.00000 137 -6.3965 2.00000 138 -6.3448 2.00000 139 -6.2924 2.00000 140 -6.2773 2.00000 141 -6.2687 2.00000 142 -6.1611 2.00000 143 -6.1385 2.00000 144 -6.1314 2.00000 145 -5.9514 2.00000 146 -5.9325 2.00000 147 -5.7477 2.00000 148 -5.7069 2.00000 149 -5.3506 2.00000 150 -5.2746 2.00000 151 -5.1496 2.00000 152 -5.1263 2.00000 153 -4.9704 2.00000 154 -4.8771 2.00000 155 -4.8196 2.00000 156 -4.8185 2.00000 157 -4.7967 2.00000 158 -4.6601 2.00000 159 -4.6303 2.00000 160 -4.5939 2.00000 161 -4.5647 2.00000 162 -4.5406 2.00000 163 -4.4612 2.00000 164 -4.3627 2.00000 165 -4.3187 2.00000 166 -4.2841 2.00000 167 -4.2339 2.00000 168 -4.2083 2.00000 169 -3.8148 2.00000 170 -3.8040 2.00000 171 -3.7675 2.00000 172 -3.6502 2.00000 173 -3.6060 2.00000 174 -3.5686 2.00000 175 -3.4977 2.00000 176 -3.4696 2.00000 177 -3.4105 2.00000 178 -3.3610 2.00000 179 -3.3577 2.00000 180 -3.3172 2.00000 181 -3.3108 2.00000 182 -3.2601 2.00000 183 -3.2135 2.00000 184 -3.2104 2.00000 185 -3.1883 2.00000 186 -3.1880 2.00000 187 -3.1507 2.00000 188 -3.1469 2.00000 189 -3.1242 2.00000 190 -3.1098 2.00000 191 -3.0779 2.00000 192 -3.0553 2.00000 193 -3.0375 2.00000 194 -2.9748 2.00000 195 -2.9485 2.00000 196 -2.9165 2.00000 197 -2.9003 2.00000 198 -2.8710 2.00000 199 -2.8108 2.00000 200 -2.7821 2.00000 201 -2.7416 2.00000 202 -2.6675 2.00000 203 -2.6349 2.00000 204 -2.6164 2.00000 205 -2.6152 2.00000 206 -2.6056 2.00000 207 -2.5414 2.00000 208 -2.5271 2.00000 209 -2.4054 2.00000 210 -2.3934 2.00000 211 -2.3237 2.00000 212 -2.2989 2.00000 213 -2.2434 2.00000 214 -2.2371 2.00000 215 -2.2006 2.00000 216 -2.1916 2.00000 217 -2.1455 2.00000 218 -2.0215 2.00000 219 -2.0081 2.00000 220 -2.0063 2.00000 221 -1.9687 2.00000 222 -1.9463 2.00000 223 -1.8787 2.00000 224 -1.7895 2.00000 225 -1.7541 2.00000 226 -1.7482 2.00000 227 -1.7388 2.00000 228 -1.7314 2.00000 229 -1.5572 2.00000 230 -1.5523 2.00000 231 -1.5343 2.00000 232 -1.5294 2.00000 233 -1.5138 2.00000 234 -1.4774 2.00000 235 -1.4289 2.00000 236 -1.4062 2.00000 237 -1.3257 2.00000 238 -1.3056 2.00000 239 -1.2712 2.00000 240 -1.2233 2.00000 241 -1.1974 2.00000 242 -1.1840 2.00000 243 -1.1733 2.00000 244 -1.1683 2.00000 245 -1.1435 2.00000 246 -1.1051 2.00000 247 -1.0795 2.00000 248 -1.0587 2.00000 249 -1.0394 2.00000 250 -1.0355 2.00000 251 -1.0002 2.00000 252 -0.9928 2.00000 253 -0.9645 2.00000 254 -0.9534 2.00000 255 -0.9401 2.00000 256 -0.9216 2.00000 257 -0.9105 2.00000 258 -0.9045 2.00000 259 -0.8940 2.00000 260 -0.8884 2.00000 261 -0.8666 2.00000 262 -0.8592 2.00000 263 -0.8463 2.00000 264 -0.8252 2.00000 265 -0.8023 2.00000 266 -0.7995 2.00000 267 -0.7536 2.00000 268 -0.7524 2.00000 269 -0.7343 2.00000 270 -0.7189 2.00000 271 -0.7124 2.00000 272 -0.6561 2.00000 273 -0.6543 2.00000 274 -0.6431 2.00000 275 -0.5767 2.00000 276 -0.5731 2.00000 277 -0.5511 2.00000 278 -0.5434 2.00000 279 -0.3647 2.00000 280 -0.3394 2.00000 281 5.2368 0.00000 282 5.4634 0.00000 283 6.2253 0.00000 284 6.2324 0.00000 285 6.3552 0.00000 286 6.4496 0.00000 287 6.5878 0.00000 288 6.7903 0.00000 289 6.8012 0.00000 290 6.8778 0.00000 291 7.0324 0.00000 292 7.0675 0.00000 293 7.1227 0.00000 294 7.1545 0.00000 295 7.2752 0.00000 296 7.3334 0.00000 297 7.3338 0.00000 298 7.3452 0.00000 299 7.3727 0.00000 300 7.6135 0.00000 301 7.6157 0.00000 302 7.6305 0.00000 303 7.7254 0.00000 304 7.7759 0.00000 305 7.7830 0.00000 306 7.8258 0.00000 307 7.8728 0.00000 308 7.9389 0.00000 309 7.9596 0.00000 310 8.0408 0.00000 311 8.0446 0.00000 312 8.0611 0.00000 313 8.0731 0.00000 314 8.0889 0.00000 315 8.1246 0.00000 316 8.1991 0.00000 317 8.2242 0.00000 318 8.2442 0.00000 319 8.2528 0.00000 320 8.2878 0.00000 321 8.3410 0.00000 322 8.4037 0.00000 323 8.4062 0.00000 324 8.4174 0.00000 325 8.4874 0.00000 326 8.5106 0.00000 327 8.5358 0.00000 328 8.5661 0.00000 329 8.5691 0.00000 330 8.5757 0.00000 331 8.5993 0.00000 332 8.7505 0.00000 333 8.7571 0.00000 334 8.7671 0.00000 335 8.7911 0.00000 336 8.7959 0.00000 337 8.8273 0.00000 338 8.8767 0.00000 339 8.8921 0.00000 340 8.9106 0.00000 341 8.9159 0.00000 342 8.9418 0.00000 343 8.9843 0.00000 344 8.9860 0.00000 345 9.0763 0.00000 346 9.0903 0.00000 347 9.1015 0.00000 348 9.1204 0.00000 349 9.1239 0.00000 350 9.1245 0.00000 351 9.2291 0.00000 352 9.2865 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9741 2.00000 2 -27.9741 2.00000 3 -27.6489 2.00000 4 -27.6489 2.00000 5 -27.5481 2.00000 6 -27.5481 2.00000 7 -27.5418 2.00000 8 -27.5418 2.00000 9 -23.4587 2.00000 10 -23.4509 2.00000 11 -23.3930 2.00000 12 -23.3881 2.00000 13 -23.1279 2.00000 14 -23.1213 2.00000 15 -23.0667 2.00000 16 -23.0629 2.00000 17 -20.0001 2.00000 18 -19.9685 2.00000 19 -19.9245 2.00000 20 -19.8826 2.00000 21 -19.7621 2.00000 22 -19.7562 2.00000 23 -19.7252 2.00000 24 -19.7237 2.00000 25 -19.6715 2.00000 26 -19.6585 2.00000 27 -19.6253 2.00000 28 -19.6234 2.00000 29 -19.5605 2.00000 30 -19.5586 2.00000 31 -19.5419 2.00000 32 -19.5413 2.00000 33 -19.5242 2.00000 34 -19.4985 2.00000 35 -19.4828 2.00000 36 -19.4792 2.00000 37 -19.2925 2.00000 38 -19.2691 2.00000 39 -19.2239 2.00000 40 -19.2186 2.00000 41 -19.2139 2.00000 42 -19.2078 2.00000 43 -19.1867 2.00000 44 -19.1835 2.00000 45 -19.1689 2.00000 46 -19.1619 2.00000 47 -19.1063 2.00000 48 -19.1022 2.00000 49 -19.0844 2.00000 50 -19.0557 2.00000 51 -18.9712 2.00000 52 -18.9354 2.00000 53 -18.9312 2.00000 54 -18.9252 2.00000 55 -18.8873 2.00000 56 -18.8702 2.00000 57 -18.8696 2.00000 58 -18.8672 2.00000 59 -18.8297 2.00000 60 -18.8102 2.00000 61 -18.7744 2.00000 62 -18.7514 2.00000 63 -13.4300 2.00000 64 -13.4296 2.00000 65 -12.8590 2.00000 66 -12.8587 2.00000 67 -12.7834 2.00000 68 -12.7827 2.00000 69 -12.7168 2.00000 70 -12.7166 2.00000 71 -11.4882 2.00000 72 -11.4878 2.00000 73 -11.4803 2.00000 74 -11.4795 2.00000 75 -11.4521 2.00000 76 -11.4518 2.00000 77 -11.1843 2.00000 78 -11.1843 2.00000 79 -11.1615 2.00000 80 -11.1612 2.00000 81 -11.1503 2.00000 82 -11.1500 2.00000 83 -11.1289 2.00000 84 -11.1287 2.00000 85 -11.0959 2.00000 86 -11.0959 2.00000 87 -11.0659 2.00000 88 -11.0658 2.00000 89 -11.0429 2.00000 90 -11.0427 2.00000 91 -11.0395 2.00000 92 -11.0393 2.00000 93 -11.0277 2.00000 94 -11.0276 2.00000 95 -9.4387 2.00000 96 -9.2475 2.00000 97 -9.2298 2.00000 98 -9.0988 2.00000 99 -9.0517 2.00000 100 -8.9123 2.00000 101 -8.8977 2.00000 102 -8.7324 2.00000 103 -8.0192 2.00000 104 -7.9512 2.00000 105 -7.9071 2.00000 106 -7.7082 2.00000 107 -7.7067 2.00000 108 -7.6559 2.00000 109 -7.6229 2.00000 110 -7.5751 2.00000 111 -7.5594 2.00000 112 -7.5521 2.00000 113 -7.4915 2.00000 114 -7.4341 2.00000 115 -7.4116 2.00000 116 -7.3863 2.00000 117 -7.3682 2.00000 118 -7.3528 2.00000 119 -7.2927 2.00000 120 -7.2849 2.00000 121 -7.2712 2.00000 122 -7.1856 2.00000 123 -7.1693 2.00000 124 -7.0861 2.00000 125 -7.0605 2.00000 126 -6.9318 2.00000 127 -6.8958 2.00000 128 -6.8908 2.00000 129 -6.7585 2.00000 130 -6.7324 2.00000 131 -6.6951 2.00000 132 -6.6742 2.00000 133 -6.5774 2.00000 134 -6.5515 2.00000 135 -6.5468 2.00000 136 -6.5414 2.00000 137 -6.3792 2.00000 138 -6.3075 2.00000 139 -6.3034 2.00000 140 -6.2984 2.00000 141 -6.2646 2.00000 142 -6.1534 2.00000 143 -6.1478 2.00000 144 -6.1386 2.00000 145 -5.9463 2.00000 146 -5.9359 2.00000 147 -5.7358 2.00000 148 -5.7198 2.00000 149 -5.3253 2.00000 150 -5.2847 2.00000 151 -5.1548 2.00000 152 -5.1473 2.00000 153 -4.9253 2.00000 154 -4.9221 2.00000 155 -4.8324 2.00000 156 -4.7979 2.00000 157 -4.7500 2.00000 158 -4.7230 2.00000 159 -4.5970 2.00000 160 -4.5793 2.00000 161 -4.5765 2.00000 162 -4.5504 2.00000 163 -4.4250 2.00000 164 -4.4153 2.00000 165 -4.3180 2.00000 166 -4.2907 2.00000 167 -4.2382 2.00000 168 -4.2032 2.00000 169 -3.8209 2.00000 170 -3.8071 2.00000 171 -3.7587 2.00000 172 -3.6347 2.00000 173 -3.5950 2.00000 174 -3.5910 2.00000 175 -3.5093 2.00000 176 -3.4547 2.00000 177 -3.3920 2.00000 178 -3.3527 2.00000 179 -3.3522 2.00000 180 -3.3451 2.00000 181 -3.3252 2.00000 182 -3.2461 2.00000 183 -3.2287 2.00000 184 -3.2157 2.00000 185 -3.1962 2.00000 186 -3.1775 2.00000 187 -3.1649 2.00000 188 -3.1294 2.00000 189 -3.1158 2.00000 190 -3.0998 2.00000 191 -3.0745 2.00000 192 -3.0540 2.00000 193 -3.0429 2.00000 194 -2.9493 2.00000 195 -2.9459 2.00000 196 -2.9228 2.00000 197 -2.8842 2.00000 198 -2.8606 2.00000 199 -2.7913 2.00000 200 -2.7859 2.00000 201 -2.7434 2.00000 202 -2.7345 2.00000 203 -2.6376 2.00000 204 -2.6337 2.00000 205 -2.6084 2.00000 206 -2.5835 2.00000 207 -2.5445 2.00000 208 -2.5362 2.00000 209 -2.3993 2.00000 210 -2.3673 2.00000 211 -2.3177 2.00000 212 -2.2963 2.00000 213 -2.2554 2.00000 214 -2.2468 2.00000 215 -2.1889 2.00000 216 -2.1773 2.00000 217 -2.1662 2.00000 218 -2.0388 2.00000 219 -2.0368 2.00000 220 -1.9699 2.00000 221 -1.9662 2.00000 222 -1.9483 2.00000 223 -1.8861 2.00000 224 -1.7859 2.00000 225 -1.7646 2.00000 226 -1.7555 2.00000 227 -1.7451 2.00000 228 -1.7344 2.00000 229 -1.5613 2.00000 230 -1.5444 2.00000 231 -1.5374 2.00000 232 -1.5281 2.00000 233 -1.4880 2.00000 234 -1.4739 2.00000 235 -1.4339 2.00000 236 -1.3973 2.00000 237 -1.3299 2.00000 238 -1.3175 2.00000 239 -1.2693 2.00000 240 -1.2196 2.00000 241 -1.1979 2.00000 242 -1.1861 2.00000 243 -1.1740 2.00000 244 -1.1695 2.00000 245 -1.1239 2.00000 246 -1.1232 2.00000 247 -1.0885 2.00000 248 -1.0451 2.00000 249 -1.0449 2.00000 250 -1.0207 2.00000 251 -1.0013 2.00000 252 -0.9978 2.00000 253 -0.9831 2.00000 254 -0.9778 2.00000 255 -0.9520 2.00000 256 -0.9287 2.00000 257 -0.9012 2.00000 258 -0.8892 2.00000 259 -0.8886 2.00000 260 -0.8740 2.00000 261 -0.8602 2.00000 262 -0.8361 2.00000 263 -0.8189 2.00000 264 -0.8167 2.00000 265 -0.8015 2.00000 266 -0.7904 2.00000 267 -0.7879 2.00000 268 -0.7700 2.00000 269 -0.7248 2.00000 270 -0.7201 2.00000 271 -0.7040 2.00000 272 -0.6819 2.00000 273 -0.6506 2.00000 274 -0.6461 2.00000 275 -0.6069 2.00000 276 -0.5770 2.00000 277 -0.5633 2.00000 278 -0.4909 2.00000 279 -0.3648 2.00000 280 -0.3567 2.00000 281 5.4076 0.00000 282 5.6945 0.00000 283 5.8041 0.00000 284 5.8808 0.00000 285 6.4104 0.00000 286 6.4822 0.00000 287 6.6268 0.00000 288 6.7583 0.00000 289 6.7640 0.00000 290 6.9106 0.00000 291 7.0950 0.00000 292 7.0981 0.00000 293 7.1844 0.00000 294 7.2761 0.00000 295 7.3129 0.00000 296 7.3675 0.00000 297 7.3697 0.00000 298 7.4616 0.00000 299 7.5211 0.00000 300 7.5235 0.00000 301 7.5935 0.00000 302 7.6429 0.00000 303 7.6571 0.00000 304 7.7917 0.00000 305 7.8306 0.00000 306 7.8325 0.00000 307 7.8972 0.00000 308 7.9199 0.00000 309 7.9222 0.00000 310 7.9622 0.00000 311 8.0353 0.00000 312 8.0405 0.00000 313 8.0670 0.00000 314 8.1112 0.00000 315 8.1291 0.00000 316 8.1723 0.00000 317 8.2078 0.00000 318 8.2174 0.00000 319 8.2541 0.00000 320 8.2626 0.00000 321 8.3692 0.00000 322 8.3796 0.00000 323 8.4071 0.00000 324 8.4244 0.00000 325 8.4777 0.00000 326 8.4795 0.00000 327 8.5083 0.00000 328 8.5282 0.00000 329 8.5504 0.00000 330 8.5795 0.00000 331 8.6403 0.00000 332 8.6463 0.00000 333 8.6722 0.00000 334 8.7081 0.00000 335 8.7609 0.00000 336 8.8008 0.00000 337 8.8123 0.00000 338 8.8152 0.00000 339 8.8566 0.00000 340 8.9255 0.00000 341 8.9449 0.00000 342 8.9886 0.00000 343 9.0472 0.00000 344 9.0512 0.00000 345 9.1016 0.00000 346 9.1063 0.00000 347 9.1536 0.00000 348 9.1580 0.00000 349 9.1714 0.00000 350 9.1898 0.00000 351 9.1924 0.00000 352 9.2828 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9741 2.00000 2 -27.9741 2.00000 3 -27.6490 2.00000 4 -27.6489 2.00000 5 -27.5481 2.00000 6 -27.5481 2.00000 7 -27.5418 2.00000 8 -27.5417 2.00000 9 -23.4579 2.00000 10 -23.4517 2.00000 11 -23.3939 2.00000 12 -23.3873 2.00000 13 -23.1285 2.00000 14 -23.1207 2.00000 15 -23.0662 2.00000 16 -23.0635 2.00000 17 -20.0007 2.00000 18 -19.9678 2.00000 19 -19.9248 2.00000 20 -19.8820 2.00000 21 -19.7592 2.00000 22 -19.7571 2.00000 23 -19.7289 2.00000 24 -19.7243 2.00000 25 -19.6682 2.00000 26 -19.6589 2.00000 27 -19.6255 2.00000 28 -19.6249 2.00000 29 -19.5611 2.00000 30 -19.5582 2.00000 31 -19.5454 2.00000 32 -19.5370 2.00000 33 -19.5232 2.00000 34 -19.5023 2.00000 35 -19.4828 2.00000 36 -19.4768 2.00000 37 -19.2885 2.00000 38 -19.2713 2.00000 39 -19.2294 2.00000 40 -19.2203 2.00000 41 -19.2102 2.00000 42 -19.2088 2.00000 43 -19.1884 2.00000 44 -19.1803 2.00000 45 -19.1692 2.00000 46 -19.1633 2.00000 47 -19.1103 2.00000 48 -19.0919 2.00000 49 -19.0818 2.00000 50 -19.0611 2.00000 51 -18.9709 2.00000 52 -18.9354 2.00000 53 -18.9321 2.00000 54 -18.9258 2.00000 55 -18.8880 2.00000 56 -18.8703 2.00000 57 -18.8691 2.00000 58 -18.8664 2.00000 59 -18.8296 2.00000 60 -18.8103 2.00000 61 -18.7745 2.00000 62 -18.7515 2.00000 63 -13.4304 2.00000 64 -13.4292 2.00000 65 -12.8610 2.00000 66 -12.8566 2.00000 67 -12.7842 2.00000 68 -12.7816 2.00000 69 -12.7190 2.00000 70 -12.7145 2.00000 71 -11.4882 2.00000 72 -11.4879 2.00000 73 -11.4817 2.00000 74 -11.4782 2.00000 75 -11.4520 2.00000 76 -11.4519 2.00000 77 -11.1862 2.00000 78 -11.1819 2.00000 79 -11.1617 2.00000 80 -11.1578 2.00000 81 -11.1544 2.00000 82 -11.1510 2.00000 83 -11.1320 2.00000 84 -11.1239 2.00000 85 -11.0979 2.00000 86 -11.0952 2.00000 87 -11.0685 2.00000 88 -11.0632 2.00000 89 -11.0447 2.00000 90 -11.0405 2.00000 91 -11.0405 2.00000 92 -11.0383 2.00000 93 -11.0291 2.00000 94 -11.0262 2.00000 95 -9.4392 2.00000 96 -9.2454 2.00000 97 -9.2272 2.00000 98 -9.0900 2.00000 99 -9.0589 2.00000 100 -8.9136 2.00000 101 -8.9068 2.00000 102 -8.7275 2.00000 103 -8.0215 2.00000 104 -7.9488 2.00000 105 -7.9058 2.00000 106 -7.7240 2.00000 107 -7.6918 2.00000 108 -7.6663 2.00000 109 -7.6196 2.00000 110 -7.5980 2.00000 111 -7.5677 2.00000 112 -7.4935 2.00000 113 -7.4891 2.00000 114 -7.4360 2.00000 115 -7.4292 2.00000 116 -7.3990 2.00000 117 -7.3808 2.00000 118 -7.3085 2.00000 119 -7.2874 2.00000 120 -7.2837 2.00000 121 -7.2829 2.00000 122 -7.1975 2.00000 123 -7.1754 2.00000 124 -7.1042 2.00000 125 -7.0436 2.00000 126 -6.9213 2.00000 127 -6.8899 2.00000 128 -6.8783 2.00000 129 -6.7805 2.00000 130 -6.7580 2.00000 131 -6.6835 2.00000 132 -6.6360 2.00000 133 -6.6169 2.00000 134 -6.6164 2.00000 135 -6.5219 2.00000 136 -6.5022 2.00000 137 -6.3603 2.00000 138 -6.3079 2.00000 139 -6.3062 2.00000 140 -6.2974 2.00000 141 -6.2635 2.00000 142 -6.1795 2.00000 143 -6.1375 2.00000 144 -6.1294 2.00000 145 -5.9616 2.00000 146 -5.9165 2.00000 147 -5.7350 2.00000 148 -5.7273 2.00000 149 -5.3361 2.00000 150 -5.2280 2.00000 151 -5.1951 2.00000 152 -5.1436 2.00000 153 -4.9459 2.00000 154 -4.9152 2.00000 155 -4.8335 2.00000 156 -4.8012 2.00000 157 -4.7829 2.00000 158 -4.6570 2.00000 159 -4.6133 2.00000 160 -4.5739 2.00000 161 -4.5659 2.00000 162 -4.5571 2.00000 163 -4.4651 2.00000 164 -4.4031 2.00000 165 -4.3123 2.00000 166 -4.2990 2.00000 167 -4.2322 2.00000 168 -4.2101 2.00000 169 -3.8137 2.00000 170 -3.8061 2.00000 171 -3.7725 2.00000 172 -3.6304 2.00000 173 -3.6176 2.00000 174 -3.5649 2.00000 175 -3.4859 2.00000 176 -3.4437 2.00000 177 -3.3845 2.00000 178 -3.3790 2.00000 179 -3.3474 2.00000 180 -3.3421 2.00000 181 -3.3190 2.00000 182 -3.2745 2.00000 183 -3.2332 2.00000 184 -3.2116 2.00000 185 -3.1744 2.00000 186 -3.1680 2.00000 187 -3.1625 2.00000 188 -3.1265 2.00000 189 -3.1104 2.00000 190 -3.0971 2.00000 191 -3.0839 2.00000 192 -3.0475 2.00000 193 -3.0416 2.00000 194 -2.9791 2.00000 195 -2.9554 2.00000 196 -2.9462 2.00000 197 -2.8815 2.00000 198 -2.8317 2.00000 199 -2.8049 2.00000 200 -2.7726 2.00000 201 -2.7351 2.00000 202 -2.7208 2.00000 203 -2.6390 2.00000 204 -2.6341 2.00000 205 -2.6171 2.00000 206 -2.5703 2.00000 207 -2.5407 2.00000 208 -2.5283 2.00000 209 -2.4362 2.00000 210 -2.3543 2.00000 211 -2.3080 2.00000 212 -2.2946 2.00000 213 -2.2668 2.00000 214 -2.2435 2.00000 215 -2.1950 2.00000 216 -2.1672 2.00000 217 -2.1654 2.00000 218 -2.0494 2.00000 219 -2.0009 2.00000 220 -1.9987 2.00000 221 -1.9666 2.00000 222 -1.9619 2.00000 223 -1.8896 2.00000 224 -1.7829 2.00000 225 -1.7807 2.00000 226 -1.7586 2.00000 227 -1.7491 2.00000 228 -1.7337 2.00000 229 -1.5575 2.00000 230 -1.5433 2.00000 231 -1.5347 2.00000 232 -1.5264 2.00000 233 -1.4750 2.00000 234 -1.4723 2.00000 235 -1.4252 2.00000 236 -1.3945 2.00000 237 -1.3326 2.00000 238 -1.3066 2.00000 239 -1.2593 2.00000 240 -1.2541 2.00000 241 -1.2142 2.00000 242 -1.2041 2.00000 243 -1.1728 2.00000 244 -1.1725 2.00000 245 -1.1433 2.00000 246 -1.1267 2.00000 247 -1.0685 2.00000 248 -1.0603 2.00000 249 -1.0368 2.00000 250 -1.0114 2.00000 251 -0.9991 2.00000 252 -0.9985 2.00000 253 -0.9533 2.00000 254 -0.9441 2.00000 255 -0.9250 2.00000 256 -0.9156 2.00000 257 -0.9156 2.00000 258 -0.9138 2.00000 259 -0.8908 2.00000 260 -0.8628 2.00000 261 -0.8594 2.00000 262 -0.8550 2.00000 263 -0.8540 2.00000 264 -0.8238 2.00000 265 -0.8125 2.00000 266 -0.7863 2.00000 267 -0.7579 2.00000 268 -0.7500 2.00000 269 -0.7270 2.00000 270 -0.7225 2.00000 271 -0.7048 2.00000 272 -0.6727 2.00000 273 -0.6524 2.00000 274 -0.6485 2.00000 275 -0.6268 2.00000 276 -0.5963 2.00000 277 -0.5552 2.00000 278 -0.4930 2.00000 279 -0.3566 2.00000 280 -0.3538 2.00000 281 5.4949 0.00000 282 5.7180 0.00000 283 5.9556 0.00000 284 5.9995 0.00000 285 6.0559 0.00000 286 6.2230 0.00000 287 6.3718 0.00000 288 6.7136 0.00000 289 7.0012 0.00000 290 7.0140 0.00000 291 7.1715 0.00000 292 7.2197 0.00000 293 7.2458 0.00000 294 7.3067 0.00000 295 7.3365 0.00000 296 7.3817 0.00000 297 7.4046 0.00000 298 7.4073 0.00000 299 7.4596 0.00000 300 7.5781 0.00000 301 7.6164 0.00000 302 7.6601 0.00000 303 7.7710 0.00000 304 7.7831 0.00000 305 7.7889 0.00000 306 7.8532 0.00000 307 7.8894 0.00000 308 7.8930 0.00000 309 7.9175 0.00000 310 7.9904 0.00000 311 8.0059 0.00000 312 8.0629 0.00000 313 8.0765 0.00000 314 8.1270 0.00000 315 8.1344 0.00000 316 8.1508 0.00000 317 8.1603 0.00000 318 8.2352 0.00000 319 8.2391 0.00000 320 8.2754 0.00000 321 8.2994 0.00000 322 8.3401 0.00000 323 8.3880 0.00000 324 8.3909 0.00000 325 8.4168 0.00000 326 8.4349 0.00000 327 8.4695 0.00000 328 8.5490 0.00000 329 8.5706 0.00000 330 8.6045 0.00000 331 8.6182 0.00000 332 8.6638 0.00000 333 8.7146 0.00000 334 8.7674 0.00000 335 8.7784 0.00000 336 8.7991 0.00000 337 8.8011 0.00000 338 8.8588 0.00000 339 8.8781 0.00000 340 8.9037 0.00000 341 8.9144 0.00000 342 8.9195 0.00000 343 8.9312 0.00000 344 9.0530 0.00000 345 9.0604 0.00000 346 9.1077 0.00000 347 9.1748 0.00000 348 9.2157 0.00000 349 9.2327 0.00000 350 9.2454 0.00000 351 9.2668 0.00000 352 9.2673 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.155 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.155 -2.163 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.722 0.000 -0.000 -16.477 0.000 -0.000 -0.001 -0.001 0.000 -16.725 0.001 0.000 -16.480 0.001 -0.001 -0.001 -0.000 0.001 -16.724 -0.000 0.001 -16.478 0.000 0.000 -16.477 0.000 -0.000 -16.227 0.000 -0.000 -0.001 -0.001 0.000 -16.480 0.001 0.000 -16.230 0.001 -0.001 -0.001 -0.000 0.001 -16.478 -0.000 0.001 -16.229 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.225 0.000 0.087 0.013 0.000 -0.075 0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.412 0.000 0.000 -1.383 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.018 0.087 0.000 3.234 0.003 0.000 -1.242 0.007 0.000 0.000 0.034 -0.013 -0.005 -0.025 0.013 0.000 0.003 3.335 0.000 0.007 -1.325 0.000 0.000 -0.017 -0.008 -0.012 0.000 0.000 -1.383 0.000 0.000 1.365 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.075 0.000 -1.242 0.007 0.000 1.259 -0.017 0.000 0.000 -0.027 0.014 0.004 0.025 0.001 0.000 0.007 -1.325 0.000 -0.017 1.326 0.000 0.000 0.013 0.008 0.013 0.000 0.000 0.036 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.017 0.000 -0.027 0.013 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998318 Edisp (eV): -12.72695 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.14856 1161.14856 1161.14856 Ewald -5429.09125 -8342.32673 -7291.39239 0.00000 -0.00000 405.08837 Hartree 5823.09440 3864.51406 4334.78834 -0.00000 -0.00001 271.13547 E(xc) -2509.70193 -2514.25413 -2510.90322 0.00015 0.00002 1.26331 Local -8683.23007 -4022.56253 -5338.91987 0.00178 0.00001 -652.99581 n-local -688.10640 -696.76028 -688.34814 -0.01457 -0.00021 -1.93782 augment 157.11334 170.45017 156.17014 -0.00165 0.00006 -0.64356 Kinetic 10182.08467 10394.80787 10191.18166 0.06261 0.00116 -22.32933 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.84205 -14.94059 -13.59315 -0.00000 0.00000 0.35224 ------------------------------------------------------------------------------------- Total -0.53071 0.07641 0.13192 0.00000 0.00000 -0.06713 in kB -0.57178 0.08232 0.14213 0.00000 0.00000 -0.07232 external pressure = -0.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.09 direct lattice vectors reciprocal lattice vectors 19.743815982 0.000000000 -0.107837739 0.050674146 -0.062549872 0.004645987 9.871907991 7.993621426 -0.053918870 0.000000000 0.125099745 0.000000000 -0.864314543 0.000000000 9.427145748 0.000579665 0.000000000 0.106129792 length of vectors 19.744110477 12.702576830 9.466684561 0.080634613 0.125099745 0.106131375 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.950E-05 0.487E+02 0.126E+03 0.734E-11 -.492E+02 0.570E+00 0.271E-19 0.503E+00 0.242E-03 -.158E-06 -.106E-02 0.127E+03 -.950E-05 -.487E+02 -.126E+03 -.117E-10 0.492E+02 -.570E+00 -.271E-19 -.503E+00 -.242E-03 0.158E-06 0.106E-02 -.133E+03 0.289E-05 0.599E+02 0.133E+03 -.826E-11 -.600E+02 0.637E+00 0.000E+00 0.154E+00 0.161E-02 0.140E-06 -.407E-03 0.133E+03 -.289E-05 -.599E+02 -.133E+03 0.132E-11 0.600E+02 -.637E+00 0.000E+00 -.154E+00 -.161E-02 -.140E-06 0.407E-03 -.347E+02 -.770E+02 -.648E+02 0.341E+02 0.764E+02 0.653E+02 0.487E+00 0.580E+00 -.441E+00 -.907E-03 0.461E-03 -.355E-04 0.347E+02 -.770E+02 0.648E+02 -.341E+02 0.764E+02 -.653E+02 -.487E+00 0.580E+00 0.441E+00 0.907E-03 0.461E-03 0.356E-04 0.347E+02 0.770E+02 0.648E+02 -.341E+02 -.764E+02 -.653E+02 -.487E+00 -.580E+00 0.441E+00 0.907E-03 -.461E-03 0.355E-04 -.347E+02 0.770E+02 -.648E+02 0.341E+02 -.764E+02 0.653E+02 0.487E+00 -.580E+00 -.441E+00 -.907E-03 -.461E-03 -.356E-04 -.715E-12 -.412E-13 -.217E-11 0.131E-11 0.526E-12 -.124E-11 -.505E-28 0.000E+00 0.000E+00 0.898E-12 0.917E-12 -.966E-12 0.142E-13 0.120E-12 0.596E-15 0.874E-12 0.923E-12 0.421E-12 -.884E-28 0.000E+00 -.202E-27 -.185E-11 0.226E-12 0.993E-12 -.552E-13 -.946E-14 -.182E-13 -.178E-11 0.106E-11 -.254E-11 0.101E-27 0.000E+00 0.000E+00 0.124E-11 0.118E-11 0.536E-12 -.532E-12 -.376E-12 0.187E-11 0.238E-11 0.712E-11 -.342E-11 -.252E-28 0.000E+00 0.000E+00 -.817E-12 -.433E-12 0.599E-12 -.147E+01 0.117E+01 0.265E+01 0.143E+01 -.103E+01 -.305E+01 0.476E-01 -.113E+00 0.398E+00 -.277E-03 0.567E-04 0.495E-03 0.147E+01 0.117E+01 -.265E+01 -.143E+01 -.103E+01 0.305E+01 -.476E-01 -.113E+00 -.398E+00 0.277E-03 0.567E-04 -.495E-03 0.147E+01 -.117E+01 -.265E+01 -.143E+01 0.103E+01 0.305E+01 -.476E-01 0.113E+00 -.398E+00 0.277E-03 -.567E-04 -.495E-03 -.147E+01 -.117E+01 0.265E+01 0.143E+01 0.103E+01 -.305E+01 0.476E-01 0.113E+00 0.398E+00 -.277E-03 -.567E-04 0.495E-03 -.551E+02 -.844E+00 -.312E+01 0.540E+02 -.902E+00 0.387E+01 0.111E+01 0.178E+01 -.791E+00 -.289E-02 -.237E-02 0.240E-02 0.551E+02 -.844E+00 0.312E+01 -.540E+02 -.902E+00 -.387E+01 -.111E+01 0.178E+01 0.791E+00 0.289E-02 -.237E-02 -.240E-02 0.551E+02 0.844E+00 0.312E+01 -.540E+02 0.902E+00 -.387E+01 -.111E+01 -.178E+01 0.791E+00 0.289E-02 0.237E-02 -.240E-02 -.551E+02 0.844E+00 -.312E+01 0.540E+02 0.902E+00 0.387E+01 0.111E+01 -.178E+01 -.791E+00 -.289E-02 0.237E-02 0.240E-02 0.480E+02 0.224E+01 0.104E+02 -.505E+02 -.978E+00 -.103E+02 0.248E+01 -.125E+01 -.135E+00 0.301E-03 0.168E-02 0.437E-04 -.480E+02 0.224E+01 -.104E+02 0.505E+02 -.978E+00 0.103E+02 -.248E+01 -.125E+01 0.135E+00 -.301E-03 0.168E-02 -.439E-04 -.480E+02 -.224E+01 -.104E+02 0.505E+02 0.978E+00 0.103E+02 -.248E+01 0.125E+01 0.135E+00 -.301E-03 -.168E-02 -.437E-04 0.480E+02 -.224E+01 0.104E+02 -.505E+02 0.978E+00 -.103E+02 0.248E+01 0.125E+01 -.135E+00 0.301E-03 -.168E-02 0.439E-04 0.117E+02 -.435E-05 -.548E+02 -.121E+02 -.104E-10 0.550E+02 0.398E+00 0.000E+00 -.205E+00 0.571E-05 0.187E-06 0.332E-02 -.117E+02 0.435E-05 0.548E+02 0.121E+02 0.578E-11 -.550E+02 -.398E+00 0.000E+00 0.205E+00 -.571E-05 -.187E-06 -.332E-02 0.330E+02 0.940E-06 0.730E+02 -.336E+02 -.135E-10 -.735E+02 0.605E+00 0.000E+00 0.566E+00 0.947E-04 0.110E-06 0.244E-02 -.330E+02 -.940E-06 -.730E+02 0.336E+02 0.128E-10 0.735E+02 -.605E+00 0.000E+00 -.566E+00 -.947E-04 -.110E-06 -.244E-02 0.191E+02 -.787E+02 0.295E+02 -.194E+02 0.789E+02 -.298E+02 0.312E+00 -.119E+00 0.306E+00 0.307E-03 0.102E-02 -.410E-03 -.191E+02 -.787E+02 -.295E+02 0.194E+02 0.789E+02 0.298E+02 -.312E+00 -.119E+00 -.306E+00 -.307E-03 0.102E-02 0.410E-03 -.191E+02 0.787E+02 -.295E+02 0.194E+02 -.789E+02 0.298E+02 -.312E+00 0.119E+00 -.306E+00 -.307E-03 -.102E-02 0.410E-03 0.191E+02 0.787E+02 0.295E+02 -.194E+02 -.789E+02 -.298E+02 0.312E+00 0.119E+00 0.306E+00 0.307E-03 -.102E-02 -.410E-03 0.251E+02 -.218E+03 0.965E+02 -.350E+02 0.253E+03 -.116E+03 0.998E+01 -.357E+02 0.196E+02 -.582E-03 0.272E-02 -.235E-02 -.251E+02 -.218E+03 -.965E+02 0.350E+02 0.253E+03 0.116E+03 -.998E+01 -.357E+02 -.196E+02 0.583E-03 0.272E-02 0.235E-02 -.251E+02 0.218E+03 -.965E+02 0.350E+02 -.253E+03 0.116E+03 -.998E+01 0.357E+02 -.196E+02 0.582E-03 -.272E-02 0.235E-02 0.251E+02 0.218E+03 0.965E+02 -.350E+02 -.253E+03 -.116E+03 0.998E+01 0.357E+02 0.196E+02 -.583E-03 -.272E-02 -.235E-02 0.754E+01 0.225E+03 0.112E+03 -.162E+02 -.261E+03 -.134E+03 0.865E+01 0.362E+02 0.219E+02 -.209E-02 -.242E-02 -.663E-03 -.754E+01 0.225E+03 -.112E+03 0.162E+02 -.261E+03 0.134E+03 -.865E+01 0.362E+02 -.219E+02 0.209E-02 -.242E-02 0.663E-03 -.754E+01 -.225E+03 -.112E+03 0.162E+02 0.261E+03 0.134E+03 -.865E+01 -.362E+02 -.219E+02 0.209E-02 0.242E-02 0.663E-03 0.754E+01 -.225E+03 0.112E+03 -.162E+02 0.261E+03 -.134E+03 0.865E+01 -.362E+02 0.219E+02 -.209E-02 0.242E-02 -.663E-03 0.361E+02 0.402E+01 -.234E+03 -.506E+02 -.498E+01 0.275E+03 0.145E+02 0.952E+00 -.415E+02 -.180E-02 -.556E-03 0.272E-02 -.361E+02 0.402E+01 0.234E+03 0.506E+02 -.498E+01 -.275E+03 -.145E+02 0.952E+00 0.415E+02 0.180E-02 -.556E-03 -.272E-02 -.361E+02 -.402E+01 0.234E+03 0.506E+02 0.498E+01 -.275E+03 -.145E+02 -.952E+00 0.415E+02 0.180E-02 0.556E-03 -.272E-02 0.361E+02 -.402E+01 -.234E+03 -.506E+02 0.498E+01 0.275E+03 0.145E+02 -.952E+00 -.415E+02 -.180E-02 0.556E-03 0.272E-02 -.109E+02 -.201E+03 0.106E+03 0.231E+01 0.235E+03 -.123E+03 0.862E+01 -.339E+02 0.176E+02 -.913E-03 0.777E-04 0.348E-03 0.109E+02 -.201E+03 -.106E+03 -.231E+01 0.235E+03 0.123E+03 -.862E+01 -.339E+02 -.176E+02 0.914E-03 0.779E-04 -.348E-03 0.109E+02 0.201E+03 -.106E+03 -.231E+01 -.235E+03 0.123E+03 -.862E+01 0.339E+02 -.176E+02 0.913E-03 -.777E-04 -.348E-03 -.109E+02 0.201E+03 0.106E+03 0.231E+01 -.235E+03 -.123E+03 0.862E+01 0.339E+02 0.176E+02 -.914E-03 -.779E-04 0.348E-03 0.141E+02 0.195E+03 0.108E+03 -.248E+02 -.227E+03 -.125E+03 0.108E+02 0.324E+02 0.175E+02 -.765E-03 -.140E-02 -.119E-02 -.141E+02 0.195E+03 -.108E+03 0.248E+02 -.227E+03 0.125E+03 -.108E+02 0.324E+02 -.175E+02 0.765E-03 -.140E-02 0.119E-02 -.141E+02 -.195E+03 -.108E+03 0.248E+02 0.227E+03 0.125E+03 -.108E+02 -.324E+02 -.175E+02 0.765E-03 0.140E-02 0.119E-02 0.141E+02 -.195E+03 0.108E+03 -.248E+02 0.227E+03 -.125E+03 0.108E+02 -.324E+02 0.175E+02 -.765E-03 0.140E-02 -.119E-02 0.287E+02 -.255E+01 -.219E+03 -.412E+02 0.341E+01 0.258E+03 0.125E+02 -.855E+00 -.389E+02 -.165E-02 0.163E-02 0.349E-02 -.287E+02 -.255E+01 0.219E+03 0.412E+02 0.341E+01 -.258E+03 -.125E+02 -.855E+00 0.389E+02 0.165E-02 0.163E-02 -.349E-02 -.287E+02 0.255E+01 0.219E+03 0.412E+02 -.341E+01 -.258E+03 -.125E+02 0.855E+00 0.389E+02 0.165E-02 -.163E-02 -.349E-02 0.287E+02 0.255E+01 -.219E+03 -.412E+02 -.341E+01 0.258E+03 0.125E+02 0.855E+00 -.389E+02 -.165E-02 -.163E-02 0.349E-02 -.245E+03 -.501E+02 -.110E+02 0.285E+03 0.568E+02 0.149E+02 -.404E+02 -.663E+01 -.392E+01 0.874E-03 -.376E-04 0.356E-03 0.245E+03 -.501E+02 0.110E+02 -.285E+03 0.568E+02 -.149E+02 0.404E+02 -.663E+01 0.392E+01 -.874E-03 -.377E-04 -.357E-03 0.245E+03 0.501E+02 0.110E+02 -.285E+03 -.568E+02 -.149E+02 0.404E+02 0.663E+01 0.392E+01 -.874E-03 0.376E-04 -.356E-03 -.245E+03 0.501E+02 -.110E+02 0.285E+03 -.568E+02 0.149E+02 -.404E+02 0.663E+01 -.392E+01 0.874E-03 0.377E-04 0.357E-03 -.273E+03 0.182E+02 -.880E+00 0.320E+03 -.197E+02 0.171E+01 -.471E+02 0.147E+01 -.857E+00 0.398E-02 0.645E-03 -.526E-03 0.273E+03 0.182E+02 0.880E+00 -.320E+03 -.197E+02 -.171E+01 0.471E+02 0.147E+01 0.857E+00 -.398E-02 0.645E-03 0.526E-03 0.273E+03 -.182E+02 0.880E+00 -.320E+03 0.197E+02 -.171E+01 0.471E+02 -.147E+01 0.857E+00 -.398E-02 -.645E-03 0.526E-03 -.273E+03 -.182E+02 -.880E+00 0.320E+03 0.197E+02 0.171E+01 -.471E+02 -.147E+01 -.857E+00 0.398E-02 -.645E-03 -.526E-03 -.772E+01 -.587E-06 -.117E+03 -.621E+01 -.497E-11 0.839E+02 0.140E+02 0.542E-19 0.326E+02 -.167E-02 -.236E-06 0.104E-02 0.772E+01 0.587E-06 0.117E+03 0.621E+01 0.653E-11 -.839E+02 -.140E+02 -.542E-19 -.326E+02 0.167E-02 0.236E-06 -.104E-02 -.772E+00 0.311E-05 -.105E+03 -.300E+01 -.103E-10 0.723E+02 0.379E+01 0.000E+00 0.331E+02 0.156E-02 -.400E-07 0.271E-03 0.772E+00 -.311E-05 0.105E+03 0.300E+01 0.101E-10 -.723E+02 -.379E+01 0.000E+00 -.331E+02 -.156E-02 0.400E-07 -.271E-03 0.224E+02 0.527E+02 -.593E+00 -.282E+02 -.202E+02 -.857E+01 0.584E+01 -.325E+02 0.920E+01 0.114E-02 -.600E-03 0.185E-02 -.224E+02 0.527E+02 0.593E+00 0.282E+02 -.202E+02 0.857E+01 -.584E+01 -.325E+02 -.920E+01 -.114E-02 -.601E-03 -.185E-02 -.224E+02 -.527E+02 0.593E+00 0.282E+02 0.202E+02 0.857E+01 -.584E+01 0.325E+02 -.920E+01 -.114E-02 0.600E-03 -.185E-02 0.224E+02 -.527E+02 -.593E+00 -.282E+02 0.202E+02 -.857E+01 0.584E+01 0.325E+02 0.920E+01 0.114E-02 0.601E-03 0.185E-02 0.198E+02 -.108E+03 0.144E+03 -.561E+02 0.102E+03 -.160E+03 0.363E+02 0.610E+01 0.166E+02 0.287E-03 -.714E-03 0.127E-02 -.198E+02 -.108E+03 -.144E+03 0.561E+02 0.102E+03 0.160E+03 -.363E+02 0.610E+01 -.166E+02 -.286E-03 -.715E-03 -.127E-02 -.198E+02 0.108E+03 -.144E+03 0.561E+02 -.102E+03 0.160E+03 -.363E+02 -.610E+01 -.166E+02 -.287E-03 0.714E-03 -.127E-02 0.198E+02 0.108E+03 0.144E+03 -.561E+02 -.102E+03 -.160E+03 0.363E+02 -.610E+01 0.166E+02 0.286E-03 0.715E-03 0.127E-02 0.240E+02 0.112E+03 0.902E+02 -.613E+02 -.101E+03 -.900E+02 0.373E+02 -.113E+02 -.135E+00 -.349E-03 0.197E-02 -.226E-02 -.240E+02 0.112E+03 -.902E+02 0.613E+02 -.101E+03 0.900E+02 -.373E+02 -.113E+02 0.135E+00 0.349E-03 0.197E-02 0.226E-02 -.240E+02 -.112E+03 -.902E+02 0.613E+02 0.101E+03 0.900E+02 -.373E+02 0.113E+02 0.135E+00 0.349E-03 -.197E-02 0.226E-02 0.240E+02 -.112E+03 0.902E+02 -.613E+02 0.101E+03 -.900E+02 0.373E+02 0.113E+02 -.135E+00 -.349E-03 -.197E-02 -.226E-02 -.187E+02 0.338E+02 -.286E+02 0.398E+02 -.117E+02 0.414E+02 -.211E+02 -.222E+02 -.128E+02 0.363E-04 -.289E-05 -.756E-04 0.187E+02 0.338E+02 0.286E+02 -.398E+02 -.117E+02 -.414E+02 0.211E+02 -.222E+02 0.128E+02 -.363E-04 -.299E-05 0.755E-04 0.187E+02 -.338E+02 0.286E+02 -.398E+02 0.117E+02 -.414E+02 0.211E+02 0.222E+02 0.128E+02 -.363E-04 0.289E-05 0.756E-04 -.187E+02 -.338E+02 -.286E+02 0.398E+02 0.117E+02 0.414E+02 -.211E+02 0.222E+02 -.128E+02 0.363E-04 0.299E-05 -.755E-04 0.362E+02 -.917E-05 -.483E+02 -.646E+02 -.375E-11 0.257E+02 0.284E+02 -.271E-19 0.226E+02 -.517E-03 -.316E-07 -.180E-02 -.362E+02 0.917E-05 0.483E+02 0.646E+02 0.212E-11 -.257E+02 -.284E+02 0.271E-19 -.226E+02 0.517E-03 0.316E-07 0.180E-02 -.723E+02 -.709E-05 -.362E+02 0.801E+02 -.880E-12 0.377E+02 -.784E+01 0.000E+00 -.144E+01 -.533E-04 -.406E-07 0.124E-03 0.723E+02 0.709E-05 0.362E+02 -.801E+02 0.790E-12 -.377E+02 0.784E+01 0.000E+00 0.144E+01 0.533E-04 0.406E-07 -.124E-03 0.318E+02 0.319E-06 -.918E+02 -.358E+02 -.169E-11 0.993E+02 0.401E+01 0.000E+00 -.745E+01 0.727E-05 -.407E-07 0.440E-04 -.318E+02 -.319E-06 0.918E+02 0.358E+02 0.171E-11 -.993E+02 -.401E+01 0.000E+00 0.745E+01 -.727E-05 0.407E-07 -.440E-04 -.530E+02 0.586E-06 -.390E+02 0.597E+02 -.120E-11 0.419E+02 -.673E+01 -.424E-21 -.291E+01 0.593E-03 -.474E-08 0.301E-03 0.530E+02 -.586E-06 0.390E+02 -.597E+02 0.107E-11 -.419E+02 0.673E+01 0.424E-21 0.291E+01 -.593E-03 0.474E-08 -.301E-03 0.489E+02 0.158E-05 -.879E+02 -.541E+02 -.278E-11 0.945E+02 0.526E+01 0.000E+00 -.658E+01 -.363E-04 0.240E-07 0.713E-04 -.489E+02 -.158E-05 0.879E+02 0.541E+02 0.234E-11 -.945E+02 -.526E+01 0.000E+00 0.658E+01 0.363E-04 -.240E-07 -.713E-04 -.366E+02 0.277E+02 -.476E+02 0.410E+02 -.297E+02 0.527E+02 -.444E+01 0.197E+01 -.506E+01 0.326E-03 -.202E-03 0.439E-03 0.366E+02 0.277E+02 0.476E+02 -.410E+02 -.297E+02 -.527E+02 0.444E+01 0.197E+01 0.506E+01 -.326E-03 -.202E-03 -.439E-03 0.366E+02 -.277E+02 0.476E+02 -.410E+02 0.297E+02 -.527E+02 0.444E+01 -.197E+01 0.506E+01 -.326E-03 0.202E-03 -.439E-03 -.366E+02 -.277E+02 -.476E+02 0.410E+02 0.297E+02 0.527E+02 -.444E+01 -.197E+01 -.506E+01 0.326E-03 0.202E-03 0.439E-03 0.394E+02 0.658E+02 0.205E+02 -.435E+02 -.720E+02 -.225E+02 0.407E+01 0.615E+01 0.198E+01 -.297E-03 -.498E-03 -.347E-04 -.394E+02 0.658E+02 -.205E+02 0.435E+02 -.720E+02 0.225E+02 -.407E+01 0.615E+01 -.198E+01 0.297E-03 -.498E-03 0.347E-04 -.394E+02 -.658E+02 -.205E+02 0.435E+02 0.720E+02 0.225E+02 -.407E+01 -.615E+01 -.198E+01 0.297E-03 0.498E-03 0.347E-04 0.394E+02 -.658E+02 0.205E+02 -.435E+02 0.720E+02 -.225E+02 0.407E+01 -.615E+01 0.198E+01 -.297E-03 0.498E-03 -.347E-04 -.615E+02 -.176E+02 0.478E+02 0.684E+02 0.172E+02 -.517E+02 -.687E+01 0.517E+00 0.389E+01 0.388E-03 -.119E-03 -.156E-03 0.615E+02 -.176E+02 -.478E+02 -.684E+02 0.172E+02 0.517E+02 0.687E+01 0.517E+00 -.389E+01 -.388E-03 -.120E-03 0.156E-03 0.615E+02 0.176E+02 -.478E+02 -.684E+02 -.172E+02 0.517E+02 0.687E+01 -.517E+00 -.389E+01 -.388E-03 0.119E-03 0.156E-03 -.615E+02 0.176E+02 0.478E+02 0.684E+02 -.172E+02 -.517E+02 -.687E+01 -.517E+00 0.389E+01 0.388E-03 0.120E-03 -.156E-03 -.225E+02 -.461E+02 -.242E+02 0.241E+02 0.497E+02 0.310E+02 -.165E+01 -.359E+01 -.678E+01 0.571E-04 -.297E-04 0.217E-03 0.225E+02 -.461E+02 0.242E+02 -.241E+02 0.497E+02 -.310E+02 0.165E+01 -.359E+01 0.678E+01 -.571E-04 -.297E-04 -.217E-03 0.225E+02 0.461E+02 0.242E+02 -.241E+02 -.497E+02 -.310E+02 0.165E+01 0.359E+01 0.678E+01 -.571E-04 0.297E-04 -.217E-03 -.225E+02 0.461E+02 -.242E+02 0.241E+02 -.497E+02 0.310E+02 -.165E+01 0.359E+01 -.678E+01 0.571E-04 0.297E-04 0.217E-03 -.489E+02 0.234E+02 0.643E+02 0.540E+02 -.230E+02 -.710E+02 -.511E+01 -.404E+00 0.661E+01 -.204E-03 0.248E-03 0.159E-03 0.489E+02 0.234E+02 -.643E+02 -.540E+02 -.230E+02 0.710E+02 0.511E+01 -.404E+00 -.661E+01 0.204E-03 0.248E-03 -.159E-03 0.489E+02 -.234E+02 -.643E+02 -.540E+02 0.230E+02 0.710E+02 0.511E+01 0.404E+00 -.661E+01 0.204E-03 -.248E-03 -.159E-03 -.489E+02 -.234E+02 0.643E+02 0.540E+02 0.230E+02 -.710E+02 -.511E+01 0.404E+00 0.661E+01 -.204E-03 -.248E-03 0.159E-03 -.359E+02 0.548E+02 -.238E+02 0.393E+02 -.594E+02 0.296E+02 -.335E+01 0.452E+01 -.585E+01 -.102E-03 0.220E-03 -.291E-03 0.359E+02 0.548E+02 0.238E+02 -.393E+02 -.594E+02 -.296E+02 0.335E+01 0.452E+01 0.585E+01 0.102E-03 0.220E-03 0.291E-03 0.359E+02 -.548E+02 0.238E+02 -.393E+02 0.594E+02 -.296E+02 0.335E+01 -.452E+01 0.585E+01 0.102E-03 -.220E-03 0.291E-03 -.359E+02 -.548E+02 -.238E+02 0.393E+02 0.594E+02 0.296E+02 -.335E+01 -.452E+01 -.585E+01 -.102E-03 -.220E-03 -.291E-03 -.295E+01 0.800E+02 -.288E+01 0.367E+01 -.877E+02 0.227E+01 -.747E+00 0.765E+01 0.611E+00 0.258E-04 0.883E-04 -.206E-06 0.295E+01 0.800E+02 0.288E+01 -.367E+01 -.877E+02 -.227E+01 0.747E+00 0.765E+01 -.611E+00 -.258E-04 0.882E-04 0.218E-06 0.295E+01 -.800E+02 0.288E+01 -.367E+01 0.877E+02 -.227E+01 0.747E+00 -.765E+01 -.611E+00 -.258E-04 -.883E-04 0.206E-06 -.295E+01 -.800E+02 -.288E+01 0.367E+01 0.877E+02 0.227E+01 -.747E+00 -.765E+01 0.611E+00 0.258E-04 -.882E-04 -.218E-06 0.453E+02 -.101E+02 0.207E+02 -.521E+02 0.118E+02 -.245E+02 0.673E+01 -.173E+01 0.376E+01 -.121E-03 0.137E-03 0.926E-04 -.453E+02 -.101E+02 -.207E+02 0.521E+02 0.118E+02 0.245E+02 -.673E+01 -.173E+01 -.376E+01 0.121E-03 0.137E-03 -.926E-04 -.453E+02 0.101E+02 -.207E+02 0.521E+02 -.118E+02 0.245E+02 -.673E+01 0.173E+01 -.376E+01 0.121E-03 -.137E-03 -.926E-04 0.453E+02 0.101E+02 0.207E+02 -.521E+02 -.118E+02 -.245E+02 0.673E+01 0.173E+01 0.376E+01 -.121E-03 -.137E-03 0.926E-04 -.588E+02 -.569E-05 0.161E+02 0.658E+02 0.571E-12 -.185E+02 -.702E+01 0.000E+00 0.244E+01 -.962E-03 -.295E-07 0.191E-03 0.588E+02 0.569E-05 -.161E+02 -.658E+02 -.932E-12 0.185E+02 0.702E+01 0.000E+00 -.244E+01 0.962E-03 0.295E-07 -.191E-03 0.130E+02 -.104E-05 -.787E+02 -.134E+02 -.514E-12 0.868E+02 0.366E+00 0.000E+00 -.807E+01 -.761E-04 -.251E-07 -.538E-03 -.130E+02 0.104E-05 0.787E+02 0.134E+02 0.935E-12 -.868E+02 -.366E+00 0.000E+00 0.807E+01 0.761E-04 0.251E-07 0.538E-03 ----------------------------------------------------------------------------------------------- -.125E-09 -.111E-09 0.317E-09 -.211E-12 0.479E-12 0.696E-12 0.355E-14 -.622E-14 -.284E-13 -.962E-11 0.153E-10 -.226E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38527 0.00000 3.90340 -0.005231 -0.000000 -0.000266 5.49423 0.00000 5.41591 0.005231 -0.000000 0.000266 2.97228 0.00000 8.73395 -0.001968 -0.000000 -0.000946 15.90723 0.00000 0.58535 0.001968 -0.000000 0.000946 22.86909 4.95758 7.81531 -0.001096 -0.005127 0.001338 15.75423 4.95758 1.39616 0.001096 -0.005127 -0.001338 5.88232 3.03604 1.45008 0.001096 0.005127 -0.001338 12.99718 3.03604 7.86923 -0.001096 0.005127 0.001338 9.43975 0.00000 4.65965 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50380 3.99681 4.68661 0.000000 -0.000000 0.000000 14.37570 3.99681 4.63269 0.000000 -0.000000 0.000000 19.56030 4.00266 2.20907 -0.002052 0.004782 0.009843 19.06302 4.00266 7.00240 0.002052 0.004782 -0.009843 9.19111 3.99096 7.05632 0.002052 -0.004782 -0.009843 9.68839 3.99096 2.26299 -0.002052 -0.004782 0.009843 21.20475 5.27725 4.75274 -0.014662 0.014589 -0.023235 17.41857 5.27725 4.45873 0.014662 0.014589 0.023235 7.54666 2.71638 4.51265 0.014662 -0.014589 0.023235 11.33284 2.71638 4.80665 -0.014662 -0.014589 -0.023235 16.94991 2.72663 9.22148 -0.008169 0.009701 -0.017422 21.67341 2.72663 -0.01001 0.008169 0.009701 0.017422 11.80150 5.26699 0.04391 0.008169 -0.009701 0.017422 7.07800 5.26699 9.27540 -0.008169 -0.009701 -0.017422 3.87971 0.00000 2.51855 -0.003813 -0.000000 0.015376 14.99979 0.00000 6.80076 0.003813 -0.000000 -0.015376 2.23867 0.00000 5.68138 -0.008405 -0.000000 0.009847 16.64083 0.00000 3.63793 0.008405 -0.000000 -0.009847 23.24567 6.20555 1.17381 0.003077 0.001637 -0.006018 15.37765 6.20555 8.03766 -0.003077 0.001637 0.006018 5.50574 1.78807 8.09158 -0.003077 -0.001637 0.006018 13.37376 1.78807 1.22773 0.003077 -0.001637 -0.006018 20.34246 3.85504 8.56850 -0.018810 -0.004582 -0.003575 18.28086 3.85504 0.64297 0.018810 -0.004582 0.003575 8.40895 4.13858 0.69689 0.018810 0.004582 0.003575 10.47055 4.13858 8.62242 -0.018810 0.004582 -0.003575 20.79684 4.15047 3.88232 0.008850 0.009469 0.000960 17.82647 4.15047 5.32915 -0.008850 0.009469 -0.000960 7.95457 3.84315 5.38307 -0.008850 -0.009469 -0.000960 10.92494 3.84315 3.93624 0.008850 -0.009469 0.000960 20.62180 5.11456 6.09693 0.008930 0.004486 0.011970 18.00152 5.11456 3.11455 -0.008930 0.004486 -0.011970 8.12961 2.87906 3.16846 -0.008930 -0.004486 -0.011970 10.74989 2.87906 6.15084 0.008930 -0.004486 0.011970 20.75758 6.57466 4.13729 0.019325 -0.007574 0.003883 17.86574 6.57466 5.07418 -0.019325 -0.007574 -0.003883 7.99383 1.41896 5.12809 -0.019325 0.007574 -0.003883 10.88567 1.41896 4.19121 0.019325 0.007574 0.003883 20.29083 1.43768 8.83053 -0.000813 0.014446 -0.000236 18.33249 1.43768 0.38094 0.000813 0.014446 0.000236 8.46058 6.55595 0.43486 0.000813 -0.014446 0.000236 10.41892 6.55595 8.88445 -0.000813 -0.014446 -0.000236 21.14001 2.91531 1.37249 -0.003722 -0.006461 -0.019229 17.48331 2.91531 7.83898 0.003722 -0.006461 0.019229 7.61140 5.07831 7.89290 0.003722 0.006461 0.019229 11.26810 5.07831 1.42641 -0.003722 0.006461 -0.019229 22.69167 5.35412 4.85697 -0.050422 0.000241 -0.005075 15.93165 5.35412 4.35450 0.050422 0.000241 0.005075 6.05974 2.63950 4.40842 0.050422 -0.000241 0.005075 12.81976 2.63950 4.91089 -0.050422 -0.000241 -0.005075 3.39909 2.67639 0.11362 0.014280 -0.002953 -0.001745 15.48041 2.67639 9.20568 -0.014280 -0.002953 0.001745 25.35232 5.31723 9.15176 -0.014280 0.002953 0.001745 13.27100 5.31723 0.05971 0.014280 0.002953 -0.001745 0.71830 0.00000 1.94981 0.021036 -0.000000 0.010832 18.16120 0.00000 7.36950 -0.021036 -0.000000 -0.010832 9.97139 0.00000 6.61510 0.021774 -0.000000 0.023730 8.90811 0.00000 2.70420 -0.021774 -0.000000 -0.023730 3.58911 2.75425 6.07030 0.015958 0.011311 0.007777 15.29040 2.75425 3.24901 -0.015958 0.011311 -0.007777 25.16230 5.23937 3.19509 -0.015958 -0.011311 -0.007777 13.46101 5.23937 6.01638 0.015958 -0.011311 0.007777 20.26472 5.81144 1.50602 -0.003957 0.009529 -0.001703 18.35860 5.81144 7.70545 0.003957 0.009529 0.001703 8.48669 2.18218 7.75936 0.003957 -0.009529 0.001703 10.39281 2.18218 1.55994 -0.003957 -0.009529 -0.001703 19.74378 2.24280 6.13639 0.012869 -0.005761 -0.002706 18.87954 2.24280 3.07508 -0.012869 -0.005761 0.002706 9.00763 5.75082 3.12900 -0.012869 0.005761 0.002706 9.87187 5.75082 6.19031 0.012869 0.005761 -0.002706 3.59696 2.98371 3.16111 -0.013849 -0.001810 -0.007224 15.28255 2.98371 6.15820 0.013849 -0.001810 0.007224 25.15445 5.00991 6.10428 0.013849 0.001810 0.007224 13.46886 5.00991 3.10719 -0.013849 0.001810 -0.007224 12.23035 0.00000 7.91785 0.014411 -0.000000 0.010072 6.64915 0.00000 1.40145 -0.014411 -0.000000 -0.010072 1.68369 0.00000 2.14354 -0.039243 -0.000000 -0.006042 17.19581 0.00000 7.17577 0.039243 -0.000000 0.006042 0.26832 0.00000 2.81100 0.002214 -0.000000 0.012264 18.61118 0.00000 6.50831 -0.002214 -0.000000 -0.012264 10.88299 0.00000 7.02566 -0.006111 -0.000000 -0.003573 7.99651 0.00000 2.29365 0.006111 -0.000000 0.003573 9.36836 0.00000 7.37712 0.011682 -0.000000 0.004483 9.51115 0.00000 1.94219 -0.011682 -0.000000 -0.004483 4.22128 2.44932 6.79185 -0.002635 -0.006050 0.010882 14.65822 2.44932 2.52746 0.002635 -0.006050 -0.010882 24.53013 5.54430 2.47354 0.002635 0.006050 -0.010882 14.09319 5.54430 6.73793 -0.002635 0.006050 0.010882 3.07397 1.94348 5.82270 -0.004918 -0.016088 -0.005326 15.80553 1.94348 3.49661 0.004918 -0.016088 0.005326 25.67744 6.05014 3.44269 0.004918 0.016088 0.005326 12.94588 6.05014 5.76878 -0.004918 0.016088 -0.005326 21.13368 5.74975 1.04156 0.009641 0.002699 0.006247 17.48963 5.74975 8.16991 -0.009641 0.002699 -0.006247 7.61773 2.24388 8.22383 -0.009641 -0.002699 -0.006247 11.26178 2.24388 1.09547 0.009641 -0.002699 0.006247 20.49348 6.25946 2.35731 -0.007588 -0.001645 0.006047 18.12983 6.25946 6.85416 0.007588 -0.001645 -0.006047 8.25792 1.73416 6.90808 0.007588 0.001645 -0.006047 10.62158 1.73416 2.41123 -0.007588 0.001645 0.006047 20.35960 2.28318 5.38014 -0.015271 0.012062 -0.006037 18.26372 2.28318 3.83133 0.015271 0.012062 0.006037 8.39181 5.71044 3.88525 0.015271 -0.012062 0.006037 10.48769 5.71044 5.43406 -0.015271 -0.012062 -0.006037 20.17133 1.69536 6.83208 0.009280 -0.007662 -0.008743 18.45199 1.69536 2.37939 -0.009280 -0.007662 0.008743 8.58008 6.29827 2.43331 -0.009280 0.007662 0.008743 10.29942 6.29827 6.88600 0.009280 0.007662 -0.008743 3.68527 2.00146 3.07673 -0.001334 -0.001404 0.009214 15.19423 2.00146 6.24258 0.001334 -0.001404 -0.009214 25.06614 5.99216 6.18866 0.001334 0.001404 -0.009214 13.55718 5.99216 3.02281 -0.001334 0.001404 0.009214 22.49646 3.18763 2.58075 0.013235 0.005195 0.005806 16.12686 3.18763 6.63072 -0.013235 0.005195 -0.005806 6.25495 4.80599 6.68464 -0.013235 -0.005195 -0.005806 12.62455 4.80599 2.63467 0.013235 -0.005195 0.005806 13.17821 0.00000 7.61953 -0.012637 -0.000000 -0.014577 5.70129 0.00000 1.69978 0.012637 -0.000000 0.014577 12.21259 0.00000 8.90037 -0.018103 -0.000000 -0.035457 6.66691 0.00000 0.41894 0.018103 -0.000000 0.035457 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2066565940 eV energy without entropy= -689.2066565940 energy(sigma->0) = -689.20665659 d Force = 0.4219566E-03[ 0.305E-03, 0.539E-03] d Energy = 0.4839133E-03-0.620E-04 d Force = 0.1877553E+01[ 0.188E+01, 0.188E+01] d Ewald = 0.1820182E+01 0.574E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7729523E-04 (-0.4849657E-01) number of electron 559.9999931 magnetization augmentation part 35.1027786 magnetization free energy = -0.676479628501E+03 energy without entropy= -0.676479628501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.9520224E-03 (-0.1115234E-02) number of electron 559.9999931 magnetization augmentation part 35.1036302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9450 0.9450 free energy = -0.676480580523E+03 energy without entropy= -0.676480580523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5277630E-04 (-0.2170698E-04) number of electron 559.9999931 magnetization augmentation part 35.1027784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5088 1.0743 1.9433 free energy = -0.676480527747E+03 energy without entropy= -0.676480527747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3435438E-05 (-0.1644187E-04) number of electron 559.9999931 magnetization augmentation part 35.1022684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4177 2.3096 0.9717 0.9717 free energy = -0.676480524311E+03 energy without entropy= -0.676480524311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2119312E-05 (-0.2559631E-05) number of electron 559.9999931 magnetization augmentation part 35.1022684 magnetization free energy = -0.676480526431E+03 energy without entropy= -0.676480526431E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2478 2 -35.2478 3 -34.9046 4 -34.9046 5 -34.8116 6 -34.8116 7 -34.8116 8 -34.8116 9 -38.8907 10 -38.9401 11 -38.8246 12 -38.8246 13 -38.8338 14 -38.8338 15 -38.8338 16 -38.8338 17 -95.0144 18 -95.0144 19 -95.0144 20 -95.0144 21 -94.6998 22 -94.6998 23 -94.6998 24 -94.6998 25 -93.7523 26 -93.7523 27 -93.1981 28 -93.1981 29 -93.0819 30 -93.0819 31 -93.0819 32 -93.0819 33 -74.2857 34 -74.2857 35 -74.2857 36 -74.2857 37 -74.5347 38 -74.5347 39 -74.5347 40 -74.5347 41 -74.4955 42 -74.4955 43 -74.4955 44 -74.4955 45 -74.6843 46 -74.6843 47 -74.6843 48 -74.6843 49 -74.4229 50 -74.4229 51 -74.4229 52 -74.4229 53 -74.3651 54 -74.3651 55 -74.3651 56 -74.3651 57 -74.5969 58 -74.5969 59 -74.5969 60 -74.5969 61 -74.0298 62 -74.0298 63 -74.0298 64 -74.0298 65 -75.0147 66 -75.0147 67 -74.6844 68 -74.6844 69 -74.9238 70 -74.9238 71 -74.9238 72 -74.9238 73 -74.7162 74 -74.7162 75 -74.7162 76 -74.7162 77 -75.2355 78 -75.2354 79 -75.2355 80 -75.2354 81 -74.9307 82 -74.9307 83 -74.9307 84 -74.9307 85 -74.9090 86 -74.9090 87 -38.4977 88 -38.4977 89 -38.9271 90 -38.9271 91 -37.8214 92 -37.8214 93 -38.7622 94 -38.7622 95 -38.0593 96 -38.0594 97 -38.0593 98 -38.0594 99 -38.4037 100 -38.4038 101 -38.4037 102 -38.4038 103 -38.1312 104 -38.1313 105 -38.1312 106 -38.1313 107 -38.3225 108 -38.3226 109 -38.3225 110 -38.3226 111 -38.9240 112 -38.9241 113 -38.9240 114 -38.9241 115 -38.7340 116 -38.7340 117 -38.7340 118 -38.7340 119 -38.4301 120 -38.4301 121 -38.4301 122 -38.4301 123 -38.2281 124 -38.2281 125 -38.2281 126 -38.2281 127 -38.3988 128 -38.3988 129 -38.5324 130 -38.5324 E-fermi : -0.0381 XC(G=0): -8.6720 alpha+bet : -7.9224 Fermi energy: -0.0381083216 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9726 2.00000 2 -27.9726 2.00000 3 -27.6474 2.00000 4 -27.6473 2.00000 5 -27.5492 2.00000 6 -27.5492 2.00000 7 -27.5428 2.00000 8 -27.5427 2.00000 9 -23.4569 2.00000 10 -23.4475 2.00000 11 -23.3890 2.00000 12 -23.3859 2.00000 13 -23.1210 2.00000 14 -23.1153 2.00000 15 -23.0608 2.00000 16 -23.0559 2.00000 17 -19.9916 2.00000 18 -19.9575 2.00000 19 -19.9309 2.00000 20 -19.8920 2.00000 21 -19.7694 2.00000 22 -19.7453 2.00000 23 -19.7258 2.00000 24 -19.7257 2.00000 25 -19.6766 2.00000 26 -19.6504 2.00000 27 -19.6243 2.00000 28 -19.6228 2.00000 29 -19.5539 2.00000 30 -19.5454 2.00000 31 -19.5440 2.00000 32 -19.5382 2.00000 33 -19.5303 2.00000 34 -19.5132 2.00000 35 -19.4887 2.00000 36 -19.4796 2.00000 37 -19.2991 2.00000 38 -19.2660 2.00000 39 -19.2185 2.00000 40 -19.2181 2.00000 41 -19.2153 2.00000 42 -19.2027 2.00000 43 -19.1860 2.00000 44 -19.1839 2.00000 45 -19.1742 2.00000 46 -19.1693 2.00000 47 -19.1054 2.00000 48 -19.0961 2.00000 49 -19.0806 2.00000 50 -19.0387 2.00000 51 -18.9694 2.00000 52 -18.9296 2.00000 53 -18.9288 2.00000 54 -18.9199 2.00000 55 -18.8874 2.00000 56 -18.8707 2.00000 57 -18.8677 2.00000 58 -18.8644 2.00000 59 -18.8232 2.00000 60 -18.8041 2.00000 61 -18.7673 2.00000 62 -18.7443 2.00000 63 -13.4282 2.00000 64 -13.4267 2.00000 65 -12.8618 2.00000 66 -12.8563 2.00000 67 -12.7911 2.00000 68 -12.7882 2.00000 69 -12.7210 2.00000 70 -12.7186 2.00000 71 -11.4856 2.00000 72 -11.4854 2.00000 73 -11.4794 2.00000 74 -11.4770 2.00000 75 -11.4471 2.00000 76 -11.4471 2.00000 77 -11.1851 2.00000 78 -11.1802 2.00000 79 -11.1605 2.00000 80 -11.1553 2.00000 81 -11.1535 2.00000 82 -11.1505 2.00000 83 -11.1295 2.00000 84 -11.1244 2.00000 85 -11.0991 2.00000 86 -11.0953 2.00000 87 -11.0691 2.00000 88 -11.0652 2.00000 89 -11.0463 2.00000 90 -11.0416 2.00000 91 -11.0393 2.00000 92 -11.0392 2.00000 93 -11.0300 2.00000 94 -11.0279 2.00000 95 -9.4817 2.00000 96 -9.3079 2.00000 97 -9.2786 2.00000 98 -9.1038 2.00000 99 -9.0760 2.00000 100 -8.8329 2.00000 101 -8.8274 2.00000 102 -8.6780 2.00000 103 -8.0536 2.00000 104 -7.8927 2.00000 105 -7.8432 2.00000 106 -7.7047 2.00000 107 -7.6917 2.00000 108 -7.6705 2.00000 109 -7.6145 2.00000 110 -7.5786 2.00000 111 -7.5783 2.00000 112 -7.5062 2.00000 113 -7.4705 2.00000 114 -7.4539 2.00000 115 -7.4179 2.00000 116 -7.4141 2.00000 117 -7.4000 2.00000 118 -7.3347 2.00000 119 -7.3233 2.00000 120 -7.2916 2.00000 121 -7.2629 2.00000 122 -7.1854 2.00000 123 -7.1796 2.00000 124 -7.0592 2.00000 125 -7.0234 2.00000 126 -6.9705 2.00000 127 -6.9698 2.00000 128 -6.8565 2.00000 129 -6.7869 2.00000 130 -6.7457 2.00000 131 -6.6481 2.00000 132 -6.6463 2.00000 133 -6.6373 2.00000 134 -6.5954 2.00000 135 -6.5679 2.00000 136 -6.5199 2.00000 137 -6.3789 2.00000 138 -6.3682 2.00000 139 -6.3474 2.00000 140 -6.2404 2.00000 141 -6.2164 2.00000 142 -6.2075 2.00000 143 -6.0937 2.00000 144 -6.0831 2.00000 145 -5.9444 2.00000 146 -5.9440 2.00000 147 -5.7531 2.00000 148 -5.7105 2.00000 149 -5.3438 2.00000 150 -5.3046 2.00000 151 -5.1715 2.00000 152 -5.1479 2.00000 153 -4.9371 2.00000 154 -4.8615 2.00000 155 -4.8569 2.00000 156 -4.8418 2.00000 157 -4.7769 2.00000 158 -4.6726 2.00000 159 -4.6038 2.00000 160 -4.5828 2.00000 161 -4.5705 2.00000 162 -4.5031 2.00000 163 -4.4462 2.00000 164 -4.4134 2.00000 165 -4.3400 2.00000 166 -4.2990 2.00000 167 -4.1453 2.00000 168 -4.1329 2.00000 169 -3.8234 2.00000 170 -3.7555 2.00000 171 -3.7388 2.00000 172 -3.6963 2.00000 173 -3.6474 2.00000 174 -3.6031 2.00000 175 -3.5383 2.00000 176 -3.5033 2.00000 177 -3.4848 2.00000 178 -3.4551 2.00000 179 -3.4180 2.00000 180 -3.3603 2.00000 181 -3.2782 2.00000 182 -3.2578 2.00000 183 -3.2516 2.00000 184 -3.2402 2.00000 185 -3.2098 2.00000 186 -3.1861 2.00000 187 -3.1785 2.00000 188 -3.1397 2.00000 189 -3.1328 2.00000 190 -3.1009 2.00000 191 -3.0645 2.00000 192 -2.9939 2.00000 193 -2.9797 2.00000 194 -2.9721 2.00000 195 -2.9124 2.00000 196 -2.8621 2.00000 197 -2.8366 2.00000 198 -2.8328 2.00000 199 -2.8270 2.00000 200 -2.7591 2.00000 201 -2.7506 2.00000 202 -2.6874 2.00000 203 -2.5864 2.00000 204 -2.5761 2.00000 205 -2.5605 2.00000 206 -2.5353 2.00000 207 -2.5263 2.00000 208 -2.5029 2.00000 209 -2.4092 2.00000 210 -2.3881 2.00000 211 -2.3247 2.00000 212 -2.2820 2.00000 213 -2.2710 2.00000 214 -2.2425 2.00000 215 -2.2223 2.00000 216 -2.2136 2.00000 217 -2.1520 2.00000 218 -2.1289 2.00000 219 -2.0764 2.00000 220 -2.0045 2.00000 221 -1.9752 2.00000 222 -1.9539 2.00000 223 -1.9140 2.00000 224 -1.7647 2.00000 225 -1.7642 2.00000 226 -1.7631 2.00000 227 -1.7337 2.00000 228 -1.6914 2.00000 229 -1.5838 2.00000 230 -1.5725 2.00000 231 -1.5457 2.00000 232 -1.5364 2.00000 233 -1.5011 2.00000 234 -1.4898 2.00000 235 -1.4053 2.00000 236 -1.3821 2.00000 237 -1.3249 2.00000 238 -1.2792 2.00000 239 -1.2597 2.00000 240 -1.2240 2.00000 241 -1.2125 2.00000 242 -1.1891 2.00000 243 -1.1855 2.00000 244 -1.1814 2.00000 245 -1.1407 2.00000 246 -1.0940 2.00000 247 -1.0812 2.00000 248 -1.0571 2.00000 249 -1.0517 2.00000 250 -1.0446 2.00000 251 -1.0390 2.00000 252 -0.9677 2.00000 253 -0.9651 2.00000 254 -0.9648 2.00000 255 -0.9489 2.00000 256 -0.9183 2.00000 257 -0.9069 2.00000 258 -0.8838 2.00000 259 -0.8752 2.00000 260 -0.8680 2.00000 261 -0.8518 2.00000 262 -0.8500 2.00000 263 -0.8355 2.00000 264 -0.8276 2.00000 265 -0.8102 2.00000 266 -0.8017 2.00000 267 -0.7440 2.00000 268 -0.7383 2.00000 269 -0.7157 2.00000 270 -0.7084 2.00000 271 -0.6624 2.00000 272 -0.6493 2.00000 273 -0.6482 2.00000 274 -0.6337 2.00000 275 -0.5712 2.00000 276 -0.5552 2.00000 277 -0.5498 2.00000 278 -0.5439 2.00000 279 -0.3617 2.00000 280 -0.3484 2.00000 281 4.6608 0.00000 282 5.7905 0.00000 283 6.0143 0.00000 284 6.2965 0.00000 285 6.4111 0.00000 286 6.6022 0.00000 287 6.6428 0.00000 288 6.7220 0.00000 289 6.8693 0.00000 290 6.9314 0.00000 291 7.0717 0.00000 292 7.1377 0.00000 293 7.1422 0.00000 294 7.2169 0.00000 295 7.3151 0.00000 296 7.3238 0.00000 297 7.3768 0.00000 298 7.4379 0.00000 299 7.5949 0.00000 300 7.6643 0.00000 301 7.6767 0.00000 302 7.6950 0.00000 303 7.7710 0.00000 304 7.7718 0.00000 305 7.7751 0.00000 306 7.8077 0.00000 307 7.8353 0.00000 308 7.9104 0.00000 309 7.9377 0.00000 310 8.0005 0.00000 311 8.0113 0.00000 312 8.0338 0.00000 313 8.0587 0.00000 314 8.1000 0.00000 315 8.1469 0.00000 316 8.1550 0.00000 317 8.1557 0.00000 318 8.1746 0.00000 319 8.2058 0.00000 320 8.2733 0.00000 321 8.2770 0.00000 322 8.2772 0.00000 323 8.3252 0.00000 324 8.4244 0.00000 325 8.4251 0.00000 326 8.4290 0.00000 327 8.4787 0.00000 328 8.4971 0.00000 329 8.5268 0.00000 330 8.6160 0.00000 331 8.6601 0.00000 332 8.6665 0.00000 333 8.6890 0.00000 334 8.6893 0.00000 335 8.7286 0.00000 336 8.7672 0.00000 337 8.7913 0.00000 338 8.7987 0.00000 339 8.9239 0.00000 340 8.9239 0.00000 341 8.9306 0.00000 342 8.9590 0.00000 343 9.0004 0.00000 344 9.0069 0.00000 345 9.0274 0.00000 346 9.0446 0.00000 347 9.1222 0.00000 348 9.1578 0.00000 349 9.1798 0.00000 350 9.2070 0.00000 351 9.2369 0.00000 352 9.2539 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9726 2.00000 2 -27.9726 2.00000 3 -27.6474 2.00000 4 -27.6474 2.00000 5 -27.5492 2.00000 6 -27.5492 2.00000 7 -27.5428 2.00000 8 -27.5428 2.00000 9 -23.4562 2.00000 10 -23.4484 2.00000 11 -23.3899 2.00000 12 -23.3851 2.00000 13 -23.1215 2.00000 14 -23.1148 2.00000 15 -23.0602 2.00000 16 -23.0564 2.00000 17 -19.9915 2.00000 18 -19.9578 2.00000 19 -19.9304 2.00000 20 -19.8929 2.00000 21 -19.7664 2.00000 22 -19.7444 2.00000 23 -19.7291 2.00000 24 -19.7258 2.00000 25 -19.6768 2.00000 26 -19.6490 2.00000 27 -19.6257 2.00000 28 -19.6246 2.00000 29 -19.5530 2.00000 30 -19.5480 2.00000 31 -19.5423 2.00000 32 -19.5380 2.00000 33 -19.5284 2.00000 34 -19.5145 2.00000 35 -19.4838 2.00000 36 -19.4834 2.00000 37 -19.2963 2.00000 38 -19.2683 2.00000 39 -19.2225 2.00000 40 -19.2194 2.00000 41 -19.2122 2.00000 42 -19.2048 2.00000 43 -19.1894 2.00000 44 -19.1810 2.00000 45 -19.1739 2.00000 46 -19.1668 2.00000 47 -19.1024 2.00000 48 -19.1004 2.00000 49 -19.0723 2.00000 50 -19.0446 2.00000 51 -18.9687 2.00000 52 -18.9299 2.00000 53 -18.9294 2.00000 54 -18.9201 2.00000 55 -18.8880 2.00000 56 -18.8700 2.00000 57 -18.8667 2.00000 58 -18.8647 2.00000 59 -18.8232 2.00000 60 -18.8041 2.00000 61 -18.7674 2.00000 62 -18.7445 2.00000 63 -13.4275 2.00000 64 -13.4274 2.00000 65 -12.8594 2.00000 66 -12.8588 2.00000 67 -12.7899 2.00000 68 -12.7894 2.00000 69 -12.7198 2.00000 70 -12.7193 2.00000 71 -11.4858 2.00000 72 -11.4854 2.00000 73 -11.4786 2.00000 74 -11.4778 2.00000 75 -11.4472 2.00000 76 -11.4470 2.00000 77 -11.1831 2.00000 78 -11.1829 2.00000 79 -11.1603 2.00000 80 -11.1602 2.00000 81 -11.1490 2.00000 82 -11.1489 2.00000 83 -11.1281 2.00000 84 -11.1278 2.00000 85 -11.0968 2.00000 86 -11.0967 2.00000 87 -11.0671 2.00000 88 -11.0670 2.00000 89 -11.0444 2.00000 90 -11.0440 2.00000 91 -11.0395 2.00000 92 -11.0393 2.00000 93 -11.0288 2.00000 94 -11.0288 2.00000 95 -9.4720 2.00000 96 -9.3323 2.00000 97 -9.2638 2.00000 98 -9.1369 2.00000 99 -9.0175 2.00000 100 -8.8863 2.00000 101 -8.7972 2.00000 102 -8.6822 2.00000 103 -8.0409 2.00000 104 -7.9192 2.00000 105 -7.8448 2.00000 106 -7.6912 2.00000 107 -7.6871 2.00000 108 -7.6661 2.00000 109 -7.6090 2.00000 110 -7.6069 2.00000 111 -7.5464 2.00000 112 -7.5324 2.00000 113 -7.4549 2.00000 114 -7.4347 2.00000 115 -7.4229 2.00000 116 -7.4116 2.00000 117 -7.3718 2.00000 118 -7.3647 2.00000 119 -7.3140 2.00000 120 -7.3059 2.00000 121 -7.2475 2.00000 122 -7.2003 2.00000 123 -7.1529 2.00000 124 -7.0802 2.00000 125 -7.0132 2.00000 126 -7.0000 2.00000 127 -6.9728 2.00000 128 -6.9309 2.00000 129 -6.7357 2.00000 130 -6.7157 2.00000 131 -6.6861 2.00000 132 -6.6450 2.00000 133 -6.6089 2.00000 134 -6.5786 2.00000 135 -6.5527 2.00000 136 -6.5190 2.00000 137 -6.4235 2.00000 138 -6.3577 2.00000 139 -6.3420 2.00000 140 -6.2363 2.00000 141 -6.2262 2.00000 142 -6.2074 2.00000 143 -6.0880 2.00000 144 -6.0859 2.00000 145 -5.9518 2.00000 146 -5.9346 2.00000 147 -5.7436 2.00000 148 -5.7202 2.00000 149 -5.3321 2.00000 150 -5.3117 2.00000 151 -5.1940 2.00000 152 -5.1436 2.00000 153 -4.9073 2.00000 154 -4.8916 2.00000 155 -4.8521 2.00000 156 -4.7930 2.00000 157 -4.7638 2.00000 158 -4.7221 2.00000 159 -4.5949 2.00000 160 -4.5802 2.00000 161 -4.5443 2.00000 162 -4.5272 2.00000 163 -4.4351 2.00000 164 -4.4251 2.00000 165 -4.3280 2.00000 166 -4.3279 2.00000 167 -4.1543 2.00000 168 -4.1279 2.00000 169 -3.8334 2.00000 170 -3.7703 2.00000 171 -3.7169 2.00000 172 -3.6940 2.00000 173 -3.6382 2.00000 174 -3.6062 2.00000 175 -3.5617 2.00000 176 -3.5281 2.00000 177 -3.4691 2.00000 178 -3.4543 2.00000 179 -3.4102 2.00000 180 -3.3836 2.00000 181 -3.2672 2.00000 182 -3.2577 2.00000 183 -3.2317 2.00000 184 -3.2309 2.00000 185 -3.1883 2.00000 186 -3.1778 2.00000 187 -3.1702 2.00000 188 -3.1676 2.00000 189 -3.1313 2.00000 190 -3.1012 2.00000 191 -3.0680 2.00000 192 -2.9863 2.00000 193 -2.9811 2.00000 194 -2.9512 2.00000 195 -2.9239 2.00000 196 -2.8965 2.00000 197 -2.8741 2.00000 198 -2.8312 2.00000 199 -2.8045 2.00000 200 -2.7433 2.00000 201 -2.7122 2.00000 202 -2.7024 2.00000 203 -2.5824 2.00000 204 -2.5667 2.00000 205 -2.5531 2.00000 206 -2.5428 2.00000 207 -2.5228 2.00000 208 -2.5074 2.00000 209 -2.4205 2.00000 210 -2.3842 2.00000 211 -2.3081 2.00000 212 -2.3065 2.00000 213 -2.2513 2.00000 214 -2.2451 2.00000 215 -2.2127 2.00000 216 -2.2028 2.00000 217 -2.1604 2.00000 218 -2.1283 2.00000 219 -2.1193 2.00000 220 -1.9915 2.00000 221 -1.9853 2.00000 222 -1.9469 2.00000 223 -1.9014 2.00000 224 -1.7743 2.00000 225 -1.7725 2.00000 226 -1.7615 2.00000 227 -1.7200 2.00000 228 -1.7108 2.00000 229 -1.5780 2.00000 230 -1.5760 2.00000 231 -1.5336 2.00000 232 -1.5295 2.00000 233 -1.5115 2.00000 234 -1.4580 2.00000 235 -1.4042 2.00000 236 -1.3974 2.00000 237 -1.3280 2.00000 238 -1.2767 2.00000 239 -1.2738 2.00000 240 -1.2163 2.00000 241 -1.2155 2.00000 242 -1.1907 2.00000 243 -1.1824 2.00000 244 -1.1641 2.00000 245 -1.1309 2.00000 246 -1.1114 2.00000 247 -1.1034 2.00000 248 -1.0783 2.00000 249 -1.0431 2.00000 250 -1.0168 2.00000 251 -1.0140 2.00000 252 -1.0062 2.00000 253 -0.9851 2.00000 254 -0.9635 2.00000 255 -0.9319 2.00000 256 -0.9298 2.00000 257 -0.9176 2.00000 258 -0.8982 2.00000 259 -0.8822 2.00000 260 -0.8582 2.00000 261 -0.8544 2.00000 262 -0.8285 2.00000 263 -0.8180 2.00000 264 -0.7967 2.00000 265 -0.7913 2.00000 266 -0.7775 2.00000 267 -0.7737 2.00000 268 -0.7532 2.00000 269 -0.7219 2.00000 270 -0.7209 2.00000 271 -0.6863 2.00000 272 -0.6542 2.00000 273 -0.6540 2.00000 274 -0.6243 2.00000 275 -0.5778 2.00000 276 -0.5649 2.00000 277 -0.5586 2.00000 278 -0.4955 2.00000 279 -0.3700 2.00000 280 -0.3596 2.00000 281 5.0157 0.00000 282 5.1806 0.00000 283 6.1103 0.00000 284 6.1994 0.00000 285 6.4313 0.00000 286 6.6181 0.00000 287 6.6477 0.00000 288 6.7753 0.00000 289 6.9219 0.00000 290 7.0266 0.00000 291 7.1184 0.00000 292 7.2084 0.00000 293 7.2783 0.00000 294 7.3004 0.00000 295 7.3163 0.00000 296 7.3687 0.00000 297 7.3919 0.00000 298 7.5072 0.00000 299 7.5617 0.00000 300 7.5643 0.00000 301 7.6351 0.00000 302 7.6430 0.00000 303 7.7184 0.00000 304 7.7630 0.00000 305 7.7888 0.00000 306 7.7907 0.00000 307 7.8821 0.00000 308 7.9110 0.00000 309 7.9164 0.00000 310 7.9524 0.00000 311 7.9565 0.00000 312 8.0004 0.00000 313 8.0473 0.00000 314 8.0528 0.00000 315 8.0795 0.00000 316 8.1024 0.00000 317 8.1475 0.00000 318 8.1973 0.00000 319 8.2212 0.00000 320 8.2476 0.00000 321 8.3101 0.00000 322 8.3316 0.00000 323 8.3585 0.00000 324 8.4003 0.00000 325 8.4363 0.00000 326 8.4573 0.00000 327 8.4904 0.00000 328 8.4941 0.00000 329 8.5348 0.00000 330 8.5390 0.00000 331 8.5677 0.00000 332 8.6446 0.00000 333 8.6485 0.00000 334 8.7033 0.00000 335 8.7239 0.00000 336 8.7938 0.00000 337 8.7959 0.00000 338 8.8455 0.00000 339 8.8622 0.00000 340 8.9360 0.00000 341 8.9464 0.00000 342 8.9802 0.00000 343 8.9903 0.00000 344 9.0231 0.00000 345 9.0232 0.00000 346 9.0354 0.00000 347 9.1401 0.00000 348 9.1745 0.00000 349 9.1956 0.00000 350 9.2100 0.00000 351 9.2278 0.00000 352 9.2467 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9726 2.00000 2 -27.9726 2.00000 3 -27.6474 2.00000 4 -27.6473 2.00000 5 -27.5492 2.00000 6 -27.5492 2.00000 7 -27.5428 2.00000 8 -27.5427 2.00000 9 -23.4554 2.00000 10 -23.4492 2.00000 11 -23.3908 2.00000 12 -23.3842 2.00000 13 -23.1220 2.00000 14 -23.1143 2.00000 15 -23.0597 2.00000 16 -23.0570 2.00000 17 -19.9920 2.00000 18 -19.9572 2.00000 19 -19.9306 2.00000 20 -19.8925 2.00000 21 -19.7633 2.00000 22 -19.7447 2.00000 23 -19.7303 2.00000 24 -19.7280 2.00000 25 -19.6772 2.00000 26 -19.6474 2.00000 27 -19.6276 2.00000 28 -19.6257 2.00000 29 -19.5512 2.00000 30 -19.5481 2.00000 31 -19.5477 2.00000 32 -19.5303 2.00000 33 -19.5293 2.00000 34 -19.5168 2.00000 35 -19.4836 2.00000 36 -19.4834 2.00000 37 -19.2924 2.00000 38 -19.2705 2.00000 39 -19.2280 2.00000 40 -19.2220 2.00000 41 -19.2083 2.00000 42 -19.2062 2.00000 43 -19.1913 2.00000 44 -19.1765 2.00000 45 -19.1755 2.00000 46 -19.1660 2.00000 47 -19.1075 2.00000 48 -19.0912 2.00000 49 -19.0676 2.00000 50 -19.0518 2.00000 51 -18.9693 2.00000 52 -18.9299 2.00000 53 -18.9289 2.00000 54 -18.9207 2.00000 55 -18.8885 2.00000 56 -18.8690 2.00000 57 -18.8659 2.00000 58 -18.8654 2.00000 59 -18.8233 2.00000 60 -18.8040 2.00000 61 -18.7676 2.00000 62 -18.7445 2.00000 63 -13.4282 2.00000 64 -13.4267 2.00000 65 -12.8615 2.00000 66 -12.8568 2.00000 67 -12.7904 2.00000 68 -12.7885 2.00000 69 -12.7213 2.00000 70 -12.7179 2.00000 71 -11.4862 2.00000 72 -11.4852 2.00000 73 -11.4785 2.00000 74 -11.4779 2.00000 75 -11.4472 2.00000 76 -11.4470 2.00000 77 -11.1849 2.00000 78 -11.1805 2.00000 79 -11.1601 2.00000 80 -11.1562 2.00000 81 -11.1542 2.00000 82 -11.1499 2.00000 83 -11.1302 2.00000 84 -11.1238 2.00000 85 -11.0987 2.00000 86 -11.0963 2.00000 87 -11.0693 2.00000 88 -11.0649 2.00000 89 -11.0468 2.00000 90 -11.0410 2.00000 91 -11.0400 2.00000 92 -11.0388 2.00000 93 -11.0300 2.00000 94 -11.0280 2.00000 95 -9.4820 2.00000 96 -9.3013 2.00000 97 -9.2686 2.00000 98 -9.1205 2.00000 99 -9.0481 2.00000 100 -8.8713 2.00000 101 -8.8629 2.00000 102 -8.6269 2.00000 103 -8.0454 2.00000 104 -7.9074 2.00000 105 -7.8506 2.00000 106 -7.7177 2.00000 107 -7.6852 2.00000 108 -7.6640 2.00000 109 -7.6122 2.00000 110 -7.6012 2.00000 111 -7.5825 2.00000 112 -7.4660 2.00000 113 -7.4506 2.00000 114 -7.4453 2.00000 115 -7.4259 2.00000 116 -7.4006 2.00000 117 -7.3903 2.00000 118 -7.3444 2.00000 119 -7.3001 2.00000 120 -7.2946 2.00000 121 -7.2464 2.00000 122 -7.2350 2.00000 123 -7.1920 2.00000 124 -7.0829 2.00000 125 -7.0153 2.00000 126 -6.9737 2.00000 127 -6.9661 2.00000 128 -6.8886 2.00000 129 -6.8119 2.00000 130 -6.7539 2.00000 131 -6.6407 2.00000 132 -6.6313 2.00000 133 -6.6035 2.00000 134 -6.5672 2.00000 135 -6.5391 2.00000 136 -6.5310 2.00000 137 -6.4254 2.00000 138 -6.3618 2.00000 139 -6.3559 2.00000 140 -6.2321 2.00000 141 -6.2236 2.00000 142 -6.2001 2.00000 143 -6.0979 2.00000 144 -6.0795 2.00000 145 -5.9618 2.00000 146 -5.9220 2.00000 147 -5.7345 2.00000 148 -5.7302 2.00000 149 -5.3591 2.00000 150 -5.2640 2.00000 151 -5.2175 2.00000 152 -5.1397 2.00000 153 -4.9322 2.00000 154 -4.8970 2.00000 155 -4.8079 2.00000 156 -4.7946 2.00000 157 -4.7766 2.00000 158 -4.6793 2.00000 159 -4.6486 2.00000 160 -4.5691 2.00000 161 -4.5275 2.00000 162 -4.5166 2.00000 163 -4.5047 2.00000 164 -4.3668 2.00000 165 -4.3448 2.00000 166 -4.3347 2.00000 167 -4.1596 2.00000 168 -4.1228 2.00000 169 -3.8483 2.00000 170 -3.7448 2.00000 171 -3.7395 2.00000 172 -3.6886 2.00000 173 -3.6371 2.00000 174 -3.6282 2.00000 175 -3.5283 2.00000 176 -3.5073 2.00000 177 -3.5018 2.00000 178 -3.4230 2.00000 179 -3.4095 2.00000 180 -3.4073 2.00000 181 -3.2955 2.00000 182 -3.2698 2.00000 183 -3.2318 2.00000 184 -3.2256 2.00000 185 -3.1977 2.00000 186 -3.1739 2.00000 187 -3.1627 2.00000 188 -3.1524 2.00000 189 -3.1059 2.00000 190 -3.0983 2.00000 191 -3.0758 2.00000 192 -3.0094 2.00000 193 -2.9954 2.00000 194 -2.9403 2.00000 195 -2.9129 2.00000 196 -2.8856 2.00000 197 -2.8665 2.00000 198 -2.8216 2.00000 199 -2.7880 2.00000 200 -2.7398 2.00000 201 -2.7306 2.00000 202 -2.6820 2.00000 203 -2.5824 2.00000 204 -2.5786 2.00000 205 -2.5600 2.00000 206 -2.5462 2.00000 207 -2.5341 2.00000 208 -2.4901 2.00000 209 -2.4318 2.00000 210 -2.3826 2.00000 211 -2.3295 2.00000 212 -2.2736 2.00000 213 -2.2592 2.00000 214 -2.2492 2.00000 215 -2.2029 2.00000 216 -2.2006 2.00000 217 -2.1929 2.00000 218 -2.1132 2.00000 219 -2.0666 2.00000 220 -2.0183 2.00000 221 -1.9714 2.00000 222 -1.9564 2.00000 223 -1.9171 2.00000 224 -1.7870 2.00000 225 -1.7622 2.00000 226 -1.7609 2.00000 227 -1.7583 2.00000 228 -1.6953 2.00000 229 -1.5848 2.00000 230 -1.5609 2.00000 231 -1.5372 2.00000 232 -1.5170 2.00000 233 -1.5167 2.00000 234 -1.4526 2.00000 235 -1.4035 2.00000 236 -1.3921 2.00000 237 -1.3382 2.00000 238 -1.2728 2.00000 239 -1.2675 2.00000 240 -1.2511 2.00000 241 -1.2259 2.00000 242 -1.1946 2.00000 243 -1.1737 2.00000 244 -1.1677 2.00000 245 -1.1280 2.00000 246 -1.1101 2.00000 247 -1.0697 2.00000 248 -1.0661 2.00000 249 -1.0593 2.00000 250 -1.0406 2.00000 251 -1.0097 2.00000 252 -1.0000 2.00000 253 -0.9693 2.00000 254 -0.9557 2.00000 255 -0.9508 2.00000 256 -0.9153 2.00000 257 -0.9078 2.00000 258 -0.8860 2.00000 259 -0.8836 2.00000 260 -0.8785 2.00000 261 -0.8709 2.00000 262 -0.8458 2.00000 263 -0.8354 2.00000 264 -0.8027 2.00000 265 -0.7822 2.00000 266 -0.7786 2.00000 267 -0.7692 2.00000 268 -0.7257 2.00000 269 -0.7141 2.00000 270 -0.7022 2.00000 271 -0.6843 2.00000 272 -0.6779 2.00000 273 -0.6569 2.00000 274 -0.6233 2.00000 275 -0.5895 2.00000 276 -0.5647 2.00000 277 -0.5591 2.00000 278 -0.4986 2.00000 279 -0.3664 2.00000 280 -0.3525 2.00000 281 5.1996 0.00000 282 5.4069 0.00000 283 5.4450 0.00000 284 5.9858 0.00000 285 6.5573 0.00000 286 6.6562 0.00000 287 6.8712 0.00000 288 6.9381 0.00000 289 6.9742 0.00000 290 7.0928 0.00000 291 7.1296 0.00000 292 7.1522 0.00000 293 7.2803 0.00000 294 7.3608 0.00000 295 7.3783 0.00000 296 7.3796 0.00000 297 7.3972 0.00000 298 7.4436 0.00000 299 7.4506 0.00000 300 7.5452 0.00000 301 7.5887 0.00000 302 7.7376 0.00000 303 7.7445 0.00000 304 7.7648 0.00000 305 7.8049 0.00000 306 7.8342 0.00000 307 7.8584 0.00000 308 7.9034 0.00000 309 7.9059 0.00000 310 7.9446 0.00000 311 7.9809 0.00000 312 7.9979 0.00000 313 8.0270 0.00000 314 8.0519 0.00000 315 8.0775 0.00000 316 8.0814 0.00000 317 8.1301 0.00000 318 8.1428 0.00000 319 8.1780 0.00000 320 8.2425 0.00000 321 8.2493 0.00000 322 8.2646 0.00000 323 8.3953 0.00000 324 8.4019 0.00000 325 8.4294 0.00000 326 8.4640 0.00000 327 8.4934 0.00000 328 8.5083 0.00000 329 8.5670 0.00000 330 8.5801 0.00000 331 8.6376 0.00000 332 8.6940 0.00000 333 8.6968 0.00000 334 8.7324 0.00000 335 8.7423 0.00000 336 8.7738 0.00000 337 8.7896 0.00000 338 8.7997 0.00000 339 8.8218 0.00000 340 8.8421 0.00000 341 8.9048 0.00000 342 8.9086 0.00000 343 8.9328 0.00000 344 9.0221 0.00000 345 9.0575 0.00000 346 9.0627 0.00000 347 9.0691 0.00000 348 9.0997 0.00000 349 9.1402 0.00000 350 9.1904 0.00000 351 9.2395 0.00000 352 9.2410 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9726 2.00000 2 -27.9726 2.00000 3 -27.6474 2.00000 4 -27.6473 2.00000 5 -27.5492 2.00000 6 -27.5491 2.00000 7 -27.5429 2.00000 8 -27.5427 2.00000 9 -23.4566 2.00000 10 -23.4472 2.00000 11 -23.3888 2.00000 12 -23.3857 2.00000 13 -23.1213 2.00000 14 -23.1157 2.00000 15 -23.0609 2.00000 16 -23.0560 2.00000 17 -20.0000 2.00000 18 -19.9681 2.00000 19 -19.9233 2.00000 20 -19.8813 2.00000 21 -19.7622 2.00000 22 -19.7548 2.00000 23 -19.7233 2.00000 24 -19.7225 2.00000 25 -19.6705 2.00000 26 -19.6552 2.00000 27 -19.6243 2.00000 28 -19.6216 2.00000 29 -19.5624 2.00000 30 -19.5566 2.00000 31 -19.5442 2.00000 32 -19.5434 2.00000 33 -19.5249 2.00000 34 -19.4926 2.00000 35 -19.4876 2.00000 36 -19.4813 2.00000 37 -19.2947 2.00000 38 -19.2647 2.00000 39 -19.2181 2.00000 40 -19.2180 2.00000 41 -19.2146 2.00000 42 -19.2027 2.00000 43 -19.1881 2.00000 44 -19.1874 2.00000 45 -19.1735 2.00000 46 -19.1582 2.00000 47 -19.1008 2.00000 48 -19.0974 2.00000 49 -19.0876 2.00000 50 -19.0435 2.00000 51 -18.9679 2.00000 52 -18.9323 2.00000 53 -18.9301 2.00000 54 -18.9226 2.00000 55 -18.8875 2.00000 56 -18.8706 2.00000 57 -18.8682 2.00000 58 -18.8681 2.00000 59 -18.8224 2.00000 60 -18.8031 2.00000 61 -18.7673 2.00000 62 -18.7444 2.00000 63 -13.4305 2.00000 64 -13.4300 2.00000 65 -12.8638 2.00000 66 -12.8587 2.00000 67 -12.7812 2.00000 68 -12.7802 2.00000 69 -12.7215 2.00000 70 -12.7172 2.00000 71 -11.4866 2.00000 72 -11.4860 2.00000 73 -11.4795 2.00000 74 -11.4775 2.00000 75 -11.4509 2.00000 76 -11.4503 2.00000 77 -11.1851 2.00000 78 -11.1803 2.00000 79 -11.1610 2.00000 80 -11.1556 2.00000 81 -11.1532 2.00000 82 -11.1504 2.00000 83 -11.1312 2.00000 84 -11.1252 2.00000 85 -11.0990 2.00000 86 -11.0951 2.00000 87 -11.0692 2.00000 88 -11.0648 2.00000 89 -11.0454 2.00000 90 -11.0418 2.00000 91 -11.0408 2.00000 92 -11.0394 2.00000 93 -11.0302 2.00000 94 -11.0274 2.00000 95 -9.4405 2.00000 96 -9.2513 2.00000 97 -9.2341 2.00000 98 -9.1086 2.00000 99 -9.0514 2.00000 100 -8.9046 2.00000 101 -8.8997 2.00000 102 -8.7401 2.00000 103 -8.0164 2.00000 104 -7.9446 2.00000 105 -7.9021 2.00000 106 -7.7008 2.00000 107 -7.6962 2.00000 108 -7.6700 2.00000 109 -7.6144 2.00000 110 -7.5776 2.00000 111 -7.5719 2.00000 112 -7.4919 2.00000 113 -7.4725 2.00000 114 -7.4470 2.00000 115 -7.4308 2.00000 116 -7.4185 2.00000 117 -7.3820 2.00000 118 -7.3276 2.00000 119 -7.3042 2.00000 120 -7.2994 2.00000 121 -7.2705 2.00000 122 -7.1811 2.00000 123 -7.1547 2.00000 124 -7.0845 2.00000 125 -7.0450 2.00000 126 -6.9387 2.00000 127 -6.9088 2.00000 128 -6.8933 2.00000 129 -6.7498 2.00000 130 -6.7158 2.00000 131 -6.6927 2.00000 132 -6.6479 2.00000 133 -6.5872 2.00000 134 -6.5811 2.00000 135 -6.5534 2.00000 136 -6.5126 2.00000 137 -6.3960 2.00000 138 -6.3446 2.00000 139 -6.2913 2.00000 140 -6.2777 2.00000 141 -6.2693 2.00000 142 -6.1616 2.00000 143 -6.1377 2.00000 144 -6.1318 2.00000 145 -5.9522 2.00000 146 -5.9330 2.00000 147 -5.7480 2.00000 148 -5.7070 2.00000 149 -5.3513 2.00000 150 -5.2755 2.00000 151 -5.1504 2.00000 152 -5.1272 2.00000 153 -4.9718 2.00000 154 -4.8782 2.00000 155 -4.8197 2.00000 156 -4.8189 2.00000 157 -4.7990 2.00000 158 -4.6607 2.00000 159 -4.6305 2.00000 160 -4.5945 2.00000 161 -4.5654 2.00000 162 -4.5416 2.00000 163 -4.4611 2.00000 164 -4.3624 2.00000 165 -4.3175 2.00000 166 -4.2828 2.00000 167 -4.2346 2.00000 168 -4.2085 2.00000 169 -3.8149 2.00000 170 -3.8048 2.00000 171 -3.7674 2.00000 172 -3.6505 2.00000 173 -3.6063 2.00000 174 -3.5687 2.00000 175 -3.4956 2.00000 176 -3.4676 2.00000 177 -3.4099 2.00000 178 -3.3613 2.00000 179 -3.3577 2.00000 180 -3.3165 2.00000 181 -3.3087 2.00000 182 -3.2581 2.00000 183 -3.2126 2.00000 184 -3.2091 2.00000 185 -3.1882 2.00000 186 -3.1870 2.00000 187 -3.1503 2.00000 188 -3.1451 2.00000 189 -3.1240 2.00000 190 -3.1092 2.00000 191 -3.0771 2.00000 192 -3.0549 2.00000 193 -3.0373 2.00000 194 -2.9735 2.00000 195 -2.9481 2.00000 196 -2.9150 2.00000 197 -2.8986 2.00000 198 -2.8702 2.00000 199 -2.8096 2.00000 200 -2.7800 2.00000 201 -2.7407 2.00000 202 -2.6670 2.00000 203 -2.6333 2.00000 204 -2.6155 2.00000 205 -2.6141 2.00000 206 -2.6040 2.00000 207 -2.5395 2.00000 208 -2.5255 2.00000 209 -2.4039 2.00000 210 -2.3921 2.00000 211 -2.3227 2.00000 212 -2.2983 2.00000 213 -2.2419 2.00000 214 -2.2361 2.00000 215 -2.2000 2.00000 216 -2.1909 2.00000 217 -2.1450 2.00000 218 -2.0227 2.00000 219 -2.0076 2.00000 220 -2.0058 2.00000 221 -1.9677 2.00000 222 -1.9469 2.00000 223 -1.8774 2.00000 224 -1.7890 2.00000 225 -1.7531 2.00000 226 -1.7472 2.00000 227 -1.7384 2.00000 228 -1.7309 2.00000 229 -1.5578 2.00000 230 -1.5525 2.00000 231 -1.5348 2.00000 232 -1.5293 2.00000 233 -1.5132 2.00000 234 -1.4769 2.00000 235 -1.4284 2.00000 236 -1.4050 2.00000 237 -1.3262 2.00000 238 -1.3042 2.00000 239 -1.2702 2.00000 240 -1.2255 2.00000 241 -1.1988 2.00000 242 -1.1851 2.00000 243 -1.1730 2.00000 244 -1.1706 2.00000 245 -1.1435 2.00000 246 -1.1038 2.00000 247 -1.0802 2.00000 248 -1.0598 2.00000 249 -1.0377 2.00000 250 -1.0369 2.00000 251 -1.0012 2.00000 252 -0.9938 2.00000 253 -0.9664 2.00000 254 -0.9542 2.00000 255 -0.9405 2.00000 256 -0.9218 2.00000 257 -0.9120 2.00000 258 -0.9051 2.00000 259 -0.8951 2.00000 260 -0.8896 2.00000 261 -0.8652 2.00000 262 -0.8603 2.00000 263 -0.8479 2.00000 264 -0.8254 2.00000 265 -0.8021 2.00000 266 -0.8005 2.00000 267 -0.7547 2.00000 268 -0.7533 2.00000 269 -0.7360 2.00000 270 -0.7190 2.00000 271 -0.7116 2.00000 272 -0.6565 2.00000 273 -0.6553 2.00000 274 -0.6449 2.00000 275 -0.5766 2.00000 276 -0.5738 2.00000 277 -0.5523 2.00000 278 -0.5434 2.00000 279 -0.3653 2.00000 280 -0.3401 2.00000 281 5.2373 0.00000 282 5.4633 0.00000 283 6.2258 0.00000 284 6.2325 0.00000 285 6.3568 0.00000 286 6.4480 0.00000 287 6.5868 0.00000 288 6.7908 0.00000 289 6.8004 0.00000 290 6.8789 0.00000 291 7.0332 0.00000 292 7.0651 0.00000 293 7.1218 0.00000 294 7.1534 0.00000 295 7.2723 0.00000 296 7.3323 0.00000 297 7.3350 0.00000 298 7.3462 0.00000 299 7.3707 0.00000 300 7.6130 0.00000 301 7.6141 0.00000 302 7.6294 0.00000 303 7.7248 0.00000 304 7.7725 0.00000 305 7.7816 0.00000 306 7.8233 0.00000 307 7.8683 0.00000 308 7.9357 0.00000 309 7.9550 0.00000 310 8.0382 0.00000 311 8.0416 0.00000 312 8.0599 0.00000 313 8.0706 0.00000 314 8.0858 0.00000 315 8.1241 0.00000 316 8.1975 0.00000 317 8.2210 0.00000 318 8.2437 0.00000 319 8.2509 0.00000 320 8.2835 0.00000 321 8.3392 0.00000 322 8.3986 0.00000 323 8.4065 0.00000 324 8.4138 0.00000 325 8.4859 0.00000 326 8.5079 0.00000 327 8.5301 0.00000 328 8.5636 0.00000 329 8.5658 0.00000 330 8.5704 0.00000 331 8.5967 0.00000 332 8.7470 0.00000 333 8.7523 0.00000 334 8.7627 0.00000 335 8.7899 0.00000 336 8.7940 0.00000 337 8.8227 0.00000 338 8.8735 0.00000 339 8.8898 0.00000 340 8.9082 0.00000 341 8.9122 0.00000 342 8.9370 0.00000 343 8.9792 0.00000 344 8.9844 0.00000 345 9.0731 0.00000 346 9.0853 0.00000 347 9.0996 0.00000 348 9.1161 0.00000 349 9.1187 0.00000 350 9.1236 0.00000 351 9.2239 0.00000 352 9.2838 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9726 2.00000 2 -27.9726 2.00000 3 -27.6474 2.00000 4 -27.6474 2.00000 5 -27.5492 2.00000 6 -27.5492 2.00000 7 -27.5428 2.00000 8 -27.5428 2.00000 9 -23.4559 2.00000 10 -23.4481 2.00000 11 -23.3898 2.00000 12 -23.3849 2.00000 13 -23.1218 2.00000 14 -23.1152 2.00000 15 -23.0604 2.00000 16 -23.0566 2.00000 17 -19.9998 2.00000 18 -19.9685 2.00000 19 -19.9233 2.00000 20 -19.8819 2.00000 21 -19.7592 2.00000 22 -19.7536 2.00000 23 -19.7262 2.00000 24 -19.7243 2.00000 25 -19.6690 2.00000 26 -19.6557 2.00000 27 -19.6252 2.00000 28 -19.6234 2.00000 29 -19.5598 2.00000 30 -19.5580 2.00000 31 -19.5444 2.00000 32 -19.5442 2.00000 33 -19.5231 2.00000 34 -19.4973 2.00000 35 -19.4847 2.00000 36 -19.4806 2.00000 37 -19.2912 2.00000 38 -19.2678 2.00000 39 -19.2224 2.00000 40 -19.2179 2.00000 41 -19.2120 2.00000 42 -19.2044 2.00000 43 -19.1908 2.00000 44 -19.1847 2.00000 45 -19.1731 2.00000 46 -19.1587 2.00000 47 -19.1028 2.00000 48 -19.0962 2.00000 49 -19.0783 2.00000 50 -19.0495 2.00000 51 -18.9692 2.00000 52 -18.9325 2.00000 53 -18.9292 2.00000 54 -18.9229 2.00000 55 -18.8882 2.00000 56 -18.8701 2.00000 57 -18.8690 2.00000 58 -18.8669 2.00000 59 -18.8226 2.00000 60 -18.8032 2.00000 61 -18.7673 2.00000 62 -18.7446 2.00000 63 -13.4304 2.00000 64 -13.4301 2.00000 65 -12.8615 2.00000 66 -12.8611 2.00000 67 -12.7810 2.00000 68 -12.7804 2.00000 69 -12.7193 2.00000 70 -12.7192 2.00000 71 -11.4867 2.00000 72 -11.4863 2.00000 73 -11.4789 2.00000 74 -11.4781 2.00000 75 -11.4507 2.00000 76 -11.4504 2.00000 77 -11.1830 2.00000 78 -11.1830 2.00000 79 -11.1605 2.00000 80 -11.1601 2.00000 81 -11.1491 2.00000 82 -11.1489 2.00000 83 -11.1294 2.00000 84 -11.1291 2.00000 85 -11.0967 2.00000 86 -11.0967 2.00000 87 -11.0670 2.00000 88 -11.0669 2.00000 89 -11.0438 2.00000 90 -11.0435 2.00000 91 -11.0404 2.00000 92 -11.0402 2.00000 93 -11.0288 2.00000 94 -11.0286 2.00000 95 -9.4410 2.00000 96 -9.2503 2.00000 97 -9.2318 2.00000 98 -9.1014 2.00000 99 -9.0542 2.00000 100 -8.9153 2.00000 101 -8.9005 2.00000 102 -8.7356 2.00000 103 -8.0151 2.00000 104 -7.9474 2.00000 105 -7.9000 2.00000 106 -7.7052 2.00000 107 -7.7035 2.00000 108 -7.6510 2.00000 109 -7.6177 2.00000 110 -7.5713 2.00000 111 -7.5595 2.00000 112 -7.5513 2.00000 113 -7.4864 2.00000 114 -7.4370 2.00000 115 -7.4147 2.00000 116 -7.3818 2.00000 117 -7.3666 2.00000 118 -7.3520 2.00000 119 -7.2957 2.00000 120 -7.2846 2.00000 121 -7.2720 2.00000 122 -7.1862 2.00000 123 -7.1682 2.00000 124 -7.0861 2.00000 125 -7.0590 2.00000 126 -6.9303 2.00000 127 -6.8960 2.00000 128 -6.8912 2.00000 129 -6.7584 2.00000 130 -6.7323 2.00000 131 -6.6947 2.00000 132 -6.6741 2.00000 133 -6.5769 2.00000 134 -6.5519 2.00000 135 -6.5472 2.00000 136 -6.5421 2.00000 137 -6.3788 2.00000 138 -6.3071 2.00000 139 -6.3038 2.00000 140 -6.2973 2.00000 141 -6.2654 2.00000 142 -6.1539 2.00000 143 -6.1482 2.00000 144 -6.1377 2.00000 145 -5.9468 2.00000 146 -5.9365 2.00000 147 -5.7360 2.00000 148 -5.7200 2.00000 149 -5.3259 2.00000 150 -5.2857 2.00000 151 -5.1555 2.00000 152 -5.1481 2.00000 153 -4.9264 2.00000 154 -4.9230 2.00000 155 -4.8339 2.00000 156 -4.7998 2.00000 157 -4.7503 2.00000 158 -4.7234 2.00000 159 -4.5975 2.00000 160 -4.5798 2.00000 161 -4.5773 2.00000 162 -4.5512 2.00000 163 -4.4247 2.00000 164 -4.4151 2.00000 165 -4.3170 2.00000 166 -4.2895 2.00000 167 -4.2387 2.00000 168 -4.2035 2.00000 169 -3.8208 2.00000 170 -3.8079 2.00000 171 -3.7589 2.00000 172 -3.6351 2.00000 173 -3.5951 2.00000 174 -3.5913 2.00000 175 -3.5073 2.00000 176 -3.4528 2.00000 177 -3.3911 2.00000 178 -3.3525 2.00000 179 -3.3523 2.00000 180 -3.3444 2.00000 181 -3.3231 2.00000 182 -3.2445 2.00000 183 -3.2278 2.00000 184 -3.2146 2.00000 185 -3.1949 2.00000 186 -3.1771 2.00000 187 -3.1648 2.00000 188 -3.1275 2.00000 189 -3.1154 2.00000 190 -3.0989 2.00000 191 -3.0742 2.00000 192 -3.0537 2.00000 193 -3.0424 2.00000 194 -2.9483 2.00000 195 -2.9444 2.00000 196 -2.9225 2.00000 197 -2.8825 2.00000 198 -2.8597 2.00000 199 -2.7897 2.00000 200 -2.7839 2.00000 201 -2.7432 2.00000 202 -2.7336 2.00000 203 -2.6356 2.00000 204 -2.6324 2.00000 205 -2.6074 2.00000 206 -2.5826 2.00000 207 -2.5425 2.00000 208 -2.5344 2.00000 209 -2.3980 2.00000 210 -2.3658 2.00000 211 -2.3168 2.00000 212 -2.2955 2.00000 213 -2.2542 2.00000 214 -2.2457 2.00000 215 -2.1881 2.00000 216 -2.1765 2.00000 217 -2.1661 2.00000 218 -2.0391 2.00000 219 -2.0374 2.00000 220 -1.9691 2.00000 221 -1.9655 2.00000 222 -1.9488 2.00000 223 -1.8848 2.00000 224 -1.7852 2.00000 225 -1.7636 2.00000 226 -1.7546 2.00000 227 -1.7447 2.00000 228 -1.7337 2.00000 229 -1.5620 2.00000 230 -1.5446 2.00000 231 -1.5373 2.00000 232 -1.5285 2.00000 233 -1.4874 2.00000 234 -1.4735 2.00000 235 -1.4333 2.00000 236 -1.3966 2.00000 237 -1.3301 2.00000 238 -1.3161 2.00000 239 -1.2683 2.00000 240 -1.2214 2.00000 241 -1.1999 2.00000 242 -1.1866 2.00000 243 -1.1745 2.00000 244 -1.1715 2.00000 245 -1.1244 2.00000 246 -1.1223 2.00000 247 -1.0883 2.00000 248 -1.0460 2.00000 249 -1.0441 2.00000 250 -1.0217 2.00000 251 -1.0021 2.00000 252 -0.9976 2.00000 253 -0.9845 2.00000 254 -0.9795 2.00000 255 -0.9524 2.00000 256 -0.9293 2.00000 257 -0.9017 2.00000 258 -0.8899 2.00000 259 -0.8898 2.00000 260 -0.8760 2.00000 261 -0.8607 2.00000 262 -0.8366 2.00000 263 -0.8198 2.00000 264 -0.8161 2.00000 265 -0.8019 2.00000 266 -0.7913 2.00000 267 -0.7889 2.00000 268 -0.7707 2.00000 269 -0.7262 2.00000 270 -0.7200 2.00000 271 -0.7033 2.00000 272 -0.6828 2.00000 273 -0.6513 2.00000 274 -0.6476 2.00000 275 -0.6071 2.00000 276 -0.5780 2.00000 277 -0.5641 2.00000 278 -0.4909 2.00000 279 -0.3656 2.00000 280 -0.3574 2.00000 281 5.4084 0.00000 282 5.6949 0.00000 283 5.8031 0.00000 284 5.8811 0.00000 285 6.4110 0.00000 286 6.4824 0.00000 287 6.6250 0.00000 288 6.7577 0.00000 289 6.7652 0.00000 290 6.9087 0.00000 291 7.0960 0.00000 292 7.0963 0.00000 293 7.1842 0.00000 294 7.2761 0.00000 295 7.3128 0.00000 296 7.3672 0.00000 297 7.3693 0.00000 298 7.4616 0.00000 299 7.5196 0.00000 300 7.5222 0.00000 301 7.5908 0.00000 302 7.6417 0.00000 303 7.6560 0.00000 304 7.7884 0.00000 305 7.8277 0.00000 306 7.8297 0.00000 307 7.8917 0.00000 308 7.9201 0.00000 309 7.9201 0.00000 310 7.9608 0.00000 311 8.0327 0.00000 312 8.0373 0.00000 313 8.0652 0.00000 314 8.1080 0.00000 315 8.1275 0.00000 316 8.1685 0.00000 317 8.2046 0.00000 318 8.2147 0.00000 319 8.2521 0.00000 320 8.2605 0.00000 321 8.3656 0.00000 322 8.3762 0.00000 323 8.4063 0.00000 324 8.4214 0.00000 325 8.4723 0.00000 326 8.4784 0.00000 327 8.5047 0.00000 328 8.5264 0.00000 329 8.5471 0.00000 330 8.5772 0.00000 331 8.6373 0.00000 332 8.6429 0.00000 333 8.6708 0.00000 334 8.7039 0.00000 335 8.7559 0.00000 336 8.7991 0.00000 337 8.8082 0.00000 338 8.8124 0.00000 339 8.8546 0.00000 340 8.9216 0.00000 341 8.9400 0.00000 342 8.9837 0.00000 343 9.0422 0.00000 344 9.0489 0.00000 345 9.0986 0.00000 346 9.1022 0.00000 347 9.1495 0.00000 348 9.1539 0.00000 349 9.1691 0.00000 350 9.1886 0.00000 351 9.1886 0.00000 352 9.2782 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9726 2.00000 2 -27.9726 2.00000 3 -27.6474 2.00000 4 -27.6473 2.00000 5 -27.5492 2.00000 6 -27.5491 2.00000 7 -27.5429 2.00000 8 -27.5427 2.00000 9 -23.4550 2.00000 10 -23.4488 2.00000 11 -23.3907 2.00000 12 -23.3841 2.00000 13 -23.1224 2.00000 14 -23.1146 2.00000 15 -23.0599 2.00000 16 -23.0572 2.00000 17 -20.0004 2.00000 18 -19.9678 2.00000 19 -19.9237 2.00000 20 -19.8812 2.00000 21 -19.7561 2.00000 22 -19.7545 2.00000 23 -19.7298 2.00000 24 -19.7253 2.00000 25 -19.6657 2.00000 26 -19.6561 2.00000 27 -19.6254 2.00000 28 -19.6249 2.00000 29 -19.5607 2.00000 30 -19.5574 2.00000 31 -19.5481 2.00000 32 -19.5397 2.00000 33 -19.5222 2.00000 34 -19.5011 2.00000 35 -19.4847 2.00000 36 -19.4781 2.00000 37 -19.2871 2.00000 38 -19.2700 2.00000 39 -19.2280 2.00000 40 -19.2197 2.00000 41 -19.2082 2.00000 42 -19.2055 2.00000 43 -19.1927 2.00000 44 -19.1812 2.00000 45 -19.1734 2.00000 46 -19.1597 2.00000 47 -19.1070 2.00000 48 -19.0863 2.00000 49 -19.0757 2.00000 50 -19.0548 2.00000 51 -18.9689 2.00000 52 -18.9325 2.00000 53 -18.9302 2.00000 54 -18.9234 2.00000 55 -18.8889 2.00000 56 -18.8696 2.00000 57 -18.8690 2.00000 58 -18.8660 2.00000 59 -18.8225 2.00000 60 -18.8033 2.00000 61 -18.7674 2.00000 62 -18.7446 2.00000 63 -13.4308 2.00000 64 -13.4297 2.00000 65 -12.8635 2.00000 66 -12.8591 2.00000 67 -12.7819 2.00000 68 -12.7793 2.00000 69 -12.7215 2.00000 70 -12.7170 2.00000 71 -11.4866 2.00000 72 -11.4864 2.00000 73 -11.4803 2.00000 74 -11.4767 2.00000 75 -11.4507 2.00000 76 -11.4505 2.00000 77 -11.1850 2.00000 78 -11.1804 2.00000 79 -11.1606 2.00000 80 -11.1565 2.00000 81 -11.1538 2.00000 82 -11.1498 2.00000 83 -11.1321 2.00000 84 -11.1245 2.00000 85 -11.0986 2.00000 86 -11.0961 2.00000 87 -11.0696 2.00000 88 -11.0643 2.00000 89 -11.0456 2.00000 90 -11.0415 2.00000 91 -11.0414 2.00000 92 -11.0391 2.00000 93 -11.0302 2.00000 94 -11.0273 2.00000 95 -9.4414 2.00000 96 -9.2481 2.00000 97 -9.2291 2.00000 98 -9.0926 2.00000 99 -9.0613 2.00000 100 -8.9167 2.00000 101 -8.9096 2.00000 102 -8.7305 2.00000 103 -8.0173 2.00000 104 -7.9449 2.00000 105 -7.8987 2.00000 106 -7.7209 2.00000 107 -7.6891 2.00000 108 -7.6603 2.00000 109 -7.6149 2.00000 110 -7.5982 2.00000 111 -7.5635 2.00000 112 -7.4889 2.00000 113 -7.4876 2.00000 114 -7.4398 2.00000 115 -7.4275 2.00000 116 -7.4023 2.00000 117 -7.3765 2.00000 118 -7.3073 2.00000 119 -7.2870 2.00000 120 -7.2865 2.00000 121 -7.2841 2.00000 122 -7.1966 2.00000 123 -7.1755 2.00000 124 -7.1039 2.00000 125 -7.0423 2.00000 126 -6.9198 2.00000 127 -6.8900 2.00000 128 -6.8789 2.00000 129 -6.7806 2.00000 130 -6.7577 2.00000 131 -6.6833 2.00000 132 -6.6362 2.00000 133 -6.6166 2.00000 134 -6.6164 2.00000 135 -6.5222 2.00000 136 -6.5026 2.00000 137 -6.3598 2.00000 138 -6.3076 2.00000 139 -6.3066 2.00000 140 -6.2962 2.00000 141 -6.2642 2.00000 142 -6.1801 2.00000 143 -6.1367 2.00000 144 -6.1298 2.00000 145 -5.9622 2.00000 146 -5.9171 2.00000 147 -5.7353 2.00000 148 -5.7274 2.00000 149 -5.3371 2.00000 150 -5.2289 2.00000 151 -5.1954 2.00000 152 -5.1443 2.00000 153 -4.9471 2.00000 154 -4.9164 2.00000 155 -4.8354 2.00000 156 -4.8010 2.00000 157 -4.7848 2.00000 158 -4.6573 2.00000 159 -4.6141 2.00000 160 -4.5743 2.00000 161 -4.5667 2.00000 162 -4.5578 2.00000 163 -4.4646 2.00000 164 -4.4030 2.00000 165 -4.3114 2.00000 166 -4.2978 2.00000 167 -4.2325 2.00000 168 -4.2104 2.00000 169 -3.8135 2.00000 170 -3.8068 2.00000 171 -3.7727 2.00000 172 -3.6313 2.00000 173 -3.6169 2.00000 174 -3.5661 2.00000 175 -3.4830 2.00000 176 -3.4422 2.00000 177 -3.3838 2.00000 178 -3.3784 2.00000 179 -3.3475 2.00000 180 -3.3409 2.00000 181 -3.3174 2.00000 182 -3.2732 2.00000 183 -3.2312 2.00000 184 -3.2109 2.00000 185 -3.1735 2.00000 186 -3.1672 2.00000 187 -3.1618 2.00000 188 -3.1261 2.00000 189 -3.1103 2.00000 190 -3.0963 2.00000 191 -3.0828 2.00000 192 -3.0474 2.00000 193 -3.0413 2.00000 194 -2.9780 2.00000 195 -2.9547 2.00000 196 -2.9446 2.00000 197 -2.8798 2.00000 198 -2.8309 2.00000 199 -2.8033 2.00000 200 -2.7708 2.00000 201 -2.7348 2.00000 202 -2.7198 2.00000 203 -2.6373 2.00000 204 -2.6333 2.00000 205 -2.6156 2.00000 206 -2.5696 2.00000 207 -2.5384 2.00000 208 -2.5263 2.00000 209 -2.4349 2.00000 210 -2.3528 2.00000 211 -2.3074 2.00000 212 -2.2935 2.00000 213 -2.2658 2.00000 214 -2.2420 2.00000 215 -2.1940 2.00000 216 -2.1668 2.00000 217 -2.1650 2.00000 218 -2.0510 2.00000 219 -2.0005 2.00000 220 -1.9978 2.00000 221 -1.9656 2.00000 222 -1.9629 2.00000 223 -1.8882 2.00000 224 -1.7824 2.00000 225 -1.7801 2.00000 226 -1.7576 2.00000 227 -1.7479 2.00000 228 -1.7332 2.00000 229 -1.5581 2.00000 230 -1.5437 2.00000 231 -1.5346 2.00000 232 -1.5267 2.00000 233 -1.4746 2.00000 234 -1.4717 2.00000 235 -1.4246 2.00000 236 -1.3936 2.00000 237 -1.3328 2.00000 238 -1.3048 2.00000 239 -1.2583 2.00000 240 -1.2562 2.00000 241 -1.2147 2.00000 242 -1.2065 2.00000 243 -1.1744 2.00000 244 -1.1724 2.00000 245 -1.1443 2.00000 246 -1.1266 2.00000 247 -1.0676 2.00000 248 -1.0588 2.00000 249 -1.0386 2.00000 250 -1.0125 2.00000 251 -1.0001 2.00000 252 -0.9996 2.00000 253 -0.9546 2.00000 254 -0.9458 2.00000 255 -0.9241 2.00000 256 -0.9173 2.00000 257 -0.9170 2.00000 258 -0.9147 2.00000 259 -0.8919 2.00000 260 -0.8636 2.00000 261 -0.8618 2.00000 262 -0.8543 2.00000 263 -0.8530 2.00000 264 -0.8247 2.00000 265 -0.8131 2.00000 266 -0.7867 2.00000 267 -0.7584 2.00000 268 -0.7505 2.00000 269 -0.7265 2.00000 270 -0.7240 2.00000 271 -0.7041 2.00000 272 -0.6739 2.00000 273 -0.6541 2.00000 274 -0.6495 2.00000 275 -0.6263 2.00000 276 -0.5974 2.00000 277 -0.5560 2.00000 278 -0.4936 2.00000 279 -0.3571 2.00000 280 -0.3547 2.00000 281 5.4957 0.00000 282 5.7197 0.00000 283 5.9556 0.00000 284 5.9976 0.00000 285 6.0554 0.00000 286 6.2235 0.00000 287 6.3709 0.00000 288 6.7119 0.00000 289 7.0024 0.00000 290 7.0139 0.00000 291 7.1728 0.00000 292 7.2185 0.00000 293 7.2451 0.00000 294 7.3067 0.00000 295 7.3371 0.00000 296 7.3796 0.00000 297 7.4035 0.00000 298 7.4066 0.00000 299 7.4590 0.00000 300 7.5782 0.00000 301 7.6157 0.00000 302 7.6563 0.00000 303 7.7704 0.00000 304 7.7824 0.00000 305 7.7857 0.00000 306 7.8499 0.00000 307 7.8857 0.00000 308 7.8896 0.00000 309 7.9117 0.00000 310 7.9874 0.00000 311 8.0017 0.00000 312 8.0592 0.00000 313 8.0767 0.00000 314 8.1264 0.00000 315 8.1324 0.00000 316 8.1493 0.00000 317 8.1597 0.00000 318 8.2288 0.00000 319 8.2378 0.00000 320 8.2739 0.00000 321 8.2959 0.00000 322 8.3383 0.00000 323 8.3853 0.00000 324 8.3864 0.00000 325 8.4163 0.00000 326 8.4309 0.00000 327 8.4658 0.00000 328 8.5446 0.00000 329 8.5678 0.00000 330 8.6041 0.00000 331 8.6153 0.00000 332 8.6618 0.00000 333 8.7109 0.00000 334 8.7663 0.00000 335 8.7750 0.00000 336 8.7939 0.00000 337 8.7974 0.00000 338 8.8568 0.00000 339 8.8764 0.00000 340 8.9006 0.00000 341 8.9124 0.00000 342 8.9126 0.00000 343 8.9261 0.00000 344 9.0488 0.00000 345 9.0583 0.00000 346 9.1038 0.00000 347 9.1695 0.00000 348 9.2116 0.00000 349 9.2315 0.00000 350 9.2406 0.00000 351 9.2632 0.00000 352 9.2639 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.155 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.155 -2.163 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.722 0.000 -0.000 -16.476 0.000 -0.000 -0.001 -0.001 0.000 -16.725 0.001 0.000 -16.479 0.001 -0.001 -0.001 -0.000 0.001 -16.724 -0.000 0.001 -16.478 0.000 0.000 -16.476 0.000 -0.000 -16.227 0.000 -0.000 -0.001 -0.001 0.000 -16.479 0.001 0.000 -16.230 0.001 -0.001 -0.001 -0.000 0.001 -16.478 -0.000 0.001 -16.229 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.225 0.000 0.086 0.013 0.000 -0.075 0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.412 0.000 0.000 -1.382 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.018 0.086 0.000 3.235 0.003 0.000 -1.243 0.007 0.000 0.000 0.033 -0.013 -0.005 -0.025 0.013 0.000 0.003 3.335 0.000 0.007 -1.325 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.382 0.000 0.000 1.365 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.075 0.000 -1.243 0.007 0.000 1.260 -0.017 0.000 0.000 -0.027 0.014 0.004 0.025 0.001 0.000 0.007 -1.325 0.000 -0.017 1.326 0.000 0.000 0.014 0.008 0.013 0.000 0.000 0.036 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998336 Edisp (eV): -12.72635 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.15626 1161.15626 1161.15626 Ewald -5430.87393 -8342.03191 -7293.54206 0.00000 0.00000 405.76577 Hartree 5821.42890 3864.75846 4332.81802 -0.00000 -0.00000 271.21585 E(xc) -2509.63159 -2514.19619 -2510.85001 0.00015 0.00002 1.26491 Local -8679.63413 -4023.06154 -5334.94422 0.00178 0.00001 -653.54808 n-local -688.08959 -696.69356 -688.23595 -0.01454 -0.00025 -1.95687 augment 157.05722 170.41983 156.16528 -0.00168 0.00010 -0.65498 Kinetic 10181.40551 10394.53202 10191.11651 0.06266 0.00115 -22.38944 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83884 -14.93681 -13.58923 -0.00000 0.00000 0.35402 ------------------------------------------------------------------------------------- Total -1.02019 -0.05343 0.09461 0.00000 0.00000 0.05118 in kB -1.09915 -0.05757 0.10193 0.00000 0.00000 0.05514 external pressure = -0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.08 direct lattice vectors reciprocal lattice vectors 19.743316492 0.000000000 -0.109406002 0.050675820 -0.062546860 0.004650156 9.871658246 7.994006437 -0.054703001 0.000000000 0.125093720 0.000000000 -0.865042601 0.000000000 9.426940606 0.000588127 0.000000000 0.106132922 length of vectors 19.743619622 12.702628384 9.466546777 0.080633568 0.125093720 0.106134552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.101E-04 0.487E+02 0.126E+03 0.112E-10 -.493E+02 0.570E+00 0.000E+00 0.501E+00 -.142E-02 -.319E-06 -.116E-02 0.127E+03 -.101E-04 -.487E+02 -.126E+03 -.124E-10 0.493E+02 -.570E+00 0.000E+00 -.501E+00 0.142E-02 0.319E-06 0.116E-02 -.133E+03 0.235E-05 0.597E+02 0.133E+03 0.952E-11 -.599E+02 0.645E+00 0.000E+00 0.159E+00 0.111E-02 0.278E-06 0.189E-02 0.133E+03 -.235E-05 -.597E+02 -.133E+03 -.720E-11 0.599E+02 -.645E+00 0.000E+00 -.159E+00 -.111E-02 -.278E-06 -.189E-02 -.346E+02 -.768E+02 -.648E+02 0.341E+02 0.762E+02 0.654E+02 0.480E+00 0.581E+00 -.441E+00 0.369E-03 0.510E-03 -.113E-02 0.346E+02 -.768E+02 0.648E+02 -.341E+02 0.762E+02 -.654E+02 -.480E+00 0.581E+00 0.441E+00 -.369E-03 0.510E-03 0.113E-02 0.346E+02 0.768E+02 0.648E+02 -.341E+02 -.762E+02 -.654E+02 -.480E+00 -.581E+00 0.441E+00 -.369E-03 -.510E-03 0.113E-02 -.346E+02 0.768E+02 -.648E+02 0.341E+02 -.762E+02 0.654E+02 0.480E+00 -.581E+00 -.441E+00 0.369E-03 -.510E-03 -.113E-02 -.726E-12 0.367E-13 -.216E-11 0.253E-11 0.178E-11 -.231E-11 0.126E-27 0.000E+00 0.000E+00 -.475E-12 0.116E-12 -.601E-12 0.818E-13 0.263E-13 0.272E-13 0.234E-12 0.270E-12 -.104E-12 -.252E-28 0.000E+00 0.202E-27 -.243E-12 -.370E-12 -.621E-12 -.558E-13 -.214E-13 -.253E-13 -.127E-12 -.974E-12 0.436E-12 -.631E-29 0.000E+00 0.000E+00 0.624E-12 0.342E-12 -.878E-12 -.466E-12 -.395E-12 0.186E-11 0.121E-11 0.153E-11 0.117E-11 0.757E-28 0.000E+00 0.000E+00 0.670E-12 -.466E-12 -.210E-12 -.149E+01 0.117E+01 0.269E+01 0.145E+01 -.103E+01 -.309E+01 0.513E-01 -.122E+00 0.411E+00 -.112E-03 0.439E-04 0.493E-03 0.149E+01 0.117E+01 -.269E+01 -.145E+01 -.103E+01 0.309E+01 -.513E-01 -.122E+00 -.411E+00 0.112E-03 0.439E-04 -.493E-03 0.149E+01 -.117E+01 -.269E+01 -.145E+01 0.103E+01 0.309E+01 -.513E-01 0.122E+00 -.411E+00 0.112E-03 -.439E-04 -.493E-03 -.149E+01 -.117E+01 0.269E+01 0.145E+01 0.103E+01 -.309E+01 0.513E-01 0.122E+00 0.411E+00 -.112E-03 -.439E-04 0.493E-03 -.554E+02 -.763E+00 -.305E+01 0.543E+02 -.974E+00 0.379E+01 0.113E+01 0.179E+01 -.803E+00 -.153E-02 -.107E-02 0.125E-02 0.554E+02 -.763E+00 0.305E+01 -.543E+02 -.974E+00 -.379E+01 -.113E+01 0.179E+01 0.803E+00 0.153E-02 -.107E-02 -.125E-02 0.554E+02 0.763E+00 0.305E+01 -.543E+02 0.974E+00 -.379E+01 -.113E+01 -.179E+01 0.803E+00 0.153E-02 0.107E-02 -.125E-02 -.554E+02 0.763E+00 -.305E+01 0.543E+02 0.974E+00 0.379E+01 0.113E+01 -.179E+01 -.803E+00 -.153E-02 0.107E-02 0.125E-02 0.482E+02 0.229E+01 0.105E+02 -.507E+02 -.103E+01 -.103E+02 0.245E+01 -.125E+01 -.145E+00 0.113E-03 0.111E-02 -.151E-03 -.482E+02 0.229E+01 -.105E+02 0.507E+02 -.103E+01 0.103E+02 -.245E+01 -.125E+01 0.145E+00 -.113E-03 0.111E-02 0.151E-03 -.482E+02 -.229E+01 -.105E+02 0.507E+02 0.103E+01 0.103E+02 -.245E+01 0.125E+01 0.145E+00 -.113E-03 -.111E-02 0.151E-03 0.482E+02 -.229E+01 0.105E+02 -.507E+02 0.103E+01 -.103E+02 0.245E+01 0.125E+01 -.145E+00 0.113E-03 -.111E-02 -.151E-03 0.118E+02 -.470E-05 -.547E+02 -.122E+02 0.865E-12 0.549E+02 0.397E+00 0.000E+00 -.205E+00 -.372E-03 0.180E-06 0.514E-02 -.118E+02 0.470E-05 0.547E+02 0.122E+02 -.416E-12 -.549E+02 -.397E+00 0.000E+00 0.205E+00 0.372E-03 -.180E-06 -.514E-02 0.329E+02 0.522E-06 0.730E+02 -.334E+02 0.590E-11 -.735E+02 0.598E+00 0.542E-19 0.572E+00 -.608E-04 0.202E-06 0.406E-02 -.329E+02 -.522E-06 -.730E+02 0.334E+02 -.443E-11 0.735E+02 -.598E+00 -.542E-19 -.572E+00 0.608E-04 -.202E-06 -.406E-02 0.191E+02 -.786E+02 0.296E+02 -.194E+02 0.788E+02 -.300E+02 0.305E+00 -.117E+00 0.300E+00 0.203E-03 0.182E-02 -.568E-03 -.191E+02 -.786E+02 -.296E+02 0.194E+02 0.788E+02 0.300E+02 -.305E+00 -.117E+00 -.300E+00 -.202E-03 0.182E-02 0.568E-03 -.191E+02 0.786E+02 -.296E+02 0.194E+02 -.788E+02 0.300E+02 -.305E+00 0.117E+00 -.300E+00 -.203E-03 -.182E-02 0.568E-03 0.191E+02 0.786E+02 0.296E+02 -.194E+02 -.788E+02 -.300E+02 0.305E+00 0.117E+00 0.300E+00 0.202E-03 -.182E-02 -.568E-03 0.249E+02 -.218E+03 0.963E+02 -.348E+02 0.253E+03 -.116E+03 0.999E+01 -.357E+02 0.196E+02 -.227E-02 0.214E-02 -.191E-02 -.249E+02 -.218E+03 -.963E+02 0.348E+02 0.253E+03 0.116E+03 -.999E+01 -.357E+02 -.196E+02 0.227E-02 0.214E-02 0.191E-02 -.249E+02 0.218E+03 -.963E+02 0.348E+02 -.253E+03 0.116E+03 -.999E+01 0.357E+02 -.196E+02 0.227E-02 -.214E-02 0.191E-02 0.249E+02 0.218E+03 0.963E+02 -.348E+02 -.253E+03 -.116E+03 0.999E+01 0.357E+02 0.196E+02 -.227E-02 -.214E-02 -.191E-02 0.732E+01 0.225E+03 0.112E+03 -.159E+02 -.261E+03 -.134E+03 0.865E+01 0.362E+02 0.219E+02 -.202E-02 -.205E-02 0.102E-02 -.732E+01 0.225E+03 -.112E+03 0.159E+02 -.261E+03 0.134E+03 -.865E+01 0.362E+02 -.219E+02 0.202E-02 -.205E-02 -.102E-02 -.732E+01 -.225E+03 -.112E+03 0.159E+02 0.261E+03 0.134E+03 -.865E+01 -.362E+02 -.219E+02 0.202E-02 0.205E-02 -.102E-02 0.732E+01 -.225E+03 0.112E+03 -.159E+02 0.261E+03 -.134E+03 0.865E+01 -.362E+02 0.219E+02 -.202E-02 0.205E-02 0.102E-02 0.360E+02 0.402E+01 -.234E+03 -.505E+02 -.495E+01 0.275E+03 0.146E+02 0.918E+00 -.415E+02 -.143E-02 0.245E-03 0.680E-03 -.360E+02 0.402E+01 0.234E+03 0.505E+02 -.495E+01 -.275E+03 -.146E+02 0.918E+00 0.415E+02 0.143E-02 0.245E-03 -.680E-03 -.360E+02 -.402E+01 0.234E+03 0.505E+02 0.495E+01 -.275E+03 -.146E+02 -.918E+00 0.415E+02 0.143E-02 -.245E-03 -.680E-03 0.360E+02 -.402E+01 -.234E+03 -.505E+02 0.495E+01 0.275E+03 0.146E+02 -.918E+00 -.415E+02 -.143E-02 -.245E-03 0.680E-03 -.111E+02 -.201E+03 0.106E+03 0.256E+01 0.235E+03 -.123E+03 0.859E+01 -.339E+02 0.176E+02 -.148E-02 0.133E-02 0.112E-02 0.111E+02 -.201E+03 -.106E+03 -.256E+01 0.235E+03 0.123E+03 -.859E+01 -.339E+02 -.176E+02 0.148E-02 0.133E-02 -.112E-02 0.111E+02 0.201E+03 -.106E+03 -.256E+01 -.235E+03 0.123E+03 -.859E+01 0.339E+02 -.176E+02 0.148E-02 -.133E-02 -.112E-02 -.111E+02 0.201E+03 0.106E+03 0.256E+01 -.235E+03 -.123E+03 0.859E+01 0.339E+02 0.176E+02 -.148E-02 -.133E-02 0.112E-02 0.139E+02 0.194E+03 0.108E+03 -.246E+02 -.227E+03 -.125E+03 0.108E+02 0.324E+02 0.175E+02 -.643E-03 -.226E-02 -.201E-02 -.139E+02 0.194E+03 -.108E+03 0.246E+02 -.227E+03 0.125E+03 -.108E+02 0.324E+02 -.175E+02 0.643E-03 -.226E-02 0.201E-02 -.139E+02 -.194E+03 -.108E+03 0.246E+02 0.227E+03 0.125E+03 -.108E+02 -.324E+02 -.175E+02 0.643E-03 0.226E-02 0.201E-02 0.139E+02 -.194E+03 0.108E+03 -.246E+02 0.227E+03 -.125E+03 0.108E+02 -.324E+02 0.175E+02 -.643E-03 0.226E-02 -.201E-02 0.286E+02 -.250E+01 -.219E+03 -.410E+02 0.335E+01 0.258E+03 0.125E+02 -.852E+00 -.389E+02 -.166E-02 0.192E-02 0.404E-02 -.286E+02 -.250E+01 0.219E+03 0.410E+02 0.335E+01 -.258E+03 -.125E+02 -.852E+00 0.389E+02 0.166E-02 0.192E-02 -.404E-02 -.286E+02 0.250E+01 0.219E+03 0.410E+02 -.335E+01 -.258E+03 -.125E+02 0.852E+00 0.389E+02 0.166E-02 -.192E-02 -.404E-02 0.286E+02 0.250E+01 -.219E+03 -.410E+02 -.335E+01 0.258E+03 0.125E+02 0.852E+00 -.389E+02 -.166E-02 -.192E-02 0.404E-02 -.245E+03 -.501E+02 -.110E+02 0.285E+03 0.567E+02 0.149E+02 -.404E+02 -.665E+01 -.389E+01 0.221E-02 -.333E-03 0.942E-03 0.245E+03 -.501E+02 0.110E+02 -.285E+03 0.567E+02 -.149E+02 0.404E+02 -.665E+01 0.389E+01 -.221E-02 -.333E-03 -.942E-03 0.245E+03 0.501E+02 0.110E+02 -.285E+03 -.567E+02 -.149E+02 0.404E+02 0.665E+01 0.389E+01 -.221E-02 0.333E-03 -.942E-03 -.245E+03 0.501E+02 -.110E+02 0.285E+03 -.567E+02 0.149E+02 -.404E+02 0.665E+01 -.389E+01 0.221E-02 0.333E-03 0.942E-03 -.272E+03 0.181E+02 -.874E+00 0.319E+03 -.196E+02 0.171E+01 -.471E+02 0.148E+01 -.865E+00 0.580E-02 0.747E-03 0.641E-03 0.272E+03 0.181E+02 0.874E+00 -.319E+03 -.196E+02 -.171E+01 0.471E+02 0.148E+01 0.865E+00 -.580E-02 0.746E-03 -.641E-03 0.272E+03 -.181E+02 0.874E+00 -.319E+03 0.196E+02 -.171E+01 0.471E+02 -.148E+01 0.865E+00 -.580E-02 -.747E-03 -.641E-03 -.272E+03 -.181E+02 -.874E+00 0.319E+03 0.196E+02 0.171E+01 -.471E+02 -.148E+01 -.865E+00 0.580E-02 -.746E-03 0.641E-03 -.788E+01 -.469E-06 -.116E+03 -.597E+01 0.147E-11 0.837E+02 0.139E+02 0.000E+00 0.327E+02 -.616E-02 -.240E-06 0.111E-02 0.788E+01 0.469E-06 0.116E+03 0.597E+01 0.463E-13 -.837E+02 -.139E+02 0.000E+00 -.327E+02 0.616E-02 0.240E-06 -.111E-02 -.669E+00 0.283E-05 -.105E+03 -.311E+01 0.314E-11 0.725E+02 0.382E+01 0.000E+00 0.330E+02 0.204E-02 -.540E-07 -.120E-02 0.669E+00 -.283E-05 0.105E+03 0.311E+01 -.569E-11 -.725E+02 -.382E+01 0.000E+00 -.330E+02 -.204E-02 0.540E-07 0.120E-02 0.225E+02 0.525E+02 -.693E+00 -.282E+02 -.199E+02 -.849E+01 0.576E+01 -.325E+02 0.921E+01 0.655E-02 -.198E-02 0.335E-02 -.225E+02 0.525E+02 0.693E+00 0.282E+02 -.199E+02 0.849E+01 -.576E+01 -.325E+02 -.921E+01 -.655E-02 -.198E-02 -.335E-02 -.225E+02 -.525E+02 0.693E+00 0.282E+02 0.199E+02 0.849E+01 -.576E+01 0.325E+02 -.921E+01 -.655E-02 0.198E-02 -.335E-02 0.225E+02 -.525E+02 -.693E+00 -.282E+02 0.199E+02 -.849E+01 0.576E+01 0.325E+02 0.921E+01 0.655E-02 0.198E-02 0.335E-02 0.197E+02 -.108E+03 0.144E+03 -.559E+02 0.102E+03 -.161E+03 0.362E+02 0.612E+01 0.167E+02 0.199E-02 0.102E-02 0.154E-02 -.197E+02 -.108E+03 -.144E+03 0.559E+02 0.102E+03 0.161E+03 -.362E+02 0.612E+01 -.167E+02 -.199E-02 0.102E-02 -.154E-02 -.197E+02 0.108E+03 -.144E+03 0.559E+02 -.102E+03 0.161E+03 -.362E+02 -.612E+01 -.167E+02 -.199E-02 -.102E-02 -.154E-02 0.197E+02 0.108E+03 0.144E+03 -.559E+02 -.102E+03 -.161E+03 0.362E+02 -.612E+01 0.167E+02 0.199E-02 -.102E-02 0.154E-02 0.240E+02 0.112E+03 0.897E+02 -.614E+02 -.101E+03 -.895E+02 0.374E+02 -.113E+02 -.213E+00 -.709E-03 0.173E-02 -.641E-02 -.240E+02 0.112E+03 -.897E+02 0.614E+02 -.101E+03 0.895E+02 -.374E+02 -.113E+02 0.213E+00 0.709E-03 0.173E-02 0.641E-02 -.240E+02 -.112E+03 -.897E+02 0.614E+02 0.101E+03 0.895E+02 -.374E+02 0.113E+02 0.213E+00 0.709E-03 -.173E-02 0.641E-02 0.240E+02 -.112E+03 0.897E+02 -.614E+02 0.101E+03 -.895E+02 0.374E+02 0.113E+02 -.213E+00 -.709E-03 -.173E-02 -.641E-02 -.186E+02 0.338E+02 -.285E+02 0.397E+02 -.116E+02 0.412E+02 -.211E+02 -.222E+02 -.128E+02 0.112E-03 -.110E-02 0.304E-02 0.186E+02 0.338E+02 0.285E+02 -.397E+02 -.116E+02 -.412E+02 0.211E+02 -.222E+02 0.128E+02 -.112E-03 -.110E-02 -.304E-02 0.186E+02 -.338E+02 0.285E+02 -.397E+02 0.116E+02 -.412E+02 0.211E+02 0.222E+02 0.128E+02 -.112E-03 0.110E-02 -.304E-02 -.186E+02 -.338E+02 -.285E+02 0.397E+02 0.116E+02 0.412E+02 -.211E+02 0.222E+02 -.128E+02 0.112E-03 0.110E-02 0.304E-02 0.360E+02 -.914E-05 -.485E+02 -.643E+02 0.907E-12 0.259E+02 0.284E+02 0.271E-19 0.226E+02 -.307E-05 -.140E-06 -.662E-02 -.360E+02 0.914E-05 0.485E+02 0.643E+02 -.222E-11 -.259E+02 -.284E+02 -.271E-19 -.226E+02 0.307E-05 0.140E-06 0.662E-02 -.722E+02 -.654E-05 -.363E+02 0.799E+02 0.307E-12 0.378E+02 -.781E+01 0.000E+00 -.145E+01 -.405E-04 -.487E-07 0.201E-03 0.722E+02 0.654E-05 0.363E+02 -.799E+02 -.926E-13 -.378E+02 0.781E+01 0.000E+00 0.145E+01 0.405E-04 0.487E-07 -.201E-03 0.318E+02 0.341E-06 -.918E+02 -.358E+02 0.180E-12 0.993E+02 0.401E+01 0.000E+00 -.745E+01 -.457E-04 -.363E-07 -.147E-03 -.318E+02 -.341E-06 0.918E+02 0.358E+02 0.113E-12 -.993E+02 -.401E+01 0.000E+00 0.745E+01 0.457E-04 0.363E-07 0.147E-03 -.529E+02 0.703E-06 -.388E+02 0.595E+02 0.451E-12 0.417E+02 -.671E+01 0.424E-21 -.289E+01 0.517E-03 -.188E-07 0.581E-04 0.529E+02 -.703E-06 0.388E+02 -.595E+02 -.942E-12 -.417E+02 0.671E+01 -.424E-21 0.289E+01 -.517E-03 0.188E-07 -.581E-04 0.488E+02 0.143E-05 -.880E+02 -.540E+02 0.986E-12 0.946E+02 0.525E+01 0.847E-21 -.659E+01 -.280E-04 0.978E-08 -.653E-04 -.488E+02 -.143E-05 0.880E+02 0.540E+02 -.131E-11 -.946E+02 -.525E+01 -.847E-21 0.659E+01 0.280E-04 -.978E-08 0.653E-04 -.366E+02 0.277E+02 -.476E+02 0.410E+02 -.297E+02 0.527E+02 -.445E+01 0.197E+01 -.507E+01 0.356E-03 -.105E-03 0.231E-03 0.366E+02 0.277E+02 0.476E+02 -.410E+02 -.297E+02 -.527E+02 0.445E+01 0.197E+01 0.507E+01 -.356E-03 -.105E-03 -.231E-03 0.366E+02 -.277E+02 0.476E+02 -.410E+02 0.297E+02 -.527E+02 0.445E+01 -.197E+01 0.507E+01 -.356E-03 0.105E-03 -.231E-03 -.366E+02 -.277E+02 -.476E+02 0.410E+02 0.297E+02 0.527E+02 -.445E+01 -.197E+01 -.507E+01 0.356E-03 0.105E-03 0.231E-03 0.396E+02 0.659E+02 0.204E+02 -.438E+02 -.721E+02 -.224E+02 0.410E+01 0.616E+01 0.198E+01 -.140E-03 -.545E-03 -.651E-05 -.396E+02 0.659E+02 -.204E+02 0.438E+02 -.721E+02 0.224E+02 -.410E+01 0.616E+01 -.198E+01 0.140E-03 -.545E-03 0.649E-05 -.396E+02 -.659E+02 -.204E+02 0.438E+02 0.721E+02 0.224E+02 -.410E+01 -.616E+01 -.198E+01 0.140E-03 0.545E-03 0.651E-05 0.396E+02 -.659E+02 0.204E+02 -.438E+02 0.721E+02 -.224E+02 0.410E+01 -.616E+01 0.198E+01 -.140E-03 0.545E-03 -.649E-05 -.616E+02 -.177E+02 0.477E+02 0.685E+02 0.172E+02 -.516E+02 -.687E+01 0.510E+00 0.387E+01 0.358E-03 -.100E-04 0.437E-05 0.616E+02 -.177E+02 -.477E+02 -.685E+02 0.172E+02 0.516E+02 0.687E+01 0.510E+00 -.387E+01 -.357E-03 -.100E-04 -.437E-05 0.616E+02 0.177E+02 -.477E+02 -.685E+02 -.172E+02 0.516E+02 0.687E+01 -.510E+00 -.387E+01 -.358E-03 0.100E-04 -.437E-05 -.616E+02 0.177E+02 0.477E+02 0.685E+02 -.172E+02 -.516E+02 -.687E+01 -.510E+00 0.387E+01 0.357E-03 0.100E-04 0.437E-05 -.223E+02 -.461E+02 -.243E+02 0.240E+02 0.496E+02 0.310E+02 -.163E+01 -.359E+01 -.679E+01 0.147E-03 0.396E-04 0.267E-03 0.223E+02 -.461E+02 0.243E+02 -.240E+02 0.496E+02 -.310E+02 0.163E+01 -.359E+01 0.679E+01 -.147E-03 0.396E-04 -.267E-03 0.223E+02 0.461E+02 0.243E+02 -.240E+02 -.496E+02 -.310E+02 0.163E+01 0.359E+01 0.679E+01 -.147E-03 -.396E-04 -.267E-03 -.223E+02 0.461E+02 -.243E+02 0.240E+02 -.496E+02 0.310E+02 -.163E+01 0.359E+01 -.679E+01 0.147E-03 -.396E-04 0.267E-03 -.489E+02 0.234E+02 0.643E+02 0.540E+02 -.230E+02 -.710E+02 -.510E+01 -.407E+00 0.661E+01 -.349E-03 0.220E-03 0.130E-03 0.489E+02 0.234E+02 -.643E+02 -.540E+02 -.230E+02 0.710E+02 0.510E+01 -.407E+00 -.661E+01 0.349E-03 0.220E-03 -.130E-03 0.489E+02 -.234E+02 -.643E+02 -.540E+02 0.230E+02 0.710E+02 0.510E+01 0.407E+00 -.661E+01 0.349E-03 -.220E-03 -.130E-03 -.489E+02 -.234E+02 0.643E+02 0.540E+02 0.230E+02 -.710E+02 -.510E+01 0.407E+00 0.661E+01 -.349E-03 -.220E-03 0.130E-03 -.361E+02 0.548E+02 -.238E+02 0.395E+02 -.594E+02 0.296E+02 -.337E+01 0.453E+01 -.584E+01 -.212E-05 0.113E-03 -.353E-03 0.361E+02 0.548E+02 0.238E+02 -.395E+02 -.594E+02 -.296E+02 0.337E+01 0.453E+01 0.584E+01 0.209E-05 0.113E-03 0.353E-03 0.361E+02 -.548E+02 0.238E+02 -.395E+02 0.594E+02 -.296E+02 0.337E+01 -.453E+01 0.584E+01 0.212E-05 -.113E-03 0.353E-03 -.361E+02 -.548E+02 -.238E+02 0.395E+02 0.594E+02 0.296E+02 -.337E+01 -.453E+01 -.584E+01 -.209E-05 -.113E-03 -.353E-03 -.293E+01 0.800E+02 -.286E+01 0.365E+01 -.877E+02 0.225E+01 -.746E+00 0.765E+01 0.611E+00 0.794E-04 0.340E-03 0.155E-03 0.293E+01 0.800E+02 0.286E+01 -.365E+01 -.877E+02 -.225E+01 0.746E+00 0.765E+01 -.611E+00 -.794E-04 0.340E-03 -.155E-03 0.293E+01 -.800E+02 0.286E+01 -.365E+01 0.877E+02 -.225E+01 0.746E+00 -.765E+01 -.611E+00 -.794E-04 -.340E-03 -.155E-03 -.293E+01 -.800E+02 -.286E+01 0.365E+01 0.877E+02 0.225E+01 -.746E+00 -.765E+01 0.611E+00 0.794E-04 -.340E-03 0.155E-03 0.453E+02 -.101E+02 0.207E+02 -.520E+02 0.118E+02 -.245E+02 0.673E+01 -.173E+01 0.375E+01 0.109E-03 0.822E-04 0.273E-03 -.453E+02 -.101E+02 -.207E+02 0.520E+02 0.118E+02 0.245E+02 -.673E+01 -.173E+01 -.375E+01 -.109E-03 0.822E-04 -.273E-03 -.453E+02 0.101E+02 -.207E+02 0.520E+02 -.118E+02 0.245E+02 -.673E+01 0.173E+01 -.375E+01 -.109E-03 -.822E-04 -.273E-03 0.453E+02 0.101E+02 0.207E+02 -.520E+02 -.118E+02 -.245E+02 0.673E+01 0.173E+01 0.375E+01 0.109E-03 -.822E-04 0.273E-03 -.588E+02 -.564E-05 0.160E+02 0.657E+02 -.548E-13 -.184E+02 -.701E+01 -.424E-21 0.243E+01 -.946E-03 -.296E-07 -.174E-04 0.588E+02 0.564E-05 -.160E+02 -.657E+02 -.826E-13 0.184E+02 0.701E+01 0.424E-21 -.243E+01 0.946E-03 0.296E-07 0.174E-04 0.129E+02 -.991E-06 -.787E+02 -.133E+02 0.676E-12 0.867E+02 0.360E+00 -.106E-21 -.806E+01 -.186E-06 -.294E-07 -.323E-03 -.129E+02 0.991E-06 0.787E+02 0.133E+02 -.976E-13 -.867E+02 -.360E+00 0.106E-21 0.806E+01 0.186E-06 0.294E-07 0.323E-03 ----------------------------------------------------------------------------------------------- -.113E-09 -.774E-10 -.296E-10 0.238E-12 0.201E-12 0.156E-12 0.124E-13 0.178E-14 0.178E-14 -.604E-11 -.362E-11 -.777E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38413 0.00000 3.90186 -0.004905 -0.000000 0.000532 5.49414 0.00000 5.41567 0.004905 -0.000000 -0.000532 2.97120 0.00000 8.73496 -0.001845 -0.000000 -0.001833 15.90708 0.00000 0.58257 0.001845 -0.000000 0.001833 22.86809 4.95790 7.81302 -0.000490 -0.006756 0.001223 15.75350 4.95790 1.39511 0.000490 -0.006756 -0.001223 5.88184 3.03611 1.44981 0.000490 0.006756 -0.001223 12.99644 3.03611 7.86772 -0.000490 0.006756 0.001223 9.43914 0.00000 4.65877 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.50331 3.99700 4.68612 -0.000000 -0.000000 -0.000000 14.37497 3.99700 4.63142 -0.000000 -0.000000 -0.000000 19.55953 4.00376 2.20661 0.001996 -0.003765 0.016302 19.06206 4.00376 7.00152 -0.001996 -0.003765 -0.016302 9.19040 3.99025 7.05622 -0.001996 0.003765 -0.016302 9.68788 3.99025 2.26132 0.001996 0.003765 0.016302 21.20324 5.27700 4.75146 0.012342 0.039794 -0.041950 17.41835 5.27700 4.45666 -0.012342 0.039794 0.041950 7.54669 2.71700 4.51137 -0.012342 -0.039794 0.041950 11.33158 2.71700 4.80617 0.012342 -0.039794 -0.041950 16.94908 2.72680 9.21989 -0.031484 -0.003518 -0.027292 21.67251 2.72680 -0.01177 0.031484 -0.003518 0.027292 11.80086 5.26720 0.04294 0.031484 0.003518 0.027292 7.07742 5.26720 9.27460 -0.031484 0.003518 -0.027292 3.87860 0.00000 2.51990 -0.002975 -0.000000 0.013411 14.99967 0.00000 6.79764 0.002975 -0.000000 -0.013411 2.23811 0.00000 5.68277 -0.009988 -0.000000 0.010664 16.64016 0.00000 3.63477 0.009988 -0.000000 -0.010664 23.24491 6.20670 1.17133 -0.000493 0.002799 -0.011069 15.37668 6.20670 8.03680 0.000493 0.002799 0.011069 5.50502 1.78731 8.09150 0.000493 -0.002799 0.011069 13.37326 1.78731 1.22603 -0.000493 -0.002799 -0.011069 20.34047 3.85529 8.56664 -0.009380 -0.011492 0.004234 18.28112 3.85529 0.64149 0.009380 -0.011492 -0.004234 8.40946 4.13872 0.69619 0.009380 0.011492 -0.004234 10.46881 4.13872 8.62135 -0.009380 0.011492 0.004234 20.79555 4.15009 3.88098 0.008071 0.016409 0.005366 17.82604 4.15009 5.32714 -0.008071 0.016409 -0.005366 7.95438 3.84392 5.38185 -0.008071 -0.016409 -0.005366 10.92389 3.84392 3.93569 0.008071 -0.016409 0.005366 20.62006 5.11501 6.09544 0.010088 0.000699 0.019058 18.00153 5.11501 3.11269 -0.010088 0.000699 -0.019058 8.12987 2.87899 3.16739 -0.010088 -0.000699 -0.019058 10.74841 2.87899 6.15015 0.010088 -0.000699 0.019058 20.75637 6.57516 4.13614 0.025027 -0.029925 0.008381 17.86522 6.57516 5.07199 -0.025027 -0.029925 -0.008381 7.99356 1.41884 5.12669 -0.025027 0.029925 -0.008381 10.88471 1.41884 4.19085 0.025027 0.029925 0.008381 20.28968 1.43735 8.82830 0.005992 0.035131 0.010445 18.33191 1.43735 0.37983 -0.005992 0.035131 -0.010445 8.46026 6.55665 0.43454 -0.005992 -0.035131 -0.010445 10.41802 6.55665 8.88300 0.005992 -0.035131 0.010445 21.13904 2.91567 1.37120 0.004731 -0.010617 -0.038314 17.48255 2.91567 7.83693 -0.004731 -0.010617 0.038314 7.61090 5.07834 7.89163 -0.004731 0.010617 0.038314 11.26738 5.07834 1.42590 0.004731 0.010617 -0.038314 22.69091 5.35419 4.85528 -0.083462 -0.004289 -0.001613 15.93068 5.35419 4.35284 0.083462 -0.004289 0.001613 6.05902 2.63982 4.40755 0.083462 0.004289 0.001613 12.81925 2.63982 4.90999 -0.083462 0.004289 -0.001613 3.39954 2.67660 0.11371 -0.026099 0.001907 -0.003714 15.47873 2.67660 9.20383 0.026099 0.001907 0.003714 25.35039 5.31741 9.14912 0.026099 -0.001907 0.003714 13.27120 5.31741 0.05900 -0.026099 -0.001907 -0.003714 0.71679 0.00000 1.94958 0.054514 -0.000000 0.025408 18.16149 0.00000 7.36795 -0.054514 -0.000000 -0.025408 9.97094 0.00000 6.61409 0.035329 -0.000000 0.040982 8.90734 0.00000 2.70345 -0.035329 -0.000000 -0.040982 3.59054 2.75347 6.07043 0.022752 0.041119 0.004898 15.28774 2.75347 3.24710 -0.022752 0.041119 -0.004898 25.15939 5.24053 3.19240 -0.022752 -0.041119 -0.004898 13.46220 5.24053 6.01573 0.022752 -0.041119 0.004898 20.26474 5.81237 1.50445 -0.001482 0.005081 -0.009689 18.35685 5.81237 7.70367 0.001482 0.005081 0.009689 8.48519 2.18164 7.75838 0.001482 -0.005081 0.009689 10.39308 2.18164 1.55916 -0.001482 -0.005081 -0.009689 19.74227 2.24308 6.13330 0.018377 -0.002949 -0.004797 18.87932 2.24308 3.07483 -0.018377 -0.002949 0.004797 9.00767 5.75093 3.12954 -0.018377 0.002949 0.004797 9.87061 5.75093 6.18800 0.018377 0.002949 -0.004797 3.59626 2.98343 3.16194 -0.025061 0.002199 -0.013904 15.28202 2.98343 6.15559 0.025061 0.002199 0.013904 25.15367 5.01057 6.10089 0.025061 -0.002199 0.013904 13.46792 5.01057 3.10724 -0.025061 -0.002199 -0.013904 12.22951 0.00000 7.91479 0.044879 -0.000000 0.025031 6.64876 0.00000 1.40275 -0.044879 -0.000000 -0.025031 1.68242 0.00000 2.14532 -0.063121 -0.000000 -0.018230 17.19585 0.00000 7.17221 0.063121 -0.000000 0.018230 0.26653 0.00000 2.81062 -0.004429 -0.000000 0.011299 18.61174 0.00000 6.50691 0.004429 -0.000000 -0.011299 10.88389 0.00000 7.02349 -0.032536 -0.000000 -0.009900 7.99438 0.00000 2.29404 0.032536 -0.000000 0.009900 9.36881 0.00000 7.37717 0.020728 -0.000000 -0.005620 9.50946 0.00000 1.94037 -0.020728 -0.000000 0.005620 4.22304 2.44853 6.79128 0.001288 -0.009508 0.018806 14.65523 2.44853 2.52626 -0.001288 -0.009508 -0.018806 24.52689 5.54547 2.47155 -0.001288 0.009508 -0.018806 14.09470 5.54547 6.73657 0.001288 0.009508 0.018806 3.07392 1.94420 5.82406 -0.017350 -0.039411 -0.012624 15.80435 1.94420 3.49347 0.017350 -0.039411 0.012624 25.67601 6.04980 3.43877 0.017350 0.039411 0.012624 12.94558 6.04980 5.76936 -0.017350 0.039411 -0.012624 21.13507 5.75155 1.04189 0.003714 0.003407 0.009909 17.48652 5.75155 8.16623 -0.003714 0.003407 -0.009909 7.61486 2.24245 8.22094 -0.003714 -0.003407 -0.009909 11.26341 2.24245 1.09660 0.003714 -0.003407 0.009909 20.49108 6.26007 2.35633 -0.004031 0.004529 0.012868 18.13051 6.26007 6.85179 0.004031 0.004529 -0.012868 8.25885 1.73394 6.90650 0.004031 -0.004529 -0.012868 10.61942 1.73394 2.41104 -0.004031 -0.004529 0.012868 20.35714 2.28387 5.37622 -0.018914 0.015575 -0.008386 18.26445 2.28387 3.83191 0.018914 0.015575 0.008386 8.39280 5.71013 3.88661 0.018914 -0.015575 0.008386 10.48548 5.71013 5.43092 -0.018914 -0.015575 -0.008386 20.17206 1.69545 6.82728 0.005781 -0.009945 -0.002887 18.44953 1.69545 2.38085 -0.005781 -0.009945 0.002887 8.57787 6.29856 2.43555 -0.005781 0.009945 0.002887 10.30041 6.29856 6.88198 0.005781 0.009945 -0.002887 3.68443 2.00132 3.07764 0.002473 -0.008036 0.010500 15.19385 2.00132 6.23989 -0.002473 -0.008036 -0.010500 25.06551 5.99269 6.18519 -0.002473 0.008036 -0.010500 13.55608 5.99269 3.02294 0.002473 0.008036 0.010500 22.49504 3.18672 2.57979 0.018261 0.007267 0.008039 16.12655 3.18672 6.62834 -0.018261 0.007267 -0.008039 6.25489 4.80728 6.68304 -0.018261 -0.007267 -0.008039 12.62338 4.80728 2.63450 0.018261 -0.007267 0.008039 13.17810 0.00000 7.61676 -0.033269 -0.000000 -0.012942 5.70018 0.00000 1.70078 0.033269 -0.000000 0.012942 12.21235 0.00000 8.89778 -0.022424 -0.000000 -0.053396 6.66592 0.00000 0.41976 0.022424 -0.000000 0.053396 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2068746160 eV energy without entropy= -689.2068746160 energy(sigma->0) = -689.20687462 d Force = 0.1556160E-03[-0.299E-03, 0.610E-03] d Energy = 0.2180219E-03-0.624E-04 d Force = 0.3752164E+01[ 0.375E+01, 0.375E+01] d Ewald = 0.3637519E+01 0.115E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2990255E-03 (-0.5380936E-02) number of electron 559.9999933 magnetization augmentation part 35.1020953 magnetization free energy = -0.676480823337E+03 energy without entropy= -0.676480823337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1051132E-03 (-0.1208273E-03) number of electron 559.9999933 magnetization augmentation part 35.1028377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9173 0.9173 free energy = -0.676480928450E+03 energy without entropy= -0.676480928450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.5631118E-05 (-0.1946683E-05) number of electron 559.9999933 magnetization augmentation part 35.1028377 magnetization free energy = -0.676480922819E+03 energy without entropy= -0.676480922819E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2475 2 -35.2475 3 -34.9039 4 -34.9039 5 -34.8114 6 -34.8114 7 -34.8114 8 -34.8114 9 -38.8908 10 -38.9392 11 -38.8242 12 -38.8242 13 -38.8334 14 -38.8334 15 -38.8334 16 -38.8334 17 -95.0141 18 -95.0141 19 -95.0141 20 -95.0141 21 -94.6988 22 -94.6988 23 -94.6988 24 -94.6988 25 -93.7519 26 -93.7519 27 -93.1977 28 -93.1977 29 -93.0826 30 -93.0826 31 -93.0826 32 -93.0826 33 -74.2846 34 -74.2846 35 -74.2846 36 -74.2846 37 -74.5351 38 -74.5351 39 -74.5351 40 -74.5351 41 -74.4947 42 -74.4947 43 -74.4947 44 -74.4947 45 -74.6853 46 -74.6853 47 -74.6853 48 -74.6853 49 -74.4213 50 -74.4213 51 -74.4213 52 -74.4213 53 -74.3651 54 -74.3651 55 -74.3651 56 -74.3651 57 -74.5967 58 -74.5967 59 -74.5967 60 -74.5967 61 -74.0299 62 -74.0299 63 -74.0299 64 -74.0299 65 -75.0151 66 -75.0151 67 -74.6838 68 -74.6838 69 -74.9223 70 -74.9223 71 -74.9223 72 -74.9223 73 -74.7152 74 -74.7152 75 -74.7152 76 -74.7152 77 -75.2353 78 -75.2353 79 -75.2353 80 -75.2353 81 -74.9313 82 -74.9312 83 -74.9313 84 -74.9312 85 -74.9103 86 -74.9103 87 -38.5002 88 -38.5002 89 -38.9268 90 -38.9268 91 -37.8223 92 -37.8223 93 -38.7617 94 -38.7617 95 -38.0605 96 -38.0606 97 -38.0605 98 -38.0606 99 -38.4019 100 -38.4020 101 -38.4019 102 -38.4020 103 -38.1301 104 -38.1302 105 -38.1301 106 -38.1302 107 -38.3226 108 -38.3227 109 -38.3226 110 -38.3227 111 -38.9248 112 -38.9249 113 -38.9248 114 -38.9249 115 -38.7335 116 -38.7335 117 -38.7335 118 -38.7335 119 -38.4304 120 -38.4304 121 -38.4304 122 -38.4304 123 -38.2299 124 -38.2298 125 -38.2299 126 -38.2298 127 -38.4002 128 -38.4002 129 -38.5334 130 -38.5334 E-fermi : -0.0380 XC(G=0): -8.6721 alpha+bet : -7.9226 Fermi energy: -0.0379964483 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9723 2.00000 2 -27.9723 2.00000 3 -27.6468 2.00000 4 -27.6467 2.00000 5 -27.5491 2.00000 6 -27.5490 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4573 2.00000 10 -23.4479 2.00000 11 -23.3894 2.00000 12 -23.3863 2.00000 13 -23.1195 2.00000 14 -23.1139 2.00000 15 -23.0593 2.00000 16 -23.0544 2.00000 17 -19.9920 2.00000 18 -19.9578 2.00000 19 -19.9309 2.00000 20 -19.8919 2.00000 21 -19.7700 2.00000 22 -19.7460 2.00000 23 -19.7263 2.00000 24 -19.7261 2.00000 25 -19.6776 2.00000 26 -19.6514 2.00000 27 -19.6253 2.00000 28 -19.6237 2.00000 29 -19.5537 2.00000 30 -19.5447 2.00000 31 -19.5433 2.00000 32 -19.5379 2.00000 33 -19.5305 2.00000 34 -19.5126 2.00000 35 -19.4885 2.00000 36 -19.4795 2.00000 37 -19.2996 2.00000 38 -19.2663 2.00000 39 -19.2189 2.00000 40 -19.2187 2.00000 41 -19.2147 2.00000 42 -19.2024 2.00000 43 -19.1849 2.00000 44 -19.1837 2.00000 45 -19.1734 2.00000 46 -19.1691 2.00000 47 -19.1065 2.00000 48 -19.0967 2.00000 49 -19.0813 2.00000 50 -19.0398 2.00000 51 -18.9682 2.00000 52 -18.9292 2.00000 53 -18.9278 2.00000 54 -18.9195 2.00000 55 -18.8857 2.00000 56 -18.8693 2.00000 57 -18.8667 2.00000 58 -18.8634 2.00000 59 -18.8225 2.00000 60 -18.8030 2.00000 61 -18.7665 2.00000 62 -18.7431 2.00000 63 -13.4279 2.00000 64 -13.4264 2.00000 65 -12.8626 2.00000 66 -12.8572 2.00000 67 -12.7907 2.00000 68 -12.7879 2.00000 69 -12.7218 2.00000 70 -12.7194 2.00000 71 -11.4854 2.00000 72 -11.4852 2.00000 73 -11.4791 2.00000 74 -11.4767 2.00000 75 -11.4470 2.00000 76 -11.4469 2.00000 77 -11.1847 2.00000 78 -11.1798 2.00000 79 -11.1600 2.00000 80 -11.1547 2.00000 81 -11.1531 2.00000 82 -11.1499 2.00000 83 -11.1292 2.00000 84 -11.1242 2.00000 85 -11.0989 2.00000 86 -11.0951 2.00000 87 -11.0690 2.00000 88 -11.0652 2.00000 89 -11.0462 2.00000 90 -11.0415 2.00000 91 -11.0391 2.00000 92 -11.0391 2.00000 93 -11.0300 2.00000 94 -11.0279 2.00000 95 -9.4818 2.00000 96 -9.3079 2.00000 97 -9.2785 2.00000 98 -9.1038 2.00000 99 -9.0757 2.00000 100 -8.8327 2.00000 101 -8.8271 2.00000 102 -8.6778 2.00000 103 -8.0533 2.00000 104 -7.8923 2.00000 105 -7.8425 2.00000 106 -7.7051 2.00000 107 -7.6900 2.00000 108 -7.6711 2.00000 109 -7.6155 2.00000 110 -7.5792 2.00000 111 -7.5789 2.00000 112 -7.5064 2.00000 113 -7.4710 2.00000 114 -7.4535 2.00000 115 -7.4184 2.00000 116 -7.4137 2.00000 117 -7.3999 2.00000 118 -7.3349 2.00000 119 -7.3232 2.00000 120 -7.2917 2.00000 121 -7.2624 2.00000 122 -7.1848 2.00000 123 -7.1795 2.00000 124 -7.0593 2.00000 125 -7.0235 2.00000 126 -6.9705 2.00000 127 -6.9699 2.00000 128 -6.8562 2.00000 129 -6.7868 2.00000 130 -6.7455 2.00000 131 -6.6480 2.00000 132 -6.6461 2.00000 133 -6.6373 2.00000 134 -6.5950 2.00000 135 -6.5678 2.00000 136 -6.5199 2.00000 137 -6.3786 2.00000 138 -6.3681 2.00000 139 -6.3466 2.00000 140 -6.2404 2.00000 141 -6.2164 2.00000 142 -6.2067 2.00000 143 -6.0937 2.00000 144 -6.0831 2.00000 145 -5.9442 2.00000 146 -5.9437 2.00000 147 -5.7529 2.00000 148 -5.7103 2.00000 149 -5.3440 2.00000 150 -5.3049 2.00000 151 -5.1716 2.00000 152 -5.1480 2.00000 153 -4.9377 2.00000 154 -4.8621 2.00000 155 -4.8573 2.00000 156 -4.8414 2.00000 157 -4.7775 2.00000 158 -4.6725 2.00000 159 -4.6039 2.00000 160 -4.5826 2.00000 161 -4.5703 2.00000 162 -4.5034 2.00000 163 -4.4461 2.00000 164 -4.4134 2.00000 165 -4.3396 2.00000 166 -4.2986 2.00000 167 -4.1449 2.00000 168 -4.1325 2.00000 169 -3.8238 2.00000 170 -3.7553 2.00000 171 -3.7385 2.00000 172 -3.6965 2.00000 173 -3.6472 2.00000 174 -3.6032 2.00000 175 -3.5382 2.00000 176 -3.5030 2.00000 177 -3.4844 2.00000 178 -3.4547 2.00000 179 -3.4182 2.00000 180 -3.3599 2.00000 181 -3.2778 2.00000 182 -3.2582 2.00000 183 -3.2512 2.00000 184 -3.2396 2.00000 185 -3.2095 2.00000 186 -3.1860 2.00000 187 -3.1786 2.00000 188 -3.1394 2.00000 189 -3.1325 2.00000 190 -3.1006 2.00000 191 -3.0643 2.00000 192 -2.9937 2.00000 193 -2.9796 2.00000 194 -2.9717 2.00000 195 -2.9121 2.00000 196 -2.8620 2.00000 197 -2.8359 2.00000 198 -2.8327 2.00000 199 -2.8263 2.00000 200 -2.7586 2.00000 201 -2.7500 2.00000 202 -2.6872 2.00000 203 -2.5857 2.00000 204 -2.5757 2.00000 205 -2.5602 2.00000 206 -2.5344 2.00000 207 -2.5258 2.00000 208 -2.5026 2.00000 209 -2.4087 2.00000 210 -2.3876 2.00000 211 -2.3240 2.00000 212 -2.2816 2.00000 213 -2.2704 2.00000 214 -2.2420 2.00000 215 -2.2219 2.00000 216 -2.2132 2.00000 217 -2.1516 2.00000 218 -2.1290 2.00000 219 -2.0760 2.00000 220 -2.0049 2.00000 221 -1.9750 2.00000 222 -1.9541 2.00000 223 -1.9136 2.00000 224 -1.7643 2.00000 225 -1.7640 2.00000 226 -1.7626 2.00000 227 -1.7335 2.00000 228 -1.6914 2.00000 229 -1.5836 2.00000 230 -1.5725 2.00000 231 -1.5456 2.00000 232 -1.5363 2.00000 233 -1.5010 2.00000 234 -1.4896 2.00000 235 -1.4053 2.00000 236 -1.3820 2.00000 237 -1.3253 2.00000 238 -1.2791 2.00000 239 -1.2598 2.00000 240 -1.2246 2.00000 241 -1.2122 2.00000 242 -1.1895 2.00000 243 -1.1861 2.00000 244 -1.1815 2.00000 245 -1.1406 2.00000 246 -1.0940 2.00000 247 -1.0810 2.00000 248 -1.0571 2.00000 249 -1.0520 2.00000 250 -1.0442 2.00000 251 -1.0388 2.00000 252 -0.9678 2.00000 253 -0.9654 2.00000 254 -0.9642 2.00000 255 -0.9488 2.00000 256 -0.9182 2.00000 257 -0.9069 2.00000 258 -0.8837 2.00000 259 -0.8748 2.00000 260 -0.8678 2.00000 261 -0.8516 2.00000 262 -0.8500 2.00000 263 -0.8354 2.00000 264 -0.8275 2.00000 265 -0.8102 2.00000 266 -0.8019 2.00000 267 -0.7440 2.00000 268 -0.7382 2.00000 269 -0.7153 2.00000 270 -0.7082 2.00000 271 -0.6622 2.00000 272 -0.6494 2.00000 273 -0.6482 2.00000 274 -0.6334 2.00000 275 -0.5711 2.00000 276 -0.5553 2.00000 277 -0.5493 2.00000 278 -0.5435 2.00000 279 -0.3619 2.00000 280 -0.3485 2.00000 281 4.6613 0.00000 282 5.7911 0.00000 283 6.0147 0.00000 284 6.2968 0.00000 285 6.4116 0.00000 286 6.6029 0.00000 287 6.6432 0.00000 288 6.7227 0.00000 289 6.8701 0.00000 290 6.9320 0.00000 291 7.0723 0.00000 292 7.1387 0.00000 293 7.1424 0.00000 294 7.2173 0.00000 295 7.3157 0.00000 296 7.3242 0.00000 297 7.3775 0.00000 298 7.4378 0.00000 299 7.5953 0.00000 300 7.6648 0.00000 301 7.6772 0.00000 302 7.6954 0.00000 303 7.7712 0.00000 304 7.7720 0.00000 305 7.7760 0.00000 306 7.8083 0.00000 307 7.8354 0.00000 308 7.9107 0.00000 309 7.9380 0.00000 310 8.0010 0.00000 311 8.0112 0.00000 312 8.0340 0.00000 313 8.0586 0.00000 314 8.1001 0.00000 315 8.1469 0.00000 316 8.1552 0.00000 317 8.1559 0.00000 318 8.1748 0.00000 319 8.2061 0.00000 320 8.2731 0.00000 321 8.2766 0.00000 322 8.2776 0.00000 323 8.3255 0.00000 324 8.4253 0.00000 325 8.4254 0.00000 326 8.4295 0.00000 327 8.4789 0.00000 328 8.4972 0.00000 329 8.5270 0.00000 330 8.6161 0.00000 331 8.6611 0.00000 332 8.6664 0.00000 333 8.6893 0.00000 334 8.6901 0.00000 335 8.7290 0.00000 336 8.7674 0.00000 337 8.7918 0.00000 338 8.7989 0.00000 339 8.9239 0.00000 340 8.9241 0.00000 341 8.9313 0.00000 342 8.9594 0.00000 343 9.0004 0.00000 344 9.0068 0.00000 345 9.0271 0.00000 346 9.0447 0.00000 347 9.1223 0.00000 348 9.1577 0.00000 349 9.1803 0.00000 350 9.2074 0.00000 351 9.2368 0.00000 352 9.2544 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9723 2.00000 2 -27.9723 2.00000 3 -27.6467 2.00000 4 -27.6467 2.00000 5 -27.5491 2.00000 6 -27.5491 2.00000 7 -27.5427 2.00000 8 -27.5427 2.00000 9 -23.4566 2.00000 10 -23.4488 2.00000 11 -23.3902 2.00000 12 -23.3854 2.00000 13 -23.1200 2.00000 14 -23.1133 2.00000 15 -23.0587 2.00000 16 -23.0549 2.00000 17 -19.9918 2.00000 18 -19.9581 2.00000 19 -19.9304 2.00000 20 -19.8929 2.00000 21 -19.7670 2.00000 22 -19.7451 2.00000 23 -19.7294 2.00000 24 -19.7263 2.00000 25 -19.6778 2.00000 26 -19.6500 2.00000 27 -19.6266 2.00000 28 -19.6256 2.00000 29 -19.5529 2.00000 30 -19.5473 2.00000 31 -19.5418 2.00000 32 -19.5375 2.00000 33 -19.5284 2.00000 34 -19.5140 2.00000 35 -19.4837 2.00000 36 -19.4832 2.00000 37 -19.2968 2.00000 38 -19.2687 2.00000 39 -19.2231 2.00000 40 -19.2189 2.00000 41 -19.2127 2.00000 42 -19.2044 2.00000 43 -19.1884 2.00000 44 -19.1806 2.00000 45 -19.1730 2.00000 46 -19.1666 2.00000 47 -19.1030 2.00000 48 -19.1014 2.00000 49 -19.0731 2.00000 50 -19.0457 2.00000 51 -18.9675 2.00000 52 -18.9292 2.00000 53 -18.9287 2.00000 54 -18.9197 2.00000 55 -18.8862 2.00000 56 -18.8686 2.00000 57 -18.8657 2.00000 58 -18.8637 2.00000 59 -18.8225 2.00000 60 -18.8030 2.00000 61 -18.7666 2.00000 62 -18.7433 2.00000 63 -13.4272 2.00000 64 -13.4272 2.00000 65 -12.8603 2.00000 66 -12.8597 2.00000 67 -12.7896 2.00000 68 -12.7891 2.00000 69 -12.7207 2.00000 70 -12.7201 2.00000 71 -11.4856 2.00000 72 -11.4852 2.00000 73 -11.4783 2.00000 74 -11.4775 2.00000 75 -11.4470 2.00000 76 -11.4469 2.00000 77 -11.1826 2.00000 78 -11.1824 2.00000 79 -11.1598 2.00000 80 -11.1597 2.00000 81 -11.1485 2.00000 82 -11.1484 2.00000 83 -11.1279 2.00000 84 -11.1276 2.00000 85 -11.0966 2.00000 86 -11.0966 2.00000 87 -11.0671 2.00000 88 -11.0670 2.00000 89 -11.0443 2.00000 90 -11.0439 2.00000 91 -11.0394 2.00000 92 -11.0391 2.00000 93 -11.0288 2.00000 94 -11.0288 2.00000 95 -9.4721 2.00000 96 -9.3323 2.00000 97 -9.2638 2.00000 98 -9.1368 2.00000 99 -9.0172 2.00000 100 -8.8861 2.00000 101 -8.7969 2.00000 102 -8.6820 2.00000 103 -8.0405 2.00000 104 -7.9188 2.00000 105 -7.8441 2.00000 106 -7.6897 2.00000 107 -7.6875 2.00000 108 -7.6665 2.00000 109 -7.6100 2.00000 110 -7.6077 2.00000 111 -7.5467 2.00000 112 -7.5329 2.00000 113 -7.4553 2.00000 114 -7.4345 2.00000 115 -7.4225 2.00000 116 -7.4112 2.00000 117 -7.3723 2.00000 118 -7.3652 2.00000 119 -7.3138 2.00000 120 -7.3056 2.00000 121 -7.2472 2.00000 122 -7.1998 2.00000 123 -7.1529 2.00000 124 -7.0803 2.00000 125 -7.0133 2.00000 126 -6.9995 2.00000 127 -6.9729 2.00000 128 -6.9311 2.00000 129 -6.7356 2.00000 130 -6.7157 2.00000 131 -6.6856 2.00000 132 -6.6447 2.00000 133 -6.6091 2.00000 134 -6.5784 2.00000 135 -6.5526 2.00000 136 -6.5189 2.00000 137 -6.4231 2.00000 138 -6.3569 2.00000 139 -6.3420 2.00000 140 -6.2364 2.00000 141 -6.2262 2.00000 142 -6.2066 2.00000 143 -6.0880 2.00000 144 -6.0858 2.00000 145 -5.9516 2.00000 146 -5.9343 2.00000 147 -5.7435 2.00000 148 -5.7200 2.00000 149 -5.3323 2.00000 150 -5.3121 2.00000 151 -5.1940 2.00000 152 -5.1438 2.00000 153 -4.9077 2.00000 154 -4.8921 2.00000 155 -4.8525 2.00000 156 -4.7934 2.00000 157 -4.7639 2.00000 158 -4.7221 2.00000 159 -4.5947 2.00000 160 -4.5800 2.00000 161 -4.5443 2.00000 162 -4.5272 2.00000 163 -4.4350 2.00000 164 -4.4250 2.00000 165 -4.3276 2.00000 166 -4.3275 2.00000 167 -4.1539 2.00000 168 -4.1274 2.00000 169 -3.8338 2.00000 170 -3.7701 2.00000 171 -3.7167 2.00000 172 -3.6941 2.00000 173 -3.6381 2.00000 174 -3.6064 2.00000 175 -3.5615 2.00000 176 -3.5276 2.00000 177 -3.4688 2.00000 178 -3.4543 2.00000 179 -3.4099 2.00000 180 -3.3834 2.00000 181 -3.2671 2.00000 182 -3.2573 2.00000 183 -3.2315 2.00000 184 -3.2305 2.00000 185 -3.1882 2.00000 186 -3.1774 2.00000 187 -3.1700 2.00000 188 -3.1676 2.00000 189 -3.1311 2.00000 190 -3.1008 2.00000 191 -3.0678 2.00000 192 -2.9863 2.00000 193 -2.9809 2.00000 194 -2.9510 2.00000 195 -2.9238 2.00000 196 -2.8959 2.00000 197 -2.8739 2.00000 198 -2.8306 2.00000 199 -2.8037 2.00000 200 -2.7426 2.00000 201 -2.7120 2.00000 202 -2.7021 2.00000 203 -2.5816 2.00000 204 -2.5663 2.00000 205 -2.5528 2.00000 206 -2.5420 2.00000 207 -2.5226 2.00000 208 -2.5072 2.00000 209 -2.4200 2.00000 210 -2.3836 2.00000 211 -2.3075 2.00000 212 -2.3058 2.00000 213 -2.2509 2.00000 214 -2.2446 2.00000 215 -2.2122 2.00000 216 -2.2025 2.00000 217 -2.1600 2.00000 218 -2.1280 2.00000 219 -2.1194 2.00000 220 -1.9917 2.00000 221 -1.9853 2.00000 222 -1.9471 2.00000 223 -1.9008 2.00000 224 -1.7741 2.00000 225 -1.7721 2.00000 226 -1.7611 2.00000 227 -1.7198 2.00000 228 -1.7107 2.00000 229 -1.5778 2.00000 230 -1.5759 2.00000 231 -1.5335 2.00000 232 -1.5294 2.00000 233 -1.5114 2.00000 234 -1.4579 2.00000 235 -1.4041 2.00000 236 -1.3973 2.00000 237 -1.3282 2.00000 238 -1.2768 2.00000 239 -1.2737 2.00000 240 -1.2168 2.00000 241 -1.2157 2.00000 242 -1.1909 2.00000 243 -1.1826 2.00000 244 -1.1644 2.00000 245 -1.1307 2.00000 246 -1.1115 2.00000 247 -1.1032 2.00000 248 -1.0781 2.00000 249 -1.0433 2.00000 250 -1.0166 2.00000 251 -1.0142 2.00000 252 -1.0062 2.00000 253 -0.9848 2.00000 254 -0.9632 2.00000 255 -0.9319 2.00000 256 -0.9295 2.00000 257 -0.9176 2.00000 258 -0.8980 2.00000 259 -0.8823 2.00000 260 -0.8579 2.00000 261 -0.8543 2.00000 262 -0.8283 2.00000 263 -0.8178 2.00000 264 -0.7970 2.00000 265 -0.7912 2.00000 266 -0.7776 2.00000 267 -0.7735 2.00000 268 -0.7526 2.00000 269 -0.7218 2.00000 270 -0.7206 2.00000 271 -0.6863 2.00000 272 -0.6541 2.00000 273 -0.6540 2.00000 274 -0.6241 2.00000 275 -0.5778 2.00000 276 -0.5647 2.00000 277 -0.5583 2.00000 278 -0.4951 2.00000 279 -0.3702 2.00000 280 -0.3597 2.00000 281 5.0160 0.00000 282 5.1812 0.00000 283 6.1108 0.00000 284 6.1997 0.00000 285 6.4318 0.00000 286 6.6187 0.00000 287 6.6483 0.00000 288 6.7760 0.00000 289 6.9226 0.00000 290 7.0272 0.00000 291 7.1189 0.00000 292 7.2094 0.00000 293 7.2791 0.00000 294 7.3007 0.00000 295 7.3164 0.00000 296 7.3693 0.00000 297 7.3924 0.00000 298 7.5074 0.00000 299 7.5621 0.00000 300 7.5647 0.00000 301 7.6351 0.00000 302 7.6433 0.00000 303 7.7186 0.00000 304 7.7636 0.00000 305 7.7892 0.00000 306 7.7910 0.00000 307 7.8823 0.00000 308 7.9115 0.00000 309 7.9166 0.00000 310 7.9526 0.00000 311 7.9568 0.00000 312 8.0006 0.00000 313 8.0476 0.00000 314 8.0532 0.00000 315 8.0797 0.00000 316 8.1026 0.00000 317 8.1474 0.00000 318 8.1978 0.00000 319 8.2210 0.00000 320 8.2478 0.00000 321 8.3105 0.00000 322 8.3316 0.00000 323 8.3589 0.00000 324 8.4005 0.00000 325 8.4366 0.00000 326 8.4576 0.00000 327 8.4905 0.00000 328 8.4939 0.00000 329 8.5348 0.00000 330 8.5393 0.00000 331 8.5683 0.00000 332 8.6453 0.00000 333 8.6487 0.00000 334 8.7038 0.00000 335 8.7241 0.00000 336 8.7939 0.00000 337 8.7965 0.00000 338 8.8460 0.00000 339 8.8627 0.00000 340 8.9362 0.00000 341 8.9467 0.00000 342 8.9803 0.00000 343 8.9905 0.00000 344 9.0231 0.00000 345 9.0233 0.00000 346 9.0357 0.00000 347 9.1403 0.00000 348 9.1750 0.00000 349 9.1957 0.00000 350 9.2102 0.00000 351 9.2275 0.00000 352 9.2469 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9723 2.00000 2 -27.9723 2.00000 3 -27.6468 2.00000 4 -27.6467 2.00000 5 -27.5491 2.00000 6 -27.5490 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4558 2.00000 10 -23.4496 2.00000 11 -23.3911 2.00000 12 -23.3846 2.00000 13 -23.1206 2.00000 14 -23.1128 2.00000 15 -23.0582 2.00000 16 -23.0555 2.00000 17 -19.9924 2.00000 18 -19.9575 2.00000 19 -19.9306 2.00000 20 -19.8925 2.00000 21 -19.7640 2.00000 22 -19.7454 2.00000 23 -19.7307 2.00000 24 -19.7284 2.00000 25 -19.6782 2.00000 26 -19.6484 2.00000 27 -19.6285 2.00000 28 -19.6265 2.00000 29 -19.5513 2.00000 30 -19.5474 2.00000 31 -19.5471 2.00000 32 -19.5297 2.00000 33 -19.5295 2.00000 34 -19.5162 2.00000 35 -19.4834 2.00000 36 -19.4832 2.00000 37 -19.2929 2.00000 38 -19.2710 2.00000 39 -19.2287 2.00000 40 -19.2214 2.00000 41 -19.2087 2.00000 42 -19.2058 2.00000 43 -19.1904 2.00000 44 -19.1760 2.00000 45 -19.1745 2.00000 46 -19.1660 2.00000 47 -19.1080 2.00000 48 -19.0923 2.00000 49 -19.0684 2.00000 50 -19.0529 2.00000 51 -18.9681 2.00000 52 -18.9289 2.00000 53 -18.9284 2.00000 54 -18.9203 2.00000 55 -18.8868 2.00000 56 -18.8675 2.00000 57 -18.8650 2.00000 58 -18.8644 2.00000 59 -18.8226 2.00000 60 -18.8029 2.00000 61 -18.7668 2.00000 62 -18.7433 2.00000 63 -13.4279 2.00000 64 -13.4264 2.00000 65 -12.8623 2.00000 66 -12.8577 2.00000 67 -12.7901 2.00000 68 -12.7882 2.00000 69 -12.7221 2.00000 70 -12.7188 2.00000 71 -11.4859 2.00000 72 -11.4850 2.00000 73 -11.4782 2.00000 74 -11.4776 2.00000 75 -11.4471 2.00000 76 -11.4468 2.00000 77 -11.1845 2.00000 78 -11.1800 2.00000 79 -11.1596 2.00000 80 -11.1556 2.00000 81 -11.1538 2.00000 82 -11.1494 2.00000 83 -11.1300 2.00000 84 -11.1237 2.00000 85 -11.0985 2.00000 86 -11.0961 2.00000 87 -11.0693 2.00000 88 -11.0648 2.00000 89 -11.0466 2.00000 90 -11.0409 2.00000 91 -11.0399 2.00000 92 -11.0386 2.00000 93 -11.0300 2.00000 94 -11.0280 2.00000 95 -9.4821 2.00000 96 -9.3013 2.00000 97 -9.2685 2.00000 98 -9.1205 2.00000 99 -9.0478 2.00000 100 -8.8711 2.00000 101 -8.8626 2.00000 102 -8.6267 2.00000 103 -8.0451 2.00000 104 -7.9070 2.00000 105 -7.8498 2.00000 106 -7.7181 2.00000 107 -7.6836 2.00000 108 -7.6645 2.00000 109 -7.6130 2.00000 110 -7.6015 2.00000 111 -7.5836 2.00000 112 -7.4664 2.00000 113 -7.4503 2.00000 114 -7.4457 2.00000 115 -7.4258 2.00000 116 -7.4009 2.00000 117 -7.3900 2.00000 118 -7.3444 2.00000 119 -7.3003 2.00000 120 -7.2943 2.00000 121 -7.2460 2.00000 122 -7.2344 2.00000 123 -7.1921 2.00000 124 -7.0831 2.00000 125 -7.0153 2.00000 126 -6.9738 2.00000 127 -6.9657 2.00000 128 -6.8885 2.00000 129 -6.8119 2.00000 130 -6.7536 2.00000 131 -6.6404 2.00000 132 -6.6313 2.00000 133 -6.6034 2.00000 134 -6.5669 2.00000 135 -6.5391 2.00000 136 -6.5310 2.00000 137 -6.4250 2.00000 138 -6.3618 2.00000 139 -6.3551 2.00000 140 -6.2322 2.00000 141 -6.2236 2.00000 142 -6.1993 2.00000 143 -6.0979 2.00000 144 -6.0795 2.00000 145 -5.9616 2.00000 146 -5.9218 2.00000 147 -5.7343 2.00000 148 -5.7300 2.00000 149 -5.3595 2.00000 150 -5.2643 2.00000 151 -5.2174 2.00000 152 -5.1398 2.00000 153 -4.9327 2.00000 154 -4.8975 2.00000 155 -4.8082 2.00000 156 -4.7954 2.00000 157 -4.7765 2.00000 158 -4.6793 2.00000 159 -4.6483 2.00000 160 -4.5688 2.00000 161 -4.5276 2.00000 162 -4.5167 2.00000 163 -4.5045 2.00000 164 -4.3666 2.00000 165 -4.3445 2.00000 166 -4.3343 2.00000 167 -4.1592 2.00000 168 -4.1223 2.00000 169 -3.8487 2.00000 170 -3.7447 2.00000 171 -3.7392 2.00000 172 -3.6886 2.00000 173 -3.6371 2.00000 174 -3.6285 2.00000 175 -3.5278 2.00000 176 -3.5072 2.00000 177 -3.5015 2.00000 178 -3.4228 2.00000 179 -3.4090 2.00000 180 -3.4075 2.00000 181 -3.2952 2.00000 182 -3.2696 2.00000 183 -3.2318 2.00000 184 -3.2250 2.00000 185 -3.1974 2.00000 186 -3.1736 2.00000 187 -3.1627 2.00000 188 -3.1526 2.00000 189 -3.1055 2.00000 190 -3.0980 2.00000 191 -3.0756 2.00000 192 -3.0094 2.00000 193 -2.9953 2.00000 194 -2.9398 2.00000 195 -2.9127 2.00000 196 -2.8853 2.00000 197 -2.8657 2.00000 198 -2.8208 2.00000 199 -2.7879 2.00000 200 -2.7389 2.00000 201 -2.7304 2.00000 202 -2.6817 2.00000 203 -2.5821 2.00000 204 -2.5778 2.00000 205 -2.5597 2.00000 206 -2.5458 2.00000 207 -2.5331 2.00000 208 -2.4899 2.00000 209 -2.4312 2.00000 210 -2.3820 2.00000 211 -2.3288 2.00000 212 -2.2729 2.00000 213 -2.2588 2.00000 214 -2.2489 2.00000 215 -2.2023 2.00000 216 -2.2004 2.00000 217 -2.1925 2.00000 218 -2.1133 2.00000 219 -2.0662 2.00000 220 -2.0188 2.00000 221 -1.9711 2.00000 222 -1.9567 2.00000 223 -1.9167 2.00000 224 -1.7867 2.00000 225 -1.7620 2.00000 226 -1.7605 2.00000 227 -1.7581 2.00000 228 -1.6951 2.00000 229 -1.5845 2.00000 230 -1.5608 2.00000 231 -1.5371 2.00000 232 -1.5169 2.00000 233 -1.5167 2.00000 234 -1.4524 2.00000 235 -1.4033 2.00000 236 -1.3921 2.00000 237 -1.3385 2.00000 238 -1.2728 2.00000 239 -1.2673 2.00000 240 -1.2514 2.00000 241 -1.2263 2.00000 242 -1.1948 2.00000 243 -1.1739 2.00000 244 -1.1678 2.00000 245 -1.1283 2.00000 246 -1.1098 2.00000 247 -1.0699 2.00000 248 -1.0658 2.00000 249 -1.0591 2.00000 250 -1.0404 2.00000 251 -1.0097 2.00000 252 -1.0000 2.00000 253 -0.9687 2.00000 254 -0.9560 2.00000 255 -0.9508 2.00000 256 -0.9150 2.00000 257 -0.9077 2.00000 258 -0.8863 2.00000 259 -0.8833 2.00000 260 -0.8782 2.00000 261 -0.8711 2.00000 262 -0.8456 2.00000 263 -0.8352 2.00000 264 -0.8027 2.00000 265 -0.7823 2.00000 266 -0.7783 2.00000 267 -0.7693 2.00000 268 -0.7252 2.00000 269 -0.7138 2.00000 270 -0.7021 2.00000 271 -0.6841 2.00000 272 -0.6783 2.00000 273 -0.6569 2.00000 274 -0.6231 2.00000 275 -0.5894 2.00000 276 -0.5646 2.00000 277 -0.5587 2.00000 278 -0.4984 2.00000 279 -0.3666 2.00000 280 -0.3526 2.00000 281 5.1999 0.00000 282 5.4074 0.00000 283 5.4456 0.00000 284 5.9863 0.00000 285 6.5579 0.00000 286 6.6569 0.00000 287 6.8719 0.00000 288 6.9387 0.00000 289 6.9741 0.00000 290 7.0936 0.00000 291 7.1304 0.00000 292 7.1527 0.00000 293 7.2808 0.00000 294 7.3610 0.00000 295 7.3790 0.00000 296 7.3797 0.00000 297 7.3978 0.00000 298 7.4442 0.00000 299 7.4513 0.00000 300 7.5456 0.00000 301 7.5889 0.00000 302 7.7382 0.00000 303 7.7445 0.00000 304 7.7652 0.00000 305 7.8050 0.00000 306 7.8344 0.00000 307 7.8588 0.00000 308 7.9036 0.00000 309 7.9063 0.00000 310 7.9443 0.00000 311 7.9813 0.00000 312 7.9979 0.00000 313 8.0278 0.00000 314 8.0522 0.00000 315 8.0779 0.00000 316 8.0816 0.00000 317 8.1308 0.00000 318 8.1427 0.00000 319 8.1781 0.00000 320 8.2424 0.00000 321 8.2497 0.00000 322 8.2643 0.00000 323 8.3959 0.00000 324 8.4022 0.00000 325 8.4296 0.00000 326 8.4644 0.00000 327 8.4935 0.00000 328 8.5084 0.00000 329 8.5675 0.00000 330 8.5809 0.00000 331 8.6375 0.00000 332 8.6942 0.00000 333 8.6970 0.00000 334 8.7328 0.00000 335 8.7425 0.00000 336 8.7742 0.00000 337 8.7902 0.00000 338 8.7996 0.00000 339 8.8225 0.00000 340 8.8417 0.00000 341 8.9049 0.00000 342 8.9089 0.00000 343 8.9331 0.00000 344 9.0224 0.00000 345 9.0575 0.00000 346 9.0629 0.00000 347 9.0690 0.00000 348 9.1001 0.00000 349 9.1407 0.00000 350 9.1906 0.00000 351 9.2400 0.00000 352 9.2413 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9723 2.00000 2 -27.9723 2.00000 3 -27.6468 2.00000 4 -27.6467 2.00000 5 -27.5491 2.00000 6 -27.5490 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4570 2.00000 10 -23.4476 2.00000 11 -23.3892 2.00000 12 -23.3861 2.00000 13 -23.1198 2.00000 14 -23.1142 2.00000 15 -23.0594 2.00000 16 -23.0545 2.00000 17 -20.0003 2.00000 18 -19.9684 2.00000 19 -19.9234 2.00000 20 -19.8813 2.00000 21 -19.7629 2.00000 22 -19.7554 2.00000 23 -19.7236 2.00000 24 -19.7230 2.00000 25 -19.6714 2.00000 26 -19.6563 2.00000 27 -19.6253 2.00000 28 -19.6226 2.00000 29 -19.5617 2.00000 30 -19.5566 2.00000 31 -19.5434 2.00000 32 -19.5428 2.00000 33 -19.5252 2.00000 34 -19.4921 2.00000 35 -19.4875 2.00000 36 -19.4811 2.00000 37 -19.2952 2.00000 38 -19.2651 2.00000 39 -19.2186 2.00000 40 -19.2186 2.00000 41 -19.2140 2.00000 42 -19.2024 2.00000 43 -19.1870 2.00000 44 -19.1870 2.00000 45 -19.1726 2.00000 46 -19.1580 2.00000 47 -19.1019 2.00000 48 -19.0980 2.00000 49 -19.0883 2.00000 50 -19.0446 2.00000 51 -18.9667 2.00000 52 -18.9319 2.00000 53 -18.9291 2.00000 54 -18.9222 2.00000 55 -18.8858 2.00000 56 -18.8692 2.00000 57 -18.8673 2.00000 58 -18.8671 2.00000 59 -18.8217 2.00000 60 -18.8020 2.00000 61 -18.7664 2.00000 62 -18.7432 2.00000 63 -13.4302 2.00000 64 -13.4298 2.00000 65 -12.8646 2.00000 66 -12.8596 2.00000 67 -12.7809 2.00000 68 -12.7799 2.00000 69 -12.7224 2.00000 70 -12.7181 2.00000 71 -11.4864 2.00000 72 -11.4858 2.00000 73 -11.4792 2.00000 74 -11.4772 2.00000 75 -11.4507 2.00000 76 -11.4502 2.00000 77 -11.1846 2.00000 78 -11.1798 2.00000 79 -11.1604 2.00000 80 -11.1551 2.00000 81 -11.1528 2.00000 82 -11.1498 2.00000 83 -11.1309 2.00000 84 -11.1250 2.00000 85 -11.0988 2.00000 86 -11.0950 2.00000 87 -11.0692 2.00000 88 -11.0648 2.00000 89 -11.0452 2.00000 90 -11.0417 2.00000 91 -11.0407 2.00000 92 -11.0392 2.00000 93 -11.0303 2.00000 94 -11.0274 2.00000 95 -9.4405 2.00000 96 -9.2513 2.00000 97 -9.2340 2.00000 98 -9.1083 2.00000 99 -9.0513 2.00000 100 -8.9045 2.00000 101 -8.8994 2.00000 102 -8.7399 2.00000 103 -8.0160 2.00000 104 -7.9440 2.00000 105 -7.9013 2.00000 106 -7.7013 2.00000 107 -7.6967 2.00000 108 -7.6689 2.00000 109 -7.6151 2.00000 110 -7.5775 2.00000 111 -7.5731 2.00000 112 -7.4923 2.00000 113 -7.4730 2.00000 114 -7.4468 2.00000 115 -7.4312 2.00000 116 -7.4183 2.00000 117 -7.3814 2.00000 118 -7.3280 2.00000 119 -7.3041 2.00000 120 -7.2988 2.00000 121 -7.2703 2.00000 122 -7.1813 2.00000 123 -7.1542 2.00000 124 -7.0842 2.00000 125 -7.0449 2.00000 126 -6.9389 2.00000 127 -6.9089 2.00000 128 -6.8931 2.00000 129 -6.7497 2.00000 130 -6.7158 2.00000 131 -6.6920 2.00000 132 -6.6479 2.00000 133 -6.5871 2.00000 134 -6.5809 2.00000 135 -6.5534 2.00000 136 -6.5124 2.00000 137 -6.3960 2.00000 138 -6.3444 2.00000 139 -6.2906 2.00000 140 -6.2777 2.00000 141 -6.2692 2.00000 142 -6.1615 2.00000 143 -6.1371 2.00000 144 -6.1317 2.00000 145 -5.9519 2.00000 146 -5.9328 2.00000 147 -5.7478 2.00000 148 -5.7068 2.00000 149 -5.3514 2.00000 150 -5.2758 2.00000 151 -5.1506 2.00000 152 -5.1273 2.00000 153 -4.9723 2.00000 154 -4.8787 2.00000 155 -4.8202 2.00000 156 -4.8186 2.00000 157 -4.7998 2.00000 158 -4.6608 2.00000 159 -4.6305 2.00000 160 -4.5943 2.00000 161 -4.5654 2.00000 162 -4.5415 2.00000 163 -4.4609 2.00000 164 -4.3622 2.00000 165 -4.3170 2.00000 166 -4.2822 2.00000 167 -4.2343 2.00000 168 -4.2081 2.00000 169 -3.8150 2.00000 170 -3.8051 2.00000 171 -3.7676 2.00000 172 -3.6508 2.00000 173 -3.6060 2.00000 174 -3.5688 2.00000 175 -3.4960 2.00000 176 -3.4672 2.00000 177 -3.4093 2.00000 178 -3.3610 2.00000 179 -3.3571 2.00000 180 -3.3160 2.00000 181 -3.3081 2.00000 182 -3.2585 2.00000 183 -3.2121 2.00000 184 -3.2087 2.00000 185 -3.1882 2.00000 186 -3.1868 2.00000 187 -3.1501 2.00000 188 -3.1449 2.00000 189 -3.1239 2.00000 190 -3.1091 2.00000 191 -3.0767 2.00000 192 -3.0547 2.00000 193 -3.0373 2.00000 194 -2.9731 2.00000 195 -2.9475 2.00000 196 -2.9151 2.00000 197 -2.8978 2.00000 198 -2.8698 2.00000 199 -2.8092 2.00000 200 -2.7792 2.00000 201 -2.7407 2.00000 202 -2.6666 2.00000 203 -2.6331 2.00000 204 -2.6152 2.00000 205 -2.6137 2.00000 206 -2.6037 2.00000 207 -2.5386 2.00000 208 -2.5249 2.00000 209 -2.4034 2.00000 210 -2.3915 2.00000 211 -2.3221 2.00000 212 -2.2980 2.00000 213 -2.2413 2.00000 214 -2.2355 2.00000 215 -2.1995 2.00000 216 -2.1906 2.00000 217 -2.1446 2.00000 218 -2.0233 2.00000 219 -2.0072 2.00000 220 -2.0055 2.00000 221 -1.9671 2.00000 222 -1.9471 2.00000 223 -1.8771 2.00000 224 -1.7887 2.00000 225 -1.7527 2.00000 226 -1.7471 2.00000 227 -1.7382 2.00000 228 -1.7308 2.00000 229 -1.5577 2.00000 230 -1.5523 2.00000 231 -1.5346 2.00000 232 -1.5291 2.00000 233 -1.5130 2.00000 234 -1.4768 2.00000 235 -1.4284 2.00000 236 -1.4049 2.00000 237 -1.3267 2.00000 238 -1.3041 2.00000 239 -1.2702 2.00000 240 -1.2261 2.00000 241 -1.1991 2.00000 242 -1.1856 2.00000 243 -1.1733 2.00000 244 -1.1704 2.00000 245 -1.1433 2.00000 246 -1.1036 2.00000 247 -1.0802 2.00000 248 -1.0602 2.00000 249 -1.0375 2.00000 250 -1.0367 2.00000 251 -1.0010 2.00000 252 -0.9936 2.00000 253 -0.9665 2.00000 254 -0.9540 2.00000 255 -0.9403 2.00000 256 -0.9220 2.00000 257 -0.9119 2.00000 258 -0.9049 2.00000 259 -0.8952 2.00000 260 -0.8895 2.00000 261 -0.8648 2.00000 262 -0.8602 2.00000 263 -0.8476 2.00000 264 -0.8252 2.00000 265 -0.8016 2.00000 266 -0.8009 2.00000 267 -0.7547 2.00000 268 -0.7533 2.00000 269 -0.7360 2.00000 270 -0.7187 2.00000 271 -0.7113 2.00000 272 -0.6563 2.00000 273 -0.6552 2.00000 274 -0.6450 2.00000 275 -0.5762 2.00000 276 -0.5737 2.00000 277 -0.5524 2.00000 278 -0.5429 2.00000 279 -0.3655 2.00000 280 -0.3402 2.00000 281 5.2376 0.00000 282 5.4640 0.00000 283 6.2265 0.00000 284 6.2329 0.00000 285 6.3575 0.00000 286 6.4485 0.00000 287 6.5871 0.00000 288 6.7915 0.00000 289 6.8008 0.00000 290 6.8794 0.00000 291 7.0337 0.00000 292 7.0656 0.00000 293 7.1222 0.00000 294 7.1537 0.00000 295 7.2726 0.00000 296 7.3331 0.00000 297 7.3356 0.00000 298 7.3468 0.00000 299 7.3711 0.00000 300 7.6135 0.00000 301 7.6142 0.00000 302 7.6300 0.00000 303 7.7255 0.00000 304 7.7728 0.00000 305 7.7816 0.00000 306 7.8237 0.00000 307 7.8682 0.00000 308 7.9358 0.00000 309 7.9552 0.00000 310 8.0384 0.00000 311 8.0415 0.00000 312 8.0608 0.00000 313 8.0711 0.00000 314 8.0857 0.00000 315 8.1245 0.00000 316 8.1976 0.00000 317 8.2213 0.00000 318 8.2438 0.00000 319 8.2508 0.00000 320 8.2837 0.00000 321 8.3392 0.00000 322 8.3987 0.00000 323 8.4072 0.00000 324 8.4145 0.00000 325 8.4864 0.00000 326 8.5086 0.00000 327 8.5304 0.00000 328 8.5637 0.00000 329 8.5657 0.00000 330 8.5713 0.00000 331 8.5969 0.00000 332 8.7474 0.00000 333 8.7525 0.00000 334 8.7624 0.00000 335 8.7905 0.00000 336 8.7947 0.00000 337 8.8232 0.00000 338 8.8741 0.00000 339 8.8901 0.00000 340 8.9083 0.00000 341 8.9121 0.00000 342 8.9366 0.00000 343 8.9793 0.00000 344 8.9846 0.00000 345 9.0735 0.00000 346 9.0847 0.00000 347 9.1002 0.00000 348 9.1166 0.00000 349 9.1190 0.00000 350 9.1243 0.00000 351 9.2247 0.00000 352 9.2838 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9723 2.00000 2 -27.9723 2.00000 3 -27.6467 2.00000 4 -27.6467 2.00000 5 -27.5490 2.00000 6 -27.5490 2.00000 7 -27.5427 2.00000 8 -27.5427 2.00000 9 -23.4563 2.00000 10 -23.4485 2.00000 11 -23.3901 2.00000 12 -23.3852 2.00000 13 -23.1204 2.00000 14 -23.1137 2.00000 15 -23.0589 2.00000 16 -23.0551 2.00000 17 -20.0002 2.00000 18 -19.9687 2.00000 19 -19.9234 2.00000 20 -19.8818 2.00000 21 -19.7599 2.00000 22 -19.7541 2.00000 23 -19.7266 2.00000 24 -19.7248 2.00000 25 -19.6699 2.00000 26 -19.6568 2.00000 27 -19.6261 2.00000 28 -19.6243 2.00000 29 -19.5592 2.00000 30 -19.5581 2.00000 31 -19.5437 2.00000 32 -19.5435 2.00000 33 -19.5234 2.00000 34 -19.4969 2.00000 35 -19.4845 2.00000 36 -19.4804 2.00000 37 -19.2917 2.00000 38 -19.2682 2.00000 39 -19.2230 2.00000 40 -19.2174 2.00000 41 -19.2125 2.00000 42 -19.2040 2.00000 43 -19.1897 2.00000 44 -19.1842 2.00000 45 -19.1722 2.00000 46 -19.1586 2.00000 47 -19.1033 2.00000 48 -19.0972 2.00000 49 -19.0791 2.00000 50 -19.0506 2.00000 51 -18.9681 2.00000 52 -18.9320 2.00000 53 -18.9283 2.00000 54 -18.9225 2.00000 55 -18.8864 2.00000 56 -18.8687 2.00000 57 -18.8680 2.00000 58 -18.8659 2.00000 59 -18.8219 2.00000 60 -18.8022 2.00000 61 -18.7664 2.00000 62 -18.7434 2.00000 63 -13.4302 2.00000 64 -13.4298 2.00000 65 -12.8624 2.00000 66 -12.8620 2.00000 67 -12.7807 2.00000 68 -12.7801 2.00000 69 -12.7201 2.00000 70 -12.7200 2.00000 71 -11.4864 2.00000 72 -11.4861 2.00000 73 -11.4786 2.00000 74 -11.4778 2.00000 75 -11.4506 2.00000 76 -11.4503 2.00000 77 -11.1826 2.00000 78 -11.1825 2.00000 79 -11.1600 2.00000 80 -11.1596 2.00000 81 -11.1486 2.00000 82 -11.1484 2.00000 83 -11.1292 2.00000 84 -11.1290 2.00000 85 -11.0965 2.00000 86 -11.0965 2.00000 87 -11.0670 2.00000 88 -11.0669 2.00000 89 -11.0437 2.00000 90 -11.0434 2.00000 91 -11.0403 2.00000 92 -11.0401 2.00000 93 -11.0288 2.00000 94 -11.0286 2.00000 95 -9.4411 2.00000 96 -9.2502 2.00000 97 -9.2317 2.00000 98 -9.1011 2.00000 99 -9.0541 2.00000 100 -8.9152 2.00000 101 -8.9002 2.00000 102 -8.7354 2.00000 103 -8.0147 2.00000 104 -7.9468 2.00000 105 -7.8992 2.00000 106 -7.7057 2.00000 107 -7.7035 2.00000 108 -7.6501 2.00000 109 -7.6184 2.00000 110 -7.5725 2.00000 111 -7.5599 2.00000 112 -7.5515 2.00000 113 -7.4869 2.00000 114 -7.4367 2.00000 115 -7.4144 2.00000 116 -7.3814 2.00000 117 -7.3669 2.00000 118 -7.3524 2.00000 119 -7.2957 2.00000 120 -7.2841 2.00000 121 -7.2718 2.00000 122 -7.1865 2.00000 123 -7.1678 2.00000 124 -7.0856 2.00000 125 -7.0591 2.00000 126 -6.9305 2.00000 127 -6.8961 2.00000 128 -6.8911 2.00000 129 -6.7583 2.00000 130 -6.7324 2.00000 131 -6.6941 2.00000 132 -6.6739 2.00000 133 -6.5768 2.00000 134 -6.5515 2.00000 135 -6.5472 2.00000 136 -6.5421 2.00000 137 -6.3787 2.00000 138 -6.3068 2.00000 139 -6.3037 2.00000 140 -6.2966 2.00000 141 -6.2654 2.00000 142 -6.1538 2.00000 143 -6.1481 2.00000 144 -6.1371 2.00000 145 -5.9466 2.00000 146 -5.9363 2.00000 147 -5.7359 2.00000 148 -5.7198 2.00000 149 -5.3260 2.00000 150 -5.2860 2.00000 151 -5.1556 2.00000 152 -5.1482 2.00000 153 -4.9268 2.00000 154 -4.9234 2.00000 155 -4.8345 2.00000 156 -4.8005 2.00000 157 -4.7502 2.00000 158 -4.7234 2.00000 159 -4.5974 2.00000 160 -4.5796 2.00000 161 -4.5772 2.00000 162 -4.5511 2.00000 163 -4.4245 2.00000 164 -4.4149 2.00000 165 -4.3165 2.00000 166 -4.2889 2.00000 167 -4.2385 2.00000 168 -4.2031 2.00000 169 -3.8209 2.00000 170 -3.8082 2.00000 171 -3.7591 2.00000 172 -3.6356 2.00000 173 -3.5947 2.00000 174 -3.5913 2.00000 175 -3.5076 2.00000 176 -3.4524 2.00000 177 -3.3905 2.00000 178 -3.3520 2.00000 179 -3.3519 2.00000 180 -3.3439 2.00000 181 -3.3227 2.00000 182 -3.2449 2.00000 183 -3.2276 2.00000 184 -3.2143 2.00000 185 -3.1947 2.00000 186 -3.1768 2.00000 187 -3.1646 2.00000 188 -3.1273 2.00000 189 -3.1152 2.00000 190 -3.0987 2.00000 191 -3.0740 2.00000 192 -3.0536 2.00000 193 -3.0422 2.00000 194 -2.9485 2.00000 195 -2.9438 2.00000 196 -2.9218 2.00000 197 -2.8819 2.00000 198 -2.8596 2.00000 199 -2.7892 2.00000 200 -2.7832 2.00000 201 -2.7428 2.00000 202 -2.7334 2.00000 203 -2.6354 2.00000 204 -2.6320 2.00000 205 -2.6071 2.00000 206 -2.5823 2.00000 207 -2.5416 2.00000 208 -2.5336 2.00000 209 -2.3974 2.00000 210 -2.3652 2.00000 211 -2.3164 2.00000 212 -2.2952 2.00000 213 -2.2537 2.00000 214 -2.2451 2.00000 215 -2.1876 2.00000 216 -2.1760 2.00000 217 -2.1658 2.00000 218 -2.0395 2.00000 219 -2.0373 2.00000 220 -1.9688 2.00000 221 -1.9649 2.00000 222 -1.9491 2.00000 223 -1.8845 2.00000 224 -1.7849 2.00000 225 -1.7633 2.00000 226 -1.7545 2.00000 227 -1.7446 2.00000 228 -1.7335 2.00000 229 -1.5619 2.00000 230 -1.5444 2.00000 231 -1.5371 2.00000 232 -1.5284 2.00000 233 -1.4872 2.00000 234 -1.4734 2.00000 235 -1.4333 2.00000 236 -1.3965 2.00000 237 -1.3305 2.00000 238 -1.3160 2.00000 239 -1.2684 2.00000 240 -1.2219 2.00000 241 -1.2004 2.00000 242 -1.1868 2.00000 243 -1.1748 2.00000 244 -1.1713 2.00000 245 -1.1244 2.00000 246 -1.1222 2.00000 247 -1.0884 2.00000 248 -1.0463 2.00000 249 -1.0439 2.00000 250 -1.0216 2.00000 251 -1.0017 2.00000 252 -0.9975 2.00000 253 -0.9846 2.00000 254 -0.9794 2.00000 255 -0.9521 2.00000 256 -0.9294 2.00000 257 -0.9017 2.00000 258 -0.8897 2.00000 259 -0.8896 2.00000 260 -0.8760 2.00000 261 -0.8604 2.00000 262 -0.8365 2.00000 263 -0.8196 2.00000 264 -0.8159 2.00000 265 -0.8018 2.00000 266 -0.7914 2.00000 267 -0.7890 2.00000 268 -0.7703 2.00000 269 -0.7261 2.00000 270 -0.7198 2.00000 271 -0.7029 2.00000 272 -0.6826 2.00000 273 -0.6512 2.00000 274 -0.6477 2.00000 275 -0.6068 2.00000 276 -0.5781 2.00000 277 -0.5640 2.00000 278 -0.4905 2.00000 279 -0.3658 2.00000 280 -0.3575 2.00000 281 5.4088 0.00000 282 5.6956 0.00000 283 5.8036 0.00000 284 5.8817 0.00000 285 6.4116 0.00000 286 6.4829 0.00000 287 6.6255 0.00000 288 6.7583 0.00000 289 6.7658 0.00000 290 6.9089 0.00000 291 7.0966 0.00000 292 7.0968 0.00000 293 7.1846 0.00000 294 7.2766 0.00000 295 7.3135 0.00000 296 7.3677 0.00000 297 7.3699 0.00000 298 7.4623 0.00000 299 7.5199 0.00000 300 7.5224 0.00000 301 7.5910 0.00000 302 7.6420 0.00000 303 7.6562 0.00000 304 7.7888 0.00000 305 7.8281 0.00000 306 7.8301 0.00000 307 7.8913 0.00000 308 7.9204 0.00000 309 7.9206 0.00000 310 7.9612 0.00000 311 8.0329 0.00000 312 8.0376 0.00000 313 8.0655 0.00000 314 8.1081 0.00000 315 8.1279 0.00000 316 8.1684 0.00000 317 8.2046 0.00000 318 8.2147 0.00000 319 8.2522 0.00000 320 8.2608 0.00000 321 8.3661 0.00000 322 8.3767 0.00000 323 8.4068 0.00000 324 8.4222 0.00000 325 8.4724 0.00000 326 8.4788 0.00000 327 8.5049 0.00000 328 8.5268 0.00000 329 8.5473 0.00000 330 8.5773 0.00000 331 8.6375 0.00000 332 8.6428 0.00000 333 8.6713 0.00000 334 8.7047 0.00000 335 8.7567 0.00000 336 8.7995 0.00000 337 8.8083 0.00000 338 8.8127 0.00000 339 8.8550 0.00000 340 8.9218 0.00000 341 8.9398 0.00000 342 8.9838 0.00000 343 9.0425 0.00000 344 9.0490 0.00000 345 9.0990 0.00000 346 9.1024 0.00000 347 9.1498 0.00000 348 9.1540 0.00000 349 9.1695 0.00000 350 9.1888 0.00000 351 9.1892 0.00000 352 9.2782 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9723 2.00000 2 -27.9723 2.00000 3 -27.6468 2.00000 4 -27.6467 2.00000 5 -27.5491 2.00000 6 -27.5490 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4554 2.00000 10 -23.4492 2.00000 11 -23.3910 2.00000 12 -23.3844 2.00000 13 -23.1209 2.00000 14 -23.1131 2.00000 15 -23.0583 2.00000 16 -23.0557 2.00000 17 -20.0007 2.00000 18 -19.9680 2.00000 19 -19.9238 2.00000 20 -19.8812 2.00000 21 -19.7568 2.00000 22 -19.7550 2.00000 23 -19.7302 2.00000 24 -19.7257 2.00000 25 -19.6666 2.00000 26 -19.6572 2.00000 27 -19.6263 2.00000 28 -19.6258 2.00000 29 -19.5601 2.00000 30 -19.5576 2.00000 31 -19.5474 2.00000 32 -19.5390 2.00000 33 -19.5225 2.00000 34 -19.5007 2.00000 35 -19.4845 2.00000 36 -19.4778 2.00000 37 -19.2876 2.00000 38 -19.2704 2.00000 39 -19.2287 2.00000 40 -19.2191 2.00000 41 -19.2086 2.00000 42 -19.2051 2.00000 43 -19.1918 2.00000 44 -19.1807 2.00000 45 -19.1724 2.00000 46 -19.1597 2.00000 47 -19.1074 2.00000 48 -19.0874 2.00000 49 -19.0765 2.00000 50 -19.0559 2.00000 51 -18.9677 2.00000 52 -18.9320 2.00000 53 -18.9292 2.00000 54 -18.9230 2.00000 55 -18.8872 2.00000 56 -18.8687 2.00000 57 -18.8676 2.00000 58 -18.8650 2.00000 59 -18.8218 2.00000 60 -18.8023 2.00000 61 -18.7665 2.00000 62 -18.7435 2.00000 63 -13.4306 2.00000 64 -13.4294 2.00000 65 -12.8643 2.00000 66 -12.8600 2.00000 67 -12.7815 2.00000 68 -12.7790 2.00000 69 -12.7223 2.00000 70 -12.7179 2.00000 71 -11.4864 2.00000 72 -11.4862 2.00000 73 -11.4800 2.00000 74 -11.4764 2.00000 75 -11.4505 2.00000 76 -11.4504 2.00000 77 -11.1845 2.00000 78 -11.1800 2.00000 79 -11.1601 2.00000 80 -11.1559 2.00000 81 -11.1534 2.00000 82 -11.1493 2.00000 83 -11.1318 2.00000 84 -11.1244 2.00000 85 -11.0983 2.00000 86 -11.0960 2.00000 87 -11.0696 2.00000 88 -11.0643 2.00000 89 -11.0455 2.00000 90 -11.0414 2.00000 91 -11.0413 2.00000 92 -11.0390 2.00000 93 -11.0303 2.00000 94 -11.0273 2.00000 95 -9.4415 2.00000 96 -9.2481 2.00000 97 -9.2291 2.00000 98 -9.0923 2.00000 99 -9.0612 2.00000 100 -8.9166 2.00000 101 -8.9093 2.00000 102 -8.7304 2.00000 103 -8.0170 2.00000 104 -7.9443 2.00000 105 -7.8979 2.00000 106 -7.7214 2.00000 107 -7.6896 2.00000 108 -7.6589 2.00000 109 -7.6157 2.00000 110 -7.5986 2.00000 111 -7.5648 2.00000 112 -7.4893 2.00000 113 -7.4880 2.00000 114 -7.4394 2.00000 115 -7.4280 2.00000 116 -7.4020 2.00000 117 -7.3760 2.00000 118 -7.3078 2.00000 119 -7.2865 2.00000 120 -7.2864 2.00000 121 -7.2838 2.00000 122 -7.1961 2.00000 123 -7.1759 2.00000 124 -7.1036 2.00000 125 -7.0422 2.00000 126 -6.9199 2.00000 127 -6.8902 2.00000 128 -6.8787 2.00000 129 -6.7804 2.00000 130 -6.7575 2.00000 131 -6.6826 2.00000 132 -6.6361 2.00000 133 -6.6166 2.00000 134 -6.6164 2.00000 135 -6.5223 2.00000 136 -6.5024 2.00000 137 -6.3598 2.00000 138 -6.3073 2.00000 139 -6.3066 2.00000 140 -6.2955 2.00000 141 -6.2642 2.00000 142 -6.1799 2.00000 143 -6.1362 2.00000 144 -6.1297 2.00000 145 -5.9620 2.00000 146 -5.9168 2.00000 147 -5.7351 2.00000 148 -5.7273 2.00000 149 -5.3374 2.00000 150 -5.2292 2.00000 151 -5.1953 2.00000 152 -5.1445 2.00000 153 -4.9475 2.00000 154 -4.9168 2.00000 155 -4.8361 2.00000 156 -4.8008 2.00000 157 -4.7855 2.00000 158 -4.6572 2.00000 159 -4.6140 2.00000 160 -4.5742 2.00000 161 -4.5667 2.00000 162 -4.5578 2.00000 163 -4.4643 2.00000 164 -4.4028 2.00000 165 -4.3109 2.00000 166 -4.2972 2.00000 167 -4.2323 2.00000 168 -4.2101 2.00000 169 -3.8136 2.00000 170 -3.8072 2.00000 171 -3.7729 2.00000 172 -3.6316 2.00000 173 -3.6168 2.00000 174 -3.5661 2.00000 175 -3.4831 2.00000 176 -3.4419 2.00000 177 -3.3834 2.00000 178 -3.3779 2.00000 179 -3.3470 2.00000 180 -3.3403 2.00000 181 -3.3170 2.00000 182 -3.2729 2.00000 183 -3.2312 2.00000 184 -3.2108 2.00000 185 -3.1734 2.00000 186 -3.1670 2.00000 187 -3.1615 2.00000 188 -3.1259 2.00000 189 -3.1101 2.00000 190 -3.0960 2.00000 191 -3.0827 2.00000 192 -3.0473 2.00000 193 -3.0410 2.00000 194 -2.9780 2.00000 195 -2.9542 2.00000 196 -2.9442 2.00000 197 -2.8790 2.00000 198 -2.8307 2.00000 199 -2.8027 2.00000 200 -2.7701 2.00000 201 -2.7345 2.00000 202 -2.7196 2.00000 203 -2.6372 2.00000 204 -2.6328 2.00000 205 -2.6154 2.00000 206 -2.5693 2.00000 207 -2.5375 2.00000 208 -2.5255 2.00000 209 -2.4344 2.00000 210 -2.3522 2.00000 211 -2.3071 2.00000 212 -2.2930 2.00000 213 -2.2653 2.00000 214 -2.2414 2.00000 215 -2.1935 2.00000 216 -2.1663 2.00000 217 -2.1647 2.00000 218 -2.0517 2.00000 219 -2.0002 2.00000 220 -1.9973 2.00000 221 -1.9650 2.00000 222 -1.9632 2.00000 223 -1.8878 2.00000 224 -1.7823 2.00000 225 -1.7798 2.00000 226 -1.7573 2.00000 227 -1.7478 2.00000 228 -1.7331 2.00000 229 -1.5580 2.00000 230 -1.5436 2.00000 231 -1.5344 2.00000 232 -1.5266 2.00000 233 -1.4745 2.00000 234 -1.4715 2.00000 235 -1.4246 2.00000 236 -1.3935 2.00000 237 -1.3332 2.00000 238 -1.3046 2.00000 239 -1.2583 2.00000 240 -1.2567 2.00000 241 -1.2148 2.00000 242 -1.2065 2.00000 243 -1.1750 2.00000 244 -1.1726 2.00000 245 -1.1445 2.00000 246 -1.1264 2.00000 247 -1.0676 2.00000 248 -1.0586 2.00000 249 -1.0386 2.00000 250 -1.0125 2.00000 251 -0.9999 2.00000 252 -0.9992 2.00000 253 -0.9545 2.00000 254 -0.9459 2.00000 255 -0.9237 2.00000 256 -0.9171 2.00000 257 -0.9169 2.00000 258 -0.9148 2.00000 259 -0.8920 2.00000 260 -0.8637 2.00000 261 -0.8617 2.00000 262 -0.8540 2.00000 263 -0.8527 2.00000 264 -0.8246 2.00000 265 -0.8131 2.00000 266 -0.7866 2.00000 267 -0.7585 2.00000 268 -0.7499 2.00000 269 -0.7262 2.00000 270 -0.7239 2.00000 271 -0.7038 2.00000 272 -0.6743 2.00000 273 -0.6541 2.00000 274 -0.6493 2.00000 275 -0.6258 2.00000 276 -0.5973 2.00000 277 -0.5559 2.00000 278 -0.4934 2.00000 279 -0.3571 2.00000 280 -0.3548 2.00000 281 5.4959 0.00000 282 5.7205 0.00000 283 5.9561 0.00000 284 5.9980 0.00000 285 6.0560 0.00000 286 6.2241 0.00000 287 6.3715 0.00000 288 6.7124 0.00000 289 7.0030 0.00000 290 7.0144 0.00000 291 7.1735 0.00000 292 7.2189 0.00000 293 7.2454 0.00000 294 7.3070 0.00000 295 7.3378 0.00000 296 7.3800 0.00000 297 7.4037 0.00000 298 7.4067 0.00000 299 7.4595 0.00000 300 7.5794 0.00000 301 7.6159 0.00000 302 7.6568 0.00000 303 7.7705 0.00000 304 7.7824 0.00000 305 7.7862 0.00000 306 7.8503 0.00000 307 7.8858 0.00000 308 7.8898 0.00000 309 7.9113 0.00000 310 7.9876 0.00000 311 8.0023 0.00000 312 8.0591 0.00000 313 8.0779 0.00000 314 8.1269 0.00000 315 8.1325 0.00000 316 8.1496 0.00000 317 8.1602 0.00000 318 8.2287 0.00000 319 8.2382 0.00000 320 8.2742 0.00000 321 8.2965 0.00000 322 8.3385 0.00000 323 8.3855 0.00000 324 8.3862 0.00000 325 8.4170 0.00000 326 8.4311 0.00000 327 8.4662 0.00000 328 8.5449 0.00000 329 8.5682 0.00000 330 8.6048 0.00000 331 8.6163 0.00000 332 8.6621 0.00000 333 8.7112 0.00000 334 8.7668 0.00000 335 8.7750 0.00000 336 8.7938 0.00000 337 8.7976 0.00000 338 8.8571 0.00000 339 8.8765 0.00000 340 8.9004 0.00000 341 8.9124 0.00000 342 8.9131 0.00000 343 8.9265 0.00000 344 9.0490 0.00000 345 9.0588 0.00000 346 9.1043 0.00000 347 9.1702 0.00000 348 9.2118 0.00000 349 9.2316 0.00000 350 9.2404 0.00000 351 9.2636 0.00000 352 9.2641 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.155 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.155 -2.163 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.722 0.000 -0.000 -16.476 0.000 -0.000 -0.001 -0.001 0.000 -16.725 0.001 0.000 -16.479 0.001 -0.001 -0.001 -0.000 0.001 -16.724 -0.000 0.001 -16.478 0.000 0.000 -16.476 0.000 -0.000 -16.227 0.000 -0.000 -0.001 -0.001 0.000 -16.479 0.001 0.000 -16.230 0.001 -0.001 -0.001 -0.000 0.001 -16.478 -0.000 0.001 -16.229 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.225 0.000 0.086 0.012 0.000 -0.075 0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.410 0.000 0.000 -1.382 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.018 0.086 0.000 3.235 0.003 0.000 -1.243 0.007 0.000 0.000 0.033 -0.013 -0.005 -0.025 0.012 0.000 0.003 3.334 0.000 0.007 -1.325 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.382 0.000 0.000 1.364 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.075 0.000 -1.243 0.007 0.000 1.260 -0.017 0.000 0.000 -0.027 0.014 0.004 0.025 0.001 0.000 0.007 -1.325 0.000 -0.017 1.326 0.000 0.000 0.014 0.008 0.013 0.000 0.000 0.036 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998400 Edisp (eV): -12.72636 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.18865 1161.18865 1161.18865 Ewald -5430.38779 -8342.11751 -7294.44202 0.00000 -0.00000 406.12324 Hartree 5821.33612 3864.82305 4332.39954 -0.00000 -0.00000 271.32956 E(xc) -2509.63972 -2514.20345 -2510.86209 0.00014 0.00002 1.26290 Local -8679.92333 -4023.09884 -5333.74351 0.00178 0.00001 -653.98668 n-local -688.09867 -696.70556 -688.26884 -0.01452 -0.00025 -1.94986 augment 157.05062 170.42551 156.17195 -0.00171 0.00011 -0.65848 Kinetic 10181.31000 10394.56184 10191.23051 0.06266 0.00117 -22.39715 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83821 -14.93597 -13.58878 -0.00000 0.00000 0.35422 ------------------------------------------------------------------------------------- Total -1.00233 -0.06228 0.08542 0.00000 0.00000 0.07775 in kB -1.07993 -0.06710 0.09203 0.00000 0.00000 0.08377 external pressure = -0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.04 direct lattice vectors reciprocal lattice vectors 19.742620119 0.000000000 -0.109908539 0.050677733 -0.062545932 0.004651482 9.871310059 7.994125080 -0.054954270 0.000000000 0.125091863 0.000000000 -0.865252299 0.000000000 9.426893694 0.000590854 0.000000000 0.106133714 length of vectors 19.742926050 12.702433548 9.466519226 0.080634127 0.125091863 0.106135358 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.104E-04 0.488E+02 0.126E+03 0.164E-10 -.493E+02 0.568E+00 0.000E+00 0.500E+00 -.448E-03 -.422E-06 0.554E-03 0.127E+03 -.104E-04 -.488E+02 -.126E+03 -.290E-11 0.493E+02 -.568E+00 0.000E+00 -.500E+00 0.448E-03 0.422E-06 -.554E-03 -.133E+03 0.213E-05 0.597E+02 0.133E+03 -.133E-10 -.599E+02 0.647E+00 0.000E+00 0.163E+00 0.372E-02 0.327E-06 -.204E-02 0.133E+03 -.213E-05 -.597E+02 -.133E+03 0.126E-10 0.599E+02 -.647E+00 0.000E+00 -.163E+00 -.372E-02 -.327E-06 0.204E-02 -.346E+02 -.768E+02 -.648E+02 0.341E+02 0.761E+02 0.654E+02 0.480E+00 0.581E+00 -.441E+00 0.200E-03 -.466E-03 0.444E-03 0.346E+02 -.768E+02 0.648E+02 -.341E+02 0.761E+02 -.654E+02 -.480E+00 0.581E+00 0.441E+00 -.200E-03 -.465E-03 -.444E-03 0.346E+02 0.768E+02 0.648E+02 -.341E+02 -.761E+02 -.654E+02 -.480E+00 -.581E+00 0.441E+00 -.200E-03 0.466E-03 -.444E-03 -.346E+02 0.768E+02 -.648E+02 0.341E+02 -.761E+02 0.654E+02 0.480E+00 -.581E+00 -.441E+00 0.200E-03 0.465E-03 0.444E-03 -.700E-12 -.503E-13 -.217E-11 0.234E-11 -.735E-11 -.247E-11 -.884E-28 0.000E+00 -.202E-27 0.124E-11 -.450E-12 0.169E-11 0.328E-13 0.893E-13 0.285E-13 0.129E-12 -.252E-12 -.571E-12 -.631E-29 0.000E+00 -.101E-27 0.111E-11 0.503E-12 0.305E-11 -.656E-13 -.105E-13 -.193E-13 0.289E-11 -.454E-11 -.534E-11 -.316E-28 0.000E+00 -.505E-28 -.750E-12 -.248E-12 -.522E-12 -.468E-12 -.350E-12 0.188E-11 0.144E-12 0.387E-12 0.172E-12 0.379E-28 0.000E+00 0.000E+00 -.187E-11 0.479E-12 0.917E-12 -.150E+01 0.118E+01 0.270E+01 0.145E+01 -.103E+01 -.310E+01 0.535E-01 -.126E+00 0.415E+00 0.202E-03 0.371E-03 0.455E-03 0.150E+01 0.118E+01 -.270E+01 -.145E+01 -.103E+01 0.310E+01 -.535E-01 -.126E+00 -.415E+00 -.202E-03 0.371E-03 -.455E-03 0.150E+01 -.118E+01 -.270E+01 -.145E+01 0.103E+01 0.310E+01 -.535E-01 0.126E+00 -.415E+00 -.202E-03 -.371E-03 -.455E-03 -.150E+01 -.118E+01 0.270E+01 0.145E+01 0.103E+01 -.310E+01 0.535E-01 0.126E+00 0.415E+00 0.202E-03 -.371E-03 0.455E-03 -.554E+02 -.695E+00 -.308E+01 0.543E+02 -.104E+01 0.382E+01 0.112E+01 0.179E+01 -.793E+00 0.790E-03 0.574E-03 -.102E-02 0.554E+02 -.695E+00 0.308E+01 -.543E+02 -.104E+01 -.382E+01 -.112E+01 0.179E+01 0.793E+00 -.789E-03 0.574E-03 0.102E-02 0.554E+02 0.695E+00 0.308E+01 -.543E+02 0.104E+01 -.382E+01 -.112E+01 -.179E+01 0.793E+00 -.790E-03 -.574E-03 0.102E-02 -.554E+02 0.695E+00 -.308E+01 0.543E+02 0.104E+01 0.382E+01 0.112E+01 -.179E+01 -.793E+00 0.789E-03 -.574E-03 -.102E-02 0.482E+02 0.228E+01 0.104E+02 -.507E+02 -.103E+01 -.103E+02 0.244E+01 -.124E+01 -.141E+00 -.372E-02 0.111E-02 -.151E-03 -.482E+02 0.228E+01 -.104E+02 0.507E+02 -.103E+01 0.103E+02 -.244E+01 -.124E+01 0.141E+00 0.372E-02 0.111E-02 0.151E-03 -.482E+02 -.228E+01 -.104E+02 0.507E+02 0.103E+01 0.103E+02 -.244E+01 0.124E+01 0.141E+00 0.372E-02 -.111E-02 0.151E-03 0.482E+02 -.228E+01 0.104E+02 -.507E+02 0.103E+01 -.103E+02 0.244E+01 0.124E+01 -.141E+00 -.372E-02 -.111E-02 -.151E-03 0.118E+02 -.488E-05 -.546E+02 -.122E+02 -.524E-11 0.548E+02 0.404E+00 -.542E-19 -.218E+00 0.466E-02 0.594E-06 -.659E-02 -.118E+02 0.488E-05 0.546E+02 0.122E+02 0.684E-11 -.548E+02 -.404E+00 0.542E-19 0.218E+00 -.466E-02 -.594E-06 0.659E-02 0.328E+02 0.343E-06 0.731E+02 -.334E+02 -.217E-10 -.736E+02 0.598E+00 0.000E+00 0.562E+00 0.251E-02 0.401E-06 -.801E-02 -.328E+02 -.343E-06 -.731E+02 0.334E+02 0.178E-10 0.736E+02 -.598E+00 0.000E+00 -.562E+00 -.251E-02 -.401E-06 0.801E-02 0.191E+02 -.786E+02 0.296E+02 -.194E+02 0.788E+02 -.300E+02 0.303E+00 -.124E+00 0.304E+00 0.134E-02 -.430E-02 0.408E-02 -.191E+02 -.786E+02 -.296E+02 0.194E+02 0.788E+02 0.300E+02 -.303E+00 -.124E+00 -.304E+00 -.134E-02 -.430E-02 -.408E-02 -.191E+02 0.786E+02 -.296E+02 0.194E+02 -.788E+02 0.300E+02 -.303E+00 0.124E+00 -.304E+00 -.134E-02 0.430E-02 -.408E-02 0.191E+02 0.786E+02 0.296E+02 -.194E+02 -.788E+02 -.300E+02 0.303E+00 0.124E+00 0.304E+00 0.134E-02 0.430E-02 0.408E-02 0.249E+02 -.217E+03 0.963E+02 -.348E+02 0.253E+03 -.116E+03 0.100E+02 -.357E+02 0.196E+02 0.121E-01 -.409E-03 0.113E-02 -.249E+02 -.217E+03 -.963E+02 0.348E+02 0.253E+03 0.116E+03 -.100E+02 -.357E+02 -.196E+02 -.121E-01 -.408E-03 -.113E-02 -.249E+02 0.217E+03 -.963E+02 0.348E+02 -.253E+03 0.116E+03 -.100E+02 0.357E+02 -.196E+02 -.121E-01 0.409E-03 -.113E-02 0.249E+02 0.217E+03 0.963E+02 -.348E+02 -.253E+03 -.116E+03 0.100E+02 0.357E+02 0.196E+02 0.121E-01 0.408E-03 0.113E-02 0.726E+01 0.225E+03 0.112E+03 -.159E+02 -.261E+03 -.134E+03 0.865E+01 0.362E+02 0.219E+02 0.515E-02 0.455E-02 -.258E-02 -.726E+01 0.225E+03 -.112E+03 0.159E+02 -.261E+03 0.134E+03 -.865E+01 0.362E+02 -.219E+02 -.515E-02 0.455E-02 0.258E-02 -.726E+01 -.225E+03 -.112E+03 0.159E+02 0.261E+03 0.134E+03 -.865E+01 -.362E+02 -.219E+02 -.515E-02 -.455E-02 0.258E-02 0.726E+01 -.225E+03 0.112E+03 -.159E+02 0.261E+03 -.134E+03 0.865E+01 -.362E+02 0.219E+02 0.515E-02 -.455E-02 -.258E-02 0.360E+02 0.403E+01 -.234E+03 -.505E+02 -.495E+01 0.275E+03 0.146E+02 0.910E+00 -.415E+02 0.613E-02 0.539E-05 -.792E-02 -.360E+02 0.403E+01 0.234E+03 0.505E+02 -.495E+01 -.275E+03 -.146E+02 0.910E+00 0.415E+02 -.613E-02 0.536E-05 0.792E-02 -.360E+02 -.403E+01 0.234E+03 0.505E+02 0.495E+01 -.275E+03 -.146E+02 -.910E+00 0.415E+02 -.613E-02 -.539E-05 0.792E-02 0.360E+02 -.403E+01 -.234E+03 -.505E+02 0.495E+01 0.275E+03 0.146E+02 -.910E+00 -.415E+02 0.613E-02 -.536E-05 -.792E-02 -.111E+02 -.201E+03 0.106E+03 0.257E+01 0.235E+03 -.123E+03 0.859E+01 -.339E+02 0.176E+02 0.132E-02 0.286E-02 -.492E-02 0.111E+02 -.201E+03 -.106E+03 -.257E+01 0.235E+03 0.123E+03 -.859E+01 -.339E+02 -.176E+02 -.132E-02 0.286E-02 0.492E-02 0.111E+02 0.201E+03 -.106E+03 -.257E+01 -.235E+03 0.123E+03 -.859E+01 0.339E+02 -.176E+02 -.132E-02 -.286E-02 0.492E-02 -.111E+02 0.201E+03 0.106E+03 0.257E+01 -.235E+03 -.123E+03 0.859E+01 0.339E+02 0.176E+02 0.132E-02 -.286E-02 -.492E-02 0.139E+02 0.194E+03 0.108E+03 -.246E+02 -.227E+03 -.125E+03 0.108E+02 0.324E+02 0.176E+02 0.255E-02 0.164E-02 0.339E-02 -.139E+02 0.194E+03 -.108E+03 0.246E+02 -.227E+03 0.125E+03 -.108E+02 0.324E+02 -.176E+02 -.254E-02 0.164E-02 -.339E-02 -.139E+02 -.194E+03 -.108E+03 0.246E+02 0.227E+03 0.125E+03 -.108E+02 -.324E+02 -.176E+02 -.255E-02 -.164E-02 -.339E-02 0.139E+02 -.194E+03 0.108E+03 -.246E+02 0.227E+03 -.125E+03 0.108E+02 -.324E+02 0.176E+02 0.254E-02 -.164E-02 0.339E-02 0.286E+02 -.249E+01 -.219E+03 -.410E+02 0.334E+01 0.258E+03 0.125E+02 -.853E+00 -.389E+02 0.482E-02 -.421E-04 0.424E-03 -.286E+02 -.249E+01 0.219E+03 0.410E+02 0.334E+01 -.258E+03 -.125E+02 -.853E+00 0.389E+02 -.482E-02 -.422E-04 -.424E-03 -.286E+02 0.249E+01 0.219E+03 0.410E+02 -.334E+01 -.258E+03 -.125E+02 0.853E+00 0.389E+02 -.482E-02 0.421E-04 -.424E-03 0.286E+02 0.249E+01 -.219E+03 -.410E+02 -.334E+01 0.258E+03 0.125E+02 0.853E+00 -.389E+02 0.482E-02 0.422E-04 0.424E-03 -.245E+03 -.500E+02 -.110E+02 0.285E+03 0.567E+02 0.149E+02 -.404E+02 -.665E+01 -.389E+01 0.674E-02 0.193E-02 -.305E-02 0.245E+03 -.500E+02 0.110E+02 -.285E+03 0.567E+02 -.149E+02 0.404E+02 -.665E+01 0.389E+01 -.674E-02 0.194E-02 0.305E-02 0.245E+03 0.500E+02 0.110E+02 -.285E+03 -.567E+02 -.149E+02 0.404E+02 0.665E+01 0.389E+01 -.674E-02 -.193E-02 0.305E-02 -.245E+03 0.500E+02 -.110E+02 0.285E+03 -.567E+02 0.149E+02 -.404E+02 0.665E+01 -.389E+01 0.674E-02 -.194E-02 -.305E-02 -.272E+03 0.181E+02 -.858E+00 0.319E+03 -.195E+02 0.169E+01 -.471E+02 0.148E+01 -.862E+00 -.156E-02 0.538E-03 -.322E-02 0.272E+03 0.181E+02 0.858E+00 -.319E+03 -.195E+02 -.169E+01 0.471E+02 0.148E+01 0.862E+00 0.156E-02 0.537E-03 0.322E-02 0.272E+03 -.181E+02 0.858E+00 -.319E+03 0.195E+02 -.169E+01 0.471E+02 -.148E+01 0.862E+00 0.156E-02 -.538E-03 0.322E-02 -.272E+03 -.181E+02 -.858E+00 0.319E+03 0.195E+02 0.169E+01 -.471E+02 -.148E+01 -.862E+00 -.156E-02 -.537E-03 -.322E-02 -.789E+01 -.503E-06 -.116E+03 -.598E+01 -.693E-11 0.836E+02 0.139E+02 0.000E+00 0.327E+02 0.588E-02 -.308E-06 0.277E-05 0.789E+01 0.503E-06 0.116E+03 0.598E+01 0.453E-11 -.836E+02 -.139E+02 0.000E+00 -.327E+02 -.588E-02 0.308E-06 -.277E-05 -.595E+00 0.284E-05 -.105E+03 -.320E+01 -.377E-11 0.725E+02 0.383E+01 0.271E-19 0.330E+02 -.716E-02 0.590E-08 -.585E-02 0.595E+00 -.284E-05 0.105E+03 0.320E+01 -.352E-11 -.725E+02 -.383E+01 -.271E-19 -.330E+02 0.716E-02 -.590E-08 0.585E-02 0.226E+02 0.525E+02 -.700E+00 -.282E+02 -.199E+02 -.848E+01 0.574E+01 -.325E+02 0.922E+01 -.190E-01 0.284E-02 -.723E-02 -.226E+02 0.525E+02 0.700E+00 0.282E+02 -.199E+02 0.848E+01 -.574E+01 -.325E+02 -.922E+01 0.190E-01 0.284E-02 0.723E-02 -.226E+02 -.525E+02 0.700E+00 0.282E+02 0.199E+02 0.848E+01 -.574E+01 0.325E+02 -.922E+01 0.190E-01 -.284E-02 0.723E-02 0.226E+02 -.525E+02 -.700E+00 -.282E+02 0.199E+02 -.848E+01 0.574E+01 0.325E+02 0.922E+01 -.190E-01 -.284E-02 -.723E-02 0.196E+02 -.108E+03 0.144E+03 -.558E+02 0.102E+03 -.161E+03 0.362E+02 0.613E+01 0.168E+02 -.356E-02 -.481E-02 0.424E-02 -.196E+02 -.108E+03 -.144E+03 0.558E+02 0.102E+03 0.161E+03 -.362E+02 0.613E+01 -.168E+02 0.356E-02 -.481E-02 -.424E-02 -.196E+02 0.108E+03 -.144E+03 0.558E+02 -.102E+03 0.161E+03 -.362E+02 -.613E+01 -.168E+02 0.356E-02 0.481E-02 -.424E-02 0.196E+02 0.108E+03 0.144E+03 -.558E+02 -.102E+03 -.161E+03 0.362E+02 -.613E+01 0.168E+02 -.356E-02 0.481E-02 0.424E-02 0.240E+02 0.112E+03 0.895E+02 -.614E+02 -.101E+03 -.893E+02 0.374E+02 -.113E+02 -.251E+00 0.200E-02 -.500E-03 0.113E-01 -.240E+02 0.112E+03 -.895E+02 0.614E+02 -.101E+03 0.893E+02 -.374E+02 -.113E+02 0.251E+00 -.200E-02 -.500E-03 -.113E-01 -.240E+02 -.112E+03 -.895E+02 0.614E+02 0.101E+03 0.893E+02 -.374E+02 0.113E+02 0.251E+00 -.200E-02 0.500E-03 -.113E-01 0.240E+02 -.112E+03 0.895E+02 -.614E+02 0.101E+03 -.893E+02 0.374E+02 0.113E+02 -.251E+00 0.200E-02 0.500E-03 0.113E-01 -.186E+02 0.338E+02 -.284E+02 0.398E+02 -.116E+02 0.412E+02 -.211E+02 -.222E+02 -.128E+02 0.594E-02 0.408E-02 -.687E-02 0.186E+02 0.338E+02 0.284E+02 -.398E+02 -.116E+02 -.412E+02 0.211E+02 -.222E+02 0.128E+02 -.594E-02 0.408E-02 0.687E-02 0.186E+02 -.338E+02 0.284E+02 -.398E+02 0.116E+02 -.412E+02 0.211E+02 0.222E+02 0.128E+02 -.594E-02 -.408E-02 0.687E-02 -.186E+02 -.338E+02 -.284E+02 0.398E+02 0.116E+02 0.412E+02 -.211E+02 0.222E+02 -.128E+02 0.594E-02 -.408E-02 -.687E-02 0.359E+02 -.911E-05 -.485E+02 -.642E+02 0.651E-11 0.259E+02 0.284E+02 0.000E+00 0.226E+02 -.240E-02 0.563E-08 0.127E-01 -.359E+02 0.911E-05 0.485E+02 0.642E+02 -.434E-11 -.259E+02 -.284E+02 0.000E+00 -.226E+02 0.240E-02 -.564E-08 -.127E-01 -.722E+02 -.644E-05 -.363E+02 0.800E+02 -.110E-11 0.378E+02 -.782E+01 -.424E-21 -.146E+01 0.471E-03 -.689E-07 -.153E-03 0.722E+02 0.644E-05 0.363E+02 -.800E+02 0.451E-12 -.378E+02 0.782E+01 0.424E-21 0.146E+01 -.471E-03 0.689E-07 0.153E-03 0.318E+02 0.352E-06 -.917E+02 -.358E+02 -.195E-11 0.992E+02 0.402E+01 0.339E-20 -.745E+01 0.480E-03 -.851E-07 0.566E-03 -.318E+02 -.352E-06 0.917E+02 0.358E+02 0.164E-11 -.992E+02 -.402E+01 -.339E-20 0.745E+01 -.480E-03 0.851E-07 -.566E-03 -.529E+02 0.830E-06 -.387E+02 0.596E+02 0.355E-12 0.416E+02 -.671E+01 0.847E-21 -.289E+01 -.160E-03 -.108E-07 -.656E-04 0.529E+02 -.830E-06 0.387E+02 -.596E+02 -.425E-12 -.416E+02 0.671E+01 -.847E-21 0.289E+01 0.160E-03 0.108E-07 0.656E-04 0.487E+02 0.139E-05 -.880E+02 -.540E+02 -.572E-12 0.946E+02 0.525E+01 0.847E-21 -.659E+01 -.276E-03 0.897E-07 -.889E-03 -.487E+02 -.139E-05 0.880E+02 0.540E+02 0.303E-13 -.946E+02 -.525E+01 -.847E-21 0.659E+01 0.276E-03 -.897E-07 0.889E-03 -.366E+02 0.277E+02 -.476E+02 0.410E+02 -.297E+02 0.527E+02 -.445E+01 0.197E+01 -.507E+01 -.180E-03 -.368E-05 0.230E-03 0.366E+02 0.277E+02 0.476E+02 -.410E+02 -.297E+02 -.527E+02 0.445E+01 0.197E+01 0.507E+01 0.180E-03 -.389E-05 -.230E-03 0.366E+02 -.277E+02 0.476E+02 -.410E+02 0.297E+02 -.527E+02 0.445E+01 -.197E+01 0.507E+01 0.180E-03 0.368E-05 -.230E-03 -.366E+02 -.277E+02 -.476E+02 0.410E+02 0.297E+02 0.527E+02 -.445E+01 -.197E+01 -.507E+01 -.180E-03 0.389E-05 0.230E-03 0.397E+02 0.658E+02 0.204E+02 -.438E+02 -.721E+02 -.224E+02 0.410E+01 0.616E+01 0.197E+01 -.189E-03 0.102E-02 -.251E-03 -.397E+02 0.658E+02 -.204E+02 0.438E+02 -.721E+02 0.224E+02 -.410E+01 0.616E+01 -.197E+01 0.189E-03 0.102E-02 0.250E-03 -.397E+02 -.658E+02 -.204E+02 0.438E+02 0.721E+02 0.224E+02 -.410E+01 -.616E+01 -.197E+01 0.189E-03 -.102E-02 0.251E-03 0.397E+02 -.658E+02 0.204E+02 -.438E+02 0.721E+02 -.224E+02 0.410E+01 -.616E+01 0.197E+01 -.189E-03 -.102E-02 -.250E-03 -.616E+02 -.177E+02 0.476E+02 0.685E+02 0.172E+02 -.515E+02 -.687E+01 0.507E+00 0.386E+01 0.849E-06 -.513E-03 0.193E-03 0.616E+02 -.177E+02 -.476E+02 -.685E+02 0.172E+02 0.515E+02 0.687E+01 0.507E+00 -.386E+01 -.566E-06 -.513E-03 -.193E-03 0.616E+02 0.177E+02 -.476E+02 -.685E+02 -.172E+02 0.515E+02 0.687E+01 -.507E+00 -.386E+01 -.849E-06 0.513E-03 -.193E-03 -.616E+02 0.177E+02 0.476E+02 0.685E+02 -.172E+02 -.515E+02 -.687E+01 -.507E+00 0.386E+01 0.566E-06 0.513E-03 0.193E-03 -.223E+02 -.460E+02 -.243E+02 0.239E+02 0.496E+02 0.311E+02 -.162E+01 -.359E+01 -.679E+01 0.990E-04 -.115E-03 0.591E-03 0.223E+02 -.460E+02 0.243E+02 -.239E+02 0.496E+02 -.311E+02 0.162E+01 -.359E+01 0.679E+01 -.990E-04 -.115E-03 -.591E-03 0.223E+02 0.460E+02 0.243E+02 -.239E+02 -.496E+02 -.311E+02 0.162E+01 0.359E+01 0.679E+01 -.990E-04 0.115E-03 -.591E-03 -.223E+02 0.460E+02 -.243E+02 0.239E+02 -.496E+02 0.311E+02 -.162E+01 0.359E+01 -.679E+01 0.990E-04 0.115E-03 0.591E-03 -.489E+02 0.234E+02 0.643E+02 0.540E+02 -.230E+02 -.710E+02 -.510E+01 -.408E+00 0.662E+01 0.107E-02 -.715E-04 0.311E-03 0.489E+02 0.234E+02 -.643E+02 -.540E+02 -.230E+02 0.710E+02 0.510E+01 -.408E+00 -.662E+01 -.107E-02 -.715E-04 -.311E-03 0.489E+02 -.234E+02 -.643E+02 -.540E+02 0.230E+02 0.710E+02 0.510E+01 0.408E+00 -.662E+01 -.107E-02 0.715E-04 -.311E-03 -.489E+02 -.234E+02 0.643E+02 0.540E+02 0.230E+02 -.710E+02 -.510E+01 0.408E+00 0.662E+01 0.107E-02 0.715E-04 0.311E-03 -.362E+02 0.549E+02 -.238E+02 0.396E+02 -.594E+02 0.296E+02 -.337E+01 0.453E+01 -.584E+01 -.832E-04 0.347E-03 0.687E-04 0.362E+02 0.549E+02 0.238E+02 -.396E+02 -.594E+02 -.296E+02 0.337E+01 0.453E+01 0.584E+01 0.830E-04 0.347E-03 -.687E-04 0.362E+02 -.549E+02 0.238E+02 -.396E+02 0.594E+02 -.296E+02 0.337E+01 -.453E+01 0.584E+01 0.832E-04 -.347E-03 -.687E-04 -.362E+02 -.549E+02 -.238E+02 0.396E+02 0.594E+02 0.296E+02 -.337E+01 -.453E+01 -.584E+01 -.830E-04 -.347E-03 0.687E-04 -.293E+01 0.800E+02 -.287E+01 0.365E+01 -.877E+02 0.226E+01 -.746E+00 0.765E+01 0.610E+00 0.441E-03 0.104E-03 -.431E-03 0.293E+01 0.800E+02 0.287E+01 -.365E+01 -.877E+02 -.226E+01 0.746E+00 0.765E+01 -.610E+00 -.441E-03 0.104E-03 0.431E-03 0.293E+01 -.800E+02 0.287E+01 -.365E+01 0.877E+02 -.226E+01 0.746E+00 -.765E+01 -.610E+00 -.441E-03 -.104E-03 0.431E-03 -.293E+01 -.800E+02 -.287E+01 0.365E+01 0.877E+02 0.226E+01 -.746E+00 -.765E+01 0.610E+00 0.441E-03 -.104E-03 -.431E-03 0.453E+02 -.100E+02 0.208E+02 -.521E+02 0.117E+02 -.245E+02 0.673E+01 -.173E+01 0.376E+01 0.348E-03 0.629E-03 -.260E-03 -.453E+02 -.100E+02 -.208E+02 0.521E+02 0.117E+02 0.245E+02 -.673E+01 -.173E+01 -.376E+01 -.348E-03 0.629E-03 0.260E-03 -.453E+02 0.100E+02 -.208E+02 0.521E+02 -.117E+02 0.245E+02 -.673E+01 0.173E+01 -.376E+01 -.348E-03 -.629E-03 0.260E-03 0.453E+02 0.100E+02 0.208E+02 -.521E+02 -.117E+02 -.245E+02 0.673E+01 0.173E+01 0.376E+01 0.348E-03 -.629E-03 -.260E-03 -.588E+02 -.563E-05 0.160E+02 0.658E+02 0.150E-11 -.184E+02 -.701E+01 0.000E+00 0.243E+01 0.823E-03 -.775E-07 0.439E-03 0.588E+02 0.563E-05 -.160E+02 -.658E+02 -.933E-12 0.184E+02 0.701E+01 0.000E+00 -.243E+01 -.823E-03 0.775E-07 -.439E-03 0.129E+02 -.978E-06 -.787E+02 -.133E+02 0.887E-12 0.867E+02 0.361E+00 0.000E+00 -.806E+01 -.130E-03 -.582E-07 -.892E-04 -.129E+02 0.978E-06 0.787E+02 0.133E+02 -.644E-12 -.867E+02 -.361E+00 0.000E+00 0.806E+01 0.130E-03 0.582E-07 0.892E-04 ----------------------------------------------------------------------------------------------- -.129E-09 -.907E-11 0.958E-10 0.741E-12 -.180E-12 0.711E-13 -.133E-13 0.355E-14 0.711E-14 0.464E-11 -.160E-10 0.368E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38338 0.00000 3.90137 -0.004323 -0.000000 0.000551 5.49399 0.00000 5.41561 0.004323 -0.000000 -0.000551 2.97076 0.00000 8.73533 -0.001794 -0.000000 -0.002254 15.90661 0.00000 0.58166 0.001794 -0.000000 0.002254 22.86715 4.95798 7.81230 -0.000618 -0.007225 0.001054 15.75283 4.95798 1.39477 0.000618 -0.007225 -0.001054 5.88152 3.03615 1.44973 0.000618 0.007225 -0.001054 12.99584 3.03615 7.86726 -0.000618 0.007225 0.001054 9.43868 0.00000 4.65849 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50303 3.99706 4.68597 0.000000 -0.000000 0.000000 14.37434 3.99706 4.63102 0.000000 -0.000000 0.000000 19.55876 4.00411 2.20587 0.002445 -0.006512 0.017882 19.06122 4.00411 7.00120 -0.002445 -0.006512 -0.017882 9.18991 3.99001 7.05616 -0.002445 0.006512 -0.017882 9.68745 3.99001 2.26083 0.002445 0.006512 0.017882 21.20221 5.27705 4.75093 0.010202 0.036312 -0.034235 17.41778 5.27705 4.45614 -0.010202 0.036312 0.034235 7.54647 2.71708 4.51110 -0.010202 -0.036312 0.034235 11.33090 2.71708 4.80589 0.010202 -0.036312 -0.034235 16.94825 2.72684 9.21931 -0.029163 -0.003999 -0.022328 21.67174 2.72684 -0.01223 0.029163 -0.003999 0.022328 11.80043 5.26728 0.04272 0.029163 0.003999 0.022328 7.07694 5.26728 9.27427 -0.029163 0.003999 -0.022328 3.87812 0.00000 2.52041 -0.002138 -0.000000 0.012700 14.99925 0.00000 6.79657 0.002138 -0.000000 -0.012700 2.23784 0.00000 5.68329 -0.010013 -0.000000 0.010496 16.63953 0.00000 3.63370 0.010013 -0.000000 -0.010496 23.24404 6.20708 1.17049 -0.001424 0.002808 -0.012189 15.37595 6.20708 8.03659 0.001424 0.002808 0.012189 5.50464 1.78704 8.09154 0.001424 -0.002808 0.012189 13.37273 1.78704 1.22544 -0.001424 -0.002808 -0.012189 20.33923 3.85533 8.56608 -0.004825 -0.013955 0.007561 18.28076 3.85533 0.64100 0.004825 -0.013955 -0.007561 8.40945 4.13880 0.69595 0.004825 0.013955 -0.007561 10.46792 4.13880 8.62103 -0.004825 0.013955 0.007561 20.79459 4.15001 3.88059 0.007028 0.018339 0.004402 17.82540 4.15001 5.32649 -0.007028 0.018339 -0.004402 7.95409 3.84412 5.38144 -0.007028 -0.018339 -0.004402 10.92328 3.84412 3.93554 0.007028 -0.018339 0.004402 20.61897 5.11516 6.09505 0.012783 0.000703 0.013200 18.00102 5.11516 3.11203 -0.012783 0.000703 -0.013200 8.12971 2.87896 3.16698 -0.012783 -0.000703 -0.013200 10.74766 2.87896 6.15001 0.012783 -0.000703 0.013200 20.75550 6.57522 4.13582 0.022276 -0.026634 0.004647 17.86449 6.57522 5.07126 -0.022276 -0.026634 -0.004647 7.99318 1.41890 5.12621 -0.022276 0.026634 -0.004647 10.88419 1.41890 4.19077 0.022276 0.026634 0.004647 20.28878 1.43736 8.82763 0.006964 0.036874 0.012856 18.33121 1.43736 0.37945 -0.006964 0.036874 -0.012856 8.45990 6.55676 0.43440 -0.006964 -0.036874 -0.012856 10.41747 6.55676 8.88258 0.006964 -0.036874 0.012856 21.13816 2.91575 1.37066 0.005772 -0.011036 -0.037628 17.48183 2.91575 7.83641 -0.005772 -0.011036 0.037628 7.61052 5.07837 7.89137 -0.005772 0.011036 0.037628 11.26685 5.07837 1.42562 0.005772 0.011036 -0.037628 22.68977 5.35419 4.85475 -0.078412 -0.004787 -0.000740 15.93022 5.35419 4.35233 0.078412 -0.004787 0.000740 6.05891 2.63994 4.40728 0.078412 0.004787 0.000740 12.81846 2.63994 4.90971 -0.078412 0.004787 -0.000740 3.39951 2.67667 0.11373 -0.028328 0.003187 -0.003628 15.47785 2.67667 9.20326 0.028328 0.003187 0.003628 25.34916 5.31745 9.14830 0.028328 -0.003187 0.003628 13.27082 5.31745 0.05877 -0.028328 -0.003187 -0.003628 0.71645 0.00000 1.94960 0.044652 -0.000000 0.028406 18.16092 0.00000 7.36739 -0.044652 -0.000000 -0.028406 9.97065 0.00000 6.61391 0.032948 -0.000000 0.036430 8.90672 0.00000 2.70307 -0.032948 -0.000000 -0.036430 3.59101 2.75335 6.07052 0.019536 0.041986 0.002492 15.28636 2.75335 3.24647 -0.019536 0.041986 -0.002492 25.15767 5.24078 3.19151 -0.019536 -0.041986 -0.002492 13.46232 5.24078 6.01556 0.019536 -0.041986 0.002492 20.26420 5.81269 1.50392 -0.001957 0.004707 -0.009255 18.35579 5.81269 7.70315 0.001957 0.004707 0.009255 8.48448 2.18144 7.75811 0.001957 -0.004707 0.009255 10.39289 2.18144 1.55888 -0.001957 -0.004707 -0.009255 19.74130 2.24316 6.13228 0.017925 -0.001652 -0.004110 18.87869 2.24316 3.07480 -0.017925 -0.001652 0.004110 9.00738 5.75097 3.12975 -0.017925 0.001652 0.004110 9.86999 5.75097 6.18723 0.017925 0.001652 -0.004110 3.59584 2.98334 3.16219 -0.021839 0.000702 -0.012910 15.28152 2.98334 6.15480 0.021839 0.000702 0.012910 25.15283 5.01078 6.09984 0.021839 -0.000702 0.012910 13.46715 5.01078 3.10723 -0.021839 -0.000702 -0.012910 12.22907 0.00000 7.91388 0.046874 -0.000000 0.020735 6.64830 0.00000 1.40311 -0.046874 -0.000000 -0.020735 1.68173 0.00000 2.14587 -0.053154 -0.000000 -0.018241 17.19563 0.00000 7.17111 0.053154 -0.000000 0.018241 0.26591 0.00000 2.81054 -0.004615 -0.000000 0.008629 18.61146 0.00000 6.50644 0.004615 -0.000000 -0.008629 10.88381 0.00000 7.02276 -0.032221 -0.000000 -0.007676 7.99356 0.00000 2.29422 0.032221 -0.000000 0.007676 9.36880 0.00000 7.37720 0.020661 -0.000000 -0.004741 9.50857 0.00000 1.93979 -0.020661 -0.000000 0.004741 4.22354 2.44823 6.79117 0.002384 -0.009806 0.020878 14.65383 2.44823 2.52581 -0.002384 -0.009806 -0.020878 24.52514 5.54589 2.47086 -0.002384 0.009806 -0.020878 14.09485 5.54589 6.73622 0.002384 0.009806 0.020878 3.07378 1.94431 5.82450 -0.016401 -0.038398 -0.012630 15.80359 1.94431 3.49248 0.016401 -0.038398 0.012630 25.67490 6.04981 3.43753 0.016401 0.038398 0.012630 12.94509 6.04981 5.76955 -0.016401 0.038398 -0.012630 21.13498 5.75217 1.04207 0.003201 0.003368 0.010104 17.48501 5.75217 8.16500 -0.003201 0.003368 -0.010104 7.61369 2.24196 8.21996 -0.003201 -0.003368 -0.010104 11.26367 2.24196 1.09703 0.003201 -0.003368 0.010104 20.48971 6.26028 2.35608 -0.003368 0.005243 0.012436 18.13028 6.26028 6.85099 0.003368 0.005243 -0.012436 8.25897 1.73384 6.90595 0.003368 -0.005243 -0.012436 10.61840 1.73384 2.41104 -0.003368 -0.005243 0.012436 20.35571 2.28416 5.37491 -0.017711 0.016659 -0.010810 18.26428 2.28416 3.83217 0.017711 0.016659 0.010810 8.39297 5.70997 3.88712 0.017711 -0.016659 0.010810 10.48440 5.70997 5.42986 -0.017711 -0.016659 -0.010810 20.17180 1.69544 6.82569 0.005029 -0.010465 -0.000922 18.44819 1.69544 2.38138 -0.005029 -0.010465 0.000922 8.57688 6.29868 2.43634 -0.005029 0.010465 0.000922 10.30049 6.29868 6.88065 0.005029 0.010465 -0.000922 3.68405 2.00124 3.07800 0.003098 -0.008730 0.010493 15.19331 2.00124 6.23899 -0.003098 -0.008730 -0.010493 25.06462 5.99289 6.18403 -0.003098 0.008730 -0.010493 13.55536 5.99289 3.02304 0.003098 0.008730 0.010493 22.49403 3.18644 2.57953 0.014402 0.009062 0.005719 16.12596 3.18644 6.62754 -0.014402 0.009062 -0.005719 6.25465 4.80769 6.68250 -0.014402 -0.009062 -0.005719 12.62272 4.80769 2.63449 0.014402 -0.009062 0.005719 13.17760 0.00000 7.61581 -0.032350 -0.000000 -0.013221 5.69976 0.00000 1.70117 0.032350 -0.000000 0.013221 12.21188 0.00000 8.89676 -0.022883 -0.000000 -0.048850 6.66549 0.00000 0.42023 0.022883 -0.000000 0.048850 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2072807262 eV energy without entropy= -689.2072807262 energy(sigma->0) = -689.20728073 d Force = 0.3760007E-03[ 0.349E-03, 0.403E-03] d Energy = 0.4061103E-03-0.301E-04 d Force = 0.3981723E+00[ 0.398E+00, 0.398E+00] d Ewald = 0.4993468E+00-0.101E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000406 1 .order -0.000407 -0.000435 -0.000379 (g-gl).g = 0.828E-02 g.g = 0.753E-02 gl.gl = 0.296E-02 g(Force) = 0.714E-02 g(Stress)= 0.393E-03 ortho =-0.488E-03 gamma = 2.79952 trial = 0.07063 opt step = 0.28250 (harmonic = 0.54611) maximal distance =0.00408503 next E = -689.208557 (d E = -0.00168) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2229477E-05 (-0.4806529E-01) number of electron 559.9999939 magnetization augmentation part 35.1016372 magnetization free energy = -0.676480926220E+03 energy without entropy= -0.676480926220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.8846768E-03 (-0.1032852E-02) number of electron 559.9999939 magnetization augmentation part 35.1036818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9199 0.9199 free energy = -0.676481810897E+03 energy without entropy= -0.676481810897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5192007E-04 (-0.1870922E-04) number of electron 559.9999939 magnetization augmentation part 35.1039549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5803 1.0109 2.1496 free energy = -0.676481758977E+03 energy without entropy= -0.676481758977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4808629E-05 (-0.1850986E-04) number of electron 559.9999939 magnetization augmentation part 35.1038693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3692 2.2901 0.9087 0.9087 free energy = -0.676481754169E+03 energy without entropy= -0.676481754169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) :-0.7871131E-06 (-0.2885780E-05) number of electron 559.9999939 magnetization augmentation part 35.1038693 magnetization free energy = -0.676481754956E+03 energy without entropy= -0.676481754956E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2486 2 -35.2486 3 -34.9025 4 -34.9025 5 -34.8119 6 -34.8119 7 -34.8119 8 -34.8119 9 -38.8933 10 -38.9354 11 -38.8232 12 -38.8232 13 -38.8312 14 -38.8312 15 -38.8312 16 -38.8312 17 -95.0146 18 -95.0146 19 -95.0146 20 -95.0146 21 -94.6981 22 -94.6981 23 -94.6981 24 -94.6981 25 -93.7516 26 -93.7516 27 -93.1976 28 -93.1976 29 -93.0845 30 -93.0845 31 -93.0845 32 -93.0845 33 -74.2817 34 -74.2818 35 -74.2817 36 -74.2818 37 -74.5356 38 -74.5356 39 -74.5356 40 -74.5356 41 -74.4914 42 -74.4914 43 -74.4914 44 -74.4914 45 -74.6887 46 -74.6887 47 -74.6887 48 -74.6887 49 -74.4170 50 -74.4170 51 -74.4170 52 -74.4170 53 -74.3643 54 -74.3643 55 -74.3643 56 -74.3643 57 -74.5982 58 -74.5983 59 -74.5982 60 -74.5983 61 -74.0304 62 -74.0304 63 -74.0304 64 -74.0304 65 -75.0144 66 -75.0144 67 -74.6829 68 -74.6829 69 -74.9219 70 -74.9219 71 -74.9219 72 -74.9219 73 -74.7132 74 -74.7132 75 -74.7132 76 -74.7132 77 -75.2327 78 -75.2327 79 -75.2327 80 -75.2327 81 -74.9316 82 -74.9316 83 -74.9316 84 -74.9316 85 -74.9130 86 -74.9130 87 -38.5077 88 -38.5077 89 -38.9243 90 -38.9243 91 -37.8217 92 -37.8217 93 -38.7611 94 -38.7611 95 -38.0593 96 -38.0594 97 -38.0593 98 -38.0594 99 -38.4004 100 -38.4005 101 -38.4004 102 -38.4005 103 -38.1248 104 -38.1250 105 -38.1248 106 -38.1250 107 -38.3220 108 -38.3220 109 -38.3220 110 -38.3220 111 -38.9237 112 -38.9238 113 -38.9237 114 -38.9238 115 -38.7336 116 -38.7336 117 -38.7336 118 -38.7336 119 -38.4310 120 -38.4310 121 -38.4310 122 -38.4310 123 -38.2342 124 -38.2342 125 -38.2342 126 -38.2342 127 -38.4031 128 -38.4031 129 -38.5411 130 -38.5411 E-fermi : -0.0384 XC(G=0): -8.6724 alpha+bet : -7.9233 Fermi energy: -0.0383527604 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9734 2.00000 2 -27.9734 2.00000 3 -27.6454 2.00000 4 -27.6453 2.00000 5 -27.5494 2.00000 6 -27.5494 2.00000 7 -27.5431 2.00000 8 -27.5430 2.00000 9 -23.4591 2.00000 10 -23.4496 2.00000 11 -23.3910 2.00000 12 -23.3879 2.00000 13 -23.1157 2.00000 14 -23.1101 2.00000 15 -23.0554 2.00000 16 -23.0505 2.00000 17 -19.9917 2.00000 18 -19.9574 2.00000 19 -19.9299 2.00000 20 -19.8905 2.00000 21 -19.7720 2.00000 22 -19.7481 2.00000 23 -19.7278 2.00000 24 -19.7273 2.00000 25 -19.6796 2.00000 26 -19.6533 2.00000 27 -19.6275 2.00000 28 -19.6259 2.00000 29 -19.5535 2.00000 30 -19.5438 2.00000 31 -19.5413 2.00000 32 -19.5375 2.00000 33 -19.5313 2.00000 34 -19.5109 2.00000 35 -19.4888 2.00000 36 -19.4797 2.00000 37 -19.3014 2.00000 38 -19.2678 2.00000 39 -19.2209 2.00000 40 -19.2208 2.00000 41 -19.2133 2.00000 42 -19.2017 2.00000 43 -19.1830 2.00000 44 -19.1820 2.00000 45 -19.1709 2.00000 46 -19.1689 2.00000 47 -19.1103 2.00000 48 -19.0987 2.00000 49 -19.0837 2.00000 50 -19.0438 2.00000 51 -18.9646 2.00000 52 -18.9279 2.00000 53 -18.9251 2.00000 54 -18.9182 2.00000 55 -18.8808 2.00000 56 -18.8654 2.00000 57 -18.8638 2.00000 58 -18.8605 2.00000 59 -18.8207 2.00000 60 -18.8003 2.00000 61 -18.7643 2.00000 62 -18.7400 2.00000 63 -13.4277 2.00000 64 -13.4262 2.00000 65 -12.8654 2.00000 66 -12.8601 2.00000 67 -12.7905 2.00000 68 -12.7877 2.00000 69 -12.7245 2.00000 70 -12.7221 2.00000 71 -11.4864 2.00000 72 -11.4862 2.00000 73 -11.4803 2.00000 74 -11.4779 2.00000 75 -11.4479 2.00000 76 -11.4479 2.00000 77 -11.1834 2.00000 78 -11.1784 2.00000 79 -11.1589 2.00000 80 -11.1535 2.00000 81 -11.1526 2.00000 82 -11.1490 2.00000 83 -11.1289 2.00000 84 -11.1243 2.00000 85 -11.0991 2.00000 86 -11.0954 2.00000 87 -11.0693 2.00000 88 -11.0654 2.00000 89 -11.0464 2.00000 90 -11.0418 2.00000 91 -11.0394 2.00000 92 -11.0393 2.00000 93 -11.0303 2.00000 94 -11.0282 2.00000 95 -9.4822 2.00000 96 -9.3082 2.00000 97 -9.2787 2.00000 98 -9.1037 2.00000 99 -9.0744 2.00000 100 -8.8316 2.00000 101 -8.8258 2.00000 102 -8.6769 2.00000 103 -8.0511 2.00000 104 -7.8899 2.00000 105 -7.8392 2.00000 106 -7.7064 2.00000 107 -7.6840 2.00000 108 -7.6725 2.00000 109 -7.6186 2.00000 110 -7.5821 2.00000 111 -7.5798 2.00000 112 -7.5062 2.00000 113 -7.4721 2.00000 114 -7.4533 2.00000 115 -7.4197 2.00000 116 -7.4118 2.00000 117 -7.3999 2.00000 118 -7.3355 2.00000 119 -7.3238 2.00000 120 -7.2924 2.00000 121 -7.2612 2.00000 122 -7.1831 2.00000 123 -7.1796 2.00000 124 -7.0596 2.00000 125 -7.0233 2.00000 126 -6.9705 2.00000 127 -6.9701 2.00000 128 -6.8554 2.00000 129 -6.7867 2.00000 130 -6.7450 2.00000 131 -6.6480 2.00000 132 -6.6454 2.00000 133 -6.6373 2.00000 134 -6.5943 2.00000 135 -6.5675 2.00000 136 -6.5203 2.00000 137 -6.3777 2.00000 138 -6.3689 2.00000 139 -6.3443 2.00000 140 -6.2400 2.00000 141 -6.2163 2.00000 142 -6.2043 2.00000 143 -6.0932 2.00000 144 -6.0827 2.00000 145 -5.9432 2.00000 146 -5.9427 2.00000 147 -5.7521 2.00000 148 -5.7095 2.00000 149 -5.3450 2.00000 150 -5.3063 2.00000 151 -5.1722 2.00000 152 -5.1488 2.00000 153 -4.9391 2.00000 154 -4.8629 2.00000 155 -4.8585 2.00000 156 -4.8416 2.00000 157 -4.7787 2.00000 158 -4.6728 2.00000 159 -4.6035 2.00000 160 -4.5808 2.00000 161 -4.5688 2.00000 162 -4.5030 2.00000 163 -4.4462 2.00000 164 -4.4135 2.00000 165 -4.3389 2.00000 166 -4.2983 2.00000 167 -4.1441 2.00000 168 -4.1315 2.00000 169 -3.8244 2.00000 170 -3.7544 2.00000 171 -3.7376 2.00000 172 -3.6974 2.00000 173 -3.6469 2.00000 174 -3.6035 2.00000 175 -3.5379 2.00000 176 -3.5021 2.00000 177 -3.4829 2.00000 178 -3.4534 2.00000 179 -3.4191 2.00000 180 -3.3588 2.00000 181 -3.2767 2.00000 182 -3.2599 2.00000 183 -3.2499 2.00000 184 -3.2375 2.00000 185 -3.2087 2.00000 186 -3.1859 2.00000 187 -3.1794 2.00000 188 -3.1386 2.00000 189 -3.1317 2.00000 190 -3.0996 2.00000 191 -3.0641 2.00000 192 -2.9933 2.00000 193 -2.9795 2.00000 194 -2.9703 2.00000 195 -2.9110 2.00000 196 -2.8619 2.00000 197 -2.8336 2.00000 198 -2.8323 2.00000 199 -2.8241 2.00000 200 -2.7572 2.00000 201 -2.7481 2.00000 202 -2.6866 2.00000 203 -2.5839 2.00000 204 -2.5747 2.00000 205 -2.5592 2.00000 206 -2.5321 2.00000 207 -2.5247 2.00000 208 -2.5016 2.00000 209 -2.4068 2.00000 210 -2.3857 2.00000 211 -2.3226 2.00000 212 -2.2799 2.00000 213 -2.2691 2.00000 214 -2.2403 2.00000 215 -2.2217 2.00000 216 -2.2117 2.00000 217 -2.1510 2.00000 218 -2.1296 2.00000 219 -2.0738 2.00000 220 -2.0064 2.00000 221 -1.9742 2.00000 222 -1.9548 2.00000 223 -1.9126 2.00000 224 -1.7638 2.00000 225 -1.7636 2.00000 226 -1.7611 2.00000 227 -1.7335 2.00000 228 -1.6915 2.00000 229 -1.5834 2.00000 230 -1.5725 2.00000 231 -1.5451 2.00000 232 -1.5358 2.00000 233 -1.5006 2.00000 234 -1.4895 2.00000 235 -1.4044 2.00000 236 -1.3814 2.00000 237 -1.3269 2.00000 238 -1.2790 2.00000 239 -1.2604 2.00000 240 -1.2267 2.00000 241 -1.2115 2.00000 242 -1.1906 2.00000 243 -1.1881 2.00000 244 -1.1824 2.00000 245 -1.1407 2.00000 246 -1.0942 2.00000 247 -1.0811 2.00000 248 -1.0576 2.00000 249 -1.0529 2.00000 250 -1.0436 2.00000 251 -1.0384 2.00000 252 -0.9681 2.00000 253 -0.9663 2.00000 254 -0.9624 2.00000 255 -0.9484 2.00000 256 -0.9181 2.00000 257 -0.9069 2.00000 258 -0.8836 2.00000 259 -0.8740 2.00000 260 -0.8669 2.00000 261 -0.8510 2.00000 262 -0.8500 2.00000 263 -0.8357 2.00000 264 -0.8274 2.00000 265 -0.8103 2.00000 266 -0.8027 2.00000 267 -0.7444 2.00000 268 -0.7376 2.00000 269 -0.7143 2.00000 270 -0.7075 2.00000 271 -0.6618 2.00000 272 -0.6498 2.00000 273 -0.6482 2.00000 274 -0.6329 2.00000 275 -0.5706 2.00000 276 -0.5553 2.00000 277 -0.5477 2.00000 278 -0.5425 2.00000 279 -0.3626 2.00000 280 -0.3491 2.00000 281 4.6626 0.00000 282 5.7930 0.00000 283 6.0156 0.00000 284 6.2982 0.00000 285 6.4128 0.00000 286 6.6047 0.00000 287 6.6446 0.00000 288 6.7244 0.00000 289 6.8721 0.00000 290 6.9336 0.00000 291 7.0737 0.00000 292 7.1417 0.00000 293 7.1429 0.00000 294 7.2183 0.00000 295 7.3169 0.00000 296 7.3249 0.00000 297 7.3794 0.00000 298 7.4372 0.00000 299 7.5964 0.00000 300 7.6663 0.00000 301 7.6786 0.00000 302 7.6964 0.00000 303 7.7715 0.00000 304 7.7724 0.00000 305 7.7787 0.00000 306 7.8101 0.00000 307 7.8356 0.00000 308 7.9115 0.00000 309 7.9388 0.00000 310 8.0021 0.00000 311 8.0109 0.00000 312 8.0344 0.00000 313 8.0580 0.00000 314 8.0998 0.00000 315 8.1470 0.00000 316 8.1554 0.00000 317 8.1565 0.00000 318 8.1751 0.00000 319 8.2067 0.00000 320 8.2720 0.00000 321 8.2752 0.00000 322 8.2783 0.00000 323 8.3260 0.00000 324 8.4259 0.00000 325 8.4264 0.00000 326 8.4316 0.00000 327 8.4790 0.00000 328 8.4970 0.00000 329 8.5273 0.00000 330 8.6162 0.00000 331 8.6639 0.00000 332 8.6660 0.00000 333 8.6900 0.00000 334 8.6920 0.00000 335 8.7298 0.00000 336 8.7677 0.00000 337 8.7930 0.00000 338 8.7993 0.00000 339 8.9235 0.00000 340 8.9248 0.00000 341 8.9331 0.00000 342 8.9603 0.00000 343 9.0001 0.00000 344 9.0062 0.00000 345 9.0258 0.00000 346 9.0445 0.00000 347 9.1224 0.00000 348 9.1573 0.00000 349 9.1815 0.00000 350 9.2082 0.00000 351 9.2362 0.00000 352 9.2560 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9734 2.00000 2 -27.9734 2.00000 3 -27.6454 2.00000 4 -27.6454 2.00000 5 -27.5494 2.00000 6 -27.5494 2.00000 7 -27.5430 2.00000 8 -27.5430 2.00000 9 -23.4583 2.00000 10 -23.4505 2.00000 11 -23.3918 2.00000 12 -23.3870 2.00000 13 -23.1162 2.00000 14 -23.1096 2.00000 15 -23.0548 2.00000 16 -23.0511 2.00000 17 -19.9915 2.00000 18 -19.9577 2.00000 19 -19.9294 2.00000 20 -19.8914 2.00000 21 -19.7691 2.00000 22 -19.7472 2.00000 23 -19.7307 2.00000 24 -19.7276 2.00000 25 -19.6798 2.00000 26 -19.6519 2.00000 27 -19.6287 2.00000 28 -19.6278 2.00000 29 -19.5529 2.00000 30 -19.5462 2.00000 31 -19.5412 2.00000 32 -19.5365 2.00000 33 -19.5287 2.00000 34 -19.5123 2.00000 35 -19.4839 2.00000 36 -19.4835 2.00000 37 -19.2986 2.00000 38 -19.2704 2.00000 39 -19.2253 2.00000 40 -19.2180 2.00000 41 -19.2144 2.00000 42 -19.2036 2.00000 43 -19.1857 2.00000 44 -19.1795 2.00000 45 -19.1706 2.00000 46 -19.1665 2.00000 47 -19.1050 2.00000 48 -19.1049 2.00000 49 -19.0758 2.00000 50 -19.0496 2.00000 51 -18.9640 2.00000 52 -18.9278 2.00000 53 -18.9260 2.00000 54 -18.9184 2.00000 55 -18.8814 2.00000 56 -18.8646 2.00000 57 -18.8629 2.00000 58 -18.8607 2.00000 59 -18.8208 2.00000 60 -18.8002 2.00000 61 -18.7644 2.00000 62 -18.7401 2.00000 63 -13.4270 2.00000 64 -13.4269 2.00000 65 -12.8631 2.00000 66 -12.8625 2.00000 67 -12.7894 2.00000 68 -12.7889 2.00000 69 -12.7234 2.00000 70 -12.7229 2.00000 71 -11.4866 2.00000 72 -11.4862 2.00000 73 -11.4795 2.00000 74 -11.4786 2.00000 75 -11.4480 2.00000 76 -11.4478 2.00000 77 -11.1813 2.00000 78 -11.1811 2.00000 79 -11.1589 2.00000 80 -11.1587 2.00000 81 -11.1475 2.00000 82 -11.1474 2.00000 83 -11.1279 2.00000 84 -11.1276 2.00000 85 -11.0968 2.00000 86 -11.0968 2.00000 87 -11.0673 2.00000 88 -11.0672 2.00000 89 -11.0446 2.00000 90 -11.0442 2.00000 91 -11.0396 2.00000 92 -11.0394 2.00000 93 -11.0291 2.00000 94 -11.0291 2.00000 95 -9.4726 2.00000 96 -9.3323 2.00000 97 -9.2640 2.00000 98 -9.1366 2.00000 99 -9.0160 2.00000 100 -8.8851 2.00000 101 -8.7958 2.00000 102 -8.6811 2.00000 103 -8.0382 2.00000 104 -7.9167 2.00000 105 -7.8409 2.00000 106 -7.6886 2.00000 107 -7.6847 2.00000 108 -7.6668 2.00000 109 -7.6129 2.00000 110 -7.6100 2.00000 111 -7.5474 2.00000 112 -7.5344 2.00000 113 -7.4561 2.00000 114 -7.4346 2.00000 115 -7.4223 2.00000 116 -7.4091 2.00000 117 -7.3734 2.00000 118 -7.3663 2.00000 119 -7.3140 2.00000 120 -7.3057 2.00000 121 -7.2464 2.00000 122 -7.1983 2.00000 123 -7.1533 2.00000 124 -7.0807 2.00000 125 -7.0131 2.00000 126 -6.9978 2.00000 127 -6.9729 2.00000 128 -6.9318 2.00000 129 -6.7354 2.00000 130 -6.7159 2.00000 131 -6.6841 2.00000 132 -6.6440 2.00000 133 -6.6094 2.00000 134 -6.5774 2.00000 135 -6.5531 2.00000 136 -6.5193 2.00000 137 -6.4222 2.00000 138 -6.3545 2.00000 139 -6.3424 2.00000 140 -6.2361 2.00000 141 -6.2260 2.00000 142 -6.2042 2.00000 143 -6.0875 2.00000 144 -6.0854 2.00000 145 -5.9505 2.00000 146 -5.9333 2.00000 147 -5.7427 2.00000 148 -5.7192 2.00000 149 -5.3335 2.00000 150 -5.3136 2.00000 151 -5.1945 2.00000 152 -5.1446 2.00000 153 -4.9088 2.00000 154 -4.8934 2.00000 155 -4.8534 2.00000 156 -4.7943 2.00000 157 -4.7641 2.00000 158 -4.7229 2.00000 159 -4.5934 2.00000 160 -4.5783 2.00000 161 -4.5438 2.00000 162 -4.5266 2.00000 163 -4.4350 2.00000 164 -4.4251 2.00000 165 -4.3274 2.00000 166 -4.3270 2.00000 167 -4.1531 2.00000 168 -4.1265 2.00000 169 -3.8345 2.00000 170 -3.7692 2.00000 171 -3.7161 2.00000 172 -3.6946 2.00000 173 -3.6376 2.00000 174 -3.6072 2.00000 175 -3.5609 2.00000 176 -3.5258 2.00000 177 -3.4681 2.00000 178 -3.4547 2.00000 179 -3.4092 2.00000 180 -3.3827 2.00000 181 -3.2674 2.00000 182 -3.2559 2.00000 183 -3.2312 2.00000 184 -3.2293 2.00000 185 -3.1878 2.00000 186 -3.1761 2.00000 187 -3.1698 2.00000 188 -3.1676 2.00000 189 -3.1307 2.00000 190 -3.0997 2.00000 191 -3.0674 2.00000 192 -2.9864 2.00000 193 -2.9803 2.00000 194 -2.9504 2.00000 195 -2.9234 2.00000 196 -2.8942 2.00000 197 -2.8730 2.00000 198 -2.8287 2.00000 199 -2.8014 2.00000 200 -2.7406 2.00000 201 -2.7115 2.00000 202 -2.7014 2.00000 203 -2.5793 2.00000 204 -2.5652 2.00000 205 -2.5518 2.00000 206 -2.5396 2.00000 207 -2.5219 2.00000 208 -2.5064 2.00000 209 -2.4181 2.00000 210 -2.3818 2.00000 211 -2.3061 2.00000 212 -2.3044 2.00000 213 -2.2492 2.00000 214 -2.2432 2.00000 215 -2.2113 2.00000 216 -2.2020 2.00000 217 -2.1587 2.00000 218 -2.1269 2.00000 219 -2.1199 2.00000 220 -1.9925 2.00000 221 -1.9850 2.00000 222 -1.9478 2.00000 223 -1.8990 2.00000 224 -1.7737 2.00000 225 -1.7715 2.00000 226 -1.7599 2.00000 227 -1.7197 2.00000 228 -1.7107 2.00000 229 -1.5777 2.00000 230 -1.5758 2.00000 231 -1.5332 2.00000 232 -1.5291 2.00000 233 -1.5109 2.00000 234 -1.4577 2.00000 235 -1.4036 2.00000 236 -1.3965 2.00000 237 -1.3293 2.00000 238 -1.2774 2.00000 239 -1.2739 2.00000 240 -1.2187 2.00000 241 -1.2165 2.00000 242 -1.1917 2.00000 243 -1.1832 2.00000 244 -1.1655 2.00000 245 -1.1307 2.00000 246 -1.1119 2.00000 247 -1.1027 2.00000 248 -1.0784 2.00000 249 -1.0442 2.00000 250 -1.0167 2.00000 251 -1.0150 2.00000 252 -1.0062 2.00000 253 -0.9841 2.00000 254 -0.9624 2.00000 255 -0.9321 2.00000 256 -0.9288 2.00000 257 -0.9181 2.00000 258 -0.8975 2.00000 259 -0.8826 2.00000 260 -0.8571 2.00000 261 -0.8542 2.00000 262 -0.8274 2.00000 263 -0.8176 2.00000 264 -0.7981 2.00000 265 -0.7911 2.00000 266 -0.7781 2.00000 267 -0.7729 2.00000 268 -0.7507 2.00000 269 -0.7217 2.00000 270 -0.7199 2.00000 271 -0.6859 2.00000 272 -0.6541 2.00000 273 -0.6540 2.00000 274 -0.6238 2.00000 275 -0.5775 2.00000 276 -0.5643 2.00000 277 -0.5576 2.00000 278 -0.4936 2.00000 279 -0.3710 2.00000 280 -0.3604 2.00000 281 5.0172 0.00000 282 5.1828 0.00000 283 6.1121 0.00000 284 6.2006 0.00000 285 6.4336 0.00000 286 6.6206 0.00000 287 6.6498 0.00000 288 6.7780 0.00000 289 6.9242 0.00000 290 7.0288 0.00000 291 7.1203 0.00000 292 7.2120 0.00000 293 7.2813 0.00000 294 7.3013 0.00000 295 7.3165 0.00000 296 7.3707 0.00000 297 7.3936 0.00000 298 7.5075 0.00000 299 7.5633 0.00000 300 7.5656 0.00000 301 7.6353 0.00000 302 7.6444 0.00000 303 7.7191 0.00000 304 7.7651 0.00000 305 7.7900 0.00000 306 7.7918 0.00000 307 7.8827 0.00000 308 7.9127 0.00000 309 7.9170 0.00000 310 7.9535 0.00000 311 7.9577 0.00000 312 8.0011 0.00000 313 8.0484 0.00000 314 8.0540 0.00000 315 8.0803 0.00000 316 8.1031 0.00000 317 8.1468 0.00000 318 8.1988 0.00000 319 8.2203 0.00000 320 8.2481 0.00000 321 8.3113 0.00000 322 8.3313 0.00000 323 8.3595 0.00000 324 8.4011 0.00000 325 8.4373 0.00000 326 8.4579 0.00000 327 8.4904 0.00000 328 8.4930 0.00000 329 8.5345 0.00000 330 8.5400 0.00000 331 8.5698 0.00000 332 8.6470 0.00000 333 8.6489 0.00000 334 8.7050 0.00000 335 8.7242 0.00000 336 8.7939 0.00000 337 8.7982 0.00000 338 8.8473 0.00000 339 8.8641 0.00000 340 8.9367 0.00000 341 8.9476 0.00000 342 8.9800 0.00000 343 8.9908 0.00000 344 9.0229 0.00000 345 9.0233 0.00000 346 9.0367 0.00000 347 9.1406 0.00000 348 9.1762 0.00000 349 9.1959 0.00000 350 9.2104 0.00000 351 9.2263 0.00000 352 9.2471 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9734 2.00000 2 -27.9734 2.00000 3 -27.6454 2.00000 4 -27.6453 2.00000 5 -27.5494 2.00000 6 -27.5494 2.00000 7 -27.5431 2.00000 8 -27.5430 2.00000 9 -23.4575 2.00000 10 -23.4513 2.00000 11 -23.3927 2.00000 12 -23.3862 2.00000 13 -23.1168 2.00000 14 -23.1090 2.00000 15 -23.0543 2.00000 16 -23.0517 2.00000 17 -19.9921 2.00000 18 -19.9570 2.00000 19 -19.9296 2.00000 20 -19.8910 2.00000 21 -19.7662 2.00000 22 -19.7475 2.00000 23 -19.7319 2.00000 24 -19.7296 2.00000 25 -19.6802 2.00000 26 -19.6503 2.00000 27 -19.6306 2.00000 28 -19.6285 2.00000 29 -19.5516 2.00000 30 -19.5464 2.00000 31 -19.5462 2.00000 32 -19.5303 2.00000 33 -19.5282 2.00000 34 -19.5145 2.00000 35 -19.4837 2.00000 36 -19.4834 2.00000 37 -19.2946 2.00000 38 -19.2728 2.00000 39 -19.2311 2.00000 40 -19.2201 2.00000 41 -19.2105 2.00000 42 -19.2049 2.00000 43 -19.1880 2.00000 44 -19.1747 2.00000 45 -19.1717 2.00000 46 -19.1661 2.00000 47 -19.1098 2.00000 48 -19.0960 2.00000 49 -19.0711 2.00000 50 -19.0567 2.00000 51 -18.9646 2.00000 52 -18.9271 2.00000 53 -18.9262 2.00000 54 -18.9191 2.00000 55 -18.8820 2.00000 56 -18.8635 2.00000 57 -18.8622 2.00000 58 -18.8614 2.00000 59 -18.8209 2.00000 60 -18.8001 2.00000 61 -18.7646 2.00000 62 -18.7402 2.00000 63 -13.4277 2.00000 64 -13.4262 2.00000 65 -12.8651 2.00000 66 -12.8606 2.00000 67 -12.7898 2.00000 68 -12.7881 2.00000 69 -12.7248 2.00000 70 -12.7215 2.00000 71 -11.4870 2.00000 72 -11.4860 2.00000 73 -11.4794 2.00000 74 -11.4788 2.00000 75 -11.4480 2.00000 76 -11.4478 2.00000 77 -11.1832 2.00000 78 -11.1786 2.00000 79 -11.1585 2.00000 80 -11.1544 2.00000 81 -11.1533 2.00000 82 -11.1485 2.00000 83 -11.1297 2.00000 84 -11.1238 2.00000 85 -11.0986 2.00000 86 -11.0964 2.00000 87 -11.0695 2.00000 88 -11.0650 2.00000 89 -11.0469 2.00000 90 -11.0412 2.00000 91 -11.0401 2.00000 92 -11.0389 2.00000 93 -11.0302 2.00000 94 -11.0283 2.00000 95 -9.4825 2.00000 96 -9.3015 2.00000 97 -9.2686 2.00000 98 -9.1205 2.00000 99 -9.0464 2.00000 100 -8.8701 2.00000 101 -8.8614 2.00000 102 -8.6258 2.00000 103 -8.0429 2.00000 104 -7.9045 2.00000 105 -7.8467 2.00000 106 -7.7193 2.00000 107 -7.6774 2.00000 108 -7.6660 2.00000 109 -7.6155 2.00000 110 -7.6025 2.00000 111 -7.5870 2.00000 112 -7.4666 2.00000 113 -7.4504 2.00000 114 -7.4464 2.00000 115 -7.4251 2.00000 116 -7.4011 2.00000 117 -7.3900 2.00000 118 -7.3450 2.00000 119 -7.3012 2.00000 120 -7.2945 2.00000 121 -7.2450 2.00000 122 -7.2328 2.00000 123 -7.1925 2.00000 124 -7.0836 2.00000 125 -7.0151 2.00000 126 -6.9739 2.00000 127 -6.9644 2.00000 128 -6.8884 2.00000 129 -6.8120 2.00000 130 -6.7530 2.00000 131 -6.6394 2.00000 132 -6.6311 2.00000 133 -6.6035 2.00000 134 -6.5664 2.00000 135 -6.5391 2.00000 136 -6.5317 2.00000 137 -6.4235 2.00000 138 -6.3625 2.00000 139 -6.3525 2.00000 140 -6.2322 2.00000 141 -6.2234 2.00000 142 -6.1970 2.00000 143 -6.0974 2.00000 144 -6.0790 2.00000 145 -5.9605 2.00000 146 -5.9208 2.00000 147 -5.7336 2.00000 148 -5.7291 2.00000 149 -5.3611 2.00000 150 -5.2656 2.00000 151 -5.2176 2.00000 152 -5.1406 2.00000 153 -4.9340 2.00000 154 -4.8984 2.00000 155 -4.8094 2.00000 156 -4.7965 2.00000 157 -4.7772 2.00000 158 -4.6800 2.00000 159 -4.6466 2.00000 160 -4.5671 2.00000 161 -4.5268 2.00000 162 -4.5161 2.00000 163 -4.5044 2.00000 164 -4.3668 2.00000 165 -4.3442 2.00000 166 -4.3338 2.00000 167 -4.1584 2.00000 168 -4.1214 2.00000 169 -3.8495 2.00000 170 -3.7442 2.00000 171 -3.7382 2.00000 172 -3.6885 2.00000 173 -3.6369 2.00000 174 -3.6296 2.00000 175 -3.5261 2.00000 176 -3.5069 2.00000 177 -3.5006 2.00000 178 -3.4224 2.00000 179 -3.4082 2.00000 180 -3.4075 2.00000 181 -3.2940 2.00000 182 -3.2691 2.00000 183 -3.2320 2.00000 184 -3.2230 2.00000 185 -3.1966 2.00000 186 -3.1726 2.00000 187 -3.1629 2.00000 188 -3.1536 2.00000 189 -3.1045 2.00000 190 -3.0970 2.00000 191 -3.0752 2.00000 192 -3.0098 2.00000 193 -2.9951 2.00000 194 -2.9385 2.00000 195 -2.9120 2.00000 196 -2.8844 2.00000 197 -2.8631 2.00000 198 -2.8183 2.00000 199 -2.7876 2.00000 200 -2.7366 2.00000 201 -2.7303 2.00000 202 -2.6807 2.00000 203 -2.5814 2.00000 204 -2.5756 2.00000 205 -2.5588 2.00000 206 -2.5447 2.00000 207 -2.5304 2.00000 208 -2.4892 2.00000 209 -2.4294 2.00000 210 -2.3803 2.00000 211 -2.3275 2.00000 212 -2.2711 2.00000 213 -2.2572 2.00000 214 -2.2475 2.00000 215 -2.2017 2.00000 216 -2.1992 2.00000 217 -2.1925 2.00000 218 -2.1137 2.00000 219 -2.0639 2.00000 220 -2.0200 2.00000 221 -1.9702 2.00000 222 -1.9575 2.00000 223 -1.9154 2.00000 224 -1.7863 2.00000 225 -1.7620 2.00000 226 -1.7592 2.00000 227 -1.7577 2.00000 228 -1.6951 2.00000 229 -1.5842 2.00000 230 -1.5608 2.00000 231 -1.5366 2.00000 232 -1.5165 2.00000 233 -1.5165 2.00000 234 -1.4521 2.00000 235 -1.4029 2.00000 236 -1.3912 2.00000 237 -1.3402 2.00000 238 -1.2732 2.00000 239 -1.2671 2.00000 240 -1.2525 2.00000 241 -1.2279 2.00000 242 -1.1956 2.00000 243 -1.1746 2.00000 244 -1.1690 2.00000 245 -1.1295 2.00000 246 -1.1097 2.00000 247 -1.0709 2.00000 248 -1.0650 2.00000 249 -1.0596 2.00000 250 -1.0398 2.00000 251 -1.0098 2.00000 252 -1.0005 2.00000 253 -0.9666 2.00000 254 -0.9571 2.00000 255 -0.9513 2.00000 256 -0.9140 2.00000 257 -0.9076 2.00000 258 -0.8871 2.00000 259 -0.8823 2.00000 260 -0.8776 2.00000 261 -0.8719 2.00000 262 -0.8450 2.00000 263 -0.8346 2.00000 264 -0.8025 2.00000 265 -0.7827 2.00000 266 -0.7774 2.00000 267 -0.7697 2.00000 268 -0.7233 2.00000 269 -0.7130 2.00000 270 -0.7018 2.00000 271 -0.6834 2.00000 272 -0.6796 2.00000 273 -0.6568 2.00000 274 -0.6227 2.00000 275 -0.5889 2.00000 276 -0.5642 2.00000 277 -0.5578 2.00000 278 -0.4975 2.00000 279 -0.3674 2.00000 280 -0.3532 2.00000 281 5.2011 0.00000 282 5.4084 0.00000 283 5.4475 0.00000 284 5.9879 0.00000 285 6.5595 0.00000 286 6.6587 0.00000 287 6.8736 0.00000 288 6.9402 0.00000 289 6.9738 0.00000 290 7.0959 0.00000 291 7.1333 0.00000 292 7.1541 0.00000 293 7.2817 0.00000 294 7.3615 0.00000 295 7.3798 0.00000 296 7.3811 0.00000 297 7.3992 0.00000 298 7.4457 0.00000 299 7.4535 0.00000 300 7.5468 0.00000 301 7.5893 0.00000 302 7.7400 0.00000 303 7.7448 0.00000 304 7.7660 0.00000 305 7.8050 0.00000 306 7.8349 0.00000 307 7.8602 0.00000 308 7.9042 0.00000 309 7.9072 0.00000 310 7.9430 0.00000 311 7.9822 0.00000 312 7.9978 0.00000 313 8.0301 0.00000 314 8.0525 0.00000 315 8.0787 0.00000 316 8.0821 0.00000 317 8.1329 0.00000 318 8.1419 0.00000 319 8.1783 0.00000 320 8.2417 0.00000 321 8.2506 0.00000 322 8.2633 0.00000 323 8.3972 0.00000 324 8.4034 0.00000 325 8.4299 0.00000 326 8.4652 0.00000 327 8.4934 0.00000 328 8.5085 0.00000 329 8.5686 0.00000 330 8.5831 0.00000 331 8.6368 0.00000 332 8.6946 0.00000 333 8.6978 0.00000 334 8.7338 0.00000 335 8.7430 0.00000 336 8.7750 0.00000 337 8.7918 0.00000 338 8.7989 0.00000 339 8.8244 0.00000 340 8.8400 0.00000 341 8.9047 0.00000 342 8.9094 0.00000 343 8.9335 0.00000 344 9.0229 0.00000 345 9.0569 0.00000 346 9.0633 0.00000 347 9.0683 0.00000 348 9.1015 0.00000 349 9.1420 0.00000 350 9.1906 0.00000 351 9.2410 0.00000 352 9.2419 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9734 2.00000 2 -27.9734 2.00000 3 -27.6454 2.00000 4 -27.6453 2.00000 5 -27.5494 2.00000 6 -27.5494 2.00000 7 -27.5431 2.00000 8 -27.5430 2.00000 9 -23.4588 2.00000 10 -23.4493 2.00000 11 -23.3908 2.00000 12 -23.3877 2.00000 13 -23.1160 2.00000 14 -23.1104 2.00000 15 -23.0555 2.00000 16 -23.0506 2.00000 17 -19.9999 2.00000 18 -19.9679 2.00000 19 -19.9225 2.00000 20 -19.8799 2.00000 21 -19.7650 2.00000 22 -19.7571 2.00000 23 -19.7249 2.00000 24 -19.7246 2.00000 25 -19.6732 2.00000 26 -19.6584 2.00000 27 -19.6275 2.00000 28 -19.6247 2.00000 29 -19.5595 2.00000 30 -19.5570 2.00000 31 -19.5426 2.00000 32 -19.5421 2.00000 33 -19.5260 2.00000 34 -19.4906 2.00000 35 -19.4877 2.00000 36 -19.4814 2.00000 37 -19.2970 2.00000 38 -19.2666 2.00000 39 -19.2208 2.00000 40 -19.2207 2.00000 41 -19.2124 2.00000 42 -19.2020 2.00000 43 -19.1858 2.00000 44 -19.1840 2.00000 45 -19.1701 2.00000 46 -19.1579 2.00000 47 -19.1056 2.00000 48 -19.1000 2.00000 49 -19.0908 2.00000 50 -19.0485 2.00000 51 -18.9633 2.00000 52 -18.9305 2.00000 53 -18.9264 2.00000 54 -18.9209 2.00000 55 -18.8810 2.00000 56 -18.8652 2.00000 57 -18.8645 2.00000 58 -18.8642 2.00000 59 -18.8200 2.00000 60 -18.7993 2.00000 61 -18.7643 2.00000 62 -18.7400 2.00000 63 -13.4300 2.00000 64 -13.4295 2.00000 65 -12.8674 2.00000 66 -12.8624 2.00000 67 -12.7807 2.00000 68 -12.7798 2.00000 69 -12.7251 2.00000 70 -12.7208 2.00000 71 -11.4874 2.00000 72 -11.4868 2.00000 73 -11.4804 2.00000 74 -11.4784 2.00000 75 -11.4516 2.00000 76 -11.4511 2.00000 77 -11.1834 2.00000 78 -11.1785 2.00000 79 -11.1594 2.00000 80 -11.1538 2.00000 81 -11.1523 2.00000 82 -11.1489 2.00000 83 -11.1306 2.00000 84 -11.1251 2.00000 85 -11.0989 2.00000 86 -11.0953 2.00000 87 -11.0694 2.00000 88 -11.0650 2.00000 89 -11.0455 2.00000 90 -11.0420 2.00000 91 -11.0409 2.00000 92 -11.0395 2.00000 93 -11.0305 2.00000 94 -11.0277 2.00000 95 -9.4410 2.00000 96 -9.2516 2.00000 97 -9.2344 2.00000 98 -9.1069 2.00000 99 -9.0514 2.00000 100 -8.9035 2.00000 101 -8.8980 2.00000 102 -8.7389 2.00000 103 -8.0137 2.00000 104 -7.9410 2.00000 105 -7.8980 2.00000 106 -7.7028 2.00000 107 -7.6980 2.00000 108 -7.6648 2.00000 109 -7.6169 2.00000 110 -7.5770 2.00000 111 -7.5768 2.00000 112 -7.4935 2.00000 113 -7.4740 2.00000 114 -7.4468 2.00000 115 -7.4321 2.00000 116 -7.4185 2.00000 117 -7.3792 2.00000 118 -7.3288 2.00000 119 -7.3047 2.00000 120 -7.2972 2.00000 121 -7.2702 2.00000 122 -7.1824 2.00000 123 -7.1529 2.00000 124 -7.0832 2.00000 125 -7.0446 2.00000 126 -6.9395 2.00000 127 -6.9093 2.00000 128 -6.8925 2.00000 129 -6.7496 2.00000 130 -6.7162 2.00000 131 -6.6898 2.00000 132 -6.6479 2.00000 133 -6.5872 2.00000 134 -6.5808 2.00000 135 -6.5532 2.00000 136 -6.5122 2.00000 137 -6.3966 2.00000 138 -6.3435 2.00000 139 -6.2884 2.00000 140 -6.2775 2.00000 141 -6.2686 2.00000 142 -6.1610 2.00000 143 -6.1353 2.00000 144 -6.1310 2.00000 145 -5.9509 2.00000 146 -5.9317 2.00000 147 -5.7472 2.00000 148 -5.7060 2.00000 149 -5.3523 2.00000 150 -5.2772 2.00000 151 -5.1513 2.00000 152 -5.1280 2.00000 153 -4.9737 2.00000 154 -4.8799 2.00000 155 -4.8214 2.00000 156 -4.8189 2.00000 157 -4.8011 2.00000 158 -4.6614 2.00000 159 -4.6296 2.00000 160 -4.5925 2.00000 161 -4.5643 2.00000 162 -4.5405 2.00000 163 -4.4609 2.00000 164 -4.3624 2.00000 165 -4.3160 2.00000 166 -4.2809 2.00000 167 -4.2339 2.00000 168 -4.2074 2.00000 169 -3.8152 2.00000 170 -3.8058 2.00000 171 -3.7682 2.00000 172 -3.6521 2.00000 173 -3.6047 2.00000 174 -3.5686 2.00000 175 -3.4976 2.00000 176 -3.4662 2.00000 177 -3.4076 2.00000 178 -3.3600 2.00000 179 -3.3552 2.00000 180 -3.3142 2.00000 181 -3.3062 2.00000 182 -3.2603 2.00000 183 -3.2109 2.00000 184 -3.2073 2.00000 185 -3.1882 2.00000 186 -3.1862 2.00000 187 -3.1496 2.00000 188 -3.1446 2.00000 189 -3.1238 2.00000 190 -3.1090 2.00000 191 -3.0755 2.00000 192 -3.0540 2.00000 193 -3.0370 2.00000 194 -2.9721 2.00000 195 -2.9454 2.00000 196 -2.9155 2.00000 197 -2.8956 2.00000 198 -2.8687 2.00000 199 -2.8082 2.00000 200 -2.7769 2.00000 201 -2.7408 2.00000 202 -2.6654 2.00000 203 -2.6324 2.00000 204 -2.6141 2.00000 205 -2.6124 2.00000 206 -2.6028 2.00000 207 -2.5360 2.00000 208 -2.5232 2.00000 209 -2.4016 2.00000 210 -2.3893 2.00000 211 -2.3203 2.00000 212 -2.2964 2.00000 213 -2.2405 2.00000 214 -2.2342 2.00000 215 -2.1989 2.00000 216 -2.1898 2.00000 217 -2.1445 2.00000 218 -2.0253 2.00000 219 -2.0058 2.00000 220 -2.0036 2.00000 221 -1.9648 2.00000 222 -1.9475 2.00000 223 -1.8763 2.00000 224 -1.7882 2.00000 225 -1.7521 2.00000 226 -1.7470 2.00000 227 -1.7382 2.00000 228 -1.7311 2.00000 229 -1.5577 2.00000 230 -1.5522 2.00000 231 -1.5342 2.00000 232 -1.5288 2.00000 233 -1.5126 2.00000 234 -1.4765 2.00000 235 -1.4280 2.00000 236 -1.4039 2.00000 237 -1.3284 2.00000 238 -1.3040 2.00000 239 -1.2705 2.00000 240 -1.2280 2.00000 241 -1.2003 2.00000 242 -1.1872 2.00000 243 -1.1746 2.00000 244 -1.1701 2.00000 245 -1.1434 2.00000 246 -1.1040 2.00000 247 -1.0804 2.00000 248 -1.0614 2.00000 249 -1.0378 2.00000 250 -1.0362 2.00000 251 -1.0004 2.00000 252 -0.9930 2.00000 253 -0.9670 2.00000 254 -0.9532 2.00000 255 -0.9398 2.00000 256 -0.9227 2.00000 257 -0.9116 2.00000 258 -0.9045 2.00000 259 -0.8956 2.00000 260 -0.8893 2.00000 261 -0.8638 2.00000 262 -0.8598 2.00000 263 -0.8466 2.00000 264 -0.8249 2.00000 265 -0.8020 2.00000 266 -0.8002 2.00000 267 -0.7547 2.00000 268 -0.7534 2.00000 269 -0.7363 2.00000 270 -0.7179 2.00000 271 -0.7109 2.00000 272 -0.6559 2.00000 273 -0.6549 2.00000 274 -0.6451 2.00000 275 -0.5751 2.00000 276 -0.5733 2.00000 277 -0.5526 2.00000 278 -0.5413 2.00000 279 -0.3663 2.00000 280 -0.3408 2.00000 281 5.2387 0.00000 282 5.4660 0.00000 283 6.2287 0.00000 284 6.2340 0.00000 285 6.3591 0.00000 286 6.4498 0.00000 287 6.5888 0.00000 288 6.7936 0.00000 289 6.8014 0.00000 290 6.8806 0.00000 291 7.0349 0.00000 292 7.0669 0.00000 293 7.1232 0.00000 294 7.1543 0.00000 295 7.2731 0.00000 296 7.3353 0.00000 297 7.3372 0.00000 298 7.3488 0.00000 299 7.3726 0.00000 300 7.6145 0.00000 301 7.6146 0.00000 302 7.6312 0.00000 303 7.7276 0.00000 304 7.7735 0.00000 305 7.7814 0.00000 306 7.8248 0.00000 307 7.8672 0.00000 308 7.9360 0.00000 309 7.9555 0.00000 310 8.0386 0.00000 311 8.0410 0.00000 312 8.0632 0.00000 313 8.0723 0.00000 314 8.0854 0.00000 315 8.1253 0.00000 316 8.1978 0.00000 317 8.2219 0.00000 318 8.2437 0.00000 319 8.2503 0.00000 320 8.2842 0.00000 321 8.3391 0.00000 322 8.3986 0.00000 323 8.4089 0.00000 324 8.4161 0.00000 325 8.4875 0.00000 326 8.5103 0.00000 327 8.5308 0.00000 328 8.5640 0.00000 329 8.5656 0.00000 330 8.5737 0.00000 331 8.5975 0.00000 332 8.7481 0.00000 333 8.7528 0.00000 334 8.7613 0.00000 335 8.7920 0.00000 336 8.7962 0.00000 337 8.8244 0.00000 338 8.8757 0.00000 339 8.8910 0.00000 340 8.9083 0.00000 341 8.9114 0.00000 342 8.9351 0.00000 343 8.9793 0.00000 344 8.9845 0.00000 345 9.0745 0.00000 346 9.0828 0.00000 347 9.1021 0.00000 348 9.1179 0.00000 349 9.1195 0.00000 350 9.1262 0.00000 351 9.2267 0.00000 352 9.2837 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9734 2.00000 2 -27.9734 2.00000 3 -27.6454 2.00000 4 -27.6454 2.00000 5 -27.5494 2.00000 6 -27.5494 2.00000 7 -27.5430 2.00000 8 -27.5430 2.00000 9 -23.4580 2.00000 10 -23.4502 2.00000 11 -23.3917 2.00000 12 -23.3868 2.00000 13 -23.1166 2.00000 14 -23.1099 2.00000 15 -23.0550 2.00000 16 -23.0512 2.00000 17 -19.9998 2.00000 18 -19.9682 2.00000 19 -19.9225 2.00000 20 -19.8805 2.00000 21 -19.7622 2.00000 22 -19.7559 2.00000 23 -19.7279 2.00000 24 -19.7262 2.00000 25 -19.6716 2.00000 26 -19.6589 2.00000 27 -19.6281 2.00000 28 -19.6265 2.00000 29 -19.5585 2.00000 30 -19.5573 2.00000 31 -19.5430 2.00000 32 -19.5427 2.00000 33 -19.5241 2.00000 34 -19.4957 2.00000 35 -19.4848 2.00000 36 -19.4802 2.00000 37 -19.2935 2.00000 38 -19.2699 2.00000 39 -19.2252 2.00000 40 -19.2167 2.00000 41 -19.2137 2.00000 42 -19.2034 2.00000 43 -19.1869 2.00000 44 -19.1828 2.00000 45 -19.1696 2.00000 46 -19.1586 2.00000 47 -19.1051 2.00000 48 -19.1007 2.00000 49 -19.0820 2.00000 50 -19.0543 2.00000 51 -18.9647 2.00000 52 -18.9307 2.00000 53 -18.9255 2.00000 54 -18.9212 2.00000 55 -18.8816 2.00000 56 -18.8653 2.00000 57 -18.8649 2.00000 58 -18.8628 2.00000 59 -18.8202 2.00000 60 -18.7994 2.00000 61 -18.7643 2.00000 62 -18.7402 2.00000 63 -13.4299 2.00000 64 -13.4296 2.00000 65 -12.8652 2.00000 66 -12.8648 2.00000 67 -12.7805 2.00000 68 -12.7799 2.00000 69 -12.7229 2.00000 70 -12.7227 2.00000 71 -11.4875 2.00000 72 -11.4871 2.00000 73 -11.4797 2.00000 74 -11.4789 2.00000 75 -11.4515 2.00000 76 -11.4512 2.00000 77 -11.1813 2.00000 78 -11.1813 2.00000 79 -11.1590 2.00000 80 -11.1586 2.00000 81 -11.1476 2.00000 82 -11.1475 2.00000 83 -11.1292 2.00000 84 -11.1289 2.00000 85 -11.0967 2.00000 86 -11.0967 2.00000 87 -11.0672 2.00000 88 -11.0671 2.00000 89 -11.0439 2.00000 90 -11.0437 2.00000 91 -11.0405 2.00000 92 -11.0403 2.00000 93 -11.0291 2.00000 94 -11.0289 2.00000 95 -9.4416 2.00000 96 -9.2505 2.00000 97 -9.2320 2.00000 98 -9.0998 2.00000 99 -9.0542 2.00000 100 -8.9141 2.00000 101 -8.8989 2.00000 102 -8.7344 2.00000 103 -8.0123 2.00000 104 -7.9438 2.00000 105 -7.8959 2.00000 106 -7.7071 2.00000 107 -7.7037 2.00000 108 -7.6464 2.00000 109 -7.6203 2.00000 110 -7.5762 2.00000 111 -7.5609 2.00000 112 -7.5517 2.00000 113 -7.4878 2.00000 114 -7.4367 2.00000 115 -7.4143 2.00000 116 -7.3796 2.00000 117 -7.3675 2.00000 118 -7.3533 2.00000 119 -7.2963 2.00000 120 -7.2830 2.00000 121 -7.2714 2.00000 122 -7.1876 2.00000 123 -7.1666 2.00000 124 -7.0839 2.00000 125 -7.0595 2.00000 126 -6.9309 2.00000 127 -6.8963 2.00000 128 -6.8904 2.00000 129 -6.7585 2.00000 130 -6.7327 2.00000 131 -6.6922 2.00000 132 -6.6733 2.00000 133 -6.5770 2.00000 134 -6.5503 2.00000 135 -6.5482 2.00000 136 -6.5419 2.00000 137 -6.3793 2.00000 138 -6.3060 2.00000 139 -6.3035 2.00000 140 -6.2943 2.00000 141 -6.2649 2.00000 142 -6.1531 2.00000 143 -6.1476 2.00000 144 -6.1353 2.00000 145 -5.9455 2.00000 146 -5.9353 2.00000 147 -5.7352 2.00000 148 -5.7191 2.00000 149 -5.3270 2.00000 150 -5.2875 2.00000 151 -5.1562 2.00000 152 -5.1490 2.00000 153 -4.9282 2.00000 154 -4.9248 2.00000 155 -4.8355 2.00000 156 -4.8017 2.00000 157 -4.7504 2.00000 158 -4.7241 2.00000 159 -4.5962 2.00000 160 -4.5781 2.00000 161 -4.5761 2.00000 162 -4.5502 2.00000 163 -4.4246 2.00000 164 -4.4151 2.00000 165 -4.3155 2.00000 166 -4.2876 2.00000 167 -4.2381 2.00000 168 -4.2024 2.00000 169 -3.8210 2.00000 170 -3.8090 2.00000 171 -3.7598 2.00000 172 -3.6374 2.00000 173 -3.5931 2.00000 174 -3.5908 2.00000 175 -3.5092 2.00000 176 -3.4514 2.00000 177 -3.3886 2.00000 178 -3.3504 2.00000 179 -3.3504 2.00000 180 -3.3421 2.00000 181 -3.3212 2.00000 182 -3.2464 2.00000 183 -3.2269 2.00000 184 -3.2134 2.00000 185 -3.1941 2.00000 186 -3.1759 2.00000 187 -3.1641 2.00000 188 -3.1271 2.00000 189 -3.1150 2.00000 190 -3.0983 2.00000 191 -3.0731 2.00000 192 -3.0530 2.00000 193 -3.0414 2.00000 194 -2.9495 2.00000 195 -2.9419 2.00000 196 -2.9198 2.00000 197 -2.8800 2.00000 198 -2.8593 2.00000 199 -2.7877 2.00000 200 -2.7812 2.00000 201 -2.7414 2.00000 202 -2.7331 2.00000 203 -2.6348 2.00000 204 -2.6312 2.00000 205 -2.6063 2.00000 206 -2.5813 2.00000 207 -2.5391 2.00000 208 -2.5315 2.00000 209 -2.3953 2.00000 210 -2.3630 2.00000 211 -2.3146 2.00000 212 -2.2935 2.00000 213 -2.2528 2.00000 214 -2.2440 2.00000 215 -2.1870 2.00000 216 -2.1755 2.00000 217 -2.1655 2.00000 218 -2.0413 2.00000 219 -2.0360 2.00000 220 -1.9672 2.00000 221 -1.9630 2.00000 222 -1.9491 2.00000 223 -1.8836 2.00000 224 -1.7842 2.00000 225 -1.7630 2.00000 226 -1.7542 2.00000 227 -1.7448 2.00000 228 -1.7334 2.00000 229 -1.5620 2.00000 230 -1.5444 2.00000 231 -1.5367 2.00000 232 -1.5280 2.00000 233 -1.4866 2.00000 234 -1.4731 2.00000 235 -1.4327 2.00000 236 -1.3958 2.00000 237 -1.3320 2.00000 238 -1.3159 2.00000 239 -1.2690 2.00000 240 -1.2235 2.00000 241 -1.2024 2.00000 242 -1.1877 2.00000 243 -1.1762 2.00000 244 -1.1708 2.00000 245 -1.1247 2.00000 246 -1.1224 2.00000 247 -1.0892 2.00000 248 -1.0472 2.00000 249 -1.0440 2.00000 250 -1.0216 2.00000 251 -1.0000 2.00000 252 -0.9975 2.00000 253 -0.9851 2.00000 254 -0.9793 2.00000 255 -0.9512 2.00000 256 -0.9300 2.00000 257 -0.9017 2.00000 258 -0.8893 2.00000 259 -0.8892 2.00000 260 -0.8757 2.00000 261 -0.8597 2.00000 262 -0.8364 2.00000 263 -0.8189 2.00000 264 -0.8160 2.00000 265 -0.8015 2.00000 266 -0.7917 2.00000 267 -0.7895 2.00000 268 -0.7690 2.00000 269 -0.7261 2.00000 270 -0.7195 2.00000 271 -0.7024 2.00000 272 -0.6822 2.00000 273 -0.6509 2.00000 274 -0.6478 2.00000 275 -0.6057 2.00000 276 -0.5781 2.00000 277 -0.5636 2.00000 278 -0.4891 2.00000 279 -0.3666 2.00000 280 -0.3582 2.00000 281 5.4099 0.00000 282 5.6977 0.00000 283 5.8050 0.00000 284 5.8834 0.00000 285 6.4129 0.00000 286 6.4841 0.00000 287 6.6267 0.00000 288 6.7596 0.00000 289 6.7679 0.00000 290 6.9091 0.00000 291 7.0982 0.00000 292 7.0987 0.00000 293 7.1856 0.00000 294 7.2779 0.00000 295 7.3153 0.00000 296 7.3694 0.00000 297 7.3719 0.00000 298 7.4639 0.00000 299 7.5204 0.00000 300 7.5233 0.00000 301 7.5915 0.00000 302 7.6426 0.00000 303 7.6567 0.00000 304 7.7899 0.00000 305 7.8290 0.00000 306 7.8311 0.00000 307 7.8895 0.00000 308 7.9209 0.00000 309 7.9221 0.00000 310 7.9621 0.00000 311 8.0333 0.00000 312 8.0381 0.00000 313 8.0661 0.00000 314 8.1085 0.00000 315 8.1289 0.00000 316 8.1683 0.00000 317 8.2044 0.00000 318 8.2141 0.00000 319 8.2524 0.00000 320 8.2615 0.00000 321 8.3673 0.00000 322 8.3779 0.00000 323 8.4080 0.00000 324 8.4244 0.00000 325 8.4724 0.00000 326 8.4796 0.00000 327 8.5056 0.00000 328 8.5278 0.00000 329 8.5477 0.00000 330 8.5776 0.00000 331 8.6378 0.00000 332 8.6422 0.00000 333 8.6729 0.00000 334 8.7070 0.00000 335 8.7589 0.00000 336 8.8003 0.00000 337 8.8081 0.00000 338 8.8133 0.00000 339 8.8557 0.00000 340 8.9218 0.00000 341 8.9390 0.00000 342 8.9838 0.00000 343 9.0428 0.00000 344 9.0488 0.00000 345 9.0997 0.00000 346 9.1024 0.00000 347 9.1504 0.00000 348 9.1543 0.00000 349 9.1701 0.00000 350 9.1889 0.00000 351 9.1908 0.00000 352 9.2778 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9734 2.00000 2 -27.9734 2.00000 3 -27.6454 2.00000 4 -27.6453 2.00000 5 -27.5494 2.00000 6 -27.5494 2.00000 7 -27.5431 2.00000 8 -27.5430 2.00000 9 -23.4572 2.00000 10 -23.4510 2.00000 11 -23.3926 2.00000 12 -23.3860 2.00000 13 -23.1171 2.00000 14 -23.1094 2.00000 15 -23.0545 2.00000 16 -23.0518 2.00000 17 -20.0004 2.00000 18 -19.9675 2.00000 19 -19.9229 2.00000 20 -19.8798 2.00000 21 -19.7592 2.00000 22 -19.7568 2.00000 23 -19.7315 2.00000 24 -19.7270 2.00000 25 -19.6684 2.00000 26 -19.6593 2.00000 27 -19.6285 2.00000 28 -19.6278 2.00000 29 -19.5583 2.00000 30 -19.5580 2.00000 31 -19.5468 2.00000 32 -19.5381 2.00000 33 -19.5233 2.00000 34 -19.4995 2.00000 35 -19.4848 2.00000 36 -19.4775 2.00000 37 -19.2894 2.00000 38 -19.2722 2.00000 39 -19.2310 2.00000 40 -19.2176 2.00000 41 -19.2105 2.00000 42 -19.2044 2.00000 43 -19.1893 2.00000 44 -19.1791 2.00000 45 -19.1697 2.00000 46 -19.1600 2.00000 47 -19.1090 2.00000 48 -19.0911 2.00000 49 -19.0792 2.00000 50 -19.0597 2.00000 51 -18.9642 2.00000 52 -18.9307 2.00000 53 -18.9265 2.00000 54 -18.9218 2.00000 55 -18.8823 2.00000 56 -18.8660 2.00000 57 -18.8635 2.00000 58 -18.8621 2.00000 59 -18.8201 2.00000 60 -18.7995 2.00000 61 -18.7644 2.00000 62 -18.7404 2.00000 63 -13.4304 2.00000 64 -13.4292 2.00000 65 -12.8671 2.00000 66 -12.8629 2.00000 67 -12.7813 2.00000 68 -12.7789 2.00000 69 -12.7250 2.00000 70 -12.7206 2.00000 71 -11.4875 2.00000 72 -11.4872 2.00000 73 -11.4812 2.00000 74 -11.4776 2.00000 75 -11.4514 2.00000 76 -11.4513 2.00000 77 -11.1833 2.00000 78 -11.1786 2.00000 79 -11.1590 2.00000 80 -11.1547 2.00000 81 -11.1530 2.00000 82 -11.1484 2.00000 83 -11.1315 2.00000 84 -11.1244 2.00000 85 -11.0985 2.00000 86 -11.0963 2.00000 87 -11.0698 2.00000 88 -11.0645 2.00000 89 -11.0457 2.00000 90 -11.0416 2.00000 91 -11.0416 2.00000 92 -11.0392 2.00000 93 -11.0305 2.00000 94 -11.0275 2.00000 95 -9.4421 2.00000 96 -9.2483 2.00000 97 -9.2293 2.00000 98 -9.0910 2.00000 99 -9.0614 2.00000 100 -8.9156 2.00000 101 -8.9079 2.00000 102 -8.7294 2.00000 103 -8.0146 2.00000 104 -7.9412 2.00000 105 -7.8945 2.00000 106 -7.7228 2.00000 107 -7.6908 2.00000 108 -7.6534 2.00000 109 -7.6180 2.00000 110 -7.5996 2.00000 111 -7.5687 2.00000 112 -7.4903 2.00000 113 -7.4884 2.00000 114 -7.4390 2.00000 115 -7.4290 2.00000 116 -7.4020 2.00000 117 -7.3740 2.00000 118 -7.3095 2.00000 119 -7.2871 2.00000 120 -7.2849 2.00000 121 -7.2833 2.00000 122 -7.1947 2.00000 123 -7.1769 2.00000 124 -7.1026 2.00000 125 -7.0419 2.00000 126 -6.9203 2.00000 127 -6.8909 2.00000 128 -6.8778 2.00000 129 -6.7805 2.00000 130 -6.7574 2.00000 131 -6.6804 2.00000 132 -6.6357 2.00000 133 -6.6168 2.00000 134 -6.6165 2.00000 135 -6.5224 2.00000 136 -6.5022 2.00000 137 -6.3607 2.00000 138 -6.3066 2.00000 139 -6.3061 2.00000 140 -6.2932 2.00000 141 -6.2637 2.00000 142 -6.1791 2.00000 143 -6.1343 2.00000 144 -6.1291 2.00000 145 -5.9609 2.00000 146 -5.9158 2.00000 147 -5.7345 2.00000 148 -5.7266 2.00000 149 -5.3389 2.00000 150 -5.2305 2.00000 151 -5.1955 2.00000 152 -5.1452 2.00000 153 -4.9491 2.00000 154 -4.9181 2.00000 155 -4.8371 2.00000 156 -4.8015 2.00000 157 -4.7868 2.00000 158 -4.6574 2.00000 159 -4.6128 2.00000 160 -4.5729 2.00000 161 -4.5655 2.00000 162 -4.5565 2.00000 163 -4.4643 2.00000 164 -4.4029 2.00000 165 -4.3099 2.00000 166 -4.2960 2.00000 167 -4.2320 2.00000 168 -4.2094 2.00000 169 -3.8137 2.00000 170 -3.8080 2.00000 171 -3.7735 2.00000 172 -3.6326 2.00000 173 -3.6164 2.00000 174 -3.5660 2.00000 175 -3.4838 2.00000 176 -3.4409 2.00000 177 -3.3821 2.00000 178 -3.3762 2.00000 179 -3.3455 2.00000 180 -3.3382 2.00000 181 -3.3157 2.00000 182 -3.2723 2.00000 183 -3.2317 2.00000 184 -3.2106 2.00000 185 -3.1731 2.00000 186 -3.1667 2.00000 187 -3.1604 2.00000 188 -3.1250 2.00000 189 -3.1096 2.00000 190 -3.0954 2.00000 191 -3.0828 2.00000 192 -3.0471 2.00000 193 -3.0400 2.00000 194 -2.9786 2.00000 195 -2.9525 2.00000 196 -2.9428 2.00000 197 -2.8768 2.00000 198 -2.8302 2.00000 199 -2.8009 2.00000 200 -2.7681 2.00000 201 -2.7333 2.00000 202 -2.7192 2.00000 203 -2.6370 2.00000 204 -2.6316 2.00000 205 -2.6147 2.00000 206 -2.5683 2.00000 207 -2.5349 2.00000 208 -2.5234 2.00000 209 -2.4324 2.00000 210 -2.3499 2.00000 211 -2.3052 2.00000 212 -2.2912 2.00000 213 -2.2641 2.00000 214 -2.2408 2.00000 215 -2.1933 2.00000 216 -2.1659 2.00000 217 -2.1640 2.00000 218 -2.0539 2.00000 219 -1.9989 2.00000 220 -1.9950 2.00000 221 -1.9644 2.00000 222 -1.9623 2.00000 223 -1.8869 2.00000 224 -1.7824 2.00000 225 -1.7790 2.00000 226 -1.7570 2.00000 227 -1.7474 2.00000 228 -1.7334 2.00000 229 -1.5578 2.00000 230 -1.5437 2.00000 231 -1.5341 2.00000 232 -1.5263 2.00000 233 -1.4742 2.00000 234 -1.4707 2.00000 235 -1.4240 2.00000 236 -1.3928 2.00000 237 -1.3348 2.00000 238 -1.3044 2.00000 239 -1.2590 2.00000 240 -1.2584 2.00000 241 -1.2155 2.00000 242 -1.2065 2.00000 243 -1.1770 2.00000 244 -1.1737 2.00000 245 -1.1452 2.00000 246 -1.1264 2.00000 247 -1.0684 2.00000 248 -1.0591 2.00000 249 -1.0390 2.00000 250 -1.0125 2.00000 251 -0.9994 2.00000 252 -0.9982 2.00000 253 -0.9544 2.00000 254 -0.9466 2.00000 255 -0.9228 2.00000 256 -0.9167 2.00000 257 -0.9164 2.00000 258 -0.9148 2.00000 259 -0.8926 2.00000 260 -0.8638 2.00000 261 -0.8615 2.00000 262 -0.8536 2.00000 263 -0.8521 2.00000 264 -0.8241 2.00000 265 -0.8131 2.00000 266 -0.7865 2.00000 267 -0.7590 2.00000 268 -0.7479 2.00000 269 -0.7255 2.00000 270 -0.7237 2.00000 271 -0.7032 2.00000 272 -0.6757 2.00000 273 -0.6539 2.00000 274 -0.6490 2.00000 275 -0.6242 2.00000 276 -0.5969 2.00000 277 -0.5556 2.00000 278 -0.4926 2.00000 279 -0.3576 2.00000 280 -0.3557 2.00000 281 5.4970 0.00000 282 5.7230 0.00000 283 5.9572 0.00000 284 5.9988 0.00000 285 6.0580 0.00000 286 6.2256 0.00000 287 6.3735 0.00000 288 6.7136 0.00000 289 7.0047 0.00000 290 7.0152 0.00000 291 7.1758 0.00000 292 7.2199 0.00000 293 7.2459 0.00000 294 7.3079 0.00000 295 7.3396 0.00000 296 7.3812 0.00000 297 7.4039 0.00000 298 7.4071 0.00000 299 7.4607 0.00000 300 7.5829 0.00000 301 7.6161 0.00000 302 7.6581 0.00000 303 7.7707 0.00000 304 7.7822 0.00000 305 7.7875 0.00000 306 7.8510 0.00000 307 7.8860 0.00000 308 7.8899 0.00000 309 7.9100 0.00000 310 7.9875 0.00000 311 8.0037 0.00000 312 8.0584 0.00000 313 8.0813 0.00000 314 8.1284 0.00000 315 8.1327 0.00000 316 8.1501 0.00000 317 8.1618 0.00000 318 8.2282 0.00000 319 8.2390 0.00000 320 8.2745 0.00000 321 8.2981 0.00000 322 8.3387 0.00000 323 8.3855 0.00000 324 8.3857 0.00000 325 8.4189 0.00000 326 8.4311 0.00000 327 8.4674 0.00000 328 8.5455 0.00000 329 8.5690 0.00000 330 8.6068 0.00000 331 8.6190 0.00000 332 8.6629 0.00000 333 8.7116 0.00000 334 8.7679 0.00000 335 8.7745 0.00000 336 8.7936 0.00000 337 8.7979 0.00000 338 8.8577 0.00000 339 8.8766 0.00000 340 8.8996 0.00000 341 8.9120 0.00000 342 8.9145 0.00000 343 8.9271 0.00000 344 9.0494 0.00000 345 9.0597 0.00000 346 9.1056 0.00000 347 9.1719 0.00000 348 9.2122 0.00000 349 9.2315 0.00000 350 9.2396 0.00000 351 9.2642 0.00000 352 9.2644 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.155 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.155 -2.163 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.722 0.000 -0.000 -16.477 0.000 -0.000 -0.001 -0.001 0.000 -16.725 0.001 0.000 -16.479 0.001 -0.001 -0.001 -0.000 0.001 -16.724 -0.000 0.001 -16.478 0.000 0.000 -16.477 0.000 -0.000 -16.227 0.000 -0.000 -0.001 -0.001 0.000 -16.479 0.001 0.000 -16.230 0.001 -0.001 -0.001 -0.000 0.001 -16.478 -0.000 0.001 -16.229 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.225 0.000 0.086 0.013 0.000 -0.075 0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.410 0.000 0.000 -1.381 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.018 0.086 0.000 3.237 0.003 0.000 -1.244 0.007 0.000 0.000 0.033 -0.013 -0.005 -0.025 0.013 0.000 0.003 3.334 0.000 0.007 -1.325 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.381 0.000 0.000 1.363 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.075 0.000 -1.244 0.007 0.000 1.261 -0.016 0.000 0.000 -0.027 0.014 0.004 0.025 0.001 0.000 0.007 -1.325 0.000 -0.016 1.325 0.000 0.000 0.014 0.008 0.013 0.000 0.000 0.036 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2999224 Edisp (eV): -12.72638 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.28582 1161.28582 1161.28582 Ewald -5428.92692 -8342.37412 -7297.14573 0.00000 -0.00000 407.19469 Hartree 5821.13599 3865.13141 4331.16035 0.00000 -0.00000 271.64552 E(xc) -2509.64906 -2514.22530 -2510.89032 0.00014 0.00002 1.26382 Local -8680.74445 -4023.38951 -5330.13633 0.00179 0.00001 -655.18923 n-local -688.12126 -696.71159 -688.32899 -0.01455 -0.00028 -1.94341 augment 157.03697 170.42913 156.19004 -0.00175 0.00014 -0.66061 Kinetic 10181.18599 10394.66849 10191.65406 0.06264 0.00113 -22.38419 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83631 -14.93338 -13.58740 -0.00000 0.00000 0.35483 ------------------------------------------------------------------------------------- Total -0.63322 -0.11905 0.20150 0.00000 0.00000 0.28143 in kB -0.68231 -0.12827 0.21712 0.00000 0.00000 0.30324 external pressure = -0.20 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.91 direct lattice vectors reciprocal lattice vectors 19.740530999 0.000000000 -0.111416150 0.050683474 -0.062543147 0.004655461 9.870265500 7.994481008 -0.055708075 0.000000000 0.125086294 0.000000000 -0.865881392 0.000000000 9.426752958 0.000599035 0.000000000 0.106136089 length of vectors 19.740845415 12.701849118 9.466436601 0.080635805 0.125086294 0.106137780 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.113E-04 0.488E+02 0.126E+03 -.591E-11 -.494E+02 0.564E+00 0.271E-19 0.499E+00 -.209E-02 -.557E-06 -.920E-03 0.127E+03 -.113E-04 -.488E+02 -.126E+03 0.592E-11 0.494E+02 -.564E+00 -.271E-19 -.499E+00 0.209E-02 0.557E-06 0.920E-03 -.133E+03 0.146E-05 0.596E+02 0.133E+03 -.228E-11 -.598E+02 0.655E+00 0.000E+00 0.166E+00 0.357E-02 0.437E-06 0.146E-02 0.133E+03 -.146E-05 -.596E+02 -.133E+03 0.212E-11 0.598E+02 -.655E+00 0.000E+00 -.166E+00 -.357E-02 -.437E-06 -.146E-02 -.346E+02 -.766E+02 -.649E+02 0.341E+02 0.759E+02 0.654E+02 0.479E+00 0.582E+00 -.439E+00 0.130E-02 0.150E-02 -.220E-02 0.346E+02 -.766E+02 0.649E+02 -.341E+02 0.759E+02 -.654E+02 -.479E+00 0.582E+00 0.439E+00 -.130E-02 0.150E-02 0.220E-02 0.346E+02 0.766E+02 0.649E+02 -.341E+02 -.759E+02 -.654E+02 -.479E+00 -.582E+00 0.439E+00 -.130E-02 -.150E-02 0.220E-02 -.346E+02 0.766E+02 -.649E+02 0.341E+02 -.759E+02 0.654E+02 0.479E+00 -.582E+00 -.439E+00 0.130E-02 -.150E-02 -.220E-02 -.695E-12 0.902E-14 -.217E-11 0.618E-13 -.160E-13 0.361E-13 -.126E-28 0.000E+00 -.101E-27 -.949E-12 -.707E-12 -.196E-12 0.389E-13 0.613E-13 0.107E-13 -.344E-11 -.155E-14 0.510E-11 0.316E-28 0.000E+00 0.000E+00 -.994E-12 -.351E-12 -.178E-11 -.508E-13 -.103E-13 -.332E-13 0.218E-12 0.341E-12 0.885E-13 0.216E-27 0.000E+00 0.126E-28 0.219E-12 -.332E-12 0.956E-12 -.487E-12 -.365E-12 0.187E-11 0.203E-12 -.309E-12 0.824E-13 -.243E-27 0.000E+00 -.252E-28 0.109E-11 0.705E-12 -.616E-12 -.153E+01 0.120E+01 0.272E+01 0.148E+01 -.105E+01 -.314E+01 0.600E-01 -.136E+00 0.426E+00 -.384E-04 0.385E-03 0.103E-02 0.153E+01 0.120E+01 -.272E+01 -.148E+01 -.105E+01 0.314E+01 -.600E-01 -.136E+00 -.426E+00 0.385E-04 0.385E-03 -.103E-02 0.153E+01 -.120E+01 -.272E+01 -.148E+01 0.105E+01 0.314E+01 -.600E-01 0.136E+00 -.426E+00 0.384E-04 -.385E-03 -.103E-02 -.153E+01 -.120E+01 0.272E+01 0.148E+01 0.105E+01 -.314E+01 0.600E-01 0.136E+00 0.426E+00 -.385E-04 -.385E-03 0.103E-02 -.553E+02 -.497E+00 -.316E+01 0.542E+02 -.124E+01 0.390E+01 0.110E+01 0.177E+01 -.767E+00 -.121E-02 0.946E-03 0.259E-03 0.553E+02 -.497E+00 0.316E+01 -.542E+02 -.124E+01 -.390E+01 -.110E+01 0.177E+01 0.767E+00 0.121E-02 0.946E-03 -.259E-03 0.553E+02 0.497E+00 0.316E+01 -.542E+02 0.124E+01 -.390E+01 -.110E+01 -.177E+01 0.767E+00 0.121E-02 -.946E-03 -.259E-03 -.553E+02 0.497E+00 -.316E+01 0.542E+02 0.124E+01 0.390E+01 0.110E+01 -.177E+01 -.767E+00 -.121E-02 -.946E-03 0.259E-03 0.483E+02 0.225E+01 0.104E+02 -.508E+02 -.102E+01 -.102E+02 0.244E+01 -.123E+01 -.126E+00 -.189E-02 0.144E-02 -.157E-02 -.483E+02 0.225E+01 -.104E+02 0.508E+02 -.102E+01 0.102E+02 -.244E+01 -.123E+01 0.126E+00 0.189E-02 0.144E-02 0.157E-02 -.483E+02 -.225E+01 -.104E+02 0.508E+02 0.102E+01 0.102E+02 -.244E+01 0.123E+01 0.126E+00 0.189E-02 -.144E-02 0.157E-02 0.483E+02 -.225E+01 0.104E+02 -.508E+02 0.102E+01 -.102E+02 0.244E+01 0.123E+01 -.126E+00 -.189E-02 -.144E-02 -.157E-02 0.120E+02 -.538E-05 -.545E+02 -.124E+02 0.373E-12 0.547E+02 0.402E+00 -.542E-19 -.205E+00 0.453E-03 0.371E-06 0.719E-02 -.120E+02 0.538E-05 0.545E+02 0.124E+02 -.411E-12 -.547E+02 -.402E+00 0.542E-19 0.205E+00 -.453E-03 -.371E-06 -.719E-02 0.327E+02 -.235E-06 0.730E+02 -.333E+02 -.664E-11 -.736E+02 0.595E+00 0.000E+00 0.576E+00 0.112E-02 0.379E-06 0.427E-02 -.327E+02 0.235E-06 -.730E+02 0.333E+02 0.667E-11 0.736E+02 -.595E+00 0.000E+00 -.576E+00 -.112E-02 -.379E-06 -.427E-02 0.191E+02 -.785E+02 0.297E+02 -.194E+02 0.787E+02 -.301E+02 0.296E+00 -.118E+00 0.296E+00 0.550E-03 0.319E-02 0.652E-05 -.191E+02 -.785E+02 -.297E+02 0.194E+02 0.787E+02 0.301E+02 -.296E+00 -.118E+00 -.296E+00 -.550E-03 0.320E-02 -.641E-05 -.191E+02 0.785E+02 -.297E+02 0.194E+02 -.787E+02 0.301E+02 -.296E+00 0.118E+00 -.296E+00 -.550E-03 -.319E-02 -.652E-05 0.191E+02 0.785E+02 0.297E+02 -.194E+02 -.787E+02 -.301E+02 0.296E+00 0.118E+00 0.296E+00 0.550E-03 -.320E-02 0.641E-05 0.248E+02 -.217E+03 0.962E+02 -.347E+02 0.253E+03 -.116E+03 0.100E+02 -.357E+02 0.195E+02 -.208E-02 0.293E-02 -.248E-02 -.248E+02 -.217E+03 -.962E+02 0.347E+02 0.253E+03 0.116E+03 -.100E+02 -.357E+02 -.195E+02 0.208E-02 0.293E-02 0.248E-02 -.248E+02 0.217E+03 -.962E+02 0.347E+02 -.253E+03 0.116E+03 -.100E+02 0.357E+02 -.195E+02 0.208E-02 -.293E-02 0.248E-02 0.248E+02 0.217E+03 0.962E+02 -.347E+02 -.253E+03 -.116E+03 0.100E+02 0.357E+02 0.195E+02 -.208E-02 -.293E-02 -.248E-02 0.712E+01 0.225E+03 0.112E+03 -.157E+02 -.261E+03 -.134E+03 0.865E+01 0.363E+02 0.219E+02 -.933E-03 -.114E-02 0.140E-02 -.712E+01 0.225E+03 -.112E+03 0.157E+02 -.261E+03 0.134E+03 -.865E+01 0.363E+02 -.219E+02 0.933E-03 -.114E-02 -.140E-02 -.712E+01 -.225E+03 -.112E+03 0.157E+02 0.261E+03 0.134E+03 -.865E+01 -.363E+02 -.219E+02 0.933E-03 0.114E-02 -.140E-02 0.712E+01 -.225E+03 0.112E+03 -.157E+02 0.261E+03 -.134E+03 0.865E+01 -.363E+02 0.219E+02 -.933E-03 0.114E-02 0.140E-02 0.358E+02 0.405E+01 -.234E+03 -.503E+02 -.495E+01 0.275E+03 0.145E+02 0.889E+00 -.415E+02 -.152E-02 0.166E-02 0.177E-02 -.358E+02 0.405E+01 0.234E+03 0.503E+02 -.495E+01 -.275E+03 -.145E+02 0.889E+00 0.415E+02 0.152E-02 0.166E-02 -.177E-02 -.358E+02 -.405E+01 0.234E+03 0.503E+02 0.495E+01 -.275E+03 -.145E+02 -.889E+00 0.415E+02 0.152E-02 -.166E-02 -.177E-02 0.358E+02 -.405E+01 -.234E+03 -.503E+02 0.495E+01 0.275E+03 0.145E+02 -.889E+00 -.415E+02 -.152E-02 -.166E-02 0.177E-02 -.111E+02 -.201E+03 0.106E+03 0.262E+01 0.235E+03 -.123E+03 0.857E+01 -.339E+02 0.175E+02 0.683E-03 0.648E-03 0.266E-02 0.111E+02 -.201E+03 -.106E+03 -.262E+01 0.235E+03 0.123E+03 -.857E+01 -.339E+02 -.175E+02 -.683E-03 0.648E-03 -.266E-02 0.111E+02 0.201E+03 -.106E+03 -.262E+01 -.235E+03 0.123E+03 -.857E+01 0.339E+02 -.175E+02 -.683E-03 -.648E-03 -.266E-02 -.111E+02 0.201E+03 0.106E+03 0.262E+01 -.235E+03 -.123E+03 0.857E+01 0.339E+02 0.175E+02 0.683E-03 -.648E-03 0.266E-02 0.138E+02 0.194E+03 0.108E+03 -.245E+02 -.227E+03 -.125E+03 0.108E+02 0.324E+02 0.176E+02 0.115E-02 -.828E-03 -.149E-02 -.138E+02 0.194E+03 -.108E+03 0.245E+02 -.227E+03 0.125E+03 -.108E+02 0.324E+02 -.176E+02 -.115E-02 -.828E-03 0.149E-02 -.138E+02 -.194E+03 -.108E+03 0.245E+02 0.227E+03 0.125E+03 -.108E+02 -.324E+02 -.176E+02 -.115E-02 0.828E-03 0.149E-02 0.138E+02 -.194E+03 0.108E+03 -.245E+02 0.227E+03 -.125E+03 0.108E+02 -.324E+02 0.176E+02 0.115E-02 0.828E-03 -.149E-02 0.285E+02 -.248E+01 -.219E+03 -.410E+02 0.333E+01 0.258E+03 0.125E+02 -.859E+00 -.389E+02 0.189E-03 0.182E-02 0.407E-02 -.285E+02 -.248E+01 0.219E+03 0.410E+02 0.333E+01 -.258E+03 -.125E+02 -.859E+00 0.389E+02 -.189E-03 0.182E-02 -.407E-02 -.285E+02 0.248E+01 0.219E+03 0.410E+02 -.333E+01 -.258E+03 -.125E+02 0.859E+00 0.389E+02 -.189E-03 -.182E-02 -.407E-02 0.285E+02 0.248E+01 -.219E+03 -.410E+02 -.333E+01 0.258E+03 0.125E+02 0.859E+00 -.389E+02 0.189E-03 -.182E-02 0.407E-02 -.245E+03 -.499E+02 -.111E+02 0.285E+03 0.566E+02 0.150E+02 -.404E+02 -.665E+01 -.389E+01 -.272E-02 0.665E-03 0.458E-05 0.245E+03 -.499E+02 0.111E+02 -.285E+03 0.566E+02 -.150E+02 0.404E+02 -.665E+01 0.389E+01 0.272E-02 0.665E-03 -.450E-05 0.245E+03 0.499E+02 0.111E+02 -.285E+03 -.566E+02 -.150E+02 0.404E+02 0.665E+01 0.389E+01 0.272E-02 -.665E-03 -.458E-05 -.245E+03 0.499E+02 -.111E+02 0.285E+03 -.566E+02 0.150E+02 -.404E+02 0.665E+01 -.389E+01 -.272E-02 -.665E-03 0.450E-05 -.272E+03 0.180E+02 -.821E+00 0.319E+03 -.194E+02 0.165E+01 -.471E+02 0.148E+01 -.858E+00 0.529E-02 0.539E-03 0.117E-02 0.272E+03 0.180E+02 0.821E+00 -.319E+03 -.194E+02 -.165E+01 0.471E+02 0.148E+01 0.858E+00 -.529E-02 0.539E-03 -.117E-02 0.272E+03 -.180E+02 0.821E+00 -.319E+03 0.194E+02 -.165E+01 0.471E+02 -.148E+01 0.858E+00 -.529E-02 -.539E-03 -.117E-02 -.272E+03 -.180E+02 -.821E+00 0.319E+03 0.194E+02 0.165E+01 -.471E+02 -.148E+01 -.858E+00 0.529E-02 -.539E-03 0.117E-02 -.786E+01 -.594E-06 -.116E+03 -.602E+01 0.130E-11 0.834E+02 0.139E+02 0.000E+00 0.327E+02 -.113E-02 -.140E-06 0.335E-02 0.786E+01 0.594E-06 0.116E+03 0.602E+01 0.458E-11 -.834E+02 -.139E+02 0.000E+00 -.327E+02 0.113E-02 0.140E-06 -.335E-02 -.402E+00 0.290E-05 -.106E+03 -.345E+01 0.306E-11 0.726E+02 0.387E+01 0.000E+00 0.330E+02 0.464E-02 -.438E-07 -.765E-03 0.402E+00 -.290E-05 0.106E+03 0.345E+01 -.321E-11 -.726E+02 -.387E+01 0.000E+00 -.330E+02 -.464E-02 0.438E-07 0.765E-03 0.226E+02 0.524E+02 -.755E+00 -.283E+02 -.198E+02 -.846E+01 0.566E+01 -.325E+02 0.924E+01 0.989E-02 -.935E-03 0.405E-02 -.226E+02 0.524E+02 0.755E+00 0.283E+02 -.198E+02 0.846E+01 -.566E+01 -.325E+02 -.924E+01 -.989E-02 -.936E-03 -.405E-02 -.226E+02 -.524E+02 0.755E+00 0.283E+02 0.198E+02 0.846E+01 -.566E+01 0.325E+02 -.924E+01 -.989E-02 0.935E-03 -.405E-02 0.226E+02 -.524E+02 -.755E+00 -.283E+02 0.198E+02 -.846E+01 0.566E+01 0.325E+02 0.924E+01 0.989E-02 0.936E-03 0.405E-02 0.195E+02 -.108E+03 0.144E+03 -.556E+02 0.102E+03 -.161E+03 0.361E+02 0.615E+01 0.169E+02 0.282E-02 0.239E-02 0.237E-02 -.195E+02 -.108E+03 -.144E+03 0.556E+02 0.102E+03 0.161E+03 -.361E+02 0.615E+01 -.169E+02 -.282E-02 0.239E-02 -.237E-02 -.195E+02 0.108E+03 -.144E+03 0.556E+02 -.102E+03 0.161E+03 -.361E+02 -.615E+01 -.169E+02 -.282E-02 -.239E-02 -.237E-02 0.195E+02 0.108E+03 0.144E+03 -.556E+02 -.102E+03 -.161E+03 0.361E+02 -.615E+01 0.169E+02 0.282E-02 -.239E-02 0.237E-02 0.240E+02 0.112E+03 0.891E+02 -.614E+02 -.101E+03 -.887E+02 0.374E+02 -.113E+02 -.342E+00 -.146E-03 0.208E-02 -.882E-02 -.240E+02 0.112E+03 -.891E+02 0.614E+02 -.101E+03 0.887E+02 -.374E+02 -.113E+02 0.342E+00 0.146E-03 0.208E-02 0.882E-02 -.240E+02 -.112E+03 -.891E+02 0.614E+02 0.101E+03 0.887E+02 -.374E+02 0.113E+02 0.342E+00 0.146E-03 -.208E-02 0.882E-02 0.240E+02 -.112E+03 0.891E+02 -.614E+02 0.101E+03 -.887E+02 0.374E+02 0.113E+02 -.342E+00 -.146E-03 -.208E-02 -.882E-02 -.187E+02 0.338E+02 -.284E+02 0.398E+02 -.117E+02 0.412E+02 -.211E+02 -.222E+02 -.128E+02 -.651E-03 -.561E-03 0.339E-02 0.187E+02 0.338E+02 0.284E+02 -.398E+02 -.117E+02 -.412E+02 0.211E+02 -.222E+02 0.128E+02 0.651E-03 -.561E-03 -.339E-02 0.187E+02 -.338E+02 0.284E+02 -.398E+02 0.117E+02 -.412E+02 0.211E+02 0.222E+02 0.128E+02 0.651E-03 0.561E-03 -.339E-02 -.187E+02 -.338E+02 -.284E+02 0.398E+02 0.117E+02 0.412E+02 -.211E+02 0.222E+02 -.128E+02 -.651E-03 0.561E-03 0.339E-02 0.357E+02 -.884E-05 -.486E+02 -.640E+02 0.123E-11 0.260E+02 0.284E+02 0.000E+00 0.226E+02 0.167E-02 -.208E-06 -.769E-02 -.357E+02 0.884E-05 0.486E+02 0.640E+02 -.125E-11 -.260E+02 -.284E+02 0.000E+00 -.226E+02 -.167E-02 0.208E-06 0.769E-02 -.722E+02 -.613E-05 -.365E+02 0.801E+02 0.258E-12 0.380E+02 -.784E+01 0.000E+00 -.147E+01 0.201E-03 -.225E-07 0.467E-03 0.722E+02 0.613E-05 0.365E+02 -.801E+02 -.265E-12 -.380E+02 0.784E+01 0.000E+00 0.147E+01 -.201E-03 0.225E-07 -.467E-03 0.319E+02 0.380E-06 -.917E+02 -.358E+02 0.231E-12 0.991E+02 0.402E+01 0.000E+00 -.744E+01 0.196E-03 -.366E-07 0.254E-03 -.319E+02 -.380E-06 0.917E+02 0.358E+02 -.211E-12 -.991E+02 -.402E+01 0.000E+00 0.744E+01 -.196E-03 0.366E-07 -.254E-03 -.529E+02 0.122E-05 -.386E+02 0.596E+02 0.312E-12 0.415E+02 -.672E+01 0.847E-21 -.288E+01 0.600E-03 -.286E-07 -.137E-03 0.529E+02 -.122E-05 0.386E+02 -.596E+02 -.328E-12 -.415E+02 0.672E+01 -.847E-21 0.288E+01 -.600E-03 0.286E-07 0.137E-03 0.487E+02 0.127E-05 -.880E+02 -.539E+02 0.676E-12 0.947E+02 0.524E+01 0.847E-21 -.659E+01 0.662E-04 0.134E-07 -.172E-03 -.487E+02 -.127E-05 0.880E+02 0.539E+02 -.689E-12 -.947E+02 -.524E+01 -.847E-21 0.659E+01 -.662E-04 -.134E-07 0.172E-03 -.366E+02 0.277E+02 -.475E+02 0.411E+02 -.297E+02 0.527E+02 -.445E+01 0.198E+01 -.506E+01 0.537E-03 -.168E-03 0.137E-03 0.366E+02 0.277E+02 0.475E+02 -.411E+02 -.297E+02 -.527E+02 0.445E+01 0.198E+01 0.506E+01 -.537E-03 -.168E-03 -.137E-03 0.366E+02 -.277E+02 0.475E+02 -.411E+02 0.297E+02 -.527E+02 0.445E+01 -.198E+01 0.506E+01 -.537E-03 0.168E-03 -.137E-03 -.366E+02 -.277E+02 -.475E+02 0.411E+02 0.297E+02 0.527E+02 -.445E+01 -.198E+01 -.506E+01 0.537E-03 0.168E-03 0.137E-03 0.398E+02 0.657E+02 0.203E+02 -.440E+02 -.720E+02 -.223E+02 0.411E+01 0.615E+01 0.196E+01 0.237E-04 -.858E-03 -.117E-03 -.398E+02 0.657E+02 -.203E+02 0.440E+02 -.720E+02 0.223E+02 -.411E+01 0.615E+01 -.196E+01 -.238E-04 -.858E-03 0.117E-03 -.398E+02 -.657E+02 -.203E+02 0.440E+02 0.720E+02 0.223E+02 -.411E+01 -.615E+01 -.196E+01 -.237E-04 0.858E-03 0.117E-03 0.398E+02 -.657E+02 0.203E+02 -.440E+02 0.720E+02 -.223E+02 0.411E+01 -.615E+01 0.196E+01 0.238E-04 0.858E-03 -.117E-03 -.617E+02 -.177E+02 0.475E+02 0.685E+02 0.172E+02 -.513E+02 -.688E+01 0.500E+00 0.384E+01 0.627E-03 0.214E-03 0.145E-03 0.617E+02 -.177E+02 -.475E+02 -.685E+02 0.172E+02 0.513E+02 0.688E+01 0.500E+00 -.384E+01 -.626E-03 0.214E-03 -.145E-03 0.617E+02 0.177E+02 -.475E+02 -.685E+02 -.172E+02 0.513E+02 0.688E+01 -.500E+00 -.384E+01 -.627E-03 -.214E-03 -.145E-03 -.617E+02 0.177E+02 0.475E+02 0.685E+02 -.172E+02 -.513E+02 -.688E+01 -.500E+00 0.384E+01 0.626E-03 -.214E-03 0.145E-03 -.221E+02 -.460E+02 -.243E+02 0.237E+02 0.496E+02 0.311E+02 -.160E+01 -.358E+01 -.680E+01 0.326E-03 0.291E-03 0.671E-03 0.221E+02 -.460E+02 0.243E+02 -.237E+02 0.496E+02 -.311E+02 0.160E+01 -.358E+01 0.680E+01 -.326E-03 0.291E-03 -.671E-03 0.221E+02 0.460E+02 0.243E+02 -.237E+02 -.496E+02 -.311E+02 0.160E+01 0.358E+01 0.680E+01 -.326E-03 -.291E-03 -.671E-03 -.221E+02 0.460E+02 -.243E+02 0.237E+02 -.496E+02 0.311E+02 -.160E+01 0.358E+01 -.680E+01 0.326E-03 -.291E-03 0.671E-03 -.488E+02 0.234E+02 0.643E+02 0.539E+02 -.230E+02 -.710E+02 -.509E+01 -.414E+00 0.663E+01 -.250E-03 0.189E-03 -.248E-04 0.488E+02 0.234E+02 -.643E+02 -.539E+02 -.230E+02 0.710E+02 0.509E+01 -.414E+00 -.663E+01 0.250E-03 0.189E-03 0.249E-04 0.488E+02 -.234E+02 -.643E+02 -.539E+02 0.230E+02 0.710E+02 0.509E+01 0.414E+00 -.663E+01 0.250E-03 -.189E-03 0.248E-04 -.488E+02 -.234E+02 0.643E+02 0.539E+02 0.230E+02 -.710E+02 -.509E+01 0.414E+00 0.663E+01 -.250E-03 -.189E-03 -.249E-04 -.363E+02 0.549E+02 -.238E+02 0.398E+02 -.594E+02 0.296E+02 -.339E+01 0.453E+01 -.583E+01 0.180E-03 0.348E-04 -.694E-03 0.363E+02 0.549E+02 0.238E+02 -.398E+02 -.594E+02 -.296E+02 0.339E+01 0.453E+01 0.583E+01 -.180E-03 0.347E-04 0.694E-03 0.363E+02 -.549E+02 0.238E+02 -.398E+02 0.594E+02 -.296E+02 0.339E+01 -.453E+01 0.583E+01 -.180E-03 -.348E-04 0.694E-03 -.363E+02 -.549E+02 -.238E+02 0.398E+02 0.594E+02 0.296E+02 -.339E+01 -.453E+01 -.583E+01 0.180E-03 -.347E-04 -.694E-03 -.294E+01 0.800E+02 -.288E+01 0.366E+01 -.877E+02 0.227E+01 -.747E+00 0.765E+01 0.608E+00 0.133E-03 0.213E-03 0.294E-03 0.294E+01 0.800E+02 0.288E+01 -.366E+01 -.877E+02 -.227E+01 0.747E+00 0.765E+01 -.608E+00 -.133E-03 0.213E-03 -.293E-03 0.294E+01 -.800E+02 0.288E+01 -.366E+01 0.877E+02 -.227E+01 0.747E+00 -.765E+01 -.608E+00 -.133E-03 -.213E-03 -.294E-03 -.294E+01 -.800E+02 -.288E+01 0.366E+01 0.877E+02 0.227E+01 -.747E+00 -.765E+01 0.608E+00 0.133E-03 -.213E-03 0.293E-03 0.454E+02 -.998E+01 0.208E+02 -.521E+02 0.117E+02 -.246E+02 0.674E+01 -.172E+01 0.376E+01 0.329E-03 0.142E-03 0.497E-03 -.454E+02 -.998E+01 -.208E+02 0.521E+02 0.117E+02 0.246E+02 -.674E+01 -.172E+01 -.376E+01 -.329E-03 0.142E-03 -.497E-03 -.454E+02 0.998E+01 -.208E+02 0.521E+02 -.117E+02 0.246E+02 -.674E+01 0.172E+01 -.376E+01 -.329E-03 -.142E-03 -.497E-03 0.454E+02 0.998E+01 0.208E+02 -.521E+02 -.117E+02 -.246E+02 0.674E+01 0.172E+01 0.376E+01 0.329E-03 -.142E-03 0.497E-03 -.588E+02 -.558E-05 0.160E+02 0.658E+02 0.217E-12 -.184E+02 -.701E+01 0.000E+00 0.243E+01 -.109E-02 -.409E-07 -.139E-03 0.588E+02 0.558E-05 -.160E+02 -.658E+02 -.219E-12 0.184E+02 0.701E+01 0.000E+00 -.243E+01 0.109E-02 0.409E-07 0.139E-03 0.129E+02 -.937E-06 -.787E+02 -.133E+02 0.699E-13 0.868E+02 0.362E+00 0.000E+00 -.807E+01 0.114E-03 -.417E-07 -.349E-03 -.129E+02 0.937E-06 0.787E+02 0.133E+02 -.738E-13 -.868E+02 -.362E+00 0.000E+00 0.807E+01 -.114E-03 0.417E-07 0.349E-03 ----------------------------------------------------------------------------------------------- 0.108E-10 0.505E-10 0.108E-09 -.480E-13 0.631E-12 0.526E-12 -.338E-13 -.711E-14 -.355E-14 -.246E-10 -.162E-10 -.311E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38112 0.00000 3.89990 -0.002931 0.000000 0.000787 5.49353 0.00000 5.41543 0.002931 0.000000 -0.000787 2.96944 0.00000 8.73641 -0.002121 0.000000 -0.001647 15.90521 0.00000 0.57893 0.002121 0.000000 0.001647 22.86434 4.95822 7.81015 -0.001139 -0.008739 0.000581 15.75084 4.95822 1.39377 0.001139 -0.008739 -0.000581 5.88058 3.03627 1.44948 0.001139 0.008739 -0.000581 12.99407 3.03627 7.86586 -0.001139 0.008739 0.000581 9.43732 0.00000 4.65767 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50219 3.99724 4.68552 0.000000 0.000000 0.000000 14.37246 3.99724 4.62981 0.000000 0.000000 -0.000000 19.55645 4.00517 2.20365 0.003770 -0.014763 0.022409 19.05873 4.00517 7.00027 -0.003770 -0.014763 -0.022409 9.18846 3.98931 7.05598 -0.003770 0.014763 -0.022409 9.68619 3.98931 2.25935 0.003770 0.014763 0.022409 21.19913 5.27719 4.74934 0.000936 0.023799 -0.007909 17.41605 5.27719 4.45458 -0.000936 0.023799 0.007909 7.54578 2.71730 4.51029 -0.000936 -0.023799 0.007909 11.32886 2.71730 4.80505 0.000936 -0.023799 -0.007909 16.94576 2.72697 9.21756 -0.019063 -0.005225 -0.006466 21.66942 2.72697 -0.01364 0.019063 -0.005225 0.006466 11.79916 5.26751 0.04206 0.019063 0.005225 0.006466 7.07549 5.26751 9.27327 -0.019063 0.005225 -0.006466 3.87667 0.00000 2.52195 -0.000328 0.000000 0.011468 14.99798 0.00000 6.79339 0.000328 0.000000 -0.011468 2.23701 0.00000 5.68486 -0.009742 0.000000 0.010529 16.63764 0.00000 3.63048 0.009742 0.000000 -0.010529 23.24141 6.20824 1.16797 -0.004380 0.003634 -0.016098 15.37377 6.20824 8.03595 0.004380 0.003634 0.016098 5.50350 1.78624 8.09166 0.004380 -0.003634 0.016098 13.37115 1.78624 1.22368 -0.004380 -0.003634 -0.016098 20.33552 3.85544 8.56439 0.010452 -0.022812 0.019085 18.27966 3.85544 0.63953 -0.010452 -0.022812 -0.019085 8.40939 4.13904 0.69524 -0.010452 0.022812 -0.019085 10.46526 4.13904 8.62010 0.010452 0.022812 0.019085 20.79171 4.14977 3.87941 0.004102 0.023857 0.001357 17.82347 4.14977 5.32452 -0.004102 0.023857 -0.001357 7.95320 3.84471 5.38022 -0.004102 -0.023857 -0.001357 10.92145 3.84471 3.93511 0.004102 -0.023857 0.001357 20.61570 5.11561 6.09388 0.020685 0.001843 -0.003401 17.99948 5.11561 3.11005 -0.020685 0.001843 0.003401 8.12922 2.87887 3.16575 -0.020685 -0.001843 0.003401 10.74543 2.87887 6.14958 0.020685 -0.001843 -0.003401 20.75288 6.57539 4.13485 0.014359 -0.016872 -0.005876 17.86230 6.57539 5.06907 -0.014359 -0.016872 0.005876 7.99203 1.41909 5.12477 -0.014359 0.016872 0.005876 10.88262 1.41909 4.19056 0.014359 0.016872 -0.005876 20.28608 1.43739 8.82562 0.011468 0.044666 0.021411 18.32910 1.43739 0.37830 -0.011468 0.044666 -0.021411 8.45884 6.55709 0.43401 -0.011468 -0.044666 -0.021411 10.41581 6.55709 8.88133 0.011468 -0.044666 0.021411 21.13554 2.91600 1.36906 0.009791 -0.012763 -0.035887 17.47964 2.91600 7.83486 -0.009791 -0.012763 0.035887 7.60938 5.07848 7.89057 -0.009791 0.012763 0.035887 11.26527 5.07848 1.42477 0.009791 0.012763 -0.035887 22.68634 5.35419 4.85315 -0.062740 -0.006406 0.001504 15.92884 5.35419 4.35077 0.062740 -0.006406 -0.001504 6.05857 2.64029 4.40647 0.062740 0.006406 -0.001504 12.81608 2.64029 4.90886 -0.062740 0.006406 0.001504 3.39943 2.67689 0.11379 -0.035666 0.007298 -0.003355 15.47522 2.67689 9.20155 0.035666 0.007298 0.003355 25.34549 5.31759 9.14584 0.035666 -0.007298 0.003355 13.26969 5.31759 0.05808 -0.035666 -0.007298 -0.003355 0.71542 0.00000 1.94965 0.017426 0.000000 0.034836 18.15923 0.00000 7.36569 -0.017426 0.000000 -0.034836 9.96977 0.00000 6.61339 0.021979 0.000000 0.023463 8.90488 0.00000 2.70194 -0.021979 0.000000 -0.023463 3.59243 2.75297 6.07076 0.004280 0.038692 -0.008989 15.28222 2.75297 3.24457 -0.004280 0.038692 0.008989 25.15249 5.24151 3.18887 -0.004280 -0.038692 0.008989 13.46269 5.24151 6.01505 0.004280 -0.038692 -0.008989 20.26259 5.81365 1.50233 -0.001614 0.004006 -0.005893 18.35259 5.81365 7.70159 0.001614 0.004006 0.005893 8.48233 2.18083 7.75730 0.001614 -0.004006 0.005893 10.39232 2.18083 1.55804 -0.001614 -0.004006 -0.005893 19.73840 2.24340 6.12922 0.014404 0.000436 0.004441 18.87678 2.24340 3.07470 -0.014404 0.000436 -0.004441 9.00652 5.75108 3.13041 -0.014404 -0.000436 -0.004441 9.86813 5.75108 6.18493 0.014404 -0.000436 0.004441 3.59461 2.98307 3.16292 -0.010884 -0.002081 -0.008519 15.28004 2.98307 6.15241 0.010884 -0.002081 0.008519 25.15031 5.01141 6.09670 0.010884 0.002081 0.008519 13.46487 5.01141 3.10722 -0.010884 0.002081 -0.008519 12.22773 0.00000 7.91114 0.047528 0.000000 0.011096 6.64692 0.00000 1.40420 -0.047528 0.000000 -0.011096 1.67968 0.00000 2.14751 -0.022899 0.000000 -0.017541 17.19497 0.00000 7.16782 0.022899 0.000000 0.017541 0.26405 0.00000 2.81030 -0.006184 0.000000 0.001697 18.61060 0.00000 6.50503 0.006184 0.000000 -0.001697 10.88354 0.00000 7.02056 -0.029930 0.000000 -0.000970 7.99111 0.00000 2.29477 0.029930 0.000000 0.000970 9.36875 0.00000 7.37728 0.021601 0.000000 -0.002889 9.50590 0.00000 1.93805 -0.021601 0.000000 0.002889 4.22502 2.44733 6.79085 0.006158 -0.010452 0.027096 14.64963 2.44733 2.52448 -0.006158 -0.010452 -0.027096 24.51990 5.54715 2.46878 -0.006158 0.010452 -0.027096 14.09528 5.54715 6.73514 0.006158 0.010452 0.027096 3.07333 1.94463 5.82581 -0.011111 -0.032000 -0.011554 15.80132 1.94463 3.48953 0.011111 -0.032000 0.011554 25.67158 6.04985 3.43382 0.011111 0.032000 0.011554 12.94360 6.04985 5.77010 -0.011111 0.032000 -0.011554 21.13473 5.75401 1.04261 0.000461 0.003788 0.011299 17.48045 5.75401 8.16131 -0.000461 0.003788 -0.011299 7.61019 2.24047 8.21702 -0.000461 -0.003788 -0.011299 11.26446 2.24047 1.09832 0.000461 -0.003788 0.011299 20.48561 6.26092 2.35533 -0.002340 0.006682 0.009456 18.12957 6.26092 6.84859 0.002340 0.006682 -0.009456 8.25931 1.73356 6.90430 0.002340 -0.006682 -0.009456 10.61534 1.73356 2.41104 -0.002340 -0.006682 0.009456 20.35141 2.28501 5.37098 -0.013744 0.020171 -0.020538 18.26377 2.28501 3.83294 0.013744 0.020171 0.020538 8.39350 5.70947 3.88865 0.013744 -0.020171 0.020538 10.48115 5.70947 5.42668 -0.013744 -0.020171 -0.020538 20.17101 1.69543 6.82094 0.002806 -0.011677 0.003962 18.44417 1.69543 2.38298 -0.002806 -0.011677 -0.003962 8.57390 6.29905 2.43869 -0.002806 0.011677 -0.003962 10.30075 6.29905 6.87665 0.002806 0.011677 0.003962 3.68294 2.00100 3.07907 0.004735 -0.011715 0.010962 15.19171 2.00100 6.23627 -0.004735 -0.011715 -0.010962 25.06197 5.99348 6.18056 -0.004735 0.011715 -0.010962 13.55321 5.99348 3.02336 0.004735 0.011715 0.010962 22.49099 3.18558 2.57875 0.001300 0.014270 -0.001591 16.12419 3.18558 6.62517 -0.001300 0.014270 0.001591 6.25393 4.80890 6.68087 -0.001300 -0.014270 0.001591 12.62072 4.80890 2.63446 0.001300 -0.014270 -0.001591 13.17612 0.00000 7.61298 -0.026937 0.000000 -0.014834 5.69853 0.00000 1.70236 0.026937 0.000000 0.014834 12.21047 0.00000 8.89370 -0.023593 0.000000 -0.034752 6.66418 0.00000 0.42164 0.023593 0.000000 0.034752 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2081374810 eV energy without entropy= -689.2081374810 energy(sigma->0) = -689.20813748 d Force = 0.7952241E-03[ 0.544E-03, 0.105E-02] d Energy = 0.8567548E-03-0.615E-04 d Force = 0.1195840E+01[ 0.120E+01, 0.119E+01] d Ewald = 0.1499272E+01-0.303E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3383839E-02 (-0.1937327E+00) number of electron 559.9999950 magnetization augmentation part 35.1010506 magnetization free energy = -0.676478370329E+03 energy without entropy= -0.676478370329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3679491E-02 (-0.4255499E-02) number of electron 559.9999950 magnetization augmentation part 35.1052707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9076 0.9076 free energy = -0.676482049820E+03 energy without entropy= -0.676482049820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2230467E-03 (-0.7242499E-04) number of electron 559.9999950 magnetization augmentation part 35.1057409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5898 1.0052 2.1745 free energy = -0.676481826773E+03 energy without entropy= -0.676481826773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2772544E-04 (-0.7887753E-04) number of electron 559.9999950 magnetization augmentation part 35.1055407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 2.2672 0.9119 0.9119 free energy = -0.676481799048E+03 energy without entropy= -0.676481799048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7186973E-06 (-0.1252588E-04) number of electron 559.9999950 magnetization augmentation part 35.1050521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3300 2.4194 1.0372 1.0372 0.8263 free energy = -0.676481799767E+03 energy without entropy= -0.676481799767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.4830217E-06 (-0.3460832E-05) number of electron 559.9999950 magnetization augmentation part 35.1050521 magnetization free energy = -0.676481799283E+03 energy without entropy= -0.676481799283E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2504 2 -35.2504 3 -34.8994 4 -34.8994 5 -34.8121 6 -34.8121 7 -34.8121 8 -34.8121 9 -38.8980 10 -38.9280 11 -38.8215 12 -38.8215 13 -38.8267 14 -38.8267 15 -38.8267 16 -38.8267 17 -95.0153 18 -95.0153 19 -95.0153 20 -95.0153 21 -94.6953 22 -94.6953 23 -94.6953 24 -94.6953 25 -93.7506 26 -93.7506 27 -93.1968 28 -93.1968 29 -93.0886 30 -93.0886 31 -93.0886 32 -93.0886 33 -74.2758 34 -74.2759 35 -74.2758 36 -74.2759 37 -74.5377 38 -74.5378 39 -74.5377 40 -74.5378 41 -74.4867 42 -74.4867 43 -74.4867 44 -74.4867 45 -74.6952 46 -74.6952 47 -74.6952 48 -74.6952 49 -74.4074 50 -74.4074 51 -74.4074 52 -74.4074 53 -74.3637 54 -74.3637 55 -74.3637 56 -74.3637 57 -74.5986 58 -74.5986 59 -74.5986 60 -74.5986 61 -74.0312 62 -74.0312 63 -74.0312 64 -74.0312 65 -75.0140 66 -75.0140 67 -74.6801 68 -74.6801 69 -74.9177 70 -74.9177 71 -74.9177 72 -74.9177 73 -74.7079 74 -74.7079 75 -74.7079 76 -74.7079 77 -75.2288 78 -75.2288 79 -75.2288 80 -75.2288 81 -74.9335 82 -74.9335 83 -74.9335 84 -74.9335 85 -74.9202 86 -74.9202 87 -38.5230 88 -38.5230 89 -38.9197 90 -38.9197 91 -37.8224 92 -37.8224 93 -38.7596 94 -38.7596 95 -38.0595 96 -38.0596 97 -38.0595 98 -38.0596 99 -38.3953 100 -38.3954 101 -38.3953 102 -38.3954 103 -38.1147 104 -38.1148 105 -38.1147 106 -38.1148 107 -38.3205 108 -38.3206 109 -38.3205 110 -38.3206 111 -38.9229 112 -38.9229 113 -38.9229 114 -38.9229 115 -38.7324 116 -38.7324 117 -38.7324 118 -38.7324 119 -38.4324 120 -38.4324 121 -38.4324 122 -38.4324 123 -38.2435 124 -38.2435 125 -38.2435 126 -38.2435 127 -38.4100 128 -38.4100 129 -38.5546 130 -38.5546 E-fermi : -0.0389 XC(G=0): -8.6729 alpha+bet : -7.9246 Fermi energy: -0.0388917056 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9752 2.00000 2 -27.9752 2.00000 3 -27.6425 2.00000 4 -27.6424 2.00000 5 -27.5495 2.00000 6 -27.5495 2.00000 7 -27.5432 2.00000 8 -27.5431 2.00000 9 -23.4625 2.00000 10 -23.4530 2.00000 11 -23.3942 2.00000 12 -23.3910 2.00000 13 -23.1077 2.00000 14 -23.1021 2.00000 15 -23.0471 2.00000 16 -23.0423 2.00000 17 -19.9916 2.00000 18 -19.9569 2.00000 19 -19.9283 2.00000 20 -19.8880 2.00000 21 -19.7762 2.00000 22 -19.7527 2.00000 23 -19.7310 2.00000 24 -19.7298 2.00000 25 -19.6842 2.00000 26 -19.6575 2.00000 27 -19.6326 2.00000 28 -19.6309 2.00000 29 -19.5528 2.00000 30 -19.5406 2.00000 31 -19.5370 2.00000 32 -19.5358 2.00000 33 -19.5326 2.00000 34 -19.5070 2.00000 35 -19.4886 2.00000 36 -19.4794 2.00000 37 -19.3051 2.00000 38 -19.2710 2.00000 39 -19.2254 2.00000 40 -19.2251 2.00000 41 -19.2108 2.00000 42 -19.2010 2.00000 43 -19.1806 2.00000 44 -19.1762 2.00000 45 -19.1683 2.00000 46 -19.1662 2.00000 47 -19.1172 2.00000 48 -19.1020 2.00000 49 -19.0878 2.00000 50 -19.0511 2.00000 51 -18.9575 2.00000 52 -18.9253 2.00000 53 -18.9199 2.00000 54 -18.9157 2.00000 55 -18.8707 2.00000 56 -18.8576 2.00000 57 -18.8572 2.00000 58 -18.8543 2.00000 59 -18.8167 2.00000 60 -18.7940 2.00000 61 -18.7595 2.00000 62 -18.7329 2.00000 63 -13.4272 2.00000 64 -13.4257 2.00000 65 -12.8711 2.00000 66 -12.8659 2.00000 67 -12.7898 2.00000 68 -12.7871 2.00000 69 -12.7299 2.00000 70 -12.7277 2.00000 71 -11.4882 2.00000 72 -11.4880 2.00000 73 -11.4822 2.00000 74 -11.4798 2.00000 75 -11.4496 2.00000 76 -11.4496 2.00000 77 -11.1809 2.00000 78 -11.1757 2.00000 79 -11.1566 2.00000 80 -11.1514 2.00000 81 -11.1509 2.00000 82 -11.1469 2.00000 83 -11.1278 2.00000 84 -11.1240 2.00000 85 -11.0987 2.00000 86 -11.0954 2.00000 87 -11.0693 2.00000 88 -11.0654 2.00000 89 -11.0463 2.00000 90 -11.0418 2.00000 91 -11.0393 2.00000 92 -11.0392 2.00000 93 -11.0304 2.00000 94 -11.0284 2.00000 95 -9.4830 2.00000 96 -9.3086 2.00000 97 -9.2789 2.00000 98 -9.1036 2.00000 99 -9.0717 2.00000 100 -8.8295 2.00000 101 -8.8233 2.00000 102 -8.6751 2.00000 103 -8.0471 2.00000 104 -7.8854 2.00000 105 -7.8333 2.00000 106 -7.7091 2.00000 107 -7.6755 2.00000 108 -7.6720 2.00000 109 -7.6252 2.00000 110 -7.5885 2.00000 111 -7.5815 2.00000 112 -7.5063 2.00000 113 -7.4748 2.00000 114 -7.4519 2.00000 115 -7.4225 2.00000 116 -7.4078 2.00000 117 -7.3996 2.00000 118 -7.3368 2.00000 119 -7.3244 2.00000 120 -7.2932 2.00000 121 -7.2583 2.00000 122 -7.1796 2.00000 123 -7.1793 2.00000 124 -7.0601 2.00000 125 -7.0232 2.00000 126 -6.9704 2.00000 127 -6.9704 2.00000 128 -6.8534 2.00000 129 -6.7864 2.00000 130 -6.7439 2.00000 131 -6.6477 2.00000 132 -6.6440 2.00000 133 -6.6373 2.00000 134 -6.5923 2.00000 135 -6.5668 2.00000 136 -6.5209 2.00000 137 -6.3757 2.00000 138 -6.3699 2.00000 139 -6.3393 2.00000 140 -6.2394 2.00000 141 -6.2163 2.00000 142 -6.1992 2.00000 143 -6.0923 2.00000 144 -6.0819 2.00000 145 -5.9410 2.00000 146 -5.9405 2.00000 147 -5.7505 2.00000 148 -5.7079 2.00000 149 -5.3469 2.00000 150 -5.3087 2.00000 151 -5.1735 2.00000 152 -5.1504 2.00000 153 -4.9423 2.00000 154 -4.8650 2.00000 155 -4.8610 2.00000 156 -4.8409 2.00000 157 -4.7813 2.00000 158 -4.6729 2.00000 159 -4.6030 2.00000 160 -4.5777 2.00000 161 -4.5661 2.00000 162 -4.5028 2.00000 163 -4.4460 2.00000 164 -4.4134 2.00000 165 -4.3370 2.00000 166 -4.2971 2.00000 167 -4.1420 2.00000 168 -4.1292 2.00000 169 -3.8261 2.00000 170 -3.7527 2.00000 171 -3.7358 2.00000 172 -3.6994 2.00000 173 -3.6461 2.00000 174 -3.6039 2.00000 175 -3.5373 2.00000 176 -3.5002 2.00000 177 -3.4802 2.00000 178 -3.4508 2.00000 179 -3.4206 2.00000 180 -3.3566 2.00000 181 -3.2743 2.00000 182 -3.2630 2.00000 183 -3.2472 2.00000 184 -3.2333 2.00000 185 -3.2070 2.00000 186 -3.1853 2.00000 187 -3.1808 2.00000 188 -3.1369 2.00000 189 -3.1299 2.00000 190 -3.0977 2.00000 191 -3.0636 2.00000 192 -2.9924 2.00000 193 -2.9788 2.00000 194 -2.9674 2.00000 195 -2.9089 2.00000 196 -2.8614 2.00000 197 -2.8314 2.00000 198 -2.8290 2.00000 199 -2.8198 2.00000 200 -2.7542 2.00000 201 -2.7442 2.00000 202 -2.6855 2.00000 203 -2.5802 2.00000 204 -2.5727 2.00000 205 -2.5572 2.00000 206 -2.5271 2.00000 207 -2.5221 2.00000 208 -2.4996 2.00000 209 -2.4031 2.00000 210 -2.3818 2.00000 211 -2.3193 2.00000 212 -2.2766 2.00000 213 -2.2661 2.00000 214 -2.2369 2.00000 215 -2.2207 2.00000 216 -2.2087 2.00000 217 -2.1491 2.00000 218 -2.1308 2.00000 219 -2.0697 2.00000 220 -2.0098 2.00000 221 -1.9723 2.00000 222 -1.9560 2.00000 223 -1.9101 2.00000 224 -1.7629 2.00000 225 -1.7625 2.00000 226 -1.7577 2.00000 227 -1.7330 2.00000 228 -1.6917 2.00000 229 -1.5832 2.00000 230 -1.5727 2.00000 231 -1.5443 2.00000 232 -1.5349 2.00000 233 -1.5001 2.00000 234 -1.4891 2.00000 235 -1.4031 2.00000 236 -1.3805 2.00000 237 -1.3300 2.00000 238 -1.2785 2.00000 239 -1.2613 2.00000 240 -1.2309 2.00000 241 -1.2102 2.00000 242 -1.1929 2.00000 243 -1.1923 2.00000 244 -1.1841 2.00000 245 -1.1408 2.00000 246 -1.0945 2.00000 247 -1.0809 2.00000 248 -1.0584 2.00000 249 -1.0549 2.00000 250 -1.0422 2.00000 251 -1.0378 2.00000 252 -0.9690 2.00000 253 -0.9679 2.00000 254 -0.9585 2.00000 255 -0.9478 2.00000 256 -0.9179 2.00000 257 -0.9072 2.00000 258 -0.8834 2.00000 259 -0.8722 2.00000 260 -0.8653 2.00000 261 -0.8502 2.00000 262 -0.8499 2.00000 263 -0.8359 2.00000 264 -0.8272 2.00000 265 -0.8101 2.00000 266 -0.8040 2.00000 267 -0.7457 2.00000 268 -0.7358 2.00000 269 -0.7120 2.00000 270 -0.7061 2.00000 271 -0.6608 2.00000 272 -0.6503 2.00000 273 -0.6481 2.00000 274 -0.6318 2.00000 275 -0.5697 2.00000 276 -0.5553 2.00000 277 -0.5444 2.00000 278 -0.5403 2.00000 279 -0.3641 2.00000 280 -0.3503 2.00000 281 4.6652 0.00000 282 5.7966 0.00000 283 6.0174 0.00000 284 6.3009 0.00000 285 6.4154 0.00000 286 6.6082 0.00000 287 6.6472 0.00000 288 6.7278 0.00000 289 6.8761 0.00000 290 6.9368 0.00000 291 7.0765 0.00000 292 7.1438 0.00000 293 7.1476 0.00000 294 7.2204 0.00000 295 7.3195 0.00000 296 7.3264 0.00000 297 7.3830 0.00000 298 7.4362 0.00000 299 7.5985 0.00000 300 7.6692 0.00000 301 7.6812 0.00000 302 7.6986 0.00000 303 7.7722 0.00000 304 7.7733 0.00000 305 7.7840 0.00000 306 7.8138 0.00000 307 7.8359 0.00000 308 7.9130 0.00000 309 7.9405 0.00000 310 8.0044 0.00000 311 8.0104 0.00000 312 8.0352 0.00000 313 8.0570 0.00000 314 8.0995 0.00000 315 8.1472 0.00000 316 8.1557 0.00000 317 8.1580 0.00000 318 8.1759 0.00000 319 8.2081 0.00000 320 8.2700 0.00000 321 8.2727 0.00000 322 8.2799 0.00000 323 8.3274 0.00000 324 8.4266 0.00000 325 8.4271 0.00000 326 8.4380 0.00000 327 8.4792 0.00000 328 8.4968 0.00000 329 8.5283 0.00000 330 8.6165 0.00000 331 8.6655 0.00000 332 8.6695 0.00000 333 8.6914 0.00000 334 8.6960 0.00000 335 8.7316 0.00000 336 8.7685 0.00000 337 8.7955 0.00000 338 8.8003 0.00000 339 8.9229 0.00000 340 8.9262 0.00000 341 8.9368 0.00000 342 8.9622 0.00000 343 8.9996 0.00000 344 9.0054 0.00000 345 9.0237 0.00000 346 9.0442 0.00000 347 9.1226 0.00000 348 9.1567 0.00000 349 9.1840 0.00000 350 9.2097 0.00000 351 9.2352 0.00000 352 9.2590 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9752 2.00000 2 -27.9752 2.00000 3 -27.6424 2.00000 4 -27.6424 2.00000 5 -27.5495 2.00000 6 -27.5495 2.00000 7 -27.5431 2.00000 8 -27.5431 2.00000 9 -23.4617 2.00000 10 -23.4539 2.00000 11 -23.3950 2.00000 12 -23.3901 2.00000 13 -23.1082 2.00000 14 -23.1015 2.00000 15 -23.0465 2.00000 16 -23.0428 2.00000 17 -19.9914 2.00000 18 -19.9573 2.00000 19 -19.9277 2.00000 20 -19.8889 2.00000 21 -19.7735 2.00000 22 -19.7518 2.00000 23 -19.7333 2.00000 24 -19.7305 2.00000 25 -19.6843 2.00000 26 -19.6561 2.00000 27 -19.6334 2.00000 28 -19.6328 2.00000 29 -19.5526 2.00000 30 -19.5433 2.00000 31 -19.5388 2.00000 32 -19.5348 2.00000 33 -19.5278 2.00000 34 -19.5085 2.00000 35 -19.4836 2.00000 36 -19.4831 2.00000 37 -19.3022 2.00000 38 -19.2739 2.00000 39 -19.2300 2.00000 40 -19.2198 2.00000 41 -19.2141 2.00000 42 -19.2027 2.00000 43 -19.1803 2.00000 44 -19.1766 2.00000 45 -19.1662 2.00000 46 -19.1656 2.00000 47 -19.1116 2.00000 48 -19.1079 2.00000 49 -19.0804 2.00000 50 -19.0567 2.00000 51 -18.9571 2.00000 52 -18.9253 2.00000 53 -18.9207 2.00000 54 -18.9160 2.00000 55 -18.8713 2.00000 56 -18.8568 2.00000 57 -18.8565 2.00000 58 -18.8544 2.00000 59 -18.8168 2.00000 60 -18.7939 2.00000 61 -18.7595 2.00000 62 -18.7330 2.00000 63 -13.4265 2.00000 64 -13.4264 2.00000 65 -12.8689 2.00000 66 -12.8682 2.00000 67 -12.7888 2.00000 68 -12.7882 2.00000 69 -12.7288 2.00000 70 -12.7283 2.00000 71 -11.4884 2.00000 72 -11.4880 2.00000 73 -11.4814 2.00000 74 -11.4806 2.00000 75 -11.4497 2.00000 76 -11.4495 2.00000 77 -11.1787 2.00000 78 -11.1785 2.00000 79 -11.1568 2.00000 80 -11.1566 2.00000 81 -11.1452 2.00000 82 -11.1452 2.00000 83 -11.1274 2.00000 84 -11.1270 2.00000 85 -11.0966 2.00000 86 -11.0966 2.00000 87 -11.0673 2.00000 88 -11.0672 2.00000 89 -11.0445 2.00000 90 -11.0441 2.00000 91 -11.0395 2.00000 92 -11.0393 2.00000 93 -11.0293 2.00000 94 -11.0292 2.00000 95 -9.4735 2.00000 96 -9.3322 2.00000 97 -9.2643 2.00000 98 -9.1361 2.00000 99 -9.0135 2.00000 100 -8.8831 2.00000 101 -8.7935 2.00000 102 -8.6793 2.00000 103 -8.0340 2.00000 104 -7.9129 2.00000 105 -7.8349 2.00000 106 -7.6906 2.00000 107 -7.6788 2.00000 108 -7.6638 2.00000 109 -7.6192 2.00000 110 -7.6151 2.00000 111 -7.5490 2.00000 112 -7.5375 2.00000 113 -7.4578 2.00000 114 -7.4342 2.00000 115 -7.4210 2.00000 116 -7.4050 2.00000 117 -7.3759 2.00000 118 -7.3688 2.00000 119 -7.3138 2.00000 120 -7.3052 2.00000 121 -7.2444 2.00000 122 -7.1950 2.00000 123 -7.1540 2.00000 124 -7.0814 2.00000 125 -7.0129 2.00000 126 -6.9944 2.00000 127 -6.9729 2.00000 128 -6.9329 2.00000 129 -6.7348 2.00000 130 -6.7163 2.00000 131 -6.6810 2.00000 132 -6.6426 2.00000 133 -6.6102 2.00000 134 -6.5755 2.00000 135 -6.5536 2.00000 136 -6.5196 2.00000 137 -6.4202 2.00000 138 -6.3496 2.00000 139 -6.3429 2.00000 140 -6.2358 2.00000 141 -6.2258 2.00000 142 -6.1990 2.00000 143 -6.0867 2.00000 144 -6.0846 2.00000 145 -5.9484 2.00000 146 -5.9312 2.00000 147 -5.7410 2.00000 148 -5.7175 2.00000 149 -5.3355 2.00000 150 -5.3162 2.00000 151 -5.1954 2.00000 152 -5.1461 2.00000 153 -4.9111 2.00000 154 -4.8962 2.00000 155 -4.8553 2.00000 156 -4.7963 2.00000 157 -4.7643 2.00000 158 -4.7240 2.00000 159 -4.5911 2.00000 160 -4.5753 2.00000 161 -4.5430 2.00000 162 -4.5257 2.00000 163 -4.4346 2.00000 164 -4.4250 2.00000 165 -4.3261 2.00000 166 -4.3254 2.00000 167 -4.1510 2.00000 168 -4.1242 2.00000 169 -3.8364 2.00000 170 -3.7674 2.00000 171 -3.7148 2.00000 172 -3.6957 2.00000 173 -3.6367 2.00000 174 -3.6086 2.00000 175 -3.5597 2.00000 176 -3.5223 2.00000 177 -3.4665 2.00000 178 -3.4552 2.00000 179 -3.4077 2.00000 180 -3.3813 2.00000 181 -3.2678 2.00000 182 -3.2531 2.00000 183 -3.2304 2.00000 184 -3.2265 2.00000 185 -3.1868 2.00000 186 -3.1737 2.00000 187 -3.1688 2.00000 188 -3.1674 2.00000 189 -3.1298 2.00000 190 -3.0975 2.00000 191 -3.0667 2.00000 192 -2.9868 2.00000 193 -2.9789 2.00000 194 -2.9489 2.00000 195 -2.9226 2.00000 196 -2.8906 2.00000 197 -2.8713 2.00000 198 -2.8247 2.00000 199 -2.7965 2.00000 200 -2.7363 2.00000 201 -2.7104 2.00000 202 -2.6999 2.00000 203 -2.5746 2.00000 204 -2.5631 2.00000 205 -2.5497 2.00000 206 -2.5345 2.00000 207 -2.5206 2.00000 208 -2.5049 2.00000 209 -2.4142 2.00000 210 -2.3778 2.00000 211 -2.3029 2.00000 212 -2.3011 2.00000 213 -2.2460 2.00000 214 -2.2400 2.00000 215 -2.2089 2.00000 216 -2.2005 2.00000 217 -2.1561 2.00000 218 -2.1248 2.00000 219 -2.1210 2.00000 220 -1.9949 2.00000 221 -1.9837 2.00000 222 -1.9491 2.00000 223 -1.8952 2.00000 224 -1.7728 2.00000 225 -1.7702 2.00000 226 -1.7571 2.00000 227 -1.7194 2.00000 228 -1.7107 2.00000 229 -1.5774 2.00000 230 -1.5758 2.00000 231 -1.5327 2.00000 232 -1.5286 2.00000 233 -1.5101 2.00000 234 -1.4574 2.00000 235 -1.4029 2.00000 236 -1.3952 2.00000 237 -1.3313 2.00000 238 -1.2785 2.00000 239 -1.2740 2.00000 240 -1.2224 2.00000 241 -1.2186 2.00000 242 -1.1933 2.00000 243 -1.1845 2.00000 244 -1.1676 2.00000 245 -1.1305 2.00000 246 -1.1127 2.00000 247 -1.1016 2.00000 248 -1.0786 2.00000 249 -1.0458 2.00000 250 -1.0169 2.00000 251 -1.0167 2.00000 252 -1.0062 2.00000 253 -0.9830 2.00000 254 -0.9607 2.00000 255 -0.9323 2.00000 256 -0.9273 2.00000 257 -0.9192 2.00000 258 -0.8965 2.00000 259 -0.8831 2.00000 260 -0.8556 2.00000 261 -0.8539 2.00000 262 -0.8257 2.00000 263 -0.8171 2.00000 264 -0.8002 2.00000 265 -0.7909 2.00000 266 -0.7791 2.00000 267 -0.7719 2.00000 268 -0.7466 2.00000 269 -0.7214 2.00000 270 -0.7183 2.00000 271 -0.6852 2.00000 272 -0.6539 2.00000 273 -0.6538 2.00000 274 -0.6231 2.00000 275 -0.5771 2.00000 276 -0.5633 2.00000 277 -0.5561 2.00000 278 -0.4905 2.00000 279 -0.3726 2.00000 280 -0.3618 2.00000 281 5.0196 0.00000 282 5.1859 0.00000 283 6.1148 0.00000 284 6.2023 0.00000 285 6.4371 0.00000 286 6.6244 0.00000 287 6.6527 0.00000 288 6.7819 0.00000 289 6.9276 0.00000 290 7.0320 0.00000 291 7.1232 0.00000 292 7.2172 0.00000 293 7.2856 0.00000 294 7.3023 0.00000 295 7.3169 0.00000 296 7.3736 0.00000 297 7.3960 0.00000 298 7.5077 0.00000 299 7.5655 0.00000 300 7.5676 0.00000 301 7.6357 0.00000 302 7.6464 0.00000 303 7.7200 0.00000 304 7.7680 0.00000 305 7.7918 0.00000 306 7.7934 0.00000 307 7.8836 0.00000 308 7.9152 0.00000 309 7.9178 0.00000 310 7.9553 0.00000 311 7.9593 0.00000 312 8.0021 0.00000 313 8.0499 0.00000 314 8.0557 0.00000 315 8.0815 0.00000 316 8.1039 0.00000 317 8.1458 0.00000 318 8.2009 0.00000 319 8.2188 0.00000 320 8.2489 0.00000 321 8.3131 0.00000 322 8.3309 0.00000 323 8.3610 0.00000 324 8.4022 0.00000 325 8.4388 0.00000 326 8.4585 0.00000 327 8.4902 0.00000 328 8.4914 0.00000 329 8.5336 0.00000 330 8.5419 0.00000 331 8.5730 0.00000 332 8.6495 0.00000 333 8.6508 0.00000 334 8.7075 0.00000 335 8.7247 0.00000 336 8.7941 0.00000 337 8.8017 0.00000 338 8.8500 0.00000 339 8.8669 0.00000 340 8.9378 0.00000 341 8.9494 0.00000 342 8.9798 0.00000 343 8.9915 0.00000 344 9.0227 0.00000 345 9.0233 0.00000 346 9.0388 0.00000 347 9.1413 0.00000 348 9.1789 0.00000 349 9.1965 0.00000 350 9.2109 0.00000 351 9.2240 0.00000 352 9.2477 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9752 2.00000 2 -27.9752 2.00000 3 -27.6425 2.00000 4 -27.6424 2.00000 5 -27.5495 2.00000 6 -27.5495 2.00000 7 -27.5432 2.00000 8 -27.5431 2.00000 9 -23.4609 2.00000 10 -23.4547 2.00000 11 -23.3959 2.00000 12 -23.3893 2.00000 13 -23.1087 2.00000 14 -23.1010 2.00000 15 -23.0460 2.00000 16 -23.0434 2.00000 17 -19.9920 2.00000 18 -19.9566 2.00000 19 -19.9279 2.00000 20 -19.8885 2.00000 21 -19.7708 2.00000 22 -19.7522 2.00000 23 -19.7345 2.00000 24 -19.7322 2.00000 25 -19.6848 2.00000 26 -19.6547 2.00000 27 -19.6356 2.00000 28 -19.6331 2.00000 29 -19.5519 2.00000 30 -19.5443 2.00000 31 -19.5429 2.00000 32 -19.5313 2.00000 33 -19.5247 2.00000 34 -19.5106 2.00000 35 -19.4836 2.00000 36 -19.4828 2.00000 37 -19.2982 2.00000 38 -19.2765 2.00000 39 -19.2359 2.00000 40 -19.2175 2.00000 41 -19.2144 2.00000 42 -19.2039 2.00000 43 -19.1830 2.00000 44 -19.1715 2.00000 45 -19.1664 2.00000 46 -19.1663 2.00000 47 -19.1125 2.00000 48 -19.1028 2.00000 49 -19.0759 2.00000 50 -19.0637 2.00000 51 -18.9576 2.00000 52 -18.9244 2.00000 53 -18.9208 2.00000 54 -18.9168 2.00000 55 -18.8720 2.00000 56 -18.8563 2.00000 57 -18.8552 2.00000 58 -18.8551 2.00000 59 -18.8169 2.00000 60 -18.7938 2.00000 61 -18.7596 2.00000 62 -18.7332 2.00000 63 -13.4272 2.00000 64 -13.4257 2.00000 65 -12.8707 2.00000 66 -12.8665 2.00000 67 -12.7891 2.00000 68 -12.7875 2.00000 69 -12.7302 2.00000 70 -12.7270 2.00000 71 -11.4888 2.00000 72 -11.4878 2.00000 73 -11.4813 2.00000 74 -11.4807 2.00000 75 -11.4497 2.00000 76 -11.4495 2.00000 77 -11.1807 2.00000 78 -11.1759 2.00000 79 -11.1562 2.00000 80 -11.1520 2.00000 81 -11.1518 2.00000 82 -11.1463 2.00000 83 -11.1287 2.00000 84 -11.1234 2.00000 85 -11.0983 2.00000 86 -11.0964 2.00000 87 -11.0695 2.00000 88 -11.0650 2.00000 89 -11.0468 2.00000 90 -11.0412 2.00000 91 -11.0401 2.00000 92 -11.0387 2.00000 93 -11.0303 2.00000 94 -11.0284 2.00000 95 -9.4833 2.00000 96 -9.3018 2.00000 97 -9.2688 2.00000 98 -9.1205 2.00000 99 -9.0437 2.00000 100 -8.8681 2.00000 101 -8.8589 2.00000 102 -8.6239 2.00000 103 -8.0389 2.00000 104 -7.9000 2.00000 105 -7.8408 2.00000 106 -7.7217 2.00000 107 -7.6689 2.00000 108 -7.6654 2.00000 109 -7.6208 2.00000 110 -7.6045 2.00000 111 -7.5945 2.00000 112 -7.4671 2.00000 113 -7.4514 2.00000 114 -7.4467 2.00000 115 -7.4253 2.00000 116 -7.4001 2.00000 117 -7.3893 2.00000 118 -7.3460 2.00000 119 -7.3028 2.00000 120 -7.2940 2.00000 121 -7.2427 2.00000 122 -7.2290 2.00000 123 -7.1934 2.00000 124 -7.0846 2.00000 125 -7.0148 2.00000 126 -6.9741 2.00000 127 -6.9615 2.00000 128 -6.8877 2.00000 129 -6.8123 2.00000 130 -6.7516 2.00000 131 -6.6374 2.00000 132 -6.6308 2.00000 133 -6.6034 2.00000 134 -6.5652 2.00000 135 -6.5391 2.00000 136 -6.5326 2.00000 137 -6.4202 2.00000 138 -6.3634 2.00000 139 -6.3472 2.00000 140 -6.2324 2.00000 141 -6.2232 2.00000 142 -6.1920 2.00000 143 -6.0965 2.00000 144 -6.0783 2.00000 145 -5.9584 2.00000 146 -5.9187 2.00000 147 -5.7319 2.00000 148 -5.7273 2.00000 149 -5.3641 2.00000 150 -5.2680 2.00000 151 -5.2178 2.00000 152 -5.1422 2.00000 153 -4.9368 2.00000 154 -4.9004 2.00000 155 -4.8116 2.00000 156 -4.7993 2.00000 157 -4.7778 2.00000 158 -4.6809 2.00000 159 -4.6436 2.00000 160 -4.5641 2.00000 161 -4.5258 2.00000 162 -4.5154 2.00000 163 -4.5037 2.00000 164 -4.3668 2.00000 165 -4.3430 2.00000 166 -4.3321 2.00000 167 -4.1562 2.00000 168 -4.1191 2.00000 169 -3.8515 2.00000 170 -3.7432 2.00000 171 -3.7362 2.00000 172 -3.6887 2.00000 173 -3.6366 2.00000 174 -3.6315 2.00000 175 -3.5230 2.00000 176 -3.5064 2.00000 177 -3.4987 2.00000 178 -3.4213 2.00000 179 -3.4092 2.00000 180 -3.4045 2.00000 181 -3.2916 2.00000 182 -3.2678 2.00000 183 -3.2323 2.00000 184 -3.2189 2.00000 185 -3.1947 2.00000 186 -3.1706 2.00000 187 -3.1634 2.00000 188 -3.1549 2.00000 189 -3.1024 2.00000 190 -3.0951 2.00000 191 -3.0745 2.00000 192 -3.0104 2.00000 193 -2.9942 2.00000 194 -2.9357 2.00000 195 -2.9106 2.00000 196 -2.8823 2.00000 197 -2.8579 2.00000 198 -2.8130 2.00000 199 -2.7870 2.00000 200 -2.7315 2.00000 201 -2.7300 2.00000 202 -2.6789 2.00000 203 -2.5799 2.00000 204 -2.5712 2.00000 205 -2.5571 2.00000 206 -2.5422 2.00000 207 -2.5247 2.00000 208 -2.4878 2.00000 209 -2.4255 2.00000 210 -2.3765 2.00000 211 -2.3242 2.00000 212 -2.2673 2.00000 213 -2.2540 2.00000 214 -2.2447 2.00000 215 -2.1997 2.00000 216 -2.1968 2.00000 217 -2.1916 2.00000 218 -2.1144 2.00000 219 -2.0597 2.00000 220 -2.0230 2.00000 221 -1.9680 2.00000 222 -1.9593 2.00000 223 -1.9126 2.00000 224 -1.7852 2.00000 225 -1.7618 2.00000 226 -1.7568 2.00000 227 -1.7563 2.00000 228 -1.6948 2.00000 229 -1.5837 2.00000 230 -1.5608 2.00000 231 -1.5360 2.00000 232 -1.5165 2.00000 233 -1.5156 2.00000 234 -1.4516 2.00000 235 -1.4022 2.00000 236 -1.3899 2.00000 237 -1.3431 2.00000 238 -1.2737 2.00000 239 -1.2665 2.00000 240 -1.2550 2.00000 241 -1.2310 2.00000 242 -1.1970 2.00000 243 -1.1760 2.00000 244 -1.1712 2.00000 245 -1.1318 2.00000 246 -1.1091 2.00000 247 -1.0729 2.00000 248 -1.0636 2.00000 249 -1.0598 2.00000 250 -1.0388 2.00000 251 -1.0101 2.00000 252 -1.0014 2.00000 253 -0.9625 2.00000 254 -0.9593 2.00000 255 -0.9524 2.00000 256 -0.9121 2.00000 257 -0.9075 2.00000 258 -0.8889 2.00000 259 -0.8804 2.00000 260 -0.8765 2.00000 261 -0.8734 2.00000 262 -0.8438 2.00000 263 -0.8334 2.00000 264 -0.8020 2.00000 265 -0.7833 2.00000 266 -0.7755 2.00000 267 -0.7704 2.00000 268 -0.7196 2.00000 269 -0.7114 2.00000 270 -0.7013 2.00000 271 -0.6822 2.00000 272 -0.6817 2.00000 273 -0.6562 2.00000 274 -0.6220 2.00000 275 -0.5881 2.00000 276 -0.5633 2.00000 277 -0.5556 2.00000 278 -0.4956 2.00000 279 -0.3691 2.00000 280 -0.3541 2.00000 281 5.2035 0.00000 282 5.4106 0.00000 283 5.4512 0.00000 284 5.9911 0.00000 285 6.5628 0.00000 286 6.6622 0.00000 287 6.8770 0.00000 288 6.9432 0.00000 289 6.9732 0.00000 290 7.1005 0.00000 291 7.1390 0.00000 292 7.1568 0.00000 293 7.2836 0.00000 294 7.3624 0.00000 295 7.3798 0.00000 296 7.3847 0.00000 297 7.4023 0.00000 298 7.4487 0.00000 299 7.4578 0.00000 300 7.5491 0.00000 301 7.5902 0.00000 302 7.7434 0.00000 303 7.7450 0.00000 304 7.7679 0.00000 305 7.8050 0.00000 306 7.8360 0.00000 307 7.8631 0.00000 308 7.9053 0.00000 309 7.9092 0.00000 310 7.9404 0.00000 311 7.9841 0.00000 312 7.9976 0.00000 313 8.0348 0.00000 314 8.0535 0.00000 315 8.0804 0.00000 316 8.0831 0.00000 317 8.1370 0.00000 318 8.1402 0.00000 319 8.1787 0.00000 320 8.2404 0.00000 321 8.2526 0.00000 322 8.2612 0.00000 323 8.4001 0.00000 324 8.4059 0.00000 325 8.4306 0.00000 326 8.4671 0.00000 327 8.4932 0.00000 328 8.5086 0.00000 329 8.5707 0.00000 330 8.5879 0.00000 331 8.6356 0.00000 332 8.6954 0.00000 333 8.6993 0.00000 334 8.7360 0.00000 335 8.7441 0.00000 336 8.7768 0.00000 337 8.7952 0.00000 338 8.7978 0.00000 339 8.8281 0.00000 340 8.8368 0.00000 341 8.9045 0.00000 342 8.9104 0.00000 343 8.9343 0.00000 344 9.0241 0.00000 345 9.0559 0.00000 346 9.0643 0.00000 347 9.0670 0.00000 348 9.1041 0.00000 349 9.1449 0.00000 350 9.1910 0.00000 351 9.2433 0.00000 352 9.2433 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9752 2.00000 2 -27.9752 2.00000 3 -27.6425 2.00000 4 -27.6424 2.00000 5 -27.5495 2.00000 6 -27.5495 2.00000 7 -27.5432 2.00000 8 -27.5431 2.00000 9 -23.4622 2.00000 10 -23.4527 2.00000 11 -23.3940 2.00000 12 -23.3908 2.00000 13 -23.1079 2.00000 14 -23.1024 2.00000 15 -23.0472 2.00000 16 -23.0424 2.00000 17 -19.9998 2.00000 18 -19.9674 2.00000 19 -19.9211 2.00000 20 -19.8776 2.00000 21 -19.7696 2.00000 22 -19.7611 2.00000 23 -19.7277 2.00000 24 -19.7274 2.00000 25 -19.6772 2.00000 26 -19.6632 2.00000 27 -19.6326 2.00000 28 -19.6297 2.00000 29 -19.5574 2.00000 30 -19.5548 2.00000 31 -19.5395 2.00000 32 -19.5394 2.00000 33 -19.5273 2.00000 34 -19.4876 2.00000 35 -19.4870 2.00000 36 -19.4811 2.00000 37 -19.3007 2.00000 38 -19.2699 2.00000 39 -19.2253 2.00000 40 -19.2250 2.00000 41 -19.2095 2.00000 42 -19.2018 2.00000 43 -19.1824 2.00000 44 -19.1782 2.00000 45 -19.1654 2.00000 46 -19.1576 2.00000 47 -19.1124 2.00000 48 -19.1032 2.00000 49 -19.0951 2.00000 50 -19.0558 2.00000 51 -18.9564 2.00000 52 -18.9279 2.00000 53 -18.9210 2.00000 54 -18.9185 2.00000 55 -18.8708 2.00000 56 -18.8585 2.00000 57 -18.8580 2.00000 58 -18.8569 2.00000 59 -18.8160 2.00000 60 -18.7930 2.00000 61 -18.7594 2.00000 62 -18.7330 2.00000 63 -13.4295 2.00000 64 -13.4290 2.00000 65 -12.8731 2.00000 66 -12.8683 2.00000 67 -12.7800 2.00000 68 -12.7792 2.00000 69 -12.7305 2.00000 70 -12.7263 2.00000 71 -11.4892 2.00000 72 -11.4886 2.00000 73 -11.4823 2.00000 74 -11.4803 2.00000 75 -11.4533 2.00000 76 -11.4527 2.00000 77 -11.1810 2.00000 78 -11.1758 2.00000 79 -11.1570 2.00000 80 -11.1512 2.00000 81 -11.1512 2.00000 82 -11.1468 2.00000 83 -11.1295 2.00000 84 -11.1248 2.00000 85 -11.0986 2.00000 86 -11.0952 2.00000 87 -11.0694 2.00000 88 -11.0650 2.00000 89 -11.0454 2.00000 90 -11.0420 2.00000 91 -11.0409 2.00000 92 -11.0393 2.00000 93 -11.0306 2.00000 94 -11.0279 2.00000 95 -9.4419 2.00000 96 -9.2520 2.00000 97 -9.2348 2.00000 98 -9.1042 2.00000 99 -9.0514 2.00000 100 -8.9016 2.00000 101 -8.8953 2.00000 102 -8.7370 2.00000 103 -8.0096 2.00000 104 -7.9353 2.00000 105 -7.8917 2.00000 106 -7.7059 2.00000 107 -7.7006 2.00000 108 -7.6575 2.00000 109 -7.6212 2.00000 110 -7.5851 2.00000 111 -7.5750 2.00000 112 -7.4959 2.00000 113 -7.4761 2.00000 114 -7.4464 2.00000 115 -7.4338 2.00000 116 -7.4182 2.00000 117 -7.3747 2.00000 118 -7.3306 2.00000 119 -7.3054 2.00000 120 -7.2933 2.00000 121 -7.2695 2.00000 122 -7.1844 2.00000 123 -7.1499 2.00000 124 -7.0811 2.00000 125 -7.0435 2.00000 126 -6.9404 2.00000 127 -6.9101 2.00000 128 -6.8913 2.00000 129 -6.7494 2.00000 130 -6.7167 2.00000 131 -6.6853 2.00000 132 -6.6477 2.00000 133 -6.5873 2.00000 134 -6.5801 2.00000 135 -6.5530 2.00000 136 -6.5114 2.00000 137 -6.3975 2.00000 138 -6.3418 2.00000 139 -6.2837 2.00000 140 -6.2772 2.00000 141 -6.2675 2.00000 142 -6.1599 2.00000 143 -6.1316 2.00000 144 -6.1298 2.00000 145 -5.9488 2.00000 146 -5.9294 2.00000 147 -5.7459 2.00000 148 -5.7043 2.00000 149 -5.3539 2.00000 150 -5.2798 2.00000 151 -5.1528 2.00000 152 -5.1294 2.00000 153 -4.9767 2.00000 154 -4.8823 2.00000 155 -4.8238 2.00000 156 -4.8186 2.00000 157 -4.8043 2.00000 158 -4.6622 2.00000 159 -4.6281 2.00000 160 -4.5895 2.00000 161 -4.5626 2.00000 162 -4.5389 2.00000 163 -4.4604 2.00000 164 -4.3623 2.00000 165 -4.3134 2.00000 166 -4.2778 2.00000 167 -4.2326 2.00000 168 -4.2054 2.00000 169 -3.8158 2.00000 170 -3.8076 2.00000 171 -3.7695 2.00000 172 -3.6548 2.00000 173 -3.6025 2.00000 174 -3.5684 2.00000 175 -3.5007 2.00000 176 -3.4643 2.00000 177 -3.4038 2.00000 178 -3.3581 2.00000 179 -3.3515 2.00000 180 -3.3105 2.00000 181 -3.3023 2.00000 182 -3.2635 2.00000 183 -3.2084 2.00000 184 -3.2044 2.00000 185 -3.1882 2.00000 186 -3.1850 2.00000 187 -3.1484 2.00000 188 -3.1436 2.00000 189 -3.1234 2.00000 190 -3.1086 2.00000 191 -3.0729 2.00000 192 -3.0525 2.00000 193 -3.0366 2.00000 194 -2.9701 2.00000 195 -2.9410 2.00000 196 -2.9157 2.00000 197 -2.8910 2.00000 198 -2.8664 2.00000 199 -2.8062 2.00000 200 -2.7721 2.00000 201 -2.7410 2.00000 202 -2.6630 2.00000 203 -2.6310 2.00000 204 -2.6119 2.00000 205 -2.6098 2.00000 206 -2.6010 2.00000 207 -2.5306 2.00000 208 -2.5194 2.00000 209 -2.3978 2.00000 210 -2.3848 2.00000 211 -2.3167 2.00000 212 -2.2934 2.00000 213 -2.2383 2.00000 214 -2.2313 2.00000 215 -2.1969 2.00000 216 -2.1882 2.00000 217 -2.1434 2.00000 218 -2.0296 2.00000 219 -2.0030 2.00000 220 -2.0006 2.00000 221 -1.9603 2.00000 222 -1.9483 2.00000 223 -1.8744 2.00000 224 -1.7868 2.00000 225 -1.7505 2.00000 226 -1.7466 2.00000 227 -1.7380 2.00000 228 -1.7313 2.00000 229 -1.5579 2.00000 230 -1.5521 2.00000 231 -1.5336 2.00000 232 -1.5281 2.00000 233 -1.5117 2.00000 234 -1.4760 2.00000 235 -1.4273 2.00000 236 -1.4021 2.00000 237 -1.3316 2.00000 238 -1.3037 2.00000 239 -1.2710 2.00000 240 -1.2319 2.00000 241 -1.2031 2.00000 242 -1.1901 2.00000 243 -1.1771 2.00000 244 -1.1696 2.00000 245 -1.1434 2.00000 246 -1.1044 2.00000 247 -1.0807 2.00000 248 -1.0638 2.00000 249 -1.0379 2.00000 250 -1.0354 2.00000 251 -0.9994 2.00000 252 -0.9919 2.00000 253 -0.9682 2.00000 254 -0.9517 2.00000 255 -0.9386 2.00000 256 -0.9241 2.00000 257 -0.9109 2.00000 258 -0.9037 2.00000 259 -0.8967 2.00000 260 -0.8888 2.00000 261 -0.8615 2.00000 262 -0.8593 2.00000 263 -0.8449 2.00000 264 -0.8240 2.00000 265 -0.8042 2.00000 266 -0.7975 2.00000 267 -0.7545 2.00000 268 -0.7539 2.00000 269 -0.7365 2.00000 270 -0.7163 2.00000 271 -0.7098 2.00000 272 -0.6551 2.00000 273 -0.6539 2.00000 274 -0.6453 2.00000 275 -0.5725 2.00000 276 -0.5724 2.00000 277 -0.5529 2.00000 278 -0.5380 2.00000 279 -0.3678 2.00000 280 -0.3420 2.00000 281 5.2408 0.00000 282 5.4699 0.00000 283 6.2329 0.00000 284 6.2362 0.00000 285 6.3624 0.00000 286 6.4522 0.00000 287 6.5918 0.00000 288 6.7977 0.00000 289 6.8027 0.00000 290 6.8831 0.00000 291 7.0372 0.00000 292 7.0695 0.00000 293 7.1253 0.00000 294 7.1558 0.00000 295 7.2740 0.00000 296 7.3398 0.00000 297 7.3404 0.00000 298 7.3526 0.00000 299 7.3754 0.00000 300 7.6149 0.00000 301 7.6168 0.00000 302 7.6338 0.00000 303 7.7317 0.00000 304 7.7746 0.00000 305 7.7812 0.00000 306 7.8273 0.00000 307 7.8653 0.00000 308 7.9364 0.00000 309 7.9563 0.00000 310 8.0390 0.00000 311 8.0400 0.00000 312 8.0681 0.00000 313 8.0749 0.00000 314 8.0849 0.00000 315 8.1268 0.00000 316 8.1977 0.00000 317 8.2237 0.00000 318 8.2437 0.00000 319 8.2494 0.00000 320 8.2853 0.00000 321 8.3388 0.00000 322 8.3987 0.00000 323 8.4124 0.00000 324 8.4192 0.00000 325 8.4897 0.00000 326 8.5137 0.00000 327 8.5315 0.00000 328 8.5646 0.00000 329 8.5656 0.00000 330 8.5786 0.00000 331 8.5987 0.00000 332 8.7498 0.00000 333 8.7535 0.00000 334 8.7591 0.00000 335 8.7955 0.00000 336 8.7993 0.00000 337 8.8269 0.00000 338 8.8791 0.00000 339 8.8928 0.00000 340 8.9085 0.00000 341 8.9100 0.00000 342 8.9324 0.00000 343 8.9796 0.00000 344 8.9843 0.00000 345 9.0766 0.00000 346 9.0789 0.00000 347 9.1058 0.00000 348 9.1208 0.00000 349 9.1208 0.00000 350 9.1300 0.00000 351 9.2311 0.00000 352 9.2836 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9752 2.00000 2 -27.9752 2.00000 3 -27.6424 2.00000 4 -27.6424 2.00000 5 -27.5495 2.00000 6 -27.5495 2.00000 7 -27.5431 2.00000 8 -27.5431 2.00000 9 -23.4614 2.00000 10 -23.4536 2.00000 11 -23.3949 2.00000 12 -23.3900 2.00000 13 -23.1085 2.00000 14 -23.1019 2.00000 15 -23.0467 2.00000 16 -23.0430 2.00000 17 -19.9996 2.00000 18 -19.9677 2.00000 19 -19.9211 2.00000 20 -19.8781 2.00000 21 -19.7669 2.00000 22 -19.7600 2.00000 23 -19.7304 2.00000 24 -19.7292 2.00000 25 -19.6754 2.00000 26 -19.6637 2.00000 27 -19.6329 2.00000 28 -19.6316 2.00000 29 -19.5590 2.00000 30 -19.5532 2.00000 31 -19.5403 2.00000 32 -19.5398 2.00000 33 -19.5252 2.00000 34 -19.4932 2.00000 35 -19.4845 2.00000 36 -19.4789 2.00000 37 -19.2971 2.00000 38 -19.2734 2.00000 39 -19.2299 2.00000 40 -19.2197 2.00000 41 -19.2120 2.00000 42 -19.2029 2.00000 43 -19.1814 2.00000 44 -19.1793 2.00000 45 -19.1645 2.00000 46 -19.1587 2.00000 47 -19.1080 2.00000 48 -19.1072 2.00000 49 -19.0871 2.00000 50 -19.0614 2.00000 51 -18.9578 2.00000 52 -18.9280 2.00000 53 -18.9202 2.00000 54 -18.9188 2.00000 55 -18.8715 2.00000 56 -18.8593 2.00000 57 -18.8577 2.00000 58 -18.8555 2.00000 59 -18.8162 2.00000 60 -18.7931 2.00000 61 -18.7594 2.00000 62 -18.7332 2.00000 63 -13.4294 2.00000 64 -13.4291 2.00000 65 -12.8710 2.00000 66 -12.8706 2.00000 67 -12.7799 2.00000 68 -12.7792 2.00000 69 -12.7283 2.00000 70 -12.7282 2.00000 71 -11.4893 2.00000 72 -11.4889 2.00000 73 -11.4816 2.00000 74 -11.4808 2.00000 75 -11.4531 2.00000 76 -11.4528 2.00000 77 -11.1788 2.00000 78 -11.1788 2.00000 79 -11.1568 2.00000 80 -11.1565 2.00000 81 -11.1454 2.00000 82 -11.1453 2.00000 83 -11.1287 2.00000 84 -11.1284 2.00000 85 -11.0966 2.00000 86 -11.0965 2.00000 87 -11.0672 2.00000 88 -11.0671 2.00000 89 -11.0439 2.00000 90 -11.0436 2.00000 91 -11.0404 2.00000 92 -11.0402 2.00000 93 -11.0292 2.00000 94 -11.0291 2.00000 95 -9.4426 2.00000 96 -9.2509 2.00000 97 -9.2324 2.00000 98 -9.0971 2.00000 99 -9.0543 2.00000 100 -8.9121 2.00000 101 -8.8963 2.00000 102 -8.7324 2.00000 103 -8.0080 2.00000 104 -7.9384 2.00000 105 -7.8895 2.00000 106 -7.7098 2.00000 107 -7.7045 2.00000 108 -7.6389 2.00000 109 -7.6249 2.00000 110 -7.5843 2.00000 111 -7.5630 2.00000 112 -7.5521 2.00000 113 -7.4895 2.00000 114 -7.4359 2.00000 115 -7.4135 2.00000 116 -7.3769 2.00000 117 -7.3681 2.00000 118 -7.3554 2.00000 119 -7.2968 2.00000 120 -7.2803 2.00000 121 -7.2702 2.00000 122 -7.1896 2.00000 123 -7.1637 2.00000 124 -7.0804 2.00000 125 -7.0601 2.00000 126 -6.9316 2.00000 127 -6.8971 2.00000 128 -6.8889 2.00000 129 -6.7585 2.00000 130 -6.7334 2.00000 131 -6.6883 2.00000 132 -6.6719 2.00000 133 -6.5769 2.00000 134 -6.5496 2.00000 135 -6.5482 2.00000 136 -6.5415 2.00000 137 -6.3801 2.00000 138 -6.3044 2.00000 139 -6.3030 2.00000 140 -6.2896 2.00000 141 -6.2642 2.00000 142 -6.1517 2.00000 143 -6.1465 2.00000 144 -6.1315 2.00000 145 -5.9433 2.00000 146 -5.9331 2.00000 147 -5.7337 2.00000 148 -5.7176 2.00000 149 -5.3287 2.00000 150 -5.2902 2.00000 151 -5.1572 2.00000 152 -5.1504 2.00000 153 -4.9310 2.00000 154 -4.9274 2.00000 155 -4.8378 2.00000 156 -4.8045 2.00000 157 -4.7505 2.00000 158 -4.7249 2.00000 159 -4.5942 2.00000 160 -4.5755 2.00000 161 -4.5743 2.00000 162 -4.5486 2.00000 163 -4.4243 2.00000 164 -4.4149 2.00000 165 -4.3129 2.00000 166 -4.2845 2.00000 167 -4.2369 2.00000 168 -4.2005 2.00000 169 -3.8215 2.00000 170 -3.8109 2.00000 171 -3.7613 2.00000 172 -3.6412 2.00000 173 -3.5902 2.00000 174 -3.5899 2.00000 175 -3.5121 2.00000 176 -3.4494 2.00000 177 -3.3847 2.00000 178 -3.3477 2.00000 179 -3.3473 2.00000 180 -3.3384 2.00000 181 -3.3182 2.00000 182 -3.2491 2.00000 183 -3.2253 2.00000 184 -3.2114 2.00000 185 -3.1927 2.00000 186 -3.1742 2.00000 187 -3.1630 2.00000 188 -3.1263 2.00000 189 -3.1143 2.00000 190 -3.0974 2.00000 191 -3.0713 2.00000 192 -3.0519 2.00000 193 -3.0396 2.00000 194 -2.9514 2.00000 195 -2.9380 2.00000 196 -2.9157 2.00000 197 -2.8760 2.00000 198 -2.8585 2.00000 199 -2.7844 2.00000 200 -2.7770 2.00000 201 -2.7388 2.00000 202 -2.7325 2.00000 203 -2.6336 2.00000 204 -2.6293 2.00000 205 -2.6045 2.00000 206 -2.5794 2.00000 207 -2.5339 2.00000 208 -2.5269 2.00000 209 -2.3911 2.00000 210 -2.3587 2.00000 211 -2.3112 2.00000 212 -2.2903 2.00000 213 -2.2506 2.00000 214 -2.2412 2.00000 215 -2.1852 2.00000 216 -2.1737 2.00000 217 -2.1646 2.00000 218 -2.0456 2.00000 219 -2.0332 2.00000 220 -1.9653 2.00000 221 -1.9590 2.00000 222 -1.9485 2.00000 223 -1.8816 2.00000 224 -1.7825 2.00000 225 -1.7622 2.00000 226 -1.7537 2.00000 227 -1.7449 2.00000 228 -1.7330 2.00000 229 -1.5622 2.00000 230 -1.5444 2.00000 231 -1.5358 2.00000 232 -1.5274 2.00000 233 -1.4856 2.00000 234 -1.4726 2.00000 235 -1.4318 2.00000 236 -1.3946 2.00000 237 -1.3349 2.00000 238 -1.3156 2.00000 239 -1.2699 2.00000 240 -1.2268 2.00000 241 -1.2063 2.00000 242 -1.1894 2.00000 243 -1.1787 2.00000 244 -1.1700 2.00000 245 -1.1253 2.00000 246 -1.1225 2.00000 247 -1.0907 2.00000 248 -1.0490 2.00000 249 -1.0440 2.00000 250 -1.0215 2.00000 251 -0.9973 2.00000 252 -0.9967 2.00000 253 -0.9862 2.00000 254 -0.9794 2.00000 255 -0.9493 2.00000 256 -0.9311 2.00000 257 -0.9019 2.00000 258 -0.8885 2.00000 259 -0.8884 2.00000 260 -0.8753 2.00000 261 -0.8581 2.00000 262 -0.8361 2.00000 263 -0.8176 2.00000 264 -0.8159 2.00000 265 -0.8011 2.00000 266 -0.7924 2.00000 267 -0.7900 2.00000 268 -0.7660 2.00000 269 -0.7259 2.00000 270 -0.7187 2.00000 271 -0.7012 2.00000 272 -0.6812 2.00000 273 -0.6503 2.00000 274 -0.6479 2.00000 275 -0.6033 2.00000 276 -0.5781 2.00000 277 -0.5627 2.00000 278 -0.4861 2.00000 279 -0.3683 2.00000 280 -0.3597 2.00000 281 5.4122 0.00000 282 5.7020 0.00000 283 5.8077 0.00000 284 5.8868 0.00000 285 6.4156 0.00000 286 6.4866 0.00000 287 6.6291 0.00000 288 6.7622 0.00000 289 6.7720 0.00000 290 6.9096 0.00000 291 7.1009 0.00000 292 7.1028 0.00000 293 7.1875 0.00000 294 7.2806 0.00000 295 7.3188 0.00000 296 7.3727 0.00000 297 7.3758 0.00000 298 7.4672 0.00000 299 7.5208 0.00000 300 7.5254 0.00000 301 7.5925 0.00000 302 7.6438 0.00000 303 7.6576 0.00000 304 7.7918 0.00000 305 7.8311 0.00000 306 7.8329 0.00000 307 7.8861 0.00000 308 7.9218 0.00000 309 7.9250 0.00000 310 7.9640 0.00000 311 8.0341 0.00000 312 8.0393 0.00000 313 8.0675 0.00000 314 8.1094 0.00000 315 8.1309 0.00000 316 8.1680 0.00000 317 8.2042 0.00000 318 8.2131 0.00000 319 8.2528 0.00000 320 8.2629 0.00000 321 8.3700 0.00000 322 8.3804 0.00000 323 8.4104 0.00000 324 8.4286 0.00000 325 8.4725 0.00000 326 8.4814 0.00000 327 8.5071 0.00000 328 8.5299 0.00000 329 8.5486 0.00000 330 8.5781 0.00000 331 8.6385 0.00000 332 8.6411 0.00000 333 8.6762 0.00000 334 8.7116 0.00000 335 8.7633 0.00000 336 8.8019 0.00000 337 8.8081 0.00000 338 8.8147 0.00000 339 8.8575 0.00000 340 8.9221 0.00000 341 8.9377 0.00000 342 8.9839 0.00000 343 9.0436 0.00000 344 9.0485 0.00000 345 9.1011 0.00000 346 9.1026 0.00000 347 9.1517 0.00000 348 9.1550 0.00000 349 9.1718 0.00000 350 9.1893 0.00000 351 9.1940 0.00000 352 9.2773 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9752 2.00000 2 -27.9752 2.00000 3 -27.6425 2.00000 4 -27.6424 2.00000 5 -27.5495 2.00000 6 -27.5495 2.00000 7 -27.5432 2.00000 8 -27.5431 2.00000 9 -23.4606 2.00000 10 -23.4544 2.00000 11 -23.3958 2.00000 12 -23.3892 2.00000 13 -23.1091 2.00000 14 -23.1013 2.00000 15 -23.0462 2.00000 16 -23.0436 2.00000 17 -20.0002 2.00000 18 -19.9670 2.00000 19 -19.9214 2.00000 20 -19.8774 2.00000 21 -19.7642 2.00000 22 -19.7608 2.00000 23 -19.7341 2.00000 24 -19.7295 2.00000 25 -19.6724 2.00000 26 -19.6641 2.00000 27 -19.6335 2.00000 28 -19.6325 2.00000 29 -19.5586 2.00000 30 -19.5542 2.00000 31 -19.5443 2.00000 32 -19.5349 2.00000 33 -19.5246 2.00000 34 -19.4970 2.00000 35 -19.4846 2.00000 36 -19.4761 2.00000 37 -19.2930 2.00000 38 -19.2759 2.00000 39 -19.2358 2.00000 40 -19.2146 2.00000 41 -19.2144 2.00000 42 -19.2037 2.00000 43 -19.1841 2.00000 44 -19.1753 2.00000 45 -19.1643 2.00000 46 -19.1607 2.00000 47 -19.1114 2.00000 48 -19.0980 2.00000 49 -19.0841 2.00000 50 -19.0669 2.00000 51 -18.9571 2.00000 52 -18.9280 2.00000 53 -18.9211 2.00000 54 -18.9194 2.00000 55 -18.8723 2.00000 56 -18.8601 2.00000 57 -18.8560 2.00000 58 -18.8551 2.00000 59 -18.8161 2.00000 60 -18.7931 2.00000 61 -18.7595 2.00000 62 -18.7334 2.00000 63 -13.4298 2.00000 64 -13.4287 2.00000 65 -12.8728 2.00000 66 -12.8687 2.00000 67 -12.7806 2.00000 68 -12.7782 2.00000 69 -12.7305 2.00000 70 -12.7261 2.00000 71 -11.4893 2.00000 72 -11.4890 2.00000 73 -11.4831 2.00000 74 -11.4795 2.00000 75 -11.4531 2.00000 76 -11.4529 2.00000 77 -11.1809 2.00000 78 -11.1760 2.00000 79 -11.1566 2.00000 80 -11.1520 2.00000 81 -11.1518 2.00000 82 -11.1463 2.00000 83 -11.1305 2.00000 84 -11.1241 2.00000 85 -11.0982 2.00000 86 -11.0962 2.00000 87 -11.0698 2.00000 88 -11.0645 2.00000 89 -11.0457 2.00000 90 -11.0417 2.00000 91 -11.0416 2.00000 92 -11.0391 2.00000 93 -11.0306 2.00000 94 -11.0277 2.00000 95 -9.4431 2.00000 96 -9.2487 2.00000 97 -9.2297 2.00000 98 -9.0882 2.00000 99 -9.0615 2.00000 100 -8.9138 2.00000 101 -8.9052 2.00000 102 -8.7273 2.00000 103 -8.0104 2.00000 104 -7.9356 2.00000 105 -7.8882 2.00000 106 -7.7256 2.00000 107 -7.6933 2.00000 108 -7.6428 2.00000 109 -7.6234 2.00000 110 -7.6016 2.00000 111 -7.5770 2.00000 112 -7.4924 2.00000 113 -7.4893 2.00000 114 -7.4376 2.00000 115 -7.4314 2.00000 116 -7.4014 2.00000 117 -7.3699 2.00000 118 -7.3130 2.00000 119 -7.2874 2.00000 120 -7.2819 2.00000 121 -7.2814 2.00000 122 -7.1915 2.00000 123 -7.1790 2.00000 124 -7.1006 2.00000 125 -7.0410 2.00000 126 -6.9207 2.00000 127 -6.8923 2.00000 128 -6.8763 2.00000 129 -6.7800 2.00000 130 -6.7569 2.00000 131 -6.6760 2.00000 132 -6.6348 2.00000 133 -6.6171 2.00000 134 -6.6165 2.00000 135 -6.5225 2.00000 136 -6.5014 2.00000 137 -6.3619 2.00000 138 -6.3054 2.00000 139 -6.3050 2.00000 140 -6.2884 2.00000 141 -6.2630 2.00000 142 -6.1775 2.00000 143 -6.1306 2.00000 144 -6.1280 2.00000 145 -5.9588 2.00000 146 -5.9136 2.00000 147 -5.7332 2.00000 148 -5.7250 2.00000 149 -5.3416 2.00000 150 -5.2329 2.00000 151 -5.1956 2.00000 152 -5.1467 2.00000 153 -4.9523 2.00000 154 -4.9206 2.00000 155 -4.8396 2.00000 156 -4.8021 2.00000 157 -4.7897 2.00000 158 -4.6575 2.00000 159 -4.6107 2.00000 160 -4.5708 2.00000 161 -4.5636 2.00000 162 -4.5545 2.00000 163 -4.4639 2.00000 164 -4.4026 2.00000 165 -4.3073 2.00000 166 -4.2930 2.00000 167 -4.2310 2.00000 168 -4.2074 2.00000 169 -3.8141 2.00000 170 -3.8101 2.00000 171 -3.7748 2.00000 172 -3.6357 2.00000 173 -3.6147 2.00000 174 -3.5660 2.00000 175 -3.4848 2.00000 176 -3.4392 2.00000 177 -3.3795 2.00000 178 -3.3727 2.00000 179 -3.3428 2.00000 180 -3.3341 2.00000 181 -3.3129 2.00000 182 -3.2710 2.00000 183 -3.2331 2.00000 184 -3.2093 2.00000 185 -3.1723 2.00000 186 -3.1659 2.00000 187 -3.1582 2.00000 188 -3.1230 2.00000 189 -3.1085 2.00000 190 -3.0940 2.00000 191 -3.0827 2.00000 192 -3.0466 2.00000 193 -3.0378 2.00000 194 -2.9797 2.00000 195 -2.9492 2.00000 196 -2.9398 2.00000 197 -2.8721 2.00000 198 -2.8290 2.00000 199 -2.7972 2.00000 200 -2.7640 2.00000 201 -2.7311 2.00000 202 -2.7183 2.00000 203 -2.6365 2.00000 204 -2.6290 2.00000 205 -2.6133 2.00000 206 -2.5663 2.00000 207 -2.5295 2.00000 208 -2.5187 2.00000 209 -2.4284 2.00000 210 -2.3452 2.00000 211 -2.3019 2.00000 212 -2.2875 2.00000 213 -2.2613 2.00000 214 -2.2387 2.00000 215 -2.1920 2.00000 216 -2.1643 2.00000 217 -2.1623 2.00000 218 -2.0587 2.00000 219 -1.9962 2.00000 220 -1.9907 2.00000 221 -1.9669 2.00000 222 -1.9573 2.00000 223 -1.8847 2.00000 224 -1.7823 2.00000 225 -1.7771 2.00000 226 -1.7561 2.00000 227 -1.7468 2.00000 228 -1.7335 2.00000 229 -1.5576 2.00000 230 -1.5440 2.00000 231 -1.5336 2.00000 232 -1.5258 2.00000 233 -1.4737 2.00000 234 -1.4695 2.00000 235 -1.4231 2.00000 236 -1.3916 2.00000 237 -1.3377 2.00000 238 -1.3038 2.00000 239 -1.2620 2.00000 240 -1.2601 2.00000 241 -1.2166 2.00000 242 -1.2068 2.00000 243 -1.1809 2.00000 244 -1.1757 2.00000 245 -1.1467 2.00000 246 -1.1263 2.00000 247 -1.0698 2.00000 248 -1.0595 2.00000 249 -1.0398 2.00000 250 -1.0126 2.00000 251 -0.9985 2.00000 252 -0.9965 2.00000 253 -0.9537 2.00000 254 -0.9480 2.00000 255 -0.9207 2.00000 256 -0.9164 2.00000 257 -0.9151 2.00000 258 -0.9150 2.00000 259 -0.8937 2.00000 260 -0.8642 2.00000 261 -0.8611 2.00000 262 -0.8525 2.00000 263 -0.8510 2.00000 264 -0.8231 2.00000 265 -0.8131 2.00000 266 -0.7863 2.00000 267 -0.7599 2.00000 268 -0.7436 2.00000 269 -0.7239 2.00000 270 -0.7231 2.00000 271 -0.7019 2.00000 272 -0.6784 2.00000 273 -0.6534 2.00000 274 -0.6483 2.00000 275 -0.6207 2.00000 276 -0.5960 2.00000 277 -0.5550 2.00000 278 -0.4908 2.00000 279 -0.3585 2.00000 280 -0.3574 2.00000 281 5.4990 0.00000 282 5.7279 0.00000 283 5.9595 0.00000 284 6.0003 0.00000 285 6.0619 0.00000 286 6.2288 0.00000 287 6.3773 0.00000 288 6.7163 0.00000 289 7.0082 0.00000 290 7.0170 0.00000 291 7.1802 0.00000 292 7.2219 0.00000 293 7.2469 0.00000 294 7.3095 0.00000 295 7.3432 0.00000 296 7.3837 0.00000 297 7.4041 0.00000 298 7.4080 0.00000 299 7.4632 0.00000 300 7.5897 0.00000 301 7.6165 0.00000 302 7.6607 0.00000 303 7.7713 0.00000 304 7.7818 0.00000 305 7.7900 0.00000 306 7.8521 0.00000 307 7.8866 0.00000 308 7.8903 0.00000 309 7.9075 0.00000 310 7.9876 0.00000 311 8.0067 0.00000 312 8.0573 0.00000 313 8.0881 0.00000 314 8.1313 0.00000 315 8.1329 0.00000 316 8.1512 0.00000 317 8.1650 0.00000 318 8.2273 0.00000 319 8.2406 0.00000 320 8.2754 0.00000 321 8.3014 0.00000 322 8.3391 0.00000 323 8.3845 0.00000 324 8.3861 0.00000 325 8.4227 0.00000 326 8.4313 0.00000 327 8.4698 0.00000 328 8.5470 0.00000 329 8.5710 0.00000 330 8.6108 0.00000 331 8.6244 0.00000 332 8.6647 0.00000 333 8.7124 0.00000 334 8.7702 0.00000 335 8.7737 0.00000 336 8.7931 0.00000 337 8.7985 0.00000 338 8.8591 0.00000 339 8.8769 0.00000 340 8.8980 0.00000 341 8.9114 0.00000 342 8.9173 0.00000 343 8.9286 0.00000 344 9.0504 0.00000 345 9.0617 0.00000 346 9.1083 0.00000 347 9.1758 0.00000 348 9.2129 0.00000 349 9.2313 0.00000 350 9.2381 0.00000 351 9.2647 0.00000 352 9.2662 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.154 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.154 -2.162 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.723 0.000 -0.000 -16.477 0.000 -0.000 -0.001 -0.001 0.000 -16.725 0.001 0.000 -16.480 0.001 -0.001 -0.001 -0.000 0.001 -16.724 -0.000 0.001 -16.479 0.000 0.000 -16.477 0.000 -0.000 -16.228 0.000 -0.000 -0.001 -0.001 0.000 -16.480 0.001 0.000 -16.230 0.001 -0.001 -0.001 -0.000 0.001 -16.479 -0.000 0.001 -16.229 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.024 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.225 0.000 0.086 0.012 0.000 -0.074 0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.407 0.000 0.000 -1.378 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.018 0.086 0.000 3.239 0.003 0.000 -1.246 0.007 0.000 0.000 0.033 -0.014 -0.005 -0.024 0.012 0.000 0.003 3.334 0.000 0.007 -1.324 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.378 0.000 0.000 1.361 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.074 0.000 -1.246 0.007 0.000 1.263 -0.016 0.000 0.000 -0.027 0.014 0.004 0.025 0.001 0.000 0.007 -1.324 0.000 -0.016 1.325 0.000 0.000 0.014 0.008 0.013 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2999742 Edisp (eV): -12.72641 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.48028 1161.48028 1161.48028 Ewald -5425.99426 -8342.88671 -7302.56992 0.00000 -0.00000 409.33262 Hartree 5820.67077 3865.69049 4328.68187 0.00000 0.00000 272.28215 E(xc) -2509.67289 -2514.26852 -2510.95013 0.00014 0.00002 1.26237 Local -8682.38583 -4023.88921 -5322.93313 0.00179 0.00000 -657.63079 n-local -688.16658 -696.73851 -688.47007 -0.01448 -0.00026 -1.92143 augment 157.00430 170.43982 156.22344 -0.00185 0.00020 -0.66855 Kinetic 10180.85434 10394.86965 10192.45185 0.06261 0.00110 -22.36955 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83241 -14.92784 -13.58443 -0.00000 0.00000 0.35606 ------------------------------------------------------------------------------------- Total -0.04227 -0.23054 0.32975 0.00000 0.00000 0.64287 in kB -0.04556 -0.24846 0.35538 0.00000 0.00000 0.69282 external pressure = 0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.67 direct lattice vectors reciprocal lattice vectors 19.736352761 0.000000000 -0.114431372 0.050694961 -0.062537578 0.004663421 9.868176380 7.995192865 -0.057215686 0.000000000 0.125075157 0.000000000 -0.867139579 0.000000000 9.426471486 0.000615405 0.000000000 0.106140844 length of vectors 19.736684494 12.700680598 9.466271480 0.080639167 0.125075157 0.106142628 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.129E-04 0.490E+02 0.126E+03 0.150E-10 -.495E+02 0.557E+00 0.000E+00 0.497E+00 -.201E-02 -.851E-06 0.316E-03 0.127E+03 -.129E-04 -.490E+02 -.126E+03 -.165E-10 0.495E+02 -.557E+00 0.000E+00 -.497E+00 0.201E-02 0.851E-06 -.316E-03 -.133E+03 0.127E-06 0.593E+02 0.133E+03 -.762E-11 -.595E+02 0.671E+00 0.000E+00 0.177E+00 0.469E-02 0.750E-06 0.176E-02 0.133E+03 -.127E-06 -.593E+02 -.133E+03 0.118E-10 0.595E+02 -.671E+00 0.000E+00 -.177E+00 -.469E-02 -.750E-06 -.176E-02 -.346E+02 -.762E+02 -.650E+02 0.340E+02 0.755E+02 0.655E+02 0.477E+00 0.584E+00 -.436E+00 0.241E-02 0.158E-02 -.392E-02 0.346E+02 -.762E+02 0.650E+02 -.340E+02 0.755E+02 -.655E+02 -.477E+00 0.584E+00 0.436E+00 -.241E-02 0.158E-02 0.392E-02 0.346E+02 0.762E+02 0.650E+02 -.340E+02 -.755E+02 -.655E+02 -.477E+00 -.584E+00 0.436E+00 -.241E-02 -.158E-02 0.392E-02 -.346E+02 0.762E+02 -.650E+02 0.340E+02 -.755E+02 0.655E+02 0.477E+00 -.584E+00 -.436E+00 0.241E-02 -.158E-02 -.392E-02 -.725E-12 0.676E-14 -.215E-11 -.132E-13 -.160E-12 -.251E-12 0.947E-28 0.000E+00 0.000E+00 -.183E-12 0.600E-12 0.819E-12 0.265E-13 0.100E-12 0.281E-13 0.625E-12 -.278E-11 -.104E-12 -.868E-29 0.000E+00 0.000E+00 0.220E-12 0.265E-12 0.462E-12 -.709E-13 -.125E-13 -.289E-13 -.196E-12 -.933E-14 -.600E-12 0.151E-27 0.000E+00 0.000E+00 -.118E-12 -.466E-12 0.279E-12 -.476E-12 -.405E-12 0.186E-11 0.304E-12 0.395E-12 -.590E-12 -.151E-27 0.000E+00 -.404E-27 0.529E-13 -.443E-12 0.171E-12 -.159E+01 0.123E+01 0.278E+01 0.152E+01 -.108E+01 -.321E+01 0.733E-01 -.156E+00 0.448E+00 0.493E-05 0.633E-03 0.959E-03 0.159E+01 0.123E+01 -.278E+01 -.152E+01 -.108E+01 0.321E+01 -.733E-01 -.156E+00 -.448E+00 -.469E-05 0.633E-03 -.959E-03 0.159E+01 -.123E+01 -.278E+01 -.152E+01 0.108E+01 0.321E+01 -.733E-01 0.156E+00 -.448E+00 -.493E-05 -.633E-03 -.959E-03 -.159E+01 -.123E+01 0.278E+01 0.152E+01 0.108E+01 -.321E+01 0.733E-01 0.156E+00 0.448E+00 0.469E-05 -.633E-03 0.959E-03 -.551E+02 -.946E-01 -.331E+01 0.540E+02 -.163E+01 0.405E+01 0.104E+01 0.174E+01 -.712E+00 0.467E-02 0.274E-02 -.735E-03 0.551E+02 -.946E-01 0.331E+01 -.540E+02 -.163E+01 -.405E+01 -.104E+01 0.174E+01 0.712E+00 -.467E-02 0.274E-02 0.735E-03 0.551E+02 0.946E-01 0.331E+01 -.540E+02 0.163E+01 -.405E+01 -.104E+01 -.174E+01 0.712E+00 -.467E-02 -.274E-02 0.735E-03 -.551E+02 0.946E-01 -.331E+01 0.540E+02 0.163E+01 0.405E+01 0.104E+01 -.174E+01 -.712E+00 0.467E-02 -.274E-02 -.735E-03 0.486E+02 0.221E+01 0.102E+02 -.511E+02 -.997E+00 -.101E+02 0.242E+01 -.121E+01 -.982E-01 -.221E-02 0.455E-03 -.978E-04 -.486E+02 0.221E+01 -.102E+02 0.511E+02 -.997E+00 0.101E+02 -.242E+01 -.121E+01 0.982E-01 0.221E-02 0.455E-03 0.976E-04 -.486E+02 -.221E+01 -.102E+02 0.511E+02 0.997E+00 0.101E+02 -.242E+01 0.121E+01 0.982E-01 0.221E-02 -.455E-03 0.978E-04 0.486E+02 -.221E+01 0.102E+02 -.511E+02 0.997E+00 -.101E+02 0.242E+01 0.121E+01 -.982E-01 -.221E-02 -.455E-03 -.976E-04 0.123E+02 -.633E-05 -.544E+02 -.127E+02 -.848E-11 0.546E+02 0.409E+00 0.000E+00 -.206E+00 0.177E-02 0.489E-06 0.724E-02 -.123E+02 0.633E-05 0.544E+02 0.127E+02 0.717E-11 -.546E+02 -.409E+00 0.000E+00 0.206E+00 -.177E-02 -.489E-06 -.724E-02 0.324E+02 -.148E-05 0.731E+02 -.330E+02 -.292E-11 -.736E+02 0.590E+00 0.000E+00 0.581E+00 0.231E-02 0.614E-06 0.308E-02 -.324E+02 0.148E-05 -.731E+02 0.330E+02 0.289E-11 0.736E+02 -.590E+00 0.000E+00 -.581E+00 -.231E-02 -.614E-06 -.308E-02 0.191E+02 -.784E+02 0.299E+02 -.194E+02 0.786E+02 -.303E+02 0.283E+00 -.120E+00 0.292E+00 0.103E-02 0.289E-02 0.115E-02 -.191E+02 -.784E+02 -.299E+02 0.194E+02 0.786E+02 0.303E+02 -.283E+00 -.120E+00 -.292E+00 -.103E-02 0.289E-02 -.115E-02 -.191E+02 0.784E+02 -.299E+02 0.194E+02 -.786E+02 0.303E+02 -.283E+00 0.120E+00 -.292E+00 -.103E-02 -.289E-02 -.115E-02 0.191E+02 0.784E+02 0.299E+02 -.194E+02 -.786E+02 -.303E+02 0.283E+00 0.120E+00 0.292E+00 0.103E-02 -.289E-02 0.115E-02 0.246E+02 -.217E+03 0.961E+02 -.345E+02 0.253E+03 -.115E+03 0.101E+02 -.356E+02 0.195E+02 -.268E-02 0.211E-02 -.221E-02 -.246E+02 -.217E+03 -.961E+02 0.345E+02 0.253E+03 0.115E+03 -.101E+02 -.356E+02 -.195E+02 0.268E-02 0.211E-02 0.221E-02 -.246E+02 0.217E+03 -.961E+02 0.345E+02 -.253E+03 0.115E+03 -.101E+02 0.356E+02 -.195E+02 0.268E-02 -.211E-02 0.221E-02 0.246E+02 0.217E+03 0.961E+02 -.345E+02 -.253E+03 -.115E+03 0.101E+02 0.356E+02 0.195E+02 -.268E-02 -.211E-02 -.221E-02 0.682E+01 0.225E+03 0.112E+03 -.154E+02 -.261E+03 -.134E+03 0.864E+01 0.363E+02 0.218E+02 -.694E-05 -.264E-03 0.349E-02 -.682E+01 0.225E+03 -.112E+03 0.154E+02 -.261E+03 0.134E+03 -.864E+01 0.363E+02 -.218E+02 0.781E-05 -.264E-03 -.349E-02 -.682E+01 -.225E+03 -.112E+03 0.154E+02 0.261E+03 0.134E+03 -.864E+01 -.363E+02 -.218E+02 0.694E-05 0.264E-03 -.349E-02 0.682E+01 -.225E+03 0.112E+03 -.154E+02 0.261E+03 -.134E+03 0.864E+01 -.363E+02 0.218E+02 -.781E-05 0.264E-03 0.349E-02 0.356E+02 0.409E+01 -.234E+03 -.500E+02 -.495E+01 0.275E+03 0.145E+02 0.846E+00 -.414E+02 -.678E-03 0.238E-02 0.521E-03 -.356E+02 0.409E+01 0.234E+03 0.500E+02 -.495E+01 -.275E+03 -.145E+02 0.846E+00 0.414E+02 0.678E-03 0.238E-02 -.520E-03 -.356E+02 -.409E+01 0.234E+03 0.500E+02 0.495E+01 -.275E+03 -.145E+02 -.846E+00 0.414E+02 0.678E-03 -.238E-02 -.521E-03 0.356E+02 -.409E+01 -.234E+03 -.500E+02 0.495E+01 0.275E+03 0.145E+02 -.846E+00 -.414E+02 -.678E-03 -.238E-02 0.520E-03 -.112E+02 -.202E+03 0.106E+03 0.271E+01 0.236E+03 -.123E+03 0.854E+01 -.340E+02 0.175E+02 0.162E-02 0.653E-03 0.416E-02 0.112E+02 -.202E+03 -.106E+03 -.271E+01 0.236E+03 0.123E+03 -.854E+01 -.340E+02 -.175E+02 -.162E-02 0.653E-03 -.416E-02 0.112E+02 0.202E+03 -.106E+03 -.271E+01 -.236E+03 0.123E+03 -.854E+01 0.340E+02 -.175E+02 -.162E-02 -.653E-03 -.416E-02 -.112E+02 0.202E+03 0.106E+03 0.271E+01 -.236E+03 -.123E+03 0.854E+01 0.340E+02 0.175E+02 0.162E-02 -.653E-03 0.416E-02 0.137E+02 0.194E+03 0.108E+03 -.244E+02 -.226E+03 -.125E+03 0.108E+02 0.324E+02 0.177E+02 0.194E-02 -.299E-03 -.219E-02 -.137E+02 0.194E+03 -.108E+03 0.244E+02 -.226E+03 0.125E+03 -.108E+02 0.324E+02 -.177E+02 -.194E-02 -.300E-03 0.219E-02 -.137E+02 -.194E+03 -.108E+03 0.244E+02 0.226E+03 0.125E+03 -.108E+02 -.324E+02 -.177E+02 -.194E-02 0.299E-03 0.219E-02 0.137E+02 -.194E+03 0.108E+03 -.244E+02 0.226E+03 -.125E+03 0.108E+02 -.324E+02 0.177E+02 0.194E-02 0.300E-03 -.219E-02 0.285E+02 -.245E+01 -.219E+03 -.410E+02 0.331E+01 0.257E+03 0.126E+02 -.870E+00 -.389E+02 0.119E-02 0.200E-02 0.303E-02 -.285E+02 -.245E+01 0.219E+03 0.410E+02 0.331E+01 -.257E+03 -.126E+02 -.870E+00 0.389E+02 -.119E-02 0.200E-02 -.303E-02 -.285E+02 0.245E+01 0.219E+03 0.410E+02 -.331E+01 -.257E+03 -.126E+02 0.870E+00 0.389E+02 -.119E-02 -.200E-02 -.303E-02 0.285E+02 0.245E+01 -.219E+03 -.410E+02 -.331E+01 0.257E+03 0.126E+02 0.870E+00 -.389E+02 0.119E-02 -.200E-02 0.303E-02 -.245E+03 -.496E+02 -.112E+02 0.286E+03 0.563E+02 0.151E+02 -.404E+02 -.664E+01 -.388E+01 -.132E-02 0.557E-03 0.595E-03 0.245E+03 -.496E+02 0.112E+02 -.286E+03 0.563E+02 -.151E+02 0.404E+02 -.664E+01 0.388E+01 0.132E-02 0.558E-03 -.595E-03 0.245E+03 0.496E+02 0.112E+02 -.286E+03 -.563E+02 -.151E+02 0.404E+02 0.664E+01 0.388E+01 0.132E-02 -.557E-03 -.595E-03 -.245E+03 0.496E+02 -.112E+02 0.286E+03 -.563E+02 0.151E+02 -.404E+02 0.664E+01 -.388E+01 -.132E-02 -.558E-03 0.595E-03 -.272E+03 0.178E+02 -.742E+00 0.319E+03 -.193E+02 0.155E+01 -.470E+02 0.149E+01 -.846E+00 0.567E-02 0.629E-03 0.189E-02 0.272E+03 0.178E+02 0.742E+00 -.319E+03 -.193E+02 -.155E+01 0.470E+02 0.149E+01 0.846E+00 -.567E-02 0.629E-03 -.189E-02 0.272E+03 -.178E+02 0.742E+00 -.319E+03 0.193E+02 -.155E+01 0.470E+02 -.149E+01 0.846E+00 -.567E-02 -.629E-03 -.189E-02 -.272E+03 -.178E+02 -.742E+00 0.319E+03 0.193E+02 0.155E+01 -.470E+02 -.149E+01 -.846E+00 0.567E-02 -.629E-03 0.189E-02 -.783E+01 -.737E-06 -.116E+03 -.610E+01 -.261E-11 0.830E+02 0.139E+02 0.000E+00 0.328E+02 -.135E-02 -.647E-07 0.447E-02 0.783E+01 0.737E-06 0.116E+03 0.610E+01 -.969E-11 -.830E+02 -.139E+02 0.000E+00 -.328E+02 0.135E-02 0.647E-07 -.447E-02 -.122E-03 0.314E-05 -.106E+03 -.396E+01 0.233E-11 0.727E+02 0.396E+01 0.000E+00 0.329E+02 0.580E-02 -.191E-06 -.136E-02 0.122E-03 -.314E-05 0.106E+03 0.396E+01 -.319E-11 -.727E+02 -.396E+01 0.000E+00 -.329E+02 -.580E-02 0.191E-06 0.136E-02 0.228E+02 0.522E+02 -.847E+00 -.284E+02 -.197E+02 -.842E+01 0.553E+01 -.325E+02 0.927E+01 0.135E-01 0.182E-03 0.350E-02 -.228E+02 0.522E+02 0.847E+00 0.284E+02 -.197E+02 0.842E+01 -.553E+01 -.325E+02 -.927E+01 -.135E-01 0.181E-03 -.350E-02 -.228E+02 -.522E+02 0.847E+00 0.284E+02 0.197E+02 0.842E+01 -.553E+01 0.325E+02 -.927E+01 -.135E-01 -.182E-03 -.350E-02 0.228E+02 -.522E+02 -.847E+00 -.284E+02 0.197E+02 -.842E+01 0.553E+01 0.325E+02 0.927E+01 0.135E-01 -.181E-03 0.350E-02 0.193E+02 -.108E+03 0.145E+03 -.553E+02 0.102E+03 -.162E+03 0.360E+02 0.618E+01 0.171E+02 0.386E-02 0.395E-02 0.254E-02 -.193E+02 -.108E+03 -.145E+03 0.553E+02 0.102E+03 0.162E+03 -.360E+02 0.618E+01 -.171E+02 -.386E-02 0.395E-02 -.254E-02 -.193E+02 0.108E+03 -.145E+03 0.553E+02 -.102E+03 0.162E+03 -.360E+02 -.618E+01 -.171E+02 -.386E-02 -.395E-02 -.254E-02 0.193E+02 0.108E+03 0.145E+03 -.553E+02 -.102E+03 -.162E+03 0.360E+02 -.618E+01 0.171E+02 0.386E-02 -.395E-02 0.254E-02 0.239E+02 0.112E+03 0.881E+02 -.614E+02 -.101E+03 -.875E+02 0.375E+02 -.113E+02 -.536E+00 0.766E-03 0.178E-02 -.112E-01 -.239E+02 0.112E+03 -.881E+02 0.614E+02 -.101E+03 0.875E+02 -.375E+02 -.113E+02 0.536E+00 -.766E-03 0.178E-02 0.112E-01 -.239E+02 -.112E+03 -.881E+02 0.614E+02 0.101E+03 0.875E+02 -.375E+02 0.113E+02 0.536E+00 -.766E-03 -.178E-02 0.112E-01 0.239E+02 -.112E+03 0.881E+02 -.614E+02 0.101E+03 -.875E+02 0.375E+02 0.113E+02 -.536E+00 0.766E-03 -.178E-02 -.112E-01 -.187E+02 0.339E+02 -.283E+02 0.399E+02 -.117E+02 0.411E+02 -.211E+02 -.222E+02 -.128E+02 -.314E-03 -.112E-02 0.596E-02 0.187E+02 0.339E+02 0.283E+02 -.399E+02 -.117E+02 -.411E+02 0.211E+02 -.222E+02 0.128E+02 0.315E-03 -.112E-02 -.596E-02 0.187E+02 -.339E+02 0.283E+02 -.399E+02 0.117E+02 -.411E+02 0.211E+02 0.222E+02 0.128E+02 0.314E-03 0.112E-02 -.596E-02 -.187E+02 -.339E+02 -.283E+02 0.399E+02 0.117E+02 0.411E+02 -.211E+02 0.222E+02 -.128E+02 -.315E-03 0.112E-02 0.596E-02 0.352E+02 -.762E-05 -.488E+02 -.635E+02 0.455E-11 0.262E+02 0.284E+02 0.271E-19 0.226E+02 0.407E-02 -.458E-06 -.102E-01 -.352E+02 0.762E-05 0.488E+02 0.635E+02 -.539E-11 -.262E+02 -.284E+02 -.271E-19 -.226E+02 -.407E-02 0.458E-06 0.102E-01 -.724E+02 -.544E-05 -.367E+02 0.803E+02 -.479E-12 0.383E+02 -.787E+01 0.000E+00 -.151E+01 0.655E-03 0.695E-09 0.703E-03 0.724E+02 0.544E-05 0.367E+02 -.803E+02 -.104E-11 -.383E+02 0.787E+01 0.000E+00 0.151E+01 -.655E-03 -.694E-09 -.703E-03 0.320E+02 0.400E-06 -.915E+02 -.360E+02 -.690E-14 0.990E+02 0.403E+01 0.000E+00 -.743E+01 0.109E-03 -.381E-07 0.568E-03 -.320E+02 -.400E-06 0.915E+02 0.360E+02 -.107E-11 -.990E+02 -.403E+01 0.000E+00 0.743E+01 -.109E-03 0.381E-07 -.568E-03 -.530E+02 0.200E-05 -.383E+02 0.597E+02 0.530E-12 0.412E+02 -.673E+01 0.000E+00 -.285E+01 0.136E-03 -.705E-07 -.660E-03 0.530E+02 -.200E-05 0.383E+02 -.597E+02 -.663E-12 -.412E+02 0.673E+01 0.000E+00 0.285E+01 -.136E-03 0.705E-07 0.660E-03 0.486E+02 0.105E-05 -.882E+02 -.538E+02 -.807E-13 0.948E+02 0.523E+01 0.000E+00 -.661E+01 0.282E-03 -.755E-08 -.566E-03 -.486E+02 -.105E-05 0.882E+02 0.538E+02 -.865E-13 -.948E+02 -.523E+01 0.000E+00 0.661E+01 -.282E-03 0.755E-08 0.566E-03 -.366E+02 0.277E+02 -.475E+02 0.411E+02 -.297E+02 0.526E+02 -.446E+01 0.199E+01 -.506E+01 -.329E-04 0.292E-03 -.941E-03 0.366E+02 0.277E+02 0.475E+02 -.411E+02 -.297E+02 -.526E+02 0.446E+01 0.199E+01 0.506E+01 0.329E-04 0.292E-03 0.940E-03 0.366E+02 -.277E+02 0.475E+02 -.411E+02 0.297E+02 -.526E+02 0.446E+01 -.199E+01 0.506E+01 0.329E-04 -.292E-03 0.941E-03 -.366E+02 -.277E+02 -.475E+02 0.411E+02 0.297E+02 0.526E+02 -.446E+01 -.199E+01 -.506E+01 -.329E-04 -.292E-03 -.940E-03 0.401E+02 0.656E+02 0.201E+02 -.442E+02 -.718E+02 -.221E+02 0.414E+01 0.613E+01 0.194E+01 0.858E-03 0.868E-04 0.196E-04 -.401E+02 0.656E+02 -.201E+02 0.442E+02 -.718E+02 0.221E+02 -.414E+01 0.613E+01 -.194E+01 -.858E-03 0.867E-04 -.196E-04 -.401E+02 -.656E+02 -.201E+02 0.442E+02 0.718E+02 0.221E+02 -.414E+01 -.613E+01 -.194E+01 -.858E-03 -.868E-04 -.196E-04 0.401E+02 -.656E+02 0.201E+02 -.442E+02 0.718E+02 -.221E+02 0.414E+01 -.613E+01 0.194E+01 0.858E-03 -.867E-04 0.196E-04 -.617E+02 -.177E+02 0.472E+02 0.686E+02 0.172E+02 -.510E+02 -.688E+01 0.485E+00 0.380E+01 0.356E-03 0.389E-03 0.478E-03 0.617E+02 -.177E+02 -.472E+02 -.686E+02 0.172E+02 0.510E+02 0.688E+01 0.485E+00 -.380E+01 -.356E-03 0.389E-03 -.478E-03 0.617E+02 0.177E+02 -.472E+02 -.686E+02 -.172E+02 0.510E+02 0.688E+01 -.485E+00 -.380E+01 -.356E-03 -.389E-03 -.478E-03 -.617E+02 0.177E+02 0.472E+02 0.686E+02 -.172E+02 -.510E+02 -.688E+01 -.485E+00 0.380E+01 0.356E-03 -.389E-03 0.478E-03 -.217E+02 -.459E+02 -.244E+02 0.233E+02 0.495E+02 0.312E+02 -.156E+01 -.358E+01 -.681E+01 0.347E-03 0.254E-03 0.397E-03 0.217E+02 -.459E+02 0.244E+02 -.233E+02 0.495E+02 -.312E+02 0.156E+01 -.358E+01 0.681E+01 -.347E-03 0.254E-03 -.397E-03 0.217E+02 0.459E+02 0.244E+02 -.233E+02 -.495E+02 -.312E+02 0.156E+01 0.358E+01 0.681E+01 -.347E-03 -.254E-03 -.397E-03 -.217E+02 0.459E+02 -.244E+02 0.233E+02 -.495E+02 0.312E+02 -.156E+01 0.358E+01 -.681E+01 0.347E-03 -.254E-03 0.397E-03 -.488E+02 0.233E+02 0.644E+02 0.538E+02 -.229E+02 -.711E+02 -.507E+01 -.425E+00 0.665E+01 0.103E-03 0.185E-03 -.378E-03 0.488E+02 0.233E+02 -.644E+02 -.538E+02 -.229E+02 0.711E+02 0.507E+01 -.425E+00 -.665E+01 -.103E-03 0.185E-03 0.378E-03 0.488E+02 -.233E+02 -.644E+02 -.538E+02 0.229E+02 0.711E+02 0.507E+01 0.425E+00 -.665E+01 -.103E-03 -.185E-03 0.378E-03 -.488E+02 -.233E+02 0.644E+02 0.538E+02 0.229E+02 -.711E+02 -.507E+01 0.425E+00 0.665E+01 0.103E-03 -.185E-03 -.378E-03 -.367E+02 0.549E+02 -.238E+02 0.402E+02 -.595E+02 0.296E+02 -.344E+01 0.454E+01 -.581E+01 0.562E-03 -.225E-03 -.506E-03 0.367E+02 0.549E+02 0.238E+02 -.402E+02 -.595E+02 -.296E+02 0.344E+01 0.454E+01 0.581E+01 -.562E-03 -.225E-03 0.506E-03 0.367E+02 -.549E+02 0.238E+02 -.402E+02 0.595E+02 -.296E+02 0.344E+01 -.454E+01 0.581E+01 -.562E-03 0.225E-03 0.506E-03 -.367E+02 -.549E+02 -.238E+02 0.402E+02 0.595E+02 0.296E+02 -.344E+01 -.454E+01 -.581E+01 0.562E-03 0.225E-03 -.506E-03 -.294E+01 0.800E+02 -.290E+01 0.367E+01 -.877E+02 0.229E+01 -.749E+00 0.765E+01 0.603E+00 0.361E-03 -.747E-04 0.522E-03 0.294E+01 0.800E+02 0.290E+01 -.367E+01 -.877E+02 -.229E+01 0.749E+00 0.765E+01 -.603E+00 -.361E-03 -.748E-04 -.522E-03 0.294E+01 -.800E+02 0.290E+01 -.367E+01 0.877E+02 -.229E+01 0.749E+00 -.765E+01 -.603E+00 -.361E-03 0.747E-04 -.522E-03 -.294E+01 -.800E+02 -.290E+01 0.367E+01 0.877E+02 0.229E+01 -.749E+00 -.765E+01 0.603E+00 0.361E-03 0.748E-04 0.522E-03 0.455E+02 -.987E+01 0.209E+02 -.523E+02 0.116E+02 -.247E+02 0.676E+01 -.172E+01 0.378E+01 0.443E-03 0.207E-03 0.688E-03 -.455E+02 -.987E+01 -.209E+02 0.523E+02 0.116E+02 0.247E+02 -.676E+01 -.172E+01 -.378E+01 -.443E-03 0.207E-03 -.688E-03 -.455E+02 0.987E+01 -.209E+02 0.523E+02 -.116E+02 0.247E+02 -.676E+01 0.172E+01 -.378E+01 -.443E-03 -.207E-03 -.688E-03 0.455E+02 0.987E+01 0.209E+02 -.523E+02 -.116E+02 -.247E+02 0.676E+01 0.172E+01 0.378E+01 0.443E-03 -.207E-03 0.688E-03 -.589E+02 -.533E-05 0.160E+02 0.659E+02 0.114E-11 -.185E+02 -.702E+01 -.424E-21 0.244E+01 -.212E-03 -.776E-07 -.607E-03 0.589E+02 0.533E-05 -.160E+02 -.659E+02 -.128E-11 0.185E+02 0.702E+01 0.424E-21 -.244E+01 0.212E-03 0.776E-07 0.607E-03 0.129E+02 -.851E-06 -.789E+02 -.133E+02 0.568E-12 0.870E+02 0.364E+00 0.000E+00 -.809E+01 0.317E-03 -.658E-07 0.389E-03 -.129E+02 0.851E-06 0.789E+02 0.133E+02 -.694E-12 -.870E+02 -.364E+00 0.000E+00 0.809E+01 -.317E-03 0.658E-07 -.389E-03 ----------------------------------------------------------------------------------------------- -.204E-10 -.935E-10 -.572E-10 -.226E-12 -.494E-12 -.554E-12 0.716E-14 0.622E-14 0.888E-14 0.507E-14 0.134E-11 0.235E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37659 0.00000 3.89697 0.000113 -0.000000 0.001210 5.49262 0.00000 5.41507 -0.000113 -0.000000 -0.001210 2.96681 0.00000 8.73857 -0.002589 -0.000000 -0.001662 15.90240 0.00000 0.57347 0.002589 -0.000000 0.001662 22.85871 4.95869 7.80584 -0.002168 -0.011754 -0.000216 15.74686 4.95869 1.39176 0.002168 -0.011754 0.000216 5.87868 3.03650 1.44898 0.002168 0.011754 0.000216 12.99053 3.03650 7.86306 -0.002168 0.011754 -0.000216 9.43461 0.00000 4.65602 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.50052 3.99760 4.68463 -0.000000 -0.000000 -0.000000 14.36869 3.99760 4.62741 -0.000000 -0.000000 -0.000000 19.55183 4.00729 2.19920 0.006518 -0.031146 0.031647 19.05373 4.00729 6.99841 -0.006518 -0.031146 -0.031647 9.18556 3.98791 7.05563 -0.006518 0.031146 -0.031647 9.68366 3.98791 2.25641 0.006518 0.031146 0.031647 21.19297 5.27746 4.74615 -0.015860 -0.000368 0.043035 17.41260 5.27746 4.45146 0.015860 -0.000368 -0.043035 7.54442 2.71773 4.50867 0.015860 0.000368 -0.043035 11.32479 2.71773 4.80337 -0.015860 0.000368 0.043035 16.94078 2.72723 9.21407 -0.000141 -0.007672 0.024927 21.66479 2.72723 -0.01646 0.000141 -0.007672 -0.024927 11.79661 5.26796 0.04075 0.000141 0.007672 -0.024927 7.07260 5.26796 9.27129 -0.000141 0.007672 0.024927 3.87377 0.00000 2.52503 0.003246 -0.000000 0.009794 14.99544 0.00000 6.78701 -0.003246 -0.000000 -0.009794 2.23536 0.00000 5.68799 -0.009377 -0.000000 0.011451 16.63385 0.00000 3.62405 0.009377 -0.000000 -0.011451 23.23616 6.21057 1.16292 -0.010257 0.005605 -0.023973 15.36941 6.21057 8.03468 0.010257 0.005605 0.023973 5.50123 1.78463 8.09190 0.010257 -0.005605 0.023973 13.36798 1.78463 1.22014 -0.010257 -0.005605 -0.023973 20.32811 3.85567 8.56102 0.040038 -0.039086 0.041177 18.27746 3.85567 0.63659 -0.040038 -0.039086 -0.041177 8.40928 4.13952 0.69381 -0.040038 0.039086 -0.041177 10.45993 4.13952 8.61823 0.040038 0.039086 0.041177 20.78595 4.14931 3.87704 -0.002685 0.034564 -0.004159 17.81961 4.14931 5.32057 0.002685 0.034564 0.004159 7.95144 3.84589 5.37779 0.002685 -0.034564 0.004159 10.91778 3.84589 3.93425 -0.002685 -0.034564 -0.004159 20.60914 5.11650 6.09152 0.035154 0.003775 -0.035450 17.99642 5.11650 3.10609 -0.035154 0.003775 0.035450 8.12825 2.87870 3.16330 -0.035154 -0.003775 0.035450 10.74097 2.87870 6.14874 0.035154 -0.003775 -0.035450 20.74765 6.57574 4.13292 -0.001690 0.001879 -0.025967 17.85791 6.57574 5.06469 0.001690 0.001879 0.025967 7.98974 1.41945 5.12190 0.001690 -0.001879 0.025967 10.87948 1.41945 4.19014 -0.001690 -0.001879 -0.025967 20.28068 1.43744 8.82160 0.019510 0.058082 0.037597 18.32488 1.43744 0.37601 -0.019510 0.058082 -0.037597 8.45671 6.55775 0.43322 -0.019510 -0.058082 -0.037597 10.41251 6.55775 8.87882 0.019510 -0.058082 0.037597 21.13029 2.91649 1.36586 0.017683 -0.015838 -0.032246 17.47528 2.91649 7.83175 -0.017683 -0.015838 0.032246 7.60710 5.07871 7.88896 -0.017683 0.015838 0.032246 11.26211 5.07871 1.42308 0.017683 0.015838 -0.032246 22.67950 5.35419 4.84996 -0.032313 -0.009506 0.006671 15.92607 5.35419 4.34765 0.032313 -0.009506 -0.006671 6.05789 2.64101 4.40486 0.032313 0.009506 -0.006671 12.81132 2.64101 4.90718 -0.032313 0.009506 0.006671 3.39925 2.67732 0.11391 -0.050290 0.015291 -0.002708 15.46996 2.67732 9.19813 0.050290 0.015291 0.002708 25.33814 5.31787 9.14092 0.050290 -0.015291 0.002708 13.26743 5.31787 0.05669 -0.050290 -0.015291 -0.002708 0.71338 0.00000 1.94975 -0.037778 -0.000000 0.048938 18.15583 0.00000 7.36229 0.037778 -0.000000 -0.048938 9.96803 0.00000 6.61235 0.003382 -0.000000 -0.001839 8.90118 0.00000 2.69969 -0.003382 -0.000000 0.001839 3.59526 2.75222 6.07125 -0.021798 0.034641 -0.028866 15.27395 2.75222 3.24079 0.021798 0.034641 0.028866 25.14213 5.24297 3.18357 0.021798 -0.034641 0.028866 13.46344 5.24297 6.01404 -0.021798 -0.034641 -0.028866 20.25936 5.81558 1.49914 -0.000802 0.002732 0.000612 18.34620 5.81558 7.69847 0.000802 0.002732 -0.000612 8.47803 2.17961 7.75569 0.000802 -0.002732 -0.000612 10.39119 2.17961 1.55635 -0.000802 -0.002732 0.000612 19.73260 2.24388 6.12311 0.009179 0.004893 0.017444 18.87297 2.24388 3.07450 -0.009179 0.004893 -0.017444 9.00479 5.75131 3.13171 -0.009179 -0.004893 -0.017444 9.86442 5.75131 6.18033 0.009179 -0.004893 0.017444 3.59213 2.98253 3.16440 0.010385 -0.008592 0.000029 15.27708 2.98253 6.14764 -0.010385 -0.008592 -0.000029 25.14526 5.01266 6.09042 -0.010385 0.008592 -0.000029 13.46031 5.01266 3.10718 0.010385 0.008592 0.000029 12.22506 0.00000 7.90567 0.051930 -0.000000 -0.010604 6.64415 0.00000 1.40637 -0.051930 -0.000000 0.010604 1.67556 0.00000 2.15080 0.037251 -0.000000 -0.016212 17.19365 0.00000 7.16124 -0.037251 -0.000000 0.016212 0.26032 0.00000 2.80983 -0.008764 -0.000000 -0.012878 18.60889 0.00000 6.50221 0.008764 -0.000000 0.012878 10.88301 0.00000 7.01616 -0.026403 -0.000000 0.012293 7.98620 0.00000 2.29588 0.026403 -0.000000 -0.012293 9.36865 0.00000 7.37746 0.022901 -0.000000 0.001432 9.50056 0.00000 1.93458 -0.022901 -0.000000 -0.001432 4.22798 2.44552 6.79021 0.013571 -0.012095 0.039618 14.64123 2.44552 2.52183 -0.013571 -0.012095 -0.039618 24.50941 5.54967 2.46461 -0.013571 0.012095 -0.039618 14.09616 5.54967 6.73300 0.013571 0.012095 0.039618 3.07244 1.94527 5.82842 -0.001660 -0.021167 -0.009934 15.79677 1.94527 3.48362 0.001660 -0.021167 0.009934 25.66495 6.04992 3.42640 0.001660 0.021167 0.009934 12.94062 6.04992 5.77121 -0.001660 0.021167 -0.009934 21.13422 5.75769 1.04369 -0.004936 0.004417 0.013620 17.47134 5.75769 8.15392 0.004936 0.004417 -0.013620 7.60317 2.23751 8.21114 0.004936 -0.004417 -0.013620 11.26604 2.23751 1.10090 -0.004936 -0.004417 0.013620 20.47739 6.26220 2.35382 0.000171 0.009660 0.003641 18.12817 6.26220 6.84379 -0.000171 0.009660 -0.003641 8.26000 1.73299 6.90100 -0.000171 -0.009660 -0.003641 10.60922 1.73299 2.41104 0.000171 -0.009660 0.003641 20.34283 2.28671 5.36311 -0.006655 0.027080 -0.038207 18.26274 2.28671 3.83449 0.006655 0.027080 0.038207 8.39456 5.70848 3.89171 0.006655 -0.027080 0.038207 10.47465 5.70848 5.42033 -0.006655 -0.027080 -0.038207 20.16943 1.69540 6.81142 -0.002005 -0.013731 0.013561 18.43613 1.69540 2.38618 0.002005 -0.013731 -0.013561 8.56796 6.29980 2.44340 0.002005 0.013731 -0.013561 10.30126 6.29980 6.86864 -0.002005 0.013731 0.013561 3.68071 2.00052 3.08120 0.008091 -0.017053 0.011746 15.18850 2.00052 6.23084 -0.008091 -0.017053 -0.011746 25.05668 5.99467 6.17362 -0.008091 0.017053 -0.011746 13.54889 5.99467 3.02399 0.008091 0.017053 0.011746 22.48490 3.18387 2.57720 -0.024259 0.024689 -0.016047 16.12066 3.18387 6.62041 0.024259 0.024689 0.016047 6.25248 4.81132 6.67763 0.024259 -0.024689 0.016047 12.61673 4.81132 2.63441 -0.024259 -0.024689 -0.016047 13.17316 0.00000 7.60732 -0.018059 -0.000000 -0.017606 5.69605 0.00000 1.70472 0.018059 -0.000000 0.017606 12.20763 0.00000 8.88759 -0.025375 -0.000000 -0.007162 6.66158 0.00000 0.42445 0.025375 -0.000000 0.007162 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2082084406 eV energy without entropy= -689.2082084406 energy(sigma->0) = -689.20820844 d Force = 0.1551482E-03[-0.777E-03, 0.109E-02] d Energy = 0.7095962E-04 0.842E-04 d Force = 0.2397593E+01[ 0.240E+01, 0.239E+01] d Ewald = 0.3004053E+01-0.606E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4898012E-03 (-0.4313212E-01) number of electron 559.9999945 magnetization augmentation part 35.1062874 magnetization free energy = -0.676481309965E+03 energy without entropy= -0.676481309965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.8008901E-03 (-0.9330882E-03) number of electron 559.9999945 magnetization augmentation part 35.1042986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8910 0.8910 free energy = -0.676482110855E+03 energy without entropy= -0.676482110855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5280233E-04 (-0.1649219E-04) number of electron 559.9999945 magnetization augmentation part 35.1039028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5661 1.0057 2.1265 free energy = -0.676482058053E+03 energy without entropy= -0.676482058053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1000728E-04 (-0.1825314E-04) number of electron 559.9999945 magnetization augmentation part 35.1038933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3478 2.2427 0.9313 0.8695 free energy = -0.676482048046E+03 energy without entropy= -0.676482048046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.5742913E-06 (-0.2808613E-05) number of electron 559.9999945 magnetization augmentation part 35.1038933 magnetization free energy = -0.676482047472E+03 energy without entropy= -0.676482047472E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2504 2 -35.2504 3 -34.9003 4 -34.9003 5 -34.8120 6 -34.8120 7 -34.8120 8 -34.8120 9 -38.8965 10 -38.9301 11 -38.8229 12 -38.8229 13 -38.8283 14 -38.8283 15 -38.8283 16 -38.8283 17 -95.0153 18 -95.0153 19 -95.0153 20 -95.0153 21 -94.6952 22 -94.6952 23 -94.6952 24 -94.6952 25 -93.7511 26 -93.7511 27 -93.1970 28 -93.1970 29 -93.0868 30 -93.0868 31 -93.0868 32 -93.0868 33 -74.2778 34 -74.2778 35 -74.2778 36 -74.2778 37 -74.5371 38 -74.5371 39 -74.5371 40 -74.5371 41 -74.4896 42 -74.4896 43 -74.4896 44 -74.4896 45 -74.6924 46 -74.6924 47 -74.6924 48 -74.6924 49 -74.4108 50 -74.4108 51 -74.4108 52 -74.4108 53 -74.3633 54 -74.3633 55 -74.3633 56 -74.3633 57 -74.5986 58 -74.5986 59 -74.5986 60 -74.5986 61 -74.0301 62 -74.0300 63 -74.0301 64 -74.0300 65 -75.0137 66 -75.0137 67 -74.6815 68 -74.6815 69 -74.9193 70 -74.9192 71 -74.9193 72 -74.9192 73 -74.7097 74 -74.7097 75 -74.7097 76 -74.7097 77 -75.2306 78 -75.2306 79 -75.2306 80 -75.2306 81 -74.9332 82 -74.9331 83 -74.9332 84 -74.9331 85 -74.9176 86 -74.9176 87 -38.5147 88 -38.5147 89 -38.9212 90 -38.9212 91 -37.8230 92 -37.8230 93 -38.7604 94 -38.7604 95 -38.0610 96 -38.0611 97 -38.0610 98 -38.0611 99 -38.3976 100 -38.3977 101 -38.3976 102 -38.3977 103 -38.1193 104 -38.1195 105 -38.1193 106 -38.1195 107 -38.3209 108 -38.3210 109 -38.3209 110 -38.3210 111 -38.9236 112 -38.9236 113 -38.9236 114 -38.9236 115 -38.7319 116 -38.7319 117 -38.7319 118 -38.7319 119 -38.4323 120 -38.4322 121 -38.4323 122 -38.4322 123 -38.2392 124 -38.2391 125 -38.2392 126 -38.2391 127 -38.4077 128 -38.4077 129 -38.5480 130 -38.5480 E-fermi : -0.0390 XC(G=0): -8.6726 alpha+bet : -7.9240 Fermi energy: -0.0389871513 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9754 2.00000 2 -27.9753 2.00000 3 -27.6433 2.00000 4 -27.6433 2.00000 5 -27.5496 2.00000 6 -27.5496 2.00000 7 -27.5432 2.00000 8 -27.5431 2.00000 9 -23.4613 2.00000 10 -23.4518 2.00000 11 -23.3931 2.00000 12 -23.3899 2.00000 13 -23.1104 2.00000 14 -23.1048 2.00000 15 -23.0499 2.00000 16 -23.0450 2.00000 17 -19.9914 2.00000 18 -19.9569 2.00000 19 -19.9287 2.00000 20 -19.8889 2.00000 21 -19.7745 2.00000 22 -19.7508 2.00000 23 -19.7298 2.00000 24 -19.7289 2.00000 25 -19.6813 2.00000 26 -19.6549 2.00000 27 -19.6305 2.00000 28 -19.6289 2.00000 29 -19.5532 2.00000 30 -19.5423 2.00000 31 -19.5389 2.00000 32 -19.5368 2.00000 33 -19.5320 2.00000 34 -19.5086 2.00000 35 -19.4890 2.00000 36 -19.4798 2.00000 37 -19.3037 2.00000 38 -19.2698 2.00000 39 -19.2236 2.00000 40 -19.2235 2.00000 41 -19.2123 2.00000 42 -19.2016 2.00000 43 -19.1821 2.00000 44 -19.1791 2.00000 45 -19.1688 2.00000 46 -19.1687 2.00000 47 -19.1144 2.00000 48 -19.1009 2.00000 49 -19.0862 2.00000 50 -19.0481 2.00000 51 -18.9598 2.00000 52 -18.9256 2.00000 53 -18.9213 2.00000 54 -18.9160 2.00000 55 -18.8743 2.00000 56 -18.8600 2.00000 57 -18.8596 2.00000 58 -18.8563 2.00000 59 -18.8177 2.00000 60 -18.7960 2.00000 61 -18.7608 2.00000 62 -18.7352 2.00000 63 -13.4276 2.00000 64 -13.4261 2.00000 65 -12.8687 2.00000 66 -12.8635 2.00000 67 -12.7901 2.00000 68 -12.7874 2.00000 69 -12.7277 2.00000 70 -12.7254 2.00000 71 -11.4883 2.00000 72 -11.4882 2.00000 73 -11.4823 2.00000 74 -11.4799 2.00000 75 -11.4497 2.00000 76 -11.4497 2.00000 77 -11.1817 2.00000 78 -11.1765 2.00000 79 -11.1573 2.00000 80 -11.1518 2.00000 81 -11.1517 2.00000 82 -11.1475 2.00000 83 -11.1282 2.00000 84 -11.1242 2.00000 85 -11.0989 2.00000 86 -11.0955 2.00000 87 -11.0694 2.00000 88 -11.0654 2.00000 89 -11.0465 2.00000 90 -11.0419 2.00000 91 -11.0394 2.00000 92 -11.0393 2.00000 93 -11.0304 2.00000 94 -11.0284 2.00000 95 -9.4829 2.00000 96 -9.3086 2.00000 97 -9.2790 2.00000 98 -9.1039 2.00000 99 -9.0722 2.00000 100 -8.8298 2.00000 101 -8.8238 2.00000 102 -8.6753 2.00000 103 -8.0486 2.00000 104 -7.8872 2.00000 105 -7.8356 2.00000 106 -7.7079 2.00000 107 -7.6774 2.00000 108 -7.6742 2.00000 109 -7.6224 2.00000 110 -7.5858 2.00000 111 -7.5809 2.00000 112 -7.5060 2.00000 113 -7.4737 2.00000 114 -7.4529 2.00000 115 -7.4212 2.00000 116 -7.4094 2.00000 117 -7.3999 2.00000 118 -7.3364 2.00000 119 -7.3244 2.00000 120 -7.2931 2.00000 121 -7.2595 2.00000 122 -7.1809 2.00000 123 -7.1797 2.00000 124 -7.0599 2.00000 125 -7.0232 2.00000 126 -6.9704 2.00000 127 -6.9701 2.00000 128 -6.8540 2.00000 129 -6.7866 2.00000 130 -6.7443 2.00000 131 -6.6479 2.00000 132 -6.6447 2.00000 133 -6.6373 2.00000 134 -6.5931 2.00000 135 -6.5670 2.00000 136 -6.5208 2.00000 137 -6.3765 2.00000 138 -6.3696 2.00000 139 -6.3409 2.00000 140 -6.2393 2.00000 141 -6.2160 2.00000 142 -6.2008 2.00000 143 -6.0924 2.00000 144 -6.0819 2.00000 145 -5.9413 2.00000 146 -5.9408 2.00000 147 -5.7506 2.00000 148 -5.7080 2.00000 149 -5.3463 2.00000 150 -5.3078 2.00000 151 -5.1732 2.00000 152 -5.1500 2.00000 153 -4.9411 2.00000 154 -4.8633 2.00000 155 -4.8598 2.00000 156 -4.8413 2.00000 157 -4.7795 2.00000 158 -4.6730 2.00000 159 -4.6032 2.00000 160 -4.5789 2.00000 161 -4.5672 2.00000 162 -4.5028 2.00000 163 -4.4459 2.00000 164 -4.4134 2.00000 165 -4.3375 2.00000 166 -4.2977 2.00000 167 -4.1426 2.00000 168 -4.1299 2.00000 169 -3.8257 2.00000 170 -3.7536 2.00000 171 -3.7365 2.00000 172 -3.6987 2.00000 173 -3.6466 2.00000 174 -3.6038 2.00000 175 -3.5376 2.00000 176 -3.5008 2.00000 177 -3.4817 2.00000 178 -3.4519 2.00000 179 -3.4199 2.00000 180 -3.3576 2.00000 181 -3.2751 2.00000 182 -3.2618 2.00000 183 -3.2480 2.00000 184 -3.2346 2.00000 185 -3.2079 2.00000 186 -3.1854 2.00000 187 -3.1805 2.00000 188 -3.1378 2.00000 189 -3.1305 2.00000 190 -3.0983 2.00000 191 -3.0641 2.00000 192 -2.9925 2.00000 193 -2.9789 2.00000 194 -2.9685 2.00000 195 -2.9095 2.00000 196 -2.8614 2.00000 197 -2.8316 2.00000 198 -2.8304 2.00000 199 -2.8215 2.00000 200 -2.7553 2.00000 201 -2.7455 2.00000 202 -2.6862 2.00000 203 -2.5814 2.00000 204 -2.5732 2.00000 205 -2.5577 2.00000 206 -2.5287 2.00000 207 -2.5228 2.00000 208 -2.5003 2.00000 209 -2.4043 2.00000 210 -2.3830 2.00000 211 -2.3208 2.00000 212 -2.2779 2.00000 213 -2.2674 2.00000 214 -2.2383 2.00000 215 -2.2213 2.00000 216 -2.2099 2.00000 217 -2.1499 2.00000 218 -2.1303 2.00000 219 -2.0714 2.00000 220 -2.0086 2.00000 221 -1.9728 2.00000 222 -1.9555 2.00000 223 -1.9111 2.00000 224 -1.7634 2.00000 225 -1.7633 2.00000 226 -1.7589 2.00000 227 -1.7334 2.00000 228 -1.6919 2.00000 229 -1.5835 2.00000 230 -1.5728 2.00000 231 -1.5448 2.00000 232 -1.5351 2.00000 233 -1.5005 2.00000 234 -1.4895 2.00000 235 -1.4031 2.00000 236 -1.3807 2.00000 237 -1.3289 2.00000 238 -1.2788 2.00000 239 -1.2610 2.00000 240 -1.2292 2.00000 241 -1.2110 2.00000 242 -1.1921 2.00000 243 -1.1906 2.00000 244 -1.1836 2.00000 245 -1.1410 2.00000 246 -1.0947 2.00000 247 -1.0811 2.00000 248 -1.0581 2.00000 249 -1.0542 2.00000 250 -1.0430 2.00000 251 -1.0382 2.00000 252 -0.9687 2.00000 253 -0.9674 2.00000 254 -0.9599 2.00000 255 -0.9480 2.00000 256 -0.9178 2.00000 257 -0.9072 2.00000 258 -0.8835 2.00000 259 -0.8730 2.00000 260 -0.8658 2.00000 261 -0.8504 2.00000 262 -0.8501 2.00000 263 -0.8361 2.00000 264 -0.8272 2.00000 265 -0.8100 2.00000 266 -0.8035 2.00000 267 -0.7450 2.00000 268 -0.7363 2.00000 269 -0.7128 2.00000 270 -0.7062 2.00000 271 -0.6609 2.00000 272 -0.6497 2.00000 273 -0.6477 2.00000 274 -0.6321 2.00000 275 -0.5697 2.00000 276 -0.5548 2.00000 277 -0.5453 2.00000 278 -0.5408 2.00000 279 -0.3637 2.00000 280 -0.3498 2.00000 281 4.6640 0.00000 282 5.7951 0.00000 283 6.0164 0.00000 284 6.2998 0.00000 285 6.4142 0.00000 286 6.6064 0.00000 287 6.6460 0.00000 288 6.7261 0.00000 289 6.8742 0.00000 290 6.9355 0.00000 291 7.0751 0.00000 292 7.1435 0.00000 293 7.1447 0.00000 294 7.2192 0.00000 295 7.3182 0.00000 296 7.3254 0.00000 297 7.3812 0.00000 298 7.4368 0.00000 299 7.5977 0.00000 300 7.6679 0.00000 301 7.6800 0.00000 302 7.6976 0.00000 303 7.7720 0.00000 304 7.7730 0.00000 305 7.7814 0.00000 306 7.8121 0.00000 307 7.8355 0.00000 308 7.9123 0.00000 309 7.9397 0.00000 310 8.0035 0.00000 311 8.0108 0.00000 312 8.0346 0.00000 313 8.0574 0.00000 314 8.0996 0.00000 315 8.1472 0.00000 316 8.1556 0.00000 317 8.1572 0.00000 318 8.1756 0.00000 319 8.2077 0.00000 320 8.2712 0.00000 321 8.2740 0.00000 322 8.2791 0.00000 323 8.3268 0.00000 324 8.4266 0.00000 325 8.4267 0.00000 326 8.4346 0.00000 327 8.4789 0.00000 328 8.4969 0.00000 329 8.5279 0.00000 330 8.6161 0.00000 331 8.6663 0.00000 332 8.6667 0.00000 333 8.6908 0.00000 334 8.6939 0.00000 335 8.7306 0.00000 336 8.7682 0.00000 337 8.7943 0.00000 338 8.7999 0.00000 339 8.9231 0.00000 340 8.9260 0.00000 341 8.9351 0.00000 342 8.9616 0.00000 343 8.9996 0.00000 344 9.0061 0.00000 345 9.0253 0.00000 346 9.0445 0.00000 347 9.1225 0.00000 348 9.1573 0.00000 349 9.1827 0.00000 350 9.2088 0.00000 351 9.2356 0.00000 352 9.2576 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9754 2.00000 2 -27.9754 2.00000 3 -27.6433 2.00000 4 -27.6433 2.00000 5 -27.5496 2.00000 6 -27.5496 2.00000 7 -27.5432 2.00000 8 -27.5432 2.00000 9 -23.4605 2.00000 10 -23.4527 2.00000 11 -23.3939 2.00000 12 -23.3891 2.00000 13 -23.1109 2.00000 14 -23.1042 2.00000 15 -23.0493 2.00000 16 -23.0456 2.00000 17 -19.9912 2.00000 18 -19.9572 2.00000 19 -19.9282 2.00000 20 -19.8899 2.00000 21 -19.7717 2.00000 22 -19.7499 2.00000 23 -19.7324 2.00000 24 -19.7295 2.00000 25 -19.6815 2.00000 26 -19.6535 2.00000 27 -19.6315 2.00000 28 -19.6308 2.00000 29 -19.5528 2.00000 30 -19.5448 2.00000 31 -19.5402 2.00000 32 -19.5354 2.00000 33 -19.5285 2.00000 34 -19.5100 2.00000 35 -19.4840 2.00000 36 -19.4836 2.00000 37 -19.3008 2.00000 38 -19.2726 2.00000 39 -19.2281 2.00000 40 -19.2187 2.00000 41 -19.2152 2.00000 42 -19.2034 2.00000 43 -19.1830 2.00000 44 -19.1783 2.00000 45 -19.1682 2.00000 46 -19.1666 2.00000 47 -19.1089 2.00000 48 -19.1070 2.00000 49 -19.0786 2.00000 50 -19.0538 2.00000 51 -18.9593 2.00000 52 -18.9256 2.00000 53 -18.9221 2.00000 54 -18.9163 2.00000 55 -18.8750 2.00000 56 -18.8592 2.00000 57 -18.8588 2.00000 58 -18.8565 2.00000 59 -18.8178 2.00000 60 -18.7959 2.00000 61 -18.7609 2.00000 62 -18.7354 2.00000 63 -13.4269 2.00000 64 -13.4268 2.00000 65 -12.8665 2.00000 66 -12.8658 2.00000 67 -12.7891 2.00000 68 -12.7886 2.00000 69 -12.7266 2.00000 70 -12.7261 2.00000 71 -11.4885 2.00000 72 -11.4881 2.00000 73 -11.4815 2.00000 74 -11.4806 2.00000 75 -11.4498 2.00000 76 -11.4496 2.00000 77 -11.1795 2.00000 78 -11.1793 2.00000 79 -11.1574 2.00000 80 -11.1573 2.00000 81 -11.1459 2.00000 82 -11.1458 2.00000 83 -11.1276 2.00000 84 -11.1273 2.00000 85 -11.0968 2.00000 86 -11.0967 2.00000 87 -11.0674 2.00000 88 -11.0673 2.00000 89 -11.0447 2.00000 90 -11.0442 2.00000 91 -11.0396 2.00000 92 -11.0394 2.00000 93 -11.0293 2.00000 94 -11.0293 2.00000 95 -9.4734 2.00000 96 -9.3323 2.00000 97 -9.2645 2.00000 98 -9.1364 2.00000 99 -9.0141 2.00000 100 -8.8833 2.00000 101 -8.7941 2.00000 102 -8.6794 2.00000 103 -8.0356 2.00000 104 -7.9145 2.00000 105 -7.8373 2.00000 106 -7.6898 2.00000 107 -7.6806 2.00000 108 -7.6661 2.00000 109 -7.6165 2.00000 110 -7.6130 2.00000 111 -7.5483 2.00000 112 -7.5363 2.00000 113 -7.4568 2.00000 114 -7.4346 2.00000 115 -7.4218 2.00000 116 -7.4066 2.00000 117 -7.3749 2.00000 118 -7.3678 2.00000 119 -7.3142 2.00000 120 -7.3057 2.00000 121 -7.2453 2.00000 122 -7.1964 2.00000 123 -7.1539 2.00000 124 -7.0811 2.00000 125 -7.0129 2.00000 126 -6.9954 2.00000 127 -6.9728 2.00000 128 -6.9324 2.00000 129 -6.7352 2.00000 130 -6.7163 2.00000 131 -6.6821 2.00000 132 -6.6432 2.00000 133 -6.6099 2.00000 134 -6.5762 2.00000 135 -6.5535 2.00000 136 -6.5196 2.00000 137 -6.4209 2.00000 138 -6.3512 2.00000 139 -6.3428 2.00000 140 -6.2356 2.00000 141 -6.2256 2.00000 142 -6.2007 2.00000 143 -6.0867 2.00000 144 -6.0846 2.00000 145 -5.9487 2.00000 146 -5.9314 2.00000 147 -5.7411 2.00000 148 -5.7176 2.00000 149 -5.3348 2.00000 150 -5.3152 2.00000 151 -5.1953 2.00000 152 -5.1457 2.00000 153 -4.9100 2.00000 154 -4.8951 2.00000 155 -4.8539 2.00000 156 -4.7948 2.00000 157 -4.7641 2.00000 158 -4.7236 2.00000 159 -4.5921 2.00000 160 -4.5764 2.00000 161 -4.5432 2.00000 162 -4.5259 2.00000 163 -4.4347 2.00000 164 -4.4249 2.00000 165 -4.3265 2.00000 166 -4.3259 2.00000 167 -4.1516 2.00000 168 -4.1249 2.00000 169 -3.8359 2.00000 170 -3.7683 2.00000 171 -3.7153 2.00000 172 -3.6953 2.00000 173 -3.6372 2.00000 174 -3.6082 2.00000 175 -3.5602 2.00000 176 -3.5240 2.00000 177 -3.4669 2.00000 178 -3.4550 2.00000 179 -3.4085 2.00000 180 -3.3819 2.00000 181 -3.2676 2.00000 182 -3.2538 2.00000 183 -3.2307 2.00000 184 -3.2272 2.00000 185 -3.1874 2.00000 186 -3.1747 2.00000 187 -3.1690 2.00000 188 -3.1677 2.00000 189 -3.1303 2.00000 190 -3.0982 2.00000 191 -3.0672 2.00000 192 -2.9865 2.00000 193 -2.9793 2.00000 194 -2.9495 2.00000 195 -2.9228 2.00000 196 -2.8917 2.00000 197 -2.8718 2.00000 198 -2.8259 2.00000 199 -2.7981 2.00000 200 -2.7379 2.00000 201 -2.7111 2.00000 202 -2.7007 2.00000 203 -2.5761 2.00000 204 -2.5636 2.00000 205 -2.5502 2.00000 206 -2.5362 2.00000 207 -2.5210 2.00000 208 -2.5053 2.00000 209 -2.4154 2.00000 210 -2.3791 2.00000 211 -2.3043 2.00000 212 -2.3026 2.00000 213 -2.2472 2.00000 214 -2.2413 2.00000 215 -2.2100 2.00000 216 -2.2012 2.00000 217 -2.1572 2.00000 218 -2.1257 2.00000 219 -2.1206 2.00000 220 -1.9940 2.00000 221 -1.9840 2.00000 222 -1.9486 2.00000 223 -1.8968 2.00000 224 -1.7734 2.00000 225 -1.7709 2.00000 226 -1.7581 2.00000 227 -1.7197 2.00000 228 -1.7109 2.00000 229 -1.5777 2.00000 230 -1.5760 2.00000 231 -1.5330 2.00000 232 -1.5290 2.00000 233 -1.5104 2.00000 234 -1.4576 2.00000 235 -1.4030 2.00000 236 -1.3953 2.00000 237 -1.3307 2.00000 238 -1.2782 2.00000 239 -1.2741 2.00000 240 -1.2210 2.00000 241 -1.2178 2.00000 242 -1.1929 2.00000 243 -1.1842 2.00000 244 -1.1669 2.00000 245 -1.1307 2.00000 246 -1.1126 2.00000 247 -1.1020 2.00000 248 -1.0786 2.00000 249 -1.0453 2.00000 250 -1.0169 2.00000 251 -1.0161 2.00000 252 -1.0065 2.00000 253 -0.9834 2.00000 254 -0.9611 2.00000 255 -0.9323 2.00000 256 -0.9280 2.00000 257 -0.9188 2.00000 258 -0.8970 2.00000 259 -0.8831 2.00000 260 -0.8563 2.00000 261 -0.8540 2.00000 262 -0.8261 2.00000 263 -0.8175 2.00000 264 -0.7992 2.00000 265 -0.7909 2.00000 266 -0.7786 2.00000 267 -0.7722 2.00000 268 -0.7479 2.00000 269 -0.7213 2.00000 270 -0.7186 2.00000 271 -0.6850 2.00000 272 -0.6537 2.00000 273 -0.6535 2.00000 274 -0.6233 2.00000 275 -0.5767 2.00000 276 -0.5632 2.00000 277 -0.5565 2.00000 278 -0.4912 2.00000 279 -0.3721 2.00000 280 -0.3613 2.00000 281 5.0186 0.00000 282 5.1844 0.00000 283 6.1136 0.00000 284 6.2014 0.00000 285 6.4356 0.00000 286 6.6228 0.00000 287 6.6512 0.00000 288 6.7801 0.00000 289 6.9261 0.00000 290 7.0305 0.00000 291 7.1218 0.00000 292 7.2145 0.00000 293 7.2833 0.00000 294 7.3017 0.00000 295 7.3168 0.00000 296 7.3721 0.00000 297 7.3947 0.00000 298 7.5077 0.00000 299 7.5645 0.00000 300 7.5667 0.00000 301 7.6357 0.00000 302 7.6454 0.00000 303 7.7195 0.00000 304 7.7666 0.00000 305 7.7910 0.00000 306 7.7927 0.00000 307 7.8833 0.00000 308 7.9141 0.00000 309 7.9174 0.00000 310 7.9547 0.00000 311 7.9585 0.00000 312 8.0017 0.00000 313 8.0491 0.00000 314 8.0548 0.00000 315 8.0811 0.00000 316 8.1035 0.00000 317 8.1463 0.00000 318 8.1996 0.00000 319 8.2196 0.00000 320 8.2488 0.00000 321 8.3122 0.00000 322 8.3311 0.00000 323 8.3602 0.00000 324 8.4016 0.00000 325 8.4383 0.00000 326 8.4581 0.00000 327 8.4902 0.00000 328 8.4923 0.00000 329 8.5341 0.00000 330 8.5409 0.00000 331 8.5716 0.00000 332 8.6489 0.00000 333 8.6493 0.00000 334 8.7066 0.00000 335 8.7248 0.00000 336 8.7940 0.00000 337 8.8000 0.00000 338 8.8488 0.00000 339 8.8657 0.00000 340 8.9373 0.00000 341 8.9485 0.00000 342 8.9799 0.00000 343 8.9911 0.00000 344 9.0230 0.00000 345 9.0231 0.00000 346 9.0380 0.00000 347 9.1410 0.00000 348 9.1777 0.00000 349 9.1964 0.00000 350 9.2109 0.00000 351 9.2250 0.00000 352 9.2480 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9754 2.00000 2 -27.9754 2.00000 3 -27.6433 2.00000 4 -27.6433 2.00000 5 -27.5496 2.00000 6 -27.5496 2.00000 7 -27.5432 2.00000 8 -27.5431 2.00000 9 -23.4597 2.00000 10 -23.4535 2.00000 11 -23.3948 2.00000 12 -23.3882 2.00000 13 -23.1114 2.00000 14 -23.1037 2.00000 15 -23.0488 2.00000 16 -23.0462 2.00000 17 -19.9918 2.00000 18 -19.9566 2.00000 19 -19.9284 2.00000 20 -19.8895 2.00000 21 -19.7689 2.00000 22 -19.7502 2.00000 23 -19.7336 2.00000 24 -19.7313 2.00000 25 -19.6820 2.00000 26 -19.6520 2.00000 27 -19.6336 2.00000 28 -19.6313 2.00000 29 -19.5518 2.00000 30 -19.5455 2.00000 31 -19.5446 2.00000 32 -19.5310 2.00000 33 -19.5263 2.00000 34 -19.5121 2.00000 35 -19.4839 2.00000 36 -19.4833 2.00000 37 -19.2968 2.00000 38 -19.2751 2.00000 39 -19.2340 2.00000 40 -19.2190 2.00000 41 -19.2129 2.00000 42 -19.2046 2.00000 43 -19.1856 2.00000 44 -19.1733 2.00000 45 -19.1692 2.00000 46 -19.1664 2.00000 47 -19.1117 2.00000 48 -19.1000 2.00000 49 -19.0741 2.00000 50 -19.0608 2.00000 51 -18.9598 2.00000 52 -18.9248 2.00000 53 -18.9223 2.00000 54 -18.9171 2.00000 55 -18.8756 2.00000 56 -18.8582 2.00000 57 -18.8581 2.00000 58 -18.8571 2.00000 59 -18.8179 2.00000 60 -18.7958 2.00000 61 -18.7610 2.00000 62 -18.7355 2.00000 63 -13.4276 2.00000 64 -13.4261 2.00000 65 -12.8683 2.00000 66 -12.8640 2.00000 67 -12.7895 2.00000 68 -12.7878 2.00000 69 -12.7280 2.00000 70 -12.7248 2.00000 71 -11.4889 2.00000 72 -11.4879 2.00000 73 -11.4814 2.00000 74 -11.4808 2.00000 75 -11.4498 2.00000 76 -11.4496 2.00000 77 -11.1814 2.00000 78 -11.1768 2.00000 79 -11.1569 2.00000 80 -11.1526 2.00000 81 -11.1524 2.00000 82 -11.1469 2.00000 83 -11.1291 2.00000 84 -11.1236 2.00000 85 -11.0985 2.00000 86 -11.0965 2.00000 87 -11.0696 2.00000 88 -11.0651 2.00000 89 -11.0469 2.00000 90 -11.0413 2.00000 91 -11.0402 2.00000 92 -11.0389 2.00000 93 -11.0304 2.00000 94 -11.0285 2.00000 95 -9.4832 2.00000 96 -9.3019 2.00000 97 -9.2690 2.00000 98 -9.1207 2.00000 99 -9.0443 2.00000 100 -8.8684 2.00000 101 -8.8593 2.00000 102 -8.6241 2.00000 103 -8.0403 2.00000 104 -7.9018 2.00000 105 -7.8431 2.00000 106 -7.7207 2.00000 107 -7.6708 2.00000 108 -7.6677 2.00000 109 -7.6186 2.00000 110 -7.6038 2.00000 111 -7.5913 2.00000 112 -7.4665 2.00000 113 -7.4510 2.00000 114 -7.4470 2.00000 115 -7.4250 2.00000 116 -7.4006 2.00000 117 -7.3899 2.00000 118 -7.3457 2.00000 119 -7.3023 2.00000 120 -7.2945 2.00000 121 -7.2436 2.00000 122 -7.2306 2.00000 123 -7.1931 2.00000 124 -7.0842 2.00000 125 -7.0149 2.00000 126 -6.9739 2.00000 127 -6.9625 2.00000 128 -6.8880 2.00000 129 -6.8123 2.00000 130 -6.7522 2.00000 131 -6.6382 2.00000 132 -6.6309 2.00000 133 -6.6036 2.00000 134 -6.5658 2.00000 135 -6.5391 2.00000 136 -6.5323 2.00000 137 -6.4213 2.00000 138 -6.3633 2.00000 139 -6.3489 2.00000 140 -6.2320 2.00000 141 -6.2230 2.00000 142 -6.1936 2.00000 143 -6.0965 2.00000 144 -6.0783 2.00000 145 -5.9587 2.00000 146 -5.9189 2.00000 147 -5.7320 2.00000 148 -5.7275 2.00000 149 -5.3629 2.00000 150 -5.2671 2.00000 151 -5.2180 2.00000 152 -5.1418 2.00000 153 -4.9357 2.00000 154 -4.8991 2.00000 155 -4.8104 2.00000 156 -4.7972 2.00000 157 -4.7776 2.00000 158 -4.6805 2.00000 159 -4.6448 2.00000 160 -4.5653 2.00000 161 -4.5260 2.00000 162 -4.5155 2.00000 163 -4.5039 2.00000 164 -4.3669 2.00000 165 -4.3432 2.00000 166 -4.3326 2.00000 167 -4.1569 2.00000 168 -4.1198 2.00000 169 -3.8510 2.00000 170 -3.7438 2.00000 171 -3.7370 2.00000 172 -3.6888 2.00000 173 -3.6369 2.00000 174 -3.6308 2.00000 175 -3.5245 2.00000 176 -3.5067 2.00000 177 -3.4992 2.00000 178 -3.4221 2.00000 179 -3.4087 2.00000 180 -3.4058 2.00000 181 -3.2922 2.00000 182 -3.2682 2.00000 183 -3.2321 2.00000 184 -3.2204 2.00000 185 -3.1955 2.00000 186 -3.1713 2.00000 187 -3.1635 2.00000 188 -3.1544 2.00000 189 -3.1034 2.00000 190 -3.0957 2.00000 191 -3.0750 2.00000 192 -3.0101 2.00000 193 -2.9945 2.00000 194 -2.9367 2.00000 195 -2.9108 2.00000 196 -2.8828 2.00000 197 -2.8596 2.00000 198 -2.8148 2.00000 199 -2.7870 2.00000 200 -2.7332 2.00000 201 -2.7304 2.00000 202 -2.6800 2.00000 203 -2.5803 2.00000 204 -2.5726 2.00000 205 -2.5574 2.00000 206 -2.5429 2.00000 207 -2.5265 2.00000 208 -2.4882 2.00000 209 -2.4267 2.00000 210 -2.3779 2.00000 211 -2.3258 2.00000 212 -2.2688 2.00000 213 -2.2552 2.00000 214 -2.2458 2.00000 215 -2.2007 2.00000 216 -2.1978 2.00000 217 -2.1921 2.00000 218 -2.1141 2.00000 219 -2.0615 2.00000 220 -2.0219 2.00000 221 -1.9686 2.00000 222 -1.9587 2.00000 223 -1.9137 2.00000 224 -1.7859 2.00000 225 -1.7621 2.00000 226 -1.7574 2.00000 227 -1.7573 2.00000 228 -1.6952 2.00000 229 -1.5841 2.00000 230 -1.5610 2.00000 231 -1.5365 2.00000 232 -1.5167 2.00000 233 -1.5158 2.00000 234 -1.4519 2.00000 235 -1.4023 2.00000 236 -1.3900 2.00000 237 -1.3421 2.00000 238 -1.2735 2.00000 239 -1.2669 2.00000 240 -1.2540 2.00000 241 -1.2298 2.00000 242 -1.1966 2.00000 243 -1.1757 2.00000 244 -1.1705 2.00000 245 -1.1310 2.00000 246 -1.1096 2.00000 247 -1.0722 2.00000 248 -1.0643 2.00000 249 -1.0599 2.00000 250 -1.0393 2.00000 251 -1.0099 2.00000 252 -1.0012 2.00000 253 -0.9639 2.00000 254 -0.9584 2.00000 255 -0.9522 2.00000 256 -0.9132 2.00000 257 -0.9076 2.00000 258 -0.8883 2.00000 259 -0.8810 2.00000 260 -0.8770 2.00000 261 -0.8729 2.00000 262 -0.8439 2.00000 263 -0.8341 2.00000 264 -0.8021 2.00000 265 -0.7832 2.00000 266 -0.7757 2.00000 267 -0.7699 2.00000 268 -0.7209 2.00000 269 -0.7117 2.00000 270 -0.7013 2.00000 271 -0.6819 2.00000 272 -0.6811 2.00000 273 -0.6559 2.00000 274 -0.6222 2.00000 275 -0.5879 2.00000 276 -0.5632 2.00000 277 -0.5562 2.00000 278 -0.4960 2.00000 279 -0.3686 2.00000 280 -0.3538 2.00000 281 5.2026 0.00000 282 5.4094 0.00000 283 5.4494 0.00000 284 5.9897 0.00000 285 6.5614 0.00000 286 6.6605 0.00000 287 6.8754 0.00000 288 6.9418 0.00000 289 6.9735 0.00000 290 7.0984 0.00000 291 7.1363 0.00000 292 7.1555 0.00000 293 7.2825 0.00000 294 7.3620 0.00000 295 7.3797 0.00000 296 7.3830 0.00000 297 7.4006 0.00000 298 7.4473 0.00000 299 7.4557 0.00000 300 7.5481 0.00000 301 7.5898 0.00000 302 7.7416 0.00000 303 7.7449 0.00000 304 7.7670 0.00000 305 7.8052 0.00000 306 7.8355 0.00000 307 7.8618 0.00000 308 7.9048 0.00000 309 7.9084 0.00000 310 7.9418 0.00000 311 7.9831 0.00000 312 7.9976 0.00000 313 8.0326 0.00000 314 8.0531 0.00000 315 8.0794 0.00000 316 8.0829 0.00000 317 8.1351 0.00000 318 8.1411 0.00000 319 8.1786 0.00000 320 8.2410 0.00000 321 8.2517 0.00000 322 8.2621 0.00000 323 8.3992 0.00000 324 8.4049 0.00000 325 8.4303 0.00000 326 8.4663 0.00000 327 8.4931 0.00000 328 8.5084 0.00000 329 8.5696 0.00000 330 8.5853 0.00000 331 8.6361 0.00000 332 8.6952 0.00000 333 8.6989 0.00000 334 8.7350 0.00000 335 8.7438 0.00000 336 8.7761 0.00000 337 8.7935 0.00000 338 8.7986 0.00000 339 8.8263 0.00000 340 8.8385 0.00000 341 8.9044 0.00000 342 8.9100 0.00000 343 8.9337 0.00000 344 9.0239 0.00000 345 9.0562 0.00000 346 9.0639 0.00000 347 9.0678 0.00000 348 9.1030 0.00000 349 9.1435 0.00000 350 9.1915 0.00000 351 9.2421 0.00000 352 9.2426 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9754 2.00000 2 -27.9753 2.00000 3 -27.6433 2.00000 4 -27.6433 2.00000 5 -27.5496 2.00000 6 -27.5495 2.00000 7 -27.5433 2.00000 8 -27.5431 2.00000 9 -23.4610 2.00000 10 -23.4515 2.00000 11 -23.3929 2.00000 12 -23.3898 2.00000 13 -23.1106 2.00000 14 -23.1051 2.00000 15 -23.0500 2.00000 16 -23.0452 2.00000 17 -19.9996 2.00000 18 -19.9674 2.00000 19 -19.9214 2.00000 20 -19.8784 2.00000 21 -19.7677 2.00000 22 -19.7595 2.00000 23 -19.7266 2.00000 24 -19.7265 2.00000 25 -19.6747 2.00000 26 -19.6603 2.00000 27 -19.6305 2.00000 28 -19.6277 2.00000 29 -19.5573 2.00000 30 -19.5568 2.00000 31 -19.5412 2.00000 32 -19.5410 2.00000 33 -19.5267 2.00000 34 -19.4884 2.00000 35 -19.4879 2.00000 36 -19.4815 2.00000 37 -19.2993 2.00000 38 -19.2687 2.00000 39 -19.2235 2.00000 40 -19.2234 2.00000 41 -19.2111 2.00000 42 -19.2021 2.00000 43 -19.1844 2.00000 44 -19.1811 2.00000 45 -19.1679 2.00000 46 -19.1579 2.00000 47 -19.1097 2.00000 48 -19.1022 2.00000 49 -19.0935 2.00000 50 -19.0528 2.00000 51 -18.9586 2.00000 52 -18.9282 2.00000 53 -18.9225 2.00000 54 -18.9188 2.00000 55 -18.8745 2.00000 56 -18.8604 2.00000 57 -18.8600 2.00000 58 -18.8598 2.00000 59 -18.8170 2.00000 60 -18.7950 2.00000 61 -18.7608 2.00000 62 -18.7353 2.00000 63 -13.4299 2.00000 64 -13.4294 2.00000 65 -12.8707 2.00000 66 -12.8658 2.00000 67 -12.7803 2.00000 68 -12.7795 2.00000 69 -12.7283 2.00000 70 -12.7240 2.00000 71 -11.4894 2.00000 72 -11.4887 2.00000 73 -11.4823 2.00000 74 -11.4804 2.00000 75 -11.4534 2.00000 76 -11.4528 2.00000 77 -11.1817 2.00000 78 -11.1767 2.00000 79 -11.1577 2.00000 80 -11.1520 2.00000 81 -11.1515 2.00000 82 -11.1474 2.00000 83 -11.1298 2.00000 84 -11.1250 2.00000 85 -11.0988 2.00000 86 -11.0953 2.00000 87 -11.0695 2.00000 88 -11.0651 2.00000 89 -11.0455 2.00000 90 -11.0421 2.00000 91 -11.0410 2.00000 92 -11.0395 2.00000 93 -11.0307 2.00000 94 -11.0279 2.00000 95 -9.4419 2.00000 96 -9.2522 2.00000 97 -9.2350 2.00000 98 -9.1046 2.00000 99 -9.0518 2.00000 100 -8.9017 2.00000 101 -8.8957 2.00000 102 -8.7371 2.00000 103 -8.0111 2.00000 104 -7.9377 2.00000 105 -7.8942 2.00000 106 -7.7046 2.00000 107 -7.6995 2.00000 108 -7.6608 2.00000 109 -7.6192 2.00000 110 -7.5817 2.00000 111 -7.5760 2.00000 112 -7.4950 2.00000 113 -7.4750 2.00000 114 -7.4467 2.00000 115 -7.4334 2.00000 116 -7.4185 2.00000 117 -7.3765 2.00000 118 -7.3299 2.00000 119 -7.3054 2.00000 120 -7.2950 2.00000 121 -7.2700 2.00000 122 -7.1837 2.00000 123 -7.1511 2.00000 124 -7.0819 2.00000 125 -7.0438 2.00000 126 -6.9399 2.00000 127 -6.9097 2.00000 128 -6.8919 2.00000 129 -6.7496 2.00000 130 -6.7168 2.00000 131 -6.6868 2.00000 132 -6.6479 2.00000 133 -6.5874 2.00000 134 -6.5805 2.00000 135 -6.5530 2.00000 136 -6.5117 2.00000 137 -6.3973 2.00000 138 -6.3420 2.00000 139 -6.2852 2.00000 140 -6.2770 2.00000 141 -6.2679 2.00000 142 -6.1599 2.00000 143 -6.1328 2.00000 144 -6.1299 2.00000 145 -5.9491 2.00000 146 -5.9297 2.00000 147 -5.7459 2.00000 148 -5.7044 2.00000 149 -5.3534 2.00000 150 -5.2788 2.00000 151 -5.1524 2.00000 152 -5.1290 2.00000 153 -4.9755 2.00000 154 -4.8811 2.00000 155 -4.8223 2.00000 156 -4.8188 2.00000 157 -4.8021 2.00000 158 -4.6619 2.00000 159 -4.6286 2.00000 160 -4.5907 2.00000 161 -4.5632 2.00000 162 -4.5395 2.00000 163 -4.4606 2.00000 164 -4.3624 2.00000 165 -4.3144 2.00000 166 -4.2789 2.00000 167 -4.2328 2.00000 168 -4.2059 2.00000 169 -3.8157 2.00000 170 -3.8072 2.00000 171 -3.7689 2.00000 172 -3.6537 2.00000 173 -3.6036 2.00000 174 -3.5687 2.00000 175 -3.4996 2.00000 176 -3.4656 2.00000 177 -3.4051 2.00000 178 -3.3589 2.00000 179 -3.3530 2.00000 180 -3.3117 2.00000 181 -3.3036 2.00000 182 -3.2622 2.00000 183 -3.2094 2.00000 184 -3.2052 2.00000 185 -3.1883 2.00000 186 -3.1858 2.00000 187 -3.1488 2.00000 188 -3.1439 2.00000 189 -3.1237 2.00000 190 -3.1091 2.00000 191 -3.0738 2.00000 192 -3.0526 2.00000 193 -3.0369 2.00000 194 -2.9707 2.00000 195 -2.9426 2.00000 196 -2.9156 2.00000 197 -2.8925 2.00000 198 -2.8672 2.00000 199 -2.8070 2.00000 200 -2.7737 2.00000 201 -2.7411 2.00000 202 -2.6643 2.00000 203 -2.6312 2.00000 204 -2.6123 2.00000 205 -2.6105 2.00000 206 -2.6015 2.00000 207 -2.5325 2.00000 208 -2.5207 2.00000 209 -2.3988 2.00000 210 -2.3861 2.00000 211 -2.3181 2.00000 212 -2.2946 2.00000 213 -2.2394 2.00000 214 -2.2327 2.00000 215 -2.1979 2.00000 216 -2.1888 2.00000 217 -2.1441 2.00000 218 -2.0280 2.00000 219 -2.0039 2.00000 220 -2.0017 2.00000 221 -1.9621 2.00000 222 -1.9481 2.00000 223 -1.8751 2.00000 224 -1.7872 2.00000 225 -1.7514 2.00000 226 -1.7471 2.00000 227 -1.7383 2.00000 228 -1.7314 2.00000 229 -1.5580 2.00000 230 -1.5523 2.00000 231 -1.5340 2.00000 232 -1.5285 2.00000 233 -1.5121 2.00000 234 -1.4761 2.00000 235 -1.4273 2.00000 236 -1.4025 2.00000 237 -1.3304 2.00000 238 -1.3040 2.00000 239 -1.2709 2.00000 240 -1.2304 2.00000 241 -1.2020 2.00000 242 -1.1891 2.00000 243 -1.1762 2.00000 244 -1.1702 2.00000 245 -1.1437 2.00000 246 -1.1044 2.00000 247 -1.0809 2.00000 248 -1.0630 2.00000 249 -1.0380 2.00000 250 -1.0357 2.00000 251 -0.9999 2.00000 252 -0.9927 2.00000 253 -0.9679 2.00000 254 -0.9518 2.00000 255 -0.9390 2.00000 256 -0.9236 2.00000 257 -0.9112 2.00000 258 -0.9043 2.00000 259 -0.8962 2.00000 260 -0.8892 2.00000 261 -0.8622 2.00000 262 -0.8594 2.00000 263 -0.8458 2.00000 264 -0.8243 2.00000 265 -0.8033 2.00000 266 -0.7985 2.00000 267 -0.7546 2.00000 268 -0.7535 2.00000 269 -0.7363 2.00000 270 -0.7167 2.00000 271 -0.7101 2.00000 272 -0.6551 2.00000 273 -0.6538 2.00000 274 -0.6448 2.00000 275 -0.5730 2.00000 276 -0.5722 2.00000 277 -0.5523 2.00000 278 -0.5389 2.00000 279 -0.3673 2.00000 280 -0.3416 2.00000 281 5.2398 0.00000 282 5.4682 0.00000 283 6.2313 0.00000 284 6.2350 0.00000 285 6.3608 0.00000 286 6.4509 0.00000 287 6.5904 0.00000 288 6.7955 0.00000 289 6.8019 0.00000 290 6.8819 0.00000 291 7.0361 0.00000 292 7.0687 0.00000 293 7.1245 0.00000 294 7.1554 0.00000 295 7.2734 0.00000 296 7.3374 0.00000 297 7.3387 0.00000 298 7.3509 0.00000 299 7.3741 0.00000 300 7.6146 0.00000 301 7.6156 0.00000 302 7.6324 0.00000 303 7.7297 0.00000 304 7.7742 0.00000 305 7.7814 0.00000 306 7.8262 0.00000 307 7.8661 0.00000 308 7.9363 0.00000 309 7.9562 0.00000 310 8.0388 0.00000 311 8.0406 0.00000 312 8.0656 0.00000 313 8.0741 0.00000 314 8.0849 0.00000 315 8.1259 0.00000 316 8.1978 0.00000 317 8.2229 0.00000 318 8.2437 0.00000 319 8.2499 0.00000 320 8.2848 0.00000 321 8.3387 0.00000 322 8.3989 0.00000 323 8.4105 0.00000 324 8.4175 0.00000 325 8.4886 0.00000 326 8.5121 0.00000 327 8.5311 0.00000 328 8.5645 0.00000 329 8.5657 0.00000 330 8.5764 0.00000 331 8.5983 0.00000 332 8.7493 0.00000 333 8.7533 0.00000 334 8.7602 0.00000 335 8.7937 0.00000 336 8.7976 0.00000 337 8.8258 0.00000 338 8.8776 0.00000 339 8.8920 0.00000 340 8.9085 0.00000 341 8.9109 0.00000 342 8.9339 0.00000 343 8.9798 0.00000 344 8.9843 0.00000 345 9.0757 0.00000 346 9.0807 0.00000 347 9.1039 0.00000 348 9.1198 0.00000 349 9.1203 0.00000 350 9.1284 0.00000 351 9.2291 0.00000 352 9.2835 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9754 2.00000 2 -27.9754 2.00000 3 -27.6433 2.00000 4 -27.6433 2.00000 5 -27.5496 2.00000 6 -27.5496 2.00000 7 -27.5432 2.00000 8 -27.5432 2.00000 9 -23.4602 2.00000 10 -23.4524 2.00000 11 -23.3938 2.00000 12 -23.3889 2.00000 13 -23.1112 2.00000 14 -23.1046 2.00000 15 -23.0495 2.00000 16 -23.0458 2.00000 17 -19.9994 2.00000 18 -19.9677 2.00000 19 -19.9214 2.00000 20 -19.8790 2.00000 21 -19.7650 2.00000 22 -19.7583 2.00000 23 -19.7296 2.00000 24 -19.7281 2.00000 25 -19.6730 2.00000 26 -19.6608 2.00000 27 -19.6310 2.00000 28 -19.6296 2.00000 29 -19.5589 2.00000 30 -19.5550 2.00000 31 -19.5417 2.00000 32 -19.5414 2.00000 33 -19.5248 2.00000 34 -19.4942 2.00000 35 -19.4849 2.00000 36 -19.4796 2.00000 37 -19.2958 2.00000 38 -19.2721 2.00000 39 -19.2281 2.00000 40 -19.2183 2.00000 41 -19.2135 2.00000 42 -19.2034 2.00000 43 -19.1842 2.00000 44 -19.1813 2.00000 45 -19.1672 2.00000 46 -19.1589 2.00000 47 -19.1071 2.00000 48 -19.1046 2.00000 49 -19.0851 2.00000 50 -19.0585 2.00000 51 -18.9600 2.00000 52 -18.9283 2.00000 53 -18.9216 2.00000 54 -18.9191 2.00000 55 -18.8751 2.00000 56 -18.8612 2.00000 57 -18.8599 2.00000 58 -18.8581 2.00000 59 -18.8171 2.00000 60 -18.7951 2.00000 61 -18.7608 2.00000 62 -18.7355 2.00000 63 -13.4298 2.00000 64 -13.4295 2.00000 65 -12.8685 2.00000 66 -12.8681 2.00000 67 -12.7802 2.00000 68 -12.7796 2.00000 69 -12.7261 2.00000 70 -12.7259 2.00000 71 -11.4894 2.00000 72 -11.4890 2.00000 73 -11.4817 2.00000 74 -11.4809 2.00000 75 -11.4533 2.00000 76 -11.4530 2.00000 77 -11.1796 2.00000 78 -11.1795 2.00000 79 -11.1575 2.00000 80 -11.1571 2.00000 81 -11.1460 2.00000 82 -11.1459 2.00000 83 -11.1289 2.00000 84 -11.1286 2.00000 85 -11.0967 2.00000 86 -11.0967 2.00000 87 -11.0673 2.00000 88 -11.0672 2.00000 89 -11.0440 2.00000 90 -11.0438 2.00000 91 -11.0405 2.00000 92 -11.0404 2.00000 93 -11.0292 2.00000 94 -11.0291 2.00000 95 -9.4425 2.00000 96 -9.2511 2.00000 97 -9.2326 2.00000 98 -9.0975 2.00000 99 -9.0546 2.00000 100 -8.9123 2.00000 101 -8.8967 2.00000 102 -8.7325 2.00000 103 -8.0097 2.00000 104 -7.9406 2.00000 105 -7.8920 2.00000 106 -7.7087 2.00000 107 -7.7041 2.00000 108 -7.6424 2.00000 109 -7.6228 2.00000 110 -7.5809 2.00000 111 -7.5623 2.00000 112 -7.5521 2.00000 113 -7.4886 2.00000 114 -7.4364 2.00000 115 -7.4141 2.00000 116 -7.3778 2.00000 117 -7.3681 2.00000 118 -7.3546 2.00000 119 -7.2968 2.00000 120 -7.2815 2.00000 121 -7.2708 2.00000 122 -7.1889 2.00000 123 -7.1649 2.00000 124 -7.0816 2.00000 125 -7.0599 2.00000 126 -6.9313 2.00000 127 -6.8967 2.00000 128 -6.8896 2.00000 129 -6.7586 2.00000 130 -6.7332 2.00000 131 -6.6896 2.00000 132 -6.6726 2.00000 133 -6.5771 2.00000 134 -6.5492 2.00000 135 -6.5489 2.00000 136 -6.5416 2.00000 137 -6.3799 2.00000 138 -6.3046 2.00000 139 -6.3029 2.00000 140 -6.2911 2.00000 141 -6.2645 2.00000 142 -6.1519 2.00000 143 -6.1465 2.00000 144 -6.1327 2.00000 145 -5.9436 2.00000 146 -5.9334 2.00000 147 -5.7337 2.00000 148 -5.7176 2.00000 149 -5.3281 2.00000 150 -5.2891 2.00000 151 -5.1570 2.00000 152 -5.1501 2.00000 153 -4.9299 2.00000 154 -4.9264 2.00000 155 -4.8361 2.00000 156 -4.8025 2.00000 157 -4.7505 2.00000 158 -4.7246 2.00000 159 -4.5949 2.00000 160 -4.5765 2.00000 161 -4.5749 2.00000 162 -4.5492 2.00000 163 -4.4245 2.00000 164 -4.4150 2.00000 165 -4.3138 2.00000 166 -4.2856 2.00000 167 -4.2371 2.00000 168 -4.2009 2.00000 169 -3.8215 2.00000 170 -3.8104 2.00000 171 -3.7607 2.00000 172 -3.6397 2.00000 173 -3.5915 2.00000 174 -3.5904 2.00000 175 -3.5111 2.00000 176 -3.4507 2.00000 177 -3.3861 2.00000 178 -3.3488 2.00000 179 -3.3485 2.00000 180 -3.3397 2.00000 181 -3.3191 2.00000 182 -3.2481 2.00000 183 -3.2259 2.00000 184 -3.2121 2.00000 185 -3.1933 2.00000 186 -3.1749 2.00000 187 -3.1633 2.00000 188 -3.1265 2.00000 189 -3.1146 2.00000 190 -3.0979 2.00000 191 -3.0718 2.00000 192 -3.0524 2.00000 193 -3.0401 2.00000 194 -2.9506 2.00000 195 -2.9393 2.00000 196 -2.9173 2.00000 197 -2.8773 2.00000 198 -2.8587 2.00000 199 -2.7855 2.00000 200 -2.7784 2.00000 201 -2.7401 2.00000 202 -2.7329 2.00000 203 -2.6337 2.00000 204 -2.6298 2.00000 205 -2.6049 2.00000 206 -2.5799 2.00000 207 -2.5356 2.00000 208 -2.5284 2.00000 209 -2.3924 2.00000 210 -2.3600 2.00000 211 -2.3125 2.00000 212 -2.2916 2.00000 213 -2.2517 2.00000 214 -2.2425 2.00000 215 -2.1861 2.00000 216 -2.1746 2.00000 217 -2.1650 2.00000 218 -2.0440 2.00000 219 -2.0341 2.00000 220 -1.9660 2.00000 221 -1.9605 2.00000 222 -1.9491 2.00000 223 -1.8823 2.00000 224 -1.7830 2.00000 225 -1.7629 2.00000 226 -1.7542 2.00000 227 -1.7451 2.00000 228 -1.7334 2.00000 229 -1.5623 2.00000 230 -1.5446 2.00000 231 -1.5363 2.00000 232 -1.5278 2.00000 233 -1.4859 2.00000 234 -1.4728 2.00000 235 -1.4318 2.00000 236 -1.3948 2.00000 237 -1.3339 2.00000 238 -1.3159 2.00000 239 -1.2696 2.00000 240 -1.2255 2.00000 241 -1.2047 2.00000 242 -1.1889 2.00000 243 -1.1779 2.00000 244 -1.1707 2.00000 245 -1.1253 2.00000 246 -1.1226 2.00000 247 -1.0901 2.00000 248 -1.0484 2.00000 249 -1.0442 2.00000 250 -1.0218 2.00000 251 -0.9977 2.00000 252 -0.9976 2.00000 253 -0.9858 2.00000 254 -0.9795 2.00000 255 -0.9497 2.00000 256 -0.9307 2.00000 257 -0.9019 2.00000 258 -0.8890 2.00000 259 -0.8888 2.00000 260 -0.8758 2.00000 261 -0.8586 2.00000 262 -0.8362 2.00000 263 -0.8178 2.00000 264 -0.8161 2.00000 265 -0.8010 2.00000 266 -0.7920 2.00000 267 -0.7897 2.00000 268 -0.7669 2.00000 269 -0.7258 2.00000 270 -0.7189 2.00000 271 -0.7016 2.00000 272 -0.6812 2.00000 273 -0.6502 2.00000 274 -0.6475 2.00000 275 -0.6038 2.00000 276 -0.5776 2.00000 277 -0.5625 2.00000 278 -0.4868 2.00000 279 -0.3678 2.00000 280 -0.3592 2.00000 281 5.4112 0.00000 282 5.7001 0.00000 283 5.8062 0.00000 284 5.8853 0.00000 285 6.4143 0.00000 286 6.4853 0.00000 287 6.6280 0.00000 288 6.7609 0.00000 289 6.7701 0.00000 290 6.9096 0.00000 291 7.0998 0.00000 292 7.1009 0.00000 293 7.1866 0.00000 294 7.2792 0.00000 295 7.3170 0.00000 296 7.3712 0.00000 297 7.3739 0.00000 298 7.4654 0.00000 299 7.5206 0.00000 300 7.5242 0.00000 301 7.5922 0.00000 302 7.6433 0.00000 303 7.6571 0.00000 304 7.7911 0.00000 305 7.8303 0.00000 306 7.8319 0.00000 307 7.8877 0.00000 308 7.9213 0.00000 309 7.9236 0.00000 310 7.9630 0.00000 311 8.0337 0.00000 312 8.0387 0.00000 313 8.0669 0.00000 314 8.1090 0.00000 315 8.1299 0.00000 316 8.1683 0.00000 317 8.2043 0.00000 318 8.2136 0.00000 319 8.2527 0.00000 320 8.2623 0.00000 321 8.3688 0.00000 322 8.3793 0.00000 323 8.4091 0.00000 324 8.4264 0.00000 325 8.4726 0.00000 326 8.4805 0.00000 327 8.5065 0.00000 328 8.5290 0.00000 329 8.5484 0.00000 330 8.5779 0.00000 331 8.6383 0.00000 332 8.6416 0.00000 333 8.6747 0.00000 334 8.7095 0.00000 335 8.7613 0.00000 336 8.8011 0.00000 337 8.8084 0.00000 338 8.8140 0.00000 339 8.8566 0.00000 340 8.9223 0.00000 341 8.9385 0.00000 342 8.9841 0.00000 343 9.0434 0.00000 344 9.0484 0.00000 345 9.1003 0.00000 346 9.1026 0.00000 347 9.1511 0.00000 348 9.1546 0.00000 349 9.1709 0.00000 350 9.1892 0.00000 351 9.1925 0.00000 352 9.2778 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9754 2.00000 2 -27.9754 2.00000 3 -27.6433 2.00000 4 -27.6433 2.00000 5 -27.5496 2.00000 6 -27.5496 2.00000 7 -27.5433 2.00000 8 -27.5431 2.00000 9 -23.4594 2.00000 10 -23.4532 2.00000 11 -23.3947 2.00000 12 -23.3881 2.00000 13 -23.1118 2.00000 14 -23.1040 2.00000 15 -23.0490 2.00000 16 -23.0464 2.00000 17 -20.0000 2.00000 18 -19.9670 2.00000 19 -19.9218 2.00000 20 -19.8783 2.00000 21 -19.7622 2.00000 22 -19.7592 2.00000 23 -19.7332 2.00000 24 -19.7286 2.00000 25 -19.6699 2.00000 26 -19.6612 2.00000 27 -19.6315 2.00000 28 -19.6306 2.00000 29 -19.5584 2.00000 30 -19.5560 2.00000 31 -19.5457 2.00000 32 -19.5366 2.00000 33 -19.5241 2.00000 34 -19.4980 2.00000 35 -19.4850 2.00000 36 -19.4769 2.00000 37 -19.2916 2.00000 38 -19.2745 2.00000 39 -19.2339 2.00000 40 -19.2163 2.00000 41 -19.2129 2.00000 42 -19.2043 2.00000 43 -19.1867 2.00000 44 -19.1774 2.00000 45 -19.1671 2.00000 46 -19.1606 2.00000 47 -19.1108 2.00000 48 -19.0951 2.00000 49 -19.0822 2.00000 50 -19.0639 2.00000 51 -18.9594 2.00000 52 -18.9283 2.00000 53 -18.9226 2.00000 54 -18.9196 2.00000 55 -18.8759 2.00000 56 -18.8620 2.00000 57 -18.8580 2.00000 58 -18.8580 2.00000 59 -18.8171 2.00000 60 -18.7951 2.00000 61 -18.7609 2.00000 62 -18.7357 2.00000 63 -13.4302 2.00000 64 -13.4291 2.00000 65 -12.8704 2.00000 66 -12.8662 2.00000 67 -12.7810 2.00000 68 -12.7786 2.00000 69 -12.7282 2.00000 70 -12.7238 2.00000 71 -11.4894 2.00000 72 -11.4891 2.00000 73 -11.4831 2.00000 74 -11.4796 2.00000 75 -11.4532 2.00000 76 -11.4530 2.00000 77 -11.1816 2.00000 78 -11.1768 2.00000 79 -11.1574 2.00000 80 -11.1528 2.00000 81 -11.1521 2.00000 82 -11.1469 2.00000 83 -11.1308 2.00000 84 -11.1243 2.00000 85 -11.0984 2.00000 86 -11.0963 2.00000 87 -11.0699 2.00000 88 -11.0645 2.00000 89 -11.0458 2.00000 90 -11.0417 2.00000 91 -11.0417 2.00000 92 -11.0392 2.00000 93 -11.0306 2.00000 94 -11.0277 2.00000 95 -9.4430 2.00000 96 -9.2489 2.00000 97 -9.2299 2.00000 98 -9.0886 2.00000 99 -9.0618 2.00000 100 -8.9139 2.00000 101 -8.9056 2.00000 102 -8.7275 2.00000 103 -8.0120 2.00000 104 -7.9379 2.00000 105 -7.8907 2.00000 106 -7.7244 2.00000 107 -7.6923 2.00000 108 -7.6476 2.00000 109 -7.6210 2.00000 110 -7.6009 2.00000 111 -7.5736 2.00000 112 -7.4917 2.00000 113 -7.4886 2.00000 114 -7.4384 2.00000 115 -7.4305 2.00000 116 -7.4019 2.00000 117 -7.3716 2.00000 118 -7.3116 2.00000 119 -7.2876 2.00000 120 -7.2829 2.00000 121 -7.2826 2.00000 122 -7.1928 2.00000 123 -7.1782 2.00000 124 -7.1012 2.00000 125 -7.0413 2.00000 126 -6.9205 2.00000 127 -6.8917 2.00000 128 -6.8770 2.00000 129 -6.7803 2.00000 130 -6.7572 2.00000 131 -6.6774 2.00000 132 -6.6352 2.00000 133 -6.6171 2.00000 134 -6.6167 2.00000 135 -6.5225 2.00000 136 -6.5018 2.00000 137 -6.3617 2.00000 138 -6.3053 2.00000 139 -6.3052 2.00000 140 -6.2899 2.00000 141 -6.2633 2.00000 142 -6.1776 2.00000 143 -6.1318 2.00000 144 -6.1281 2.00000 145 -5.9591 2.00000 146 -5.9139 2.00000 147 -5.7332 2.00000 148 -5.7251 2.00000 149 -5.3405 2.00000 150 -5.2320 2.00000 151 -5.1959 2.00000 152 -5.1463 2.00000 153 -4.9511 2.00000 154 -4.9195 2.00000 155 -4.8377 2.00000 156 -4.8019 2.00000 157 -4.7877 2.00000 158 -4.6576 2.00000 159 -4.6115 2.00000 160 -4.5716 2.00000 161 -4.5642 2.00000 162 -4.5554 2.00000 163 -4.4642 2.00000 164 -4.4027 2.00000 165 -4.3082 2.00000 166 -4.2941 2.00000 167 -4.2312 2.00000 168 -4.2077 2.00000 169 -3.8141 2.00000 170 -3.8096 2.00000 171 -3.7742 2.00000 172 -3.6344 2.00000 173 -3.6156 2.00000 174 -3.5662 2.00000 175 -3.4846 2.00000 176 -3.4403 2.00000 177 -3.3806 2.00000 178 -3.3739 2.00000 179 -3.3438 2.00000 180 -3.3356 2.00000 181 -3.3138 2.00000 182 -3.2716 2.00000 183 -3.2323 2.00000 184 -3.2098 2.00000 185 -3.1726 2.00000 186 -3.1663 2.00000 187 -3.1589 2.00000 188 -3.1233 2.00000 189 -3.1091 2.00000 190 -3.0948 2.00000 191 -3.0829 2.00000 192 -3.0469 2.00000 193 -3.0383 2.00000 194 -2.9792 2.00000 195 -2.9504 2.00000 196 -2.9407 2.00000 197 -2.8736 2.00000 198 -2.8294 2.00000 199 -2.7984 2.00000 200 -2.7654 2.00000 201 -2.7322 2.00000 202 -2.7188 2.00000 203 -2.6363 2.00000 204 -2.6296 2.00000 205 -2.6138 2.00000 206 -2.5670 2.00000 207 -2.5313 2.00000 208 -2.5202 2.00000 209 -2.4295 2.00000 210 -2.3466 2.00000 211 -2.3032 2.00000 212 -2.2890 2.00000 213 -2.2626 2.00000 214 -2.2397 2.00000 215 -2.1927 2.00000 216 -2.1651 2.00000 217 -2.1629 2.00000 218 -2.0570 2.00000 219 -1.9970 2.00000 220 -1.9924 2.00000 221 -1.9661 2.00000 222 -1.9594 2.00000 223 -1.8854 2.00000 224 -1.7826 2.00000 225 -1.7776 2.00000 226 -1.7568 2.00000 227 -1.7473 2.00000 228 -1.7337 2.00000 229 -1.5579 2.00000 230 -1.5441 2.00000 231 -1.5340 2.00000 232 -1.5262 2.00000 233 -1.4738 2.00000 234 -1.4699 2.00000 235 -1.4231 2.00000 236 -1.3919 2.00000 237 -1.3367 2.00000 238 -1.3042 2.00000 239 -1.2605 2.00000 240 -1.2597 2.00000 241 -1.2164 2.00000 242 -1.2069 2.00000 243 -1.1793 2.00000 244 -1.1750 2.00000 245 -1.1462 2.00000 246 -1.1266 2.00000 247 -1.0693 2.00000 248 -1.0595 2.00000 249 -1.0397 2.00000 250 -1.0125 2.00000 251 -0.9993 2.00000 252 -0.9970 2.00000 253 -0.9538 2.00000 254 -0.9476 2.00000 255 -0.9215 2.00000 256 -0.9166 2.00000 257 -0.9158 2.00000 258 -0.9148 2.00000 259 -0.8931 2.00000 260 -0.8640 2.00000 261 -0.8616 2.00000 262 -0.8532 2.00000 263 -0.8516 2.00000 264 -0.8235 2.00000 265 -0.8131 2.00000 266 -0.7860 2.00000 267 -0.7592 2.00000 268 -0.7450 2.00000 269 -0.7243 2.00000 270 -0.7231 2.00000 271 -0.7023 2.00000 272 -0.6773 2.00000 273 -0.6531 2.00000 274 -0.6482 2.00000 275 -0.6216 2.00000 276 -0.5957 2.00000 277 -0.5547 2.00000 278 -0.4911 2.00000 279 -0.3582 2.00000 280 -0.3569 2.00000 281 5.4982 0.00000 282 5.7256 0.00000 283 5.9583 0.00000 284 5.9993 0.00000 285 6.0605 0.00000 286 6.2272 0.00000 287 6.3754 0.00000 288 6.7154 0.00000 289 7.0066 0.00000 290 7.0160 0.00000 291 7.1781 0.00000 292 7.2208 0.00000 293 7.2464 0.00000 294 7.3087 0.00000 295 7.3413 0.00000 296 7.3828 0.00000 297 7.4038 0.00000 298 7.4077 0.00000 299 7.4621 0.00000 300 7.5861 0.00000 301 7.6163 0.00000 302 7.6596 0.00000 303 7.7712 0.00000 304 7.7819 0.00000 305 7.7889 0.00000 306 7.8515 0.00000 307 7.8866 0.00000 308 7.8905 0.00000 309 7.9085 0.00000 310 7.9874 0.00000 311 8.0055 0.00000 312 8.0578 0.00000 313 8.0846 0.00000 314 8.1300 0.00000 315 8.1329 0.00000 316 8.1507 0.00000 317 8.1635 0.00000 318 8.2276 0.00000 319 8.2397 0.00000 320 8.2749 0.00000 321 8.2999 0.00000 322 8.3390 0.00000 323 8.3852 0.00000 324 8.3859 0.00000 325 8.4208 0.00000 326 8.4314 0.00000 327 8.4686 0.00000 328 8.5467 0.00000 329 8.5702 0.00000 330 8.6090 0.00000 331 8.6217 0.00000 332 8.6642 0.00000 333 8.7120 0.00000 334 8.7691 0.00000 335 8.7741 0.00000 336 8.7937 0.00000 337 8.7981 0.00000 338 8.8585 0.00000 339 8.8769 0.00000 340 8.8988 0.00000 341 8.9117 0.00000 342 8.9160 0.00000 343 8.9280 0.00000 344 9.0502 0.00000 345 9.0606 0.00000 346 9.1073 0.00000 347 9.1741 0.00000 348 9.2126 0.00000 349 9.2314 0.00000 350 9.2387 0.00000 351 9.2647 0.00000 352 9.2652 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.154 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.154 -2.163 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.723 0.000 -0.000 -16.477 0.000 -0.000 -0.001 -0.001 0.000 -16.726 0.001 0.000 -16.480 0.001 -0.001 -0.001 -0.000 0.001 -16.724 -0.000 0.001 -16.479 0.000 0.000 -16.477 0.000 -0.000 -16.228 0.000 -0.000 -0.001 -0.001 0.000 -16.480 0.001 0.000 -16.231 0.001 -0.001 -0.001 -0.000 0.001 -16.479 -0.000 0.001 -16.229 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.225 0.000 0.086 0.012 0.000 -0.075 0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.408 0.000 0.000 -1.379 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.018 0.086 0.000 3.238 0.003 0.000 -1.245 0.007 0.000 0.000 0.033 -0.013 -0.005 -0.025 0.012 0.000 0.003 3.334 0.000 0.007 -1.324 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.379 0.000 0.000 1.362 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.075 0.000 -1.245 0.007 0.000 1.262 -0.016 0.000 0.000 -0.027 0.014 0.004 0.025 0.001 0.000 0.007 -1.324 0.000 -0.016 1.325 0.000 0.000 0.014 0.008 0.013 0.000 0.000 0.036 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2999462 Edisp (eV): -12.72640 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.38840 1161.38840 1161.38840 Ewald -5427.38153 -8342.64429 -7300.00508 0.00000 -0.00000 408.32341 Hartree 5820.87157 3865.40218 4329.83218 0.00000 0.00000 271.98126 E(xc) -2509.66339 -2514.25246 -2510.92394 0.00014 0.00003 1.26498 Local -8681.58752 -4023.63315 -5326.32475 0.00179 0.00000 -656.47608 n-local -688.15506 -696.73729 -688.41421 -0.01447 -0.00030 -1.93042 augment 157.01782 170.43228 156.20449 -0.00180 0.00018 -0.66413 Kinetic 10180.99791 10394.76545 10192.05795 0.06266 0.00109 -22.37690 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83427 -14.93051 -13.58586 -0.00000 0.00000 0.35547 ------------------------------------------------------------------------------------- Total -0.34607 -0.20939 0.22919 0.00000 0.00000 0.47759 in kB -0.37292 -0.22564 0.24697 0.00000 0.00000 0.51466 external pressure = -0.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.78 direct lattice vectors reciprocal lattice vectors 19.738326488 0.000000000 -0.113007034 0.050689534 -0.062540209 0.004659660 9.869163244 7.994856596 -0.056503517 0.000000000 0.125080417 0.000000000 -0.866545233 0.000000000 9.426604449 0.000607671 0.000000000 0.106138597 length of vectors 19.738649982 12.701232530 9.466349459 0.080637578 0.125080417 0.106140337 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.122E-04 0.489E+02 0.126E+03 0.164E-10 -.494E+02 0.559E+00 -.271E-19 0.497E+00 0.174E-02 -.791E-07 0.122E-02 0.127E+03 -.122E-04 -.489E+02 -.126E+03 -.241E-10 0.494E+02 -.559E+00 0.271E-19 -.497E+00 -.174E-02 0.791E-07 -.122E-02 -.133E+03 0.750E-06 0.594E+02 0.133E+03 -.211E-10 -.596E+02 0.664E+00 0.000E+00 0.174E+00 -.230E-02 0.123E-06 -.153E-02 0.133E+03 -.750E-06 -.594E+02 -.133E+03 0.232E-10 0.596E+02 -.664E+00 0.000E+00 -.174E+00 0.230E-02 -.123E-06 0.153E-02 -.346E+02 -.763E+02 -.649E+02 0.341E+02 0.757E+02 0.655E+02 0.479E+00 0.584E+00 -.439E+00 -.105E-02 -.113E-02 0.130E-02 0.346E+02 -.763E+02 0.649E+02 -.341E+02 0.757E+02 -.655E+02 -.479E+00 0.584E+00 0.439E+00 0.105E-02 -.113E-02 -.130E-02 0.346E+02 0.763E+02 0.649E+02 -.341E+02 -.757E+02 -.655E+02 -.479E+00 -.584E+00 0.439E+00 0.105E-02 0.113E-02 -.130E-02 -.346E+02 0.763E+02 -.649E+02 0.341E+02 -.757E+02 0.655E+02 0.479E+00 -.584E+00 -.439E+00 -.105E-02 0.113E-02 0.130E-02 -.753E-12 0.221E-13 -.216E-11 0.304E-12 -.355E-12 0.626E-13 0.158E-28 0.000E+00 0.505E-28 -.645E-12 -.612E-12 0.382E-13 0.417E-13 0.826E-13 0.130E-13 0.697E-12 0.308E-12 -.284E-12 0.126E-28 0.000E+00 -.505E-28 0.301E-12 0.548E-12 0.448E-13 -.513E-13 -.181E-13 -.370E-13 -.197E-11 0.438E-11 -.461E-11 0.568E-28 0.000E+00 0.505E-28 -.196E-12 -.114E-11 0.165E-12 -.485E-12 -.414E-12 0.186E-11 0.266E-12 -.124E-12 0.192E-12 0.442E-28 0.000E+00 0.000E+00 0.212E-12 0.494E-12 -.364E-12 -.156E+01 0.122E+01 0.276E+01 0.150E+01 -.106E+01 -.317E+01 0.669E-01 -.147E+00 0.437E+00 0.219E-04 -.196E-03 -.742E-03 0.156E+01 0.122E+01 -.276E+01 -.150E+01 -.106E+01 0.317E+01 -.669E-01 -.147E+00 -.437E+00 -.219E-04 -.196E-03 0.742E-03 0.156E+01 -.122E+01 -.276E+01 -.150E+01 0.106E+01 0.317E+01 -.669E-01 0.147E+00 -.437E+00 -.219E-04 0.196E-03 0.742E-03 -.156E+01 -.122E+01 0.276E+01 0.150E+01 0.106E+01 -.317E+01 0.669E-01 0.147E+00 0.437E+00 0.219E-04 0.196E-03 -.742E-03 -.552E+02 -.281E+00 -.324E+01 0.541E+02 -.145E+01 0.398E+01 0.107E+01 0.175E+01 -.737E+00 0.157E-02 -.574E-03 -.273E-03 0.552E+02 -.281E+00 0.324E+01 -.541E+02 -.145E+01 -.398E+01 -.107E+01 0.175E+01 0.737E+00 -.157E-02 -.574E-03 0.273E-03 0.552E+02 0.281E+00 0.324E+01 -.541E+02 0.145E+01 -.398E+01 -.107E+01 -.175E+01 0.737E+00 -.157E-02 0.574E-03 0.273E-03 -.552E+02 0.281E+00 -.324E+01 0.541E+02 0.145E+01 0.398E+01 0.107E+01 -.175E+01 -.737E+00 0.157E-02 0.574E-03 -.273E-03 0.485E+02 0.223E+01 0.103E+02 -.509E+02 -.101E+01 -.102E+02 0.243E+01 -.122E+01 -.112E+00 0.126E-02 -.103E-02 0.148E-02 -.485E+02 0.223E+01 -.103E+02 0.509E+02 -.101E+01 0.102E+02 -.243E+01 -.122E+01 0.112E+00 -.126E-02 -.103E-02 -.148E-02 -.485E+02 -.223E+01 -.103E+02 0.509E+02 0.101E+01 0.102E+02 -.243E+01 0.122E+01 0.112E+00 -.126E-02 0.103E-02 -.148E-02 0.485E+02 -.223E+01 0.103E+02 -.509E+02 0.101E+01 -.102E+02 0.243E+01 0.122E+01 -.112E+00 0.126E-02 0.103E-02 0.148E-02 0.121E+02 -.590E-05 -.544E+02 -.125E+02 -.105E-10 0.547E+02 0.412E+00 0.542E-19 -.217E+00 0.353E-03 0.381E-07 -.636E-02 -.121E+02 0.590E-05 0.544E+02 0.125E+02 0.993E-11 -.547E+02 -.412E+00 -.542E-19 0.217E+00 -.353E-03 -.381E-07 0.636E-02 0.326E+02 -.886E-06 0.731E+02 -.331E+02 -.151E-10 -.736E+02 0.594E+00 0.000E+00 0.567E+00 -.298E-03 -.219E-07 -.449E-02 -.326E+02 0.886E-06 -.731E+02 0.331E+02 0.227E-10 0.736E+02 -.594E+00 0.000E+00 -.567E+00 0.298E-03 0.219E-07 0.449E-02 0.191E+02 -.785E+02 0.298E+02 -.194E+02 0.787E+02 -.302E+02 0.290E+00 -.125E+00 0.299E+00 -.403E-03 -.304E-02 0.588E-03 -.191E+02 -.785E+02 -.298E+02 0.194E+02 0.787E+02 0.302E+02 -.290E+00 -.125E+00 -.299E+00 0.403E-03 -.304E-02 -.588E-03 -.191E+02 0.785E+02 -.298E+02 0.194E+02 -.787E+02 0.302E+02 -.290E+00 0.125E+00 -.299E+00 0.403E-03 0.304E-02 -.588E-03 0.191E+02 0.785E+02 0.298E+02 -.194E+02 -.787E+02 -.302E+02 0.290E+00 0.125E+00 0.299E+00 -.403E-03 0.304E-02 0.588E-03 0.247E+02 -.217E+03 0.961E+02 -.346E+02 0.253E+03 -.116E+03 0.100E+02 -.356E+02 0.195E+02 0.225E-02 -.242E-02 0.199E-02 -.247E+02 -.217E+03 -.961E+02 0.346E+02 0.253E+03 0.116E+03 -.100E+02 -.356E+02 -.195E+02 -.225E-02 -.242E-02 -.199E-02 -.247E+02 0.217E+03 -.961E+02 0.346E+02 -.253E+03 0.116E+03 -.100E+02 0.356E+02 -.195E+02 -.225E-02 0.242E-02 -.199E-02 0.247E+02 0.217E+03 0.961E+02 -.346E+02 -.253E+03 -.116E+03 0.100E+02 0.356E+02 0.195E+02 0.225E-02 0.242E-02 0.199E-02 0.696E+01 0.225E+03 0.112E+03 -.156E+02 -.261E+03 -.134E+03 0.864E+01 0.363E+02 0.218E+02 0.115E-02 0.150E-02 -.845E-03 -.696E+01 0.225E+03 -.112E+03 0.156E+02 -.261E+03 0.134E+03 -.864E+01 0.363E+02 -.218E+02 -.115E-02 0.150E-02 0.845E-03 -.696E+01 -.225E+03 -.112E+03 0.156E+02 0.261E+03 0.134E+03 -.864E+01 -.363E+02 -.218E+02 -.115E-02 -.150E-02 0.845E-03 0.696E+01 -.225E+03 0.112E+03 -.156E+02 0.261E+03 -.134E+03 0.864E+01 -.363E+02 0.218E+02 0.115E-02 -.150E-02 -.845E-03 0.357E+02 0.407E+01 -.234E+03 -.501E+02 -.495E+01 0.275E+03 0.145E+02 0.867E+00 -.414E+02 0.166E-02 -.115E-02 -.215E-02 -.357E+02 0.407E+01 0.234E+03 0.501E+02 -.495E+01 -.275E+03 -.145E+02 0.867E+00 0.414E+02 -.166E-02 -.115E-02 0.215E-02 -.357E+02 -.407E+01 0.234E+03 0.501E+02 0.495E+01 -.275E+03 -.145E+02 -.867E+00 0.414E+02 -.166E-02 0.115E-02 0.215E-02 0.357E+02 -.407E+01 -.234E+03 -.501E+02 0.495E+01 0.275E+03 0.145E+02 -.867E+00 -.414E+02 0.166E-02 0.115E-02 -.215E-02 -.112E+02 -.202E+03 0.106E+03 0.266E+01 0.235E+03 -.123E+03 0.856E+01 -.340E+02 0.175E+02 -.424E-03 -.452E-03 -.216E-02 0.112E+02 -.202E+03 -.106E+03 -.266E+01 0.235E+03 0.123E+03 -.856E+01 -.340E+02 -.175E+02 0.424E-03 -.452E-03 0.216E-02 0.112E+02 0.202E+03 -.106E+03 -.266E+01 -.235E+03 0.123E+03 -.856E+01 0.340E+02 -.175E+02 0.424E-03 0.452E-03 0.216E-02 -.112E+02 0.202E+03 0.106E+03 0.266E+01 -.235E+03 -.123E+03 0.856E+01 0.340E+02 0.175E+02 -.424E-03 0.452E-03 -.216E-02 0.138E+02 0.194E+03 0.108E+03 -.245E+02 -.226E+03 -.125E+03 0.108E+02 0.324E+02 0.176E+02 -.582E-03 0.109E-02 0.116E-02 -.138E+02 0.194E+03 -.108E+03 0.245E+02 -.226E+03 0.125E+03 -.108E+02 0.324E+02 -.176E+02 0.582E-03 0.109E-02 -.116E-02 -.138E+02 -.194E+03 -.108E+03 0.245E+02 0.226E+03 0.125E+03 -.108E+02 -.324E+02 -.176E+02 0.582E-03 -.109E-02 -.116E-02 0.138E+02 -.194E+03 0.108E+03 -.245E+02 0.226E+03 -.125E+03 0.108E+02 -.324E+02 0.176E+02 -.582E-03 -.109E-02 0.116E-02 0.285E+02 -.246E+01 -.219E+03 -.410E+02 0.332E+01 0.257E+03 0.125E+02 -.864E+00 -.389E+02 0.308E-03 -.130E-02 -.328E-02 -.285E+02 -.246E+01 0.219E+03 0.410E+02 0.332E+01 -.257E+03 -.125E+02 -.864E+00 0.389E+02 -.308E-03 -.130E-02 0.328E-02 -.285E+02 0.246E+01 0.219E+03 0.410E+02 -.332E+01 -.257E+03 -.125E+02 0.864E+00 0.389E+02 -.308E-03 0.130E-02 0.328E-02 0.285E+02 0.246E+01 -.219E+03 -.410E+02 -.332E+01 0.257E+03 0.125E+02 0.864E+00 -.389E+02 0.308E-03 0.130E-02 -.328E-02 -.245E+03 -.498E+02 -.111E+02 0.286E+03 0.564E+02 0.150E+02 -.404E+02 -.665E+01 -.388E+01 0.262E-02 -.488E-03 -.657E-04 0.245E+03 -.498E+02 0.111E+02 -.286E+03 0.564E+02 -.150E+02 0.404E+02 -.665E+01 0.388E+01 -.262E-02 -.488E-03 0.656E-04 0.245E+03 0.498E+02 0.111E+02 -.286E+03 -.564E+02 -.150E+02 0.404E+02 0.665E+01 0.388E+01 -.262E-02 0.488E-03 0.657E-04 -.245E+03 0.498E+02 -.111E+02 0.286E+03 -.564E+02 0.150E+02 -.404E+02 0.665E+01 -.388E+01 0.262E-02 0.488E-03 -.656E-04 -.272E+03 0.179E+02 -.778E+00 0.319E+03 -.194E+02 0.160E+01 -.471E+02 0.148E+01 -.850E+00 -.439E-02 -.274E-03 -.932E-03 0.272E+03 0.179E+02 0.778E+00 -.319E+03 -.194E+02 -.160E+01 0.471E+02 0.148E+01 0.850E+00 0.439E-02 -.274E-03 0.932E-03 0.272E+03 -.179E+02 0.778E+00 -.319E+03 0.194E+02 -.160E+01 0.471E+02 -.148E+01 0.850E+00 0.439E-02 0.274E-03 0.932E-03 -.272E+03 -.179E+02 -.778E+00 0.319E+03 0.194E+02 0.160E+01 -.471E+02 -.148E+01 -.850E+00 -.439E-02 0.274E-03 -.932E-03 -.785E+01 -.673E-06 -.116E+03 -.606E+01 -.691E-11 0.832E+02 0.139E+02 0.000E+00 0.328E+02 0.135E-02 0.179E-06 -.247E-02 0.785E+01 0.673E-06 0.116E+03 0.606E+01 0.891E-11 -.832E+02 -.139E+02 0.000E+00 -.328E+02 -.135E-02 -.179E-06 0.247E-02 -.183E+00 0.300E-05 -.106E+03 -.372E+01 0.156E-10 0.727E+02 0.392E+01 -.271E-19 0.330E+02 -.405E-02 -.945E-07 0.123E-03 0.183E+00 -.300E-05 0.106E+03 0.372E+01 -.175E-10 -.727E+02 -.392E+01 0.271E-19 -.330E+02 0.405E-02 0.945E-07 -.123E-03 0.228E+02 0.523E+02 -.798E+00 -.283E+02 -.197E+02 -.844E+01 0.560E+01 -.325E+02 0.925E+01 -.865E-02 0.106E-02 -.413E-02 -.228E+02 0.523E+02 0.798E+00 0.283E+02 -.197E+02 0.844E+01 -.560E+01 -.325E+02 -.925E+01 0.865E-02 0.106E-02 0.413E-02 -.228E+02 -.523E+02 0.798E+00 0.283E+02 0.197E+02 0.844E+01 -.560E+01 0.325E+02 -.925E+01 0.865E-02 -.106E-02 0.413E-02 0.228E+02 -.523E+02 -.798E+00 -.283E+02 0.197E+02 -.844E+01 0.560E+01 0.325E+02 0.925E+01 -.865E-02 -.106E-02 -.413E-02 0.194E+02 -.108E+03 0.144E+03 -.555E+02 0.102E+03 -.161E+03 0.361E+02 0.617E+01 0.170E+02 -.234E-02 -.179E-02 -.146E-02 -.194E+02 -.108E+03 -.144E+03 0.555E+02 0.102E+03 0.161E+03 -.361E+02 0.617E+01 -.170E+02 0.234E-02 -.179E-02 0.146E-02 -.194E+02 0.108E+03 -.144E+03 0.555E+02 -.102E+03 0.161E+03 -.361E+02 -.617E+01 -.170E+02 0.234E-02 0.179E-02 0.146E-02 0.194E+02 0.108E+03 0.144E+03 -.555E+02 -.102E+03 -.161E+03 0.361E+02 -.617E+01 0.170E+02 -.234E-02 0.179E-02 -.146E-02 0.240E+02 0.112E+03 0.885E+02 -.614E+02 -.101E+03 -.881E+02 0.375E+02 -.113E+02 -.450E+00 0.375E-03 -.160E-02 0.761E-02 -.240E+02 0.112E+03 -.885E+02 0.614E+02 -.101E+03 0.881E+02 -.375E+02 -.113E+02 0.450E+00 -.375E-03 -.160E-02 -.761E-02 -.240E+02 -.112E+03 -.885E+02 0.614E+02 0.101E+03 0.881E+02 -.375E+02 0.113E+02 0.450E+00 -.375E-03 0.160E-02 -.761E-02 0.240E+02 -.112E+03 0.885E+02 -.614E+02 0.101E+03 -.881E+02 0.375E+02 0.113E+02 -.450E+00 0.375E-03 0.160E-02 0.761E-02 -.187E+02 0.339E+02 -.283E+02 0.399E+02 -.117E+02 0.411E+02 -.211E+02 -.222E+02 -.128E+02 0.975E-03 0.717E-03 -.244E-02 0.187E+02 0.339E+02 0.283E+02 -.399E+02 -.117E+02 -.411E+02 0.211E+02 -.222E+02 0.128E+02 -.975E-03 0.717E-03 0.244E-02 0.187E+02 -.339E+02 0.283E+02 -.399E+02 0.117E+02 -.411E+02 0.211E+02 0.222E+02 0.128E+02 -.975E-03 -.717E-03 0.244E-02 -.187E+02 -.339E+02 -.283E+02 0.399E+02 0.117E+02 0.411E+02 -.211E+02 0.222E+02 -.128E+02 0.975E-03 -.717E-03 -.244E-02 0.354E+02 -.830E-05 -.488E+02 -.637E+02 0.617E-11 0.261E+02 0.284E+02 0.000E+00 0.226E+02 -.144E-02 -.129E-06 0.665E-02 -.354E+02 0.830E-05 0.488E+02 0.637E+02 -.758E-11 -.261E+02 -.284E+02 0.000E+00 -.226E+02 0.144E-02 0.129E-06 -.665E-02 -.723E+02 -.578E-05 -.366E+02 0.802E+02 -.785E-12 0.381E+02 -.786E+01 0.000E+00 -.149E+01 -.595E-04 0.486E-07 -.309E-03 0.723E+02 0.578E-05 0.366E+02 -.802E+02 0.111E-11 -.381E+02 0.786E+01 0.000E+00 0.149E+01 0.595E-04 -.486E-07 0.309E-03 0.319E+02 0.396E-06 -.916E+02 -.359E+02 -.142E-11 0.990E+02 0.402E+01 0.000E+00 -.743E+01 -.175E-03 0.351E-07 -.112E-03 -.319E+02 -.396E-06 0.916E+02 0.359E+02 0.184E-11 -.990E+02 -.402E+01 0.000E+00 0.743E+01 0.175E-03 -.351E-07 0.112E-03 -.529E+02 0.163E-05 -.384E+02 0.596E+02 0.161E-11 0.413E+02 -.673E+01 0.000E+00 -.286E+01 -.533E-03 -.112E-07 0.704E-05 0.529E+02 -.163E-05 0.384E+02 -.596E+02 -.191E-11 -.413E+02 0.673E+01 0.000E+00 0.286E+01 0.533E-03 0.112E-07 -.704E-05 0.486E+02 0.115E-05 -.881E+02 -.538E+02 0.302E-11 0.948E+02 0.523E+01 0.000E+00 -.660E+01 -.108E-04 -.252E-07 0.185E-04 -.486E+02 -.115E-05 0.881E+02 0.538E+02 -.331E-11 -.948E+02 -.523E+01 0.000E+00 0.660E+01 0.108E-04 0.252E-07 -.185E-04 -.366E+02 0.277E+02 -.475E+02 0.411E+02 -.297E+02 0.526E+02 -.445E+01 0.198E+01 -.506E+01 -.510E-03 0.206E-03 -.308E-03 0.366E+02 0.277E+02 0.475E+02 -.411E+02 -.297E+02 -.526E+02 0.445E+01 0.198E+01 0.506E+01 0.510E-03 0.206E-03 0.308E-03 0.366E+02 -.277E+02 0.475E+02 -.411E+02 0.297E+02 -.526E+02 0.445E+01 -.198E+01 0.506E+01 0.510E-03 -.206E-03 0.308E-03 -.366E+02 -.277E+02 -.475E+02 0.411E+02 0.297E+02 0.526E+02 -.445E+01 -.198E+01 -.506E+01 -.510E-03 -.206E-03 -.308E-03 0.400E+02 0.657E+02 0.202E+02 -.441E+02 -.719E+02 -.222E+02 0.412E+01 0.614E+01 0.195E+01 0.145E-03 0.927E-03 0.819E-04 -.400E+02 0.657E+02 -.202E+02 0.441E+02 -.719E+02 0.222E+02 -.412E+01 0.614E+01 -.195E+01 -.145E-03 0.927E-03 -.818E-04 -.400E+02 -.657E+02 -.202E+02 0.441E+02 0.719E+02 0.222E+02 -.412E+01 -.614E+01 -.195E+01 -.145E-03 -.927E-03 -.819E-04 0.400E+02 -.657E+02 0.202E+02 -.441E+02 0.719E+02 -.222E+02 0.412E+01 -.614E+01 0.195E+01 0.145E-03 -.927E-03 0.818E-04 -.617E+02 -.177E+02 0.474E+02 0.686E+02 0.172E+02 -.512E+02 -.688E+01 0.492E+00 0.382E+01 -.518E-03 -.129E-03 -.260E-04 0.617E+02 -.177E+02 -.474E+02 -.686E+02 0.172E+02 0.512E+02 0.688E+01 0.492E+00 -.382E+01 0.518E-03 -.129E-03 0.260E-04 0.617E+02 0.177E+02 -.474E+02 -.686E+02 -.172E+02 0.512E+02 0.688E+01 -.492E+00 -.382E+01 0.518E-03 0.129E-03 0.260E-04 -.617E+02 0.177E+02 0.474E+02 0.686E+02 -.172E+02 -.512E+02 -.688E+01 -.492E+00 0.382E+01 -.518E-03 0.129E-03 -.260E-04 -.219E+02 -.460E+02 -.243E+02 0.235E+02 0.495E+02 0.312E+02 -.158E+01 -.358E+01 -.680E+01 -.276E-03 -.233E-03 -.509E-03 0.219E+02 -.460E+02 0.243E+02 -.235E+02 0.495E+02 -.312E+02 0.158E+01 -.358E+01 0.680E+01 0.276E-03 -.233E-03 0.509E-03 0.219E+02 0.460E+02 0.243E+02 -.235E+02 -.495E+02 -.312E+02 0.158E+01 0.358E+01 0.680E+01 0.276E-03 0.233E-03 0.509E-03 -.219E+02 0.460E+02 -.243E+02 0.235E+02 -.495E+02 0.312E+02 -.158E+01 0.358E+01 -.680E+01 -.276E-03 0.233E-03 -.509E-03 -.488E+02 0.233E+02 0.644E+02 0.539E+02 -.229E+02 -.710E+02 -.508E+01 -.420E+00 0.664E+01 0.298E-03 -.106E-03 -.375E-04 0.488E+02 0.233E+02 -.644E+02 -.539E+02 -.229E+02 0.710E+02 0.508E+01 -.420E+00 -.664E+01 -.298E-03 -.106E-03 0.375E-04 0.488E+02 -.233E+02 -.644E+02 -.539E+02 0.229E+02 0.710E+02 0.508E+01 0.420E+00 -.664E+01 -.298E-03 0.106E-03 0.375E-04 -.488E+02 -.233E+02 0.644E+02 0.539E+02 0.229E+02 -.710E+02 -.508E+01 0.420E+00 0.664E+01 0.298E-03 0.106E-03 -.375E-04 -.365E+02 0.549E+02 -.238E+02 0.400E+02 -.595E+02 0.296E+02 -.342E+01 0.454E+01 -.582E+01 -.898E-04 0.187E-04 0.513E-03 0.365E+02 0.549E+02 0.238E+02 -.400E+02 -.595E+02 -.296E+02 0.342E+01 0.454E+01 0.582E+01 0.899E-04 0.187E-04 -.513E-03 0.365E+02 -.549E+02 0.238E+02 -.400E+02 0.595E+02 -.296E+02 0.342E+01 -.454E+01 0.582E+01 0.898E-04 -.187E-04 -.513E-03 -.365E+02 -.549E+02 -.238E+02 0.400E+02 0.595E+02 0.296E+02 -.342E+01 -.454E+01 -.582E+01 -.899E-04 -.187E-04 0.513E-03 -.294E+01 0.800E+02 -.289E+01 0.366E+01 -.877E+02 0.228E+01 -.748E+00 0.765E+01 0.605E+00 -.329E-04 -.190E-03 -.168E-03 0.294E+01 0.800E+02 0.289E+01 -.366E+01 -.877E+02 -.228E+01 0.748E+00 0.765E+01 -.605E+00 0.329E-04 -.190E-03 0.168E-03 0.294E+01 -.800E+02 0.289E+01 -.366E+01 0.877E+02 -.228E+01 0.748E+00 -.765E+01 -.605E+00 0.329E-04 0.190E-03 0.168E-03 -.294E+01 -.800E+02 -.289E+01 0.366E+01 0.877E+02 0.228E+01 -.748E+00 -.765E+01 0.605E+00 -.329E-04 0.190E-03 -.168E-03 0.454E+02 -.992E+01 0.208E+02 -.522E+02 0.116E+02 -.246E+02 0.675E+01 -.172E+01 0.377E+01 -.215E-03 -.774E-04 -.326E-03 -.454E+02 -.992E+01 -.208E+02 0.522E+02 0.116E+02 0.246E+02 -.675E+01 -.172E+01 -.377E+01 0.215E-03 -.775E-04 0.326E-03 -.454E+02 0.992E+01 -.208E+02 0.522E+02 -.116E+02 0.246E+02 -.675E+01 0.172E+01 -.377E+01 0.215E-03 0.774E-04 0.326E-03 0.454E+02 0.992E+01 0.208E+02 -.522E+02 -.116E+02 -.246E+02 0.675E+01 0.172E+01 0.377E+01 -.215E-03 0.775E-04 -.326E-03 -.589E+02 -.547E-05 0.160E+02 0.659E+02 0.121E-11 -.185E+02 -.701E+01 0.424E-21 0.244E+01 0.102E-02 -.191E-07 0.350E-04 0.589E+02 0.547E-05 -.160E+02 -.659E+02 -.136E-11 0.185E+02 0.701E+01 -.424E-21 -.244E+01 -.102E-02 0.191E-07 -.350E-04 0.129E+02 -.893E-06 -.788E+02 -.133E+02 0.103E-11 0.869E+02 0.363E+00 -.529E-22 -.808E+01 -.715E-04 -.119E-07 0.283E-03 -.129E+02 0.893E-06 0.788E+02 0.133E+02 -.125E-11 -.869E+02 -.363E+00 0.529E-22 0.808E+01 0.715E-04 0.119E-07 -.283E-03 ----------------------------------------------------------------------------------------------- -.129E-09 -.776E-10 0.308E-09 -.355E-14 0.215E-12 0.568E-13 0.350E-14 0.107E-13 -.142E-13 -.113E-11 -.153E-11 -.128E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37873 0.00000 3.89836 -0.001516 0.000000 0.000778 5.49305 0.00000 5.41524 0.001516 0.000000 -0.000778 2.96805 0.00000 8.73755 -0.002497 0.000000 -0.001423 15.90373 0.00000 0.57605 0.002497 -0.000000 0.001423 22.86137 4.95847 7.80788 -0.001603 -0.010372 0.000182 15.74874 4.95847 1.39271 0.001603 -0.010372 -0.000182 5.87958 3.03639 1.44922 0.001603 0.010372 -0.000182 12.99220 3.03639 7.86438 -0.001603 0.010372 0.000182 9.43589 0.00000 4.65680 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50131 3.99743 4.68505 -0.000000 0.000000 0.000000 14.37047 3.99743 4.62855 -0.000000 0.000000 0.000000 19.55402 4.00629 2.20130 0.005145 -0.023786 0.026635 19.05609 4.00629 6.99929 -0.005145 -0.023786 -0.026635 9.18693 3.98857 7.05580 -0.005145 0.023786 -0.026635 9.68485 3.98857 2.25780 0.005145 0.023786 0.026635 21.19588 5.27733 4.74766 -0.008268 0.010624 0.019049 17.41423 5.27733 4.45293 0.008268 0.010624 -0.019049 7.54507 2.71753 4.50944 0.008268 -0.010624 -0.019049 11.32671 2.71753 4.80416 -0.008268 -0.010624 0.019049 16.94313 2.72711 9.21572 -0.008297 -0.006915 0.010581 21.66698 2.72711 -0.01513 0.008297 -0.006915 -0.010581 11.79781 5.26775 0.04137 0.008297 0.006915 -0.010581 7.07397 5.26775 9.27222 -0.008297 0.006915 0.010581 3.87514 0.00000 2.52357 0.001821 -0.000000 0.011123 14.99664 0.00000 6.79002 -0.001821 0.000000 -0.011123 2.23614 0.00000 5.68651 -0.009416 0.000000 0.011314 16.63564 0.00000 3.62709 0.009416 -0.000000 -0.011314 23.23864 6.20947 1.16531 -0.007397 0.004947 -0.020232 15.37147 6.20947 8.03528 0.007397 0.004947 0.020232 5.50230 1.78539 8.09179 0.007397 -0.004947 0.020232 13.36948 1.78539 1.22181 -0.007397 -0.004947 -0.020232 20.33161 3.85556 8.56261 0.025746 -0.030752 0.030267 18.27850 3.85556 0.63798 -0.025746 -0.030752 -0.030267 8.40933 4.13930 0.69448 -0.025746 0.030752 -0.030267 10.46245 4.13930 8.61911 0.025746 0.030752 0.030267 20.78867 4.14953 3.87816 0.000424 0.029874 -0.000869 17.82143 4.14953 5.32243 -0.000424 0.029874 0.000869 7.95227 3.84533 5.37894 -0.000424 -0.029874 0.000869 10.91951 3.84533 3.93466 0.000424 -0.029874 -0.000869 20.61224 5.11608 6.09263 0.028318 0.003048 -0.020790 17.99787 5.11608 3.10796 -0.028318 0.003048 0.020790 8.12871 2.87878 3.16446 -0.028318 -0.003048 0.020790 10.74308 2.87878 6.14914 0.028318 -0.003048 -0.020790 20.75012 6.57558 4.13384 0.005919 -0.007144 -0.015882 17.85998 6.57558 5.06675 -0.005919 -0.007144 0.015882 7.99082 1.41928 5.12326 -0.005919 0.007144 0.015882 10.88096 1.41928 4.19034 0.005919 0.007144 -0.015882 20.28323 1.43742 8.82350 0.015668 0.051292 0.029565 18.32687 1.43742 0.37709 -0.015668 0.051292 -0.029565 8.45771 6.55744 0.43359 -0.015668 -0.051292 -0.029565 10.41407 6.55744 8.88000 0.015668 -0.051292 0.029565 21.13277 2.91625 1.36737 0.014115 -0.014162 -0.033588 17.47734 2.91625 7.83322 -0.014115 -0.014162 0.033588 7.60818 5.07860 7.88972 -0.014115 0.014162 0.033588 11.26360 5.07860 1.42388 0.014115 0.014162 -0.033588 22.68273 5.35419 4.85147 -0.046382 -0.007959 0.004502 15.92738 5.35419 4.34912 0.046382 -0.007959 -0.004502 6.05821 2.64067 4.40562 0.046382 0.007959 -0.004502 12.81357 2.64067 4.90797 -0.046382 0.007959 0.004502 3.39934 2.67712 0.11385 -0.042391 0.011547 -0.002841 15.47245 2.67712 9.19975 0.042391 0.011547 0.002841 25.34161 5.31774 9.14324 0.042391 -0.011547 0.002841 13.26850 5.31774 0.05735 -0.042391 -0.011547 -0.002841 0.71435 0.00000 1.94970 -0.011794 0.000000 0.042915 18.15743 0.00000 7.36389 0.011794 -0.000000 -0.042915 9.96885 0.00000 6.61284 0.013189 0.000000 0.010046 8.90293 0.00000 2.70076 -0.013189 0.000000 -0.010046 3.59392 2.75258 6.07102 -0.008087 0.037656 -0.018821 15.27786 2.75258 3.24258 0.008087 0.037656 0.018821 25.14702 5.24228 3.18607 0.008087 -0.037656 0.018821 13.46309 5.24228 6.01452 -0.008087 -0.037656 -0.018821 20.26089 5.81467 1.50065 -0.001427 0.003457 -0.002352 18.34922 5.81467 7.69995 0.001427 0.003457 0.002352 8.48006 2.18019 7.75645 0.001427 -0.003457 0.002352 10.39172 2.18019 1.55715 -0.001427 -0.003457 -0.002352 19.73534 2.24365 6.12600 0.011902 0.003129 0.009737 18.87477 2.24365 3.07459 -0.011902 0.003129 -0.009737 9.00561 5.75120 3.13110 -0.011902 -0.003129 -0.009737 9.86617 5.75120 6.18250 0.011902 -0.003129 0.009737 3.59330 2.98279 3.16370 -0.000028 -0.006021 -0.003841 15.27848 2.98279 6.14989 0.000028 -0.006021 0.003841 25.14765 5.01207 6.09339 0.000028 0.006021 0.003841 13.46246 5.01207 3.10720 -0.000028 0.006021 -0.003841 12.22632 0.00000 7.90825 0.050842 0.000000 -0.000648 6.64546 0.00000 1.40534 -0.050842 0.000000 0.000648 1.67751 0.00000 2.14925 0.008515 -0.000000 -0.016959 17.19427 0.00000 7.16435 -0.008515 0.000000 0.016959 0.26208 0.00000 2.81005 -0.007488 0.000000 -0.006379 18.60970 0.00000 6.50355 0.007488 0.000000 0.006379 10.88326 0.00000 7.01824 -0.028335 0.000000 0.006033 7.98852 0.00000 2.29536 0.028335 0.000000 -0.006033 9.36870 0.00000 7.37738 0.022158 0.000000 -0.000167 9.50308 0.00000 1.93622 -0.022158 -0.000000 0.000167 4.22658 2.44637 6.79052 0.010096 -0.011493 0.033840 14.64520 2.44637 2.52308 -0.010096 -0.011493 -0.033840 24.51436 5.54848 2.46658 -0.010096 0.011493 -0.033840 14.09575 5.54848 6.73401 0.010096 0.011493 0.033840 3.07286 1.94497 5.82719 -0.006785 -0.027246 -0.010849 15.79892 1.94497 3.48641 0.006785 -0.027246 0.010849 25.66808 6.04989 3.42991 0.006785 0.027246 0.010849 12.94203 6.04989 5.77068 -0.006785 0.027246 -0.010849 21.13446 5.75595 1.04318 -0.002225 0.004091 0.012440 17.47565 5.75595 8.15741 0.002225 0.004091 -0.012440 7.60648 2.23891 8.21392 0.002225 -0.004091 -0.012440 11.26530 2.23891 1.09968 -0.002225 -0.004091 0.012440 20.48127 6.26160 2.35453 -0.000897 0.008466 0.006545 18.12883 6.26160 6.84606 0.000897 0.008466 -0.006545 8.25967 1.73326 6.90256 0.000897 -0.008466 -0.006545 10.61211 1.73326 2.41104 -0.000897 -0.008466 0.006545 20.34688 2.28591 5.36683 -0.010354 0.023747 -0.029622 18.26322 2.28591 3.83376 0.010354 0.023747 0.029622 8.39406 5.70895 3.89027 0.010354 -0.023747 0.029622 10.47772 5.70895 5.42333 -0.010354 -0.023747 -0.029622 20.17018 1.69541 6.81592 0.000334 -0.012918 0.009477 18.43993 1.69541 2.38467 -0.000334 -0.012918 -0.009477 8.57077 6.29944 2.44118 -0.000334 0.012918 -0.009477 10.30101 6.29944 6.87242 0.000334 0.012918 0.009477 3.68177 2.00075 3.08019 0.006412 -0.014303 0.011364 15.19002 2.00075 6.23340 -0.006412 -0.014303 -0.011364 25.05918 5.99411 6.17690 -0.006412 0.014303 -0.011364 13.55093 5.99411 3.02369 0.006412 0.014303 0.011364 22.48778 3.18468 2.57793 -0.012342 0.019596 -0.009405 16.12233 3.18468 6.62266 0.012342 0.019596 0.009405 6.25317 4.81018 6.67916 0.012342 -0.019596 0.009405 12.61861 4.81018 2.63444 -0.012342 -0.019596 -0.009405 13.17456 0.00000 7.60999 -0.022708 0.000000 -0.016208 5.69722 0.00000 1.70360 0.022708 0.000000 0.016208 12.20897 0.00000 8.89048 -0.024631 0.000000 -0.020349 6.66281 0.00000 0.42312 0.024631 -0.000000 0.020349 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2084476813 eV energy without entropy= -689.2084476813 energy(sigma->0) = -689.20844768 d Force = 0.1448147E-03[-0.775E-04, 0.367E-03] d Energy = 0.2392407E-03-0.944E-04 d Force =-0.1133482E+01[-0.113E+01,-0.113E+01] d Ewald =-0.1419937E+01 0.286E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.7179854E-03 (-0.4034734E-02) number of electron 559.9999945 magnetization augmentation part 35.1058659 magnetization free energy = -0.676482766031E+03 energy without entropy= -0.676482766031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.7789120E-04 (-0.1036043E-03) number of electron 559.9999945 magnetization augmentation part 35.1059085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2247 1.2247 free energy = -0.676482843922E+03 energy without entropy= -0.676482843922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1383915E-04 (-0.4940532E-05) number of electron 559.9999945 magnetization augmentation part 35.1070984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 1.0332 2.0300 free energy = -0.676482830083E+03 energy without entropy= -0.676482830083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1109838E-05 (-0.1447578E-05) number of electron 559.9999945 magnetization augmentation part 35.1070984 magnetization free energy = -0.676482828973E+03 energy without entropy= -0.676482828973E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2506 2 -35.2506 3 -34.9007 4 -34.9007 5 -34.8119 6 -34.8119 7 -34.8119 8 -34.8119 9 -38.8971 10 -38.9326 11 -38.8220 12 -38.8220 13 -38.8285 14 -38.8285 15 -38.8285 16 -38.8285 17 -95.0142 18 -95.0142 19 -95.0142 20 -95.0142 21 -94.6930 22 -94.6930 23 -94.6930 24 -94.6930 25 -93.7506 26 -93.7506 27 -93.1982 28 -93.1982 29 -93.0878 30 -93.0878 31 -93.0878 32 -93.0878 33 -74.2761 34 -74.2761 35 -74.2761 36 -74.2761 37 -74.5357 38 -74.5357 39 -74.5357 40 -74.5357 41 -74.4898 42 -74.4898 43 -74.4898 44 -74.4898 45 -74.6920 46 -74.6920 47 -74.6920 48 -74.6920 49 -74.4112 50 -74.4112 51 -74.4112 52 -74.4112 53 -74.3610 54 -74.3610 55 -74.3610 56 -74.3610 57 -74.5991 58 -74.5991 59 -74.5991 60 -74.5991 61 -74.0295 62 -74.0295 63 -74.0295 64 -74.0295 65 -75.0141 66 -75.0141 67 -74.6828 68 -74.6828 69 -74.9183 70 -74.9183 71 -74.9183 72 -74.9183 73 -74.7092 74 -74.7092 75 -74.7092 76 -74.7092 77 -75.2307 78 -75.2307 79 -75.2307 80 -75.2307 81 -74.9319 82 -74.9319 83 -74.9319 84 -74.9319 85 -74.9177 86 -74.9177 87 -38.5163 88 -38.5163 89 -38.9257 90 -38.9257 91 -37.8268 92 -37.8268 93 -38.7626 94 -38.7626 95 -38.0543 96 -38.0544 97 -38.0543 98 -38.0544 99 -38.3923 100 -38.3924 101 -38.3923 102 -38.3924 103 -38.1191 104 -38.1192 105 -38.1191 106 -38.1192 107 -38.3193 108 -38.3194 109 -38.3193 110 -38.3194 111 -38.9227 112 -38.9227 113 -38.9227 114 -38.9227 115 -38.7326 116 -38.7326 117 -38.7326 118 -38.7326 119 -38.4309 120 -38.4309 121 -38.4309 122 -38.4309 123 -38.2376 124 -38.2376 125 -38.2376 126 -38.2376 127 -38.4139 128 -38.4139 129 -38.5513 130 -38.5513 E-fermi : -0.0376 XC(G=0): -8.6727 alpha+bet : -7.9243 Fermi energy: -0.0375906414 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9754 2.00000 2 -27.9754 2.00000 3 -27.6437 2.00000 4 -27.6437 2.00000 5 -27.5494 2.00000 6 -27.5494 2.00000 7 -27.5431 2.00000 8 -27.5430 2.00000 9 -23.4642 2.00000 10 -23.4547 2.00000 11 -23.3960 2.00000 12 -23.3928 2.00000 13 -23.1143 2.00000 14 -23.1087 2.00000 15 -23.0539 2.00000 16 -23.0491 2.00000 17 -19.9913 2.00000 18 -19.9566 2.00000 19 -19.9286 2.00000 20 -19.8885 2.00000 21 -19.7762 2.00000 22 -19.7532 2.00000 23 -19.7282 2.00000 24 -19.7265 2.00000 25 -19.6832 2.00000 26 -19.6565 2.00000 27 -19.6293 2.00000 28 -19.6274 2.00000 29 -19.5526 2.00000 30 -19.5387 2.00000 31 -19.5380 2.00000 32 -19.5337 2.00000 33 -19.5329 2.00000 34 -19.5078 2.00000 35 -19.4855 2.00000 36 -19.4764 2.00000 37 -19.3042 2.00000 38 -19.2711 2.00000 39 -19.2243 2.00000 40 -19.2238 2.00000 41 -19.2149 2.00000 42 -19.2039 2.00000 43 -19.1839 2.00000 44 -19.1809 2.00000 45 -19.1701 2.00000 46 -19.1699 2.00000 47 -19.1156 2.00000 48 -19.1028 2.00000 49 -19.0875 2.00000 50 -19.0492 2.00000 51 -18.9617 2.00000 52 -18.9263 2.00000 53 -18.9230 2.00000 54 -18.9162 2.00000 55 -18.8757 2.00000 56 -18.8617 2.00000 57 -18.8598 2.00000 58 -18.8566 2.00000 59 -18.8204 2.00000 60 -18.7992 2.00000 61 -18.7638 2.00000 62 -18.7385 2.00000 63 -13.4272 2.00000 64 -13.4257 2.00000 65 -12.8696 2.00000 66 -12.8644 2.00000 67 -12.7911 2.00000 68 -12.7884 2.00000 69 -12.7285 2.00000 70 -12.7262 2.00000 71 -11.4884 2.00000 72 -11.4883 2.00000 73 -11.4824 2.00000 74 -11.4800 2.00000 75 -11.4498 2.00000 76 -11.4498 2.00000 77 -11.1820 2.00000 78 -11.1769 2.00000 79 -11.1576 2.00000 80 -11.1521 2.00000 81 -11.1519 2.00000 82 -11.1478 2.00000 83 -11.1283 2.00000 84 -11.1242 2.00000 85 -11.0988 2.00000 86 -11.0953 2.00000 87 -11.0692 2.00000 88 -11.0653 2.00000 89 -11.0463 2.00000 90 -11.0418 2.00000 91 -11.0393 2.00000 92 -11.0392 2.00000 93 -11.0303 2.00000 94 -11.0283 2.00000 95 -9.4811 2.00000 96 -9.3068 2.00000 97 -9.2772 2.00000 98 -9.1019 2.00000 99 -9.0697 2.00000 100 -8.8274 2.00000 101 -8.8211 2.00000 102 -8.6725 2.00000 103 -8.0498 2.00000 104 -7.8877 2.00000 105 -7.8369 2.00000 106 -7.7091 2.00000 107 -7.6770 2.00000 108 -7.6751 2.00000 109 -7.6259 2.00000 110 -7.5902 2.00000 111 -7.5791 2.00000 112 -7.5066 2.00000 113 -7.4728 2.00000 114 -7.4479 2.00000 115 -7.4235 2.00000 116 -7.4119 2.00000 117 -7.3966 2.00000 118 -7.3341 2.00000 119 -7.3213 2.00000 120 -7.2901 2.00000 121 -7.2584 2.00000 122 -7.1796 2.00000 123 -7.1786 2.00000 124 -7.0597 2.00000 125 -7.0229 2.00000 126 -6.9705 2.00000 127 -6.9702 2.00000 128 -6.8534 2.00000 129 -6.7865 2.00000 130 -6.7440 2.00000 131 -6.6476 2.00000 132 -6.6444 2.00000 133 -6.6372 2.00000 134 -6.5930 2.00000 135 -6.5667 2.00000 136 -6.5208 2.00000 137 -6.3763 2.00000 138 -6.3695 2.00000 139 -6.3411 2.00000 140 -6.2393 2.00000 141 -6.2159 2.00000 142 -6.2009 2.00000 143 -6.0924 2.00000 144 -6.0819 2.00000 145 -5.9409 2.00000 146 -5.9405 2.00000 147 -5.7502 2.00000 148 -5.7076 2.00000 149 -5.3459 2.00000 150 -5.3073 2.00000 151 -5.1730 2.00000 152 -5.1501 2.00000 153 -4.9400 2.00000 154 -4.8628 2.00000 155 -4.8591 2.00000 156 -4.8415 2.00000 157 -4.7791 2.00000 158 -4.6725 2.00000 159 -4.6032 2.00000 160 -4.5786 2.00000 161 -4.5669 2.00000 162 -4.5026 2.00000 163 -4.4456 2.00000 164 -4.4131 2.00000 165 -4.3372 2.00000 166 -4.2973 2.00000 167 -4.1423 2.00000 168 -4.1297 2.00000 169 -3.8255 2.00000 170 -3.7534 2.00000 171 -3.7366 2.00000 172 -3.6992 2.00000 173 -3.6468 2.00000 174 -3.6041 2.00000 175 -3.5379 2.00000 176 -3.5011 2.00000 177 -3.4817 2.00000 178 -3.4526 2.00000 179 -3.4204 2.00000 180 -3.3587 2.00000 181 -3.2757 2.00000 182 -3.2624 2.00000 183 -3.2486 2.00000 184 -3.2354 2.00000 185 -3.2088 2.00000 186 -3.1859 2.00000 187 -3.1814 2.00000 188 -3.1390 2.00000 189 -3.1310 2.00000 190 -3.0989 2.00000 191 -3.0647 2.00000 192 -2.9930 2.00000 193 -2.9794 2.00000 194 -2.9692 2.00000 195 -2.9102 2.00000 196 -2.8618 2.00000 197 -2.8319 2.00000 198 -2.8313 2.00000 199 -2.8217 2.00000 200 -2.7556 2.00000 201 -2.7455 2.00000 202 -2.6865 2.00000 203 -2.5822 2.00000 204 -2.5735 2.00000 205 -2.5579 2.00000 206 -2.5296 2.00000 207 -2.5234 2.00000 208 -2.5007 2.00000 209 -2.4042 2.00000 210 -2.3835 2.00000 211 -2.3202 2.00000 212 -2.2779 2.00000 213 -2.2667 2.00000 214 -2.2382 2.00000 215 -2.2210 2.00000 216 -2.2098 2.00000 217 -2.1496 2.00000 218 -2.1304 2.00000 219 -2.0713 2.00000 220 -2.0090 2.00000 221 -1.9725 2.00000 222 -1.9556 2.00000 223 -1.9113 2.00000 224 -1.7624 2.00000 225 -1.7623 2.00000 226 -1.7586 2.00000 227 -1.7326 2.00000 228 -1.6911 2.00000 229 -1.5832 2.00000 230 -1.5724 2.00000 231 -1.5446 2.00000 232 -1.5352 2.00000 233 -1.5002 2.00000 234 -1.4891 2.00000 235 -1.4035 2.00000 236 -1.3807 2.00000 237 -1.3284 2.00000 238 -1.2789 2.00000 239 -1.2614 2.00000 240 -1.2297 2.00000 241 -1.2109 2.00000 242 -1.1919 2.00000 243 -1.1911 2.00000 244 -1.1835 2.00000 245 -1.1409 2.00000 246 -1.0947 2.00000 247 -1.0815 2.00000 248 -1.0580 2.00000 249 -1.0546 2.00000 250 -1.0434 2.00000 251 -1.0378 2.00000 252 -0.9684 2.00000 253 -0.9675 2.00000 254 -0.9592 2.00000 255 -0.9479 2.00000 256 -0.9176 2.00000 257 -0.9071 2.00000 258 -0.8835 2.00000 259 -0.8732 2.00000 260 -0.8653 2.00000 261 -0.8502 2.00000 262 -0.8502 2.00000 263 -0.8360 2.00000 264 -0.8270 2.00000 265 -0.8101 2.00000 266 -0.8039 2.00000 267 -0.7449 2.00000 268 -0.7359 2.00000 269 -0.7124 2.00000 270 -0.7054 2.00000 271 -0.6608 2.00000 272 -0.6491 2.00000 273 -0.6474 2.00000 274 -0.6320 2.00000 275 -0.5689 2.00000 276 -0.5540 2.00000 277 -0.5449 2.00000 278 -0.5405 2.00000 279 -0.3640 2.00000 280 -0.3501 2.00000 281 4.6648 0.00000 282 5.7955 0.00000 283 6.0167 0.00000 284 6.3008 0.00000 285 6.4147 0.00000 286 6.6075 0.00000 287 6.6466 0.00000 288 6.7271 0.00000 289 6.8754 0.00000 290 6.9365 0.00000 291 7.0763 0.00000 292 7.1458 0.00000 293 7.1465 0.00000 294 7.2207 0.00000 295 7.3193 0.00000 296 7.3273 0.00000 297 7.3821 0.00000 298 7.4380 0.00000 299 7.6016 0.00000 300 7.6682 0.00000 301 7.6804 0.00000 302 7.6996 0.00000 303 7.7753 0.00000 304 7.7763 0.00000 305 7.7827 0.00000 306 7.8134 0.00000 307 7.8370 0.00000 308 7.9140 0.00000 309 7.9408 0.00000 310 8.0067 0.00000 311 8.0124 0.00000 312 8.0362 0.00000 313 8.0584 0.00000 314 8.1014 0.00000 315 8.1483 0.00000 316 8.1587 0.00000 317 8.1593 0.00000 318 8.1772 0.00000 319 8.2106 0.00000 320 8.2743 0.00000 321 8.2759 0.00000 322 8.2815 0.00000 323 8.3301 0.00000 324 8.4297 0.00000 325 8.4302 0.00000 326 8.4371 0.00000 327 8.4815 0.00000 328 8.4992 0.00000 329 8.5298 0.00000 330 8.6177 0.00000 331 8.6694 0.00000 332 8.6707 0.00000 333 8.6916 0.00000 334 8.6968 0.00000 335 8.7327 0.00000 336 8.7707 0.00000 337 8.7969 0.00000 338 8.8027 0.00000 339 8.9255 0.00000 340 8.9307 0.00000 341 8.9374 0.00000 342 8.9643 0.00000 343 9.0009 0.00000 344 9.0105 0.00000 345 9.0307 0.00000 346 9.0470 0.00000 347 9.1243 0.00000 348 9.1606 0.00000 349 9.1841 0.00000 350 9.2112 0.00000 351 9.2372 0.00000 352 9.2588 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9754 2.00000 2 -27.9754 2.00000 3 -27.6437 2.00000 4 -27.6437 2.00000 5 -27.5494 2.00000 6 -27.5494 2.00000 7 -27.5430 2.00000 8 -27.5430 2.00000 9 -23.4634 2.00000 10 -23.4556 2.00000 11 -23.3968 2.00000 12 -23.3920 2.00000 13 -23.1148 2.00000 14 -23.1082 2.00000 15 -23.0533 2.00000 16 -23.0496 2.00000 17 -19.9912 2.00000 18 -19.9570 2.00000 19 -19.9281 2.00000 20 -19.8894 2.00000 21 -19.7737 2.00000 22 -19.7523 2.00000 23 -19.7301 2.00000 24 -19.7275 2.00000 25 -19.6833 2.00000 26 -19.6552 2.00000 27 -19.6301 2.00000 28 -19.6294 2.00000 29 -19.5529 2.00000 30 -19.5416 2.00000 31 -19.5365 2.00000 32 -19.5357 2.00000 33 -19.5275 2.00000 34 -19.5093 2.00000 35 -19.4806 2.00000 36 -19.4801 2.00000 37 -19.3014 2.00000 38 -19.2736 2.00000 39 -19.2286 2.00000 40 -19.2200 2.00000 41 -19.2169 2.00000 42 -19.2059 2.00000 43 -19.1847 2.00000 44 -19.1800 2.00000 45 -19.1698 2.00000 46 -19.1678 2.00000 47 -19.1101 2.00000 48 -19.1088 2.00000 49 -19.0799 2.00000 50 -19.0549 2.00000 51 -18.9612 2.00000 52 -18.9263 2.00000 53 -18.9239 2.00000 54 -18.9164 2.00000 55 -18.8763 2.00000 56 -18.8609 2.00000 57 -18.8590 2.00000 58 -18.8568 2.00000 59 -18.8205 2.00000 60 -18.7991 2.00000 61 -18.7638 2.00000 62 -18.7387 2.00000 63 -13.4265 2.00000 64 -13.4264 2.00000 65 -12.8674 2.00000 66 -12.8667 2.00000 67 -12.7900 2.00000 68 -12.7895 2.00000 69 -12.7274 2.00000 70 -12.7269 2.00000 71 -11.4887 2.00000 72 -11.4883 2.00000 73 -11.4816 2.00000 74 -11.4807 2.00000 75 -11.4499 2.00000 76 -11.4497 2.00000 77 -11.1799 2.00000 78 -11.1797 2.00000 79 -11.1577 2.00000 80 -11.1575 2.00000 81 -11.1462 2.00000 82 -11.1461 2.00000 83 -11.1276 2.00000 84 -11.1273 2.00000 85 -11.0966 2.00000 86 -11.0966 2.00000 87 -11.0673 2.00000 88 -11.0672 2.00000 89 -11.0445 2.00000 90 -11.0441 2.00000 91 -11.0395 2.00000 92 -11.0393 2.00000 93 -11.0292 2.00000 94 -11.0292 2.00000 95 -9.4717 2.00000 96 -9.3303 2.00000 97 -9.2627 2.00000 98 -9.1343 2.00000 99 -9.0118 2.00000 100 -8.8807 2.00000 101 -8.7916 2.00000 102 -8.6766 2.00000 103 -8.0367 2.00000 104 -7.9151 2.00000 105 -7.8385 2.00000 106 -7.6907 2.00000 107 -7.6810 2.00000 108 -7.6664 2.00000 109 -7.6199 2.00000 110 -7.6154 2.00000 111 -7.5479 2.00000 112 -7.5361 2.00000 113 -7.4594 2.00000 114 -7.4307 2.00000 115 -7.4175 2.00000 116 -7.4089 2.00000 117 -7.3747 2.00000 118 -7.3675 2.00000 119 -7.3103 2.00000 120 -7.3014 2.00000 121 -7.2443 2.00000 122 -7.1953 2.00000 123 -7.1530 2.00000 124 -7.0809 2.00000 125 -7.0127 2.00000 126 -6.9951 2.00000 127 -6.9728 2.00000 128 -6.9325 2.00000 129 -6.7349 2.00000 130 -6.7159 2.00000 131 -6.6818 2.00000 132 -6.6430 2.00000 133 -6.6098 2.00000 134 -6.5758 2.00000 135 -6.5533 2.00000 136 -6.5195 2.00000 137 -6.4208 2.00000 138 -6.3513 2.00000 139 -6.3428 2.00000 140 -6.2355 2.00000 141 -6.2256 2.00000 142 -6.2007 2.00000 143 -6.0867 2.00000 144 -6.0846 2.00000 145 -5.9484 2.00000 146 -5.9311 2.00000 147 -5.7408 2.00000 148 -5.7173 2.00000 149 -5.3344 2.00000 150 -5.3147 2.00000 151 -5.1952 2.00000 152 -5.1458 2.00000 153 -4.9093 2.00000 154 -4.8942 2.00000 155 -4.8536 2.00000 156 -4.7946 2.00000 157 -4.7637 2.00000 158 -4.7232 2.00000 159 -4.5918 2.00000 160 -4.5761 2.00000 161 -4.5432 2.00000 162 -4.5259 2.00000 163 -4.4343 2.00000 164 -4.4246 2.00000 165 -4.3263 2.00000 166 -4.3256 2.00000 167 -4.1513 2.00000 168 -4.1247 2.00000 169 -3.8357 2.00000 170 -3.7681 2.00000 171 -3.7154 2.00000 172 -3.6958 2.00000 173 -3.6376 2.00000 174 -3.6085 2.00000 175 -3.5604 2.00000 176 -3.5241 2.00000 177 -3.4672 2.00000 178 -3.4556 2.00000 179 -3.4095 2.00000 180 -3.3826 2.00000 181 -3.2681 2.00000 182 -3.2542 2.00000 183 -3.2315 2.00000 184 -3.2281 2.00000 185 -3.1885 2.00000 186 -3.1755 2.00000 187 -3.1697 2.00000 188 -3.1684 2.00000 189 -3.1312 2.00000 190 -3.0988 2.00000 191 -3.0678 2.00000 192 -2.9870 2.00000 193 -2.9799 2.00000 194 -2.9501 2.00000 195 -2.9234 2.00000 196 -2.8920 2.00000 197 -2.8721 2.00000 198 -2.8269 2.00000 199 -2.7983 2.00000 200 -2.7381 2.00000 201 -2.7114 2.00000 202 -2.7009 2.00000 203 -2.5769 2.00000 204 -2.5639 2.00000 205 -2.5505 2.00000 206 -2.5371 2.00000 207 -2.5214 2.00000 208 -2.5058 2.00000 209 -2.4155 2.00000 210 -2.3793 2.00000 211 -2.3039 2.00000 212 -2.3020 2.00000 213 -2.2472 2.00000 214 -2.2411 2.00000 215 -2.2097 2.00000 216 -2.2010 2.00000 217 -2.1571 2.00000 218 -2.1257 2.00000 219 -2.1206 2.00000 220 -1.9943 2.00000 221 -1.9838 2.00000 222 -1.9487 2.00000 223 -1.8968 2.00000 224 -1.7725 2.00000 225 -1.7700 2.00000 226 -1.7578 2.00000 227 -1.7189 2.00000 228 -1.7101 2.00000 229 -1.5774 2.00000 230 -1.5757 2.00000 231 -1.5327 2.00000 232 -1.5287 2.00000 233 -1.5103 2.00000 234 -1.4573 2.00000 235 -1.4030 2.00000 236 -1.3955 2.00000 237 -1.3303 2.00000 238 -1.2786 2.00000 239 -1.2742 2.00000 240 -1.2213 2.00000 241 -1.2181 2.00000 242 -1.1928 2.00000 243 -1.1845 2.00000 244 -1.1667 2.00000 245 -1.1309 2.00000 246 -1.1124 2.00000 247 -1.1015 2.00000 248 -1.0792 2.00000 249 -1.0457 2.00000 250 -1.0169 2.00000 251 -1.0163 2.00000 252 -1.0063 2.00000 253 -0.9830 2.00000 254 -0.9610 2.00000 255 -0.9320 2.00000 256 -0.9276 2.00000 257 -0.9190 2.00000 258 -0.8965 2.00000 259 -0.8832 2.00000 260 -0.8567 2.00000 261 -0.8543 2.00000 262 -0.8257 2.00000 263 -0.8174 2.00000 264 -0.7994 2.00000 265 -0.7908 2.00000 266 -0.7786 2.00000 267 -0.7719 2.00000 268 -0.7473 2.00000 269 -0.7211 2.00000 270 -0.7182 2.00000 271 -0.6844 2.00000 272 -0.6536 2.00000 273 -0.6528 2.00000 274 -0.6234 2.00000 275 -0.5757 2.00000 276 -0.5624 2.00000 277 -0.5564 2.00000 278 -0.4908 2.00000 279 -0.3724 2.00000 280 -0.3616 2.00000 281 5.0191 0.00000 282 5.1854 0.00000 283 6.1138 0.00000 284 6.2022 0.00000 285 6.4362 0.00000 286 6.6235 0.00000 287 6.6528 0.00000 288 6.7817 0.00000 289 6.9271 0.00000 290 7.0317 0.00000 291 7.1227 0.00000 292 7.2155 0.00000 293 7.2850 0.00000 294 7.3033 0.00000 295 7.3189 0.00000 296 7.3727 0.00000 297 7.3956 0.00000 298 7.5086 0.00000 299 7.5666 0.00000 300 7.5690 0.00000 301 7.6379 0.00000 302 7.6463 0.00000 303 7.7207 0.00000 304 7.7677 0.00000 305 7.7920 0.00000 306 7.7957 0.00000 307 7.8853 0.00000 308 7.9161 0.00000 309 7.9192 0.00000 310 7.9574 0.00000 311 7.9615 0.00000 312 8.0044 0.00000 313 8.0514 0.00000 314 8.0567 0.00000 315 8.0834 0.00000 316 8.1054 0.00000 317 8.1478 0.00000 318 8.2022 0.00000 319 8.2215 0.00000 320 8.2515 0.00000 321 8.3147 0.00000 322 8.3328 0.00000 323 8.3622 0.00000 324 8.4038 0.00000 325 8.4414 0.00000 326 8.4613 0.00000 327 8.4933 0.00000 328 8.4952 0.00000 329 8.5362 0.00000 330 8.5435 0.00000 331 8.5744 0.00000 332 8.6511 0.00000 333 8.6525 0.00000 334 8.7102 0.00000 335 8.7285 0.00000 336 8.7963 0.00000 337 8.8030 0.00000 338 8.8513 0.00000 339 8.8683 0.00000 340 8.9396 0.00000 341 8.9505 0.00000 342 8.9823 0.00000 343 8.9931 0.00000 344 9.0245 0.00000 345 9.0252 0.00000 346 9.0413 0.00000 347 9.1429 0.00000 348 9.1799 0.00000 349 9.1984 0.00000 350 9.2129 0.00000 351 9.2277 0.00000 352 9.2522 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9754 2.00000 2 -27.9754 2.00000 3 -27.6437 2.00000 4 -27.6437 2.00000 5 -27.5494 2.00000 6 -27.5494 2.00000 7 -27.5431 2.00000 8 -27.5430 2.00000 9 -23.4626 2.00000 10 -23.4564 2.00000 11 -23.3977 2.00000 12 -23.3911 2.00000 13 -23.1154 2.00000 14 -23.1077 2.00000 15 -23.0528 2.00000 16 -23.0502 2.00000 17 -19.9918 2.00000 18 -19.9563 2.00000 19 -19.9283 2.00000 20 -19.8890 2.00000 21 -19.7713 2.00000 22 -19.7527 2.00000 23 -19.7313 2.00000 24 -19.7290 2.00000 25 -19.6838 2.00000 26 -19.6538 2.00000 27 -19.6321 2.00000 28 -19.6298 2.00000 29 -19.5527 2.00000 30 -19.5422 2.00000 31 -19.5415 2.00000 32 -19.5306 2.00000 33 -19.5247 2.00000 34 -19.5116 2.00000 35 -19.4805 2.00000 36 -19.4799 2.00000 37 -19.2975 2.00000 38 -19.2760 2.00000 39 -19.2342 2.00000 40 -19.2215 2.00000 41 -19.2138 2.00000 42 -19.2073 2.00000 43 -19.1870 2.00000 44 -19.1751 2.00000 45 -19.1707 2.00000 46 -19.1677 2.00000 47 -19.1136 2.00000 48 -19.1012 2.00000 49 -19.0753 2.00000 50 -19.0619 2.00000 51 -18.9617 2.00000 52 -18.9255 2.00000 53 -18.9240 2.00000 54 -18.9172 2.00000 55 -18.8770 2.00000 56 -18.8598 2.00000 57 -18.8583 2.00000 58 -18.8574 2.00000 59 -18.8206 2.00000 60 -18.7990 2.00000 61 -18.7640 2.00000 62 -18.7388 2.00000 63 -13.4272 2.00000 64 -13.4257 2.00000 65 -12.8693 2.00000 66 -12.8649 2.00000 67 -12.7904 2.00000 68 -12.7887 2.00000 69 -12.7288 2.00000 70 -12.7256 2.00000 71 -11.4890 2.00000 72 -11.4881 2.00000 73 -11.4815 2.00000 74 -11.4809 2.00000 75 -11.4499 2.00000 76 -11.4497 2.00000 77 -11.1818 2.00000 78 -11.1771 2.00000 79 -11.1572 2.00000 80 -11.1530 2.00000 81 -11.1526 2.00000 82 -11.1472 2.00000 83 -11.1292 2.00000 84 -11.1236 2.00000 85 -11.0984 2.00000 86 -11.0963 2.00000 87 -11.0695 2.00000 88 -11.0650 2.00000 89 -11.0467 2.00000 90 -11.0412 2.00000 91 -11.0401 2.00000 92 -11.0387 2.00000 93 -11.0303 2.00000 94 -11.0284 2.00000 95 -9.4815 2.00000 96 -9.3000 2.00000 97 -9.2672 2.00000 98 -9.1188 2.00000 99 -9.0418 2.00000 100 -8.8659 2.00000 101 -8.8566 2.00000 102 -8.6213 2.00000 103 -8.0415 2.00000 104 -7.9023 2.00000 105 -7.8444 2.00000 106 -7.7219 2.00000 107 -7.6706 2.00000 108 -7.6687 2.00000 109 -7.6217 2.00000 110 -7.6019 2.00000 111 -7.5958 2.00000 112 -7.4690 2.00000 113 -7.4492 2.00000 114 -7.4432 2.00000 115 -7.4251 2.00000 116 -7.4032 2.00000 117 -7.3858 2.00000 118 -7.3434 2.00000 119 -7.3001 2.00000 120 -7.2904 2.00000 121 -7.2426 2.00000 122 -7.2296 2.00000 123 -7.1928 2.00000 124 -7.0841 2.00000 125 -7.0146 2.00000 126 -6.9739 2.00000 127 -6.9621 2.00000 128 -6.8879 2.00000 129 -6.8122 2.00000 130 -6.7518 2.00000 131 -6.6380 2.00000 132 -6.6306 2.00000 133 -6.6032 2.00000 134 -6.5655 2.00000 135 -6.5388 2.00000 136 -6.5322 2.00000 137 -6.4212 2.00000 138 -6.3633 2.00000 139 -6.3491 2.00000 140 -6.2319 2.00000 141 -6.2229 2.00000 142 -6.1937 2.00000 143 -6.0965 2.00000 144 -6.0783 2.00000 145 -5.9584 2.00000 146 -5.9186 2.00000 147 -5.7317 2.00000 148 -5.7271 2.00000 149 -5.3625 2.00000 150 -5.2666 2.00000 151 -5.2181 2.00000 152 -5.1418 2.00000 153 -4.9349 2.00000 154 -4.8984 2.00000 155 -4.8100 2.00000 156 -4.7968 2.00000 157 -4.7775 2.00000 158 -4.6800 2.00000 159 -4.6447 2.00000 160 -4.5650 2.00000 161 -4.5260 2.00000 162 -4.5155 2.00000 163 -4.5036 2.00000 164 -4.3664 2.00000 165 -4.3430 2.00000 166 -4.3324 2.00000 167 -4.1565 2.00000 168 -4.1196 2.00000 169 -3.8507 2.00000 170 -3.7436 2.00000 171 -3.7371 2.00000 172 -3.6892 2.00000 173 -3.6373 2.00000 174 -3.6309 2.00000 175 -3.5247 2.00000 176 -3.5069 2.00000 177 -3.4995 2.00000 178 -3.4230 2.00000 179 -3.4093 2.00000 180 -3.4064 2.00000 181 -3.2928 2.00000 182 -3.2688 2.00000 183 -3.2326 2.00000 184 -3.2212 2.00000 185 -3.1966 2.00000 186 -3.1719 2.00000 187 -3.1645 2.00000 188 -3.1549 2.00000 189 -3.1044 2.00000 190 -3.0963 2.00000 191 -3.0756 2.00000 192 -3.0105 2.00000 193 -2.9952 2.00000 194 -2.9372 2.00000 195 -2.9114 2.00000 196 -2.8830 2.00000 197 -2.8604 2.00000 198 -2.8150 2.00000 199 -2.7875 2.00000 200 -2.7333 2.00000 201 -2.7307 2.00000 202 -2.6804 2.00000 203 -2.5806 2.00000 204 -2.5732 2.00000 205 -2.5574 2.00000 206 -2.5434 2.00000 207 -2.5277 2.00000 208 -2.4887 2.00000 209 -2.4270 2.00000 210 -2.3777 2.00000 211 -2.3250 2.00000 212 -2.2683 2.00000 213 -2.2554 2.00000 214 -2.2457 2.00000 215 -2.2002 2.00000 216 -2.1978 2.00000 217 -2.1919 2.00000 218 -2.1141 2.00000 219 -2.0614 2.00000 220 -2.0224 2.00000 221 -1.9683 2.00000 222 -1.9588 2.00000 223 -1.9138 2.00000 224 -1.7850 2.00000 225 -1.7613 2.00000 226 -1.7570 2.00000 227 -1.7565 2.00000 228 -1.6943 2.00000 229 -1.5839 2.00000 230 -1.5606 2.00000 231 -1.5363 2.00000 232 -1.5162 2.00000 233 -1.5159 2.00000 234 -1.4516 2.00000 235 -1.4023 2.00000 236 -1.3902 2.00000 237 -1.3416 2.00000 238 -1.2740 2.00000 239 -1.2671 2.00000 240 -1.2543 2.00000 241 -1.2300 2.00000 242 -1.1968 2.00000 243 -1.1756 2.00000 244 -1.1702 2.00000 245 -1.1313 2.00000 246 -1.1098 2.00000 247 -1.0722 2.00000 248 -1.0643 2.00000 249 -1.0602 2.00000 250 -1.0389 2.00000 251 -1.0101 2.00000 252 -1.0011 2.00000 253 -0.9630 2.00000 254 -0.9586 2.00000 255 -0.9520 2.00000 256 -0.9126 2.00000 257 -0.9077 2.00000 258 -0.8887 2.00000 259 -0.8806 2.00000 260 -0.8776 2.00000 261 -0.8732 2.00000 262 -0.8435 2.00000 263 -0.8337 2.00000 264 -0.8022 2.00000 265 -0.7834 2.00000 266 -0.7753 2.00000 267 -0.7699 2.00000 268 -0.7202 2.00000 269 -0.7114 2.00000 270 -0.7011 2.00000 271 -0.6814 2.00000 272 -0.6811 2.00000 273 -0.6550 2.00000 274 -0.6224 2.00000 275 -0.5868 2.00000 276 -0.5622 2.00000 277 -0.5561 2.00000 278 -0.4957 2.00000 279 -0.3689 2.00000 280 -0.3540 2.00000 281 5.2030 0.00000 282 5.4098 0.00000 283 5.4504 0.00000 284 5.9910 0.00000 285 6.5620 0.00000 286 6.6615 0.00000 287 6.8763 0.00000 288 6.9428 0.00000 289 6.9746 0.00000 290 7.1001 0.00000 291 7.1361 0.00000 292 7.1557 0.00000 293 7.2844 0.00000 294 7.3638 0.00000 295 7.3802 0.00000 296 7.3839 0.00000 297 7.4026 0.00000 298 7.4496 0.00000 299 7.4576 0.00000 300 7.5500 0.00000 301 7.5904 0.00000 302 7.7425 0.00000 303 7.7471 0.00000 304 7.7690 0.00000 305 7.8053 0.00000 306 7.8386 0.00000 307 7.8624 0.00000 308 7.9069 0.00000 309 7.9110 0.00000 310 7.9456 0.00000 311 7.9858 0.00000 312 8.0000 0.00000 313 8.0350 0.00000 314 8.0549 0.00000 315 8.0812 0.00000 316 8.0853 0.00000 317 8.1391 0.00000 318 8.1442 0.00000 319 8.1805 0.00000 320 8.2442 0.00000 321 8.2532 0.00000 322 8.2651 0.00000 323 8.4033 0.00000 324 8.4073 0.00000 325 8.4331 0.00000 326 8.4677 0.00000 327 8.4955 0.00000 328 8.5100 0.00000 329 8.5719 0.00000 330 8.5882 0.00000 331 8.6372 0.00000 332 8.6975 0.00000 333 8.7015 0.00000 334 8.7374 0.00000 335 8.7465 0.00000 336 8.7790 0.00000 337 8.7972 0.00000 338 8.8015 0.00000 339 8.8276 0.00000 340 8.8419 0.00000 341 8.9076 0.00000 342 8.9119 0.00000 343 8.9340 0.00000 344 9.0285 0.00000 345 9.0581 0.00000 346 9.0644 0.00000 347 9.0690 0.00000 348 9.1041 0.00000 349 9.1453 0.00000 350 9.1973 0.00000 351 9.2436 0.00000 352 9.2447 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9754 2.00000 2 -27.9754 2.00000 3 -27.6437 2.00000 4 -27.6437 2.00000 5 -27.5494 2.00000 6 -27.5494 2.00000 7 -27.5431 2.00000 8 -27.5430 2.00000 9 -23.4639 2.00000 10 -23.4544 2.00000 11 -23.3958 2.00000 12 -23.3927 2.00000 13 -23.1146 2.00000 14 -23.1090 2.00000 15 -23.0540 2.00000 16 -23.0492 2.00000 17 -19.9995 2.00000 18 -19.9671 2.00000 19 -19.9214 2.00000 20 -19.8780 2.00000 21 -19.7695 2.00000 22 -19.7618 2.00000 23 -19.7250 2.00000 24 -19.7242 2.00000 25 -19.6763 2.00000 26 -19.6622 2.00000 27 -19.6292 2.00000 28 -19.6262 2.00000 29 -19.5579 2.00000 30 -19.5567 2.00000 31 -19.5367 2.00000 32 -19.5366 2.00000 33 -19.5277 2.00000 34 -19.4880 2.00000 35 -19.4844 2.00000 36 -19.4780 2.00000 37 -19.2998 2.00000 38 -19.2700 2.00000 39 -19.2241 2.00000 40 -19.2238 2.00000 41 -19.2136 2.00000 42 -19.2046 2.00000 43 -19.1861 2.00000 44 -19.1829 2.00000 45 -19.1693 2.00000 46 -19.1590 2.00000 47 -19.1108 2.00000 48 -19.1040 2.00000 49 -19.0949 2.00000 50 -19.0539 2.00000 51 -18.9606 2.00000 52 -18.9289 2.00000 53 -18.9243 2.00000 54 -18.9190 2.00000 55 -18.8759 2.00000 56 -18.8615 2.00000 57 -18.8606 2.00000 58 -18.8602 2.00000 59 -18.8197 2.00000 60 -18.7982 2.00000 61 -18.7638 2.00000 62 -18.7386 2.00000 63 -13.4295 2.00000 64 -13.4290 2.00000 65 -12.8717 2.00000 66 -12.8668 2.00000 67 -12.7812 2.00000 68 -12.7804 2.00000 69 -12.7291 2.00000 70 -12.7249 2.00000 71 -11.4895 2.00000 72 -11.4888 2.00000 73 -11.4824 2.00000 74 -11.4805 2.00000 75 -11.4535 2.00000 76 -11.4529 2.00000 77 -11.1821 2.00000 78 -11.1770 2.00000 79 -11.1581 2.00000 80 -11.1524 2.00000 81 -11.1516 2.00000 82 -11.1477 2.00000 83 -11.1300 2.00000 84 -11.1249 2.00000 85 -11.0987 2.00000 86 -11.0952 2.00000 87 -11.0694 2.00000 88 -11.0649 2.00000 89 -11.0454 2.00000 90 -11.0420 2.00000 91 -11.0409 2.00000 92 -11.0393 2.00000 93 -11.0306 2.00000 94 -11.0278 2.00000 95 -9.4404 2.00000 96 -9.2506 2.00000 97 -9.2334 2.00000 98 -9.1017 2.00000 99 -9.0501 2.00000 100 -8.8988 2.00000 101 -8.8929 2.00000 102 -8.7341 2.00000 103 -8.0120 2.00000 104 -7.9383 2.00000 105 -7.8957 2.00000 106 -7.7057 2.00000 107 -7.7004 2.00000 108 -7.6598 2.00000 109 -7.6233 2.00000 110 -7.5864 2.00000 111 -7.5749 2.00000 112 -7.4938 2.00000 113 -7.4781 2.00000 114 -7.4430 2.00000 115 -7.4312 2.00000 116 -7.4151 2.00000 117 -7.3764 2.00000 118 -7.3292 2.00000 119 -7.3024 2.00000 120 -7.2937 2.00000 121 -7.2677 2.00000 122 -7.1827 2.00000 123 -7.1499 2.00000 124 -7.0815 2.00000 125 -7.0438 2.00000 126 -6.9401 2.00000 127 -6.9093 2.00000 128 -6.8919 2.00000 129 -6.7491 2.00000 130 -6.7162 2.00000 131 -6.6864 2.00000 132 -6.6475 2.00000 133 -6.5875 2.00000 134 -6.5805 2.00000 135 -6.5529 2.00000 136 -6.5117 2.00000 137 -6.3971 2.00000 138 -6.3419 2.00000 139 -6.2855 2.00000 140 -6.2769 2.00000 141 -6.2679 2.00000 142 -6.1597 2.00000 143 -6.1330 2.00000 144 -6.1297 2.00000 145 -5.9487 2.00000 146 -5.9294 2.00000 147 -5.7455 2.00000 148 -5.7041 2.00000 149 -5.3532 2.00000 150 -5.2783 2.00000 151 -5.1524 2.00000 152 -5.1288 2.00000 153 -4.9745 2.00000 154 -4.8803 2.00000 155 -4.8219 2.00000 156 -4.8189 2.00000 157 -4.8017 2.00000 158 -4.6614 2.00000 159 -4.6287 2.00000 160 -4.5904 2.00000 161 -4.5631 2.00000 162 -4.5393 2.00000 163 -4.4603 2.00000 164 -4.3619 2.00000 165 -4.3141 2.00000 166 -4.2786 2.00000 167 -4.2326 2.00000 168 -4.2057 2.00000 169 -3.8155 2.00000 170 -3.8069 2.00000 171 -3.7691 2.00000 172 -3.6543 2.00000 173 -3.6038 2.00000 174 -3.5689 2.00000 175 -3.5004 2.00000 176 -3.4659 2.00000 177 -3.4058 2.00000 178 -3.3595 2.00000 179 -3.3537 2.00000 180 -3.3123 2.00000 181 -3.3041 2.00000 182 -3.2627 2.00000 183 -3.2097 2.00000 184 -3.2059 2.00000 185 -3.1892 2.00000 186 -3.1865 2.00000 187 -3.1492 2.00000 188 -3.1445 2.00000 189 -3.1239 2.00000 190 -3.1101 2.00000 191 -3.0744 2.00000 192 -3.0527 2.00000 193 -3.0375 2.00000 194 -2.9711 2.00000 195 -2.9434 2.00000 196 -2.9163 2.00000 197 -2.8929 2.00000 198 -2.8679 2.00000 199 -2.8074 2.00000 200 -2.7745 2.00000 201 -2.7413 2.00000 202 -2.6646 2.00000 203 -2.6312 2.00000 204 -2.6125 2.00000 205 -2.6105 2.00000 206 -2.6021 2.00000 207 -2.5335 2.00000 208 -2.5214 2.00000 209 -2.3992 2.00000 210 -2.3862 2.00000 211 -2.3181 2.00000 212 -2.2946 2.00000 213 -2.2387 2.00000 214 -2.2321 2.00000 215 -2.1975 2.00000 216 -2.1889 2.00000 217 -2.1436 2.00000 218 -2.0285 2.00000 219 -2.0037 2.00000 220 -2.0022 2.00000 221 -1.9621 2.00000 222 -1.9484 2.00000 223 -1.8749 2.00000 224 -1.7868 2.00000 225 -1.7505 2.00000 226 -1.7461 2.00000 227 -1.7376 2.00000 228 -1.7306 2.00000 229 -1.5576 2.00000 230 -1.5520 2.00000 231 -1.5337 2.00000 232 -1.5284 2.00000 233 -1.5119 2.00000 234 -1.4761 2.00000 235 -1.4273 2.00000 236 -1.4027 2.00000 237 -1.3300 2.00000 238 -1.3041 2.00000 239 -1.2712 2.00000 240 -1.2307 2.00000 241 -1.2021 2.00000 242 -1.1891 2.00000 243 -1.1759 2.00000 244 -1.1704 2.00000 245 -1.1437 2.00000 246 -1.1047 2.00000 247 -1.0809 2.00000 248 -1.0634 2.00000 249 -1.0383 2.00000 250 -1.0351 2.00000 251 -0.9996 2.00000 252 -0.9931 2.00000 253 -0.9675 2.00000 254 -0.9511 2.00000 255 -0.9388 2.00000 256 -0.9239 2.00000 257 -0.9110 2.00000 258 -0.9044 2.00000 259 -0.8961 2.00000 260 -0.8892 2.00000 261 -0.8621 2.00000 262 -0.8590 2.00000 263 -0.8453 2.00000 264 -0.8245 2.00000 265 -0.8037 2.00000 266 -0.7978 2.00000 267 -0.7544 2.00000 268 -0.7535 2.00000 269 -0.7362 2.00000 270 -0.7163 2.00000 271 -0.7102 2.00000 272 -0.6547 2.00000 273 -0.6534 2.00000 274 -0.6442 2.00000 275 -0.5725 2.00000 276 -0.5713 2.00000 277 -0.5516 2.00000 278 -0.5384 2.00000 279 -0.3676 2.00000 280 -0.3418 2.00000 281 5.2399 0.00000 282 5.4694 0.00000 283 6.2321 0.00000 284 6.2361 0.00000 285 6.3609 0.00000 286 6.4519 0.00000 287 6.5906 0.00000 288 6.7965 0.00000 289 6.8031 0.00000 290 6.8832 0.00000 291 7.0367 0.00000 292 7.0707 0.00000 293 7.1260 0.00000 294 7.1570 0.00000 295 7.2754 0.00000 296 7.3388 0.00000 297 7.3394 0.00000 298 7.3515 0.00000 299 7.3763 0.00000 300 7.6162 0.00000 301 7.6171 0.00000 302 7.6343 0.00000 303 7.7313 0.00000 304 7.7771 0.00000 305 7.7825 0.00000 306 7.8284 0.00000 307 7.8690 0.00000 308 7.9383 0.00000 309 7.9588 0.00000 310 8.0408 0.00000 311 8.0426 0.00000 312 8.0681 0.00000 313 8.0770 0.00000 314 8.0874 0.00000 315 8.1268 0.00000 316 8.1987 0.00000 317 8.2253 0.00000 318 8.2452 0.00000 319 8.2522 0.00000 320 8.2882 0.00000 321 8.3397 0.00000 322 8.4019 0.00000 323 8.4116 0.00000 324 8.4209 0.00000 325 8.4906 0.00000 326 8.5141 0.00000 327 8.5345 0.00000 328 8.5658 0.00000 329 8.5670 0.00000 330 8.5805 0.00000 331 8.6005 0.00000 332 8.7525 0.00000 333 8.7572 0.00000 334 8.7633 0.00000 335 8.7955 0.00000 336 8.8003 0.00000 337 8.8297 0.00000 338 8.8800 0.00000 339 8.8944 0.00000 340 8.9108 0.00000 341 8.9140 0.00000 342 8.9377 0.00000 343 8.9841 0.00000 344 8.9870 0.00000 345 9.0786 0.00000 346 9.0838 0.00000 347 9.1056 0.00000 348 9.1230 0.00000 349 9.1242 0.00000 350 9.1303 0.00000 351 9.2345 0.00000 352 9.2854 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9754 2.00000 2 -27.9754 2.00000 3 -27.6437 2.00000 4 -27.6437 2.00000 5 -27.5494 2.00000 6 -27.5494 2.00000 7 -27.5430 2.00000 8 -27.5430 2.00000 9 -23.4631 2.00000 10 -23.4553 2.00000 11 -23.3967 2.00000 12 -23.3918 2.00000 13 -23.1152 2.00000 14 -23.1085 2.00000 15 -23.0535 2.00000 16 -23.0498 2.00000 17 -19.9994 2.00000 18 -19.9674 2.00000 19 -19.9214 2.00000 20 -19.8786 2.00000 21 -19.7671 2.00000 22 -19.7606 2.00000 23 -19.7272 2.00000 24 -19.7262 2.00000 25 -19.6745 2.00000 26 -19.6627 2.00000 27 -19.6296 2.00000 28 -19.6281 2.00000 29 -19.5597 2.00000 30 -19.5545 2.00000 31 -19.5382 2.00000 32 -19.5370 2.00000 33 -19.5249 2.00000 34 -19.4931 2.00000 35 -19.4814 2.00000 36 -19.4769 2.00000 37 -19.2963 2.00000 38 -19.2732 2.00000 39 -19.2285 2.00000 40 -19.2192 2.00000 41 -19.2156 2.00000 42 -19.2060 2.00000 43 -19.1859 2.00000 44 -19.1830 2.00000 45 -19.1687 2.00000 46 -19.1600 2.00000 47 -19.1090 2.00000 48 -19.1058 2.00000 49 -19.0864 2.00000 50 -19.0596 2.00000 51 -18.9619 2.00000 52 -18.9290 2.00000 53 -18.9234 2.00000 54 -18.9193 2.00000 55 -18.8765 2.00000 56 -18.8613 2.00000 57 -18.8611 2.00000 58 -18.8589 2.00000 59 -18.8199 2.00000 60 -18.7983 2.00000 61 -18.7638 2.00000 62 -18.7388 2.00000 63 -13.4294 2.00000 64 -13.4291 2.00000 65 -12.8695 2.00000 66 -12.8691 2.00000 67 -12.7811 2.00000 68 -12.7805 2.00000 69 -12.7269 2.00000 70 -12.7268 2.00000 71 -11.4895 2.00000 72 -11.4891 2.00000 73 -11.4818 2.00000 74 -11.4810 2.00000 75 -11.4534 2.00000 76 -11.4531 2.00000 77 -11.1799 2.00000 78 -11.1799 2.00000 79 -11.1578 2.00000 80 -11.1574 2.00000 81 -11.1464 2.00000 82 -11.1462 2.00000 83 -11.1289 2.00000 84 -11.1286 2.00000 85 -11.0966 2.00000 86 -11.0965 2.00000 87 -11.0672 2.00000 88 -11.0670 2.00000 89 -11.0439 2.00000 90 -11.0436 2.00000 91 -11.0404 2.00000 92 -11.0402 2.00000 93 -11.0291 2.00000 94 -11.0290 2.00000 95 -9.4410 2.00000 96 -9.2495 2.00000 97 -9.2310 2.00000 98 -9.0947 2.00000 99 -9.0529 2.00000 100 -8.9094 2.00000 101 -8.8938 2.00000 102 -8.7296 2.00000 103 -8.0105 2.00000 104 -7.9412 2.00000 105 -7.8935 2.00000 106 -7.7097 2.00000 107 -7.7048 2.00000 108 -7.6420 2.00000 109 -7.6268 2.00000 110 -7.5855 2.00000 111 -7.5605 2.00000 112 -7.5508 2.00000 113 -7.4915 2.00000 114 -7.4329 2.00000 115 -7.4102 2.00000 116 -7.3779 2.00000 117 -7.3675 2.00000 118 -7.3533 2.00000 119 -7.2934 2.00000 120 -7.2795 2.00000 121 -7.2692 2.00000 122 -7.1883 2.00000 123 -7.1639 2.00000 124 -7.0813 2.00000 125 -7.0599 2.00000 126 -6.9313 2.00000 127 -6.8964 2.00000 128 -6.8894 2.00000 129 -6.7583 2.00000 130 -6.7329 2.00000 131 -6.6894 2.00000 132 -6.6723 2.00000 133 -6.5768 2.00000 134 -6.5493 2.00000 135 -6.5488 2.00000 136 -6.5414 2.00000 137 -6.3798 2.00000 138 -6.3045 2.00000 139 -6.3028 2.00000 140 -6.2914 2.00000 141 -6.2645 2.00000 142 -6.1516 2.00000 143 -6.1463 2.00000 144 -6.1329 2.00000 145 -5.9433 2.00000 146 -5.9331 2.00000 147 -5.7334 2.00000 148 -5.7173 2.00000 149 -5.3279 2.00000 150 -5.2887 2.00000 151 -5.1569 2.00000 152 -5.1501 2.00000 153 -4.9290 2.00000 154 -4.9256 2.00000 155 -4.8357 2.00000 156 -4.8022 2.00000 157 -4.7503 2.00000 158 -4.7242 2.00000 159 -4.5948 2.00000 160 -4.5763 2.00000 161 -4.5748 2.00000 162 -4.5490 2.00000 163 -4.4241 2.00000 164 -4.4146 2.00000 165 -4.3136 2.00000 166 -4.2853 2.00000 167 -4.2368 2.00000 168 -4.2006 2.00000 169 -3.8212 2.00000 170 -3.8101 2.00000 171 -3.7609 2.00000 172 -3.6403 2.00000 173 -3.5917 2.00000 174 -3.5906 2.00000 175 -3.5119 2.00000 176 -3.4510 2.00000 177 -3.3868 2.00000 178 -3.3494 2.00000 179 -3.3492 2.00000 180 -3.3404 2.00000 181 -3.3198 2.00000 182 -3.2486 2.00000 183 -3.2265 2.00000 184 -3.2129 2.00000 185 -3.1940 2.00000 186 -3.1753 2.00000 187 -3.1637 2.00000 188 -3.1272 2.00000 189 -3.1153 2.00000 190 -3.0989 2.00000 191 -3.0722 2.00000 192 -3.0529 2.00000 193 -3.0404 2.00000 194 -2.9512 2.00000 195 -2.9397 2.00000 196 -2.9179 2.00000 197 -2.8777 2.00000 198 -2.8595 2.00000 199 -2.7859 2.00000 200 -2.7792 2.00000 201 -2.7405 2.00000 202 -2.7330 2.00000 203 -2.6339 2.00000 204 -2.6298 2.00000 205 -2.6052 2.00000 206 -2.5802 2.00000 207 -2.5367 2.00000 208 -2.5293 2.00000 209 -2.3926 2.00000 210 -2.3604 2.00000 211 -2.3126 2.00000 212 -2.2916 2.00000 213 -2.2511 2.00000 214 -2.2419 2.00000 215 -2.1856 2.00000 216 -2.1741 2.00000 217 -2.1650 2.00000 218 -2.0445 2.00000 219 -2.0343 2.00000 220 -1.9661 2.00000 221 -1.9605 2.00000 222 -1.9493 2.00000 223 -1.8821 2.00000 224 -1.7826 2.00000 225 -1.7619 2.00000 226 -1.7533 2.00000 227 -1.7443 2.00000 228 -1.7325 2.00000 229 -1.5619 2.00000 230 -1.5442 2.00000 231 -1.5361 2.00000 232 -1.5276 2.00000 233 -1.4858 2.00000 234 -1.4726 2.00000 235 -1.4319 2.00000 236 -1.3949 2.00000 237 -1.3334 2.00000 238 -1.3161 2.00000 239 -1.2699 2.00000 240 -1.2258 2.00000 241 -1.2052 2.00000 242 -1.1886 2.00000 243 -1.1776 2.00000 244 -1.1709 2.00000 245 -1.1251 2.00000 246 -1.1230 2.00000 247 -1.0907 2.00000 248 -1.0483 2.00000 249 -1.0446 2.00000 250 -1.0218 2.00000 251 -0.9976 2.00000 252 -0.9968 2.00000 253 -0.9854 2.00000 254 -0.9796 2.00000 255 -0.9492 2.00000 256 -0.9307 2.00000 257 -0.9020 2.00000 258 -0.8892 2.00000 259 -0.8888 2.00000 260 -0.8756 2.00000 261 -0.8583 2.00000 262 -0.8362 2.00000 263 -0.8174 2.00000 264 -0.8162 2.00000 265 -0.8010 2.00000 266 -0.7921 2.00000 267 -0.7896 2.00000 268 -0.7665 2.00000 269 -0.7255 2.00000 270 -0.7188 2.00000 271 -0.7017 2.00000 272 -0.6808 2.00000 273 -0.6497 2.00000 274 -0.6469 2.00000 275 -0.6032 2.00000 276 -0.5769 2.00000 277 -0.5616 2.00000 278 -0.4864 2.00000 279 -0.3681 2.00000 280 -0.3595 2.00000 281 5.4110 0.00000 282 5.7009 0.00000 283 5.8076 0.00000 284 5.8861 0.00000 285 6.4147 0.00000 286 6.4862 0.00000 287 6.6292 0.00000 288 6.7620 0.00000 289 6.7703 0.00000 290 6.9112 0.00000 291 7.1016 0.00000 292 7.1020 0.00000 293 7.1876 0.00000 294 7.2800 0.00000 295 7.3182 0.00000 296 7.3741 0.00000 297 7.3742 0.00000 298 7.4667 0.00000 299 7.5222 0.00000 300 7.5250 0.00000 301 7.5944 0.00000 302 7.6450 0.00000 303 7.6580 0.00000 304 7.7940 0.00000 305 7.8328 0.00000 306 7.8338 0.00000 307 7.8904 0.00000 308 7.9235 0.00000 309 7.9245 0.00000 310 7.9643 0.00000 311 8.0362 0.00000 312 8.0411 0.00000 313 8.0693 0.00000 314 8.1119 0.00000 315 8.1318 0.00000 316 8.1706 0.00000 317 8.2067 0.00000 318 8.2158 0.00000 319 8.2550 0.00000 320 8.2642 0.00000 321 8.3718 0.00000 322 8.3816 0.00000 323 8.4104 0.00000 324 8.4295 0.00000 325 8.4752 0.00000 326 8.4820 0.00000 327 8.5096 0.00000 328 8.5309 0.00000 329 8.5512 0.00000 330 8.5799 0.00000 331 8.6404 0.00000 332 8.6432 0.00000 333 8.6768 0.00000 334 8.7129 0.00000 335 8.7653 0.00000 336 8.8032 0.00000 337 8.8124 0.00000 338 8.8165 0.00000 339 8.8590 0.00000 340 8.9256 0.00000 341 8.9427 0.00000 342 8.9880 0.00000 343 9.0477 0.00000 344 9.0501 0.00000 345 9.1028 0.00000 346 9.1061 0.00000 347 9.1545 0.00000 348 9.1572 0.00000 349 9.1724 0.00000 350 9.1916 0.00000 351 9.1945 0.00000 352 9.2809 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9754 2.00000 2 -27.9754 2.00000 3 -27.6437 2.00000 4 -27.6437 2.00000 5 -27.5494 2.00000 6 -27.5494 2.00000 7 -27.5431 2.00000 8 -27.5430 2.00000 9 -23.4623 2.00000 10 -23.4561 2.00000 11 -23.3976 2.00000 12 -23.3910 2.00000 13 -23.1157 2.00000 14 -23.1080 2.00000 15 -23.0530 2.00000 16 -23.0504 2.00000 17 -19.9999 2.00000 18 -19.9667 2.00000 19 -19.9218 2.00000 20 -19.8779 2.00000 21 -19.7646 2.00000 22 -19.7615 2.00000 23 -19.7309 2.00000 24 -19.7263 2.00000 25 -19.6715 2.00000 26 -19.6630 2.00000 27 -19.6301 2.00000 28 -19.6291 2.00000 29 -19.5594 2.00000 30 -19.5553 2.00000 31 -19.5419 2.00000 32 -19.5325 2.00000 33 -19.5242 2.00000 34 -19.4969 2.00000 35 -19.4814 2.00000 36 -19.4742 2.00000 37 -19.2923 2.00000 38 -19.2754 2.00000 39 -19.2342 2.00000 40 -19.2187 2.00000 41 -19.2137 2.00000 42 -19.2070 2.00000 43 -19.1883 2.00000 44 -19.1791 2.00000 45 -19.1687 2.00000 46 -19.1618 2.00000 47 -19.1127 2.00000 48 -19.0963 2.00000 49 -19.0835 2.00000 50 -19.0651 2.00000 51 -18.9614 2.00000 52 -18.9290 2.00000 53 -18.9244 2.00000 54 -18.9198 2.00000 55 -18.8773 2.00000 56 -18.8621 2.00000 57 -18.8597 2.00000 58 -18.8582 2.00000 59 -18.8199 2.00000 60 -18.7984 2.00000 61 -18.7638 2.00000 62 -18.7390 2.00000 63 -13.4298 2.00000 64 -13.4287 2.00000 65 -12.8713 2.00000 66 -12.8672 2.00000 67 -12.7819 2.00000 68 -12.7795 2.00000 69 -12.7291 2.00000 70 -12.7247 2.00000 71 -11.4895 2.00000 72 -11.4892 2.00000 73 -11.4832 2.00000 74 -11.4797 2.00000 75 -11.4533 2.00000 76 -11.4531 2.00000 77 -11.1820 2.00000 78 -11.1772 2.00000 79 -11.1577 2.00000 80 -11.1532 2.00000 81 -11.1523 2.00000 82 -11.1472 2.00000 83 -11.1310 2.00000 84 -11.1243 2.00000 85 -11.0982 2.00000 86 -11.0961 2.00000 87 -11.0697 2.00000 88 -11.0644 2.00000 89 -11.0456 2.00000 90 -11.0416 2.00000 91 -11.0415 2.00000 92 -11.0391 2.00000 93 -11.0305 2.00000 94 -11.0277 2.00000 95 -9.4415 2.00000 96 -9.2473 2.00000 97 -9.2283 2.00000 98 -9.0858 2.00000 99 -9.0601 2.00000 100 -8.9110 2.00000 101 -8.9027 2.00000 102 -8.7245 2.00000 103 -8.0129 2.00000 104 -7.9384 2.00000 105 -7.8922 2.00000 106 -7.7256 2.00000 107 -7.6933 2.00000 108 -7.6472 2.00000 109 -7.6248 2.00000 110 -7.5990 2.00000 111 -7.5783 2.00000 112 -7.4917 2.00000 113 -7.4903 2.00000 114 -7.4342 2.00000 115 -7.4297 2.00000 116 -7.3979 2.00000 117 -7.3714 2.00000 118 -7.3110 2.00000 119 -7.2835 2.00000 120 -7.2814 2.00000 121 -7.2811 2.00000 122 -7.1920 2.00000 123 -7.1778 2.00000 124 -7.1009 2.00000 125 -7.0414 2.00000 126 -6.9203 2.00000 127 -6.8914 2.00000 128 -6.8771 2.00000 129 -6.7801 2.00000 130 -6.7568 2.00000 131 -6.6771 2.00000 132 -6.6347 2.00000 133 -6.6170 2.00000 134 -6.6166 2.00000 135 -6.5222 2.00000 136 -6.5017 2.00000 137 -6.3617 2.00000 138 -6.3052 2.00000 139 -6.3052 2.00000 140 -6.2902 2.00000 141 -6.2633 2.00000 142 -6.1774 2.00000 143 -6.1320 2.00000 144 -6.1279 2.00000 145 -5.9588 2.00000 146 -5.9136 2.00000 147 -5.7329 2.00000 148 -5.7248 2.00000 149 -5.3401 2.00000 150 -5.2315 2.00000 151 -5.1959 2.00000 152 -5.1463 2.00000 153 -4.9502 2.00000 154 -4.9189 2.00000 155 -4.8372 2.00000 156 -4.8019 2.00000 157 -4.7873 2.00000 158 -4.6570 2.00000 159 -4.6114 2.00000 160 -4.5715 2.00000 161 -4.5641 2.00000 162 -4.5550 2.00000 163 -4.4638 2.00000 164 -4.4023 2.00000 165 -4.3079 2.00000 166 -4.2938 2.00000 167 -4.2309 2.00000 168 -4.2075 2.00000 169 -3.8139 2.00000 170 -3.8093 2.00000 171 -3.7744 2.00000 172 -3.6351 2.00000 173 -3.6157 2.00000 174 -3.5666 2.00000 175 -3.4852 2.00000 176 -3.4406 2.00000 177 -3.3814 2.00000 178 -3.3746 2.00000 179 -3.3444 2.00000 180 -3.3362 2.00000 181 -3.3144 2.00000 182 -3.2723 2.00000 183 -3.2329 2.00000 184 -3.2104 2.00000 185 -3.1729 2.00000 186 -3.1664 2.00000 187 -3.1595 2.00000 188 -3.1235 2.00000 189 -3.1099 2.00000 190 -3.0959 2.00000 191 -3.0842 2.00000 192 -3.0475 2.00000 193 -3.0386 2.00000 194 -2.9794 2.00000 195 -2.9511 2.00000 196 -2.9412 2.00000 197 -2.8740 2.00000 198 -2.8302 2.00000 199 -2.7986 2.00000 200 -2.7663 2.00000 201 -2.7324 2.00000 202 -2.7193 2.00000 203 -2.6367 2.00000 204 -2.6296 2.00000 205 -2.6137 2.00000 206 -2.5673 2.00000 207 -2.5324 2.00000 208 -2.5212 2.00000 209 -2.4297 2.00000 210 -2.3468 2.00000 211 -2.3033 2.00000 212 -2.2888 2.00000 213 -2.2621 2.00000 214 -2.2391 2.00000 215 -2.1922 2.00000 216 -2.1647 2.00000 217 -2.1630 2.00000 218 -2.0575 2.00000 219 -1.9968 2.00000 220 -1.9928 2.00000 221 -1.9663 2.00000 222 -1.9595 2.00000 223 -1.8852 2.00000 224 -1.7817 2.00000 225 -1.7773 2.00000 226 -1.7557 2.00000 227 -1.7463 2.00000 228 -1.7329 2.00000 229 -1.5576 2.00000 230 -1.5437 2.00000 231 -1.5338 2.00000 232 -1.5260 2.00000 233 -1.4737 2.00000 234 -1.4697 2.00000 235 -1.4232 2.00000 236 -1.3919 2.00000 237 -1.3362 2.00000 238 -1.3045 2.00000 239 -1.2609 2.00000 240 -1.2600 2.00000 241 -1.2159 2.00000 242 -1.2070 2.00000 243 -1.1798 2.00000 244 -1.1749 2.00000 245 -1.1466 2.00000 246 -1.1266 2.00000 247 -1.0696 2.00000 248 -1.0597 2.00000 249 -1.0393 2.00000 250 -1.0125 2.00000 251 -0.9996 2.00000 252 -0.9964 2.00000 253 -0.9535 2.00000 254 -0.9474 2.00000 255 -0.9217 2.00000 256 -0.9162 2.00000 257 -0.9154 2.00000 258 -0.9148 2.00000 259 -0.8931 2.00000 260 -0.8642 2.00000 261 -0.8614 2.00000 262 -0.8528 2.00000 263 -0.8521 2.00000 264 -0.8232 2.00000 265 -0.8133 2.00000 266 -0.7855 2.00000 267 -0.7592 2.00000 268 -0.7445 2.00000 269 -0.7242 2.00000 270 -0.7230 2.00000 271 -0.7023 2.00000 272 -0.6776 2.00000 273 -0.6522 2.00000 274 -0.6476 2.00000 275 -0.6211 2.00000 276 -0.5946 2.00000 277 -0.5538 2.00000 278 -0.4908 2.00000 279 -0.3585 2.00000 280 -0.3572 2.00000 281 5.4980 0.00000 282 5.7260 0.00000 283 5.9590 0.00000 284 6.0007 0.00000 285 6.0618 0.00000 286 6.2284 0.00000 287 6.3761 0.00000 288 6.7174 0.00000 289 7.0077 0.00000 290 7.0170 0.00000 291 7.1782 0.00000 292 7.2221 0.00000 293 7.2471 0.00000 294 7.3088 0.00000 295 7.3423 0.00000 296 7.3858 0.00000 297 7.4050 0.00000 298 7.4080 0.00000 299 7.4634 0.00000 300 7.5882 0.00000 301 7.6172 0.00000 302 7.6625 0.00000 303 7.7714 0.00000 304 7.7833 0.00000 305 7.7912 0.00000 306 7.8540 0.00000 307 7.8891 0.00000 308 7.8944 0.00000 309 7.9105 0.00000 310 7.9903 0.00000 311 8.0090 0.00000 312 8.0600 0.00000 313 8.0867 0.00000 314 8.1321 0.00000 315 8.1349 0.00000 316 8.1527 0.00000 317 8.1652 0.00000 318 8.2304 0.00000 319 8.2409 0.00000 320 8.2772 0.00000 321 8.3029 0.00000 322 8.3401 0.00000 323 8.3871 0.00000 324 8.3879 0.00000 325 8.4222 0.00000 326 8.4345 0.00000 327 8.4707 0.00000 328 8.5505 0.00000 329 8.5730 0.00000 330 8.6105 0.00000 331 8.6247 0.00000 332 8.6668 0.00000 333 8.7152 0.00000 334 8.7706 0.00000 335 8.7775 0.00000 336 8.7975 0.00000 337 8.8011 0.00000 338 8.8605 0.00000 339 8.8783 0.00000 340 8.8999 0.00000 341 8.9155 0.00000 342 8.9184 0.00000 343 8.9327 0.00000 344 9.0544 0.00000 345 9.0624 0.00000 346 9.1107 0.00000 347 9.1789 0.00000 348 9.2152 0.00000 349 9.2324 0.00000 350 9.2406 0.00000 351 9.2675 0.00000 352 9.2683 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.154 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.154 -2.162 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.723 0.000 -0.000 -16.477 0.000 -0.000 -0.001 -0.001 0.000 -16.726 0.001 0.000 -16.480 0.001 -0.001 -0.001 -0.000 0.001 -16.724 -0.000 0.001 -16.479 0.000 0.000 -16.477 0.000 -0.000 -16.228 0.000 -0.000 -0.001 -0.001 0.000 -16.480 0.001 0.000 -16.231 0.001 -0.001 -0.001 -0.000 0.001 -16.479 -0.000 0.001 -16.229 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.024 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.225 0.000 0.086 0.012 0.000 -0.074 0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.407 0.000 0.000 -1.379 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.018 0.086 0.000 3.238 0.003 0.000 -1.245 0.007 0.000 0.000 0.033 -0.014 -0.005 -0.024 0.012 0.000 0.003 3.334 0.000 0.007 -1.325 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.379 0.000 0.000 1.362 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.074 0.000 -1.245 0.007 0.000 1.262 -0.016 0.000 0.000 -0.027 0.014 0.004 0.025 0.001 0.000 0.007 -1.325 0.000 -0.016 1.325 0.000 0.000 0.014 0.008 0.013 0.000 0.000 0.036 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2999556 Edisp (eV): -12.72640 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.43073 1161.43073 1161.43073 Ewald -5426.16113 -8342.36365 -7299.71653 -0.00000 0.00000 408.08096 Hartree 5821.81373 3865.88841 4330.26519 0.00000 0.00000 272.07364 E(xc) -2509.71150 -2514.29794 -2510.97182 0.00014 0.00002 1.26375 Local -8683.77072 -4024.51310 -5327.12369 0.00179 0.00000 -656.45538 n-local -688.16410 -696.76420 -688.44070 -0.01443 -0.00033 -1.91743 augment 157.04706 170.45680 156.23000 -0.00182 0.00018 -0.65985 Kinetic 10181.32581 10395.00267 10192.31241 0.06260 0.00110 -22.35887 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83545 -14.93101 -13.58772 -0.00000 0.00000 0.35421 ------------------------------------------------------------------------------------- Total -0.02556 -0.09128 0.39787 0.00000 0.00000 0.38103 in kB -0.02754 -0.09837 0.42876 0.00000 0.00000 0.41062 external pressure = 0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.73 direct lattice vectors reciprocal lattice vectors 19.737490457 0.000000000 -0.112769361 0.050691621 -0.062540398 0.004659006 9.868745229 7.994832437 -0.056384680 0.000000000 0.125080795 0.000000000 -0.866394605 0.000000000 9.426677514 0.000606413 0.000000000 0.106137649 length of vectors 19.737812606 12.700891989 9.466408430 0.080638999 0.125080795 0.106139382 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.123E-04 0.490E+02 0.126E+03 0.209E-11 -.495E+02 0.560E+00 0.271E-19 0.497E+00 -.489E-03 -.125E-06 -.212E-03 0.127E+03 -.123E-04 -.490E+02 -.126E+03 -.217E-11 0.495E+02 -.560E+00 -.271E-19 -.497E+00 0.489E-03 0.125E-06 0.212E-03 -.133E+03 0.693E-06 0.594E+02 0.133E+03 0.547E-11 -.596E+02 0.664E+00 0.000E+00 0.173E+00 0.239E-03 0.797E-07 -.429E-03 0.133E+03 -.693E-06 -.594E+02 -.133E+03 -.545E-11 0.596E+02 -.664E+00 0.000E+00 -.173E+00 -.239E-03 -.797E-07 0.429E-03 -.346E+02 -.763E+02 -.650E+02 0.341E+02 0.757E+02 0.655E+02 0.478E+00 0.584E+00 -.438E+00 -.848E-03 0.665E-03 -.188E-03 0.346E+02 -.763E+02 0.650E+02 -.341E+02 0.757E+02 -.655E+02 -.478E+00 0.584E+00 0.438E+00 0.848E-03 0.665E-03 0.188E-03 0.346E+02 0.763E+02 0.650E+02 -.341E+02 -.757E+02 -.655E+02 -.478E+00 -.584E+00 0.438E+00 0.848E-03 -.665E-03 0.188E-03 -.346E+02 0.763E+02 -.650E+02 0.341E+02 -.757E+02 0.655E+02 0.478E+00 -.584E+00 -.438E+00 -.848E-03 -.665E-03 -.188E-03 -.735E-12 -.139E-13 -.215E-11 0.478E-11 -.190E-13 -.415E-11 0.170E-28 0.000E+00 0.000E+00 0.787E-12 -.416E-12 -.167E-11 0.766E-13 0.373E-13 0.492E-14 -.268E-11 0.987E-14 -.423E-11 -.379E-28 0.000E+00 0.000E+00 0.895E-12 0.236E-14 -.492E-12 -.678E-13 -.195E-13 -.386E-13 -.348E-12 0.390E-12 0.180E-13 0.379E-28 0.000E+00 0.000E+00 -.135E-11 0.123E-11 0.165E-13 -.464E-12 -.402E-12 0.186E-11 -.323E-12 -.378E-12 -.458E-14 0.126E-28 0.000E+00 0.000E+00 -.608E-12 0.311E-12 0.619E-12 -.156E+01 0.122E+01 0.277E+01 0.150E+01 -.107E+01 -.319E+01 0.661E-01 -.146E+00 0.434E+00 -.195E-03 -.184E-04 0.287E-03 0.156E+01 0.122E+01 -.277E+01 -.150E+01 -.107E+01 0.319E+01 -.661E-01 -.146E+00 -.434E+00 0.195E-03 -.184E-04 -.287E-03 0.156E+01 -.122E+01 -.277E+01 -.150E+01 0.107E+01 0.319E+01 -.661E-01 0.146E+00 -.434E+00 0.195E-03 0.184E-04 -.287E-03 -.156E+01 -.122E+01 0.277E+01 0.150E+01 0.107E+01 -.319E+01 0.661E-01 0.146E+00 0.434E+00 -.195E-03 0.184E-04 0.287E-03 -.551E+02 -.274E+00 -.319E+01 0.540E+02 -.146E+01 0.393E+01 0.105E+01 0.175E+01 -.752E+00 -.926E-03 0.798E-03 0.101E-02 0.551E+02 -.274E+00 0.319E+01 -.540E+02 -.146E+01 -.393E+01 -.105E+01 0.175E+01 0.752E+00 0.926E-03 0.798E-03 -.101E-02 0.551E+02 0.274E+00 0.319E+01 -.540E+02 0.146E+01 -.393E+01 -.105E+01 -.175E+01 0.752E+00 0.926E-03 -.798E-03 -.101E-02 -.551E+02 0.274E+00 -.319E+01 0.540E+02 0.146E+01 0.393E+01 0.105E+01 -.175E+01 -.752E+00 -.926E-03 -.798E-03 0.101E-02 0.485E+02 0.221E+01 0.103E+02 -.509E+02 -.986E+00 -.102E+02 0.243E+01 -.122E+01 -.118E+00 -.331E-03 -.656E-03 0.374E-03 -.485E+02 0.221E+01 -.103E+02 0.509E+02 -.986E+00 0.102E+02 -.243E+01 -.122E+01 0.118E+00 0.331E-03 -.656E-03 -.374E-03 -.485E+02 -.221E+01 -.103E+02 0.509E+02 0.986E+00 0.102E+02 -.243E+01 0.122E+01 0.118E+00 0.331E-03 0.656E-03 -.374E-03 0.485E+02 -.221E+01 0.103E+02 -.509E+02 0.986E+00 -.102E+02 0.243E+01 0.122E+01 -.118E+00 -.331E-03 0.656E-03 0.374E-03 0.122E+02 -.599E-05 -.544E+02 -.126E+02 0.347E-11 0.546E+02 0.407E+00 -.542E-19 -.210E+00 0.294E-03 0.119E-06 0.110E-02 -.122E+02 0.599E-05 0.544E+02 0.126E+02 -.352E-11 -.546E+02 -.407E+00 0.542E-19 0.210E+00 -.294E-03 -.119E-06 -.110E-02 0.325E+02 -.974E-06 0.731E+02 -.331E+02 -.363E-11 -.736E+02 0.595E+00 0.000E+00 0.574E+00 -.987E-03 0.861E-07 0.798E-03 -.325E+02 0.974E-06 -.731E+02 0.331E+02 0.368E-11 0.736E+02 -.595E+00 0.000E+00 -.574E+00 0.987E-03 -.861E-07 -.798E-03 0.191E+02 -.785E+02 0.298E+02 -.194E+02 0.786E+02 -.302E+02 0.291E+00 -.123E+00 0.299E+00 -.301E-03 0.116E-02 -.601E-03 -.191E+02 -.785E+02 -.298E+02 0.194E+02 0.786E+02 0.302E+02 -.291E+00 -.123E+00 -.299E+00 0.301E-03 0.116E-02 0.602E-03 -.191E+02 0.785E+02 -.298E+02 0.194E+02 -.786E+02 0.302E+02 -.291E+00 0.123E+00 -.299E+00 0.301E-03 -.116E-02 0.601E-03 0.191E+02 0.785E+02 0.298E+02 -.194E+02 -.786E+02 -.302E+02 0.291E+00 0.123E+00 0.299E+00 -.301E-03 -.116E-02 -.602E-03 0.247E+02 -.217E+03 0.963E+02 -.347E+02 0.253E+03 -.116E+03 0.101E+02 -.356E+02 0.195E+02 0.154E-02 -.305E-02 0.163E-02 -.247E+02 -.217E+03 -.963E+02 0.347E+02 0.253E+03 0.116E+03 -.101E+02 -.356E+02 -.195E+02 -.154E-02 -.306E-02 -.163E-02 -.247E+02 0.217E+03 -.963E+02 0.347E+02 -.253E+03 0.116E+03 -.101E+02 0.356E+02 -.195E+02 -.154E-02 0.305E-02 -.163E-02 0.247E+02 0.217E+03 0.963E+02 -.347E+02 -.253E+03 -.116E+03 0.101E+02 0.356E+02 0.195E+02 0.154E-02 0.306E-02 0.163E-02 0.695E+01 0.225E+03 0.113E+03 -.156E+02 -.261E+03 -.134E+03 0.863E+01 0.363E+02 0.218E+02 -.162E-03 0.756E-03 0.126E-02 -.695E+01 0.225E+03 -.113E+03 0.156E+02 -.261E+03 0.134E+03 -.863E+01 0.363E+02 -.218E+02 0.162E-03 0.756E-03 -.126E-02 -.695E+01 -.225E+03 -.113E+03 0.156E+02 0.261E+03 0.134E+03 -.863E+01 -.363E+02 -.218E+02 0.162E-03 -.756E-03 -.126E-02 0.695E+01 -.225E+03 0.113E+03 -.156E+02 0.261E+03 -.134E+03 0.863E+01 -.363E+02 0.218E+02 -.162E-03 -.756E-03 0.126E-02 0.357E+02 0.410E+01 -.234E+03 -.502E+02 -.499E+01 0.275E+03 0.145E+02 0.872E+00 -.415E+02 0.748E-03 0.720E-03 -.960E-03 -.357E+02 0.410E+01 0.234E+03 0.502E+02 -.499E+01 -.275E+03 -.145E+02 0.872E+00 0.415E+02 -.748E-03 0.720E-03 0.960E-03 -.357E+02 -.410E+01 0.234E+03 0.502E+02 0.499E+01 -.275E+03 -.145E+02 -.872E+00 0.415E+02 -.748E-03 -.720E-03 0.960E-03 0.357E+02 -.410E+01 -.234E+03 -.502E+02 0.499E+01 0.275E+03 0.145E+02 -.872E+00 -.415E+02 0.748E-03 -.720E-03 -.960E-03 -.112E+02 -.202E+03 0.106E+03 0.266E+01 0.236E+03 -.123E+03 0.855E+01 -.340E+02 0.175E+02 0.228E-03 -.107E-03 0.805E-03 0.112E+02 -.202E+03 -.106E+03 -.266E+01 0.236E+03 0.123E+03 -.855E+01 -.340E+02 -.175E+02 -.228E-03 -.107E-03 -.805E-03 0.112E+02 0.202E+03 -.106E+03 -.266E+01 -.236E+03 0.123E+03 -.855E+01 0.340E+02 -.175E+02 -.228E-03 0.107E-03 -.805E-03 -.112E+02 0.202E+03 0.106E+03 0.266E+01 -.236E+03 -.123E+03 0.855E+01 0.340E+02 0.175E+02 0.228E-03 0.107E-03 0.805E-03 0.139E+02 0.194E+03 0.108E+03 -.246E+02 -.227E+03 -.126E+03 0.108E+02 0.324E+02 0.176E+02 0.177E-02 0.363E-02 0.124E-02 -.139E+02 0.194E+03 -.108E+03 0.246E+02 -.227E+03 0.126E+03 -.108E+02 0.324E+02 -.176E+02 -.177E-02 0.363E-02 -.124E-02 -.139E+02 -.194E+03 -.108E+03 0.246E+02 0.227E+03 0.126E+03 -.108E+02 -.324E+02 -.176E+02 -.177E-02 -.363E-02 -.124E-02 0.139E+02 -.194E+03 0.108E+03 -.246E+02 0.227E+03 -.126E+03 0.108E+02 -.324E+02 0.176E+02 0.177E-02 -.363E-02 0.124E-02 0.285E+02 -.249E+01 -.219E+03 -.410E+02 0.335E+01 0.258E+03 0.125E+02 -.866E+00 -.389E+02 0.110E-02 -.910E-03 -.318E-02 -.285E+02 -.249E+01 0.219E+03 0.410E+02 0.335E+01 -.258E+03 -.125E+02 -.866E+00 0.389E+02 -.110E-02 -.910E-03 0.318E-02 -.285E+02 0.249E+01 0.219E+03 0.410E+02 -.335E+01 -.258E+03 -.125E+02 0.866E+00 0.389E+02 -.110E-02 0.910E-03 0.318E-02 0.285E+02 0.249E+01 -.219E+03 -.410E+02 -.335E+01 0.258E+03 0.125E+02 0.866E+00 -.389E+02 0.110E-02 0.910E-03 -.318E-02 -.245E+03 -.497E+02 -.111E+02 0.286E+03 0.564E+02 0.150E+02 -.404E+02 -.664E+01 -.388E+01 -.410E-02 0.479E-03 0.115E-03 0.245E+03 -.497E+02 0.111E+02 -.286E+03 0.564E+02 -.150E+02 0.404E+02 -.664E+01 0.388E+01 0.410E-02 0.480E-03 -.115E-03 0.245E+03 0.497E+02 0.111E+02 -.286E+03 -.564E+02 -.150E+02 0.404E+02 0.664E+01 0.388E+01 0.410E-02 -.479E-03 -.115E-03 -.245E+03 0.497E+02 -.111E+02 0.286E+03 -.564E+02 0.150E+02 -.404E+02 0.664E+01 -.388E+01 -.410E-02 -.480E-03 0.115E-03 -.272E+03 0.179E+02 -.799E+00 0.319E+03 -.193E+02 0.162E+01 -.471E+02 0.148E+01 -.856E+00 -.406E-02 -.242E-03 -.369E-03 0.272E+03 0.179E+02 0.799E+00 -.319E+03 -.193E+02 -.162E+01 0.471E+02 0.148E+01 0.856E+00 0.406E-02 -.242E-03 0.369E-03 0.272E+03 -.179E+02 0.799E+00 -.319E+03 0.193E+02 -.162E+01 0.471E+02 -.148E+01 0.856E+00 0.406E-02 0.242E-03 0.369E-03 -.272E+03 -.179E+02 -.799E+00 0.319E+03 0.193E+02 0.162E+01 -.471E+02 -.148E+01 -.856E+00 -.406E-02 0.242E-03 -.369E-03 -.784E+01 -.887E-06 -.116E+03 -.606E+01 -.284E-11 0.831E+02 0.139E+02 0.000E+00 0.328E+02 -.823E-03 -.194E-07 0.181E-02 0.784E+01 0.887E-06 0.116E+03 0.606E+01 0.296E-11 -.831E+02 -.139E+02 0.000E+00 -.328E+02 0.823E-03 0.194E-07 -.181E-02 -.133E+00 0.303E-05 -.106E+03 -.380E+01 0.274E-11 0.726E+02 0.394E+01 0.000E+00 0.330E+02 0.897E-03 0.408E-08 -.320E-03 0.133E+00 -.303E-05 0.106E+03 0.380E+01 -.281E-11 -.726E+02 -.394E+01 0.000E+00 -.330E+02 -.897E-03 -.408E-08 0.320E-03 0.227E+02 0.523E+02 -.832E+00 -.283E+02 -.198E+02 -.840E+01 0.558E+01 -.325E+02 0.925E+01 -.425E-03 -.468E-03 0.536E-03 -.227E+02 0.523E+02 0.832E+00 0.283E+02 -.198E+02 0.840E+01 -.558E+01 -.325E+02 -.925E+01 0.426E-03 -.469E-03 -.536E-03 -.227E+02 -.523E+02 0.832E+00 0.283E+02 0.198E+02 0.840E+01 -.558E+01 0.325E+02 -.925E+01 0.425E-03 0.468E-03 -.536E-03 0.227E+02 -.523E+02 -.832E+00 -.283E+02 0.198E+02 -.840E+01 0.558E+01 0.325E+02 0.925E+01 -.426E-03 0.469E-03 0.536E-03 0.194E+02 -.108E+03 0.145E+03 -.555E+02 0.102E+03 -.162E+03 0.361E+02 0.617E+01 0.170E+02 0.984E-04 0.854E-03 0.536E-03 -.194E+02 -.108E+03 -.145E+03 0.555E+02 0.102E+03 0.162E+03 -.361E+02 0.617E+01 -.170E+02 -.982E-04 0.854E-03 -.536E-03 -.194E+02 0.108E+03 -.145E+03 0.555E+02 -.102E+03 0.162E+03 -.361E+02 -.617E+01 -.170E+02 -.984E-04 -.854E-03 -.536E-03 0.194E+02 0.108E+03 0.145E+03 -.555E+02 -.102E+03 -.162E+03 0.361E+02 -.617E+01 0.170E+02 0.982E-04 -.854E-03 0.536E-03 0.239E+02 0.112E+03 0.885E+02 -.614E+02 -.101E+03 -.880E+02 0.375E+02 -.113E+02 -.472E+00 0.192E-04 -.516E-03 -.136E-02 -.239E+02 0.112E+03 -.885E+02 0.614E+02 -.101E+03 0.880E+02 -.375E+02 -.113E+02 0.472E+00 -.191E-04 -.516E-03 0.136E-02 -.239E+02 -.112E+03 -.885E+02 0.614E+02 0.101E+03 0.880E+02 -.375E+02 0.113E+02 0.472E+00 -.192E-04 0.516E-03 0.136E-02 0.239E+02 -.112E+03 0.885E+02 -.614E+02 0.101E+03 -.880E+02 0.375E+02 0.113E+02 -.472E+00 0.191E-04 0.516E-03 -.136E-02 -.187E+02 0.339E+02 -.283E+02 0.398E+02 -.117E+02 0.411E+02 -.211E+02 -.222E+02 -.128E+02 -.163E-03 -.337E-03 0.177E-04 0.187E+02 0.339E+02 0.283E+02 -.398E+02 -.117E+02 -.411E+02 0.211E+02 -.222E+02 0.128E+02 0.163E-03 -.337E-03 -.176E-04 0.187E+02 -.339E+02 0.283E+02 -.398E+02 0.117E+02 -.411E+02 0.211E+02 0.222E+02 0.128E+02 0.163E-03 0.337E-03 -.177E-04 -.187E+02 -.339E+02 -.283E+02 0.398E+02 0.117E+02 0.411E+02 -.211E+02 0.222E+02 -.128E+02 -.163E-03 0.337E-03 0.176E-04 0.354E+02 -.809E-05 -.488E+02 -.638E+02 -.352E-11 0.261E+02 0.284E+02 0.000E+00 0.226E+02 0.238E-03 0.515E-08 -.104E-02 -.354E+02 0.809E-05 0.488E+02 0.638E+02 0.344E-11 -.261E+02 -.284E+02 0.000E+00 -.226E+02 -.238E-03 -.514E-08 0.104E-02 -.723E+02 -.569E-05 -.366E+02 0.802E+02 -.825E-12 0.381E+02 -.786E+01 0.000E+00 -.149E+01 -.106E-03 -.155E-07 0.134E-03 0.723E+02 0.569E-05 0.366E+02 -.802E+02 0.828E-12 -.381E+02 0.786E+01 0.000E+00 0.149E+01 0.106E-03 0.155E-07 -.134E-03 0.320E+02 0.342E-06 -.916E+02 -.360E+02 -.295E-12 0.991E+02 0.403E+01 0.000E+00 -.744E+01 0.572E-06 -.141E-07 0.145E-03 -.320E+02 -.342E-06 0.916E+02 0.360E+02 0.298E-12 -.991E+02 -.403E+01 0.000E+00 0.744E+01 -.572E-06 0.141E-07 -.145E-03 -.530E+02 0.178E-05 -.384E+02 0.597E+02 0.814E-13 0.414E+02 -.674E+01 0.000E+00 -.287E+01 0.502E-04 -.105E-07 -.184E-04 0.530E+02 -.178E-05 0.384E+02 -.597E+02 -.839E-13 -.414E+02 0.674E+01 0.000E+00 0.287E+01 -.502E-04 0.105E-07 0.184E-04 0.486E+02 0.112E-05 -.881E+02 -.538E+02 0.165E-12 0.948E+02 0.524E+01 0.000E+00 -.660E+01 0.122E-03 0.177E-07 -.111E-03 -.486E+02 -.112E-05 0.881E+02 0.538E+02 -.176E-12 -.948E+02 -.524E+01 0.000E+00 0.660E+01 -.122E-03 -.177E-07 0.111E-03 -.365E+02 0.277E+02 -.475E+02 0.410E+02 -.297E+02 0.526E+02 -.444E+01 0.198E+01 -.505E+01 -.696E-05 -.123E-03 0.882E-04 0.365E+02 0.277E+02 0.475E+02 -.410E+02 -.297E+02 -.526E+02 0.444E+01 0.198E+01 0.505E+01 0.693E-05 -.123E-03 -.882E-04 0.365E+02 -.277E+02 0.475E+02 -.410E+02 0.297E+02 -.526E+02 0.444E+01 -.198E+01 0.505E+01 0.696E-05 0.123E-03 -.882E-04 -.365E+02 -.277E+02 -.475E+02 0.410E+02 0.297E+02 0.526E+02 -.444E+01 -.198E+01 -.505E+01 -.693E-05 0.123E-03 0.882E-04 0.399E+02 0.656E+02 0.202E+02 -.441E+02 -.718E+02 -.221E+02 0.412E+01 0.613E+01 0.195E+01 -.167E-03 -.220E-03 -.548E-05 -.399E+02 0.656E+02 -.202E+02 0.441E+02 -.718E+02 0.221E+02 -.412E+01 0.613E+01 -.195E+01 0.167E-03 -.220E-03 0.546E-05 -.399E+02 -.656E+02 -.202E+02 0.441E+02 0.718E+02 0.221E+02 -.412E+01 -.613E+01 -.195E+01 0.167E-03 0.220E-03 0.548E-05 0.399E+02 -.656E+02 0.202E+02 -.441E+02 0.718E+02 -.221E+02 0.412E+01 -.613E+01 0.195E+01 -.167E-03 0.220E-03 -.546E-05 -.617E+02 -.177E+02 0.473E+02 0.686E+02 0.172E+02 -.511E+02 -.688E+01 0.491E+00 0.382E+01 0.150E-03 0.110E-03 -.562E-04 0.617E+02 -.177E+02 -.473E+02 -.686E+02 0.172E+02 0.511E+02 0.688E+01 0.491E+00 -.382E+01 -.150E-03 0.110E-03 0.562E-04 0.617E+02 0.177E+02 -.473E+02 -.686E+02 -.172E+02 0.511E+02 0.688E+01 -.491E+00 -.382E+01 -.150E-03 -.110E-03 0.562E-04 -.617E+02 0.177E+02 0.473E+02 0.686E+02 -.172E+02 -.511E+02 -.688E+01 -.491E+00 0.382E+01 0.150E-03 -.110E-03 -.562E-04 -.219E+02 -.459E+02 -.243E+02 0.234E+02 0.495E+02 0.311E+02 -.158E+01 -.358E+01 -.680E+01 0.115E-04 0.155E-03 0.223E-03 0.219E+02 -.459E+02 0.243E+02 -.234E+02 0.495E+02 -.311E+02 0.158E+01 -.358E+01 0.680E+01 -.115E-04 0.155E-03 -.223E-03 0.219E+02 0.459E+02 0.243E+02 -.234E+02 -.495E+02 -.311E+02 0.158E+01 0.358E+01 0.680E+01 -.115E-04 -.155E-03 -.223E-03 -.219E+02 0.459E+02 -.243E+02 0.234E+02 -.495E+02 0.311E+02 -.158E+01 0.358E+01 -.680E+01 0.115E-04 -.155E-03 0.223E-03 -.488E+02 0.233E+02 0.644E+02 0.538E+02 -.229E+02 -.710E+02 -.508E+01 -.422E+00 0.664E+01 -.154E-03 -.127E-03 0.311E-04 0.488E+02 0.233E+02 -.644E+02 -.538E+02 -.229E+02 0.710E+02 0.508E+01 -.422E+00 -.664E+01 0.154E-03 -.127E-03 -.311E-04 0.488E+02 -.233E+02 -.644E+02 -.538E+02 0.229E+02 0.710E+02 0.508E+01 0.422E+00 -.664E+01 0.154E-03 0.127E-03 -.311E-04 -.488E+02 -.233E+02 0.644E+02 0.538E+02 0.229E+02 -.710E+02 -.508E+01 0.422E+00 0.664E+01 -.154E-03 0.127E-03 0.311E-04 -.366E+02 0.549E+02 -.238E+02 0.400E+02 -.595E+02 0.296E+02 -.342E+01 0.454E+01 -.582E+01 -.343E-04 -.350E-04 -.179E-03 0.366E+02 0.549E+02 0.238E+02 -.400E+02 -.595E+02 -.296E+02 0.342E+01 0.454E+01 0.582E+01 0.343E-04 -.350E-04 0.179E-03 0.366E+02 -.549E+02 0.238E+02 -.400E+02 0.595E+02 -.296E+02 0.342E+01 -.454E+01 0.582E+01 0.343E-04 0.350E-04 0.179E-03 -.366E+02 -.549E+02 -.238E+02 0.400E+02 0.595E+02 0.296E+02 -.342E+01 -.454E+01 -.582E+01 -.343E-04 0.350E-04 -.179E-03 -.294E+01 0.800E+02 -.290E+01 0.367E+01 -.877E+02 0.230E+01 -.749E+00 0.765E+01 0.604E+00 -.114E-04 -.148E-03 0.943E-05 0.294E+01 0.800E+02 0.290E+01 -.367E+01 -.877E+02 -.230E+01 0.749E+00 0.765E+01 -.604E+00 0.114E-04 -.148E-03 -.942E-05 0.294E+01 -.800E+02 0.290E+01 -.367E+01 0.877E+02 -.230E+01 0.749E+00 -.765E+01 -.604E+00 0.114E-04 0.148E-03 -.943E-05 -.294E+01 -.800E+02 -.290E+01 0.367E+01 0.877E+02 0.230E+01 -.749E+00 -.765E+01 0.604E+00 -.114E-04 0.148E-03 0.942E-05 0.454E+02 -.992E+01 0.208E+02 -.522E+02 0.116E+02 -.246E+02 0.675E+01 -.172E+01 0.377E+01 0.235E-05 0.416E-05 -.140E-04 -.454E+02 -.992E+01 -.208E+02 0.522E+02 0.116E+02 0.246E+02 -.675E+01 -.172E+01 -.377E+01 -.235E-05 0.417E-05 0.140E-04 -.454E+02 0.992E+01 -.208E+02 0.522E+02 -.116E+02 0.246E+02 -.675E+01 0.172E+01 -.377E+01 -.235E-05 -.416E-05 0.140E-04 0.454E+02 0.992E+01 0.208E+02 -.522E+02 -.116E+02 -.246E+02 0.675E+01 0.172E+01 0.377E+01 0.235E-05 -.417E-05 -.140E-04 -.589E+02 -.546E-05 0.160E+02 0.660E+02 -.953E-12 -.185E+02 -.703E+01 0.000E+00 0.244E+01 -.391E-03 -.378E-08 0.515E-04 0.589E+02 0.546E-05 -.160E+02 -.660E+02 0.950E-12 0.185E+02 0.703E+01 0.000E+00 -.244E+01 0.391E-03 0.378E-08 -.515E-04 0.129E+02 -.896E-06 -.788E+02 -.133E+02 -.750E-12 0.870E+02 0.368E+00 0.000E+00 -.809E+01 -.242E-05 0.392E-08 -.214E-03 -.129E+02 0.896E-06 0.788E+02 0.133E+02 0.757E-12 -.870E+02 -.368E+00 0.000E+00 0.809E+01 0.242E-05 -.392E-08 0.214E-03 ----------------------------------------------------------------------------------------------- 0.139E-09 -.511E-10 -.279E-09 -.799E-12 -.313E-12 -.128E-12 0.142E-13 -.142E-13 0.266E-13 -.884E-11 -.875E-12 -.555E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37809 0.00000 3.89848 -0.001462 -0.000000 0.000840 5.49301 0.00000 5.41542 0.001462 -0.000000 -0.000840 2.96795 0.00000 8.73796 -0.002273 -0.000000 -0.000774 15.90315 0.00000 0.57595 0.002273 -0.000000 0.000774 22.86053 4.95838 7.80818 -0.001190 -0.010728 0.000111 15.74806 4.95838 1.39296 0.001190 -0.010728 -0.000111 5.87931 3.03646 1.44935 0.001190 0.010728 -0.000111 12.99178 3.03646 7.86456 -0.001190 0.010728 0.000111 9.43555 0.00000 4.65695 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50118 3.99742 4.68515 0.000000 -0.000000 0.000000 14.36992 3.99742 4.62876 0.000000 -0.000000 0.000000 19.55324 4.00628 2.20162 0.005551 -0.023811 0.023852 19.05534 4.00628 6.99952 -0.005551 -0.023811 -0.023852 9.18660 3.98856 7.05591 -0.005551 0.023811 -0.023852 9.68450 3.98856 2.25800 0.005551 0.023811 0.023852 21.19488 5.27738 4.74813 -0.010550 0.007670 0.007889 17.41371 5.27738 4.45301 0.010550 0.007670 -0.007889 7.54496 2.71746 4.50939 0.010550 -0.007670 -0.007889 11.32613 2.71746 4.80451 -0.010550 -0.007670 0.007889 16.94247 2.72705 9.21604 -0.001900 0.000155 0.004992 21.66612 2.72705 -0.01490 0.001900 0.000155 -0.004992 11.79737 5.26778 0.04149 0.001900 -0.000155 -0.004992 7.07372 5.26778 9.27242 -0.001900 -0.000155 0.004992 3.87485 0.00000 2.52412 0.000774 -0.000000 0.011024 14.99625 0.00000 6.78979 -0.000774 -0.000000 -0.011024 2.23601 0.00000 5.68706 -0.008688 -0.000000 0.011207 16.63508 0.00000 3.62685 0.008688 -0.000000 -0.011207 23.23760 6.20967 1.16530 -0.006446 0.004350 -0.019392 15.37099 6.20967 8.03584 0.006446 0.004350 0.019392 5.50224 1.78516 8.09223 0.006446 -0.004350 0.019392 13.36886 1.78516 1.22168 -0.006446 -0.004350 -0.019392 20.33086 3.85530 8.56317 0.021257 -0.019587 0.019177 18.27772 3.85530 0.63797 -0.021257 -0.019587 -0.019177 8.40898 4.13953 0.69435 -0.021257 0.019587 -0.019177 10.46212 4.13953 8.61956 0.021257 0.019587 0.019177 20.78777 4.14965 3.87854 -0.002471 0.026639 -0.002945 17.82082 4.14965 5.32260 0.002471 0.026639 0.002945 7.95207 3.84518 5.37899 0.002471 -0.026639 0.002945 10.91902 3.84518 3.93492 -0.002471 -0.026639 -0.002945 20.61153 5.11613 6.09289 0.019518 0.001368 -0.007948 17.99706 5.11613 3.10825 -0.019518 0.001368 0.007948 8.12831 2.87870 3.16463 -0.019518 -0.001368 0.007948 10.74278 2.87870 6.14928 0.019518 -0.001368 -0.007948 20.74932 6.57548 4.13415 0.001371 -0.000591 -0.017456 17.85927 6.57548 5.06699 -0.001371 -0.000591 0.017456 7.99052 1.41936 5.12337 -0.001371 0.000591 0.017456 10.88058 1.41936 4.19053 0.001371 0.000591 -0.017456 20.28263 1.43780 8.82399 0.007999 0.031452 0.022739 18.32596 1.43780 0.37714 -0.007999 0.031452 -0.022739 8.45721 6.55704 0.43353 -0.007999 -0.031452 -0.022739 10.41388 6.55704 8.88038 0.007999 -0.031452 0.022739 21.13194 2.91616 1.36740 0.009761 -0.012363 -0.021479 17.47665 2.91616 7.83374 -0.009761 -0.012363 0.021479 7.60790 5.07867 7.89013 -0.009761 0.012363 0.021479 11.26319 5.07867 1.42378 0.009761 0.012363 -0.021479 22.68135 5.35406 4.85187 -0.026578 -0.006912 0.005120 15.92724 5.35406 4.34927 0.026578 -0.006912 -0.005120 6.05850 2.64077 4.40565 0.026578 0.006912 -0.005120 12.81260 2.64077 4.90826 -0.026578 0.006912 0.005120 3.39893 2.67722 0.11394 -0.021587 0.010125 -0.003019 15.47217 2.67722 9.19997 0.021587 0.010125 0.003019 25.34091 5.31761 9.14359 0.021587 -0.010125 0.003019 13.26768 5.31761 0.05755 -0.021587 -0.010125 -0.003019 0.71409 0.00000 1.95009 -0.008538 -0.000000 0.023435 18.15701 0.00000 7.36382 0.008538 -0.000000 -0.023435 9.96875 0.00000 6.61318 0.005239 -0.000000 -0.000883 8.90234 0.00000 2.70073 -0.005239 -0.000000 0.000883 3.59425 2.75275 6.07111 -0.009120 0.015784 -0.010143 15.27684 2.75275 3.24280 0.009120 0.015784 0.010143 25.14559 5.24208 3.18641 0.009120 -0.015784 0.010143 13.46300 5.24208 6.01473 -0.009120 -0.015784 -0.010143 20.26017 5.81483 1.50088 -0.004188 0.004426 0.003814 18.34841 5.81483 7.70026 0.004188 0.004426 -0.003814 8.47967 2.18001 7.75664 0.004188 -0.004426 -0.003814 10.39143 2.18001 1.55727 -0.004188 -0.004426 0.003814 19.73460 2.24370 6.12607 0.013447 0.003183 0.009409 18.87399 2.24370 3.07507 -0.013447 0.003183 -0.009409 9.00524 5.75113 3.13145 -0.013447 -0.003183 -0.009409 9.86585 5.75113 6.18246 0.013447 -0.003183 0.009409 3.59306 2.98265 3.16397 -0.001414 -0.005415 -0.005604 15.27804 2.98265 6.14994 0.001414 -0.005415 0.005604 25.14678 5.01218 6.09355 0.001414 0.005415 0.005604 13.46180 5.01218 3.10758 -0.001414 0.005415 -0.005604 12.22641 0.00000 7.90813 0.026064 -0.000000 -0.003564 6.64469 0.00000 1.40578 -0.026064 -0.000000 0.003564 1.67717 0.00000 2.14953 0.011944 -0.000000 -0.015110 17.19392 0.00000 7.16437 -0.011944 -0.000000 0.015110 0.26171 0.00000 2.81000 -0.013968 -0.000000 0.008449 18.60939 0.00000 6.50391 0.013968 -0.000000 -0.008449 10.88297 0.00000 7.01823 -0.017377 -0.000000 0.009805 7.98813 0.00000 2.29568 0.017377 -0.000000 -0.009805 9.36887 0.00000 7.37775 0.017185 -0.000000 0.004527 9.50222 0.00000 1.93616 -0.017185 -0.000000 -0.004527 4.22707 2.44607 6.79092 0.001203 -0.005241 0.023047 14.64402 2.44607 2.52299 -0.001203 -0.005241 -0.023047 24.51277 5.54876 2.46661 -0.001203 0.005241 -0.023047 14.09582 5.54876 6.73453 0.001203 0.005241 0.023047 3.07282 1.94481 5.82754 0.001480 -0.013184 -0.007791 15.79828 1.94481 3.48637 -0.001480 -0.013184 0.007791 25.66702 6.05003 3.42998 -0.001480 0.013184 0.007791 12.94157 6.05003 5.77116 0.001480 0.013184 -0.007791 21.13399 5.75629 1.04399 0.000053 0.003471 0.010559 17.47459 5.75629 8.15715 -0.000053 0.003471 -0.010559 7.60585 2.23854 8.21353 -0.000053 -0.003471 -0.010559 11.26525 2.23854 1.10037 0.000053 -0.003471 0.010559 20.48007 6.26172 2.35503 -0.001716 0.006433 0.002931 18.12852 6.26172 6.84611 0.001716 0.006433 -0.002931 8.25977 1.73311 6.90249 0.001716 -0.006433 -0.002931 10.61132 1.73311 2.41141 -0.001716 -0.006433 0.002931 20.34565 2.28624 5.36643 -0.011334 0.023211 -0.026484 18.26293 2.28624 3.83471 0.011334 0.023211 0.026484 8.39419 5.70860 3.89109 0.011334 -0.023211 0.026484 10.47691 5.70860 5.42281 -0.011334 -0.023211 -0.026484 20.16980 1.69529 6.81566 0.000154 -0.011644 0.007446 18.43879 1.69529 2.38548 -0.000154 -0.011644 -0.007446 8.57004 6.29954 2.44186 -0.000154 0.011644 -0.007446 10.30105 6.29954 6.87204 0.000154 0.011644 0.007446 3.68159 2.00056 3.08065 0.005390 -0.012972 0.010747 15.18950 2.00056 6.23326 -0.005390 -0.012972 -0.010747 25.05825 5.99427 6.17688 -0.005390 0.012972 -0.010747 13.55034 5.99427 3.02426 0.005390 0.012972 0.010747 22.48667 3.18461 2.57836 -0.009539 0.017908 -0.008336 16.12192 3.18461 6.62278 0.009539 0.017908 0.008336 6.25317 4.81022 6.67916 0.009539 -0.017908 0.008336 12.61792 4.81022 2.63475 -0.009539 -0.017908 -0.008336 13.17403 0.00000 7.60976 -0.002094 -0.000000 -0.019453 5.69707 0.00000 1.70415 0.002094 -0.000000 0.019453 12.20849 0.00000 8.89015 -0.021815 -0.000000 -0.012633 6.66260 0.00000 0.42376 0.021815 -0.000000 0.012633 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2092256020 eV energy without entropy= -689.2092256020 energy(sigma->0) = -689.20922560 d Force = 0.7552890E-03[ 0.609E-03, 0.901E-03] d Energy = 0.7779207E-03-0.226E-04 d Force =-0.1989491E+01[-0.199E+01,-0.199E+01] d Ewald =-0.1789643E+01-0.200E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000778 1 .order -0.000777 -0.000930 -0.000623 (g-gl).g = 0.210E-02 g.g = 0.586E-02 gl.gl = 0.753E-02 g(Force) = 0.561E-02 g(Stress)= 0.249E-03 ortho = 0.148E-03 gamma = 0.27860 trial = 0.15772 opt step = 0.47849 (harmonic = 0.47849) maximal distance =0.00210370 next E = -689.209858 (d E = -0.00141) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4084168E-03 (-0.1674028E-01) number of electron 559.9999945 magnetization augmentation part 35.1104725 magnetization free energy = -0.676483238500E+03 energy without entropy= -0.676483238500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3337282E-03 (-0.4399365E-03) number of electron 559.9999945 magnetization augmentation part 35.1103213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2291 1.2291 free energy = -0.676483572228E+03 energy without entropy= -0.676483572228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.5279371E-04 (-0.2062510E-04) number of electron 559.9999945 magnetization augmentation part 35.1126982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5297 1.0232 2.0363 free energy = -0.676483519435E+03 energy without entropy= -0.676483519435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1334905E-05 (-0.6385363E-05) number of electron 559.9999945 magnetization augmentation part 35.1126982 magnetization free energy = -0.676483518100E+03 energy without entropy= -0.676483518100E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2514 2 -35.2514 3 -34.9013 4 -34.9013 5 -34.8116 6 -34.8116 7 -34.8116 8 -34.8116 9 -38.8989 10 -38.9371 11 -38.8203 12 -38.8203 13 -38.8286 14 -38.8286 15 -38.8286 16 -38.8286 17 -95.0124 18 -95.0124 19 -95.0124 20 -95.0124 21 -94.6881 22 -94.6881 23 -94.6881 24 -94.6881 25 -93.7495 26 -93.7495 27 -93.2005 28 -93.2005 29 -93.0898 30 -93.0898 31 -93.0898 32 -93.0898 33 -74.2719 34 -74.2719 35 -74.2719 36 -74.2719 37 -74.5331 38 -74.5331 39 -74.5331 40 -74.5331 41 -74.4914 42 -74.4914 43 -74.4914 44 -74.4914 45 -74.6915 46 -74.6915 47 -74.6915 48 -74.6915 49 -74.4111 50 -74.4111 51 -74.4111 52 -74.4111 53 -74.3561 54 -74.3561 55 -74.3561 56 -74.3561 57 -74.5989 58 -74.5989 59 -74.5989 60 -74.5989 61 -74.0279 62 -74.0279 63 -74.0279 64 -74.0279 65 -75.0149 66 -75.0149 67 -74.6853 68 -74.6853 69 -74.9150 70 -74.9150 71 -74.9150 72 -74.9150 73 -74.7072 74 -74.7072 75 -74.7072 76 -74.7072 77 -75.2313 78 -75.2313 79 -75.2313 80 -75.2313 81 -74.9298 82 -74.9298 83 -74.9298 84 -74.9298 85 -74.9192 86 -74.9192 87 -38.5190 88 -38.5190 89 -38.9349 90 -38.9349 91 -37.8354 92 -37.8354 93 -38.7672 94 -38.7672 95 -38.0420 96 -38.0420 97 -38.0420 98 -38.0420 99 -38.3811 100 -38.3812 101 -38.3811 102 -38.3812 103 -38.1184 104 -38.1185 105 -38.1184 106 -38.1185 107 -38.3158 108 -38.3159 109 -38.3158 110 -38.3159 111 -38.9214 112 -38.9214 113 -38.9214 114 -38.9214 115 -38.7334 116 -38.7334 117 -38.7334 118 -38.7334 119 -38.4284 120 -38.4284 121 -38.4284 122 -38.4284 123 -38.2343 124 -38.2342 125 -38.2343 126 -38.2342 127 -38.4276 128 -38.4276 129 -38.5577 130 -38.5577 E-fermi : -0.0349 XC(G=0): -8.6727 alpha+bet : -7.9249 Fermi energy: -0.0349126101 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9762 2.00000 2 -27.9762 2.00000 3 -27.6443 2.00000 4 -27.6442 2.00000 5 -27.5491 2.00000 6 -27.5491 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4703 2.00000 10 -23.4609 2.00000 11 -23.4022 2.00000 12 -23.3990 2.00000 13 -23.1218 2.00000 14 -23.1162 2.00000 15 -23.0615 2.00000 16 -23.0566 2.00000 17 -19.9915 2.00000 18 -19.9563 2.00000 19 -19.9285 2.00000 20 -19.8877 2.00000 21 -19.7803 2.00000 22 -19.7585 2.00000 23 -19.7248 2.00000 24 -19.7218 2.00000 25 -19.6867 2.00000 26 -19.6597 2.00000 27 -19.6270 2.00000 28 -19.6246 2.00000 29 -19.5528 2.00000 30 -19.5381 2.00000 31 -19.5348 2.00000 32 -19.5292 2.00000 33 -19.5255 2.00000 34 -19.5055 2.00000 35 -19.4781 2.00000 36 -19.4692 2.00000 37 -19.3055 2.00000 38 -19.2740 2.00000 39 -19.2265 2.00000 40 -19.2247 2.00000 41 -19.2204 2.00000 42 -19.2086 2.00000 43 -19.1875 2.00000 44 -19.1846 2.00000 45 -19.1731 2.00000 46 -19.1722 2.00000 47 -19.1182 2.00000 48 -19.1066 2.00000 49 -19.0901 2.00000 50 -19.0514 2.00000 51 -18.9651 2.00000 52 -18.9273 2.00000 53 -18.9260 2.00000 54 -18.9161 2.00000 55 -18.8777 2.00000 56 -18.8644 2.00000 57 -18.8595 2.00000 58 -18.8568 2.00000 59 -18.8252 2.00000 60 -18.8051 2.00000 61 -18.7692 2.00000 62 -18.7446 2.00000 63 -13.4265 2.00000 64 -13.4250 2.00000 65 -12.8717 2.00000 66 -12.8665 2.00000 67 -12.7930 2.00000 68 -12.7903 2.00000 69 -12.7305 2.00000 70 -12.7282 2.00000 71 -11.4892 2.00000 72 -11.4891 2.00000 73 -11.4831 2.00000 74 -11.4808 2.00000 75 -11.4506 2.00000 76 -11.4505 2.00000 77 -11.1825 2.00000 78 -11.1774 2.00000 79 -11.1581 2.00000 80 -11.1527 2.00000 81 -11.1520 2.00000 82 -11.1482 2.00000 83 -11.1285 2.00000 84 -11.1240 2.00000 85 -11.0985 2.00000 86 -11.0949 2.00000 87 -11.0689 2.00000 88 -11.0650 2.00000 89 -11.0459 2.00000 90 -11.0414 2.00000 91 -11.0390 2.00000 92 -11.0389 2.00000 93 -11.0301 2.00000 94 -11.0281 2.00000 95 -9.4777 2.00000 96 -9.3032 2.00000 97 -9.2737 2.00000 98 -9.0981 2.00000 99 -9.0640 2.00000 100 -8.8219 2.00000 101 -8.8152 2.00000 102 -8.6664 2.00000 103 -8.0521 2.00000 104 -7.8887 2.00000 105 -7.8394 2.00000 106 -7.7114 2.00000 107 -7.6769 2.00000 108 -7.6763 2.00000 109 -7.6339 2.00000 110 -7.5998 2.00000 111 -7.5753 2.00000 112 -7.5076 2.00000 113 -7.4713 2.00000 114 -7.4375 2.00000 115 -7.4282 2.00000 116 -7.4169 2.00000 117 -7.3898 2.00000 118 -7.3300 2.00000 119 -7.3149 2.00000 120 -7.2833 2.00000 121 -7.2559 2.00000 122 -7.1765 2.00000 123 -7.1761 2.00000 124 -7.0591 2.00000 125 -7.0223 2.00000 126 -6.9706 2.00000 127 -6.9702 2.00000 128 -6.8519 2.00000 129 -6.7864 2.00000 130 -6.7432 2.00000 131 -6.6470 2.00000 132 -6.6438 2.00000 133 -6.6370 2.00000 134 -6.5923 2.00000 135 -6.5658 2.00000 136 -6.5206 2.00000 137 -6.3757 2.00000 138 -6.3693 2.00000 139 -6.3410 2.00000 140 -6.2391 2.00000 141 -6.2157 2.00000 142 -6.2006 2.00000 143 -6.0922 2.00000 144 -6.0817 2.00000 145 -5.9398 2.00000 146 -5.9394 2.00000 147 -5.7490 2.00000 148 -5.7065 2.00000 149 -5.3453 2.00000 150 -5.3062 2.00000 151 -5.1729 2.00000 152 -5.1504 2.00000 153 -4.9380 2.00000 154 -4.8616 2.00000 155 -4.8576 2.00000 156 -4.8416 2.00000 157 -4.7782 2.00000 158 -4.6714 2.00000 159 -4.6032 2.00000 160 -4.5780 2.00000 161 -4.5664 2.00000 162 -4.5024 2.00000 163 -4.4448 2.00000 164 -4.4125 2.00000 165 -4.3362 2.00000 166 -4.2961 2.00000 167 -4.1412 2.00000 168 -4.1288 2.00000 169 -3.8254 2.00000 170 -3.7530 2.00000 171 -3.7368 2.00000 172 -3.7004 2.00000 173 -3.6473 2.00000 174 -3.6046 2.00000 175 -3.5384 2.00000 176 -3.5014 2.00000 177 -3.4821 2.00000 178 -3.4537 2.00000 179 -3.4214 2.00000 180 -3.3610 2.00000 181 -3.2765 2.00000 182 -3.2635 2.00000 183 -3.2494 2.00000 184 -3.2367 2.00000 185 -3.2104 2.00000 186 -3.1869 2.00000 187 -3.1834 2.00000 188 -3.1414 2.00000 189 -3.1318 2.00000 190 -3.0998 2.00000 191 -3.0662 2.00000 192 -2.9938 2.00000 193 -2.9803 2.00000 194 -2.9706 2.00000 195 -2.9112 2.00000 196 -2.8623 2.00000 197 -2.8327 2.00000 198 -2.8325 2.00000 199 -2.8219 2.00000 200 -2.7559 2.00000 201 -2.7452 2.00000 202 -2.6873 2.00000 203 -2.5835 2.00000 204 -2.5739 2.00000 205 -2.5580 2.00000 206 -2.5308 2.00000 207 -2.5244 2.00000 208 -2.5012 2.00000 209 -2.4035 2.00000 210 -2.3841 2.00000 211 -2.3190 2.00000 212 -2.2780 2.00000 213 -2.2648 2.00000 214 -2.2379 2.00000 215 -2.2202 2.00000 216 -2.2096 2.00000 217 -2.1487 2.00000 218 -2.1307 2.00000 219 -2.0711 2.00000 220 -2.0105 2.00000 221 -1.9715 2.00000 222 -1.9559 2.00000 223 -1.9114 2.00000 224 -1.7603 2.00000 225 -1.7602 2.00000 226 -1.7578 2.00000 227 -1.7309 2.00000 228 -1.6896 2.00000 229 -1.5827 2.00000 230 -1.5717 2.00000 231 -1.5442 2.00000 232 -1.5354 2.00000 233 -1.4996 2.00000 234 -1.4885 2.00000 235 -1.4040 2.00000 236 -1.3805 2.00000 237 -1.3275 2.00000 238 -1.2792 2.00000 239 -1.2622 2.00000 240 -1.2309 2.00000 241 -1.2108 2.00000 242 -1.1922 2.00000 243 -1.1916 2.00000 244 -1.1834 2.00000 245 -1.1406 2.00000 246 -1.0948 2.00000 247 -1.0823 2.00000 248 -1.0579 2.00000 249 -1.0555 2.00000 250 -1.0442 2.00000 251 -1.0371 2.00000 252 -0.9678 2.00000 253 -0.9676 2.00000 254 -0.9576 2.00000 255 -0.9477 2.00000 256 -0.9173 2.00000 257 -0.9070 2.00000 258 -0.8834 2.00000 259 -0.8734 2.00000 260 -0.8641 2.00000 261 -0.8502 2.00000 262 -0.8498 2.00000 263 -0.8359 2.00000 264 -0.8266 2.00000 265 -0.8101 2.00000 266 -0.8047 2.00000 267 -0.7446 2.00000 268 -0.7348 2.00000 269 -0.7113 2.00000 270 -0.7034 2.00000 271 -0.6603 2.00000 272 -0.6476 2.00000 273 -0.6466 2.00000 274 -0.6318 2.00000 275 -0.5670 2.00000 276 -0.5520 2.00000 277 -0.5435 2.00000 278 -0.5396 2.00000 279 -0.3647 2.00000 280 -0.3507 2.00000 281 4.6663 0.00000 282 5.7965 0.00000 283 6.0172 0.00000 284 6.3029 0.00000 285 6.4156 0.00000 286 6.6097 0.00000 287 6.6478 0.00000 288 6.7290 0.00000 289 6.8778 0.00000 290 6.9385 0.00000 291 7.0786 0.00000 292 7.1479 0.00000 293 7.1524 0.00000 294 7.2236 0.00000 295 7.3214 0.00000 296 7.3309 0.00000 297 7.3839 0.00000 298 7.4404 0.00000 299 7.6095 0.00000 300 7.6687 0.00000 301 7.6811 0.00000 302 7.7036 0.00000 303 7.7799 0.00000 304 7.7849 0.00000 305 7.7852 0.00000 306 7.8160 0.00000 307 7.8398 0.00000 308 7.9175 0.00000 309 7.9430 0.00000 310 8.0133 0.00000 311 8.0157 0.00000 312 8.0393 0.00000 313 8.0605 0.00000 314 8.1050 0.00000 315 8.1506 0.00000 316 8.1629 0.00000 317 8.1654 0.00000 318 8.1807 0.00000 319 8.2164 0.00000 320 8.2798 0.00000 321 8.2807 0.00000 322 8.2864 0.00000 323 8.3369 0.00000 324 8.4358 0.00000 325 8.4371 0.00000 326 8.4425 0.00000 327 8.4868 0.00000 328 8.5040 0.00000 329 8.5339 0.00000 330 8.6207 0.00000 331 8.6747 0.00000 332 8.6797 0.00000 333 8.6934 0.00000 334 8.7025 0.00000 335 8.7369 0.00000 336 8.7758 0.00000 337 8.8024 0.00000 338 8.8085 0.00000 339 8.9304 0.00000 340 8.9404 0.00000 341 8.9421 0.00000 342 8.9697 0.00000 343 9.0033 0.00000 344 9.0195 0.00000 345 9.0420 0.00000 346 9.0522 0.00000 347 9.1280 0.00000 348 9.1676 0.00000 349 9.1869 0.00000 350 9.2157 0.00000 351 9.2405 0.00000 352 9.2614 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9762 2.00000 2 -27.9762 2.00000 3 -27.6443 2.00000 4 -27.6443 2.00000 5 -27.5491 2.00000 6 -27.5491 2.00000 7 -27.5427 2.00000 8 -27.5427 2.00000 9 -23.4695 2.00000 10 -23.4617 2.00000 11 -23.4030 2.00000 12 -23.3982 2.00000 13 -23.1223 2.00000 14 -23.1157 2.00000 15 -23.0609 2.00000 16 -23.0572 2.00000 17 -19.9913 2.00000 18 -19.9566 2.00000 19 -19.9280 2.00000 20 -19.8887 2.00000 21 -19.7783 2.00000 22 -19.7577 2.00000 23 -19.7254 2.00000 24 -19.7234 2.00000 25 -19.6869 2.00000 26 -19.6586 2.00000 27 -19.6275 2.00000 28 -19.6266 2.00000 29 -19.5539 2.00000 30 -19.5372 2.00000 31 -19.5368 2.00000 32 -19.5281 2.00000 33 -19.5223 2.00000 34 -19.5073 2.00000 35 -19.4733 2.00000 36 -19.4729 2.00000 37 -19.3028 2.00000 38 -19.2760 2.00000 39 -19.2301 2.00000 40 -19.2246 2.00000 41 -19.2191 2.00000 42 -19.2112 2.00000 43 -19.1883 2.00000 44 -19.1835 2.00000 45 -19.1731 2.00000 46 -19.1702 2.00000 47 -19.1127 2.00000 48 -19.1126 2.00000 49 -19.0824 2.00000 50 -19.0572 2.00000 51 -18.9646 2.00000 52 -18.9274 2.00000 53 -18.9268 2.00000 54 -18.9164 2.00000 55 -18.8783 2.00000 56 -18.8636 2.00000 57 -18.8587 2.00000 58 -18.8569 2.00000 59 -18.8254 2.00000 60 -18.8050 2.00000 61 -18.7693 2.00000 62 -18.7448 2.00000 63 -13.4257 2.00000 64 -13.4257 2.00000 65 -12.8695 2.00000 66 -12.8688 2.00000 67 -12.7919 2.00000 68 -12.7914 2.00000 69 -12.7294 2.00000 70 -12.7289 2.00000 71 -11.4894 2.00000 72 -11.4891 2.00000 73 -11.4824 2.00000 74 -11.4815 2.00000 75 -11.4507 2.00000 76 -11.4505 2.00000 77 -11.1804 2.00000 78 -11.1802 2.00000 79 -11.1581 2.00000 80 -11.1579 2.00000 81 -11.1467 2.00000 82 -11.1466 2.00000 83 -11.1275 2.00000 84 -11.1273 2.00000 85 -11.0963 2.00000 86 -11.0963 2.00000 87 -11.0669 2.00000 88 -11.0669 2.00000 89 -11.0441 2.00000 90 -11.0437 2.00000 91 -11.0392 2.00000 92 -11.0390 2.00000 93 -11.0290 2.00000 94 -11.0290 2.00000 95 -9.4686 2.00000 96 -9.3261 2.00000 97 -9.2593 2.00000 98 -9.1300 2.00000 99 -9.0068 2.00000 100 -8.8749 2.00000 101 -8.7861 2.00000 102 -8.6703 2.00000 103 -8.0390 2.00000 104 -7.9164 2.00000 105 -7.8411 2.00000 106 -7.6927 2.00000 107 -7.6820 2.00000 108 -7.6668 2.00000 109 -7.6277 2.00000 110 -7.6214 2.00000 111 -7.5468 2.00000 112 -7.5355 2.00000 113 -7.4649 2.00000 114 -7.4234 2.00000 115 -7.4127 2.00000 116 -7.4085 2.00000 117 -7.3743 2.00000 118 -7.3668 2.00000 119 -7.3023 2.00000 120 -7.2926 2.00000 121 -7.2419 2.00000 122 -7.1928 2.00000 123 -7.1511 2.00000 124 -7.0804 2.00000 125 -7.0122 2.00000 126 -6.9941 2.00000 127 -6.9728 2.00000 128 -6.9325 2.00000 129 -6.7343 2.00000 130 -6.7153 2.00000 131 -6.6809 2.00000 132 -6.6424 2.00000 133 -6.6097 2.00000 134 -6.5747 2.00000 135 -6.5528 2.00000 136 -6.5193 2.00000 137 -6.4201 2.00000 138 -6.3512 2.00000 139 -6.3428 2.00000 140 -6.2352 2.00000 141 -6.2254 2.00000 142 -6.2004 2.00000 143 -6.0865 2.00000 144 -6.0845 2.00000 145 -5.9473 2.00000 146 -5.9300 2.00000 147 -5.7396 2.00000 148 -5.7161 2.00000 149 -5.3336 2.00000 150 -5.3136 2.00000 151 -5.1953 2.00000 152 -5.1462 2.00000 153 -4.9078 2.00000 154 -4.8924 2.00000 155 -4.8525 2.00000 156 -4.7939 2.00000 157 -4.7629 2.00000 158 -4.7220 2.00000 159 -4.5914 2.00000 160 -4.5757 2.00000 161 -4.5433 2.00000 162 -4.5259 2.00000 163 -4.4333 2.00000 164 -4.4237 2.00000 165 -4.3253 2.00000 166 -4.3245 2.00000 167 -4.1502 2.00000 168 -4.1238 2.00000 169 -3.8355 2.00000 170 -3.7679 2.00000 171 -3.7155 2.00000 172 -3.6970 2.00000 173 -3.6382 2.00000 174 -3.6090 2.00000 175 -3.5609 2.00000 176 -3.5245 2.00000 177 -3.4675 2.00000 178 -3.4567 2.00000 179 -3.4115 2.00000 180 -3.3840 2.00000 181 -3.2691 2.00000 182 -3.2548 2.00000 183 -3.2330 2.00000 184 -3.2293 2.00000 185 -3.1907 2.00000 186 -3.1770 2.00000 187 -3.1708 2.00000 188 -3.1698 2.00000 189 -3.1328 2.00000 190 -3.0996 2.00000 191 -3.0693 2.00000 192 -2.9878 2.00000 193 -2.9809 2.00000 194 -2.9512 2.00000 195 -2.9244 2.00000 196 -2.8922 2.00000 197 -2.8725 2.00000 198 -2.8286 2.00000 199 -2.7983 2.00000 200 -2.7384 2.00000 201 -2.7119 2.00000 202 -2.7012 2.00000 203 -2.5779 2.00000 204 -2.5644 2.00000 205 -2.5508 2.00000 206 -2.5383 2.00000 207 -2.5221 2.00000 208 -2.5067 2.00000 209 -2.4152 2.00000 210 -2.3793 2.00000 211 -2.3028 2.00000 212 -2.3007 2.00000 213 -2.2470 2.00000 214 -2.2404 2.00000 215 -2.2088 2.00000 216 -2.2006 2.00000 217 -2.1569 2.00000 218 -2.1256 2.00000 219 -2.1209 2.00000 220 -1.9954 2.00000 221 -1.9830 2.00000 222 -1.9491 2.00000 223 -1.8967 2.00000 224 -1.7705 2.00000 225 -1.7682 2.00000 226 -1.7566 2.00000 227 -1.7172 2.00000 228 -1.7085 2.00000 229 -1.5770 2.00000 230 -1.5753 2.00000 231 -1.5322 2.00000 232 -1.5281 2.00000 233 -1.5101 2.00000 234 -1.4567 2.00000 235 -1.4030 2.00000 236 -1.3957 2.00000 237 -1.3294 2.00000 238 -1.2796 2.00000 239 -1.2743 2.00000 240 -1.2222 2.00000 241 -1.2190 2.00000 242 -1.1927 2.00000 243 -1.1853 2.00000 244 -1.1662 2.00000 245 -1.1313 2.00000 246 -1.1119 2.00000 247 -1.1006 2.00000 248 -1.0804 2.00000 249 -1.0465 2.00000 250 -1.0170 2.00000 251 -1.0167 2.00000 252 -1.0060 2.00000 253 -0.9821 2.00000 254 -0.9605 2.00000 255 -0.9317 2.00000 256 -0.9266 2.00000 257 -0.9193 2.00000 258 -0.8956 2.00000 259 -0.8836 2.00000 260 -0.8574 2.00000 261 -0.8548 2.00000 262 -0.8246 2.00000 263 -0.8171 2.00000 264 -0.7996 2.00000 265 -0.7904 2.00000 266 -0.7786 2.00000 267 -0.7713 2.00000 268 -0.7456 2.00000 269 -0.7205 2.00000 270 -0.7171 2.00000 271 -0.6827 2.00000 272 -0.6530 2.00000 273 -0.6510 2.00000 274 -0.6235 2.00000 275 -0.5733 2.00000 276 -0.5602 2.00000 277 -0.5559 2.00000 278 -0.4894 2.00000 279 -0.3733 2.00000 280 -0.3622 2.00000 281 5.0201 0.00000 282 5.1872 0.00000 283 6.1141 0.00000 284 6.2037 0.00000 285 6.4374 0.00000 286 6.6248 0.00000 287 6.6558 0.00000 288 6.7851 0.00000 289 6.9291 0.00000 290 7.0341 0.00000 291 7.1246 0.00000 292 7.2175 0.00000 293 7.2882 0.00000 294 7.3063 0.00000 295 7.3230 0.00000 296 7.3737 0.00000 297 7.3972 0.00000 298 7.5105 0.00000 299 7.5708 0.00000 300 7.5737 0.00000 301 7.6424 0.00000 302 7.6482 0.00000 303 7.7228 0.00000 304 7.7699 0.00000 305 7.7937 0.00000 306 7.8018 0.00000 307 7.8895 0.00000 308 7.9203 0.00000 309 7.9227 0.00000 310 7.9629 0.00000 311 7.9674 0.00000 312 8.0098 0.00000 313 8.0559 0.00000 314 8.0603 0.00000 315 8.0881 0.00000 316 8.1093 0.00000 317 8.1508 0.00000 318 8.2072 0.00000 319 8.2252 0.00000 320 8.2571 0.00000 321 8.3199 0.00000 322 8.3362 0.00000 323 8.3661 0.00000 324 8.4079 0.00000 325 8.4478 0.00000 326 8.4677 0.00000 327 8.4997 0.00000 328 8.5011 0.00000 329 8.5405 0.00000 330 8.5487 0.00000 331 8.5800 0.00000 332 8.6554 0.00000 333 8.6591 0.00000 334 8.7178 0.00000 335 8.7361 0.00000 336 8.8010 0.00000 337 8.8091 0.00000 338 8.8564 0.00000 339 8.8736 0.00000 340 8.9442 0.00000 341 8.9545 0.00000 342 8.9873 0.00000 343 8.9970 0.00000 344 9.0272 0.00000 345 9.0300 0.00000 346 9.0482 0.00000 347 9.1466 0.00000 348 9.1843 0.00000 349 9.2025 0.00000 350 9.2169 0.00000 351 9.2331 0.00000 352 9.2613 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9762 2.00000 2 -27.9762 2.00000 3 -27.6443 2.00000 4 -27.6443 2.00000 5 -27.5491 2.00000 6 -27.5491 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4688 2.00000 10 -23.4625 2.00000 11 -23.4039 2.00000 12 -23.3974 2.00000 13 -23.1228 2.00000 14 -23.1151 2.00000 15 -23.0604 2.00000 16 -23.0578 2.00000 17 -19.9919 2.00000 18 -19.9559 2.00000 19 -19.9282 2.00000 20 -19.8882 2.00000 21 -19.7764 2.00000 22 -19.7581 2.00000 23 -19.7266 2.00000 24 -19.7243 2.00000 25 -19.6874 2.00000 26 -19.6573 2.00000 27 -19.6294 2.00000 28 -19.6271 2.00000 29 -19.5544 2.00000 30 -19.5392 2.00000 31 -19.5366 2.00000 32 -19.5257 2.00000 33 -19.5192 2.00000 34 -19.5103 2.00000 35 -19.4732 2.00000 36 -19.4726 2.00000 37 -19.2991 2.00000 38 -19.2780 2.00000 39 -19.2351 2.00000 40 -19.2268 2.00000 41 -19.2159 2.00000 42 -19.2129 2.00000 43 -19.1899 2.00000 44 -19.1788 2.00000 45 -19.1742 2.00000 46 -19.1703 2.00000 47 -19.1176 2.00000 48 -19.1036 2.00000 49 -19.0778 2.00000 50 -19.0642 2.00000 51 -18.9651 2.00000 52 -18.9271 2.00000 53 -18.9265 2.00000 54 -18.9172 2.00000 55 -18.8789 2.00000 56 -18.8625 2.00000 57 -18.8581 2.00000 58 -18.8574 2.00000 59 -18.8256 2.00000 60 -18.8049 2.00000 61 -18.7694 2.00000 62 -18.7449 2.00000 63 -13.4265 2.00000 64 -13.4249 2.00000 65 -12.8713 2.00000 66 -12.8670 2.00000 67 -12.7923 2.00000 68 -12.7907 2.00000 69 -12.7308 2.00000 70 -12.7276 2.00000 71 -11.4898 2.00000 72 -11.4888 2.00000 73 -11.4822 2.00000 74 -11.4817 2.00000 75 -11.4507 2.00000 76 -11.4504 2.00000 77 -11.1823 2.00000 78 -11.1777 2.00000 79 -11.1577 2.00000 80 -11.1536 2.00000 81 -11.1527 2.00000 82 -11.1477 2.00000 83 -11.1293 2.00000 84 -11.1235 2.00000 85 -11.0981 2.00000 86 -11.0959 2.00000 87 -11.0692 2.00000 88 -11.0646 2.00000 89 -11.0463 2.00000 90 -11.0409 2.00000 91 -11.0398 2.00000 92 -11.0384 2.00000 93 -11.0300 2.00000 94 -11.0282 2.00000 95 -9.4781 2.00000 96 -9.2964 2.00000 97 -9.2636 2.00000 98 -9.1150 2.00000 99 -9.0362 2.00000 100 -8.8604 2.00000 101 -8.8506 2.00000 102 -8.6152 2.00000 103 -8.0438 2.00000 104 -7.9033 2.00000 105 -7.8471 2.00000 106 -7.7246 2.00000 107 -7.6708 2.00000 108 -7.6701 2.00000 109 -7.6286 2.00000 110 -7.6054 2.00000 111 -7.5982 2.00000 112 -7.4741 2.00000 113 -7.4475 2.00000 114 -7.4338 2.00000 115 -7.4253 2.00000 116 -7.4081 2.00000 117 -7.3772 2.00000 118 -7.3395 2.00000 119 -7.2943 2.00000 120 -7.2818 2.00000 121 -7.2400 2.00000 122 -7.2273 2.00000 123 -7.1921 2.00000 124 -7.0839 2.00000 125 -7.0142 2.00000 126 -6.9739 2.00000 127 -6.9609 2.00000 128 -6.8876 2.00000 129 -6.8121 2.00000 130 -6.7509 2.00000 131 -6.6374 2.00000 132 -6.6302 2.00000 133 -6.6021 2.00000 134 -6.5650 2.00000 135 -6.5382 2.00000 136 -6.5318 2.00000 137 -6.4206 2.00000 138 -6.3632 2.00000 139 -6.3490 2.00000 140 -6.2317 2.00000 141 -6.2227 2.00000 142 -6.1934 2.00000 143 -6.0964 2.00000 144 -6.0781 2.00000 145 -5.9573 2.00000 146 -5.9175 2.00000 147 -5.7305 2.00000 148 -5.7260 2.00000 149 -5.3614 2.00000 150 -5.2654 2.00000 151 -5.2184 2.00000 152 -5.1422 2.00000 153 -4.9332 2.00000 154 -4.8969 2.00000 155 -4.8089 2.00000 156 -4.7956 2.00000 157 -4.7771 2.00000 158 -4.6786 2.00000 159 -4.6444 2.00000 160 -4.5644 2.00000 161 -4.5262 2.00000 162 -4.5157 2.00000 163 -4.5028 2.00000 164 -4.3652 2.00000 165 -4.3421 2.00000 166 -4.3314 2.00000 167 -4.1554 2.00000 168 -4.1186 2.00000 169 -3.8505 2.00000 170 -3.7433 2.00000 171 -3.7373 2.00000 172 -3.6903 2.00000 173 -3.6383 2.00000 174 -3.6313 2.00000 175 -3.5251 2.00000 176 -3.5073 2.00000 177 -3.4999 2.00000 178 -3.4250 2.00000 179 -3.4104 2.00000 180 -3.4076 2.00000 181 -3.2938 2.00000 182 -3.2698 2.00000 183 -3.2334 2.00000 184 -3.2227 2.00000 185 -3.1985 2.00000 186 -3.1729 2.00000 187 -3.1668 2.00000 188 -3.1559 2.00000 189 -3.1063 2.00000 190 -3.0972 2.00000 191 -3.0770 2.00000 192 -3.0115 2.00000 193 -2.9963 2.00000 194 -2.9381 2.00000 195 -2.9122 2.00000 196 -2.8831 2.00000 197 -2.8616 2.00000 198 -2.8152 2.00000 199 -2.7882 2.00000 200 -2.7331 2.00000 201 -2.7315 2.00000 202 -2.6813 2.00000 203 -2.5811 2.00000 204 -2.5741 2.00000 205 -2.5571 2.00000 206 -2.5441 2.00000 207 -2.5295 2.00000 208 -2.4895 2.00000 209 -2.4272 2.00000 210 -2.3770 2.00000 211 -2.3233 2.00000 212 -2.2671 2.00000 213 -2.2559 2.00000 214 -2.2456 2.00000 215 -2.1988 2.00000 216 -2.1978 2.00000 217 -2.1912 2.00000 218 -2.1142 2.00000 219 -2.0614 2.00000 220 -2.0237 2.00000 221 -1.9673 2.00000 222 -1.9593 2.00000 223 -1.9137 2.00000 224 -1.7830 2.00000 225 -1.7597 2.00000 226 -1.7560 2.00000 227 -1.7545 2.00000 228 -1.6926 2.00000 229 -1.5836 2.00000 230 -1.5600 2.00000 231 -1.5359 2.00000 232 -1.5161 2.00000 233 -1.5154 2.00000 234 -1.4509 2.00000 235 -1.4022 2.00000 236 -1.3904 2.00000 237 -1.3407 2.00000 238 -1.2751 2.00000 239 -1.2676 2.00000 240 -1.2551 2.00000 241 -1.2305 2.00000 242 -1.1974 2.00000 243 -1.1756 2.00000 244 -1.1697 2.00000 245 -1.1320 2.00000 246 -1.1103 2.00000 247 -1.0722 2.00000 248 -1.0644 2.00000 249 -1.0607 2.00000 250 -1.0381 2.00000 251 -1.0105 2.00000 252 -1.0010 2.00000 253 -0.9611 2.00000 254 -0.9585 2.00000 255 -0.9518 2.00000 256 -0.9114 2.00000 257 -0.9081 2.00000 258 -0.8896 2.00000 259 -0.8796 2.00000 260 -0.8788 2.00000 261 -0.8740 2.00000 262 -0.8423 2.00000 263 -0.8328 2.00000 264 -0.8023 2.00000 265 -0.7836 2.00000 266 -0.7741 2.00000 267 -0.7697 2.00000 268 -0.7185 2.00000 269 -0.7106 2.00000 270 -0.7007 2.00000 271 -0.6821 2.00000 272 -0.6790 2.00000 273 -0.6528 2.00000 274 -0.6226 2.00000 275 -0.5843 2.00000 276 -0.5598 2.00000 277 -0.5556 2.00000 278 -0.4947 2.00000 279 -0.3696 2.00000 280 -0.3545 2.00000 281 5.2038 0.00000 282 5.4106 0.00000 283 5.4524 0.00000 284 5.9938 0.00000 285 6.5632 0.00000 286 6.6634 0.00000 287 6.8782 0.00000 288 6.9447 0.00000 289 6.9766 0.00000 290 7.1037 0.00000 291 7.1357 0.00000 292 7.1562 0.00000 293 7.2879 0.00000 294 7.3673 0.00000 295 7.3812 0.00000 296 7.3856 0.00000 297 7.4066 0.00000 298 7.4543 0.00000 299 7.4612 0.00000 300 7.5540 0.00000 301 7.5917 0.00000 302 7.7441 0.00000 303 7.7514 0.00000 304 7.7733 0.00000 305 7.8056 0.00000 306 7.8449 0.00000 307 7.8634 0.00000 308 7.9111 0.00000 309 7.9163 0.00000 310 7.9533 0.00000 311 7.9914 0.00000 312 8.0045 0.00000 313 8.0400 0.00000 314 8.0587 0.00000 315 8.0846 0.00000 316 8.0902 0.00000 317 8.1473 0.00000 318 8.1505 0.00000 319 8.1845 0.00000 320 8.2505 0.00000 321 8.2563 0.00000 322 8.2711 0.00000 323 8.4117 0.00000 324 8.4123 0.00000 325 8.4389 0.00000 326 8.4705 0.00000 327 8.5003 0.00000 328 8.5130 0.00000 329 8.5765 0.00000 330 8.5938 0.00000 331 8.6396 0.00000 332 8.7020 0.00000 333 8.7070 0.00000 334 8.7423 0.00000 335 8.7524 0.00000 336 8.7849 0.00000 337 8.8047 0.00000 338 8.8076 0.00000 339 8.8301 0.00000 340 8.8490 0.00000 341 8.9139 0.00000 342 8.9160 0.00000 343 8.9346 0.00000 344 9.0379 0.00000 345 9.0620 0.00000 346 9.0653 0.00000 347 9.0717 0.00000 348 9.1065 0.00000 349 9.1489 0.00000 350 9.2094 0.00000 351 9.2467 0.00000 352 9.2488 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9762 2.00000 2 -27.9762 2.00000 3 -27.6443 2.00000 4 -27.6442 2.00000 5 -27.5491 2.00000 6 -27.5490 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4700 2.00000 10 -23.4606 2.00000 11 -23.4020 2.00000 12 -23.3989 2.00000 13 -23.1220 2.00000 14 -23.1165 2.00000 15 -23.0616 2.00000 16 -23.0568 2.00000 17 -19.9995 2.00000 18 -19.9666 2.00000 19 -19.9215 2.00000 20 -19.8772 2.00000 21 -19.7738 2.00000 22 -19.7668 2.00000 23 -19.7216 2.00000 24 -19.7195 2.00000 25 -19.6793 2.00000 26 -19.6660 2.00000 27 -19.6268 2.00000 28 -19.6234 2.00000 29 -19.5595 2.00000 30 -19.5562 2.00000 31 -19.5295 2.00000 32 -19.5272 2.00000 33 -19.5271 2.00000 34 -19.4865 2.00000 35 -19.4771 2.00000 36 -19.4706 2.00000 37 -19.3010 2.00000 38 -19.2729 2.00000 39 -19.2261 2.00000 40 -19.2247 2.00000 41 -19.2190 2.00000 42 -19.2097 2.00000 43 -19.1897 2.00000 44 -19.1867 2.00000 45 -19.1724 2.00000 46 -19.1612 2.00000 47 -19.1132 2.00000 48 -19.1078 2.00000 49 -19.0976 2.00000 50 -19.0562 2.00000 51 -18.9639 2.00000 52 -18.9299 2.00000 53 -18.9273 2.00000 54 -18.9189 2.00000 55 -18.8779 2.00000 56 -18.8642 2.00000 57 -18.8603 2.00000 58 -18.8602 2.00000 59 -18.8245 2.00000 60 -18.8042 2.00000 61 -18.7692 2.00000 62 -18.7447 2.00000 63 -13.4288 2.00000 64 -13.4283 2.00000 65 -12.8738 2.00000 66 -12.8689 2.00000 67 -12.7831 2.00000 68 -12.7823 2.00000 69 -12.7310 2.00000 70 -12.7269 2.00000 71 -11.4903 2.00000 72 -11.4896 2.00000 73 -11.4832 2.00000 74 -11.4813 2.00000 75 -11.4542 2.00000 76 -11.4537 2.00000 77 -11.1825 2.00000 78 -11.1776 2.00000 79 -11.1586 2.00000 80 -11.1530 2.00000 81 -11.1518 2.00000 82 -11.1481 2.00000 83 -11.1301 2.00000 84 -11.1248 2.00000 85 -11.0984 2.00000 86 -11.0948 2.00000 87 -11.0691 2.00000 88 -11.0646 2.00000 89 -11.0450 2.00000 90 -11.0416 2.00000 91 -11.0405 2.00000 92 -11.0390 2.00000 93 -11.0303 2.00000 94 -11.0276 2.00000 95 -9.4375 2.00000 96 -9.2476 2.00000 97 -9.2304 2.00000 98 -9.0954 2.00000 99 -9.0468 2.00000 100 -8.8925 2.00000 101 -8.8866 2.00000 102 -8.7275 2.00000 103 -8.0136 2.00000 104 -7.9394 2.00000 105 -7.8987 2.00000 106 -7.7081 2.00000 107 -7.7023 2.00000 108 -7.6580 2.00000 109 -7.6321 2.00000 110 -7.5965 2.00000 111 -7.5728 2.00000 112 -7.4935 2.00000 113 -7.4827 2.00000 114 -7.4378 2.00000 115 -7.4243 2.00000 116 -7.4080 2.00000 117 -7.3766 2.00000 118 -7.3279 2.00000 119 -7.2963 2.00000 120 -7.2907 2.00000 121 -7.2624 2.00000 122 -7.1807 2.00000 123 -7.1471 2.00000 124 -7.0807 2.00000 125 -7.0435 2.00000 126 -6.9403 2.00000 127 -6.9084 2.00000 128 -6.8920 2.00000 129 -6.7484 2.00000 130 -6.7150 2.00000 131 -6.6854 2.00000 132 -6.6466 2.00000 133 -6.5878 2.00000 134 -6.5802 2.00000 135 -6.5527 2.00000 136 -6.5117 2.00000 137 -6.3967 2.00000 138 -6.3412 2.00000 139 -6.2856 2.00000 140 -6.2765 2.00000 141 -6.2678 2.00000 142 -6.1590 2.00000 143 -6.1331 2.00000 144 -6.1290 2.00000 145 -5.9476 2.00000 146 -5.9284 2.00000 147 -5.7445 2.00000 148 -5.7030 2.00000 149 -5.3527 2.00000 150 -5.2773 2.00000 151 -5.1527 2.00000 152 -5.1285 2.00000 153 -4.9725 2.00000 154 -4.8787 2.00000 155 -4.8209 2.00000 156 -4.8190 2.00000 157 -4.8008 2.00000 158 -4.6600 2.00000 159 -4.6287 2.00000 160 -4.5900 2.00000 161 -4.5629 2.00000 162 -4.5390 2.00000 163 -4.4594 2.00000 164 -4.3608 2.00000 165 -4.3132 2.00000 166 -4.2775 2.00000 167 -4.2316 2.00000 168 -4.2046 2.00000 169 -3.8152 2.00000 170 -3.8066 2.00000 171 -3.7696 2.00000 172 -3.6557 2.00000 173 -3.6042 2.00000 174 -3.5695 2.00000 175 -3.5022 2.00000 176 -3.4670 2.00000 177 -3.4068 2.00000 178 -3.3607 2.00000 179 -3.3550 2.00000 180 -3.3131 2.00000 181 -3.3049 2.00000 182 -3.2638 2.00000 183 -3.2103 2.00000 184 -3.2069 2.00000 185 -3.1909 2.00000 186 -3.1881 2.00000 187 -3.1498 2.00000 188 -3.1455 2.00000 189 -3.1244 2.00000 190 -3.1123 2.00000 191 -3.0754 2.00000 192 -3.0524 2.00000 193 -3.0390 2.00000 194 -2.9719 2.00000 195 -2.9447 2.00000 196 -2.9177 2.00000 197 -2.8933 2.00000 198 -2.8690 2.00000 199 -2.8080 2.00000 200 -2.7758 2.00000 201 -2.7419 2.00000 202 -2.6654 2.00000 203 -2.6308 2.00000 204 -2.6126 2.00000 205 -2.6101 2.00000 206 -2.6031 2.00000 207 -2.5351 2.00000 208 -2.5223 2.00000 209 -2.3996 2.00000 210 -2.3858 2.00000 211 -2.3180 2.00000 212 -2.2947 2.00000 213 -2.2369 2.00000 214 -2.2308 2.00000 215 -2.1964 2.00000 216 -2.1888 2.00000 217 -2.1426 2.00000 218 -2.0299 2.00000 219 -2.0031 2.00000 220 -2.0030 2.00000 221 -1.9620 2.00000 222 -1.9490 2.00000 223 -1.8742 2.00000 224 -1.7855 2.00000 225 -1.7485 2.00000 226 -1.7442 2.00000 227 -1.7360 2.00000 228 -1.7290 2.00000 229 -1.5568 2.00000 230 -1.5513 2.00000 231 -1.5332 2.00000 232 -1.5281 2.00000 233 -1.5114 2.00000 234 -1.4760 2.00000 235 -1.4272 2.00000 236 -1.4031 2.00000 237 -1.3293 2.00000 238 -1.3045 2.00000 239 -1.2719 2.00000 240 -1.2316 2.00000 241 -1.2025 2.00000 242 -1.1891 2.00000 243 -1.1754 2.00000 244 -1.1712 2.00000 245 -1.1438 2.00000 246 -1.1054 2.00000 247 -1.0810 2.00000 248 -1.0645 2.00000 249 -1.0388 2.00000 250 -1.0339 2.00000 251 -0.9991 2.00000 252 -0.9941 2.00000 253 -0.9670 2.00000 254 -0.9495 2.00000 255 -0.9380 2.00000 256 -0.9245 2.00000 257 -0.9107 2.00000 258 -0.9048 2.00000 259 -0.8961 2.00000 260 -0.8892 2.00000 261 -0.8615 2.00000 262 -0.8582 2.00000 263 -0.8444 2.00000 264 -0.8247 2.00000 265 -0.8046 2.00000 266 -0.7962 2.00000 267 -0.7539 2.00000 268 -0.7534 2.00000 269 -0.7358 2.00000 270 -0.7154 2.00000 271 -0.7102 2.00000 272 -0.6535 2.00000 273 -0.6521 2.00000 274 -0.6425 2.00000 275 -0.5711 2.00000 276 -0.5690 2.00000 277 -0.5498 2.00000 278 -0.5371 2.00000 279 -0.3684 2.00000 280 -0.3424 2.00000 281 5.2400 0.00000 282 5.4717 0.00000 283 6.2338 0.00000 284 6.2381 0.00000 285 6.3610 0.00000 286 6.4536 0.00000 287 6.5908 0.00000 288 6.7983 0.00000 289 6.8054 0.00000 290 6.8857 0.00000 291 7.0378 0.00000 292 7.0751 0.00000 293 7.1292 0.00000 294 7.1602 0.00000 295 7.2793 0.00000 296 7.3388 0.00000 297 7.3432 0.00000 298 7.3528 0.00000 299 7.3806 0.00000 300 7.6193 0.00000 301 7.6198 0.00000 302 7.6379 0.00000 303 7.7344 0.00000 304 7.7830 0.00000 305 7.7849 0.00000 306 7.8328 0.00000 307 7.8747 0.00000 308 7.9424 0.00000 309 7.9642 0.00000 310 8.0447 0.00000 311 8.0468 0.00000 312 8.0729 0.00000 313 8.0830 0.00000 314 8.0923 0.00000 315 8.1284 0.00000 316 8.2005 0.00000 317 8.2305 0.00000 318 8.2482 0.00000 319 8.2568 0.00000 320 8.2950 0.00000 321 8.3415 0.00000 322 8.4082 0.00000 323 8.4135 0.00000 324 8.4275 0.00000 325 8.4945 0.00000 326 8.5181 0.00000 327 8.5416 0.00000 328 8.5686 0.00000 329 8.5699 0.00000 330 8.5890 0.00000 331 8.6050 0.00000 332 8.7590 0.00000 333 8.7648 0.00000 334 8.7697 0.00000 335 8.7991 0.00000 336 8.8057 0.00000 337 8.8381 0.00000 338 8.8849 0.00000 339 8.8983 0.00000 340 8.9165 0.00000 341 8.9203 0.00000 342 8.9455 0.00000 343 8.9924 0.00000 344 8.9929 0.00000 345 9.0846 0.00000 346 9.0897 0.00000 347 9.1091 0.00000 348 9.1299 0.00000 349 9.1326 0.00000 350 9.1344 0.00000 351 9.2455 0.00000 352 9.2892 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9762 2.00000 2 -27.9762 2.00000 3 -27.6443 2.00000 4 -27.6443 2.00000 5 -27.5491 2.00000 6 -27.5491 2.00000 7 -27.5427 2.00000 8 -27.5427 2.00000 9 -23.4693 2.00000 10 -23.4615 2.00000 11 -23.4029 2.00000 12 -23.3980 2.00000 13 -23.1226 2.00000 14 -23.1160 2.00000 15 -23.0610 2.00000 16 -23.0573 2.00000 17 -19.9993 2.00000 18 -19.9670 2.00000 19 -19.9215 2.00000 20 -19.8778 2.00000 21 -19.7719 2.00000 22 -19.7657 2.00000 23 -19.7226 2.00000 24 -19.7223 2.00000 25 -19.6775 2.00000 26 -19.6664 2.00000 27 -19.6269 2.00000 28 -19.6254 2.00000 29 -19.5616 2.00000 30 -19.5537 2.00000 31 -19.5335 2.00000 32 -19.5275 2.00000 33 -19.5220 2.00000 34 -19.4908 2.00000 35 -19.4740 2.00000 36 -19.4704 2.00000 37 -19.2977 2.00000 38 -19.2755 2.00000 39 -19.2300 2.00000 40 -19.2228 2.00000 41 -19.2187 2.00000 42 -19.2116 2.00000 43 -19.1895 2.00000 44 -19.1865 2.00000 45 -19.1720 2.00000 46 -19.1623 2.00000 47 -19.1130 2.00000 48 -19.1082 2.00000 49 -19.0889 2.00000 50 -19.0620 2.00000 51 -18.9653 2.00000 52 -18.9301 2.00000 53 -18.9264 2.00000 54 -18.9192 2.00000 55 -18.8785 2.00000 56 -18.8635 2.00000 57 -18.8610 2.00000 58 -18.8591 2.00000 59 -18.8248 2.00000 60 -18.8042 2.00000 61 -18.7692 2.00000 62 -18.7449 2.00000 63 -13.4287 2.00000 64 -13.4283 2.00000 65 -12.8716 2.00000 66 -12.8712 2.00000 67 -12.7830 2.00000 68 -12.7824 2.00000 69 -12.7289 2.00000 70 -12.7287 2.00000 71 -11.4903 2.00000 72 -11.4899 2.00000 73 -11.4826 2.00000 74 -11.4818 2.00000 75 -11.4541 2.00000 76 -11.4538 2.00000 77 -11.1804 2.00000 78 -11.1804 2.00000 79 -11.1582 2.00000 80 -11.1579 2.00000 81 -11.1469 2.00000 82 -11.1467 2.00000 83 -11.1289 2.00000 84 -11.1286 2.00000 85 -11.0962 2.00000 86 -11.0962 2.00000 87 -11.0668 2.00000 88 -11.0667 2.00000 89 -11.0435 2.00000 90 -11.0432 2.00000 91 -11.0401 2.00000 92 -11.0399 2.00000 93 -11.0289 2.00000 94 -11.0288 2.00000 95 -9.4381 2.00000 96 -9.2465 2.00000 97 -9.2280 2.00000 98 -9.0884 2.00000 99 -9.0496 2.00000 100 -8.9030 2.00000 101 -8.8875 2.00000 102 -8.7230 2.00000 103 -8.0122 2.00000 104 -7.9423 2.00000 105 -7.8966 2.00000 106 -7.7119 2.00000 107 -7.7064 2.00000 108 -7.6414 2.00000 109 -7.6354 2.00000 110 -7.5956 2.00000 111 -7.5569 2.00000 112 -7.5483 2.00000 113 -7.4979 2.00000 114 -7.4256 2.00000 115 -7.4019 2.00000 116 -7.3782 2.00000 117 -7.3662 2.00000 118 -7.3509 2.00000 119 -7.2860 2.00000 120 -7.2764 2.00000 121 -7.2641 2.00000 122 -7.1873 2.00000 123 -7.1616 2.00000 124 -7.0806 2.00000 125 -7.0599 2.00000 126 -6.9311 2.00000 127 -6.8957 2.00000 128 -6.8892 2.00000 129 -6.7573 2.00000 130 -6.7325 2.00000 131 -6.6887 2.00000 132 -6.6715 2.00000 133 -6.5759 2.00000 134 -6.5494 2.00000 135 -6.5485 2.00000 136 -6.5411 2.00000 137 -6.3795 2.00000 138 -6.3041 2.00000 139 -6.3023 2.00000 140 -6.2915 2.00000 141 -6.2645 2.00000 142 -6.1508 2.00000 143 -6.1457 2.00000 144 -6.1330 2.00000 145 -5.9423 2.00000 146 -5.9320 2.00000 147 -5.7324 2.00000 148 -5.7162 2.00000 149 -5.3273 2.00000 150 -5.2876 2.00000 151 -5.1568 2.00000 152 -5.1504 2.00000 153 -4.9272 2.00000 154 -4.9241 2.00000 155 -4.8346 2.00000 156 -4.8013 2.00000 157 -4.7496 2.00000 158 -4.7232 2.00000 159 -4.5946 2.00000 160 -4.5761 2.00000 161 -4.5746 2.00000 162 -4.5487 2.00000 163 -4.4230 2.00000 164 -4.4135 2.00000 165 -4.3127 2.00000 166 -4.2843 2.00000 167 -4.2359 2.00000 168 -4.1995 2.00000 169 -3.8210 2.00000 170 -3.8099 2.00000 171 -3.7614 2.00000 172 -3.6418 2.00000 173 -3.5921 2.00000 174 -3.5911 2.00000 175 -3.5135 2.00000 176 -3.4519 2.00000 177 -3.3878 2.00000 178 -3.3505 2.00000 179 -3.3505 2.00000 180 -3.3413 2.00000 181 -3.3209 2.00000 182 -3.2495 2.00000 183 -3.2274 2.00000 184 -3.2142 2.00000 185 -3.1954 2.00000 186 -3.1761 2.00000 187 -3.1643 2.00000 188 -3.1286 2.00000 189 -3.1166 2.00000 190 -3.1008 2.00000 191 -3.0726 2.00000 192 -3.0540 2.00000 193 -3.0408 2.00000 194 -2.9522 2.00000 195 -2.9401 2.00000 196 -2.9191 2.00000 197 -2.8784 2.00000 198 -2.8609 2.00000 199 -2.7866 2.00000 200 -2.7805 2.00000 201 -2.7413 2.00000 202 -2.7335 2.00000 203 -2.6339 2.00000 204 -2.6295 2.00000 205 -2.6053 2.00000 206 -2.5805 2.00000 207 -2.5384 2.00000 208 -2.5305 2.00000 209 -2.3924 2.00000 210 -2.3607 2.00000 211 -2.3125 2.00000 212 -2.2915 2.00000 213 -2.2495 2.00000 214 -2.2405 2.00000 215 -2.1844 2.00000 216 -2.1729 2.00000 217 -2.1649 2.00000 218 -2.0460 2.00000 219 -2.0345 2.00000 220 -1.9664 2.00000 221 -1.9601 2.00000 222 -1.9501 2.00000 223 -1.8814 2.00000 224 -1.7815 2.00000 225 -1.7598 2.00000 226 -1.7515 2.00000 227 -1.7427 2.00000 228 -1.7307 2.00000 229 -1.5613 2.00000 230 -1.5436 2.00000 231 -1.5357 2.00000 232 -1.5272 2.00000 233 -1.4854 2.00000 234 -1.4723 2.00000 235 -1.4320 2.00000 236 -1.3950 2.00000 237 -1.3325 2.00000 238 -1.3164 2.00000 239 -1.2706 2.00000 240 -1.2268 2.00000 241 -1.2064 2.00000 242 -1.1881 2.00000 243 -1.1771 2.00000 244 -1.1717 2.00000 245 -1.1247 2.00000 246 -1.1239 2.00000 247 -1.0920 2.00000 248 -1.0483 2.00000 249 -1.0454 2.00000 250 -1.0220 2.00000 251 -0.9978 2.00000 252 -0.9947 2.00000 253 -0.9846 2.00000 254 -0.9800 2.00000 255 -0.9477 2.00000 256 -0.9309 2.00000 257 -0.9025 2.00000 258 -0.8895 2.00000 259 -0.8887 2.00000 260 -0.8752 2.00000 261 -0.8576 2.00000 262 -0.8363 2.00000 263 -0.8163 2.00000 264 -0.8163 2.00000 265 -0.8006 2.00000 266 -0.7920 2.00000 267 -0.7894 2.00000 268 -0.7654 2.00000 269 -0.7248 2.00000 270 -0.7185 2.00000 271 -0.7017 2.00000 272 -0.6798 2.00000 273 -0.6484 2.00000 274 -0.6452 2.00000 275 -0.6015 2.00000 276 -0.5750 2.00000 277 -0.5593 2.00000 278 -0.4850 2.00000 279 -0.3689 2.00000 280 -0.3601 2.00000 281 5.4105 0.00000 282 5.7028 0.00000 283 5.8102 0.00000 284 5.8876 0.00000 285 6.4155 0.00000 286 6.4881 0.00000 287 6.6317 0.00000 288 6.7642 0.00000 289 6.7705 0.00000 290 6.9146 0.00000 291 7.1030 0.00000 292 7.1063 0.00000 293 7.1896 0.00000 294 7.2815 0.00000 295 7.3206 0.00000 296 7.3746 0.00000 297 7.3802 0.00000 298 7.4690 0.00000 299 7.5252 0.00000 300 7.5265 0.00000 301 7.5990 0.00000 302 7.6483 0.00000 303 7.6598 0.00000 304 7.7999 0.00000 305 7.8346 0.00000 306 7.8411 0.00000 307 7.8958 0.00000 308 7.9263 0.00000 309 7.9280 0.00000 310 7.9667 0.00000 311 8.0414 0.00000 312 8.0458 0.00000 313 8.0742 0.00000 314 8.1177 0.00000 315 8.1356 0.00000 316 8.1754 0.00000 317 8.2114 0.00000 318 8.2203 0.00000 319 8.2595 0.00000 320 8.2681 0.00000 321 8.3779 0.00000 322 8.3865 0.00000 323 8.4128 0.00000 324 8.4355 0.00000 325 8.4805 0.00000 326 8.4851 0.00000 327 8.5159 0.00000 328 8.5350 0.00000 329 8.5570 0.00000 330 8.5839 0.00000 331 8.6447 0.00000 332 8.6465 0.00000 333 8.6811 0.00000 334 8.7198 0.00000 335 8.7733 0.00000 336 8.8075 0.00000 337 8.8205 0.00000 338 8.8216 0.00000 339 8.8638 0.00000 340 8.9325 0.00000 341 8.9511 0.00000 342 8.9961 0.00000 343 9.0534 0.00000 344 9.0563 0.00000 345 9.1074 0.00000 346 9.1133 0.00000 347 9.1613 0.00000 348 9.1627 0.00000 349 9.1751 0.00000 350 9.1966 0.00000 351 9.1989 0.00000 352 9.2874 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9762 2.00000 2 -27.9762 2.00000 3 -27.6443 2.00000 4 -27.6443 2.00000 5 -27.5491 2.00000 6 -27.5490 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4685 2.00000 10 -23.4622 2.00000 11 -23.4038 2.00000 12 -23.3972 2.00000 13 -23.1232 2.00000 14 -23.1155 2.00000 15 -23.0605 2.00000 16 -23.0579 2.00000 17 -19.9999 2.00000 18 -19.9662 2.00000 19 -19.9219 2.00000 20 -19.8771 2.00000 21 -19.7700 2.00000 22 -19.7665 2.00000 23 -19.7265 2.00000 24 -19.7217 2.00000 25 -19.6746 2.00000 26 -19.6667 2.00000 27 -19.6274 2.00000 28 -19.6264 2.00000 29 -19.5614 2.00000 30 -19.5540 2.00000 31 -19.5363 2.00000 32 -19.5232 2.00000 33 -19.5219 2.00000 34 -19.4946 2.00000 35 -19.4740 2.00000 36 -19.4680 2.00000 37 -19.2939 2.00000 38 -19.2774 2.00000 39 -19.2350 2.00000 40 -19.2239 2.00000 41 -19.2158 2.00000 42 -19.2128 2.00000 43 -19.1913 2.00000 44 -19.1827 2.00000 45 -19.1722 2.00000 46 -19.1642 2.00000 47 -19.1167 2.00000 48 -19.0985 2.00000 49 -19.0861 2.00000 50 -19.0676 2.00000 51 -18.9647 2.00000 52 -18.9301 2.00000 53 -18.9274 2.00000 54 -18.9198 2.00000 55 -18.8793 2.00000 56 -18.8624 2.00000 57 -18.8618 2.00000 58 -18.8581 2.00000 59 -18.8249 2.00000 60 -18.8042 2.00000 61 -18.7692 2.00000 62 -18.7451 2.00000 63 -13.4291 2.00000 64 -13.4280 2.00000 65 -12.8734 2.00000 66 -12.8693 2.00000 67 -12.7838 2.00000 68 -12.7814 2.00000 69 -12.7310 2.00000 70 -12.7266 2.00000 71 -11.4903 2.00000 72 -11.4900 2.00000 73 -11.4840 2.00000 74 -11.4804 2.00000 75 -11.4540 2.00000 76 -11.4539 2.00000 77 -11.1825 2.00000 78 -11.1777 2.00000 79 -11.1582 2.00000 80 -11.1538 2.00000 81 -11.1524 2.00000 82 -11.1476 2.00000 83 -11.1311 2.00000 84 -11.1242 2.00000 85 -11.0980 2.00000 86 -11.0957 2.00000 87 -11.0694 2.00000 88 -11.0641 2.00000 89 -11.0452 2.00000 90 -11.0413 2.00000 91 -11.0412 2.00000 92 -11.0387 2.00000 93 -11.0303 2.00000 94 -11.0274 2.00000 95 -9.4387 2.00000 96 -9.2442 2.00000 97 -9.2252 2.00000 98 -9.0795 2.00000 99 -9.0569 2.00000 100 -8.9046 2.00000 101 -8.8963 2.00000 102 -8.7180 2.00000 103 -8.0146 2.00000 104 -7.9394 2.00000 105 -7.8952 2.00000 106 -7.7282 2.00000 107 -7.6954 2.00000 108 -7.6466 2.00000 109 -7.6332 2.00000 110 -7.5952 2.00000 111 -7.5886 2.00000 112 -7.4982 2.00000 113 -7.4874 2.00000 114 -7.4292 2.00000 115 -7.4244 2.00000 116 -7.3894 2.00000 117 -7.3716 2.00000 118 -7.3105 2.00000 119 -7.2779 2.00000 120 -7.2773 2.00000 121 -7.2744 2.00000 122 -7.1898 2.00000 123 -7.1772 2.00000 124 -7.1001 2.00000 125 -7.0413 2.00000 126 -6.9198 2.00000 127 -6.8907 2.00000 128 -6.8774 2.00000 129 -6.7795 2.00000 130 -6.7559 2.00000 131 -6.6761 2.00000 132 -6.6337 2.00000 133 -6.6168 2.00000 134 -6.6164 2.00000 135 -6.5215 2.00000 136 -6.5015 2.00000 137 -6.3617 2.00000 138 -6.3048 2.00000 139 -6.3047 2.00000 140 -6.2904 2.00000 141 -6.2633 2.00000 142 -6.1765 2.00000 143 -6.1321 2.00000 144 -6.1272 2.00000 145 -5.9578 2.00000 146 -5.9124 2.00000 147 -5.7318 2.00000 148 -5.7237 2.00000 149 -5.3391 2.00000 150 -5.2304 2.00000 151 -5.1963 2.00000 152 -5.1466 2.00000 153 -4.9484 2.00000 154 -4.9175 2.00000 155 -4.8358 2.00000 156 -4.8016 2.00000 157 -4.7864 2.00000 158 -4.6558 2.00000 159 -4.6114 2.00000 160 -4.5714 2.00000 161 -4.5640 2.00000 162 -4.5545 2.00000 163 -4.4629 2.00000 164 -4.4011 2.00000 165 -4.3070 2.00000 166 -4.2927 2.00000 167 -4.2299 2.00000 168 -4.2064 2.00000 169 -3.8137 2.00000 170 -3.8091 2.00000 171 -3.7749 2.00000 172 -3.6366 2.00000 173 -3.6159 2.00000 174 -3.5676 2.00000 175 -3.4864 2.00000 176 -3.4415 2.00000 177 -3.3828 2.00000 178 -3.3757 2.00000 179 -3.3456 2.00000 180 -3.3372 2.00000 181 -3.3154 2.00000 182 -3.2736 2.00000 183 -3.2340 2.00000 184 -3.2113 2.00000 185 -3.1735 2.00000 186 -3.1667 2.00000 187 -3.1607 2.00000 188 -3.1232 2.00000 189 -3.1116 2.00000 190 -3.0981 2.00000 191 -3.0867 2.00000 192 -3.0488 2.00000 193 -3.0387 2.00000 194 -2.9800 2.00000 195 -2.9524 2.00000 196 -2.9418 2.00000 197 -2.8745 2.00000 198 -2.8316 2.00000 199 -2.7989 2.00000 200 -2.7678 2.00000 201 -2.7329 2.00000 202 -2.7202 2.00000 203 -2.6371 2.00000 204 -2.6292 2.00000 205 -2.6133 2.00000 206 -2.5676 2.00000 207 -2.5342 2.00000 208 -2.5227 2.00000 209 -2.4296 2.00000 210 -2.3467 2.00000 211 -2.3037 2.00000 212 -2.2883 2.00000 213 -2.2608 2.00000 214 -2.2375 2.00000 215 -2.1908 2.00000 216 -2.1635 2.00000 217 -2.1630 2.00000 218 -2.0592 2.00000 219 -1.9960 2.00000 220 -1.9936 2.00000 221 -1.9671 2.00000 222 -1.9595 2.00000 223 -1.8846 2.00000 224 -1.7800 2.00000 225 -1.7762 2.00000 226 -1.7537 2.00000 227 -1.7442 2.00000 228 -1.7313 2.00000 229 -1.5572 2.00000 230 -1.5430 2.00000 231 -1.5334 2.00000 232 -1.5255 2.00000 233 -1.4736 2.00000 234 -1.4694 2.00000 235 -1.4231 2.00000 236 -1.3919 2.00000 237 -1.3353 2.00000 238 -1.3051 2.00000 239 -1.2618 2.00000 240 -1.2608 2.00000 241 -1.2149 2.00000 242 -1.2074 2.00000 243 -1.1812 2.00000 244 -1.1748 2.00000 245 -1.1477 2.00000 246 -1.1266 2.00000 247 -1.0702 2.00000 248 -1.0600 2.00000 249 -1.0386 2.00000 250 -1.0125 2.00000 251 -1.0006 2.00000 252 -0.9952 2.00000 253 -0.9528 2.00000 254 -0.9471 2.00000 255 -0.9220 2.00000 256 -0.9155 2.00000 257 -0.9147 2.00000 258 -0.9144 2.00000 259 -0.8931 2.00000 260 -0.8647 2.00000 261 -0.8609 2.00000 262 -0.8532 2.00000 263 -0.8522 2.00000 264 -0.8225 2.00000 265 -0.8137 2.00000 266 -0.7844 2.00000 267 -0.7591 2.00000 268 -0.7430 2.00000 269 -0.7236 2.00000 270 -0.7225 2.00000 271 -0.7021 2.00000 272 -0.6783 2.00000 273 -0.6500 2.00000 274 -0.6462 2.00000 275 -0.6195 2.00000 276 -0.5919 2.00000 277 -0.5517 2.00000 278 -0.4899 2.00000 279 -0.3590 2.00000 280 -0.3579 2.00000 281 5.4974 0.00000 282 5.7268 0.00000 283 5.9602 0.00000 284 6.0032 0.00000 285 6.0646 0.00000 286 6.2308 0.00000 287 6.3776 0.00000 288 6.7217 0.00000 289 7.0099 0.00000 290 7.0187 0.00000 291 7.1783 0.00000 292 7.2246 0.00000 293 7.2484 0.00000 294 7.3090 0.00000 295 7.3442 0.00000 296 7.3919 0.00000 297 7.4074 0.00000 298 7.4085 0.00000 299 7.4660 0.00000 300 7.5921 0.00000 301 7.6191 0.00000 302 7.6688 0.00000 303 7.7720 0.00000 304 7.7861 0.00000 305 7.7957 0.00000 306 7.8585 0.00000 307 7.8945 0.00000 308 7.9023 0.00000 309 7.9147 0.00000 310 7.9961 0.00000 311 8.0162 0.00000 312 8.0644 0.00000 313 8.0904 0.00000 314 8.1364 0.00000 315 8.1389 0.00000 316 8.1566 0.00000 317 8.1685 0.00000 318 8.2360 0.00000 319 8.2434 0.00000 320 8.2818 0.00000 321 8.3089 0.00000 322 8.3425 0.00000 323 8.3912 0.00000 324 8.3919 0.00000 325 8.4246 0.00000 326 8.4411 0.00000 327 8.4750 0.00000 328 8.5584 0.00000 329 8.5788 0.00000 330 8.6136 0.00000 331 8.6306 0.00000 332 8.6721 0.00000 333 8.7219 0.00000 334 8.7738 0.00000 335 8.7841 0.00000 336 8.8052 0.00000 337 8.8072 0.00000 338 8.8644 0.00000 339 8.8814 0.00000 340 8.9017 0.00000 341 8.9234 0.00000 342 8.9235 0.00000 343 8.9430 0.00000 344 9.0630 0.00000 345 9.0662 0.00000 346 9.1179 0.00000 347 9.1887 0.00000 348 9.2206 0.00000 349 9.2344 0.00000 350 9.2444 0.00000 351 9.2720 0.00000 352 9.2758 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.154 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.154 -2.162 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.723 0.000 -0.000 -16.477 0.000 -0.000 -0.001 -0.001 0.000 -16.726 0.001 0.000 -16.480 0.001 -0.001 -0.001 -0.000 0.001 -16.725 -0.000 0.001 -16.479 0.000 0.000 -16.477 0.000 -0.000 -16.228 0.000 -0.000 -0.001 -0.001 0.000 -16.480 0.001 0.000 -16.231 0.001 -0.001 -0.001 -0.000 0.001 -16.479 -0.000 0.001 -16.230 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.024 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.225 0.000 0.086 0.013 0.000 -0.074 0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.406 0.000 0.000 -1.377 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.018 0.086 0.000 3.237 0.003 0.000 -1.245 0.007 0.000 0.000 0.033 -0.014 -0.005 -0.024 0.013 0.000 0.003 3.334 0.000 0.007 -1.325 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.377 0.000 0.000 1.360 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.074 0.000 -1.245 0.007 0.000 1.262 -0.016 0.000 0.000 -0.027 0.014 0.004 0.025 0.001 0.000 0.007 -1.325 0.000 -0.016 1.326 0.000 0.000 0.014 0.008 0.013 0.000 0.000 0.036 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.013 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2999778 Edisp (eV): -12.72639 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.51684 1161.51684 1161.51684 Ewald -5423.67478 -8341.79119 -7299.12926 -0.00000 -0.00000 407.58965 Hartree 5823.69072 3866.85954 4331.13312 0.00000 0.00000 272.25604 E(xc) -2509.81021 -2514.39477 -2511.07145 0.00014 0.00003 1.26276 Local -8688.16818 -4026.29586 -5328.75765 0.00179 0.00000 -656.40325 n-local -688.19401 -696.83009 -688.50646 -0.01443 -0.00025 -1.88847 augment 157.10092 170.49984 156.27460 -0.00185 0.00018 -0.65028 Kinetic 10181.98081 10395.48013 10192.81555 0.06248 0.00109 -22.31673 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83785 -14.93200 -13.59147 -0.00000 0.00000 0.35163 ------------------------------------------------------------------------------------- Total 0.60425 0.11243 0.68382 0.00000 0.00000 0.20135 in kB 0.65122 0.12117 0.73697 0.00000 0.00000 0.21700 external pressure = 0.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.62 direct lattice vectors reciprocal lattice vectors 19.735790126 0.000000000 -0.112285978 0.050695867 -0.062540782 0.004657675 9.867895063 7.994783300 -0.056142989 0.000000000 0.125081564 0.000000000 -0.866088253 0.000000000 9.426826115 0.000603855 0.000000000 0.106135722 length of vectors 19.736109547 12.700199409 9.466528375 0.080641889 0.125081564 0.106137439 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.125E-04 0.490E+02 0.126E+03 0.140E-10 -.495E+02 0.561E+00 0.000E+00 0.496E+00 -.165E-02 -.176E-06 -.265E-03 0.127E+03 -.125E-04 -.490E+02 -.126E+03 -.139E-10 0.495E+02 -.561E+00 0.000E+00 -.496E+00 0.165E-02 0.176E-06 0.265E-03 -.133E+03 0.581E-06 0.594E+02 0.133E+03 0.143E-11 -.596E+02 0.663E+00 -.847E-21 0.174E+00 0.138E-02 0.945E-07 -.815E-03 0.133E+03 -.581E-06 -.594E+02 -.133E+03 0.389E-11 0.596E+02 -.663E+00 0.847E-21 -.174E+00 -.138E-02 -.945E-07 0.815E-03 -.347E+02 -.763E+02 -.650E+02 0.341E+02 0.757E+02 0.655E+02 0.477E+00 0.586E+00 -.437E+00 -.167E-02 0.147E-02 -.106E-02 0.347E+02 -.763E+02 0.650E+02 -.341E+02 0.757E+02 -.655E+02 -.477E+00 0.586E+00 0.437E+00 0.167E-02 0.147E-02 0.106E-02 0.347E+02 0.763E+02 0.650E+02 -.341E+02 -.757E+02 -.655E+02 -.477E+00 -.586E+00 0.437E+00 0.167E-02 -.147E-02 0.106E-02 -.347E+02 0.763E+02 -.650E+02 0.341E+02 -.757E+02 0.655E+02 0.477E+00 -.586E+00 -.437E+00 -.167E-02 -.147E-02 -.106E-02 -.724E-12 0.343E-13 -.216E-11 0.153E-12 -.499E-13 -.238E-13 0.252E-28 0.000E+00 -.404E-27 -.163E-12 0.253E-12 0.591E-12 0.129E-13 0.540E-13 0.263E-13 0.290E-12 -.205E-11 0.543E-13 -.379E-28 0.000E+00 0.101E-27 -.517E-12 -.197E-12 -.971E-12 -.607E-13 -.120E-13 -.473E-13 0.386E-13 0.421E-12 -.225E-12 0.707E-27 0.000E+00 0.000E+00 0.104E-11 0.350E-13 -.135E-12 -.466E-12 -.382E-12 0.186E-11 -.466E-13 -.441E-12 -.156E-12 0.303E-27 0.000E+00 0.000E+00 0.105E-12 -.955E-13 0.851E-12 -.155E+01 0.122E+01 0.281E+01 0.150E+01 -.107E+01 -.323E+01 0.643E-01 -.145E+00 0.429E+00 -.445E-03 0.930E-04 0.854E-03 0.155E+01 0.122E+01 -.281E+01 -.150E+01 -.107E+01 0.323E+01 -.643E-01 -.145E+00 -.429E+00 0.445E-03 0.930E-04 -.854E-03 0.155E+01 -.122E+01 -.281E+01 -.150E+01 0.107E+01 0.323E+01 -.643E-01 0.145E+00 -.429E+00 0.445E-03 -.930E-04 -.854E-03 -.155E+01 -.122E+01 0.281E+01 0.150E+01 0.107E+01 -.323E+01 0.643E-01 0.145E+00 0.429E+00 -.445E-03 -.930E-04 0.854E-03 -.548E+02 -.257E+00 -.308E+01 0.538E+02 -.148E+01 0.383E+01 0.102E+01 0.175E+01 -.782E+00 -.228E-02 0.204E-02 0.239E-02 0.548E+02 -.257E+00 0.308E+01 -.538E+02 -.148E+01 -.383E+01 -.102E+01 0.175E+01 0.782E+00 0.228E-02 0.204E-02 -.239E-02 0.548E+02 0.257E+00 0.308E+01 -.538E+02 0.148E+01 -.383E+01 -.102E+01 -.175E+01 0.782E+00 0.228E-02 -.204E-02 -.239E-02 -.548E+02 0.257E+00 -.308E+01 0.538E+02 0.148E+01 0.383E+01 0.102E+01 -.175E+01 -.782E+00 -.228E-02 -.204E-02 0.239E-02 0.485E+02 0.217E+01 0.104E+02 -.510E+02 -.944E+00 -.102E+02 0.245E+01 -.120E+01 -.131E+00 -.127E-02 -.854E-03 0.517E-03 -.485E+02 0.217E+01 -.104E+02 0.510E+02 -.944E+00 0.102E+02 -.245E+01 -.120E+01 0.131E+00 0.127E-02 -.854E-03 -.517E-03 -.485E+02 -.217E+01 -.104E+02 0.510E+02 0.944E+00 0.102E+02 -.245E+01 0.120E+01 0.131E+00 0.127E-02 0.854E-03 -.517E-03 0.485E+02 -.217E+01 0.104E+02 -.510E+02 0.944E+00 -.102E+02 0.245E+01 0.120E+01 -.131E+00 -.127E-02 0.854E-03 0.517E-03 0.123E+02 -.614E-05 -.544E+02 -.127E+02 -.474E-13 0.546E+02 0.404E+00 0.000E+00 -.206E+00 0.111E-02 0.175E-06 0.344E-02 -.123E+02 0.614E-05 0.544E+02 0.127E+02 0.122E-11 -.546E+02 -.404E+00 0.000E+00 0.206E+00 -.111E-02 -.175E-06 -.344E-02 0.324E+02 -.114E-05 0.731E+02 -.330E+02 -.747E-12 -.736E+02 0.596E+00 0.000E+00 0.578E+00 -.167E-02 0.156E-06 0.173E-02 -.324E+02 0.114E-05 -.731E+02 0.330E+02 0.390E-14 0.736E+02 -.596E+00 0.000E+00 -.578E+00 0.167E-02 -.156E-06 -.173E-02 0.191E+02 -.784E+02 0.298E+02 -.193E+02 0.786E+02 -.302E+02 0.293E+00 -.125E+00 0.302E+00 -.740E-03 0.270E-02 -.123E-02 -.191E+02 -.784E+02 -.298E+02 0.193E+02 0.786E+02 0.302E+02 -.293E+00 -.125E+00 -.302E+00 0.740E-03 0.270E-02 0.123E-02 -.191E+02 0.784E+02 -.298E+02 0.193E+02 -.786E+02 0.302E+02 -.293E+00 0.125E+00 -.302E+00 0.740E-03 -.270E-02 0.123E-02 0.191E+02 0.784E+02 0.298E+02 -.193E+02 -.786E+02 -.302E+02 0.293E+00 0.125E+00 0.302E+00 -.740E-03 -.270E-02 -.123E-02 0.249E+02 -.218E+03 0.965E+02 -.349E+02 0.253E+03 -.116E+03 0.101E+02 -.356E+02 0.195E+02 0.397E-02 -.656E-02 0.364E-02 -.249E+02 -.218E+03 -.965E+02 0.349E+02 0.253E+03 0.116E+03 -.101E+02 -.356E+02 -.195E+02 -.397E-02 -.656E-02 -.364E-02 -.249E+02 0.218E+03 -.965E+02 0.349E+02 -.253E+03 0.116E+03 -.101E+02 0.356E+02 -.195E+02 -.397E-02 0.656E-02 -.364E-02 0.249E+02 0.218E+03 0.965E+02 -.349E+02 -.253E+03 -.116E+03 0.101E+02 0.356E+02 0.195E+02 0.397E-02 0.656E-02 0.364E-02 0.694E+01 0.225E+03 0.113E+03 -.155E+02 -.261E+03 -.135E+03 0.862E+01 0.363E+02 0.219E+02 -.153E-03 0.237E-02 0.337E-02 -.694E+01 0.225E+03 -.113E+03 0.155E+02 -.261E+03 0.135E+03 -.862E+01 0.363E+02 -.219E+02 0.154E-03 0.237E-02 -.337E-02 -.694E+01 -.225E+03 -.113E+03 0.155E+02 0.261E+03 0.135E+03 -.862E+01 -.363E+02 -.219E+02 0.153E-03 -.237E-02 -.337E-02 0.694E+01 -.225E+03 0.113E+03 -.155E+02 0.261E+03 -.135E+03 0.862E+01 -.363E+02 0.219E+02 -.154E-03 -.237E-02 0.337E-02 0.358E+02 0.417E+01 -.234E+03 -.503E+02 -.507E+01 0.276E+03 0.145E+02 0.882E+00 -.415E+02 0.199E-02 0.198E-02 -.308E-02 -.358E+02 0.417E+01 0.234E+03 0.503E+02 -.507E+01 -.276E+03 -.145E+02 0.882E+00 0.415E+02 -.199E-02 0.198E-02 0.308E-02 -.358E+02 -.417E+01 0.234E+03 0.503E+02 0.507E+01 -.276E+03 -.145E+02 -.882E+00 0.415E+02 -.199E-02 -.198E-02 0.308E-02 0.358E+02 -.417E+01 -.234E+03 -.503E+02 0.507E+01 0.276E+03 0.145E+02 -.882E+00 -.415E+02 0.199E-02 -.198E-02 -.308E-02 -.111E+02 -.202E+03 0.106E+03 0.265E+01 0.236E+03 -.123E+03 0.853E+01 -.340E+02 0.176E+02 0.596E-03 -.306E-03 0.206E-02 0.111E+02 -.202E+03 -.106E+03 -.265E+01 0.236E+03 0.123E+03 -.853E+01 -.340E+02 -.176E+02 -.596E-03 -.306E-03 -.206E-02 0.111E+02 0.202E+03 -.106E+03 -.265E+01 -.236E+03 0.123E+03 -.853E+01 0.340E+02 -.176E+02 -.596E-03 0.306E-03 -.206E-02 -.111E+02 0.202E+03 0.106E+03 0.265E+01 -.236E+03 -.123E+03 0.853E+01 0.340E+02 0.176E+02 0.596E-03 0.306E-03 0.206E-02 0.141E+02 0.195E+03 0.108E+03 -.248E+02 -.227E+03 -.126E+03 0.108E+02 0.324E+02 0.177E+02 0.445E-02 0.870E-02 0.282E-02 -.141E+02 0.195E+03 -.108E+03 0.248E+02 -.227E+03 0.126E+03 -.108E+02 0.324E+02 -.177E+02 -.445E-02 0.870E-02 -.282E-02 -.141E+02 -.195E+03 -.108E+03 0.248E+02 0.227E+03 0.126E+03 -.108E+02 -.324E+02 -.177E+02 -.445E-02 -.870E-02 -.282E-02 0.141E+02 -.195E+03 0.108E+03 -.248E+02 0.227E+03 -.126E+03 0.108E+02 -.324E+02 0.177E+02 0.445E-02 -.870E-02 0.282E-02 0.286E+02 -.254E+01 -.219E+03 -.412E+02 0.341E+01 0.258E+03 0.126E+02 -.870E+00 -.389E+02 0.304E-02 -.161E-02 -.679E-02 -.286E+02 -.254E+01 0.219E+03 0.412E+02 0.341E+01 -.258E+03 -.126E+02 -.870E+00 0.389E+02 -.304E-02 -.161E-02 0.679E-02 -.286E+02 0.254E+01 0.219E+03 0.412E+02 -.341E+01 -.258E+03 -.126E+02 0.870E+00 0.389E+02 -.304E-02 0.161E-02 0.679E-02 0.286E+02 0.254E+01 -.219E+03 -.412E+02 -.341E+01 0.258E+03 0.126E+02 0.870E+00 -.389E+02 0.304E-02 0.161E-02 -.679E-02 -.246E+03 -.497E+02 -.111E+02 0.286E+03 0.563E+02 0.150E+02 -.405E+02 -.662E+01 -.388E+01 -.956E-02 0.105E-02 0.163E-03 0.246E+03 -.497E+02 0.111E+02 -.286E+03 0.563E+02 -.150E+02 0.405E+02 -.662E+01 0.388E+01 0.956E-02 0.106E-02 -.163E-03 0.246E+03 0.497E+02 0.111E+02 -.286E+03 -.563E+02 -.150E+02 0.405E+02 0.662E+01 0.388E+01 0.956E-02 -.105E-02 -.163E-03 -.246E+03 0.497E+02 -.111E+02 0.286E+03 -.563E+02 0.150E+02 -.405E+02 0.662E+01 -.388E+01 -.956E-02 -.106E-02 0.163E-03 -.272E+03 0.178E+02 -.843E+00 0.320E+03 -.193E+02 0.168E+01 -.471E+02 0.147E+01 -.866E+00 -.897E-02 -.195E-03 -.695E-03 0.272E+03 0.178E+02 0.843E+00 -.320E+03 -.193E+02 -.168E+01 0.471E+02 0.147E+01 0.866E+00 0.897E-02 -.194E-03 0.694E-03 0.272E+03 -.178E+02 0.843E+00 -.320E+03 0.193E+02 -.168E+01 0.471E+02 -.147E+01 0.866E+00 0.897E-02 0.195E-03 0.695E-03 -.272E+03 -.178E+02 -.843E+00 0.320E+03 0.193E+02 0.168E+01 -.471E+02 -.147E+01 -.866E+00 -.897E-02 0.194E-03 -.694E-03 -.783E+01 -.135E-05 -.116E+03 -.604E+01 -.158E-11 0.829E+02 0.139E+02 0.000E+00 0.328E+02 -.152E-02 -.863E-07 0.475E-02 0.783E+01 0.135E-05 0.116E+03 0.604E+01 -.459E-11 -.829E+02 -.139E+02 0.000E+00 -.328E+02 0.152E-02 0.863E-07 -.475E-02 -.262E-01 0.308E-05 -.106E+03 -.396E+01 0.385E-11 0.726E+02 0.397E+01 0.000E+00 0.330E+02 0.206E-02 0.293E-08 -.131E-02 0.262E-01 -.308E-05 0.106E+03 0.396E+01 -.411E-11 -.726E+02 -.397E+01 0.000E+00 -.330E+02 -.206E-02 -.293E-08 0.131E-02 0.227E+02 0.524E+02 -.894E+00 -.282E+02 -.200E+02 -.831E+01 0.555E+01 -.324E+02 0.924E+01 -.544E-03 -.778E-03 0.811E-03 -.227E+02 0.524E+02 0.894E+00 0.282E+02 -.200E+02 0.831E+01 -.555E+01 -.324E+02 -.924E+01 0.545E-03 -.779E-03 -.811E-03 -.227E+02 -.524E+02 0.894E+00 0.282E+02 0.200E+02 0.831E+01 -.555E+01 0.324E+02 -.924E+01 0.544E-03 0.778E-03 -.811E-03 0.227E+02 -.524E+02 -.894E+00 -.282E+02 0.200E+02 -.831E+01 0.555E+01 0.324E+02 0.924E+01 -.545E-03 0.779E-03 0.811E-03 0.194E+02 -.108E+03 0.145E+03 -.555E+02 0.102E+03 -.162E+03 0.360E+02 0.618E+01 0.171E+02 0.532E-03 0.208E-02 0.180E-02 -.194E+02 -.108E+03 -.145E+03 0.555E+02 0.102E+03 0.162E+03 -.360E+02 0.618E+01 -.171E+02 -.532E-03 0.208E-02 -.180E-02 -.194E+02 0.108E+03 -.145E+03 0.555E+02 -.102E+03 0.162E+03 -.360E+02 -.618E+01 -.171E+02 -.532E-03 -.208E-02 -.180E-02 0.194E+02 0.108E+03 0.145E+03 -.555E+02 -.102E+03 -.162E+03 0.360E+02 -.618E+01 0.171E+02 0.532E-03 -.208E-02 0.180E-02 0.239E+02 0.112E+03 0.883E+02 -.613E+02 -.101E+03 -.877E+02 0.374E+02 -.113E+02 -.524E+00 0.167E-03 -.775E-03 -.362E-02 -.239E+02 0.112E+03 -.883E+02 0.613E+02 -.101E+03 0.877E+02 -.374E+02 -.113E+02 0.524E+00 -.167E-03 -.775E-03 0.362E-02 -.239E+02 -.112E+03 -.883E+02 0.613E+02 0.101E+03 0.877E+02 -.374E+02 0.113E+02 0.524E+00 -.167E-03 0.775E-03 0.362E-02 0.239E+02 -.112E+03 0.883E+02 -.613E+02 0.101E+03 -.877E+02 0.374E+02 0.113E+02 -.524E+00 0.167E-03 0.775E-03 -.362E-02 -.187E+02 0.339E+02 -.283E+02 0.398E+02 -.118E+02 0.411E+02 -.211E+02 -.222E+02 -.128E+02 -.466E-04 -.540E-03 0.636E-03 0.187E+02 0.339E+02 0.283E+02 -.398E+02 -.118E+02 -.411E+02 0.211E+02 -.222E+02 0.128E+02 0.467E-04 -.540E-03 -.636E-03 0.187E+02 -.339E+02 0.283E+02 -.398E+02 0.118E+02 -.411E+02 0.211E+02 0.222E+02 0.128E+02 0.466E-04 0.540E-03 -.636E-03 -.187E+02 -.339E+02 -.283E+02 0.398E+02 0.118E+02 0.411E+02 -.211E+02 0.222E+02 -.128E+02 -.467E-04 0.540E-03 0.636E-03 0.354E+02 -.752E-05 -.488E+02 -.638E+02 0.161E-11 0.261E+02 0.284E+02 0.000E+00 0.226E+02 0.440E-03 0.381E-07 -.267E-02 -.354E+02 0.752E-05 0.488E+02 0.638E+02 -.125E-11 -.261E+02 -.284E+02 0.000E+00 -.226E+02 -.440E-03 -.382E-07 0.267E-02 -.723E+02 -.552E-05 -.366E+02 0.802E+02 -.921E-13 0.381E+02 -.787E+01 -.847E-21 -.149E+01 -.137E-03 -.432E-07 0.413E-03 0.723E+02 0.552E-05 0.366E+02 -.802E+02 -.405E-12 -.381E+02 0.787E+01 0.847E-21 0.149E+01 0.137E-03 0.432E-07 -.413E-03 0.320E+02 0.224E-06 -.916E+02 -.361E+02 -.209E-12 0.992E+02 0.405E+01 0.000E+00 -.746E+01 0.283E-04 -.364E-07 0.434E-03 -.320E+02 -.224E-06 0.916E+02 0.361E+02 -.526E-12 -.992E+02 -.405E+01 0.000E+00 0.746E+01 -.283E-04 0.364E-07 -.434E-03 -.531E+02 0.208E-05 -.385E+02 0.598E+02 0.624E-12 0.414E+02 -.676E+01 0.000E+00 -.287E+01 0.240E-03 -.210E-07 -.856E-04 0.531E+02 -.208E-05 0.385E+02 -.598E+02 -.640E-12 -.414E+02 0.676E+01 0.000E+00 0.287E+01 -.240E-03 0.210E-07 0.856E-04 0.486E+02 0.106E-05 -.882E+02 -.538E+02 0.270E-12 0.949E+02 0.524E+01 0.000E+00 -.661E+01 0.261E-03 0.352E-07 -.331E-03 -.486E+02 -.106E-05 0.882E+02 0.538E+02 -.302E-12 -.949E+02 -.524E+01 0.000E+00 0.661E+01 -.261E-03 -.352E-07 0.331E-03 -.364E+02 0.277E+02 -.474E+02 0.408E+02 -.297E+02 0.524E+02 -.442E+01 0.198E+01 -.503E+01 0.134E-04 -.248E-03 0.998E-04 0.364E+02 0.277E+02 0.474E+02 -.408E+02 -.297E+02 -.524E+02 0.442E+01 0.198E+01 0.503E+01 -.134E-04 -.249E-03 -.998E-04 0.364E+02 -.277E+02 0.474E+02 -.408E+02 0.297E+02 -.524E+02 0.442E+01 -.198E+01 0.503E+01 -.134E-04 0.248E-03 -.998E-04 -.364E+02 -.277E+02 -.474E+02 0.408E+02 0.297E+02 0.524E+02 -.442E+01 -.198E+01 -.503E+01 0.134E-04 0.249E-03 0.998E-04 0.399E+02 0.655E+02 0.201E+02 -.440E+02 -.717E+02 -.220E+02 0.411E+01 0.611E+01 0.193E+01 -.286E-03 -.434E-03 -.523E-04 -.399E+02 0.655E+02 -.201E+02 0.440E+02 -.717E+02 0.220E+02 -.411E+01 0.611E+01 -.193E+01 0.286E-03 -.434E-03 0.523E-04 -.399E+02 -.655E+02 -.201E+02 0.440E+02 0.717E+02 0.220E+02 -.411E+01 -.611E+01 -.193E+01 0.286E-03 0.434E-03 0.523E-04 0.399E+02 -.655E+02 0.201E+02 -.440E+02 0.717E+02 -.220E+02 0.411E+01 -.611E+01 0.193E+01 -.286E-03 0.434E-03 -.523E-04 -.618E+02 -.177E+02 0.473E+02 0.687E+02 0.172E+02 -.511E+02 -.689E+01 0.488E+00 0.381E+01 0.451E-03 0.270E-03 -.639E-04 0.618E+02 -.177E+02 -.473E+02 -.687E+02 0.172E+02 0.511E+02 0.689E+01 0.488E+00 -.381E+01 -.451E-03 0.269E-03 0.639E-04 0.618E+02 0.177E+02 -.473E+02 -.687E+02 -.172E+02 0.511E+02 0.689E+01 -.488E+00 -.381E+01 -.451E-03 -.270E-03 0.639E-04 -.618E+02 0.177E+02 0.473E+02 0.687E+02 -.172E+02 -.511E+02 -.689E+01 -.488E+00 0.381E+01 0.451E-03 -.269E-03 -.639E-04 -.218E+02 -.459E+02 -.243E+02 0.233E+02 0.495E+02 0.311E+02 -.157E+01 -.358E+01 -.680E+01 0.709E-04 0.393E-03 0.683E-03 0.218E+02 -.459E+02 0.243E+02 -.233E+02 0.495E+02 -.311E+02 0.157E+01 -.358E+01 0.680E+01 -.710E-04 0.393E-03 -.683E-03 0.218E+02 0.459E+02 0.243E+02 -.233E+02 -.495E+02 -.311E+02 0.157E+01 0.358E+01 0.680E+01 -.709E-04 -.393E-03 -.683E-03 -.218E+02 0.459E+02 -.243E+02 0.233E+02 -.495E+02 0.311E+02 -.157E+01 0.358E+01 -.680E+01 0.710E-04 -.393E-03 0.683E-03 -.487E+02 0.233E+02 0.644E+02 0.537E+02 -.229E+02 -.711E+02 -.506E+01 -.427E+00 0.665E+01 -.301E-03 -.218E-03 0.357E-04 0.487E+02 0.233E+02 -.644E+02 -.537E+02 -.229E+02 0.711E+02 0.506E+01 -.427E+00 -.665E+01 0.301E-03 -.218E-03 -.357E-04 0.487E+02 -.233E+02 -.644E+02 -.537E+02 0.229E+02 0.711E+02 0.506E+01 0.427E+00 -.665E+01 0.301E-03 0.218E-03 -.357E-04 -.487E+02 -.233E+02 0.644E+02 0.537E+02 0.229E+02 -.711E+02 -.506E+01 0.427E+00 0.665E+01 -.301E-03 0.218E-03 0.357E-04 -.366E+02 0.549E+02 -.237E+02 0.401E+02 -.595E+02 0.295E+02 -.342E+01 0.454E+01 -.581E+01 -.241E-04 -.152E-04 -.546E-03 0.366E+02 0.549E+02 0.237E+02 -.401E+02 -.595E+02 -.295E+02 0.342E+01 0.454E+01 0.581E+01 0.241E-04 -.152E-04 0.546E-03 0.366E+02 -.549E+02 0.237E+02 -.401E+02 0.595E+02 -.295E+02 0.342E+01 -.454E+01 0.581E+01 0.241E-04 0.152E-04 0.546E-03 -.366E+02 -.549E+02 -.237E+02 0.401E+02 0.595E+02 0.295E+02 -.342E+01 -.454E+01 -.581E+01 -.241E-04 0.152E-04 -.546E-03 -.294E+01 0.800E+02 -.293E+01 0.367E+01 -.877E+02 0.233E+01 -.750E+00 0.765E+01 0.600E+00 0.319E-04 -.211E-03 0.114E-03 0.294E+01 0.800E+02 0.293E+01 -.367E+01 -.877E+02 -.233E+01 0.750E+00 0.765E+01 -.600E+00 -.319E-04 -.211E-03 -.114E-03 0.294E+01 -.800E+02 0.293E+01 -.367E+01 0.877E+02 -.233E+01 0.750E+00 -.765E+01 -.600E+00 -.319E-04 0.211E-03 -.114E-03 -.294E+01 -.800E+02 -.293E+01 0.367E+01 0.877E+02 0.233E+01 -.750E+00 -.765E+01 0.600E+00 0.319E-04 0.211E-03 0.114E-03 0.454E+02 -.991E+01 0.208E+02 -.522E+02 0.116E+02 -.246E+02 0.674E+01 -.172E+01 0.377E+01 0.160E-03 0.449E-04 0.113E-03 -.454E+02 -.991E+01 -.208E+02 0.522E+02 0.116E+02 0.246E+02 -.674E+01 -.172E+01 -.377E+01 -.160E-03 0.450E-04 -.113E-03 -.454E+02 0.991E+01 -.208E+02 0.522E+02 -.116E+02 0.246E+02 -.674E+01 0.172E+01 -.377E+01 -.160E-03 -.449E-04 -.113E-03 0.454E+02 0.991E+01 0.208E+02 -.522E+02 -.116E+02 -.246E+02 0.674E+01 0.172E+01 0.377E+01 0.160E-03 -.450E-04 0.113E-03 -.591E+02 -.537E-05 0.161E+02 0.662E+02 0.364E-12 -.186E+02 -.706E+01 0.000E+00 0.246E+01 -.972E-03 -.132E-08 0.714E-04 0.591E+02 0.537E-05 -.161E+02 -.662E+02 -.240E-12 0.186E+02 0.706E+01 0.000E+00 -.246E+01 0.972E-03 0.132E-08 -.714E-04 0.130E+02 -.895E-06 -.789E+02 -.134E+02 -.323E-13 0.870E+02 0.379E+00 0.212E-21 -.810E+01 -.283E-05 0.165E-07 -.569E-03 -.130E+02 0.895E-06 0.789E+02 0.134E+02 0.100E-12 -.870E+02 -.379E+00 -.212E-21 0.810E+01 0.283E-05 -.165E-07 0.569E-03 ----------------------------------------------------------------------------------------------- -.227E-09 -.115E-09 0.304E-09 -.496E-12 0.150E-11 -.142E-13 -.284E-13 0.115E-13 0.178E-14 0.261E-10 0.745E-11 -.342E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37678 0.00000 3.89874 -0.000944 0.000000 0.000981 5.49292 0.00000 5.41580 0.000944 0.000000 -0.000981 2.96773 0.00000 8.73880 -0.001620 0.000000 0.000021 15.90197 0.00000 0.57574 0.001620 0.000000 -0.000021 22.85882 4.95819 7.80878 -0.000526 -0.010985 0.000219 15.74668 4.95819 1.39347 0.000526 -0.010985 -0.000219 5.87878 3.03659 1.44961 0.000526 0.010985 -0.000219 12.99092 3.03659 7.86493 -0.000526 0.010985 0.000219 9.43485 0.00000 4.65727 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50090 3.99739 4.68534 0.000000 0.000000 0.000000 14.36880 3.99739 4.62920 0.000000 0.000000 0.000000 19.55167 4.00625 2.20226 0.006405 -0.024012 0.017800 19.05383 4.00625 6.99999 -0.006405 -0.024012 -0.017800 9.18593 3.98853 7.05614 -0.006405 0.024012 -0.017800 9.68377 3.98853 2.25840 0.006405 0.024012 0.017800 21.19285 5.27747 4.74909 -0.014908 0.001519 -0.015092 17.41264 5.27747 4.45317 0.014908 0.001519 0.015092 7.54475 2.71732 4.50931 0.014908 -0.001519 0.015092 11.32495 2.71732 4.80523 -0.014908 -0.001519 -0.015092 16.94111 2.72693 9.21668 0.011733 0.014572 -0.006212 21.66438 2.72693 -0.01442 -0.011733 0.014572 0.006212 11.79648 5.26785 0.04172 -0.011733 -0.014572 0.006212 7.07322 5.26785 9.27282 0.011733 -0.014572 -0.006212 3.87425 0.00000 2.52523 -0.001088 0.000000 0.010448 14.99545 0.00000 6.78931 0.001088 0.000000 -0.010448 2.23575 0.00000 5.68818 -0.007273 0.000000 0.011024 16.63395 0.00000 3.62636 0.007273 0.000000 -0.011024 23.23549 6.21008 1.16527 -0.004336 0.003468 -0.017372 15.37000 6.21008 8.03698 0.004336 0.003468 0.017372 5.50211 1.78470 8.09313 0.004336 -0.003468 0.017372 13.36759 1.78470 1.22141 -0.004336 -0.003468 -0.017372 20.32935 3.85478 8.56432 0.011505 0.003807 -0.003829 18.27614 3.85478 0.63793 -0.011505 0.003807 0.003829 8.40825 4.14000 0.69408 -0.011505 -0.003807 0.003829 10.46145 4.14000 8.62046 0.011505 -0.003807 -0.003829 20.78592 4.14991 3.87931 -0.008969 0.020053 -0.006522 17.81957 4.14991 5.32294 0.008969 0.020053 0.006522 7.95167 3.84487 5.37908 0.008969 -0.020053 0.006522 10.91803 3.84487 3.93546 -0.008969 -0.020053 -0.006522 20.61008 5.11624 6.09341 0.001123 -0.001820 0.018545 17.99541 5.11624 3.10884 -0.001123 -0.001820 -0.018545 8.12752 2.87855 3.16499 -0.001123 0.001820 -0.018545 10.74219 2.87855 6.14955 0.001123 0.001820 0.018545 20.74769 6.57528 4.13479 -0.008016 0.012846 -0.019843 17.85780 6.57528 5.06746 0.008016 0.012846 0.019843 7.98991 1.41951 5.12361 0.008016 -0.012846 0.019843 10.87980 1.41951 4.19093 -0.008016 -0.012846 -0.019843 20.28140 1.43857 8.82500 -0.007758 -0.009725 0.008450 18.32409 1.43857 0.37726 0.007758 -0.009725 -0.008450 8.45620 6.55622 0.43340 0.007758 0.009725 -0.008450 10.41350 6.55622 8.88114 -0.007758 0.009725 0.008450 21.13026 2.91597 1.36744 0.000743 -0.008648 0.003467 17.47523 2.91597 7.83482 -0.000743 -0.008648 -0.003467 7.60734 5.07881 7.89096 -0.000743 0.008648 -0.003467 11.26236 5.07881 1.42358 0.000743 0.008648 0.003467 22.67853 5.35380 4.85269 0.012954 -0.004815 0.006904 15.92697 5.35380 4.34956 -0.012954 -0.004815 -0.006904 6.05907 2.64098 4.40571 -0.012954 0.004815 -0.006904 12.81063 2.64098 4.90883 0.012954 0.004815 0.006904 3.39810 2.67742 0.11412 0.021699 0.007339 -0.003194 15.47160 2.67742 9.20043 -0.021699 0.007339 0.003194 25.33949 5.31736 9.14428 -0.021699 -0.007339 0.003194 13.26600 5.31736 0.05797 0.021699 -0.007339 -0.003194 0.71355 0.00000 1.95087 -0.002023 0.000000 -0.015200 18.15615 0.00000 7.36367 0.002023 0.000000 0.015200 9.96856 0.00000 6.61386 -0.009275 0.000000 -0.022512 8.90115 0.00000 2.70068 0.009275 0.000000 0.022512 3.59492 2.75311 6.07129 -0.009192 -0.027311 0.008091 15.27478 2.75311 3.24325 0.009192 -0.027311 -0.008091 25.14267 5.24168 3.18710 0.009192 0.027311 -0.008091 13.46282 5.24168 6.01515 -0.009192 0.027311 0.008091 20.25872 5.81514 1.50137 -0.009931 0.006896 0.016498 18.34677 5.81514 7.70089 0.009931 0.006896 -0.016498 8.47887 2.17964 7.75703 0.009931 -0.006896 -0.016498 10.39083 2.17964 1.55751 -0.009931 -0.006896 0.016498 19.73309 2.24379 6.12622 0.016993 0.003299 0.006743 18.87240 2.24379 3.07603 -0.016993 0.003299 -0.006743 9.00450 5.75099 3.13217 -0.016993 -0.003299 -0.006743 9.86520 5.75099 6.18237 0.016993 -0.003299 0.006743 3.59257 2.98237 3.16451 -0.004748 -0.004812 -0.008459 15.27714 2.98237 6.15003 0.004748 -0.004812 0.008459 25.14503 5.01241 6.09389 0.004748 0.004812 0.008459 13.46046 5.01241 3.10837 -0.004748 0.004812 -0.008459 12.22658 0.00000 7.90788 -0.022996 0.000000 -0.009300 6.64312 0.00000 1.40666 0.022996 0.000000 0.009300 1.67649 0.00000 2.15012 0.018741 0.000000 -0.011267 17.19321 0.00000 7.16442 -0.018741 0.000000 0.011267 0.26096 0.00000 2.80989 -0.027151 0.000000 0.038086 18.60874 0.00000 6.50465 0.027151 0.000000 -0.038086 10.88237 0.00000 7.01821 0.004666 0.000000 0.017378 7.98733 0.00000 2.29633 -0.004666 0.000000 -0.017378 9.36923 0.00000 7.37852 0.006967 0.000000 0.014677 9.50047 0.00000 1.93602 -0.006967 0.000000 -0.014677 4.22806 2.44545 6.79173 -0.016520 0.007250 0.001338 14.64164 2.44545 2.52281 0.016520 0.007250 -0.001338 24.50953 5.54933 2.46667 0.016520 -0.007250 -0.001338 14.09596 5.54933 6.73559 -0.016520 -0.007250 0.001338 3.07273 1.94447 5.82826 0.017619 0.013977 -0.001854 15.79697 1.94447 3.48628 -0.017619 0.013977 0.001854 25.66486 6.05031 3.43014 -0.017619 -0.013977 0.001854 12.94063 6.05031 5.77211 0.017619 -0.013977 -0.001854 21.13304 5.75699 1.04564 0.004929 0.002312 0.006748 17.47245 5.75699 8.15662 -0.004929 0.002312 -0.006748 7.60456 2.23780 8.21276 -0.004929 -0.002312 -0.006748 11.26514 2.23780 1.10178 0.004929 -0.002312 0.006748 20.47761 6.26196 2.35604 -0.003202 0.002597 -0.004208 18.12788 6.26196 6.84621 0.003202 0.002597 0.004208 8.25999 1.73282 6.90236 0.003202 -0.002597 0.004208 10.60972 1.73282 2.41218 -0.003202 -0.002597 -0.004208 20.34315 2.28691 5.36562 -0.013885 0.022142 -0.019701 18.26234 2.28691 3.83664 0.013885 0.022142 0.019701 8.39445 5.70788 3.89278 0.013885 -0.022142 0.019701 10.47525 5.70788 5.42176 -0.013885 -0.022142 -0.019701 20.16903 1.69504 6.81513 -0.000084 -0.009109 0.003413 18.43646 1.69504 2.38712 0.000084 -0.009109 -0.003413 8.56857 6.29974 2.44326 0.000084 0.009109 -0.003413 10.30113 6.29974 6.87128 -0.000084 0.009109 0.003413 3.68125 2.00019 3.08157 0.003202 -0.009960 0.009632 15.18845 2.00019 6.23297 -0.003202 -0.009960 -0.009632 25.05635 5.99459 6.17683 -0.003202 0.009960 -0.009632 13.54914 5.99459 3.02542 0.003202 0.009960 0.009632 22.48442 3.18447 2.57924 -0.004021 0.014282 -0.006108 16.12108 3.18447 6.62302 0.004021 0.014282 0.006108 6.25318 4.81031 6.67916 0.004021 -0.014282 0.006108 12.61652 4.81031 2.63538 -0.004021 -0.014282 -0.006108 13.17294 0.00000 7.60927 0.039177 0.000000 -0.026149 5.69676 0.00000 1.70527 -0.039177 0.000000 0.026149 12.20752 0.00000 8.88948 -0.016058 0.000000 0.002592 6.66219 0.00000 0.42506 0.016058 0.000000 -0.002592 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2099068891 eV energy without entropy= -689.2099068891 energy(sigma->0) = -689.20990689 d Force = 0.6463638E-03[ 0.534E-04, 0.124E-02] d Energy = 0.6812871E-03-0.349E-04 d Force =-0.4052377E+01[-0.406E+01,-0.405E+01] d Ewald =-0.3646109E+01-0.406E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.2079344E-02 (-0.2455936E-02) number of electron 559.9999945 magnetization augmentation part 35.1147256 magnetization free energy = -0.676485598778E+03 energy without entropy= -0.676485598778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2476702E-04 (-0.7240948E-04) number of electron 559.9999945 magnetization augmentation part 35.1109187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0102 1.0102 free energy = -0.676485623545E+03 energy without entropy= -0.676485623545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.7749222E-05 (-0.2186459E-05) number of electron 559.9999945 magnetization augmentation part 35.1109187 magnetization free energy = -0.676485615796E+03 energy without entropy= -0.676485615796E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2530 2 -35.2530 3 -34.9024 4 -34.9024 5 -34.8122 6 -34.8122 7 -34.8122 8 -34.8122 9 -38.9000 10 -38.9382 11 -38.8212 12 -38.8212 13 -38.8303 14 -38.8303 15 -38.8303 16 -38.8303 17 -95.0144 18 -95.0144 19 -95.0144 20 -95.0144 21 -94.6896 22 -94.6896 23 -94.6896 24 -94.6896 25 -93.7511 26 -93.7511 27 -93.2006 28 -93.2006 29 -93.0907 30 -93.0907 31 -93.0907 32 -93.0907 33 -74.2729 34 -74.2729 35 -74.2729 36 -74.2729 37 -74.5364 38 -74.5364 39 -74.5364 40 -74.5364 41 -74.4929 42 -74.4929 43 -74.4929 44 -74.4929 45 -74.6933 46 -74.6933 47 -74.6933 48 -74.6933 49 -74.4104 50 -74.4104 51 -74.4104 52 -74.4104 53 -74.3574 54 -74.3574 55 -74.3574 56 -74.3574 57 -74.5972 58 -74.5972 59 -74.5972 60 -74.5972 61 -74.0261 62 -74.0261 63 -74.0261 64 -74.0261 65 -75.0147 66 -75.0147 67 -74.6851 68 -74.6851 69 -74.9155 70 -74.9155 71 -74.9155 72 -74.9155 73 -74.7062 74 -74.7062 75 -74.7062 76 -74.7062 77 -75.2331 78 -75.2331 79 -75.2331 80 -75.2331 81 -74.9298 82 -74.9298 83 -74.9298 84 -74.9298 85 -74.9193 86 -74.9193 87 -38.5161 88 -38.5161 89 -38.9299 90 -38.9299 91 -37.8338 92 -37.8338 93 -38.7652 94 -38.7652 95 -38.0407 96 -38.0408 97 -38.0407 98 -38.0408 99 -38.3838 100 -38.3839 101 -38.3838 102 -38.3839 103 -38.1157 104 -38.1158 105 -38.1157 106 -38.1158 107 -38.3165 108 -38.3166 109 -38.3165 110 -38.3166 111 -38.9219 112 -38.9219 113 -38.9219 114 -38.9219 115 -38.7341 116 -38.7341 117 -38.7341 118 -38.7341 119 -38.4277 120 -38.4277 121 -38.4277 122 -38.4277 123 -38.2328 124 -38.2327 125 -38.2328 126 -38.2327 127 -38.4240 128 -38.4240 129 -38.5566 130 -38.5566 E-fermi : -0.0362 XC(G=0): -8.6723 alpha+bet : -7.9242 Fermi energy: -0.0362157523 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9777 2.00000 2 -27.9777 2.00000 3 -27.6454 2.00000 4 -27.6453 2.00000 5 -27.5496 2.00000 6 -27.5496 2.00000 7 -27.5433 2.00000 8 -27.5432 2.00000 9 -23.4713 2.00000 10 -23.4619 2.00000 11 -23.4031 2.00000 12 -23.4000 2.00000 13 -23.1236 2.00000 14 -23.1180 2.00000 15 -23.0633 2.00000 16 -23.0584 2.00000 17 -19.9917 2.00000 18 -19.9569 2.00000 19 -19.9285 2.00000 20 -19.8882 2.00000 21 -19.7792 2.00000 22 -19.7573 2.00000 23 -19.7239 2.00000 24 -19.7210 2.00000 25 -19.6838 2.00000 26 -19.6569 2.00000 27 -19.6258 2.00000 28 -19.6235 2.00000 29 -19.5521 2.00000 30 -19.5379 2.00000 31 -19.5336 2.00000 32 -19.5294 2.00000 33 -19.5258 2.00000 34 -19.5048 2.00000 35 -19.4781 2.00000 36 -19.4691 2.00000 37 -19.3063 2.00000 38 -19.2743 2.00000 39 -19.2273 2.00000 40 -19.2262 2.00000 41 -19.2199 2.00000 42 -19.2091 2.00000 43 -19.1877 2.00000 44 -19.1853 2.00000 45 -19.1756 2.00000 46 -19.1731 2.00000 47 -19.1180 2.00000 48 -19.1065 2.00000 49 -19.0897 2.00000 50 -19.0514 2.00000 51 -18.9660 2.00000 52 -18.9290 2.00000 53 -18.9268 2.00000 54 -18.9184 2.00000 55 -18.8798 2.00000 56 -18.8656 2.00000 57 -18.8624 2.00000 58 -18.8594 2.00000 59 -18.8240 2.00000 60 -18.8040 2.00000 61 -18.7679 2.00000 62 -18.7437 2.00000 63 -13.4277 2.00000 64 -13.4262 2.00000 65 -12.8725 2.00000 66 -12.8673 2.00000 67 -12.7933 2.00000 68 -12.7906 2.00000 69 -12.7312 2.00000 70 -12.7290 2.00000 71 -11.4906 2.00000 72 -11.4905 2.00000 73 -11.4845 2.00000 74 -11.4822 2.00000 75 -11.4519 2.00000 76 -11.4518 2.00000 77 -11.1832 2.00000 78 -11.1782 2.00000 79 -11.1589 2.00000 80 -11.1535 2.00000 81 -11.1527 2.00000 82 -11.1490 2.00000 83 -11.1290 2.00000 84 -11.1245 2.00000 85 -11.0990 2.00000 86 -11.0953 2.00000 87 -11.0693 2.00000 88 -11.0654 2.00000 89 -11.0463 2.00000 90 -11.0419 2.00000 91 -11.0395 2.00000 92 -11.0393 2.00000 93 -11.0304 2.00000 94 -11.0284 2.00000 95 -9.4787 2.00000 96 -9.3040 2.00000 97 -9.2746 2.00000 98 -9.0990 2.00000 99 -9.0637 2.00000 100 -8.8219 2.00000 101 -8.8148 2.00000 102 -8.6661 2.00000 103 -8.0537 2.00000 104 -7.8915 2.00000 105 -7.8400 2.00000 106 -7.7092 2.00000 107 -7.6787 2.00000 108 -7.6749 2.00000 109 -7.6338 2.00000 110 -7.5998 2.00000 111 -7.5760 2.00000 112 -7.5074 2.00000 113 -7.4717 2.00000 114 -7.4381 2.00000 115 -7.4279 2.00000 116 -7.4165 2.00000 117 -7.3905 2.00000 118 -7.3305 2.00000 119 -7.3156 2.00000 120 -7.2838 2.00000 121 -7.2551 2.00000 122 -7.1768 2.00000 123 -7.1757 2.00000 124 -7.0588 2.00000 125 -7.0229 2.00000 126 -6.9697 2.00000 127 -6.9690 2.00000 128 -6.8522 2.00000 129 -6.7871 2.00000 130 -6.7438 2.00000 131 -6.6472 2.00000 132 -6.6443 2.00000 133 -6.6377 2.00000 134 -6.5925 2.00000 135 -6.5663 2.00000 136 -6.5215 2.00000 137 -6.3760 2.00000 138 -6.3700 2.00000 139 -6.3415 2.00000 140 -6.2396 2.00000 141 -6.2161 2.00000 142 -6.2011 2.00000 143 -6.0927 2.00000 144 -6.0823 2.00000 145 -5.9404 2.00000 146 -5.9399 2.00000 147 -5.7494 2.00000 148 -5.7070 2.00000 149 -5.3449 2.00000 150 -5.3054 2.00000 151 -5.1735 2.00000 152 -5.1515 2.00000 153 -4.9369 2.00000 154 -4.8608 2.00000 155 -4.8566 2.00000 156 -4.8414 2.00000 157 -4.7773 2.00000 158 -4.6711 2.00000 159 -4.6036 2.00000 160 -4.5781 2.00000 161 -4.5666 2.00000 162 -4.5027 2.00000 163 -4.4444 2.00000 164 -4.4123 2.00000 165 -4.3359 2.00000 166 -4.2956 2.00000 167 -4.1409 2.00000 168 -4.1286 2.00000 169 -3.8255 2.00000 170 -3.7535 2.00000 171 -3.7378 2.00000 172 -3.7013 2.00000 173 -3.6481 2.00000 174 -3.6055 2.00000 175 -3.5391 2.00000 176 -3.5021 2.00000 177 -3.4822 2.00000 178 -3.4544 2.00000 179 -3.4216 2.00000 180 -3.3616 2.00000 181 -3.2772 2.00000 182 -3.2640 2.00000 183 -3.2496 2.00000 184 -3.2366 2.00000 185 -3.2106 2.00000 186 -3.1874 2.00000 187 -3.1837 2.00000 188 -3.1418 2.00000 189 -3.1327 2.00000 190 -3.1005 2.00000 191 -3.0674 2.00000 192 -2.9945 2.00000 193 -2.9808 2.00000 194 -2.9717 2.00000 195 -2.9112 2.00000 196 -2.8633 2.00000 197 -2.8332 2.00000 198 -2.8330 2.00000 199 -2.8227 2.00000 200 -2.7562 2.00000 201 -2.7463 2.00000 202 -2.6878 2.00000 203 -2.5837 2.00000 204 -2.5738 2.00000 205 -2.5583 2.00000 206 -2.5308 2.00000 207 -2.5246 2.00000 208 -2.5016 2.00000 209 -2.4037 2.00000 210 -2.3842 2.00000 211 -2.3192 2.00000 212 -2.2788 2.00000 213 -2.2650 2.00000 214 -2.2384 2.00000 215 -2.2206 2.00000 216 -2.2103 2.00000 217 -2.1493 2.00000 218 -2.1305 2.00000 219 -2.0721 2.00000 220 -2.0107 2.00000 221 -1.9712 2.00000 222 -1.9557 2.00000 223 -1.9115 2.00000 224 -1.7605 2.00000 225 -1.7605 2.00000 226 -1.7578 2.00000 227 -1.7313 2.00000 228 -1.6898 2.00000 229 -1.5833 2.00000 230 -1.5721 2.00000 231 -1.5452 2.00000 232 -1.5357 2.00000 233 -1.5005 2.00000 234 -1.4890 2.00000 235 -1.4041 2.00000 236 -1.3810 2.00000 237 -1.3283 2.00000 238 -1.2798 2.00000 239 -1.2626 2.00000 240 -1.2318 2.00000 241 -1.2119 2.00000 242 -1.1931 2.00000 243 -1.1927 2.00000 244 -1.1840 2.00000 245 -1.1410 2.00000 246 -1.0953 2.00000 247 -1.0827 2.00000 248 -1.0586 2.00000 249 -1.0562 2.00000 250 -1.0446 2.00000 251 -1.0383 2.00000 252 -0.9690 2.00000 253 -0.9684 2.00000 254 -0.9576 2.00000 255 -0.9481 2.00000 256 -0.9176 2.00000 257 -0.9077 2.00000 258 -0.8839 2.00000 259 -0.8740 2.00000 260 -0.8646 2.00000 261 -0.8506 2.00000 262 -0.8501 2.00000 263 -0.8364 2.00000 264 -0.8269 2.00000 265 -0.8105 2.00000 266 -0.8053 2.00000 267 -0.7448 2.00000 268 -0.7353 2.00000 269 -0.7118 2.00000 270 -0.7035 2.00000 271 -0.6604 2.00000 272 -0.6479 2.00000 273 -0.6466 2.00000 274 -0.6322 2.00000 275 -0.5671 2.00000 276 -0.5520 2.00000 277 -0.5432 2.00000 278 -0.5396 2.00000 279 -0.3652 2.00000 280 -0.3510 2.00000 281 4.6650 0.00000 282 5.7949 0.00000 283 6.0161 0.00000 284 6.3011 0.00000 285 6.4144 0.00000 286 6.6083 0.00000 287 6.6461 0.00000 288 6.7279 0.00000 289 6.8769 0.00000 290 6.9369 0.00000 291 7.0780 0.00000 292 7.1470 0.00000 293 7.1511 0.00000 294 7.2227 0.00000 295 7.3204 0.00000 296 7.3301 0.00000 297 7.3821 0.00000 298 7.4397 0.00000 299 7.6097 0.00000 300 7.6677 0.00000 301 7.6802 0.00000 302 7.7028 0.00000 303 7.7795 0.00000 304 7.7840 0.00000 305 7.7847 0.00000 306 7.8152 0.00000 307 7.8382 0.00000 308 7.9168 0.00000 309 7.9421 0.00000 310 8.0129 0.00000 311 8.0144 0.00000 312 8.0376 0.00000 313 8.0588 0.00000 314 8.1034 0.00000 315 8.1496 0.00000 316 8.1623 0.00000 317 8.1639 0.00000 318 8.1803 0.00000 319 8.2161 0.00000 320 8.2790 0.00000 321 8.2805 0.00000 322 8.2847 0.00000 323 8.3371 0.00000 324 8.4355 0.00000 325 8.4366 0.00000 326 8.4409 0.00000 327 8.4853 0.00000 328 8.5033 0.00000 329 8.5335 0.00000 330 8.6203 0.00000 331 8.6729 0.00000 332 8.6798 0.00000 333 8.6924 0.00000 334 8.7016 0.00000 335 8.7369 0.00000 336 8.7749 0.00000 337 8.8020 0.00000 338 8.8075 0.00000 339 8.9299 0.00000 340 8.9403 0.00000 341 8.9410 0.00000 342 8.9691 0.00000 343 9.0023 0.00000 344 9.0188 0.00000 345 9.0421 0.00000 346 9.0521 0.00000 347 9.1274 0.00000 348 9.1676 0.00000 349 9.1857 0.00000 350 9.2145 0.00000 351 9.2383 0.00000 352 9.2607 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9777 2.00000 2 -27.9777 2.00000 3 -27.6453 2.00000 4 -27.6453 2.00000 5 -27.5496 2.00000 6 -27.5496 2.00000 7 -27.5432 2.00000 8 -27.5432 2.00000 9 -23.4705 2.00000 10 -23.4627 2.00000 11 -23.4039 2.00000 12 -23.3991 2.00000 13 -23.1241 2.00000 14 -23.1175 2.00000 15 -23.0627 2.00000 16 -23.0590 2.00000 17 -19.9915 2.00000 18 -19.9572 2.00000 19 -19.9280 2.00000 20 -19.8892 2.00000 21 -19.7771 2.00000 22 -19.7564 2.00000 23 -19.7246 2.00000 24 -19.7226 2.00000 25 -19.6840 2.00000 26 -19.6557 2.00000 27 -19.6264 2.00000 28 -19.6255 2.00000 29 -19.5532 2.00000 30 -19.5369 2.00000 31 -19.5359 2.00000 32 -19.5283 2.00000 33 -19.5224 2.00000 34 -19.5066 2.00000 35 -19.4733 2.00000 36 -19.4728 2.00000 37 -19.3036 2.00000 38 -19.2766 2.00000 39 -19.2312 2.00000 40 -19.2242 2.00000 41 -19.2200 2.00000 42 -19.2113 2.00000 43 -19.1892 2.00000 44 -19.1838 2.00000 45 -19.1752 2.00000 46 -19.1712 2.00000 47 -19.1126 2.00000 48 -19.1124 2.00000 49 -19.0819 2.00000 50 -19.0573 2.00000 51 -18.9655 2.00000 52 -18.9290 2.00000 53 -18.9276 2.00000 54 -18.9186 2.00000 55 -18.8804 2.00000 56 -18.8648 2.00000 57 -18.8616 2.00000 58 -18.8596 2.00000 59 -18.8241 2.00000 60 -18.8039 2.00000 61 -18.7680 2.00000 62 -18.7438 2.00000 63 -13.4270 2.00000 64 -13.4270 2.00000 65 -12.8703 2.00000 66 -12.8696 2.00000 67 -12.7922 2.00000 68 -12.7917 2.00000 69 -12.7301 2.00000 70 -12.7296 2.00000 71 -11.4909 2.00000 72 -11.4905 2.00000 73 -11.4838 2.00000 74 -11.4829 2.00000 75 -11.4519 2.00000 76 -11.4518 2.00000 77 -11.1811 2.00000 78 -11.1809 2.00000 79 -11.1589 2.00000 80 -11.1587 2.00000 81 -11.1475 2.00000 82 -11.1474 2.00000 83 -11.1280 2.00000 84 -11.1278 2.00000 85 -11.0968 2.00000 86 -11.0967 2.00000 87 -11.0673 2.00000 88 -11.0673 2.00000 89 -11.0446 2.00000 90 -11.0442 2.00000 91 -11.0397 2.00000 92 -11.0394 2.00000 93 -11.0293 2.00000 94 -11.0293 2.00000 95 -9.4696 2.00000 96 -9.3267 2.00000 97 -9.2604 2.00000 98 -9.1307 2.00000 99 -9.0068 2.00000 100 -8.8747 2.00000 101 -8.7860 2.00000 102 -8.6699 2.00000 103 -8.0406 2.00000 104 -7.9188 2.00000 105 -7.8417 2.00000 106 -7.6909 2.00000 107 -7.6821 2.00000 108 -7.6670 2.00000 109 -7.6276 2.00000 110 -7.6216 2.00000 111 -7.5471 2.00000 112 -7.5359 2.00000 113 -7.4642 2.00000 114 -7.4239 2.00000 115 -7.4124 2.00000 116 -7.4092 2.00000 117 -7.3746 2.00000 118 -7.3671 2.00000 119 -7.3030 2.00000 120 -7.2932 2.00000 121 -7.2412 2.00000 122 -7.1919 2.00000 123 -7.1517 2.00000 124 -7.0803 2.00000 125 -7.0127 2.00000 126 -6.9941 2.00000 127 -6.9720 2.00000 128 -6.9315 2.00000 129 -6.7347 2.00000 130 -6.7161 2.00000 131 -6.6810 2.00000 132 -6.6429 2.00000 133 -6.6105 2.00000 134 -6.5751 2.00000 135 -6.5532 2.00000 136 -6.5200 2.00000 137 -6.4204 2.00000 138 -6.3516 2.00000 139 -6.3436 2.00000 140 -6.2355 2.00000 141 -6.2259 2.00000 142 -6.2009 2.00000 143 -6.0871 2.00000 144 -6.0850 2.00000 145 -5.9478 2.00000 146 -5.9306 2.00000 147 -5.7400 2.00000 148 -5.7165 2.00000 149 -5.3331 2.00000 150 -5.3128 2.00000 151 -5.1959 2.00000 152 -5.1472 2.00000 153 -4.9069 2.00000 154 -4.8914 2.00000 155 -4.8518 2.00000 156 -4.7931 2.00000 157 -4.7624 2.00000 158 -4.7214 2.00000 159 -4.5916 2.00000 160 -4.5758 2.00000 161 -4.5438 2.00000 162 -4.5265 2.00000 163 -4.4329 2.00000 164 -4.4234 2.00000 165 -4.3250 2.00000 166 -4.3241 2.00000 167 -4.1499 2.00000 168 -4.1235 2.00000 169 -3.8356 2.00000 170 -3.7684 2.00000 171 -3.7165 2.00000 172 -3.6979 2.00000 173 -3.6391 2.00000 174 -3.6097 2.00000 175 -3.5616 2.00000 176 -3.5247 2.00000 177 -3.4681 2.00000 178 -3.4570 2.00000 179 -3.4120 2.00000 180 -3.3844 2.00000 181 -3.2697 2.00000 182 -3.2549 2.00000 183 -3.2333 2.00000 184 -3.2292 2.00000 185 -3.1912 2.00000 186 -3.1774 2.00000 187 -3.1712 2.00000 188 -3.1704 2.00000 189 -3.1334 2.00000 190 -3.1004 2.00000 191 -3.0703 2.00000 192 -2.9887 2.00000 193 -2.9816 2.00000 194 -2.9522 2.00000 195 -2.9247 2.00000 196 -2.8931 2.00000 197 -2.8732 2.00000 198 -2.8288 2.00000 199 -2.7990 2.00000 200 -2.7389 2.00000 201 -2.7125 2.00000 202 -2.7020 2.00000 203 -2.5780 2.00000 204 -2.5645 2.00000 205 -2.5509 2.00000 206 -2.5383 2.00000 207 -2.5225 2.00000 208 -2.5070 2.00000 209 -2.4154 2.00000 210 -2.3794 2.00000 211 -2.3032 2.00000 212 -2.3011 2.00000 213 -2.2476 2.00000 214 -2.2410 2.00000 215 -2.2093 2.00000 216 -2.2011 2.00000 217 -2.1575 2.00000 218 -2.1260 2.00000 219 -2.1208 2.00000 220 -1.9957 2.00000 221 -1.9826 2.00000 222 -1.9490 2.00000 223 -1.8972 2.00000 224 -1.7708 2.00000 225 -1.7685 2.00000 226 -1.7564 2.00000 227 -1.7175 2.00000 228 -1.7088 2.00000 229 -1.5775 2.00000 230 -1.5757 2.00000 231 -1.5330 2.00000 232 -1.5290 2.00000 233 -1.5107 2.00000 234 -1.4573 2.00000 235 -1.4034 2.00000 236 -1.3959 2.00000 237 -1.3301 2.00000 238 -1.2800 2.00000 239 -1.2749 2.00000 240 -1.2232 2.00000 241 -1.2200 2.00000 242 -1.1935 2.00000 243 -1.1864 2.00000 244 -1.1672 2.00000 245 -1.1317 2.00000 246 -1.1126 2.00000 247 -1.1013 2.00000 248 -1.0807 2.00000 249 -1.0472 2.00000 250 -1.0175 2.00000 251 -1.0173 2.00000 252 -1.0074 2.00000 253 -0.9829 2.00000 254 -0.9604 2.00000 255 -0.9323 2.00000 256 -0.9268 2.00000 257 -0.9199 2.00000 258 -0.8960 2.00000 259 -0.8845 2.00000 260 -0.8579 2.00000 261 -0.8552 2.00000 262 -0.8247 2.00000 263 -0.8179 2.00000 264 -0.8001 2.00000 265 -0.7909 2.00000 266 -0.7790 2.00000 267 -0.7718 2.00000 268 -0.7457 2.00000 269 -0.7210 2.00000 270 -0.7172 2.00000 271 -0.6827 2.00000 272 -0.6531 2.00000 273 -0.6512 2.00000 274 -0.6239 2.00000 275 -0.5733 2.00000 276 -0.5603 2.00000 277 -0.5562 2.00000 278 -0.4889 2.00000 279 -0.3737 2.00000 280 -0.3626 2.00000 281 5.0183 0.00000 282 5.1863 0.00000 283 6.1133 0.00000 284 6.2020 0.00000 285 6.4355 0.00000 286 6.6226 0.00000 287 6.6544 0.00000 288 6.7845 0.00000 289 6.9284 0.00000 290 7.0335 0.00000 291 7.1233 0.00000 292 7.2163 0.00000 293 7.2870 0.00000 294 7.3050 0.00000 295 7.3222 0.00000 296 7.3727 0.00000 297 7.3961 0.00000 298 7.5098 0.00000 299 7.5702 0.00000 300 7.5723 0.00000 301 7.6415 0.00000 302 7.6466 0.00000 303 7.7222 0.00000 304 7.7694 0.00000 305 7.7925 0.00000 306 7.8015 0.00000 307 7.8885 0.00000 308 7.9195 0.00000 309 7.9215 0.00000 310 7.9620 0.00000 311 7.9668 0.00000 312 8.0093 0.00000 313 8.0546 0.00000 314 8.0595 0.00000 315 8.0875 0.00000 316 8.1083 0.00000 317 8.1502 0.00000 318 8.2064 0.00000 319 8.2242 0.00000 320 8.2570 0.00000 321 8.3190 0.00000 322 8.3348 0.00000 323 8.3654 0.00000 324 8.4067 0.00000 325 8.4475 0.00000 326 8.4671 0.00000 327 8.4987 0.00000 328 8.5008 0.00000 329 8.5399 0.00000 330 8.5481 0.00000 331 8.5795 0.00000 332 8.6537 0.00000 333 8.6583 0.00000 334 8.7170 0.00000 335 8.7359 0.00000 336 8.8004 0.00000 337 8.8082 0.00000 338 8.8553 0.00000 339 8.8729 0.00000 340 8.9436 0.00000 341 8.9539 0.00000 342 8.9865 0.00000 343 8.9957 0.00000 344 9.0262 0.00000 345 9.0297 0.00000 346 9.0477 0.00000 347 9.1459 0.00000 348 9.1836 0.00000 349 9.2016 0.00000 350 9.2159 0.00000 351 9.2316 0.00000 352 9.2618 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9777 2.00000 2 -27.9777 2.00000 3 -27.6454 2.00000 4 -27.6453 2.00000 5 -27.5496 2.00000 6 -27.5496 2.00000 7 -27.5433 2.00000 8 -27.5432 2.00000 9 -23.4697 2.00000 10 -23.4635 2.00000 11 -23.4048 2.00000 12 -23.3983 2.00000 13 -23.1246 2.00000 14 -23.1170 2.00000 15 -23.0622 2.00000 16 -23.0596 2.00000 17 -19.9921 2.00000 18 -19.9565 2.00000 19 -19.9282 2.00000 20 -19.8887 2.00000 21 -19.7752 2.00000 22 -19.7568 2.00000 23 -19.7258 2.00000 24 -19.7235 2.00000 25 -19.6845 2.00000 26 -19.6544 2.00000 27 -19.6282 2.00000 28 -19.6261 2.00000 29 -19.5536 2.00000 30 -19.5384 2.00000 31 -19.5365 2.00000 32 -19.5257 2.00000 33 -19.5192 2.00000 34 -19.5094 2.00000 35 -19.4731 2.00000 36 -19.4726 2.00000 37 -19.2998 2.00000 38 -19.2787 2.00000 39 -19.2366 2.00000 40 -19.2262 2.00000 41 -19.2165 2.00000 42 -19.2128 2.00000 43 -19.1914 2.00000 44 -19.1787 2.00000 45 -19.1764 2.00000 46 -19.1713 2.00000 47 -19.1175 2.00000 48 -19.1033 2.00000 49 -19.0773 2.00000 50 -19.0644 2.00000 51 -18.9660 2.00000 52 -18.9282 2.00000 53 -18.9278 2.00000 54 -18.9194 2.00000 55 -18.8810 2.00000 56 -18.8637 2.00000 57 -18.8610 2.00000 58 -18.8601 2.00000 59 -18.8243 2.00000 60 -18.8039 2.00000 61 -18.7681 2.00000 62 -18.7440 2.00000 63 -13.4277 2.00000 64 -13.4262 2.00000 65 -12.8721 2.00000 66 -12.8679 2.00000 67 -12.7926 2.00000 68 -12.7910 2.00000 69 -12.7315 2.00000 70 -12.7283 2.00000 71 -11.4912 2.00000 72 -11.4903 2.00000 73 -11.4836 2.00000 74 -11.4831 2.00000 75 -11.4520 2.00000 76 -11.4517 2.00000 77 -11.1830 2.00000 78 -11.1784 2.00000 79 -11.1585 2.00000 80 -11.1544 2.00000 81 -11.1534 2.00000 82 -11.1484 2.00000 83 -11.1298 2.00000 84 -11.1240 2.00000 85 -11.0986 2.00000 86 -11.0964 2.00000 87 -11.0695 2.00000 88 -11.0650 2.00000 89 -11.0468 2.00000 90 -11.0413 2.00000 91 -11.0402 2.00000 92 -11.0389 2.00000 93 -11.0303 2.00000 94 -11.0285 2.00000 95 -9.4791 2.00000 96 -9.2972 2.00000 97 -9.2646 2.00000 98 -9.1159 2.00000 99 -9.0359 2.00000 100 -8.8602 2.00000 101 -8.8501 2.00000 102 -8.6150 2.00000 103 -8.0455 2.00000 104 -7.9061 2.00000 105 -7.8476 2.00000 106 -7.7225 2.00000 107 -7.6726 2.00000 108 -7.6687 2.00000 109 -7.6288 2.00000 110 -7.6052 2.00000 111 -7.5988 2.00000 112 -7.4733 2.00000 113 -7.4481 2.00000 114 -7.4344 2.00000 115 -7.4254 2.00000 116 -7.4079 2.00000 117 -7.3780 2.00000 118 -7.3400 2.00000 119 -7.2947 2.00000 120 -7.2825 2.00000 121 -7.2394 2.00000 122 -7.2262 2.00000 123 -7.1926 2.00000 124 -7.0836 2.00000 125 -7.0148 2.00000 126 -6.9732 2.00000 127 -6.9601 2.00000 128 -6.8873 2.00000 129 -6.8126 2.00000 130 -6.7514 2.00000 131 -6.6379 2.00000 132 -6.6309 2.00000 133 -6.6023 2.00000 134 -6.5653 2.00000 135 -6.5388 2.00000 136 -6.5326 2.00000 137 -6.4209 2.00000 138 -6.3638 2.00000 139 -6.3494 2.00000 140 -6.2321 2.00000 141 -6.2232 2.00000 142 -6.1939 2.00000 143 -6.0969 2.00000 144 -6.0787 2.00000 145 -5.9579 2.00000 146 -5.9181 2.00000 147 -5.7309 2.00000 148 -5.7264 2.00000 149 -5.3607 2.00000 150 -5.2647 2.00000 151 -5.2194 2.00000 152 -5.1432 2.00000 153 -4.9322 2.00000 154 -4.8961 2.00000 155 -4.8081 2.00000 156 -4.7945 2.00000 157 -4.7767 2.00000 158 -4.6779 2.00000 159 -4.6445 2.00000 160 -4.5644 2.00000 161 -4.5269 2.00000 162 -4.5164 2.00000 163 -4.5024 2.00000 164 -4.3646 2.00000 165 -4.3419 2.00000 166 -4.3310 2.00000 167 -4.1551 2.00000 168 -4.1184 2.00000 169 -3.8506 2.00000 170 -3.7437 2.00000 171 -3.7383 2.00000 172 -3.6913 2.00000 173 -3.6392 2.00000 174 -3.6320 2.00000 175 -3.5253 2.00000 176 -3.5081 2.00000 177 -3.5005 2.00000 178 -3.4253 2.00000 179 -3.4106 2.00000 180 -3.4084 2.00000 181 -3.2938 2.00000 182 -3.2703 2.00000 183 -3.2340 2.00000 184 -3.2226 2.00000 185 -3.1989 2.00000 186 -3.1736 2.00000 187 -3.1671 2.00000 188 -3.1562 2.00000 189 -3.1067 2.00000 190 -3.0980 2.00000 191 -3.0783 2.00000 192 -3.0123 2.00000 193 -2.9971 2.00000 194 -2.9389 2.00000 195 -2.9127 2.00000 196 -2.8839 2.00000 197 -2.8620 2.00000 198 -2.8157 2.00000 199 -2.7888 2.00000 200 -2.7338 2.00000 201 -2.7322 2.00000 202 -2.6818 2.00000 203 -2.5815 2.00000 204 -2.5743 2.00000 205 -2.5573 2.00000 206 -2.5443 2.00000 207 -2.5293 2.00000 208 -2.4898 2.00000 209 -2.4275 2.00000 210 -2.3770 2.00000 211 -2.3235 2.00000 212 -2.2674 2.00000 213 -2.2569 2.00000 214 -2.2462 2.00000 215 -2.1993 2.00000 216 -2.1982 2.00000 217 -2.1915 2.00000 218 -2.1140 2.00000 219 -2.0624 2.00000 220 -2.0240 2.00000 221 -1.9669 2.00000 222 -1.9592 2.00000 223 -1.9138 2.00000 224 -1.7832 2.00000 225 -1.7601 2.00000 226 -1.7559 2.00000 227 -1.7547 2.00000 228 -1.6928 2.00000 229 -1.5842 2.00000 230 -1.5604 2.00000 231 -1.5370 2.00000 232 -1.5163 2.00000 233 -1.5163 2.00000 234 -1.4517 2.00000 235 -1.4026 2.00000 236 -1.3906 2.00000 237 -1.3414 2.00000 238 -1.2755 2.00000 239 -1.2680 2.00000 240 -1.2562 2.00000 241 -1.2314 2.00000 242 -1.1984 2.00000 243 -1.1765 2.00000 244 -1.1703 2.00000 245 -1.1327 2.00000 246 -1.1107 2.00000 247 -1.0731 2.00000 248 -1.0652 2.00000 249 -1.0610 2.00000 250 -1.0395 2.00000 251 -1.0108 2.00000 252 -1.0015 2.00000 253 -0.9614 2.00000 254 -0.9590 2.00000 255 -0.9527 2.00000 256 -0.9117 2.00000 257 -0.9088 2.00000 258 -0.8904 2.00000 259 -0.8801 2.00000 260 -0.8792 2.00000 261 -0.8744 2.00000 262 -0.8424 2.00000 263 -0.8336 2.00000 264 -0.8029 2.00000 265 -0.7842 2.00000 266 -0.7739 2.00000 267 -0.7699 2.00000 268 -0.7190 2.00000 269 -0.7107 2.00000 270 -0.7011 2.00000 271 -0.6825 2.00000 272 -0.6788 2.00000 273 -0.6528 2.00000 274 -0.6231 2.00000 275 -0.5842 2.00000 276 -0.5598 2.00000 277 -0.5557 2.00000 278 -0.4945 2.00000 279 -0.3701 2.00000 280 -0.3548 2.00000 281 5.2017 0.00000 282 5.4097 0.00000 283 5.4515 0.00000 284 5.9924 0.00000 285 6.5613 0.00000 286 6.6627 0.00000 287 6.8774 0.00000 288 6.9438 0.00000 289 6.9741 0.00000 290 7.1034 0.00000 291 7.1337 0.00000 292 7.1549 0.00000 293 7.2866 0.00000 294 7.3664 0.00000 295 7.3795 0.00000 296 7.3847 0.00000 297 7.4059 0.00000 298 7.4535 0.00000 299 7.4604 0.00000 300 7.5532 0.00000 301 7.5908 0.00000 302 7.7431 0.00000 303 7.7497 0.00000 304 7.7725 0.00000 305 7.8042 0.00000 306 7.8440 0.00000 307 7.8620 0.00000 308 7.9104 0.00000 309 7.9160 0.00000 310 7.9531 0.00000 311 7.9908 0.00000 312 8.0029 0.00000 313 8.0394 0.00000 314 8.0584 0.00000 315 8.0839 0.00000 316 8.0895 0.00000 317 8.1461 0.00000 318 8.1500 0.00000 319 8.1837 0.00000 320 8.2496 0.00000 321 8.2554 0.00000 322 8.2707 0.00000 323 8.4117 0.00000 324 8.4124 0.00000 325 8.4387 0.00000 326 8.4689 0.00000 327 8.4989 0.00000 328 8.5120 0.00000 329 8.5760 0.00000 330 8.5925 0.00000 331 8.6390 0.00000 332 8.7013 0.00000 333 8.7056 0.00000 334 8.7420 0.00000 335 8.7525 0.00000 336 8.7838 0.00000 337 8.8033 0.00000 338 8.8072 0.00000 339 8.8283 0.00000 340 8.8485 0.00000 341 8.9134 0.00000 342 8.9148 0.00000 343 8.9336 0.00000 344 9.0383 0.00000 345 9.0610 0.00000 346 9.0645 0.00000 347 9.0703 0.00000 348 9.1052 0.00000 349 9.1471 0.00000 350 9.2101 0.00000 351 9.2454 0.00000 352 9.2483 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9777 2.00000 2 -27.9777 2.00000 3 -27.6454 2.00000 4 -27.6453 2.00000 5 -27.5496 2.00000 6 -27.5496 2.00000 7 -27.5433 2.00000 8 -27.5432 2.00000 9 -23.4710 2.00000 10 -23.4616 2.00000 11 -23.4029 2.00000 12 -23.3998 2.00000 13 -23.1239 2.00000 14 -23.1184 2.00000 15 -23.0634 2.00000 16 -23.0586 2.00000 17 -19.9997 2.00000 18 -19.9672 2.00000 19 -19.9214 2.00000 20 -19.8777 2.00000 21 -19.7726 2.00000 22 -19.7655 2.00000 23 -19.7207 2.00000 24 -19.7187 2.00000 25 -19.6766 2.00000 26 -19.6629 2.00000 27 -19.6256 2.00000 28 -19.6223 2.00000 29 -19.5586 2.00000 30 -19.5558 2.00000 31 -19.5285 2.00000 32 -19.5276 2.00000 33 -19.5274 2.00000 34 -19.4858 2.00000 35 -19.4771 2.00000 36 -19.4705 2.00000 37 -19.3019 2.00000 38 -19.2732 2.00000 39 -19.2269 2.00000 40 -19.2262 2.00000 41 -19.2188 2.00000 42 -19.2097 2.00000 43 -19.1901 2.00000 44 -19.1875 2.00000 45 -19.1748 2.00000 46 -19.1618 2.00000 47 -19.1131 2.00000 48 -19.1077 2.00000 49 -19.0972 2.00000 50 -19.0563 2.00000 51 -18.9648 2.00000 52 -18.9316 2.00000 53 -18.9281 2.00000 54 -18.9211 2.00000 55 -18.8799 2.00000 56 -18.8654 2.00000 57 -18.8631 2.00000 58 -18.8629 2.00000 59 -18.8233 2.00000 60 -18.8030 2.00000 61 -18.7678 2.00000 62 -18.7438 2.00000 63 -13.4300 2.00000 64 -13.4296 2.00000 65 -12.8746 2.00000 66 -12.8697 2.00000 67 -12.7834 2.00000 68 -12.7826 2.00000 69 -12.7318 2.00000 70 -12.7276 2.00000 71 -11.4917 2.00000 72 -11.4910 2.00000 73 -11.4846 2.00000 74 -11.4827 2.00000 75 -11.4555 2.00000 76 -11.4549 2.00000 77 -11.1833 2.00000 78 -11.1783 2.00000 79 -11.1594 2.00000 80 -11.1539 2.00000 81 -11.1524 2.00000 82 -11.1489 2.00000 83 -11.1307 2.00000 84 -11.1253 2.00000 85 -11.0989 2.00000 86 -11.0952 2.00000 87 -11.0694 2.00000 88 -11.0650 2.00000 89 -11.0454 2.00000 90 -11.0421 2.00000 91 -11.0410 2.00000 92 -11.0395 2.00000 93 -11.0306 2.00000 94 -11.0279 2.00000 95 -9.4386 2.00000 96 -9.2487 2.00000 97 -9.2316 2.00000 98 -9.0948 2.00000 99 -9.0480 2.00000 100 -8.8921 2.00000 101 -8.8860 2.00000 102 -8.7270 2.00000 103 -8.0159 2.00000 104 -7.9424 2.00000 105 -7.8991 2.00000 106 -7.7060 2.00000 107 -7.7003 2.00000 108 -7.6599 2.00000 109 -7.6316 2.00000 110 -7.5965 2.00000 111 -7.5740 2.00000 112 -7.4934 2.00000 113 -7.4822 2.00000 114 -7.4382 2.00000 115 -7.4250 2.00000 116 -7.4084 2.00000 117 -7.3767 2.00000 118 -7.3283 2.00000 119 -7.2969 2.00000 120 -7.2899 2.00000 121 -7.2630 2.00000 122 -7.1815 2.00000 123 -7.1464 2.00000 124 -7.0809 2.00000 125 -7.0421 2.00000 126 -6.9387 2.00000 127 -6.9088 2.00000 128 -6.8929 2.00000 129 -6.7490 2.00000 130 -6.7153 2.00000 131 -6.6855 2.00000 132 -6.6469 2.00000 133 -6.5886 2.00000 134 -6.5805 2.00000 135 -6.5534 2.00000 136 -6.5124 2.00000 137 -6.3973 2.00000 138 -6.3416 2.00000 139 -6.2861 2.00000 140 -6.2770 2.00000 141 -6.2684 2.00000 142 -6.1593 2.00000 143 -6.1336 2.00000 144 -6.1294 2.00000 145 -5.9482 2.00000 146 -5.9290 2.00000 147 -5.7449 2.00000 148 -5.7035 2.00000 149 -5.3526 2.00000 150 -5.2766 2.00000 151 -5.1537 2.00000 152 -5.1289 2.00000 153 -4.9714 2.00000 154 -4.8777 2.00000 155 -4.8201 2.00000 156 -4.8188 2.00000 157 -4.7999 2.00000 158 -4.6594 2.00000 159 -4.6290 2.00000 160 -4.5905 2.00000 161 -4.5631 2.00000 162 -4.5394 2.00000 163 -4.4590 2.00000 164 -4.3603 2.00000 165 -4.3129 2.00000 166 -4.2773 2.00000 167 -4.2311 2.00000 168 -4.2041 2.00000 169 -3.8159 2.00000 170 -3.8065 2.00000 171 -3.7710 2.00000 172 -3.6564 2.00000 173 -3.6049 2.00000 174 -3.5702 2.00000 175 -3.5026 2.00000 176 -3.4670 2.00000 177 -3.4076 2.00000 178 -3.3612 2.00000 179 -3.3557 2.00000 180 -3.3138 2.00000 181 -3.3055 2.00000 182 -3.2643 2.00000 183 -3.2110 2.00000 184 -3.2069 2.00000 185 -3.1914 2.00000 186 -3.1883 2.00000 187 -3.1507 2.00000 188 -3.1461 2.00000 189 -3.1250 2.00000 190 -3.1130 2.00000 191 -3.0757 2.00000 192 -3.0526 2.00000 193 -3.0400 2.00000 194 -2.9727 2.00000 195 -2.9457 2.00000 196 -2.9183 2.00000 197 -2.8943 2.00000 198 -2.8698 2.00000 199 -2.8084 2.00000 200 -2.7758 2.00000 201 -2.7424 2.00000 202 -2.6658 2.00000 203 -2.6309 2.00000 204 -2.6129 2.00000 205 -2.6103 2.00000 206 -2.6029 2.00000 207 -2.5351 2.00000 208 -2.5224 2.00000 209 -2.3997 2.00000 210 -2.3861 2.00000 211 -2.3189 2.00000 212 -2.2959 2.00000 213 -2.2370 2.00000 214 -2.2313 2.00000 215 -2.1968 2.00000 216 -2.1888 2.00000 217 -2.1430 2.00000 218 -2.0300 2.00000 219 -2.0041 2.00000 220 -2.0032 2.00000 221 -1.9624 2.00000 222 -1.9489 2.00000 223 -1.8740 2.00000 224 -1.7854 2.00000 225 -1.7485 2.00000 226 -1.7444 2.00000 227 -1.7364 2.00000 228 -1.7292 2.00000 229 -1.5576 2.00000 230 -1.5519 2.00000 231 -1.5342 2.00000 232 -1.5290 2.00000 233 -1.5117 2.00000 234 -1.4765 2.00000 235 -1.4274 2.00000 236 -1.4034 2.00000 237 -1.3301 2.00000 238 -1.3050 2.00000 239 -1.2724 2.00000 240 -1.2325 2.00000 241 -1.2034 2.00000 242 -1.1902 2.00000 243 -1.1760 2.00000 244 -1.1725 2.00000 245 -1.1442 2.00000 246 -1.1059 2.00000 247 -1.0814 2.00000 248 -1.0652 2.00000 249 -1.0391 2.00000 250 -1.0347 2.00000 251 -1.0001 2.00000 252 -0.9947 2.00000 253 -0.9681 2.00000 254 -0.9495 2.00000 255 -0.9384 2.00000 256 -0.9251 2.00000 257 -0.9114 2.00000 258 -0.9054 2.00000 259 -0.8968 2.00000 260 -0.8898 2.00000 261 -0.8613 2.00000 262 -0.8590 2.00000 263 -0.8450 2.00000 264 -0.8252 2.00000 265 -0.8051 2.00000 266 -0.7964 2.00000 267 -0.7543 2.00000 268 -0.7536 2.00000 269 -0.7363 2.00000 270 -0.7157 2.00000 271 -0.7107 2.00000 272 -0.6536 2.00000 273 -0.6519 2.00000 274 -0.6428 2.00000 275 -0.5707 2.00000 276 -0.5689 2.00000 277 -0.5499 2.00000 278 -0.5368 2.00000 279 -0.3688 2.00000 280 -0.3427 2.00000 281 5.2381 0.00000 282 5.4709 0.00000 283 6.2327 0.00000 284 6.2365 0.00000 285 6.3600 0.00000 286 6.4520 0.00000 287 6.5885 0.00000 288 6.7968 0.00000 289 6.8044 0.00000 290 6.8849 0.00000 291 7.0363 0.00000 292 7.0746 0.00000 293 7.1287 0.00000 294 7.1589 0.00000 295 7.2784 0.00000 296 7.3377 0.00000 297 7.3419 0.00000 298 7.3523 0.00000 299 7.3795 0.00000 300 7.6174 0.00000 301 7.6188 0.00000 302 7.6377 0.00000 303 7.7336 0.00000 304 7.7816 0.00000 305 7.7844 0.00000 306 7.8324 0.00000 307 7.8744 0.00000 308 7.9417 0.00000 309 7.9634 0.00000 310 8.0436 0.00000 311 8.0462 0.00000 312 8.0708 0.00000 313 8.0826 0.00000 314 8.0903 0.00000 315 8.1274 0.00000 316 8.1990 0.00000 317 8.2292 0.00000 318 8.2481 0.00000 319 8.2565 0.00000 320 8.2945 0.00000 321 8.3396 0.00000 322 8.4081 0.00000 323 8.4121 0.00000 324 8.4266 0.00000 325 8.4943 0.00000 326 8.5171 0.00000 327 8.5411 0.00000 328 8.5678 0.00000 329 8.5692 0.00000 330 8.5889 0.00000 331 8.6044 0.00000 332 8.7581 0.00000 333 8.7647 0.00000 334 8.7686 0.00000 335 8.7984 0.00000 336 8.8052 0.00000 337 8.8375 0.00000 338 8.8843 0.00000 339 8.8968 0.00000 340 8.9165 0.00000 341 8.9190 0.00000 342 8.9452 0.00000 343 8.9911 0.00000 344 8.9930 0.00000 345 9.0846 0.00000 346 9.0874 0.00000 347 9.1083 0.00000 348 9.1297 0.00000 349 9.1326 0.00000 350 9.1332 0.00000 351 9.2449 0.00000 352 9.2880 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9777 2.00000 2 -27.9777 2.00000 3 -27.6453 2.00000 4 -27.6453 2.00000 5 -27.5496 2.00000 6 -27.5496 2.00000 7 -27.5433 2.00000 8 -27.5433 2.00000 9 -23.4703 2.00000 10 -23.4624 2.00000 11 -23.4038 2.00000 12 -23.3990 2.00000 13 -23.1244 2.00000 14 -23.1178 2.00000 15 -23.0629 2.00000 16 -23.0592 2.00000 17 -19.9996 2.00000 18 -19.9676 2.00000 19 -19.9214 2.00000 20 -19.8783 2.00000 21 -19.7707 2.00000 22 -19.7644 2.00000 23 -19.7218 2.00000 24 -19.7214 2.00000 25 -19.6749 2.00000 26 -19.6634 2.00000 27 -19.6258 2.00000 28 -19.6242 2.00000 29 -19.5606 2.00000 30 -19.5532 2.00000 31 -19.5330 2.00000 32 -19.5279 2.00000 33 -19.5219 2.00000 34 -19.4901 2.00000 35 -19.4740 2.00000 36 -19.4703 2.00000 37 -19.2985 2.00000 38 -19.2760 2.00000 39 -19.2311 2.00000 40 -19.2228 2.00000 41 -19.2195 2.00000 42 -19.2114 2.00000 43 -19.1905 2.00000 44 -19.1869 2.00000 45 -19.1743 2.00000 46 -19.1630 2.00000 47 -19.1129 2.00000 48 -19.1080 2.00000 49 -19.0885 2.00000 50 -19.0621 2.00000 51 -18.9662 2.00000 52 -18.9318 2.00000 53 -18.9272 2.00000 54 -18.9214 2.00000 55 -18.8806 2.00000 56 -18.8648 2.00000 57 -18.8639 2.00000 58 -18.8617 2.00000 59 -18.8235 2.00000 60 -18.8031 2.00000 61 -18.7679 2.00000 62 -18.7440 2.00000 63 -13.4300 2.00000 64 -13.4296 2.00000 65 -12.8724 2.00000 66 -12.8720 2.00000 67 -12.7833 2.00000 68 -12.7827 2.00000 69 -12.7296 2.00000 70 -12.7295 2.00000 71 -11.4917 2.00000 72 -11.4913 2.00000 73 -11.4840 2.00000 74 -11.4832 2.00000 75 -11.4554 2.00000 76 -11.4551 2.00000 77 -11.1812 2.00000 78 -11.1811 2.00000 79 -11.1590 2.00000 80 -11.1586 2.00000 81 -11.1477 2.00000 82 -11.1475 2.00000 83 -11.1293 2.00000 84 -11.1291 2.00000 85 -11.0967 2.00000 86 -11.0967 2.00000 87 -11.0672 2.00000 88 -11.0671 2.00000 89 -11.0440 2.00000 90 -11.0437 2.00000 91 -11.0406 2.00000 92 -11.0404 2.00000 93 -11.0292 2.00000 94 -11.0291 2.00000 95 -9.4393 2.00000 96 -9.2476 2.00000 97 -9.2291 2.00000 98 -9.0879 2.00000 99 -9.0507 2.00000 100 -8.9025 2.00000 101 -8.8870 2.00000 102 -8.7226 2.00000 103 -8.0144 2.00000 104 -7.9452 2.00000 105 -7.8969 2.00000 106 -7.7098 2.00000 107 -7.7050 2.00000 108 -7.6430 2.00000 109 -7.6350 2.00000 110 -7.5955 2.00000 111 -7.5574 2.00000 112 -7.5492 2.00000 113 -7.4969 2.00000 114 -7.4259 2.00000 115 -7.4026 2.00000 116 -7.3785 2.00000 117 -7.3663 2.00000 118 -7.3512 2.00000 119 -7.2866 2.00000 120 -7.2757 2.00000 121 -7.2647 2.00000 122 -7.1880 2.00000 123 -7.1607 2.00000 124 -7.0808 2.00000 125 -7.0585 2.00000 126 -6.9296 2.00000 127 -6.8961 2.00000 128 -6.8897 2.00000 129 -6.7576 2.00000 130 -6.7332 2.00000 131 -6.6889 2.00000 132 -6.6718 2.00000 133 -6.5760 2.00000 134 -6.5503 2.00000 135 -6.5491 2.00000 136 -6.5418 2.00000 137 -6.3801 2.00000 138 -6.3046 2.00000 139 -6.3028 2.00000 140 -6.2920 2.00000 141 -6.2651 2.00000 142 -6.1511 2.00000 143 -6.1461 2.00000 144 -6.1335 2.00000 145 -5.9429 2.00000 146 -5.9326 2.00000 147 -5.7328 2.00000 148 -5.7166 2.00000 149 -5.3270 2.00000 150 -5.2869 2.00000 151 -5.1573 2.00000 152 -5.1514 2.00000 153 -4.9262 2.00000 154 -4.9232 2.00000 155 -4.8337 2.00000 156 -4.8005 2.00000 157 -4.7493 2.00000 158 -4.7226 2.00000 159 -4.5950 2.00000 160 -4.5765 2.00000 161 -4.5749 2.00000 162 -4.5490 2.00000 163 -4.4225 2.00000 164 -4.4129 2.00000 165 -4.3125 2.00000 166 -4.2840 2.00000 167 -4.2355 2.00000 168 -4.1990 2.00000 169 -3.8217 2.00000 170 -3.8098 2.00000 171 -3.7629 2.00000 172 -3.6425 2.00000 173 -3.5929 2.00000 174 -3.5919 2.00000 175 -3.5139 2.00000 176 -3.4520 2.00000 177 -3.3884 2.00000 178 -3.3511 2.00000 179 -3.3511 2.00000 180 -3.3419 2.00000 181 -3.3215 2.00000 182 -3.2499 2.00000 183 -3.2281 2.00000 184 -3.2146 2.00000 185 -3.1955 2.00000 186 -3.1769 2.00000 187 -3.1650 2.00000 188 -3.1291 2.00000 189 -3.1168 2.00000 190 -3.1013 2.00000 191 -3.0732 2.00000 192 -3.0552 2.00000 193 -3.0412 2.00000 194 -2.9530 2.00000 195 -2.9408 2.00000 196 -2.9201 2.00000 197 -2.8793 2.00000 198 -2.8617 2.00000 199 -2.7866 2.00000 200 -2.7805 2.00000 201 -2.7417 2.00000 202 -2.7339 2.00000 203 -2.6339 2.00000 204 -2.6296 2.00000 205 -2.6055 2.00000 206 -2.5808 2.00000 207 -2.5383 2.00000 208 -2.5305 2.00000 209 -2.3927 2.00000 210 -2.3608 2.00000 211 -2.3136 2.00000 212 -2.2926 2.00000 213 -2.2497 2.00000 214 -2.2408 2.00000 215 -2.1845 2.00000 216 -2.1733 2.00000 217 -2.1650 2.00000 218 -2.0461 2.00000 219 -2.0351 2.00000 220 -1.9667 2.00000 221 -1.9601 2.00000 222 -1.9508 2.00000 223 -1.8812 2.00000 224 -1.7812 2.00000 225 -1.7600 2.00000 226 -1.7516 2.00000 227 -1.7429 2.00000 228 -1.7309 2.00000 229 -1.5621 2.00000 230 -1.5441 2.00000 231 -1.5366 2.00000 232 -1.5283 2.00000 233 -1.4858 2.00000 234 -1.4728 2.00000 235 -1.4321 2.00000 236 -1.3954 2.00000 237 -1.3333 2.00000 238 -1.3169 2.00000 239 -1.2711 2.00000 240 -1.2275 2.00000 241 -1.2072 2.00000 242 -1.1891 2.00000 243 -1.1779 2.00000 244 -1.1729 2.00000 245 -1.1253 2.00000 246 -1.1243 2.00000 247 -1.0925 2.00000 248 -1.0492 2.00000 249 -1.0459 2.00000 250 -1.0226 2.00000 251 -0.9983 2.00000 252 -0.9948 2.00000 253 -0.9855 2.00000 254 -0.9812 2.00000 255 -0.9479 2.00000 256 -0.9315 2.00000 257 -0.9030 2.00000 258 -0.8905 2.00000 259 -0.8895 2.00000 260 -0.8760 2.00000 261 -0.8578 2.00000 262 -0.8368 2.00000 263 -0.8168 2.00000 264 -0.8167 2.00000 265 -0.8009 2.00000 266 -0.7924 2.00000 267 -0.7896 2.00000 268 -0.7654 2.00000 269 -0.7252 2.00000 270 -0.7188 2.00000 271 -0.7022 2.00000 272 -0.6797 2.00000 273 -0.6486 2.00000 274 -0.6454 2.00000 275 -0.6012 2.00000 276 -0.5749 2.00000 277 -0.5592 2.00000 278 -0.4846 2.00000 279 -0.3694 2.00000 280 -0.3605 2.00000 281 5.4085 0.00000 282 5.7019 0.00000 283 5.8089 0.00000 284 5.8865 0.00000 285 6.4143 0.00000 286 6.4869 0.00000 287 6.6304 0.00000 288 6.7625 0.00000 289 6.7690 0.00000 290 6.9138 0.00000 291 7.1015 0.00000 292 7.1054 0.00000 293 7.1882 0.00000 294 7.2806 0.00000 295 7.3194 0.00000 296 7.3738 0.00000 297 7.3795 0.00000 298 7.4680 0.00000 299 7.5238 0.00000 300 7.5254 0.00000 301 7.5984 0.00000 302 7.6475 0.00000 303 7.6592 0.00000 304 7.7994 0.00000 305 7.8331 0.00000 306 7.8408 0.00000 307 7.8951 0.00000 308 7.9253 0.00000 309 7.9269 0.00000 310 7.9657 0.00000 311 8.0397 0.00000 312 8.0452 0.00000 313 8.0733 0.00000 314 8.1169 0.00000 315 8.1348 0.00000 316 8.1746 0.00000 317 8.2100 0.00000 318 8.2197 0.00000 319 8.2593 0.00000 320 8.2670 0.00000 321 8.3773 0.00000 322 8.3852 0.00000 323 8.4122 0.00000 324 8.4344 0.00000 325 8.4798 0.00000 326 8.4841 0.00000 327 8.5151 0.00000 328 8.5343 0.00000 329 8.5566 0.00000 330 8.5833 0.00000 331 8.6439 0.00000 332 8.6455 0.00000 333 8.6799 0.00000 334 8.7193 0.00000 335 8.7726 0.00000 336 8.8061 0.00000 337 8.8203 0.00000 338 8.8208 0.00000 339 8.8629 0.00000 340 8.9317 0.00000 341 8.9503 0.00000 342 8.9962 0.00000 343 9.0523 0.00000 344 9.0565 0.00000 345 9.1059 0.00000 346 9.1124 0.00000 347 9.1607 0.00000 348 9.1621 0.00000 349 9.1745 0.00000 350 9.1958 0.00000 351 9.1981 0.00000 352 9.2869 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9777 2.00000 2 -27.9777 2.00000 3 -27.6454 2.00000 4 -27.6453 2.00000 5 -27.5496 2.00000 6 -27.5496 2.00000 7 -27.5433 2.00000 8 -27.5432 2.00000 9 -23.4694 2.00000 10 -23.4632 2.00000 11 -23.4047 2.00000 12 -23.3981 2.00000 13 -23.1250 2.00000 14 -23.1173 2.00000 15 -23.0624 2.00000 16 -23.0598 2.00000 17 -20.0002 2.00000 18 -19.9668 2.00000 19 -19.9218 2.00000 20 -19.8776 2.00000 21 -19.7687 2.00000 22 -19.7653 2.00000 23 -19.7256 2.00000 24 -19.7209 2.00000 25 -19.6720 2.00000 26 -19.6637 2.00000 27 -19.6262 2.00000 28 -19.6253 2.00000 29 -19.5605 2.00000 30 -19.5535 2.00000 31 -19.5360 2.00000 32 -19.5236 2.00000 33 -19.5216 2.00000 34 -19.4939 2.00000 35 -19.4740 2.00000 36 -19.4678 2.00000 37 -19.2946 2.00000 38 -19.2781 2.00000 39 -19.2365 2.00000 40 -19.2236 2.00000 41 -19.2164 2.00000 42 -19.2126 2.00000 43 -19.1928 2.00000 44 -19.1829 2.00000 45 -19.1744 2.00000 46 -19.1650 2.00000 47 -19.1167 2.00000 48 -19.0983 2.00000 49 -19.0856 2.00000 50 -19.0677 2.00000 51 -18.9657 2.00000 52 -18.9317 2.00000 53 -18.9282 2.00000 54 -18.9220 2.00000 55 -18.8813 2.00000 56 -18.8646 2.00000 57 -18.8637 2.00000 58 -18.8608 2.00000 59 -18.8235 2.00000 60 -18.8032 2.00000 61 -18.7679 2.00000 62 -18.7441 2.00000 63 -13.4304 2.00000 64 -13.4292 2.00000 65 -12.8742 2.00000 66 -12.8701 2.00000 67 -12.7841 2.00000 68 -12.7817 2.00000 69 -12.7318 2.00000 70 -12.7274 2.00000 71 -11.4917 2.00000 72 -11.4914 2.00000 73 -11.4854 2.00000 74 -11.4818 2.00000 75 -11.4553 2.00000 76 -11.4552 2.00000 77 -11.1832 2.00000 78 -11.1785 2.00000 79 -11.1590 2.00000 80 -11.1547 2.00000 81 -11.1530 2.00000 82 -11.1484 2.00000 83 -11.1316 2.00000 84 -11.1247 2.00000 85 -11.0985 2.00000 86 -11.0962 2.00000 87 -11.0698 2.00000 88 -11.0645 2.00000 89 -11.0457 2.00000 90 -11.0417 2.00000 91 -11.0417 2.00000 92 -11.0392 2.00000 93 -11.0306 2.00000 94 -11.0278 2.00000 95 -9.4398 2.00000 96 -9.2453 2.00000 97 -9.2264 2.00000 98 -9.0789 2.00000 99 -9.0580 2.00000 100 -8.9042 2.00000 101 -8.8958 2.00000 102 -8.7176 2.00000 103 -8.0168 2.00000 104 -7.9423 2.00000 105 -7.8956 2.00000 106 -7.7262 2.00000 107 -7.6933 2.00000 108 -7.6490 2.00000 109 -7.6327 2.00000 110 -7.5958 2.00000 111 -7.5885 2.00000 112 -7.4971 2.00000 113 -7.4879 2.00000 114 -7.4298 2.00000 115 -7.4251 2.00000 116 -7.3901 2.00000 117 -7.3716 2.00000 118 -7.3109 2.00000 119 -7.2777 2.00000 120 -7.2772 2.00000 121 -7.2751 2.00000 122 -7.1888 2.00000 123 -7.1777 2.00000 124 -7.1002 2.00000 125 -7.0398 2.00000 126 -6.9185 2.00000 127 -6.8911 2.00000 128 -6.8783 2.00000 129 -6.7798 2.00000 130 -6.7565 2.00000 131 -6.6763 2.00000 132 -6.6339 2.00000 133 -6.6175 2.00000 134 -6.6169 2.00000 135 -6.5219 2.00000 136 -6.5022 2.00000 137 -6.3624 2.00000 138 -6.3054 2.00000 139 -6.3051 2.00000 140 -6.2909 2.00000 141 -6.2639 2.00000 142 -6.1768 2.00000 143 -6.1326 2.00000 144 -6.1276 2.00000 145 -5.9583 2.00000 146 -5.9131 2.00000 147 -5.7322 2.00000 148 -5.7241 2.00000 149 -5.3386 2.00000 150 -5.2297 2.00000 151 -5.1973 2.00000 152 -5.1476 2.00000 153 -4.9473 2.00000 154 -4.9166 2.00000 155 -4.8349 2.00000 156 -4.8012 2.00000 157 -4.7854 2.00000 158 -4.6552 2.00000 159 -4.6119 2.00000 160 -4.5718 2.00000 161 -4.5643 2.00000 162 -4.5548 2.00000 163 -4.4625 2.00000 164 -4.4005 2.00000 165 -4.3069 2.00000 166 -4.2924 2.00000 167 -4.2294 2.00000 168 -4.2058 2.00000 169 -3.8144 2.00000 170 -3.8091 2.00000 171 -3.7764 2.00000 172 -3.6373 2.00000 173 -3.6165 2.00000 174 -3.5685 2.00000 175 -3.4867 2.00000 176 -3.4418 2.00000 177 -3.3833 2.00000 178 -3.3765 2.00000 179 -3.3461 2.00000 180 -3.3376 2.00000 181 -3.3159 2.00000 182 -3.2741 2.00000 183 -3.2344 2.00000 184 -3.2119 2.00000 185 -3.1745 2.00000 186 -3.1676 2.00000 187 -3.1610 2.00000 188 -3.1237 2.00000 189 -3.1123 2.00000 190 -3.0983 2.00000 191 -3.0869 2.00000 192 -3.0500 2.00000 193 -3.0390 2.00000 194 -2.9809 2.00000 195 -2.9533 2.00000 196 -2.9425 2.00000 197 -2.8754 2.00000 198 -2.8325 2.00000 199 -2.7989 2.00000 200 -2.7679 2.00000 201 -2.7333 2.00000 202 -2.7206 2.00000 203 -2.6372 2.00000 204 -2.6294 2.00000 205 -2.6132 2.00000 206 -2.5680 2.00000 207 -2.5341 2.00000 208 -2.5226 2.00000 209 -2.4298 2.00000 210 -2.3469 2.00000 211 -2.3049 2.00000 212 -2.2893 2.00000 213 -2.2613 2.00000 214 -2.2376 2.00000 215 -2.1912 2.00000 216 -2.1638 2.00000 217 -2.1629 2.00000 218 -2.0594 2.00000 219 -1.9959 2.00000 220 -1.9946 2.00000 221 -1.9671 2.00000 222 -1.9603 2.00000 223 -1.8844 2.00000 224 -1.7804 2.00000 225 -1.7759 2.00000 226 -1.7538 2.00000 227 -1.7443 2.00000 228 -1.7315 2.00000 229 -1.5581 2.00000 230 -1.5435 2.00000 231 -1.5341 2.00000 232 -1.5266 2.00000 233 -1.4741 2.00000 234 -1.4699 2.00000 235 -1.4232 2.00000 236 -1.3923 2.00000 237 -1.3361 2.00000 238 -1.3055 2.00000 239 -1.2625 2.00000 240 -1.2612 2.00000 241 -1.2160 2.00000 242 -1.2086 2.00000 243 -1.1820 2.00000 244 -1.1755 2.00000 245 -1.1485 2.00000 246 -1.1270 2.00000 247 -1.0708 2.00000 248 -1.0603 2.00000 249 -1.0395 2.00000 250 -1.0131 2.00000 251 -1.0015 2.00000 252 -0.9956 2.00000 253 -0.9530 2.00000 254 -0.9482 2.00000 255 -0.9223 2.00000 256 -0.9165 2.00000 257 -0.9152 2.00000 258 -0.9149 2.00000 259 -0.8935 2.00000 260 -0.8651 2.00000 261 -0.8616 2.00000 262 -0.8535 2.00000 263 -0.8530 2.00000 264 -0.8228 2.00000 265 -0.8144 2.00000 266 -0.7845 2.00000 267 -0.7592 2.00000 268 -0.7429 2.00000 269 -0.7239 2.00000 270 -0.7229 2.00000 271 -0.7025 2.00000 272 -0.6787 2.00000 273 -0.6501 2.00000 274 -0.6463 2.00000 275 -0.6191 2.00000 276 -0.5918 2.00000 277 -0.5516 2.00000 278 -0.4898 2.00000 279 -0.3592 2.00000 280 -0.3584 2.00000 281 5.4952 0.00000 282 5.7260 0.00000 283 5.9591 0.00000 284 6.0019 0.00000 285 6.0632 0.00000 286 6.2299 0.00000 287 6.3756 0.00000 288 6.7212 0.00000 289 7.0085 0.00000 290 7.0179 0.00000 291 7.1764 0.00000 292 7.2235 0.00000 293 7.2470 0.00000 294 7.3072 0.00000 295 7.3431 0.00000 296 7.3912 0.00000 297 7.4063 0.00000 298 7.4080 0.00000 299 7.4644 0.00000 300 7.5911 0.00000 301 7.6189 0.00000 302 7.6686 0.00000 303 7.7714 0.00000 304 7.7841 0.00000 305 7.7944 0.00000 306 7.8575 0.00000 307 7.8940 0.00000 308 7.9025 0.00000 309 7.9132 0.00000 310 7.9953 0.00000 311 8.0161 0.00000 312 8.0639 0.00000 313 8.0888 0.00000 314 8.1359 0.00000 315 8.1382 0.00000 316 8.1558 0.00000 317 8.1675 0.00000 318 8.2347 0.00000 319 8.2422 0.00000 320 8.2809 0.00000 321 8.3080 0.00000 322 8.3418 0.00000 323 8.3900 0.00000 324 8.3905 0.00000 325 8.4238 0.00000 326 8.4413 0.00000 327 8.4736 0.00000 328 8.5582 0.00000 329 8.5789 0.00000 330 8.6126 0.00000 331 8.6292 0.00000 332 8.6713 0.00000 333 8.7212 0.00000 334 8.7728 0.00000 335 8.7830 0.00000 336 8.8049 0.00000 337 8.8067 0.00000 338 8.8638 0.00000 339 8.8807 0.00000 340 8.9003 0.00000 341 8.9219 0.00000 342 8.9234 0.00000 343 8.9429 0.00000 344 9.0624 0.00000 345 9.0649 0.00000 346 9.1180 0.00000 347 9.1878 0.00000 348 9.2190 0.00000 349 9.2333 0.00000 350 9.2431 0.00000 351 9.2710 0.00000 352 9.2750 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.154 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.154 -2.162 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.723 0.000 -0.000 -16.478 0.000 -0.000 -0.001 -0.001 0.000 -16.726 0.001 0.000 -16.480 0.001 -0.001 -0.001 -0.000 0.001 -16.725 -0.000 0.001 -16.479 0.000 0.000 -16.478 0.000 -0.000 -16.228 0.000 -0.000 -0.001 -0.001 0.000 -16.480 0.001 0.000 -16.231 0.001 -0.001 -0.001 -0.000 0.001 -16.479 -0.000 0.001 -16.230 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.024 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.225 0.000 0.086 0.013 0.000 -0.074 0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.407 0.000 0.000 -1.377 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.017 0.086 0.000 3.238 0.003 0.000 -1.245 0.007 0.000 0.000 0.033 -0.014 -0.005 -0.024 0.013 0.000 0.003 3.336 0.000 0.007 -1.325 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.377 0.000 0.000 1.360 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.074 0.000 -1.245 0.007 0.000 1.261 -0.016 0.000 0.000 -0.027 0.014 0.004 0.025 0.001 0.000 0.007 -1.325 0.000 -0.016 1.325 0.000 0.000 0.014 0.008 0.012 0.000 0.000 0.036 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.012 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2999532 Edisp (eV): -12.72487 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.41182 1161.41182 1161.41182 Ewald -5424.68376 -8340.51552 -7298.26481 -0.00000 0.00000 407.90366 Hartree 5823.71228 3867.63729 4331.27560 0.00000 0.00000 272.27259 E(xc) -2509.78741 -2514.37406 -2511.04293 0.00015 0.00002 1.26562 Local -8687.35512 -4028.19414 -5329.55569 0.00179 0.00000 -656.63770 n-local -688.18560 -696.79083 -688.44973 -0.01442 -0.00018 -1.88138 augment 157.09624 170.48170 156.25692 -0.00185 0.00018 -0.65234 Kinetic 10182.10710 10395.45377 10192.61476 0.06244 0.00111 -22.37900 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83796 -14.93174 -13.59241 -0.00000 0.00000 0.35086 ------------------------------------------------------------------------------------- Total 0.47759 0.17828 0.65354 0.00000 0.00000 0.24232 in kB 0.51467 0.19212 0.70428 0.00000 0.00000 0.26113 external pressure = 0.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1486.75 direct lattice vectors reciprocal lattice vectors 19.736199287 0.000000000 -0.111802826 0.050694693 -0.062540332 0.004656126 9.868099643 7.994840811 -0.055901413 0.000000000 0.125080664 0.000000000 -0.865872209 0.000000000 9.427392415 0.000601207 0.000000000 0.106129089 length of vectors 19.736515958 12.700393503 9.467072537 0.080640713 0.125080664 0.106130792 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.126E-04 0.490E+02 0.126E+03 0.238E-11 -.495E+02 0.560E+00 0.000E+00 0.495E+00 0.334E-02 -.128E-06 0.145E-02 0.127E+03 -.126E-04 -.490E+02 -.126E+03 -.687E-11 0.495E+02 -.560E+00 0.000E+00 -.495E+00 -.334E-02 0.128E-06 -.145E-02 -.133E+03 0.576E-06 0.594E+02 0.133E+03 0.410E-11 -.596E+02 0.662E+00 0.847E-21 0.175E+00 0.295E-03 0.258E-07 -.290E-02 0.133E+03 -.576E-06 -.594E+02 -.133E+03 -.325E-11 0.596E+02 -.662E+00 -.847E-21 -.175E+00 -.295E-03 -.258E-07 0.290E-02 -.347E+02 -.763E+02 -.649E+02 0.342E+02 0.757E+02 0.655E+02 0.477E+00 0.585E+00 -.437E+00 -.109E-02 0.280E-02 -.423E-02 0.347E+02 -.763E+02 0.649E+02 -.342E+02 0.757E+02 -.655E+02 -.477E+00 0.585E+00 0.437E+00 0.109E-02 0.280E-02 0.423E-02 0.347E+02 0.763E+02 0.649E+02 -.342E+02 -.757E+02 -.655E+02 -.477E+00 -.585E+00 0.437E+00 0.109E-02 -.280E-02 0.423E-02 -.347E+02 0.763E+02 -.649E+02 0.342E+02 -.757E+02 0.655E+02 0.477E+00 -.585E+00 -.437E+00 -.109E-02 -.280E-02 -.423E-02 -.656E-12 -.416E-13 -.217E-11 0.530E-13 0.122E-13 -.123E-13 0.820E-28 0.000E+00 0.000E+00 0.881E-12 -.780E-12 -.134E-11 0.820E-13 0.686E-13 0.896E-15 0.196E-13 -.671E-13 -.302E-12 -.252E-28 0.000E+00 -.404E-27 -.800E-12 0.681E-12 0.101E-11 -.837E-13 -.674E-14 -.338E-13 0.260E-13 0.579E-12 -.104E-10 -.202E-27 0.000E+00 -.404E-27 0.254E-12 0.539E-12 -.490E-12 -.481E-12 -.348E-12 0.187E-11 -.361E-13 0.877E-14 -.124E-13 0.278E-27 0.000E+00 -.404E-27 -.329E-12 0.574E-12 -.265E-11 -.156E+01 0.123E+01 0.284E+01 0.150E+01 -.108E+01 -.326E+01 0.632E-01 -.142E+00 0.422E+00 0.217E-03 -.762E-03 0.128E-02 0.156E+01 0.123E+01 -.284E+01 -.150E+01 -.108E+01 0.326E+01 -.632E-01 -.142E+00 -.422E+00 -.217E-03 -.762E-03 -.128E-02 0.156E+01 -.123E+01 -.284E+01 -.150E+01 0.108E+01 0.326E+01 -.632E-01 0.142E+00 -.422E+00 -.217E-03 0.762E-03 -.128E-02 -.156E+01 -.123E+01 0.284E+01 0.150E+01 0.108E+01 -.326E+01 0.632E-01 0.142E+00 0.422E+00 0.217E-03 0.762E-03 0.128E-02 -.548E+02 -.302E+00 -.314E+01 0.538E+02 -.143E+01 0.389E+01 0.102E+01 0.176E+01 -.771E+00 -.191E-02 -.279E-02 -.661E-03 0.548E+02 -.302E+00 0.314E+01 -.538E+02 -.143E+01 -.389E+01 -.102E+01 0.176E+01 0.771E+00 0.191E-02 -.279E-02 0.661E-03 0.548E+02 0.302E+00 0.314E+01 -.538E+02 0.143E+01 -.389E+01 -.102E+01 -.176E+01 0.771E+00 0.191E-02 0.279E-02 0.661E-03 -.548E+02 0.302E+00 -.314E+01 0.538E+02 0.143E+01 0.389E+01 0.102E+01 -.176E+01 -.771E+00 -.191E-02 0.279E-02 -.661E-03 0.486E+02 0.218E+01 0.104E+02 -.510E+02 -.950E+00 -.103E+02 0.243E+01 -.121E+01 -.135E+00 0.208E-02 -.444E-03 -.594E-03 -.486E+02 0.218E+01 -.104E+02 0.510E+02 -.950E+00 0.103E+02 -.243E+01 -.121E+01 0.135E+00 -.208E-02 -.444E-03 0.594E-03 -.486E+02 -.218E+01 -.104E+02 0.510E+02 0.950E+00 0.103E+02 -.243E+01 0.121E+01 0.135E+00 -.208E-02 0.444E-03 0.594E-03 0.486E+02 -.218E+01 0.104E+02 -.510E+02 0.950E+00 -.103E+02 0.243E+01 0.121E+01 -.135E+00 0.208E-02 0.444E-03 -.594E-03 0.123E+02 -.620E-05 -.544E+02 -.127E+02 0.112E-11 0.546E+02 0.406E+00 0.000E+00 -.213E+00 -.512E-03 0.207E-06 -.142E-02 -.123E+02 0.620E-05 0.544E+02 0.127E+02 0.672E-12 -.546E+02 -.406E+00 0.000E+00 0.213E+00 0.512E-03 -.207E-06 0.142E-02 0.324E+02 -.120E-05 0.732E+02 -.330E+02 -.100E-11 -.737E+02 0.598E+00 0.000E+00 0.572E+00 -.144E-02 0.257E-06 -.751E-02 -.324E+02 0.120E-05 -.732E+02 0.330E+02 0.564E-11 0.737E+02 -.598E+00 0.000E+00 -.572E+00 0.144E-02 -.257E-06 0.751E-02 0.190E+02 -.784E+02 0.297E+02 -.193E+02 0.786E+02 -.301E+02 0.295E+00 -.128E+00 0.309E+00 0.602E-03 -.160E-02 0.653E-02 -.190E+02 -.784E+02 -.297E+02 0.193E+02 0.786E+02 0.301E+02 -.295E+00 -.128E+00 -.309E+00 -.602E-03 -.160E-02 -.653E-02 -.190E+02 0.784E+02 -.297E+02 0.193E+02 -.786E+02 0.301E+02 -.295E+00 0.128E+00 -.309E+00 -.602E-03 0.160E-02 -.653E-02 0.190E+02 0.784E+02 0.297E+02 -.193E+02 -.786E+02 -.301E+02 0.295E+00 0.128E+00 0.309E+00 0.602E-03 0.160E-02 0.653E-02 0.249E+02 -.218E+03 0.966E+02 -.349E+02 0.253E+03 -.116E+03 0.101E+02 -.357E+02 0.195E+02 -.827E-02 0.549E-02 -.894E-02 -.249E+02 -.218E+03 -.966E+02 0.349E+02 0.253E+03 0.116E+03 -.101E+02 -.357E+02 -.195E+02 0.827E-02 0.549E-02 0.894E-02 -.249E+02 0.218E+03 -.966E+02 0.349E+02 -.253E+03 0.116E+03 -.101E+02 0.357E+02 -.195E+02 0.827E-02 -.549E-02 0.894E-02 0.249E+02 0.218E+03 0.966E+02 -.349E+02 -.253E+03 -.116E+03 0.101E+02 0.357E+02 0.195E+02 -.827E-02 -.549E-02 -.894E-02 0.692E+01 0.225E+03 0.113E+03 -.155E+02 -.262E+03 -.135E+03 0.861E+01 0.363E+02 0.219E+02 -.137E-02 -.132E-01 -.139E-02 -.692E+01 0.225E+03 -.113E+03 0.155E+02 -.262E+03 0.135E+03 -.861E+01 0.363E+02 -.219E+02 0.137E-02 -.132E-01 0.139E-02 -.692E+01 -.225E+03 -.113E+03 0.155E+02 0.262E+03 0.135E+03 -.861E+01 -.363E+02 -.219E+02 0.137E-02 0.132E-01 0.139E-02 0.692E+01 -.225E+03 0.113E+03 -.155E+02 0.262E+03 -.135E+03 0.861E+01 -.363E+02 0.219E+02 -.137E-02 0.132E-01 -.139E-02 0.358E+02 0.419E+01 -.234E+03 -.502E+02 -.508E+01 0.276E+03 0.145E+02 0.882E+00 -.415E+02 -.298E-02 -.348E-02 -.543E-02 -.358E+02 0.419E+01 0.234E+03 0.502E+02 -.508E+01 -.276E+03 -.145E+02 0.882E+00 0.415E+02 0.298E-02 -.348E-02 0.543E-02 -.358E+02 -.419E+01 0.234E+03 0.502E+02 0.508E+01 -.276E+03 -.145E+02 -.882E+00 0.415E+02 0.298E-02 0.348E-02 0.543E-02 0.358E+02 -.419E+01 -.234E+03 -.502E+02 0.508E+01 0.276E+03 0.145E+02 -.882E+00 -.415E+02 -.298E-02 0.348E-02 -.543E-02 -.112E+02 -.202E+03 0.106E+03 0.272E+01 0.236E+03 -.123E+03 0.852E+01 -.340E+02 0.176E+02 0.545E-03 -.375E-02 0.371E-02 0.112E+02 -.202E+03 -.106E+03 -.272E+01 0.236E+03 0.123E+03 -.852E+01 -.340E+02 -.176E+02 -.545E-03 -.375E-02 -.371E-02 0.112E+02 0.202E+03 -.106E+03 -.272E+01 -.236E+03 0.123E+03 -.852E+01 0.340E+02 -.176E+02 -.545E-03 0.375E-02 -.371E-02 -.112E+02 0.202E+03 0.106E+03 0.272E+01 -.236E+03 -.123E+03 0.852E+01 0.340E+02 0.176E+02 0.545E-03 0.375E-02 0.371E-02 0.141E+02 0.195E+03 0.108E+03 -.249E+02 -.227E+03 -.126E+03 0.108E+02 0.324E+02 0.177E+02 -.391E-02 -.611E-02 -.818E-02 -.141E+02 0.195E+03 -.108E+03 0.249E+02 -.227E+03 0.126E+03 -.108E+02 0.324E+02 -.177E+02 0.391E-02 -.611E-02 0.818E-02 -.141E+02 -.195E+03 -.108E+03 0.249E+02 0.227E+03 0.126E+03 -.108E+02 -.324E+02 -.177E+02 0.391E-02 0.611E-02 0.818E-02 0.141E+02 -.195E+03 0.108E+03 -.249E+02 0.227E+03 -.126E+03 0.108E+02 -.324E+02 0.177E+02 -.391E-02 0.611E-02 -.818E-02 0.287E+02 -.255E+01 -.219E+03 -.412E+02 0.341E+01 0.258E+03 0.126E+02 -.860E+00 -.389E+02 -.361E-02 0.407E-02 0.118E-01 -.287E+02 -.255E+01 0.219E+03 0.412E+02 0.341E+01 -.258E+03 -.126E+02 -.860E+00 0.389E+02 0.361E-02 0.407E-02 -.118E-01 -.287E+02 0.255E+01 0.219E+03 0.412E+02 -.341E+01 -.258E+03 -.126E+02 0.860E+00 0.389E+02 0.361E-02 -.407E-02 -.118E-01 0.287E+02 0.255E+01 -.219E+03 -.412E+02 -.341E+01 0.258E+03 0.126E+02 0.860E+00 -.389E+02 -.361E-02 -.407E-02 0.118E-01 -.246E+03 -.496E+02 -.112E+02 0.286E+03 0.562E+02 0.151E+02 -.405E+02 -.661E+01 -.389E+01 0.496E-02 0.115E-02 -.291E-02 0.246E+03 -.496E+02 0.112E+02 -.286E+03 0.562E+02 -.151E+02 0.405E+02 -.661E+01 0.389E+01 -.496E-02 0.116E-02 0.291E-02 0.246E+03 0.496E+02 0.112E+02 -.286E+03 -.562E+02 -.151E+02 0.405E+02 0.661E+01 0.389E+01 -.496E-02 -.115E-02 0.291E-02 -.246E+03 0.496E+02 -.112E+02 0.286E+03 -.562E+02 0.151E+02 -.405E+02 0.661E+01 -.389E+01 0.496E-02 -.116E-02 -.291E-02 -.272E+03 0.178E+02 -.867E+00 0.320E+03 -.193E+02 0.170E+01 -.471E+02 0.146E+01 -.866E+00 -.938E-03 -.344E-02 0.227E-02 0.272E+03 0.178E+02 0.867E+00 -.320E+03 -.193E+02 -.170E+01 0.471E+02 0.146E+01 0.866E+00 0.939E-03 -.344E-02 -.227E-02 0.272E+03 -.178E+02 0.867E+00 -.320E+03 0.193E+02 -.170E+01 0.471E+02 -.146E+01 0.866E+00 0.938E-03 0.344E-02 -.227E-02 -.272E+03 -.178E+02 -.867E+00 0.320E+03 0.193E+02 0.170E+01 -.471E+02 -.146E+01 -.866E+00 -.939E-03 0.344E-02 0.227E-02 -.783E+01 -.145E-05 -.116E+03 -.604E+01 0.132E-11 0.830E+02 0.139E+02 0.000E+00 0.328E+02 0.343E-02 -.612E-07 0.611E-02 0.783E+01 0.145E-05 0.116E+03 0.604E+01 -.267E-11 -.830E+02 -.139E+02 0.000E+00 -.328E+02 -.343E-02 0.612E-07 -.611E-02 -.420E-01 0.292E-05 -.106E+03 -.395E+01 0.430E-11 0.726E+02 0.398E+01 0.000E+00 0.330E+02 -.103E-02 -.298E-07 0.169E-02 0.420E-01 -.292E-05 0.106E+03 0.395E+01 -.416E-11 -.726E+02 -.398E+01 0.000E+00 -.330E+02 0.103E-02 0.298E-07 -.169E-02 0.227E+02 0.524E+02 -.882E+00 -.282E+02 -.200E+02 -.831E+01 0.554E+01 -.324E+02 0.924E+01 -.229E-02 0.392E-02 -.388E-02 -.227E+02 0.524E+02 0.882E+00 0.282E+02 -.200E+02 0.831E+01 -.554E+01 -.324E+02 -.924E+01 0.229E-02 0.392E-02 0.388E-02 -.227E+02 -.524E+02 0.882E+00 0.282E+02 0.200E+02 0.831E+01 -.554E+01 0.324E+02 -.924E+01 0.229E-02 -.392E-02 0.388E-02 0.227E+02 -.524E+02 -.882E+00 -.282E+02 0.200E+02 -.831E+01 0.554E+01 0.324E+02 0.924E+01 -.229E-02 -.392E-02 -.388E-02 0.194E+02 -.108E+03 0.145E+03 -.554E+02 0.101E+03 -.162E+03 0.360E+02 0.618E+01 0.171E+02 0.215E-03 -.774E-02 -.365E-02 -.194E+02 -.108E+03 -.145E+03 0.554E+02 0.101E+03 0.162E+03 -.360E+02 0.618E+01 -.171E+02 -.215E-03 -.774E-02 0.365E-02 -.194E+02 0.108E+03 -.145E+03 0.554E+02 -.101E+03 0.162E+03 -.360E+02 -.618E+01 -.171E+02 -.215E-03 0.774E-02 0.365E-02 0.194E+02 0.108E+03 0.145E+03 -.554E+02 -.101E+03 -.162E+03 0.360E+02 -.618E+01 0.171E+02 0.215E-03 0.774E-02 -.365E-02 0.238E+02 0.112E+03 0.882E+02 -.612E+02 -.101E+03 -.877E+02 0.374E+02 -.113E+02 -.554E+00 -.553E-02 -.271E-02 -.471E-02 -.238E+02 0.112E+03 -.882E+02 0.612E+02 -.101E+03 0.877E+02 -.374E+02 -.113E+02 0.554E+00 0.553E-02 -.271E-02 0.471E-02 -.238E+02 -.112E+03 -.882E+02 0.612E+02 0.101E+03 0.877E+02 -.374E+02 0.113E+02 0.554E+00 0.553E-02 0.271E-02 0.471E-02 0.238E+02 -.112E+03 0.882E+02 -.612E+02 0.101E+03 -.877E+02 0.374E+02 0.113E+02 -.554E+00 -.553E-02 0.271E-02 -.471E-02 -.186E+02 0.339E+02 -.283E+02 0.398E+02 -.118E+02 0.411E+02 -.211E+02 -.222E+02 -.128E+02 -.577E-03 0.334E-02 0.215E-02 0.186E+02 0.339E+02 0.283E+02 -.398E+02 -.118E+02 -.411E+02 0.211E+02 -.222E+02 0.128E+02 0.577E-03 0.334E-02 -.215E-02 0.186E+02 -.339E+02 0.283E+02 -.398E+02 0.118E+02 -.411E+02 0.211E+02 0.222E+02 0.128E+02 0.577E-03 -.334E-02 -.215E-02 -.186E+02 -.339E+02 -.283E+02 0.398E+02 0.118E+02 0.411E+02 -.211E+02 0.222E+02 -.128E+02 -.577E-03 -.334E-02 0.215E-02 0.353E+02 -.728E-05 -.488E+02 -.637E+02 0.371E-11 0.261E+02 0.284E+02 0.000E+00 0.226E+02 -.260E-03 0.163E-07 0.617E-02 -.353E+02 0.728E-05 0.488E+02 0.637E+02 -.270E-11 -.261E+02 -.284E+02 0.000E+00 -.226E+02 0.260E-03 -.163E-07 -.617E-02 -.723E+02 -.541E-05 -.366E+02 0.802E+02 0.447E-12 0.381E+02 -.786E+01 0.000E+00 -.149E+01 -.457E-03 -.290E-07 0.598E-03 0.723E+02 0.541E-05 0.366E+02 -.802E+02 -.866E-12 -.381E+02 0.786E+01 0.000E+00 0.149E+01 0.457E-03 0.290E-07 -.598E-03 0.320E+02 0.190E-06 -.916E+02 -.360E+02 0.155E-12 0.991E+02 0.404E+01 -.169E-20 -.744E+01 0.354E-03 -.365E-07 0.708E-03 -.320E+02 -.190E-06 0.916E+02 0.360E+02 -.286E-12 -.991E+02 -.404E+01 0.169E-20 0.744E+01 -.354E-03 0.365E-07 -.708E-03 -.531E+02 0.209E-05 -.385E+02 0.598E+02 0.792E-12 0.414E+02 -.675E+01 0.000E+00 -.287E+01 -.115E-03 -.586E-07 0.269E-03 0.531E+02 -.209E-05 0.385E+02 -.598E+02 -.730E-12 -.414E+02 0.675E+01 0.000E+00 0.287E+01 0.115E-03 0.586E-07 -.269E-03 0.486E+02 0.102E-05 -.882E+02 -.538E+02 0.131E-11 0.949E+02 0.523E+01 -.847E-21 -.661E+01 0.239E-03 0.900E-07 -.164E-03 -.486E+02 -.102E-05 0.882E+02 0.538E+02 -.131E-11 -.949E+02 -.523E+01 0.847E-21 0.661E+01 -.239E-03 -.900E-07 0.164E-03 -.364E+02 0.277E+02 -.474E+02 0.408E+02 -.297E+02 0.524E+02 -.442E+01 0.197E+01 -.503E+01 0.166E-03 0.425E-04 -.420E-03 0.364E+02 0.277E+02 0.474E+02 -.408E+02 -.297E+02 -.524E+02 0.442E+01 0.197E+01 0.503E+01 -.166E-03 0.425E-04 0.420E-03 0.364E+02 -.277E+02 0.474E+02 -.408E+02 0.297E+02 -.524E+02 0.442E+01 -.197E+01 0.503E+01 -.166E-03 -.425E-04 0.420E-03 -.364E+02 -.277E+02 -.474E+02 0.408E+02 0.297E+02 0.524E+02 -.442E+01 -.197E+01 -.503E+01 0.166E-03 -.425E-04 -.420E-03 0.399E+02 0.656E+02 0.201E+02 -.440E+02 -.717E+02 -.220E+02 0.411E+01 0.612E+01 0.194E+01 -.369E-03 0.230E-03 -.744E-03 -.399E+02 0.656E+02 -.201E+02 0.440E+02 -.717E+02 0.220E+02 -.411E+01 0.612E+01 -.194E+01 0.369E-03 0.230E-03 0.744E-03 -.399E+02 -.656E+02 -.201E+02 0.440E+02 0.717E+02 0.220E+02 -.411E+01 -.612E+01 -.194E+01 0.369E-03 -.230E-03 0.744E-03 0.399E+02 -.656E+02 0.201E+02 -.440E+02 0.717E+02 -.220E+02 0.411E+01 -.612E+01 0.194E+01 -.369E-03 -.230E-03 -.744E-03 -.617E+02 -.177E+02 0.472E+02 0.687E+02 0.172E+02 -.510E+02 -.689E+01 0.487E+00 0.380E+01 -.459E-03 -.535E-03 0.848E-04 0.617E+02 -.177E+02 -.472E+02 -.687E+02 0.172E+02 0.510E+02 0.689E+01 0.487E+00 -.380E+01 0.459E-03 -.535E-03 -.848E-04 0.617E+02 0.177E+02 -.472E+02 -.687E+02 -.172E+02 0.510E+02 0.689E+01 -.487E+00 -.380E+01 0.459E-03 0.535E-03 -.848E-04 -.617E+02 0.177E+02 0.472E+02 0.687E+02 -.172E+02 -.510E+02 -.689E+01 -.487E+00 0.380E+01 -.459E-03 0.535E-03 0.848E-04 -.218E+02 -.459E+02 -.243E+02 0.233E+02 0.495E+02 0.311E+02 -.156E+01 -.358E+01 -.680E+01 0.220E-03 -.629E-03 0.435E-03 0.218E+02 -.459E+02 0.243E+02 -.233E+02 0.495E+02 -.311E+02 0.156E+01 -.358E+01 0.680E+01 -.220E-03 -.629E-03 -.435E-03 0.218E+02 0.459E+02 0.243E+02 -.233E+02 -.495E+02 -.311E+02 0.156E+01 0.358E+01 0.680E+01 -.220E-03 0.629E-03 -.435E-03 -.218E+02 0.459E+02 -.243E+02 0.233E+02 -.495E+02 0.311E+02 -.156E+01 0.358E+01 -.680E+01 0.220E-03 0.629E-03 0.435E-03 -.486E+02 0.233E+02 0.644E+02 0.537E+02 -.229E+02 -.711E+02 -.505E+01 -.431E+00 0.665E+01 -.822E-03 -.170E-03 -.582E-03 0.486E+02 0.233E+02 -.644E+02 -.537E+02 -.229E+02 0.711E+02 0.505E+01 -.431E+00 -.665E+01 0.822E-03 -.170E-03 0.582E-03 0.486E+02 -.233E+02 -.644E+02 -.537E+02 0.229E+02 0.711E+02 0.505E+01 0.431E+00 -.665E+01 0.822E-03 0.170E-03 0.582E-03 -.486E+02 -.233E+02 0.644E+02 0.537E+02 0.229E+02 -.711E+02 -.505E+01 0.431E+00 0.665E+01 -.822E-03 0.170E-03 -.582E-03 -.366E+02 0.550E+02 -.237E+02 0.401E+02 -.595E+02 0.295E+02 -.342E+01 0.454E+01 -.581E+01 -.898E-03 0.228E-03 -.674E-03 0.366E+02 0.550E+02 0.237E+02 -.401E+02 -.595E+02 -.295E+02 0.342E+01 0.454E+01 0.581E+01 0.897E-03 0.228E-03 0.674E-03 0.366E+02 -.550E+02 0.237E+02 -.401E+02 0.595E+02 -.295E+02 0.342E+01 -.454E+01 0.581E+01 0.898E-03 -.228E-03 0.674E-03 -.366E+02 -.550E+02 -.237E+02 0.401E+02 0.595E+02 0.295E+02 -.342E+01 -.454E+01 -.581E+01 -.897E-03 -.228E-03 -.674E-03 -.295E+01 0.800E+02 -.295E+01 0.367E+01 -.876E+02 0.235E+01 -.751E+00 0.765E+01 0.597E+00 -.173E-03 0.208E-03 0.450E-03 0.295E+01 0.800E+02 0.295E+01 -.367E+01 -.876E+02 -.235E+01 0.751E+00 0.765E+01 -.597E+00 0.173E-03 0.208E-03 -.450E-03 0.295E+01 -.800E+02 0.295E+01 -.367E+01 0.876E+02 -.235E+01 0.751E+00 -.765E+01 -.597E+00 0.173E-03 -.208E-03 -.450E-03 -.295E+01 -.800E+02 -.295E+01 0.367E+01 0.876E+02 0.235E+01 -.751E+00 -.765E+01 0.597E+00 -.173E-03 -.208E-03 0.450E-03 0.454E+02 -.993E+01 0.208E+02 -.521E+02 0.116E+02 -.246E+02 0.674E+01 -.172E+01 0.377E+01 -.373E-03 0.173E-03 0.593E-03 -.454E+02 -.993E+01 -.208E+02 0.521E+02 0.116E+02 0.246E+02 -.674E+01 -.172E+01 -.377E+01 0.373E-03 0.173E-03 -.593E-03 -.454E+02 0.993E+01 -.208E+02 0.521E+02 -.116E+02 0.246E+02 -.674E+01 0.172E+01 -.377E+01 0.373E-03 -.173E-03 -.593E-03 0.454E+02 0.993E+01 0.208E+02 -.521E+02 -.116E+02 -.246E+02 0.674E+01 0.172E+01 0.377E+01 -.373E-03 -.173E-03 0.593E-03 -.590E+02 -.532E-05 0.161E+02 0.661E+02 0.742E-12 -.186E+02 -.705E+01 0.424E-21 0.246E+01 0.193E-03 -.369E-07 0.180E-03 0.590E+02 0.532E-05 -.161E+02 -.661E+02 -.387E-12 0.186E+02 0.705E+01 -.424E-21 -.246E+01 -.193E-03 0.369E-07 -.180E-03 0.130E+02 -.903E-06 -.789E+02 -.134E+02 0.499E-12 0.870E+02 0.382E+00 -.212E-21 -.810E+01 -.126E-03 0.384E-07 -.377E-03 -.130E+02 0.903E-06 0.789E+02 0.134E+02 -.456E-12 -.870E+02 -.382E+00 0.212E-21 0.810E+01 0.126E-03 -.384E-07 0.377E-03 ----------------------------------------------------------------------------------------------- 0.441E-12 0.295E-10 0.326E-09 0.451E-12 -.352E-12 0.242E-12 0.266E-14 -.178E-14 0.355E-14 -.489E-10 -.261E-10 -.248E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37706 0.00000 3.89928 -0.001262 0.000000 0.000546 5.49326 0.00000 5.41631 0.001262 0.000000 -0.000546 2.96793 0.00000 8.73962 -0.001998 0.000000 0.001106 15.90240 0.00000 0.57597 0.001998 0.000000 -0.001106 22.85950 4.95806 7.80981 -0.000272 -0.011458 0.000034 15.74702 4.95806 1.39398 0.000272 -0.011458 -0.000034 5.87892 3.03678 1.44988 0.000272 0.011458 -0.000034 12.99140 3.03678 7.86571 -0.000272 0.011458 0.000034 9.43516 0.00000 4.65779 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50111 3.99742 4.68575 0.000000 0.000000 -0.000000 14.36921 3.99742 4.62984 0.000000 0.000000 -0.000000 19.55222 4.00603 2.20312 0.005279 -0.021273 0.013454 19.05431 4.00603 7.00067 -0.005279 -0.021273 -0.013454 9.18621 3.98881 7.05657 -0.005279 0.021273 -0.013454 9.68412 3.98881 2.25902 0.005279 0.021273 0.013454 21.19314 5.27756 4.74986 -0.004154 0.007763 -0.006047 17.41339 5.27756 4.45392 0.004154 0.007763 0.006047 7.54529 2.71728 4.50982 0.004154 -0.007763 0.006047 11.32504 2.71728 4.80577 -0.004154 -0.007763 -0.006047 16.94178 2.72707 9.21763 -0.002037 0.007784 -0.004962 21.66474 2.72707 -0.01384 0.002037 0.007784 0.004962 11.79665 5.26777 0.04206 0.002037 -0.007784 0.004962 7.07368 5.26777 9.27353 -0.002037 -0.007784 -0.004962 3.87427 0.00000 2.52592 -0.000977 0.000000 0.010589 14.99606 0.00000 6.78967 0.000977 0.000000 -0.010589 2.23579 0.00000 5.68903 -0.007073 0.000000 0.011735 16.63453 0.00000 3.62656 0.007073 0.000000 -0.011735 23.23591 6.21032 1.16553 -0.003828 0.003213 -0.016649 15.37062 6.21032 8.03826 0.003828 0.003213 0.016649 5.50252 1.78453 8.09416 0.003828 -0.003213 0.016649 13.36781 1.78453 1.22143 -0.003828 -0.003213 -0.016649 20.33012 3.85468 8.56548 0.005916 0.010763 -0.009215 18.27641 3.85468 0.63830 -0.005916 0.010763 0.009215 8.40831 4.14016 0.69421 -0.005916 -0.010763 0.009215 10.46202 4.14016 8.62138 0.005916 -0.010763 -0.009215 20.78631 4.15025 3.88007 -0.012595 0.013065 -0.009526 17.82022 4.15025 5.32372 0.012595 0.013065 0.009526 7.95212 3.84459 5.37962 0.012595 -0.013065 0.009526 10.91821 3.84459 3.93597 -0.012595 -0.013065 -0.009526 20.61073 5.11630 6.09447 -0.000572 -0.000849 0.011588 17.99579 5.11630 3.10932 0.000572 -0.000849 -0.011588 8.12769 2.87854 3.16522 0.000572 0.000849 -0.011588 10.74264 2.87854 6.15037 -0.000572 0.000849 0.011588 20.74816 6.57541 4.13537 -0.007814 0.010355 -0.015689 17.85837 6.57541 5.06842 0.007814 0.010355 0.015689 7.99027 1.41943 5.12432 0.007814 -0.010355 0.015689 10.88006 1.41943 4.19127 -0.007814 -0.010355 -0.015689 20.28206 1.43873 8.82626 -0.008084 -0.011600 0.007256 18.32447 1.43873 0.37753 0.008084 -0.011600 -0.007256 8.45637 6.55611 0.43343 0.008084 0.011600 -0.007256 10.41396 6.55611 8.88216 -0.008084 0.011600 0.007256 21.13078 2.91584 1.36792 -0.002810 -0.005646 0.010146 17.47575 2.91584 7.83587 0.002810 -0.005646 -0.010146 7.60765 5.07900 7.89177 0.002810 0.005646 -0.010146 11.26268 5.07900 1.42382 -0.002810 0.005646 0.010146 22.67893 5.35372 4.85369 0.005815 -0.004326 0.005035 15.92760 5.35372 4.35010 -0.005815 -0.004326 -0.005035 6.05950 2.64112 4.40600 -0.005815 0.004326 -0.005035 12.81083 2.64112 4.90959 0.005815 0.004326 0.005035 3.39823 2.67759 0.11420 0.013680 0.007339 -0.002836 15.47210 2.67759 9.20139 -0.013680 0.007339 0.002836 25.34020 5.31725 9.14548 -0.013680 -0.007339 0.002836 13.26633 5.31725 0.05830 0.013680 -0.007339 -0.002836 0.71342 0.00000 1.95109 -0.005076 0.000000 0.004686 18.15691 0.00000 7.36450 0.005076 0.000000 -0.004686 9.96900 0.00000 6.61439 -0.006814 0.000000 -0.011567 8.90133 0.00000 2.70120 0.006814 0.000000 0.011567 3.59533 2.75296 6.07184 0.000233 -0.021497 0.013480 15.27500 2.75296 3.24375 -0.000233 -0.021497 -0.013480 25.14310 5.24188 3.18784 -0.000233 0.021497 -0.013480 13.46343 5.24188 6.01594 0.000233 0.021497 0.013480 20.25916 5.81537 1.50213 -0.004591 0.003843 0.010959 18.34737 5.81537 7.70166 0.004591 0.003843 -0.010959 8.47927 2.17947 7.75756 0.004591 -0.003843 -0.010959 10.39106 2.17947 1.55803 -0.004591 -0.003843 0.010959 19.73385 2.24388 6.12702 0.017192 0.004616 0.002758 18.87267 2.24388 3.07677 -0.017192 0.004616 -0.002758 9.00457 5.75096 3.13267 -0.017192 -0.004616 -0.002758 9.86575 5.75096 6.18292 0.017192 -0.004616 0.002758 3.59258 2.98225 3.16484 -0.007376 -0.004555 -0.007948 15.27774 2.98225 6.15075 0.007376 -0.004555 0.007948 25.14584 5.01259 6.09485 0.007376 0.004555 0.007948 13.46068 5.01259 3.10894 -0.007376 0.004555 -0.007948 12.22713 0.00000 7.90834 -0.010861 0.000000 -0.013546 6.64320 0.00000 1.40725 0.010861 0.000000 0.013546 1.67658 0.00000 2.15034 0.008933 0.000000 -0.011397 17.19375 0.00000 7.16525 -0.008933 0.000000 0.011397 0.26047 0.00000 2.81042 -0.015242 0.000000 0.019201 18.60985 0.00000 6.50517 0.015242 0.000000 -0.019201 10.88288 0.00000 7.01896 0.002274 0.000000 0.012983 7.98745 0.00000 2.29663 -0.002274 0.000000 -0.012983 9.37001 0.00000 7.37951 0.008379 0.000000 0.007920 9.50031 0.00000 1.93608 -0.008379 0.000000 -0.007920 4.22854 2.44534 6.79247 -0.020243 0.008696 -0.003082 14.64178 2.44534 2.52312 0.020243 0.008696 0.003082 24.50988 5.54950 2.46722 0.020243 -0.008696 0.003082 14.09664 5.54950 6.73657 -0.020243 -0.008696 -0.003082 3.07314 1.94453 5.82886 0.014121 0.008379 -0.003051 15.79719 1.94453 3.48673 -0.014121 0.008379 0.003051 25.66529 6.05031 3.43083 -0.014121 -0.008379 0.003051 12.94124 6.05031 5.77296 0.014121 -0.008379 -0.003051 21.13384 5.75730 1.04667 -0.001326 0.002662 0.009517 17.47268 5.75730 8.15711 0.001326 0.002662 -0.009517 7.60458 2.23754 8.21301 0.001326 -0.002662 -0.009517 11.26574 2.23754 1.10258 -0.001326 -0.002662 0.009517 20.47781 6.26213 2.35681 -0.002946 0.003943 -0.001634 18.12872 6.26213 6.84698 0.002946 0.003943 0.001634 8.26062 1.73271 6.90288 0.002946 -0.003943 0.001634 10.60971 1.73271 2.41271 -0.002946 -0.003943 -0.001634 20.34326 2.28739 5.36577 -0.015310 0.019900 -0.013107 18.26326 2.28739 3.83802 0.015310 0.019900 0.013107 8.39517 5.70745 3.89392 0.015310 -0.019900 0.013107 10.47516 5.70745 5.42167 -0.015310 -0.019900 -0.013107 20.16988 1.69488 6.81571 0.001274 -0.007759 0.000106 18.43664 1.69488 2.38808 -0.001274 -0.007759 -0.000106 8.56854 6.29997 2.44398 -0.001274 0.007759 -0.000106 10.30179 6.29997 6.87161 0.001274 0.007759 0.000106 3.68140 1.99998 3.08221 0.000886 -0.006079 0.008419 15.18893 1.99998 6.23338 -0.000886 -0.006079 -0.008419 25.05703 5.99486 6.17748 -0.000886 0.006079 -0.008419 13.54950 5.99486 3.02631 0.000886 0.006079 0.008419 22.48478 3.18461 2.57999 0.001694 0.010374 -0.003667 16.12175 3.18461 6.62380 -0.001694 0.010374 0.003667 6.25365 4.81023 6.67970 -0.001694 -0.010374 0.003667 12.61668 4.81023 2.63589 0.001694 -0.010374 -0.003667 13.17378 0.00000 7.60947 0.026538 0.000000 -0.020158 5.69655 0.00000 1.70612 -0.026538 0.000000 0.020158 12.20777 0.00000 8.88999 -0.013542 0.000000 -0.000168 6.66256 0.00000 0.42560 0.013542 0.000000 0.000168 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2104891268 eV energy without entropy= -689.2104891268 energy(sigma->0) = -689.21048913 d Force = 0.5099421E-03[ 0.443E-03, 0.577E-03] d Energy = 0.5822377E-03-0.723E-04 d Force =-0.5231551E+00[-0.523E+00,-0.523E+00] d Ewald =-0.1131208E+01 0.608E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000582 1 .order -0.000575 -0.000643 -0.000507 (g-gl).g = 0.284E-02 g.g = 0.286E-02 gl.gl = 0.586E-02 g(Force) = 0.252E-02 g(Stress)= 0.344E-03 ortho = 0.714E-04 gamma = 0.48545 trial = 0.22187 opt step = 0.88749 (harmonic = 1.04838) maximal distance =0.00273768 next E = -689.211426 (d E = -0.00152) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5215035E-02 (-0.2185184E-01) number of electron 559.9999943 magnetization augmentation part 35.1184092 magnetization free energy = -0.676490838580E+03 energy without entropy= -0.676490838580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1743885E-03 (-0.6158221E-03) number of electron 559.9999943 magnetization augmentation part 35.1080214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0201 1.0201 free energy = -0.676491012969E+03 energy without entropy= -0.676491012969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7514247E-04 (-0.2223293E-04) number of electron 559.9999943 magnetization augmentation part 35.1073174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 1.0733 1.6904 free energy = -0.676490937826E+03 energy without entropy= -0.676490937826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1936287E-04 (-0.1039030E-04) number of electron 559.9999943 magnetization augmentation part 35.1093585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 2.0682 1.0109 1.0109 free energy = -0.676490918463E+03 energy without entropy= -0.676490918463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4717869E-05 (-0.1224025E-05) number of electron 559.9999943 magnetization augmentation part 35.1093585 magnetization free energy = -0.676490913745E+03 energy without entropy= -0.676490913745E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2554 2 -35.2554 3 -34.9020 4 -34.9020 5 -34.8106 6 -34.8106 7 -34.8106 8 -34.8106 9 -38.9019 10 -38.9409 11 -38.8250 12 -38.8250 13 -38.8372 14 -38.8372 15 -38.8372 16 -38.8372 17 -95.0174 18 -95.0174 19 -95.0174 20 -95.0174 21 -94.6872 22 -94.6872 23 -94.6872 24 -94.6872 25 -93.7543 26 -93.7543 27 -93.2009 28 -93.2009 29 -93.0919 30 -93.0919 31 -93.0919 32 -93.0919 33 -74.2748 34 -74.2748 35 -74.2748 36 -74.2748 37 -74.5465 38 -74.5465 39 -74.5465 40 -74.5465 41 -74.4944 42 -74.4944 43 -74.4944 44 -74.4944 45 -74.6965 46 -74.6965 47 -74.6965 48 -74.6965 49 -74.4090 50 -74.4090 51 -74.4090 52 -74.4090 53 -74.3604 54 -74.3604 55 -74.3604 56 -74.3604 57 -74.5954 58 -74.5954 59 -74.5954 60 -74.5954 61 -74.0193 62 -74.0192 63 -74.0193 64 -74.0192 65 -75.0143 66 -75.0143 67 -74.6834 68 -74.6834 69 -74.9178 70 -74.9178 71 -74.9178 72 -74.9178 73 -74.7044 74 -74.7044 75 -74.7044 76 -74.7044 77 -75.2402 78 -75.2402 79 -75.2402 80 -75.2402 81 -74.9301 82 -74.9301 83 -74.9301 84 -74.9301 85 -74.9173 86 -74.9173 87 -38.5097 88 -38.5097 89 -38.9155 90 -38.9155 91 -37.8274 92 -37.8274 93 -38.7583 94 -38.7583 95 -38.0375 96 -38.0375 97 -38.0375 98 -38.0375 99 -38.3913 100 -38.3914 101 -38.3913 102 -38.3914 103 -38.1073 104 -38.1074 105 -38.1073 106 -38.1074 107 -38.3174 108 -38.3174 109 -38.3174 110 -38.3174 111 -38.9248 112 -38.9248 113 -38.9248 114 -38.9248 115 -38.7392 116 -38.7392 117 -38.7392 118 -38.7392 119 -38.4250 120 -38.4250 121 -38.4250 122 -38.4250 123 -38.2303 124 -38.2303 125 -38.2303 126 -38.2303 127 -38.4111 128 -38.4111 129 -38.5546 130 -38.5546 E-fermi : -0.0379 XC(G=0): -8.6711 alpha+bet : -7.9220 Fermi energy: -0.0378894326 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9802 2.00000 2 -27.9802 2.00000 3 -27.6450 2.00000 4 -27.6450 2.00000 5 -27.5482 2.00000 6 -27.5482 2.00000 7 -27.5419 2.00000 8 -27.5418 2.00000 9 -23.4735 2.00000 10 -23.4641 2.00000 11 -23.4051 2.00000 12 -23.4019 2.00000 13 -23.1264 2.00000 14 -23.1208 2.00000 15 -23.0660 2.00000 16 -23.0612 2.00000 17 -19.9939 2.00000 18 -19.9603 2.00000 19 -19.9301 2.00000 20 -19.8913 2.00000 21 -19.7748 2.00000 22 -19.7524 2.00000 23 -19.7214 2.00000 24 -19.7190 2.00000 25 -19.6756 2.00000 26 -19.6492 2.00000 27 -19.6226 2.00000 28 -19.6205 2.00000 29 -19.5495 2.00000 30 -19.5369 2.00000 31 -19.5305 2.00000 32 -19.5296 2.00000 33 -19.5267 2.00000 34 -19.5028 2.00000 35 -19.4785 2.00000 36 -19.4692 2.00000 37 -19.3089 2.00000 38 -19.2755 2.00000 39 -19.2318 2.00000 40 -19.2309 2.00000 41 -19.2179 2.00000 42 -19.2096 2.00000 43 -19.1858 2.00000 44 -19.1857 2.00000 45 -19.1818 2.00000 46 -19.1751 2.00000 47 -19.1171 2.00000 48 -19.1051 2.00000 49 -19.0880 2.00000 50 -19.0511 2.00000 51 -18.9674 2.00000 52 -18.9330 2.00000 53 -18.9276 2.00000 54 -18.9240 2.00000 55 -18.8841 2.00000 56 -18.8696 2.00000 57 -18.8673 2.00000 58 -18.8660 2.00000 59 -18.8180 2.00000 60 -18.7985 2.00000 61 -18.7617 2.00000 62 -18.7389 2.00000 63 -13.4311 2.00000 64 -13.4296 2.00000 65 -12.8736 2.00000 66 -12.8685 2.00000 67 -12.7936 2.00000 68 -12.7910 2.00000 69 -12.7322 2.00000 70 -12.7299 2.00000 71 -11.4931 2.00000 72 -11.4930 2.00000 73 -11.4869 2.00000 74 -11.4846 2.00000 75 -11.4545 2.00000 76 -11.4545 2.00000 77 -11.1831 2.00000 78 -11.1781 2.00000 79 -11.1585 2.00000 80 -11.1533 2.00000 81 -11.1517 2.00000 82 -11.1483 2.00000 83 -11.1279 2.00000 84 -11.1233 2.00000 85 -11.0978 2.00000 86 -11.0940 2.00000 87 -11.0681 2.00000 88 -11.0642 2.00000 89 -11.0452 2.00000 90 -11.0408 2.00000 91 -11.0383 2.00000 92 -11.0383 2.00000 93 -11.0291 2.00000 94 -11.0272 2.00000 95 -9.4814 2.00000 96 -9.3066 2.00000 97 -9.2773 2.00000 98 -9.1018 2.00000 99 -9.0623 2.00000 100 -8.8215 2.00000 101 -8.8132 2.00000 102 -8.6649 2.00000 103 -8.0604 2.00000 104 -7.9017 2.00000 105 -7.8432 2.00000 106 -7.7020 2.00000 107 -7.6878 2.00000 108 -7.6685 2.00000 109 -7.6330 2.00000 110 -7.5991 2.00000 111 -7.5787 2.00000 112 -7.5074 2.00000 113 -7.4735 2.00000 114 -7.4405 2.00000 115 -7.4269 2.00000 116 -7.4158 2.00000 117 -7.3929 2.00000 118 -7.3326 2.00000 119 -7.3179 2.00000 120 -7.2856 2.00000 121 -7.2530 2.00000 122 -7.1782 2.00000 123 -7.1736 2.00000 124 -7.0582 2.00000 125 -7.0248 2.00000 126 -6.9676 2.00000 127 -6.9641 2.00000 128 -6.8526 2.00000 129 -6.7892 2.00000 130 -6.7449 2.00000 131 -6.6480 2.00000 132 -6.6463 2.00000 133 -6.6394 2.00000 134 -6.5932 2.00000 135 -6.5672 2.00000 136 -6.5238 2.00000 137 -6.3769 2.00000 138 -6.3715 2.00000 139 -6.3422 2.00000 140 -6.2406 2.00000 141 -6.2170 2.00000 142 -6.2021 2.00000 143 -6.0940 2.00000 144 -6.0837 2.00000 145 -5.9409 2.00000 146 -5.9403 2.00000 147 -5.7489 2.00000 148 -5.7067 2.00000 149 -5.3442 2.00000 150 -5.3038 2.00000 151 -5.1744 2.00000 152 -5.1534 2.00000 153 -4.9343 2.00000 154 -4.8590 2.00000 155 -4.8542 2.00000 156 -4.8416 2.00000 157 -4.7751 2.00000 158 -4.6709 2.00000 159 -4.6059 2.00000 160 -4.5796 2.00000 161 -4.5684 2.00000 162 -4.5052 2.00000 163 -4.4436 2.00000 164 -4.4128 2.00000 165 -4.3355 2.00000 166 -4.2945 2.00000 167 -4.1404 2.00000 168 -4.1283 2.00000 169 -3.8250 2.00000 170 -3.7547 2.00000 171 -3.7412 2.00000 172 -3.7039 2.00000 173 -3.6512 2.00000 174 -3.6084 2.00000 175 -3.5409 2.00000 176 -3.5036 2.00000 177 -3.4815 2.00000 178 -3.4567 2.00000 179 -3.4220 2.00000 180 -3.3632 2.00000 181 -3.2797 2.00000 182 -3.2659 2.00000 183 -3.2499 2.00000 184 -3.2359 2.00000 185 -3.2109 2.00000 186 -3.1889 2.00000 187 -3.1841 2.00000 188 -3.1431 2.00000 189 -3.1355 2.00000 190 -3.1030 2.00000 191 -3.0703 2.00000 192 -2.9966 2.00000 193 -2.9822 2.00000 194 -2.9749 2.00000 195 -2.9107 2.00000 196 -2.8661 2.00000 197 -2.8351 2.00000 198 -2.8338 2.00000 199 -2.8241 2.00000 200 -2.7564 2.00000 201 -2.7491 2.00000 202 -2.6892 2.00000 203 -2.5835 2.00000 204 -2.5730 2.00000 205 -2.5583 2.00000 206 -2.5296 2.00000 207 -2.5246 2.00000 208 -2.5023 2.00000 209 -2.4039 2.00000 210 -2.3842 2.00000 211 -2.3207 2.00000 212 -2.2823 2.00000 213 -2.2657 2.00000 214 -2.2405 2.00000 215 -2.2221 2.00000 216 -2.2134 2.00000 217 -2.1514 2.00000 218 -2.1295 2.00000 219 -2.0765 2.00000 220 -2.0102 2.00000 221 -1.9708 2.00000 222 -1.9545 2.00000 223 -1.9116 2.00000 224 -1.7617 2.00000 225 -1.7615 2.00000 226 -1.7581 2.00000 227 -1.7329 2.00000 228 -1.6907 2.00000 229 -1.5850 2.00000 230 -1.5733 2.00000 231 -1.5484 2.00000 232 -1.5366 2.00000 233 -1.5033 2.00000 234 -1.4904 2.00000 235 -1.4045 2.00000 236 -1.3822 2.00000 237 -1.3314 2.00000 238 -1.2813 2.00000 239 -1.2633 2.00000 240 -1.2336 2.00000 241 -1.2145 2.00000 242 -1.1959 2.00000 243 -1.1948 2.00000 244 -1.1856 2.00000 245 -1.1423 2.00000 246 -1.0964 2.00000 247 -1.0836 2.00000 248 -1.0605 2.00000 249 -1.0577 2.00000 250 -1.0455 2.00000 251 -1.0422 2.00000 252 -0.9726 2.00000 253 -0.9706 2.00000 254 -0.9575 2.00000 255 -0.9487 2.00000 256 -0.9182 2.00000 257 -0.9098 2.00000 258 -0.8849 2.00000 259 -0.8755 2.00000 260 -0.8663 2.00000 261 -0.8509 2.00000 262 -0.8505 2.00000 263 -0.8375 2.00000 264 -0.8274 2.00000 265 -0.8111 2.00000 266 -0.8066 2.00000 267 -0.7448 2.00000 268 -0.7364 2.00000 269 -0.7131 2.00000 270 -0.7034 2.00000 271 -0.6598 2.00000 272 -0.6482 2.00000 273 -0.6457 2.00000 274 -0.6330 2.00000 275 -0.5669 2.00000 276 -0.5512 2.00000 277 -0.5415 2.00000 278 -0.5387 2.00000 279 -0.3652 2.00000 280 -0.3506 2.00000 281 4.6611 0.00000 282 5.7902 0.00000 283 6.0131 0.00000 284 6.2953 0.00000 285 6.4108 0.00000 286 6.6046 0.00000 287 6.6412 0.00000 288 6.7249 0.00000 289 6.8744 0.00000 290 6.9320 0.00000 291 7.0767 0.00000 292 7.1446 0.00000 293 7.1479 0.00000 294 7.2206 0.00000 295 7.3182 0.00000 296 7.3285 0.00000 297 7.3766 0.00000 298 7.4380 0.00000 299 7.6110 0.00000 300 7.6646 0.00000 301 7.6775 0.00000 302 7.7010 0.00000 303 7.7794 0.00000 304 7.7810 0.00000 305 7.7846 0.00000 306 7.8128 0.00000 307 7.8341 0.00000 308 7.9151 0.00000 309 7.9397 0.00000 310 8.0110 0.00000 311 8.0125 0.00000 312 8.0331 0.00000 313 8.0544 0.00000 314 8.0991 0.00000 315 8.1474 0.00000 316 8.1603 0.00000 317 8.1613 0.00000 318 8.1797 0.00000 319 8.2156 0.00000 320 8.2772 0.00000 321 8.2802 0.00000 322 8.2809 0.00000 323 8.3386 0.00000 324 8.4358 0.00000 325 8.4360 0.00000 326 8.4366 0.00000 327 8.4812 0.00000 328 8.5020 0.00000 329 8.5330 0.00000 330 8.6198 0.00000 331 8.6675 0.00000 332 8.6815 0.00000 333 8.6902 0.00000 334 8.6994 0.00000 335 8.7376 0.00000 336 8.7728 0.00000 337 8.8015 0.00000 338 8.8056 0.00000 339 8.9291 0.00000 340 8.9387 0.00000 341 8.9411 0.00000 342 8.9678 0.00000 343 8.9997 0.00000 344 9.0178 0.00000 345 9.0439 0.00000 346 9.0526 0.00000 347 9.1265 0.00000 348 9.1690 0.00000 349 9.1827 0.00000 350 9.2113 0.00000 351 9.2326 0.00000 352 9.2590 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9802 2.00000 2 -27.9802 2.00000 3 -27.6450 2.00000 4 -27.6450 2.00000 5 -27.5482 2.00000 6 -27.5482 2.00000 7 -27.5418 2.00000 8 -27.5418 2.00000 9 -23.4727 2.00000 10 -23.4649 2.00000 11 -23.4059 2.00000 12 -23.4011 2.00000 13 -23.1269 2.00000 14 -23.1203 2.00000 15 -23.0654 2.00000 16 -23.0617 2.00000 17 -19.9937 2.00000 18 -19.9606 2.00000 19 -19.9296 2.00000 20 -19.8922 2.00000 21 -19.7726 2.00000 22 -19.7516 2.00000 23 -19.7226 2.00000 24 -19.7204 2.00000 25 -19.6758 2.00000 26 -19.6478 2.00000 27 -19.6234 2.00000 28 -19.6226 2.00000 29 -19.5504 2.00000 30 -19.5365 2.00000 31 -19.5326 2.00000 32 -19.5293 2.00000 33 -19.5223 2.00000 34 -19.5045 2.00000 35 -19.4735 2.00000 36 -19.4730 2.00000 37 -19.3060 2.00000 38 -19.2784 2.00000 39 -19.2358 2.00000 40 -19.2263 2.00000 41 -19.2207 2.00000 42 -19.2106 2.00000 43 -19.1900 2.00000 44 -19.1847 2.00000 45 -19.1786 2.00000 46 -19.1735 2.00000 47 -19.1114 2.00000 48 -19.1114 2.00000 49 -19.0802 2.00000 50 -19.0570 2.00000 51 -18.9669 2.00000 52 -18.9330 2.00000 53 -18.9284 2.00000 54 -18.9242 2.00000 55 -18.8847 2.00000 56 -18.8687 2.00000 57 -18.8671 2.00000 58 -18.8658 2.00000 59 -18.8180 2.00000 60 -18.7985 2.00000 61 -18.7618 2.00000 62 -18.7390 2.00000 63 -13.4304 2.00000 64 -13.4304 2.00000 65 -12.8714 2.00000 66 -12.8708 2.00000 67 -12.7926 2.00000 68 -12.7921 2.00000 69 -12.7311 2.00000 70 -12.7306 2.00000 71 -11.4934 2.00000 72 -11.4930 2.00000 73 -11.4861 2.00000 74 -11.4853 2.00000 75 -11.4546 2.00000 76 -11.4544 2.00000 77 -11.1810 2.00000 78 -11.1808 2.00000 79 -11.1584 2.00000 80 -11.1582 2.00000 81 -11.1469 2.00000 82 -11.1468 2.00000 83 -11.1268 2.00000 84 -11.1266 2.00000 85 -11.0955 2.00000 86 -11.0954 2.00000 87 -11.0662 2.00000 88 -11.0661 2.00000 89 -11.0434 2.00000 90 -11.0430 2.00000 91 -11.0386 2.00000 92 -11.0383 2.00000 93 -11.0281 2.00000 94 -11.0281 2.00000 95 -9.4725 2.00000 96 -9.3286 2.00000 97 -9.2634 2.00000 98 -9.1328 2.00000 99 -9.0064 2.00000 100 -8.8737 2.00000 101 -8.7851 2.00000 102 -8.6684 2.00000 103 -8.0473 2.00000 104 -7.9278 2.00000 105 -7.8450 2.00000 106 -7.6876 2.00000 107 -7.6852 2.00000 108 -7.6640 2.00000 109 -7.6270 2.00000 110 -7.6216 2.00000 111 -7.5484 2.00000 112 -7.5376 2.00000 113 -7.4625 2.00000 114 -7.4259 2.00000 115 -7.4122 2.00000 116 -7.4120 2.00000 117 -7.3756 2.00000 118 -7.3684 2.00000 119 -7.3053 2.00000 120 -7.2953 2.00000 121 -7.2393 2.00000 122 -7.1897 2.00000 123 -7.1529 2.00000 124 -7.0804 2.00000 125 -7.0144 2.00000 126 -6.9939 2.00000 127 -6.9693 2.00000 128 -6.9282 2.00000 129 -6.7368 2.00000 130 -6.7175 2.00000 131 -6.6814 2.00000 132 -6.6448 2.00000 133 -6.6119 2.00000 134 -6.5758 2.00000 135 -6.5545 2.00000 136 -6.5221 2.00000 137 -6.4212 2.00000 138 -6.3524 2.00000 139 -6.3452 2.00000 140 -6.2362 2.00000 141 -6.2269 2.00000 142 -6.2020 2.00000 143 -6.0884 2.00000 144 -6.0863 2.00000 145 -5.9482 2.00000 146 -5.9311 2.00000 147 -5.7395 2.00000 148 -5.7162 2.00000 149 -5.3322 2.00000 150 -5.3112 2.00000 151 -5.1971 2.00000 152 -5.1491 2.00000 153 -4.9049 2.00000 154 -4.8890 2.00000 155 -4.8502 2.00000 156 -4.7916 2.00000 157 -4.7615 2.00000 158 -4.7201 2.00000 159 -4.5934 2.00000 160 -4.5774 2.00000 161 -4.5469 2.00000 162 -4.5295 2.00000 163 -4.4323 2.00000 164 -4.4229 2.00000 165 -4.3245 2.00000 166 -4.3233 2.00000 167 -4.1493 2.00000 168 -4.1233 2.00000 169 -3.8351 2.00000 170 -3.7700 2.00000 171 -3.7199 2.00000 172 -3.7008 2.00000 173 -3.6425 2.00000 174 -3.6123 2.00000 175 -3.5634 2.00000 176 -3.5247 2.00000 177 -3.4696 2.00000 178 -3.4579 2.00000 179 -3.4132 2.00000 180 -3.3857 2.00000 181 -3.2718 2.00000 182 -3.2549 2.00000 183 -3.2344 2.00000 184 -3.2285 2.00000 185 -3.1926 2.00000 186 -3.1787 2.00000 187 -3.1722 2.00000 188 -3.1719 2.00000 189 -3.1352 2.00000 190 -3.1034 2.00000 191 -3.0729 2.00000 192 -2.9912 2.00000 193 -2.9835 2.00000 194 -2.9548 2.00000 195 -2.9251 2.00000 196 -2.8953 2.00000 197 -2.8751 2.00000 198 -2.8289 2.00000 199 -2.8001 2.00000 200 -2.7400 2.00000 201 -2.7140 2.00000 202 -2.7042 2.00000 203 -2.5776 2.00000 204 -2.5642 2.00000 205 -2.5507 2.00000 206 -2.5370 2.00000 207 -2.5232 2.00000 208 -2.5074 2.00000 209 -2.4157 2.00000 210 -2.3793 2.00000 211 -2.3049 2.00000 212 -2.3026 2.00000 213 -2.2506 2.00000 214 -2.2432 2.00000 215 -2.2115 2.00000 216 -2.2029 2.00000 217 -2.1603 2.00000 218 -2.1278 2.00000 219 -2.1202 2.00000 220 -1.9958 2.00000 221 -1.9816 2.00000 222 -1.9480 2.00000 223 -1.8988 2.00000 224 -1.7719 2.00000 225 -1.7697 2.00000 226 -1.7562 2.00000 227 -1.7187 2.00000 228 -1.7099 2.00000 229 -1.5793 2.00000 230 -1.5772 2.00000 231 -1.5354 2.00000 232 -1.5316 2.00000 233 -1.5124 2.00000 234 -1.4590 2.00000 235 -1.4046 2.00000 236 -1.3964 2.00000 237 -1.3326 2.00000 238 -1.2806 2.00000 239 -1.2763 2.00000 240 -1.2251 2.00000 241 -1.2222 2.00000 242 -1.1957 2.00000 243 -1.1887 2.00000 244 -1.1701 2.00000 245 -1.1325 2.00000 246 -1.1145 2.00000 247 -1.1032 2.00000 248 -1.0812 2.00000 249 -1.0488 2.00000 250 -1.0196 2.00000 251 -1.0188 2.00000 252 -1.0115 2.00000 253 -0.9852 2.00000 254 -0.9593 2.00000 255 -0.9338 2.00000 256 -0.9276 2.00000 257 -0.9213 2.00000 258 -0.8973 2.00000 259 -0.8867 2.00000 260 -0.8593 2.00000 261 -0.8558 2.00000 262 -0.8243 2.00000 263 -0.8199 2.00000 264 -0.8006 2.00000 265 -0.7919 2.00000 266 -0.7796 2.00000 267 -0.7732 2.00000 268 -0.7461 2.00000 269 -0.7218 2.00000 270 -0.7168 2.00000 271 -0.6818 2.00000 272 -0.6524 2.00000 273 -0.6510 2.00000 274 -0.6248 2.00000 275 -0.5724 2.00000 276 -0.5598 2.00000 277 -0.5562 2.00000 278 -0.4867 2.00000 279 -0.3738 2.00000 280 -0.3625 2.00000 281 5.0128 0.00000 282 5.1839 0.00000 283 6.1110 0.00000 284 6.1974 0.00000 285 6.4297 0.00000 286 6.6159 0.00000 287 6.6503 0.00000 288 6.7832 0.00000 289 6.9265 0.00000 290 7.0321 0.00000 291 7.1194 0.00000 292 7.2129 0.00000 293 7.2841 0.00000 294 7.3015 0.00000 295 7.3202 0.00000 296 7.3701 0.00000 297 7.3931 0.00000 298 7.5078 0.00000 299 7.5685 0.00000 300 7.5685 0.00000 301 7.6394 0.00000 302 7.6425 0.00000 303 7.7213 0.00000 304 7.7682 0.00000 305 7.7889 0.00000 306 7.8015 0.00000 307 7.8859 0.00000 308 7.9176 0.00000 309 7.9188 0.00000 310 7.9599 0.00000 311 7.9655 0.00000 312 8.0086 0.00000 313 8.0512 0.00000 314 8.0578 0.00000 315 8.0862 0.00000 316 8.1059 0.00000 317 8.1491 0.00000 318 8.2041 0.00000 319 8.2218 0.00000 320 8.2576 0.00000 321 8.3165 0.00000 322 8.3310 0.00000 323 8.3638 0.00000 324 8.4035 0.00000 325 8.4475 0.00000 326 8.4659 0.00000 327 8.4961 0.00000 328 8.5007 0.00000 329 8.5389 0.00000 330 8.5470 0.00000 331 8.5790 0.00000 332 8.6490 0.00000 333 8.6565 0.00000 334 8.7157 0.00000 335 8.7364 0.00000 336 8.7990 0.00000 337 8.8062 0.00000 338 8.8523 0.00000 339 8.8714 0.00000 340 8.9427 0.00000 341 8.9525 0.00000 342 8.9847 0.00000 343 8.9926 0.00000 344 9.0241 0.00000 345 9.0299 0.00000 346 9.0471 0.00000 347 9.1444 0.00000 348 9.1822 0.00000 349 9.1999 0.00000 350 9.2138 0.00000 351 9.2278 0.00000 352 9.2649 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9802 2.00000 2 -27.9802 2.00000 3 -27.6450 2.00000 4 -27.6450 2.00000 5 -27.5482 2.00000 6 -27.5482 2.00000 7 -27.5419 2.00000 8 -27.5418 2.00000 9 -23.4719 2.00000 10 -23.4657 2.00000 11 -23.4068 2.00000 12 -23.4003 2.00000 13 -23.1274 2.00000 14 -23.1198 2.00000 15 -23.0649 2.00000 16 -23.0623 2.00000 17 -19.9943 2.00000 18 -19.9599 2.00000 19 -19.9298 2.00000 20 -19.8918 2.00000 21 -19.7704 2.00000 22 -19.7519 2.00000 23 -19.7238 2.00000 24 -19.7215 2.00000 25 -19.6763 2.00000 26 -19.6463 2.00000 27 -19.6253 2.00000 28 -19.6234 2.00000 29 -19.5507 2.00000 30 -19.5364 2.00000 31 -19.5363 2.00000 32 -19.5253 2.00000 33 -19.5194 2.00000 34 -19.5070 2.00000 35 -19.4733 2.00000 36 -19.4729 2.00000 37 -19.3019 2.00000 38 -19.2810 2.00000 39 -19.2422 2.00000 40 -19.2237 2.00000 41 -19.2203 2.00000 42 -19.2115 2.00000 43 -19.1932 2.00000 44 -19.1819 2.00000 45 -19.1770 2.00000 46 -19.1738 2.00000 47 -19.1164 2.00000 48 -19.1023 2.00000 49 -19.0754 2.00000 50 -19.0643 2.00000 51 -18.9674 2.00000 52 -18.9322 2.00000 53 -18.9286 2.00000 54 -18.9250 2.00000 55 -18.8853 2.00000 56 -18.8681 2.00000 57 -18.8670 2.00000 58 -18.8655 2.00000 59 -18.8180 2.00000 60 -18.7985 2.00000 61 -18.7620 2.00000 62 -18.7390 2.00000 63 -13.4311 2.00000 64 -13.4296 2.00000 65 -12.8733 2.00000 66 -12.8690 2.00000 67 -12.7929 2.00000 68 -12.7913 2.00000 69 -12.7325 2.00000 70 -12.7293 2.00000 71 -11.4937 2.00000 72 -11.4927 2.00000 73 -11.4860 2.00000 74 -11.4854 2.00000 75 -11.4546 2.00000 76 -11.4544 2.00000 77 -11.1828 2.00000 78 -11.1784 2.00000 79 -11.1581 2.00000 80 -11.1542 2.00000 81 -11.1524 2.00000 82 -11.1477 2.00000 83 -11.1287 2.00000 84 -11.1227 2.00000 85 -11.0973 2.00000 86 -11.0950 2.00000 87 -11.0684 2.00000 88 -11.0639 2.00000 89 -11.0457 2.00000 90 -11.0402 2.00000 91 -11.0391 2.00000 92 -11.0378 2.00000 93 -11.0291 2.00000 94 -11.0273 2.00000 95 -9.4818 2.00000 96 -9.2999 2.00000 97 -9.2674 2.00000 98 -9.1186 2.00000 99 -9.0346 2.00000 100 -8.8596 2.00000 101 -8.8484 2.00000 102 -8.6139 2.00000 103 -8.0521 2.00000 104 -7.9163 2.00000 105 -7.8506 2.00000 106 -7.7158 2.00000 107 -7.6819 2.00000 108 -7.6619 2.00000 109 -7.6288 2.00000 110 -7.6036 2.00000 111 -7.6012 2.00000 112 -7.4717 2.00000 113 -7.4503 2.00000 114 -7.4367 2.00000 115 -7.4266 2.00000 116 -7.4075 2.00000 117 -7.3808 2.00000 118 -7.3417 2.00000 119 -7.2960 2.00000 120 -7.2851 2.00000 121 -7.2376 2.00000 122 -7.2233 2.00000 123 -7.1935 2.00000 124 -7.0831 2.00000 125 -7.0171 2.00000 126 -6.9704 2.00000 127 -6.9576 2.00000 128 -6.8862 2.00000 129 -6.8146 2.00000 130 -6.7523 2.00000 131 -6.6399 2.00000 132 -6.6323 2.00000 133 -6.6029 2.00000 134 -6.5665 2.00000 135 -6.5403 2.00000 136 -6.5348 2.00000 137 -6.4215 2.00000 138 -6.3655 2.00000 139 -6.3500 2.00000 140 -6.2328 2.00000 141 -6.2242 2.00000 142 -6.1950 2.00000 143 -6.0980 2.00000 144 -6.0801 2.00000 145 -5.9582 2.00000 146 -5.9187 2.00000 147 -5.7304 2.00000 148 -5.7260 2.00000 149 -5.3591 2.00000 150 -5.2632 2.00000 151 -5.2212 2.00000 152 -5.1451 2.00000 153 -4.9301 2.00000 154 -4.8941 2.00000 155 -4.8065 2.00000 156 -4.7918 2.00000 157 -4.7761 2.00000 158 -4.6765 2.00000 159 -4.6464 2.00000 160 -4.5658 2.00000 161 -4.5305 2.00000 162 -4.5201 2.00000 163 -4.5020 2.00000 164 -4.3633 2.00000 165 -4.3416 2.00000 166 -4.3303 2.00000 167 -4.1544 2.00000 168 -4.1181 2.00000 169 -3.8499 2.00000 170 -3.7451 2.00000 171 -3.7416 2.00000 172 -3.6945 2.00000 173 -3.6425 2.00000 174 -3.6346 2.00000 175 -3.5257 2.00000 176 -3.5103 2.00000 177 -3.5019 2.00000 178 -3.4257 2.00000 179 -3.4110 2.00000 180 -3.4109 2.00000 181 -3.2937 2.00000 182 -3.2722 2.00000 183 -3.2362 2.00000 184 -3.2215 2.00000 185 -3.1999 2.00000 186 -3.1758 2.00000 187 -3.1676 2.00000 188 -3.1570 2.00000 189 -3.1078 2.00000 190 -3.1006 2.00000 191 -3.0816 2.00000 192 -3.0149 2.00000 193 -2.9995 2.00000 194 -2.9409 2.00000 195 -2.9135 2.00000 196 -2.8861 2.00000 197 -2.8629 2.00000 198 -2.8162 2.00000 199 -2.7905 2.00000 200 -2.7354 2.00000 201 -2.7339 2.00000 202 -2.6830 2.00000 203 -2.5823 2.00000 204 -2.5738 2.00000 205 -2.5573 2.00000 206 -2.5444 2.00000 207 -2.5276 2.00000 208 -2.4903 2.00000 209 -2.4279 2.00000 210 -2.3769 2.00000 211 -2.3247 2.00000 212 -2.2685 2.00000 213 -2.2607 2.00000 214 -2.2493 2.00000 215 -2.2010 2.00000 216 -2.1999 2.00000 217 -2.1927 2.00000 218 -2.1131 2.00000 219 -2.0670 2.00000 220 -2.0238 2.00000 221 -1.9664 2.00000 222 -1.9580 2.00000 223 -1.9141 2.00000 224 -1.7845 2.00000 225 -1.7615 2.00000 226 -1.7559 2.00000 227 -1.7556 2.00000 228 -1.6938 2.00000 229 -1.5863 2.00000 230 -1.5617 2.00000 231 -1.5401 2.00000 232 -1.5190 2.00000 233 -1.5169 2.00000 234 -1.4537 2.00000 235 -1.4034 2.00000 236 -1.3911 2.00000 237 -1.3441 2.00000 238 -1.2762 2.00000 239 -1.2688 2.00000 240 -1.2585 2.00000 241 -1.2336 2.00000 242 -1.2009 2.00000 243 -1.1790 2.00000 244 -1.1725 2.00000 245 -1.1342 2.00000 246 -1.1118 2.00000 247 -1.0755 2.00000 248 -1.0671 2.00000 249 -1.0617 2.00000 250 -1.0438 2.00000 251 -1.0114 2.00000 252 -1.0027 2.00000 253 -0.9621 2.00000 254 -0.9599 2.00000 255 -0.9555 2.00000 256 -0.9131 2.00000 257 -0.9105 2.00000 258 -0.8922 2.00000 259 -0.8815 2.00000 260 -0.8803 2.00000 261 -0.8751 2.00000 262 -0.8419 2.00000 263 -0.8364 2.00000 264 -0.8042 2.00000 265 -0.7853 2.00000 266 -0.7723 2.00000 267 -0.7695 2.00000 268 -0.7204 2.00000 269 -0.7104 2.00000 270 -0.7019 2.00000 271 -0.6827 2.00000 272 -0.6773 2.00000 273 -0.6525 2.00000 274 -0.6241 2.00000 275 -0.5834 2.00000 276 -0.5591 2.00000 277 -0.5557 2.00000 278 -0.4933 2.00000 279 -0.3701 2.00000 280 -0.3543 2.00000 281 5.1949 0.00000 282 5.4071 0.00000 283 5.4495 0.00000 284 5.9880 0.00000 285 6.5558 0.00000 286 6.6609 0.00000 287 6.8756 0.00000 288 6.9414 0.00000 289 6.9667 0.00000 290 7.1031 0.00000 291 7.1273 0.00000 292 7.1510 0.00000 293 7.2833 0.00000 294 7.3643 0.00000 295 7.3749 0.00000 296 7.3826 0.00000 297 7.4045 0.00000 298 7.4520 0.00000 299 7.4582 0.00000 300 7.5513 0.00000 301 7.5881 0.00000 302 7.7407 0.00000 303 7.7452 0.00000 304 7.7713 0.00000 305 7.8005 0.00000 306 7.8418 0.00000 307 7.8576 0.00000 308 7.9090 0.00000 309 7.9159 0.00000 310 7.9535 0.00000 311 7.9898 0.00000 312 7.9981 0.00000 313 8.0373 0.00000 314 8.0583 0.00000 315 8.0828 0.00000 316 8.0878 0.00000 317 8.1434 0.00000 318 8.1494 0.00000 319 8.1823 0.00000 320 8.2475 0.00000 321 8.2536 0.00000 322 8.2700 0.00000 323 8.4109 0.00000 324 8.4157 0.00000 325 8.4391 0.00000 326 8.4646 0.00000 327 8.4953 0.00000 328 8.5095 0.00000 329 8.5752 0.00000 330 8.5892 0.00000 331 8.6381 0.00000 332 8.7000 0.00000 333 8.7018 0.00000 334 8.7420 0.00000 335 8.7538 0.00000 336 8.7815 0.00000 337 8.7996 0.00000 338 8.8071 0.00000 339 8.8233 0.00000 340 8.8481 0.00000 341 8.9120 0.00000 342 8.9127 0.00000 343 8.9314 0.00000 344 9.0409 0.00000 345 9.0586 0.00000 346 9.0631 0.00000 347 9.0665 0.00000 348 9.1017 0.00000 349 9.1422 0.00000 350 9.2138 0.00000 351 9.2422 0.00000 352 9.2473 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9802 2.00000 2 -27.9802 2.00000 3 -27.6450 2.00000 4 -27.6450 2.00000 5 -27.5482 2.00000 6 -27.5482 2.00000 7 -27.5419 2.00000 8 -27.5418 2.00000 9 -23.4732 2.00000 10 -23.4638 2.00000 11 -23.4049 2.00000 12 -23.4018 2.00000 13 -23.1267 2.00000 14 -23.1212 2.00000 15 -23.0661 2.00000 16 -23.0613 2.00000 17 -20.0021 2.00000 18 -19.9706 2.00000 19 -19.9226 2.00000 20 -19.8808 2.00000 21 -19.7682 2.00000 22 -19.7608 2.00000 23 -19.7183 2.00000 24 -19.7167 2.00000 25 -19.6693 2.00000 26 -19.6543 2.00000 27 -19.6225 2.00000 28 -19.6194 2.00000 29 -19.5553 2.00000 30 -19.5543 2.00000 31 -19.5290 2.00000 32 -19.5289 2.00000 33 -19.5247 2.00000 34 -19.4836 2.00000 35 -19.4774 2.00000 36 -19.4706 2.00000 37 -19.3045 2.00000 38 -19.2743 2.00000 39 -19.2317 2.00000 40 -19.2309 2.00000 41 -19.2177 2.00000 42 -19.2093 2.00000 43 -19.1888 2.00000 44 -19.1882 2.00000 45 -19.1810 2.00000 46 -19.1630 2.00000 47 -19.1123 2.00000 48 -19.1064 2.00000 49 -19.0956 2.00000 50 -19.0560 2.00000 51 -18.9662 2.00000 52 -18.9355 2.00000 53 -18.9289 2.00000 54 -18.9266 2.00000 55 -18.8843 2.00000 56 -18.8701 2.00000 57 -18.8695 2.00000 58 -18.8672 2.00000 59 -18.8173 2.00000 60 -18.7975 2.00000 61 -18.7617 2.00000 62 -18.7389 2.00000 63 -13.4334 2.00000 64 -13.4329 2.00000 65 -12.8757 2.00000 66 -12.8709 2.00000 67 -12.7839 2.00000 68 -12.7831 2.00000 69 -12.7328 2.00000 70 -12.7286 2.00000 71 -11.4942 2.00000 72 -11.4935 2.00000 73 -11.4869 2.00000 74 -11.4850 2.00000 75 -11.4581 2.00000 76 -11.4575 2.00000 77 -11.1832 2.00000 78 -11.1783 2.00000 79 -11.1590 2.00000 80 -11.1537 2.00000 81 -11.1514 2.00000 82 -11.1482 2.00000 83 -11.1296 2.00000 84 -11.1241 2.00000 85 -11.0976 2.00000 86 -11.0938 2.00000 87 -11.0683 2.00000 88 -11.0639 2.00000 89 -11.0443 2.00000 90 -11.0410 2.00000 91 -11.0399 2.00000 92 -11.0384 2.00000 93 -11.0294 2.00000 94 -11.0267 2.00000 95 -9.4419 2.00000 96 -9.2521 2.00000 97 -9.2349 2.00000 98 -9.0927 2.00000 99 -9.0513 2.00000 100 -8.8906 2.00000 101 -8.8841 2.00000 102 -8.7253 2.00000 103 -8.0242 2.00000 104 -7.9531 2.00000 105 -7.9014 2.00000 106 -7.6989 2.00000 107 -7.6938 2.00000 108 -7.6675 2.00000 109 -7.6295 2.00000 110 -7.5955 2.00000 111 -7.5783 2.00000 112 -7.4940 2.00000 113 -7.4805 2.00000 114 -7.4400 2.00000 115 -7.4276 2.00000 116 -7.4102 2.00000 117 -7.3777 2.00000 118 -7.3295 2.00000 119 -7.2991 2.00000 120 -7.2876 2.00000 121 -7.2652 2.00000 122 -7.1833 2.00000 123 -7.1446 2.00000 124 -7.0816 2.00000 125 -7.0371 2.00000 126 -6.9337 2.00000 127 -6.9098 2.00000 128 -6.8958 2.00000 129 -6.7504 2.00000 130 -6.7168 2.00000 131 -6.6856 2.00000 132 -6.6474 2.00000 133 -6.5908 2.00000 134 -6.5818 2.00000 135 -6.5550 2.00000 136 -6.5145 2.00000 137 -6.3988 2.00000 138 -6.3425 2.00000 139 -6.2871 2.00000 140 -6.2781 2.00000 141 -6.2697 2.00000 142 -6.1598 2.00000 143 -6.1349 2.00000 144 -6.1301 2.00000 145 -5.9488 2.00000 146 -5.9294 2.00000 147 -5.7444 2.00000 148 -5.7033 2.00000 149 -5.3523 2.00000 150 -5.2753 2.00000 151 -5.1555 2.00000 152 -5.1296 2.00000 153 -4.9688 2.00000 154 -4.8751 2.00000 155 -4.8191 2.00000 156 -4.8183 2.00000 157 -4.7978 2.00000 158 -4.6581 2.00000 159 -4.6311 2.00000 160 -4.5933 2.00000 161 -4.5652 2.00000 162 -4.5420 2.00000 163 -4.4586 2.00000 164 -4.3595 2.00000 165 -4.3124 2.00000 166 -4.2771 2.00000 167 -4.2302 2.00000 168 -4.2032 2.00000 169 -3.8176 2.00000 170 -3.8054 2.00000 171 -3.7756 2.00000 172 -3.6582 2.00000 173 -3.6076 2.00000 174 -3.5733 2.00000 175 -3.5039 2.00000 176 -3.4665 2.00000 177 -3.4102 2.00000 178 -3.3630 2.00000 179 -3.3577 2.00000 180 -3.3159 2.00000 181 -3.3072 2.00000 182 -3.2664 2.00000 183 -3.2129 2.00000 184 -3.2065 2.00000 185 -3.1929 2.00000 186 -3.1884 2.00000 187 -3.1532 2.00000 188 -3.1479 2.00000 189 -3.1270 2.00000 190 -3.1154 2.00000 191 -3.0758 2.00000 192 -3.0525 2.00000 193 -3.0429 2.00000 194 -2.9750 2.00000 195 -2.9487 2.00000 196 -2.9198 2.00000 197 -2.8967 2.00000 198 -2.8720 2.00000 199 -2.8089 2.00000 200 -2.7747 2.00000 201 -2.7435 2.00000 202 -2.6668 2.00000 203 -2.6306 2.00000 204 -2.6131 2.00000 205 -2.6102 2.00000 206 -2.6017 2.00000 207 -2.5343 2.00000 208 -2.5222 2.00000 209 -2.3995 2.00000 210 -2.3863 2.00000 211 -2.3220 2.00000 212 -2.3009 2.00000 213 -2.2378 2.00000 214 -2.2334 2.00000 215 -2.1987 2.00000 216 -2.1885 2.00000 217 -2.1445 2.00000 218 -2.0288 2.00000 219 -2.0079 2.00000 220 -2.0048 2.00000 221 -1.9646 2.00000 222 -1.9479 2.00000 223 -1.8734 2.00000 224 -1.7852 2.00000 225 -1.7492 2.00000 226 -1.7451 2.00000 227 -1.7380 2.00000 228 -1.7301 2.00000 229 -1.5597 2.00000 230 -1.5537 2.00000 231 -1.5372 2.00000 232 -1.5317 2.00000 233 -1.5125 2.00000 234 -1.4778 2.00000 235 -1.4279 2.00000 236 -1.4043 2.00000 237 -1.3329 2.00000 238 -1.3060 2.00000 239 -1.2732 2.00000 240 -1.2345 2.00000 241 -1.2055 2.00000 242 -1.1930 2.00000 243 -1.1779 2.00000 244 -1.1757 2.00000 245 -1.1453 2.00000 246 -1.1070 2.00000 247 -1.0822 2.00000 248 -1.0668 2.00000 249 -1.0400 2.00000 250 -1.0374 2.00000 251 -1.0033 2.00000 252 -0.9960 2.00000 253 -0.9715 2.00000 254 -0.9491 2.00000 255 -0.9393 2.00000 256 -0.9262 2.00000 257 -0.9134 2.00000 258 -0.9073 2.00000 259 -0.8985 2.00000 260 -0.8915 2.00000 261 -0.8609 2.00000 262 -0.8602 2.00000 263 -0.8468 2.00000 264 -0.8261 2.00000 265 -0.8059 2.00000 266 -0.7968 2.00000 267 -0.7550 2.00000 268 -0.7534 2.00000 269 -0.7372 2.00000 270 -0.7163 2.00000 271 -0.7118 2.00000 272 -0.6535 2.00000 273 -0.6506 2.00000 274 -0.6429 2.00000 275 -0.5686 2.00000 276 -0.5682 2.00000 277 -0.5492 2.00000 278 -0.5351 2.00000 279 -0.3688 2.00000 280 -0.3425 2.00000 281 5.2321 0.00000 282 5.4690 0.00000 283 6.2297 0.00000 284 6.2322 0.00000 285 6.3568 0.00000 286 6.4479 0.00000 287 6.5805 0.00000 288 6.7921 0.00000 289 6.8017 0.00000 290 6.8829 0.00000 291 7.0321 0.00000 292 7.0736 0.00000 293 7.1281 0.00000 294 7.1553 0.00000 295 7.2762 0.00000 296 7.3350 0.00000 297 7.3379 0.00000 298 7.3511 0.00000 299 7.3767 0.00000 300 7.6119 0.00000 301 7.6166 0.00000 302 7.6376 0.00000 303 7.7311 0.00000 304 7.7783 0.00000 305 7.7842 0.00000 306 7.8322 0.00000 307 7.8739 0.00000 308 7.9398 0.00000 309 7.9621 0.00000 310 8.0406 0.00000 311 8.0453 0.00000 312 8.0654 0.00000 313 8.0823 0.00000 314 8.0849 0.00000 315 8.1248 0.00000 316 8.1951 0.00000 317 8.2259 0.00000 318 8.2485 0.00000 319 8.2562 0.00000 320 8.2935 0.00000 321 8.3343 0.00000 322 8.4084 0.00000 323 8.4086 0.00000 324 8.4244 0.00000 325 8.4948 0.00000 326 8.5145 0.00000 327 8.5400 0.00000 328 8.5655 0.00000 329 8.5675 0.00000 330 8.5893 0.00000 331 8.6034 0.00000 332 8.7563 0.00000 333 8.7653 0.00000 334 8.7658 0.00000 335 8.7975 0.00000 336 8.8043 0.00000 337 8.8368 0.00000 338 8.8833 0.00000 339 8.8927 0.00000 340 8.9158 0.00000 341 8.9176 0.00000 342 8.9451 0.00000 343 8.9879 0.00000 344 8.9949 0.00000 345 9.0809 0.00000 346 9.0854 0.00000 347 9.1063 0.00000 348 9.1302 0.00000 349 9.1304 0.00000 350 9.1338 0.00000 351 9.2442 0.00000 352 9.2852 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9802 2.00000 2 -27.9802 2.00000 3 -27.6450 2.00000 4 -27.6450 2.00000 5 -27.5482 2.00000 6 -27.5482 2.00000 7 -27.5418 2.00000 8 -27.5418 2.00000 9 -23.4724 2.00000 10 -23.4646 2.00000 11 -23.4058 2.00000 12 -23.4009 2.00000 13 -23.1272 2.00000 14 -23.1207 2.00000 15 -23.0656 2.00000 16 -23.0619 2.00000 17 -20.0020 2.00000 18 -19.9710 2.00000 19 -19.9226 2.00000 20 -19.8814 2.00000 21 -19.7660 2.00000 22 -19.7597 2.00000 23 -19.7198 2.00000 24 -19.7191 2.00000 25 -19.6677 2.00000 26 -19.6548 2.00000 27 -19.6229 2.00000 28 -19.6212 2.00000 29 -19.5573 2.00000 30 -19.5516 2.00000 31 -19.5320 2.00000 32 -19.5293 2.00000 33 -19.5206 2.00000 34 -19.4883 2.00000 35 -19.4742 2.00000 36 -19.4702 2.00000 37 -19.3010 2.00000 38 -19.2779 2.00000 39 -19.2358 2.00000 40 -19.2261 2.00000 41 -19.2198 2.00000 42 -19.2102 2.00000 43 -19.1915 2.00000 44 -19.1863 2.00000 45 -19.1796 2.00000 46 -19.1644 2.00000 47 -19.1117 2.00000 48 -19.1070 2.00000 49 -19.0869 2.00000 50 -19.0620 2.00000 51 -18.9677 2.00000 52 -18.9357 2.00000 53 -18.9280 2.00000 54 -18.9268 2.00000 55 -18.8849 2.00000 56 -18.8709 2.00000 57 -18.8690 2.00000 58 -18.8661 2.00000 59 -18.8173 2.00000 60 -18.7977 2.00000 61 -18.7617 2.00000 62 -18.7391 2.00000 63 -13.4333 2.00000 64 -13.4330 2.00000 65 -12.8735 2.00000 66 -12.8731 2.00000 67 -12.7838 2.00000 68 -12.7831 2.00000 69 -12.7306 2.00000 70 -12.7304 2.00000 71 -11.4942 2.00000 72 -11.4938 2.00000 73 -11.4863 2.00000 74 -11.4855 2.00000 75 -11.4580 2.00000 76 -11.4576 2.00000 77 -11.1811 2.00000 78 -11.1810 2.00000 79 -11.1586 2.00000 80 -11.1582 2.00000 81 -11.1470 2.00000 82 -11.1468 2.00000 83 -11.1281 2.00000 84 -11.1279 2.00000 85 -11.0954 2.00000 86 -11.0953 2.00000 87 -11.0661 2.00000 88 -11.0659 2.00000 89 -11.0428 2.00000 90 -11.0426 2.00000 91 -11.0395 2.00000 92 -11.0393 2.00000 93 -11.0280 2.00000 94 -11.0278 2.00000 95 -9.4425 2.00000 96 -9.2509 2.00000 97 -9.2324 2.00000 98 -9.0861 2.00000 99 -9.0538 2.00000 100 -8.9008 2.00000 101 -8.8851 2.00000 102 -8.7210 2.00000 103 -8.0228 2.00000 104 -7.9557 2.00000 105 -7.8993 2.00000 106 -7.7030 2.00000 107 -7.7011 2.00000 108 -7.6485 2.00000 109 -7.6331 2.00000 110 -7.5946 2.00000 111 -7.5596 2.00000 112 -7.5524 2.00000 113 -7.4942 2.00000 114 -7.4274 2.00000 115 -7.4051 2.00000 116 -7.3802 2.00000 117 -7.3670 2.00000 118 -7.3527 2.00000 119 -7.2887 2.00000 120 -7.2737 2.00000 121 -7.2672 2.00000 122 -7.1895 2.00000 123 -7.1584 2.00000 124 -7.0817 2.00000 125 -7.0540 2.00000 126 -6.9251 2.00000 127 -6.8974 2.00000 128 -6.8913 2.00000 129 -6.7592 2.00000 130 -6.7344 2.00000 131 -6.6895 2.00000 132 -6.6731 2.00000 133 -6.5768 2.00000 134 -6.5527 2.00000 135 -6.5507 2.00000 136 -6.5433 2.00000 137 -6.3815 2.00000 138 -6.3060 2.00000 139 -6.3037 2.00000 140 -6.2931 2.00000 141 -6.2663 2.00000 142 -6.1517 2.00000 143 -6.1468 2.00000 144 -6.1347 2.00000 145 -5.9433 2.00000 146 -5.9331 2.00000 147 -5.7324 2.00000 148 -5.7164 2.00000 149 -5.3266 2.00000 150 -5.2856 2.00000 151 -5.1583 2.00000 152 -5.1532 2.00000 153 -4.9237 2.00000 154 -4.9212 2.00000 155 -4.8317 2.00000 156 -4.7985 2.00000 157 -4.7491 2.00000 158 -4.7215 2.00000 159 -4.5975 2.00000 160 -4.5793 2.00000 161 -4.5773 2.00000 162 -4.5512 2.00000 163 -4.4217 2.00000 164 -4.4118 2.00000 165 -4.3123 2.00000 166 -4.2837 2.00000 167 -4.2347 2.00000 168 -4.1979 2.00000 169 -3.8236 2.00000 170 -3.8090 2.00000 171 -3.7673 2.00000 172 -3.6443 2.00000 173 -3.5959 2.00000 174 -3.5948 2.00000 175 -3.5151 2.00000 176 -3.4515 2.00000 177 -3.3902 2.00000 178 -3.3532 2.00000 179 -3.3528 2.00000 180 -3.3436 2.00000 181 -3.3229 2.00000 182 -3.2517 2.00000 183 -3.2304 2.00000 184 -3.2162 2.00000 185 -3.1954 2.00000 186 -3.1790 2.00000 187 -3.1667 2.00000 188 -3.1309 2.00000 189 -3.1173 2.00000 190 -3.1027 2.00000 191 -3.0747 2.00000 192 -3.0584 2.00000 193 -3.0420 2.00000 194 -2.9552 2.00000 195 -2.9425 2.00000 196 -2.9229 2.00000 197 -2.8816 2.00000 198 -2.8639 2.00000 199 -2.7861 2.00000 200 -2.7799 2.00000 201 -2.7424 2.00000 202 -2.7350 2.00000 203 -2.6334 2.00000 204 -2.6294 2.00000 205 -2.6054 2.00000 206 -2.5810 2.00000 207 -2.5372 2.00000 208 -2.5297 2.00000 209 -2.3928 2.00000 210 -2.3606 2.00000 211 -2.3178 2.00000 212 -2.2972 2.00000 213 -2.2510 2.00000 214 -2.2424 2.00000 215 -2.1852 2.00000 216 -2.1751 2.00000 217 -2.1652 2.00000 218 -2.0450 2.00000 219 -2.0381 2.00000 220 -1.9684 2.00000 221 -1.9605 2.00000 222 -1.9524 2.00000 223 -1.8806 2.00000 224 -1.7808 2.00000 225 -1.7609 2.00000 226 -1.7526 2.00000 227 -1.7437 2.00000 228 -1.7319 2.00000 229 -1.5642 2.00000 230 -1.5457 2.00000 231 -1.5392 2.00000 232 -1.5313 2.00000 233 -1.4869 2.00000 234 -1.4742 2.00000 235 -1.4324 2.00000 236 -1.3967 2.00000 237 -1.3361 2.00000 238 -1.3177 2.00000 239 -1.2719 2.00000 240 -1.2287 2.00000 241 -1.2087 2.00000 242 -1.1923 2.00000 243 -1.1805 2.00000 244 -1.1760 2.00000 245 -1.1271 2.00000 246 -1.1250 2.00000 247 -1.0936 2.00000 248 -1.0517 2.00000 249 -1.0470 2.00000 250 -1.0245 2.00000 251 -0.9993 2.00000 252 -0.9951 2.00000 253 -0.9881 2.00000 254 -0.9843 2.00000 255 -0.9481 2.00000 256 -0.9331 2.00000 257 -0.9043 2.00000 258 -0.8933 2.00000 259 -0.8915 2.00000 260 -0.8784 2.00000 261 -0.8578 2.00000 262 -0.8381 2.00000 263 -0.8180 2.00000 264 -0.8176 2.00000 265 -0.8011 2.00000 266 -0.7930 2.00000 267 -0.7896 2.00000 268 -0.7651 2.00000 269 -0.7258 2.00000 270 -0.7191 2.00000 271 -0.7035 2.00000 272 -0.6789 2.00000 273 -0.6484 2.00000 274 -0.6452 2.00000 275 -0.5996 2.00000 276 -0.5742 2.00000 277 -0.5584 2.00000 278 -0.4824 2.00000 279 -0.3695 2.00000 280 -0.3604 2.00000 281 5.4017 0.00000 282 5.7001 0.00000 283 5.8053 0.00000 284 5.8835 0.00000 285 6.4104 0.00000 286 6.4838 0.00000 287 6.6267 0.00000 288 6.7575 0.00000 289 6.7641 0.00000 290 6.9118 0.00000 291 7.0970 0.00000 292 7.1030 0.00000 293 7.1840 0.00000 294 7.2786 0.00000 295 7.3159 0.00000 296 7.3721 0.00000 297 7.3779 0.00000 298 7.4652 0.00000 299 7.5200 0.00000 300 7.5222 0.00000 301 7.5974 0.00000 302 7.6457 0.00000 303 7.6585 0.00000 304 7.7987 0.00000 305 7.8287 0.00000 306 7.8408 0.00000 307 7.8935 0.00000 308 7.9228 0.00000 309 7.9244 0.00000 310 7.9633 0.00000 311 8.0353 0.00000 312 8.0441 0.00000 313 8.0710 0.00000 314 8.1151 0.00000 315 8.1327 0.00000 316 8.1733 0.00000 317 8.2069 0.00000 318 8.2187 0.00000 319 8.2594 0.00000 320 8.2643 0.00000 321 8.3761 0.00000 322 8.3821 0.00000 323 8.4109 0.00000 324 8.4319 0.00000 325 8.4785 0.00000 326 8.4815 0.00000 327 8.5138 0.00000 328 8.5329 0.00000 329 8.5560 0.00000 330 8.5822 0.00000 331 8.6421 0.00000 332 8.6432 0.00000 333 8.6767 0.00000 334 8.7186 0.00000 335 8.7710 0.00000 336 8.8024 0.00000 337 8.8191 0.00000 338 8.8209 0.00000 339 8.8610 0.00000 340 8.9305 0.00000 341 8.9491 0.00000 342 8.9975 0.00000 343 9.0496 0.00000 344 9.0576 0.00000 345 9.1017 0.00000 346 9.1109 0.00000 347 9.1599 0.00000 348 9.1610 0.00000 349 9.1732 0.00000 350 9.1945 0.00000 351 9.1966 0.00000 352 9.2866 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9802 2.00000 2 -27.9802 2.00000 3 -27.6450 2.00000 4 -27.6450 2.00000 5 -27.5482 2.00000 6 -27.5482 2.00000 7 -27.5419 2.00000 8 -27.5418 2.00000 9 -23.4716 2.00000 10 -23.4654 2.00000 11 -23.4067 2.00000 12 -23.4001 2.00000 13 -23.1278 2.00000 14 -23.1201 2.00000 15 -23.0651 2.00000 16 -23.0625 2.00000 17 -20.0026 2.00000 18 -19.9702 2.00000 19 -19.9229 2.00000 20 -19.8807 2.00000 21 -19.7639 2.00000 22 -19.7605 2.00000 23 -19.7234 2.00000 24 -19.7189 2.00000 25 -19.6647 2.00000 26 -19.6553 2.00000 27 -19.6231 2.00000 28 -19.6225 2.00000 29 -19.5571 2.00000 30 -19.5521 2.00000 31 -19.5354 2.00000 32 -19.5249 2.00000 33 -19.5200 2.00000 34 -19.4922 2.00000 35 -19.4742 2.00000 36 -19.4676 2.00000 37 -19.2967 2.00000 38 -19.2804 2.00000 39 -19.2421 2.00000 40 -19.2220 2.00000 41 -19.2204 2.00000 42 -19.2108 2.00000 43 -19.1946 2.00000 44 -19.1817 2.00000 45 -19.1800 2.00000 46 -19.1665 2.00000 47 -19.1157 2.00000 48 -19.0973 2.00000 49 -19.0840 2.00000 50 -19.0676 2.00000 51 -18.9671 2.00000 52 -18.9357 2.00000 53 -18.9289 2.00000 54 -18.9274 2.00000 55 -18.8856 2.00000 56 -18.8717 2.00000 57 -18.8676 2.00000 58 -18.8656 2.00000 59 -18.8172 2.00000 60 -18.7978 2.00000 61 -18.7618 2.00000 62 -18.7392 2.00000 63 -13.4337 2.00000 64 -13.4326 2.00000 65 -12.8753 2.00000 66 -12.8713 2.00000 67 -12.7845 2.00000 68 -12.7822 2.00000 69 -12.7327 2.00000 70 -12.7284 2.00000 71 -11.4942 2.00000 72 -11.4939 2.00000 73 -11.4877 2.00000 74 -11.4842 2.00000 75 -11.4579 2.00000 76 -11.4577 2.00000 77 -11.1831 2.00000 78 -11.1785 2.00000 79 -11.1587 2.00000 80 -11.1545 2.00000 81 -11.1520 2.00000 82 -11.1477 2.00000 83 -11.1305 2.00000 84 -11.1234 2.00000 85 -11.0972 2.00000 86 -11.0948 2.00000 87 -11.0686 2.00000 88 -11.0634 2.00000 89 -11.0445 2.00000 90 -11.0406 2.00000 91 -11.0406 2.00000 92 -11.0381 2.00000 93 -11.0293 2.00000 94 -11.0266 2.00000 95 -9.4431 2.00000 96 -9.2486 2.00000 97 -9.2296 2.00000 98 -9.0769 2.00000 99 -9.0615 2.00000 100 -8.9026 2.00000 101 -8.8937 2.00000 102 -8.7161 2.00000 103 -8.0253 2.00000 104 -7.9529 2.00000 105 -7.8980 2.00000 106 -7.7198 2.00000 107 -7.6865 2.00000 108 -7.6579 2.00000 109 -7.6307 2.00000 110 -7.5981 2.00000 111 -7.5875 2.00000 112 -7.4941 2.00000 113 -7.4899 2.00000 114 -7.4322 2.00000 115 -7.4275 2.00000 116 -7.3928 2.00000 117 -7.3727 2.00000 118 -7.3118 2.00000 119 -7.2797 2.00000 120 -7.2774 2.00000 121 -7.2751 2.00000 122 -7.1860 2.00000 123 -7.1788 2.00000 124 -7.1006 2.00000 125 -7.0347 2.00000 126 -6.9145 2.00000 127 -6.8924 2.00000 128 -6.8812 2.00000 129 -6.7813 2.00000 130 -6.7578 2.00000 131 -6.6766 2.00000 132 -6.6347 2.00000 133 -6.6195 2.00000 134 -6.6185 2.00000 135 -6.5230 2.00000 136 -6.5041 2.00000 137 -6.3642 2.00000 138 -6.3070 2.00000 139 -6.3056 2.00000 140 -6.2920 2.00000 141 -6.2651 2.00000 142 -6.1772 2.00000 143 -6.1339 2.00000 144 -6.1283 2.00000 145 -5.9587 2.00000 146 -5.9137 2.00000 147 -5.7318 2.00000 148 -5.7237 2.00000 149 -5.3373 2.00000 150 -5.2283 2.00000 151 -5.1992 2.00000 152 -5.1495 2.00000 153 -4.9448 2.00000 154 -4.9149 2.00000 155 -4.8325 2.00000 156 -4.8007 2.00000 157 -4.7831 2.00000 158 -4.6543 2.00000 159 -4.6149 2.00000 160 -4.5746 2.00000 161 -4.5666 2.00000 162 -4.5570 2.00000 163 -4.4620 2.00000 164 -4.3992 2.00000 165 -4.3067 2.00000 166 -4.2920 2.00000 167 -4.2284 2.00000 168 -4.2048 2.00000 169 -3.8161 2.00000 170 -3.8084 2.00000 171 -3.7809 2.00000 172 -3.6395 2.00000 173 -3.6191 2.00000 174 -3.5721 2.00000 175 -3.4873 2.00000 176 -3.4420 2.00000 177 -3.3847 2.00000 178 -3.3791 2.00000 179 -3.3475 2.00000 180 -3.3383 2.00000 181 -3.3171 2.00000 182 -3.2755 2.00000 183 -3.2357 2.00000 184 -3.2141 2.00000 185 -3.1779 2.00000 186 -3.1702 2.00000 187 -3.1615 2.00000 188 -3.1247 2.00000 189 -3.1145 2.00000 190 -3.0990 2.00000 191 -3.0871 2.00000 192 -3.0529 2.00000 193 -3.0392 2.00000 194 -2.9838 2.00000 195 -2.9559 2.00000 196 -2.9442 2.00000 197 -2.8776 2.00000 198 -2.8348 2.00000 199 -2.7982 2.00000 200 -2.7672 2.00000 201 -2.7345 2.00000 202 -2.7216 2.00000 203 -2.6370 2.00000 204 -2.6294 2.00000 205 -2.6127 2.00000 206 -2.5686 2.00000 207 -2.5329 2.00000 208 -2.5214 2.00000 209 -2.4299 2.00000 210 -2.3470 2.00000 211 -2.3095 2.00000 212 -2.2936 2.00000 213 -2.2635 2.00000 214 -2.2382 2.00000 215 -2.1931 2.00000 216 -2.1650 2.00000 217 -2.1624 2.00000 218 -2.0582 2.00000 219 -1.9986 2.00000 220 -1.9967 2.00000 221 -1.9658 2.00000 222 -1.9635 2.00000 223 -1.8838 2.00000 224 -1.7816 2.00000 225 -1.7754 2.00000 226 -1.7546 2.00000 227 -1.7450 2.00000 228 -1.7324 2.00000 229 -1.5607 2.00000 230 -1.5449 2.00000 231 -1.5363 2.00000 232 -1.5300 2.00000 233 -1.4753 2.00000 234 -1.4712 2.00000 235 -1.4234 2.00000 236 -1.3935 2.00000 237 -1.3388 2.00000 238 -1.3061 2.00000 239 -1.2637 2.00000 240 -1.2618 2.00000 241 -1.2194 2.00000 242 -1.2117 2.00000 243 -1.1836 2.00000 244 -1.1778 2.00000 245 -1.1506 2.00000 246 -1.1282 2.00000 247 -1.0726 2.00000 248 -1.0610 2.00000 249 -1.0424 2.00000 250 -1.0148 2.00000 251 -1.0036 2.00000 252 -0.9965 2.00000 253 -0.9530 2.00000 254 -0.9516 2.00000 255 -0.9234 2.00000 256 -0.9194 2.00000 257 -0.9165 2.00000 258 -0.9161 2.00000 259 -0.8941 2.00000 260 -0.8659 2.00000 261 -0.8639 2.00000 262 -0.8552 2.00000 263 -0.8547 2.00000 264 -0.8234 2.00000 265 -0.8158 2.00000 266 -0.7841 2.00000 267 -0.7584 2.00000 268 -0.7422 2.00000 269 -0.7242 2.00000 270 -0.7235 2.00000 271 -0.7035 2.00000 272 -0.6791 2.00000 273 -0.6498 2.00000 274 -0.6461 2.00000 275 -0.6171 2.00000 276 -0.5907 2.00000 277 -0.5507 2.00000 278 -0.4887 2.00000 279 -0.3586 2.00000 280 -0.3585 2.00000 281 5.4877 0.00000 282 5.7243 0.00000 283 5.9561 0.00000 284 5.9989 0.00000 285 6.0593 0.00000 286 6.2281 0.00000 287 6.3690 0.00000 288 6.7206 0.00000 289 7.0042 0.00000 290 7.0160 0.00000 291 7.1703 0.00000 292 7.2207 0.00000 293 7.2432 0.00000 294 7.3014 0.00000 295 7.3402 0.00000 296 7.3895 0.00000 297 7.4038 0.00000 298 7.4068 0.00000 299 7.4596 0.00000 300 7.5882 0.00000 301 7.6193 0.00000 302 7.6684 0.00000 303 7.7701 0.00000 304 7.7782 0.00000 305 7.7913 0.00000 306 7.8549 0.00000 307 7.8935 0.00000 308 7.9041 0.00000 309 7.9094 0.00000 310 7.9936 0.00000 311 8.0165 0.00000 312 8.0632 0.00000 313 8.0841 0.00000 314 8.1353 0.00000 315 8.1368 0.00000 316 8.1547 0.00000 317 8.1648 0.00000 318 8.2309 0.00000 319 8.2388 0.00000 320 8.2789 0.00000 321 8.3063 0.00000 322 8.3409 0.00000 323 8.3850 0.00000 324 8.3889 0.00000 325 8.4219 0.00000 326 8.4429 0.00000 327 8.4698 0.00000 328 8.5586 0.00000 329 8.5797 0.00000 330 8.6104 0.00000 331 8.6256 0.00000 332 8.6699 0.00000 333 8.7197 0.00000 334 8.7704 0.00000 335 8.7802 0.00000 336 8.8048 0.00000 337 8.8058 0.00000 338 8.8628 0.00000 339 8.8791 0.00000 340 8.8968 0.00000 341 8.9186 0.00000 342 8.9240 0.00000 343 8.9439 0.00000 344 9.0616 0.00000 345 9.0618 0.00000 346 9.1190 0.00000 347 9.1863 0.00000 348 9.2144 0.00000 349 9.2310 0.00000 350 9.2401 0.00000 351 9.2686 0.00000 352 9.2733 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.153 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.153 -2.162 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.724 0.000 -0.000 -16.478 0.000 -0.000 -0.001 -0.001 0.000 -16.727 0.001 0.000 -16.481 0.001 -0.001 -0.001 -0.000 0.001 -16.726 -0.000 0.001 -16.480 0.000 0.000 -16.478 0.000 -0.000 -16.229 0.000 -0.000 -0.001 -0.001 0.000 -16.481 0.001 0.000 -16.232 0.001 -0.001 -0.001 -0.000 0.001 -16.480 -0.000 0.001 -16.231 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.224 0.000 0.085 0.013 0.000 -0.074 0.000 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.403 0.000 0.000 -1.375 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.017 0.085 0.000 3.235 0.003 0.000 -1.242 0.006 0.000 0.000 0.033 -0.014 -0.005 -0.025 0.013 0.000 0.003 3.333 0.000 0.006 -1.323 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.375 0.000 0.000 1.358 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.074 0.000 -1.242 0.006 0.000 1.259 -0.016 0.000 0.000 -0.027 0.014 0.004 0.025 0.000 0.000 0.006 -1.323 0.000 -0.016 1.324 0.000 0.000 0.014 0.008 0.012 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.012 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998728 Edisp (eV): -12.72033 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1161.09686 1161.09686 1161.09686 Ewald -5427.70809 -8336.68667 -7295.67380 -0.00000 0.00000 408.85158 Hartree 5823.65842 3869.74641 4331.70069 0.00000 0.00000 272.35674 E(xc) -2509.74013 -2514.32141 -2510.98647 0.00014 0.00002 1.26749 Local -8684.83643 -4033.59582 -5332.03598 0.00179 0.00000 -657.44244 n-local -688.19662 -696.71538 -688.30994 -0.01440 -0.00015 -1.86275 augment 157.12050 170.48038 156.23492 -0.00190 0.00016 -0.66656 Kinetic 10182.25706 10395.20149 10191.73749 0.06240 0.00113 -22.60071 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83824 -14.93092 -13.59515 -0.00000 0.00000 0.34854 ------------------------------------------------------------------------------------- Total -0.18667 0.27494 0.16862 0.00000 0.00000 0.25188 in kB -0.20111 0.29620 0.18166 0.00000 0.00000 0.27136 external pressure = 0.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.16 direct lattice vectors reciprocal lattice vectors 19.737426769 0.000000000 -0.110353371 0.050691173 -0.062538983 0.004651479 9.868713384 7.995013343 -0.055176685 0.000000000 0.125077965 0.000000000 -0.865224075 0.000000000 9.429091313 0.000593264 0.000000000 0.106109197 length of vectors 19.737735263 12.700975816 9.468705069 0.080637185 0.125077965 0.106110855 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.127E-04 0.490E+02 0.127E+03 -.761E-11 -.495E+02 0.563E+00 0.000E+00 0.493E+00 -.190E-03 -.488E-07 0.226E-02 0.127E+03 -.127E-04 -.490E+02 -.127E+03 0.821E-11 0.495E+02 -.563E+00 0.000E+00 -.493E+00 0.190E-03 0.488E-07 -.226E-02 -.133E+03 0.567E-06 0.593E+02 0.133E+03 0.476E-11 -.595E+02 0.663E+00 -.847E-21 0.175E+00 -.283E-02 0.731E-09 -.133E-02 0.133E+03 -.567E-06 -.593E+02 -.133E+03 -.307E-11 0.595E+02 -.663E+00 0.847E-21 -.175E+00 0.283E-02 -.733E-09 0.133E-02 -.348E+02 -.763E+02 -.648E+02 0.343E+02 0.757E+02 0.653E+02 0.476E+00 0.587E+00 -.440E+00 -.138E-02 -.113E-02 -.426E-02 0.348E+02 -.763E+02 0.648E+02 -.343E+02 0.757E+02 -.653E+02 -.476E+00 0.587E+00 0.440E+00 0.138E-02 -.113E-02 0.426E-02 0.348E+02 0.763E+02 0.648E+02 -.343E+02 -.757E+02 -.653E+02 -.476E+00 -.587E+00 0.440E+00 0.138E-02 0.113E-02 0.426E-02 -.348E+02 0.763E+02 -.648E+02 0.343E+02 -.757E+02 0.653E+02 0.476E+00 -.587E+00 -.440E+00 -.138E-02 0.113E-02 -.426E-02 -.726E-12 0.885E-14 -.216E-11 0.303E-12 -.111E-12 -.248E-12 -.884E-28 0.000E+00 0.000E+00 -.950E-12 -.610E-12 -.510E-12 0.419E-13 0.113E-13 0.205E-13 0.338E-12 0.157E-12 -.222E-13 -.757E-28 0.000E+00 -.202E-27 0.534E-12 0.342E-12 0.666E-12 -.583E-13 -.161E-13 -.354E-13 -.475E-12 -.118E-12 -.218E-12 0.139E-27 0.000E+00 0.000E+00 0.339E-12 -.192E-12 -.590E-12 -.480E-12 -.408E-12 0.187E-11 -.830E-13 0.302E-12 0.562E-12 0.252E-28 0.000E+00 0.000E+00 0.152E-11 0.186E-12 0.442E-12 -.156E+01 0.126E+01 0.292E+01 0.151E+01 -.111E+01 -.334E+01 0.600E-01 -.135E+00 0.404E+00 -.841E-04 -.718E-03 0.147E-02 0.156E+01 0.126E+01 -.292E+01 -.151E+01 -.111E+01 0.334E+01 -.600E-01 -.135E+00 -.404E+00 0.841E-04 -.718E-03 -.147E-02 0.156E+01 -.126E+01 -.292E+01 -.151E+01 0.111E+01 0.334E+01 -.600E-01 0.135E+00 -.404E+00 0.841E-04 0.718E-03 -.147E-02 -.156E+01 -.126E+01 0.292E+01 0.151E+01 0.111E+01 -.334E+01 0.600E-01 0.135E+00 0.404E+00 -.841E-04 0.718E-03 0.147E-02 -.548E+02 -.438E+00 -.332E+01 0.538E+02 -.130E+01 0.407E+01 0.103E+01 0.178E+01 -.744E+00 -.292E-02 -.224E-02 -.120E-02 0.548E+02 -.438E+00 0.332E+01 -.538E+02 -.130E+01 -.407E+01 -.103E+01 0.178E+01 0.744E+00 0.292E-02 -.224E-02 0.120E-02 0.548E+02 0.438E+00 0.332E+01 -.538E+02 0.130E+01 -.407E+01 -.103E+01 -.178E+01 0.744E+00 0.292E-02 0.224E-02 0.120E-02 -.548E+02 0.438E+00 -.332E+01 0.538E+02 0.130E+01 0.407E+01 0.103E+01 -.178E+01 -.744E+00 -.292E-02 0.224E-02 -.120E-02 0.488E+02 0.219E+01 0.104E+02 -.513E+02 -.966E+00 -.103E+02 0.237E+01 -.123E+01 -.142E+00 0.242E-02 0.162E-04 -.552E-03 -.488E+02 0.219E+01 -.104E+02 0.513E+02 -.966E+00 0.103E+02 -.237E+01 -.123E+01 0.142E+00 -.242E-02 0.162E-04 0.552E-03 -.488E+02 -.219E+01 -.104E+02 0.513E+02 0.966E+00 0.103E+02 -.237E+01 0.123E+01 0.142E+00 -.242E-02 -.162E-04 0.552E-03 0.488E+02 -.219E+01 0.104E+02 -.513E+02 0.966E+00 -.103E+02 0.237E+01 0.123E+01 -.142E+00 0.242E-02 -.162E-04 -.552E-03 0.125E+02 -.637E-05 -.543E+02 -.129E+02 0.107E-11 0.545E+02 0.407E+00 -.542E-19 -.207E+00 -.211E-02 0.116E-06 0.519E-02 -.125E+02 0.637E-05 0.543E+02 0.129E+02 -.380E-12 -.545E+02 -.407E+00 0.542E-19 0.207E+00 0.211E-02 -.116E-06 -.519E-02 0.323E+02 -.134E-05 0.732E+02 -.329E+02 0.401E-11 -.738E+02 0.595E+00 0.542E-19 0.577E+00 -.461E-02 0.129E-06 -.155E-02 -.323E+02 0.134E-05 -.732E+02 0.329E+02 0.182E-11 0.738E+02 -.595E+00 -.542E-19 -.577E+00 0.461E-02 -.129E-06 0.155E-02 0.190E+02 -.784E+02 0.296E+02 -.192E+02 0.786E+02 -.300E+02 0.293E+00 -.130E+00 0.310E+00 -.102E-02 0.317E-03 0.133E-02 -.190E+02 -.784E+02 -.296E+02 0.192E+02 0.786E+02 0.300E+02 -.293E+00 -.130E+00 -.310E+00 0.102E-02 0.317E-03 -.133E-02 -.190E+02 0.784E+02 -.296E+02 0.192E+02 -.786E+02 0.300E+02 -.293E+00 0.130E+00 -.310E+00 0.102E-02 -.317E-03 -.133E-02 0.190E+02 0.784E+02 0.296E+02 -.192E+02 -.786E+02 -.300E+02 0.293E+00 0.130E+00 0.310E+00 -.102E-02 -.317E-03 0.133E-02 0.251E+02 -.218E+03 0.968E+02 -.351E+02 0.254E+03 -.116E+03 0.101E+02 -.357E+02 0.196E+02 -.941E-04 -.412E-02 -.422E-04 -.251E+02 -.218E+03 -.968E+02 0.351E+02 0.254E+03 0.116E+03 -.101E+02 -.357E+02 -.196E+02 0.937E-04 -.412E-02 0.421E-04 -.251E+02 0.218E+03 -.968E+02 0.351E+02 -.254E+03 0.116E+03 -.101E+02 0.357E+02 -.196E+02 0.941E-04 0.412E-02 0.422E-04 0.251E+02 0.218E+03 0.968E+02 -.351E+02 -.254E+03 -.116E+03 0.101E+02 0.357E+02 0.196E+02 -.937E-04 0.412E-02 -.421E-04 0.685E+01 0.225E+03 0.113E+03 -.154E+02 -.262E+03 -.135E+03 0.860E+01 0.363E+02 0.219E+02 -.220E-02 -.447E-03 0.323E-02 -.685E+01 0.225E+03 -.113E+03 0.154E+02 -.262E+03 0.135E+03 -.860E+01 0.363E+02 -.219E+02 0.220E-02 -.447E-03 -.323E-02 -.685E+01 -.225E+03 -.113E+03 0.154E+02 0.262E+03 0.135E+03 -.860E+01 -.363E+02 -.219E+02 0.220E-02 0.447E-03 -.323E-02 0.685E+01 -.225E+03 0.113E+03 -.154E+02 0.262E+03 -.135E+03 0.860E+01 -.363E+02 0.219E+02 -.220E-02 0.447E-03 0.323E-02 0.356E+02 0.423E+01 -.234E+03 -.499E+02 -.512E+01 0.276E+03 0.144E+02 0.876E+00 -.415E+02 -.109E-02 -.225E-02 -.410E-02 -.356E+02 0.423E+01 0.234E+03 0.499E+02 -.512E+01 -.276E+03 -.144E+02 0.876E+00 0.415E+02 0.109E-02 -.225E-02 0.410E-02 -.356E+02 -.423E+01 0.234E+03 0.499E+02 0.512E+01 -.276E+03 -.144E+02 -.876E+00 0.415E+02 0.109E-02 0.225E-02 0.410E-02 0.356E+02 -.423E+01 -.234E+03 -.499E+02 0.512E+01 0.276E+03 0.144E+02 -.876E+00 -.415E+02 -.109E-02 0.225E-02 -.410E-02 -.114E+02 -.202E+03 0.106E+03 0.294E+01 0.235E+03 -.123E+03 0.849E+01 -.340E+02 0.176E+02 -.497E-03 -.281E-02 0.645E-03 0.114E+02 -.202E+03 -.106E+03 -.294E+01 0.235E+03 0.123E+03 -.849E+01 -.340E+02 -.176E+02 0.497E-03 -.281E-02 -.645E-03 0.114E+02 0.202E+03 -.106E+03 -.294E+01 -.235E+03 0.123E+03 -.849E+01 0.340E+02 -.176E+02 0.497E-03 0.281E-02 -.645E-03 -.114E+02 0.202E+03 0.106E+03 0.294E+01 -.235E+03 -.123E+03 0.849E+01 0.340E+02 0.176E+02 -.497E-03 0.281E-02 0.645E-03 0.141E+02 0.195E+03 0.108E+03 -.249E+02 -.228E+03 -.126E+03 0.108E+02 0.324E+02 0.177E+02 -.881E-03 0.283E-02 -.493E-03 -.141E+02 0.195E+03 -.108E+03 0.249E+02 -.228E+03 0.126E+03 -.108E+02 0.324E+02 -.177E+02 0.881E-03 0.283E-02 0.493E-03 -.141E+02 -.195E+03 -.108E+03 0.249E+02 0.228E+03 0.126E+03 -.108E+02 -.324E+02 -.177E+02 0.881E-03 -.283E-02 0.493E-03 0.141E+02 -.195E+03 0.108E+03 -.249E+02 0.228E+03 -.126E+03 0.108E+02 -.324E+02 0.177E+02 -.881E-03 -.283E-02 -.493E-03 0.287E+02 -.255E+01 -.220E+03 -.413E+02 0.339E+01 0.258E+03 0.126E+02 -.823E+00 -.389E+02 -.738E-03 -.183E-02 0.405E-03 -.287E+02 -.255E+01 0.220E+03 0.413E+02 0.339E+01 -.258E+03 -.126E+02 -.823E+00 0.389E+02 0.738E-03 -.183E-02 -.405E-03 -.287E+02 0.255E+01 0.220E+03 0.413E+02 -.339E+01 -.258E+03 -.126E+02 0.823E+00 0.389E+02 0.738E-03 0.183E-02 -.405E-03 0.287E+02 0.255E+01 -.220E+03 -.413E+02 -.339E+01 0.258E+03 0.126E+02 0.823E+00 -.389E+02 -.738E-03 0.183E-02 0.405E-03 -.246E+03 -.494E+02 -.112E+02 0.286E+03 0.560E+02 0.151E+02 -.404E+02 -.658E+01 -.393E+01 -.344E-02 -.100E-02 -.732E-03 0.246E+03 -.494E+02 0.112E+02 -.286E+03 0.560E+02 -.151E+02 0.404E+02 -.658E+01 0.393E+01 0.344E-02 -.100E-02 0.732E-03 0.246E+03 0.494E+02 0.112E+02 -.286E+03 -.560E+02 -.151E+02 0.404E+02 0.658E+01 0.393E+01 0.344E-02 0.100E-02 0.732E-03 -.246E+03 0.494E+02 -.112E+02 0.286E+03 -.560E+02 0.151E+02 -.404E+02 0.658E+01 -.393E+01 -.344E-02 0.100E-02 -.732E-03 -.272E+03 0.179E+02 -.932E+00 0.319E+03 -.193E+02 0.176E+01 -.471E+02 0.146E+01 -.862E+00 -.441E-02 -.110E-03 0.489E-03 0.272E+03 0.179E+02 0.932E+00 -.319E+03 -.193E+02 -.176E+01 0.471E+02 0.146E+01 0.862E+00 0.441E-02 -.110E-03 -.489E-03 0.272E+03 -.179E+02 0.932E+00 -.319E+03 0.193E+02 -.176E+01 0.471E+02 -.146E+01 0.862E+00 0.441E-02 0.110E-03 -.489E-03 -.272E+03 -.179E+02 -.932E+00 0.319E+03 0.193E+02 0.176E+01 -.471E+02 -.146E+01 -.862E+00 -.441E-02 0.110E-03 0.489E-03 -.782E+01 -.177E-05 -.116E+03 -.604E+01 0.117E-10 0.832E+02 0.139E+02 0.000E+00 0.327E+02 -.220E-02 -.191E-07 0.512E-02 0.782E+01 0.177E-05 0.116E+03 0.604E+01 -.108E-10 -.832E+02 -.139E+02 0.000E+00 -.327E+02 0.220E-02 0.191E-07 -.512E-02 -.956E-01 0.243E-05 -.106E+03 -.392E+01 -.353E-12 0.726E+02 0.401E+01 0.000E+00 0.330E+02 0.210E-03 0.422E-08 -.290E-02 0.956E-01 -.243E-05 0.106E+03 0.392E+01 -.359E-12 -.726E+02 -.401E+01 0.000E+00 -.330E+02 -.210E-03 -.422E-08 0.290E-02 0.225E+02 0.523E+02 -.859E+00 -.280E+02 -.199E+02 -.830E+01 0.551E+01 -.324E+02 0.923E+01 -.188E-02 -.100E-02 -.315E-02 -.225E+02 0.523E+02 0.859E+00 0.280E+02 -.199E+02 0.830E+01 -.551E+01 -.324E+02 -.923E+01 0.188E-02 -.100E-02 0.315E-02 -.225E+02 -.523E+02 0.859E+00 0.280E+02 0.199E+02 0.830E+01 -.551E+01 0.324E+02 -.923E+01 0.188E-02 0.100E-02 0.315E-02 0.225E+02 -.523E+02 -.859E+00 -.280E+02 0.199E+02 -.830E+01 0.551E+01 0.324E+02 0.923E+01 -.188E-02 0.100E-02 -.315E-02 0.194E+02 -.107E+03 0.145E+03 -.554E+02 0.101E+03 -.162E+03 0.360E+02 0.619E+01 0.172E+02 -.426E-03 -.491E-03 0.423E-02 -.194E+02 -.107E+03 -.145E+03 0.554E+02 0.101E+03 0.162E+03 -.360E+02 0.619E+01 -.172E+02 0.426E-03 -.491E-03 -.423E-02 -.194E+02 0.107E+03 -.145E+03 0.554E+02 -.101E+03 0.162E+03 -.360E+02 -.619E+01 -.172E+02 0.426E-03 0.491E-03 -.423E-02 0.194E+02 0.107E+03 0.145E+03 -.554E+02 -.101E+03 -.162E+03 0.360E+02 -.619E+01 0.172E+02 -.426E-03 0.491E-03 0.423E-02 0.237E+02 0.112E+03 0.880E+02 -.610E+02 -.101E+03 -.874E+02 0.373E+02 -.113E+02 -.639E+00 -.128E-02 -.100E-02 -.593E-02 -.237E+02 0.112E+03 -.880E+02 0.610E+02 -.101E+03 0.874E+02 -.373E+02 -.113E+02 0.639E+00 0.128E-02 -.100E-02 0.593E-02 -.237E+02 -.112E+03 -.880E+02 0.610E+02 0.101E+03 0.874E+02 -.373E+02 0.113E+02 0.639E+00 0.128E-02 0.100E-02 0.593E-02 0.237E+02 -.112E+03 0.880E+02 -.610E+02 0.101E+03 -.874E+02 0.373E+02 0.113E+02 -.639E+00 -.128E-02 0.100E-02 -.593E-02 -.186E+02 0.340E+02 -.283E+02 0.397E+02 -.118E+02 0.410E+02 -.211E+02 -.222E+02 -.127E+02 -.214E-02 -.111E-02 0.325E-02 0.186E+02 0.340E+02 0.283E+02 -.397E+02 -.118E+02 -.410E+02 0.211E+02 -.222E+02 0.127E+02 0.214E-02 -.111E-02 -.325E-02 0.186E+02 -.340E+02 0.283E+02 -.397E+02 0.118E+02 -.410E+02 0.211E+02 0.222E+02 0.127E+02 0.214E-02 0.111E-02 -.325E-02 -.186E+02 -.340E+02 -.283E+02 0.397E+02 0.118E+02 0.410E+02 -.211E+02 0.222E+02 -.127E+02 -.214E-02 0.111E-02 0.325E-02 0.350E+02 -.652E-05 -.488E+02 -.633E+02 -.489E-12 0.261E+02 0.283E+02 0.000E+00 0.226E+02 -.258E-03 -.297E-08 -.376E-02 -.350E+02 0.652E-05 0.488E+02 0.633E+02 0.854E-12 -.261E+02 -.283E+02 0.000E+00 -.226E+02 0.258E-03 0.297E-08 0.376E-02 -.722E+02 -.510E-05 -.366E+02 0.801E+02 0.186E-11 0.381E+02 -.784E+01 0.000E+00 -.149E+01 -.347E-03 -.145E-07 0.718E-03 0.722E+02 0.510E-05 0.366E+02 -.801E+02 -.173E-11 -.381E+02 0.784E+01 0.000E+00 0.149E+01 0.347E-03 0.145E-07 -.718E-03 0.320E+02 0.755E-07 -.914E+02 -.359E+02 0.240E-11 0.988E+02 0.403E+01 0.169E-20 -.741E+01 -.157E-03 -.216E-10 0.814E-03 -.320E+02 -.755E-07 0.914E+02 0.359E+02 -.230E-11 -.988E+02 -.403E+01 -.169E-20 0.741E+01 0.157E-03 0.220E-10 -.814E-03 -.530E+02 0.212E-05 -.385E+02 0.597E+02 -.113E-12 0.414E+02 -.674E+01 0.000E+00 -.287E+01 -.150E-03 -.130E-07 -.413E-03 0.530E+02 -.212E-05 0.385E+02 -.597E+02 0.109E-13 -.414E+02 0.674E+01 0.000E+00 0.287E+01 0.150E-03 0.130E-07 0.413E-03 0.484E+02 0.878E-06 -.883E+02 -.536E+02 -.125E-12 0.949E+02 0.521E+01 0.847E-21 -.661E+01 0.604E-04 0.313E-07 -.469E-03 -.484E+02 -.878E-06 0.883E+02 0.536E+02 -.222E-13 -.949E+02 -.521E+01 -.847E-21 0.661E+01 -.604E-04 -.313E-07 0.469E-03 -.364E+02 0.276E+02 -.473E+02 0.408E+02 -.296E+02 0.523E+02 -.441E+01 0.197E+01 -.502E+01 -.870E-04 -.830E-04 -.520E-03 0.364E+02 0.276E+02 0.473E+02 -.408E+02 -.296E+02 -.523E+02 0.441E+01 0.197E+01 0.502E+01 0.870E-04 -.830E-04 0.520E-03 0.364E+02 -.276E+02 0.473E+02 -.408E+02 0.296E+02 -.523E+02 0.441E+01 -.197E+01 0.502E+01 0.870E-04 0.830E-04 0.520E-03 -.364E+02 -.276E+02 -.473E+02 0.408E+02 0.296E+02 0.523E+02 -.441E+01 -.197E+01 -.502E+01 -.870E-04 0.830E-04 -.520E-03 0.400E+02 0.656E+02 0.201E+02 -.441E+02 -.718E+02 -.220E+02 0.412E+01 0.613E+01 0.194E+01 -.590E-03 -.225E-03 -.555E-03 -.400E+02 0.656E+02 -.201E+02 0.441E+02 -.718E+02 0.220E+02 -.412E+01 0.613E+01 -.194E+01 0.589E-03 -.225E-03 0.555E-03 -.400E+02 -.656E+02 -.201E+02 0.441E+02 0.718E+02 0.220E+02 -.412E+01 -.613E+01 -.194E+01 0.590E-03 0.225E-03 0.555E-03 0.400E+02 -.656E+02 0.201E+02 -.441E+02 0.718E+02 -.220E+02 0.412E+01 -.613E+01 0.194E+01 -.589E-03 0.225E-03 -.555E-03 -.617E+02 -.176E+02 0.471E+02 0.686E+02 0.172E+02 -.509E+02 -.688E+01 0.484E+00 0.379E+01 0.677E-04 -.183E-03 0.261E-03 0.617E+02 -.176E+02 -.471E+02 -.686E+02 0.172E+02 0.509E+02 0.688E+01 0.484E+00 -.379E+01 -.677E-04 -.183E-03 -.261E-03 0.617E+02 0.176E+02 -.471E+02 -.686E+02 -.172E+02 0.509E+02 0.688E+01 -.484E+00 -.379E+01 -.677E-04 0.183E-03 -.261E-03 -.617E+02 0.176E+02 0.471E+02 0.686E+02 -.172E+02 -.509E+02 -.688E+01 -.484E+00 0.379E+01 0.677E-04 0.183E-03 0.261E-03 -.217E+02 -.459E+02 -.243E+02 0.233E+02 0.495E+02 0.311E+02 -.156E+01 -.358E+01 -.681E+01 0.269E-04 -.300E-03 0.820E-03 0.217E+02 -.459E+02 0.243E+02 -.233E+02 0.495E+02 -.311E+02 0.156E+01 -.358E+01 0.681E+01 -.269E-04 -.300E-03 -.820E-03 0.217E+02 0.459E+02 0.243E+02 -.233E+02 -.495E+02 -.311E+02 0.156E+01 0.358E+01 0.681E+01 -.269E-04 0.300E-03 -.820E-03 -.217E+02 0.459E+02 -.243E+02 0.233E+02 -.495E+02 0.311E+02 -.156E+01 0.358E+01 -.681E+01 0.269E-04 0.300E-03 0.820E-03 -.484E+02 0.233E+02 0.645E+02 0.535E+02 -.229E+02 -.711E+02 -.503E+01 -.441E+00 0.666E+01 -.591E-03 -.186E-03 -.497E-03 0.484E+02 0.233E+02 -.645E+02 -.535E+02 -.229E+02 0.711E+02 0.503E+01 -.441E+00 -.666E+01 0.591E-03 -.186E-03 0.497E-03 0.484E+02 -.233E+02 -.645E+02 -.535E+02 0.229E+02 0.711E+02 0.503E+01 0.441E+00 -.666E+01 0.591E-03 0.186E-03 0.497E-03 -.484E+02 -.233E+02 0.645E+02 0.535E+02 0.229E+02 -.711E+02 -.503E+01 0.441E+00 0.666E+01 -.591E-03 0.186E-03 -.497E-03 -.366E+02 0.550E+02 -.237E+02 0.401E+02 -.596E+02 0.295E+02 -.342E+01 0.455E+01 -.580E+01 -.424E-03 -.130E-04 -.924E-03 0.366E+02 0.550E+02 0.237E+02 -.401E+02 -.596E+02 -.295E+02 0.342E+01 0.455E+01 0.580E+01 0.424E-03 -.130E-04 0.924E-03 0.366E+02 -.550E+02 0.237E+02 -.401E+02 0.596E+02 -.295E+02 0.342E+01 -.455E+01 0.580E+01 0.424E-03 0.130E-04 0.924E-03 -.366E+02 -.550E+02 -.237E+02 0.401E+02 0.596E+02 0.295E+02 -.342E+01 -.455E+01 -.580E+01 -.424E-03 0.130E-04 -.924E-03 -.296E+01 0.799E+02 -.302E+01 0.368E+01 -.876E+02 0.243E+01 -.754E+00 0.764E+01 0.589E+00 -.313E-03 -.277E-03 0.494E-03 0.296E+01 0.799E+02 0.302E+01 -.368E+01 -.876E+02 -.243E+01 0.754E+00 0.764E+01 -.589E+00 0.313E-03 -.277E-03 -.494E-03 0.296E+01 -.799E+02 0.302E+01 -.368E+01 0.876E+02 -.243E+01 0.754E+00 -.764E+01 -.589E+00 0.313E-03 0.277E-03 -.494E-03 -.296E+01 -.799E+02 -.302E+01 0.368E+01 0.876E+02 0.243E+01 -.754E+00 -.764E+01 0.589E+00 -.313E-03 0.277E-03 0.494E-03 0.453E+02 -.997E+01 0.208E+02 -.521E+02 0.117E+02 -.246E+02 0.673E+01 -.173E+01 0.376E+01 -.596E-03 -.926E-04 0.523E-03 -.453E+02 -.997E+01 -.208E+02 0.521E+02 0.117E+02 0.246E+02 -.673E+01 -.173E+01 -.376E+01 0.596E-03 -.925E-04 -.523E-03 -.453E+02 0.997E+01 -.208E+02 0.521E+02 -.117E+02 0.246E+02 -.673E+01 0.173E+01 -.376E+01 0.596E-03 0.926E-04 -.523E-03 0.453E+02 0.997E+01 0.208E+02 -.521E+02 -.117E+02 -.246E+02 0.673E+01 0.173E+01 0.376E+01 -.596E-03 0.925E-04 0.523E-03 -.589E+02 -.517E-05 0.161E+02 0.659E+02 0.120E-12 -.186E+02 -.702E+01 -.424E-21 0.245E+01 0.123E-03 -.216E-07 -.535E-03 0.589E+02 0.517E-05 -.161E+02 -.659E+02 -.755E-13 0.186E+02 0.702E+01 0.424E-21 -.245E+01 -.123E-03 0.216E-07 0.535E-03 0.131E+02 -.922E-06 -.789E+02 -.135E+02 0.206E-12 0.870E+02 0.390E+00 0.000E+00 -.809E+01 -.134E-03 0.926E-08 0.587E-05 -.131E+02 0.922E-06 0.789E+02 0.135E+02 0.649E-12 -.870E+02 -.390E+00 0.000E+00 0.809E+01 0.134E-03 -.926E-08 -.587E-05 ----------------------------------------------------------------------------------------------- -.141E-09 -.569E-10 0.267E-09 -.153E-12 -.334E-12 -.142E-12 0.888E-15 0.107E-13 0.888E-14 -.312E-11 -.437E-11 0.465E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37791 0.00000 3.90090 -0.000446 -0.000000 -0.000676 5.49429 0.00000 5.41784 0.000446 -0.000000 0.000676 2.96854 0.00000 8.74210 -0.001846 -0.000000 0.002439 15.90367 0.00000 0.57664 0.001846 -0.000000 -0.002439 22.86156 4.95766 7.81288 0.000717 -0.010437 -0.000454 15.74807 4.95766 1.39550 -0.000717 -0.010437 0.000454 5.87935 3.03736 1.45068 -0.000717 0.010437 0.000454 12.99285 3.03736 7.86806 0.000717 0.010437 -0.000454 9.43610 0.00000 4.65937 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50174 3.99751 4.68696 0.000000 -0.000000 0.000000 14.37046 3.99751 4.63178 0.000000 -0.000000 0.000000 19.55386 4.00535 2.20568 0.001729 -0.012449 -0.000828 19.05577 4.00535 7.00270 -0.001729 -0.012449 0.000828 9.18705 3.98967 7.05788 -0.001729 0.012449 0.000828 9.68515 3.98967 2.26086 0.001729 0.012449 -0.000828 21.19401 5.27785 4.75220 0.026625 0.031256 0.024415 17.41561 5.27785 4.45618 -0.026625 0.031256 -0.024415 7.54690 2.71716 4.51136 -0.026625 -0.031256 -0.024415 11.32530 2.71716 4.80738 0.026625 -0.031256 0.024415 16.94378 2.72749 9.22047 -0.047754 -0.014042 -0.000434 21.66585 2.72749 -0.01209 0.047754 -0.014042 0.000434 11.79713 5.26752 0.04309 0.047754 0.014042 0.000434 7.07507 5.26752 9.27565 -0.047754 0.014042 -0.000434 3.87434 0.00000 2.52800 -0.000361 -0.000000 0.009271 14.99787 0.00000 6.79074 0.000361 -0.000000 -0.009271 2.23591 0.00000 5.69158 -0.006526 -0.000000 0.011118 16.63629 0.00000 3.62715 0.006526 -0.000000 -0.011118 23.23717 6.21101 1.16630 -0.002141 0.001268 -0.012481 15.37246 6.21101 8.04209 0.002141 0.001268 0.012481 5.50375 1.78400 8.09726 0.002141 -0.001268 0.012481 13.36845 1.78400 1.22148 -0.002141 -0.001268 -0.012481 20.33242 3.85438 8.56897 -0.013599 0.036776 -0.031713 18.27721 3.85438 0.63941 0.013599 0.036776 0.031713 8.40850 4.14063 0.69459 0.013599 -0.036776 0.031713 10.46370 4.14063 8.62415 -0.013599 -0.036776 -0.031713 20.78746 4.15128 3.88233 -0.024399 -0.013327 -0.021634 17.82217 4.15128 5.32606 0.024399 -0.013327 0.021634 7.95346 3.84374 5.38123 0.024399 0.013327 0.021634 10.91874 3.84374 3.93750 -0.024399 0.013327 -0.021634 20.61269 5.11649 6.09764 -0.007024 0.000189 -0.008393 17.99694 5.11649 3.11074 0.007024 0.000189 0.008393 8.12822 2.87852 3.16592 0.007024 -0.000189 0.008393 10.74398 2.87852 6.15282 -0.007024 -0.000189 -0.008393 20.74956 6.57580 4.13711 -0.007180 0.002955 -0.003890 17.86007 6.57580 5.07128 0.007180 0.002955 0.003890 7.99136 1.41922 5.12646 0.007180 -0.002955 0.003890 10.88085 1.41922 4.19228 -0.007180 -0.002955 -0.003890 20.28404 1.43924 8.83004 -0.013536 -0.025655 0.000063 18.32559 1.43924 0.37834 0.013536 -0.025655 -0.000063 8.45688 6.55578 0.43352 0.013536 0.025655 -0.000063 10.41533 6.55578 8.88522 -0.013536 0.025655 0.000063 21.13233 2.91546 1.36936 -0.016356 0.005400 0.037886 17.47730 2.91546 7.83903 0.016356 0.005400 -0.037886 7.60859 5.07956 7.89421 0.016356 -0.005400 -0.037886 11.26361 5.07956 1.42453 -0.016356 -0.005400 0.037886 22.68013 5.35345 4.85668 -0.003046 -0.002413 -0.002260 15.92950 5.35345 4.35170 0.003046 -0.002413 0.002260 6.06079 2.64156 4.40688 0.003046 0.002413 0.002260 12.81141 2.64156 4.91186 -0.003046 0.002413 -0.002260 3.39861 2.67811 0.11447 -0.003731 0.006151 -0.001860 15.47359 2.67811 9.20427 0.003731 0.006151 0.001860 25.34231 5.31691 9.14909 0.003731 -0.006151 0.001860 13.26732 5.31691 0.05929 -0.003731 -0.006151 -0.001860 0.71302 0.00000 1.95175 -0.010608 -0.000000 0.059674 18.15918 0.00000 7.36699 0.010608 -0.000000 -0.059674 9.97032 0.00000 6.61596 -0.002474 -0.000000 0.020369 8.90189 0.00000 2.70277 0.002474 -0.000000 -0.020369 3.59655 2.75252 6.07349 0.025654 -0.007407 0.030332 15.27566 2.75252 3.24525 -0.025654 -0.007407 -0.030332 25.14437 5.24250 3.19007 -0.025654 0.007407 -0.030332 13.46526 5.24250 6.01832 0.025654 0.007407 0.030332 20.26048 5.81607 1.50441 0.012763 -0.009322 -0.006839 18.34915 5.81607 7.70398 -0.012763 -0.009322 0.006839 8.48044 2.17894 7.75916 -0.012763 0.009322 0.006839 10.39177 2.17894 1.55958 0.012763 0.009322 -0.006839 19.73613 2.24414 6.12941 0.017500 0.007732 -0.007225 18.87349 2.24414 3.07898 -0.017500 0.007732 0.007225 9.00478 5.75087 3.13416 -0.017500 -0.007732 0.007225 9.86742 5.75087 6.18458 0.017500 -0.007732 -0.007225 3.59263 2.98189 3.16583 -0.015860 -0.001312 -0.008840 15.27957 2.98189 6.15291 0.015860 -0.001312 0.008840 25.14829 5.01312 6.09773 0.015860 0.001312 0.008840 13.46134 5.01312 3.11065 -0.015860 0.001312 -0.008840 12.22878 0.00000 7.90973 0.019353 -0.000000 -0.022480 6.64342 0.00000 1.40901 -0.019353 -0.000000 0.022480 1.67685 0.00000 2.15102 -0.020938 -0.000000 -0.012292 17.19535 0.00000 7.16772 0.020938 -0.000000 0.012292 0.25902 0.00000 2.81203 0.020367 -0.000000 -0.037127 18.61318 0.00000 6.50671 -0.020367 -0.000000 0.037127 10.88440 0.00000 7.02122 -0.004299 -0.000000 -0.000122 7.98781 0.00000 2.29752 0.004299 -0.000000 0.000122 9.37236 0.00000 7.38247 0.012878 -0.000000 -0.012690 9.49984 0.00000 1.93627 -0.012878 -0.000000 0.012690 4.22998 2.44502 6.79469 -0.031462 0.012714 -0.015982 14.64222 2.44502 2.52405 0.031462 0.012714 0.015982 24.51093 5.55000 2.46887 0.031462 -0.012714 0.015982 14.09870 5.55000 6.73952 -0.031462 -0.012714 -0.015982 3.07437 1.94469 5.83066 0.003477 -0.008679 -0.006497 15.79784 1.94469 3.48808 -0.003477 -0.008679 0.006497 25.66655 6.05032 3.43290 -0.003477 0.008679 0.006497 12.94308 6.05032 5.77548 0.003477 0.008679 -0.006497 21.13625 5.75823 1.04978 -0.020587 0.003920 0.018319 17.47338 5.75823 8.15860 0.020587 0.003920 -0.018319 7.60467 2.23678 8.21378 0.020587 -0.003920 -0.018319 11.26753 2.23678 1.10496 -0.020587 -0.003920 0.018319 20.47841 6.26263 2.35911 -0.002730 0.008365 0.006372 18.13122 6.26263 6.84928 0.002730 0.008365 -0.006372 8.26251 1.73238 6.90445 0.002730 -0.008365 -0.006372 10.60969 1.73238 2.41429 -0.002730 -0.008365 0.006372 20.34360 2.28884 5.36624 -0.019005 0.013181 0.006602 18.26603 2.28884 3.84215 0.019005 0.013181 -0.006602 8.39732 5.70617 3.89733 0.019005 -0.013181 -0.006602 10.47488 5.70617 5.42141 -0.019005 -0.013181 0.006602 20.17245 1.69438 6.81744 0.005497 -0.003980 -0.009668 18.43717 1.69438 2.39094 -0.005497 -0.003980 0.009668 8.56846 6.30063 2.44612 -0.005497 0.003980 0.009668 10.30374 6.30063 6.87262 0.005497 0.003980 -0.009668 3.68186 1.99934 3.08415 -0.005885 0.005026 0.004545 15.19035 1.99934 6.23459 0.005885 0.005026 -0.004545 25.05906 5.99567 6.17941 0.005885 -0.005026 -0.004545 13.55057 5.99567 3.02897 -0.005885 -0.005026 0.004545 22.48586 3.18502 2.58222 0.019801 -0.001400 0.003613 16.12376 3.18502 6.62616 -0.019801 -0.001400 -0.003613 6.25505 4.80999 6.68134 -0.019801 0.001400 -0.003613 12.61715 4.80999 2.63740 0.019801 0.001400 0.003613 13.17629 0.00000 7.61008 -0.010469 -0.000000 -0.002331 5.69592 0.00000 1.70866 0.010469 -0.000000 0.002331 12.20854 0.00000 8.89151 -0.006168 -0.000000 -0.008327 6.66367 0.00000 0.42723 0.006168 -0.000000 0.008327 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2112391328 eV energy without entropy= -689.2112391328 energy(sigma->0) = -689.21123913 d Force = 0.6342590E-03[-0.603E-04, 0.133E-02] d Energy = 0.7500060E-03-0.116E-03 d Force =-0.1571954E+01[-0.157E+01,-0.157E+01] d Ewald =-0.3395546E+01 0.182E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.1713450E-02 (-0.2530484E-02) number of electron 559.9999943 magnetization augmentation part 35.1118470 magnetization free energy = -0.676492631914E+03 energy without entropy= -0.676492631914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2837357E-04 (-0.6815467E-04) number of electron 559.9999943 magnetization augmentation part 35.1091081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0683 1.0683 free energy = -0.676492660287E+03 energy without entropy= -0.676492660287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.8120711E-05 (-0.1704208E-05) number of electron 559.9999943 magnetization augmentation part 35.1091081 magnetization free energy = -0.676492652167E+03 energy without entropy= -0.676492652167E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2572 2 -35.2572 3 -34.9030 4 -34.9030 5 -34.8114 6 -34.8114 7 -34.8114 8 -34.8114 9 -38.9030 10 -38.9416 11 -38.8271 12 -38.8271 13 -38.8377 14 -38.8377 15 -38.8377 16 -38.8377 17 -95.0192 18 -95.0192 19 -95.0192 20 -95.0192 21 -94.6883 22 -94.6883 23 -94.6883 24 -94.6883 25 -93.7556 26 -93.7556 27 -93.2019 28 -93.2019 29 -93.0920 30 -93.0920 31 -93.0920 32 -93.0920 33 -74.2738 34 -74.2738 35 -74.2738 36 -74.2738 37 -74.5457 38 -74.5458 39 -74.5457 40 -74.5458 41 -74.4960 42 -74.4960 43 -74.4960 44 -74.4960 45 -74.6984 46 -74.6984 47 -74.6984 48 -74.6984 49 -74.4089 50 -74.4089 51 -74.4089 52 -74.4089 53 -74.3600 54 -74.3600 55 -74.3600 56 -74.3600 57 -74.5977 58 -74.5977 59 -74.5977 60 -74.5977 61 -74.0222 62 -74.0222 63 -74.0222 64 -74.0222 65 -75.0144 66 -75.0144 67 -74.6837 68 -74.6837 69 -74.9192 70 -74.9192 71 -74.9192 72 -74.9192 73 -74.7032 74 -74.7032 75 -74.7032 76 -74.7032 77 -75.2414 78 -75.2414 79 -75.2414 80 -75.2414 81 -74.9305 82 -74.9305 83 -74.9305 84 -74.9305 85 -74.9168 86 -74.9168 87 -38.5096 88 -38.5096 89 -38.9196 90 -38.9196 91 -37.8266 92 -37.8266 93 -38.7594 94 -38.7594 95 -38.0416 96 -38.0417 97 -38.0416 98 -38.0417 99 -38.3926 100 -38.3927 101 -38.3926 102 -38.3927 103 -38.1077 104 -38.1078 105 -38.1077 106 -38.1078 107 -38.3164 108 -38.3165 109 -38.3164 110 -38.3165 111 -38.9282 112 -38.9282 113 -38.9282 114 -38.9282 115 -38.7402 116 -38.7401 117 -38.7402 118 -38.7401 119 -38.4252 120 -38.4252 121 -38.4252 122 -38.4252 123 -38.2317 124 -38.2317 125 -38.2317 126 -38.2317 127 -38.4104 128 -38.4104 129 -38.5520 130 -38.5520 E-fermi : -0.0396 XC(G=0): -8.6708 alpha+bet : -7.9214 Fermi energy: -0.0395649620 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9819 2.00000 2 -27.9819 2.00000 3 -27.6459 2.00000 4 -27.6459 2.00000 5 -27.5489 2.00000 6 -27.5488 2.00000 7 -27.5425 2.00000 8 -27.5424 2.00000 9 -23.4738 2.00000 10 -23.4644 2.00000 11 -23.4054 2.00000 12 -23.4022 2.00000 13 -23.1253 2.00000 14 -23.1198 2.00000 15 -23.0650 2.00000 16 -23.0602 2.00000 17 -19.9951 2.00000 18 -19.9616 2.00000 19 -19.9312 2.00000 20 -19.8925 2.00000 21 -19.7745 2.00000 22 -19.7519 2.00000 23 -19.7221 2.00000 24 -19.7199 2.00000 25 -19.6763 2.00000 26 -19.6500 2.00000 27 -19.6227 2.00000 28 -19.6207 2.00000 29 -19.5495 2.00000 30 -19.5369 2.00000 31 -19.5326 2.00000 32 -19.5290 2.00000 33 -19.5286 2.00000 34 -19.5028 2.00000 35 -19.4801 2.00000 36 -19.4707 2.00000 37 -19.3087 2.00000 38 -19.2758 2.00000 39 -19.2311 2.00000 40 -19.2302 2.00000 41 -19.2182 2.00000 42 -19.2098 2.00000 43 -19.1863 2.00000 44 -19.1861 2.00000 45 -19.1816 2.00000 46 -19.1758 2.00000 47 -19.1187 2.00000 48 -19.1057 2.00000 49 -19.0893 2.00000 50 -19.0527 2.00000 51 -18.9659 2.00000 52 -18.9315 2.00000 53 -18.9264 2.00000 54 -18.9224 2.00000 55 -18.8821 2.00000 56 -18.8676 2.00000 57 -18.8659 2.00000 58 -18.8640 2.00000 59 -18.8205 2.00000 60 -18.8007 2.00000 61 -18.7642 2.00000 62 -18.7408 2.00000 63 -13.4322 2.00000 64 -13.4307 2.00000 65 -12.8736 2.00000 66 -12.8684 2.00000 67 -12.7944 2.00000 68 -12.7917 2.00000 69 -12.7320 2.00000 70 -12.7297 2.00000 71 -11.4948 2.00000 72 -11.4946 2.00000 73 -11.4885 2.00000 74 -11.4862 2.00000 75 -11.4560 2.00000 76 -11.4559 2.00000 77 -11.1837 2.00000 78 -11.1788 2.00000 79 -11.1593 2.00000 80 -11.1541 2.00000 81 -11.1524 2.00000 82 -11.1491 2.00000 83 -11.1286 2.00000 84 -11.1239 2.00000 85 -11.0984 2.00000 86 -11.0946 2.00000 87 -11.0686 2.00000 88 -11.0648 2.00000 89 -11.0458 2.00000 90 -11.0414 2.00000 91 -11.0389 2.00000 92 -11.0389 2.00000 93 -11.0296 2.00000 94 -11.0277 2.00000 95 -9.4829 2.00000 96 -9.3080 2.00000 97 -9.2788 2.00000 98 -9.1033 2.00000 99 -9.0631 2.00000 100 -8.8224 2.00000 101 -8.8140 2.00000 102 -8.6657 2.00000 103 -8.0636 2.00000 104 -7.9052 2.00000 105 -7.8462 2.00000 106 -7.7012 2.00000 107 -7.6912 2.00000 108 -7.6678 2.00000 109 -7.6339 2.00000 110 -7.5997 2.00000 111 -7.5808 2.00000 112 -7.5097 2.00000 113 -7.4753 2.00000 114 -7.4430 2.00000 115 -7.4285 2.00000 116 -7.4184 2.00000 117 -7.3948 2.00000 118 -7.3344 2.00000 119 -7.3199 2.00000 120 -7.2878 2.00000 121 -7.2532 2.00000 122 -7.1791 2.00000 123 -7.1735 2.00000 124 -7.0588 2.00000 125 -7.0255 2.00000 126 -6.9675 2.00000 127 -6.9635 2.00000 128 -6.8534 2.00000 129 -6.7900 2.00000 130 -6.7452 2.00000 131 -6.6489 2.00000 132 -6.6471 2.00000 133 -6.6401 2.00000 134 -6.5939 2.00000 135 -6.5677 2.00000 136 -6.5244 2.00000 137 -6.3776 2.00000 138 -6.3724 2.00000 139 -6.3425 2.00000 140 -6.2411 2.00000 141 -6.2173 2.00000 142 -6.2024 2.00000 143 -6.0945 2.00000 144 -6.0842 2.00000 145 -5.9407 2.00000 146 -5.9401 2.00000 147 -5.7492 2.00000 148 -5.7069 2.00000 149 -5.3441 2.00000 150 -5.3036 2.00000 151 -5.1747 2.00000 152 -5.1539 2.00000 153 -4.9339 2.00000 154 -4.8575 2.00000 155 -4.8537 2.00000 156 -4.8419 2.00000 157 -4.7738 2.00000 158 -4.6707 2.00000 159 -4.6062 2.00000 160 -4.5795 2.00000 161 -4.5686 2.00000 162 -4.5054 2.00000 163 -4.4431 2.00000 164 -4.4129 2.00000 165 -4.3350 2.00000 166 -4.2943 2.00000 167 -4.1398 2.00000 168 -4.1277 2.00000 169 -3.8247 2.00000 170 -3.7543 2.00000 171 -3.7409 2.00000 172 -3.7040 2.00000 173 -3.6515 2.00000 174 -3.6090 2.00000 175 -3.5410 2.00000 176 -3.5035 2.00000 177 -3.4810 2.00000 178 -3.4569 2.00000 179 -3.4226 2.00000 180 -3.3639 2.00000 181 -3.2796 2.00000 182 -3.2664 2.00000 183 -3.2504 2.00000 184 -3.2362 2.00000 185 -3.2117 2.00000 186 -3.1891 2.00000 187 -3.1848 2.00000 188 -3.1442 2.00000 189 -3.1358 2.00000 190 -3.1032 2.00000 191 -3.0709 2.00000 192 -2.9969 2.00000 193 -2.9826 2.00000 194 -2.9751 2.00000 195 -2.9112 2.00000 196 -2.8661 2.00000 197 -2.8350 2.00000 198 -2.8334 2.00000 199 -2.8243 2.00000 200 -2.7569 2.00000 201 -2.7486 2.00000 202 -2.6898 2.00000 203 -2.5840 2.00000 204 -2.5734 2.00000 205 -2.5588 2.00000 206 -2.5299 2.00000 207 -2.5250 2.00000 208 -2.5028 2.00000 209 -2.4040 2.00000 210 -2.3846 2.00000 211 -2.3212 2.00000 212 -2.2830 2.00000 213 -2.2663 2.00000 214 -2.2409 2.00000 215 -2.2230 2.00000 216 -2.2141 2.00000 217 -2.1523 2.00000 218 -2.1291 2.00000 219 -2.0772 2.00000 220 -2.0100 2.00000 221 -1.9702 2.00000 222 -1.9540 2.00000 223 -1.9112 2.00000 224 -1.7626 2.00000 225 -1.7622 2.00000 226 -1.7576 2.00000 227 -1.7336 2.00000 228 -1.6915 2.00000 229 -1.5857 2.00000 230 -1.5739 2.00000 231 -1.5492 2.00000 232 -1.5370 2.00000 233 -1.5041 2.00000 234 -1.4911 2.00000 235 -1.4048 2.00000 236 -1.3827 2.00000 237 -1.3321 2.00000 238 -1.2814 2.00000 239 -1.2634 2.00000 240 -1.2339 2.00000 241 -1.2156 2.00000 242 -1.1965 2.00000 243 -1.1948 2.00000 244 -1.1866 2.00000 245 -1.1433 2.00000 246 -1.0975 2.00000 247 -1.0843 2.00000 248 -1.0612 2.00000 249 -1.0579 2.00000 250 -1.0463 2.00000 251 -1.0428 2.00000 252 -0.9732 2.00000 253 -0.9713 2.00000 254 -0.9579 2.00000 255 -0.9495 2.00000 256 -0.9185 2.00000 257 -0.9103 2.00000 258 -0.8850 2.00000 259 -0.8760 2.00000 260 -0.8670 2.00000 261 -0.8516 2.00000 262 -0.8512 2.00000 263 -0.8384 2.00000 264 -0.8275 2.00000 265 -0.8114 2.00000 266 -0.8069 2.00000 267 -0.7451 2.00000 268 -0.7362 2.00000 269 -0.7131 2.00000 270 -0.7039 2.00000 271 -0.6608 2.00000 272 -0.6485 2.00000 273 -0.6462 2.00000 274 -0.6338 2.00000 275 -0.5676 2.00000 276 -0.5518 2.00000 277 -0.5420 2.00000 278 -0.5395 2.00000 279 -0.3651 2.00000 280 -0.3506 2.00000 281 4.6601 0.00000 282 5.7899 0.00000 283 6.0123 0.00000 284 6.2939 0.00000 285 6.4098 0.00000 286 6.6032 0.00000 287 6.6405 0.00000 288 6.7243 0.00000 289 6.8737 0.00000 290 6.9317 0.00000 291 7.0759 0.00000 292 7.1443 0.00000 293 7.1463 0.00000 294 7.2194 0.00000 295 7.3178 0.00000 296 7.3277 0.00000 297 7.3756 0.00000 298 7.4366 0.00000 299 7.6095 0.00000 300 7.6638 0.00000 301 7.6765 0.00000 302 7.7000 0.00000 303 7.7788 0.00000 304 7.7800 0.00000 305 7.7831 0.00000 306 7.8121 0.00000 307 7.8332 0.00000 308 7.9147 0.00000 309 7.9389 0.00000 310 8.0096 0.00000 311 8.0104 0.00000 312 8.0316 0.00000 313 8.0529 0.00000 314 8.0979 0.00000 315 8.1462 0.00000 316 8.1583 0.00000 317 8.1604 0.00000 318 8.1776 0.00000 319 8.2145 0.00000 320 8.2759 0.00000 321 8.2786 0.00000 322 8.2795 0.00000 323 8.3364 0.00000 324 8.4341 0.00000 325 8.4343 0.00000 326 8.4356 0.00000 327 8.4798 0.00000 328 8.5012 0.00000 329 8.5322 0.00000 330 8.6187 0.00000 331 8.6662 0.00000 332 8.6800 0.00000 333 8.6891 0.00000 334 8.6972 0.00000 335 8.7372 0.00000 336 8.7714 0.00000 337 8.8006 0.00000 338 8.8036 0.00000 339 8.9280 0.00000 340 8.9374 0.00000 341 8.9400 0.00000 342 8.9662 0.00000 343 8.9985 0.00000 344 9.0165 0.00000 345 9.0418 0.00000 346 9.0514 0.00000 347 9.1252 0.00000 348 9.1674 0.00000 349 9.1816 0.00000 350 9.2101 0.00000 351 9.2307 0.00000 352 9.2586 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9819 2.00000 2 -27.9819 2.00000 3 -27.6459 2.00000 4 -27.6459 2.00000 5 -27.5489 2.00000 6 -27.5489 2.00000 7 -27.5425 2.00000 8 -27.5425 2.00000 9 -23.4730 2.00000 10 -23.4652 2.00000 11 -23.4062 2.00000 12 -23.4014 2.00000 13 -23.1258 2.00000 14 -23.1192 2.00000 15 -23.0644 2.00000 16 -23.0607 2.00000 17 -19.9949 2.00000 18 -19.9619 2.00000 19 -19.9307 2.00000 20 -19.8934 2.00000 21 -19.7722 2.00000 22 -19.7511 2.00000 23 -19.7235 2.00000 24 -19.7212 2.00000 25 -19.6765 2.00000 26 -19.6485 2.00000 27 -19.6236 2.00000 28 -19.6227 2.00000 29 -19.5502 2.00000 30 -19.5376 2.00000 31 -19.5324 2.00000 32 -19.5313 2.00000 33 -19.5233 2.00000 34 -19.5044 2.00000 35 -19.4751 2.00000 36 -19.4746 2.00000 37 -19.3058 2.00000 38 -19.2786 2.00000 39 -19.2351 2.00000 40 -19.2258 2.00000 41 -19.2207 2.00000 42 -19.2109 2.00000 43 -19.1906 2.00000 44 -19.1847 2.00000 45 -19.1788 2.00000 46 -19.1743 2.00000 47 -19.1129 2.00000 48 -19.1119 2.00000 49 -19.0816 2.00000 50 -19.0586 2.00000 51 -18.9655 2.00000 52 -18.9316 2.00000 53 -18.9272 2.00000 54 -18.9226 2.00000 55 -18.8827 2.00000 56 -18.8667 2.00000 57 -18.8655 2.00000 58 -18.8640 2.00000 59 -18.8205 2.00000 60 -18.8007 2.00000 61 -18.7643 2.00000 62 -18.7409 2.00000 63 -13.4314 2.00000 64 -13.4314 2.00000 65 -12.8714 2.00000 66 -12.8707 2.00000 67 -12.7934 2.00000 68 -12.7929 2.00000 69 -12.7309 2.00000 70 -12.7304 2.00000 71 -11.4950 2.00000 72 -11.4946 2.00000 73 -11.4877 2.00000 74 -11.4868 2.00000 75 -11.4560 2.00000 76 -11.4558 2.00000 77 -11.1817 2.00000 78 -11.1815 2.00000 79 -11.1592 2.00000 80 -11.1590 2.00000 81 -11.1477 2.00000 82 -11.1476 2.00000 83 -11.1274 2.00000 84 -11.1272 2.00000 85 -11.0960 2.00000 86 -11.0960 2.00000 87 -11.0667 2.00000 88 -11.0666 2.00000 89 -11.0440 2.00000 90 -11.0436 2.00000 91 -11.0392 2.00000 92 -11.0389 2.00000 93 -11.0286 2.00000 94 -11.0286 2.00000 95 -9.4741 2.00000 96 -9.3299 2.00000 97 -9.2649 2.00000 98 -9.1341 2.00000 99 -9.0073 2.00000 100 -8.8745 2.00000 101 -8.7861 2.00000 102 -8.6691 2.00000 103 -8.0506 2.00000 104 -7.9310 2.00000 105 -7.8479 2.00000 106 -7.6906 2.00000 107 -7.6848 2.00000 108 -7.6637 2.00000 109 -7.6279 2.00000 110 -7.6225 2.00000 111 -7.5504 2.00000 112 -7.5394 2.00000 113 -7.4648 2.00000 114 -7.4281 2.00000 115 -7.4148 2.00000 116 -7.4145 2.00000 117 -7.3769 2.00000 118 -7.3698 2.00000 119 -7.3075 2.00000 120 -7.2975 2.00000 121 -7.2396 2.00000 122 -7.1897 2.00000 123 -7.1536 2.00000 124 -7.0810 2.00000 125 -7.0150 2.00000 126 -6.9942 2.00000 127 -6.9692 2.00000 128 -6.9280 2.00000 129 -6.7380 2.00000 130 -6.7179 2.00000 131 -6.6818 2.00000 132 -6.6456 2.00000 133 -6.6127 2.00000 134 -6.5760 2.00000 135 -6.5556 2.00000 136 -6.5228 2.00000 137 -6.4219 2.00000 138 -6.3526 2.00000 139 -6.3459 2.00000 140 -6.2365 2.00000 141 -6.2274 2.00000 142 -6.2024 2.00000 143 -6.0890 2.00000 144 -6.0868 2.00000 145 -5.9480 2.00000 146 -5.9309 2.00000 147 -5.7398 2.00000 148 -5.7165 2.00000 149 -5.3321 2.00000 150 -5.3110 2.00000 151 -5.1975 2.00000 152 -5.1496 2.00000 153 -4.9045 2.00000 154 -4.8886 2.00000 155 -4.8491 2.00000 156 -4.7906 2.00000 157 -4.7609 2.00000 158 -4.7196 2.00000 159 -4.5936 2.00000 160 -4.5774 2.00000 161 -4.5472 2.00000 162 -4.5298 2.00000 163 -4.4320 2.00000 164 -4.4226 2.00000 165 -4.3241 2.00000 166 -4.3229 2.00000 167 -4.1487 2.00000 168 -4.1226 2.00000 169 -3.8348 2.00000 170 -3.7695 2.00000 171 -3.7196 2.00000 172 -3.7009 2.00000 173 -3.6427 2.00000 174 -3.6130 2.00000 175 -3.5634 2.00000 176 -3.5243 2.00000 177 -3.4695 2.00000 178 -3.4584 2.00000 179 -3.4140 2.00000 180 -3.3858 2.00000 181 -3.2722 2.00000 182 -3.2552 2.00000 183 -3.2348 2.00000 184 -3.2289 2.00000 185 -3.1936 2.00000 186 -3.1792 2.00000 187 -3.1726 2.00000 188 -3.1726 2.00000 189 -3.1358 2.00000 190 -3.1036 2.00000 191 -3.0735 2.00000 192 -2.9916 2.00000 193 -2.9837 2.00000 194 -2.9551 2.00000 195 -2.9257 2.00000 196 -2.8946 2.00000 197 -2.8749 2.00000 198 -2.8290 2.00000 199 -2.7999 2.00000 200 -2.7400 2.00000 201 -2.7147 2.00000 202 -2.7046 2.00000 203 -2.5778 2.00000 204 -2.5646 2.00000 205 -2.5511 2.00000 206 -2.5373 2.00000 207 -2.5238 2.00000 208 -2.5081 2.00000 209 -2.4159 2.00000 210 -2.3796 2.00000 211 -2.3055 2.00000 212 -2.3032 2.00000 213 -2.2513 2.00000 214 -2.2439 2.00000 215 -2.2123 2.00000 216 -2.2036 2.00000 217 -2.1610 2.00000 218 -2.1282 2.00000 219 -2.1198 2.00000 220 -1.9957 2.00000 221 -1.9810 2.00000 222 -1.9475 2.00000 223 -1.8987 2.00000 224 -1.7727 2.00000 225 -1.7704 2.00000 226 -1.7558 2.00000 227 -1.7195 2.00000 228 -1.7107 2.00000 229 -1.5800 2.00000 230 -1.5778 2.00000 231 -1.5362 2.00000 232 -1.5323 2.00000 233 -1.5129 2.00000 234 -1.4596 2.00000 235 -1.4051 2.00000 236 -1.3967 2.00000 237 -1.3333 2.00000 238 -1.2806 2.00000 239 -1.2766 2.00000 240 -1.2255 2.00000 241 -1.2228 2.00000 242 -1.1966 2.00000 243 -1.1893 2.00000 244 -1.1709 2.00000 245 -1.1333 2.00000 246 -1.1156 2.00000 247 -1.1035 2.00000 248 -1.0817 2.00000 249 -1.0494 2.00000 250 -1.0203 2.00000 251 -1.0195 2.00000 252 -1.0121 2.00000 253 -0.9856 2.00000 254 -0.9602 2.00000 255 -0.9342 2.00000 256 -0.9281 2.00000 257 -0.9216 2.00000 258 -0.8979 2.00000 259 -0.8872 2.00000 260 -0.8599 2.00000 261 -0.8564 2.00000 262 -0.8248 2.00000 263 -0.8205 2.00000 264 -0.8009 2.00000 265 -0.7923 2.00000 266 -0.7798 2.00000 267 -0.7734 2.00000 268 -0.7461 2.00000 269 -0.7218 2.00000 270 -0.7175 2.00000 271 -0.6823 2.00000 272 -0.6531 2.00000 273 -0.6514 2.00000 274 -0.6256 2.00000 275 -0.5731 2.00000 276 -0.5605 2.00000 277 -0.5569 2.00000 278 -0.4875 2.00000 279 -0.3737 2.00000 280 -0.3624 2.00000 281 5.0117 0.00000 282 5.1833 0.00000 283 6.1103 0.00000 284 6.1964 0.00000 285 6.4286 0.00000 286 6.6150 0.00000 287 6.6495 0.00000 288 6.7828 0.00000 289 6.9258 0.00000 290 7.0318 0.00000 291 7.1186 0.00000 292 7.2116 0.00000 293 7.2832 0.00000 294 7.3005 0.00000 295 7.3190 0.00000 296 7.3695 0.00000 297 7.3924 0.00000 298 7.5068 0.00000 299 7.5672 0.00000 300 7.5673 0.00000 301 7.6379 0.00000 302 7.6409 0.00000 303 7.7205 0.00000 304 7.7676 0.00000 305 7.7876 0.00000 306 7.8006 0.00000 307 7.8845 0.00000 308 7.9167 0.00000 309 7.9174 0.00000 310 7.9594 0.00000 311 7.9643 0.00000 312 8.0076 0.00000 313 8.0496 0.00000 314 8.0566 0.00000 315 8.0851 0.00000 316 8.1043 0.00000 317 8.1482 0.00000 318 8.2026 0.00000 319 8.2205 0.00000 320 8.2558 0.00000 321 8.3147 0.00000 322 8.3296 0.00000 323 8.3622 0.00000 324 8.4024 0.00000 325 8.4460 0.00000 326 8.4649 0.00000 327 8.4945 0.00000 328 8.4993 0.00000 329 8.5373 0.00000 330 8.5453 0.00000 331 8.5781 0.00000 332 8.6466 0.00000 333 8.6554 0.00000 334 8.7146 0.00000 335 8.7348 0.00000 336 8.7980 0.00000 337 8.8045 0.00000 338 8.8510 0.00000 339 8.8701 0.00000 340 8.9418 0.00000 341 8.9512 0.00000 342 8.9837 0.00000 343 8.9915 0.00000 344 9.0230 0.00000 345 9.0287 0.00000 346 9.0461 0.00000 347 9.1431 0.00000 348 9.1816 0.00000 349 9.1984 0.00000 350 9.2123 0.00000 351 9.2260 0.00000 352 9.2628 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9819 2.00000 2 -27.9819 2.00000 3 -27.6459 2.00000 4 -27.6459 2.00000 5 -27.5489 2.00000 6 -27.5489 2.00000 7 -27.5425 2.00000 8 -27.5424 2.00000 9 -23.4722 2.00000 10 -23.4660 2.00000 11 -23.4071 2.00000 12 -23.4006 2.00000 13 -23.1264 2.00000 14 -23.1187 2.00000 15 -23.0639 2.00000 16 -23.0613 2.00000 17 -19.9955 2.00000 18 -19.9612 2.00000 19 -19.9309 2.00000 20 -19.8930 2.00000 21 -19.7700 2.00000 22 -19.7513 2.00000 23 -19.7247 2.00000 24 -19.7223 2.00000 25 -19.6769 2.00000 26 -19.6471 2.00000 27 -19.6254 2.00000 28 -19.6236 2.00000 29 -19.5503 2.00000 30 -19.5375 2.00000 31 -19.5374 2.00000 32 -19.5261 2.00000 33 -19.5206 2.00000 34 -19.5068 2.00000 35 -19.4749 2.00000 36 -19.4744 2.00000 37 -19.3017 2.00000 38 -19.2812 2.00000 39 -19.2413 2.00000 40 -19.2240 2.00000 41 -19.2198 2.00000 42 -19.2119 2.00000 43 -19.1936 2.00000 44 -19.1820 2.00000 45 -19.1772 2.00000 46 -19.1748 2.00000 47 -19.1167 2.00000 48 -19.1038 2.00000 49 -19.0769 2.00000 50 -19.0659 2.00000 51 -18.9659 2.00000 52 -18.9307 2.00000 53 -18.9274 2.00000 54 -18.9234 2.00000 55 -18.8833 2.00000 56 -18.8661 2.00000 57 -18.8650 2.00000 58 -18.8641 2.00000 59 -18.8205 2.00000 60 -18.8006 2.00000 61 -18.7645 2.00000 62 -18.7410 2.00000 63 -13.4322 2.00000 64 -13.4307 2.00000 65 -12.8732 2.00000 66 -12.8689 2.00000 67 -12.7937 2.00000 68 -12.7921 2.00000 69 -12.7323 2.00000 70 -12.7291 2.00000 71 -11.4954 2.00000 72 -11.4944 2.00000 73 -11.4876 2.00000 74 -11.4870 2.00000 75 -11.4561 2.00000 76 -11.4558 2.00000 77 -11.1835 2.00000 78 -11.1790 2.00000 79 -11.1589 2.00000 80 -11.1551 2.00000 81 -11.1531 2.00000 82 -11.1485 2.00000 83 -11.1294 2.00000 84 -11.1233 2.00000 85 -11.0979 2.00000 86 -11.0956 2.00000 87 -11.0689 2.00000 88 -11.0644 2.00000 89 -11.0462 2.00000 90 -11.0408 2.00000 91 -11.0397 2.00000 92 -11.0384 2.00000 93 -11.0296 2.00000 94 -11.0278 2.00000 95 -9.4833 2.00000 96 -9.3013 2.00000 97 -9.2689 2.00000 98 -9.1200 2.00000 99 -9.0355 2.00000 100 -8.8605 2.00000 101 -8.8492 2.00000 102 -8.6148 2.00000 103 -8.0554 2.00000 104 -7.9197 2.00000 105 -7.8536 2.00000 106 -7.7154 2.00000 107 -7.6853 2.00000 108 -7.6612 2.00000 109 -7.6296 2.00000 110 -7.6040 2.00000 111 -7.6032 2.00000 112 -7.4742 2.00000 113 -7.4521 2.00000 114 -7.4391 2.00000 115 -7.4288 2.00000 116 -7.4095 2.00000 117 -7.3831 2.00000 118 -7.3435 2.00000 119 -7.2982 2.00000 120 -7.2873 2.00000 121 -7.2378 2.00000 122 -7.2228 2.00000 123 -7.1940 2.00000 124 -7.0836 2.00000 125 -7.0177 2.00000 126 -6.9702 2.00000 127 -6.9573 2.00000 128 -6.8865 2.00000 129 -6.8156 2.00000 130 -6.7526 2.00000 131 -6.6405 2.00000 132 -6.6330 2.00000 133 -6.6041 2.00000 134 -6.5671 2.00000 135 -6.5408 2.00000 136 -6.5355 2.00000 137 -6.4220 2.00000 138 -6.3663 2.00000 139 -6.3503 2.00000 140 -6.2332 2.00000 141 -6.2247 2.00000 142 -6.1955 2.00000 143 -6.0986 2.00000 144 -6.0807 2.00000 145 -5.9581 2.00000 146 -5.9184 2.00000 147 -5.7307 2.00000 148 -5.7262 2.00000 149 -5.3590 2.00000 150 -5.2630 2.00000 151 -5.2217 2.00000 152 -5.1456 2.00000 153 -4.9299 2.00000 154 -4.8933 2.00000 155 -4.8058 2.00000 156 -4.7900 2.00000 157 -4.7760 2.00000 158 -4.6760 2.00000 159 -4.6466 2.00000 160 -4.5658 2.00000 161 -4.5309 2.00000 162 -4.5205 2.00000 163 -4.5019 2.00000 164 -4.3630 2.00000 165 -4.3412 2.00000 166 -4.3299 2.00000 167 -4.1538 2.00000 168 -4.1175 2.00000 169 -3.8497 2.00000 170 -3.7447 2.00000 171 -3.7413 2.00000 172 -3.6945 2.00000 173 -3.6427 2.00000 174 -3.6351 2.00000 175 -3.5254 2.00000 176 -3.5105 2.00000 177 -3.5018 2.00000 178 -3.4266 2.00000 179 -3.4114 2.00000 180 -3.4109 2.00000 181 -3.2943 2.00000 182 -3.2724 2.00000 183 -3.2364 2.00000 184 -3.2220 2.00000 185 -3.2008 2.00000 186 -3.1763 2.00000 187 -3.1684 2.00000 188 -3.1576 2.00000 189 -3.1086 2.00000 190 -3.1008 2.00000 191 -3.0820 2.00000 192 -3.0154 2.00000 193 -2.9999 2.00000 194 -2.9411 2.00000 195 -2.9137 2.00000 196 -2.8857 2.00000 197 -2.8626 2.00000 198 -2.8160 2.00000 199 -2.7907 2.00000 200 -2.7350 2.00000 201 -2.7347 2.00000 202 -2.6837 2.00000 203 -2.5830 2.00000 204 -2.5741 2.00000 205 -2.5575 2.00000 206 -2.5447 2.00000 207 -2.5279 2.00000 208 -2.4910 2.00000 209 -2.4282 2.00000 210 -2.3772 2.00000 211 -2.3253 2.00000 212 -2.2690 2.00000 213 -2.2614 2.00000 214 -2.2500 2.00000 215 -2.2018 2.00000 216 -2.2002 2.00000 217 -2.1936 2.00000 218 -2.1127 2.00000 219 -2.0678 2.00000 220 -2.0237 2.00000 221 -1.9658 2.00000 222 -1.9575 2.00000 223 -1.9137 2.00000 224 -1.7852 2.00000 225 -1.7623 2.00000 226 -1.7564 2.00000 227 -1.7554 2.00000 228 -1.6946 2.00000 229 -1.5870 2.00000 230 -1.5623 2.00000 231 -1.5409 2.00000 232 -1.5197 2.00000 233 -1.5173 2.00000 234 -1.4543 2.00000 235 -1.4039 2.00000 236 -1.3914 2.00000 237 -1.3450 2.00000 238 -1.2764 2.00000 239 -1.2690 2.00000 240 -1.2590 2.00000 241 -1.2340 2.00000 242 -1.2013 2.00000 243 -1.1798 2.00000 244 -1.1732 2.00000 245 -1.1347 2.00000 246 -1.1128 2.00000 247 -1.0763 2.00000 248 -1.0678 2.00000 249 -1.0626 2.00000 250 -1.0444 2.00000 251 -1.0122 2.00000 252 -1.0032 2.00000 253 -0.9624 2.00000 254 -0.9600 2.00000 255 -0.9562 2.00000 256 -0.9139 2.00000 257 -0.9108 2.00000 258 -0.8924 2.00000 259 -0.8821 2.00000 260 -0.8810 2.00000 261 -0.8756 2.00000 262 -0.8422 2.00000 263 -0.8370 2.00000 264 -0.8044 2.00000 265 -0.7859 2.00000 266 -0.7732 2.00000 267 -0.7702 2.00000 268 -0.7202 2.00000 269 -0.7112 2.00000 270 -0.7018 2.00000 271 -0.6828 2.00000 272 -0.6781 2.00000 273 -0.6529 2.00000 274 -0.6249 2.00000 275 -0.5841 2.00000 276 -0.5598 2.00000 277 -0.5565 2.00000 278 -0.4937 2.00000 279 -0.3700 2.00000 280 -0.3544 2.00000 281 5.1938 0.00000 282 5.4062 0.00000 283 5.4493 0.00000 284 5.9867 0.00000 285 6.5548 0.00000 286 6.6603 0.00000 287 6.8753 0.00000 288 6.9410 0.00000 289 6.9658 0.00000 290 7.1024 0.00000 291 7.1263 0.00000 292 7.1501 0.00000 293 7.2822 0.00000 294 7.3629 0.00000 295 7.3741 0.00000 296 7.3820 0.00000 297 7.4038 0.00000 298 7.4508 0.00000 299 7.4570 0.00000 300 7.5502 0.00000 301 7.5870 0.00000 302 7.7399 0.00000 303 7.7434 0.00000 304 7.7696 0.00000 305 7.7991 0.00000 306 7.8412 0.00000 307 7.8566 0.00000 308 7.9085 0.00000 309 7.9146 0.00000 310 7.9519 0.00000 311 7.9885 0.00000 312 7.9964 0.00000 313 8.0362 0.00000 314 8.0571 0.00000 315 8.0811 0.00000 316 8.0871 0.00000 317 8.1405 0.00000 318 8.1485 0.00000 319 8.1818 0.00000 320 8.2462 0.00000 321 8.2517 0.00000 322 8.2691 0.00000 323 8.4102 0.00000 324 8.4142 0.00000 325 8.4375 0.00000 326 8.4629 0.00000 327 8.4937 0.00000 328 8.5086 0.00000 329 8.5746 0.00000 330 8.5865 0.00000 331 8.6371 0.00000 332 8.6992 0.00000 333 8.7006 0.00000 334 8.7407 0.00000 335 8.7526 0.00000 336 8.7802 0.00000 337 8.7979 0.00000 338 8.8054 0.00000 339 8.8223 0.00000 340 8.8468 0.00000 341 8.9106 0.00000 342 8.9117 0.00000 343 8.9304 0.00000 344 9.0393 0.00000 345 9.0577 0.00000 346 9.0621 0.00000 347 9.0649 0.00000 348 9.1008 0.00000 349 9.1413 0.00000 350 9.2116 0.00000 351 9.2411 0.00000 352 9.2460 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9819 2.00000 2 -27.9819 2.00000 3 -27.6459 2.00000 4 -27.6459 2.00000 5 -27.5489 2.00000 6 -27.5488 2.00000 7 -27.5425 2.00000 8 -27.5424 2.00000 9 -23.4735 2.00000 10 -23.4641 2.00000 11 -23.4052 2.00000 12 -23.4021 2.00000 13 -23.1256 2.00000 14 -23.1201 2.00000 15 -23.0651 2.00000 16 -23.0603 2.00000 17 -20.0033 2.00000 18 -19.9719 2.00000 19 -19.9237 2.00000 20 -19.8821 2.00000 21 -19.7679 2.00000 22 -19.7603 2.00000 23 -19.7190 2.00000 24 -19.7176 2.00000 25 -19.6700 2.00000 26 -19.6550 2.00000 27 -19.6226 2.00000 28 -19.6196 2.00000 29 -19.5548 2.00000 30 -19.5542 2.00000 31 -19.5313 2.00000 32 -19.5312 2.00000 33 -19.5242 2.00000 34 -19.4835 2.00000 35 -19.4790 2.00000 36 -19.4722 2.00000 37 -19.3044 2.00000 38 -19.2747 2.00000 39 -19.2310 2.00000 40 -19.2302 2.00000 41 -19.2179 2.00000 42 -19.2095 2.00000 43 -19.1891 2.00000 44 -19.1888 2.00000 45 -19.1807 2.00000 46 -19.1638 2.00000 47 -19.1139 2.00000 48 -19.1070 2.00000 49 -19.0970 2.00000 50 -19.0576 2.00000 51 -18.9647 2.00000 52 -18.9341 2.00000 53 -18.9277 2.00000 54 -18.9250 2.00000 55 -18.8822 2.00000 56 -18.8682 2.00000 57 -18.8676 2.00000 58 -18.8657 2.00000 59 -18.8198 2.00000 60 -18.7997 2.00000 61 -18.7641 2.00000 62 -18.7409 2.00000 63 -13.4344 2.00000 64 -13.4339 2.00000 65 -12.8756 2.00000 66 -12.8708 2.00000 67 -12.7846 2.00000 68 -12.7838 2.00000 69 -12.7326 2.00000 70 -12.7284 2.00000 71 -11.4958 2.00000 72 -11.4952 2.00000 73 -11.4885 2.00000 74 -11.4866 2.00000 75 -11.4595 2.00000 76 -11.4590 2.00000 77 -11.1838 2.00000 78 -11.1790 2.00000 79 -11.1598 2.00000 80 -11.1545 2.00000 81 -11.1521 2.00000 82 -11.1490 2.00000 83 -11.1303 2.00000 84 -11.1247 2.00000 85 -11.0982 2.00000 86 -11.0944 2.00000 87 -11.0688 2.00000 88 -11.0644 2.00000 89 -11.0449 2.00000 90 -11.0416 2.00000 91 -11.0405 2.00000 92 -11.0390 2.00000 93 -11.0298 2.00000 94 -11.0272 2.00000 95 -9.4435 2.00000 96 -9.2536 2.00000 97 -9.2365 2.00000 98 -9.0933 2.00000 99 -9.0530 2.00000 100 -8.8913 2.00000 101 -8.8848 2.00000 102 -8.7260 2.00000 103 -8.0276 2.00000 104 -7.9567 2.00000 105 -7.9044 2.00000 106 -7.6981 2.00000 107 -7.6931 2.00000 108 -7.6706 2.00000 109 -7.6306 2.00000 110 -7.5959 2.00000 111 -7.5807 2.00000 112 -7.4958 2.00000 113 -7.4826 2.00000 114 -7.4419 2.00000 115 -7.4300 2.00000 116 -7.4120 2.00000 117 -7.3807 2.00000 118 -7.3310 2.00000 119 -7.3010 2.00000 120 -7.2877 2.00000 121 -7.2678 2.00000 122 -7.1842 2.00000 123 -7.1446 2.00000 124 -7.0822 2.00000 125 -7.0365 2.00000 126 -6.9331 2.00000 127 -6.9103 2.00000 128 -6.8968 2.00000 129 -6.7508 2.00000 130 -6.7184 2.00000 131 -6.6856 2.00000 132 -6.6482 2.00000 133 -6.5917 2.00000 134 -6.5828 2.00000 135 -6.5557 2.00000 136 -6.5150 2.00000 137 -6.3997 2.00000 138 -6.3429 2.00000 139 -6.2875 2.00000 140 -6.2784 2.00000 141 -6.2703 2.00000 142 -6.1600 2.00000 143 -6.1354 2.00000 144 -6.1305 2.00000 145 -5.9485 2.00000 146 -5.9293 2.00000 147 -5.7447 2.00000 148 -5.7035 2.00000 149 -5.3524 2.00000 150 -5.2752 2.00000 151 -5.1559 2.00000 152 -5.1299 2.00000 153 -4.9684 2.00000 154 -4.8745 2.00000 155 -4.8192 2.00000 156 -4.8174 2.00000 157 -4.7961 2.00000 158 -4.6576 2.00000 159 -4.6315 2.00000 160 -4.5935 2.00000 161 -4.5652 2.00000 162 -4.5423 2.00000 163 -4.4584 2.00000 164 -4.3591 2.00000 165 -4.3121 2.00000 166 -4.2766 2.00000 167 -4.2295 2.00000 168 -4.2026 2.00000 169 -3.8174 2.00000 170 -3.8052 2.00000 171 -3.7757 2.00000 172 -3.6586 2.00000 173 -3.6076 2.00000 174 -3.5738 2.00000 175 -3.5048 2.00000 176 -3.4667 2.00000 177 -3.4097 2.00000 178 -3.3630 2.00000 179 -3.3577 2.00000 180 -3.3154 2.00000 181 -3.3072 2.00000 182 -3.2669 2.00000 183 -3.2131 2.00000 184 -3.2069 2.00000 185 -3.1936 2.00000 186 -3.1892 2.00000 187 -3.1536 2.00000 188 -3.1483 2.00000 189 -3.1275 2.00000 190 -3.1164 2.00000 191 -3.0760 2.00000 192 -3.0525 2.00000 193 -3.0434 2.00000 194 -2.9753 2.00000 195 -2.9484 2.00000 196 -2.9203 2.00000 197 -2.8964 2.00000 198 -2.8720 2.00000 199 -2.8095 2.00000 200 -2.7751 2.00000 201 -2.7441 2.00000 202 -2.6674 2.00000 203 -2.6309 2.00000 204 -2.6133 2.00000 205 -2.6104 2.00000 206 -2.6023 2.00000 207 -2.5348 2.00000 208 -2.5226 2.00000 209 -2.3997 2.00000 210 -2.3864 2.00000 211 -2.3225 2.00000 212 -2.3017 2.00000 213 -2.2384 2.00000 214 -2.2340 2.00000 215 -2.1996 2.00000 216 -2.1883 2.00000 217 -2.1451 2.00000 218 -2.0286 2.00000 219 -2.0085 2.00000 220 -2.0047 2.00000 221 -1.9646 2.00000 222 -1.9475 2.00000 223 -1.8729 2.00000 224 -1.7849 2.00000 225 -1.7497 2.00000 226 -1.7459 2.00000 227 -1.7389 2.00000 228 -1.7310 2.00000 229 -1.5603 2.00000 230 -1.5543 2.00000 231 -1.5379 2.00000 232 -1.5325 2.00000 233 -1.5130 2.00000 234 -1.4783 2.00000 235 -1.4282 2.00000 236 -1.4047 2.00000 237 -1.3336 2.00000 238 -1.3062 2.00000 239 -1.2735 2.00000 240 -1.2345 2.00000 241 -1.2059 2.00000 242 -1.1936 2.00000 243 -1.1785 2.00000 244 -1.1770 2.00000 245 -1.1464 2.00000 246 -1.1077 2.00000 247 -1.0832 2.00000 248 -1.0671 2.00000 249 -1.0407 2.00000 250 -1.0377 2.00000 251 -1.0040 2.00000 252 -0.9969 2.00000 253 -0.9722 2.00000 254 -0.9492 2.00000 255 -0.9399 2.00000 256 -0.9265 2.00000 257 -0.9138 2.00000 258 -0.9079 2.00000 259 -0.8987 2.00000 260 -0.8921 2.00000 261 -0.8614 2.00000 262 -0.8612 2.00000 263 -0.8473 2.00000 264 -0.8265 2.00000 265 -0.8063 2.00000 266 -0.7971 2.00000 267 -0.7549 2.00000 268 -0.7535 2.00000 269 -0.7371 2.00000 270 -0.7169 2.00000 271 -0.7125 2.00000 272 -0.6543 2.00000 273 -0.6511 2.00000 274 -0.6433 2.00000 275 -0.5694 2.00000 276 -0.5690 2.00000 277 -0.5498 2.00000 278 -0.5356 2.00000 279 -0.3687 2.00000 280 -0.3425 2.00000 281 5.2310 0.00000 282 5.4687 0.00000 283 6.2290 0.00000 284 6.2313 0.00000 285 6.3561 0.00000 286 6.4474 0.00000 287 6.5791 0.00000 288 6.7907 0.00000 289 6.8007 0.00000 290 6.8820 0.00000 291 7.0312 0.00000 292 7.0725 0.00000 293 7.1273 0.00000 294 7.1545 0.00000 295 7.2755 0.00000 296 7.3342 0.00000 297 7.3365 0.00000 298 7.3512 0.00000 299 7.3752 0.00000 300 7.6101 0.00000 301 7.6156 0.00000 302 7.6371 0.00000 303 7.7307 0.00000 304 7.7768 0.00000 305 7.7835 0.00000 306 7.8314 0.00000 307 7.8732 0.00000 308 7.9385 0.00000 309 7.9609 0.00000 310 8.0396 0.00000 311 8.0439 0.00000 312 8.0625 0.00000 313 8.0809 0.00000 314 8.0833 0.00000 315 8.1239 0.00000 316 8.1938 0.00000 317 8.2244 0.00000 318 8.2474 0.00000 319 8.2545 0.00000 320 8.2924 0.00000 321 8.3325 0.00000 322 8.4065 0.00000 323 8.4072 0.00000 324 8.4229 0.00000 325 8.4937 0.00000 326 8.5135 0.00000 327 8.5394 0.00000 328 8.5646 0.00000 329 8.5664 0.00000 330 8.5888 0.00000 331 8.6017 0.00000 332 8.7549 0.00000 333 8.7641 0.00000 334 8.7645 0.00000 335 8.7964 0.00000 336 8.8019 0.00000 337 8.8355 0.00000 338 8.8817 0.00000 339 8.8914 0.00000 340 8.9145 0.00000 341 8.9156 0.00000 342 8.9430 0.00000 343 8.9864 0.00000 344 8.9932 0.00000 345 9.0785 0.00000 346 9.0846 0.00000 347 9.1053 0.00000 348 9.1286 0.00000 349 9.1301 0.00000 350 9.1328 0.00000 351 9.2419 0.00000 352 9.2844 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9819 2.00000 2 -27.9819 2.00000 3 -27.6459 2.00000 4 -27.6459 2.00000 5 -27.5488 2.00000 6 -27.5488 2.00000 7 -27.5425 2.00000 8 -27.5425 2.00000 9 -23.4728 2.00000 10 -23.4649 2.00000 11 -23.4061 2.00000 12 -23.4012 2.00000 13 -23.1261 2.00000 14 -23.1196 2.00000 15 -23.0646 2.00000 16 -23.0609 2.00000 17 -20.0032 2.00000 18 -19.9722 2.00000 19 -19.9237 2.00000 20 -19.8827 2.00000 21 -19.7656 2.00000 22 -19.7592 2.00000 23 -19.7207 2.00000 24 -19.7199 2.00000 25 -19.6684 2.00000 26 -19.6556 2.00000 27 -19.6231 2.00000 28 -19.6214 2.00000 29 -19.5568 2.00000 30 -19.5516 2.00000 31 -19.5334 2.00000 32 -19.5316 2.00000 33 -19.5209 2.00000 34 -19.4885 2.00000 35 -19.4758 2.00000 36 -19.4714 2.00000 37 -19.3008 2.00000 38 -19.2781 2.00000 39 -19.2350 2.00000 40 -19.2255 2.00000 41 -19.2199 2.00000 42 -19.2105 2.00000 43 -19.1921 2.00000 44 -19.1865 2.00000 45 -19.1795 2.00000 46 -19.1653 2.00000 47 -19.1122 2.00000 48 -19.1086 2.00000 49 -19.0884 2.00000 50 -19.0635 2.00000 51 -18.9662 2.00000 52 -18.9342 2.00000 53 -18.9267 2.00000 54 -18.9253 2.00000 55 -18.8829 2.00000 56 -18.8689 2.00000 57 -18.8671 2.00000 58 -18.8646 2.00000 59 -18.8199 2.00000 60 -18.7999 2.00000 61 -18.7642 2.00000 62 -18.7410 2.00000 63 -13.4343 2.00000 64 -13.4340 2.00000 65 -12.8735 2.00000 66 -12.8731 2.00000 67 -12.7846 2.00000 68 -12.7839 2.00000 69 -12.7304 2.00000 70 -12.7303 2.00000 71 -11.4958 2.00000 72 -11.4955 2.00000 73 -11.4879 2.00000 74 -11.4871 2.00000 75 -11.4594 2.00000 76 -11.4591 2.00000 77 -11.1818 2.00000 78 -11.1817 2.00000 79 -11.1594 2.00000 80 -11.1590 2.00000 81 -11.1478 2.00000 82 -11.1476 2.00000 83 -11.1287 2.00000 84 -11.1285 2.00000 85 -11.0960 2.00000 86 -11.0959 2.00000 87 -11.0666 2.00000 88 -11.0665 2.00000 89 -11.0434 2.00000 90 -11.0431 2.00000 91 -11.0400 2.00000 92 -11.0399 2.00000 93 -11.0285 2.00000 94 -11.0283 2.00000 95 -9.4442 2.00000 96 -9.2525 2.00000 97 -9.2340 2.00000 98 -9.0868 2.00000 99 -9.0554 2.00000 100 -8.9015 2.00000 101 -8.8858 2.00000 102 -8.7217 2.00000 103 -8.0262 2.00000 104 -7.9593 2.00000 105 -7.9023 2.00000 106 -7.7023 2.00000 107 -7.7014 2.00000 108 -7.6508 2.00000 109 -7.6341 2.00000 110 -7.5950 2.00000 111 -7.5616 2.00000 112 -7.5546 2.00000 113 -7.4962 2.00000 114 -7.4293 2.00000 115 -7.4075 2.00000 116 -7.3827 2.00000 117 -7.3689 2.00000 118 -7.3544 2.00000 119 -7.2908 2.00000 120 -7.2740 2.00000 121 -7.2696 2.00000 122 -7.1903 2.00000 123 -7.1583 2.00000 124 -7.0821 2.00000 125 -7.0538 2.00000 126 -6.9245 2.00000 127 -6.8981 2.00000 128 -6.8917 2.00000 129 -6.7604 2.00000 130 -6.7349 2.00000 131 -6.6899 2.00000 132 -6.6738 2.00000 133 -6.5779 2.00000 134 -6.5537 2.00000 135 -6.5511 2.00000 136 -6.5438 2.00000 137 -6.3824 2.00000 138 -6.3065 2.00000 139 -6.3041 2.00000 140 -6.2935 2.00000 141 -6.2669 2.00000 142 -6.1519 2.00000 143 -6.1471 2.00000 144 -6.1352 2.00000 145 -5.9431 2.00000 146 -5.9329 2.00000 147 -5.7327 2.00000 148 -5.7166 2.00000 149 -5.3266 2.00000 150 -5.2854 2.00000 151 -5.1586 2.00000 152 -5.1537 2.00000 153 -4.9234 2.00000 154 -4.9210 2.00000 155 -4.8304 2.00000 156 -4.7970 2.00000 157 -4.7489 2.00000 158 -4.7211 2.00000 159 -4.5978 2.00000 160 -4.5796 2.00000 161 -4.5775 2.00000 162 -4.5514 2.00000 163 -4.4214 2.00000 164 -4.4115 2.00000 165 -4.3118 2.00000 166 -4.2831 2.00000 167 -4.2341 2.00000 168 -4.1973 2.00000 169 -3.8233 2.00000 170 -3.8088 2.00000 171 -3.7675 2.00000 172 -3.6448 2.00000 173 -3.5958 2.00000 174 -3.5951 2.00000 175 -3.5159 2.00000 176 -3.4516 2.00000 177 -3.3900 2.00000 178 -3.3535 2.00000 179 -3.3527 2.00000 180 -3.3433 2.00000 181 -3.3231 2.00000 182 -3.2522 2.00000 183 -3.2307 2.00000 184 -3.2164 2.00000 185 -3.1961 2.00000 186 -3.1794 2.00000 187 -3.1670 2.00000 188 -3.1314 2.00000 189 -3.1180 2.00000 190 -3.1036 2.00000 191 -3.0748 2.00000 192 -3.0588 2.00000 193 -3.0422 2.00000 194 -2.9561 2.00000 195 -2.9422 2.00000 196 -2.9225 2.00000 197 -2.8812 2.00000 198 -2.8643 2.00000 199 -2.7865 2.00000 200 -2.7804 2.00000 201 -2.7430 2.00000 202 -2.7356 2.00000 203 -2.6339 2.00000 204 -2.6298 2.00000 205 -2.6058 2.00000 206 -2.5814 2.00000 207 -2.5377 2.00000 208 -2.5300 2.00000 209 -2.3929 2.00000 210 -2.3609 2.00000 211 -2.3185 2.00000 212 -2.2980 2.00000 213 -2.2516 2.00000 214 -2.2431 2.00000 215 -2.1857 2.00000 216 -2.1759 2.00000 217 -2.1651 2.00000 218 -2.0448 2.00000 219 -2.0385 2.00000 220 -1.9687 2.00000 221 -1.9600 2.00000 222 -1.9523 2.00000 223 -1.8800 2.00000 224 -1.7802 2.00000 225 -1.7619 2.00000 226 -1.7535 2.00000 227 -1.7445 2.00000 228 -1.7327 2.00000 229 -1.5649 2.00000 230 -1.5463 2.00000 231 -1.5400 2.00000 232 -1.5322 2.00000 233 -1.4874 2.00000 234 -1.4747 2.00000 235 -1.4327 2.00000 236 -1.3972 2.00000 237 -1.3369 2.00000 238 -1.3180 2.00000 239 -1.2721 2.00000 240 -1.2289 2.00000 241 -1.2088 2.00000 242 -1.1931 2.00000 243 -1.1813 2.00000 244 -1.1772 2.00000 245 -1.1282 2.00000 246 -1.1257 2.00000 247 -1.0940 2.00000 248 -1.0524 2.00000 249 -1.0477 2.00000 250 -1.0253 2.00000 251 -1.0004 2.00000 252 -0.9951 2.00000 253 -0.9887 2.00000 254 -0.9849 2.00000 255 -0.9483 2.00000 256 -0.9335 2.00000 257 -0.9049 2.00000 258 -0.8940 2.00000 259 -0.8922 2.00000 260 -0.8789 2.00000 261 -0.8581 2.00000 262 -0.8387 2.00000 263 -0.8188 2.00000 264 -0.8176 2.00000 265 -0.8014 2.00000 266 -0.7931 2.00000 267 -0.7899 2.00000 268 -0.7652 2.00000 269 -0.7258 2.00000 270 -0.7198 2.00000 271 -0.7042 2.00000 272 -0.6793 2.00000 273 -0.6491 2.00000 274 -0.6456 2.00000 275 -0.6003 2.00000 276 -0.5748 2.00000 277 -0.5592 2.00000 278 -0.4832 2.00000 279 -0.3694 2.00000 280 -0.3603 2.00000 281 5.4007 0.00000 282 5.7000 0.00000 283 5.8042 0.00000 284 5.8825 0.00000 285 6.4095 0.00000 286 6.4826 0.00000 287 6.6259 0.00000 288 6.7566 0.00000 289 6.7633 0.00000 290 6.9107 0.00000 291 7.0964 0.00000 292 7.1018 0.00000 293 7.1830 0.00000 294 7.2779 0.00000 295 7.3146 0.00000 296 7.3717 0.00000 297 7.3768 0.00000 298 7.4644 0.00000 299 7.5183 0.00000 300 7.5216 0.00000 301 7.5963 0.00000 302 7.6447 0.00000 303 7.6580 0.00000 304 7.7977 0.00000 305 7.8274 0.00000 306 7.8401 0.00000 307 7.8924 0.00000 308 7.9219 0.00000 309 7.9228 0.00000 310 7.9620 0.00000 311 8.0334 0.00000 312 8.0429 0.00000 313 8.0697 0.00000 314 8.1137 0.00000 315 8.1314 0.00000 316 8.1724 0.00000 317 8.2053 0.00000 318 8.2172 0.00000 319 8.2581 0.00000 320 8.2632 0.00000 321 8.3749 0.00000 322 8.3804 0.00000 323 8.4100 0.00000 324 8.4301 0.00000 325 8.4771 0.00000 326 8.4799 0.00000 327 8.5129 0.00000 328 8.5316 0.00000 329 8.5545 0.00000 330 8.5811 0.00000 331 8.6411 0.00000 332 8.6422 0.00000 333 8.6755 0.00000 334 8.7174 0.00000 335 8.7695 0.00000 336 8.8006 0.00000 337 8.8172 0.00000 338 8.8193 0.00000 339 8.8593 0.00000 340 8.9292 0.00000 341 8.9474 0.00000 342 8.9968 0.00000 343 9.0482 0.00000 344 9.0556 0.00000 345 9.1005 0.00000 346 9.1091 0.00000 347 9.1585 0.00000 348 9.1596 0.00000 349 9.1722 0.00000 350 9.1933 0.00000 351 9.1958 0.00000 352 9.2849 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9819 2.00000 2 -27.9819 2.00000 3 -27.6459 2.00000 4 -27.6459 2.00000 5 -27.5489 2.00000 6 -27.5488 2.00000 7 -27.5425 2.00000 8 -27.5424 2.00000 9 -23.4719 2.00000 10 -23.4657 2.00000 11 -23.4070 2.00000 12 -23.4004 2.00000 13 -23.1267 2.00000 14 -23.1190 2.00000 15 -23.0641 2.00000 16 -23.0615 2.00000 17 -20.0038 2.00000 18 -19.9715 2.00000 19 -19.9241 2.00000 20 -19.8820 2.00000 21 -19.7634 2.00000 22 -19.7600 2.00000 23 -19.7242 2.00000 24 -19.7198 2.00000 25 -19.6654 2.00000 26 -19.6560 2.00000 27 -19.6233 2.00000 28 -19.6227 2.00000 29 -19.5566 2.00000 30 -19.5522 2.00000 31 -19.5370 2.00000 32 -19.5271 2.00000 33 -19.5202 2.00000 34 -19.4924 2.00000 35 -19.4758 2.00000 36 -19.4688 2.00000 37 -19.2966 2.00000 38 -19.2805 2.00000 39 -19.2413 2.00000 40 -19.2221 2.00000 41 -19.2198 2.00000 42 -19.2112 2.00000 43 -19.1950 2.00000 44 -19.1819 2.00000 45 -19.1800 2.00000 46 -19.1676 2.00000 47 -19.1159 2.00000 48 -19.0988 2.00000 49 -19.0855 2.00000 50 -19.0692 2.00000 51 -18.9656 2.00000 52 -18.9343 2.00000 53 -18.9277 2.00000 54 -18.9258 2.00000 55 -18.8836 2.00000 56 -18.8697 2.00000 57 -18.8657 2.00000 58 -18.8641 2.00000 59 -18.8197 2.00000 60 -18.8000 2.00000 61 -18.7643 2.00000 62 -18.7411 2.00000 63 -13.4348 2.00000 64 -13.4336 2.00000 65 -12.8753 2.00000 66 -12.8712 2.00000 67 -12.7853 2.00000 68 -12.7829 2.00000 69 -12.7326 2.00000 70 -12.7282 2.00000 71 -11.4958 2.00000 72 -11.4956 2.00000 73 -11.4893 2.00000 74 -11.4858 2.00000 75 -11.4593 2.00000 76 -11.4592 2.00000 77 -11.1837 2.00000 78 -11.1792 2.00000 79 -11.1595 2.00000 80 -11.1553 2.00000 81 -11.1527 2.00000 82 -11.1485 2.00000 83 -11.1312 2.00000 84 -11.1240 2.00000 85 -11.0978 2.00000 86 -11.0954 2.00000 87 -11.0691 2.00000 88 -11.0639 2.00000 89 -11.0451 2.00000 90 -11.0412 2.00000 91 -11.0411 2.00000 92 -11.0388 2.00000 93 -11.0298 2.00000 94 -11.0271 2.00000 95 -9.4447 2.00000 96 -9.2501 2.00000 97 -9.2312 2.00000 98 -9.0776 2.00000 99 -9.0630 2.00000 100 -8.9033 2.00000 101 -8.8944 2.00000 102 -8.7168 2.00000 103 -8.0287 2.00000 104 -7.9564 2.00000 105 -7.9010 2.00000 106 -7.7193 2.00000 107 -7.6857 2.00000 108 -7.6612 2.00000 109 -7.6314 2.00000 110 -7.6002 2.00000 111 -7.5878 2.00000 112 -7.4963 2.00000 113 -7.4917 2.00000 114 -7.4342 2.00000 115 -7.4299 2.00000 116 -7.3949 2.00000 117 -7.3756 2.00000 118 -7.3132 2.00000 119 -7.2819 2.00000 120 -7.2799 2.00000 121 -7.2752 2.00000 122 -7.1856 2.00000 123 -7.1796 2.00000 124 -7.1012 2.00000 125 -7.0342 2.00000 126 -6.9140 2.00000 127 -6.8933 2.00000 128 -6.8821 2.00000 129 -6.7822 2.00000 130 -6.7580 2.00000 131 -6.6768 2.00000 132 -6.6351 2.00000 133 -6.6204 2.00000 134 -6.6197 2.00000 135 -6.5240 2.00000 136 -6.5047 2.00000 137 -6.3651 2.00000 138 -6.3075 2.00000 139 -6.3059 2.00000 140 -6.2924 2.00000 141 -6.2656 2.00000 142 -6.1774 2.00000 143 -6.1344 2.00000 144 -6.1286 2.00000 145 -5.9585 2.00000 146 -5.9135 2.00000 147 -5.7320 2.00000 148 -5.7241 2.00000 149 -5.3372 2.00000 150 -5.2281 2.00000 151 -5.1998 2.00000 152 -5.1500 2.00000 153 -4.9446 2.00000 154 -4.9145 2.00000 155 -4.8308 2.00000 156 -4.8006 2.00000 157 -4.7816 2.00000 158 -4.6540 2.00000 159 -4.6152 2.00000 160 -4.5749 2.00000 161 -4.5667 2.00000 162 -4.5572 2.00000 163 -4.4619 2.00000 164 -4.3988 2.00000 165 -4.3063 2.00000 166 -4.2915 2.00000 167 -4.2279 2.00000 168 -4.2040 2.00000 169 -3.8159 2.00000 170 -3.8082 2.00000 171 -3.7810 2.00000 172 -3.6399 2.00000 173 -3.6193 2.00000 174 -3.5724 2.00000 175 -3.4878 2.00000 176 -3.4420 2.00000 177 -3.3853 2.00000 178 -3.3787 2.00000 179 -3.3474 2.00000 180 -3.3379 2.00000 181 -3.3174 2.00000 182 -3.2762 2.00000 183 -3.2360 2.00000 184 -3.2142 2.00000 185 -3.1781 2.00000 186 -3.1704 2.00000 187 -3.1621 2.00000 188 -3.1246 2.00000 189 -3.1153 2.00000 190 -3.1000 2.00000 191 -3.0880 2.00000 192 -3.0534 2.00000 193 -3.0393 2.00000 194 -2.9844 2.00000 195 -2.9559 2.00000 196 -2.9439 2.00000 197 -2.8772 2.00000 198 -2.8350 2.00000 199 -2.7984 2.00000 200 -2.7678 2.00000 201 -2.7350 2.00000 202 -2.7224 2.00000 203 -2.6375 2.00000 204 -2.6296 2.00000 205 -2.6132 2.00000 206 -2.5689 2.00000 207 -2.5333 2.00000 208 -2.5217 2.00000 209 -2.4301 2.00000 210 -2.3473 2.00000 211 -2.3101 2.00000 212 -2.2944 2.00000 213 -2.2641 2.00000 214 -2.2389 2.00000 215 -2.1940 2.00000 216 -2.1658 2.00000 217 -2.1620 2.00000 218 -2.0579 2.00000 219 -1.9992 2.00000 220 -1.9963 2.00000 221 -1.9655 2.00000 222 -1.9638 2.00000 223 -1.8832 2.00000 224 -1.7825 2.00000 225 -1.7747 2.00000 226 -1.7555 2.00000 227 -1.7459 2.00000 228 -1.7333 2.00000 229 -1.5614 2.00000 230 -1.5453 2.00000 231 -1.5370 2.00000 232 -1.5309 2.00000 233 -1.4758 2.00000 234 -1.4716 2.00000 235 -1.4237 2.00000 236 -1.3940 2.00000 237 -1.3397 2.00000 238 -1.3065 2.00000 239 -1.2639 2.00000 240 -1.2618 2.00000 241 -1.2202 2.00000 242 -1.2127 2.00000 243 -1.1838 2.00000 244 -1.1785 2.00000 245 -1.1513 2.00000 246 -1.1292 2.00000 247 -1.0734 2.00000 248 -1.0620 2.00000 249 -1.0431 2.00000 250 -1.0151 2.00000 251 -1.0045 2.00000 252 -0.9969 2.00000 253 -0.9531 2.00000 254 -0.9523 2.00000 255 -0.9239 2.00000 256 -0.9199 2.00000 257 -0.9172 2.00000 258 -0.9161 2.00000 259 -0.8943 2.00000 260 -0.8659 2.00000 261 -0.8647 2.00000 262 -0.8559 2.00000 263 -0.8555 2.00000 264 -0.8238 2.00000 265 -0.8160 2.00000 266 -0.7846 2.00000 267 -0.7592 2.00000 268 -0.7424 2.00000 269 -0.7249 2.00000 270 -0.7234 2.00000 271 -0.7042 2.00000 272 -0.6792 2.00000 273 -0.6502 2.00000 274 -0.6469 2.00000 275 -0.6179 2.00000 276 -0.5915 2.00000 277 -0.5515 2.00000 278 -0.4891 2.00000 279 -0.3587 2.00000 280 -0.3584 2.00000 281 5.4867 0.00000 282 5.7242 0.00000 283 5.9552 0.00000 284 5.9980 0.00000 285 6.0582 0.00000 286 6.2274 0.00000 287 6.3675 0.00000 288 6.7199 0.00000 289 7.0033 0.00000 290 7.0153 0.00000 291 7.1690 0.00000 292 7.2201 0.00000 293 7.2424 0.00000 294 7.3004 0.00000 295 7.3393 0.00000 296 7.3881 0.00000 297 7.4027 0.00000 298 7.4062 0.00000 299 7.4589 0.00000 300 7.5870 0.00000 301 7.6189 0.00000 302 7.6673 0.00000 303 7.7695 0.00000 304 7.7760 0.00000 305 7.7900 0.00000 306 7.8535 0.00000 307 7.8928 0.00000 308 7.9029 0.00000 309 7.9083 0.00000 310 7.9923 0.00000 311 8.0149 0.00000 312 8.0620 0.00000 313 8.0817 0.00000 314 8.1343 0.00000 315 8.1353 0.00000 316 8.1537 0.00000 317 8.1634 0.00000 318 8.2301 0.00000 319 8.2377 0.00000 320 8.2777 0.00000 321 8.3052 0.00000 322 8.3404 0.00000 323 8.3834 0.00000 324 8.3878 0.00000 325 8.4212 0.00000 326 8.4412 0.00000 327 8.4686 0.00000 328 8.5570 0.00000 329 8.5776 0.00000 330 8.6097 0.00000 331 8.6237 0.00000 332 8.6684 0.00000 333 8.7184 0.00000 334 8.7701 0.00000 335 8.7787 0.00000 336 8.8025 0.00000 337 8.8049 0.00000 338 8.8617 0.00000 339 8.8781 0.00000 340 8.8956 0.00000 341 8.9167 0.00000 342 8.9228 0.00000 343 8.9426 0.00000 344 9.0591 0.00000 345 9.0604 0.00000 346 9.1168 0.00000 347 9.1842 0.00000 348 9.2140 0.00000 349 9.2295 0.00000 350 9.2388 0.00000 351 9.2671 0.00000 352 9.2720 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.153 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.153 -2.162 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.724 0.000 0.000 -16.479 0.000 0.000 -0.001 -0.001 0.000 -16.727 0.001 0.000 -16.482 0.001 -0.001 -0.001 0.000 0.001 -16.726 0.000 0.001 -16.480 0.000 0.000 -16.479 0.000 0.000 -16.229 0.000 0.000 -0.001 -0.001 0.000 -16.482 0.001 0.000 -16.232 0.001 -0.001 -0.001 0.000 0.001 -16.480 0.000 0.001 -16.231 0.000 0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.224 0.000 0.085 0.013 0.000 -0.074 0.000 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.404 0.000 0.000 -1.375 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.017 0.085 0.000 3.235 0.003 0.000 -1.242 0.006 0.000 0.000 0.033 -0.014 -0.005 -0.025 0.013 0.000 0.003 3.334 0.000 0.006 -1.324 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.375 0.000 0.000 1.357 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.074 0.000 -1.242 0.006 0.000 1.258 -0.016 0.000 0.000 -0.027 0.014 0.004 0.025 0.000 0.000 0.006 -1.324 0.000 -0.016 1.323 0.000 0.000 0.014 0.008 0.012 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.012 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998470 Edisp (eV): -12.71903 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.99873 1160.99873 1160.99873 Ewald -5427.13331 -8336.82615 -7295.62152 0.00000 -0.00000 408.73301 Hartree 5823.56138 3870.04694 4331.71738 0.00000 0.00000 272.24344 E(xc) -2509.72139 -2514.30049 -2510.96266 0.00015 0.00002 1.26906 Local -8685.18945 -4033.70950 -5331.91619 0.00179 0.00000 -657.19920 n-local -688.15542 -696.74973 -688.33522 -0.01439 -0.00022 -1.85804 augment 157.12321 170.47699 156.22604 -0.00191 0.00016 -0.66705 Kinetic 10182.23088 10395.21321 10191.58674 0.06243 0.00107 -22.62646 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83750 -14.93026 -13.59636 -0.00000 0.00000 0.34728 ------------------------------------------------------------------------------------- Total -0.12288 0.21974 0.09693 0.00000 0.00000 0.24202 in kB -0.13237 0.23672 0.10442 0.00000 0.00000 0.26071 external pressure = 0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.28 direct lattice vectors reciprocal lattice vectors 19.737602960 0.000000000 -0.109750050 0.050690568 -0.062537888 0.004649644 9.868801480 7.995153237 -0.054875025 0.000000000 0.125075777 0.000000000 -0.864940672 0.000000000 9.429610779 0.000589981 0.000000000 0.106103032 length of vectors 19.737908087 12.701131020 9.469196471 0.080635850 0.125075777 0.106104673 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.128E-04 0.490E+02 0.127E+03 0.246E-10 -.496E+02 0.562E+00 -.271E-19 0.494E+00 0.441E-02 -.180E-06 0.476E-02 0.127E+03 -.128E-04 -.490E+02 -.127E+03 -.162E-10 0.496E+02 -.562E+00 0.271E-19 -.494E+00 -.441E-02 0.180E-06 -.476E-02 -.133E+03 0.544E-06 0.592E+02 0.133E+03 0.171E-10 -.594E+02 0.662E+00 0.000E+00 0.177E+00 -.287E-03 -.222E-07 -.737E-03 0.133E+03 -.544E-06 -.592E+02 -.133E+03 -.266E-11 0.594E+02 -.662E+00 0.000E+00 -.177E+00 0.287E-03 0.223E-07 0.737E-03 -.349E+02 -.763E+02 -.647E+02 0.343E+02 0.757E+02 0.653E+02 0.477E+00 0.586E+00 -.441E+00 0.358E-02 0.117E-02 -.494E-02 0.349E+02 -.763E+02 0.647E+02 -.343E+02 0.757E+02 -.653E+02 -.477E+00 0.586E+00 0.441E+00 -.358E-02 0.117E-02 0.494E-02 0.349E+02 0.763E+02 0.647E+02 -.343E+02 -.757E+02 -.653E+02 -.477E+00 -.586E+00 0.441E+00 -.358E-02 -.117E-02 0.494E-02 -.349E+02 0.763E+02 -.647E+02 0.343E+02 -.757E+02 0.653E+02 0.477E+00 -.586E+00 -.441E+00 0.358E-02 -.117E-02 -.494E-02 -.691E-12 -.239E-14 -.216E-11 0.419E-12 -.261E-11 -.650E-12 -.505E-28 0.000E+00 0.404E-27 0.380E-12 0.956E-12 0.111E-11 -.428E-14 0.128E-12 0.199E-13 -.178E-11 -.736E-11 0.250E-11 -.379E-28 0.000E+00 0.101E-27 -.131E-11 0.115E-12 0.862E-12 -.437E-13 -.317E-13 -.368E-13 -.110E-11 -.475E-12 -.343E-12 -.252E-28 0.000E+00 0.000E+00 0.610E-12 0.109E-11 0.192E-11 -.514E-12 -.393E-12 0.187E-11 -.480E-11 -.104E-11 -.501E-13 0.000E+00 0.000E+00 0.000E+00 -.164E-11 -.124E-11 -.209E-11 -.156E+01 0.127E+01 0.295E+01 0.151E+01 -.112E+01 -.336E+01 0.583E-01 -.131E+00 0.400E+00 -.179E-03 -.760E-03 0.122E-02 0.156E+01 0.127E+01 -.295E+01 -.151E+01 -.112E+01 0.336E+01 -.583E-01 -.131E+00 -.400E+00 0.179E-03 -.760E-03 -.122E-02 0.156E+01 -.127E+01 -.295E+01 -.151E+01 0.112E+01 0.336E+01 -.583E-01 0.131E+00 -.400E+00 0.179E-03 0.760E-03 -.122E-02 -.156E+01 -.127E+01 0.295E+01 0.151E+01 0.112E+01 -.336E+01 0.583E-01 0.131E+00 0.400E+00 -.179E-03 0.760E-03 0.122E-02 -.548E+02 -.430E+00 -.331E+01 0.538E+02 -.131E+01 0.406E+01 0.102E+01 0.178E+01 -.754E+00 0.303E-02 -.728E-03 0.633E-03 0.548E+02 -.430E+00 0.331E+01 -.538E+02 -.131E+01 -.406E+01 -.102E+01 0.178E+01 0.754E+00 -.303E-02 -.728E-03 -.633E-03 0.548E+02 0.430E+00 0.331E+01 -.538E+02 0.131E+01 -.406E+01 -.102E+01 -.178E+01 0.754E+00 -.303E-02 0.728E-03 -.633E-03 -.548E+02 0.430E+00 -.331E+01 0.538E+02 0.131E+01 0.406E+01 0.102E+01 -.178E+01 -.754E+00 0.303E-02 0.728E-03 0.633E-03 0.487E+02 0.216E+01 0.104E+02 -.512E+02 -.933E+00 -.103E+02 0.239E+01 -.123E+01 -.142E+00 -.285E-02 -.200E-02 -.385E-03 -.487E+02 0.216E+01 -.104E+02 0.512E+02 -.933E+00 0.103E+02 -.239E+01 -.123E+01 0.142E+00 0.285E-02 -.200E-02 0.385E-03 -.487E+02 -.216E+01 -.104E+02 0.512E+02 0.933E+00 0.103E+02 -.239E+01 0.123E+01 0.142E+00 0.285E-02 0.200E-02 0.385E-03 0.487E+02 -.216E+01 0.104E+02 -.512E+02 0.933E+00 -.103E+02 0.239E+01 0.123E+01 -.142E+00 -.285E-02 0.200E-02 -.385E-03 0.125E+02 -.644E-05 -.543E+02 -.129E+02 -.277E-12 0.545E+02 0.408E+00 0.000E+00 -.214E+00 0.887E-03 0.181E-06 -.164E-02 -.125E+02 0.644E-05 0.543E+02 0.129E+02 0.276E-11 -.545E+02 -.408E+00 0.000E+00 0.214E+00 -.887E-03 -.181E-06 0.164E-02 0.323E+02 -.140E-05 0.733E+02 -.328E+02 -.924E-12 -.738E+02 0.598E+00 -.542E-19 0.571E+00 0.199E-02 0.288E-06 -.645E-02 -.323E+02 0.140E-05 -.733E+02 0.328E+02 0.304E-11 0.738E+02 -.598E+00 0.542E-19 -.571E+00 -.199E-02 -.288E-06 0.645E-02 0.190E+02 -.784E+02 0.296E+02 -.192E+02 0.786E+02 -.300E+02 0.294E+00 -.133E+00 0.316E+00 0.452E-02 -.267E-02 0.652E-02 -.190E+02 -.784E+02 -.296E+02 0.192E+02 0.786E+02 0.300E+02 -.294E+00 -.133E+00 -.316E+00 -.453E-02 -.267E-02 -.652E-02 -.190E+02 0.784E+02 -.296E+02 0.192E+02 -.786E+02 0.300E+02 -.294E+00 0.133E+00 -.316E+00 -.452E-02 0.267E-02 -.652E-02 0.190E+02 0.784E+02 0.296E+02 -.192E+02 -.786E+02 -.300E+02 0.294E+00 0.133E+00 0.316E+00 0.453E-02 0.267E-02 0.652E-02 0.251E+02 -.218E+03 0.967E+02 -.352E+02 0.253E+03 -.116E+03 0.101E+02 -.357E+02 0.196E+02 0.186E-02 -.528E-02 -.120E-02 -.251E+02 -.218E+03 -.967E+02 0.352E+02 0.253E+03 0.116E+03 -.101E+02 -.357E+02 -.196E+02 -.186E-02 -.528E-02 0.120E-02 -.251E+02 0.218E+03 -.967E+02 0.352E+02 -.253E+03 0.116E+03 -.101E+02 0.357E+02 -.196E+02 -.186E-02 0.528E-02 0.120E-02 0.251E+02 0.218E+03 0.967E+02 -.352E+02 -.253E+03 -.116E+03 0.101E+02 0.357E+02 0.196E+02 0.186E-02 0.528E-02 -.120E-02 0.679E+01 0.225E+03 0.113E+03 -.154E+02 -.262E+03 -.135E+03 0.860E+01 0.362E+02 0.219E+02 0.668E-02 -.520E-02 0.555E-02 -.679E+01 0.225E+03 -.113E+03 0.154E+02 -.262E+03 0.135E+03 -.860E+01 0.362E+02 -.219E+02 -.668E-02 -.520E-02 -.555E-02 -.679E+01 -.225E+03 -.113E+03 0.154E+02 0.262E+03 0.135E+03 -.860E+01 -.362E+02 -.219E+02 -.668E-02 0.520E-02 -.555E-02 0.679E+01 -.225E+03 0.113E+03 -.154E+02 0.262E+03 -.135E+03 0.860E+01 -.362E+02 0.219E+02 0.668E-02 0.520E-02 0.555E-02 0.355E+02 0.425E+01 -.234E+03 -.499E+02 -.515E+01 0.276E+03 0.144E+02 0.886E+00 -.415E+02 0.325E-02 -.769E-03 -.200E-02 -.355E+02 0.425E+01 0.234E+03 0.499E+02 -.515E+01 -.276E+03 -.144E+02 0.886E+00 0.415E+02 -.325E-02 -.769E-03 0.200E-02 -.355E+02 -.425E+01 0.234E+03 0.499E+02 0.515E+01 -.276E+03 -.144E+02 -.886E+00 0.415E+02 -.325E-02 0.769E-03 0.200E-02 0.355E+02 -.425E+01 -.234E+03 -.499E+02 0.515E+01 0.276E+03 0.144E+02 -.886E+00 -.415E+02 0.325E-02 0.769E-03 -.200E-02 -.114E+02 -.201E+03 0.106E+03 0.299E+01 0.235E+03 -.123E+03 0.849E+01 -.339E+02 0.176E+02 0.390E-02 -.113E-02 0.538E-02 0.114E+02 -.201E+03 -.106E+03 -.299E+01 0.235E+03 0.123E+03 -.849E+01 -.339E+02 -.176E+02 -.390E-02 -.113E-02 -.538E-02 0.114E+02 0.201E+03 -.106E+03 -.299E+01 -.235E+03 0.123E+03 -.849E+01 0.339E+02 -.176E+02 -.390E-02 0.113E-02 -.538E-02 -.114E+02 0.201E+03 0.106E+03 0.299E+01 -.235E+03 -.123E+03 0.849E+01 0.339E+02 0.176E+02 0.390E-02 0.113E-02 0.538E-02 0.141E+02 0.195E+03 0.108E+03 -.249E+02 -.228E+03 -.126E+03 0.108E+02 0.324E+02 0.177E+02 0.322E-02 -.115E-02 -.504E-02 -.141E+02 0.195E+03 -.108E+03 0.249E+02 -.228E+03 0.126E+03 -.108E+02 0.324E+02 -.177E+02 -.322E-02 -.115E-02 0.504E-02 -.141E+02 -.195E+03 -.108E+03 0.249E+02 0.228E+03 0.126E+03 -.108E+02 -.324E+02 -.177E+02 -.322E-02 0.115E-02 0.504E-02 0.141E+02 -.195E+03 0.108E+03 -.249E+02 0.228E+03 -.126E+03 0.108E+02 -.324E+02 0.177E+02 0.322E-02 0.115E-02 -.504E-02 0.287E+02 -.252E+01 -.219E+03 -.413E+02 0.335E+01 0.258E+03 0.126E+02 -.814E+00 -.389E+02 0.522E-02 -.848E-03 0.171E-02 -.287E+02 -.252E+01 0.219E+03 0.413E+02 0.335E+01 -.258E+03 -.126E+02 -.814E+00 0.389E+02 -.522E-02 -.848E-03 -.171E-02 -.287E+02 0.252E+01 0.219E+03 0.413E+02 -.335E+01 -.258E+03 -.126E+02 0.814E+00 0.389E+02 -.522E-02 0.848E-03 -.171E-02 0.287E+02 0.252E+01 -.219E+03 -.413E+02 -.335E+01 0.258E+03 0.126E+02 0.814E+00 -.389E+02 0.522E-02 0.848E-03 0.171E-02 -.246E+03 -.494E+02 -.112E+02 0.286E+03 0.559E+02 0.152E+02 -.405E+02 -.657E+01 -.393E+01 0.942E-02 0.163E-02 0.169E-03 0.246E+03 -.494E+02 0.112E+02 -.286E+03 0.559E+02 -.152E+02 0.405E+02 -.657E+01 0.393E+01 -.942E-02 0.164E-02 -.169E-03 0.246E+03 0.494E+02 0.112E+02 -.286E+03 -.559E+02 -.152E+02 0.405E+02 0.657E+01 0.393E+01 -.942E-02 -.163E-02 -.169E-03 -.246E+03 0.494E+02 -.112E+02 0.286E+03 -.559E+02 0.152E+02 -.405E+02 0.657E+01 -.393E+01 0.942E-02 -.164E-02 0.169E-03 -.272E+03 0.179E+02 -.955E+00 0.319E+03 -.193E+02 0.178E+01 -.471E+02 0.145E+01 -.863E+00 0.493E-02 -.429E-02 0.255E-02 0.272E+03 0.179E+02 0.955E+00 -.319E+03 -.193E+02 -.178E+01 0.471E+02 0.145E+01 0.863E+00 -.493E-02 -.429E-02 -.255E-02 0.272E+03 -.179E+02 0.955E+00 -.319E+03 0.193E+02 -.178E+01 0.471E+02 -.145E+01 0.863E+00 -.493E-02 0.429E-02 -.255E-02 -.272E+03 -.179E+02 -.955E+00 0.319E+03 0.193E+02 0.178E+01 -.471E+02 -.145E+01 -.863E+00 0.493E-02 0.429E-02 0.255E-02 -.784E+01 -.203E-05 -.116E+03 -.602E+01 -.139E-11 0.832E+02 0.139E+02 0.000E+00 0.327E+02 0.697E-02 -.128E-06 -.681E-02 0.784E+01 0.203E-05 0.116E+03 0.602E+01 -.483E-11 -.832E+02 -.139E+02 0.000E+00 -.327E+02 -.697E-02 0.128E-06 0.681E-02 -.114E+00 0.238E-05 -.106E+03 -.390E+01 0.168E-11 0.726E+02 0.402E+01 -.271E-19 0.330E+02 0.173E-02 -.611E-07 -.537E-02 0.114E+00 -.238E-05 0.106E+03 0.390E+01 -.100E-10 -.726E+02 -.402E+01 0.271E-19 -.330E+02 -.173E-02 0.611E-07 0.537E-02 0.225E+02 0.523E+02 -.802E+00 -.280E+02 -.198E+02 -.837E+01 0.551E+01 -.324E+02 0.924E+01 -.604E-02 0.460E-02 -.990E-02 -.225E+02 0.523E+02 0.802E+00 0.280E+02 -.198E+02 0.837E+01 -.551E+01 -.324E+02 -.924E+01 0.604E-02 0.460E-02 0.990E-02 -.225E+02 -.523E+02 0.802E+00 0.280E+02 0.198E+02 0.837E+01 -.551E+01 0.324E+02 -.924E+01 0.604E-02 -.460E-02 0.990E-02 0.225E+02 -.523E+02 -.802E+00 -.280E+02 0.198E+02 -.837E+01 0.551E+01 0.324E+02 0.924E+01 -.604E-02 -.460E-02 -.990E-02 0.194E+02 -.107E+03 0.145E+03 -.554E+02 0.101E+03 -.162E+03 0.360E+02 0.620E+01 0.172E+02 -.265E-02 -.264E-02 0.136E-02 -.194E+02 -.107E+03 -.145E+03 0.554E+02 0.101E+03 0.162E+03 -.360E+02 0.620E+01 -.172E+02 0.265E-02 -.265E-02 -.136E-02 -.194E+02 0.107E+03 -.145E+03 0.554E+02 -.101E+03 0.162E+03 -.360E+02 -.620E+01 -.172E+02 0.265E-02 0.264E-02 -.136E-02 0.194E+02 0.107E+03 0.145E+03 -.554E+02 -.101E+03 -.162E+03 0.360E+02 -.620E+01 0.172E+02 -.265E-02 0.265E-02 0.136E-02 0.237E+02 0.112E+03 0.880E+02 -.610E+02 -.101E+03 -.873E+02 0.373E+02 -.113E+02 -.672E+00 -.483E-02 -.508E-02 -.148E-02 -.237E+02 0.112E+03 -.880E+02 0.610E+02 -.101E+03 0.873E+02 -.373E+02 -.113E+02 0.672E+00 0.483E-02 -.508E-02 0.148E-02 -.237E+02 -.112E+03 -.880E+02 0.610E+02 0.101E+03 0.873E+02 -.373E+02 0.113E+02 0.672E+00 0.483E-02 0.508E-02 0.148E-02 0.237E+02 -.112E+03 0.880E+02 -.610E+02 0.101E+03 -.873E+02 0.373E+02 0.113E+02 -.672E+00 -.483E-02 0.508E-02 -.148E-02 -.186E+02 0.340E+02 -.283E+02 0.397E+02 -.118E+02 0.410E+02 -.211E+02 -.222E+02 -.127E+02 0.646E-02 0.219E-02 0.466E-02 0.186E+02 0.340E+02 0.283E+02 -.397E+02 -.118E+02 -.410E+02 0.211E+02 -.222E+02 0.127E+02 -.646E-02 0.219E-02 -.466E-02 0.186E+02 -.340E+02 0.283E+02 -.397E+02 0.118E+02 -.410E+02 0.211E+02 0.222E+02 0.127E+02 -.646E-02 -.219E-02 -.466E-02 -.186E+02 -.340E+02 -.283E+02 0.397E+02 0.118E+02 0.410E+02 -.211E+02 0.222E+02 -.127E+02 0.646E-02 -.219E-02 0.466E-02 0.350E+02 -.619E-05 -.488E+02 -.632E+02 0.397E-12 0.262E+02 0.283E+02 0.000E+00 0.226E+02 -.181E-02 0.537E-07 0.642E-02 -.350E+02 0.619E-05 0.488E+02 0.632E+02 0.750E-13 -.262E+02 -.283E+02 0.000E+00 -.226E+02 0.181E-02 -.537E-07 -.642E-02 -.722E+02 -.502E-05 -.365E+02 0.801E+02 -.902E-13 0.380E+02 -.784E+01 0.000E+00 -.148E+01 0.128E-03 -.817E-07 0.375E-05 0.722E+02 0.502E-05 0.365E+02 -.801E+02 -.196E-12 -.380E+02 0.784E+01 0.000E+00 0.148E+01 -.128E-03 0.817E-07 -.375E-05 0.320E+02 -.121E-07 -.914E+02 -.360E+02 0.928E-13 0.988E+02 0.403E+01 0.169E-20 -.741E+01 0.161E-03 -.758E-07 0.766E-03 -.320E+02 0.121E-07 0.914E+02 0.360E+02 -.278E-12 -.988E+02 -.403E+01 -.169E-20 0.741E+01 -.161E-03 0.758E-07 -.766E-03 -.530E+02 0.214E-05 -.385E+02 0.597E+02 -.741E-13 0.414E+02 -.673E+01 -.847E-21 -.287E+01 0.356E-03 -.570E-07 -.245E-03 0.530E+02 -.214E-05 0.385E+02 -.597E+02 -.662E-12 -.414E+02 0.673E+01 0.847E-21 0.287E+01 -.356E-03 0.570E-07 0.245E-03 0.484E+02 0.857E-06 -.883E+02 -.536E+02 0.310E-12 0.949E+02 0.521E+01 0.000E+00 -.662E+01 0.252E-03 0.534E-07 -.454E-03 -.484E+02 -.857E-06 0.883E+02 0.536E+02 -.123E-11 -.949E+02 -.521E+01 0.000E+00 0.662E+01 -.252E-03 -.534E-07 0.454E-03 -.364E+02 0.276E+02 -.473E+02 0.408E+02 -.296E+02 0.524E+02 -.442E+01 0.197E+01 -.503E+01 -.185E-04 0.205E-03 -.506E-03 0.364E+02 0.276E+02 0.473E+02 -.408E+02 -.296E+02 -.524E+02 0.442E+01 0.197E+01 0.503E+01 0.186E-04 0.205E-03 0.507E-03 0.364E+02 -.276E+02 0.473E+02 -.408E+02 0.296E+02 -.524E+02 0.442E+01 -.197E+01 0.503E+01 0.185E-04 -.205E-03 0.506E-03 -.364E+02 -.276E+02 -.473E+02 0.408E+02 0.296E+02 0.524E+02 -.442E+01 -.197E+01 -.503E+01 -.186E-04 -.205E-03 -.507E-03 0.400E+02 0.656E+02 0.201E+02 -.441E+02 -.717E+02 -.221E+02 0.412E+01 0.613E+01 0.194E+01 0.107E-03 0.602E-03 -.789E-03 -.400E+02 0.656E+02 -.201E+02 0.441E+02 -.717E+02 0.221E+02 -.412E+01 0.613E+01 -.194E+01 -.107E-03 0.602E-03 0.789E-03 -.400E+02 -.656E+02 -.201E+02 0.441E+02 0.717E+02 0.221E+02 -.412E+01 -.613E+01 -.194E+01 -.107E-03 -.602E-03 0.789E-03 0.400E+02 -.656E+02 0.201E+02 -.441E+02 0.717E+02 -.221E+02 0.412E+01 -.613E+01 0.194E+01 0.107E-03 -.602E-03 -.789E-03 -.617E+02 -.176E+02 0.471E+02 0.686E+02 0.172E+02 -.509E+02 -.688E+01 0.483E+00 0.378E+01 0.142E-03 -.294E-03 0.106E-03 0.617E+02 -.176E+02 -.471E+02 -.686E+02 0.172E+02 0.509E+02 0.688E+01 0.483E+00 -.378E+01 -.142E-03 -.294E-03 -.106E-03 0.617E+02 0.176E+02 -.471E+02 -.686E+02 -.172E+02 0.509E+02 0.688E+01 -.483E+00 -.378E+01 -.142E-03 0.294E-03 -.106E-03 -.617E+02 0.176E+02 0.471E+02 0.686E+02 -.172E+02 -.509E+02 -.688E+01 -.483E+00 0.378E+01 0.142E-03 0.294E-03 0.106E-03 -.217E+02 -.459E+02 -.243E+02 0.233E+02 0.494E+02 0.311E+02 -.156E+01 -.358E+01 -.681E+01 0.178E-03 -.138E-03 0.743E-03 0.217E+02 -.459E+02 0.243E+02 -.233E+02 0.494E+02 -.311E+02 0.156E+01 -.358E+01 0.681E+01 -.178E-03 -.138E-03 -.743E-03 0.217E+02 0.459E+02 0.243E+02 -.233E+02 -.494E+02 -.311E+02 0.156E+01 0.358E+01 0.681E+01 -.178E-03 0.138E-03 -.743E-03 -.217E+02 0.459E+02 -.243E+02 0.233E+02 -.494E+02 0.311E+02 -.156E+01 0.358E+01 -.681E+01 0.178E-03 0.138E-03 0.743E-03 -.484E+02 0.233E+02 0.645E+02 0.534E+02 -.228E+02 -.712E+02 -.502E+01 -.445E+00 0.666E+01 -.192E-03 -.462E-03 -.447E-03 0.484E+02 0.233E+02 -.645E+02 -.534E+02 -.228E+02 0.712E+02 0.502E+01 -.445E+00 -.666E+01 0.192E-03 -.462E-03 0.447E-03 0.484E+02 -.233E+02 -.645E+02 -.534E+02 0.228E+02 0.712E+02 0.502E+01 0.445E+00 -.666E+01 0.192E-03 0.462E-03 0.447E-03 -.484E+02 -.233E+02 0.645E+02 0.534E+02 0.228E+02 -.712E+02 -.502E+01 0.445E+00 0.666E+01 -.192E-03 0.462E-03 -.447E-03 -.366E+02 0.550E+02 -.237E+02 0.401E+02 -.596E+02 0.295E+02 -.342E+01 0.455E+01 -.580E+01 -.412E-03 0.526E-04 -.476E-03 0.366E+02 0.550E+02 0.237E+02 -.401E+02 -.596E+02 -.295E+02 0.342E+01 0.455E+01 0.580E+01 0.412E-03 0.526E-04 0.476E-03 0.366E+02 -.550E+02 0.237E+02 -.401E+02 0.596E+02 -.295E+02 0.342E+01 -.455E+01 0.580E+01 0.412E-03 -.526E-04 0.476E-03 -.366E+02 -.550E+02 -.237E+02 0.401E+02 0.596E+02 0.295E+02 -.342E+01 -.455E+01 -.580E+01 -.412E-03 -.526E-04 -.476E-03 -.297E+01 0.799E+02 -.305E+01 0.369E+01 -.876E+02 0.245E+01 -.756E+00 0.764E+01 0.586E+00 0.403E-03 0.320E-03 0.484E-03 0.297E+01 0.799E+02 0.305E+01 -.369E+01 -.876E+02 -.245E+01 0.756E+00 0.764E+01 -.586E+00 -.403E-03 0.320E-03 -.484E-03 0.297E+01 -.799E+02 0.305E+01 -.369E+01 0.876E+02 -.245E+01 0.756E+00 -.764E+01 -.586E+00 -.403E-03 -.320E-03 -.484E-03 -.297E+01 -.799E+02 -.305E+01 0.369E+01 0.876E+02 0.245E+01 -.756E+00 -.764E+01 0.586E+00 0.403E-03 -.320E-03 0.484E-03 0.453E+02 -.999E+01 0.208E+02 -.521E+02 0.117E+02 -.246E+02 0.673E+01 -.173E+01 0.376E+01 0.687E-03 -.956E-04 0.417E-03 -.453E+02 -.999E+01 -.208E+02 0.521E+02 0.117E+02 0.246E+02 -.673E+01 -.173E+01 -.376E+01 -.687E-03 -.955E-04 -.417E-03 -.453E+02 0.999E+01 -.208E+02 0.521E+02 -.117E+02 0.246E+02 -.673E+01 0.173E+01 -.376E+01 -.687E-03 0.956E-04 -.417E-03 0.453E+02 0.999E+01 0.208E+02 -.521E+02 -.117E+02 -.246E+02 0.673E+01 0.173E+01 0.376E+01 0.687E-03 0.955E-04 0.417E-03 -.589E+02 -.511E-05 0.161E+02 0.659E+02 0.185E-12 -.185E+02 -.701E+01 -.424E-21 0.245E+01 0.644E-03 -.253E-07 -.727E-04 0.589E+02 0.511E-05 -.161E+02 -.659E+02 0.169E-12 0.185E+02 0.701E+01 0.424E-21 -.245E+01 -.644E-03 0.253E-07 0.727E-04 0.131E+02 -.920E-06 -.788E+02 -.135E+02 0.614E-12 0.870E+02 0.393E+00 0.000E+00 -.809E+01 0.261E-03 0.163E-07 -.716E-03 -.131E+02 0.920E-06 0.788E+02 0.135E+02 0.262E-12 -.870E+02 -.393E+00 0.000E+00 0.809E+01 -.261E-03 -.163E-07 0.716E-03 ----------------------------------------------------------------------------------------------- -.148E-09 -.208E-09 0.115E-09 -.206E-12 -.532E-13 -.568E-13 0.213E-13 -.169E-13 -.178E-14 0.368E-11 0.448E-10 0.434E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37807 0.00000 3.90151 -0.000492 -0.000000 -0.001608 5.49459 0.00000 5.41836 0.000492 0.000000 0.001608 2.96876 0.00000 8.74287 -0.001499 -0.000000 0.002874 15.90390 0.00000 0.57699 0.001499 0.000000 -0.002874 22.86203 4.95755 7.81402 0.000294 -0.010297 -0.000509 15.74823 4.95755 1.39609 -0.000294 -0.010297 0.000509 5.87943 3.03760 1.45097 -0.000294 0.010297 0.000509 12.99323 3.03760 7.86889 0.000294 0.010297 -0.000509 9.43633 0.00000 4.65993 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50193 3.99758 4.68737 0.000000 0.000000 -0.000000 14.37073 3.99758 4.63249 0.000000 0.000000 -0.000000 19.55419 4.00514 2.20660 0.001629 -0.009466 -0.004169 19.05608 4.00514 7.00351 -0.001629 -0.009466 0.004169 9.18728 3.99002 7.05839 -0.001629 0.009466 0.004169 9.68539 3.99002 2.26147 0.001629 0.009466 -0.004169 21.19428 5.27816 4.75323 0.020317 0.021306 0.017093 17.41598 5.27816 4.45688 -0.020317 0.021306 -0.017093 7.54718 2.71699 4.51176 -0.020317 -0.021306 -0.017093 11.32548 2.71699 4.80810 0.020317 -0.021306 0.017093 16.94403 2.72756 9.22149 -0.030707 -0.009257 0.001034 21.66624 2.72756 -0.01138 0.030707 -0.009257 -0.001034 11.79743 5.26759 0.04350 0.030707 0.009257 -0.001034 7.07523 5.26759 9.27637 -0.030707 0.009257 0.001034 3.87435 0.00000 2.52867 -0.000644 0.000000 0.009450 14.99831 0.00000 6.79119 0.000644 -0.000000 -0.009450 2.23595 0.00000 5.69240 -0.006116 0.000000 0.011026 16.63671 0.00000 3.62746 0.006116 0.000000 -0.011026 23.23732 6.21128 1.16670 -0.001783 0.001165 -0.011784 15.37294 6.21128 8.04341 0.001783 0.001165 0.011784 5.50414 1.78387 8.09829 0.001783 -0.001165 0.011784 13.36852 1.78387 1.22157 -0.001783 -0.001165 -0.011784 20.33290 3.85455 8.57002 -0.010401 0.028993 -0.025947 18.27737 3.85455 0.64009 0.010401 0.028993 0.025947 8.40856 4.14061 0.69496 0.010401 -0.028993 0.025947 10.46410 4.14061 8.62490 -0.010401 -0.028993 -0.025947 20.78751 4.15153 3.88307 -0.021049 -0.006444 -0.013447 17.82275 4.15153 5.32704 0.021049 -0.006444 0.013447 7.95395 3.84363 5.38192 0.021049 0.006444 0.013447 10.91871 3.84363 3.93795 -0.021049 0.006444 -0.013447 20.61309 5.11660 6.09872 -0.007528 0.001839 -0.012065 17.99718 5.11660 3.11139 0.007528 0.001839 0.012065 8.12837 2.87855 3.16626 0.007528 -0.001839 0.012065 10.74429 2.87855 6.15360 -0.007528 -0.001839 -0.012065 20.74978 6.57600 4.13781 -0.005110 0.000772 0.000700 17.86048 6.57600 5.07230 0.005110 0.000772 -0.000700 7.99168 1.41916 5.12718 0.005110 -0.000772 -0.000700 10.88098 1.41916 4.19268 -0.005110 -0.000772 0.000700 20.28444 1.43925 8.83135 -0.009647 -0.022357 0.000605 18.32583 1.43925 0.37876 0.009647 -0.022357 -0.000605 8.45703 6.55591 0.43364 0.009647 0.022357 -0.000605 10.41563 6.55591 8.88622 -0.009647 0.022357 0.000605 21.13251 2.91542 1.37019 -0.012203 0.005576 0.030571 17.47776 2.91542 7.83992 0.012203 0.005576 -0.030571 7.60896 5.07974 7.89480 0.012203 -0.005576 -0.030571 11.26371 5.07974 1.42506 -0.012203 -0.005576 0.030571 22.68031 5.35343 4.85776 -0.000346 -0.000689 -0.003186 15.92996 5.35343 4.35235 0.000346 -0.000689 0.003186 6.06115 2.64172 4.40723 0.000346 0.000689 0.003186 12.81151 2.64172 4.91263 -0.000346 0.000689 -0.003186 3.39866 2.67831 0.11457 0.000737 0.004863 -0.001594 15.47400 2.67831 9.20529 -0.000737 0.004863 0.001594 25.34280 5.31684 9.15042 -0.000737 -0.004863 0.001594 13.26747 5.31684 0.05969 0.000737 -0.004863 -0.001594 0.71287 0.00000 1.95228 -0.006923 0.000000 0.047696 18.15979 0.00000 7.36758 0.006923 0.000000 -0.047696 9.97065 0.00000 6.61666 0.002720 0.000000 0.019481 8.90201 0.00000 2.70320 -0.002720 -0.000000 -0.019481 3.59705 2.75239 6.07419 0.021351 -0.003046 0.023327 15.27561 2.75239 3.24567 -0.021351 -0.003046 -0.023327 25.14441 5.24276 3.19080 -0.021351 0.003046 -0.023327 13.46586 5.24276 6.01931 0.021351 0.003046 0.023327 20.26076 5.81628 1.50521 0.009040 -0.009220 -0.002391 18.34950 5.81628 7.70490 -0.009040 -0.009220 0.002391 8.48070 2.17887 7.75977 -0.009040 0.009220 0.002391 10.39196 2.17887 1.56009 0.009040 0.009220 -0.002391 19.73676 2.24428 6.13027 0.012619 0.007919 -0.003276 18.87351 2.24428 3.07984 -0.012619 0.007919 0.003276 9.00470 5.75087 3.13472 -0.012619 -0.007919 0.003276 9.86796 5.75087 6.18514 0.012619 -0.007919 -0.003276 3.59256 2.98183 3.16611 -0.010077 -0.001279 -0.004264 15.28010 2.98183 6.15375 0.010077 -0.001279 0.004264 25.14890 5.01333 6.09888 0.010077 0.001279 0.004264 13.46136 5.01333 3.11123 -0.010077 0.001279 -0.004264 12.22932 0.00000 7.91017 0.019723 -0.000000 -0.020541 6.64334 0.00000 1.40969 -0.019723 0.000000 0.020541 1.67682 0.00000 2.15116 -0.023948 0.000000 -0.010093 17.19584 0.00000 7.16870 0.023948 0.000000 0.010093 0.25877 0.00000 2.81228 0.018729 -0.000000 -0.028771 18.61389 0.00000 6.50758 -0.018729 0.000000 0.028771 10.88477 0.00000 7.02200 -0.004465 0.000000 -0.002843 7.98789 0.00000 2.29786 0.004465 -0.000000 0.002843 9.37307 0.00000 7.38335 0.008234 0.000000 -0.010525 9.49959 0.00000 1.93651 -0.008234 0.000000 0.010525 4.23024 2.44503 6.79530 -0.026493 0.009572 -0.010435 14.64242 2.44503 2.52456 0.026493 0.009572 0.010435 24.51122 5.55012 2.46968 0.026493 -0.009572 0.010435 14.09904 5.55012 6.74043 -0.026493 -0.009572 -0.010435 3.07476 1.94471 5.83119 0.003217 -0.009583 -0.005742 15.79791 1.94471 3.48868 -0.003217 -0.009583 0.005742 25.66671 6.05044 3.43380 -0.003217 0.009583 0.005742 12.94356 6.05044 5.77631 0.003217 0.009583 -0.005742 21.13663 5.75857 1.05096 -0.017112 0.003392 0.015740 17.47363 5.75857 8.15915 0.017112 0.003392 -0.015740 7.60483 2.23658 8.21403 0.017112 -0.003392 -0.015740 11.26783 2.23658 1.10583 -0.017112 -0.003392 0.015740 20.47842 6.26289 2.36000 -0.003548 0.007101 0.004710 18.13185 6.26289 6.85011 0.003548 0.007101 -0.004710 8.26304 1.73226 6.90498 0.003548 -0.007101 -0.004710 10.60962 1.73226 2.41488 -0.003548 -0.007101 0.004710 20.34348 2.28933 5.36665 -0.014456 0.011684 0.005204 18.26679 2.28933 3.84346 0.014456 0.011684 -0.005204 8.39798 5.70582 3.89833 0.014456 -0.011684 -0.005204 10.47468 5.70582 5.42153 -0.014456 -0.011684 0.005204 20.17310 1.69424 6.81812 0.006531 -0.002567 -0.012941 18.43717 1.69424 2.39199 -0.006531 -0.002567 0.012941 8.56837 6.30091 2.44686 -0.006531 0.002567 0.012941 10.30429 6.30091 6.87300 0.006531 0.002567 -0.012941 3.68195 1.99922 3.08476 -0.007989 0.006983 0.003223 15.19071 1.99922 6.23510 0.007989 0.006983 -0.003223 25.05951 5.99593 6.18022 0.007989 -0.006983 -0.003223 13.55075 5.99593 3.02989 -0.007989 -0.006983 0.003223 22.48612 3.18516 2.58311 0.016845 -0.002867 0.001778 16.12415 3.18516 6.62700 -0.016845 -0.002867 -0.001778 6.25535 4.80999 6.68188 -0.016845 0.002867 -0.001778 12.61732 4.80999 2.63799 0.016845 0.002867 0.001778 13.17689 0.00000 7.61043 -0.013520 -0.000000 0.000506 5.69577 0.00000 1.70943 0.013520 0.000000 -0.000506 12.20871 0.00000 8.89207 -0.003869 0.000000 -0.013757 6.66395 0.00000 0.42779 0.003869 0.000000 0.013757 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2116831333 eV energy without entropy= -689.2116831333 energy(sigma->0) = -689.21168313 d Force = 0.4238741E-03[ 0.375E-03, 0.473E-03] d Energy = 0.4440005E-03-0.201E-04 d Force = 0.1051739E+00[ 0.105E+00, 0.105E+00] d Ewald =-0.4874308E+00 0.593E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000444 1 .order -0.000450 -0.000501 -0.000398 (g-gl).g = 0.454E-02 g.g = 0.439E-02 gl.gl = 0.286E-02 g(Force) = 0.429E-02 g(Stress)= 0.986E-04 ortho = 0.452E-05 gamma = 1.58427 trial = 0.11407 opt step = 0.45628 (harmonic = 0.55432) maximal distance =0.00208455 next E = -689.212457 (d E = -0.00122) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4379804E-02 (-0.2262660E-01) number of electron 559.9999942 magnetization augmentation part 35.1168726 magnetization free energy = -0.676497040091E+03 energy without entropy= -0.676497040091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2183635E-03 (-0.5992521E-03) number of electron 559.9999942 magnetization augmentation part 35.1082619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0804 1.0804 free energy = -0.676497258454E+03 energy without entropy= -0.676497258454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.7001527E-04 (-0.1891479E-04) number of electron 559.9999942 magnetization augmentation part 35.1064456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4842 1.0934 1.8750 free energy = -0.676497188439E+03 energy without entropy= -0.676497188439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1910448E-04 (-0.9199652E-05) number of electron 559.9999942 magnetization augmentation part 35.1081006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4495 2.2522 1.0482 1.0482 free energy = -0.676497169335E+03 energy without entropy= -0.676497169335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3729401E-05 (-0.1268810E-05) number of electron 559.9999942 magnetization augmentation part 35.1081006 magnetization free energy = -0.676497165605E+03 energy without entropy= -0.676497165605E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2616 2 -35.2616 3 -34.9051 4 -34.9051 5 -34.8129 6 -34.8129 7 -34.8129 8 -34.8129 9 -38.9064 10 -38.9435 11 -38.8364 12 -38.8364 13 -38.8370 14 -38.8370 15 -38.8370 16 -38.8370 17 -95.0219 18 -95.0219 19 -95.0219 20 -95.0219 21 -94.6886 22 -94.6886 23 -94.6886 24 -94.6886 25 -93.7588 26 -93.7588 27 -93.2034 28 -93.2034 29 -93.0909 30 -93.0909 31 -93.0909 32 -93.0909 33 -74.2688 34 -74.2688 35 -74.2688 36 -74.2688 37 -74.5426 38 -74.5426 39 -74.5426 40 -74.5426 41 -74.4988 42 -74.4988 43 -74.4988 44 -74.4988 45 -74.7025 46 -74.7025 47 -74.7025 48 -74.7025 49 -74.4080 50 -74.4080 51 -74.4080 52 -74.4080 53 -74.3579 54 -74.3579 55 -74.3579 56 -74.3579 57 -74.6044 58 -74.6044 59 -74.6044 60 -74.6044 61 -74.0302 62 -74.0302 63 -74.0302 64 -74.0302 65 -75.0145 66 -75.0145 67 -74.6839 68 -74.6839 69 -74.9264 70 -74.9264 71 -74.9264 72 -74.9264 73 -74.6985 74 -74.6985 75 -74.6985 76 -74.6985 77 -75.2448 78 -75.2448 79 -75.2448 80 -75.2448 81 -74.9335 82 -74.9335 83 -74.9335 84 -74.9335 85 -74.9159 86 -74.9159 87 -38.5093 88 -38.5093 89 -38.9268 90 -38.9268 91 -37.8241 92 -37.8241 93 -38.7614 94 -38.7614 95 -38.0549 96 -38.0549 97 -38.0549 98 -38.0549 99 -38.3983 100 -38.3984 101 -38.3983 102 -38.3984 103 -38.1057 104 -38.1058 105 -38.1057 106 -38.1058 107 -38.3116 108 -38.3117 109 -38.3116 110 -38.3117 111 -38.9346 112 -38.9346 113 -38.9346 114 -38.9346 115 -38.7425 116 -38.7425 117 -38.7425 118 -38.7425 119 -38.4260 120 -38.4260 121 -38.4260 122 -38.4260 123 -38.2362 124 -38.2362 125 -38.2362 126 -38.2362 127 -38.4069 128 -38.4069 129 -38.5475 130 -38.5475 E-fermi : -0.0428 XC(G=0): -8.6696 alpha+bet : -7.9193 Fermi energy: -0.0428267298 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9862 2.00000 2 -27.9862 2.00000 3 -27.6480 2.00000 4 -27.6479 2.00000 5 -27.5505 2.00000 6 -27.5504 2.00000 7 -27.5441 2.00000 8 -27.5440 2.00000 9 -23.4735 2.00000 10 -23.4640 2.00000 11 -23.4051 2.00000 12 -23.4019 2.00000 13 -23.1209 2.00000 14 -23.1153 2.00000 15 -23.0608 2.00000 16 -23.0560 2.00000 17 -19.9977 2.00000 18 -19.9644 2.00000 19 -19.9333 2.00000 20 -19.8948 2.00000 21 -19.7737 2.00000 22 -19.7502 2.00000 23 -19.7251 2.00000 24 -19.7238 2.00000 25 -19.6772 2.00000 26 -19.6511 2.00000 27 -19.6240 2.00000 28 -19.6221 2.00000 29 -19.5505 2.00000 30 -19.5408 2.00000 31 -19.5355 2.00000 32 -19.5343 2.00000 33 -19.5263 2.00000 34 -19.5011 2.00000 35 -19.4862 2.00000 36 -19.4766 2.00000 37 -19.3072 2.00000 38 -19.2761 2.00000 39 -19.2282 2.00000 40 -19.2280 2.00000 41 -19.2181 2.00000 42 -19.2091 2.00000 43 -19.1863 2.00000 44 -19.1861 2.00000 45 -19.1793 2.00000 46 -19.1772 2.00000 47 -19.1225 2.00000 48 -19.1067 2.00000 49 -19.0922 2.00000 50 -19.0567 2.00000 51 -18.9603 2.00000 52 -18.9262 2.00000 53 -18.9219 2.00000 54 -18.9166 2.00000 55 -18.8746 2.00000 56 -18.8605 2.00000 57 -18.8602 2.00000 58 -18.8570 2.00000 59 -18.8274 2.00000 60 -18.8065 2.00000 61 -18.7709 2.00000 62 -18.7457 2.00000 63 -13.4355 2.00000 64 -13.4340 2.00000 65 -12.8728 2.00000 66 -12.8676 2.00000 67 -12.7958 2.00000 68 -12.7931 2.00000 69 -12.7309 2.00000 70 -12.7286 2.00000 71 -11.4990 2.00000 72 -11.4989 2.00000 73 -11.4929 2.00000 74 -11.4906 2.00000 75 -11.4603 2.00000 76 -11.4602 2.00000 77 -11.1858 2.00000 78 -11.1809 2.00000 79 -11.1613 2.00000 80 -11.1561 2.00000 81 -11.1545 2.00000 82 -11.1513 2.00000 83 -11.1307 2.00000 84 -11.1257 2.00000 85 -11.1001 2.00000 86 -11.0963 2.00000 87 -11.0704 2.00000 88 -11.0665 2.00000 89 -11.0473 2.00000 90 -11.0429 2.00000 91 -11.0405 2.00000 92 -11.0405 2.00000 93 -11.0315 2.00000 94 -11.0297 2.00000 95 -9.4865 2.00000 96 -9.3111 2.00000 97 -9.2823 2.00000 98 -9.1068 2.00000 99 -9.0645 2.00000 100 -8.8242 2.00000 101 -8.8155 2.00000 102 -8.6673 2.00000 103 -8.0723 2.00000 104 -7.9146 2.00000 105 -7.8541 2.00000 106 -7.7002 2.00000 107 -7.6982 2.00000 108 -7.6652 2.00000 109 -7.6371 2.00000 110 -7.6022 2.00000 111 -7.5884 2.00000 112 -7.5164 2.00000 113 -7.4813 2.00000 114 -7.4521 2.00000 115 -7.4331 2.00000 116 -7.4253 2.00000 117 -7.4012 2.00000 118 -7.3411 2.00000 119 -7.3269 2.00000 120 -7.2957 2.00000 121 -7.2524 2.00000 122 -7.1811 2.00000 123 -7.1721 2.00000 124 -7.0596 2.00000 125 -7.0262 2.00000 126 -6.9661 2.00000 127 -6.9605 2.00000 128 -6.8553 2.00000 129 -6.7917 2.00000 130 -6.7449 2.00000 131 -6.6511 2.00000 132 -6.6489 2.00000 133 -6.6410 2.00000 134 -6.5955 2.00000 135 -6.5681 2.00000 136 -6.5253 2.00000 137 -6.3788 2.00000 138 -6.3740 2.00000 139 -6.3423 2.00000 140 -6.2412 2.00000 141 -6.2171 2.00000 142 -6.2025 2.00000 143 -6.0948 2.00000 144 -6.0846 2.00000 145 -5.9395 2.00000 146 -5.9392 2.00000 147 -5.7498 2.00000 148 -5.7075 2.00000 149 -5.3451 2.00000 150 -5.3048 2.00000 151 -5.1760 2.00000 152 -5.1554 2.00000 153 -4.9343 2.00000 154 -4.8537 2.00000 155 -4.8530 2.00000 156 -4.8441 2.00000 157 -4.7705 2.00000 158 -4.6715 2.00000 159 -4.6070 2.00000 160 -4.5785 2.00000 161 -4.5685 2.00000 162 -4.5055 2.00000 163 -4.4415 2.00000 164 -4.4140 2.00000 165 -4.3327 2.00000 166 -4.2944 2.00000 167 -4.1370 2.00000 168 -4.1249 2.00000 169 -3.8234 2.00000 170 -3.7522 2.00000 171 -3.7389 2.00000 172 -3.7035 2.00000 173 -3.6516 2.00000 174 -3.6098 2.00000 175 -3.5406 2.00000 176 -3.5020 2.00000 177 -3.4795 2.00000 178 -3.4567 2.00000 179 -3.4238 2.00000 180 -3.3657 2.00000 181 -3.2787 2.00000 182 -3.2678 2.00000 183 -3.2511 2.00000 184 -3.2364 2.00000 185 -3.2136 2.00000 186 -3.1895 2.00000 187 -3.1865 2.00000 188 -3.1471 2.00000 189 -3.1361 2.00000 190 -3.1033 2.00000 191 -3.0719 2.00000 192 -2.9971 2.00000 193 -2.9829 2.00000 194 -2.9749 2.00000 195 -2.9125 2.00000 196 -2.8653 2.00000 197 -2.8339 2.00000 198 -2.8319 2.00000 199 -2.8234 2.00000 200 -2.7575 2.00000 201 -2.7460 2.00000 202 -2.6911 2.00000 203 -2.5854 2.00000 204 -2.5745 2.00000 205 -2.5601 2.00000 206 -2.5304 2.00000 207 -2.5261 2.00000 208 -2.5041 2.00000 209 -2.4043 2.00000 210 -2.3851 2.00000 211 -2.3236 2.00000 212 -2.2848 2.00000 213 -2.2691 2.00000 214 -2.2418 2.00000 215 -2.2268 2.00000 216 -2.2165 2.00000 217 -2.1555 2.00000 218 -2.1276 2.00000 219 -2.0786 2.00000 220 -2.0096 2.00000 221 -1.9672 2.00000 222 -1.9524 2.00000 223 -1.9092 2.00000 224 -1.7663 2.00000 225 -1.7657 2.00000 226 -1.7549 2.00000 227 -1.7368 2.00000 228 -1.6952 2.00000 229 -1.5883 2.00000 230 -1.5760 2.00000 231 -1.5521 2.00000 232 -1.5382 2.00000 233 -1.5070 2.00000 234 -1.4936 2.00000 235 -1.4050 2.00000 236 -1.3840 2.00000 237 -1.3338 2.00000 238 -1.2812 2.00000 239 -1.2630 2.00000 240 -1.2343 2.00000 241 -1.2181 2.00000 242 -1.1975 2.00000 243 -1.1945 2.00000 244 -1.1892 2.00000 245 -1.1460 2.00000 246 -1.1004 2.00000 247 -1.0859 2.00000 248 -1.0624 2.00000 249 -1.0583 2.00000 250 -1.0481 2.00000 251 -1.0436 2.00000 252 -0.9740 2.00000 253 -0.9734 2.00000 254 -0.9587 2.00000 255 -0.9514 2.00000 256 -0.9187 2.00000 257 -0.9116 2.00000 258 -0.8850 2.00000 259 -0.8768 2.00000 260 -0.8684 2.00000 261 -0.8531 2.00000 262 -0.8530 2.00000 263 -0.8406 2.00000 264 -0.8274 2.00000 265 -0.8114 2.00000 266 -0.8071 2.00000 267 -0.7460 2.00000 268 -0.7349 2.00000 269 -0.7124 2.00000 270 -0.7049 2.00000 271 -0.6633 2.00000 272 -0.6485 2.00000 273 -0.6470 2.00000 274 -0.6360 2.00000 275 -0.5693 2.00000 276 -0.5530 2.00000 277 -0.5430 2.00000 278 -0.5413 2.00000 279 -0.3644 2.00000 280 -0.3504 2.00000 281 4.6577 0.00000 282 5.7896 0.00000 283 6.0095 0.00000 284 6.2908 0.00000 285 6.4071 0.00000 286 6.5988 0.00000 287 6.6386 0.00000 288 6.7232 0.00000 289 6.8715 0.00000 290 6.9311 0.00000 291 7.0734 0.00000 292 7.1420 0.00000 293 7.1436 0.00000 294 7.2159 0.00000 295 7.3163 0.00000 296 7.3248 0.00000 297 7.3729 0.00000 298 7.4322 0.00000 299 7.6053 0.00000 300 7.6614 0.00000 301 7.6738 0.00000 302 7.6975 0.00000 303 7.7771 0.00000 304 7.7771 0.00000 305 7.7789 0.00000 306 7.8105 0.00000 307 7.8304 0.00000 308 7.9137 0.00000 309 7.9367 0.00000 310 8.0043 0.00000 311 8.0058 0.00000 312 8.0274 0.00000 313 8.0483 0.00000 314 8.0950 0.00000 315 8.1429 0.00000 316 8.1529 0.00000 317 8.1582 0.00000 318 8.1715 0.00000 319 8.2121 0.00000 320 8.2723 0.00000 321 8.2741 0.00000 322 8.2755 0.00000 323 8.3301 0.00000 324 8.4292 0.00000 325 8.4295 0.00000 326 8.4331 0.00000 327 8.4762 0.00000 328 8.4990 0.00000 329 8.5299 0.00000 330 8.6151 0.00000 331 8.6623 0.00000 332 8.6757 0.00000 333 8.6861 0.00000 334 8.6911 0.00000 335 8.7357 0.00000 336 8.7676 0.00000 337 8.7980 0.00000 338 8.7982 0.00000 339 8.9253 0.00000 340 8.9342 0.00000 341 8.9375 0.00000 342 8.9618 0.00000 343 8.9947 0.00000 344 9.0130 0.00000 345 9.0361 0.00000 346 9.0477 0.00000 347 9.1213 0.00000 348 9.1628 0.00000 349 9.1780 0.00000 350 9.2065 0.00000 351 9.2258 0.00000 352 9.2578 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9862 2.00000 2 -27.9862 2.00000 3 -27.6480 2.00000 4 -27.6480 2.00000 5 -27.5505 2.00000 6 -27.5505 2.00000 7 -27.5441 2.00000 8 -27.5441 2.00000 9 -23.4727 2.00000 10 -23.4649 2.00000 11 -23.4059 2.00000 12 -23.4011 2.00000 13 -23.1214 2.00000 14 -23.1148 2.00000 15 -23.0602 2.00000 16 -23.0566 2.00000 17 -19.9975 2.00000 18 -19.9647 2.00000 19 -19.9328 2.00000 20 -19.8957 2.00000 21 -19.7710 2.00000 22 -19.7494 2.00000 23 -19.7273 2.00000 24 -19.7246 2.00000 25 -19.6774 2.00000 26 -19.6496 2.00000 27 -19.6249 2.00000 28 -19.6241 2.00000 29 -19.5498 2.00000 30 -19.5431 2.00000 31 -19.5381 2.00000 32 -19.5311 2.00000 33 -19.5239 2.00000 34 -19.5027 2.00000 35 -19.4810 2.00000 36 -19.4803 2.00000 37 -19.3044 2.00000 38 -19.2785 2.00000 39 -19.2324 2.00000 40 -19.2243 2.00000 41 -19.2195 2.00000 42 -19.2110 2.00000 43 -19.1904 2.00000 44 -19.1833 2.00000 45 -19.1782 2.00000 46 -19.1758 2.00000 47 -19.1164 2.00000 48 -19.1124 2.00000 49 -19.0849 2.00000 50 -19.0625 2.00000 51 -18.9599 2.00000 52 -18.9262 2.00000 53 -18.9226 2.00000 54 -18.9169 2.00000 55 -18.8752 2.00000 56 -18.8597 2.00000 57 -18.8594 2.00000 58 -18.8570 2.00000 59 -18.8275 2.00000 60 -18.8064 2.00000 61 -18.7710 2.00000 62 -18.7459 2.00000 63 -13.4348 2.00000 64 -13.4347 2.00000 65 -12.8706 2.00000 66 -12.8699 2.00000 67 -12.7948 2.00000 68 -12.7943 2.00000 69 -12.7298 2.00000 70 -12.7293 2.00000 71 -11.4993 2.00000 72 -11.4989 2.00000 73 -11.4922 2.00000 74 -11.4913 2.00000 75 -11.4604 2.00000 76 -11.4602 2.00000 77 -11.1837 2.00000 78 -11.1835 2.00000 79 -11.1612 2.00000 80 -11.1610 2.00000 81 -11.1499 2.00000 82 -11.1497 2.00000 83 -11.1293 2.00000 84 -11.1291 2.00000 85 -11.0978 2.00000 86 -11.0978 2.00000 87 -11.0684 2.00000 88 -11.0684 2.00000 89 -11.0456 2.00000 90 -11.0451 2.00000 91 -11.0407 2.00000 92 -11.0405 2.00000 93 -11.0305 2.00000 94 -11.0305 2.00000 95 -9.4778 2.00000 96 -9.3327 2.00000 97 -9.2686 2.00000 98 -9.1372 2.00000 99 -9.0093 2.00000 100 -8.8759 2.00000 101 -8.7881 2.00000 102 -8.6704 2.00000 103 -8.0594 2.00000 104 -7.9395 2.00000 105 -7.8559 2.00000 106 -7.6990 2.00000 107 -7.6830 2.00000 108 -7.6616 2.00000 109 -7.6311 2.00000 110 -7.6259 2.00000 111 -7.5570 2.00000 112 -7.5455 2.00000 113 -7.4711 2.00000 114 -7.4360 2.00000 115 -7.4233 2.00000 116 -7.4221 2.00000 117 -7.3812 2.00000 118 -7.3741 2.00000 119 -7.3153 2.00000 120 -7.3056 2.00000 121 -7.2393 2.00000 122 -7.1885 2.00000 123 -7.1548 2.00000 124 -7.0818 2.00000 125 -7.0157 2.00000 126 -6.9944 2.00000 127 -6.9673 2.00000 128 -6.9264 2.00000 129 -6.7413 2.00000 130 -6.7178 2.00000 131 -6.6824 2.00000 132 -6.6472 2.00000 133 -6.6140 2.00000 134 -6.5756 2.00000 135 -6.5583 2.00000 136 -6.5241 2.00000 137 -6.4237 2.00000 138 -6.3525 2.00000 139 -6.3467 2.00000 140 -6.2361 2.00000 141 -6.2275 2.00000 142 -6.2026 2.00000 143 -6.0893 2.00000 144 -6.0872 2.00000 145 -5.9471 2.00000 146 -5.9297 2.00000 147 -5.7404 2.00000 148 -5.7169 2.00000 149 -5.3333 2.00000 150 -5.3120 2.00000 151 -5.1989 2.00000 152 -5.1512 2.00000 153 -4.9048 2.00000 154 -4.8890 2.00000 155 -4.8464 2.00000 156 -4.7887 2.00000 157 -4.7593 2.00000 158 -4.7199 2.00000 159 -4.5937 2.00000 160 -4.5765 2.00000 161 -4.5480 2.00000 162 -4.5301 2.00000 163 -4.4319 2.00000 164 -4.4225 2.00000 165 -4.3234 2.00000 166 -4.3216 2.00000 167 -4.1460 2.00000 168 -4.1198 2.00000 169 -3.8336 2.00000 170 -3.7674 2.00000 171 -3.7179 2.00000 172 -3.7000 2.00000 173 -3.6425 2.00000 174 -3.6143 2.00000 175 -3.5625 2.00000 176 -3.5224 2.00000 177 -3.4679 2.00000 178 -3.4592 2.00000 179 -3.4160 2.00000 180 -3.3858 2.00000 181 -3.2728 2.00000 182 -3.2554 2.00000 183 -3.2357 2.00000 184 -3.2295 2.00000 185 -3.1962 2.00000 186 -3.1801 2.00000 187 -3.1741 2.00000 188 -3.1732 2.00000 189 -3.1372 2.00000 190 -3.1038 2.00000 191 -3.0745 2.00000 192 -2.9922 2.00000 193 -2.9836 2.00000 194 -2.9552 2.00000 195 -2.9272 2.00000 196 -2.8917 2.00000 197 -2.8737 2.00000 198 -2.8287 2.00000 199 -2.7982 2.00000 200 -2.7394 2.00000 201 -2.7161 2.00000 202 -2.7047 2.00000 203 -2.5781 2.00000 204 -2.5658 2.00000 205 -2.5519 2.00000 206 -2.5377 2.00000 207 -2.5255 2.00000 208 -2.5098 2.00000 209 -2.4160 2.00000 210 -2.3801 2.00000 211 -2.3078 2.00000 212 -2.3058 2.00000 213 -2.2531 2.00000 214 -2.2463 2.00000 215 -2.2150 2.00000 216 -2.2063 2.00000 217 -2.1631 2.00000 218 -2.1291 2.00000 219 -2.1184 2.00000 220 -1.9957 2.00000 221 -1.9779 2.00000 222 -1.9460 2.00000 223 -1.8975 2.00000 224 -1.7763 2.00000 225 -1.7735 2.00000 226 -1.7534 2.00000 227 -1.7232 2.00000 228 -1.7139 2.00000 229 -1.5827 2.00000 230 -1.5802 2.00000 231 -1.5388 2.00000 232 -1.5349 2.00000 233 -1.5144 2.00000 234 -1.4617 2.00000 235 -1.4063 2.00000 236 -1.3972 2.00000 237 -1.3349 2.00000 238 -1.2802 2.00000 239 -1.2771 2.00000 240 -1.2261 2.00000 241 -1.2241 2.00000 242 -1.1985 2.00000 243 -1.1902 2.00000 244 -1.1727 2.00000 245 -1.1351 2.00000 246 -1.1185 2.00000 247 -1.1034 2.00000 248 -1.0831 2.00000 249 -1.0509 2.00000 250 -1.0227 2.00000 251 -1.0208 2.00000 252 -1.0134 2.00000 253 -0.9859 2.00000 254 -0.9627 2.00000 255 -0.9349 2.00000 256 -0.9291 2.00000 257 -0.9221 2.00000 258 -0.8990 2.00000 259 -0.8883 2.00000 260 -0.8613 2.00000 261 -0.8577 2.00000 262 -0.8260 2.00000 263 -0.8219 2.00000 264 -0.8013 2.00000 265 -0.7930 2.00000 266 -0.7801 2.00000 267 -0.7733 2.00000 268 -0.7453 2.00000 269 -0.7210 2.00000 270 -0.7187 2.00000 271 -0.6835 2.00000 272 -0.6547 2.00000 273 -0.6519 2.00000 274 -0.6276 2.00000 275 -0.5744 2.00000 276 -0.5622 2.00000 277 -0.5584 2.00000 278 -0.4892 2.00000 279 -0.3728 2.00000 280 -0.3619 2.00000 281 5.0089 0.00000 282 5.1818 0.00000 283 6.1083 0.00000 284 6.1935 0.00000 285 6.4262 0.00000 286 6.6128 0.00000 287 6.6475 0.00000 288 6.7820 0.00000 289 6.9240 0.00000 290 7.0310 0.00000 291 7.1163 0.00000 292 7.2073 0.00000 293 7.2799 0.00000 294 7.2973 0.00000 295 7.3154 0.00000 296 7.3674 0.00000 297 7.3906 0.00000 298 7.5037 0.00000 299 7.5636 0.00000 300 7.5638 0.00000 301 7.6339 0.00000 302 7.6364 0.00000 303 7.7180 0.00000 304 7.7657 0.00000 305 7.7836 0.00000 306 7.7980 0.00000 307 7.8804 0.00000 308 7.9135 0.00000 309 7.9142 0.00000 310 7.9583 0.00000 311 7.9613 0.00000 312 8.0047 0.00000 313 8.0455 0.00000 314 8.0533 0.00000 315 8.0824 0.00000 316 8.0998 0.00000 317 8.1457 0.00000 318 8.1986 0.00000 319 8.2170 0.00000 320 8.2508 0.00000 321 8.3099 0.00000 322 8.3256 0.00000 323 8.3572 0.00000 324 8.3994 0.00000 325 8.4419 0.00000 326 8.4623 0.00000 327 8.4905 0.00000 328 8.4954 0.00000 329 8.5327 0.00000 330 8.5410 0.00000 331 8.5757 0.00000 332 8.6400 0.00000 333 8.6527 0.00000 334 8.7120 0.00000 335 8.7306 0.00000 336 8.7952 0.00000 337 8.7995 0.00000 338 8.8472 0.00000 339 8.8665 0.00000 340 8.9393 0.00000 341 8.9474 0.00000 342 8.9809 0.00000 343 8.9885 0.00000 344 9.0194 0.00000 345 9.0253 0.00000 346 9.0438 0.00000 347 9.1393 0.00000 348 9.1798 0.00000 349 9.1943 0.00000 350 9.2082 0.00000 351 9.2214 0.00000 352 9.2570 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9862 2.00000 2 -27.9862 2.00000 3 -27.6480 2.00000 4 -27.6480 2.00000 5 -27.5505 2.00000 6 -27.5504 2.00000 7 -27.5441 2.00000 8 -27.5440 2.00000 9 -23.4719 2.00000 10 -23.4657 2.00000 11 -23.4068 2.00000 12 -23.4003 2.00000 13 -23.1219 2.00000 14 -23.1143 2.00000 15 -23.0597 2.00000 16 -23.0572 2.00000 17 -19.9981 2.00000 18 -19.9640 2.00000 19 -19.9330 2.00000 20 -19.8953 2.00000 21 -19.7684 2.00000 22 -19.7496 2.00000 23 -19.7286 2.00000 24 -19.7263 2.00000 25 -19.6778 2.00000 26 -19.6481 2.00000 27 -19.6269 2.00000 28 -19.6248 2.00000 29 -19.5483 2.00000 30 -19.5437 2.00000 31 -19.5429 2.00000 32 -19.5259 2.00000 33 -19.5226 2.00000 34 -19.5049 2.00000 35 -19.4809 2.00000 36 -19.4799 2.00000 37 -19.3005 2.00000 38 -19.2808 2.00000 39 -19.2380 2.00000 40 -19.2237 2.00000 41 -19.2181 2.00000 42 -19.2123 2.00000 43 -19.1924 2.00000 44 -19.1808 2.00000 45 -19.1769 2.00000 46 -19.1768 2.00000 47 -19.1167 2.00000 48 -19.1073 2.00000 49 -19.0804 2.00000 50 -19.0697 2.00000 51 -18.9603 2.00000 52 -18.9254 2.00000 53 -18.9228 2.00000 54 -18.9178 2.00000 55 -18.8759 2.00000 56 -18.8588 2.00000 57 -18.8585 2.00000 58 -18.8577 2.00000 59 -18.8275 2.00000 60 -18.8064 2.00000 61 -18.7711 2.00000 62 -18.7460 2.00000 63 -13.4355 2.00000 64 -13.4340 2.00000 65 -12.8725 2.00000 66 -12.8681 2.00000 67 -12.7952 2.00000 68 -12.7935 2.00000 69 -12.7312 2.00000 70 -12.7279 2.00000 71 -11.4996 2.00000 72 -11.4987 2.00000 73 -11.4920 2.00000 74 -11.4915 2.00000 75 -11.4604 2.00000 76 -11.4601 2.00000 77 -11.1855 2.00000 78 -11.1811 2.00000 79 -11.1610 2.00000 80 -11.1570 2.00000 81 -11.1552 2.00000 82 -11.1507 2.00000 83 -11.1314 2.00000 84 -11.1252 2.00000 85 -11.0997 2.00000 86 -11.0973 2.00000 87 -11.0706 2.00000 88 -11.0661 2.00000 89 -11.0478 2.00000 90 -11.0423 2.00000 91 -11.0413 2.00000 92 -11.0400 2.00000 93 -11.0315 2.00000 94 -11.0298 2.00000 95 -9.4867 2.00000 96 -9.3046 2.00000 97 -9.2725 2.00000 98 -9.1233 2.00000 99 -9.0369 2.00000 100 -8.8621 2.00000 101 -8.8505 2.00000 102 -8.6165 2.00000 103 -8.0640 2.00000 104 -7.9291 2.00000 105 -7.8613 2.00000 106 -7.7135 2.00000 107 -7.6945 2.00000 108 -7.6584 2.00000 109 -7.6329 2.00000 110 -7.6103 2.00000 111 -7.6056 2.00000 112 -7.4810 2.00000 113 -7.4582 2.00000 114 -7.4477 2.00000 115 -7.4357 2.00000 116 -7.4149 2.00000 117 -7.3913 2.00000 118 -7.3501 2.00000 119 -7.3060 2.00000 120 -7.2952 2.00000 121 -7.2373 2.00000 122 -7.2199 2.00000 123 -7.1948 2.00000 124 -7.0843 2.00000 125 -7.0184 2.00000 126 -6.9683 2.00000 127 -6.9558 2.00000 128 -6.8865 2.00000 129 -6.8183 2.00000 130 -6.7522 2.00000 131 -6.6411 2.00000 132 -6.6339 2.00000 133 -6.6078 2.00000 134 -6.5682 2.00000 135 -6.5415 2.00000 136 -6.5369 2.00000 137 -6.4227 2.00000 138 -6.3680 2.00000 139 -6.3500 2.00000 140 -6.2329 2.00000 141 -6.2248 2.00000 142 -6.1957 2.00000 143 -6.0988 2.00000 144 -6.0810 2.00000 145 -5.9573 2.00000 146 -5.9172 2.00000 147 -5.7314 2.00000 148 -5.7267 2.00000 149 -5.3601 2.00000 150 -5.2640 2.00000 151 -5.2234 2.00000 152 -5.1472 2.00000 153 -4.9309 2.00000 154 -4.8914 2.00000 155 -4.8051 2.00000 156 -4.7846 2.00000 157 -4.7778 2.00000 158 -4.6755 2.00000 159 -4.6464 2.00000 160 -4.5651 2.00000 161 -4.5313 2.00000 162 -4.5213 2.00000 163 -4.5022 2.00000 164 -4.3638 2.00000 165 -4.3392 2.00000 166 -4.3286 2.00000 167 -4.1511 2.00000 168 -4.1146 2.00000 169 -3.8487 2.00000 170 -3.7428 2.00000 171 -3.7392 2.00000 172 -3.6935 2.00000 173 -3.6426 2.00000 174 -3.6357 2.00000 175 -3.5239 2.00000 176 -3.5101 2.00000 177 -3.5002 2.00000 178 -3.4293 2.00000 179 -3.4119 2.00000 180 -3.4098 2.00000 181 -3.2957 2.00000 182 -3.2723 2.00000 183 -3.2367 2.00000 184 -3.2232 2.00000 185 -3.2028 2.00000 186 -3.1773 2.00000 187 -3.1702 2.00000 188 -3.1587 2.00000 189 -3.1104 2.00000 190 -3.1007 2.00000 191 -3.0822 2.00000 192 -3.0165 2.00000 193 -3.0003 2.00000 194 -2.9408 2.00000 195 -2.9135 2.00000 196 -2.8836 2.00000 197 -2.8610 2.00000 198 -2.8145 2.00000 199 -2.7908 2.00000 200 -2.7364 2.00000 201 -2.7329 2.00000 202 -2.6850 2.00000 203 -2.5849 2.00000 204 -2.5746 2.00000 205 -2.5579 2.00000 206 -2.5455 2.00000 207 -2.5285 2.00000 208 -2.4926 2.00000 209 -2.4284 2.00000 210 -2.3781 2.00000 211 -2.3282 2.00000 212 -2.2706 2.00000 213 -2.2631 2.00000 214 -2.2521 2.00000 215 -2.2051 2.00000 216 -2.2009 2.00000 217 -2.1974 2.00000 218 -2.1110 2.00000 219 -2.0694 2.00000 220 -2.0236 2.00000 221 -1.9626 2.00000 222 -1.9561 2.00000 223 -1.9119 2.00000 224 -1.7886 2.00000 225 -1.7660 2.00000 226 -1.7600 2.00000 227 -1.7527 2.00000 228 -1.6984 2.00000 229 -1.5896 2.00000 230 -1.5645 2.00000 231 -1.5439 2.00000 232 -1.5223 2.00000 233 -1.5185 2.00000 234 -1.4561 2.00000 235 -1.4054 2.00000 236 -1.3920 2.00000 237 -1.3474 2.00000 238 -1.2763 2.00000 239 -1.2690 2.00000 240 -1.2598 2.00000 241 -1.2348 2.00000 242 -1.2021 2.00000 243 -1.1815 2.00000 244 -1.1746 2.00000 245 -1.1360 2.00000 246 -1.1154 2.00000 247 -1.0779 2.00000 248 -1.0692 2.00000 249 -1.0648 2.00000 250 -1.0453 2.00000 251 -1.0144 2.00000 252 -1.0046 2.00000 253 -0.9631 2.00000 254 -0.9594 2.00000 255 -0.9575 2.00000 256 -0.9156 2.00000 257 -0.9113 2.00000 258 -0.8924 2.00000 259 -0.8833 2.00000 260 -0.8826 2.00000 261 -0.8763 2.00000 262 -0.8426 2.00000 263 -0.8380 2.00000 264 -0.8041 2.00000 265 -0.7873 2.00000 266 -0.7755 2.00000 267 -0.7719 2.00000 268 -0.7188 2.00000 269 -0.7129 2.00000 270 -0.7009 2.00000 271 -0.6825 2.00000 272 -0.6801 2.00000 273 -0.6533 2.00000 274 -0.6272 2.00000 275 -0.5855 2.00000 276 -0.5614 2.00000 277 -0.5584 2.00000 278 -0.4944 2.00000 279 -0.3693 2.00000 280 -0.3542 2.00000 281 5.1911 0.00000 282 5.4030 0.00000 283 5.4490 0.00000 284 5.9835 0.00000 285 6.5524 0.00000 286 6.6585 0.00000 287 6.8748 0.00000 288 6.9402 0.00000 289 6.9636 0.00000 290 7.1003 0.00000 291 7.1238 0.00000 292 7.1475 0.00000 293 7.2790 0.00000 294 7.3586 0.00000 295 7.3717 0.00000 296 7.3799 0.00000 297 7.4016 0.00000 298 7.4474 0.00000 299 7.4536 0.00000 300 7.5469 0.00000 301 7.5834 0.00000 302 7.7373 0.00000 303 7.7385 0.00000 304 7.7644 0.00000 305 7.7950 0.00000 306 7.8396 0.00000 307 7.8540 0.00000 308 7.9069 0.00000 309 7.9110 0.00000 310 7.9470 0.00000 311 7.9850 0.00000 312 7.9918 0.00000 313 8.0342 0.00000 314 8.0538 0.00000 315 8.0762 0.00000 316 8.0857 0.00000 317 8.1326 0.00000 318 8.1465 0.00000 319 8.1804 0.00000 320 8.2427 0.00000 321 8.2464 0.00000 322 8.2670 0.00000 323 8.4082 0.00000 324 8.4101 0.00000 325 8.4328 0.00000 326 8.4584 0.00000 327 8.4893 0.00000 328 8.5061 0.00000 329 8.5732 0.00000 330 8.5790 0.00000 331 8.6338 0.00000 332 8.6968 0.00000 333 8.6980 0.00000 334 8.7370 0.00000 335 8.7490 0.00000 336 8.7764 0.00000 337 8.7933 0.00000 338 8.8005 0.00000 339 8.8196 0.00000 340 8.8433 0.00000 341 8.9066 0.00000 342 8.9095 0.00000 343 8.9270 0.00000 344 9.0348 0.00000 345 9.0553 0.00000 346 9.0592 0.00000 347 9.0602 0.00000 348 9.0980 0.00000 349 9.1391 0.00000 350 9.2054 0.00000 351 9.2380 0.00000 352 9.2423 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9862 2.00000 2 -27.9862 2.00000 3 -27.6480 2.00000 4 -27.6479 2.00000 5 -27.5505 2.00000 6 -27.5504 2.00000 7 -27.5441 2.00000 8 -27.5440 2.00000 9 -23.4732 2.00000 10 -23.4637 2.00000 11 -23.4049 2.00000 12 -23.4018 2.00000 13 -23.1211 2.00000 14 -23.1157 2.00000 15 -23.0609 2.00000 16 -23.0561 2.00000 17 -20.0057 2.00000 18 -19.9744 2.00000 19 -19.9260 2.00000 20 -19.8846 2.00000 21 -19.7671 2.00000 22 -19.7585 2.00000 23 -19.7221 2.00000 24 -19.7215 2.00000 25 -19.6709 2.00000 26 -19.6560 2.00000 27 -19.6240 2.00000 28 -19.6210 2.00000 29 -19.5534 2.00000 30 -19.5523 2.00000 31 -19.5399 2.00000 32 -19.5392 2.00000 33 -19.5216 2.00000 34 -19.4851 2.00000 35 -19.4817 2.00000 36 -19.4784 2.00000 37 -19.3031 2.00000 38 -19.2750 2.00000 39 -19.2282 2.00000 40 -19.2278 2.00000 41 -19.2176 2.00000 42 -19.2090 2.00000 43 -19.1888 2.00000 44 -19.1887 2.00000 45 -19.1783 2.00000 46 -19.1652 2.00000 47 -19.1176 2.00000 48 -19.1078 2.00000 49 -19.1002 2.00000 50 -19.0616 2.00000 51 -18.9592 2.00000 52 -18.9287 2.00000 53 -18.9230 2.00000 54 -18.9193 2.00000 55 -18.8748 2.00000 56 -18.8609 2.00000 57 -18.8604 2.00000 58 -18.8603 2.00000 59 -18.8266 2.00000 60 -18.8055 2.00000 61 -18.7708 2.00000 62 -18.7458 2.00000 63 -13.4377 2.00000 64 -13.4373 2.00000 65 -12.8749 2.00000 66 -12.8699 2.00000 67 -12.7861 2.00000 68 -12.7853 2.00000 69 -12.7314 2.00000 70 -12.7272 2.00000 71 -11.5001 2.00000 72 -11.4994 2.00000 73 -11.4930 2.00000 74 -11.4911 2.00000 75 -11.4638 2.00000 76 -11.4632 2.00000 77 -11.1859 2.00000 78 -11.1812 2.00000 79 -11.1619 2.00000 80 -11.1564 2.00000 81 -11.1542 2.00000 82 -11.1512 2.00000 83 -11.1324 2.00000 84 -11.1265 2.00000 85 -11.1000 2.00000 86 -11.0961 2.00000 87 -11.0706 2.00000 88 -11.0661 2.00000 89 -11.0464 2.00000 90 -11.0431 2.00000 91 -11.0420 2.00000 92 -11.0406 2.00000 93 -11.0318 2.00000 94 -11.0292 2.00000 95 -9.4475 2.00000 96 -9.2574 2.00000 97 -9.2404 2.00000 98 -9.0941 2.00000 99 -9.0570 2.00000 100 -8.8921 2.00000 101 -8.8858 2.00000 102 -8.7270 2.00000 103 -8.0368 2.00000 104 -7.9665 2.00000 105 -7.9123 2.00000 106 -7.6951 2.00000 107 -7.6903 2.00000 108 -7.6795 2.00000 109 -7.6339 2.00000 110 -7.5978 2.00000 111 -7.5882 2.00000 112 -7.5017 2.00000 113 -7.4882 2.00000 114 -7.4487 2.00000 115 -7.4386 2.00000 116 -7.4183 2.00000 117 -7.3891 2.00000 118 -7.3360 2.00000 119 -7.3076 2.00000 120 -7.2867 2.00000 121 -7.2765 2.00000 122 -7.1862 2.00000 123 -7.1434 2.00000 124 -7.0834 2.00000 125 -7.0339 2.00000 126 -6.9301 2.00000 127 -6.9109 2.00000 128 -6.8987 2.00000 129 -6.7504 2.00000 130 -6.7232 2.00000 131 -6.6846 2.00000 132 -6.6500 2.00000 133 -6.5935 2.00000 134 -6.5852 2.00000 135 -6.5568 2.00000 136 -6.5153 2.00000 137 -6.4014 2.00000 138 -6.3428 2.00000 139 -6.2877 2.00000 140 -6.2784 2.00000 141 -6.2710 2.00000 142 -6.1596 2.00000 143 -6.1357 2.00000 144 -6.1305 2.00000 145 -5.9473 2.00000 146 -5.9284 2.00000 147 -5.7453 2.00000 148 -5.7041 2.00000 149 -5.3535 2.00000 150 -5.2764 2.00000 151 -5.1574 2.00000 152 -5.1311 2.00000 153 -4.9688 2.00000 154 -4.8740 2.00000 155 -4.8214 2.00000 156 -4.8152 2.00000 157 -4.7912 2.00000 158 -4.6577 2.00000 159 -4.6321 2.00000 160 -4.5932 2.00000 161 -4.5647 2.00000 162 -4.5428 2.00000 163 -4.4589 2.00000 164 -4.3594 2.00000 165 -4.3106 2.00000 166 -4.2741 2.00000 167 -4.2266 2.00000 168 -4.2000 2.00000 169 -3.8159 2.00000 170 -3.8043 2.00000 171 -3.7748 2.00000 172 -3.6591 2.00000 173 -3.6067 2.00000 174 -3.5743 2.00000 175 -3.5073 2.00000 176 -3.4672 2.00000 177 -3.4073 2.00000 178 -3.3622 2.00000 179 -3.3570 2.00000 180 -3.3136 2.00000 181 -3.3064 2.00000 182 -3.2682 2.00000 183 -3.2124 2.00000 184 -3.2076 2.00000 185 -3.1955 2.00000 186 -3.1912 2.00000 187 -3.1537 2.00000 188 -3.1489 2.00000 189 -3.1282 2.00000 190 -3.1191 2.00000 191 -3.0760 2.00000 192 -3.0516 2.00000 193 -3.0443 2.00000 194 -2.9754 2.00000 195 -2.9466 2.00000 196 -2.9209 2.00000 197 -2.8943 2.00000 198 -2.8715 2.00000 199 -2.8105 2.00000 200 -2.7761 2.00000 201 -2.7453 2.00000 202 -2.6689 2.00000 203 -2.6319 2.00000 204 -2.6135 2.00000 205 -2.6110 2.00000 206 -2.6040 2.00000 207 -2.5358 2.00000 208 -2.5234 2.00000 209 -2.3999 2.00000 210 -2.3859 2.00000 211 -2.3237 2.00000 212 -2.3036 2.00000 213 -2.2418 2.00000 214 -2.2368 2.00000 215 -2.2032 2.00000 216 -2.1877 2.00000 217 -2.1477 2.00000 218 -2.0285 2.00000 219 -2.0096 2.00000 220 -2.0039 2.00000 221 -1.9635 2.00000 222 -1.9460 2.00000 223 -1.8703 2.00000 224 -1.7837 2.00000 225 -1.7517 2.00000 226 -1.7497 2.00000 227 -1.7428 2.00000 228 -1.7350 2.00000 229 -1.5625 2.00000 230 -1.5566 2.00000 231 -1.5405 2.00000 232 -1.5358 2.00000 233 -1.5148 2.00000 234 -1.4800 2.00000 235 -1.4288 2.00000 236 -1.4056 2.00000 237 -1.3353 2.00000 238 -1.3065 2.00000 239 -1.2741 2.00000 240 -1.2343 2.00000 241 -1.2066 2.00000 242 -1.1948 2.00000 243 -1.1801 2.00000 244 -1.1798 2.00000 245 -1.1491 2.00000 246 -1.1093 2.00000 247 -1.0859 2.00000 248 -1.0680 2.00000 249 -1.0426 2.00000 250 -1.0377 2.00000 251 -1.0054 2.00000 252 -0.9989 2.00000 253 -0.9732 2.00000 254 -0.9489 2.00000 255 -0.9411 2.00000 256 -0.9272 2.00000 257 -0.9143 2.00000 258 -0.9090 2.00000 259 -0.8991 2.00000 260 -0.8933 2.00000 261 -0.8638 2.00000 262 -0.8622 2.00000 263 -0.8483 2.00000 264 -0.8268 2.00000 265 -0.8068 2.00000 266 -0.7974 2.00000 267 -0.7544 2.00000 268 -0.7538 2.00000 269 -0.7363 2.00000 270 -0.7181 2.00000 271 -0.7140 2.00000 272 -0.6560 2.00000 273 -0.6521 2.00000 274 -0.6437 2.00000 275 -0.5713 2.00000 276 -0.5710 2.00000 277 -0.5510 2.00000 278 -0.5367 2.00000 279 -0.3680 2.00000 280 -0.3423 2.00000 281 5.2282 0.00000 282 5.4678 0.00000 283 6.2279 0.00000 284 6.2291 0.00000 285 6.3537 0.00000 286 6.4455 0.00000 287 6.5760 0.00000 288 6.7862 0.00000 289 6.7977 0.00000 290 6.8793 0.00000 291 7.0283 0.00000 292 7.0698 0.00000 293 7.1248 0.00000 294 7.1525 0.00000 295 7.2734 0.00000 296 7.3315 0.00000 297 7.3322 0.00000 298 7.3515 0.00000 299 7.3712 0.00000 300 7.6053 0.00000 301 7.6128 0.00000 302 7.6356 0.00000 303 7.7298 0.00000 304 7.7725 0.00000 305 7.7809 0.00000 306 7.8290 0.00000 307 7.8717 0.00000 308 7.9347 0.00000 309 7.9580 0.00000 310 8.0372 0.00000 311 8.0398 0.00000 312 8.0544 0.00000 313 8.0772 0.00000 314 8.0795 0.00000 315 8.1211 0.00000 316 8.1899 0.00000 317 8.2207 0.00000 318 8.2439 0.00000 319 8.2495 0.00000 320 8.2898 0.00000 321 8.3274 0.00000 322 8.4007 0.00000 323 8.4037 0.00000 324 8.4189 0.00000 325 8.4903 0.00000 326 8.5109 0.00000 327 8.5383 0.00000 328 8.5621 0.00000 329 8.5632 0.00000 330 8.5879 0.00000 331 8.5967 0.00000 332 8.7509 0.00000 333 8.7610 0.00000 334 8.7613 0.00000 335 8.7932 0.00000 336 8.7948 0.00000 337 8.8322 0.00000 338 8.8773 0.00000 339 8.8877 0.00000 340 8.9100 0.00000 341 8.9112 0.00000 342 8.9376 0.00000 343 8.9825 0.00000 344 8.9889 0.00000 345 9.0721 0.00000 346 9.0825 0.00000 347 9.1023 0.00000 348 9.1238 0.00000 349 9.1301 0.00000 350 9.1303 0.00000 351 9.2355 0.00000 352 9.2820 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9862 2.00000 2 -27.9862 2.00000 3 -27.6480 2.00000 4 -27.6480 2.00000 5 -27.5504 2.00000 6 -27.5504 2.00000 7 -27.5441 2.00000 8 -27.5441 2.00000 9 -23.4724 2.00000 10 -23.4646 2.00000 11 -23.4058 2.00000 12 -23.4009 2.00000 13 -23.1217 2.00000 14 -23.1152 2.00000 15 -23.0604 2.00000 16 -23.0567 2.00000 17 -20.0056 2.00000 18 -19.9748 2.00000 19 -19.9260 2.00000 20 -19.8852 2.00000 21 -19.7645 2.00000 22 -19.7575 2.00000 23 -19.7247 2.00000 24 -19.7233 2.00000 25 -19.6693 2.00000 26 -19.6566 2.00000 27 -19.6244 2.00000 28 -19.6228 2.00000 29 -19.5548 2.00000 30 -19.5507 2.00000 31 -19.5399 2.00000 32 -19.5397 2.00000 33 -19.5201 2.00000 34 -19.4890 2.00000 35 -19.4819 2.00000 36 -19.4750 2.00000 37 -19.2996 2.00000 38 -19.2780 2.00000 39 -19.2323 2.00000 40 -19.2237 2.00000 41 -19.2188 2.00000 42 -19.2106 2.00000 43 -19.1918 2.00000 44 -19.1857 2.00000 45 -19.1778 2.00000 46 -19.1671 2.00000 47 -19.1124 2.00000 48 -19.1122 2.00000 49 -19.0920 2.00000 50 -19.0674 2.00000 51 -18.9606 2.00000 52 -18.9289 2.00000 53 -18.9221 2.00000 54 -18.9196 2.00000 55 -18.8754 2.00000 56 -18.8617 2.00000 57 -18.8604 2.00000 58 -18.8585 2.00000 59 -18.8268 2.00000 60 -18.8056 2.00000 61 -18.7709 2.00000 62 -18.7460 2.00000 63 -13.4377 2.00000 64 -13.4373 2.00000 65 -12.8727 2.00000 66 -12.8723 2.00000 67 -12.7860 2.00000 68 -12.7854 2.00000 69 -12.7293 2.00000 70 -12.7291 2.00000 71 -11.5001 2.00000 72 -11.4997 2.00000 73 -11.4924 2.00000 74 -11.4916 2.00000 75 -11.4637 2.00000 76 -11.4634 2.00000 77 -11.1839 2.00000 78 -11.1838 2.00000 79 -11.1614 2.00000 80 -11.1610 2.00000 81 -11.1500 2.00000 82 -11.1498 2.00000 83 -11.1306 2.00000 84 -11.1304 2.00000 85 -11.0977 2.00000 86 -11.0977 2.00000 87 -11.0683 2.00000 88 -11.0682 2.00000 89 -11.0449 2.00000 90 -11.0447 2.00000 91 -11.0416 2.00000 92 -11.0414 2.00000 93 -11.0304 2.00000 94 -11.0303 2.00000 95 -9.4481 2.00000 96 -9.2562 2.00000 97 -9.2380 2.00000 98 -9.0877 2.00000 99 -9.0592 2.00000 100 -8.9023 2.00000 101 -8.8867 2.00000 102 -8.7228 2.00000 103 -8.0355 2.00000 104 -7.9689 2.00000 105 -7.9103 2.00000 106 -7.7020 2.00000 107 -7.6996 2.00000 108 -7.6564 2.00000 109 -7.6372 2.00000 110 -7.5968 2.00000 111 -7.5686 2.00000 112 -7.5617 2.00000 113 -7.5016 2.00000 114 -7.4360 2.00000 115 -7.4161 2.00000 116 -7.3900 2.00000 117 -7.3747 2.00000 118 -7.3605 2.00000 119 -7.2984 2.00000 120 -7.2782 2.00000 121 -7.2736 2.00000 122 -7.1914 2.00000 123 -7.1568 2.00000 124 -7.0824 2.00000 125 -7.0523 2.00000 126 -6.9216 2.00000 127 -6.8992 2.00000 128 -6.8919 2.00000 129 -6.7637 2.00000 130 -6.7352 2.00000 131 -6.6902 2.00000 132 -6.6751 2.00000 133 -6.5812 2.00000 134 -6.5556 2.00000 135 -6.5515 2.00000 136 -6.5444 2.00000 137 -6.3840 2.00000 138 -6.3068 2.00000 139 -6.3040 2.00000 140 -6.2936 2.00000 141 -6.2674 2.00000 142 -6.1516 2.00000 143 -6.1468 2.00000 144 -6.1356 2.00000 145 -5.9422 2.00000 146 -5.9317 2.00000 147 -5.7334 2.00000 148 -5.7171 2.00000 149 -5.3279 2.00000 150 -5.2865 2.00000 151 -5.1601 2.00000 152 -5.1552 2.00000 153 -4.9240 2.00000 154 -4.9221 2.00000 155 -4.8267 2.00000 156 -4.7930 2.00000 157 -4.7493 2.00000 158 -4.7213 2.00000 159 -4.5984 2.00000 160 -4.5797 2.00000 161 -4.5774 2.00000 162 -4.5515 2.00000 163 -4.4220 2.00000 164 -4.4119 2.00000 165 -4.3097 2.00000 166 -4.2808 2.00000 167 -4.2316 2.00000 168 -4.1944 2.00000 169 -3.8218 2.00000 170 -3.8080 2.00000 171 -3.7668 2.00000 172 -3.6456 2.00000 173 -3.5951 2.00000 174 -3.5947 2.00000 175 -3.5180 2.00000 176 -3.4518 2.00000 177 -3.3885 2.00000 178 -3.3537 2.00000 179 -3.3516 2.00000 180 -3.3413 2.00000 181 -3.3226 2.00000 182 -3.2535 2.00000 183 -3.2309 2.00000 184 -3.2168 2.00000 185 -3.1974 2.00000 186 -3.1796 2.00000 187 -3.1671 2.00000 188 -3.1325 2.00000 189 -3.1193 2.00000 190 -3.1061 2.00000 191 -3.0743 2.00000 192 -3.0595 2.00000 193 -3.0418 2.00000 194 -2.9581 2.00000 195 -2.9406 2.00000 196 -2.9204 2.00000 197 -2.8791 2.00000 198 -2.8646 2.00000 199 -2.7870 2.00000 200 -2.7813 2.00000 201 -2.7444 2.00000 202 -2.7368 2.00000 203 -2.6354 2.00000 204 -2.6310 2.00000 205 -2.6067 2.00000 206 -2.5823 2.00000 207 -2.5386 2.00000 208 -2.5304 2.00000 209 -2.3925 2.00000 210 -2.3608 2.00000 211 -2.3198 2.00000 212 -2.3001 2.00000 213 -2.2546 2.00000 214 -2.2461 2.00000 215 -2.1885 2.00000 216 -2.1798 2.00000 217 -2.1641 2.00000 218 -2.0445 2.00000 219 -2.0389 2.00000 220 -1.9693 2.00000 221 -1.9576 2.00000 222 -1.9521 2.00000 223 -1.8773 2.00000 224 -1.7779 2.00000 225 -1.7659 2.00000 226 -1.7573 2.00000 227 -1.7482 2.00000 228 -1.7361 2.00000 229 -1.5670 2.00000 230 -1.5486 2.00000 231 -1.5430 2.00000 232 -1.5351 2.00000 233 -1.4889 2.00000 234 -1.4761 2.00000 235 -1.4332 2.00000 236 -1.3985 2.00000 237 -1.3388 2.00000 238 -1.3184 2.00000 239 -1.2721 2.00000 240 -1.2294 2.00000 241 -1.2087 2.00000 242 -1.1948 2.00000 243 -1.1831 2.00000 244 -1.1799 2.00000 245 -1.1310 2.00000 246 -1.1274 2.00000 247 -1.0949 2.00000 248 -1.0538 2.00000 249 -1.0495 2.00000 250 -1.0271 2.00000 251 -1.0031 2.00000 252 -0.9945 2.00000 253 -0.9896 2.00000 254 -0.9858 2.00000 255 -0.9482 2.00000 256 -0.9341 2.00000 257 -0.9060 2.00000 258 -0.8954 2.00000 259 -0.8934 2.00000 260 -0.8800 2.00000 261 -0.8586 2.00000 262 -0.8398 2.00000 263 -0.8210 2.00000 264 -0.8168 2.00000 265 -0.8021 2.00000 266 -0.7931 2.00000 267 -0.7905 2.00000 268 -0.7649 2.00000 269 -0.7251 2.00000 270 -0.7213 2.00000 271 -0.7057 2.00000 272 -0.6801 2.00000 273 -0.6508 2.00000 274 -0.6462 2.00000 275 -0.6018 2.00000 276 -0.5762 2.00000 277 -0.5610 2.00000 278 -0.4849 2.00000 279 -0.3686 2.00000 280 -0.3598 2.00000 281 5.3983 0.00000 282 5.7004 0.00000 283 5.8010 0.00000 284 5.8799 0.00000 285 6.4073 0.00000 286 6.4789 0.00000 287 6.6236 0.00000 288 6.7543 0.00000 289 6.7616 0.00000 290 6.9077 0.00000 291 7.0948 0.00000 292 7.0987 0.00000 293 7.1801 0.00000 294 7.2755 0.00000 295 7.3101 0.00000 296 7.3702 0.00000 297 7.3736 0.00000 298 7.4622 0.00000 299 7.5136 0.00000 300 7.5196 0.00000 301 7.5932 0.00000 302 7.6417 0.00000 303 7.6564 0.00000 304 7.7948 0.00000 305 7.8241 0.00000 306 7.8385 0.00000 307 7.8894 0.00000 308 7.9184 0.00000 309 7.9190 0.00000 310 7.9582 0.00000 311 8.0281 0.00000 312 8.0396 0.00000 313 8.0662 0.00000 314 8.1102 0.00000 315 8.1274 0.00000 316 8.1697 0.00000 317 8.2009 0.00000 318 8.2129 0.00000 319 8.2543 0.00000 320 8.2603 0.00000 321 8.3718 0.00000 322 8.3756 0.00000 323 8.4072 0.00000 324 8.4250 0.00000 325 8.4732 0.00000 326 8.4753 0.00000 327 8.5107 0.00000 328 8.5280 0.00000 329 8.5503 0.00000 330 8.5780 0.00000 331 8.6382 0.00000 332 8.6394 0.00000 333 8.6725 0.00000 334 8.7145 0.00000 335 8.7656 0.00000 336 8.7957 0.00000 337 8.8121 0.00000 338 8.8151 0.00000 339 8.8547 0.00000 340 8.9255 0.00000 341 8.9430 0.00000 342 8.9953 0.00000 343 9.0442 0.00000 344 9.0497 0.00000 345 9.0971 0.00000 346 9.1042 0.00000 347 9.1550 0.00000 348 9.1557 0.00000 349 9.1690 0.00000 350 9.1899 0.00000 351 9.1937 0.00000 352 9.2804 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9862 2.00000 2 -27.9862 2.00000 3 -27.6480 2.00000 4 -27.6480 2.00000 5 -27.5505 2.00000 6 -27.5504 2.00000 7 -27.5441 2.00000 8 -27.5440 2.00000 9 -23.4716 2.00000 10 -23.4654 2.00000 11 -23.4067 2.00000 12 -23.4001 2.00000 13 -23.1223 2.00000 14 -23.1146 2.00000 15 -23.0599 2.00000 16 -23.0573 2.00000 17 -20.0062 2.00000 18 -19.9741 2.00000 19 -19.9264 2.00000 20 -19.8846 2.00000 21 -19.7619 2.00000 22 -19.7582 2.00000 23 -19.7281 2.00000 24 -19.7238 2.00000 25 -19.6664 2.00000 26 -19.6570 2.00000 27 -19.6247 2.00000 28 -19.6240 2.00000 29 -19.5542 2.00000 30 -19.5518 2.00000 31 -19.5441 2.00000 32 -19.5344 2.00000 33 -19.5195 2.00000 34 -19.4929 2.00000 35 -19.4819 2.00000 36 -19.4722 2.00000 37 -19.2955 2.00000 38 -19.2803 2.00000 39 -19.2380 2.00000 40 -19.2215 2.00000 41 -19.2181 2.00000 42 -19.2116 2.00000 43 -19.1940 2.00000 44 -19.1813 2.00000 45 -19.1784 2.00000 46 -19.1699 2.00000 47 -19.1156 2.00000 48 -19.1026 2.00000 49 -19.0891 2.00000 50 -19.0731 2.00000 51 -18.9599 2.00000 52 -18.9289 2.00000 53 -18.9231 2.00000 54 -18.9202 2.00000 55 -18.8761 2.00000 56 -18.8624 2.00000 57 -18.8584 2.00000 58 -18.8584 2.00000 59 -18.8268 2.00000 60 -18.8057 2.00000 61 -18.7709 2.00000 62 -18.7462 2.00000 63 -13.4381 2.00000 64 -13.4369 2.00000 65 -12.8745 2.00000 66 -12.8704 2.00000 67 -12.7868 2.00000 68 -12.7844 2.00000 69 -12.7314 2.00000 70 -12.7270 2.00000 71 -11.5001 2.00000 72 -11.4998 2.00000 73 -11.4938 2.00000 74 -11.4903 2.00000 75 -11.4636 2.00000 76 -11.4634 2.00000 77 -11.1858 2.00000 78 -11.1813 2.00000 79 -11.1615 2.00000 80 -11.1572 2.00000 81 -11.1548 2.00000 82 -11.1507 2.00000 83 -11.1333 2.00000 84 -11.1259 2.00000 85 -11.0996 2.00000 86 -11.0971 2.00000 87 -11.0709 2.00000 88 -11.0656 2.00000 89 -11.0466 2.00000 90 -11.0427 2.00000 91 -11.0427 2.00000 92 -11.0403 2.00000 93 -11.0318 2.00000 94 -11.0290 2.00000 95 -9.4487 2.00000 96 -9.2540 2.00000 97 -9.2352 2.00000 98 -9.0784 2.00000 99 -9.0669 2.00000 100 -8.9041 2.00000 101 -8.8953 2.00000 102 -8.7179 2.00000 103 -8.0380 2.00000 104 -7.9661 2.00000 105 -7.9090 2.00000 106 -7.7173 2.00000 107 -7.6827 2.00000 108 -7.6702 2.00000 109 -7.6337 2.00000 110 -7.6074 2.00000 111 -7.5893 2.00000 112 -7.5023 2.00000 113 -7.4980 2.00000 114 -7.4407 2.00000 115 -7.4383 2.00000 116 -7.4027 2.00000 117 -7.3836 2.00000 118 -7.3179 2.00000 119 -7.2892 2.00000 120 -7.2890 2.00000 121 -7.2747 2.00000 122 -7.1829 2.00000 123 -7.1812 2.00000 124 -7.1020 2.00000 125 -7.0314 2.00000 126 -6.9116 2.00000 127 -6.8953 2.00000 128 -6.8835 2.00000 129 -6.7843 2.00000 130 -6.7576 2.00000 131 -6.6761 2.00000 132 -6.6356 2.00000 133 -6.6231 2.00000 134 -6.6224 2.00000 135 -6.5262 2.00000 136 -6.5055 2.00000 137 -6.3669 2.00000 138 -6.3080 2.00000 139 -6.3057 2.00000 140 -6.2925 2.00000 141 -6.2660 2.00000 142 -6.1768 2.00000 143 -6.1348 2.00000 144 -6.1285 2.00000 145 -5.9576 2.00000 146 -5.9123 2.00000 147 -5.7324 2.00000 148 -5.7249 2.00000 149 -5.3384 2.00000 150 -5.2291 2.00000 151 -5.2015 2.00000 152 -5.1516 2.00000 153 -4.9458 2.00000 154 -4.9150 2.00000 155 -4.8257 2.00000 156 -4.8021 2.00000 157 -4.7775 2.00000 158 -4.6544 2.00000 159 -4.6155 2.00000 160 -4.5754 2.00000 161 -4.5663 2.00000 162 -4.5575 2.00000 163 -4.4632 2.00000 164 -4.3985 2.00000 165 -4.3039 2.00000 166 -4.2889 2.00000 167 -4.2262 2.00000 168 -4.2007 2.00000 169 -3.8146 2.00000 170 -3.8076 2.00000 171 -3.7801 2.00000 172 -3.6403 2.00000 173 -3.6190 2.00000 174 -3.5723 2.00000 175 -3.4892 2.00000 176 -3.4420 2.00000 177 -3.3868 2.00000 178 -3.3766 2.00000 179 -3.3459 2.00000 180 -3.3361 2.00000 181 -3.3176 2.00000 182 -3.2776 2.00000 183 -3.2367 2.00000 184 -3.2137 2.00000 185 -3.1782 2.00000 186 -3.1700 2.00000 187 -3.1631 2.00000 188 -3.1232 2.00000 189 -3.1171 2.00000 190 -3.1027 2.00000 191 -3.0904 2.00000 192 -3.0544 2.00000 193 -3.0386 2.00000 194 -2.9857 2.00000 195 -2.9549 2.00000 196 -2.9423 2.00000 197 -2.8749 2.00000 198 -2.8346 2.00000 199 -2.7986 2.00000 200 -2.7692 2.00000 201 -2.7359 2.00000 202 -2.7243 2.00000 203 -2.6390 2.00000 204 -2.6298 2.00000 205 -2.6148 2.00000 206 -2.5698 2.00000 207 -2.5343 2.00000 208 -2.5223 2.00000 209 -2.4298 2.00000 210 -2.3471 2.00000 211 -2.3112 2.00000 212 -2.2966 2.00000 213 -2.2668 2.00000 214 -2.2419 2.00000 215 -2.1978 2.00000 216 -2.1696 2.00000 217 -2.1603 2.00000 218 -2.0575 2.00000 219 -2.0003 2.00000 220 -1.9946 2.00000 221 -1.9646 2.00000 222 -1.9636 2.00000 223 -1.8806 2.00000 224 -1.7865 2.00000 225 -1.7715 2.00000 226 -1.7595 2.00000 227 -1.7499 2.00000 228 -1.7370 2.00000 229 -1.5639 2.00000 230 -1.5471 2.00000 231 -1.5399 2.00000 232 -1.5340 2.00000 233 -1.4775 2.00000 234 -1.4728 2.00000 235 -1.4244 2.00000 236 -1.3951 2.00000 237 -1.3421 2.00000 238 -1.3069 2.00000 239 -1.2641 2.00000 240 -1.2612 2.00000 241 -1.2219 2.00000 242 -1.2148 2.00000 243 -1.1839 2.00000 244 -1.1803 2.00000 245 -1.1530 2.00000 246 -1.1320 2.00000 247 -1.0751 2.00000 248 -1.0646 2.00000 249 -1.0446 2.00000 250 -1.0159 2.00000 251 -1.0065 2.00000 252 -0.9977 2.00000 253 -0.9535 2.00000 254 -0.9530 2.00000 255 -0.9250 2.00000 256 -0.9203 2.00000 257 -0.9186 2.00000 258 -0.9157 2.00000 259 -0.8944 2.00000 260 -0.8663 2.00000 261 -0.8657 2.00000 262 -0.8574 2.00000 263 -0.8573 2.00000 264 -0.8244 2.00000 265 -0.8159 2.00000 266 -0.7857 2.00000 267 -0.7614 2.00000 268 -0.7421 2.00000 269 -0.7269 2.00000 270 -0.7222 2.00000 271 -0.7057 2.00000 272 -0.6790 2.00000 273 -0.6507 2.00000 274 -0.6486 2.00000 275 -0.6196 2.00000 276 -0.5930 2.00000 277 -0.5534 2.00000 278 -0.4898 2.00000 279 -0.3585 2.00000 280 -0.3578 2.00000 281 5.4843 0.00000 282 5.7242 0.00000 283 5.9525 0.00000 284 5.9950 0.00000 285 6.0554 0.00000 286 6.2258 0.00000 287 6.3637 0.00000 288 6.7181 0.00000 289 7.0008 0.00000 290 7.0135 0.00000 291 7.1654 0.00000 292 7.2182 0.00000 293 7.2400 0.00000 294 7.2972 0.00000 295 7.3368 0.00000 296 7.3844 0.00000 297 7.3988 0.00000 298 7.4039 0.00000 299 7.4572 0.00000 300 7.5836 0.00000 301 7.6174 0.00000 302 7.6644 0.00000 303 7.7677 0.00000 304 7.7699 0.00000 305 7.7863 0.00000 306 7.8496 0.00000 307 7.8914 0.00000 308 7.8993 0.00000 309 7.9061 0.00000 310 7.9887 0.00000 311 8.0106 0.00000 312 8.0582 0.00000 313 8.0747 0.00000 314 8.1309 0.00000 315 8.1316 0.00000 316 8.1510 0.00000 317 8.1599 0.00000 318 8.2284 0.00000 319 8.2344 0.00000 320 8.2745 0.00000 321 8.3020 0.00000 322 8.3387 0.00000 323 8.3789 0.00000 324 8.3847 0.00000 325 8.4193 0.00000 326 8.4368 0.00000 327 8.4652 0.00000 328 8.5530 0.00000 329 8.5715 0.00000 330 8.6075 0.00000 331 8.6187 0.00000 332 8.6641 0.00000 333 8.7152 0.00000 334 8.7694 0.00000 335 8.7747 0.00000 336 8.7965 0.00000 337 8.8027 0.00000 338 8.8584 0.00000 339 8.8757 0.00000 340 8.8918 0.00000 341 8.9115 0.00000 342 8.9201 0.00000 343 8.9393 0.00000 344 9.0523 0.00000 345 9.0564 0.00000 346 9.1109 0.00000 347 9.1785 0.00000 348 9.2131 0.00000 349 9.2253 0.00000 350 9.2349 0.00000 351 9.2628 0.00000 352 9.2689 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.152 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.152 -2.161 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.726 0.000 -0.000 -16.480 0.000 -0.000 -0.001 -0.001 0.000 -16.728 0.001 0.000 -16.483 0.001 -0.001 -0.001 -0.000 0.001 -16.727 -0.000 0.001 -16.482 0.000 0.000 -16.480 0.000 -0.000 -16.231 0.000 -0.000 -0.001 -0.001 0.000 -16.483 0.001 0.000 -16.233 0.001 -0.001 -0.001 -0.000 0.001 -16.482 -0.000 0.001 -16.232 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.224 0.000 0.085 0.013 0.000 -0.073 -0.000 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.400 0.000 0.000 -1.371 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.018 0.085 0.000 3.233 0.004 0.000 -1.240 0.006 0.000 0.000 0.033 -0.014 -0.005 -0.025 0.013 0.000 0.004 3.333 0.000 0.006 -1.323 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.371 0.000 0.000 1.355 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.073 0.000 -1.240 0.006 0.000 1.257 -0.016 0.000 0.000 -0.027 0.014 0.004 0.025 -0.000 0.000 0.006 -1.323 0.000 -0.016 1.323 0.000 0.000 0.014 0.008 0.012 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.012 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2997658 Edisp (eV): -12.71515 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.70442 1160.70442 1160.70442 Ewald -5425.41081 -8337.24145 -7295.46629 0.00000 0.00000 408.38212 Hartree 5823.24582 3870.85260 4331.66398 0.00000 0.00000 271.97808 E(xc) -2509.67756 -2514.25782 -2510.91730 0.00014 0.00002 1.26623 Local -8686.15660 -4034.01619 -5331.55405 0.00180 0.00000 -656.62938 n-local -688.08864 -696.88496 -688.44564 -0.01437 -0.00016 -1.84390 augment 157.14317 170.47369 156.19662 -0.00198 0.00015 -0.67961 Kinetic 10182.06748 10395.10071 10190.96076 0.06246 0.00112 -22.75878 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83526 -14.92826 -13.59993 -0.00000 0.00000 0.34350 ------------------------------------------------------------------------------------- Total -0.00800 -0.19726 -0.45744 0.00000 0.00000 0.05827 in kB -0.00861 -0.21245 -0.49265 0.00000 0.00000 0.06275 external pressure = -0.24 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.66 direct lattice vectors reciprocal lattice vectors 19.738131533 0.000000000 -0.107940088 0.050688754 -0.062534606 0.004644140 9.869065766 7.995572917 -0.053970044 0.000000000 0.125069211 0.000000000 -0.864090463 0.000000000 9.431169177 0.000580135 0.000000000 0.106084545 length of vectors 19.738426672 12.701596677 9.470670746 0.080631847 0.125069211 0.106086131 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.131E-04 0.491E+02 0.127E+03 -.136E-10 -.496E+02 0.564E+00 0.000E+00 0.497E+00 0.232E-02 -.150E-06 0.312E-02 0.127E+03 -.131E-04 -.491E+02 -.127E+03 0.123E-10 0.496E+02 -.564E+00 0.000E+00 -.497E+00 -.232E-02 0.150E-06 -.312E-02 -.133E+03 0.478E-06 0.591E+02 0.133E+03 0.115E-10 -.593E+02 0.660E+00 -.847E-21 0.181E+00 0.324E-03 0.524E-07 0.173E-04 0.133E+03 -.478E-06 -.591E+02 -.133E+03 -.119E-10 0.593E+02 -.660E+00 0.847E-21 -.181E+00 -.324E-03 -.524E-07 -.173E-04 -.350E+02 -.763E+02 -.646E+02 0.344E+02 0.757E+02 0.651E+02 0.483E+00 0.585E+00 -.444E+00 0.265E-02 -.126E-02 -.344E-02 0.350E+02 -.763E+02 0.646E+02 -.344E+02 0.757E+02 -.651E+02 -.483E+00 0.585E+00 0.444E+00 -.265E-02 -.126E-02 0.344E-02 0.350E+02 0.763E+02 0.646E+02 -.344E+02 -.757E+02 -.651E+02 -.483E+00 -.585E+00 0.444E+00 -.265E-02 0.126E-02 0.344E-02 -.350E+02 0.763E+02 -.646E+02 0.344E+02 -.757E+02 0.651E+02 0.483E+00 -.585E+00 -.444E+00 0.265E-02 0.126E-02 -.344E-02 -.728E-12 0.140E-13 -.216E-11 0.972E-12 0.112E-11 -.870E-12 0.126E-28 0.000E+00 0.000E+00 0.366E-13 0.241E-12 -.197E-12 0.772E-13 0.642E-13 0.164E-13 -.198E-13 -.173E-12 0.168E-12 -.126E-28 0.000E+00 0.000E+00 -.106E-11 -.652E-12 -.235E-12 -.596E-13 -.128E-13 -.377E-13 -.140E-11 0.619E-12 0.544E-12 0.000E+00 0.000E+00 0.000E+00 -.665E-14 -.316E-12 -.421E-12 -.451E-12 -.417E-12 0.187E-11 -.623E-12 -.162E-12 -.121E-12 -.757E-28 0.000E+00 0.000E+00 0.314E-12 0.271E-12 0.117E-11 -.155E+01 0.129E+01 0.302E+01 0.150E+01 -.114E+01 -.343E+01 0.532E-01 -.120E+00 0.387E+00 -.139E-03 -.447E-03 0.113E-02 0.155E+01 0.129E+01 -.302E+01 -.150E+01 -.114E+01 0.343E+01 -.532E-01 -.120E+00 -.387E+00 0.139E-03 -.447E-03 -.113E-02 0.155E+01 -.129E+01 -.302E+01 -.150E+01 0.114E+01 0.343E+01 -.532E-01 0.120E+00 -.387E+00 0.139E-03 0.447E-03 -.113E-02 -.155E+01 -.129E+01 0.302E+01 0.150E+01 0.114E+01 -.343E+01 0.532E-01 0.120E+00 0.387E+00 -.139E-03 0.447E-03 0.113E-02 -.547E+02 -.402E+00 -.326E+01 0.538E+02 -.135E+01 0.402E+01 0.993E+00 0.175E+01 -.785E+00 0.201E-02 0.710E-04 0.528E-03 0.547E+02 -.402E+00 0.326E+01 -.538E+02 -.135E+01 -.402E+01 -.993E+00 0.175E+01 0.785E+00 -.201E-02 0.710E-04 -.528E-03 0.547E+02 0.402E+00 0.326E+01 -.538E+02 0.135E+01 -.402E+01 -.993E+00 -.175E+01 0.785E+00 -.201E-02 -.710E-04 -.528E-03 -.547E+02 0.402E+00 -.326E+01 0.538E+02 0.135E+01 0.402E+01 0.993E+00 -.175E+01 -.785E+00 0.201E-02 -.710E-04 0.528E-03 0.485E+02 0.206E+01 0.104E+02 -.509E+02 -.834E+00 -.103E+02 0.244E+01 -.121E+01 -.143E+00 -.317E-02 -.823E-03 -.661E-03 -.485E+02 0.206E+01 -.104E+02 0.509E+02 -.834E+00 0.103E+02 -.244E+01 -.121E+01 0.143E+00 0.317E-02 -.823E-03 0.661E-03 -.485E+02 -.206E+01 -.104E+02 0.509E+02 0.834E+00 0.103E+02 -.244E+01 0.121E+01 0.143E+00 0.317E-02 0.823E-03 0.661E-03 0.485E+02 -.206E+01 0.104E+02 -.509E+02 0.834E+00 -.103E+02 0.244E+01 0.121E+01 -.143E+00 -.317E-02 0.823E-03 -.661E-03 0.126E+02 -.661E-05 -.542E+02 -.131E+02 0.265E-11 0.544E+02 0.408E+00 -.542E-19 -.207E+00 0.652E-03 0.116E-06 0.485E-02 -.126E+02 0.661E-05 0.542E+02 0.131E+02 -.390E-11 -.544E+02 -.408E+00 0.542E-19 0.207E+00 -.652E-03 -.116E-06 -.485E-02 0.322E+02 -.157E-05 0.734E+02 -.327E+02 -.281E-11 -.739E+02 0.599E+00 0.542E-19 0.577E+00 0.989E-04 0.122E-06 -.103E-03 -.322E+02 0.157E-05 -.734E+02 0.327E+02 0.261E-11 0.739E+02 -.599E+00 -.542E-19 -.577E+00 -.989E-04 -.122E-06 0.103E-03 0.189E+02 -.783E+02 0.295E+02 -.192E+02 0.785E+02 -.299E+02 0.294E+00 -.131E+00 0.313E+00 0.230E-02 0.885E-04 0.701E-03 -.189E+02 -.783E+02 -.295E+02 0.192E+02 0.785E+02 0.299E+02 -.294E+00 -.131E+00 -.313E+00 -.230E-02 0.887E-04 -.701E-03 -.189E+02 0.783E+02 -.295E+02 0.192E+02 -.785E+02 0.299E+02 -.294E+00 0.131E+00 -.313E+00 -.230E-02 -.885E-04 -.701E-03 0.189E+02 0.783E+02 0.295E+02 -.192E+02 -.785E+02 -.299E+02 0.294E+00 0.131E+00 0.313E+00 0.230E-02 -.887E-04 0.701E-03 0.252E+02 -.218E+03 0.966E+02 -.353E+02 0.253E+03 -.116E+03 0.101E+02 -.357E+02 0.196E+02 0.321E-02 -.735E-03 -.175E-02 -.252E+02 -.218E+03 -.966E+02 0.353E+02 0.253E+03 0.116E+03 -.101E+02 -.357E+02 -.196E+02 -.321E-02 -.735E-03 0.175E-02 -.252E+02 0.218E+03 -.966E+02 0.353E+02 -.253E+03 0.116E+03 -.101E+02 0.357E+02 -.196E+02 -.321E-02 0.735E-03 0.175E-02 0.252E+02 0.218E+03 0.966E+02 -.353E+02 -.253E+03 -.116E+03 0.101E+02 0.357E+02 0.196E+02 0.321E-02 0.735E-03 -.175E-02 0.665E+01 0.225E+03 0.113E+03 -.152E+02 -.261E+03 -.135E+03 0.859E+01 0.362E+02 0.219E+02 0.255E-03 -.396E-03 0.159E-02 -.665E+01 0.225E+03 -.113E+03 0.152E+02 -.261E+03 0.135E+03 -.859E+01 0.362E+02 -.219E+02 -.255E-03 -.396E-03 -.159E-02 -.665E+01 -.225E+03 -.113E+03 0.152E+02 0.261E+03 0.135E+03 -.859E+01 -.362E+02 -.219E+02 -.255E-03 0.396E-03 -.159E-02 0.665E+01 -.225E+03 0.113E+03 -.152E+02 0.261E+03 -.135E+03 0.859E+01 -.362E+02 0.219E+02 0.255E-03 0.396E-03 0.159E-02 0.354E+02 0.433E+01 -.234E+03 -.498E+02 -.526E+01 0.276E+03 0.144E+02 0.917E+00 -.415E+02 0.288E-02 -.424E-03 -.305E-02 -.354E+02 0.433E+01 0.234E+03 0.498E+02 -.526E+01 -.276E+03 -.144E+02 0.917E+00 0.415E+02 -.288E-02 -.424E-03 0.305E-02 -.354E+02 -.433E+01 0.234E+03 0.498E+02 0.526E+01 -.276E+03 -.144E+02 -.917E+00 0.415E+02 -.288E-02 0.424E-03 0.305E-02 0.354E+02 -.433E+01 -.234E+03 -.498E+02 0.526E+01 0.276E+03 0.144E+02 -.917E+00 -.415E+02 0.288E-02 0.424E-03 -.305E-02 -.116E+02 -.201E+03 0.106E+03 0.312E+01 0.235E+03 -.123E+03 0.850E+01 -.339E+02 0.177E+02 0.192E-02 -.675E-03 0.132E-02 0.116E+02 -.201E+03 -.106E+03 -.312E+01 0.235E+03 0.123E+03 -.850E+01 -.339E+02 -.177E+02 -.192E-02 -.675E-03 -.132E-02 0.116E+02 0.201E+03 -.106E+03 -.312E+01 -.235E+03 0.123E+03 -.850E+01 0.339E+02 -.177E+02 -.192E-02 0.675E-03 -.132E-02 -.116E+02 0.201E+03 0.106E+03 0.312E+01 -.235E+03 -.123E+03 0.850E+01 0.339E+02 0.177E+02 0.192E-02 0.675E-03 0.132E-02 0.142E+02 0.195E+03 0.108E+03 -.250E+02 -.227E+03 -.126E+03 0.109E+02 0.324E+02 0.176E+02 0.191E-02 -.123E-03 0.272E-03 -.142E+02 0.195E+03 -.108E+03 0.250E+02 -.227E+03 0.126E+03 -.109E+02 0.324E+02 -.176E+02 -.191E-02 -.123E-03 -.271E-03 -.142E+02 -.195E+03 -.108E+03 0.250E+02 0.227E+03 0.126E+03 -.109E+02 -.324E+02 -.176E+02 -.191E-02 0.123E-03 -.272E-03 0.142E+02 -.195E+03 0.108E+03 -.250E+02 0.227E+03 -.126E+03 0.109E+02 -.324E+02 0.176E+02 0.191E-02 0.123E-03 0.271E-03 0.287E+02 -.244E+01 -.219E+03 -.413E+02 0.324E+01 0.258E+03 0.126E+02 -.787E+00 -.388E+02 0.232E-02 -.200E-02 0.285E-02 -.287E+02 -.244E+01 0.219E+03 0.413E+02 0.324E+01 -.258E+03 -.126E+02 -.787E+00 0.388E+02 -.232E-02 -.200E-02 -.285E-02 -.287E+02 0.244E+01 0.219E+03 0.413E+02 -.324E+01 -.258E+03 -.126E+02 0.787E+00 0.388E+02 -.232E-02 0.200E-02 -.285E-02 0.287E+02 0.244E+01 -.219E+03 -.413E+02 -.324E+01 0.258E+03 0.126E+02 0.787E+00 -.388E+02 0.232E-02 0.200E-02 0.285E-02 -.246E+03 -.491E+02 -.112E+02 0.287E+03 0.557E+02 0.152E+02 -.405E+02 -.653E+01 -.395E+01 -.812E-03 -.383E-03 0.557E-03 0.246E+03 -.491E+02 0.112E+02 -.287E+03 0.557E+02 -.152E+02 0.405E+02 -.653E+01 0.395E+01 0.812E-03 -.382E-03 -.557E-03 0.246E+03 0.491E+02 0.112E+02 -.287E+03 -.557E+02 -.152E+02 0.405E+02 0.653E+01 0.395E+01 0.812E-03 0.383E-03 -.557E-03 -.246E+03 0.491E+02 -.112E+02 0.287E+03 -.557E+02 0.152E+02 -.405E+02 0.653E+01 -.395E+01 -.812E-03 0.382E-03 0.557E-03 -.272E+03 0.179E+02 -.102E+01 0.320E+03 -.193E+02 0.185E+01 -.471E+02 0.143E+01 -.862E+00 0.834E-04 0.317E-03 0.484E-03 0.272E+03 0.179E+02 0.102E+01 -.320E+03 -.193E+02 -.185E+01 0.471E+02 0.143E+01 0.862E+00 -.832E-04 0.317E-03 -.484E-03 0.272E+03 -.179E+02 0.102E+01 -.320E+03 0.193E+02 -.185E+01 0.471E+02 -.143E+01 0.862E+00 -.834E-04 -.317E-03 -.484E-03 -.272E+03 -.179E+02 -.102E+01 0.320E+03 0.193E+02 0.185E+01 -.471E+02 -.143E+01 -.862E+00 0.832E-04 -.317E-03 0.484E-03 -.788E+01 -.288E-05 -.116E+03 -.594E+01 -.368E-11 0.831E+02 0.138E+02 0.542E-19 0.327E+02 -.993E-03 0.256E-07 0.622E-02 0.788E+01 0.288E-05 0.116E+03 0.594E+01 0.252E-11 -.831E+02 -.138E+02 -.542E-19 -.327E+02 0.993E-03 -.256E-07 -.622E-02 -.167E+00 0.222E-05 -.105E+03 -.385E+01 0.397E-12 0.725E+02 0.403E+01 0.000E+00 0.331E+02 0.212E-02 -.333E-07 -.231E-02 0.167E+00 -.222E-05 0.105E+03 0.385E+01 0.515E-11 -.725E+02 -.403E+01 0.000E+00 -.331E+02 -.212E-02 0.333E-07 0.231E-02 0.225E+02 0.522E+02 -.656E+00 -.280E+02 -.197E+02 -.856E+01 0.551E+01 -.324E+02 0.925E+01 0.237E-02 -.107E-02 0.751E-04 -.225E+02 0.522E+02 0.656E+00 0.280E+02 -.197E+02 0.856E+01 -.551E+01 -.324E+02 -.925E+01 -.237E-02 -.107E-02 -.751E-04 -.225E+02 -.522E+02 0.656E+00 0.280E+02 0.197E+02 0.856E+01 -.551E+01 0.324E+02 -.925E+01 -.237E-02 0.107E-02 -.751E-04 0.225E+02 -.522E+02 -.656E+00 -.280E+02 0.197E+02 -.856E+01 0.551E+01 0.324E+02 0.925E+01 0.237E-02 0.107E-02 0.751E-04 0.194E+02 -.107E+03 0.145E+03 -.554E+02 0.101E+03 -.162E+03 0.360E+02 0.623E+01 0.172E+02 0.194E-02 0.165E-03 0.370E-02 -.194E+02 -.107E+03 -.145E+03 0.554E+02 0.101E+03 0.162E+03 -.360E+02 0.623E+01 -.172E+02 -.194E-02 0.165E-03 -.370E-02 -.194E+02 0.107E+03 -.145E+03 0.554E+02 -.101E+03 0.162E+03 -.360E+02 -.623E+01 -.172E+02 -.194E-02 -.165E-03 -.370E-02 0.194E+02 0.107E+03 0.145E+03 -.554E+02 -.101E+03 -.162E+03 0.360E+02 -.623E+01 0.172E+02 0.194E-02 -.165E-03 0.370E-02 0.235E+02 0.113E+03 0.877E+02 -.608E+02 -.101E+03 -.869E+02 0.372E+02 -.112E+02 -.764E+00 0.149E-02 -.646E-03 -.468E-02 -.235E+02 0.113E+03 -.877E+02 0.608E+02 -.101E+03 0.869E+02 -.372E+02 -.112E+02 0.764E+00 -.149E-02 -.646E-03 0.468E-02 -.235E+02 -.113E+03 -.877E+02 0.608E+02 0.101E+03 0.869E+02 -.372E+02 0.112E+02 0.764E+00 -.149E-02 0.646E-03 0.468E-02 0.235E+02 -.113E+03 0.877E+02 -.608E+02 0.101E+03 -.869E+02 0.372E+02 0.112E+02 -.764E+00 0.149E-02 0.646E-03 -.468E-02 -.186E+02 0.340E+02 -.284E+02 0.397E+02 -.119E+02 0.411E+02 -.211E+02 -.221E+02 -.127E+02 -.132E-03 -.166E-02 0.175E-02 0.186E+02 0.340E+02 0.284E+02 -.397E+02 -.119E+02 -.411E+02 0.211E+02 -.221E+02 0.127E+02 0.132E-03 -.166E-02 -.175E-02 0.186E+02 -.340E+02 0.284E+02 -.397E+02 0.119E+02 -.411E+02 0.211E+02 0.221E+02 0.127E+02 0.132E-03 0.166E-02 -.175E-02 -.186E+02 -.340E+02 -.284E+02 0.397E+02 0.119E+02 0.411E+02 -.211E+02 0.221E+02 -.127E+02 -.132E-03 0.166E-02 0.175E-02 0.347E+02 -.511E-05 -.489E+02 -.629E+02 -.987E-11 0.262E+02 0.282E+02 0.000E+00 0.226E+02 0.451E-02 -.608E-07 -.580E-02 -.347E+02 0.511E-05 0.489E+02 0.629E+02 0.764E-11 -.262E+02 -.282E+02 0.000E+00 -.226E+02 -.451E-02 0.608E-07 0.580E-02 -.722E+02 -.475E-05 -.364E+02 0.801E+02 0.200E-13 0.379E+02 -.784E+01 0.000E+00 -.147E+01 0.602E-03 -.174E-07 0.700E-03 0.722E+02 0.475E-05 0.364E+02 -.801E+02 -.177E-12 -.379E+02 0.784E+01 0.000E+00 0.147E+01 -.602E-03 0.174E-07 -.700E-03 0.321E+02 -.282E-06 -.914E+02 -.361E+02 -.611E-12 0.989E+02 0.405E+01 0.000E+00 -.742E+01 0.439E-04 0.287E-09 0.668E-03 -.321E+02 0.282E-06 0.914E+02 0.361E+02 0.398E-12 -.989E+02 -.405E+01 0.000E+00 0.742E+01 -.439E-04 -.287E-09 -.668E-03 -.529E+02 0.220E-05 -.385E+02 0.597E+02 -.106E-11 0.414E+02 -.673E+01 0.847E-21 -.287E+01 0.565E-03 -.161E-07 -.408E-03 0.529E+02 -.220E-05 0.385E+02 -.597E+02 0.115E-11 -.414E+02 0.673E+01 -.847E-21 0.287E+01 -.565E-03 0.161E-07 0.408E-03 0.483E+02 0.801E-06 -.884E+02 -.535E+02 0.821E-13 0.951E+02 0.520E+01 0.847E-21 -.663E+01 0.236E-03 0.119E-07 -.512E-03 -.483E+02 -.801E-06 0.884E+02 0.535E+02 0.883E-12 -.951E+02 -.520E+01 -.847E-21 0.663E+01 -.236E-03 -.119E-07 0.512E-03 -.365E+02 0.277E+02 -.474E+02 0.409E+02 -.297E+02 0.525E+02 -.443E+01 0.198E+01 -.505E+01 -.147E-03 0.466E-04 -.445E-03 0.365E+02 0.277E+02 0.474E+02 -.409E+02 -.297E+02 -.525E+02 0.443E+01 0.198E+01 0.505E+01 0.147E-03 0.465E-04 0.445E-03 0.365E+02 -.277E+02 0.474E+02 -.409E+02 0.297E+02 -.525E+02 0.443E+01 -.198E+01 0.505E+01 0.147E-03 -.466E-04 0.445E-03 -.365E+02 -.277E+02 -.474E+02 0.409E+02 0.297E+02 0.525E+02 -.443E+01 -.198E+01 -.505E+01 -.147E-03 -.465E-04 -.445E-03 0.400E+02 0.656E+02 0.202E+02 -.441E+02 -.717E+02 -.221E+02 0.413E+01 0.613E+01 0.195E+01 0.731E-04 -.301E-03 -.293E-03 -.400E+02 0.656E+02 -.202E+02 0.441E+02 -.717E+02 0.221E+02 -.413E+01 0.613E+01 -.195E+01 -.731E-04 -.301E-03 0.293E-03 -.400E+02 -.656E+02 -.202E+02 0.441E+02 0.717E+02 0.221E+02 -.413E+01 -.613E+01 -.195E+01 -.731E-04 0.301E-03 0.293E-03 0.400E+02 -.656E+02 0.202E+02 -.441E+02 0.717E+02 -.221E+02 0.413E+01 -.613E+01 0.195E+01 0.731E-04 0.301E-03 -.293E-03 -.618E+02 -.176E+02 0.471E+02 0.687E+02 0.172E+02 -.509E+02 -.689E+01 0.480E+00 0.378E+01 0.674E-03 -.487E-04 0.264E-03 0.618E+02 -.176E+02 -.471E+02 -.687E+02 0.172E+02 0.509E+02 0.689E+01 0.480E+00 -.378E+01 -.674E-03 -.487E-04 -.264E-03 0.618E+02 0.176E+02 -.471E+02 -.687E+02 -.172E+02 0.509E+02 0.689E+01 -.480E+00 -.378E+01 -.674E-03 0.487E-04 -.264E-03 -.618E+02 0.176E+02 0.471E+02 0.687E+02 -.172E+02 -.509E+02 -.689E+01 -.480E+00 0.378E+01 0.674E-03 0.487E-04 0.264E-03 -.216E+02 -.459E+02 -.243E+02 0.232E+02 0.494E+02 0.311E+02 -.155E+01 -.358E+01 -.681E+01 0.321E-03 -.165E-04 0.828E-03 0.216E+02 -.459E+02 0.243E+02 -.232E+02 0.494E+02 -.311E+02 0.155E+01 -.358E+01 0.681E+01 -.321E-03 -.165E-04 -.828E-03 0.216E+02 0.459E+02 0.243E+02 -.232E+02 -.494E+02 -.311E+02 0.155E+01 0.358E+01 0.681E+01 -.321E-03 0.165E-04 -.828E-03 -.216E+02 0.459E+02 -.243E+02 0.232E+02 -.494E+02 0.311E+02 -.155E+01 0.358E+01 -.681E+01 0.321E-03 0.165E-04 0.828E-03 -.483E+02 0.232E+02 0.646E+02 0.533E+02 -.228E+02 -.713E+02 -.501E+01 -.456E+00 0.668E+01 0.116E-03 -.240E-03 -.325E-03 0.483E+02 0.232E+02 -.646E+02 -.533E+02 -.228E+02 0.713E+02 0.501E+01 -.456E+00 -.668E+01 -.116E-03 -.240E-03 0.325E-03 0.483E+02 -.232E+02 -.646E+02 -.533E+02 0.228E+02 0.713E+02 0.501E+01 0.456E+00 -.668E+01 -.116E-03 0.240E-03 0.325E-03 -.483E+02 -.232E+02 0.646E+02 0.533E+02 0.228E+02 -.713E+02 -.501E+01 0.456E+00 0.668E+01 0.116E-03 0.240E-03 -.325E-03 -.366E+02 0.551E+02 -.238E+02 0.401E+02 -.596E+02 0.295E+02 -.342E+01 0.455E+01 -.579E+01 0.258E-03 -.215E-03 -.570E-03 0.366E+02 0.551E+02 0.238E+02 -.401E+02 -.596E+02 -.295E+02 0.342E+01 0.455E+01 0.579E+01 -.258E-03 -.215E-03 0.570E-03 0.366E+02 -.551E+02 0.238E+02 -.401E+02 0.596E+02 -.295E+02 0.342E+01 -.455E+01 0.579E+01 -.258E-03 0.215E-03 0.570E-03 -.366E+02 -.551E+02 -.238E+02 0.401E+02 0.596E+02 0.295E+02 -.342E+01 -.455E+01 -.579E+01 0.258E-03 0.215E-03 -.570E-03 -.300E+01 0.799E+02 -.312E+01 0.371E+01 -.875E+02 0.253E+01 -.760E+00 0.763E+01 0.577E+00 0.146E-03 -.362E-03 0.308E-03 0.300E+01 0.799E+02 0.312E+01 -.371E+01 -.875E+02 -.253E+01 0.760E+00 0.763E+01 -.577E+00 -.146E-03 -.362E-03 -.308E-03 0.300E+01 -.799E+02 0.312E+01 -.371E+01 0.875E+02 -.253E+01 0.760E+00 -.763E+01 -.577E+00 -.146E-03 0.362E-03 -.308E-03 -.300E+01 -.799E+02 -.312E+01 0.371E+01 0.875E+02 0.253E+01 -.760E+00 -.763E+01 0.577E+00 0.146E-03 0.362E-03 0.308E-03 0.453E+02 -.101E+02 0.208E+02 -.521E+02 0.118E+02 -.246E+02 0.673E+01 -.174E+01 0.377E+01 0.366E-03 -.225E-03 0.431E-03 -.453E+02 -.101E+02 -.208E+02 0.521E+02 0.118E+02 0.246E+02 -.673E+01 -.174E+01 -.377E+01 -.366E-03 -.225E-03 -.431E-03 -.453E+02 0.101E+02 -.208E+02 0.521E+02 -.118E+02 0.246E+02 -.673E+01 0.174E+01 -.377E+01 -.366E-03 0.225E-03 -.431E-03 0.453E+02 0.101E+02 0.208E+02 -.521E+02 -.118E+02 -.246E+02 0.673E+01 0.174E+01 0.377E+01 0.366E-03 0.225E-03 0.431E-03 -.589E+02 -.491E-05 0.161E+02 0.658E+02 -.108E-11 -.185E+02 -.700E+01 -.424E-21 0.245E+01 0.389E-03 -.209E-07 -.589E-03 0.589E+02 0.491E-05 -.161E+02 -.658E+02 0.692E-12 0.185E+02 0.700E+01 0.424E-21 -.245E+01 -.389E-03 0.209E-07 0.589E-03 0.132E+02 -.907E-06 -.788E+02 -.136E+02 -.101E-11 0.869E+02 0.402E+00 0.000E+00 -.808E+01 0.519E-03 -.457E-08 -.677E-04 -.132E+02 0.907E-06 0.788E+02 0.136E+02 0.794E-12 -.869E+02 -.402E+00 0.000E+00 0.808E+01 -.519E-03 0.457E-08 0.677E-04 ----------------------------------------------------------------------------------------------- -.794E-10 -.832E-11 -.184E-09 -.272E-12 -.888E-13 0.256E-12 0.319E-13 0.355E-14 -.533E-14 -.187E-10 -.945E-11 0.961E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37856 0.00000 3.90332 0.000337 0.000000 -0.004137 5.49548 0.00000 5.41991 -0.000337 0.000000 0.004137 2.96943 0.00000 8.74521 -0.000208 0.000000 0.003318 15.90461 0.00000 0.57802 0.000208 0.000000 -0.003318 22.86343 4.95722 7.81741 -0.000452 -0.008054 -0.000895 15.74874 4.95722 1.39788 0.000452 -0.008054 0.000895 5.87968 3.03835 1.45185 0.000452 0.008054 0.000895 12.99436 3.03835 7.87138 -0.000452 0.008054 -0.000895 9.43702 0.00000 4.66161 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50249 3.99779 4.68860 0.000000 0.000000 0.000000 14.37155 3.99779 4.63463 0.000000 0.000000 0.000000 19.55517 4.00452 2.20935 0.001494 -0.000495 -0.014155 19.05701 4.00452 7.00594 -0.001494 -0.000495 0.014155 9.18794 3.99106 7.05991 -0.001494 0.000495 0.014155 9.68610 3.99106 2.26332 0.001494 0.000495 -0.014155 21.19508 5.27910 4.75632 -0.004616 -0.010917 -0.006770 17.41709 5.27910 4.45897 0.004616 -0.010917 0.006770 7.54802 2.71648 4.51294 0.004616 0.010917 0.006770 11.32602 2.71648 4.81029 -0.004616 0.010917 -0.006770 16.94476 2.72777 9.22454 0.026813 0.006996 0.005780 21.66741 2.72777 -0.00925 -0.026813 0.006996 -0.005780 11.79834 5.26780 0.04472 -0.026813 -0.006996 -0.005780 7.07570 5.26780 9.27851 0.026813 -0.006996 0.005780 3.87439 0.00000 2.53069 -0.001201 0.000000 0.008365 14.99966 0.00000 6.79254 0.001201 0.000000 -0.008365 2.23607 0.00000 5.69486 -0.003442 0.000000 0.010367 16.63797 0.00000 3.62837 0.003442 0.000000 -0.010367 23.23780 6.21209 1.16789 0.000510 0.000577 -0.009472 15.37437 6.21209 8.04740 -0.000510 0.000577 0.009472 5.50531 1.78348 8.10137 -0.000510 -0.000577 0.009472 13.36873 1.78348 1.22186 0.000510 -0.000577 -0.009472 20.33434 3.85505 8.57318 0.000405 0.004896 -0.008803 18.27783 3.85505 0.64211 -0.000405 0.004896 0.008803 8.40876 4.14053 0.69608 -0.000405 -0.004896 0.008803 10.46528 4.14053 8.62715 0.000405 -0.004896 -0.008803 20.78768 4.15228 3.88530 -0.008955 0.013305 0.011890 17.82449 4.15228 5.32999 0.008955 0.013305 -0.011890 7.95543 3.84329 5.38396 0.008955 -0.013305 -0.011890 10.91861 3.84329 3.93927 -0.008955 -0.013305 0.011890 20.61428 5.11694 6.10196 -0.008503 0.007147 -0.019988 17.99790 5.11694 3.11333 0.008503 0.007147 0.019988 8.12883 2.87863 3.16730 0.008503 -0.007147 0.019988 10.74521 2.87863 6.15593 -0.008503 -0.007147 -0.019988 20.75045 6.57660 4.13991 0.001543 -0.002046 0.014070 17.86173 6.57660 5.07538 -0.001543 -0.002046 -0.014070 7.99266 1.41898 5.12935 -0.001543 0.002046 -0.014070 10.88138 1.41898 4.19388 0.001543 0.002046 0.014070 20.28563 1.43928 8.83527 0.003112 -0.012103 0.002775 18.32655 1.43928 0.38002 -0.003112 -0.012103 -0.002775 8.45748 6.55629 0.43399 -0.003112 0.012103 -0.002775 10.41656 6.55629 8.88924 0.003112 0.012103 0.002775 21.13304 2.91529 1.37269 0.000808 0.005882 0.011063 17.47913 2.91529 7.84260 -0.000808 0.005882 -0.011063 7.61006 5.08028 7.89657 -0.000808 -0.005882 -0.011063 11.26398 5.08028 1.42666 0.000808 -0.005882 0.011063 22.68086 5.35336 4.86099 0.013351 0.004475 -0.005715 15.93132 5.35336 4.35430 -0.013351 0.004475 0.005715 6.06225 2.64221 4.40827 -0.013351 -0.004475 0.005715 12.81179 2.64221 4.91496 0.013351 -0.004475 -0.005715 3.39883 2.67893 0.11486 0.020327 0.000543 -0.000536 15.47521 2.67893 9.20837 -0.020327 0.000543 0.000536 25.34427 5.31665 9.15440 -0.020327 -0.000543 0.000536 13.26790 5.31665 0.06089 0.020327 -0.000543 -0.000536 0.71242 0.00000 1.95387 0.008503 0.000000 0.008790 18.16162 0.00000 7.36936 -0.008503 0.000000 -0.008790 9.97166 0.00000 6.61874 0.019121 0.000000 0.016629 8.90238 0.00000 2.70449 -0.019121 0.000000 -0.016629 3.59858 2.75200 6.07628 0.006936 0.010672 -0.000427 15.27546 2.75200 3.24695 -0.006936 0.010672 0.000427 25.14453 5.24357 3.19298 -0.006936 -0.010672 0.000427 13.46765 5.24357 6.02231 0.006936 -0.010672 -0.000427 20.26162 5.81690 1.50764 -0.001460 -0.009487 0.010089 18.35056 5.81690 7.70765 0.001460 -0.009487 -0.010089 8.48149 2.17867 7.76162 0.001460 0.009487 -0.010089 10.39255 2.17867 1.56161 -0.001460 0.009487 0.010089 19.73864 2.24470 6.13285 -0.002700 0.007305 0.011587 18.87354 2.24470 3.08243 0.002700 0.007305 -0.011587 9.00447 5.75087 3.13640 0.002700 -0.007305 -0.011587 9.86957 5.75087 6.18682 -0.002700 -0.007305 0.011587 3.59235 2.98162 3.16695 0.009399 -0.000327 0.010695 15.28169 2.98162 6.15628 -0.009399 -0.000327 -0.010695 25.15075 5.01395 6.10231 -0.009399 0.000327 -0.010695 13.46142 5.01395 3.11298 0.009399 0.000327 0.010695 12.23095 0.00000 7.91149 0.019547 0.000000 -0.008467 6.64309 0.00000 1.41174 -0.019547 0.000000 0.008467 1.67672 0.00000 2.15161 -0.034305 0.000000 -0.003565 17.19732 0.00000 7.17162 0.034305 0.000000 0.003565 0.25801 0.00000 2.81304 0.012815 0.000000 -0.002311 18.61603 0.00000 6.51019 -0.012815 0.000000 0.002311 10.88591 0.00000 7.02434 -0.005195 0.000000 -0.011124 7.98813 0.00000 2.29889 0.005195 0.000000 0.011124 9.37521 0.00000 7.38601 -0.006323 0.000000 -0.003341 9.49883 0.00000 1.93722 0.006323 0.000000 0.003341 4.23101 2.44506 6.79713 -0.010567 -0.000126 0.007207 14.64303 2.44506 2.52610 0.010567 -0.000126 -0.007207 24.51210 5.55051 2.47213 0.010567 0.000126 -0.007207 14.10008 5.55051 6.74316 -0.010567 0.000126 0.007207 3.07593 1.94477 5.83277 0.002230 -0.012367 -0.003440 15.79811 1.94477 3.49046 -0.002230 -0.012367 0.003440 25.66718 6.05080 3.43649 -0.002230 0.012367 0.003440 12.94499 6.05080 5.77880 0.002230 0.012367 -0.003440 21.13778 5.75960 1.05449 -0.007333 0.001707 0.008060 17.47439 5.75960 8.16080 0.007333 0.001707 -0.008060 7.60532 2.23597 8.21477 0.007333 -0.001707 -0.008060 11.26872 2.23597 1.10846 -0.007333 -0.001707 0.008060 20.47845 6.26366 2.36269 -0.006267 0.002988 -0.000519 18.13372 6.26366 6.85260 0.006267 0.002988 0.000519 8.26466 1.73192 6.90657 0.006267 -0.002988 0.000519 10.60939 1.73192 2.41666 -0.006267 -0.002988 -0.000519 20.34313 2.29081 5.36791 -0.000714 0.007621 0.000325 18.26904 2.29081 3.84738 0.000714 0.007621 -0.000325 8.39998 5.70476 3.90135 0.000714 -0.007621 -0.000325 10.47406 5.70476 5.42188 -0.000714 -0.007621 0.000325 20.17502 1.69383 6.82017 0.009216 0.002035 -0.023553 18.43715 1.69383 2.39512 -0.009216 0.002035 0.023553 8.56809 6.30174 2.44909 -0.009216 -0.002035 0.023553 10.30595 6.30174 6.87414 0.009216 -0.002035 -0.023553 3.68224 1.99885 3.08660 -0.014294 0.013061 -0.000536 15.19180 1.99885 6.23663 0.014294 0.013061 0.000536 25.06087 5.99672 6.18266 0.014294 -0.013061 0.000536 13.55130 5.99672 3.03263 -0.014294 -0.013061 -0.000536 22.48688 3.18558 2.58577 0.007355 -0.006927 -0.003565 16.12529 3.18558 6.62952 -0.007355 -0.006927 0.003565 6.25623 4.80999 6.68349 -0.007355 0.006927 0.003565 12.61781 4.80999 2.63974 0.007355 0.006927 -0.003565 13.17869 0.00000 7.61147 -0.021939 0.000000 0.008759 5.69535 0.00000 1.71176 0.021939 0.000000 -0.008759 12.20923 0.00000 8.89375 0.003043 0.000000 -0.031836 6.66481 0.00000 0.42948 -0.003043 0.000000 0.031836 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2123109022 eV energy without entropy= -689.2123109022 energy(sigma->0) = -689.21231090 d Force = 0.6414707E-03[ 0.158E-03, 0.112E-02] d Energy = 0.6277689E-03 0.137E-04 d Force = 0.3152481E+00[ 0.315E+00, 0.316E+00] d Ewald =-0.1462405E+01 0.178E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.2071129E-03 (-0.1389456E-02) number of electron 559.9999942 magnetization augmentation part 35.1085979 magnetization free energy = -0.676497376447E+03 energy without entropy= -0.676497376447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2827775E-04 (-0.3708327E-04) number of electron 559.9999942 magnetization augmentation part 35.1088258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0112 1.0112 free energy = -0.676497404725E+03 energy without entropy= -0.676497404725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.4297777E-05 (-0.9912320E-06) number of electron 559.9999942 magnetization augmentation part 35.1088258 magnetization free energy = -0.676497400427E+03 energy without entropy= -0.676497400427E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2621 2 -35.2621 3 -34.9049 4 -34.9049 5 -34.8128 6 -34.8128 7 -34.8128 8 -34.8128 9 -38.9064 10 -38.9434 11 -38.8367 12 -38.8367 13 -38.8367 14 -38.8367 15 -38.8367 16 -38.8367 17 -95.0220 18 -95.0220 19 -95.0220 20 -95.0220 21 -94.6889 22 -94.6889 23 -94.6889 24 -94.6889 25 -93.7580 26 -93.7580 27 -93.2044 28 -93.2044 29 -93.0905 30 -93.0905 31 -93.0905 32 -93.0905 33 -74.2704 34 -74.2704 35 -74.2704 36 -74.2704 37 -74.5435 38 -74.5435 39 -74.5435 40 -74.5435 41 -74.4989 42 -74.4989 43 -74.4989 44 -74.4989 45 -74.7021 46 -74.7021 47 -74.7021 48 -74.7021 49 -74.4085 50 -74.4085 51 -74.4085 52 -74.4085 53 -74.3586 54 -74.3586 55 -74.3586 56 -74.3586 57 -74.6035 58 -74.6035 59 -74.6035 60 -74.6035 61 -74.0283 62 -74.0283 63 -74.0283 64 -74.0283 65 -75.0150 66 -75.0150 67 -74.6840 68 -74.6840 69 -74.9267 70 -74.9267 71 -74.9267 72 -74.9267 73 -74.6982 74 -74.6982 75 -74.6982 76 -74.6982 77 -75.2457 78 -75.2457 79 -75.2457 80 -75.2457 81 -74.9336 82 -74.9336 83 -74.9336 84 -74.9336 85 -74.9158 86 -74.9158 87 -38.5140 88 -38.5140 89 -38.9308 90 -38.9308 91 -37.8271 92 -37.8271 93 -38.7623 94 -38.7623 95 -38.0572 96 -38.0573 97 -38.0572 98 -38.0573 99 -38.3965 100 -38.3966 101 -38.3965 102 -38.3966 103 -38.1063 104 -38.1064 105 -38.1063 106 -38.1064 107 -38.3118 108 -38.3119 109 -38.3118 110 -38.3119 111 -38.9353 112 -38.9354 113 -38.9353 114 -38.9354 115 -38.7449 116 -38.7449 117 -38.7449 118 -38.7449 119 -38.4278 120 -38.4278 121 -38.4278 122 -38.4278 123 -38.2362 124 -38.2362 125 -38.2362 126 -38.2362 127 -38.4115 128 -38.4115 129 -38.5489 130 -38.5489 E-fermi : -0.0431 XC(G=0): -8.6696 alpha+bet : -7.9194 Fermi energy: -0.0431270317 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9866 2.00000 2 -27.9866 2.00000 3 -27.6478 2.00000 4 -27.6477 2.00000 5 -27.5503 2.00000 6 -27.5503 2.00000 7 -27.5440 2.00000 8 -27.5439 2.00000 9 -23.4743 2.00000 10 -23.4649 2.00000 11 -23.4059 2.00000 12 -23.4027 2.00000 13 -23.1190 2.00000 14 -23.1135 2.00000 15 -23.0588 2.00000 16 -23.0540 2.00000 17 -19.9991 2.00000 18 -19.9657 2.00000 19 -19.9349 2.00000 20 -19.8962 2.00000 21 -19.7749 2.00000 22 -19.7517 2.00000 23 -19.7259 2.00000 24 -19.7244 2.00000 25 -19.6801 2.00000 26 -19.6539 2.00000 27 -19.6248 2.00000 28 -19.6228 2.00000 29 -19.5513 2.00000 30 -19.5412 2.00000 31 -19.5360 2.00000 32 -19.5350 2.00000 33 -19.5272 2.00000 34 -19.5014 2.00000 35 -19.4867 2.00000 36 -19.4771 2.00000 37 -19.3077 2.00000 38 -19.2765 2.00000 39 -19.2288 2.00000 40 -19.2286 2.00000 41 -19.2195 2.00000 42 -19.2105 2.00000 43 -19.1872 2.00000 44 -19.1869 2.00000 45 -19.1808 2.00000 46 -19.1775 2.00000 47 -19.1220 2.00000 48 -19.1073 2.00000 49 -19.0921 2.00000 50 -19.0563 2.00000 51 -18.9602 2.00000 52 -18.9260 2.00000 53 -18.9211 2.00000 54 -18.9166 2.00000 55 -18.8751 2.00000 56 -18.8608 2.00000 57 -18.8601 2.00000 58 -18.8574 2.00000 59 -18.8243 2.00000 60 -18.8038 2.00000 61 -18.7678 2.00000 62 -18.7433 2.00000 63 -13.4348 2.00000 64 -13.4333 2.00000 65 -12.8724 2.00000 66 -12.8671 2.00000 67 -12.7966 2.00000 68 -12.7939 2.00000 69 -12.7303 2.00000 70 -12.7280 2.00000 71 -11.4995 2.00000 72 -11.4993 2.00000 73 -11.4933 2.00000 74 -11.4910 2.00000 75 -11.4606 2.00000 76 -11.4606 2.00000 77 -11.1855 2.00000 78 -11.1807 2.00000 79 -11.1612 2.00000 80 -11.1559 2.00000 81 -11.1543 2.00000 82 -11.1510 2.00000 83 -11.1305 2.00000 84 -11.1256 2.00000 85 -11.1000 2.00000 86 -11.0961 2.00000 87 -11.0702 2.00000 88 -11.0663 2.00000 89 -11.0472 2.00000 90 -11.0428 2.00000 91 -11.0404 2.00000 92 -11.0404 2.00000 93 -11.0313 2.00000 94 -11.0295 2.00000 95 -9.4865 2.00000 96 -9.3112 2.00000 97 -9.2821 2.00000 98 -9.1067 2.00000 99 -9.0654 2.00000 100 -8.8250 2.00000 101 -8.8164 2.00000 102 -8.6682 2.00000 103 -8.0744 2.00000 104 -7.9163 2.00000 105 -7.8565 2.00000 106 -7.7016 2.00000 107 -7.6994 2.00000 108 -7.6662 2.00000 109 -7.6395 2.00000 110 -7.6049 2.00000 111 -7.5889 2.00000 112 -7.5184 2.00000 113 -7.4817 2.00000 114 -7.4522 2.00000 115 -7.4353 2.00000 116 -7.4284 2.00000 117 -7.4014 2.00000 118 -7.3414 2.00000 119 -7.3271 2.00000 120 -7.2961 2.00000 121 -7.2524 2.00000 122 -7.1812 2.00000 123 -7.1721 2.00000 124 -7.0601 2.00000 125 -7.0265 2.00000 126 -6.9665 2.00000 127 -6.9610 2.00000 128 -6.8555 2.00000 129 -6.7919 2.00000 130 -6.7450 2.00000 131 -6.6513 2.00000 132 -6.6493 2.00000 133 -6.6410 2.00000 134 -6.5957 2.00000 135 -6.5682 2.00000 136 -6.5255 2.00000 137 -6.3789 2.00000 138 -6.3742 2.00000 139 -6.3422 2.00000 140 -6.2412 2.00000 141 -6.2171 2.00000 142 -6.2024 2.00000 143 -6.0948 2.00000 144 -6.0847 2.00000 145 -5.9396 2.00000 146 -5.9393 2.00000 147 -5.7497 2.00000 148 -5.7073 2.00000 149 -5.3454 2.00000 150 -5.3053 2.00000 151 -5.1754 2.00000 152 -5.1546 2.00000 153 -4.9347 2.00000 154 -4.8540 2.00000 155 -4.8526 2.00000 156 -4.8446 2.00000 157 -4.7702 2.00000 158 -4.6719 2.00000 159 -4.6080 2.00000 160 -4.5790 2.00000 161 -4.5692 2.00000 162 -4.5064 2.00000 163 -4.4415 2.00000 164 -4.4145 2.00000 165 -4.3328 2.00000 166 -4.2946 2.00000 167 -4.1370 2.00000 168 -4.1248 2.00000 169 -3.8233 2.00000 170 -3.7523 2.00000 171 -3.7392 2.00000 172 -3.7039 2.00000 173 -3.6520 2.00000 174 -3.6101 2.00000 175 -3.5407 2.00000 176 -3.5021 2.00000 177 -3.4794 2.00000 178 -3.4568 2.00000 179 -3.4237 2.00000 180 -3.3656 2.00000 181 -3.2789 2.00000 182 -3.2677 2.00000 183 -3.2507 2.00000 184 -3.2359 2.00000 185 -3.2136 2.00000 186 -3.1893 2.00000 187 -3.1866 2.00000 188 -3.1471 2.00000 189 -3.1361 2.00000 190 -3.1033 2.00000 191 -3.0722 2.00000 192 -2.9971 2.00000 193 -2.9829 2.00000 194 -2.9752 2.00000 195 -2.9120 2.00000 196 -2.8654 2.00000 197 -2.8337 2.00000 198 -2.8314 2.00000 199 -2.8237 2.00000 200 -2.7575 2.00000 201 -2.7462 2.00000 202 -2.6913 2.00000 203 -2.5850 2.00000 204 -2.5738 2.00000 205 -2.5595 2.00000 206 -2.5299 2.00000 207 -2.5255 2.00000 208 -2.5038 2.00000 209 -2.4039 2.00000 210 -2.3846 2.00000 211 -2.3238 2.00000 212 -2.2852 2.00000 213 -2.2692 2.00000 214 -2.2420 2.00000 215 -2.2270 2.00000 216 -2.2169 2.00000 217 -2.1557 2.00000 218 -2.1275 2.00000 219 -2.0790 2.00000 220 -2.0098 2.00000 221 -1.9669 2.00000 222 -1.9523 2.00000 223 -1.9091 2.00000 224 -1.7667 2.00000 225 -1.7661 2.00000 226 -1.7547 2.00000 227 -1.7370 2.00000 228 -1.6955 2.00000 229 -1.5881 2.00000 230 -1.5758 2.00000 231 -1.5517 2.00000 232 -1.5382 2.00000 233 -1.5065 2.00000 234 -1.4933 2.00000 235 -1.4054 2.00000 236 -1.3842 2.00000 237 -1.3338 2.00000 238 -1.2812 2.00000 239 -1.2631 2.00000 240 -1.2340 2.00000 241 -1.2182 2.00000 242 -1.1974 2.00000 243 -1.1942 2.00000 244 -1.1893 2.00000 245 -1.1459 2.00000 246 -1.1002 2.00000 247 -1.0864 2.00000 248 -1.0627 2.00000 249 -1.0582 2.00000 250 -1.0486 2.00000 251 -1.0438 2.00000 252 -0.9740 2.00000 253 -0.9733 2.00000 254 -0.9590 2.00000 255 -0.9513 2.00000 256 -0.9188 2.00000 257 -0.9114 2.00000 258 -0.8849 2.00000 259 -0.8772 2.00000 260 -0.8686 2.00000 261 -0.8531 2.00000 262 -0.8529 2.00000 263 -0.8406 2.00000 264 -0.8273 2.00000 265 -0.8116 2.00000 266 -0.8071 2.00000 267 -0.7457 2.00000 268 -0.7352 2.00000 269 -0.7127 2.00000 270 -0.7053 2.00000 271 -0.6632 2.00000 272 -0.6486 2.00000 273 -0.6468 2.00000 274 -0.6363 2.00000 275 -0.5694 2.00000 276 -0.5530 2.00000 277 -0.5429 2.00000 278 -0.5413 2.00000 279 -0.3637 2.00000 280 -0.3498 2.00000 281 4.6579 0.00000 282 5.7900 0.00000 283 6.0100 0.00000 284 6.2905 0.00000 285 6.4075 0.00000 286 6.5987 0.00000 287 6.6390 0.00000 288 6.7238 0.00000 289 6.8719 0.00000 290 6.9318 0.00000 291 7.0734 0.00000 292 7.1419 0.00000 293 7.1438 0.00000 294 7.2161 0.00000 295 7.3169 0.00000 296 7.3253 0.00000 297 7.3730 0.00000 298 7.4319 0.00000 299 7.6050 0.00000 300 7.6610 0.00000 301 7.6735 0.00000 302 7.6973 0.00000 303 7.7773 0.00000 304 7.7775 0.00000 305 7.7780 0.00000 306 7.8103 0.00000 307 7.8309 0.00000 308 7.9138 0.00000 309 7.9372 0.00000 310 8.0046 0.00000 311 8.0051 0.00000 312 8.0279 0.00000 313 8.0484 0.00000 314 8.0954 0.00000 315 8.1430 0.00000 316 8.1530 0.00000 317 8.1583 0.00000 318 8.1716 0.00000 319 8.2116 0.00000 320 8.2725 0.00000 321 8.2743 0.00000 322 8.2752 0.00000 323 8.3301 0.00000 324 8.4289 0.00000 325 8.4299 0.00000 326 8.4330 0.00000 327 8.4766 0.00000 328 8.4989 0.00000 329 8.5301 0.00000 330 8.6155 0.00000 331 8.6632 0.00000 332 8.6750 0.00000 333 8.6863 0.00000 334 8.6914 0.00000 335 8.7361 0.00000 336 8.7675 0.00000 337 8.7974 0.00000 338 8.7982 0.00000 339 8.9255 0.00000 340 8.9336 0.00000 341 8.9359 0.00000 342 8.9614 0.00000 343 8.9949 0.00000 344 9.0118 0.00000 345 9.0351 0.00000 346 9.0476 0.00000 347 9.1213 0.00000 348 9.1621 0.00000 349 9.1783 0.00000 350 9.2064 0.00000 351 9.2266 0.00000 352 9.2585 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9866 2.00000 2 -27.9866 2.00000 3 -27.6478 2.00000 4 -27.6477 2.00000 5 -27.5503 2.00000 6 -27.5503 2.00000 7 -27.5439 2.00000 8 -27.5439 2.00000 9 -23.4735 2.00000 10 -23.4657 2.00000 11 -23.4067 2.00000 12 -23.4019 2.00000 13 -23.1195 2.00000 14 -23.1130 2.00000 15 -23.0583 2.00000 16 -23.0546 2.00000 17 -19.9990 2.00000 18 -19.9660 2.00000 19 -19.9344 2.00000 20 -19.8971 2.00000 21 -19.7723 2.00000 22 -19.7509 2.00000 23 -19.7279 2.00000 24 -19.7253 2.00000 25 -19.6802 2.00000 26 -19.6525 2.00000 27 -19.6257 2.00000 28 -19.6249 2.00000 29 -19.5505 2.00000 30 -19.5436 2.00000 31 -19.5386 2.00000 32 -19.5317 2.00000 33 -19.5246 2.00000 34 -19.5029 2.00000 35 -19.4815 2.00000 36 -19.4808 2.00000 37 -19.3049 2.00000 38 -19.2789 2.00000 39 -19.2330 2.00000 40 -19.2250 2.00000 41 -19.2207 2.00000 42 -19.2124 2.00000 43 -19.1914 2.00000 44 -19.1844 2.00000 45 -19.1793 2.00000 46 -19.1761 2.00000 47 -19.1160 2.00000 48 -19.1131 2.00000 49 -19.0847 2.00000 50 -19.0621 2.00000 51 -18.9598 2.00000 52 -18.9260 2.00000 53 -18.9219 2.00000 54 -18.9168 2.00000 55 -18.8757 2.00000 56 -18.8600 2.00000 57 -18.8595 2.00000 58 -18.8575 2.00000 59 -18.8243 2.00000 60 -18.8037 2.00000 61 -18.7679 2.00000 62 -18.7434 2.00000 63 -13.4341 2.00000 64 -13.4340 2.00000 65 -12.8701 2.00000 66 -12.8695 2.00000 67 -12.7956 2.00000 68 -12.7951 2.00000 69 -12.7292 2.00000 70 -12.7287 2.00000 71 -11.4997 2.00000 72 -11.4993 2.00000 73 -11.4926 2.00000 74 -11.4917 2.00000 75 -11.4607 2.00000 76 -11.4605 2.00000 77 -11.1835 2.00000 78 -11.1833 2.00000 79 -11.1610 2.00000 80 -11.1609 2.00000 81 -11.1496 2.00000 82 -11.1495 2.00000 83 -11.1291 2.00000 84 -11.1289 2.00000 85 -11.0977 2.00000 86 -11.0976 2.00000 87 -11.0683 2.00000 88 -11.0682 2.00000 89 -11.0455 2.00000 90 -11.0450 2.00000 91 -11.0406 2.00000 92 -11.0404 2.00000 93 -11.0303 2.00000 94 -11.0303 2.00000 95 -9.4777 2.00000 96 -9.3329 2.00000 97 -9.2684 2.00000 98 -9.1372 2.00000 99 -9.0101 2.00000 100 -8.8768 2.00000 101 -8.7888 2.00000 102 -8.6714 2.00000 103 -8.0615 2.00000 104 -7.9412 2.00000 105 -7.8582 2.00000 106 -7.7004 2.00000 107 -7.6842 2.00000 108 -7.6627 2.00000 109 -7.6335 2.00000 110 -7.6279 2.00000 111 -7.5581 2.00000 112 -7.5464 2.00000 113 -7.4740 2.00000 114 -7.4364 2.00000 115 -7.4250 2.00000 116 -7.4235 2.00000 117 -7.3817 2.00000 118 -7.3746 2.00000 119 -7.3154 2.00000 120 -7.3057 2.00000 121 -7.2395 2.00000 122 -7.1886 2.00000 123 -7.1549 2.00000 124 -7.0823 2.00000 125 -7.0160 2.00000 126 -6.9946 2.00000 127 -6.9677 2.00000 128 -6.9269 2.00000 129 -6.7417 2.00000 130 -6.7178 2.00000 131 -6.6826 2.00000 132 -6.6475 2.00000 133 -6.6140 2.00000 134 -6.5756 2.00000 135 -6.5585 2.00000 136 -6.5243 2.00000 137 -6.4239 2.00000 138 -6.3524 2.00000 139 -6.3468 2.00000 140 -6.2360 2.00000 141 -6.2275 2.00000 142 -6.2026 2.00000 143 -6.0893 2.00000 144 -6.0872 2.00000 145 -5.9473 2.00000 146 -5.9299 2.00000 147 -5.7403 2.00000 148 -5.7168 2.00000 149 -5.3336 2.00000 150 -5.3125 2.00000 151 -5.1983 2.00000 152 -5.1504 2.00000 153 -4.9051 2.00000 154 -4.8894 2.00000 155 -4.8462 2.00000 156 -4.7887 2.00000 157 -4.7594 2.00000 158 -4.7201 2.00000 159 -4.5944 2.00000 160 -4.5771 2.00000 161 -4.5490 2.00000 162 -4.5311 2.00000 163 -4.4321 2.00000 164 -4.4227 2.00000 165 -4.3235 2.00000 166 -4.3217 2.00000 167 -4.1459 2.00000 168 -4.1197 2.00000 169 -3.8335 2.00000 170 -3.7675 2.00000 171 -3.7182 2.00000 172 -3.7004 2.00000 173 -3.6430 2.00000 174 -3.6146 2.00000 175 -3.5626 2.00000 176 -3.5224 2.00000 177 -3.4680 2.00000 178 -3.4591 2.00000 179 -3.4159 2.00000 180 -3.3858 2.00000 181 -3.2728 2.00000 182 -3.2550 2.00000 183 -3.2356 2.00000 184 -3.2290 2.00000 185 -3.1962 2.00000 186 -3.1802 2.00000 187 -3.1741 2.00000 188 -3.1730 2.00000 189 -3.1372 2.00000 190 -3.1039 2.00000 191 -3.0748 2.00000 192 -2.9924 2.00000 193 -2.9838 2.00000 194 -2.9554 2.00000 195 -2.9268 2.00000 196 -2.8917 2.00000 197 -2.8736 2.00000 198 -2.8280 2.00000 199 -2.7983 2.00000 200 -2.7393 2.00000 201 -2.7162 2.00000 202 -2.7048 2.00000 203 -2.5776 2.00000 204 -2.5652 2.00000 205 -2.5513 2.00000 206 -2.5372 2.00000 207 -2.5251 2.00000 208 -2.5094 2.00000 209 -2.4156 2.00000 210 -2.3798 2.00000 211 -2.3080 2.00000 212 -2.3060 2.00000 213 -2.2535 2.00000 214 -2.2465 2.00000 215 -2.2152 2.00000 216 -2.2065 2.00000 217 -2.1635 2.00000 218 -2.1293 2.00000 219 -2.1182 2.00000 220 -1.9958 2.00000 221 -1.9776 2.00000 222 -1.9459 2.00000 223 -1.8976 2.00000 224 -1.7767 2.00000 225 -1.7738 2.00000 226 -1.7531 2.00000 227 -1.7235 2.00000 228 -1.7141 2.00000 229 -1.5825 2.00000 230 -1.5801 2.00000 231 -1.5384 2.00000 232 -1.5345 2.00000 233 -1.5144 2.00000 234 -1.4615 2.00000 235 -1.4065 2.00000 236 -1.3975 2.00000 237 -1.3348 2.00000 238 -1.2802 2.00000 239 -1.2771 2.00000 240 -1.2258 2.00000 241 -1.2241 2.00000 242 -1.1984 2.00000 243 -1.1900 2.00000 244 -1.1726 2.00000 245 -1.1354 2.00000 246 -1.1183 2.00000 247 -1.1037 2.00000 248 -1.0834 2.00000 249 -1.0511 2.00000 250 -1.0229 2.00000 251 -1.0208 2.00000 252 -1.0135 2.00000 253 -0.9860 2.00000 254 -0.9626 2.00000 255 -0.9349 2.00000 256 -0.9291 2.00000 257 -0.9221 2.00000 258 -0.8990 2.00000 259 -0.8884 2.00000 260 -0.8616 2.00000 261 -0.8577 2.00000 262 -0.8258 2.00000 263 -0.8220 2.00000 264 -0.8011 2.00000 265 -0.7930 2.00000 266 -0.7800 2.00000 267 -0.7734 2.00000 268 -0.7457 2.00000 269 -0.7211 2.00000 270 -0.7190 2.00000 271 -0.6834 2.00000 272 -0.6546 2.00000 273 -0.6520 2.00000 274 -0.6279 2.00000 275 -0.5744 2.00000 276 -0.5623 2.00000 277 -0.5586 2.00000 278 -0.4890 2.00000 279 -0.3722 2.00000 280 -0.3612 2.00000 281 5.0088 0.00000 282 5.1824 0.00000 283 6.1081 0.00000 284 6.1941 0.00000 285 6.4261 0.00000 286 6.6136 0.00000 287 6.6483 0.00000 288 6.7823 0.00000 289 6.9239 0.00000 290 7.0311 0.00000 291 7.1162 0.00000 292 7.2072 0.00000 293 7.2806 0.00000 294 7.2982 0.00000 295 7.3153 0.00000 296 7.3677 0.00000 297 7.3907 0.00000 298 7.5038 0.00000 299 7.5635 0.00000 300 7.5637 0.00000 301 7.6335 0.00000 302 7.6365 0.00000 303 7.7182 0.00000 304 7.7661 0.00000 305 7.7837 0.00000 306 7.7977 0.00000 307 7.8809 0.00000 308 7.9138 0.00000 309 7.9140 0.00000 310 7.9579 0.00000 311 7.9610 0.00000 312 8.0047 0.00000 313 8.0456 0.00000 314 8.0532 0.00000 315 8.0822 0.00000 316 8.0999 0.00000 317 8.1459 0.00000 318 8.1990 0.00000 319 8.2169 0.00000 320 8.2503 0.00000 321 8.3099 0.00000 322 8.3257 0.00000 323 8.3572 0.00000 324 8.3998 0.00000 325 8.4418 0.00000 326 8.4621 0.00000 327 8.4905 0.00000 328 8.4952 0.00000 329 8.5326 0.00000 330 8.5414 0.00000 331 8.5755 0.00000 332 8.6407 0.00000 333 8.6527 0.00000 334 8.7113 0.00000 335 8.7300 0.00000 336 8.7950 0.00000 337 8.7994 0.00000 338 8.8474 0.00000 339 8.8664 0.00000 340 8.9393 0.00000 341 8.9477 0.00000 342 8.9809 0.00000 343 8.9884 0.00000 344 9.0194 0.00000 345 9.0249 0.00000 346 9.0430 0.00000 347 9.1391 0.00000 348 9.1802 0.00000 349 9.1944 0.00000 350 9.2079 0.00000 351 9.2217 0.00000 352 9.2558 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9866 2.00000 2 -27.9866 2.00000 3 -27.6478 2.00000 4 -27.6477 2.00000 5 -27.5503 2.00000 6 -27.5503 2.00000 7 -27.5440 2.00000 8 -27.5439 2.00000 9 -23.4727 2.00000 10 -23.4665 2.00000 11 -23.4076 2.00000 12 -23.4010 2.00000 13 -23.1201 2.00000 14 -23.1124 2.00000 15 -23.0578 2.00000 16 -23.0552 2.00000 17 -19.9996 2.00000 18 -19.9654 2.00000 19 -19.9346 2.00000 20 -19.8967 2.00000 21 -19.7698 2.00000 22 -19.7511 2.00000 23 -19.7292 2.00000 24 -19.7269 2.00000 25 -19.6807 2.00000 26 -19.6510 2.00000 27 -19.6276 2.00000 28 -19.6256 2.00000 29 -19.5492 2.00000 30 -19.5442 2.00000 31 -19.5433 2.00000 32 -19.5267 2.00000 33 -19.5231 2.00000 34 -19.5052 2.00000 35 -19.4814 2.00000 36 -19.4804 2.00000 37 -19.3010 2.00000 38 -19.2812 2.00000 39 -19.2387 2.00000 40 -19.2249 2.00000 41 -19.2185 2.00000 42 -19.2137 2.00000 43 -19.1935 2.00000 44 -19.1822 2.00000 45 -19.1777 2.00000 46 -19.1770 2.00000 47 -19.1175 2.00000 48 -19.1069 2.00000 49 -19.0801 2.00000 50 -19.0693 2.00000 51 -18.9602 2.00000 52 -18.9251 2.00000 53 -18.9221 2.00000 54 -18.9177 2.00000 55 -18.8764 2.00000 56 -18.8594 2.00000 57 -18.8582 2.00000 58 -18.8582 2.00000 59 -18.8244 2.00000 60 -18.8037 2.00000 61 -18.7681 2.00000 62 -18.7436 2.00000 63 -13.4348 2.00000 64 -13.4333 2.00000 65 -12.8720 2.00000 66 -12.8677 2.00000 67 -12.7960 2.00000 68 -12.7943 2.00000 69 -12.7306 2.00000 70 -12.7274 2.00000 71 -11.5001 2.00000 72 -11.4991 2.00000 73 -11.4924 2.00000 74 -11.4919 2.00000 75 -11.4607 2.00000 76 -11.4605 2.00000 77 -11.1853 2.00000 78 -11.1809 2.00000 79 -11.1608 2.00000 80 -11.1568 2.00000 81 -11.1550 2.00000 82 -11.1505 2.00000 83 -11.1312 2.00000 84 -11.1250 2.00000 85 -11.0996 2.00000 86 -11.0971 2.00000 87 -11.0705 2.00000 88 -11.0660 2.00000 89 -11.0477 2.00000 90 -11.0422 2.00000 91 -11.0411 2.00000 92 -11.0399 2.00000 93 -11.0313 2.00000 94 -11.0296 2.00000 95 -9.4867 2.00000 96 -9.3046 2.00000 97 -9.2723 2.00000 98 -9.1232 2.00000 99 -9.0378 2.00000 100 -8.8630 2.00000 101 -8.8515 2.00000 102 -8.6174 2.00000 103 -8.0661 2.00000 104 -7.9308 2.00000 105 -7.8637 2.00000 106 -7.7148 2.00000 107 -7.6960 2.00000 108 -7.6594 2.00000 109 -7.6351 2.00000 110 -7.6108 2.00000 111 -7.6082 2.00000 112 -7.4841 2.00000 113 -7.4586 2.00000 114 -7.4479 2.00000 115 -7.4373 2.00000 116 -7.4174 2.00000 117 -7.3914 2.00000 118 -7.3505 2.00000 119 -7.3067 2.00000 120 -7.2953 2.00000 121 -7.2374 2.00000 122 -7.2199 2.00000 123 -7.1949 2.00000 124 -7.0848 2.00000 125 -7.0188 2.00000 126 -6.9687 2.00000 127 -6.9561 2.00000 128 -6.8869 2.00000 129 -6.8185 2.00000 130 -6.7522 2.00000 131 -6.6413 2.00000 132 -6.6339 2.00000 133 -6.6082 2.00000 134 -6.5682 2.00000 135 -6.5416 2.00000 136 -6.5372 2.00000 137 -6.4228 2.00000 138 -6.3681 2.00000 139 -6.3499 2.00000 140 -6.2328 2.00000 141 -6.2248 2.00000 142 -6.1957 2.00000 143 -6.0989 2.00000 144 -6.0810 2.00000 145 -5.9574 2.00000 146 -5.9174 2.00000 147 -5.7312 2.00000 148 -5.7265 2.00000 149 -5.3607 2.00000 150 -5.2644 2.00000 151 -5.2225 2.00000 152 -5.1464 2.00000 153 -4.9314 2.00000 154 -4.8914 2.00000 155 -4.8052 2.00000 156 -4.7841 2.00000 157 -4.7781 2.00000 158 -4.6757 2.00000 159 -4.6472 2.00000 160 -4.5657 2.00000 161 -4.5325 2.00000 162 -4.5224 2.00000 163 -4.5024 2.00000 164 -4.3640 2.00000 165 -4.3392 2.00000 166 -4.3287 2.00000 167 -4.1510 2.00000 168 -4.1145 2.00000 169 -3.8486 2.00000 170 -3.7429 2.00000 171 -3.7395 2.00000 172 -3.6940 2.00000 173 -3.6430 2.00000 174 -3.6359 2.00000 175 -3.5239 2.00000 176 -3.5103 2.00000 177 -3.5003 2.00000 178 -3.4291 2.00000 179 -3.4117 2.00000 180 -3.4100 2.00000 181 -3.2954 2.00000 182 -3.2723 2.00000 183 -3.2367 2.00000 184 -3.2228 2.00000 185 -3.2027 2.00000 186 -3.1774 2.00000 187 -3.1702 2.00000 188 -3.1585 2.00000 189 -3.1102 2.00000 190 -3.1009 2.00000 191 -3.0827 2.00000 192 -3.0166 2.00000 193 -3.0005 2.00000 194 -2.9410 2.00000 195 -2.9131 2.00000 196 -2.8837 2.00000 197 -2.8606 2.00000 198 -2.8145 2.00000 199 -2.7906 2.00000 200 -2.7364 2.00000 201 -2.7329 2.00000 202 -2.6851 2.00000 203 -2.5844 2.00000 204 -2.5741 2.00000 205 -2.5575 2.00000 206 -2.5450 2.00000 207 -2.5277 2.00000 208 -2.4922 2.00000 209 -2.4280 2.00000 210 -2.3779 2.00000 211 -2.3284 2.00000 212 -2.2706 2.00000 213 -2.2635 2.00000 214 -2.2525 2.00000 215 -2.2052 2.00000 216 -2.2012 2.00000 217 -2.1976 2.00000 218 -2.1109 2.00000 219 -2.0699 2.00000 220 -2.0238 2.00000 221 -1.9623 2.00000 222 -1.9560 2.00000 223 -1.9118 2.00000 224 -1.7889 2.00000 225 -1.7661 2.00000 226 -1.7604 2.00000 227 -1.7525 2.00000 228 -1.6987 2.00000 229 -1.5894 2.00000 230 -1.5644 2.00000 231 -1.5434 2.00000 232 -1.5219 2.00000 233 -1.5187 2.00000 234 -1.4560 2.00000 235 -1.4054 2.00000 236 -1.3922 2.00000 237 -1.3473 2.00000 238 -1.2764 2.00000 239 -1.2690 2.00000 240 -1.2597 2.00000 241 -1.2346 2.00000 242 -1.2020 2.00000 243 -1.1813 2.00000 244 -1.1747 2.00000 245 -1.1358 2.00000 246 -1.1156 2.00000 247 -1.0780 2.00000 248 -1.0693 2.00000 249 -1.0653 2.00000 250 -1.0456 2.00000 251 -1.0144 2.00000 252 -1.0044 2.00000 253 -0.9630 2.00000 254 -0.9596 2.00000 255 -0.9576 2.00000 256 -0.9156 2.00000 257 -0.9113 2.00000 258 -0.8922 2.00000 259 -0.8837 2.00000 260 -0.8831 2.00000 261 -0.8762 2.00000 262 -0.8425 2.00000 263 -0.8382 2.00000 264 -0.8044 2.00000 265 -0.7872 2.00000 266 -0.7753 2.00000 267 -0.7716 2.00000 268 -0.7193 2.00000 269 -0.7131 2.00000 270 -0.7011 2.00000 271 -0.6822 2.00000 272 -0.6799 2.00000 273 -0.6534 2.00000 274 -0.6275 2.00000 275 -0.5855 2.00000 276 -0.5615 2.00000 277 -0.5586 2.00000 278 -0.4943 2.00000 279 -0.3687 2.00000 280 -0.3535 2.00000 281 5.1909 0.00000 282 5.4032 0.00000 283 5.4498 0.00000 284 5.9834 0.00000 285 6.5533 0.00000 286 6.6588 0.00000 287 6.8754 0.00000 288 6.9404 0.00000 289 6.9641 0.00000 290 7.1000 0.00000 291 7.1234 0.00000 292 7.1474 0.00000 293 7.2798 0.00000 294 7.3581 0.00000 295 7.3725 0.00000 296 7.3801 0.00000 297 7.4024 0.00000 298 7.4475 0.00000 299 7.4534 0.00000 300 7.5467 0.00000 301 7.5833 0.00000 302 7.7376 0.00000 303 7.7389 0.00000 304 7.7643 0.00000 305 7.7955 0.00000 306 7.8394 0.00000 307 7.8538 0.00000 308 7.9072 0.00000 309 7.9111 0.00000 310 7.9462 0.00000 311 7.9846 0.00000 312 7.9921 0.00000 313 8.0341 0.00000 314 8.0536 0.00000 315 8.0763 0.00000 316 8.0853 0.00000 317 8.1329 0.00000 318 8.1461 0.00000 319 8.1804 0.00000 320 8.2427 0.00000 321 8.2464 0.00000 322 8.2672 0.00000 323 8.4074 0.00000 324 8.4095 0.00000 325 8.4330 0.00000 326 8.4585 0.00000 327 8.4896 0.00000 328 8.5065 0.00000 329 8.5731 0.00000 330 8.5796 0.00000 331 8.6338 0.00000 332 8.6972 0.00000 333 8.6973 0.00000 334 8.7370 0.00000 335 8.7485 0.00000 336 8.7758 0.00000 337 8.7928 0.00000 338 8.8005 0.00000 339 8.8206 0.00000 340 8.8427 0.00000 341 8.9066 0.00000 342 8.9096 0.00000 343 8.9273 0.00000 344 9.0336 0.00000 345 9.0554 0.00000 346 9.0591 0.00000 347 9.0607 0.00000 348 9.0985 0.00000 349 9.1390 0.00000 350 9.2039 0.00000 351 9.2381 0.00000 352 9.2427 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9866 2.00000 2 -27.9866 2.00000 3 -27.6478 2.00000 4 -27.6477 2.00000 5 -27.5503 2.00000 6 -27.5503 2.00000 7 -27.5440 2.00000 8 -27.5439 2.00000 9 -23.4740 2.00000 10 -23.4646 2.00000 11 -23.4057 2.00000 12 -23.4026 2.00000 13 -23.1193 2.00000 14 -23.1138 2.00000 15 -23.0589 2.00000 16 -23.0542 2.00000 17 -20.0072 2.00000 18 -19.9758 2.00000 19 -19.9276 2.00000 20 -19.8860 2.00000 21 -19.7684 2.00000 22 -19.7600 2.00000 23 -19.7229 2.00000 24 -19.7221 2.00000 25 -19.6736 2.00000 26 -19.6590 2.00000 27 -19.6248 2.00000 28 -19.6218 2.00000 29 -19.5543 2.00000 30 -19.5527 2.00000 31 -19.5403 2.00000 32 -19.5397 2.00000 33 -19.5225 2.00000 34 -19.4856 2.00000 35 -19.4819 2.00000 36 -19.4789 2.00000 37 -19.3036 2.00000 38 -19.2753 2.00000 39 -19.2288 2.00000 40 -19.2284 2.00000 41 -19.2190 2.00000 42 -19.2105 2.00000 43 -19.1897 2.00000 44 -19.1897 2.00000 45 -19.1798 2.00000 46 -19.1654 2.00000 47 -19.1172 2.00000 48 -19.1084 2.00000 49 -19.1000 2.00000 50 -19.0612 2.00000 51 -18.9591 2.00000 52 -18.9285 2.00000 53 -18.9223 2.00000 54 -18.9193 2.00000 55 -18.8753 2.00000 56 -18.8615 2.00000 57 -18.8608 2.00000 58 -18.8599 2.00000 59 -18.8236 2.00000 60 -18.8028 2.00000 61 -18.7678 2.00000 62 -18.7434 2.00000 63 -13.4371 2.00000 64 -13.4366 2.00000 65 -12.8744 2.00000 66 -12.8695 2.00000 67 -12.7869 2.00000 68 -12.7860 2.00000 69 -12.7309 2.00000 70 -12.7267 2.00000 71 -11.5005 2.00000 72 -11.4999 2.00000 73 -11.4934 2.00000 74 -11.4915 2.00000 75 -11.4641 2.00000 76 -11.4636 2.00000 77 -11.1857 2.00000 78 -11.1809 2.00000 79 -11.1617 2.00000 80 -11.1562 2.00000 81 -11.1540 2.00000 82 -11.1509 2.00000 83 -11.1321 2.00000 84 -11.1263 2.00000 85 -11.0999 2.00000 86 -11.0960 2.00000 87 -11.0704 2.00000 88 -11.0660 2.00000 89 -11.0463 2.00000 90 -11.0430 2.00000 91 -11.0419 2.00000 92 -11.0405 2.00000 93 -11.0316 2.00000 94 -11.0290 2.00000 95 -9.4474 2.00000 96 -9.2573 2.00000 97 -9.2401 2.00000 98 -9.0952 2.00000 99 -9.0567 2.00000 100 -8.8931 2.00000 101 -8.8869 2.00000 102 -8.7281 2.00000 103 -8.0388 2.00000 104 -7.9682 2.00000 105 -7.9148 2.00000 106 -7.6962 2.00000 107 -7.6912 2.00000 108 -7.6807 2.00000 109 -7.6368 2.00000 110 -7.6005 2.00000 111 -7.5890 2.00000 112 -7.5028 2.00000 113 -7.4910 2.00000 114 -7.4490 2.00000 115 -7.4388 2.00000 116 -7.4183 2.00000 117 -7.3915 2.00000 118 -7.3365 2.00000 119 -7.3077 2.00000 120 -7.2867 2.00000 121 -7.2776 2.00000 122 -7.1862 2.00000 123 -7.1435 2.00000 124 -7.0837 2.00000 125 -7.0344 2.00000 126 -6.9306 2.00000 127 -6.9110 2.00000 128 -6.8990 2.00000 129 -6.7504 2.00000 130 -6.7237 2.00000 131 -6.6848 2.00000 132 -6.6501 2.00000 133 -6.5936 2.00000 134 -6.5855 2.00000 135 -6.5569 2.00000 136 -6.5155 2.00000 137 -6.4015 2.00000 138 -6.3429 2.00000 139 -6.2876 2.00000 140 -6.2783 2.00000 141 -6.2709 2.00000 142 -6.1596 2.00000 143 -6.1357 2.00000 144 -6.1306 2.00000 145 -5.9475 2.00000 146 -5.9286 2.00000 147 -5.7452 2.00000 148 -5.7040 2.00000 149 -5.3536 2.00000 150 -5.2769 2.00000 151 -5.1566 2.00000 152 -5.1307 2.00000 153 -4.9692 2.00000 154 -4.8742 2.00000 155 -4.8219 2.00000 156 -4.8151 2.00000 157 -4.7908 2.00000 158 -4.6579 2.00000 159 -4.6330 2.00000 160 -4.5942 2.00000 161 -4.5654 2.00000 162 -4.5437 2.00000 163 -4.4591 2.00000 164 -4.3595 2.00000 165 -4.3105 2.00000 166 -4.2740 2.00000 167 -4.2266 2.00000 168 -4.2001 2.00000 169 -3.8161 2.00000 170 -3.8041 2.00000 171 -3.7752 2.00000 172 -3.6593 2.00000 173 -3.6071 2.00000 174 -3.5747 2.00000 175 -3.5073 2.00000 176 -3.4669 2.00000 177 -3.4075 2.00000 178 -3.3625 2.00000 179 -3.3572 2.00000 180 -3.3136 2.00000 181 -3.3063 2.00000 182 -3.2681 2.00000 183 -3.2127 2.00000 184 -3.2071 2.00000 185 -3.1955 2.00000 186 -3.1911 2.00000 187 -3.1536 2.00000 188 -3.1490 2.00000 189 -3.1284 2.00000 190 -3.1192 2.00000 191 -3.0757 2.00000 192 -3.0511 2.00000 193 -3.0444 2.00000 194 -2.9754 2.00000 195 -2.9468 2.00000 196 -2.9209 2.00000 197 -2.8943 2.00000 198 -2.8714 2.00000 199 -2.8103 2.00000 200 -2.7755 2.00000 201 -2.7453 2.00000 202 -2.6689 2.00000 203 -2.6314 2.00000 204 -2.6131 2.00000 205 -2.6105 2.00000 206 -2.6034 2.00000 207 -2.5352 2.00000 208 -2.5230 2.00000 209 -2.3995 2.00000 210 -2.3855 2.00000 211 -2.3239 2.00000 212 -2.3042 2.00000 213 -2.2418 2.00000 214 -2.2371 2.00000 215 -2.2034 2.00000 216 -2.1876 2.00000 217 -2.1479 2.00000 218 -2.0286 2.00000 219 -2.0102 2.00000 220 -2.0040 2.00000 221 -1.9636 2.00000 222 -1.9460 2.00000 223 -1.8699 2.00000 224 -1.7835 2.00000 225 -1.7518 2.00000 226 -1.7500 2.00000 227 -1.7431 2.00000 228 -1.7353 2.00000 229 -1.5621 2.00000 230 -1.5563 2.00000 231 -1.5401 2.00000 232 -1.5355 2.00000 233 -1.5147 2.00000 234 -1.4799 2.00000 235 -1.4289 2.00000 236 -1.4060 2.00000 237 -1.3352 2.00000 238 -1.3065 2.00000 239 -1.2740 2.00000 240 -1.2341 2.00000 241 -1.2065 2.00000 242 -1.1946 2.00000 243 -1.1801 2.00000 244 -1.1798 2.00000 245 -1.1490 2.00000 246 -1.1097 2.00000 247 -1.0857 2.00000 248 -1.0677 2.00000 249 -1.0432 2.00000 250 -1.0379 2.00000 251 -1.0055 2.00000 252 -0.9989 2.00000 253 -0.9731 2.00000 254 -0.9489 2.00000 255 -0.9414 2.00000 256 -0.9272 2.00000 257 -0.9144 2.00000 258 -0.9093 2.00000 259 -0.8991 2.00000 260 -0.8935 2.00000 261 -0.8638 2.00000 262 -0.8622 2.00000 263 -0.8484 2.00000 264 -0.8270 2.00000 265 -0.8065 2.00000 266 -0.7976 2.00000 267 -0.7545 2.00000 268 -0.7535 2.00000 269 -0.7363 2.00000 270 -0.7185 2.00000 271 -0.7146 2.00000 272 -0.6562 2.00000 273 -0.6520 2.00000 274 -0.6438 2.00000 275 -0.5711 2.00000 276 -0.5710 2.00000 277 -0.5509 2.00000 278 -0.5366 2.00000 279 -0.3673 2.00000 280 -0.3417 2.00000 281 5.2281 0.00000 282 5.4683 0.00000 283 6.2280 0.00000 284 6.2297 0.00000 285 6.3538 0.00000 286 6.4468 0.00000 287 6.5756 0.00000 288 6.7859 0.00000 289 6.7981 0.00000 290 6.8794 0.00000 291 7.0288 0.00000 292 7.0694 0.00000 293 7.1247 0.00000 294 7.1524 0.00000 295 7.2743 0.00000 296 7.3318 0.00000 297 7.3318 0.00000 298 7.3519 0.00000 299 7.3712 0.00000 300 7.6058 0.00000 301 7.6134 0.00000 302 7.6359 0.00000 303 7.7297 0.00000 304 7.7722 0.00000 305 7.7808 0.00000 306 7.8286 0.00000 307 7.8720 0.00000 308 7.9342 0.00000 309 7.9577 0.00000 310 8.0378 0.00000 311 8.0400 0.00000 312 8.0550 0.00000 313 8.0769 0.00000 314 8.0796 0.00000 315 8.1215 0.00000 316 8.1900 0.00000 317 8.2207 0.00000 318 8.2441 0.00000 319 8.2491 0.00000 320 8.2898 0.00000 321 8.3281 0.00000 322 8.4011 0.00000 323 8.4026 0.00000 324 8.4187 0.00000 325 8.4902 0.00000 326 8.5118 0.00000 327 8.5387 0.00000 328 8.5621 0.00000 329 8.5626 0.00000 330 8.5870 0.00000 331 8.5964 0.00000 332 8.7508 0.00000 333 8.7606 0.00000 334 8.7620 0.00000 335 8.7934 0.00000 336 8.7952 0.00000 337 8.8313 0.00000 338 8.8772 0.00000 339 8.8876 0.00000 340 8.9092 0.00000 341 8.9108 0.00000 342 8.9370 0.00000 343 8.9832 0.00000 344 8.9882 0.00000 345 9.0733 0.00000 346 9.0825 0.00000 347 9.1026 0.00000 348 9.1226 0.00000 349 9.1297 0.00000 350 9.1298 0.00000 351 9.2348 0.00000 352 9.2817 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9866 2.00000 2 -27.9866 2.00000 3 -27.6478 2.00000 4 -27.6478 2.00000 5 -27.5503 2.00000 6 -27.5503 2.00000 7 -27.5439 2.00000 8 -27.5439 2.00000 9 -23.4733 2.00000 10 -23.4654 2.00000 11 -23.4066 2.00000 12 -23.4017 2.00000 13 -23.1199 2.00000 14 -23.1133 2.00000 15 -23.0584 2.00000 16 -23.0548 2.00000 17 -20.0071 2.00000 18 -19.9762 2.00000 19 -19.9276 2.00000 20 -19.8866 2.00000 21 -19.7659 2.00000 22 -19.7589 2.00000 23 -19.7253 2.00000 24 -19.7240 2.00000 25 -19.6721 2.00000 26 -19.6595 2.00000 27 -19.6252 2.00000 28 -19.6236 2.00000 29 -19.5557 2.00000 30 -19.5512 2.00000 31 -19.5403 2.00000 32 -19.5402 2.00000 33 -19.5209 2.00000 34 -19.4894 2.00000 35 -19.4825 2.00000 36 -19.4754 2.00000 37 -19.3001 2.00000 38 -19.2784 2.00000 39 -19.2329 2.00000 40 -19.2243 2.00000 41 -19.2200 2.00000 42 -19.2120 2.00000 43 -19.1929 2.00000 44 -19.1866 2.00000 45 -19.1792 2.00000 46 -19.1673 2.00000 47 -19.1132 2.00000 48 -19.1118 2.00000 49 -19.0917 2.00000 50 -19.0669 2.00000 51 -18.9605 2.00000 52 -18.9287 2.00000 53 -18.9215 2.00000 54 -18.9196 2.00000 55 -18.8759 2.00000 56 -18.8622 2.00000 57 -18.8605 2.00000 58 -18.8585 2.00000 59 -18.8237 2.00000 60 -18.8030 2.00000 61 -18.7678 2.00000 62 -18.7436 2.00000 63 -13.4370 2.00000 64 -13.4367 2.00000 65 -12.8722 2.00000 66 -12.8718 2.00000 67 -12.7868 2.00000 68 -12.7861 2.00000 69 -12.7287 2.00000 70 -12.7285 2.00000 71 -11.5005 2.00000 72 -11.5001 2.00000 73 -11.4928 2.00000 74 -11.4920 2.00000 75 -11.4640 2.00000 76 -11.4637 2.00000 77 -11.1836 2.00000 78 -11.1836 2.00000 79 -11.1612 2.00000 80 -11.1608 2.00000 81 -11.1497 2.00000 82 -11.1495 2.00000 83 -11.1304 2.00000 84 -11.1302 2.00000 85 -11.0976 2.00000 86 -11.0975 2.00000 87 -11.0682 2.00000 88 -11.0681 2.00000 89 -11.0448 2.00000 90 -11.0446 2.00000 91 -11.0415 2.00000 92 -11.0413 2.00000 93 -11.0302 2.00000 94 -11.0301 2.00000 95 -9.4480 2.00000 96 -9.2561 2.00000 97 -9.2377 2.00000 98 -9.0887 2.00000 99 -9.0589 2.00000 100 -8.9033 2.00000 101 -8.8879 2.00000 102 -8.7239 2.00000 103 -8.0374 2.00000 104 -7.9706 2.00000 105 -7.9128 2.00000 106 -7.7031 2.00000 107 -7.7006 2.00000 108 -7.6578 2.00000 109 -7.6400 2.00000 110 -7.5994 2.00000 111 -7.5690 2.00000 112 -7.5624 2.00000 113 -7.5048 2.00000 114 -7.4362 2.00000 115 -7.4164 2.00000 116 -7.3919 2.00000 117 -7.3756 2.00000 118 -7.3609 2.00000 119 -7.2987 2.00000 120 -7.2788 2.00000 121 -7.2739 2.00000 122 -7.1915 2.00000 123 -7.1569 2.00000 124 -7.0827 2.00000 125 -7.0528 2.00000 126 -6.9222 2.00000 127 -6.8995 2.00000 128 -6.8922 2.00000 129 -6.7641 2.00000 130 -6.7351 2.00000 131 -6.6904 2.00000 132 -6.6754 2.00000 133 -6.5815 2.00000 134 -6.5559 2.00000 135 -6.5515 2.00000 136 -6.5444 2.00000 137 -6.3842 2.00000 138 -6.3069 2.00000 139 -6.3040 2.00000 140 -6.2936 2.00000 141 -6.2672 2.00000 142 -6.1516 2.00000 143 -6.1469 2.00000 144 -6.1355 2.00000 145 -5.9424 2.00000 146 -5.9319 2.00000 147 -5.7332 2.00000 148 -5.7170 2.00000 149 -5.3281 2.00000 150 -5.2870 2.00000 151 -5.1596 2.00000 152 -5.1544 2.00000 153 -4.9244 2.00000 154 -4.9226 2.00000 155 -4.8264 2.00000 156 -4.7927 2.00000 157 -4.7497 2.00000 158 -4.7215 2.00000 159 -4.5992 2.00000 160 -4.5807 2.00000 161 -4.5782 2.00000 162 -4.5523 2.00000 163 -4.4222 2.00000 164 -4.4121 2.00000 165 -4.3096 2.00000 166 -4.2807 2.00000 167 -4.2317 2.00000 168 -4.1945 2.00000 169 -3.8220 2.00000 170 -3.8079 2.00000 171 -3.7672 2.00000 172 -3.6459 2.00000 173 -3.5955 2.00000 174 -3.5951 2.00000 175 -3.5179 2.00000 176 -3.4516 2.00000 177 -3.3886 2.00000 178 -3.3539 2.00000 179 -3.3518 2.00000 180 -3.3414 2.00000 181 -3.3225 2.00000 182 -3.2534 2.00000 183 -3.2310 2.00000 184 -3.2167 2.00000 185 -3.1971 2.00000 186 -3.1797 2.00000 187 -3.1671 2.00000 188 -3.1325 2.00000 189 -3.1192 2.00000 190 -3.1060 2.00000 191 -3.0741 2.00000 192 -3.0596 2.00000 193 -3.0416 2.00000 194 -2.9581 2.00000 195 -2.9405 2.00000 196 -2.9206 2.00000 197 -2.8791 2.00000 198 -2.8646 2.00000 199 -2.7867 2.00000 200 -2.7808 2.00000 201 -2.7445 2.00000 202 -2.7367 2.00000 203 -2.6347 2.00000 204 -2.6306 2.00000 205 -2.6063 2.00000 206 -2.5819 2.00000 207 -2.5380 2.00000 208 -2.5299 2.00000 209 -2.3921 2.00000 210 -2.3603 2.00000 211 -2.3202 2.00000 212 -2.3006 2.00000 213 -2.2548 2.00000 214 -2.2463 2.00000 215 -2.1885 2.00000 216 -2.1799 2.00000 217 -2.1641 2.00000 218 -2.0446 2.00000 219 -2.0392 2.00000 220 -1.9697 2.00000 221 -1.9574 2.00000 222 -1.9522 2.00000 223 -1.8770 2.00000 224 -1.7776 2.00000 225 -1.7662 2.00000 226 -1.7577 2.00000 227 -1.7485 2.00000 228 -1.7363 2.00000 229 -1.5667 2.00000 230 -1.5484 2.00000 231 -1.5427 2.00000 232 -1.5346 2.00000 233 -1.4889 2.00000 234 -1.4760 2.00000 235 -1.4334 2.00000 236 -1.3987 2.00000 237 -1.3388 2.00000 238 -1.3184 2.00000 239 -1.2721 2.00000 240 -1.2292 2.00000 241 -1.2084 2.00000 242 -1.1947 2.00000 243 -1.1831 2.00000 244 -1.1799 2.00000 245 -1.1308 2.00000 246 -1.1276 2.00000 247 -1.0951 2.00000 248 -1.0538 2.00000 249 -1.0499 2.00000 250 -1.0271 2.00000 251 -1.0032 2.00000 252 -0.9948 2.00000 253 -0.9895 2.00000 254 -0.9858 2.00000 255 -0.9484 2.00000 256 -0.9342 2.00000 257 -0.9061 2.00000 258 -0.8957 2.00000 259 -0.8935 2.00000 260 -0.8800 2.00000 261 -0.8586 2.00000 262 -0.8398 2.00000 263 -0.8211 2.00000 264 -0.8170 2.00000 265 -0.8019 2.00000 266 -0.7930 2.00000 267 -0.7904 2.00000 268 -0.7651 2.00000 269 -0.7253 2.00000 270 -0.7215 2.00000 271 -0.7062 2.00000 272 -0.6800 2.00000 273 -0.6509 2.00000 274 -0.6462 2.00000 275 -0.6017 2.00000 276 -0.5761 2.00000 277 -0.5610 2.00000 278 -0.4847 2.00000 279 -0.3680 2.00000 280 -0.3591 2.00000 281 5.3980 0.00000 282 5.7012 0.00000 283 5.8016 0.00000 284 5.8798 0.00000 285 6.4073 0.00000 286 6.4793 0.00000 287 6.6244 0.00000 288 6.7547 0.00000 289 6.7616 0.00000 290 6.9076 0.00000 291 7.0952 0.00000 292 7.0986 0.00000 293 7.1799 0.00000 294 7.2758 0.00000 295 7.3100 0.00000 296 7.3706 0.00000 297 7.3735 0.00000 298 7.4624 0.00000 299 7.5141 0.00000 300 7.5200 0.00000 301 7.5932 0.00000 302 7.6420 0.00000 303 7.6569 0.00000 304 7.7948 0.00000 305 7.8243 0.00000 306 7.8380 0.00000 307 7.8896 0.00000 308 7.9187 0.00000 309 7.9191 0.00000 310 7.9583 0.00000 311 8.0286 0.00000 312 8.0398 0.00000 313 8.0659 0.00000 314 8.1102 0.00000 315 8.1277 0.00000 316 8.1692 0.00000 317 8.2005 0.00000 318 8.2129 0.00000 319 8.2542 0.00000 320 8.2603 0.00000 321 8.3714 0.00000 322 8.3757 0.00000 323 8.4075 0.00000 324 8.4251 0.00000 325 8.4734 0.00000 326 8.4753 0.00000 327 8.5102 0.00000 328 8.5277 0.00000 329 8.5498 0.00000 330 8.5785 0.00000 331 8.6380 0.00000 332 8.6397 0.00000 333 8.6729 0.00000 334 8.7137 0.00000 335 8.7655 0.00000 336 8.7961 0.00000 337 8.8126 0.00000 338 8.8145 0.00000 339 8.8546 0.00000 340 8.9249 0.00000 341 8.9425 0.00000 342 8.9948 0.00000 343 9.0448 0.00000 344 9.0490 0.00000 345 9.0969 0.00000 346 9.1043 0.00000 347 9.1548 0.00000 348 9.1561 0.00000 349 9.1690 0.00000 350 9.1899 0.00000 351 9.1938 0.00000 352 9.2793 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9866 2.00000 2 -27.9866 2.00000 3 -27.6478 2.00000 4 -27.6477 2.00000 5 -27.5503 2.00000 6 -27.5503 2.00000 7 -27.5440 2.00000 8 -27.5439 2.00000 9 -23.4724 2.00000 10 -23.4662 2.00000 11 -23.4075 2.00000 12 -23.4009 2.00000 13 -23.1204 2.00000 14 -23.1127 2.00000 15 -23.0579 2.00000 16 -23.0553 2.00000 17 -20.0077 2.00000 18 -19.9754 2.00000 19 -19.9279 2.00000 20 -19.8859 2.00000 21 -19.7633 2.00000 22 -19.7597 2.00000 23 -19.7287 2.00000 24 -19.7244 2.00000 25 -19.6691 2.00000 26 -19.6599 2.00000 27 -19.6255 2.00000 28 -19.6247 2.00000 29 -19.5552 2.00000 30 -19.5523 2.00000 31 -19.5446 2.00000 32 -19.5349 2.00000 33 -19.5204 2.00000 34 -19.4933 2.00000 35 -19.4824 2.00000 36 -19.4726 2.00000 37 -19.2960 2.00000 38 -19.2807 2.00000 39 -19.2387 2.00000 40 -19.2229 2.00000 41 -19.2185 2.00000 42 -19.2130 2.00000 43 -19.1951 2.00000 44 -19.1822 2.00000 45 -19.1798 2.00000 46 -19.1700 2.00000 47 -19.1165 2.00000 48 -19.1021 2.00000 49 -19.0888 2.00000 50 -19.0726 2.00000 51 -18.9599 2.00000 52 -18.9286 2.00000 53 -18.9224 2.00000 54 -18.9201 2.00000 55 -18.8766 2.00000 56 -18.8629 2.00000 57 -18.8590 2.00000 58 -18.8581 2.00000 59 -18.8236 2.00000 60 -18.8030 2.00000 61 -18.7679 2.00000 62 -18.7437 2.00000 63 -13.4374 2.00000 64 -13.4363 2.00000 65 -12.8741 2.00000 66 -12.8699 2.00000 67 -12.7876 2.00000 68 -12.7851 2.00000 69 -12.7308 2.00000 70 -12.7265 2.00000 71 -11.5005 2.00000 72 -11.5003 2.00000 73 -11.4942 2.00000 74 -11.4907 2.00000 75 -11.4639 2.00000 76 -11.4638 2.00000 77 -11.1856 2.00000 78 -11.1811 2.00000 79 -11.1613 2.00000 80 -11.1571 2.00000 81 -11.1546 2.00000 82 -11.1504 2.00000 83 -11.1331 2.00000 84 -11.1257 2.00000 85 -11.0994 2.00000 86 -11.0970 2.00000 87 -11.0708 2.00000 88 -11.0655 2.00000 89 -11.0465 2.00000 90 -11.0426 2.00000 91 -11.0426 2.00000 92 -11.0402 2.00000 93 -11.0315 2.00000 94 -11.0288 2.00000 95 -9.4485 2.00000 96 -9.2539 2.00000 97 -9.2349 2.00000 98 -9.0794 2.00000 99 -9.0666 2.00000 100 -8.9051 2.00000 101 -8.8965 2.00000 102 -8.7190 2.00000 103 -8.0400 2.00000 104 -7.9678 2.00000 105 -7.9115 2.00000 106 -7.7186 2.00000 107 -7.6837 2.00000 108 -7.6717 2.00000 109 -7.6362 2.00000 110 -7.6079 2.00000 111 -7.5919 2.00000 112 -7.5057 2.00000 113 -7.4986 2.00000 114 -7.4412 2.00000 115 -7.4385 2.00000 116 -7.4027 2.00000 117 -7.3859 2.00000 118 -7.3186 2.00000 119 -7.2901 2.00000 120 -7.2894 2.00000 121 -7.2747 2.00000 122 -7.1829 2.00000 123 -7.1813 2.00000 124 -7.1023 2.00000 125 -7.0319 2.00000 126 -6.9121 2.00000 127 -6.8955 2.00000 128 -6.8838 2.00000 129 -6.7846 2.00000 130 -6.7576 2.00000 131 -6.6763 2.00000 132 -6.6356 2.00000 133 -6.6235 2.00000 134 -6.6225 2.00000 135 -6.5263 2.00000 136 -6.5057 2.00000 137 -6.3671 2.00000 138 -6.3081 2.00000 139 -6.3056 2.00000 140 -6.2925 2.00000 141 -6.2659 2.00000 142 -6.1769 2.00000 143 -6.1347 2.00000 144 -6.1285 2.00000 145 -5.9578 2.00000 146 -5.9125 2.00000 147 -5.7323 2.00000 148 -5.7247 2.00000 149 -5.3389 2.00000 150 -5.2296 2.00000 151 -5.2007 2.00000 152 -5.1507 2.00000 153 -4.9462 2.00000 154 -4.9154 2.00000 155 -4.8252 2.00000 156 -4.8025 2.00000 157 -4.7772 2.00000 158 -4.6547 2.00000 159 -4.6165 2.00000 160 -4.5763 2.00000 161 -4.5670 2.00000 162 -4.5584 2.00000 163 -4.4635 2.00000 164 -4.3986 2.00000 165 -4.3038 2.00000 166 -4.2888 2.00000 167 -4.2263 2.00000 168 -4.2008 2.00000 169 -3.8147 2.00000 170 -3.8075 2.00000 171 -3.7805 2.00000 172 -3.6407 2.00000 173 -3.6193 2.00000 174 -3.5729 2.00000 175 -3.4891 2.00000 176 -3.4419 2.00000 177 -3.3868 2.00000 178 -3.3768 2.00000 179 -3.3461 2.00000 180 -3.3361 2.00000 181 -3.3174 2.00000 182 -3.2776 2.00000 183 -3.2366 2.00000 184 -3.2136 2.00000 185 -3.1785 2.00000 186 -3.1702 2.00000 187 -3.1629 2.00000 188 -3.1229 2.00000 189 -3.1174 2.00000 190 -3.1026 2.00000 191 -3.0901 2.00000 192 -3.0545 2.00000 193 -3.0383 2.00000 194 -2.9857 2.00000 195 -2.9550 2.00000 196 -2.9423 2.00000 197 -2.8749 2.00000 198 -2.8347 2.00000 199 -2.7981 2.00000 200 -2.7687 2.00000 201 -2.7359 2.00000 202 -2.7243 2.00000 203 -2.6385 2.00000 204 -2.6295 2.00000 205 -2.6143 2.00000 206 -2.5695 2.00000 207 -2.5337 2.00000 208 -2.5217 2.00000 209 -2.4294 2.00000 210 -2.3467 2.00000 211 -2.3117 2.00000 212 -2.2971 2.00000 213 -2.2672 2.00000 214 -2.2419 2.00000 215 -2.1980 2.00000 216 -2.1697 2.00000 217 -2.1603 2.00000 218 -2.0575 2.00000 219 -2.0008 2.00000 220 -1.9946 2.00000 221 -1.9645 2.00000 222 -1.9638 2.00000 223 -1.8802 2.00000 224 -1.7867 2.00000 225 -1.7711 2.00000 226 -1.7598 2.00000 227 -1.7502 2.00000 228 -1.7373 2.00000 229 -1.5634 2.00000 230 -1.5469 2.00000 231 -1.5397 2.00000 232 -1.5336 2.00000 233 -1.4774 2.00000 234 -1.4729 2.00000 235 -1.4246 2.00000 236 -1.3952 2.00000 237 -1.3419 2.00000 238 -1.3068 2.00000 239 -1.2639 2.00000 240 -1.2612 2.00000 241 -1.2219 2.00000 242 -1.2148 2.00000 243 -1.1836 2.00000 244 -1.1806 2.00000 245 -1.1528 2.00000 246 -1.1321 2.00000 247 -1.0753 2.00000 248 -1.0650 2.00000 249 -1.0444 2.00000 250 -1.0159 2.00000 251 -1.0064 2.00000 252 -0.9977 2.00000 253 -0.9536 2.00000 254 -0.9531 2.00000 255 -0.9256 2.00000 256 -0.9204 2.00000 257 -0.9186 2.00000 258 -0.9156 2.00000 259 -0.8944 2.00000 260 -0.8662 2.00000 261 -0.8655 2.00000 262 -0.8578 2.00000 263 -0.8576 2.00000 264 -0.8243 2.00000 265 -0.8160 2.00000 266 -0.7855 2.00000 267 -0.7611 2.00000 268 -0.7424 2.00000 269 -0.7271 2.00000 270 -0.7224 2.00000 271 -0.7062 2.00000 272 -0.6787 2.00000 273 -0.6508 2.00000 274 -0.6487 2.00000 275 -0.6195 2.00000 276 -0.5930 2.00000 277 -0.5534 2.00000 278 -0.4896 2.00000 279 -0.3579 2.00000 280 -0.3572 2.00000 281 5.4840 0.00000 282 5.7247 0.00000 283 5.9530 0.00000 284 5.9961 0.00000 285 6.0553 0.00000 286 6.2263 0.00000 287 6.3635 0.00000 288 6.7178 0.00000 289 7.0008 0.00000 290 7.0139 0.00000 291 7.1651 0.00000 292 7.2189 0.00000 293 7.2406 0.00000 294 7.2966 0.00000 295 7.3370 0.00000 296 7.3840 0.00000 297 7.3994 0.00000 298 7.4040 0.00000 299 7.4575 0.00000 300 7.5834 0.00000 301 7.6177 0.00000 302 7.6647 0.00000 303 7.7678 0.00000 304 7.7704 0.00000 305 7.7868 0.00000 306 7.8505 0.00000 307 7.8911 0.00000 308 7.8988 0.00000 309 7.9062 0.00000 310 7.9887 0.00000 311 8.0104 0.00000 312 8.0580 0.00000 313 8.0752 0.00000 314 8.1305 0.00000 315 8.1317 0.00000 316 8.1509 0.00000 317 8.1598 0.00000 318 8.2288 0.00000 319 8.2350 0.00000 320 8.2742 0.00000 321 8.3014 0.00000 322 8.3386 0.00000 323 8.3792 0.00000 324 8.3837 0.00000 325 8.4192 0.00000 326 8.4361 0.00000 327 8.4658 0.00000 328 8.5520 0.00000 329 8.5715 0.00000 330 8.6082 0.00000 331 8.6191 0.00000 332 8.6638 0.00000 333 8.7152 0.00000 334 8.7698 0.00000 335 8.7744 0.00000 336 8.7953 0.00000 337 8.8029 0.00000 338 8.8586 0.00000 339 8.8760 0.00000 340 8.8923 0.00000 341 8.9116 0.00000 342 8.9203 0.00000 343 8.9387 0.00000 344 9.0509 0.00000 345 9.0562 0.00000 346 9.1100 0.00000 347 9.1776 0.00000 348 9.2148 0.00000 349 9.2252 0.00000 350 9.2348 0.00000 351 9.2627 0.00000 352 9.2686 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.152 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.152 -2.161 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.726 0.000 -0.000 -16.480 0.000 -0.000 -0.001 -0.001 0.000 -16.728 0.001 0.000 -16.483 0.001 -0.001 -0.001 -0.000 0.001 -16.727 -0.000 0.001 -16.482 0.000 0.000 -16.480 0.000 -0.000 -16.231 0.000 -0.000 -0.001 -0.001 0.000 -16.483 0.001 0.000 -16.233 0.001 -0.001 -0.001 -0.000 0.001 -16.482 -0.000 0.001 -16.232 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.224 0.000 0.085 0.013 0.000 -0.073 -0.000 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.400 0.000 0.000 -1.372 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.018 0.085 0.000 3.233 0.004 0.000 -1.240 0.006 0.000 0.000 0.033 -0.014 -0.005 -0.025 0.013 0.000 0.004 3.333 0.000 0.006 -1.323 0.000 0.000 -0.018 -0.008 -0.012 0.000 0.000 -1.372 0.000 0.000 1.355 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.073 0.000 -1.240 0.006 0.000 1.257 -0.016 0.000 0.000 -0.027 0.014 0.004 0.025 -0.000 0.000 0.006 -1.323 0.000 -0.016 1.323 0.000 0.000 0.014 0.008 0.012 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.012 0.000 0.004 0.012 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2997684 Edisp (eV): -12.71518 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.70752 1160.70752 1160.70752 Ewald -5425.92258 -8336.76439 -7295.29566 -0.00000 0.00000 408.12511 Hartree 5823.21950 3870.98571 4331.57824 0.00000 0.00000 271.85927 E(xc) -2509.68441 -2514.26397 -2510.92569 0.00014 0.00002 1.26654 Local -8685.62089 -4034.57813 -5331.58638 0.00180 0.00000 -656.25538 n-local -688.15912 -696.88444 -688.45969 -0.01438 -0.00015 -1.84631 augment 157.14452 170.47609 156.20158 -0.00199 0.00016 -0.67823 Kinetic 10182.15641 10395.07153 10191.00633 0.06250 0.00109 -22.75130 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83426 -14.92726 -13.59946 -0.00000 0.00000 0.34306 ------------------------------------------------------------------------------------- Total 0.00669 -0.17733 -0.37321 0.00000 0.00000 0.06274 in kB 0.00721 -0.19099 -0.40194 0.00000 0.00000 0.06757 external pressure = -0.20 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.66 direct lattice vectors reciprocal lattice vectors 19.738208448 0.000000000 -0.107557471 0.050688461 -0.062534895 0.004643167 9.869104224 7.995535962 -0.053778735 0.000000000 0.125069790 0.000000000 -0.863911208 0.000000000 9.431133072 0.000578077 0.000000000 0.106084751 length of vectors 19.738501497 12.701602484 9.470618438 0.080631831 0.125069790 0.106086326 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.131E-04 0.491E+02 0.127E+03 -.423E-11 -.496E+02 0.565E+00 0.000E+00 0.496E+00 0.320E-02 -.208E-06 0.889E-03 0.127E+03 -.131E-04 -.491E+02 -.127E+03 0.540E-11 0.496E+02 -.565E+00 0.000E+00 -.496E+00 -.320E-02 0.208E-06 -.889E-03 -.133E+03 0.385E-06 0.590E+02 0.133E+03 0.758E-12 -.592E+02 0.659E+00 0.000E+00 0.181E+00 -.442E-02 0.125E-06 -.273E-02 0.133E+03 -.385E-06 -.590E+02 -.133E+03 0.931E-12 0.592E+02 -.659E+00 0.000E+00 -.181E+00 0.442E-02 -.125E-06 0.273E-02 -.350E+02 -.763E+02 -.646E+02 0.344E+02 0.757E+02 0.651E+02 0.483E+00 0.584E+00 -.446E+00 -.116E-02 -.330E-03 -.253E-02 0.350E+02 -.763E+02 0.646E+02 -.344E+02 0.757E+02 -.651E+02 -.483E+00 0.584E+00 0.446E+00 0.116E-02 -.330E-03 0.253E-02 0.350E+02 0.763E+02 0.646E+02 -.344E+02 -.757E+02 -.651E+02 -.483E+00 -.584E+00 0.446E+00 0.116E-02 0.330E-03 0.253E-02 -.350E+02 0.763E+02 -.646E+02 0.344E+02 -.757E+02 0.651E+02 0.483E+00 -.584E+00 -.446E+00 -.116E-02 0.330E-03 -.253E-02 -.698E-12 0.198E-13 -.216E-11 -.954E-13 -.107E-12 -.315E-12 -.237E-28 0.000E+00 0.000E+00 -.735E-12 0.192E-12 0.686E-13 0.469E-13 0.551E-13 0.171E-13 0.345E-12 0.127E-12 -.277E-13 -.125E-27 0.000E+00 0.000E+00 -.173E-12 -.274E-12 0.717E-12 -.546E-13 -.151E-13 -.324E-13 -.403E-12 -.188E-12 -.217E-12 -.757E-28 0.000E+00 0.202E-27 0.158E-12 -.766E-12 -.129E-11 -.470E-12 -.384E-12 0.187E-11 -.407E-13 0.386E-12 0.575E-12 -.505E-28 0.000E+00 0.000E+00 -.365E-12 -.121E-11 -.625E-13 -.155E+01 0.129E+01 0.303E+01 0.150E+01 -.114E+01 -.344E+01 0.522E-01 -.118E+00 0.388E+00 -.894E-04 -.111E-02 0.178E-03 0.155E+01 0.129E+01 -.303E+01 -.150E+01 -.114E+01 0.344E+01 -.522E-01 -.118E+00 -.388E+00 0.895E-04 -.111E-02 -.178E-03 0.155E+01 -.129E+01 -.303E+01 -.150E+01 0.114E+01 0.344E+01 -.522E-01 0.118E+00 -.388E+00 0.894E-04 0.111E-02 -.178E-03 -.155E+01 -.129E+01 0.303E+01 0.150E+01 0.114E+01 -.344E+01 0.522E-01 0.118E+00 0.388E+00 -.895E-04 0.111E-02 0.178E-03 -.549E+02 -.411E+00 -.324E+01 0.539E+02 -.134E+01 0.400E+01 0.101E+01 0.176E+01 -.790E+00 0.112E-02 -.271E-02 -.301E-03 0.549E+02 -.411E+00 0.324E+01 -.539E+02 -.134E+01 -.400E+01 -.101E+01 0.176E+01 0.790E+00 -.111E-02 -.271E-02 0.301E-03 0.549E+02 0.411E+00 0.324E+01 -.539E+02 0.134E+01 -.400E+01 -.101E+01 -.176E+01 0.790E+00 -.112E-02 0.271E-02 0.301E-03 -.549E+02 0.411E+00 -.324E+01 0.539E+02 0.134E+01 0.400E+01 0.101E+01 -.176E+01 -.790E+00 0.111E-02 0.271E-02 -.301E-03 0.485E+02 0.206E+01 0.104E+02 -.510E+02 -.833E+00 -.103E+02 0.243E+01 -.121E+01 -.145E+00 0.318E-02 -.114E-02 0.418E-03 -.485E+02 0.206E+01 -.104E+02 0.510E+02 -.833E+00 0.103E+02 -.243E+01 -.121E+01 0.145E+00 -.318E-02 -.114E-02 -.418E-03 -.485E+02 -.206E+01 -.104E+02 0.510E+02 0.833E+00 0.103E+02 -.243E+01 0.121E+01 0.145E+00 -.318E-02 0.114E-02 -.418E-03 0.485E+02 -.206E+01 0.104E+02 -.510E+02 0.833E+00 -.103E+02 0.243E+01 0.121E+01 -.145E+00 0.318E-02 0.114E-02 0.418E-03 0.127E+02 -.668E-05 -.542E+02 -.131E+02 0.486E-11 0.544E+02 0.408E+00 0.000E+00 -.212E+00 -.245E-02 0.210E-06 -.167E-02 -.127E+02 0.668E-05 0.542E+02 0.131E+02 -.414E-11 -.544E+02 -.408E+00 0.000E+00 0.212E+00 0.245E-02 -.210E-06 0.167E-02 0.321E+02 -.161E-05 0.734E+02 -.327E+02 -.307E-11 -.739E+02 0.601E+00 0.542E-19 0.571E+00 -.206E-02 0.221E-06 -.406E-02 -.321E+02 0.161E-05 -.734E+02 0.327E+02 0.276E-11 0.739E+02 -.601E+00 -.542E-19 -.571E+00 0.206E-02 -.221E-06 0.406E-02 0.189E+02 -.783E+02 0.294E+02 -.192E+02 0.785E+02 -.298E+02 0.295E+00 -.133E+00 0.318E+00 0.869E-03 -.196E-02 0.469E-02 -.189E+02 -.783E+02 -.294E+02 0.192E+02 0.785E+02 0.298E+02 -.295E+00 -.133E+00 -.318E+00 -.869E-03 -.196E-02 -.469E-02 -.189E+02 0.783E+02 -.294E+02 0.192E+02 -.785E+02 0.298E+02 -.295E+00 0.133E+00 -.318E+00 -.869E-03 0.196E-02 -.469E-02 0.189E+02 0.783E+02 0.294E+02 -.192E+02 -.785E+02 -.298E+02 0.295E+00 0.133E+00 0.318E+00 0.869E-03 0.196E-02 0.469E-02 0.252E+02 -.217E+03 0.965E+02 -.352E+02 0.253E+03 -.116E+03 0.101E+02 -.357E+02 0.196E+02 -.266E-02 -.614E-02 0.249E-02 -.252E+02 -.217E+03 -.965E+02 0.352E+02 0.253E+03 0.116E+03 -.101E+02 -.357E+02 -.196E+02 0.266E-02 -.614E-02 -.249E-02 -.252E+02 0.217E+03 -.965E+02 0.352E+02 -.253E+03 0.116E+03 -.101E+02 0.357E+02 -.196E+02 0.266E-02 0.614E-02 -.249E-02 0.252E+02 0.217E+03 0.965E+02 -.352E+02 -.253E+03 -.116E+03 0.101E+02 0.357E+02 0.196E+02 -.266E-02 0.614E-02 0.249E-02 0.663E+01 0.225E+03 0.113E+03 -.152E+02 -.261E+03 -.135E+03 0.860E+01 0.362E+02 0.219E+02 0.239E-02 -.906E-02 -.108E-02 -.663E+01 0.225E+03 -.113E+03 0.152E+02 -.261E+03 0.135E+03 -.860E+01 0.362E+02 -.219E+02 -.239E-02 -.906E-02 0.108E-02 -.663E+01 -.225E+03 -.113E+03 0.152E+02 0.261E+03 0.135E+03 -.860E+01 -.362E+02 -.219E+02 -.239E-02 0.906E-02 0.108E-02 0.663E+01 -.225E+03 0.113E+03 -.152E+02 0.261E+03 -.135E+03 0.860E+01 -.362E+02 0.219E+02 0.239E-02 0.906E-02 -.108E-02 0.354E+02 0.435E+01 -.234E+03 -.498E+02 -.527E+01 0.276E+03 0.144E+02 0.916E+00 -.416E+02 0.386E-03 -.482E-02 0.445E-02 -.354E+02 0.435E+01 0.234E+03 0.498E+02 -.527E+01 -.276E+03 -.144E+02 0.916E+00 0.416E+02 -.386E-03 -.482E-02 -.445E-02 -.354E+02 -.435E+01 0.234E+03 0.498E+02 0.527E+01 -.276E+03 -.144E+02 -.916E+00 0.416E+02 -.386E-03 0.482E-02 -.445E-02 0.354E+02 -.435E+01 -.234E+03 -.498E+02 0.527E+01 0.276E+03 0.144E+02 -.916E+00 -.416E+02 0.386E-03 0.482E-02 0.445E-02 -.116E+02 -.201E+03 0.106E+03 0.315E+01 0.235E+03 -.123E+03 0.850E+01 -.339E+02 0.177E+02 0.300E-05 -.143E-02 -.940E-03 0.116E+02 -.201E+03 -.106E+03 -.315E+01 0.235E+03 0.123E+03 -.850E+01 -.339E+02 -.177E+02 -.272E-05 -.143E-02 0.940E-03 0.116E+02 0.201E+03 -.106E+03 -.315E+01 -.235E+03 0.123E+03 -.850E+01 0.339E+02 -.177E+02 -.300E-05 0.143E-02 0.940E-03 -.116E+02 0.201E+03 0.106E+03 0.315E+01 -.235E+03 -.123E+03 0.850E+01 0.339E+02 0.177E+02 0.272E-05 0.143E-02 -.940E-03 0.142E+02 0.195E+03 0.108E+03 -.250E+02 -.227E+03 -.126E+03 0.109E+02 0.324E+02 0.176E+02 -.256E-02 0.383E-02 -.223E-02 -.142E+02 0.195E+03 -.108E+03 0.250E+02 -.227E+03 0.126E+03 -.109E+02 0.324E+02 -.176E+02 0.256E-02 0.383E-02 0.223E-02 -.142E+02 -.195E+03 -.108E+03 0.250E+02 0.227E+03 0.126E+03 -.109E+02 -.324E+02 -.176E+02 0.256E-02 -.383E-02 0.223E-02 0.142E+02 -.195E+03 0.108E+03 -.250E+02 0.227E+03 -.126E+03 0.109E+02 -.324E+02 0.176E+02 -.256E-02 -.383E-02 -.223E-02 0.287E+02 -.241E+01 -.219E+03 -.412E+02 0.321E+01 0.258E+03 0.126E+02 -.781E+00 -.388E+02 -.746E-03 -.204E-02 -.409E-02 -.287E+02 -.241E+01 0.219E+03 0.412E+02 0.321E+01 -.258E+03 -.126E+02 -.781E+00 0.388E+02 0.746E-03 -.204E-02 0.409E-02 -.287E+02 0.241E+01 0.219E+03 0.412E+02 -.321E+01 -.258E+03 -.126E+02 0.781E+00 0.388E+02 0.746E-03 0.204E-02 0.409E-02 0.287E+02 0.241E+01 -.219E+03 -.412E+02 -.321E+01 0.258E+03 0.126E+02 0.781E+00 -.388E+02 -.746E-03 0.204E-02 -.409E-02 -.246E+03 -.491E+02 -.112E+02 0.287E+03 0.557E+02 0.152E+02 -.405E+02 -.653E+01 -.395E+01 -.242E-02 -.152E-02 0.189E-03 0.246E+03 -.491E+02 0.112E+02 -.287E+03 0.557E+02 -.152E+02 0.405E+02 -.653E+01 0.395E+01 0.242E-02 -.152E-02 -.189E-03 0.246E+03 0.491E+02 0.112E+02 -.287E+03 -.557E+02 -.152E+02 0.405E+02 0.653E+01 0.395E+01 0.242E-02 0.152E-02 -.189E-03 -.246E+03 0.491E+02 -.112E+02 0.287E+03 -.557E+02 0.152E+02 -.405E+02 0.653E+01 -.395E+01 -.242E-02 0.152E-02 0.189E-03 -.272E+03 0.179E+02 -.104E+01 0.319E+03 -.193E+02 0.187E+01 -.471E+02 0.143E+01 -.865E+00 -.113E-01 -.205E-02 0.973E-03 0.272E+03 0.179E+02 0.104E+01 -.319E+03 -.193E+02 -.187E+01 0.471E+02 0.143E+01 0.865E+00 0.113E-01 -.205E-02 -.973E-03 0.272E+03 -.179E+02 0.104E+01 -.319E+03 0.193E+02 -.187E+01 0.471E+02 -.143E+01 0.865E+00 0.113E-01 0.205E-02 -.973E-03 -.272E+03 -.179E+02 -.104E+01 0.319E+03 0.193E+02 0.187E+01 -.471E+02 -.143E+01 -.865E+00 -.113E-01 0.205E-02 0.973E-03 -.785E+01 -.304E-05 -.116E+03 -.599E+01 -.393E-11 0.830E+02 0.139E+02 0.000E+00 0.327E+02 -.233E-02 0.142E-07 -.716E-02 0.785E+01 0.304E-05 0.116E+03 0.599E+01 0.418E-11 -.830E+02 -.139E+02 0.000E+00 -.327E+02 0.233E-02 -.142E-07 0.716E-02 -.131E+00 0.226E-05 -.106E+03 -.389E+01 -.295E-11 0.725E+02 0.404E+01 0.000E+00 0.331E+02 -.601E-02 0.395E-07 -.495E-02 0.131E+00 -.226E-05 0.106E+03 0.389E+01 0.221E-11 -.725E+02 -.404E+01 0.000E+00 -.331E+02 0.601E-02 -.395E-07 0.495E-02 0.225E+02 0.522E+02 -.629E+00 -.280E+02 -.197E+02 -.860E+01 0.551E+01 -.324E+02 0.926E+01 -.797E-02 -.256E-02 -.508E-02 -.225E+02 0.522E+02 0.629E+00 0.280E+02 -.197E+02 0.860E+01 -.551E+01 -.324E+02 -.926E+01 0.798E-02 -.256E-02 0.508E-02 -.225E+02 -.522E+02 0.629E+00 0.280E+02 0.197E+02 0.860E+01 -.551E+01 0.324E+02 -.926E+01 0.797E-02 0.256E-02 0.508E-02 0.225E+02 -.522E+02 -.629E+00 -.280E+02 0.197E+02 -.860E+01 0.551E+01 0.324E+02 0.926E+01 -.798E-02 0.256E-02 -.508E-02 0.194E+02 -.107E+03 0.145E+03 -.554E+02 0.101E+03 -.162E+03 0.360E+02 0.624E+01 0.172E+02 -.167E-02 -.193E-02 -.251E-02 -.194E+02 -.107E+03 -.145E+03 0.554E+02 0.101E+03 0.162E+03 -.360E+02 0.624E+01 -.172E+02 0.167E-02 -.193E-02 0.251E-02 -.194E+02 0.107E+03 -.145E+03 0.554E+02 -.101E+03 0.162E+03 -.360E+02 -.624E+01 -.172E+02 0.167E-02 0.193E-02 0.251E-02 0.194E+02 0.107E+03 0.145E+03 -.554E+02 -.101E+03 -.162E+03 0.360E+02 -.624E+01 0.172E+02 -.167E-02 0.193E-02 -.251E-02 0.235E+02 0.113E+03 0.877E+02 -.608E+02 -.101E+03 -.869E+02 0.372E+02 -.113E+02 -.782E+00 -.294E-02 -.401E-02 -.407E-02 -.235E+02 0.113E+03 -.877E+02 0.608E+02 -.101E+03 0.869E+02 -.372E+02 -.113E+02 0.782E+00 0.294E-02 -.401E-02 0.407E-02 -.235E+02 -.113E+03 -.877E+02 0.608E+02 0.101E+03 0.869E+02 -.372E+02 0.113E+02 0.782E+00 0.294E-02 0.401E-02 0.407E-02 0.235E+02 -.113E+03 0.877E+02 -.608E+02 0.101E+03 -.869E+02 0.372E+02 0.113E+02 -.782E+00 -.294E-02 0.401E-02 -.407E-02 -.186E+02 0.340E+02 -.284E+02 0.397E+02 -.119E+02 0.411E+02 -.211E+02 -.221E+02 -.127E+02 -.270E-02 0.237E-02 -.354E-03 0.186E+02 0.340E+02 0.284E+02 -.397E+02 -.119E+02 -.411E+02 0.211E+02 -.221E+02 0.127E+02 0.270E-02 0.237E-02 0.354E-03 0.186E+02 -.340E+02 0.284E+02 -.397E+02 0.119E+02 -.411E+02 0.211E+02 0.221E+02 0.127E+02 0.270E-02 -.237E-02 0.354E-03 -.186E+02 -.340E+02 -.284E+02 0.397E+02 0.119E+02 0.411E+02 -.211E+02 0.221E+02 -.127E+02 -.270E-02 -.237E-02 -.354E-03 0.347E+02 -.476E-05 -.489E+02 -.630E+02 -.188E-11 0.262E+02 0.282E+02 0.000E+00 0.226E+02 -.836E-02 -.546E-07 0.508E-02 -.347E+02 0.476E-05 0.489E+02 0.630E+02 0.278E-11 -.262E+02 -.282E+02 0.000E+00 -.226E+02 0.836E-02 0.546E-07 -.508E-02 -.723E+02 -.475E-05 -.364E+02 0.801E+02 0.763E-12 0.379E+02 -.785E+01 0.000E+00 -.147E+01 -.415E-03 -.458E-07 -.133E-03 0.723E+02 0.475E-05 0.364E+02 -.801E+02 -.843E-12 -.379E+02 0.785E+01 0.000E+00 0.147E+01 0.415E-03 0.458E-07 0.133E-03 0.321E+02 -.334E-06 -.915E+02 -.361E+02 -.759E-12 0.989E+02 0.405E+01 0.000E+00 -.743E+01 -.353E-03 -.207E-07 0.343E-03 -.321E+02 0.334E-06 0.915E+02 0.361E+02 0.855E-12 -.989E+02 -.405E+01 0.000E+00 0.743E+01 0.353E-03 0.207E-07 -.343E-03 -.530E+02 0.230E-05 -.385E+02 0.597E+02 -.449E-12 0.414E+02 -.673E+01 0.847E-21 -.287E+01 0.349E-04 -.295E-07 0.129E-03 0.530E+02 -.230E-05 0.385E+02 -.597E+02 0.351E-12 -.414E+02 0.673E+01 -.847E-21 0.287E+01 -.349E-04 0.295E-07 -.129E-03 0.483E+02 0.798E-06 -.884E+02 -.536E+02 -.386E-12 0.951E+02 0.521E+01 0.000E+00 -.663E+01 -.174E-03 0.334E-07 -.347E-03 -.483E+02 -.798E-06 0.884E+02 0.536E+02 0.269E-12 -.951E+02 -.521E+01 0.000E+00 0.663E+01 0.174E-03 -.334E-07 0.347E-03 -.365E+02 0.277E+02 -.475E+02 0.409E+02 -.297E+02 0.525E+02 -.443E+01 0.198E+01 -.505E+01 -.210E-03 -.183E-03 -.286E-03 0.365E+02 0.277E+02 0.475E+02 -.409E+02 -.297E+02 -.525E+02 0.443E+01 0.198E+01 0.505E+01 0.210E-03 -.183E-03 0.286E-03 0.365E+02 -.277E+02 0.475E+02 -.409E+02 0.297E+02 -.525E+02 0.443E+01 -.198E+01 0.505E+01 0.210E-03 0.183E-03 0.286E-03 -.365E+02 -.277E+02 -.475E+02 0.409E+02 0.297E+02 0.525E+02 -.443E+01 -.198E+01 -.505E+01 -.210E-03 0.183E-03 -.286E-03 0.400E+02 0.655E+02 0.202E+02 -.441E+02 -.717E+02 -.221E+02 0.413E+01 0.612E+01 0.194E+01 -.473E-03 0.156E-03 -.341E-03 -.400E+02 0.655E+02 -.202E+02 0.441E+02 -.717E+02 0.221E+02 -.413E+01 0.612E+01 -.194E+01 0.473E-03 0.156E-03 0.341E-03 -.400E+02 -.655E+02 -.202E+02 0.441E+02 0.717E+02 0.221E+02 -.413E+01 -.612E+01 -.194E+01 0.473E-03 -.156E-03 0.341E-03 0.400E+02 -.655E+02 0.202E+02 -.441E+02 0.717E+02 -.221E+02 0.413E+01 -.612E+01 0.194E+01 -.473E-03 -.156E-03 -.341E-03 -.618E+02 -.176E+02 0.471E+02 0.687E+02 0.172E+02 -.509E+02 -.689E+01 0.479E+00 0.378E+01 -.229E-03 -.438E-03 -.100E-03 0.618E+02 -.176E+02 -.471E+02 -.687E+02 0.172E+02 0.509E+02 0.689E+01 0.479E+00 -.378E+01 0.229E-03 -.438E-03 0.100E-03 0.618E+02 0.176E+02 -.471E+02 -.687E+02 -.172E+02 0.509E+02 0.689E+01 -.479E+00 -.378E+01 0.229E-03 0.438E-03 0.100E-03 -.618E+02 0.176E+02 0.471E+02 0.687E+02 -.172E+02 -.509E+02 -.689E+01 -.479E+00 0.378E+01 -.229E-03 0.438E-03 -.100E-03 -.216E+02 -.459E+02 -.243E+02 0.232E+02 0.494E+02 0.311E+02 -.155E+01 -.358E+01 -.681E+01 -.103E-04 -.153E-03 0.166E-03 0.216E+02 -.459E+02 0.243E+02 -.232E+02 0.494E+02 -.311E+02 0.155E+01 -.358E+01 0.681E+01 0.103E-04 -.153E-03 -.166E-03 0.216E+02 0.459E+02 0.243E+02 -.232E+02 -.494E+02 -.311E+02 0.155E+01 0.358E+01 0.681E+01 0.103E-04 0.153E-03 -.166E-03 -.216E+02 0.459E+02 -.243E+02 0.232E+02 -.494E+02 0.311E+02 -.155E+01 0.358E+01 -.681E+01 -.103E-04 0.153E-03 0.166E-03 -.483E+02 0.232E+02 0.646E+02 0.533E+02 -.228E+02 -.713E+02 -.501E+01 -.458E+00 0.668E+01 -.352E-03 -.508E-03 -.188E-03 0.483E+02 0.232E+02 -.646E+02 -.533E+02 -.228E+02 0.713E+02 0.501E+01 -.458E+00 -.668E+01 0.353E-03 -.508E-03 0.188E-03 0.483E+02 -.232E+02 -.646E+02 -.533E+02 0.228E+02 0.713E+02 0.501E+01 0.458E+00 -.668E+01 0.352E-03 0.508E-03 0.188E-03 -.483E+02 -.232E+02 0.646E+02 0.533E+02 0.228E+02 -.713E+02 -.501E+01 0.458E+00 0.668E+01 -.353E-03 0.508E-03 -.188E-03 -.366E+02 0.551E+02 -.238E+02 0.401E+02 -.597E+02 0.295E+02 -.342E+01 0.456E+01 -.580E+01 -.415E-03 -.124E-03 -.220E-03 0.366E+02 0.551E+02 0.238E+02 -.401E+02 -.597E+02 -.295E+02 0.342E+01 0.456E+01 0.580E+01 0.414E-03 -.124E-03 0.220E-03 0.366E+02 -.551E+02 0.238E+02 -.401E+02 0.597E+02 -.295E+02 0.342E+01 -.456E+01 0.580E+01 0.415E-03 0.124E-03 0.220E-03 -.366E+02 -.551E+02 -.238E+02 0.401E+02 0.597E+02 0.295E+02 -.342E+01 -.456E+01 -.580E+01 -.414E-03 0.124E-03 -.220E-03 -.299E+01 0.799E+02 -.312E+01 0.370E+01 -.875E+02 0.254E+01 -.760E+00 0.764E+01 0.577E+00 -.423E-03 0.154E-03 0.184E-03 0.299E+01 0.799E+02 0.312E+01 -.370E+01 -.875E+02 -.254E+01 0.760E+00 0.764E+01 -.577E+00 0.423E-03 0.154E-03 -.184E-03 0.299E+01 -.799E+02 0.312E+01 -.370E+01 0.875E+02 -.254E+01 0.760E+00 -.764E+01 -.577E+00 0.423E-03 -.154E-03 -.184E-03 -.299E+01 -.799E+02 -.312E+01 0.370E+01 0.875E+02 0.254E+01 -.760E+00 -.764E+01 0.577E+00 -.423E-03 -.154E-03 0.184E-03 0.453E+02 -.101E+02 0.209E+02 -.521E+02 0.118E+02 -.246E+02 0.673E+01 -.174E+01 0.377E+01 -.335E-03 -.151E-03 0.180E-03 -.453E+02 -.101E+02 -.209E+02 0.521E+02 0.118E+02 0.246E+02 -.673E+01 -.174E+01 -.377E+01 0.335E-03 -.151E-03 -.180E-03 -.453E+02 0.101E+02 -.209E+02 0.521E+02 -.118E+02 0.246E+02 -.673E+01 0.174E+01 -.377E+01 0.335E-03 0.151E-03 -.180E-03 0.453E+02 0.101E+02 0.209E+02 -.521E+02 -.118E+02 -.246E+02 0.673E+01 0.174E+01 0.377E+01 -.335E-03 0.151E-03 0.180E-03 -.589E+02 -.485E-05 0.161E+02 0.659E+02 -.282E-12 -.186E+02 -.701E+01 -.424E-21 0.246E+01 0.478E-03 -.300E-07 0.357E-04 0.589E+02 0.485E-05 -.161E+02 -.659E+02 0.335E-12 0.186E+02 0.701E+01 0.424E-21 -.246E+01 -.478E-03 0.300E-07 -.357E-04 0.132E+02 -.892E-06 -.788E+02 -.136E+02 -.141E-12 0.869E+02 0.406E+00 0.212E-21 -.808E+01 -.341E-03 -.316E-07 -.187E-03 -.132E+02 0.892E-06 0.788E+02 0.136E+02 0.988E-12 -.869E+02 -.406E+00 -.212E-21 0.808E+01 0.341E-03 0.316E-07 0.187E-03 ----------------------------------------------------------------------------------------------- -.506E-10 -.238E-10 -.476E-10 0.586E-13 -.188E-12 -.341E-12 -.160E-13 0.111E-14 -.533E-14 -.352E-11 -.175E-11 -.255E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37865 0.00000 3.90352 0.000137 0.000000 -0.004127 5.49565 0.00000 5.42005 -0.000137 0.000000 0.004127 2.96957 0.00000 8.74537 0.000191 0.000000 0.004017 15.90472 0.00000 0.57821 -0.000191 0.000000 -0.004017 22.86368 4.95703 7.81782 -0.000135 -0.007713 -0.001165 15.74883 4.95703 1.39820 0.000135 -0.007713 0.001165 5.87972 3.03850 1.45198 0.000135 0.007713 0.001165 12.99457 3.03850 7.87160 -0.000135 0.007713 -0.001165 9.43715 0.00000 4.66179 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50260 3.99777 4.68868 0.000000 0.000000 0.000000 14.37170 3.99777 4.63490 0.000000 0.000000 0.000000 19.55534 4.00436 2.20969 0.001486 0.001480 -0.013797 19.05717 4.00436 7.00633 -0.001486 0.001480 0.013797 9.18806 3.99118 7.06011 -0.001486 -0.001480 0.013797 9.68624 3.99118 2.26347 0.001486 -0.001480 -0.013797 21.19518 5.27908 4.75671 0.001397 -0.006099 -0.007334 17.41732 5.27908 4.45931 -0.001397 -0.006099 0.007334 7.54822 2.71645 4.51309 -0.001397 0.006099 0.007334 11.32608 2.71645 4.81048 0.001397 0.006099 -0.007334 16.94515 2.72783 9.22488 0.012139 0.004008 0.003214 21.66736 2.72783 -0.00886 -0.012139 0.004008 -0.003214 11.79825 5.26771 0.04492 -0.012139 -0.004008 -0.003214 7.07605 5.26771 9.27866 0.012139 -0.004008 0.003214 3.87439 0.00000 2.53104 -0.001454 0.000000 0.008799 14.99991 0.00000 6.79254 0.001454 0.000000 -0.008799 2.23608 0.00000 5.69519 -0.003183 0.000000 0.010334 16.63822 0.00000 3.62838 0.003183 0.000000 -0.010334 23.23788 6.21215 1.16806 0.000640 0.000542 -0.009061 15.37463 6.21215 8.04796 -0.000640 0.000542 0.009061 5.50553 1.78339 8.10174 -0.000640 -0.000542 0.009061 13.36877 1.78339 1.22184 0.000640 -0.000542 -0.009061 20.33461 3.85512 8.57344 0.000029 0.002846 -0.006621 18.27790 3.85512 0.64258 -0.000029 0.002846 0.006621 8.40879 4.14042 0.69636 -0.000029 -0.002846 0.006621 10.46551 4.14042 8.62722 0.000029 -0.002846 -0.006621 20.78763 4.15247 3.88574 -0.008942 0.007740 0.008386 17.82487 4.15247 5.33028 0.008942 0.007740 -0.008386 7.95577 3.84306 5.38406 0.008942 -0.007740 -0.008386 10.91853 3.84306 3.93952 -0.008942 -0.007740 0.008386 20.61441 5.11699 6.10222 -0.009909 0.006136 -0.014615 17.99809 5.11699 3.11380 0.009909 0.006136 0.014615 8.12899 2.87854 3.16758 0.009909 -0.006136 0.014615 10.74531 2.87854 6.15599 -0.009909 -0.006136 -0.014615 20.75058 6.57659 4.14034 0.002408 -0.001410 0.013826 17.86193 6.57659 5.07568 -0.002408 -0.001410 -0.013826 7.99283 1.41895 5.12946 -0.002408 0.001410 -0.013826 10.88147 1.41895 4.19412 0.002408 0.001410 0.013826 20.28588 1.43916 8.83575 0.003806 -0.008284 0.003171 18.32663 1.43916 0.38026 -0.003806 -0.008284 -0.003171 8.45753 6.55637 0.43404 -0.003806 0.008284 -0.003171 10.41677 6.55637 8.88953 0.003806 0.008284 0.003171 21.13313 2.91528 1.37325 0.001642 0.006039 0.006455 17.47937 2.91528 7.84277 -0.001642 0.006039 -0.006455 7.61027 5.08025 7.89655 -0.001642 -0.006039 -0.006455 11.26403 5.08025 1.42703 0.001642 -0.006039 0.006455 22.68107 5.35332 4.86142 0.008811 0.004065 -0.006532 15.93143 5.35332 4.35460 -0.008811 0.004065 0.006532 6.06233 2.64222 4.40838 -0.008811 -0.004065 0.006532 12.81197 2.64222 4.91519 0.008811 -0.004065 -0.006532 3.39904 2.67900 0.11492 0.005482 0.000949 -0.001152 15.47526 2.67900 9.20866 -0.005482 0.000949 0.001152 25.34436 5.31654 9.15488 -0.005482 -0.000949 0.001152 13.26814 5.31654 0.06114 0.005482 -0.000949 -0.001152 0.71243 0.00000 1.95415 -0.002914 0.000000 -0.005666 18.16187 0.00000 7.36942 0.002914 0.000000 0.005666 9.97202 0.00000 6.61907 0.011656 0.000000 0.008952 8.90228 0.00000 2.70451 -0.011656 0.000000 -0.008952 3.59892 2.75199 6.07645 0.000104 0.006098 -0.005387 15.27538 2.75199 3.24713 -0.000104 0.006098 0.005387 25.14448 5.24354 3.19335 -0.000104 -0.006098 0.005387 13.46802 5.24354 6.02267 0.000104 -0.006098 -0.005387 20.26174 5.81684 1.50816 -0.005362 -0.009571 0.010551 18.35077 5.81684 7.70786 0.005362 -0.009571 -0.010551 8.48166 2.17869 7.76163 0.005362 0.009571 -0.010551 10.39264 2.17869 1.56194 -0.005362 0.009571 0.010551 19.73894 2.24481 6.13327 -0.004750 0.010443 0.005685 18.87357 2.24481 3.08274 0.004750 0.010443 -0.005685 9.00446 5.75073 3.13652 0.004750 -0.010443 -0.005685 9.86983 5.75073 6.18705 -0.004750 -0.010443 0.005685 3.59241 2.98154 3.16710 0.007728 0.004252 0.010769 15.28189 2.98154 6.15647 -0.007728 0.004252 -0.010769 25.15099 5.01399 6.10270 -0.007728 -0.004252 -0.010769 13.46152 5.01399 3.11332 0.007728 -0.004252 0.010769 12.23142 0.00000 7.91144 0.006229 0.000000 -0.012245 6.64288 0.00000 1.41214 -0.006229 0.000000 0.012245 1.67641 0.00000 2.15159 -0.019388 0.000000 0.000568 17.19789 0.00000 7.17198 0.019388 0.000000 -0.000568 0.25800 0.00000 2.81306 0.008707 0.000000 0.007166 18.61629 0.00000 6.51052 -0.008707 0.000000 -0.007166 10.88607 0.00000 7.02446 0.002833 0.000000 -0.007650 7.98823 0.00000 2.29912 -0.002833 0.000000 0.007650 9.37554 0.00000 7.38623 -0.007699 0.000000 -0.000727 9.49876 0.00000 1.93734 0.007699 0.000000 0.000727 4.23107 2.44503 6.79730 -0.006820 -0.001431 0.010790 14.64323 2.44503 2.52627 0.006820 -0.001431 -0.010790 24.51233 5.55050 2.47250 0.006820 0.001431 -0.010790 14.10017 5.55050 6.74352 -0.006820 0.001431 0.010790 3.07616 1.94465 5.83283 0.005341 -0.007116 -0.001661 15.79813 1.94465 3.49074 -0.005341 -0.007116 0.001661 25.66724 6.05089 3.43696 -0.005341 0.007116 0.001661 12.94527 6.05089 5.77905 0.005341 0.007116 -0.001661 21.13790 5.75971 1.05520 -0.003496 0.001268 0.005472 17.47460 5.75971 8.16082 0.003496 0.001268 -0.005472 7.60550 2.23583 8.21460 0.003496 -0.001268 -0.005472 11.26880 2.23583 1.10898 -0.003496 -0.001268 0.005472 20.47840 6.26373 2.36314 -0.006268 0.003407 0.001254 18.13411 6.26373 6.85288 0.006268 0.003407 -0.001254 8.26500 1.73181 6.90666 0.006268 -0.003407 -0.001254 10.60930 1.73181 2.41692 -0.006268 -0.003407 0.001254 20.34307 2.29109 5.36803 -0.000907 0.007347 0.001332 18.26943 2.29109 3.84798 0.000907 0.007347 -0.001332 8.40033 5.70444 3.90176 0.000907 -0.007347 -0.001332 10.47397 5.70444 5.42181 -0.000907 -0.007347 0.001332 20.17544 1.69376 6.82017 0.012025 -0.001158 -0.019709 18.43707 1.69376 2.39585 -0.012025 -0.001158 0.019709 8.56796 6.30178 2.44963 -0.012025 0.001158 0.019709 10.30633 6.30178 6.87395 0.012025 0.001158 -0.019709 3.68217 1.99888 3.08682 -0.013418 0.008063 -0.000989 15.19213 1.99888 6.23675 0.013418 0.008063 0.000989 25.06123 5.99666 6.18297 0.013418 -0.008063 0.000989 13.55127 5.99666 3.03305 -0.013418 -0.008063 -0.000989 22.48707 3.18555 2.58619 0.007827 -0.006756 -0.003360 16.12544 3.18555 6.62983 -0.007827 -0.006756 0.003360 6.25633 4.80999 6.68361 -0.007827 0.006756 0.003360 12.61796 4.80999 2.63997 0.007827 0.006756 -0.003360 13.17882 0.00000 7.61154 -0.009624 0.000000 0.005793 5.69548 0.00000 1.71204 0.009624 0.000000 -0.005793 12.20937 0.00000 8.89352 0.003925 0.000000 -0.024644 6.66493 0.00000 0.43005 -0.003925 0.000000 0.024644 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2125841835 eV energy without entropy= -689.2125841835 energy(sigma->0) = -689.21258418 d Force = 0.2724663E-03[ 0.226E-03, 0.318E-03] d Energy = 0.2732813E-03-0.815E-06 d Force =-0.1835341E+00[-0.184E+00,-0.183E+00] d Ewald =-0.1359175E+00-0.476E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000273 1 .order -0.000277 -0.000323 -0.000231 (g-gl).g = 0.137E-02 g.g = 0.170E-02 gl.gl = 0.439E-02 g(Force) = 0.160E-02 g(Stress)= 0.946E-04 ortho = 0.231E-03 gamma = 0.31213 trial = 0.18251 opt step = 0.64004 (harmonic = 0.64004) maximal distance =0.00156377 next E = -689.212876 (d E = -0.00057) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1429684E-04 (-0.8625304E-02) number of electron 559.9999942 magnetization augmentation part 35.1100769 magnetization free energy = -0.676497419022E+03 energy without entropy= -0.676497419022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1679239E-03 (-0.2224178E-03) number of electron 559.9999942 magnetization augmentation part 35.1104737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0362 1.0362 free energy = -0.676497586946E+03 energy without entropy= -0.676497586946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2481678E-04 (-0.7100601E-05) number of electron 559.9999942 magnetization augmentation part 35.1101429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5125 1.0836 1.9413 free energy = -0.676497562129E+03 energy without entropy= -0.676497562129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.5674061E-05 (-0.3275275E-05) number of electron 559.9999942 magnetization augmentation part 35.1101429 magnetization free energy = -0.676497556455E+03 energy without entropy= -0.676497556455E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2616 2 -35.2616 3 -34.9034 4 -34.9034 5 -34.8111 6 -34.8111 7 -34.8111 8 -34.8111 9 -38.9067 10 -38.9454 11 -38.8358 12 -38.8357 13 -38.8373 14 -38.8373 15 -38.8373 16 -38.8373 17 -95.0210 18 -95.0210 19 -95.0210 20 -95.0210 21 -94.6921 22 -94.6921 23 -94.6921 24 -94.6921 25 -93.7538 26 -93.7538 27 -93.2066 28 -93.2066 29 -93.0881 30 -93.0881 31 -93.0881 32 -93.0881 33 -74.2742 34 -74.2742 35 -74.2742 36 -74.2742 37 -74.5453 38 -74.5453 39 -74.5453 40 -74.5453 41 -74.4995 42 -74.4995 43 -74.4995 44 -74.4995 45 -74.7004 46 -74.7004 47 -74.7004 48 -74.7004 49 -74.4112 50 -74.4112 51 -74.4112 52 -74.4112 53 -74.3612 54 -74.3612 55 -74.3612 56 -74.3612 57 -74.6012 58 -74.6012 59 -74.6012 60 -74.6012 61 -74.0248 62 -74.0248 63 -74.0248 64 -74.0248 65 -75.0183 66 -75.0183 67 -74.6850 68 -74.6850 69 -74.9279 70 -74.9279 71 -74.9279 72 -74.9279 73 -74.6983 74 -74.6983 75 -74.6983 76 -74.6983 77 -75.2496 78 -75.2496 79 -75.2496 80 -75.2496 81 -74.9337 82 -74.9337 83 -74.9337 84 -74.9337 85 -74.9151 86 -74.9151 87 -38.5261 88 -38.5261 89 -38.9397 90 -38.9397 91 -37.8337 92 -37.8337 93 -38.7646 94 -38.7646 95 -38.0620 96 -38.0621 97 -38.0620 98 -38.0621 99 -38.3932 100 -38.3933 101 -38.3932 102 -38.3933 103 -38.1084 104 -38.1085 105 -38.1084 106 -38.1085 107 -38.3125 108 -38.3126 109 -38.3125 110 -38.3126 111 -38.9381 112 -38.9381 113 -38.9381 114 -38.9381 115 -38.7525 116 -38.7525 117 -38.7525 118 -38.7525 119 -38.4303 120 -38.4303 121 -38.4303 122 -38.4303 123 -38.2366 124 -38.2366 125 -38.2366 126 -38.2366 127 -38.4194 128 -38.4194 129 -38.5531 130 -38.5531 E-fermi : -0.0433 XC(G=0): -8.6695 alpha+bet : -7.9194 Fermi energy: -0.0432681558 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9861 2.00000 2 -27.9861 2.00000 3 -27.6463 2.00000 4 -27.6462 2.00000 5 -27.5487 2.00000 6 -27.5486 2.00000 7 -27.5423 2.00000 8 -27.5422 2.00000 9 -23.4756 2.00000 10 -23.4662 2.00000 11 -23.4071 2.00000 12 -23.4039 2.00000 13 -23.1161 2.00000 14 -23.1106 2.00000 15 -23.0558 2.00000 16 -23.0509 2.00000 17 -20.0042 2.00000 18 -19.9705 2.00000 19 -19.9400 2.00000 20 -19.9009 2.00000 21 -19.7778 2.00000 22 -19.7553 2.00000 23 -19.7275 2.00000 24 -19.7255 2.00000 25 -19.6882 2.00000 26 -19.6618 2.00000 27 -19.6265 2.00000 28 -19.6241 2.00000 29 -19.5531 2.00000 30 -19.5421 2.00000 31 -19.5377 2.00000 32 -19.5364 2.00000 33 -19.5294 2.00000 34 -19.5025 2.00000 35 -19.4878 2.00000 36 -19.4782 2.00000 37 -19.3087 2.00000 38 -19.2768 2.00000 39 -19.2298 2.00000 40 -19.2297 2.00000 41 -19.2227 2.00000 42 -19.2139 2.00000 43 -19.1893 2.00000 44 -19.1886 2.00000 45 -19.1840 2.00000 46 -19.1781 2.00000 47 -19.1203 2.00000 48 -19.1082 2.00000 49 -19.0914 2.00000 50 -19.0547 2.00000 51 -18.9616 2.00000 52 -18.9269 2.00000 53 -18.9210 2.00000 54 -18.9180 2.00000 55 -18.8778 2.00000 56 -18.8635 2.00000 57 -18.8606 2.00000 58 -18.8599 2.00000 59 -18.8178 2.00000 60 -18.7983 2.00000 61 -18.7614 2.00000 62 -18.7386 2.00000 63 -13.4311 2.00000 64 -13.4296 2.00000 65 -12.8704 2.00000 66 -12.8651 2.00000 67 -12.7985 2.00000 68 -12.7957 2.00000 69 -12.7280 2.00000 70 -12.7257 2.00000 71 -11.4990 2.00000 72 -11.4988 2.00000 73 -11.4927 2.00000 74 -11.4904 2.00000 75 -11.4600 2.00000 76 -11.4599 2.00000 77 -11.1841 2.00000 78 -11.1792 2.00000 79 -11.1597 2.00000 80 -11.1545 2.00000 81 -11.1526 2.00000 82 -11.1494 2.00000 83 -11.1287 2.00000 84 -11.1239 2.00000 85 -11.0983 2.00000 86 -11.0944 2.00000 87 -11.0687 2.00000 88 -11.0648 2.00000 89 -11.0456 2.00000 90 -11.0412 2.00000 91 -11.0388 2.00000 92 -11.0388 2.00000 93 -11.0297 2.00000 94 -11.0278 2.00000 95 -9.4864 2.00000 96 -9.3111 2.00000 97 -9.2816 2.00000 98 -9.1062 2.00000 99 -9.0687 2.00000 100 -8.8280 2.00000 101 -8.8197 2.00000 102 -8.6712 2.00000 103 -8.0808 2.00000 104 -7.9218 2.00000 105 -7.8635 2.00000 106 -7.7064 2.00000 107 -7.7025 2.00000 108 -7.6689 2.00000 109 -7.6449 2.00000 110 -7.6110 2.00000 111 -7.5896 2.00000 112 -7.5240 2.00000 113 -7.4824 2.00000 114 -7.4524 2.00000 115 -7.4404 2.00000 116 -7.4368 2.00000 117 -7.4017 2.00000 118 -7.3418 2.00000 119 -7.3275 2.00000 120 -7.2971 2.00000 121 -7.2529 2.00000 122 -7.1816 2.00000 123 -7.1727 2.00000 124 -7.0615 2.00000 125 -7.0277 2.00000 126 -6.9680 2.00000 127 -6.9627 2.00000 128 -6.8566 2.00000 129 -6.7922 2.00000 130 -6.7454 2.00000 131 -6.6516 2.00000 132 -6.6502 2.00000 133 -6.6411 2.00000 134 -6.5965 2.00000 135 -6.5686 2.00000 136 -6.5259 2.00000 137 -6.3793 2.00000 138 -6.3741 2.00000 139 -6.3430 2.00000 140 -6.2418 2.00000 141 -6.2174 2.00000 142 -6.2034 2.00000 143 -6.0953 2.00000 144 -6.0853 2.00000 145 -5.9408 2.00000 146 -5.9405 2.00000 147 -5.7499 2.00000 148 -5.7075 2.00000 149 -5.3459 2.00000 150 -5.3062 2.00000 151 -5.1741 2.00000 152 -5.1529 2.00000 153 -4.9353 2.00000 154 -4.8550 2.00000 155 -4.8535 2.00000 156 -4.8460 2.00000 157 -4.7709 2.00000 158 -4.6730 2.00000 159 -4.6113 2.00000 160 -4.5817 2.00000 161 -4.5719 2.00000 162 -4.5097 2.00000 163 -4.4419 2.00000 164 -4.4159 2.00000 165 -4.3337 2.00000 166 -4.2953 2.00000 167 -4.1376 2.00000 168 -4.1254 2.00000 169 -3.8230 2.00000 170 -3.7529 2.00000 171 -3.7404 2.00000 172 -3.7048 2.00000 173 -3.6531 2.00000 174 -3.6110 2.00000 175 -3.5410 2.00000 176 -3.5030 2.00000 177 -3.4794 2.00000 178 -3.4574 2.00000 179 -3.4232 2.00000 180 -3.3656 2.00000 181 -3.2795 2.00000 182 -3.2671 2.00000 183 -3.2505 2.00000 184 -3.2356 2.00000 185 -3.2137 2.00000 186 -3.1891 2.00000 187 -3.1865 2.00000 188 -3.1472 2.00000 189 -3.1366 2.00000 190 -3.1039 2.00000 191 -3.0729 2.00000 192 -2.9976 2.00000 193 -2.9833 2.00000 194 -2.9764 2.00000 195 -2.9112 2.00000 196 -2.8660 2.00000 197 -2.8338 2.00000 198 -2.8312 2.00000 199 -2.8246 2.00000 200 -2.7576 2.00000 201 -2.7472 2.00000 202 -2.6915 2.00000 203 -2.5844 2.00000 204 -2.5727 2.00000 205 -2.5584 2.00000 206 -2.5291 2.00000 207 -2.5246 2.00000 208 -2.5033 2.00000 209 -2.4037 2.00000 210 -2.3844 2.00000 211 -2.3245 2.00000 212 -2.2874 2.00000 213 -2.2693 2.00000 214 -2.2435 2.00000 215 -2.2274 2.00000 216 -2.2188 2.00000 217 -2.1566 2.00000 218 -2.1272 2.00000 219 -2.0812 2.00000 220 -2.0100 2.00000 221 -1.9667 2.00000 222 -1.9521 2.00000 223 -1.9093 2.00000 224 -1.7669 2.00000 225 -1.7665 2.00000 226 -1.7550 2.00000 227 -1.7371 2.00000 228 -1.6959 2.00000 229 -1.5863 2.00000 230 -1.5742 2.00000 231 -1.5491 2.00000 232 -1.5384 2.00000 233 -1.5040 2.00000 234 -1.4915 2.00000 235 -1.4076 2.00000 236 -1.3845 2.00000 237 -1.3333 2.00000 238 -1.2813 2.00000 239 -1.2633 2.00000 240 -1.2326 2.00000 241 -1.2185 2.00000 242 -1.1969 2.00000 243 -1.1927 2.00000 244 -1.1889 2.00000 245 -1.1454 2.00000 246 -1.0993 2.00000 247 -1.0876 2.00000 248 -1.0635 2.00000 249 -1.0573 2.00000 250 -1.0498 2.00000 251 -1.0444 2.00000 252 -0.9742 2.00000 253 -0.9725 2.00000 254 -0.9602 2.00000 255 -0.9512 2.00000 256 -0.9191 2.00000 257 -0.9109 2.00000 258 -0.8846 2.00000 259 -0.8785 2.00000 260 -0.8692 2.00000 261 -0.8531 2.00000 262 -0.8526 2.00000 263 -0.8405 2.00000 264 -0.8270 2.00000 265 -0.8119 2.00000 266 -0.8066 2.00000 267 -0.7447 2.00000 268 -0.7360 2.00000 269 -0.7138 2.00000 270 -0.7066 2.00000 271 -0.6631 2.00000 272 -0.6490 2.00000 273 -0.6465 2.00000 274 -0.6371 2.00000 275 -0.5701 2.00000 276 -0.5531 2.00000 277 -0.5432 2.00000 278 -0.5417 2.00000 279 -0.3612 2.00000 280 -0.3476 2.00000 281 4.6581 0.00000 282 5.7903 0.00000 283 6.0114 0.00000 284 6.2891 0.00000 285 6.4082 0.00000 286 6.5987 0.00000 287 6.6397 0.00000 288 6.7254 0.00000 289 6.8728 0.00000 290 6.9333 0.00000 291 7.0737 0.00000 292 7.1416 0.00000 293 7.1446 0.00000 294 7.2170 0.00000 295 7.3186 0.00000 296 7.3274 0.00000 297 7.3732 0.00000 298 7.4311 0.00000 299 7.6040 0.00000 300 7.6600 0.00000 301 7.6726 0.00000 302 7.6970 0.00000 303 7.7757 0.00000 304 7.7776 0.00000 305 7.7788 0.00000 306 7.8095 0.00000 307 7.8326 0.00000 308 7.9143 0.00000 309 7.9383 0.00000 310 8.0030 0.00000 311 8.0055 0.00000 312 8.0298 0.00000 313 8.0488 0.00000 314 8.0966 0.00000 315 8.1432 0.00000 316 8.1533 0.00000 317 8.1587 0.00000 318 8.1717 0.00000 319 8.2101 0.00000 320 8.2732 0.00000 321 8.2745 0.00000 322 8.2750 0.00000 323 8.3303 0.00000 324 8.4280 0.00000 325 8.4306 0.00000 326 8.4333 0.00000 327 8.4778 0.00000 328 8.4986 0.00000 329 8.5305 0.00000 330 8.6169 0.00000 331 8.6657 0.00000 332 8.6726 0.00000 333 8.6871 0.00000 334 8.6926 0.00000 335 8.7374 0.00000 336 8.7670 0.00000 337 8.7961 0.00000 338 8.7982 0.00000 339 8.9264 0.00000 340 8.9311 0.00000 341 8.9319 0.00000 342 8.9602 0.00000 343 8.9962 0.00000 344 9.0085 0.00000 345 9.0318 0.00000 346 9.0473 0.00000 347 9.1215 0.00000 348 9.1602 0.00000 349 9.1794 0.00000 350 9.2064 0.00000 351 9.2292 0.00000 352 9.2600 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9861 2.00000 2 -27.9861 2.00000 3 -27.6462 2.00000 4 -27.6462 2.00000 5 -27.5486 2.00000 6 -27.5486 2.00000 7 -27.5422 2.00000 8 -27.5422 2.00000 9 -23.4748 2.00000 10 -23.4670 2.00000 11 -23.4079 2.00000 12 -23.4030 2.00000 13 -23.1166 2.00000 14 -23.1100 2.00000 15 -23.0552 2.00000 16 -23.0515 2.00000 17 -20.0040 2.00000 18 -19.9708 2.00000 19 -19.9395 2.00000 20 -19.9018 2.00000 21 -19.7754 2.00000 22 -19.7545 2.00000 23 -19.7290 2.00000 24 -19.7267 2.00000 25 -19.6884 2.00000 26 -19.6606 2.00000 27 -19.6271 2.00000 28 -19.6262 2.00000 29 -19.5526 2.00000 30 -19.5447 2.00000 31 -19.5399 2.00000 32 -19.5335 2.00000 33 -19.5265 2.00000 34 -19.5041 2.00000 35 -19.4826 2.00000 36 -19.4819 2.00000 37 -19.3059 2.00000 38 -19.2793 2.00000 39 -19.2341 2.00000 40 -19.2267 2.00000 41 -19.2228 2.00000 42 -19.2157 2.00000 43 -19.1934 2.00000 44 -19.1869 2.00000 45 -19.1817 2.00000 46 -19.1766 2.00000 47 -19.1145 2.00000 48 -19.1143 2.00000 49 -19.0837 2.00000 50 -19.0606 2.00000 51 -18.9611 2.00000 52 -18.9269 2.00000 53 -18.9218 2.00000 54 -18.9182 2.00000 55 -18.8783 2.00000 56 -18.8626 2.00000 57 -18.8608 2.00000 58 -18.8593 2.00000 59 -18.8178 2.00000 60 -18.7983 2.00000 61 -18.7616 2.00000 62 -18.7387 2.00000 63 -13.4304 2.00000 64 -13.4303 2.00000 65 -12.8681 2.00000 66 -12.8675 2.00000 67 -12.7974 2.00000 68 -12.7969 2.00000 69 -12.7269 2.00000 70 -12.7264 2.00000 71 -11.4992 2.00000 72 -11.4988 2.00000 73 -11.4919 2.00000 74 -11.4911 2.00000 75 -11.4600 2.00000 76 -11.4599 2.00000 77 -11.1820 2.00000 78 -11.1818 2.00000 79 -11.1596 2.00000 80 -11.1594 2.00000 81 -11.1480 2.00000 82 -11.1479 2.00000 83 -11.1275 2.00000 84 -11.1272 2.00000 85 -11.0960 2.00000 86 -11.0959 2.00000 87 -11.0667 2.00000 88 -11.0666 2.00000 89 -11.0438 2.00000 90 -11.0434 2.00000 91 -11.0390 2.00000 92 -11.0388 2.00000 93 -11.0286 2.00000 94 -11.0286 2.00000 95 -9.4774 2.00000 96 -9.3334 2.00000 97 -9.2676 2.00000 98 -9.1374 2.00000 99 -9.0128 2.00000 100 -8.8800 2.00000 101 -8.7914 2.00000 102 -8.6747 2.00000 103 -8.0680 2.00000 104 -7.9466 2.00000 105 -7.8653 2.00000 106 -7.7052 2.00000 107 -7.6873 2.00000 108 -7.6656 2.00000 109 -7.6389 2.00000 110 -7.6323 2.00000 111 -7.5608 2.00000 112 -7.5482 2.00000 113 -7.4816 2.00000 114 -7.4388 2.00000 115 -7.4312 2.00000 116 -7.4240 2.00000 117 -7.3828 2.00000 118 -7.3756 2.00000 119 -7.3157 2.00000 120 -7.3060 2.00000 121 -7.2402 2.00000 122 -7.1893 2.00000 123 -7.1549 2.00000 124 -7.0837 2.00000 125 -7.0172 2.00000 126 -6.9959 2.00000 127 -6.9692 2.00000 128 -6.9284 2.00000 129 -6.7424 2.00000 130 -6.7177 2.00000 131 -6.6836 2.00000 132 -6.6483 2.00000 133 -6.6140 2.00000 134 -6.5762 2.00000 135 -6.5589 2.00000 136 -6.5247 2.00000 137 -6.4245 2.00000 138 -6.3532 2.00000 139 -6.3469 2.00000 140 -6.2364 2.00000 141 -6.2280 2.00000 142 -6.2036 2.00000 143 -6.0899 2.00000 144 -6.0878 2.00000 145 -5.9484 2.00000 146 -5.9310 2.00000 147 -5.7405 2.00000 148 -5.7170 2.00000 149 -5.3343 2.00000 150 -5.3134 2.00000 151 -5.1969 2.00000 152 -5.1487 2.00000 153 -4.9061 2.00000 154 -4.8902 2.00000 155 -4.8472 2.00000 156 -4.7897 2.00000 157 -4.7603 2.00000 158 -4.7206 2.00000 159 -4.5971 2.00000 160 -4.5798 2.00000 161 -4.5527 2.00000 162 -4.5347 2.00000 163 -4.4329 2.00000 164 -4.4234 2.00000 165 -4.3243 2.00000 166 -4.3225 2.00000 167 -4.1464 2.00000 168 -4.1204 2.00000 169 -3.8331 2.00000 170 -3.7682 2.00000 171 -3.7194 2.00000 172 -3.7016 2.00000 173 -3.6443 2.00000 174 -3.6151 2.00000 175 -3.5631 2.00000 176 -3.5227 2.00000 177 -3.4687 2.00000 178 -3.4589 2.00000 179 -3.4157 2.00000 180 -3.3860 2.00000 181 -3.2728 2.00000 182 -3.2550 2.00000 183 -3.2357 2.00000 184 -3.2285 2.00000 185 -3.1961 2.00000 186 -3.1808 2.00000 187 -3.1741 2.00000 188 -3.1730 2.00000 189 -3.1370 2.00000 190 -3.1046 2.00000 191 -3.0756 2.00000 192 -2.9928 2.00000 193 -2.9846 2.00000 194 -2.9563 2.00000 195 -2.9261 2.00000 196 -2.8928 2.00000 197 -2.8738 2.00000 198 -2.8273 2.00000 199 -2.7992 2.00000 200 -2.7397 2.00000 201 -2.7163 2.00000 202 -2.7053 2.00000 203 -2.5772 2.00000 204 -2.5641 2.00000 205 -2.5505 2.00000 206 -2.5363 2.00000 207 -2.5245 2.00000 208 -2.5087 2.00000 209 -2.4154 2.00000 210 -2.3795 2.00000 211 -2.3088 2.00000 212 -2.3067 2.00000 213 -2.2555 2.00000 214 -2.2477 2.00000 215 -2.2161 2.00000 216 -2.2073 2.00000 217 -2.1652 2.00000 218 -2.1306 2.00000 219 -2.1181 2.00000 220 -1.9962 2.00000 221 -1.9774 2.00000 222 -1.9457 2.00000 223 -1.8985 2.00000 224 -1.7769 2.00000 225 -1.7739 2.00000 226 -1.7532 2.00000 227 -1.7237 2.00000 228 -1.7143 2.00000 229 -1.5809 2.00000 230 -1.5786 2.00000 231 -1.5364 2.00000 232 -1.5320 2.00000 233 -1.5139 2.00000 234 -1.4600 2.00000 235 -1.4072 2.00000 236 -1.3992 2.00000 237 -1.3345 2.00000 238 -1.2805 2.00000 239 -1.2769 2.00000 240 -1.2246 2.00000 241 -1.2236 2.00000 242 -1.1979 2.00000 243 -1.1892 2.00000 244 -1.1720 2.00000 245 -1.1358 2.00000 246 -1.1175 2.00000 247 -1.1048 2.00000 248 -1.0842 2.00000 249 -1.0512 2.00000 250 -1.0232 2.00000 251 -1.0204 2.00000 252 -1.0136 2.00000 253 -0.9865 2.00000 254 -0.9625 2.00000 255 -0.9350 2.00000 256 -0.9293 2.00000 257 -0.9220 2.00000 258 -0.8987 2.00000 259 -0.8882 2.00000 260 -0.8626 2.00000 261 -0.8576 2.00000 262 -0.8258 2.00000 263 -0.8221 2.00000 264 -0.8002 2.00000 265 -0.7933 2.00000 266 -0.7796 2.00000 267 -0.7737 2.00000 268 -0.7474 2.00000 269 -0.7216 2.00000 270 -0.7198 2.00000 271 -0.6833 2.00000 272 -0.6543 2.00000 273 -0.6526 2.00000 274 -0.6285 2.00000 275 -0.5748 2.00000 276 -0.5629 2.00000 277 -0.5590 2.00000 278 -0.4893 2.00000 279 -0.3698 2.00000 280 -0.3589 2.00000 281 5.0082 0.00000 282 5.1837 0.00000 283 6.1074 0.00000 284 6.1956 0.00000 285 6.4251 0.00000 286 6.6157 0.00000 287 6.6504 0.00000 288 6.7827 0.00000 289 6.9231 0.00000 290 7.0312 0.00000 291 7.1159 0.00000 292 7.2074 0.00000 293 7.2829 0.00000 294 7.3009 0.00000 295 7.3151 0.00000 296 7.3686 0.00000 297 7.3911 0.00000 298 7.5041 0.00000 299 7.5625 0.00000 300 7.5640 0.00000 301 7.6323 0.00000 302 7.6368 0.00000 303 7.7191 0.00000 304 7.7671 0.00000 305 7.7838 0.00000 306 7.7971 0.00000 307 7.8822 0.00000 308 7.9133 0.00000 309 7.9145 0.00000 310 7.9565 0.00000 311 7.9602 0.00000 312 8.0048 0.00000 313 8.0460 0.00000 314 8.0533 0.00000 315 8.0816 0.00000 316 8.1005 0.00000 317 8.1468 0.00000 318 8.2004 0.00000 319 8.2166 0.00000 320 8.2484 0.00000 321 8.3102 0.00000 322 8.3260 0.00000 323 8.3574 0.00000 324 8.4008 0.00000 325 8.4415 0.00000 326 8.4620 0.00000 327 8.4907 0.00000 328 8.4948 0.00000 329 8.5323 0.00000 330 8.5427 0.00000 331 8.5748 0.00000 332 8.6427 0.00000 333 8.6526 0.00000 334 8.7091 0.00000 335 8.7281 0.00000 336 8.7946 0.00000 337 8.7994 0.00000 338 8.8479 0.00000 339 8.8657 0.00000 340 8.9393 0.00000 341 8.9488 0.00000 342 8.9813 0.00000 343 8.9884 0.00000 344 9.0200 0.00000 345 9.0237 0.00000 346 9.0409 0.00000 347 9.1387 0.00000 348 9.1815 0.00000 349 9.1945 0.00000 350 9.2071 0.00000 351 9.2229 0.00000 352 9.2520 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9861 2.00000 2 -27.9861 2.00000 3 -27.6463 2.00000 4 -27.6462 2.00000 5 -27.5486 2.00000 6 -27.5486 2.00000 7 -27.5423 2.00000 8 -27.5422 2.00000 9 -23.4741 2.00000 10 -23.4678 2.00000 11 -23.4088 2.00000 12 -23.4022 2.00000 13 -23.1172 2.00000 14 -23.1095 2.00000 15 -23.0547 2.00000 16 -23.0521 2.00000 17 -20.0046 2.00000 18 -19.9701 2.00000 19 -19.9397 2.00000 20 -19.9014 2.00000 21 -19.7731 2.00000 22 -19.7548 2.00000 23 -19.7303 2.00000 24 -19.7279 2.00000 25 -19.6889 2.00000 26 -19.6592 2.00000 27 -19.6288 2.00000 28 -19.6269 2.00000 29 -19.5516 2.00000 30 -19.5453 2.00000 31 -19.5444 2.00000 32 -19.5288 2.00000 33 -19.5245 2.00000 34 -19.5063 2.00000 35 -19.4825 2.00000 36 -19.4815 2.00000 37 -19.3020 2.00000 38 -19.2817 2.00000 39 -19.2399 2.00000 40 -19.2279 2.00000 41 -19.2190 2.00000 42 -19.2170 2.00000 43 -19.1960 2.00000 44 -19.1852 2.00000 45 -19.1797 2.00000 46 -19.1772 2.00000 47 -19.1191 2.00000 48 -19.1054 2.00000 49 -19.0791 2.00000 50 -19.0678 2.00000 51 -18.9616 2.00000 52 -18.9261 2.00000 53 -18.9220 2.00000 54 -18.9190 2.00000 55 -18.8789 2.00000 56 -18.8620 2.00000 57 -18.8609 2.00000 58 -18.8588 2.00000 59 -18.8177 2.00000 60 -18.7983 2.00000 61 -18.7618 2.00000 62 -18.7387 2.00000 63 -13.4311 2.00000 64 -13.4296 2.00000 65 -12.8701 2.00000 66 -12.8656 2.00000 67 -12.7978 2.00000 68 -12.7960 2.00000 69 -12.7283 2.00000 70 -12.7250 2.00000 71 -11.4996 2.00000 72 -11.4986 2.00000 73 -11.4918 2.00000 74 -11.4912 2.00000 75 -11.4601 2.00000 76 -11.4598 2.00000 77 -11.1838 2.00000 78 -11.1794 2.00000 79 -11.1593 2.00000 80 -11.1554 2.00000 81 -11.1533 2.00000 82 -11.1488 2.00000 83 -11.1295 2.00000 84 -11.1233 2.00000 85 -11.0979 2.00000 86 -11.0955 2.00000 87 -11.0689 2.00000 88 -11.0644 2.00000 89 -11.0460 2.00000 90 -11.0406 2.00000 91 -11.0396 2.00000 92 -11.0383 2.00000 93 -11.0296 2.00000 94 -11.0279 2.00000 95 -9.4866 2.00000 96 -9.3046 2.00000 97 -9.2718 2.00000 98 -9.1228 2.00000 99 -9.0411 2.00000 100 -8.8660 2.00000 101 -8.8548 2.00000 102 -8.6203 2.00000 103 -8.0725 2.00000 104 -7.9362 2.00000 105 -7.8707 2.00000 106 -7.7183 2.00000 107 -7.7009 2.00000 108 -7.6623 2.00000 109 -7.6400 2.00000 110 -7.6141 2.00000 111 -7.6114 2.00000 112 -7.4924 2.00000 113 -7.4592 2.00000 114 -7.4483 2.00000 115 -7.4423 2.00000 116 -7.4230 2.00000 117 -7.3914 2.00000 118 -7.3512 2.00000 119 -7.3083 2.00000 120 -7.2954 2.00000 121 -7.2380 2.00000 122 -7.2204 2.00000 123 -7.1952 2.00000 124 -7.0861 2.00000 125 -7.0200 2.00000 126 -6.9702 2.00000 127 -6.9575 2.00000 128 -6.8880 2.00000 129 -6.8191 2.00000 130 -6.7526 2.00000 131 -6.6422 2.00000 132 -6.6340 2.00000 133 -6.6088 2.00000 134 -6.5684 2.00000 135 -6.5419 2.00000 136 -6.5376 2.00000 137 -6.4238 2.00000 138 -6.3680 2.00000 139 -6.3507 2.00000 140 -6.2330 2.00000 141 -6.2254 2.00000 142 -6.1967 2.00000 143 -6.0995 2.00000 144 -6.0816 2.00000 145 -5.9586 2.00000 146 -5.9185 2.00000 147 -5.7314 2.00000 148 -5.7268 2.00000 149 -5.3618 2.00000 150 -5.2653 2.00000 151 -5.2209 2.00000 152 -5.1449 2.00000 153 -4.9324 2.00000 154 -4.8922 2.00000 155 -4.8062 2.00000 156 -4.7846 2.00000 157 -4.7788 2.00000 158 -4.6761 2.00000 159 -4.6503 2.00000 160 -4.5683 2.00000 161 -4.5366 2.00000 162 -4.5264 2.00000 163 -4.5031 2.00000 164 -4.3644 2.00000 165 -4.3400 2.00000 166 -4.3295 2.00000 167 -4.1515 2.00000 168 -4.1153 2.00000 169 -3.8480 2.00000 170 -3.7435 2.00000 171 -3.7407 2.00000 172 -3.6954 2.00000 173 -3.6442 2.00000 174 -3.6363 2.00000 175 -3.5240 2.00000 176 -3.5109 2.00000 177 -3.5011 2.00000 178 -3.4285 2.00000 179 -3.4112 2.00000 180 -3.4109 2.00000 181 -3.2953 2.00000 182 -3.2726 2.00000 183 -3.2367 2.00000 184 -3.2225 2.00000 185 -3.2026 2.00000 186 -3.1780 2.00000 187 -3.1699 2.00000 188 -3.1580 2.00000 189 -3.1097 2.00000 190 -3.1016 2.00000 191 -3.0838 2.00000 192 -3.0170 2.00000 193 -3.0013 2.00000 194 -2.9420 2.00000 195 -2.9128 2.00000 196 -2.8847 2.00000 197 -2.8605 2.00000 198 -2.8153 2.00000 199 -2.7904 2.00000 200 -2.7364 2.00000 201 -2.7336 2.00000 202 -2.6853 2.00000 203 -2.5837 2.00000 204 -2.5735 2.00000 205 -2.5570 2.00000 206 -2.5441 2.00000 207 -2.5267 2.00000 208 -2.4916 2.00000 209 -2.4278 2.00000 210 -2.3777 2.00000 211 -2.3290 2.00000 212 -2.2712 2.00000 213 -2.2656 2.00000 214 -2.2546 2.00000 215 -2.2054 2.00000 216 -2.2027 2.00000 217 -2.1979 2.00000 218 -2.1107 2.00000 219 -2.0724 2.00000 220 -2.0241 2.00000 221 -1.9623 2.00000 222 -1.9556 2.00000 223 -1.9122 2.00000 224 -1.7891 2.00000 225 -1.7659 2.00000 226 -1.7607 2.00000 227 -1.7527 2.00000 228 -1.6992 2.00000 229 -1.5876 2.00000 230 -1.5630 2.00000 231 -1.5406 2.00000 232 -1.5197 2.00000 233 -1.5193 2.00000 234 -1.4547 2.00000 235 -1.4054 2.00000 236 -1.3939 2.00000 237 -1.3465 2.00000 238 -1.2770 2.00000 239 -1.2691 2.00000 240 -1.2591 2.00000 241 -1.2336 2.00000 242 -1.2013 2.00000 243 -1.1804 2.00000 244 -1.1747 2.00000 245 -1.1348 2.00000 246 -1.1162 2.00000 247 -1.0779 2.00000 248 -1.0697 2.00000 249 -1.0664 2.00000 250 -1.0462 2.00000 251 -1.0141 2.00000 252 -1.0035 2.00000 253 -0.9630 2.00000 254 -0.9602 2.00000 255 -0.9578 2.00000 256 -0.9153 2.00000 257 -0.9110 2.00000 258 -0.8913 2.00000 259 -0.8849 2.00000 260 -0.8845 2.00000 261 -0.8759 2.00000 262 -0.8425 2.00000 263 -0.8385 2.00000 264 -0.8050 2.00000 265 -0.7868 2.00000 266 -0.7752 2.00000 267 -0.7708 2.00000 268 -0.7211 2.00000 269 -0.7140 2.00000 270 -0.7014 2.00000 271 -0.6807 2.00000 272 -0.6800 2.00000 273 -0.6542 2.00000 274 -0.6281 2.00000 275 -0.5861 2.00000 276 -0.5621 2.00000 277 -0.5592 2.00000 278 -0.4945 2.00000 279 -0.3663 2.00000 280 -0.3512 2.00000 281 5.1898 0.00000 282 5.4040 0.00000 283 5.4517 0.00000 284 5.9827 0.00000 285 6.5552 0.00000 286 6.6597 0.00000 287 6.8767 0.00000 288 6.9406 0.00000 289 6.9652 0.00000 290 7.0989 0.00000 291 7.1222 0.00000 292 7.1472 0.00000 293 7.2822 0.00000 294 7.3568 0.00000 295 7.3748 0.00000 296 7.3810 0.00000 297 7.4047 0.00000 298 7.4476 0.00000 299 7.4533 0.00000 300 7.5464 0.00000 301 7.5835 0.00000 302 7.7385 0.00000 303 7.7400 0.00000 304 7.7642 0.00000 305 7.7968 0.00000 306 7.8388 0.00000 307 7.8530 0.00000 308 7.9082 0.00000 309 7.9114 0.00000 310 7.9443 0.00000 311 7.9840 0.00000 312 7.9926 0.00000 313 8.0335 0.00000 314 8.0533 0.00000 315 8.0770 0.00000 316 8.0840 0.00000 317 8.1336 0.00000 318 8.1450 0.00000 319 8.1805 0.00000 320 8.2429 0.00000 321 8.2464 0.00000 322 8.2680 0.00000 323 8.4053 0.00000 324 8.4074 0.00000 325 8.4335 0.00000 326 8.4586 0.00000 327 8.4906 0.00000 328 8.5081 0.00000 329 8.5731 0.00000 330 8.5816 0.00000 331 8.6340 0.00000 332 8.6951 0.00000 333 8.6983 0.00000 334 8.7369 0.00000 335 8.7469 0.00000 336 8.7744 0.00000 337 8.7916 0.00000 338 8.8007 0.00000 339 8.8232 0.00000 340 8.8411 0.00000 341 8.9069 0.00000 342 8.9103 0.00000 343 8.9290 0.00000 344 9.0302 0.00000 345 9.0561 0.00000 346 9.0588 0.00000 347 9.0621 0.00000 348 9.0999 0.00000 349 9.1387 0.00000 350 9.1993 0.00000 351 9.2389 0.00000 352 9.2438 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9861 2.00000 2 -27.9861 2.00000 3 -27.6463 2.00000 4 -27.6462 2.00000 5 -27.5486 2.00000 6 -27.5486 2.00000 7 -27.5423 2.00000 8 -27.5422 2.00000 9 -23.4753 2.00000 10 -23.4659 2.00000 11 -23.4069 2.00000 12 -23.4037 2.00000 13 -23.1164 2.00000 14 -23.1109 2.00000 15 -23.0559 2.00000 16 -23.0510 2.00000 17 -20.0122 2.00000 18 -19.9805 2.00000 19 -19.9328 2.00000 20 -19.8907 2.00000 21 -19.7714 2.00000 22 -19.7635 2.00000 23 -19.7244 2.00000 24 -19.7232 2.00000 25 -19.6814 2.00000 26 -19.6674 2.00000 27 -19.6263 2.00000 28 -19.6231 2.00000 29 -19.5566 2.00000 30 -19.5543 2.00000 31 -19.5412 2.00000 32 -19.5408 2.00000 33 -19.5247 2.00000 34 -19.4867 2.00000 35 -19.4831 2.00000 36 -19.4800 2.00000 37 -19.3045 2.00000 38 -19.2756 2.00000 39 -19.2297 2.00000 40 -19.2295 2.00000 41 -19.2222 2.00000 42 -19.2138 2.00000 43 -19.1919 2.00000 44 -19.1916 2.00000 45 -19.1830 2.00000 46 -19.1661 2.00000 47 -19.1156 2.00000 48 -19.1095 2.00000 49 -19.0990 2.00000 50 -19.0596 2.00000 51 -18.9605 2.00000 52 -18.9294 2.00000 53 -18.9222 2.00000 54 -18.9206 2.00000 55 -18.8779 2.00000 56 -18.8641 2.00000 57 -18.8633 2.00000 58 -18.8604 2.00000 59 -18.8171 2.00000 60 -18.7974 2.00000 61 -18.7614 2.00000 62 -18.7386 2.00000 63 -13.4334 2.00000 64 -13.4329 2.00000 65 -12.8725 2.00000 66 -12.8675 2.00000 67 -12.7887 2.00000 68 -12.7878 2.00000 69 -12.7285 2.00000 70 -12.7243 2.00000 71 -11.5000 2.00000 72 -11.4994 2.00000 73 -11.4927 2.00000 74 -11.4908 2.00000 75 -11.4635 2.00000 76 -11.4629 2.00000 77 -11.1842 2.00000 78 -11.1795 2.00000 79 -11.1602 2.00000 80 -11.1548 2.00000 81 -11.1523 2.00000 82 -11.1493 2.00000 83 -11.1304 2.00000 84 -11.1247 2.00000 85 -11.0982 2.00000 86 -11.0943 2.00000 87 -11.0688 2.00000 88 -11.0644 2.00000 89 -11.0447 2.00000 90 -11.0414 2.00000 91 -11.0404 2.00000 92 -11.0388 2.00000 93 -11.0299 2.00000 94 -11.0273 2.00000 95 -9.4469 2.00000 96 -9.2567 2.00000 97 -9.2390 2.00000 98 -9.0989 2.00000 99 -9.0556 2.00000 100 -8.8965 2.00000 101 -8.8907 2.00000 102 -8.7317 2.00000 103 -8.0449 2.00000 104 -7.9736 2.00000 105 -7.9221 2.00000 106 -7.6993 2.00000 107 -7.6937 2.00000 108 -7.6846 2.00000 109 -7.6439 2.00000 110 -7.6063 2.00000 111 -7.5910 2.00000 112 -7.5068 2.00000 113 -7.4964 2.00000 114 -7.4496 2.00000 115 -7.4391 2.00000 116 -7.4183 2.00000 117 -7.3984 2.00000 118 -7.3375 2.00000 119 -7.3079 2.00000 120 -7.2872 2.00000 121 -7.2800 2.00000 122 -7.1863 2.00000 123 -7.1441 2.00000 124 -7.0851 2.00000 125 -7.0362 2.00000 126 -6.9323 2.00000 127 -6.9115 2.00000 128 -6.9000 2.00000 129 -6.7506 2.00000 130 -6.7245 2.00000 131 -6.6862 2.00000 132 -6.6503 2.00000 133 -6.5937 2.00000 134 -6.5859 2.00000 135 -6.5574 2.00000 136 -6.5161 2.00000 137 -6.4015 2.00000 138 -6.3438 2.00000 139 -6.2884 2.00000 140 -6.2787 2.00000 141 -6.2710 2.00000 142 -6.1602 2.00000 143 -6.1363 2.00000 144 -6.1314 2.00000 145 -5.9488 2.00000 146 -5.9297 2.00000 147 -5.7455 2.00000 148 -5.7042 2.00000 149 -5.3538 2.00000 150 -5.2778 2.00000 151 -5.1548 2.00000 152 -5.1298 2.00000 153 -4.9699 2.00000 154 -4.8748 2.00000 155 -4.8234 2.00000 156 -4.8160 2.00000 157 -4.7917 2.00000 158 -4.6584 2.00000 159 -4.6362 2.00000 160 -4.5977 2.00000 161 -4.5683 2.00000 162 -4.5468 2.00000 163 -4.4600 2.00000 164 -4.3600 2.00000 165 -4.3110 2.00000 166 -4.2746 2.00000 167 -4.2276 2.00000 168 -4.2011 2.00000 169 -3.8166 2.00000 170 -3.8035 2.00000 171 -3.7763 2.00000 172 -3.6599 2.00000 173 -3.6084 2.00000 174 -3.5758 2.00000 175 -3.5068 2.00000 176 -3.4662 2.00000 177 -3.4088 2.00000 178 -3.3633 2.00000 179 -3.3584 2.00000 180 -3.3144 2.00000 181 -3.3069 2.00000 182 -3.2677 2.00000 183 -3.2137 2.00000 184 -3.2068 2.00000 185 -3.1955 2.00000 186 -3.1909 2.00000 187 -3.1538 2.00000 188 -3.1495 2.00000 189 -3.1290 2.00000 190 -3.1190 2.00000 191 -3.0755 2.00000 192 -3.0506 2.00000 193 -3.0448 2.00000 194 -2.9758 2.00000 195 -2.9482 2.00000 196 -2.9212 2.00000 197 -2.8951 2.00000 198 -2.8719 2.00000 199 -2.8101 2.00000 200 -2.7747 2.00000 201 -2.7451 2.00000 202 -2.6691 2.00000 203 -2.6306 2.00000 204 -2.6129 2.00000 205 -2.6098 2.00000 206 -2.6022 2.00000 207 -2.5347 2.00000 208 -2.5225 2.00000 209 -2.3993 2.00000 210 -2.3854 2.00000 211 -2.3253 2.00000 212 -2.3067 2.00000 213 -2.2418 2.00000 214 -2.2382 2.00000 215 -2.2037 2.00000 216 -2.1878 2.00000 217 -2.1481 2.00000 218 -2.0283 2.00000 219 -2.0127 2.00000 220 -2.0054 2.00000 221 -1.9648 2.00000 222 -1.9458 2.00000 223 -1.8697 2.00000 224 -1.7833 2.00000 225 -1.7520 2.00000 226 -1.7504 2.00000 227 -1.7435 2.00000 228 -1.7356 2.00000 229 -1.5598 2.00000 230 -1.5545 2.00000 231 -1.5374 2.00000 232 -1.5334 2.00000 233 -1.5139 2.00000 234 -1.4792 2.00000 235 -1.4299 2.00000 236 -1.4078 2.00000 237 -1.3346 2.00000 238 -1.3064 2.00000 239 -1.2738 2.00000 240 -1.2328 2.00000 241 -1.2057 2.00000 242 -1.1935 2.00000 243 -1.1800 2.00000 244 -1.1795 2.00000 245 -1.1484 2.00000 246 -1.1108 2.00000 247 -1.0849 2.00000 248 -1.0664 2.00000 249 -1.0447 2.00000 250 -1.0384 2.00000 251 -1.0059 2.00000 252 -0.9990 2.00000 253 -0.9730 2.00000 254 -0.9495 2.00000 255 -0.9420 2.00000 256 -0.9268 2.00000 257 -0.9145 2.00000 258 -0.9098 2.00000 259 -0.8991 2.00000 260 -0.8938 2.00000 261 -0.8645 2.00000 262 -0.8623 2.00000 263 -0.8487 2.00000 264 -0.8276 2.00000 265 -0.8055 2.00000 266 -0.7984 2.00000 267 -0.7547 2.00000 268 -0.7528 2.00000 269 -0.7364 2.00000 270 -0.7195 2.00000 271 -0.7158 2.00000 272 -0.6569 2.00000 273 -0.6519 2.00000 274 -0.6442 2.00000 275 -0.5717 2.00000 276 -0.5711 2.00000 277 -0.5509 2.00000 278 -0.5370 2.00000 279 -0.3648 2.00000 280 -0.3395 2.00000 281 5.2276 0.00000 282 5.4694 0.00000 283 6.2276 0.00000 284 6.2310 0.00000 285 6.3541 0.00000 286 6.4503 0.00000 287 6.5740 0.00000 288 6.7856 0.00000 289 6.7994 0.00000 290 6.8797 0.00000 291 7.0303 0.00000 292 7.0677 0.00000 293 7.1245 0.00000 294 7.1516 0.00000 295 7.2769 0.00000 296 7.3313 0.00000 297 7.3330 0.00000 298 7.3529 0.00000 299 7.3708 0.00000 300 7.6068 0.00000 301 7.6150 0.00000 302 7.6370 0.00000 303 7.7293 0.00000 304 7.7714 0.00000 305 7.7811 0.00000 306 7.8275 0.00000 307 7.8728 0.00000 308 7.9329 0.00000 309 7.9566 0.00000 310 8.0395 0.00000 311 8.0405 0.00000 312 8.0568 0.00000 313 8.0757 0.00000 314 8.0800 0.00000 315 8.1232 0.00000 316 8.1905 0.00000 317 8.2207 0.00000 318 8.2450 0.00000 319 8.2483 0.00000 320 8.2900 0.00000 321 8.3303 0.00000 322 8.3994 0.00000 323 8.4024 0.00000 324 8.4187 0.00000 325 8.4900 0.00000 326 8.5141 0.00000 327 8.5400 0.00000 328 8.5611 0.00000 329 8.5618 0.00000 330 8.5843 0.00000 331 8.5954 0.00000 332 8.7501 0.00000 333 8.7599 0.00000 334 8.7638 0.00000 335 8.7945 0.00000 336 8.7965 0.00000 337 8.8289 0.00000 338 8.8769 0.00000 339 8.8875 0.00000 340 8.9069 0.00000 341 8.9095 0.00000 342 8.9352 0.00000 343 8.9852 0.00000 344 8.9860 0.00000 345 9.0768 0.00000 346 9.0823 0.00000 347 9.1037 0.00000 348 9.1192 0.00000 349 9.1286 0.00000 350 9.1287 0.00000 351 9.2331 0.00000 352 9.2814 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9861 2.00000 2 -27.9861 2.00000 3 -27.6462 2.00000 4 -27.6462 2.00000 5 -27.5486 2.00000 6 -27.5486 2.00000 7 -27.5423 2.00000 8 -27.5423 2.00000 9 -23.4746 2.00000 10 -23.4667 2.00000 11 -23.4078 2.00000 12 -23.4029 2.00000 13 -23.1170 2.00000 14 -23.1104 2.00000 15 -23.0553 2.00000 16 -23.0516 2.00000 17 -20.0121 2.00000 18 -19.9809 2.00000 19 -19.9328 2.00000 20 -19.8913 2.00000 21 -19.7691 2.00000 22 -19.7624 2.00000 23 -19.7263 2.00000 24 -19.7255 2.00000 25 -19.6798 2.00000 26 -19.6679 2.00000 27 -19.6265 2.00000 28 -19.6249 2.00000 29 -19.5581 2.00000 30 -19.5528 2.00000 31 -19.5413 2.00000 32 -19.5413 2.00000 33 -19.5230 2.00000 34 -19.4905 2.00000 35 -19.4835 2.00000 36 -19.4765 2.00000 37 -19.3010 2.00000 38 -19.2788 2.00000 39 -19.2339 2.00000 40 -19.2258 2.00000 41 -19.2226 2.00000 42 -19.2153 2.00000 43 -19.1951 2.00000 44 -19.1888 2.00000 45 -19.1822 2.00000 46 -19.1676 2.00000 47 -19.1146 2.00000 48 -19.1103 2.00000 49 -19.0905 2.00000 50 -19.0654 2.00000 51 -18.9618 2.00000 52 -18.9296 2.00000 53 -18.9214 2.00000 54 -18.9209 2.00000 55 -18.8785 2.00000 56 -18.8648 2.00000 57 -18.8628 2.00000 58 -18.8594 2.00000 59 -18.8171 2.00000 60 -18.7975 2.00000 61 -18.7615 2.00000 62 -18.7388 2.00000 63 -13.4333 2.00000 64 -13.4329 2.00000 65 -12.8703 2.00000 66 -12.8699 2.00000 67 -12.7886 2.00000 68 -12.7879 2.00000 69 -12.7264 2.00000 70 -12.7262 2.00000 71 -11.5000 2.00000 72 -11.4997 2.00000 73 -11.4921 2.00000 74 -11.4913 2.00000 75 -11.4633 2.00000 76 -11.4630 2.00000 77 -11.1822 2.00000 78 -11.1821 2.00000 79 -11.1597 2.00000 80 -11.1594 2.00000 81 -11.1481 2.00000 82 -11.1479 2.00000 83 -11.1288 2.00000 84 -11.1285 2.00000 85 -11.0959 2.00000 86 -11.0959 2.00000 87 -11.0666 2.00000 88 -11.0665 2.00000 89 -11.0432 2.00000 90 -11.0429 2.00000 91 -11.0399 2.00000 92 -11.0397 2.00000 93 -11.0286 2.00000 94 -11.0284 2.00000 95 -9.4475 2.00000 96 -9.2556 2.00000 97 -9.2366 2.00000 98 -9.0922 2.00000 99 -9.0580 2.00000 100 -8.9069 2.00000 101 -8.8916 2.00000 102 -8.7275 2.00000 103 -8.0435 2.00000 104 -7.9761 2.00000 105 -7.9202 2.00000 106 -7.7063 2.00000 107 -7.7035 2.00000 108 -7.6620 2.00000 109 -7.6467 2.00000 110 -7.6050 2.00000 111 -7.5699 2.00000 112 -7.5638 2.00000 113 -7.5130 2.00000 114 -7.4367 2.00000 115 -7.4169 2.00000 116 -7.3977 2.00000 117 -7.3773 2.00000 118 -7.3618 2.00000 119 -7.2992 2.00000 120 -7.2805 2.00000 121 -7.2749 2.00000 122 -7.1917 2.00000 123 -7.1576 2.00000 124 -7.0842 2.00000 125 -7.0544 2.00000 126 -6.9238 2.00000 127 -6.9002 2.00000 128 -6.8932 2.00000 129 -6.7647 2.00000 130 -6.7348 2.00000 131 -6.6917 2.00000 132 -6.6761 2.00000 133 -6.5820 2.00000 134 -6.5562 2.00000 135 -6.5521 2.00000 136 -6.5449 2.00000 137 -6.3841 2.00000 138 -6.3078 2.00000 139 -6.3044 2.00000 140 -6.2944 2.00000 141 -6.2673 2.00000 142 -6.1523 2.00000 143 -6.1477 2.00000 144 -6.1362 2.00000 145 -5.9436 2.00000 146 -5.9331 2.00000 147 -5.7335 2.00000 148 -5.7172 2.00000 149 -5.3284 2.00000 150 -5.2880 2.00000 151 -5.1585 2.00000 152 -5.1526 2.00000 153 -4.9251 2.00000 154 -4.9237 2.00000 155 -4.8270 2.00000 156 -4.7936 2.00000 157 -4.7510 2.00000 158 -4.7221 2.00000 159 -4.6024 2.00000 160 -4.5842 2.00000 161 -4.5813 2.00000 162 -4.5553 2.00000 163 -4.4228 2.00000 164 -4.4126 2.00000 165 -4.3102 2.00000 166 -4.2811 2.00000 167 -4.2326 2.00000 168 -4.1955 2.00000 169 -3.8226 2.00000 170 -3.8074 2.00000 171 -3.7682 2.00000 172 -3.6463 2.00000 173 -3.5966 2.00000 174 -3.5964 2.00000 175 -3.5175 2.00000 176 -3.4512 2.00000 177 -3.3896 2.00000 178 -3.3549 2.00000 179 -3.3528 2.00000 180 -3.3424 2.00000 181 -3.3231 2.00000 182 -3.2528 2.00000 183 -3.2316 2.00000 184 -3.2168 2.00000 185 -3.1968 2.00000 186 -3.1804 2.00000 187 -3.1675 2.00000 188 -3.1330 2.00000 189 -3.1188 2.00000 190 -3.1056 2.00000 191 -3.0743 2.00000 192 -3.0604 2.00000 193 -3.0415 2.00000 194 -2.9579 2.00000 195 -2.9412 2.00000 196 -2.9219 2.00000 197 -2.8800 2.00000 198 -2.8650 2.00000 199 -2.7862 2.00000 200 -2.7803 2.00000 201 -2.7447 2.00000 202 -2.7367 2.00000 203 -2.6334 2.00000 204 -2.6299 2.00000 205 -2.6058 2.00000 206 -2.5813 2.00000 207 -2.5372 2.00000 208 -2.5292 2.00000 209 -2.3919 2.00000 210 -2.3601 2.00000 211 -2.3223 2.00000 212 -2.3028 2.00000 213 -2.2552 2.00000 214 -2.2468 2.00000 215 -2.1887 2.00000 216 -2.1802 2.00000 217 -2.1644 2.00000 218 -2.0444 2.00000 219 -2.0414 2.00000 220 -1.9717 2.00000 221 -1.9580 2.00000 222 -1.9525 2.00000 223 -1.8768 2.00000 224 -1.7774 2.00000 225 -1.7664 2.00000 226 -1.7580 2.00000 227 -1.7488 2.00000 228 -1.7365 2.00000 229 -1.5645 2.00000 230 -1.5467 2.00000 231 -1.5406 2.00000 232 -1.5320 2.00000 233 -1.4888 2.00000 234 -1.4752 2.00000 235 -1.4346 2.00000 236 -1.3993 2.00000 237 -1.3382 2.00000 238 -1.3183 2.00000 239 -1.2721 2.00000 240 -1.2281 2.00000 241 -1.2071 2.00000 242 -1.1942 2.00000 243 -1.1826 2.00000 244 -1.1800 2.00000 245 -1.1301 2.00000 246 -1.1279 2.00000 247 -1.0951 2.00000 248 -1.0535 2.00000 249 -1.0508 2.00000 250 -1.0270 2.00000 251 -1.0032 2.00000 252 -0.9963 2.00000 253 -0.9894 2.00000 254 -0.9856 2.00000 255 -0.9494 2.00000 256 -0.9341 2.00000 257 -0.9061 2.00000 258 -0.8962 2.00000 259 -0.8938 2.00000 260 -0.8798 2.00000 261 -0.8587 2.00000 262 -0.8397 2.00000 263 -0.8213 2.00000 264 -0.8179 2.00000 265 -0.8015 2.00000 266 -0.7926 2.00000 267 -0.7899 2.00000 268 -0.7662 2.00000 269 -0.7255 2.00000 270 -0.7219 2.00000 271 -0.7074 2.00000 272 -0.6799 2.00000 273 -0.6515 2.00000 274 -0.6466 2.00000 275 -0.6020 2.00000 276 -0.5762 2.00000 277 -0.5616 2.00000 278 -0.4850 2.00000 279 -0.3655 2.00000 280 -0.3567 2.00000 281 5.3969 0.00000 282 5.7031 0.00000 283 5.8033 0.00000 284 5.8793 0.00000 285 6.4071 0.00000 286 6.4804 0.00000 287 6.6263 0.00000 288 6.7558 0.00000 289 6.7611 0.00000 290 6.9069 0.00000 291 7.0959 0.00000 292 7.0978 0.00000 293 7.1792 0.00000 294 7.2770 0.00000 295 7.3099 0.00000 296 7.3717 0.00000 297 7.3731 0.00000 298 7.4630 0.00000 299 7.5153 0.00000 300 7.5212 0.00000 301 7.5929 0.00000 302 7.6425 0.00000 303 7.6586 0.00000 304 7.7944 0.00000 305 7.8247 0.00000 306 7.8364 0.00000 307 7.8904 0.00000 308 7.9195 0.00000 309 7.9197 0.00000 310 7.9591 0.00000 311 8.0300 0.00000 312 8.0406 0.00000 313 8.0651 0.00000 314 8.1102 0.00000 315 8.1287 0.00000 316 8.1679 0.00000 317 8.1996 0.00000 318 8.2130 0.00000 319 8.2540 0.00000 320 8.2602 0.00000 321 8.3704 0.00000 322 8.3761 0.00000 323 8.4086 0.00000 324 8.4255 0.00000 325 8.4738 0.00000 326 8.4758 0.00000 327 8.5087 0.00000 328 8.5268 0.00000 329 8.5485 0.00000 330 8.5796 0.00000 331 8.6373 0.00000 332 8.6403 0.00000 333 8.6739 0.00000 334 8.7116 0.00000 335 8.7653 0.00000 336 8.7972 0.00000 337 8.8127 0.00000 338 8.8138 0.00000 339 8.8547 0.00000 340 8.9230 0.00000 341 8.9411 0.00000 342 8.9936 0.00000 343 9.0469 0.00000 344 9.0469 0.00000 345 9.0966 0.00000 346 9.1047 0.00000 347 9.1544 0.00000 348 9.1572 0.00000 349 9.1691 0.00000 350 9.1898 0.00000 351 9.1939 0.00000 352 9.2764 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9861 2.00000 2 -27.9861 2.00000 3 -27.6463 2.00000 4 -27.6462 2.00000 5 -27.5486 2.00000 6 -27.5486 2.00000 7 -27.5423 2.00000 8 -27.5422 2.00000 9 -23.4738 2.00000 10 -23.4675 2.00000 11 -23.4087 2.00000 12 -23.4021 2.00000 13 -23.1175 2.00000 14 -23.1098 2.00000 15 -23.0548 2.00000 16 -23.0522 2.00000 17 -20.0126 2.00000 18 -19.9801 2.00000 19 -19.9331 2.00000 20 -19.8907 2.00000 21 -19.7668 2.00000 22 -19.7632 2.00000 23 -19.7300 2.00000 24 -19.7254 2.00000 25 -19.6768 2.00000 26 -19.6683 2.00000 27 -19.6269 2.00000 28 -19.6260 2.00000 29 -19.5577 2.00000 30 -19.5536 2.00000 31 -19.5456 2.00000 32 -19.5359 2.00000 33 -19.5225 2.00000 34 -19.4944 2.00000 35 -19.4835 2.00000 36 -19.4737 2.00000 37 -19.2969 2.00000 38 -19.2811 2.00000 39 -19.2398 2.00000 40 -19.2260 2.00000 41 -19.2190 2.00000 42 -19.2163 2.00000 43 -19.1976 2.00000 44 -19.1844 2.00000 45 -19.1829 2.00000 46 -19.1699 2.00000 47 -19.1183 2.00000 48 -19.1006 2.00000 49 -19.0876 2.00000 50 -19.0710 2.00000 51 -18.9612 2.00000 52 -18.9296 2.00000 53 -18.9223 2.00000 54 -18.9214 2.00000 55 -18.8792 2.00000 56 -18.8655 2.00000 57 -18.8616 2.00000 58 -18.8588 2.00000 59 -18.8169 2.00000 60 -18.7977 2.00000 61 -18.7616 2.00000 62 -18.7389 2.00000 63 -13.4337 2.00000 64 -13.4326 2.00000 65 -12.8721 2.00000 66 -12.8679 2.00000 67 -12.7894 2.00000 68 -12.7869 2.00000 69 -12.7285 2.00000 70 -12.7241 2.00000 71 -11.5000 2.00000 72 -11.4998 2.00000 73 -11.4935 2.00000 74 -11.4900 2.00000 75 -11.4633 2.00000 76 -11.4631 2.00000 77 -11.1841 2.00000 78 -11.1797 2.00000 79 -11.1599 2.00000 80 -11.1556 2.00000 81 -11.1529 2.00000 82 -11.1488 2.00000 83 -11.1314 2.00000 84 -11.1240 2.00000 85 -11.0977 2.00000 86 -11.0953 2.00000 87 -11.0692 2.00000 88 -11.0639 2.00000 89 -11.0449 2.00000 90 -11.0410 2.00000 91 -11.0410 2.00000 92 -11.0386 2.00000 93 -11.0299 2.00000 94 -11.0271 2.00000 95 -9.4480 2.00000 96 -9.2534 2.00000 97 -9.2339 2.00000 98 -9.0830 2.00000 99 -9.0656 2.00000 100 -8.9085 2.00000 101 -8.9003 2.00000 102 -8.7226 2.00000 103 -8.0461 2.00000 104 -7.9732 2.00000 105 -7.9189 2.00000 106 -7.7222 2.00000 107 -7.6866 2.00000 108 -7.6765 2.00000 109 -7.6422 2.00000 110 -7.6087 2.00000 111 -7.5975 2.00000 112 -7.5143 2.00000 113 -7.4996 2.00000 114 -7.4422 2.00000 115 -7.4388 2.00000 116 -7.4026 2.00000 117 -7.3926 2.00000 118 -7.3197 2.00000 119 -7.2922 2.00000 120 -7.2901 2.00000 121 -7.2752 2.00000 122 -7.1835 2.00000 123 -7.1816 2.00000 124 -7.1035 2.00000 125 -7.0338 2.00000 126 -6.9137 2.00000 127 -6.8961 2.00000 128 -6.8848 2.00000 129 -6.7851 2.00000 130 -6.7577 2.00000 131 -6.6778 2.00000 132 -6.6358 2.00000 133 -6.6242 2.00000 134 -6.6228 2.00000 135 -6.5268 2.00000 136 -6.5062 2.00000 137 -6.3668 2.00000 138 -6.3090 2.00000 139 -6.3060 2.00000 140 -6.2933 2.00000 141 -6.2661 2.00000 142 -6.1778 2.00000 143 -6.1353 2.00000 144 -6.1292 2.00000 145 -5.9590 2.00000 146 -5.9136 2.00000 147 -5.7327 2.00000 148 -5.7249 2.00000 149 -5.3399 2.00000 150 -5.2306 2.00000 151 -5.1990 2.00000 152 -5.1489 2.00000 153 -4.9471 2.00000 154 -4.9165 2.00000 155 -4.8257 2.00000 156 -4.8033 2.00000 157 -4.7780 2.00000 158 -4.6554 2.00000 159 -4.6202 2.00000 160 -4.5796 2.00000 161 -4.5701 2.00000 162 -4.5615 2.00000 163 -4.4643 2.00000 164 -4.3991 2.00000 165 -4.3043 2.00000 166 -4.2893 2.00000 167 -4.2271 2.00000 168 -4.2019 2.00000 169 -3.8152 2.00000 170 -3.8070 2.00000 171 -3.7816 2.00000 172 -3.6413 2.00000 173 -3.6202 2.00000 174 -3.5743 2.00000 175 -3.4886 2.00000 176 -3.4419 2.00000 177 -3.3873 2.00000 178 -3.3781 2.00000 179 -3.3470 2.00000 180 -3.3367 2.00000 181 -3.3178 2.00000 182 -3.2778 2.00000 183 -3.2364 2.00000 184 -3.2138 2.00000 185 -3.1793 2.00000 186 -3.1707 2.00000 187 -3.1630 2.00000 188 -3.1231 2.00000 189 -3.1179 2.00000 190 -3.1021 2.00000 191 -3.0894 2.00000 192 -3.0551 2.00000 193 -3.0381 2.00000 194 -2.9860 2.00000 195 -2.9560 2.00000 196 -2.9431 2.00000 197 -2.8756 2.00000 198 -2.8352 2.00000 199 -2.7976 2.00000 200 -2.7680 2.00000 201 -2.7360 2.00000 202 -2.7242 2.00000 203 -2.6376 2.00000 204 -2.6291 2.00000 205 -2.6134 2.00000 206 -2.5690 2.00000 207 -2.5330 2.00000 208 -2.5208 2.00000 209 -2.4293 2.00000 210 -2.3466 2.00000 211 -2.3141 2.00000 212 -2.2992 2.00000 213 -2.2681 2.00000 214 -2.2419 2.00000 215 -2.1980 2.00000 216 -2.1699 2.00000 217 -2.1608 2.00000 218 -2.0573 2.00000 219 -2.0034 2.00000 220 -1.9958 2.00000 221 -1.9654 2.00000 222 -1.9642 2.00000 223 -1.8800 2.00000 224 -1.7865 2.00000 225 -1.7708 2.00000 226 -1.7601 2.00000 227 -1.7507 2.00000 228 -1.7377 2.00000 229 -1.5607 2.00000 230 -1.5452 2.00000 231 -1.5379 2.00000 232 -1.5312 2.00000 233 -1.4766 2.00000 234 -1.4732 2.00000 235 -1.4256 2.00000 236 -1.3958 2.00000 237 -1.3410 2.00000 238 -1.3069 2.00000 239 -1.2626 2.00000 240 -1.2615 2.00000 241 -1.2217 2.00000 242 -1.2146 2.00000 243 -1.1823 2.00000 244 -1.1808 2.00000 245 -1.1520 2.00000 246 -1.1323 2.00000 247 -1.0758 2.00000 248 -1.0658 2.00000 249 -1.0440 2.00000 250 -1.0158 2.00000 251 -1.0064 2.00000 252 -0.9979 2.00000 253 -0.9537 2.00000 254 -0.9535 2.00000 255 -0.9273 2.00000 256 -0.9208 2.00000 257 -0.9184 2.00000 258 -0.9153 2.00000 259 -0.8941 2.00000 260 -0.8658 2.00000 261 -0.8650 2.00000 262 -0.8591 2.00000 263 -0.8580 2.00000 264 -0.8242 2.00000 265 -0.8163 2.00000 266 -0.7852 2.00000 267 -0.7600 2.00000 268 -0.7438 2.00000 269 -0.7278 2.00000 270 -0.7227 2.00000 271 -0.7075 2.00000 272 -0.6772 2.00000 273 -0.6516 2.00000 274 -0.6493 2.00000 275 -0.6201 2.00000 276 -0.5936 2.00000 277 -0.5538 2.00000 278 -0.4897 2.00000 279 -0.3555 2.00000 280 -0.3548 2.00000 281 5.4827 0.00000 282 5.7257 0.00000 283 5.9546 0.00000 284 5.9992 0.00000 285 6.0543 0.00000 286 6.2276 0.00000 287 6.3628 0.00000 288 6.7165 0.00000 289 7.0006 0.00000 290 7.0153 0.00000 291 7.1641 0.00000 292 7.2213 0.00000 293 7.2422 0.00000 294 7.2953 0.00000 295 7.3377 0.00000 296 7.3823 0.00000 297 7.4014 0.00000 298 7.4041 0.00000 299 7.4583 0.00000 300 7.5832 0.00000 301 7.6189 0.00000 302 7.6652 0.00000 303 7.7682 0.00000 304 7.7719 0.00000 305 7.7881 0.00000 306 7.8529 0.00000 307 7.8900 0.00000 308 7.8973 0.00000 309 7.9067 0.00000 310 7.9890 0.00000 311 8.0096 0.00000 312 8.0579 0.00000 313 8.0767 0.00000 314 8.1295 0.00000 315 8.1319 0.00000 316 8.1507 0.00000 317 8.1595 0.00000 318 8.2302 0.00000 319 8.2368 0.00000 320 8.2736 0.00000 321 8.2999 0.00000 322 8.3387 0.00000 323 8.3802 0.00000 324 8.3810 0.00000 325 8.4189 0.00000 326 8.4343 0.00000 327 8.4676 0.00000 328 8.5492 0.00000 329 8.5714 0.00000 330 8.6104 0.00000 331 8.6201 0.00000 332 8.6627 0.00000 333 8.7154 0.00000 334 8.7708 0.00000 335 8.7735 0.00000 336 8.7916 0.00000 337 8.8038 0.00000 338 8.8591 0.00000 339 8.8767 0.00000 340 8.8939 0.00000 341 8.9120 0.00000 342 8.9211 0.00000 343 8.9370 0.00000 344 9.0472 0.00000 345 9.0561 0.00000 346 9.1073 0.00000 347 9.1754 0.00000 348 9.2192 0.00000 349 9.2252 0.00000 350 9.2347 0.00000 351 9.2628 0.00000 352 9.2674 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.152 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.152 -2.161 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.726 0.000 -0.000 -16.480 0.000 -0.000 -0.001 -0.001 0.000 -16.728 0.001 0.000 -16.483 0.001 -0.001 -0.001 -0.000 0.001 -16.727 -0.000 0.001 -16.481 0.000 0.000 -16.480 0.000 -0.000 -16.231 0.000 -0.000 -0.001 -0.001 0.000 -16.483 0.001 0.000 -16.233 0.001 -0.001 -0.001 -0.000 0.001 -16.481 -0.000 0.001 -16.232 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.224 0.000 0.085 0.014 0.000 -0.073 -0.000 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.400 0.000 0.000 -1.372 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.018 0.085 0.000 3.233 0.004 0.000 -1.240 0.006 0.000 0.000 0.033 -0.014 -0.005 -0.025 0.014 0.000 0.004 3.333 0.000 0.006 -1.322 0.000 0.000 -0.018 -0.008 -0.011 0.000 0.000 -1.372 0.000 0.000 1.355 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.073 0.000 -1.240 0.006 0.000 1.257 -0.015 0.000 0.000 -0.027 0.014 0.004 0.025 -0.000 0.000 0.006 -1.322 0.000 -0.015 1.323 0.000 0.000 0.014 0.008 0.012 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.011 0.000 0.004 0.012 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2997678 Edisp (eV): -12.71528 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.71530 1160.71530 1160.71530 Ewald -5427.20253 -8335.56779 -7294.86925 -0.00000 0.00000 407.48081 Hartree 5823.17189 3871.33777 4331.42207 0.00000 0.00000 271.56817 E(xc) -2509.70782 -2514.28139 -2510.94642 0.00014 0.00002 1.26394 Local -8684.34061 -4035.97835 -5331.68760 0.00180 0.00000 -655.36967 n-local -688.34839 -696.90450 -688.51659 -0.01439 -0.00014 -1.84765 augment 157.14134 170.48044 156.21221 -0.00201 0.00016 -0.68028 Kinetic 10182.37708 10395.02264 10191.14593 0.06246 0.00108 -22.77104 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83175 -14.92474 -13.59827 -0.00000 0.00000 0.34194 ------------------------------------------------------------------------------------- Total -0.02548 -0.10062 -0.12260 0.00000 0.00000 -0.01378 in kB -0.02744 -0.10836 -0.13204 0.00000 0.00000 -0.01484 external pressure = -0.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.65 direct lattice vectors reciprocal lattice vectors 19.738401264 0.000000000 -0.106598308 0.050687727 -0.062535619 0.004640730 9.869200632 7.995443320 -0.053299154 0.000000000 0.125071239 0.000000000 -0.863461841 0.000000000 9.431042561 0.000572919 0.000000000 0.106085270 length of vectors 19.738689107 12.701617054 9.470487323 0.080631791 0.125071239 0.106086817 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.133E-04 0.491E+02 0.127E+03 0.119E-11 -.496E+02 0.567E+00 0.000E+00 0.494E+00 0.853E-03 -.215E-06 0.570E-03 0.127E+03 -.133E-04 -.491E+02 -.127E+03 -.228E-11 0.496E+02 -.567E+00 0.000E+00 -.494E+00 -.853E-03 0.215E-06 -.570E-03 -.133E+03 0.147E-06 0.590E+02 0.133E+03 0.212E-10 -.592E+02 0.657E+00 0.000E+00 0.178E+00 -.567E-02 0.189E-06 -.322E-02 0.133E+03 -.147E-06 -.590E+02 -.133E+03 -.760E-11 0.592E+02 -.657E+00 0.000E+00 -.178E+00 0.567E-02 -.189E-06 0.322E-02 -.350E+02 -.764E+02 -.645E+02 0.345E+02 0.757E+02 0.651E+02 0.480E+00 0.584E+00 -.449E+00 -.248E-02 -.184E-02 -.162E-02 0.350E+02 -.764E+02 0.645E+02 -.345E+02 0.757E+02 -.651E+02 -.480E+00 0.584E+00 0.449E+00 0.248E-02 -.184E-02 0.162E-02 0.350E+02 0.764E+02 0.645E+02 -.345E+02 -.757E+02 -.651E+02 -.480E+00 -.584E+00 0.449E+00 0.248E-02 0.184E-02 0.162E-02 -.350E+02 0.764E+02 -.645E+02 0.345E+02 -.757E+02 0.651E+02 0.480E+00 -.584E+00 -.449E+00 -.248E-02 0.184E-02 -.162E-02 -.700E-12 -.255E-13 -.215E-11 0.328E-11 0.183E-11 -.255E-11 0.505E-28 0.000E+00 0.000E+00 0.145E-11 0.283E-12 0.834E-12 0.337E-13 0.879E-13 0.219E-13 0.112E-11 -.151E-10 0.664E-12 0.252E-28 0.000E+00 0.000E+00 0.147E-11 -.813E-13 0.804E-13 -.677E-13 -.129E-13 -.344E-13 -.988E-12 -.795E-12 0.213E-12 -.730E-29 0.000E+00 0.000E+00 -.390E-12 0.108E-11 0.407E-13 -.496E-12 -.393E-12 0.187E-11 0.712E-12 0.919E-12 0.664E-12 -.757E-28 0.000E+00 0.000E+00 -.158E-11 -.253E-12 -.940E-12 -.154E+01 0.130E+01 0.305E+01 0.150E+01 -.115E+01 -.346E+01 0.498E-01 -.112E+00 0.389E+00 -.202E-03 -.105E-02 0.725E-04 0.154E+01 0.130E+01 -.305E+01 -.150E+01 -.115E+01 0.346E+01 -.498E-01 -.112E+00 -.389E+00 0.202E-03 -.105E-02 -.725E-04 0.154E+01 -.130E+01 -.305E+01 -.150E+01 0.115E+01 0.346E+01 -.498E-01 0.112E+00 -.389E+00 0.202E-03 0.105E-02 -.725E-04 -.154E+01 -.130E+01 0.305E+01 0.150E+01 0.115E+01 -.346E+01 0.498E-01 0.112E+00 0.389E+00 -.202E-03 0.105E-02 0.725E-04 -.552E+02 -.436E+00 -.320E+01 0.542E+02 -.131E+01 0.397E+01 0.104E+01 0.177E+01 -.798E+00 -.338E-02 -.195E-02 -.627E-03 0.552E+02 -.436E+00 0.320E+01 -.542E+02 -.131E+01 -.397E+01 -.104E+01 0.177E+01 0.798E+00 0.338E-02 -.195E-02 0.627E-03 0.552E+02 0.436E+00 0.320E+01 -.542E+02 0.131E+01 -.397E+01 -.104E+01 -.177E+01 0.798E+00 0.338E-02 0.195E-02 0.627E-03 -.552E+02 0.436E+00 -.320E+01 0.542E+02 0.131E+01 0.397E+01 0.104E+01 -.177E+01 -.798E+00 -.338E-02 0.195E-02 -.627E-03 0.486E+02 0.205E+01 0.104E+02 -.510E+02 -.829E+00 -.103E+02 0.239E+01 -.122E+01 -.152E+00 0.566E-02 0.552E-03 0.117E-02 -.486E+02 0.205E+01 -.104E+02 0.510E+02 -.829E+00 0.103E+02 -.239E+01 -.122E+01 0.152E+00 -.566E-02 0.552E-03 -.117E-02 -.486E+02 -.205E+01 -.104E+02 0.510E+02 0.829E+00 0.103E+02 -.239E+01 0.122E+01 0.152E+00 -.566E-02 -.552E-03 -.117E-02 0.486E+02 -.205E+01 0.104E+02 -.510E+02 0.829E+00 -.103E+02 0.239E+01 0.122E+01 -.152E+00 0.566E-02 -.552E-03 0.117E-02 0.128E+02 -.685E-05 -.541E+02 -.132E+02 -.490E-11 0.544E+02 0.405E+00 0.000E+00 -.207E+00 -.348E-02 0.213E-06 0.309E-02 -.128E+02 0.685E-05 0.541E+02 0.132E+02 -.583E-12 -.544E+02 -.405E+00 0.000E+00 0.207E+00 0.348E-02 -.213E-06 -.309E-02 0.321E+02 -.172E-05 0.734E+02 -.327E+02 -.782E-11 -.740E+02 0.600E+00 0.000E+00 0.575E+00 -.625E-02 0.190E-06 0.511E-03 -.321E+02 0.172E-05 -.734E+02 0.327E+02 0.690E-11 0.740E+02 -.600E+00 0.000E+00 -.575E+00 0.625E-02 -.190E-06 -.511E-03 0.190E+02 -.783E+02 0.294E+02 -.192E+02 0.785E+02 -.298E+02 0.292E+00 -.132E+00 0.316E+00 -.102E-02 -.665E-03 -.595E-03 -.190E+02 -.783E+02 -.294E+02 0.192E+02 0.785E+02 0.298E+02 -.292E+00 -.132E+00 -.316E+00 0.102E-02 -.664E-03 0.595E-03 -.190E+02 0.783E+02 -.294E+02 0.192E+02 -.785E+02 0.298E+02 -.292E+00 0.132E+00 -.316E+00 0.102E-02 0.665E-03 0.595E-03 0.190E+02 0.783E+02 0.294E+02 -.192E+02 -.785E+02 -.298E+02 0.292E+00 0.132E+00 0.316E+00 -.102E-02 0.664E-03 -.595E-03 0.252E+02 -.217E+03 0.964E+02 -.352E+02 0.253E+03 -.116E+03 0.101E+02 -.357E+02 0.196E+02 -.463E-02 0.130E-02 -.334E-02 -.252E+02 -.217E+03 -.964E+02 0.352E+02 0.253E+03 0.116E+03 -.101E+02 -.357E+02 -.196E+02 0.463E-02 0.130E-02 0.334E-02 -.252E+02 0.217E+03 -.964E+02 0.352E+02 -.253E+03 0.116E+03 -.101E+02 0.357E+02 -.196E+02 0.463E-02 -.130E-02 0.334E-02 0.252E+02 0.217E+03 0.964E+02 -.352E+02 -.253E+03 -.116E+03 0.101E+02 0.357E+02 0.196E+02 -.463E-02 -.130E-02 -.334E-02 0.658E+01 0.225E+03 0.113E+03 -.152E+02 -.261E+03 -.135E+03 0.863E+01 0.362E+02 0.219E+02 -.305E-02 -.194E-02 0.172E-02 -.658E+01 0.225E+03 -.113E+03 0.152E+02 -.261E+03 0.135E+03 -.863E+01 0.362E+02 -.219E+02 0.305E-02 -.194E-02 -.172E-02 -.658E+01 -.225E+03 -.113E+03 0.152E+02 0.261E+03 0.135E+03 -.863E+01 -.362E+02 -.219E+02 0.305E-02 0.194E-02 -.172E-02 0.658E+01 -.225E+03 0.113E+03 -.152E+02 0.261E+03 -.135E+03 0.863E+01 -.362E+02 0.219E+02 -.305E-02 0.194E-02 0.172E-02 0.354E+02 0.437E+01 -.234E+03 -.497E+02 -.529E+01 0.276E+03 0.144E+02 0.910E+00 -.416E+02 -.161E-02 -.270E-02 -.271E-02 -.354E+02 0.437E+01 0.234E+03 0.497E+02 -.529E+01 -.276E+03 -.144E+02 0.910E+00 0.416E+02 0.161E-02 -.270E-02 0.271E-02 -.354E+02 -.437E+01 0.234E+03 0.497E+02 0.529E+01 -.276E+03 -.144E+02 -.910E+00 0.416E+02 0.161E-02 0.270E-02 0.271E-02 0.354E+02 -.437E+01 -.234E+03 -.497E+02 0.529E+01 0.276E+03 0.144E+02 -.910E+00 -.416E+02 -.161E-02 0.270E-02 -.271E-02 -.117E+02 -.201E+03 0.106E+03 0.322E+01 0.235E+03 -.124E+03 0.850E+01 -.339E+02 0.177E+02 -.233E-02 -.243E-02 0.351E-03 0.117E+02 -.201E+03 -.106E+03 -.322E+01 0.235E+03 0.124E+03 -.850E+01 -.339E+02 -.177E+02 0.233E-02 -.243E-02 -.351E-03 0.117E+02 0.201E+03 -.106E+03 -.322E+01 -.235E+03 0.124E+03 -.850E+01 0.339E+02 -.177E+02 0.233E-02 0.243E-02 -.351E-03 -.117E+02 0.201E+03 0.106E+03 0.322E+01 -.235E+03 -.124E+03 0.850E+01 0.339E+02 0.177E+02 -.233E-02 0.243E-02 0.351E-03 0.142E+02 0.195E+03 0.108E+03 -.249E+02 -.227E+03 -.125E+03 0.108E+02 0.324E+02 0.176E+02 -.465E-02 -.288E-02 -.277E-02 -.142E+02 0.195E+03 -.108E+03 0.249E+02 -.227E+03 0.125E+03 -.108E+02 0.324E+02 -.176E+02 0.465E-02 -.288E-02 0.277E-02 -.142E+02 -.195E+03 -.108E+03 0.249E+02 0.227E+03 0.125E+03 -.108E+02 -.324E+02 -.176E+02 0.465E-02 0.288E-02 0.277E-02 0.142E+02 -.195E+03 0.108E+03 -.249E+02 0.227E+03 -.125E+03 0.108E+02 -.324E+02 0.176E+02 -.465E-02 0.288E-02 -.277E-02 0.286E+02 -.233E+01 -.219E+03 -.411E+02 0.312E+01 0.258E+03 0.125E+02 -.765E+00 -.388E+02 -.516E-02 -.112E-02 0.362E-02 -.286E+02 -.233E+01 0.219E+03 0.411E+02 0.312E+01 -.258E+03 -.125E+02 -.765E+00 0.388E+02 0.516E-02 -.112E-02 -.362E-02 -.286E+02 0.233E+01 0.219E+03 0.411E+02 -.312E+01 -.258E+03 -.125E+02 0.765E+00 0.388E+02 0.516E-02 0.112E-02 -.362E-02 0.286E+02 0.233E+01 -.219E+03 -.411E+02 -.312E+01 0.258E+03 0.125E+02 0.765E+00 -.388E+02 -.516E-02 0.112E-02 0.362E-02 -.246E+03 -.491E+02 -.112E+02 0.286E+03 0.556E+02 0.152E+02 -.404E+02 -.653E+01 -.396E+01 -.175E-02 -.148E-02 0.151E-03 0.246E+03 -.491E+02 0.112E+02 -.286E+03 0.556E+02 -.152E+02 0.404E+02 -.653E+01 0.396E+01 0.176E-02 -.148E-02 -.151E-03 0.246E+03 0.491E+02 0.112E+02 -.286E+03 -.556E+02 -.152E+02 0.404E+02 0.653E+01 0.396E+01 0.175E-02 0.148E-02 -.151E-03 -.246E+03 0.491E+02 -.112E+02 0.286E+03 -.556E+02 0.152E+02 -.404E+02 0.653E+01 -.396E+01 -.176E-02 0.148E-02 0.151E-03 -.272E+03 0.179E+02 -.108E+01 0.319E+03 -.194E+02 0.192E+01 -.470E+02 0.143E+01 -.870E+00 0.808E-04 -.424E-03 -.422E-03 0.272E+03 0.179E+02 0.108E+01 -.319E+03 -.194E+02 -.192E+01 0.470E+02 0.143E+01 0.870E+00 -.804E-04 -.425E-03 0.422E-03 0.272E+03 -.179E+02 0.108E+01 -.319E+03 0.194E+02 -.192E+01 0.470E+02 -.143E+01 0.870E+00 -.808E-04 0.424E-03 0.422E-03 -.272E+03 -.179E+02 -.108E+01 0.319E+03 0.194E+02 0.192E+01 -.470E+02 -.143E+01 -.870E+00 0.804E-04 0.425E-03 -.422E-03 -.779E+01 -.345E-05 -.116E+03 -.611E+01 -.529E-11 0.829E+02 0.139E+02 0.000E+00 0.327E+02 -.369E-02 0.345E-07 0.193E-02 0.779E+01 0.345E-05 0.116E+03 0.611E+01 -.880E-11 -.829E+02 -.139E+02 0.000E+00 -.327E+02 0.369E-02 -.345E-07 -.193E-02 -.608E-01 0.235E-05 -.106E+03 -.400E+01 -.235E-11 0.725E+02 0.405E+01 0.000E+00 0.331E+02 -.116E-02 -.144E-07 -.102E-02 0.608E-01 -.235E-05 0.106E+03 0.400E+01 -.142E-13 -.725E+02 -.405E+01 0.000E+00 -.331E+02 0.116E-02 0.144E-07 0.102E-02 0.226E+02 0.522E+02 -.576E+00 -.281E+02 -.198E+02 -.869E+01 0.551E+01 -.324E+02 0.928E+01 -.224E-02 -.437E-03 -.643E-03 -.226E+02 0.522E+02 0.576E+00 0.281E+02 -.198E+02 0.869E+01 -.551E+01 -.324E+02 -.928E+01 0.224E-02 -.437E-03 0.643E-03 -.226E+02 -.522E+02 0.576E+00 0.281E+02 0.198E+02 0.869E+01 -.551E+01 0.324E+02 -.928E+01 0.224E-02 0.437E-03 0.643E-03 0.226E+02 -.522E+02 -.576E+00 -.281E+02 0.198E+02 -.869E+01 0.551E+01 0.324E+02 0.928E+01 -.224E-02 0.437E-03 -.643E-03 0.194E+02 -.107E+03 0.145E+03 -.554E+02 0.101E+03 -.162E+03 0.360E+02 0.626E+01 0.172E+02 -.142E-02 -.210E-02 0.292E-03 -.194E+02 -.107E+03 -.145E+03 0.554E+02 0.101E+03 0.162E+03 -.360E+02 0.626E+01 -.172E+02 0.142E-02 -.210E-02 -.292E-03 -.194E+02 0.107E+03 -.145E+03 0.554E+02 -.101E+03 0.162E+03 -.360E+02 -.626E+01 -.172E+02 0.142E-02 0.210E-02 -.292E-03 0.194E+02 0.107E+03 0.145E+03 -.554E+02 -.101E+03 -.162E+03 0.360E+02 -.626E+01 0.172E+02 -.142E-02 0.210E-02 0.292E-03 0.235E+02 0.113E+03 0.876E+02 -.607E+02 -.101E+03 -.868E+02 0.372E+02 -.113E+02 -.827E+00 -.144E-02 -.263E-02 -.182E-02 -.235E+02 0.113E+03 -.876E+02 0.607E+02 -.101E+03 0.868E+02 -.372E+02 -.113E+02 0.827E+00 0.144E-02 -.263E-02 0.182E-02 -.235E+02 -.113E+03 -.876E+02 0.607E+02 0.101E+03 0.868E+02 -.372E+02 0.113E+02 0.827E+00 0.144E-02 0.263E-02 0.182E-02 0.235E+02 -.113E+03 0.876E+02 -.607E+02 0.101E+03 -.868E+02 0.372E+02 0.113E+02 -.827E+00 -.144E-02 0.263E-02 -.182E-02 -.186E+02 0.340E+02 -.284E+02 0.397E+02 -.119E+02 0.411E+02 -.211E+02 -.221E+02 -.127E+02 -.233E-02 -.377E-03 0.119E-02 0.186E+02 0.340E+02 0.284E+02 -.397E+02 -.119E+02 -.411E+02 0.211E+02 -.221E+02 0.127E+02 0.233E-02 -.377E-03 -.119E-02 0.186E+02 -.340E+02 0.284E+02 -.397E+02 0.119E+02 -.411E+02 0.211E+02 0.221E+02 0.127E+02 0.233E-02 0.377E-03 -.119E-02 -.186E+02 -.340E+02 -.284E+02 0.397E+02 0.119E+02 0.411E+02 -.211E+02 0.221E+02 -.127E+02 -.233E-02 0.377E-03 0.119E-02 0.347E+02 -.381E-05 -.489E+02 -.630E+02 -.818E-12 0.262E+02 0.282E+02 0.000E+00 0.226E+02 -.150E-02 -.113E-06 -.144E-02 -.347E+02 0.381E-05 0.489E+02 0.630E+02 0.613E-12 -.262E+02 -.282E+02 0.000E+00 -.226E+02 0.150E-02 0.113E-06 0.144E-02 -.724E+02 -.476E-05 -.364E+02 0.803E+02 0.221E-12 0.379E+02 -.788E+01 0.000E+00 -.147E+01 -.713E-03 -.202E-07 0.347E-03 0.724E+02 0.476E-05 0.364E+02 -.803E+02 -.536E-12 -.379E+02 0.788E+01 0.000E+00 0.147E+01 0.713E-03 0.202E-07 -.347E-03 0.321E+02 -.465E-06 -.915E+02 -.362E+02 -.290E-12 0.990E+02 0.406E+01 0.000E+00 -.744E+01 -.465E-03 -.784E-08 0.583E-03 -.321E+02 0.465E-06 0.915E+02 0.362E+02 -.719E-12 -.990E+02 -.406E+01 0.000E+00 0.744E+01 0.465E-03 0.784E-08 -.583E-03 -.531E+02 0.256E-05 -.386E+02 0.598E+02 -.256E-12 0.415E+02 -.675E+01 0.000E+00 -.288E+01 -.312E-03 -.254E-07 -.920E-04 0.531E+02 -.256E-05 0.386E+02 -.598E+02 -.145E-12 -.415E+02 0.675E+01 0.000E+00 0.288E+01 0.312E-03 0.254E-07 0.920E-04 0.484E+02 0.791E-06 -.884E+02 -.536E+02 -.578E-12 0.951E+02 0.521E+01 -.847E-21 -.663E+01 -.170E-03 0.149E-07 0.430E-05 -.484E+02 -.791E-06 0.884E+02 0.536E+02 0.170E-12 -.951E+02 -.521E+01 0.847E-21 0.663E+01 0.170E-03 -.149E-07 -.430E-05 -.365E+02 0.277E+02 -.475E+02 0.410E+02 -.297E+02 0.526E+02 -.444E+01 0.198E+01 -.506E+01 -.253E-03 -.488E-05 -.183E-03 0.365E+02 0.277E+02 0.475E+02 -.410E+02 -.297E+02 -.526E+02 0.444E+01 0.198E+01 0.506E+01 0.253E-03 -.491E-05 0.183E-03 0.365E+02 -.277E+02 0.475E+02 -.410E+02 0.297E+02 -.526E+02 0.444E+01 -.198E+01 0.506E+01 0.253E-03 0.488E-05 0.183E-03 -.365E+02 -.277E+02 -.475E+02 0.410E+02 0.297E+02 0.526E+02 -.444E+01 -.198E+01 -.506E+01 -.253E-03 0.491E-05 -.183E-03 0.400E+02 0.655E+02 0.202E+02 -.441E+02 -.716E+02 -.221E+02 0.412E+01 0.611E+01 0.194E+01 -.823E-03 -.370E-03 -.198E-03 -.400E+02 0.655E+02 -.202E+02 0.441E+02 -.716E+02 0.221E+02 -.412E+01 0.611E+01 -.194E+01 0.823E-03 -.370E-03 0.197E-03 -.400E+02 -.655E+02 -.202E+02 0.441E+02 0.716E+02 0.221E+02 -.412E+01 -.611E+01 -.194E+01 0.823E-03 0.370E-03 0.198E-03 0.400E+02 -.655E+02 0.202E+02 -.441E+02 0.716E+02 -.221E+02 0.412E+01 -.611E+01 0.194E+01 -.823E-03 0.370E-03 -.197E-03 -.618E+02 -.176E+02 0.471E+02 0.688E+02 0.172E+02 -.509E+02 -.690E+01 0.476E+00 0.378E+01 -.256E-03 -.410E-03 -.180E-03 0.618E+02 -.176E+02 -.471E+02 -.688E+02 0.172E+02 0.509E+02 0.690E+01 0.476E+00 -.378E+01 0.256E-03 -.410E-03 0.180E-03 0.618E+02 0.176E+02 -.471E+02 -.688E+02 -.172E+02 0.509E+02 0.690E+01 -.476E+00 -.378E+01 0.256E-03 0.410E-03 0.180E-03 -.618E+02 0.176E+02 0.471E+02 0.688E+02 -.172E+02 -.509E+02 -.690E+01 -.476E+00 0.378E+01 -.256E-03 0.410E-03 -.180E-03 -.216E+02 -.459E+02 -.243E+02 0.231E+02 0.495E+02 0.311E+02 -.155E+01 -.358E+01 -.681E+01 -.170E-03 -.195E-03 0.304E-03 0.216E+02 -.459E+02 0.243E+02 -.231E+02 0.495E+02 -.311E+02 0.155E+01 -.358E+01 0.681E+01 0.170E-03 -.195E-03 -.304E-03 0.216E+02 0.459E+02 0.243E+02 -.231E+02 -.495E+02 -.311E+02 0.155E+01 0.358E+01 0.681E+01 0.170E-03 0.195E-03 -.304E-03 -.216E+02 0.459E+02 -.243E+02 0.231E+02 -.495E+02 0.311E+02 -.155E+01 0.358E+01 -.681E+01 -.170E-03 0.195E-03 0.304E-03 -.482E+02 0.232E+02 0.647E+02 0.532E+02 -.228E+02 -.713E+02 -.500E+01 -.462E+00 0.669E+01 -.524E-03 -.479E-03 -.105E-03 0.482E+02 0.232E+02 -.647E+02 -.532E+02 -.228E+02 0.713E+02 0.500E+01 -.462E+00 -.669E+01 0.524E-03 -.479E-03 0.105E-03 0.482E+02 -.232E+02 -.647E+02 -.532E+02 0.228E+02 0.713E+02 0.500E+01 0.462E+00 -.669E+01 0.524E-03 0.479E-03 0.105E-03 -.482E+02 -.232E+02 0.647E+02 0.532E+02 0.228E+02 -.713E+02 -.500E+01 0.462E+00 0.669E+01 -.524E-03 0.479E-03 -.105E-03 -.367E+02 0.552E+02 -.238E+02 0.402E+02 -.597E+02 0.295E+02 -.343E+01 0.457E+01 -.580E+01 -.501E-03 -.168E-03 -.348E-03 0.367E+02 0.552E+02 0.238E+02 -.402E+02 -.597E+02 -.295E+02 0.343E+01 0.457E+01 0.580E+01 0.501E-03 -.168E-03 0.348E-03 0.367E+02 -.552E+02 0.238E+02 -.402E+02 0.597E+02 -.295E+02 0.343E+01 -.457E+01 0.580E+01 0.501E-03 0.168E-03 0.348E-03 -.367E+02 -.552E+02 -.238E+02 0.402E+02 0.597E+02 0.295E+02 -.343E+01 -.457E+01 -.580E+01 -.501E-03 0.168E-03 -.348E-03 -.296E+01 0.799E+02 -.313E+01 0.368E+01 -.876E+02 0.254E+01 -.758E+00 0.765E+01 0.576E+00 -.509E-03 0.114E-03 0.261E-03 0.296E+01 0.799E+02 0.313E+01 -.368E+01 -.876E+02 -.254E+01 0.758E+00 0.765E+01 -.576E+00 0.509E-03 0.114E-03 -.261E-03 0.296E+01 -.799E+02 0.313E+01 -.368E+01 0.876E+02 -.254E+01 0.758E+00 -.765E+01 -.576E+00 0.509E-03 -.114E-03 -.261E-03 -.296E+01 -.799E+02 -.313E+01 0.368E+01 0.876E+02 0.254E+01 -.758E+00 -.765E+01 0.576E+00 -.509E-03 -.114E-03 0.261E-03 0.453E+02 -.101E+02 0.209E+02 -.521E+02 0.118E+02 -.247E+02 0.673E+01 -.174E+01 0.377E+01 -.713E-03 -.236E-03 0.106E-03 -.453E+02 -.101E+02 -.209E+02 0.521E+02 0.118E+02 0.247E+02 -.673E+01 -.174E+01 -.377E+01 0.713E-03 -.236E-03 -.106E-03 -.453E+02 0.101E+02 -.209E+02 0.521E+02 -.118E+02 0.247E+02 -.673E+01 0.174E+01 -.377E+01 0.713E-03 0.236E-03 -.106E-03 0.453E+02 0.101E+02 0.209E+02 -.521E+02 -.118E+02 -.247E+02 0.673E+01 0.174E+01 0.377E+01 -.713E-03 0.236E-03 0.106E-03 -.590E+02 -.467E-05 0.161E+02 0.661E+02 -.418E-13 -.186E+02 -.704E+01 0.000E+00 0.246E+01 -.758E-04 -.248E-07 -.110E-03 0.590E+02 0.467E-05 -.161E+02 -.661E+02 0.106E-12 0.186E+02 0.704E+01 0.000E+00 -.246E+01 0.758E-04 0.248E-07 0.110E-03 0.133E+02 -.851E-06 -.789E+02 -.137E+02 0.898E-12 0.870E+02 0.413E+00 0.000E+00 -.810E+01 -.249E-03 -.318E-07 0.974E-04 -.133E+02 0.851E-06 0.789E+02 0.137E+02 0.654E-12 -.870E+02 -.413E+00 0.000E+00 0.810E+01 0.249E-03 0.318E-07 -.974E-04 ----------------------------------------------------------------------------------------------- -.822E-11 -.936E-10 0.288E-09 -.190E-12 0.103E-12 -.853E-13 0.151E-13 -.178E-14 0.355E-14 0.190E-10 0.246E-10 -.131E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37888 0.00000 3.90402 -0.000190 -0.000000 -0.004364 5.49606 0.00000 5.42043 0.000190 -0.000000 0.004364 2.96993 0.00000 8.74577 0.001714 -0.000000 0.005782 15.90501 0.00000 0.57868 -0.001714 -0.000000 -0.005782 22.86430 4.95655 7.81884 0.000677 -0.006364 -0.001742 15.74904 4.95655 1.39901 -0.000677 -0.006364 0.001742 5.87984 3.03889 1.45231 -0.000677 0.006364 0.001742 12.99510 3.03889 7.87214 0.000677 0.006364 -0.001742 9.43747 0.00000 4.66222 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.50287 3.99772 4.68887 -0.000000 -0.000000 -0.000000 14.37207 3.99772 4.63557 -0.000000 -0.000000 -0.000000 19.55578 4.00395 2.21055 0.001401 0.007087 -0.011899 19.05756 4.00395 7.00730 -0.001401 0.007087 0.011899 9.18836 3.99149 7.06060 -0.001401 -0.007087 0.011899 9.68658 3.99149 2.26385 0.001401 -0.007087 -0.011899 21.19544 5.27906 4.75768 0.018487 0.007845 -0.009378 17.41790 5.27906 4.46016 -0.018487 0.007845 0.009378 7.54870 2.71639 4.51346 -0.018487 -0.007845 0.009378 11.32624 2.71639 4.81098 0.018487 -0.007845 -0.009378 16.94612 2.72798 9.22573 -0.028322 -0.003331 -0.003684 21.66722 2.72798 -0.00789 0.028322 -0.003331 0.003684 11.79802 5.26746 0.04541 0.028322 0.003331 0.003684 7.07692 5.26746 9.27903 -0.028322 0.003331 -0.003684 3.87440 0.00000 2.53191 -0.003163 -0.000000 0.008580 15.00054 0.00000 6.79254 0.003163 -0.000000 -0.008580 2.23611 0.00000 5.69603 -0.002588 -0.000000 0.009366 16.63883 0.00000 3.62842 0.002588 -0.000000 -0.009366 23.23807 6.21229 1.16848 0.000610 0.000180 -0.007157 15.37528 6.21229 8.04936 -0.000610 0.000180 0.007157 5.50607 1.78316 8.10266 -0.000610 -0.000180 0.007157 13.36886 1.78316 1.22178 0.000610 -0.000180 -0.007157 20.33528 3.85531 8.57410 -0.001686 -0.004292 0.000204 18.27806 3.85531 0.64375 0.001686 -0.004292 -0.000204 8.40886 4.14014 0.69705 0.001686 0.004292 -0.000204 10.46608 4.14014 8.62740 -0.001686 0.004292 0.000204 20.78751 4.15294 3.88684 -0.008847 -0.008227 -0.001077 17.82583 4.15294 5.33101 0.008847 -0.008227 0.001077 7.95663 3.84250 5.38431 0.008847 0.008227 0.001077 10.91831 3.84250 3.94014 -0.008847 0.008227 -0.001077 20.61475 5.11712 6.10286 -0.015417 0.002317 0.002928 17.99859 5.11712 3.11499 0.015417 0.002317 -0.002928 8.12939 2.87832 3.16829 0.015417 -0.002317 -0.002928 10.74555 2.87832 6.15615 -0.015417 -0.002317 0.002928 20.75090 6.57657 4.14141 0.003889 0.001902 0.011889 17.86244 6.57657 5.07643 -0.003889 0.001902 -0.011889 7.99324 1.41887 5.12973 -0.003889 -0.001902 -0.011889 10.88170 1.41887 4.19471 0.003889 -0.001902 0.011889 20.28650 1.43886 8.83697 0.005199 0.003115 0.004300 18.32684 1.43886 0.38088 -0.005199 0.003115 -0.004300 8.45764 6.55658 0.43418 -0.005199 -0.003115 -0.004300 10.41730 6.55658 8.89027 0.005199 -0.003115 0.004300 21.13336 2.91526 1.37464 0.003219 0.006448 -0.006606 17.47998 2.91526 7.84321 -0.003219 0.006448 0.006606 7.61078 5.08018 7.89651 -0.003219 -0.006448 0.006606 11.26416 5.08018 1.42794 0.003219 -0.006448 -0.006606 22.68161 5.35321 4.86249 -0.004389 0.002549 -0.009012 15.93173 5.35321 4.35536 0.004389 0.002549 0.009012 6.06253 2.64224 4.40866 0.004389 -0.002549 0.009012 12.81241 2.64224 4.91578 -0.004389 -0.002549 -0.009012 3.39956 2.67918 0.11505 -0.036644 0.001637 -0.002713 15.47538 2.67918 9.20939 0.036644 0.001637 0.002713 25.34458 5.31627 9.15609 0.036644 -0.001637 0.002713 13.26876 5.31627 0.06175 -0.036644 -0.001637 -0.002713 0.71244 0.00000 1.95487 -0.031578 -0.000000 -0.044698 18.16249 0.00000 7.36958 0.031578 -0.000000 0.044698 9.97291 0.00000 6.61989 -0.009978 -0.000000 -0.010756 8.90203 0.00000 2.70455 0.009978 -0.000000 0.010756 3.59976 2.75198 6.07687 -0.020540 -0.007189 -0.019857 15.27518 2.75198 3.24757 0.020540 -0.007189 0.019857 25.14438 5.24347 3.19427 0.020540 0.007189 0.019857 13.46896 5.24347 6.02357 -0.020540 0.007189 -0.019857 20.26205 5.81670 1.50948 -0.015006 -0.010367 0.010441 18.35129 5.81670 7.70837 0.015006 -0.010367 -0.010441 8.48209 2.17875 7.76166 0.015006 0.010367 -0.010441 10.39285 2.17875 1.56278 -0.015006 0.010367 0.010441 19.73969 2.24507 6.13433 -0.010881 0.017415 -0.009052 18.87365 2.24507 3.08352 0.010881 0.017415 0.009052 9.00445 5.75037 3.13682 0.010881 -0.017415 0.009052 9.87049 5.75037 6.18763 -0.010881 -0.017415 -0.009052 3.59256 2.98135 3.16748 0.002508 0.017753 0.010439 15.28238 2.98135 6.15697 -0.002508 0.017753 -0.010439 25.15158 5.01410 6.10367 -0.002508 -0.017753 -0.010439 13.46176 5.01410 3.11418 0.002508 -0.017753 0.010439 12.23259 0.00000 7.91131 -0.030511 -0.000000 -0.018807 6.64235 0.00000 1.41313 0.030511 -0.000000 0.018807 1.67563 0.00000 2.15155 0.018901 -0.000000 0.010931 17.19931 0.00000 7.17290 -0.018901 -0.000000 -0.010931 0.25800 0.00000 2.81311 -0.002003 -0.000000 0.031601 18.61694 0.00000 6.51133 0.002003 -0.000000 -0.031601 10.88649 0.00000 7.02475 0.024114 -0.000000 0.001209 7.98845 0.00000 2.29970 -0.024114 -0.000000 -0.001209 9.37635 0.00000 7.38679 -0.011171 -0.000000 0.005668 9.49859 0.00000 1.93766 0.011171 -0.000000 -0.005668 4.23122 2.44496 6.79774 0.002735 -0.004682 0.020019 14.64372 2.44496 2.52671 -0.002735 -0.004682 -0.020019 24.51292 5.55048 2.47341 -0.002735 0.004682 -0.020019 14.10042 5.55048 6.74444 0.002735 0.004682 0.020019 3.07675 1.94433 5.83300 0.014108 0.007283 0.002982 15.79819 1.94433 3.49145 -0.014108 0.007283 -0.002982 25.66739 6.05111 3.43815 -0.014108 -0.007283 -0.002982 12.94595 6.05111 5.77970 0.014108 -0.007283 0.002982 21.13820 5.75998 1.05698 0.006261 0.000324 -0.000747 17.47514 5.75998 8.16087 -0.006261 0.000324 0.000747 7.60594 2.23546 8.21417 -0.006261 -0.000324 0.000747 11.26900 2.23546 1.11028 0.006261 -0.000324 -0.000747 20.47827 6.26390 2.36427 -0.006320 0.004346 0.006099 18.13507 6.26390 6.85358 0.006320 0.004346 -0.006099 8.26587 1.73154 6.90688 0.006320 -0.004346 -0.006099 10.60907 1.73154 2.41757 -0.006320 -0.004346 0.006099 20.34294 2.29180 5.36835 -0.001409 0.006826 0.003931 18.27040 2.29180 3.84950 0.001409 0.006826 -0.003931 8.40120 5.70364 3.90280 0.001409 -0.006826 -0.003931 10.47374 5.70364 5.42165 -0.001409 -0.006826 0.003931 20.17648 1.69358 6.82017 0.019096 -0.009119 -0.010610 18.43686 1.69358 2.39767 -0.019096 -0.009119 0.010610 8.56766 6.30187 2.45097 -0.019096 0.009119 0.010610 10.30728 6.30187 6.87347 0.019096 0.009119 -0.010610 3.68200 1.99895 3.08738 -0.011043 -0.005209 -0.002158 15.19294 1.99895 6.23707 0.011043 -0.005209 0.002158 25.06214 5.99650 6.18377 0.011043 0.005209 0.002158 13.55120 5.99650 3.03408 -0.011043 0.005209 -0.002158 22.48754 3.18546 2.58724 0.010147 -0.006407 -0.002280 16.12580 3.18546 6.63060 -0.010147 -0.006407 0.002280 6.25660 4.80998 6.68390 -0.010147 0.006407 0.002280 12.61834 4.80998 2.64054 0.010147 0.006407 -0.002280 13.17914 0.00000 7.61170 0.022796 -0.000000 -0.002319 5.69579 0.00000 1.71274 -0.022796 -0.000000 0.002319 12.20972 0.00000 8.89295 0.006468 -0.000000 -0.007074 6.66522 0.00000 0.43149 -0.006468 -0.000000 0.007074 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2128354950 eV energy without entropy= -689.2128354950 energy(sigma->0) = -689.21283549 d Force = 0.2446662E-03[-0.785E-04, 0.568E-03] d Energy = 0.2513115E-03-0.665E-05 d Force =-0.4623288E+00[-0.464E+00,-0.461E+00] d Ewald =-0.3430046E+00-0.119E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.5318328E-04 (-0.1012515E-02) number of electron 559.9999942 magnetization augmentation part 35.1099559 magnetization free energy = -0.676497615312E+03 energy without entropy= -0.676497615312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1908102E-04 (-0.2373637E-04) number of electron 559.9999942 magnetization augmentation part 35.1103574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9491 0.9491 free energy = -0.676497634393E+03 energy without entropy= -0.676497634393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1635410E-05 (-0.4481729E-06) number of electron 559.9999942 magnetization augmentation part 35.1103574 magnetization free energy = -0.676497632758E+03 energy without entropy= -0.676497632758E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2612 2 -35.2612 3 -34.9029 4 -34.9029 5 -34.8106 6 -34.8106 7 -34.8106 8 -34.8106 9 -38.9065 10 -38.9454 11 -38.8355 12 -38.8355 13 -38.8369 14 -38.8369 15 -38.8369 16 -38.8369 17 -95.0209 18 -95.0208 19 -95.0209 20 -95.0208 21 -94.6917 22 -94.6917 23 -94.6917 24 -94.6917 25 -93.7534 26 -93.7534 27 -93.2070 28 -93.2070 29 -93.0880 30 -93.0880 31 -93.0880 32 -93.0880 33 -74.2751 34 -74.2751 35 -74.2751 36 -74.2751 37 -74.5447 38 -74.5448 39 -74.5447 40 -74.5448 41 -74.4978 42 -74.4978 43 -74.4978 44 -74.4978 45 -74.7006 46 -74.7006 47 -74.7006 48 -74.7006 49 -74.4108 50 -74.4108 51 -74.4108 52 -74.4108 53 -74.3615 54 -74.3614 55 -74.3615 56 -74.3614 57 -74.6016 58 -74.6016 59 -74.6016 60 -74.6016 61 -74.0255 62 -74.0255 63 -74.0255 64 -74.0255 65 -75.0182 66 -75.0182 67 -74.6842 68 -74.6842 69 -74.9278 70 -74.9278 71 -74.9278 72 -74.9278 73 -74.6978 74 -74.6978 75 -74.6978 76 -74.6978 77 -75.2503 78 -75.2503 79 -75.2503 80 -75.2503 81 -74.9339 82 -74.9339 83 -74.9339 84 -74.9339 85 -74.9149 86 -74.9149 87 -38.5261 88 -38.5261 89 -38.9395 90 -38.9395 91 -37.8336 92 -37.8336 93 -38.7641 94 -38.7641 95 -38.0613 96 -38.0613 97 -38.0613 98 -38.0613 99 -38.3936 100 -38.3937 101 -38.3936 102 -38.3937 103 -38.1075 104 -38.1076 105 -38.1075 106 -38.1076 107 -38.3127 108 -38.3128 109 -38.3127 110 -38.3128 111 -38.9391 112 -38.9391 113 -38.9391 114 -38.9391 115 -38.7531 116 -38.7530 117 -38.7531 118 -38.7530 119 -38.4300 120 -38.4300 121 -38.4300 122 -38.4300 123 -38.2367 124 -38.2367 125 -38.2367 126 -38.2367 127 -38.4200 128 -38.4200 129 -38.5533 130 -38.5533 E-fermi : -0.0431 XC(G=0): -8.6696 alpha+bet : -7.9195 Fermi energy: -0.0430902754 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9858 2.00000 2 -27.9858 2.00000 3 -27.6458 2.00000 4 -27.6458 2.00000 5 -27.5482 2.00000 6 -27.5481 2.00000 7 -27.5418 2.00000 8 -27.5417 2.00000 9 -23.4759 2.00000 10 -23.4664 2.00000 11 -23.4073 2.00000 12 -23.4041 2.00000 13 -23.1156 2.00000 14 -23.1100 2.00000 15 -23.0552 2.00000 16 -23.0504 2.00000 17 -20.0049 2.00000 18 -19.9713 2.00000 19 -19.9407 2.00000 20 -19.9017 2.00000 21 -19.7778 2.00000 22 -19.7553 2.00000 23 -19.7276 2.00000 24 -19.7257 2.00000 25 -19.6883 2.00000 26 -19.6619 2.00000 27 -19.6267 2.00000 28 -19.6243 2.00000 29 -19.5530 2.00000 30 -19.5420 2.00000 31 -19.5374 2.00000 32 -19.5364 2.00000 33 -19.5294 2.00000 34 -19.5023 2.00000 35 -19.4878 2.00000 36 -19.4782 2.00000 37 -19.3089 2.00000 38 -19.2770 2.00000 39 -19.2301 2.00000 40 -19.2299 2.00000 41 -19.2220 2.00000 42 -19.2135 2.00000 43 -19.1885 2.00000 44 -19.1881 2.00000 45 -19.1833 2.00000 46 -19.1781 2.00000 47 -19.1207 2.00000 48 -19.1081 2.00000 49 -19.0916 2.00000 50 -19.0551 2.00000 51 -18.9610 2.00000 52 -18.9264 2.00000 53 -18.9206 2.00000 54 -18.9176 2.00000 55 -18.8777 2.00000 56 -18.8634 2.00000 57 -18.8605 2.00000 58 -18.8598 2.00000 59 -18.8182 2.00000 60 -18.7985 2.00000 61 -18.7617 2.00000 62 -18.7387 2.00000 63 -13.4306 2.00000 64 -13.4291 2.00000 65 -12.8702 2.00000 66 -12.8648 2.00000 67 -12.7989 2.00000 68 -12.7961 2.00000 69 -12.7277 2.00000 70 -12.7254 2.00000 71 -11.4987 2.00000 72 -11.4986 2.00000 73 -11.4924 2.00000 74 -11.4901 2.00000 75 -11.4596 2.00000 76 -11.4596 2.00000 77 -11.1837 2.00000 78 -11.1788 2.00000 79 -11.1594 2.00000 80 -11.1541 2.00000 81 -11.1522 2.00000 82 -11.1490 2.00000 83 -11.1283 2.00000 84 -11.1234 2.00000 85 -11.0979 2.00000 86 -11.0940 2.00000 87 -11.0682 2.00000 88 -11.0643 2.00000 89 -11.0452 2.00000 90 -11.0408 2.00000 91 -11.0384 2.00000 92 -11.0383 2.00000 93 -11.0292 2.00000 94 -11.0273 2.00000 95 -9.4862 2.00000 96 -9.3109 2.00000 97 -9.2812 2.00000 98 -9.1058 2.00000 99 -9.0690 2.00000 100 -8.8283 2.00000 101 -8.8200 2.00000 102 -8.6715 2.00000 103 -8.0810 2.00000 104 -7.9223 2.00000 105 -7.8634 2.00000 106 -7.7066 2.00000 107 -7.7024 2.00000 108 -7.6688 2.00000 109 -7.6449 2.00000 110 -7.6110 2.00000 111 -7.5891 2.00000 112 -7.5235 2.00000 113 -7.4818 2.00000 114 -7.4519 2.00000 115 -7.4401 2.00000 116 -7.4365 2.00000 117 -7.4012 2.00000 118 -7.3413 2.00000 119 -7.3271 2.00000 120 -7.2967 2.00000 121 -7.2523 2.00000 122 -7.1814 2.00000 123 -7.1721 2.00000 124 -7.0614 2.00000 125 -7.0276 2.00000 126 -6.9678 2.00000 127 -6.9624 2.00000 128 -6.8566 2.00000 129 -6.7922 2.00000 130 -6.7452 2.00000 131 -6.6516 2.00000 132 -6.6501 2.00000 133 -6.6409 2.00000 134 -6.5966 2.00000 135 -6.5684 2.00000 136 -6.5258 2.00000 137 -6.3793 2.00000 138 -6.3739 2.00000 139 -6.3429 2.00000 140 -6.2420 2.00000 141 -6.2175 2.00000 142 -6.2035 2.00000 143 -6.0953 2.00000 144 -6.0853 2.00000 145 -5.9408 2.00000 146 -5.9404 2.00000 147 -5.7499 2.00000 148 -5.7074 2.00000 149 -5.3462 2.00000 150 -5.3068 2.00000 151 -5.1737 2.00000 152 -5.1523 2.00000 153 -4.9359 2.00000 154 -4.8555 2.00000 155 -4.8542 2.00000 156 -4.8465 2.00000 157 -4.7714 2.00000 158 -4.6737 2.00000 159 -4.6125 2.00000 160 -4.5827 2.00000 161 -4.5729 2.00000 162 -4.5110 2.00000 163 -4.4422 2.00000 164 -4.4167 2.00000 165 -4.3340 2.00000 166 -4.2957 2.00000 167 -4.1378 2.00000 168 -4.1256 2.00000 169 -3.8228 2.00000 170 -3.7529 2.00000 171 -3.7404 2.00000 172 -3.7048 2.00000 173 -3.6532 2.00000 174 -3.6111 2.00000 175 -3.5409 2.00000 176 -3.5030 2.00000 177 -3.4790 2.00000 178 -3.4571 2.00000 179 -3.4232 2.00000 180 -3.3653 2.00000 181 -3.2795 2.00000 182 -3.2670 2.00000 183 -3.2505 2.00000 184 -3.2356 2.00000 185 -3.2135 2.00000 186 -3.1891 2.00000 187 -3.1863 2.00000 188 -3.1470 2.00000 189 -3.1365 2.00000 190 -3.1040 2.00000 191 -3.0725 2.00000 192 -2.9977 2.00000 193 -2.9834 2.00000 194 -2.9763 2.00000 195 -2.9113 2.00000 196 -2.8659 2.00000 197 -2.8337 2.00000 198 -2.8311 2.00000 199 -2.8245 2.00000 200 -2.7577 2.00000 201 -2.7472 2.00000 202 -2.6914 2.00000 203 -2.5845 2.00000 204 -2.5727 2.00000 205 -2.5587 2.00000 206 -2.5293 2.00000 207 -2.5246 2.00000 208 -2.5034 2.00000 209 -2.4038 2.00000 210 -2.3844 2.00000 211 -2.3245 2.00000 212 -2.2877 2.00000 213 -2.2694 2.00000 214 -2.2436 2.00000 215 -2.2274 2.00000 216 -2.2191 2.00000 217 -2.1567 2.00000 218 -2.1269 2.00000 219 -2.0815 2.00000 220 -2.0098 2.00000 221 -1.9664 2.00000 222 -1.9519 2.00000 223 -1.9090 2.00000 224 -1.7670 2.00000 225 -1.7667 2.00000 226 -1.7547 2.00000 227 -1.7370 2.00000 228 -1.6960 2.00000 229 -1.5861 2.00000 230 -1.5741 2.00000 231 -1.5487 2.00000 232 -1.5382 2.00000 233 -1.5036 2.00000 234 -1.4912 2.00000 235 -1.4078 2.00000 236 -1.3844 2.00000 237 -1.3333 2.00000 238 -1.2810 2.00000 239 -1.2629 2.00000 240 -1.2324 2.00000 241 -1.2180 2.00000 242 -1.1967 2.00000 243 -1.1926 2.00000 244 -1.1888 2.00000 245 -1.1451 2.00000 246 -1.0989 2.00000 247 -1.0876 2.00000 248 -1.0633 2.00000 249 -1.0573 2.00000 250 -1.0496 2.00000 251 -1.0439 2.00000 252 -0.9737 2.00000 253 -0.9725 2.00000 254 -0.9603 2.00000 255 -0.9511 2.00000 256 -0.9192 2.00000 257 -0.9106 2.00000 258 -0.8844 2.00000 259 -0.8786 2.00000 260 -0.8692 2.00000 261 -0.8532 2.00000 262 -0.8524 2.00000 263 -0.8402 2.00000 264 -0.8268 2.00000 265 -0.8119 2.00000 266 -0.8067 2.00000 267 -0.7446 2.00000 268 -0.7361 2.00000 269 -0.7137 2.00000 270 -0.7071 2.00000 271 -0.6634 2.00000 272 -0.6493 2.00000 273 -0.6467 2.00000 274 -0.6374 2.00000 275 -0.5705 2.00000 276 -0.5535 2.00000 277 -0.5433 2.00000 278 -0.5419 2.00000 279 -0.3609 2.00000 280 -0.3473 2.00000 281 4.6581 0.00000 282 5.7901 0.00000 283 6.0115 0.00000 284 6.2891 0.00000 285 6.4085 0.00000 286 6.5988 0.00000 287 6.6395 0.00000 288 6.7256 0.00000 289 6.8731 0.00000 290 6.9331 0.00000 291 7.0739 0.00000 292 7.1419 0.00000 293 7.1447 0.00000 294 7.2174 0.00000 295 7.3188 0.00000 296 7.3277 0.00000 297 7.3737 0.00000 298 7.4309 0.00000 299 7.6041 0.00000 300 7.6599 0.00000 301 7.6723 0.00000 302 7.6970 0.00000 303 7.7754 0.00000 304 7.7779 0.00000 305 7.7791 0.00000 306 7.8095 0.00000 307 7.8332 0.00000 308 7.9143 0.00000 309 7.9385 0.00000 310 8.0028 0.00000 311 8.0060 0.00000 312 8.0306 0.00000 313 8.0489 0.00000 314 8.0965 0.00000 315 8.1431 0.00000 316 8.1537 0.00000 317 8.1586 0.00000 318 8.1720 0.00000 319 8.2104 0.00000 320 8.2737 0.00000 321 8.2743 0.00000 322 8.2750 0.00000 323 8.3304 0.00000 324 8.4282 0.00000 325 8.4306 0.00000 326 8.4336 0.00000 327 8.4784 0.00000 328 8.4986 0.00000 329 8.5305 0.00000 330 8.6171 0.00000 331 8.6660 0.00000 332 8.6721 0.00000 333 8.6872 0.00000 334 8.6929 0.00000 335 8.7378 0.00000 336 8.7669 0.00000 337 8.7964 0.00000 338 8.7982 0.00000 339 8.9264 0.00000 340 8.9308 0.00000 341 8.9318 0.00000 342 8.9602 0.00000 343 8.9963 0.00000 344 9.0082 0.00000 345 9.0316 0.00000 346 9.0474 0.00000 347 9.1216 0.00000 348 9.1600 0.00000 349 9.1796 0.00000 350 9.2066 0.00000 351 9.2305 0.00000 352 9.2603 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9858 2.00000 2 -27.9858 2.00000 3 -27.6458 2.00000 4 -27.6458 2.00000 5 -27.5482 2.00000 6 -27.5481 2.00000 7 -27.5418 2.00000 8 -27.5418 2.00000 9 -23.4751 2.00000 10 -23.4673 2.00000 11 -23.4081 2.00000 12 -23.4033 2.00000 13 -23.1161 2.00000 14 -23.1095 2.00000 15 -23.0546 2.00000 16 -23.0510 2.00000 17 -20.0047 2.00000 18 -19.9716 2.00000 19 -19.9402 2.00000 20 -19.9025 2.00000 21 -19.7754 2.00000 22 -19.7545 2.00000 23 -19.7292 2.00000 24 -19.7268 2.00000 25 -19.6885 2.00000 26 -19.6606 2.00000 27 -19.6273 2.00000 28 -19.6264 2.00000 29 -19.5525 2.00000 30 -19.5445 2.00000 31 -19.5398 2.00000 32 -19.5334 2.00000 33 -19.5264 2.00000 34 -19.5039 2.00000 35 -19.4826 2.00000 36 -19.4819 2.00000 37 -19.3061 2.00000 38 -19.2795 2.00000 39 -19.2343 2.00000 40 -19.2265 2.00000 41 -19.2228 2.00000 42 -19.2153 2.00000 43 -19.1927 2.00000 44 -19.1863 2.00000 45 -19.1811 2.00000 46 -19.1766 2.00000 47 -19.1148 2.00000 48 -19.1142 2.00000 49 -19.0840 2.00000 50 -19.0610 2.00000 51 -18.9606 2.00000 52 -18.9264 2.00000 53 -18.9214 2.00000 54 -18.9178 2.00000 55 -18.8782 2.00000 56 -18.8625 2.00000 57 -18.8607 2.00000 58 -18.8592 2.00000 59 -18.8181 2.00000 60 -18.7985 2.00000 61 -18.7619 2.00000 62 -18.7388 2.00000 63 -13.4298 2.00000 64 -13.4298 2.00000 65 -12.8679 2.00000 66 -12.8673 2.00000 67 -12.7978 2.00000 68 -12.7973 2.00000 69 -12.7266 2.00000 70 -12.7261 2.00000 71 -11.4990 2.00000 72 -11.4986 2.00000 73 -11.4917 2.00000 74 -11.4908 2.00000 75 -11.4597 2.00000 76 -11.4595 2.00000 77 -11.1816 2.00000 78 -11.1814 2.00000 79 -11.1592 2.00000 80 -11.1590 2.00000 81 -11.1477 2.00000 82 -11.1475 2.00000 83 -11.1270 2.00000 84 -11.1268 2.00000 85 -11.0955 2.00000 86 -11.0955 2.00000 87 -11.0662 2.00000 88 -11.0662 2.00000 89 -11.0434 2.00000 90 -11.0430 2.00000 91 -11.0386 2.00000 92 -11.0384 2.00000 93 -11.0281 2.00000 94 -11.0281 2.00000 95 -9.4771 2.00000 96 -9.3332 2.00000 97 -9.2672 2.00000 98 -9.1371 2.00000 99 -9.0130 2.00000 100 -8.8804 2.00000 101 -8.7916 2.00000 102 -8.6751 2.00000 103 -8.0682 2.00000 104 -7.9470 2.00000 105 -7.8652 2.00000 106 -7.7053 2.00000 107 -7.6873 2.00000 108 -7.6656 2.00000 109 -7.6388 2.00000 110 -7.6322 2.00000 111 -7.5603 2.00000 112 -7.5478 2.00000 113 -7.4813 2.00000 114 -7.4384 2.00000 115 -7.4308 2.00000 116 -7.4235 2.00000 117 -7.3823 2.00000 118 -7.3752 2.00000 119 -7.3153 2.00000 120 -7.3056 2.00000 121 -7.2396 2.00000 122 -7.1888 2.00000 123 -7.1546 2.00000 124 -7.0836 2.00000 125 -7.0172 2.00000 126 -6.9960 2.00000 127 -6.9690 2.00000 128 -6.9282 2.00000 129 -6.7423 2.00000 130 -6.7174 2.00000 131 -6.6837 2.00000 132 -6.6483 2.00000 133 -6.6139 2.00000 134 -6.5759 2.00000 135 -6.5589 2.00000 136 -6.5245 2.00000 137 -6.4245 2.00000 138 -6.3531 2.00000 139 -6.3467 2.00000 140 -6.2365 2.00000 141 -6.2281 2.00000 142 -6.2037 2.00000 143 -6.0900 2.00000 144 -6.0878 2.00000 145 -5.9483 2.00000 146 -5.9309 2.00000 147 -5.7404 2.00000 148 -5.7170 2.00000 149 -5.3347 2.00000 150 -5.3140 2.00000 151 -5.1965 2.00000 152 -5.1481 2.00000 153 -4.9067 2.00000 154 -4.8907 2.00000 155 -4.8477 2.00000 156 -4.7903 2.00000 157 -4.7611 2.00000 158 -4.7212 2.00000 159 -4.5981 2.00000 160 -4.5809 2.00000 161 -4.5540 2.00000 162 -4.5359 2.00000 163 -4.4335 2.00000 164 -4.4239 2.00000 165 -4.3246 2.00000 166 -4.3229 2.00000 167 -4.1466 2.00000 168 -4.1206 2.00000 169 -3.8330 2.00000 170 -3.7682 2.00000 171 -3.7193 2.00000 172 -3.7015 2.00000 173 -3.6443 2.00000 174 -3.6152 2.00000 175 -3.5630 2.00000 176 -3.5224 2.00000 177 -3.4686 2.00000 178 -3.4588 2.00000 179 -3.4154 2.00000 180 -3.3859 2.00000 181 -3.2728 2.00000 182 -3.2550 2.00000 183 -3.2356 2.00000 184 -3.2285 2.00000 185 -3.1959 2.00000 186 -3.1807 2.00000 187 -3.1740 2.00000 188 -3.1730 2.00000 189 -3.1368 2.00000 190 -3.1047 2.00000 191 -3.0753 2.00000 192 -2.9928 2.00000 193 -2.9847 2.00000 194 -2.9563 2.00000 195 -2.9261 2.00000 196 -2.8927 2.00000 197 -2.8738 2.00000 198 -2.8273 2.00000 199 -2.7993 2.00000 200 -2.7397 2.00000 201 -2.7162 2.00000 202 -2.7052 2.00000 203 -2.5773 2.00000 204 -2.5642 2.00000 205 -2.5506 2.00000 206 -2.5365 2.00000 207 -2.5246 2.00000 208 -2.5088 2.00000 209 -2.4155 2.00000 210 -2.3796 2.00000 211 -2.3088 2.00000 212 -2.3068 2.00000 213 -2.2558 2.00000 214 -2.2478 2.00000 215 -2.2161 2.00000 216 -2.2073 2.00000 217 -2.1653 2.00000 218 -2.1307 2.00000 219 -2.1179 2.00000 220 -1.9960 2.00000 221 -1.9771 2.00000 222 -1.9454 2.00000 223 -1.8982 2.00000 224 -1.7770 2.00000 225 -1.7740 2.00000 226 -1.7529 2.00000 227 -1.7237 2.00000 228 -1.7144 2.00000 229 -1.5808 2.00000 230 -1.5784 2.00000 231 -1.5361 2.00000 232 -1.5316 2.00000 233 -1.5137 2.00000 234 -1.4598 2.00000 235 -1.4072 2.00000 236 -1.3993 2.00000 237 -1.3344 2.00000 238 -1.2800 2.00000 239 -1.2765 2.00000 240 -1.2244 2.00000 241 -1.2232 2.00000 242 -1.1977 2.00000 243 -1.1888 2.00000 244 -1.1717 2.00000 245 -1.1358 2.00000 246 -1.1172 2.00000 247 -1.1045 2.00000 248 -1.0843 2.00000 249 -1.0512 2.00000 250 -1.0232 2.00000 251 -1.0203 2.00000 252 -1.0132 2.00000 253 -0.9862 2.00000 254 -0.9627 2.00000 255 -0.9349 2.00000 256 -0.9290 2.00000 257 -0.9219 2.00000 258 -0.8984 2.00000 259 -0.8881 2.00000 260 -0.8627 2.00000 261 -0.8576 2.00000 262 -0.8258 2.00000 263 -0.8219 2.00000 264 -0.8003 2.00000 265 -0.7933 2.00000 266 -0.7795 2.00000 267 -0.7736 2.00000 268 -0.7476 2.00000 269 -0.7216 2.00000 270 -0.7201 2.00000 271 -0.6836 2.00000 272 -0.6545 2.00000 273 -0.6529 2.00000 274 -0.6288 2.00000 275 -0.5752 2.00000 276 -0.5633 2.00000 277 -0.5592 2.00000 278 -0.4895 2.00000 279 -0.3694 2.00000 280 -0.3585 2.00000 281 5.0078 0.00000 282 5.1841 0.00000 283 6.1074 0.00000 284 6.1958 0.00000 285 6.4250 0.00000 286 6.6154 0.00000 287 6.6507 0.00000 288 6.7829 0.00000 289 6.9232 0.00000 290 7.0313 0.00000 291 7.1157 0.00000 292 7.2074 0.00000 293 7.2833 0.00000 294 7.3016 0.00000 295 7.3154 0.00000 296 7.3687 0.00000 297 7.3911 0.00000 298 7.5039 0.00000 299 7.5625 0.00000 300 7.5643 0.00000 301 7.6323 0.00000 302 7.6370 0.00000 303 7.7192 0.00000 304 7.7673 0.00000 305 7.7836 0.00000 306 7.7973 0.00000 307 7.8826 0.00000 308 7.9133 0.00000 309 7.9150 0.00000 310 7.9569 0.00000 311 7.9602 0.00000 312 8.0049 0.00000 313 8.0459 0.00000 314 8.0533 0.00000 315 8.0817 0.00000 316 8.1007 0.00000 317 8.1471 0.00000 318 8.2005 0.00000 319 8.2170 0.00000 320 8.2483 0.00000 321 8.3103 0.00000 322 8.3259 0.00000 323 8.3576 0.00000 324 8.4012 0.00000 325 8.4417 0.00000 326 8.4620 0.00000 327 8.4907 0.00000 328 8.4948 0.00000 329 8.5325 0.00000 330 8.5431 0.00000 331 8.5748 0.00000 332 8.6432 0.00000 333 8.6525 0.00000 334 8.7091 0.00000 335 8.7277 0.00000 336 8.7946 0.00000 337 8.7996 0.00000 338 8.8479 0.00000 339 8.8657 0.00000 340 8.9396 0.00000 341 8.9490 0.00000 342 8.9817 0.00000 343 8.9885 0.00000 344 9.0202 0.00000 345 9.0236 0.00000 346 9.0407 0.00000 347 9.1386 0.00000 348 9.1819 0.00000 349 9.1947 0.00000 350 9.2070 0.00000 351 9.2240 0.00000 352 9.2514 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9858 2.00000 2 -27.9858 2.00000 3 -27.6458 2.00000 4 -27.6458 2.00000 5 -27.5482 2.00000 6 -27.5481 2.00000 7 -27.5418 2.00000 8 -27.5417 2.00000 9 -23.4743 2.00000 10 -23.4680 2.00000 11 -23.4090 2.00000 12 -23.4024 2.00000 13 -23.1167 2.00000 14 -23.1090 2.00000 15 -23.0541 2.00000 16 -23.0516 2.00000 17 -20.0053 2.00000 18 -19.9710 2.00000 19 -19.9404 2.00000 20 -19.9022 2.00000 21 -19.7731 2.00000 22 -19.7548 2.00000 23 -19.7305 2.00000 24 -19.7280 2.00000 25 -19.6889 2.00000 26 -19.6593 2.00000 27 -19.6291 2.00000 28 -19.6272 2.00000 29 -19.5516 2.00000 30 -19.5452 2.00000 31 -19.5442 2.00000 32 -19.5289 2.00000 33 -19.5243 2.00000 34 -19.5061 2.00000 35 -19.4825 2.00000 36 -19.4814 2.00000 37 -19.3021 2.00000 38 -19.2819 2.00000 39 -19.2402 2.00000 40 -19.2273 2.00000 41 -19.2194 2.00000 42 -19.2165 2.00000 43 -19.1952 2.00000 44 -19.1844 2.00000 45 -19.1792 2.00000 46 -19.1773 2.00000 47 -19.1190 2.00000 48 -19.1057 2.00000 49 -19.0794 2.00000 50 -19.0682 2.00000 51 -18.9610 2.00000 52 -18.9256 2.00000 53 -18.9216 2.00000 54 -18.9187 2.00000 55 -18.8788 2.00000 56 -18.8618 2.00000 57 -18.8608 2.00000 58 -18.8587 2.00000 59 -18.8181 2.00000 60 -18.7985 2.00000 61 -18.7621 2.00000 62 -18.7388 2.00000 63 -13.4306 2.00000 64 -13.4291 2.00000 65 -12.8699 2.00000 66 -12.8654 2.00000 67 -12.7982 2.00000 68 -12.7964 2.00000 69 -12.7280 2.00000 70 -12.7247 2.00000 71 -11.4993 2.00000 72 -11.4984 2.00000 73 -11.4915 2.00000 74 -11.4909 2.00000 75 -11.4597 2.00000 76 -11.4595 2.00000 77 -11.1834 2.00000 78 -11.1790 2.00000 79 -11.1590 2.00000 80 -11.1550 2.00000 81 -11.1529 2.00000 82 -11.1484 2.00000 83 -11.1291 2.00000 84 -11.1229 2.00000 85 -11.0974 2.00000 86 -11.0950 2.00000 87 -11.0684 2.00000 88 -11.0639 2.00000 89 -11.0456 2.00000 90 -11.0402 2.00000 91 -11.0392 2.00000 92 -11.0379 2.00000 93 -11.0291 2.00000 94 -11.0274 2.00000 95 -9.4863 2.00000 96 -9.3044 2.00000 97 -9.2714 2.00000 98 -9.1224 2.00000 99 -9.0414 2.00000 100 -8.8663 2.00000 101 -8.8552 2.00000 102 -8.6206 2.00000 103 -8.0728 2.00000 104 -7.9367 2.00000 105 -7.8706 2.00000 106 -7.7183 2.00000 107 -7.7011 2.00000 108 -7.6623 2.00000 109 -7.6399 2.00000 110 -7.6141 2.00000 111 -7.6109 2.00000 112 -7.4920 2.00000 113 -7.4586 2.00000 114 -7.4479 2.00000 115 -7.4417 2.00000 116 -7.4227 2.00000 117 -7.3909 2.00000 118 -7.3507 2.00000 119 -7.3080 2.00000 120 -7.2950 2.00000 121 -7.2375 2.00000 122 -7.2198 2.00000 123 -7.1950 2.00000 124 -7.0860 2.00000 125 -7.0200 2.00000 126 -6.9700 2.00000 127 -6.9574 2.00000 128 -6.8879 2.00000 129 -6.8191 2.00000 130 -6.7524 2.00000 131 -6.6422 2.00000 132 -6.6338 2.00000 133 -6.6088 2.00000 134 -6.5682 2.00000 135 -6.5416 2.00000 136 -6.5374 2.00000 137 -6.4238 2.00000 138 -6.3679 2.00000 139 -6.3508 2.00000 140 -6.2330 2.00000 141 -6.2255 2.00000 142 -6.1968 2.00000 143 -6.0995 2.00000 144 -6.0816 2.00000 145 -5.9585 2.00000 146 -5.9184 2.00000 147 -5.7313 2.00000 148 -5.7268 2.00000 149 -5.3623 2.00000 150 -5.2658 2.00000 151 -5.2202 2.00000 152 -5.1443 2.00000 153 -4.9329 2.00000 154 -4.8928 2.00000 155 -4.8066 2.00000 156 -4.7853 2.00000 157 -4.7794 2.00000 158 -4.6767 2.00000 159 -4.6514 2.00000 160 -4.5694 2.00000 161 -4.5380 2.00000 162 -4.5279 2.00000 163 -4.5035 2.00000 164 -4.3648 2.00000 165 -4.3403 2.00000 166 -4.3298 2.00000 167 -4.1518 2.00000 168 -4.1155 2.00000 169 -3.8479 2.00000 170 -3.7435 2.00000 171 -3.7407 2.00000 172 -3.6953 2.00000 173 -3.6441 2.00000 174 -3.6364 2.00000 175 -3.5237 2.00000 176 -3.5109 2.00000 177 -3.5010 2.00000 178 -3.4282 2.00000 179 -3.4112 2.00000 180 -3.4106 2.00000 181 -3.2953 2.00000 182 -3.2726 2.00000 183 -3.2367 2.00000 184 -3.2224 2.00000 185 -3.2025 2.00000 186 -3.1780 2.00000 187 -3.1696 2.00000 188 -3.1580 2.00000 189 -3.1095 2.00000 190 -3.1016 2.00000 191 -3.0834 2.00000 192 -3.0170 2.00000 193 -3.0014 2.00000 194 -2.9419 2.00000 195 -2.9128 2.00000 196 -2.8847 2.00000 197 -2.8605 2.00000 198 -2.8153 2.00000 199 -2.7904 2.00000 200 -2.7362 2.00000 201 -2.7336 2.00000 202 -2.6851 2.00000 203 -2.5838 2.00000 204 -2.5737 2.00000 205 -2.5572 2.00000 206 -2.5441 2.00000 207 -2.5268 2.00000 208 -2.4916 2.00000 209 -2.4279 2.00000 210 -2.3777 2.00000 211 -2.3289 2.00000 212 -2.2714 2.00000 213 -2.2659 2.00000 214 -2.2549 2.00000 215 -2.2053 2.00000 216 -2.2028 2.00000 217 -2.1977 2.00000 218 -2.1105 2.00000 219 -2.0727 2.00000 220 -2.0239 2.00000 221 -1.9620 2.00000 222 -1.9553 2.00000 223 -1.9119 2.00000 224 -1.7891 2.00000 225 -1.7659 2.00000 226 -1.7608 2.00000 227 -1.7524 2.00000 228 -1.6992 2.00000 229 -1.5874 2.00000 230 -1.5629 2.00000 231 -1.5401 2.00000 232 -1.5194 2.00000 233 -1.5193 2.00000 234 -1.4544 2.00000 235 -1.4053 2.00000 236 -1.3939 2.00000 237 -1.3464 2.00000 238 -1.2767 2.00000 239 -1.2687 2.00000 240 -1.2588 2.00000 241 -1.2334 2.00000 242 -1.2009 2.00000 243 -1.1801 2.00000 244 -1.1747 2.00000 245 -1.1347 2.00000 246 -1.1162 2.00000 247 -1.0777 2.00000 248 -1.0692 2.00000 249 -1.0666 2.00000 250 -1.0457 2.00000 251 -1.0142 2.00000 252 -1.0033 2.00000 253 -0.9630 2.00000 254 -0.9601 2.00000 255 -0.9574 2.00000 256 -0.9149 2.00000 257 -0.9107 2.00000 258 -0.8911 2.00000 259 -0.8850 2.00000 260 -0.8848 2.00000 261 -0.8759 2.00000 262 -0.8424 2.00000 263 -0.8382 2.00000 264 -0.8052 2.00000 265 -0.7866 2.00000 266 -0.7754 2.00000 267 -0.7710 2.00000 268 -0.7211 2.00000 269 -0.7144 2.00000 270 -0.7014 2.00000 271 -0.6806 2.00000 272 -0.6804 2.00000 273 -0.6547 2.00000 274 -0.6284 2.00000 275 -0.5865 2.00000 276 -0.5625 2.00000 277 -0.5595 2.00000 278 -0.4945 2.00000 279 -0.3659 2.00000 280 -0.3509 2.00000 281 5.1893 0.00000 282 5.4042 0.00000 283 5.4522 0.00000 284 5.9828 0.00000 285 6.5552 0.00000 286 6.6599 0.00000 287 6.8769 0.00000 288 6.9407 0.00000 289 6.9650 0.00000 290 7.0989 0.00000 291 7.1219 0.00000 292 7.1473 0.00000 293 7.2828 0.00000 294 7.3567 0.00000 295 7.3755 0.00000 296 7.3809 0.00000 297 7.4051 0.00000 298 7.4477 0.00000 299 7.4533 0.00000 300 7.5462 0.00000 301 7.5835 0.00000 302 7.7388 0.00000 303 7.7405 0.00000 304 7.7643 0.00000 305 7.7972 0.00000 306 7.8391 0.00000 307 7.8528 0.00000 308 7.9085 0.00000 309 7.9117 0.00000 310 7.9441 0.00000 311 7.9839 0.00000 312 7.9924 0.00000 313 8.0335 0.00000 314 8.0534 0.00000 315 8.0770 0.00000 316 8.0842 0.00000 317 8.1343 0.00000 318 8.1451 0.00000 319 8.1808 0.00000 320 8.2435 0.00000 321 8.2466 0.00000 322 8.2679 0.00000 323 8.4054 0.00000 324 8.4071 0.00000 325 8.4339 0.00000 326 8.4587 0.00000 327 8.4911 0.00000 328 8.5085 0.00000 329 8.5731 0.00000 330 8.5820 0.00000 331 8.6340 0.00000 332 8.6952 0.00000 333 8.6983 0.00000 334 8.7372 0.00000 335 8.7466 0.00000 336 8.7745 0.00000 337 8.7915 0.00000 338 8.8009 0.00000 339 8.8235 0.00000 340 8.8410 0.00000 341 8.9068 0.00000 342 8.9103 0.00000 343 8.9292 0.00000 344 9.0299 0.00000 345 9.0566 0.00000 346 9.0589 0.00000 347 9.0625 0.00000 348 9.1002 0.00000 349 9.1388 0.00000 350 9.1986 0.00000 351 9.2393 0.00000 352 9.2442 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9858 2.00000 2 -27.9858 2.00000 3 -27.6458 2.00000 4 -27.6458 2.00000 5 -27.5481 2.00000 6 -27.5481 2.00000 7 -27.5418 2.00000 8 -27.5417 2.00000 9 -23.4756 2.00000 10 -23.4661 2.00000 11 -23.4071 2.00000 12 -23.4040 2.00000 13 -23.1159 2.00000 14 -23.1103 2.00000 15 -23.0553 2.00000 16 -23.0505 2.00000 17 -20.0129 2.00000 18 -19.9813 2.00000 19 -19.9334 2.00000 20 -19.8915 2.00000 21 -19.7714 2.00000 22 -19.7635 2.00000 23 -19.7246 2.00000 24 -19.7234 2.00000 25 -19.6815 2.00000 26 -19.6674 2.00000 27 -19.6265 2.00000 28 -19.6233 2.00000 29 -19.5565 2.00000 30 -19.5540 2.00000 31 -19.5410 2.00000 32 -19.5407 2.00000 33 -19.5248 2.00000 34 -19.4867 2.00000 35 -19.4829 2.00000 36 -19.4800 2.00000 37 -19.3047 2.00000 38 -19.2758 2.00000 39 -19.2301 2.00000 40 -19.2297 2.00000 41 -19.2216 2.00000 42 -19.2134 2.00000 43 -19.1911 2.00000 44 -19.1911 2.00000 45 -19.1823 2.00000 46 -19.1660 2.00000 47 -19.1160 2.00000 48 -19.1094 2.00000 49 -19.0992 2.00000 50 -19.0600 2.00000 51 -18.9600 2.00000 52 -18.9289 2.00000 53 -18.9218 2.00000 54 -18.9202 2.00000 55 -18.8779 2.00000 56 -18.8640 2.00000 57 -18.8632 2.00000 58 -18.8604 2.00000 59 -18.8174 2.00000 60 -18.7975 2.00000 61 -18.7617 2.00000 62 -18.7387 2.00000 63 -13.4329 2.00000 64 -13.4324 2.00000 65 -12.8723 2.00000 66 -12.8673 2.00000 67 -12.7891 2.00000 68 -12.7881 2.00000 69 -12.7282 2.00000 70 -12.7240 2.00000 71 -11.4998 2.00000 72 -11.4991 2.00000 73 -11.4924 2.00000 74 -11.4906 2.00000 75 -11.4631 2.00000 76 -11.4626 2.00000 77 -11.1838 2.00000 78 -11.1791 2.00000 79 -11.1599 2.00000 80 -11.1544 2.00000 81 -11.1519 2.00000 82 -11.1489 2.00000 83 -11.1300 2.00000 84 -11.1242 2.00000 85 -11.0977 2.00000 86 -11.0939 2.00000 87 -11.0683 2.00000 88 -11.0639 2.00000 89 -11.0442 2.00000 90 -11.0410 2.00000 91 -11.0399 2.00000 92 -11.0384 2.00000 93 -11.0294 2.00000 94 -11.0268 2.00000 95 -9.4466 2.00000 96 -9.2564 2.00000 97 -9.2385 2.00000 98 -9.0993 2.00000 99 -9.0551 2.00000 100 -8.8969 2.00000 101 -8.8911 2.00000 102 -8.7321 2.00000 103 -8.0452 2.00000 104 -7.9740 2.00000 105 -7.9220 2.00000 106 -7.6992 2.00000 107 -7.6936 2.00000 108 -7.6846 2.00000 109 -7.6438 2.00000 110 -7.6064 2.00000 111 -7.5908 2.00000 112 -7.5065 2.00000 113 -7.4959 2.00000 114 -7.4492 2.00000 115 -7.4385 2.00000 116 -7.4178 2.00000 117 -7.3980 2.00000 118 -7.3371 2.00000 119 -7.3075 2.00000 120 -7.2866 2.00000 121 -7.2796 2.00000 122 -7.1861 2.00000 123 -7.1436 2.00000 124 -7.0851 2.00000 125 -7.0359 2.00000 126 -6.9320 2.00000 127 -6.9116 2.00000 128 -6.8999 2.00000 129 -6.7503 2.00000 130 -6.7244 2.00000 131 -6.6862 2.00000 132 -6.6502 2.00000 133 -6.5935 2.00000 134 -6.5860 2.00000 135 -6.5573 2.00000 136 -6.5159 2.00000 137 -6.4014 2.00000 138 -6.3440 2.00000 139 -6.2884 2.00000 140 -6.2788 2.00000 141 -6.2706 2.00000 142 -6.1604 2.00000 143 -6.1361 2.00000 144 -6.1316 2.00000 145 -5.9487 2.00000 146 -5.9296 2.00000 147 -5.7454 2.00000 148 -5.7041 2.00000 149 -5.3539 2.00000 150 -5.2784 2.00000 151 -5.1542 2.00000 152 -5.1295 2.00000 153 -4.9705 2.00000 154 -4.8754 2.00000 155 -4.8239 2.00000 156 -4.8166 2.00000 157 -4.7924 2.00000 158 -4.6591 2.00000 159 -4.6374 2.00000 160 -4.5990 2.00000 161 -4.5694 2.00000 162 -4.5480 2.00000 163 -4.4605 2.00000 164 -4.3604 2.00000 165 -4.3112 2.00000 166 -4.2748 2.00000 167 -4.2279 2.00000 168 -4.2014 2.00000 169 -3.8165 2.00000 170 -3.8034 2.00000 171 -3.7762 2.00000 172 -3.6599 2.00000 173 -3.6084 2.00000 174 -3.5759 2.00000 175 -3.5069 2.00000 176 -3.4657 2.00000 177 -3.4087 2.00000 178 -3.3632 2.00000 179 -3.3584 2.00000 180 -3.3143 2.00000 181 -3.3068 2.00000 182 -3.2677 2.00000 183 -3.2137 2.00000 184 -3.2068 2.00000 185 -3.1953 2.00000 186 -3.1907 2.00000 187 -3.1536 2.00000 188 -3.1496 2.00000 189 -3.1289 2.00000 190 -3.1187 2.00000 191 -3.0754 2.00000 192 -3.0507 2.00000 193 -3.0447 2.00000 194 -2.9758 2.00000 195 -2.9480 2.00000 196 -2.9211 2.00000 197 -2.8951 2.00000 198 -2.8718 2.00000 199 -2.8101 2.00000 200 -2.7748 2.00000 201 -2.7451 2.00000 202 -2.6689 2.00000 203 -2.6308 2.00000 204 -2.6130 2.00000 205 -2.6100 2.00000 206 -2.6022 2.00000 207 -2.5348 2.00000 208 -2.5226 2.00000 209 -2.3994 2.00000 210 -2.3856 2.00000 211 -2.3256 2.00000 212 -2.3071 2.00000 213 -2.2419 2.00000 214 -2.2383 2.00000 215 -2.2036 2.00000 216 -2.1876 2.00000 217 -2.1479 2.00000 218 -2.0282 2.00000 219 -2.0129 2.00000 220 -2.0055 2.00000 221 -1.9647 2.00000 222 -1.9456 2.00000 223 -1.8694 2.00000 224 -1.7831 2.00000 225 -1.7520 2.00000 226 -1.7505 2.00000 227 -1.7435 2.00000 228 -1.7357 2.00000 229 -1.5595 2.00000 230 -1.5543 2.00000 231 -1.5370 2.00000 232 -1.5331 2.00000 233 -1.5137 2.00000 234 -1.4790 2.00000 235 -1.4299 2.00000 236 -1.4079 2.00000 237 -1.3346 2.00000 238 -1.3061 2.00000 239 -1.2734 2.00000 240 -1.2326 2.00000 241 -1.2055 2.00000 242 -1.1933 2.00000 243 -1.1794 2.00000 244 -1.1794 2.00000 245 -1.1481 2.00000 246 -1.1109 2.00000 247 -1.0846 2.00000 248 -1.0662 2.00000 249 -1.0449 2.00000 250 -1.0381 2.00000 251 -1.0058 2.00000 252 -0.9983 2.00000 253 -0.9724 2.00000 254 -0.9496 2.00000 255 -0.9421 2.00000 256 -0.9268 2.00000 257 -0.9142 2.00000 258 -0.9097 2.00000 259 -0.8991 2.00000 260 -0.8936 2.00000 261 -0.8649 2.00000 262 -0.8621 2.00000 263 -0.8484 2.00000 264 -0.8277 2.00000 265 -0.8055 2.00000 266 -0.7983 2.00000 267 -0.7547 2.00000 268 -0.7527 2.00000 269 -0.7364 2.00000 270 -0.7199 2.00000 271 -0.7161 2.00000 272 -0.6574 2.00000 273 -0.6521 2.00000 274 -0.6445 2.00000 275 -0.5722 2.00000 276 -0.5712 2.00000 277 -0.5512 2.00000 278 -0.5371 2.00000 279 -0.3645 2.00000 280 -0.3392 2.00000 281 5.2273 0.00000 282 5.4695 0.00000 283 6.2275 0.00000 284 6.2312 0.00000 285 6.3540 0.00000 286 6.4507 0.00000 287 6.5739 0.00000 288 6.7856 0.00000 289 6.7999 0.00000 290 6.8797 0.00000 291 7.0304 0.00000 292 7.0677 0.00000 293 7.1244 0.00000 294 7.1512 0.00000 295 7.2774 0.00000 296 7.3314 0.00000 297 7.3330 0.00000 298 7.3531 0.00000 299 7.3710 0.00000 300 7.6075 0.00000 301 7.6155 0.00000 302 7.6370 0.00000 303 7.7294 0.00000 304 7.7712 0.00000 305 7.7812 0.00000 306 7.8275 0.00000 307 7.8731 0.00000 308 7.9330 0.00000 309 7.9568 0.00000 310 8.0402 0.00000 311 8.0409 0.00000 312 8.0577 0.00000 313 8.0756 0.00000 314 8.0806 0.00000 315 8.1235 0.00000 316 8.1905 0.00000 317 8.2209 0.00000 318 8.2451 0.00000 319 8.2480 0.00000 320 8.2900 0.00000 321 8.3313 0.00000 322 8.3990 0.00000 323 8.4029 0.00000 324 8.4185 0.00000 325 8.4902 0.00000 326 8.5145 0.00000 327 8.5404 0.00000 328 8.5608 0.00000 329 8.5614 0.00000 330 8.5839 0.00000 331 8.5955 0.00000 332 8.7500 0.00000 333 8.7599 0.00000 334 8.7642 0.00000 335 8.7944 0.00000 336 8.7965 0.00000 337 8.8285 0.00000 338 8.8771 0.00000 339 8.8874 0.00000 340 8.9066 0.00000 341 8.9098 0.00000 342 8.9348 0.00000 343 8.9855 0.00000 344 8.9860 0.00000 345 9.0783 0.00000 346 9.0824 0.00000 347 9.1037 0.00000 348 9.1187 0.00000 349 9.1289 0.00000 350 9.1289 0.00000 351 9.2330 0.00000 352 9.2815 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9858 2.00000 2 -27.9858 2.00000 3 -27.6458 2.00000 4 -27.6458 2.00000 5 -27.5481 2.00000 6 -27.5481 2.00000 7 -27.5418 2.00000 8 -27.5418 2.00000 9 -23.4748 2.00000 10 -23.4670 2.00000 11 -23.4080 2.00000 12 -23.4031 2.00000 13 -23.1164 2.00000 14 -23.1098 2.00000 15 -23.0548 2.00000 16 -23.0511 2.00000 17 -20.0128 2.00000 18 -19.9817 2.00000 19 -19.9335 2.00000 20 -19.8921 2.00000 21 -19.7691 2.00000 22 -19.7624 2.00000 23 -19.7265 2.00000 24 -19.7257 2.00000 25 -19.6799 2.00000 26 -19.6679 2.00000 27 -19.6267 2.00000 28 -19.6252 2.00000 29 -19.5580 2.00000 30 -19.5525 2.00000 31 -19.5412 2.00000 32 -19.5411 2.00000 33 -19.5231 2.00000 34 -19.4904 2.00000 35 -19.4835 2.00000 36 -19.4764 2.00000 37 -19.3012 2.00000 38 -19.2790 2.00000 39 -19.2342 2.00000 40 -19.2257 2.00000 41 -19.2224 2.00000 42 -19.2149 2.00000 43 -19.1943 2.00000 44 -19.1883 2.00000 45 -19.1815 2.00000 46 -19.1676 2.00000 47 -19.1144 2.00000 48 -19.1107 2.00000 49 -19.0908 2.00000 50 -19.0658 2.00000 51 -18.9613 2.00000 52 -18.9290 2.00000 53 -18.9210 2.00000 54 -18.9205 2.00000 55 -18.8784 2.00000 56 -18.8647 2.00000 57 -18.8627 2.00000 58 -18.8594 2.00000 59 -18.8175 2.00000 60 -18.7977 2.00000 61 -18.7618 2.00000 62 -18.7389 2.00000 63 -13.4328 2.00000 64 -13.4324 2.00000 65 -12.8700 2.00000 66 -12.8696 2.00000 67 -12.7889 2.00000 68 -12.7883 2.00000 69 -12.7261 2.00000 70 -12.7259 2.00000 71 -11.4998 2.00000 72 -11.4994 2.00000 73 -11.4919 2.00000 74 -11.4911 2.00000 75 -11.4630 2.00000 76 -11.4627 2.00000 77 -11.1818 2.00000 78 -11.1817 2.00000 79 -11.1593 2.00000 80 -11.1590 2.00000 81 -11.1477 2.00000 82 -11.1475 2.00000 83 -11.1283 2.00000 84 -11.1281 2.00000 85 -11.0955 2.00000 86 -11.0954 2.00000 87 -11.0661 2.00000 88 -11.0660 2.00000 89 -11.0428 2.00000 90 -11.0425 2.00000 91 -11.0395 2.00000 92 -11.0393 2.00000 93 -11.0281 2.00000 94 -11.0279 2.00000 95 -9.4472 2.00000 96 -9.2553 2.00000 97 -9.2362 2.00000 98 -9.0926 2.00000 99 -9.0575 2.00000 100 -8.9072 2.00000 101 -8.8920 2.00000 102 -8.7279 2.00000 103 -8.0438 2.00000 104 -7.9765 2.00000 105 -7.9200 2.00000 106 -7.7062 2.00000 107 -7.7035 2.00000 108 -7.6621 2.00000 109 -7.6464 2.00000 110 -7.6050 2.00000 111 -7.5694 2.00000 112 -7.5634 2.00000 113 -7.5127 2.00000 114 -7.4362 2.00000 115 -7.4164 2.00000 116 -7.3973 2.00000 117 -7.3768 2.00000 118 -7.3613 2.00000 119 -7.2988 2.00000 120 -7.2802 2.00000 121 -7.2743 2.00000 122 -7.1915 2.00000 123 -7.1570 2.00000 124 -7.0843 2.00000 125 -7.0541 2.00000 126 -6.9235 2.00000 127 -6.9002 2.00000 128 -6.8932 2.00000 129 -6.7647 2.00000 130 -6.7345 2.00000 131 -6.6916 2.00000 132 -6.6762 2.00000 133 -6.5821 2.00000 134 -6.5561 2.00000 135 -6.5519 2.00000 136 -6.5447 2.00000 137 -6.3840 2.00000 138 -6.3080 2.00000 139 -6.3044 2.00000 140 -6.2944 2.00000 141 -6.2669 2.00000 142 -6.1525 2.00000 143 -6.1478 2.00000 144 -6.1360 2.00000 145 -5.9435 2.00000 146 -5.9331 2.00000 147 -5.7334 2.00000 148 -5.7172 2.00000 149 -5.3287 2.00000 150 -5.2885 2.00000 151 -5.1581 2.00000 152 -5.1520 2.00000 153 -4.9257 2.00000 154 -4.9242 2.00000 155 -4.8276 2.00000 156 -4.7942 2.00000 157 -4.7517 2.00000 158 -4.7228 2.00000 159 -4.6035 2.00000 160 -4.5854 2.00000 161 -4.5825 2.00000 162 -4.5564 2.00000 163 -4.4233 2.00000 164 -4.4131 2.00000 165 -4.3104 2.00000 166 -4.2813 2.00000 167 -4.2329 2.00000 168 -4.1958 2.00000 169 -3.8225 2.00000 170 -3.8073 2.00000 171 -3.7681 2.00000 172 -3.6464 2.00000 173 -3.5967 2.00000 174 -3.5964 2.00000 175 -3.5175 2.00000 176 -3.4508 2.00000 177 -3.3895 2.00000 178 -3.3548 2.00000 179 -3.3527 2.00000 180 -3.3423 2.00000 181 -3.3230 2.00000 182 -3.2527 2.00000 183 -3.2315 2.00000 184 -3.2165 2.00000 185 -3.1968 2.00000 186 -3.1803 2.00000 187 -3.1674 2.00000 188 -3.1331 2.00000 189 -3.1186 2.00000 190 -3.1054 2.00000 191 -3.0743 2.00000 192 -3.0603 2.00000 193 -3.0415 2.00000 194 -2.9578 2.00000 195 -2.9412 2.00000 196 -2.9216 2.00000 197 -2.8800 2.00000 198 -2.8648 2.00000 199 -2.7862 2.00000 200 -2.7804 2.00000 201 -2.7446 2.00000 202 -2.7367 2.00000 203 -2.6335 2.00000 204 -2.6300 2.00000 205 -2.6059 2.00000 206 -2.5814 2.00000 207 -2.5373 2.00000 208 -2.5292 2.00000 209 -2.3921 2.00000 210 -2.3602 2.00000 211 -2.3227 2.00000 212 -2.3032 2.00000 213 -2.2552 2.00000 214 -2.2469 2.00000 215 -2.1885 2.00000 216 -2.1801 2.00000 217 -2.1642 2.00000 218 -2.0442 2.00000 219 -2.0416 2.00000 220 -1.9718 2.00000 221 -1.9577 2.00000 222 -1.9524 2.00000 223 -1.8763 2.00000 224 -1.7771 2.00000 225 -1.7664 2.00000 226 -1.7581 2.00000 227 -1.7489 2.00000 228 -1.7366 2.00000 229 -1.5642 2.00000 230 -1.5465 2.00000 231 -1.5403 2.00000 232 -1.5315 2.00000 233 -1.4887 2.00000 234 -1.4750 2.00000 235 -1.4346 2.00000 236 -1.3993 2.00000 237 -1.3381 2.00000 238 -1.3179 2.00000 239 -1.2717 2.00000 240 -1.2279 2.00000 241 -1.2069 2.00000 242 -1.1939 2.00000 243 -1.1826 2.00000 244 -1.1794 2.00000 245 -1.1297 2.00000 246 -1.1279 2.00000 247 -1.0951 2.00000 248 -1.0533 2.00000 249 -1.0509 2.00000 250 -1.0266 2.00000 251 -1.0030 2.00000 252 -0.9964 2.00000 253 -0.9890 2.00000 254 -0.9852 2.00000 255 -0.9495 2.00000 256 -0.9340 2.00000 257 -0.9060 2.00000 258 -0.8959 2.00000 259 -0.8936 2.00000 260 -0.8795 2.00000 261 -0.8587 2.00000 262 -0.8396 2.00000 263 -0.8213 2.00000 264 -0.8180 2.00000 265 -0.8016 2.00000 266 -0.7925 2.00000 267 -0.7899 2.00000 268 -0.7663 2.00000 269 -0.7256 2.00000 270 -0.7221 2.00000 271 -0.7077 2.00000 272 -0.6801 2.00000 273 -0.6519 2.00000 274 -0.6469 2.00000 275 -0.6023 2.00000 276 -0.5766 2.00000 277 -0.5620 2.00000 278 -0.4852 2.00000 279 -0.3652 2.00000 280 -0.3564 2.00000 281 5.3964 0.00000 282 5.7033 0.00000 283 5.8037 0.00000 284 5.8792 0.00000 285 6.4072 0.00000 286 6.4806 0.00000 287 6.6266 0.00000 288 6.7558 0.00000 289 6.7610 0.00000 290 6.9069 0.00000 291 7.0958 0.00000 292 7.0979 0.00000 293 7.1789 0.00000 294 7.2771 0.00000 295 7.3099 0.00000 296 7.3718 0.00000 297 7.3730 0.00000 298 7.4633 0.00000 299 7.5159 0.00000 300 7.5215 0.00000 301 7.5929 0.00000 302 7.6429 0.00000 303 7.6588 0.00000 304 7.7944 0.00000 305 7.8254 0.00000 306 7.8364 0.00000 307 7.8909 0.00000 308 7.9194 0.00000 309 7.9202 0.00000 310 7.9593 0.00000 311 8.0309 0.00000 312 8.0407 0.00000 313 8.0650 0.00000 314 8.1106 0.00000 315 8.1288 0.00000 316 8.1679 0.00000 317 8.2000 0.00000 318 8.2130 0.00000 319 8.2541 0.00000 320 8.2604 0.00000 321 8.3704 0.00000 322 8.3764 0.00000 323 8.4088 0.00000 324 8.4257 0.00000 325 8.4741 0.00000 326 8.4757 0.00000 327 8.5090 0.00000 328 8.5267 0.00000 329 8.5483 0.00000 330 8.5798 0.00000 331 8.6373 0.00000 332 8.6408 0.00000 333 8.6740 0.00000 334 8.7113 0.00000 335 8.7654 0.00000 336 8.7976 0.00000 337 8.8125 0.00000 338 8.8142 0.00000 339 8.8545 0.00000 340 8.9229 0.00000 341 8.9411 0.00000 342 8.9934 0.00000 343 9.0467 0.00000 344 9.0473 0.00000 345 9.0966 0.00000 346 9.1049 0.00000 347 9.1544 0.00000 348 9.1578 0.00000 349 9.1694 0.00000 350 9.1898 0.00000 351 9.1941 0.00000 352 9.2761 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9858 2.00000 2 -27.9858 2.00000 3 -27.6458 2.00000 4 -27.6458 2.00000 5 -27.5481 2.00000 6 -27.5481 2.00000 7 -27.5418 2.00000 8 -27.5417 2.00000 9 -23.4740 2.00000 10 -23.4678 2.00000 11 -23.4089 2.00000 12 -23.4023 2.00000 13 -23.1170 2.00000 14 -23.1093 2.00000 15 -23.0543 2.00000 16 -23.0517 2.00000 17 -20.0134 2.00000 18 -19.9810 2.00000 19 -19.9338 2.00000 20 -19.8915 2.00000 21 -19.7668 2.00000 22 -19.7632 2.00000 23 -19.7302 2.00000 24 -19.7256 2.00000 25 -19.6770 2.00000 26 -19.6683 2.00000 27 -19.6272 2.00000 28 -19.6262 2.00000 29 -19.5576 2.00000 30 -19.5534 2.00000 31 -19.5455 2.00000 32 -19.5358 2.00000 33 -19.5225 2.00000 34 -19.4943 2.00000 35 -19.4835 2.00000 36 -19.4736 2.00000 37 -19.2971 2.00000 38 -19.2814 2.00000 39 -19.2401 2.00000 40 -19.2254 2.00000 41 -19.2194 2.00000 42 -19.2158 2.00000 43 -19.1968 2.00000 44 -19.1839 2.00000 45 -19.1821 2.00000 46 -19.1700 2.00000 47 -19.1181 2.00000 48 -19.1010 2.00000 49 -19.0879 2.00000 50 -19.0714 2.00000 51 -18.9607 2.00000 52 -18.9291 2.00000 53 -18.9220 2.00000 54 -18.9210 2.00000 55 -18.8791 2.00000 56 -18.8653 2.00000 57 -18.8615 2.00000 58 -18.8587 2.00000 59 -18.8173 2.00000 60 -18.7978 2.00000 61 -18.7619 2.00000 62 -18.7390 2.00000 63 -13.4332 2.00000 64 -13.4321 2.00000 65 -12.8719 2.00000 66 -12.8677 2.00000 67 -12.7897 2.00000 68 -12.7872 2.00000 69 -12.7282 2.00000 70 -12.7238 2.00000 71 -11.4998 2.00000 72 -11.4995 2.00000 73 -11.4932 2.00000 74 -11.4897 2.00000 75 -11.4629 2.00000 76 -11.4628 2.00000 77 -11.1837 2.00000 78 -11.1792 2.00000 79 -11.1595 2.00000 80 -11.1553 2.00000 81 -11.1525 2.00000 82 -11.1484 2.00000 83 -11.1309 2.00000 84 -11.1235 2.00000 85 -11.0973 2.00000 86 -11.0949 2.00000 87 -11.0687 2.00000 88 -11.0634 2.00000 89 -11.0445 2.00000 90 -11.0406 2.00000 91 -11.0406 2.00000 92 -11.0382 2.00000 93 -11.0294 2.00000 94 -11.0266 2.00000 95 -9.4477 2.00000 96 -9.2531 2.00000 97 -9.2334 2.00000 98 -9.0834 2.00000 99 -9.0650 2.00000 100 -8.9089 2.00000 101 -8.9007 2.00000 102 -8.7230 2.00000 103 -8.0464 2.00000 104 -7.9735 2.00000 105 -7.9188 2.00000 106 -7.7221 2.00000 107 -7.6865 2.00000 108 -7.6767 2.00000 109 -7.6420 2.00000 110 -7.6083 2.00000 111 -7.5975 2.00000 112 -7.5139 2.00000 113 -7.4991 2.00000 114 -7.4417 2.00000 115 -7.4383 2.00000 116 -7.4021 2.00000 117 -7.3922 2.00000 118 -7.3194 2.00000 119 -7.2919 2.00000 120 -7.2897 2.00000 121 -7.2745 2.00000 122 -7.1829 2.00000 123 -7.1813 2.00000 124 -7.1035 2.00000 125 -7.0335 2.00000 126 -6.9134 2.00000 127 -6.8962 2.00000 128 -6.8848 2.00000 129 -6.7852 2.00000 130 -6.7574 2.00000 131 -6.6778 2.00000 132 -6.6358 2.00000 133 -6.6242 2.00000 134 -6.6226 2.00000 135 -6.5267 2.00000 136 -6.5060 2.00000 137 -6.3667 2.00000 138 -6.3091 2.00000 139 -6.3060 2.00000 140 -6.2933 2.00000 141 -6.2657 2.00000 142 -6.1780 2.00000 143 -6.1351 2.00000 144 -6.1293 2.00000 145 -5.9590 2.00000 146 -5.9135 2.00000 147 -5.7327 2.00000 148 -5.7248 2.00000 149 -5.3404 2.00000 150 -5.2312 2.00000 151 -5.1983 2.00000 152 -5.1483 2.00000 153 -4.9476 2.00000 154 -4.9170 2.00000 155 -4.8263 2.00000 156 -4.8039 2.00000 157 -4.7786 2.00000 158 -4.6561 2.00000 159 -4.6214 2.00000 160 -4.5808 2.00000 161 -4.5714 2.00000 162 -4.5627 2.00000 163 -4.4647 2.00000 164 -4.3995 2.00000 165 -4.3045 2.00000 166 -4.2895 2.00000 167 -4.2274 2.00000 168 -4.2022 2.00000 169 -3.8151 2.00000 170 -3.8070 2.00000 171 -3.7815 2.00000 172 -3.6414 2.00000 173 -3.6202 2.00000 174 -3.5743 2.00000 175 -3.4886 2.00000 176 -3.4415 2.00000 177 -3.3871 2.00000 178 -3.3780 2.00000 179 -3.3469 2.00000 180 -3.3365 2.00000 181 -3.3177 2.00000 182 -3.2778 2.00000 183 -3.2364 2.00000 184 -3.2136 2.00000 185 -3.1792 2.00000 186 -3.1706 2.00000 187 -3.1629 2.00000 188 -3.1233 2.00000 189 -3.1177 2.00000 190 -3.1018 2.00000 191 -3.0892 2.00000 192 -3.0549 2.00000 193 -3.0382 2.00000 194 -2.9860 2.00000 195 -2.9558 2.00000 196 -2.9432 2.00000 197 -2.8756 2.00000 198 -2.8350 2.00000 199 -2.7977 2.00000 200 -2.7681 2.00000 201 -2.7360 2.00000 202 -2.7241 2.00000 203 -2.6377 2.00000 204 -2.6293 2.00000 205 -2.6135 2.00000 206 -2.5690 2.00000 207 -2.5331 2.00000 208 -2.5208 2.00000 209 -2.4294 2.00000 210 -2.3467 2.00000 211 -2.3144 2.00000 212 -2.2995 2.00000 213 -2.2682 2.00000 214 -2.2419 2.00000 215 -2.1980 2.00000 216 -2.1697 2.00000 217 -2.1606 2.00000 218 -2.0571 2.00000 219 -2.0037 2.00000 220 -1.9959 2.00000 221 -1.9653 2.00000 222 -1.9639 2.00000 223 -1.8796 2.00000 224 -1.7865 2.00000 225 -1.7704 2.00000 226 -1.7603 2.00000 227 -1.7508 2.00000 228 -1.7378 2.00000 229 -1.5603 2.00000 230 -1.5450 2.00000 231 -1.5377 2.00000 232 -1.5308 2.00000 233 -1.4765 2.00000 234 -1.4731 2.00000 235 -1.4256 2.00000 236 -1.3956 2.00000 237 -1.3410 2.00000 238 -1.3065 2.00000 239 -1.2624 2.00000 240 -1.2610 2.00000 241 -1.2215 2.00000 242 -1.2140 2.00000 243 -1.1822 2.00000 244 -1.1808 2.00000 245 -1.1518 2.00000 246 -1.1321 2.00000 247 -1.0758 2.00000 248 -1.0660 2.00000 249 -1.0435 2.00000 250 -1.0157 2.00000 251 -1.0057 2.00000 252 -0.9979 2.00000 253 -0.9537 2.00000 254 -0.9533 2.00000 255 -0.9275 2.00000 256 -0.9206 2.00000 257 -0.9180 2.00000 258 -0.9152 2.00000 259 -0.8941 2.00000 260 -0.8653 2.00000 261 -0.8649 2.00000 262 -0.8595 2.00000 263 -0.8577 2.00000 264 -0.8240 2.00000 265 -0.8164 2.00000 266 -0.7853 2.00000 267 -0.7601 2.00000 268 -0.7440 2.00000 269 -0.7281 2.00000 270 -0.7227 2.00000 271 -0.7078 2.00000 272 -0.6770 2.00000 273 -0.6520 2.00000 274 -0.6497 2.00000 275 -0.6203 2.00000 276 -0.5941 2.00000 277 -0.5543 2.00000 278 -0.4898 2.00000 279 -0.3552 2.00000 280 -0.3545 2.00000 281 5.4821 0.00000 282 5.7259 0.00000 283 5.9548 0.00000 284 5.9998 0.00000 285 6.0540 0.00000 286 6.2280 0.00000 287 6.3629 0.00000 288 6.7165 0.00000 289 7.0005 0.00000 290 7.0156 0.00000 291 7.1639 0.00000 292 7.2217 0.00000 293 7.2424 0.00000 294 7.2952 0.00000 295 7.3378 0.00000 296 7.3818 0.00000 297 7.4016 0.00000 298 7.4040 0.00000 299 7.4583 0.00000 300 7.5833 0.00000 301 7.6191 0.00000 302 7.6655 0.00000 303 7.7682 0.00000 304 7.7728 0.00000 305 7.7885 0.00000 306 7.8537 0.00000 307 7.8899 0.00000 308 7.8973 0.00000 309 7.9073 0.00000 310 7.9891 0.00000 311 8.0097 0.00000 312 8.0580 0.00000 313 8.0773 0.00000 314 8.1293 0.00000 315 8.1321 0.00000 316 8.1509 0.00000 317 8.1594 0.00000 318 8.2313 0.00000 319 8.2368 0.00000 320 8.2735 0.00000 321 8.3001 0.00000 322 8.3390 0.00000 323 8.3806 0.00000 324 8.3807 0.00000 325 8.4190 0.00000 326 8.4341 0.00000 327 8.4679 0.00000 328 8.5489 0.00000 329 8.5715 0.00000 330 8.6105 0.00000 331 8.6207 0.00000 332 8.6629 0.00000 333 8.7156 0.00000 334 8.7707 0.00000 335 8.7732 0.00000 336 8.7910 0.00000 337 8.8041 0.00000 338 8.8591 0.00000 339 8.8770 0.00000 340 8.8945 0.00000 341 8.9121 0.00000 342 8.9216 0.00000 343 8.9371 0.00000 344 9.0464 0.00000 345 9.0563 0.00000 346 9.1069 0.00000 347 9.1755 0.00000 348 9.2197 0.00000 349 9.2251 0.00000 350 9.2348 0.00000 351 9.2630 0.00000 352 9.2673 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.152 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.152 -2.161 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.725 0.000 -0.000 -16.480 0.000 -0.000 -0.001 -0.001 0.000 -16.728 0.001 0.000 -16.482 0.001 -0.001 -0.001 -0.000 0.001 -16.727 -0.000 0.001 -16.481 0.000 0.000 -16.480 0.000 -0.000 -16.230 0.000 -0.000 -0.001 -0.001 0.000 -16.482 0.001 0.000 -16.233 0.001 -0.001 -0.001 -0.000 0.001 -16.481 -0.000 0.001 -16.232 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.224 0.000 0.084 0.014 0.000 -0.073 -0.000 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.400 0.000 0.000 -1.372 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.018 0.084 0.000 3.233 0.004 0.000 -1.240 0.006 0.000 0.000 0.033 -0.014 -0.005 -0.025 0.014 0.000 0.004 3.332 0.000 0.006 -1.322 0.000 0.000 -0.018 -0.008 -0.011 0.000 0.000 -1.372 0.000 0.000 1.355 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.073 0.000 -1.240 0.006 0.000 1.257 -0.015 0.000 0.000 -0.027 0.014 0.004 0.025 -0.000 0.000 0.006 -1.322 0.000 -0.015 1.322 0.000 0.000 0.014 0.008 0.012 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.011 0.000 0.004 0.012 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2997730 Edisp (eV): -12.71540 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.72918 1160.72918 1160.72918 Ewald -5426.94524 -8335.07602 -7295.39018 -0.00000 0.00000 407.32183 Hartree 5823.30542 3871.61542 4331.30228 0.00001 0.00000 271.38580 E(xc) -2509.71318 -2514.28590 -2510.95308 0.00014 0.00002 1.26418 Local -8684.74119 -4036.70751 -5331.10716 0.00180 0.00000 -654.99484 n-local -688.33749 -696.90383 -688.53209 -0.01441 -0.00014 -1.84644 augment 157.14496 170.47804 156.21559 -0.00201 0.00016 -0.68109 Kinetic 10182.37262 10394.97897 10191.20905 0.06248 0.00109 -22.79911 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83155 -14.92377 -13.59833 -0.00000 0.00000 0.34108 ------------------------------------------------------------------------------------- Total -0.01648 -0.09543 -0.12473 0.00000 0.00000 -0.00858 in kB -0.01775 -0.10278 -0.13433 0.00000 0.00000 -0.00924 external pressure = -0.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.63 direct lattice vectors reciprocal lattice vectors 19.738447093 0.000000000 -0.106283379 0.050687531 -0.062536110 0.004639953 9.869223546 7.995380597 -0.053141690 0.000000000 0.125072220 0.000000000 -0.863313779 0.000000000 9.430967333 0.000571229 0.000000000 0.106085952 length of vectors 19.738733236 12.701594716 9.470398910 0.080632004 0.125072220 0.106087490 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.134E-04 0.492E+02 0.127E+03 0.292E-11 -.497E+02 0.568E+00 -.271E-19 0.493E+00 0.384E-02 -.153E-06 -.360E-03 0.127E+03 -.134E-04 -.492E+02 -.127E+03 -.443E-11 0.497E+02 -.568E+00 0.271E-19 -.493E+00 -.384E-02 0.153E-06 0.360E-03 -.133E+03 0.129E-06 0.589E+02 0.133E+03 -.358E-11 -.591E+02 0.657E+00 0.847E-21 0.179E+00 -.183E-02 0.140E-06 -.115E-02 0.133E+03 -.129E-06 -.589E+02 -.133E+03 0.420E-12 0.591E+02 -.657E+00 -.847E-21 -.179E+00 0.183E-02 -.140E-06 0.115E-02 -.350E+02 -.764E+02 -.645E+02 0.345E+02 0.758E+02 0.650E+02 0.480E+00 0.583E+00 -.450E+00 0.156E-02 -.253E-03 0.804E-04 0.350E+02 -.764E+02 0.645E+02 -.345E+02 0.758E+02 -.650E+02 -.480E+00 0.583E+00 0.450E+00 -.156E-02 -.253E-03 -.804E-04 0.350E+02 0.764E+02 0.645E+02 -.345E+02 -.758E+02 -.650E+02 -.480E+00 -.583E+00 0.450E+00 -.156E-02 0.253E-03 -.804E-04 -.350E+02 0.764E+02 -.645E+02 0.345E+02 -.758E+02 0.650E+02 0.480E+00 -.583E+00 -.450E+00 0.156E-02 0.253E-03 0.804E-04 -.706E-12 -.155E-14 -.215E-11 0.218E-12 -.182E-13 0.280E-12 0.237E-29 0.000E+00 0.000E+00 -.245E-12 -.550E-12 -.533E-12 0.218E-15 0.118E-12 0.627E-14 0.359E-12 -.926E-12 0.932E-13 0.505E-28 0.000E+00 0.000E+00 -.101E-11 0.906E-12 -.294E-12 -.478E-13 -.118E-13 -.397E-13 0.195E-11 0.288E-11 -.147E-11 -.505E-28 0.000E+00 0.000E+00 -.165E-12 -.387E-12 0.639E-12 -.445E-12 -.406E-12 0.187E-11 0.180E-11 -.292E-11 -.119E-11 0.410E-28 0.000E+00 0.000E+00 0.174E-11 0.211E-12 0.366E-12 -.154E+01 0.130E+01 0.306E+01 0.150E+01 -.116E+01 -.347E+01 0.491E-01 -.112E+00 0.390E+00 0.111E-03 -.995E-03 -.231E-03 0.154E+01 0.130E+01 -.306E+01 -.150E+01 -.116E+01 0.347E+01 -.491E-01 -.112E+00 -.390E+00 -.111E-03 -.995E-03 0.231E-03 0.154E+01 -.130E+01 -.306E+01 -.150E+01 0.116E+01 0.347E+01 -.491E-01 0.112E+00 -.390E+00 -.111E-03 0.995E-03 0.231E-03 -.154E+01 -.130E+01 0.306E+01 0.150E+01 0.116E+01 -.347E+01 0.491E-01 0.112E+00 0.390E+00 0.111E-03 0.995E-03 -.231E-03 -.553E+02 -.416E+00 -.319E+01 0.543E+02 -.133E+01 0.397E+01 0.104E+01 0.177E+01 -.798E+00 0.307E-02 -.241E-02 -.456E-03 0.553E+02 -.416E+00 0.319E+01 -.543E+02 -.133E+01 -.397E+01 -.104E+01 0.177E+01 0.798E+00 -.307E-02 -.241E-02 0.456E-03 0.553E+02 0.416E+00 0.319E+01 -.543E+02 0.133E+01 -.397E+01 -.104E+01 -.177E+01 0.798E+00 -.307E-02 0.241E-02 0.456E-03 -.553E+02 0.416E+00 -.319E+01 0.543E+02 0.133E+01 0.397E+01 0.104E+01 -.177E+01 -.798E+00 0.307E-02 0.241E-02 -.456E-03 0.485E+02 0.204E+01 0.104E+02 -.510E+02 -.823E+00 -.103E+02 0.240E+01 -.121E+01 -.152E+00 0.865E-03 -.124E-02 -.745E-04 -.485E+02 0.204E+01 -.104E+02 0.510E+02 -.823E+00 0.103E+02 -.240E+01 -.121E+01 0.152E+00 -.865E-03 -.124E-02 0.745E-04 -.485E+02 -.204E+01 -.104E+02 0.510E+02 0.823E+00 0.103E+02 -.240E+01 0.121E+01 0.152E+00 -.865E-03 0.124E-02 0.745E-04 0.485E+02 -.204E+01 0.104E+02 -.510E+02 0.823E+00 -.103E+02 0.240E+01 0.121E+01 -.152E+00 0.865E-03 0.124E-02 -.745E-04 0.128E+02 -.686E-05 -.541E+02 -.132E+02 -.648E-11 0.543E+02 0.405E+00 0.542E-19 -.211E+00 -.196E-02 0.222E-06 -.316E-02 -.128E+02 0.686E-05 0.541E+02 0.132E+02 0.630E-11 -.543E+02 -.405E+00 -.542E-19 0.211E+00 0.196E-02 -.222E-06 0.316E-02 0.321E+02 -.172E-05 0.735E+02 -.327E+02 0.221E-11 -.740E+02 0.601E+00 0.000E+00 0.571E+00 -.909E-03 0.227E-06 -.410E-02 -.321E+02 0.172E-05 -.735E+02 0.327E+02 -.177E-11 0.740E+02 -.601E+00 0.000E+00 -.571E+00 0.909E-03 -.227E-06 0.410E-02 0.190E+02 -.783E+02 0.294E+02 -.192E+02 0.785E+02 -.298E+02 0.293E+00 -.134E+00 0.321E+00 0.171E-02 -.147E-02 0.389E-02 -.190E+02 -.783E+02 -.294E+02 0.192E+02 0.785E+02 0.298E+02 -.293E+00 -.134E+00 -.321E+00 -.171E-02 -.147E-02 -.389E-02 -.190E+02 0.783E+02 -.294E+02 0.192E+02 -.785E+02 0.298E+02 -.293E+00 0.134E+00 -.321E+00 -.171E-02 0.147E-02 -.389E-02 0.190E+02 0.783E+02 0.294E+02 -.192E+02 -.785E+02 -.298E+02 0.293E+00 0.134E+00 0.321E+00 0.171E-02 0.147E-02 0.389E-02 0.252E+02 -.217E+03 0.964E+02 -.352E+02 0.253E+03 -.116E+03 0.101E+02 -.357E+02 0.196E+02 -.165E-03 -.485E-02 0.370E-02 -.252E+02 -.217E+03 -.964E+02 0.352E+02 0.253E+03 0.116E+03 -.101E+02 -.357E+02 -.196E+02 0.166E-03 -.485E-02 -.370E-02 -.252E+02 0.217E+03 -.964E+02 0.352E+02 -.253E+03 0.116E+03 -.101E+02 0.357E+02 -.196E+02 0.165E-03 0.485E-02 -.370E-02 0.252E+02 0.217E+03 0.964E+02 -.352E+02 -.253E+03 -.116E+03 0.101E+02 0.357E+02 0.196E+02 -.166E-03 0.485E-02 0.370E-02 0.656E+01 0.225E+03 0.113E+03 -.152E+02 -.262E+03 -.135E+03 0.865E+01 0.362E+02 0.219E+02 0.555E-02 -.637E-02 -.102E-02 -.656E+01 0.225E+03 -.113E+03 0.152E+02 -.262E+03 0.135E+03 -.865E+01 0.362E+02 -.219E+02 -.555E-02 -.637E-02 0.102E-02 -.656E+01 -.225E+03 -.113E+03 0.152E+02 0.262E+03 0.135E+03 -.865E+01 -.362E+02 -.219E+02 -.555E-02 0.637E-02 0.102E-02 0.656E+01 -.225E+03 0.113E+03 -.152E+02 0.262E+03 -.135E+03 0.865E+01 -.362E+02 0.219E+02 0.555E-02 0.637E-02 -.102E-02 0.353E+02 0.438E+01 -.235E+03 -.497E+02 -.530E+01 0.276E+03 0.144E+02 0.909E+00 -.416E+02 0.463E-02 -.371E-02 0.303E-02 -.353E+02 0.438E+01 0.235E+03 0.497E+02 -.530E+01 -.276E+03 -.144E+02 0.909E+00 0.416E+02 -.463E-02 -.371E-02 -.303E-02 -.353E+02 -.438E+01 0.235E+03 0.497E+02 0.530E+01 -.276E+03 -.144E+02 -.909E+00 0.416E+02 -.463E-02 0.371E-02 -.303E-02 0.353E+02 -.438E+01 -.235E+03 -.497E+02 0.530E+01 0.276E+03 0.144E+02 -.909E+00 -.416E+02 0.463E-02 0.371E-02 0.303E-02 -.117E+02 -.201E+03 0.106E+03 0.324E+01 0.235E+03 -.124E+03 0.851E+01 -.339E+02 0.177E+02 0.151E-02 -.604E-03 -.331E-02 0.117E+02 -.201E+03 -.106E+03 -.324E+01 0.235E+03 0.124E+03 -.851E+01 -.339E+02 -.177E+02 -.151E-02 -.604E-03 0.331E-02 0.117E+02 0.201E+03 -.106E+03 -.324E+01 -.235E+03 0.124E+03 -.851E+01 0.339E+02 -.177E+02 -.151E-02 0.604E-03 0.331E-02 -.117E+02 0.201E+03 0.106E+03 0.324E+01 -.235E+03 -.124E+03 0.851E+01 0.339E+02 0.177E+02 0.151E-02 0.604E-03 -.331E-02 0.142E+02 0.195E+03 0.108E+03 -.249E+02 -.227E+03 -.125E+03 0.108E+02 0.324E+02 0.176E+02 -.621E-03 0.256E-02 -.224E-02 -.142E+02 0.195E+03 -.108E+03 0.249E+02 -.227E+03 0.125E+03 -.108E+02 0.324E+02 -.176E+02 0.621E-03 0.256E-02 0.224E-02 -.142E+02 -.195E+03 -.108E+03 0.249E+02 0.227E+03 0.125E+03 -.108E+02 -.324E+02 -.176E+02 0.621E-03 -.256E-02 0.224E-02 0.142E+02 -.195E+03 0.108E+03 -.249E+02 0.227E+03 -.125E+03 0.108E+02 -.324E+02 0.176E+02 -.621E-03 -.256E-02 -.224E-02 0.286E+02 -.231E+01 -.219E+03 -.410E+02 0.309E+01 0.258E+03 0.125E+02 -.761E+00 -.388E+02 0.138E-02 -.302E-02 -.292E-02 -.286E+02 -.231E+01 0.219E+03 0.410E+02 0.309E+01 -.258E+03 -.125E+02 -.761E+00 0.388E+02 -.138E-02 -.302E-02 0.292E-02 -.286E+02 0.231E+01 0.219E+03 0.410E+02 -.309E+01 -.258E+03 -.125E+02 0.761E+00 0.388E+02 -.138E-02 0.302E-02 0.292E-02 0.286E+02 0.231E+01 -.219E+03 -.410E+02 -.309E+01 0.258E+03 0.125E+02 0.761E+00 -.388E+02 0.138E-02 0.302E-02 -.292E-02 -.246E+03 -.491E+02 -.112E+02 0.287E+03 0.556E+02 0.152E+02 -.404E+02 -.653E+01 -.396E+01 0.103E-02 -.115E-02 0.121E-02 0.246E+03 -.490E+02 0.112E+02 -.287E+03 0.556E+02 -.152E+02 0.404E+02 -.653E+01 0.396E+01 -.103E-02 -.115E-02 -.121E-02 0.246E+03 0.491E+02 0.112E+02 -.287E+03 -.556E+02 -.152E+02 0.404E+02 0.653E+01 0.396E+01 -.103E-02 0.115E-02 -.121E-02 -.246E+03 0.490E+02 -.112E+02 0.287E+03 -.556E+02 0.152E+02 -.404E+02 0.653E+01 -.396E+01 0.103E-02 0.115E-02 0.121E-02 -.272E+03 0.179E+02 -.110E+01 0.319E+03 -.194E+02 0.194E+01 -.470E+02 0.143E+01 -.872E+00 0.564E-04 -.233E-02 0.153E-02 0.272E+03 0.179E+02 0.110E+01 -.319E+03 -.194E+02 -.194E+01 0.470E+02 0.143E+01 0.872E+00 -.559E-04 -.233E-02 -.153E-02 0.272E+03 -.179E+02 0.110E+01 -.319E+03 0.194E+02 -.194E+01 0.470E+02 -.143E+01 0.872E+00 -.564E-04 0.233E-02 -.153E-02 -.272E+03 -.179E+02 -.110E+01 0.319E+03 0.194E+02 0.194E+01 -.470E+02 -.143E+01 -.872E+00 0.559E-04 0.233E-02 0.153E-02 -.778E+01 -.349E-05 -.116E+03 -.613E+01 -.128E-11 0.829E+02 0.139E+02 -.542E-19 0.327E+02 0.429E-02 -.224E-06 0.245E-02 0.778E+01 0.349E-05 0.116E+03 0.613E+01 -.235E-11 -.829E+02 -.139E+02 0.542E-19 -.327E+02 -.429E-02 0.224E-06 -.245E-02 -.377E-01 0.239E-05 -.106E+03 -.403E+01 -.326E-11 0.725E+02 0.405E+01 0.000E+00 0.331E+02 -.350E-02 -.877E-08 -.341E-03 0.377E-01 -.239E-05 0.106E+03 0.403E+01 0.338E-11 -.725E+02 -.405E+01 0.000E+00 -.331E+02 0.350E-02 0.877E-08 0.341E-03 0.226E+02 0.522E+02 -.581E+00 -.281E+02 -.198E+02 -.869E+01 0.551E+01 -.324E+02 0.928E+01 -.138E-02 -.427E-03 0.949E-03 -.226E+02 0.522E+02 0.581E+00 0.281E+02 -.198E+02 0.869E+01 -.551E+01 -.324E+02 -.928E+01 0.138E-02 -.427E-03 -.949E-03 -.226E+02 -.522E+02 0.581E+00 0.281E+02 0.198E+02 0.869E+01 -.551E+01 0.324E+02 -.928E+01 0.138E-02 0.427E-03 -.949E-03 0.226E+02 -.522E+02 -.581E+00 -.281E+02 0.198E+02 -.869E+01 0.551E+01 0.324E+02 0.928E+01 -.138E-02 0.427E-03 0.949E-03 0.193E+02 -.107E+03 0.145E+03 -.553E+02 0.101E+03 -.163E+03 0.360E+02 0.628E+01 0.172E+02 0.270E-02 0.114E-02 -.563E-02 -.193E+02 -.107E+03 -.145E+03 0.553E+02 0.101E+03 0.163E+03 -.360E+02 0.628E+01 -.172E+02 -.270E-02 0.114E-02 0.563E-02 -.193E+02 0.107E+03 -.145E+03 0.553E+02 -.101E+03 0.163E+03 -.360E+02 -.628E+01 -.172E+02 -.270E-02 -.114E-02 0.563E-02 0.193E+02 0.107E+03 0.145E+03 -.553E+02 -.101E+03 -.163E+03 0.360E+02 -.628E+01 0.172E+02 0.270E-02 -.114E-02 -.563E-02 0.235E+02 0.113E+03 0.876E+02 -.607E+02 -.101E+03 -.867E+02 0.372E+02 -.113E+02 -.847E+00 -.134E-02 -.805E-02 -.100E-02 -.235E+02 0.113E+03 -.876E+02 0.607E+02 -.101E+03 0.867E+02 -.372E+02 -.113E+02 0.847E+00 0.134E-02 -.805E-02 0.100E-02 -.235E+02 -.113E+03 -.876E+02 0.607E+02 0.101E+03 0.867E+02 -.372E+02 0.113E+02 0.847E+00 0.134E-02 0.805E-02 0.100E-02 0.235E+02 -.113E+03 0.876E+02 -.607E+02 0.101E+03 -.867E+02 0.372E+02 0.113E+02 -.847E+00 -.134E-02 0.805E-02 -.100E-02 -.186E+02 0.340E+02 -.284E+02 0.397E+02 -.119E+02 0.411E+02 -.211E+02 -.221E+02 -.127E+02 -.983E-03 -.168E-02 -.313E-02 0.186E+02 0.340E+02 0.284E+02 -.397E+02 -.119E+02 -.411E+02 0.211E+02 -.221E+02 0.127E+02 0.983E-03 -.168E-02 0.313E-02 0.186E+02 -.340E+02 0.284E+02 -.397E+02 0.119E+02 -.411E+02 0.211E+02 0.221E+02 0.127E+02 0.983E-03 0.168E-02 0.313E-02 -.186E+02 -.340E+02 -.284E+02 0.397E+02 0.119E+02 0.411E+02 -.211E+02 0.221E+02 -.127E+02 -.983E-03 0.168E-02 -.313E-02 0.347E+02 -.359E-05 -.489E+02 -.630E+02 -.578E-11 0.262E+02 0.282E+02 -.271E-19 0.226E+02 -.680E-03 -.137E-06 0.782E-02 -.347E+02 0.359E-05 0.489E+02 0.630E+02 0.391E-11 -.262E+02 -.282E+02 0.271E-19 -.226E+02 0.680E-03 0.137E-06 -.782E-02 -.724E+02 -.465E-05 -.364E+02 0.803E+02 -.427E-12 0.379E+02 -.788E+01 0.000E+00 -.147E+01 -.273E-03 -.564E-07 0.179E-03 0.724E+02 0.465E-05 0.364E+02 -.803E+02 -.744E-13 -.379E+02 0.788E+01 0.000E+00 0.147E+01 0.273E-03 0.564E-07 -.179E-03 0.321E+02 -.494E-06 -.915E+02 -.362E+02 0.767E-15 0.990E+02 0.406E+01 0.000E+00 -.744E+01 0.156E-03 0.268E-07 0.415E-03 -.321E+02 0.494E-06 0.915E+02 0.362E+02 -.578E-12 -.990E+02 -.406E+01 0.000E+00 0.744E+01 -.156E-03 -.268E-07 -.415E-03 -.531E+02 0.262E-05 -.386E+02 0.598E+02 -.924E-12 0.415E+02 -.675E+01 -.847E-21 -.288E+01 -.128E-03 -.116E-07 0.311E-03 0.531E+02 -.262E-05 0.386E+02 -.598E+02 0.652E-12 -.415E+02 0.675E+01 0.847E-21 0.288E+01 0.128E-03 0.116E-07 -.311E-03 0.484E+02 0.794E-06 -.884E+02 -.536E+02 -.649E-12 0.951E+02 0.521E+01 0.000E+00 -.663E+01 -.229E-03 0.220E-07 0.501E-04 -.484E+02 -.794E-06 0.884E+02 0.536E+02 0.668E-12 -.951E+02 -.521E+01 0.000E+00 0.663E+01 0.229E-03 -.220E-07 -.501E-04 -.365E+02 0.277E+02 -.475E+02 0.409E+02 -.297E+02 0.526E+02 -.443E+01 0.198E+01 -.506E+01 -.119E-03 -.740E-04 -.211E-04 0.365E+02 0.277E+02 0.475E+02 -.409E+02 -.297E+02 -.526E+02 0.443E+01 0.198E+01 0.506E+01 0.119E-03 -.740E-04 0.211E-04 0.365E+02 -.277E+02 0.475E+02 -.409E+02 0.297E+02 -.526E+02 0.443E+01 -.198E+01 0.506E+01 0.119E-03 0.740E-04 0.211E-04 -.365E+02 -.277E+02 -.475E+02 0.409E+02 0.297E+02 0.526E+02 -.443E+01 -.198E+01 -.506E+01 -.119E-03 0.740E-04 -.211E-04 0.400E+02 0.655E+02 0.202E+02 -.441E+02 -.716E+02 -.221E+02 0.412E+01 0.611E+01 0.194E+01 -.264E-03 -.130E-03 -.906E-04 -.400E+02 0.655E+02 -.202E+02 0.441E+02 -.716E+02 0.221E+02 -.412E+01 0.611E+01 -.194E+01 0.264E-03 -.130E-03 0.906E-04 -.400E+02 -.655E+02 -.202E+02 0.441E+02 0.716E+02 0.221E+02 -.412E+01 -.611E+01 -.194E+01 0.264E-03 0.130E-03 0.906E-04 0.400E+02 -.655E+02 0.202E+02 -.441E+02 0.716E+02 -.221E+02 0.412E+01 -.611E+01 0.194E+01 -.264E-03 0.130E-03 -.906E-04 -.619E+02 -.177E+02 0.471E+02 0.688E+02 0.172E+02 -.509E+02 -.690E+01 0.475E+00 0.378E+01 -.318E-04 -.963E-04 -.151E-03 0.619E+02 -.177E+02 -.471E+02 -.688E+02 0.172E+02 0.509E+02 0.690E+01 0.475E+00 -.378E+01 0.318E-04 -.964E-04 0.151E-03 0.619E+02 0.177E+02 -.471E+02 -.688E+02 -.172E+02 0.509E+02 0.690E+01 -.475E+00 -.378E+01 0.318E-04 0.963E-04 0.151E-03 -.619E+02 0.177E+02 0.471E+02 0.688E+02 -.172E+02 -.509E+02 -.690E+01 -.475E+00 0.378E+01 -.318E-04 0.964E-04 -.151E-03 -.216E+02 -.459E+02 -.243E+02 0.231E+02 0.495E+02 0.311E+02 -.155E+01 -.359E+01 -.681E+01 0.425E-03 0.923E-04 -.252E-03 0.216E+02 -.459E+02 0.243E+02 -.231E+02 0.495E+02 -.311E+02 0.155E+01 -.359E+01 0.681E+01 -.425E-03 0.922E-04 0.252E-03 0.216E+02 0.459E+02 0.243E+02 -.231E+02 -.495E+02 -.311E+02 0.155E+01 0.359E+01 0.681E+01 -.425E-03 -.923E-04 0.252E-03 -.216E+02 0.459E+02 -.243E+02 0.231E+02 -.495E+02 0.311E+02 -.155E+01 0.359E+01 -.681E+01 0.425E-03 -.922E-04 -.252E-03 -.482E+02 0.232E+02 0.647E+02 0.532E+02 -.228E+02 -.714E+02 -.500E+01 -.463E+00 0.669E+01 -.831E-04 -.894E-03 -.159E-03 0.482E+02 0.232E+02 -.647E+02 -.532E+02 -.228E+02 0.714E+02 0.500E+01 -.463E+00 -.669E+01 0.832E-04 -.894E-03 0.159E-03 0.482E+02 -.232E+02 -.647E+02 -.532E+02 0.228E+02 0.714E+02 0.500E+01 0.463E+00 -.669E+01 0.831E-04 0.894E-03 0.159E-03 -.482E+02 -.232E+02 0.647E+02 0.532E+02 0.228E+02 -.714E+02 -.500E+01 0.463E+00 0.669E+01 -.832E-04 0.894E-03 -.159E-03 -.367E+02 0.552E+02 -.238E+02 0.402E+02 -.598E+02 0.295E+02 -.344E+01 0.457E+01 -.579E+01 -.299E-03 -.286E-03 -.214E-03 0.367E+02 0.552E+02 0.238E+02 -.402E+02 -.598E+02 -.295E+02 0.344E+01 0.457E+01 0.579E+01 0.299E-03 -.286E-03 0.214E-03 0.367E+02 -.552E+02 0.238E+02 -.402E+02 0.598E+02 -.295E+02 0.344E+01 -.457E+01 0.579E+01 0.299E-03 0.286E-03 0.214E-03 -.367E+02 -.552E+02 -.238E+02 0.402E+02 0.598E+02 0.295E+02 -.344E+01 -.457E+01 -.579E+01 -.299E-03 0.286E-03 -.214E-03 -.295E+01 0.799E+02 -.312E+01 0.367E+01 -.876E+02 0.254E+01 -.757E+00 0.765E+01 0.576E+00 -.301E-03 0.273E-04 -.175E-03 0.295E+01 0.799E+02 0.312E+01 -.367E+01 -.876E+02 -.254E+01 0.757E+00 0.765E+01 -.576E+00 0.301E-03 0.273E-04 0.175E-03 0.295E+01 -.799E+02 0.312E+01 -.367E+01 0.876E+02 -.254E+01 0.757E+00 -.765E+01 -.576E+00 0.301E-03 -.273E-04 0.175E-03 -.295E+01 -.799E+02 -.312E+01 0.367E+01 0.876E+02 0.254E+01 -.757E+00 -.765E+01 0.576E+00 -.301E-03 -.273E-04 -.175E-03 0.453E+02 -.101E+02 0.209E+02 -.521E+02 0.118E+02 -.247E+02 0.673E+01 -.174E+01 0.377E+01 -.536E-04 -.339E-03 -.180E-03 -.453E+02 -.101E+02 -.209E+02 0.521E+02 0.118E+02 0.247E+02 -.673E+01 -.174E+01 -.377E+01 0.536E-04 -.339E-03 0.181E-03 -.453E+02 0.101E+02 -.209E+02 0.521E+02 -.118E+02 0.247E+02 -.673E+01 0.174E+01 -.377E+01 0.536E-04 0.339E-03 0.180E-03 0.453E+02 0.101E+02 0.209E+02 -.521E+02 -.118E+02 -.247E+02 0.673E+01 0.174E+01 0.377E+01 -.536E-04 0.339E-03 -.181E-03 -.591E+02 -.463E-05 0.161E+02 0.661E+02 0.275E-12 -.186E+02 -.704E+01 0.424E-21 0.246E+01 0.798E-03 -.444E-07 0.415E-03 0.591E+02 0.463E-05 -.161E+02 -.661E+02 -.354E-12 0.186E+02 0.704E+01 -.424E-21 -.246E+01 -.798E-03 0.444E-07 -.415E-03 0.133E+02 -.846E-06 -.789E+02 -.137E+02 -.938E-12 0.870E+02 0.414E+00 0.000E+00 -.810E+01 0.939E-04 0.844E-08 0.168E-03 -.133E+02 0.846E-06 0.789E+02 0.137E+02 0.533E-12 -.870E+02 -.414E+00 0.000E+00 0.810E+01 -.939E-04 -.844E-08 -.168E-03 ----------------------------------------------------------------------------------------------- -.492E-10 -.465E-10 0.245E-10 -.478E-12 -.851E-12 0.341E-12 -.266E-13 -.142E-13 0.533E-14 -.547E-11 -.202E-10 0.694E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37895 0.00000 3.90414 -0.000166 -0.000000 -0.004499 5.49619 0.00000 5.42055 0.000166 -0.000000 0.004499 2.97006 0.00000 8.74589 0.001732 -0.000000 0.005977 15.90508 0.00000 0.57880 -0.001732 -0.000000 -0.005977 22.86448 4.95634 7.81912 0.000456 -0.005891 -0.002155 15.74910 4.95634 1.39928 -0.000456 -0.005891 0.002155 5.87987 3.03904 1.45242 -0.000456 0.005891 0.002155 12.99526 3.03904 7.87226 0.000456 0.005891 -0.002155 9.43757 0.00000 4.66234 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50295 3.99769 4.68891 0.000000 -0.000000 -0.000000 14.37218 3.99769 4.63577 0.000000 -0.000000 -0.000000 19.55591 4.00384 2.21076 0.001040 0.008251 -0.011120 19.05767 4.00384 7.00764 -0.001040 0.008251 0.011120 9.18845 3.99155 7.06078 -0.001040 -0.008251 0.011120 9.68669 3.99155 2.26390 0.001040 -0.008251 -0.011120 21.19559 5.27907 4.75793 0.014948 0.007225 -0.005666 17.41799 5.27907 4.46047 -0.014948 0.007225 0.005666 7.54877 2.71632 4.51361 -0.014948 -0.007225 0.005666 11.32637 2.71632 4.81108 0.014948 -0.007225 -0.005666 16.94628 2.72800 9.22595 -0.024940 -0.004421 -0.004292 21.66730 2.72800 -0.00755 0.024940 -0.004421 0.004292 11.79808 5.26738 0.04559 0.024940 0.004421 0.004292 7.07706 5.26738 9.27909 -0.024940 0.004421 -0.004292 3.87438 0.00000 2.53223 -0.003831 -0.000000 0.009000 15.00075 0.00000 6.79245 0.003831 -0.000000 -0.009000 2.23610 0.00000 5.69633 -0.002998 -0.000000 0.009891 16.63903 0.00000 3.62836 0.002998 -0.000000 -0.009891 23.23811 6.21231 1.16857 0.000618 0.000086 -0.007172 15.37547 6.21231 8.04983 -0.000618 0.000086 0.007172 5.50625 1.78307 8.10297 -0.000618 -0.000086 0.007172 13.36889 1.78307 1.22172 0.000618 -0.000086 -0.007172 20.33547 3.85533 8.57427 -0.000765 -0.006456 0.002278 18.27811 3.85533 0.64413 0.000765 -0.006456 -0.002278 8.40889 4.14005 0.69727 0.000765 0.006456 -0.002278 10.46625 4.14005 8.62741 -0.000765 0.006456 0.002278 20.78741 4.15304 3.88718 -0.007960 -0.009329 -0.002539 17.82617 4.15304 5.33122 0.007960 -0.009329 0.002539 7.95695 3.84234 5.38437 0.007960 0.009329 0.002539 10.91818 3.84234 3.94032 -0.007960 0.009329 -0.002539 20.61476 5.11715 6.10305 -0.013945 0.002486 0.003179 17.99882 5.11715 3.11535 0.013945 0.002486 -0.003179 8.12959 2.87823 3.16849 0.013945 -0.002486 -0.003179 10.74554 2.87823 6.15619 -0.013945 -0.002486 0.003179 20.75101 6.57655 4.14180 0.004290 0.004696 0.009946 17.86257 6.57655 5.07660 -0.004290 0.004696 -0.009946 7.99335 1.41883 5.12974 -0.004290 -0.004696 -0.009946 10.88178 1.41883 4.19495 0.004290 -0.004696 0.009946 20.28671 1.43877 8.83735 0.006344 0.005729 0.005254 18.32687 1.43877 0.38105 -0.006344 0.005729 -0.005254 8.45764 6.55661 0.43420 -0.006344 -0.005729 -0.005254 10.41749 6.55661 8.89049 0.006344 -0.005729 0.005254 21.13343 2.91528 1.37506 0.004294 0.006584 -0.009338 17.48015 2.91528 7.84334 -0.004294 0.006584 0.009338 7.61092 5.08010 7.89648 -0.004294 -0.006584 0.009338 11.26421 5.08010 1.42820 0.004294 -0.006584 -0.009338 22.68175 5.35316 4.86277 -0.003618 0.002274 -0.009408 15.93183 5.35316 4.35563 0.003618 0.002274 0.009408 6.06261 2.64222 4.40878 0.003618 -0.002274 0.009408 12.81253 2.64222 4.91591 -0.003618 -0.002274 -0.009408 3.39954 2.67924 0.11508 -0.033845 0.001992 -0.002873 15.47559 2.67924 9.20960 0.033845 0.001992 0.002873 25.34482 5.31615 9.15646 0.033845 -0.001992 0.002873 13.26876 5.31615 0.06194 -0.033845 -0.001992 -0.002873 0.71229 0.00000 1.95487 -0.033111 -0.000000 -0.038520 18.16284 0.00000 7.36981 0.033111 -0.000000 0.038520 9.97315 0.00000 6.62008 -0.011860 -0.000000 -0.011594 8.90198 0.00000 2.70461 0.011860 -0.000000 0.011594 3.59994 2.75192 6.07689 -0.017354 -0.007257 -0.016522 15.27520 2.75192 3.24780 0.017354 -0.007257 0.016522 25.14442 5.24346 3.19466 0.017354 0.007257 0.016522 13.46916 5.24346 6.02374 -0.017354 0.007257 -0.016522 20.26206 5.81657 1.50996 -0.013046 -0.009663 0.009588 18.35152 5.81657 7.70844 0.013046 -0.009663 -0.009588 8.48230 2.17881 7.76158 0.013046 0.009663 -0.009588 10.39284 2.17881 1.56310 -0.013046 0.009663 0.009588 19.73987 2.24524 6.13460 -0.009115 0.016171 -0.008543 18.87371 2.24524 3.08380 0.009115 0.016171 0.008543 9.00448 5.75014 3.13694 0.009115 -0.016171 0.008543 9.87065 5.75014 6.18774 -0.009115 -0.016171 -0.008543 3.59262 2.98136 3.16764 0.001984 0.016114 0.009999 15.28252 2.98136 6.15704 -0.001984 0.016114 -0.009999 25.15174 5.01402 6.10390 -0.001984 -0.016114 -0.009999 13.46184 5.01402 3.11450 0.001984 -0.016114 0.009999 12.23281 0.00000 7.91113 -0.030526 -0.000000 -0.022585 6.64232 0.00000 1.41356 0.030526 -0.000000 0.022585 1.67546 0.00000 2.15158 0.020119 -0.000000 0.010448 17.19967 0.00000 7.17311 -0.020119 -0.000000 -0.010448 0.25798 0.00000 2.81327 -0.001175 -0.000000 0.028084 18.61715 0.00000 6.51141 0.001175 -0.000000 -0.028084 10.88673 0.00000 7.02481 0.025440 -0.000000 0.002136 7.98840 0.00000 2.29987 -0.025440 -0.000000 -0.002136 9.37656 0.00000 7.38696 -0.010145 -0.000000 0.005548 9.49858 0.00000 1.93772 0.010145 -0.000000 -0.005548 4.23128 2.44490 6.79795 0.001873 -0.003646 0.018157 14.64386 2.44490 2.52673 -0.001873 -0.003646 -0.018157 24.51308 5.55048 2.47359 -0.001873 0.003646 -0.018157 14.10050 5.55048 6.74481 0.001873 0.003646 0.018157 3.07702 1.94426 5.83304 0.012899 0.006272 0.002469 15.79811 1.94426 3.49165 -0.012899 0.006272 -0.002469 25.66734 6.05112 3.43851 -0.012899 -0.006272 -0.002469 12.94624 6.05112 5.77989 0.012899 -0.006272 0.002469 21.13832 5.76006 1.05756 0.005498 0.000110 -0.000841 17.47526 5.76006 8.16084 -0.005498 0.000110 0.000841 7.60604 2.23532 8.21398 -0.005498 -0.000110 0.000841 11.26909 2.23532 1.11070 0.005498 -0.000110 -0.000841 20.47817 6.26396 2.36466 -0.006789 0.004172 0.007085 18.13541 6.26396 6.85374 0.006789 0.004172 -0.007085 8.26618 1.73142 6.90688 0.006789 -0.004172 -0.007085 10.60895 1.73142 2.41780 -0.006789 -0.004172 0.007085 20.34286 2.29207 5.36844 -0.001116 0.007325 0.003311 18.27072 2.29207 3.84996 0.001116 0.007325 -0.003311 8.40150 5.70331 3.90310 0.001116 -0.007325 -0.003311 10.47364 5.70331 5.42158 -0.001116 -0.007325 0.003311 20.17691 1.69346 6.82008 0.018240 -0.008376 -0.010753 18.43667 1.69346 2.39832 -0.018240 -0.008376 0.010753 8.56744 6.30192 2.45147 -0.018240 0.008376 0.010753 10.30769 6.30192 6.87322 0.018240 0.008376 -0.010753 3.68188 1.99893 3.08754 -0.009889 -0.005440 -0.001700 15.19325 1.99893 6.23715 0.009889 -0.005440 0.001700 25.06248 5.99645 6.18401 0.009889 0.005440 0.001700 13.55110 5.99645 3.03439 -0.009889 0.005440 -0.001700 22.48773 3.18539 2.58756 0.009278 -0.005013 -0.002419 16.12585 3.18539 6.63084 -0.009278 -0.005013 0.002419 6.25662 4.80999 6.68398 -0.009278 0.005013 0.002419 12.61851 4.80999 2.64070 0.009278 0.005013 -0.002419 13.17935 0.00000 7.61171 0.024989 -0.000000 -0.003774 5.69578 0.00000 1.71298 -0.024989 -0.000000 0.003774 12.20986 0.00000 8.89267 0.006115 -0.000000 -0.002817 6.66527 0.00000 0.43201 -0.006115 -0.000000 0.002817 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2130367468 eV energy without entropy= -689.2130367468 energy(sigma->0) = -689.21303675 d Force = 0.2008856E-03[ 0.194E-03, 0.208E-03] d Energy = 0.2012518E-03-0.366E-06 d Force =-0.3409136E+00[-0.341E+00,-0.341E+00] d Ewald =-0.2280631E+00-0.113E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000201 1 .order -0.000202 -0.000209 -0.000195 (g-gl).g = 0.250E-02 g.g = 0.224E-02 gl.gl = 0.170E-02 g(Force) = 0.223E-02 g(Stress)= 0.972E-05 ortho =-0.171E-03 gamma = 1.47723 trial = 0.10495 opt step = 0.41980 (harmonic = 1.58064) maximal distance =0.00165840 next E = -689.214409 (d E = -0.00157) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4819714E-04 (-0.9007965E-02) number of electron 559.9999943 magnetization augmentation part 35.1096414 magnetization free energy = -0.676497586196E+03 energy without entropy= -0.676497586196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1647678E-03 (-0.2047867E-03) number of electron 559.9999943 magnetization augmentation part 35.1107684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 0.9152 free energy = -0.676497750964E+03 energy without entropy= -0.676497750964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1417477E-04 (-0.4627675E-05) number of electron 559.9999943 magnetization augmentation part 35.1109060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4342 1.0969 1.7714 free energy = -0.676497736789E+03 energy without entropy= -0.676497736789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.3442510E-05 (-0.3017526E-05) number of electron 559.9999943 magnetization augmentation part 35.1109060 magnetization free energy = -0.676497733347E+03 energy without entropy= -0.676497733347E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2616 2 -35.2616 3 -34.9029 4 -34.9029 5 -34.8104 6 -34.8104 7 -34.8104 8 -34.8104 9 -38.9054 10 -38.9436 11 -38.8351 12 -38.8351 13 -38.8337 14 -38.8337 15 -38.8337 16 -38.8337 17 -95.0187 18 -95.0187 19 -95.0187 20 -95.0187 21 -94.6927 22 -94.6927 23 -94.6927 24 -94.6927 25 -93.7533 26 -93.7533 27 -93.2083 28 -93.2083 29 -93.0886 30 -93.0886 31 -93.0886 32 -93.0886 33 -74.2746 34 -74.2746 35 -74.2746 36 -74.2746 37 -74.5432 38 -74.5432 39 -74.5432 40 -74.5432 41 -74.4940 42 -74.4940 43 -74.4940 44 -74.4940 45 -74.6985 46 -74.6985 47 -74.6985 48 -74.6985 49 -74.4102 50 -74.4102 51 -74.4102 52 -74.4102 53 -74.3612 54 -74.3612 55 -74.3612 56 -74.3612 57 -74.6015 58 -74.6015 59 -74.6015 60 -74.6015 61 -74.0276 62 -74.0276 63 -74.0276 64 -74.0276 65 -75.0184 66 -75.0184 67 -74.6824 68 -74.6824 69 -74.9291 70 -74.9291 71 -74.9291 72 -74.9291 73 -74.6970 74 -74.6970 75 -74.6970 76 -74.6970 77 -75.2511 78 -75.2511 79 -75.2511 80 -75.2511 81 -74.9345 82 -74.9345 83 -74.9345 84 -74.9345 85 -74.9145 86 -74.9145 87 -38.5273 88 -38.5273 89 -38.9375 90 -38.9375 91 -37.8328 92 -37.8328 93 -38.7624 94 -38.7624 95 -38.0604 96 -38.0605 97 -38.0604 98 -38.0605 99 -38.3957 100 -38.3958 101 -38.3957 102 -38.3958 103 -38.1057 104 -38.1058 105 -38.1057 106 -38.1058 107 -38.3124 108 -38.3124 109 -38.3124 110 -38.3124 111 -38.9402 112 -38.9402 113 -38.9402 114 -38.9402 115 -38.7537 116 -38.7537 117 -38.7537 118 -38.7537 119 -38.4302 120 -38.4301 121 -38.4302 122 -38.4301 123 -38.2380 124 -38.2379 125 -38.2380 126 -38.2379 127 -38.4221 128 -38.4221 129 -38.5569 130 -38.5569 E-fermi : -0.0432 XC(G=0): -8.6697 alpha+bet : -7.9198 Fermi energy: -0.0432151585 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9861 2.00000 2 -27.9861 2.00000 3 -27.6458 2.00000 4 -27.6457 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5415 2.00000 9 -23.4756 2.00000 10 -23.4661 2.00000 11 -23.4069 2.00000 12 -23.4037 2.00000 13 -23.1143 2.00000 14 -23.1088 2.00000 15 -23.0540 2.00000 16 -23.0492 2.00000 17 -20.0060 2.00000 18 -19.9725 2.00000 19 -19.9415 2.00000 20 -19.9027 2.00000 21 -19.7782 2.00000 22 -19.7558 2.00000 23 -19.7287 2.00000 24 -19.7268 2.00000 25 -19.6884 2.00000 26 -19.6620 2.00000 27 -19.6278 2.00000 28 -19.6254 2.00000 29 -19.5533 2.00000 30 -19.5428 2.00000 31 -19.5369 2.00000 32 -19.5365 2.00000 33 -19.5297 2.00000 34 -19.5017 2.00000 35 -19.4887 2.00000 36 -19.4790 2.00000 37 -19.3087 2.00000 38 -19.2767 2.00000 39 -19.2303 2.00000 40 -19.2297 2.00000 41 -19.2200 2.00000 42 -19.2121 2.00000 43 -19.1865 2.00000 44 -19.1858 2.00000 45 -19.1806 2.00000 46 -19.1775 2.00000 47 -19.1208 2.00000 48 -19.1073 2.00000 49 -19.0914 2.00000 50 -19.0552 2.00000 51 -18.9594 2.00000 52 -18.9248 2.00000 53 -18.9194 2.00000 54 -18.9162 2.00000 55 -18.8766 2.00000 56 -18.8621 2.00000 57 -18.8597 2.00000 58 -18.8586 2.00000 59 -18.8198 2.00000 60 -18.7997 2.00000 61 -18.7633 2.00000 62 -18.7395 2.00000 63 -13.4303 2.00000 64 -13.4288 2.00000 65 -12.8706 2.00000 66 -12.8652 2.00000 67 -12.8001 2.00000 68 -12.7972 2.00000 69 -12.7279 2.00000 70 -12.7256 2.00000 71 -11.4991 2.00000 72 -11.4989 2.00000 73 -11.4927 2.00000 74 -11.4904 2.00000 75 -11.4599 2.00000 76 -11.4599 2.00000 77 -11.1836 2.00000 78 -11.1787 2.00000 79 -11.1593 2.00000 80 -11.1540 2.00000 81 -11.1522 2.00000 82 -11.1490 2.00000 83 -11.1283 2.00000 84 -11.1233 2.00000 85 -11.0978 2.00000 86 -11.0939 2.00000 87 -11.0680 2.00000 88 -11.0641 2.00000 89 -11.0450 2.00000 90 -11.0406 2.00000 91 -11.0382 2.00000 92 -11.0382 2.00000 93 -11.0289 2.00000 94 -11.0270 2.00000 95 -9.4848 2.00000 96 -9.3094 2.00000 97 -9.2794 2.00000 98 -9.1040 2.00000 99 -9.0694 2.00000 100 -8.8285 2.00000 101 -8.8204 2.00000 102 -8.6718 2.00000 103 -8.0806 2.00000 104 -7.9223 2.00000 105 -7.8622 2.00000 106 -7.7057 2.00000 107 -7.7020 2.00000 108 -7.6684 2.00000 109 -7.6454 2.00000 110 -7.6118 2.00000 111 -7.5882 2.00000 112 -7.5220 2.00000 113 -7.4804 2.00000 114 -7.4515 2.00000 115 -7.4395 2.00000 116 -7.4352 2.00000 117 -7.4005 2.00000 118 -7.3400 2.00000 119 -7.3264 2.00000 120 -7.2962 2.00000 121 -7.2505 2.00000 122 -7.1806 2.00000 123 -7.1703 2.00000 124 -7.0607 2.00000 125 -7.0268 2.00000 126 -6.9668 2.00000 127 -6.9615 2.00000 128 -6.8564 2.00000 129 -6.7916 2.00000 130 -6.7439 2.00000 131 -6.6511 2.00000 132 -6.6495 2.00000 133 -6.6395 2.00000 134 -6.5962 2.00000 135 -6.5670 2.00000 136 -6.5244 2.00000 137 -6.3786 2.00000 138 -6.3726 2.00000 139 -6.3426 2.00000 140 -6.2416 2.00000 141 -6.2168 2.00000 142 -6.2032 2.00000 143 -6.0947 2.00000 144 -6.0847 2.00000 145 -5.9406 2.00000 146 -5.9401 2.00000 147 -5.7501 2.00000 148 -5.7075 2.00000 149 -5.3473 2.00000 150 -5.3088 2.00000 151 -5.1728 2.00000 152 -5.1505 2.00000 153 -4.9381 2.00000 154 -4.8575 2.00000 155 -4.8556 2.00000 156 -4.8486 2.00000 157 -4.7730 2.00000 158 -4.6762 2.00000 159 -4.6151 2.00000 160 -4.5847 2.00000 161 -4.5749 2.00000 162 -4.5138 2.00000 163 -4.4433 2.00000 164 -4.4190 2.00000 165 -4.3348 2.00000 166 -4.2972 2.00000 167 -4.1384 2.00000 168 -4.1261 2.00000 169 -3.8222 2.00000 170 -3.7523 2.00000 171 -3.7396 2.00000 172 -3.7039 2.00000 173 -3.6527 2.00000 174 -3.6108 2.00000 175 -3.5401 2.00000 176 -3.5019 2.00000 177 -3.4780 2.00000 178 -3.4557 2.00000 179 -3.4226 2.00000 180 -3.3638 2.00000 181 -3.2789 2.00000 182 -3.2663 2.00000 183 -3.2502 2.00000 184 -3.2353 2.00000 185 -3.2128 2.00000 186 -3.1885 2.00000 187 -3.1851 2.00000 188 -3.1461 2.00000 189 -3.1360 2.00000 190 -3.1034 2.00000 191 -3.0708 2.00000 192 -2.9972 2.00000 193 -2.9831 2.00000 194 -2.9753 2.00000 195 -2.9112 2.00000 196 -2.8650 2.00000 197 -2.8330 2.00000 198 -2.8307 2.00000 199 -2.8236 2.00000 200 -2.7577 2.00000 201 -2.7466 2.00000 202 -2.6906 2.00000 203 -2.5846 2.00000 204 -2.5728 2.00000 205 -2.5591 2.00000 206 -2.5296 2.00000 207 -2.5245 2.00000 208 -2.5033 2.00000 209 -2.4039 2.00000 210 -2.3843 2.00000 211 -2.3246 2.00000 212 -2.2877 2.00000 213 -2.2699 2.00000 214 -2.2436 2.00000 215 -2.2274 2.00000 216 -2.2195 2.00000 217 -2.1567 2.00000 218 -2.1262 2.00000 219 -2.0816 2.00000 220 -2.0096 2.00000 221 -1.9653 2.00000 222 -1.9514 2.00000 223 -1.9079 2.00000 224 -1.7678 2.00000 225 -1.7675 2.00000 226 -1.7536 2.00000 227 -1.7374 2.00000 228 -1.6967 2.00000 229 -1.5863 2.00000 230 -1.5744 2.00000 231 -1.5484 2.00000 232 -1.5380 2.00000 233 -1.5034 2.00000 234 -1.4911 2.00000 235 -1.4077 2.00000 236 -1.3844 2.00000 237 -1.3325 2.00000 238 -1.2799 2.00000 239 -1.2614 2.00000 240 -1.2326 2.00000 241 -1.2159 2.00000 242 -1.1958 2.00000 243 -1.1929 2.00000 244 -1.1880 2.00000 245 -1.1441 2.00000 246 -1.0976 2.00000 247 -1.0877 2.00000 248 -1.0628 2.00000 249 -1.0578 2.00000 250 -1.0486 2.00000 251 -1.0423 2.00000 252 -0.9727 2.00000 253 -0.9719 2.00000 254 -0.9604 2.00000 255 -0.9509 2.00000 256 -0.9195 2.00000 257 -0.9103 2.00000 258 -0.8844 2.00000 259 -0.8788 2.00000 260 -0.8689 2.00000 261 -0.8534 2.00000 262 -0.8519 2.00000 263 -0.8387 2.00000 264 -0.8264 2.00000 265 -0.8124 2.00000 266 -0.8074 2.00000 267 -0.7448 2.00000 268 -0.7361 2.00000 269 -0.7132 2.00000 270 -0.7080 2.00000 271 -0.6644 2.00000 272 -0.6501 2.00000 273 -0.6473 2.00000 274 -0.6383 2.00000 275 -0.5714 2.00000 276 -0.5544 2.00000 277 -0.5437 2.00000 278 -0.5425 2.00000 279 -0.3609 2.00000 280 -0.3474 2.00000 281 4.6581 0.00000 282 5.7896 0.00000 283 6.0114 0.00000 284 6.2898 0.00000 285 6.4092 0.00000 286 6.5988 0.00000 287 6.6385 0.00000 288 6.7261 0.00000 289 6.8741 0.00000 290 6.9327 0.00000 291 7.0740 0.00000 292 7.1428 0.00000 293 7.1448 0.00000 294 7.2187 0.00000 295 7.3189 0.00000 296 7.3280 0.00000 297 7.3751 0.00000 298 7.4299 0.00000 299 7.6042 0.00000 300 7.6596 0.00000 301 7.6715 0.00000 302 7.6968 0.00000 303 7.7747 0.00000 304 7.7784 0.00000 305 7.7799 0.00000 306 7.8097 0.00000 307 7.8351 0.00000 308 7.9143 0.00000 309 7.9388 0.00000 310 8.0022 0.00000 311 8.0075 0.00000 312 8.0330 0.00000 313 8.0491 0.00000 314 8.0963 0.00000 315 8.1428 0.00000 316 8.1550 0.00000 317 8.1581 0.00000 318 8.1729 0.00000 319 8.2115 0.00000 320 8.2740 0.00000 321 8.2748 0.00000 322 8.2751 0.00000 323 8.3311 0.00000 324 8.4287 0.00000 325 8.4306 0.00000 326 8.4347 0.00000 327 8.4807 0.00000 328 8.4983 0.00000 329 8.5303 0.00000 330 8.6174 0.00000 331 8.6669 0.00000 332 8.6706 0.00000 333 8.6873 0.00000 334 8.6943 0.00000 335 8.7385 0.00000 336 8.7666 0.00000 337 8.7971 0.00000 338 8.7982 0.00000 339 8.9262 0.00000 340 8.9298 0.00000 341 8.9313 0.00000 342 8.9601 0.00000 343 8.9965 0.00000 344 9.0069 0.00000 345 9.0308 0.00000 346 9.0472 0.00000 347 9.1216 0.00000 348 9.1592 0.00000 349 9.1794 0.00000 350 9.2072 0.00000 351 9.2352 0.00000 352 9.2607 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9861 2.00000 2 -27.9861 2.00000 3 -27.6458 2.00000 4 -27.6457 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5416 2.00000 9 -23.4748 2.00000 10 -23.4669 2.00000 11 -23.4077 2.00000 12 -23.4029 2.00000 13 -23.1148 2.00000 14 -23.1082 2.00000 15 -23.0534 2.00000 16 -23.0498 2.00000 17 -20.0058 2.00000 18 -19.9728 2.00000 19 -19.9410 2.00000 20 -19.9035 2.00000 21 -19.7758 2.00000 22 -19.7550 2.00000 23 -19.7303 2.00000 24 -19.7279 2.00000 25 -19.6885 2.00000 26 -19.6607 2.00000 27 -19.6283 2.00000 28 -19.6275 2.00000 29 -19.5527 2.00000 30 -19.5451 2.00000 31 -19.5404 2.00000 32 -19.5330 2.00000 33 -19.5265 2.00000 34 -19.5034 2.00000 35 -19.4834 2.00000 36 -19.4827 2.00000 37 -19.3058 2.00000 38 -19.2793 2.00000 39 -19.2343 2.00000 40 -19.2258 2.00000 41 -19.2217 2.00000 42 -19.2138 2.00000 43 -19.1901 2.00000 44 -19.1841 2.00000 45 -19.1790 2.00000 46 -19.1760 2.00000 47 -19.1149 2.00000 48 -19.1133 2.00000 49 -19.0839 2.00000 50 -19.0610 2.00000 51 -18.9590 2.00000 52 -18.9248 2.00000 53 -18.9201 2.00000 54 -18.9164 2.00000 55 -18.8771 2.00000 56 -18.8612 2.00000 57 -18.8596 2.00000 58 -18.8582 2.00000 59 -18.8197 2.00000 60 -18.7996 2.00000 61 -18.7634 2.00000 62 -18.7397 2.00000 63 -13.4295 2.00000 64 -13.4295 2.00000 65 -12.8683 2.00000 66 -12.8676 2.00000 67 -12.7990 2.00000 68 -12.7985 2.00000 69 -12.7268 2.00000 70 -12.7263 2.00000 71 -11.4993 2.00000 72 -11.4989 2.00000 73 -11.4920 2.00000 74 -11.4911 2.00000 75 -11.4600 2.00000 76 -11.4598 2.00000 77 -11.1815 2.00000 78 -11.1813 2.00000 79 -11.1591 2.00000 80 -11.1589 2.00000 81 -11.1477 2.00000 82 -11.1475 2.00000 83 -11.1269 2.00000 84 -11.1267 2.00000 85 -11.0954 2.00000 86 -11.0954 2.00000 87 -11.0660 2.00000 88 -11.0660 2.00000 89 -11.0432 2.00000 90 -11.0428 2.00000 91 -11.0384 2.00000 92 -11.0382 2.00000 93 -11.0278 2.00000 94 -11.0278 2.00000 95 -9.4756 2.00000 96 -9.3321 2.00000 97 -9.2653 2.00000 98 -9.1355 2.00000 99 -9.0130 2.00000 100 -8.8807 2.00000 101 -8.7916 2.00000 102 -8.6756 2.00000 103 -8.0677 2.00000 104 -7.9470 2.00000 105 -7.8640 2.00000 106 -7.7044 2.00000 107 -7.6872 2.00000 108 -7.6654 2.00000 109 -7.6390 2.00000 110 -7.6325 2.00000 111 -7.5592 2.00000 112 -7.5470 2.00000 113 -7.4804 2.00000 114 -7.4375 2.00000 115 -7.4297 2.00000 116 -7.4230 2.00000 117 -7.3809 2.00000 118 -7.3739 2.00000 119 -7.3148 2.00000 120 -7.3053 2.00000 121 -7.2380 2.00000 122 -7.1870 2.00000 123 -7.1533 2.00000 124 -7.0830 2.00000 125 -7.0164 2.00000 126 -6.9960 2.00000 127 -6.9679 2.00000 128 -6.9273 2.00000 129 -6.7418 2.00000 130 -6.7158 2.00000 131 -6.6833 2.00000 132 -6.6476 2.00000 133 -6.6127 2.00000 134 -6.5745 2.00000 135 -6.5583 2.00000 136 -6.5232 2.00000 137 -6.4242 2.00000 138 -6.3527 2.00000 139 -6.3452 2.00000 140 -6.2358 2.00000 141 -6.2275 2.00000 142 -6.2036 2.00000 143 -6.0893 2.00000 144 -6.0872 2.00000 145 -5.9482 2.00000 146 -5.9308 2.00000 147 -5.7406 2.00000 148 -5.7171 2.00000 149 -5.3361 2.00000 150 -5.3160 2.00000 151 -5.1953 2.00000 152 -5.1464 2.00000 153 -4.9087 2.00000 154 -4.8927 2.00000 155 -4.8492 2.00000 156 -4.7920 2.00000 157 -4.7630 2.00000 158 -4.7233 2.00000 159 -4.6002 2.00000 160 -4.5829 2.00000 161 -4.5567 2.00000 162 -4.5386 2.00000 163 -4.4353 2.00000 164 -4.4256 2.00000 165 -4.3258 2.00000 166 -4.3240 2.00000 167 -4.1473 2.00000 168 -4.1210 2.00000 169 -3.8324 2.00000 170 -3.7675 2.00000 171 -3.7186 2.00000 172 -3.7006 2.00000 173 -3.6436 2.00000 174 -3.6149 2.00000 175 -3.5622 2.00000 176 -3.5213 2.00000 177 -3.4675 2.00000 178 -3.4579 2.00000 179 -3.4140 2.00000 180 -3.3848 2.00000 181 -3.2722 2.00000 182 -3.2548 2.00000 183 -3.2349 2.00000 184 -3.2283 2.00000 185 -3.1950 2.00000 186 -3.1798 2.00000 187 -3.1730 2.00000 188 -3.1726 2.00000 189 -3.1358 2.00000 190 -3.1041 2.00000 191 -3.0736 2.00000 192 -2.9921 2.00000 193 -2.9843 2.00000 194 -2.9555 2.00000 195 -2.9258 2.00000 196 -2.8920 2.00000 197 -2.8732 2.00000 198 -2.8270 2.00000 199 -2.7989 2.00000 200 -2.7393 2.00000 201 -2.7154 2.00000 202 -2.7042 2.00000 203 -2.5774 2.00000 204 -2.5644 2.00000 205 -2.5507 2.00000 206 -2.5368 2.00000 207 -2.5245 2.00000 208 -2.5087 2.00000 209 -2.4155 2.00000 210 -2.3796 2.00000 211 -2.3091 2.00000 212 -2.3071 2.00000 213 -2.2561 2.00000 214 -2.2481 2.00000 215 -2.2162 2.00000 216 -2.2073 2.00000 217 -2.1653 2.00000 218 -2.1305 2.00000 219 -2.1171 2.00000 220 -1.9959 2.00000 221 -1.9759 2.00000 222 -1.9449 2.00000 223 -1.8972 2.00000 224 -1.7777 2.00000 225 -1.7747 2.00000 226 -1.7518 2.00000 227 -1.7244 2.00000 228 -1.7148 2.00000 229 -1.5810 2.00000 230 -1.5787 2.00000 231 -1.5358 2.00000 232 -1.5313 2.00000 233 -1.5136 2.00000 234 -1.4598 2.00000 235 -1.4071 2.00000 236 -1.3993 2.00000 237 -1.3335 2.00000 238 -1.2785 2.00000 239 -1.2754 2.00000 240 -1.2244 2.00000 241 -1.2224 2.00000 242 -1.1968 2.00000 243 -1.1877 2.00000 244 -1.1707 2.00000 245 -1.1356 2.00000 246 -1.1158 2.00000 247 -1.1030 2.00000 248 -1.0851 2.00000 249 -1.0513 2.00000 250 -1.0230 2.00000 251 -1.0200 2.00000 252 -1.0117 2.00000 253 -0.9848 2.00000 254 -0.9633 2.00000 255 -0.9345 2.00000 256 -0.9279 2.00000 257 -0.9219 2.00000 258 -0.8974 2.00000 259 -0.8880 2.00000 260 -0.8628 2.00000 261 -0.8581 2.00000 262 -0.8259 2.00000 263 -0.8208 2.00000 264 -0.8008 2.00000 265 -0.7934 2.00000 266 -0.7796 2.00000 267 -0.7732 2.00000 268 -0.7475 2.00000 269 -0.7218 2.00000 270 -0.7208 2.00000 271 -0.6844 2.00000 272 -0.6552 2.00000 273 -0.6537 2.00000 274 -0.6296 2.00000 275 -0.5761 2.00000 276 -0.5642 2.00000 277 -0.5598 2.00000 278 -0.4900 2.00000 279 -0.3694 2.00000 280 -0.3586 2.00000 281 5.0071 0.00000 282 5.1849 0.00000 283 6.1074 0.00000 284 6.1960 0.00000 285 6.4251 0.00000 286 6.6147 0.00000 287 6.6517 0.00000 288 6.7834 0.00000 289 6.9236 0.00000 290 7.0313 0.00000 291 7.1149 0.00000 292 7.2072 0.00000 293 7.2840 0.00000 294 7.3032 0.00000 295 7.3163 0.00000 296 7.3686 0.00000 297 7.3909 0.00000 298 7.5034 0.00000 299 7.5625 0.00000 300 7.5653 0.00000 301 7.6325 0.00000 302 7.6378 0.00000 303 7.7189 0.00000 304 7.7676 0.00000 305 7.7832 0.00000 306 7.7974 0.00000 307 7.8839 0.00000 308 7.9134 0.00000 309 7.9162 0.00000 310 7.9583 0.00000 311 7.9602 0.00000 312 8.0050 0.00000 313 8.0456 0.00000 314 8.0533 0.00000 315 8.0821 0.00000 316 8.1013 0.00000 317 8.1480 0.00000 318 8.2011 0.00000 319 8.2181 0.00000 320 8.2478 0.00000 321 8.3108 0.00000 322 8.3257 0.00000 323 8.3580 0.00000 324 8.4021 0.00000 325 8.4422 0.00000 326 8.4620 0.00000 327 8.4907 0.00000 328 8.4948 0.00000 329 8.5330 0.00000 330 8.5444 0.00000 331 8.5747 0.00000 332 8.6449 0.00000 333 8.6523 0.00000 334 8.7091 0.00000 335 8.7266 0.00000 336 8.7943 0.00000 337 8.8003 0.00000 338 8.8480 0.00000 339 8.8657 0.00000 340 8.9403 0.00000 341 8.9496 0.00000 342 8.9826 0.00000 343 8.9887 0.00000 344 9.0204 0.00000 345 9.0229 0.00000 346 9.0402 0.00000 347 9.1382 0.00000 348 9.1826 0.00000 349 9.1951 0.00000 350 9.2063 0.00000 351 9.2281 0.00000 352 9.2496 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9861 2.00000 2 -27.9861 2.00000 3 -27.6458 2.00000 4 -27.6457 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5415 2.00000 9 -23.4740 2.00000 10 -23.4677 2.00000 11 -23.4086 2.00000 12 -23.4021 2.00000 13 -23.1154 2.00000 14 -23.1077 2.00000 15 -23.0529 2.00000 16 -23.0504 2.00000 17 -20.0064 2.00000 18 -19.9722 2.00000 19 -19.9412 2.00000 20 -19.9032 2.00000 21 -19.7735 2.00000 22 -19.7553 2.00000 23 -19.7316 2.00000 24 -19.7291 2.00000 25 -19.6890 2.00000 26 -19.6593 2.00000 27 -19.6302 2.00000 28 -19.6282 2.00000 29 -19.5516 2.00000 30 -19.5460 2.00000 31 -19.5447 2.00000 32 -19.5293 2.00000 33 -19.5238 2.00000 34 -19.5056 2.00000 35 -19.4834 2.00000 36 -19.4821 2.00000 37 -19.3018 2.00000 38 -19.2818 2.00000 39 -19.2402 2.00000 40 -19.2253 2.00000 41 -19.2197 2.00000 42 -19.2149 2.00000 43 -19.1925 2.00000 44 -19.1816 2.00000 45 -19.1775 2.00000 46 -19.1768 2.00000 47 -19.1180 2.00000 48 -19.1058 2.00000 49 -19.0794 2.00000 50 -19.0681 2.00000 51 -18.9594 2.00000 52 -18.9240 2.00000 53 -18.9204 2.00000 54 -18.9172 2.00000 55 -18.8778 2.00000 56 -18.8606 2.00000 57 -18.8596 2.00000 58 -18.8579 2.00000 59 -18.8197 2.00000 60 -18.7996 2.00000 61 -18.7636 2.00000 62 -18.7397 2.00000 63 -13.4303 2.00000 64 -13.4288 2.00000 65 -12.8703 2.00000 66 -12.8657 2.00000 67 -12.7994 2.00000 68 -12.7976 2.00000 69 -12.7282 2.00000 70 -12.7250 2.00000 71 -11.4997 2.00000 72 -11.4987 2.00000 73 -11.4918 2.00000 74 -11.4913 2.00000 75 -11.4600 2.00000 76 -11.4598 2.00000 77 -11.1833 2.00000 78 -11.1790 2.00000 79 -11.1589 2.00000 80 -11.1550 2.00000 81 -11.1529 2.00000 82 -11.1485 2.00000 83 -11.1291 2.00000 84 -11.1227 2.00000 85 -11.0973 2.00000 86 -11.0949 2.00000 87 -11.0682 2.00000 88 -11.0638 2.00000 89 -11.0454 2.00000 90 -11.0400 2.00000 91 -11.0390 2.00000 92 -11.0377 2.00000 93 -11.0289 2.00000 94 -11.0271 2.00000 95 -9.4849 2.00000 96 -9.3029 2.00000 97 -9.2696 2.00000 98 -9.1205 2.00000 99 -9.0418 2.00000 100 -8.8666 2.00000 101 -8.8556 2.00000 102 -8.6208 2.00000 103 -8.0723 2.00000 104 -7.9366 2.00000 105 -7.8694 2.00000 106 -7.7180 2.00000 107 -7.7002 2.00000 108 -7.6621 2.00000 109 -7.6403 2.00000 110 -7.6144 2.00000 111 -7.6100 2.00000 112 -7.4908 2.00000 113 -7.4572 2.00000 114 -7.4474 2.00000 115 -7.4401 2.00000 116 -7.4222 2.00000 117 -7.3901 2.00000 118 -7.3495 2.00000 119 -7.3079 2.00000 120 -7.2946 2.00000 121 -7.2359 2.00000 122 -7.2179 2.00000 123 -7.1938 2.00000 124 -7.0852 2.00000 125 -7.0193 2.00000 126 -6.9689 2.00000 127 -6.9569 2.00000 128 -6.8873 2.00000 129 -6.8186 2.00000 130 -6.7512 2.00000 131 -6.6415 2.00000 132 -6.6324 2.00000 133 -6.6085 2.00000 134 -6.5673 2.00000 135 -6.5402 2.00000 136 -6.5361 2.00000 137 -6.4235 2.00000 138 -6.3668 2.00000 139 -6.3505 2.00000 140 -6.2323 2.00000 141 -6.2250 2.00000 142 -6.1966 2.00000 143 -6.0989 2.00000 144 -6.0810 2.00000 145 -5.9584 2.00000 146 -5.9182 2.00000 147 -5.7315 2.00000 148 -5.7270 2.00000 149 -5.3644 2.00000 150 -5.2678 2.00000 151 -5.2184 2.00000 152 -5.1427 2.00000 153 -4.9350 2.00000 154 -4.8946 2.00000 155 -4.8082 2.00000 156 -4.7867 2.00000 157 -4.7815 2.00000 158 -4.6788 2.00000 159 -4.6534 2.00000 160 -4.5714 2.00000 161 -4.5409 2.00000 162 -4.5309 2.00000 163 -4.5052 2.00000 164 -4.3668 2.00000 165 -4.3412 2.00000 166 -4.3308 2.00000 167 -4.1524 2.00000 168 -4.1159 2.00000 169 -3.8474 2.00000 170 -3.7429 2.00000 171 -3.7399 2.00000 172 -3.6944 2.00000 173 -3.6434 2.00000 174 -3.6360 2.00000 175 -3.5227 2.00000 176 -3.5103 2.00000 177 -3.4999 2.00000 178 -3.4270 2.00000 179 -3.4103 2.00000 180 -3.4092 2.00000 181 -3.2952 2.00000 182 -3.2721 2.00000 183 -3.2362 2.00000 184 -3.2219 2.00000 185 -3.2018 2.00000 186 -3.1775 2.00000 187 -3.1682 2.00000 188 -3.1574 2.00000 189 -3.1086 2.00000 190 -3.1011 2.00000 191 -3.0816 2.00000 192 -3.0166 2.00000 193 -3.0010 2.00000 194 -2.9411 2.00000 195 -2.9127 2.00000 196 -2.8841 2.00000 197 -2.8601 2.00000 198 -2.8152 2.00000 199 -2.7898 2.00000 200 -2.7351 2.00000 201 -2.7333 2.00000 202 -2.6841 2.00000 203 -2.5840 2.00000 204 -2.5740 2.00000 205 -2.5575 2.00000 206 -2.5440 2.00000 207 -2.5270 2.00000 208 -2.4915 2.00000 209 -2.4277 2.00000 210 -2.3778 2.00000 211 -2.3292 2.00000 212 -2.2718 2.00000 213 -2.2661 2.00000 214 -2.2553 2.00000 215 -2.2054 2.00000 216 -2.2028 2.00000 217 -2.1977 2.00000 218 -2.1097 2.00000 219 -2.0727 2.00000 220 -2.0237 2.00000 221 -1.9609 2.00000 222 -1.9548 2.00000 223 -1.9108 2.00000 224 -1.7897 2.00000 225 -1.7665 2.00000 226 -1.7617 2.00000 227 -1.7512 2.00000 228 -1.6998 2.00000 229 -1.5875 2.00000 230 -1.5633 2.00000 231 -1.5397 2.00000 232 -1.5192 2.00000 233 -1.5191 2.00000 234 -1.4544 2.00000 235 -1.4052 2.00000 236 -1.3940 2.00000 237 -1.3457 2.00000 238 -1.2753 2.00000 239 -1.2673 2.00000 240 -1.2582 2.00000 241 -1.2333 2.00000 242 -1.1999 2.00000 243 -1.1789 2.00000 244 -1.1739 2.00000 245 -1.1349 2.00000 246 -1.1159 2.00000 247 -1.0766 2.00000 248 -1.0678 2.00000 249 -1.0662 2.00000 250 -1.0439 2.00000 251 -1.0149 2.00000 252 -1.0030 2.00000 253 -0.9628 2.00000 254 -0.9599 2.00000 255 -0.9560 2.00000 256 -0.9133 2.00000 257 -0.9100 2.00000 258 -0.8912 2.00000 259 -0.8861 2.00000 260 -0.8850 2.00000 261 -0.8763 2.00000 262 -0.8424 2.00000 263 -0.8367 2.00000 264 -0.8059 2.00000 265 -0.7861 2.00000 266 -0.7761 2.00000 267 -0.7717 2.00000 268 -0.7205 2.00000 269 -0.7153 2.00000 270 -0.7014 2.00000 271 -0.6813 2.00000 272 -0.6808 2.00000 273 -0.6554 2.00000 274 -0.6294 2.00000 275 -0.5873 2.00000 276 -0.5635 2.00000 277 -0.5601 2.00000 278 -0.4949 2.00000 279 -0.3660 2.00000 280 -0.3510 2.00000 281 5.1882 0.00000 282 5.4043 0.00000 283 5.4532 0.00000 284 5.9834 0.00000 285 6.5554 0.00000 286 6.6601 0.00000 287 6.8775 0.00000 288 6.9408 0.00000 289 6.9647 0.00000 290 7.0986 0.00000 291 7.1215 0.00000 292 7.1475 0.00000 293 7.2841 0.00000 294 7.3563 0.00000 295 7.3775 0.00000 296 7.3803 0.00000 297 7.4058 0.00000 298 7.4478 0.00000 299 7.4534 0.00000 300 7.5453 0.00000 301 7.5831 0.00000 302 7.7396 0.00000 303 7.7422 0.00000 304 7.7644 0.00000 305 7.7985 0.00000 306 7.8401 0.00000 307 7.8520 0.00000 308 7.9093 0.00000 309 7.9122 0.00000 310 7.9429 0.00000 311 7.9834 0.00000 312 7.9921 0.00000 313 8.0341 0.00000 314 8.0534 0.00000 315 8.0770 0.00000 316 8.0848 0.00000 317 8.1369 0.00000 318 8.1452 0.00000 319 8.1812 0.00000 320 8.2458 0.00000 321 8.2469 0.00000 322 8.2678 0.00000 323 8.4052 0.00000 324 8.4061 0.00000 325 8.4351 0.00000 326 8.4589 0.00000 327 8.4929 0.00000 328 8.5095 0.00000 329 8.5729 0.00000 330 8.5835 0.00000 331 8.6334 0.00000 332 8.6960 0.00000 333 8.6979 0.00000 334 8.7381 0.00000 335 8.7457 0.00000 336 8.7743 0.00000 337 8.7911 0.00000 338 8.8014 0.00000 339 8.8243 0.00000 340 8.8407 0.00000 341 8.9062 0.00000 342 8.9108 0.00000 343 8.9291 0.00000 344 9.0288 0.00000 345 9.0579 0.00000 346 9.0587 0.00000 347 9.0639 0.00000 348 9.1006 0.00000 349 9.1393 0.00000 350 9.1962 0.00000 351 9.2402 0.00000 352 9.2453 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9861 2.00000 2 -27.9861 2.00000 3 -27.6458 2.00000 4 -27.6457 2.00000 5 -27.5480 2.00000 6 -27.5479 2.00000 7 -27.5416 2.00000 8 -27.5415 2.00000 9 -23.4753 2.00000 10 -23.4658 2.00000 11 -23.4067 2.00000 12 -23.4036 2.00000 13 -23.1146 2.00000 14 -23.1091 2.00000 15 -23.0541 2.00000 16 -23.0493 2.00000 17 -20.0139 2.00000 18 -19.9825 2.00000 19 -19.9343 2.00000 20 -19.8926 2.00000 21 -19.7719 2.00000 22 -19.7638 2.00000 23 -19.7257 2.00000 24 -19.7245 2.00000 25 -19.6817 2.00000 26 -19.6675 2.00000 27 -19.6276 2.00000 28 -19.6244 2.00000 29 -19.5567 2.00000 30 -19.5529 2.00000 31 -19.5419 2.00000 32 -19.5415 2.00000 33 -19.5250 2.00000 34 -19.4876 2.00000 35 -19.4823 2.00000 36 -19.4808 2.00000 37 -19.3045 2.00000 38 -19.2756 2.00000 39 -19.2303 2.00000 40 -19.2296 2.00000 41 -19.2195 2.00000 42 -19.2122 2.00000 43 -19.1893 2.00000 44 -19.1883 2.00000 45 -19.1795 2.00000 46 -19.1655 2.00000 47 -19.1160 2.00000 48 -19.1085 2.00000 49 -19.0991 2.00000 50 -19.0601 2.00000 51 -18.9583 2.00000 52 -18.9273 2.00000 53 -18.9206 2.00000 54 -18.9188 2.00000 55 -18.8767 2.00000 56 -18.8628 2.00000 57 -18.8621 2.00000 58 -18.8596 2.00000 59 -18.8190 2.00000 60 -18.7987 2.00000 61 -18.7632 2.00000 62 -18.7396 2.00000 63 -13.4326 2.00000 64 -13.4321 2.00000 65 -12.8727 2.00000 66 -12.8677 2.00000 67 -12.7903 2.00000 68 -12.7893 2.00000 69 -12.7285 2.00000 70 -12.7243 2.00000 71 -11.5001 2.00000 72 -11.4995 2.00000 73 -11.4928 2.00000 74 -11.4909 2.00000 75 -11.4634 2.00000 76 -11.4628 2.00000 77 -11.1837 2.00000 78 -11.1790 2.00000 79 -11.1598 2.00000 80 -11.1544 2.00000 81 -11.1518 2.00000 82 -11.1489 2.00000 83 -11.1300 2.00000 84 -11.1241 2.00000 85 -11.0976 2.00000 86 -11.0937 2.00000 87 -11.0682 2.00000 88 -11.0638 2.00000 89 -11.0441 2.00000 90 -11.0408 2.00000 91 -11.0398 2.00000 92 -11.0383 2.00000 93 -11.0291 2.00000 94 -11.0265 2.00000 95 -9.4451 2.00000 96 -9.2546 2.00000 97 -9.2364 2.00000 98 -9.0998 2.00000 99 -9.0529 2.00000 100 -8.8973 2.00000 101 -8.8917 2.00000 102 -8.7327 2.00000 103 -8.0448 2.00000 104 -7.9738 2.00000 105 -7.9207 2.00000 106 -7.6988 2.00000 107 -7.6931 2.00000 108 -7.6838 2.00000 109 -7.6439 2.00000 110 -7.6074 2.00000 111 -7.5901 2.00000 112 -7.5060 2.00000 113 -7.4947 2.00000 114 -7.4483 2.00000 115 -7.4377 2.00000 116 -7.4169 2.00000 117 -7.3966 2.00000 118 -7.3360 2.00000 119 -7.3069 2.00000 120 -7.2847 2.00000 121 -7.2793 2.00000 122 -7.1851 2.00000 123 -7.1419 2.00000 124 -7.0848 2.00000 125 -7.0350 2.00000 126 -6.9310 2.00000 127 -6.9111 2.00000 128 -6.8992 2.00000 129 -6.7488 2.00000 130 -6.7240 2.00000 131 -6.6856 2.00000 132 -6.6494 2.00000 133 -6.5920 2.00000 134 -6.5856 2.00000 135 -6.5567 2.00000 136 -6.5147 2.00000 137 -6.4003 2.00000 138 -6.3440 2.00000 139 -6.2880 2.00000 140 -6.2782 2.00000 141 -6.2690 2.00000 142 -6.1601 2.00000 143 -6.1353 2.00000 144 -6.1313 2.00000 145 -5.9486 2.00000 146 -5.9294 2.00000 147 -5.7456 2.00000 148 -5.7042 2.00000 149 -5.3546 2.00000 150 -5.2803 2.00000 151 -5.1525 2.00000 152 -5.1288 2.00000 153 -4.9727 2.00000 154 -4.8773 2.00000 155 -4.8260 2.00000 156 -4.8181 2.00000 157 -4.7939 2.00000 158 -4.6614 2.00000 159 -4.6399 2.00000 160 -4.6013 2.00000 161 -4.5718 2.00000 162 -4.5504 2.00000 163 -4.4624 2.00000 164 -4.3621 2.00000 165 -4.3119 2.00000 166 -4.2753 2.00000 167 -4.2289 2.00000 168 -4.2023 2.00000 169 -3.8158 2.00000 170 -3.8029 2.00000 171 -3.7751 2.00000 172 -3.6591 2.00000 173 -3.6078 2.00000 174 -3.5754 2.00000 175 -3.5065 2.00000 176 -3.4645 2.00000 177 -3.4076 2.00000 178 -3.3623 2.00000 179 -3.3575 2.00000 180 -3.3133 2.00000 181 -3.3061 2.00000 182 -3.2672 2.00000 183 -3.2131 2.00000 184 -3.2066 2.00000 185 -3.1940 2.00000 186 -3.1898 2.00000 187 -3.1526 2.00000 188 -3.1493 2.00000 189 -3.1280 2.00000 190 -3.1175 2.00000 191 -3.0748 2.00000 192 -3.0506 2.00000 193 -3.0438 2.00000 194 -2.9752 2.00000 195 -2.9468 2.00000 196 -2.9203 2.00000 197 -2.8945 2.00000 198 -2.8710 2.00000 199 -2.8094 2.00000 200 -2.7750 2.00000 201 -2.7445 2.00000 202 -2.6681 2.00000 203 -2.6311 2.00000 204 -2.6132 2.00000 205 -2.6105 2.00000 206 -2.6020 2.00000 207 -2.5351 2.00000 208 -2.5226 2.00000 209 -2.3995 2.00000 210 -2.3858 2.00000 211 -2.3257 2.00000 212 -2.3073 2.00000 213 -2.2426 2.00000 214 -2.2387 2.00000 215 -2.2037 2.00000 216 -2.1872 2.00000 217 -2.1478 2.00000 218 -2.0281 2.00000 219 -2.0128 2.00000 220 -2.0052 2.00000 221 -1.9638 2.00000 222 -1.9451 2.00000 223 -1.8682 2.00000 224 -1.7826 2.00000 225 -1.7521 2.00000 226 -1.7514 2.00000 227 -1.7440 2.00000 228 -1.7364 2.00000 229 -1.5593 2.00000 230 -1.5544 2.00000 231 -1.5366 2.00000 232 -1.5331 2.00000 233 -1.5135 2.00000 234 -1.4789 2.00000 235 -1.4298 2.00000 236 -1.4078 2.00000 237 -1.3340 2.00000 238 -1.3049 2.00000 239 -1.2722 2.00000 240 -1.2327 2.00000 241 -1.2051 2.00000 242 -1.1930 2.00000 243 -1.1783 2.00000 244 -1.1770 2.00000 245 -1.1469 2.00000 246 -1.1111 2.00000 247 -1.0837 2.00000 248 -1.0667 2.00000 249 -1.0455 2.00000 250 -1.0371 2.00000 251 -1.0051 2.00000 252 -0.9959 2.00000 253 -0.9704 2.00000 254 -0.9498 2.00000 255 -0.9422 2.00000 256 -0.9270 2.00000 257 -0.9134 2.00000 258 -0.9095 2.00000 259 -0.8992 2.00000 260 -0.8929 2.00000 261 -0.8659 2.00000 262 -0.8615 2.00000 263 -0.8473 2.00000 264 -0.8284 2.00000 265 -0.8063 2.00000 266 -0.7975 2.00000 267 -0.7546 2.00000 268 -0.7529 2.00000 269 -0.7365 2.00000 270 -0.7206 2.00000 271 -0.7170 2.00000 272 -0.6584 2.00000 273 -0.6528 2.00000 274 -0.6451 2.00000 275 -0.5732 2.00000 276 -0.5718 2.00000 277 -0.5521 2.00000 278 -0.5375 2.00000 279 -0.3645 2.00000 280 -0.3393 2.00000 281 5.2269 0.00000 282 5.4697 0.00000 283 6.2271 0.00000 284 6.2321 0.00000 285 6.3537 0.00000 286 6.4514 0.00000 287 6.5744 0.00000 288 6.7853 0.00000 289 6.8013 0.00000 290 6.8793 0.00000 291 7.0301 0.00000 292 7.0677 0.00000 293 7.1238 0.00000 294 7.1500 0.00000 295 7.2785 0.00000 296 7.3313 0.00000 297 7.3327 0.00000 298 7.3531 0.00000 299 7.3718 0.00000 300 7.6099 0.00000 301 7.6169 0.00000 302 7.6366 0.00000 303 7.7297 0.00000 304 7.7702 0.00000 305 7.7810 0.00000 306 7.8272 0.00000 307 7.8744 0.00000 308 7.9333 0.00000 309 7.9576 0.00000 310 8.0417 0.00000 311 8.0422 0.00000 312 8.0606 0.00000 313 8.0750 0.00000 314 8.0829 0.00000 315 8.1239 0.00000 316 8.1903 0.00000 317 8.2217 0.00000 318 8.2452 0.00000 319 8.2469 0.00000 320 8.2902 0.00000 321 8.3346 0.00000 322 8.3979 0.00000 323 8.4041 0.00000 324 8.4181 0.00000 325 8.4903 0.00000 326 8.5155 0.00000 327 8.5422 0.00000 328 8.5600 0.00000 329 8.5603 0.00000 330 8.5829 0.00000 331 8.5957 0.00000 332 8.7494 0.00000 333 8.7601 0.00000 334 8.7653 0.00000 335 8.7939 0.00000 336 8.7967 0.00000 337 8.8275 0.00000 338 8.8780 0.00000 339 8.8871 0.00000 340 8.9057 0.00000 341 8.9106 0.00000 342 8.9335 0.00000 343 8.9860 0.00000 344 8.9864 0.00000 345 9.0824 0.00000 346 9.0831 0.00000 347 9.1035 0.00000 348 9.1169 0.00000 349 9.1293 0.00000 350 9.1295 0.00000 351 9.2327 0.00000 352 9.2814 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9861 2.00000 2 -27.9861 2.00000 3 -27.6458 2.00000 4 -27.6458 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5416 2.00000 9 -23.4745 2.00000 10 -23.4667 2.00000 11 -23.4076 2.00000 12 -23.4027 2.00000 13 -23.1152 2.00000 14 -23.1086 2.00000 15 -23.0536 2.00000 16 -23.0499 2.00000 17 -20.0138 2.00000 18 -19.9828 2.00000 19 -19.9343 2.00000 20 -19.8931 2.00000 21 -19.7695 2.00000 22 -19.7628 2.00000 23 -19.7277 2.00000 24 -19.7268 2.00000 25 -19.6800 2.00000 26 -19.6680 2.00000 27 -19.6278 2.00000 28 -19.6263 2.00000 29 -19.5581 2.00000 30 -19.5518 2.00000 31 -19.5420 2.00000 32 -19.5417 2.00000 33 -19.5234 2.00000 34 -19.4906 2.00000 35 -19.4844 2.00000 36 -19.4766 2.00000 37 -19.3010 2.00000 38 -19.2789 2.00000 39 -19.2342 2.00000 40 -19.2254 2.00000 41 -19.2209 2.00000 42 -19.2135 2.00000 43 -19.1915 2.00000 44 -19.1863 2.00000 45 -19.1788 2.00000 46 -19.1672 2.00000 47 -19.1135 2.00000 48 -19.1107 2.00000 49 -19.0908 2.00000 50 -19.0658 2.00000 51 -18.9597 2.00000 52 -18.9274 2.00000 53 -18.9198 2.00000 54 -18.9191 2.00000 55 -18.8773 2.00000 56 -18.8635 2.00000 57 -18.8616 2.00000 58 -18.8585 2.00000 59 -18.8191 2.00000 60 -18.7989 2.00000 61 -18.7633 2.00000 62 -18.7398 2.00000 63 -13.4325 2.00000 64 -13.4322 2.00000 65 -12.8704 2.00000 66 -12.8700 2.00000 67 -12.7901 2.00000 68 -12.7894 2.00000 69 -12.7263 2.00000 70 -12.7261 2.00000 71 -11.5001 2.00000 72 -11.4998 2.00000 73 -11.4922 2.00000 74 -11.4914 2.00000 75 -11.4633 2.00000 76 -11.4630 2.00000 77 -11.1817 2.00000 78 -11.1816 2.00000 79 -11.1593 2.00000 80 -11.1589 2.00000 81 -11.1478 2.00000 82 -11.1475 2.00000 83 -11.1282 2.00000 84 -11.1280 2.00000 85 -11.0953 2.00000 86 -11.0953 2.00000 87 -11.0660 2.00000 88 -11.0658 2.00000 89 -11.0426 2.00000 90 -11.0423 2.00000 91 -11.0393 2.00000 92 -11.0391 2.00000 93 -11.0278 2.00000 94 -11.0276 2.00000 95 -9.4456 2.00000 96 -9.2536 2.00000 97 -9.2341 2.00000 98 -9.0931 2.00000 99 -9.0554 2.00000 100 -8.9077 2.00000 101 -8.8925 2.00000 102 -8.7284 2.00000 103 -8.0434 2.00000 104 -7.9763 2.00000 105 -7.9188 2.00000 106 -7.7057 2.00000 107 -7.7033 2.00000 108 -7.6616 2.00000 109 -7.6462 2.00000 110 -7.6059 2.00000 111 -7.5686 2.00000 112 -7.5626 2.00000 113 -7.5119 2.00000 114 -7.4354 2.00000 115 -7.4158 2.00000 116 -7.3959 2.00000 117 -7.3756 2.00000 118 -7.3601 2.00000 119 -7.2983 2.00000 120 -7.2798 2.00000 121 -7.2726 2.00000 122 -7.1903 2.00000 123 -7.1553 2.00000 124 -7.0840 2.00000 125 -7.0531 2.00000 126 -6.9225 2.00000 127 -6.8996 2.00000 128 -6.8923 2.00000 129 -6.7643 2.00000 130 -6.7328 2.00000 131 -6.6909 2.00000 132 -6.6757 2.00000 133 -6.5818 2.00000 134 -6.5548 2.00000 135 -6.5509 2.00000 136 -6.5436 2.00000 137 -6.3828 2.00000 138 -6.3079 2.00000 139 -6.3037 2.00000 140 -6.2941 2.00000 141 -6.2652 2.00000 142 -6.1523 2.00000 143 -6.1475 2.00000 144 -6.1352 2.00000 145 -5.9434 2.00000 146 -5.9329 2.00000 147 -5.7335 2.00000 148 -5.7173 2.00000 149 -5.3296 2.00000 150 -5.2904 2.00000 151 -5.1571 2.00000 152 -5.1503 2.00000 153 -4.9277 2.00000 154 -4.9263 2.00000 155 -4.8290 2.00000 156 -4.7958 2.00000 157 -4.7538 2.00000 158 -4.7249 2.00000 159 -4.6060 2.00000 160 -4.5878 2.00000 161 -4.5849 2.00000 162 -4.5588 2.00000 163 -4.4251 2.00000 164 -4.4150 2.00000 165 -4.3109 2.00000 166 -4.2819 2.00000 167 -4.2338 2.00000 168 -4.1967 2.00000 169 -3.8217 2.00000 170 -3.8068 2.00000 171 -3.7670 2.00000 172 -3.6456 2.00000 173 -3.5962 2.00000 174 -3.5956 2.00000 175 -3.5171 2.00000 176 -3.4497 2.00000 177 -3.3886 2.00000 178 -3.3539 2.00000 179 -3.3518 2.00000 180 -3.3414 2.00000 181 -3.3224 2.00000 182 -3.2521 2.00000 183 -3.2308 2.00000 184 -3.2156 2.00000 185 -3.1962 2.00000 186 -3.1795 2.00000 187 -3.1666 2.00000 188 -3.1325 2.00000 189 -3.1176 2.00000 190 -3.1044 2.00000 191 -3.0738 2.00000 192 -3.0596 2.00000 193 -3.0410 2.00000 194 -2.9570 2.00000 195 -2.9405 2.00000 196 -2.9202 2.00000 197 -2.8795 2.00000 198 -2.8639 2.00000 199 -2.7860 2.00000 200 -2.7805 2.00000 201 -2.7438 2.00000 202 -2.7361 2.00000 203 -2.6341 2.00000 204 -2.6302 2.00000 205 -2.6060 2.00000 206 -2.5815 2.00000 207 -2.5376 2.00000 208 -2.5292 2.00000 209 -2.3921 2.00000 210 -2.3602 2.00000 211 -2.3229 2.00000 212 -2.3034 2.00000 213 -2.2558 2.00000 214 -2.2475 2.00000 215 -2.1885 2.00000 216 -2.1801 2.00000 217 -2.1636 2.00000 218 -2.0441 2.00000 219 -2.0414 2.00000 220 -1.9715 2.00000 221 -1.9566 2.00000 222 -1.9522 2.00000 223 -1.8751 2.00000 224 -1.7762 2.00000 225 -1.7672 2.00000 226 -1.7588 2.00000 227 -1.7496 2.00000 228 -1.7371 2.00000 229 -1.5640 2.00000 230 -1.5467 2.00000 231 -1.5403 2.00000 232 -1.5312 2.00000 233 -1.4886 2.00000 234 -1.4748 2.00000 235 -1.4345 2.00000 236 -1.3993 2.00000 237 -1.3373 2.00000 238 -1.3168 2.00000 239 -1.2703 2.00000 240 -1.2280 2.00000 241 -1.2072 2.00000 242 -1.1926 2.00000 243 -1.1818 2.00000 244 -1.1772 2.00000 245 -1.1282 2.00000 246 -1.1281 2.00000 247 -1.0957 2.00000 248 -1.0528 2.00000 249 -1.0512 2.00000 250 -1.0251 2.00000 251 -1.0018 2.00000 252 -0.9965 2.00000 253 -0.9876 2.00000 254 -0.9840 2.00000 255 -0.9496 2.00000 256 -0.9339 2.00000 257 -0.9061 2.00000 258 -0.8949 2.00000 259 -0.8931 2.00000 260 -0.8783 2.00000 261 -0.8589 2.00000 262 -0.8396 2.00000 263 -0.8210 2.00000 264 -0.8182 2.00000 265 -0.8021 2.00000 266 -0.7927 2.00000 267 -0.7902 2.00000 268 -0.7666 2.00000 269 -0.7258 2.00000 270 -0.7229 2.00000 271 -0.7083 2.00000 272 -0.6805 2.00000 273 -0.6529 2.00000 274 -0.6477 2.00000 275 -0.6029 2.00000 276 -0.5775 2.00000 277 -0.5631 2.00000 278 -0.4857 2.00000 279 -0.3652 2.00000 280 -0.3565 2.00000 281 5.3953 0.00000 282 5.7037 0.00000 283 5.8048 0.00000 284 5.8791 0.00000 285 6.4078 0.00000 286 6.4810 0.00000 287 6.6270 0.00000 288 6.7558 0.00000 289 6.7608 0.00000 290 6.9067 0.00000 291 7.0953 0.00000 292 7.0986 0.00000 293 7.1779 0.00000 294 7.2771 0.00000 295 7.3096 0.00000 296 7.3714 0.00000 297 7.3728 0.00000 298 7.4642 0.00000 299 7.5179 0.00000 300 7.5221 0.00000 301 7.5926 0.00000 302 7.6440 0.00000 303 7.6587 0.00000 304 7.7938 0.00000 305 7.8276 0.00000 306 7.8364 0.00000 307 7.8925 0.00000 308 7.9188 0.00000 309 7.9218 0.00000 310 7.9596 0.00000 311 8.0337 0.00000 312 8.0408 0.00000 313 8.0647 0.00000 314 8.1119 0.00000 315 8.1288 0.00000 316 8.1676 0.00000 317 8.2011 0.00000 318 8.2126 0.00000 319 8.2542 0.00000 320 8.2612 0.00000 321 8.3702 0.00000 322 8.3772 0.00000 323 8.4092 0.00000 324 8.4265 0.00000 325 8.4748 0.00000 326 8.4755 0.00000 327 8.5100 0.00000 328 8.5262 0.00000 329 8.5479 0.00000 330 8.5802 0.00000 331 8.6370 0.00000 332 8.6426 0.00000 333 8.6744 0.00000 334 8.7106 0.00000 335 8.7657 0.00000 336 8.7992 0.00000 337 8.8118 0.00000 338 8.8153 0.00000 339 8.8541 0.00000 340 8.9223 0.00000 341 8.9410 0.00000 342 8.9924 0.00000 343 9.0460 0.00000 344 9.0484 0.00000 345 9.0965 0.00000 346 9.1055 0.00000 347 9.1544 0.00000 348 9.1595 0.00000 349 9.1699 0.00000 350 9.1898 0.00000 351 9.1946 0.00000 352 9.2748 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9861 2.00000 2 -27.9861 2.00000 3 -27.6458 2.00000 4 -27.6457 2.00000 5 -27.5480 2.00000 6 -27.5479 2.00000 7 -27.5416 2.00000 8 -27.5415 2.00000 9 -23.4737 2.00000 10 -23.4674 2.00000 11 -23.4085 2.00000 12 -23.4019 2.00000 13 -23.1157 2.00000 14 -23.1080 2.00000 15 -23.0531 2.00000 16 -23.0505 2.00000 17 -20.0144 2.00000 18 -19.9821 2.00000 19 -19.9346 2.00000 20 -19.8925 2.00000 21 -19.7672 2.00000 22 -19.7636 2.00000 23 -19.7313 2.00000 24 -19.7268 2.00000 25 -19.6772 2.00000 26 -19.6684 2.00000 27 -19.6283 2.00000 28 -19.6272 2.00000 29 -19.5577 2.00000 30 -19.5528 2.00000 31 -19.5463 2.00000 32 -19.5362 2.00000 33 -19.5229 2.00000 34 -19.4944 2.00000 35 -19.4843 2.00000 36 -19.4738 2.00000 37 -19.2969 2.00000 38 -19.2812 2.00000 39 -19.2402 2.00000 40 -19.2233 2.00000 41 -19.2197 2.00000 42 -19.2143 2.00000 43 -19.1941 2.00000 44 -19.1820 2.00000 45 -19.1792 2.00000 46 -19.1697 2.00000 47 -19.1171 2.00000 48 -19.1011 2.00000 49 -19.0879 2.00000 50 -19.0714 2.00000 51 -18.9591 2.00000 52 -18.9274 2.00000 53 -18.9208 2.00000 54 -18.9196 2.00000 55 -18.8780 2.00000 56 -18.8641 2.00000 57 -18.8604 2.00000 58 -18.8579 2.00000 59 -18.8189 2.00000 60 -18.7990 2.00000 61 -18.7634 2.00000 62 -18.7399 2.00000 63 -13.4329 2.00000 64 -13.4318 2.00000 65 -12.8723 2.00000 66 -12.8681 2.00000 67 -12.7909 2.00000 68 -12.7884 2.00000 69 -12.7285 2.00000 70 -12.7240 2.00000 71 -11.5001 2.00000 72 -11.4999 2.00000 73 -11.4936 2.00000 74 -11.4901 2.00000 75 -11.4632 2.00000 76 -11.4631 2.00000 77 -11.1837 2.00000 78 -11.1792 2.00000 79 -11.1594 2.00000 80 -11.1552 2.00000 81 -11.1525 2.00000 82 -11.1484 2.00000 83 -11.1309 2.00000 84 -11.1234 2.00000 85 -11.0972 2.00000 86 -11.0947 2.00000 87 -11.0685 2.00000 88 -11.0632 2.00000 89 -11.0443 2.00000 90 -11.0404 2.00000 91 -11.0404 2.00000 92 -11.0380 2.00000 93 -11.0291 2.00000 94 -11.0263 2.00000 95 -9.4461 2.00000 96 -9.2514 2.00000 97 -9.2314 2.00000 98 -9.0840 2.00000 99 -9.0628 2.00000 100 -8.9093 2.00000 101 -8.9013 2.00000 102 -8.7235 2.00000 103 -8.0460 2.00000 104 -7.9733 2.00000 105 -7.9175 2.00000 106 -7.7219 2.00000 107 -7.6862 2.00000 108 -7.6759 2.00000 109 -7.6419 2.00000 110 -7.6075 2.00000 111 -7.5983 2.00000 112 -7.5129 2.00000 113 -7.4983 2.00000 114 -7.4407 2.00000 115 -7.4375 2.00000 116 -7.4013 2.00000 117 -7.3908 2.00000 118 -7.3184 2.00000 119 -7.2915 2.00000 120 -7.2895 2.00000 121 -7.2728 2.00000 122 -7.1811 2.00000 123 -7.1800 2.00000 124 -7.1031 2.00000 125 -7.0326 2.00000 126 -6.9124 2.00000 127 -6.8957 2.00000 128 -6.8840 2.00000 129 -6.7847 2.00000 130 -6.7559 2.00000 131 -6.6773 2.00000 132 -6.6349 2.00000 133 -6.6240 2.00000 134 -6.6215 2.00000 135 -6.5259 2.00000 136 -6.5047 2.00000 137 -6.3653 2.00000 138 -6.3088 2.00000 139 -6.3055 2.00000 140 -6.2930 2.00000 141 -6.2640 2.00000 142 -6.1780 2.00000 143 -6.1344 2.00000 144 -6.1290 2.00000 145 -5.9588 2.00000 146 -5.9134 2.00000 147 -5.7329 2.00000 148 -5.7250 2.00000 149 -5.3423 2.00000 150 -5.2332 2.00000 151 -5.1963 2.00000 152 -5.1466 2.00000 153 -4.9498 2.00000 154 -4.9190 2.00000 155 -4.8277 2.00000 156 -4.8060 2.00000 157 -4.7802 2.00000 158 -4.6582 2.00000 159 -4.6237 2.00000 160 -4.5834 2.00000 161 -4.5737 2.00000 162 -4.5652 2.00000 163 -4.4667 2.00000 164 -4.4012 2.00000 165 -4.3050 2.00000 166 -4.2900 2.00000 167 -4.2284 2.00000 168 -4.2030 2.00000 169 -3.8143 2.00000 170 -3.8065 2.00000 171 -3.7804 2.00000 172 -3.6405 2.00000 173 -3.6197 2.00000 174 -3.5737 2.00000 175 -3.4881 2.00000 176 -3.4405 2.00000 177 -3.3863 2.00000 178 -3.3769 2.00000 179 -3.3459 2.00000 180 -3.3356 2.00000 181 -3.3171 2.00000 182 -3.2773 2.00000 183 -3.2360 2.00000 184 -3.2126 2.00000 185 -3.1786 2.00000 186 -3.1697 2.00000 187 -3.1622 2.00000 188 -3.1231 2.00000 189 -3.1168 2.00000 190 -3.1006 2.00000 191 -3.0879 2.00000 192 -3.0540 2.00000 193 -3.0379 2.00000 194 -2.9854 2.00000 195 -2.9547 2.00000 196 -2.9428 2.00000 197 -2.8749 2.00000 198 -2.8338 2.00000 199 -2.7976 2.00000 200 -2.7681 2.00000 201 -2.7354 2.00000 202 -2.7233 2.00000 203 -2.6380 2.00000 204 -2.6296 2.00000 205 -2.6138 2.00000 206 -2.5689 2.00000 207 -2.5333 2.00000 208 -2.5207 2.00000 209 -2.4296 2.00000 210 -2.3469 2.00000 211 -2.3145 2.00000 212 -2.2999 2.00000 213 -2.2687 2.00000 214 -2.2425 2.00000 215 -2.1981 2.00000 216 -2.1697 2.00000 217 -2.1599 2.00000 218 -2.0570 2.00000 219 -2.0034 2.00000 220 -1.9954 2.00000 221 -1.9645 2.00000 222 -1.9636 2.00000 223 -1.8783 2.00000 224 -1.7871 2.00000 225 -1.7692 2.00000 226 -1.7611 2.00000 227 -1.7517 2.00000 228 -1.7384 2.00000 229 -1.5600 2.00000 230 -1.5451 2.00000 231 -1.5379 2.00000 232 -1.5305 2.00000 233 -1.4764 2.00000 234 -1.4730 2.00000 235 -1.4256 2.00000 236 -1.3955 2.00000 237 -1.3403 2.00000 238 -1.3051 2.00000 239 -1.2626 2.00000 240 -1.2595 2.00000 241 -1.2205 2.00000 242 -1.2119 2.00000 243 -1.1826 2.00000 244 -1.1803 2.00000 245 -1.1515 2.00000 246 -1.1314 2.00000 247 -1.0754 2.00000 248 -1.0664 2.00000 249 -1.0419 2.00000 250 -1.0157 2.00000 251 -1.0030 2.00000 252 -0.9975 2.00000 253 -0.9540 2.00000 254 -0.9515 2.00000 255 -0.9282 2.00000 256 -0.9199 2.00000 257 -0.9167 2.00000 258 -0.9153 2.00000 259 -0.8943 2.00000 260 -0.8651 2.00000 261 -0.8638 2.00000 262 -0.8605 2.00000 263 -0.8564 2.00000 264 -0.8235 2.00000 265 -0.8171 2.00000 266 -0.7857 2.00000 267 -0.7611 2.00000 268 -0.7440 2.00000 269 -0.7290 2.00000 270 -0.7228 2.00000 271 -0.7086 2.00000 272 -0.6773 2.00000 273 -0.6528 2.00000 274 -0.6507 2.00000 275 -0.6208 2.00000 276 -0.5950 2.00000 277 -0.5554 2.00000 278 -0.4901 2.00000 279 -0.3554 2.00000 280 -0.3545 2.00000 281 5.4808 0.00000 282 5.7261 0.00000 283 5.9552 0.00000 284 6.0013 0.00000 285 6.0535 0.00000 286 6.2288 0.00000 287 6.3635 0.00000 288 6.7162 0.00000 289 7.0002 0.00000 290 7.0163 0.00000 291 7.1634 0.00000 292 7.2224 0.00000 293 7.2424 0.00000 294 7.2948 0.00000 295 7.3379 0.00000 296 7.3805 0.00000 297 7.4020 0.00000 298 7.4032 0.00000 299 7.4583 0.00000 300 7.5837 0.00000 301 7.6191 0.00000 302 7.6662 0.00000 303 7.7680 0.00000 304 7.7758 0.00000 305 7.7899 0.00000 306 7.8560 0.00000 307 7.8897 0.00000 308 7.8969 0.00000 309 7.9097 0.00000 310 7.9892 0.00000 311 8.0101 0.00000 312 8.0576 0.00000 313 8.0798 0.00000 314 8.1284 0.00000 315 8.1323 0.00000 316 8.1513 0.00000 317 8.1588 0.00000 318 8.2350 0.00000 319 8.2365 0.00000 320 8.2733 0.00000 321 8.3003 0.00000 322 8.3393 0.00000 323 8.3795 0.00000 324 8.3821 0.00000 325 8.4193 0.00000 326 8.4334 0.00000 327 8.4686 0.00000 328 8.5480 0.00000 329 8.5719 0.00000 330 8.6106 0.00000 331 8.6228 0.00000 332 8.6632 0.00000 333 8.7162 0.00000 334 8.7703 0.00000 335 8.7722 0.00000 336 8.7895 0.00000 337 8.8046 0.00000 338 8.8588 0.00000 339 8.8781 0.00000 340 8.8962 0.00000 341 8.9124 0.00000 342 8.9234 0.00000 343 8.9372 0.00000 344 9.0442 0.00000 345 9.0567 0.00000 346 9.1058 0.00000 347 9.1758 0.00000 348 9.2210 0.00000 349 9.2246 0.00000 350 9.2348 0.00000 351 9.2633 0.00000 352 9.2670 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.152 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.152 -2.161 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.726 0.000 -0.000 -16.480 0.000 -0.000 -0.001 -0.001 0.000 -16.728 0.001 0.000 -16.483 0.001 -0.001 -0.001 -0.000 0.001 -16.727 -0.000 0.001 -16.481 0.000 0.000 -16.480 0.000 -0.000 -16.230 0.000 -0.000 -0.001 -0.001 0.000 -16.483 0.001 0.000 -16.233 0.001 -0.001 -0.001 -0.000 0.001 -16.481 -0.000 0.001 -16.232 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.017 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.224 0.000 0.084 0.014 0.000 -0.073 -0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.400 0.000 0.000 -1.371 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.017 0.084 0.000 3.233 0.004 0.000 -1.240 0.005 0.000 0.000 0.033 -0.014 -0.005 -0.025 0.014 0.000 0.004 3.332 0.000 0.005 -1.322 0.000 0.000 -0.018 -0.008 -0.011 0.000 0.000 -1.371 0.000 0.000 1.355 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.073 0.000 -1.240 0.005 0.000 1.256 -0.015 0.000 0.000 -0.027 0.014 0.004 0.025 -0.001 0.000 0.005 -1.322 0.000 -0.015 1.322 0.000 0.000 0.014 0.008 0.012 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.011 0.000 0.004 0.012 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2997854 Edisp (eV): -12.71578 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.77082 1160.77082 1160.77082 Ewald -5426.17199 -8333.60099 -7296.95396 -0.00000 0.00000 406.84440 Hartree 5823.75333 3872.42141 4330.91703 0.00001 0.00001 270.86545 E(xc) -2509.72451 -2514.29410 -2510.96727 0.00014 0.00002 1.26359 Local -8686.00252 -4038.86327 -5329.35055 0.00179 -0.00000 -653.92558 n-local -688.29313 -696.88666 -688.55872 -0.01440 -0.00010 -1.83677 augment 157.14966 170.46778 156.22152 -0.00201 0.00017 -0.68688 Kinetic 10182.37558 10394.89105 10191.43850 0.06246 0.00110 -22.91453 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83095 -14.92085 -13.59849 -0.00000 0.00000 0.33852 ------------------------------------------------------------------------------------- Total 0.02631 -0.01481 -0.08113 0.00000 0.00000 -0.05181 in kB 0.02834 -0.01595 -0.08738 0.00000 0.00000 -0.05580 external pressure = -0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.57 direct lattice vectors reciprocal lattice vectors 19.738584577 0.000000000 -0.105338593 0.050686943 -0.062537582 0.004637623 9.869292289 7.995192428 -0.052669297 0.000000000 0.125075163 0.000000000 -0.862869592 0.000000000 9.430741649 0.000566158 0.000000000 0.106088000 length of vectors 19.738865655 12.701527715 9.470133683 0.080632642 0.125075163 0.106089511 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.134E-04 0.492E+02 0.127E+03 0.274E-11 -.497E+02 0.570E+00 0.271E-19 0.492E+00 0.446E-02 -.811E-07 0.152E-03 0.128E+03 -.134E-04 -.492E+02 -.127E+03 0.658E-12 0.497E+02 -.570E+00 -.271E-19 -.492E+00 -.446E-02 0.811E-07 -.152E-03 -.133E+03 0.765E-07 0.588E+02 0.133E+03 0.723E-11 -.590E+02 0.658E+00 0.000E+00 0.179E+00 0.121E-02 0.838E-07 -.106E-02 0.133E+03 -.765E-07 -.588E+02 -.133E+03 0.553E-11 0.590E+02 -.658E+00 0.000E+00 -.179E+00 -.121E-02 -.838E-07 0.106E-02 -.351E+02 -.764E+02 -.644E+02 0.346E+02 0.758E+02 0.650E+02 0.483E+00 0.583E+00 -.450E+00 0.324E-02 -.761E-03 0.106E-02 0.351E+02 -.764E+02 0.644E+02 -.346E+02 0.758E+02 -.650E+02 -.483E+00 0.583E+00 0.450E+00 -.324E-02 -.761E-03 -.106E-02 0.351E+02 0.764E+02 0.644E+02 -.346E+02 -.758E+02 -.650E+02 -.483E+00 -.583E+00 0.450E+00 -.324E-02 0.761E-03 -.106E-02 -.351E+02 0.764E+02 -.644E+02 0.346E+02 -.758E+02 0.650E+02 0.483E+00 -.583E+00 -.450E+00 0.324E-02 0.761E-03 0.106E-02 -.694E-12 -.293E-13 -.216E-11 0.150E-12 0.439E-12 -.110E-12 -.379E-28 0.000E+00 -.101E-27 0.854E-12 -.528E-12 -.330E-12 -.590E-15 0.105E-12 0.210E-13 -.163E-11 -.834E-11 0.203E-11 0.252E-28 0.000E+00 -.101E-27 -.104E-12 -.298E-12 0.163E-14 -.599E-13 -.410E-14 -.380E-13 0.653E-13 -.113E-11 -.291E-12 -.252E-28 0.000E+00 0.000E+00 -.423E-12 0.818E-12 -.455E-12 -.503E-12 -.371E-12 0.188E-11 0.818E-12 0.727E-12 0.549E-12 -.505E-28 0.000E+00 0.000E+00 -.583E-12 -.138E-13 0.996E-12 -.154E+01 0.132E+01 0.308E+01 0.150E+01 -.117E+01 -.349E+01 0.470E-01 -.109E+00 0.393E+00 0.127E-03 -.814E-03 -.394E-03 0.154E+01 0.132E+01 -.308E+01 -.150E+01 -.117E+01 0.349E+01 -.470E-01 -.109E+00 -.393E+00 -.127E-03 -.814E-03 0.394E-03 0.154E+01 -.132E+01 -.308E+01 -.150E+01 0.117E+01 0.349E+01 -.470E-01 0.109E+00 -.393E+00 -.127E-03 0.814E-03 0.394E-03 -.154E+01 -.132E+01 0.308E+01 0.150E+01 0.117E+01 -.349E+01 0.470E-01 0.109E+00 0.393E+00 0.127E-03 0.814E-03 -.394E-03 -.556E+02 -.354E+00 -.319E+01 0.546E+02 -.139E+01 0.397E+01 0.105E+01 0.177E+01 -.792E+00 0.450E-02 0.490E-03 -.198E-02 0.556E+02 -.354E+00 0.319E+01 -.546E+02 -.139E+01 -.397E+01 -.105E+01 0.177E+01 0.792E+00 -.450E-02 0.490E-03 0.198E-02 0.556E+02 0.354E+00 0.319E+01 -.546E+02 0.139E+01 -.397E+01 -.105E+01 -.177E+01 0.792E+00 -.450E-02 -.490E-03 0.198E-02 -.556E+02 0.354E+00 -.319E+01 0.546E+02 0.139E+01 0.397E+01 0.105E+01 -.177E+01 -.792E+00 0.450E-02 -.490E-03 -.198E-02 0.484E+02 0.202E+01 0.104E+02 -.509E+02 -.803E+00 -.103E+02 0.241E+01 -.121E+01 -.155E+00 -.210E-02 0.951E-03 -.114E-03 -.484E+02 0.202E+01 -.104E+02 0.509E+02 -.803E+00 0.103E+02 -.241E+01 -.121E+01 0.155E+00 0.210E-02 0.951E-03 0.114E-03 -.484E+02 -.202E+01 -.104E+02 0.509E+02 0.803E+00 0.103E+02 -.241E+01 0.121E+01 0.155E+00 0.210E-02 -.951E-03 0.114E-03 0.484E+02 -.202E+01 0.104E+02 -.509E+02 0.803E+00 -.103E+02 0.241E+01 0.121E+01 -.155E+00 -.210E-02 -.951E-03 -.114E-03 0.129E+02 -.689E-05 -.541E+02 -.133E+02 -.281E-11 0.543E+02 0.401E+00 0.000E+00 -.208E+00 -.269E-03 0.150E-06 0.264E-02 -.129E+02 0.689E-05 0.541E+02 0.133E+02 0.389E-11 -.543E+02 -.401E+00 0.000E+00 0.208E+00 0.269E-03 -.150E-06 -.264E-02 0.321E+02 -.171E-05 0.735E+02 -.326E+02 -.978E-11 -.741E+02 0.599E+00 0.000E+00 0.574E+00 -.281E-03 0.161E-06 0.624E-03 -.321E+02 0.171E-05 -.735E+02 0.326E+02 0.131E-10 0.741E+02 -.599E+00 0.000E+00 -.574E+00 0.281E-03 -.161E-06 -.624E-03 0.190E+02 -.783E+02 0.293E+02 -.192E+02 0.785E+02 -.297E+02 0.293E+00 -.135E+00 0.321E+00 0.207E-02 0.184E-03 -.111E-02 -.190E+02 -.783E+02 -.293E+02 0.192E+02 0.785E+02 0.297E+02 -.293E+00 -.135E+00 -.321E+00 -.207E-02 0.184E-03 0.111E-02 -.190E+02 0.783E+02 -.293E+02 0.192E+02 -.785E+02 0.297E+02 -.293E+00 0.135E+00 -.321E+00 -.207E-02 -.184E-03 0.111E-02 0.190E+02 0.783E+02 0.293E+02 -.192E+02 -.785E+02 -.297E+02 0.293E+00 0.135E+00 0.321E+00 0.207E-02 -.184E-03 -.111E-02 0.252E+02 -.217E+03 0.963E+02 -.352E+02 0.253E+03 -.116E+03 0.101E+02 -.357E+02 0.196E+02 0.597E-03 0.813E-03 -.345E-03 -.252E+02 -.217E+03 -.963E+02 0.352E+02 0.253E+03 0.116E+03 -.101E+02 -.357E+02 -.196E+02 -.597E-03 0.813E-03 0.344E-03 -.252E+02 0.217E+03 -.963E+02 0.352E+02 -.253E+03 0.116E+03 -.101E+02 0.357E+02 -.196E+02 -.597E-03 -.813E-03 0.345E-03 0.252E+02 0.217E+03 0.963E+02 -.352E+02 -.253E+03 -.116E+03 0.101E+02 0.357E+02 0.196E+02 0.597E-03 -.813E-03 -.344E-03 0.649E+01 0.225E+03 0.113E+03 -.152E+02 -.262E+03 -.135E+03 0.870E+01 0.361E+02 0.219E+02 0.235E-02 -.211E-02 0.372E-03 -.649E+01 0.225E+03 -.113E+03 0.152E+02 -.262E+03 0.135E+03 -.870E+01 0.361E+02 -.219E+02 -.235E-02 -.211E-02 -.372E-03 -.649E+01 -.225E+03 -.113E+03 0.152E+02 0.262E+03 0.135E+03 -.870E+01 -.361E+02 -.219E+02 -.235E-02 0.211E-02 -.372E-03 0.649E+01 -.225E+03 0.113E+03 -.152E+02 0.262E+03 -.135E+03 0.870E+01 -.361E+02 0.219E+02 0.235E-02 0.211E-02 0.372E-03 0.352E+02 0.440E+01 -.235E+03 -.496E+02 -.532E+01 0.276E+03 0.145E+02 0.903E+00 -.416E+02 0.306E-02 -.128E-02 -.907E-03 -.352E+02 0.440E+01 0.235E+03 0.496E+02 -.532E+01 -.276E+03 -.145E+02 0.903E+00 0.416E+02 -.306E-02 -.128E-02 0.907E-03 -.352E+02 -.440E+01 0.235E+03 0.496E+02 0.532E+01 -.276E+03 -.145E+02 -.903E+00 0.416E+02 -.306E-02 0.128E-02 0.907E-03 0.352E+02 -.440E+01 -.235E+03 -.496E+02 0.532E+01 0.276E+03 0.145E+02 -.903E+00 -.416E+02 0.306E-02 0.128E-02 -.907E-03 -.118E+02 -.202E+03 0.106E+03 0.328E+01 0.235E+03 -.124E+03 0.853E+01 -.339E+02 0.176E+02 0.208E-02 -.894E-03 -.887E-03 0.118E+02 -.202E+03 -.106E+03 -.328E+01 0.235E+03 0.124E+03 -.853E+01 -.339E+02 -.176E+02 -.208E-02 -.894E-03 0.887E-03 0.118E+02 0.202E+03 -.106E+03 -.328E+01 -.235E+03 0.124E+03 -.853E+01 0.339E+02 -.176E+02 -.208E-02 0.894E-03 0.887E-03 -.118E+02 0.202E+03 0.106E+03 0.328E+01 -.235E+03 -.124E+03 0.853E+01 0.339E+02 0.176E+02 0.208E-02 0.894E-03 -.887E-03 0.141E+02 0.195E+03 0.108E+03 -.249E+02 -.227E+03 -.125E+03 0.108E+02 0.324E+02 0.176E+02 0.845E-03 -.114E-02 -.956E-03 -.141E+02 0.195E+03 -.108E+03 0.249E+02 -.227E+03 0.125E+03 -.108E+02 0.324E+02 -.176E+02 -.845E-03 -.114E-02 0.956E-03 -.141E+02 -.195E+03 -.108E+03 0.249E+02 0.227E+03 0.125E+03 -.108E+02 -.324E+02 -.176E+02 -.845E-03 0.114E-02 0.956E-03 0.141E+02 -.195E+03 0.108E+03 -.249E+02 0.227E+03 -.125E+03 0.108E+02 -.324E+02 0.176E+02 0.845E-03 0.114E-02 -.956E-03 0.285E+02 -.225E+01 -.219E+03 -.410E+02 0.302E+01 0.258E+03 0.125E+02 -.753E+00 -.388E+02 0.128E-02 -.134E-02 0.166E-02 -.285E+02 -.225E+01 0.219E+03 0.410E+02 0.302E+01 -.258E+03 -.125E+02 -.753E+00 0.388E+02 -.128E-02 -.134E-02 -.166E-02 -.285E+02 0.225E+01 0.219E+03 0.410E+02 -.302E+01 -.258E+03 -.125E+02 0.753E+00 0.388E+02 -.128E-02 0.134E-02 -.166E-02 0.285E+02 0.225E+01 -.219E+03 -.410E+02 -.302E+01 0.258E+03 0.125E+02 0.753E+00 -.388E+02 0.128E-02 0.134E-02 0.166E-02 -.246E+03 -.490E+02 -.113E+02 0.287E+03 0.555E+02 0.152E+02 -.405E+02 -.653E+01 -.396E+01 0.424E-02 -.754E-04 0.574E-03 0.246E+03 -.490E+02 0.113E+02 -.287E+03 0.555E+02 -.152E+02 0.405E+02 -.653E+01 0.396E+01 -.424E-02 -.754E-04 -.574E-03 0.246E+03 0.490E+02 0.113E+02 -.287E+03 -.555E+02 -.152E+02 0.405E+02 0.653E+01 0.396E+01 -.424E-02 0.754E-04 -.574E-03 -.246E+03 0.490E+02 -.113E+02 0.287E+03 -.555E+02 0.152E+02 -.405E+02 0.653E+01 -.396E+01 0.424E-02 0.754E-04 0.574E-03 -.272E+03 0.180E+02 -.115E+01 0.319E+03 -.194E+02 0.200E+01 -.471E+02 0.143E+01 -.873E+00 0.311E-02 -.543E-03 0.619E-03 0.272E+03 0.180E+02 0.115E+01 -.319E+03 -.194E+02 -.200E+01 0.471E+02 0.143E+01 0.873E+00 -.311E-02 -.543E-03 -.619E-03 0.272E+03 -.180E+02 0.115E+01 -.319E+03 0.194E+02 -.200E+01 0.471E+02 -.143E+01 0.873E+00 -.311E-02 0.543E-03 -.619E-03 -.272E+03 -.180E+02 -.115E+01 0.319E+03 0.194E+02 0.200E+01 -.471E+02 -.143E+01 -.873E+00 0.311E-02 0.543E-03 0.619E-03 -.775E+01 -.359E-05 -.116E+03 -.619E+01 -.114E-10 0.829E+02 0.139E+02 0.000E+00 0.328E+02 0.765E-03 -.247E-06 0.233E-02 0.775E+01 0.359E-05 0.116E+03 0.619E+01 -.145E-11 -.829E+02 -.139E+02 0.000E+00 -.328E+02 -.765E-03 0.247E-06 -.233E-02 0.229E-01 0.251E-05 -.106E+03 -.410E+01 -.280E-11 0.726E+02 0.405E+01 0.000E+00 0.331E+02 0.408E-03 -.372E-07 0.877E-03 -.229E-01 -.251E-05 0.106E+03 0.410E+01 0.135E-11 -.726E+02 -.405E+01 0.000E+00 -.331E+02 -.408E-03 0.372E-07 -.877E-03 0.225E+02 0.522E+02 -.593E+00 -.280E+02 -.198E+02 -.868E+01 0.549E+01 -.324E+02 0.930E+01 0.130E-03 -.879E-03 -.160E-03 -.225E+02 0.522E+02 0.593E+00 0.280E+02 -.198E+02 0.868E+01 -.549E+01 -.324E+02 -.930E+01 -.130E-03 -.879E-03 0.160E-03 -.225E+02 -.522E+02 0.593E+00 0.280E+02 0.198E+02 0.868E+01 -.549E+01 0.324E+02 -.930E+01 -.130E-03 0.879E-03 0.160E-03 0.225E+02 -.522E+02 -.593E+00 -.280E+02 0.198E+02 -.868E+01 0.549E+01 0.324E+02 0.930E+01 0.130E-03 0.879E-03 -.160E-03 0.193E+02 -.107E+03 0.145E+03 -.553E+02 0.101E+03 -.163E+03 0.360E+02 0.632E+01 0.172E+02 0.162E-02 0.334E-03 -.162E-02 -.193E+02 -.107E+03 -.145E+03 0.553E+02 0.101E+03 0.163E+03 -.360E+02 0.632E+01 -.172E+02 -.162E-02 0.333E-03 0.162E-02 -.193E+02 0.107E+03 -.145E+03 0.553E+02 -.101E+03 0.163E+03 -.360E+02 -.632E+01 -.172E+02 -.162E-02 -.334E-03 0.162E-02 0.193E+02 0.107E+03 0.145E+03 -.553E+02 -.101E+03 -.163E+03 0.360E+02 -.632E+01 0.172E+02 0.162E-02 -.333E-03 -.162E-02 0.235E+02 0.113E+03 0.874E+02 -.607E+02 -.101E+03 -.865E+02 0.372E+02 -.113E+02 -.909E+00 -.265E-03 -.426E-02 -.165E-02 -.235E+02 0.113E+03 -.874E+02 0.607E+02 -.101E+03 0.865E+02 -.372E+02 -.113E+02 0.909E+00 0.265E-03 -.426E-02 0.165E-02 -.235E+02 -.113E+03 -.874E+02 0.607E+02 0.101E+03 0.865E+02 -.372E+02 0.113E+02 0.909E+00 0.265E-03 0.426E-02 0.165E-02 0.235E+02 -.113E+03 0.874E+02 -.607E+02 0.101E+03 -.865E+02 0.372E+02 0.113E+02 -.909E+00 -.265E-03 0.426E-02 -.165E-02 -.185E+02 0.340E+02 -.283E+02 0.397E+02 -.119E+02 0.411E+02 -.211E+02 -.222E+02 -.127E+02 0.118E-02 -.101E-02 -.280E-03 0.185E+02 0.340E+02 0.283E+02 -.397E+02 -.119E+02 -.411E+02 0.211E+02 -.222E+02 0.127E+02 -.118E-02 -.101E-02 0.280E-03 0.185E+02 -.340E+02 0.283E+02 -.397E+02 0.119E+02 -.411E+02 0.211E+02 0.222E+02 0.127E+02 -.118E-02 0.101E-02 0.280E-03 -.185E+02 -.340E+02 -.283E+02 0.397E+02 0.119E+02 0.411E+02 -.211E+02 0.222E+02 -.127E+02 0.118E-02 0.101E-02 -.280E-03 0.346E+02 -.289E-05 -.489E+02 -.628E+02 -.877E-12 0.262E+02 0.282E+02 0.271E-19 0.227E+02 0.227E-02 -.942E-07 0.922E-03 -.346E+02 0.289E-05 0.489E+02 0.628E+02 0.104E-11 -.262E+02 -.282E+02 -.271E-19 -.227E+02 -.227E-02 0.942E-07 -.922E-03 -.724E+02 -.431E-05 -.364E+02 0.804E+02 -.134E-11 0.379E+02 -.788E+01 0.000E+00 -.147E+01 -.102E-04 -.572E-07 0.340E-03 0.724E+02 0.431E-05 0.364E+02 -.804E+02 0.167E-12 -.379E+02 0.788E+01 0.000E+00 0.147E+01 0.102E-04 0.572E-07 -.340E-03 0.321E+02 -.579E-06 -.915E+02 -.361E+02 -.170E-11 0.990E+02 0.405E+01 0.000E+00 -.744E+01 0.130E-03 0.172E-07 0.261E-03 -.321E+02 0.579E-06 0.915E+02 0.361E+02 0.103E-11 -.990E+02 -.405E+01 0.000E+00 0.744E+01 -.130E-03 -.172E-07 -.261E-03 -.531E+02 0.279E-05 -.386E+02 0.599E+02 0.207E-11 0.415E+02 -.676E+01 0.847E-21 -.287E+01 0.814E-03 -.118E-07 0.561E-03 0.531E+02 -.279E-05 0.386E+02 -.599E+02 0.233E-13 -.415E+02 0.676E+01 -.847E-21 0.287E+01 -.814E-03 0.118E-07 -.561E-03 0.484E+02 0.801E-06 -.884E+02 -.536E+02 -.706E-12 0.951E+02 0.521E+01 0.847E-21 -.663E+01 -.266E-03 0.108E-07 0.440E-03 -.484E+02 -.801E-06 0.884E+02 0.536E+02 0.111E-12 -.951E+02 -.521E+01 -.847E-21 0.663E+01 0.266E-03 -.108E-07 -.440E-03 -.365E+02 0.277E+02 -.475E+02 0.409E+02 -.297E+02 0.526E+02 -.443E+01 0.198E+01 -.506E+01 -.108E-03 -.664E-04 -.148E-04 0.365E+02 0.277E+02 0.475E+02 -.409E+02 -.297E+02 -.526E+02 0.443E+01 0.198E+01 0.506E+01 0.108E-03 -.664E-04 0.148E-04 0.365E+02 -.277E+02 0.475E+02 -.409E+02 0.297E+02 -.526E+02 0.443E+01 -.198E+01 0.506E+01 0.108E-03 0.664E-04 0.148E-04 -.365E+02 -.277E+02 -.475E+02 0.409E+02 0.297E+02 0.526E+02 -.443E+01 -.198E+01 -.506E+01 -.108E-03 0.664E-04 -.148E-04 0.400E+02 0.655E+02 0.202E+02 -.441E+02 -.717E+02 -.221E+02 0.412E+01 0.612E+01 0.194E+01 -.117E-04 -.293E-03 -.105E-03 -.400E+02 0.655E+02 -.202E+02 0.441E+02 -.717E+02 0.221E+02 -.412E+01 0.612E+01 -.194E+01 0.117E-04 -.293E-03 0.105E-03 -.400E+02 -.655E+02 -.202E+02 0.441E+02 0.717E+02 0.221E+02 -.412E+01 -.612E+01 -.194E+01 0.117E-04 0.293E-03 0.105E-03 0.400E+02 -.655E+02 0.202E+02 -.441E+02 0.717E+02 -.221E+02 0.412E+01 -.612E+01 0.194E+01 -.117E-04 0.293E-03 -.105E-03 -.619E+02 -.177E+02 0.471E+02 0.688E+02 0.173E+02 -.508E+02 -.690E+01 0.470E+00 0.377E+01 0.503E-03 -.284E-04 -.221E-03 0.619E+02 -.177E+02 -.471E+02 -.688E+02 0.173E+02 0.508E+02 0.690E+01 0.470E+00 -.377E+01 -.503E-03 -.284E-04 0.221E-03 0.619E+02 0.177E+02 -.471E+02 -.688E+02 -.173E+02 0.508E+02 0.690E+01 -.470E+00 -.377E+01 -.503E-03 0.284E-04 0.221E-03 -.619E+02 0.177E+02 0.471E+02 0.688E+02 -.173E+02 -.508E+02 -.690E+01 -.470E+00 0.377E+01 0.503E-03 0.284E-04 -.221E-03 -.216E+02 -.460E+02 -.243E+02 0.231E+02 0.495E+02 0.311E+02 -.155E+01 -.359E+01 -.681E+01 0.494E-03 0.757E-04 -.445E-04 0.216E+02 -.460E+02 0.243E+02 -.231E+02 0.495E+02 -.311E+02 0.155E+01 -.359E+01 0.681E+01 -.494E-03 0.756E-04 0.445E-04 0.216E+02 0.460E+02 0.243E+02 -.231E+02 -.495E+02 -.311E+02 0.155E+01 0.359E+01 0.681E+01 -.494E-03 -.757E-04 0.445E-04 -.216E+02 0.460E+02 -.243E+02 0.231E+02 -.495E+02 0.311E+02 -.155E+01 0.359E+01 -.681E+01 0.494E-03 -.756E-04 -.445E-04 -.481E+02 0.232E+02 0.647E+02 0.531E+02 -.228E+02 -.714E+02 -.499E+01 -.465E+00 0.670E+01 0.165E-04 -.775E-03 -.171E-04 0.481E+02 0.232E+02 -.647E+02 -.531E+02 -.228E+02 0.714E+02 0.499E+01 -.465E+00 -.670E+01 -.164E-04 -.775E-03 0.171E-04 0.481E+02 -.232E+02 -.647E+02 -.531E+02 0.228E+02 0.714E+02 0.499E+01 0.465E+00 -.670E+01 -.165E-04 0.775E-03 0.171E-04 -.481E+02 -.232E+02 0.647E+02 0.531E+02 0.228E+02 -.714E+02 -.499E+01 0.465E+00 0.670E+01 0.164E-04 0.775E-03 -.171E-04 -.368E+02 0.552E+02 -.237E+02 0.402E+02 -.598E+02 0.295E+02 -.344E+01 0.458E+01 -.578E+01 -.148E-04 -.245E-03 -.376E-03 0.368E+02 0.552E+02 0.237E+02 -.402E+02 -.598E+02 -.295E+02 0.344E+01 0.458E+01 0.578E+01 0.148E-04 -.245E-03 0.376E-03 0.368E+02 -.552E+02 0.237E+02 -.402E+02 0.598E+02 -.295E+02 0.344E+01 -.458E+01 0.578E+01 0.148E-04 0.245E-03 0.376E-03 -.368E+02 -.552E+02 -.237E+02 0.402E+02 0.598E+02 0.295E+02 -.344E+01 -.458E+01 -.578E+01 -.148E-04 0.245E-03 -.376E-03 -.290E+01 0.799E+02 -.312E+01 0.362E+01 -.876E+02 0.253E+01 -.752E+00 0.765E+01 0.577E+00 0.281E-04 0.146E-03 0.951E-04 0.290E+01 0.799E+02 0.312E+01 -.362E+01 -.876E+02 -.253E+01 0.752E+00 0.765E+01 -.577E+00 -.280E-04 0.146E-03 -.951E-04 0.290E+01 -.799E+02 0.312E+01 -.362E+01 0.876E+02 -.253E+01 0.752E+00 -.765E+01 -.577E+00 -.281E-04 -.146E-03 -.951E-04 -.290E+01 -.799E+02 -.312E+01 0.362E+01 0.876E+02 0.253E+01 -.752E+00 -.765E+01 0.577E+00 0.280E-04 -.146E-03 0.951E-04 0.453E+02 -.100E+02 0.209E+02 -.521E+02 0.117E+02 -.247E+02 0.673E+01 -.173E+01 0.377E+01 0.553E-03 -.330E-03 0.636E-04 -.453E+02 -.100E+02 -.209E+02 0.521E+02 0.117E+02 0.247E+02 -.673E+01 -.173E+01 -.377E+01 -.553E-03 -.330E-03 -.636E-04 -.453E+02 0.100E+02 -.209E+02 0.521E+02 -.117E+02 0.247E+02 -.673E+01 0.173E+01 -.377E+01 -.553E-03 0.330E-03 -.636E-04 0.453E+02 0.100E+02 0.209E+02 -.521E+02 -.117E+02 -.247E+02 0.673E+01 0.173E+01 0.377E+01 0.553E-03 0.330E-03 0.636E-04 -.591E+02 -.451E-05 0.161E+02 0.662E+02 -.131E-13 -.186E+02 -.705E+01 0.000E+00 0.246E+01 -.153E-03 -.286E-07 0.291E-03 0.591E+02 0.451E-05 -.161E+02 -.662E+02 0.121E-12 0.186E+02 0.705E+01 0.000E+00 -.246E+01 0.153E-03 0.286E-07 -.291E-03 0.133E+02 -.830E-06 -.790E+02 -.137E+02 -.917E-14 0.871E+02 0.416E+00 0.424E-21 -.811E+01 0.352E-03 0.113E-07 -.221E-03 -.133E+02 0.830E-06 0.790E+02 0.137E+02 -.331E-12 -.871E+02 -.416E+00 -.424E-21 0.811E+01 -.352E-03 -.113E-07 0.221E-03 ----------------------------------------------------------------------------------------------- -.596E-10 0.255E-10 -.460E-10 0.325E-12 -.122E-13 0.102E-11 -.435E-13 0.400E-14 -.888E-14 0.680E-11 -.559E-11 -.203E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37913 0.00000 3.90450 -0.000536 -0.000000 -0.004883 5.49658 0.00000 5.42090 0.000536 -0.000000 0.004883 2.97042 0.00000 8.74625 0.001786 -0.000000 0.007064 15.90529 0.00000 0.57915 -0.001786 -0.000000 -0.007064 22.86504 4.95570 7.81998 -0.000186 -0.004676 -0.003591 15.74926 4.95570 1.40008 0.000186 -0.004676 0.003591 5.87996 3.03950 1.45275 0.000186 0.004676 0.003591 12.99575 3.03950 7.87265 -0.000186 0.004676 -0.003591 9.43786 0.00000 4.66270 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50321 3.99760 4.68904 0.000000 -0.000000 -0.000000 14.37250 3.99760 4.63637 0.000000 -0.000000 -0.000000 19.55631 4.00348 2.21139 -0.000209 0.011634 -0.007952 19.05799 4.00348 7.00868 0.000209 0.011634 0.007952 9.18869 3.99171 7.06135 0.000209 -0.011634 0.007952 9.68702 3.99171 2.26406 -0.000209 -0.011634 -0.007952 21.19606 5.27909 4.75869 0.002846 0.005453 0.004965 17.41824 5.27909 4.46138 -0.002846 0.005453 -0.004965 7.54895 2.71610 4.51405 -0.002846 -0.005453 -0.004965 11.32676 2.71610 4.81135 0.002846 -0.005453 0.004965 16.94677 2.72807 9.22660 -0.010765 -0.006389 -0.005015 21.66753 2.72807 -0.00654 0.010765 -0.006389 0.005015 11.79824 5.26712 0.04613 0.010765 0.006389 0.005015 7.07748 5.26712 9.27927 -0.010765 0.006389 -0.005015 3.87432 0.00000 2.53320 -0.005417 -0.000000 0.007458 15.00139 0.00000 6.79220 0.005417 -0.000000 -0.007458 2.23607 0.00000 5.69723 -0.002709 -0.000000 0.008509 16.63964 0.00000 3.62817 0.002709 -0.000000 -0.008509 23.23824 6.21238 1.16885 0.001706 -0.001104 -0.004045 15.37606 6.21238 8.05122 -0.001706 -0.001104 0.004045 5.50677 1.78281 8.10389 -0.001706 0.001104 0.004045 13.36895 1.78281 1.22151 0.001706 0.001104 -0.004045 20.33605 3.85541 8.57478 0.002382 -0.015951 0.012103 18.27825 3.85541 0.64528 -0.002382 -0.015951 -0.012103 8.40896 4.13978 0.69795 -0.002382 0.015951 -0.012103 10.46676 4.13978 8.62745 0.002382 0.015951 0.012103 20.78709 4.15335 3.88819 -0.000747 -0.016807 -0.007843 17.82721 4.15335 5.33188 0.000747 -0.016807 0.007843 7.95792 3.84184 5.38455 0.000747 0.016807 0.007843 10.91779 3.84184 3.94086 -0.000747 0.016807 -0.007843 20.61480 5.11726 6.10362 -0.007416 0.001043 0.007544 17.99949 5.11726 3.11644 0.007416 0.001043 -0.007544 8.13020 2.87793 3.16911 0.007416 -0.001043 -0.007544 10.74551 2.87793 6.15629 -0.007416 -0.001043 0.007544 20.75133 6.57649 4.14298 0.006910 0.012923 0.002708 17.86297 6.57649 5.07708 -0.006910 0.012923 -0.002708 7.99368 1.41871 5.12975 -0.006910 -0.012923 -0.002708 10.88203 1.41871 4.19565 0.006910 -0.012923 0.002708 20.28736 1.43850 8.83848 0.010335 0.016174 0.006051 18.32694 1.43850 0.38158 -0.010335 0.016174 -0.006051 8.45765 6.55669 0.43425 -0.010335 -0.016174 -0.006051 10.41806 6.55669 8.89115 0.010335 -0.016174 0.006051 21.13365 2.91532 1.37632 0.009447 0.006004 -0.019559 17.48065 2.91532 7.84375 -0.009447 0.006004 0.019559 7.61136 5.07987 7.89642 -0.009447 -0.006004 0.019559 11.26436 5.07987 1.42899 0.009447 -0.006004 -0.019559 22.68216 5.35303 4.86361 -0.003242 0.001111 -0.010301 15.93214 5.35303 4.35645 0.003242 0.001111 0.010301 6.06285 2.64216 4.40912 0.003242 -0.001111 0.010301 12.81286 2.64216 4.91628 -0.003242 -0.001111 -0.010301 3.39950 2.67941 0.11517 -0.027657 0.001176 -0.002303 15.47622 2.67941 9.21023 0.027657 0.001176 0.002303 25.34551 5.31578 9.15756 0.027657 -0.001176 0.002303 13.26879 5.31578 0.06251 -0.027657 -0.001176 -0.002303 0.71182 0.00000 1.95489 -0.035484 -0.000000 -0.024621 18.16389 0.00000 7.37052 0.035484 -0.000000 0.024621 9.97387 0.00000 6.62064 -0.022458 -0.000000 -0.015765 8.90184 0.00000 2.70477 0.022458 -0.000000 0.015765 3.60046 2.75176 6.07692 -0.010382 -0.008799 -0.006979 15.27525 2.75176 3.24848 0.010382 -0.008799 0.006979 25.14454 5.24343 3.19581 0.010382 0.008799 0.006979 13.46976 5.24343 6.02426 -0.010382 0.008799 -0.006979 20.26209 5.81620 1.51141 -0.005633 -0.006424 0.002920 18.35221 5.81620 7.70866 0.005633 -0.006424 -0.002920 8.48292 2.17899 7.76133 0.005633 0.006424 -0.002920 10.39279 2.17899 1.56407 -0.005633 0.006424 0.002920 19.74041 2.24574 6.13542 -0.006470 0.008713 -0.007662 18.87389 2.24574 3.08465 0.006470 0.008713 0.007662 9.00460 5.74945 3.13732 0.006470 -0.008713 0.007662 9.87112 5.74945 6.18809 -0.006470 -0.008713 -0.007662 3.59279 2.98140 3.16813 0.000543 0.011595 0.006150 15.28293 2.98140 6.15727 -0.000543 0.011595 -0.006150 25.15222 5.01379 6.10460 -0.000543 -0.011595 -0.006150 13.46208 5.01379 3.11546 0.000543 -0.011595 0.006150 12.23349 0.00000 7.91058 -0.036409 -0.000000 -0.027413 6.64222 0.00000 1.41482 0.036409 -0.000000 0.027413 1.67495 0.00000 2.15167 0.022230 -0.000000 0.008576 17.20076 0.00000 7.17374 -0.022230 -0.000000 -0.008576 0.25794 0.00000 2.81376 0.001265 -0.000000 0.017439 18.61778 0.00000 6.51164 -0.001265 -0.000000 -0.017439 10.88748 0.00000 7.02501 0.028811 -0.000000 0.004441 7.98824 0.00000 2.30039 -0.028811 -0.000000 -0.004441 9.37718 0.00000 7.38749 -0.006780 -0.000000 0.004266 9.49854 0.00000 1.93791 0.006780 -0.000000 -0.004266 4.23145 2.44473 6.79859 -0.001161 -0.000387 0.012115 14.64427 2.44473 2.52681 0.001161 -0.000387 -0.012115 24.51356 5.55046 2.47414 0.001161 0.000387 -0.012115 14.10074 5.55046 6.74592 -0.001161 0.000387 0.012115 3.07782 1.94403 5.83316 0.009232 0.003741 0.000907 15.79790 1.94403 3.49225 -0.009232 0.003741 -0.000907 25.66719 6.05117 3.43958 -0.009232 -0.003741 -0.000907 12.94711 6.05117 5.78049 0.009232 -0.003741 0.000907 21.13865 5.76027 1.05931 0.001917 -0.000684 -0.000717 17.47565 5.76027 8.16076 -0.001917 -0.000684 0.000717 7.60635 2.23492 8.21342 -0.001917 0.000684 0.000717 11.26936 2.23492 1.11198 0.001917 0.000684 -0.000717 20.47788 6.26413 2.36583 -0.008404 0.003610 0.010188 18.13642 6.26413 6.85423 0.008404 0.003610 -0.010188 8.26713 1.73106 6.90690 0.008404 -0.003610 -0.010188 10.60859 1.73106 2.41850 -0.008404 -0.003610 0.010188 20.34263 2.29286 5.36871 -0.000341 0.008940 0.001030 18.27167 2.29286 3.85136 0.000341 0.008940 -0.001030 8.40238 5.70233 3.90402 0.000341 -0.008940 -0.001030 10.47334 5.70233 5.42138 -0.000341 -0.008940 0.001030 20.17819 1.69312 6.81979 0.015461 -0.006019 -0.011649 18.43610 1.69312 2.40028 -0.015461 -0.006019 0.011649 8.56681 6.30208 2.45294 -0.015461 0.006019 0.011649 10.30890 6.30208 6.87246 0.015461 0.006019 -0.011649 3.68152 1.99890 3.08801 -0.006667 -0.005890 -0.000216 15.19419 1.99890 6.23739 0.006667 -0.005890 0.000216 25.06349 5.99629 6.18472 0.006667 0.005890 0.000216 13.55081 5.99629 3.03535 -0.006667 0.005890 -0.000216 22.48830 3.18517 2.58852 0.006240 -0.000895 -0.002996 16.12600 3.18517 6.63154 -0.006240 -0.000895 0.002996 6.25671 4.81002 6.68421 -0.006240 0.000895 0.002996 12.61901 4.81002 2.64119 0.006240 0.000895 -0.002996 13.17998 0.00000 7.61171 0.032544 -0.000000 -0.007999 5.69574 0.00000 1.71369 -0.032544 -0.000000 0.007999 12.21027 0.00000 8.89184 0.004991 -0.000000 0.009709 6.66545 0.00000 0.43357 -0.004991 -0.000000 -0.009709 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2135099909 eV energy without entropy= -689.2135099909 energy(sigma->0) = -689.21350999 d Force = 0.4628088E-03[ 0.344E-03, 0.582E-03] d Energy = 0.4732441E-03-0.104E-04 d Force =-0.1023144E+01[-0.102E+01,-0.102E+01] d Ewald =-0.6845893E+00-0.339E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1037756E-02 (-0.3631369E-01) number of electron 559.9999944 magnetization augmentation part 35.1093290 magnetization free energy = -0.676496699033E+03 energy without entropy= -0.676496699033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6816971E-03 (-0.8409249E-03) number of electron 559.9999944 magnetization augmentation part 35.1115887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9091 0.9091 free energy = -0.676497380730E+03 energy without entropy= -0.676497380730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.5805047E-04 (-0.1842926E-04) number of electron 559.9999944 magnetization augmentation part 35.1117869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4321 1.0890 1.7753 free energy = -0.676497322680E+03 energy without entropy= -0.676497322680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1567800E-04 (-0.1273567E-04) number of electron 559.9999944 magnetization augmentation part 35.1113362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3644 2.1682 0.9624 0.9624 free energy = -0.676497307002E+03 energy without entropy= -0.676497307002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.8109491E-06 (-0.2154430E-05) number of electron 559.9999944 magnetization augmentation part 35.1113362 magnetization free energy = -0.676497307813E+03 energy without entropy= -0.676497307813E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2625 2 -35.2625 3 -34.9030 4 -34.9030 5 -34.8104 6 -34.8104 7 -34.8104 8 -34.8104 9 -38.9027 10 -38.9397 11 -38.8346 12 -38.8346 13 -38.8270 14 -38.8270 15 -38.8270 16 -38.8270 17 -95.0144 18 -95.0144 19 -95.0144 20 -95.0144 21 -94.6937 22 -94.6937 23 -94.6937 24 -94.6937 25 -93.7530 26 -93.7530 27 -93.2109 28 -93.2109 29 -93.0899 30 -93.0899 31 -93.0899 32 -93.0899 33 -74.2751 34 -74.2751 35 -74.2751 36 -74.2751 37 -74.5390 38 -74.5390 39 -74.5390 40 -74.5390 41 -74.4837 42 -74.4837 43 -74.4837 44 -74.4837 45 -74.6952 46 -74.6952 47 -74.6952 48 -74.6952 49 -74.4077 50 -74.4077 51 -74.4077 52 -74.4077 53 -74.3608 54 -74.3608 55 -74.3608 56 -74.3608 57 -74.6030 58 -74.6030 59 -74.6030 60 -74.6030 61 -74.0319 62 -74.0319 63 -74.0319 64 -74.0319 65 -75.0189 66 -75.0189 67 -74.6777 68 -74.6777 69 -74.9316 70 -74.9316 71 -74.9316 72 -74.9316 73 -74.6949 74 -74.6949 75 -74.6949 76 -74.6949 77 -75.2526 78 -75.2526 79 -75.2526 80 -75.2526 81 -74.9369 82 -74.9368 83 -74.9369 84 -74.9368 85 -74.9160 86 -74.9160 87 -38.5290 88 -38.5290 89 -38.9332 90 -38.9332 91 -37.8314 92 -37.8314 93 -38.7586 94 -38.7586 95 -38.0587 96 -38.0587 97 -38.0587 98 -38.0587 99 -38.4001 100 -38.4002 101 -38.4001 102 -38.4002 103 -38.1018 104 -38.1019 105 -38.1018 106 -38.1019 107 -38.3117 108 -38.3117 109 -38.3117 110 -38.3117 111 -38.9418 112 -38.9418 113 -38.9418 114 -38.9418 115 -38.7541 116 -38.7541 117 -38.7541 118 -38.7541 119 -38.4309 120 -38.4308 121 -38.4309 122 -38.4308 123 -38.2406 124 -38.2406 125 -38.2406 126 -38.2406 127 -38.4271 128 -38.4271 129 -38.5642 130 -38.5642 E-fermi : -0.0436 XC(G=0): -8.6699 alpha+bet : -7.9204 Fermi energy: -0.0435935122 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9870 2.00000 2 -27.9870 2.00000 3 -27.6460 2.00000 4 -27.6459 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5415 2.00000 9 -23.4747 2.00000 10 -23.4653 2.00000 11 -23.4060 2.00000 12 -23.4028 2.00000 13 -23.1114 2.00000 14 -23.1058 2.00000 15 -23.0512 2.00000 16 -23.0464 2.00000 17 -20.0075 2.00000 18 -19.9743 2.00000 19 -19.9426 2.00000 20 -19.9041 2.00000 21 -19.7793 2.00000 22 -19.7571 2.00000 23 -19.7314 2.00000 24 -19.7294 2.00000 25 -19.6882 2.00000 26 -19.6620 2.00000 27 -19.6304 2.00000 28 -19.6282 2.00000 29 -19.5540 2.00000 30 -19.5443 2.00000 31 -19.5380 2.00000 32 -19.5342 2.00000 33 -19.5306 2.00000 34 -19.5004 2.00000 35 -19.4906 2.00000 36 -19.4807 2.00000 37 -19.3080 2.00000 38 -19.2762 2.00000 39 -19.2307 2.00000 40 -19.2294 2.00000 41 -19.2155 2.00000 42 -19.2093 2.00000 43 -19.1824 2.00000 44 -19.1793 2.00000 45 -19.1763 2.00000 46 -19.1740 2.00000 47 -19.1213 2.00000 48 -19.1054 2.00000 49 -19.0914 2.00000 50 -19.0558 2.00000 51 -18.9556 2.00000 52 -18.9211 2.00000 53 -18.9166 2.00000 54 -18.9132 2.00000 55 -18.8743 2.00000 56 -18.8597 2.00000 57 -18.8582 2.00000 58 -18.8564 2.00000 59 -18.8227 2.00000 60 -18.8015 2.00000 61 -18.7659 2.00000 62 -18.7407 2.00000 63 -13.4299 2.00000 64 -13.4284 2.00000 65 -12.8718 2.00000 66 -12.8663 2.00000 67 -12.8025 2.00000 68 -12.7996 2.00000 69 -12.7288 2.00000 70 -12.7264 2.00000 71 -11.5000 2.00000 72 -11.4998 2.00000 73 -11.4936 2.00000 74 -11.4913 2.00000 75 -11.4608 2.00000 76 -11.4608 2.00000 77 -11.1837 2.00000 78 -11.1789 2.00000 79 -11.1595 2.00000 80 -11.1542 2.00000 81 -11.1524 2.00000 82 -11.1494 2.00000 83 -11.1285 2.00000 84 -11.1234 2.00000 85 -11.0979 2.00000 86 -11.0940 2.00000 87 -11.0680 2.00000 88 -11.0641 2.00000 89 -11.0450 2.00000 90 -11.0406 2.00000 91 -11.0382 2.00000 92 -11.0382 2.00000 93 -11.0287 2.00000 94 -11.0268 2.00000 95 -9.4819 2.00000 96 -9.3062 2.00000 97 -9.2756 2.00000 98 -9.1001 2.00000 99 -9.0701 2.00000 100 -8.8286 2.00000 101 -8.8209 2.00000 102 -8.6725 2.00000 103 -8.0793 2.00000 104 -7.9218 2.00000 105 -7.8595 2.00000 106 -7.7033 2.00000 107 -7.7009 2.00000 108 -7.6675 2.00000 109 -7.6473 2.00000 110 -7.6143 2.00000 111 -7.5868 2.00000 112 -7.5190 2.00000 113 -7.4780 2.00000 114 -7.4506 2.00000 115 -7.4385 2.00000 116 -7.4324 2.00000 117 -7.3990 2.00000 118 -7.3378 2.00000 119 -7.3252 2.00000 120 -7.2954 2.00000 121 -7.2468 2.00000 122 -7.1788 2.00000 123 -7.1665 2.00000 124 -7.0591 2.00000 125 -7.0248 2.00000 126 -6.9644 2.00000 127 -6.9594 2.00000 128 -6.8559 2.00000 129 -6.7900 2.00000 130 -6.7410 2.00000 131 -6.6500 2.00000 132 -6.6481 2.00000 133 -6.6363 2.00000 134 -6.5956 2.00000 135 -6.5640 2.00000 136 -6.5216 2.00000 137 -6.3771 2.00000 138 -6.3701 2.00000 139 -6.3413 2.00000 140 -6.2406 2.00000 141 -6.2154 2.00000 142 -6.2023 2.00000 143 -6.0932 2.00000 144 -6.0831 2.00000 145 -5.9402 2.00000 146 -5.9396 2.00000 147 -5.7504 2.00000 148 -5.7077 2.00000 149 -5.3496 2.00000 150 -5.3132 2.00000 151 -5.1707 2.00000 152 -5.1470 2.00000 153 -4.9429 2.00000 154 -4.8617 2.00000 155 -4.8582 2.00000 156 -4.8526 2.00000 157 -4.7759 2.00000 158 -4.6812 2.00000 159 -4.6202 2.00000 160 -4.5884 2.00000 161 -4.5786 2.00000 162 -4.5192 2.00000 163 -4.4454 2.00000 164 -4.4236 2.00000 165 -4.3363 2.00000 166 -4.3004 2.00000 167 -4.1395 2.00000 168 -4.1267 2.00000 169 -3.8211 2.00000 170 -3.7511 2.00000 171 -3.7375 2.00000 172 -3.7017 2.00000 173 -3.6514 2.00000 174 -3.6098 2.00000 175 -3.5387 2.00000 176 -3.4995 2.00000 177 -3.4761 2.00000 178 -3.4528 2.00000 179 -3.4214 2.00000 180 -3.3607 2.00000 181 -3.2777 2.00000 182 -3.2651 2.00000 183 -3.2493 2.00000 184 -3.2345 2.00000 185 -3.2111 2.00000 186 -3.1873 2.00000 187 -3.1824 2.00000 188 -3.1441 2.00000 189 -3.1348 2.00000 190 -3.1023 2.00000 191 -3.0669 2.00000 192 -2.9963 2.00000 193 -2.9825 2.00000 194 -2.9730 2.00000 195 -2.9110 2.00000 196 -2.8631 2.00000 197 -2.8316 2.00000 198 -2.8296 2.00000 199 -2.8215 2.00000 200 -2.7574 2.00000 201 -2.7451 2.00000 202 -2.6885 2.00000 203 -2.5847 2.00000 204 -2.5727 2.00000 205 -2.5601 2.00000 206 -2.5302 2.00000 207 -2.5241 2.00000 208 -2.5030 2.00000 209 -2.4042 2.00000 210 -2.3839 2.00000 211 -2.3249 2.00000 212 -2.2874 2.00000 213 -2.2711 2.00000 214 -2.2432 2.00000 215 -2.2275 2.00000 216 -2.2201 2.00000 217 -2.1568 2.00000 218 -2.1250 2.00000 219 -2.0812 2.00000 220 -2.0099 2.00000 221 -1.9628 2.00000 222 -1.9509 2.00000 223 -1.9055 2.00000 224 -1.7696 2.00000 225 -1.7696 2.00000 226 -1.7510 2.00000 227 -1.7382 2.00000 228 -1.6987 2.00000 229 -1.5869 2.00000 230 -1.5754 2.00000 231 -1.5479 2.00000 232 -1.5376 2.00000 233 -1.5031 2.00000 234 -1.4911 2.00000 235 -1.4073 2.00000 236 -1.3844 2.00000 237 -1.3311 2.00000 238 -1.2774 2.00000 239 -1.2582 2.00000 240 -1.2334 2.00000 241 -1.2112 2.00000 242 -1.1941 2.00000 243 -1.1938 2.00000 244 -1.1864 2.00000 245 -1.1420 2.00000 246 -1.0949 2.00000 247 -1.0877 2.00000 248 -1.0624 2.00000 249 -1.0591 2.00000 250 -1.0453 2.00000 251 -1.0385 2.00000 252 -0.9734 2.00000 253 -0.9676 2.00000 254 -0.9607 2.00000 255 -0.9499 2.00000 256 -0.9202 2.00000 257 -0.9097 2.00000 258 -0.8842 2.00000 259 -0.8790 2.00000 260 -0.8685 2.00000 261 -0.8533 2.00000 262 -0.8505 2.00000 263 -0.8356 2.00000 264 -0.8256 2.00000 265 -0.8134 2.00000 266 -0.8089 2.00000 267 -0.7453 2.00000 268 -0.7361 2.00000 269 -0.7121 2.00000 270 -0.7100 2.00000 271 -0.6664 2.00000 272 -0.6517 2.00000 273 -0.6485 2.00000 274 -0.6402 2.00000 275 -0.5733 2.00000 276 -0.5563 2.00000 277 -0.5444 2.00000 278 -0.5437 2.00000 279 -0.3613 2.00000 280 -0.3479 2.00000 281 4.6581 0.00000 282 5.7888 0.00000 283 6.0112 0.00000 284 6.2913 0.00000 285 6.4107 0.00000 286 6.5989 0.00000 287 6.6365 0.00000 288 6.7273 0.00000 289 6.8759 0.00000 290 6.9320 0.00000 291 7.0740 0.00000 292 7.1444 0.00000 293 7.1449 0.00000 294 7.2213 0.00000 295 7.3187 0.00000 296 7.3284 0.00000 297 7.3777 0.00000 298 7.4278 0.00000 299 7.6046 0.00000 300 7.6591 0.00000 301 7.6700 0.00000 302 7.6964 0.00000 303 7.7733 0.00000 304 7.7793 0.00000 305 7.7813 0.00000 306 7.8102 0.00000 307 7.8386 0.00000 308 7.9143 0.00000 309 7.9394 0.00000 310 8.0012 0.00000 311 8.0104 0.00000 312 8.0377 0.00000 313 8.0492 0.00000 314 8.0962 0.00000 315 8.1421 0.00000 316 8.1567 0.00000 317 8.1579 0.00000 318 8.1747 0.00000 319 8.2136 0.00000 320 8.2734 0.00000 321 8.2744 0.00000 322 8.2782 0.00000 323 8.3323 0.00000 324 8.4300 0.00000 325 8.4300 0.00000 326 8.4373 0.00000 327 8.4853 0.00000 328 8.4979 0.00000 329 8.5297 0.00000 330 8.6179 0.00000 331 8.6676 0.00000 332 8.6686 0.00000 333 8.6876 0.00000 334 8.6972 0.00000 335 8.7399 0.00000 336 8.7663 0.00000 337 8.7983 0.00000 338 8.7987 0.00000 339 8.9257 0.00000 340 8.9281 0.00000 341 8.9305 0.00000 342 8.9599 0.00000 343 8.9966 0.00000 344 9.0045 0.00000 345 9.0296 0.00000 346 9.0470 0.00000 347 9.1216 0.00000 348 9.1575 0.00000 349 9.1789 0.00000 350 9.2081 0.00000 351 9.2448 0.00000 352 9.2615 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9870 2.00000 2 -27.9870 2.00000 3 -27.6460 2.00000 4 -27.6460 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5416 2.00000 9 -23.4739 2.00000 10 -23.4661 2.00000 11 -23.4068 2.00000 12 -23.4020 2.00000 13 -23.1119 2.00000 14 -23.1053 2.00000 15 -23.0507 2.00000 16 -23.0470 2.00000 17 -20.0073 2.00000 18 -19.9746 2.00000 19 -19.9421 2.00000 20 -19.9049 2.00000 21 -19.7769 2.00000 22 -19.7564 2.00000 23 -19.7329 2.00000 24 -19.7306 2.00000 25 -19.6884 2.00000 26 -19.6606 2.00000 27 -19.6309 2.00000 28 -19.6303 2.00000 29 -19.5531 2.00000 30 -19.5464 2.00000 31 -19.5416 2.00000 32 -19.5326 2.00000 33 -19.5262 2.00000 34 -19.5022 2.00000 35 -19.4852 2.00000 36 -19.4843 2.00000 37 -19.3051 2.00000 38 -19.2789 2.00000 39 -19.2342 2.00000 40 -19.2256 2.00000 41 -19.2180 2.00000 42 -19.2107 2.00000 43 -19.1841 2.00000 44 -19.1790 2.00000 45 -19.1746 2.00000 46 -19.1732 2.00000 47 -19.1153 2.00000 48 -19.1111 2.00000 49 -19.0841 2.00000 50 -19.0614 2.00000 51 -18.9552 2.00000 52 -18.9211 2.00000 53 -18.9174 2.00000 54 -18.9134 2.00000 55 -18.8749 2.00000 56 -18.8588 2.00000 57 -18.8578 2.00000 58 -18.8563 2.00000 59 -18.8227 2.00000 60 -18.8014 2.00000 61 -18.7660 2.00000 62 -18.7408 2.00000 63 -13.4292 2.00000 64 -13.4291 2.00000 65 -12.8694 2.00000 66 -12.8688 2.00000 67 -12.8014 2.00000 68 -12.8009 2.00000 69 -12.7277 2.00000 70 -12.7271 2.00000 71 -11.5002 2.00000 72 -11.4998 2.00000 73 -11.4929 2.00000 74 -11.4920 2.00000 75 -11.4609 2.00000 76 -11.4607 2.00000 77 -11.1816 2.00000 78 -11.1814 2.00000 79 -11.1594 2.00000 80 -11.1592 2.00000 81 -11.1480 2.00000 82 -11.1478 2.00000 83 -11.1271 2.00000 84 -11.1268 2.00000 85 -11.0955 2.00000 86 -11.0955 2.00000 87 -11.0660 2.00000 88 -11.0659 2.00000 89 -11.0433 2.00000 90 -11.0428 2.00000 91 -11.0385 2.00000 92 -11.0383 2.00000 93 -11.0276 2.00000 94 -11.0276 2.00000 95 -9.4725 2.00000 96 -9.3295 2.00000 97 -9.2613 2.00000 98 -9.1323 2.00000 99 -9.0129 2.00000 100 -8.8812 2.00000 101 -8.7913 2.00000 102 -8.6764 2.00000 103 -8.0664 2.00000 104 -7.9465 2.00000 105 -7.8613 2.00000 106 -7.7021 2.00000 107 -7.6867 2.00000 108 -7.6648 2.00000 109 -7.6403 2.00000 110 -7.6339 2.00000 111 -7.5572 2.00000 112 -7.5459 2.00000 113 -7.4785 2.00000 114 -7.4357 2.00000 115 -7.4275 2.00000 116 -7.4220 2.00000 117 -7.3785 2.00000 118 -7.3716 2.00000 119 -7.3139 2.00000 120 -7.3046 2.00000 121 -7.2346 2.00000 122 -7.1833 2.00000 123 -7.1505 2.00000 124 -7.0814 2.00000 125 -7.0144 2.00000 126 -6.9957 2.00000 127 -6.9654 2.00000 128 -6.9252 2.00000 129 -6.7408 2.00000 130 -6.7123 2.00000 131 -6.6822 2.00000 132 -6.6461 2.00000 133 -6.6101 2.00000 134 -6.5715 2.00000 135 -6.5572 2.00000 136 -6.5206 2.00000 137 -6.4235 2.00000 138 -6.3514 2.00000 139 -6.3423 2.00000 140 -6.2343 2.00000 141 -6.2262 2.00000 142 -6.2030 2.00000 143 -6.0878 2.00000 144 -6.0856 2.00000 145 -5.9477 2.00000 146 -5.9303 2.00000 147 -5.7408 2.00000 148 -5.7173 2.00000 149 -5.3393 2.00000 150 -5.3203 2.00000 151 -5.1927 2.00000 152 -5.1429 2.00000 153 -4.9129 2.00000 154 -4.8971 2.00000 155 -4.8521 2.00000 156 -4.7954 2.00000 157 -4.7668 2.00000 158 -4.7280 2.00000 159 -4.6042 2.00000 160 -4.5866 2.00000 161 -4.5620 2.00000 162 -4.5436 2.00000 163 -4.4389 2.00000 164 -4.4290 2.00000 165 -4.3280 2.00000 166 -4.3262 2.00000 167 -4.1484 2.00000 168 -4.1217 2.00000 169 -3.8315 2.00000 170 -3.7660 2.00000 171 -3.7168 2.00000 172 -3.6982 2.00000 173 -3.6419 2.00000 174 -3.6142 2.00000 175 -3.5605 2.00000 176 -3.5192 2.00000 177 -3.4651 2.00000 178 -3.4563 2.00000 179 -3.4114 2.00000 180 -3.3825 2.00000 181 -3.2712 2.00000 182 -3.2541 2.00000 183 -3.2335 2.00000 184 -3.2276 2.00000 185 -3.1929 2.00000 186 -3.1779 2.00000 187 -3.1717 2.00000 188 -3.1708 2.00000 189 -3.1336 2.00000 190 -3.1029 2.00000 191 -3.0699 2.00000 192 -2.9905 2.00000 193 -2.9834 2.00000 194 -2.9538 2.00000 195 -2.9251 2.00000 196 -2.8905 2.00000 197 -2.8720 2.00000 198 -2.8264 2.00000 199 -2.7980 2.00000 200 -2.7384 2.00000 201 -2.7136 2.00000 202 -2.7020 2.00000 203 -2.5776 2.00000 204 -2.5649 2.00000 205 -2.5510 2.00000 206 -2.5373 2.00000 207 -2.5243 2.00000 208 -2.5084 2.00000 209 -2.4156 2.00000 210 -2.3795 2.00000 211 -2.3095 2.00000 212 -2.3076 2.00000 213 -2.2564 2.00000 214 -2.2486 2.00000 215 -2.2163 2.00000 216 -2.2075 2.00000 217 -2.1651 2.00000 218 -2.1299 2.00000 219 -2.1159 2.00000 220 -1.9964 2.00000 221 -1.9734 2.00000 222 -1.9444 2.00000 223 -1.8949 2.00000 224 -1.7795 2.00000 225 -1.7763 2.00000 226 -1.7493 2.00000 227 -1.7260 2.00000 228 -1.7162 2.00000 229 -1.5819 2.00000 230 -1.5796 2.00000 231 -1.5353 2.00000 232 -1.5310 2.00000 233 -1.5135 2.00000 234 -1.4600 2.00000 235 -1.4068 2.00000 236 -1.3991 2.00000 237 -1.3319 2.00000 238 -1.2751 2.00000 239 -1.2728 2.00000 240 -1.2247 2.00000 241 -1.2209 2.00000 242 -1.1949 2.00000 243 -1.1851 2.00000 244 -1.1685 2.00000 245 -1.1355 2.00000 246 -1.1128 2.00000 247 -1.0995 2.00000 248 -1.0867 2.00000 249 -1.0515 2.00000 250 -1.0237 2.00000 251 -1.0192 2.00000 252 -1.0078 2.00000 253 -0.9818 2.00000 254 -0.9643 2.00000 255 -0.9338 2.00000 256 -0.9255 2.00000 257 -0.9218 2.00000 258 -0.8950 2.00000 259 -0.8881 2.00000 260 -0.8628 2.00000 261 -0.8589 2.00000 262 -0.8257 2.00000 263 -0.8186 2.00000 264 -0.8019 2.00000 265 -0.7935 2.00000 266 -0.7799 2.00000 267 -0.7723 2.00000 268 -0.7471 2.00000 269 -0.7223 2.00000 270 -0.7222 2.00000 271 -0.6862 2.00000 272 -0.6568 2.00000 273 -0.6555 2.00000 274 -0.6314 2.00000 275 -0.5781 2.00000 276 -0.5661 2.00000 277 -0.5609 2.00000 278 -0.4909 2.00000 279 -0.3698 2.00000 280 -0.3591 2.00000 281 5.0057 0.00000 282 5.1865 0.00000 283 6.1075 0.00000 284 6.1963 0.00000 285 6.4255 0.00000 286 6.6136 0.00000 287 6.6534 0.00000 288 6.7844 0.00000 289 6.9244 0.00000 290 7.0313 0.00000 291 7.1133 0.00000 292 7.2066 0.00000 293 7.2851 0.00000 294 7.3059 0.00000 295 7.3182 0.00000 296 7.3683 0.00000 297 7.3905 0.00000 298 7.5023 0.00000 299 7.5626 0.00000 300 7.5673 0.00000 301 7.6332 0.00000 302 7.6392 0.00000 303 7.7183 0.00000 304 7.7683 0.00000 305 7.7825 0.00000 306 7.7977 0.00000 307 7.8862 0.00000 308 7.9136 0.00000 309 7.9184 0.00000 310 7.9603 0.00000 311 7.9610 0.00000 312 8.0052 0.00000 313 8.0450 0.00000 314 8.0534 0.00000 315 8.0830 0.00000 316 8.1025 0.00000 317 8.1497 0.00000 318 8.2022 0.00000 319 8.2204 0.00000 320 8.2470 0.00000 321 8.3119 0.00000 322 8.3251 0.00000 323 8.3588 0.00000 324 8.4040 0.00000 325 8.4431 0.00000 326 8.4621 0.00000 327 8.4907 0.00000 328 8.4949 0.00000 329 8.5343 0.00000 330 8.5471 0.00000 331 8.5746 0.00000 332 8.6488 0.00000 333 8.6520 0.00000 334 8.7091 0.00000 335 8.7244 0.00000 336 8.7936 0.00000 337 8.8016 0.00000 338 8.8481 0.00000 339 8.8657 0.00000 340 8.9416 0.00000 341 8.9507 0.00000 342 8.9843 0.00000 343 8.9888 0.00000 344 9.0207 0.00000 345 9.0214 0.00000 346 9.0394 0.00000 347 9.1372 0.00000 348 9.1840 0.00000 349 9.1956 0.00000 350 9.2050 0.00000 351 9.2369 0.00000 352 9.2462 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9870 2.00000 2 -27.9870 2.00000 3 -27.6460 2.00000 4 -27.6459 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5415 2.00000 9 -23.4732 2.00000 10 -23.4669 2.00000 11 -23.4077 2.00000 12 -23.4011 2.00000 13 -23.1125 2.00000 14 -23.1048 2.00000 15 -23.0501 2.00000 16 -23.0476 2.00000 17 -20.0079 2.00000 18 -19.9740 2.00000 19 -19.9423 2.00000 20 -19.9046 2.00000 21 -19.7746 2.00000 22 -19.7566 2.00000 23 -19.7342 2.00000 24 -19.7318 2.00000 25 -19.6889 2.00000 26 -19.6592 2.00000 27 -19.6329 2.00000 28 -19.6307 2.00000 29 -19.5516 2.00000 30 -19.5477 2.00000 31 -19.5457 2.00000 32 -19.5305 2.00000 33 -19.5223 2.00000 34 -19.5046 2.00000 35 -19.4853 2.00000 36 -19.4835 2.00000 37 -19.3011 2.00000 38 -19.2814 2.00000 39 -19.2402 2.00000 40 -19.2211 2.00000 41 -19.2202 2.00000 42 -19.2116 2.00000 43 -19.1861 2.00000 44 -19.1760 2.00000 45 -19.1749 2.00000 46 -19.1732 2.00000 47 -19.1156 2.00000 48 -19.1063 2.00000 49 -19.0797 2.00000 50 -19.0684 2.00000 51 -18.9555 2.00000 52 -18.9203 2.00000 53 -18.9177 2.00000 54 -18.9142 2.00000 55 -18.8756 2.00000 56 -18.8582 2.00000 57 -18.8573 2.00000 58 -18.8563 2.00000 59 -18.8228 2.00000 60 -18.8014 2.00000 61 -18.7662 2.00000 62 -18.7410 2.00000 63 -13.4299 2.00000 64 -13.4284 2.00000 65 -12.8714 2.00000 66 -12.8668 2.00000 67 -12.8019 2.00000 68 -12.8000 2.00000 69 -12.7291 2.00000 70 -12.7258 2.00000 71 -11.5006 2.00000 72 -11.4996 2.00000 73 -11.4927 2.00000 74 -11.4922 2.00000 75 -11.4609 2.00000 76 -11.4606 2.00000 77 -11.1835 2.00000 78 -11.1791 2.00000 79 -11.1591 2.00000 80 -11.1551 2.00000 81 -11.1532 2.00000 82 -11.1489 2.00000 83 -11.1293 2.00000 84 -11.1228 2.00000 85 -11.0975 2.00000 86 -11.0950 2.00000 87 -11.0682 2.00000 88 -11.0637 2.00000 89 -11.0455 2.00000 90 -11.0400 2.00000 91 -11.0390 2.00000 92 -11.0378 2.00000 93 -11.0286 2.00000 94 -11.0269 2.00000 95 -9.4819 2.00000 96 -9.2998 2.00000 97 -9.2658 2.00000 98 -9.1166 2.00000 99 -9.0423 2.00000 100 -8.8669 2.00000 101 -8.8563 2.00000 102 -8.6211 2.00000 103 -8.0710 2.00000 104 -7.9361 2.00000 105 -7.8667 2.00000 106 -7.7175 2.00000 107 -7.6980 2.00000 108 -7.6616 2.00000 109 -7.6419 2.00000 110 -7.6160 2.00000 111 -7.6084 2.00000 112 -7.4882 2.00000 113 -7.4548 2.00000 114 -7.4465 2.00000 115 -7.4367 2.00000 116 -7.4215 2.00000 117 -7.3887 2.00000 118 -7.3476 2.00000 119 -7.3077 2.00000 120 -7.2937 2.00000 121 -7.2323 2.00000 122 -7.2138 2.00000 123 -7.1910 2.00000 124 -7.0835 2.00000 125 -7.0174 2.00000 126 -6.9663 2.00000 127 -6.9557 2.00000 128 -6.8861 2.00000 129 -6.8175 2.00000 130 -6.7484 2.00000 131 -6.6398 2.00000 132 -6.6291 2.00000 133 -6.6081 2.00000 134 -6.5652 2.00000 135 -6.5371 2.00000 136 -6.5335 2.00000 137 -6.4225 2.00000 138 -6.3646 2.00000 139 -6.3494 2.00000 140 -6.2305 2.00000 141 -6.2238 2.00000 142 -6.1958 2.00000 143 -6.0974 2.00000 144 -6.0793 2.00000 145 -5.9580 2.00000 146 -5.9177 2.00000 147 -5.7316 2.00000 148 -5.7272 2.00000 149 -5.3687 2.00000 150 -5.2720 2.00000 151 -5.2145 2.00000 152 -5.1394 2.00000 153 -4.9396 2.00000 154 -4.8983 2.00000 155 -4.8113 2.00000 156 -4.7894 2.00000 157 -4.7861 2.00000 158 -4.6831 2.00000 159 -4.6571 2.00000 160 -4.5752 2.00000 161 -4.5463 2.00000 162 -4.5365 2.00000 163 -4.5086 2.00000 164 -4.3710 2.00000 165 -4.3426 2.00000 166 -4.3326 2.00000 167 -4.1535 2.00000 168 -4.1166 2.00000 169 -3.8466 2.00000 170 -3.7417 2.00000 171 -3.7378 2.00000 172 -3.6920 2.00000 173 -3.6415 2.00000 174 -3.6353 2.00000 175 -3.5205 2.00000 176 -3.5089 2.00000 177 -3.4976 2.00000 178 -3.4246 2.00000 179 -3.4088 2.00000 180 -3.4059 2.00000 181 -3.2946 2.00000 182 -3.2712 2.00000 183 -3.2352 2.00000 184 -3.2206 2.00000 185 -3.2000 2.00000 186 -3.1762 2.00000 187 -3.1652 2.00000 188 -3.1563 2.00000 189 -3.1068 2.00000 190 -3.1000 2.00000 191 -3.0774 2.00000 192 -3.0155 2.00000 193 -3.0001 2.00000 194 -2.9391 2.00000 195 -2.9121 2.00000 196 -2.8829 2.00000 197 -2.8591 2.00000 198 -2.8146 2.00000 199 -2.7886 2.00000 200 -2.7325 2.00000 201 -2.7325 2.00000 202 -2.6817 2.00000 203 -2.5845 2.00000 204 -2.5747 2.00000 205 -2.5584 2.00000 206 -2.5435 2.00000 207 -2.5272 2.00000 208 -2.4911 2.00000 209 -2.4274 2.00000 210 -2.3779 2.00000 211 -2.3296 2.00000 212 -2.2727 2.00000 213 -2.2660 2.00000 214 -2.2556 2.00000 215 -2.2057 2.00000 216 -2.2025 2.00000 217 -2.1978 2.00000 218 -2.1083 2.00000 219 -2.0723 2.00000 220 -2.0240 2.00000 221 -1.9583 2.00000 222 -1.9544 2.00000 223 -1.9084 2.00000 224 -1.7913 2.00000 225 -1.7680 2.00000 226 -1.7638 2.00000 227 -1.7487 2.00000 228 -1.7014 2.00000 229 -1.5880 2.00000 230 -1.5644 2.00000 231 -1.5390 2.00000 232 -1.5192 2.00000 233 -1.5190 2.00000 234 -1.4543 2.00000 235 -1.4051 2.00000 236 -1.3939 2.00000 237 -1.3444 2.00000 238 -1.2723 2.00000 239 -1.2642 2.00000 240 -1.2570 2.00000 241 -1.2333 2.00000 242 -1.1975 2.00000 243 -1.1764 2.00000 244 -1.1724 2.00000 245 -1.1354 2.00000 246 -1.1153 2.00000 247 -1.0743 2.00000 248 -1.0685 2.00000 249 -1.0612 2.00000 250 -1.0398 2.00000 251 -1.0162 2.00000 252 -1.0025 2.00000 253 -0.9628 2.00000 254 -0.9590 2.00000 255 -0.9530 2.00000 256 -0.9099 2.00000 257 -0.9083 2.00000 258 -0.8913 2.00000 259 -0.8885 2.00000 260 -0.8850 2.00000 261 -0.8769 2.00000 262 -0.8423 2.00000 263 -0.8334 2.00000 264 -0.8072 2.00000 265 -0.7849 2.00000 266 -0.7773 2.00000 267 -0.7732 2.00000 268 -0.7190 2.00000 269 -0.7171 2.00000 270 -0.7014 2.00000 271 -0.6833 2.00000 272 -0.6817 2.00000 273 -0.6572 2.00000 274 -0.6313 2.00000 275 -0.5890 2.00000 276 -0.5657 2.00000 277 -0.5613 2.00000 278 -0.4957 2.00000 279 -0.3663 2.00000 280 -0.3516 2.00000 281 5.1862 0.00000 282 5.4044 0.00000 283 5.4552 0.00000 284 5.9847 0.00000 285 6.5558 0.00000 286 6.6605 0.00000 287 6.8789 0.00000 288 6.9412 0.00000 289 6.9638 0.00000 290 7.0981 0.00000 291 7.1206 0.00000 292 7.1478 0.00000 293 7.2864 0.00000 294 7.3553 0.00000 295 7.3787 0.00000 296 7.3812 0.00000 297 7.4070 0.00000 298 7.4479 0.00000 299 7.4534 0.00000 300 7.5435 0.00000 301 7.5824 0.00000 302 7.7412 0.00000 303 7.7454 0.00000 304 7.7649 0.00000 305 7.8008 0.00000 306 7.8422 0.00000 307 7.8506 0.00000 308 7.9106 0.00000 309 7.9131 0.00000 310 7.9405 0.00000 311 7.9824 0.00000 312 7.9915 0.00000 313 8.0353 0.00000 314 8.0536 0.00000 315 8.0770 0.00000 316 8.0859 0.00000 317 8.1422 0.00000 318 8.1456 0.00000 319 8.1818 0.00000 320 8.2474 0.00000 321 8.2503 0.00000 322 8.2677 0.00000 323 8.4041 0.00000 324 8.4050 0.00000 325 8.4376 0.00000 326 8.4593 0.00000 327 8.4964 0.00000 328 8.5114 0.00000 329 8.5723 0.00000 330 8.5867 0.00000 331 8.6322 0.00000 332 8.6970 0.00000 333 8.6979 0.00000 334 8.7400 0.00000 335 8.7438 0.00000 336 8.7739 0.00000 337 8.7905 0.00000 338 8.8024 0.00000 339 8.8259 0.00000 340 8.8400 0.00000 341 8.9049 0.00000 342 8.9116 0.00000 343 8.9287 0.00000 344 9.0267 0.00000 345 9.0582 0.00000 346 9.0602 0.00000 347 9.0665 0.00000 348 9.1015 0.00000 349 9.1402 0.00000 350 9.1917 0.00000 351 9.2420 0.00000 352 9.2476 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9870 2.00000 2 -27.9870 2.00000 3 -27.6460 2.00000 4 -27.6459 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5415 2.00000 9 -23.4744 2.00000 10 -23.4650 2.00000 11 -23.4058 2.00000 12 -23.4027 2.00000 13 -23.1117 2.00000 14 -23.1061 2.00000 15 -23.0513 2.00000 16 -23.0465 2.00000 17 -20.0154 2.00000 18 -19.9842 2.00000 19 -19.9354 2.00000 20 -19.8941 2.00000 21 -19.7732 2.00000 22 -19.7649 2.00000 23 -19.7284 2.00000 24 -19.7271 2.00000 25 -19.6817 2.00000 26 -19.6672 2.00000 27 -19.6303 2.00000 28 -19.6272 2.00000 29 -19.5571 2.00000 30 -19.5505 2.00000 31 -19.5435 2.00000 32 -19.5430 2.00000 33 -19.5258 2.00000 34 -19.4895 2.00000 35 -19.4828 2.00000 36 -19.4810 2.00000 37 -19.3041 2.00000 38 -19.2752 2.00000 39 -19.2306 2.00000 40 -19.2294 2.00000 41 -19.2148 2.00000 42 -19.2096 2.00000 43 -19.1845 2.00000 44 -19.1817 2.00000 45 -19.1727 2.00000 46 -19.1645 2.00000 47 -19.1166 2.00000 48 -19.1065 2.00000 49 -19.0992 2.00000 50 -19.0606 2.00000 51 -18.9546 2.00000 52 -18.9236 2.00000 53 -18.9178 2.00000 54 -18.9157 2.00000 55 -18.8745 2.00000 56 -18.8605 2.00000 57 -18.8599 2.00000 58 -18.8580 2.00000 59 -18.8220 2.00000 60 -18.8005 2.00000 61 -18.7659 2.00000 62 -18.7408 2.00000 63 -13.4322 2.00000 64 -13.4317 2.00000 65 -12.8738 2.00000 66 -12.8687 2.00000 67 -12.7927 2.00000 68 -12.7917 2.00000 69 -12.7293 2.00000 70 -12.7251 2.00000 71 -11.5010 2.00000 72 -11.5004 2.00000 73 -11.4937 2.00000 74 -11.4918 2.00000 75 -11.4643 2.00000 76 -11.4637 2.00000 77 -11.1839 2.00000 78 -11.1792 2.00000 79 -11.1600 2.00000 80 -11.1545 2.00000 81 -11.1521 2.00000 82 -11.1493 2.00000 83 -11.1302 2.00000 84 -11.1242 2.00000 85 -11.0977 2.00000 86 -11.0938 2.00000 87 -11.0681 2.00000 88 -11.0637 2.00000 89 -11.0441 2.00000 90 -11.0408 2.00000 91 -11.0398 2.00000 92 -11.0383 2.00000 93 -11.0289 2.00000 94 -11.0263 2.00000 95 -9.4418 2.00000 96 -9.2509 2.00000 97 -9.2320 2.00000 98 -9.1008 2.00000 99 -9.0484 2.00000 100 -8.8980 2.00000 101 -8.8927 2.00000 102 -8.7337 2.00000 103 -8.0437 2.00000 104 -7.9728 2.00000 105 -7.9178 2.00000 106 -7.6978 2.00000 107 -7.6918 2.00000 108 -7.6817 2.00000 109 -7.6448 2.00000 110 -7.6103 2.00000 111 -7.5890 2.00000 112 -7.5051 2.00000 113 -7.4926 2.00000 114 -7.4468 2.00000 115 -7.4361 2.00000 116 -7.4151 2.00000 117 -7.3934 2.00000 118 -7.3339 2.00000 119 -7.3058 2.00000 120 -7.2807 2.00000 121 -7.2786 2.00000 122 -7.1828 2.00000 123 -7.1383 2.00000 124 -7.0838 2.00000 125 -7.0328 2.00000 126 -6.9288 2.00000 127 -6.9101 2.00000 128 -6.8973 2.00000 129 -6.7454 2.00000 130 -6.7233 2.00000 131 -6.6841 2.00000 132 -6.6477 2.00000 133 -6.5890 2.00000 134 -6.5850 2.00000 135 -6.5549 2.00000 136 -6.5119 2.00000 137 -6.3983 2.00000 138 -6.3437 2.00000 139 -6.2867 2.00000 140 -6.2767 2.00000 141 -6.2651 2.00000 142 -6.1593 2.00000 143 -6.1332 2.00000 144 -6.1307 2.00000 145 -5.9483 2.00000 146 -5.9290 2.00000 147 -5.7457 2.00000 148 -5.7044 2.00000 149 -5.3561 2.00000 150 -5.2844 2.00000 151 -5.1491 2.00000 152 -5.1273 2.00000 153 -4.9775 2.00000 154 -4.8814 2.00000 155 -4.8302 2.00000 156 -4.8211 2.00000 157 -4.7969 2.00000 158 -4.6661 2.00000 159 -4.6447 2.00000 160 -4.6055 2.00000 161 -4.5760 2.00000 162 -4.5549 2.00000 163 -4.4662 2.00000 164 -4.3658 2.00000 165 -4.3130 2.00000 166 -4.2760 2.00000 167 -4.2305 2.00000 168 -4.2039 2.00000 169 -3.8143 2.00000 170 -3.8022 2.00000 171 -3.7726 2.00000 172 -3.6572 2.00000 173 -3.6062 2.00000 174 -3.5741 2.00000 175 -3.5059 2.00000 176 -3.4623 2.00000 177 -3.4053 2.00000 178 -3.3602 2.00000 179 -3.3552 2.00000 180 -3.3111 2.00000 181 -3.3043 2.00000 182 -3.2663 2.00000 183 -3.2118 2.00000 184 -3.2059 2.00000 185 -3.1914 2.00000 186 -3.1879 2.00000 187 -3.1505 2.00000 188 -3.1486 2.00000 189 -3.1259 2.00000 190 -3.1150 2.00000 191 -3.0734 2.00000 192 -3.0503 2.00000 193 -3.0419 2.00000 194 -2.9739 2.00000 195 -2.9438 2.00000 196 -2.9187 2.00000 197 -2.8931 2.00000 198 -2.8691 2.00000 199 -2.8080 2.00000 200 -2.7753 2.00000 201 -2.7432 2.00000 202 -2.6661 2.00000 203 -2.6318 2.00000 204 -2.6135 2.00000 205 -2.6117 2.00000 206 -2.6014 2.00000 207 -2.5354 2.00000 208 -2.5226 2.00000 209 -2.3995 2.00000 210 -2.3861 2.00000 211 -2.3258 2.00000 212 -2.3073 2.00000 213 -2.2441 2.00000 214 -2.2396 2.00000 215 -2.2039 2.00000 216 -2.1862 2.00000 217 -2.1475 2.00000 218 -2.0289 2.00000 219 -2.0122 2.00000 220 -2.0042 2.00000 221 -1.9616 2.00000 222 -1.9447 2.00000 223 -1.8655 2.00000 224 -1.7818 2.00000 225 -1.7536 2.00000 226 -1.7522 2.00000 227 -1.7454 2.00000 228 -1.7382 2.00000 229 -1.5593 2.00000 230 -1.5549 2.00000 231 -1.5362 2.00000 232 -1.5333 2.00000 233 -1.5130 2.00000 234 -1.4787 2.00000 235 -1.4296 2.00000 236 -1.4076 2.00000 237 -1.3330 2.00000 238 -1.3024 2.00000 239 -1.2698 2.00000 240 -1.2331 2.00000 241 -1.2047 2.00000 242 -1.1922 2.00000 243 -1.1763 2.00000 244 -1.1717 2.00000 245 -1.1447 2.00000 246 -1.1112 2.00000 247 -1.0818 2.00000 248 -1.0679 2.00000 249 -1.0466 2.00000 250 -1.0349 2.00000 251 -1.0033 2.00000 252 -0.9904 2.00000 253 -0.9660 2.00000 254 -0.9502 2.00000 255 -0.9425 2.00000 256 -0.9275 2.00000 257 -0.9117 2.00000 258 -0.9096 2.00000 259 -0.8992 2.00000 260 -0.8904 2.00000 261 -0.8680 2.00000 262 -0.8600 2.00000 263 -0.8447 2.00000 264 -0.8297 2.00000 265 -0.8079 2.00000 266 -0.7956 2.00000 267 -0.7546 2.00000 268 -0.7534 2.00000 269 -0.7370 2.00000 270 -0.7221 2.00000 271 -0.7187 2.00000 272 -0.6607 2.00000 273 -0.6543 2.00000 274 -0.6466 2.00000 275 -0.5755 2.00000 276 -0.5728 2.00000 277 -0.5540 2.00000 278 -0.5381 2.00000 279 -0.3649 2.00000 280 -0.3398 2.00000 281 5.2262 0.00000 282 5.4700 0.00000 283 6.2266 0.00000 284 6.2339 0.00000 285 6.3529 0.00000 286 6.4524 0.00000 287 6.5756 0.00000 288 6.7847 0.00000 289 6.8042 0.00000 290 6.8786 0.00000 291 7.0295 0.00000 292 7.0679 0.00000 293 7.1225 0.00000 294 7.1476 0.00000 295 7.2806 0.00000 296 7.3309 0.00000 297 7.3317 0.00000 298 7.3532 0.00000 299 7.3734 0.00000 300 7.6148 0.00000 301 7.6196 0.00000 302 7.6357 0.00000 303 7.7304 0.00000 304 7.7683 0.00000 305 7.7805 0.00000 306 7.8268 0.00000 307 7.8769 0.00000 308 7.9339 0.00000 309 7.9592 0.00000 310 8.0435 0.00000 311 8.0453 0.00000 312 8.0665 0.00000 313 8.0741 0.00000 314 8.0884 0.00000 315 8.1246 0.00000 316 8.1899 0.00000 317 8.2234 0.00000 318 8.2447 0.00000 319 8.2451 0.00000 320 8.2907 0.00000 321 8.3410 0.00000 322 8.3956 0.00000 323 8.4067 0.00000 324 8.4171 0.00000 325 8.4906 0.00000 326 8.5176 0.00000 327 8.5456 0.00000 328 8.5580 0.00000 329 8.5584 0.00000 330 8.5810 0.00000 331 8.5964 0.00000 332 8.7481 0.00000 333 8.7603 0.00000 334 8.7676 0.00000 335 8.7928 0.00000 336 8.7971 0.00000 337 8.8257 0.00000 338 8.8800 0.00000 339 8.8863 0.00000 340 8.9041 0.00000 341 8.9119 0.00000 342 8.9310 0.00000 343 8.9866 0.00000 344 8.9883 0.00000 345 9.0825 0.00000 346 9.0925 0.00000 347 9.1032 0.00000 348 9.1136 0.00000 349 9.1303 0.00000 350 9.1308 0.00000 351 9.2322 0.00000 352 9.2812 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9870 2.00000 2 -27.9870 2.00000 3 -27.6460 2.00000 4 -27.6460 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5416 2.00000 9 -23.4737 2.00000 10 -23.4658 2.00000 11 -23.4067 2.00000 12 -23.4018 2.00000 13 -23.1122 2.00000 14 -23.1056 2.00000 15 -23.0508 2.00000 16 -23.0471 2.00000 17 -20.0153 2.00000 18 -19.9846 2.00000 19 -19.9354 2.00000 20 -19.8946 2.00000 21 -19.7708 2.00000 22 -19.7639 2.00000 23 -19.7303 2.00000 24 -19.7293 2.00000 25 -19.6800 2.00000 26 -19.6678 2.00000 27 -19.6304 2.00000 28 -19.6291 2.00000 29 -19.5583 2.00000 30 -19.5506 2.00000 31 -19.5436 2.00000 32 -19.5423 2.00000 33 -19.5244 2.00000 34 -19.4911 2.00000 35 -19.4863 2.00000 36 -19.4765 2.00000 37 -19.3005 2.00000 38 -19.2786 2.00000 39 -19.2341 2.00000 40 -19.2254 2.00000 41 -19.2166 2.00000 42 -19.2106 2.00000 43 -19.1850 2.00000 44 -19.1814 2.00000 45 -19.1721 2.00000 46 -19.1662 2.00000 47 -19.1112 2.00000 48 -19.1111 2.00000 49 -19.0911 2.00000 50 -19.0662 2.00000 51 -18.9559 2.00000 52 -18.9238 2.00000 53 -18.9170 2.00000 54 -18.9160 2.00000 55 -18.8751 2.00000 56 -18.8611 2.00000 57 -18.8594 2.00000 58 -18.8568 2.00000 59 -18.8221 2.00000 60 -18.8006 2.00000 61 -18.7659 2.00000 62 -18.7410 2.00000 63 -13.4322 2.00000 64 -13.4318 2.00000 65 -12.8715 2.00000 66 -12.8711 2.00000 67 -12.7925 2.00000 68 -12.7918 2.00000 69 -12.7271 2.00000 70 -12.7270 2.00000 71 -11.5010 2.00000 72 -11.5007 2.00000 73 -11.4931 2.00000 74 -11.4923 2.00000 75 -11.4641 2.00000 76 -11.4638 2.00000 77 -11.1818 2.00000 78 -11.1818 2.00000 79 -11.1595 2.00000 80 -11.1592 2.00000 81 -11.1481 2.00000 82 -11.1479 2.00000 83 -11.1283 2.00000 84 -11.1281 2.00000 85 -11.0955 2.00000 86 -11.0954 2.00000 87 -11.0659 2.00000 88 -11.0658 2.00000 89 -11.0427 2.00000 90 -11.0424 2.00000 91 -11.0394 2.00000 92 -11.0392 2.00000 93 -11.0276 2.00000 94 -11.0274 2.00000 95 -9.4423 2.00000 96 -9.2499 2.00000 97 -9.2298 2.00000 98 -9.0939 2.00000 99 -9.0509 2.00000 100 -8.9085 2.00000 101 -8.8934 2.00000 102 -8.7294 2.00000 103 -8.0422 2.00000 104 -7.9753 2.00000 105 -7.9159 2.00000 106 -7.7042 2.00000 107 -7.7026 2.00000 108 -7.6603 2.00000 109 -7.6464 2.00000 110 -7.6085 2.00000 111 -7.5673 2.00000 112 -7.5614 2.00000 113 -7.5104 2.00000 114 -7.4337 2.00000 115 -7.4147 2.00000 116 -7.3927 2.00000 117 -7.3736 2.00000 118 -7.3581 2.00000 119 -7.2976 2.00000 120 -7.2790 2.00000 121 -7.2688 2.00000 122 -7.1877 2.00000 123 -7.1516 2.00000 124 -7.0831 2.00000 125 -7.0508 2.00000 126 -6.9203 2.00000 127 -6.8983 2.00000 128 -6.8902 2.00000 129 -6.7636 2.00000 130 -6.7291 2.00000 131 -6.6892 2.00000 132 -6.6748 2.00000 133 -6.5815 2.00000 134 -6.5525 2.00000 135 -6.5485 2.00000 136 -6.5410 2.00000 137 -6.3806 2.00000 138 -6.3074 2.00000 139 -6.3020 2.00000 140 -6.2929 2.00000 141 -6.2614 2.00000 142 -6.1517 2.00000 143 -6.1468 2.00000 144 -6.1331 2.00000 145 -5.9430 2.00000 146 -5.9326 2.00000 147 -5.7337 2.00000 148 -5.7176 2.00000 149 -5.3317 2.00000 150 -5.2945 2.00000 151 -5.1551 2.00000 152 -5.1468 2.00000 153 -4.9323 2.00000 154 -4.9307 2.00000 155 -4.8317 2.00000 156 -4.7989 2.00000 157 -4.7580 2.00000 158 -4.7295 2.00000 159 -4.6107 2.00000 160 -4.5921 2.00000 161 -4.5894 2.00000 162 -4.5632 2.00000 163 -4.4289 2.00000 164 -4.4188 2.00000 165 -4.3117 2.00000 166 -4.2827 2.00000 167 -4.2355 2.00000 168 -4.1982 2.00000 169 -3.8201 2.00000 170 -3.8061 2.00000 171 -3.7645 2.00000 172 -3.6439 2.00000 173 -3.5949 2.00000 174 -3.5935 2.00000 175 -3.5165 2.00000 176 -3.4477 2.00000 177 -3.3865 2.00000 178 -3.3518 2.00000 179 -3.3497 2.00000 180 -3.3393 2.00000 181 -3.3207 2.00000 182 -3.2511 2.00000 183 -3.2292 2.00000 184 -3.2135 2.00000 185 -3.1950 2.00000 186 -3.1775 2.00000 187 -3.1648 2.00000 188 -3.1313 2.00000 189 -3.1154 2.00000 190 -3.1023 2.00000 191 -3.0727 2.00000 192 -3.0579 2.00000 193 -3.0400 2.00000 194 -2.9554 2.00000 195 -2.9390 2.00000 196 -2.9169 2.00000 197 -2.8782 2.00000 198 -2.8618 2.00000 199 -2.7854 2.00000 200 -2.7805 2.00000 201 -2.7419 2.00000 202 -2.7350 2.00000 203 -2.6352 2.00000 204 -2.6305 2.00000 205 -2.6062 2.00000 206 -2.5819 2.00000 207 -2.5379 2.00000 208 -2.5289 2.00000 209 -2.3922 2.00000 210 -2.3601 2.00000 211 -2.3231 2.00000 212 -2.3036 2.00000 213 -2.2569 2.00000 214 -2.2486 2.00000 215 -2.1885 2.00000 216 -2.1803 2.00000 217 -2.1623 2.00000 218 -2.0449 2.00000 219 -2.0406 2.00000 220 -1.9704 2.00000 221 -1.9541 2.00000 222 -1.9523 2.00000 223 -1.8723 2.00000 224 -1.7744 2.00000 225 -1.7691 2.00000 226 -1.7605 2.00000 227 -1.7514 2.00000 228 -1.7384 2.00000 229 -1.5640 2.00000 230 -1.5475 2.00000 231 -1.5404 2.00000 232 -1.5306 2.00000 233 -1.4886 2.00000 234 -1.4745 2.00000 235 -1.4341 2.00000 236 -1.3993 2.00000 237 -1.3360 2.00000 238 -1.3142 2.00000 239 -1.2673 2.00000 240 -1.2284 2.00000 241 -1.2081 2.00000 242 -1.1898 2.00000 243 -1.1805 2.00000 244 -1.1722 2.00000 245 -1.1284 2.00000 246 -1.1249 2.00000 247 -1.0970 2.00000 248 -1.0518 2.00000 249 -1.0518 2.00000 250 -1.0220 2.00000 251 -0.9992 2.00000 252 -0.9967 2.00000 253 -0.9845 2.00000 254 -0.9810 2.00000 255 -0.9497 2.00000 256 -0.9336 2.00000 257 -0.9063 2.00000 258 -0.8923 2.00000 259 -0.8920 2.00000 260 -0.8754 2.00000 261 -0.8590 2.00000 262 -0.8392 2.00000 263 -0.8204 2.00000 264 -0.8185 2.00000 265 -0.8031 2.00000 266 -0.7932 2.00000 267 -0.7907 2.00000 268 -0.7671 2.00000 269 -0.7264 2.00000 270 -0.7246 2.00000 271 -0.7094 2.00000 272 -0.6815 2.00000 273 -0.6550 2.00000 274 -0.6494 2.00000 275 -0.6040 2.00000 276 -0.5794 2.00000 277 -0.5653 2.00000 278 -0.4866 2.00000 279 -0.3655 2.00000 280 -0.3569 2.00000 281 5.3934 0.00000 282 5.7044 0.00000 283 5.8070 0.00000 284 5.8788 0.00000 285 6.4090 0.00000 286 6.4818 0.00000 287 6.6277 0.00000 288 6.7559 0.00000 289 6.7606 0.00000 290 6.9062 0.00000 291 7.0945 0.00000 292 7.1002 0.00000 293 7.1759 0.00000 294 7.2769 0.00000 295 7.3089 0.00000 296 7.3707 0.00000 297 7.3723 0.00000 298 7.4657 0.00000 299 7.5212 0.00000 300 7.5237 0.00000 301 7.5921 0.00000 302 7.6461 0.00000 303 7.6584 0.00000 304 7.7927 0.00000 305 7.8320 0.00000 306 7.8362 0.00000 307 7.8955 0.00000 308 7.9175 0.00000 309 7.9249 0.00000 310 7.9602 0.00000 311 8.0393 0.00000 312 8.0410 0.00000 313 8.0642 0.00000 314 8.1146 0.00000 315 8.1286 0.00000 316 8.1668 0.00000 317 8.2035 0.00000 318 8.2118 0.00000 319 8.2545 0.00000 320 8.2628 0.00000 321 8.3699 0.00000 322 8.3787 0.00000 323 8.4099 0.00000 324 8.4280 0.00000 325 8.4751 0.00000 326 8.4757 0.00000 327 8.5123 0.00000 328 8.5251 0.00000 329 8.5471 0.00000 330 8.5809 0.00000 331 8.6364 0.00000 332 8.6463 0.00000 333 8.6752 0.00000 334 8.7093 0.00000 335 8.7663 0.00000 336 8.8022 0.00000 337 8.8106 0.00000 338 8.8177 0.00000 339 8.8532 0.00000 340 8.9213 0.00000 341 8.9407 0.00000 342 8.9907 0.00000 343 9.0448 0.00000 344 9.0504 0.00000 345 9.0962 0.00000 346 9.1067 0.00000 347 9.1542 0.00000 348 9.1632 0.00000 349 9.1708 0.00000 350 9.1899 0.00000 351 9.1955 0.00000 352 9.2724 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9870 2.00000 2 -27.9870 2.00000 3 -27.6460 2.00000 4 -27.6459 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5415 2.00000 9 -23.4729 2.00000 10 -23.4666 2.00000 11 -23.4076 2.00000 12 -23.4010 2.00000 13 -23.1128 2.00000 14 -23.1051 2.00000 15 -23.0503 2.00000 16 -23.0477 2.00000 17 -20.0159 2.00000 18 -19.9838 2.00000 19 -19.9358 2.00000 20 -19.8940 2.00000 21 -19.7685 2.00000 22 -19.7646 2.00000 23 -19.7338 2.00000 24 -19.7294 2.00000 25 -19.6773 2.00000 26 -19.6682 2.00000 27 -19.6310 2.00000 28 -19.6298 2.00000 29 -19.5578 2.00000 30 -19.5517 2.00000 31 -19.5480 2.00000 32 -19.5369 2.00000 33 -19.5240 2.00000 34 -19.4948 2.00000 35 -19.4863 2.00000 36 -19.4738 2.00000 37 -19.2963 2.00000 38 -19.2810 2.00000 39 -19.2401 2.00000 40 -19.2202 2.00000 41 -19.2187 2.00000 42 -19.2112 2.00000 43 -19.1875 2.00000 44 -19.1772 2.00000 45 -19.1723 2.00000 46 -19.1691 2.00000 47 -19.1145 2.00000 48 -19.1017 2.00000 49 -19.0883 2.00000 50 -19.0717 2.00000 51 -18.9552 2.00000 52 -18.9237 2.00000 53 -18.9182 2.00000 54 -18.9166 2.00000 55 -18.8758 2.00000 56 -18.8617 2.00000 57 -18.8581 2.00000 58 -18.8563 2.00000 59 -18.8220 2.00000 60 -18.8007 2.00000 61 -18.7660 2.00000 62 -18.7411 2.00000 63 -13.4326 2.00000 64 -13.4314 2.00000 65 -12.8734 2.00000 66 -12.8692 2.00000 67 -12.7933 2.00000 68 -12.7908 2.00000 69 -12.7293 2.00000 70 -12.7249 2.00000 71 -11.5010 2.00000 72 -11.5008 2.00000 73 -11.4945 2.00000 74 -11.4910 2.00000 75 -11.4641 2.00000 76 -11.4639 2.00000 77 -11.1838 2.00000 78 -11.1793 2.00000 79 -11.1596 2.00000 80 -11.1554 2.00000 81 -11.1528 2.00000 82 -11.1488 2.00000 83 -11.1311 2.00000 84 -11.1235 2.00000 85 -11.0973 2.00000 86 -11.0948 2.00000 87 -11.0685 2.00000 88 -11.0632 2.00000 89 -11.0444 2.00000 90 -11.0405 2.00000 91 -11.0404 2.00000 92 -11.0380 2.00000 93 -11.0289 2.00000 94 -11.0261 2.00000 95 -9.4427 2.00000 96 -9.2479 2.00000 97 -9.2272 2.00000 98 -9.0850 2.00000 99 -9.0582 2.00000 100 -8.9099 2.00000 101 -8.9023 2.00000 102 -8.7245 2.00000 103 -8.0448 2.00000 104 -7.9722 2.00000 105 -7.9146 2.00000 106 -7.7214 2.00000 107 -7.6853 2.00000 108 -7.6740 2.00000 109 -7.6424 2.00000 110 -7.6064 2.00000 111 -7.6008 2.00000 112 -7.5109 2.00000 113 -7.4968 2.00000 114 -7.4392 2.00000 115 -7.4358 2.00000 116 -7.3998 2.00000 117 -7.3877 2.00000 118 -7.3168 2.00000 119 -7.2906 2.00000 120 -7.2893 2.00000 121 -7.2690 2.00000 122 -7.1772 2.00000 123 -7.1771 2.00000 124 -7.1019 2.00000 125 -7.0304 2.00000 126 -6.9103 2.00000 127 -6.8948 2.00000 128 -6.8818 2.00000 129 -6.7839 2.00000 130 -6.7527 2.00000 131 -6.6758 2.00000 132 -6.6332 2.00000 133 -6.6234 2.00000 134 -6.6191 2.00000 135 -6.5242 2.00000 136 -6.5018 2.00000 137 -6.3628 2.00000 138 -6.3081 2.00000 139 -6.3043 2.00000 140 -6.2918 2.00000 141 -6.2601 2.00000 142 -6.1777 2.00000 143 -6.1322 2.00000 144 -6.1283 2.00000 145 -5.9585 2.00000 146 -5.9129 2.00000 147 -5.7332 2.00000 148 -5.7252 2.00000 149 -5.3462 2.00000 150 -5.2375 2.00000 151 -5.1922 2.00000 152 -5.1429 2.00000 153 -4.9546 2.00000 154 -4.9233 2.00000 155 -4.8301 2.00000 156 -4.8103 2.00000 157 -4.7832 2.00000 158 -4.6628 2.00000 159 -4.6279 2.00000 160 -4.5881 2.00000 161 -4.5781 2.00000 162 -4.5699 2.00000 163 -4.4707 2.00000 164 -4.4048 2.00000 165 -4.3057 2.00000 166 -4.2908 2.00000 167 -4.2304 2.00000 168 -4.2044 2.00000 169 -3.8128 2.00000 170 -3.8058 2.00000 171 -3.7778 2.00000 172 -3.6385 2.00000 173 -3.6184 2.00000 174 -3.5720 2.00000 175 -3.4873 2.00000 176 -3.4385 2.00000 177 -3.3844 2.00000 178 -3.3746 2.00000 179 -3.3436 2.00000 180 -3.3336 2.00000 181 -3.3155 2.00000 182 -3.2762 2.00000 183 -3.2352 2.00000 184 -3.2105 2.00000 185 -3.1773 2.00000 186 -3.1675 2.00000 187 -3.1604 2.00000 188 -3.1229 2.00000 189 -3.1146 2.00000 190 -3.0980 2.00000 191 -3.0853 2.00000 192 -3.0517 2.00000 193 -3.0373 2.00000 194 -2.9840 2.00000 195 -2.9522 2.00000 196 -2.9419 2.00000 197 -2.8734 2.00000 198 -2.8312 2.00000 199 -2.7973 2.00000 200 -2.7680 2.00000 201 -2.7339 2.00000 202 -2.7215 2.00000 203 -2.6386 2.00000 204 -2.6302 2.00000 205 -2.6145 2.00000 206 -2.5687 2.00000 207 -2.5337 2.00000 208 -2.5204 2.00000 209 -2.4299 2.00000 210 -2.3472 2.00000 211 -2.3141 2.00000 212 -2.3003 2.00000 213 -2.2696 2.00000 214 -2.2439 2.00000 215 -2.1985 2.00000 216 -2.1696 2.00000 217 -2.1584 2.00000 218 -2.0579 2.00000 219 -2.0025 2.00000 220 -1.9941 2.00000 221 -1.9635 2.00000 222 -1.9624 2.00000 223 -1.8755 2.00000 224 -1.7887 2.00000 225 -1.7664 2.00000 226 -1.7632 2.00000 227 -1.7540 2.00000 228 -1.7400 2.00000 229 -1.5596 2.00000 230 -1.5457 2.00000 231 -1.5386 2.00000 232 -1.5301 2.00000 233 -1.4763 2.00000 234 -1.4729 2.00000 235 -1.4257 2.00000 236 -1.3951 2.00000 237 -1.3391 2.00000 238 -1.3021 2.00000 239 -1.2633 2.00000 240 -1.2560 2.00000 241 -1.2184 2.00000 242 -1.2073 2.00000 243 -1.1837 2.00000 244 -1.1793 2.00000 245 -1.1508 2.00000 246 -1.1299 2.00000 247 -1.0744 2.00000 248 -1.0672 2.00000 249 -1.0383 2.00000 250 -1.0156 2.00000 251 -0.9970 2.00000 252 -0.9968 2.00000 253 -0.9549 2.00000 254 -0.9477 2.00000 255 -0.9295 2.00000 256 -0.9182 2.00000 257 -0.9154 2.00000 258 -0.9137 2.00000 259 -0.8950 2.00000 260 -0.8657 2.00000 261 -0.8626 2.00000 262 -0.8603 2.00000 263 -0.8535 2.00000 264 -0.8221 2.00000 265 -0.8184 2.00000 266 -0.7865 2.00000 267 -0.7632 2.00000 268 -0.7439 2.00000 269 -0.7307 2.00000 270 -0.7231 2.00000 271 -0.7102 2.00000 272 -0.6780 2.00000 273 -0.6546 2.00000 274 -0.6528 2.00000 275 -0.6216 2.00000 276 -0.5970 2.00000 277 -0.5578 2.00000 278 -0.4907 2.00000 279 -0.3559 2.00000 280 -0.3549 2.00000 281 5.4785 0.00000 282 5.7266 0.00000 283 5.9559 0.00000 284 6.0040 0.00000 285 6.0528 0.00000 286 6.2303 0.00000 287 6.3648 0.00000 288 6.7156 0.00000 289 6.9996 0.00000 290 7.0178 0.00000 291 7.1625 0.00000 292 7.2235 0.00000 293 7.2424 0.00000 294 7.2940 0.00000 295 7.3380 0.00000 296 7.3782 0.00000 297 7.4016 0.00000 298 7.4024 0.00000 299 7.4582 0.00000 300 7.5842 0.00000 301 7.6189 0.00000 302 7.6677 0.00000 303 7.7675 0.00000 304 7.7816 0.00000 305 7.7925 0.00000 306 7.8602 0.00000 307 7.8894 0.00000 308 7.8964 0.00000 309 7.9149 0.00000 310 7.9896 0.00000 311 8.0110 0.00000 312 8.0565 0.00000 313 8.0845 0.00000 314 8.1265 0.00000 315 8.1329 0.00000 316 8.1521 0.00000 317 8.1579 0.00000 318 8.2358 0.00000 319 8.2423 0.00000 320 8.2731 0.00000 321 8.3007 0.00000 322 8.3399 0.00000 323 8.3772 0.00000 324 8.3850 0.00000 325 8.4195 0.00000 326 8.4325 0.00000 327 8.4698 0.00000 328 8.5464 0.00000 329 8.5727 0.00000 330 8.6108 0.00000 331 8.6272 0.00000 332 8.6640 0.00000 333 8.7172 0.00000 334 8.7696 0.00000 335 8.7699 0.00000 336 8.7868 0.00000 337 8.8060 0.00000 338 8.8582 0.00000 339 8.8802 0.00000 340 8.8991 0.00000 341 8.9129 0.00000 342 8.9269 0.00000 343 8.9378 0.00000 344 9.0398 0.00000 345 9.0575 0.00000 346 9.1039 0.00000 347 9.1763 0.00000 348 9.2235 0.00000 349 9.2236 0.00000 350 9.2347 0.00000 351 9.2639 0.00000 352 9.2665 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.151 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.151 -2.161 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.726 0.000 -0.000 -16.480 0.000 -0.000 -0.001 -0.001 0.000 -16.729 0.001 0.000 -16.483 0.001 -0.001 -0.001 -0.000 0.001 -16.727 -0.000 0.001 -16.482 0.000 0.000 -16.480 0.000 -0.000 -16.231 0.000 -0.000 -0.001 -0.001 0.000 -16.483 0.001 0.000 -16.233 0.001 -0.001 -0.001 -0.000 0.001 -16.482 -0.000 0.001 -16.232 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.017 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.224 0.000 0.083 0.014 0.000 -0.072 -0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.400 0.000 0.000 -1.371 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.017 0.083 0.000 3.233 0.005 0.000 -1.240 0.005 0.000 0.000 0.033 -0.014 -0.005 -0.025 0.014 0.000 0.005 3.332 0.000 0.005 -1.321 0.000 0.000 -0.018 -0.008 -0.011 0.000 0.000 -1.371 0.000 0.000 1.354 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.072 0.000 -1.240 0.005 0.000 1.256 -0.015 0.000 0.000 -0.027 0.014 0.004 0.025 -0.001 0.000 0.005 -1.321 0.000 -0.015 1.322 0.000 0.000 0.014 0.008 0.012 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.011 0.000 0.004 0.012 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998078 Edisp (eV): -12.71651 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.85412 1160.85412 1160.85412 Ewald -5424.61883 -8330.65121 -7300.08581 -0.00000 0.00000 405.88742 Hartree 5824.66387 3874.02872 4330.11736 0.00001 0.00001 269.82620 E(xc) -2509.74673 -2514.31045 -2510.99557 0.00014 0.00002 1.26273 Local -8688.54267 -4043.17164 -5325.79512 0.00179 -0.00001 -651.78242 n-local -688.22019 -696.86403 -688.62422 -0.01440 -0.00015 -1.82079 augment 157.16012 170.44758 156.23430 -0.00199 0.00018 -0.69772 Kinetic 10182.38324 10394.71308 10191.89859 0.06248 0.00112 -23.13353 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82970 -14.91495 -13.59878 -0.00000 0.00000 0.33338 ------------------------------------------------------------------------------------- Total 0.10322 0.13121 0.00488 0.00000 0.00000 -0.12473 in kB 0.11118 0.14133 0.00526 0.00000 0.00000 -0.13435 external pressure = 0.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.47 direct lattice vectors reciprocal lattice vectors 19.738859547 0.000000000 -0.103449022 0.050685769 -0.062540526 0.004632962 9.869429774 7.994816091 -0.051724511 0.000000000 0.125081051 0.000000000 -0.861981219 0.000000000 9.430290280 0.000556016 0.000000000 0.106092097 length of vectors 19.739130627 12.701393774 9.469603286 0.080633919 0.125081051 0.106093554 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.135E-04 0.494E+02 0.127E+03 -.967E-11 -.499E+02 0.576E+00 0.000E+00 0.487E+00 0.614E-02 -.431E-08 -.109E-02 0.128E+03 -.135E-04 -.494E+02 -.127E+03 0.108E-10 0.499E+02 -.576E+00 0.000E+00 -.487E+00 -.614E-02 0.431E-08 0.109E-02 -.133E+03 -.198E-07 0.586E+02 0.133E+03 -.229E-11 -.588E+02 0.662E+00 0.000E+00 0.181E+00 0.448E-03 0.306E-07 0.286E-03 0.133E+03 0.198E-07 -.586E+02 -.133E+03 0.159E-10 0.588E+02 -.662E+00 0.000E+00 -.181E+00 -.448E-03 -.306E-07 -.286E-03 -.353E+02 -.765E+02 -.643E+02 0.347E+02 0.759E+02 0.649E+02 0.489E+00 0.582E+00 -.451E+00 0.411E-02 -.294E-02 0.117E-02 0.353E+02 -.765E+02 0.643E+02 -.347E+02 0.759E+02 -.649E+02 -.489E+00 0.582E+00 0.451E+00 -.411E-02 -.294E-02 -.117E-02 0.353E+02 0.765E+02 0.643E+02 -.347E+02 -.759E+02 -.649E+02 -.489E+00 -.582E+00 0.451E+00 -.411E-02 0.294E-02 -.117E-02 -.353E+02 0.765E+02 -.643E+02 0.347E+02 -.759E+02 0.649E+02 0.489E+00 -.582E+00 -.451E+00 0.411E-02 0.294E-02 0.117E-02 -.717E-12 0.118E-13 -.213E-11 0.352E-12 -.761E-13 -.211E-12 -.442E-28 0.000E+00 0.000E+00 -.777E-12 0.170E-12 -.170E-12 0.125E-13 0.118E-12 0.270E-13 -.183E-11 -.763E-11 0.256E-11 -.227E-27 0.000E+00 0.000E+00 0.760E-12 0.328E-12 0.175E-12 -.566E-13 -.271E-13 -.290E-13 -.704E-12 -.369E-12 -.123E-12 -.379E-28 0.000E+00 0.000E+00 -.325E-12 -.958E-12 -.219E-12 -.449E-12 -.416E-12 0.188E-11 -.409E-12 0.518E-12 0.400E-12 0.000E+00 0.000E+00 -.101E-27 0.637E-12 0.166E-12 -.995E-12 -.154E+01 0.136E+01 0.314E+01 0.150E+01 -.120E+01 -.355E+01 0.429E-01 -.105E+00 0.397E+00 0.393E-04 -.105E-02 -.250E-03 0.154E+01 0.136E+01 -.314E+01 -.150E+01 -.120E+01 0.355E+01 -.429E-01 -.105E+00 -.397E+00 -.393E-04 -.105E-02 0.250E-03 0.154E+01 -.136E+01 -.314E+01 -.150E+01 0.120E+01 0.355E+01 -.429E-01 0.105E+00 -.397E+00 -.393E-04 0.105E-02 0.250E-03 -.154E+01 -.136E+01 0.314E+01 0.150E+01 0.120E+01 -.355E+01 0.429E-01 0.105E+00 0.397E+00 0.393E-04 0.105E-02 -.250E-03 -.563E+02 -.227E+00 -.318E+01 0.552E+02 -.152E+01 0.397E+01 0.108E+01 0.176E+01 -.785E+00 0.398E-02 -.448E-03 -.120E-02 0.563E+02 -.227E+00 0.318E+01 -.552E+02 -.152E+01 -.397E+01 -.108E+01 0.176E+01 0.785E+00 -.398E-02 -.448E-03 0.120E-02 0.563E+02 0.227E+00 0.318E+01 -.552E+02 0.152E+01 -.397E+01 -.108E+01 -.176E+01 0.785E+00 -.398E-02 0.448E-03 0.120E-02 -.563E+02 0.227E+00 -.318E+01 0.552E+02 0.152E+01 0.397E+01 0.108E+01 -.176E+01 -.785E+00 0.398E-02 0.448E-03 -.120E-02 0.481E+02 0.197E+01 0.104E+02 -.506E+02 -.765E+00 -.103E+02 0.245E+01 -.120E+01 -.159E+00 -.270E-02 -.379E-03 -.150E-04 -.481E+02 0.197E+01 -.104E+02 0.506E+02 -.765E+00 0.103E+02 -.245E+01 -.120E+01 0.159E+00 0.270E-02 -.379E-03 0.149E-04 -.481E+02 -.197E+01 -.104E+02 0.506E+02 0.765E+00 0.103E+02 -.245E+01 0.120E+01 0.159E+00 0.270E-02 0.379E-03 0.150E-04 0.481E+02 -.197E+01 0.104E+02 -.506E+02 0.765E+00 -.103E+02 0.245E+01 0.120E+01 -.159E+00 -.270E-02 0.379E-03 -.149E-04 0.131E+02 -.693E-05 -.539E+02 -.135E+02 0.274E-11 0.542E+02 0.395E+00 0.000E+00 -.206E+00 -.101E-02 0.721E-07 0.418E-02 -.131E+02 0.693E-05 0.539E+02 0.135E+02 -.742E-12 -.542E+02 -.395E+00 0.000E+00 0.206E+00 0.101E-02 -.721E-07 -.418E-02 0.320E+02 -.164E-05 0.737E+02 -.325E+02 -.698E-11 -.742E+02 0.596E+00 0.542E-19 0.577E+00 -.100E-02 0.639E-07 0.233E-02 -.320E+02 0.164E-05 -.737E+02 0.325E+02 0.830E-11 0.742E+02 -.596E+00 -.542E-19 -.577E+00 0.100E-02 -.639E-07 -.233E-02 0.190E+02 -.784E+02 0.292E+02 -.192E+02 0.786E+02 -.296E+02 0.294E+00 -.138E+00 0.324E+00 0.314E-02 0.575E-03 -.283E-02 -.190E+02 -.784E+02 -.292E+02 0.192E+02 0.786E+02 0.296E+02 -.294E+00 -.138E+00 -.324E+00 -.314E-02 0.575E-03 0.283E-02 -.190E+02 0.784E+02 -.292E+02 0.192E+02 -.786E+02 0.296E+02 -.294E+00 0.138E+00 -.324E+00 -.314E-02 -.575E-03 0.283E-02 0.190E+02 0.784E+02 0.292E+02 -.192E+02 -.786E+02 -.296E+02 0.294E+00 0.138E+00 0.324E+00 0.314E-02 -.575E-03 -.283E-02 0.252E+02 -.217E+03 0.961E+02 -.352E+02 0.253E+03 -.116E+03 0.101E+02 -.356E+02 0.196E+02 0.164E-02 0.634E-03 -.173E-02 -.252E+02 -.217E+03 -.961E+02 0.352E+02 0.253E+03 0.116E+03 -.101E+02 -.356E+02 -.196E+02 -.164E-02 0.634E-03 0.173E-02 -.252E+02 0.217E+03 -.961E+02 0.352E+02 -.253E+03 0.116E+03 -.101E+02 0.356E+02 -.196E+02 -.164E-02 -.634E-03 0.173E-02 0.252E+02 0.217E+03 0.961E+02 -.352E+02 -.253E+03 -.116E+03 0.101E+02 0.356E+02 0.196E+02 0.164E-02 -.634E-03 -.173E-02 0.636E+01 0.226E+03 0.113E+03 -.151E+02 -.262E+03 -.135E+03 0.879E+01 0.361E+02 0.219E+02 0.174E-03 -.156E-02 0.528E-03 -.636E+01 0.226E+03 -.113E+03 0.151E+02 -.262E+03 0.135E+03 -.879E+01 0.361E+02 -.219E+02 -.174E-03 -.156E-02 -.528E-03 -.636E+01 -.226E+03 -.113E+03 0.151E+02 0.262E+03 0.135E+03 -.879E+01 -.361E+02 -.219E+02 -.174E-03 0.156E-02 -.528E-03 0.636E+01 -.226E+03 0.113E+03 -.151E+02 0.262E+03 -.135E+03 0.879E+01 -.361E+02 0.219E+02 0.174E-03 0.156E-02 0.528E-03 0.351E+02 0.444E+01 -.235E+03 -.495E+02 -.535E+01 0.276E+03 0.145E+02 0.894E+00 -.415E+02 0.153E-02 -.126E-02 -.109E-02 -.351E+02 0.444E+01 0.235E+03 0.495E+02 -.535E+01 -.276E+03 -.145E+02 0.894E+00 0.415E+02 -.154E-02 -.126E-02 0.109E-02 -.351E+02 -.444E+01 0.235E+03 0.495E+02 0.535E+01 -.276E+03 -.145E+02 -.894E+00 0.415E+02 -.153E-02 0.126E-02 0.109E-02 0.351E+02 -.444E+01 -.235E+03 -.495E+02 0.535E+01 0.276E+03 0.145E+02 -.894E+00 -.415E+02 0.154E-02 0.126E-02 -.109E-02 -.119E+02 -.202E+03 0.106E+03 0.337E+01 0.236E+03 -.124E+03 0.856E+01 -.339E+02 0.176E+02 0.338E-02 -.222E-02 0.518E-03 0.119E+02 -.202E+03 -.106E+03 -.337E+01 0.236E+03 0.124E+03 -.856E+01 -.339E+02 -.176E+02 -.338E-02 -.222E-02 -.518E-03 0.119E+02 0.202E+03 -.106E+03 -.337E+01 -.236E+03 0.124E+03 -.856E+01 0.339E+02 -.176E+02 -.338E-02 0.222E-02 -.518E-03 -.119E+02 0.202E+03 0.106E+03 0.337E+01 -.236E+03 -.124E+03 0.856E+01 0.339E+02 0.176E+02 0.338E-02 0.222E-02 0.518E-03 0.141E+02 0.195E+03 0.108E+03 -.249E+02 -.227E+03 -.125E+03 0.108E+02 0.324E+02 0.176E+02 0.101E-02 -.378E-02 -.134E-03 -.141E+02 0.195E+03 -.108E+03 0.249E+02 -.227E+03 0.125E+03 -.108E+02 0.324E+02 -.176E+02 -.101E-02 -.378E-02 0.134E-03 -.141E+02 -.195E+03 -.108E+03 0.249E+02 0.227E+03 0.125E+03 -.108E+02 -.324E+02 -.176E+02 -.101E-02 0.378E-02 0.134E-03 0.141E+02 -.195E+03 0.108E+03 -.249E+02 0.227E+03 -.125E+03 0.108E+02 -.324E+02 0.176E+02 0.101E-02 0.378E-02 -.134E-03 0.284E+02 -.212E+01 -.219E+03 -.408E+02 0.287E+01 0.257E+03 0.125E+02 -.734E+00 -.388E+02 0.120E-02 -.167E-02 0.317E-02 -.284E+02 -.212E+01 0.219E+03 0.408E+02 0.287E+01 -.257E+03 -.125E+02 -.734E+00 0.388E+02 -.120E-02 -.167E-02 -.317E-02 -.284E+02 0.212E+01 0.219E+03 0.408E+02 -.287E+01 -.257E+03 -.125E+02 0.734E+00 0.388E+02 -.120E-02 0.167E-02 -.317E-02 0.284E+02 0.212E+01 -.219E+03 -.408E+02 -.287E+01 0.257E+03 0.125E+02 0.734E+00 -.388E+02 0.120E-02 0.167E-02 0.317E-02 -.246E+03 -.489E+02 -.113E+02 0.287E+03 0.554E+02 0.152E+02 -.405E+02 -.653E+01 -.398E+01 0.459E-02 -.328E-03 -.124E-03 0.246E+03 -.489E+02 0.113E+02 -.287E+03 0.554E+02 -.152E+02 0.405E+02 -.653E+01 0.398E+01 -.459E-02 -.328E-03 0.124E-03 0.246E+03 0.489E+02 0.113E+02 -.287E+03 -.554E+02 -.152E+02 0.405E+02 0.653E+01 0.398E+01 -.459E-02 0.328E-03 0.124E-03 -.246E+03 0.489E+02 -.113E+02 0.287E+03 -.554E+02 0.152E+02 -.405E+02 0.653E+01 -.398E+01 0.459E-02 0.328E-03 -.124E-03 -.272E+03 0.180E+02 -.127E+01 0.319E+03 -.195E+02 0.212E+01 -.471E+02 0.143E+01 -.877E+00 0.311E-02 -.125E-04 -.121E-03 0.272E+03 0.180E+02 0.127E+01 -.319E+03 -.195E+02 -.212E+01 0.471E+02 0.143E+01 0.877E+00 -.311E-02 -.123E-04 0.121E-03 0.272E+03 -.180E+02 0.127E+01 -.319E+03 0.195E+02 -.212E+01 0.471E+02 -.143E+01 0.877E+00 -.311E-02 0.125E-04 0.121E-03 -.272E+03 -.180E+02 -.127E+01 0.319E+03 0.195E+02 0.212E+01 -.471E+02 -.143E+01 -.877E+00 0.311E-02 0.123E-04 -.121E-03 -.768E+01 -.376E-05 -.116E+03 -.631E+01 -.482E-11 0.830E+02 0.140E+02 -.542E-19 0.328E+02 -.248E-02 -.270E-06 0.225E-02 0.768E+01 0.376E-05 0.116E+03 0.631E+01 -.354E-11 -.830E+02 -.140E+02 0.542E-19 -.328E+02 0.248E-02 0.270E-06 -.225E-02 0.147E+00 0.275E-05 -.106E+03 -.424E+01 0.366E-12 0.728E+02 0.405E+01 0.000E+00 0.330E+02 0.320E-02 -.944E-07 0.249E-02 -.147E+00 -.275E-05 0.106E+03 0.424E+01 -.807E-12 -.728E+02 -.405E+01 0.000E+00 -.330E+02 -.320E-02 0.944E-07 -.249E-02 0.225E+02 0.523E+02 -.618E+00 -.279E+02 -.198E+02 -.866E+01 0.547E+01 -.324E+02 0.932E+01 0.389E-03 -.161E-02 -.506E-04 -.225E+02 0.523E+02 0.618E+00 0.279E+02 -.198E+02 0.866E+01 -.547E+01 -.324E+02 -.932E+01 -.388E-03 -.161E-02 0.507E-04 -.225E+02 -.523E+02 0.618E+00 0.279E+02 0.198E+02 0.866E+01 -.547E+01 0.324E+02 -.932E+01 -.389E-03 0.161E-02 0.506E-04 0.225E+02 -.523E+02 -.618E+00 -.279E+02 0.198E+02 -.866E+01 0.547E+01 0.324E+02 0.932E+01 0.388E-03 0.161E-02 -.507E-04 0.191E+02 -.107E+03 0.146E+03 -.551E+02 0.101E+03 -.163E+03 0.360E+02 0.640E+01 0.172E+02 0.571E-03 -.143E-02 0.173E-02 -.191E+02 -.107E+03 -.146E+03 0.551E+02 0.101E+03 0.163E+03 -.360E+02 0.640E+01 -.172E+02 -.571E-03 -.143E-02 -.173E-02 -.191E+02 0.107E+03 -.146E+03 0.551E+02 -.101E+03 0.163E+03 -.360E+02 -.640E+01 -.172E+02 -.571E-03 0.143E-02 -.173E-02 0.191E+02 0.107E+03 0.146E+03 -.551E+02 -.101E+03 -.163E+03 0.360E+02 -.640E+01 0.172E+02 0.571E-03 0.143E-02 0.173E-02 0.234E+02 0.113E+03 0.871E+02 -.606E+02 -.102E+03 -.861E+02 0.372E+02 -.113E+02 -.103E+01 0.490E-03 -.192E-02 -.208E-02 -.234E+02 0.113E+03 -.871E+02 0.606E+02 -.102E+03 0.861E+02 -.372E+02 -.113E+02 0.103E+01 -.490E-03 -.192E-02 0.208E-02 -.234E+02 -.113E+03 -.871E+02 0.606E+02 0.102E+03 0.861E+02 -.372E+02 0.113E+02 0.103E+01 -.490E-03 0.192E-02 0.208E-02 0.234E+02 -.113E+03 0.871E+02 -.606E+02 0.102E+03 -.861E+02 0.372E+02 0.113E+02 -.103E+01 0.490E-03 0.192E-02 -.208E-02 -.185E+02 0.341E+02 -.283E+02 0.397E+02 -.120E+02 0.410E+02 -.211E+02 -.222E+02 -.128E+02 0.110E-02 -.129E-02 0.100E-02 0.185E+02 0.341E+02 0.283E+02 -.397E+02 -.120E+02 -.410E+02 0.211E+02 -.222E+02 0.128E+02 -.110E-02 -.129E-02 -.100E-02 0.185E+02 -.341E+02 0.283E+02 -.397E+02 0.120E+02 -.410E+02 0.211E+02 0.222E+02 0.128E+02 -.110E-02 0.129E-02 -.100E-02 -.185E+02 -.341E+02 -.283E+02 0.397E+02 0.120E+02 0.410E+02 -.211E+02 0.222E+02 -.128E+02 0.110E-02 0.129E-02 0.100E-02 0.343E+02 -.141E-05 -.489E+02 -.626E+02 -.193E-11 0.262E+02 0.282E+02 0.271E-19 0.227E+02 0.586E-02 -.758E-07 -.254E-02 -.343E+02 0.141E-05 0.489E+02 0.626E+02 0.278E-11 -.262E+02 -.282E+02 -.271E-19 -.227E+02 -.586E-02 0.758E-07 0.254E-02 -.725E+02 -.360E-05 -.364E+02 0.804E+02 -.351E-12 0.379E+02 -.788E+01 0.000E+00 -.147E+01 0.791E-04 -.669E-07 0.381E-03 0.725E+02 0.360E-05 0.364E+02 -.804E+02 -.105E-12 -.379E+02 0.788E+01 0.000E+00 0.147E+01 -.791E-04 0.669E-07 -.381E-03 0.320E+02 -.734E-06 -.915E+02 -.360E+02 -.342E-12 0.990E+02 0.403E+01 0.169E-20 -.743E+01 0.655E-04 -.161E-08 0.186E-03 -.320E+02 0.734E-06 0.915E+02 0.360E+02 -.261E-12 -.990E+02 -.403E+01 -.169E-20 0.743E+01 -.655E-04 0.161E-08 -.186E-03 -.531E+02 0.311E-05 -.385E+02 0.599E+02 -.161E-12 0.415E+02 -.677E+01 0.000E+00 -.287E+01 0.964E-03 -.122E-07 0.581E-03 0.531E+02 -.311E-05 0.385E+02 -.599E+02 0.809E-13 -.415E+02 0.677E+01 0.000E+00 0.287E+01 -.964E-03 0.122E-07 -.581E-03 0.484E+02 0.815E-06 -.884E+02 -.536E+02 0.194E-12 0.951E+02 0.521E+01 0.000E+00 -.663E+01 -.155E-03 -.226E-08 0.581E-03 -.484E+02 -.815E-06 0.884E+02 0.536E+02 -.279E-12 -.951E+02 -.521E+01 0.000E+00 0.663E+01 0.155E-03 0.226E-08 -.581E-03 -.364E+02 0.277E+02 -.476E+02 0.408E+02 -.297E+02 0.527E+02 -.441E+01 0.198E+01 -.506E+01 -.179E-03 -.117E-03 0.115E-03 0.364E+02 0.277E+02 0.476E+02 -.408E+02 -.297E+02 -.527E+02 0.441E+01 0.198E+01 0.506E+01 0.179E-03 -.117E-03 -.115E-03 0.364E+02 -.277E+02 0.476E+02 -.408E+02 0.297E+02 -.527E+02 0.441E+01 -.198E+01 0.506E+01 0.179E-03 0.117E-03 -.115E-03 -.364E+02 -.277E+02 -.476E+02 0.408E+02 0.297E+02 0.527E+02 -.441E+01 -.198E+01 -.506E+01 -.179E-03 0.117E-03 0.115E-03 0.399E+02 0.656E+02 0.202E+02 -.441E+02 -.717E+02 -.221E+02 0.412E+01 0.612E+01 0.194E+01 -.766E-04 -.515E-03 -.835E-04 -.399E+02 0.656E+02 -.202E+02 0.441E+02 -.717E+02 0.221E+02 -.412E+01 0.612E+01 -.194E+01 0.766E-04 -.515E-03 0.835E-04 -.399E+02 -.656E+02 -.202E+02 0.441E+02 0.717E+02 0.221E+02 -.412E+01 -.612E+01 -.194E+01 0.766E-04 0.515E-03 0.835E-04 0.399E+02 -.656E+02 0.202E+02 -.441E+02 0.717E+02 -.221E+02 0.412E+01 -.612E+01 0.194E+01 -.766E-04 0.515E-03 -.835E-04 -.619E+02 -.178E+02 0.470E+02 0.688E+02 0.173E+02 -.508E+02 -.690E+01 0.460E+00 0.376E+01 0.780E-03 -.118E-03 -.187E-03 0.619E+02 -.178E+02 -.470E+02 -.688E+02 0.173E+02 0.508E+02 0.690E+01 0.460E+00 -.376E+01 -.780E-03 -.118E-03 0.187E-03 0.619E+02 0.178E+02 -.470E+02 -.688E+02 -.173E+02 0.508E+02 0.690E+01 -.460E+00 -.376E+01 -.780E-03 0.118E-03 0.187E-03 -.619E+02 0.178E+02 0.470E+02 0.688E+02 -.173E+02 -.508E+02 -.690E+01 -.460E+00 0.376E+01 0.780E-03 0.118E-03 -.187E-03 -.216E+02 -.461E+02 -.242E+02 0.231E+02 0.497E+02 0.310E+02 -.154E+01 -.360E+01 -.681E+01 0.471E-03 -.169E-03 -.175E-03 0.216E+02 -.461E+02 0.242E+02 -.231E+02 0.497E+02 -.310E+02 0.154E+01 -.360E+01 0.681E+01 -.471E-03 -.169E-03 0.175E-03 0.216E+02 0.461E+02 0.242E+02 -.231E+02 -.497E+02 -.310E+02 0.154E+01 0.360E+01 0.681E+01 -.471E-03 0.169E-03 0.175E-03 -.216E+02 0.461E+02 -.242E+02 0.231E+02 -.497E+02 0.310E+02 -.154E+01 0.360E+01 -.681E+01 0.471E-03 0.169E-03 -.175E-03 -.480E+02 0.232E+02 0.648E+02 0.530E+02 -.228E+02 -.715E+02 -.498E+01 -.471E+00 0.671E+01 0.504E-04 -.832E-03 -.250E-04 0.480E+02 0.232E+02 -.648E+02 -.530E+02 -.228E+02 0.715E+02 0.498E+01 -.471E+00 -.671E+01 -.504E-04 -.832E-03 0.250E-04 0.480E+02 -.232E+02 -.648E+02 -.530E+02 0.228E+02 0.715E+02 0.498E+01 0.471E+00 -.671E+01 -.504E-04 0.832E-03 0.250E-04 -.480E+02 -.232E+02 0.648E+02 0.530E+02 0.228E+02 -.715E+02 -.498E+01 0.471E+00 0.671E+01 0.504E-04 0.832E-03 -.250E-04 -.369E+02 0.554E+02 -.236E+02 0.404E+02 -.600E+02 0.294E+02 -.345E+01 0.459E+01 -.576E+01 0.138E-03 -.422E-03 -.282E-03 0.369E+02 0.554E+02 0.236E+02 -.404E+02 -.600E+02 -.294E+02 0.345E+01 0.459E+01 0.576E+01 -.138E-03 -.423E-03 0.282E-03 0.369E+02 -.554E+02 0.236E+02 -.404E+02 0.600E+02 -.294E+02 0.345E+01 -.459E+01 0.576E+01 -.138E-03 0.422E-03 0.282E-03 -.369E+02 -.554E+02 -.236E+02 0.404E+02 0.600E+02 0.294E+02 -.345E+01 -.459E+01 -.576E+01 0.138E-03 0.423E-03 -.282E-03 -.282E+01 0.799E+02 -.310E+01 0.353E+01 -.876E+02 0.252E+01 -.742E+00 0.765E+01 0.577E+00 -.383E-04 -.160E-04 0.105E-03 0.282E+01 0.799E+02 0.310E+01 -.353E+01 -.876E+02 -.252E+01 0.742E+00 0.765E+01 -.577E+00 0.383E-04 -.160E-04 -.105E-03 0.282E+01 -.799E+02 0.310E+01 -.353E+01 0.876E+02 -.252E+01 0.742E+00 -.765E+01 -.577E+00 0.383E-04 0.160E-04 -.105E-03 -.282E+01 -.799E+02 -.310E+01 0.353E+01 0.876E+02 0.252E+01 -.742E+00 -.765E+01 0.577E+00 -.383E-04 0.160E-04 0.105E-03 0.453E+02 -.999E+01 0.210E+02 -.520E+02 0.117E+02 -.248E+02 0.673E+01 -.173E+01 0.378E+01 0.626E-03 -.437E-03 0.827E-04 -.453E+02 -.999E+01 -.210E+02 0.520E+02 0.117E+02 0.248E+02 -.673E+01 -.173E+01 -.378E+01 -.626E-03 -.437E-03 -.827E-04 -.453E+02 0.999E+01 -.210E+02 0.520E+02 -.117E+02 0.248E+02 -.673E+01 0.173E+01 -.378E+01 -.626E-03 0.437E-03 -.827E-04 0.453E+02 0.999E+01 0.210E+02 -.520E+02 -.117E+02 -.248E+02 0.673E+01 0.173E+01 0.378E+01 0.626E-03 0.437E-03 0.827E-04 -.592E+02 -.426E-05 0.160E+02 0.663E+02 -.353E-12 -.185E+02 -.706E+01 0.000E+00 0.246E+01 -.443E-04 -.112E-07 0.243E-03 0.592E+02 0.426E-05 -.160E+02 -.663E+02 0.447E-12 0.185E+02 0.706E+01 0.000E+00 -.246E+01 0.443E-04 0.112E-07 -.243E-03 0.133E+02 -.785E-06 -.791E+02 -.137E+02 -.211E-12 0.873E+02 0.421E+00 0.424E-21 -.812E+01 0.640E-03 0.366E-08 -.391E-04 -.133E+02 0.785E-06 0.791E+02 0.137E+02 0.113E-11 -.873E+02 -.421E+00 -.424E-21 0.812E+01 -.640E-03 -.366E-08 0.391E-04 ----------------------------------------------------------------------------------------------- -.101E-09 -.934E-10 -.112E-09 0.149E-12 -.788E-13 -.256E-12 0.266E-13 0.142E-13 -.160E-13 -.287E-11 0.197E-11 0.129E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37951 0.00000 3.90522 -0.000735 -0.000000 -0.005403 5.49737 0.00000 5.42162 0.000735 -0.000000 0.005403 2.97116 0.00000 8.74698 0.002104 -0.000000 0.008684 15.90572 0.00000 0.57986 -0.002104 -0.000000 -0.008684 22.86616 4.95441 7.82170 -0.001198 -0.001581 -0.006321 15.74957 4.95441 1.40169 0.001198 -0.001581 0.006321 5.88014 3.04040 1.45342 0.001198 0.001581 0.006321 12.99673 3.04040 7.87342 -0.001198 0.001581 -0.006321 9.43844 0.00000 4.66342 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50372 3.99741 4.68928 0.000000 -0.000000 -0.000000 14.37315 3.99741 4.63756 0.000000 -0.000000 -0.000000 19.55712 4.00278 2.21264 -0.002736 0.018172 -0.001807 19.05862 4.00278 7.01075 0.002736 0.018172 0.001807 9.18919 3.99203 7.06248 0.002736 -0.018172 0.001807 9.68769 3.99203 2.26437 -0.002736 -0.018172 -0.001807 21.19699 5.27915 4.76019 -0.023863 0.000917 0.027122 17.41875 5.27915 4.46321 0.023863 0.000917 -0.027122 7.54932 2.71566 4.51493 0.023863 -0.000917 -0.027122 11.32756 2.71566 4.81191 -0.023863 -0.000917 0.027122 16.94774 2.72821 9.22790 0.017939 -0.011550 -0.006618 21.66799 2.72821 -0.00451 -0.017939 -0.011550 0.006618 11.79856 5.26660 0.04721 -0.017939 0.011550 0.006618 7.07831 5.26660 9.27963 0.017939 0.011550 -0.006618 3.87422 0.00000 2.53515 -0.008719 -0.000000 0.006602 15.00266 0.00000 6.79170 0.008719 -0.000000 -0.006602 2.23602 0.00000 5.69904 -0.002587 -0.000000 0.008090 16.64086 0.00000 3.62780 0.002587 -0.000000 -0.008090 23.23850 6.21253 1.16939 0.003566 -0.002745 -0.000214 15.37723 6.21253 8.05400 -0.003566 -0.002745 0.000214 5.50780 1.78228 8.10573 -0.003566 0.002745 0.000214 13.36907 1.78228 1.22111 0.003566 0.002745 -0.000214 20.33721 3.85557 8.57581 0.008677 -0.031896 0.028661 18.27853 3.85557 0.64758 -0.008677 -0.031896 -0.028661 8.40910 4.13924 0.69930 -0.008677 0.031896 -0.028661 10.46778 4.13924 8.62754 0.008677 0.031896 0.028661 20.78644 4.15396 3.89021 0.009760 -0.028991 -0.018033 17.82930 4.15396 5.33318 -0.009760 -0.028991 0.018033 7.95987 3.84086 5.38491 -0.009760 0.028991 0.018033 10.91701 3.84086 3.94193 0.009760 0.028991 -0.018033 20.61489 5.11747 6.10477 0.003359 0.000223 0.013592 18.00085 5.11747 3.11862 -0.003359 0.000223 -0.013592 8.13142 2.87735 3.17035 -0.003359 -0.000223 -0.013592 10.74546 2.87735 6.15650 0.003359 -0.000223 0.013592 20.75197 6.57636 4.14534 0.011474 0.030623 -0.010120 17.86377 6.57636 5.07805 -0.011474 0.030623 0.010120 7.99434 1.41846 5.12978 -0.011474 -0.030623 0.010120 10.88254 1.41846 4.19706 0.011474 -0.030623 -0.010120 20.28864 1.43795 8.84076 0.019027 0.035588 0.010108 18.32710 1.43795 0.38263 -0.019027 0.035588 -0.010108 8.45767 6.55687 0.43435 -0.019027 -0.035588 -0.010108 10.41921 6.55687 8.89249 0.019027 -0.035588 0.010108 21.13408 2.91541 1.37884 0.019103 0.006035 -0.038503 17.48166 2.91541 7.84455 -0.019103 0.006035 0.038503 7.61223 5.07941 7.89628 -0.019103 -0.006035 0.038503 11.26465 5.07941 1.43056 0.019103 -0.006035 -0.038503 22.68297 5.35276 4.86530 0.000233 -0.000650 -0.013253 15.93277 5.35276 4.35809 -0.000233 -0.000650 0.013253 6.06334 2.64206 4.40982 -0.000233 0.000650 0.013253 12.81354 2.64206 4.91702 0.000233 0.000650 -0.013253 3.39941 2.67976 0.11536 -0.016025 0.001241 -0.002103 15.47746 2.67976 9.21149 0.016025 0.001241 0.002103 25.34689 5.31506 9.15976 0.016025 -0.001241 0.002103 13.26884 5.31506 0.06363 -0.016025 -0.001241 -0.002103 0.71089 0.00000 1.95492 -0.042546 -0.000000 0.002842 18.16599 0.00000 7.37192 0.042546 -0.000000 -0.002842 9.97531 0.00000 6.62176 -0.041231 -0.000000 -0.023790 8.90157 0.00000 2.70508 0.041231 -0.000000 0.023790 3.60152 2.75144 6.07700 0.004797 -0.012562 0.011531 15.27536 2.75144 3.24984 -0.004797 -0.012562 -0.011531 25.14479 5.24337 3.19811 -0.004797 0.012562 -0.011531 13.47095 5.24337 6.02528 0.004797 0.012562 0.011531 20.26214 5.81545 1.51429 0.008180 -0.001363 -0.007859 18.35360 5.81545 7.70910 -0.008180 -0.001363 0.007859 8.48417 2.17937 7.76082 -0.008180 0.001363 0.007859 10.39271 2.17937 1.56602 0.008180 0.001363 -0.007859 19.74148 2.24675 6.13705 0.000186 -0.003319 -0.005422 18.87426 2.24675 3.08635 -0.000186 -0.003319 0.005422 9.00483 5.74807 3.13807 -0.000186 0.003319 0.005422 9.87205 5.74807 6.18877 0.000186 0.003319 -0.005422 3.59313 2.98147 3.16911 -0.002635 0.002773 0.000932 15.28375 2.98147 6.15773 0.002635 0.002773 -0.000932 25.15318 5.01334 6.10600 0.002635 -0.002773 -0.000932 13.46256 5.01334 3.11739 -0.002635 -0.002773 0.000932 12.23485 0.00000 7.90948 -0.045607 -0.000000 -0.042534 6.64203 0.00000 1.41736 0.045607 -0.000000 0.042534 1.67393 0.00000 2.15184 0.026270 -0.000000 0.004733 17.20295 0.00000 7.17500 -0.026270 -0.000000 -0.004733 0.25785 0.00000 2.81474 0.005966 -0.000000 -0.003981 18.61903 0.00000 6.51210 -0.005966 -0.000000 0.003981 10.88896 0.00000 7.02541 0.035311 -0.000000 0.008881 7.98792 0.00000 2.30143 -0.035311 -0.000000 -0.008881 9.37841 0.00000 7.38855 -0.000258 -0.000000 0.002157 9.49847 0.00000 1.93829 0.000258 -0.000000 -0.002157 4.23179 2.44439 6.79988 -0.007306 0.006134 -0.000168 14.64509 2.44439 2.52696 0.007306 0.006134 0.000168 24.51452 5.55043 2.47524 0.007306 -0.006134 0.000168 14.10122 5.55043 6.74815 -0.007306 -0.006134 -0.000168 3.07941 1.94356 5.83340 0.001887 -0.001409 -0.002180 15.79747 1.94356 3.49344 -0.001887 -0.001409 0.002180 25.66690 6.05125 3.44172 -0.001887 0.001409 0.002180 12.94884 6.05125 5.78168 0.001887 0.001409 -0.002180 21.13933 5.76070 1.06281 -0.005265 -0.002444 -0.000527 17.47641 5.76070 8.16059 0.005265 -0.002444 0.000527 7.60698 2.23411 8.21231 0.005265 0.002444 0.000527 11.26990 2.23411 1.11453 -0.005265 0.002444 -0.000527 20.47730 6.26448 2.36818 -0.011772 0.002404 0.016536 18.13844 6.26448 6.85522 0.011772 0.002404 -0.016536 8.26901 1.73034 6.90694 0.011772 -0.002404 -0.016536 10.60787 1.73034 2.41990 -0.011772 -0.002404 0.016536 20.34217 2.29446 5.36925 0.000958 0.012430 -0.003306 18.27357 2.29446 3.85414 -0.000958 0.012430 0.003306 8.40414 5.70036 3.90587 -0.000958 -0.012430 0.003306 10.47274 5.70036 5.42097 0.000958 -0.012430 -0.003306 20.18076 1.69243 6.81921 0.009720 -0.000950 -0.013576 18.43498 1.69243 2.40418 -0.009720 -0.000950 0.013576 8.56555 6.30239 2.45590 -0.009720 0.000950 0.013576 10.31133 6.30239 6.87094 0.009720 0.000950 -0.013576 3.68081 1.99883 3.08897 -0.000259 -0.006574 0.002911 15.19607 1.99883 6.23787 0.000259 -0.006574 -0.002911 25.06550 5.99598 6.18615 0.000259 0.006574 -0.002911 13.55024 5.99598 3.03725 -0.000259 0.006574 0.002911 22.48943 3.18473 2.59045 0.000078 0.007389 -0.003975 16.12631 3.18473 6.63294 -0.000078 0.007389 0.003975 6.25688 4.81009 6.68467 -0.000078 -0.007389 0.003975 12.62000 4.81009 2.64217 0.000078 -0.007389 -0.003975 13.18123 0.00000 7.61172 0.047007 -0.000000 -0.016715 5.69565 0.00000 1.71512 -0.047007 -0.000000 0.016715 12.21108 0.00000 8.89017 0.002631 -0.000000 0.034505 6.66580 0.00000 0.43667 -0.002631 -0.000000 -0.034505 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2138193857 eV energy without entropy= -689.2138193857 energy(sigma->0) = -689.21381939 d Force = 0.3037000E-03[-0.806E-04, 0.688E-03] d Energy = 0.3093948E-03-0.569E-05 d Force =-0.2048106E+01[-0.205E+01,-0.205E+01] d Ewald =-0.1371028E+01-0.677E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4383710E-03 (-0.4039887E-02) number of electron 559.9999944 magnetization augmentation part 35.1110517 magnetization free energy = -0.676497745373E+03 energy without entropy= -0.676497745373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8278697E-04 (-0.1001227E-03) number of electron 559.9999944 magnetization augmentation part 35.1110636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9765 0.9765 free energy = -0.676497828160E+03 energy without entropy= -0.676497828160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6361050E-05 (-0.2227258E-05) number of electron 559.9999944 magnetization augmentation part 35.1110636 magnetization free energy = -0.676497821799E+03 energy without entropy= -0.676497821799E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2624 2 -35.2624 3 -34.9032 4 -34.9032 5 -34.8103 6 -34.8103 7 -34.8103 8 -34.8103 9 -38.9007 10 -38.9401 11 -38.8346 12 -38.8346 13 -38.8261 14 -38.8261 15 -38.8261 16 -38.8261 17 -95.0140 18 -95.0140 19 -95.0140 20 -95.0140 21 -94.6930 22 -94.6930 23 -94.6930 24 -94.6930 25 -93.7539 26 -93.7539 27 -93.2115 28 -93.2115 29 -93.0898 30 -93.0898 31 -93.0898 32 -93.0898 33 -74.2747 34 -74.2747 35 -74.2747 36 -74.2747 37 -74.5375 38 -74.5375 39 -74.5375 40 -74.5375 41 -74.4845 42 -74.4845 43 -74.4845 44 -74.4845 45 -74.6947 46 -74.6947 47 -74.6947 48 -74.6947 49 -74.4075 50 -74.4075 51 -74.4075 52 -74.4075 53 -74.3610 54 -74.3610 55 -74.3610 56 -74.3610 57 -74.6027 58 -74.6027 59 -74.6027 60 -74.6027 61 -74.0303 62 -74.0303 63 -74.0303 64 -74.0303 65 -75.0196 66 -75.0196 67 -74.6748 68 -74.6748 69 -74.9320 70 -74.9320 71 -74.9320 72 -74.9320 73 -74.6941 74 -74.6941 75 -74.6941 76 -74.6941 77 -75.2532 78 -75.2532 79 -75.2532 80 -75.2532 81 -74.9377 82 -74.9376 83 -74.9377 84 -74.9376 85 -74.9168 86 -74.9168 87 -38.5230 88 -38.5230 89 -38.9351 90 -38.9351 91 -37.8240 92 -37.8240 93 -38.7571 94 -38.7571 95 -38.0596 96 -38.0597 97 -38.0596 98 -38.0597 99 -38.4017 100 -38.4018 101 -38.4017 102 -38.4018 103 -38.1012 104 -38.1013 105 -38.1012 106 -38.1013 107 -38.3100 108 -38.3101 109 -38.3100 110 -38.3101 111 -38.9424 112 -38.9424 113 -38.9424 114 -38.9424 115 -38.7541 116 -38.7541 117 -38.7541 118 -38.7541 119 -38.4303 120 -38.4303 121 -38.4303 122 -38.4303 123 -38.2411 124 -38.2410 125 -38.2411 126 -38.2410 127 -38.4224 128 -38.4224 129 -38.5585 130 -38.5585 E-fermi : -0.0434 XC(G=0): -8.6699 alpha+bet : -7.9204 Fermi energy: -0.0433669259 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9869 2.00000 2 -27.9869 2.00000 3 -27.6462 2.00000 4 -27.6461 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5415 2.00000 9 -23.4733 2.00000 10 -23.4639 2.00000 11 -23.4046 2.00000 12 -23.4014 2.00000 13 -23.1135 2.00000 14 -23.1080 2.00000 15 -23.0534 2.00000 16 -23.0486 2.00000 17 -20.0080 2.00000 18 -19.9750 2.00000 19 -19.9429 2.00000 20 -19.9046 2.00000 21 -19.7771 2.00000 22 -19.7545 2.00000 23 -19.7316 2.00000 24 -19.7301 2.00000 25 -19.6875 2.00000 26 -19.6613 2.00000 27 -19.6308 2.00000 28 -19.6287 2.00000 29 -19.5539 2.00000 30 -19.5453 2.00000 31 -19.5380 2.00000 32 -19.5338 2.00000 33 -19.5291 2.00000 34 -19.4996 2.00000 35 -19.4914 2.00000 36 -19.4814 2.00000 37 -19.3068 2.00000 38 -19.2753 2.00000 39 -19.2287 2.00000 40 -19.2278 2.00000 41 -19.2138 2.00000 42 -19.2065 2.00000 43 -19.1818 2.00000 44 -19.1796 2.00000 45 -19.1748 2.00000 46 -19.1735 2.00000 47 -19.1200 2.00000 48 -19.1035 2.00000 49 -19.0897 2.00000 50 -19.0544 2.00000 51 -18.9571 2.00000 52 -18.9228 2.00000 53 -18.9178 2.00000 54 -18.9147 2.00000 55 -18.8753 2.00000 56 -18.8610 2.00000 57 -18.8590 2.00000 58 -18.8576 2.00000 59 -18.8228 2.00000 60 -18.8019 2.00000 61 -18.7661 2.00000 62 -18.7414 2.00000 63 -13.4307 2.00000 64 -13.4292 2.00000 65 -12.8718 2.00000 66 -12.8663 2.00000 67 -12.8032 2.00000 68 -12.8003 2.00000 69 -12.7287 2.00000 70 -12.7263 2.00000 71 -11.5000 2.00000 72 -11.4998 2.00000 73 -11.4936 2.00000 74 -11.4913 2.00000 75 -11.4607 2.00000 76 -11.4607 2.00000 77 -11.1839 2.00000 78 -11.1791 2.00000 79 -11.1597 2.00000 80 -11.1544 2.00000 81 -11.1525 2.00000 82 -11.1496 2.00000 83 -11.1286 2.00000 84 -11.1235 2.00000 85 -11.0979 2.00000 86 -11.0940 2.00000 87 -11.0679 2.00000 88 -11.0640 2.00000 89 -11.0451 2.00000 90 -11.0407 2.00000 91 -11.0383 2.00000 92 -11.0383 2.00000 93 -11.0286 2.00000 94 -11.0267 2.00000 95 -9.4818 2.00000 96 -9.3060 2.00000 97 -9.2754 2.00000 98 -9.0998 2.00000 99 -9.0688 2.00000 100 -8.8274 2.00000 101 -8.8196 2.00000 102 -8.6713 2.00000 103 -8.0786 2.00000 104 -7.9215 2.00000 105 -7.8578 2.00000 106 -7.7027 2.00000 107 -7.6988 2.00000 108 -7.6656 2.00000 109 -7.6436 2.00000 110 -7.6101 2.00000 111 -7.5865 2.00000 112 -7.5174 2.00000 113 -7.4773 2.00000 114 -7.4512 2.00000 115 -7.4363 2.00000 116 -7.4301 2.00000 117 -7.3991 2.00000 118 -7.3374 2.00000 119 -7.3252 2.00000 120 -7.2953 2.00000 121 -7.2461 2.00000 122 -7.1785 2.00000 123 -7.1657 2.00000 124 -7.0585 2.00000 125 -7.0247 2.00000 126 -6.9638 2.00000 127 -6.9581 2.00000 128 -6.8558 2.00000 129 -6.7896 2.00000 130 -6.7403 2.00000 131 -6.6498 2.00000 132 -6.6478 2.00000 133 -6.6357 2.00000 134 -6.5953 2.00000 135 -6.5635 2.00000 136 -6.5210 2.00000 137 -6.3767 2.00000 138 -6.3694 2.00000 139 -6.3411 2.00000 140 -6.2405 2.00000 141 -6.2152 2.00000 142 -6.2021 2.00000 143 -6.0930 2.00000 144 -6.0828 2.00000 145 -5.9404 2.00000 146 -5.9397 2.00000 147 -5.7503 2.00000 148 -5.7076 2.00000 149 -5.3504 2.00000 150 -5.3143 2.00000 151 -5.1710 2.00000 152 -5.1469 2.00000 153 -4.9442 2.00000 154 -4.8629 2.00000 155 -4.8595 2.00000 156 -4.8533 2.00000 157 -4.7773 2.00000 158 -4.6825 2.00000 159 -4.6217 2.00000 160 -4.5898 2.00000 161 -4.5798 2.00000 162 -4.5209 2.00000 163 -4.4457 2.00000 164 -4.4248 2.00000 165 -4.3366 2.00000 166 -4.3010 2.00000 167 -4.1398 2.00000 168 -4.1267 2.00000 169 -3.8212 2.00000 170 -3.7506 2.00000 171 -3.7369 2.00000 172 -3.7013 2.00000 173 -3.6509 2.00000 174 -3.6094 2.00000 175 -3.5381 2.00000 176 -3.4996 2.00000 177 -3.4754 2.00000 178 -3.4524 2.00000 179 -3.4212 2.00000 180 -3.3604 2.00000 181 -3.2775 2.00000 182 -3.2642 2.00000 183 -3.2490 2.00000 184 -3.2343 2.00000 185 -3.2107 2.00000 186 -3.1875 2.00000 187 -3.1822 2.00000 188 -3.1440 2.00000 189 -3.1345 2.00000 190 -3.1020 2.00000 191 -3.0666 2.00000 192 -2.9962 2.00000 193 -2.9823 2.00000 194 -2.9731 2.00000 195 -2.9112 2.00000 196 -2.8631 2.00000 197 -2.8317 2.00000 198 -2.8303 2.00000 199 -2.8215 2.00000 200 -2.7573 2.00000 201 -2.7451 2.00000 202 -2.6881 2.00000 203 -2.5847 2.00000 204 -2.5731 2.00000 205 -2.5604 2.00000 206 -2.5304 2.00000 207 -2.5243 2.00000 208 -2.5030 2.00000 209 -2.4044 2.00000 210 -2.3841 2.00000 211 -2.3252 2.00000 212 -2.2876 2.00000 213 -2.2715 2.00000 214 -2.2431 2.00000 215 -2.2277 2.00000 216 -2.2204 2.00000 217 -2.1568 2.00000 218 -2.1244 2.00000 219 -2.0811 2.00000 220 -2.0097 2.00000 221 -1.9620 2.00000 222 -1.9506 2.00000 223 -1.9046 2.00000 224 -1.7704 2.00000 225 -1.7703 2.00000 226 -1.7505 2.00000 227 -1.7384 2.00000 228 -1.6992 2.00000 229 -1.5877 2.00000 230 -1.5762 2.00000 231 -1.5484 2.00000 232 -1.5379 2.00000 233 -1.5037 2.00000 234 -1.4915 2.00000 235 -1.4075 2.00000 236 -1.3849 2.00000 237 -1.3306 2.00000 238 -1.2763 2.00000 239 -1.2567 2.00000 240 -1.2336 2.00000 241 -1.2110 2.00000 242 -1.1940 2.00000 243 -1.1936 2.00000 244 -1.1862 2.00000 245 -1.1419 2.00000 246 -1.0949 2.00000 247 -1.0879 2.00000 248 -1.0624 2.00000 249 -1.0591 2.00000 250 -1.0449 2.00000 251 -1.0381 2.00000 252 -0.9733 2.00000 253 -0.9672 2.00000 254 -0.9605 2.00000 255 -0.9497 2.00000 256 -0.9203 2.00000 257 -0.9095 2.00000 258 -0.8840 2.00000 259 -0.8791 2.00000 260 -0.8683 2.00000 261 -0.8531 2.00000 262 -0.8502 2.00000 263 -0.8348 2.00000 264 -0.8253 2.00000 265 -0.8134 2.00000 266 -0.8092 2.00000 267 -0.7450 2.00000 268 -0.7359 2.00000 269 -0.7118 2.00000 270 -0.7099 2.00000 271 -0.6663 2.00000 272 -0.6515 2.00000 273 -0.6482 2.00000 274 -0.6406 2.00000 275 -0.5731 2.00000 276 -0.5559 2.00000 277 -0.5439 2.00000 278 -0.5436 2.00000 279 -0.3611 2.00000 280 -0.3477 2.00000 281 4.6580 0.00000 282 5.7885 0.00000 283 6.0104 0.00000 284 6.2917 0.00000 285 6.4106 0.00000 286 6.5989 0.00000 287 6.6361 0.00000 288 6.7272 0.00000 289 6.8758 0.00000 290 6.9314 0.00000 291 7.0744 0.00000 292 7.1450 0.00000 293 7.1451 0.00000 294 7.2218 0.00000 295 7.3181 0.00000 296 7.3278 0.00000 297 7.3780 0.00000 298 7.4275 0.00000 299 7.6058 0.00000 300 7.6592 0.00000 301 7.6697 0.00000 302 7.6966 0.00000 303 7.7741 0.00000 304 7.7798 0.00000 305 7.7814 0.00000 306 7.8108 0.00000 307 7.8383 0.00000 308 7.9136 0.00000 309 7.9395 0.00000 310 8.0015 0.00000 311 8.0114 0.00000 312 8.0376 0.00000 313 8.0491 0.00000 314 8.0962 0.00000 315 8.1421 0.00000 316 8.1564 0.00000 317 8.1585 0.00000 318 8.1752 0.00000 319 8.2146 0.00000 320 8.2742 0.00000 321 8.2746 0.00000 322 8.2787 0.00000 323 8.3329 0.00000 324 8.4300 0.00000 325 8.4305 0.00000 326 8.4372 0.00000 327 8.4852 0.00000 328 8.4981 0.00000 329 8.5295 0.00000 330 8.6176 0.00000 331 8.6674 0.00000 332 8.6693 0.00000 333 8.6872 0.00000 334 8.6969 0.00000 335 8.7404 0.00000 336 8.7669 0.00000 337 8.7988 0.00000 338 8.7997 0.00000 339 8.9263 0.00000 340 8.9293 0.00000 341 8.9309 0.00000 342 8.9606 0.00000 343 8.9961 0.00000 344 9.0054 0.00000 345 9.0321 0.00000 346 9.0479 0.00000 347 9.1220 0.00000 348 9.1585 0.00000 349 9.1786 0.00000 350 9.2086 0.00000 351 9.2451 0.00000 352 9.2610 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9869 2.00000 2 -27.9869 2.00000 3 -27.6462 2.00000 4 -27.6461 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5416 2.00000 9 -23.4726 2.00000 10 -23.4647 2.00000 11 -23.4054 2.00000 12 -23.4005 2.00000 13 -23.1141 2.00000 14 -23.1075 2.00000 15 -23.0528 2.00000 16 -23.0492 2.00000 17 -20.0078 2.00000 18 -19.9753 2.00000 19 -19.9425 2.00000 20 -19.9054 2.00000 21 -19.7744 2.00000 22 -19.7538 2.00000 23 -19.7336 2.00000 24 -19.7311 2.00000 25 -19.6877 2.00000 26 -19.6599 2.00000 27 -19.6313 2.00000 28 -19.6307 2.00000 29 -19.5527 2.00000 30 -19.5472 2.00000 31 -19.5419 2.00000 32 -19.5315 2.00000 33 -19.5255 2.00000 34 -19.5015 2.00000 35 -19.4859 2.00000 36 -19.4850 2.00000 37 -19.3039 2.00000 38 -19.2779 2.00000 39 -19.2324 2.00000 40 -19.2239 2.00000 41 -19.2163 2.00000 42 -19.2080 2.00000 43 -19.1841 2.00000 44 -19.1783 2.00000 45 -19.1732 2.00000 46 -19.1727 2.00000 47 -19.1139 2.00000 48 -19.1091 2.00000 49 -19.0825 2.00000 50 -19.0600 2.00000 51 -18.9567 2.00000 52 -18.9228 2.00000 53 -18.9186 2.00000 54 -18.9149 2.00000 55 -18.8759 2.00000 56 -18.8601 2.00000 57 -18.8587 2.00000 58 -18.8573 2.00000 59 -18.8228 2.00000 60 -18.8019 2.00000 61 -18.7662 2.00000 62 -18.7415 2.00000 63 -13.4300 2.00000 64 -13.4300 2.00000 65 -12.8694 2.00000 66 -12.8688 2.00000 67 -12.8021 2.00000 68 -12.8015 2.00000 69 -12.7276 2.00000 70 -12.7271 2.00000 71 -11.5002 2.00000 72 -11.4998 2.00000 73 -11.4928 2.00000 74 -11.4920 2.00000 75 -11.4608 2.00000 76 -11.4606 2.00000 77 -11.1818 2.00000 78 -11.1816 2.00000 79 -11.1596 2.00000 80 -11.1594 2.00000 81 -11.1482 2.00000 82 -11.1480 2.00000 83 -11.1271 2.00000 84 -11.1269 2.00000 85 -11.0956 2.00000 86 -11.0955 2.00000 87 -11.0659 2.00000 88 -11.0659 2.00000 89 -11.0433 2.00000 90 -11.0429 2.00000 91 -11.0385 2.00000 92 -11.0383 2.00000 93 -11.0276 2.00000 94 -11.0276 2.00000 95 -9.4725 2.00000 96 -9.3291 2.00000 97 -9.2612 2.00000 98 -9.1318 2.00000 99 -9.0119 2.00000 100 -8.8799 2.00000 101 -8.7903 2.00000 102 -8.6751 2.00000 103 -8.0656 2.00000 104 -7.9461 2.00000 105 -7.8597 2.00000 106 -7.7014 2.00000 107 -7.6848 2.00000 108 -7.6629 2.00000 109 -7.6366 2.00000 110 -7.6304 2.00000 111 -7.5562 2.00000 112 -7.5448 2.00000 113 -7.4760 2.00000 114 -7.4352 2.00000 115 -7.4260 2.00000 116 -7.4224 2.00000 117 -7.3775 2.00000 118 -7.3706 2.00000 119 -7.3142 2.00000 120 -7.3048 2.00000 121 -7.2340 2.00000 122 -7.1824 2.00000 123 -7.1500 2.00000 124 -7.0809 2.00000 125 -7.0143 2.00000 126 -6.9956 2.00000 127 -6.9647 2.00000 128 -6.9239 2.00000 129 -6.7405 2.00000 130 -6.7116 2.00000 131 -6.6819 2.00000 132 -6.6458 2.00000 133 -6.6096 2.00000 134 -6.5709 2.00000 135 -6.5568 2.00000 136 -6.5201 2.00000 137 -6.4233 2.00000 138 -6.3513 2.00000 139 -6.3415 2.00000 140 -6.2341 2.00000 141 -6.2260 2.00000 142 -6.2029 2.00000 143 -6.0876 2.00000 144 -6.0854 2.00000 145 -5.9478 2.00000 146 -5.9304 2.00000 147 -5.7407 2.00000 148 -5.7173 2.00000 149 -5.3401 2.00000 150 -5.3213 2.00000 151 -5.1928 2.00000 152 -5.1428 2.00000 153 -4.9141 2.00000 154 -4.8983 2.00000 155 -4.8533 2.00000 156 -4.7965 2.00000 157 -4.7681 2.00000 158 -4.7291 2.00000 159 -4.6055 2.00000 160 -4.5880 2.00000 161 -4.5636 2.00000 162 -4.5451 2.00000 163 -4.4397 2.00000 164 -4.4297 2.00000 165 -4.3284 2.00000 166 -4.3266 2.00000 167 -4.1486 2.00000 168 -4.1217 2.00000 169 -3.8316 2.00000 170 -3.7655 2.00000 171 -3.7162 2.00000 172 -3.6978 2.00000 173 -3.6415 2.00000 174 -3.6136 2.00000 175 -3.5600 2.00000 176 -3.5187 2.00000 177 -3.4651 2.00000 178 -3.4560 2.00000 179 -3.4109 2.00000 180 -3.3821 2.00000 181 -3.2706 2.00000 182 -3.2541 2.00000 183 -3.2334 2.00000 184 -3.2274 2.00000 185 -3.1925 2.00000 186 -3.1777 2.00000 187 -3.1716 2.00000 188 -3.1704 2.00000 189 -3.1330 2.00000 190 -3.1028 2.00000 191 -3.0697 2.00000 192 -2.9903 2.00000 193 -2.9834 2.00000 194 -2.9536 2.00000 195 -2.9251 2.00000 196 -2.8909 2.00000 197 -2.8721 2.00000 198 -2.8269 2.00000 199 -2.7981 2.00000 200 -2.7384 2.00000 201 -2.7132 2.00000 202 -2.7017 2.00000 203 -2.5777 2.00000 204 -2.5652 2.00000 205 -2.5513 2.00000 206 -2.5375 2.00000 207 -2.5243 2.00000 208 -2.5084 2.00000 209 -2.4158 2.00000 210 -2.3797 2.00000 211 -2.3098 2.00000 212 -2.3078 2.00000 213 -2.2566 2.00000 214 -2.2488 2.00000 215 -2.2164 2.00000 216 -2.2075 2.00000 217 -2.1652 2.00000 218 -2.1296 2.00000 219 -2.1153 2.00000 220 -1.9962 2.00000 221 -1.9726 2.00000 222 -1.9440 2.00000 223 -1.8941 2.00000 224 -1.7803 2.00000 225 -1.7770 2.00000 226 -1.7487 2.00000 227 -1.7266 2.00000 228 -1.7166 2.00000 229 -1.5827 2.00000 230 -1.5804 2.00000 231 -1.5359 2.00000 232 -1.5315 2.00000 233 -1.5139 2.00000 234 -1.4605 2.00000 235 -1.4071 2.00000 236 -1.3995 2.00000 237 -1.3314 2.00000 238 -1.2736 2.00000 239 -1.2717 2.00000 240 -1.2247 2.00000 241 -1.2211 2.00000 242 -1.1946 2.00000 243 -1.1850 2.00000 244 -1.1681 2.00000 245 -1.1356 2.00000 246 -1.1125 2.00000 247 -1.0989 2.00000 248 -1.0870 2.00000 249 -1.0516 2.00000 250 -1.0238 2.00000 251 -1.0192 2.00000 252 -1.0073 2.00000 253 -0.9814 2.00000 254 -0.9641 2.00000 255 -0.9337 2.00000 256 -0.9252 2.00000 257 -0.9218 2.00000 258 -0.8947 2.00000 259 -0.8882 2.00000 260 -0.8629 2.00000 261 -0.8589 2.00000 262 -0.8253 2.00000 263 -0.8183 2.00000 264 -0.8019 2.00000 265 -0.7933 2.00000 266 -0.7796 2.00000 267 -0.7721 2.00000 268 -0.7468 2.00000 269 -0.7222 2.00000 270 -0.7222 2.00000 271 -0.6858 2.00000 272 -0.6566 2.00000 273 -0.6552 2.00000 274 -0.6319 2.00000 275 -0.5777 2.00000 276 -0.5658 2.00000 277 -0.5610 2.00000 278 -0.4904 2.00000 279 -0.3696 2.00000 280 -0.3589 2.00000 281 5.0053 0.00000 282 5.1864 0.00000 283 6.1076 0.00000 284 6.1958 0.00000 285 6.4255 0.00000 286 6.6125 0.00000 287 6.6530 0.00000 288 6.7849 0.00000 289 6.9250 0.00000 290 7.0317 0.00000 291 7.1131 0.00000 292 7.2062 0.00000 293 7.2844 0.00000 294 7.3052 0.00000 295 7.3191 0.00000 296 7.3680 0.00000 297 7.3904 0.00000 298 7.5020 0.00000 299 7.5631 0.00000 300 7.5676 0.00000 301 7.6341 0.00000 302 7.6391 0.00000 303 7.7181 0.00000 304 7.7686 0.00000 305 7.7822 0.00000 306 7.7986 0.00000 307 7.8866 0.00000 308 7.9139 0.00000 309 7.9187 0.00000 310 7.9604 0.00000 311 7.9620 0.00000 312 8.0053 0.00000 313 8.0448 0.00000 314 8.0533 0.00000 315 8.0842 0.00000 316 8.1025 0.00000 317 8.1499 0.00000 318 8.2019 0.00000 319 8.2210 0.00000 320 8.2480 0.00000 321 8.3118 0.00000 322 8.3253 0.00000 323 8.3588 0.00000 324 8.4038 0.00000 325 8.4438 0.00000 326 8.4620 0.00000 327 8.4907 0.00000 328 8.4954 0.00000 329 8.5346 0.00000 330 8.5470 0.00000 331 8.5754 0.00000 332 8.6484 0.00000 333 8.6525 0.00000 334 8.7101 0.00000 335 8.7253 0.00000 336 8.7943 0.00000 337 8.8020 0.00000 338 8.8482 0.00000 339 8.8662 0.00000 340 8.9423 0.00000 341 8.9506 0.00000 342 8.9846 0.00000 343 8.9889 0.00000 344 9.0207 0.00000 345 9.0223 0.00000 346 9.0397 0.00000 347 9.1378 0.00000 348 9.1835 0.00000 349 9.1963 0.00000 350 9.2058 0.00000 351 9.2375 0.00000 352 9.2485 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9869 2.00000 2 -27.9869 2.00000 3 -27.6462 2.00000 4 -27.6461 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5415 2.00000 9 -23.4718 2.00000 10 -23.4655 2.00000 11 -23.4063 2.00000 12 -23.3997 2.00000 13 -23.1146 2.00000 14 -23.1069 2.00000 15 -23.0523 2.00000 16 -23.0498 2.00000 17 -20.0084 2.00000 18 -19.9746 2.00000 19 -19.9427 2.00000 20 -19.9051 2.00000 21 -19.7719 2.00000 22 -19.7540 2.00000 23 -19.7349 2.00000 24 -19.7325 2.00000 25 -19.6881 2.00000 26 -19.6585 2.00000 27 -19.6333 2.00000 28 -19.6312 2.00000 29 -19.5505 2.00000 30 -19.5484 2.00000 31 -19.5465 2.00000 32 -19.5292 2.00000 33 -19.5220 2.00000 34 -19.5040 2.00000 35 -19.4860 2.00000 36 -19.4840 2.00000 37 -19.2999 2.00000 38 -19.2803 2.00000 39 -19.2383 2.00000 40 -19.2195 2.00000 41 -19.2185 2.00000 42 -19.2090 2.00000 43 -19.1861 2.00000 44 -19.1745 2.00000 45 -19.1745 2.00000 46 -19.1724 2.00000 47 -19.1134 2.00000 48 -19.1050 2.00000 49 -19.0781 2.00000 50 -19.0670 2.00000 51 -18.9570 2.00000 52 -18.9220 2.00000 53 -18.9189 2.00000 54 -18.9157 2.00000 55 -18.8766 2.00000 56 -18.8594 2.00000 57 -18.8585 2.00000 58 -18.8571 2.00000 59 -18.8228 2.00000 60 -18.8018 2.00000 61 -18.7664 2.00000 62 -18.7416 2.00000 63 -13.4307 2.00000 64 -13.4292 2.00000 65 -12.8715 2.00000 66 -12.8668 2.00000 67 -12.8026 2.00000 68 -12.8007 2.00000 69 -12.7290 2.00000 70 -12.7257 2.00000 71 -11.5006 2.00000 72 -11.4996 2.00000 73 -11.4927 2.00000 74 -11.4921 2.00000 75 -11.4608 2.00000 76 -11.4606 2.00000 77 -11.1836 2.00000 78 -11.1793 2.00000 79 -11.1593 2.00000 80 -11.1554 2.00000 81 -11.1533 2.00000 82 -11.1490 2.00000 83 -11.1294 2.00000 84 -11.1229 2.00000 85 -11.0975 2.00000 86 -11.0950 2.00000 87 -11.0682 2.00000 88 -11.0637 2.00000 89 -11.0455 2.00000 90 -11.0401 2.00000 91 -11.0391 2.00000 92 -11.0379 2.00000 93 -11.0286 2.00000 94 -11.0268 2.00000 95 -9.4818 2.00000 96 -9.2996 2.00000 97 -9.2657 2.00000 98 -9.1163 2.00000 99 -9.0410 2.00000 100 -8.8657 2.00000 101 -8.8551 2.00000 102 -8.6199 2.00000 103 -8.0703 2.00000 104 -7.9358 2.00000 105 -7.8650 2.00000 106 -7.7155 2.00000 107 -7.6974 2.00000 108 -7.6596 2.00000 109 -7.6383 2.00000 110 -7.6115 2.00000 111 -7.6081 2.00000 112 -7.4857 2.00000 113 -7.4541 2.00000 114 -7.4470 2.00000 115 -7.4353 2.00000 116 -7.4192 2.00000 117 -7.3889 2.00000 118 -7.3471 2.00000 119 -7.3076 2.00000 120 -7.2940 2.00000 121 -7.2318 2.00000 122 -7.2129 2.00000 123 -7.1905 2.00000 124 -7.0829 2.00000 125 -7.0173 2.00000 126 -6.9656 2.00000 127 -6.9550 2.00000 128 -6.8853 2.00000 129 -6.8172 2.00000 130 -6.7478 2.00000 131 -6.6394 2.00000 132 -6.6286 2.00000 133 -6.6079 2.00000 134 -6.5647 2.00000 135 -6.5365 2.00000 136 -6.5331 2.00000 137 -6.4222 2.00000 138 -6.3639 2.00000 139 -6.3492 2.00000 140 -6.2303 2.00000 141 -6.2237 2.00000 142 -6.1956 2.00000 143 -6.0972 2.00000 144 -6.0791 2.00000 145 -5.9580 2.00000 146 -5.9178 2.00000 147 -5.7315 2.00000 148 -5.7272 2.00000 149 -5.3698 2.00000 150 -5.2731 2.00000 151 -5.2144 2.00000 152 -5.1394 2.00000 153 -4.9408 2.00000 154 -4.8995 2.00000 155 -4.8124 2.00000 156 -4.7910 2.00000 157 -4.7870 2.00000 158 -4.6841 2.00000 159 -4.6583 2.00000 160 -4.5766 2.00000 161 -4.5480 2.00000 162 -4.5382 2.00000 163 -4.5092 2.00000 164 -4.3719 2.00000 165 -4.3429 2.00000 166 -4.3329 2.00000 167 -4.1538 2.00000 168 -4.1167 2.00000 169 -3.8467 2.00000 170 -3.7412 2.00000 171 -3.7372 2.00000 172 -3.6916 2.00000 173 -3.6411 2.00000 174 -3.6346 2.00000 175 -3.5200 2.00000 176 -3.5082 2.00000 177 -3.4977 2.00000 178 -3.4241 2.00000 179 -3.4085 2.00000 180 -3.4055 2.00000 181 -3.2946 2.00000 182 -3.2710 2.00000 183 -3.2347 2.00000 184 -3.2203 2.00000 185 -3.1995 2.00000 186 -3.1762 2.00000 187 -3.1649 2.00000 188 -3.1561 2.00000 189 -3.1062 2.00000 190 -3.0998 2.00000 191 -3.0773 2.00000 192 -3.0153 2.00000 193 -2.9999 2.00000 194 -2.9391 2.00000 195 -2.9124 2.00000 196 -2.8832 2.00000 197 -2.8598 2.00000 198 -2.8148 2.00000 199 -2.7886 2.00000 200 -2.7326 2.00000 201 -2.7321 2.00000 202 -2.6812 2.00000 203 -2.5846 2.00000 204 -2.5749 2.00000 205 -2.5587 2.00000 206 -2.5438 2.00000 207 -2.5274 2.00000 208 -2.4911 2.00000 209 -2.4276 2.00000 210 -2.3781 2.00000 211 -2.3299 2.00000 212 -2.2730 2.00000 213 -2.2663 2.00000 214 -2.2559 2.00000 215 -2.2057 2.00000 216 -2.2024 2.00000 217 -2.1979 2.00000 218 -2.1076 2.00000 219 -2.0722 2.00000 220 -2.0238 2.00000 221 -1.9575 2.00000 222 -1.9540 2.00000 223 -1.9075 2.00000 224 -1.7920 2.00000 225 -1.7686 2.00000 226 -1.7646 2.00000 227 -1.7479 2.00000 228 -1.7019 2.00000 229 -1.5888 2.00000 230 -1.5652 2.00000 231 -1.5396 2.00000 232 -1.5196 2.00000 233 -1.5196 2.00000 234 -1.4548 2.00000 235 -1.4055 2.00000 236 -1.3942 2.00000 237 -1.3439 2.00000 238 -1.2710 2.00000 239 -1.2628 2.00000 240 -1.2571 2.00000 241 -1.2332 2.00000 242 -1.1974 2.00000 243 -1.1762 2.00000 244 -1.1719 2.00000 245 -1.1354 2.00000 246 -1.1155 2.00000 247 -1.0740 2.00000 248 -1.0688 2.00000 249 -1.0606 2.00000 250 -1.0393 2.00000 251 -1.0163 2.00000 252 -1.0024 2.00000 253 -0.9626 2.00000 254 -0.9587 2.00000 255 -0.9527 2.00000 256 -0.9096 2.00000 257 -0.9081 2.00000 258 -0.8913 2.00000 259 -0.8890 2.00000 260 -0.8852 2.00000 261 -0.8767 2.00000 262 -0.8419 2.00000 263 -0.8330 2.00000 264 -0.8074 2.00000 265 -0.7843 2.00000 266 -0.7769 2.00000 267 -0.7731 2.00000 268 -0.7187 2.00000 269 -0.7172 2.00000 270 -0.7013 2.00000 271 -0.6828 2.00000 272 -0.6816 2.00000 273 -0.6568 2.00000 274 -0.6319 2.00000 275 -0.5886 2.00000 276 -0.5653 2.00000 277 -0.5614 2.00000 278 -0.4953 2.00000 279 -0.3662 2.00000 280 -0.3513 2.00000 281 5.1858 0.00000 282 5.4041 0.00000 283 5.4553 0.00000 284 5.9851 0.00000 285 6.5550 0.00000 286 6.6604 0.00000 287 6.8789 0.00000 288 6.9411 0.00000 289 6.9632 0.00000 290 7.0989 0.00000 291 7.1205 0.00000 292 7.1477 0.00000 293 7.2856 0.00000 294 7.3556 0.00000 295 7.3786 0.00000 296 7.3808 0.00000 297 7.4068 0.00000 298 7.4484 0.00000 299 7.4534 0.00000 300 7.5435 0.00000 301 7.5822 0.00000 302 7.7414 0.00000 303 7.7456 0.00000 304 7.7650 0.00000 305 7.8008 0.00000 306 7.8423 0.00000 307 7.8502 0.00000 308 7.9111 0.00000 309 7.9142 0.00000 310 7.9417 0.00000 311 7.9818 0.00000 312 7.9917 0.00000 313 8.0358 0.00000 314 8.0540 0.00000 315 8.0767 0.00000 316 8.0867 0.00000 317 8.1432 0.00000 318 8.1459 0.00000 319 8.1822 0.00000 320 8.2477 0.00000 321 8.2513 0.00000 322 8.2676 0.00000 323 8.4054 0.00000 324 8.4056 0.00000 325 8.4376 0.00000 326 8.4590 0.00000 327 8.4965 0.00000 328 8.5110 0.00000 329 8.5728 0.00000 330 8.5865 0.00000 331 8.6322 0.00000 332 8.6972 0.00000 333 8.6983 0.00000 334 8.7410 0.00000 335 8.7446 0.00000 336 8.7748 0.00000 337 8.7910 0.00000 338 8.8036 0.00000 339 8.8249 0.00000 340 8.8411 0.00000 341 8.9050 0.00000 342 8.9114 0.00000 343 8.9283 0.00000 344 9.0281 0.00000 345 9.0585 0.00000 346 9.0603 0.00000 347 9.0664 0.00000 348 9.1008 0.00000 349 9.1399 0.00000 350 9.1943 0.00000 351 9.2421 0.00000 352 9.2479 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9869 2.00000 2 -27.9869 2.00000 3 -27.6462 2.00000 4 -27.6461 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5415 2.00000 9 -23.4730 2.00000 10 -23.4636 2.00000 11 -23.4044 2.00000 12 -23.4012 2.00000 13 -23.1138 2.00000 14 -23.1083 2.00000 15 -23.0535 2.00000 16 -23.0487 2.00000 17 -20.0160 2.00000 18 -19.9848 2.00000 19 -19.9358 2.00000 20 -19.8947 2.00000 21 -19.7708 2.00000 22 -19.7623 2.00000 23 -19.7287 2.00000 24 -19.7279 2.00000 25 -19.6811 2.00000 26 -19.6664 2.00000 27 -19.6307 2.00000 28 -19.6277 2.00000 29 -19.5562 2.00000 30 -19.5499 2.00000 31 -19.5445 2.00000 32 -19.5437 2.00000 33 -19.5243 2.00000 34 -19.4903 2.00000 35 -19.4836 2.00000 36 -19.4801 2.00000 37 -19.3029 2.00000 38 -19.2743 2.00000 39 -19.2287 2.00000 40 -19.2277 2.00000 41 -19.2132 2.00000 42 -19.2066 2.00000 43 -19.1839 2.00000 44 -19.1819 2.00000 45 -19.1722 2.00000 46 -19.1629 2.00000 47 -19.1152 2.00000 48 -19.1046 2.00000 49 -19.0976 2.00000 50 -19.0592 2.00000 51 -18.9560 2.00000 52 -18.9253 2.00000 53 -18.9190 2.00000 54 -18.9173 2.00000 55 -18.8755 2.00000 56 -18.8618 2.00000 57 -18.8611 2.00000 58 -18.8587 2.00000 59 -18.8221 2.00000 60 -18.8009 2.00000 61 -18.7661 2.00000 62 -18.7414 2.00000 63 -13.4331 2.00000 64 -13.4326 2.00000 65 -12.8738 2.00000 66 -12.8688 2.00000 67 -12.7933 2.00000 68 -12.7924 2.00000 69 -12.7293 2.00000 70 -12.7250 2.00000 71 -11.5010 2.00000 72 -11.5004 2.00000 73 -11.4936 2.00000 74 -11.4917 2.00000 75 -11.4642 2.00000 76 -11.4637 2.00000 77 -11.1841 2.00000 78 -11.1794 2.00000 79 -11.1602 2.00000 80 -11.1548 2.00000 81 -11.1522 2.00000 82 -11.1495 2.00000 83 -11.1303 2.00000 84 -11.1242 2.00000 85 -11.0978 2.00000 86 -11.0938 2.00000 87 -11.0681 2.00000 88 -11.0637 2.00000 89 -11.0442 2.00000 90 -11.0409 2.00000 91 -11.0398 2.00000 92 -11.0384 2.00000 93 -11.0288 2.00000 94 -11.0263 2.00000 95 -9.4420 2.00000 96 -9.2509 2.00000 97 -9.2320 2.00000 98 -9.0994 2.00000 99 -9.0483 2.00000 100 -8.8966 2.00000 101 -8.8913 2.00000 102 -8.7323 2.00000 103 -8.0430 2.00000 104 -7.9724 2.00000 105 -7.9163 2.00000 106 -7.6956 2.00000 107 -7.6898 2.00000 108 -7.6812 2.00000 109 -7.6411 2.00000 110 -7.6058 2.00000 111 -7.5887 2.00000 112 -7.5032 2.00000 113 -7.4908 2.00000 114 -7.4468 2.00000 115 -7.4360 2.00000 116 -7.4151 2.00000 117 -7.3920 2.00000 118 -7.3333 2.00000 119 -7.3056 2.00000 120 -7.2801 2.00000 121 -7.2783 2.00000 122 -7.1826 2.00000 123 -7.1376 2.00000 124 -7.0836 2.00000 125 -7.0317 2.00000 126 -6.9274 2.00000 127 -6.9098 2.00000 128 -6.8971 2.00000 129 -6.7447 2.00000 130 -6.7231 2.00000 131 -6.6838 2.00000 132 -6.6474 2.00000 133 -6.5884 2.00000 134 -6.5846 2.00000 135 -6.5547 2.00000 136 -6.5114 2.00000 137 -6.3977 2.00000 138 -6.3436 2.00000 139 -6.2866 2.00000 140 -6.2765 2.00000 141 -6.2645 2.00000 142 -6.1592 2.00000 143 -6.1328 2.00000 144 -6.1306 2.00000 145 -5.9485 2.00000 146 -5.9291 2.00000 147 -5.7457 2.00000 148 -5.7043 2.00000 149 -5.3566 2.00000 150 -5.2853 2.00000 151 -5.1490 2.00000 152 -5.1276 2.00000 153 -4.9788 2.00000 154 -4.8826 2.00000 155 -4.8310 2.00000 156 -4.8222 2.00000 157 -4.7984 2.00000 158 -4.6673 2.00000 159 -4.6460 2.00000 160 -4.6069 2.00000 161 -4.5775 2.00000 162 -4.5564 2.00000 163 -4.4670 2.00000 164 -4.3665 2.00000 165 -4.3131 2.00000 166 -4.2760 2.00000 167 -4.2309 2.00000 168 -4.2042 2.00000 169 -3.8138 2.00000 170 -3.8024 2.00000 171 -3.7717 2.00000 172 -3.6568 2.00000 173 -3.6058 2.00000 174 -3.5737 2.00000 175 -3.5052 2.00000 176 -3.4615 2.00000 177 -3.4054 2.00000 178 -3.3599 2.00000 179 -3.3552 2.00000 180 -3.3112 2.00000 181 -3.3044 2.00000 182 -3.2656 2.00000 183 -3.2116 2.00000 184 -3.2059 2.00000 185 -3.1912 2.00000 186 -3.1872 2.00000 187 -3.1502 2.00000 188 -3.1484 2.00000 189 -3.1257 2.00000 190 -3.1143 2.00000 191 -3.0734 2.00000 192 -3.0500 2.00000 193 -3.0415 2.00000 194 -2.9739 2.00000 195 -2.9440 2.00000 196 -2.9186 2.00000 197 -2.8936 2.00000 198 -2.8691 2.00000 199 -2.8080 2.00000 200 -2.7754 2.00000 201 -2.7428 2.00000 202 -2.6659 2.00000 203 -2.6320 2.00000 204 -2.6138 2.00000 205 -2.6119 2.00000 206 -2.6017 2.00000 207 -2.5356 2.00000 208 -2.5225 2.00000 209 -2.3998 2.00000 210 -2.3864 2.00000 211 -2.3261 2.00000 212 -2.3074 2.00000 213 -2.2445 2.00000 214 -2.2399 2.00000 215 -2.2040 2.00000 216 -2.1859 2.00000 217 -2.1473 2.00000 218 -2.0287 2.00000 219 -2.0123 2.00000 220 -2.0040 2.00000 221 -1.9611 2.00000 222 -1.9443 2.00000 223 -1.8645 2.00000 224 -1.7817 2.00000 225 -1.7543 2.00000 226 -1.7521 2.00000 227 -1.7458 2.00000 228 -1.7387 2.00000 229 -1.5599 2.00000 230 -1.5556 2.00000 231 -1.5368 2.00000 232 -1.5340 2.00000 233 -1.5134 2.00000 234 -1.4791 2.00000 235 -1.4299 2.00000 236 -1.4078 2.00000 237 -1.3326 2.00000 238 -1.3013 2.00000 239 -1.2687 2.00000 240 -1.2332 2.00000 241 -1.2048 2.00000 242 -1.1918 2.00000 243 -1.1757 2.00000 244 -1.1717 2.00000 245 -1.1446 2.00000 246 -1.1112 2.00000 247 -1.0819 2.00000 248 -1.0680 2.00000 249 -1.0468 2.00000 250 -1.0345 2.00000 251 -1.0030 2.00000 252 -0.9898 2.00000 253 -0.9654 2.00000 254 -0.9499 2.00000 255 -0.9423 2.00000 256 -0.9274 2.00000 257 -0.9115 2.00000 258 -0.9098 2.00000 259 -0.8991 2.00000 260 -0.8902 2.00000 261 -0.8679 2.00000 262 -0.8597 2.00000 263 -0.8444 2.00000 264 -0.8299 2.00000 265 -0.8081 2.00000 266 -0.7951 2.00000 267 -0.7544 2.00000 268 -0.7530 2.00000 269 -0.7369 2.00000 270 -0.7223 2.00000 271 -0.7193 2.00000 272 -0.6607 2.00000 273 -0.6539 2.00000 274 -0.6464 2.00000 275 -0.5752 2.00000 276 -0.5722 2.00000 277 -0.5536 2.00000 278 -0.5377 2.00000 279 -0.3647 2.00000 280 -0.3396 2.00000 281 5.2256 0.00000 282 5.4701 0.00000 283 6.2268 0.00000 284 6.2339 0.00000 285 6.3524 0.00000 286 6.4513 0.00000 287 6.5755 0.00000 288 6.7843 0.00000 289 6.8043 0.00000 290 6.8789 0.00000 291 7.0293 0.00000 292 7.0690 0.00000 293 7.1231 0.00000 294 7.1478 0.00000 295 7.2799 0.00000 296 7.3303 0.00000 297 7.3312 0.00000 298 7.3535 0.00000 299 7.3740 0.00000 300 7.6153 0.00000 301 7.6198 0.00000 302 7.6352 0.00000 303 7.7305 0.00000 304 7.7686 0.00000 305 7.7810 0.00000 306 7.8272 0.00000 307 7.8773 0.00000 308 7.9345 0.00000 309 7.9597 0.00000 310 8.0444 0.00000 311 8.0453 0.00000 312 8.0666 0.00000 313 8.0751 0.00000 314 8.0888 0.00000 315 8.1242 0.00000 316 8.1897 0.00000 317 8.2239 0.00000 318 8.2454 0.00000 319 8.2456 0.00000 320 8.2906 0.00000 321 8.3411 0.00000 322 8.3961 0.00000 323 8.4067 0.00000 324 8.4163 0.00000 325 8.4914 0.00000 326 8.5169 0.00000 327 8.5456 0.00000 328 8.5573 0.00000 329 8.5586 0.00000 330 8.5809 0.00000 331 8.5970 0.00000 332 8.7490 0.00000 333 8.7606 0.00000 334 8.7678 0.00000 335 8.7921 0.00000 336 8.7966 0.00000 337 8.8264 0.00000 338 8.8801 0.00000 339 8.8867 0.00000 340 8.9050 0.00000 341 8.9132 0.00000 342 8.9319 0.00000 343 8.9883 0.00000 344 8.9884 0.00000 345 9.0835 0.00000 346 9.0931 0.00000 347 9.1029 0.00000 348 9.1153 0.00000 349 9.1310 0.00000 350 9.1314 0.00000 351 9.2332 0.00000 352 9.2815 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9869 2.00000 2 -27.9869 2.00000 3 -27.6462 2.00000 4 -27.6462 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5416 2.00000 9 -23.4723 2.00000 10 -23.4644 2.00000 11 -23.4053 2.00000 12 -23.4004 2.00000 13 -23.1144 2.00000 14 -23.1078 2.00000 15 -23.0530 2.00000 16 -23.0493 2.00000 17 -20.0158 2.00000 18 -19.9852 2.00000 19 -19.9358 2.00000 20 -19.8952 2.00000 21 -19.7683 2.00000 22 -19.7614 2.00000 23 -19.7310 2.00000 24 -19.7298 2.00000 25 -19.6794 2.00000 26 -19.6670 2.00000 27 -19.6309 2.00000 28 -19.6295 2.00000 29 -19.5573 2.00000 30 -19.5507 2.00000 31 -19.5445 2.00000 32 -19.5425 2.00000 33 -19.5230 2.00000 34 -19.4914 2.00000 35 -19.4871 2.00000 36 -19.4763 2.00000 37 -19.2994 2.00000 38 -19.2776 2.00000 39 -19.2324 2.00000 40 -19.2237 2.00000 41 -19.2150 2.00000 42 -19.2077 2.00000 43 -19.1852 2.00000 44 -19.1808 2.00000 45 -19.1717 2.00000 46 -19.1648 2.00000 47 -19.1097 2.00000 48 -19.1090 2.00000 49 -19.0896 2.00000 50 -19.0648 2.00000 51 -18.9574 2.00000 52 -18.9255 2.00000 53 -18.9182 2.00000 54 -18.9176 2.00000 55 -18.8761 2.00000 56 -18.8624 2.00000 57 -18.8606 2.00000 58 -18.8577 2.00000 59 -18.8222 2.00000 60 -18.8011 2.00000 61 -18.7661 2.00000 62 -18.7416 2.00000 63 -13.4330 2.00000 64 -13.4326 2.00000 65 -12.8716 2.00000 66 -12.8712 2.00000 67 -12.7932 2.00000 68 -12.7925 2.00000 69 -12.7271 2.00000 70 -12.7269 2.00000 71 -11.5010 2.00000 72 -11.5007 2.00000 73 -11.4930 2.00000 74 -11.4922 2.00000 75 -11.4641 2.00000 76 -11.4638 2.00000 77 -11.1820 2.00000 78 -11.1820 2.00000 79 -11.1597 2.00000 80 -11.1594 2.00000 81 -11.1482 2.00000 82 -11.1480 2.00000 83 -11.1284 2.00000 84 -11.1282 2.00000 85 -11.0955 2.00000 86 -11.0955 2.00000 87 -11.0659 2.00000 88 -11.0658 2.00000 89 -11.0427 2.00000 90 -11.0424 2.00000 91 -11.0394 2.00000 92 -11.0392 2.00000 93 -11.0275 2.00000 94 -11.0274 2.00000 95 -9.4424 2.00000 96 -9.2499 2.00000 97 -9.2298 2.00000 98 -9.0925 2.00000 99 -9.0508 2.00000 100 -8.9070 2.00000 101 -8.8921 2.00000 102 -8.7280 2.00000 103 -8.0415 2.00000 104 -7.9750 2.00000 105 -7.9143 2.00000 106 -7.7028 2.00000 107 -7.7006 2.00000 108 -7.6591 2.00000 109 -7.6425 2.00000 110 -7.6040 2.00000 111 -7.5669 2.00000 112 -7.5610 2.00000 113 -7.5075 2.00000 114 -7.4339 2.00000 115 -7.4149 2.00000 116 -7.3913 2.00000 117 -7.3728 2.00000 118 -7.3575 2.00000 119 -7.2975 2.00000 120 -7.2789 2.00000 121 -7.2681 2.00000 122 -7.1873 2.00000 123 -7.1508 2.00000 124 -7.0831 2.00000 125 -7.0497 2.00000 126 -6.9190 2.00000 127 -6.8980 2.00000 128 -6.8898 2.00000 129 -6.7634 2.00000 130 -6.7284 2.00000 131 -6.6889 2.00000 132 -6.6745 2.00000 133 -6.5813 2.00000 134 -6.5520 2.00000 135 -6.5481 2.00000 136 -6.5406 2.00000 137 -6.3800 2.00000 138 -6.3073 2.00000 139 -6.3018 2.00000 140 -6.2927 2.00000 141 -6.2607 2.00000 142 -6.1517 2.00000 143 -6.1467 2.00000 144 -6.1328 2.00000 145 -5.9431 2.00000 146 -5.9327 2.00000 147 -5.7336 2.00000 148 -5.7175 2.00000 149 -5.3324 2.00000 150 -5.2955 2.00000 151 -5.1552 2.00000 152 -5.1468 2.00000 153 -4.9335 2.00000 154 -4.9318 2.00000 155 -4.8329 2.00000 156 -4.8004 2.00000 157 -4.7591 2.00000 158 -4.7306 2.00000 159 -4.6121 2.00000 160 -4.5936 2.00000 161 -4.5909 2.00000 162 -4.5647 2.00000 163 -4.4297 2.00000 164 -4.4196 2.00000 165 -4.3118 2.00000 166 -4.2827 2.00000 167 -4.2359 2.00000 168 -4.1986 2.00000 169 -3.8196 2.00000 170 -3.8062 2.00000 171 -3.7637 2.00000 172 -3.6435 2.00000 173 -3.5945 2.00000 174 -3.5932 2.00000 175 -3.5158 2.00000 176 -3.4468 2.00000 177 -3.3865 2.00000 178 -3.3517 2.00000 179 -3.3495 2.00000 180 -3.3395 2.00000 181 -3.3210 2.00000 182 -3.2501 2.00000 183 -3.2291 2.00000 184 -3.2132 2.00000 185 -3.1946 2.00000 186 -3.1774 2.00000 187 -3.1647 2.00000 188 -3.1314 2.00000 189 -3.1152 2.00000 190 -3.1018 2.00000 191 -3.0724 2.00000 192 -3.0576 2.00000 193 -3.0398 2.00000 194 -2.9549 2.00000 195 -2.9392 2.00000 196 -2.9170 2.00000 197 -2.8787 2.00000 198 -2.8617 2.00000 199 -2.7856 2.00000 200 -2.7806 2.00000 201 -2.7417 2.00000 202 -2.7346 2.00000 203 -2.6355 2.00000 204 -2.6306 2.00000 205 -2.6064 2.00000 206 -2.5819 2.00000 207 -2.5382 2.00000 208 -2.5290 2.00000 209 -2.3924 2.00000 210 -2.3603 2.00000 211 -2.3234 2.00000 212 -2.3038 2.00000 213 -2.2572 2.00000 214 -2.2490 2.00000 215 -2.1886 2.00000 216 -2.1805 2.00000 217 -2.1618 2.00000 218 -2.0448 2.00000 219 -2.0406 2.00000 220 -1.9703 2.00000 221 -1.9535 2.00000 222 -1.9521 2.00000 223 -1.8712 2.00000 224 -1.7739 2.00000 225 -1.7697 2.00000 226 -1.7610 2.00000 227 -1.7519 2.00000 228 -1.7388 2.00000 229 -1.5646 2.00000 230 -1.5483 2.00000 231 -1.5411 2.00000 232 -1.5312 2.00000 233 -1.4890 2.00000 234 -1.4749 2.00000 235 -1.4344 2.00000 236 -1.3997 2.00000 237 -1.3355 2.00000 238 -1.3130 2.00000 239 -1.2660 2.00000 240 -1.2286 2.00000 241 -1.2082 2.00000 242 -1.1892 2.00000 243 -1.1801 2.00000 244 -1.1722 2.00000 245 -1.1287 2.00000 246 -1.1245 2.00000 247 -1.0972 2.00000 248 -1.0520 2.00000 249 -1.0515 2.00000 250 -1.0218 2.00000 251 -0.9989 2.00000 252 -0.9963 2.00000 253 -0.9840 2.00000 254 -0.9808 2.00000 255 -0.9496 2.00000 256 -0.9336 2.00000 257 -0.9065 2.00000 258 -0.8921 2.00000 259 -0.8919 2.00000 260 -0.8752 2.00000 261 -0.8587 2.00000 262 -0.8391 2.00000 263 -0.8202 2.00000 264 -0.8184 2.00000 265 -0.8030 2.00000 266 -0.7930 2.00000 267 -0.7905 2.00000 268 -0.7668 2.00000 269 -0.7263 2.00000 270 -0.7249 2.00000 271 -0.7099 2.00000 272 -0.6812 2.00000 273 -0.6550 2.00000 274 -0.6491 2.00000 275 -0.6035 2.00000 276 -0.5791 2.00000 277 -0.5650 2.00000 278 -0.4860 2.00000 279 -0.3654 2.00000 280 -0.3568 2.00000 281 5.3927 0.00000 282 5.7042 0.00000 283 5.8067 0.00000 284 5.8790 0.00000 285 6.4090 0.00000 286 6.4817 0.00000 287 6.6270 0.00000 288 6.7554 0.00000 289 6.7607 0.00000 290 6.9068 0.00000 291 7.0943 0.00000 292 7.1012 0.00000 293 7.1754 0.00000 294 7.2766 0.00000 295 7.3083 0.00000 296 7.3706 0.00000 297 7.3725 0.00000 298 7.4660 0.00000 299 7.5211 0.00000 300 7.5235 0.00000 301 7.5923 0.00000 302 7.6469 0.00000 303 7.6579 0.00000 304 7.7933 0.00000 305 7.8323 0.00000 306 7.8368 0.00000 307 7.8958 0.00000 308 7.9175 0.00000 309 7.9252 0.00000 310 7.9602 0.00000 311 8.0399 0.00000 312 8.0408 0.00000 313 8.0646 0.00000 314 8.1150 0.00000 315 8.1281 0.00000 316 8.1671 0.00000 317 8.2042 0.00000 318 8.2122 0.00000 319 8.2553 0.00000 320 8.2629 0.00000 321 8.3707 0.00000 322 8.3789 0.00000 323 8.4098 0.00000 324 8.4279 0.00000 325 8.4750 0.00000 326 8.4757 0.00000 327 8.5127 0.00000 328 8.5255 0.00000 329 8.5477 0.00000 330 8.5808 0.00000 331 8.6370 0.00000 332 8.6464 0.00000 333 8.6754 0.00000 334 8.7095 0.00000 335 8.7662 0.00000 336 8.8022 0.00000 337 8.8116 0.00000 338 8.8177 0.00000 339 8.8533 0.00000 340 8.9225 0.00000 341 8.9419 0.00000 342 8.9913 0.00000 343 9.0462 0.00000 344 9.0502 0.00000 345 9.0964 0.00000 346 9.1072 0.00000 347 9.1545 0.00000 348 9.1635 0.00000 349 9.1708 0.00000 350 9.1899 0.00000 351 9.1962 0.00000 352 9.2738 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9869 2.00000 2 -27.9869 2.00000 3 -27.6462 2.00000 4 -27.6461 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5415 2.00000 9 -23.4715 2.00000 10 -23.4652 2.00000 11 -23.4062 2.00000 12 -23.3995 2.00000 13 -23.1149 2.00000 14 -23.1072 2.00000 15 -23.0525 2.00000 16 -23.0499 2.00000 17 -20.0164 2.00000 18 -19.9845 2.00000 19 -19.9361 2.00000 20 -19.8946 2.00000 21 -19.7657 2.00000 22 -19.7621 2.00000 23 -19.7345 2.00000 24 -19.7301 2.00000 25 -19.6766 2.00000 26 -19.6674 2.00000 27 -19.6314 2.00000 28 -19.6303 2.00000 29 -19.5566 2.00000 30 -19.5517 2.00000 31 -19.5488 2.00000 32 -19.5373 2.00000 33 -19.5226 2.00000 34 -19.4949 2.00000 35 -19.4871 2.00000 36 -19.4737 2.00000 37 -19.2952 2.00000 38 -19.2799 2.00000 39 -19.2383 2.00000 40 -19.2185 2.00000 41 -19.2172 2.00000 42 -19.2084 2.00000 43 -19.1875 2.00000 44 -19.1765 2.00000 45 -19.1719 2.00000 46 -19.1677 2.00000 47 -19.1122 2.00000 48 -19.1004 2.00000 49 -19.0868 2.00000 50 -19.0703 2.00000 51 -18.9567 2.00000 52 -18.9254 2.00000 53 -18.9193 2.00000 54 -18.9181 2.00000 55 -18.8768 2.00000 56 -18.8630 2.00000 57 -18.8593 2.00000 58 -18.8570 2.00000 59 -18.8221 2.00000 60 -18.8012 2.00000 61 -18.7662 2.00000 62 -18.7418 2.00000 63 -13.4334 2.00000 64 -13.4322 2.00000 65 -12.8735 2.00000 66 -12.8692 2.00000 67 -12.7940 2.00000 68 -12.7914 2.00000 69 -12.7292 2.00000 70 -12.7248 2.00000 71 -11.5010 2.00000 72 -11.5008 2.00000 73 -11.4944 2.00000 74 -11.4909 2.00000 75 -11.4640 2.00000 76 -11.4639 2.00000 77 -11.1840 2.00000 78 -11.1795 2.00000 79 -11.1599 2.00000 80 -11.1556 2.00000 81 -11.1529 2.00000 82 -11.1489 2.00000 83 -11.1312 2.00000 84 -11.1235 2.00000 85 -11.0974 2.00000 86 -11.0948 2.00000 87 -11.0685 2.00000 88 -11.0632 2.00000 89 -11.0444 2.00000 90 -11.0405 2.00000 91 -11.0405 2.00000 92 -11.0381 2.00000 93 -11.0288 2.00000 94 -11.0261 2.00000 95 -9.4428 2.00000 96 -9.2479 2.00000 97 -9.2272 2.00000 98 -9.0836 2.00000 99 -9.0580 2.00000 100 -8.9085 2.00000 101 -8.9010 2.00000 102 -8.7231 2.00000 103 -8.0441 2.00000 104 -7.9719 2.00000 105 -7.9130 2.00000 106 -7.7194 2.00000 107 -7.6834 2.00000 108 -7.6734 2.00000 109 -7.6383 2.00000 110 -7.6061 2.00000 111 -7.5962 2.00000 112 -7.5080 2.00000 113 -7.4963 2.00000 114 -7.4393 2.00000 115 -7.4354 2.00000 116 -7.4000 2.00000 117 -7.3861 2.00000 118 -7.3159 2.00000 119 -7.2903 2.00000 120 -7.2894 2.00000 121 -7.2684 2.00000 122 -7.1766 2.00000 123 -7.1763 2.00000 124 -7.1016 2.00000 125 -7.0293 2.00000 126 -6.9090 2.00000 127 -6.8945 2.00000 128 -6.8816 2.00000 129 -6.7836 2.00000 130 -6.7520 2.00000 131 -6.6755 2.00000 132 -6.6327 2.00000 133 -6.6233 2.00000 134 -6.6187 2.00000 135 -6.5239 2.00000 136 -6.5013 2.00000 137 -6.3620 2.00000 138 -6.3079 2.00000 139 -6.3041 2.00000 140 -6.2917 2.00000 141 -6.2594 2.00000 142 -6.1777 2.00000 143 -6.1318 2.00000 144 -6.1281 2.00000 145 -5.9586 2.00000 146 -5.9130 2.00000 147 -5.7333 2.00000 148 -5.7250 2.00000 149 -5.3471 2.00000 150 -5.2385 2.00000 151 -5.1921 2.00000 152 -5.1429 2.00000 153 -4.9559 2.00000 154 -4.9245 2.00000 155 -4.8315 2.00000 156 -4.8113 2.00000 157 -4.7846 2.00000 158 -4.6639 2.00000 159 -4.6294 2.00000 160 -4.5895 2.00000 161 -4.5796 2.00000 162 -4.5714 2.00000 163 -4.4716 2.00000 164 -4.4055 2.00000 165 -4.3057 2.00000 166 -4.2908 2.00000 167 -4.2310 2.00000 168 -4.2046 2.00000 169 -3.8123 2.00000 170 -3.8060 2.00000 171 -3.7770 2.00000 172 -3.6381 2.00000 173 -3.6180 2.00000 174 -3.5717 2.00000 175 -3.4865 2.00000 176 -3.4377 2.00000 177 -3.3843 2.00000 178 -3.3747 2.00000 179 -3.3435 2.00000 180 -3.3337 2.00000 181 -3.3155 2.00000 182 -3.2758 2.00000 183 -3.2348 2.00000 184 -3.2102 2.00000 185 -3.1769 2.00000 186 -3.1669 2.00000 187 -3.1605 2.00000 188 -3.1226 2.00000 189 -3.1144 2.00000 190 -3.0978 2.00000 191 -3.0851 2.00000 192 -3.0514 2.00000 193 -3.0371 2.00000 194 -2.9835 2.00000 195 -2.9524 2.00000 196 -2.9421 2.00000 197 -2.8739 2.00000 198 -2.8310 2.00000 199 -2.7976 2.00000 200 -2.7681 2.00000 201 -2.7336 2.00000 202 -2.7212 2.00000 203 -2.6387 2.00000 204 -2.6304 2.00000 205 -2.6147 2.00000 206 -2.5687 2.00000 207 -2.5340 2.00000 208 -2.5205 2.00000 209 -2.4301 2.00000 210 -2.3475 2.00000 211 -2.3143 2.00000 212 -2.3005 2.00000 213 -2.2700 2.00000 214 -2.2441 2.00000 215 -2.1986 2.00000 216 -2.1698 2.00000 217 -2.1579 2.00000 218 -2.0578 2.00000 219 -2.0025 2.00000 220 -1.9938 2.00000 221 -1.9633 2.00000 222 -1.9620 2.00000 223 -1.8745 2.00000 224 -1.7893 2.00000 225 -1.7655 2.00000 226 -1.7639 2.00000 227 -1.7547 2.00000 228 -1.7404 2.00000 229 -1.5602 2.00000 230 -1.5464 2.00000 231 -1.5394 2.00000 232 -1.5306 2.00000 233 -1.4768 2.00000 234 -1.4733 2.00000 235 -1.4261 2.00000 236 -1.3954 2.00000 237 -1.3387 2.00000 238 -1.3007 2.00000 239 -1.2635 2.00000 240 -1.2544 2.00000 241 -1.2178 2.00000 242 -1.2071 2.00000 243 -1.1839 2.00000 244 -1.1791 2.00000 245 -1.1509 2.00000 246 -1.1300 2.00000 247 -1.0743 2.00000 248 -1.0675 2.00000 249 -1.0378 2.00000 250 -1.0156 2.00000 251 -0.9966 2.00000 252 -0.9965 2.00000 253 -0.9546 2.00000 254 -0.9473 2.00000 255 -0.9299 2.00000 256 -0.9179 2.00000 257 -0.9153 2.00000 258 -0.9133 2.00000 259 -0.8949 2.00000 260 -0.8656 2.00000 261 -0.8631 2.00000 262 -0.8600 2.00000 263 -0.8528 2.00000 264 -0.8217 2.00000 265 -0.8186 2.00000 266 -0.7862 2.00000 267 -0.7631 2.00000 268 -0.7434 2.00000 269 -0.7310 2.00000 270 -0.7231 2.00000 271 -0.7106 2.00000 272 -0.6779 2.00000 273 -0.6543 2.00000 274 -0.6527 2.00000 275 -0.6211 2.00000 276 -0.5966 2.00000 277 -0.5575 2.00000 278 -0.4904 2.00000 279 -0.3556 2.00000 280 -0.3548 2.00000 281 5.4779 0.00000 282 5.7267 0.00000 283 5.9554 0.00000 284 6.0034 0.00000 285 6.0531 0.00000 286 6.2306 0.00000 287 6.3646 0.00000 288 6.7168 0.00000 289 6.9999 0.00000 290 7.0176 0.00000 291 7.1622 0.00000 292 7.2230 0.00000 293 7.2417 0.00000 294 7.2935 0.00000 295 7.3380 0.00000 296 7.3789 0.00000 297 7.4013 0.00000 298 7.4018 0.00000 299 7.4583 0.00000 300 7.5840 0.00000 301 7.6190 0.00000 302 7.6680 0.00000 303 7.7674 0.00000 304 7.7822 0.00000 305 7.7923 0.00000 306 7.8601 0.00000 307 7.8897 0.00000 308 7.8983 0.00000 309 7.9146 0.00000 310 7.9900 0.00000 311 8.0113 0.00000 312 8.0568 0.00000 313 8.0845 0.00000 314 8.1266 0.00000 315 8.1338 0.00000 316 8.1528 0.00000 317 8.1579 0.00000 318 8.2351 0.00000 319 8.2424 0.00000 320 8.2733 0.00000 321 8.3009 0.00000 322 8.3400 0.00000 323 8.3777 0.00000 324 8.3849 0.00000 325 8.4201 0.00000 326 8.4334 0.00000 327 8.4692 0.00000 328 8.5473 0.00000 329 8.5731 0.00000 330 8.6106 0.00000 331 8.6277 0.00000 332 8.6653 0.00000 333 8.7173 0.00000 334 8.7693 0.00000 335 8.7704 0.00000 336 8.7878 0.00000 337 8.8060 0.00000 338 8.8588 0.00000 339 8.8801 0.00000 340 8.8995 0.00000 341 8.9133 0.00000 342 8.9271 0.00000 343 8.9390 0.00000 344 9.0412 0.00000 345 9.0574 0.00000 346 9.1049 0.00000 347 9.1772 0.00000 348 9.2225 0.00000 349 9.2239 0.00000 350 9.2347 0.00000 351 9.2634 0.00000 352 9.2677 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.152 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.152 -2.161 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.726 0.000 0.000 -16.480 0.000 0.000 -0.001 -0.001 0.000 -16.729 0.001 0.000 -16.483 0.001 -0.001 -0.001 0.000 0.001 -16.727 0.000 0.001 -16.482 0.000 0.000 -16.480 0.000 0.000 -16.231 0.000 0.000 -0.001 -0.001 0.000 -16.483 0.001 0.000 -16.233 0.001 -0.001 -0.001 0.000 0.001 -16.482 0.000 0.001 -16.232 0.000 0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.017 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.224 0.000 0.083 0.015 0.000 -0.072 -0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.400 0.000 0.000 -1.371 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.017 0.083 0.000 3.232 0.005 0.000 -1.239 0.005 0.000 0.000 0.033 -0.014 -0.005 -0.025 0.015 0.000 0.005 3.331 0.000 0.005 -1.321 0.000 0.000 -0.018 -0.008 -0.011 0.000 0.000 -1.371 0.000 0.000 1.354 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.072 0.000 -1.239 0.005 0.000 1.256 -0.015 0.000 0.000 -0.027 0.014 0.004 0.025 -0.001 0.000 0.005 -1.321 0.000 -0.015 1.322 0.000 0.000 0.014 0.008 0.012 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.011 0.000 0.004 0.012 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998110 Edisp (eV): -12.71643 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.86446 1160.86446 1160.86446 Ewald -5424.90879 -8329.47099 -7300.18270 -0.00000 0.00000 405.12177 Hartree 5824.92018 3874.76341 4330.01767 0.00001 0.00001 269.34343 E(xc) -2509.75090 -2514.31319 -2511.00248 0.00014 0.00002 1.26356 Local -8688.68739 -4045.00064 -5325.60950 0.00178 -0.00001 -650.51975 n-local -688.20612 -696.84821 -688.58668 -0.01440 -0.00014 -1.83572 augment 157.17081 170.44002 156.23616 -0.00197 0.00018 -0.70029 Kinetic 10182.49174 10394.64019 10191.91714 0.06247 0.00109 -23.15758 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82957 -14.91307 -13.59914 -0.00000 0.00000 0.33186 ------------------------------------------------------------------------------------- Total 0.06442 0.16196 0.05493 0.00000 0.00000 -0.15272 in kB 0.06939 0.17446 0.05917 0.00000 0.00000 -0.16450 external pressure = 0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.45 direct lattice vectors reciprocal lattice vectors 19.739047044 0.000000000 -0.103016106 0.050685180 -0.062540974 0.004631906 9.869523522 7.994758721 -0.051508053 0.000000000 0.125081949 0.000000000 -0.861783240 0.000000000 9.430164461 0.000553690 0.000000000 0.106093289 length of vectors 19.739315858 12.701429630 9.469459970 0.080633836 0.125081949 0.106094734 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.135E-04 0.494E+02 0.127E+03 0.936E-11 -.499E+02 0.578E+00 0.000E+00 0.486E+00 0.868E-02 -.706E-07 0.154E-02 0.128E+03 -.135E-04 -.494E+02 -.127E+03 -.195E-10 0.499E+02 -.578E+00 0.000E+00 -.486E+00 -.868E-02 0.706E-07 -.154E-02 -.133E+03 -.718E-07 0.585E+02 0.133E+03 0.511E-11 -.588E+02 0.662E+00 0.000E+00 0.183E+00 0.250E-03 0.108E-06 -.123E-03 0.133E+03 0.718E-07 -.585E+02 -.133E+03 0.160E-12 0.588E+02 -.662E+00 0.000E+00 -.183E+00 -.250E-03 -.108E-06 0.123E-03 -.353E+02 -.765E+02 -.643E+02 0.348E+02 0.759E+02 0.649E+02 0.490E+00 0.580E+00 -.453E+00 0.322E-02 0.284E-02 -.184E-02 0.353E+02 -.765E+02 0.643E+02 -.348E+02 0.759E+02 -.649E+02 -.490E+00 0.580E+00 0.453E+00 -.322E-02 0.284E-02 0.184E-02 0.353E+02 0.765E+02 0.643E+02 -.348E+02 -.759E+02 -.649E+02 -.490E+00 -.580E+00 0.453E+00 -.322E-02 -.284E-02 0.184E-02 -.353E+02 0.765E+02 -.643E+02 0.348E+02 -.759E+02 0.649E+02 0.490E+00 -.580E+00 -.453E+00 0.322E-02 -.284E-02 -.184E-02 -.731E-12 0.448E-13 -.212E-11 -.255E-12 0.138E-12 0.347E-12 -.252E-28 0.000E+00 -.202E-27 0.132E-11 0.824E-12 0.156E-12 0.145E-14 0.113E-12 0.727E-14 0.878E-13 -.187E-11 0.108E-12 0.290E-27 0.000E+00 0.000E+00 -.120E-12 -.496E-12 -.245E-11 -.429E-13 -.361E-13 -.255E-13 0.266E-12 -.344E-12 0.562E-12 -.126E-28 0.000E+00 0.000E+00 0.195E-11 0.174E-11 0.125E-11 -.417E-12 -.435E-12 0.187E-11 0.224E-12 0.264E-12 0.611E-12 0.915E-28 0.000E+00 0.000E+00 -.209E-11 0.732E-14 -.930E-12 -.154E+01 0.137E+01 0.316E+01 0.150E+01 -.122E+01 -.356E+01 0.410E-01 -.107E+00 0.397E+00 -.680E-04 -.116E-02 -.703E-04 0.154E+01 0.137E+01 -.316E+01 -.150E+01 -.122E+01 0.356E+01 -.410E-01 -.107E+00 -.397E+00 0.680E-04 -.116E-02 0.703E-04 0.154E+01 -.137E+01 -.316E+01 -.150E+01 0.122E+01 0.356E+01 -.410E-01 0.107E+00 -.397E+00 0.680E-04 0.116E-02 0.703E-04 -.154E+01 -.137E+01 0.316E+01 0.150E+01 0.122E+01 -.356E+01 0.410E-01 0.107E+00 0.397E+00 -.680E-04 0.116E-02 -.703E-04 -.564E+02 -.173E+00 -.312E+01 0.553E+02 -.157E+01 0.392E+01 0.109E+01 0.176E+01 -.800E+00 0.483E-02 -.355E-02 0.658E-03 0.564E+02 -.173E+00 0.312E+01 -.553E+02 -.157E+01 -.392E+01 -.109E+01 0.176E+01 0.800E+00 -.483E-02 -.355E-02 -.657E-03 0.564E+02 0.173E+00 0.312E+01 -.553E+02 0.157E+01 -.392E+01 -.109E+01 -.176E+01 0.800E+00 -.483E-02 0.355E-02 -.658E-03 -.564E+02 0.173E+00 -.312E+01 0.553E+02 0.157E+01 0.392E+01 0.109E+01 -.176E+01 -.800E+00 0.483E-02 0.355E-02 0.657E-03 0.481E+02 0.198E+01 0.104E+02 -.506E+02 -.775E+00 -.103E+02 0.244E+01 -.120E+01 -.157E+00 -.240E-03 -.301E-02 -.809E-03 -.481E+02 0.198E+01 -.104E+02 0.506E+02 -.775E+00 0.103E+02 -.244E+01 -.120E+01 0.157E+00 0.240E-03 -.301E-02 0.809E-03 -.481E+02 -.198E+01 -.104E+02 0.506E+02 0.775E+00 0.103E+02 -.244E+01 0.120E+01 0.157E+00 0.240E-03 0.301E-02 0.809E-03 0.481E+02 -.198E+01 0.104E+02 -.506E+02 0.775E+00 -.103E+02 0.244E+01 0.120E+01 -.157E+00 -.240E-03 0.301E-02 -.809E-03 0.132E+02 -.693E-05 -.539E+02 -.136E+02 -.259E-11 0.541E+02 0.397E+00 -.542E-19 -.218E+00 -.376E-03 0.247E-06 -.581E-02 -.132E+02 0.693E-05 0.539E+02 0.136E+02 0.338E-11 -.541E+02 -.397E+00 0.542E-19 0.218E+00 0.376E-03 -.248E-06 0.581E-02 0.319E+02 -.162E-05 0.738E+02 -.325E+02 -.616E-11 -.743E+02 0.599E+00 0.000E+00 0.568E+00 0.195E-02 0.309E-06 -.830E-02 -.319E+02 0.162E-05 -.738E+02 0.325E+02 0.600E-11 0.743E+02 -.599E+00 0.000E+00 -.568E+00 -.195E-02 -.309E-06 0.830E-02 0.190E+02 -.784E+02 0.292E+02 -.192E+02 0.786E+02 -.296E+02 0.296E+00 -.140E+00 0.333E+00 0.361E-02 -.811E-03 0.585E-02 -.190E+02 -.784E+02 -.292E+02 0.192E+02 0.786E+02 0.296E+02 -.296E+00 -.140E+00 -.333E+00 -.361E-02 -.811E-03 -.585E-02 -.190E+02 0.784E+02 -.292E+02 0.192E+02 -.786E+02 0.296E+02 -.296E+00 0.140E+00 -.333E+00 -.361E-02 0.811E-03 -.585E-02 0.190E+02 0.784E+02 0.292E+02 -.192E+02 -.786E+02 -.296E+02 0.296E+00 0.140E+00 0.333E+00 0.361E-02 0.811E-03 0.585E-02 0.252E+02 -.217E+03 0.961E+02 -.352E+02 0.253E+03 -.116E+03 0.101E+02 -.357E+02 0.196E+02 -.221E-02 0.181E-02 -.224E-02 -.252E+02 -.217E+03 -.961E+02 0.352E+02 0.253E+03 0.116E+03 -.101E+02 -.357E+02 -.196E+02 0.221E-02 0.181E-02 0.224E-02 -.252E+02 0.217E+03 -.961E+02 0.352E+02 -.253E+03 0.116E+03 -.101E+02 0.357E+02 -.196E+02 0.221E-02 -.181E-02 0.224E-02 0.252E+02 0.217E+03 0.961E+02 -.352E+02 -.253E+03 -.116E+03 0.101E+02 0.357E+02 0.196E+02 -.221E-02 -.181E-02 -.224E-02 0.629E+01 0.226E+03 0.113E+03 -.150E+02 -.262E+03 -.135E+03 0.879E+01 0.361E+02 0.219E+02 0.896E-02 -.262E-02 0.449E-02 -.629E+01 0.226E+03 -.113E+03 0.150E+02 -.262E+03 0.135E+03 -.879E+01 0.361E+02 -.219E+02 -.896E-02 -.262E-02 -.449E-02 -.629E+01 -.226E+03 -.113E+03 0.150E+02 0.262E+03 0.135E+03 -.879E+01 -.361E+02 -.219E+02 -.896E-02 0.262E-02 -.449E-02 0.629E+01 -.226E+03 0.113E+03 -.150E+02 0.262E+03 -.135E+03 0.879E+01 -.361E+02 0.219E+02 0.896E-02 0.262E-02 0.449E-02 0.350E+02 0.446E+01 -.235E+03 -.495E+02 -.536E+01 0.276E+03 0.145E+02 0.894E+00 -.415E+02 0.794E-02 -.542E-02 0.373E-02 -.350E+02 0.446E+01 0.235E+03 0.495E+02 -.536E+01 -.276E+03 -.145E+02 0.894E+00 0.415E+02 -.794E-02 -.542E-02 -.373E-02 -.350E+02 -.446E+01 0.235E+03 0.495E+02 0.536E+01 -.276E+03 -.145E+02 -.894E+00 0.415E+02 -.794E-02 0.542E-02 -.373E-02 0.350E+02 -.446E+01 -.235E+03 -.495E+02 0.536E+01 0.276E+03 0.145E+02 -.894E+00 -.415E+02 0.794E-02 0.542E-02 0.373E-02 -.120E+02 -.202E+03 0.106E+03 0.346E+01 0.236E+03 -.124E+03 0.855E+01 -.339E+02 0.176E+02 0.221E-02 -.952E-02 -.120E-02 0.120E+02 -.202E+03 -.106E+03 -.346E+01 0.236E+03 0.124E+03 -.855E+01 -.339E+02 -.176E+02 -.221E-02 -.952E-02 0.120E-02 0.120E+02 0.202E+03 -.106E+03 -.346E+01 -.236E+03 0.124E+03 -.855E+01 0.339E+02 -.176E+02 -.221E-02 0.952E-02 0.120E-02 -.120E+02 0.202E+03 0.106E+03 0.346E+01 -.236E+03 -.124E+03 0.855E+01 0.339E+02 0.176E+02 0.221E-02 0.952E-02 -.120E-02 0.142E+02 0.195E+03 0.108E+03 -.249E+02 -.227E+03 -.125E+03 0.108E+02 0.324E+02 0.176E+02 -.511E-02 -.716E-02 -.567E-02 -.142E+02 0.195E+03 -.108E+03 0.249E+02 -.227E+03 0.125E+03 -.108E+02 0.324E+02 -.176E+02 0.512E-02 -.716E-02 0.567E-02 -.142E+02 -.195E+03 -.108E+03 0.249E+02 0.227E+03 0.125E+03 -.108E+02 -.324E+02 -.176E+02 0.511E-02 0.716E-02 0.567E-02 0.142E+02 -.195E+03 0.108E+03 -.249E+02 0.227E+03 -.125E+03 0.108E+02 -.324E+02 0.176E+02 -.512E-02 0.716E-02 -.567E-02 0.284E+02 -.212E+01 -.219E+03 -.408E+02 0.288E+01 0.258E+03 0.125E+02 -.742E+00 -.388E+02 -.164E-02 -.582E-02 0.643E-02 -.284E+02 -.212E+01 0.219E+03 0.408E+02 0.288E+01 -.258E+03 -.125E+02 -.742E+00 0.388E+02 0.164E-02 -.582E-02 -.643E-02 -.284E+02 0.212E+01 0.219E+03 0.408E+02 -.288E+01 -.258E+03 -.125E+02 0.742E+00 0.388E+02 0.164E-02 0.582E-02 -.643E-02 0.284E+02 0.212E+01 -.219E+03 -.408E+02 -.288E+01 0.258E+03 0.125E+02 0.742E+00 -.388E+02 -.164E-02 0.582E-02 0.643E-02 -.246E+03 -.488E+02 -.113E+02 0.287E+03 0.554E+02 0.152E+02 -.405E+02 -.652E+01 -.396E+01 0.128E-02 -.133E-02 0.574E-02 0.246E+03 -.488E+02 0.113E+02 -.287E+03 0.554E+02 -.152E+02 0.405E+02 -.652E+01 0.396E+01 -.128E-02 -.133E-02 -.574E-02 0.246E+03 0.488E+02 0.113E+02 -.287E+03 -.554E+02 -.152E+02 0.405E+02 0.652E+01 0.396E+01 -.128E-02 0.133E-02 -.574E-02 -.246E+03 0.488E+02 -.113E+02 0.287E+03 -.554E+02 0.152E+02 -.405E+02 0.652E+01 -.396E+01 0.128E-02 0.133E-02 0.574E-02 -.272E+03 0.180E+02 -.131E+01 0.319E+03 -.195E+02 0.215E+01 -.471E+02 0.142E+01 -.876E+00 0.560E-02 -.517E-02 0.350E-02 0.272E+03 0.180E+02 0.131E+01 -.319E+03 -.195E+02 -.215E+01 0.471E+02 0.142E+01 0.876E+00 -.560E-02 -.517E-02 -.350E-02 0.272E+03 -.180E+02 0.131E+01 -.319E+03 0.195E+02 -.215E+01 0.471E+02 -.142E+01 0.876E+00 -.560E-02 0.517E-02 -.350E-02 -.272E+03 -.180E+02 -.131E+01 0.319E+03 0.195E+02 0.215E+01 -.471E+02 -.142E+01 -.876E+00 0.560E-02 0.517E-02 0.350E-02 -.773E+01 -.388E-05 -.116E+03 -.627E+01 -.329E-11 0.830E+02 0.140E+02 0.000E+00 0.328E+02 0.206E-01 -.846E-06 0.105E-02 0.773E+01 0.388E-05 0.116E+03 0.627E+01 -.155E-11 -.830E+02 -.140E+02 0.000E+00 -.328E+02 -.206E-01 0.846E-06 -.105E-02 0.133E+00 0.280E-05 -.106E+03 -.420E+01 -.854E-13 0.729E+02 0.403E+01 0.000E+00 0.330E+02 0.636E-02 -.199E-06 0.469E-02 -.133E+00 -.280E-05 0.106E+03 0.420E+01 0.108E-11 -.729E+02 -.403E+01 0.000E+00 -.330E+02 -.636E-02 0.199E-06 -.469E-02 0.225E+02 0.522E+02 -.602E+00 -.279E+02 -.198E+02 -.868E+01 0.546E+01 -.325E+02 0.933E+01 -.337E-02 0.173E-02 -.226E-02 -.225E+02 0.522E+02 0.602E+00 0.279E+02 -.198E+02 0.868E+01 -.546E+01 -.325E+02 -.933E+01 0.337E-02 0.173E-02 0.226E-02 -.225E+02 -.522E+02 0.602E+00 0.279E+02 0.198E+02 0.868E+01 -.546E+01 0.325E+02 -.933E+01 0.337E-02 -.173E-02 0.226E-02 0.225E+02 -.522E+02 -.602E+00 -.279E+02 0.198E+02 -.868E+01 0.546E+01 0.325E+02 0.933E+01 -.337E-02 -.173E-02 -.226E-02 0.191E+02 -.107E+03 0.146E+03 -.551E+02 0.100E+03 -.163E+03 0.360E+02 0.641E+01 0.172E+02 0.260E-02 0.293E-02 -.638E-02 -.191E+02 -.107E+03 -.146E+03 0.551E+02 0.100E+03 0.163E+03 -.360E+02 0.641E+01 -.172E+02 -.260E-02 0.293E-02 0.638E-02 -.191E+02 0.107E+03 -.146E+03 0.551E+02 -.100E+03 0.163E+03 -.360E+02 -.641E+01 -.172E+02 -.260E-02 -.293E-02 0.638E-02 0.191E+02 0.107E+03 0.146E+03 -.551E+02 -.100E+03 -.163E+03 0.360E+02 -.641E+01 0.172E+02 0.260E-02 -.293E-02 -.638E-02 0.234E+02 0.113E+03 0.870E+02 -.606E+02 -.102E+03 -.860E+02 0.372E+02 -.113E+02 -.107E+01 -.169E-02 -.112E-01 -.360E-03 -.234E+02 0.113E+03 -.870E+02 0.606E+02 -.102E+03 0.860E+02 -.372E+02 -.113E+02 0.107E+01 0.169E-02 -.112E-01 0.360E-03 -.234E+02 -.113E+03 -.870E+02 0.606E+02 0.102E+03 0.860E+02 -.372E+02 0.113E+02 0.107E+01 0.169E-02 0.112E-01 0.360E-03 0.234E+02 -.113E+03 0.870E+02 -.606E+02 0.102E+03 -.860E+02 0.372E+02 0.113E+02 -.107E+01 -.169E-02 0.112E-01 -.360E-03 -.185E+02 0.341E+02 -.282E+02 0.397E+02 -.120E+02 0.410E+02 -.211E+02 -.222E+02 -.128E+02 0.945E-03 -.488E-02 -.471E-02 0.185E+02 0.341E+02 0.282E+02 -.397E+02 -.120E+02 -.410E+02 0.211E+02 -.222E+02 0.128E+02 -.944E-03 -.488E-02 0.471E-02 0.185E+02 -.341E+02 0.282E+02 -.397E+02 0.120E+02 -.410E+02 0.211E+02 0.222E+02 0.128E+02 -.945E-03 0.488E-02 0.471E-02 -.185E+02 -.341E+02 -.282E+02 0.397E+02 0.120E+02 0.410E+02 -.211E+02 0.222E+02 -.128E+02 0.944E-03 0.488E-02 -.471E-02 0.342E+02 -.110E-05 -.490E+02 -.624E+02 0.220E-11 0.262E+02 0.282E+02 0.000E+00 0.227E+02 0.107E-01 -.153E-06 0.219E-01 -.342E+02 0.110E-05 0.490E+02 0.624E+02 -.146E-11 -.262E+02 -.282E+02 0.000E+00 -.227E+02 -.107E-01 0.154E-06 -.219E-01 -.724E+02 -.321E-05 -.364E+02 0.803E+02 -.633E-12 0.379E+02 -.787E+01 0.000E+00 -.147E+01 0.165E-03 -.178E-06 0.203E-03 0.724E+02 0.321E-05 0.364E+02 -.803E+02 0.272E-12 -.379E+02 0.787E+01 0.000E+00 0.147E+01 -.165E-03 0.178E-06 -.203E-03 0.319E+02 -.801E-06 -.915E+02 -.359E+02 -.319E-12 0.990E+02 0.403E+01 0.000E+00 -.743E+01 0.770E-03 0.581E-09 0.891E-03 -.319E+02 0.801E-06 0.915E+02 0.359E+02 -.178E-12 -.990E+02 -.403E+01 0.000E+00 0.743E+01 -.770E-03 -.582E-09 -.891E-03 -.530E+02 0.307E-05 -.385E+02 0.598E+02 0.499E-12 0.414E+02 -.675E+01 0.000E+00 -.286E+01 -.170E-03 -.997E-08 0.453E-03 0.530E+02 -.307E-05 0.385E+02 -.598E+02 -.365E-12 -.414E+02 0.675E+01 0.000E+00 0.286E+01 0.170E-03 0.997E-08 -.453E-03 0.484E+02 0.830E-06 -.885E+02 -.536E+02 -.210E-12 0.951E+02 0.521E+01 0.000E+00 -.663E+01 0.635E-04 0.459E-08 0.510E-03 -.484E+02 -.830E-06 0.885E+02 0.536E+02 0.421E-12 -.951E+02 -.521E+01 0.000E+00 0.663E+01 -.635E-04 -.458E-08 -.510E-03 -.364E+02 0.277E+02 -.476E+02 0.408E+02 -.297E+02 0.527E+02 -.441E+01 0.198E+01 -.506E+01 -.331E-04 -.920E-04 -.101E-03 0.364E+02 0.277E+02 0.476E+02 -.408E+02 -.297E+02 -.527E+02 0.441E+01 0.198E+01 0.506E+01 0.331E-04 -.920E-04 0.101E-03 0.364E+02 -.277E+02 0.476E+02 -.408E+02 0.297E+02 -.527E+02 0.441E+01 -.198E+01 0.506E+01 0.331E-04 0.920E-04 0.101E-03 -.364E+02 -.277E+02 -.476E+02 0.408E+02 0.297E+02 0.527E+02 -.441E+01 -.198E+01 -.506E+01 -.331E-04 0.920E-04 -.101E-03 0.399E+02 0.656E+02 0.202E+02 -.441E+02 -.717E+02 -.221E+02 0.412E+01 0.613E+01 0.195E+01 -.135E-03 -.107E-03 -.407E-03 -.399E+02 0.656E+02 -.202E+02 0.441E+02 -.717E+02 0.221E+02 -.412E+01 0.613E+01 -.195E+01 0.135E-03 -.107E-03 0.407E-03 -.399E+02 -.656E+02 -.202E+02 0.441E+02 0.717E+02 0.221E+02 -.412E+01 -.613E+01 -.195E+01 0.135E-03 0.107E-03 0.407E-03 0.399E+02 -.656E+02 0.202E+02 -.441E+02 0.717E+02 -.221E+02 0.412E+01 -.613E+01 0.195E+01 -.135E-03 0.107E-03 -.407E-03 -.619E+02 -.178E+02 0.470E+02 0.688E+02 0.174E+02 -.508E+02 -.690E+01 0.457E+00 0.376E+01 0.341E-03 0.697E-04 -.263E-03 0.619E+02 -.178E+02 -.470E+02 -.688E+02 0.174E+02 0.508E+02 0.690E+01 0.457E+00 -.376E+01 -.341E-03 0.697E-04 0.263E-03 0.619E+02 0.178E+02 -.470E+02 -.688E+02 -.174E+02 0.508E+02 0.690E+01 -.457E+00 -.376E+01 -.341E-03 -.697E-04 0.263E-03 -.619E+02 0.178E+02 0.470E+02 0.688E+02 -.174E+02 -.508E+02 -.690E+01 -.457E+00 0.376E+01 0.341E-03 -.697E-04 -.263E-03 -.215E+02 -.461E+02 -.242E+02 0.231E+02 0.497E+02 0.310E+02 -.154E+01 -.360E+01 -.681E+01 0.670E-03 -.212E-04 -.430E-03 0.215E+02 -.461E+02 0.242E+02 -.231E+02 0.497E+02 -.310E+02 0.154E+01 -.360E+01 0.681E+01 -.670E-03 -.212E-04 0.430E-03 0.215E+02 0.461E+02 0.242E+02 -.231E+02 -.497E+02 -.310E+02 0.154E+01 0.360E+01 0.681E+01 -.670E-03 0.212E-04 0.430E-03 -.215E+02 0.461E+02 -.242E+02 0.231E+02 -.497E+02 0.310E+02 -.154E+01 0.360E+01 -.681E+01 0.670E-03 0.212E-04 -.430E-03 -.480E+02 0.232E+02 0.648E+02 0.530E+02 -.228E+02 -.715E+02 -.498E+01 -.473E+00 0.671E+01 0.305E-03 -.129E-02 -.180E-03 0.480E+02 0.232E+02 -.648E+02 -.530E+02 -.228E+02 0.715E+02 0.498E+01 -.473E+00 -.671E+01 -.305E-03 -.129E-02 0.180E-03 0.480E+02 -.232E+02 -.648E+02 -.530E+02 0.228E+02 0.715E+02 0.498E+01 0.473E+00 -.671E+01 -.305E-03 0.129E-02 0.180E-03 -.480E+02 -.232E+02 0.648E+02 0.530E+02 0.228E+02 -.715E+02 -.498E+01 0.473E+00 0.671E+01 0.305E-03 0.129E-02 -.180E-03 -.369E+02 0.554E+02 -.236E+02 0.404E+02 -.600E+02 0.293E+02 -.346E+01 0.459E+01 -.576E+01 -.303E-03 -.495E-03 -.233E-03 0.369E+02 0.554E+02 0.236E+02 -.404E+02 -.600E+02 -.293E+02 0.346E+01 0.459E+01 0.576E+01 0.303E-03 -.495E-03 0.233E-03 0.369E+02 -.554E+02 0.236E+02 -.404E+02 0.600E+02 -.293E+02 0.346E+01 -.459E+01 0.576E+01 0.303E-03 0.495E-03 0.233E-03 -.369E+02 -.554E+02 -.236E+02 0.404E+02 0.600E+02 0.293E+02 -.346E+01 -.459E+01 -.576E+01 -.303E-03 0.495E-03 -.233E-03 -.279E+01 0.799E+02 -.310E+01 0.351E+01 -.876E+02 0.251E+01 -.740E+00 0.764E+01 0.577E+00 -.120E-03 -.427E-03 -.278E-03 0.279E+01 0.799E+02 0.310E+01 -.351E+01 -.876E+02 -.251E+01 0.740E+00 0.764E+01 -.577E+00 0.120E-03 -.427E-03 0.278E-03 0.279E+01 -.799E+02 0.310E+01 -.351E+01 0.876E+02 -.251E+01 0.740E+00 -.764E+01 -.577E+00 0.120E-03 0.427E-03 0.278E-03 -.279E+01 -.799E+02 -.310E+01 0.351E+01 0.876E+02 0.251E+01 -.740E+00 -.764E+01 0.577E+00 -.120E-03 0.427E-03 -.278E-03 0.453E+02 -.998E+01 0.210E+02 -.520E+02 0.117E+02 -.248E+02 0.673E+01 -.173E+01 0.379E+01 0.355E-03 -.769E-03 -.794E-04 -.453E+02 -.998E+01 -.210E+02 0.520E+02 0.117E+02 0.248E+02 -.673E+01 -.173E+01 -.379E+01 -.355E-03 -.769E-03 0.794E-04 -.453E+02 0.998E+01 -.210E+02 0.520E+02 -.117E+02 0.248E+02 -.673E+01 0.173E+01 -.379E+01 -.355E-03 0.769E-03 0.794E-04 0.453E+02 0.998E+01 0.210E+02 -.520E+02 -.117E+02 -.248E+02 0.673E+01 0.173E+01 0.379E+01 0.355E-03 0.769E-03 -.794E-04 -.592E+02 -.422E-05 0.159E+02 0.663E+02 0.420E-12 -.184E+02 -.705E+01 0.000E+00 0.245E+01 0.177E-02 -.988E-07 0.104E-02 0.592E+02 0.422E-05 -.159E+02 -.663E+02 -.253E-12 0.184E+02 0.705E+01 0.000E+00 -.245E+01 -.177E-02 0.988E-07 -.104E-02 0.133E+02 -.775E-06 -.790E+02 -.137E+02 -.175E-12 0.872E+02 0.419E+00 0.000E+00 -.811E+01 0.931E-03 0.784E-07 -.559E-04 -.133E+02 0.775E-06 0.790E+02 0.137E+02 0.316E-12 -.872E+02 -.419E+00 0.000E+00 0.811E+01 -.931E-03 -.784E-07 0.559E-04 ----------------------------------------------------------------------------------------------- -.850E-10 -.120E-09 -.178E-09 0.252E-12 0.372E-12 0.853E-13 -.311E-13 0.178E-14 0.124E-13 0.886E-11 -.224E-11 -.117E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37966 0.00000 3.90531 -0.000955 -0.000000 -0.005783 5.49761 0.00000 5.42183 0.000955 -0.000000 0.005783 2.97135 0.00000 8.74723 0.002230 -0.000000 0.009011 15.90591 0.00000 0.57992 -0.002230 -0.000000 -0.009011 22.86656 4.95405 7.82202 -0.001075 -0.001135 -0.006442 15.74975 4.95405 1.40211 0.001075 -0.001135 0.006442 5.88023 3.04071 1.45362 0.001075 0.001135 0.006442 12.99704 3.04071 7.87353 -0.001075 0.001135 -0.006442 9.43863 0.00000 4.66357 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50387 3.99738 4.68933 0.000000 -0.000000 0.000000 14.37339 3.99738 4.63782 0.000000 -0.000000 0.000000 19.55743 4.00273 2.21288 -0.003084 0.018142 -0.001709 19.05888 4.00273 7.01126 0.003084 0.018142 0.001709 9.18936 3.99203 7.06276 0.003084 -0.018142 0.001709 9.68791 3.99203 2.26438 -0.003084 -0.018142 -0.001709 21.19719 5.27921 4.76068 -0.022103 -0.001071 0.016008 17.41913 5.27921 4.46345 0.022103 -0.001071 -0.016008 7.54960 2.71555 4.51496 0.022103 0.001071 -0.016008 11.32766 2.71555 4.81219 -0.022103 0.001071 0.016008 16.94819 2.72819 9.22814 0.012062 -0.009230 -0.004820 21.66813 2.72819 -0.00401 -0.012062 -0.009230 0.004820 11.79860 5.26656 0.04750 -0.012062 0.009230 0.004820 7.07866 5.26656 9.27965 0.012062 0.009230 -0.004820 3.87413 0.00000 2.53574 -0.009140 -0.000000 0.005317 15.00314 0.00000 6.79141 0.009140 -0.000000 -0.005317 2.23596 0.00000 5.69962 -0.002448 -0.000000 0.007438 16.64131 0.00000 3.62753 0.002448 -0.000000 -0.007438 23.23872 6.21260 1.16940 0.003902 -0.002919 0.000686 15.37759 6.21260 8.05473 -0.003902 -0.002919 -0.000686 5.50807 1.78216 8.10624 -0.003902 0.002919 -0.000686 13.36920 1.78216 1.22091 0.003902 0.002919 0.000686 20.33767 3.85543 8.57618 0.005120 -0.027714 0.024884 18.27864 3.85543 0.64795 -0.005120 -0.027714 -0.024884 8.40912 4.13933 0.69946 -0.005120 0.027714 -0.024884 10.46814 4.13933 8.62769 0.005120 0.027714 0.024884 20.78640 4.15397 3.89055 0.013329 -0.023975 -0.013265 17.82991 4.15397 5.33358 -0.013329 -0.023975 0.013265 7.96039 3.84079 5.38509 -0.013329 0.023975 0.013265 10.91688 3.84079 3.94206 0.013329 0.023975 -0.013265 20.61500 5.11757 6.10507 0.003578 -0.000540 0.019384 18.00131 5.11757 3.11906 -0.003578 -0.000540 -0.019384 8.13179 2.87719 3.17057 -0.003578 0.000540 -0.019384 10.74548 2.87719 6.15658 0.003578 0.000540 0.019384 20.75232 6.57657 4.14584 0.013013 0.026025 -0.009232 17.86399 6.57657 5.07830 -0.013013 0.026025 0.009232 7.99447 1.41819 5.12980 -0.013013 -0.026025 0.009232 10.88279 1.41819 4.19734 0.013013 -0.026025 -0.009232 20.28920 1.43803 8.84138 0.014167 0.026846 0.006847 18.32712 1.43803 0.38276 -0.014167 0.026846 -0.006847 8.45759 6.55672 0.43426 -0.014167 -0.026846 -0.006847 10.41967 6.55672 8.89288 0.014167 -0.026846 0.006847 21.13444 2.91550 1.37919 0.015116 0.006702 -0.030022 17.48187 2.91550 7.84494 -0.015116 0.006702 0.030022 7.61235 5.07926 7.89645 -0.015116 -0.006702 0.030022 11.26491 5.07926 1.43070 0.015116 -0.006702 -0.030022 22.68330 5.35271 4.86557 -0.004961 -0.001490 -0.012058 15.93301 5.35271 4.35857 0.004961 -0.001490 0.012058 6.06348 2.64205 4.41007 0.004961 0.001490 0.012058 12.81378 2.64205 4.91707 -0.004961 0.001490 -0.012058 3.39930 2.67989 0.11537 -0.009892 0.000407 -0.001447 15.47797 2.67989 9.21178 0.009892 0.000407 0.001447 25.34749 5.31487 9.16027 0.009892 -0.000407 0.001447 13.26882 5.31487 0.06386 -0.009892 -0.000407 -0.001447 0.71032 0.00000 1.95494 -0.020990 -0.000000 0.007224 18.16695 0.00000 7.37220 0.020990 -0.000000 -0.007224 9.97547 0.00000 6.62187 -0.026545 -0.000000 -0.017555 8.90180 0.00000 2.70528 0.026545 -0.000000 0.017555 3.60184 2.75128 6.07708 0.006393 -0.009842 0.012543 15.27542 2.75128 3.25007 -0.006393 -0.009842 -0.012543 25.14495 5.24347 3.19856 -0.006393 0.009842 -0.012543 13.47136 5.24347 6.02557 0.006393 0.009842 0.012543 20.26230 5.81526 1.51497 0.008497 0.002192 -0.004934 18.35401 5.81526 7.70917 -0.008497 0.002192 0.004934 8.48448 2.17950 7.76067 -0.008497 -0.002192 0.004934 10.39278 2.17950 1.56647 0.008497 -0.002192 -0.004934 19.74186 2.24704 6.13737 0.002059 -0.005809 -0.005128 18.87445 2.24704 3.08677 -0.002059 -0.005809 0.005128 9.00492 5.74772 3.13827 -0.002059 0.005809 0.005128 9.87234 5.74772 6.18887 0.002059 0.005809 -0.005128 3.59322 2.98154 3.16939 -0.003447 -0.002952 -0.001295 15.28405 2.98154 6.15776 0.003447 -0.002952 0.001295 25.15357 5.01322 6.10625 0.003447 0.002952 0.001295 13.46274 5.01322 3.11788 -0.003447 0.002952 -0.001295 12.23496 0.00000 7.90879 -0.025650 -0.000000 -0.029443 6.64230 0.00000 1.41836 0.025650 -0.000000 0.029443 1.67379 0.00000 2.15192 0.009076 -0.000000 -0.000551 17.20347 0.00000 7.17523 -0.009076 -0.000000 0.000551 0.25785 0.00000 2.81501 0.002603 -0.000000 -0.002729 18.61941 0.00000 6.51214 -0.002603 -0.000000 0.002729 10.88965 0.00000 7.02552 0.020175 -0.000000 0.002677 7.98761 0.00000 2.30163 -0.020175 -0.000000 -0.002677 9.37878 0.00000 7.38882 -0.000029 -0.000000 0.002329 9.49849 0.00000 1.93833 0.000029 -0.000000 -0.002329 4.23182 2.44434 6.80023 -0.006290 0.005993 -0.000376 14.64545 2.44434 2.52692 0.006290 0.005993 0.000376 24.51497 5.55042 2.47541 0.006290 -0.005993 0.000376 14.10134 5.55042 6.74873 -0.006290 -0.005993 -0.000376 3.07987 1.94343 5.83344 -0.000595 -0.003936 -0.002866 15.79739 1.94343 3.49371 0.000595 -0.003936 0.002866 25.66691 6.05133 3.44220 0.000595 0.003936 0.002866 12.94940 6.05133 5.78193 -0.000595 0.003936 -0.002866 21.13960 5.76085 1.06370 -0.003752 -0.002835 -0.001794 17.47671 5.76085 8.16043 0.003752 -0.002835 0.001794 7.60719 2.23391 8.21194 0.003752 0.002835 0.001794 11.27007 2.23391 1.11521 -0.003752 0.002835 -0.001794 20.47714 6.26464 2.36885 -0.012940 0.000078 0.013766 18.13917 6.26464 6.85528 0.012940 0.000078 -0.013766 8.26965 1.73012 6.90679 0.012940 -0.000078 -0.013766 10.60762 1.73012 2.42036 -0.012940 -0.000078 0.013766 20.34212 2.29503 5.36926 0.000998 0.013308 -0.004444 18.27419 2.29503 3.85487 -0.000998 0.013308 0.004444 8.40467 5.69973 3.90638 -0.000998 -0.013308 0.004444 10.47259 5.69973 5.42077 0.000998 -0.013308 -0.004444 20.18165 1.69223 6.81882 0.008159 0.000247 -0.013731 18.43466 1.69223 2.40531 -0.008159 0.000247 0.013731 8.56514 6.30253 2.45682 -0.008159 -0.000247 0.013731 10.31213 6.30253 6.87033 0.008159 -0.000247 -0.013731 3.68059 1.99878 3.08925 0.001244 -0.003494 0.003829 15.19667 1.99878 6.23790 -0.001244 -0.003494 -0.003829 25.06619 5.99598 6.18639 -0.001244 0.003494 -0.003829 13.55012 5.99598 3.03774 0.001244 0.003494 0.003829 22.48987 3.18467 2.59085 -0.001032 0.009565 -0.003892 16.12644 3.18467 6.63328 0.001032 0.009565 0.003892 6.25692 4.81009 6.68479 0.001032 -0.009565 0.003892 12.62035 4.81009 2.64236 -0.001032 -0.009565 -0.003892 13.18194 0.00000 7.61153 0.031054 -0.000000 -0.015155 5.69533 0.00000 1.71562 -0.031054 -0.000000 0.015155 12.21135 0.00000 8.88983 0.000437 -0.000000 0.020388 6.66591 0.00000 0.43732 -0.000437 -0.000000 -0.020388 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2142522096 eV energy without entropy= -689.2142522096 energy(sigma->0) = -689.21425221 d Force = 0.4347626E-03[ 0.371E-03, 0.499E-03] d Energy = 0.4328240E-03 0.194E-05 d Force =-0.9016673E+00[-0.902E+00,-0.901E+00] d Ewald =-0.7934931E+00-0.108E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000433 1 .order -0.000428 -0.000493 -0.000363 (g-gl).g = 0.301E-02 g.g = 0.378E-02 gl.gl = 0.224E-02 g(Force) = 0.375E-02 g(Stress)= 0.219E-04 ortho =-0.174E-03 gamma = 1.34116 trial = 0.13918 opt step = 0.52751 (harmonic = 0.52751) maximal distance =0.00328154 next E = -689.214754 (d E = -0.00093) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1791620E-03 (-0.3125180E-01) number of electron 559.9999943 magnetization augmentation part 35.1105529 magnetization free energy = -0.676498007322E+03 energy without entropy= -0.676498007322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.6149599E-03 (-0.7509190E-03) number of electron 559.9999943 magnetization augmentation part 35.1106609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9791 0.9791 free energy = -0.676498622282E+03 energy without entropy= -0.676498622282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5184692E-04 (-0.1841630E-04) number of electron 559.9999943 magnetization augmentation part 35.1110948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4945 1.0774 1.9116 free energy = -0.676498570435E+03 energy without entropy= -0.676498570435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8530347E-05 (-0.1025110E-04) number of electron 559.9999943 magnetization augmentation part 35.1111598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4160 2.2554 0.9963 0.9963 free energy = -0.676498561905E+03 energy without entropy= -0.676498561905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) :-0.1011314E-05 (-0.1698191E-05) number of electron 559.9999943 magnetization augmentation part 35.1111598 magnetization free energy = -0.676498562916E+03 energy without entropy= -0.676498562916E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2623 2 -35.2623 3 -34.9033 4 -34.9033 5 -34.8102 6 -34.8102 7 -34.8102 8 -34.8102 9 -38.8937 10 -38.9421 11 -38.8343 12 -38.8343 13 -38.8228 14 -38.8228 15 -38.8228 16 -38.8228 17 -95.0136 18 -95.0136 19 -95.0136 20 -95.0136 21 -94.6894 22 -94.6894 23 -94.6894 24 -94.6894 25 -93.7589 26 -93.7589 27 -93.2140 28 -93.2140 29 -93.0896 30 -93.0896 31 -93.0896 32 -93.0896 33 -74.2724 34 -74.2724 35 -74.2724 36 -74.2724 37 -74.5337 38 -74.5337 39 -74.5337 40 -74.5337 41 -74.4868 42 -74.4868 43 -74.4868 44 -74.4868 45 -74.6918 46 -74.6918 47 -74.6918 48 -74.6918 49 -74.4075 50 -74.4075 51 -74.4075 52 -74.4075 53 -74.3610 54 -74.3609 55 -74.3610 56 -74.3609 57 -74.6020 58 -74.6020 59 -74.6020 60 -74.6020 61 -74.0254 62 -74.0254 63 -74.0254 64 -74.0254 65 -75.0214 66 -75.0214 67 -74.6674 68 -74.6674 69 -74.9349 70 -74.9349 71 -74.9349 72 -74.9349 73 -74.6923 74 -74.6923 75 -74.6923 76 -74.6923 77 -75.2548 78 -75.2548 79 -75.2548 80 -75.2548 81 -74.9393 82 -74.9393 83 -74.9393 84 -74.9393 85 -74.9170 86 -74.9170 87 -38.5130 88 -38.5130 89 -38.9384 90 -38.9384 91 -37.8041 92 -37.8041 93 -38.7519 94 -38.7519 95 -38.0626 96 -38.0627 97 -38.0626 98 -38.0627 99 -38.4067 100 -38.4068 101 -38.4067 102 -38.4068 103 -38.1007 104 -38.1008 105 -38.1007 106 -38.1008 107 -38.3048 108 -38.3049 109 -38.3048 110 -38.3049 111 -38.9435 112 -38.9435 113 -38.9435 114 -38.9435 115 -38.7559 116 -38.7559 117 -38.7559 118 -38.7559 119 -38.4296 120 -38.4296 121 -38.4296 122 -38.4296 123 -38.2434 124 -38.2434 125 -38.2434 126 -38.2434 127 -38.4103 128 -38.4103 129 -38.5489 130 -38.5489 E-fermi : -0.0427 XC(G=0): -8.6700 alpha+bet : -7.9206 Fermi energy: -0.0427274501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9868 2.00000 2 -27.9868 2.00000 3 -27.6463 2.00000 4 -27.6463 2.00000 5 -27.5479 2.00000 6 -27.5478 2.00000 7 -27.5415 2.00000 8 -27.5414 2.00000 9 -23.4699 2.00000 10 -23.4604 2.00000 11 -23.4010 2.00000 12 -23.3977 2.00000 13 -23.1183 2.00000 14 -23.1128 2.00000 15 -23.0582 2.00000 16 -23.0534 2.00000 17 -20.0096 2.00000 18 -19.9769 2.00000 19 -19.9443 2.00000 20 -19.9064 2.00000 21 -19.7713 2.00000 22 -19.7478 2.00000 23 -19.7325 2.00000 24 -19.7324 2.00000 25 -19.6862 2.00000 26 -19.6602 2.00000 27 -19.6318 2.00000 28 -19.6301 2.00000 29 -19.5550 2.00000 30 -19.5488 2.00000 31 -19.5376 2.00000 32 -19.5326 2.00000 33 -19.5252 2.00000 34 -19.4974 2.00000 35 -19.4940 2.00000 36 -19.4839 2.00000 37 -19.3037 2.00000 38 -19.2733 2.00000 39 -19.2240 2.00000 40 -19.2238 2.00000 41 -19.2097 2.00000 42 -19.1998 2.00000 43 -19.1804 2.00000 44 -19.1790 2.00000 45 -19.1722 2.00000 46 -19.1706 2.00000 47 -19.1162 2.00000 48 -19.0982 2.00000 49 -19.0850 2.00000 50 -19.0505 2.00000 51 -18.9606 2.00000 52 -18.9267 2.00000 53 -18.9204 2.00000 54 -18.9182 2.00000 55 -18.8771 2.00000 56 -18.8636 2.00000 57 -18.8601 2.00000 58 -18.8598 2.00000 59 -18.8220 2.00000 60 -18.8020 2.00000 61 -18.7655 2.00000 62 -18.7421 2.00000 63 -13.4350 2.00000 64 -13.4335 2.00000 65 -12.8717 2.00000 66 -12.8661 2.00000 67 -12.8056 2.00000 68 -12.8026 2.00000 69 -12.7282 2.00000 70 -12.7258 2.00000 71 -11.5000 2.00000 72 -11.4998 2.00000 73 -11.4934 2.00000 74 -11.4911 2.00000 75 -11.4608 2.00000 76 -11.4608 2.00000 77 -11.1842 2.00000 78 -11.1794 2.00000 79 -11.1599 2.00000 80 -11.1546 2.00000 81 -11.1524 2.00000 82 -11.1494 2.00000 83 -11.1285 2.00000 84 -11.1233 2.00000 85 -11.0978 2.00000 86 -11.0938 2.00000 87 -11.0679 2.00000 88 -11.0639 2.00000 89 -11.0449 2.00000 90 -11.0404 2.00000 91 -11.0382 2.00000 92 -11.0381 2.00000 93 -11.0284 2.00000 94 -11.0265 2.00000 95 -9.4816 2.00000 96 -9.3054 2.00000 97 -9.2747 2.00000 98 -9.0989 2.00000 99 -9.0652 2.00000 100 -8.8237 2.00000 101 -8.8160 2.00000 102 -8.6677 2.00000 103 -8.0768 2.00000 104 -7.9209 2.00000 105 -7.8538 2.00000 106 -7.7009 2.00000 107 -7.6930 2.00000 108 -7.6603 2.00000 109 -7.6340 2.00000 110 -7.5991 2.00000 111 -7.5860 2.00000 112 -7.5136 2.00000 113 -7.4755 2.00000 114 -7.4536 2.00000 115 -7.4302 2.00000 116 -7.4242 2.00000 117 -7.3996 2.00000 118 -7.3369 2.00000 119 -7.3258 2.00000 120 -7.2953 2.00000 121 -7.2444 2.00000 122 -7.1778 2.00000 123 -7.1635 2.00000 124 -7.0568 2.00000 125 -7.0244 2.00000 126 -6.9617 2.00000 127 -6.9543 2.00000 128 -6.8552 2.00000 129 -6.7883 2.00000 130 -6.7383 2.00000 131 -6.6494 2.00000 132 -6.6469 2.00000 133 -6.6339 2.00000 134 -6.5944 2.00000 135 -6.5623 2.00000 136 -6.5194 2.00000 137 -6.3755 2.00000 138 -6.3671 2.00000 139 -6.3405 2.00000 140 -6.2398 2.00000 141 -6.2144 2.00000 142 -6.2013 2.00000 143 -6.0921 2.00000 144 -6.0818 2.00000 145 -5.9402 2.00000 146 -5.9393 2.00000 147 -5.7493 2.00000 148 -5.7069 2.00000 149 -5.3526 2.00000 150 -5.3174 2.00000 151 -5.1713 2.00000 152 -5.1463 2.00000 153 -4.9478 2.00000 154 -4.8664 2.00000 155 -4.8632 2.00000 156 -4.8560 2.00000 157 -4.7812 2.00000 158 -4.6862 2.00000 159 -4.6259 2.00000 160 -4.5935 2.00000 161 -4.5832 2.00000 162 -4.5253 2.00000 163 -4.4467 2.00000 164 -4.4281 2.00000 165 -4.3371 2.00000 166 -4.3031 2.00000 167 -4.1405 2.00000 168 -4.1268 2.00000 169 -3.8209 2.00000 170 -3.7492 2.00000 171 -3.7352 2.00000 172 -3.7000 2.00000 173 -3.6498 2.00000 174 -3.6083 2.00000 175 -3.5360 2.00000 176 -3.4995 2.00000 177 -3.4731 2.00000 178 -3.4512 2.00000 179 -3.4206 2.00000 180 -3.3598 2.00000 181 -3.2770 2.00000 182 -3.2618 2.00000 183 -3.2479 2.00000 184 -3.2338 2.00000 185 -3.2096 2.00000 186 -3.1876 2.00000 187 -3.1815 2.00000 188 -3.1438 2.00000 189 -3.1337 2.00000 190 -3.1009 2.00000 191 -3.0659 2.00000 192 -2.9959 2.00000 193 -2.9813 2.00000 194 -2.9732 2.00000 195 -2.9114 2.00000 196 -2.8629 2.00000 197 -2.8317 2.00000 198 -2.8316 2.00000 199 -2.8215 2.00000 200 -2.7568 2.00000 201 -2.7446 2.00000 202 -2.6870 2.00000 203 -2.5844 2.00000 204 -2.5736 2.00000 205 -2.5605 2.00000 206 -2.5302 2.00000 207 -2.5245 2.00000 208 -2.5024 2.00000 209 -2.4048 2.00000 210 -2.3843 2.00000 211 -2.3262 2.00000 212 -2.2883 2.00000 213 -2.2726 2.00000 214 -2.2429 2.00000 215 -2.2285 2.00000 216 -2.2215 2.00000 217 -2.1572 2.00000 218 -2.1223 2.00000 219 -2.0811 2.00000 220 -2.0087 2.00000 221 -1.9599 2.00000 222 -1.9494 2.00000 223 -1.9022 2.00000 224 -1.7727 2.00000 225 -1.7724 2.00000 226 -1.7493 2.00000 227 -1.7390 2.00000 228 -1.7007 2.00000 229 -1.5909 2.00000 230 -1.5792 2.00000 231 -1.5517 2.00000 232 -1.5394 2.00000 233 -1.5068 2.00000 234 -1.4938 2.00000 235 -1.4081 2.00000 236 -1.3869 2.00000 237 -1.3293 2.00000 238 -1.2733 2.00000 239 -1.2526 2.00000 240 -1.2336 2.00000 241 -1.2107 2.00000 242 -1.1941 2.00000 243 -1.1924 2.00000 244 -1.1857 2.00000 245 -1.1417 2.00000 246 -1.0951 2.00000 247 -1.0887 2.00000 248 -1.0627 2.00000 249 -1.0594 2.00000 250 -1.0440 2.00000 251 -1.0368 2.00000 252 -0.9731 2.00000 253 -0.9658 2.00000 254 -0.9598 2.00000 255 -0.9492 2.00000 256 -0.9204 2.00000 257 -0.9089 2.00000 258 -0.8834 2.00000 259 -0.8796 2.00000 260 -0.8676 2.00000 261 -0.8526 2.00000 262 -0.8493 2.00000 263 -0.8323 2.00000 264 -0.8244 2.00000 265 -0.8133 2.00000 266 -0.8096 2.00000 267 -0.7436 2.00000 268 -0.7353 2.00000 269 -0.7109 2.00000 270 -0.7093 2.00000 271 -0.6661 2.00000 272 -0.6504 2.00000 273 -0.6469 2.00000 274 -0.6422 2.00000 275 -0.5721 2.00000 276 -0.5542 2.00000 277 -0.5429 2.00000 278 -0.5423 2.00000 279 -0.3603 2.00000 280 -0.3466 2.00000 281 4.6572 0.00000 282 5.7876 0.00000 283 6.0076 0.00000 284 6.2926 0.00000 285 6.4097 0.00000 286 6.5988 0.00000 287 6.6345 0.00000 288 6.7267 0.00000 289 6.8747 0.00000 290 6.9294 0.00000 291 7.0753 0.00000 292 7.1452 0.00000 293 7.1469 0.00000 294 7.2230 0.00000 295 7.3163 0.00000 296 7.3259 0.00000 297 7.3785 0.00000 298 7.4266 0.00000 299 7.6092 0.00000 300 7.6594 0.00000 301 7.6688 0.00000 302 7.6971 0.00000 303 7.7763 0.00000 304 7.7814 0.00000 305 7.7816 0.00000 306 7.8122 0.00000 307 7.8373 0.00000 308 7.9111 0.00000 309 7.9394 0.00000 310 8.0025 0.00000 311 8.0142 0.00000 312 8.0370 0.00000 313 8.0489 0.00000 314 8.0962 0.00000 315 8.1425 0.00000 316 8.1552 0.00000 317 8.1604 0.00000 318 8.1768 0.00000 319 8.2178 0.00000 320 8.2738 0.00000 321 8.2782 0.00000 322 8.2802 0.00000 323 8.3349 0.00000 324 8.4300 0.00000 325 8.4320 0.00000 326 8.4364 0.00000 327 8.4845 0.00000 328 8.4993 0.00000 329 8.5287 0.00000 330 8.6168 0.00000 331 8.6634 0.00000 332 8.6741 0.00000 333 8.6863 0.00000 334 8.6958 0.00000 335 8.7414 0.00000 336 8.7683 0.00000 337 8.7999 0.00000 338 8.8028 0.00000 339 8.9279 0.00000 340 8.9322 0.00000 341 8.9328 0.00000 342 8.9624 0.00000 343 8.9945 0.00000 344 9.0084 0.00000 345 9.0399 0.00000 346 9.0505 0.00000 347 9.1235 0.00000 348 9.1618 0.00000 349 9.1775 0.00000 350 9.2098 0.00000 351 9.2460 0.00000 352 9.2598 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9868 2.00000 2 -27.9868 2.00000 3 -27.6463 2.00000 4 -27.6463 2.00000 5 -27.5479 2.00000 6 -27.5479 2.00000 7 -27.5414 2.00000 8 -27.5414 2.00000 9 -23.4691 2.00000 10 -23.4612 2.00000 11 -23.4018 2.00000 12 -23.3969 2.00000 13 -23.1188 2.00000 14 -23.1122 2.00000 15 -23.0576 2.00000 16 -23.0540 2.00000 17 -20.0095 2.00000 18 -19.9772 2.00000 19 -19.9439 2.00000 20 -19.9072 2.00000 21 -19.7681 2.00000 22 -19.7470 2.00000 23 -19.7359 2.00000 24 -19.7325 2.00000 25 -19.6864 2.00000 26 -19.6586 2.00000 27 -19.6326 2.00000 28 -19.6320 2.00000 29 -19.5531 2.00000 30 -19.5504 2.00000 31 -19.5421 2.00000 32 -19.5291 2.00000 33 -19.5233 2.00000 34 -19.4999 2.00000 35 -19.4884 2.00000 36 -19.4869 2.00000 37 -19.3010 2.00000 38 -19.2756 2.00000 39 -19.2282 2.00000 40 -19.2198 2.00000 41 -19.2118 2.00000 42 -19.2015 2.00000 43 -19.1843 2.00000 44 -19.1762 2.00000 45 -19.1711 2.00000 46 -19.1695 2.00000 47 -19.1103 2.00000 48 -19.1033 2.00000 49 -19.0781 2.00000 50 -19.0562 2.00000 51 -18.9602 2.00000 52 -18.9268 2.00000 53 -18.9212 2.00000 54 -18.9184 2.00000 55 -18.8777 2.00000 56 -18.8627 2.00000 57 -18.8606 2.00000 58 -18.8589 2.00000 59 -18.8219 2.00000 60 -18.8020 2.00000 61 -18.7656 2.00000 62 -18.7422 2.00000 63 -13.4343 2.00000 64 -13.4342 2.00000 65 -12.8693 2.00000 66 -12.8687 2.00000 67 -12.8044 2.00000 68 -12.8038 2.00000 69 -12.7271 2.00000 70 -12.7265 2.00000 71 -11.5002 2.00000 72 -11.4998 2.00000 73 -11.4927 2.00000 74 -11.4918 2.00000 75 -11.4609 2.00000 76 -11.4607 2.00000 77 -11.1821 2.00000 78 -11.1819 2.00000 79 -11.1596 2.00000 80 -11.1595 2.00000 81 -11.1481 2.00000 82 -11.1479 2.00000 83 -11.1270 2.00000 84 -11.1267 2.00000 85 -11.0954 2.00000 86 -11.0953 2.00000 87 -11.0659 2.00000 88 -11.0658 2.00000 89 -11.0431 2.00000 90 -11.0427 2.00000 91 -11.0384 2.00000 92 -11.0382 2.00000 93 -11.0274 2.00000 94 -11.0273 2.00000 95 -9.4724 2.00000 96 -9.3281 2.00000 97 -9.2607 2.00000 98 -9.1305 2.00000 99 -9.0090 2.00000 100 -8.8760 2.00000 101 -8.7871 2.00000 102 -8.6712 2.00000 103 -8.0638 2.00000 104 -7.9453 2.00000 105 -7.8557 2.00000 106 -7.6994 2.00000 107 -7.6797 2.00000 108 -7.6577 2.00000 109 -7.6271 2.00000 110 -7.6216 2.00000 111 -7.5539 2.00000 112 -7.5417 2.00000 113 -7.4695 2.00000 114 -7.4355 2.00000 115 -7.4241 2.00000 116 -7.4213 2.00000 117 -7.3747 2.00000 118 -7.3679 2.00000 119 -7.3156 2.00000 120 -7.3062 2.00000 121 -7.2323 2.00000 122 -7.1800 2.00000 123 -7.1485 2.00000 124 -7.0794 2.00000 125 -7.0136 2.00000 126 -6.9950 2.00000 127 -6.9627 2.00000 128 -6.9203 2.00000 129 -6.7399 2.00000 130 -6.7093 2.00000 131 -6.6811 2.00000 132 -6.6448 2.00000 133 -6.6081 2.00000 134 -6.5694 2.00000 135 -6.5557 2.00000 136 -6.5187 2.00000 137 -6.4226 2.00000 138 -6.3506 2.00000 139 -6.3390 2.00000 140 -6.2333 2.00000 141 -6.2252 2.00000 142 -6.2024 2.00000 143 -6.0867 2.00000 144 -6.0844 2.00000 145 -5.9474 2.00000 146 -5.9303 2.00000 147 -5.7397 2.00000 148 -5.7166 2.00000 149 -5.3426 2.00000 150 -5.3244 2.00000 151 -5.1928 2.00000 152 -5.1422 2.00000 153 -4.9174 2.00000 154 -4.9018 2.00000 155 -4.8567 2.00000 156 -4.8000 2.00000 157 -4.7720 2.00000 158 -4.7324 2.00000 159 -4.6090 2.00000 160 -4.5919 2.00000 161 -4.5680 2.00000 162 -4.5492 2.00000 163 -4.4421 2.00000 164 -4.4318 2.00000 165 -4.3297 2.00000 166 -4.3278 2.00000 167 -4.1493 2.00000 168 -4.1218 2.00000 169 -3.8314 2.00000 170 -3.7641 2.00000 171 -3.7145 2.00000 172 -3.6966 2.00000 173 -3.6406 2.00000 174 -3.6122 2.00000 175 -3.5583 2.00000 176 -3.5171 2.00000 177 -3.4647 2.00000 178 -3.4551 2.00000 179 -3.4095 2.00000 180 -3.3810 2.00000 181 -3.2691 2.00000 182 -3.2538 2.00000 183 -3.2329 2.00000 184 -3.2267 2.00000 185 -3.1913 2.00000 186 -3.1770 2.00000 187 -3.1711 2.00000 188 -3.1692 2.00000 189 -3.1316 2.00000 190 -3.1024 2.00000 191 -3.0693 2.00000 192 -2.9895 2.00000 193 -2.9830 2.00000 194 -2.9531 2.00000 195 -2.9251 2.00000 196 -2.8918 2.00000 197 -2.8722 2.00000 198 -2.8278 2.00000 199 -2.7982 2.00000 200 -2.7380 2.00000 201 -2.7123 2.00000 202 -2.7010 2.00000 203 -2.5775 2.00000 204 -2.5654 2.00000 205 -2.5515 2.00000 206 -2.5373 2.00000 207 -2.5241 2.00000 208 -2.5083 2.00000 209 -2.4160 2.00000 210 -2.3801 2.00000 211 -2.3107 2.00000 212 -2.3088 2.00000 213 -2.2574 2.00000 214 -2.2497 2.00000 215 -2.2168 2.00000 216 -2.2080 2.00000 217 -2.1658 2.00000 218 -2.1290 2.00000 219 -2.1133 2.00000 220 -1.9955 2.00000 221 -1.9705 2.00000 222 -1.9428 2.00000 223 -1.8920 2.00000 224 -1.7825 2.00000 225 -1.7792 2.00000 226 -1.7470 2.00000 227 -1.7284 2.00000 228 -1.7177 2.00000 229 -1.5859 2.00000 230 -1.5835 2.00000 231 -1.5385 2.00000 232 -1.5346 2.00000 233 -1.5160 2.00000 234 -1.4630 2.00000 235 -1.4086 2.00000 236 -1.4006 2.00000 237 -1.3299 2.00000 238 -1.2692 2.00000 239 -1.2688 2.00000 240 -1.2245 2.00000 241 -1.2214 2.00000 242 -1.1938 2.00000 243 -1.1847 2.00000 244 -1.1671 2.00000 245 -1.1363 2.00000 246 -1.1118 2.00000 247 -1.0971 2.00000 248 -1.0882 2.00000 249 -1.0519 2.00000 250 -1.0244 2.00000 251 -1.0189 2.00000 252 -1.0060 2.00000 253 -0.9802 2.00000 254 -0.9632 2.00000 255 -0.9336 2.00000 256 -0.9243 2.00000 257 -0.9217 2.00000 258 -0.8937 2.00000 259 -0.8885 2.00000 260 -0.8632 2.00000 261 -0.8591 2.00000 262 -0.8240 2.00000 263 -0.8172 2.00000 264 -0.8014 2.00000 265 -0.7926 2.00000 266 -0.7786 2.00000 267 -0.7713 2.00000 268 -0.7456 2.00000 269 -0.7217 2.00000 270 -0.7215 2.00000 271 -0.6841 2.00000 272 -0.6560 2.00000 273 -0.6540 2.00000 274 -0.6334 2.00000 275 -0.5759 2.00000 276 -0.5645 2.00000 277 -0.5612 2.00000 278 -0.4884 2.00000 279 -0.3688 2.00000 280 -0.3579 2.00000 281 5.0039 0.00000 282 5.1862 0.00000 283 6.1077 0.00000 284 6.1940 0.00000 285 6.4253 0.00000 286 6.6090 0.00000 287 6.6516 0.00000 288 6.7864 0.00000 289 6.9265 0.00000 290 7.0323 0.00000 291 7.1123 0.00000 292 7.2047 0.00000 293 7.2820 0.00000 294 7.3028 0.00000 295 7.3216 0.00000 296 7.3671 0.00000 297 7.3902 0.00000 298 7.5012 0.00000 299 7.5641 0.00000 300 7.5682 0.00000 301 7.6367 0.00000 302 7.6387 0.00000 303 7.7177 0.00000 304 7.7692 0.00000 305 7.7811 0.00000 306 7.8013 0.00000 307 7.8875 0.00000 308 7.9145 0.00000 309 7.9196 0.00000 310 7.9604 0.00000 311 7.9651 0.00000 312 8.0058 0.00000 313 8.0441 0.00000 314 8.0527 0.00000 315 8.0876 0.00000 316 8.1026 0.00000 317 8.1505 0.00000 318 8.2011 0.00000 319 8.2229 0.00000 320 8.2510 0.00000 321 8.3111 0.00000 322 8.3258 0.00000 323 8.3589 0.00000 324 8.4029 0.00000 325 8.4459 0.00000 326 8.4617 0.00000 327 8.4907 0.00000 328 8.4969 0.00000 329 8.5356 0.00000 330 8.5465 0.00000 331 8.5778 0.00000 332 8.6468 0.00000 333 8.6537 0.00000 334 8.7128 0.00000 335 8.7283 0.00000 336 8.7966 0.00000 337 8.8033 0.00000 338 8.8481 0.00000 339 8.8676 0.00000 340 8.9443 0.00000 341 8.9505 0.00000 342 8.9852 0.00000 343 8.9890 0.00000 344 9.0211 0.00000 345 9.0255 0.00000 346 9.0405 0.00000 347 9.1397 0.00000 348 9.1816 0.00000 349 9.1985 0.00000 350 9.2083 0.00000 351 9.2393 0.00000 352 9.2555 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9868 2.00000 2 -27.9868 2.00000 3 -27.6463 2.00000 4 -27.6463 2.00000 5 -27.5479 2.00000 6 -27.5478 2.00000 7 -27.5415 2.00000 8 -27.5414 2.00000 9 -23.4684 2.00000 10 -23.4620 2.00000 11 -23.4027 2.00000 12 -23.3961 2.00000 13 -23.1194 2.00000 14 -23.1117 2.00000 15 -23.0571 2.00000 16 -23.0546 2.00000 17 -20.0100 2.00000 18 -19.9766 2.00000 19 -19.9440 2.00000 20 -19.9069 2.00000 21 -19.7648 2.00000 22 -19.7471 2.00000 23 -19.7372 2.00000 24 -19.7347 2.00000 25 -19.6868 2.00000 26 -19.6571 2.00000 27 -19.6347 2.00000 28 -19.6325 2.00000 29 -19.5516 2.00000 30 -19.5496 2.00000 31 -19.5476 2.00000 32 -19.5256 2.00000 33 -19.5213 2.00000 34 -19.5028 2.00000 35 -19.4885 2.00000 36 -19.4857 2.00000 37 -19.2972 2.00000 38 -19.2777 2.00000 39 -19.2336 2.00000 40 -19.2155 2.00000 41 -19.2147 2.00000 42 -19.2027 2.00000 43 -19.1859 2.00000 44 -19.1737 2.00000 45 -19.1707 2.00000 46 -19.1697 2.00000 47 -19.1072 2.00000 48 -19.1016 2.00000 49 -19.0737 2.00000 50 -19.0631 2.00000 51 -18.9606 2.00000 52 -18.9260 2.00000 53 -18.9214 2.00000 54 -18.9192 2.00000 55 -18.8783 2.00000 56 -18.8620 2.00000 57 -18.8609 2.00000 58 -18.8582 2.00000 59 -18.8218 2.00000 60 -18.8020 2.00000 61 -18.7659 2.00000 62 -18.7423 2.00000 63 -13.4350 2.00000 64 -13.4335 2.00000 65 -12.8714 2.00000 66 -12.8667 2.00000 67 -12.8049 2.00000 68 -12.8029 2.00000 69 -12.7285 2.00000 70 -12.7252 2.00000 71 -11.5006 2.00000 72 -11.4996 2.00000 73 -11.4925 2.00000 74 -11.4920 2.00000 75 -11.4609 2.00000 76 -11.4607 2.00000 77 -11.1839 2.00000 78 -11.1796 2.00000 79 -11.1595 2.00000 80 -11.1556 2.00000 81 -11.1531 2.00000 82 -11.1489 2.00000 83 -11.1292 2.00000 84 -11.1228 2.00000 85 -11.0973 2.00000 86 -11.0948 2.00000 87 -11.0681 2.00000 88 -11.0636 2.00000 89 -11.0453 2.00000 90 -11.0398 2.00000 91 -11.0389 2.00000 92 -11.0377 2.00000 93 -11.0284 2.00000 94 -11.0266 2.00000 95 -9.4815 2.00000 96 -9.2991 2.00000 97 -9.2651 2.00000 98 -9.1154 2.00000 99 -9.0374 2.00000 100 -8.8621 2.00000 101 -8.8515 2.00000 102 -8.6163 2.00000 103 -8.0684 2.00000 104 -7.9352 2.00000 105 -7.8610 2.00000 106 -7.7101 2.00000 107 -7.6956 2.00000 108 -7.6543 2.00000 109 -7.6290 2.00000 110 -7.6074 2.00000 111 -7.5999 2.00000 112 -7.4794 2.00000 113 -7.4529 2.00000 114 -7.4487 2.00000 115 -7.4317 2.00000 116 -7.4131 2.00000 117 -7.3900 2.00000 118 -7.3465 2.00000 119 -7.3076 2.00000 120 -7.2951 2.00000 121 -7.2304 2.00000 122 -7.2103 2.00000 123 -7.1890 2.00000 124 -7.0811 2.00000 125 -7.0169 2.00000 126 -6.9636 2.00000 127 -6.9532 2.00000 128 -6.8831 2.00000 129 -6.8164 2.00000 130 -6.7459 2.00000 131 -6.6382 2.00000 132 -6.6269 2.00000 133 -6.6074 2.00000 134 -6.5633 2.00000 135 -6.5349 2.00000 136 -6.5317 2.00000 137 -6.4215 2.00000 138 -6.3617 2.00000 139 -6.3486 2.00000 140 -6.2292 2.00000 141 -6.2229 2.00000 142 -6.1951 2.00000 143 -6.0963 2.00000 144 -6.0782 2.00000 145 -5.9577 2.00000 146 -5.9177 2.00000 147 -5.7305 2.00000 148 -5.7264 2.00000 149 -5.3731 2.00000 150 -5.2761 2.00000 151 -5.2138 2.00000 152 -5.1388 2.00000 153 -4.9443 2.00000 154 -4.9029 2.00000 155 -4.8157 2.00000 156 -4.7954 2.00000 157 -4.7901 2.00000 158 -4.6872 2.00000 159 -4.6617 2.00000 160 -4.5804 2.00000 161 -4.5526 2.00000 162 -4.5429 2.00000 163 -4.5113 2.00000 164 -4.3746 2.00000 165 -4.3436 2.00000 166 -4.3340 2.00000 167 -4.1546 2.00000 168 -4.1167 2.00000 169 -3.8466 2.00000 170 -3.7395 2.00000 171 -3.7356 2.00000 172 -3.6906 2.00000 173 -3.6402 2.00000 174 -3.6329 2.00000 175 -3.5183 2.00000 176 -3.5061 2.00000 177 -3.4976 2.00000 178 -3.4228 2.00000 179 -3.4075 2.00000 180 -3.4043 2.00000 181 -3.2945 2.00000 182 -3.2705 2.00000 183 -3.2333 2.00000 184 -3.2193 2.00000 185 -3.1983 2.00000 186 -3.1762 2.00000 187 -3.1643 2.00000 188 -3.1554 2.00000 189 -3.1046 2.00000 190 -3.0990 2.00000 191 -3.0768 2.00000 192 -3.0144 2.00000 193 -2.9991 2.00000 194 -2.9390 2.00000 195 -2.9128 2.00000 196 -2.8837 2.00000 197 -2.8612 2.00000 198 -2.8147 2.00000 199 -2.7887 2.00000 200 -2.7323 2.00000 201 -2.7310 2.00000 202 -2.6800 2.00000 203 -2.5846 2.00000 204 -2.5747 2.00000 205 -2.5590 2.00000 206 -2.5439 2.00000 207 -2.5275 2.00000 208 -2.4907 2.00000 209 -2.4277 2.00000 210 -2.3784 2.00000 211 -2.3309 2.00000 212 -2.2737 2.00000 213 -2.2672 2.00000 214 -2.2568 2.00000 215 -2.2061 2.00000 216 -2.2023 2.00000 217 -2.1986 2.00000 218 -2.1055 2.00000 219 -2.0723 2.00000 220 -2.0230 2.00000 221 -1.9554 2.00000 222 -1.9529 2.00000 223 -1.9052 2.00000 224 -1.7942 2.00000 225 -1.7707 2.00000 226 -1.7668 2.00000 227 -1.7460 2.00000 228 -1.7034 2.00000 229 -1.5921 2.00000 230 -1.5682 2.00000 231 -1.5428 2.00000 232 -1.5225 2.00000 233 -1.5209 2.00000 234 -1.4572 2.00000 235 -1.4074 2.00000 236 -1.3955 2.00000 237 -1.3425 2.00000 238 -1.2673 2.00000 239 -1.2588 2.00000 240 -1.2572 2.00000 241 -1.2327 2.00000 242 -1.1971 2.00000 243 -1.1758 2.00000 244 -1.1708 2.00000 245 -1.1354 2.00000 246 -1.1165 2.00000 247 -1.0731 2.00000 248 -1.0700 2.00000 249 -1.0589 2.00000 250 -1.0381 2.00000 251 -1.0165 2.00000 252 -1.0021 2.00000 253 -0.9620 2.00000 254 -0.9573 2.00000 255 -0.9519 2.00000 256 -0.9087 2.00000 257 -0.9074 2.00000 258 -0.8911 2.00000 259 -0.8909 2.00000 260 -0.8860 2.00000 261 -0.8761 2.00000 262 -0.8407 2.00000 263 -0.8322 2.00000 264 -0.8078 2.00000 265 -0.7825 2.00000 266 -0.7753 2.00000 267 -0.7725 2.00000 268 -0.7176 2.00000 269 -0.7173 2.00000 270 -0.7007 2.00000 271 -0.6809 2.00000 272 -0.6808 2.00000 273 -0.6551 2.00000 274 -0.6337 2.00000 275 -0.5868 2.00000 276 -0.5638 2.00000 277 -0.5617 2.00000 278 -0.4938 2.00000 279 -0.3653 2.00000 280 -0.3502 2.00000 281 5.1843 0.00000 282 5.4029 0.00000 283 5.4551 0.00000 284 5.9862 0.00000 285 6.5522 0.00000 286 6.6598 0.00000 287 6.8788 0.00000 288 6.9406 0.00000 289 6.9612 0.00000 290 7.1012 0.00000 291 7.1198 0.00000 292 7.1475 0.00000 293 7.2828 0.00000 294 7.3564 0.00000 295 7.3779 0.00000 296 7.3798 0.00000 297 7.4059 0.00000 298 7.4497 0.00000 299 7.4529 0.00000 300 7.5432 0.00000 301 7.5814 0.00000 302 7.7420 0.00000 303 7.7462 0.00000 304 7.7657 0.00000 305 7.8009 0.00000 306 7.8425 0.00000 307 7.8492 0.00000 308 7.9121 0.00000 309 7.9173 0.00000 310 7.9452 0.00000 311 7.9801 0.00000 312 7.9923 0.00000 313 8.0370 0.00000 314 8.0550 0.00000 315 8.0756 0.00000 316 8.0891 0.00000 317 8.1462 0.00000 318 8.1465 0.00000 319 8.1834 0.00000 320 8.2487 0.00000 321 8.2540 0.00000 322 8.2673 0.00000 323 8.4074 0.00000 324 8.4093 0.00000 325 8.4377 0.00000 326 8.4578 0.00000 327 8.4969 0.00000 328 8.5095 0.00000 329 8.5743 0.00000 330 8.5860 0.00000 331 8.6325 0.00000 332 8.6977 0.00000 333 8.6998 0.00000 334 8.7437 0.00000 335 8.7474 0.00000 336 8.7778 0.00000 337 8.7925 0.00000 338 8.8075 0.00000 339 8.8216 0.00000 340 8.8444 0.00000 341 8.9052 0.00000 342 8.9107 0.00000 343 8.9272 0.00000 344 9.0325 0.00000 345 9.0593 0.00000 346 9.0608 0.00000 347 9.0660 0.00000 348 9.0985 0.00000 349 9.1391 0.00000 350 9.2025 0.00000 351 9.2423 0.00000 352 9.2489 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9868 2.00000 2 -27.9868 2.00000 3 -27.6463 2.00000 4 -27.6463 2.00000 5 -27.5479 2.00000 6 -27.5478 2.00000 7 -27.5415 2.00000 8 -27.5414 2.00000 9 -23.4696 2.00000 10 -23.4601 2.00000 11 -23.4008 2.00000 12 -23.3976 2.00000 13 -23.1186 2.00000 14 -23.1131 2.00000 15 -23.0583 2.00000 16 -23.0535 2.00000 17 -20.0176 2.00000 18 -19.9868 2.00000 19 -19.9371 2.00000 20 -19.8964 2.00000 21 -19.7651 2.00000 22 -19.7558 2.00000 23 -19.7302 2.00000 24 -19.7294 2.00000 25 -19.6800 2.00000 26 -19.6650 2.00000 27 -19.6320 2.00000 28 -19.6291 2.00000 29 -19.5552 2.00000 30 -19.5485 2.00000 31 -19.5481 2.00000 32 -19.5452 2.00000 33 -19.5205 2.00000 34 -19.4928 2.00000 35 -19.4862 2.00000 36 -19.4779 2.00000 37 -19.3000 2.00000 38 -19.2722 2.00000 39 -19.2240 2.00000 40 -19.2236 2.00000 41 -19.2092 2.00000 42 -19.1995 2.00000 43 -19.1826 2.00000 44 -19.1815 2.00000 45 -19.1711 2.00000 46 -19.1587 2.00000 47 -19.1114 2.00000 48 -19.0991 2.00000 49 -19.0931 2.00000 50 -19.0553 2.00000 51 -18.9594 2.00000 52 -18.9294 2.00000 53 -18.9216 2.00000 54 -18.9209 2.00000 55 -18.8773 2.00000 56 -18.8644 2.00000 57 -18.8634 2.00000 58 -18.8599 2.00000 59 -18.8212 2.00000 60 -18.8010 2.00000 61 -18.7654 2.00000 62 -18.7422 2.00000 63 -13.4373 2.00000 64 -13.4369 2.00000 65 -12.8737 2.00000 66 -12.8686 2.00000 67 -12.7957 2.00000 68 -12.7947 2.00000 69 -12.7287 2.00000 70 -12.7245 2.00000 71 -11.5010 2.00000 72 -11.5003 2.00000 73 -11.4935 2.00000 74 -11.4916 2.00000 75 -11.4643 2.00000 76 -11.4638 2.00000 77 -11.1844 2.00000 78 -11.1797 2.00000 79 -11.1604 2.00000 80 -11.1549 2.00000 81 -11.1521 2.00000 82 -11.1493 2.00000 83 -11.1301 2.00000 84 -11.1241 2.00000 85 -11.0976 2.00000 86 -11.0936 2.00000 87 -11.0680 2.00000 88 -11.0636 2.00000 89 -11.0440 2.00000 90 -11.0407 2.00000 91 -11.0397 2.00000 92 -11.0382 2.00000 93 -11.0287 2.00000 94 -11.0261 2.00000 95 -9.4422 2.00000 96 -9.2508 2.00000 97 -9.2317 2.00000 98 -9.0953 2.00000 99 -9.0481 2.00000 100 -8.8924 2.00000 101 -8.8873 2.00000 102 -8.7282 2.00000 103 -8.0413 2.00000 104 -7.9716 2.00000 105 -7.9124 2.00000 106 -7.6896 2.00000 107 -7.6845 2.00000 108 -7.6800 2.00000 109 -7.6316 2.00000 110 -7.5939 2.00000 111 -7.5880 2.00000 112 -7.4998 2.00000 113 -7.4847 2.00000 114 -7.4478 2.00000 115 -7.4354 2.00000 116 -7.4158 2.00000 117 -7.3887 2.00000 118 -7.3316 2.00000 119 -7.3055 2.00000 120 -7.2782 2.00000 121 -7.2780 2.00000 122 -7.1817 2.00000 123 -7.1356 2.00000 124 -7.0828 2.00000 125 -7.0285 2.00000 126 -6.9236 2.00000 127 -6.9087 2.00000 128 -6.8966 2.00000 129 -6.7425 2.00000 130 -6.7227 2.00000 131 -6.6828 2.00000 132 -6.6466 2.00000 133 -6.5867 2.00000 134 -6.5836 2.00000 135 -6.5540 2.00000 136 -6.5099 2.00000 137 -6.3957 2.00000 138 -6.3431 2.00000 139 -6.2860 2.00000 140 -6.2755 2.00000 141 -6.2626 2.00000 142 -6.1584 2.00000 143 -6.1318 2.00000 144 -6.1299 2.00000 145 -5.9486 2.00000 146 -5.9288 2.00000 147 -5.7448 2.00000 148 -5.7035 2.00000 149 -5.3583 2.00000 150 -5.2883 2.00000 151 -5.1484 2.00000 152 -5.1281 2.00000 153 -4.9825 2.00000 154 -4.8860 2.00000 155 -4.8339 2.00000 156 -4.8256 2.00000 157 -4.8029 2.00000 158 -4.6709 2.00000 159 -4.6498 2.00000 160 -4.6109 2.00000 161 -4.5814 2.00000 162 -4.5605 2.00000 163 -4.4697 2.00000 164 -4.3689 2.00000 165 -4.3134 2.00000 166 -4.2759 2.00000 167 -4.2319 2.00000 168 -4.2051 2.00000 169 -3.8121 2.00000 170 -3.8023 2.00000 171 -3.7692 2.00000 172 -3.6557 2.00000 173 -3.6050 2.00000 174 -3.5726 2.00000 175 -3.5030 2.00000 176 -3.4588 2.00000 177 -3.4055 2.00000 178 -3.3592 2.00000 179 -3.3552 2.00000 180 -3.3114 2.00000 181 -3.3046 2.00000 182 -3.2636 2.00000 183 -3.2110 2.00000 184 -3.2059 2.00000 185 -3.1908 2.00000 186 -3.1855 2.00000 187 -3.1492 2.00000 188 -3.1476 2.00000 189 -3.1253 2.00000 190 -3.1128 2.00000 191 -3.0730 2.00000 192 -3.0489 2.00000 193 -3.0405 2.00000 194 -2.9735 2.00000 195 -2.9444 2.00000 196 -2.9182 2.00000 197 -2.8944 2.00000 198 -2.8688 2.00000 199 -2.8075 2.00000 200 -2.7754 2.00000 201 -2.7417 2.00000 202 -2.6655 2.00000 203 -2.6321 2.00000 204 -2.6140 2.00000 205 -2.6121 2.00000 206 -2.6022 2.00000 207 -2.5358 2.00000 208 -2.5219 2.00000 209 -2.4003 2.00000 210 -2.3867 2.00000 211 -2.3269 2.00000 212 -2.3081 2.00000 213 -2.2457 2.00000 214 -2.2411 2.00000 215 -2.2047 2.00000 216 -2.1849 2.00000 217 -2.1470 2.00000 218 -2.0280 2.00000 219 -2.0127 2.00000 220 -2.0039 2.00000 221 -1.9597 2.00000 222 -1.9432 2.00000 223 -1.8618 2.00000 224 -1.7818 2.00000 225 -1.7562 2.00000 226 -1.7518 2.00000 227 -1.7470 2.00000 228 -1.7401 2.00000 229 -1.5629 2.00000 230 -1.5587 2.00000 231 -1.5400 2.00000 232 -1.5375 2.00000 233 -1.5150 2.00000 234 -1.4811 2.00000 235 -1.4310 2.00000 236 -1.4088 2.00000 237 -1.3316 2.00000 238 -1.2981 2.00000 239 -1.2660 2.00000 240 -1.2330 2.00000 241 -1.2048 2.00000 242 -1.1907 2.00000 243 -1.1741 2.00000 244 -1.1716 2.00000 245 -1.1448 2.00000 246 -1.1116 2.00000 247 -1.0820 2.00000 248 -1.0682 2.00000 249 -1.0478 2.00000 250 -1.0335 2.00000 251 -1.0020 2.00000 252 -0.9883 2.00000 253 -0.9638 2.00000 254 -0.9489 2.00000 255 -0.9418 2.00000 256 -0.9268 2.00000 257 -0.9109 2.00000 258 -0.9108 2.00000 259 -0.8988 2.00000 260 -0.8900 2.00000 261 -0.8675 2.00000 262 -0.8586 2.00000 263 -0.8437 2.00000 264 -0.8303 2.00000 265 -0.8082 2.00000 266 -0.7935 2.00000 267 -0.7534 2.00000 268 -0.7519 2.00000 269 -0.7363 2.00000 270 -0.7230 2.00000 271 -0.7210 2.00000 272 -0.6603 2.00000 273 -0.6524 2.00000 274 -0.6451 2.00000 275 -0.5740 2.00000 276 -0.5702 2.00000 277 -0.5521 2.00000 278 -0.5360 2.00000 279 -0.3637 2.00000 280 -0.3386 2.00000 281 5.2237 0.00000 282 5.4701 0.00000 283 6.2270 0.00000 284 6.2338 0.00000 285 6.3502 0.00000 286 6.4473 0.00000 287 6.5748 0.00000 288 6.7828 0.00000 289 6.8044 0.00000 290 6.8794 0.00000 291 7.0287 0.00000 292 7.0723 0.00000 293 7.1250 0.00000 294 7.1479 0.00000 295 7.2777 0.00000 296 7.3283 0.00000 297 7.3295 0.00000 298 7.3542 0.00000 299 7.3757 0.00000 300 7.6168 0.00000 301 7.6200 0.00000 302 7.6335 0.00000 303 7.7305 0.00000 304 7.7693 0.00000 305 7.7824 0.00000 306 7.8284 0.00000 307 7.8784 0.00000 308 7.9359 0.00000 309 7.9612 0.00000 310 8.0448 0.00000 311 8.0472 0.00000 312 8.0669 0.00000 313 8.0783 0.00000 314 8.0902 0.00000 315 8.1226 0.00000 316 8.1888 0.00000 317 8.2256 0.00000 318 8.2467 0.00000 319 8.2478 0.00000 320 8.2901 0.00000 321 8.3415 0.00000 322 8.3976 0.00000 323 8.4066 0.00000 324 8.4141 0.00000 325 8.4937 0.00000 326 8.5147 0.00000 327 8.5453 0.00000 328 8.5552 0.00000 329 8.5591 0.00000 330 8.5805 0.00000 331 8.5986 0.00000 332 8.7515 0.00000 333 8.7617 0.00000 334 8.7685 0.00000 335 8.7902 0.00000 336 8.7949 0.00000 337 8.8284 0.00000 338 8.8806 0.00000 339 8.8879 0.00000 340 8.9076 0.00000 341 8.9174 0.00000 342 8.9349 0.00000 343 8.9886 0.00000 344 8.9934 0.00000 345 9.0865 0.00000 346 9.0951 0.00000 347 9.1020 0.00000 348 9.1204 0.00000 349 9.1330 0.00000 350 9.1333 0.00000 351 9.2364 0.00000 352 9.2823 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9868 2.00000 2 -27.9868 2.00000 3 -27.6463 2.00000 4 -27.6463 2.00000 5 -27.5478 2.00000 6 -27.5478 2.00000 7 -27.5414 2.00000 8 -27.5414 2.00000 9 -23.4689 2.00000 10 -23.4609 2.00000 11 -23.4017 2.00000 12 -23.3967 2.00000 13 -23.1192 2.00000 14 -23.1126 2.00000 15 -23.0578 2.00000 16 -23.0541 2.00000 17 -20.0175 2.00000 18 -19.9871 2.00000 19 -19.9371 2.00000 20 -19.8969 2.00000 21 -19.7619 2.00000 22 -19.7547 2.00000 23 -19.7333 2.00000 24 -19.7311 2.00000 25 -19.6784 2.00000 26 -19.6655 2.00000 27 -19.6322 2.00000 28 -19.6309 2.00000 29 -19.5551 2.00000 30 -19.5521 2.00000 31 -19.5471 2.00000 32 -19.5429 2.00000 33 -19.5194 2.00000 34 -19.4927 2.00000 35 -19.4897 2.00000 36 -19.4753 2.00000 37 -19.2966 2.00000 38 -19.2752 2.00000 39 -19.2282 2.00000 40 -19.2195 2.00000 41 -19.2108 2.00000 42 -19.2009 2.00000 43 -19.1855 2.00000 44 -19.1783 2.00000 45 -19.1706 2.00000 46 -19.1609 2.00000 47 -19.1059 2.00000 48 -19.1031 2.00000 49 -19.0854 2.00000 50 -19.0610 2.00000 51 -18.9609 2.00000 52 -18.9296 2.00000 53 -18.9212 2.00000 54 -18.9207 2.00000 55 -18.8779 2.00000 56 -18.8651 2.00000 57 -18.8629 2.00000 58 -18.8589 2.00000 59 -18.8212 2.00000 60 -18.8012 2.00000 61 -18.7655 2.00000 62 -18.7423 2.00000 63 -13.4373 2.00000 64 -13.4369 2.00000 65 -12.8714 2.00000 66 -12.8710 2.00000 67 -12.7955 2.00000 68 -12.7949 2.00000 69 -12.7265 2.00000 70 -12.7264 2.00000 71 -11.5010 2.00000 72 -11.5006 2.00000 73 -11.4929 2.00000 74 -11.4921 2.00000 75 -11.4642 2.00000 76 -11.4639 2.00000 77 -11.1823 2.00000 78 -11.1823 2.00000 79 -11.1598 2.00000 80 -11.1594 2.00000 81 -11.1482 2.00000 82 -11.1479 2.00000 83 -11.1282 2.00000 84 -11.1280 2.00000 85 -11.0953 2.00000 86 -11.0953 2.00000 87 -11.0658 2.00000 88 -11.0657 2.00000 89 -11.0425 2.00000 90 -11.0422 2.00000 91 -11.0393 2.00000 92 -11.0391 2.00000 93 -11.0273 2.00000 94 -11.0271 2.00000 95 -9.4425 2.00000 96 -9.2500 2.00000 97 -9.2296 2.00000 98 -9.0885 2.00000 99 -9.0503 2.00000 100 -8.9028 2.00000 101 -8.8880 2.00000 102 -8.7239 2.00000 103 -8.0398 2.00000 104 -7.9742 2.00000 105 -7.9104 2.00000 106 -7.6992 2.00000 107 -7.6951 2.00000 108 -7.6560 2.00000 109 -7.6325 2.00000 110 -7.5921 2.00000 111 -7.5663 2.00000 112 -7.5601 2.00000 113 -7.5000 2.00000 114 -7.4349 2.00000 115 -7.4160 2.00000 116 -7.3876 2.00000 117 -7.3705 2.00000 118 -7.3560 2.00000 119 -7.2978 2.00000 120 -7.2791 2.00000 121 -7.2660 2.00000 122 -7.1861 2.00000 123 -7.1486 2.00000 124 -7.0828 2.00000 125 -7.0464 2.00000 126 -6.9153 2.00000 127 -6.8969 2.00000 128 -6.8887 2.00000 129 -6.7630 2.00000 130 -6.7263 2.00000 131 -6.6879 2.00000 132 -6.6736 2.00000 133 -6.5809 2.00000 134 -6.5504 2.00000 135 -6.5471 2.00000 136 -6.5393 2.00000 137 -6.3779 2.00000 138 -6.3066 2.00000 139 -6.3007 2.00000 140 -6.2922 2.00000 141 -6.2590 2.00000 142 -6.1511 2.00000 143 -6.1459 2.00000 144 -6.1317 2.00000 145 -5.9429 2.00000 146 -5.9327 2.00000 147 -5.7326 2.00000 148 -5.7168 2.00000 149 -5.3343 2.00000 150 -5.2984 2.00000 151 -5.1554 2.00000 152 -5.1461 2.00000 153 -4.9370 2.00000 154 -4.9352 2.00000 155 -4.8364 2.00000 156 -4.8046 2.00000 157 -4.7626 2.00000 158 -4.7341 2.00000 159 -4.6159 2.00000 160 -4.5975 2.00000 161 -4.5951 2.00000 162 -4.5686 2.00000 163 -4.4323 2.00000 164 -4.4222 2.00000 165 -4.3118 2.00000 166 -4.2827 2.00000 167 -4.2370 2.00000 168 -4.1994 2.00000 169 -3.8180 2.00000 170 -3.8061 2.00000 171 -3.7612 2.00000 172 -3.6422 2.00000 173 -3.5936 2.00000 174 -3.5923 2.00000 175 -3.5137 2.00000 176 -3.4442 2.00000 177 -3.3864 2.00000 178 -3.3516 2.00000 179 -3.3489 2.00000 180 -3.3397 2.00000 181 -3.3215 2.00000 182 -3.2474 2.00000 183 -3.2285 2.00000 184 -3.2123 2.00000 185 -3.1934 2.00000 186 -3.1769 2.00000 187 -3.1643 2.00000 188 -3.1314 2.00000 189 -3.1146 2.00000 190 -3.1007 2.00000 191 -3.0714 2.00000 192 -3.0566 2.00000 193 -3.0388 2.00000 194 -2.9536 2.00000 195 -2.9394 2.00000 196 -2.9171 2.00000 197 -2.8796 2.00000 198 -2.8613 2.00000 199 -2.7857 2.00000 200 -2.7805 2.00000 201 -2.7412 2.00000 202 -2.7338 2.00000 203 -2.6360 2.00000 204 -2.6308 2.00000 205 -2.6064 2.00000 206 -2.5818 2.00000 207 -2.5383 2.00000 208 -2.5286 2.00000 209 -2.3927 2.00000 210 -2.3606 2.00000 211 -2.3244 2.00000 212 -2.3045 2.00000 213 -2.2583 2.00000 214 -2.2502 2.00000 215 -2.1889 2.00000 216 -2.1812 2.00000 217 -2.1603 2.00000 218 -2.0441 2.00000 219 -2.0408 2.00000 220 -1.9702 2.00000 221 -1.9520 2.00000 222 -1.9513 2.00000 223 -1.8684 2.00000 224 -1.7728 2.00000 225 -1.7717 2.00000 226 -1.7624 2.00000 227 -1.7534 2.00000 228 -1.7397 2.00000 229 -1.5675 2.00000 230 -1.5515 2.00000 231 -1.5444 2.00000 232 -1.5343 2.00000 233 -1.4907 2.00000 234 -1.4768 2.00000 235 -1.4355 2.00000 236 -1.4015 2.00000 237 -1.3343 2.00000 238 -1.3096 2.00000 239 -1.2622 2.00000 240 -1.2289 2.00000 241 -1.2082 2.00000 242 -1.1877 2.00000 243 -1.1790 2.00000 244 -1.1722 2.00000 245 -1.1297 2.00000 246 -1.1237 2.00000 247 -1.0980 2.00000 248 -1.0527 2.00000 249 -1.0507 2.00000 250 -1.0212 2.00000 251 -0.9979 2.00000 252 -0.9950 2.00000 253 -0.9824 2.00000 254 -0.9803 2.00000 255 -0.9490 2.00000 256 -0.9335 2.00000 257 -0.9072 2.00000 258 -0.8917 2.00000 259 -0.8915 2.00000 260 -0.8746 2.00000 261 -0.8578 2.00000 262 -0.8389 2.00000 263 -0.8197 2.00000 264 -0.8179 2.00000 265 -0.8024 2.00000 266 -0.7922 2.00000 267 -0.7896 2.00000 268 -0.7657 2.00000 269 -0.7256 2.00000 270 -0.7255 2.00000 271 -0.7112 2.00000 272 -0.6799 2.00000 273 -0.6544 2.00000 274 -0.6478 2.00000 275 -0.6017 2.00000 276 -0.5775 2.00000 277 -0.5636 2.00000 278 -0.4841 2.00000 279 -0.3645 2.00000 280 -0.3558 2.00000 281 5.3906 0.00000 282 5.7034 0.00000 283 5.8057 0.00000 284 5.8794 0.00000 285 6.4087 0.00000 286 6.4812 0.00000 287 6.6247 0.00000 288 6.7535 0.00000 289 6.7608 0.00000 290 6.9086 0.00000 291 7.0937 0.00000 292 7.1039 0.00000 293 7.1740 0.00000 294 7.2754 0.00000 295 7.3063 0.00000 296 7.3705 0.00000 297 7.3728 0.00000 298 7.4664 0.00000 299 7.5203 0.00000 300 7.5233 0.00000 301 7.5927 0.00000 302 7.6491 0.00000 303 7.6565 0.00000 304 7.7946 0.00000 305 7.8331 0.00000 306 7.8386 0.00000 307 7.8967 0.00000 308 7.9177 0.00000 309 7.9263 0.00000 310 7.9599 0.00000 311 8.0396 0.00000 312 8.0415 0.00000 313 8.0657 0.00000 314 8.1163 0.00000 315 8.1267 0.00000 316 8.1678 0.00000 317 8.2061 0.00000 318 8.2132 0.00000 319 8.2578 0.00000 320 8.2632 0.00000 321 8.3728 0.00000 322 8.3797 0.00000 323 8.4097 0.00000 324 8.4273 0.00000 325 8.4747 0.00000 326 8.4756 0.00000 327 8.5138 0.00000 328 8.5268 0.00000 329 8.5495 0.00000 330 8.5809 0.00000 331 8.6387 0.00000 332 8.6465 0.00000 333 8.6757 0.00000 334 8.7101 0.00000 335 8.7657 0.00000 336 8.8022 0.00000 337 8.8147 0.00000 338 8.8177 0.00000 339 8.8537 0.00000 340 8.9264 0.00000 341 8.9456 0.00000 342 8.9931 0.00000 343 9.0495 0.00000 344 9.0503 0.00000 345 9.0968 0.00000 346 9.1090 0.00000 347 9.1557 0.00000 348 9.1645 0.00000 349 9.1707 0.00000 350 9.1901 0.00000 351 9.1983 0.00000 352 9.2781 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9868 2.00000 2 -27.9868 2.00000 3 -27.6463 2.00000 4 -27.6463 2.00000 5 -27.5479 2.00000 6 -27.5478 2.00000 7 -27.5415 2.00000 8 -27.5414 2.00000 9 -23.4681 2.00000 10 -23.4617 2.00000 11 -23.4026 2.00000 12 -23.3959 2.00000 13 -23.1197 2.00000 14 -23.1120 2.00000 15 -23.0573 2.00000 16 -23.0547 2.00000 17 -20.0181 2.00000 18 -19.9864 2.00000 19 -19.9374 2.00000 20 -19.8964 2.00000 21 -19.7585 2.00000 22 -19.7555 2.00000 23 -19.7366 2.00000 24 -19.7324 2.00000 25 -19.6755 2.00000 26 -19.6660 2.00000 27 -19.6328 2.00000 28 -19.6316 2.00000 29 -19.5535 2.00000 30 -19.5528 2.00000 31 -19.5519 2.00000 32 -19.5385 2.00000 33 -19.5190 2.00000 34 -19.4959 2.00000 35 -19.4897 2.00000 36 -19.4731 2.00000 37 -19.2926 2.00000 38 -19.2773 2.00000 39 -19.2336 2.00000 40 -19.2146 2.00000 41 -19.2133 2.00000 42 -19.2018 2.00000 43 -19.1874 2.00000 44 -19.1739 2.00000 45 -19.1711 2.00000 46 -19.1638 2.00000 47 -19.1059 2.00000 48 -19.0968 2.00000 49 -19.0826 2.00000 50 -19.0664 2.00000 51 -18.9602 2.00000 52 -18.9295 2.00000 53 -18.9218 2.00000 54 -18.9217 2.00000 55 -18.8786 2.00000 56 -18.8657 2.00000 57 -18.8618 2.00000 58 -18.8582 2.00000 59 -18.8210 2.00000 60 -18.8014 2.00000 61 -18.7656 2.00000 62 -18.7424 2.00000 63 -13.4377 2.00000 64 -13.4365 2.00000 65 -12.8734 2.00000 66 -12.8690 2.00000 67 -12.7964 2.00000 68 -12.7938 2.00000 69 -12.7287 2.00000 70 -12.7242 2.00000 71 -11.5010 2.00000 72 -11.5007 2.00000 73 -11.4943 2.00000 74 -11.4908 2.00000 75 -11.4641 2.00000 76 -11.4640 2.00000 77 -11.1843 2.00000 78 -11.1799 2.00000 79 -11.1600 2.00000 80 -11.1558 2.00000 81 -11.1528 2.00000 82 -11.1488 2.00000 83 -11.1310 2.00000 84 -11.1234 2.00000 85 -11.0972 2.00000 86 -11.0946 2.00000 87 -11.0684 2.00000 88 -11.0631 2.00000 89 -11.0442 2.00000 90 -11.0404 2.00000 91 -11.0403 2.00000 92 -11.0380 2.00000 93 -11.0286 2.00000 94 -11.0259 2.00000 95 -9.4428 2.00000 96 -9.2480 2.00000 97 -9.2271 2.00000 98 -9.0796 2.00000 99 -9.0575 2.00000 100 -8.9043 2.00000 101 -8.8969 2.00000 102 -8.7191 2.00000 103 -8.0425 2.00000 104 -7.9710 2.00000 105 -7.9092 2.00000 106 -7.7141 2.00000 107 -7.6781 2.00000 108 -7.6719 2.00000 109 -7.6279 2.00000 110 -7.6056 2.00000 111 -7.5840 2.00000 112 -7.5009 2.00000 113 -7.4951 2.00000 114 -7.4410 2.00000 115 -7.4339 2.00000 116 -7.4010 2.00000 117 -7.3823 2.00000 118 -7.3136 2.00000 119 -7.2903 2.00000 120 -7.2900 2.00000 121 -7.2669 2.00000 122 -7.1750 2.00000 123 -7.1740 2.00000 124 -7.1008 2.00000 125 -7.0261 2.00000 126 -6.9055 2.00000 127 -6.8936 2.00000 128 -6.8810 2.00000 129 -6.7829 2.00000 130 -6.7498 2.00000 131 -6.6744 2.00000 132 -6.6314 2.00000 133 -6.6228 2.00000 134 -6.6174 2.00000 135 -6.5232 2.00000 136 -6.4998 2.00000 137 -6.3596 2.00000 138 -6.3072 2.00000 139 -6.3032 2.00000 140 -6.2912 2.00000 141 -6.2576 2.00000 142 -6.1772 2.00000 143 -6.1308 2.00000 144 -6.1274 2.00000 145 -5.9585 2.00000 146 -5.9129 2.00000 147 -5.7328 2.00000 148 -5.7240 2.00000 149 -5.3498 2.00000 150 -5.2415 2.00000 151 -5.1912 2.00000 152 -5.1422 2.00000 153 -4.9596 2.00000 154 -4.9280 2.00000 155 -4.8352 2.00000 156 -4.8143 2.00000 157 -4.7888 2.00000 158 -4.6672 2.00000 159 -4.6334 2.00000 160 -4.5933 2.00000 161 -4.5837 2.00000 162 -4.5756 2.00000 163 -4.4745 2.00000 164 -4.4077 2.00000 165 -4.3057 2.00000 166 -4.2907 2.00000 167 -4.2324 2.00000 168 -4.2053 2.00000 169 -3.8106 2.00000 170 -3.8059 2.00000 171 -3.7746 2.00000 172 -3.6369 2.00000 173 -3.6169 2.00000 174 -3.5709 2.00000 175 -3.4840 2.00000 176 -3.4350 2.00000 177 -3.3840 2.00000 178 -3.3748 2.00000 179 -3.3431 2.00000 180 -3.3336 2.00000 181 -3.3154 2.00000 182 -3.2748 2.00000 183 -3.2337 2.00000 184 -3.2094 2.00000 185 -3.1760 2.00000 186 -3.1652 2.00000 187 -3.1605 2.00000 188 -3.1214 2.00000 189 -3.1141 2.00000 190 -3.0970 2.00000 191 -3.0844 2.00000 192 -3.0506 2.00000 193 -3.0361 2.00000 194 -2.9820 2.00000 195 -2.9529 2.00000 196 -2.9426 2.00000 197 -2.8747 2.00000 198 -2.8304 2.00000 199 -2.7979 2.00000 200 -2.7680 2.00000 201 -2.7328 2.00000 202 -2.7204 2.00000 203 -2.6387 2.00000 204 -2.6305 2.00000 205 -2.6150 2.00000 206 -2.5684 2.00000 207 -2.5342 2.00000 208 -2.5202 2.00000 209 -2.4306 2.00000 210 -2.3478 2.00000 211 -2.3152 2.00000 212 -2.3014 2.00000 213 -2.2712 2.00000 214 -2.2450 2.00000 215 -2.1991 2.00000 216 -2.1704 2.00000 217 -2.1565 2.00000 218 -2.0569 2.00000 219 -2.0029 2.00000 220 -1.9933 2.00000 221 -1.9623 2.00000 222 -1.9609 2.00000 223 -1.8716 2.00000 224 -1.7912 2.00000 225 -1.7659 2.00000 226 -1.7632 2.00000 227 -1.7567 2.00000 228 -1.7418 2.00000 229 -1.5633 2.00000 230 -1.5492 2.00000 231 -1.5428 2.00000 232 -1.5337 2.00000 233 -1.4789 2.00000 234 -1.4749 2.00000 235 -1.4278 2.00000 236 -1.3968 2.00000 237 -1.3376 2.00000 238 -1.2967 2.00000 239 -1.2637 2.00000 240 -1.2500 2.00000 241 -1.2164 2.00000 242 -1.2067 2.00000 243 -1.1841 2.00000 244 -1.1786 2.00000 245 -1.1512 2.00000 246 -1.1305 2.00000 247 -1.0740 2.00000 248 -1.0684 2.00000 249 -1.0365 2.00000 250 -1.0154 2.00000 251 -0.9959 2.00000 252 -0.9951 2.00000 253 -0.9535 2.00000 254 -0.9462 2.00000 255 -0.9315 2.00000 256 -0.9170 2.00000 257 -0.9151 2.00000 258 -0.9124 2.00000 259 -0.8944 2.00000 260 -0.8652 2.00000 261 -0.8648 2.00000 262 -0.8594 2.00000 263 -0.8509 2.00000 264 -0.8204 2.00000 265 -0.8190 2.00000 266 -0.7849 2.00000 267 -0.7627 2.00000 268 -0.7418 2.00000 269 -0.7318 2.00000 270 -0.7225 2.00000 271 -0.7119 2.00000 272 -0.6771 2.00000 273 -0.6526 2.00000 274 -0.6521 2.00000 275 -0.6192 2.00000 276 -0.5947 2.00000 277 -0.5561 2.00000 278 -0.4889 2.00000 279 -0.3544 2.00000 280 -0.3540 2.00000 281 5.4756 0.00000 282 5.7265 0.00000 283 5.9533 0.00000 284 6.0012 0.00000 285 6.0538 0.00000 286 6.2313 0.00000 287 6.3638 0.00000 288 6.7202 0.00000 289 7.0004 0.00000 290 7.0169 0.00000 291 7.1610 0.00000 292 7.2214 0.00000 293 7.2395 0.00000 294 7.2918 0.00000 295 7.3380 0.00000 296 7.3807 0.00000 297 7.4001 0.00000 298 7.4006 0.00000 299 7.4582 0.00000 300 7.5829 0.00000 301 7.6192 0.00000 302 7.6688 0.00000 303 7.7672 0.00000 304 7.7840 0.00000 305 7.7917 0.00000 306 7.8593 0.00000 307 7.8908 0.00000 308 7.9039 0.00000 309 7.9134 0.00000 310 7.9909 0.00000 311 8.0120 0.00000 312 8.0578 0.00000 313 8.0846 0.00000 314 8.1266 0.00000 315 8.1367 0.00000 316 8.1549 0.00000 317 8.1579 0.00000 318 8.2329 0.00000 319 8.2424 0.00000 320 8.2742 0.00000 321 8.3018 0.00000 322 8.3406 0.00000 323 8.3794 0.00000 324 8.3848 0.00000 325 8.4217 0.00000 326 8.4364 0.00000 327 8.4671 0.00000 328 8.5500 0.00000 329 8.5743 0.00000 330 8.6099 0.00000 331 8.6289 0.00000 332 8.6689 0.00000 333 8.7178 0.00000 334 8.7684 0.00000 335 8.7719 0.00000 336 8.7910 0.00000 337 8.8055 0.00000 338 8.8605 0.00000 339 8.8796 0.00000 340 8.9007 0.00000 341 8.9148 0.00000 342 8.9277 0.00000 343 8.9426 0.00000 344 9.0455 0.00000 345 9.0571 0.00000 346 9.1078 0.00000 347 9.1801 0.00000 348 9.2188 0.00000 349 9.2251 0.00000 350 9.2347 0.00000 351 9.2619 0.00000 352 9.2714 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.152 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.152 -2.161 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.726 0.000 -0.000 -16.480 0.000 -0.000 -0.001 -0.001 0.000 -16.729 0.001 0.000 -16.483 0.001 -0.001 -0.001 -0.000 0.001 -16.727 -0.000 0.001 -16.482 0.000 0.000 -16.480 0.000 -0.000 -16.231 0.000 -0.000 -0.001 -0.001 0.000 -16.483 0.001 0.000 -16.233 0.001 -0.001 -0.001 -0.000 0.001 -16.482 -0.000 0.001 -16.232 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.017 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.224 0.000 0.083 0.015 0.000 -0.072 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.400 0.000 0.000 -1.371 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.017 0.083 0.000 3.231 0.004 0.000 -1.238 0.005 0.000 0.000 0.033 -0.014 -0.005 -0.025 0.015 0.000 0.004 3.332 0.000 0.005 -1.321 0.000 0.000 -0.018 -0.008 -0.011 0.000 0.000 -1.371 0.000 0.000 1.354 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.072 0.000 -1.238 0.005 0.000 1.255 -0.015 0.000 0.000 -0.027 0.014 0.004 0.026 -0.002 0.000 0.005 -1.321 0.000 -0.015 1.322 0.000 0.000 0.014 0.008 0.012 0.000 0.000 0.036 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.008 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.011 0.000 0.004 0.012 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998220 Edisp (eV): -12.71620 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.89331 1160.89331 1160.89331 Ewald -5425.71687 -8326.17443 -7300.45355 0.00000 -0.00000 402.98353 Hartree 5825.62947 3876.76418 4329.72391 0.00001 0.00002 268.04818 E(xc) -2509.76200 -2514.31720 -2511.01410 0.00014 0.00002 1.26132 Local -8689.14130 -4050.04791 -5325.06305 0.00178 -0.00001 -647.10836 n-local -688.15110 -696.79256 -688.47404 -0.01447 -0.00015 -1.86989 augment 157.19221 170.41892 156.24386 -0.00192 0.00016 -0.71530 Kinetic 10182.75001 10394.44568 10191.98211 0.06248 0.00111 -23.27165 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82918 -14.90776 -13.60010 -0.00000 0.00000 0.32764 ------------------------------------------------------------------------------------- Total -0.13543 0.28223 0.23836 0.00000 0.00000 -0.34452 in kB -0.14588 0.30400 0.25675 0.00000 0.00000 -0.37110 external pressure = 0.14 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.42 direct lattice vectors reciprocal lattice vectors 19.739570197 0.000000000 -0.101808190 0.050683538 -0.062542227 0.004628960 9.869785099 7.994598651 -0.050904095 0.000000000 0.125084453 0.000000000 -0.861230841 0.000000000 9.429813403 0.000547201 0.000000000 0.106096613 length of vectors 19.739832737 12.701529700 9.469060111 0.080633606 0.125084453 0.106098024 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.136E-04 0.496E+02 0.127E+03 0.123E-10 -.501E+02 0.587E+00 0.000E+00 0.485E+00 0.455E-02 -.428E-08 0.944E-03 0.128E+03 -.136E-04 -.496E+02 -.127E+03 -.284E-11 0.501E+02 -.587E+00 0.000E+00 -.485E+00 -.455E-02 0.428E-08 -.944E-03 -.134E+03 -.216E-06 0.583E+02 0.133E+03 0.179E-10 -.585E+02 0.662E+00 0.000E+00 0.186E+00 -.127E-02 0.615E-07 0.522E-03 0.134E+03 0.216E-06 -.583E+02 -.133E+03 -.117E-10 0.585E+02 -.662E+00 0.000E+00 -.186E+00 0.127E-02 -.615E-07 -.522E-03 -.355E+02 -.767E+02 -.642E+02 0.349E+02 0.760E+02 0.648E+02 0.491E+00 0.583E+00 -.458E+00 0.225E-02 -.167E-02 -.126E-02 0.355E+02 -.767E+02 0.642E+02 -.349E+02 0.760E+02 -.648E+02 -.491E+00 0.583E+00 0.458E+00 -.225E-02 -.167E-02 0.126E-02 0.355E+02 0.767E+02 0.642E+02 -.349E+02 -.760E+02 -.648E+02 -.491E+00 -.583E+00 0.458E+00 -.225E-02 0.167E-02 0.126E-02 -.355E+02 0.767E+02 -.642E+02 0.349E+02 -.760E+02 0.648E+02 0.491E+00 -.583E+00 -.458E+00 0.225E-02 0.167E-02 -.126E-02 -.727E-12 -.901E-14 -.213E-11 0.264E-11 -.764E-11 -.249E-11 -.126E-28 0.000E+00 -.202E-27 0.650E-12 0.888E-12 -.233E-13 0.340E-14 0.151E-12 0.422E-14 0.244E-12 -.176E-11 0.429E-13 -.252E-28 0.000E+00 0.000E+00 -.859E-13 -.166E-12 0.199E-12 -.597E-13 -.121E-13 -.246E-13 0.759E-12 -.393E-12 -.110E-12 0.757E-28 0.000E+00 0.000E+00 0.649E-12 0.105E-11 0.478E-12 -.416E-12 -.389E-12 0.188E-11 0.330E-12 0.108E-12 0.808E-13 0.000E+00 0.000E+00 0.000E+00 -.119E-11 -.229E-12 0.760E-12 -.153E+01 0.140E+01 0.320E+01 0.149E+01 -.125E+01 -.361E+01 0.360E-01 -.110E+00 0.395E+00 -.617E-04 -.869E-03 0.260E-03 0.153E+01 0.140E+01 -.320E+01 -.149E+01 -.125E+01 0.361E+01 -.360E-01 -.110E+00 -.395E+00 0.617E-04 -.869E-03 -.260E-03 0.153E+01 -.140E+01 -.320E+01 -.149E+01 0.125E+01 0.361E+01 -.360E-01 0.110E+00 -.395E+00 0.617E-04 0.869E-03 -.260E-03 -.153E+01 -.140E+01 0.320E+01 0.149E+01 0.125E+01 -.361E+01 0.360E-01 0.110E+00 0.395E+00 -.617E-04 0.869E-03 0.260E-03 -.567E+02 -.335E-01 -.298E+01 0.556E+02 -.170E+01 0.379E+01 0.110E+01 0.175E+01 -.840E+00 0.801E-03 -.633E-03 0.543E-03 0.567E+02 -.335E-01 0.298E+01 -.556E+02 -.170E+01 -.379E+01 -.110E+01 0.175E+01 0.840E+00 -.801E-03 -.633E-03 -.543E-03 0.567E+02 0.335E-01 0.298E+01 -.556E+02 0.170E+01 -.379E+01 -.110E+01 -.175E+01 0.840E+00 -.801E-03 0.633E-03 -.543E-03 -.567E+02 0.335E-01 -.298E+01 0.556E+02 0.170E+01 0.379E+01 0.110E+01 -.175E+01 -.840E+00 0.801E-03 0.633E-03 0.543E-03 0.481E+02 0.200E+01 0.104E+02 -.506E+02 -.804E+00 -.103E+02 0.243E+01 -.119E+01 -.154E+00 -.640E-03 -.138E-02 -.308E-03 -.481E+02 0.200E+01 -.104E+02 0.506E+02 -.804E+00 0.103E+02 -.243E+01 -.119E+01 0.154E+00 0.640E-03 -.138E-02 0.307E-03 -.481E+02 -.200E+01 -.104E+02 0.506E+02 0.804E+00 0.103E+02 -.243E+01 0.119E+01 0.154E+00 0.640E-03 0.138E-02 0.308E-03 0.481E+02 -.200E+01 0.104E+02 -.506E+02 0.804E+00 -.103E+02 0.243E+01 0.119E+01 -.154E+00 -.640E-03 0.138E-02 -.307E-03 0.133E+02 -.693E-05 -.538E+02 -.137E+02 0.207E-11 0.540E+02 0.390E+00 0.000E+00 -.214E+00 -.154E-02 0.893E-08 0.478E-02 -.133E+02 0.693E-05 0.538E+02 0.137E+02 -.181E-12 -.540E+02 -.390E+00 0.000E+00 0.214E+00 0.154E-02 -.893E-08 -.478E-02 0.319E+02 -.156E-05 0.739E+02 -.324E+02 0.133E-11 -.744E+02 0.594E+00 0.000E+00 0.575E+00 -.189E-02 0.680E-07 0.121E-02 -.319E+02 0.156E-05 -.739E+02 0.324E+02 0.227E-11 0.744E+02 -.594E+00 0.000E+00 -.575E+00 0.189E-02 -.680E-07 -.121E-02 0.190E+02 -.784E+02 0.292E+02 -.192E+02 0.786E+02 -.295E+02 0.296E+00 -.138E+00 0.326E+00 0.212E-02 0.109E-03 -.165E-02 -.190E+02 -.784E+02 -.292E+02 0.192E+02 0.786E+02 0.295E+02 -.296E+00 -.138E+00 -.326E+00 -.212E-02 0.109E-03 0.165E-02 -.190E+02 0.784E+02 -.292E+02 0.192E+02 -.786E+02 0.295E+02 -.296E+00 0.138E+00 -.326E+00 -.212E-02 -.109E-03 0.165E-02 0.190E+02 0.784E+02 0.292E+02 -.192E+02 -.786E+02 -.295E+02 0.296E+00 0.138E+00 0.326E+00 0.212E-02 -.109E-03 -.165E-02 0.253E+02 -.217E+03 0.963E+02 -.353E+02 0.253E+03 -.116E+03 0.100E+02 -.357E+02 0.196E+02 0.214E-02 -.393E-02 0.110E-02 -.253E+02 -.217E+03 -.963E+02 0.353E+02 0.253E+03 0.116E+03 -.100E+02 -.357E+02 -.196E+02 -.214E-02 -.393E-02 -.110E-02 -.253E+02 0.217E+03 -.963E+02 0.353E+02 -.253E+03 0.116E+03 -.100E+02 0.357E+02 -.196E+02 -.214E-02 0.393E-02 -.110E-02 0.253E+02 0.217E+03 0.963E+02 -.353E+02 -.253E+03 -.116E+03 0.100E+02 0.357E+02 0.196E+02 0.214E-02 0.393E-02 0.110E-02 0.610E+01 0.225E+03 0.113E+03 -.149E+02 -.261E+03 -.135E+03 0.881E+01 0.361E+02 0.219E+02 -.157E-02 -.388E-02 -.545E-03 -.610E+01 0.225E+03 -.113E+03 0.149E+02 -.261E+03 0.135E+03 -.881E+01 0.361E+02 -.219E+02 0.157E-02 -.388E-02 0.545E-03 -.610E+01 -.225E+03 -.113E+03 0.149E+02 0.261E+03 0.135E+03 -.881E+01 -.361E+02 -.219E+02 0.157E-02 0.388E-02 0.545E-03 0.610E+01 -.225E+03 0.113E+03 -.149E+02 0.261E+03 -.135E+03 0.881E+01 -.361E+02 0.219E+02 -.157E-02 0.388E-02 -.545E-03 0.349E+02 0.450E+01 -.235E+03 -.494E+02 -.541E+01 0.277E+03 0.146E+02 0.892E+00 -.416E+02 0.380E-05 -.714E-03 -.943E-03 -.349E+02 0.450E+01 0.235E+03 0.494E+02 -.541E+01 -.277E+03 -.146E+02 0.892E+00 0.416E+02 -.403E-05 -.714E-03 0.944E-03 -.349E+02 -.450E+01 0.235E+03 0.494E+02 0.541E+01 -.277E+03 -.146E+02 -.892E+00 0.416E+02 -.380E-05 0.714E-03 0.943E-03 0.349E+02 -.450E+01 -.235E+03 -.494E+02 0.541E+01 0.277E+03 0.146E+02 -.892E+00 -.416E+02 0.403E-05 0.714E-03 -.944E-03 -.122E+02 -.201E+03 0.106E+03 0.372E+01 0.235E+03 -.124E+03 0.853E+01 -.339E+02 0.176E+02 0.142E-02 0.139E-02 0.462E-03 0.122E+02 -.201E+03 -.106E+03 -.372E+01 0.235E+03 0.124E+03 -.853E+01 -.339E+02 -.176E+02 -.142E-02 0.139E-02 -.462E-03 0.122E+02 0.201E+03 -.106E+03 -.372E+01 -.235E+03 0.124E+03 -.853E+01 0.339E+02 -.176E+02 -.142E-02 -.139E-02 -.462E-03 -.122E+02 0.201E+03 0.106E+03 0.372E+01 -.235E+03 -.124E+03 0.853E+01 0.339E+02 0.176E+02 0.142E-02 -.139E-02 0.462E-03 0.143E+02 0.195E+03 0.108E+03 -.250E+02 -.227E+03 -.125E+03 0.108E+02 0.325E+02 0.176E+02 0.176E-02 0.127E-02 0.171E-02 -.143E+02 0.195E+03 -.108E+03 0.250E+02 -.227E+03 0.125E+03 -.108E+02 0.325E+02 -.176E+02 -.176E-02 0.127E-02 -.171E-02 -.143E+02 -.195E+03 -.108E+03 0.250E+02 0.227E+03 0.125E+03 -.108E+02 -.325E+02 -.176E+02 -.176E-02 -.127E-02 -.171E-02 0.143E+02 -.195E+03 0.108E+03 -.250E+02 0.227E+03 -.125E+03 0.108E+02 -.325E+02 0.176E+02 0.176E-02 -.127E-02 0.171E-02 0.284E+02 -.212E+01 -.219E+03 -.408E+02 0.290E+01 0.258E+03 0.125E+02 -.766E+00 -.388E+02 0.218E-02 -.226E-02 -.172E-02 -.284E+02 -.212E+01 0.219E+03 0.408E+02 0.290E+01 -.258E+03 -.125E+02 -.766E+00 0.388E+02 -.217E-02 -.226E-02 0.172E-02 -.284E+02 0.212E+01 0.219E+03 0.408E+02 -.290E+01 -.258E+03 -.125E+02 0.766E+00 0.388E+02 -.218E-02 0.226E-02 0.172E-02 0.284E+02 0.212E+01 -.219E+03 -.408E+02 -.290E+01 0.258E+03 0.125E+02 0.766E+00 -.388E+02 0.217E-02 0.226E-02 -.172E-02 -.246E+03 -.487E+02 -.112E+02 0.287E+03 0.553E+02 0.151E+02 -.404E+02 -.652E+01 -.393E+01 0.420E-02 -.151E-03 -.227E-03 0.246E+03 -.487E+02 0.112E+02 -.287E+03 0.553E+02 -.151E+02 0.404E+02 -.652E+01 0.393E+01 -.420E-02 -.151E-03 0.227E-03 0.246E+03 0.487E+02 0.112E+02 -.287E+03 -.553E+02 -.151E+02 0.404E+02 0.652E+01 0.393E+01 -.420E-02 0.151E-03 0.227E-03 -.246E+03 0.487E+02 -.112E+02 0.287E+03 -.553E+02 0.151E+02 -.404E+02 0.652E+01 -.393E+01 0.420E-02 0.151E-03 -.227E-03 -.272E+03 0.181E+02 -.140E+01 0.319E+03 -.195E+02 0.224E+01 -.471E+02 0.141E+01 -.868E+00 -.222E-02 -.331E-03 0.103E-03 0.272E+03 0.181E+02 0.140E+01 -.319E+03 -.195E+02 -.224E+01 0.471E+02 0.141E+01 0.868E+00 0.222E-02 -.331E-03 -.103E-03 0.272E+03 -.181E+02 0.140E+01 -.319E+03 0.195E+02 -.224E+01 0.471E+02 -.141E+01 0.868E+00 0.222E-02 0.331E-03 -.103E-03 -.272E+03 -.181E+02 -.140E+01 0.319E+03 0.195E+02 0.224E+01 -.471E+02 -.141E+01 -.868E+00 -.222E-02 0.331E-03 0.103E-03 -.778E+01 -.420E-05 -.116E+03 -.615E+01 -.157E-11 0.830E+02 0.140E+02 0.000E+00 0.328E+02 -.621E-02 -.308E-06 0.367E-02 0.778E+01 0.420E-05 0.116E+03 0.615E+01 -.270E-11 -.830E+02 -.140E+02 0.000E+00 -.328E+02 0.621E-02 0.308E-06 -.367E-02 0.104E+00 0.299E-05 -.106E+03 -.409E+01 -.783E-11 0.732E+02 0.400E+01 0.000E+00 0.330E+02 0.608E-04 -.143E-06 -.373E-05 -.104E+00 -.299E-05 0.106E+03 0.409E+01 -.440E-12 -.732E+02 -.400E+01 0.000E+00 -.330E+02 -.608E-04 0.143E-06 0.373E-05 0.224E+02 0.522E+02 -.565E+00 -.279E+02 -.198E+02 -.875E+01 0.544E+01 -.325E+02 0.936E+01 0.347E-03 -.191E-02 -.618E-03 -.224E+02 0.522E+02 0.565E+00 0.279E+02 -.198E+02 0.875E+01 -.544E+01 -.325E+02 -.936E+01 -.347E-03 -.191E-02 0.618E-03 -.224E+02 -.522E+02 0.565E+00 0.279E+02 0.198E+02 0.875E+01 -.544E+01 0.325E+02 -.936E+01 -.347E-03 0.191E-02 0.618E-03 0.224E+02 -.522E+02 -.565E+00 -.279E+02 0.198E+02 -.875E+01 0.544E+01 0.325E+02 0.936E+01 0.347E-03 0.191E-02 -.618E-03 0.190E+02 -.107E+03 0.146E+03 -.549E+02 0.100E+03 -.163E+03 0.360E+02 0.646E+01 0.172E+02 0.642E-04 -.163E-02 0.223E-02 -.190E+02 -.107E+03 -.146E+03 0.549E+02 0.100E+03 0.163E+03 -.360E+02 0.646E+01 -.172E+02 -.643E-04 -.163E-02 -.223E-02 -.190E+02 0.107E+03 -.146E+03 0.549E+02 -.100E+03 0.163E+03 -.360E+02 -.646E+01 -.172E+02 -.642E-04 0.163E-02 -.223E-02 0.190E+02 0.107E+03 0.146E+03 -.549E+02 -.100E+03 -.163E+03 0.360E+02 -.646E+01 0.172E+02 0.643E-04 0.163E-02 0.223E-02 0.234E+02 0.113E+03 0.868E+02 -.606E+02 -.102E+03 -.856E+02 0.372E+02 -.114E+02 -.117E+01 0.310E-03 -.151E-02 -.292E-02 -.234E+02 0.113E+03 -.868E+02 0.606E+02 -.102E+03 0.856E+02 -.372E+02 -.114E+02 0.117E+01 -.310E-03 -.151E-02 0.292E-02 -.234E+02 -.113E+03 -.868E+02 0.606E+02 0.102E+03 0.856E+02 -.372E+02 0.114E+02 0.117E+01 -.310E-03 0.151E-02 0.292E-02 0.234E+02 -.113E+03 0.868E+02 -.606E+02 0.102E+03 -.856E+02 0.372E+02 0.114E+02 -.117E+01 0.310E-03 0.151E-02 -.292E-02 -.185E+02 0.342E+02 -.282E+02 0.397E+02 -.121E+02 0.410E+02 -.211E+02 -.222E+02 -.128E+02 0.187E-03 -.123E-02 0.204E-02 0.185E+02 0.342E+02 0.282E+02 -.397E+02 -.121E+02 -.410E+02 0.211E+02 -.222E+02 0.128E+02 -.187E-03 -.123E-02 -.204E-02 0.185E+02 -.342E+02 0.282E+02 -.397E+02 0.121E+02 -.410E+02 0.211E+02 0.222E+02 0.128E+02 -.187E-03 0.123E-02 -.204E-02 -.185E+02 -.342E+02 -.282E+02 0.397E+02 0.121E+02 0.410E+02 -.211E+02 0.222E+02 -.128E+02 0.187E-03 0.123E-02 0.204E-02 0.338E+02 -.138E-06 -.492E+02 -.619E+02 0.208E-11 0.265E+02 0.282E+02 0.000E+00 0.227E+02 0.218E-02 -.839E-07 -.654E-02 -.338E+02 0.138E-06 0.492E+02 0.619E+02 -.152E-11 -.265E+02 -.282E+02 0.000E+00 -.227E+02 -.218E-02 0.839E-07 0.654E-02 -.723E+02 -.211E-05 -.364E+02 0.801E+02 0.476E-13 0.379E+02 -.783E+01 0.000E+00 -.146E+01 0.297E-04 -.738E-07 0.517E-03 0.723E+02 0.211E-05 0.364E+02 -.801E+02 -.311E-12 -.379E+02 0.783E+01 0.000E+00 0.146E+01 -.297E-04 0.738E-07 -.517E-03 0.318E+02 -.964E-06 -.916E+02 -.358E+02 -.488E-12 0.991E+02 0.402E+01 0.000E+00 -.745E+01 -.116E-04 -.155E-07 0.837E-04 -.318E+02 0.964E-06 0.916E+02 0.358E+02 0.137E-12 -.991E+02 -.402E+01 0.000E+00 0.745E+01 0.116E-04 0.155E-07 -.837E-04 -.528E+02 0.296E-05 -.384E+02 0.595E+02 -.154E-13 0.412E+02 -.671E+01 0.000E+00 -.284E+01 0.935E-03 -.194E-07 0.344E-03 0.528E+02 -.296E-05 0.384E+02 -.595E+02 -.297E-12 -.412E+02 0.671E+01 0.000E+00 0.284E+01 -.935E-03 0.194E-07 -.344E-03 0.483E+02 0.871E-06 -.885E+02 -.535E+02 -.122E-11 0.952E+02 0.520E+01 0.000E+00 -.663E+01 -.535E-04 -.100E-07 0.104E-03 -.483E+02 -.871E-06 0.885E+02 0.535E+02 0.603E-12 -.952E+02 -.520E+01 0.000E+00 0.663E+01 0.535E-04 0.100E-07 -.104E-03 -.364E+02 0.277E+02 -.477E+02 0.408E+02 -.297E+02 0.528E+02 -.441E+01 0.198E+01 -.507E+01 -.186E-03 -.796E-04 -.163E-03 0.364E+02 0.277E+02 0.477E+02 -.408E+02 -.297E+02 -.528E+02 0.441E+01 0.198E+01 0.507E+01 0.186E-03 -.796E-04 0.163E-03 0.364E+02 -.277E+02 0.477E+02 -.408E+02 0.297E+02 -.528E+02 0.441E+01 -.198E+01 0.507E+01 0.186E-03 0.796E-04 0.163E-03 -.364E+02 -.277E+02 -.477E+02 0.408E+02 0.297E+02 0.528E+02 -.441E+01 -.198E+01 -.507E+01 -.186E-03 0.796E-04 -.163E-03 0.399E+02 0.656E+02 0.202E+02 -.441E+02 -.718E+02 -.222E+02 0.412E+01 0.613E+01 0.195E+01 -.210E-03 -.503E-03 -.233E-03 -.399E+02 0.656E+02 -.202E+02 0.441E+02 -.718E+02 0.222E+02 -.412E+01 0.613E+01 -.195E+01 0.210E-03 -.503E-03 0.233E-03 -.399E+02 -.656E+02 -.202E+02 0.441E+02 0.718E+02 0.222E+02 -.412E+01 -.613E+01 -.195E+01 0.210E-03 0.503E-03 0.233E-03 0.399E+02 -.656E+02 0.202E+02 -.441E+02 0.718E+02 -.222E+02 0.412E+01 -.613E+01 0.195E+01 -.210E-03 0.503E-03 -.233E-03 -.619E+02 -.178E+02 0.470E+02 0.689E+02 0.174E+02 -.508E+02 -.691E+01 0.450E+00 0.376E+01 0.396E-03 -.147E-03 -.258E-04 0.619E+02 -.178E+02 -.470E+02 -.689E+02 0.174E+02 0.508E+02 0.691E+01 0.450E+00 -.376E+01 -.396E-03 -.147E-03 0.258E-04 0.619E+02 0.178E+02 -.470E+02 -.689E+02 -.174E+02 0.508E+02 0.691E+01 -.450E+00 -.376E+01 -.396E-03 0.147E-03 0.258E-04 -.619E+02 0.178E+02 0.470E+02 0.689E+02 -.174E+02 -.508E+02 -.691E+01 -.450E+00 0.376E+01 0.396E-03 0.147E-03 -.258E-04 -.215E+02 -.461E+02 -.241E+02 0.230E+02 0.497E+02 0.309E+02 -.153E+01 -.360E+01 -.680E+01 0.162E-03 -.142E-03 0.122E-03 0.215E+02 -.461E+02 0.241E+02 -.230E+02 0.497E+02 -.309E+02 0.153E+01 -.360E+01 0.680E+01 -.162E-03 -.142E-03 -.122E-03 0.215E+02 0.461E+02 0.241E+02 -.230E+02 -.497E+02 -.309E+02 0.153E+01 0.360E+01 0.680E+01 -.162E-03 0.142E-03 -.122E-03 -.215E+02 0.461E+02 -.241E+02 0.230E+02 -.497E+02 0.309E+02 -.153E+01 0.360E+01 -.680E+01 0.162E-03 0.142E-03 0.122E-03 -.480E+02 0.232E+02 0.648E+02 0.529E+02 -.228E+02 -.715E+02 -.497E+01 -.480E+00 0.672E+01 -.533E-04 -.605E-03 -.988E-04 0.480E+02 0.232E+02 -.648E+02 -.529E+02 -.228E+02 0.715E+02 0.497E+01 -.480E+00 -.672E+01 0.533E-04 -.605E-03 0.988E-04 0.480E+02 -.232E+02 -.648E+02 -.529E+02 0.228E+02 0.715E+02 0.497E+01 0.480E+00 -.672E+01 0.533E-04 0.605E-03 0.988E-04 -.480E+02 -.232E+02 0.648E+02 0.529E+02 0.228E+02 -.715E+02 -.497E+01 0.480E+00 0.672E+01 -.533E-04 0.605E-03 -.988E-04 -.370E+02 0.555E+02 -.235E+02 0.405E+02 -.601E+02 0.292E+02 -.347E+01 0.461E+01 -.574E+01 0.290E-05 -.409E-03 -.381E-03 0.370E+02 0.555E+02 0.235E+02 -.405E+02 -.601E+02 -.292E+02 0.347E+01 0.461E+01 0.574E+01 -.294E-05 -.409E-03 0.381E-03 0.370E+02 -.555E+02 0.235E+02 -.405E+02 0.601E+02 -.292E+02 0.347E+01 -.461E+01 0.574E+01 -.290E-05 0.409E-03 0.381E-03 -.370E+02 -.555E+02 -.235E+02 0.405E+02 0.601E+02 0.292E+02 -.347E+01 -.461E+01 -.574E+01 0.294E-05 0.409E-03 -.381E-03 -.273E+01 0.799E+02 -.309E+01 0.343E+01 -.876E+02 0.251E+01 -.732E+00 0.764E+01 0.577E+00 -.103E-03 -.213E-03 0.211E-03 0.273E+01 0.799E+02 0.309E+01 -.343E+01 -.876E+02 -.251E+01 0.732E+00 0.764E+01 -.577E+00 0.103E-03 -.213E-03 -.211E-03 0.273E+01 -.799E+02 0.309E+01 -.343E+01 0.876E+02 -.251E+01 0.732E+00 -.764E+01 -.577E+00 0.103E-03 0.213E-03 -.211E-03 -.273E+01 -.799E+02 -.309E+01 0.343E+01 0.876E+02 0.251E+01 -.732E+00 -.764E+01 0.577E+00 -.103E-03 0.213E-03 0.211E-03 0.453E+02 -.995E+01 0.211E+02 -.520E+02 0.117E+02 -.249E+02 0.673E+01 -.173E+01 0.379E+01 0.340E-03 -.426E-03 0.268E-03 -.453E+02 -.995E+01 -.211E+02 0.520E+02 0.117E+02 0.249E+02 -.673E+01 -.173E+01 -.379E+01 -.340E-03 -.426E-03 -.268E-03 -.453E+02 0.995E+01 -.211E+02 0.520E+02 -.117E+02 0.249E+02 -.673E+01 0.173E+01 -.379E+01 -.340E-03 0.426E-03 -.268E-03 0.453E+02 0.995E+01 0.211E+02 -.520E+02 -.117E+02 -.249E+02 0.673E+01 0.173E+01 0.379E+01 0.340E-03 0.426E-03 0.268E-03 -.591E+02 -.412E-05 0.157E+02 0.661E+02 0.305E-12 -.182E+02 -.703E+01 0.000E+00 0.242E+01 -.263E-03 -.251E-07 -.143E-03 0.591E+02 0.412E-05 -.157E+02 -.661E+02 -.904E-13 0.182E+02 0.703E+01 0.000E+00 -.242E+01 0.263E-03 0.251E-07 0.143E-03 0.132E+02 -.730E-06 -.789E+02 -.136E+02 0.320E-13 0.870E+02 0.412E+00 0.000E+00 -.809E+01 0.358E-03 0.426E-08 -.491E-03 -.132E+02 0.730E-06 0.789E+02 0.136E+02 0.722E-13 -.870E+02 -.412E+00 0.000E+00 0.809E+01 -.358E-03 -.426E-08 0.491E-03 ----------------------------------------------------------------------------------------------- -.117E-09 -.278E-09 -.293E-09 -.666E-12 -.390E-12 0.000E+00 -.267E-13 0.320E-13 0.107E-13 0.994E-12 0.402E-10 0.210E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38008 0.00000 3.90557 -0.001451 0.000000 -0.007034 5.49826 0.00000 5.42243 0.001451 0.000000 0.007034 2.97188 0.00000 8.74795 0.002461 0.000000 0.010166 15.90645 0.00000 0.58006 -0.002461 0.000000 -0.010166 22.86766 4.95305 7.82292 -0.000749 -0.000023 -0.006315 15.75025 4.95305 1.40328 0.000749 -0.000023 0.006315 5.88046 3.04154 1.45418 0.000749 0.000023 0.006315 12.99788 3.04154 7.87382 -0.000749 0.000023 -0.006315 9.43917 0.00000 4.66400 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50428 3.99730 4.68945 0.000000 0.000000 0.000000 14.37406 3.99730 4.63855 0.000000 0.000000 0.000000 19.55830 4.00256 2.21353 -0.003912 0.017935 -0.001940 19.05961 4.00256 7.01267 0.003912 0.017935 0.001940 9.18983 3.99204 7.06357 0.003912 -0.017935 0.001940 9.68851 3.99204 2.26443 -0.003912 -0.017935 -0.001940 21.19774 5.27937 4.76205 -0.017530 -0.005556 -0.017805 17.42017 5.27937 4.46415 0.017530 -0.005556 0.017805 7.55039 2.71522 4.51505 0.017530 0.005556 0.017805 11.32795 2.71522 4.81295 -0.017530 0.005556 -0.017805 16.94941 2.72814 9.22879 -0.007363 -0.001607 0.000850 21.66849 2.72814 -0.00260 0.007363 -0.001607 -0.000850 11.79871 5.26645 0.04831 0.007363 0.001607 -0.000850 7.07963 5.26645 9.27970 -0.007363 0.001607 0.000850 3.87389 0.00000 2.53741 -0.011335 0.000000 0.002820 15.00445 0.00000 6.79060 0.011335 0.000000 -0.002820 2.23579 0.00000 5.70123 -0.002404 0.000000 0.006328 16.64254 0.00000 3.62677 0.002404 0.000000 -0.006328 23.23933 6.21279 1.16943 0.004775 -0.002928 0.002081 15.37858 6.21279 8.05677 -0.004775 -0.002928 -0.002081 5.50879 1.78181 8.10768 -0.004775 0.002928 -0.002081 13.36955 1.78181 1.22033 0.004775 0.002928 0.002081 20.33894 3.85504 8.57721 -0.005687 -0.014901 0.013474 18.27897 3.85504 0.64898 0.005687 -0.014901 -0.013474 8.40919 4.13956 0.69989 0.005687 0.014901 -0.013474 10.46915 4.13956 8.62812 -0.005687 0.014901 0.013474 20.78629 4.15401 3.89152 0.023523 -0.007510 0.002491 17.83162 4.15401 5.33468 -0.023523 -0.007510 -0.002491 7.96183 3.84059 5.38558 -0.023523 0.007510 -0.002491 10.91650 3.84059 3.94242 0.023523 0.007510 0.002491 20.61533 5.11784 6.10591 0.004564 -0.002416 0.034313 18.00258 5.11784 3.12029 -0.004564 -0.002416 -0.034313 8.13280 2.87676 3.17119 -0.004564 0.002416 -0.034313 10.74554 2.87676 6.15682 0.004564 0.002416 0.034313 20.75330 6.57716 4.14722 0.017388 0.014469 -0.007221 17.86461 6.57716 5.07897 -0.017388 0.014469 0.007221 7.99483 1.41744 5.12988 -0.017388 -0.014469 0.007221 10.88351 1.41744 4.19813 0.017388 -0.014469 -0.007221 20.29075 1.43827 8.84309 0.000725 0.002974 -0.001221 18.32716 1.43827 0.38311 -0.000725 0.002974 0.001221 8.45737 6.55633 0.43401 -0.000725 -0.002974 0.001221 10.42097 6.55633 8.89399 0.000725 -0.002974 -0.001221 21.13544 2.91574 1.38017 0.003256 0.009085 -0.004925 17.48247 2.91574 7.84602 -0.003256 0.009085 0.004925 7.61268 5.07886 7.89693 -0.003256 -0.009085 0.004925 11.26566 5.07886 1.43108 0.003256 -0.009085 -0.004925 22.68423 5.35257 4.86631 -0.020191 -0.004192 -0.008842 15.93368 5.35257 4.35989 0.020191 -0.004192 0.008842 6.06389 2.64202 4.41079 0.020191 0.004192 0.008842 12.81445 2.64202 4.91721 -0.020191 0.004192 -0.008842 3.39898 2.68025 0.11542 0.006164 -0.001980 0.000245 15.47936 2.68025 9.21258 -0.006164 -0.001980 -0.000245 25.34915 5.31434 9.16168 -0.006164 0.001980 -0.000245 13.26876 5.31434 0.06452 0.006164 0.001980 0.000245 0.70872 0.00000 1.95501 0.044064 0.000000 0.018011 18.16962 0.00000 7.37299 -0.044064 0.000000 -0.018011 9.97591 0.00000 6.62217 0.013785 0.000000 0.000615 8.90243 0.00000 2.70583 -0.013785 0.000000 -0.000615 3.60274 2.75084 6.07730 0.010740 -0.003587 0.015643 15.27559 2.75084 3.25070 -0.010740 -0.003587 -0.015643 25.14538 5.24376 3.19980 -0.010740 0.003587 -0.015643 13.47253 5.24376 6.02640 0.010740 0.003587 0.015643 20.26277 5.81473 1.51684 0.010552 0.012097 0.002551 18.35513 5.81473 7.70935 -0.010552 0.012097 -0.002551 8.48535 2.17987 7.76026 -0.010552 -0.012097 -0.002551 10.39299 2.17987 1.56775 0.010552 -0.012097 0.002551 19.74294 2.24785 6.13826 0.006940 -0.013548 -0.003021 18.87497 2.24785 3.08793 -0.006940 -0.013548 0.003021 9.00519 5.74675 3.13884 -0.006940 0.013548 0.003021 9.87315 5.74675 6.18917 0.006940 0.013548 -0.003021 3.59345 2.98171 3.17015 -0.005355 -0.018689 -0.006854 15.28489 2.98171 6.15785 0.005355 -0.018689 0.006854 25.15468 5.01289 6.10695 0.005355 0.018689 0.006854 13.46323 5.01289 3.11925 -0.005355 0.018689 -0.006854 12.23527 0.00000 7.90687 0.026263 0.000000 0.006828 6.64307 0.00000 1.42113 -0.026263 0.000000 -0.006828 1.67343 0.00000 2.15212 -0.040907 0.000000 -0.015458 17.20491 0.00000 7.17588 0.040907 0.000000 0.015458 0.25784 0.00000 2.81574 -0.007542 0.000000 0.002452 18.62050 0.00000 6.51226 0.007542 0.000000 -0.002452 10.89158 0.00000 7.02582 -0.022155 0.000000 -0.014918 7.98676 0.00000 2.30218 0.022155 0.000000 0.014918 9.37980 0.00000 7.38957 0.000989 0.000000 0.001998 9.49854 0.00000 1.93843 -0.000989 0.000000 -0.001998 4.23190 2.44422 6.80122 -0.003811 0.005805 -0.001008 14.64644 2.44422 2.52678 0.003811 0.005805 0.001008 24.51622 5.55038 2.47588 0.003811 -0.005805 0.001008 14.10169 5.55038 6.75032 -0.003811 -0.005805 -0.001008 3.08117 1.94306 5.83355 -0.006936 -0.010431 -0.004517 15.79717 1.94306 3.49446 0.006936 -0.010431 0.004517 25.66696 6.05154 3.44355 0.006936 0.010431 0.004517 12.95095 6.05154 5.78265 -0.006936 0.010431 -0.004517 21.14035 5.76127 1.06620 0.000097 -0.004056 -0.004779 17.47756 5.76127 8.15999 -0.000097 -0.004056 0.004779 7.60777 2.23333 8.21090 -0.000097 0.004056 0.004779 11.27057 2.23333 1.11711 0.000097 0.004056 -0.004779 20.47670 6.26508 2.37073 -0.016224 -0.006362 0.006267 18.14121 6.26508 6.85546 0.016224 -0.006362 -0.006267 8.27143 1.72951 6.90637 0.016224 0.006362 -0.006267 10.60691 1.72951 2.42164 -0.016224 0.006362 0.006267 20.34196 2.29662 5.36928 0.001450 0.016223 -0.008280 18.27595 2.29662 3.85692 -0.001450 0.016223 0.008280 8.40616 5.69798 3.90782 -0.001450 -0.016223 0.008280 10.47218 5.69798 5.42019 0.001450 -0.016223 -0.008280 20.18413 1.69167 6.81774 0.003985 0.003978 -0.014807 18.43378 1.69167 2.40846 -0.003985 0.003978 0.014807 8.56399 6.30293 2.45937 -0.003985 -0.003978 0.014807 10.31435 6.30293 6.86864 0.003985 -0.003978 -0.014807 3.68000 1.99864 3.09003 0.005183 0.005059 0.006635 15.19834 1.99864 6.23797 -0.005183 0.005059 -0.006635 25.06813 5.99596 6.18707 -0.005183 -0.005059 -0.006635 13.54978 5.99596 3.03913 0.005183 -0.005059 0.006635 22.49110 3.18451 2.59196 -0.004584 0.015791 -0.004006 16.12681 3.18451 6.63423 0.004584 0.015791 0.004006 6.25703 4.81009 6.68514 0.004584 -0.015791 0.004006 12.62131 4.81009 2.64287 -0.004584 -0.015791 -0.004006 13.18391 0.00000 7.61099 -0.012044 0.000000 -0.011505 5.69443 0.00000 1.71701 0.012044 0.000000 0.011505 12.21209 0.00000 8.88888 -0.005291 0.000000 -0.018549 6.66624 0.00000 0.43912 0.005291 0.000000 0.018549 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2147601639 eV energy without entropy= -689.2147601639 energy(sigma->0) = -689.21476016 d Force = 0.5502212E-03[ 0.656E-04, 0.103E-02] d Energy = 0.5079543E-03 0.423E-04 d Force =-0.2519183E+01[-0.252E+01,-0.252E+01] d Ewald =-0.2217549E+01-0.302E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9940316E-03 (-0.3379814E-02) number of electron 559.9999943 magnetization augmentation part 35.1128405 magnetization free energy = -0.676499555936E+03 energy without entropy= -0.676499555936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.6494570E-04 (-0.8851098E-04) number of electron 559.9999943 magnetization augmentation part 35.1117544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 0.9647 free energy = -0.676499620882E+03 energy without entropy= -0.676499620882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.5802445E-05 (-0.2688505E-05) number of electron 559.9999943 magnetization augmentation part 35.1117544 magnetization free energy = -0.676499615079E+03 energy without entropy= -0.676499615079E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2624 2 -35.2624 3 -34.9035 4 -34.9035 5 -34.8104 6 -34.8104 7 -34.8104 8 -34.8104 9 -38.8932 10 -38.9433 11 -38.8350 12 -38.8350 13 -38.8229 14 -38.8229 15 -38.8229 16 -38.8229 17 -95.0140 18 -95.0140 19 -95.0140 20 -95.0140 21 -94.6896 22 -94.6896 23 -94.6896 24 -94.6896 25 -93.7582 26 -93.7582 27 -93.2150 28 -93.2150 29 -93.0892 30 -93.0892 31 -93.0892 32 -93.0892 33 -74.2724 34 -74.2724 35 -74.2724 36 -74.2724 37 -74.5363 38 -74.5363 39 -74.5363 40 -74.5363 41 -74.4866 42 -74.4866 43 -74.4866 44 -74.4866 45 -74.6932 46 -74.6932 47 -74.6932 48 -74.6932 49 -74.4074 50 -74.4074 51 -74.4074 52 -74.4074 53 -74.3607 54 -74.3607 55 -74.3607 56 -74.3607 57 -74.6005 58 -74.6005 59 -74.6005 60 -74.6005 61 -74.0248 62 -74.0248 63 -74.0248 64 -74.0248 65 -75.0228 66 -75.0228 67 -74.6670 68 -74.6670 69 -74.9353 70 -74.9353 71 -74.9353 72 -74.9353 73 -74.6924 74 -74.6924 75 -74.6924 76 -74.6924 77 -75.2556 78 -75.2556 79 -75.2556 80 -75.2556 81 -74.9400 82 -74.9400 83 -74.9400 84 -74.9400 85 -74.9173 86 -74.9173 87 -38.5211 88 -38.5211 89 -38.9388 90 -38.9388 91 -37.8042 92 -37.8042 93 -38.7499 94 -38.7499 95 -38.0666 96 -38.0667 97 -38.0666 98 -38.0667 99 -38.4055 100 -38.4056 101 -38.4055 102 -38.4056 103 -38.1011 104 -38.1012 105 -38.1011 106 -38.1012 107 -38.3057 108 -38.3057 109 -38.3057 110 -38.3057 111 -38.9437 112 -38.9437 113 -38.9437 114 -38.9437 115 -38.7589 116 -38.7589 117 -38.7589 118 -38.7589 119 -38.4320 120 -38.4320 121 -38.4320 122 -38.4320 123 -38.2439 124 -38.2439 125 -38.2439 126 -38.2439 127 -38.4103 128 -38.4103 129 -38.5473 130 -38.5473 E-fermi : -0.0425 XC(G=0): -8.6698 alpha+bet : -7.9204 Fermi energy: -0.0424687291 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9869 2.00000 2 -27.9869 2.00000 3 -27.6466 2.00000 4 -27.6465 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5415 2.00000 9 -23.4686 2.00000 10 -23.4591 2.00000 11 -23.3996 2.00000 12 -23.3964 2.00000 13 -23.1209 2.00000 14 -23.1153 2.00000 15 -23.0608 2.00000 16 -23.0560 2.00000 17 -20.0111 2.00000 18 -19.9782 2.00000 19 -19.9457 2.00000 20 -19.9076 2.00000 21 -19.7713 2.00000 22 -19.7475 2.00000 23 -19.7334 2.00000 24 -19.7331 2.00000 25 -19.6894 2.00000 26 -19.6632 2.00000 27 -19.6331 2.00000 28 -19.6313 2.00000 29 -19.5556 2.00000 30 -19.5497 2.00000 31 -19.5378 2.00000 32 -19.5327 2.00000 33 -19.5252 2.00000 34 -19.4976 2.00000 35 -19.4951 2.00000 36 -19.4849 2.00000 37 -19.3042 2.00000 38 -19.2731 2.00000 39 -19.2247 2.00000 40 -19.2243 2.00000 41 -19.2086 2.00000 42 -19.1991 2.00000 43 -19.1793 2.00000 44 -19.1782 2.00000 45 -19.1719 2.00000 46 -19.1699 2.00000 47 -19.1155 2.00000 48 -19.0977 2.00000 49 -19.0842 2.00000 50 -19.0499 2.00000 51 -18.9623 2.00000 52 -18.9279 2.00000 53 -18.9220 2.00000 54 -18.9194 2.00000 55 -18.8790 2.00000 56 -18.8649 2.00000 57 -18.8618 2.00000 58 -18.8612 2.00000 59 -18.8226 2.00000 60 -18.8029 2.00000 61 -18.7662 2.00000 62 -18.7431 2.00000 63 -13.4346 2.00000 64 -13.4331 2.00000 65 -12.8714 2.00000 66 -12.8658 2.00000 67 -12.8065 2.00000 68 -12.8034 2.00000 69 -12.7277 2.00000 70 -12.7253 2.00000 71 -11.5001 2.00000 72 -11.4999 2.00000 73 -11.4935 2.00000 74 -11.4911 2.00000 75 -11.4610 2.00000 76 -11.4609 2.00000 77 -11.1844 2.00000 78 -11.1796 2.00000 79 -11.1600 2.00000 80 -11.1548 2.00000 81 -11.1525 2.00000 82 -11.1495 2.00000 83 -11.1285 2.00000 84 -11.1235 2.00000 85 -11.0978 2.00000 86 -11.0938 2.00000 87 -11.0680 2.00000 88 -11.0641 2.00000 89 -11.0450 2.00000 90 -11.0406 2.00000 91 -11.0383 2.00000 92 -11.0383 2.00000 93 -11.0285 2.00000 94 -11.0266 2.00000 95 -9.4824 2.00000 96 -9.3060 2.00000 97 -9.2757 2.00000 98 -9.0997 2.00000 99 -9.0643 2.00000 100 -8.8229 2.00000 101 -8.8151 2.00000 102 -8.6668 2.00000 103 -8.0785 2.00000 104 -7.9222 2.00000 105 -7.8557 2.00000 106 -7.7016 2.00000 107 -7.6935 2.00000 108 -7.6608 2.00000 109 -7.6345 2.00000 110 -7.5992 2.00000 111 -7.5875 2.00000 112 -7.5160 2.00000 113 -7.4770 2.00000 114 -7.4549 2.00000 115 -7.4317 2.00000 116 -7.4265 2.00000 117 -7.4007 2.00000 118 -7.3383 2.00000 119 -7.3268 2.00000 120 -7.2964 2.00000 121 -7.2458 2.00000 122 -7.1786 2.00000 123 -7.1651 2.00000 124 -7.0576 2.00000 125 -7.0248 2.00000 126 -6.9624 2.00000 127 -6.9549 2.00000 128 -6.8555 2.00000 129 -6.7885 2.00000 130 -6.7393 2.00000 131 -6.6496 2.00000 132 -6.6472 2.00000 133 -6.6340 2.00000 134 -6.5943 2.00000 135 -6.5628 2.00000 136 -6.5197 2.00000 137 -6.3755 2.00000 138 -6.3674 2.00000 139 -6.3407 2.00000 140 -6.2400 2.00000 141 -6.2147 2.00000 142 -6.2016 2.00000 143 -6.0925 2.00000 144 -6.0822 2.00000 145 -5.9406 2.00000 146 -5.9397 2.00000 147 -5.7496 2.00000 148 -5.7072 2.00000 149 -5.3526 2.00000 150 -5.3174 2.00000 151 -5.1713 2.00000 152 -5.1461 2.00000 153 -4.9481 2.00000 154 -4.8667 2.00000 155 -4.8636 2.00000 156 -4.8560 2.00000 157 -4.7816 2.00000 158 -4.6863 2.00000 159 -4.6266 2.00000 160 -4.5938 2.00000 161 -4.5834 2.00000 162 -4.5260 2.00000 163 -4.4465 2.00000 164 -4.4283 2.00000 165 -4.3368 2.00000 166 -4.3029 2.00000 167 -4.1402 2.00000 168 -4.1264 2.00000 169 -3.8211 2.00000 170 -3.7494 2.00000 171 -3.7357 2.00000 172 -3.7004 2.00000 173 -3.6499 2.00000 174 -3.6084 2.00000 175 -3.5361 2.00000 176 -3.4996 2.00000 177 -3.4731 2.00000 178 -3.4512 2.00000 179 -3.4208 2.00000 180 -3.3595 2.00000 181 -3.2774 2.00000 182 -3.2621 2.00000 183 -3.2480 2.00000 184 -3.2342 2.00000 185 -3.2090 2.00000 186 -3.1881 2.00000 187 -3.1814 2.00000 188 -3.1433 2.00000 189 -3.1341 2.00000 190 -3.1013 2.00000 191 -3.0660 2.00000 192 -2.9964 2.00000 193 -2.9814 2.00000 194 -2.9735 2.00000 195 -2.9117 2.00000 196 -2.8635 2.00000 197 -2.8323 2.00000 198 -2.8323 2.00000 199 -2.8217 2.00000 200 -2.7569 2.00000 201 -2.7452 2.00000 202 -2.6866 2.00000 203 -2.5846 2.00000 204 -2.5738 2.00000 205 -2.5608 2.00000 206 -2.5306 2.00000 207 -2.5249 2.00000 208 -2.5025 2.00000 209 -2.4052 2.00000 210 -2.3847 2.00000 211 -2.3266 2.00000 212 -2.2889 2.00000 213 -2.2728 2.00000 214 -2.2433 2.00000 215 -2.2286 2.00000 216 -2.2220 2.00000 217 -2.1575 2.00000 218 -2.1222 2.00000 219 -2.0815 2.00000 220 -2.0087 2.00000 221 -1.9600 2.00000 222 -1.9494 2.00000 223 -1.9022 2.00000 224 -1.7733 2.00000 225 -1.7730 2.00000 226 -1.7495 2.00000 227 -1.7393 2.00000 228 -1.7012 2.00000 229 -1.5909 2.00000 230 -1.5794 2.00000 231 -1.5515 2.00000 232 -1.5399 2.00000 233 -1.5067 2.00000 234 -1.4938 2.00000 235 -1.4091 2.00000 236 -1.3875 2.00000 237 -1.3299 2.00000 238 -1.2735 2.00000 239 -1.2529 2.00000 240 -1.2334 2.00000 241 -1.2109 2.00000 242 -1.1939 2.00000 243 -1.1930 2.00000 244 -1.1861 2.00000 245 -1.1420 2.00000 246 -1.0950 2.00000 247 -1.0894 2.00000 248 -1.0634 2.00000 249 -1.0592 2.00000 250 -1.0442 2.00000 251 -1.0376 2.00000 252 -0.9731 2.00000 253 -0.9668 2.00000 254 -0.9597 2.00000 255 -0.9491 2.00000 256 -0.9204 2.00000 257 -0.9089 2.00000 258 -0.8833 2.00000 259 -0.8800 2.00000 260 -0.8677 2.00000 261 -0.8526 2.00000 262 -0.8493 2.00000 263 -0.8322 2.00000 264 -0.8240 2.00000 265 -0.8131 2.00000 266 -0.8096 2.00000 267 -0.7433 2.00000 268 -0.7350 2.00000 269 -0.7107 2.00000 270 -0.7094 2.00000 271 -0.6660 2.00000 272 -0.6502 2.00000 273 -0.6465 2.00000 274 -0.6426 2.00000 275 -0.5719 2.00000 276 -0.5539 2.00000 277 -0.5428 2.00000 278 -0.5419 2.00000 279 -0.3599 2.00000 280 -0.3463 2.00000 281 4.6570 0.00000 282 5.7870 0.00000 283 6.0075 0.00000 284 6.2921 0.00000 285 6.4097 0.00000 286 6.5985 0.00000 287 6.6339 0.00000 288 6.7262 0.00000 289 6.8751 0.00000 290 6.9293 0.00000 291 7.0759 0.00000 292 7.1452 0.00000 293 7.1467 0.00000 294 7.2228 0.00000 295 7.3163 0.00000 296 7.3259 0.00000 297 7.3778 0.00000 298 7.4266 0.00000 299 7.6100 0.00000 300 7.6591 0.00000 301 7.6687 0.00000 302 7.6974 0.00000 303 7.7774 0.00000 304 7.7816 0.00000 305 7.7817 0.00000 306 7.8125 0.00000 307 7.8359 0.00000 308 7.9111 0.00000 309 7.9394 0.00000 310 8.0024 0.00000 311 8.0146 0.00000 312 8.0353 0.00000 313 8.0480 0.00000 314 8.0953 0.00000 315 8.1424 0.00000 316 8.1554 0.00000 317 8.1594 0.00000 318 8.1771 0.00000 319 8.2176 0.00000 320 8.2735 0.00000 321 8.2790 0.00000 322 8.2794 0.00000 323 8.3359 0.00000 324 8.4303 0.00000 325 8.4322 0.00000 326 8.4367 0.00000 327 8.4828 0.00000 328 8.4995 0.00000 329 8.5287 0.00000 330 8.6161 0.00000 331 8.6638 0.00000 332 8.6759 0.00000 333 8.6861 0.00000 334 8.6957 0.00000 335 8.7413 0.00000 336 8.7688 0.00000 337 8.8003 0.00000 338 8.8025 0.00000 339 8.9280 0.00000 340 8.9324 0.00000 341 8.9340 0.00000 342 8.9632 0.00000 343 8.9940 0.00000 344 9.0095 0.00000 345 9.0420 0.00000 346 9.0511 0.00000 347 9.1237 0.00000 348 9.1631 0.00000 349 9.1781 0.00000 350 9.2100 0.00000 351 9.2428 0.00000 352 9.2601 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9869 2.00000 2 -27.9869 2.00000 3 -27.6465 2.00000 4 -27.6465 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5416 2.00000 9 -23.4678 2.00000 10 -23.4599 2.00000 11 -23.4004 2.00000 12 -23.3955 2.00000 13 -23.1214 2.00000 14 -23.1148 2.00000 15 -23.0602 2.00000 16 -23.0566 2.00000 17 -20.0109 2.00000 18 -19.9785 2.00000 19 -19.9452 2.00000 20 -19.9083 2.00000 21 -19.7680 2.00000 22 -19.7467 2.00000 23 -19.7368 2.00000 24 -19.7334 2.00000 25 -19.6895 2.00000 26 -19.6617 2.00000 27 -19.6338 2.00000 28 -19.6332 2.00000 29 -19.5538 2.00000 30 -19.5513 2.00000 31 -19.5423 2.00000 32 -19.5291 2.00000 33 -19.5234 2.00000 34 -19.5002 2.00000 35 -19.4895 2.00000 36 -19.4879 2.00000 37 -19.3014 2.00000 38 -19.2755 2.00000 39 -19.2289 2.00000 40 -19.2200 2.00000 41 -19.2110 2.00000 42 -19.2005 2.00000 43 -19.1833 2.00000 44 -19.1757 2.00000 45 -19.1704 2.00000 46 -19.1688 2.00000 47 -19.1096 2.00000 48 -19.1028 2.00000 49 -19.0773 2.00000 50 -19.0555 2.00000 51 -18.9619 2.00000 52 -18.9280 2.00000 53 -18.9228 2.00000 54 -18.9195 2.00000 55 -18.8795 2.00000 56 -18.8640 2.00000 57 -18.8621 2.00000 58 -18.8605 2.00000 59 -18.8225 2.00000 60 -18.8029 2.00000 61 -18.7664 2.00000 62 -18.7432 2.00000 63 -13.4339 2.00000 64 -13.4338 2.00000 65 -12.8690 2.00000 66 -12.8683 2.00000 67 -12.8052 2.00000 68 -12.8047 2.00000 69 -12.7266 2.00000 70 -12.7261 2.00000 71 -11.5003 2.00000 72 -11.4999 2.00000 73 -11.4927 2.00000 74 -11.4918 2.00000 75 -11.4610 2.00000 76 -11.4609 2.00000 77 -11.1824 2.00000 78 -11.1822 2.00000 79 -11.1598 2.00000 80 -11.1596 2.00000 81 -11.1482 2.00000 82 -11.1480 2.00000 83 -11.1271 2.00000 84 -11.1269 2.00000 85 -11.0955 2.00000 86 -11.0954 2.00000 87 -11.0660 2.00000 88 -11.0659 2.00000 89 -11.0432 2.00000 90 -11.0428 2.00000 91 -11.0385 2.00000 92 -11.0383 2.00000 93 -11.0275 2.00000 94 -11.0275 2.00000 95 -9.4733 2.00000 96 -9.3284 2.00000 97 -9.2619 2.00000 98 -9.1310 2.00000 99 -9.0083 2.00000 100 -8.8750 2.00000 101 -8.7865 2.00000 102 -8.6702 2.00000 103 -8.0656 2.00000 104 -7.9466 2.00000 105 -7.8576 2.00000 106 -7.7001 2.00000 107 -7.6801 2.00000 108 -7.6583 2.00000 109 -7.6276 2.00000 110 -7.6220 2.00000 111 -7.5557 2.00000 112 -7.5429 2.00000 113 -7.4719 2.00000 114 -7.4368 2.00000 115 -7.4254 2.00000 116 -7.4236 2.00000 117 -7.3760 2.00000 118 -7.3690 2.00000 119 -7.3167 2.00000 120 -7.3071 2.00000 121 -7.2338 2.00000 122 -7.1815 2.00000 123 -7.1496 2.00000 124 -7.0800 2.00000 125 -7.0140 2.00000 126 -6.9953 2.00000 127 -6.9634 2.00000 128 -6.9210 2.00000 129 -6.7401 2.00000 130 -6.7104 2.00000 131 -6.6812 2.00000 132 -6.6451 2.00000 133 -6.6083 2.00000 134 -6.5699 2.00000 135 -6.5558 2.00000 136 -6.5189 2.00000 137 -6.4225 2.00000 138 -6.3509 2.00000 139 -6.3395 2.00000 140 -6.2336 2.00000 141 -6.2255 2.00000 142 -6.2026 2.00000 143 -6.0871 2.00000 144 -6.0848 2.00000 145 -5.9478 2.00000 146 -5.9306 2.00000 147 -5.7400 2.00000 148 -5.7169 2.00000 149 -5.3427 2.00000 150 -5.3245 2.00000 151 -5.1928 2.00000 152 -5.1420 2.00000 153 -4.9177 2.00000 154 -4.9021 2.00000 155 -4.8571 2.00000 156 -4.8003 2.00000 157 -4.7722 2.00000 158 -4.7324 2.00000 159 -4.6092 2.00000 160 -4.5922 2.00000 161 -4.5687 2.00000 162 -4.5499 2.00000 163 -4.4421 2.00000 164 -4.4318 2.00000 165 -4.3295 2.00000 166 -4.3276 2.00000 167 -4.1491 2.00000 168 -4.1214 2.00000 169 -3.8316 2.00000 170 -3.7643 2.00000 171 -3.7149 2.00000 172 -3.6970 2.00000 173 -3.6408 2.00000 174 -3.6121 2.00000 175 -3.5584 2.00000 176 -3.5171 2.00000 177 -3.4649 2.00000 178 -3.4552 2.00000 179 -3.4090 2.00000 180 -3.3811 2.00000 181 -3.2694 2.00000 182 -3.2540 2.00000 183 -3.2329 2.00000 184 -3.2270 2.00000 185 -3.1908 2.00000 186 -3.1770 2.00000 187 -3.1716 2.00000 188 -3.1691 2.00000 189 -3.1316 2.00000 190 -3.1029 2.00000 191 -3.0694 2.00000 192 -2.9899 2.00000 193 -2.9834 2.00000 194 -2.9535 2.00000 195 -2.9253 2.00000 196 -2.8926 2.00000 197 -2.8729 2.00000 198 -2.8285 2.00000 199 -2.7987 2.00000 200 -2.7381 2.00000 201 -2.7121 2.00000 202 -2.7011 2.00000 203 -2.5778 2.00000 204 -2.5657 2.00000 205 -2.5518 2.00000 206 -2.5378 2.00000 207 -2.5242 2.00000 208 -2.5083 2.00000 209 -2.4164 2.00000 210 -2.3804 2.00000 211 -2.3111 2.00000 212 -2.3091 2.00000 213 -2.2579 2.00000 214 -2.2501 2.00000 215 -2.2170 2.00000 216 -2.2083 2.00000 217 -2.1661 2.00000 218 -2.1292 2.00000 219 -2.1133 2.00000 220 -1.9955 2.00000 221 -1.9706 2.00000 222 -1.9428 2.00000 223 -1.8920 2.00000 224 -1.7830 2.00000 225 -1.7798 2.00000 226 -1.7471 2.00000 227 -1.7288 2.00000 228 -1.7181 2.00000 229 -1.5860 2.00000 230 -1.5836 2.00000 231 -1.5385 2.00000 232 -1.5345 2.00000 233 -1.5163 2.00000 234 -1.4631 2.00000 235 -1.4092 2.00000 236 -1.4014 2.00000 237 -1.3304 2.00000 238 -1.2694 2.00000 239 -1.2690 2.00000 240 -1.2245 2.00000 241 -1.2215 2.00000 242 -1.1941 2.00000 243 -1.1850 2.00000 244 -1.1677 2.00000 245 -1.1367 2.00000 246 -1.1121 2.00000 247 -1.0971 2.00000 248 -1.0886 2.00000 249 -1.0522 2.00000 250 -1.0249 2.00000 251 -1.0189 2.00000 252 -1.0069 2.00000 253 -0.9806 2.00000 254 -0.9631 2.00000 255 -0.9338 2.00000 256 -0.9242 2.00000 257 -0.9218 2.00000 258 -0.8936 2.00000 259 -0.8888 2.00000 260 -0.8635 2.00000 261 -0.8592 2.00000 262 -0.8238 2.00000 263 -0.8172 2.00000 264 -0.8011 2.00000 265 -0.7925 2.00000 266 -0.7784 2.00000 267 -0.7712 2.00000 268 -0.7454 2.00000 269 -0.7218 2.00000 270 -0.7212 2.00000 271 -0.6838 2.00000 272 -0.6558 2.00000 273 -0.6538 2.00000 274 -0.6338 2.00000 275 -0.5756 2.00000 276 -0.5643 2.00000 277 -0.5613 2.00000 278 -0.4881 2.00000 279 -0.3684 2.00000 280 -0.3575 2.00000 281 5.0036 0.00000 282 5.1860 0.00000 283 6.1072 0.00000 284 6.1936 0.00000 285 6.4248 0.00000 286 6.6093 0.00000 287 6.6514 0.00000 288 6.7863 0.00000 289 6.9266 0.00000 290 7.0327 0.00000 291 7.1119 0.00000 292 7.2043 0.00000 293 7.2821 0.00000 294 7.3023 0.00000 295 7.3216 0.00000 296 7.3669 0.00000 297 7.3900 0.00000 298 7.5012 0.00000 299 7.5642 0.00000 300 7.5678 0.00000 301 7.6365 0.00000 302 7.6379 0.00000 303 7.7180 0.00000 304 7.7697 0.00000 305 7.7810 0.00000 306 7.8020 0.00000 307 7.8871 0.00000 308 7.9147 0.00000 309 7.9190 0.00000 310 7.9603 0.00000 311 7.9651 0.00000 312 8.0061 0.00000 313 8.0437 0.00000 314 8.0526 0.00000 315 8.0880 0.00000 316 8.1023 0.00000 317 8.1501 0.00000 318 8.2010 0.00000 319 8.2222 0.00000 320 8.2518 0.00000 321 8.3110 0.00000 322 8.3256 0.00000 323 8.3593 0.00000 324 8.4025 0.00000 325 8.4464 0.00000 326 8.4615 0.00000 327 8.4903 0.00000 328 8.4970 0.00000 329 8.5350 0.00000 330 8.5457 0.00000 331 8.5785 0.00000 332 8.6464 0.00000 333 8.6539 0.00000 334 8.7138 0.00000 335 8.7292 0.00000 336 8.7973 0.00000 337 8.8039 0.00000 338 8.8488 0.00000 339 8.8679 0.00000 340 8.9443 0.00000 341 8.9502 0.00000 342 8.9853 0.00000 343 8.9891 0.00000 344 9.0209 0.00000 345 9.0265 0.00000 346 9.0409 0.00000 347 9.1401 0.00000 348 9.1818 0.00000 349 9.1990 0.00000 350 9.2089 0.00000 351 9.2367 0.00000 352 9.2574 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9869 2.00000 2 -27.9869 2.00000 3 -27.6465 2.00000 4 -27.6465 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5415 2.00000 9 -23.4670 2.00000 10 -23.4607 2.00000 11 -23.4013 2.00000 12 -23.3947 2.00000 13 -23.1220 2.00000 14 -23.1143 2.00000 15 -23.0597 2.00000 16 -23.0572 2.00000 17 -20.0115 2.00000 18 -19.9779 2.00000 19 -19.9454 2.00000 20 -19.9081 2.00000 21 -19.7646 2.00000 22 -19.7468 2.00000 23 -19.7382 2.00000 24 -19.7356 2.00000 25 -19.6900 2.00000 26 -19.6602 2.00000 27 -19.6359 2.00000 28 -19.6337 2.00000 29 -19.5525 2.00000 30 -19.5505 2.00000 31 -19.5475 2.00000 32 -19.5256 2.00000 33 -19.5214 2.00000 34 -19.5031 2.00000 35 -19.4896 2.00000 36 -19.4865 2.00000 37 -19.2975 2.00000 38 -19.2778 2.00000 39 -19.2346 2.00000 40 -19.2148 2.00000 41 -19.2143 2.00000 42 -19.2016 2.00000 43 -19.1854 2.00000 44 -19.1730 2.00000 45 -19.1699 2.00000 46 -19.1689 2.00000 47 -19.1068 2.00000 48 -19.1010 2.00000 49 -19.0729 2.00000 50 -19.0625 2.00000 51 -18.9623 2.00000 52 -18.9272 2.00000 53 -18.9230 2.00000 54 -18.9203 2.00000 55 -18.8801 2.00000 56 -18.8634 2.00000 57 -18.8623 2.00000 58 -18.8600 2.00000 59 -18.8225 2.00000 60 -18.8029 2.00000 61 -18.7666 2.00000 62 -18.7433 2.00000 63 -13.4346 2.00000 64 -13.4331 2.00000 65 -12.8711 2.00000 66 -12.8663 2.00000 67 -12.8058 2.00000 68 -12.8038 2.00000 69 -12.7280 2.00000 70 -12.7247 2.00000 71 -11.5007 2.00000 72 -11.4997 2.00000 73 -11.4925 2.00000 74 -11.4920 2.00000 75 -11.4611 2.00000 76 -11.4608 2.00000 77 -11.1842 2.00000 78 -11.1798 2.00000 79 -11.1596 2.00000 80 -11.1557 2.00000 81 -11.1532 2.00000 82 -11.1490 2.00000 83 -11.1293 2.00000 84 -11.1229 2.00000 85 -11.0974 2.00000 86 -11.0949 2.00000 87 -11.0682 2.00000 88 -11.0637 2.00000 89 -11.0454 2.00000 90 -11.0400 2.00000 91 -11.0391 2.00000 92 -11.0378 2.00000 93 -11.0285 2.00000 94 -11.0267 2.00000 95 -9.4824 2.00000 96 -9.2997 2.00000 97 -9.2661 2.00000 98 -9.1161 2.00000 99 -9.0365 2.00000 100 -8.8612 2.00000 101 -8.8505 2.00000 102 -8.6154 2.00000 103 -8.0702 2.00000 104 -7.9365 2.00000 105 -7.8629 2.00000 106 -7.7108 2.00000 107 -7.6963 2.00000 108 -7.6549 2.00000 109 -7.6292 2.00000 110 -7.6089 2.00000 111 -7.6001 2.00000 112 -7.4821 2.00000 113 -7.4542 2.00000 114 -7.4501 2.00000 115 -7.4337 2.00000 116 -7.4145 2.00000 117 -7.3910 2.00000 118 -7.3479 2.00000 119 -7.3089 2.00000 120 -7.2960 2.00000 121 -7.2320 2.00000 122 -7.2117 2.00000 123 -7.1900 2.00000 124 -7.0815 2.00000 125 -7.0173 2.00000 126 -6.9643 2.00000 127 -6.9537 2.00000 128 -6.8833 2.00000 129 -6.8168 2.00000 130 -6.7468 2.00000 131 -6.6383 2.00000 132 -6.6272 2.00000 133 -6.6077 2.00000 134 -6.5633 2.00000 135 -6.5354 2.00000 136 -6.5321 2.00000 137 -6.4218 2.00000 138 -6.3617 2.00000 139 -6.3488 2.00000 140 -6.2295 2.00000 141 -6.2232 2.00000 142 -6.1953 2.00000 143 -6.0966 2.00000 144 -6.0786 2.00000 145 -5.9581 2.00000 146 -5.9180 2.00000 147 -5.7308 2.00000 148 -5.7267 2.00000 149 -5.3732 2.00000 150 -5.2761 2.00000 151 -5.2137 2.00000 152 -5.1387 2.00000 153 -4.9446 2.00000 154 -4.9032 2.00000 155 -4.8160 2.00000 156 -4.7959 2.00000 157 -4.7901 2.00000 158 -4.6872 2.00000 159 -4.6621 2.00000 160 -4.5807 2.00000 161 -4.5535 2.00000 162 -4.5438 2.00000 163 -4.5111 2.00000 164 -4.3746 2.00000 165 -4.3434 2.00000 166 -4.3337 2.00000 167 -4.1543 2.00000 168 -4.1163 2.00000 169 -3.8467 2.00000 170 -3.7398 2.00000 171 -3.7361 2.00000 172 -3.6910 2.00000 173 -3.6405 2.00000 174 -3.6329 2.00000 175 -3.5184 2.00000 176 -3.5061 2.00000 177 -3.4977 2.00000 178 -3.4223 2.00000 179 -3.4076 2.00000 180 -3.4044 2.00000 181 -3.2945 2.00000 182 -3.2709 2.00000 183 -3.2338 2.00000 184 -3.2192 2.00000 185 -3.1977 2.00000 186 -3.1765 2.00000 187 -3.1641 2.00000 188 -3.1558 2.00000 189 -3.1044 2.00000 190 -3.0996 2.00000 191 -3.0770 2.00000 192 -3.0149 2.00000 193 -2.9994 2.00000 194 -2.9393 2.00000 195 -2.9134 2.00000 196 -2.8843 2.00000 197 -2.8619 2.00000 198 -2.8152 2.00000 199 -2.7892 2.00000 200 -2.7328 2.00000 201 -2.7308 2.00000 202 -2.6796 2.00000 203 -2.5849 2.00000 204 -2.5751 2.00000 205 -2.5592 2.00000 206 -2.5443 2.00000 207 -2.5280 2.00000 208 -2.4907 2.00000 209 -2.4281 2.00000 210 -2.3788 2.00000 211 -2.3312 2.00000 212 -2.2741 2.00000 213 -2.2678 2.00000 214 -2.2573 2.00000 215 -2.2063 2.00000 216 -2.2026 2.00000 217 -2.1987 2.00000 218 -2.1056 2.00000 219 -2.0727 2.00000 220 -2.0230 2.00000 221 -1.9555 2.00000 222 -1.9528 2.00000 223 -1.9052 2.00000 224 -1.7947 2.00000 225 -1.7711 2.00000 226 -1.7675 2.00000 227 -1.7460 2.00000 228 -1.7039 2.00000 229 -1.5922 2.00000 230 -1.5683 2.00000 231 -1.5426 2.00000 232 -1.5224 2.00000 233 -1.5215 2.00000 234 -1.4574 2.00000 235 -1.4078 2.00000 236 -1.3963 2.00000 237 -1.3429 2.00000 238 -1.2676 2.00000 239 -1.2589 2.00000 240 -1.2572 2.00000 241 -1.2328 2.00000 242 -1.1974 2.00000 243 -1.1762 2.00000 244 -1.1715 2.00000 245 -1.1354 2.00000 246 -1.1171 2.00000 247 -1.0738 2.00000 248 -1.0705 2.00000 249 -1.0591 2.00000 250 -1.0389 2.00000 251 -1.0165 2.00000 252 -1.0019 2.00000 253 -0.9619 2.00000 254 -0.9570 2.00000 255 -0.9526 2.00000 256 -0.9087 2.00000 257 -0.9073 2.00000 258 -0.8914 2.00000 259 -0.8910 2.00000 260 -0.8865 2.00000 261 -0.8759 2.00000 262 -0.8404 2.00000 263 -0.8323 2.00000 264 -0.8078 2.00000 265 -0.7825 2.00000 266 -0.7751 2.00000 267 -0.7723 2.00000 268 -0.7174 2.00000 269 -0.7174 2.00000 270 -0.7004 2.00000 271 -0.6805 2.00000 272 -0.6804 2.00000 273 -0.6548 2.00000 274 -0.6342 2.00000 275 -0.5864 2.00000 276 -0.5636 2.00000 277 -0.5618 2.00000 278 -0.4935 2.00000 279 -0.3649 2.00000 280 -0.3498 2.00000 281 5.1838 0.00000 282 5.4027 0.00000 283 5.4549 0.00000 284 5.9860 0.00000 285 6.5525 0.00000 286 6.6602 0.00000 287 6.8783 0.00000 288 6.9406 0.00000 289 6.9598 0.00000 290 7.1017 0.00000 291 7.1192 0.00000 292 7.1471 0.00000 293 7.2823 0.00000 294 7.3565 0.00000 295 7.3784 0.00000 296 7.3787 0.00000 297 7.4061 0.00000 298 7.4500 0.00000 299 7.4526 0.00000 300 7.5435 0.00000 301 7.5814 0.00000 302 7.7422 0.00000 303 7.7450 0.00000 304 7.7662 0.00000 305 7.7999 0.00000 306 7.8420 0.00000 307 7.8490 0.00000 308 7.9120 0.00000 309 7.9181 0.00000 310 7.9465 0.00000 311 7.9798 0.00000 312 7.9919 0.00000 313 8.0368 0.00000 314 8.0551 0.00000 315 8.0760 0.00000 316 8.0890 0.00000 317 8.1463 0.00000 318 8.1466 0.00000 319 8.1838 0.00000 320 8.2492 0.00000 321 8.2534 0.00000 322 8.2667 0.00000 323 8.4075 0.00000 324 8.4109 0.00000 325 8.4377 0.00000 326 8.4580 0.00000 327 8.4960 0.00000 328 8.5090 0.00000 329 8.5744 0.00000 330 8.5858 0.00000 331 8.6322 0.00000 332 8.6979 0.00000 333 8.6990 0.00000 334 8.7435 0.00000 335 8.7482 0.00000 336 8.7787 0.00000 337 8.7929 0.00000 338 8.8084 0.00000 339 8.8220 0.00000 340 8.8451 0.00000 341 8.9057 0.00000 342 8.9099 0.00000 343 8.9271 0.00000 344 9.0341 0.00000 345 9.0592 0.00000 346 9.0602 0.00000 347 9.0651 0.00000 348 9.0988 0.00000 349 9.1387 0.00000 350 9.2049 0.00000 351 9.2423 0.00000 352 9.2487 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9869 2.00000 2 -27.9869 2.00000 3 -27.6466 2.00000 4 -27.6465 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5417 2.00000 8 -27.5415 2.00000 9 -23.4683 2.00000 10 -23.4588 2.00000 11 -23.3994 2.00000 12 -23.3962 2.00000 13 -23.1212 2.00000 14 -23.1157 2.00000 15 -23.0609 2.00000 16 -23.0561 2.00000 17 -20.0190 2.00000 18 -19.9880 2.00000 19 -19.9385 2.00000 20 -19.8977 2.00000 21 -19.7651 2.00000 22 -19.7555 2.00000 23 -19.7311 2.00000 24 -19.7301 2.00000 25 -19.6829 2.00000 26 -19.6682 2.00000 27 -19.6332 2.00000 28 -19.6303 2.00000 29 -19.5556 2.00000 30 -19.5491 2.00000 31 -19.5484 2.00000 32 -19.5457 2.00000 33 -19.5204 2.00000 34 -19.4939 2.00000 35 -19.4873 2.00000 36 -19.4781 2.00000 37 -19.3004 2.00000 38 -19.2720 2.00000 39 -19.2247 2.00000 40 -19.2242 2.00000 41 -19.2081 2.00000 42 -19.1987 2.00000 43 -19.1816 2.00000 44 -19.1806 2.00000 45 -19.1708 2.00000 46 -19.1580 2.00000 47 -19.1107 2.00000 48 -19.0986 2.00000 49 -19.0924 2.00000 50 -19.0548 2.00000 51 -18.9610 2.00000 52 -18.9306 2.00000 53 -18.9232 2.00000 54 -18.9220 2.00000 55 -18.8792 2.00000 56 -18.8657 2.00000 57 -18.8648 2.00000 58 -18.8616 2.00000 59 -18.8219 2.00000 60 -18.8019 2.00000 61 -18.7661 2.00000 62 -18.7431 2.00000 63 -13.4370 2.00000 64 -13.4365 2.00000 65 -12.8734 2.00000 66 -12.8682 2.00000 67 -12.7966 2.00000 68 -12.7956 2.00000 69 -12.7283 2.00000 70 -12.7240 2.00000 71 -11.5011 2.00000 72 -11.5005 2.00000 73 -11.4935 2.00000 74 -11.4916 2.00000 75 -11.4645 2.00000 76 -11.4639 2.00000 77 -11.1846 2.00000 78 -11.1800 2.00000 79 -11.1605 2.00000 80 -11.1551 2.00000 81 -11.1521 2.00000 82 -11.1494 2.00000 83 -11.1302 2.00000 84 -11.1242 2.00000 85 -11.0977 2.00000 86 -11.0937 2.00000 87 -11.0682 2.00000 88 -11.0637 2.00000 89 -11.0441 2.00000 90 -11.0408 2.00000 91 -11.0398 2.00000 92 -11.0383 2.00000 93 -11.0288 2.00000 94 -11.0262 2.00000 95 -9.4432 2.00000 96 -9.2517 2.00000 97 -9.2330 2.00000 98 -9.0941 2.00000 99 -9.0491 2.00000 100 -8.8912 2.00000 101 -8.8862 2.00000 102 -8.7270 2.00000 103 -8.0429 2.00000 104 -7.9728 2.00000 105 -7.9145 2.00000 106 -7.6901 2.00000 107 -7.6851 2.00000 108 -7.6810 2.00000 109 -7.6326 2.00000 110 -7.5939 2.00000 111 -7.5893 2.00000 112 -7.5012 2.00000 113 -7.4868 2.00000 114 -7.4492 2.00000 115 -7.4368 2.00000 116 -7.4168 2.00000 117 -7.3911 2.00000 118 -7.3328 2.00000 119 -7.3061 2.00000 120 -7.2796 2.00000 121 -7.2795 2.00000 122 -7.1827 2.00000 123 -7.1373 2.00000 124 -7.0833 2.00000 125 -7.0292 2.00000 126 -6.9244 2.00000 127 -6.9088 2.00000 128 -6.8969 2.00000 129 -6.7435 2.00000 130 -6.7232 2.00000 131 -6.6830 2.00000 132 -6.6470 2.00000 133 -6.5866 2.00000 134 -6.5832 2.00000 135 -6.5542 2.00000 136 -6.5102 2.00000 137 -6.3959 2.00000 138 -6.3434 2.00000 139 -6.2863 2.00000 140 -6.2758 2.00000 141 -6.2632 2.00000 142 -6.1587 2.00000 143 -6.1321 2.00000 144 -6.1302 2.00000 145 -5.9490 2.00000 146 -5.9292 2.00000 147 -5.7452 2.00000 148 -5.7038 2.00000 149 -5.3583 2.00000 150 -5.2884 2.00000 151 -5.1483 2.00000 152 -5.1281 2.00000 153 -4.9827 2.00000 154 -4.8862 2.00000 155 -4.8340 2.00000 156 -4.8260 2.00000 157 -4.8036 2.00000 158 -4.6710 2.00000 159 -4.6503 2.00000 160 -4.6114 2.00000 161 -4.5818 2.00000 162 -4.5610 2.00000 163 -4.4697 2.00000 164 -4.3688 2.00000 165 -4.3131 2.00000 166 -4.2755 2.00000 167 -4.2316 2.00000 168 -4.2047 2.00000 169 -3.8124 2.00000 170 -3.8023 2.00000 171 -3.7695 2.00000 172 -3.6558 2.00000 173 -3.6051 2.00000 174 -3.5726 2.00000 175 -3.5029 2.00000 176 -3.4583 2.00000 177 -3.4061 2.00000 178 -3.3595 2.00000 179 -3.3556 2.00000 180 -3.3119 2.00000 181 -3.3047 2.00000 182 -3.2642 2.00000 183 -3.2110 2.00000 184 -3.2061 2.00000 185 -3.1908 2.00000 186 -3.1848 2.00000 187 -3.1493 2.00000 188 -3.1480 2.00000 189 -3.1257 2.00000 190 -3.1125 2.00000 191 -3.0734 2.00000 192 -3.0492 2.00000 193 -3.0409 2.00000 194 -2.9740 2.00000 195 -2.9450 2.00000 196 -2.9183 2.00000 197 -2.8950 2.00000 198 -2.8692 2.00000 199 -2.8076 2.00000 200 -2.7758 2.00000 201 -2.7415 2.00000 202 -2.6652 2.00000 203 -2.6323 2.00000 204 -2.6143 2.00000 205 -2.6124 2.00000 206 -2.6023 2.00000 207 -2.5363 2.00000 208 -2.5221 2.00000 209 -2.4007 2.00000 210 -2.3872 2.00000 211 -2.3274 2.00000 212 -2.3087 2.00000 213 -2.2459 2.00000 214 -2.2414 2.00000 215 -2.2049 2.00000 216 -2.1850 2.00000 217 -2.1472 2.00000 218 -2.0281 2.00000 219 -2.0132 2.00000 220 -2.0043 2.00000 221 -1.9597 2.00000 222 -1.9432 2.00000 223 -1.8618 2.00000 224 -1.7822 2.00000 225 -1.7569 2.00000 226 -1.7521 2.00000 227 -1.7475 2.00000 228 -1.7405 2.00000 229 -1.5628 2.00000 230 -1.5588 2.00000 231 -1.5398 2.00000 232 -1.5375 2.00000 233 -1.5152 2.00000 234 -1.4815 2.00000 235 -1.4317 2.00000 236 -1.4096 2.00000 237 -1.3321 2.00000 238 -1.2982 2.00000 239 -1.2660 2.00000 240 -1.2330 2.00000 241 -1.2048 2.00000 242 -1.1911 2.00000 243 -1.1748 2.00000 244 -1.1721 2.00000 245 -1.1449 2.00000 246 -1.1123 2.00000 247 -1.0820 2.00000 248 -1.0680 2.00000 249 -1.0484 2.00000 250 -1.0338 2.00000 251 -1.0025 2.00000 252 -0.9884 2.00000 253 -0.9647 2.00000 254 -0.9486 2.00000 255 -0.9417 2.00000 256 -0.9268 2.00000 257 -0.9112 2.00000 258 -0.9108 2.00000 259 -0.8988 2.00000 260 -0.8903 2.00000 261 -0.8675 2.00000 262 -0.8588 2.00000 263 -0.8436 2.00000 264 -0.8303 2.00000 265 -0.8081 2.00000 266 -0.7932 2.00000 267 -0.7531 2.00000 268 -0.7515 2.00000 269 -0.7360 2.00000 270 -0.7232 2.00000 271 -0.7215 2.00000 272 -0.6603 2.00000 273 -0.6520 2.00000 274 -0.6449 2.00000 275 -0.5738 2.00000 276 -0.5698 2.00000 277 -0.5517 2.00000 278 -0.5357 2.00000 279 -0.3633 2.00000 280 -0.3383 2.00000 281 5.2230 0.00000 282 5.4704 0.00000 283 6.2270 0.00000 284 6.2331 0.00000 285 6.3501 0.00000 286 6.4475 0.00000 287 6.5738 0.00000 288 6.7823 0.00000 289 6.8040 0.00000 290 6.8795 0.00000 291 7.0290 0.00000 292 7.0730 0.00000 293 7.1255 0.00000 294 7.1478 0.00000 295 7.2769 0.00000 296 7.3278 0.00000 297 7.3298 0.00000 298 7.3545 0.00000 299 7.3757 0.00000 300 7.6155 0.00000 301 7.6196 0.00000 302 7.6338 0.00000 303 7.7304 0.00000 304 7.7700 0.00000 305 7.7826 0.00000 306 7.8291 0.00000 307 7.8778 0.00000 308 7.9361 0.00000 309 7.9611 0.00000 310 8.0442 0.00000 311 8.0474 0.00000 312 8.0655 0.00000 313 8.0793 0.00000 314 8.0881 0.00000 315 8.1222 0.00000 316 8.1887 0.00000 317 8.2255 0.00000 318 8.2469 0.00000 319 8.2485 0.00000 320 8.2897 0.00000 321 8.3396 0.00000 322 8.3980 0.00000 323 8.4062 0.00000 324 8.4139 0.00000 325 8.4944 0.00000 326 8.5154 0.00000 327 8.5441 0.00000 328 8.5555 0.00000 329 8.5591 0.00000 330 8.5813 0.00000 331 8.5988 0.00000 332 8.7525 0.00000 333 8.7619 0.00000 334 8.7683 0.00000 335 8.7905 0.00000 336 8.7952 0.00000 337 8.8290 0.00000 338 8.8807 0.00000 339 8.8883 0.00000 340 8.9087 0.00000 341 8.9177 0.00000 342 8.9358 0.00000 343 8.9876 0.00000 344 8.9940 0.00000 345 9.0872 0.00000 346 9.0918 0.00000 347 9.1025 0.00000 348 9.1219 0.00000 349 9.1329 0.00000 350 9.1338 0.00000 351 9.2373 0.00000 352 9.2827 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9869 2.00000 2 -27.9869 2.00000 3 -27.6465 2.00000 4 -27.6465 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5416 2.00000 8 -27.5416 2.00000 9 -23.4675 2.00000 10 -23.4596 2.00000 11 -23.4003 2.00000 12 -23.3954 2.00000 13 -23.1217 2.00000 14 -23.1152 2.00000 15 -23.0604 2.00000 16 -23.0567 2.00000 17 -20.0189 2.00000 18 -19.9884 2.00000 19 -19.9385 2.00000 20 -19.8981 2.00000 21 -19.7618 2.00000 22 -19.7545 2.00000 23 -19.7343 2.00000 24 -19.7320 2.00000 25 -19.6813 2.00000 26 -19.6688 2.00000 27 -19.6334 2.00000 28 -19.6321 2.00000 29 -19.5553 2.00000 30 -19.5528 2.00000 31 -19.5477 2.00000 32 -19.5432 2.00000 33 -19.5194 2.00000 34 -19.4936 2.00000 35 -19.4908 2.00000 36 -19.4757 2.00000 37 -19.2969 2.00000 38 -19.2751 2.00000 39 -19.2289 2.00000 40 -19.2198 2.00000 41 -19.2099 2.00000 42 -19.1999 2.00000 43 -19.1846 2.00000 44 -19.1776 2.00000 45 -19.1700 2.00000 46 -19.1601 2.00000 47 -19.1052 2.00000 48 -19.1027 2.00000 49 -19.0846 2.00000 50 -19.0604 2.00000 51 -18.9625 2.00000 52 -18.9308 2.00000 53 -18.9223 2.00000 54 -18.9222 2.00000 55 -18.8797 2.00000 56 -18.8664 2.00000 57 -18.8643 2.00000 58 -18.8607 2.00000 59 -18.8219 2.00000 60 -18.8021 2.00000 61 -18.7662 2.00000 62 -18.7433 2.00000 63 -13.4369 2.00000 64 -13.4365 2.00000 65 -12.8711 2.00000 66 -12.8707 2.00000 67 -12.7964 2.00000 68 -12.7957 2.00000 69 -12.7261 2.00000 70 -12.7259 2.00000 71 -11.5011 2.00000 72 -11.5007 2.00000 73 -11.4929 2.00000 74 -11.4921 2.00000 75 -11.4643 2.00000 76 -11.4640 2.00000 77 -11.1826 2.00000 78 -11.1825 2.00000 79 -11.1600 2.00000 80 -11.1596 2.00000 81 -11.1483 2.00000 82 -11.1481 2.00000 83 -11.1283 2.00000 84 -11.1281 2.00000 85 -11.0954 2.00000 86 -11.0953 2.00000 87 -11.0660 2.00000 88 -11.0658 2.00000 89 -11.0426 2.00000 90 -11.0423 2.00000 91 -11.0394 2.00000 92 -11.0392 2.00000 93 -11.0274 2.00000 94 -11.0273 2.00000 95 -9.4436 2.00000 96 -9.2508 2.00000 97 -9.2309 2.00000 98 -9.0874 2.00000 99 -9.0513 2.00000 100 -8.9017 2.00000 101 -8.8869 2.00000 102 -8.7228 2.00000 103 -8.0413 2.00000 104 -7.9754 2.00000 105 -7.9126 2.00000 106 -7.7001 2.00000 107 -7.6956 2.00000 108 -7.6568 2.00000 109 -7.6334 2.00000 110 -7.5921 2.00000 111 -7.5677 2.00000 112 -7.5615 2.00000 113 -7.5022 2.00000 114 -7.4362 2.00000 115 -7.4173 2.00000 116 -7.3897 2.00000 117 -7.3720 2.00000 118 -7.3575 2.00000 119 -7.2987 2.00000 120 -7.2803 2.00000 121 -7.2675 2.00000 122 -7.1871 2.00000 123 -7.1502 2.00000 124 -7.0831 2.00000 125 -7.0471 2.00000 126 -6.9162 2.00000 127 -6.8973 2.00000 128 -6.8891 2.00000 129 -6.7630 2.00000 130 -6.7271 2.00000 131 -6.6881 2.00000 132 -6.6737 2.00000 133 -6.5808 2.00000 134 -6.5505 2.00000 135 -6.5474 2.00000 136 -6.5396 2.00000 137 -6.3781 2.00000 138 -6.3068 2.00000 139 -6.3010 2.00000 140 -6.2925 2.00000 141 -6.2594 2.00000 142 -6.1513 2.00000 143 -6.1463 2.00000 144 -6.1321 2.00000 145 -5.9433 2.00000 146 -5.9331 2.00000 147 -5.7330 2.00000 148 -5.7171 2.00000 149 -5.3344 2.00000 150 -5.2985 2.00000 151 -5.1554 2.00000 152 -5.1460 2.00000 153 -4.9372 2.00000 154 -4.9354 2.00000 155 -4.8368 2.00000 156 -4.8051 2.00000 157 -4.7627 2.00000 158 -4.7342 2.00000 159 -4.6164 2.00000 160 -4.5980 2.00000 161 -4.5956 2.00000 162 -4.5690 2.00000 163 -4.4322 2.00000 164 -4.4222 2.00000 165 -4.3115 2.00000 166 -4.2823 2.00000 167 -4.2367 2.00000 168 -4.1991 2.00000 169 -3.8182 2.00000 170 -3.8062 2.00000 171 -3.7615 2.00000 172 -3.6423 2.00000 173 -3.5937 2.00000 174 -3.5924 2.00000 175 -3.5138 2.00000 176 -3.4438 2.00000 177 -3.3868 2.00000 178 -3.3518 2.00000 179 -3.3491 2.00000 180 -3.3401 2.00000 181 -3.3217 2.00000 182 -3.2478 2.00000 183 -3.2286 2.00000 184 -3.2124 2.00000 185 -3.1932 2.00000 186 -3.1772 2.00000 187 -3.1645 2.00000 188 -3.1317 2.00000 189 -3.1148 2.00000 190 -3.1004 2.00000 191 -3.0717 2.00000 192 -3.0569 2.00000 193 -3.0391 2.00000 194 -2.9539 2.00000 195 -2.9398 2.00000 196 -2.9176 2.00000 197 -2.8801 2.00000 198 -2.8616 2.00000 199 -2.7859 2.00000 200 -2.7809 2.00000 201 -2.7409 2.00000 202 -2.7336 2.00000 203 -2.6363 2.00000 204 -2.6310 2.00000 205 -2.6066 2.00000 206 -2.5820 2.00000 207 -2.5389 2.00000 208 -2.5290 2.00000 209 -2.3931 2.00000 210 -2.3610 2.00000 211 -2.3249 2.00000 212 -2.3051 2.00000 213 -2.2585 2.00000 214 -2.2505 2.00000 215 -2.1891 2.00000 216 -2.1813 2.00000 217 -2.1603 2.00000 218 -2.0442 2.00000 219 -2.0413 2.00000 220 -1.9705 2.00000 221 -1.9520 2.00000 222 -1.9514 2.00000 223 -1.8684 2.00000 224 -1.7731 2.00000 225 -1.7722 2.00000 226 -1.7629 2.00000 227 -1.7540 2.00000 228 -1.7402 2.00000 229 -1.5675 2.00000 230 -1.5516 2.00000 231 -1.5444 2.00000 232 -1.5341 2.00000 233 -1.4912 2.00000 234 -1.4771 2.00000 235 -1.4362 2.00000 236 -1.4021 2.00000 237 -1.3349 2.00000 238 -1.3096 2.00000 239 -1.2623 2.00000 240 -1.2288 2.00000 241 -1.2081 2.00000 242 -1.1883 2.00000 243 -1.1795 2.00000 244 -1.1727 2.00000 245 -1.1300 2.00000 246 -1.1239 2.00000 247 -1.0982 2.00000 248 -1.0531 2.00000 249 -1.0511 2.00000 250 -1.0216 2.00000 251 -0.9981 2.00000 252 -0.9947 2.00000 253 -0.9830 2.00000 254 -0.9806 2.00000 255 -0.9489 2.00000 256 -0.9338 2.00000 257 -0.9074 2.00000 258 -0.8921 2.00000 259 -0.8918 2.00000 260 -0.8747 2.00000 261 -0.8576 2.00000 262 -0.8390 2.00000 263 -0.8199 2.00000 264 -0.8177 2.00000 265 -0.8022 2.00000 266 -0.7919 2.00000 267 -0.7894 2.00000 268 -0.7654 2.00000 269 -0.7258 2.00000 270 -0.7252 2.00000 271 -0.7116 2.00000 272 -0.6796 2.00000 273 -0.6544 2.00000 274 -0.6475 2.00000 275 -0.6013 2.00000 276 -0.5772 2.00000 277 -0.5633 2.00000 278 -0.4838 2.00000 279 -0.3641 2.00000 280 -0.3554 2.00000 281 5.3898 0.00000 282 5.7034 0.00000 283 5.8057 0.00000 284 5.8795 0.00000 285 6.4081 0.00000 286 6.4810 0.00000 287 6.6247 0.00000 288 6.7532 0.00000 289 6.7605 0.00000 290 6.9088 0.00000 291 7.0940 0.00000 292 7.1041 0.00000 293 7.1735 0.00000 294 7.2754 0.00000 295 7.3058 0.00000 296 7.3708 0.00000 297 7.3732 0.00000 298 7.4662 0.00000 299 7.5197 0.00000 300 7.5223 0.00000 301 7.5930 0.00000 302 7.6492 0.00000 303 7.6565 0.00000 304 7.7955 0.00000 305 7.8319 0.00000 306 7.8393 0.00000 307 7.8958 0.00000 308 7.9179 0.00000 309 7.9259 0.00000 310 7.9600 0.00000 311 8.0397 0.00000 312 8.0400 0.00000 313 8.0660 0.00000 314 8.1158 0.00000 315 8.1268 0.00000 316 8.1680 0.00000 317 8.2056 0.00000 318 8.2134 0.00000 319 8.2580 0.00000 320 8.2626 0.00000 321 8.3735 0.00000 322 8.3797 0.00000 323 8.4096 0.00000 324 8.4272 0.00000 325 8.4745 0.00000 326 8.4753 0.00000 327 8.5134 0.00000 328 8.5272 0.00000 329 8.5500 0.00000 330 8.5812 0.00000 331 8.6389 0.00000 332 8.6450 0.00000 333 8.6760 0.00000 334 8.7108 0.00000 335 8.7666 0.00000 336 8.8014 0.00000 337 8.8156 0.00000 338 8.8173 0.00000 339 8.8538 0.00000 340 8.9274 0.00000 341 8.9458 0.00000 342 8.9937 0.00000 343 9.0493 0.00000 344 9.0516 0.00000 345 9.0967 0.00000 346 9.1088 0.00000 347 9.1561 0.00000 348 9.1638 0.00000 349 9.1709 0.00000 350 9.1905 0.00000 351 9.1989 0.00000 352 9.2792 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9869 2.00000 2 -27.9869 2.00000 3 -27.6465 2.00000 4 -27.6465 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5417 2.00000 8 -27.5416 2.00000 9 -23.4667 2.00000 10 -23.4604 2.00000 11 -23.4012 2.00000 12 -23.3945 2.00000 13 -23.1223 2.00000 14 -23.1146 2.00000 15 -23.0599 2.00000 16 -23.0573 2.00000 17 -20.0195 2.00000 18 -19.9877 2.00000 19 -19.9389 2.00000 20 -19.8976 2.00000 21 -19.7582 2.00000 22 -19.7552 2.00000 23 -19.7377 2.00000 24 -19.7333 2.00000 25 -19.6785 2.00000 26 -19.6692 2.00000 27 -19.6340 2.00000 28 -19.6328 2.00000 29 -19.5534 2.00000 30 -19.5533 2.00000 31 -19.5528 2.00000 32 -19.5389 2.00000 33 -19.5191 2.00000 34 -19.4966 2.00000 35 -19.4908 2.00000 36 -19.4736 2.00000 37 -19.2929 2.00000 38 -19.2774 2.00000 39 -19.2346 2.00000 40 -19.2148 2.00000 41 -19.2122 2.00000 42 -19.2007 2.00000 43 -19.1868 2.00000 44 -19.1731 2.00000 45 -19.1705 2.00000 46 -19.1630 2.00000 47 -19.1055 2.00000 48 -19.0961 2.00000 49 -19.0819 2.00000 50 -19.0658 2.00000 51 -18.9618 2.00000 52 -18.9308 2.00000 53 -18.9233 2.00000 54 -18.9229 2.00000 55 -18.8804 2.00000 56 -18.8670 2.00000 57 -18.8632 2.00000 58 -18.8600 2.00000 59 -18.8217 2.00000 60 -18.8022 2.00000 61 -18.7664 2.00000 62 -18.7434 2.00000 63 -13.4373 2.00000 64 -13.4361 2.00000 65 -12.8730 2.00000 66 -12.8686 2.00000 67 -12.7973 2.00000 68 -12.7946 2.00000 69 -12.7283 2.00000 70 -12.7238 2.00000 71 -11.5011 2.00000 72 -11.5009 2.00000 73 -11.4943 2.00000 74 -11.4908 2.00000 75 -11.4642 2.00000 76 -11.4641 2.00000 77 -11.1845 2.00000 78 -11.1801 2.00000 79 -11.1601 2.00000 80 -11.1560 2.00000 81 -11.1528 2.00000 82 -11.1489 2.00000 83 -11.1311 2.00000 84 -11.1235 2.00000 85 -11.0973 2.00000 86 -11.0947 2.00000 87 -11.0685 2.00000 88 -11.0632 2.00000 89 -11.0443 2.00000 90 -11.0405 2.00000 91 -11.0404 2.00000 92 -11.0381 2.00000 93 -11.0288 2.00000 94 -11.0260 2.00000 95 -9.4439 2.00000 96 -9.2489 2.00000 97 -9.2283 2.00000 98 -9.0784 2.00000 99 -9.0585 2.00000 100 -8.9031 2.00000 101 -8.8957 2.00000 102 -8.7180 2.00000 103 -8.0440 2.00000 104 -7.9722 2.00000 105 -7.9113 2.00000 106 -7.7148 2.00000 107 -7.6787 2.00000 108 -7.6729 2.00000 109 -7.6284 2.00000 110 -7.6070 2.00000 111 -7.5839 2.00000 112 -7.5034 2.00000 113 -7.4964 2.00000 114 -7.4424 2.00000 115 -7.4354 2.00000 116 -7.4019 2.00000 117 -7.3846 2.00000 118 -7.3148 2.00000 119 -7.2915 2.00000 120 -7.2912 2.00000 121 -7.2684 2.00000 122 -7.1761 2.00000 123 -7.1755 2.00000 124 -7.1011 2.00000 125 -7.0267 2.00000 126 -6.9065 2.00000 127 -6.8941 2.00000 128 -6.8813 2.00000 129 -6.7825 2.00000 130 -6.7508 2.00000 131 -6.6747 2.00000 132 -6.6314 2.00000 133 -6.6229 2.00000 134 -6.6176 2.00000 135 -6.5236 2.00000 136 -6.5003 2.00000 137 -6.3596 2.00000 138 -6.3075 2.00000 139 -6.3034 2.00000 140 -6.2914 2.00000 141 -6.2581 2.00000 142 -6.1775 2.00000 143 -6.1311 2.00000 144 -6.1277 2.00000 145 -5.9589 2.00000 146 -5.9133 2.00000 147 -5.7331 2.00000 148 -5.7243 2.00000 149 -5.3499 2.00000 150 -5.2415 2.00000 151 -5.1911 2.00000 152 -5.1420 2.00000 153 -4.9599 2.00000 154 -4.9283 2.00000 155 -4.8356 2.00000 156 -4.8144 2.00000 157 -4.7893 2.00000 158 -4.6671 2.00000 159 -4.6340 2.00000 160 -4.5938 2.00000 161 -4.5842 2.00000 162 -4.5761 2.00000 163 -4.4745 2.00000 164 -4.4075 2.00000 165 -4.3054 2.00000 166 -4.2903 2.00000 167 -4.2322 2.00000 168 -4.2050 2.00000 169 -3.8108 2.00000 170 -3.8061 2.00000 171 -3.7749 2.00000 172 -3.6370 2.00000 173 -3.6169 2.00000 174 -3.5713 2.00000 175 -3.4839 2.00000 176 -3.4349 2.00000 177 -3.3841 2.00000 178 -3.3754 2.00000 179 -3.3435 2.00000 180 -3.3338 2.00000 181 -3.3154 2.00000 182 -3.2744 2.00000 183 -3.2343 2.00000 184 -3.2098 2.00000 185 -3.1766 2.00000 186 -3.1654 2.00000 187 -3.1606 2.00000 188 -3.1218 2.00000 189 -3.1140 2.00000 190 -3.0967 2.00000 191 -3.0843 2.00000 192 -3.0508 2.00000 193 -3.0365 2.00000 194 -2.9825 2.00000 195 -2.9535 2.00000 196 -2.9431 2.00000 197 -2.8753 2.00000 198 -2.8308 2.00000 199 -2.7982 2.00000 200 -2.7684 2.00000 201 -2.7325 2.00000 202 -2.7201 2.00000 203 -2.6389 2.00000 204 -2.6308 2.00000 205 -2.6152 2.00000 206 -2.5685 2.00000 207 -2.5348 2.00000 208 -2.5206 2.00000 209 -2.4310 2.00000 210 -2.3483 2.00000 211 -2.3158 2.00000 212 -2.3020 2.00000 213 -2.2716 2.00000 214 -2.2452 2.00000 215 -2.1993 2.00000 216 -2.1706 2.00000 217 -2.1565 2.00000 218 -2.0569 2.00000 219 -2.0033 2.00000 220 -1.9937 2.00000 221 -1.9623 2.00000 222 -1.9610 2.00000 223 -1.8716 2.00000 224 -1.7916 2.00000 225 -1.7665 2.00000 226 -1.7632 2.00000 227 -1.7574 2.00000 228 -1.7423 2.00000 229 -1.5631 2.00000 230 -1.5492 2.00000 231 -1.5429 2.00000 232 -1.5336 2.00000 233 -1.4793 2.00000 234 -1.4755 2.00000 235 -1.4284 2.00000 236 -1.3974 2.00000 237 -1.3380 2.00000 238 -1.2967 2.00000 239 -1.2634 2.00000 240 -1.2503 2.00000 241 -1.2170 2.00000 242 -1.2073 2.00000 243 -1.1839 2.00000 244 -1.1793 2.00000 245 -1.1512 2.00000 246 -1.1309 2.00000 247 -1.0747 2.00000 248 -1.0689 2.00000 249 -1.0370 2.00000 250 -1.0152 2.00000 251 -0.9957 2.00000 252 -0.9954 2.00000 253 -0.9531 2.00000 254 -0.9472 2.00000 255 -0.9319 2.00000 256 -0.9173 2.00000 257 -0.9149 2.00000 258 -0.9124 2.00000 259 -0.8941 2.00000 260 -0.8654 2.00000 261 -0.8650 2.00000 262 -0.8596 2.00000 263 -0.8511 2.00000 264 -0.8203 2.00000 265 -0.8190 2.00000 266 -0.7846 2.00000 267 -0.7625 2.00000 268 -0.7414 2.00000 269 -0.7321 2.00000 270 -0.7221 2.00000 271 -0.7123 2.00000 272 -0.6768 2.00000 273 -0.6523 2.00000 274 -0.6521 2.00000 275 -0.6189 2.00000 276 -0.5943 2.00000 277 -0.5559 2.00000 278 -0.4886 2.00000 279 -0.3540 2.00000 280 -0.3536 2.00000 281 5.4747 0.00000 282 5.7263 0.00000 283 5.9532 0.00000 284 6.0012 0.00000 285 6.0542 0.00000 286 6.2310 0.00000 287 6.3631 0.00000 288 6.7210 0.00000 289 7.0002 0.00000 290 7.0167 0.00000 291 7.1604 0.00000 292 7.2212 0.00000 293 7.2393 0.00000 294 7.2909 0.00000 295 7.3380 0.00000 296 7.3816 0.00000 297 7.3998 0.00000 298 7.4006 0.00000 299 7.4582 0.00000 300 7.5826 0.00000 301 7.6194 0.00000 302 7.6693 0.00000 303 7.7674 0.00000 304 7.7821 0.00000 305 7.7913 0.00000 306 7.8585 0.00000 307 7.8911 0.00000 308 7.9054 0.00000 309 7.9112 0.00000 310 7.9911 0.00000 311 8.0125 0.00000 312 8.0585 0.00000 313 8.0840 0.00000 314 8.1269 0.00000 315 8.1371 0.00000 316 8.1552 0.00000 317 8.1577 0.00000 318 8.2331 0.00000 319 8.2400 0.00000 320 8.2739 0.00000 321 8.3021 0.00000 322 8.3405 0.00000 323 8.3793 0.00000 324 8.3837 0.00000 325 8.4220 0.00000 326 8.4374 0.00000 327 8.4674 0.00000 328 8.5510 0.00000 329 8.5746 0.00000 330 8.6103 0.00000 331 8.6288 0.00000 332 8.6696 0.00000 333 8.7176 0.00000 334 8.7678 0.00000 335 8.7724 0.00000 336 8.7918 0.00000 337 8.8051 0.00000 338 8.8617 0.00000 339 8.8790 0.00000 340 8.8994 0.00000 341 8.9151 0.00000 342 8.9266 0.00000 343 8.9435 0.00000 344 9.0471 0.00000 345 9.0570 0.00000 346 9.1089 0.00000 347 9.1812 0.00000 348 9.2189 0.00000 349 9.2253 0.00000 350 9.2346 0.00000 351 9.2622 0.00000 352 9.2720 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.152 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.152 -2.161 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.726 0.000 0.000 -16.480 0.000 0.000 -0.001 -0.001 0.000 -16.729 0.001 0.000 -16.483 0.001 -0.001 -0.001 0.000 0.001 -16.727 0.000 0.001 -16.482 0.000 0.000 -16.480 0.000 0.000 -16.231 0.000 0.000 -0.001 -0.001 0.000 -16.483 0.001 0.000 -16.233 0.001 -0.001 -0.001 0.000 0.001 -16.482 0.000 0.001 -16.232 0.000 0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.224 0.000 0.083 0.016 0.000 -0.071 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.400 0.000 0.000 -1.371 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.017 0.083 0.000 3.232 0.004 0.000 -1.238 0.005 0.000 0.000 0.033 -0.014 -0.005 -0.026 0.016 0.000 0.004 3.332 0.000 0.005 -1.322 0.000 0.000 -0.018 -0.009 -0.011 0.000 0.000 -1.371 0.000 0.000 1.354 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.071 0.000 -1.238 0.005 0.000 1.255 -0.015 0.000 0.000 -0.027 0.014 0.004 0.026 -0.002 0.000 0.005 -1.322 0.000 -0.015 1.322 0.000 0.000 0.014 0.008 0.012 0.000 0.000 0.036 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.011 0.000 0.004 0.012 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2998130 Edisp (eV): -12.71557 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.86598 1160.86598 1160.86598 Ewald -5425.90063 -8324.65022 -7300.81710 0.00000 0.00000 402.72121 Hartree 5825.85407 3877.47050 4329.59077 0.00001 0.00002 267.80576 E(xc) -2509.77557 -2514.32358 -2511.02424 0.00015 0.00002 1.25798 Local -8689.26218 -4052.10227 -5324.52505 0.00178 -0.00001 -646.58280 n-local -688.19913 -696.78637 -688.51776 -0.01444 -0.00013 -1.86941 augment 157.20423 170.41704 156.24473 -0.00192 0.00015 -0.71430 Kinetic 10183.01292 10394.37127 10192.03646 0.06242 0.00110 -23.20245 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82827 -14.90538 -13.59953 -0.00000 0.00000 0.32698 ------------------------------------------------------------------------------------- Total -0.02860 0.35698 0.25425 0.00000 0.00000 -0.25703 in kB -0.03080 0.38451 0.27386 0.00000 0.00000 -0.27686 external pressure = 0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.45 direct lattice vectors reciprocal lattice vectors 19.739514642 0.000000000 -0.101995556 0.050683727 -0.062541181 0.004629393 9.869757321 7.994732268 -0.050997778 0.000000000 0.125082363 0.000000000 -0.861317411 0.000000000 9.429913010 0.000548204 0.000000000 0.106095589 length of vectors 19.739778150 12.701592593 9.469167179 0.080632939 0.125082363 0.106097006 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.138E-04 0.496E+02 0.127E+03 0.232E-11 -.501E+02 0.588E+00 0.000E+00 0.483E+00 0.293E-02 -.194E-06 0.168E-02 0.128E+03 -.138E-04 -.496E+02 -.127E+03 -.880E-11 0.501E+02 -.588E+00 0.000E+00 -.483E+00 -.293E-02 0.194E-06 -.168E-02 -.134E+03 -.361E-06 0.583E+02 0.133E+03 -.319E-11 -.585E+02 0.662E+00 0.000E+00 0.187E+00 -.154E-02 0.163E-06 -.375E-02 0.134E+03 0.361E-06 -.583E+02 -.133E+03 0.571E-12 0.585E+02 -.662E+00 0.000E+00 -.187E+00 0.154E-02 -.163E-06 0.375E-02 -.355E+02 -.767E+02 -.642E+02 0.350E+02 0.761E+02 0.647E+02 0.492E+00 0.581E+00 -.459E+00 -.181E-03 0.118E-02 -.336E-02 0.355E+02 -.767E+02 0.642E+02 -.350E+02 0.761E+02 -.647E+02 -.492E+00 0.581E+00 0.459E+00 0.181E-03 0.118E-02 0.336E-02 0.355E+02 0.767E+02 0.642E+02 -.350E+02 -.761E+02 -.647E+02 -.492E+00 -.581E+00 0.459E+00 0.181E-03 -.118E-02 0.336E-02 -.355E+02 0.767E+02 -.642E+02 0.350E+02 -.761E+02 0.647E+02 0.492E+00 -.581E+00 -.459E+00 -.181E-03 -.118E-02 -.336E-02 -.737E-12 0.478E-14 -.214E-11 -.349E-12 -.152E-12 -.246E-12 0.158E-28 0.000E+00 -.252E-28 -.389E-12 -.660E-12 -.115E-12 0.160E-13 0.726E-13 0.201E-13 -.920E-13 -.131E-13 0.443E-12 -.505E-28 0.000E+00 -.101E-27 -.114E-11 -.356E-13 0.110E-11 -.394E-13 -.278E-13 -.171E-13 -.648E-12 -.257E-11 0.477E-11 0.000E+00 0.000E+00 0.000E+00 -.323E-12 -.561E-12 0.421E-12 -.483E-12 -.406E-12 0.187E-11 0.292E-11 0.183E-11 -.582E-12 0.126E-28 0.000E+00 0.000E+00 0.101E-11 -.563E-12 -.108E-11 -.153E+01 0.142E+01 0.321E+01 0.149E+01 -.126E+01 -.362E+01 0.359E-01 -.114E+00 0.395E+00 0.844E-04 -.324E-03 0.110E-02 0.153E+01 0.142E+01 -.321E+01 -.149E+01 -.126E+01 0.362E+01 -.359E-01 -.114E+00 -.395E+00 -.843E-04 -.324E-03 -.110E-02 0.153E+01 -.142E+01 -.321E+01 -.149E+01 0.126E+01 0.362E+01 -.359E-01 0.114E+00 -.395E+00 -.844E-04 0.324E-03 -.110E-02 -.153E+01 -.142E+01 0.321E+01 0.149E+01 0.126E+01 -.362E+01 0.359E-01 0.114E+00 0.395E+00 0.843E-04 0.324E-03 0.110E-02 -.565E+02 -.212E-01 -.307E+01 0.554E+02 -.171E+01 0.387E+01 0.109E+01 0.175E+01 -.822E+00 -.343E-02 -.284E-02 0.783E-04 0.565E+02 -.212E-01 0.307E+01 -.554E+02 -.171E+01 -.387E+01 -.109E+01 0.175E+01 0.822E+00 0.343E-02 -.284E-02 -.779E-04 0.565E+02 0.212E-01 0.307E+01 -.554E+02 0.171E+01 -.387E+01 -.109E+01 -.175E+01 0.822E+00 0.343E-02 0.284E-02 -.783E-04 -.565E+02 0.212E-01 -.307E+01 0.554E+02 0.171E+01 0.387E+01 0.109E+01 -.175E+01 -.822E+00 -.343E-02 0.284E-02 0.779E-04 0.481E+02 0.206E+01 0.105E+02 -.506E+02 -.859E+00 -.103E+02 0.242E+01 -.119E+01 -.160E+00 0.130E-02 -.141E-02 -.382E-03 -.481E+02 0.206E+01 -.105E+02 0.506E+02 -.859E+00 0.103E+02 -.242E+01 -.119E+01 0.160E+00 -.130E-02 -.141E-02 0.382E-03 -.481E+02 -.206E+01 -.105E+02 0.506E+02 0.859E+00 0.103E+02 -.242E+01 0.119E+01 0.160E+00 -.130E-02 0.141E-02 0.382E-03 0.481E+02 -.206E+01 0.105E+02 -.506E+02 0.859E+00 -.103E+02 0.242E+01 0.119E+01 -.160E+00 0.130E-02 0.141E-02 -.382E-03 0.133E+02 -.703E-05 -.538E+02 -.137E+02 -.347E-13 0.540E+02 0.396E+00 0.000E+00 -.223E+00 0.811E-03 0.397E-06 -.248E-02 -.133E+02 0.703E-05 0.538E+02 0.137E+02 -.193E-11 -.540E+02 -.396E+00 0.000E+00 0.223E+00 -.811E-03 -.397E-06 0.248E-02 0.318E+02 -.159E-05 0.740E+02 -.324E+02 -.709E-11 -.745E+02 0.598E+00 0.000E+00 0.566E+00 0.151E-03 0.370E-06 -.772E-02 -.318E+02 0.159E-05 -.740E+02 0.324E+02 -.102E-12 0.745E+02 -.598E+00 0.000E+00 -.566E+00 -.151E-03 -.370E-06 0.772E-02 0.190E+02 -.784E+02 0.291E+02 -.193E+02 0.786E+02 -.295E+02 0.295E+00 -.139E+00 0.332E+00 -.548E-03 -.893E-03 0.638E-02 -.190E+02 -.784E+02 -.291E+02 0.193E+02 0.786E+02 0.295E+02 -.295E+00 -.139E+00 -.332E+00 0.548E-03 -.893E-03 -.638E-02 -.190E+02 0.784E+02 -.291E+02 0.193E+02 -.786E+02 0.295E+02 -.295E+00 0.139E+00 -.332E+00 0.548E-03 0.893E-03 -.638E-02 0.190E+02 0.784E+02 0.291E+02 -.193E+02 -.786E+02 -.295E+02 0.295E+00 0.139E+00 0.332E+00 -.548E-03 0.893E-03 0.638E-02 0.253E+02 -.217E+03 0.963E+02 -.353E+02 0.253E+03 -.116E+03 0.100E+02 -.357E+02 0.196E+02 -.226E-02 0.892E-02 -.728E-02 -.253E+02 -.217E+03 -.963E+02 0.353E+02 0.253E+03 0.116E+03 -.100E+02 -.357E+02 -.196E+02 0.226E-02 0.892E-02 0.728E-02 -.253E+02 0.217E+03 -.963E+02 0.353E+02 -.253E+03 0.116E+03 -.100E+02 0.357E+02 -.196E+02 0.226E-02 -.892E-02 0.728E-02 0.253E+02 0.217E+03 0.963E+02 -.353E+02 -.253E+03 -.116E+03 0.100E+02 0.357E+02 0.196E+02 -.226E-02 -.892E-02 -.728E-02 0.608E+01 0.225E+03 0.113E+03 -.148E+02 -.262E+03 -.135E+03 0.879E+01 0.361E+02 0.219E+02 -.196E-02 -.122E-02 0.251E-02 -.608E+01 0.225E+03 -.113E+03 0.148E+02 -.262E+03 0.135E+03 -.879E+01 0.361E+02 -.219E+02 0.196E-02 -.122E-02 -.251E-02 -.608E+01 -.225E+03 -.113E+03 0.148E+02 0.262E+03 0.135E+03 -.879E+01 -.361E+02 -.219E+02 0.196E-02 0.122E-02 -.251E-02 0.608E+01 -.225E+03 0.113E+03 -.148E+02 0.262E+03 -.135E+03 0.879E+01 -.361E+02 0.219E+02 -.196E-02 0.122E-02 0.251E-02 0.348E+02 0.448E+01 -.235E+03 -.493E+02 -.537E+01 0.276E+03 0.145E+02 0.884E+00 -.415E+02 0.241E-02 -.294E-02 -.139E-01 -.348E+02 0.448E+01 0.235E+03 0.493E+02 -.537E+01 -.276E+03 -.145E+02 0.884E+00 0.415E+02 -.241E-02 -.294E-02 0.139E-01 -.348E+02 -.448E+01 0.235E+03 0.493E+02 0.537E+01 -.276E+03 -.145E+02 -.884E+00 0.415E+02 -.241E-02 0.294E-02 0.139E-01 0.348E+02 -.448E+01 -.235E+03 -.493E+02 0.537E+01 0.276E+03 0.145E+02 -.884E+00 -.415E+02 0.241E-02 0.294E-02 -.139E-01 -.122E+02 -.201E+03 0.106E+03 0.381E+01 0.235E+03 -.123E+03 0.850E+01 -.340E+02 0.176E+02 -.624E-02 -.118E-01 0.107E-02 0.122E+02 -.201E+03 -.106E+03 -.381E+01 0.235E+03 0.123E+03 -.850E+01 -.340E+02 -.176E+02 0.624E-02 -.118E-01 -.107E-02 0.122E+02 0.201E+03 -.106E+03 -.381E+01 -.235E+03 0.123E+03 -.850E+01 0.340E+02 -.176E+02 0.624E-02 0.118E-01 -.107E-02 -.122E+02 0.201E+03 0.106E+03 0.381E+01 -.235E+03 -.123E+03 0.850E+01 0.340E+02 0.176E+02 -.624E-02 0.118E-01 0.107E-02 0.143E+02 0.195E+03 0.108E+03 -.251E+02 -.228E+03 -.125E+03 0.108E+02 0.325E+02 0.176E+02 -.573E-02 -.744E-02 -.576E-02 -.143E+02 0.195E+03 -.108E+03 0.251E+02 -.228E+03 0.125E+03 -.108E+02 0.325E+02 -.176E+02 0.573E-02 -.744E-02 0.576E-02 -.143E+02 -.195E+03 -.108E+03 0.251E+02 0.228E+03 0.125E+03 -.108E+02 -.325E+02 -.176E+02 0.573E-02 0.744E-02 0.576E-02 0.143E+02 -.195E+03 0.108E+03 -.251E+02 0.228E+03 -.125E+03 0.108E+02 -.325E+02 0.176E+02 -.573E-02 0.744E-02 -.576E-02 0.284E+02 -.213E+01 -.219E+03 -.408E+02 0.293E+01 0.258E+03 0.125E+02 -.776E+00 -.389E+02 -.498E-02 -.392E-02 0.847E-02 -.284E+02 -.213E+01 0.219E+03 0.408E+02 0.293E+01 -.258E+03 -.125E+02 -.776E+00 0.389E+02 0.498E-02 -.392E-02 -.847E-02 -.284E+02 0.213E+01 0.219E+03 0.408E+02 -.293E+01 -.258E+03 -.125E+02 0.776E+00 0.389E+02 0.498E-02 0.392E-02 -.847E-02 0.284E+02 0.213E+01 -.219E+03 -.408E+02 -.293E+01 0.258E+03 0.125E+02 0.776E+00 -.389E+02 -.498E-02 0.392E-02 0.847E-02 -.246E+03 -.487E+02 -.112E+02 0.287E+03 0.552E+02 0.151E+02 -.404E+02 -.652E+01 -.392E+01 0.513E-02 -.116E-02 0.381E-02 0.246E+03 -.487E+02 0.112E+02 -.287E+03 0.552E+02 -.151E+02 0.404E+02 -.652E+01 0.392E+01 -.513E-02 -.116E-02 -.381E-02 0.246E+03 0.487E+02 0.112E+02 -.287E+03 -.552E+02 -.151E+02 0.404E+02 0.652E+01 0.392E+01 -.513E-02 0.116E-02 -.381E-02 -.246E+03 0.487E+02 -.112E+02 0.287E+03 -.552E+02 0.151E+02 -.404E+02 0.652E+01 -.392E+01 0.513E-02 0.116E-02 0.381E-02 -.272E+03 0.181E+02 -.141E+01 0.319E+03 -.195E+02 0.225E+01 -.471E+02 0.140E+01 -.865E+00 0.312E-02 -.272E-02 0.852E-03 0.272E+03 0.181E+02 0.141E+01 -.319E+03 -.195E+02 -.225E+01 0.471E+02 0.140E+01 0.865E+00 -.312E-02 -.272E-02 -.852E-03 0.272E+03 -.181E+02 0.141E+01 -.319E+03 0.195E+02 -.225E+01 0.471E+02 -.140E+01 0.865E+00 -.312E-02 0.272E-02 -.852E-03 -.272E+03 -.181E+02 -.141E+01 0.319E+03 0.195E+02 0.225E+01 -.471E+02 -.140E+01 -.865E+00 0.312E-02 0.272E-02 0.852E-03 -.768E+01 -.431E-05 -.116E+03 -.630E+01 0.190E-11 0.830E+02 0.140E+02 0.000E+00 0.328E+02 -.459E-02 -.966E-07 -.259E-02 0.768E+01 0.431E-05 0.116E+03 0.630E+01 -.217E-11 -.830E+02 -.140E+02 0.000E+00 -.328E+02 0.459E-02 0.966E-07 0.259E-02 0.134E+00 0.300E-05 -.106E+03 -.413E+01 0.287E-11 0.732E+02 0.400E+01 0.000E+00 0.330E+02 -.481E-02 -.608E-07 0.448E-03 -.134E+00 -.300E-05 0.106E+03 0.413E+01 -.366E-11 -.732E+02 -.400E+01 0.000E+00 -.330E+02 0.481E-02 0.608E-07 -.448E-03 0.225E+02 0.522E+02 -.498E+00 -.279E+02 -.198E+02 -.883E+01 0.545E+01 -.324E+02 0.938E+01 -.828E-02 0.269E-02 -.102E-01 -.225E+02 0.522E+02 0.498E+00 0.279E+02 -.198E+02 0.883E+01 -.545E+01 -.324E+02 -.938E+01 0.828E-02 0.269E-02 0.102E-01 -.225E+02 -.522E+02 0.498E+00 0.279E+02 0.198E+02 0.883E+01 -.545E+01 0.324E+02 -.938E+01 0.828E-02 -.269E-02 0.102E-01 0.225E+02 -.522E+02 -.498E+00 -.279E+02 0.198E+02 -.883E+01 0.545E+01 0.324E+02 0.938E+01 -.828E-02 -.269E-02 -.102E-01 0.190E+02 -.107E+03 0.146E+03 -.549E+02 0.100E+03 -.163E+03 0.359E+02 0.647E+01 0.172E+02 -.109E-02 -.389E-03 -.397E-02 -.190E+02 -.107E+03 -.146E+03 0.549E+02 0.100E+03 0.163E+03 -.359E+02 0.647E+01 -.172E+02 0.109E-02 -.390E-03 0.397E-02 -.190E+02 0.107E+03 -.146E+03 0.549E+02 -.100E+03 0.163E+03 -.359E+02 -.647E+01 -.172E+02 0.109E-02 0.389E-03 0.397E-02 0.190E+02 0.107E+03 0.146E+03 -.549E+02 -.100E+03 -.163E+03 0.359E+02 -.647E+01 0.172E+02 -.109E-02 0.390E-03 -.397E-02 0.234E+02 0.113E+03 0.867E+02 -.606E+02 -.102E+03 -.855E+02 0.372E+02 -.114E+02 -.119E+01 -.410E-02 -.201E-02 -.297E-02 -.234E+02 0.113E+03 -.867E+02 0.606E+02 -.102E+03 0.855E+02 -.372E+02 -.114E+02 0.119E+01 0.410E-02 -.201E-02 0.297E-02 -.234E+02 -.113E+03 -.867E+02 0.606E+02 0.102E+03 0.855E+02 -.372E+02 0.114E+02 0.119E+01 0.410E-02 0.201E-02 0.297E-02 0.234E+02 -.113E+03 0.867E+02 -.606E+02 0.102E+03 -.855E+02 0.372E+02 0.114E+02 -.119E+01 -.410E-02 0.201E-02 -.297E-02 -.186E+02 0.342E+02 -.282E+02 0.397E+02 -.121E+02 0.410E+02 -.211E+02 -.222E+02 -.128E+02 0.399E-03 0.482E-02 0.915E-03 0.186E+02 0.342E+02 0.282E+02 -.397E+02 -.121E+02 -.410E+02 0.211E+02 -.222E+02 0.128E+02 -.400E-03 0.482E-02 -.915E-03 0.186E+02 -.342E+02 0.282E+02 -.397E+02 0.121E+02 -.410E+02 0.211E+02 0.222E+02 0.128E+02 -.399E-03 -.482E-02 -.915E-03 -.186E+02 -.342E+02 -.282E+02 0.397E+02 0.121E+02 0.410E+02 -.211E+02 0.222E+02 -.128E+02 0.400E-03 -.482E-02 0.915E-03 0.337E+02 0.435E-06 -.492E+02 -.618E+02 -.694E-12 0.265E+02 0.281E+02 0.271E-19 0.227E+02 -.359E-02 -.114E-06 0.146E-01 -.337E+02 -.435E-06 0.492E+02 0.618E+02 -.362E-12 -.265E+02 -.281E+02 -.271E-19 -.227E+02 0.359E-02 0.114E-06 -.146E-01 -.724E+02 -.208E-05 -.364E+02 0.802E+02 0.319E-12 0.379E+02 -.785E+01 0.000E+00 -.147E+01 -.202E-03 -.378E-07 0.173E-03 0.724E+02 0.208E-05 0.364E+02 -.802E+02 -.388E-12 -.379E+02 0.785E+01 0.000E+00 0.147E+01 0.202E-03 0.378E-07 -.173E-03 0.318E+02 -.997E-06 -.916E+02 -.358E+02 0.121E-12 0.991E+02 0.402E+01 0.000E+00 -.744E+01 -.118E-03 -.114E-07 0.288E-03 -.318E+02 0.997E-06 0.916E+02 0.358E+02 -.173E-12 -.991E+02 -.402E+01 0.000E+00 0.744E+01 0.118E-03 0.114E-07 -.288E-03 -.528E+02 0.301E-05 -.384E+02 0.595E+02 0.110E-12 0.412E+02 -.672E+01 0.000E+00 -.284E+01 -.512E-03 -.268E-07 0.233E-03 0.528E+02 -.301E-05 0.384E+02 -.595E+02 -.271E-12 -.412E+02 0.672E+01 0.000E+00 0.284E+01 0.512E-03 0.268E-07 -.233E-03 0.483E+02 0.859E-06 -.885E+02 -.535E+02 0.253E-12 0.952E+02 0.520E+01 0.000E+00 -.663E+01 -.105E-03 0.531E-07 -.120E-03 -.483E+02 -.859E-06 0.885E+02 0.535E+02 -.349E-12 -.952E+02 -.520E+01 0.000E+00 0.663E+01 0.105E-03 -.531E-07 0.120E-03 -.364E+02 0.277E+02 -.477E+02 0.408E+02 -.297E+02 0.528E+02 -.441E+01 0.198E+01 -.508E+01 -.602E-05 0.428E-04 -.500E-03 0.364E+02 0.277E+02 0.477E+02 -.408E+02 -.297E+02 -.528E+02 0.441E+01 0.198E+01 0.508E+01 0.606E-05 0.427E-04 0.500E-03 0.364E+02 -.277E+02 0.477E+02 -.408E+02 0.297E+02 -.528E+02 0.441E+01 -.198E+01 0.508E+01 0.602E-05 -.428E-04 0.500E-03 -.364E+02 -.277E+02 -.477E+02 0.408E+02 0.297E+02 0.528E+02 -.441E+01 -.198E+01 -.508E+01 -.606E-05 -.427E-04 -.500E-03 0.399E+02 0.656E+02 0.203E+02 -.441E+02 -.718E+02 -.222E+02 0.412E+01 0.613E+01 0.195E+01 -.291E-03 0.388E-03 -.698E-03 -.399E+02 0.656E+02 -.203E+02 0.441E+02 -.718E+02 0.222E+02 -.412E+01 0.613E+01 -.195E+01 0.290E-03 0.388E-03 0.698E-03 -.399E+02 -.656E+02 -.203E+02 0.441E+02 0.718E+02 0.222E+02 -.412E+01 -.613E+01 -.195E+01 0.291E-03 -.388E-03 0.698E-03 0.399E+02 -.656E+02 0.203E+02 -.441E+02 0.718E+02 -.222E+02 0.412E+01 -.613E+01 0.195E+01 -.290E-03 -.388E-03 -.698E-03 -.619E+02 -.178E+02 0.470E+02 0.689E+02 0.174E+02 -.508E+02 -.691E+01 0.449E+00 0.376E+01 -.567E-03 -.861E-04 -.295E-04 0.619E+02 -.178E+02 -.470E+02 -.689E+02 0.174E+02 0.508E+02 0.691E+01 0.449E+00 -.376E+01 0.568E-03 -.862E-04 0.294E-04 0.619E+02 0.178E+02 -.470E+02 -.689E+02 -.174E+02 0.508E+02 0.691E+01 -.449E+00 -.376E+01 0.567E-03 0.861E-04 0.295E-04 -.619E+02 0.178E+02 0.470E+02 0.689E+02 -.174E+02 -.508E+02 -.691E+01 -.449E+00 0.376E+01 -.568E-03 0.862E-04 -.294E-04 -.214E+02 -.461E+02 -.241E+02 0.230E+02 0.497E+02 0.309E+02 -.152E+01 -.361E+01 -.680E+01 0.662E-05 -.200E-03 0.195E-03 0.214E+02 -.461E+02 0.241E+02 -.230E+02 0.497E+02 -.309E+02 0.152E+01 -.361E+01 0.680E+01 -.662E-05 -.200E-03 -.195E-03 0.214E+02 0.461E+02 0.241E+02 -.230E+02 -.497E+02 -.309E+02 0.152E+01 0.361E+01 0.680E+01 -.662E-05 0.200E-03 -.195E-03 -.214E+02 0.461E+02 -.241E+02 0.230E+02 -.497E+02 0.309E+02 -.152E+01 0.361E+01 -.680E+01 0.662E-05 0.200E-03 0.195E-03 -.479E+02 0.232E+02 0.648E+02 0.529E+02 -.227E+02 -.715E+02 -.496E+01 -.485E+00 0.672E+01 -.159E-03 -.310E-03 -.295E-03 0.479E+02 0.232E+02 -.648E+02 -.529E+02 -.227E+02 0.715E+02 0.496E+01 -.485E+00 -.672E+01 0.159E-03 -.311E-03 0.295E-03 0.479E+02 -.232E+02 -.648E+02 -.529E+02 0.227E+02 0.715E+02 0.496E+01 0.485E+00 -.672E+01 0.159E-03 0.310E-03 0.295E-03 -.479E+02 -.232E+02 0.648E+02 0.529E+02 0.227E+02 -.715E+02 -.496E+01 0.485E+00 0.672E+01 -.159E-03 0.311E-03 -.295E-03 -.370E+02 0.556E+02 -.235E+02 0.405E+02 -.602E+02 0.292E+02 -.348E+01 0.461E+01 -.574E+01 -.607E-03 -.197E-03 -.434E-03 0.370E+02 0.556E+02 0.235E+02 -.405E+02 -.602E+02 -.292E+02 0.348E+01 0.461E+01 0.574E+01 0.607E-03 -.197E-03 0.434E-03 0.370E+02 -.556E+02 0.235E+02 -.405E+02 0.602E+02 -.292E+02 0.348E+01 -.461E+01 0.574E+01 0.607E-03 0.197E-03 0.434E-03 -.370E+02 -.556E+02 -.235E+02 0.405E+02 0.602E+02 0.292E+02 -.348E+01 -.461E+01 -.574E+01 -.607E-03 0.197E-03 -.434E-03 -.272E+01 0.799E+02 -.310E+01 0.343E+01 -.876E+02 0.252E+01 -.731E+00 0.764E+01 0.576E+00 -.593E-04 0.908E-04 0.365E-03 0.272E+01 0.799E+02 0.310E+01 -.343E+01 -.876E+02 -.252E+01 0.731E+00 0.764E+01 -.576E+00 0.593E-04 0.908E-04 -.365E-03 0.272E+01 -.799E+02 0.310E+01 -.343E+01 0.876E+02 -.252E+01 0.731E+00 -.764E+01 -.576E+00 0.593E-04 -.908E-04 -.365E-03 -.272E+01 -.799E+02 -.310E+01 0.343E+01 0.876E+02 0.252E+01 -.731E+00 -.764E+01 0.576E+00 -.593E-04 -.908E-04 0.365E-03 0.453E+02 -.998E+01 0.211E+02 -.520E+02 0.117E+02 -.249E+02 0.672E+01 -.173E+01 0.380E+01 -.685E-04 0.155E-03 0.676E-03 -.453E+02 -.998E+01 -.211E+02 0.520E+02 0.117E+02 0.249E+02 -.672E+01 -.173E+01 -.380E+01 0.686E-04 0.155E-03 -.676E-03 -.453E+02 0.998E+01 -.211E+02 0.520E+02 -.117E+02 0.249E+02 -.672E+01 0.173E+01 -.380E+01 0.685E-04 -.155E-03 -.676E-03 0.453E+02 0.998E+01 0.211E+02 -.520E+02 -.117E+02 -.249E+02 0.672E+01 0.173E+01 0.380E+01 -.686E-04 -.155E-03 0.676E-03 -.591E+02 -.403E-05 0.157E+02 0.661E+02 -.124E-13 -.182E+02 -.703E+01 0.000E+00 0.242E+01 0.719E-03 -.101E-06 0.438E-03 0.591E+02 0.403E-05 -.157E+02 -.661E+02 -.232E-12 0.182E+02 0.703E+01 0.000E+00 -.242E+01 -.719E-03 0.101E-06 -.438E-03 0.132E+02 -.691E-06 -.789E+02 -.136E+02 -.235E-12 0.870E+02 0.414E+00 0.000E+00 -.808E+01 -.374E-03 0.757E-08 -.208E-03 -.132E+02 0.691E-06 0.789E+02 0.136E+02 0.681E-13 -.870E+02 -.414E+00 0.000E+00 0.808E+01 0.374E-03 -.757E-08 0.208E-03 ----------------------------------------------------------------------------------------------- -.180E-10 0.261E-10 -.221E-10 0.203E-12 -.129E-11 -.227E-12 0.172E-14 -.799E-14 -.338E-13 -.155E-10 -.105E-09 -.481E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37994 0.00000 3.90528 -0.001134 -0.000000 -0.007163 5.49826 0.00000 5.42264 0.001134 -0.000000 0.007163 2.97180 0.00000 8.74835 0.002689 -0.000000 0.010415 15.90640 0.00000 0.57956 -0.002689 -0.000000 -0.010415 22.86752 4.95287 7.82263 -0.000631 0.000537 -0.006234 15.75019 4.95287 1.40329 0.000631 0.000537 0.006234 5.88043 3.04186 1.45428 0.000631 -0.000537 0.006234 12.99776 3.04186 7.87363 -0.000631 -0.000537 -0.006234 9.43910 0.00000 4.66396 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50422 3.99737 4.68946 0.000000 -0.000000 -0.000000 14.37398 3.99737 4.63846 0.000000 -0.000000 -0.000000 19.55824 4.00279 2.21321 -0.004670 0.015463 -0.002743 19.05947 4.00279 7.01272 0.004670 0.015463 0.002743 9.18971 3.99194 7.06371 0.004670 -0.015463 0.002743 9.68848 3.99194 2.26420 -0.004670 -0.015463 -0.002743 21.19736 5.27949 4.76178 -0.012172 -0.001160 -0.004704 17.42035 5.27949 4.46414 0.012172 -0.001160 0.004704 7.55060 2.71525 4.51514 0.012172 0.001160 0.004704 11.32760 2.71525 4.81278 -0.012172 0.001160 -0.004704 16.94927 2.72817 9.22871 -0.010504 -0.002167 -0.001374 21.66845 2.72817 -0.00278 0.010504 -0.002167 0.001374 11.79869 5.26656 0.04821 0.010504 0.002167 0.001374 7.07951 5.26656 9.27970 -0.010504 0.002167 -0.001374 3.87358 0.00000 2.53787 -0.010352 -0.000000 0.002129 15.00461 0.00000 6.79004 0.010352 -0.000000 -0.002129 2.23554 0.00000 5.70183 -0.001952 -0.000000 0.005653 16.64266 0.00000 3.62609 0.001952 -0.000000 -0.005653 23.23928 6.21295 1.16883 0.004386 -0.002791 0.001819 15.37843 6.21295 8.05709 -0.004386 -0.002791 -0.001819 5.50868 1.78178 8.10809 -0.004386 0.002791 -0.001819 13.36952 1.78178 1.21983 0.004386 0.002791 0.001819 20.33880 3.85485 8.57727 -0.009280 -0.006846 0.006310 18.27891 3.85485 0.64866 0.009280 -0.006846 -0.006310 8.40916 4.13988 0.69965 0.009280 0.006846 -0.006310 10.46904 4.13988 8.62826 -0.009280 0.006846 0.006310 20.78617 4.15404 3.89133 0.018756 -0.007026 0.001857 17.83154 4.15404 5.33459 -0.018756 -0.007026 -0.001857 7.96179 3.84069 5.38559 -0.018756 0.007026 -0.001857 10.91641 3.84069 3.94233 0.018756 0.007026 0.001857 20.61508 5.11801 6.10607 0.008132 -0.000973 0.019101 18.00263 5.11801 3.11985 -0.008132 -0.000973 -0.019101 8.13287 2.87672 3.17085 -0.008132 0.000973 -0.019101 10.74532 2.87672 6.15706 0.008132 0.000973 0.019101 20.75343 6.57764 4.14707 0.013810 0.006725 -0.005369 17.86428 6.57764 5.07885 -0.013810 0.006725 0.005369 7.99452 1.41709 5.12985 -0.013810 -0.006725 0.005369 10.88367 1.41709 4.19807 0.013810 -0.006725 -0.005369 20.29076 1.43841 8.84320 -0.003049 -0.004774 -0.003029 18.32695 1.43841 0.38272 0.003049 -0.004774 0.003029 8.45719 6.55632 0.43372 0.003049 0.004774 0.003029 10.42101 6.55632 8.89420 -0.003049 0.004774 -0.003029 21.13551 2.91597 1.37986 0.000763 0.008775 0.001967 17.48221 2.91597 7.84606 -0.000763 0.008775 -0.001967 7.61245 5.07876 7.89706 -0.000763 -0.008775 -0.001967 11.26575 5.07876 1.43086 0.000763 -0.008775 0.001967 22.68392 5.35261 4.86590 -0.020197 -0.005098 -0.006987 15.93380 5.35261 4.36002 0.020197 -0.005098 0.006987 6.06404 2.64212 4.41102 0.020197 0.005098 0.006987 12.81416 2.64212 4.91690 -0.020197 0.005098 -0.006987 3.39890 2.68040 0.11535 0.011349 -0.002701 0.000941 15.47929 2.68040 9.21257 -0.011349 -0.002701 -0.000941 25.34905 5.31433 9.16157 -0.011349 0.002701 -0.000941 13.26866 5.31433 0.06435 0.011349 0.002701 0.000941 0.70864 0.00000 1.95524 0.015839 -0.000000 0.015903 18.16956 0.00000 7.37268 -0.015839 -0.000000 -0.015903 9.97590 0.00000 6.62212 0.007862 -0.000000 0.003817 8.90230 0.00000 2.70579 -0.007862 -0.000000 -0.003817 3.60292 2.75073 6.07755 0.002097 -0.003815 0.006402 15.27528 2.75073 3.25037 -0.002097 -0.003815 -0.006402 25.14503 5.24401 3.19937 -0.002097 0.003815 -0.006402 13.47268 5.24401 6.02655 0.002097 0.003815 0.006402 20.26276 5.81482 1.51690 0.005966 0.011518 0.001787 18.35495 5.81482 7.70902 -0.005966 0.011518 -0.001787 8.48519 2.17991 7.76002 -0.005966 -0.011518 -0.001787 10.39301 2.17991 1.56790 0.005966 -0.011518 0.001787 19.74295 2.24801 6.13807 0.004368 -0.008132 -0.010521 18.87477 2.24801 3.08785 -0.004368 -0.008132 0.010521 9.00501 5.74673 3.13885 -0.004368 0.008132 0.010521 9.87319 5.74673 6.18907 0.004368 0.008132 -0.010521 3.59333 2.98163 3.17027 -0.005786 -0.011834 -0.005950 15.28486 2.98163 6.15764 0.005786 -0.011834 0.005950 25.15462 5.01310 6.10665 0.005786 0.011834 0.005950 13.46309 5.01310 3.11928 -0.005786 0.011834 -0.005950 12.23528 0.00000 7.90618 0.029488 -0.000000 0.008911 6.64291 0.00000 1.42173 -0.029488 -0.000000 -0.008911 1.67281 0.00000 2.15202 -0.016775 -0.000000 -0.009695 17.20539 0.00000 7.17590 0.016775 -0.000000 0.009695 0.25768 0.00000 2.81603 -0.004719 -0.000000 -0.002341 18.62052 0.00000 6.51188 0.004719 -0.000000 0.002341 10.89161 0.00000 7.02559 -0.020886 -0.000000 -0.014394 7.98659 0.00000 2.30233 0.020886 -0.000000 0.014394 9.37981 0.00000 7.38970 0.004826 -0.000000 -0.002613 9.49838 0.00000 1.93822 -0.004826 -0.000000 0.002613 4.23165 2.44430 6.80152 0.002046 0.002490 0.004846 14.64654 2.44430 2.52640 -0.002046 0.002490 -0.004846 24.51630 5.55044 2.47540 -0.002046 -0.002490 -0.004846 14.10141 5.55044 6.75052 0.002046 -0.002490 0.004846 3.08129 1.94288 5.83356 -0.004167 -0.006303 -0.002320 15.79691 1.94288 3.49436 0.004167 -0.006303 0.002320 25.66667 6.05185 3.44336 0.004167 0.006303 0.002320 12.95104 6.05185 5.78256 -0.004167 0.006303 -0.002320 21.14032 5.76148 1.06634 0.003095 -0.003312 -0.004771 17.47739 5.76148 8.15958 -0.003095 -0.003312 0.004771 7.60764 2.23325 8.21058 -0.003095 0.003312 0.004771 11.27056 2.23325 1.11734 0.003095 0.003312 -0.004771 20.47611 6.26529 2.37084 -0.014156 -0.005670 0.006154 18.14161 6.26529 6.85508 0.014156 -0.005670 -0.006154 8.27185 1.72944 6.90608 0.014156 0.005670 -0.006154 10.60635 1.72944 2.42184 -0.014156 0.005670 0.006154 20.34156 2.29732 5.36874 0.000263 0.015901 -0.006371 18.27615 2.29732 3.85718 -0.000263 0.015901 0.006371 8.40640 5.69741 3.90818 -0.000263 -0.015901 0.006371 10.47180 5.69741 5.41974 0.000263 -0.015901 -0.006371 20.18451 1.69159 6.81683 0.007260 0.000183 -0.009565 18.43320 1.69159 2.40910 -0.007260 0.000183 0.009565 8.56345 6.30315 2.46009 -0.007260 -0.000183 0.009565 10.31475 6.30315 6.86782 0.007260 -0.000183 -0.009565 3.67975 1.99870 3.09030 0.005428 -0.000817 0.005625 15.19845 1.99870 6.23762 -0.005428 -0.000817 -0.005625 25.06821 5.99603 6.18662 -0.005428 0.000817 -0.005625 13.54951 5.99603 3.03930 0.005428 0.000817 0.005625 22.49110 3.18469 2.59168 -0.004067 0.014847 -0.003836 16.12661 3.18469 6.63424 0.004067 0.014847 0.003836 6.25686 4.81004 6.68524 0.004067 -0.014847 0.003836 12.62134 4.81004 2.64268 -0.004067 -0.014847 -0.003836 13.18402 0.00000 7.61049 -0.013894 -0.000000 -0.011276 5.69417 0.00000 1.71743 0.013894 -0.000000 0.011276 12.21188 0.00000 8.88824 -0.004951 -0.000000 -0.020772 6.66631 0.00000 0.43968 0.004951 -0.000000 0.020772 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2151826983 eV energy without entropy= -689.2151826983 energy(sigma->0) = -689.21518270 d Force = 0.4061988E-03[ 0.335E-03, 0.478E-03] d Energy = 0.4225344E-03-0.163E-04 d Force =-0.7748595E+00[-0.775E+00,-0.775E+00] d Ewald =-0.9768995E+00 0.202E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000423 1 .order -0.000420 -0.000491 -0.000348 (g-gl).g = 0.203E-02 g.g = 0.226E-02 gl.gl = 0.378E-02 g(Force) = 0.211E-02 g(Stress)= 0.146E-03 ortho = 0.174E-04 gamma = 0.53647 trial = 0.21685 opt step = 0.74412 (harmonic = 0.74412) maximal distance =0.00269447 next E = -689.215603 (d E = -0.00084) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1622417E-02 (-0.1983765E-01) number of electron 559.9999943 magnetization augmentation part 35.1161983 magnetization free energy = -0.676501243299E+03 energy without entropy= -0.676501243299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3506224E-03 (-0.4987258E-03) number of electron 559.9999943 magnetization augmentation part 35.1136483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9917 0.9917 free energy = -0.676501593921E+03 energy without entropy= -0.676501593921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3460555E-04 (-0.1796002E-04) number of electron 559.9999943 magnetization augmentation part 35.1132973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 1.0636 1.8707 free energy = -0.676501559316E+03 energy without entropy= -0.676501559316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.5769834E-05 (-0.8673449E-05) number of electron 559.9999943 magnetization augmentation part 35.1132973 magnetization free energy = -0.676501553546E+03 energy without entropy= -0.676501553546E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2618 2 -35.2618 3 -34.9025 4 -34.9025 5 -34.8095 6 -34.8095 7 -34.8095 8 -34.8095 9 -38.8934 10 -38.9470 11 -38.8372 12 -38.8372 13 -38.8239 14 -38.8239 15 -38.8239 16 -38.8239 17 -95.0174 18 -95.0174 19 -95.0174 20 -95.0174 21 -94.6856 22 -94.6856 23 -94.6856 24 -94.6856 25 -93.7556 26 -93.7556 27 -93.2169 28 -93.2169 29 -93.0871 30 -93.0871 31 -93.0871 32 -93.0871 33 -74.2723 34 -74.2723 35 -74.2723 36 -74.2723 37 -74.5425 38 -74.5425 39 -74.5425 40 -74.5425 41 -74.4862 42 -74.4862 43 -74.4862 44 -74.4862 45 -74.6949 46 -74.6949 47 -74.6949 48 -74.6949 49 -74.4068 50 -74.4068 51 -74.4068 52 -74.4068 53 -74.3590 54 -74.3590 55 -74.3590 56 -74.3590 57 -74.6013 58 -74.6013 59 -74.6013 60 -74.6013 61 -74.0214 62 -74.0214 63 -74.0214 64 -74.0214 65 -75.0263 66 -75.0263 67 -74.6667 68 -74.6667 69 -74.9378 70 -74.9378 71 -74.9378 72 -74.9378 73 -74.6942 74 -74.6942 75 -74.6942 76 -74.6942 77 -75.2582 78 -75.2582 79 -75.2582 80 -75.2582 81 -74.9412 82 -74.9412 83 -74.9412 84 -74.9412 85 -74.9162 86 -74.9162 87 -38.5396 88 -38.5396 89 -38.9385 90 -38.9385 91 -37.8036 92 -37.8036 93 -38.7469 94 -38.7469 95 -38.0744 96 -38.0745 97 -38.0744 98 -38.0745 99 -38.4035 100 -38.4036 101 -38.4035 102 -38.4036 103 -38.1034 104 -38.1035 105 -38.1034 106 -38.1035 107 -38.3079 108 -38.3079 109 -38.3079 110 -38.3079 111 -38.9444 112 -38.9444 113 -38.9444 114 -38.9444 115 -38.7666 116 -38.7666 117 -38.7666 118 -38.7666 119 -38.4363 120 -38.4363 121 -38.4363 122 -38.4363 123 -38.2447 124 -38.2446 125 -38.2447 126 -38.2446 127 -38.4078 128 -38.4078 129 -38.5463 130 -38.5463 E-fermi : -0.0413 XC(G=0): -8.6694 alpha+bet : -7.9200 Fermi energy: -0.0412959391 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9863 2.00000 2 -27.9863 2.00000 3 -27.6456 2.00000 4 -27.6455 2.00000 5 -27.5472 2.00000 6 -27.5472 2.00000 7 -27.5409 2.00000 8 -27.5408 2.00000 9 -23.4670 2.00000 10 -23.4575 2.00000 11 -23.3979 2.00000 12 -23.3947 2.00000 13 -23.1250 2.00000 14 -23.1194 2.00000 15 -23.0650 2.00000 16 -23.0601 2.00000 17 -20.0149 2.00000 18 -19.9818 2.00000 19 -19.9493 2.00000 20 -19.9109 2.00000 21 -19.7714 2.00000 22 -19.7470 2.00000 23 -19.7355 2.00000 24 -19.7347 2.00000 25 -19.6966 2.00000 26 -19.6702 2.00000 27 -19.6355 2.00000 28 -19.6336 2.00000 29 -19.5579 2.00000 30 -19.5525 2.00000 31 -19.5388 2.00000 32 -19.5338 2.00000 33 -19.5256 2.00000 34 -19.4992 2.00000 35 -19.4978 2.00000 36 -19.4875 2.00000 37 -19.3067 2.00000 38 -19.2740 2.00000 39 -19.2281 2.00000 40 -19.2274 2.00000 41 -19.2066 2.00000 42 -19.1979 2.00000 43 -19.1777 2.00000 44 -19.1770 2.00000 45 -19.1722 2.00000 46 -19.1696 2.00000 47 -19.1148 2.00000 48 -19.0973 2.00000 49 -19.0835 2.00000 50 -19.0495 2.00000 51 -18.9650 2.00000 52 -18.9295 2.00000 53 -18.9244 2.00000 54 -18.9209 2.00000 55 -18.8821 2.00000 56 -18.8669 2.00000 57 -18.8645 2.00000 58 -18.8632 2.00000 59 -18.8223 2.00000 60 -18.8031 2.00000 61 -18.7661 2.00000 62 -18.7436 2.00000 63 -13.4323 2.00000 64 -13.4308 2.00000 65 -12.8699 2.00000 66 -12.8642 2.00000 67 -12.8082 2.00000 68 -12.8050 2.00000 69 -12.7258 2.00000 70 -12.7234 2.00000 71 -11.4997 2.00000 72 -11.4995 2.00000 73 -11.4929 2.00000 74 -11.4906 2.00000 75 -11.4604 2.00000 76 -11.4604 2.00000 77 -11.1836 2.00000 78 -11.1788 2.00000 79 -11.1592 2.00000 80 -11.1539 2.00000 81 -11.1516 2.00000 82 -11.1485 2.00000 83 -11.1277 2.00000 84 -11.1226 2.00000 85 -11.0971 2.00000 86 -11.0931 2.00000 87 -11.0672 2.00000 88 -11.0633 2.00000 89 -11.0443 2.00000 90 -11.0399 2.00000 91 -11.0376 2.00000 92 -11.0376 2.00000 93 -11.0276 2.00000 94 -11.0257 2.00000 95 -9.4852 2.00000 96 -9.3082 2.00000 97 -9.2787 2.00000 98 -9.1022 2.00000 99 -9.0616 2.00000 100 -8.8205 2.00000 101 -8.8126 2.00000 102 -8.6641 2.00000 103 -8.0832 2.00000 104 -7.9259 2.00000 105 -7.8604 2.00000 106 -7.7038 2.00000 107 -7.6954 2.00000 108 -7.6628 2.00000 109 -7.6351 2.00000 110 -7.5989 2.00000 111 -7.5908 2.00000 112 -7.5215 2.00000 113 -7.4802 2.00000 114 -7.4584 2.00000 115 -7.4346 2.00000 116 -7.4318 2.00000 117 -7.4035 2.00000 118 -7.3414 2.00000 119 -7.3296 2.00000 120 -7.2991 2.00000 121 -7.2502 2.00000 122 -7.1810 2.00000 123 -7.1700 2.00000 124 -7.0600 2.00000 125 -7.0262 2.00000 126 -6.9644 2.00000 127 -6.9573 2.00000 128 -6.8564 2.00000 129 -6.7895 2.00000 130 -6.7418 2.00000 131 -6.6509 2.00000 132 -6.6486 2.00000 133 -6.6346 2.00000 134 -6.5949 2.00000 135 -6.5645 2.00000 136 -6.5214 2.00000 137 -6.3761 2.00000 138 -6.3688 2.00000 139 -6.3409 2.00000 140 -6.2405 2.00000 141 -6.2154 2.00000 142 -6.2018 2.00000 143 -6.0932 2.00000 144 -6.0832 2.00000 145 -5.9404 2.00000 146 -5.9395 2.00000 147 -5.7490 2.00000 148 -5.7065 2.00000 149 -5.3532 2.00000 150 -5.3179 2.00000 151 -5.1715 2.00000 152 -5.1460 2.00000 153 -4.9485 2.00000 154 -4.8675 2.00000 155 -4.8647 2.00000 156 -4.8568 2.00000 157 -4.7828 2.00000 158 -4.6871 2.00000 159 -4.6289 2.00000 160 -4.5951 2.00000 161 -4.5846 2.00000 162 -4.5282 2.00000 163 -4.4467 2.00000 164 -4.4292 2.00000 165 -4.3371 2.00000 166 -4.3032 2.00000 167 -4.1405 2.00000 168 -4.1265 2.00000 169 -3.8213 2.00000 170 -3.7503 2.00000 171 -3.7374 2.00000 172 -3.7019 2.00000 173 -3.6509 2.00000 174 -3.6094 2.00000 175 -3.5365 2.00000 176 -3.4999 2.00000 177 -3.4729 2.00000 178 -3.4517 2.00000 179 -3.4214 2.00000 180 -3.3593 2.00000 181 -3.2787 2.00000 182 -3.2641 2.00000 183 -3.2479 2.00000 184 -3.2346 2.00000 185 -3.2080 2.00000 186 -3.1892 2.00000 187 -3.1818 2.00000 188 -3.1430 2.00000 189 -3.1353 2.00000 190 -3.1030 2.00000 191 -3.0669 2.00000 192 -2.9980 2.00000 193 -2.9820 2.00000 194 -2.9745 2.00000 195 -2.9121 2.00000 196 -2.8649 2.00000 197 -2.8337 2.00000 198 -2.8333 2.00000 199 -2.8221 2.00000 200 -2.7570 2.00000 201 -2.7466 2.00000 202 -2.6862 2.00000 203 -2.5848 2.00000 204 -2.5736 2.00000 205 -2.5607 2.00000 206 -2.5308 2.00000 207 -2.5254 2.00000 208 -2.5024 2.00000 209 -2.4055 2.00000 210 -2.3849 2.00000 211 -2.3276 2.00000 212 -2.2908 2.00000 213 -2.2736 2.00000 214 -2.2447 2.00000 215 -2.2294 2.00000 216 -2.2236 2.00000 217 -2.1588 2.00000 218 -2.1224 2.00000 219 -2.0830 2.00000 220 -2.0082 2.00000 221 -1.9612 2.00000 222 -1.9497 2.00000 223 -1.9028 2.00000 224 -1.7747 2.00000 225 -1.7744 2.00000 226 -1.7507 2.00000 227 -1.7402 2.00000 228 -1.7025 2.00000 229 -1.5903 2.00000 230 -1.5789 2.00000 231 -1.5500 2.00000 232 -1.5407 2.00000 233 -1.5051 2.00000 234 -1.4930 2.00000 235 -1.4115 2.00000 236 -1.3884 2.00000 237 -1.3322 2.00000 238 -1.2746 2.00000 239 -1.2543 2.00000 240 -1.2327 2.00000 241 -1.2119 2.00000 242 -1.1948 2.00000 243 -1.1931 2.00000 244 -1.1875 2.00000 245 -1.1431 2.00000 246 -1.0954 2.00000 247 -1.0913 2.00000 248 -1.0652 2.00000 249 -1.0583 2.00000 250 -1.0451 2.00000 251 -1.0400 2.00000 252 -0.9734 2.00000 253 -0.9695 2.00000 254 -0.9591 2.00000 255 -0.9489 2.00000 256 -0.9201 2.00000 257 -0.9089 2.00000 258 -0.8827 2.00000 259 -0.8808 2.00000 260 -0.8677 2.00000 261 -0.8528 2.00000 262 -0.8494 2.00000 263 -0.8330 2.00000 264 -0.8229 2.00000 265 -0.8122 2.00000 266 -0.8090 2.00000 267 -0.7421 2.00000 268 -0.7340 2.00000 269 -0.7102 2.00000 270 -0.7090 2.00000 271 -0.6651 2.00000 272 -0.6489 2.00000 273 -0.6450 2.00000 274 -0.6431 2.00000 275 -0.5708 2.00000 276 -0.5524 2.00000 277 -0.5419 2.00000 278 -0.5404 2.00000 279 -0.3582 2.00000 280 -0.3446 2.00000 281 4.6565 0.00000 282 5.7852 0.00000 283 6.0076 0.00000 284 6.2906 0.00000 285 6.4099 0.00000 286 6.5977 0.00000 287 6.6326 0.00000 288 6.7244 0.00000 289 6.8759 0.00000 290 6.9293 0.00000 291 7.0776 0.00000 292 7.1449 0.00000 293 7.1461 0.00000 294 7.2227 0.00000 295 7.3164 0.00000 296 7.3263 0.00000 297 7.3759 0.00000 298 7.4270 0.00000 299 7.6121 0.00000 300 7.6583 0.00000 301 7.6686 0.00000 302 7.6983 0.00000 303 7.7802 0.00000 304 7.7820 0.00000 305 7.7824 0.00000 306 7.8137 0.00000 307 7.8325 0.00000 308 7.9112 0.00000 309 7.9395 0.00000 310 8.0027 0.00000 311 8.0159 0.00000 312 8.0309 0.00000 313 8.0459 0.00000 314 8.0929 0.00000 315 8.1425 0.00000 316 8.1559 0.00000 317 8.1571 0.00000 318 8.1781 0.00000 319 8.2168 0.00000 320 8.2728 0.00000 321 8.2780 0.00000 322 8.2814 0.00000 323 8.3382 0.00000 324 8.4307 0.00000 325 8.4331 0.00000 326 8.4372 0.00000 327 8.4781 0.00000 328 8.5001 0.00000 329 8.5288 0.00000 330 8.6143 0.00000 331 8.6644 0.00000 332 8.6812 0.00000 333 8.6863 0.00000 334 8.6950 0.00000 335 8.7414 0.00000 336 8.7701 0.00000 337 8.8013 0.00000 338 8.8024 0.00000 339 8.9282 0.00000 340 8.9333 0.00000 341 8.9377 0.00000 342 8.9656 0.00000 343 8.9930 0.00000 344 9.0129 0.00000 345 9.0480 0.00000 346 9.0532 0.00000 347 9.1247 0.00000 348 9.1670 0.00000 349 9.1800 0.00000 350 9.2104 0.00000 351 9.2345 0.00000 352 9.2609 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9863 2.00000 2 -27.9863 2.00000 3 -27.6456 2.00000 4 -27.6456 2.00000 5 -27.5472 2.00000 6 -27.5472 2.00000 7 -27.5408 2.00000 8 -27.5408 2.00000 9 -23.4662 2.00000 10 -23.4583 2.00000 11 -23.3987 2.00000 12 -23.3938 2.00000 13 -23.1255 2.00000 14 -23.1189 2.00000 15 -23.0644 2.00000 16 -23.0607 2.00000 17 -20.0147 2.00000 18 -19.9821 2.00000 19 -19.9489 2.00000 20 -19.9116 2.00000 21 -19.7679 2.00000 22 -19.7462 2.00000 23 -19.7389 2.00000 24 -19.7352 2.00000 25 -19.6968 2.00000 26 -19.6689 2.00000 27 -19.6362 2.00000 28 -19.6355 2.00000 29 -19.5559 2.00000 30 -19.5540 2.00000 31 -19.5433 2.00000 32 -19.5300 2.00000 33 -19.5241 2.00000 34 -19.5019 2.00000 35 -19.4921 2.00000 36 -19.4904 2.00000 37 -19.3037 2.00000 38 -19.2770 2.00000 39 -19.2323 2.00000 40 -19.2227 2.00000 41 -19.2094 2.00000 42 -19.1988 2.00000 43 -19.1820 2.00000 44 -19.1753 2.00000 45 -19.1696 2.00000 46 -19.1685 2.00000 47 -19.1090 2.00000 48 -19.1025 2.00000 49 -19.0766 2.00000 50 -19.0550 2.00000 51 -18.9646 2.00000 52 -18.9297 2.00000 53 -18.9252 2.00000 54 -18.9210 2.00000 55 -18.8826 2.00000 56 -18.8659 2.00000 57 -18.8643 2.00000 58 -18.8630 2.00000 59 -18.8222 2.00000 60 -18.8031 2.00000 61 -18.7662 2.00000 62 -18.7437 2.00000 63 -13.4316 2.00000 64 -13.4315 2.00000 65 -12.8674 2.00000 66 -12.8667 2.00000 67 -12.8069 2.00000 68 -12.8063 2.00000 69 -12.7247 2.00000 70 -12.7242 2.00000 71 -11.4999 2.00000 72 -11.4995 2.00000 73 -11.4922 2.00000 74 -11.4913 2.00000 75 -11.4605 2.00000 76 -11.4603 2.00000 77 -11.1815 2.00000 78 -11.1813 2.00000 79 -11.1589 2.00000 80 -11.1587 2.00000 81 -11.1473 2.00000 82 -11.1471 2.00000 83 -11.1262 2.00000 84 -11.1260 2.00000 85 -11.0947 2.00000 86 -11.0946 2.00000 87 -11.0652 2.00000 88 -11.0652 2.00000 89 -11.0425 2.00000 90 -11.0421 2.00000 91 -11.0378 2.00000 92 -11.0376 2.00000 93 -11.0266 2.00000 94 -11.0266 2.00000 95 -9.4764 2.00000 96 -9.3299 2.00000 97 -9.2652 2.00000 98 -9.1327 2.00000 99 -9.0066 2.00000 100 -8.8722 2.00000 101 -8.7847 2.00000 102 -8.6673 2.00000 103 -8.0702 2.00000 104 -7.9504 2.00000 105 -7.8624 2.00000 106 -7.7024 2.00000 107 -7.6819 2.00000 108 -7.6604 2.00000 109 -7.6283 2.00000 110 -7.6224 2.00000 111 -7.5597 2.00000 112 -7.5454 2.00000 113 -7.4771 2.00000 114 -7.4402 2.00000 115 -7.4288 2.00000 116 -7.4287 2.00000 117 -7.3787 2.00000 118 -7.3716 2.00000 119 -7.3197 2.00000 120 -7.3099 2.00000 121 -7.2383 2.00000 122 -7.1860 2.00000 123 -7.1525 2.00000 124 -7.0820 2.00000 125 -7.0154 2.00000 126 -6.9957 2.00000 127 -6.9657 2.00000 128 -6.9234 2.00000 129 -6.7415 2.00000 130 -6.7134 2.00000 131 -6.6817 2.00000 132 -6.6463 2.00000 133 -6.6090 2.00000 134 -6.5715 2.00000 135 -6.5568 2.00000 136 -6.5204 2.00000 137 -6.4227 2.00000 138 -6.3511 2.00000 139 -6.3410 2.00000 140 -6.2342 2.00000 141 -6.2261 2.00000 142 -6.2027 2.00000 143 -6.0879 2.00000 144 -6.0857 2.00000 145 -5.9476 2.00000 146 -5.9304 2.00000 147 -5.7394 2.00000 148 -5.7163 2.00000 149 -5.3433 2.00000 150 -5.3250 2.00000 151 -5.1929 2.00000 152 -5.1420 2.00000 153 -4.9185 2.00000 154 -4.9027 2.00000 155 -4.8581 2.00000 156 -4.8014 2.00000 157 -4.7731 2.00000 158 -4.7328 2.00000 159 -4.6106 2.00000 160 -4.5936 2.00000 161 -4.5711 2.00000 162 -4.5522 2.00000 163 -4.4425 2.00000 164 -4.4322 2.00000 165 -4.3299 2.00000 166 -4.3279 2.00000 167 -4.1493 2.00000 168 -4.1216 2.00000 169 -3.8318 2.00000 170 -3.7654 2.00000 171 -3.7167 2.00000 172 -3.6987 2.00000 173 -3.6422 2.00000 174 -3.6129 2.00000 175 -3.5588 2.00000 176 -3.5171 2.00000 177 -3.4655 2.00000 178 -3.4557 2.00000 179 -3.4084 2.00000 180 -3.3815 2.00000 181 -3.2710 2.00000 182 -3.2542 2.00000 183 -3.2335 2.00000 184 -3.2274 2.00000 185 -3.1903 2.00000 186 -3.1774 2.00000 187 -3.1729 2.00000 188 -3.1693 2.00000 189 -3.1323 2.00000 190 -3.1042 2.00000 191 -3.0701 2.00000 192 -2.9910 2.00000 193 -2.9844 2.00000 194 -2.9546 2.00000 195 -2.9258 2.00000 196 -2.8940 2.00000 197 -2.8743 2.00000 198 -2.8294 2.00000 199 -2.7995 2.00000 200 -2.7384 2.00000 201 -2.7123 2.00000 202 -2.7018 2.00000 203 -2.5780 2.00000 204 -2.5657 2.00000 205 -2.5517 2.00000 206 -2.5380 2.00000 207 -2.5243 2.00000 208 -2.5082 2.00000 209 -2.4167 2.00000 210 -2.3807 2.00000 211 -2.3123 2.00000 212 -2.3102 2.00000 213 -2.2596 2.00000 214 -2.2514 2.00000 215 -2.2182 2.00000 216 -2.2093 2.00000 217 -2.1675 2.00000 218 -2.1303 2.00000 219 -2.1135 2.00000 220 -1.9950 2.00000 221 -1.9719 2.00000 222 -1.9429 2.00000 223 -1.8929 2.00000 224 -1.7843 2.00000 225 -1.7810 2.00000 226 -1.7484 2.00000 227 -1.7300 2.00000 228 -1.7190 2.00000 229 -1.5855 2.00000 230 -1.5832 2.00000 231 -1.5377 2.00000 232 -1.5328 2.00000 233 -1.5167 2.00000 234 -1.4628 2.00000 235 -1.4105 2.00000 236 -1.4034 2.00000 237 -1.3324 2.00000 238 -1.2706 2.00000 239 -1.2700 2.00000 240 -1.2241 2.00000 241 -1.2214 2.00000 242 -1.1954 2.00000 243 -1.1855 2.00000 244 -1.1694 2.00000 245 -1.1378 2.00000 246 -1.1137 2.00000 247 -1.0975 2.00000 248 -1.0893 2.00000 249 -1.0529 2.00000 250 -1.0261 2.00000 251 -1.0188 2.00000 252 -1.0094 2.00000 253 -0.9819 2.00000 254 -0.9622 2.00000 255 -0.9344 2.00000 256 -0.9242 2.00000 257 -0.9216 2.00000 258 -0.8938 2.00000 259 -0.8893 2.00000 260 -0.8638 2.00000 261 -0.8591 2.00000 262 -0.8231 2.00000 263 -0.8176 2.00000 264 -0.8000 2.00000 265 -0.7923 2.00000 266 -0.7774 2.00000 267 -0.7707 2.00000 268 -0.7446 2.00000 269 -0.7214 2.00000 270 -0.7201 2.00000 271 -0.6821 2.00000 272 -0.6546 2.00000 273 -0.6526 2.00000 274 -0.6342 2.00000 275 -0.5740 2.00000 276 -0.5630 2.00000 277 -0.5607 2.00000 278 -0.4865 2.00000 279 -0.3667 2.00000 280 -0.3558 2.00000 281 5.0030 0.00000 282 5.1852 0.00000 283 6.1059 0.00000 284 6.1927 0.00000 285 6.4231 0.00000 286 6.6106 0.00000 287 6.6508 0.00000 288 6.7858 0.00000 289 6.9269 0.00000 290 7.0339 0.00000 291 7.1112 0.00000 292 7.2034 0.00000 293 7.2826 0.00000 294 7.3008 0.00000 295 7.3217 0.00000 296 7.3667 0.00000 297 7.3896 0.00000 298 7.5012 0.00000 299 7.5647 0.00000 300 7.5668 0.00000 301 7.6359 0.00000 302 7.6364 0.00000 303 7.7189 0.00000 304 7.7710 0.00000 305 7.7806 0.00000 306 7.8042 0.00000 307 7.8861 0.00000 308 7.9152 0.00000 309 7.9176 0.00000 310 7.9599 0.00000 311 7.9653 0.00000 312 8.0074 0.00000 313 8.0426 0.00000 314 8.0525 0.00000 315 8.0892 0.00000 316 8.1019 0.00000 317 8.1492 0.00000 318 8.2002 0.00000 319 8.2210 0.00000 320 8.2541 0.00000 321 8.3105 0.00000 322 8.3251 0.00000 323 8.3603 0.00000 324 8.4013 0.00000 325 8.4478 0.00000 326 8.4608 0.00000 327 8.4890 0.00000 328 8.4973 0.00000 329 8.5338 0.00000 330 8.5436 0.00000 331 8.5803 0.00000 332 8.6453 0.00000 333 8.6546 0.00000 334 8.7169 0.00000 335 8.7320 0.00000 336 8.7996 0.00000 337 8.8053 0.00000 338 8.8506 0.00000 339 8.8688 0.00000 340 8.9448 0.00000 341 8.9498 0.00000 342 8.9856 0.00000 343 8.9892 0.00000 344 9.0208 0.00000 345 9.0297 0.00000 346 9.0424 0.00000 347 9.1414 0.00000 348 9.1824 0.00000 349 9.2009 0.00000 350 9.2109 0.00000 351 9.2304 0.00000 352 9.2631 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9863 2.00000 2 -27.9863 2.00000 3 -27.6456 2.00000 4 -27.6456 2.00000 5 -27.5472 2.00000 6 -27.5472 2.00000 7 -27.5409 2.00000 8 -27.5407 2.00000 9 -23.4655 2.00000 10 -23.4591 2.00000 11 -23.3996 2.00000 12 -23.3930 2.00000 13 -23.1260 2.00000 14 -23.1184 2.00000 15 -23.0639 2.00000 16 -23.0613 2.00000 17 -20.0153 2.00000 18 -19.9815 2.00000 19 -19.9491 2.00000 20 -19.9114 2.00000 21 -19.7642 2.00000 22 -19.7464 2.00000 23 -19.7404 2.00000 24 -19.7377 2.00000 25 -19.6972 2.00000 26 -19.6674 2.00000 27 -19.6382 2.00000 28 -19.6360 2.00000 29 -19.5552 2.00000 30 -19.5531 2.00000 31 -19.5479 2.00000 32 -19.5261 2.00000 33 -19.5227 2.00000 34 -19.5049 2.00000 35 -19.4922 2.00000 36 -19.4890 2.00000 37 -19.2997 2.00000 38 -19.2796 2.00000 39 -19.2384 2.00000 40 -19.2173 2.00000 41 -19.2125 2.00000 42 -19.1997 2.00000 43 -19.1846 2.00000 44 -19.1726 2.00000 45 -19.1695 2.00000 46 -19.1679 2.00000 47 -19.1065 2.00000 48 -19.1005 2.00000 49 -19.0722 2.00000 50 -19.0619 2.00000 51 -18.9650 2.00000 52 -18.9289 2.00000 53 -18.9254 2.00000 54 -18.9218 2.00000 55 -18.8832 2.00000 56 -18.8653 2.00000 57 -18.8643 2.00000 58 -18.8628 2.00000 59 -18.8222 2.00000 60 -18.8031 2.00000 61 -18.7665 2.00000 62 -18.7437 2.00000 63 -13.4323 2.00000 64 -13.4308 2.00000 65 -12.8696 2.00000 66 -12.8647 2.00000 67 -12.8075 2.00000 68 -12.8053 2.00000 69 -12.7261 2.00000 70 -12.7228 2.00000 71 -11.5003 2.00000 72 -11.4993 2.00000 73 -11.4920 2.00000 74 -11.4914 2.00000 75 -11.4605 2.00000 76 -11.4603 2.00000 77 -11.1833 2.00000 78 -11.1790 2.00000 79 -11.1587 2.00000 80 -11.1549 2.00000 81 -11.1523 2.00000 82 -11.1480 2.00000 83 -11.1284 2.00000 84 -11.1221 2.00000 85 -11.0966 2.00000 86 -11.0941 2.00000 87 -11.0675 2.00000 88 -11.0630 2.00000 89 -11.0447 2.00000 90 -11.0392 2.00000 91 -11.0384 2.00000 92 -11.0371 2.00000 93 -11.0276 2.00000 94 -11.0258 2.00000 95 -9.4852 2.00000 96 -9.3020 2.00000 97 -9.2692 2.00000 98 -9.1185 2.00000 99 -9.0339 2.00000 100 -8.8587 2.00000 101 -8.8479 2.00000 102 -8.6128 2.00000 103 -8.0748 2.00000 104 -7.9402 2.00000 105 -7.8677 2.00000 106 -7.7132 2.00000 107 -7.6986 2.00000 108 -7.6569 2.00000 109 -7.6293 2.00000 110 -7.6122 2.00000 111 -7.6000 2.00000 112 -7.4882 2.00000 113 -7.4574 2.00000 114 -7.4536 2.00000 115 -7.4386 2.00000 116 -7.4174 2.00000 117 -7.3938 2.00000 118 -7.3511 2.00000 119 -7.3120 2.00000 120 -7.2985 2.00000 121 -7.2368 2.00000 122 -7.2164 2.00000 123 -7.1926 2.00000 124 -7.0832 2.00000 125 -7.0187 2.00000 126 -6.9666 2.00000 127 -6.9552 2.00000 128 -6.8843 2.00000 129 -6.8184 2.00000 130 -6.7492 2.00000 131 -6.6392 2.00000 132 -6.6280 2.00000 133 -6.6094 2.00000 134 -6.5642 2.00000 135 -6.5370 2.00000 136 -6.5339 2.00000 137 -6.4223 2.00000 138 -6.3626 2.00000 139 -6.3489 2.00000 140 -6.2301 2.00000 141 -6.2240 2.00000 142 -6.1955 2.00000 143 -6.0974 2.00000 144 -6.0795 2.00000 145 -5.9579 2.00000 146 -5.9178 2.00000 147 -5.7301 2.00000 148 -5.7261 2.00000 149 -5.3739 2.00000 150 -5.2766 2.00000 151 -5.2139 2.00000 152 -5.1386 2.00000 153 -4.9452 2.00000 154 -4.9040 2.00000 155 -4.8169 2.00000 156 -4.7972 2.00000 157 -4.7906 2.00000 158 -4.6876 2.00000 159 -4.6634 2.00000 160 -4.5819 2.00000 161 -4.5562 2.00000 162 -4.5465 2.00000 163 -4.5114 2.00000 164 -4.3749 2.00000 165 -4.3438 2.00000 166 -4.3340 2.00000 167 -4.1545 2.00000 168 -4.1165 2.00000 169 -3.8468 2.00000 170 -3.7407 2.00000 171 -3.7378 2.00000 172 -3.6928 2.00000 173 -3.6421 2.00000 174 -3.6336 2.00000 175 -3.5186 2.00000 176 -3.5065 2.00000 177 -3.4981 2.00000 178 -3.4216 2.00000 179 -3.4081 2.00000 180 -3.4051 2.00000 181 -3.2943 2.00000 182 -3.2720 2.00000 183 -3.2357 2.00000 184 -3.2185 2.00000 185 -3.1970 2.00000 186 -3.1774 2.00000 187 -3.1643 2.00000 188 -3.1572 2.00000 189 -3.1044 2.00000 190 -3.1012 2.00000 191 -3.0780 2.00000 192 -3.0165 2.00000 193 -3.0004 2.00000 194 -2.9403 2.00000 195 -2.9144 2.00000 196 -2.8854 2.00000 197 -2.8629 2.00000 198 -2.8160 2.00000 199 -2.7907 2.00000 200 -2.7336 2.00000 201 -2.7311 2.00000 202 -2.6791 2.00000 203 -2.5850 2.00000 204 -2.5752 2.00000 205 -2.5590 2.00000 206 -2.5446 2.00000 207 -2.5284 2.00000 208 -2.4905 2.00000 209 -2.4283 2.00000 210 -2.3793 2.00000 211 -2.3322 2.00000 212 -2.2748 2.00000 213 -2.2695 2.00000 214 -2.2591 2.00000 215 -2.2073 2.00000 216 -2.2039 2.00000 217 -2.1995 2.00000 218 -2.1059 2.00000 219 -2.0743 2.00000 220 -2.0225 2.00000 221 -1.9568 2.00000 222 -1.9527 2.00000 223 -1.9060 2.00000 224 -1.7958 2.00000 225 -1.7719 2.00000 226 -1.7689 2.00000 227 -1.7473 2.00000 228 -1.7052 2.00000 229 -1.5913 2.00000 230 -1.5680 2.00000 231 -1.5408 2.00000 232 -1.5226 2.00000 233 -1.5213 2.00000 234 -1.4573 2.00000 235 -1.4084 2.00000 236 -1.3981 2.00000 237 -1.3447 2.00000 238 -1.2690 2.00000 239 -1.2599 2.00000 240 -1.2568 2.00000 241 -1.2329 2.00000 242 -1.1980 2.00000 243 -1.1775 2.00000 244 -1.1739 2.00000 245 -1.1352 2.00000 246 -1.1187 2.00000 247 -1.0760 2.00000 248 -1.0719 2.00000 249 -1.0597 2.00000 250 -1.0412 2.00000 251 -1.0162 2.00000 252 -1.0016 2.00000 253 -0.9610 2.00000 254 -0.9560 2.00000 255 -0.9551 2.00000 256 -0.9094 2.00000 257 -0.9070 2.00000 258 -0.8923 2.00000 259 -0.8905 2.00000 260 -0.8877 2.00000 261 -0.8749 2.00000 262 -0.8393 2.00000 263 -0.8335 2.00000 264 -0.8072 2.00000 265 -0.7827 2.00000 266 -0.7736 2.00000 267 -0.7711 2.00000 268 -0.7172 2.00000 269 -0.7169 2.00000 270 -0.6993 2.00000 271 -0.6790 2.00000 272 -0.6788 2.00000 273 -0.6535 2.00000 274 -0.6349 2.00000 275 -0.5849 2.00000 276 -0.5622 2.00000 277 -0.5614 2.00000 278 -0.4921 2.00000 279 -0.3633 2.00000 280 -0.3480 2.00000 281 5.1827 0.00000 282 5.4025 0.00000 283 5.4538 0.00000 284 5.9852 0.00000 285 6.5534 0.00000 286 6.6614 0.00000 287 6.8769 0.00000 288 6.9407 0.00000 289 6.9565 0.00000 290 7.1028 0.00000 291 7.1176 0.00000 292 7.1461 0.00000 293 7.2808 0.00000 294 7.3572 0.00000 295 7.3757 0.00000 296 7.3802 0.00000 297 7.4065 0.00000 298 7.4513 0.00000 299 7.4519 0.00000 300 7.5449 0.00000 301 7.5817 0.00000 302 7.7417 0.00000 303 7.7428 0.00000 304 7.7675 0.00000 305 7.7972 0.00000 306 7.8407 0.00000 307 7.8482 0.00000 308 7.9120 0.00000 309 7.9204 0.00000 310 7.9503 0.00000 311 7.9789 0.00000 312 7.9906 0.00000 313 8.0361 0.00000 314 8.0555 0.00000 315 8.0771 0.00000 316 8.0892 0.00000 317 8.1464 0.00000 318 8.1470 0.00000 319 8.1851 0.00000 320 8.2507 0.00000 321 8.2516 0.00000 322 8.2650 0.00000 323 8.4085 0.00000 324 8.4151 0.00000 325 8.4380 0.00000 326 8.4585 0.00000 327 8.4934 0.00000 328 8.5075 0.00000 329 8.5745 0.00000 330 8.5847 0.00000 331 8.6321 0.00000 332 8.6973 0.00000 333 8.6989 0.00000 334 8.7433 0.00000 335 8.7505 0.00000 336 8.7811 0.00000 337 8.7937 0.00000 338 8.8114 0.00000 339 8.8231 0.00000 340 8.8472 0.00000 341 8.9071 0.00000 342 8.9073 0.00000 343 8.9274 0.00000 344 9.0388 0.00000 345 9.0587 0.00000 346 9.0594 0.00000 347 9.0631 0.00000 348 9.1001 0.00000 349 9.1376 0.00000 350 9.2121 0.00000 351 9.2424 0.00000 352 9.2482 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9863 2.00000 2 -27.9863 2.00000 3 -27.6456 2.00000 4 -27.6455 2.00000 5 -27.5472 2.00000 6 -27.5472 2.00000 7 -27.5409 2.00000 8 -27.5408 2.00000 9 -23.4667 2.00000 10 -23.4572 2.00000 11 -23.3977 2.00000 12 -23.3945 2.00000 13 -23.1253 2.00000 14 -23.1198 2.00000 15 -23.0651 2.00000 16 -23.0603 2.00000 17 -20.0227 2.00000 18 -19.9916 2.00000 19 -19.9423 2.00000 20 -19.9011 2.00000 21 -19.7652 2.00000 22 -19.7551 2.00000 23 -19.7333 2.00000 24 -19.7316 2.00000 25 -19.6897 2.00000 26 -19.6756 2.00000 27 -19.6356 2.00000 28 -19.6327 2.00000 29 -19.5574 2.00000 30 -19.5519 2.00000 31 -19.5495 2.00000 32 -19.5470 2.00000 33 -19.5208 2.00000 34 -19.4967 2.00000 35 -19.4900 2.00000 36 -19.4796 2.00000 37 -19.3028 2.00000 38 -19.2730 2.00000 39 -19.2280 2.00000 40 -19.2274 2.00000 41 -19.2064 2.00000 42 -19.1974 2.00000 43 -19.1799 2.00000 44 -19.1794 2.00000 45 -19.1710 2.00000 46 -19.1576 2.00000 47 -19.1100 2.00000 48 -19.0982 2.00000 49 -19.0916 2.00000 50 -19.0543 2.00000 51 -18.9637 2.00000 52 -18.9322 2.00000 53 -18.9257 2.00000 54 -18.9234 2.00000 55 -18.8823 2.00000 56 -18.8676 2.00000 57 -18.8669 2.00000 58 -18.8644 2.00000 59 -18.8216 2.00000 60 -18.8021 2.00000 61 -18.7660 2.00000 62 -18.7436 2.00000 63 -13.4347 2.00000 64 -13.4342 2.00000 65 -12.8718 2.00000 66 -12.8666 2.00000 67 -12.7982 2.00000 68 -12.7971 2.00000 69 -12.7264 2.00000 70 -12.7221 2.00000 71 -11.5007 2.00000 72 -11.5001 2.00000 73 -11.4929 2.00000 74 -11.4911 2.00000 75 -11.4639 2.00000 76 -11.4633 2.00000 77 -11.1838 2.00000 78 -11.1791 2.00000 79 -11.1597 2.00000 80 -11.1542 2.00000 81 -11.1512 2.00000 82 -11.1484 2.00000 83 -11.1293 2.00000 84 -11.1234 2.00000 85 -11.0969 2.00000 86 -11.0929 2.00000 87 -11.0674 2.00000 88 -11.0630 2.00000 89 -11.0434 2.00000 90 -11.0401 2.00000 91 -11.0391 2.00000 92 -11.0376 2.00000 93 -11.0279 2.00000 94 -11.0253 2.00000 95 -9.4466 2.00000 96 -9.2547 2.00000 97 -9.2367 2.00000 98 -9.0907 2.00000 99 -9.0523 2.00000 100 -8.8880 2.00000 101 -8.8831 2.00000 102 -8.7237 2.00000 103 -8.0469 2.00000 104 -7.9762 2.00000 105 -7.9198 2.00000 106 -7.6920 2.00000 107 -7.6872 2.00000 108 -7.6840 2.00000 109 -7.6348 2.00000 110 -7.5930 2.00000 111 -7.5924 2.00000 112 -7.5044 2.00000 113 -7.4911 2.00000 114 -7.4529 2.00000 115 -7.4399 2.00000 116 -7.4196 2.00000 117 -7.3968 2.00000 118 -7.3354 2.00000 119 -7.3080 2.00000 120 -7.2840 2.00000 121 -7.2832 2.00000 122 -7.1855 2.00000 123 -7.1423 2.00000 124 -7.0846 2.00000 125 -7.0315 2.00000 126 -6.9272 2.00000 127 -6.9096 2.00000 128 -6.8982 2.00000 129 -6.7464 2.00000 130 -6.7252 2.00000 131 -6.6834 2.00000 132 -6.6483 2.00000 133 -6.5873 2.00000 134 -6.5833 2.00000 135 -6.5550 2.00000 136 -6.5116 2.00000 137 -6.3970 2.00000 138 -6.3436 2.00000 139 -6.2867 2.00000 140 -6.2765 2.00000 141 -6.2647 2.00000 142 -6.1591 2.00000 143 -6.1328 2.00000 144 -6.1308 2.00000 145 -5.9487 2.00000 146 -5.9289 2.00000 147 -5.7448 2.00000 148 -5.7032 2.00000 149 -5.3589 2.00000 150 -5.2890 2.00000 151 -5.1481 2.00000 152 -5.1284 2.00000 153 -4.9831 2.00000 154 -4.8869 2.00000 155 -4.8349 2.00000 156 -4.8271 2.00000 157 -4.8052 2.00000 158 -4.6715 2.00000 159 -4.6522 2.00000 160 -4.6131 2.00000 161 -4.5835 2.00000 162 -4.5628 2.00000 163 -4.4701 2.00000 164 -4.3692 2.00000 165 -4.3133 2.00000 166 -4.2757 2.00000 167 -4.2319 2.00000 168 -4.2048 2.00000 169 -3.8130 2.00000 170 -3.8022 2.00000 171 -3.7709 2.00000 172 -3.6567 2.00000 173 -3.6060 2.00000 174 -3.5738 2.00000 175 -3.5036 2.00000 176 -3.4573 2.00000 177 -3.4076 2.00000 178 -3.3607 2.00000 179 -3.3569 2.00000 180 -3.3130 2.00000 181 -3.3050 2.00000 182 -3.2665 2.00000 183 -3.2115 2.00000 184 -3.2060 2.00000 185 -3.1914 2.00000 186 -3.1838 2.00000 187 -3.1499 2.00000 188 -3.1496 2.00000 189 -3.1275 2.00000 190 -3.1128 2.00000 191 -3.0739 2.00000 192 -3.0496 2.00000 193 -3.0420 2.00000 194 -2.9756 2.00000 195 -2.9464 2.00000 196 -2.9188 2.00000 197 -2.8961 2.00000 198 -2.8702 2.00000 199 -2.8077 2.00000 200 -2.7763 2.00000 201 -2.7415 2.00000 202 -2.6651 2.00000 203 -2.6323 2.00000 204 -2.6142 2.00000 205 -2.6125 2.00000 206 -2.6022 2.00000 207 -2.5369 2.00000 208 -2.5222 2.00000 209 -2.4010 2.00000 210 -2.3874 2.00000 211 -2.3288 2.00000 212 -2.3106 2.00000 213 -2.2467 2.00000 214 -2.2426 2.00000 215 -2.2058 2.00000 216 -2.1857 2.00000 217 -2.1481 2.00000 218 -2.0275 2.00000 219 -2.0145 2.00000 220 -2.0060 2.00000 221 -1.9609 2.00000 222 -1.9432 2.00000 223 -1.8628 2.00000 224 -1.7836 2.00000 225 -1.7584 2.00000 226 -1.7535 2.00000 227 -1.7487 2.00000 228 -1.7418 2.00000 229 -1.5617 2.00000 230 -1.5580 2.00000 231 -1.5381 2.00000 232 -1.5364 2.00000 233 -1.5153 2.00000 234 -1.4819 2.00000 235 -1.4329 2.00000 236 -1.4115 2.00000 237 -1.3339 2.00000 238 -1.2989 2.00000 239 -1.2663 2.00000 240 -1.2326 2.00000 241 -1.2048 2.00000 242 -1.1920 2.00000 243 -1.1774 2.00000 244 -1.1736 2.00000 245 -1.1458 2.00000 246 -1.1143 2.00000 247 -1.0822 2.00000 248 -1.0669 2.00000 249 -1.0502 2.00000 250 -1.0347 2.00000 251 -1.0038 2.00000 252 -0.9893 2.00000 253 -0.9673 2.00000 254 -0.9474 2.00000 255 -0.9416 2.00000 256 -0.9265 2.00000 257 -0.9119 2.00000 258 -0.9109 2.00000 259 -0.8984 2.00000 260 -0.8915 2.00000 261 -0.8669 2.00000 262 -0.8589 2.00000 263 -0.8442 2.00000 264 -0.8298 2.00000 265 -0.8071 2.00000 266 -0.7927 2.00000 267 -0.7520 2.00000 268 -0.7499 2.00000 269 -0.7348 2.00000 270 -0.7233 2.00000 271 -0.7223 2.00000 272 -0.6597 2.00000 273 -0.6503 2.00000 274 -0.6437 2.00000 275 -0.5725 2.00000 276 -0.5681 2.00000 277 -0.5502 2.00000 278 -0.5342 2.00000 279 -0.3616 2.00000 280 -0.3367 2.00000 281 5.2212 0.00000 282 5.4712 0.00000 283 6.2266 0.00000 284 6.2314 0.00000 285 6.3501 0.00000 286 6.4481 0.00000 287 6.5708 0.00000 288 6.7809 0.00000 289 6.8029 0.00000 290 6.8797 0.00000 291 7.0301 0.00000 292 7.0753 0.00000 293 7.1270 0.00000 294 7.1481 0.00000 295 7.2750 0.00000 296 7.3266 0.00000 297 7.3307 0.00000 298 7.3553 0.00000 299 7.3757 0.00000 300 7.6118 0.00000 301 7.6186 0.00000 302 7.6343 0.00000 303 7.7300 0.00000 304 7.7724 0.00000 305 7.7840 0.00000 306 7.8314 0.00000 307 7.8760 0.00000 308 7.9366 0.00000 309 7.9611 0.00000 310 8.0416 0.00000 311 8.0482 0.00000 312 8.0618 0.00000 313 8.0822 0.00000 314 8.0830 0.00000 315 8.1215 0.00000 316 8.1885 0.00000 317 8.2257 0.00000 318 8.2480 0.00000 319 8.2506 0.00000 320 8.2884 0.00000 321 8.3346 0.00000 322 8.3995 0.00000 323 8.4049 0.00000 324 8.4135 0.00000 325 8.4967 0.00000 326 8.5174 0.00000 327 8.5402 0.00000 328 8.5564 0.00000 329 8.5597 0.00000 330 8.5833 0.00000 331 8.5997 0.00000 332 8.7553 0.00000 333 8.7623 0.00000 334 8.7681 0.00000 335 8.7917 0.00000 336 8.7955 0.00000 337 8.8307 0.00000 338 8.8811 0.00000 339 8.8894 0.00000 340 8.9120 0.00000 341 8.9189 0.00000 342 8.9388 0.00000 343 8.9851 0.00000 344 8.9966 0.00000 345 9.0832 0.00000 346 9.0892 0.00000 347 9.1039 0.00000 348 9.1265 0.00000 349 9.1331 0.00000 350 9.1355 0.00000 351 9.2396 0.00000 352 9.2841 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9863 2.00000 2 -27.9863 2.00000 3 -27.6456 2.00000 4 -27.6456 2.00000 5 -27.5472 2.00000 6 -27.5472 2.00000 7 -27.5408 2.00000 8 -27.5408 2.00000 9 -23.4660 2.00000 10 -23.4580 2.00000 11 -23.3987 2.00000 12 -23.3937 2.00000 13 -23.1258 2.00000 14 -23.1193 2.00000 15 -23.0645 2.00000 16 -23.0609 2.00000 17 -20.0226 2.00000 18 -19.9919 2.00000 19 -19.9424 2.00000 20 -19.9015 2.00000 21 -19.7617 2.00000 22 -19.7540 2.00000 23 -19.7364 2.00000 24 -19.7338 2.00000 25 -19.6882 2.00000 26 -19.6762 2.00000 27 -19.6357 2.00000 28 -19.6344 2.00000 29 -19.5566 2.00000 30 -19.5553 2.00000 31 -19.5495 2.00000 32 -19.5447 2.00000 33 -19.5199 2.00000 34 -19.4960 2.00000 35 -19.4935 2.00000 36 -19.4775 2.00000 37 -19.2992 2.00000 38 -19.2766 2.00000 39 -19.2323 2.00000 40 -19.2226 2.00000 41 -19.2085 2.00000 42 -19.1982 2.00000 43 -19.1831 2.00000 44 -19.1767 2.00000 45 -19.1698 2.00000 46 -19.1597 2.00000 47 -19.1046 2.00000 48 -19.1023 2.00000 49 -19.0839 2.00000 50 -19.0600 2.00000 51 -18.9653 2.00000 52 -18.9324 2.00000 53 -18.9247 2.00000 54 -18.9237 2.00000 55 -18.8828 2.00000 56 -18.8683 2.00000 57 -18.8663 2.00000 58 -18.8634 2.00000 59 -18.8216 2.00000 60 -18.8023 2.00000 61 -18.7661 2.00000 62 -18.7438 2.00000 63 -13.4346 2.00000 64 -13.4343 2.00000 65 -12.8695 2.00000 66 -12.8691 2.00000 67 -12.7980 2.00000 68 -12.7973 2.00000 69 -12.7242 2.00000 70 -12.7240 2.00000 71 -11.5007 2.00000 72 -11.5004 2.00000 73 -11.4924 2.00000 74 -11.4916 2.00000 75 -11.4637 2.00000 76 -11.4634 2.00000 77 -11.1818 2.00000 78 -11.1817 2.00000 79 -11.1591 2.00000 80 -11.1587 2.00000 81 -11.1473 2.00000 82 -11.1471 2.00000 83 -11.1275 2.00000 84 -11.1273 2.00000 85 -11.0946 2.00000 86 -11.0946 2.00000 87 -11.0652 2.00000 88 -11.0651 2.00000 89 -11.0419 2.00000 90 -11.0416 2.00000 91 -11.0387 2.00000 92 -11.0385 2.00000 93 -11.0265 2.00000 94 -11.0264 2.00000 95 -9.4470 2.00000 96 -9.2538 2.00000 97 -9.2346 2.00000 98 -9.0844 2.00000 99 -9.0542 2.00000 100 -8.8983 2.00000 101 -8.8837 2.00000 102 -8.7196 2.00000 103 -8.0454 2.00000 104 -7.9788 2.00000 105 -7.9178 2.00000 106 -7.7027 2.00000 107 -7.6973 2.00000 108 -7.6593 2.00000 109 -7.6353 2.00000 110 -7.5912 2.00000 111 -7.5708 2.00000 112 -7.5646 2.00000 113 -7.5067 2.00000 114 -7.4397 2.00000 115 -7.4205 2.00000 116 -7.3946 2.00000 117 -7.3751 2.00000 118 -7.3608 2.00000 119 -7.3013 2.00000 120 -7.2835 2.00000 121 -7.2720 2.00000 122 -7.1899 2.00000 123 -7.1550 2.00000 124 -7.0837 2.00000 125 -7.0495 2.00000 126 -6.9191 2.00000 127 -6.8987 2.00000 128 -6.8907 2.00000 129 -6.7641 2.00000 130 -6.7295 2.00000 131 -6.6885 2.00000 132 -6.6747 2.00000 133 -6.5818 2.00000 134 -6.5518 2.00000 135 -6.5483 2.00000 136 -6.5406 2.00000 137 -6.3791 2.00000 138 -6.3071 2.00000 139 -6.3018 2.00000 140 -6.2928 2.00000 141 -6.2608 2.00000 142 -6.1518 2.00000 143 -6.1469 2.00000 144 -6.1327 2.00000 145 -5.9432 2.00000 146 -5.9329 2.00000 147 -5.7324 2.00000 148 -5.7166 2.00000 149 -5.3349 2.00000 150 -5.2991 2.00000 151 -5.1556 2.00000 152 -5.1459 2.00000 153 -4.9378 2.00000 154 -4.9362 2.00000 155 -4.8378 2.00000 156 -4.8066 2.00000 157 -4.7636 2.00000 158 -4.7348 2.00000 159 -4.6181 2.00000 160 -4.5998 2.00000 161 -4.5974 2.00000 162 -4.5707 2.00000 163 -4.4325 2.00000 164 -4.4224 2.00000 165 -4.3117 2.00000 166 -4.2825 2.00000 167 -4.2370 2.00000 168 -4.1992 2.00000 169 -3.8189 2.00000 170 -3.8062 2.00000 171 -3.7629 2.00000 172 -3.6432 2.00000 173 -3.5947 2.00000 174 -3.5934 2.00000 175 -3.5147 2.00000 176 -3.4430 2.00000 177 -3.3877 2.00000 178 -3.3529 2.00000 179 -3.3500 2.00000 180 -3.3413 2.00000 181 -3.3221 2.00000 182 -3.2497 2.00000 183 -3.2291 2.00000 184 -3.2131 2.00000 185 -3.1929 2.00000 186 -3.1783 2.00000 187 -3.1653 2.00000 188 -3.1329 2.00000 189 -3.1154 2.00000 190 -3.1006 2.00000 191 -3.0724 2.00000 192 -3.0580 2.00000 193 -3.0399 2.00000 194 -2.9553 2.00000 195 -2.9407 2.00000 196 -2.9190 2.00000 197 -2.8811 2.00000 198 -2.8627 2.00000 199 -2.7860 2.00000 200 -2.7813 2.00000 201 -2.7404 2.00000 202 -2.7335 2.00000 203 -2.6363 2.00000 204 -2.6309 2.00000 205 -2.6065 2.00000 206 -2.5820 2.00000 207 -2.5394 2.00000 208 -2.5293 2.00000 209 -2.3932 2.00000 210 -2.3612 2.00000 211 -2.3266 2.00000 212 -2.3069 2.00000 213 -2.2595 2.00000 214 -2.2515 2.00000 215 -2.1900 2.00000 216 -2.1824 2.00000 217 -2.1609 2.00000 218 -2.0441 2.00000 219 -2.0424 2.00000 220 -1.9719 2.00000 221 -1.9532 2.00000 222 -1.9512 2.00000 223 -1.8694 2.00000 224 -1.7746 2.00000 225 -1.7736 2.00000 226 -1.7643 2.00000 227 -1.7553 2.00000 228 -1.7414 2.00000 229 -1.5665 2.00000 230 -1.5509 2.00000 231 -1.5432 2.00000 232 -1.5324 2.00000 233 -1.4919 2.00000 234 -1.4774 2.00000 235 -1.4377 2.00000 236 -1.4031 2.00000 237 -1.3370 2.00000 238 -1.3102 2.00000 239 -1.2632 2.00000 240 -1.2282 2.00000 241 -1.2073 2.00000 242 -1.1905 2.00000 243 -1.1812 2.00000 244 -1.1742 2.00000 245 -1.1310 2.00000 246 -1.1251 2.00000 247 -1.0983 2.00000 248 -1.0541 2.00000 249 -1.0523 2.00000 250 -1.0231 2.00000 251 -0.9992 2.00000 252 -0.9935 2.00000 253 -0.9846 2.00000 254 -0.9815 2.00000 255 -0.9482 2.00000 256 -0.9342 2.00000 257 -0.9077 2.00000 258 -0.8933 2.00000 259 -0.8925 2.00000 260 -0.8758 2.00000 261 -0.8566 2.00000 262 -0.8390 2.00000 263 -0.8206 2.00000 264 -0.8168 2.00000 265 -0.8011 2.00000 266 -0.7907 2.00000 267 -0.7882 2.00000 268 -0.7641 2.00000 269 -0.7257 2.00000 270 -0.7240 2.00000 271 -0.7122 2.00000 272 -0.6782 2.00000 273 -0.6536 2.00000 274 -0.6462 2.00000 275 -0.5998 2.00000 276 -0.5757 2.00000 277 -0.5620 2.00000 278 -0.4822 2.00000 279 -0.3625 2.00000 280 -0.3537 2.00000 281 5.3879 0.00000 282 5.7031 0.00000 283 5.8054 0.00000 284 5.8800 0.00000 285 6.4064 0.00000 286 6.4806 0.00000 287 6.6247 0.00000 288 6.7522 0.00000 289 6.7597 0.00000 290 6.9098 0.00000 291 7.0947 0.00000 292 7.1045 0.00000 293 7.1725 0.00000 294 7.2758 0.00000 295 7.3049 0.00000 296 7.3718 0.00000 297 7.3744 0.00000 298 7.4655 0.00000 299 7.5175 0.00000 300 7.5205 0.00000 301 7.5938 0.00000 302 7.6495 0.00000 303 7.6571 0.00000 304 7.7980 0.00000 305 7.8288 0.00000 306 7.8414 0.00000 307 7.8931 0.00000 308 7.9188 0.00000 309 7.9245 0.00000 310 7.9605 0.00000 311 8.0359 0.00000 312 8.0398 0.00000 313 8.0671 0.00000 314 8.1146 0.00000 315 8.1269 0.00000 316 8.1689 0.00000 317 8.2046 0.00000 318 8.2139 0.00000 319 8.2590 0.00000 320 8.2608 0.00000 321 8.3752 0.00000 322 8.3796 0.00000 323 8.4096 0.00000 324 8.4268 0.00000 325 8.4741 0.00000 326 8.4745 0.00000 327 8.5129 0.00000 328 8.5286 0.00000 329 8.5515 0.00000 330 8.5822 0.00000 331 8.6400 0.00000 332 8.6412 0.00000 333 8.6769 0.00000 334 8.7124 0.00000 335 8.7690 0.00000 336 8.7990 0.00000 337 8.8162 0.00000 338 8.8185 0.00000 339 8.8540 0.00000 340 8.9308 0.00000 341 8.9466 0.00000 342 8.9957 0.00000 343 9.0486 0.00000 344 9.0552 0.00000 345 9.0964 0.00000 346 9.1087 0.00000 347 9.1573 0.00000 348 9.1623 0.00000 349 9.1715 0.00000 350 9.1923 0.00000 351 9.2007 0.00000 352 9.2828 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9863 2.00000 2 -27.9863 2.00000 3 -27.6456 2.00000 4 -27.6456 2.00000 5 -27.5472 2.00000 6 -27.5472 2.00000 7 -27.5409 2.00000 8 -27.5408 2.00000 9 -23.4652 2.00000 10 -23.4588 2.00000 11 -23.3995 2.00000 12 -23.3928 2.00000 13 -23.1264 2.00000 14 -23.1187 2.00000 15 -23.0640 2.00000 16 -23.0615 2.00000 17 -20.0232 2.00000 18 -19.9912 2.00000 19 -19.9427 2.00000 20 -19.9010 2.00000 21 -19.7578 2.00000 22 -19.7549 2.00000 23 -19.7400 2.00000 24 -19.7354 2.00000 25 -19.6852 2.00000 26 -19.6765 2.00000 27 -19.6364 2.00000 28 -19.6351 2.00000 29 -19.5556 2.00000 30 -19.5555 2.00000 31 -19.5537 2.00000 32 -19.5407 2.00000 33 -19.5196 2.00000 34 -19.4989 2.00000 35 -19.4935 2.00000 36 -19.4755 2.00000 37 -19.2950 2.00000 38 -19.2791 2.00000 39 -19.2383 2.00000 40 -19.2173 2.00000 41 -19.2106 2.00000 42 -19.1988 2.00000 43 -19.1858 2.00000 44 -19.1720 2.00000 45 -19.1702 2.00000 46 -19.1625 2.00000 47 -19.1052 2.00000 48 -19.0956 2.00000 49 -19.0812 2.00000 50 -19.0652 2.00000 51 -18.9646 2.00000 52 -18.9323 2.00000 53 -18.9258 2.00000 54 -18.9243 2.00000 55 -18.8835 2.00000 56 -18.8689 2.00000 57 -18.8652 2.00000 58 -18.8628 2.00000 59 -18.8214 2.00000 60 -18.8024 2.00000 61 -18.7662 2.00000 62 -18.7438 2.00000 63 -13.4351 2.00000 64 -13.4339 2.00000 65 -12.8715 2.00000 66 -12.8670 2.00000 67 -12.7989 2.00000 68 -12.7962 2.00000 69 -12.7263 2.00000 70 -12.7219 2.00000 71 -11.5007 2.00000 72 -11.5005 2.00000 73 -11.4938 2.00000 74 -11.4902 2.00000 75 -11.4637 2.00000 76 -11.4635 2.00000 77 -11.1837 2.00000 78 -11.1793 2.00000 79 -11.1593 2.00000 80 -11.1551 2.00000 81 -11.1519 2.00000 82 -11.1479 2.00000 83 -11.1302 2.00000 84 -11.1227 2.00000 85 -11.0965 2.00000 86 -11.0939 2.00000 87 -11.0678 2.00000 88 -11.0625 2.00000 89 -11.0436 2.00000 90 -11.0398 2.00000 91 -11.0397 2.00000 92 -11.0374 2.00000 93 -11.0279 2.00000 94 -11.0251 2.00000 95 -9.4473 2.00000 96 -9.2519 2.00000 97 -9.2321 2.00000 98 -9.0750 2.00000 99 -9.0618 2.00000 100 -8.8998 2.00000 101 -8.8925 2.00000 102 -8.7148 2.00000 103 -8.0481 2.00000 104 -7.9755 2.00000 105 -7.9166 2.00000 106 -7.7172 2.00000 107 -7.6809 2.00000 108 -7.6756 2.00000 109 -7.6293 2.00000 110 -7.6102 2.00000 111 -7.5828 2.00000 112 -7.5088 2.00000 113 -7.4994 2.00000 114 -7.4462 2.00000 115 -7.4384 2.00000 116 -7.4045 2.00000 117 -7.3900 2.00000 118 -7.3177 2.00000 119 -7.2945 2.00000 120 -7.2942 2.00000 121 -7.2731 2.00000 122 -7.1803 2.00000 123 -7.1790 2.00000 124 -7.1020 2.00000 125 -7.0290 2.00000 126 -6.9095 2.00000 127 -6.8956 2.00000 128 -6.8824 2.00000 129 -6.7829 2.00000 130 -6.7538 2.00000 131 -6.6751 2.00000 132 -6.6321 2.00000 133 -6.6241 2.00000 134 -6.6186 2.00000 135 -6.5248 2.00000 136 -6.5018 2.00000 137 -6.3605 2.00000 138 -6.3080 2.00000 139 -6.3037 2.00000 140 -6.2917 2.00000 141 -6.2597 2.00000 142 -6.1779 2.00000 143 -6.1318 2.00000 144 -6.1283 2.00000 145 -5.9588 2.00000 146 -5.9130 2.00000 147 -5.7327 2.00000 148 -5.7237 2.00000 149 -5.3506 2.00000 150 -5.2421 2.00000 151 -5.1913 2.00000 152 -5.1419 2.00000 153 -4.9605 2.00000 154 -4.9291 2.00000 155 -4.8367 2.00000 156 -4.8150 2.00000 157 -4.7907 2.00000 158 -4.6675 2.00000 159 -4.6361 2.00000 160 -4.5956 2.00000 161 -4.5861 2.00000 162 -4.5777 2.00000 163 -4.4748 2.00000 164 -4.4077 2.00000 165 -4.3056 2.00000 166 -4.2905 2.00000 167 -4.2323 2.00000 168 -4.2051 2.00000 169 -3.8114 2.00000 170 -3.8063 2.00000 171 -3.7762 2.00000 172 -3.6380 2.00000 173 -3.6175 2.00000 174 -3.5731 2.00000 175 -3.4841 2.00000 176 -3.4347 2.00000 177 -3.3845 2.00000 178 -3.3770 2.00000 179 -3.3447 2.00000 180 -3.3341 2.00000 181 -3.3154 2.00000 182 -3.2741 2.00000 183 -3.2362 2.00000 184 -3.2112 2.00000 185 -3.1789 2.00000 186 -3.1665 2.00000 187 -3.1607 2.00000 188 -3.1223 2.00000 189 -3.1146 2.00000 190 -3.0967 2.00000 191 -3.0847 2.00000 192 -3.0517 2.00000 193 -3.0370 2.00000 194 -2.9843 2.00000 195 -2.9547 2.00000 196 -2.9442 2.00000 197 -2.8764 2.00000 198 -2.8319 2.00000 199 -2.7983 2.00000 200 -2.7688 2.00000 201 -2.7320 2.00000 202 -2.7197 2.00000 203 -2.6387 2.00000 204 -2.6309 2.00000 205 -2.6151 2.00000 206 -2.5686 2.00000 207 -2.5354 2.00000 208 -2.5208 2.00000 209 -2.4312 2.00000 210 -2.3486 2.00000 211 -2.3176 2.00000 212 -2.3037 2.00000 213 -2.2728 2.00000 214 -2.2459 2.00000 215 -2.2003 2.00000 216 -2.1714 2.00000 217 -2.1573 2.00000 218 -2.0560 2.00000 219 -2.0048 2.00000 220 -1.9954 2.00000 221 -1.9623 2.00000 222 -1.9619 2.00000 223 -1.8726 2.00000 224 -1.7925 2.00000 225 -1.7681 2.00000 226 -1.7645 2.00000 227 -1.7590 2.00000 228 -1.7436 2.00000 229 -1.5613 2.00000 230 -1.5484 2.00000 231 -1.5421 2.00000 232 -1.5324 2.00000 233 -1.4795 2.00000 234 -1.4765 2.00000 235 -1.4297 2.00000 236 -1.3983 2.00000 237 -1.3396 2.00000 238 -1.2974 2.00000 239 -1.2623 2.00000 240 -1.2517 2.00000 241 -1.2192 2.00000 242 -1.2089 2.00000 243 -1.1832 2.00000 244 -1.1813 2.00000 245 -1.1512 2.00000 246 -1.1324 2.00000 247 -1.0767 2.00000 248 -1.0703 2.00000 249 -1.0390 2.00000 250 -1.0147 2.00000 251 -0.9965 2.00000 252 -0.9951 2.00000 253 -0.9516 2.00000 254 -0.9501 2.00000 255 -0.9327 2.00000 256 -0.9179 2.00000 257 -0.9139 2.00000 258 -0.9132 2.00000 259 -0.8929 2.00000 260 -0.8665 2.00000 261 -0.8637 2.00000 262 -0.8608 2.00000 263 -0.8519 2.00000 264 -0.8200 2.00000 265 -0.8185 2.00000 266 -0.7830 2.00000 267 -0.7614 2.00000 268 -0.7403 2.00000 269 -0.7322 2.00000 270 -0.7208 2.00000 271 -0.7126 2.00000 272 -0.6756 2.00000 273 -0.6514 2.00000 274 -0.6510 2.00000 275 -0.6174 2.00000 276 -0.5926 2.00000 277 -0.5545 2.00000 278 -0.4872 2.00000 279 -0.3522 2.00000 280 -0.3520 2.00000 281 5.4725 0.00000 282 5.7254 0.00000 283 5.9531 0.00000 284 6.0013 0.00000 285 6.0558 0.00000 286 6.2301 0.00000 287 6.3607 0.00000 288 6.7236 0.00000 289 7.0000 0.00000 290 7.0163 0.00000 291 7.1588 0.00000 292 7.2207 0.00000 293 7.2391 0.00000 294 7.2887 0.00000 295 7.3378 0.00000 296 7.3843 0.00000 297 7.3993 0.00000 298 7.4010 0.00000 299 7.4583 0.00000 300 7.5816 0.00000 301 7.6204 0.00000 302 7.6702 0.00000 303 7.7682 0.00000 304 7.7767 0.00000 305 7.7905 0.00000 306 7.8556 0.00000 307 7.8921 0.00000 308 7.9056 0.00000 309 7.9098 0.00000 310 7.9911 0.00000 311 8.0136 0.00000 312 8.0608 0.00000 313 8.0819 0.00000 314 8.1283 0.00000 315 8.1384 0.00000 316 8.1563 0.00000 317 8.1572 0.00000 318 8.2330 0.00000 319 8.2338 0.00000 320 8.2733 0.00000 321 8.3033 0.00000 322 8.3406 0.00000 323 8.3796 0.00000 324 8.3813 0.00000 325 8.4231 0.00000 326 8.4402 0.00000 327 8.4681 0.00000 328 8.5540 0.00000 329 8.5750 0.00000 330 8.6115 0.00000 331 8.6283 0.00000 332 8.6720 0.00000 333 8.7172 0.00000 334 8.7664 0.00000 335 8.7737 0.00000 336 8.7944 0.00000 337 8.8039 0.00000 338 8.8653 0.00000 339 8.8776 0.00000 340 8.8960 0.00000 341 8.9161 0.00000 342 8.9238 0.00000 343 8.9466 0.00000 344 9.0518 0.00000 345 9.0566 0.00000 346 9.1118 0.00000 347 9.1839 0.00000 348 9.2195 0.00000 349 9.2260 0.00000 350 9.2346 0.00000 351 9.2632 0.00000 352 9.2741 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.152 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.152 -2.161 0.000 -0.001 -0.002 0.000 -0.001 -0.001 0.000 0.000 -16.726 0.000 -0.000 -16.480 0.000 -0.000 -0.001 -0.001 0.000 -16.728 0.001 0.000 -16.483 0.001 -0.001 -0.002 -0.000 0.001 -16.727 -0.000 0.001 -16.482 0.000 0.000 -16.480 0.000 -0.000 -16.231 0.000 -0.000 -0.001 -0.001 0.000 -16.483 0.001 0.000 -16.233 0.001 -0.001 -0.001 -0.000 0.001 -16.482 -0.000 0.001 -16.232 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.224 0.000 0.082 0.016 0.000 -0.071 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.399 0.000 0.000 -1.371 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.017 0.082 0.000 3.231 0.004 0.000 -1.238 0.006 0.000 0.000 0.033 -0.014 -0.005 -0.026 0.016 0.000 0.004 3.332 0.000 0.006 -1.322 0.000 0.000 -0.019 -0.009 -0.011 0.000 0.000 -1.371 0.000 0.000 1.354 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.071 0.000 -1.238 0.006 0.000 1.254 -0.015 0.000 0.000 -0.027 0.014 0.004 0.026 -0.002 0.000 0.006 -1.322 0.000 -0.015 1.322 0.000 0.000 0.014 0.008 0.011 0.000 0.000 0.036 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.019 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2997948 Edisp (eV): -12.71403 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.79950 1160.79950 1160.79950 Ewald -5426.34223 -8320.94199 -7301.70670 0.00000 -0.00000 402.08122 Hartree 5826.40677 3879.13171 4329.29584 0.00001 0.00002 267.19017 E(xc) -2509.81046 -2514.34817 -2511.05637 0.00014 0.00002 1.25434 Local -8689.54264 -4057.03310 -5323.24724 0.00177 -0.00002 -645.24144 n-local -688.34689 -696.79655 -688.64416 -0.01446 -0.00016 -1.87059 augment 157.24504 170.41924 156.25564 -0.00191 0.00014 -0.70755 Kinetic 10183.63531 10394.14729 10192.11712 0.06245 0.00105 -23.01589 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82603 -14.89954 -13.59811 -0.00000 0.00000 0.32537 ------------------------------------------------------------------------------------- Total 0.21837 0.47840 0.21551 0.00000 0.00000 0.01562 in kB 0.23520 0.51527 0.23212 0.00000 0.00000 0.01683 external pressure = 0.33 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.54 direct lattice vectors reciprocal lattice vectors 19.739379555 0.000000000 -0.102451150 0.050684186 -0.062538640 0.004630448 9.869689778 7.995057167 -0.051225575 0.000000000 0.125077280 0.000000000 -0.861527910 0.000000000 9.430155211 0.000550643 0.000000000 0.106093099 length of vectors 19.739645424 12.701745529 9.469427524 0.080631317 0.125077280 0.106094528 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.141E-04 0.496E+02 0.128E+03 -.196E-10 -.501E+02 0.593E+00 -.271E-19 0.483E+00 -.331E-02 -.314E-06 -.572E-03 0.128E+03 -.141E-04 -.496E+02 -.128E+03 0.827E-11 0.501E+02 -.593E+00 0.271E-19 -.483E+00 0.331E-02 0.314E-06 0.572E-03 -.134E+03 -.707E-06 0.582E+02 0.133E+03 0.290E-10 -.584E+02 0.661E+00 0.847E-21 0.187E+00 -.199E-02 0.300E-06 -.317E-02 0.134E+03 0.707E-06 -.582E+02 -.133E+03 -.147E-10 0.584E+02 -.661E+00 -.847E-21 -.187E+00 0.199E-02 -.300E-06 0.317E-02 -.356E+02 -.767E+02 -.641E+02 0.350E+02 0.761E+02 0.647E+02 0.493E+00 0.581E+00 -.461E+00 -.284E-02 -.150E-02 -.271E-02 0.356E+02 -.767E+02 0.641E+02 -.350E+02 0.761E+02 -.647E+02 -.493E+00 0.581E+00 0.461E+00 0.284E-02 -.150E-02 0.271E-02 0.356E+02 0.767E+02 0.641E+02 -.350E+02 -.761E+02 -.647E+02 -.493E+00 -.581E+00 0.461E+00 0.284E-02 0.150E-02 0.271E-02 -.356E+02 0.767E+02 -.641E+02 0.350E+02 -.761E+02 0.647E+02 0.493E+00 -.581E+00 -.461E+00 -.284E-02 0.150E-02 -.271E-02 -.725E-12 -.147E-13 -.214E-11 0.262E-11 0.845E-11 -.283E-11 -.278E-27 0.000E+00 0.505E-28 -.191E-11 0.869E-12 -.244E-12 0.301E-13 0.167E-12 0.863E-14 0.818E-12 0.606E-13 0.656E-13 -.316E-28 0.000E+00 0.000E+00 -.102E-11 0.807E-12 -.193E-11 -.642E-13 -.212E-13 -.267E-13 -.290E-11 0.764E-12 -.284E-11 0.694E-28 0.000E+00 0.000E+00 0.113E-11 -.672E-12 0.224E-12 -.458E-12 -.402E-12 0.187E-11 -.901E-12 -.462E-13 -.267E-11 -.227E-27 0.000E+00 0.000E+00 0.128E-11 -.112E-14 0.518E-12 -.153E+01 0.145E+01 0.322E+01 0.149E+01 -.129E+01 -.363E+01 0.356E-01 -.124E+00 0.396E+00 0.950E-04 0.234E-03 0.162E-02 0.153E+01 0.145E+01 -.322E+01 -.149E+01 -.129E+01 0.363E+01 -.356E-01 -.124E+00 -.396E+00 -.949E-04 0.234E-03 -.162E-02 0.153E+01 -.145E+01 -.322E+01 -.149E+01 0.129E+01 0.363E+01 -.356E-01 0.124E+00 -.396E+00 -.950E-04 -.234E-03 -.162E-02 -.153E+01 -.145E+01 0.322E+01 0.149E+01 0.129E+01 -.363E+01 0.356E-01 0.124E+00 0.396E+00 0.949E-04 -.234E-03 0.162E-02 -.561E+02 0.413E-02 -.328E+01 0.551E+02 -.174E+01 0.407E+01 0.107E+01 0.176E+01 -.781E+00 -.918E-02 0.124E-03 -.310E-02 0.561E+02 0.412E-02 0.328E+01 -.551E+02 -.174E+01 -.407E+01 -.107E+01 0.176E+01 0.781E+00 0.918E-02 0.124E-03 0.310E-02 0.561E+02 -.413E-02 0.328E+01 -.551E+02 0.174E+01 -.407E+01 -.107E+01 -.176E+01 0.781E+00 0.918E-02 -.124E-03 0.310E-02 -.561E+02 -.412E-02 -.328E+01 0.551E+02 0.174E+01 0.407E+01 0.107E+01 -.176E+01 -.781E+00 -.918E-02 -.124E-03 -.310E-02 0.481E+02 0.219E+01 0.105E+02 -.506E+02 -.993E+00 -.104E+02 0.242E+01 -.120E+01 -.171E+00 0.132E-02 0.400E-03 -.676E-03 -.481E+02 0.219E+01 -.105E+02 0.506E+02 -.993E+00 0.104E+02 -.242E+01 -.120E+01 0.171E+00 -.132E-02 0.400E-03 0.676E-03 -.481E+02 -.219E+01 -.105E+02 0.506E+02 0.993E+00 0.104E+02 -.242E+01 0.120E+01 0.171E+00 -.132E-02 -.400E-03 0.676E-03 0.481E+02 -.219E+01 0.105E+02 -.506E+02 0.993E+00 -.104E+02 0.242E+01 0.120E+01 -.171E+00 0.132E-02 -.400E-03 -.676E-03 0.134E+02 -.724E-05 -.538E+02 -.138E+02 0.155E-10 0.540E+02 0.397E+00 0.542E-19 -.218E+00 -.310E-02 0.423E-06 0.534E-02 -.134E+02 0.724E-05 0.538E+02 0.138E+02 -.134E-10 -.540E+02 -.397E+00 -.542E-19 0.218E+00 0.310E-02 -.423E-06 -.534E-02 0.318E+02 -.167E-05 0.740E+02 -.323E+02 0.918E-11 -.746E+02 0.597E+00 0.000E+00 0.571E+00 -.423E-02 0.380E-06 0.717E-03 -.318E+02 0.167E-05 -.740E+02 0.323E+02 -.936E-11 0.746E+02 -.597E+00 0.000E+00 -.571E+00 0.423E-02 -.380E-06 -.717E-03 0.190E+02 -.785E+02 0.291E+02 -.193E+02 0.787E+02 -.295E+02 0.293E+00 -.137E+00 0.325E+00 -.158E-02 -.304E-03 0.757E-03 -.190E+02 -.785E+02 -.291E+02 0.193E+02 0.787E+02 0.295E+02 -.293E+00 -.137E+00 -.325E+00 0.158E-02 -.304E-03 -.757E-03 -.190E+02 0.785E+02 -.291E+02 0.193E+02 -.787E+02 0.295E+02 -.293E+00 0.137E+00 -.325E+00 0.158E-02 0.304E-03 -.757E-03 0.190E+02 0.785E+02 0.291E+02 -.193E+02 -.787E+02 -.295E+02 0.293E+00 0.137E+00 0.325E+00 -.158E-02 0.304E-03 0.757E-03 0.255E+02 -.217E+03 0.965E+02 -.355E+02 0.253E+03 -.116E+03 0.101E+02 -.357E+02 0.196E+02 0.972E-03 -.464E-02 0.201E-02 -.255E+02 -.217E+03 -.965E+02 0.355E+02 0.253E+03 0.116E+03 -.101E+02 -.357E+02 -.196E+02 -.973E-03 -.464E-02 -.201E-02 -.255E+02 0.217E+03 -.965E+02 0.355E+02 -.253E+03 0.116E+03 -.101E+02 0.357E+02 -.196E+02 -.972E-03 0.464E-02 -.201E-02 0.255E+02 0.217E+03 0.965E+02 -.355E+02 -.253E+03 -.116E+03 0.101E+02 0.357E+02 0.196E+02 0.973E-03 0.464E-02 0.201E-02 0.604E+01 0.225E+03 0.113E+03 -.148E+02 -.262E+03 -.135E+03 0.875E+01 0.361E+02 0.219E+02 -.335E-02 -.376E-02 -.119E-02 -.604E+01 0.225E+03 -.113E+03 0.148E+02 -.262E+03 0.135E+03 -.875E+01 0.361E+02 -.219E+02 0.335E-02 -.375E-02 0.119E-02 -.604E+01 -.225E+03 -.113E+03 0.148E+02 0.262E+03 0.135E+03 -.875E+01 -.361E+02 -.219E+02 0.335E-02 0.376E-02 0.119E-02 0.604E+01 -.225E+03 0.113E+03 -.148E+02 0.262E+03 -.135E+03 0.875E+01 -.361E+02 0.219E+02 -.335E-02 0.375E-02 -.119E-02 0.346E+02 0.441E+01 -.235E+03 -.490E+02 -.528E+01 0.276E+03 0.145E+02 0.862E+00 -.415E+02 -.490E-02 -.688E-03 0.157E-02 -.346E+02 0.441E+01 0.235E+03 0.490E+02 -.528E+01 -.276E+03 -.145E+02 0.862E+00 0.415E+02 0.490E-02 -.688E-03 -.157E-02 -.346E+02 -.441E+01 0.235E+03 0.490E+02 0.528E+01 -.276E+03 -.145E+02 -.862E+00 0.415E+02 0.490E-02 0.688E-03 -.157E-02 0.346E+02 -.441E+01 -.235E+03 -.490E+02 0.528E+01 0.276E+03 0.145E+02 -.862E+00 -.415E+02 -.490E-02 0.688E-03 0.157E-02 -.124E+02 -.201E+03 0.106E+03 0.401E+01 0.235E+03 -.123E+03 0.842E+01 -.340E+02 0.176E+02 -.412E-02 0.535E-02 -.267E-02 0.124E+02 -.201E+03 -.106E+03 -.401E+01 0.235E+03 0.123E+03 -.842E+01 -.340E+02 -.176E+02 0.412E-02 0.535E-02 0.267E-02 0.124E+02 0.201E+03 -.106E+03 -.401E+01 -.235E+03 0.123E+03 -.842E+01 0.340E+02 -.176E+02 0.412E-02 -.535E-02 0.267E-02 -.124E+02 0.201E+03 0.106E+03 0.401E+01 -.235E+03 -.123E+03 0.842E+01 0.340E+02 0.176E+02 -.412E-02 -.535E-02 -.267E-02 0.145E+02 0.195E+03 0.108E+03 -.253E+02 -.228E+03 -.125E+03 0.108E+02 0.325E+02 0.176E+02 0.926E-03 0.652E-02 0.543E-03 -.145E+02 0.195E+03 -.108E+03 0.253E+02 -.228E+03 0.125E+03 -.108E+02 0.325E+02 -.176E+02 -.925E-03 0.652E-02 -.543E-03 -.145E+02 -.195E+03 -.108E+03 0.253E+02 0.228E+03 0.125E+03 -.108E+02 -.325E+02 -.176E+02 -.926E-03 -.652E-02 -.543E-03 0.145E+02 -.195E+03 0.108E+03 -.253E+02 0.228E+03 -.125E+03 0.108E+02 -.325E+02 0.176E+02 0.925E-03 -.652E-02 0.543E-03 0.285E+02 -.218E+01 -.219E+03 -.409E+02 0.300E+01 0.258E+03 0.125E+02 -.803E+00 -.389E+02 0.180E-03 0.474E-04 -.210E-02 -.285E+02 -.218E+01 0.219E+03 0.409E+02 0.300E+01 -.258E+03 -.125E+02 -.803E+00 0.389E+02 -.180E-03 0.475E-04 0.210E-02 -.285E+02 0.218E+01 0.219E+03 0.409E+02 -.300E+01 -.258E+03 -.125E+02 0.803E+00 0.389E+02 -.180E-03 -.474E-04 0.210E-02 0.285E+02 0.218E+01 -.219E+03 -.409E+02 -.300E+01 0.258E+03 0.125E+02 0.803E+00 -.389E+02 0.180E-03 -.475E-04 -.210E-02 -.246E+03 -.485E+02 -.112E+02 0.287E+03 0.551E+02 0.151E+02 -.404E+02 -.652E+01 -.390E+01 -.587E-02 -.253E-03 -.211E-02 0.246E+03 -.485E+02 0.112E+02 -.287E+03 0.551E+02 -.151E+02 0.404E+02 -.652E+01 0.390E+01 0.587E-02 -.252E-03 0.211E-02 0.246E+03 0.485E+02 0.112E+02 -.287E+03 -.551E+02 -.151E+02 0.404E+02 0.652E+01 0.390E+01 0.587E-02 0.253E-03 0.211E-02 -.246E+03 0.485E+02 -.112E+02 0.287E+03 -.551E+02 0.151E+02 -.404E+02 0.652E+01 -.390E+01 -.587E-02 0.252E-03 -.211E-02 -.272E+03 0.181E+02 -.144E+01 0.320E+03 -.195E+02 0.227E+01 -.471E+02 0.139E+01 -.857E+00 -.745E-02 0.566E-03 -.668E-03 0.272E+03 0.181E+02 0.144E+01 -.320E+03 -.195E+02 -.227E+01 0.471E+02 0.139E+01 0.857E+00 0.745E-02 0.567E-03 0.668E-03 0.272E+03 -.181E+02 0.144E+01 -.320E+03 0.195E+02 -.227E+01 0.471E+02 -.139E+01 0.857E+00 0.745E-02 -.566E-03 0.668E-03 -.272E+03 -.181E+02 -.144E+01 0.320E+03 0.195E+02 0.227E+01 -.471E+02 -.139E+01 -.857E+00 -.745E-02 -.567E-03 -.668E-03 -.744E+01 -.455E-05 -.116E+03 -.667E+01 0.312E-11 0.830E+02 0.141E+02 -.542E-19 0.328E+02 -.113E-02 -.408E-07 0.427E-02 0.744E+01 0.455E-05 0.116E+03 0.667E+01 -.314E-11 -.830E+02 -.141E+02 0.542E-19 -.328E+02 0.113E-02 0.408E-07 -.427E-02 0.198E+00 0.304E-05 -.106E+03 -.422E+01 0.106E-10 0.734E+02 0.401E+01 0.000E+00 0.330E+02 -.236E-02 -.905E-07 -.387E-02 -.198E+00 -.304E-05 0.106E+03 0.422E+01 0.133E-11 -.734E+02 -.401E+01 0.000E+00 -.330E+02 0.236E-02 0.905E-07 0.387E-02 0.225E+02 0.522E+02 -.363E+00 -.280E+02 -.197E+02 -.902E+01 0.545E+01 -.324E+02 0.940E+01 -.151E-02 -.125E-02 -.110E-03 -.225E+02 0.522E+02 0.363E+00 0.280E+02 -.197E+02 0.902E+01 -.545E+01 -.324E+02 -.940E+01 0.152E-02 -.125E-02 0.110E-03 -.225E+02 -.522E+02 0.363E+00 0.280E+02 0.197E+02 0.902E+01 -.545E+01 0.324E+02 -.940E+01 0.151E-02 0.125E-02 0.110E-03 0.225E+02 -.522E+02 -.363E+00 -.280E+02 0.197E+02 -.902E+01 0.545E+01 0.324E+02 0.940E+01 -.152E-02 0.125E-02 -.110E-03 0.189E+02 -.107E+03 0.146E+03 -.548E+02 0.100E+03 -.163E+03 0.359E+02 0.648E+01 0.172E+02 -.144E-02 0.152E-02 0.368E-02 -.189E+02 -.107E+03 -.146E+03 0.548E+02 0.100E+03 0.163E+03 -.359E+02 0.648E+01 -.172E+02 0.144E-02 0.152E-02 -.368E-02 -.189E+02 0.107E+03 -.146E+03 0.548E+02 -.100E+03 0.163E+03 -.359E+02 -.648E+01 -.172E+02 0.144E-02 -.152E-02 -.368E-02 0.189E+02 0.107E+03 0.146E+03 -.548E+02 -.100E+03 -.163E+03 0.359E+02 -.648E+01 0.172E+02 -.144E-02 -.152E-02 0.368E-02 0.235E+02 0.113E+03 0.866E+02 -.607E+02 -.102E+03 -.854E+02 0.372E+02 -.114E+02 -.126E+01 -.824E-03 0.986E-04 -.483E-02 -.235E+02 0.113E+03 -.866E+02 0.607E+02 -.102E+03 0.854E+02 -.372E+02 -.114E+02 0.126E+01 0.824E-03 0.984E-04 0.483E-02 -.235E+02 -.113E+03 -.866E+02 0.607E+02 0.102E+03 0.854E+02 -.372E+02 0.114E+02 0.126E+01 0.824E-03 -.986E-04 0.483E-02 0.235E+02 -.113E+03 0.866E+02 -.607E+02 0.102E+03 -.854E+02 0.372E+02 0.114E+02 -.126E+01 -.824E-03 -.984E-04 -.483E-02 -.186E+02 0.342E+02 -.283E+02 0.397E+02 -.121E+02 0.411E+02 -.211E+02 -.221E+02 -.128E+02 -.300E-02 0.233E-03 0.130E-02 0.186E+02 0.342E+02 0.283E+02 -.397E+02 -.121E+02 -.411E+02 0.211E+02 -.221E+02 0.128E+02 0.300E-02 0.232E-03 -.130E-02 0.186E+02 -.342E+02 0.283E+02 -.397E+02 0.121E+02 -.411E+02 0.211E+02 0.221E+02 0.128E+02 0.300E-02 -.233E-03 -.130E-02 -.186E+02 -.342E+02 -.283E+02 0.397E+02 0.121E+02 0.411E+02 -.211E+02 0.221E+02 -.128E+02 -.300E-02 -.232E-03 0.130E-02 0.335E+02 0.185E-05 -.493E+02 -.616E+02 -.875E-11 0.266E+02 0.281E+02 0.000E+00 0.227E+02 -.343E-02 -.213E-06 -.319E-02 -.335E+02 -.185E-05 0.493E+02 0.616E+02 0.107E-10 -.266E+02 -.281E+02 0.000E+00 -.227E+02 0.343E-02 0.213E-06 0.319E-02 -.726E+02 -.202E-05 -.364E+02 0.805E+02 0.946E-12 0.379E+02 -.790E+01 0.000E+00 -.147E+01 -.172E-03 -.150E-07 0.625E-03 0.726E+02 0.202E-05 0.364E+02 -.805E+02 -.684E-12 -.379E+02 0.790E+01 0.000E+00 0.147E+01 0.172E-03 0.150E-07 -.625E-03 0.318E+02 -.107E-05 -.916E+02 -.358E+02 0.581E-12 0.990E+02 0.402E+01 0.169E-20 -.744E+01 -.164E-03 -.455E-08 0.805E-03 -.318E+02 0.107E-05 0.916E+02 0.358E+02 -.818E-12 -.990E+02 -.402E+01 -.169E-20 0.744E+01 0.164E-03 0.455E-08 -.805E-03 -.528E+02 0.313E-05 -.383E+02 0.595E+02 0.328E-13 0.412E+02 -.672E+01 0.000E+00 -.284E+01 -.641E-03 -.330E-07 -.452E-03 0.528E+02 -.313E-05 0.383E+02 -.595E+02 0.771E-12 -.412E+02 0.672E+01 0.000E+00 0.284E+01 0.641E-03 0.330E-07 0.452E-03 0.483E+02 0.831E-06 -.886E+02 -.535E+02 0.132E-11 0.952E+02 0.519E+01 0.000E+00 -.662E+01 -.137E-03 0.310E-07 -.623E-03 -.483E+02 -.831E-06 0.886E+02 0.535E+02 -.124E-12 -.952E+02 -.519E+01 0.000E+00 0.662E+01 0.137E-03 -.310E-07 0.623E-03 -.364E+02 0.277E+02 -.478E+02 0.408E+02 -.297E+02 0.530E+02 -.442E+01 0.198E+01 -.510E+01 0.877E-05 -.141E-03 -.696E-04 0.364E+02 0.277E+02 0.478E+02 -.408E+02 -.297E+02 -.530E+02 0.442E+01 0.198E+01 0.510E+01 -.875E-05 -.141E-03 0.696E-04 0.364E+02 -.277E+02 0.478E+02 -.408E+02 0.297E+02 -.530E+02 0.442E+01 -.198E+01 0.510E+01 -.877E-05 0.141E-03 0.696E-04 -.364E+02 -.277E+02 -.478E+02 0.408E+02 0.297E+02 0.530E+02 -.442E+01 -.198E+01 -.510E+01 0.875E-05 0.141E-03 -.696E-04 0.399E+02 0.655E+02 0.203E+02 -.440E+02 -.717E+02 -.222E+02 0.411E+01 0.612E+01 0.195E+01 -.707E-03 -.522E-03 -.258E-03 -.399E+02 0.655E+02 -.203E+02 0.440E+02 -.717E+02 0.222E+02 -.411E+01 0.612E+01 -.195E+01 0.707E-03 -.522E-03 0.258E-03 -.399E+02 -.655E+02 -.203E+02 0.440E+02 0.717E+02 0.222E+02 -.411E+01 -.612E+01 -.195E+01 0.707E-03 0.522E-03 0.258E-03 0.399E+02 -.655E+02 0.203E+02 -.440E+02 0.717E+02 -.222E+02 0.411E+01 -.612E+01 0.195E+01 -.707E-03 0.522E-03 -.258E-03 -.620E+02 -.179E+02 0.470E+02 0.689E+02 0.175E+02 -.508E+02 -.691E+01 0.448E+00 0.376E+01 -.296E-03 0.728E-04 0.204E-03 0.620E+02 -.179E+02 -.470E+02 -.689E+02 0.175E+02 0.508E+02 0.691E+01 0.448E+00 -.376E+01 0.296E-03 0.728E-04 -.204E-03 0.620E+02 0.179E+02 -.470E+02 -.689E+02 -.175E+02 0.508E+02 0.691E+01 -.448E+00 -.376E+01 0.296E-03 -.728E-04 -.204E-03 -.620E+02 0.179E+02 0.470E+02 0.689E+02 -.175E+02 -.508E+02 -.691E+01 -.448E+00 0.376E+01 -.296E-03 -.728E-04 0.204E-03 -.213E+02 -.461E+02 -.241E+02 0.228E+02 0.497E+02 0.309E+02 -.151E+01 -.361E+01 -.680E+01 -.244E-03 0.224E-03 0.107E-02 0.213E+02 -.461E+02 0.241E+02 -.228E+02 0.497E+02 -.309E+02 0.151E+01 -.361E+01 0.680E+01 0.244E-03 0.224E-03 -.107E-02 0.213E+02 0.461E+02 0.241E+02 -.228E+02 -.497E+02 -.309E+02 0.151E+01 0.361E+01 0.680E+01 0.244E-03 -.224E-03 -.107E-02 -.213E+02 0.461E+02 -.241E+02 0.228E+02 -.497E+02 0.309E+02 -.151E+01 0.361E+01 -.680E+01 -.244E-03 -.224E-03 0.107E-02 -.478E+02 0.231E+02 0.648E+02 0.528E+02 -.226E+02 -.716E+02 -.495E+01 -.497E+00 0.672E+01 -.241E-03 -.235E-04 -.425E-03 0.478E+02 0.231E+02 -.648E+02 -.528E+02 -.226E+02 0.716E+02 0.495E+01 -.497E+00 -.672E+01 0.241E-03 -.235E-04 0.425E-03 0.478E+02 -.231E+02 -.648E+02 -.528E+02 0.226E+02 0.716E+02 0.495E+01 0.497E+00 -.672E+01 0.241E-03 0.235E-04 0.425E-03 -.478E+02 -.231E+02 0.648E+02 0.528E+02 0.226E+02 -.716E+02 -.495E+01 0.497E+00 0.672E+01 -.241E-03 0.235E-04 -.425E-03 -.371E+02 0.557E+02 -.235E+02 0.407E+02 -.603E+02 0.293E+02 -.349E+01 0.463E+01 -.574E+01 -.175E-03 -.433E-04 -.724E-03 0.371E+02 0.557E+02 0.235E+02 -.407E+02 -.603E+02 -.293E+02 0.349E+01 0.463E+01 0.574E+01 0.175E-03 -.434E-04 0.724E-03 0.371E+02 -.557E+02 0.235E+02 -.407E+02 0.603E+02 -.293E+02 0.349E+01 -.463E+01 0.574E+01 0.175E-03 0.433E-04 0.724E-03 -.371E+02 -.557E+02 -.235E+02 0.407E+02 0.603E+02 0.293E+02 -.349E+01 -.463E+01 -.574E+01 -.175E-03 0.434E-04 -.724E-03 -.271E+01 0.800E+02 -.312E+01 0.342E+01 -.877E+02 0.254E+01 -.730E+00 0.765E+01 0.574E+00 -.483E-03 0.936E-05 0.334E-03 0.271E+01 0.800E+02 0.312E+01 -.342E+01 -.877E+02 -.254E+01 0.730E+00 0.765E+01 -.574E+00 0.483E-03 0.931E-05 -.334E-03 0.271E+01 -.800E+02 0.312E+01 -.342E+01 0.877E+02 -.254E+01 0.730E+00 -.765E+01 -.574E+00 0.483E-03 -.936E-05 -.334E-03 -.271E+01 -.800E+02 -.312E+01 0.342E+01 0.877E+02 0.254E+01 -.730E+00 -.765E+01 0.574E+00 -.483E-03 -.931E-05 0.334E-03 0.452E+02 -.100E+02 0.211E+02 -.520E+02 0.118E+02 -.250E+02 0.672E+01 -.173E+01 0.380E+01 -.589E-03 0.946E-04 0.477E-03 -.452E+02 -.100E+02 -.211E+02 0.520E+02 0.118E+02 0.250E+02 -.672E+01 -.173E+01 -.380E+01 0.589E-03 0.946E-04 -.477E-03 -.452E+02 0.100E+02 -.211E+02 0.520E+02 -.118E+02 0.250E+02 -.672E+01 0.173E+01 -.380E+01 0.589E-03 -.946E-04 -.477E-03 0.452E+02 0.100E+02 0.211E+02 -.520E+02 -.118E+02 -.250E+02 0.672E+01 0.173E+01 0.380E+01 -.589E-03 -.946E-04 0.477E-03 -.591E+02 -.381E-05 0.157E+02 0.662E+02 -.189E-11 -.181E+02 -.702E+01 0.000E+00 0.242E+01 -.735E-03 -.838E-07 -.197E-03 0.591E+02 0.381E-05 -.157E+02 -.662E+02 0.221E-11 0.181E+02 0.702E+01 0.000E+00 -.242E+01 0.735E-03 0.838E-07 0.197E-03 0.132E+02 -.589E-06 -.789E+02 -.137E+02 -.143E-11 0.870E+02 0.418E+00 0.000E+00 -.808E+01 -.590E-03 -.139E-07 -.238E-03 -.132E+02 0.589E-06 0.789E+02 0.137E+02 0.184E-11 -.870E+02 -.418E+00 0.000E+00 0.808E+01 0.590E-03 0.139E-07 0.238E-03 ----------------------------------------------------------------------------------------------- -.895E-10 -.151E-09 0.266E-09 -.348E-12 -.524E-12 0.682E-12 0.527E-14 0.175E-13 -.178E-14 -.152E-10 0.102E-10 -.629E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37959 0.00000 3.90457 0.000030 0.000000 -0.007671 5.49826 0.00000 5.42313 -0.000030 0.000000 0.007671 2.97158 0.00000 8.74934 0.003343 0.000000 0.011821 15.90627 0.00000 0.57836 -0.003343 0.000000 -0.011821 22.86717 4.95241 7.82195 0.000033 0.001580 -0.005571 15.75006 4.95241 1.40330 -0.000033 0.001580 0.005571 5.88037 3.04264 1.45453 -0.000033 -0.001580 0.005571 12.99748 3.04264 7.87318 0.000033 -0.001580 -0.005571 9.43893 0.00000 4.66385 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50408 3.99753 4.68946 0.000000 0.000000 -0.000000 14.37377 3.99753 4.63824 0.000000 0.000000 -0.000000 19.55811 4.00335 2.21242 -0.006571 0.008582 -0.006251 19.05912 4.00335 7.01283 0.006571 0.008582 0.006251 9.18943 3.99171 7.06406 0.006571 -0.008582 0.006251 9.68842 3.99171 2.26364 -0.006571 -0.008582 -0.006251 21.19643 5.27976 4.76112 0.001609 0.011014 0.028934 17.42080 5.27976 4.46414 -0.001609 0.011014 -0.028934 7.55111 2.71530 4.51536 -0.001609 -0.011014 -0.028934 11.32674 2.71530 4.81234 0.001609 -0.011014 0.028934 16.94890 2.72825 9.22849 -0.019926 -0.003809 -0.007563 21.66833 2.72825 -0.00324 0.019926 -0.003809 0.007563 11.79864 5.26681 0.04799 0.019926 0.003809 0.007563 7.07921 5.26681 9.27972 -0.019926 0.003809 -0.007563 3.87285 0.00000 2.53901 -0.008013 0.000000 0.000471 15.00501 0.00000 6.78869 0.008013 0.000000 -0.000471 2.23491 0.00000 5.70328 -0.000731 0.000000 0.003760 16.64294 0.00000 3.62443 0.000731 0.000000 -0.003760 23.23915 6.21336 1.16739 0.003023 -0.002577 0.001648 15.37808 6.21336 8.05786 -0.003023 -0.002577 -0.001648 5.50839 1.78170 8.10908 -0.003023 0.002577 -0.001648 13.36946 1.78170 1.21862 0.003023 0.002577 0.001648 20.33846 3.85440 8.57739 -0.020260 0.016646 -0.014548 18.27877 3.85440 0.64787 0.020260 0.016646 0.014548 8.40908 4.14066 0.69909 0.020260 -0.016646 0.014548 10.46877 4.14066 8.62861 -0.020260 -0.016646 -0.014548 20.78587 4.15410 3.89087 0.007495 -0.005442 0.001446 17.83136 4.15410 5.33438 -0.007495 -0.005442 -0.001446 7.96167 3.84095 5.38560 -0.007495 0.005442 -0.001446 10.91618 3.84095 3.94210 0.007495 0.005442 0.001446 20.61448 5.11843 6.10645 0.019089 0.002464 -0.022842 18.00275 5.11843 3.11881 -0.019089 0.002464 0.022842 8.13307 2.87662 3.17003 -0.019089 -0.002464 0.022842 10.74479 2.87662 6.15767 0.019089 -0.002464 -0.022842 20.75376 6.57880 4.14669 0.004035 -0.014977 -0.001054 17.86347 6.57880 5.07856 -0.004035 -0.014977 0.001054 7.99378 1.41626 5.12979 -0.004035 0.014977 0.001054 10.88407 1.41626 4.19792 0.004035 0.014977 -0.001054 20.29078 1.43874 8.84346 -0.014061 -0.025687 -0.008662 18.32645 1.43874 0.38179 0.014061 -0.025687 0.008662 8.45676 6.55632 0.43302 0.014061 0.025687 0.008662 10.42109 6.55632 8.89469 -0.014061 0.025687 -0.008662 21.13567 2.91654 1.37909 -0.007290 0.008110 0.021438 17.48156 2.91654 7.84616 0.007290 0.008110 -0.021438 7.61187 5.07852 7.89739 0.007290 -0.008110 -0.021438 11.26598 5.07852 1.43031 -0.007290 -0.008110 0.021438 22.68315 5.35270 4.86492 -0.019426 -0.008460 -0.001415 15.93408 5.35270 4.36033 0.019426 -0.008460 0.001415 6.06439 2.64235 4.41156 0.019426 0.008460 0.001415 12.81346 2.64235 4.91614 -0.019426 0.008460 -0.001415 3.39873 2.68077 0.11517 0.025337 -0.004887 0.002581 15.47912 2.68077 9.21254 -0.025337 -0.004887 -0.002581 25.34881 5.31429 9.16131 -0.025337 0.004887 -0.002581 13.26842 5.31429 0.06394 0.025337 0.004887 0.002581 0.70845 0.00000 1.95579 -0.053001 0.000000 0.009094 18.16940 0.00000 7.37191 0.053001 0.000000 -0.009094 9.97586 0.00000 6.62200 -0.008836 0.000000 0.012983 8.90199 0.00000 2.70571 0.008836 0.000000 -0.012983 3.60335 2.75046 6.07815 -0.022911 -0.004773 -0.019835 15.27450 2.75046 3.24956 0.022911 -0.004773 0.019835 25.14419 5.24460 3.19833 0.022911 0.004773 0.019835 13.47304 5.24460 6.02692 -0.022911 0.004773 -0.019835 20.26274 5.81506 1.51704 -0.004782 0.010208 -0.001821 18.35450 5.81506 7.70821 0.004782 0.010208 0.001821 8.48481 2.17999 7.75944 0.004782 -0.010208 0.001821 10.39305 2.17999 1.56826 -0.004782 -0.010208 -0.001821 19.74297 2.24838 6.13760 -0.002699 0.004333 -0.028497 18.87426 2.24838 3.08765 0.002699 0.004333 0.028497 9.00457 5.74668 3.13888 0.002699 -0.004333 0.028497 9.87328 5.74668 6.18883 -0.002699 -0.004333 -0.028497 3.59306 2.98144 3.17056 -0.006262 0.007355 -0.003854 15.28479 2.98144 6.15714 0.006262 0.007355 0.003854 25.15448 5.01361 6.10592 0.006262 -0.007355 0.003854 13.46275 5.01361 3.11934 -0.006262 -0.007355 -0.003854 12.23532 0.00000 7.90450 0.032633 0.000000 0.019394 6.64253 0.00000 1.42320 -0.032633 0.000000 -0.019394 1.67131 0.00000 2.15176 0.043407 0.000000 0.004525 17.20654 0.00000 7.17594 -0.043407 0.000000 -0.004525 0.25729 0.00000 2.81674 0.001920 0.000000 -0.013440 18.62056 0.00000 6.51096 -0.001920 0.000000 0.013440 10.89169 0.00000 7.02502 -0.016441 0.000000 -0.012684 7.98617 0.00000 2.30268 0.016441 0.000000 0.012684 9.37984 0.00000 7.39001 0.014730 0.000000 -0.014547 9.49801 0.00000 1.93769 -0.014730 0.000000 0.014547 4.23105 2.44449 6.80225 0.016791 -0.005646 0.019901 14.64680 2.44449 2.52546 -0.016791 -0.005646 -0.019901 24.51649 5.55057 2.47423 -0.016791 0.005646 -0.019901 14.10074 5.55057 6.75102 0.016791 0.005646 0.019901 3.08158 1.94246 5.83359 0.003214 0.004629 0.003212 15.79627 1.94246 3.49411 -0.003214 0.004629 -0.003212 25.66596 6.05260 3.44289 -0.003214 -0.004629 -0.003212 12.95127 6.05260 5.78237 0.003214 -0.004629 0.003212 21.14024 5.76201 1.06666 0.010561 -0.001467 -0.004532 17.47699 5.76201 8.15859 -0.010561 -0.001467 0.004532 7.60730 2.23305 8.20981 -0.010561 0.001467 0.004532 11.27055 2.23305 1.11789 0.010561 0.001467 -0.004532 20.47467 6.26580 2.37110 -0.009209 -0.003802 0.006070 18.14256 6.26580 6.85415 0.009209 -0.003802 -0.006070 8.27287 1.72925 6.90537 0.009209 0.003802 -0.006070 10.60498 1.72925 2.42233 -0.009209 0.003802 0.006070 20.34058 2.29902 5.36743 -0.002791 0.015128 -0.001735 18.27665 2.29902 3.85783 0.002791 0.015128 0.001735 8.40696 5.69603 3.90905 0.002791 -0.015128 0.001735 10.47089 5.69603 5.41865 -0.002791 -0.015128 -0.001735 20.18542 1.69138 6.81461 0.015412 -0.009137 0.003010 18.43181 1.69138 2.41064 -0.015412 -0.009137 -0.003010 8.56212 6.30368 2.46186 -0.015412 0.009137 -0.003010 10.31573 6.30368 6.86584 0.015412 0.009137 0.003010 3.67914 1.99884 3.09093 0.006033 -0.016331 0.003106 15.19871 1.99884 6.23677 -0.006033 -0.016331 -0.003106 25.06840 5.99622 6.18555 -0.006033 0.016331 -0.003106 13.54883 5.99622 3.03970 0.006033 0.016331 0.003106 22.49111 3.18515 2.59100 -0.003128 0.012508 -0.003965 16.12613 3.18515 6.63426 0.003128 0.012508 0.003965 6.25644 4.80991 6.68548 0.003128 -0.012508 0.003965 12.62142 4.80991 2.64222 -0.003128 -0.012508 -0.003965 13.18429 0.00000 7.60928 -0.016195 0.000000 -0.011221 5.69356 0.00000 1.71843 0.016195 0.000000 0.011221 12.21137 0.00000 8.88667 -0.003652 0.000000 -0.026258 6.66648 0.00000 0.44104 0.003652 0.000000 0.026258 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2155860932 eV energy without entropy= -689.2155860932 energy(sigma->0) = -689.21558609 d Force = 0.3373942E-03[-0.139E-03, 0.814E-03] d Energy = 0.4033949E-03-0.660E-04 d Force =-0.1885827E+01[-0.189E+01,-0.188E+01] d Ewald =-0.2376985E+01 0.491E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1486613E-02 (-0.2815542E-02) number of electron 559.9999943 magnetization augmentation part 35.1160942 magnetization free energy = -0.676503045929E+03 energy without entropy= -0.676503045929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3491758E-04 (-0.7111973E-04) number of electron 559.9999943 magnetization augmentation part 35.1136195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9820 0.9820 free energy = -0.676503080847E+03 energy without entropy= -0.676503080847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3767709E-05 (-0.2560694E-05) number of electron 559.9999943 magnetization augmentation part 35.1136195 magnetization free energy = -0.676503077079E+03 energy without entropy= -0.676503077079E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2626 2 -35.2626 3 -34.9029 4 -34.9029 5 -34.8103 6 -34.8103 7 -34.8103 8 -34.8103 9 -38.8950 10 -38.9473 11 -38.8383 12 -38.8383 13 -38.8246 14 -38.8246 15 -38.8246 16 -38.8246 17 -95.0182 18 -95.0182 19 -95.0182 20 -95.0182 21 -94.6870 22 -94.6870 23 -94.6870 24 -94.6870 25 -93.7561 26 -93.7561 27 -93.2176 28 -93.2176 29 -93.0878 30 -93.0877 31 -93.0878 32 -93.0877 33 -74.2713 34 -74.2713 35 -74.2713 36 -74.2713 37 -74.5434 38 -74.5434 39 -74.5434 40 -74.5434 41 -74.4897 42 -74.4897 43 -74.4897 44 -74.4897 45 -74.6982 46 -74.6982 47 -74.6982 48 -74.6982 49 -74.4060 50 -74.4060 51 -74.4060 52 -74.4060 53 -74.3591 54 -74.3591 55 -74.3591 56 -74.3591 57 -74.5986 58 -74.5986 59 -74.5986 60 -74.5986 61 -74.0231 62 -74.0231 63 -74.0231 64 -74.0231 65 -75.0260 66 -75.0260 67 -74.6686 68 -74.6686 69 -74.9372 70 -74.9372 71 -74.9372 72 -74.9372 73 -74.6944 74 -74.6944 75 -74.6944 76 -74.6944 77 -75.2581 78 -75.2580 79 -75.2581 80 -75.2580 81 -74.9414 82 -74.9413 83 -74.9414 84 -74.9413 85 -74.9173 86 -74.9173 87 -38.5383 88 -38.5383 89 -38.9422 90 -38.9422 91 -37.8064 92 -37.8064 93 -38.7498 94 -38.7498 95 -38.0736 96 -38.0737 97 -38.0736 98 -38.0737 99 -38.4041 100 -38.4042 101 -38.4041 102 -38.4042 103 -38.1030 104 -38.1031 105 -38.1030 106 -38.1031 107 -38.3092 108 -38.3092 109 -38.3092 110 -38.3092 111 -38.9461 112 -38.9461 113 -38.9461 114 -38.9461 115 -38.7656 116 -38.7656 117 -38.7656 118 -38.7656 119 -38.4359 120 -38.4359 121 -38.4359 122 -38.4359 123 -38.2448 124 -38.2447 125 -38.2448 126 -38.2447 127 -38.4112 128 -38.4112 129 -38.5492 130 -38.5492 E-fermi : -0.0419 XC(G=0): -8.6691 alpha+bet : -7.9195 Fermi energy: -0.0419117621 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9871 2.00000 2 -27.9871 2.00000 3 -27.6460 2.00000 4 -27.6459 2.00000 5 -27.5480 2.00000 6 -27.5479 2.00000 7 -27.5416 2.00000 8 -27.5415 2.00000 9 -23.4677 2.00000 10 -23.4581 2.00000 11 -23.3986 2.00000 12 -23.3953 2.00000 13 -23.1246 2.00000 14 -23.1191 2.00000 15 -23.0646 2.00000 16 -23.0598 2.00000 17 -20.0149 2.00000 18 -19.9818 2.00000 19 -19.9492 2.00000 20 -19.9107 2.00000 21 -19.7730 2.00000 22 -19.7492 2.00000 23 -19.7351 2.00000 24 -19.7348 2.00000 25 -19.6970 2.00000 26 -19.6706 2.00000 27 -19.6353 2.00000 28 -19.6333 2.00000 29 -19.5577 2.00000 30 -19.5520 2.00000 31 -19.5396 2.00000 32 -19.5344 2.00000 33 -19.5266 2.00000 34 -19.4993 2.00000 35 -19.4974 2.00000 36 -19.4872 2.00000 37 -19.3073 2.00000 38 -19.2746 2.00000 39 -19.2277 2.00000 40 -19.2276 2.00000 41 -19.2089 2.00000 42 -19.2000 2.00000 43 -19.1795 2.00000 44 -19.1785 2.00000 45 -19.1736 2.00000 46 -19.1696 2.00000 47 -19.1151 2.00000 48 -19.0988 2.00000 49 -19.0840 2.00000 50 -19.0500 2.00000 51 -18.9644 2.00000 52 -18.9291 2.00000 53 -18.9241 2.00000 54 -18.9203 2.00000 55 -18.8811 2.00000 56 -18.8660 2.00000 57 -18.8641 2.00000 58 -18.8624 2.00000 59 -18.8233 2.00000 60 -18.8037 2.00000 61 -18.7670 2.00000 62 -18.7440 2.00000 63 -13.4325 2.00000 64 -13.4310 2.00000 65 -12.8702 2.00000 66 -12.8645 2.00000 67 -12.8087 2.00000 68 -12.8055 2.00000 69 -12.7262 2.00000 70 -12.7238 2.00000 71 -11.5004 2.00000 72 -11.5002 2.00000 73 -11.4935 2.00000 74 -11.4911 2.00000 75 -11.4611 2.00000 76 -11.4611 2.00000 77 -11.1839 2.00000 78 -11.1791 2.00000 79 -11.1595 2.00000 80 -11.1542 2.00000 81 -11.1519 2.00000 82 -11.1488 2.00000 83 -11.1281 2.00000 84 -11.1232 2.00000 85 -11.0976 2.00000 86 -11.0936 2.00000 87 -11.0679 2.00000 88 -11.0640 2.00000 89 -11.0449 2.00000 90 -11.0405 2.00000 91 -11.0383 2.00000 92 -11.0382 2.00000 93 -11.0283 2.00000 94 -11.0264 2.00000 95 -9.4861 2.00000 96 -9.3089 2.00000 97 -9.2798 2.00000 98 -9.1031 2.00000 99 -9.0618 2.00000 100 -8.8208 2.00000 101 -8.8131 2.00000 102 -8.6644 2.00000 103 -8.0835 2.00000 104 -7.9261 2.00000 105 -7.8607 2.00000 106 -7.7034 2.00000 107 -7.6975 2.00000 108 -7.6648 2.00000 109 -7.6378 2.00000 110 -7.6020 2.00000 111 -7.5913 2.00000 112 -7.5221 2.00000 113 -7.4811 2.00000 114 -7.4583 2.00000 115 -7.4363 2.00000 116 -7.4329 2.00000 117 -7.4038 2.00000 118 -7.3418 2.00000 119 -7.3299 2.00000 120 -7.2997 2.00000 121 -7.2517 2.00000 122 -7.1821 2.00000 123 -7.1714 2.00000 124 -7.0613 2.00000 125 -7.0270 2.00000 126 -6.9658 2.00000 127 -6.9588 2.00000 128 -6.8567 2.00000 129 -6.7898 2.00000 130 -6.7429 2.00000 131 -6.6511 2.00000 132 -6.6489 2.00000 133 -6.6355 2.00000 134 -6.5948 2.00000 135 -6.5654 2.00000 136 -6.5222 2.00000 137 -6.3762 2.00000 138 -6.3696 2.00000 139 -6.3410 2.00000 140 -6.2411 2.00000 141 -6.2160 2.00000 142 -6.2019 2.00000 143 -6.0939 2.00000 144 -6.0840 2.00000 145 -5.9405 2.00000 146 -5.9397 2.00000 147 -5.7495 2.00000 148 -5.7070 2.00000 149 -5.3531 2.00000 150 -5.3174 2.00000 151 -5.1720 2.00000 152 -5.1467 2.00000 153 -4.9480 2.00000 154 -4.8669 2.00000 155 -4.8641 2.00000 156 -4.8565 2.00000 157 -4.7822 2.00000 158 -4.6869 2.00000 159 -4.6288 2.00000 160 -4.5948 2.00000 161 -4.5844 2.00000 162 -4.5282 2.00000 163 -4.4465 2.00000 164 -4.4289 2.00000 165 -4.3369 2.00000 166 -4.3029 2.00000 167 -4.1404 2.00000 168 -4.1264 2.00000 169 -3.8219 2.00000 170 -3.7507 2.00000 171 -3.7378 2.00000 172 -3.7029 2.00000 173 -3.6509 2.00000 174 -3.6094 2.00000 175 -3.5369 2.00000 176 -3.5003 2.00000 177 -3.4733 2.00000 178 -3.4517 2.00000 179 -3.4221 2.00000 180 -3.3597 2.00000 181 -3.2784 2.00000 182 -3.2644 2.00000 183 -3.2480 2.00000 184 -3.2347 2.00000 185 -3.2084 2.00000 186 -3.1896 2.00000 187 -3.1832 2.00000 188 -3.1434 2.00000 189 -3.1352 2.00000 190 -3.1027 2.00000 191 -3.0684 2.00000 192 -2.9980 2.00000 193 -2.9823 2.00000 194 -2.9750 2.00000 195 -2.9125 2.00000 196 -2.8652 2.00000 197 -2.8341 2.00000 198 -2.8333 2.00000 199 -2.8224 2.00000 200 -2.7571 2.00000 201 -2.7467 2.00000 202 -2.6868 2.00000 203 -2.5849 2.00000 204 -2.5738 2.00000 205 -2.5609 2.00000 206 -2.5307 2.00000 207 -2.5256 2.00000 208 -2.5027 2.00000 209 -2.4056 2.00000 210 -2.3850 2.00000 211 -2.3276 2.00000 212 -2.2910 2.00000 213 -2.2736 2.00000 214 -2.2449 2.00000 215 -2.2294 2.00000 216 -2.2235 2.00000 217 -2.1587 2.00000 218 -2.1231 2.00000 219 -2.0829 2.00000 220 -2.0088 2.00000 221 -1.9617 2.00000 222 -1.9502 2.00000 223 -1.9034 2.00000 224 -1.7748 2.00000 225 -1.7745 2.00000 226 -1.7511 2.00000 227 -1.7402 2.00000 228 -1.7027 2.00000 229 -1.5905 2.00000 230 -1.5791 2.00000 231 -1.5503 2.00000 232 -1.5409 2.00000 233 -1.5054 2.00000 234 -1.4932 2.00000 235 -1.4116 2.00000 236 -1.3886 2.00000 237 -1.3327 2.00000 238 -1.2754 2.00000 239 -1.2556 2.00000 240 -1.2330 2.00000 241 -1.2132 2.00000 242 -1.1955 2.00000 243 -1.1933 2.00000 244 -1.1882 2.00000 245 -1.1438 2.00000 246 -1.0963 2.00000 247 -1.0920 2.00000 248 -1.0657 2.00000 249 -1.0587 2.00000 250 -1.0465 2.00000 251 -1.0409 2.00000 252 -0.9737 2.00000 253 -0.9709 2.00000 254 -0.9594 2.00000 255 -0.9494 2.00000 256 -0.9204 2.00000 257 -0.9094 2.00000 258 -0.8830 2.00000 259 -0.8812 2.00000 260 -0.8683 2.00000 261 -0.8531 2.00000 262 -0.8500 2.00000 263 -0.8340 2.00000 264 -0.8232 2.00000 265 -0.8122 2.00000 266 -0.8093 2.00000 267 -0.7425 2.00000 268 -0.7340 2.00000 269 -0.7103 2.00000 270 -0.7093 2.00000 271 -0.6656 2.00000 272 -0.6491 2.00000 273 -0.6453 2.00000 274 -0.6437 2.00000 275 -0.5712 2.00000 276 -0.5529 2.00000 277 -0.5422 2.00000 278 -0.5405 2.00000 279 -0.3586 2.00000 280 -0.3450 2.00000 281 4.6560 0.00000 282 5.7849 0.00000 283 6.0073 0.00000 284 6.2898 0.00000 285 6.4095 0.00000 286 6.5967 0.00000 287 6.6323 0.00000 288 6.7235 0.00000 289 6.8757 0.00000 290 6.9296 0.00000 291 7.0773 0.00000 292 7.1444 0.00000 293 7.1447 0.00000 294 7.2217 0.00000 295 7.3163 0.00000 296 7.3261 0.00000 297 7.3748 0.00000 298 7.4260 0.00000 299 7.6113 0.00000 300 7.6579 0.00000 301 7.6685 0.00000 302 7.6980 0.00000 303 7.7800 0.00000 304 7.7814 0.00000 305 7.7817 0.00000 306 7.8135 0.00000 307 7.8311 0.00000 308 7.9108 0.00000 309 7.9389 0.00000 310 8.0017 0.00000 311 8.0147 0.00000 312 8.0292 0.00000 313 8.0443 0.00000 314 8.0923 0.00000 315 8.1415 0.00000 316 8.1555 0.00000 317 8.1557 0.00000 318 8.1773 0.00000 319 8.2153 0.00000 320 8.2723 0.00000 321 8.2760 0.00000 322 8.2808 0.00000 323 8.3375 0.00000 324 8.4303 0.00000 325 8.4321 0.00000 326 8.4368 0.00000 327 8.4767 0.00000 328 8.4998 0.00000 329 8.5282 0.00000 330 8.6131 0.00000 331 8.6641 0.00000 332 8.6805 0.00000 333 8.6854 0.00000 334 8.6947 0.00000 335 8.7406 0.00000 336 8.7694 0.00000 337 8.8006 0.00000 338 8.8009 0.00000 339 8.9273 0.00000 340 8.9329 0.00000 341 8.9373 0.00000 342 8.9645 0.00000 343 8.9923 0.00000 344 9.0124 0.00000 345 9.0466 0.00000 346 9.0521 0.00000 347 9.1239 0.00000 348 9.1659 0.00000 349 9.1801 0.00000 350 9.2099 0.00000 351 9.2311 0.00000 352 9.2605 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9871 2.00000 2 -27.9871 2.00000 3 -27.6459 2.00000 4 -27.6459 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5415 2.00000 8 -27.5415 2.00000 9 -23.4669 2.00000 10 -23.4590 2.00000 11 -23.3994 2.00000 12 -23.3945 2.00000 13 -23.1251 2.00000 14 -23.1185 2.00000 15 -23.0640 2.00000 16 -23.0604 2.00000 17 -20.0147 2.00000 18 -19.9821 2.00000 19 -19.9488 2.00000 20 -19.9115 2.00000 21 -19.7697 2.00000 22 -19.7484 2.00000 23 -19.7385 2.00000 24 -19.7351 2.00000 25 -19.6972 2.00000 26 -19.6693 2.00000 27 -19.6359 2.00000 28 -19.6352 2.00000 29 -19.5558 2.00000 30 -19.5535 2.00000 31 -19.5440 2.00000 32 -19.5307 2.00000 33 -19.5250 2.00000 34 -19.5020 2.00000 35 -19.4918 2.00000 36 -19.4902 2.00000 37 -19.3044 2.00000 38 -19.2774 2.00000 39 -19.2324 2.00000 40 -19.2224 2.00000 41 -19.2116 2.00000 42 -19.2010 2.00000 43 -19.1836 2.00000 44 -19.1768 2.00000 45 -19.1711 2.00000 46 -19.1684 2.00000 47 -19.1094 2.00000 48 -19.1041 2.00000 49 -19.0771 2.00000 50 -19.0556 2.00000 51 -18.9640 2.00000 52 -18.9292 2.00000 53 -18.9249 2.00000 54 -18.9204 2.00000 55 -18.8817 2.00000 56 -18.8651 2.00000 57 -18.8637 2.00000 58 -18.8623 2.00000 59 -18.8232 2.00000 60 -18.8037 2.00000 61 -18.7671 2.00000 62 -18.7441 2.00000 63 -13.4318 2.00000 64 -13.4317 2.00000 65 -12.8677 2.00000 66 -12.8671 2.00000 67 -12.8074 2.00000 68 -12.8068 2.00000 69 -12.7250 2.00000 70 -12.7245 2.00000 71 -11.5006 2.00000 72 -11.5002 2.00000 73 -11.4927 2.00000 74 -11.4918 2.00000 75 -11.4612 2.00000 76 -11.4610 2.00000 77 -11.1818 2.00000 78 -11.1816 2.00000 79 -11.1592 2.00000 80 -11.1590 2.00000 81 -11.1475 2.00000 82 -11.1474 2.00000 83 -11.1268 2.00000 84 -11.1265 2.00000 85 -11.0952 2.00000 86 -11.0952 2.00000 87 -11.0659 2.00000 88 -11.0658 2.00000 89 -11.0431 2.00000 90 -11.0427 2.00000 91 -11.0385 2.00000 92 -11.0383 2.00000 93 -11.0273 2.00000 94 -11.0272 2.00000 95 -9.4773 2.00000 96 -9.3305 2.00000 97 -9.2664 2.00000 98 -9.1335 2.00000 99 -9.0068 2.00000 100 -8.8725 2.00000 101 -8.7851 2.00000 102 -8.6677 2.00000 103 -8.0705 2.00000 104 -7.9507 2.00000 105 -7.8626 2.00000 106 -7.7020 2.00000 107 -7.6839 2.00000 108 -7.6624 2.00000 109 -7.6308 2.00000 110 -7.6246 2.00000 111 -7.5604 2.00000 112 -7.5466 2.00000 113 -7.4787 2.00000 114 -7.4405 2.00000 115 -7.4296 2.00000 116 -7.4287 2.00000 117 -7.3797 2.00000 118 -7.3727 2.00000 119 -7.3199 2.00000 120 -7.3100 2.00000 121 -7.2399 2.00000 122 -7.1873 2.00000 123 -7.1537 2.00000 124 -7.0833 2.00000 125 -7.0161 2.00000 126 -6.9958 2.00000 127 -6.9671 2.00000 128 -6.9250 2.00000 129 -6.7416 2.00000 130 -6.7148 2.00000 131 -6.6818 2.00000 132 -6.6467 2.00000 133 -6.6099 2.00000 134 -6.5723 2.00000 135 -6.5571 2.00000 136 -6.5210 2.00000 137 -6.4227 2.00000 138 -6.3512 2.00000 139 -6.3420 2.00000 140 -6.2348 2.00000 141 -6.2267 2.00000 142 -6.2027 2.00000 143 -6.0886 2.00000 144 -6.0864 2.00000 145 -5.9477 2.00000 146 -5.9305 2.00000 147 -5.7399 2.00000 148 -5.7167 2.00000 149 -5.3430 2.00000 150 -5.3245 2.00000 151 -5.1936 2.00000 152 -5.1426 2.00000 153 -4.9179 2.00000 154 -4.9022 2.00000 155 -4.8575 2.00000 156 -4.8008 2.00000 157 -4.7727 2.00000 158 -4.7325 2.00000 159 -4.6104 2.00000 160 -4.5934 2.00000 161 -4.5710 2.00000 162 -4.5521 2.00000 163 -4.4423 2.00000 164 -4.4319 2.00000 165 -4.3297 2.00000 166 -4.3277 2.00000 167 -4.1492 2.00000 168 -4.1215 2.00000 169 -3.8323 2.00000 170 -3.7656 2.00000 171 -3.7172 2.00000 172 -3.6996 2.00000 173 -3.6423 2.00000 174 -3.6130 2.00000 175 -3.5591 2.00000 176 -3.5172 2.00000 177 -3.4662 2.00000 178 -3.4561 2.00000 179 -3.4088 2.00000 180 -3.3818 2.00000 181 -3.2710 2.00000 182 -3.2544 2.00000 183 -3.2337 2.00000 184 -3.2276 2.00000 185 -3.1907 2.00000 186 -3.1778 2.00000 187 -3.1732 2.00000 188 -3.1698 2.00000 189 -3.1327 2.00000 190 -3.1040 2.00000 191 -3.0715 2.00000 192 -2.9915 2.00000 193 -2.9847 2.00000 194 -2.9551 2.00000 195 -2.9262 2.00000 196 -2.8939 2.00000 197 -2.8747 2.00000 198 -2.8294 2.00000 199 -2.7994 2.00000 200 -2.7385 2.00000 201 -2.7129 2.00000 202 -2.7023 2.00000 203 -2.5779 2.00000 204 -2.5659 2.00000 205 -2.5519 2.00000 206 -2.5380 2.00000 207 -2.5246 2.00000 208 -2.5085 2.00000 209 -2.4168 2.00000 210 -2.3808 2.00000 211 -2.3123 2.00000 212 -2.3102 2.00000 213 -2.2596 2.00000 214 -2.2514 2.00000 215 -2.2182 2.00000 216 -2.2094 2.00000 217 -2.1674 2.00000 218 -2.1305 2.00000 219 -2.1142 2.00000 220 -1.9955 2.00000 221 -1.9723 2.00000 222 -1.9435 2.00000 223 -1.8934 2.00000 224 -1.7844 2.00000 225 -1.7812 2.00000 226 -1.7488 2.00000 227 -1.7301 2.00000 228 -1.7191 2.00000 229 -1.5858 2.00000 230 -1.5834 2.00000 231 -1.5379 2.00000 232 -1.5331 2.00000 233 -1.5169 2.00000 234 -1.4630 2.00000 235 -1.4107 2.00000 236 -1.4034 2.00000 237 -1.3329 2.00000 238 -1.2720 2.00000 239 -1.2708 2.00000 240 -1.2245 2.00000 241 -1.2221 2.00000 242 -1.1962 2.00000 243 -1.1865 2.00000 244 -1.1702 2.00000 245 -1.1383 2.00000 246 -1.1147 2.00000 247 -1.0984 2.00000 248 -1.0896 2.00000 249 -1.0536 2.00000 250 -1.0266 2.00000 251 -1.0193 2.00000 252 -1.0104 2.00000 253 -0.9829 2.00000 254 -0.9627 2.00000 255 -0.9349 2.00000 256 -0.9247 2.00000 257 -0.9220 2.00000 258 -0.8942 2.00000 259 -0.8897 2.00000 260 -0.8645 2.00000 261 -0.8596 2.00000 262 -0.8235 2.00000 263 -0.8183 2.00000 264 -0.8003 2.00000 265 -0.7927 2.00000 266 -0.7778 2.00000 267 -0.7710 2.00000 268 -0.7444 2.00000 269 -0.7217 2.00000 270 -0.7201 2.00000 271 -0.6825 2.00000 272 -0.6550 2.00000 273 -0.6530 2.00000 274 -0.6347 2.00000 275 -0.5745 2.00000 276 -0.5635 2.00000 277 -0.5610 2.00000 278 -0.4867 2.00000 279 -0.3671 2.00000 280 -0.3562 2.00000 281 5.0026 0.00000 282 5.1846 0.00000 283 6.1053 0.00000 284 6.1924 0.00000 285 6.4224 0.00000 286 6.6102 0.00000 287 6.6504 0.00000 288 6.7850 0.00000 289 6.9266 0.00000 290 7.0342 0.00000 291 7.1108 0.00000 292 7.2028 0.00000 293 7.2824 0.00000 294 7.3003 0.00000 295 7.3205 0.00000 296 7.3662 0.00000 297 7.3892 0.00000 298 7.5004 0.00000 299 7.5639 0.00000 300 7.5658 0.00000 301 7.6346 0.00000 302 7.6354 0.00000 303 7.7186 0.00000 304 7.7707 0.00000 305 7.7799 0.00000 306 7.8037 0.00000 307 7.8849 0.00000 308 7.9148 0.00000 309 7.9164 0.00000 310 7.9592 0.00000 311 7.9641 0.00000 312 8.0068 0.00000 313 8.0418 0.00000 314 8.0519 0.00000 315 8.0882 0.00000 316 8.1011 0.00000 317 8.1482 0.00000 318 8.2000 0.00000 319 8.2192 0.00000 320 8.2532 0.00000 321 8.3098 0.00000 322 8.3241 0.00000 323 8.3596 0.00000 324 8.4001 0.00000 325 8.4467 0.00000 326 8.4609 0.00000 327 8.4883 0.00000 328 8.4963 0.00000 329 8.5322 0.00000 330 8.5424 0.00000 331 8.5799 0.00000 332 8.6440 0.00000 333 8.6539 0.00000 334 8.7167 0.00000 335 8.7313 0.00000 336 8.7990 0.00000 337 8.8045 0.00000 338 8.8500 0.00000 339 8.8680 0.00000 340 8.9437 0.00000 341 8.9491 0.00000 342 8.9853 0.00000 343 8.9888 0.00000 344 9.0198 0.00000 345 9.0289 0.00000 346 9.0419 0.00000 347 9.1405 0.00000 348 9.1824 0.00000 349 9.1999 0.00000 350 9.2101 0.00000 351 9.2272 0.00000 352 9.2618 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9871 2.00000 2 -27.9871 2.00000 3 -27.6459 2.00000 4 -27.6459 2.00000 5 -27.5480 2.00000 6 -27.5479 2.00000 7 -27.5416 2.00000 8 -27.5415 2.00000 9 -23.4662 2.00000 10 -23.4598 2.00000 11 -23.4003 2.00000 12 -23.3937 2.00000 13 -23.1257 2.00000 14 -23.1180 2.00000 15 -23.0635 2.00000 16 -23.0610 2.00000 17 -20.0153 2.00000 18 -19.9815 2.00000 19 -19.9490 2.00000 20 -19.9112 2.00000 21 -19.7663 2.00000 22 -19.7485 2.00000 23 -19.7400 2.00000 24 -19.7373 2.00000 25 -19.6977 2.00000 26 -19.6679 2.00000 27 -19.6379 2.00000 28 -19.6357 2.00000 29 -19.5547 2.00000 30 -19.5527 2.00000 31 -19.5490 2.00000 32 -19.5271 2.00000 33 -19.5232 2.00000 34 -19.5048 2.00000 35 -19.4919 2.00000 36 -19.4888 2.00000 37 -19.3004 2.00000 38 -19.2799 2.00000 39 -19.2384 2.00000 40 -19.2170 2.00000 41 -19.2146 2.00000 42 -19.2020 2.00000 43 -19.1863 2.00000 44 -19.1741 2.00000 45 -19.1694 2.00000 46 -19.1694 2.00000 47 -19.1082 2.00000 48 -19.1009 2.00000 49 -19.0727 2.00000 50 -19.0625 2.00000 51 -18.9644 2.00000 52 -18.9284 2.00000 53 -18.9251 2.00000 54 -18.9213 2.00000 55 -18.8822 2.00000 56 -18.8644 2.00000 57 -18.8634 2.00000 58 -18.8623 2.00000 59 -18.8232 2.00000 60 -18.8037 2.00000 61 -18.7673 2.00000 62 -18.7442 2.00000 63 -13.4325 2.00000 64 -13.4310 2.00000 65 -12.8699 2.00000 66 -12.8650 2.00000 67 -12.8080 2.00000 68 -12.8058 2.00000 69 -12.7265 2.00000 70 -12.7231 2.00000 71 -11.5010 2.00000 72 -11.5000 2.00000 73 -11.4926 2.00000 74 -11.4920 2.00000 75 -11.4612 2.00000 76 -11.4609 2.00000 77 -11.1836 2.00000 78 -11.1793 2.00000 79 -11.1590 2.00000 80 -11.1551 2.00000 81 -11.1527 2.00000 82 -11.1482 2.00000 83 -11.1289 2.00000 84 -11.1226 2.00000 85 -11.0972 2.00000 86 -11.0947 2.00000 87 -11.0681 2.00000 88 -11.0636 2.00000 89 -11.0454 2.00000 90 -11.0399 2.00000 91 -11.0390 2.00000 92 -11.0377 2.00000 93 -11.0283 2.00000 94 -11.0265 2.00000 95 -9.4861 2.00000 96 -9.3027 2.00000 97 -9.2704 2.00000 98 -9.1194 2.00000 99 -9.0342 2.00000 100 -8.8589 2.00000 101 -8.8482 2.00000 102 -8.6133 2.00000 103 -8.0752 2.00000 104 -7.9403 2.00000 105 -7.8679 2.00000 106 -7.7153 2.00000 107 -7.6981 2.00000 108 -7.6591 2.00000 109 -7.6318 2.00000 110 -7.6126 2.00000 111 -7.6030 2.00000 112 -7.4895 2.00000 113 -7.4578 2.00000 114 -7.4541 2.00000 115 -7.4391 2.00000 116 -7.4190 2.00000 117 -7.3938 2.00000 118 -7.3516 2.00000 119 -7.3129 2.00000 120 -7.2985 2.00000 121 -7.2384 2.00000 122 -7.2178 2.00000 123 -7.1938 2.00000 124 -7.0845 2.00000 125 -7.0194 2.00000 126 -6.9680 2.00000 127 -6.9560 2.00000 128 -6.8850 2.00000 129 -6.8188 2.00000 130 -6.7502 2.00000 131 -6.6396 2.00000 132 -6.6289 2.00000 133 -6.6097 2.00000 134 -6.5644 2.00000 135 -6.5379 2.00000 136 -6.5348 2.00000 137 -6.4225 2.00000 138 -6.3631 2.00000 139 -6.3490 2.00000 140 -6.2308 2.00000 141 -6.2246 2.00000 142 -6.1956 2.00000 143 -6.0981 2.00000 144 -6.0802 2.00000 145 -5.9580 2.00000 146 -5.9179 2.00000 147 -5.7306 2.00000 148 -5.7265 2.00000 149 -5.3735 2.00000 150 -5.2761 2.00000 151 -5.2146 2.00000 152 -5.1393 2.00000 153 -4.9447 2.00000 154 -4.9035 2.00000 155 -4.8163 2.00000 156 -4.7965 2.00000 157 -4.7903 2.00000 158 -4.6872 2.00000 159 -4.6632 2.00000 160 -4.5816 2.00000 161 -4.5562 2.00000 162 -4.5465 2.00000 163 -4.5111 2.00000 164 -4.3745 2.00000 165 -4.3437 2.00000 166 -4.3338 2.00000 167 -4.1544 2.00000 168 -4.1164 2.00000 169 -3.8474 2.00000 170 -3.7411 2.00000 171 -3.7382 2.00000 172 -3.6936 2.00000 173 -3.6424 2.00000 174 -3.6337 2.00000 175 -3.5188 2.00000 176 -3.5069 2.00000 177 -3.4985 2.00000 178 -3.4221 2.00000 179 -3.4086 2.00000 180 -3.4052 2.00000 181 -3.2945 2.00000 182 -3.2719 2.00000 183 -3.2356 2.00000 184 -3.2187 2.00000 185 -3.1971 2.00000 186 -3.1776 2.00000 187 -3.1656 2.00000 188 -3.1579 2.00000 189 -3.1045 2.00000 190 -3.1010 2.00000 191 -3.0794 2.00000 192 -3.0168 2.00000 193 -3.0005 2.00000 194 -2.9407 2.00000 195 -2.9149 2.00000 196 -2.8854 2.00000 197 -2.8628 2.00000 198 -2.8159 2.00000 199 -2.7913 2.00000 200 -2.7336 2.00000 201 -2.7318 2.00000 202 -2.6797 2.00000 203 -2.5854 2.00000 204 -2.5751 2.00000 205 -2.5590 2.00000 206 -2.5449 2.00000 207 -2.5283 2.00000 208 -2.4908 2.00000 209 -2.4285 2.00000 210 -2.3793 2.00000 211 -2.3322 2.00000 212 -2.2748 2.00000 213 -2.2696 2.00000 214 -2.2591 2.00000 215 -2.2073 2.00000 216 -2.2040 2.00000 217 -2.1995 2.00000 218 -2.1066 2.00000 219 -2.0742 2.00000 220 -2.0230 2.00000 221 -1.9573 2.00000 222 -1.9533 2.00000 223 -1.9066 2.00000 224 -1.7959 2.00000 225 -1.7719 2.00000 226 -1.7691 2.00000 227 -1.7477 2.00000 228 -1.7053 2.00000 229 -1.5915 2.00000 230 -1.5682 2.00000 231 -1.5411 2.00000 232 -1.5228 2.00000 233 -1.5216 2.00000 234 -1.4575 2.00000 235 -1.4085 2.00000 236 -1.3981 2.00000 237 -1.3452 2.00000 238 -1.2702 2.00000 239 -1.2607 2.00000 240 -1.2575 2.00000 241 -1.2333 2.00000 242 -1.1991 2.00000 243 -1.1784 2.00000 244 -1.1747 2.00000 245 -1.1357 2.00000 246 -1.1193 2.00000 247 -1.0771 2.00000 248 -1.0721 2.00000 249 -1.0613 2.00000 250 -1.0423 2.00000 251 -1.0167 2.00000 252 -1.0019 2.00000 253 -0.9613 2.00000 254 -0.9561 2.00000 255 -0.9560 2.00000 256 -0.9100 2.00000 257 -0.9077 2.00000 258 -0.8927 2.00000 259 -0.8911 2.00000 260 -0.8882 2.00000 261 -0.8752 2.00000 262 -0.8397 2.00000 263 -0.8339 2.00000 264 -0.8074 2.00000 265 -0.7835 2.00000 266 -0.7740 2.00000 267 -0.7716 2.00000 268 -0.7176 2.00000 269 -0.7169 2.00000 270 -0.6992 2.00000 271 -0.6794 2.00000 272 -0.6792 2.00000 273 -0.6538 2.00000 274 -0.6354 2.00000 275 -0.5854 2.00000 276 -0.5626 2.00000 277 -0.5617 2.00000 278 -0.4922 2.00000 279 -0.3637 2.00000 280 -0.3484 2.00000 281 5.1824 0.00000 282 5.4020 0.00000 283 5.4531 0.00000 284 5.9843 0.00000 285 6.5531 0.00000 286 6.6611 0.00000 287 6.8763 0.00000 288 6.9411 0.00000 289 6.9559 0.00000 290 7.1025 0.00000 291 7.1172 0.00000 292 7.1454 0.00000 293 7.2803 0.00000 294 7.3563 0.00000 295 7.3745 0.00000 296 7.3799 0.00000 297 7.4063 0.00000 298 7.4507 0.00000 299 7.4516 0.00000 300 7.5443 0.00000 301 7.5810 0.00000 302 7.7398 0.00000 303 7.7424 0.00000 304 7.7666 0.00000 305 7.7955 0.00000 306 7.8401 0.00000 307 7.8473 0.00000 308 7.9114 0.00000 309 7.9196 0.00000 310 7.9497 0.00000 311 7.9784 0.00000 312 7.9901 0.00000 313 8.0356 0.00000 314 8.0549 0.00000 315 8.0766 0.00000 316 8.0879 0.00000 317 8.1449 0.00000 318 8.1462 0.00000 319 8.1846 0.00000 320 8.2496 0.00000 321 8.2502 0.00000 322 8.2642 0.00000 323 8.4076 0.00000 324 8.4142 0.00000 325 8.4370 0.00000 326 8.4576 0.00000 327 8.4925 0.00000 328 8.5068 0.00000 329 8.5744 0.00000 330 8.5842 0.00000 331 8.6312 0.00000 332 8.6958 0.00000 333 8.6986 0.00000 334 8.7420 0.00000 335 8.7497 0.00000 336 8.7804 0.00000 337 8.7939 0.00000 338 8.8102 0.00000 339 8.8229 0.00000 340 8.8462 0.00000 341 8.9064 0.00000 342 8.9065 0.00000 343 8.9265 0.00000 344 9.0377 0.00000 345 9.0570 0.00000 346 9.0586 0.00000 347 9.0616 0.00000 348 9.1001 0.00000 349 9.1375 0.00000 350 9.2108 0.00000 351 9.2419 0.00000 352 9.2473 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9871 2.00000 2 -27.9871 2.00000 3 -27.6459 2.00000 4 -27.6459 2.00000 5 -27.5479 2.00000 6 -27.5479 2.00000 7 -27.5416 2.00000 8 -27.5415 2.00000 9 -23.4674 2.00000 10 -23.4578 2.00000 11 -23.3984 2.00000 12 -23.3952 2.00000 13 -23.1249 2.00000 14 -23.1194 2.00000 15 -23.0647 2.00000 16 -23.0599 2.00000 17 -20.0227 2.00000 18 -19.9915 2.00000 19 -19.9423 2.00000 20 -19.9009 2.00000 21 -19.7668 2.00000 22 -19.7572 2.00000 23 -19.7329 2.00000 24 -19.7318 2.00000 25 -19.6901 2.00000 26 -19.6761 2.00000 27 -19.6353 2.00000 28 -19.6324 2.00000 29 -19.5576 2.00000 30 -19.5513 2.00000 31 -19.5501 2.00000 32 -19.5475 2.00000 33 -19.5219 2.00000 34 -19.4963 2.00000 35 -19.4896 2.00000 36 -19.4799 2.00000 37 -19.3033 2.00000 38 -19.2734 2.00000 39 -19.2276 2.00000 40 -19.2276 2.00000 41 -19.2087 2.00000 42 -19.1995 2.00000 43 -19.1817 2.00000 44 -19.1811 2.00000 45 -19.1725 2.00000 46 -19.1577 2.00000 47 -19.1104 2.00000 48 -19.0998 2.00000 49 -19.0921 2.00000 50 -19.0549 2.00000 51 -18.9631 2.00000 52 -18.9317 2.00000 53 -18.9254 2.00000 54 -18.9229 2.00000 55 -18.8813 2.00000 56 -18.8668 2.00000 57 -18.8660 2.00000 58 -18.8639 2.00000 59 -18.8226 2.00000 60 -18.8027 2.00000 61 -18.7669 2.00000 62 -18.7441 2.00000 63 -13.4349 2.00000 64 -13.4344 2.00000 65 -12.8722 2.00000 66 -12.8669 2.00000 67 -12.7987 2.00000 68 -12.7976 2.00000 69 -12.7267 2.00000 70 -12.7224 2.00000 71 -11.5014 2.00000 72 -11.5008 2.00000 73 -11.4935 2.00000 74 -11.4916 2.00000 75 -11.4646 2.00000 76 -11.4640 2.00000 77 -11.1841 2.00000 78 -11.1794 2.00000 79 -11.1600 2.00000 80 -11.1545 2.00000 81 -11.1516 2.00000 82 -11.1487 2.00000 83 -11.1298 2.00000 84 -11.1239 2.00000 85 -11.0974 2.00000 86 -11.0935 2.00000 87 -11.0680 2.00000 88 -11.0636 2.00000 89 -11.0440 2.00000 90 -11.0407 2.00000 91 -11.0398 2.00000 92 -11.0383 2.00000 93 -11.0286 2.00000 94 -11.0259 2.00000 95 -9.4476 2.00000 96 -9.2554 2.00000 97 -9.2379 2.00000 98 -9.0910 2.00000 99 -9.0532 2.00000 100 -8.8883 2.00000 101 -8.8834 2.00000 102 -8.7241 2.00000 103 -8.0471 2.00000 104 -7.9762 2.00000 105 -7.9201 2.00000 106 -7.6941 2.00000 107 -7.6892 2.00000 108 -7.6838 2.00000 109 -7.6373 2.00000 110 -7.5964 2.00000 111 -7.5928 2.00000 112 -7.5054 2.00000 113 -7.4927 2.00000 114 -7.4532 2.00000 115 -7.4403 2.00000 116 -7.4199 2.00000 117 -7.3972 2.00000 118 -7.3362 2.00000 119 -7.3082 2.00000 120 -7.2854 2.00000 121 -7.2838 2.00000 122 -7.1867 2.00000 123 -7.1438 2.00000 124 -7.0852 2.00000 125 -7.0332 2.00000 126 -6.9290 2.00000 127 -6.9099 2.00000 128 -6.8989 2.00000 129 -6.7478 2.00000 130 -6.7254 2.00000 131 -6.6837 2.00000 132 -6.6488 2.00000 133 -6.5879 2.00000 134 -6.5833 2.00000 135 -6.5556 2.00000 136 -6.5124 2.00000 137 -6.3977 2.00000 138 -6.3439 2.00000 139 -6.2869 2.00000 140 -6.2770 2.00000 141 -6.2658 2.00000 142 -6.1596 2.00000 143 -6.1332 2.00000 144 -6.1311 2.00000 145 -5.9488 2.00000 146 -5.9291 2.00000 147 -5.7453 2.00000 148 -5.7037 2.00000 149 -5.3589 2.00000 150 -5.2885 2.00000 151 -5.1487 2.00000 152 -5.1288 2.00000 153 -4.9825 2.00000 154 -4.8864 2.00000 155 -4.8346 2.00000 156 -4.8264 2.00000 157 -4.8046 2.00000 158 -4.6712 2.00000 159 -4.6521 2.00000 160 -4.6129 2.00000 161 -4.5833 2.00000 162 -4.5628 2.00000 163 -4.4697 2.00000 164 -4.3688 2.00000 165 -4.3133 2.00000 166 -4.2757 2.00000 167 -4.2317 2.00000 168 -4.2045 2.00000 169 -3.8135 2.00000 170 -3.8027 2.00000 171 -3.7715 2.00000 172 -3.6578 2.00000 173 -3.6062 2.00000 174 -3.5739 2.00000 175 -3.5041 2.00000 176 -3.4577 2.00000 177 -3.4072 2.00000 178 -3.3612 2.00000 179 -3.3573 2.00000 180 -3.3126 2.00000 181 -3.3047 2.00000 182 -3.2668 2.00000 183 -3.2120 2.00000 184 -3.2062 2.00000 185 -3.1922 2.00000 186 -3.1843 2.00000 187 -3.1503 2.00000 188 -3.1495 2.00000 189 -3.1285 2.00000 190 -3.1130 2.00000 191 -3.0745 2.00000 192 -3.0500 2.00000 193 -3.0425 2.00000 194 -2.9761 2.00000 195 -2.9467 2.00000 196 -2.9191 2.00000 197 -2.8961 2.00000 198 -2.8705 2.00000 199 -2.8083 2.00000 200 -2.7764 2.00000 201 -2.7419 2.00000 202 -2.6657 2.00000 203 -2.6323 2.00000 204 -2.6143 2.00000 205 -2.6125 2.00000 206 -2.6025 2.00000 207 -2.5369 2.00000 208 -2.5222 2.00000 209 -2.4011 2.00000 210 -2.3876 2.00000 211 -2.3288 2.00000 212 -2.3107 2.00000 213 -2.2466 2.00000 214 -2.2425 2.00000 215 -2.2058 2.00000 216 -2.1861 2.00000 217 -2.1483 2.00000 218 -2.0283 2.00000 219 -2.0145 2.00000 220 -2.0061 2.00000 221 -1.9612 2.00000 222 -1.9438 2.00000 223 -1.8635 2.00000 224 -1.7840 2.00000 225 -1.7587 2.00000 226 -1.7538 2.00000 227 -1.7487 2.00000 228 -1.7419 2.00000 229 -1.5620 2.00000 230 -1.5582 2.00000 231 -1.5384 2.00000 232 -1.5367 2.00000 233 -1.5155 2.00000 234 -1.4821 2.00000 235 -1.4331 2.00000 236 -1.4116 2.00000 237 -1.3344 2.00000 238 -1.2997 2.00000 239 -1.2673 2.00000 240 -1.2329 2.00000 241 -1.2053 2.00000 242 -1.1925 2.00000 243 -1.1783 2.00000 244 -1.1754 2.00000 245 -1.1465 2.00000 246 -1.1150 2.00000 247 -1.0830 2.00000 248 -1.0672 2.00000 249 -1.0505 2.00000 250 -1.0354 2.00000 251 -1.0043 2.00000 252 -0.9912 2.00000 253 -0.9687 2.00000 254 -0.9476 2.00000 255 -0.9418 2.00000 256 -0.9271 2.00000 257 -0.9122 2.00000 258 -0.9115 2.00000 259 -0.8986 2.00000 260 -0.8921 2.00000 261 -0.8674 2.00000 262 -0.8596 2.00000 263 -0.8446 2.00000 264 -0.8299 2.00000 265 -0.8075 2.00000 266 -0.7930 2.00000 267 -0.7520 2.00000 268 -0.7502 2.00000 269 -0.7349 2.00000 270 -0.7236 2.00000 271 -0.7227 2.00000 272 -0.6601 2.00000 273 -0.6505 2.00000 274 -0.6440 2.00000 275 -0.5730 2.00000 276 -0.5684 2.00000 277 -0.5507 2.00000 278 -0.5344 2.00000 279 -0.3620 2.00000 280 -0.3371 2.00000 281 5.2208 0.00000 282 5.4707 0.00000 283 6.2261 0.00000 284 6.2307 0.00000 285 6.3500 0.00000 286 6.4481 0.00000 287 6.5703 0.00000 288 6.7801 0.00000 289 6.8022 0.00000 290 6.8792 0.00000 291 7.0297 0.00000 292 7.0745 0.00000 293 7.1261 0.00000 294 7.1475 0.00000 295 7.2746 0.00000 296 7.3263 0.00000 297 7.3304 0.00000 298 7.3547 0.00000 299 7.3743 0.00000 300 7.6102 0.00000 301 7.6180 0.00000 302 7.6345 0.00000 303 7.7301 0.00000 304 7.7715 0.00000 305 7.7832 0.00000 306 7.8310 0.00000 307 7.8751 0.00000 308 7.9358 0.00000 309 7.9600 0.00000 310 8.0403 0.00000 311 8.0467 0.00000 312 8.0601 0.00000 313 8.0816 0.00000 314 8.0817 0.00000 315 8.1209 0.00000 316 8.1873 0.00000 317 8.2249 0.00000 318 8.2474 0.00000 319 8.2502 0.00000 320 8.2877 0.00000 321 8.3324 0.00000 322 8.3987 0.00000 323 8.4039 0.00000 324 8.4139 0.00000 325 8.4963 0.00000 326 8.5170 0.00000 327 8.5392 0.00000 328 8.5556 0.00000 329 8.5589 0.00000 330 8.5838 0.00000 331 8.5983 0.00000 332 8.7543 0.00000 333 8.7615 0.00000 334 8.7672 0.00000 335 8.7914 0.00000 336 8.7950 0.00000 337 8.8307 0.00000 338 8.8805 0.00000 339 8.8887 0.00000 340 8.9111 0.00000 341 8.9175 0.00000 342 8.9376 0.00000 343 8.9846 0.00000 344 8.9950 0.00000 345 9.0795 0.00000 346 9.0884 0.00000 347 9.1034 0.00000 348 9.1259 0.00000 349 9.1325 0.00000 350 9.1348 0.00000 351 9.2390 0.00000 352 9.2835 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9871 2.00000 2 -27.9871 2.00000 3 -27.6459 2.00000 4 -27.6459 2.00000 5 -27.5479 2.00000 6 -27.5479 2.00000 7 -27.5415 2.00000 8 -27.5415 2.00000 9 -23.4667 2.00000 10 -23.4587 2.00000 11 -23.3993 2.00000 12 -23.3943 2.00000 13 -23.1254 2.00000 14 -23.1189 2.00000 15 -23.0642 2.00000 16 -23.0605 2.00000 17 -20.0226 2.00000 18 -19.9919 2.00000 19 -19.9423 2.00000 20 -19.9014 2.00000 21 -19.7635 2.00000 22 -19.7561 2.00000 23 -19.7360 2.00000 24 -19.7338 2.00000 25 -19.6886 2.00000 26 -19.6766 2.00000 27 -19.6354 2.00000 28 -19.6341 2.00000 29 -19.5570 2.00000 30 -19.5550 2.00000 31 -19.5497 2.00000 32 -19.5450 2.00000 33 -19.5210 2.00000 34 -19.4957 2.00000 35 -19.4931 2.00000 36 -19.4776 2.00000 37 -19.2998 2.00000 38 -19.2769 2.00000 39 -19.2324 2.00000 40 -19.2223 2.00000 41 -19.2107 2.00000 42 -19.2004 2.00000 43 -19.1849 2.00000 44 -19.1783 2.00000 45 -19.1714 2.00000 46 -19.1597 2.00000 47 -19.1049 2.00000 48 -19.1040 2.00000 49 -19.0843 2.00000 50 -19.0605 2.00000 51 -18.9647 2.00000 52 -18.9319 2.00000 53 -18.9244 2.00000 54 -18.9232 2.00000 55 -18.8819 2.00000 56 -18.8674 2.00000 57 -18.8655 2.00000 58 -18.8628 2.00000 59 -18.8226 2.00000 60 -18.8029 2.00000 61 -18.7670 2.00000 62 -18.7442 2.00000 63 -13.4348 2.00000 64 -13.4345 2.00000 65 -12.8698 2.00000 66 -12.8694 2.00000 67 -12.7985 2.00000 68 -12.7978 2.00000 69 -12.7245 2.00000 70 -12.7243 2.00000 71 -11.5014 2.00000 72 -11.5010 2.00000 73 -11.4929 2.00000 74 -11.4921 2.00000 75 -11.4644 2.00000 76 -11.4641 2.00000 77 -11.1820 2.00000 78 -11.1820 2.00000 79 -11.1594 2.00000 80 -11.1590 2.00000 81 -11.1476 2.00000 82 -11.1474 2.00000 83 -11.1280 2.00000 84 -11.1278 2.00000 85 -11.0952 2.00000 86 -11.0951 2.00000 87 -11.0658 2.00000 88 -11.0657 2.00000 89 -11.0425 2.00000 90 -11.0422 2.00000 91 -11.0393 2.00000 92 -11.0392 2.00000 93 -11.0272 2.00000 94 -11.0271 2.00000 95 -9.4479 2.00000 96 -9.2545 2.00000 97 -9.2358 2.00000 98 -9.0847 2.00000 99 -9.0551 2.00000 100 -8.8987 2.00000 101 -8.8840 2.00000 102 -8.7199 2.00000 103 -8.0455 2.00000 104 -7.9788 2.00000 105 -7.9182 2.00000 106 -7.7039 2.00000 107 -7.6994 2.00000 108 -7.6601 2.00000 109 -7.6376 2.00000 110 -7.5945 2.00000 111 -7.5714 2.00000 112 -7.5651 2.00000 113 -7.5086 2.00000 114 -7.4399 2.00000 115 -7.4205 2.00000 116 -7.3949 2.00000 117 -7.3762 2.00000 118 -7.3616 2.00000 119 -7.3016 2.00000 120 -7.2839 2.00000 121 -7.2735 2.00000 122 -7.1912 2.00000 123 -7.1565 2.00000 124 -7.0840 2.00000 125 -7.0514 2.00000 126 -6.9209 2.00000 127 -6.8993 2.00000 128 -6.8914 2.00000 129 -6.7641 2.00000 130 -6.7310 2.00000 131 -6.6888 2.00000 132 -6.6749 2.00000 133 -6.5817 2.00000 134 -6.5525 2.00000 135 -6.5491 2.00000 136 -6.5413 2.00000 137 -6.3798 2.00000 138 -6.3074 2.00000 139 -6.3024 2.00000 140 -6.2930 2.00000 141 -6.2619 2.00000 142 -6.1522 2.00000 143 -6.1474 2.00000 144 -6.1332 2.00000 145 -5.9433 2.00000 146 -5.9330 2.00000 147 -5.7330 2.00000 148 -5.7171 2.00000 149 -5.3348 2.00000 150 -5.2987 2.00000 151 -5.1561 2.00000 152 -5.1465 2.00000 153 -4.9372 2.00000 154 -4.9357 2.00000 155 -4.8372 2.00000 156 -4.8060 2.00000 157 -4.7632 2.00000 158 -4.7344 2.00000 159 -4.6180 2.00000 160 -4.5996 2.00000 161 -4.5973 2.00000 162 -4.5706 2.00000 163 -4.4322 2.00000 164 -4.4221 2.00000 165 -4.3118 2.00000 166 -4.2825 2.00000 167 -4.2367 2.00000 168 -4.1989 2.00000 169 -3.8193 2.00000 170 -3.8068 2.00000 171 -3.7636 2.00000 172 -3.6444 2.00000 173 -3.5948 2.00000 174 -3.5935 2.00000 175 -3.5151 2.00000 176 -3.4435 2.00000 177 -3.3875 2.00000 178 -3.3534 2.00000 179 -3.3502 2.00000 180 -3.3411 2.00000 181 -3.3219 2.00000 182 -3.2500 2.00000 183 -3.2294 2.00000 184 -3.2131 2.00000 185 -3.1933 2.00000 186 -3.1789 2.00000 187 -3.1658 2.00000 188 -3.1332 2.00000 189 -3.1164 2.00000 190 -3.1010 2.00000 191 -3.0729 2.00000 192 -3.0582 2.00000 193 -3.0404 2.00000 194 -2.9561 2.00000 195 -2.9409 2.00000 196 -2.9194 2.00000 197 -2.8810 2.00000 198 -2.8631 2.00000 199 -2.7863 2.00000 200 -2.7813 2.00000 201 -2.7409 2.00000 202 -2.7339 2.00000 203 -2.6365 2.00000 204 -2.6311 2.00000 205 -2.6066 2.00000 206 -2.5822 2.00000 207 -2.5394 2.00000 208 -2.5292 2.00000 209 -2.3934 2.00000 210 -2.3614 2.00000 211 -2.3266 2.00000 212 -2.3069 2.00000 213 -2.2593 2.00000 214 -2.2514 2.00000 215 -2.1900 2.00000 216 -2.1824 2.00000 217 -2.1615 2.00000 218 -2.0445 2.00000 219 -2.0426 2.00000 220 -1.9720 2.00000 221 -1.9536 2.00000 222 -1.9518 2.00000 223 -1.8701 2.00000 224 -1.7750 2.00000 225 -1.7737 2.00000 226 -1.7645 2.00000 227 -1.7554 2.00000 228 -1.7416 2.00000 229 -1.5668 2.00000 230 -1.5511 2.00000 231 -1.5435 2.00000 232 -1.5327 2.00000 233 -1.4920 2.00000 234 -1.4776 2.00000 235 -1.4378 2.00000 236 -1.4032 2.00000 237 -1.3375 2.00000 238 -1.3110 2.00000 239 -1.2644 2.00000 240 -1.2285 2.00000 241 -1.2076 2.00000 242 -1.1915 2.00000 243 -1.1818 2.00000 244 -1.1759 2.00000 245 -1.1314 2.00000 246 -1.1261 2.00000 247 -1.0986 2.00000 248 -1.0546 2.00000 249 -1.0531 2.00000 250 -1.0240 2.00000 251 -1.0004 2.00000 252 -0.9935 2.00000 253 -0.9858 2.00000 254 -0.9826 2.00000 255 -0.9483 2.00000 256 -0.9347 2.00000 257 -0.9082 2.00000 258 -0.8941 2.00000 259 -0.8933 2.00000 260 -0.8764 2.00000 261 -0.8569 2.00000 262 -0.8395 2.00000 263 -0.8212 2.00000 264 -0.8169 2.00000 265 -0.8015 2.00000 266 -0.7910 2.00000 267 -0.7884 2.00000 268 -0.7640 2.00000 269 -0.7261 2.00000 270 -0.7241 2.00000 271 -0.7127 2.00000 272 -0.6785 2.00000 273 -0.6540 2.00000 274 -0.6466 2.00000 275 -0.6000 2.00000 276 -0.5761 2.00000 277 -0.5624 2.00000 278 -0.4824 2.00000 279 -0.3629 2.00000 280 -0.3541 2.00000 281 5.3877 0.00000 282 5.7027 0.00000 283 5.8047 0.00000 284 5.8794 0.00000 285 6.4058 0.00000 286 6.4798 0.00000 287 6.6246 0.00000 288 6.7520 0.00000 289 6.7593 0.00000 290 6.9089 0.00000 291 7.0945 0.00000 292 7.1036 0.00000 293 7.1721 0.00000 294 7.2754 0.00000 295 7.3043 0.00000 296 7.3712 0.00000 297 7.3743 0.00000 298 7.4651 0.00000 299 7.5161 0.00000 300 7.5200 0.00000 301 7.5932 0.00000 302 7.6483 0.00000 303 7.6567 0.00000 304 7.7974 0.00000 305 7.8276 0.00000 306 7.8408 0.00000 307 7.8913 0.00000 308 7.9182 0.00000 309 7.9236 0.00000 310 7.9598 0.00000 311 8.0341 0.00000 312 8.0394 0.00000 313 8.0668 0.00000 314 8.1133 0.00000 315 8.1267 0.00000 316 8.1683 0.00000 317 8.2034 0.00000 318 8.2132 0.00000 319 8.2581 0.00000 320 8.2599 0.00000 321 8.3747 0.00000 322 8.3789 0.00000 323 8.4091 0.00000 324 8.4263 0.00000 325 8.4728 0.00000 326 8.4736 0.00000 327 8.5120 0.00000 328 8.5281 0.00000 329 8.5506 0.00000 330 8.5810 0.00000 331 8.6390 0.00000 332 8.6390 0.00000 333 8.6766 0.00000 334 8.7124 0.00000 335 8.7689 0.00000 336 8.7977 0.00000 337 8.8152 0.00000 338 8.8174 0.00000 339 8.8536 0.00000 340 8.9300 0.00000 341 8.9453 0.00000 342 8.9953 0.00000 343 9.0481 0.00000 344 9.0543 0.00000 345 9.0960 0.00000 346 9.1077 0.00000 347 9.1567 0.00000 348 9.1605 0.00000 349 9.1712 0.00000 350 9.1918 0.00000 351 9.2000 0.00000 352 9.2818 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9871 2.00000 2 -27.9871 2.00000 3 -27.6459 2.00000 4 -27.6459 2.00000 5 -27.5479 2.00000 6 -27.5479 2.00000 7 -27.5416 2.00000 8 -27.5415 2.00000 9 -23.4659 2.00000 10 -23.4595 2.00000 11 -23.4002 2.00000 12 -23.3935 2.00000 13 -23.1260 2.00000 14 -23.1183 2.00000 15 -23.0637 2.00000 16 -23.0611 2.00000 17 -20.0232 2.00000 18 -19.9912 2.00000 19 -19.9426 2.00000 20 -19.9009 2.00000 21 -19.7600 2.00000 22 -19.7569 2.00000 23 -19.7396 2.00000 24 -19.7350 2.00000 25 -19.6856 2.00000 26 -19.6770 2.00000 27 -19.6361 2.00000 28 -19.6348 2.00000 29 -19.5554 2.00000 30 -19.5551 2.00000 31 -19.5549 2.00000 32 -19.5409 2.00000 33 -19.5207 2.00000 34 -19.4986 2.00000 35 -19.4931 2.00000 36 -19.4757 2.00000 37 -19.2956 2.00000 38 -19.2794 2.00000 39 -19.2383 2.00000 40 -19.2170 2.00000 41 -19.2128 2.00000 42 -19.2011 2.00000 43 -19.1875 2.00000 44 -19.1737 2.00000 45 -19.1718 2.00000 46 -19.1623 2.00000 47 -19.1070 2.00000 48 -19.0960 2.00000 49 -19.0816 2.00000 50 -19.0658 2.00000 51 -18.9640 2.00000 52 -18.9319 2.00000 53 -18.9255 2.00000 54 -18.9238 2.00000 55 -18.8825 2.00000 56 -18.8681 2.00000 57 -18.8643 2.00000 58 -18.8623 2.00000 59 -18.8224 2.00000 60 -18.8030 2.00000 61 -18.7671 2.00000 62 -18.7443 2.00000 63 -13.4352 2.00000 64 -13.4341 2.00000 65 -12.8718 2.00000 66 -12.8674 2.00000 67 -12.7994 2.00000 68 -12.7967 2.00000 69 -12.7267 2.00000 70 -12.7222 2.00000 71 -11.5014 2.00000 72 -11.5012 2.00000 73 -11.4943 2.00000 74 -11.4908 2.00000 75 -11.4643 2.00000 76 -11.4642 2.00000 77 -11.1840 2.00000 78 -11.1796 2.00000 79 -11.1596 2.00000 80 -11.1553 2.00000 81 -11.1523 2.00000 82 -11.1482 2.00000 83 -11.1307 2.00000 84 -11.1233 2.00000 85 -11.0970 2.00000 86 -11.0945 2.00000 87 -11.0684 2.00000 88 -11.0631 2.00000 89 -11.0442 2.00000 90 -11.0405 2.00000 91 -11.0403 2.00000 92 -11.0380 2.00000 93 -11.0286 2.00000 94 -11.0257 2.00000 95 -9.4483 2.00000 96 -9.2525 2.00000 97 -9.2333 2.00000 98 -9.0753 2.00000 99 -9.0627 2.00000 100 -8.9002 2.00000 101 -8.8928 2.00000 102 -8.7151 2.00000 103 -8.0483 2.00000 104 -7.9755 2.00000 105 -7.9170 2.00000 106 -7.7193 2.00000 107 -7.6831 2.00000 108 -7.6754 2.00000 109 -7.6318 2.00000 110 -7.6106 2.00000 111 -7.5861 2.00000 112 -7.5105 2.00000 113 -7.4999 2.00000 114 -7.4465 2.00000 115 -7.4391 2.00000 116 -7.4044 2.00000 117 -7.3903 2.00000 118 -7.3188 2.00000 119 -7.2949 2.00000 120 -7.2947 2.00000 121 -7.2746 2.00000 122 -7.1819 2.00000 123 -7.1802 2.00000 124 -7.1026 2.00000 125 -7.0307 2.00000 126 -6.9112 2.00000 127 -6.8962 2.00000 128 -6.8831 2.00000 129 -6.7826 2.00000 130 -6.7551 2.00000 131 -6.6754 2.00000 132 -6.6324 2.00000 133 -6.6244 2.00000 134 -6.6193 2.00000 135 -6.5255 2.00000 136 -6.5027 2.00000 137 -6.3611 2.00000 138 -6.3084 2.00000 139 -6.3043 2.00000 140 -6.2919 2.00000 141 -6.2608 2.00000 142 -6.1783 2.00000 143 -6.1323 2.00000 144 -6.1288 2.00000 145 -5.9590 2.00000 146 -5.9131 2.00000 147 -5.7331 2.00000 148 -5.7242 2.00000 149 -5.3502 2.00000 150 -5.2416 2.00000 151 -5.1921 2.00000 152 -5.1425 2.00000 153 -4.9600 2.00000 154 -4.9285 2.00000 155 -4.8360 2.00000 156 -4.8147 2.00000 157 -4.7901 2.00000 158 -4.6671 2.00000 159 -4.6361 2.00000 160 -4.5954 2.00000 161 -4.5859 2.00000 162 -4.5777 2.00000 163 -4.4744 2.00000 164 -4.4073 2.00000 165 -4.3057 2.00000 166 -4.2905 2.00000 167 -4.2321 2.00000 168 -4.2048 2.00000 169 -3.8119 2.00000 170 -3.8069 2.00000 171 -3.7769 2.00000 172 -3.6392 2.00000 173 -3.6174 2.00000 174 -3.5736 2.00000 175 -3.4843 2.00000 176 -3.4352 2.00000 177 -3.3849 2.00000 178 -3.3766 2.00000 179 -3.3452 2.00000 180 -3.3340 2.00000 181 -3.3153 2.00000 182 -3.2744 2.00000 183 -3.2365 2.00000 184 -3.2111 2.00000 185 -3.1788 2.00000 186 -3.1672 2.00000 187 -3.1614 2.00000 188 -3.1224 2.00000 189 -3.1149 2.00000 190 -3.0972 2.00000 191 -3.0857 2.00000 192 -3.0524 2.00000 193 -3.0375 2.00000 194 -2.9851 2.00000 195 -2.9551 2.00000 196 -2.9440 2.00000 197 -2.8764 2.00000 198 -2.8323 2.00000 199 -2.7984 2.00000 200 -2.7690 2.00000 201 -2.7323 2.00000 202 -2.7204 2.00000 203 -2.6389 2.00000 204 -2.6308 2.00000 205 -2.6153 2.00000 206 -2.5688 2.00000 207 -2.5353 2.00000 208 -2.5209 2.00000 209 -2.4313 2.00000 210 -2.3487 2.00000 211 -2.3177 2.00000 212 -2.3038 2.00000 213 -2.2727 2.00000 214 -2.2457 2.00000 215 -2.2003 2.00000 216 -2.1714 2.00000 217 -2.1579 2.00000 218 -2.0567 2.00000 219 -2.0048 2.00000 220 -1.9955 2.00000 221 -1.9626 2.00000 222 -1.9626 2.00000 223 -1.8733 2.00000 224 -1.7926 2.00000 225 -1.7682 2.00000 226 -1.7650 2.00000 227 -1.7592 2.00000 228 -1.7437 2.00000 229 -1.5616 2.00000 230 -1.5486 2.00000 231 -1.5423 2.00000 232 -1.5327 2.00000 233 -1.4796 2.00000 234 -1.4766 2.00000 235 -1.4298 2.00000 236 -1.3985 2.00000 237 -1.3400 2.00000 238 -1.2983 2.00000 239 -1.2626 2.00000 240 -1.2530 2.00000 241 -1.2197 2.00000 242 -1.2106 2.00000 243 -1.1834 2.00000 244 -1.1819 2.00000 245 -1.1522 2.00000 246 -1.1331 2.00000 247 -1.0776 2.00000 248 -1.0706 2.00000 249 -1.0399 2.00000 250 -1.0150 2.00000 251 -0.9985 2.00000 252 -0.9954 2.00000 253 -0.9515 2.00000 254 -0.9513 2.00000 255 -0.9330 2.00000 256 -0.9185 2.00000 257 -0.9144 2.00000 258 -0.9137 2.00000 259 -0.8930 2.00000 260 -0.8669 2.00000 261 -0.8640 2.00000 262 -0.8614 2.00000 263 -0.8526 2.00000 264 -0.8206 2.00000 265 -0.8187 2.00000 266 -0.7834 2.00000 267 -0.7619 2.00000 268 -0.7402 2.00000 269 -0.7326 2.00000 270 -0.7207 2.00000 271 -0.7130 2.00000 272 -0.6760 2.00000 273 -0.6519 2.00000 274 -0.6513 2.00000 275 -0.6176 2.00000 276 -0.5930 2.00000 277 -0.5550 2.00000 278 -0.4874 2.00000 279 -0.3526 2.00000 280 -0.3524 2.00000 281 5.4724 0.00000 282 5.7249 0.00000 283 5.9527 0.00000 284 6.0008 0.00000 285 6.0552 0.00000 286 6.2292 0.00000 287 6.3602 0.00000 288 6.7227 0.00000 289 6.9997 0.00000 290 7.0162 0.00000 291 7.1583 0.00000 292 7.2204 0.00000 293 7.2391 0.00000 294 7.2880 0.00000 295 7.3374 0.00000 296 7.3835 0.00000 297 7.3987 0.00000 298 7.4004 0.00000 299 7.4579 0.00000 300 7.5817 0.00000 301 7.6202 0.00000 302 7.6695 0.00000 303 7.7676 0.00000 304 7.7742 0.00000 305 7.7891 0.00000 306 7.8536 0.00000 307 7.8917 0.00000 308 7.9038 0.00000 309 7.9088 0.00000 310 7.9909 0.00000 311 8.0129 0.00000 312 8.0600 0.00000 313 8.0812 0.00000 314 8.1275 0.00000 315 8.1377 0.00000 316 8.1558 0.00000 317 8.1568 0.00000 318 8.2306 0.00000 319 8.2336 0.00000 320 8.2734 0.00000 321 8.3027 0.00000 322 8.3399 0.00000 323 8.3785 0.00000 324 8.3798 0.00000 325 8.4227 0.00000 326 8.4397 0.00000 327 8.4679 0.00000 328 8.5532 0.00000 329 8.5739 0.00000 330 8.6110 0.00000 331 8.6273 0.00000 332 8.6713 0.00000 333 8.7161 0.00000 334 8.7660 0.00000 335 8.7737 0.00000 336 8.7928 0.00000 337 8.8036 0.00000 338 8.8647 0.00000 339 8.8766 0.00000 340 8.8939 0.00000 341 8.9155 0.00000 342 8.9220 0.00000 343 8.9460 0.00000 344 9.0516 0.00000 345 9.0564 0.00000 346 9.1109 0.00000 347 9.1834 0.00000 348 9.2195 0.00000 349 9.2255 0.00000 350 9.2338 0.00000 351 9.2628 0.00000 352 9.2731 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.152 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.152 -2.161 0.000 -0.001 -0.002 0.000 -0.001 -0.001 0.000 0.000 -16.726 0.000 0.000 -16.480 0.000 0.000 -0.001 -0.001 0.000 -16.729 0.001 0.000 -16.483 0.001 -0.001 -0.002 0.000 0.001 -16.727 0.000 0.001 -16.482 0.000 0.000 -16.480 0.000 0.000 -16.231 0.000 0.000 -0.001 -0.001 0.000 -16.483 0.001 0.000 -16.233 0.001 -0.001 -0.001 0.000 0.001 -16.482 0.000 0.001 -16.232 0.000 0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.026 0.000 0.017 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.224 0.000 0.082 0.016 0.000 -0.071 -0.003 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.399 0.000 0.000 -1.370 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.017 0.082 0.000 3.231 0.004 0.000 -1.238 0.006 0.000 0.000 0.033 -0.014 -0.005 -0.026 0.016 0.000 0.004 3.332 0.000 0.006 -1.322 0.000 0.000 -0.019 -0.009 -0.011 0.000 0.000 -1.370 0.000 0.000 1.353 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.017 -0.071 0.000 -1.238 0.006 0.000 1.254 -0.015 0.000 0.000 -0.027 0.014 0.004 0.026 -0.003 0.000 0.006 -1.322 0.000 -0.015 1.321 0.000 0.000 0.014 0.008 0.011 0.000 0.000 0.036 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.019 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.011 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2997718 Edisp (eV): -12.71287 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.72027 1160.72027 1160.72027 Ewald -5426.19575 -8320.41132 -7301.68326 0.00000 -0.00000 401.32942 Hartree 5826.48430 3879.54657 4329.23531 0.00001 0.00002 266.94002 E(xc) -2509.80098 -2514.33329 -2511.04559 0.00015 0.00002 1.25185 Local -8689.77446 -4057.85455 -5323.07308 0.00178 -0.00002 -644.36151 n-local -688.33047 -696.79934 -688.65314 -0.01445 -0.00017 -1.87232 augment 157.24807 170.40703 156.24471 -0.00191 0.00013 -0.70184 Kinetic 10183.72499 10394.03274 10192.04573 0.06240 0.00110 -22.90994 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82560 -14.89773 -13.59787 -0.00000 0.00000 0.32469 ------------------------------------------------------------------------------------- Total 0.25038 0.41038 0.19309 0.00000 0.00000 0.00036 in kB 0.26965 0.44197 0.20796 0.00000 0.00000 0.00039 external pressure = 0.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.64 direct lattice vectors reciprocal lattice vectors 19.739549456 0.000000000 -0.102607797 0.050683789 -0.062536152 0.004630753 9.869774728 7.995375236 -0.051303898 0.000000000 0.125072304 0.000000000 -0.861609152 0.000000000 9.430349686 0.000551470 0.000000000 0.106090992 length of vectors 19.739816136 12.702012062 9.469628584 0.080629155 0.125072304 0.106092425 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.142E-04 0.496E+02 0.128E+03 -.153E-10 -.501E+02 0.594E+00 -.271E-19 0.482E+00 -.180E-02 -.289E-06 0.228E-02 0.128E+03 -.142E-04 -.496E+02 -.128E+03 0.158E-10 0.501E+02 -.594E+00 0.271E-19 -.482E+00 0.180E-02 0.289E-06 -.228E-02 -.134E+03 -.815E-06 0.581E+02 0.133E+03 0.194E-10 -.584E+02 0.662E+00 0.000E+00 0.189E+00 0.207E-02 0.254E-06 -.165E-02 0.134E+03 0.815E-06 -.581E+02 -.133E+03 -.678E-11 0.584E+02 -.662E+00 0.000E+00 -.189E+00 -.207E-02 -.254E-06 0.165E-02 -.356E+02 -.767E+02 -.641E+02 0.350E+02 0.761E+02 0.647E+02 0.492E+00 0.580E+00 -.462E+00 -.173E-02 0.243E-02 -.177E-02 0.356E+02 -.767E+02 0.641E+02 -.350E+02 0.761E+02 -.647E+02 -.492E+00 0.580E+00 0.462E+00 0.173E-02 0.243E-02 0.177E-02 0.356E+02 0.767E+02 0.641E+02 -.350E+02 -.761E+02 -.647E+02 -.492E+00 -.580E+00 0.462E+00 0.173E-02 -.243E-02 0.177E-02 -.356E+02 0.767E+02 -.641E+02 0.350E+02 -.761E+02 0.647E+02 0.492E+00 -.580E+00 -.462E+00 -.173E-02 -.243E-02 -.177E-02 -.713E-12 0.204E-14 -.213E-11 -.101E-13 0.363E-13 -.183E-12 -.197E-28 0.000E+00 0.000E+00 0.104E-11 -.156E-11 0.172E-11 0.665E-13 0.106E-12 -.564E-14 0.229E-11 -.769E-11 -.245E-11 -.316E-29 0.000E+00 0.252E-28 0.246E-12 -.253E-11 -.646E-12 -.512E-13 -.232E-13 -.215E-13 -.921E-12 0.107E-11 -.215E-11 0.316E-28 0.000E+00 0.000E+00 -.876E-12 0.352E-12 0.137E-11 -.457E-12 -.397E-12 0.188E-11 0.480E-12 -.150E-12 0.332E-13 0.379E-28 0.000E+00 0.000E+00 0.812E-14 0.534E-12 -.943E-12 -.153E+01 0.146E+01 0.322E+01 0.149E+01 -.130E+01 -.364E+01 0.354E-01 -.127E+00 0.398E+00 -.250E-03 0.105E-02 0.532E-03 0.153E+01 0.146E+01 -.322E+01 -.149E+01 -.130E+01 0.364E+01 -.354E-01 -.127E+00 -.398E+00 0.250E-03 0.105E-02 -.532E-03 0.153E+01 -.146E+01 -.322E+01 -.149E+01 0.130E+01 0.364E+01 -.354E-01 0.127E+00 -.398E+00 0.250E-03 -.105E-02 -.532E-03 -.153E+01 -.146E+01 0.322E+01 0.149E+01 0.130E+01 -.364E+01 0.354E-01 0.127E+00 0.398E+00 -.250E-03 -.105E-02 0.532E-03 -.560E+02 0.568E-02 -.328E+01 0.549E+02 -.175E+01 0.407E+01 0.105E+01 0.176E+01 -.788E+00 -.396E-02 0.165E-02 0.103E-02 0.560E+02 0.567E-02 0.328E+01 -.549E+02 -.175E+01 -.407E+01 -.105E+01 0.176E+01 0.788E+00 0.396E-02 0.165E-02 -.103E-02 0.560E+02 -.568E-02 0.328E+01 -.549E+02 0.175E+01 -.407E+01 -.105E+01 -.176E+01 0.788E+00 0.396E-02 -.165E-02 -.103E-02 -.560E+02 -.567E-02 -.328E+01 0.549E+02 0.175E+01 0.407E+01 0.105E+01 -.176E+01 -.788E+00 -.396E-02 -.165E-02 0.103E-02 0.481E+02 0.224E+01 0.105E+02 -.506E+02 -.104E+01 -.104E+02 0.242E+01 -.120E+01 -.171E+00 -.110E-02 0.122E-02 0.179E-03 -.481E+02 0.224E+01 -.105E+02 0.506E+02 -.104E+01 0.104E+02 -.242E+01 -.120E+01 0.171E+00 0.110E-02 0.122E-02 -.179E-03 -.481E+02 -.224E+01 -.105E+02 0.506E+02 0.104E+01 0.104E+02 -.242E+01 0.120E+01 0.171E+00 0.110E-02 -.122E-02 -.179E-03 0.481E+02 -.224E+01 0.105E+02 -.506E+02 0.104E+01 -.104E+02 0.242E+01 0.120E+01 -.171E+00 -.110E-02 -.122E-02 0.179E-03 0.134E+02 -.730E-05 -.538E+02 -.138E+02 0.106E-10 0.540E+02 0.400E+00 0.542E-19 -.223E+00 0.522E-02 0.586E-06 -.316E-02 -.134E+02 0.730E-05 0.538E+02 0.138E+02 -.985E-11 -.540E+02 -.400E+00 -.542E-19 0.223E+00 -.522E-02 -.586E-06 0.316E-02 0.317E+02 -.166E-05 0.741E+02 -.323E+02 -.154E-11 -.746E+02 0.599E+00 0.000E+00 0.565E+00 0.320E-02 0.477E-06 -.631E-02 -.317E+02 0.166E-05 -.741E+02 0.323E+02 0.330E-11 0.746E+02 -.599E+00 0.000E+00 -.565E+00 -.320E-02 -.477E-06 0.631E-02 0.191E+02 -.785E+02 0.291E+02 -.193E+02 0.787E+02 -.295E+02 0.292E+00 -.139E+00 0.330E+00 -.226E-02 -.127E-03 0.418E-02 -.191E+02 -.785E+02 -.291E+02 0.193E+02 0.787E+02 0.295E+02 -.292E+00 -.139E+00 -.330E+00 0.226E-02 -.127E-03 -.418E-02 -.191E+02 0.785E+02 -.291E+02 0.193E+02 -.787E+02 0.295E+02 -.292E+00 0.139E+00 -.330E+00 0.226E-02 0.127E-03 -.418E-02 0.191E+02 0.785E+02 0.291E+02 -.193E+02 -.787E+02 -.295E+02 0.292E+00 0.139E+00 0.330E+00 -.226E-02 0.127E-03 0.418E-02 0.255E+02 -.217E+03 0.965E+02 -.355E+02 0.253E+03 -.116E+03 0.101E+02 -.357E+02 0.196E+02 0.388E-02 0.661E-02 -.231E-02 -.255E+02 -.217E+03 -.965E+02 0.355E+02 0.253E+03 0.116E+03 -.101E+02 -.357E+02 -.196E+02 -.388E-02 0.661E-02 0.231E-02 -.255E+02 0.217E+03 -.965E+02 0.355E+02 -.253E+03 0.116E+03 -.101E+02 0.357E+02 -.196E+02 -.388E-02 -.661E-02 0.231E-02 0.255E+02 0.217E+03 0.965E+02 -.355E+02 -.253E+03 -.116E+03 0.101E+02 0.357E+02 0.196E+02 0.388E-02 -.661E-02 -.231E-02 0.602E+01 0.225E+03 0.113E+03 -.147E+02 -.262E+03 -.135E+03 0.873E+01 0.361E+02 0.219E+02 -.305E-02 0.364E-02 0.221E-02 -.602E+01 0.225E+03 -.113E+03 0.147E+02 -.262E+03 0.135E+03 -.873E+01 0.361E+02 -.219E+02 0.305E-02 0.365E-02 -.221E-02 -.602E+01 -.225E+03 -.113E+03 0.147E+02 0.262E+03 0.135E+03 -.873E+01 -.361E+02 -.219E+02 0.305E-02 -.364E-02 -.221E-02 0.602E+01 -.225E+03 0.113E+03 -.147E+02 0.262E+03 -.135E+03 0.873E+01 -.361E+02 0.219E+02 -.305E-02 -.365E-02 0.221E-02 0.346E+02 0.440E+01 -.235E+03 -.490E+02 -.528E+01 0.276E+03 0.145E+02 0.866E+00 -.415E+02 -.281E-02 0.114E-02 -.137E-02 -.346E+02 0.440E+01 0.235E+03 0.490E+02 -.528E+01 -.276E+03 -.145E+02 0.866E+00 0.415E+02 0.281E-02 0.114E-02 0.137E-02 -.346E+02 -.440E+01 0.235E+03 0.490E+02 0.528E+01 -.276E+03 -.145E+02 -.866E+00 0.415E+02 0.281E-02 -.114E-02 0.137E-02 0.346E+02 -.440E+01 -.235E+03 -.490E+02 0.528E+01 0.276E+03 0.145E+02 -.866E+00 -.415E+02 -.281E-02 -.114E-02 -.137E-02 -.124E+02 -.201E+03 0.106E+03 0.406E+01 0.235E+03 -.123E+03 0.839E+01 -.340E+02 0.176E+02 -.859E-02 -.306E-02 0.177E-02 0.124E+02 -.201E+03 -.106E+03 -.406E+01 0.235E+03 0.123E+03 -.839E+01 -.340E+02 -.176E+02 0.859E-02 -.306E-02 -.177E-02 0.124E+02 0.201E+03 -.106E+03 -.406E+01 -.235E+03 0.123E+03 -.839E+01 0.340E+02 -.176E+02 0.859E-02 0.306E-02 -.177E-02 -.124E+02 0.201E+03 0.106E+03 0.406E+01 -.235E+03 -.123E+03 0.839E+01 0.340E+02 0.176E+02 -.859E-02 0.306E-02 0.177E-02 0.145E+02 0.195E+03 0.108E+03 -.253E+02 -.228E+03 -.125E+03 0.108E+02 0.325E+02 0.176E+02 0.717E-03 0.158E-02 -.186E-02 -.145E+02 0.195E+03 -.108E+03 0.253E+02 -.228E+03 0.125E+03 -.108E+02 0.325E+02 -.176E+02 -.717E-03 0.158E-02 0.186E-02 -.145E+02 -.195E+03 -.108E+03 0.253E+02 0.228E+03 0.125E+03 -.108E+02 -.325E+02 -.176E+02 -.717E-03 -.158E-02 0.186E-02 0.145E+02 -.195E+03 0.108E+03 -.253E+02 0.228E+03 -.125E+03 0.108E+02 -.325E+02 0.176E+02 0.717E-03 -.158E-02 -.186E-02 0.285E+02 -.218E+01 -.219E+03 -.409E+02 0.301E+01 0.258E+03 0.125E+02 -.812E+00 -.389E+02 -.108E-02 -.259E-02 0.143E-02 -.285E+02 -.218E+01 0.219E+03 0.409E+02 0.301E+01 -.258E+03 -.125E+02 -.812E+00 0.389E+02 0.108E-02 -.259E-02 -.143E-02 -.285E+02 0.218E+01 0.219E+03 0.409E+02 -.301E+01 -.258E+03 -.125E+02 0.812E+00 0.389E+02 0.108E-02 0.259E-02 -.143E-02 0.285E+02 0.218E+01 -.219E+03 -.409E+02 -.301E+01 0.258E+03 0.125E+02 0.812E+00 -.389E+02 -.108E-02 0.259E-02 0.143E-02 -.246E+03 -.485E+02 -.112E+02 0.287E+03 0.550E+02 0.151E+02 -.404E+02 -.652E+01 -.388E+01 0.933E-02 0.317E-02 0.541E-02 0.246E+03 -.485E+02 0.112E+02 -.287E+03 0.550E+02 -.151E+02 0.404E+02 -.652E+01 0.388E+01 -.934E-02 0.317E-02 -.541E-02 0.246E+03 0.485E+02 0.112E+02 -.287E+03 -.550E+02 -.151E+02 0.404E+02 0.652E+01 0.388E+01 -.933E-02 -.317E-02 -.541E-02 -.246E+03 0.485E+02 -.112E+02 0.287E+03 -.550E+02 0.151E+02 -.404E+02 0.652E+01 -.388E+01 0.934E-02 -.317E-02 0.541E-02 -.272E+03 0.181E+02 -.143E+01 0.320E+03 -.195E+02 0.226E+01 -.471E+02 0.139E+01 -.853E+00 0.651E-04 -.238E-03 0.253E-03 0.272E+03 0.181E+02 0.143E+01 -.320E+03 -.195E+02 -.226E+01 0.471E+02 0.139E+01 0.853E+00 -.648E-04 -.239E-03 -.253E-03 0.272E+03 -.181E+02 0.143E+01 -.320E+03 0.195E+02 -.226E+01 0.471E+02 -.139E+01 0.853E+00 -.651E-04 0.238E-03 -.253E-03 -.272E+03 -.181E+02 -.143E+01 0.320E+03 0.195E+02 0.226E+01 -.471E+02 -.139E+01 -.853E+00 0.648E-04 0.239E-03 0.253E-03 -.745E+01 -.473E-05 -.116E+03 -.666E+01 -.406E-11 0.829E+02 0.141E+02 -.542E-19 0.328E+02 0.119E-01 -.560E-06 -.611E-02 0.745E+01 0.473E-05 0.116E+03 0.666E+01 -.400E-11 -.829E+02 -.141E+02 0.542E-19 -.328E+02 -.119E-01 0.560E-06 0.611E-02 0.210E+00 0.307E-05 -.106E+03 -.424E+01 0.216E-11 0.734E+02 0.402E+01 -.271E-19 0.330E+02 -.717E-03 -.190E-06 -.348E-02 -.210E+00 -.307E-05 0.106E+03 0.424E+01 -.148E-11 -.734E+02 -.402E+01 0.271E-19 -.330E+02 0.717E-03 0.190E-06 0.348E-02 0.225E+02 0.521E+02 -.341E+00 -.279E+02 -.197E+02 -.905E+01 0.544E+01 -.324E+02 0.941E+01 0.588E-03 0.526E-02 -.171E-02 -.225E+02 0.521E+02 0.341E+00 0.279E+02 -.197E+02 0.905E+01 -.544E+01 -.324E+02 -.941E+01 -.588E-03 0.526E-02 0.171E-02 -.225E+02 -.521E+02 0.341E+00 0.279E+02 0.197E+02 0.905E+01 -.544E+01 0.324E+02 -.941E+01 -.588E-03 -.526E-02 0.171E-02 0.225E+02 -.521E+02 -.341E+00 -.279E+02 0.197E+02 -.905E+01 0.544E+01 0.324E+02 0.941E+01 0.588E-03 -.526E-02 -.171E-02 0.189E+02 -.107E+03 0.146E+03 -.547E+02 0.100E+03 -.163E+03 0.359E+02 0.649E+01 0.173E+02 -.135E-02 0.149E-02 -.425E-02 -.189E+02 -.107E+03 -.146E+03 0.547E+02 0.100E+03 0.163E+03 -.359E+02 0.649E+01 -.173E+02 0.135E-02 0.149E-02 0.425E-02 -.189E+02 0.107E+03 -.146E+03 0.547E+02 -.100E+03 0.163E+03 -.359E+02 -.649E+01 -.173E+02 0.135E-02 -.149E-02 0.425E-02 0.189E+02 0.107E+03 0.146E+03 -.547E+02 -.100E+03 -.163E+03 0.359E+02 -.649E+01 0.173E+02 -.135E-02 -.149E-02 -.425E-02 0.235E+02 0.113E+03 0.864E+02 -.607E+02 -.102E+03 -.852E+02 0.372E+02 -.114E+02 -.129E+01 -.250E-02 -.482E-03 0.622E-02 -.235E+02 0.113E+03 -.864E+02 0.607E+02 -.102E+03 0.852E+02 -.372E+02 -.114E+02 0.129E+01 0.250E-02 -.482E-03 -.622E-02 -.235E+02 -.113E+03 -.864E+02 0.607E+02 0.102E+03 0.852E+02 -.372E+02 0.114E+02 0.129E+01 0.250E-02 0.482E-03 -.622E-02 0.235E+02 -.113E+03 0.864E+02 -.607E+02 0.102E+03 -.852E+02 0.372E+02 0.114E+02 -.129E+01 -.250E-02 0.482E-03 0.622E-02 -.186E+02 0.342E+02 -.283E+02 0.397E+02 -.121E+02 0.411E+02 -.211E+02 -.221E+02 -.128E+02 0.407E-02 0.194E-02 -.552E-03 0.186E+02 0.342E+02 0.283E+02 -.397E+02 -.121E+02 -.411E+02 0.211E+02 -.221E+02 0.128E+02 -.407E-02 0.194E-02 0.552E-03 0.186E+02 -.342E+02 0.283E+02 -.397E+02 0.121E+02 -.411E+02 0.211E+02 0.221E+02 0.128E+02 -.407E-02 -.194E-02 0.552E-03 -.186E+02 -.342E+02 -.283E+02 0.397E+02 0.121E+02 0.411E+02 -.211E+02 0.221E+02 -.128E+02 0.407E-02 -.194E-02 -.552E-03 0.334E+02 0.254E-05 -.493E+02 -.615E+02 -.653E-11 0.265E+02 0.281E+02 -.271E-19 0.228E+02 -.112E-01 -.156E-06 0.699E-02 -.334E+02 -.254E-05 0.493E+02 0.615E+02 0.796E-11 -.265E+02 -.281E+02 0.271E-19 -.228E+02 0.112E-01 0.156E-06 -.699E-02 -.725E+02 -.177E-05 -.363E+02 0.805E+02 0.524E-12 0.379E+02 -.789E+01 0.847E-21 -.147E+01 -.127E-03 -.141E-06 -.337E-03 0.725E+02 0.177E-05 0.363E+02 -.805E+02 -.788E-12 -.379E+02 0.789E+01 -.847E-21 0.147E+01 0.127E-03 0.141E-06 0.337E-03 0.318E+02 -.112E-05 -.916E+02 -.358E+02 -.609E-12 0.990E+02 0.402E+01 -.169E-20 -.744E+01 0.290E-03 -.368E-07 0.394E-03 -.318E+02 0.112E-05 0.916E+02 0.358E+02 -.201E-12 -.990E+02 -.402E+01 0.169E-20 0.744E+01 -.290E-03 0.368E-07 -.394E-03 -.528E+02 0.317E-05 -.383E+02 0.595E+02 -.503E-12 0.412E+02 -.672E+01 -.847E-21 -.284E+01 -.504E-03 -.719E-07 0.824E-04 0.528E+02 -.317E-05 0.383E+02 -.595E+02 0.766E-12 -.412E+02 0.672E+01 0.847E-21 0.284E+01 0.504E-03 0.719E-07 -.824E-04 0.483E+02 0.835E-06 -.886E+02 -.535E+02 0.442E-12 0.952E+02 0.519E+01 -.847E-21 -.663E+01 0.119E-03 0.297E-07 -.190E-03 -.483E+02 -.835E-06 0.886E+02 0.535E+02 -.398E-12 -.952E+02 -.519E+01 0.847E-21 0.663E+01 -.119E-03 -.297E-07 0.190E-03 -.364E+02 0.277E+02 -.478E+02 0.408E+02 -.297E+02 0.530E+02 -.442E+01 0.198E+01 -.510E+01 0.128E-03 0.322E-03 -.339E-03 0.364E+02 0.277E+02 0.478E+02 -.408E+02 -.297E+02 -.530E+02 0.442E+01 0.198E+01 0.510E+01 -.128E-03 0.322E-03 0.339E-03 0.364E+02 -.277E+02 0.478E+02 -.408E+02 0.297E+02 -.530E+02 0.442E+01 -.198E+01 0.510E+01 -.128E-03 -.322E-03 0.339E-03 -.364E+02 -.277E+02 -.478E+02 0.408E+02 0.297E+02 0.530E+02 -.442E+01 -.198E+01 -.510E+01 0.128E-03 -.322E-03 -.339E-03 0.399E+02 0.656E+02 0.203E+02 -.440E+02 -.717E+02 -.222E+02 0.411E+01 0.612E+01 0.195E+01 0.216E-03 0.365E-03 -.306E-03 -.399E+02 0.656E+02 -.203E+02 0.440E+02 -.717E+02 0.222E+02 -.411E+01 0.612E+01 -.195E+01 -.216E-03 0.365E-03 0.306E-03 -.399E+02 -.656E+02 -.203E+02 0.440E+02 0.717E+02 0.222E+02 -.411E+01 -.612E+01 -.195E+01 -.216E-03 -.365E-03 0.306E-03 0.399E+02 -.656E+02 0.203E+02 -.440E+02 0.717E+02 -.222E+02 0.411E+01 -.612E+01 0.195E+01 0.216E-03 -.365E-03 -.306E-03 -.620E+02 -.179E+02 0.470E+02 0.689E+02 0.175E+02 -.508E+02 -.691E+01 0.448E+00 0.376E+01 -.742E-03 0.257E-03 -.170E-03 0.620E+02 -.179E+02 -.470E+02 -.689E+02 0.175E+02 0.508E+02 0.691E+01 0.448E+00 -.376E+01 0.742E-03 0.257E-03 0.170E-03 0.620E+02 0.179E+02 -.470E+02 -.689E+02 -.175E+02 0.508E+02 0.691E+01 -.448E+00 -.376E+01 0.742E-03 -.257E-03 0.170E-03 -.620E+02 0.179E+02 0.470E+02 0.689E+02 -.175E+02 -.508E+02 -.691E+01 -.448E+00 0.376E+01 -.742E-03 -.257E-03 -.170E-03 -.213E+02 -.461E+02 -.241E+02 0.228E+02 0.497E+02 0.309E+02 -.151E+01 -.361E+01 -.680E+01 -.397E-03 0.317E-03 -.352E-05 0.213E+02 -.461E+02 0.241E+02 -.228E+02 0.497E+02 -.309E+02 0.151E+01 -.361E+01 0.680E+01 0.397E-03 0.317E-03 0.353E-05 0.213E+02 0.461E+02 0.241E+02 -.228E+02 -.497E+02 -.309E+02 0.151E+01 0.361E+01 0.680E+01 0.397E-03 -.317E-03 0.352E-05 -.213E+02 0.461E+02 -.241E+02 0.228E+02 -.497E+02 0.309E+02 -.151E+01 0.361E+01 -.680E+01 -.397E-03 -.317E-03 -.353E-05 -.478E+02 0.231E+02 0.648E+02 0.528E+02 -.226E+02 -.716E+02 -.495E+01 -.502E+00 0.672E+01 0.250E-03 0.138E-03 -.534E-07 0.478E+02 0.231E+02 -.648E+02 -.528E+02 -.226E+02 0.716E+02 0.495E+01 -.502E+00 -.672E+01 -.250E-03 0.138E-03 0.767E-07 0.478E+02 -.231E+02 -.648E+02 -.528E+02 0.226E+02 0.716E+02 0.495E+01 0.502E+00 -.672E+01 -.250E-03 -.138E-03 0.534E-07 -.478E+02 -.231E+02 0.648E+02 0.528E+02 0.226E+02 -.716E+02 -.495E+01 0.502E+00 0.672E+01 0.250E-03 -.138E-03 -.767E-07 -.372E+02 0.557E+02 -.235E+02 0.407E+02 -.603E+02 0.292E+02 -.349E+01 0.463E+01 -.573E+01 -.468E-03 0.456E-03 -.100E-03 0.372E+02 0.557E+02 0.235E+02 -.407E+02 -.603E+02 -.292E+02 0.349E+01 0.463E+01 0.573E+01 0.468E-03 0.456E-03 0.100E-03 0.372E+02 -.557E+02 0.235E+02 -.407E+02 0.603E+02 -.292E+02 0.349E+01 -.463E+01 0.573E+01 0.468E-03 -.456E-03 0.100E-03 -.372E+02 -.557E+02 -.235E+02 0.407E+02 0.603E+02 0.292E+02 -.349E+01 -.463E+01 -.573E+01 -.468E-03 -.456E-03 -.100E-03 -.271E+01 0.800E+02 -.314E+01 0.341E+01 -.877E+02 0.256E+01 -.730E+00 0.765E+01 0.573E+00 0.478E-03 0.243E-03 0.989E-04 0.271E+01 0.800E+02 0.314E+01 -.341E+01 -.877E+02 -.256E+01 0.730E+00 0.765E+01 -.573E+00 -.478E-03 0.243E-03 -.989E-04 0.271E+01 -.800E+02 0.314E+01 -.341E+01 0.877E+02 -.256E+01 0.730E+00 -.765E+01 -.573E+00 -.478E-03 -.243E-03 -.989E-04 -.271E+01 -.800E+02 -.314E+01 0.341E+01 0.877E+02 0.256E+01 -.730E+00 -.765E+01 0.573E+00 0.478E-03 -.243E-03 0.989E-04 0.452E+02 -.101E+02 0.212E+02 -.519E+02 0.118E+02 -.250E+02 0.672E+01 -.173E+01 0.380E+01 0.290E-03 0.269E-03 0.158E-03 -.452E+02 -.101E+02 -.212E+02 0.519E+02 0.118E+02 0.250E+02 -.672E+01 -.173E+01 -.380E+01 -.290E-03 0.269E-03 -.158E-03 -.452E+02 0.101E+02 -.212E+02 0.519E+02 -.118E+02 0.250E+02 -.672E+01 0.173E+01 -.380E+01 -.290E-03 -.269E-03 -.158E-03 0.452E+02 0.101E+02 0.212E+02 -.519E+02 -.118E+02 -.250E+02 0.672E+01 0.173E+01 0.380E+01 0.290E-03 -.269E-03 0.158E-03 -.592E+02 -.370E-05 0.157E+02 0.662E+02 -.130E-11 -.181E+02 -.703E+01 0.000E+00 0.242E+01 -.144E-03 -.697E-07 0.116E-03 0.592E+02 0.370E-05 -.157E+02 -.662E+02 0.168E-11 0.181E+02 0.703E+01 0.000E+00 -.242E+01 0.144E-03 0.697E-07 -.116E-03 0.133E+02 -.541E-06 -.790E+02 -.137E+02 -.928E-12 0.871E+02 0.422E+00 -.424E-21 -.809E+01 -.100E-02 -.688E-07 -.478E-03 -.133E+02 0.541E-06 0.790E+02 0.137E+02 0.103E-11 -.871E+02 -.422E+00 0.424E-21 0.809E+01 0.100E-02 0.688E-07 0.478E-03 ----------------------------------------------------------------------------------------------- 0.106E-10 -.494E-10 -.226E-09 -.213E-13 -.505E-12 -.711E-13 0.204E-13 -.142E-13 0.178E-14 -.414E-10 -.134E-10 0.144E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37962 0.00000 3.90431 0.000410 0.000000 -0.007785 5.49832 0.00000 5.42344 -0.000410 0.000000 0.007785 2.97156 0.00000 8.74989 0.003341 0.000000 0.011363 15.90638 0.00000 0.57785 -0.003341 0.000000 -0.011363 22.86730 4.95237 7.82176 0.000102 0.001992 -0.005462 15.75019 4.95237 1.40337 -0.000102 0.001992 0.005462 5.88041 3.04300 1.45468 -0.000102 -0.001992 0.005462 12.99753 3.04300 7.87306 0.000102 -0.001992 -0.005462 9.43897 0.00000 4.66387 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50408 3.99769 4.68952 -0.000000 0.000000 0.000000 14.37386 3.99769 4.63822 -0.000000 0.000000 0.000000 19.55823 4.00372 2.21212 -0.006182 0.005542 -0.005486 19.05926 4.00372 7.01301 0.006182 0.005542 0.005486 9.18948 3.99166 7.06432 0.006182 -0.005542 0.005486 9.68846 3.99166 2.26342 -0.006182 -0.005542 -0.005486 21.19634 5.28006 4.76113 0.008803 0.006590 0.021231 17.42115 5.28006 4.46400 -0.008803 0.006590 -0.021231 7.55138 2.71532 4.51531 -0.008803 -0.006590 -0.021231 11.32656 2.71532 4.81244 0.008803 -0.006590 0.021231 16.94883 2.72832 9.22848 -0.012783 -0.002959 -0.005367 21.66866 2.72832 -0.00334 0.012783 -0.002959 0.005367 11.79888 5.26706 0.04796 0.012783 0.002959 0.005367 7.07906 5.26706 9.27978 -0.012783 0.002959 -0.005367 3.87256 0.00000 2.53948 -0.008626 0.000000 0.001217 15.00538 0.00000 6.78826 0.008626 0.000000 -0.001217 2.23471 0.00000 5.70391 -0.000639 0.000000 0.004408 16.64324 0.00000 3.62383 0.000639 0.000000 -0.004408 23.23938 6.21364 1.16690 0.002898 -0.002705 0.001084 15.37811 6.21364 8.05824 -0.002898 -0.002705 -0.001084 5.50834 1.78173 8.10954 -0.002898 0.002705 -0.001084 13.36960 1.78173 1.21820 0.002898 0.002705 0.001084 20.33843 3.85444 8.57745 -0.017035 0.013178 -0.012248 18.27906 3.85444 0.64769 0.017035 0.013178 0.012248 8.40928 4.14094 0.69899 0.017035 -0.013178 0.012248 10.46866 4.14094 8.62875 -0.017035 -0.013178 -0.012248 20.78605 4.15419 3.89077 0.003968 0.001561 0.005313 17.83144 4.15419 5.33436 -0.003968 0.001561 -0.005313 7.96167 3.84118 5.38566 -0.003968 -0.001561 -0.005313 10.91627 3.84118 3.94208 0.003968 -0.001561 0.005313 20.61461 5.11873 6.10652 0.015126 0.003624 -0.021272 18.00288 5.11873 3.11861 -0.015126 0.003624 0.021272 8.13310 2.87664 3.16992 -0.015126 -0.003624 0.021272 10.74484 2.87664 6.15782 0.015126 -0.003624 -0.021272 20.75414 6.57930 4.14661 0.000806 -0.015557 0.000914 17.86335 6.57930 5.07853 -0.000806 -0.015557 -0.000914 7.99357 1.41608 5.12983 -0.000806 0.015557 -0.000914 10.88437 1.41608 4.19791 0.000806 0.015557 0.000914 20.29093 1.43873 8.84362 -0.010577 -0.021894 -0.005253 18.32656 1.43873 0.38152 0.010577 -0.021894 0.005253 8.45678 6.55665 0.43282 0.010577 0.021894 0.005253 10.42116 6.55665 8.89492 -0.010577 0.021894 -0.005253 21.13592 2.91688 1.37897 -0.004359 0.007548 0.019470 17.48157 2.91688 7.84616 0.004359 0.007548 -0.019470 7.61180 5.07850 7.89746 0.004359 -0.007548 -0.019470 11.26614 5.07850 1.43028 -0.004359 -0.007548 0.019470 22.68299 5.35281 4.86461 -0.016857 -0.008270 -0.000417 15.93450 5.35281 4.36052 0.016857 -0.008270 0.000417 6.06473 2.64256 4.41183 0.016857 0.008270 0.000417 12.81322 2.64256 4.91591 -0.016857 0.008270 -0.000417 3.39887 2.68093 0.11512 0.024744 -0.004465 0.002759 15.47907 2.68093 9.21262 -0.024744 -0.004465 -0.002759 25.34885 5.31444 9.16132 -0.024744 0.004465 -0.002759 13.26864 5.31444 0.06381 0.024744 0.004465 0.002759 0.70803 0.00000 1.95608 -0.043839 0.000000 0.001169 18.16991 0.00000 7.37166 0.043839 0.000000 -0.001169 9.97591 0.00000 6.62212 -0.009279 0.000000 0.005624 8.90203 0.00000 2.70562 0.009279 0.000000 -0.005624 3.60340 2.75040 6.07831 -0.017745 -0.004449 -0.015808 15.27454 2.75040 3.24943 0.017745 -0.004449 0.015808 25.14431 5.24498 3.19813 0.017745 0.004449 0.015808 13.47318 5.24498 6.02700 -0.017745 0.004449 -0.015808 20.26292 5.81536 1.51711 -0.005025 0.009263 -0.002608 18.35457 5.81536 7.70802 0.005025 0.009263 0.002608 8.48479 2.18001 7.75933 0.005025 -0.009263 0.002608 10.39315 2.18001 1.56842 -0.005025 -0.009263 -0.002608 19.74318 2.24860 6.13732 -0.002553 0.003640 -0.022301 18.87431 2.24860 3.08782 0.002553 0.003640 0.022301 9.00453 5.74677 3.13912 0.002553 -0.003640 0.022301 9.87341 5.74677 6.18862 -0.002553 -0.003640 -0.022301 3.59295 2.98150 3.17068 -0.004894 0.006122 -0.002405 15.28499 2.98150 6.15706 0.004894 0.006122 0.002405 25.15476 5.01388 6.10575 0.004894 -0.006122 0.002405 13.46273 5.01388 3.11938 -0.004894 -0.006122 -0.002405 12.23569 0.00000 7.90410 0.023792 0.000000 0.007350 6.64225 0.00000 1.42365 -0.023792 0.000000 -0.007350 1.67106 0.00000 2.15172 0.039498 0.000000 0.004783 17.20688 0.00000 7.17602 -0.039498 0.000000 -0.004783 0.25716 0.00000 2.81695 -0.002234 0.000000 -0.005036 18.62078 0.00000 6.51079 0.002234 0.000000 0.005036 10.89173 0.00000 7.02481 -0.011991 0.000000 -0.010543 7.98621 0.00000 2.30293 0.011991 0.000000 0.010543 9.38005 0.00000 7.39012 0.011466 0.000000 -0.010052 9.49789 0.00000 1.93762 -0.011466 0.000000 0.010052 4.23099 2.44458 6.80273 0.014686 -0.005218 0.016624 14.64695 2.44458 2.52501 -0.014686 -0.005218 -0.016624 24.51673 5.55079 2.47371 -0.014686 0.005218 -0.016624 14.10076 5.55079 6.75143 0.014686 0.005218 0.016624 3.08175 1.94237 5.83369 0.002485 0.003452 0.003561 15.79619 1.94237 3.49405 -0.002485 0.003452 -0.003561 25.66597 6.05300 3.44275 -0.002485 -0.003452 -0.003561 12.95152 6.05300 5.78239 0.002485 -0.003452 0.003561 21.14051 5.76233 1.06679 0.009447 -0.000375 -0.001927 17.47698 5.76233 8.15835 -0.009447 -0.000375 0.001927 7.60720 2.23304 8.20965 -0.009447 0.000375 0.001927 11.27074 2.23304 1.11809 0.009447 0.000375 -0.001927 20.47430 6.26612 2.37129 -0.006762 -0.003444 0.005302 18.14319 6.26612 6.85385 0.006762 -0.003444 -0.005302 8.27342 1.72925 6.90515 0.006762 0.003444 -0.005302 10.60452 1.72925 2.42259 -0.006762 0.003444 0.005302 20.34043 2.29982 5.36700 -0.000144 0.015049 -0.004718 18.27706 2.29982 3.85814 0.000144 0.015049 0.004718 8.40729 5.69555 3.90944 0.000144 -0.015049 0.004718 10.47065 5.69555 5.41830 -0.000144 -0.015049 -0.004718 20.18610 1.69128 6.81389 0.013211 -0.006101 -0.000008 18.43139 1.69128 2.41124 -0.013211 -0.006101 0.000008 8.56161 6.30410 2.46254 -0.013211 0.006101 0.000008 10.31633 6.30410 6.86520 0.013211 0.006101 -0.000008 3.67900 1.99883 3.09123 0.004858 -0.014430 0.002417 15.19895 1.99883 6.23652 -0.004858 -0.014430 -0.002417 25.06872 5.99655 6.18521 -0.004858 0.014430 -0.002417 13.54877 5.99655 3.03992 0.004858 0.014430 0.002417 22.49134 3.18549 2.59076 -0.002838 0.010773 -0.003690 16.12615 3.18549 6.63437 0.002838 0.010773 0.003690 6.25637 4.80989 6.68568 0.002838 -0.010773 0.003690 12.62157 4.80989 2.64206 -0.002838 -0.010773 -0.003690 13.18444 0.00000 7.60884 -0.009110 0.000000 -0.011733 5.69350 0.00000 1.71890 0.009110 0.000000 0.011733 12.21130 0.00000 8.88601 -0.001925 0.000000 -0.016287 6.66665 0.00000 0.44173 0.001925 0.000000 0.016287 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2159428815 eV energy without entropy= -689.2159428815 energy(sigma->0) = -689.21594288 d Force = 0.3186708E-03[ 0.292E-03, 0.346E-03] d Energy = 0.3567884E-03-0.381E-04 d Force =-0.1714769E+00[-0.171E+00,-0.172E+00] d Ewald =-0.7006224E+00 0.529E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000357 1 .order -0.000342 -0.000371 -0.000314 (g-gl).g = 0.324E-02 g.g = 0.301E-02 gl.gl = 0.226E-02 g(Force) = 0.289E-02 g(Stress)= 0.120E-03 ortho =-0.222E-03 gamma = 1.43649 trial = 0.13802 opt step = 0.55207 (harmonic = 0.90012) maximal distance =0.00295487 next E = -689.216795 (d E = -0.00121) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3839038E-02 (-0.2507562E-01) number of electron 559.9999943 magnetization augmentation part 35.1204293 magnetization free energy = -0.676506919884E+03 energy without entropy= -0.676506919884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2902049E-03 (-0.5993640E-03) number of electron 559.9999943 magnetization augmentation part 35.1133152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9807 0.9807 free energy = -0.676507210089E+03 energy without entropy= -0.676507210089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3862315E-04 (-0.2347017E-04) number of electron 559.9999943 magnetization augmentation part 35.1119094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3240 1.0801 1.5679 free energy = -0.676507171466E+03 energy without entropy= -0.676507171466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.9405230E-05 (-0.8483733E-05) number of electron 559.9999943 magnetization augmentation part 35.1119094 magnetization free energy = -0.676507162061E+03 energy without entropy= -0.676507162061E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2638 2 -35.2638 3 -34.9032 4 -34.9032 5 -34.8122 6 -34.8122 7 -34.8122 8 -34.8122 9 -38.9003 10 -38.9476 11 -38.8418 12 -38.8418 13 -38.8261 14 -38.8261 15 -38.8261 16 -38.8261 17 -95.0202 18 -95.0202 19 -95.0202 20 -95.0202 21 -94.6876 22 -94.6876 23 -94.6876 24 -94.6876 25 -93.7562 26 -93.7562 27 -93.2167 28 -93.2167 29 -93.0887 30 -93.0887 31 -93.0887 32 -93.0887 33 -74.2713 34 -74.2713 35 -74.2713 36 -74.2713 37 -74.5428 38 -74.5428 39 -74.5428 40 -74.5428 41 -74.4955 42 -74.4955 43 -74.4955 44 -74.4955 45 -74.7010 46 -74.7010 47 -74.7010 48 -74.7010 49 -74.4048 50 -74.4048 51 -74.4048 52 -74.4048 53 -74.3587 54 -74.3587 55 -74.3587 56 -74.3587 57 -74.5997 58 -74.5997 59 -74.5997 60 -74.5997 61 -74.0263 62 -74.0263 63 -74.0263 64 -74.0263 65 -75.0260 66 -75.0260 67 -74.6750 68 -74.6750 69 -74.9384 70 -74.9384 71 -74.9384 72 -74.9384 73 -74.6969 74 -74.6969 75 -74.6969 76 -74.6969 77 -75.2569 78 -75.2569 79 -75.2569 80 -75.2569 81 -74.9417 82 -74.9417 83 -74.9417 84 -74.9417 85 -74.9217 86 -74.9217 87 -38.5354 88 -38.5354 89 -38.9489 90 -38.9489 91 -37.8152 92 -37.8152 93 -38.7590 94 -38.7590 95 -38.0707 96 -38.0708 97 -38.0707 98 -38.0708 99 -38.4052 100 -38.4053 101 -38.4052 102 -38.4053 103 -38.1028 104 -38.1029 105 -38.1028 106 -38.1029 107 -38.3121 108 -38.3122 109 -38.3121 110 -38.3122 111 -38.9473 112 -38.9473 113 -38.9473 114 -38.9473 115 -38.7619 116 -38.7618 117 -38.7619 118 -38.7618 119 -38.4346 120 -38.4346 121 -38.4346 122 -38.4346 123 -38.2443 124 -38.2443 125 -38.2443 126 -38.2443 127 -38.4208 128 -38.4208 129 -38.5615 130 -38.5615 E-fermi : -0.0434 XC(G=0): -8.6681 alpha+bet : -7.9178 Fermi energy: -0.0434214995 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9883 2.00000 2 -27.9883 2.00000 3 -27.6463 2.00000 4 -27.6462 2.00000 5 -27.5500 2.00000 6 -27.5500 2.00000 7 -27.5436 2.00000 8 -27.5435 2.00000 9 -23.4689 2.00000 10 -23.4593 2.00000 11 -23.3998 2.00000 12 -23.3965 2.00000 13 -23.1227 2.00000 14 -23.1172 2.00000 15 -23.0628 2.00000 16 -23.0580 2.00000 17 -20.0136 2.00000 18 -19.9804 2.00000 19 -19.9476 2.00000 20 -19.9088 2.00000 21 -19.7787 2.00000 22 -19.7565 2.00000 23 -19.7354 2.00000 24 -19.7341 2.00000 25 -19.6979 2.00000 26 -19.6713 2.00000 27 -19.6345 2.00000 28 -19.6321 2.00000 29 -19.5585 2.00000 30 -19.5513 2.00000 31 -19.5421 2.00000 32 -19.5361 2.00000 33 -19.5305 2.00000 34 -19.5006 2.00000 35 -19.4966 2.00000 36 -19.4867 2.00000 37 -19.3083 2.00000 38 -19.2759 2.00000 39 -19.2281 2.00000 40 -19.2262 2.00000 41 -19.2153 2.00000 42 -19.2048 2.00000 43 -19.1836 2.00000 44 -19.1832 2.00000 45 -19.1758 2.00000 46 -19.1700 2.00000 47 -19.1160 2.00000 48 -19.1031 2.00000 49 -19.0858 2.00000 50 -19.0510 2.00000 51 -18.9626 2.00000 52 -18.9273 2.00000 53 -18.9232 2.00000 54 -18.9182 2.00000 55 -18.8787 2.00000 56 -18.8634 2.00000 57 -18.8629 2.00000 58 -18.8599 2.00000 59 -18.8254 2.00000 60 -18.8049 2.00000 61 -18.7690 2.00000 62 -18.7449 2.00000 63 -13.4327 2.00000 64 -13.4312 2.00000 65 -12.8709 2.00000 66 -12.8652 2.00000 67 -12.8082 2.00000 68 -12.8051 2.00000 69 -12.7272 2.00000 70 -12.7247 2.00000 71 -11.5016 2.00000 72 -11.5015 2.00000 73 -11.4946 2.00000 74 -11.4923 2.00000 75 -11.4624 2.00000 76 -11.4624 2.00000 77 -11.1842 2.00000 78 -11.1794 2.00000 79 -11.1601 2.00000 80 -11.1546 2.00000 81 -11.1531 2.00000 82 -11.1495 2.00000 83 -11.1296 2.00000 84 -11.1251 2.00000 85 -11.0995 2.00000 86 -11.0956 2.00000 87 -11.0699 2.00000 88 -11.0660 2.00000 89 -11.0468 2.00000 90 -11.0424 2.00000 91 -11.0403 2.00000 92 -11.0401 2.00000 93 -11.0304 2.00000 94 -11.0284 2.00000 95 -9.4881 2.00000 96 -9.3104 2.00000 97 -9.2823 2.00000 98 -9.1051 2.00000 99 -9.0624 2.00000 100 -8.8215 2.00000 101 -8.8141 2.00000 102 -8.6654 2.00000 103 -8.0835 2.00000 104 -7.9255 2.00000 105 -7.8605 2.00000 106 -7.7043 2.00000 107 -7.7007 2.00000 108 -7.6715 2.00000 109 -7.6468 2.00000 110 -7.6121 2.00000 111 -7.5928 2.00000 112 -7.5234 2.00000 113 -7.4836 2.00000 114 -7.4587 2.00000 115 -7.4414 2.00000 116 -7.4355 2.00000 117 -7.4049 2.00000 118 -7.3432 2.00000 119 -7.3309 2.00000 120 -7.3018 2.00000 121 -7.2566 2.00000 122 -7.1842 2.00000 123 -7.1759 2.00000 124 -7.0648 2.00000 125 -7.0284 2.00000 126 -6.9699 2.00000 127 -6.9639 2.00000 128 -6.8575 2.00000 129 -6.7905 2.00000 130 -6.7452 2.00000 131 -6.6522 2.00000 132 -6.6499 2.00000 133 -6.6372 2.00000 134 -6.5953 2.00000 135 -6.5680 2.00000 136 -6.5242 2.00000 137 -6.3771 2.00000 138 -6.3713 2.00000 139 -6.3411 2.00000 140 -6.2423 2.00000 141 -6.2176 2.00000 142 -6.2019 2.00000 143 -6.0954 2.00000 144 -6.0856 2.00000 145 -5.9405 2.00000 146 -5.9399 2.00000 147 -5.7504 2.00000 148 -5.7079 2.00000 149 -5.3531 2.00000 150 -5.3166 2.00000 151 -5.1742 2.00000 152 -5.1494 2.00000 153 -4.9467 2.00000 154 -4.8655 2.00000 155 -4.8619 2.00000 156 -4.8560 2.00000 157 -4.7805 2.00000 158 -4.6864 2.00000 159 -4.6279 2.00000 160 -4.5929 2.00000 161 -4.5831 2.00000 162 -4.5271 2.00000 163 -4.4465 2.00000 164 -4.4283 2.00000 165 -4.3369 2.00000 166 -4.3027 2.00000 167 -4.1408 2.00000 168 -4.1267 2.00000 169 -3.8235 2.00000 170 -3.7512 2.00000 171 -3.7380 2.00000 172 -3.7046 2.00000 173 -3.6505 2.00000 174 -3.6092 2.00000 175 -3.5379 2.00000 176 -3.5010 2.00000 177 -3.4749 2.00000 178 -3.4520 2.00000 179 -3.4244 2.00000 180 -3.3613 2.00000 181 -3.2778 2.00000 182 -3.2658 2.00000 183 -3.2479 2.00000 184 -3.2348 2.00000 185 -3.2100 2.00000 186 -3.1906 2.00000 187 -3.1867 2.00000 188 -3.1453 2.00000 189 -3.1349 2.00000 190 -3.1024 2.00000 191 -3.0711 2.00000 192 -2.9983 2.00000 193 -2.9832 2.00000 194 -2.9759 2.00000 195 -2.9139 2.00000 196 -2.8657 2.00000 197 -2.8348 2.00000 198 -2.8331 2.00000 199 -2.8228 2.00000 200 -2.7575 2.00000 201 -2.7468 2.00000 202 -2.6877 2.00000 203 -2.5854 2.00000 204 -2.5741 2.00000 205 -2.5613 2.00000 206 -2.5310 2.00000 207 -2.5260 2.00000 208 -2.5034 2.00000 209 -2.4060 2.00000 210 -2.3855 2.00000 211 -2.3276 2.00000 212 -2.2908 2.00000 213 -2.2739 2.00000 214 -2.2455 2.00000 215 -2.2299 2.00000 216 -2.2230 2.00000 217 -2.1587 2.00000 218 -2.1259 2.00000 219 -2.0818 2.00000 220 -2.0115 2.00000 221 -1.9637 2.00000 222 -1.9530 2.00000 223 -1.9060 2.00000 224 -1.7755 2.00000 225 -1.7752 2.00000 226 -1.7525 2.00000 227 -1.7409 2.00000 228 -1.7036 2.00000 229 -1.5908 2.00000 230 -1.5794 2.00000 231 -1.5511 2.00000 232 -1.5416 2.00000 233 -1.5060 2.00000 234 -1.4938 2.00000 235 -1.4116 2.00000 236 -1.3889 2.00000 237 -1.3337 2.00000 238 -1.2776 2.00000 239 -1.2594 2.00000 240 -1.2340 2.00000 241 -1.2161 2.00000 242 -1.1968 2.00000 243 -1.1943 2.00000 244 -1.1896 2.00000 245 -1.1454 2.00000 246 -1.0989 2.00000 247 -1.0925 2.00000 248 -1.0662 2.00000 249 -1.0597 2.00000 250 -1.0493 2.00000 251 -1.0426 2.00000 252 -0.9749 2.00000 253 -0.9735 2.00000 254 -0.9599 2.00000 255 -0.9506 2.00000 256 -0.9208 2.00000 257 -0.9108 2.00000 258 -0.8843 2.00000 259 -0.8815 2.00000 260 -0.8693 2.00000 261 -0.8540 2.00000 262 -0.8519 2.00000 263 -0.8368 2.00000 264 -0.8245 2.00000 265 -0.8126 2.00000 266 -0.8101 2.00000 267 -0.7438 2.00000 268 -0.7344 2.00000 269 -0.7107 2.00000 270 -0.7101 2.00000 271 -0.6666 2.00000 272 -0.6502 2.00000 273 -0.6466 2.00000 274 -0.6441 2.00000 275 -0.5726 2.00000 276 -0.5545 2.00000 277 -0.5429 2.00000 278 -0.5413 2.00000 279 -0.3599 2.00000 280 -0.3464 2.00000 281 4.6548 0.00000 282 5.7844 0.00000 283 6.0064 0.00000 284 6.2886 0.00000 285 6.4087 0.00000 286 6.5942 0.00000 287 6.6318 0.00000 288 6.7210 0.00000 289 6.8754 0.00000 290 6.9306 0.00000 291 7.0765 0.00000 292 7.1407 0.00000 293 7.1427 0.00000 294 7.2189 0.00000 295 7.3157 0.00000 296 7.3256 0.00000 297 7.3719 0.00000 298 7.4231 0.00000 299 7.6093 0.00000 300 7.6574 0.00000 301 7.6689 0.00000 302 7.6974 0.00000 303 7.7793 0.00000 304 7.7795 0.00000 305 7.7799 0.00000 306 7.8139 0.00000 307 7.8272 0.00000 308 7.9097 0.00000 309 7.9371 0.00000 310 7.9990 0.00000 311 8.0112 0.00000 312 8.0244 0.00000 313 8.0398 0.00000 314 8.0909 0.00000 315 8.1385 0.00000 316 8.1517 0.00000 317 8.1543 0.00000 318 8.1754 0.00000 319 8.2107 0.00000 320 8.2703 0.00000 321 8.2714 0.00000 322 8.2793 0.00000 323 8.3352 0.00000 324 8.4280 0.00000 325 8.4295 0.00000 326 8.4370 0.00000 327 8.4735 0.00000 328 8.4992 0.00000 329 8.5265 0.00000 330 8.6096 0.00000 331 8.6631 0.00000 332 8.6786 0.00000 333 8.6832 0.00000 334 8.6943 0.00000 335 8.7379 0.00000 336 8.7677 0.00000 337 8.7967 0.00000 338 8.7987 0.00000 339 8.9251 0.00000 340 8.9324 0.00000 341 8.9366 0.00000 342 8.9611 0.00000 343 8.9903 0.00000 344 9.0110 0.00000 345 9.0430 0.00000 346 9.0490 0.00000 347 9.1215 0.00000 348 9.1627 0.00000 349 9.1800 0.00000 350 9.2082 0.00000 351 9.2220 0.00000 352 9.2591 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9883 2.00000 2 -27.9883 2.00000 3 -27.6463 2.00000 4 -27.6462 2.00000 5 -27.5500 2.00000 6 -27.5500 2.00000 7 -27.5436 2.00000 8 -27.5436 2.00000 9 -23.4681 2.00000 10 -23.4601 2.00000 11 -23.4006 2.00000 12 -23.3957 2.00000 13 -23.1232 2.00000 14 -23.1166 2.00000 15 -23.0622 2.00000 16 -23.0586 2.00000 17 -20.0134 2.00000 18 -19.9807 2.00000 19 -19.9471 2.00000 20 -19.9096 2.00000 21 -19.7761 2.00000 22 -19.7557 2.00000 23 -19.7375 2.00000 24 -19.7349 2.00000 25 -19.6980 2.00000 26 -19.6701 2.00000 27 -19.6349 2.00000 28 -19.6342 2.00000 29 -19.5567 2.00000 30 -19.5530 2.00000 31 -19.5462 2.00000 32 -19.5333 2.00000 33 -19.5280 2.00000 34 -19.5028 2.00000 35 -19.4912 2.00000 36 -19.4899 2.00000 37 -19.3055 2.00000 38 -19.2784 2.00000 39 -19.2322 2.00000 40 -19.2219 2.00000 41 -19.2172 2.00000 42 -19.2067 2.00000 43 -19.1874 2.00000 44 -19.1805 2.00000 45 -19.1744 2.00000 46 -19.1685 2.00000 47 -19.1104 2.00000 48 -19.1086 2.00000 49 -19.0789 2.00000 50 -19.0566 2.00000 51 -18.9622 2.00000 52 -18.9274 2.00000 53 -18.9240 2.00000 54 -18.9184 2.00000 55 -18.8793 2.00000 56 -18.8625 2.00000 57 -18.8623 2.00000 58 -18.8601 2.00000 59 -18.8254 2.00000 60 -18.8049 2.00000 61 -18.7691 2.00000 62 -18.7450 2.00000 63 -13.4320 2.00000 64 -13.4319 2.00000 65 -12.8685 2.00000 66 -12.8678 2.00000 67 -12.8069 2.00000 68 -12.8064 2.00000 69 -12.7260 2.00000 70 -12.7255 2.00000 71 -11.5019 2.00000 72 -11.5015 2.00000 73 -11.4939 2.00000 74 -11.4930 2.00000 75 -11.4625 2.00000 76 -11.4623 2.00000 77 -11.1821 2.00000 78 -11.1820 2.00000 79 -11.1599 2.00000 80 -11.1597 2.00000 81 -11.1481 2.00000 82 -11.1480 2.00000 83 -11.1285 2.00000 84 -11.1283 2.00000 85 -11.0972 2.00000 86 -11.0971 2.00000 87 -11.0679 2.00000 88 -11.0678 2.00000 89 -11.0451 2.00000 90 -11.0446 2.00000 91 -11.0405 2.00000 92 -11.0403 2.00000 93 -11.0293 2.00000 94 -11.0293 2.00000 95 -9.4793 2.00000 96 -9.3320 2.00000 97 -9.2690 2.00000 98 -9.1354 2.00000 99 -9.0074 2.00000 100 -8.8733 2.00000 101 -8.7861 2.00000 102 -8.6689 2.00000 103 -8.0704 2.00000 104 -7.9505 2.00000 105 -7.8624 2.00000 106 -7.6997 2.00000 107 -7.6903 2.00000 108 -7.6691 2.00000 109 -7.6391 2.00000 110 -7.6324 2.00000 111 -7.5624 2.00000 112 -7.5501 2.00000 113 -7.4832 2.00000 114 -7.4418 2.00000 115 -7.4317 2.00000 116 -7.4292 2.00000 117 -7.3828 2.00000 118 -7.3755 2.00000 119 -7.3210 2.00000 120 -7.3110 2.00000 121 -7.2449 2.00000 122 -7.1918 2.00000 123 -7.1564 2.00000 124 -7.0864 2.00000 125 -7.0175 2.00000 126 -6.9960 2.00000 127 -6.9716 2.00000 128 -6.9298 2.00000 129 -6.7425 2.00000 130 -6.7177 2.00000 131 -6.6822 2.00000 132 -6.6477 2.00000 133 -6.6115 2.00000 134 -6.5746 2.00000 135 -6.5583 2.00000 136 -6.5228 2.00000 137 -6.4231 2.00000 138 -6.3513 2.00000 139 -6.3438 2.00000 140 -6.2364 2.00000 141 -6.2280 2.00000 142 -6.2025 2.00000 143 -6.0902 2.00000 144 -6.0879 2.00000 145 -5.9479 2.00000 146 -5.9306 2.00000 147 -5.7409 2.00000 148 -5.7175 2.00000 149 -5.3426 2.00000 150 -5.3237 2.00000 151 -5.1961 2.00000 152 -5.1454 2.00000 153 -4.9166 2.00000 154 -4.9008 2.00000 155 -4.8556 2.00000 156 -4.7996 2.00000 157 -4.7713 2.00000 158 -4.7321 2.00000 159 -4.6091 2.00000 160 -4.5917 2.00000 161 -4.5699 2.00000 162 -4.5510 2.00000 163 -4.4419 2.00000 164 -4.4316 2.00000 165 -4.3297 2.00000 166 -4.3276 2.00000 167 -4.1495 2.00000 168 -4.1217 2.00000 169 -3.8338 2.00000 170 -3.7660 2.00000 171 -3.7176 2.00000 172 -3.7011 2.00000 173 -3.6423 2.00000 174 -3.6130 2.00000 175 -3.5597 2.00000 176 -3.5180 2.00000 177 -3.4676 2.00000 178 -3.4574 2.00000 179 -3.4106 2.00000 180 -3.3824 2.00000 181 -3.2716 2.00000 182 -3.2547 2.00000 183 -3.2347 2.00000 184 -3.2280 2.00000 185 -3.1924 2.00000 186 -3.1791 2.00000 187 -3.1741 2.00000 188 -3.1713 2.00000 189 -3.1343 2.00000 190 -3.1035 2.00000 191 -3.0741 2.00000 192 -2.9925 2.00000 193 -2.9855 2.00000 194 -2.9560 2.00000 195 -2.9272 2.00000 196 -2.8935 2.00000 197 -2.8754 2.00000 198 -2.8296 2.00000 199 -2.7995 2.00000 200 -2.7387 2.00000 201 -2.7141 2.00000 202 -2.7034 2.00000 203 -2.5779 2.00000 204 -2.5663 2.00000 205 -2.5522 2.00000 206 -2.5382 2.00000 207 -2.5254 2.00000 208 -2.5093 2.00000 209 -2.4172 2.00000 210 -2.3812 2.00000 211 -2.3124 2.00000 212 -2.3103 2.00000 213 -2.2593 2.00000 214 -2.2515 2.00000 215 -2.2183 2.00000 216 -2.2101 2.00000 217 -2.1670 2.00000 218 -2.1313 2.00000 219 -2.1169 2.00000 220 -1.9975 2.00000 221 -1.9744 2.00000 222 -1.9462 2.00000 223 -1.8952 2.00000 224 -1.7850 2.00000 225 -1.7818 2.00000 226 -1.7507 2.00000 227 -1.7308 2.00000 228 -1.7199 2.00000 229 -1.5861 2.00000 230 -1.5837 2.00000 231 -1.5384 2.00000 232 -1.5337 2.00000 233 -1.5174 2.00000 234 -1.4634 2.00000 235 -1.4111 2.00000 236 -1.4035 2.00000 237 -1.3340 2.00000 238 -1.2760 2.00000 239 -1.2732 2.00000 240 -1.2254 2.00000 241 -1.2239 2.00000 242 -1.1979 2.00000 243 -1.1890 2.00000 244 -1.1719 2.00000 245 -1.1389 2.00000 246 -1.1172 2.00000 247 -1.1005 2.00000 248 -1.0896 2.00000 249 -1.0548 2.00000 250 -1.0273 2.00000 251 -1.0208 2.00000 252 -1.0121 2.00000 253 -0.9849 2.00000 254 -0.9642 2.00000 255 -0.9358 2.00000 256 -0.9262 2.00000 257 -0.9229 2.00000 258 -0.8957 2.00000 259 -0.8905 2.00000 260 -0.8656 2.00000 261 -0.8610 2.00000 262 -0.8250 2.00000 263 -0.8201 2.00000 264 -0.8015 2.00000 265 -0.7937 2.00000 266 -0.7791 2.00000 267 -0.7718 2.00000 268 -0.7443 2.00000 269 -0.7224 2.00000 270 -0.7205 2.00000 271 -0.6836 2.00000 272 -0.6562 2.00000 273 -0.6541 2.00000 274 -0.6352 2.00000 275 -0.5761 2.00000 276 -0.5649 2.00000 277 -0.5616 2.00000 278 -0.4876 2.00000 279 -0.3685 2.00000 280 -0.3576 2.00000 281 5.0024 0.00000 282 5.1824 0.00000 283 6.1041 0.00000 284 6.1914 0.00000 285 6.4214 0.00000 286 6.6098 0.00000 287 6.6491 0.00000 288 6.7828 0.00000 289 6.9262 0.00000 290 7.0354 0.00000 291 7.1100 0.00000 292 7.2012 0.00000 293 7.2818 0.00000 294 7.2983 0.00000 295 7.3170 0.00000 296 7.3648 0.00000 297 7.3882 0.00000 298 7.4984 0.00000 299 7.5619 0.00000 300 7.5629 0.00000 301 7.6314 0.00000 302 7.6331 0.00000 303 7.7174 0.00000 304 7.7699 0.00000 305 7.7781 0.00000 306 7.8022 0.00000 307 7.8811 0.00000 308 7.9130 0.00000 309 7.9142 0.00000 310 7.9577 0.00000 311 7.9610 0.00000 312 8.0050 0.00000 313 8.0398 0.00000 314 8.0505 0.00000 315 8.0858 0.00000 316 8.0986 0.00000 317 8.1450 0.00000 318 8.1991 0.00000 319 8.2147 0.00000 320 8.2507 0.00000 321 8.3081 0.00000 322 8.3212 0.00000 323 8.3577 0.00000 324 8.3965 0.00000 325 8.4438 0.00000 326 8.4616 0.00000 327 8.4870 0.00000 328 8.4936 0.00000 329 8.5277 0.00000 330 8.5388 0.00000 331 8.5786 0.00000 332 8.6408 0.00000 333 8.6524 0.00000 334 8.7165 0.00000 335 8.7294 0.00000 336 8.7974 0.00000 337 8.8020 0.00000 338 8.8485 0.00000 339 8.8664 0.00000 340 8.9403 0.00000 341 8.9470 0.00000 342 8.9845 0.00000 343 8.9875 0.00000 344 9.0169 0.00000 345 9.0265 0.00000 346 9.0408 0.00000 347 9.1377 0.00000 348 9.1823 0.00000 349 9.1969 0.00000 350 9.2081 0.00000 351 9.2182 0.00000 352 9.2583 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9883 2.00000 2 -27.9883 2.00000 3 -27.6463 2.00000 4 -27.6462 2.00000 5 -27.5500 2.00000 6 -27.5500 2.00000 7 -27.5436 2.00000 8 -27.5435 2.00000 9 -23.4673 2.00000 10 -23.4609 2.00000 11 -23.4015 2.00000 12 -23.3948 2.00000 13 -23.1237 2.00000 14 -23.1161 2.00000 15 -23.0617 2.00000 16 -23.0592 2.00000 17 -20.0140 2.00000 18 -19.9800 2.00000 19 -19.9473 2.00000 20 -19.9093 2.00000 21 -19.7735 2.00000 22 -19.7560 2.00000 23 -19.7390 2.00000 24 -19.7363 2.00000 25 -19.6985 2.00000 26 -19.6687 2.00000 27 -19.6368 2.00000 28 -19.6346 2.00000 29 -19.5542 2.00000 30 -19.5528 2.00000 31 -19.5522 2.00000 32 -19.5309 2.00000 33 -19.5250 2.00000 34 -19.5054 2.00000 35 -19.4913 2.00000 36 -19.4887 2.00000 37 -19.3017 2.00000 38 -19.2807 2.00000 39 -19.2376 2.00000 40 -19.2209 2.00000 41 -19.2161 2.00000 42 -19.2082 2.00000 43 -19.1897 2.00000 44 -19.1766 2.00000 45 -19.1742 2.00000 46 -19.1691 2.00000 47 -19.1130 2.00000 48 -19.1019 2.00000 49 -19.0745 2.00000 50 -19.0635 2.00000 51 -18.9626 2.00000 52 -18.9265 2.00000 53 -18.9242 2.00000 54 -18.9192 2.00000 55 -18.8799 2.00000 56 -18.8618 2.00000 57 -18.8611 2.00000 58 -18.8609 2.00000 59 -18.8254 2.00000 60 -18.8049 2.00000 61 -18.7693 2.00000 62 -18.7451 2.00000 63 -13.4327 2.00000 64 -13.4312 2.00000 65 -12.8706 2.00000 66 -12.8658 2.00000 67 -12.8075 2.00000 68 -12.8054 2.00000 69 -12.7275 2.00000 70 -12.7241 2.00000 71 -11.5023 2.00000 72 -11.5013 2.00000 73 -11.4937 2.00000 74 -11.4932 2.00000 75 -11.4625 2.00000 76 -11.4623 2.00000 77 -11.1840 2.00000 78 -11.1796 2.00000 79 -11.1597 2.00000 80 -11.1556 2.00000 81 -11.1538 2.00000 82 -11.1489 2.00000 83 -11.1304 2.00000 84 -11.1245 2.00000 85 -11.0990 2.00000 86 -11.0966 2.00000 87 -11.0702 2.00000 88 -11.0656 2.00000 89 -11.0473 2.00000 90 -11.0418 2.00000 91 -11.0411 2.00000 92 -11.0396 2.00000 93 -11.0304 2.00000 94 -11.0285 2.00000 95 -9.4880 2.00000 96 -9.3043 2.00000 97 -9.2730 2.00000 98 -9.1213 2.00000 99 -9.0349 2.00000 100 -8.8595 2.00000 101 -8.8491 2.00000 102 -8.6145 2.00000 103 -8.0752 2.00000 104 -7.9395 2.00000 105 -7.8678 2.00000 106 -7.7222 2.00000 107 -7.6955 2.00000 108 -7.6660 2.00000 109 -7.6400 2.00000 110 -7.6142 2.00000 111 -7.6127 2.00000 112 -7.4929 2.00000 113 -7.4595 2.00000 114 -7.4555 2.00000 115 -7.4401 2.00000 116 -7.4240 2.00000 117 -7.3942 2.00000 118 -7.3532 2.00000 119 -7.3156 2.00000 120 -7.2992 2.00000 121 -7.2435 2.00000 122 -7.2226 2.00000 123 -7.1964 2.00000 124 -7.0877 2.00000 125 -7.0207 2.00000 126 -6.9725 2.00000 127 -6.9586 2.00000 128 -6.8873 2.00000 129 -6.8197 2.00000 130 -6.7524 2.00000 131 -6.6404 2.00000 132 -6.6308 2.00000 133 -6.6112 2.00000 134 -6.5655 2.00000 135 -6.5403 2.00000 136 -6.5370 2.00000 137 -6.4232 2.00000 138 -6.3643 2.00000 139 -6.3489 2.00000 140 -6.2324 2.00000 141 -6.2260 2.00000 142 -6.1955 2.00000 143 -6.0996 2.00000 144 -6.0818 2.00000 145 -5.9582 2.00000 146 -5.9180 2.00000 147 -5.7317 2.00000 148 -5.7273 2.00000 149 -5.3727 2.00000 150 -5.2751 2.00000 151 -5.2177 2.00000 152 -5.1420 2.00000 153 -4.9435 2.00000 154 -4.9018 2.00000 155 -4.8147 2.00000 156 -4.7944 2.00000 157 -4.7901 2.00000 158 -4.6866 2.00000 159 -4.6614 2.00000 160 -4.5800 2.00000 161 -4.5550 2.00000 162 -4.5455 2.00000 163 -4.5107 2.00000 164 -4.3740 2.00000 165 -4.3440 2.00000 166 -4.3338 2.00000 167 -4.1547 2.00000 168 -4.1167 2.00000 169 -3.8488 2.00000 170 -3.7417 2.00000 171 -3.7384 2.00000 172 -3.6948 2.00000 173 -3.6431 2.00000 174 -3.6334 2.00000 175 -3.5198 2.00000 176 -3.5075 2.00000 177 -3.4994 2.00000 178 -3.4243 2.00000 179 -3.4101 2.00000 180 -3.4053 2.00000 181 -3.2953 2.00000 182 -3.2720 2.00000 183 -3.2360 2.00000 184 -3.2195 2.00000 185 -3.1976 2.00000 186 -3.1781 2.00000 187 -3.1690 2.00000 188 -3.1599 2.00000 189 -3.1055 2.00000 190 -3.1007 2.00000 191 -3.0818 2.00000 192 -3.0175 2.00000 193 -3.0012 2.00000 194 -2.9419 2.00000 195 -2.9159 2.00000 196 -2.8851 2.00000 197 -2.8626 2.00000 198 -2.8159 2.00000 199 -2.7925 2.00000 200 -2.7335 2.00000 201 -2.7333 2.00000 202 -2.6807 2.00000 203 -2.5863 2.00000 204 -2.5752 2.00000 205 -2.5591 2.00000 206 -2.5453 2.00000 207 -2.5284 2.00000 208 -2.4917 2.00000 209 -2.4291 2.00000 210 -2.3795 2.00000 211 -2.3324 2.00000 212 -2.2751 2.00000 213 -2.2691 2.00000 214 -2.2588 2.00000 215 -2.2078 2.00000 216 -2.2044 2.00000 217 -2.2004 2.00000 218 -2.1094 2.00000 219 -2.0730 2.00000 220 -2.0254 2.00000 221 -1.9593 2.00000 222 -1.9559 2.00000 223 -1.9090 2.00000 224 -1.7964 2.00000 225 -1.7724 2.00000 226 -1.7698 2.00000 227 -1.7495 2.00000 228 -1.7061 2.00000 229 -1.5919 2.00000 230 -1.5685 2.00000 231 -1.5419 2.00000 232 -1.5234 2.00000 233 -1.5222 2.00000 234 -1.4577 2.00000 235 -1.4090 2.00000 236 -1.3982 2.00000 237 -1.3461 2.00000 238 -1.2736 2.00000 239 -1.2638 2.00000 240 -1.2592 2.00000 241 -1.2341 2.00000 242 -1.2015 2.00000 243 -1.1807 2.00000 244 -1.1758 2.00000 245 -1.1372 2.00000 246 -1.1202 2.00000 247 -1.0789 2.00000 248 -1.0721 2.00000 249 -1.0648 2.00000 250 -1.0443 2.00000 251 -1.0182 2.00000 252 -1.0029 2.00000 253 -0.9620 2.00000 254 -0.9578 2.00000 255 -0.9565 2.00000 256 -0.9119 2.00000 257 -0.9094 2.00000 258 -0.8927 2.00000 259 -0.8927 2.00000 260 -0.8882 2.00000 261 -0.8760 2.00000 262 -0.8407 2.00000 263 -0.8352 2.00000 264 -0.8077 2.00000 265 -0.7859 2.00000 266 -0.7754 2.00000 267 -0.7729 2.00000 268 -0.7183 2.00000 269 -0.7171 2.00000 270 -0.6996 2.00000 271 -0.6807 2.00000 272 -0.6805 2.00000 273 -0.6549 2.00000 274 -0.6358 2.00000 275 -0.5869 2.00000 276 -0.5641 2.00000 277 -0.5623 2.00000 278 -0.4930 2.00000 279 -0.3651 2.00000 280 -0.3498 2.00000 281 5.1827 0.00000 282 5.4004 0.00000 283 5.4508 0.00000 284 5.9824 0.00000 285 6.5527 0.00000 286 6.6601 0.00000 287 6.8748 0.00000 288 6.9427 0.00000 289 6.9547 0.00000 290 7.1016 0.00000 291 7.1169 0.00000 292 7.1437 0.00000 293 7.2785 0.00000 294 7.3537 0.00000 295 7.3710 0.00000 296 7.3790 0.00000 297 7.4058 0.00000 298 7.4492 0.00000 299 7.4510 0.00000 300 7.5425 0.00000 301 7.5792 0.00000 302 7.7345 0.00000 303 7.7415 0.00000 304 7.7641 0.00000 305 7.7904 0.00000 306 7.8385 0.00000 307 7.8452 0.00000 308 7.9094 0.00000 309 7.9172 0.00000 310 7.9479 0.00000 311 7.9766 0.00000 312 7.9892 0.00000 313 8.0352 0.00000 314 8.0534 0.00000 315 8.0752 0.00000 316 8.0842 0.00000 317 8.1411 0.00000 318 8.1443 0.00000 319 8.1831 0.00000 320 8.2462 0.00000 321 8.2464 0.00000 322 8.2624 0.00000 323 8.4050 0.00000 324 8.4118 0.00000 325 8.4341 0.00000 326 8.4549 0.00000 327 8.4904 0.00000 328 8.5047 0.00000 329 8.5743 0.00000 330 8.5831 0.00000 331 8.6281 0.00000 332 8.6919 0.00000 333 8.6975 0.00000 334 8.7383 0.00000 335 8.7475 0.00000 336 8.7789 0.00000 337 8.7950 0.00000 338 8.8067 0.00000 339 8.8222 0.00000 340 8.8434 0.00000 341 8.9044 0.00000 342 8.9047 0.00000 343 8.9238 0.00000 344 9.0347 0.00000 345 9.0520 0.00000 346 9.0560 0.00000 347 9.0574 0.00000 348 9.1003 0.00000 349 9.1377 0.00000 350 9.2074 0.00000 351 9.2405 0.00000 352 9.2447 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9883 2.00000 2 -27.9883 2.00000 3 -27.6463 2.00000 4 -27.6462 2.00000 5 -27.5500 2.00000 6 -27.5500 2.00000 7 -27.5436 2.00000 8 -27.5435 2.00000 9 -23.4686 2.00000 10 -23.4590 2.00000 11 -23.3996 2.00000 12 -23.3964 2.00000 13 -23.1230 2.00000 14 -23.1175 2.00000 15 -23.0629 2.00000 16 -23.0581 2.00000 17 -20.0213 2.00000 18 -19.9900 2.00000 19 -19.9407 2.00000 20 -19.8990 2.00000 21 -19.7726 2.00000 22 -19.7643 2.00000 23 -19.7325 2.00000 24 -19.7319 2.00000 25 -19.6908 2.00000 26 -19.6770 2.00000 27 -19.6344 2.00000 28 -19.6312 2.00000 29 -19.5595 2.00000 30 -19.5519 2.00000 31 -19.5506 2.00000 32 -19.5489 2.00000 33 -19.5258 2.00000 34 -19.4955 2.00000 35 -19.4889 2.00000 36 -19.4813 2.00000 37 -19.3042 2.00000 38 -19.2747 2.00000 39 -19.2279 2.00000 40 -19.2261 2.00000 41 -19.2147 2.00000 42 -19.2047 2.00000 43 -19.1859 2.00000 44 -19.1859 2.00000 45 -19.1748 2.00000 46 -19.1583 2.00000 47 -19.1112 2.00000 48 -19.1042 2.00000 49 -19.0936 2.00000 50 -19.0558 2.00000 51 -18.9614 2.00000 52 -18.9299 2.00000 53 -18.9244 2.00000 54 -18.9209 2.00000 55 -18.8789 2.00000 56 -18.8641 2.00000 57 -18.8635 2.00000 58 -18.8627 2.00000 59 -18.8247 2.00000 60 -18.8040 2.00000 61 -18.7689 2.00000 62 -18.7449 2.00000 63 -13.4351 2.00000 64 -13.4346 2.00000 65 -12.8729 2.00000 66 -12.8677 2.00000 67 -12.7983 2.00000 68 -12.7972 2.00000 69 -12.7277 2.00000 70 -12.7234 2.00000 71 -11.5027 2.00000 72 -11.5020 2.00000 73 -11.4947 2.00000 74 -11.4928 2.00000 75 -11.4658 2.00000 76 -11.4653 2.00000 77 -11.1845 2.00000 78 -11.1797 2.00000 79 -11.1606 2.00000 80 -11.1549 2.00000 81 -11.1528 2.00000 82 -11.1494 2.00000 83 -11.1312 2.00000 84 -11.1258 2.00000 85 -11.0993 2.00000 86 -11.0955 2.00000 87 -11.0701 2.00000 88 -11.0656 2.00000 89 -11.0459 2.00000 90 -11.0426 2.00000 91 -11.0418 2.00000 92 -11.0402 2.00000 93 -11.0307 2.00000 94 -11.0280 2.00000 95 -9.4496 2.00000 96 -9.2569 2.00000 97 -9.2406 2.00000 98 -9.0917 2.00000 99 -9.0553 2.00000 100 -8.8891 2.00000 101 -8.8841 2.00000 102 -8.7251 2.00000 103 -8.0465 2.00000 104 -7.9748 2.00000 105 -7.9203 2.00000 106 -7.7009 2.00000 107 -7.6959 2.00000 108 -7.6824 2.00000 109 -7.6453 2.00000 110 -7.6075 2.00000 111 -7.5937 2.00000 112 -7.5091 2.00000 113 -7.4966 2.00000 114 -7.4548 2.00000 115 -7.4417 2.00000 116 -7.4209 2.00000 117 -7.3978 2.00000 118 -7.3384 2.00000 119 -7.3093 2.00000 120 -7.2903 2.00000 121 -7.2859 2.00000 122 -7.1893 2.00000 123 -7.1485 2.00000 124 -7.0864 2.00000 125 -7.0386 2.00000 126 -6.9347 2.00000 127 -6.9108 2.00000 128 -6.8997 2.00000 129 -6.7504 2.00000 130 -6.7269 2.00000 131 -6.6843 2.00000 132 -6.6503 2.00000 133 -6.5892 2.00000 134 -6.5840 2.00000 135 -6.5569 2.00000 136 -6.5139 2.00000 137 -6.3991 2.00000 138 -6.3445 2.00000 139 -6.2872 2.00000 140 -6.2783 2.00000 141 -6.2684 2.00000 142 -6.1609 2.00000 143 -6.1340 2.00000 144 -6.1323 2.00000 145 -5.9488 2.00000 146 -5.9294 2.00000 147 -5.7463 2.00000 148 -5.7046 2.00000 149 -5.3593 2.00000 150 -5.2877 2.00000 151 -5.1514 2.00000 152 -5.1308 2.00000 153 -4.9811 2.00000 154 -4.8851 2.00000 155 -4.8341 2.00000 156 -4.8246 2.00000 157 -4.8026 2.00000 158 -4.6707 2.00000 159 -4.6508 2.00000 160 -4.6113 2.00000 161 -4.5819 2.00000 162 -4.5619 2.00000 163 -4.4691 2.00000 164 -4.3684 2.00000 165 -4.3137 2.00000 166 -4.2759 2.00000 167 -4.2318 2.00000 168 -4.2044 2.00000 169 -3.8144 2.00000 170 -3.8041 2.00000 171 -3.7720 2.00000 172 -3.6597 2.00000 173 -3.6060 2.00000 174 -3.5739 2.00000 175 -3.5058 2.00000 176 -3.4599 2.00000 177 -3.4064 2.00000 178 -3.3622 2.00000 179 -3.3581 2.00000 180 -3.3118 2.00000 181 -3.3037 2.00000 182 -3.2681 2.00000 183 -3.2127 2.00000 184 -3.2067 2.00000 185 -3.1944 2.00000 186 -3.1860 2.00000 187 -3.1514 2.00000 188 -3.1498 2.00000 189 -3.1312 2.00000 190 -3.1145 2.00000 191 -3.0761 2.00000 192 -3.0514 2.00000 193 -3.0436 2.00000 194 -2.9772 2.00000 195 -2.9467 2.00000 196 -2.9201 2.00000 197 -2.8958 2.00000 198 -2.8709 2.00000 199 -2.8095 2.00000 200 -2.7766 2.00000 201 -2.7428 2.00000 202 -2.6670 2.00000 203 -2.6323 2.00000 204 -2.6145 2.00000 205 -2.6127 2.00000 206 -2.6034 2.00000 207 -2.5372 2.00000 208 -2.5224 2.00000 209 -2.4014 2.00000 210 -2.3881 2.00000 211 -2.3285 2.00000 212 -2.3099 2.00000 213 -2.2467 2.00000 214 -2.2424 2.00000 215 -2.2062 2.00000 216 -2.1882 2.00000 217 -2.1493 2.00000 218 -2.0315 2.00000 219 -2.0138 2.00000 220 -2.0061 2.00000 221 -1.9622 2.00000 222 -1.9467 2.00000 223 -1.8661 2.00000 224 -1.7855 2.00000 225 -1.7597 2.00000 226 -1.7554 2.00000 227 -1.7490 2.00000 228 -1.7428 2.00000 229 -1.5624 2.00000 230 -1.5585 2.00000 231 -1.5390 2.00000 232 -1.5372 2.00000 233 -1.5160 2.00000 234 -1.4827 2.00000 235 -1.4336 2.00000 236 -1.4117 2.00000 237 -1.3354 2.00000 238 -1.3025 2.00000 239 -1.2703 2.00000 240 -1.2340 2.00000 241 -1.2065 2.00000 242 -1.1938 2.00000 243 -1.1800 2.00000 244 -1.1791 2.00000 245 -1.1482 2.00000 246 -1.1157 2.00000 247 -1.0852 2.00000 248 -1.0683 2.00000 249 -1.0502 2.00000 250 -1.0369 2.00000 251 -1.0052 2.00000 252 -0.9958 2.00000 253 -0.9715 2.00000 254 -0.9482 2.00000 255 -0.9424 2.00000 256 -0.9287 2.00000 257 -0.9129 2.00000 258 -0.9123 2.00000 259 -0.8991 2.00000 260 -0.8936 2.00000 261 -0.8681 2.00000 262 -0.8611 2.00000 263 -0.8460 2.00000 264 -0.8302 2.00000 265 -0.8086 2.00000 266 -0.7942 2.00000 267 -0.7524 2.00000 268 -0.7513 2.00000 269 -0.7357 2.00000 270 -0.7240 2.00000 271 -0.7229 2.00000 272 -0.6612 2.00000 273 -0.6517 2.00000 274 -0.6452 2.00000 275 -0.5744 2.00000 276 -0.5693 2.00000 277 -0.5523 2.00000 278 -0.5352 2.00000 279 -0.3634 2.00000 280 -0.3385 2.00000 281 5.2206 0.00000 282 5.4689 0.00000 283 6.2247 0.00000 284 6.2294 0.00000 285 6.3499 0.00000 286 6.4475 0.00000 287 6.5701 0.00000 288 6.7782 0.00000 289 6.8006 0.00000 290 6.8779 0.00000 291 7.0287 0.00000 292 7.0725 0.00000 293 7.1234 0.00000 294 7.1462 0.00000 295 7.2732 0.00000 296 7.3254 0.00000 297 7.3295 0.00000 298 7.3528 0.00000 299 7.3710 0.00000 300 7.6058 0.00000 301 7.6164 0.00000 302 7.6349 0.00000 303 7.7308 0.00000 304 7.7693 0.00000 305 7.7807 0.00000 306 7.8300 0.00000 307 7.8727 0.00000 308 7.9340 0.00000 309 7.9570 0.00000 310 8.0361 0.00000 311 8.0422 0.00000 312 8.0554 0.00000 313 8.0788 0.00000 314 8.0799 0.00000 315 8.1194 0.00000 316 8.1840 0.00000 317 8.2232 0.00000 318 8.2454 0.00000 319 8.2490 0.00000 320 8.2859 0.00000 321 8.3261 0.00000 322 8.3968 0.00000 323 8.4009 0.00000 324 8.4152 0.00000 325 8.4951 0.00000 326 8.5160 0.00000 327 8.5367 0.00000 328 8.5537 0.00000 329 8.5569 0.00000 330 8.5853 0.00000 331 8.5945 0.00000 332 8.7514 0.00000 333 8.7591 0.00000 334 8.7645 0.00000 335 8.7901 0.00000 336 8.7939 0.00000 337 8.8312 0.00000 338 8.8789 0.00000 339 8.8868 0.00000 340 8.9090 0.00000 341 8.9135 0.00000 342 8.9346 0.00000 343 8.9833 0.00000 344 8.9906 0.00000 345 9.0690 0.00000 346 9.0859 0.00000 347 9.1022 0.00000 348 9.1245 0.00000 349 9.1312 0.00000 350 9.1328 0.00000 351 9.2374 0.00000 352 9.2819 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9883 2.00000 2 -27.9883 2.00000 3 -27.6463 2.00000 4 -27.6462 2.00000 5 -27.5500 2.00000 6 -27.5500 2.00000 7 -27.5436 2.00000 8 -27.5436 2.00000 9 -23.4679 2.00000 10 -23.4598 2.00000 11 -23.4005 2.00000 12 -23.3955 2.00000 13 -23.1235 2.00000 14 -23.1170 2.00000 15 -23.0624 2.00000 16 -23.0587 2.00000 17 -20.0212 2.00000 18 -19.9904 2.00000 19 -19.9407 2.00000 20 -19.8996 2.00000 21 -19.7700 2.00000 22 -19.7632 2.00000 23 -19.7350 2.00000 24 -19.7338 2.00000 25 -19.6892 2.00000 26 -19.6775 2.00000 27 -19.6344 2.00000 28 -19.6331 2.00000 29 -19.5599 2.00000 30 -19.5551 2.00000 31 -19.5502 2.00000 32 -19.5462 2.00000 33 -19.5248 2.00000 34 -19.4953 2.00000 35 -19.4924 2.00000 36 -19.4787 2.00000 37 -19.3007 2.00000 38 -19.2778 2.00000 39 -19.2321 2.00000 40 -19.2215 2.00000 41 -19.2162 2.00000 42 -19.2062 2.00000 43 -19.1888 2.00000 44 -19.1829 2.00000 45 -19.1741 2.00000 46 -19.1600 2.00000 47 -19.1087 2.00000 48 -19.1059 2.00000 49 -19.0859 2.00000 50 -19.0615 2.00000 51 -18.9629 2.00000 52 -18.9300 2.00000 53 -18.9235 2.00000 54 -18.9212 2.00000 55 -18.8795 2.00000 56 -18.8648 2.00000 57 -18.8632 2.00000 58 -18.8614 2.00000 59 -18.8248 2.00000 60 -18.8041 2.00000 61 -18.7690 2.00000 62 -18.7451 2.00000 63 -13.4350 2.00000 64 -13.4346 2.00000 65 -12.8706 2.00000 66 -12.8702 2.00000 67 -12.7980 2.00000 68 -12.7974 2.00000 69 -12.7255 2.00000 70 -12.7253 2.00000 71 -11.5027 2.00000 72 -11.5023 2.00000 73 -11.4941 2.00000 74 -11.4933 2.00000 75 -11.4657 2.00000 76 -11.4654 2.00000 77 -11.1824 2.00000 78 -11.1824 2.00000 79 -11.1600 2.00000 80 -11.1597 2.00000 81 -11.1482 2.00000 82 -11.1480 2.00000 83 -11.1298 2.00000 84 -11.1295 2.00000 85 -11.0971 2.00000 86 -11.0970 2.00000 87 -11.0679 2.00000 88 -11.0677 2.00000 89 -11.0445 2.00000 90 -11.0442 2.00000 91 -11.0413 2.00000 92 -11.0412 2.00000 93 -11.0293 2.00000 94 -11.0291 2.00000 95 -9.4500 2.00000 96 -9.2561 2.00000 97 -9.2385 2.00000 98 -9.0854 2.00000 99 -9.0572 2.00000 100 -8.8995 2.00000 101 -8.8848 2.00000 102 -8.7209 2.00000 103 -8.0448 2.00000 104 -7.9775 2.00000 105 -7.9183 2.00000 106 -7.7077 2.00000 107 -7.7063 2.00000 108 -7.6617 2.00000 109 -7.6451 2.00000 110 -7.6054 2.00000 111 -7.5731 2.00000 112 -7.5664 2.00000 113 -7.5143 2.00000 114 -7.4411 2.00000 115 -7.4212 2.00000 116 -7.3951 2.00000 117 -7.3792 2.00000 118 -7.3641 2.00000 119 -7.3032 2.00000 120 -7.2855 2.00000 121 -7.2781 2.00000 122 -7.1938 2.00000 123 -7.1613 2.00000 124 -7.0844 2.00000 125 -7.0573 2.00000 126 -6.9265 2.00000 127 -6.9005 2.00000 128 -6.8927 2.00000 129 -6.7650 2.00000 130 -6.7339 2.00000 131 -6.6893 2.00000 132 -6.6756 2.00000 133 -6.5826 2.00000 134 -6.5542 2.00000 135 -6.5504 2.00000 136 -6.5428 2.00000 137 -6.3813 2.00000 138 -6.3079 2.00000 139 -6.3039 2.00000 140 -6.2932 2.00000 141 -6.2644 2.00000 142 -6.1534 2.00000 143 -6.1486 2.00000 144 -6.1340 2.00000 145 -5.9435 2.00000 146 -5.9330 2.00000 147 -5.7340 2.00000 148 -5.7179 2.00000 149 -5.3348 2.00000 150 -5.2979 2.00000 151 -5.1584 2.00000 152 -5.1492 2.00000 153 -4.9358 2.00000 154 -4.9345 2.00000 155 -4.8353 2.00000 156 -4.8042 2.00000 157 -4.7624 2.00000 158 -4.7338 2.00000 159 -4.6168 2.00000 160 -4.5980 2.00000 161 -4.5961 2.00000 162 -4.5695 2.00000 163 -4.4317 2.00000 164 -4.4215 2.00000 165 -4.3122 2.00000 166 -4.2828 2.00000 167 -4.2367 2.00000 168 -4.1988 2.00000 169 -3.8200 2.00000 170 -3.8083 2.00000 171 -3.7643 2.00000 172 -3.6465 2.00000 173 -3.5947 2.00000 174 -3.5932 2.00000 175 -3.5166 2.00000 176 -3.4456 2.00000 177 -3.3870 2.00000 178 -3.3544 2.00000 179 -3.3505 2.00000 180 -3.3407 2.00000 181 -3.3213 2.00000 182 -3.2514 2.00000 183 -3.2299 2.00000 184 -3.2138 2.00000 185 -3.1945 2.00000 186 -3.1799 2.00000 187 -3.1674 2.00000 188 -3.1341 2.00000 189 -3.1191 2.00000 190 -3.1025 2.00000 191 -3.0741 2.00000 192 -3.0588 2.00000 193 -3.0419 2.00000 194 -2.9583 2.00000 195 -2.9410 2.00000 196 -2.9198 2.00000 197 -2.8806 2.00000 198 -2.8640 2.00000 199 -2.7870 2.00000 200 -2.7816 2.00000 201 -2.7419 2.00000 202 -2.7345 2.00000 203 -2.6369 2.00000 204 -2.6314 2.00000 205 -2.6071 2.00000 206 -2.5830 2.00000 207 -2.5395 2.00000 208 -2.5293 2.00000 209 -2.3938 2.00000 210 -2.3618 2.00000 211 -2.3261 2.00000 212 -2.3064 2.00000 213 -2.2593 2.00000 214 -2.2514 2.00000 215 -2.1907 2.00000 216 -2.1829 2.00000 217 -2.1640 2.00000 218 -2.0472 2.00000 219 -2.0425 2.00000 220 -1.9716 2.00000 221 -1.9551 2.00000 222 -1.9543 2.00000 223 -1.8727 2.00000 224 -1.7768 2.00000 225 -1.7744 2.00000 226 -1.7652 2.00000 227 -1.7563 2.00000 228 -1.7427 2.00000 229 -1.5672 2.00000 230 -1.5514 2.00000 231 -1.5440 2.00000 232 -1.5335 2.00000 233 -1.4922 2.00000 234 -1.4780 2.00000 235 -1.4383 2.00000 236 -1.4034 2.00000 237 -1.3384 2.00000 238 -1.3138 2.00000 239 -1.2679 2.00000 240 -1.2297 2.00000 241 -1.2085 2.00000 242 -1.1934 2.00000 243 -1.1831 2.00000 244 -1.1794 2.00000 245 -1.1319 2.00000 246 -1.1287 2.00000 247 -1.0991 2.00000 248 -1.0553 2.00000 249 -1.0547 2.00000 250 -1.0261 2.00000 251 -1.0032 2.00000 252 -0.9937 2.00000 253 -0.9880 2.00000 254 -0.9848 2.00000 255 -0.9486 2.00000 256 -0.9354 2.00000 257 -0.9087 2.00000 258 -0.8956 2.00000 259 -0.8947 2.00000 260 -0.8781 2.00000 261 -0.8580 2.00000 262 -0.8408 2.00000 263 -0.8224 2.00000 264 -0.8173 2.00000 265 -0.8026 2.00000 266 -0.7919 2.00000 267 -0.7892 2.00000 268 -0.7642 2.00000 269 -0.7265 2.00000 270 -0.7246 2.00000 271 -0.7131 2.00000 272 -0.6796 2.00000 273 -0.6552 2.00000 274 -0.6478 2.00000 275 -0.6009 2.00000 276 -0.5776 2.00000 277 -0.5639 2.00000 278 -0.4834 2.00000 279 -0.3643 2.00000 280 -0.3555 2.00000 281 5.3884 0.00000 282 5.7008 0.00000 283 5.8027 0.00000 284 5.8783 0.00000 285 6.4048 0.00000 286 6.4776 0.00000 287 6.6238 0.00000 288 6.7518 0.00000 289 6.7591 0.00000 290 6.9066 0.00000 291 7.0941 0.00000 292 7.1013 0.00000 293 7.1713 0.00000 294 7.2743 0.00000 295 7.3027 0.00000 296 7.3695 0.00000 297 7.3741 0.00000 298 7.4642 0.00000 299 7.5116 0.00000 300 7.5193 0.00000 301 7.5913 0.00000 302 7.6451 0.00000 303 7.6552 0.00000 304 7.7957 0.00000 305 7.8244 0.00000 306 7.8390 0.00000 307 7.8860 0.00000 308 7.9166 0.00000 309 7.9214 0.00000 310 7.9576 0.00000 311 8.0294 0.00000 312 8.0382 0.00000 313 8.0660 0.00000 314 8.1103 0.00000 315 8.1258 0.00000 316 8.1666 0.00000 317 8.2001 0.00000 318 8.2112 0.00000 319 8.2554 0.00000 320 8.2575 0.00000 321 8.3735 0.00000 322 8.3766 0.00000 323 8.4076 0.00000 324 8.4251 0.00000 325 8.4676 0.00000 326 8.4720 0.00000 327 8.5098 0.00000 328 8.5267 0.00000 329 8.5481 0.00000 330 8.5774 0.00000 331 8.6329 0.00000 332 8.6362 0.00000 333 8.6763 0.00000 334 8.7127 0.00000 335 8.7687 0.00000 336 8.7939 0.00000 337 8.8128 0.00000 338 8.8144 0.00000 339 8.8526 0.00000 340 8.9280 0.00000 341 8.9419 0.00000 342 8.9942 0.00000 343 9.0462 0.00000 344 9.0519 0.00000 345 9.0947 0.00000 346 9.1051 0.00000 347 9.1551 0.00000 348 9.1559 0.00000 349 9.1703 0.00000 350 9.1906 0.00000 351 9.1980 0.00000 352 9.2792 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9883 2.00000 2 -27.9883 2.00000 3 -27.6463 2.00000 4 -27.6462 2.00000 5 -27.5500 2.00000 6 -27.5500 2.00000 7 -27.5436 2.00000 8 -27.5435 2.00000 9 -23.4671 2.00000 10 -23.4606 2.00000 11 -23.4014 2.00000 12 -23.3947 2.00000 13 -23.1241 2.00000 14 -23.1164 2.00000 15 -23.0619 2.00000 16 -23.0593 2.00000 17 -20.0218 2.00000 18 -19.9896 2.00000 19 -19.9411 2.00000 20 -19.8990 2.00000 21 -19.7674 2.00000 22 -19.7640 2.00000 23 -19.7387 2.00000 24 -19.7340 2.00000 25 -19.6863 2.00000 26 -19.6779 2.00000 27 -19.6350 2.00000 28 -19.6337 2.00000 29 -19.5589 2.00000 30 -19.5558 2.00000 31 -19.5546 2.00000 32 -19.5417 2.00000 33 -19.5244 2.00000 34 -19.4983 2.00000 35 -19.4924 2.00000 36 -19.4765 2.00000 37 -19.2967 2.00000 38 -19.2801 2.00000 39 -19.2375 2.00000 40 -19.2188 2.00000 41 -19.2161 2.00000 42 -19.2074 2.00000 43 -19.1912 2.00000 44 -19.1785 2.00000 45 -19.1745 2.00000 46 -19.1623 2.00000 47 -19.1120 2.00000 48 -19.0969 2.00000 49 -19.0831 2.00000 50 -19.0667 2.00000 51 -18.9622 2.00000 52 -18.9300 2.00000 53 -18.9245 2.00000 54 -18.9218 2.00000 55 -18.8802 2.00000 56 -18.8654 2.00000 57 -18.8617 2.00000 58 -18.8610 2.00000 59 -18.8246 2.00000 60 -18.8042 2.00000 61 -18.7691 2.00000 62 -18.7452 2.00000 63 -13.4354 2.00000 64 -13.4342 2.00000 65 -12.8726 2.00000 66 -12.8681 2.00000 67 -12.7989 2.00000 68 -12.7962 2.00000 69 -12.7277 2.00000 70 -12.7232 2.00000 71 -11.5027 2.00000 72 -11.5025 2.00000 73 -11.4955 2.00000 74 -11.4920 2.00000 75 -11.4656 2.00000 76 -11.4655 2.00000 77 -11.1844 2.00000 78 -11.1799 2.00000 79 -11.1602 2.00000 80 -11.1558 2.00000 81 -11.1534 2.00000 82 -11.1488 2.00000 83 -11.1321 2.00000 84 -11.1251 2.00000 85 -11.0989 2.00000 86 -11.0965 2.00000 87 -11.0705 2.00000 88 -11.0651 2.00000 89 -11.0462 2.00000 90 -11.0425 2.00000 91 -11.0422 2.00000 92 -11.0399 2.00000 93 -11.0307 2.00000 94 -11.0278 2.00000 95 -9.4503 2.00000 96 -9.2541 2.00000 97 -9.2360 2.00000 98 -9.0760 2.00000 99 -9.0647 2.00000 100 -8.9011 2.00000 101 -8.8936 2.00000 102 -8.7161 2.00000 103 -8.0475 2.00000 104 -7.9741 2.00000 105 -7.9171 2.00000 106 -7.7261 2.00000 107 -7.6901 2.00000 108 -7.6734 2.00000 109 -7.6401 2.00000 110 -7.6121 2.00000 111 -7.5971 2.00000 112 -7.5153 2.00000 113 -7.5017 2.00000 114 -7.4479 2.00000 115 -7.4410 2.00000 116 -7.4049 2.00000 117 -7.3907 2.00000 118 -7.3219 2.00000 119 -7.2967 2.00000 120 -7.2963 2.00000 121 -7.2795 2.00000 122 -7.1870 2.00000 123 -7.1830 2.00000 124 -7.1037 2.00000 125 -7.0362 2.00000 126 -6.9165 2.00000 127 -6.8974 2.00000 128 -6.8840 2.00000 129 -6.7831 2.00000 130 -6.7577 2.00000 131 -6.6759 2.00000 132 -6.6335 2.00000 133 -6.6255 2.00000 134 -6.6206 2.00000 135 -6.5272 2.00000 136 -6.5046 2.00000 137 -6.3624 2.00000 138 -6.3091 2.00000 139 -6.3054 2.00000 140 -6.2920 2.00000 141 -6.2635 2.00000 142 -6.1793 2.00000 143 -6.1331 2.00000 144 -6.1300 2.00000 145 -5.9590 2.00000 146 -5.9132 2.00000 147 -5.7339 2.00000 148 -5.7253 2.00000 149 -5.3495 2.00000 150 -5.2406 2.00000 151 -5.1954 2.00000 152 -5.1453 2.00000 153 -4.9588 2.00000 154 -4.9271 2.00000 155 -4.8338 2.00000 156 -4.8144 2.00000 157 -4.7882 2.00000 158 -4.6664 2.00000 159 -4.6348 2.00000 160 -4.5940 2.00000 161 -4.5845 2.00000 162 -4.5764 2.00000 163 -4.4738 2.00000 164 -4.4070 2.00000 165 -4.3062 2.00000 166 -4.2909 2.00000 167 -4.2320 2.00000 168 -4.2048 2.00000 169 -3.8126 2.00000 170 -3.8085 2.00000 171 -3.7775 2.00000 172 -3.6413 2.00000 173 -3.6168 2.00000 174 -3.5745 2.00000 175 -3.4852 2.00000 176 -3.4372 2.00000 177 -3.3861 2.00000 178 -3.3758 2.00000 179 -3.3461 2.00000 180 -3.3338 2.00000 181 -3.3149 2.00000 182 -3.2752 2.00000 183 -3.2378 2.00000 184 -3.2114 2.00000 185 -3.1790 2.00000 186 -3.1684 2.00000 187 -3.1627 2.00000 188 -3.1226 2.00000 189 -3.1165 2.00000 190 -3.0995 2.00000 191 -3.0886 2.00000 192 -3.0541 2.00000 193 -3.0388 2.00000 194 -2.9866 2.00000 195 -2.9556 2.00000 196 -2.9436 2.00000 197 -2.8762 2.00000 198 -2.8332 2.00000 199 -2.7987 2.00000 200 -2.7698 2.00000 201 -2.7328 2.00000 202 -2.7217 2.00000 203 -2.6394 2.00000 204 -2.6309 2.00000 205 -2.6158 2.00000 206 -2.5696 2.00000 207 -2.5352 2.00000 208 -2.5212 2.00000 209 -2.4317 2.00000 210 -2.3492 2.00000 211 -2.3171 2.00000 212 -2.3033 2.00000 213 -2.2726 2.00000 214 -2.2458 2.00000 215 -2.2007 2.00000 216 -2.1719 2.00000 217 -2.1604 2.00000 218 -2.0599 2.00000 219 -2.0040 2.00000 220 -1.9957 2.00000 221 -1.9655 2.00000 222 -1.9634 2.00000 223 -1.8759 2.00000 224 -1.7932 2.00000 225 -1.7689 2.00000 226 -1.7672 2.00000 227 -1.7602 2.00000 228 -1.7447 2.00000 229 -1.5623 2.00000 230 -1.5489 2.00000 231 -1.5426 2.00000 232 -1.5334 2.00000 233 -1.4799 2.00000 234 -1.4768 2.00000 235 -1.4301 2.00000 236 -1.3989 2.00000 237 -1.3410 2.00000 238 -1.3014 2.00000 239 -1.2636 2.00000 240 -1.2570 2.00000 241 -1.2205 2.00000 242 -1.2144 2.00000 243 -1.1843 2.00000 244 -1.1827 2.00000 245 -1.1545 2.00000 246 -1.1345 2.00000 247 -1.0789 2.00000 248 -1.0707 2.00000 249 -1.0421 2.00000 250 -1.0162 2.00000 251 -1.0031 2.00000 252 -0.9963 2.00000 253 -0.9534 2.00000 254 -0.9518 2.00000 255 -0.9327 2.00000 256 -0.9197 2.00000 257 -0.9158 2.00000 258 -0.9154 2.00000 259 -0.8936 2.00000 260 -0.8666 2.00000 261 -0.8650 2.00000 262 -0.8634 2.00000 263 -0.8544 2.00000 264 -0.8224 2.00000 265 -0.8191 2.00000 266 -0.7845 2.00000 267 -0.7633 2.00000 268 -0.7404 2.00000 269 -0.7330 2.00000 270 -0.7208 2.00000 271 -0.7133 2.00000 272 -0.6775 2.00000 273 -0.6531 2.00000 274 -0.6525 2.00000 275 -0.6183 2.00000 276 -0.5946 2.00000 277 -0.5565 2.00000 278 -0.4882 2.00000 279 -0.3540 2.00000 280 -0.3538 2.00000 281 5.4734 0.00000 282 5.7230 0.00000 283 5.9517 0.00000 284 5.9988 0.00000 285 6.0543 0.00000 286 6.2264 0.00000 287 6.3595 0.00000 288 6.7199 0.00000 289 6.9994 0.00000 290 7.0159 0.00000 291 7.1573 0.00000 292 7.2195 0.00000 293 7.2392 0.00000 294 7.2867 0.00000 295 7.3363 0.00000 296 7.3819 0.00000 297 7.3968 0.00000 298 7.3988 0.00000 299 7.4570 0.00000 300 7.5824 0.00000 301 7.6191 0.00000 302 7.6673 0.00000 303 7.7659 0.00000 304 7.7670 0.00000 305 7.7851 0.00000 306 7.8472 0.00000 307 7.8908 0.00000 308 7.8993 0.00000 309 7.9056 0.00000 310 7.9906 0.00000 311 8.0110 0.00000 312 8.0572 0.00000 313 8.0797 0.00000 314 8.1253 0.00000 315 8.1359 0.00000 316 8.1543 0.00000 317 8.1558 0.00000 318 8.2232 0.00000 319 8.2329 0.00000 320 8.2740 0.00000 321 8.3011 0.00000 322 8.3374 0.00000 323 8.3755 0.00000 324 8.3759 0.00000 325 8.4220 0.00000 326 8.4385 0.00000 327 8.4672 0.00000 328 8.5509 0.00000 329 8.5710 0.00000 330 8.6093 0.00000 331 8.6247 0.00000 332 8.6695 0.00000 333 8.7127 0.00000 334 8.7651 0.00000 335 8.7739 0.00000 336 8.7888 0.00000 337 8.8028 0.00000 338 8.8633 0.00000 339 8.8739 0.00000 340 8.8876 0.00000 341 8.9136 0.00000 342 8.9172 0.00000 343 8.9447 0.00000 344 9.0513 0.00000 345 9.0560 0.00000 346 9.1086 0.00000 347 9.1820 0.00000 348 9.2194 0.00000 349 9.2238 0.00000 350 9.2317 0.00000 351 9.2616 0.00000 352 9.2703 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.151 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.151 -2.161 0.000 -0.001 -0.002 0.000 -0.001 -0.001 0.000 0.000 -16.726 0.000 0.000 -16.480 0.000 0.000 -0.001 -0.001 0.000 -16.729 0.001 0.000 -16.483 0.001 -0.001 -0.002 0.000 0.001 -16.728 0.000 0.001 -16.482 0.000 0.000 -16.480 0.000 0.000 -16.231 0.000 0.000 -0.001 -0.001 0.000 -16.483 0.001 0.000 -16.234 0.001 -0.001 -0.001 0.000 0.001 -16.482 0.000 0.001 -16.233 0.000 0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.082 0.017 0.000 -0.071 -0.003 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.398 0.000 0.000 -1.368 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.017 0.082 0.000 3.230 0.003 0.000 -1.237 0.006 0.000 0.000 0.033 -0.014 -0.005 -0.026 0.017 0.000 0.003 3.333 0.000 0.006 -1.322 0.000 0.000 -0.019 -0.009 -0.010 0.000 0.000 -1.368 0.000 0.000 1.351 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.071 0.000 -1.237 0.006 0.000 1.252 -0.015 0.000 0.000 -0.027 0.014 0.004 0.026 -0.003 0.000 0.006 -1.322 0.000 -0.015 1.321 0.000 0.000 0.015 0.008 0.011 0.000 0.000 0.036 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.019 0.000 -0.027 0.015 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2996982 Edisp (eV): -12.70936 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.48264 1160.48264 1160.48264 Ewald -5425.75495 -8318.81761 -7301.61799 0.00000 -0.00000 399.07133 Hartree 5826.79984 3880.70203 4329.01375 0.00001 0.00002 266.21656 E(xc) -2509.77833 -2514.30185 -2511.02061 0.00015 0.00002 1.24488 Local -8690.51261 -4060.25969 -5322.48091 0.00178 -0.00002 -641.74901 n-local -688.35734 -696.85699 -688.73488 -0.01451 -0.00017 -1.87929 augment 157.27752 170.38364 156.23341 -0.00192 0.00009 -0.68499 Kinetic 10183.96471 10393.60078 10191.79629 0.06245 0.00107 -22.59593 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82425 -14.89223 -13.59711 -0.00000 0.00000 0.32264 ------------------------------------------------------------------------------------- Total 0.29722 0.04071 0.07458 0.00000 0.00000 -0.05381 in kB 0.32003 0.04383 0.08030 0.00000 0.00000 -0.05794 external pressure = 0.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.94 direct lattice vectors reciprocal lattice vectors 19.740059156 0.000000000 -0.103077737 0.050682595 -0.062528689 0.004631667 9.870029578 7.996329441 -0.051538869 0.000000000 0.125057379 0.000000000 -0.861852876 0.000000000 9.430933111 0.000553948 0.000000000 0.106084669 length of vectors 19.740328277 12.702811683 9.470231768 0.080622669 0.125057379 0.106086116 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.143E-04 0.497E+02 0.128E+03 -.118E-10 -.502E+02 0.596E+00 0.000E+00 0.482E+00 -.821E-02 -.297E-06 -.636E-03 0.128E+03 -.143E-04 -.497E+02 -.128E+03 0.130E-10 0.502E+02 -.596E+00 0.000E+00 -.482E+00 0.821E-02 0.297E-06 0.636E-03 -.134E+03 -.112E-05 0.580E+02 0.133E+03 0.178E-10 -.582E+02 0.664E+00 0.000E+00 0.192E+00 0.679E-02 0.325E-06 0.143E-02 0.134E+03 0.112E-05 -.580E+02 -.133E+03 -.173E-10 0.582E+02 -.664E+00 0.000E+00 -.192E+00 -.679E-02 -.325E-06 -.143E-02 -.356E+02 -.767E+02 -.640E+02 0.351E+02 0.761E+02 0.646E+02 0.491E+00 0.580E+00 -.462E+00 -.281E-02 0.287E-02 0.112E-02 0.356E+02 -.767E+02 0.640E+02 -.351E+02 0.761E+02 -.646E+02 -.491E+00 0.580E+00 0.462E+00 0.281E-02 0.287E-02 -.112E-02 0.356E+02 0.767E+02 0.640E+02 -.351E+02 -.761E+02 -.646E+02 -.491E+00 -.580E+00 0.462E+00 0.281E-02 -.287E-02 -.112E-02 -.356E+02 0.767E+02 -.640E+02 0.351E+02 -.761E+02 0.646E+02 0.491E+00 -.580E+00 -.462E+00 -.281E-02 -.287E-02 0.112E-02 -.659E-12 -.124E-13 -.214E-11 0.245E-12 -.704E-12 0.117E-12 -.139E-27 0.000E+00 0.000E+00 -.164E-12 -.158E-12 -.275E-11 0.211E-13 0.777E-13 0.209E-13 0.158E-12 0.179E-12 0.142E-12 0.252E-28 0.000E+00 0.000E+00 0.477E-12 0.124E-11 0.159E-11 -.199E-13 -.485E-13 -.437E-13 -.618E-12 -.306E-12 0.431E-13 -.505E-28 0.000E+00 0.000E+00 -.988E-12 -.129E-11 -.874E-12 -.477E-12 -.325E-12 0.188E-11 -.229E-11 0.176E-12 -.602E-12 0.316E-28 0.000E+00 0.000E+00 0.166E-12 0.227E-12 -.184E-11 -.152E+01 0.149E+01 0.324E+01 0.149E+01 -.134E+01 -.366E+01 0.351E-01 -.136E+00 0.406E+00 -.375E-03 0.254E-02 0.874E-03 0.152E+01 0.149E+01 -.324E+01 -.149E+01 -.134E+01 0.366E+01 -.351E-01 -.136E+00 -.406E+00 0.375E-03 0.254E-02 -.874E-03 0.152E+01 -.149E+01 -.324E+01 -.149E+01 0.134E+01 0.366E+01 -.351E-01 0.136E+00 -.406E+00 0.375E-03 -.254E-02 -.874E-03 -.152E+01 -.149E+01 0.324E+01 0.149E+01 0.134E+01 -.366E+01 0.351E-01 0.136E+00 0.406E+00 -.375E-03 -.254E-02 0.874E-03 -.554E+02 0.152E-01 -.327E+01 0.545E+02 -.177E+01 0.405E+01 0.102E+01 0.175E+01 -.807E+00 -.936E-02 0.710E-02 0.249E-02 0.554E+02 0.152E-01 0.327E+01 -.545E+02 -.177E+01 -.405E+01 -.102E+01 0.175E+01 0.807E+00 0.936E-02 0.710E-02 -.249E-02 0.554E+02 -.152E-01 0.327E+01 -.545E+02 0.177E+01 -.405E+01 -.102E+01 -.175E+01 0.807E+00 0.936E-02 -.710E-02 -.249E-02 -.554E+02 -.152E-01 -.327E+01 0.545E+02 0.177E+01 0.405E+01 0.102E+01 -.175E+01 -.807E+00 -.936E-02 -.710E-02 0.249E-02 0.481E+02 0.239E+01 0.105E+02 -.506E+02 -.120E+01 -.104E+02 0.243E+01 -.119E+01 -.164E+00 -.647E-02 0.356E-02 -.128E-02 -.481E+02 0.239E+01 -.105E+02 0.506E+02 -.120E+01 0.104E+02 -.243E+01 -.119E+01 0.164E+00 0.647E-02 0.356E-02 0.128E-02 -.481E+02 -.239E+01 -.105E+02 0.506E+02 0.120E+01 0.104E+02 -.243E+01 0.119E+01 0.164E+00 0.647E-02 -.356E-02 0.128E-02 0.481E+02 -.239E+01 0.105E+02 -.506E+02 0.120E+01 -.104E+02 0.243E+01 0.119E+01 -.164E+00 -.647E-02 -.356E-02 -.128E-02 0.135E+02 -.745E-05 -.538E+02 -.139E+02 0.882E-11 0.540E+02 0.396E+00 0.000E+00 -.220E+00 0.525E-02 0.696E-06 0.772E-04 -.135E+02 0.745E-05 0.538E+02 0.139E+02 -.928E-11 -.540E+02 -.396E+00 0.000E+00 0.220E+00 -.525E-02 -.696E-06 -.772E-04 0.316E+02 -.159E-05 0.742E+02 -.322E+02 0.295E-11 -.747E+02 0.600E+00 0.000E+00 0.570E+00 0.308E-02 0.533E-06 0.576E-03 -.316E+02 0.159E-05 -.742E+02 0.322E+02 -.262E-11 0.747E+02 -.600E+00 0.000E+00 -.570E+00 -.308E-02 -.533E-06 -.576E-03 0.191E+02 -.785E+02 0.291E+02 -.194E+02 0.787E+02 -.295E+02 0.292E+00 -.141E+00 0.328E+00 -.273E-02 0.124E-02 -.169E-02 -.191E+02 -.785E+02 -.291E+02 0.194E+02 0.787E+02 0.295E+02 -.292E+00 -.141E+00 -.328E+00 0.273E-02 0.124E-02 0.169E-02 -.191E+02 0.785E+02 -.291E+02 0.194E+02 -.787E+02 0.295E+02 -.292E+00 0.141E+00 -.328E+00 0.273E-02 -.124E-02 0.169E-02 0.191E+02 0.785E+02 0.291E+02 -.194E+02 -.787E+02 -.295E+02 0.292E+00 0.141E+00 0.328E+00 -.273E-02 -.124E-02 -.169E-02 0.256E+02 -.217E+03 0.965E+02 -.356E+02 0.253E+03 -.116E+03 0.101E+02 -.356E+02 0.196E+02 0.446E-02 0.609E-02 0.859E-04 -.256E+02 -.217E+03 -.965E+02 0.356E+02 0.253E+03 0.116E+03 -.101E+02 -.356E+02 -.196E+02 -.446E-02 0.609E-02 -.859E-04 -.256E+02 0.217E+03 -.965E+02 0.356E+02 -.253E+03 0.116E+03 -.101E+02 0.356E+02 -.196E+02 -.446E-02 -.609E-02 -.859E-04 0.256E+02 0.217E+03 0.965E+02 -.356E+02 -.253E+03 -.116E+03 0.101E+02 0.356E+02 0.196E+02 0.446E-02 -.609E-02 0.859E-04 0.595E+01 0.225E+03 0.113E+03 -.146E+02 -.261E+03 -.135E+03 0.866E+01 0.361E+02 0.219E+02 -.108E-02 0.697E-02 0.223E-02 -.595E+01 0.225E+03 -.113E+03 0.146E+02 -.261E+03 0.135E+03 -.866E+01 0.361E+02 -.219E+02 0.108E-02 0.697E-02 -.223E-02 -.595E+01 -.225E+03 -.113E+03 0.146E+02 0.261E+03 0.135E+03 -.866E+01 -.361E+02 -.219E+02 0.108E-02 -.697E-02 -.223E-02 0.595E+01 -.225E+03 0.113E+03 -.146E+02 0.261E+03 -.135E+03 0.866E+01 -.361E+02 0.219E+02 -.108E-02 -.697E-02 0.223E-02 0.346E+02 0.438E+01 -.235E+03 -.489E+02 -.527E+01 0.276E+03 0.144E+02 0.877E+00 -.416E+02 -.175E-02 0.598E-02 0.312E-03 -.346E+02 0.438E+01 0.235E+03 0.489E+02 -.527E+01 -.276E+03 -.144E+02 0.877E+00 0.416E+02 0.175E-02 0.598E-02 -.312E-03 -.346E+02 -.438E+01 0.235E+03 0.489E+02 0.527E+01 -.276E+03 -.144E+02 -.877E+00 0.416E+02 0.175E-02 -.598E-02 -.312E-03 0.346E+02 -.438E+01 -.235E+03 -.489E+02 0.527E+01 0.276E+03 0.144E+02 -.877E+00 -.416E+02 -.175E-02 -.598E-02 0.312E-03 -.125E+02 -.201E+03 0.106E+03 0.423E+01 0.235E+03 -.123E+03 0.829E+01 -.340E+02 0.176E+02 -.650E-02 0.333E-02 0.440E-03 0.125E+02 -.201E+03 -.106E+03 -.423E+01 0.235E+03 0.123E+03 -.829E+01 -.340E+02 -.176E+02 0.650E-02 0.333E-02 -.440E-03 0.125E+02 0.201E+03 -.106E+03 -.423E+01 -.235E+03 0.123E+03 -.829E+01 0.340E+02 -.176E+02 0.650E-02 -.333E-02 -.440E-03 -.125E+02 0.201E+03 0.106E+03 0.423E+01 -.235E+03 -.123E+03 0.829E+01 0.340E+02 0.176E+02 -.650E-02 -.333E-02 0.440E-03 0.146E+02 0.195E+03 0.108E+03 -.254E+02 -.228E+03 -.125E+03 0.109E+02 0.325E+02 0.176E+02 0.358E-02 0.436E-02 0.147E-03 -.146E+02 0.195E+03 -.108E+03 0.254E+02 -.228E+03 0.125E+03 -.109E+02 0.325E+02 -.176E+02 -.358E-02 0.436E-02 -.147E-03 -.146E+02 -.195E+03 -.108E+03 0.254E+02 0.228E+03 0.125E+03 -.109E+02 -.325E+02 -.176E+02 -.358E-02 -.436E-02 -.147E-03 0.146E+02 -.195E+03 0.108E+03 -.254E+02 0.228E+03 -.125E+03 0.109E+02 -.325E+02 0.176E+02 0.358E-02 -.436E-02 0.147E-03 0.286E+02 -.219E+01 -.219E+03 -.410E+02 0.305E+01 0.258E+03 0.125E+02 -.842E+00 -.388E+02 0.221E-02 0.245E-02 -.505E-03 -.286E+02 -.219E+01 0.219E+03 0.410E+02 0.305E+01 -.258E+03 -.125E+02 -.842E+00 0.388E+02 -.221E-02 0.245E-02 0.505E-03 -.286E+02 0.219E+01 0.219E+03 0.410E+02 -.305E+01 -.258E+03 -.125E+02 0.842E+00 0.388E+02 -.221E-02 -.245E-02 0.505E-03 0.286E+02 0.219E+01 -.219E+03 -.410E+02 -.305E+01 0.258E+03 0.125E+02 0.842E+00 -.388E+02 0.221E-02 -.245E-02 -.505E-03 -.247E+03 -.483E+02 -.111E+02 0.287E+03 0.548E+02 0.150E+02 -.404E+02 -.650E+01 -.383E+01 -.757E-02 0.388E-02 0.225E-02 0.247E+03 -.483E+02 0.111E+02 -.287E+03 0.548E+02 -.150E+02 0.404E+02 -.650E+01 0.383E+01 0.757E-02 0.388E-02 -.225E-02 0.247E+03 0.483E+02 0.111E+02 -.287E+03 -.548E+02 -.150E+02 0.404E+02 0.650E+01 0.383E+01 0.757E-02 -.388E-02 -.225E-02 -.247E+03 0.483E+02 -.111E+02 0.287E+03 -.548E+02 0.150E+02 -.404E+02 0.650E+01 -.383E+01 -.757E-02 -.388E-02 0.225E-02 -.272E+03 0.181E+02 -.142E+01 0.319E+03 -.195E+02 0.223E+01 -.471E+02 0.138E+01 -.841E+00 0.378E-02 0.183E-02 0.313E-04 0.272E+03 0.181E+02 0.142E+01 -.319E+03 -.195E+02 -.223E+01 0.471E+02 0.138E+01 0.841E+00 -.377E-02 0.183E-02 -.314E-04 0.272E+03 -.181E+02 0.142E+01 -.319E+03 0.195E+02 -.223E+01 0.471E+02 -.138E+01 0.841E+00 -.378E-02 -.183E-02 -.313E-04 -.272E+03 -.181E+02 -.142E+01 0.319E+03 0.195E+02 0.223E+01 -.471E+02 -.138E+01 -.841E+00 0.377E-02 -.183E-02 0.314E-04 -.745E+01 -.525E-05 -.116E+03 -.665E+01 -.176E-11 0.828E+02 0.141E+02 0.271E-19 0.328E+02 0.615E-02 -.719E-06 -.126E-02 0.745E+01 0.525E-05 0.116E+03 0.665E+01 0.282E-11 -.828E+02 -.141E+02 -.271E-19 -.328E+02 -.615E-02 0.719E-06 0.126E-02 0.251E+00 0.318E-05 -.106E+03 -.432E+01 -.124E-10 0.734E+02 0.405E+01 0.000E+00 0.330E+02 -.142E-02 -.193E-06 -.275E-02 -.251E+00 -.318E-05 0.106E+03 0.432E+01 0.961E-11 -.734E+02 -.405E+01 0.000E+00 -.330E+02 0.142E-02 0.193E-06 0.275E-02 0.224E+02 0.521E+02 -.282E+00 -.278E+02 -.197E+02 -.911E+01 0.543E+01 -.324E+02 0.942E+01 0.958E-04 0.180E-02 0.179E-02 -.224E+02 0.521E+02 0.282E+00 0.278E+02 -.197E+02 0.911E+01 -.543E+01 -.324E+02 -.942E+01 -.962E-04 0.180E-02 -.179E-02 -.224E+02 -.521E+02 0.282E+00 0.278E+02 0.197E+02 0.911E+01 -.543E+01 0.324E+02 -.942E+01 -.958E-04 -.180E-02 -.179E-02 0.224E+02 -.521E+02 -.282E+00 -.278E+02 0.197E+02 -.911E+01 0.543E+01 0.324E+02 0.942E+01 0.962E-04 -.180E-02 0.179E-02 0.187E+02 -.107E+03 0.146E+03 -.546E+02 0.100E+03 -.164E+03 0.358E+02 0.649E+01 0.173E+02 -.233E-02 0.618E-02 0.217E-03 -.187E+02 -.107E+03 -.146E+03 0.546E+02 0.100E+03 0.164E+03 -.358E+02 0.649E+01 -.173E+02 0.233E-02 0.617E-02 -.217E-03 -.187E+02 0.107E+03 -.146E+03 0.546E+02 -.100E+03 0.164E+03 -.358E+02 -.649E+01 -.173E+02 0.233E-02 -.618E-02 -.217E-03 0.187E+02 0.107E+03 0.146E+03 -.546E+02 -.100E+03 -.164E+03 0.358E+02 -.649E+01 0.173E+02 -.233E-02 -.617E-02 0.217E-03 0.235E+02 0.113E+03 0.861E+02 -.607E+02 -.102E+03 -.847E+02 0.372E+02 -.113E+02 -.137E+01 -.109E-03 0.394E-02 0.614E-03 -.235E+02 0.113E+03 -.861E+02 0.607E+02 -.102E+03 0.847E+02 -.372E+02 -.113E+02 0.137E+01 0.109E-03 0.394E-02 -.614E-03 -.235E+02 -.113E+03 -.861E+02 0.607E+02 0.102E+03 0.847E+02 -.372E+02 0.113E+02 0.137E+01 0.109E-03 -.394E-02 -.614E-03 0.235E+02 -.113E+03 0.861E+02 -.607E+02 0.102E+03 -.847E+02 0.372E+02 0.113E+02 -.137E+01 -.109E-03 -.394E-02 0.614E-03 -.187E+02 0.343E+02 -.284E+02 0.398E+02 -.122E+02 0.412E+02 -.211E+02 -.221E+02 -.128E+02 0.169E-02 0.153E-02 -.275E-02 0.187E+02 0.343E+02 0.284E+02 -.398E+02 -.122E+02 -.412E+02 0.211E+02 -.221E+02 0.128E+02 -.169E-02 0.153E-02 0.274E-02 0.187E+02 -.343E+02 0.284E+02 -.398E+02 0.122E+02 -.412E+02 0.211E+02 0.221E+02 0.128E+02 -.169E-02 -.153E-02 0.275E-02 -.187E+02 -.343E+02 -.284E+02 0.398E+02 0.122E+02 0.412E+02 -.211E+02 0.221E+02 -.128E+02 0.169E-02 -.153E-02 -.274E-02 0.333E+02 0.460E-05 -.493E+02 -.614E+02 -.101E-10 0.264E+02 0.281E+02 0.000E+00 0.228E+02 -.904E-02 -.114E-06 0.277E-02 -.333E+02 -.460E-05 0.493E+02 0.614E+02 0.935E-11 -.264E+02 -.281E+02 0.000E+00 -.228E+02 0.904E-02 0.114E-06 -.277E-02 -.725E+02 -.104E-05 -.362E+02 0.805E+02 -.858E-13 0.377E+02 -.789E+01 0.000E+00 -.146E+01 0.920E-03 -.175E-06 0.557E-04 0.725E+02 0.104E-05 0.362E+02 -.805E+02 0.157E-12 -.377E+02 0.789E+01 0.000E+00 0.146E+01 -.920E-03 0.175E-06 -.557E-04 0.318E+02 -.125E-05 -.916E+02 -.358E+02 -.227E-12 0.991E+02 0.402E+01 0.000E+00 -.746E+01 0.219E-03 -.514E-07 0.401E-03 -.318E+02 0.125E-05 0.916E+02 0.358E+02 0.417E-12 -.991E+02 -.402E+01 0.000E+00 0.746E+01 -.219E-03 0.514E-07 -.401E-03 -.529E+02 0.328E-05 -.383E+02 0.596E+02 -.179E-11 0.412E+02 -.674E+01 0.000E+00 -.283E+01 -.866E-03 -.772E-07 -.120E-03 0.529E+02 -.328E-05 0.383E+02 -.596E+02 0.150E-11 -.412E+02 0.674E+01 0.000E+00 0.283E+01 0.866E-03 0.772E-07 0.120E-03 0.483E+02 0.848E-06 -.887E+02 -.535E+02 -.265E-11 0.953E+02 0.520E+01 0.000E+00 -.664E+01 0.244E-03 0.300E-07 -.526E-03 -.483E+02 -.848E-06 0.887E+02 0.535E+02 0.227E-11 -.953E+02 -.520E+01 0.000E+00 0.664E+01 -.244E-03 -.300E-07 0.526E-03 -.363E+02 0.276E+02 -.478E+02 0.407E+02 -.296E+02 0.529E+02 -.441E+01 0.197E+01 -.510E+01 0.553E-03 -.845E-04 0.730E-03 0.363E+02 0.276E+02 0.478E+02 -.407E+02 -.296E+02 -.529E+02 0.441E+01 0.197E+01 0.510E+01 -.553E-03 -.845E-04 -.730E-03 0.363E+02 -.276E+02 0.478E+02 -.407E+02 0.296E+02 -.529E+02 0.441E+01 -.197E+01 0.510E+01 -.553E-03 0.845E-04 -.730E-03 -.363E+02 -.276E+02 -.478E+02 0.407E+02 0.296E+02 0.529E+02 -.441E+01 -.197E+01 -.510E+01 0.553E-03 0.845E-04 0.730E-03 0.399E+02 0.656E+02 0.203E+02 -.440E+02 -.717E+02 -.223E+02 0.411E+01 0.612E+01 0.195E+01 0.792E-04 -.140E-03 -.140E-04 -.399E+02 0.656E+02 -.203E+02 0.440E+02 -.717E+02 0.223E+02 -.411E+01 0.612E+01 -.195E+01 -.792E-04 -.140E-03 0.141E-04 -.399E+02 -.656E+02 -.203E+02 0.440E+02 0.717E+02 0.223E+02 -.411E+01 -.612E+01 -.195E+01 -.792E-04 0.140E-03 0.140E-04 0.399E+02 -.656E+02 0.203E+02 -.440E+02 0.717E+02 -.223E+02 0.411E+01 -.612E+01 0.195E+01 0.792E-04 0.140E-03 -.141E-04 -.619E+02 -.178E+02 0.470E+02 0.689E+02 0.175E+02 -.508E+02 -.691E+01 0.447E+00 0.376E+01 -.227E-03 0.781E-03 -.227E-03 0.619E+02 -.178E+02 -.470E+02 -.689E+02 0.175E+02 0.508E+02 0.691E+01 0.447E+00 -.376E+01 0.227E-03 0.781E-03 0.227E-03 0.619E+02 0.178E+02 -.470E+02 -.689E+02 -.175E+02 0.508E+02 0.691E+01 -.447E+00 -.376E+01 0.227E-03 -.781E-03 0.227E-03 -.619E+02 0.178E+02 0.470E+02 0.689E+02 -.175E+02 -.508E+02 -.691E+01 -.447E+00 0.376E+01 -.227E-03 -.781E-03 -.227E-03 -.212E+02 -.461E+02 -.241E+02 0.227E+02 0.497E+02 0.309E+02 -.149E+01 -.361E+01 -.681E+01 -.539E-03 0.106E-02 0.743E-03 0.212E+02 -.461E+02 0.241E+02 -.227E+02 0.497E+02 -.309E+02 0.149E+01 -.361E+01 0.681E+01 0.539E-03 0.106E-02 -.743E-03 0.212E+02 0.461E+02 0.241E+02 -.227E+02 -.497E+02 -.309E+02 0.149E+01 0.361E+01 0.681E+01 0.539E-03 -.106E-02 -.743E-03 -.212E+02 0.461E+02 -.241E+02 0.227E+02 -.497E+02 0.309E+02 -.149E+01 0.361E+01 -.681E+01 -.539E-03 -.106E-02 0.743E-03 -.478E+02 0.230E+02 0.649E+02 0.527E+02 -.225E+02 -.716E+02 -.495E+01 -.517E+00 0.674E+01 0.449E-03 0.623E-03 -.127E-03 0.478E+02 0.230E+02 -.649E+02 -.527E+02 -.225E+02 0.716E+02 0.495E+01 -.517E+00 -.674E+01 -.449E-03 0.623E-03 0.127E-03 0.478E+02 -.230E+02 -.649E+02 -.527E+02 0.225E+02 0.716E+02 0.495E+01 0.517E+00 -.674E+01 -.449E-03 -.623E-03 0.127E-03 -.478E+02 -.230E+02 0.649E+02 0.527E+02 0.225E+02 -.716E+02 -.495E+01 0.517E+00 0.674E+01 0.449E-03 -.623E-03 -.127E-03 -.372E+02 0.557E+02 -.235E+02 0.408E+02 -.604E+02 0.292E+02 -.350E+01 0.463E+01 -.572E+01 0.174E-03 0.410E-03 0.154E-04 0.372E+02 0.557E+02 0.235E+02 -.408E+02 -.604E+02 -.292E+02 0.350E+01 0.463E+01 0.572E+01 -.174E-03 0.409E-03 -.154E-04 0.372E+02 -.557E+02 0.235E+02 -.408E+02 0.604E+02 -.292E+02 0.350E+01 -.463E+01 0.572E+01 -.174E-03 -.410E-03 -.154E-04 -.372E+02 -.557E+02 -.235E+02 0.408E+02 0.604E+02 0.292E+02 -.350E+01 -.463E+01 -.572E+01 0.174E-03 -.409E-03 0.154E-04 -.270E+01 0.799E+02 -.318E+01 0.340E+01 -.876E+02 0.260E+01 -.729E+00 0.765E+01 0.568E+00 0.477E-03 -.154E-03 -.304E-03 0.270E+01 0.799E+02 0.318E+01 -.340E+01 -.876E+02 -.260E+01 0.729E+00 0.765E+01 -.568E+00 -.477E-03 -.154E-03 0.304E-03 0.270E+01 -.799E+02 0.318E+01 -.340E+01 0.876E+02 -.260E+01 0.729E+00 -.765E+01 -.568E+00 -.477E-03 0.154E-03 0.304E-03 -.270E+01 -.799E+02 -.318E+01 0.340E+01 0.876E+02 0.260E+01 -.729E+00 -.765E+01 0.568E+00 0.477E-03 0.154E-03 -.304E-03 0.451E+02 -.101E+02 0.212E+02 -.519E+02 0.118E+02 -.250E+02 0.671E+01 -.174E+01 0.380E+01 0.254E-03 0.473E-03 -.211E-03 -.451E+02 -.101E+02 -.212E+02 0.519E+02 0.118E+02 0.250E+02 -.671E+01 -.174E+01 -.380E+01 -.253E-03 0.473E-03 0.211E-03 -.451E+02 0.101E+02 -.212E+02 0.519E+02 -.118E+02 0.250E+02 -.671E+01 0.174E+01 -.380E+01 -.254E-03 -.473E-03 0.211E-03 0.451E+02 0.101E+02 0.212E+02 -.519E+02 -.118E+02 -.250E+02 0.671E+01 0.174E+01 0.380E+01 0.253E-03 -.473E-03 -.211E-03 -.593E+02 -.334E-05 0.157E+02 0.663E+02 -.177E-11 -.182E+02 -.705E+01 0.000E+00 0.243E+01 -.801E-03 -.446E-07 0.181E-03 0.593E+02 0.334E-05 -.157E+02 -.663E+02 0.172E-11 0.182E+02 0.705E+01 0.000E+00 -.243E+01 0.801E-03 0.446E-07 -.181E-03 0.134E+02 -.396E-06 -.791E+02 -.138E+02 -.190E-11 0.872E+02 0.435E+00 0.000E+00 -.811E+01 -.105E-02 -.874E-07 -.148E-03 -.134E+02 0.396E-06 0.791E+02 0.138E+02 0.182E-11 -.872E+02 -.435E+00 0.000E+00 0.811E+01 0.105E-02 0.874E-07 0.148E-03 ----------------------------------------------------------------------------------------------- 0.562E-10 -.191E-09 -.591E-10 -.357E-12 -.695E-12 0.654E-12 -.439E-14 -.977E-14 0.178E-14 0.328E-11 0.820E-11 -.325E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37969 0.00000 3.90351 0.002015 -0.000000 -0.008355 5.49852 0.00000 5.42434 -0.002015 -0.000000 0.008355 2.97150 0.00000 8.75154 0.003381 -0.000000 0.011390 15.90670 0.00000 0.57632 -0.003381 -0.000000 -0.011390 22.86770 4.95226 7.82119 0.000664 0.002361 -0.005471 15.75057 4.95226 1.40359 -0.000664 0.002361 0.005471 5.88054 3.04407 1.45512 -0.000664 -0.002361 0.005471 12.99767 3.04407 7.87273 0.000664 -0.002361 -0.005471 9.43910 0.00000 4.66393 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50409 3.99816 4.68970 0.000000 -0.000000 0.000000 14.37412 3.99816 4.63816 0.000000 -0.000000 0.000000 19.55861 4.00481 2.21123 -0.005019 -0.004542 -0.003077 19.05966 4.00481 7.01355 0.005019 -0.004542 0.003077 9.18963 3.99152 7.06509 0.005019 0.004542 0.003077 9.68858 3.99152 2.26277 -0.005019 0.004542 -0.003077 21.19605 5.28097 4.76117 0.022581 -0.007874 -0.004070 17.42222 5.28097 4.46360 -0.022581 -0.007874 0.004070 7.55219 2.71536 4.51514 -0.022581 0.007874 0.004070 11.32602 2.71536 4.81271 0.022581 0.007874 -0.004070 16.94861 2.72852 9.22843 0.010584 -0.001684 0.000000 21.66965 2.72852 -0.00366 -0.010584 -0.001684 -0.000000 11.79962 5.26781 0.04788 -0.010584 0.001684 -0.000000 7.07858 5.26781 9.27997 0.010584 0.001684 0.000000 3.87170 0.00000 2.54087 -0.008438 -0.000000 0.000330 15.00650 0.00000 6.78699 0.008438 -0.000000 -0.000330 2.23408 0.00000 5.70582 0.001625 -0.000000 0.002997 16.64413 0.00000 3.62204 -0.001625 -0.000000 -0.002997 23.24008 6.21451 1.16540 0.002690 -0.003633 0.002139 15.37819 6.21451 8.05938 -0.002690 -0.003633 -0.002139 5.50816 1.78182 8.11092 -0.002690 0.003633 -0.002139 13.37005 1.78182 1.21694 0.002690 0.003633 0.002139 20.33835 3.85454 8.57763 -0.007211 0.009360 -0.009869 18.27991 3.85454 0.64715 0.007211 0.009360 0.009869 8.40988 4.14179 0.69869 0.007211 -0.009360 0.009869 10.46832 4.14179 8.62917 -0.007211 -0.009360 -0.009869 20.78657 4.15447 3.89047 -0.006716 0.022279 0.018098 17.83169 4.15447 5.33431 0.006716 0.022279 -0.018098 7.96167 3.84186 5.38585 0.006716 -0.022279 -0.018098 10.91654 3.84186 3.94201 -0.006716 -0.022279 0.018098 20.61502 5.11963 6.10674 0.006575 0.005682 -0.023194 18.00325 5.11963 3.11803 -0.006575 0.005682 0.023194 8.13322 2.87670 3.16957 -0.006575 -0.005682 0.023194 10.74499 2.87670 6.15828 0.006575 -0.005682 -0.023194 20.75530 6.58079 4.14635 -0.015634 -0.026365 0.007269 17.86297 6.58079 5.07843 0.015634 -0.026365 -0.007269 7.99294 1.41554 5.12997 0.015634 0.026365 -0.007269 10.88527 1.41554 4.19788 -0.015634 0.026365 0.007269 20.29138 1.43869 8.84408 -0.002598 -0.011714 0.002037 18.32689 1.43869 0.38070 0.002598 -0.011714 -0.002037 8.45686 6.55764 0.43224 0.002598 0.011714 -0.002037 10.42135 6.55764 8.89562 -0.002598 0.011714 0.002037 21.13666 2.91789 1.37863 0.001622 0.002016 0.015547 17.48160 2.91789 7.84615 -0.001622 0.002016 -0.015547 7.61157 5.07844 7.89768 -0.001622 -0.002016 -0.015547 11.26663 5.07844 1.43017 0.001622 -0.002016 0.015547 22.68251 5.35314 4.86369 0.005970 -0.007257 0.010242 15.93576 5.35314 4.36109 -0.005970 -0.007257 -0.010242 6.06573 2.64319 4.41263 -0.005970 0.007257 -0.010242 12.81248 2.64319 4.91522 0.005970 0.007257 0.010242 3.39929 2.68144 0.11498 0.025437 -0.005316 0.003439 15.47891 2.68144 9.21288 -0.025437 -0.005316 -0.003439 25.34894 5.31489 9.16134 -0.025437 0.005316 -0.003439 13.26932 5.31489 0.06344 0.025437 0.005316 0.003439 0.70679 0.00000 1.95695 -0.013502 -0.000000 -0.028686 18.17142 0.00000 7.37090 0.013502 -0.000000 0.028686 9.97604 0.00000 6.62248 -0.012393 -0.000000 -0.016655 8.90217 0.00000 2.70537 0.012393 -0.000000 0.016655 3.60356 2.75021 6.07880 -0.007032 0.000544 -0.009156 15.27465 2.75021 3.24906 0.007032 0.000544 0.009156 25.14468 5.24612 3.19752 0.007032 -0.000544 0.009156 13.47359 5.24612 6.02726 -0.007032 -0.000544 -0.009156 20.26348 5.81627 1.51733 -0.005826 0.006695 -0.011594 18.35479 5.81627 7.70745 0.005826 0.006695 0.011594 8.48476 2.18006 7.75899 0.005826 -0.006695 0.011594 10.39345 2.18006 1.56887 -0.005826 -0.006695 -0.011594 19.74383 2.24927 6.13647 -0.004925 -0.001028 0.000330 18.87443 2.24927 3.08831 0.004925 -0.001028 -0.000330 9.00440 5.74706 3.13985 0.004925 0.001028 -0.000330 9.87380 5.74706 6.18801 -0.004925 0.001028 0.000330 3.59265 2.98165 3.17105 0.001629 0.005705 -0.000825 15.28556 2.98165 6.15681 -0.001629 0.005705 0.000825 25.15559 5.01468 6.10527 -0.001629 -0.005705 0.000825 13.46268 5.01468 3.11951 0.001629 -0.005705 -0.000825 12.23682 0.00000 7.90288 -0.005562 -0.000000 -0.018946 6.64139 0.00000 1.42498 0.005562 -0.000000 0.018946 1.67029 0.00000 2.15160 0.026214 -0.000000 0.005142 17.20791 0.00000 7.17626 -0.026214 -0.000000 -0.005142 0.25677 0.00000 2.81758 -0.015544 -0.000000 0.021263 18.62144 0.00000 6.51027 0.015544 -0.000000 -0.021263 10.89187 0.00000 7.02418 0.001219 -0.000000 -0.004402 7.98633 0.00000 2.30368 -0.001219 -0.000000 0.004402 9.38071 0.00000 7.39045 0.001351 -0.000000 0.003585 9.49750 0.00000 1.93741 -0.001351 -0.000000 -0.003585 4.23080 2.44487 6.80418 0.008179 -0.003579 0.006593 14.64741 2.44487 2.52367 -0.008179 -0.003579 -0.006593 24.51744 5.55146 2.47213 -0.008179 0.003579 -0.006593 14.10083 5.55146 6.75264 0.008179 0.003579 0.006593 3.08226 1.94212 5.83399 0.000117 0.000407 0.004263 15.79595 1.94212 3.49387 -0.000117 0.000407 -0.004263 25.66598 6.05420 3.44233 -0.000117 -0.000407 -0.004263 12.95229 6.05420 5.78245 0.000117 -0.000407 0.004263 21.14135 5.76331 1.06715 0.005072 0.002899 0.006216 17.47692 5.76331 8.15763 -0.005072 0.002899 -0.006216 7.60689 2.23302 8.20917 -0.005072 -0.002899 -0.006216 11.27132 2.23302 1.11869 0.005072 -0.002899 0.006216 20.47319 6.26708 2.37183 0.000460 -0.002370 0.003697 18.14508 6.26708 6.85295 -0.000460 -0.002370 -0.003697 8.27505 1.72925 6.90449 -0.000460 0.002370 -0.003697 10.60316 1.72925 2.42337 0.000460 0.002370 0.003697 20.33997 2.30221 5.36571 0.007702 0.015040 -0.014520 18.27830 2.30221 3.85907 -0.007702 0.015040 0.014520 8.40827 5.69412 3.91061 -0.007702 -0.015040 0.014520 10.46994 5.69412 5.41724 0.007702 -0.015040 -0.014520 20.18813 1.69098 6.81173 0.005852 0.003469 -0.010349 18.43013 1.69098 2.41305 -0.005852 0.003469 0.010349 8.56010 6.30535 2.46458 -0.005852 -0.003469 0.010349 10.31810 6.30535 6.86327 0.005852 -0.003469 -0.010349 3.67856 1.99880 3.09212 0.001144 -0.008620 0.000540 15.19965 1.99880 6.23574 -0.001144 -0.008620 -0.000540 25.06968 5.99753 6.18420 -0.001144 0.008620 -0.000540 13.54859 5.99753 3.04058 0.001144 0.008620 0.000540 22.49205 3.18649 2.59005 -0.002353 0.006040 -0.002673 16.12622 3.18649 6.63473 0.002353 0.006040 0.002673 6.25619 4.80984 6.68627 0.002353 -0.006040 0.002673 12.62202 4.80984 2.64159 -0.002353 -0.006040 -0.002673 13.18488 0.00000 7.60752 0.013670 -0.000000 -0.013495 5.69333 0.00000 1.72033 -0.013670 -0.000000 0.013495 12.21107 0.00000 8.88404 0.003474 -0.000000 0.013458 6.66713 0.00000 0.44382 -0.003474 -0.000000 -0.013458 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2165211055 eV energy without entropy= -689.2165211055 energy(sigma->0) = -689.21652111 d Force = 0.4963416E-03[ 0.118E-03, 0.875E-03] d Energy = 0.5782239E-03-0.819E-04 d Force =-0.5125921E+00[-0.511E+00,-0.514E+00] d Ewald =-0.2099748E+01 0.159E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.6043832E-03 (-0.7367801E-03) number of electron 559.9999943 magnetization augmentation part 35.1139164 magnetization free energy = -0.676507775849E+03 energy without entropy= -0.676507775849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.7736067E-05 (-0.1937892E-04) number of electron 559.9999943 magnetization augmentation part 35.1127880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0302 1.0302 free energy = -0.676507783585E+03 energy without entropy= -0.676507783585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1544424E-05 (-0.7354833E-06) number of electron 559.9999943 magnetization augmentation part 35.1127880 magnetization free energy = -0.676507782041E+03 energy without entropy= -0.676507782041E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2642 2 -35.2642 3 -34.9031 4 -34.9031 5 -34.8129 6 -34.8129 7 -34.8129 8 -34.8129 9 -38.9017 10 -38.9471 11 -38.8422 12 -38.8422 13 -38.8261 14 -38.8261 15 -38.8261 16 -38.8261 17 -95.0210 18 -95.0210 19 -95.0210 20 -95.0210 21 -94.6877 22 -94.6877 23 -94.6877 24 -94.6877 25 -93.7566 26 -93.7566 27 -93.2167 28 -93.2167 29 -93.0893 30 -93.0893 31 -93.0893 32 -93.0893 33 -74.2703 34 -74.2703 35 -74.2703 36 -74.2703 37 -74.5430 38 -74.5430 39 -74.5430 40 -74.5430 41 -74.4980 42 -74.4980 43 -74.4980 44 -74.4980 45 -74.7033 46 -74.7033 47 -74.7033 48 -74.7033 49 -74.4039 50 -74.4039 51 -74.4039 52 -74.4039 53 -74.3585 54 -74.3585 55 -74.3585 56 -74.3585 57 -74.5976 58 -74.5976 59 -74.5976 60 -74.5976 61 -74.0278 62 -74.0278 63 -74.0278 64 -74.0278 65 -75.0251 66 -75.0251 67 -74.6765 68 -74.6765 69 -74.9376 70 -74.9376 71 -74.9376 72 -74.9376 73 -74.6970 74 -74.6970 75 -74.6970 76 -74.6970 77 -75.2561 78 -75.2561 79 -75.2561 80 -75.2561 81 -74.9415 82 -74.9414 83 -74.9415 84 -74.9414 85 -74.9221 86 -74.9221 87 -38.5341 88 -38.5341 89 -38.9495 90 -38.9495 91 -37.8174 92 -37.8174 93 -38.7614 94 -38.7614 95 -38.0701 96 -38.0702 97 -38.0701 98 -38.0702 99 -38.4052 100 -38.4053 101 -38.4052 102 -38.4053 103 -38.1028 104 -38.1029 105 -38.1028 106 -38.1029 107 -38.3130 108 -38.3130 109 -38.3130 110 -38.3130 111 -38.9472 112 -38.9472 113 -38.9472 114 -38.9472 115 -38.7606 116 -38.7606 117 -38.7606 118 -38.7606 119 -38.4343 120 -38.4343 121 -38.4343 122 -38.4343 123 -38.2440 124 -38.2440 125 -38.2440 126 -38.2440 127 -38.4227 128 -38.4227 129 -38.5638 130 -38.5638 E-fermi : -0.0437 XC(G=0): -8.6679 alpha+bet : -7.9176 Fermi energy: -0.0437362583 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9887 2.00000 2 -27.9887 2.00000 3 -27.6462 2.00000 4 -27.6461 2.00000 5 -27.5506 2.00000 6 -27.5506 2.00000 7 -27.5442 2.00000 8 -27.5441 2.00000 9 -23.4695 2.00000 10 -23.4599 2.00000 11 -23.4004 2.00000 12 -23.3971 2.00000 13 -23.1222 2.00000 14 -23.1167 2.00000 15 -23.0623 2.00000 16 -23.0575 2.00000 17 -20.0128 2.00000 18 -19.9796 2.00000 19 -19.9467 2.00000 20 -19.9079 2.00000 21 -19.7800 2.00000 22 -19.7581 2.00000 23 -19.7352 2.00000 24 -19.7336 2.00000 25 -19.6973 2.00000 26 -19.6707 2.00000 27 -19.6342 2.00000 28 -19.6317 2.00000 29 -19.5584 2.00000 30 -19.5507 2.00000 31 -19.5424 2.00000 32 -19.5366 2.00000 33 -19.5313 2.00000 34 -19.5008 2.00000 35 -19.4961 2.00000 36 -19.4862 2.00000 37 -19.3087 2.00000 38 -19.2763 2.00000 39 -19.2286 2.00000 40 -19.2259 2.00000 41 -19.2170 2.00000 42 -19.2059 2.00000 43 -19.1848 2.00000 44 -19.1843 2.00000 45 -19.1767 2.00000 46 -19.1700 2.00000 47 -19.1162 2.00000 48 -19.1041 2.00000 49 -19.0862 2.00000 50 -19.0514 2.00000 51 -18.9619 2.00000 52 -18.9267 2.00000 53 -18.9227 2.00000 54 -18.9176 2.00000 55 -18.8778 2.00000 56 -18.8626 2.00000 57 -18.8624 2.00000 58 -18.8591 2.00000 59 -18.8259 2.00000 60 -18.8052 2.00000 61 -18.7694 2.00000 62 -18.7450 2.00000 63 -13.4329 2.00000 64 -13.4314 2.00000 65 -12.8713 2.00000 66 -12.8656 2.00000 67 -12.8080 2.00000 68 -12.8050 2.00000 69 -12.7276 2.00000 70 -12.7252 2.00000 71 -11.5021 2.00000 72 -11.5019 2.00000 73 -11.4950 2.00000 74 -11.4927 2.00000 75 -11.4628 2.00000 76 -11.4628 2.00000 77 -11.1842 2.00000 78 -11.1792 2.00000 79 -11.1601 2.00000 80 -11.1546 2.00000 81 -11.1533 2.00000 82 -11.1495 2.00000 83 -11.1299 2.00000 84 -11.1256 2.00000 85 -11.1000 2.00000 86 -11.0962 2.00000 87 -11.0705 2.00000 88 -11.0665 2.00000 89 -11.0474 2.00000 90 -11.0430 2.00000 91 -11.0409 2.00000 92 -11.0406 2.00000 93 -11.0310 2.00000 94 -11.0290 2.00000 95 -9.4887 2.00000 96 -9.3108 2.00000 97 -9.2830 2.00000 98 -9.1057 2.00000 99 -9.0622 2.00000 100 -8.8214 2.00000 101 -8.8141 2.00000 102 -8.6654 2.00000 103 -8.0830 2.00000 104 -7.9250 2.00000 105 -7.8599 2.00000 106 -7.7058 2.00000 107 -7.6997 2.00000 108 -7.6730 2.00000 109 -7.6483 2.00000 110 -7.6138 2.00000 111 -7.5928 2.00000 112 -7.5232 2.00000 113 -7.4839 2.00000 114 -7.4584 2.00000 115 -7.4420 2.00000 116 -7.4354 2.00000 117 -7.4048 2.00000 118 -7.3433 2.00000 119 -7.3310 2.00000 120 -7.3020 2.00000 121 -7.2575 2.00000 122 -7.1848 2.00000 123 -7.1767 2.00000 124 -7.0656 2.00000 125 -7.0287 2.00000 126 -6.9708 2.00000 127 -6.9650 2.00000 128 -6.8575 2.00000 129 -6.7907 2.00000 130 -6.7459 2.00000 131 -6.6523 2.00000 132 -6.6499 2.00000 133 -6.6377 2.00000 134 -6.5951 2.00000 135 -6.5685 2.00000 136 -6.5247 2.00000 137 -6.3771 2.00000 138 -6.3719 2.00000 139 -6.3408 2.00000 140 -6.2424 2.00000 141 -6.2178 2.00000 142 -6.2017 2.00000 143 -6.0956 2.00000 144 -6.0858 2.00000 145 -5.9404 2.00000 146 -5.9399 2.00000 147 -5.7506 2.00000 148 -5.7081 2.00000 149 -5.3531 2.00000 150 -5.3161 2.00000 151 -5.1750 2.00000 152 -5.1504 2.00000 153 -4.9462 2.00000 154 -4.8649 2.00000 155 -4.8609 2.00000 156 -4.8555 2.00000 157 -4.7796 2.00000 158 -4.6859 2.00000 159 -4.6273 2.00000 160 -4.5921 2.00000 161 -4.5825 2.00000 162 -4.5265 2.00000 163 -4.4465 2.00000 164 -4.4279 2.00000 165 -4.3370 2.00000 166 -4.3025 2.00000 167 -4.1409 2.00000 168 -4.1268 2.00000 169 -3.8241 2.00000 170 -3.7515 2.00000 171 -3.7382 2.00000 172 -3.7052 2.00000 173 -3.6504 2.00000 174 -3.6091 2.00000 175 -3.5382 2.00000 176 -3.5013 2.00000 177 -3.4753 2.00000 178 -3.4519 2.00000 179 -3.4248 2.00000 180 -3.3616 2.00000 181 -3.2774 2.00000 182 -3.2659 2.00000 183 -3.2478 2.00000 184 -3.2345 2.00000 185 -3.2103 2.00000 186 -3.1907 2.00000 187 -3.1877 2.00000 188 -3.1455 2.00000 189 -3.1346 2.00000 190 -3.1021 2.00000 191 -3.0721 2.00000 192 -2.9982 2.00000 193 -2.9833 2.00000 194 -2.9761 2.00000 195 -2.9141 2.00000 196 -2.8658 2.00000 197 -2.8350 2.00000 198 -2.8328 2.00000 199 -2.8228 2.00000 200 -2.7576 2.00000 201 -2.7468 2.00000 202 -2.6881 2.00000 203 -2.5854 2.00000 204 -2.5742 2.00000 205 -2.5614 2.00000 206 -2.5309 2.00000 207 -2.5260 2.00000 208 -2.5035 2.00000 209 -2.4058 2.00000 210 -2.3854 2.00000 211 -2.3273 2.00000 212 -2.2904 2.00000 213 -2.2737 2.00000 214 -2.2454 2.00000 215 -2.2297 2.00000 216 -2.2224 2.00000 217 -2.1584 2.00000 218 -2.1265 2.00000 219 -2.0812 2.00000 220 -2.0121 2.00000 221 -1.9641 2.00000 222 -1.9535 2.00000 223 -1.9065 2.00000 224 -1.7753 2.00000 225 -1.7751 2.00000 226 -1.7527 2.00000 227 -1.7408 2.00000 228 -1.7035 2.00000 229 -1.5909 2.00000 230 -1.5794 2.00000 231 -1.5513 2.00000 232 -1.5415 2.00000 233 -1.5061 2.00000 234 -1.4939 2.00000 235 -1.4111 2.00000 236 -1.3887 2.00000 237 -1.3340 2.00000 238 -1.2783 2.00000 239 -1.2605 2.00000 240 -1.2344 2.00000 241 -1.2169 2.00000 242 -1.1973 2.00000 243 -1.1947 2.00000 244 -1.1899 2.00000 245 -1.1458 2.00000 246 -1.0996 2.00000 247 -1.0927 2.00000 248 -1.0664 2.00000 249 -1.0600 2.00000 250 -1.0501 2.00000 251 -1.0431 2.00000 252 -0.9751 2.00000 253 -0.9743 2.00000 254 -0.9599 2.00000 255 -0.9508 2.00000 256 -0.9208 2.00000 257 -0.9112 2.00000 258 -0.8845 2.00000 259 -0.8815 2.00000 260 -0.8694 2.00000 261 -0.8541 2.00000 262 -0.8523 2.00000 263 -0.8376 2.00000 264 -0.8247 2.00000 265 -0.8126 2.00000 266 -0.8103 2.00000 267 -0.7441 2.00000 268 -0.7343 2.00000 269 -0.7106 2.00000 270 -0.7101 2.00000 271 -0.6667 2.00000 272 -0.6504 2.00000 273 -0.6469 2.00000 274 -0.6442 2.00000 275 -0.5727 2.00000 276 -0.5548 2.00000 277 -0.5429 2.00000 278 -0.5413 2.00000 279 -0.3604 2.00000 280 -0.3468 2.00000 281 4.6547 0.00000 282 5.7842 0.00000 283 6.0064 0.00000 284 6.2886 0.00000 285 6.4087 0.00000 286 6.5938 0.00000 287 6.6318 0.00000 288 6.7204 0.00000 289 6.8755 0.00000 290 6.9309 0.00000 291 7.0763 0.00000 292 7.1399 0.00000 293 7.1424 0.00000 294 7.2184 0.00000 295 7.3156 0.00000 296 7.3254 0.00000 297 7.3714 0.00000 298 7.4228 0.00000 299 7.6090 0.00000 300 7.6575 0.00000 301 7.6691 0.00000 302 7.6972 0.00000 303 7.7788 0.00000 304 7.7795 0.00000 305 7.7795 0.00000 306 7.8141 0.00000 307 7.8264 0.00000 308 7.9096 0.00000 309 7.9368 0.00000 310 7.9987 0.00000 311 8.0105 0.00000 312 8.0234 0.00000 313 8.0390 0.00000 314 8.0907 0.00000 315 8.1379 0.00000 316 8.1510 0.00000 317 8.1541 0.00000 318 8.1749 0.00000 319 8.2098 0.00000 320 8.2694 0.00000 321 8.2713 0.00000 322 8.2790 0.00000 323 8.3347 0.00000 324 8.4274 0.00000 325 8.4290 0.00000 326 8.4372 0.00000 327 8.4727 0.00000 328 8.4990 0.00000 329 8.5262 0.00000 330 8.6089 0.00000 331 8.6629 0.00000 332 8.6784 0.00000 333 8.6829 0.00000 334 8.6941 0.00000 335 8.7374 0.00000 336 8.7673 0.00000 337 8.7959 0.00000 338 8.7983 0.00000 339 8.9246 0.00000 340 8.9324 0.00000 341 8.9366 0.00000 342 8.9606 0.00000 343 8.9899 0.00000 344 9.0108 0.00000 345 9.0425 0.00000 346 9.0484 0.00000 347 9.1210 0.00000 348 9.1622 0.00000 349 9.1801 0.00000 350 9.2077 0.00000 351 9.2203 0.00000 352 9.2588 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9887 2.00000 2 -27.9887 2.00000 3 -27.6461 2.00000 4 -27.6461 2.00000 5 -27.5506 2.00000 6 -27.5506 2.00000 7 -27.5442 2.00000 8 -27.5441 2.00000 9 -23.4687 2.00000 10 -23.4607 2.00000 11 -23.4012 2.00000 12 -23.3962 2.00000 13 -23.1227 2.00000 14 -23.1161 2.00000 15 -23.0617 2.00000 16 -23.0581 2.00000 17 -20.0126 2.00000 18 -19.9799 2.00000 19 -19.9463 2.00000 20 -19.9087 2.00000 21 -19.7775 2.00000 22 -19.7573 2.00000 23 -19.7370 2.00000 24 -19.7346 2.00000 25 -19.6975 2.00000 26 -19.6695 2.00000 27 -19.6345 2.00000 28 -19.6338 2.00000 29 -19.5568 2.00000 30 -19.5525 2.00000 31 -19.5464 2.00000 32 -19.5339 2.00000 33 -19.5285 2.00000 34 -19.5030 2.00000 35 -19.4907 2.00000 36 -19.4895 2.00000 37 -19.3060 2.00000 38 -19.2787 2.00000 39 -19.2325 2.00000 40 -19.2223 2.00000 41 -19.2182 2.00000 42 -19.2081 2.00000 43 -19.1886 2.00000 44 -19.1815 2.00000 45 -19.1754 2.00000 46 -19.1685 2.00000 47 -19.1107 2.00000 48 -19.1098 2.00000 49 -19.0793 2.00000 50 -19.0570 2.00000 51 -18.9615 2.00000 52 -18.9268 2.00000 53 -18.9235 2.00000 54 -18.9178 2.00000 55 -18.8784 2.00000 56 -18.8617 2.00000 57 -18.8617 2.00000 58 -18.8593 2.00000 59 -18.8259 2.00000 60 -18.8051 2.00000 61 -18.7695 2.00000 62 -18.7451 2.00000 63 -13.4322 2.00000 64 -13.4321 2.00000 65 -12.8689 2.00000 66 -12.8682 2.00000 67 -12.8068 2.00000 68 -12.8063 2.00000 69 -12.7265 2.00000 70 -12.7260 2.00000 71 -11.5023 2.00000 72 -11.5019 2.00000 73 -11.4943 2.00000 74 -11.4934 2.00000 75 -11.4629 2.00000 76 -11.4627 2.00000 77 -11.1821 2.00000 78 -11.1819 2.00000 79 -11.1600 2.00000 80 -11.1598 2.00000 81 -11.1482 2.00000 82 -11.1481 2.00000 83 -11.1290 2.00000 84 -11.1287 2.00000 85 -11.0977 2.00000 86 -11.0977 2.00000 87 -11.0685 2.00000 88 -11.0684 2.00000 89 -11.0456 2.00000 90 -11.0452 2.00000 91 -11.0411 2.00000 92 -11.0408 2.00000 93 -11.0299 2.00000 94 -11.0299 2.00000 95 -9.4799 2.00000 96 -9.3323 2.00000 97 -9.2697 2.00000 98 -9.1358 2.00000 99 -9.0073 2.00000 100 -8.8731 2.00000 101 -8.7861 2.00000 102 -8.6689 2.00000 103 -8.0699 2.00000 104 -7.9500 2.00000 105 -7.8618 2.00000 106 -7.6989 2.00000 107 -7.6917 2.00000 108 -7.6705 2.00000 109 -7.6405 2.00000 110 -7.6337 2.00000 111 -7.5625 2.00000 112 -7.5505 2.00000 113 -7.4836 2.00000 114 -7.4417 2.00000 115 -7.4315 2.00000 116 -7.4289 2.00000 117 -7.3832 2.00000 118 -7.3759 2.00000 119 -7.3210 2.00000 120 -7.3109 2.00000 121 -7.2459 2.00000 122 -7.1925 2.00000 123 -7.1573 2.00000 124 -7.0871 2.00000 125 -7.0179 2.00000 126 -6.9958 2.00000 127 -6.9725 2.00000 128 -6.9309 2.00000 129 -6.7424 2.00000 130 -6.7186 2.00000 131 -6.6821 2.00000 132 -6.6477 2.00000 133 -6.6120 2.00000 134 -6.5751 2.00000 135 -6.5585 2.00000 136 -6.5231 2.00000 137 -6.4230 2.00000 138 -6.3510 2.00000 139 -6.3446 2.00000 140 -6.2366 2.00000 141 -6.2283 2.00000 142 -6.2022 2.00000 143 -6.0904 2.00000 144 -6.0881 2.00000 145 -5.9480 2.00000 146 -5.9305 2.00000 147 -5.7411 2.00000 148 -5.7177 2.00000 149 -5.3424 2.00000 150 -5.3233 2.00000 151 -5.1969 2.00000 152 -5.1464 2.00000 153 -4.9160 2.00000 154 -4.9004 2.00000 155 -4.8547 2.00000 156 -4.7988 2.00000 157 -4.7706 2.00000 158 -4.7317 2.00000 159 -4.6085 2.00000 160 -4.5910 2.00000 161 -4.5693 2.00000 162 -4.5504 2.00000 163 -4.4416 2.00000 164 -4.4313 2.00000 165 -4.3297 2.00000 166 -4.3275 2.00000 167 -4.1497 2.00000 168 -4.1219 2.00000 169 -3.8344 2.00000 170 -3.7662 2.00000 171 -3.7179 2.00000 172 -3.7017 2.00000 173 -3.6422 2.00000 174 -3.6130 2.00000 175 -3.5599 2.00000 176 -3.5181 2.00000 177 -3.4680 2.00000 178 -3.4576 2.00000 179 -3.4110 2.00000 180 -3.3825 2.00000 181 -3.2714 2.00000 182 -3.2547 2.00000 183 -3.2347 2.00000 184 -3.2279 2.00000 185 -3.1926 2.00000 186 -3.1794 2.00000 187 -3.1742 2.00000 188 -3.1716 2.00000 189 -3.1344 2.00000 190 -3.1031 2.00000 191 -3.0750 2.00000 192 -2.9928 2.00000 193 -2.9856 2.00000 194 -2.9563 2.00000 195 -2.9274 2.00000 196 -2.8932 2.00000 197 -2.8755 2.00000 198 -2.8294 2.00000 199 -2.7993 2.00000 200 -2.7387 2.00000 201 -2.7145 2.00000 202 -2.7037 2.00000 203 -2.5777 2.00000 204 -2.5663 2.00000 205 -2.5522 2.00000 206 -2.5381 2.00000 207 -2.5256 2.00000 208 -2.5095 2.00000 209 -2.4170 2.00000 210 -2.3810 2.00000 211 -2.3121 2.00000 212 -2.3100 2.00000 213 -2.2589 2.00000 214 -2.2512 2.00000 215 -2.2181 2.00000 216 -2.2099 2.00000 217 -2.1665 2.00000 218 -2.1312 2.00000 219 -2.1176 2.00000 220 -1.9978 2.00000 221 -1.9748 2.00000 222 -1.9467 2.00000 223 -1.8955 2.00000 224 -1.7849 2.00000 225 -1.7817 2.00000 226 -1.7510 2.00000 227 -1.7306 2.00000 228 -1.7198 2.00000 229 -1.5862 2.00000 230 -1.5838 2.00000 231 -1.5385 2.00000 232 -1.5339 2.00000 233 -1.5174 2.00000 234 -1.4634 2.00000 235 -1.4109 2.00000 236 -1.4031 2.00000 237 -1.3342 2.00000 238 -1.2771 2.00000 239 -1.2739 2.00000 240 -1.2258 2.00000 241 -1.2245 2.00000 242 -1.1984 2.00000 243 -1.1897 2.00000 244 -1.1724 2.00000 245 -1.1390 2.00000 246 -1.1179 2.00000 247 -1.1011 2.00000 248 -1.0895 2.00000 249 -1.0552 2.00000 250 -1.0275 2.00000 251 -1.0213 2.00000 252 -1.0126 2.00000 253 -0.9854 2.00000 254 -0.9645 2.00000 255 -0.9360 2.00000 256 -0.9264 2.00000 257 -0.9231 2.00000 258 -0.8959 2.00000 259 -0.8907 2.00000 260 -0.8659 2.00000 261 -0.8613 2.00000 262 -0.8252 2.00000 263 -0.8206 2.00000 264 -0.8018 2.00000 265 -0.7939 2.00000 266 -0.7793 2.00000 267 -0.7719 2.00000 268 -0.7440 2.00000 269 -0.7225 2.00000 270 -0.7205 2.00000 271 -0.6838 2.00000 272 -0.6564 2.00000 273 -0.6542 2.00000 274 -0.6353 2.00000 275 -0.5763 2.00000 276 -0.5651 2.00000 277 -0.5616 2.00000 278 -0.4876 2.00000 279 -0.3690 2.00000 280 -0.3580 2.00000 281 5.0026 0.00000 282 5.1819 0.00000 283 6.1039 0.00000 284 6.1912 0.00000 285 6.4213 0.00000 286 6.6100 0.00000 287 6.6488 0.00000 288 6.7823 0.00000 289 6.9262 0.00000 290 7.0357 0.00000 291 7.1099 0.00000 292 7.2010 0.00000 293 7.2817 0.00000 294 7.2977 0.00000 295 7.3165 0.00000 296 7.3645 0.00000 297 7.3880 0.00000 298 7.4981 0.00000 299 7.5617 0.00000 300 7.5624 0.00000 301 7.6309 0.00000 302 7.6328 0.00000 303 7.7173 0.00000 304 7.7698 0.00000 305 7.7779 0.00000 306 7.8019 0.00000 307 7.8804 0.00000 308 7.9122 0.00000 309 7.9141 0.00000 310 7.9575 0.00000 311 7.9604 0.00000 312 8.0047 0.00000 313 8.0394 0.00000 314 8.0503 0.00000 315 8.0854 0.00000 316 8.0981 0.00000 317 8.1443 0.00000 318 8.1988 0.00000 319 8.2139 0.00000 320 8.2503 0.00000 321 8.3079 0.00000 322 8.3207 0.00000 323 8.3573 0.00000 324 8.3958 0.00000 325 8.4432 0.00000 326 8.4616 0.00000 327 8.4867 0.00000 328 8.4930 0.00000 329 8.5270 0.00000 330 8.5380 0.00000 331 8.5783 0.00000 332 8.6402 0.00000 333 8.6522 0.00000 334 8.7164 0.00000 335 8.7291 0.00000 336 8.7972 0.00000 337 8.8016 0.00000 338 8.8483 0.00000 339 8.8662 0.00000 340 8.9397 0.00000 341 8.9466 0.00000 342 8.9844 0.00000 343 8.9872 0.00000 344 9.0163 0.00000 345 9.0261 0.00000 346 9.0406 0.00000 347 9.1372 0.00000 348 9.1823 0.00000 349 9.1963 0.00000 350 9.2078 0.00000 351 9.2167 0.00000 352 9.2577 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9887 2.00000 2 -27.9887 2.00000 3 -27.6462 2.00000 4 -27.6461 2.00000 5 -27.5506 2.00000 6 -27.5506 2.00000 7 -27.5442 2.00000 8 -27.5441 2.00000 9 -23.4679 2.00000 10 -23.4615 2.00000 11 -23.4021 2.00000 12 -23.3954 2.00000 13 -23.1232 2.00000 14 -23.1156 2.00000 15 -23.0612 2.00000 16 -23.0587 2.00000 17 -20.0132 2.00000 18 -19.9792 2.00000 19 -19.9464 2.00000 20 -19.9084 2.00000 21 -19.7750 2.00000 22 -19.7575 2.00000 23 -19.7385 2.00000 24 -19.7358 2.00000 25 -19.6979 2.00000 26 -19.6681 2.00000 27 -19.6363 2.00000 28 -19.6342 2.00000 29 -19.5537 2.00000 30 -19.5536 2.00000 31 -19.5517 2.00000 32 -19.5316 2.00000 33 -19.5255 2.00000 34 -19.5055 2.00000 35 -19.4909 2.00000 36 -19.4883 2.00000 37 -19.3023 2.00000 38 -19.2810 2.00000 39 -19.2377 2.00000 40 -19.2225 2.00000 41 -19.2159 2.00000 42 -19.2097 2.00000 43 -19.1908 2.00000 44 -19.1777 2.00000 45 -19.1753 2.00000 46 -19.1690 2.00000 47 -19.1142 2.00000 48 -19.1022 2.00000 49 -19.0749 2.00000 50 -19.0639 2.00000 51 -18.9619 2.00000 52 -18.9259 2.00000 53 -18.9238 2.00000 54 -18.9187 2.00000 55 -18.8790 2.00000 56 -18.8610 2.00000 57 -18.8605 2.00000 58 -18.8601 2.00000 59 -18.8259 2.00000 60 -18.8051 2.00000 61 -18.7697 2.00000 62 -18.7452 2.00000 63 -13.4329 2.00000 64 -13.4314 2.00000 65 -12.8710 2.00000 66 -12.8662 2.00000 67 -12.8074 2.00000 68 -12.8053 2.00000 69 -12.7279 2.00000 70 -12.7246 2.00000 71 -11.5027 2.00000 72 -11.5017 2.00000 73 -11.4941 2.00000 74 -11.4935 2.00000 75 -11.4629 2.00000 76 -11.4627 2.00000 77 -11.1839 2.00000 78 -11.1795 2.00000 79 -11.1597 2.00000 80 -11.1555 2.00000 81 -11.1540 2.00000 82 -11.1490 2.00000 83 -11.1307 2.00000 84 -11.1250 2.00000 85 -11.0996 2.00000 86 -11.0972 2.00000 87 -11.0707 2.00000 88 -11.0662 2.00000 89 -11.0479 2.00000 90 -11.0424 2.00000 91 -11.0417 2.00000 92 -11.0402 2.00000 93 -11.0310 2.00000 94 -11.0290 2.00000 95 -9.4886 2.00000 96 -9.3047 2.00000 97 -9.2737 2.00000 98 -9.1217 2.00000 99 -9.0348 2.00000 100 -8.8594 2.00000 101 -8.8490 2.00000 102 -8.6145 2.00000 103 -8.0747 2.00000 104 -7.9389 2.00000 105 -7.8673 2.00000 106 -7.7237 2.00000 107 -7.6946 2.00000 108 -7.6676 2.00000 109 -7.6414 2.00000 110 -7.6144 2.00000 111 -7.6142 2.00000 112 -7.4929 2.00000 113 -7.4597 2.00000 114 -7.4554 2.00000 115 -7.4398 2.00000 116 -7.4245 2.00000 117 -7.3940 2.00000 118 -7.3533 2.00000 119 -7.3159 2.00000 120 -7.2990 2.00000 121 -7.2445 2.00000 122 -7.2235 2.00000 123 -7.1972 2.00000 124 -7.0885 2.00000 125 -7.0210 2.00000 126 -6.9734 2.00000 127 -6.9590 2.00000 128 -6.8876 2.00000 129 -6.8199 2.00000 130 -6.7531 2.00000 131 -6.6405 2.00000 132 -6.6314 2.00000 133 -6.6112 2.00000 134 -6.5656 2.00000 135 -6.5408 2.00000 136 -6.5376 2.00000 137 -6.4231 2.00000 138 -6.3647 2.00000 139 -6.3487 2.00000 140 -6.2327 2.00000 141 -6.2262 2.00000 142 -6.1952 2.00000 143 -6.0998 2.00000 144 -6.0820 2.00000 145 -5.9582 2.00000 146 -5.9180 2.00000 147 -5.7320 2.00000 148 -5.7274 2.00000 149 -5.3723 2.00000 150 -5.2747 2.00000 151 -5.2188 2.00000 152 -5.1430 2.00000 153 -4.9431 2.00000 154 -4.9011 2.00000 155 -4.8140 2.00000 156 -4.7933 2.00000 157 -4.7898 2.00000 158 -4.6862 2.00000 159 -4.6608 2.00000 160 -4.5792 2.00000 161 -4.5544 2.00000 162 -4.5448 2.00000 163 -4.5104 2.00000 164 -4.3736 2.00000 165 -4.3441 2.00000 166 -4.3338 2.00000 167 -4.1548 2.00000 168 -4.1169 2.00000 169 -3.8494 2.00000 170 -3.7420 2.00000 171 -3.7386 2.00000 172 -3.6953 2.00000 173 -3.6432 2.00000 174 -3.6334 2.00000 175 -3.5199 2.00000 176 -3.5078 2.00000 177 -3.4997 2.00000 178 -3.4247 2.00000 179 -3.4105 2.00000 180 -3.4053 2.00000 181 -3.2952 2.00000 182 -3.2717 2.00000 183 -3.2358 2.00000 184 -3.2196 2.00000 185 -3.1977 2.00000 186 -3.1780 2.00000 187 -3.1699 2.00000 188 -3.1603 2.00000 189 -3.1055 2.00000 190 -3.1003 2.00000 191 -3.0828 2.00000 192 -3.0175 2.00000 193 -3.0013 2.00000 194 -2.9422 2.00000 195 -2.9161 2.00000 196 -2.8849 2.00000 197 -2.8624 2.00000 198 -2.8157 2.00000 199 -2.7928 2.00000 200 -2.7338 2.00000 201 -2.7333 2.00000 202 -2.6811 2.00000 203 -2.5864 2.00000 204 -2.5750 2.00000 205 -2.5590 2.00000 206 -2.5453 2.00000 207 -2.5283 2.00000 208 -2.4919 2.00000 209 -2.4290 2.00000 210 -2.3793 2.00000 211 -2.3322 2.00000 212 -2.2748 2.00000 213 -2.2686 2.00000 214 -2.2583 2.00000 215 -2.2076 2.00000 216 -2.2042 2.00000 217 -2.2002 2.00000 218 -2.1100 2.00000 219 -2.0724 2.00000 220 -2.0258 2.00000 221 -1.9597 2.00000 222 -1.9565 2.00000 223 -1.9095 2.00000 224 -1.7963 2.00000 225 -1.7722 2.00000 226 -1.7697 2.00000 227 -1.7498 2.00000 228 -1.7060 2.00000 229 -1.5920 2.00000 230 -1.5686 2.00000 231 -1.5421 2.00000 232 -1.5232 2.00000 233 -1.5223 2.00000 234 -1.4577 2.00000 235 -1.4089 2.00000 236 -1.3977 2.00000 237 -1.3463 2.00000 238 -1.2746 2.00000 239 -1.2646 2.00000 240 -1.2599 2.00000 241 -1.2344 2.00000 242 -1.2022 2.00000 243 -1.1814 2.00000 244 -1.1762 2.00000 245 -1.1376 2.00000 246 -1.1204 2.00000 247 -1.0795 2.00000 248 -1.0721 2.00000 249 -1.0659 2.00000 250 -1.0449 2.00000 251 -1.0185 2.00000 252 -1.0032 2.00000 253 -0.9623 2.00000 254 -0.9583 2.00000 255 -0.9564 2.00000 256 -0.9122 2.00000 257 -0.9100 2.00000 258 -0.8931 2.00000 259 -0.8926 2.00000 260 -0.8882 2.00000 261 -0.8761 2.00000 262 -0.8409 2.00000 263 -0.8354 2.00000 264 -0.8077 2.00000 265 -0.7866 2.00000 266 -0.7756 2.00000 267 -0.7732 2.00000 268 -0.7183 2.00000 269 -0.7169 2.00000 270 -0.6995 2.00000 271 -0.6811 2.00000 272 -0.6806 2.00000 273 -0.6550 2.00000 274 -0.6359 2.00000 275 -0.5872 2.00000 276 -0.5643 2.00000 277 -0.5623 2.00000 278 -0.4930 2.00000 279 -0.3655 2.00000 280 -0.3503 2.00000 281 5.1831 0.00000 282 5.4002 0.00000 283 5.4501 0.00000 284 5.9822 0.00000 285 6.5528 0.00000 286 6.6600 0.00000 287 6.8742 0.00000 288 6.9431 0.00000 289 6.9546 0.00000 290 7.1015 0.00000 291 7.1170 0.00000 292 7.1435 0.00000 293 7.2781 0.00000 294 7.3534 0.00000 295 7.3703 0.00000 296 7.3788 0.00000 297 7.4056 0.00000 298 7.4490 0.00000 299 7.4509 0.00000 300 7.5423 0.00000 301 7.5790 0.00000 302 7.7335 0.00000 303 7.7413 0.00000 304 7.7636 0.00000 305 7.7895 0.00000 306 7.8383 0.00000 307 7.8449 0.00000 308 7.9090 0.00000 309 7.9168 0.00000 310 7.9476 0.00000 311 7.9764 0.00000 312 7.9890 0.00000 313 8.0352 0.00000 314 8.0531 0.00000 315 8.0749 0.00000 316 8.0837 0.00000 317 8.1403 0.00000 318 8.1439 0.00000 319 8.1828 0.00000 320 8.2454 0.00000 321 8.2459 0.00000 322 8.2619 0.00000 323 8.4046 0.00000 324 8.4114 0.00000 325 8.4335 0.00000 326 8.4545 0.00000 327 8.4899 0.00000 328 8.5043 0.00000 329 8.5741 0.00000 330 8.5827 0.00000 331 8.6276 0.00000 332 8.6913 0.00000 333 8.6974 0.00000 334 8.7376 0.00000 335 8.7472 0.00000 336 8.7787 0.00000 337 8.7951 0.00000 338 8.8061 0.00000 339 8.8221 0.00000 340 8.8429 0.00000 341 8.9041 0.00000 342 8.9042 0.00000 343 8.9233 0.00000 344 9.0342 0.00000 345 9.0511 0.00000 346 9.0555 0.00000 347 9.0567 0.00000 348 9.1005 0.00000 349 9.1378 0.00000 350 9.2069 0.00000 351 9.2401 0.00000 352 9.2441 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9887 2.00000 2 -27.9887 2.00000 3 -27.6462 2.00000 4 -27.6461 2.00000 5 -27.5506 2.00000 6 -27.5505 2.00000 7 -27.5442 2.00000 8 -27.5441 2.00000 9 -23.4692 2.00000 10 -23.4596 2.00000 11 -23.4002 2.00000 12 -23.3969 2.00000 13 -23.1224 2.00000 14 -23.1170 2.00000 15 -23.0624 2.00000 16 -23.0577 2.00000 17 -20.0205 2.00000 18 -19.9892 2.00000 19 -19.9399 2.00000 20 -19.8982 2.00000 21 -19.7739 2.00000 22 -19.7658 2.00000 23 -19.7323 2.00000 24 -19.7314 2.00000 25 -19.6902 2.00000 26 -19.6765 2.00000 27 -19.6340 2.00000 28 -19.6308 2.00000 29 -19.5599 2.00000 30 -19.5525 2.00000 31 -19.5500 2.00000 32 -19.5487 2.00000 33 -19.5265 2.00000 34 -19.4950 2.00000 35 -19.4883 2.00000 36 -19.4815 2.00000 37 -19.3046 2.00000 38 -19.2750 2.00000 39 -19.2284 2.00000 40 -19.2258 2.00000 41 -19.2163 2.00000 42 -19.2059 2.00000 43 -19.1871 2.00000 44 -19.1870 2.00000 45 -19.1758 2.00000 46 -19.1584 2.00000 47 -19.1115 2.00000 48 -19.1052 2.00000 49 -19.0940 2.00000 50 -19.0563 2.00000 51 -18.9607 2.00000 52 -18.9293 2.00000 53 -18.9239 2.00000 54 -18.9202 2.00000 55 -18.8780 2.00000 56 -18.8633 2.00000 57 -18.8627 2.00000 58 -18.8622 2.00000 59 -18.8252 2.00000 60 -18.8042 2.00000 61 -18.7694 2.00000 62 -18.7450 2.00000 63 -13.4352 2.00000 64 -13.4348 2.00000 65 -12.8733 2.00000 66 -12.8681 2.00000 67 -12.7981 2.00000 68 -12.7971 2.00000 69 -12.7282 2.00000 70 -12.7239 2.00000 71 -11.5031 2.00000 72 -11.5025 2.00000 73 -11.4951 2.00000 74 -11.4932 2.00000 75 -11.4662 2.00000 76 -11.4657 2.00000 77 -11.1844 2.00000 78 -11.1796 2.00000 79 -11.1606 2.00000 80 -11.1548 2.00000 81 -11.1531 2.00000 82 -11.1494 2.00000 83 -11.1315 2.00000 84 -11.1263 2.00000 85 -11.0999 2.00000 86 -11.0961 2.00000 87 -11.0707 2.00000 88 -11.0662 2.00000 89 -11.0465 2.00000 90 -11.0432 2.00000 91 -11.0424 2.00000 92 -11.0407 2.00000 93 -11.0313 2.00000 94 -11.0286 2.00000 95 -9.4502 2.00000 96 -9.2574 2.00000 97 -9.2414 2.00000 98 -9.0915 2.00000 99 -9.0559 2.00000 100 -8.8890 2.00000 101 -8.8839 2.00000 102 -8.7250 2.00000 103 -8.0458 2.00000 104 -7.9741 2.00000 105 -7.9197 2.00000 106 -7.7025 2.00000 107 -7.6974 2.00000 108 -7.6817 2.00000 109 -7.6466 2.00000 110 -7.6094 2.00000 111 -7.5936 2.00000 112 -7.5095 2.00000 113 -7.4968 2.00000 114 -7.4549 2.00000 115 -7.4417 2.00000 116 -7.4208 2.00000 117 -7.3974 2.00000 118 -7.3387 2.00000 119 -7.3093 2.00000 120 -7.2912 2.00000 121 -7.2859 2.00000 122 -7.1902 2.00000 123 -7.1494 2.00000 124 -7.0866 2.00000 125 -7.0397 2.00000 126 -6.9359 2.00000 127 -6.9109 2.00000 128 -6.9000 2.00000 129 -6.7513 2.00000 130 -6.7268 2.00000 131 -6.6842 2.00000 132 -6.6506 2.00000 133 -6.5896 2.00000 134 -6.5839 2.00000 135 -6.5571 2.00000 136 -6.5144 2.00000 137 -6.3996 2.00000 138 -6.3444 2.00000 139 -6.2871 2.00000 140 -6.2785 2.00000 141 -6.2691 2.00000 142 -6.1611 2.00000 143 -6.1341 2.00000 144 -6.1323 2.00000 145 -5.9487 2.00000 146 -5.9294 2.00000 147 -5.7465 2.00000 148 -5.7048 2.00000 149 -5.3594 2.00000 150 -5.2873 2.00000 151 -5.1524 2.00000 152 -5.1314 2.00000 153 -4.9806 2.00000 154 -4.8845 2.00000 155 -4.8336 2.00000 156 -4.8237 2.00000 157 -4.8016 2.00000 158 -4.6702 2.00000 159 -4.6502 2.00000 160 -4.6105 2.00000 161 -4.5812 2.00000 162 -4.5614 2.00000 163 -4.4687 2.00000 164 -4.3681 2.00000 165 -4.3139 2.00000 166 -4.2761 2.00000 167 -4.2318 2.00000 168 -4.2043 2.00000 169 -3.8149 2.00000 170 -3.8047 2.00000 171 -3.7725 2.00000 172 -3.6604 2.00000 173 -3.6059 2.00000 174 -3.5738 2.00000 175 -3.5061 2.00000 176 -3.4605 2.00000 177 -3.4059 2.00000 178 -3.3623 2.00000 179 -3.3582 2.00000 180 -3.3113 2.00000 181 -3.3033 2.00000 182 -3.2682 2.00000 183 -3.2130 2.00000 184 -3.2065 2.00000 185 -3.1949 2.00000 186 -3.1865 2.00000 187 -3.1515 2.00000 188 -3.1495 2.00000 189 -3.1319 2.00000 190 -3.1146 2.00000 191 -3.0765 2.00000 192 -3.0516 2.00000 193 -3.0439 2.00000 194 -2.9774 2.00000 195 -2.9466 2.00000 196 -2.9201 2.00000 197 -2.8956 2.00000 198 -2.8710 2.00000 199 -2.8099 2.00000 200 -2.7766 2.00000 201 -2.7431 2.00000 202 -2.6674 2.00000 203 -2.6322 2.00000 204 -2.6145 2.00000 205 -2.6126 2.00000 206 -2.6035 2.00000 207 -2.5370 2.00000 208 -2.5223 2.00000 209 -2.4013 2.00000 210 -2.3879 2.00000 211 -2.3281 2.00000 212 -2.3094 2.00000 213 -2.2464 2.00000 214 -2.2420 2.00000 215 -2.2060 2.00000 216 -2.1886 2.00000 217 -2.1493 2.00000 218 -2.0322 2.00000 219 -2.0133 2.00000 220 -2.0059 2.00000 221 -1.9623 2.00000 222 -1.9472 2.00000 223 -1.8667 2.00000 224 -1.7857 2.00000 225 -1.7596 2.00000 226 -1.7556 2.00000 227 -1.7488 2.00000 228 -1.7427 2.00000 229 -1.5625 2.00000 230 -1.5586 2.00000 231 -1.5392 2.00000 232 -1.5374 2.00000 233 -1.5159 2.00000 234 -1.4826 2.00000 235 -1.4334 2.00000 236 -1.4112 2.00000 237 -1.3356 2.00000 238 -1.3033 2.00000 239 -1.2712 2.00000 240 -1.2344 2.00000 241 -1.2069 2.00000 242 -1.1943 2.00000 243 -1.1804 2.00000 244 -1.1803 2.00000 245 -1.1487 2.00000 246 -1.1159 2.00000 247 -1.0858 2.00000 248 -1.0686 2.00000 249 -1.0500 2.00000 250 -1.0373 2.00000 251 -1.0053 2.00000 252 -0.9971 2.00000 253 -0.9724 2.00000 254 -0.9482 2.00000 255 -0.9424 2.00000 256 -0.9291 2.00000 257 -0.9132 2.00000 258 -0.9123 2.00000 259 -0.8992 2.00000 260 -0.8938 2.00000 261 -0.8682 2.00000 262 -0.8615 2.00000 263 -0.8462 2.00000 264 -0.8302 2.00000 265 -0.8090 2.00000 266 -0.7944 2.00000 267 -0.7524 2.00000 268 -0.7515 2.00000 269 -0.7358 2.00000 270 -0.7240 2.00000 271 -0.7228 2.00000 272 -0.6613 2.00000 273 -0.6519 2.00000 274 -0.6453 2.00000 275 -0.5745 2.00000 276 -0.5694 2.00000 277 -0.5526 2.00000 278 -0.5352 2.00000 279 -0.3639 2.00000 280 -0.3389 2.00000 281 5.2208 0.00000 282 5.4685 0.00000 283 6.2245 0.00000 284 6.2290 0.00000 285 6.3500 0.00000 286 6.4473 0.00000 287 6.5703 0.00000 288 6.7779 0.00000 289 6.8002 0.00000 290 6.8777 0.00000 291 7.0286 0.00000 292 7.0724 0.00000 293 7.1230 0.00000 294 7.1463 0.00000 295 7.2728 0.00000 296 7.3253 0.00000 297 7.3294 0.00000 298 7.3525 0.00000 299 7.3705 0.00000 300 7.6049 0.00000 301 7.6159 0.00000 302 7.6348 0.00000 303 7.7310 0.00000 304 7.7689 0.00000 305 7.7803 0.00000 306 7.8299 0.00000 307 7.8721 0.00000 308 7.9337 0.00000 309 7.9565 0.00000 310 8.0352 0.00000 311 8.0414 0.00000 312 8.0543 0.00000 313 8.0783 0.00000 314 8.0796 0.00000 315 8.1191 0.00000 316 8.1834 0.00000 317 8.2228 0.00000 318 8.2451 0.00000 319 8.2488 0.00000 320 8.2855 0.00000 321 8.3248 0.00000 322 8.3965 0.00000 323 8.4002 0.00000 324 8.4154 0.00000 325 8.4949 0.00000 326 8.5158 0.00000 327 8.5361 0.00000 328 8.5535 0.00000 329 8.5566 0.00000 330 8.5855 0.00000 331 8.5939 0.00000 332 8.7511 0.00000 333 8.7585 0.00000 334 8.7641 0.00000 335 8.7898 0.00000 336 8.7936 0.00000 337 8.8313 0.00000 338 8.8786 0.00000 339 8.8864 0.00000 340 8.9086 0.00000 341 8.9127 0.00000 342 8.9341 0.00000 343 8.9829 0.00000 344 8.9899 0.00000 345 9.0670 0.00000 346 9.0854 0.00000 347 9.1020 0.00000 348 9.1243 0.00000 349 9.1309 0.00000 350 9.1326 0.00000 351 9.2370 0.00000 352 9.2816 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9887 2.00000 2 -27.9887 2.00000 3 -27.6461 2.00000 4 -27.6461 2.00000 5 -27.5506 2.00000 6 -27.5506 2.00000 7 -27.5442 2.00000 8 -27.5442 2.00000 9 -23.4684 2.00000 10 -23.4604 2.00000 11 -23.4011 2.00000 12 -23.3961 2.00000 13 -23.1230 2.00000 14 -23.1165 2.00000 15 -23.0619 2.00000 16 -23.0583 2.00000 17 -20.0204 2.00000 18 -19.9896 2.00000 19 -19.9399 2.00000 20 -19.8987 2.00000 21 -19.7714 2.00000 22 -19.7648 2.00000 23 -19.7345 2.00000 24 -19.7334 2.00000 25 -19.6886 2.00000 26 -19.6770 2.00000 27 -19.6340 2.00000 28 -19.6326 2.00000 29 -19.5606 2.00000 30 -19.5549 2.00000 31 -19.5498 2.00000 32 -19.5464 2.00000 33 -19.5255 2.00000 34 -19.4949 2.00000 35 -19.4919 2.00000 36 -19.4788 2.00000 37 -19.3012 2.00000 38 -19.2781 2.00000 39 -19.2324 2.00000 40 -19.2216 2.00000 41 -19.2174 2.00000 42 -19.2077 2.00000 43 -19.1900 2.00000 44 -19.1840 2.00000 45 -19.1751 2.00000 46 -19.1600 2.00000 47 -19.1099 2.00000 48 -19.1062 2.00000 49 -19.0862 2.00000 50 -19.0619 2.00000 51 -18.9622 2.00000 52 -18.9294 2.00000 53 -18.9230 2.00000 54 -18.9206 2.00000 55 -18.8786 2.00000 56 -18.8640 2.00000 57 -18.8625 2.00000 58 -18.8607 2.00000 59 -18.8253 2.00000 60 -18.8044 2.00000 61 -18.7694 2.00000 62 -18.7452 2.00000 63 -13.4352 2.00000 64 -13.4348 2.00000 65 -12.8709 2.00000 66 -12.8706 2.00000 67 -12.7979 2.00000 68 -12.7973 2.00000 69 -12.7260 2.00000 70 -12.7258 2.00000 71 -11.5031 2.00000 72 -11.5027 2.00000 73 -11.4945 2.00000 74 -11.4937 2.00000 75 -11.4661 2.00000 76 -11.4658 2.00000 77 -11.1823 2.00000 78 -11.1823 2.00000 79 -11.1601 2.00000 80 -11.1597 2.00000 81 -11.1483 2.00000 82 -11.1481 2.00000 83 -11.1302 2.00000 84 -11.1300 2.00000 85 -11.0977 2.00000 86 -11.0976 2.00000 87 -11.0684 2.00000 88 -11.0683 2.00000 89 -11.0450 2.00000 90 -11.0447 2.00000 91 -11.0419 2.00000 92 -11.0417 2.00000 93 -11.0299 2.00000 94 -11.0297 2.00000 95 -9.4506 2.00000 96 -9.2565 2.00000 97 -9.2393 2.00000 98 -9.0852 2.00000 99 -9.0577 2.00000 100 -8.8994 2.00000 101 -8.8846 2.00000 102 -8.7208 2.00000 103 -8.0442 2.00000 104 -7.9768 2.00000 105 -7.9178 2.00000 106 -7.7085 2.00000 107 -7.7079 2.00000 108 -7.6617 2.00000 109 -7.6462 2.00000 110 -7.6072 2.00000 111 -7.5731 2.00000 112 -7.5663 2.00000 113 -7.5148 2.00000 114 -7.4411 2.00000 115 -7.4210 2.00000 116 -7.3946 2.00000 117 -7.3796 2.00000 118 -7.3644 2.00000 119 -7.3032 2.00000 120 -7.2855 2.00000 121 -7.2790 2.00000 122 -7.1947 2.00000 123 -7.1621 2.00000 124 -7.0843 2.00000 125 -7.0586 2.00000 126 -6.9277 2.00000 127 -6.9008 2.00000 128 -6.8930 2.00000 129 -6.7649 2.00000 130 -6.7349 2.00000 131 -6.6892 2.00000 132 -6.6756 2.00000 133 -6.5825 2.00000 134 -6.5547 2.00000 135 -6.5507 2.00000 136 -6.5431 2.00000 137 -6.3817 2.00000 138 -6.3079 2.00000 139 -6.3042 2.00000 140 -6.2930 2.00000 141 -6.2650 2.00000 142 -6.1534 2.00000 143 -6.1487 2.00000 144 -6.1341 2.00000 145 -5.9435 2.00000 146 -5.9330 2.00000 147 -5.7343 2.00000 148 -5.7182 2.00000 149 -5.3348 2.00000 150 -5.2975 2.00000 151 -5.1591 2.00000 152 -5.1501 2.00000 153 -4.9353 2.00000 154 -4.9340 2.00000 155 -4.8344 2.00000 156 -4.8032 2.00000 157 -4.7619 2.00000 158 -4.7334 2.00000 159 -4.6161 2.00000 160 -4.5973 2.00000 161 -4.5954 2.00000 162 -4.5689 2.00000 163 -4.4313 2.00000 164 -4.4212 2.00000 165 -4.3125 2.00000 166 -4.2830 2.00000 167 -4.2367 2.00000 168 -4.1988 2.00000 169 -3.8204 2.00000 170 -3.8089 2.00000 171 -3.7649 2.00000 172 -3.6474 2.00000 173 -3.5946 2.00000 174 -3.5931 2.00000 175 -3.5169 2.00000 176 -3.4462 2.00000 177 -3.3868 2.00000 178 -3.3546 2.00000 179 -3.3505 2.00000 180 -3.3404 2.00000 181 -3.3210 2.00000 182 -3.2515 2.00000 183 -3.2299 2.00000 184 -3.2137 2.00000 185 -3.1946 2.00000 186 -3.1802 2.00000 187 -3.1677 2.00000 188 -3.1340 2.00000 189 -3.1196 2.00000 190 -3.1027 2.00000 191 -3.0743 2.00000 192 -3.0589 2.00000 193 -3.0422 2.00000 194 -2.9587 2.00000 195 -2.9410 2.00000 196 -2.9199 2.00000 197 -2.8803 2.00000 198 -2.8642 2.00000 199 -2.7871 2.00000 200 -2.7815 2.00000 201 -2.7423 2.00000 202 -2.7349 2.00000 203 -2.6370 2.00000 204 -2.6314 2.00000 205 -2.6070 2.00000 206 -2.5830 2.00000 207 -2.5394 2.00000 208 -2.5292 2.00000 209 -2.3937 2.00000 210 -2.3616 2.00000 211 -2.3257 2.00000 212 -2.3059 2.00000 213 -2.2590 2.00000 214 -2.2511 2.00000 215 -2.1906 2.00000 216 -2.1827 2.00000 217 -2.1645 2.00000 218 -2.0478 2.00000 219 -2.0421 2.00000 220 -1.9713 2.00000 221 -1.9554 2.00000 222 -1.9546 2.00000 223 -1.8734 2.00000 224 -1.7771 2.00000 225 -1.7743 2.00000 226 -1.7651 2.00000 227 -1.7562 2.00000 228 -1.7427 2.00000 229 -1.5674 2.00000 230 -1.5514 2.00000 231 -1.5441 2.00000 232 -1.5336 2.00000 233 -1.4920 2.00000 234 -1.4780 2.00000 235 -1.4380 2.00000 236 -1.4031 2.00000 237 -1.3387 2.00000 238 -1.3145 2.00000 239 -1.2689 2.00000 240 -1.2301 2.00000 241 -1.2089 2.00000 242 -1.1940 2.00000 243 -1.1835 2.00000 244 -1.1805 2.00000 245 -1.1320 2.00000 246 -1.1294 2.00000 247 -1.0993 2.00000 248 -1.0554 2.00000 249 -1.0552 2.00000 250 -1.0268 2.00000 251 -1.0039 2.00000 252 -0.9935 2.00000 253 -0.9887 2.00000 254 -0.9855 2.00000 255 -0.9485 2.00000 256 -0.9356 2.00000 257 -0.9088 2.00000 258 -0.8960 2.00000 259 -0.8950 2.00000 260 -0.8784 2.00000 261 -0.8581 2.00000 262 -0.8411 2.00000 263 -0.8227 2.00000 264 -0.8173 2.00000 265 -0.8029 2.00000 266 -0.7921 2.00000 267 -0.7893 2.00000 268 -0.7640 2.00000 269 -0.7265 2.00000 270 -0.7246 2.00000 271 -0.7132 2.00000 272 -0.6798 2.00000 273 -0.6553 2.00000 274 -0.6480 2.00000 275 -0.6010 2.00000 276 -0.5778 2.00000 277 -0.5641 2.00000 278 -0.4834 2.00000 279 -0.3647 2.00000 280 -0.3560 2.00000 281 5.3888 0.00000 282 5.7002 0.00000 283 5.8023 0.00000 284 5.8782 0.00000 285 6.4047 0.00000 286 6.4772 0.00000 287 6.6237 0.00000 288 6.7518 0.00000 289 6.7591 0.00000 290 6.9062 0.00000 291 7.0941 0.00000 292 7.1010 0.00000 293 7.1714 0.00000 294 7.2741 0.00000 295 7.3025 0.00000 296 7.3692 0.00000 297 7.3741 0.00000 298 7.4640 0.00000 299 7.5106 0.00000 300 7.5192 0.00000 301 7.5911 0.00000 302 7.6445 0.00000 303 7.6550 0.00000 304 7.7954 0.00000 305 7.8238 0.00000 306 7.8388 0.00000 307 7.8849 0.00000 308 7.9164 0.00000 309 7.9209 0.00000 310 7.9573 0.00000 311 8.0284 0.00000 312 8.0379 0.00000 313 8.0660 0.00000 314 8.1097 0.00000 315 8.1256 0.00000 316 8.1664 0.00000 317 8.1995 0.00000 318 8.2108 0.00000 319 8.2550 0.00000 320 8.2571 0.00000 321 8.3733 0.00000 322 8.3760 0.00000 323 8.4074 0.00000 324 8.4248 0.00000 325 8.4666 0.00000 326 8.4717 0.00000 327 8.5094 0.00000 328 8.5265 0.00000 329 8.5477 0.00000 330 8.5767 0.00000 331 8.6318 0.00000 332 8.6357 0.00000 333 8.6763 0.00000 334 8.7128 0.00000 335 8.7686 0.00000 336 8.7931 0.00000 337 8.8122 0.00000 338 8.8139 0.00000 339 8.8525 0.00000 340 8.9277 0.00000 341 8.9413 0.00000 342 8.9940 0.00000 343 9.0458 0.00000 344 9.0515 0.00000 345 9.0944 0.00000 346 9.1046 0.00000 347 9.1548 0.00000 348 9.1550 0.00000 349 9.1701 0.00000 350 9.1904 0.00000 351 9.1976 0.00000 352 9.2787 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9887 2.00000 2 -27.9887 2.00000 3 -27.6462 2.00000 4 -27.6461 2.00000 5 -27.5506 2.00000 6 -27.5505 2.00000 7 -27.5442 2.00000 8 -27.5441 2.00000 9 -23.4676 2.00000 10 -23.4612 2.00000 11 -23.4020 2.00000 12 -23.3953 2.00000 13 -23.1236 2.00000 14 -23.1159 2.00000 15 -23.0614 2.00000 16 -23.0588 2.00000 17 -20.0210 2.00000 18 -19.9888 2.00000 19 -19.9402 2.00000 20 -19.8981 2.00000 21 -19.7690 2.00000 22 -19.7655 2.00000 23 -19.7382 2.00000 24 -19.7335 2.00000 25 -19.6858 2.00000 26 -19.6773 2.00000 27 -19.6346 2.00000 28 -19.6333 2.00000 29 -19.5597 2.00000 30 -19.5557 2.00000 31 -19.5541 2.00000 32 -19.5417 2.00000 33 -19.5252 2.00000 34 -19.4979 2.00000 35 -19.4919 2.00000 36 -19.4766 2.00000 37 -19.2972 2.00000 38 -19.2804 2.00000 39 -19.2376 2.00000 40 -19.2203 2.00000 41 -19.2159 2.00000 42 -19.2090 2.00000 43 -19.1922 2.00000 44 -19.1796 2.00000 45 -19.1755 2.00000 46 -19.1623 2.00000 47 -19.1132 2.00000 48 -19.0972 2.00000 49 -19.0835 2.00000 50 -19.0672 2.00000 51 -18.9615 2.00000 52 -18.9294 2.00000 53 -18.9241 2.00000 54 -18.9212 2.00000 55 -18.8793 2.00000 56 -18.8646 2.00000 57 -18.8609 2.00000 58 -18.8604 2.00000 59 -18.8252 2.00000 60 -18.8045 2.00000 61 -18.7695 2.00000 62 -18.7454 2.00000 63 -13.4356 2.00000 64 -13.4344 2.00000 65 -12.8729 2.00000 66 -12.8685 2.00000 67 -12.7988 2.00000 68 -12.7961 2.00000 69 -12.7281 2.00000 70 -12.7237 2.00000 71 -11.5031 2.00000 72 -11.5029 2.00000 73 -11.4959 2.00000 74 -11.4923 2.00000 75 -11.4660 2.00000 76 -11.4659 2.00000 77 -11.1843 2.00000 78 -11.1798 2.00000 79 -11.1602 2.00000 80 -11.1557 2.00000 81 -11.1537 2.00000 82 -11.1489 2.00000 83 -11.1325 2.00000 84 -11.1257 2.00000 85 -11.0994 2.00000 86 -11.0970 2.00000 87 -11.0710 2.00000 88 -11.0657 2.00000 89 -11.0468 2.00000 90 -11.0431 2.00000 91 -11.0428 2.00000 92 -11.0404 2.00000 93 -11.0313 2.00000 94 -11.0284 2.00000 95 -9.4509 2.00000 96 -9.2545 2.00000 97 -9.2368 2.00000 98 -9.0758 2.00000 99 -9.0652 2.00000 100 -8.9010 2.00000 101 -8.8934 2.00000 102 -8.7159 2.00000 103 -8.0469 2.00000 104 -7.9734 2.00000 105 -7.9165 2.00000 106 -7.7276 2.00000 107 -7.6917 2.00000 108 -7.6726 2.00000 109 -7.6415 2.00000 110 -7.6121 2.00000 111 -7.5990 2.00000 112 -7.5156 2.00000 113 -7.5018 2.00000 114 -7.4479 2.00000 115 -7.4411 2.00000 116 -7.4046 2.00000 117 -7.3903 2.00000 118 -7.3225 2.00000 119 -7.2967 2.00000 120 -7.2963 2.00000 121 -7.2804 2.00000 122 -7.1879 2.00000 123 -7.1838 2.00000 124 -7.1039 2.00000 125 -7.0373 2.00000 126 -6.9177 2.00000 127 -6.8976 2.00000 128 -6.8843 2.00000 129 -6.7828 2.00000 130 -6.7586 2.00000 131 -6.6758 2.00000 132 -6.6336 2.00000 133 -6.6256 2.00000 134 -6.6209 2.00000 135 -6.5276 2.00000 136 -6.5051 2.00000 137 -6.3629 2.00000 138 -6.3091 2.00000 139 -6.3056 2.00000 140 -6.2919 2.00000 141 -6.2641 2.00000 142 -6.1793 2.00000 143 -6.1331 2.00000 144 -6.1300 2.00000 145 -5.9590 2.00000 146 -5.9132 2.00000 147 -5.7341 2.00000 148 -5.7256 2.00000 149 -5.3492 2.00000 150 -5.2401 2.00000 151 -5.1965 2.00000 152 -5.1463 2.00000 153 -4.9583 2.00000 154 -4.9265 2.00000 155 -4.8328 2.00000 156 -4.8141 2.00000 157 -4.7873 2.00000 158 -4.6659 2.00000 159 -4.6342 2.00000 160 -4.5933 2.00000 161 -4.5838 2.00000 162 -4.5758 2.00000 163 -4.4734 2.00000 164 -4.4067 2.00000 165 -4.3065 2.00000 166 -4.2911 2.00000 167 -4.2319 2.00000 168 -4.2048 2.00000 169 -3.8130 2.00000 170 -3.8091 2.00000 171 -3.7780 2.00000 172 -3.6422 2.00000 173 -3.6165 2.00000 174 -3.5746 2.00000 175 -3.4854 2.00000 176 -3.4378 2.00000 177 -3.3863 2.00000 178 -3.3753 2.00000 179 -3.3463 2.00000 180 -3.3336 2.00000 181 -3.3147 2.00000 182 -3.2754 2.00000 183 -3.2378 2.00000 184 -3.2112 2.00000 185 -3.1787 2.00000 186 -3.1689 2.00000 187 -3.1630 2.00000 188 -3.1226 2.00000 189 -3.1166 2.00000 190 -3.0997 2.00000 191 -3.0892 2.00000 192 -3.0546 2.00000 193 -3.0390 2.00000 194 -2.9870 2.00000 195 -2.9557 2.00000 196 -2.9433 2.00000 197 -2.8761 2.00000 198 -2.8333 2.00000 199 -2.7987 2.00000 200 -2.7698 2.00000 201 -2.7331 2.00000 202 -2.7223 2.00000 203 -2.6394 2.00000 204 -2.6308 2.00000 205 -2.6159 2.00000 206 -2.5697 2.00000 207 -2.5350 2.00000 208 -2.5211 2.00000 209 -2.4315 2.00000 210 -2.3490 2.00000 211 -2.3167 2.00000 212 -2.3028 2.00000 213 -2.2722 2.00000 214 -2.2455 2.00000 215 -2.2005 2.00000 216 -2.1717 2.00000 217 -2.1609 2.00000 218 -2.0605 2.00000 219 -2.0035 2.00000 220 -1.9955 2.00000 221 -1.9661 2.00000 222 -1.9634 2.00000 223 -1.8766 2.00000 224 -1.7931 2.00000 225 -1.7687 2.00000 226 -1.7676 2.00000 227 -1.7601 2.00000 228 -1.7446 2.00000 229 -1.5625 2.00000 230 -1.5489 2.00000 231 -1.5427 2.00000 232 -1.5336 2.00000 233 -1.4798 2.00000 234 -1.4765 2.00000 235 -1.4298 2.00000 236 -1.3988 2.00000 237 -1.3412 2.00000 238 -1.3022 2.00000 239 -1.2639 2.00000 240 -1.2581 2.00000 241 -1.2208 2.00000 242 -1.2156 2.00000 243 -1.1846 2.00000 244 -1.1829 2.00000 245 -1.1552 2.00000 246 -1.1348 2.00000 247 -1.0793 2.00000 248 -1.0707 2.00000 249 -1.0427 2.00000 250 -1.0164 2.00000 251 -1.0045 2.00000 252 -0.9965 2.00000 253 -0.9541 2.00000 254 -0.9517 2.00000 255 -0.9325 2.00000 256 -0.9200 2.00000 257 -0.9161 2.00000 258 -0.9157 2.00000 259 -0.8937 2.00000 260 -0.8664 2.00000 261 -0.8653 2.00000 262 -0.8637 2.00000 263 -0.8549 2.00000 264 -0.8227 2.00000 265 -0.8192 2.00000 266 -0.7847 2.00000 267 -0.7636 2.00000 268 -0.7402 2.00000 269 -0.7329 2.00000 270 -0.7208 2.00000 271 -0.7133 2.00000 272 -0.6779 2.00000 273 -0.6533 2.00000 274 -0.6526 2.00000 275 -0.6183 2.00000 276 -0.5948 2.00000 277 -0.5567 2.00000 278 -0.4883 2.00000 279 -0.3545 2.00000 280 -0.3543 2.00000 281 5.4739 0.00000 282 5.7225 0.00000 283 5.9515 0.00000 284 5.9983 0.00000 285 6.0544 0.00000 286 6.2257 0.00000 287 6.3595 0.00000 288 6.7195 0.00000 289 6.9995 0.00000 290 7.0158 0.00000 291 7.1573 0.00000 292 7.2193 0.00000 293 7.2392 0.00000 294 7.2867 0.00000 295 7.3361 0.00000 296 7.3818 0.00000 297 7.3963 0.00000 298 7.3987 0.00000 299 7.4570 0.00000 300 7.5826 0.00000 301 7.6188 0.00000 302 7.6669 0.00000 303 7.7656 0.00000 304 7.7657 0.00000 305 7.7845 0.00000 306 7.8458 0.00000 307 7.8907 0.00000 308 7.8985 0.00000 309 7.9051 0.00000 310 7.9904 0.00000 311 8.0107 0.00000 312 8.0567 0.00000 313 8.0792 0.00000 314 8.1250 0.00000 315 8.1356 0.00000 316 8.1539 0.00000 317 8.1556 0.00000 318 8.2218 0.00000 319 8.2328 0.00000 320 8.2740 0.00000 321 8.3008 0.00000 322 8.3369 0.00000 323 8.3751 0.00000 324 8.3751 0.00000 325 8.4219 0.00000 326 8.4384 0.00000 327 8.4670 0.00000 328 8.5506 0.00000 329 8.5704 0.00000 330 8.6090 0.00000 331 8.6241 0.00000 332 8.6693 0.00000 333 8.7121 0.00000 334 8.7649 0.00000 335 8.7739 0.00000 336 8.7882 0.00000 337 8.8026 0.00000 338 8.8631 0.00000 339 8.8734 0.00000 340 8.8863 0.00000 341 8.9131 0.00000 342 8.9162 0.00000 343 8.9445 0.00000 344 9.0513 0.00000 345 9.0559 0.00000 346 9.1083 0.00000 347 9.1817 0.00000 348 9.2194 0.00000 349 9.2235 0.00000 350 9.2312 0.00000 351 9.2614 0.00000 352 9.2699 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.724 0.151 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.151 -2.161 0.000 -0.001 -0.002 0.000 -0.001 -0.001 0.000 0.000 -16.726 0.000 -0.000 -16.481 0.000 -0.000 -0.001 -0.001 0.000 -16.729 0.001 0.000 -16.483 0.001 -0.001 -0.002 -0.000 0.001 -16.728 -0.000 0.001 -16.482 0.000 0.000 -16.481 0.000 -0.000 -16.231 0.000 -0.000 -0.001 -0.001 0.000 -16.483 0.001 0.000 -16.234 0.001 -0.001 -0.001 -0.000 0.001 -16.482 -0.000 0.001 -16.233 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.082 0.017 0.000 -0.071 -0.003 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.396 0.000 0.000 -1.368 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.017 0.082 0.000 3.229 0.003 0.000 -1.236 0.006 0.000 0.000 0.033 -0.014 -0.005 -0.026 0.017 0.000 0.003 3.332 0.000 0.006 -1.322 0.000 0.000 -0.019 -0.009 -0.010 0.000 0.000 -1.368 0.000 0.000 1.350 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.018 -0.071 0.000 -1.236 0.006 0.000 1.252 -0.015 0.000 0.000 -0.027 0.014 0.004 0.026 -0.003 0.000 0.006 -1.322 0.000 -0.015 1.321 0.000 0.000 0.015 0.008 0.011 0.000 0.000 0.036 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.019 0.000 -0.027 0.015 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2996894 Edisp (eV): -12.70876 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.44204 1160.44204 1160.44204 Ewald -5425.67942 -8318.54506 -7301.60755 0.00000 -0.00000 398.68512 Hartree 5826.83153 3880.91258 4328.97033 0.00001 0.00002 266.09087 E(xc) -2509.77439 -2514.29874 -2511.01687 0.00014 0.00002 1.24424 Local -8690.62808 -4060.69398 -5322.38522 0.00178 -0.00002 -641.29570 n-local -688.33867 -696.84719 -688.72884 -0.01449 -0.00018 -1.87923 augment 157.28043 170.37639 156.22870 -0.00193 0.00009 -0.68185 Kinetic 10183.99836 10393.52412 10191.74593 0.06245 0.00109 -22.54196 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82401 -14.89128 -13.59698 -0.00000 0.00000 0.32229 ------------------------------------------------------------------------------------- Total 0.30780 -0.02112 0.05155 0.00000 0.00000 -0.05622 in kB 0.33142 -0.02274 0.05551 0.00000 0.00000 -0.06054 external pressure = 0.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.00 direct lattice vectors reciprocal lattice vectors 19.740146240 0.000000000 -0.103158028 0.050682391 -0.062527415 0.004631823 9.870073120 7.996492471 -0.051579014 0.000000000 0.125054829 0.000000000 -0.861894518 0.000000000 9.431032792 0.000554371 0.000000000 0.106083589 length of vectors 19.740415780 12.702948305 9.470334824 0.080621561 0.125054829 0.106085038 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.143E-04 0.497E+02 0.128E+03 0.270E-10 -.502E+02 0.596E+00 0.000E+00 0.482E+00 -.348E-02 -.221E-06 0.108E-02 0.128E+03 -.143E-04 -.497E+02 -.128E+03 -.266E-10 0.502E+02 -.596E+00 0.000E+00 -.482E+00 0.348E-02 0.221E-06 -.108E-02 -.134E+03 -.117E-05 0.580E+02 0.133E+03 -.127E-10 -.582E+02 0.665E+00 0.000E+00 0.194E+00 0.423E-02 0.277E-06 0.341E-03 0.134E+03 0.117E-05 -.580E+02 -.133E+03 0.188E-10 0.582E+02 -.665E+00 0.000E+00 -.194E+00 -.423E-02 -.277E-06 -.341E-03 -.357E+02 -.767E+02 -.640E+02 0.351E+02 0.761E+02 0.646E+02 0.491E+00 0.579E+00 -.463E+00 -.152E-02 0.264E-02 -.606E-03 0.357E+02 -.767E+02 0.640E+02 -.351E+02 0.761E+02 -.646E+02 -.491E+00 0.579E+00 0.463E+00 0.152E-02 0.264E-02 0.607E-03 0.357E+02 0.767E+02 0.640E+02 -.351E+02 -.761E+02 -.646E+02 -.491E+00 -.579E+00 0.463E+00 0.152E-02 -.264E-02 0.606E-03 -.357E+02 0.767E+02 -.640E+02 0.351E+02 -.761E+02 0.646E+02 0.491E+00 -.579E+00 -.463E+00 -.152E-02 -.264E-02 -.607E-03 -.728E-12 -.169E-14 -.213E-11 0.104E-12 -.134E-13 0.199E-12 -.316E-29 0.000E+00 -.505E-28 0.698E-12 0.861E-13 0.149E-11 -.166E-13 0.104E-12 0.929E-14 -.326E-13 -.431E-13 0.577E-13 -.150E-28 0.000E+00 0.000E+00 0.545E-12 -.149E-12 -.122E-11 -.591E-13 -.139E-13 -.261E-13 0.316E-13 -.118E-12 0.173E-12 -.252E-28 0.000E+00 0.202E-27 0.794E-12 0.148E-11 -.344E-13 -.443E-12 -.412E-12 0.187E-11 0.639E-13 0.286E-13 -.401E-13 0.631E-28 0.000E+00 0.000E+00 -.472E-12 -.234E-12 0.144E-11 -.152E+01 0.150E+01 0.324E+01 0.149E+01 -.134E+01 -.366E+01 0.351E-01 -.138E+00 0.407E+00 -.168E-03 0.149E-02 0.215E-03 0.152E+01 0.150E+01 -.324E+01 -.149E+01 -.134E+01 0.366E+01 -.351E-01 -.138E+00 -.407E+00 0.168E-03 0.149E-02 -.215E-03 0.152E+01 -.150E+01 -.324E+01 -.149E+01 0.134E+01 0.366E+01 -.351E-01 0.138E+00 -.407E+00 0.168E-03 -.149E-02 -.215E-03 -.152E+01 -.150E+01 0.324E+01 0.149E+01 0.134E+01 -.366E+01 0.351E-01 0.138E+00 0.407E+00 -.168E-03 -.149E-02 0.215E-03 -.554E+02 0.187E-01 -.327E+01 0.544E+02 -.177E+01 0.405E+01 0.100E+01 0.176E+01 -.810E+00 -.250E-02 0.305E-02 0.104E-02 0.554E+02 0.187E-01 0.327E+01 -.544E+02 -.177E+01 -.405E+01 -.100E+01 0.176E+01 0.810E+00 0.250E-02 0.305E-02 -.104E-02 0.554E+02 -.187E-01 0.327E+01 -.544E+02 0.177E+01 -.405E+01 -.100E+01 -.176E+01 0.810E+00 0.250E-02 -.305E-02 -.104E-02 -.554E+02 -.187E-01 -.327E+01 0.544E+02 0.177E+01 0.405E+01 0.100E+01 -.176E+01 -.810E+00 -.250E-02 -.305E-02 0.104E-02 0.481E+02 0.242E+01 0.105E+02 -.506E+02 -.122E+01 -.104E+02 0.243E+01 -.119E+01 -.165E+00 -.203E-02 0.229E-02 -.106E-04 -.481E+02 0.242E+01 -.105E+02 0.506E+02 -.122E+01 0.104E+02 -.243E+01 -.119E+01 0.165E+00 0.203E-02 0.229E-02 0.105E-04 -.481E+02 -.242E+01 -.105E+02 0.506E+02 0.122E+01 0.104E+02 -.243E+01 0.119E+01 0.165E+00 0.203E-02 -.229E-02 0.106E-04 0.481E+02 -.242E+01 0.105E+02 -.506E+02 0.122E+01 -.104E+02 0.243E+01 0.119E+01 -.165E+00 -.203E-02 -.229E-02 -.105E-04 0.135E+02 -.746E-05 -.538E+02 -.139E+02 -.109E-10 0.540E+02 0.397E+00 0.542E-19 -.221E+00 0.532E-02 0.416E-06 -.184E-02 -.135E+02 0.746E-05 0.538E+02 0.139E+02 0.106E-10 -.540E+02 -.397E+00 -.542E-19 0.221E+00 -.532E-02 -.416E-06 0.184E-02 0.316E+02 -.158E-05 0.742E+02 -.322E+02 -.773E-11 -.747E+02 0.601E+00 0.000E+00 0.568E+00 0.390E-02 0.325E-06 -.280E-02 -.316E+02 0.158E-05 -.742E+02 0.322E+02 0.942E-11 0.747E+02 -.601E+00 0.000E+00 -.568E+00 -.390E-02 -.325E-06 0.280E-02 0.191E+02 -.785E+02 0.291E+02 -.194E+02 0.787E+02 -.295E+02 0.291E+00 -.142E+00 0.329E+00 -.218E-02 0.525E-03 0.136E-02 -.191E+02 -.785E+02 -.291E+02 0.194E+02 0.787E+02 0.295E+02 -.291E+00 -.142E+00 -.329E+00 0.218E-02 0.525E-03 -.136E-02 -.191E+02 0.785E+02 -.291E+02 0.194E+02 -.787E+02 0.295E+02 -.291E+00 0.142E+00 -.329E+00 0.218E-02 -.525E-03 -.136E-02 0.191E+02 0.785E+02 0.291E+02 -.194E+02 -.787E+02 -.295E+02 0.291E+00 0.142E+00 0.329E+00 -.218E-02 -.525E-03 0.136E-02 0.256E+02 -.217E+03 0.965E+02 -.356E+02 0.253E+03 -.116E+03 0.101E+02 -.356E+02 0.196E+02 0.262E-02 0.583E-02 -.106E-02 -.256E+02 -.217E+03 -.965E+02 0.356E+02 0.253E+03 0.116E+03 -.101E+02 -.356E+02 -.196E+02 -.262E-02 0.583E-02 0.106E-02 -.256E+02 0.217E+03 -.965E+02 0.356E+02 -.253E+03 0.116E+03 -.101E+02 0.356E+02 -.196E+02 -.262E-02 -.583E-02 0.106E-02 0.256E+02 0.217E+03 0.965E+02 -.356E+02 -.253E+03 -.116E+03 0.101E+02 0.356E+02 0.196E+02 0.262E-02 -.583E-02 -.106E-02 0.594E+01 0.225E+03 0.113E+03 -.146E+02 -.261E+03 -.135E+03 0.864E+01 0.361E+02 0.219E+02 -.132E-02 0.451E-02 0.123E-02 -.594E+01 0.225E+03 -.113E+03 0.146E+02 -.261E+03 0.135E+03 -.864E+01 0.361E+02 -.219E+02 0.132E-02 0.451E-02 -.123E-02 -.594E+01 -.225E+03 -.113E+03 0.146E+02 0.261E+03 0.135E+03 -.864E+01 -.361E+02 -.219E+02 0.132E-02 -.451E-02 -.123E-02 0.594E+01 -.225E+03 0.113E+03 -.146E+02 0.261E+03 -.135E+03 0.864E+01 -.361E+02 0.219E+02 -.132E-02 -.451E-02 0.123E-02 0.345E+02 0.438E+01 -.235E+03 -.489E+02 -.527E+01 0.276E+03 0.144E+02 0.881E+00 -.416E+02 -.129E-02 0.332E-02 -.465E-03 -.345E+02 0.438E+01 0.235E+03 0.489E+02 -.527E+01 -.276E+03 -.144E+02 0.881E+00 0.416E+02 0.129E-02 0.332E-02 0.465E-03 -.345E+02 -.438E+01 0.235E+03 0.489E+02 0.527E+01 -.276E+03 -.144E+02 -.881E+00 0.416E+02 0.129E-02 -.332E-02 0.465E-03 0.345E+02 -.438E+01 -.235E+03 -.489E+02 0.527E+01 0.276E+03 0.144E+02 -.881E+00 -.416E+02 -.129E-02 -.332E-02 -.465E-03 -.125E+02 -.201E+03 0.106E+03 0.426E+01 0.235E+03 -.123E+03 0.828E+01 -.340E+02 0.176E+02 -.524E-02 -.224E-03 0.108E-02 0.125E+02 -.201E+03 -.106E+03 -.426E+01 0.235E+03 0.123E+03 -.828E+01 -.340E+02 -.176E+02 0.524E-02 -.223E-03 -.108E-02 0.125E+02 0.201E+03 -.106E+03 -.426E+01 -.235E+03 0.123E+03 -.828E+01 0.340E+02 -.176E+02 0.524E-02 0.224E-03 -.108E-02 -.125E+02 0.201E+03 0.106E+03 0.426E+01 -.235E+03 -.123E+03 0.828E+01 0.340E+02 0.176E+02 -.524E-02 0.223E-03 0.108E-02 0.146E+02 0.195E+03 0.108E+03 -.254E+02 -.228E+03 -.125E+03 0.109E+02 0.325E+02 0.176E+02 0.168E-02 0.185E-02 -.423E-03 -.146E+02 0.195E+03 -.108E+03 0.254E+02 -.228E+03 0.125E+03 -.109E+02 0.325E+02 -.176E+02 -.168E-02 0.185E-02 0.423E-03 -.146E+02 -.195E+03 -.108E+03 0.254E+02 0.228E+03 0.125E+03 -.109E+02 -.325E+02 -.176E+02 -.168E-02 -.185E-02 0.423E-03 0.146E+02 -.195E+03 0.108E+03 -.254E+02 0.228E+03 -.125E+03 0.109E+02 -.325E+02 0.176E+02 0.168E-02 -.185E-02 -.423E-03 0.286E+02 -.219E+01 -.219E+03 -.410E+02 0.305E+01 0.258E+03 0.125E+02 -.846E+00 -.388E+02 0.622E-03 0.725E-03 0.355E-03 -.286E+02 -.219E+01 0.219E+03 0.410E+02 0.305E+01 -.258E+03 -.125E+02 -.846E+00 0.388E+02 -.622E-03 0.725E-03 -.355E-03 -.286E+02 0.219E+01 0.219E+03 0.410E+02 -.305E+01 -.258E+03 -.125E+02 0.846E+00 0.388E+02 -.622E-03 -.725E-03 -.355E-03 0.286E+02 0.219E+01 -.219E+03 -.410E+02 -.305E+01 0.258E+03 0.125E+02 0.846E+00 -.388E+02 0.622E-03 -.725E-03 0.355E-03 -.247E+03 -.483E+02 -.111E+02 0.287E+03 0.548E+02 0.150E+02 -.404E+02 -.649E+01 -.382E+01 0.369E-02 0.281E-02 0.313E-02 0.247E+03 -.483E+02 0.111E+02 -.287E+03 0.548E+02 -.150E+02 0.404E+02 -.649E+01 0.382E+01 -.369E-02 0.281E-02 -.313E-02 0.247E+03 0.483E+02 0.111E+02 -.287E+03 -.548E+02 -.150E+02 0.404E+02 0.649E+01 0.382E+01 -.369E-02 -.281E-02 -.313E-02 -.247E+03 0.483E+02 -.111E+02 0.287E+03 -.548E+02 0.150E+02 -.404E+02 0.649E+01 -.382E+01 0.369E-02 -.281E-02 0.313E-02 -.272E+03 0.181E+02 -.141E+01 0.319E+03 -.195E+02 0.223E+01 -.471E+02 0.138E+01 -.839E+00 0.165E-02 0.857E-03 0.242E-03 0.272E+03 0.181E+02 0.141E+01 -.319E+03 -.195E+02 -.223E+01 0.471E+02 0.138E+01 0.839E+00 -.165E-02 0.857E-03 -.242E-03 0.272E+03 -.181E+02 0.141E+01 -.319E+03 0.195E+02 -.223E+01 0.471E+02 -.138E+01 0.839E+00 -.165E-02 -.857E-03 -.242E-03 -.272E+03 -.181E+02 -.141E+01 0.319E+03 0.195E+02 0.223E+01 -.471E+02 -.138E+01 -.839E+00 0.165E-02 -.857E-03 0.242E-03 -.746E+01 -.533E-05 -.116E+03 -.665E+01 0.208E-12 0.828E+02 0.141E+02 0.000E+00 0.328E+02 0.637E-02 -.309E-06 -.315E-02 0.746E+01 0.533E-05 0.116E+03 0.665E+01 -.113E-11 -.828E+02 -.141E+02 0.000E+00 -.328E+02 -.637E-02 0.309E-06 0.315E-02 0.257E+00 0.320E-05 -.106E+03 -.433E+01 0.113E-10 0.734E+02 0.406E+01 0.000E+00 0.330E+02 -.320E-03 -.123E-06 -.116E-02 -.257E+00 -.320E-05 0.106E+03 0.433E+01 -.116E-10 -.734E+02 -.406E+01 0.000E+00 -.330E+02 0.320E-03 0.123E-06 0.116E-02 0.224E+02 0.521E+02 -.269E+00 -.278E+02 -.197E+02 -.912E+01 0.542E+01 -.324E+02 0.942E+01 0.125E-02 0.335E-02 -.482E-03 -.224E+02 0.521E+02 0.269E+00 0.278E+02 -.197E+02 0.912E+01 -.542E+01 -.324E+02 -.942E+01 -.125E-02 0.335E-02 0.482E-03 -.224E+02 -.521E+02 0.269E+00 0.278E+02 0.197E+02 0.912E+01 -.542E+01 0.324E+02 -.942E+01 -.125E-02 -.335E-02 0.482E-03 0.224E+02 -.521E+02 -.269E+00 -.278E+02 0.197E+02 -.912E+01 0.542E+01 0.324E+02 0.942E+01 0.125E-02 -.335E-02 -.482E-03 0.187E+02 -.107E+03 0.146E+03 -.545E+02 0.100E+03 -.164E+03 0.358E+02 0.649E+01 0.173E+02 -.131E-02 0.313E-02 -.220E-02 -.187E+02 -.107E+03 -.146E+03 0.545E+02 0.100E+03 0.164E+03 -.358E+02 0.649E+01 -.173E+02 0.131E-02 0.313E-02 0.220E-02 -.187E+02 0.107E+03 -.146E+03 0.545E+02 -.100E+03 0.164E+03 -.358E+02 -.649E+01 -.173E+02 0.131E-02 -.313E-02 0.220E-02 0.187E+02 0.107E+03 0.146E+03 -.545E+02 -.100E+03 -.164E+03 0.358E+02 -.649E+01 0.173E+02 -.131E-02 -.313E-02 -.220E-02 0.235E+02 0.113E+03 0.860E+02 -.607E+02 -.102E+03 -.846E+02 0.372E+02 -.113E+02 -.139E+01 -.681E-03 0.204E-02 0.301E-02 -.235E+02 0.113E+03 -.860E+02 0.607E+02 -.102E+03 0.846E+02 -.372E+02 -.113E+02 0.139E+01 0.681E-03 0.204E-02 -.301E-02 -.235E+02 -.113E+03 -.860E+02 0.607E+02 0.102E+03 0.846E+02 -.372E+02 0.113E+02 0.139E+01 0.681E-03 -.204E-02 -.301E-02 0.235E+02 -.113E+03 0.860E+02 -.607E+02 0.102E+03 -.846E+02 0.372E+02 0.113E+02 -.139E+01 -.681E-03 -.204E-02 0.301E-02 -.187E+02 0.343E+02 -.284E+02 0.398E+02 -.123E+02 0.412E+02 -.211E+02 -.221E+02 -.128E+02 0.326E-02 0.160E-02 -.727E-03 0.187E+02 0.343E+02 0.284E+02 -.398E+02 -.123E+02 -.412E+02 0.211E+02 -.221E+02 0.128E+02 -.326E-02 0.160E-02 0.727E-03 0.187E+02 -.343E+02 0.284E+02 -.398E+02 0.123E+02 -.412E+02 0.211E+02 0.221E+02 0.128E+02 -.326E-02 -.160E-02 0.727E-03 -.187E+02 -.343E+02 -.284E+02 0.398E+02 0.123E+02 0.412E+02 -.211E+02 0.221E+02 -.128E+02 0.326E-02 -.160E-02 -.727E-03 0.333E+02 0.495E-05 -.493E+02 -.614E+02 0.113E-10 0.264E+02 0.281E+02 0.000E+00 0.228E+02 -.684E-02 -.196E-06 0.306E-02 -.333E+02 -.495E-05 0.493E+02 0.614E+02 -.117E-10 -.264E+02 -.281E+02 0.000E+00 -.228E+02 0.684E-02 0.196E-06 -.306E-02 -.725E+02 -.912E-06 -.362E+02 0.805E+02 -.302E-12 0.377E+02 -.789E+01 0.000E+00 -.145E+01 0.377E-03 -.780E-07 -.195E-03 0.725E+02 0.912E-06 0.362E+02 -.805E+02 0.186E-12 -.377E+02 0.789E+01 0.000E+00 0.145E+01 -.377E-03 0.780E-07 0.195E-03 0.318E+02 -.126E-05 -.916E+02 -.358E+02 -.699E-13 0.992E+02 0.402E+01 0.000E+00 -.746E+01 0.244E-03 -.208E-07 0.143E-03 -.318E+02 0.126E-05 0.916E+02 0.358E+02 -.136E-12 -.992E+02 -.402E+01 0.000E+00 0.746E+01 -.244E-03 0.208E-07 -.143E-03 -.529E+02 0.330E-05 -.383E+02 0.596E+02 0.181E-11 0.412E+02 -.674E+01 -.847E-21 -.283E+01 -.367E-03 -.479E-07 0.969E-04 0.529E+02 -.330E-05 0.383E+02 -.596E+02 -.189E-11 -.412E+02 0.674E+01 0.847E-21 0.283E+01 0.367E-03 0.479E-07 -.969E-04 0.483E+02 0.851E-06 -.887E+02 -.535E+02 0.221E-11 0.954E+02 0.520E+01 0.000E+00 -.664E+01 0.165E-03 0.157E-07 -.120E-03 -.483E+02 -.851E-06 0.887E+02 0.535E+02 -.222E-11 -.954E+02 -.520E+01 0.000E+00 0.664E+01 -.165E-03 -.157E-07 0.120E-03 -.363E+02 0.276E+02 -.478E+02 0.407E+02 -.296E+02 0.529E+02 -.441E+01 0.197E+01 -.510E+01 0.277E-03 0.195E-03 -.241E-04 0.363E+02 0.276E+02 0.478E+02 -.407E+02 -.296E+02 -.529E+02 0.441E+01 0.197E+01 0.510E+01 -.277E-03 0.195E-03 0.241E-04 0.363E+02 -.276E+02 0.478E+02 -.407E+02 0.296E+02 -.529E+02 0.441E+01 -.197E+01 0.510E+01 -.277E-03 -.195E-03 0.241E-04 -.363E+02 -.276E+02 -.478E+02 0.407E+02 0.296E+02 0.529E+02 -.441E+01 -.197E+01 -.510E+01 0.277E-03 -.195E-03 -.241E-04 0.399E+02 0.656E+02 0.203E+02 -.440E+02 -.717E+02 -.223E+02 0.411E+01 0.612E+01 0.195E+01 0.430E-03 0.370E-03 -.931E-04 -.399E+02 0.656E+02 -.203E+02 0.440E+02 -.717E+02 0.223E+02 -.411E+01 0.612E+01 -.195E+01 -.430E-03 0.370E-03 0.931E-04 -.399E+02 -.656E+02 -.203E+02 0.440E+02 0.717E+02 0.223E+02 -.411E+01 -.612E+01 -.195E+01 -.430E-03 -.370E-03 0.931E-04 0.399E+02 -.656E+02 0.203E+02 -.440E+02 0.717E+02 -.223E+02 0.411E+01 -.612E+01 0.195E+01 0.430E-03 -.370E-03 -.931E-04 -.619E+02 -.178E+02 0.470E+02 0.689E+02 0.175E+02 -.508E+02 -.690E+01 0.447E+00 0.376E+01 -.443E-03 0.453E-03 -.145E-03 0.619E+02 -.178E+02 -.470E+02 -.689E+02 0.175E+02 0.508E+02 0.690E+01 0.447E+00 -.376E+01 0.443E-03 0.453E-03 0.145E-03 0.619E+02 0.178E+02 -.470E+02 -.689E+02 -.175E+02 0.508E+02 0.690E+01 -.447E+00 -.376E+01 0.443E-03 -.453E-03 0.145E-03 -.619E+02 0.178E+02 0.470E+02 0.689E+02 -.175E+02 -.508E+02 -.690E+01 -.447E+00 0.376E+01 -.443E-03 -.453E-03 -.145E-03 -.211E+02 -.461E+02 -.241E+02 0.226E+02 0.497E+02 0.309E+02 -.149E+01 -.361E+01 -.681E+01 -.353E-03 0.474E-03 -.378E-04 0.211E+02 -.461E+02 0.241E+02 -.226E+02 0.497E+02 -.309E+02 0.149E+01 -.361E+01 0.681E+01 0.353E-03 0.474E-03 0.378E-04 0.211E+02 0.461E+02 0.241E+02 -.226E+02 -.497E+02 -.309E+02 0.149E+01 0.361E+01 0.681E+01 0.353E-03 -.474E-03 0.378E-04 -.211E+02 0.461E+02 -.241E+02 0.226E+02 -.497E+02 0.309E+02 -.149E+01 0.361E+01 -.681E+01 -.353E-03 -.474E-03 -.378E-04 -.478E+02 0.230E+02 0.649E+02 0.527E+02 -.225E+02 -.716E+02 -.495E+01 -.520E+00 0.674E+01 0.296E-03 0.419E-03 0.281E-04 0.478E+02 0.230E+02 -.649E+02 -.527E+02 -.225E+02 0.716E+02 0.495E+01 -.520E+00 -.674E+01 -.296E-03 0.419E-03 -.281E-04 0.478E+02 -.230E+02 -.649E+02 -.527E+02 0.225E+02 0.716E+02 0.495E+01 0.520E+00 -.674E+01 -.296E-03 -.419E-03 -.281E-04 -.478E+02 -.230E+02 0.649E+02 0.527E+02 0.225E+02 -.716E+02 -.495E+01 0.520E+00 0.674E+01 0.296E-03 -.419E-03 0.281E-04 -.372E+02 0.557E+02 -.235E+02 0.408E+02 -.604E+02 0.292E+02 -.350E+01 0.463E+01 -.571E+01 -.622E-04 0.443E-03 0.802E-04 0.372E+02 0.557E+02 0.235E+02 -.408E+02 -.604E+02 -.292E+02 0.350E+01 0.463E+01 0.571E+01 0.621E-04 0.443E-03 -.802E-04 0.372E+02 -.557E+02 0.235E+02 -.408E+02 0.604E+02 -.292E+02 0.350E+01 -.463E+01 0.571E+01 0.622E-04 -.443E-03 -.802E-04 -.372E+02 -.557E+02 -.235E+02 0.408E+02 0.604E+02 0.292E+02 -.350E+01 -.463E+01 -.571E+01 -.621E-04 -.443E-03 0.802E-04 -.270E+01 0.799E+02 -.318E+01 0.340E+01 -.876E+02 0.261E+01 -.729E+00 0.765E+01 0.567E+00 0.562E-03 0.146E-03 -.333E-04 0.270E+01 0.799E+02 0.318E+01 -.340E+01 -.876E+02 -.261E+01 0.729E+00 0.765E+01 -.567E+00 -.562E-03 0.146E-03 0.333E-04 0.270E+01 -.799E+02 0.318E+01 -.340E+01 0.876E+02 -.261E+01 0.729E+00 -.765E+01 -.567E+00 -.562E-03 -.146E-03 0.333E-04 -.270E+01 -.799E+02 -.318E+01 0.340E+01 0.876E+02 0.261E+01 -.729E+00 -.765E+01 0.567E+00 0.562E-03 -.146E-03 -.333E-04 0.451E+02 -.101E+02 0.212E+02 -.519E+02 0.119E+02 -.250E+02 0.671E+01 -.174E+01 0.381E+01 0.367E-03 0.351E-03 0.958E-05 -.451E+02 -.101E+02 -.212E+02 0.519E+02 0.119E+02 0.250E+02 -.671E+01 -.174E+01 -.381E+01 -.367E-03 0.351E-03 -.958E-05 -.451E+02 0.101E+02 -.212E+02 0.519E+02 -.119E+02 0.250E+02 -.671E+01 0.174E+01 -.381E+01 -.367E-03 -.351E-03 -.958E-05 0.451E+02 0.101E+02 0.212E+02 -.519E+02 -.119E+02 -.250E+02 0.671E+01 0.174E+01 0.381E+01 0.367E-03 -.351E-03 0.958E-05 -.593E+02 -.328E-05 0.158E+02 0.664E+02 0.205E-11 -.182E+02 -.705E+01 0.000E+00 0.243E+01 -.484E-03 -.557E-07 0.940E-04 0.593E+02 0.328E-05 -.158E+02 -.664E+02 -.208E-11 0.182E+02 0.705E+01 0.000E+00 -.243E+01 0.484E-03 0.557E-07 -.940E-04 0.134E+02 -.371E-06 -.791E+02 -.138E+02 0.199E-11 0.873E+02 0.437E+00 0.000E+00 -.811E+01 -.740E-03 -.567E-07 -.376E-03 -.134E+02 0.371E-06 0.791E+02 0.138E+02 -.203E-11 -.873E+02 -.437E+00 0.000E+00 0.811E+01 0.740E-03 0.567E-07 0.376E-03 ----------------------------------------------------------------------------------------------- -.148E-09 -.185E-09 0.251E-09 -.147E-12 -.228E-13 0.341E-12 0.230E-13 0.799E-14 0.000E+00 0.527E-10 0.572E-11 -.570E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37970 0.00000 3.90338 0.002230 0.000000 -0.008634 5.49855 0.00000 5.42450 -0.002230 0.000000 0.008634 2.97149 0.00000 8.75182 0.003343 0.000000 0.011582 15.90676 0.00000 0.57605 -0.003343 0.000000 -0.011582 22.86777 4.95224 7.82109 0.000721 0.002382 -0.005496 15.75063 4.95224 1.40362 -0.000721 0.002382 0.005496 5.88056 3.04426 1.45520 -0.000721 -0.002382 0.005496 12.99769 3.04426 7.87267 0.000721 -0.002382 -0.005496 9.43913 0.00000 4.66394 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50409 3.99825 4.68973 0.000000 0.000000 0.000000 14.37416 3.99825 4.63815 0.000000 0.000000 0.000000 19.55867 4.00500 2.21107 -0.004782 -0.006641 -0.002727 19.05972 4.00500 7.01364 0.004782 -0.006641 0.002727 9.18965 3.99149 7.06522 0.004782 0.006641 0.002727 9.68860 3.99149 2.26265 -0.004782 0.006641 -0.002727 21.19600 5.28113 4.76118 0.027888 -0.011251 -0.008647 17.42240 5.28113 4.46354 -0.027888 -0.011251 0.008647 7.55233 2.71536 4.51512 -0.027888 0.011251 0.008647 11.32592 2.71536 4.81276 0.027888 0.011251 -0.008647 16.94858 2.72856 9.22842 0.015626 -0.001549 0.001230 21.66982 2.72856 -0.00371 -0.015626 -0.001549 -0.001230 11.79975 5.26793 0.04787 -0.015626 0.001549 -0.001230 7.07850 5.26793 9.28000 0.015626 0.001549 0.001230 3.87156 0.00000 2.54110 -0.009073 0.000000 0.001213 15.00669 0.00000 6.78677 0.009073 0.000000 -0.001213 2.23397 0.00000 5.70614 0.001436 -0.000000 0.004426 16.64428 0.00000 3.62173 -0.001436 0.000000 -0.004426 23.24020 6.21465 1.16514 0.002658 -0.003639 0.001118 15.37820 6.21465 8.05957 -0.002658 -0.003639 -0.001118 5.50813 1.78184 8.11115 -0.002658 0.003639 -0.001118 13.37012 1.78184 1.21672 0.002658 0.003639 0.001118 20.33834 3.85456 8.57766 -0.006438 0.007581 -0.008888 18.28006 3.85456 0.64706 0.006438 0.007581 0.008888 8.40999 4.14193 0.69864 0.006438 -0.007581 0.008888 10.46827 4.14193 8.62924 -0.006438 -0.007581 -0.008888 20.78666 4.15451 3.89042 -0.008345 0.025042 0.019799 17.83174 4.15451 5.33430 0.008345 0.025042 -0.019799 7.96166 3.84198 5.38588 0.008345 -0.025042 -0.019799 10.91659 3.84198 3.94199 -0.008345 -0.025042 0.019799 20.61509 5.11979 6.10678 0.005275 0.006648 -0.023232 18.00331 5.11979 3.11794 -0.005275 0.006648 0.023232 8.13324 2.87670 3.16951 -0.005275 -0.006648 0.023232 10.74501 2.87670 6.15836 0.005275 -0.006648 -0.023232 20.75550 6.58105 4.14630 -0.016394 -0.025997 0.008015 17.86290 6.58105 5.07842 0.016394 -0.025997 -0.008015 7.99283 1.41544 5.12999 0.016394 0.025997 -0.008015 10.88542 1.41544 4.19788 -0.016394 0.025997 0.008015 20.29145 1.43868 8.84416 -0.000996 -0.010395 0.003836 18.32695 1.43868 0.38056 0.000996 -0.010395 -0.003836 8.45687 6.55781 0.43214 0.000996 0.010395 -0.003836 10.42138 6.55781 8.89574 -0.000996 0.010395 0.003836 21.13679 2.91807 1.37857 0.003381 0.002564 0.015008 17.48161 2.91807 7.84614 -0.003381 0.002564 -0.015008 7.61153 5.07843 7.89772 -0.003381 -0.002564 -0.015008 11.26672 5.07843 1.43015 0.003381 -0.002564 0.015008 22.68243 5.35320 4.86353 0.003993 -0.007848 0.009870 15.93597 5.35320 4.36119 -0.003993 -0.007848 -0.009870 6.06590 2.64330 4.41277 -0.003993 0.007848 -0.009870 12.81235 2.64330 4.91511 0.003993 0.007848 0.009870 3.39936 2.68153 0.11495 0.025714 -0.004997 0.003590 15.47889 2.68153 9.21292 -0.025714 -0.004997 -0.003590 25.34896 5.31496 9.16134 -0.025714 0.004997 -0.003590 13.26944 5.31496 0.06337 0.025714 0.004997 0.003590 0.70658 0.00000 1.95710 -0.010697 0.000000 -0.032575 18.17168 0.00000 7.37077 0.010697 0.000000 0.032575 9.97606 0.00000 6.62254 -0.012789 0.000000 -0.019655 8.90219 0.00000 2.70533 0.012789 0.000000 0.019655 3.60359 2.75017 6.07888 -0.004977 -0.000117 -0.007405 15.27466 2.75017 3.24899 0.004977 -0.000117 0.007405 25.14474 5.24632 3.19741 0.004977 0.000117 0.007405 13.47366 5.24632 6.02730 -0.004977 0.000117 -0.007405 20.26357 5.81642 1.51737 -0.006105 0.006650 -0.011305 18.35483 5.81642 7.70735 0.006105 0.006650 0.011305 8.48475 2.18007 7.75893 0.006105 -0.006650 0.011305 10.39350 2.18007 1.56895 -0.006105 -0.006650 -0.011305 19.74394 2.24939 6.13633 -0.005148 -0.000962 0.002336 18.87446 2.24939 3.08839 0.005148 -0.000962 -0.002336 9.00438 5.74710 3.13997 0.005148 0.000962 -0.002336 9.87387 5.74710 6.18791 -0.005148 0.000962 0.002336 3.59259 2.98168 3.17111 0.001806 0.005250 0.000252 15.28566 2.98168 6.15677 -0.001806 0.005250 -0.000252 25.15573 5.01481 6.10519 -0.001806 -0.005250 -0.000252 13.46267 5.01481 3.11953 0.001806 -0.005250 0.000252 12.23701 0.00000 7.90267 -0.009144 0.000000 -0.024488 6.64124 0.00000 1.42520 0.009144 0.000000 0.024488 1.67016 0.00000 2.15158 0.024045 0.000000 0.005394 17.20809 0.00000 7.17630 -0.024045 -0.000000 -0.005394 0.25670 0.00000 2.81769 -0.017902 0.000000 0.025706 18.62155 0.00000 6.51019 0.017902 -0.000000 -0.025706 10.89190 0.00000 7.02407 0.003555 0.000000 -0.003267 7.98635 0.00000 2.30380 -0.003555 0.000000 0.003267 9.38082 0.00000 7.39051 -0.000332 0.000000 0.005933 9.49743 0.00000 1.93737 0.000332 -0.000000 -0.005933 4.23077 2.44491 6.80443 0.007013 -0.003424 0.004843 14.64749 2.44491 2.52344 -0.007013 -0.003424 -0.004843 24.51756 5.55158 2.47186 -0.007013 0.003424 -0.004843 14.10084 5.55158 6.75285 0.007013 0.003424 0.004843 3.08235 1.94208 5.83404 -0.000395 -0.000390 0.004429 15.79591 1.94208 3.49384 0.000395 -0.000390 -0.004429 25.66598 6.05441 3.44226 0.000395 0.000390 -0.004429 12.95242 6.05441 5.78246 -0.000395 0.000390 0.004429 21.14149 5.76348 1.06721 0.004588 0.003420 0.007638 17.47691 5.76348 8.15751 -0.004588 0.003420 -0.007638 7.60684 2.23301 8.20908 -0.004588 -0.003420 -0.007638 11.27142 2.23301 1.11879 0.004588 -0.003420 0.007638 20.47300 6.26725 2.37192 0.001743 -0.002287 0.003333 18.14540 6.26725 6.85279 -0.001743 -0.002287 -0.003333 8.27533 1.72924 6.90437 -0.001743 0.002287 -0.003333 10.60292 1.72924 2.42350 0.001743 0.002287 0.003333 20.33989 2.30262 5.36548 0.008966 0.015008 -0.016238 18.27851 2.30262 3.85923 -0.008966 0.015008 0.016238 8.40844 5.69387 3.91081 -0.008966 -0.015008 0.016238 10.46981 5.69387 5.41706 0.008966 -0.015008 -0.016238 20.18848 1.69093 6.81136 0.004843 0.004948 -0.011940 18.42992 1.69093 2.41335 -0.004843 0.004948 0.011940 8.55984 6.30556 2.46493 -0.004843 -0.004948 0.011940 10.31841 6.30556 6.86294 0.004843 -0.004948 -0.011940 3.67849 1.99880 3.09227 0.000418 -0.007608 0.000286 15.19977 1.99880 6.23561 -0.000418 -0.007608 -0.000286 25.06984 5.99770 6.18403 -0.000418 0.007608 -0.000286 13.54856 5.99770 3.04069 0.000418 0.007608 0.000286 22.49217 3.18666 2.58993 -0.002413 0.005153 -0.002497 16.12623 3.18666 6.63479 0.002413 0.005153 0.002497 6.25616 4.80984 6.68637 0.002413 -0.005153 0.002497 12.62209 4.80984 2.64150 -0.002413 -0.005153 -0.002497 13.18496 0.00000 7.60730 0.017546 0.000000 -0.013939 5.69330 0.00000 1.72057 -0.017546 0.000000 0.013939 12.21104 0.00000 8.88370 0.004501 0.000000 0.018602 6.66722 0.00000 0.44418 -0.004501 0.000000 -0.018602 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2165410305 eV energy without entropy= -689.2165410305 energy(sigma->0) = -689.21654103 d Force = 0.1669834E-04[ 0.132E-04, 0.201E-04] d Energy = 0.1992500E-04-0.323E-05 d Force =-0.8732312E-01[-0.873E-01,-0.874E-01] d Ewald =-0.3584448E+00 0.271E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1552345E-02 (-0.2900190E-02) number of electron 559.9999943 magnetization augmentation part 35.1137623 magnetization free energy = -0.676509335930E+03 energy without entropy= -0.676509335930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.4604388E-04 (-0.7733451E-04) number of electron 559.9999943 magnetization augmentation part 35.1113495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0416 1.0416 free energy = -0.676509381974E+03 energy without entropy= -0.676509381974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.8143579E-05 (-0.2881153E-05) number of electron 559.9999943 magnetization augmentation part 35.1113495 magnetization free energy = -0.676509373831E+03 energy without entropy= -0.676509373831E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2655 2 -35.2655 3 -34.9036 4 -34.9036 5 -34.8138 6 -34.8138 7 -34.8138 8 -34.8138 9 -38.9027 10 -38.9466 11 -38.8435 12 -38.8434 13 -38.8271 14 -38.8271 15 -38.8271 16 -38.8271 17 -95.0214 18 -95.0214 19 -95.0214 20 -95.0214 21 -94.6886 22 -94.6886 23 -94.6886 24 -94.6886 25 -93.7580 26 -93.7580 27 -93.2168 28 -93.2168 29 -93.0905 30 -93.0905 31 -93.0905 32 -93.0905 33 -74.2715 34 -74.2715 35 -74.2715 36 -74.2715 37 -74.5437 38 -74.5438 39 -74.5437 40 -74.5438 41 -74.4972 42 -74.4972 43 -74.4972 44 -74.4972 45 -74.7023 46 -74.7023 47 -74.7023 48 -74.7023 49 -74.4048 50 -74.4048 51 -74.4048 52 -74.4048 53 -74.3595 54 -74.3595 55 -74.3595 56 -74.3595 57 -74.5995 58 -74.5995 59 -74.5995 60 -74.5995 61 -74.0268 62 -74.0268 63 -74.0268 64 -74.0268 65 -75.0242 66 -75.0242 67 -74.6774 68 -74.6774 69 -74.9375 70 -74.9375 71 -74.9375 72 -74.9375 73 -74.6974 74 -74.6974 75 -74.6974 76 -74.6974 77 -75.2562 78 -75.2561 79 -75.2562 80 -75.2561 81 -74.9413 82 -74.9413 83 -74.9413 84 -74.9413 85 -74.9232 86 -74.9232 87 -38.5261 88 -38.5261 89 -38.9423 90 -38.9423 91 -37.8163 92 -37.8163 93 -38.7614 94 -38.7614 95 -38.0671 96 -38.0672 97 -38.0671 98 -38.0672 99 -38.4062 100 -38.4063 101 -38.4062 102 -38.4063 103 -38.1023 104 -38.1024 105 -38.1023 106 -38.1024 107 -38.3121 108 -38.3122 109 -38.3121 110 -38.3122 111 -38.9441 112 -38.9441 113 -38.9441 114 -38.9441 115 -38.7610 116 -38.7610 117 -38.7610 118 -38.7610 119 -38.4324 120 -38.4324 121 -38.4324 122 -38.4324 123 -38.2431 124 -38.2431 125 -38.2431 126 -38.2431 127 -38.4221 128 -38.4221 129 -38.5603 130 -38.5603 E-fermi : -0.0455 XC(G=0): -8.6677 alpha+bet : -7.9169 Fermi energy: -0.0455046883 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9899 2.00000 2 -27.9899 2.00000 3 -27.6466 2.00000 4 -27.6465 2.00000 5 -27.5514 2.00000 6 -27.5514 2.00000 7 -27.5451 2.00000 8 -27.5450 2.00000 9 -23.4724 2.00000 10 -23.4628 2.00000 11 -23.4034 2.00000 12 -23.4001 2.00000 13 -23.1192 2.00000 14 -23.1137 2.00000 15 -23.0593 2.00000 16 -23.0545 2.00000 17 -20.0114 2.00000 18 -19.9786 2.00000 19 -19.9451 2.00000 20 -19.9068 2.00000 21 -19.7795 2.00000 22 -19.7575 2.00000 23 -19.7341 2.00000 24 -19.7325 2.00000 25 -19.6922 2.00000 26 -19.6658 2.00000 27 -19.6328 2.00000 28 -19.6305 2.00000 29 -19.5575 2.00000 30 -19.5497 2.00000 31 -19.5415 2.00000 32 -19.5363 2.00000 33 -19.5307 2.00000 34 -19.5005 2.00000 35 -19.4951 2.00000 36 -19.4852 2.00000 37 -19.3100 2.00000 38 -19.2782 2.00000 39 -19.2302 2.00000 40 -19.2286 2.00000 41 -19.2172 2.00000 42 -19.2067 2.00000 43 -19.1856 2.00000 44 -19.1853 2.00000 45 -19.1781 2.00000 46 -19.1714 2.00000 47 -19.1176 2.00000 48 -19.1053 2.00000 49 -19.0872 2.00000 50 -19.0526 2.00000 51 -18.9618 2.00000 52 -18.9263 2.00000 53 -18.9220 2.00000 54 -18.9171 2.00000 55 -18.8775 2.00000 56 -18.8621 2.00000 57 -18.8614 2.00000 58 -18.8586 2.00000 59 -18.8222 2.00000 60 -18.8020 2.00000 61 -18.7659 2.00000 62 -18.7422 2.00000 63 -13.4340 2.00000 64 -13.4325 2.00000 65 -12.8722 2.00000 66 -12.8665 2.00000 67 -12.8081 2.00000 68 -12.8050 2.00000 69 -12.7286 2.00000 70 -12.7262 2.00000 71 -11.5031 2.00000 72 -11.5029 2.00000 73 -11.4962 2.00000 74 -11.4938 2.00000 75 -11.4640 2.00000 76 -11.4639 2.00000 77 -11.1845 2.00000 78 -11.1796 2.00000 79 -11.1605 2.00000 80 -11.1549 2.00000 81 -11.1539 2.00000 82 -11.1499 2.00000 83 -11.1305 2.00000 84 -11.1263 2.00000 85 -11.1007 2.00000 86 -11.0969 2.00000 87 -11.0713 2.00000 88 -11.0673 2.00000 89 -11.0482 2.00000 90 -11.0437 2.00000 91 -11.0417 2.00000 92 -11.0414 2.00000 93 -11.0319 2.00000 94 -11.0298 2.00000 95 -9.4881 2.00000 96 -9.3104 2.00000 97 -9.2823 2.00000 98 -9.1051 2.00000 99 -9.0637 2.00000 100 -8.8227 2.00000 101 -8.8156 2.00000 102 -8.6670 2.00000 103 -8.0812 2.00000 104 -7.9243 2.00000 105 -7.8567 2.00000 106 -7.7052 2.00000 107 -7.6981 2.00000 108 -7.6728 2.00000 109 -7.6471 2.00000 110 -7.6127 2.00000 111 -7.5925 2.00000 112 -7.5203 2.00000 113 -7.4838 2.00000 114 -7.4576 2.00000 115 -7.4401 2.00000 116 -7.4313 2.00000 117 -7.4044 2.00000 118 -7.3428 2.00000 119 -7.3304 2.00000 120 -7.3012 2.00000 121 -7.2576 2.00000 122 -7.1848 2.00000 123 -7.1766 2.00000 124 -7.0654 2.00000 125 -7.0288 2.00000 126 -6.9707 2.00000 127 -6.9648 2.00000 128 -6.8577 2.00000 129 -6.7911 2.00000 130 -6.7460 2.00000 131 -6.6526 2.00000 132 -6.6501 2.00000 133 -6.6380 2.00000 134 -6.5956 2.00000 135 -6.5686 2.00000 136 -6.5252 2.00000 137 -6.3775 2.00000 138 -6.3725 2.00000 139 -6.3407 2.00000 140 -6.2427 2.00000 141 -6.2182 2.00000 142 -6.2016 2.00000 143 -6.0959 2.00000 144 -6.0861 2.00000 145 -5.9409 2.00000 146 -5.9405 2.00000 147 -5.7510 2.00000 148 -5.7085 2.00000 149 -5.3531 2.00000 150 -5.3160 2.00000 151 -5.1760 2.00000 152 -5.1517 2.00000 153 -4.9458 2.00000 154 -4.8645 2.00000 155 -4.8608 2.00000 156 -4.8554 2.00000 157 -4.7796 2.00000 158 -4.6861 2.00000 159 -4.6275 2.00000 160 -4.5918 2.00000 161 -4.5823 2.00000 162 -4.5266 2.00000 163 -4.4465 2.00000 164 -4.4279 2.00000 165 -4.3370 2.00000 166 -4.3024 2.00000 167 -4.1411 2.00000 168 -4.1270 2.00000 169 -3.8248 2.00000 170 -3.7517 2.00000 171 -3.7385 2.00000 172 -3.7060 2.00000 173 -3.6514 2.00000 174 -3.6101 2.00000 175 -3.5387 2.00000 176 -3.5013 2.00000 177 -3.4760 2.00000 178 -3.4525 2.00000 179 -3.4251 2.00000 180 -3.3622 2.00000 181 -3.2779 2.00000 182 -3.2672 2.00000 183 -3.2477 2.00000 184 -3.2342 2.00000 185 -3.2112 2.00000 186 -3.1906 2.00000 187 -3.1882 2.00000 188 -3.1463 2.00000 189 -3.1350 2.00000 190 -3.1026 2.00000 191 -3.0725 2.00000 192 -2.9983 2.00000 193 -2.9836 2.00000 194 -2.9766 2.00000 195 -2.9138 2.00000 196 -2.8660 2.00000 197 -2.8349 2.00000 198 -2.8324 2.00000 199 -2.8230 2.00000 200 -2.7577 2.00000 201 -2.7469 2.00000 202 -2.6890 2.00000 203 -2.5849 2.00000 204 -2.5735 2.00000 205 -2.5605 2.00000 206 -2.5301 2.00000 207 -2.5255 2.00000 208 -2.5035 2.00000 209 -2.4055 2.00000 210 -2.3851 2.00000 211 -2.3272 2.00000 212 -2.2904 2.00000 213 -2.2736 2.00000 214 -2.2454 2.00000 215 -2.2298 2.00000 216 -2.2224 2.00000 217 -2.1583 2.00000 218 -2.1269 2.00000 219 -2.0813 2.00000 220 -2.0126 2.00000 221 -1.9645 2.00000 222 -1.9539 2.00000 223 -1.9071 2.00000 224 -1.7754 2.00000 225 -1.7752 2.00000 226 -1.7531 2.00000 227 -1.7411 2.00000 228 -1.7036 2.00000 229 -1.5915 2.00000 230 -1.5800 2.00000 231 -1.5522 2.00000 232 -1.5416 2.00000 233 -1.5070 2.00000 234 -1.4945 2.00000 235 -1.4105 2.00000 236 -1.3887 2.00000 237 -1.3344 2.00000 238 -1.2788 2.00000 239 -1.2610 2.00000 240 -1.2352 2.00000 241 -1.2169 2.00000 242 -1.1975 2.00000 243 -1.1955 2.00000 244 -1.1901 2.00000 245 -1.1459 2.00000 246 -1.0998 2.00000 247 -1.0926 2.00000 248 -1.0665 2.00000 249 -1.0607 2.00000 250 -1.0502 2.00000 251 -1.0433 2.00000 252 -0.9757 2.00000 253 -0.9744 2.00000 254 -0.9601 2.00000 255 -0.9511 2.00000 256 -0.9213 2.00000 257 -0.9117 2.00000 258 -0.8853 2.00000 259 -0.8817 2.00000 260 -0.8697 2.00000 261 -0.8545 2.00000 262 -0.8527 2.00000 263 -0.8379 2.00000 264 -0.8254 2.00000 265 -0.8133 2.00000 266 -0.8109 2.00000 267 -0.7447 2.00000 268 -0.7351 2.00000 269 -0.7113 2.00000 270 -0.7105 2.00000 271 -0.6669 2.00000 272 -0.6510 2.00000 273 -0.6474 2.00000 274 -0.6445 2.00000 275 -0.5732 2.00000 276 -0.5553 2.00000 277 -0.5432 2.00000 278 -0.5417 2.00000 279 -0.3613 2.00000 280 -0.3476 2.00000 281 4.6535 0.00000 282 5.7828 0.00000 283 6.0050 0.00000 284 6.2875 0.00000 285 6.4073 0.00000 286 6.5928 0.00000 287 6.6302 0.00000 288 6.7199 0.00000 289 6.8741 0.00000 290 6.9294 0.00000 291 7.0749 0.00000 292 7.1388 0.00000 293 7.1417 0.00000 294 7.2177 0.00000 295 7.3147 0.00000 296 7.3246 0.00000 297 7.3708 0.00000 298 7.4215 0.00000 299 7.6079 0.00000 300 7.6567 0.00000 301 7.6685 0.00000 302 7.6965 0.00000 303 7.7776 0.00000 304 7.7779 0.00000 305 7.7791 0.00000 306 7.8126 0.00000 307 7.8261 0.00000 308 7.9086 0.00000 309 7.9355 0.00000 310 7.9972 0.00000 311 8.0097 0.00000 312 8.0235 0.00000 313 8.0383 0.00000 314 8.0900 0.00000 315 8.1365 0.00000 316 8.1505 0.00000 317 8.1537 0.00000 318 8.1745 0.00000 319 8.2090 0.00000 320 8.2684 0.00000 321 8.2703 0.00000 322 8.2777 0.00000 323 8.3341 0.00000 324 8.4266 0.00000 325 8.4277 0.00000 326 8.4367 0.00000 327 8.4731 0.00000 328 8.4978 0.00000 329 8.5253 0.00000 330 8.6083 0.00000 331 8.6623 0.00000 332 8.6755 0.00000 333 8.6816 0.00000 334 8.6948 0.00000 335 8.7368 0.00000 336 8.7658 0.00000 337 8.7952 0.00000 338 8.7974 0.00000 339 8.9237 0.00000 340 8.9303 0.00000 341 8.9342 0.00000 342 8.9585 0.00000 343 8.9895 0.00000 344 9.0087 0.00000 345 9.0402 0.00000 346 9.0465 0.00000 347 9.1197 0.00000 348 9.1600 0.00000 349 9.1790 0.00000 350 9.2068 0.00000 351 9.2220 0.00000 352 9.2573 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9899 2.00000 2 -27.9899 2.00000 3 -27.6465 2.00000 4 -27.6465 2.00000 5 -27.5514 2.00000 6 -27.5514 2.00000 7 -27.5450 2.00000 8 -27.5450 2.00000 9 -23.4716 2.00000 10 -23.4636 2.00000 11 -23.4042 2.00000 12 -23.3993 2.00000 13 -23.1197 2.00000 14 -23.1132 2.00000 15 -23.0587 2.00000 16 -23.0551 2.00000 17 -20.0112 2.00000 18 -19.9789 2.00000 19 -19.9447 2.00000 20 -19.9076 2.00000 21 -19.7770 2.00000 22 -19.7567 2.00000 23 -19.7359 2.00000 24 -19.7335 2.00000 25 -19.6924 2.00000 26 -19.6644 2.00000 27 -19.6333 2.00000 28 -19.6327 2.00000 29 -19.5560 2.00000 30 -19.5516 2.00000 31 -19.5456 2.00000 32 -19.5334 2.00000 33 -19.5280 2.00000 34 -19.5026 2.00000 35 -19.4897 2.00000 36 -19.4885 2.00000 37 -19.3072 2.00000 38 -19.2806 2.00000 39 -19.2344 2.00000 40 -19.2243 2.00000 41 -19.2191 2.00000 42 -19.2085 2.00000 43 -19.1895 2.00000 44 -19.1826 2.00000 45 -19.1765 2.00000 46 -19.1701 2.00000 47 -19.1120 2.00000 48 -19.1108 2.00000 49 -19.0804 2.00000 50 -19.0582 2.00000 51 -18.9613 2.00000 52 -18.9264 2.00000 53 -18.9228 2.00000 54 -18.9173 2.00000 55 -18.8780 2.00000 56 -18.8612 2.00000 57 -18.8608 2.00000 58 -18.8588 2.00000 59 -18.8222 2.00000 60 -18.8020 2.00000 61 -18.7660 2.00000 62 -18.7423 2.00000 63 -13.4333 2.00000 64 -13.4332 2.00000 65 -12.8697 2.00000 66 -12.8691 2.00000 67 -12.8068 2.00000 68 -12.8063 2.00000 69 -12.7274 2.00000 70 -12.7269 2.00000 71 -11.5033 2.00000 72 -11.5029 2.00000 73 -11.4954 2.00000 74 -11.4945 2.00000 75 -11.4640 2.00000 76 -11.4639 2.00000 77 -11.1824 2.00000 78 -11.1823 2.00000 79 -11.1604 2.00000 80 -11.1602 2.00000 81 -11.1485 2.00000 82 -11.1484 2.00000 83 -11.1296 2.00000 84 -11.1294 2.00000 85 -11.0985 2.00000 86 -11.0984 2.00000 87 -11.0693 2.00000 88 -11.0692 2.00000 89 -11.0464 2.00000 90 -11.0460 2.00000 91 -11.0418 2.00000 92 -11.0416 2.00000 93 -11.0307 2.00000 94 -11.0307 2.00000 95 -9.4792 2.00000 96 -9.3322 2.00000 97 -9.2689 2.00000 98 -9.1355 2.00000 99 -9.0084 2.00000 100 -8.8746 2.00000 101 -8.7873 2.00000 102 -8.6706 2.00000 103 -8.0680 2.00000 104 -7.9494 2.00000 105 -7.8586 2.00000 106 -7.6973 2.00000 107 -7.6914 2.00000 108 -7.6703 2.00000 109 -7.6392 2.00000 110 -7.6327 2.00000 111 -7.5612 2.00000 112 -7.5500 2.00000 113 -7.4800 2.00000 114 -7.4406 2.00000 115 -7.4281 2.00000 116 -7.4279 2.00000 117 -7.3829 2.00000 118 -7.3758 2.00000 119 -7.3204 2.00000 120 -7.3102 2.00000 121 -7.2459 2.00000 122 -7.1923 2.00000 123 -7.1574 2.00000 124 -7.0871 2.00000 125 -7.0179 2.00000 126 -6.9960 2.00000 127 -6.9725 2.00000 128 -6.9308 2.00000 129 -6.7427 2.00000 130 -6.7188 2.00000 131 -6.6823 2.00000 132 -6.6480 2.00000 133 -6.6124 2.00000 134 -6.5752 2.00000 135 -6.5591 2.00000 136 -6.5236 2.00000 137 -6.4233 2.00000 138 -6.3509 2.00000 139 -6.3451 2.00000 140 -6.2370 2.00000 141 -6.2285 2.00000 142 -6.2020 2.00000 143 -6.0907 2.00000 144 -6.0884 2.00000 145 -5.9485 2.00000 146 -5.9311 2.00000 147 -5.7416 2.00000 148 -5.7181 2.00000 149 -5.3424 2.00000 150 -5.3231 2.00000 151 -5.1980 2.00000 152 -5.1477 2.00000 153 -4.9156 2.00000 154 -4.9000 2.00000 155 -4.8546 2.00000 156 -4.7989 2.00000 157 -4.7706 2.00000 158 -4.7317 2.00000 159 -4.6083 2.00000 160 -4.5907 2.00000 161 -4.5694 2.00000 162 -4.5505 2.00000 163 -4.4415 2.00000 164 -4.4313 2.00000 165 -4.3297 2.00000 166 -4.3275 2.00000 167 -4.1498 2.00000 168 -4.1221 2.00000 169 -3.8350 2.00000 170 -3.7665 2.00000 171 -3.7182 2.00000 172 -3.7025 2.00000 173 -3.6432 2.00000 174 -3.6141 2.00000 175 -3.5603 2.00000 176 -3.5187 2.00000 177 -3.4680 2.00000 178 -3.4580 2.00000 179 -3.4118 2.00000 180 -3.3831 2.00000 181 -3.2724 2.00000 182 -3.2543 2.00000 183 -3.2353 2.00000 184 -3.2277 2.00000 185 -3.1936 2.00000 186 -3.1799 2.00000 187 -3.1741 2.00000 188 -3.1722 2.00000 189 -3.1352 2.00000 190 -3.1035 2.00000 191 -3.0753 2.00000 192 -2.9931 2.00000 193 -2.9860 2.00000 194 -2.9567 2.00000 195 -2.9274 2.00000 196 -2.8931 2.00000 197 -2.8755 2.00000 198 -2.8289 2.00000 199 -2.7992 2.00000 200 -2.7388 2.00000 201 -2.7151 2.00000 202 -2.7041 2.00000 203 -2.5771 2.00000 204 -2.5656 2.00000 205 -2.5516 2.00000 206 -2.5374 2.00000 207 -2.5254 2.00000 208 -2.5093 2.00000 209 -2.4167 2.00000 210 -2.3807 2.00000 211 -2.3120 2.00000 212 -2.3099 2.00000 213 -2.2589 2.00000 214 -2.2512 2.00000 215 -2.2181 2.00000 216 -2.2100 2.00000 217 -2.1663 2.00000 218 -2.1314 2.00000 219 -2.1180 2.00000 220 -1.9983 2.00000 221 -1.9751 2.00000 222 -1.9472 2.00000 223 -1.8959 2.00000 224 -1.7850 2.00000 225 -1.7818 2.00000 226 -1.7513 2.00000 227 -1.7307 2.00000 228 -1.7200 2.00000 229 -1.5868 2.00000 230 -1.5843 2.00000 231 -1.5391 2.00000 232 -1.5347 2.00000 233 -1.5177 2.00000 234 -1.4639 2.00000 235 -1.4108 2.00000 236 -1.4027 2.00000 237 -1.3346 2.00000 238 -1.2778 2.00000 239 -1.2744 2.00000 240 -1.2264 2.00000 241 -1.2248 2.00000 242 -1.1986 2.00000 243 -1.1901 2.00000 244 -1.1727 2.00000 245 -1.1392 2.00000 246 -1.1179 2.00000 247 -1.1014 2.00000 248 -1.0897 2.00000 249 -1.0555 2.00000 250 -1.0277 2.00000 251 -1.0217 2.00000 252 -1.0128 2.00000 253 -0.9857 2.00000 254 -0.9648 2.00000 255 -0.9364 2.00000 256 -0.9267 2.00000 257 -0.9236 2.00000 258 -0.8963 2.00000 259 -0.8912 2.00000 260 -0.8662 2.00000 261 -0.8617 2.00000 262 -0.8256 2.00000 263 -0.8210 2.00000 264 -0.8024 2.00000 265 -0.7944 2.00000 266 -0.7800 2.00000 267 -0.7725 2.00000 268 -0.7447 2.00000 269 -0.7229 2.00000 270 -0.7213 2.00000 271 -0.6842 2.00000 272 -0.6568 2.00000 273 -0.6547 2.00000 274 -0.6357 2.00000 275 -0.5768 2.00000 276 -0.5655 2.00000 277 -0.5621 2.00000 278 -0.4879 2.00000 279 -0.3699 2.00000 280 -0.3589 2.00000 281 5.0012 0.00000 282 5.1808 0.00000 283 6.1031 0.00000 284 6.1897 0.00000 285 6.4200 0.00000 286 6.6079 0.00000 287 6.6475 0.00000 288 6.7816 0.00000 289 6.9249 0.00000 290 7.0346 0.00000 291 7.1087 0.00000 292 7.2006 0.00000 293 7.2806 0.00000 294 7.2971 0.00000 295 7.3149 0.00000 296 7.3639 0.00000 297 7.3871 0.00000 298 7.4974 0.00000 299 7.5604 0.00000 300 7.5618 0.00000 301 7.6304 0.00000 302 7.6316 0.00000 303 7.7162 0.00000 304 7.7689 0.00000 305 7.7770 0.00000 306 7.8005 0.00000 307 7.8798 0.00000 308 7.9117 0.00000 309 7.9131 0.00000 310 7.9570 0.00000 311 7.9593 0.00000 312 8.0035 0.00000 313 8.0391 0.00000 314 8.0494 0.00000 315 8.0838 0.00000 316 8.0974 0.00000 317 8.1435 0.00000 318 8.1988 0.00000 319 8.2131 0.00000 320 8.2488 0.00000 321 8.3078 0.00000 322 8.3193 0.00000 323 8.3561 0.00000 324 8.3952 0.00000 325 8.4415 0.00000 326 8.4608 0.00000 327 8.4864 0.00000 328 8.4917 0.00000 329 8.5257 0.00000 330 8.5382 0.00000 331 8.5771 0.00000 332 8.6402 0.00000 333 8.6504 0.00000 334 8.7149 0.00000 335 8.7274 0.00000 336 8.7958 0.00000 337 8.8006 0.00000 338 8.8471 0.00000 339 8.8647 0.00000 340 8.9385 0.00000 341 8.9465 0.00000 342 8.9839 0.00000 343 8.9862 0.00000 344 9.0153 0.00000 345 9.0241 0.00000 346 9.0389 0.00000 347 9.1358 0.00000 348 9.1810 0.00000 349 9.1951 0.00000 350 9.2061 0.00000 351 9.2166 0.00000 352 9.2547 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9899 2.00000 2 -27.9899 2.00000 3 -27.6466 2.00000 4 -27.6465 2.00000 5 -27.5514 2.00000 6 -27.5514 2.00000 7 -27.5451 2.00000 8 -27.5450 2.00000 9 -23.4708 2.00000 10 -23.4644 2.00000 11 -23.4051 2.00000 12 -23.3984 2.00000 13 -23.1203 2.00000 14 -23.1126 2.00000 15 -23.0582 2.00000 16 -23.0557 2.00000 17 -20.0118 2.00000 18 -19.9783 2.00000 19 -19.9448 2.00000 20 -19.9073 2.00000 21 -19.7746 2.00000 22 -19.7569 2.00000 23 -19.7374 2.00000 24 -19.7347 2.00000 25 -19.6928 2.00000 26 -19.6630 2.00000 27 -19.6352 2.00000 28 -19.6331 2.00000 29 -19.5530 2.00000 30 -19.5527 2.00000 31 -19.5508 2.00000 32 -19.5310 2.00000 33 -19.5250 2.00000 34 -19.5051 2.00000 35 -19.4898 2.00000 36 -19.4875 2.00000 37 -19.3034 2.00000 38 -19.2829 2.00000 39 -19.2398 2.00000 40 -19.2228 2.00000 41 -19.2185 2.00000 42 -19.2100 2.00000 43 -19.1918 2.00000 44 -19.1788 2.00000 45 -19.1761 2.00000 46 -19.1707 2.00000 47 -19.1151 2.00000 48 -19.1036 2.00000 49 -19.0760 2.00000 50 -19.0650 2.00000 51 -18.9617 2.00000 52 -18.9255 2.00000 53 -18.9230 2.00000 54 -18.9181 2.00000 55 -18.8786 2.00000 56 -18.8605 2.00000 57 -18.8596 2.00000 58 -18.8596 2.00000 59 -18.8222 2.00000 60 -18.8020 2.00000 61 -18.7662 2.00000 62 -18.7424 2.00000 63 -13.4340 2.00000 64 -13.4325 2.00000 65 -12.8718 2.00000 66 -12.8670 2.00000 67 -12.8074 2.00000 68 -12.8054 2.00000 69 -12.7289 2.00000 70 -12.7255 2.00000 71 -11.5037 2.00000 72 -11.5027 2.00000 73 -11.4953 2.00000 74 -11.4947 2.00000 75 -11.4641 2.00000 76 -11.4638 2.00000 77 -11.1843 2.00000 78 -11.1798 2.00000 79 -11.1601 2.00000 80 -11.1559 2.00000 81 -11.1546 2.00000 82 -11.1493 2.00000 83 -11.1313 2.00000 84 -11.1257 2.00000 85 -11.1003 2.00000 86 -11.0980 2.00000 87 -11.0715 2.00000 88 -11.0669 2.00000 89 -11.0486 2.00000 90 -11.0431 2.00000 91 -11.0425 2.00000 92 -11.0409 2.00000 93 -11.0318 2.00000 94 -11.0299 2.00000 95 -9.4880 2.00000 96 -9.3043 2.00000 97 -9.2730 2.00000 98 -9.1212 2.00000 99 -9.0362 2.00000 100 -8.8607 2.00000 101 -8.8505 2.00000 102 -8.6161 2.00000 103 -8.0729 2.00000 104 -7.9383 2.00000 105 -7.8640 2.00000 106 -7.7232 2.00000 107 -7.6930 2.00000 108 -7.6674 2.00000 109 -7.6404 2.00000 110 -7.6140 2.00000 111 -7.6129 2.00000 112 -7.4888 2.00000 113 -7.4595 2.00000 114 -7.4548 2.00000 115 -7.4373 2.00000 116 -7.4224 2.00000 117 -7.3934 2.00000 118 -7.3528 2.00000 119 -7.3152 2.00000 120 -7.2984 2.00000 121 -7.2445 2.00000 122 -7.2235 2.00000 123 -7.1972 2.00000 124 -7.0883 2.00000 125 -7.0211 2.00000 126 -6.9734 2.00000 127 -6.9588 2.00000 128 -6.8880 2.00000 129 -6.8202 2.00000 130 -6.7532 2.00000 131 -6.6408 2.00000 132 -6.6316 2.00000 133 -6.6116 2.00000 134 -6.5661 2.00000 135 -6.5410 2.00000 136 -6.5380 2.00000 137 -6.4232 2.00000 138 -6.3655 2.00000 139 -6.3485 2.00000 140 -6.2330 2.00000 141 -6.2265 2.00000 142 -6.1951 2.00000 143 -6.1001 2.00000 144 -6.0823 2.00000 145 -5.9588 2.00000 146 -5.9186 2.00000 147 -5.7324 2.00000 148 -5.7278 2.00000 149 -5.3721 2.00000 150 -5.2745 2.00000 151 -5.2200 2.00000 152 -5.1443 2.00000 153 -4.9427 2.00000 154 -4.9008 2.00000 155 -4.8138 2.00000 156 -4.7934 2.00000 157 -4.7899 2.00000 158 -4.6862 2.00000 159 -4.6604 2.00000 160 -4.5789 2.00000 161 -4.5546 2.00000 162 -4.5451 2.00000 163 -4.5104 2.00000 164 -4.3735 2.00000 165 -4.3442 2.00000 166 -4.3338 2.00000 167 -4.1549 2.00000 168 -4.1170 2.00000 169 -3.8500 2.00000 170 -3.7422 2.00000 171 -3.7389 2.00000 172 -3.6961 2.00000 173 -3.6443 2.00000 174 -3.6343 2.00000 175 -3.5207 2.00000 176 -3.5084 2.00000 177 -3.4996 2.00000 178 -3.4255 2.00000 179 -3.4108 2.00000 180 -3.4059 2.00000 181 -3.2952 2.00000 182 -3.2722 2.00000 183 -3.2367 2.00000 184 -3.2197 2.00000 185 -3.1983 2.00000 186 -3.1782 2.00000 187 -3.1703 2.00000 188 -3.1605 2.00000 189 -3.1062 2.00000 190 -3.1008 2.00000 191 -3.0831 2.00000 192 -3.0179 2.00000 193 -3.0019 2.00000 194 -2.9425 2.00000 195 -2.9157 2.00000 196 -2.8849 2.00000 197 -2.8619 2.00000 198 -2.8156 2.00000 199 -2.7927 2.00000 200 -2.7344 2.00000 201 -2.7333 2.00000 202 -2.6819 2.00000 203 -2.5858 2.00000 204 -2.5742 2.00000 205 -2.5584 2.00000 206 -2.5448 2.00000 207 -2.5275 2.00000 208 -2.4918 2.00000 209 -2.4287 2.00000 210 -2.3790 2.00000 211 -2.3321 2.00000 212 -2.2747 2.00000 213 -2.2687 2.00000 214 -2.2583 2.00000 215 -2.2077 2.00000 216 -2.2042 2.00000 217 -2.2003 2.00000 218 -2.1104 2.00000 219 -2.0724 2.00000 220 -2.0263 2.00000 221 -1.9601 2.00000 222 -1.9570 2.00000 223 -1.9100 2.00000 224 -1.7965 2.00000 225 -1.7724 2.00000 226 -1.7698 2.00000 227 -1.7503 2.00000 228 -1.7062 2.00000 229 -1.5927 2.00000 230 -1.5691 2.00000 231 -1.5430 2.00000 232 -1.5232 2.00000 233 -1.5231 2.00000 234 -1.4582 2.00000 235 -1.4090 2.00000 236 -1.3974 2.00000 237 -1.3467 2.00000 238 -1.2750 2.00000 239 -1.2652 2.00000 240 -1.2602 2.00000 241 -1.2349 2.00000 242 -1.2026 2.00000 243 -1.1816 2.00000 244 -1.1764 2.00000 245 -1.1382 2.00000 246 -1.1204 2.00000 247 -1.0796 2.00000 248 -1.0722 2.00000 249 -1.0661 2.00000 250 -1.0450 2.00000 251 -1.0190 2.00000 252 -1.0037 2.00000 253 -0.9629 2.00000 254 -0.9584 2.00000 255 -0.9569 2.00000 256 -0.9125 2.00000 257 -0.9104 2.00000 258 -0.8939 2.00000 259 -0.8928 2.00000 260 -0.8883 2.00000 261 -0.8768 2.00000 262 -0.8414 2.00000 263 -0.8359 2.00000 264 -0.8084 2.00000 265 -0.7872 2.00000 266 -0.7760 2.00000 267 -0.7735 2.00000 268 -0.7187 2.00000 269 -0.7176 2.00000 270 -0.7004 2.00000 271 -0.6819 2.00000 272 -0.6808 2.00000 273 -0.6555 2.00000 274 -0.6362 2.00000 275 -0.5876 2.00000 276 -0.5647 2.00000 277 -0.5627 2.00000 278 -0.4935 2.00000 279 -0.3664 2.00000 280 -0.3511 2.00000 281 5.1816 0.00000 282 5.3990 0.00000 283 5.4490 0.00000 284 5.9811 0.00000 285 6.5508 0.00000 286 6.6587 0.00000 287 6.8738 0.00000 288 6.9418 0.00000 289 6.9532 0.00000 290 7.1004 0.00000 291 7.1159 0.00000 292 7.1425 0.00000 293 7.2772 0.00000 294 7.3516 0.00000 295 7.3699 0.00000 296 7.3774 0.00000 297 7.4050 0.00000 298 7.4479 0.00000 299 7.4509 0.00000 300 7.5409 0.00000 301 7.5781 0.00000 302 7.7330 0.00000 303 7.7408 0.00000 304 7.7625 0.00000 305 7.7898 0.00000 306 7.8382 0.00000 307 7.8437 0.00000 308 7.9083 0.00000 309 7.9156 0.00000 310 7.9453 0.00000 311 7.9759 0.00000 312 7.9883 0.00000 313 8.0347 0.00000 314 8.0525 0.00000 315 8.0742 0.00000 316 8.0825 0.00000 317 8.1398 0.00000 318 8.1424 0.00000 319 8.1811 0.00000 320 8.2443 0.00000 321 8.2449 0.00000 322 8.2612 0.00000 323 8.4033 0.00000 324 8.4094 0.00000 325 8.4331 0.00000 326 8.4532 0.00000 327 8.4901 0.00000 328 8.5037 0.00000 329 8.5733 0.00000 330 8.5834 0.00000 331 8.6265 0.00000 332 8.6903 0.00000 333 8.6960 0.00000 334 8.7369 0.00000 335 8.7452 0.00000 336 8.7765 0.00000 337 8.7944 0.00000 338 8.8044 0.00000 339 8.8203 0.00000 340 8.8413 0.00000 341 8.9026 0.00000 342 8.9043 0.00000 343 8.9225 0.00000 344 9.0315 0.00000 345 9.0505 0.00000 346 9.0542 0.00000 347 9.0560 0.00000 348 9.0991 0.00000 349 9.1371 0.00000 350 9.2040 0.00000 351 9.2395 0.00000 352 9.2431 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9899 2.00000 2 -27.9899 2.00000 3 -27.6466 2.00000 4 -27.6465 2.00000 5 -27.5514 2.00000 6 -27.5514 2.00000 7 -27.5451 2.00000 8 -27.5450 2.00000 9 -23.4721 2.00000 10 -23.4625 2.00000 11 -23.4032 2.00000 12 -23.3999 2.00000 13 -23.1195 2.00000 14 -23.1140 2.00000 15 -23.0594 2.00000 16 -23.0546 2.00000 17 -20.0192 2.00000 18 -19.9883 2.00000 19 -19.9381 2.00000 20 -19.8971 2.00000 21 -19.7734 2.00000 22 -19.7652 2.00000 23 -19.7312 2.00000 24 -19.7303 2.00000 25 -19.6855 2.00000 26 -19.6712 2.00000 27 -19.6328 2.00000 28 -19.6296 2.00000 29 -19.5591 2.00000 30 -19.5521 2.00000 31 -19.5490 2.00000 32 -19.5478 2.00000 33 -19.5259 2.00000 34 -19.4940 2.00000 35 -19.4873 2.00000 36 -19.4813 2.00000 37 -19.3060 2.00000 38 -19.2770 2.00000 39 -19.2301 2.00000 40 -19.2285 2.00000 41 -19.2166 2.00000 42 -19.2065 2.00000 43 -19.1879 2.00000 44 -19.1879 2.00000 45 -19.1772 2.00000 46 -19.1597 2.00000 47 -19.1128 2.00000 48 -19.1064 2.00000 49 -19.0951 2.00000 50 -19.0574 2.00000 51 -18.9606 2.00000 52 -18.9289 2.00000 53 -18.9232 2.00000 54 -18.9197 2.00000 55 -18.8776 2.00000 56 -18.8628 2.00000 57 -18.8621 2.00000 58 -18.8612 2.00000 59 -18.8215 2.00000 60 -18.8011 2.00000 61 -18.7658 2.00000 62 -18.7422 2.00000 63 -13.4363 2.00000 64 -13.4359 2.00000 65 -12.8741 2.00000 66 -12.8689 2.00000 67 -12.7982 2.00000 68 -12.7972 2.00000 69 -12.7291 2.00000 70 -12.7249 2.00000 71 -11.5041 2.00000 72 -11.5035 2.00000 73 -11.4962 2.00000 74 -11.4943 2.00000 75 -11.4674 2.00000 76 -11.4668 2.00000 77 -11.1848 2.00000 78 -11.1800 2.00000 79 -11.1610 2.00000 80 -11.1552 2.00000 81 -11.1536 2.00000 82 -11.1498 2.00000 83 -11.1321 2.00000 84 -11.1270 2.00000 85 -11.1006 2.00000 86 -11.0968 2.00000 87 -11.0715 2.00000 88 -11.0670 2.00000 89 -11.0473 2.00000 90 -11.0439 2.00000 91 -11.0432 2.00000 92 -11.0415 2.00000 93 -11.0321 2.00000 94 -11.0294 2.00000 95 -9.4494 2.00000 96 -9.2567 2.00000 97 -9.2404 2.00000 98 -9.0933 2.00000 99 -9.0551 2.00000 100 -8.8907 2.00000 101 -8.8856 2.00000 102 -8.7269 2.00000 103 -8.0443 2.00000 104 -7.9731 2.00000 105 -7.9162 2.00000 106 -7.7018 2.00000 107 -7.6971 2.00000 108 -7.6805 2.00000 109 -7.6444 2.00000 110 -7.6085 2.00000 111 -7.5932 2.00000 112 -7.5078 2.00000 113 -7.4943 2.00000 114 -7.4545 2.00000 115 -7.4412 2.00000 116 -7.4204 2.00000 117 -7.3938 2.00000 118 -7.3384 2.00000 119 -7.3088 2.00000 120 -7.2912 2.00000 121 -7.2845 2.00000 122 -7.1903 2.00000 123 -7.1493 2.00000 124 -7.0865 2.00000 125 -7.0395 2.00000 126 -6.9357 2.00000 127 -6.9114 2.00000 128 -6.9001 2.00000 129 -6.7515 2.00000 130 -6.7270 2.00000 131 -6.6842 2.00000 132 -6.6509 2.00000 133 -6.5900 2.00000 134 -6.5845 2.00000 135 -6.5576 2.00000 136 -6.5147 2.00000 137 -6.4002 2.00000 138 -6.3444 2.00000 139 -6.2870 2.00000 140 -6.2788 2.00000 141 -6.2693 2.00000 142 -6.1614 2.00000 143 -6.1340 2.00000 144 -6.1326 2.00000 145 -5.9492 2.00000 146 -5.9299 2.00000 147 -5.7469 2.00000 148 -5.7053 2.00000 149 -5.3596 2.00000 150 -5.2872 2.00000 151 -5.1537 2.00000 152 -5.1323 2.00000 153 -4.9802 2.00000 154 -4.8841 2.00000 155 -4.8336 2.00000 156 -4.8236 2.00000 157 -4.8017 2.00000 158 -4.6703 2.00000 159 -4.6502 2.00000 160 -4.6103 2.00000 161 -4.5812 2.00000 162 -4.5613 2.00000 163 -4.4686 2.00000 164 -4.3681 2.00000 165 -4.3138 2.00000 166 -4.2761 2.00000 167 -4.2318 2.00000 168 -4.2043 2.00000 169 -3.8152 2.00000 170 -3.8053 2.00000 171 -3.7729 2.00000 172 -3.6612 2.00000 173 -3.6068 2.00000 174 -3.5750 2.00000 175 -3.5071 2.00000 176 -3.4615 2.00000 177 -3.4063 2.00000 178 -3.3631 2.00000 179 -3.3585 2.00000 180 -3.3116 2.00000 181 -3.3031 2.00000 182 -3.2693 2.00000 183 -3.2131 2.00000 184 -3.2063 2.00000 185 -3.1953 2.00000 186 -3.1874 2.00000 187 -3.1519 2.00000 188 -3.1501 2.00000 189 -3.1320 2.00000 190 -3.1159 2.00000 191 -3.0762 2.00000 192 -3.0512 2.00000 193 -3.0445 2.00000 194 -2.9772 2.00000 195 -2.9468 2.00000 196 -2.9206 2.00000 197 -2.8954 2.00000 198 -2.8710 2.00000 199 -2.8099 2.00000 200 -2.7759 2.00000 201 -2.7437 2.00000 202 -2.6679 2.00000 203 -2.6316 2.00000 204 -2.6140 2.00000 205 -2.6119 2.00000 206 -2.6030 2.00000 207 -2.5363 2.00000 208 -2.5220 2.00000 209 -2.4009 2.00000 210 -2.3875 2.00000 211 -2.3279 2.00000 212 -2.3095 2.00000 213 -2.2463 2.00000 214 -2.2419 2.00000 215 -2.2060 2.00000 216 -2.1888 2.00000 217 -2.1496 2.00000 218 -2.0327 2.00000 219 -2.0134 2.00000 220 -2.0060 2.00000 221 -1.9627 2.00000 222 -1.9477 2.00000 223 -1.8671 2.00000 224 -1.7859 2.00000 225 -1.7597 2.00000 226 -1.7558 2.00000 227 -1.7489 2.00000 228 -1.7428 2.00000 229 -1.5632 2.00000 230 -1.5592 2.00000 231 -1.5402 2.00000 232 -1.5382 2.00000 233 -1.5162 2.00000 234 -1.4828 2.00000 235 -1.4332 2.00000 236 -1.4108 2.00000 237 -1.3360 2.00000 238 -1.3039 2.00000 239 -1.2717 2.00000 240 -1.2351 2.00000 241 -1.2074 2.00000 242 -1.1948 2.00000 243 -1.1807 2.00000 244 -1.1802 2.00000 245 -1.1488 2.00000 246 -1.1159 2.00000 247 -1.0860 2.00000 248 -1.0692 2.00000 249 -1.0501 2.00000 250 -1.0378 2.00000 251 -1.0056 2.00000 252 -0.9971 2.00000 253 -0.9725 2.00000 254 -0.9488 2.00000 255 -0.9429 2.00000 256 -0.9297 2.00000 257 -0.9137 2.00000 258 -0.9125 2.00000 259 -0.8998 2.00000 260 -0.8942 2.00000 261 -0.8682 2.00000 262 -0.8620 2.00000 263 -0.8467 2.00000 264 -0.8308 2.00000 265 -0.8095 2.00000 266 -0.7948 2.00000 267 -0.7532 2.00000 268 -0.7522 2.00000 269 -0.7366 2.00000 270 -0.7243 2.00000 271 -0.7232 2.00000 272 -0.6616 2.00000 273 -0.6524 2.00000 274 -0.6459 2.00000 275 -0.5749 2.00000 276 -0.5697 2.00000 277 -0.5531 2.00000 278 -0.5356 2.00000 279 -0.3647 2.00000 280 -0.3397 2.00000 281 5.2199 0.00000 282 5.4667 0.00000 283 6.2231 0.00000 284 6.2283 0.00000 285 6.3489 0.00000 286 6.4451 0.00000 287 6.5693 0.00000 288 6.7770 0.00000 289 6.7995 0.00000 290 6.8765 0.00000 291 7.0272 0.00000 292 7.0706 0.00000 293 7.1215 0.00000 294 7.1442 0.00000 295 7.2725 0.00000 296 7.3250 0.00000 297 7.3287 0.00000 298 7.3516 0.00000 299 7.3694 0.00000 300 7.6049 0.00000 301 7.6154 0.00000 302 7.6344 0.00000 303 7.7301 0.00000 304 7.7664 0.00000 305 7.7789 0.00000 306 7.8285 0.00000 307 7.8720 0.00000 308 7.9321 0.00000 309 7.9550 0.00000 310 8.0358 0.00000 311 8.0402 0.00000 312 8.0549 0.00000 313 8.0782 0.00000 314 8.0790 0.00000 315 8.1182 0.00000 316 8.1817 0.00000 317 8.2217 0.00000 318 8.2439 0.00000 319 8.2477 0.00000 320 8.2852 0.00000 321 8.3260 0.00000 322 8.3946 0.00000 323 8.3996 0.00000 324 8.4157 0.00000 325 8.4933 0.00000 326 8.5150 0.00000 327 8.5364 0.00000 328 8.5519 0.00000 329 8.5549 0.00000 330 8.5845 0.00000 331 8.5920 0.00000 332 8.7492 0.00000 333 8.7581 0.00000 334 8.7630 0.00000 335 8.7891 0.00000 336 8.7942 0.00000 337 8.8301 0.00000 338 8.8780 0.00000 339 8.8848 0.00000 340 8.9064 0.00000 341 8.9110 0.00000 342 8.9325 0.00000 343 8.9827 0.00000 344 8.9884 0.00000 345 9.0681 0.00000 346 9.0840 0.00000 347 9.1011 0.00000 348 9.1215 0.00000 349 9.1296 0.00000 350 9.1315 0.00000 351 9.2361 0.00000 352 9.2796 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9899 2.00000 2 -27.9899 2.00000 3 -27.6465 2.00000 4 -27.6465 2.00000 5 -27.5514 2.00000 6 -27.5514 2.00000 7 -27.5450 2.00000 8 -27.5450 2.00000 9 -23.4713 2.00000 10 -23.4634 2.00000 11 -23.4041 2.00000 12 -23.3991 2.00000 13 -23.1201 2.00000 14 -23.1135 2.00000 15 -23.0589 2.00000 16 -23.0552 2.00000 17 -20.0191 2.00000 18 -19.9886 2.00000 19 -19.9381 2.00000 20 -19.8976 2.00000 21 -19.7709 2.00000 22 -19.7642 2.00000 23 -19.7334 2.00000 24 -19.7323 2.00000 25 -19.6839 2.00000 26 -19.6717 2.00000 27 -19.6328 2.00000 28 -19.6315 2.00000 29 -19.5599 2.00000 30 -19.5541 2.00000 31 -19.5488 2.00000 32 -19.5457 2.00000 33 -19.5249 2.00000 34 -19.4941 2.00000 35 -19.4908 2.00000 36 -19.4783 2.00000 37 -19.3026 2.00000 38 -19.2801 2.00000 39 -19.2343 2.00000 40 -19.2239 2.00000 41 -19.2181 2.00000 42 -19.2081 2.00000 43 -19.1909 2.00000 44 -19.1849 2.00000 45 -19.1764 2.00000 46 -19.1614 2.00000 47 -19.1109 2.00000 48 -19.1075 2.00000 49 -19.0874 2.00000 50 -19.0630 2.00000 51 -18.9620 2.00000 52 -18.9290 2.00000 53 -18.9223 2.00000 54 -18.9200 2.00000 55 -18.8782 2.00000 56 -18.8635 2.00000 57 -18.8618 2.00000 58 -18.8599 2.00000 59 -18.8216 2.00000 60 -18.8012 2.00000 61 -18.7659 2.00000 62 -18.7424 2.00000 63 -13.4363 2.00000 64 -13.4359 2.00000 65 -12.8718 2.00000 66 -12.8714 2.00000 67 -12.7980 2.00000 68 -12.7973 2.00000 69 -12.7269 2.00000 70 -12.7268 2.00000 71 -11.5041 2.00000 72 -11.5038 2.00000 73 -11.4956 2.00000 74 -11.4948 2.00000 75 -11.4672 2.00000 76 -11.4669 2.00000 77 -11.1827 2.00000 78 -11.1827 2.00000 79 -11.1605 2.00000 80 -11.1602 2.00000 81 -11.1486 2.00000 82 -11.1485 2.00000 83 -11.1309 2.00000 84 -11.1306 2.00000 85 -11.0984 2.00000 86 -11.0983 2.00000 87 -11.0692 2.00000 88 -11.0691 2.00000 89 -11.0458 2.00000 90 -11.0455 2.00000 91 -11.0427 2.00000 92 -11.0425 2.00000 93 -11.0307 2.00000 94 -11.0305 2.00000 95 -9.4498 2.00000 96 -9.2558 2.00000 97 -9.2383 2.00000 98 -9.0868 2.00000 99 -9.0570 2.00000 100 -8.9011 2.00000 101 -8.8863 2.00000 102 -8.7227 2.00000 103 -8.0426 2.00000 104 -7.9758 2.00000 105 -7.9142 2.00000 106 -7.7080 2.00000 107 -7.7075 2.00000 108 -7.6606 2.00000 109 -7.6439 2.00000 110 -7.6063 2.00000 111 -7.5729 2.00000 112 -7.5660 2.00000 113 -7.5110 2.00000 114 -7.4404 2.00000 115 -7.4202 2.00000 116 -7.3916 2.00000 117 -7.3792 2.00000 118 -7.3641 2.00000 119 -7.3026 2.00000 120 -7.2845 2.00000 121 -7.2786 2.00000 122 -7.1949 2.00000 123 -7.1621 2.00000 124 -7.0843 2.00000 125 -7.0584 2.00000 126 -6.9275 2.00000 127 -6.9010 2.00000 128 -6.8932 2.00000 129 -6.7653 2.00000 130 -6.7350 2.00000 131 -6.6892 2.00000 132 -6.6761 2.00000 133 -6.5831 2.00000 134 -6.5552 2.00000 135 -6.5509 2.00000 136 -6.5433 2.00000 137 -6.3824 2.00000 138 -6.3081 2.00000 139 -6.3044 2.00000 140 -6.2929 2.00000 141 -6.2652 2.00000 142 -6.1538 2.00000 143 -6.1490 2.00000 144 -6.1340 2.00000 145 -5.9440 2.00000 146 -5.9335 2.00000 147 -5.7347 2.00000 148 -5.7186 2.00000 149 -5.3349 2.00000 150 -5.2973 2.00000 151 -5.1602 2.00000 152 -5.1515 2.00000 153 -4.9349 2.00000 154 -4.9336 2.00000 155 -4.8343 2.00000 156 -4.8033 2.00000 157 -4.7619 2.00000 158 -4.7334 2.00000 159 -4.6162 2.00000 160 -4.5971 2.00000 161 -4.5954 2.00000 162 -4.5688 2.00000 163 -4.4313 2.00000 164 -4.4211 2.00000 165 -4.3124 2.00000 166 -4.2829 2.00000 167 -4.2368 2.00000 168 -4.1988 2.00000 169 -3.8207 2.00000 170 -3.8095 2.00000 171 -3.7654 2.00000 172 -3.6482 2.00000 173 -3.5957 2.00000 174 -3.5940 2.00000 175 -3.5179 2.00000 176 -3.4471 2.00000 177 -3.3871 2.00000 178 -3.3551 2.00000 179 -3.3511 2.00000 180 -3.3407 2.00000 181 -3.3209 2.00000 182 -3.2528 2.00000 183 -3.2303 2.00000 184 -3.2144 2.00000 185 -3.1950 2.00000 186 -3.1804 2.00000 187 -3.1678 2.00000 188 -3.1346 2.00000 189 -3.1199 2.00000 190 -3.1035 2.00000 191 -3.0743 2.00000 192 -3.0593 2.00000 193 -3.0420 2.00000 194 -2.9591 2.00000 195 -2.9408 2.00000 196 -2.9201 2.00000 197 -2.8803 2.00000 198 -2.8644 2.00000 199 -2.7868 2.00000 200 -2.7811 2.00000 201 -2.7428 2.00000 202 -2.7353 2.00000 203 -2.6360 2.00000 204 -2.6308 2.00000 205 -2.6066 2.00000 206 -2.5827 2.00000 207 -2.5387 2.00000 208 -2.5288 2.00000 209 -2.3934 2.00000 210 -2.3613 2.00000 211 -2.3256 2.00000 212 -2.3059 2.00000 213 -2.2589 2.00000 214 -2.2510 2.00000 215 -2.1906 2.00000 216 -2.1827 2.00000 217 -2.1650 2.00000 218 -2.0483 2.00000 219 -2.0420 2.00000 220 -1.9715 2.00000 221 -1.9558 2.00000 222 -1.9551 2.00000 223 -1.8738 2.00000 224 -1.7774 2.00000 225 -1.7743 2.00000 226 -1.7652 2.00000 227 -1.7563 2.00000 228 -1.7429 2.00000 229 -1.5680 2.00000 230 -1.5521 2.00000 231 -1.5450 2.00000 232 -1.5345 2.00000 233 -1.4921 2.00000 234 -1.4783 2.00000 235 -1.4378 2.00000 236 -1.4030 2.00000 237 -1.3391 2.00000 238 -1.3152 2.00000 239 -1.2695 2.00000 240 -1.2307 2.00000 241 -1.2096 2.00000 242 -1.1942 2.00000 243 -1.1838 2.00000 244 -1.1803 2.00000 245 -1.1322 2.00000 246 -1.1295 2.00000 247 -1.0997 2.00000 248 -1.0556 2.00000 249 -1.0556 2.00000 250 -1.0270 2.00000 251 -1.0040 2.00000 252 -0.9941 2.00000 253 -0.9889 2.00000 254 -0.9858 2.00000 255 -0.9490 2.00000 256 -0.9360 2.00000 257 -0.9092 2.00000 258 -0.8962 2.00000 259 -0.8954 2.00000 260 -0.8788 2.00000 261 -0.8587 2.00000 262 -0.8417 2.00000 263 -0.8230 2.00000 264 -0.8179 2.00000 265 -0.8034 2.00000 266 -0.7928 2.00000 267 -0.7899 2.00000 268 -0.7646 2.00000 269 -0.7269 2.00000 270 -0.7254 2.00000 271 -0.7136 2.00000 272 -0.6803 2.00000 273 -0.6557 2.00000 274 -0.6485 2.00000 275 -0.6013 2.00000 276 -0.5783 2.00000 277 -0.5645 2.00000 278 -0.4837 2.00000 279 -0.3657 2.00000 280 -0.3568 2.00000 281 5.3876 0.00000 282 5.6986 0.00000 283 5.8012 0.00000 284 5.8768 0.00000 285 6.4040 0.00000 286 6.4762 0.00000 287 6.6217 0.00000 288 6.7504 0.00000 289 6.7579 0.00000 290 6.9047 0.00000 291 7.0925 0.00000 292 7.0998 0.00000 293 7.1701 0.00000 294 7.2737 0.00000 295 7.3019 0.00000 296 7.3684 0.00000 297 7.3729 0.00000 298 7.4633 0.00000 299 7.5106 0.00000 300 7.5181 0.00000 301 7.5901 0.00000 302 7.6435 0.00000 303 7.6542 0.00000 304 7.7936 0.00000 305 7.8237 0.00000 306 7.8371 0.00000 307 7.8846 0.00000 308 7.9149 0.00000 309 7.9207 0.00000 310 7.9561 0.00000 311 8.0287 0.00000 312 8.0372 0.00000 313 8.0648 0.00000 314 8.1094 0.00000 315 8.1254 0.00000 316 8.1648 0.00000 317 8.1985 0.00000 318 8.2098 0.00000 319 8.2536 0.00000 320 8.2569 0.00000 321 8.3722 0.00000 322 8.3754 0.00000 323 8.4067 0.00000 324 8.4245 0.00000 325 8.4658 0.00000 326 8.4711 0.00000 327 8.5084 0.00000 328 8.5248 0.00000 329 8.5463 0.00000 330 8.5753 0.00000 331 8.6316 0.00000 332 8.6339 0.00000 333 8.6752 0.00000 334 8.7117 0.00000 335 8.7674 0.00000 336 8.7931 0.00000 337 8.8121 0.00000 338 8.8124 0.00000 339 8.8518 0.00000 340 8.9258 0.00000 341 8.9401 0.00000 342 8.9921 0.00000 343 9.0460 0.00000 344 9.0497 0.00000 345 9.0937 0.00000 346 9.1039 0.00000 347 9.1537 0.00000 348 9.1547 0.00000 349 9.1692 0.00000 350 9.1886 0.00000 351 9.1963 0.00000 352 9.2764 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9899 2.00000 2 -27.9899 2.00000 3 -27.6466 2.00000 4 -27.6465 2.00000 5 -27.5514 2.00000 6 -27.5514 2.00000 7 -27.5451 2.00000 8 -27.5450 2.00000 9 -23.4705 2.00000 10 -23.4641 2.00000 11 -23.4050 2.00000 12 -23.3983 2.00000 13 -23.1206 2.00000 14 -23.1130 2.00000 15 -23.0584 2.00000 16 -23.0558 2.00000 17 -20.0197 2.00000 18 -19.9879 2.00000 19 -19.9385 2.00000 20 -19.8970 2.00000 21 -19.7685 2.00000 22 -19.7649 2.00000 23 -19.7369 2.00000 24 -19.7324 2.00000 25 -19.6811 2.00000 26 -19.6721 2.00000 27 -19.6334 2.00000 28 -19.6322 2.00000 29 -19.5590 2.00000 30 -19.5550 2.00000 31 -19.5531 2.00000 32 -19.5409 2.00000 33 -19.5246 2.00000 34 -19.4972 2.00000 35 -19.4908 2.00000 36 -19.4760 2.00000 37 -19.2986 2.00000 38 -19.2823 2.00000 39 -19.2398 2.00000 40 -19.2207 2.00000 41 -19.2185 2.00000 42 -19.2092 2.00000 43 -19.1933 2.00000 44 -19.1803 2.00000 45 -19.1768 2.00000 46 -19.1638 2.00000 47 -19.1141 2.00000 48 -19.0986 2.00000 49 -19.0847 2.00000 50 -19.0683 2.00000 51 -18.9614 2.00000 52 -18.9290 2.00000 53 -18.9234 2.00000 54 -18.9206 2.00000 55 -18.8789 2.00000 56 -18.8641 2.00000 57 -18.8604 2.00000 58 -18.8595 2.00000 59 -18.8214 2.00000 60 -18.8013 2.00000 61 -18.7660 2.00000 62 -18.7425 2.00000 63 -13.4367 2.00000 64 -13.4355 2.00000 65 -12.8738 2.00000 66 -12.8694 2.00000 67 -12.7989 2.00000 68 -12.7962 2.00000 69 -12.7291 2.00000 70 -12.7246 2.00000 71 -11.5041 2.00000 72 -11.5039 2.00000 73 -11.4970 2.00000 74 -11.4935 2.00000 75 -11.4672 2.00000 76 -11.4670 2.00000 77 -11.1847 2.00000 78 -11.1802 2.00000 79 -11.1606 2.00000 80 -11.1560 2.00000 81 -11.1542 2.00000 82 -11.1492 2.00000 83 -11.1330 2.00000 84 -11.1264 2.00000 85 -11.1002 2.00000 86 -11.0978 2.00000 87 -11.0718 2.00000 88 -11.0665 2.00000 89 -11.0475 2.00000 90 -11.0439 2.00000 91 -11.0435 2.00000 92 -11.0412 2.00000 93 -11.0321 2.00000 94 -11.0292 2.00000 95 -9.4501 2.00000 96 -9.2539 2.00000 97 -9.2358 2.00000 98 -9.0776 2.00000 99 -9.0644 2.00000 100 -8.9027 2.00000 101 -8.8951 2.00000 102 -8.7178 2.00000 103 -8.0453 2.00000 104 -7.9724 2.00000 105 -7.9130 2.00000 106 -7.7271 2.00000 107 -7.6915 2.00000 108 -7.6713 2.00000 109 -7.6395 2.00000 110 -7.6119 2.00000 111 -7.5980 2.00000 112 -7.5115 2.00000 113 -7.5015 2.00000 114 -7.4474 2.00000 115 -7.4408 2.00000 116 -7.4041 2.00000 117 -7.3867 2.00000 118 -7.3224 2.00000 119 -7.2958 2.00000 120 -7.2952 2.00000 121 -7.2804 2.00000 122 -7.1880 2.00000 123 -7.1839 2.00000 124 -7.1038 2.00000 125 -7.0371 2.00000 126 -6.9174 2.00000 127 -6.8980 2.00000 128 -6.8844 2.00000 129 -6.7834 2.00000 130 -6.7588 2.00000 131 -6.6758 2.00000 132 -6.6341 2.00000 133 -6.6260 2.00000 134 -6.6212 2.00000 135 -6.5279 2.00000 136 -6.5054 2.00000 137 -6.3636 2.00000 138 -6.3092 2.00000 139 -6.3059 2.00000 140 -6.2918 2.00000 141 -6.2643 2.00000 142 -6.1796 2.00000 143 -6.1331 2.00000 144 -6.1304 2.00000 145 -5.9596 2.00000 146 -5.9138 2.00000 147 -5.7345 2.00000 148 -5.7261 2.00000 149 -5.3490 2.00000 150 -5.2400 2.00000 151 -5.1978 2.00000 152 -5.1476 2.00000 153 -4.9579 2.00000 154 -4.9262 2.00000 155 -4.8327 2.00000 156 -4.8141 2.00000 157 -4.7873 2.00000 158 -4.6659 2.00000 159 -4.6340 2.00000 160 -4.5933 2.00000 161 -4.5838 2.00000 162 -4.5755 2.00000 163 -4.4734 2.00000 164 -4.4066 2.00000 165 -4.3065 2.00000 166 -4.2910 2.00000 167 -4.2320 2.00000 168 -4.2048 2.00000 169 -3.8133 2.00000 170 -3.8097 2.00000 171 -3.7784 2.00000 172 -3.6430 2.00000 173 -3.6174 2.00000 174 -3.5758 2.00000 175 -3.4862 2.00000 176 -3.4386 2.00000 177 -3.3868 2.00000 178 -3.3758 2.00000 179 -3.3469 2.00000 180 -3.3338 2.00000 181 -3.3146 2.00000 182 -3.2759 2.00000 183 -3.2387 2.00000 184 -3.2118 2.00000 185 -3.1795 2.00000 186 -3.1693 2.00000 187 -3.1629 2.00000 188 -3.1223 2.00000 189 -3.1174 2.00000 190 -3.1006 2.00000 191 -3.0897 2.00000 192 -3.0550 2.00000 193 -3.0386 2.00000 194 -2.9872 2.00000 195 -2.9557 2.00000 196 -2.9433 2.00000 197 -2.8759 2.00000 198 -2.8336 2.00000 199 -2.7982 2.00000 200 -2.7694 2.00000 201 -2.7336 2.00000 202 -2.7227 2.00000 203 -2.6389 2.00000 204 -2.6302 2.00000 205 -2.6153 2.00000 206 -2.5696 2.00000 207 -2.5342 2.00000 208 -2.5206 2.00000 209 -2.4312 2.00000 210 -2.3486 2.00000 211 -2.3167 2.00000 212 -2.3027 2.00000 213 -2.2722 2.00000 214 -2.2454 2.00000 215 -2.2005 2.00000 216 -2.1717 2.00000 217 -2.1613 2.00000 218 -2.0611 2.00000 219 -2.0036 2.00000 220 -1.9957 2.00000 221 -1.9666 2.00000 222 -1.9637 2.00000 223 -1.8770 2.00000 224 -1.7933 2.00000 225 -1.7688 2.00000 226 -1.7681 2.00000 227 -1.7601 2.00000 228 -1.7448 2.00000 229 -1.5633 2.00000 230 -1.5495 2.00000 231 -1.5434 2.00000 232 -1.5344 2.00000 233 -1.4800 2.00000 234 -1.4766 2.00000 235 -1.4296 2.00000 236 -1.3988 2.00000 237 -1.3417 2.00000 238 -1.3028 2.00000 239 -1.2646 2.00000 240 -1.2587 2.00000 241 -1.2210 2.00000 242 -1.2155 2.00000 243 -1.1853 2.00000 244 -1.1830 2.00000 245 -1.1556 2.00000 246 -1.1349 2.00000 247 -1.0793 2.00000 248 -1.0708 2.00000 249 -1.0430 2.00000 250 -1.0171 2.00000 251 -1.0045 2.00000 252 -0.9969 2.00000 253 -0.9542 2.00000 254 -0.9523 2.00000 255 -0.9326 2.00000 256 -0.9205 2.00000 257 -0.9168 2.00000 258 -0.9161 2.00000 259 -0.8943 2.00000 260 -0.8665 2.00000 261 -0.8661 2.00000 262 -0.8642 2.00000 263 -0.8552 2.00000 264 -0.8233 2.00000 265 -0.8198 2.00000 266 -0.7852 2.00000 267 -0.7639 2.00000 268 -0.7408 2.00000 269 -0.7332 2.00000 270 -0.7216 2.00000 271 -0.7137 2.00000 272 -0.6787 2.00000 273 -0.6536 2.00000 274 -0.6531 2.00000 275 -0.6186 2.00000 276 -0.5952 2.00000 277 -0.5571 2.00000 278 -0.4888 2.00000 279 -0.3552 2.00000 280 -0.3552 2.00000 281 5.4727 0.00000 282 5.7213 0.00000 283 5.9503 0.00000 284 5.9968 0.00000 285 6.0525 0.00000 286 6.2251 0.00000 287 6.3588 0.00000 288 6.7175 0.00000 289 6.9981 0.00000 290 7.0148 0.00000 291 7.1562 0.00000 292 7.2188 0.00000 293 7.2376 0.00000 294 7.2854 0.00000 295 7.3353 0.00000 296 7.3799 0.00000 297 7.3958 0.00000 298 7.3980 0.00000 299 7.4555 0.00000 300 7.5825 0.00000 301 7.6181 0.00000 302 7.6665 0.00000 303 7.7646 0.00000 304 7.7658 0.00000 305 7.7835 0.00000 306 7.8464 0.00000 307 7.8896 0.00000 308 7.8989 0.00000 309 7.9027 0.00000 310 7.9896 0.00000 311 8.0100 0.00000 312 8.0549 0.00000 313 8.0797 0.00000 314 8.1233 0.00000 315 8.1345 0.00000 316 8.1527 0.00000 317 8.1546 0.00000 318 8.2232 0.00000 319 8.2317 0.00000 320 8.2733 0.00000 321 8.2993 0.00000 322 8.3356 0.00000 323 8.3728 0.00000 324 8.3745 0.00000 325 8.4203 0.00000 326 8.4366 0.00000 327 8.4659 0.00000 328 8.5492 0.00000 329 8.5701 0.00000 330 8.6079 0.00000 331 8.6239 0.00000 332 8.6679 0.00000 333 8.7116 0.00000 334 8.7640 0.00000 335 8.7732 0.00000 336 8.7857 0.00000 337 8.8023 0.00000 338 8.8611 0.00000 339 8.8725 0.00000 340 8.8866 0.00000 341 8.9123 0.00000 342 8.9160 0.00000 343 8.9433 0.00000 344 9.0493 0.00000 345 9.0558 0.00000 346 9.1065 0.00000 347 9.1812 0.00000 348 9.2173 0.00000 349 9.2216 0.00000 350 9.2305 0.00000 351 9.2605 0.00000 352 9.2674 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.151 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.151 -2.160 0.000 -0.001 -0.002 0.000 -0.001 -0.001 0.000 0.000 -16.727 0.000 -0.000 -16.481 0.000 -0.000 -0.001 -0.001 0.000 -16.729 0.001 0.000 -16.484 0.001 -0.001 -0.002 -0.000 0.001 -16.728 -0.000 0.001 -16.482 0.000 0.000 -16.481 0.000 -0.000 -16.231 0.000 -0.000 -0.001 -0.001 0.000 -16.484 0.001 0.000 -16.234 0.001 -0.001 -0.001 -0.000 0.001 -16.482 -0.000 0.001 -16.233 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.026 0.000 0.017 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.082 0.017 0.000 -0.071 -0.003 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.396 0.000 0.000 -1.367 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.017 0.082 0.000 3.230 0.003 0.000 -1.236 0.006 0.000 0.000 0.033 -0.014 -0.005 -0.026 0.017 0.000 0.003 3.332 0.000 0.006 -1.321 0.000 0.000 -0.019 -0.009 -0.010 0.000 0.000 -1.367 0.000 0.000 1.349 0.000 0.000 -0.029 -0.007 0.000 0.000 0.000 0.017 -0.071 0.000 -1.236 0.006 0.000 1.252 -0.016 0.000 0.000 -0.027 0.014 0.004 0.026 -0.003 0.000 0.006 -1.321 0.000 -0.016 1.321 0.000 0.000 0.015 0.008 0.011 0.000 0.000 0.036 0.000 0.000 -0.029 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.019 0.000 -0.027 0.015 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2996646 Edisp (eV): -12.70753 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.34760 1160.34760 1160.34760 Ewald -5425.61486 -8317.90441 -7301.77141 0.00000 0.00000 399.15433 Hartree 5827.11404 3881.16796 4328.83901 0.00001 0.00002 266.23170 E(xc) -2509.73638 -2514.26314 -2510.98305 0.00014 0.00002 1.24408 Local -8690.99134 -4061.44597 -5322.09364 0.00178 -0.00002 -641.84417 n-local -688.28543 -696.79013 -688.65541 -0.01455 -0.00022 -1.86816 augment 157.27253 170.36285 156.22204 -0.00193 0.00008 -0.68547 Kinetic 10183.82018 10393.31658 10191.59598 0.06246 0.00108 -22.59738 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82447 -14.89089 -13.59654 -0.00000 0.00000 0.32270 ------------------------------------------------------------------------------------- Total 0.10186 -0.09954 -0.09543 0.00000 0.00000 -0.04237 in kB 0.10967 -0.10717 -0.10274 0.00000 0.00000 -0.04562 external pressure = -0.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.12 direct lattice vectors reciprocal lattice vectors 19.740805758 0.000000000 -0.103374388 0.050680751 -0.062525638 0.004632282 9.870402879 7.996719629 -0.051687194 0.000000000 0.125051277 0.000000000 -0.862025665 0.000000000 9.431227294 0.000555505 0.000000000 0.106081513 length of vectors 19.741076420 12.703347960 9.470540455 0.080619179 0.125051277 0.106082967 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.144E-04 0.497E+02 0.128E+03 0.715E-11 -.502E+02 0.596E+00 0.000E+00 0.482E+00 0.184E-02 -.161E-06 0.171E-02 0.128E+03 -.144E-04 -.497E+02 -.128E+03 -.795E-11 0.502E+02 -.596E+00 0.000E+00 -.482E+00 -.184E-02 0.161E-06 -.171E-02 -.134E+03 -.129E-05 0.580E+02 0.133E+03 -.639E-11 -.582E+02 0.666E+00 0.000E+00 0.194E+00 0.849E-03 0.267E-06 -.137E-02 0.134E+03 0.129E-05 -.580E+02 -.133E+03 0.817E-11 0.582E+02 -.666E+00 0.000E+00 -.194E+00 -.849E-03 -.267E-06 0.137E-02 -.356E+02 -.767E+02 -.641E+02 0.351E+02 0.761E+02 0.646E+02 0.490E+00 0.580E+00 -.464E+00 -.600E-03 0.222E-02 0.777E-03 0.356E+02 -.767E+02 0.641E+02 -.351E+02 0.761E+02 -.646E+02 -.490E+00 0.580E+00 0.464E+00 0.600E-03 0.222E-02 -.777E-03 0.356E+02 0.767E+02 0.641E+02 -.351E+02 -.761E+02 -.646E+02 -.490E+00 -.580E+00 0.464E+00 0.600E-03 -.222E-02 -.777E-03 -.356E+02 0.767E+02 -.641E+02 0.351E+02 -.761E+02 0.646E+02 0.490E+00 -.580E+00 -.464E+00 -.600E-03 -.222E-02 0.777E-03 -.709E-12 0.253E-13 -.212E-11 0.154E-12 0.134E-11 0.126E-12 -.451E-28 0.000E+00 0.000E+00 -.120E-11 0.268E-12 0.980E-12 0.207E-14 0.890E-13 0.378E-13 0.196E-13 -.590E-12 -.139E-12 0.189E-28 0.000E+00 0.000E+00 -.410E-12 -.187E-12 -.307E-12 -.516E-13 -.161E-13 -.261E-13 -.182E-11 0.213E-12 0.836E-12 0.631E-28 0.000E+00 0.000E+00 0.133E-11 -.924E-12 0.252E-11 -.478E-12 -.403E-12 0.187E-11 -.584E-12 0.691E-12 0.138E-11 -.568E-28 0.000E+00 -.101E-27 0.895E-12 0.293E-13 -.233E-12 -.152E+01 0.150E+01 0.324E+01 0.149E+01 -.134E+01 -.366E+01 0.367E-01 -.137E+00 0.412E+00 0.131E-03 -.162E-03 -.546E-03 0.152E+01 0.150E+01 -.324E+01 -.149E+01 -.134E+01 0.366E+01 -.367E-01 -.137E+00 -.412E+00 -.131E-03 -.162E-03 0.546E-03 0.152E+01 -.150E+01 -.324E+01 -.149E+01 0.134E+01 0.366E+01 -.367E-01 0.137E+00 -.412E+00 -.131E-03 0.162E-03 0.546E-03 -.152E+01 -.150E+01 0.324E+01 0.149E+01 0.134E+01 -.366E+01 0.367E-01 0.137E+00 0.412E+00 0.131E-03 0.162E-03 -.546E-03 -.554E+02 -.241E-01 -.327E+01 0.544E+02 -.173E+01 0.405E+01 0.100E+01 0.177E+01 -.807E+00 0.261E-02 -.531E-03 -.341E-03 0.554E+02 -.241E-01 0.327E+01 -.544E+02 -.173E+01 -.405E+01 -.100E+01 0.177E+01 0.807E+00 -.261E-02 -.531E-03 0.341E-03 0.554E+02 0.241E-01 0.327E+01 -.544E+02 0.173E+01 -.405E+01 -.100E+01 -.177E+01 0.807E+00 -.261E-02 0.531E-03 0.341E-03 -.554E+02 0.241E-01 -.327E+01 0.544E+02 0.173E+01 0.405E+01 0.100E+01 -.177E+01 -.807E+00 0.261E-02 0.531E-03 -.341E-03 0.482E+02 0.241E+01 0.105E+02 -.507E+02 -.122E+01 -.103E+02 0.240E+01 -.119E+01 -.166E+00 0.108E-02 0.794E-03 0.273E-03 -.482E+02 0.241E+01 -.105E+02 0.507E+02 -.122E+01 0.103E+02 -.240E+01 -.119E+01 0.166E+00 -.108E-02 0.794E-03 -.273E-03 -.482E+02 -.241E+01 -.105E+02 0.507E+02 0.122E+01 0.103E+02 -.240E+01 0.119E+01 0.166E+00 -.108E-02 -.794E-03 -.273E-03 0.482E+02 -.241E+01 0.105E+02 -.507E+02 0.122E+01 -.103E+02 0.240E+01 0.119E+01 -.166E+00 0.108E-02 -.794E-03 0.273E-03 0.135E+02 -.750E-05 -.538E+02 -.139E+02 -.560E-11 0.540E+02 0.399E+00 0.000E+00 -.222E+00 0.422E-02 0.556E-06 -.300E-02 -.135E+02 0.750E-05 0.538E+02 0.139E+02 0.115E-11 -.540E+02 -.399E+00 0.000E+00 0.222E+00 -.422E-02 -.556E-06 0.300E-02 0.316E+02 -.154E-05 0.742E+02 -.322E+02 0.968E-11 -.747E+02 0.602E+00 0.000E+00 0.567E+00 0.194E-02 0.282E-06 -.484E-02 -.316E+02 0.154E-05 -.742E+02 0.322E+02 -.118E-10 0.747E+02 -.602E+00 0.000E+00 -.567E+00 -.194E-02 -.282E-06 0.484E-02 0.192E+02 -.785E+02 0.291E+02 -.194E+02 0.787E+02 -.295E+02 0.291E+00 -.142E+00 0.330E+00 -.179E-02 0.974E-03 0.237E-02 -.192E+02 -.785E+02 -.291E+02 0.194E+02 0.787E+02 0.295E+02 -.291E+00 -.142E+00 -.330E+00 0.179E-02 0.974E-03 -.237E-02 -.192E+02 0.785E+02 -.291E+02 0.194E+02 -.787E+02 0.295E+02 -.291E+00 0.142E+00 -.330E+00 0.179E-02 -.974E-03 -.237E-02 0.192E+02 0.785E+02 0.291E+02 -.194E+02 -.787E+02 -.295E+02 0.291E+00 0.142E+00 0.330E+00 -.179E-02 -.974E-03 0.237E-02 0.256E+02 -.217E+03 0.965E+02 -.356E+02 0.253E+03 -.116E+03 0.101E+02 -.356E+02 0.196E+02 0.318E-02 0.297E-03 0.289E-02 -.256E+02 -.217E+03 -.965E+02 0.356E+02 0.253E+03 0.116E+03 -.101E+02 -.356E+02 -.196E+02 -.317E-02 0.297E-03 -.288E-02 -.256E+02 0.217E+03 -.965E+02 0.356E+02 -.253E+03 0.116E+03 -.101E+02 0.356E+02 -.196E+02 -.318E-02 -.297E-03 -.289E-02 0.256E+02 0.217E+03 0.965E+02 -.356E+02 -.253E+03 -.116E+03 0.101E+02 0.356E+02 0.196E+02 0.317E-02 -.297E-03 0.288E-02 0.599E+01 0.225E+03 0.113E+03 -.146E+02 -.261E+03 -.135E+03 0.866E+01 0.361E+02 0.219E+02 0.798E-03 -.974E-02 -.787E-02 -.599E+01 0.225E+03 -.113E+03 0.146E+02 -.261E+03 0.135E+03 -.866E+01 0.361E+02 -.219E+02 -.798E-03 -.974E-02 0.787E-02 -.599E+01 -.225E+03 -.113E+03 0.146E+02 0.261E+03 0.135E+03 -.866E+01 -.361E+02 -.219E+02 -.798E-03 0.974E-02 0.787E-02 0.599E+01 -.225E+03 0.113E+03 -.146E+02 0.261E+03 -.135E+03 0.866E+01 -.361E+02 0.219E+02 0.798E-03 0.974E-02 -.787E-02 0.346E+02 0.438E+01 -.235E+03 -.490E+02 -.526E+01 0.276E+03 0.145E+02 0.875E+00 -.416E+02 -.235E-02 -.384E-02 0.807E-02 -.346E+02 0.438E+01 0.235E+03 0.490E+02 -.526E+01 -.276E+03 -.145E+02 0.875E+00 0.416E+02 0.235E-02 -.384E-02 -.807E-02 -.346E+02 -.438E+01 0.235E+03 0.490E+02 0.526E+01 -.276E+03 -.145E+02 -.875E+00 0.416E+02 0.235E-02 0.384E-02 -.807E-02 0.346E+02 -.438E+01 -.235E+03 -.490E+02 0.526E+01 0.276E+03 0.145E+02 -.875E+00 -.416E+02 -.235E-02 0.384E-02 0.807E-02 -.125E+02 -.201E+03 0.106E+03 0.426E+01 0.235E+03 -.123E+03 0.828E+01 -.340E+02 0.176E+02 0.206E-02 0.395E-02 -.314E-02 0.125E+02 -.201E+03 -.106E+03 -.426E+01 0.235E+03 0.123E+03 -.828E+01 -.340E+02 -.176E+02 -.206E-02 0.395E-02 0.314E-02 0.125E+02 0.201E+03 -.106E+03 -.426E+01 -.235E+03 0.123E+03 -.828E+01 0.340E+02 -.176E+02 -.206E-02 -.395E-02 0.314E-02 -.125E+02 0.201E+03 0.106E+03 0.426E+01 -.235E+03 -.123E+03 0.828E+01 0.340E+02 0.176E+02 0.206E-02 -.395E-02 -.314E-02 0.146E+02 0.195E+03 0.107E+03 -.253E+02 -.228E+03 -.125E+03 0.109E+02 0.325E+02 0.176E+02 -.100E-02 0.385E-02 -.187E-02 -.146E+02 0.195E+03 -.107E+03 0.253E+02 -.228E+03 0.125E+03 -.109E+02 0.325E+02 -.176E+02 0.100E-02 0.385E-02 0.187E-02 -.146E+02 -.195E+03 -.107E+03 0.253E+02 0.228E+03 0.125E+03 -.109E+02 -.325E+02 -.176E+02 0.100E-02 -.385E-02 0.187E-02 0.146E+02 -.195E+03 0.107E+03 -.253E+02 0.228E+03 -.125E+03 0.109E+02 -.325E+02 0.176E+02 -.100E-02 -.385E-02 -.187E-02 0.285E+02 -.219E+01 -.219E+03 -.410E+02 0.306E+01 0.258E+03 0.125E+02 -.852E+00 -.388E+02 -.279E-02 -.330E-02 -.498E-02 -.285E+02 -.219E+01 0.219E+03 0.410E+02 0.306E+01 -.258E+03 -.125E+02 -.852E+00 0.388E+02 0.279E-02 -.330E-02 0.498E-02 -.285E+02 0.219E+01 0.219E+03 0.410E+02 -.306E+01 -.258E+03 -.125E+02 0.852E+00 0.388E+02 0.279E-02 0.330E-02 0.498E-02 0.285E+02 0.219E+01 -.219E+03 -.410E+02 -.306E+01 0.258E+03 0.125E+02 0.852E+00 -.388E+02 -.279E-02 0.330E-02 -.498E-02 -.247E+03 -.483E+02 -.111E+02 0.287E+03 0.548E+02 0.150E+02 -.405E+02 -.649E+01 -.382E+01 0.985E-02 0.380E-02 0.541E-03 0.247E+03 -.483E+02 0.111E+02 -.287E+03 0.548E+02 -.150E+02 0.405E+02 -.649E+01 0.382E+01 -.985E-02 0.380E-02 -.541E-03 0.247E+03 0.483E+02 0.111E+02 -.287E+03 -.548E+02 -.150E+02 0.405E+02 0.649E+01 0.382E+01 -.985E-02 -.380E-02 -.541E-03 -.247E+03 0.483E+02 -.111E+02 0.287E+03 -.548E+02 0.150E+02 -.405E+02 0.649E+01 -.382E+01 0.985E-02 -.380E-02 0.541E-03 -.272E+03 0.181E+02 -.140E+01 0.319E+03 -.195E+02 0.221E+01 -.471E+02 0.138E+01 -.838E+00 -.123E-01 0.516E-03 -.610E-03 0.272E+03 0.181E+02 0.140E+01 -.319E+03 -.195E+02 -.221E+01 0.471E+02 0.138E+01 0.838E+00 0.123E-01 0.514E-03 0.610E-03 0.272E+03 -.181E+02 0.140E+01 -.319E+03 0.195E+02 -.221E+01 0.471E+02 -.138E+01 0.838E+00 0.123E-01 -.516E-03 0.610E-03 -.272E+03 -.181E+02 -.140E+01 0.319E+03 0.195E+02 0.221E+01 -.471E+02 -.138E+01 -.838E+00 -.123E-01 -.514E-03 -.610E-03 -.748E+01 -.531E-05 -.116E+03 -.661E+01 0.463E-11 0.829E+02 0.141E+02 0.000E+00 0.327E+02 0.130E-01 -.499E-06 0.710E-02 0.748E+01 0.531E-05 0.116E+03 0.661E+01 -.802E-11 -.829E+02 -.141E+02 0.000E+00 -.327E+02 -.130E-01 0.499E-06 -.710E-02 0.259E+00 0.313E-05 -.106E+03 -.434E+01 0.341E-11 0.735E+02 0.406E+01 0.000E+00 0.330E+02 0.439E-02 -.212E-06 0.753E-02 -.259E+00 -.313E-05 0.106E+03 0.434E+01 0.638E-11 -.735E+02 -.406E+01 0.000E+00 -.330E+02 -.439E-02 0.212E-06 -.753E-02 0.223E+02 0.521E+02 -.283E+00 -.277E+02 -.197E+02 -.910E+01 0.541E+01 -.324E+02 0.942E+01 0.249E-02 0.334E-02 0.124E-02 -.223E+02 0.521E+02 0.283E+00 0.277E+02 -.197E+02 0.910E+01 -.541E+01 -.324E+02 -.942E+01 -.249E-02 0.334E-02 -.124E-02 -.223E+02 -.521E+02 0.283E+00 0.277E+02 0.197E+02 0.910E+01 -.541E+01 0.324E+02 -.942E+01 -.249E-02 -.334E-02 -.124E-02 0.223E+02 -.521E+02 -.283E+00 -.277E+02 0.197E+02 -.910E+01 0.541E+01 0.324E+02 0.942E+01 0.249E-02 -.334E-02 0.124E-02 0.187E+02 -.107E+03 0.146E+03 -.545E+02 0.100E+03 -.164E+03 0.358E+02 0.649E+01 0.173E+02 0.151E-02 -.288E-02 -.268E-02 -.187E+02 -.107E+03 -.146E+03 0.545E+02 0.100E+03 0.164E+03 -.358E+02 0.649E+01 -.173E+02 -.151E-02 -.288E-02 0.268E-02 -.187E+02 0.107E+03 -.146E+03 0.545E+02 -.100E+03 0.164E+03 -.358E+02 -.649E+01 -.173E+02 -.151E-02 0.288E-02 0.268E-02 0.187E+02 0.107E+03 0.146E+03 -.545E+02 -.100E+03 -.164E+03 0.358E+02 -.649E+01 0.173E+02 0.151E-02 0.288E-02 -.268E-02 0.235E+02 0.113E+03 0.859E+02 -.607E+02 -.102E+03 -.845E+02 0.372E+02 -.113E+02 -.140E+01 -.604E-03 -.970E-03 0.329E-02 -.235E+02 0.113E+03 -.859E+02 0.607E+02 -.102E+03 0.845E+02 -.372E+02 -.113E+02 0.140E+01 0.604E-03 -.970E-03 -.329E-02 -.235E+02 -.113E+03 -.859E+02 0.607E+02 0.102E+03 0.845E+02 -.372E+02 0.113E+02 0.140E+01 0.604E-03 0.970E-03 -.329E-02 0.235E+02 -.113E+03 0.859E+02 -.607E+02 0.102E+03 -.845E+02 0.372E+02 0.113E+02 -.140E+01 -.604E-03 0.970E-03 0.329E-02 -.187E+02 0.344E+02 -.284E+02 0.398E+02 -.123E+02 0.412E+02 -.211E+02 -.221E+02 -.128E+02 0.150E-02 -.891E-03 -.135E-02 0.187E+02 0.344E+02 0.284E+02 -.398E+02 -.123E+02 -.412E+02 0.211E+02 -.221E+02 0.128E+02 -.150E-02 -.891E-03 0.135E-02 0.187E+02 -.344E+02 0.284E+02 -.398E+02 0.123E+02 -.412E+02 0.211E+02 0.221E+02 0.128E+02 -.150E-02 0.891E-03 0.135E-02 -.187E+02 -.344E+02 -.284E+02 0.398E+02 0.123E+02 0.412E+02 -.211E+02 0.221E+02 -.128E+02 0.150E-02 0.891E-03 -.135E-02 0.332E+02 0.554E-05 -.493E+02 -.613E+02 0.183E-11 0.265E+02 0.281E+02 0.000E+00 0.228E+02 -.281E-02 -.167E-06 0.172E-01 -.332E+02 -.554E-05 0.493E+02 0.613E+02 0.523E-11 -.265E+02 -.281E+02 0.000E+00 -.228E+02 0.281E-02 0.167E-06 -.172E-01 -.725E+02 -.613E-06 -.362E+02 0.803E+02 0.640E-12 0.377E+02 -.787E+01 0.000E+00 -.145E+01 -.139E-03 -.565E-07 0.203E-04 0.725E+02 0.613E-06 0.362E+02 -.803E+02 -.110E-11 -.377E+02 0.787E+01 0.000E+00 0.145E+01 0.139E-03 0.565E-07 -.203E-04 0.317E+02 -.126E-05 -.916E+02 -.357E+02 0.139E-11 0.991E+02 0.401E+01 0.000E+00 -.745E+01 0.643E-03 0.288E-07 0.800E-04 -.317E+02 0.126E-05 0.916E+02 0.357E+02 -.207E-11 -.991E+02 -.401E+01 0.000E+00 0.745E+01 -.643E-03 -.288E-07 -.800E-04 -.529E+02 0.325E-05 -.383E+02 0.596E+02 0.291E-12 0.412E+02 -.673E+01 0.000E+00 -.283E+01 -.184E-03 -.384E-07 0.791E-03 0.529E+02 -.325E-05 0.383E+02 -.596E+02 0.120E-11 -.412E+02 0.673E+01 0.000E+00 0.283E+01 0.184E-03 0.384E-07 -.791E-03 0.483E+02 0.844E-06 -.887E+02 -.534E+02 0.910E-12 0.954E+02 0.519E+01 0.000E+00 -.664E+01 0.276E-03 0.344E-07 0.608E-03 -.483E+02 -.844E-06 0.887E+02 0.534E+02 0.850E-12 -.954E+02 -.519E+01 0.000E+00 0.664E+01 -.276E-03 -.344E-07 -.608E-03 -.363E+02 0.276E+02 -.478E+02 0.407E+02 -.296E+02 0.529E+02 -.440E+01 0.197E+01 -.509E+01 0.167E-03 0.157E-03 -.266E-03 0.363E+02 0.276E+02 0.478E+02 -.407E+02 -.296E+02 -.529E+02 0.440E+01 0.197E+01 0.509E+01 -.167E-03 0.157E-03 0.266E-03 0.363E+02 -.276E+02 0.478E+02 -.407E+02 0.296E+02 -.529E+02 0.440E+01 -.197E+01 0.509E+01 -.167E-03 -.157E-03 0.266E-03 -.363E+02 -.276E+02 -.478E+02 0.407E+02 0.296E+02 0.529E+02 -.440E+01 -.197E+01 -.509E+01 0.167E-03 -.157E-03 -.266E-03 0.399E+02 0.656E+02 0.203E+02 -.440E+02 -.717E+02 -.223E+02 0.411E+01 0.613E+01 0.195E+01 0.156E-03 0.139E-03 -.153E-03 -.399E+02 0.656E+02 -.203E+02 0.440E+02 -.717E+02 0.223E+02 -.411E+01 0.613E+01 -.195E+01 -.156E-03 0.139E-03 0.153E-03 -.399E+02 -.656E+02 -.203E+02 0.440E+02 0.717E+02 0.223E+02 -.411E+01 -.613E+01 -.195E+01 -.156E-03 -.139E-03 0.153E-03 0.399E+02 -.656E+02 0.203E+02 -.440E+02 0.717E+02 -.223E+02 0.411E+01 -.613E+01 0.195E+01 0.156E-03 -.139E-03 -.153E-03 -.620E+02 -.178E+02 0.470E+02 0.689E+02 0.174E+02 -.507E+02 -.690E+01 0.447E+00 0.375E+01 -.787E-04 -.143E-03 -.194E-03 0.620E+02 -.178E+02 -.470E+02 -.689E+02 0.174E+02 0.507E+02 0.690E+01 0.447E+00 -.375E+01 0.788E-04 -.143E-03 0.194E-03 0.620E+02 0.178E+02 -.470E+02 -.689E+02 -.174E+02 0.507E+02 0.690E+01 -.447E+00 -.375E+01 0.787E-04 0.143E-03 0.194E-03 -.620E+02 0.178E+02 0.470E+02 0.689E+02 -.174E+02 -.507E+02 -.690E+01 -.447E+00 0.375E+01 -.788E-04 0.143E-03 -.194E-03 -.211E+02 -.461E+02 -.241E+02 0.226E+02 0.497E+02 0.309E+02 -.149E+01 -.361E+01 -.681E+01 0.258E-03 -.195E-03 -.631E-03 0.211E+02 -.461E+02 0.241E+02 -.226E+02 0.497E+02 -.309E+02 0.149E+01 -.361E+01 0.681E+01 -.258E-03 -.195E-03 0.631E-03 0.211E+02 0.461E+02 0.241E+02 -.226E+02 -.497E+02 -.309E+02 0.149E+01 0.361E+01 0.681E+01 -.258E-03 0.195E-03 0.631E-03 -.211E+02 0.461E+02 -.241E+02 0.226E+02 -.497E+02 0.309E+02 -.149E+01 0.361E+01 -.681E+01 0.258E-03 0.195E-03 -.631E-03 -.477E+02 0.230E+02 0.648E+02 0.527E+02 -.225E+02 -.716E+02 -.494E+01 -.525E+00 0.673E+01 0.111E-03 -.194E-03 0.247E-03 0.477E+02 0.230E+02 -.648E+02 -.527E+02 -.225E+02 0.716E+02 0.494E+01 -.525E+00 -.673E+01 -.111E-03 -.194E-03 -.247E-03 0.477E+02 -.230E+02 -.648E+02 -.527E+02 0.225E+02 0.716E+02 0.494E+01 0.525E+00 -.673E+01 -.111E-03 0.194E-03 -.247E-03 -.477E+02 -.230E+02 0.648E+02 0.527E+02 0.225E+02 -.716E+02 -.494E+01 0.525E+00 0.673E+01 0.111E-03 0.194E-03 0.247E-03 -.373E+02 0.557E+02 -.235E+02 0.408E+02 -.604E+02 0.291E+02 -.351E+01 0.463E+01 -.571E+01 -.327E-03 0.223E-03 0.337E-03 0.373E+02 0.557E+02 0.235E+02 -.408E+02 -.604E+02 -.291E+02 0.351E+01 0.463E+01 0.571E+01 0.327E-03 0.223E-03 -.337E-03 0.373E+02 -.557E+02 0.235E+02 -.408E+02 0.604E+02 -.291E+02 0.351E+01 -.463E+01 0.571E+01 0.327E-03 -.223E-03 -.337E-03 -.373E+02 -.557E+02 -.235E+02 0.408E+02 0.604E+02 0.291E+02 -.351E+01 -.463E+01 -.571E+01 -.327E-03 -.223E-03 0.337E-03 -.269E+01 0.799E+02 -.320E+01 0.339E+01 -.876E+02 0.262E+01 -.728E+00 0.764E+01 0.565E+00 0.239E-03 0.887E-04 -.187E-04 0.269E+01 0.799E+02 0.320E+01 -.339E+01 -.876E+02 -.262E+01 0.728E+00 0.764E+01 -.565E+00 -.239E-03 0.886E-04 0.187E-04 0.269E+01 -.799E+02 0.320E+01 -.339E+01 0.876E+02 -.262E+01 0.728E+00 -.764E+01 -.565E+00 -.239E-03 -.887E-04 0.187E-04 -.269E+01 -.799E+02 -.320E+01 0.339E+01 0.876E+02 0.262E+01 -.728E+00 -.764E+01 0.565E+00 0.239E-03 -.886E-04 -.187E-04 0.451E+02 -.102E+02 0.212E+02 -.518E+02 0.119E+02 -.250E+02 0.671E+01 -.174E+01 0.381E+01 0.962E-04 0.563E-04 0.150E-03 -.451E+02 -.102E+02 -.212E+02 0.518E+02 0.119E+02 0.250E+02 -.671E+01 -.174E+01 -.381E+01 -.962E-04 0.563E-04 -.150E-03 -.451E+02 0.102E+02 -.212E+02 0.518E+02 -.119E+02 0.250E+02 -.671E+01 0.174E+01 -.381E+01 -.962E-04 -.563E-04 -.150E-03 0.451E+02 0.102E+02 0.212E+02 -.518E+02 -.119E+02 -.250E+02 0.671E+01 0.174E+01 0.381E+01 0.962E-04 -.563E-04 0.150E-03 -.593E+02 -.320E-05 0.157E+02 0.663E+02 0.509E-12 -.182E+02 -.705E+01 0.000E+00 0.243E+01 0.464E-03 -.763E-07 0.585E-03 0.593E+02 0.320E-05 -.157E+02 -.663E+02 -.469E-12 0.182E+02 0.705E+01 0.000E+00 -.243E+01 -.464E-03 0.763E-07 -.585E-03 0.134E+02 -.325E-06 -.791E+02 -.138E+02 0.397E-12 0.872E+02 0.439E+00 0.000E+00 -.810E+01 -.374E-03 -.106E-06 -.302E-03 -.134E+02 0.325E-06 0.791E+02 0.138E+02 0.134E-11 -.872E+02 -.439E+00 0.000E+00 0.810E+01 0.374E-03 0.106E-06 0.302E-03 ----------------------------------------------------------------------------------------------- -.306E-10 -.172E-09 0.225E-10 0.149E-12 0.879E-13 0.426E-13 0.222E-13 0.222E-13 0.160E-13 -.440E-10 0.849E-11 0.523E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38008 0.00000 3.90303 0.002004 0.000000 -0.008223 5.49870 0.00000 5.42482 -0.002004 0.000000 0.008223 2.97155 0.00000 8.75239 0.003155 0.000000 0.010741 15.90723 0.00000 0.57546 -0.003155 0.000000 -0.010741 22.86845 4.95223 7.82081 0.000573 0.002470 -0.004978 15.75114 4.95223 1.40367 -0.000573 0.002470 0.004978 5.88073 3.04449 1.45535 -0.000573 -0.002470 0.004978 12.99805 3.04449 7.87250 0.000573 -0.002470 -0.004978 9.43939 0.00000 4.66393 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50419 3.99836 4.68977 0.000000 0.000000 0.000000 14.37459 3.99836 4.63808 0.000000 0.000000 0.000000 19.55923 4.00519 2.21073 -0.004265 -0.006826 -0.000018 19.06036 4.00519 7.01375 0.004265 -0.006826 0.000018 9.18995 3.99153 7.06543 0.004265 0.006826 0.000018 9.68883 3.99153 2.26242 -0.004265 0.006826 -0.000018 21.19679 5.28122 4.76101 0.018616 -0.004083 -0.005627 17.42280 5.28122 4.46347 -0.018616 -0.004083 0.005627 7.55240 2.71550 4.51516 -0.018616 0.004083 0.005627 11.32638 2.71550 4.81270 0.018616 0.004083 -0.005627 16.94911 2.72859 9.22839 0.000453 -0.000476 0.000361 21.67048 2.72859 -0.00391 -0.000453 -0.000476 -0.000361 11.80007 5.26813 0.04778 -0.000453 0.000476 -0.000361 7.07871 5.26813 9.28007 0.000453 0.000476 0.000361 3.87133 0.00000 2.54146 -0.008755 0.000000 0.001021 15.00745 0.00000 6.78639 0.008755 0.000000 -0.001021 2.23386 0.00000 5.70669 0.001974 0.000000 0.004122 16.64492 0.00000 3.62116 -0.001974 0.000000 -0.004122 23.24102 6.21482 1.16467 0.002413 -0.003736 0.001532 15.37857 6.21482 8.05981 -0.002413 -0.003736 -0.001532 5.50816 1.78190 8.11150 -0.002413 0.003736 -0.001532 13.37062 1.78190 1.21636 0.002413 0.003736 0.001532 20.33875 3.85467 8.57754 -0.001988 0.001947 -0.003732 18.28084 3.85467 0.64694 0.001988 0.001947 0.003732 8.41043 4.14205 0.69862 0.001988 -0.001947 0.003732 10.46835 4.14205 8.62923 -0.001988 -0.001947 -0.003732 20.78724 4.15486 3.89048 -0.011057 0.015298 0.010805 17.83235 4.15486 5.33400 0.011057 0.015298 -0.010805 7.96195 3.84186 5.38569 0.011057 -0.015298 -0.010805 10.91683 3.84186 3.94217 -0.011057 -0.015298 0.010805 20.61577 5.12008 6.10650 0.003496 0.004808 -0.016396 18.00381 5.12008 3.11798 -0.003496 0.004808 0.016396 8.13341 2.87664 3.16966 -0.003496 -0.004808 0.016396 10.74537 2.87664 6.15819 0.003496 -0.004808 -0.016396 20.75614 6.58112 4.14624 -0.015836 -0.022441 0.005835 17.86345 6.58112 5.07824 0.015836 -0.022441 -0.005835 7.99304 1.41560 5.12992 0.015836 0.022441 -0.005835 10.88574 1.41560 4.19793 -0.015836 0.022441 0.005835 20.29205 1.43855 8.84426 0.001543 -0.004005 0.006287 18.32753 1.43855 0.38022 -0.001543 -0.004005 -0.006287 8.45713 6.55816 0.43190 -0.001543 0.004005 -0.006287 10.42165 6.55816 8.89595 0.001543 0.004005 0.006287 21.13758 2.91835 1.37856 0.005552 0.001040 0.008325 17.48201 2.91835 7.84592 -0.005552 0.001040 -0.008325 7.61160 5.07837 7.89761 -0.005552 -0.001040 -0.008325 11.26718 5.07837 1.43025 0.005552 -0.001040 0.008325 22.68294 5.35318 4.86332 0.016668 -0.006812 0.010464 15.93665 5.35318 4.36116 -0.016668 -0.006812 -0.010464 6.06625 2.64354 4.41285 -0.016668 0.006812 -0.010464 12.81253 2.64354 4.91500 0.016668 0.006812 0.010464 3.39985 2.68160 0.11494 0.003001 -0.003846 0.002597 15.47893 2.68160 9.21291 -0.003001 -0.003846 -0.002597 25.34933 5.31512 9.16122 -0.003001 0.003846 -0.002597 13.27026 5.31512 0.06325 0.003001 0.003846 0.002597 0.70615 0.00000 1.95696 0.004208 0.000000 -0.005716 18.17263 0.00000 7.37090 -0.004208 0.000000 0.005716 9.97619 0.00000 6.62239 -0.008571 0.000000 -0.012249 8.90259 0.00000 2.70546 0.008571 0.000000 0.012249 3.60364 2.75012 6.07893 0.003606 0.000656 0.000093 15.27514 2.75012 3.24892 -0.003606 0.000656 -0.000093 25.14554 5.24660 3.19723 -0.003606 -0.000656 -0.000093 13.47404 5.24660 6.02724 0.003606 -0.000656 0.000093 20.26418 5.81671 1.51720 -0.003112 0.007388 -0.009192 18.35541 5.81671 7.70728 0.003112 0.007388 0.009192 8.48500 2.18001 7.75896 0.003112 -0.007388 0.009192 10.39378 2.18001 1.56889 -0.003112 -0.007388 -0.009192 19.74455 2.24954 6.13607 0.000646 0.001014 -0.005834 18.87504 2.24954 3.08841 -0.000646 0.001014 0.005834 9.00464 5.74718 3.14010 -0.000646 -0.001014 0.005834 9.87414 5.74718 6.18776 0.000646 -0.001014 -0.005834 3.59262 2.98177 3.17120 0.001559 0.000340 -0.000757 15.28616 2.98177 6.15665 -0.001559 0.000340 0.000757 25.15657 5.01495 6.10496 -0.001559 -0.000340 0.000757 13.46302 5.01495 3.11951 0.001559 -0.000340 -0.000757 12.23748 0.00000 7.90206 -0.005770 0.000000 -0.013006 6.64130 0.00000 1.42579 0.005770 0.000000 0.013006 1.67028 0.00000 2.15161 0.001128 0.000000 0.000371 17.20850 0.00000 7.17624 -0.001128 0.000000 -0.000371 0.25639 0.00000 2.81815 -0.008082 0.000000 0.005016 18.62239 0.00000 6.50970 0.008082 0.000000 -0.005016 10.89223 0.00000 7.02385 -0.000715 0.000000 -0.006183 7.98655 0.00000 2.30400 0.000715 0.000000 0.006183 9.38120 0.00000 7.39064 0.000745 0.000000 0.002830 9.49758 0.00000 1.93721 -0.000745 0.000000 -0.002830 4.23088 2.44494 6.80486 0.001232 -0.000875 -0.002293 14.64790 2.44494 2.52299 -0.001232 -0.000875 0.002293 24.51831 5.55178 2.47130 -0.001232 0.000875 0.002293 14.10128 5.55178 6.75318 0.001232 0.000875 -0.002293 3.08252 1.94201 5.83418 -0.002135 -0.002762 0.003857 15.79626 1.94201 3.49368 0.002135 -0.002762 -0.003857 25.66666 6.05471 3.44199 0.002135 0.002762 -0.003857 12.95293 6.05471 5.78249 -0.002135 0.002762 0.003857 21.14231 5.76376 1.06729 0.002084 0.003966 0.009524 17.47727 5.76376 8.15719 -0.002084 0.003966 -0.009524 7.60687 2.23296 8.20887 -0.002084 -0.003966 -0.009524 11.27191 2.23296 1.11898 0.002084 -0.003966 0.009524 20.47327 6.26745 2.37201 0.001798 -0.003881 -0.000182 18.14631 6.26745 6.85247 -0.001798 -0.003881 0.000182 8.27591 1.72927 6.90416 -0.001798 0.003881 0.000182 10.60287 1.72927 2.42369 0.001798 0.003881 -0.000182 20.34039 2.30339 5.36490 0.002682 0.014262 -0.008014 18.27920 2.30339 3.85958 -0.002682 0.014262 0.008014 8.40879 5.69333 3.91127 -0.002682 -0.014262 0.008014 10.46999 5.69333 5.41658 0.002682 -0.014262 -0.008014 20.18956 1.69091 6.81061 0.004774 0.004786 -0.011841 18.43003 1.69091 2.41387 -0.004774 0.004786 0.011841 8.55962 6.30581 2.46555 -0.004774 -0.004786 0.011841 10.31916 6.30581 6.86230 0.004774 -0.004786 -0.011841 3.67846 1.99870 3.09249 -0.001170 -0.000448 0.000127 15.20032 1.99870 6.23536 0.001170 -0.000448 -0.000127 25.07072 5.99802 6.18367 0.001170 0.000448 -0.000127 13.54887 5.99802 3.04080 -0.001170 0.000448 0.000127 22.49291 3.18696 2.58962 0.000254 0.003030 -0.001170 16.12668 3.18696 6.63486 -0.000254 0.003030 0.001170 6.25627 4.80976 6.68655 -0.000254 -0.003030 0.001170 12.62251 4.80976 2.64131 0.000254 -0.003030 -0.001170 13.18558 0.00000 7.60678 0.013245 0.000000 -0.012187 5.69320 0.00000 1.72107 -0.013245 0.000000 0.012187 12.21131 0.00000 8.88339 0.005737 0.000000 0.005410 6.66747 0.00000 0.44446 -0.005737 0.000000 -0.005410 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2169075869 eV energy without entropy= -689.2169075869 energy(sigma->0) = -689.21690759 d Force = 0.3579853E-03[ 0.264E-03, 0.452E-03] d Energy = 0.3665564E-03-0.857E-05 d Force = 0.2794087E-01[ 0.274E-01, 0.285E-01] d Ewald =-0.5413131E+00 0.569E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000367 1 .order -0.000364 -0.000464 -0.000263 (g-gl).g = 0.134E-02 g.g = 0.188E-02 gl.gl = 0.301E-02 g(Force) = 0.184E-02 g(Stress)= 0.387E-04 ortho = 0.214E-03 gamma = 0.44660 trial = 0.23497 opt step = 0.54334 (harmonic = 0.54334) maximal distance =0.00163310 next E = -689.217078 (d E = -0.00054) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1719027E-02 (-0.4951445E-02) number of electron 559.9999942 magnetization augmentation part 35.1123934 magnetization free energy = -0.676511101002E+03 energy without entropy= -0.676511101002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.7249392E-04 (-0.1282167E-03) number of electron 559.9999942 magnetization augmentation part 35.1091157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0650 1.0650 free energy = -0.676511173495E+03 energy without entropy= -0.676511173495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1347024E-04 (-0.5107632E-05) number of electron 559.9999942 magnetization augmentation part 35.1084569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5401 1.0557 2.0244 free energy = -0.676511160025E+03 energy without entropy= -0.676511160025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2147674E-05 (-0.1946510E-05) number of electron 559.9999942 magnetization augmentation part 35.1084569 magnetization free energy = -0.676511157878E+03 energy without entropy= -0.676511157878E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2667 2 -35.2667 3 -34.9031 4 -34.9031 5 -34.8137 6 -34.8137 7 -34.8137 8 -34.8137 9 -38.9019 10 -38.9463 11 -38.8451 12 -38.8451 13 -38.8285 14 -38.8285 15 -38.8285 16 -38.8285 17 -95.0190 18 -95.0190 19 -95.0190 20 -95.0190 21 -94.6910 22 -94.6910 23 -94.6910 24 -94.6910 25 -93.7598 26 -93.7598 27 -93.2167 28 -93.2167 29 -93.0917 30 -93.0917 31 -93.0917 32 -93.0917 33 -74.2740 34 -74.2740 35 -74.2740 36 -74.2740 37 -74.5443 38 -74.5443 39 -74.5443 40 -74.5443 41 -74.4956 42 -74.4956 43 -74.4956 44 -74.4956 45 -74.7002 46 -74.7002 47 -74.7002 48 -74.7002 49 -74.4070 50 -74.4070 51 -74.4070 52 -74.4070 53 -74.3612 54 -74.3612 55 -74.3612 56 -74.3612 57 -74.6010 58 -74.6010 59 -74.6010 60 -74.6010 61 -74.0253 62 -74.0253 63 -74.0253 64 -74.0253 65 -75.0231 66 -75.0231 67 -74.6770 68 -74.6770 69 -74.9379 70 -74.9379 71 -74.9379 72 -74.9379 73 -74.6977 74 -74.6977 75 -74.6977 76 -74.6977 77 -75.2568 78 -75.2568 79 -75.2568 80 -75.2568 81 -74.9416 82 -74.9416 83 -74.9416 84 -74.9416 85 -74.9243 86 -74.9243 87 -38.5181 88 -38.5181 89 -38.9343 90 -38.9343 91 -37.8144 92 -37.8144 93 -38.7604 94 -38.7604 95 -38.0634 96 -38.0635 97 -38.0634 98 -38.0635 99 -38.4071 100 -38.4072 101 -38.4071 102 -38.4072 103 -38.1016 104 -38.1017 105 -38.1016 106 -38.1017 107 -38.3101 108 -38.3101 109 -38.3101 110 -38.3101 111 -38.9407 112 -38.9407 113 -38.9407 114 -38.9407 115 -38.7623 116 -38.7623 117 -38.7623 118 -38.7623 119 -38.4303 120 -38.4303 121 -38.4303 122 -38.4303 123 -38.2421 124 -38.2420 125 -38.2421 126 -38.2420 127 -38.4215 128 -38.4215 129 -38.5581 130 -38.5581 E-fermi : -0.0477 XC(G=0): -8.6673 alpha+bet : -7.9161 Fermi energy: -0.0477344943 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9911 2.00000 2 -27.9911 2.00000 3 -27.6463 2.00000 4 -27.6462 2.00000 5 -27.5514 2.00000 6 -27.5514 2.00000 7 -27.5450 2.00000 8 -27.5449 2.00000 9 -23.4746 2.00000 10 -23.4650 2.00000 11 -23.4057 2.00000 12 -23.4024 2.00000 13 -23.1163 2.00000 14 -23.1108 2.00000 15 -23.0563 2.00000 16 -23.0515 2.00000 17 -20.0103 2.00000 18 -19.9779 2.00000 19 -19.9436 2.00000 20 -19.9060 2.00000 21 -19.7785 2.00000 22 -19.7563 2.00000 23 -19.7329 2.00000 24 -19.7314 2.00000 25 -19.6864 2.00000 26 -19.6602 2.00000 27 -19.6314 2.00000 28 -19.6293 2.00000 29 -19.5564 2.00000 30 -19.5486 2.00000 31 -19.5404 2.00000 32 -19.5353 2.00000 33 -19.5296 2.00000 34 -19.4996 2.00000 35 -19.4941 2.00000 36 -19.4841 2.00000 37 -19.3107 2.00000 38 -19.2796 2.00000 39 -19.2315 2.00000 40 -19.2311 2.00000 41 -19.2165 2.00000 42 -19.2065 2.00000 43 -19.1856 2.00000 44 -19.1855 2.00000 45 -19.1787 2.00000 46 -19.1723 2.00000 47 -19.1182 2.00000 48 -19.1057 2.00000 49 -19.0874 2.00000 50 -19.0529 2.00000 51 -18.9624 2.00000 52 -18.9265 2.00000 53 -18.9218 2.00000 54 -18.9171 2.00000 55 -18.8779 2.00000 56 -18.8622 2.00000 57 -18.8610 2.00000 58 -18.8586 2.00000 59 -18.8179 2.00000 60 -18.7985 2.00000 61 -18.7619 2.00000 62 -18.7392 2.00000 63 -13.4358 2.00000 64 -13.4343 2.00000 65 -12.8732 2.00000 66 -12.8676 2.00000 67 -12.8082 2.00000 68 -12.8052 2.00000 69 -12.7298 2.00000 70 -12.7273 2.00000 71 -11.5042 2.00000 72 -11.5041 2.00000 73 -11.4974 2.00000 74 -11.4951 2.00000 75 -11.4652 2.00000 76 -11.4652 2.00000 77 -11.1844 2.00000 78 -11.1795 2.00000 79 -11.1604 2.00000 80 -11.1549 2.00000 81 -11.1537 2.00000 82 -11.1496 2.00000 83 -11.1303 2.00000 84 -11.1263 2.00000 85 -11.1008 2.00000 86 -11.0970 2.00000 87 -11.0714 2.00000 88 -11.0674 2.00000 89 -11.0483 2.00000 90 -11.0439 2.00000 91 -11.0418 2.00000 92 -11.0416 2.00000 93 -11.0319 2.00000 94 -11.0298 2.00000 95 -9.4868 2.00000 96 -9.3094 2.00000 97 -9.2808 2.00000 98 -9.1040 2.00000 99 -9.0658 2.00000 100 -8.8246 2.00000 101 -8.8177 2.00000 102 -8.6693 2.00000 103 -8.0794 2.00000 104 -7.9241 2.00000 105 -7.8532 2.00000 106 -7.7037 2.00000 107 -7.6967 2.00000 108 -7.6717 2.00000 109 -7.6460 2.00000 110 -7.6117 2.00000 111 -7.5924 2.00000 112 -7.5172 2.00000 113 -7.4838 2.00000 114 -7.4568 2.00000 115 -7.4379 2.00000 116 -7.4266 2.00000 117 -7.4041 2.00000 118 -7.3424 2.00000 119 -7.3296 2.00000 120 -7.3004 2.00000 121 -7.2572 2.00000 122 -7.1844 2.00000 123 -7.1762 2.00000 124 -7.0650 2.00000 125 -7.0288 2.00000 126 -6.9703 2.00000 127 -6.9640 2.00000 128 -6.8580 2.00000 129 -6.7913 2.00000 130 -6.7457 2.00000 131 -6.6528 2.00000 132 -6.6503 2.00000 133 -6.6379 2.00000 134 -6.5960 2.00000 135 -6.5683 2.00000 136 -6.5251 2.00000 137 -6.3778 2.00000 138 -6.3725 2.00000 139 -6.3409 2.00000 140 -6.2431 2.00000 141 -6.2187 2.00000 142 -6.2019 2.00000 143 -6.0963 2.00000 144 -6.0865 2.00000 145 -5.9418 2.00000 146 -5.9414 2.00000 147 -5.7516 2.00000 148 -5.7091 2.00000 149 -5.3529 2.00000 150 -5.3158 2.00000 151 -5.1764 2.00000 152 -5.1523 2.00000 153 -4.9455 2.00000 154 -4.8642 2.00000 155 -4.8608 2.00000 156 -4.8556 2.00000 157 -4.7797 2.00000 158 -4.6865 2.00000 159 -4.6281 2.00000 160 -4.5917 2.00000 161 -4.5823 2.00000 162 -4.5271 2.00000 163 -4.4463 2.00000 164 -4.4282 2.00000 165 -4.3367 2.00000 166 -4.3024 2.00000 167 -4.1410 2.00000 168 -4.1269 2.00000 169 -3.8249 2.00000 170 -3.7516 2.00000 171 -3.7386 2.00000 172 -3.7065 2.00000 173 -3.6526 2.00000 174 -3.6110 2.00000 175 -3.5390 2.00000 176 -3.5013 2.00000 177 -3.4763 2.00000 178 -3.4531 2.00000 179 -3.4251 2.00000 180 -3.3626 2.00000 181 -3.2786 2.00000 182 -3.2685 2.00000 183 -3.2477 2.00000 184 -3.2342 2.00000 185 -3.2118 2.00000 186 -3.1905 2.00000 187 -3.1880 2.00000 188 -3.1469 2.00000 189 -3.1355 2.00000 190 -3.1033 2.00000 191 -3.0721 2.00000 192 -2.9985 2.00000 193 -2.9839 2.00000 194 -2.9770 2.00000 195 -2.9135 2.00000 196 -2.8662 2.00000 197 -2.8348 2.00000 198 -2.8324 2.00000 199 -2.8232 2.00000 200 -2.7577 2.00000 201 -2.7472 2.00000 202 -2.6895 2.00000 203 -2.5842 2.00000 204 -2.5727 2.00000 205 -2.5596 2.00000 206 -2.5294 2.00000 207 -2.5250 2.00000 208 -2.5033 2.00000 209 -2.4055 2.00000 210 -2.3851 2.00000 211 -2.3274 2.00000 212 -2.2909 2.00000 213 -2.2738 2.00000 214 -2.2455 2.00000 215 -2.2301 2.00000 216 -2.2228 2.00000 217 -2.1584 2.00000 218 -2.1270 2.00000 219 -2.0817 2.00000 220 -2.0131 2.00000 221 -1.9648 2.00000 222 -1.9542 2.00000 223 -1.9074 2.00000 224 -1.7758 2.00000 225 -1.7757 2.00000 226 -1.7534 2.00000 227 -1.7416 2.00000 228 -1.7039 2.00000 229 -1.5925 2.00000 230 -1.5810 2.00000 231 -1.5539 2.00000 232 -1.5419 2.00000 233 -1.5086 2.00000 234 -1.4955 2.00000 235 -1.4101 2.00000 236 -1.3890 2.00000 237 -1.3344 2.00000 238 -1.2789 2.00000 239 -1.2610 2.00000 240 -1.2361 2.00000 241 -1.2164 2.00000 242 -1.1975 2.00000 243 -1.1966 2.00000 244 -1.1899 2.00000 245 -1.1456 2.00000 246 -1.0994 2.00000 247 -1.0925 2.00000 248 -1.0664 2.00000 249 -1.0616 2.00000 250 -1.0499 2.00000 251 -1.0434 2.00000 252 -0.9763 2.00000 253 -0.9741 2.00000 254 -0.9606 2.00000 255 -0.9515 2.00000 256 -0.9222 2.00000 257 -0.9122 2.00000 258 -0.8863 2.00000 259 -0.8821 2.00000 260 -0.8700 2.00000 261 -0.8551 2.00000 262 -0.8531 2.00000 263 -0.8377 2.00000 264 -0.8262 2.00000 265 -0.8145 2.00000 266 -0.8118 2.00000 267 -0.7455 2.00000 268 -0.7365 2.00000 269 -0.7125 2.00000 270 -0.7113 2.00000 271 -0.6674 2.00000 272 -0.6520 2.00000 273 -0.6482 2.00000 274 -0.6452 2.00000 275 -0.5739 2.00000 276 -0.5561 2.00000 277 -0.5439 2.00000 278 -0.5425 2.00000 279 -0.3625 2.00000 280 -0.3487 2.00000 281 4.6518 0.00000 282 5.7811 0.00000 283 6.0029 0.00000 284 6.2860 0.00000 285 6.4053 0.00000 286 6.5915 0.00000 287 6.6281 0.00000 288 6.7196 0.00000 289 6.8722 0.00000 290 6.9273 0.00000 291 7.0729 0.00000 292 7.1372 0.00000 293 7.1408 0.00000 294 7.2173 0.00000 295 7.3135 0.00000 296 7.3237 0.00000 297 7.3701 0.00000 298 7.4196 0.00000 299 7.6063 0.00000 300 7.6555 0.00000 301 7.6676 0.00000 302 7.6956 0.00000 303 7.7759 0.00000 304 7.7761 0.00000 305 7.7787 0.00000 306 7.8105 0.00000 307 7.8260 0.00000 308 7.9075 0.00000 309 7.9339 0.00000 310 7.9951 0.00000 311 8.0088 0.00000 312 8.0242 0.00000 313 8.0375 0.00000 314 8.0894 0.00000 315 8.1346 0.00000 316 8.1503 0.00000 317 8.1533 0.00000 318 8.1741 0.00000 319 8.2078 0.00000 320 8.2671 0.00000 321 8.2695 0.00000 322 8.2759 0.00000 323 8.3338 0.00000 324 8.4258 0.00000 325 8.4264 0.00000 326 8.4364 0.00000 327 8.4745 0.00000 328 8.4965 0.00000 329 8.5242 0.00000 330 8.6080 0.00000 331 8.6617 0.00000 332 8.6712 0.00000 333 8.6799 0.00000 334 8.6964 0.00000 335 8.7361 0.00000 336 8.7640 0.00000 337 8.7945 0.00000 338 8.7963 0.00000 339 8.9228 0.00000 340 8.9276 0.00000 341 8.9308 0.00000 342 8.9557 0.00000 343 8.9892 0.00000 344 9.0059 0.00000 345 9.0371 0.00000 346 9.0439 0.00000 347 9.1180 0.00000 348 9.1569 0.00000 349 9.1776 0.00000 350 9.2060 0.00000 351 9.2250 0.00000 352 9.2553 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9911 2.00000 2 -27.9911 2.00000 3 -27.6462 2.00000 4 -27.6462 2.00000 5 -27.5514 2.00000 6 -27.5514 2.00000 7 -27.5450 2.00000 8 -27.5450 2.00000 9 -23.4738 2.00000 10 -23.4659 2.00000 11 -23.4065 2.00000 12 -23.4016 2.00000 13 -23.1168 2.00000 14 -23.1102 2.00000 15 -23.0557 2.00000 16 -23.0521 2.00000 17 -20.0101 2.00000 18 -19.9783 2.00000 19 -19.9432 2.00000 20 -19.9068 2.00000 21 -19.7759 2.00000 22 -19.7555 2.00000 23 -19.7348 2.00000 24 -19.7323 2.00000 25 -19.6866 2.00000 26 -19.6587 2.00000 27 -19.6320 2.00000 28 -19.6314 2.00000 29 -19.5549 2.00000 30 -19.5505 2.00000 31 -19.5444 2.00000 32 -19.5324 2.00000 33 -19.5269 2.00000 34 -19.5017 2.00000 35 -19.4886 2.00000 36 -19.4874 2.00000 37 -19.3079 2.00000 38 -19.2820 2.00000 39 -19.2360 2.00000 40 -19.2264 2.00000 41 -19.2189 2.00000 42 -19.2080 2.00000 43 -19.1896 2.00000 44 -19.1830 2.00000 45 -19.1768 2.00000 46 -19.1711 2.00000 47 -19.1127 2.00000 48 -19.1110 2.00000 49 -19.0807 2.00000 50 -19.0584 2.00000 51 -18.9619 2.00000 52 -18.9266 2.00000 53 -18.9226 2.00000 54 -18.9173 2.00000 55 -18.8784 2.00000 56 -18.8613 2.00000 57 -18.8604 2.00000 58 -18.8588 2.00000 59 -18.8179 2.00000 60 -18.7985 2.00000 61 -18.7620 2.00000 62 -18.7393 2.00000 63 -13.4351 2.00000 64 -13.4350 2.00000 65 -12.8708 2.00000 66 -12.8701 2.00000 67 -12.8070 2.00000 68 -12.8064 2.00000 69 -12.7286 2.00000 70 -12.7281 2.00000 71 -11.5044 2.00000 72 -11.5040 2.00000 73 -11.4967 2.00000 74 -11.4958 2.00000 75 -11.4653 2.00000 76 -11.4651 2.00000 77 -11.1823 2.00000 78 -11.1821 2.00000 79 -11.1603 2.00000 80 -11.1601 2.00000 81 -11.1483 2.00000 82 -11.1482 2.00000 83 -11.1296 2.00000 84 -11.1293 2.00000 85 -11.0985 2.00000 86 -11.0985 2.00000 87 -11.0693 2.00000 88 -11.0693 2.00000 89 -11.0466 2.00000 90 -11.0461 2.00000 91 -11.0420 2.00000 92 -11.0418 2.00000 93 -11.0307 2.00000 94 -11.0307 2.00000 95 -9.4777 2.00000 96 -9.3317 2.00000 97 -9.2673 2.00000 98 -9.1349 2.00000 99 -9.0099 2.00000 100 -8.8768 2.00000 101 -8.7889 2.00000 102 -8.6732 2.00000 103 -8.0662 2.00000 104 -7.9490 2.00000 105 -7.8551 2.00000 106 -7.6958 2.00000 107 -7.6904 2.00000 108 -7.6693 2.00000 109 -7.6379 2.00000 110 -7.6318 2.00000 111 -7.5600 2.00000 112 -7.5496 2.00000 113 -7.4760 2.00000 114 -7.4397 2.00000 115 -7.4274 2.00000 116 -7.4236 2.00000 117 -7.3827 2.00000 118 -7.3756 2.00000 119 -7.3197 2.00000 120 -7.3095 2.00000 121 -7.2455 2.00000 122 -7.1918 2.00000 123 -7.1568 2.00000 124 -7.0866 2.00000 125 -7.0178 2.00000 126 -6.9964 2.00000 127 -6.9721 2.00000 128 -6.9302 2.00000 129 -6.7428 2.00000 130 -6.7184 2.00000 131 -6.6827 2.00000 132 -6.6482 2.00000 133 -6.6123 2.00000 134 -6.5751 2.00000 135 -6.5593 2.00000 136 -6.5236 2.00000 137 -6.4237 2.00000 138 -6.3511 2.00000 139 -6.3452 2.00000 140 -6.2375 2.00000 141 -6.2289 2.00000 142 -6.2023 2.00000 143 -6.0912 2.00000 144 -6.0888 2.00000 145 -5.9494 2.00000 146 -5.9319 2.00000 147 -5.7421 2.00000 148 -5.7186 2.00000 149 -5.3423 2.00000 150 -5.3229 2.00000 151 -5.1985 2.00000 152 -5.1482 2.00000 153 -4.9153 2.00000 154 -4.8996 2.00000 155 -4.8546 2.00000 156 -4.7991 2.00000 157 -4.7707 2.00000 158 -4.7319 2.00000 159 -4.6085 2.00000 160 -4.5907 2.00000 161 -4.5701 2.00000 162 -4.5511 2.00000 163 -4.4415 2.00000 164 -4.4314 2.00000 165 -4.3296 2.00000 166 -4.3273 2.00000 167 -4.1497 2.00000 168 -4.1220 2.00000 169 -3.8352 2.00000 170 -3.7664 2.00000 171 -3.7182 2.00000 172 -3.7031 2.00000 173 -3.6443 2.00000 174 -3.6150 2.00000 175 -3.5605 2.00000 176 -3.5192 2.00000 177 -3.4679 2.00000 178 -3.4584 2.00000 179 -3.4123 2.00000 180 -3.3836 2.00000 181 -3.2736 2.00000 182 -3.2541 2.00000 183 -3.2359 2.00000 184 -3.2277 2.00000 185 -3.1943 2.00000 186 -3.1803 2.00000 187 -3.1741 2.00000 188 -3.1724 2.00000 189 -3.1358 2.00000 190 -3.1042 2.00000 191 -3.0749 2.00000 192 -2.9933 2.00000 193 -2.9864 2.00000 194 -2.9570 2.00000 195 -2.9272 2.00000 196 -2.8933 2.00000 197 -2.8754 2.00000 198 -2.8285 2.00000 199 -2.7994 2.00000 200 -2.7389 2.00000 201 -2.7153 2.00000 202 -2.7044 2.00000 203 -2.5764 2.00000 204 -2.5648 2.00000 205 -2.5509 2.00000 206 -2.5366 2.00000 207 -2.5250 2.00000 208 -2.5090 2.00000 209 -2.4168 2.00000 210 -2.3807 2.00000 211 -2.3123 2.00000 212 -2.3101 2.00000 213 -2.2592 2.00000 214 -2.2515 2.00000 215 -2.2184 2.00000 216 -2.2103 2.00000 217 -2.1663 2.00000 218 -2.1317 2.00000 219 -2.1181 2.00000 220 -1.9988 2.00000 221 -1.9752 2.00000 222 -1.9476 2.00000 223 -1.8963 2.00000 224 -1.7855 2.00000 225 -1.7823 2.00000 226 -1.7516 2.00000 227 -1.7311 2.00000 228 -1.7204 2.00000 229 -1.5879 2.00000 230 -1.5854 2.00000 231 -1.5403 2.00000 232 -1.5362 2.00000 233 -1.5184 2.00000 234 -1.4649 2.00000 235 -1.4109 2.00000 236 -1.4025 2.00000 237 -1.3346 2.00000 238 -1.2777 2.00000 239 -1.2745 2.00000 240 -1.2271 2.00000 241 -1.2250 2.00000 242 -1.1985 2.00000 243 -1.1902 2.00000 244 -1.1726 2.00000 245 -1.1392 2.00000 246 -1.1175 2.00000 247 -1.1016 2.00000 248 -1.0899 2.00000 249 -1.0559 2.00000 250 -1.0279 2.00000 251 -1.0220 2.00000 252 -1.0127 2.00000 253 -0.9859 2.00000 254 -0.9653 2.00000 255 -0.9368 2.00000 256 -0.9270 2.00000 257 -0.9244 2.00000 258 -0.8967 2.00000 259 -0.8917 2.00000 260 -0.8664 2.00000 261 -0.8623 2.00000 262 -0.8262 2.00000 263 -0.8213 2.00000 264 -0.8033 2.00000 265 -0.7950 2.00000 266 -0.7810 2.00000 267 -0.7736 2.00000 268 -0.7460 2.00000 269 -0.7237 2.00000 270 -0.7226 2.00000 271 -0.6849 2.00000 272 -0.6575 2.00000 273 -0.6555 2.00000 274 -0.6364 2.00000 275 -0.5776 2.00000 276 -0.5663 2.00000 277 -0.5630 2.00000 278 -0.4886 2.00000 279 -0.3711 2.00000 280 -0.3600 2.00000 281 4.9991 0.00000 282 5.1796 0.00000 283 6.1020 0.00000 284 6.1876 0.00000 285 6.4182 0.00000 286 6.6048 0.00000 287 6.6458 0.00000 288 6.7808 0.00000 289 6.9232 0.00000 290 7.0329 0.00000 291 7.1072 0.00000 292 7.2001 0.00000 293 7.2792 0.00000 294 7.2963 0.00000 295 7.3129 0.00000 296 7.3631 0.00000 297 7.3861 0.00000 298 7.4963 0.00000 299 7.5587 0.00000 300 7.5612 0.00000 301 7.6300 0.00000 302 7.6300 0.00000 303 7.7150 0.00000 304 7.7679 0.00000 305 7.7758 0.00000 306 7.7988 0.00000 307 7.8791 0.00000 308 7.9114 0.00000 309 7.9118 0.00000 310 7.9566 0.00000 311 7.9576 0.00000 312 8.0021 0.00000 313 8.0389 0.00000 314 8.0485 0.00000 315 8.0816 0.00000 316 8.0966 0.00000 317 8.1428 0.00000 318 8.1995 0.00000 319 8.2123 0.00000 320 8.2468 0.00000 321 8.3081 0.00000 322 8.3176 0.00000 323 8.3549 0.00000 324 8.3948 0.00000 325 8.4393 0.00000 326 8.4602 0.00000 327 8.4863 0.00000 328 8.4902 0.00000 329 8.5243 0.00000 330 8.5389 0.00000 331 8.5755 0.00000 332 8.6406 0.00000 333 8.6482 0.00000 334 8.7130 0.00000 335 8.7249 0.00000 336 8.7939 0.00000 337 8.7996 0.00000 338 8.8455 0.00000 339 8.8626 0.00000 340 8.9371 0.00000 341 8.9466 0.00000 342 8.9836 0.00000 343 8.9849 0.00000 344 9.0141 0.00000 345 9.0216 0.00000 346 9.0368 0.00000 347 9.1340 0.00000 348 9.1793 0.00000 349 9.1932 0.00000 350 9.2040 0.00000 351 9.2174 0.00000 352 9.2505 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9911 2.00000 2 -27.9911 2.00000 3 -27.6463 2.00000 4 -27.6462 2.00000 5 -27.5514 2.00000 6 -27.5514 2.00000 7 -27.5451 2.00000 8 -27.5449 2.00000 9 -23.4730 2.00000 10 -23.4666 2.00000 11 -23.4074 2.00000 12 -23.4008 2.00000 13 -23.1174 2.00000 14 -23.1097 2.00000 15 -23.0552 2.00000 16 -23.0527 2.00000 17 -20.0107 2.00000 18 -19.9776 2.00000 19 -19.9434 2.00000 20 -19.9065 2.00000 21 -19.7735 2.00000 22 -19.7557 2.00000 23 -19.7362 2.00000 24 -19.7336 2.00000 25 -19.6870 2.00000 26 -19.6572 2.00000 27 -19.6340 2.00000 28 -19.6319 2.00000 29 -19.5518 2.00000 30 -19.5516 2.00000 31 -19.5497 2.00000 32 -19.5299 2.00000 33 -19.5239 2.00000 34 -19.5042 2.00000 35 -19.4887 2.00000 36 -19.4864 2.00000 37 -19.3040 2.00000 38 -19.2844 2.00000 39 -19.2417 2.00000 40 -19.2223 2.00000 41 -19.2210 2.00000 42 -19.2092 2.00000 43 -19.1921 2.00000 44 -19.1791 2.00000 45 -19.1761 2.00000 46 -19.1718 2.00000 47 -19.1153 2.00000 48 -19.1044 2.00000 49 -19.0764 2.00000 50 -19.0651 2.00000 51 -18.9623 2.00000 52 -18.9258 2.00000 53 -18.9229 2.00000 54 -18.9181 2.00000 55 -18.8790 2.00000 56 -18.8606 2.00000 57 -18.8597 2.00000 58 -18.8592 2.00000 59 -18.8178 2.00000 60 -18.7985 2.00000 61 -18.7622 2.00000 62 -18.7393 2.00000 63 -13.4358 2.00000 64 -13.4343 2.00000 65 -12.8729 2.00000 66 -12.8681 2.00000 67 -12.8075 2.00000 68 -12.8055 2.00000 69 -12.7301 2.00000 70 -12.7267 2.00000 71 -11.5048 2.00000 72 -11.5038 2.00000 73 -11.4965 2.00000 74 -11.4959 2.00000 75 -11.4653 2.00000 76 -11.4651 2.00000 77 -11.1842 2.00000 78 -11.1797 2.00000 79 -11.1600 2.00000 80 -11.1558 2.00000 81 -11.1544 2.00000 82 -11.1491 2.00000 83 -11.1311 2.00000 84 -11.1257 2.00000 85 -11.1004 2.00000 86 -11.0980 2.00000 87 -11.0716 2.00000 88 -11.0670 2.00000 89 -11.0488 2.00000 90 -11.0433 2.00000 91 -11.0426 2.00000 92 -11.0411 2.00000 93 -11.0319 2.00000 94 -11.0299 2.00000 95 -9.4866 2.00000 96 -9.3033 2.00000 97 -9.2715 2.00000 98 -9.1201 2.00000 99 -9.0383 2.00000 100 -8.8627 2.00000 101 -8.8528 2.00000 102 -8.6183 2.00000 103 -8.0711 2.00000 104 -7.9379 2.00000 105 -7.8605 2.00000 106 -7.7218 2.00000 107 -7.6916 2.00000 108 -7.6664 2.00000 109 -7.6394 2.00000 110 -7.6138 2.00000 111 -7.6113 2.00000 112 -7.4841 2.00000 113 -7.4594 2.00000 114 -7.4540 2.00000 115 -7.4351 2.00000 116 -7.4195 2.00000 117 -7.3929 2.00000 118 -7.3522 2.00000 119 -7.3145 2.00000 120 -7.2978 2.00000 121 -7.2442 2.00000 122 -7.2232 2.00000 123 -7.1968 2.00000 124 -7.0877 2.00000 125 -7.0212 2.00000 126 -6.9730 2.00000 127 -6.9585 2.00000 128 -6.8879 2.00000 129 -6.8203 2.00000 130 -6.7529 2.00000 131 -6.6410 2.00000 132 -6.6315 2.00000 133 -6.6117 2.00000 134 -6.5663 2.00000 135 -6.5407 2.00000 136 -6.5379 2.00000 137 -6.4235 2.00000 138 -6.3657 2.00000 139 -6.3488 2.00000 140 -6.2335 2.00000 141 -6.2269 2.00000 142 -6.1954 2.00000 143 -6.1005 2.00000 144 -6.0828 2.00000 145 -5.9596 2.00000 146 -5.9194 2.00000 147 -5.7330 2.00000 148 -5.7284 2.00000 149 -5.3718 2.00000 150 -5.2744 2.00000 151 -5.2206 2.00000 152 -5.1448 2.00000 153 -4.9424 2.00000 154 -4.9005 2.00000 155 -4.8138 2.00000 156 -4.7935 2.00000 157 -4.7902 2.00000 158 -4.6864 2.00000 159 -4.6603 2.00000 160 -4.5787 2.00000 161 -4.5553 2.00000 162 -4.5459 2.00000 163 -4.5104 2.00000 164 -4.3736 2.00000 165 -4.3440 2.00000 166 -4.3335 2.00000 167 -4.1548 2.00000 168 -4.1169 2.00000 169 -3.8502 2.00000 170 -3.7420 2.00000 171 -3.7390 2.00000 172 -3.6968 2.00000 173 -3.6455 2.00000 174 -3.6351 2.00000 175 -3.5213 2.00000 176 -3.5087 2.00000 177 -3.4994 2.00000 178 -3.4260 2.00000 179 -3.4110 2.00000 180 -3.4064 2.00000 181 -3.2953 2.00000 182 -3.2729 2.00000 183 -3.2377 2.00000 184 -3.2197 2.00000 185 -3.1988 2.00000 186 -3.1786 2.00000 187 -3.1703 2.00000 188 -3.1604 2.00000 189 -3.1069 2.00000 190 -3.1015 2.00000 191 -3.0828 2.00000 192 -3.0181 2.00000 193 -3.0025 2.00000 194 -2.9428 2.00000 195 -2.9154 2.00000 196 -2.8850 2.00000 197 -2.8617 2.00000 198 -2.8156 2.00000 199 -2.7926 2.00000 200 -2.7346 2.00000 201 -2.7334 2.00000 202 -2.6824 2.00000 203 -2.5851 2.00000 204 -2.5734 2.00000 205 -2.5579 2.00000 206 -2.5442 2.00000 207 -2.5267 2.00000 208 -2.4914 2.00000 209 -2.4288 2.00000 210 -2.3790 2.00000 211 -2.3323 2.00000 212 -2.2748 2.00000 213 -2.2692 2.00000 214 -2.2587 2.00000 215 -2.2081 2.00000 216 -2.2042 2.00000 217 -2.2006 2.00000 218 -2.1104 2.00000 219 -2.0728 2.00000 220 -2.0268 2.00000 221 -1.9603 2.00000 222 -1.9574 2.00000 223 -1.9103 2.00000 224 -1.7970 2.00000 225 -1.7729 2.00000 226 -1.7702 2.00000 227 -1.7505 2.00000 228 -1.7066 2.00000 229 -1.5939 2.00000 230 -1.5701 2.00000 231 -1.5446 2.00000 232 -1.5244 2.00000 233 -1.5233 2.00000 234 -1.4591 2.00000 235 -1.4093 2.00000 236 -1.3973 2.00000 237 -1.3467 2.00000 238 -1.2749 2.00000 239 -1.2652 2.00000 240 -1.2606 2.00000 241 -1.2354 2.00000 242 -1.2028 2.00000 243 -1.1814 2.00000 244 -1.1761 2.00000 245 -1.1388 2.00000 246 -1.1202 2.00000 247 -1.0791 2.00000 248 -1.0722 2.00000 249 -1.0657 2.00000 250 -1.0450 2.00000 251 -1.0196 2.00000 252 -1.0041 2.00000 253 -0.9638 2.00000 254 -0.9583 2.00000 255 -0.9578 2.00000 256 -0.9125 2.00000 257 -0.9109 2.00000 258 -0.8948 2.00000 259 -0.8931 2.00000 260 -0.8884 2.00000 261 -0.8779 2.00000 262 -0.8424 2.00000 263 -0.8363 2.00000 264 -0.8095 2.00000 265 -0.7874 2.00000 266 -0.7766 2.00000 267 -0.7740 2.00000 268 -0.7194 2.00000 269 -0.7188 2.00000 270 -0.7017 2.00000 271 -0.6830 2.00000 272 -0.6813 2.00000 273 -0.6563 2.00000 274 -0.6368 2.00000 275 -0.5884 2.00000 276 -0.5655 2.00000 277 -0.5635 2.00000 278 -0.4945 2.00000 279 -0.3676 2.00000 280 -0.3520 2.00000 281 5.1793 0.00000 282 5.3974 0.00000 283 5.4479 0.00000 284 5.9796 0.00000 285 6.5480 0.00000 286 6.6569 0.00000 287 6.8736 0.00000 288 6.9398 0.00000 289 6.9511 0.00000 290 7.0989 0.00000 291 7.1142 0.00000 292 7.1410 0.00000 293 7.2762 0.00000 294 7.3491 0.00000 295 7.3695 0.00000 296 7.3755 0.00000 297 7.4043 0.00000 298 7.4463 0.00000 299 7.4509 0.00000 300 7.5388 0.00000 301 7.5767 0.00000 302 7.7326 0.00000 303 7.7404 0.00000 304 7.7614 0.00000 305 7.7904 0.00000 306 7.8384 0.00000 307 7.8420 0.00000 308 7.9075 0.00000 309 7.9140 0.00000 310 7.9422 0.00000 311 7.9757 0.00000 312 7.9878 0.00000 313 8.0340 0.00000 314 8.0521 0.00000 315 8.0735 0.00000 316 8.0809 0.00000 317 8.1398 0.00000 318 8.1407 0.00000 319 8.1789 0.00000 320 8.2424 0.00000 321 8.2447 0.00000 322 8.2605 0.00000 323 8.4016 0.00000 324 8.4065 0.00000 325 8.4330 0.00000 326 8.4517 0.00000 327 8.4910 0.00000 328 8.5031 0.00000 329 8.5723 0.00000 330 8.5852 0.00000 331 8.6253 0.00000 332 8.6890 0.00000 333 8.6941 0.00000 334 8.7362 0.00000 335 8.7426 0.00000 336 8.7737 0.00000 337 8.7937 0.00000 338 8.8022 0.00000 339 8.8179 0.00000 340 8.8391 0.00000 341 8.9007 0.00000 342 8.9048 0.00000 343 8.9215 0.00000 344 9.0278 0.00000 345 9.0500 0.00000 346 9.0525 0.00000 347 9.0553 0.00000 348 9.0970 0.00000 349 9.1365 0.00000 350 9.2000 0.00000 351 9.2390 0.00000 352 9.2420 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9911 2.00000 2 -27.9911 2.00000 3 -27.6463 2.00000 4 -27.6462 2.00000 5 -27.5514 2.00000 6 -27.5514 2.00000 7 -27.5451 2.00000 8 -27.5450 2.00000 9 -23.4743 2.00000 10 -23.4648 2.00000 11 -23.4055 2.00000 12 -23.4023 2.00000 13 -23.1166 2.00000 14 -23.1111 2.00000 15 -23.0564 2.00000 16 -23.0516 2.00000 17 -20.0181 2.00000 18 -19.9876 2.00000 19 -19.9365 2.00000 20 -19.8962 2.00000 21 -19.7723 2.00000 22 -19.7640 2.00000 23 -19.7300 2.00000 24 -19.7291 2.00000 25 -19.6801 2.00000 26 -19.6651 2.00000 27 -19.6315 2.00000 28 -19.6284 2.00000 29 -19.5579 2.00000 30 -19.5511 2.00000 31 -19.5480 2.00000 32 -19.5467 2.00000 33 -19.5249 2.00000 34 -19.4929 2.00000 35 -19.4862 2.00000 36 -19.4804 2.00000 37 -19.3069 2.00000 38 -19.2785 2.00000 39 -19.2314 2.00000 40 -19.2310 2.00000 41 -19.2160 2.00000 42 -19.2062 2.00000 43 -19.1881 2.00000 44 -19.1878 2.00000 45 -19.1779 2.00000 46 -19.1604 2.00000 47 -19.1133 2.00000 48 -19.1067 2.00000 49 -19.0955 2.00000 50 -19.0577 2.00000 51 -18.9612 2.00000 52 -18.9291 2.00000 53 -18.9231 2.00000 54 -18.9197 2.00000 55 -18.8781 2.00000 56 -18.8629 2.00000 57 -18.8621 2.00000 58 -18.8609 2.00000 59 -18.8172 2.00000 60 -18.7976 2.00000 61 -18.7618 2.00000 62 -18.7392 2.00000 63 -13.4381 2.00000 64 -13.4376 2.00000 65 -12.8752 2.00000 66 -12.8700 2.00000 67 -12.7983 2.00000 68 -12.7973 2.00000 69 -12.7303 2.00000 70 -12.7260 2.00000 71 -11.5052 2.00000 72 -11.5046 2.00000 73 -11.4975 2.00000 74 -11.4956 2.00000 75 -11.4686 2.00000 76 -11.4680 2.00000 77 -11.1847 2.00000 78 -11.1799 2.00000 79 -11.1609 2.00000 80 -11.1551 2.00000 81 -11.1535 2.00000 82 -11.1495 2.00000 83 -11.1319 2.00000 84 -11.1270 2.00000 85 -11.1006 2.00000 86 -11.0969 2.00000 87 -11.0715 2.00000 88 -11.0670 2.00000 89 -11.0474 2.00000 90 -11.0441 2.00000 91 -11.0434 2.00000 92 -11.0417 2.00000 93 -11.0321 2.00000 94 -11.0294 2.00000 95 -9.4476 2.00000 96 -9.2552 2.00000 97 -9.2385 2.00000 98 -9.0959 2.00000 99 -9.0533 2.00000 100 -8.8933 2.00000 101 -8.8882 2.00000 102 -8.7296 2.00000 103 -8.0430 2.00000 104 -7.9723 2.00000 105 -7.9124 2.00000 106 -7.7003 2.00000 107 -7.6959 2.00000 108 -7.6795 2.00000 109 -7.6422 2.00000 110 -7.6077 2.00000 111 -7.5930 2.00000 112 -7.5065 2.00000 113 -7.4908 2.00000 114 -7.4542 2.00000 115 -7.4408 2.00000 116 -7.4199 2.00000 117 -7.3897 2.00000 118 -7.3382 2.00000 119 -7.3082 2.00000 120 -7.2908 2.00000 121 -7.2830 2.00000 122 -7.1898 2.00000 123 -7.1489 2.00000 124 -7.0865 2.00000 125 -7.0389 2.00000 126 -6.9349 2.00000 127 -6.9116 2.00000 128 -6.9001 2.00000 129 -6.7511 2.00000 130 -6.7270 2.00000 131 -6.6845 2.00000 132 -6.6510 2.00000 133 -6.5899 2.00000 134 -6.5849 2.00000 135 -6.5578 2.00000 136 -6.5148 2.00000 137 -6.4003 2.00000 138 -6.3448 2.00000 139 -6.2873 2.00000 140 -6.2791 2.00000 141 -6.2692 2.00000 142 -6.1620 2.00000 143 -6.1342 2.00000 144 -6.1332 2.00000 145 -5.9501 2.00000 146 -5.9308 2.00000 147 -5.7474 2.00000 148 -5.7058 2.00000 149 -5.3595 2.00000 150 -5.2871 2.00000 151 -5.1542 2.00000 152 -5.1326 2.00000 153 -4.9798 2.00000 154 -4.8838 2.00000 155 -4.8340 2.00000 156 -4.8236 2.00000 157 -4.8019 2.00000 158 -4.6706 2.00000 159 -4.6507 2.00000 160 -4.6104 2.00000 161 -4.5815 2.00000 162 -4.5615 2.00000 163 -4.4688 2.00000 164 -4.3681 2.00000 165 -4.3134 2.00000 166 -4.2757 2.00000 167 -4.2317 2.00000 168 -4.2042 2.00000 169 -3.8152 2.00000 170 -3.8055 2.00000 171 -3.7730 2.00000 172 -3.6614 2.00000 173 -3.6078 2.00000 174 -3.5761 2.00000 175 -3.5078 2.00000 176 -3.4620 2.00000 177 -3.4072 2.00000 178 -3.3640 2.00000 179 -3.3587 2.00000 180 -3.3123 2.00000 181 -3.3033 2.00000 182 -3.2704 2.00000 183 -3.2129 2.00000 184 -3.2064 2.00000 185 -3.1955 2.00000 186 -3.1879 2.00000 187 -3.1522 2.00000 188 -3.1510 2.00000 189 -3.1316 2.00000 190 -3.1170 2.00000 191 -3.0758 2.00000 192 -3.0507 2.00000 193 -3.0449 2.00000 194 -2.9769 2.00000 195 -2.9473 2.00000 196 -2.9211 2.00000 197 -2.8955 2.00000 198 -2.8710 2.00000 199 -2.8098 2.00000 200 -2.7753 2.00000 201 -2.7439 2.00000 202 -2.6682 2.00000 203 -2.6309 2.00000 204 -2.6136 2.00000 205 -2.6112 2.00000 206 -2.6023 2.00000 207 -2.5356 2.00000 208 -2.5216 2.00000 209 -2.4010 2.00000 210 -2.3876 2.00000 211 -2.3280 2.00000 212 -2.3100 2.00000 213 -2.2464 2.00000 214 -2.2422 2.00000 215 -2.2063 2.00000 216 -2.1888 2.00000 217 -2.1499 2.00000 218 -2.0331 2.00000 219 -2.0139 2.00000 220 -2.0064 2.00000 221 -1.9631 2.00000 222 -1.9482 2.00000 223 -1.8672 2.00000 224 -1.7862 2.00000 225 -1.7600 2.00000 226 -1.7561 2.00000 227 -1.7493 2.00000 228 -1.7432 2.00000 229 -1.5645 2.00000 230 -1.5603 2.00000 231 -1.5418 2.00000 232 -1.5396 2.00000 233 -1.5168 2.00000 234 -1.4834 2.00000 235 -1.4332 2.00000 236 -1.4106 2.00000 237 -1.3361 2.00000 238 -1.3042 2.00000 239 -1.2718 2.00000 240 -1.2360 2.00000 241 -1.2079 2.00000 242 -1.1951 2.00000 243 -1.1805 2.00000 244 -1.1794 2.00000 245 -1.1485 2.00000 246 -1.1157 2.00000 247 -1.0859 2.00000 248 -1.0701 2.00000 249 -1.0500 2.00000 250 -1.0382 2.00000 251 -1.0059 2.00000 252 -0.9964 2.00000 253 -0.9722 2.00000 254 -0.9500 2.00000 255 -0.9435 2.00000 256 -0.9304 2.00000 257 -0.9143 2.00000 258 -0.9128 2.00000 259 -0.9007 2.00000 260 -0.8944 2.00000 261 -0.8685 2.00000 262 -0.8626 2.00000 263 -0.8472 2.00000 264 -0.8317 2.00000 265 -0.8103 2.00000 266 -0.7953 2.00000 267 -0.7544 2.00000 268 -0.7532 2.00000 269 -0.7379 2.00000 270 -0.7250 2.00000 271 -0.7240 2.00000 272 -0.6623 2.00000 273 -0.6532 2.00000 274 -0.6468 2.00000 275 -0.5757 2.00000 276 -0.5702 2.00000 277 -0.5539 2.00000 278 -0.5364 2.00000 279 -0.3659 2.00000 280 -0.3408 2.00000 281 5.2185 0.00000 282 5.4645 0.00000 283 6.2211 0.00000 284 6.2276 0.00000 285 6.3472 0.00000 286 6.4419 0.00000 287 6.5680 0.00000 288 6.7757 0.00000 289 6.7988 0.00000 290 6.8751 0.00000 291 7.0253 0.00000 292 7.0680 0.00000 293 7.1195 0.00000 294 7.1410 0.00000 295 7.2723 0.00000 296 7.3248 0.00000 297 7.3278 0.00000 298 7.3505 0.00000 299 7.3677 0.00000 300 7.6053 0.00000 301 7.6150 0.00000 302 7.6341 0.00000 303 7.7291 0.00000 304 7.7629 0.00000 305 7.7772 0.00000 306 7.8267 0.00000 307 7.8722 0.00000 308 7.9299 0.00000 309 7.9529 0.00000 310 8.0369 0.00000 311 8.0386 0.00000 312 8.0565 0.00000 313 8.0763 0.00000 314 8.0806 0.00000 315 8.1173 0.00000 316 8.1794 0.00000 317 8.2203 0.00000 318 8.2425 0.00000 319 8.2463 0.00000 320 8.2851 0.00000 321 8.3284 0.00000 322 8.3920 0.00000 323 8.3992 0.00000 324 8.4164 0.00000 325 8.4910 0.00000 326 8.5139 0.00000 327 8.5374 0.00000 328 8.5497 0.00000 329 8.5526 0.00000 330 8.5833 0.00000 331 8.5897 0.00000 332 8.7466 0.00000 333 8.7578 0.00000 334 8.7616 0.00000 335 8.7884 0.00000 336 8.7956 0.00000 337 8.8288 0.00000 338 8.8774 0.00000 339 8.8829 0.00000 340 8.9034 0.00000 341 8.9088 0.00000 342 8.9306 0.00000 343 8.9826 0.00000 344 8.9863 0.00000 345 9.0701 0.00000 346 9.0820 0.00000 347 9.1001 0.00000 348 9.1175 0.00000 349 9.1279 0.00000 350 9.1302 0.00000 351 9.2351 0.00000 352 9.2771 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9911 2.00000 2 -27.9911 2.00000 3 -27.6462 2.00000 4 -27.6462 2.00000 5 -27.5514 2.00000 6 -27.5514 2.00000 7 -27.5450 2.00000 8 -27.5450 2.00000 9 -23.4736 2.00000 10 -23.4656 2.00000 11 -23.4064 2.00000 12 -23.4014 2.00000 13 -23.1172 2.00000 14 -23.1106 2.00000 15 -23.0559 2.00000 16 -23.0522 2.00000 17 -20.0180 2.00000 18 -19.9880 2.00000 19 -19.9365 2.00000 20 -19.8968 2.00000 21 -19.7699 2.00000 22 -19.7630 2.00000 23 -19.7322 2.00000 24 -19.7310 2.00000 25 -19.6785 2.00000 26 -19.6657 2.00000 27 -19.6315 2.00000 28 -19.6302 2.00000 29 -19.5587 2.00000 30 -19.5530 2.00000 31 -19.5477 2.00000 32 -19.5447 2.00000 33 -19.5238 2.00000 34 -19.4931 2.00000 35 -19.4897 2.00000 36 -19.4774 2.00000 37 -19.3034 2.00000 38 -19.2816 2.00000 39 -19.2359 2.00000 40 -19.2261 2.00000 41 -19.2178 2.00000 42 -19.2075 2.00000 43 -19.1910 2.00000 44 -19.1851 2.00000 45 -19.1768 2.00000 46 -19.1622 2.00000 47 -19.1111 2.00000 48 -19.1080 2.00000 49 -19.0879 2.00000 50 -19.0633 2.00000 51 -18.9627 2.00000 52 -18.9292 2.00000 53 -18.9222 2.00000 54 -18.9200 2.00000 55 -18.8786 2.00000 56 -18.8636 2.00000 57 -18.8618 2.00000 58 -18.8597 2.00000 59 -18.8172 2.00000 60 -18.7978 2.00000 61 -18.7619 2.00000 62 -18.7393 2.00000 63 -13.4381 2.00000 64 -13.4377 2.00000 65 -12.8728 2.00000 66 -12.8725 2.00000 67 -12.7981 2.00000 68 -12.7975 2.00000 69 -12.7281 2.00000 70 -12.7279 2.00000 71 -11.5053 2.00000 72 -11.5049 2.00000 73 -11.4969 2.00000 74 -11.4961 2.00000 75 -11.4684 2.00000 76 -11.4682 2.00000 77 -11.1826 2.00000 78 -11.1826 2.00000 79 -11.1604 2.00000 80 -11.1601 2.00000 81 -11.1484 2.00000 82 -11.1483 2.00000 83 -11.1308 2.00000 84 -11.1305 2.00000 85 -11.0984 2.00000 86 -11.0984 2.00000 87 -11.0693 2.00000 88 -11.0692 2.00000 89 -11.0460 2.00000 90 -11.0457 2.00000 91 -11.0428 2.00000 92 -11.0427 2.00000 93 -11.0307 2.00000 94 -11.0306 2.00000 95 -9.4480 2.00000 96 -9.2543 2.00000 97 -9.2364 2.00000 98 -9.0893 2.00000 99 -9.0555 2.00000 100 -8.9037 2.00000 101 -8.8889 2.00000 102 -8.7254 2.00000 103 -8.0412 2.00000 104 -7.9751 2.00000 105 -7.9104 2.00000 106 -7.7069 2.00000 107 -7.7063 2.00000 108 -7.6594 2.00000 109 -7.6414 2.00000 110 -7.6054 2.00000 111 -7.5728 2.00000 112 -7.5660 2.00000 113 -7.5067 2.00000 114 -7.4396 2.00000 115 -7.4193 2.00000 116 -7.3883 2.00000 117 -7.3786 2.00000 118 -7.3639 2.00000 119 -7.3020 2.00000 120 -7.2834 2.00000 121 -7.2777 2.00000 122 -7.1945 2.00000 123 -7.1617 2.00000 124 -7.0846 2.00000 125 -7.0575 2.00000 126 -6.9267 2.00000 127 -6.9011 2.00000 128 -6.8933 2.00000 129 -6.7655 2.00000 130 -6.7345 2.00000 131 -6.6893 2.00000 132 -6.6764 2.00000 133 -6.5834 2.00000 134 -6.5552 2.00000 135 -6.5511 2.00000 136 -6.5434 2.00000 137 -6.3825 2.00000 138 -6.3085 2.00000 139 -6.3047 2.00000 140 -6.2931 2.00000 141 -6.2652 2.00000 142 -6.1544 2.00000 143 -6.1496 2.00000 144 -6.1342 2.00000 145 -5.9449 2.00000 146 -5.9344 2.00000 147 -5.7353 2.00000 148 -5.7191 2.00000 149 -5.3349 2.00000 150 -5.2971 2.00000 151 -5.1606 2.00000 152 -5.1520 2.00000 153 -4.9345 2.00000 154 -4.9333 2.00000 155 -4.8344 2.00000 156 -4.8035 2.00000 157 -4.7622 2.00000 158 -4.7336 2.00000 159 -4.6166 2.00000 160 -4.5973 2.00000 161 -4.5957 2.00000 162 -4.5691 2.00000 163 -4.4314 2.00000 164 -4.4211 2.00000 165 -4.3120 2.00000 166 -4.2825 2.00000 167 -4.2367 2.00000 168 -4.1987 2.00000 169 -3.8206 2.00000 170 -3.8097 2.00000 171 -3.7655 2.00000 172 -3.6484 2.00000 173 -3.5967 2.00000 174 -3.5950 2.00000 175 -3.5186 2.00000 176 -3.4476 2.00000 177 -3.3878 2.00000 178 -3.3555 2.00000 179 -3.3517 2.00000 180 -3.3413 2.00000 181 -3.3211 2.00000 182 -3.2540 2.00000 183 -3.2305 2.00000 184 -3.2151 2.00000 185 -3.1954 2.00000 186 -3.1803 2.00000 187 -3.1678 2.00000 188 -3.1352 2.00000 189 -3.1198 2.00000 190 -3.1041 2.00000 191 -3.0741 2.00000 192 -3.0597 2.00000 193 -3.0417 2.00000 194 -2.9591 2.00000 195 -2.9407 2.00000 196 -2.9203 2.00000 197 -2.8807 2.00000 198 -2.8646 2.00000 199 -2.7866 2.00000 200 -2.7807 2.00000 201 -2.7430 2.00000 202 -2.7354 2.00000 203 -2.6349 2.00000 204 -2.6302 2.00000 205 -2.6063 2.00000 206 -2.5822 2.00000 207 -2.5379 2.00000 208 -2.5283 2.00000 209 -2.3935 2.00000 210 -2.3614 2.00000 211 -2.3258 2.00000 212 -2.3063 2.00000 213 -2.2591 2.00000 214 -2.2512 2.00000 215 -2.1907 2.00000 216 -2.1829 2.00000 217 -2.1654 2.00000 218 -2.0487 2.00000 219 -2.0423 2.00000 220 -1.9720 2.00000 221 -1.9561 2.00000 222 -1.9556 2.00000 223 -1.8739 2.00000 224 -1.7776 2.00000 225 -1.7747 2.00000 226 -1.7655 2.00000 227 -1.7567 2.00000 228 -1.7432 2.00000 229 -1.5693 2.00000 230 -1.5532 2.00000 231 -1.5464 2.00000 232 -1.5361 2.00000 233 -1.4926 2.00000 234 -1.4789 2.00000 235 -1.4377 2.00000 236 -1.4032 2.00000 237 -1.3391 2.00000 238 -1.3154 2.00000 239 -1.2695 2.00000 240 -1.2314 2.00000 241 -1.2105 2.00000 242 -1.1939 2.00000 243 -1.1837 2.00000 244 -1.1794 2.00000 245 -1.1323 2.00000 246 -1.1290 2.00000 247 -1.1002 2.00000 248 -1.0559 2.00000 249 -1.0557 2.00000 250 -1.0268 2.00000 251 -1.0036 2.00000 252 -0.9952 2.00000 253 -0.9890 2.00000 254 -0.9860 2.00000 255 -0.9500 2.00000 256 -0.9365 2.00000 257 -0.9096 2.00000 258 -0.8964 2.00000 259 -0.8958 2.00000 260 -0.8790 2.00000 261 -0.8596 2.00000 262 -0.8422 2.00000 263 -0.8230 2.00000 264 -0.8191 2.00000 265 -0.8041 2.00000 266 -0.7939 2.00000 267 -0.7908 2.00000 268 -0.7659 2.00000 269 -0.7277 2.00000 270 -0.7265 2.00000 271 -0.7143 2.00000 272 -0.6812 2.00000 273 -0.6564 2.00000 274 -0.6494 2.00000 275 -0.6021 2.00000 276 -0.5791 2.00000 277 -0.5652 2.00000 278 -0.4843 2.00000 279 -0.3669 2.00000 280 -0.3579 2.00000 281 5.3858 0.00000 282 5.6968 0.00000 283 5.8001 0.00000 284 5.8747 0.00000 285 6.4030 0.00000 286 6.4750 0.00000 287 6.6189 0.00000 288 6.7485 0.00000 289 6.7565 0.00000 290 6.9027 0.00000 291 7.0902 0.00000 292 7.0981 0.00000 293 7.1681 0.00000 294 7.2731 0.00000 295 7.3010 0.00000 296 7.3674 0.00000 297 7.3714 0.00000 298 7.4626 0.00000 299 7.5111 0.00000 300 7.5168 0.00000 301 7.5887 0.00000 302 7.6424 0.00000 303 7.6532 0.00000 304 7.7910 0.00000 305 7.8238 0.00000 306 7.8349 0.00000 307 7.8847 0.00000 308 7.9130 0.00000 309 7.9208 0.00000 310 7.9547 0.00000 311 8.0294 0.00000 312 8.0366 0.00000 313 8.0634 0.00000 314 8.1094 0.00000 315 8.1254 0.00000 316 8.1629 0.00000 317 8.1975 0.00000 318 8.2085 0.00000 319 8.2517 0.00000 320 8.2568 0.00000 321 8.3708 0.00000 322 8.3750 0.00000 323 8.4060 0.00000 324 8.4245 0.00000 325 8.4651 0.00000 326 8.4705 0.00000 327 8.5073 0.00000 328 8.5226 0.00000 329 8.5445 0.00000 330 8.5737 0.00000 331 8.6313 0.00000 332 8.6317 0.00000 333 8.6738 0.00000 334 8.7105 0.00000 335 8.7660 0.00000 336 8.7934 0.00000 337 8.8097 0.00000 338 8.8132 0.00000 339 8.8511 0.00000 340 8.9231 0.00000 341 8.9387 0.00000 342 8.9896 0.00000 343 9.0464 0.00000 344 9.0474 0.00000 345 9.0929 0.00000 346 9.1033 0.00000 347 9.1523 0.00000 348 9.1546 0.00000 349 9.1682 0.00000 350 9.1863 0.00000 351 9.1948 0.00000 352 9.2731 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9911 2.00000 2 -27.9911 2.00000 3 -27.6463 2.00000 4 -27.6462 2.00000 5 -27.5514 2.00000 6 -27.5514 2.00000 7 -27.5451 2.00000 8 -27.5450 2.00000 9 -23.4727 2.00000 10 -23.4664 2.00000 11 -23.4073 2.00000 12 -23.4006 2.00000 13 -23.1177 2.00000 14 -23.1100 2.00000 15 -23.0554 2.00000 16 -23.0528 2.00000 17 -20.0186 2.00000 18 -19.9872 2.00000 19 -19.9368 2.00000 20 -19.8962 2.00000 21 -19.7674 2.00000 22 -19.7637 2.00000 23 -19.7356 2.00000 24 -19.7313 2.00000 25 -19.6758 2.00000 26 -19.6661 2.00000 27 -19.6321 2.00000 28 -19.6310 2.00000 29 -19.5578 2.00000 30 -19.5539 2.00000 31 -19.5520 2.00000 32 -19.5398 2.00000 33 -19.5235 2.00000 34 -19.4963 2.00000 35 -19.4897 2.00000 36 -19.4750 2.00000 37 -19.2994 2.00000 38 -19.2839 2.00000 39 -19.2416 2.00000 40 -19.2210 2.00000 41 -19.2202 2.00000 42 -19.2084 2.00000 43 -19.1935 2.00000 44 -19.1803 2.00000 45 -19.1772 2.00000 46 -19.1648 2.00000 47 -19.1142 2.00000 48 -19.0992 2.00000 49 -19.0852 2.00000 50 -19.0684 2.00000 51 -18.9620 2.00000 52 -18.9292 2.00000 53 -18.9232 2.00000 54 -18.9206 2.00000 55 -18.8793 2.00000 56 -18.8642 2.00000 57 -18.8605 2.00000 58 -18.8592 2.00000 59 -18.8170 2.00000 60 -18.7979 2.00000 61 -18.7620 2.00000 62 -18.7394 2.00000 63 -13.4385 2.00000 64 -13.4373 2.00000 65 -12.8748 2.00000 66 -12.8704 2.00000 67 -12.7990 2.00000 68 -12.7964 2.00000 69 -12.7303 2.00000 70 -12.7258 2.00000 71 -11.5053 2.00000 72 -11.5050 2.00000 73 -11.4983 2.00000 74 -11.4947 2.00000 75 -11.4684 2.00000 76 -11.4682 2.00000 77 -11.1846 2.00000 78 -11.1800 2.00000 79 -11.1605 2.00000 80 -11.1560 2.00000 81 -11.1541 2.00000 82 -11.1490 2.00000 83 -11.1329 2.00000 84 -11.1263 2.00000 85 -11.1002 2.00000 86 -11.0979 2.00000 87 -11.0719 2.00000 88 -11.0665 2.00000 89 -11.0477 2.00000 90 -11.0440 2.00000 91 -11.0437 2.00000 92 -11.0414 2.00000 93 -11.0321 2.00000 94 -11.0292 2.00000 95 -9.4483 2.00000 96 -9.2524 2.00000 97 -9.2339 2.00000 98 -9.0802 2.00000 99 -9.0627 2.00000 100 -8.9052 2.00000 101 -8.8977 2.00000 102 -8.7205 2.00000 103 -8.0439 2.00000 104 -7.9717 2.00000 105 -7.9092 2.00000 106 -7.7258 2.00000 107 -7.6904 2.00000 108 -7.6701 2.00000 109 -7.6374 2.00000 110 -7.6119 2.00000 111 -7.5970 2.00000 112 -7.5067 2.00000 113 -7.5013 2.00000 114 -7.4469 2.00000 115 -7.4406 2.00000 116 -7.4035 2.00000 117 -7.3828 2.00000 118 -7.3222 2.00000 119 -7.2949 2.00000 120 -7.2939 2.00000 121 -7.2799 2.00000 122 -7.1877 2.00000 123 -7.1835 2.00000 124 -7.1037 2.00000 125 -7.0365 2.00000 126 -6.9166 2.00000 127 -6.8981 2.00000 128 -6.8845 2.00000 129 -6.7836 2.00000 130 -6.7584 2.00000 131 -6.6760 2.00000 132 -6.6343 2.00000 133 -6.6262 2.00000 134 -6.6211 2.00000 135 -6.5280 2.00000 136 -6.5054 2.00000 137 -6.3638 2.00000 138 -6.3095 2.00000 139 -6.3062 2.00000 140 -6.2920 2.00000 141 -6.2643 2.00000 142 -6.1802 2.00000 143 -6.1332 2.00000 144 -6.1310 2.00000 145 -5.9604 2.00000 146 -5.9147 2.00000 147 -5.7350 2.00000 148 -5.7266 2.00000 149 -5.3487 2.00000 150 -5.2399 2.00000 151 -5.1984 2.00000 152 -5.1481 2.00000 153 -4.9575 2.00000 154 -4.9259 2.00000 155 -4.8328 2.00000 156 -4.8144 2.00000 157 -4.7874 2.00000 158 -4.6662 2.00000 159 -4.6342 2.00000 160 -4.5939 2.00000 161 -4.5842 2.00000 162 -4.5755 2.00000 163 -4.4736 2.00000 164 -4.4067 2.00000 165 -4.3060 2.00000 166 -4.2906 2.00000 167 -4.2320 2.00000 168 -4.2046 2.00000 169 -3.8132 2.00000 170 -3.8098 2.00000 171 -3.7785 2.00000 172 -3.6433 2.00000 173 -3.6183 2.00000 174 -3.5771 2.00000 175 -3.4867 2.00000 176 -3.4391 2.00000 177 -3.3871 2.00000 178 -3.3768 2.00000 179 -3.3476 2.00000 180 -3.3342 2.00000 181 -3.3148 2.00000 182 -3.2760 2.00000 183 -3.2396 2.00000 184 -3.2126 2.00000 185 -3.1804 2.00000 186 -3.1692 2.00000 187 -3.1627 2.00000 188 -3.1222 2.00000 189 -3.1180 2.00000 190 -3.1012 2.00000 191 -3.0897 2.00000 192 -3.0553 2.00000 193 -3.0382 2.00000 194 -2.9872 2.00000 195 -2.9559 2.00000 196 -2.9435 2.00000 197 -2.8759 2.00000 198 -2.8339 2.00000 199 -2.7978 2.00000 200 -2.7690 2.00000 201 -2.7338 2.00000 202 -2.7227 2.00000 203 -2.6382 2.00000 204 -2.6298 2.00000 205 -2.6145 2.00000 206 -2.5693 2.00000 207 -2.5334 2.00000 208 -2.5201 2.00000 209 -2.4313 2.00000 210 -2.3487 2.00000 211 -2.3171 2.00000 212 -2.3031 2.00000 213 -2.2725 2.00000 214 -2.2454 2.00000 215 -2.2007 2.00000 216 -2.1719 2.00000 217 -2.1615 2.00000 218 -2.0616 2.00000 219 -2.0041 2.00000 220 -1.9960 2.00000 221 -1.9671 2.00000 222 -1.9641 2.00000 223 -1.8770 2.00000 224 -1.7938 2.00000 225 -1.7690 2.00000 226 -1.7683 2.00000 227 -1.7605 2.00000 228 -1.7451 2.00000 229 -1.5648 2.00000 230 -1.5505 2.00000 231 -1.5447 2.00000 232 -1.5359 2.00000 233 -1.4806 2.00000 234 -1.4770 2.00000 235 -1.4296 2.00000 236 -1.3990 2.00000 237 -1.3418 2.00000 238 -1.3029 2.00000 239 -1.2655 2.00000 240 -1.2587 2.00000 241 -1.2208 2.00000 242 -1.2148 2.00000 243 -1.1862 2.00000 244 -1.1828 2.00000 245 -1.1559 2.00000 246 -1.1346 2.00000 247 -1.0790 2.00000 248 -1.0709 2.00000 249 -1.0430 2.00000 250 -1.0180 2.00000 251 -1.0037 2.00000 252 -0.9975 2.00000 253 -0.9539 2.00000 254 -0.9535 2.00000 255 -0.9330 2.00000 256 -0.9212 2.00000 257 -0.9178 2.00000 258 -0.9163 2.00000 259 -0.8954 2.00000 260 -0.8672 2.00000 261 -0.8666 2.00000 262 -0.8643 2.00000 263 -0.8553 2.00000 264 -0.8239 2.00000 265 -0.8208 2.00000 266 -0.7860 2.00000 267 -0.7643 2.00000 268 -0.7420 2.00000 269 -0.7339 2.00000 270 -0.7230 2.00000 271 -0.7145 2.00000 272 -0.6797 2.00000 273 -0.6543 2.00000 274 -0.6539 2.00000 275 -0.6193 2.00000 276 -0.5959 2.00000 277 -0.5578 2.00000 278 -0.4897 2.00000 279 -0.3564 2.00000 280 -0.3562 2.00000 281 5.4707 0.00000 282 5.7199 0.00000 283 5.9486 0.00000 284 5.9950 0.00000 285 6.0496 0.00000 286 6.2245 0.00000 287 6.3579 0.00000 288 6.7146 0.00000 289 6.9961 0.00000 290 7.0135 0.00000 291 7.1545 0.00000 292 7.2181 0.00000 293 7.2352 0.00000 294 7.2835 0.00000 295 7.3344 0.00000 296 7.3771 0.00000 297 7.3953 0.00000 298 7.3970 0.00000 299 7.4534 0.00000 300 7.5825 0.00000 301 7.6171 0.00000 302 7.6662 0.00000 303 7.7631 0.00000 304 7.7665 0.00000 305 7.7824 0.00000 306 7.8476 0.00000 307 7.8880 0.00000 308 7.8994 0.00000 309 7.9002 0.00000 310 7.9892 0.00000 311 8.0093 0.00000 312 8.0526 0.00000 313 8.0810 0.00000 314 8.1209 0.00000 315 8.1333 0.00000 316 8.1513 0.00000 317 8.1534 0.00000 318 8.2257 0.00000 319 8.2303 0.00000 320 8.2727 0.00000 321 8.2977 0.00000 322 8.3341 0.00000 323 8.3696 0.00000 324 8.3740 0.00000 325 8.4182 0.00000 326 8.4343 0.00000 327 8.4646 0.00000 328 8.5473 0.00000 329 8.5700 0.00000 330 8.6064 0.00000 331 8.6242 0.00000 332 8.6660 0.00000 333 8.7112 0.00000 334 8.7632 0.00000 335 8.7725 0.00000 336 8.7823 0.00000 337 8.8023 0.00000 338 8.8584 0.00000 339 8.8714 0.00000 340 8.8874 0.00000 341 8.9116 0.00000 342 8.9163 0.00000 343 8.9417 0.00000 344 9.0467 0.00000 345 9.0561 0.00000 346 9.1042 0.00000 347 9.1810 0.00000 348 9.2145 0.00000 349 9.2192 0.00000 350 9.2297 0.00000 351 9.2594 0.00000 352 9.2642 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.151 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.151 -2.160 0.000 -0.001 -0.002 0.000 -0.001 -0.001 0.000 0.000 -16.727 0.000 -0.000 -16.481 0.000 -0.000 -0.001 -0.001 0.000 -16.730 0.001 0.000 -16.484 0.001 -0.001 -0.002 -0.000 0.001 -16.729 -0.000 0.001 -16.483 0.000 0.000 -16.481 0.000 -0.000 -16.232 0.000 -0.000 -0.001 -0.001 0.000 -16.484 0.001 0.000 -16.234 0.001 -0.001 -0.001 -0.000 0.001 -16.483 -0.000 0.001 -16.233 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.082 0.017 0.000 -0.071 -0.003 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.394 0.000 0.000 -1.365 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.017 0.082 0.000 3.228 0.003 0.000 -1.235 0.006 0.000 0.000 0.033 -0.014 -0.005 -0.026 0.017 0.000 0.003 3.332 0.000 0.006 -1.321 0.000 0.000 -0.019 -0.009 -0.010 0.000 0.000 -1.365 0.000 0.000 1.348 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.071 0.000 -1.235 0.006 0.000 1.251 -0.016 0.000 0.000 -0.027 0.014 0.004 0.026 -0.003 0.000 0.006 -1.321 0.000 -0.016 1.320 0.000 0.000 0.015 0.009 0.011 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.019 0.000 -0.027 0.015 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2996328 Edisp (eV): -12.70592 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.22367 1160.22367 1160.22367 Ewald -5425.52782 -8317.06286 -7301.98794 -0.00000 0.00000 399.77035 Hartree 5827.46203 3881.48112 4328.67881 0.00001 0.00002 266.40024 E(xc) -2509.69289 -2514.21883 -2510.94087 0.00014 0.00002 1.24574 Local -8691.47977 -4062.40181 -5321.72018 0.00178 -0.00002 -642.52490 n-local -688.22102 -696.72831 -688.57247 -0.01460 -0.00021 -1.85671 augment 157.26452 170.35150 156.21871 -0.00196 0.00007 -0.68806 Kinetic 10183.54994 10393.04394 10191.38801 0.06248 0.00110 -22.65881 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82507 -14.89038 -13.59596 -0.00000 0.00000 0.32323 ------------------------------------------------------------------------------------- Total -0.24641 -0.20195 -0.30823 0.00000 0.00000 0.01108 in kB -0.26527 -0.21741 -0.33182 0.00000 0.00000 0.01193 external pressure = -0.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.28 direct lattice vectors reciprocal lattice vectors 19.741671267 0.000000000 -0.103658325 0.050678599 -0.062523308 0.004632885 9.870835633 7.997017738 -0.051829163 0.000000000 0.125046615 0.000000000 -0.862197775 0.000000000 9.431482545 0.000556992 0.000000000 0.106078788 length of vectors 19.741943406 12.703872444 9.470810314 0.080616053 0.125046615 0.106080250 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.144E-04 0.497E+02 0.128E+03 0.162E-10 -.502E+02 0.597E+00 0.000E+00 0.484E+00 0.175E-02 -.104E-06 -.430E-03 0.128E+03 -.144E-04 -.497E+02 -.128E+03 -.167E-10 0.502E+02 -.597E+00 0.000E+00 -.484E+00 -.175E-02 0.104E-06 0.430E-03 -.134E+03 -.145E-05 0.579E+02 0.133E+03 0.393E-11 -.582E+02 0.666E+00 0.000E+00 0.194E+00 0.595E-03 0.229E-06 0.102E-02 0.134E+03 0.145E-05 -.579E+02 -.133E+03 -.526E-11 0.582E+02 -.666E+00 0.000E+00 -.194E+00 -.595E-03 -.229E-06 -.102E-02 -.356E+02 -.767E+02 -.641E+02 0.351E+02 0.761E+02 0.647E+02 0.489E+00 0.581E+00 -.464E+00 0.128E-02 -.161E-03 0.205E-03 0.356E+02 -.767E+02 0.641E+02 -.351E+02 0.761E+02 -.647E+02 -.489E+00 0.581E+00 0.464E+00 -.128E-02 -.161E-03 -.205E-03 0.356E+02 0.767E+02 0.641E+02 -.351E+02 -.761E+02 -.647E+02 -.489E+00 -.581E+00 0.464E+00 -.128E-02 0.161E-03 -.205E-03 -.356E+02 0.767E+02 -.641E+02 0.351E+02 -.761E+02 0.647E+02 0.489E+00 -.581E+00 -.464E+00 0.128E-02 0.161E-03 0.205E-03 -.634E-12 -.485E-13 -.213E-11 0.667E-12 0.988E-12 0.123E-12 -.252E-28 0.000E+00 -.202E-27 0.325E-12 0.614E-12 -.749E-12 0.430E-14 0.120E-12 0.410E-13 0.146E-12 -.218E-12 0.110E-13 0.221E-28 0.000E+00 0.505E-28 -.578E-12 -.547E-12 0.114E-11 -.905E-13 -.106E-13 -.274E-13 0.504E-13 -.341E-13 -.630E-13 -.252E-28 0.000E+00 0.000E+00 0.663E-12 0.103E-11 -.136E-11 -.509E-12 -.310E-12 0.189E-11 0.376E-11 0.777E-11 -.161E-11 -.505E-28 0.000E+00 0.000E+00 -.262E-12 -.830E-12 -.387E-12 -.153E+01 0.151E+01 0.324E+01 0.149E+01 -.135E+01 -.366E+01 0.387E-01 -.137E+00 0.418E+00 0.130E-03 -.280E-03 -.441E-04 0.153E+01 0.151E+01 -.324E+01 -.149E+01 -.135E+01 0.366E+01 -.387E-01 -.137E+00 -.418E+00 -.130E-03 -.280E-03 0.441E-04 0.153E+01 -.151E+01 -.324E+01 -.149E+01 0.135E+01 0.366E+01 -.387E-01 0.137E+00 -.418E+00 -.130E-03 0.280E-03 0.441E-04 -.153E+01 -.151E+01 0.324E+01 0.149E+01 0.135E+01 -.366E+01 0.387E-01 0.137E+00 0.418E+00 0.130E-03 0.280E-03 -.441E-04 -.554E+02 -.801E-01 -.327E+01 0.545E+02 -.167E+01 0.406E+01 0.991E+00 0.178E+01 -.802E+00 0.186E-02 -.998E-03 -.283E-03 0.554E+02 -.801E-01 0.327E+01 -.545E+02 -.167E+01 -.406E+01 -.991E+00 0.178E+01 0.802E+00 -.186E-02 -.998E-03 0.283E-03 0.554E+02 0.801E-01 0.327E+01 -.545E+02 0.167E+01 -.406E+01 -.991E+00 -.178E+01 0.802E+00 -.186E-02 0.998E-03 0.283E-03 -.554E+02 0.801E-01 -.327E+01 0.545E+02 0.167E+01 0.406E+01 0.991E+00 -.178E+01 -.802E+00 0.186E-02 0.998E-03 -.283E-03 0.483E+02 0.241E+01 0.105E+02 -.508E+02 -.121E+01 -.103E+02 0.238E+01 -.118E+01 -.166E+00 -.487E-03 -.484E-03 -.613E-03 -.483E+02 0.241E+01 -.105E+02 0.508E+02 -.121E+01 0.103E+02 -.238E+01 -.118E+01 0.166E+00 0.487E-03 -.484E-03 0.613E-03 -.483E+02 -.241E+01 -.105E+02 0.508E+02 0.121E+01 0.103E+02 -.238E+01 0.118E+01 0.166E+00 0.487E-03 0.484E-03 0.613E-03 0.483E+02 -.241E+01 0.105E+02 -.508E+02 0.121E+01 -.103E+02 0.238E+01 0.118E+01 -.166E+00 -.487E-03 0.484E-03 -.613E-03 0.136E+02 -.752E-05 -.538E+02 -.140E+02 -.291E-12 0.540E+02 0.395E+00 0.000E+00 -.219E+00 -.259E-03 0.246E-06 0.966E-03 -.136E+02 0.752E-05 0.538E+02 0.140E+02 -.275E-11 -.540E+02 -.395E+00 0.000E+00 0.219E+00 0.259E-03 -.246E-06 -.966E-03 0.316E+02 -.150E-05 0.742E+02 -.321E+02 0.193E-11 -.747E+02 0.601E+00 0.000E+00 0.571E+00 0.699E-04 0.123E-06 0.104E-02 -.316E+02 0.150E-05 -.742E+02 0.321E+02 -.750E-11 0.747E+02 -.601E+00 0.000E+00 -.571E+00 -.699E-04 -.123E-06 -.104E-02 0.192E+02 -.785E+02 0.291E+02 -.195E+02 0.787E+02 -.295E+02 0.291E+00 -.142E+00 0.329E+00 0.114E-02 -.161E-03 -.625E-03 -.192E+02 -.785E+02 -.291E+02 0.195E+02 0.787E+02 0.295E+02 -.291E+00 -.142E+00 -.329E+00 -.114E-02 -.160E-03 0.624E-03 -.192E+02 0.785E+02 -.291E+02 0.195E+02 -.787E+02 0.295E+02 -.291E+00 0.142E+00 -.329E+00 -.114E-02 0.161E-03 0.625E-03 0.192E+02 0.785E+02 0.291E+02 -.195E+02 -.787E+02 -.295E+02 0.291E+00 0.142E+00 0.329E+00 0.114E-02 0.160E-03 -.624E-03 0.255E+02 -.217E+03 0.964E+02 -.356E+02 0.253E+03 -.116E+03 0.101E+02 -.356E+02 0.196E+02 -.563E-03 0.446E-03 -.186E-03 -.255E+02 -.217E+03 -.964E+02 0.356E+02 0.253E+03 0.116E+03 -.101E+02 -.356E+02 -.196E+02 0.564E-03 0.447E-03 0.186E-03 -.255E+02 0.217E+03 -.964E+02 0.356E+02 -.253E+03 0.116E+03 -.101E+02 0.356E+02 -.196E+02 0.563E-03 -.446E-03 0.186E-03 0.255E+02 0.217E+03 0.964E+02 -.356E+02 -.253E+03 -.116E+03 0.101E+02 0.356E+02 0.196E+02 -.564E-03 -.447E-03 -.186E-03 0.605E+01 0.226E+03 0.113E+03 -.147E+02 -.262E+03 -.135E+03 0.869E+01 0.361E+02 0.219E+02 0.195E-02 0.299E-02 0.307E-02 -.605E+01 0.226E+03 -.113E+03 0.147E+02 -.262E+03 0.135E+03 -.869E+01 0.361E+02 -.219E+02 -.195E-02 0.299E-02 -.307E-02 -.605E+01 -.226E+03 -.113E+03 0.147E+02 0.262E+03 0.135E+03 -.869E+01 -.361E+02 -.219E+02 -.195E-02 -.299E-02 -.307E-02 0.605E+01 -.226E+03 0.113E+03 -.147E+02 0.262E+03 -.135E+03 0.869E+01 -.361E+02 0.219E+02 0.195E-02 -.299E-02 0.307E-02 0.346E+02 0.438E+01 -.235E+03 -.490E+02 -.526E+01 0.277E+03 0.145E+02 0.863E+00 -.416E+02 0.248E-02 -.895E-04 -.446E-02 -.346E+02 0.438E+01 0.235E+03 0.490E+02 -.526E+01 -.277E+03 -.145E+02 0.863E+00 0.416E+02 -.248E-02 -.894E-04 0.446E-02 -.346E+02 -.438E+01 0.235E+03 0.490E+02 0.526E+01 -.277E+03 -.145E+02 -.863E+00 0.416E+02 -.248E-02 0.895E-04 0.446E-02 0.346E+02 -.438E+01 -.235E+03 -.490E+02 0.526E+01 0.277E+03 0.145E+02 -.863E+00 -.416E+02 0.248E-02 0.894E-04 -.446E-02 -.125E+02 -.201E+03 0.106E+03 0.426E+01 0.235E+03 -.123E+03 0.830E+01 -.340E+02 0.175E+02 0.218E-02 -.445E-02 0.144E-02 0.125E+02 -.201E+03 -.106E+03 -.426E+01 0.235E+03 0.123E+03 -.830E+01 -.340E+02 -.175E+02 -.218E-02 -.445E-02 -.144E-02 0.125E+02 0.201E+03 -.106E+03 -.426E+01 -.235E+03 0.123E+03 -.830E+01 0.340E+02 -.175E+02 -.218E-02 0.445E-02 -.144E-02 -.125E+02 0.201E+03 0.106E+03 0.426E+01 -.235E+03 -.123E+03 0.830E+01 0.340E+02 0.175E+02 0.218E-02 0.445E-02 0.144E-02 0.145E+02 0.195E+03 0.107E+03 -.253E+02 -.228E+03 -.125E+03 0.108E+02 0.325E+02 0.176E+02 -.395E-03 -.124E-02 -.163E-03 -.145E+02 0.195E+03 -.107E+03 0.253E+02 -.228E+03 0.125E+03 -.108E+02 0.325E+02 -.176E+02 0.395E-03 -.124E-02 0.163E-03 -.145E+02 -.195E+03 -.107E+03 0.253E+02 0.228E+03 0.125E+03 -.108E+02 -.325E+02 -.176E+02 0.395E-03 0.124E-02 0.163E-03 0.145E+02 -.195E+03 0.107E+03 -.253E+02 0.228E+03 -.125E+03 0.108E+02 -.325E+02 0.176E+02 -.395E-03 0.124E-02 -.163E-03 0.285E+02 -.220E+01 -.219E+03 -.409E+02 0.307E+01 0.258E+03 0.125E+02 -.861E+00 -.388E+02 -.214E-03 -.106E-03 0.158E-02 -.285E+02 -.220E+01 0.219E+03 0.409E+02 0.307E+01 -.258E+03 -.125E+02 -.861E+00 0.388E+02 0.214E-03 -.106E-03 -.158E-02 -.285E+02 0.220E+01 0.219E+03 0.409E+02 -.307E+01 -.258E+03 -.125E+02 0.861E+00 0.388E+02 0.214E-03 0.106E-03 -.158E-02 0.285E+02 0.220E+01 -.219E+03 -.409E+02 -.307E+01 0.258E+03 0.125E+02 0.861E+00 -.388E+02 -.214E-03 0.106E-03 0.158E-02 -.247E+03 -.483E+02 -.111E+02 0.287E+03 0.548E+02 0.150E+02 -.405E+02 -.648E+01 -.382E+01 -.318E-02 -.404E-03 -.337E-03 0.247E+03 -.483E+02 0.111E+02 -.287E+03 0.548E+02 -.150E+02 0.405E+02 -.648E+01 0.382E+01 0.318E-02 -.404E-03 0.338E-03 0.247E+03 0.483E+02 0.111E+02 -.287E+03 -.548E+02 -.150E+02 0.405E+02 0.648E+01 0.382E+01 0.318E-02 0.404E-03 0.337E-03 -.247E+03 0.483E+02 -.111E+02 0.287E+03 -.548E+02 0.150E+02 -.405E+02 0.648E+01 -.382E+01 -.318E-02 0.404E-03 -.338E-03 -.272E+03 0.181E+02 -.137E+01 0.319E+03 -.194E+02 0.218E+01 -.470E+02 0.137E+01 -.838E+00 0.410E-02 -.542E-03 0.255E-03 0.272E+03 0.181E+02 0.137E+01 -.319E+03 -.194E+02 -.218E+01 0.470E+02 0.137E+01 0.838E+00 -.410E-02 -.543E-03 -.255E-03 0.272E+03 -.181E+02 0.137E+01 -.319E+03 0.194E+02 -.218E+01 0.470E+02 -.137E+01 0.838E+00 -.410E-02 0.542E-03 -.255E-03 -.272E+03 -.181E+02 -.137E+01 0.319E+03 0.194E+02 0.218E+01 -.470E+02 -.137E+01 -.838E+00 0.410E-02 0.543E-03 0.255E-03 -.750E+01 -.530E-05 -.116E+03 -.657E+01 0.769E-12 0.830E+02 0.141E+02 0.000E+00 0.327E+02 -.238E-03 -.146E-06 0.226E-03 0.750E+01 0.530E-05 0.116E+03 0.657E+01 -.227E-11 -.830E+02 -.141E+02 0.000E+00 -.327E+02 0.238E-03 0.146E-06 -.226E-03 0.267E+00 0.305E-05 -.106E+03 -.435E+01 0.472E-11 0.735E+02 0.407E+01 0.271E-19 0.330E+02 0.774E-03 -.735E-07 0.769E-03 -.267E+00 -.305E-05 0.106E+03 0.435E+01 -.101E-11 -.735E+02 -.407E+01 -.271E-19 -.330E+02 -.774E-03 0.735E-07 -.769E-03 0.223E+02 0.521E+02 -.297E+00 -.277E+02 -.197E+02 -.908E+01 0.540E+01 -.324E+02 0.942E+01 -.208E-03 -.904E-03 -.110E-04 -.223E+02 0.521E+02 0.297E+00 0.277E+02 -.197E+02 0.908E+01 -.540E+01 -.324E+02 -.942E+01 0.208E-03 -.904E-03 0.110E-04 -.223E+02 -.521E+02 0.297E+00 0.277E+02 0.197E+02 0.908E+01 -.540E+01 0.324E+02 -.942E+01 0.208E-03 0.904E-03 0.110E-04 0.223E+02 -.521E+02 -.297E+00 -.277E+02 0.197E+02 -.908E+01 0.540E+01 0.324E+02 0.942E+01 -.208E-03 0.904E-03 -.110E-04 0.187E+02 -.107E+03 0.147E+03 -.544E+02 0.100E+03 -.164E+03 0.358E+02 0.647E+01 0.173E+02 0.594E-03 -.320E-03 -.347E-03 -.187E+02 -.107E+03 -.147E+03 0.544E+02 0.100E+03 0.164E+03 -.358E+02 0.647E+01 -.173E+02 -.594E-03 -.320E-03 0.347E-03 -.187E+02 0.107E+03 -.147E+03 0.544E+02 -.100E+03 0.164E+03 -.358E+02 -.647E+01 -.173E+02 -.594E-03 0.320E-03 0.347E-03 0.187E+02 0.107E+03 0.147E+03 -.544E+02 -.100E+03 -.164E+03 0.358E+02 -.647E+01 0.173E+02 0.594E-03 0.320E-03 -.347E-03 0.235E+02 0.113E+03 0.858E+02 -.608E+02 -.102E+03 -.844E+02 0.372E+02 -.113E+02 -.142E+01 0.232E-03 -.762E-03 -.408E-03 -.235E+02 0.113E+03 -.858E+02 0.608E+02 -.102E+03 0.844E+02 -.372E+02 -.113E+02 0.142E+01 -.231E-03 -.762E-03 0.408E-03 -.235E+02 -.113E+03 -.858E+02 0.608E+02 0.102E+03 0.844E+02 -.372E+02 0.113E+02 0.142E+01 -.232E-03 0.762E-03 0.408E-03 0.235E+02 -.113E+03 0.858E+02 -.608E+02 0.102E+03 -.844E+02 0.372E+02 0.113E+02 -.142E+01 0.231E-03 0.762E-03 -.408E-03 -.187E+02 0.344E+02 -.283E+02 0.398E+02 -.124E+02 0.411E+02 -.211E+02 -.221E+02 -.128E+02 -.213E-03 -.387E-03 -.287E-03 0.187E+02 0.344E+02 0.283E+02 -.398E+02 -.124E+02 -.411E+02 0.211E+02 -.221E+02 0.128E+02 0.214E-03 -.387E-03 0.286E-03 0.187E+02 -.344E+02 0.283E+02 -.398E+02 0.124E+02 -.411E+02 0.211E+02 0.221E+02 0.128E+02 0.213E-03 0.387E-03 0.287E-03 -.187E+02 -.344E+02 -.283E+02 0.398E+02 0.124E+02 0.411E+02 -.211E+02 0.221E+02 -.128E+02 -.214E-03 0.387E-03 -.286E-03 0.331E+02 0.628E-05 -.494E+02 -.612E+02 -.135E-12 0.266E+02 0.281E+02 0.000E+00 0.228E+02 0.189E-02 -.139E-06 -.116E-02 -.331E+02 -.628E-05 0.494E+02 0.612E+02 0.122E-11 -.266E+02 -.281E+02 0.000E+00 -.228E+02 -.189E-02 0.139E-06 0.116E-02 -.724E+02 -.225E-06 -.362E+02 0.802E+02 0.155E-12 0.377E+02 -.785E+01 0.000E+00 -.145E+01 0.212E-03 -.110E-07 0.514E-04 0.724E+02 0.225E-06 0.362E+02 -.802E+02 -.420E-12 -.377E+02 0.785E+01 0.000E+00 0.145E+01 -.212E-03 0.110E-07 -.514E-04 0.317E+02 -.125E-05 -.916E+02 -.356E+02 -.145E-13 0.990E+02 0.400E+01 0.339E-20 -.744E+01 -.213E-05 0.827E-08 -.149E-04 -.317E+02 0.125E-05 0.916E+02 0.356E+02 -.287E-12 -.990E+02 -.400E+01 -.339E-20 0.744E+01 0.213E-05 -.827E-08 0.149E-04 -.529E+02 0.318E-05 -.383E+02 0.596E+02 0.551E-12 0.412E+02 -.673E+01 0.000E+00 -.283E+01 0.276E-03 -.156E-07 0.158E-03 0.529E+02 -.318E-05 0.383E+02 -.596E+02 0.927E-13 -.412E+02 0.673E+01 0.000E+00 0.283E+01 -.276E-03 0.156E-07 -.158E-03 0.482E+02 0.834E-06 -.887E+02 -.534E+02 0.635E-12 0.954E+02 0.519E+01 0.000E+00 -.664E+01 0.441E-04 0.775E-08 0.113E-03 -.482E+02 -.834E-06 0.887E+02 0.534E+02 0.561E-13 -.954E+02 -.519E+01 0.000E+00 0.664E+01 -.441E-04 -.775E-08 -.113E-03 -.363E+02 0.276E+02 -.478E+02 0.406E+02 -.296E+02 0.529E+02 -.439E+01 0.196E+01 -.509E+01 0.138E-03 -.146E-03 0.190E-03 0.363E+02 0.276E+02 0.478E+02 -.406E+02 -.296E+02 -.529E+02 0.439E+01 0.196E+01 0.509E+01 -.138E-03 -.146E-03 -.190E-03 0.363E+02 -.276E+02 0.478E+02 -.406E+02 0.296E+02 -.529E+02 0.439E+01 -.196E+01 0.509E+01 -.138E-03 0.146E-03 -.190E-03 -.363E+02 -.276E+02 -.478E+02 0.406E+02 0.296E+02 0.529E+02 -.439E+01 -.196E+01 -.509E+01 0.138E-03 0.146E-03 0.190E-03 0.399E+02 0.656E+02 0.203E+02 -.440E+02 -.718E+02 -.223E+02 0.411E+01 0.613E+01 0.195E+01 -.934E-04 -.256E-03 -.579E-04 -.399E+02 0.656E+02 -.203E+02 0.440E+02 -.718E+02 0.223E+02 -.411E+01 0.613E+01 -.195E+01 0.934E-04 -.256E-03 0.579E-04 -.399E+02 -.656E+02 -.203E+02 0.440E+02 0.718E+02 0.223E+02 -.411E+01 -.613E+01 -.195E+01 0.934E-04 0.256E-03 0.579E-04 0.399E+02 -.656E+02 0.203E+02 -.440E+02 0.718E+02 -.223E+02 0.411E+01 -.613E+01 0.195E+01 -.934E-04 0.256E-03 -.579E-04 -.620E+02 -.178E+02 0.470E+02 0.689E+02 0.174E+02 -.507E+02 -.690E+01 0.447E+00 0.375E+01 0.304E-03 -.636E-04 -.108E-03 0.620E+02 -.178E+02 -.470E+02 -.689E+02 0.174E+02 0.507E+02 0.690E+01 0.447E+00 -.375E+01 -.304E-03 -.636E-04 0.108E-03 0.620E+02 0.178E+02 -.470E+02 -.689E+02 -.174E+02 0.507E+02 0.690E+01 -.447E+00 -.375E+01 -.304E-03 0.636E-04 0.108E-03 -.620E+02 0.178E+02 0.470E+02 0.689E+02 -.174E+02 -.507E+02 -.690E+01 -.447E+00 0.375E+01 0.304E-03 0.636E-04 -.108E-03 -.211E+02 -.460E+02 -.241E+02 0.226E+02 0.496E+02 0.309E+02 -.148E+01 -.361E+01 -.681E+01 0.209E-03 -.875E-04 -.438E-04 0.211E+02 -.460E+02 0.241E+02 -.226E+02 0.496E+02 -.309E+02 0.148E+01 -.361E+01 0.681E+01 -.209E-03 -.875E-04 0.438E-04 0.211E+02 0.460E+02 0.241E+02 -.226E+02 -.496E+02 -.309E+02 0.148E+01 0.361E+01 0.681E+01 -.209E-03 0.875E-04 0.438E-04 -.211E+02 0.460E+02 -.241E+02 0.226E+02 -.496E+02 0.309E+02 -.148E+01 0.361E+01 -.681E+01 0.209E-03 0.875E-04 -.438E-04 -.477E+02 0.229E+02 0.648E+02 0.526E+02 -.224E+02 -.715E+02 -.493E+01 -.531E+00 0.673E+01 0.702E-04 -.177E-03 0.497E-04 0.477E+02 0.229E+02 -.648E+02 -.526E+02 -.224E+02 0.715E+02 0.493E+01 -.531E+00 -.673E+01 -.702E-04 -.177E-03 -.497E-04 0.477E+02 -.229E+02 -.648E+02 -.526E+02 0.224E+02 0.715E+02 0.493E+01 0.531E+00 -.673E+01 -.702E-04 0.177E-03 -.497E-04 -.477E+02 -.229E+02 0.648E+02 0.526E+02 0.224E+02 -.715E+02 -.493E+01 0.531E+00 0.673E+01 0.702E-04 0.177E-03 0.497E-04 -.373E+02 0.558E+02 -.235E+02 0.409E+02 -.604E+02 0.291E+02 -.351E+01 0.464E+01 -.570E+01 0.149E-04 -.127E-03 0.538E-05 0.373E+02 0.558E+02 0.235E+02 -.409E+02 -.604E+02 -.291E+02 0.351E+01 0.464E+01 0.570E+01 -.149E-04 -.127E-03 -.536E-05 0.373E+02 -.558E+02 0.235E+02 -.409E+02 0.604E+02 -.291E+02 0.351E+01 -.464E+01 0.570E+01 -.149E-04 0.127E-03 -.538E-05 -.373E+02 -.558E+02 -.235E+02 0.409E+02 0.604E+02 0.291E+02 -.351E+01 -.464E+01 -.570E+01 0.149E-04 0.127E-03 0.536E-05 -.268E+01 0.799E+02 -.321E+01 0.338E+01 -.876E+02 0.264E+01 -.727E+00 0.764E+01 0.563E+00 0.287E-04 -.258E-03 -.421E-04 0.268E+01 0.799E+02 0.321E+01 -.338E+01 -.876E+02 -.264E+01 0.727E+00 0.764E+01 -.563E+00 -.286E-04 -.258E-03 0.421E-04 0.268E+01 -.799E+02 0.321E+01 -.338E+01 0.876E+02 -.264E+01 0.727E+00 -.764E+01 -.563E+00 -.287E-04 0.258E-03 0.421E-04 -.268E+01 -.799E+02 -.321E+01 0.338E+01 0.876E+02 0.264E+01 -.727E+00 -.764E+01 0.563E+00 0.286E-04 0.258E-03 -.421E-04 0.451E+02 -.102E+02 0.212E+02 -.518E+02 0.119E+02 -.250E+02 0.670E+01 -.175E+01 0.381E+01 -.122E-04 -.355E-04 -.597E-04 -.451E+02 -.102E+02 -.212E+02 0.518E+02 0.119E+02 0.250E+02 -.670E+01 -.175E+01 -.381E+01 0.122E-04 -.355E-04 0.597E-04 -.451E+02 0.102E+02 -.212E+02 0.518E+02 -.119E+02 0.250E+02 -.670E+01 0.175E+01 -.381E+01 0.122E-04 0.355E-04 0.597E-04 0.451E+02 0.102E+02 0.212E+02 -.518E+02 -.119E+02 -.250E+02 0.670E+01 0.175E+01 0.381E+01 -.122E-04 0.355E-04 -.597E-04 -.593E+02 -.309E-05 0.157E+02 0.663E+02 -.693E-13 -.182E+02 -.704E+01 0.000E+00 0.243E+01 0.110E-03 -.373E-07 -.661E-04 0.593E+02 0.309E-05 -.157E+02 -.663E+02 0.476E-13 0.182E+02 0.704E+01 0.000E+00 -.243E+01 -.110E-03 0.373E-07 0.661E-04 0.134E+02 -.268E-06 -.790E+02 -.138E+02 -.355E-12 0.871E+02 0.440E+00 0.424E-21 -.809E+01 0.145E-03 -.451E-07 0.122E-03 -.134E+02 0.268E-06 0.790E+02 0.138E+02 0.404E-12 -.871E+02 -.440E+00 -.424E-21 0.809E+01 -.145E-03 0.451E-07 -.122E-03 ----------------------------------------------------------------------------------------------- -.190E-09 -.112E-09 0.243E-09 -.806E-12 0.766E-14 0.341E-12 0.159E-13 0.711E-14 -.142E-13 0.436E-11 -.199E-10 -.148E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38058 0.00000 3.90258 0.001341 -0.000000 -0.008335 5.49889 0.00000 5.42525 -0.001341 -0.000000 0.008335 2.97163 0.00000 8.75315 0.003283 -0.000000 0.010837 15.90784 0.00000 0.57468 -0.003283 -0.000000 -0.010837 22.86935 4.95221 7.82044 0.000345 0.002174 -0.004892 15.75180 4.95221 1.40373 -0.000345 0.002174 0.004892 5.88096 3.04481 1.45556 -0.000345 -0.002174 0.004892 12.99851 3.04481 7.87227 0.000345 -0.002174 -0.004892 9.43974 0.00000 4.66391 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.50432 3.99851 4.68983 -0.000000 -0.000000 -0.000000 14.37515 3.99851 4.63800 -0.000000 -0.000000 -0.000000 19.55996 4.00545 2.21028 -0.003623 -0.006173 0.004217 19.06119 4.00545 7.01389 0.003623 -0.006173 -0.004217 9.19035 3.99157 7.06571 0.003623 0.006173 -0.004217 9.68912 3.99157 2.26211 -0.003623 0.006173 0.004217 21.19782 5.28135 4.76079 0.004343 0.007256 -0.000706 17.42332 5.28135 4.46338 -0.004343 0.007256 0.000706 7.55249 2.71567 4.51521 -0.004343 -0.007256 0.000706 11.32698 2.71567 4.81262 0.004343 -0.007256 -0.000706 16.94981 2.72863 9.22833 -0.021993 0.001431 -0.001190 21.67134 2.72863 -0.00417 0.021993 0.001431 0.001190 11.80050 5.26839 0.04766 0.021993 -0.001431 0.001190 7.07897 5.26839 9.28016 -0.021993 -0.001431 -0.001190 3.87103 0.00000 2.54193 -0.009357 -0.000000 0.001570 15.00844 0.00000 6.78589 0.009357 -0.000000 -0.001570 2.23371 0.00000 5.70741 0.002317 -0.000000 0.004093 16.64576 0.00000 3.62041 -0.002317 -0.000000 -0.004093 23.24210 6.21504 1.16405 0.002241 -0.003835 0.001865 15.37904 6.21504 8.06012 -0.002241 -0.003835 -0.001865 5.50821 1.78198 8.11195 -0.002241 0.003835 -0.001865 13.37127 1.78198 1.21588 0.002241 0.003835 0.001865 20.33929 3.85480 8.57739 0.003508 -0.006070 0.003325 18.28186 3.85480 0.64678 -0.003508 -0.006070 -0.003325 8.41102 4.14221 0.69860 -0.003508 0.006070 -0.003325 10.46845 4.14221 8.62922 0.003508 0.006070 0.003325 20.78799 4.15531 3.89056 -0.015154 0.000692 -0.002173 17.83315 4.15531 5.33361 0.015154 0.000692 0.002173 7.96232 3.84171 5.38543 0.015154 -0.000692 0.002173 10.91716 3.84171 3.94239 -0.015154 -0.000692 -0.002173 20.61667 5.12047 6.10613 0.001212 0.001791 -0.007250 18.00447 5.12047 3.11803 -0.001212 0.001791 0.007250 8.13363 2.87655 3.16986 -0.001212 -0.001791 0.007250 10.74584 2.87655 6.15796 0.001212 -0.001791 -0.007250 20.75698 6.58122 4.14617 -0.014600 -0.018695 0.002963 17.86416 6.58122 5.07800 0.014600 -0.018695 -0.002963 7.99333 1.41580 5.12983 0.014600 0.018695 -0.002963 10.88615 1.41580 4.19800 -0.014600 0.018695 0.002963 20.29284 1.43838 8.84439 0.004245 0.003688 0.009473 18.32830 1.43838 0.37977 -0.004245 0.003688 -0.009473 8.45746 6.55863 0.43160 -0.004245 -0.003688 -0.009473 10.42201 6.55863 8.89622 0.004245 -0.003688 0.009473 21.13861 2.91872 1.37854 0.008246 -0.001107 -0.000912 17.48253 2.91872 7.84563 -0.008246 -0.001107 0.000912 7.61169 5.07830 7.89745 -0.008246 0.001107 0.000912 11.26778 5.07830 1.43037 0.008246 0.001107 -0.000912 22.68360 5.35316 4.86304 0.034266 -0.005682 0.011140 15.93754 5.35316 4.36113 -0.034266 -0.005682 -0.011140 6.06671 2.64386 4.41296 -0.034266 0.005682 -0.011140 12.81277 2.64386 4.91487 0.034266 0.005682 0.011140 3.40049 2.68169 0.11493 -0.029605 -0.002325 0.001174 15.47898 2.68169 9.21290 0.029605 -0.002325 -0.001174 25.34981 5.31533 9.16107 0.029605 0.002325 -0.001174 13.27133 5.31533 0.06310 -0.029605 0.002325 0.001174 0.70559 0.00000 1.95677 0.024014 -0.000000 0.030285 18.17389 0.00000 7.37105 -0.024014 -0.000000 -0.030285 9.97635 0.00000 6.62220 -0.002653 -0.000000 -0.002321 8.90312 0.00000 2.70563 0.002653 -0.000000 0.002321 3.60371 2.75004 6.07900 0.014993 0.001503 0.010346 15.27577 2.75004 3.24883 -0.014993 0.001503 -0.010346 25.14660 5.24697 3.19700 -0.014993 -0.001503 -0.010346 13.47454 5.24697 6.02717 0.014993 -0.001503 0.010346 20.26498 5.81710 1.51698 0.001220 0.008075 -0.006255 18.35617 5.81710 7.70718 -0.001220 0.008075 0.006255 8.48533 2.17992 7.75901 -0.001220 -0.008075 0.006255 10.39414 2.17992 1.56881 0.001220 -0.008075 -0.006255 19.74534 2.24975 6.13573 0.008512 0.003358 -0.017005 18.87580 2.24975 3.08844 -0.008512 0.003358 0.017005 9.00497 5.74727 3.14026 -0.008512 -0.003358 0.017005 9.87451 5.74727 6.18756 0.008512 -0.003358 -0.017005 3.59265 2.98190 3.17132 0.000874 -0.006507 -0.002427 15.28683 2.98190 6.15650 -0.000874 -0.006507 0.002427 25.15766 5.01512 6.10467 -0.000874 0.006507 0.002427 13.46348 5.01512 3.11949 0.000874 0.006507 -0.002427 12.23810 0.00000 7.90126 -0.001621 -0.000000 0.004869 6.64138 0.00000 1.42656 0.001621 -0.000000 -0.004869 1.67043 0.00000 2.15165 -0.029546 -0.000000 -0.006272 17.20905 0.00000 7.17617 0.029546 -0.000000 0.006272 0.25599 0.00000 2.81876 0.004956 -0.000000 -0.022504 18.62349 0.00000 6.50907 -0.004956 -0.000000 0.022504 10.89267 0.00000 7.02357 -0.006918 -0.000000 -0.010398 7.98680 0.00000 2.30426 0.006918 -0.000000 0.010398 9.38169 0.00000 7.39082 0.002213 -0.000000 -0.001357 9.49778 0.00000 1.93700 -0.002213 -0.000000 0.001357 4.23102 2.44498 6.80543 -0.006517 0.002515 -0.011726 14.64845 2.44498 2.52239 0.006517 0.002515 0.011726 24.51929 5.55204 2.47056 0.006517 -0.002515 0.011726 14.10186 5.55204 6.75360 -0.006517 -0.002515 -0.011726 3.08276 1.94192 5.83436 -0.004409 -0.005861 0.003114 15.79671 1.94192 3.49347 0.004409 -0.005861 -0.003114 25.66755 6.05510 3.44164 0.004409 0.005861 -0.003114 12.95360 6.05510 5.78253 -0.004409 0.005861 0.003114 21.14340 5.76412 1.06740 -0.001588 0.004850 0.012213 17.47775 5.76412 8.15677 0.001588 0.004850 -0.012213 7.60691 2.23290 8.20860 0.001588 -0.004850 -0.012213 11.27256 2.23290 1.11922 -0.001588 -0.004850 0.012213 20.47364 6.26772 2.37212 0.001649 -0.005860 -0.004582 18.14751 6.26772 6.85205 -0.001649 -0.005860 0.004582 8.27667 1.72929 6.90387 -0.001649 0.005860 0.004582 10.60280 1.72929 2.42395 0.001649 0.005860 -0.004582 20.34105 2.30440 5.36413 -0.005721 0.013499 0.002886 18.28009 2.30440 3.86004 0.005721 0.013499 -0.002886 8.40926 5.69261 3.91187 0.005721 -0.013499 -0.002886 10.47022 5.69261 5.41596 -0.005721 -0.013499 0.002886 20.19098 1.69088 6.80963 0.004798 0.004548 -0.011945 18.43017 1.69088 2.41454 -0.004798 0.004548 0.011945 8.55933 6.30614 2.46637 -0.004798 -0.004548 0.011945 10.32014 6.30614 6.86145 0.004798 -0.004548 -0.011945 3.67844 1.99857 3.09279 -0.003323 0.009247 -0.000042 15.20104 1.99857 6.23504 0.003323 0.009247 0.000042 25.07187 5.99844 6.18321 0.003323 -0.009247 0.000042 13.54927 5.99844 3.04096 -0.003323 -0.009247 -0.000042 22.49388 3.18736 2.58921 0.003981 0.000273 0.000670 16.12726 3.18736 6.63495 -0.003981 0.000273 -0.000670 6.25643 4.80965 6.68678 -0.003981 -0.000273 -0.000670 12.62305 4.80965 2.64104 0.003981 -0.000273 0.000670 13.18641 0.00000 7.60609 0.007484 -0.000000 -0.009756 5.69307 0.00000 1.72173 -0.007484 -0.000000 0.009756 12.21168 0.00000 8.88298 0.007413 -0.000000 -0.012958 6.66779 0.00000 0.44484 -0.007413 -0.000000 0.012958 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2170828012 eV energy without entropy= -689.2170828012 energy(sigma->0) = -689.21708280 d Force = 0.1785781E-03[ 0.110E-04, 0.346E-03] d Energy = 0.1752143E-03 0.336E-05 d Force = 0.3495663E-01[ 0.340E-01, 0.359E-01] d Ewald =-0.7120583E+00 0.747E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4677709E-03 (-0.4109884E-02) number of electron 559.9999942 magnetization augmentation part 35.1101619 magnetization free energy = -0.676511627796E+03 energy without entropy= -0.676511627796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.7859356E-04 (-0.9613043E-04) number of electron 559.9999942 magnetization augmentation part 35.1096030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9858 0.9858 free energy = -0.676511706390E+03 energy without entropy= -0.676511706390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.5825044E-05 (-0.2389527E-05) number of electron 559.9999942 magnetization augmentation part 35.1096030 magnetization free energy = -0.676511700565E+03 energy without entropy= -0.676511700565E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2675 2 -35.2675 3 -34.9034 4 -34.9034 5 -34.8141 6 -34.8141 7 -34.8141 8 -34.8141 9 -38.9022 10 -38.9459 11 -38.8448 12 -38.8448 13 -38.8288 14 -38.8288 15 -38.8288 16 -38.8288 17 -95.0197 18 -95.0197 19 -95.0197 20 -95.0197 21 -94.6908 22 -94.6908 23 -94.6908 24 -94.6908 25 -93.7605 26 -93.7605 27 -93.2174 28 -93.2174 29 -93.0920 30 -93.0920 31 -93.0920 32 -93.0920 33 -74.2735 34 -74.2735 35 -74.2735 36 -74.2735 37 -74.5435 38 -74.5436 39 -74.5435 40 -74.5436 41 -74.4941 42 -74.4941 43 -74.4941 44 -74.4941 45 -74.7007 46 -74.7007 47 -74.7007 48 -74.7007 49 -74.4059 50 -74.4059 51 -74.4059 52 -74.4059 53 -74.3604 54 -74.3604 55 -74.3604 56 -74.3604 57 -74.6021 58 -74.6021 59 -74.6021 60 -74.6021 61 -74.0279 62 -74.0279 63 -74.0279 64 -74.0279 65 -75.0230 66 -75.0230 67 -74.6779 68 -74.6779 69 -74.9373 70 -74.9373 71 -74.9373 72 -74.9373 73 -74.6974 74 -74.6974 75 -74.6974 76 -74.6974 77 -75.2572 78 -75.2572 79 -75.2572 80 -75.2572 81 -74.9412 82 -74.9412 83 -74.9412 84 -74.9412 85 -74.9241 86 -74.9241 87 -38.5203 88 -38.5203 89 -38.9348 90 -38.9348 91 -37.8139 92 -37.8139 93 -38.7602 94 -38.7602 95 -38.0648 96 -38.0649 97 -38.0648 98 -38.0649 99 -38.4054 100 -38.4055 101 -38.4054 102 -38.4055 103 -38.1022 104 -38.1023 105 -38.1022 106 -38.1023 107 -38.3099 108 -38.3099 109 -38.3099 110 -38.3099 111 -38.9426 112 -38.9426 113 -38.9426 114 -38.9426 115 -38.7629 116 -38.7629 117 -38.7629 118 -38.7629 119 -38.4308 120 -38.4308 121 -38.4308 122 -38.4308 123 -38.2416 124 -38.2416 125 -38.2416 126 -38.2416 127 -38.4186 128 -38.4186 129 -38.5567 130 -38.5567 E-fermi : -0.0482 XC(G=0): -8.6672 alpha+bet : -7.9160 Fermi energy: -0.0481884131 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9918 2.00000 2 -27.9917 2.00000 3 -27.6465 2.00000 4 -27.6464 2.00000 5 -27.5518 2.00000 6 -27.5518 2.00000 7 -27.5454 2.00000 8 -27.5453 2.00000 9 -23.4771 2.00000 10 -23.4676 2.00000 11 -23.4082 2.00000 12 -23.4049 2.00000 13 -23.1157 2.00000 14 -23.1101 2.00000 15 -23.0557 2.00000 16 -23.0509 2.00000 17 -20.0112 2.00000 18 -19.9789 2.00000 19 -19.9443 2.00000 20 -19.9068 2.00000 21 -19.7781 2.00000 22 -19.7557 2.00000 23 -19.7326 2.00000 24 -19.7311 2.00000 25 -19.6871 2.00000 26 -19.6608 2.00000 27 -19.6312 2.00000 28 -19.6291 2.00000 29 -19.5561 2.00000 30 -19.5483 2.00000 31 -19.5401 2.00000 32 -19.5356 2.00000 33 -19.5293 2.00000 34 -19.4999 2.00000 35 -19.4937 2.00000 36 -19.4838 2.00000 37 -19.3115 2.00000 38 -19.2805 2.00000 39 -19.2324 2.00000 40 -19.2321 2.00000 41 -19.2167 2.00000 42 -19.2069 2.00000 43 -19.1861 2.00000 44 -19.1859 2.00000 45 -19.1794 2.00000 46 -19.1734 2.00000 47 -19.1203 2.00000 48 -19.1067 2.00000 49 -19.0889 2.00000 50 -19.0551 2.00000 51 -18.9613 2.00000 52 -18.9249 2.00000 53 -18.9212 2.00000 54 -18.9154 2.00000 55 -18.8769 2.00000 56 -18.8608 2.00000 57 -18.8606 2.00000 58 -18.8572 2.00000 59 -18.8198 2.00000 60 -18.8001 2.00000 61 -18.7638 2.00000 62 -18.7404 2.00000 63 -13.4363 2.00000 64 -13.4349 2.00000 65 -12.8735 2.00000 66 -12.8679 2.00000 67 -12.8086 2.00000 68 -12.8056 2.00000 69 -12.7301 2.00000 70 -12.7277 2.00000 71 -11.5048 2.00000 72 -11.5047 2.00000 73 -11.4980 2.00000 74 -11.4957 2.00000 75 -11.4659 2.00000 76 -11.4659 2.00000 77 -11.1847 2.00000 78 -11.1798 2.00000 79 -11.1607 2.00000 80 -11.1551 2.00000 81 -11.1540 2.00000 82 -11.1499 2.00000 83 -11.1306 2.00000 84 -11.1266 2.00000 85 -11.1011 2.00000 86 -11.0973 2.00000 87 -11.0717 2.00000 88 -11.0677 2.00000 89 -11.0487 2.00000 90 -11.0442 2.00000 91 -11.0421 2.00000 92 -11.0419 2.00000 93 -11.0323 2.00000 94 -11.0302 2.00000 95 -9.4862 2.00000 96 -9.3089 2.00000 97 -9.2799 2.00000 98 -9.1032 2.00000 99 -9.0659 2.00000 100 -8.8247 2.00000 101 -8.8179 2.00000 102 -8.6695 2.00000 103 -8.0807 2.00000 104 -7.9252 2.00000 105 -7.8542 2.00000 106 -7.7035 2.00000 107 -7.6971 2.00000 108 -7.6715 2.00000 109 -7.6455 2.00000 110 -7.6109 2.00000 111 -7.5929 2.00000 112 -7.5182 2.00000 113 -7.4845 2.00000 114 -7.4566 2.00000 115 -7.4384 2.00000 116 -7.4276 2.00000 117 -7.4040 2.00000 118 -7.3426 2.00000 119 -7.3294 2.00000 120 -7.3002 2.00000 121 -7.2574 2.00000 122 -7.1842 2.00000 123 -7.1762 2.00000 124 -7.0649 2.00000 125 -7.0286 2.00000 126 -6.9701 2.00000 127 -6.9638 2.00000 128 -6.8584 2.00000 129 -6.7916 2.00000 130 -6.7453 2.00000 131 -6.6533 2.00000 132 -6.6506 2.00000 133 -6.6379 2.00000 134 -6.5968 2.00000 135 -6.5681 2.00000 136 -6.5254 2.00000 137 -6.3782 2.00000 138 -6.3731 2.00000 139 -6.3408 2.00000 140 -6.2432 2.00000 141 -6.2189 2.00000 142 -6.2017 2.00000 143 -6.0965 2.00000 144 -6.0866 2.00000 145 -5.9415 2.00000 146 -5.9412 2.00000 147 -5.7519 2.00000 148 -5.7093 2.00000 149 -5.3528 2.00000 150 -5.3156 2.00000 151 -5.1770 2.00000 152 -5.1533 2.00000 153 -4.9451 2.00000 154 -4.8636 2.00000 155 -4.8599 2.00000 156 -4.8556 2.00000 157 -4.7789 2.00000 158 -4.6863 2.00000 159 -4.6283 2.00000 160 -4.5913 2.00000 161 -4.5820 2.00000 162 -4.5271 2.00000 163 -4.4460 2.00000 164 -4.4281 2.00000 165 -4.3363 2.00000 166 -4.3019 2.00000 167 -4.1406 2.00000 168 -4.1266 2.00000 169 -3.8251 2.00000 170 -3.7515 2.00000 171 -3.7387 2.00000 172 -3.7071 2.00000 173 -3.6531 2.00000 174 -3.6117 2.00000 175 -3.5393 2.00000 176 -3.5012 2.00000 177 -3.4765 2.00000 178 -3.4532 2.00000 179 -3.4252 2.00000 180 -3.3628 2.00000 181 -3.2784 2.00000 182 -3.2688 2.00000 183 -3.2481 2.00000 184 -3.2345 2.00000 185 -3.2124 2.00000 186 -3.1903 2.00000 187 -3.1883 2.00000 188 -3.1471 2.00000 189 -3.1353 2.00000 190 -3.1033 2.00000 191 -3.0723 2.00000 192 -2.9985 2.00000 193 -2.9843 2.00000 194 -2.9772 2.00000 195 -2.9136 2.00000 196 -2.8661 2.00000 197 -2.8347 2.00000 198 -2.8320 2.00000 199 -2.8233 2.00000 200 -2.7583 2.00000 201 -2.7470 2.00000 202 -2.6904 2.00000 203 -2.5846 2.00000 204 -2.5727 2.00000 205 -2.5599 2.00000 206 -2.5298 2.00000 207 -2.5251 2.00000 208 -2.5036 2.00000 209 -2.4056 2.00000 210 -2.3851 2.00000 211 -2.3272 2.00000 212 -2.2912 2.00000 213 -2.2736 2.00000 214 -2.2455 2.00000 215 -2.2301 2.00000 216 -2.2230 2.00000 217 -2.1582 2.00000 218 -2.1270 2.00000 219 -2.0820 2.00000 220 -2.0130 2.00000 221 -1.9648 2.00000 222 -1.9540 2.00000 223 -1.9075 2.00000 224 -1.7757 2.00000 225 -1.7757 2.00000 226 -1.7534 2.00000 227 -1.7416 2.00000 228 -1.7039 2.00000 229 -1.5929 2.00000 230 -1.5813 2.00000 231 -1.5543 2.00000 232 -1.5421 2.00000 233 -1.5089 2.00000 234 -1.4958 2.00000 235 -1.4102 2.00000 236 -1.3891 2.00000 237 -1.3345 2.00000 238 -1.2791 2.00000 239 -1.2612 2.00000 240 -1.2362 2.00000 241 -1.2158 2.00000 242 -1.1973 2.00000 243 -1.1967 2.00000 244 -1.1902 2.00000 245 -1.1455 2.00000 246 -1.0992 2.00000 247 -1.0926 2.00000 248 -1.0666 2.00000 249 -1.0617 2.00000 250 -1.0495 2.00000 251 -1.0429 2.00000 252 -0.9765 2.00000 253 -0.9737 2.00000 254 -0.9608 2.00000 255 -0.9514 2.00000 256 -0.9224 2.00000 257 -0.9123 2.00000 258 -0.8863 2.00000 259 -0.8821 2.00000 260 -0.8701 2.00000 261 -0.8553 2.00000 262 -0.8532 2.00000 263 -0.8380 2.00000 264 -0.8262 2.00000 265 -0.8146 2.00000 266 -0.8121 2.00000 267 -0.7458 2.00000 268 -0.7363 2.00000 269 -0.7121 2.00000 270 -0.7118 2.00000 271 -0.6679 2.00000 272 -0.6524 2.00000 273 -0.6487 2.00000 274 -0.6456 2.00000 275 -0.5745 2.00000 276 -0.5568 2.00000 277 -0.5444 2.00000 278 -0.5428 2.00000 279 -0.3629 2.00000 280 -0.3492 2.00000 281 4.6519 0.00000 282 5.7814 0.00000 283 6.0026 0.00000 284 6.2864 0.00000 285 6.4050 0.00000 286 6.5918 0.00000 287 6.6281 0.00000 288 6.7208 0.00000 289 6.8725 0.00000 290 6.9275 0.00000 291 7.0730 0.00000 292 7.1384 0.00000 293 7.1410 0.00000 294 7.2177 0.00000 295 7.3136 0.00000 296 7.3236 0.00000 297 7.3711 0.00000 298 7.4189 0.00000 299 7.6068 0.00000 300 7.6563 0.00000 301 7.6676 0.00000 302 7.6958 0.00000 303 7.7749 0.00000 304 7.7768 0.00000 305 7.7795 0.00000 306 7.8106 0.00000 307 7.8271 0.00000 308 7.9079 0.00000 309 7.9340 0.00000 310 7.9947 0.00000 311 8.0087 0.00000 312 8.0261 0.00000 313 8.0381 0.00000 314 8.0895 0.00000 315 8.1346 0.00000 316 8.1516 0.00000 317 8.1536 0.00000 318 8.1739 0.00000 319 8.2092 0.00000 320 8.2682 0.00000 321 8.2692 0.00000 322 8.2757 0.00000 323 8.3339 0.00000 324 8.4263 0.00000 325 8.4265 0.00000 326 8.4359 0.00000 327 8.4762 0.00000 328 8.4957 0.00000 329 8.5244 0.00000 330 8.6080 0.00000 331 8.6624 0.00000 332 8.6707 0.00000 333 8.6804 0.00000 334 8.6969 0.00000 335 8.7365 0.00000 336 8.7639 0.00000 337 8.7949 0.00000 338 8.7969 0.00000 339 8.9228 0.00000 340 8.9274 0.00000 341 8.9315 0.00000 342 8.9561 0.00000 343 8.9896 0.00000 344 9.0055 0.00000 345 9.0367 0.00000 346 9.0434 0.00000 347 9.1182 0.00000 348 9.1567 0.00000 349 9.1777 0.00000 350 9.2060 0.00000 351 9.2285 0.00000 352 9.2555 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9918 2.00000 2 -27.9917 2.00000 3 -27.6464 2.00000 4 -27.6464 2.00000 5 -27.5518 2.00000 6 -27.5518 2.00000 7 -27.5454 2.00000 8 -27.5454 2.00000 9 -23.4763 2.00000 10 -23.4684 2.00000 11 -23.4090 2.00000 12 -23.4041 2.00000 13 -23.1162 2.00000 14 -23.1096 2.00000 15 -23.0551 2.00000 16 -23.0515 2.00000 17 -20.0110 2.00000 18 -19.9793 2.00000 19 -19.9438 2.00000 20 -19.9075 2.00000 21 -19.7755 2.00000 22 -19.7549 2.00000 23 -19.7346 2.00000 24 -19.7320 2.00000 25 -19.6872 2.00000 26 -19.6593 2.00000 27 -19.6318 2.00000 28 -19.6312 2.00000 29 -19.5546 2.00000 30 -19.5501 2.00000 31 -19.5441 2.00000 32 -19.5324 2.00000 33 -19.5268 2.00000 34 -19.5020 2.00000 35 -19.4883 2.00000 36 -19.4872 2.00000 37 -19.3087 2.00000 38 -19.2829 2.00000 39 -19.2369 2.00000 40 -19.2273 2.00000 41 -19.2191 2.00000 42 -19.2083 2.00000 43 -19.1900 2.00000 44 -19.1835 2.00000 45 -19.1774 2.00000 46 -19.1723 2.00000 47 -19.1147 2.00000 48 -19.1119 2.00000 49 -19.0822 2.00000 50 -19.0606 2.00000 51 -18.9609 2.00000 52 -18.9250 2.00000 53 -18.9220 2.00000 54 -18.9156 2.00000 55 -18.8775 2.00000 56 -18.8600 2.00000 57 -18.8597 2.00000 58 -18.8574 2.00000 59 -18.8198 2.00000 60 -18.8000 2.00000 61 -18.7639 2.00000 62 -18.7405 2.00000 63 -13.4356 2.00000 64 -13.4356 2.00000 65 -12.8711 2.00000 66 -12.8704 2.00000 67 -12.8074 2.00000 68 -12.8069 2.00000 69 -12.7289 2.00000 70 -12.7284 2.00000 71 -11.5051 2.00000 72 -11.5046 2.00000 73 -11.4973 2.00000 74 -11.4964 2.00000 75 -11.4660 2.00000 76 -11.4658 2.00000 77 -11.1826 2.00000 78 -11.1824 2.00000 79 -11.1606 2.00000 80 -11.1604 2.00000 81 -11.1486 2.00000 82 -11.1485 2.00000 83 -11.1299 2.00000 84 -11.1296 2.00000 85 -11.0989 2.00000 86 -11.0988 2.00000 87 -11.0697 2.00000 88 -11.0696 2.00000 89 -11.0469 2.00000 90 -11.0465 2.00000 91 -11.0423 2.00000 92 -11.0421 2.00000 93 -11.0311 2.00000 94 -11.0311 2.00000 95 -9.4771 2.00000 96 -9.3313 2.00000 97 -9.2663 2.00000 98 -9.1342 2.00000 99 -9.0101 2.00000 100 -8.8769 2.00000 101 -8.7890 2.00000 102 -8.6733 2.00000 103 -8.0675 2.00000 104 -7.9501 2.00000 105 -7.8562 2.00000 106 -7.6962 2.00000 107 -7.6903 2.00000 108 -7.6691 2.00000 109 -7.6374 2.00000 110 -7.6312 2.00000 111 -7.5606 2.00000 112 -7.5499 2.00000 113 -7.4770 2.00000 114 -7.4397 2.00000 115 -7.4273 2.00000 116 -7.4245 2.00000 117 -7.3831 2.00000 118 -7.3760 2.00000 119 -7.3194 2.00000 120 -7.3092 2.00000 121 -7.2457 2.00000 122 -7.1919 2.00000 123 -7.1565 2.00000 124 -7.0865 2.00000 125 -7.0176 2.00000 126 -6.9965 2.00000 127 -6.9719 2.00000 128 -6.9302 2.00000 129 -6.7434 2.00000 130 -6.7180 2.00000 131 -6.6828 2.00000 132 -6.6485 2.00000 133 -6.6123 2.00000 134 -6.5748 2.00000 135 -6.5601 2.00000 136 -6.5241 2.00000 137 -6.4243 2.00000 138 -6.3510 2.00000 139 -6.3454 2.00000 140 -6.2376 2.00000 141 -6.2291 2.00000 142 -6.2021 2.00000 143 -6.0913 2.00000 144 -6.0890 2.00000 145 -5.9493 2.00000 146 -5.9317 2.00000 147 -5.7424 2.00000 148 -5.7188 2.00000 149 -5.3422 2.00000 150 -5.3226 2.00000 151 -5.1992 2.00000 152 -5.1493 2.00000 153 -4.9149 2.00000 154 -4.8992 2.00000 155 -4.8538 2.00000 156 -4.7985 2.00000 157 -4.7701 2.00000 158 -4.7315 2.00000 159 -4.6083 2.00000 160 -4.5904 2.00000 161 -4.5702 2.00000 162 -4.5512 2.00000 163 -4.4412 2.00000 164 -4.4311 2.00000 165 -4.3292 2.00000 166 -4.3269 2.00000 167 -4.1494 2.00000 168 -4.1217 2.00000 169 -3.8355 2.00000 170 -3.7663 2.00000 171 -3.7183 2.00000 172 -3.7036 2.00000 173 -3.6447 2.00000 174 -3.6159 2.00000 175 -3.5606 2.00000 176 -3.5192 2.00000 177 -3.4678 2.00000 178 -3.4585 2.00000 179 -3.4127 2.00000 180 -3.3838 2.00000 181 -3.2737 2.00000 182 -3.2542 2.00000 183 -3.2360 2.00000 184 -3.2279 2.00000 185 -3.1948 2.00000 186 -3.1805 2.00000 187 -3.1740 2.00000 188 -3.1727 2.00000 189 -3.1360 2.00000 190 -3.1040 2.00000 191 -3.0751 2.00000 192 -2.9935 2.00000 193 -2.9865 2.00000 194 -2.9573 2.00000 195 -2.9277 2.00000 196 -2.8928 2.00000 197 -2.8753 2.00000 198 -2.8285 2.00000 199 -2.7993 2.00000 200 -2.7391 2.00000 201 -2.7158 2.00000 202 -2.7046 2.00000 203 -2.5767 2.00000 204 -2.5650 2.00000 205 -2.5511 2.00000 206 -2.5370 2.00000 207 -2.5253 2.00000 208 -2.5094 2.00000 209 -2.4169 2.00000 210 -2.3807 2.00000 211 -2.3122 2.00000 212 -2.3101 2.00000 213 -2.2595 2.00000 214 -2.2515 2.00000 215 -2.2183 2.00000 216 -2.2103 2.00000 217 -2.1662 2.00000 218 -2.1319 2.00000 219 -2.1181 2.00000 220 -1.9986 2.00000 221 -1.9752 2.00000 222 -1.9475 2.00000 223 -1.8965 2.00000 224 -1.7855 2.00000 225 -1.7823 2.00000 226 -1.7516 2.00000 227 -1.7311 2.00000 228 -1.7204 2.00000 229 -1.5883 2.00000 230 -1.5857 2.00000 231 -1.5407 2.00000 232 -1.5366 2.00000 233 -1.5186 2.00000 234 -1.4652 2.00000 235 -1.4111 2.00000 236 -1.4026 2.00000 237 -1.3347 2.00000 238 -1.2780 2.00000 239 -1.2747 2.00000 240 -1.2272 2.00000 241 -1.2248 2.00000 242 -1.1985 2.00000 243 -1.1899 2.00000 244 -1.1725 2.00000 245 -1.1394 2.00000 246 -1.1173 2.00000 247 -1.1011 2.00000 248 -1.0902 2.00000 249 -1.0560 2.00000 250 -1.0282 2.00000 251 -1.0219 2.00000 252 -1.0122 2.00000 253 -0.9855 2.00000 254 -0.9658 2.00000 255 -0.9368 2.00000 256 -0.9268 2.00000 257 -0.9245 2.00000 258 -0.8966 2.00000 259 -0.8918 2.00000 260 -0.8665 2.00000 261 -0.8626 2.00000 262 -0.8265 2.00000 263 -0.8213 2.00000 264 -0.8036 2.00000 265 -0.7952 2.00000 266 -0.7811 2.00000 267 -0.7734 2.00000 268 -0.7457 2.00000 269 -0.7242 2.00000 270 -0.7226 2.00000 271 -0.6854 2.00000 272 -0.6580 2.00000 273 -0.6560 2.00000 274 -0.6368 2.00000 275 -0.5783 2.00000 276 -0.5669 2.00000 277 -0.5633 2.00000 278 -0.4889 2.00000 279 -0.3715 2.00000 280 -0.3605 2.00000 281 4.9992 0.00000 282 5.1798 0.00000 283 6.1021 0.00000 284 6.1875 0.00000 285 6.4186 0.00000 286 6.6049 0.00000 287 6.6459 0.00000 288 6.7817 0.00000 289 6.9236 0.00000 290 7.0332 0.00000 291 7.1073 0.00000 292 7.2002 0.00000 293 7.2791 0.00000 294 7.2967 0.00000 295 7.3133 0.00000 296 7.3634 0.00000 297 7.3865 0.00000 298 7.4966 0.00000 299 7.5588 0.00000 300 7.5622 0.00000 301 7.6306 0.00000 302 7.6307 0.00000 303 7.7148 0.00000 304 7.7680 0.00000 305 7.7757 0.00000 306 7.7988 0.00000 307 7.8802 0.00000 308 7.9118 0.00000 309 7.9123 0.00000 310 7.9569 0.00000 311 7.9590 0.00000 312 8.0023 0.00000 313 8.0390 0.00000 314 8.0487 0.00000 315 8.0822 0.00000 316 8.0970 0.00000 317 8.1434 0.00000 318 8.1996 0.00000 319 8.2133 0.00000 320 8.2464 0.00000 321 8.3084 0.00000 322 8.3173 0.00000 323 8.3547 0.00000 324 8.3960 0.00000 325 8.4395 0.00000 326 8.4600 0.00000 327 8.4865 0.00000 328 8.4898 0.00000 329 8.5247 0.00000 330 8.5397 0.00000 331 8.5757 0.00000 332 8.6420 0.00000 333 8.6486 0.00000 334 8.7130 0.00000 335 8.7246 0.00000 336 8.7939 0.00000 337 8.7998 0.00000 338 8.8456 0.00000 339 8.8628 0.00000 340 8.9378 0.00000 341 8.9473 0.00000 342 8.9833 0.00000 343 8.9847 0.00000 344 9.0145 0.00000 345 9.0212 0.00000 346 9.0368 0.00000 347 9.1341 0.00000 348 9.1795 0.00000 349 9.1933 0.00000 350 9.2039 0.00000 351 9.2206 0.00000 352 9.2496 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9918 2.00000 2 -27.9918 2.00000 3 -27.6465 2.00000 4 -27.6464 2.00000 5 -27.5518 2.00000 6 -27.5518 2.00000 7 -27.5454 2.00000 8 -27.5453 2.00000 9 -23.4755 2.00000 10 -23.4692 2.00000 11 -23.4099 2.00000 12 -23.4033 2.00000 13 -23.1167 2.00000 14 -23.1090 2.00000 15 -23.0546 2.00000 16 -23.0521 2.00000 17 -20.0116 2.00000 18 -19.9786 2.00000 19 -19.9440 2.00000 20 -19.9072 2.00000 21 -19.7730 2.00000 22 -19.7551 2.00000 23 -19.7360 2.00000 24 -19.7334 2.00000 25 -19.6876 2.00000 26 -19.6579 2.00000 27 -19.6338 2.00000 28 -19.6317 2.00000 29 -19.5516 2.00000 30 -19.5513 2.00000 31 -19.5494 2.00000 32 -19.5296 2.00000 33 -19.5241 2.00000 34 -19.5044 2.00000 35 -19.4884 2.00000 36 -19.4862 2.00000 37 -19.3048 2.00000 38 -19.2852 2.00000 39 -19.2426 2.00000 40 -19.2224 2.00000 41 -19.2220 2.00000 42 -19.2095 2.00000 43 -19.1926 2.00000 44 -19.1798 2.00000 45 -19.1765 2.00000 46 -19.1732 2.00000 47 -19.1161 2.00000 48 -19.1064 2.00000 49 -19.0780 2.00000 50 -19.0673 2.00000 51 -18.9612 2.00000 52 -18.9242 2.00000 53 -18.9223 2.00000 54 -18.9164 2.00000 55 -18.8781 2.00000 56 -18.8590 2.00000 57 -18.8589 2.00000 58 -18.8581 2.00000 59 -18.8198 2.00000 60 -18.8000 2.00000 61 -18.7641 2.00000 62 -18.7406 2.00000 63 -13.4364 2.00000 64 -13.4348 2.00000 65 -12.8732 2.00000 66 -12.8684 2.00000 67 -12.8080 2.00000 68 -12.8059 2.00000 69 -12.7304 2.00000 70 -12.7270 2.00000 71 -11.5054 2.00000 72 -11.5044 2.00000 73 -11.4971 2.00000 74 -11.4966 2.00000 75 -11.4660 2.00000 76 -11.4658 2.00000 77 -11.1845 2.00000 78 -11.1800 2.00000 79 -11.1603 2.00000 80 -11.1560 2.00000 81 -11.1547 2.00000 82 -11.1493 2.00000 83 -11.1314 2.00000 84 -11.1260 2.00000 85 -11.1007 2.00000 86 -11.0984 2.00000 87 -11.0720 2.00000 88 -11.0674 2.00000 89 -11.0491 2.00000 90 -11.0436 2.00000 91 -11.0429 2.00000 92 -11.0415 2.00000 93 -11.0323 2.00000 94 -11.0303 2.00000 95 -9.4860 2.00000 96 -9.3028 2.00000 97 -9.2705 2.00000 98 -9.1193 2.00000 99 -9.0384 2.00000 100 -8.8629 2.00000 101 -8.8530 2.00000 102 -8.6185 2.00000 103 -8.0724 2.00000 104 -7.9391 2.00000 105 -7.8615 2.00000 106 -7.7217 2.00000 107 -7.6920 2.00000 108 -7.6662 2.00000 109 -7.6387 2.00000 110 -7.6144 2.00000 111 -7.6105 2.00000 112 -7.4853 2.00000 113 -7.4601 2.00000 114 -7.4539 2.00000 115 -7.4358 2.00000 116 -7.4201 2.00000 117 -7.3927 2.00000 118 -7.3525 2.00000 119 -7.3144 2.00000 120 -7.2976 2.00000 121 -7.2443 2.00000 122 -7.2232 2.00000 123 -7.1966 2.00000 124 -7.0876 2.00000 125 -7.0210 2.00000 126 -6.9727 2.00000 127 -6.9583 2.00000 128 -6.8884 2.00000 129 -6.8207 2.00000 130 -6.7525 2.00000 131 -6.6412 2.00000 132 -6.6313 2.00000 133 -6.6127 2.00000 134 -6.5666 2.00000 135 -6.5406 2.00000 136 -6.5384 2.00000 137 -6.4236 2.00000 138 -6.3666 2.00000 139 -6.3486 2.00000 140 -6.2336 2.00000 141 -6.2270 2.00000 142 -6.1952 2.00000 143 -6.1007 2.00000 144 -6.0829 2.00000 145 -5.9595 2.00000 146 -5.9192 2.00000 147 -5.7333 2.00000 148 -5.7285 2.00000 149 -5.3716 2.00000 150 -5.2741 2.00000 151 -5.2214 2.00000 152 -5.1458 2.00000 153 -4.9420 2.00000 154 -4.8999 2.00000 155 -4.8132 2.00000 156 -4.7925 2.00000 157 -4.7900 2.00000 158 -4.6859 2.00000 159 -4.6601 2.00000 160 -4.5784 2.00000 161 -4.5554 2.00000 162 -4.5461 2.00000 163 -4.5102 2.00000 164 -4.3731 2.00000 165 -4.3437 2.00000 166 -4.3332 2.00000 167 -4.1544 2.00000 168 -4.1166 2.00000 169 -3.8505 2.00000 170 -3.7420 2.00000 171 -3.7390 2.00000 172 -3.6972 2.00000 173 -3.6458 2.00000 174 -3.6360 2.00000 175 -3.5214 2.00000 176 -3.5091 2.00000 177 -3.4991 2.00000 178 -3.4264 2.00000 179 -3.4112 2.00000 180 -3.4064 2.00000 181 -3.2956 2.00000 182 -3.2729 2.00000 183 -3.2376 2.00000 184 -3.2202 2.00000 185 -3.1994 2.00000 186 -3.1784 2.00000 187 -3.1704 2.00000 188 -3.1605 2.00000 189 -3.1074 2.00000 190 -3.1014 2.00000 191 -3.0829 2.00000 192 -3.0183 2.00000 193 -3.0027 2.00000 194 -2.9430 2.00000 195 -2.9155 2.00000 196 -2.8849 2.00000 197 -2.8614 2.00000 198 -2.8156 2.00000 199 -2.7926 2.00000 200 -2.7351 2.00000 201 -2.7333 2.00000 202 -2.6831 2.00000 203 -2.5854 2.00000 204 -2.5737 2.00000 205 -2.5581 2.00000 206 -2.5443 2.00000 207 -2.5270 2.00000 208 -2.4918 2.00000 209 -2.4289 2.00000 210 -2.3789 2.00000 211 -2.3321 2.00000 212 -2.2747 2.00000 213 -2.2695 2.00000 214 -2.2591 2.00000 215 -2.2080 2.00000 216 -2.2041 2.00000 217 -2.2003 2.00000 218 -2.1105 2.00000 219 -2.0730 2.00000 220 -2.0266 2.00000 221 -1.9604 2.00000 222 -1.9573 2.00000 223 -1.9104 2.00000 224 -1.7970 2.00000 225 -1.7729 2.00000 226 -1.7702 2.00000 227 -1.7505 2.00000 228 -1.7065 2.00000 229 -1.5943 2.00000 230 -1.5704 2.00000 231 -1.5450 2.00000 232 -1.5247 2.00000 233 -1.5235 2.00000 234 -1.4594 2.00000 235 -1.4095 2.00000 236 -1.3974 2.00000 237 -1.3469 2.00000 238 -1.2751 2.00000 239 -1.2654 2.00000 240 -1.2603 2.00000 241 -1.2355 2.00000 242 -1.2024 2.00000 243 -1.1812 2.00000 244 -1.1763 2.00000 245 -1.1390 2.00000 246 -1.1203 2.00000 247 -1.0789 2.00000 248 -1.0726 2.00000 249 -1.0652 2.00000 250 -1.0444 2.00000 251 -1.0199 2.00000 252 -1.0042 2.00000 253 -0.9640 2.00000 254 -0.9581 2.00000 255 -0.9575 2.00000 256 -0.9123 2.00000 257 -0.9108 2.00000 258 -0.8948 2.00000 259 -0.8934 2.00000 260 -0.8884 2.00000 261 -0.8780 2.00000 262 -0.8426 2.00000 263 -0.8360 2.00000 264 -0.8095 2.00000 265 -0.7877 2.00000 266 -0.7771 2.00000 267 -0.7745 2.00000 268 -0.7199 2.00000 269 -0.7183 2.00000 270 -0.7016 2.00000 271 -0.6835 2.00000 272 -0.6819 2.00000 273 -0.6568 2.00000 274 -0.6373 2.00000 275 -0.5890 2.00000 276 -0.5662 2.00000 277 -0.5639 2.00000 278 -0.4948 2.00000 279 -0.3680 2.00000 280 -0.3525 2.00000 281 5.1795 0.00000 282 5.3973 0.00000 283 5.4481 0.00000 284 5.9799 0.00000 285 6.5478 0.00000 286 6.6569 0.00000 287 6.8744 0.00000 288 6.9401 0.00000 289 6.9518 0.00000 290 7.0992 0.00000 291 7.1147 0.00000 292 7.1412 0.00000 293 7.2764 0.00000 294 7.3487 0.00000 295 7.3709 0.00000 296 7.3757 0.00000 297 7.4044 0.00000 298 7.4465 0.00000 299 7.4516 0.00000 300 7.5392 0.00000 301 7.5764 0.00000 302 7.7347 0.00000 303 7.7407 0.00000 304 7.7613 0.00000 305 7.7917 0.00000 306 7.8392 0.00000 307 7.8421 0.00000 308 7.9080 0.00000 309 7.9144 0.00000 310 7.9415 0.00000 311 7.9750 0.00000 312 7.9876 0.00000 313 8.0350 0.00000 314 8.0518 0.00000 315 8.0733 0.00000 316 8.0823 0.00000 317 8.1404 0.00000 318 8.1412 0.00000 319 8.1790 0.00000 320 8.2422 0.00000 321 8.2460 0.00000 322 8.2607 0.00000 323 8.4024 0.00000 324 8.4060 0.00000 325 8.4338 0.00000 326 8.4518 0.00000 327 8.4912 0.00000 328 8.5031 0.00000 329 8.5721 0.00000 330 8.5857 0.00000 331 8.6247 0.00000 332 8.6909 0.00000 333 8.6938 0.00000 334 8.7371 0.00000 335 8.7421 0.00000 336 8.7736 0.00000 337 8.7932 0.00000 338 8.8021 0.00000 339 8.8185 0.00000 340 8.8394 0.00000 341 8.9005 0.00000 342 8.9057 0.00000 343 8.9219 0.00000 344 9.0272 0.00000 345 9.0515 0.00000 346 9.0521 0.00000 347 9.0561 0.00000 348 9.0971 0.00000 349 9.1362 0.00000 350 9.1994 0.00000 351 9.2391 0.00000 352 9.2422 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9918 2.00000 2 -27.9917 2.00000 3 -27.6465 2.00000 4 -27.6464 2.00000 5 -27.5518 2.00000 6 -27.5517 2.00000 7 -27.5454 2.00000 8 -27.5453 2.00000 9 -23.4768 2.00000 10 -23.4673 2.00000 11 -23.4080 2.00000 12 -23.4048 2.00000 13 -23.1159 2.00000 14 -23.1104 2.00000 15 -23.0558 2.00000 16 -23.0510 2.00000 17 -20.0190 2.00000 18 -19.9885 2.00000 19 -19.9372 2.00000 20 -19.8971 2.00000 21 -19.7720 2.00000 22 -19.7635 2.00000 23 -19.7297 2.00000 24 -19.7289 2.00000 25 -19.6807 2.00000 26 -19.6658 2.00000 27 -19.6312 2.00000 28 -19.6282 2.00000 29 -19.5576 2.00000 30 -19.5514 2.00000 31 -19.5476 2.00000 32 -19.5463 2.00000 33 -19.5246 2.00000 34 -19.4926 2.00000 35 -19.4858 2.00000 36 -19.4808 2.00000 37 -19.3077 2.00000 38 -19.2793 2.00000 39 -19.2323 2.00000 40 -19.2320 2.00000 41 -19.2162 2.00000 42 -19.2066 2.00000 43 -19.1886 2.00000 44 -19.1883 2.00000 45 -19.1785 2.00000 46 -19.1615 2.00000 47 -19.1154 2.00000 48 -19.1076 2.00000 49 -19.0970 2.00000 50 -19.0599 2.00000 51 -18.9602 2.00000 52 -18.9275 2.00000 53 -18.9225 2.00000 54 -18.9179 2.00000 55 -18.8771 2.00000 56 -18.8613 2.00000 57 -18.8606 2.00000 58 -18.8606 2.00000 59 -18.8191 2.00000 60 -18.7991 2.00000 61 -18.7637 2.00000 62 -18.7405 2.00000 63 -13.4387 2.00000 64 -13.4382 2.00000 65 -12.8755 2.00000 66 -12.8703 2.00000 67 -12.7988 2.00000 68 -12.7978 2.00000 69 -12.7306 2.00000 70 -12.7264 2.00000 71 -11.5059 2.00000 72 -11.5052 2.00000 73 -11.4981 2.00000 74 -11.4962 2.00000 75 -11.4693 2.00000 76 -11.4687 2.00000 77 -11.1850 2.00000 78 -11.1802 2.00000 79 -11.1611 2.00000 80 -11.1553 2.00000 81 -11.1538 2.00000 82 -11.1498 2.00000 83 -11.1322 2.00000 84 -11.1273 2.00000 85 -11.1010 2.00000 86 -11.0972 2.00000 87 -11.0719 2.00000 88 -11.0674 2.00000 89 -11.0477 2.00000 90 -11.0444 2.00000 91 -11.0437 2.00000 92 -11.0420 2.00000 93 -11.0326 2.00000 94 -11.0298 2.00000 95 -9.4471 2.00000 96 -9.2547 2.00000 97 -9.2374 2.00000 98 -9.0960 2.00000 99 -9.0526 2.00000 100 -8.8933 2.00000 101 -8.8884 2.00000 102 -8.7298 2.00000 103 -8.0441 2.00000 104 -7.9733 2.00000 105 -7.9135 2.00000 106 -7.7001 2.00000 107 -7.6957 2.00000 108 -7.6800 2.00000 109 -7.6420 2.00000 110 -7.6067 2.00000 111 -7.5938 2.00000 112 -7.5069 2.00000 113 -7.4915 2.00000 114 -7.4545 2.00000 115 -7.4411 2.00000 116 -7.4198 2.00000 117 -7.3907 2.00000 118 -7.3385 2.00000 119 -7.3081 2.00000 120 -7.2910 2.00000 121 -7.2830 2.00000 122 -7.1897 2.00000 123 -7.1490 2.00000 124 -7.0865 2.00000 125 -7.0386 2.00000 126 -6.9347 2.00000 127 -6.9119 2.00000 128 -6.9000 2.00000 129 -6.7507 2.00000 130 -6.7280 2.00000 131 -6.6842 2.00000 132 -6.6513 2.00000 133 -6.5902 2.00000 134 -6.5859 2.00000 135 -6.5580 2.00000 136 -6.5148 2.00000 137 -6.4009 2.00000 138 -6.3448 2.00000 139 -6.2871 2.00000 140 -6.2792 2.00000 141 -6.2691 2.00000 142 -6.1622 2.00000 143 -6.1340 2.00000 144 -6.1335 2.00000 145 -5.9498 2.00000 146 -5.9307 2.00000 147 -5.7477 2.00000 148 -5.7061 2.00000 149 -5.3595 2.00000 150 -5.2869 2.00000 151 -5.1552 2.00000 152 -5.1332 2.00000 153 -4.9794 2.00000 154 -4.8833 2.00000 155 -4.8339 2.00000 156 -4.8229 2.00000 157 -4.8011 2.00000 158 -4.6702 2.00000 159 -4.6508 2.00000 160 -4.6102 2.00000 161 -4.5814 2.00000 162 -4.5613 2.00000 163 -4.4685 2.00000 164 -4.3677 2.00000 165 -4.3130 2.00000 166 -4.2753 2.00000 167 -4.2312 2.00000 168 -4.2037 2.00000 169 -3.8154 2.00000 170 -3.8058 2.00000 171 -3.7735 2.00000 172 -3.6622 2.00000 173 -3.6081 2.00000 174 -3.5768 2.00000 175 -3.5084 2.00000 176 -3.4625 2.00000 177 -3.4068 2.00000 178 -3.3642 2.00000 179 -3.3587 2.00000 180 -3.3120 2.00000 181 -3.3028 2.00000 182 -3.2705 2.00000 183 -3.2129 2.00000 184 -3.2065 2.00000 185 -3.1955 2.00000 186 -3.1887 2.00000 187 -3.1521 2.00000 188 -3.1511 2.00000 189 -3.1312 2.00000 190 -3.1173 2.00000 191 -3.0761 2.00000 192 -3.0510 2.00000 193 -3.0452 2.00000 194 -2.9768 2.00000 195 -2.9470 2.00000 196 -2.9213 2.00000 197 -2.8953 2.00000 198 -2.8712 2.00000 199 -2.8102 2.00000 200 -2.7757 2.00000 201 -2.7446 2.00000 202 -2.6686 2.00000 203 -2.6310 2.00000 204 -2.6137 2.00000 205 -2.6114 2.00000 206 -2.6024 2.00000 207 -2.5360 2.00000 208 -2.5220 2.00000 209 -2.4012 2.00000 210 -2.3878 2.00000 211 -2.3281 2.00000 212 -2.3105 2.00000 213 -2.2462 2.00000 214 -2.2420 2.00000 215 -2.2060 2.00000 216 -2.1886 2.00000 217 -2.1497 2.00000 218 -2.0329 2.00000 219 -2.0140 2.00000 220 -2.0065 2.00000 221 -1.9631 2.00000 222 -1.9481 2.00000 223 -1.8673 2.00000 224 -1.7863 2.00000 225 -1.7600 2.00000 226 -1.7561 2.00000 227 -1.7494 2.00000 228 -1.7431 2.00000 229 -1.5648 2.00000 230 -1.5606 2.00000 231 -1.5421 2.00000 232 -1.5401 2.00000 233 -1.5170 2.00000 234 -1.4836 2.00000 235 -1.4334 2.00000 236 -1.4107 2.00000 237 -1.3363 2.00000 238 -1.3045 2.00000 239 -1.2721 2.00000 240 -1.2361 2.00000 241 -1.2078 2.00000 242 -1.1951 2.00000 243 -1.1807 2.00000 244 -1.1787 2.00000 245 -1.1484 2.00000 246 -1.1159 2.00000 247 -1.0859 2.00000 248 -1.0702 2.00000 249 -1.0503 2.00000 250 -1.0379 2.00000 251 -1.0057 2.00000 252 -0.9960 2.00000 253 -0.9718 2.00000 254 -0.9502 2.00000 255 -0.9435 2.00000 256 -0.9307 2.00000 257 -0.9141 2.00000 258 -0.9128 2.00000 259 -0.9006 2.00000 260 -0.8942 2.00000 261 -0.8691 2.00000 262 -0.8626 2.00000 263 -0.8470 2.00000 264 -0.8318 2.00000 265 -0.8108 2.00000 266 -0.7952 2.00000 267 -0.7544 2.00000 268 -0.7534 2.00000 269 -0.7380 2.00000 270 -0.7253 2.00000 271 -0.7243 2.00000 272 -0.6630 2.00000 273 -0.6538 2.00000 274 -0.6472 2.00000 275 -0.5763 2.00000 276 -0.5707 2.00000 277 -0.5546 2.00000 278 -0.5367 2.00000 279 -0.3663 2.00000 280 -0.3413 2.00000 281 5.2188 0.00000 282 5.4643 0.00000 283 6.2212 0.00000 284 6.2281 0.00000 285 6.3474 0.00000 286 6.4414 0.00000 287 6.5685 0.00000 288 6.7758 0.00000 289 6.7994 0.00000 290 6.8755 0.00000 291 7.0253 0.00000 292 7.0676 0.00000 293 7.1195 0.00000 294 7.1407 0.00000 295 7.2728 0.00000 296 7.3245 0.00000 297 7.3280 0.00000 298 7.3509 0.00000 299 7.3690 0.00000 300 7.6069 0.00000 301 7.6161 0.00000 302 7.6337 0.00000 303 7.7295 0.00000 304 7.7629 0.00000 305 7.7772 0.00000 306 7.8268 0.00000 307 7.8731 0.00000 308 7.9302 0.00000 309 7.9535 0.00000 310 8.0392 0.00000 311 8.0393 0.00000 312 8.0582 0.00000 313 8.0759 0.00000 314 8.0816 0.00000 315 8.1178 0.00000 316 8.1792 0.00000 317 8.2209 0.00000 318 8.2423 0.00000 319 8.2456 0.00000 320 8.2858 0.00000 321 8.3304 0.00000 322 8.3915 0.00000 323 8.3993 0.00000 324 8.4159 0.00000 325 8.4907 0.00000 326 8.5149 0.00000 327 8.5391 0.00000 328 8.5499 0.00000 329 8.5521 0.00000 330 8.5839 0.00000 331 8.5900 0.00000 332 8.7465 0.00000 333 8.7580 0.00000 334 8.7622 0.00000 335 8.7885 0.00000 336 8.7958 0.00000 337 8.8287 0.00000 338 8.8775 0.00000 339 8.8828 0.00000 340 8.9031 0.00000 341 8.9094 0.00000 342 8.9303 0.00000 343 8.9834 0.00000 344 8.9869 0.00000 345 9.0744 0.00000 346 9.0823 0.00000 347 9.1002 0.00000 348 9.1168 0.00000 349 9.1285 0.00000 350 9.1301 0.00000 351 9.2353 0.00000 352 9.2767 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9918 2.00000 2 -27.9917 2.00000 3 -27.6464 2.00000 4 -27.6464 2.00000 5 -27.5517 2.00000 6 -27.5517 2.00000 7 -27.5454 2.00000 8 -27.5454 2.00000 9 -23.4761 2.00000 10 -23.4681 2.00000 11 -23.4089 2.00000 12 -23.4039 2.00000 13 -23.1165 2.00000 14 -23.1099 2.00000 15 -23.0553 2.00000 16 -23.0516 2.00000 17 -20.0188 2.00000 18 -19.9889 2.00000 19 -19.9372 2.00000 20 -19.8976 2.00000 21 -19.7694 2.00000 22 -19.7625 2.00000 23 -19.7321 2.00000 24 -19.7307 2.00000 25 -19.6792 2.00000 26 -19.6663 2.00000 27 -19.6313 2.00000 28 -19.6299 2.00000 29 -19.5584 2.00000 30 -19.5529 2.00000 31 -19.5473 2.00000 32 -19.5446 2.00000 33 -19.5235 2.00000 34 -19.4930 2.00000 35 -19.4894 2.00000 36 -19.4775 2.00000 37 -19.3042 2.00000 38 -19.2825 2.00000 39 -19.2369 2.00000 40 -19.2271 2.00000 41 -19.2180 2.00000 42 -19.2078 2.00000 43 -19.1915 2.00000 44 -19.1855 2.00000 45 -19.1774 2.00000 46 -19.1634 2.00000 47 -19.1119 2.00000 48 -19.1100 2.00000 49 -19.0895 2.00000 50 -19.0654 2.00000 51 -18.9617 2.00000 52 -18.9276 2.00000 53 -18.9216 2.00000 54 -18.9183 2.00000 55 -18.8777 2.00000 56 -18.8619 2.00000 57 -18.8606 2.00000 58 -18.8590 2.00000 59 -18.8192 2.00000 60 -18.7993 2.00000 61 -18.7638 2.00000 62 -18.7406 2.00000 63 -13.4386 2.00000 64 -13.4383 2.00000 65 -12.8731 2.00000 66 -12.8727 2.00000 67 -12.7986 2.00000 68 -12.7979 2.00000 69 -12.7284 2.00000 70 -12.7283 2.00000 71 -11.5059 2.00000 72 -11.5055 2.00000 73 -11.4975 2.00000 74 -11.4967 2.00000 75 -11.4691 2.00000 76 -11.4689 2.00000 77 -11.1829 2.00000 78 -11.1829 2.00000 79 -11.1607 2.00000 80 -11.1603 2.00000 81 -11.1487 2.00000 82 -11.1485 2.00000 83 -11.1312 2.00000 84 -11.1309 2.00000 85 -11.0988 2.00000 86 -11.0987 2.00000 87 -11.0697 2.00000 88 -11.0695 2.00000 89 -11.0463 2.00000 90 -11.0460 2.00000 91 -11.0432 2.00000 92 -11.0430 2.00000 93 -11.0311 2.00000 94 -11.0310 2.00000 95 -9.4474 2.00000 96 -9.2539 2.00000 97 -9.2354 2.00000 98 -9.0894 2.00000 99 -9.0547 2.00000 100 -8.9038 2.00000 101 -8.8891 2.00000 102 -8.7256 2.00000 103 -8.0423 2.00000 104 -7.9761 2.00000 105 -7.9115 2.00000 106 -7.7068 2.00000 107 -7.7061 2.00000 108 -7.6598 2.00000 109 -7.6412 2.00000 110 -7.6044 2.00000 111 -7.5733 2.00000 112 -7.5667 2.00000 113 -7.5074 2.00000 114 -7.4395 2.00000 115 -7.4192 2.00000 116 -7.3893 2.00000 117 -7.3791 2.00000 118 -7.3644 2.00000 119 -7.3018 2.00000 120 -7.2833 2.00000 121 -7.2779 2.00000 122 -7.1943 2.00000 123 -7.1618 2.00000 124 -7.0844 2.00000 125 -7.0573 2.00000 126 -6.9265 2.00000 127 -6.9013 2.00000 128 -6.8931 2.00000 129 -6.7665 2.00000 130 -6.7340 2.00000 131 -6.6892 2.00000 132 -6.6769 2.00000 133 -6.5845 2.00000 134 -6.5559 2.00000 135 -6.5509 2.00000 136 -6.5431 2.00000 137 -6.3832 2.00000 138 -6.3085 2.00000 139 -6.3047 2.00000 140 -6.2929 2.00000 141 -6.2651 2.00000 142 -6.1547 2.00000 143 -6.1498 2.00000 144 -6.1340 2.00000 145 -5.9447 2.00000 146 -5.9341 2.00000 147 -5.7356 2.00000 148 -5.7193 2.00000 149 -5.3349 2.00000 150 -5.2969 2.00000 151 -5.1613 2.00000 152 -5.1530 2.00000 153 -4.9341 2.00000 154 -4.9330 2.00000 155 -4.8335 2.00000 156 -4.8027 2.00000 157 -4.7619 2.00000 158 -4.7333 2.00000 159 -4.6166 2.00000 160 -4.5971 2.00000 161 -4.5957 2.00000 162 -4.5689 2.00000 163 -4.4310 2.00000 164 -4.4207 2.00000 165 -4.3116 2.00000 166 -4.2821 2.00000 167 -4.2363 2.00000 168 -4.1981 2.00000 169 -3.8207 2.00000 170 -3.8100 2.00000 171 -3.7661 2.00000 172 -3.6493 2.00000 173 -3.5973 2.00000 174 -3.5953 2.00000 175 -3.5191 2.00000 176 -3.4481 2.00000 177 -3.3877 2.00000 178 -3.3557 2.00000 179 -3.3518 2.00000 180 -3.3411 2.00000 181 -3.3206 2.00000 182 -3.2543 2.00000 183 -3.2306 2.00000 184 -3.2153 2.00000 185 -3.1958 2.00000 186 -3.1802 2.00000 187 -3.1676 2.00000 188 -3.1350 2.00000 189 -3.1197 2.00000 190 -3.1044 2.00000 191 -3.0743 2.00000 192 -3.0599 2.00000 193 -3.0419 2.00000 194 -2.9593 2.00000 195 -2.9406 2.00000 196 -2.9201 2.00000 197 -2.8805 2.00000 198 -2.8647 2.00000 199 -2.7868 2.00000 200 -2.7812 2.00000 201 -2.7436 2.00000 202 -2.7361 2.00000 203 -2.6350 2.00000 204 -2.6303 2.00000 205 -2.6065 2.00000 206 -2.5825 2.00000 207 -2.5383 2.00000 208 -2.5286 2.00000 209 -2.3937 2.00000 210 -2.3616 2.00000 211 -2.3260 2.00000 212 -2.3067 2.00000 213 -2.2590 2.00000 214 -2.2510 2.00000 215 -2.1904 2.00000 216 -2.1826 2.00000 217 -2.1653 2.00000 218 -2.0485 2.00000 219 -2.0424 2.00000 220 -1.9722 2.00000 221 -1.9561 2.00000 222 -1.9555 2.00000 223 -1.8740 2.00000 224 -1.7776 2.00000 225 -1.7747 2.00000 226 -1.7656 2.00000 227 -1.7567 2.00000 228 -1.7433 2.00000 229 -1.5695 2.00000 230 -1.5535 2.00000 231 -1.5468 2.00000 232 -1.5365 2.00000 233 -1.4928 2.00000 234 -1.4791 2.00000 235 -1.4378 2.00000 236 -1.4034 2.00000 237 -1.3393 2.00000 238 -1.3157 2.00000 239 -1.2697 2.00000 240 -1.2315 2.00000 241 -1.2107 2.00000 242 -1.1938 2.00000 243 -1.1839 2.00000 244 -1.1788 2.00000 245 -1.1325 2.00000 246 -1.1288 2.00000 247 -1.1004 2.00000 248 -1.0560 2.00000 249 -1.0558 2.00000 250 -1.0266 2.00000 251 -1.0036 2.00000 252 -0.9951 2.00000 253 -0.9887 2.00000 254 -0.9856 2.00000 255 -0.9499 2.00000 256 -0.9365 2.00000 257 -0.9097 2.00000 258 -0.8962 2.00000 259 -0.8959 2.00000 260 -0.8789 2.00000 261 -0.8598 2.00000 262 -0.8424 2.00000 263 -0.8232 2.00000 264 -0.8191 2.00000 265 -0.8045 2.00000 266 -0.7940 2.00000 267 -0.7909 2.00000 268 -0.7658 2.00000 269 -0.7280 2.00000 270 -0.7267 2.00000 271 -0.7146 2.00000 272 -0.6817 2.00000 273 -0.6570 2.00000 274 -0.6498 2.00000 275 -0.6025 2.00000 276 -0.5797 2.00000 277 -0.5659 2.00000 278 -0.4847 2.00000 279 -0.3673 2.00000 280 -0.3584 2.00000 281 5.3860 0.00000 282 5.6966 0.00000 283 5.8003 0.00000 284 5.8746 0.00000 285 6.4038 0.00000 286 6.4752 0.00000 287 6.6184 0.00000 288 6.7486 0.00000 289 6.7568 0.00000 290 6.9025 0.00000 291 7.0904 0.00000 292 7.0987 0.00000 293 7.1678 0.00000 294 7.2732 0.00000 295 7.3007 0.00000 296 7.3677 0.00000 297 7.3713 0.00000 298 7.4634 0.00000 299 7.5124 0.00000 300 7.5174 0.00000 301 7.5887 0.00000 302 7.6435 0.00000 303 7.6533 0.00000 304 7.7911 0.00000 305 7.8254 0.00000 306 7.8350 0.00000 307 7.8861 0.00000 308 7.9129 0.00000 309 7.9215 0.00000 310 7.9549 0.00000 311 8.0314 0.00000 312 8.0368 0.00000 313 8.0630 0.00000 314 8.1106 0.00000 315 8.1257 0.00000 316 8.1629 0.00000 317 8.1980 0.00000 318 8.2083 0.00000 319 8.2518 0.00000 320 8.2576 0.00000 321 8.3705 0.00000 322 8.3753 0.00000 323 8.4060 0.00000 324 8.4249 0.00000 325 8.4662 0.00000 326 8.4703 0.00000 327 8.5082 0.00000 328 8.5223 0.00000 329 8.5445 0.00000 330 8.5739 0.00000 331 8.6313 0.00000 332 8.6335 0.00000 333 8.6745 0.00000 334 8.7108 0.00000 335 8.7664 0.00000 336 8.7951 0.00000 337 8.8096 0.00000 338 8.8137 0.00000 339 8.8509 0.00000 340 8.9227 0.00000 341 8.9392 0.00000 342 8.9897 0.00000 343 9.0467 0.00000 344 9.0471 0.00000 345 9.0930 0.00000 346 9.1037 0.00000 347 9.1522 0.00000 348 9.1563 0.00000 349 9.1681 0.00000 350 9.1857 0.00000 351 9.1949 0.00000 352 9.2725 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9918 2.00000 2 -27.9918 2.00000 3 -27.6465 2.00000 4 -27.6464 2.00000 5 -27.5518 2.00000 6 -27.5517 2.00000 7 -27.5454 2.00000 8 -27.5453 2.00000 9 -23.4753 2.00000 10 -23.4689 2.00000 11 -23.4098 2.00000 12 -23.4031 2.00000 13 -23.1170 2.00000 14 -23.1094 2.00000 15 -23.0548 2.00000 16 -23.0522 2.00000 17 -20.0194 2.00000 18 -19.9882 2.00000 19 -19.9376 2.00000 20 -19.8970 2.00000 21 -19.7669 2.00000 22 -19.7632 2.00000 23 -19.7354 2.00000 24 -19.7311 2.00000 25 -19.6765 2.00000 26 -19.6668 2.00000 27 -19.6319 2.00000 28 -19.6307 2.00000 29 -19.5575 2.00000 30 -19.5539 2.00000 31 -19.5516 2.00000 32 -19.5397 2.00000 33 -19.5232 2.00000 34 -19.4962 2.00000 35 -19.4894 2.00000 36 -19.4752 2.00000 37 -19.3002 2.00000 38 -19.2847 2.00000 39 -19.2426 2.00000 40 -19.2219 2.00000 41 -19.2203 2.00000 42 -19.2087 2.00000 43 -19.1940 2.00000 44 -19.1806 2.00000 45 -19.1778 2.00000 46 -19.1662 2.00000 47 -19.1150 2.00000 48 -19.1012 2.00000 49 -19.0868 2.00000 50 -19.0707 2.00000 51 -18.9609 2.00000 52 -18.9276 2.00000 53 -18.9227 2.00000 54 -18.9188 2.00000 55 -18.8784 2.00000 56 -18.8625 2.00000 57 -18.8589 2.00000 58 -18.8589 2.00000 59 -18.8190 2.00000 60 -18.7994 2.00000 61 -18.7639 2.00000 62 -18.7407 2.00000 63 -13.4391 2.00000 64 -13.4379 2.00000 65 -12.8751 2.00000 66 -12.8707 2.00000 67 -12.7995 2.00000 68 -12.7968 2.00000 69 -12.7306 2.00000 70 -12.7261 2.00000 71 -11.5059 2.00000 72 -11.5056 2.00000 73 -11.4989 2.00000 74 -11.4954 2.00000 75 -11.4691 2.00000 76 -11.4689 2.00000 77 -11.1849 2.00000 78 -11.1803 2.00000 79 -11.1607 2.00000 80 -11.1562 2.00000 81 -11.1544 2.00000 82 -11.1493 2.00000 83 -11.1332 2.00000 84 -11.1267 2.00000 85 -11.1005 2.00000 86 -11.0982 2.00000 87 -11.0723 2.00000 88 -11.0669 2.00000 89 -11.0480 2.00000 90 -11.0443 2.00000 91 -11.0440 2.00000 92 -11.0417 2.00000 93 -11.0325 2.00000 94 -11.0296 2.00000 95 -9.4477 2.00000 96 -9.2520 2.00000 97 -9.2329 2.00000 98 -9.0803 2.00000 99 -9.0619 2.00000 100 -8.9052 2.00000 101 -8.8979 2.00000 102 -8.7207 2.00000 103 -8.0450 2.00000 104 -7.9726 2.00000 105 -7.9103 2.00000 106 -7.7256 2.00000 107 -7.6902 2.00000 108 -7.6707 2.00000 109 -7.6369 2.00000 110 -7.6125 2.00000 111 -7.5960 2.00000 112 -7.5076 2.00000 113 -7.5017 2.00000 114 -7.4472 2.00000 115 -7.4410 2.00000 116 -7.4033 2.00000 117 -7.3838 2.00000 118 -7.3226 2.00000 119 -7.2946 2.00000 120 -7.2939 2.00000 121 -7.2800 2.00000 122 -7.1878 2.00000 123 -7.1834 2.00000 124 -7.1035 2.00000 125 -7.0362 2.00000 126 -6.9164 2.00000 127 -6.8985 2.00000 128 -6.8843 2.00000 129 -6.7846 2.00000 130 -6.7580 2.00000 131 -6.6758 2.00000 132 -6.6346 2.00000 133 -6.6269 2.00000 134 -6.6213 2.00000 135 -6.5284 2.00000 136 -6.5055 2.00000 137 -6.3646 2.00000 138 -6.3095 2.00000 139 -6.3062 2.00000 140 -6.2918 2.00000 141 -6.2642 2.00000 142 -6.1804 2.00000 143 -6.1331 2.00000 144 -6.1313 2.00000 145 -5.9602 2.00000 146 -5.9145 2.00000 147 -5.7351 2.00000 148 -5.7269 2.00000 149 -5.3486 2.00000 150 -5.2396 2.00000 151 -5.1993 2.00000 152 -5.1492 2.00000 153 -4.9572 2.00000 154 -4.9255 2.00000 155 -4.8317 2.00000 156 -4.8142 2.00000 157 -4.7865 2.00000 158 -4.6658 2.00000 159 -4.6341 2.00000 160 -4.5939 2.00000 161 -4.5842 2.00000 162 -4.5753 2.00000 163 -4.4732 2.00000 164 -4.4062 2.00000 165 -4.3056 2.00000 166 -4.2902 2.00000 167 -4.2315 2.00000 168 -4.2041 2.00000 169 -3.8134 2.00000 170 -3.8102 2.00000 171 -3.7791 2.00000 172 -3.6441 2.00000 173 -3.6189 2.00000 174 -3.5776 2.00000 175 -3.4872 2.00000 176 -3.4396 2.00000 177 -3.3874 2.00000 178 -3.3765 2.00000 179 -3.3478 2.00000 180 -3.3341 2.00000 181 -3.3146 2.00000 182 -3.2766 2.00000 183 -3.2396 2.00000 184 -3.2124 2.00000 185 -3.1804 2.00000 186 -3.1693 2.00000 187 -3.1628 2.00000 188 -3.1223 2.00000 189 -3.1178 2.00000 190 -3.1012 2.00000 191 -3.0898 2.00000 192 -3.0557 2.00000 193 -3.0385 2.00000 194 -2.9875 2.00000 195 -2.9557 2.00000 196 -2.9434 2.00000 197 -2.8756 2.00000 198 -2.8340 2.00000 199 -2.7979 2.00000 200 -2.7693 2.00000 201 -2.7345 2.00000 202 -2.7236 2.00000 203 -2.6385 2.00000 204 -2.6299 2.00000 205 -2.6146 2.00000 206 -2.5695 2.00000 207 -2.5338 2.00000 208 -2.5204 2.00000 209 -2.4315 2.00000 210 -2.3489 2.00000 211 -2.3174 2.00000 212 -2.3034 2.00000 213 -2.2724 2.00000 214 -2.2453 2.00000 215 -2.2005 2.00000 216 -2.1715 2.00000 217 -2.1614 2.00000 218 -2.0613 2.00000 219 -2.0042 2.00000 220 -1.9961 2.00000 221 -1.9670 2.00000 222 -1.9642 2.00000 223 -1.8772 2.00000 224 -1.7939 2.00000 225 -1.7690 2.00000 226 -1.7684 2.00000 227 -1.7604 2.00000 228 -1.7451 2.00000 229 -1.5652 2.00000 230 -1.5508 2.00000 231 -1.5451 2.00000 232 -1.5363 2.00000 233 -1.4808 2.00000 234 -1.4771 2.00000 235 -1.4298 2.00000 236 -1.3992 2.00000 237 -1.3421 2.00000 238 -1.3032 2.00000 239 -1.2656 2.00000 240 -1.2589 2.00000 241 -1.2207 2.00000 242 -1.2142 2.00000 243 -1.1864 2.00000 244 -1.1831 2.00000 245 -1.1558 2.00000 246 -1.1346 2.00000 247 -1.0790 2.00000 248 -1.0712 2.00000 249 -1.0428 2.00000 250 -1.0179 2.00000 251 -1.0032 2.00000 252 -0.9975 2.00000 253 -0.9536 2.00000 254 -0.9536 2.00000 255 -0.9331 2.00000 256 -0.9210 2.00000 257 -0.9177 2.00000 258 -0.9162 2.00000 259 -0.8955 2.00000 260 -0.8672 2.00000 261 -0.8669 2.00000 262 -0.8641 2.00000 263 -0.8553 2.00000 264 -0.8240 2.00000 265 -0.8210 2.00000 266 -0.7863 2.00000 267 -0.7650 2.00000 268 -0.7419 2.00000 269 -0.7343 2.00000 270 -0.7229 2.00000 271 -0.7148 2.00000 272 -0.6802 2.00000 273 -0.6549 2.00000 274 -0.6544 2.00000 275 -0.6197 2.00000 276 -0.5966 2.00000 277 -0.5585 2.00000 278 -0.4900 2.00000 279 -0.3568 2.00000 280 -0.3567 2.00000 281 5.4709 0.00000 282 5.7201 0.00000 283 5.9486 0.00000 284 5.9948 0.00000 285 6.0495 0.00000 286 6.2252 0.00000 287 6.3582 0.00000 288 6.7144 0.00000 289 6.9963 0.00000 290 7.0137 0.00000 291 7.1546 0.00000 292 7.2188 0.00000 293 7.2348 0.00000 294 7.2838 0.00000 295 7.3348 0.00000 296 7.3774 0.00000 297 7.3954 0.00000 298 7.3969 0.00000 299 7.4542 0.00000 300 7.5828 0.00000 301 7.6170 0.00000 302 7.6669 0.00000 303 7.7627 0.00000 304 7.7687 0.00000 305 7.7840 0.00000 306 7.8502 0.00000 307 7.8883 0.00000 308 7.8993 0.00000 309 7.9015 0.00000 310 7.9889 0.00000 311 8.0098 0.00000 312 8.0524 0.00000 313 8.0823 0.00000 314 8.1204 0.00000 315 8.1337 0.00000 316 8.1513 0.00000 317 8.1536 0.00000 318 8.2285 0.00000 319 8.2299 0.00000 320 8.2721 0.00000 321 8.2977 0.00000 322 8.3343 0.00000 323 8.3690 0.00000 324 8.3757 0.00000 325 8.4182 0.00000 326 8.4337 0.00000 327 8.4645 0.00000 328 8.5476 0.00000 329 8.5700 0.00000 330 8.6067 0.00000 331 8.6252 0.00000 332 8.6661 0.00000 333 8.7116 0.00000 334 8.7638 0.00000 335 8.7718 0.00000 336 8.7824 0.00000 337 8.8033 0.00000 338 8.8584 0.00000 339 8.8726 0.00000 340 8.8891 0.00000 341 8.9117 0.00000 342 8.9183 0.00000 343 8.9417 0.00000 344 9.0460 0.00000 345 9.0556 0.00000 346 9.1039 0.00000 347 9.1808 0.00000 348 9.2144 0.00000 349 9.2182 0.00000 350 9.2303 0.00000 351 9.2597 0.00000 352 9.2645 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.150 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.150 -2.160 0.000 -0.001 -0.002 0.000 -0.001 -0.001 0.000 0.000 -16.727 0.000 -0.000 -16.481 0.000 -0.000 -0.001 -0.001 0.000 -16.730 0.001 0.000 -16.484 0.001 -0.001 -0.002 -0.000 0.001 -16.729 -0.000 0.001 -16.483 0.000 0.000 -16.481 0.000 -0.000 -16.232 0.000 -0.000 -0.001 -0.001 0.000 -16.484 0.001 0.000 -16.235 0.001 -0.001 -0.001 -0.000 0.001 -16.483 -0.000 0.001 -16.233 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.082 0.017 0.000 -0.071 -0.003 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.393 0.000 0.000 -1.365 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.017 0.082 0.000 3.228 0.003 0.000 -1.235 0.006 0.000 0.000 0.033 -0.014 -0.005 -0.026 0.017 0.000 0.003 3.330 0.000 0.006 -1.320 0.000 0.000 -0.019 -0.009 -0.010 0.000 0.000 -1.365 0.000 0.000 1.348 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.071 0.000 -1.235 0.006 0.000 1.251 -0.016 0.000 0.000 -0.027 0.014 0.004 0.026 -0.003 0.000 0.006 -1.320 0.000 -0.016 1.320 0.000 0.000 0.014 0.009 0.011 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.019 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.004 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2996272 Edisp (eV): -12.70574 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.21016 1160.21016 1160.21016 Ewald -5424.42562 -8317.27850 -7302.09802 0.00000 -0.00000 400.53721 Hartree 5828.07568 3881.36786 4328.85523 0.00001 0.00002 266.75157 E(xc) -2509.70129 -2514.22808 -2510.95468 0.00014 0.00002 1.24529 Local -8693.10463 -4062.09161 -5321.86872 0.00178 -0.00002 -643.59317 n-local -688.19508 -696.72659 -688.58236 -0.01463 -0.00019 -1.83633 augment 157.26237 170.35910 156.22591 -0.00195 0.00007 -0.69438 Kinetic 10183.46992 10393.13486 10191.55093 0.06248 0.00108 -22.73967 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82638 -14.89047 -13.59521 -0.00000 0.00000 0.32353 ------------------------------------------------------------------------------------- Total -0.23486 -0.14328 -0.25675 0.00000 0.00000 -0.00595 in kB -0.25283 -0.15424 -0.27640 0.00000 0.00000 -0.00641 external pressure = -0.23 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.29 direct lattice vectors reciprocal lattice vectors 19.741889934 0.000000000 -0.103862220 0.050678088 -0.062522672 0.004633455 9.870944967 7.997099027 -0.051931110 0.000000000 0.125045344 0.000000000 -0.862305161 0.000000000 9.431401500 0.000558087 0.000000000 0.106079806 length of vectors 19.742163142 12.704008983 9.470739382 0.080615272 0.125045344 0.106081274 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.144E-04 0.498E+02 0.128E+03 -.335E-11 -.503E+02 0.595E+00 0.000E+00 0.484E+00 -.798E-03 -.152E-06 0.270E-02 0.128E+03 -.144E-04 -.498E+02 -.128E+03 0.271E-11 0.503E+02 -.595E+00 0.000E+00 -.484E+00 0.798E-03 0.152E-06 -.270E-02 -.134E+03 -.157E-05 0.579E+02 0.133E+03 0.752E-11 -.582E+02 0.668E+00 0.000E+00 0.196E+00 0.167E-02 0.273E-06 -.327E-02 0.134E+03 0.157E-05 -.579E+02 -.133E+03 -.594E-12 0.582E+02 -.668E+00 0.000E+00 -.196E+00 -.167E-02 -.273E-06 0.327E-02 -.356E+02 -.767E+02 -.642E+02 0.350E+02 0.761E+02 0.647E+02 0.489E+00 0.580E+00 -.463E+00 0.942E-03 0.551E-03 0.342E-02 0.356E+02 -.767E+02 0.642E+02 -.350E+02 0.761E+02 -.647E+02 -.489E+00 0.580E+00 0.463E+00 -.942E-03 0.551E-03 -.342E-02 0.356E+02 0.767E+02 0.642E+02 -.350E+02 -.761E+02 -.647E+02 -.489E+00 -.580E+00 0.463E+00 -.942E-03 -.551E-03 -.342E-02 -.356E+02 0.767E+02 -.642E+02 0.350E+02 -.761E+02 0.647E+02 0.489E+00 -.580E+00 -.463E+00 0.942E-03 -.551E-03 0.342E-02 -.733E-12 0.255E-13 -.211E-11 0.645E-12 0.141E-11 0.249E-12 -.126E-28 0.000E+00 0.000E+00 0.278E-12 -.186E-12 0.517E-12 0.310E-13 0.108E-12 0.165E-13 0.187E-12 -.201E-11 0.924E-13 -.379E-28 0.000E+00 0.101E-27 0.954E-12 0.688E-12 0.217E-12 -.645E-13 -.150E-13 -.260E-13 -.966E-12 0.620E-12 0.579E-12 -.757E-28 0.000E+00 0.000E+00 -.152E-11 0.144E-12 0.235E-12 -.401E-12 -.417E-12 0.187E-11 -.255E-12 -.292E-12 -.612E-14 0.133E-27 0.000E+00 0.000E+00 0.113E-11 0.120E-12 0.564E-12 -.153E+01 0.151E+01 0.325E+01 0.150E+01 -.135E+01 -.368E+01 0.403E-01 -.135E+00 0.421E+00 -.130E-03 0.463E-04 -.215E-03 0.153E+01 0.151E+01 -.325E+01 -.150E+01 -.135E+01 0.368E+01 -.403E-01 -.135E+00 -.421E+00 0.130E-03 0.464E-04 0.215E-03 0.153E+01 -.151E+01 -.325E+01 -.150E+01 0.135E+01 0.368E+01 -.403E-01 0.135E+00 -.421E+00 0.130E-03 -.463E-04 0.215E-03 -.153E+01 -.151E+01 0.325E+01 0.150E+01 0.135E+01 -.368E+01 0.403E-01 0.135E+00 0.421E+00 -.130E-03 -.464E-04 -.215E-03 -.557E+02 -.999E-01 -.324E+01 0.547E+02 -.166E+01 0.403E+01 0.102E+01 0.178E+01 -.804E+00 0.496E-02 0.170E-02 -.946E-03 0.557E+02 -.999E-01 0.324E+01 -.547E+02 -.166E+01 -.403E+01 -.102E+01 0.178E+01 0.804E+00 -.496E-02 0.170E-02 0.946E-03 0.557E+02 0.999E-01 0.324E+01 -.547E+02 0.166E+01 -.403E+01 -.102E+01 -.178E+01 0.804E+00 -.496E-02 -.170E-02 0.946E-03 -.557E+02 0.999E-01 -.324E+01 0.547E+02 0.166E+01 0.403E+01 0.102E+01 -.178E+01 -.804E+00 0.496E-02 -.170E-02 -.946E-03 0.482E+02 0.238E+01 0.105E+02 -.507E+02 -.119E+01 -.103E+02 0.239E+01 -.117E+01 -.168E+00 -.139E-02 0.832E-03 0.132E-02 -.482E+02 0.238E+01 -.105E+02 0.507E+02 -.119E+01 0.103E+02 -.239E+01 -.117E+01 0.168E+00 0.139E-02 0.832E-03 -.132E-02 -.482E+02 -.238E+01 -.105E+02 0.507E+02 0.119E+01 0.103E+02 -.239E+01 0.117E+01 0.168E+00 0.139E-02 -.832E-03 -.132E-02 0.482E+02 -.238E+01 0.105E+02 -.507E+02 0.119E+01 -.103E+02 0.239E+01 0.117E+01 -.168E+00 -.139E-02 -.832E-03 0.132E-02 0.135E+02 -.751E-05 -.538E+02 -.140E+02 0.175E-11 0.541E+02 0.402E+00 0.000E+00 -.223E+00 0.659E-02 0.694E-06 -.379E-02 -.135E+02 0.751E-05 0.538E+02 0.140E+02 -.232E-11 -.541E+02 -.402E+00 0.000E+00 0.223E+00 -.659E-02 -.694E-06 0.379E-02 0.315E+02 -.152E-05 0.742E+02 -.321E+02 0.273E-11 -.747E+02 0.603E+00 0.000E+00 0.566E+00 0.285E-02 0.313E-06 -.485E-02 -.315E+02 0.152E-05 -.742E+02 0.321E+02 -.314E-11 0.747E+02 -.603E+00 0.000E+00 -.566E+00 -.285E-02 -.313E-06 0.485E-02 0.192E+02 -.785E+02 0.291E+02 -.195E+02 0.787E+02 -.295E+02 0.289E+00 -.141E+00 0.331E+00 -.458E-03 0.125E-02 0.296E-02 -.192E+02 -.785E+02 -.291E+02 0.195E+02 0.787E+02 0.295E+02 -.289E+00 -.141E+00 -.331E+00 0.459E-03 0.125E-02 -.296E-02 -.192E+02 0.785E+02 -.291E+02 0.195E+02 -.787E+02 0.295E+02 -.289E+00 0.141E+00 -.331E+00 0.458E-03 -.125E-02 -.296E-02 0.192E+02 0.785E+02 0.291E+02 -.195E+02 -.787E+02 -.295E+02 0.289E+00 0.141E+00 0.331E+00 -.459E-03 -.125E-02 0.296E-02 0.256E+02 -.217E+03 0.964E+02 -.356E+02 0.252E+03 -.116E+03 0.101E+02 -.356E+02 0.196E+02 0.599E-02 0.108E-02 0.121E-02 -.256E+02 -.217E+03 -.964E+02 0.356E+02 0.252E+03 0.116E+03 -.101E+02 -.356E+02 -.196E+02 -.599E-02 0.108E-02 -.121E-02 -.256E+02 0.217E+03 -.964E+02 0.356E+02 -.252E+03 0.116E+03 -.101E+02 0.356E+02 -.196E+02 -.599E-02 -.108E-02 -.121E-02 0.256E+02 0.217E+03 0.964E+02 -.356E+02 -.252E+03 -.116E+03 0.101E+02 0.356E+02 0.196E+02 0.599E-02 -.108E-02 0.121E-02 0.606E+01 0.226E+03 0.113E+03 -.148E+02 -.262E+03 -.135E+03 0.872E+01 0.361E+02 0.219E+02 0.613E-02 -.748E-02 -.620E-02 -.606E+01 0.226E+03 -.113E+03 0.148E+02 -.262E+03 0.135E+03 -.872E+01 0.361E+02 -.219E+02 -.613E-02 -.748E-02 0.620E-02 -.606E+01 -.226E+03 -.113E+03 0.148E+02 0.262E+03 0.135E+03 -.872E+01 -.361E+02 -.219E+02 -.613E-02 0.748E-02 0.620E-02 0.606E+01 -.226E+03 0.113E+03 -.148E+02 0.262E+03 -.135E+03 0.872E+01 -.361E+02 0.219E+02 0.613E-02 0.748E-02 -.620E-02 0.347E+02 0.439E+01 -.235E+03 -.491E+02 -.527E+01 0.277E+03 0.145E+02 0.861E+00 -.416E+02 -.275E-02 -.353E-02 0.104E-01 -.347E+02 0.439E+01 0.235E+03 0.491E+02 -.527E+01 -.277E+03 -.145E+02 0.861E+00 0.416E+02 0.275E-02 -.353E-02 -.104E-01 -.347E+02 -.439E+01 0.235E+03 0.491E+02 0.527E+01 -.277E+03 -.145E+02 -.861E+00 0.416E+02 0.275E-02 0.353E-02 -.104E-01 0.347E+02 -.439E+01 -.235E+03 -.491E+02 0.527E+01 0.277E+03 0.145E+02 -.861E+00 -.416E+02 -.275E-02 0.353E-02 0.104E-01 -.125E+02 -.201E+03 0.106E+03 0.424E+01 0.235E+03 -.123E+03 0.833E+01 -.340E+02 0.176E+02 0.608E-02 0.138E-01 -.389E-02 0.125E+02 -.201E+03 -.106E+03 -.424E+01 0.235E+03 0.123E+03 -.833E+01 -.340E+02 -.176E+02 -.608E-02 0.138E-01 0.389E-02 0.125E+02 0.201E+03 -.106E+03 -.424E+01 -.235E+03 0.123E+03 -.833E+01 0.340E+02 -.176E+02 -.608E-02 -.138E-01 0.389E-02 -.125E+02 0.201E+03 0.106E+03 0.424E+01 -.235E+03 -.123E+03 0.833E+01 0.340E+02 0.176E+02 0.608E-02 -.138E-01 -.389E-02 0.146E+02 0.195E+03 0.107E+03 -.254E+02 -.228E+03 -.125E+03 0.109E+02 0.325E+02 0.176E+02 0.497E-03 0.348E-02 -.532E-02 -.146E+02 0.195E+03 -.107E+03 0.254E+02 -.228E+03 0.125E+03 -.109E+02 0.325E+02 -.176E+02 -.497E-03 0.348E-02 0.532E-02 -.146E+02 -.195E+03 -.107E+03 0.254E+02 0.228E+03 0.125E+03 -.109E+02 -.325E+02 -.176E+02 -.497E-03 -.348E-02 0.532E-02 0.146E+02 -.195E+03 0.107E+03 -.254E+02 0.228E+03 -.125E+03 0.109E+02 -.325E+02 0.176E+02 0.497E-03 -.348E-02 -.532E-02 0.285E+02 -.221E+01 -.219E+03 -.410E+02 0.309E+01 0.258E+03 0.125E+02 -.865E+00 -.388E+02 -.342E-02 -.342E-02 -.598E-02 -.285E+02 -.221E+01 0.219E+03 0.410E+02 0.309E+01 -.258E+03 -.125E+02 -.865E+00 0.388E+02 0.342E-02 -.342E-02 0.598E-02 -.285E+02 0.221E+01 0.219E+03 0.410E+02 -.309E+01 -.258E+03 -.125E+02 0.865E+00 0.388E+02 0.342E-02 0.342E-02 0.598E-02 0.285E+02 0.221E+01 -.219E+03 -.410E+02 -.309E+01 0.258E+03 0.125E+02 0.865E+00 -.388E+02 -.342E-02 0.342E-02 -.598E-02 -.247E+03 -.483E+02 -.111E+02 0.287E+03 0.548E+02 0.149E+02 -.405E+02 -.647E+01 -.383E+01 -.597E-02 0.801E-02 -.336E-02 0.247E+03 -.483E+02 0.111E+02 -.287E+03 0.548E+02 -.149E+02 0.405E+02 -.647E+01 0.383E+01 0.597E-02 0.801E-02 0.336E-02 0.247E+03 0.483E+02 0.111E+02 -.287E+03 -.548E+02 -.149E+02 0.405E+02 0.647E+01 0.383E+01 0.597E-02 -.801E-02 0.336E-02 -.247E+03 0.483E+02 -.111E+02 0.287E+03 -.548E+02 0.149E+02 -.405E+02 0.647E+01 -.383E+01 -.597E-02 -.801E-02 -.336E-02 -.272E+03 0.180E+02 -.134E+01 0.319E+03 -.194E+02 0.215E+01 -.471E+02 0.138E+01 -.837E+00 0.281E-02 0.131E-02 -.197E-02 0.272E+03 0.180E+02 0.134E+01 -.319E+03 -.194E+02 -.215E+01 0.471E+02 0.138E+01 0.837E+00 -.281E-02 0.131E-02 0.197E-02 0.272E+03 -.180E+02 0.134E+01 -.319E+03 0.194E+02 -.215E+01 0.471E+02 -.138E+01 0.837E+00 -.281E-02 -.131E-02 0.197E-02 -.272E+03 -.180E+02 -.134E+01 0.319E+03 0.194E+02 0.215E+01 -.471E+02 -.138E+01 -.837E+00 0.281E-02 -.131E-02 -.197E-02 -.743E+01 -.538E-05 -.116E+03 -.666E+01 -.950E-11 0.830E+02 0.141E+02 -.271E-19 0.327E+02 0.265E-02 -.165E-06 -.432E-02 0.743E+01 0.538E-05 0.116E+03 0.666E+01 -.266E-11 -.830E+02 -.141E+02 0.271E-19 -.327E+02 -.265E-02 0.165E-06 0.432E-02 0.273E+00 0.303E-05 -.107E+03 -.437E+01 0.138E-12 0.736E+02 0.409E+01 0.000E+00 0.330E+02 0.511E-02 -.285E-06 0.465E-02 -.273E+00 -.303E-05 0.107E+03 0.437E+01 0.831E-11 -.736E+02 -.409E+01 0.000E+00 -.330E+02 -.511E-02 0.285E-06 -.465E-02 0.223E+02 0.522E+02 -.285E+00 -.277E+02 -.198E+02 -.910E+01 0.540E+01 -.324E+02 0.943E+01 -.541E-02 0.949E-03 -.239E-02 -.223E+02 0.522E+02 0.285E+00 0.277E+02 -.198E+02 0.910E+01 -.540E+01 -.324E+02 -.943E+01 0.542E-02 0.948E-03 0.239E-02 -.223E+02 -.522E+02 0.285E+00 0.277E+02 0.198E+02 0.910E+01 -.540E+01 0.324E+02 -.943E+01 0.541E-02 -.949E-03 0.239E-02 0.223E+02 -.522E+02 -.285E+00 -.277E+02 0.198E+02 -.910E+01 0.540E+01 0.324E+02 0.943E+01 -.542E-02 -.948E-03 -.239E-02 0.187E+02 -.107E+03 0.147E+03 -.544E+02 0.100E+03 -.164E+03 0.358E+02 0.647E+01 0.173E+02 0.609E-03 -.528E-02 0.226E-02 -.187E+02 -.107E+03 -.147E+03 0.544E+02 0.100E+03 0.164E+03 -.358E+02 0.647E+01 -.173E+02 -.608E-03 -.528E-02 -.226E-02 -.187E+02 0.107E+03 -.147E+03 0.544E+02 -.100E+03 0.164E+03 -.358E+02 -.647E+01 -.173E+02 -.609E-03 0.528E-02 -.226E-02 0.187E+02 0.107E+03 0.147E+03 -.544E+02 -.100E+03 -.164E+03 0.358E+02 -.647E+01 0.173E+02 0.608E-03 0.528E-02 0.226E-02 0.236E+02 0.113E+03 0.857E+02 -.608E+02 -.102E+03 -.843E+02 0.372E+02 -.113E+02 -.144E+01 -.245E-02 -.309E-02 0.115E-01 -.236E+02 0.113E+03 -.857E+02 0.608E+02 -.102E+03 0.843E+02 -.372E+02 -.113E+02 0.144E+01 0.245E-02 -.309E-02 -.115E-01 -.236E+02 -.113E+03 -.857E+02 0.608E+02 0.102E+03 0.843E+02 -.372E+02 0.113E+02 0.144E+01 0.245E-02 0.309E-02 -.115E-01 0.236E+02 -.113E+03 0.857E+02 -.608E+02 0.102E+03 -.843E+02 0.372E+02 0.113E+02 -.144E+01 -.245E-02 0.309E-02 0.115E-01 -.187E+02 0.344E+02 -.283E+02 0.398E+02 -.124E+02 0.411E+02 -.210E+02 -.221E+02 -.128E+02 0.167E-02 0.205E-02 -.184E-02 0.187E+02 0.344E+02 0.283E+02 -.398E+02 -.124E+02 -.411E+02 0.210E+02 -.221E+02 0.128E+02 -.167E-02 0.205E-02 0.184E-02 0.187E+02 -.344E+02 0.283E+02 -.398E+02 0.124E+02 -.411E+02 0.210E+02 0.221E+02 0.128E+02 -.167E-02 -.205E-02 0.184E-02 -.187E+02 -.344E+02 -.283E+02 0.398E+02 0.124E+02 0.411E+02 -.210E+02 0.221E+02 -.128E+02 0.167E-02 -.205E-02 -.184E-02 0.331E+02 0.678E-05 -.494E+02 -.611E+02 -.161E-11 0.266E+02 0.281E+02 0.000E+00 0.228E+02 -.806E-03 -.959E-07 0.139E-01 -.331E+02 -.678E-05 0.494E+02 0.611E+02 0.491E-12 -.266E+02 -.281E+02 0.000E+00 -.228E+02 0.806E-03 0.958E-07 -.139E-01 -.724E+02 -.139E-06 -.362E+02 0.802E+02 -.351E-13 0.377E+02 -.785E+01 0.847E-21 -.145E+01 0.210E-03 -.433E-07 -.293E-03 0.724E+02 0.139E-06 0.362E+02 -.802E+02 -.482E-12 -.377E+02 0.785E+01 -.847E-21 0.145E+01 -.210E-03 0.433E-07 0.293E-03 0.317E+02 -.127E-05 -.915E+02 -.356E+02 -.416E-12 0.990E+02 0.400E+01 0.000E+00 -.744E+01 -.181E-04 0.641E-08 -.238E-04 -.317E+02 0.127E-05 0.915E+02 0.356E+02 -.306E-12 -.990E+02 -.400E+01 0.000E+00 0.744E+01 0.181E-04 -.641E-08 0.238E-04 -.529E+02 0.312E-05 -.383E+02 0.596E+02 -.122E-12 0.412E+02 -.673E+01 0.000E+00 -.283E+01 -.100E-03 -.544E-07 0.368E-03 0.529E+02 -.312E-05 0.383E+02 -.596E+02 0.463E-12 -.412E+02 0.673E+01 0.000E+00 0.283E+01 0.100E-03 0.544E-07 -.368E-03 0.482E+02 0.837E-06 -.887E+02 -.534E+02 0.100E-12 0.954E+02 0.519E+01 0.000E+00 -.664E+01 0.258E-03 0.340E-07 0.143E-03 -.482E+02 -.837E-06 0.887E+02 0.534E+02 0.141E-11 -.954E+02 -.519E+01 0.000E+00 0.664E+01 -.258E-03 -.340E-07 -.143E-03 -.363E+02 0.276E+02 -.478E+02 0.406E+02 -.296E+02 0.529E+02 -.439E+01 0.196E+01 -.509E+01 0.109E-03 -.123E-03 0.184E-03 0.363E+02 0.276E+02 0.478E+02 -.406E+02 -.296E+02 -.529E+02 0.439E+01 0.196E+01 0.509E+01 -.109E-03 -.123E-03 -.184E-03 0.363E+02 -.276E+02 0.478E+02 -.406E+02 0.296E+02 -.529E+02 0.439E+01 -.196E+01 0.509E+01 -.109E-03 0.123E-03 -.184E-03 -.363E+02 -.276E+02 -.478E+02 0.406E+02 0.296E+02 0.529E+02 -.439E+01 -.196E+01 -.509E+01 0.109E-03 0.123E-03 0.184E-03 0.398E+02 0.656E+02 0.203E+02 -.440E+02 -.717E+02 -.223E+02 0.411E+01 0.613E+01 0.195E+01 0.382E-04 0.196E-03 -.420E-04 -.398E+02 0.656E+02 -.203E+02 0.440E+02 -.717E+02 0.223E+02 -.411E+01 0.613E+01 -.195E+01 -.383E-04 0.196E-03 0.419E-04 -.398E+02 -.656E+02 -.203E+02 0.440E+02 0.717E+02 0.223E+02 -.411E+01 -.613E+01 -.195E+01 -.382E-04 -.196E-03 0.420E-04 0.398E+02 -.656E+02 0.203E+02 -.440E+02 0.717E+02 -.223E+02 0.411E+01 -.613E+01 0.195E+01 0.383E-04 -.196E-03 -.419E-04 -.620E+02 -.178E+02 0.469E+02 0.689E+02 0.174E+02 -.507E+02 -.691E+01 0.448E+00 0.375E+01 0.361E-03 -.208E-03 0.876E-04 0.620E+02 -.178E+02 -.469E+02 -.689E+02 0.174E+02 0.507E+02 0.691E+01 0.448E+00 -.375E+01 -.360E-03 -.208E-03 -.876E-04 0.620E+02 0.178E+02 -.469E+02 -.689E+02 -.174E+02 0.507E+02 0.691E+01 -.448E+00 -.375E+01 -.361E-03 0.208E-03 -.876E-04 -.620E+02 0.178E+02 0.469E+02 0.689E+02 -.174E+02 -.507E+02 -.691E+01 -.448E+00 0.375E+01 0.360E-03 0.208E-03 0.876E-04 -.210E+02 -.460E+02 -.241E+02 0.225E+02 0.496E+02 0.309E+02 -.148E+01 -.360E+01 -.681E+01 0.401E-03 0.136E-04 0.106E-03 0.210E+02 -.460E+02 0.241E+02 -.225E+02 0.496E+02 -.309E+02 0.148E+01 -.360E+01 0.681E+01 -.401E-03 0.136E-04 -.106E-03 0.210E+02 0.460E+02 0.241E+02 -.225E+02 -.496E+02 -.309E+02 0.148E+01 0.360E+01 0.681E+01 -.401E-03 -.136E-04 -.106E-03 -.210E+02 0.460E+02 -.241E+02 0.225E+02 -.496E+02 0.309E+02 -.148E+01 0.360E+01 -.681E+01 0.401E-03 -.136E-04 0.106E-03 -.477E+02 0.229E+02 0.648E+02 0.526E+02 -.224E+02 -.715E+02 -.493E+01 -.538E+00 0.673E+01 0.591E-03 -.346E-03 0.331E-03 0.477E+02 0.229E+02 -.648E+02 -.526E+02 -.224E+02 0.715E+02 0.493E+01 -.538E+00 -.673E+01 -.590E-03 -.346E-03 -.331E-03 0.477E+02 -.229E+02 -.648E+02 -.526E+02 0.224E+02 0.715E+02 0.493E+01 0.538E+00 -.673E+01 -.591E-03 0.346E-03 -.331E-03 -.477E+02 -.229E+02 0.648E+02 0.526E+02 0.224E+02 -.715E+02 -.493E+01 0.538E+00 0.673E+01 0.590E-03 0.346E-03 0.331E-03 -.374E+02 0.558E+02 -.235E+02 0.409E+02 -.604E+02 0.291E+02 -.352E+01 0.464E+01 -.570E+01 -.311E-03 0.178E-03 0.419E-03 0.374E+02 0.558E+02 0.235E+02 -.409E+02 -.604E+02 -.291E+02 0.352E+01 0.464E+01 0.570E+01 0.311E-03 0.177E-03 -.419E-03 0.374E+02 -.558E+02 0.235E+02 -.409E+02 0.604E+02 -.291E+02 0.352E+01 -.464E+01 0.570E+01 0.311E-03 -.178E-03 -.419E-03 -.374E+02 -.558E+02 -.235E+02 0.409E+02 0.604E+02 0.291E+02 -.352E+01 -.464E+01 -.570E+01 -.311E-03 -.177E-03 0.419E-03 -.268E+01 0.799E+02 -.322E+01 0.337E+01 -.876E+02 0.265E+01 -.726E+00 0.764E+01 0.562E+00 0.376E-03 -.157E-03 -.154E-03 0.268E+01 0.799E+02 0.322E+01 -.337E+01 -.876E+02 -.265E+01 0.726E+00 0.764E+01 -.562E+00 -.376E-03 -.157E-03 0.154E-03 0.268E+01 -.799E+02 0.322E+01 -.337E+01 0.876E+02 -.265E+01 0.726E+00 -.764E+01 -.562E+00 -.376E-03 0.157E-03 0.154E-03 -.268E+01 -.799E+02 -.322E+01 0.337E+01 0.876E+02 0.265E+01 -.726E+00 -.764E+01 0.562E+00 0.376E-03 0.157E-03 -.154E-03 0.450E+02 -.102E+02 0.212E+02 -.518E+02 0.119E+02 -.250E+02 0.670E+01 -.175E+01 0.381E+01 0.354E-03 0.242E-03 0.952E-04 -.450E+02 -.102E+02 -.212E+02 0.518E+02 0.119E+02 0.250E+02 -.670E+01 -.175E+01 -.381E+01 -.354E-03 0.242E-03 -.952E-04 -.450E+02 0.102E+02 -.212E+02 0.518E+02 -.119E+02 0.250E+02 -.670E+01 0.175E+01 -.381E+01 -.354E-03 -.242E-03 -.952E-04 0.450E+02 0.102E+02 0.212E+02 -.518E+02 -.119E+02 -.250E+02 0.670E+01 0.175E+01 0.381E+01 0.354E-03 -.242E-03 0.952E-04 -.592E+02 -.301E-05 0.157E+02 0.663E+02 -.353E-12 -.182E+02 -.704E+01 0.000E+00 0.242E+01 0.465E-03 -.776E-07 0.619E-03 0.592E+02 0.301E-05 -.157E+02 -.663E+02 0.159E-12 0.182E+02 0.704E+01 0.000E+00 -.242E+01 -.465E-03 0.776E-07 -.619E-03 0.134E+02 -.231E-06 -.790E+02 -.139E+02 -.261E-12 0.871E+02 0.441E+00 -.424E-21 -.809E+01 -.122E-03 -.521E-07 -.205E-03 -.134E+02 0.231E-06 0.790E+02 0.139E+02 0.279E-12 -.871E+02 -.441E+00 0.424E-21 0.809E+01 0.122E-03 0.521E-07 0.205E-03 ----------------------------------------------------------------------------------------------- -.910E-10 -.928E-10 0.550E-10 0.355E-14 -.340E-12 -.341E-12 -.527E-14 0.124E-13 0.000E+00 -.629E-11 -.120E-10 0.306E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38068 0.00000 3.90200 0.001343 0.000000 -0.007851 5.49890 0.00000 5.42554 -0.001343 0.000000 0.007851 2.97168 0.00000 8.75363 0.003176 0.000000 0.009888 15.90791 0.00000 0.57391 -0.003176 0.000000 -0.009888 22.86953 4.95213 7.81986 0.000075 0.002527 -0.004378 15.75195 4.95213 1.40381 -0.000075 0.002527 0.004378 5.88100 3.04497 1.45574 -0.000075 -0.002527 0.004378 12.99858 3.04497 7.87180 0.000075 -0.002527 -0.004378 9.43979 0.00000 4.66377 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50432 3.99855 4.68974 -0.000000 0.000000 0.000000 14.37526 3.99855 4.63780 -0.000000 0.000000 0.000000 19.56003 4.00550 2.20993 -0.002383 -0.005679 0.005303 19.06145 4.00550 7.01375 0.002383 -0.005679 -0.005303 9.19050 3.99160 7.06568 0.002383 0.005679 -0.005303 9.68908 3.99160 2.26186 -0.002383 0.005679 0.005303 21.19820 5.28143 4.76048 0.003276 0.003933 0.002147 17.42327 5.28143 4.46320 -0.003276 0.003933 -0.002147 7.55233 2.71567 4.51513 -0.003276 -0.003933 -0.002147 11.32726 2.71567 4.81241 0.003276 -0.003933 0.002147 16.94969 2.72862 9.22802 -0.007423 0.002288 -0.003031 21.67179 2.72862 -0.00434 0.007423 0.002288 0.003031 11.80084 5.26847 0.04759 0.007423 -0.002288 0.003031 7.07874 5.26847 9.27995 -0.007423 -0.002288 -0.003031 3.87058 0.00000 2.54226 -0.007494 0.000000 0.001023 15.00901 0.00000 6.78528 0.007494 0.000000 -0.001023 2.23358 0.00000 5.70787 0.002716 0.000000 0.004098 16.64601 0.00000 3.61967 -0.002716 0.000000 -0.004098 23.24244 6.21504 1.16356 0.001511 -0.003558 0.001376 15.37903 6.21504 8.06012 -0.001511 -0.003558 -0.001376 5.50809 1.78206 8.11205 -0.001511 0.003558 -0.001376 13.37150 1.78206 1.21549 0.001511 0.003558 0.001376 20.33928 3.85476 8.57707 0.007284 -0.009733 0.006182 18.28219 3.85476 0.64660 -0.007284 -0.009733 -0.006182 8.41125 4.14234 0.69854 -0.007284 0.009733 -0.006182 10.46834 4.14234 8.62900 0.007284 0.009733 0.006182 20.78791 4.15560 3.89050 -0.013200 -0.006495 -0.008456 17.83356 4.15560 5.33317 0.013200 -0.006495 0.008456 7.96262 3.84150 5.38510 0.013200 0.006495 0.008456 10.91697 3.84150 3.94243 -0.013200 0.006495 -0.008456 20.61692 5.12070 6.10558 0.000276 0.000223 0.003643 18.00455 5.12070 3.11810 -0.000276 0.000223 -0.003643 8.13361 2.87640 3.17003 -0.000276 -0.000223 -0.003643 10.74598 2.87640 6.15751 0.000276 -0.000223 0.003643 20.75698 6.58092 4.14604 -0.011747 -0.006720 -0.002336 17.86450 6.58092 5.07764 0.011747 -0.006720 0.002336 7.99355 1.41618 5.12957 0.011747 0.006720 0.002336 10.88603 1.41618 4.19797 -0.011747 0.006720 -0.002336 20.29305 1.43827 8.84438 0.006236 0.006899 0.010479 18.32842 1.43827 0.37930 -0.006236 0.006899 -0.010479 8.45748 6.55883 0.43123 -0.006236 -0.006899 -0.010479 10.42211 6.55883 8.89631 0.006236 -0.006899 0.010479 21.13904 2.91894 1.37850 0.010397 -0.001112 -0.004969 17.48243 2.91894 7.84518 -0.010397 -0.001112 0.004969 7.61149 5.07816 7.89711 -0.010397 0.001112 0.004969 11.26810 5.07816 1.43043 0.010397 0.001112 -0.004969 22.68404 5.35296 4.86283 0.029889 -0.003584 0.008827 15.93744 5.35296 4.36084 -0.029889 -0.003584 -0.008827 6.06649 2.64414 4.41277 -0.029889 0.003584 -0.008827 12.81309 2.64414 4.91477 0.029889 0.003584 0.008827 3.40055 2.68167 0.11493 -0.022142 -0.001473 0.000732 15.47903 2.68167 9.21261 0.022142 -0.001473 -0.000732 25.34998 5.31543 9.16068 0.022142 0.001473 -0.000732 13.27150 5.31543 0.06300 -0.022142 0.001473 0.000732 0.70543 0.00000 1.95695 0.014128 0.000000 0.026255 18.17416 0.00000 7.37059 -0.014128 0.000000 -0.026255 9.97621 0.00000 6.62182 -0.000510 0.000000 0.000924 8.90337 0.00000 2.70572 0.000510 0.000000 -0.000924 3.60387 2.74995 6.07900 0.009827 -0.001432 0.006167 15.27571 2.74995 3.24854 -0.009827 -0.001432 -0.006167 25.14666 5.24715 3.19661 -0.009827 0.001432 -0.006167 13.47482 5.24715 6.02707 0.009827 0.001432 0.006167 20.26515 5.81740 1.51671 -0.002138 0.007630 -0.002743 18.35633 5.81740 7.70697 0.002138 0.007630 0.002743 8.48538 2.17970 7.75890 0.002138 -0.007630 0.002743 10.39420 2.17970 1.56864 -0.002138 -0.007630 -0.002743 19.74562 2.24991 6.13508 0.005410 0.004938 -0.014505 18.87586 2.24991 3.08860 -0.005410 0.004938 0.014505 9.00491 5.74719 3.14053 -0.005410 -0.004938 0.014505 9.87467 5.74719 6.18701 0.005410 -0.004938 -0.014505 3.59260 2.98185 3.17129 0.000757 -0.003112 -0.001274 15.28699 2.98185 6.15624 -0.000757 -0.003112 0.001274 25.15793 5.01525 6.10431 -0.000757 0.003112 0.001274 13.46354 5.01525 3.11936 0.000757 0.003112 -0.001274 12.23828 0.00000 7.90045 0.007997 0.000000 0.002376 6.64130 0.00000 1.42709 -0.007997 0.000000 -0.002376 1.67013 0.00000 2.15154 -0.022481 0.000000 -0.003180 17.20945 0.00000 7.17600 0.022481 0.000000 0.003180 0.25572 0.00000 2.81887 0.006216 0.000000 -0.022353 18.62386 0.00000 6.50867 -0.006216 0.000000 0.022353 10.89268 0.00000 7.02300 -0.007951 0.000000 -0.011750 7.98691 0.00000 2.30454 0.007951 0.000000 0.011750 9.38190 0.00000 7.39074 0.001545 0.000000 -0.002593 9.49768 0.00000 1.93680 -0.001545 0.000000 0.002593 4.23096 2.44499 6.80554 -0.004414 0.001371 -0.009849 14.64862 2.44499 2.52200 0.004414 0.001371 0.009849 24.51957 5.55210 2.47007 0.004414 -0.001371 0.009849 14.10191 5.55210 6.75361 -0.004414 -0.001371 -0.009849 3.08282 1.94173 5.83437 -0.001990 -0.002061 0.004510 15.79676 1.94173 3.49317 0.001990 -0.002061 -0.004510 25.66771 6.05537 3.44124 0.001990 0.002061 -0.004510 12.95377 6.05537 5.78244 -0.001990 0.002061 0.004510 21.14374 5.76436 1.06763 0.001538 0.004724 0.010045 17.47774 5.76436 8.15605 -0.001538 0.004724 -0.010045 7.60679 2.23274 8.20798 -0.001538 -0.004724 -0.010045 11.27279 2.23274 1.11956 0.001538 -0.004724 0.010045 20.47345 6.26774 2.37210 0.001491 -0.005800 -0.005575 18.14802 6.26774 6.85157 -0.001491 -0.005800 0.005575 8.27707 1.72936 6.90350 -0.001491 0.005800 0.005575 10.60251 1.72936 2.42403 0.001491 0.005800 -0.005575 20.34102 2.30534 5.36340 -0.003072 0.013337 -0.000420 18.28045 2.30534 3.86027 0.003072 0.013337 0.000420 8.40951 5.69175 3.91220 0.003072 -0.013337 0.000420 10.47008 5.69175 5.41534 -0.003072 -0.013337 -0.000420 20.19170 1.69088 6.80850 0.005124 0.003989 -0.011549 18.42978 1.69088 2.41518 -0.005124 0.003989 0.011549 8.55883 6.30622 2.46711 -0.005124 -0.003989 0.011549 10.32075 6.30622 6.86043 0.005124 -0.003989 -0.011549 3.67828 1.99855 3.09293 -0.004206 0.008075 -0.000771 15.20130 1.99855 6.23461 0.004206 0.008075 0.000771 25.07225 5.99855 6.18268 0.004206 -0.008075 0.000771 13.54923 5.99855 3.04100 -0.004206 -0.008075 -0.000771 22.49418 3.18763 2.58884 0.004309 -0.001552 0.000855 16.12730 3.18763 6.63483 -0.004309 -0.001552 -0.000855 6.25635 4.80947 6.68676 -0.004309 0.001552 -0.000855 12.62323 4.80947 2.64078 0.004309 0.001552 0.000855 13.18685 0.00000 7.60520 -0.002075 0.000000 -0.006293 5.69273 0.00000 1.72234 0.002075 0.000000 0.006293 12.21178 0.00000 8.88224 0.008043 0.000000 -0.015412 6.66780 0.00000 0.44530 -0.008043 0.000000 0.015412 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2174417172 eV energy without entropy= -689.2174417172 energy(sigma->0) = -689.21744172 d Force = 0.3568770E-03[ 0.307E-03, 0.407E-03] d Energy = 0.3589161E-03-0.204E-05 d Force =-0.6935269E+00[-0.694E+00,-0.693E+00] d Ewald =-0.7764908E+00 0.830E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000359 1 .order -0.000355 -0.000405 -0.000306 (g-gl).g = 0.176E-02 g.g = 0.158E-02 gl.gl = 0.188E-02 g(Force) = 0.150E-02 g(Stress)= 0.730E-04 ortho =-0.505E-04 gamma = 0.93759 trial = 0.26467 opt step = 1.05868 (harmonic = 1.08227) maximal distance =0.00367286 next E = -689.217910 (d E = -0.00083) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3729946E-03 (-0.3673772E-01) number of electron 559.9999943 magnetization augmentation part 35.1136296 magnetization free energy = -0.676512079384E+03 energy without entropy= -0.676512079384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.6733974E-03 (-0.8371073E-03) number of electron 559.9999943 magnetization augmentation part 35.1116847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9882 0.9882 free energy = -0.676512752782E+03 energy without entropy= -0.676512752782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5076027E-04 (-0.2303552E-04) number of electron 559.9999943 magnetization augmentation part 35.1117615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4635 1.1010 1.8260 free energy = -0.676512702021E+03 energy without entropy= -0.676512702021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7629948E-05 (-0.1155198E-04) number of electron 559.9999943 magnetization augmentation part 35.1123024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 2.2726 0.9449 0.9449 free energy = -0.676512694391E+03 energy without entropy= -0.676512694391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.3251334E-06 (-0.1488471E-05) number of electron 559.9999943 magnetization augmentation part 35.1123024 magnetization free energy = -0.676512694066E+03 energy without entropy= -0.676512694066E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2711 2 -35.2711 3 -34.9037 4 -34.9037 5 -34.8153 6 -34.8153 7 -34.8153 8 -34.8153 9 -38.9054 10 -38.9433 11 -38.8433 12 -38.8433 13 -38.8297 14 -38.8297 15 -38.8297 16 -38.8297 17 -95.0173 18 -95.0173 19 -95.0173 20 -95.0173 21 -94.6913 22 -94.6913 23 -94.6913 24 -94.6913 25 -93.7616 26 -93.7616 27 -93.2183 28 -93.2183 29 -93.0929 30 -93.0929 31 -93.0929 32 -93.0929 33 -74.2731 34 -74.2731 35 -74.2731 36 -74.2731 37 -74.5417 38 -74.5417 39 -74.5417 40 -74.5417 41 -74.4907 42 -74.4907 43 -74.4907 44 -74.4907 45 -74.7026 46 -74.7026 47 -74.7026 48 -74.7026 49 -74.4038 50 -74.4038 51 -74.4038 52 -74.4038 53 -74.3572 54 -74.3572 55 -74.3572 56 -74.3572 57 -74.6032 58 -74.6032 59 -74.6032 60 -74.6032 61 -74.0338 62 -74.0338 63 -74.0338 64 -74.0338 65 -75.0219 66 -75.0219 67 -74.6797 68 -74.6797 69 -74.9373 70 -74.9373 71 -74.9373 72 -74.9373 73 -74.6966 74 -74.6966 75 -74.6966 76 -74.6966 77 -75.2582 78 -75.2582 79 -75.2582 80 -75.2582 81 -74.9400 82 -74.9400 83 -74.9400 84 -74.9400 85 -74.9244 86 -74.9244 87 -38.5259 88 -38.5259 89 -38.9336 90 -38.9336 91 -37.8142 92 -37.8142 93 -38.7608 94 -38.7608 95 -38.0675 96 -38.0675 97 -38.0675 98 -38.0675 99 -38.4011 100 -38.4012 101 -38.4011 102 -38.4012 103 -38.1039 104 -38.1040 105 -38.1039 106 -38.1040 107 -38.3086 108 -38.3087 109 -38.3086 110 -38.3087 111 -38.9451 112 -38.9450 113 -38.9451 114 -38.9450 115 -38.7661 116 -38.7661 117 -38.7661 118 -38.7661 119 -38.4315 120 -38.4315 121 -38.4315 122 -38.4315 123 -38.2388 124 -38.2388 125 -38.2388 126 -38.2388 127 -38.4100 128 -38.4100 129 -38.5566 130 -38.5566 E-fermi : -0.0501 XC(G=0): -8.6668 alpha+bet : -7.9157 Fermi energy: -0.0501142336 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9953 2.00000 2 -27.9953 2.00000 3 -27.6469 2.00000 4 -27.6468 2.00000 5 -27.5530 2.00000 6 -27.5529 2.00000 7 -27.5466 2.00000 8 -27.5465 2.00000 9 -23.4830 2.00000 10 -23.4734 2.00000 11 -23.4140 2.00000 12 -23.4108 2.00000 13 -23.1139 2.00000 14 -23.1083 2.00000 15 -23.0542 2.00000 16 -23.0494 2.00000 17 -20.0133 2.00000 18 -19.9814 2.00000 19 -19.9457 2.00000 20 -19.9085 2.00000 21 -19.7777 2.00000 22 -19.7546 2.00000 23 -19.7315 2.00000 24 -19.7303 2.00000 25 -19.6879 2.00000 26 -19.6617 2.00000 27 -19.6300 2.00000 28 -19.6278 2.00000 29 -19.5556 2.00000 30 -19.5476 2.00000 31 -19.5394 2.00000 32 -19.5364 2.00000 33 -19.5286 2.00000 34 -19.5008 2.00000 35 -19.4929 2.00000 36 -19.4831 2.00000 37 -19.3132 2.00000 38 -19.2821 2.00000 39 -19.2343 2.00000 40 -19.2339 2.00000 41 -19.2168 2.00000 42 -19.2076 2.00000 43 -19.1871 2.00000 44 -19.1862 2.00000 45 -19.1801 2.00000 46 -19.1761 2.00000 47 -19.1259 2.00000 48 -19.1090 2.00000 49 -19.0926 2.00000 50 -19.0609 2.00000 51 -18.9581 2.00000 52 -18.9200 2.00000 53 -18.9196 2.00000 54 -18.9100 2.00000 55 -18.8744 2.00000 56 -18.8604 2.00000 57 -18.8557 2.00000 58 -18.8532 2.00000 59 -18.8249 2.00000 60 -18.8044 2.00000 61 -18.7692 2.00000 62 -18.7439 2.00000 63 -13.4376 2.00000 64 -13.4362 2.00000 65 -12.8744 2.00000 66 -12.8688 2.00000 67 -12.8097 2.00000 68 -12.8066 2.00000 69 -12.7311 2.00000 70 -12.7287 2.00000 71 -11.5082 2.00000 72 -11.5080 2.00000 73 -11.5013 2.00000 74 -11.4990 2.00000 75 -11.4691 2.00000 76 -11.4691 2.00000 77 -11.1852 2.00000 78 -11.1802 2.00000 79 -11.1612 2.00000 80 -11.1555 2.00000 81 -11.1550 2.00000 82 -11.1507 2.00000 83 -11.1316 2.00000 84 -11.1277 2.00000 85 -11.1023 2.00000 86 -11.0987 2.00000 87 -11.0729 2.00000 88 -11.0689 2.00000 89 -11.0498 2.00000 90 -11.0453 2.00000 91 -11.0433 2.00000 92 -11.0431 2.00000 93 -11.0335 2.00000 94 -11.0314 2.00000 95 -9.4844 2.00000 96 -9.3074 2.00000 97 -9.2770 2.00000 98 -9.1007 2.00000 99 -9.0660 2.00000 100 -8.8247 2.00000 101 -8.8179 2.00000 102 -8.6698 2.00000 103 -8.0837 2.00000 104 -7.9282 2.00000 105 -7.8566 2.00000 106 -7.7032 2.00000 107 -7.6978 2.00000 108 -7.6711 2.00000 109 -7.6444 2.00000 110 -7.6090 2.00000 111 -7.5943 2.00000 112 -7.5206 2.00000 113 -7.4861 2.00000 114 -7.4564 2.00000 115 -7.4394 2.00000 116 -7.4297 2.00000 117 -7.4039 2.00000 118 -7.3432 2.00000 119 -7.3293 2.00000 120 -7.3000 2.00000 121 -7.2579 2.00000 122 -7.1838 2.00000 123 -7.1762 2.00000 124 -7.0648 2.00000 125 -7.0278 2.00000 126 -6.9694 2.00000 127 -6.9633 2.00000 128 -6.8593 2.00000 129 -6.7921 2.00000 130 -6.7442 2.00000 131 -6.6540 2.00000 132 -6.6512 2.00000 133 -6.6378 2.00000 134 -6.5984 2.00000 135 -6.5670 2.00000 136 -6.5260 2.00000 137 -6.3789 2.00000 138 -6.3749 2.00000 139 -6.3401 2.00000 140 -6.2434 2.00000 141 -6.2193 2.00000 142 -6.2009 2.00000 143 -6.0969 2.00000 144 -6.0870 2.00000 145 -5.9406 2.00000 146 -5.9406 2.00000 147 -5.7525 2.00000 148 -5.7097 2.00000 149 -5.3527 2.00000 150 -5.3147 2.00000 151 -5.1787 2.00000 152 -5.1564 2.00000 153 -4.9437 2.00000 154 -4.8620 2.00000 155 -4.8563 2.00000 156 -4.8557 2.00000 157 -4.7759 2.00000 158 -4.6856 2.00000 159 -4.6286 2.00000 160 -4.5899 2.00000 161 -4.5812 2.00000 162 -4.5271 2.00000 163 -4.4453 2.00000 164 -4.4278 2.00000 165 -4.3353 2.00000 166 -4.3010 2.00000 167 -4.1398 2.00000 168 -4.1260 2.00000 169 -3.8259 2.00000 170 -3.7512 2.00000 171 -3.7387 2.00000 172 -3.7090 2.00000 173 -3.6542 2.00000 174 -3.6136 2.00000 175 -3.5401 2.00000 176 -3.5007 2.00000 177 -3.4769 2.00000 178 -3.4531 2.00000 179 -3.4254 2.00000 180 -3.3631 2.00000 181 -3.2774 2.00000 182 -3.2694 2.00000 183 -3.2487 2.00000 184 -3.2352 2.00000 185 -3.2142 2.00000 186 -3.1893 2.00000 187 -3.1892 2.00000 188 -3.1473 2.00000 189 -3.1345 2.00000 190 -3.1031 2.00000 191 -3.0727 2.00000 192 -2.9983 2.00000 193 -2.9854 2.00000 194 -2.9776 2.00000 195 -2.9138 2.00000 196 -2.8656 2.00000 197 -2.8342 2.00000 198 -2.8312 2.00000 199 -2.8233 2.00000 200 -2.7600 2.00000 201 -2.7462 2.00000 202 -2.6929 2.00000 203 -2.5856 2.00000 204 -2.5725 2.00000 205 -2.5607 2.00000 206 -2.5311 2.00000 207 -2.5252 2.00000 208 -2.5045 2.00000 209 -2.4057 2.00000 210 -2.3851 2.00000 211 -2.3268 2.00000 212 -2.2920 2.00000 213 -2.2732 2.00000 214 -2.2453 2.00000 215 -2.2300 2.00000 216 -2.2234 2.00000 217 -2.1579 2.00000 218 -2.1272 2.00000 219 -2.0825 2.00000 220 -2.0128 2.00000 221 -1.9650 2.00000 222 -1.9538 2.00000 223 -1.9078 2.00000 224 -1.7756 2.00000 225 -1.7754 2.00000 226 -1.7533 2.00000 227 -1.7419 2.00000 228 -1.7038 2.00000 229 -1.5937 2.00000 230 -1.5819 2.00000 231 -1.5552 2.00000 232 -1.5424 2.00000 233 -1.5096 2.00000 234 -1.4963 2.00000 235 -1.4102 2.00000 236 -1.3891 2.00000 237 -1.3349 2.00000 238 -1.2796 2.00000 239 -1.2619 2.00000 240 -1.2368 2.00000 241 -1.2140 2.00000 242 -1.1974 2.00000 243 -1.1970 2.00000 244 -1.1909 2.00000 245 -1.1451 2.00000 246 -1.0987 2.00000 247 -1.0928 2.00000 248 -1.0671 2.00000 249 -1.0619 2.00000 250 -1.0484 2.00000 251 -1.0414 2.00000 252 -0.9770 2.00000 253 -0.9724 2.00000 254 -0.9615 2.00000 255 -0.9507 2.00000 256 -0.9229 2.00000 257 -0.9125 2.00000 258 -0.8863 2.00000 259 -0.8816 2.00000 260 -0.8703 2.00000 261 -0.8557 2.00000 262 -0.8534 2.00000 263 -0.8390 2.00000 264 -0.8259 2.00000 265 -0.8149 2.00000 266 -0.8130 2.00000 267 -0.7469 2.00000 268 -0.7358 2.00000 269 -0.7130 2.00000 270 -0.7111 2.00000 271 -0.6694 2.00000 272 -0.6534 2.00000 273 -0.6503 2.00000 274 -0.6466 2.00000 275 -0.5760 2.00000 276 -0.5586 2.00000 277 -0.5454 2.00000 278 -0.5435 2.00000 279 -0.3644 2.00000 280 -0.3507 2.00000 281 4.6525 0.00000 282 5.7822 0.00000 283 6.0014 0.00000 284 6.2882 0.00000 285 6.4041 0.00000 286 6.5926 0.00000 287 6.6284 0.00000 288 6.7246 0.00000 289 6.8737 0.00000 290 6.9283 0.00000 291 7.0733 0.00000 292 7.1416 0.00000 293 7.1416 0.00000 294 7.2190 0.00000 295 7.3137 0.00000 296 7.3227 0.00000 297 7.3744 0.00000 298 7.4169 0.00000 299 7.6086 0.00000 300 7.6587 0.00000 301 7.6678 0.00000 302 7.6964 0.00000 303 7.7721 0.00000 304 7.7787 0.00000 305 7.7818 0.00000 306 7.8109 0.00000 307 7.8309 0.00000 308 7.9098 0.00000 309 7.9341 0.00000 310 7.9937 0.00000 311 8.0086 0.00000 312 8.0320 0.00000 313 8.0398 0.00000 314 8.0901 0.00000 315 8.1347 0.00000 316 8.1534 0.00000 317 8.1573 0.00000 318 8.1735 0.00000 319 8.2132 0.00000 320 8.2688 0.00000 321 8.2724 0.00000 322 8.2751 0.00000 323 8.3343 0.00000 324 8.4271 0.00000 325 8.4279 0.00000 326 8.4348 0.00000 327 8.4822 0.00000 328 8.4934 0.00000 329 8.5253 0.00000 330 8.6082 0.00000 331 8.6648 0.00000 332 8.6690 0.00000 333 8.6821 0.00000 334 8.6990 0.00000 335 8.7380 0.00000 336 8.7635 0.00000 337 8.7964 0.00000 338 8.7989 0.00000 339 8.9224 0.00000 340 8.9267 0.00000 341 8.9338 0.00000 342 8.9574 0.00000 343 8.9909 0.00000 344 9.0045 0.00000 345 9.0358 0.00000 346 9.0417 0.00000 347 9.1186 0.00000 348 9.1557 0.00000 349 9.1776 0.00000 350 9.2055 0.00000 351 9.2406 0.00000 352 9.2562 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9953 2.00000 2 -27.9953 2.00000 3 -27.6468 2.00000 4 -27.6468 2.00000 5 -27.5530 2.00000 6 -27.5529 2.00000 7 -27.5466 2.00000 8 -27.5466 2.00000 9 -23.4822 2.00000 10 -23.4743 2.00000 11 -23.4148 2.00000 12 -23.4099 2.00000 13 -23.1144 2.00000 14 -23.1078 2.00000 15 -23.0536 2.00000 16 -23.0500 2.00000 17 -20.0131 2.00000 18 -19.9818 2.00000 19 -19.9452 2.00000 20 -19.9093 2.00000 21 -19.7750 2.00000 22 -19.7539 2.00000 23 -19.7338 2.00000 24 -19.7311 2.00000 25 -19.6881 2.00000 26 -19.6602 2.00000 27 -19.6306 2.00000 28 -19.6300 2.00000 29 -19.5540 2.00000 30 -19.5496 2.00000 31 -19.5435 2.00000 32 -19.5326 2.00000 33 -19.5267 2.00000 34 -19.5026 2.00000 35 -19.4875 2.00000 36 -19.4866 2.00000 37 -19.3104 2.00000 38 -19.2846 2.00000 39 -19.2389 2.00000 40 -19.2291 2.00000 41 -19.2192 2.00000 42 -19.2091 2.00000 43 -19.1906 2.00000 44 -19.1843 2.00000 45 -19.1782 2.00000 46 -19.1752 2.00000 47 -19.1198 2.00000 48 -19.1141 2.00000 49 -19.0862 2.00000 50 -19.0663 2.00000 51 -18.9578 2.00000 52 -18.9205 2.00000 53 -18.9199 2.00000 54 -18.9103 2.00000 55 -18.8750 2.00000 56 -18.8595 2.00000 57 -18.8548 2.00000 58 -18.8533 2.00000 59 -18.8251 2.00000 60 -18.8043 2.00000 61 -18.7693 2.00000 62 -18.7440 2.00000 63 -13.4369 2.00000 64 -13.4369 2.00000 65 -12.8720 2.00000 66 -12.8714 2.00000 67 -12.8084 2.00000 68 -12.8079 2.00000 69 -12.7300 2.00000 70 -12.7295 2.00000 71 -11.5084 2.00000 72 -11.5080 2.00000 73 -11.5005 2.00000 74 -11.4997 2.00000 75 -11.4692 2.00000 76 -11.4690 2.00000 77 -11.1830 2.00000 78 -11.1829 2.00000 79 -11.1611 2.00000 80 -11.1610 2.00000 81 -11.1493 2.00000 82 -11.1492 2.00000 83 -11.1310 2.00000 84 -11.1307 2.00000 85 -11.1001 2.00000 86 -11.1001 2.00000 87 -11.0709 2.00000 88 -11.0708 2.00000 89 -11.0480 2.00000 90 -11.0476 2.00000 91 -11.0434 2.00000 92 -11.0432 2.00000 93 -11.0323 2.00000 94 -11.0323 2.00000 95 -9.4753 2.00000 96 -9.3300 2.00000 97 -9.2634 2.00000 98 -9.1320 2.00000 99 -9.0101 2.00000 100 -8.8769 2.00000 101 -8.7889 2.00000 102 -8.6735 2.00000 103 -8.0706 2.00000 104 -7.9528 2.00000 105 -7.8585 2.00000 106 -7.6969 2.00000 107 -7.6901 2.00000 108 -7.6689 2.00000 109 -7.6365 2.00000 110 -7.6300 2.00000 111 -7.5623 2.00000 112 -7.5507 2.00000 113 -7.4794 2.00000 114 -7.4399 2.00000 115 -7.4273 2.00000 116 -7.4265 2.00000 117 -7.3838 2.00000 118 -7.3770 2.00000 119 -7.3191 2.00000 120 -7.3088 2.00000 121 -7.2462 2.00000 122 -7.1919 2.00000 123 -7.1561 2.00000 124 -7.0862 2.00000 125 -7.0170 2.00000 126 -6.9964 2.00000 127 -6.9711 2.00000 128 -6.9301 2.00000 129 -6.7447 2.00000 130 -6.7169 2.00000 131 -6.6830 2.00000 132 -6.6491 2.00000 133 -6.6122 2.00000 134 -6.5737 2.00000 135 -6.5621 2.00000 136 -6.5248 2.00000 137 -6.4255 2.00000 138 -6.3503 2.00000 139 -6.3461 2.00000 140 -6.2381 2.00000 141 -6.2293 2.00000 142 -6.2014 2.00000 143 -6.0917 2.00000 144 -6.0893 2.00000 145 -5.9487 2.00000 146 -5.9308 2.00000 147 -5.7431 2.00000 148 -5.7192 2.00000 149 -5.3418 2.00000 150 -5.3217 2.00000 151 -5.2012 2.00000 152 -5.1524 2.00000 153 -4.9136 2.00000 154 -4.8978 2.00000 155 -4.8510 2.00000 156 -4.7970 2.00000 157 -4.7678 2.00000 158 -4.7305 2.00000 159 -4.6076 2.00000 160 -4.5892 2.00000 161 -4.5705 2.00000 162 -4.5514 2.00000 163 -4.4403 2.00000 164 -4.4304 2.00000 165 -4.3284 2.00000 166 -4.3259 2.00000 167 -4.1485 2.00000 168 -4.1211 2.00000 169 -3.8364 2.00000 170 -3.7660 2.00000 171 -3.7185 2.00000 172 -3.7050 2.00000 173 -3.6455 2.00000 174 -3.6184 2.00000 175 -3.5608 2.00000 176 -3.5192 2.00000 177 -3.4675 2.00000 178 -3.4587 2.00000 179 -3.4137 2.00000 180 -3.3842 2.00000 181 -3.2736 2.00000 182 -3.2541 2.00000 183 -3.2359 2.00000 184 -3.2285 2.00000 185 -3.1961 2.00000 186 -3.1808 2.00000 187 -3.1737 2.00000 188 -3.1731 2.00000 189 -3.1364 2.00000 190 -3.1031 2.00000 191 -3.0754 2.00000 192 -2.9940 2.00000 193 -2.9868 2.00000 194 -2.9578 2.00000 195 -2.9288 2.00000 196 -2.8912 2.00000 197 -2.8751 2.00000 198 -2.8285 2.00000 199 -2.7988 2.00000 200 -2.7398 2.00000 201 -2.7175 2.00000 202 -2.7050 2.00000 203 -2.5774 2.00000 204 -2.5655 2.00000 205 -2.5514 2.00000 206 -2.5382 2.00000 207 -2.5259 2.00000 208 -2.5102 2.00000 209 -2.4170 2.00000 210 -2.3807 2.00000 211 -2.3121 2.00000 212 -2.3100 2.00000 213 -2.2603 2.00000 214 -2.2516 2.00000 215 -2.2182 2.00000 216 -2.2102 2.00000 217 -2.1657 2.00000 218 -2.1322 2.00000 219 -2.1184 2.00000 220 -1.9985 2.00000 221 -1.9752 2.00000 222 -1.9473 2.00000 223 -1.8970 2.00000 224 -1.7855 2.00000 225 -1.7822 2.00000 226 -1.7514 2.00000 227 -1.7310 2.00000 228 -1.7204 2.00000 229 -1.5892 2.00000 230 -1.5865 2.00000 231 -1.5413 2.00000 232 -1.5373 2.00000 233 -1.5189 2.00000 234 -1.4658 2.00000 235 -1.4111 2.00000 236 -1.4024 2.00000 237 -1.3352 2.00000 238 -1.2788 2.00000 239 -1.2753 2.00000 240 -1.2278 2.00000 241 -1.2243 2.00000 242 -1.1985 2.00000 243 -1.1890 2.00000 244 -1.1723 2.00000 245 -1.1397 2.00000 246 -1.1167 2.00000 247 -1.0998 2.00000 248 -1.0908 2.00000 249 -1.0563 2.00000 250 -1.0289 2.00000 251 -1.0218 2.00000 252 -1.0106 2.00000 253 -0.9843 2.00000 254 -0.9673 2.00000 255 -0.9366 2.00000 256 -0.9260 2.00000 257 -0.9247 2.00000 258 -0.8961 2.00000 259 -0.8920 2.00000 260 -0.8664 2.00000 261 -0.8633 2.00000 262 -0.8272 2.00000 263 -0.8214 2.00000 264 -0.8047 2.00000 265 -0.7956 2.00000 266 -0.7816 2.00000 267 -0.7729 2.00000 268 -0.7448 2.00000 269 -0.7254 2.00000 270 -0.7226 2.00000 271 -0.6868 2.00000 272 -0.6595 2.00000 273 -0.6571 2.00000 274 -0.6379 2.00000 275 -0.5800 2.00000 276 -0.5686 2.00000 277 -0.5641 2.00000 278 -0.4900 2.00000 279 -0.3730 2.00000 280 -0.3620 2.00000 281 4.9997 0.00000 282 5.1800 0.00000 283 6.1028 0.00000 284 6.1870 0.00000 285 6.4201 0.00000 286 6.6054 0.00000 287 6.6462 0.00000 288 6.7844 0.00000 289 6.9251 0.00000 290 7.0341 0.00000 291 7.1077 0.00000 292 7.2006 0.00000 293 7.2786 0.00000 294 7.2972 0.00000 295 7.3147 0.00000 296 7.3643 0.00000 297 7.3877 0.00000 298 7.4972 0.00000 299 7.5592 0.00000 300 7.5657 0.00000 301 7.6327 0.00000 302 7.6332 0.00000 303 7.7140 0.00000 304 7.7684 0.00000 305 7.7756 0.00000 306 7.7988 0.00000 307 7.8836 0.00000 308 7.9122 0.00000 309 7.9150 0.00000 310 7.9581 0.00000 311 7.9635 0.00000 312 8.0030 0.00000 313 8.0394 0.00000 314 8.0495 0.00000 315 8.0843 0.00000 316 8.0984 0.00000 317 8.1452 0.00000 318 8.1999 0.00000 319 8.2169 0.00000 320 8.2449 0.00000 321 8.3094 0.00000 322 8.3164 0.00000 323 8.3541 0.00000 324 8.3997 0.00000 325 8.4404 0.00000 326 8.4596 0.00000 327 8.4871 0.00000 328 8.4887 0.00000 329 8.5265 0.00000 330 8.5425 0.00000 331 8.5761 0.00000 332 8.6470 0.00000 333 8.6502 0.00000 334 8.7131 0.00000 335 8.7238 0.00000 336 8.7940 0.00000 337 8.8004 0.00000 338 8.8459 0.00000 339 8.8635 0.00000 340 8.9398 0.00000 341 8.9496 0.00000 342 8.9827 0.00000 343 8.9838 0.00000 344 9.0157 0.00000 345 9.0200 0.00000 346 9.0373 0.00000 347 9.1340 0.00000 348 9.1798 0.00000 349 9.1928 0.00000 350 9.2035 0.00000 351 9.2320 0.00000 352 9.2464 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9953 2.00000 2 -27.9953 2.00000 3 -27.6468 2.00000 4 -27.6468 2.00000 5 -27.5530 2.00000 6 -27.5529 2.00000 7 -27.5466 2.00000 8 -27.5465 2.00000 9 -23.4814 2.00000 10 -23.4750 2.00000 11 -23.4157 2.00000 12 -23.4091 2.00000 13 -23.1149 2.00000 14 -23.1073 2.00000 15 -23.0531 2.00000 16 -23.0506 2.00000 17 -20.0137 2.00000 18 -19.9811 2.00000 19 -19.9454 2.00000 20 -19.9090 2.00000 21 -19.7724 2.00000 22 -19.7541 2.00000 23 -19.7352 2.00000 24 -19.7326 2.00000 25 -19.6885 2.00000 26 -19.6588 2.00000 27 -19.6325 2.00000 28 -19.6306 2.00000 29 -19.5511 2.00000 30 -19.5506 2.00000 31 -19.5490 2.00000 32 -19.5290 2.00000 33 -19.5246 2.00000 34 -19.5048 2.00000 35 -19.4876 2.00000 36 -19.4857 2.00000 37 -19.3065 2.00000 38 -19.2869 2.00000 39 -19.2446 2.00000 40 -19.2238 2.00000 41 -19.2224 2.00000 42 -19.2103 2.00000 43 -19.1931 2.00000 44 -19.1807 2.00000 45 -19.1770 2.00000 46 -19.1766 2.00000 47 -19.1180 2.00000 48 -19.1115 2.00000 49 -19.0820 2.00000 50 -19.0731 2.00000 51 -18.9580 2.00000 52 -18.9207 2.00000 53 -18.9192 2.00000 54 -18.9112 2.00000 55 -18.8757 2.00000 56 -18.8584 2.00000 57 -18.8542 2.00000 58 -18.8538 2.00000 59 -18.8253 2.00000 60 -18.8042 2.00000 61 -18.7694 2.00000 62 -18.7442 2.00000 63 -13.4377 2.00000 64 -13.4361 2.00000 65 -12.8741 2.00000 66 -12.8693 2.00000 67 -12.8090 2.00000 68 -12.8070 2.00000 69 -12.7315 2.00000 70 -12.7281 2.00000 71 -11.5088 2.00000 72 -11.5078 2.00000 73 -11.5004 2.00000 74 -11.4998 2.00000 75 -11.4692 2.00000 76 -11.4690 2.00000 77 -11.1849 2.00000 78 -11.1804 2.00000 79 -11.1607 2.00000 80 -11.1564 2.00000 81 -11.1557 2.00000 82 -11.1501 2.00000 83 -11.1324 2.00000 84 -11.1271 2.00000 85 -11.1019 2.00000 86 -11.0997 2.00000 87 -11.0732 2.00000 88 -11.0685 2.00000 89 -11.0503 2.00000 90 -11.0447 2.00000 91 -11.0441 2.00000 92 -11.0426 2.00000 93 -11.0334 2.00000 94 -11.0314 2.00000 95 -9.4842 2.00000 96 -9.3014 2.00000 97 -9.2677 2.00000 98 -9.1169 2.00000 99 -9.0384 2.00000 100 -8.8630 2.00000 101 -8.8532 2.00000 102 -8.6185 2.00000 103 -8.0755 2.00000 104 -7.9420 2.00000 105 -7.8638 2.00000 106 -7.7214 2.00000 107 -7.6929 2.00000 108 -7.6658 2.00000 109 -7.6374 2.00000 110 -7.6158 2.00000 111 -7.6091 2.00000 112 -7.4882 2.00000 113 -7.4615 2.00000 114 -7.4539 2.00000 115 -7.4375 2.00000 116 -7.4212 2.00000 117 -7.3925 2.00000 118 -7.3533 2.00000 119 -7.3144 2.00000 120 -7.2970 2.00000 121 -7.2446 2.00000 122 -7.2233 2.00000 123 -7.1963 2.00000 124 -7.0873 2.00000 125 -7.0203 2.00000 126 -6.9719 2.00000 127 -6.9574 2.00000 128 -6.8895 2.00000 129 -6.8214 2.00000 130 -6.7514 2.00000 131 -6.6414 2.00000 132 -6.6309 2.00000 133 -6.6149 2.00000 134 -6.5669 2.00000 135 -6.5399 2.00000 136 -6.5393 2.00000 137 -6.4234 2.00000 138 -6.3687 2.00000 139 -6.3478 2.00000 140 -6.2341 2.00000 141 -6.2273 2.00000 142 -6.1945 2.00000 143 -6.1010 2.00000 144 -6.0833 2.00000 145 -5.9589 2.00000 146 -5.9184 2.00000 147 -5.7340 2.00000 148 -5.7289 2.00000 149 -5.3709 2.00000 150 -5.2732 2.00000 151 -5.2240 2.00000 152 -5.1488 2.00000 153 -4.9409 2.00000 154 -4.8977 2.00000 155 -4.8111 2.00000 156 -4.7897 2.00000 157 -4.7886 2.00000 158 -4.6846 2.00000 159 -4.6593 2.00000 160 -4.5771 2.00000 161 -4.5559 2.00000 162 -4.5467 2.00000 163 -4.5096 2.00000 164 -4.3721 2.00000 165 -4.3429 2.00000 166 -4.3323 2.00000 167 -4.1535 2.00000 168 -4.1160 2.00000 169 -3.8516 2.00000 170 -3.7419 2.00000 171 -3.7389 2.00000 172 -3.6983 2.00000 173 -3.6465 2.00000 174 -3.6384 2.00000 175 -3.5215 2.00000 176 -3.5102 2.00000 177 -3.4984 2.00000 178 -3.4275 2.00000 179 -3.4117 2.00000 180 -3.4064 2.00000 181 -3.2961 2.00000 182 -3.2722 2.00000 183 -3.2371 2.00000 184 -3.2215 2.00000 185 -3.2007 2.00000 186 -3.1777 2.00000 187 -3.1706 2.00000 188 -3.1607 2.00000 189 -3.1082 2.00000 190 -3.1009 2.00000 191 -3.0832 2.00000 192 -3.0188 2.00000 193 -3.0032 2.00000 194 -2.9432 2.00000 195 -2.9155 2.00000 196 -2.8841 2.00000 197 -2.8608 2.00000 198 -2.8154 2.00000 199 -2.7925 2.00000 200 -2.7366 2.00000 201 -2.7328 2.00000 202 -2.6851 2.00000 203 -2.5860 2.00000 204 -2.5746 2.00000 205 -2.5584 2.00000 206 -2.5444 2.00000 207 -2.5280 2.00000 208 -2.4927 2.00000 209 -2.4288 2.00000 210 -2.3789 2.00000 211 -2.3317 2.00000 212 -2.2746 2.00000 213 -2.2703 2.00000 214 -2.2600 2.00000 215 -2.2079 2.00000 216 -2.2037 2.00000 217 -2.1998 2.00000 218 -2.1107 2.00000 219 -2.0735 2.00000 220 -2.0264 2.00000 221 -1.9604 2.00000 222 -1.9571 2.00000 223 -1.9106 2.00000 224 -1.7969 2.00000 225 -1.7730 2.00000 226 -1.7700 2.00000 227 -1.7505 2.00000 228 -1.7065 2.00000 229 -1.5953 2.00000 230 -1.5712 2.00000 231 -1.5459 2.00000 232 -1.5253 2.00000 233 -1.5236 2.00000 234 -1.4599 2.00000 235 -1.4096 2.00000 236 -1.3973 2.00000 237 -1.3477 2.00000 238 -1.2759 2.00000 239 -1.2661 2.00000 240 -1.2597 2.00000 241 -1.2361 2.00000 242 -1.2016 2.00000 243 -1.1804 2.00000 244 -1.1770 2.00000 245 -1.1397 2.00000 246 -1.1205 2.00000 247 -1.0785 2.00000 248 -1.0734 2.00000 249 -1.0637 2.00000 250 -1.0426 2.00000 251 -1.0208 2.00000 252 -1.0042 2.00000 253 -0.9647 2.00000 254 -0.9574 2.00000 255 -0.9562 2.00000 256 -0.9115 2.00000 257 -0.9104 2.00000 258 -0.8950 2.00000 259 -0.8941 2.00000 260 -0.8884 2.00000 261 -0.8783 2.00000 262 -0.8430 2.00000 263 -0.8348 2.00000 264 -0.8097 2.00000 265 -0.7887 2.00000 266 -0.7785 2.00000 267 -0.7760 2.00000 268 -0.7212 2.00000 269 -0.7168 2.00000 270 -0.7015 2.00000 271 -0.6851 2.00000 272 -0.6833 2.00000 273 -0.6579 2.00000 274 -0.6383 2.00000 275 -0.5905 2.00000 276 -0.5681 2.00000 277 -0.5648 2.00000 278 -0.4956 2.00000 279 -0.3695 2.00000 280 -0.3541 2.00000 281 5.1806 0.00000 282 5.3969 0.00000 283 5.4483 0.00000 284 5.9810 0.00000 285 6.5473 0.00000 286 6.6570 0.00000 287 6.8766 0.00000 288 6.9410 0.00000 289 6.9542 0.00000 290 7.0998 0.00000 291 7.1165 0.00000 292 7.1421 0.00000 293 7.2765 0.00000 294 7.3475 0.00000 295 7.3753 0.00000 296 7.3759 0.00000 297 7.4046 0.00000 298 7.4473 0.00000 299 7.4538 0.00000 300 7.5404 0.00000 301 7.5753 0.00000 302 7.7413 0.00000 303 7.7416 0.00000 304 7.7610 0.00000 305 7.7952 0.00000 306 7.8420 0.00000 307 7.8423 0.00000 308 7.9096 0.00000 309 7.9156 0.00000 310 7.9390 0.00000 311 7.9734 0.00000 312 7.9872 0.00000 313 8.0384 0.00000 314 8.0512 0.00000 315 8.0730 0.00000 316 8.0867 0.00000 317 8.1426 0.00000 318 8.1429 0.00000 319 8.1795 0.00000 320 8.2417 0.00000 321 8.2506 0.00000 322 8.2615 0.00000 323 8.4044 0.00000 324 8.4045 0.00000 325 8.4368 0.00000 326 8.4523 0.00000 327 8.4924 0.00000 328 8.5032 0.00000 329 8.5712 0.00000 330 8.5879 0.00000 331 8.6230 0.00000 332 8.6931 0.00000 333 8.6967 0.00000 334 8.7403 0.00000 335 8.7406 0.00000 336 8.7734 0.00000 337 8.7917 0.00000 338 8.8019 0.00000 339 8.8205 0.00000 340 8.8406 0.00000 341 8.8996 0.00000 342 8.9086 0.00000 343 8.9229 0.00000 344 9.0256 0.00000 345 9.0509 0.00000 346 9.0564 0.00000 347 9.0589 0.00000 348 9.0975 0.00000 349 9.1357 0.00000 350 9.1975 0.00000 351 9.2396 0.00000 352 9.2430 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9953 2.00000 2 -27.9953 2.00000 3 -27.6469 2.00000 4 -27.6468 2.00000 5 -27.5529 2.00000 6 -27.5529 2.00000 7 -27.5466 2.00000 8 -27.5465 2.00000 9 -23.4827 2.00000 10 -23.4732 2.00000 11 -23.4138 2.00000 12 -23.4106 2.00000 13 -23.1141 2.00000 14 -23.1086 2.00000 15 -23.0543 2.00000 16 -23.0495 2.00000 17 -20.0210 2.00000 18 -19.9908 2.00000 19 -19.9388 2.00000 20 -19.8990 2.00000 21 -19.7715 2.00000 22 -19.7625 2.00000 23 -19.7287 2.00000 24 -19.7281 2.00000 25 -19.6815 2.00000 26 -19.6666 2.00000 27 -19.6301 2.00000 28 -19.6270 2.00000 29 -19.5570 2.00000 30 -19.5521 2.00000 31 -19.5469 2.00000 32 -19.5456 2.00000 33 -19.5241 2.00000 34 -19.4918 2.00000 35 -19.4850 2.00000 36 -19.4818 2.00000 37 -19.3093 2.00000 38 -19.2809 2.00000 39 -19.2343 2.00000 40 -19.2339 2.00000 41 -19.2163 2.00000 42 -19.2073 2.00000 43 -19.1894 2.00000 44 -19.1886 2.00000 45 -19.1793 2.00000 46 -19.1642 2.00000 47 -19.1209 2.00000 48 -19.1099 2.00000 49 -19.1009 2.00000 50 -19.0657 2.00000 51 -18.9572 2.00000 52 -18.9224 2.00000 53 -18.9209 2.00000 54 -18.9126 2.00000 55 -18.8745 2.00000 56 -18.8601 2.00000 57 -18.8565 2.00000 58 -18.8563 2.00000 59 -18.8243 2.00000 60 -18.8035 2.00000 61 -18.7692 2.00000 62 -18.7440 2.00000 63 -13.4400 2.00000 64 -13.4395 2.00000 65 -12.8764 2.00000 66 -12.8712 2.00000 67 -12.7998 2.00000 68 -12.7988 2.00000 69 -12.7317 2.00000 70 -12.7274 2.00000 71 -11.5092 2.00000 72 -11.5086 2.00000 73 -11.5013 2.00000 74 -11.4995 2.00000 75 -11.4725 2.00000 76 -11.4719 2.00000 77 -11.1855 2.00000 78 -11.1806 2.00000 79 -11.1616 2.00000 80 -11.1557 2.00000 81 -11.1548 2.00000 82 -11.1506 2.00000 83 -11.1332 2.00000 84 -11.1284 2.00000 85 -11.1022 2.00000 86 -11.0985 2.00000 87 -11.0731 2.00000 88 -11.0686 2.00000 89 -11.0489 2.00000 90 -11.0456 2.00000 91 -11.0448 2.00000 92 -11.0431 2.00000 93 -11.0337 2.00000 94 -11.0310 2.00000 95 -9.4454 2.00000 96 -9.2533 2.00000 97 -9.2344 2.00000 98 -9.0959 2.00000 99 -9.0501 2.00000 100 -8.8932 2.00000 101 -8.8886 2.00000 102 -8.7299 2.00000 103 -8.0468 2.00000 104 -7.9757 2.00000 105 -7.9161 2.00000 106 -7.6996 2.00000 107 -7.6953 2.00000 108 -7.6810 2.00000 109 -7.6416 2.00000 110 -7.6044 2.00000 111 -7.5957 2.00000 112 -7.5079 2.00000 113 -7.4933 2.00000 114 -7.4554 2.00000 115 -7.4417 2.00000 116 -7.4195 2.00000 117 -7.3931 2.00000 118 -7.3392 2.00000 119 -7.3078 2.00000 120 -7.2913 2.00000 121 -7.2832 2.00000 122 -7.1895 2.00000 123 -7.1490 2.00000 124 -7.0862 2.00000 125 -7.0379 2.00000 126 -6.9344 2.00000 127 -6.9125 2.00000 128 -6.8996 2.00000 129 -6.7496 2.00000 130 -6.7301 2.00000 131 -6.6832 2.00000 132 -6.6518 2.00000 133 -6.5910 2.00000 134 -6.5879 2.00000 135 -6.5580 2.00000 136 -6.5146 2.00000 137 -6.4027 2.00000 138 -6.3444 2.00000 139 -6.2865 2.00000 140 -6.2792 2.00000 141 -6.2687 2.00000 142 -6.1628 2.00000 143 -6.1342 2.00000 144 -6.1334 2.00000 145 -5.9489 2.00000 146 -5.9302 2.00000 147 -5.7483 2.00000 148 -5.7066 2.00000 149 -5.3597 2.00000 150 -5.2861 2.00000 151 -5.1582 2.00000 152 -5.1347 2.00000 153 -4.9780 2.00000 154 -4.8816 2.00000 155 -4.8340 2.00000 156 -4.8203 2.00000 157 -4.7976 2.00000 158 -4.6689 2.00000 159 -4.6510 2.00000 160 -4.6093 2.00000 161 -4.5810 2.00000 162 -4.5608 2.00000 163 -4.4678 2.00000 164 -4.3667 2.00000 165 -4.3121 2.00000 166 -4.2745 2.00000 167 -4.2299 2.00000 168 -4.2024 2.00000 169 -3.8159 2.00000 170 -3.8068 2.00000 171 -3.7750 2.00000 172 -3.6648 2.00000 173 -3.6090 2.00000 174 -3.5788 2.00000 175 -3.5100 2.00000 176 -3.4638 2.00000 177 -3.4055 2.00000 178 -3.3647 2.00000 179 -3.3587 2.00000 180 -3.3107 2.00000 181 -3.3012 2.00000 182 -3.2707 2.00000 183 -3.2128 2.00000 184 -3.2063 2.00000 185 -3.1952 2.00000 186 -3.1909 2.00000 187 -3.1517 2.00000 188 -3.1510 2.00000 189 -3.1297 2.00000 190 -3.1175 2.00000 191 -3.0767 2.00000 192 -3.0517 2.00000 193 -3.0459 2.00000 194 -2.9767 2.00000 195 -2.9459 2.00000 196 -2.9213 2.00000 197 -2.8944 2.00000 198 -2.8717 2.00000 199 -2.8114 2.00000 200 -2.7769 2.00000 201 -2.7465 2.00000 202 -2.6695 2.00000 203 -2.6311 2.00000 204 -2.6137 2.00000 205 -2.6120 2.00000 206 -2.6026 2.00000 207 -2.5371 2.00000 208 -2.5232 2.00000 209 -2.4014 2.00000 210 -2.3880 2.00000 211 -2.3283 2.00000 212 -2.3117 2.00000 213 -2.2460 2.00000 214 -2.2417 2.00000 215 -2.2055 2.00000 216 -2.1883 2.00000 217 -2.1495 2.00000 218 -2.0327 2.00000 219 -2.0139 2.00000 220 -2.0066 2.00000 221 -1.9632 2.00000 222 -1.9479 2.00000 223 -1.8676 2.00000 224 -1.7864 2.00000 225 -1.7600 2.00000 226 -1.7561 2.00000 227 -1.7497 2.00000 228 -1.7432 2.00000 229 -1.5654 2.00000 230 -1.5613 2.00000 231 -1.5429 2.00000 232 -1.5411 2.00000 233 -1.5173 2.00000 234 -1.4841 2.00000 235 -1.4334 2.00000 236 -1.4105 2.00000 237 -1.3367 2.00000 238 -1.3054 2.00000 239 -1.2728 2.00000 240 -1.2364 2.00000 241 -1.2076 2.00000 242 -1.1954 2.00000 243 -1.1814 2.00000 244 -1.1770 2.00000 245 -1.1479 2.00000 246 -1.1163 2.00000 247 -1.0859 2.00000 248 -1.0705 2.00000 249 -1.0510 2.00000 250 -1.0367 2.00000 251 -1.0052 2.00000 252 -0.9951 2.00000 253 -0.9709 2.00000 254 -0.9507 2.00000 255 -0.9436 2.00000 256 -0.9315 2.00000 257 -0.9135 2.00000 258 -0.9127 2.00000 259 -0.9004 2.00000 260 -0.8935 2.00000 261 -0.8705 2.00000 262 -0.8624 2.00000 263 -0.8462 2.00000 264 -0.8322 2.00000 265 -0.8122 2.00000 266 -0.7948 2.00000 267 -0.7542 2.00000 268 -0.7540 2.00000 269 -0.7383 2.00000 270 -0.7259 2.00000 271 -0.7251 2.00000 272 -0.6647 2.00000 273 -0.6555 2.00000 274 -0.6481 2.00000 275 -0.5781 2.00000 276 -0.5718 2.00000 277 -0.5564 2.00000 278 -0.5375 2.00000 279 -0.3678 2.00000 280 -0.3428 2.00000 281 5.2199 0.00000 282 5.4637 0.00000 283 6.2215 0.00000 284 6.2297 0.00000 285 6.3481 0.00000 286 6.4396 0.00000 287 6.5706 0.00000 288 6.7762 0.00000 289 6.8010 0.00000 290 6.8765 0.00000 291 7.0249 0.00000 292 7.0665 0.00000 293 7.1192 0.00000 294 7.1398 0.00000 295 7.2742 0.00000 296 7.3241 0.00000 297 7.3285 0.00000 298 7.3520 0.00000 299 7.3731 0.00000 300 7.6120 0.00000 301 7.6195 0.00000 302 7.6322 0.00000 303 7.7311 0.00000 304 7.7632 0.00000 305 7.7773 0.00000 306 7.8272 0.00000 307 7.8759 0.00000 308 7.9310 0.00000 309 7.9554 0.00000 310 8.0408 0.00000 311 8.0456 0.00000 312 8.0636 0.00000 313 8.0747 0.00000 314 8.0859 0.00000 315 8.1195 0.00000 316 8.1785 0.00000 317 8.2230 0.00000 318 8.2417 0.00000 319 8.2435 0.00000 320 8.2881 0.00000 321 8.3368 0.00000 322 8.3898 0.00000 323 8.3995 0.00000 324 8.4142 0.00000 325 8.4894 0.00000 326 8.5183 0.00000 327 8.5448 0.00000 328 8.5507 0.00000 329 8.5507 0.00000 330 8.5861 0.00000 331 8.5909 0.00000 332 8.7461 0.00000 333 8.7587 0.00000 334 8.7643 0.00000 335 8.7890 0.00000 336 8.7968 0.00000 337 8.8284 0.00000 338 8.8779 0.00000 339 8.8824 0.00000 340 8.9020 0.00000 341 8.9112 0.00000 342 8.9296 0.00000 343 8.9861 0.00000 344 8.9893 0.00000 345 9.0829 0.00000 346 9.0880 0.00000 347 9.1005 0.00000 348 9.1145 0.00000 349 9.1300 0.00000 350 9.1303 0.00000 351 9.2359 0.00000 352 9.2753 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9953 2.00000 2 -27.9953 2.00000 3 -27.6468 2.00000 4 -27.6468 2.00000 5 -27.5529 2.00000 6 -27.5529 2.00000 7 -27.5466 2.00000 8 -27.5466 2.00000 9 -23.4819 2.00000 10 -23.4740 2.00000 11 -23.4148 2.00000 12 -23.4098 2.00000 13 -23.1147 2.00000 14 -23.1081 2.00000 15 -23.0538 2.00000 16 -23.0501 2.00000 17 -20.0209 2.00000 18 -19.9912 2.00000 19 -19.9388 2.00000 20 -19.8995 2.00000 21 -19.7689 2.00000 22 -19.7615 2.00000 23 -19.7313 2.00000 24 -19.7298 2.00000 25 -19.6800 2.00000 26 -19.6672 2.00000 27 -19.6302 2.00000 28 -19.6287 2.00000 29 -19.5578 2.00000 30 -19.5530 2.00000 31 -19.5466 2.00000 32 -19.5446 2.00000 33 -19.5231 2.00000 34 -19.4926 2.00000 35 -19.4886 2.00000 36 -19.4780 2.00000 37 -19.3059 2.00000 38 -19.2841 2.00000 39 -19.2388 2.00000 40 -19.2289 2.00000 41 -19.2182 2.00000 42 -19.2086 2.00000 43 -19.1919 2.00000 44 -19.1862 2.00000 45 -19.1781 2.00000 46 -19.1665 2.00000 47 -19.1152 2.00000 48 -19.1139 2.00000 49 -19.0937 2.00000 50 -19.0712 2.00000 51 -18.9586 2.00000 52 -18.9226 2.00000 53 -18.9200 2.00000 54 -18.9129 2.00000 55 -18.8752 2.00000 56 -18.8595 2.00000 57 -18.8570 2.00000 58 -18.8553 2.00000 59 -18.8246 2.00000 60 -18.8035 2.00000 61 -18.7692 2.00000 62 -18.7442 2.00000 63 -13.4399 2.00000 64 -13.4396 2.00000 65 -12.8741 2.00000 66 -12.8737 2.00000 67 -12.7996 2.00000 68 -12.7990 2.00000 69 -12.7295 2.00000 70 -12.7293 2.00000 71 -11.5092 2.00000 72 -11.5089 2.00000 73 -11.5008 2.00000 74 -11.5000 2.00000 75 -11.4723 2.00000 76 -11.4721 2.00000 77 -11.1834 2.00000 78 -11.1834 2.00000 79 -11.1612 2.00000 80 -11.1609 2.00000 81 -11.1494 2.00000 82 -11.1492 2.00000 83 -11.1322 2.00000 84 -11.1319 2.00000 85 -11.1001 2.00000 86 -11.1000 2.00000 87 -11.0708 2.00000 88 -11.0707 2.00000 89 -11.0474 2.00000 90 -11.0471 2.00000 91 -11.0443 2.00000 92 -11.0441 2.00000 93 -11.0323 2.00000 94 -11.0321 2.00000 95 -9.4457 2.00000 96 -9.2525 2.00000 97 -9.2325 2.00000 98 -9.0892 2.00000 99 -9.0522 2.00000 100 -8.9036 2.00000 101 -8.8892 2.00000 102 -8.7257 2.00000 103 -8.0450 2.00000 104 -7.9784 2.00000 105 -7.9141 2.00000 106 -7.7067 2.00000 107 -7.7055 2.00000 108 -7.6606 2.00000 109 -7.6409 2.00000 110 -7.6023 2.00000 111 -7.5747 2.00000 112 -7.5684 2.00000 113 -7.5090 2.00000 114 -7.4394 2.00000 115 -7.4191 2.00000 116 -7.3915 2.00000 117 -7.3804 2.00000 118 -7.3655 2.00000 119 -7.3014 2.00000 120 -7.2830 2.00000 121 -7.2786 2.00000 122 -7.1942 2.00000 123 -7.1620 2.00000 124 -7.0837 2.00000 125 -7.0569 2.00000 126 -6.9259 2.00000 127 -6.9017 2.00000 128 -6.8925 2.00000 129 -6.7685 2.00000 130 -6.7328 2.00000 131 -6.6885 2.00000 132 -6.6777 2.00000 133 -6.5869 2.00000 134 -6.5575 2.00000 135 -6.5502 2.00000 136 -6.5422 2.00000 137 -6.3850 2.00000 138 -6.3083 2.00000 139 -6.3047 2.00000 140 -6.2923 2.00000 141 -6.2648 2.00000 142 -6.1553 2.00000 143 -6.1504 2.00000 144 -6.1334 2.00000 145 -5.9441 2.00000 146 -5.9332 2.00000 147 -5.7363 2.00000 148 -5.7197 2.00000 149 -5.3349 2.00000 150 -5.2961 2.00000 151 -5.1631 2.00000 152 -5.1560 2.00000 153 -4.9328 2.00000 154 -4.9319 2.00000 155 -4.8305 2.00000 156 -4.7996 2.00000 157 -4.7609 2.00000 158 -4.7322 2.00000 159 -4.6165 2.00000 160 -4.5966 2.00000 161 -4.5953 2.00000 162 -4.5684 2.00000 163 -4.4300 2.00000 164 -4.4197 2.00000 165 -4.3107 2.00000 166 -4.2813 2.00000 167 -4.2351 2.00000 168 -4.1968 2.00000 169 -3.8211 2.00000 170 -3.8112 2.00000 171 -3.7678 2.00000 172 -3.6522 2.00000 173 -3.5988 2.00000 174 -3.5960 2.00000 175 -3.5203 2.00000 176 -3.4494 2.00000 177 -3.3872 2.00000 178 -3.3559 2.00000 179 -3.3521 2.00000 180 -3.3401 2.00000 181 -3.3188 2.00000 182 -3.2551 2.00000 183 -3.2307 2.00000 184 -3.2153 2.00000 185 -3.1969 2.00000 186 -3.1797 2.00000 187 -3.1669 2.00000 188 -3.1343 2.00000 189 -3.1191 2.00000 190 -3.1048 2.00000 191 -3.0745 2.00000 192 -3.0600 2.00000 193 -3.0425 2.00000 194 -2.9599 2.00000 195 -2.9402 2.00000 196 -2.9194 2.00000 197 -2.8795 2.00000 198 -2.8650 2.00000 199 -2.7870 2.00000 200 -2.7825 2.00000 201 -2.7453 2.00000 202 -2.7381 2.00000 203 -2.6351 2.00000 204 -2.6304 2.00000 205 -2.6070 2.00000 206 -2.5833 2.00000 207 -2.5394 2.00000 208 -2.5294 2.00000 209 -2.3940 2.00000 210 -2.3620 2.00000 211 -2.3263 2.00000 212 -2.3077 2.00000 213 -2.2588 2.00000 214 -2.2507 2.00000 215 -2.1899 2.00000 216 -2.1821 2.00000 217 -2.1653 2.00000 218 -2.0483 2.00000 219 -2.0422 2.00000 220 -1.9727 2.00000 221 -1.9559 2.00000 222 -1.9553 2.00000 223 -1.8745 2.00000 224 -1.7776 2.00000 225 -1.7748 2.00000 226 -1.7657 2.00000 227 -1.7567 2.00000 228 -1.7433 2.00000 229 -1.5701 2.00000 230 -1.5542 2.00000 231 -1.5478 2.00000 232 -1.5373 2.00000 233 -1.4930 2.00000 234 -1.4795 2.00000 235 -1.4377 2.00000 236 -1.4033 2.00000 237 -1.3398 2.00000 238 -1.3165 2.00000 239 -1.2704 2.00000 240 -1.2318 2.00000 241 -1.2113 2.00000 242 -1.1933 2.00000 243 -1.1846 2.00000 244 -1.1770 2.00000 245 -1.1330 2.00000 246 -1.1281 2.00000 247 -1.1008 2.00000 248 -1.0565 2.00000 249 -1.0559 2.00000 250 -1.0261 2.00000 251 -1.0036 2.00000 252 -0.9949 2.00000 253 -0.9878 2.00000 254 -0.9843 2.00000 255 -0.9496 2.00000 256 -0.9365 2.00000 257 -0.9100 2.00000 258 -0.8960 2.00000 259 -0.8955 2.00000 260 -0.8780 2.00000 261 -0.8601 2.00000 262 -0.8427 2.00000 263 -0.8238 2.00000 264 -0.8188 2.00000 265 -0.8057 2.00000 266 -0.7942 2.00000 267 -0.7912 2.00000 268 -0.7657 2.00000 269 -0.7289 2.00000 270 -0.7270 2.00000 271 -0.7153 2.00000 272 -0.6831 2.00000 273 -0.6586 2.00000 274 -0.6511 2.00000 275 -0.6036 2.00000 276 -0.5813 2.00000 277 -0.5677 2.00000 278 -0.4858 2.00000 279 -0.3687 2.00000 280 -0.3599 2.00000 281 5.3870 0.00000 282 5.6961 0.00000 283 5.8010 0.00000 284 5.8746 0.00000 285 6.4065 0.00000 286 6.4757 0.00000 287 6.6165 0.00000 288 6.7490 0.00000 289 6.7579 0.00000 290 6.9020 0.00000 291 7.0913 0.00000 292 7.1007 0.00000 293 7.1672 0.00000 294 7.2733 0.00000 295 7.2998 0.00000 296 7.3683 0.00000 297 7.3711 0.00000 298 7.4658 0.00000 299 7.5150 0.00000 300 7.5212 0.00000 301 7.5890 0.00000 302 7.6469 0.00000 303 7.6532 0.00000 304 7.7916 0.00000 305 7.8307 0.00000 306 7.8349 0.00000 307 7.8904 0.00000 308 7.9124 0.00000 309 7.9239 0.00000 310 7.9554 0.00000 311 8.0376 0.00000 312 8.0377 0.00000 313 8.0621 0.00000 314 8.1144 0.00000 315 8.1264 0.00000 316 8.1631 0.00000 317 8.1999 0.00000 318 8.2076 0.00000 319 8.2520 0.00000 320 8.2602 0.00000 321 8.3700 0.00000 322 8.3765 0.00000 323 8.4060 0.00000 324 8.4262 0.00000 325 8.4694 0.00000 326 8.4698 0.00000 327 8.5114 0.00000 328 8.5215 0.00000 329 8.5444 0.00000 330 8.5746 0.00000 331 8.6311 0.00000 332 8.6394 0.00000 333 8.6771 0.00000 334 8.7122 0.00000 335 8.7678 0.00000 336 8.8003 0.00000 337 8.8093 0.00000 338 8.8158 0.00000 339 8.8506 0.00000 340 8.9214 0.00000 341 8.9409 0.00000 342 8.9903 0.00000 343 9.0461 0.00000 344 9.0475 0.00000 345 9.0932 0.00000 346 9.1054 0.00000 347 9.1517 0.00000 348 9.1621 0.00000 349 9.1677 0.00000 350 9.1844 0.00000 351 9.1950 0.00000 352 9.2703 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9953 2.00000 2 -27.9953 2.00000 3 -27.6468 2.00000 4 -27.6468 2.00000 5 -27.5529 2.00000 6 -27.5529 2.00000 7 -27.5466 2.00000 8 -27.5465 2.00000 9 -23.4811 2.00000 10 -23.4748 2.00000 11 -23.4156 2.00000 12 -23.4090 2.00000 13 -23.1153 2.00000 14 -23.1076 2.00000 15 -23.0533 2.00000 16 -23.0507 2.00000 17 -20.0215 2.00000 18 -19.9904 2.00000 19 -19.9391 2.00000 20 -19.8990 2.00000 21 -19.7662 2.00000 22 -19.7622 2.00000 23 -19.7346 2.00000 24 -19.7304 2.00000 25 -19.6773 2.00000 26 -19.6676 2.00000 27 -19.6307 2.00000 28 -19.6295 2.00000 29 -19.5569 2.00000 30 -19.5541 2.00000 31 -19.5509 2.00000 32 -19.5396 2.00000 33 -19.5228 2.00000 34 -19.4959 2.00000 35 -19.4885 2.00000 36 -19.4755 2.00000 37 -19.3018 2.00000 38 -19.2864 2.00000 39 -19.2446 2.00000 40 -19.2238 2.00000 41 -19.2204 2.00000 42 -19.2095 2.00000 43 -19.1945 2.00000 44 -19.1810 2.00000 45 -19.1786 2.00000 46 -19.1697 2.00000 47 -19.1167 2.00000 48 -19.1064 2.00000 49 -19.0909 2.00000 50 -19.0766 2.00000 51 -18.9578 2.00000 52 -18.9225 2.00000 53 -18.9212 2.00000 54 -18.9135 2.00000 55 -18.8759 2.00000 56 -18.8583 2.00000 57 -18.8576 2.00000 58 -18.8544 2.00000 59 -18.8247 2.00000 60 -18.8036 2.00000 61 -18.7692 2.00000 62 -18.7443 2.00000 63 -13.4404 2.00000 64 -13.4392 2.00000 65 -12.8760 2.00000 66 -12.8716 2.00000 67 -12.8005 2.00000 68 -12.7978 2.00000 69 -12.7317 2.00000 70 -12.7272 2.00000 71 -11.5092 2.00000 72 -11.5090 2.00000 73 -11.5021 2.00000 74 -11.4986 2.00000 75 -11.4723 2.00000 76 -11.4721 2.00000 77 -11.1854 2.00000 78 -11.1808 2.00000 79 -11.1612 2.00000 80 -11.1565 2.00000 81 -11.1554 2.00000 82 -11.1501 2.00000 83 -11.1341 2.00000 84 -11.1277 2.00000 85 -11.1018 2.00000 86 -11.0995 2.00000 87 -11.0735 2.00000 88 -11.0681 2.00000 89 -11.0491 2.00000 90 -11.0455 2.00000 91 -11.0452 2.00000 92 -11.0429 2.00000 93 -11.0337 2.00000 94 -11.0308 2.00000 95 -9.4458 2.00000 96 -9.2507 2.00000 97 -9.2301 2.00000 98 -9.0803 2.00000 99 -9.0593 2.00000 100 -8.9050 2.00000 101 -8.8981 2.00000 102 -8.7209 2.00000 103 -8.0478 2.00000 104 -7.9749 2.00000 105 -7.9129 2.00000 106 -7.7254 2.00000 107 -7.6896 2.00000 108 -7.6719 2.00000 109 -7.6359 2.00000 110 -7.6141 2.00000 111 -7.5939 2.00000 112 -7.5099 2.00000 113 -7.5027 2.00000 114 -7.4483 2.00000 115 -7.4419 2.00000 116 -7.4029 2.00000 117 -7.3862 2.00000 118 -7.3239 2.00000 119 -7.2941 2.00000 120 -7.2939 2.00000 121 -7.2800 2.00000 122 -7.1880 2.00000 123 -7.1833 2.00000 124 -7.1030 2.00000 125 -7.0355 2.00000 126 -6.9157 2.00000 127 -6.8994 2.00000 128 -6.8836 2.00000 129 -6.7866 2.00000 130 -6.7569 2.00000 131 -6.6749 2.00000 132 -6.6349 2.00000 133 -6.6286 2.00000 134 -6.6220 2.00000 135 -6.5289 2.00000 136 -6.5056 2.00000 137 -6.3667 2.00000 138 -6.3092 2.00000 139 -6.3061 2.00000 140 -6.2912 2.00000 141 -6.2638 2.00000 142 -6.1809 2.00000 143 -6.1325 2.00000 144 -6.1320 2.00000 145 -5.9596 2.00000 146 -5.9136 2.00000 147 -5.7354 2.00000 148 -5.7278 2.00000 149 -5.3480 2.00000 150 -5.2386 2.00000 151 -5.2021 2.00000 152 -5.1522 2.00000 153 -4.9560 2.00000 154 -4.9243 2.00000 155 -4.8279 2.00000 156 -4.8140 2.00000 157 -4.7833 2.00000 158 -4.6647 2.00000 159 -4.6337 2.00000 160 -4.5941 2.00000 161 -4.5839 2.00000 162 -4.5745 2.00000 163 -4.4724 2.00000 164 -4.4051 2.00000 165 -4.3047 2.00000 166 -4.2893 2.00000 167 -4.2304 2.00000 168 -4.2027 2.00000 169 -3.8139 2.00000 170 -3.8114 2.00000 171 -3.7806 2.00000 172 -3.6468 2.00000 173 -3.6201 2.00000 174 -3.5787 2.00000 175 -3.4884 2.00000 176 -3.4410 2.00000 177 -3.3877 2.00000 178 -3.3753 2.00000 179 -3.3483 2.00000 180 -3.3336 2.00000 181 -3.3133 2.00000 182 -3.2779 2.00000 183 -3.2394 2.00000 184 -3.2116 2.00000 185 -3.1798 2.00000 186 -3.1695 2.00000 187 -3.1629 2.00000 188 -3.1226 2.00000 189 -3.1168 2.00000 190 -3.1007 2.00000 191 -3.0898 2.00000 192 -3.0566 2.00000 193 -3.0392 2.00000 194 -2.9880 2.00000 195 -2.9552 2.00000 196 -2.9429 2.00000 197 -2.8747 2.00000 198 -2.8340 2.00000 199 -2.7980 2.00000 200 -2.7701 2.00000 201 -2.7365 2.00000 202 -2.7261 2.00000 203 -2.6390 2.00000 204 -2.6302 2.00000 205 -2.6147 2.00000 206 -2.5698 2.00000 207 -2.5349 2.00000 208 -2.5213 2.00000 209 -2.4317 2.00000 210 -2.3492 2.00000 211 -2.3178 2.00000 212 -2.3042 2.00000 213 -2.2722 2.00000 214 -2.2450 2.00000 215 -2.2003 2.00000 216 -2.1707 2.00000 217 -2.1612 2.00000 218 -2.0611 2.00000 219 -2.0043 2.00000 220 -1.9961 2.00000 221 -1.9669 2.00000 222 -1.9643 2.00000 223 -1.8776 2.00000 224 -1.7941 2.00000 225 -1.7690 2.00000 226 -1.7685 2.00000 227 -1.7602 2.00000 228 -1.7452 2.00000 229 -1.5660 2.00000 230 -1.5512 2.00000 231 -1.5460 2.00000 232 -1.5372 2.00000 233 -1.4811 2.00000 234 -1.4773 2.00000 235 -1.4297 2.00000 236 -1.3992 2.00000 237 -1.3428 2.00000 238 -1.3040 2.00000 239 -1.2659 2.00000 240 -1.2596 2.00000 241 -1.2204 2.00000 242 -1.2124 2.00000 243 -1.1872 2.00000 244 -1.1838 2.00000 245 -1.1555 2.00000 246 -1.1345 2.00000 247 -1.0789 2.00000 248 -1.0721 2.00000 249 -1.0420 2.00000 250 -1.0176 2.00000 251 -1.0020 2.00000 252 -0.9972 2.00000 253 -0.9538 2.00000 254 -0.9526 2.00000 255 -0.9330 2.00000 256 -0.9203 2.00000 257 -0.9175 2.00000 258 -0.9158 2.00000 259 -0.8959 2.00000 260 -0.8673 2.00000 261 -0.8673 2.00000 262 -0.8633 2.00000 263 -0.8552 2.00000 264 -0.8240 2.00000 265 -0.8215 2.00000 266 -0.7870 2.00000 267 -0.7671 2.00000 268 -0.7417 2.00000 269 -0.7351 2.00000 270 -0.7228 2.00000 271 -0.7155 2.00000 272 -0.6818 2.00000 273 -0.6564 2.00000 274 -0.6556 2.00000 275 -0.6205 2.00000 276 -0.5982 2.00000 277 -0.5605 2.00000 278 -0.4908 2.00000 279 -0.3583 2.00000 280 -0.3583 2.00000 281 5.4722 0.00000 282 5.7205 0.00000 283 5.9483 0.00000 284 5.9937 0.00000 285 6.0494 0.00000 286 6.2270 0.00000 287 6.3596 0.00000 288 6.7135 0.00000 289 6.9974 0.00000 290 7.0138 0.00000 291 7.1552 0.00000 292 7.2205 0.00000 293 7.2333 0.00000 294 7.2849 0.00000 295 7.3356 0.00000 296 7.3787 0.00000 297 7.3955 0.00000 298 7.3968 0.00000 299 7.4567 0.00000 300 7.5838 0.00000 301 7.6165 0.00000 302 7.6692 0.00000 303 7.7613 0.00000 304 7.7750 0.00000 305 7.7891 0.00000 306 7.8574 0.00000 307 7.8893 0.00000 308 7.8992 0.00000 309 7.9067 0.00000 310 7.9882 0.00000 311 8.0116 0.00000 312 8.0516 0.00000 313 8.0864 0.00000 314 8.1189 0.00000 315 8.1350 0.00000 316 8.1509 0.00000 317 8.1542 0.00000 318 8.2288 0.00000 319 8.2376 0.00000 320 8.2703 0.00000 321 8.2978 0.00000 322 8.3348 0.00000 323 8.3674 0.00000 324 8.3814 0.00000 325 8.4183 0.00000 326 8.4319 0.00000 327 8.4644 0.00000 328 8.5483 0.00000 329 8.5703 0.00000 330 8.6077 0.00000 331 8.6287 0.00000 332 8.6663 0.00000 333 8.7130 0.00000 334 8.7656 0.00000 335 8.7697 0.00000 336 8.7831 0.00000 337 8.8065 0.00000 338 8.8583 0.00000 339 8.8762 0.00000 340 8.8943 0.00000 341 8.9122 0.00000 342 8.9251 0.00000 343 8.9424 0.00000 344 9.0441 0.00000 345 9.0543 0.00000 346 9.1030 0.00000 347 9.1805 0.00000 348 9.2143 0.00000 349 9.2151 0.00000 350 9.2322 0.00000 351 9.2605 0.00000 352 9.2656 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.150 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.150 -2.159 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.728 0.000 -0.000 -16.482 0.000 -0.000 -0.001 -0.001 0.000 -16.731 0.001 0.000 -16.485 0.001 -0.001 -0.001 -0.000 0.001 -16.730 -0.000 0.001 -16.484 0.000 0.000 -16.482 0.000 -0.000 -16.233 0.000 -0.000 -0.001 -0.001 0.000 -16.485 0.001 0.000 -16.235 0.001 -0.001 -0.001 -0.000 0.001 -16.484 -0.000 0.001 -16.234 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.083 0.016 0.000 -0.072 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.391 0.000 0.000 -1.363 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.017 0.083 0.000 3.229 0.003 0.000 -1.235 0.006 0.000 0.000 0.033 -0.014 -0.005 -0.026 0.016 0.000 0.003 3.327 0.000 0.007 -1.317 0.000 0.000 -0.019 -0.009 -0.010 0.000 0.000 -1.363 0.000 0.000 1.346 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.072 0.000 -1.235 0.007 0.000 1.251 -0.016 0.000 0.000 -0.027 0.014 0.005 0.026 -0.002 0.000 0.006 -1.317 0.000 -0.016 1.317 0.000 0.000 0.014 0.008 0.011 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.019 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2995684 Edisp (eV): -12.70518 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.16963 1160.16963 1160.16963 Ewald -5421.11383 -8317.92134 -7302.43435 0.00000 0.00000 402.84034 Hartree 5829.86847 3881.09365 4329.35569 0.00001 0.00002 267.76923 E(xc) -2509.73122 -2514.26141 -2510.99333 0.00014 0.00002 1.24729 Local -8697.89463 -4061.22035 -5322.19969 0.00178 -0.00002 -646.71067 n-local -688.17658 -696.78822 -688.67932 -0.01461 -0.00013 -1.78572 augment 157.26533 170.38753 156.26169 -0.00193 0.00005 -0.71066 Kinetic 10183.21439 10393.38686 10192.06274 0.06243 0.00108 -22.96232 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83027 -14.89071 -13.59289 -0.00000 0.00000 0.32443 ------------------------------------------------------------------------------------- Total -0.22870 -0.04435 -0.04982 0.00000 0.00000 0.01191 in kB -0.24619 -0.04774 -0.05363 0.00000 0.00000 0.01282 external pressure = -0.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.35 direct lattice vectors reciprocal lattice vectors 19.742545936 0.000000000 -0.104473903 0.050676557 -0.062520766 0.004635166 9.871272968 7.997342896 -0.052236951 0.000000000 0.125041531 0.000000000 -0.862627318 0.000000000 9.431158366 0.000561371 0.000000000 0.106082860 length of vectors 19.742822362 12.704418605 9.470526596 0.080612929 0.125041531 0.106084345 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.146E-04 0.498E+02 0.128E+03 0.155E-10 -.503E+02 0.589E+00 0.000E+00 0.490E+00 0.196E-03 -.203E-06 -.146E-02 0.128E+03 -.146E-04 -.498E+02 -.128E+03 -.148E-10 0.503E+02 -.589E+00 0.000E+00 -.490E+00 -.196E-03 0.203E-06 0.146E-02 -.134E+03 -.190E-05 0.579E+02 0.133E+03 0.240E-11 -.581E+02 0.671E+00 0.000E+00 0.197E+00 0.303E-02 0.298E-06 0.252E-02 0.134E+03 0.190E-05 -.579E+02 -.133E+03 0.313E-10 0.581E+02 -.671E+00 0.000E+00 -.197E+00 -.303E-02 -.298E-06 -.252E-02 -.355E+02 -.766E+02 -.644E+02 0.350E+02 0.760E+02 0.649E+02 0.490E+00 0.578E+00 -.457E+00 0.167E-02 -.628E-03 -.155E-02 0.355E+02 -.766E+02 0.644E+02 -.350E+02 0.760E+02 -.649E+02 -.490E+00 0.578E+00 0.457E+00 -.167E-02 -.627E-03 0.155E-02 0.355E+02 0.766E+02 0.644E+02 -.350E+02 -.760E+02 -.649E+02 -.490E+00 -.578E+00 0.457E+00 -.167E-02 0.628E-03 0.155E-02 -.355E+02 0.766E+02 -.644E+02 0.350E+02 -.760E+02 0.649E+02 0.490E+00 -.578E+00 -.457E+00 0.167E-02 0.627E-03 -.155E-02 -.706E-12 0.286E-13 -.211E-11 -.102E-13 0.493E-12 -.661E-12 -.852E-28 0.000E+00 0.000E+00 -.466E-12 -.606E-12 0.133E-11 -.480E-13 0.989E-13 0.520E-13 0.381E-11 -.939E-11 -.232E-11 0.189E-28 0.000E+00 0.000E+00 0.185E-12 0.122E-12 -.188E-11 -.497E-13 -.278E-13 -.286E-13 -.684E-13 0.500E-14 -.518E-13 -.505E-28 0.000E+00 -.404E-27 -.418E-12 -.343E-12 0.898E-12 -.489E-12 -.396E-12 0.187E-11 0.547E-13 0.155E-14 0.706E-12 0.505E-28 0.000E+00 0.000E+00 -.193E-12 0.745E-12 0.594E-12 -.155E+01 0.152E+01 0.330E+01 0.151E+01 -.136E+01 -.374E+01 0.449E-01 -.129E+00 0.430E+00 0.666E-04 0.273E-03 0.461E-03 0.155E+01 0.152E+01 -.330E+01 -.151E+01 -.136E+01 0.374E+01 -.449E-01 -.129E+00 -.430E+00 -.665E-04 0.273E-03 -.461E-03 0.155E+01 -.152E+01 -.330E+01 -.151E+01 0.136E+01 0.374E+01 -.449E-01 0.129E+00 -.430E+00 -.666E-04 -.273E-03 -.461E-03 -.155E+01 -.152E+01 0.330E+01 0.151E+01 0.136E+01 -.374E+01 0.449E-01 0.129E+00 0.430E+00 0.665E-04 -.273E-03 0.461E-03 -.565E+02 -.150E+00 -.316E+01 0.555E+02 -.161E+01 0.396E+01 0.107E+01 0.177E+01 -.803E+00 0.177E-02 0.105E-02 -.138E-03 0.565E+02 -.150E+00 0.316E+01 -.555E+02 -.161E+01 -.396E+01 -.107E+01 0.177E+01 0.803E+00 -.177E-02 0.105E-02 0.138E-03 0.565E+02 0.150E+00 0.316E+01 -.555E+02 0.161E+01 -.396E+01 -.107E+01 -.177E+01 0.803E+00 -.177E-02 -.105E-02 0.138E-03 -.565E+02 0.150E+00 -.316E+01 0.555E+02 0.161E+01 0.396E+01 0.107E+01 -.177E+01 -.803E+00 0.177E-02 -.105E-02 -.138E-03 0.479E+02 0.230E+01 0.104E+02 -.504E+02 -.113E+01 -.102E+02 0.243E+01 -.116E+01 -.171E+00 -.407E-02 0.366E-03 -.983E-03 -.479E+02 0.230E+01 -.104E+02 0.504E+02 -.113E+01 0.102E+02 -.243E+01 -.116E+01 0.171E+00 0.407E-02 0.366E-03 0.983E-03 -.479E+02 -.230E+01 -.104E+02 0.504E+02 0.113E+01 0.102E+02 -.243E+01 0.116E+01 0.171E+00 0.407E-02 -.366E-03 0.983E-03 0.479E+02 -.230E+01 0.104E+02 -.504E+02 0.113E+01 -.102E+02 0.243E+01 0.116E+01 -.171E+00 -.407E-02 -.366E-03 -.983E-03 0.135E+02 -.743E-05 -.539E+02 -.140E+02 -.825E-11 0.541E+02 0.403E+00 0.000E+00 -.219E+00 -.918E-03 0.249E-06 0.320E-02 -.135E+02 0.743E-05 0.539E+02 0.140E+02 0.138E-10 -.541E+02 -.403E+00 0.000E+00 0.219E+00 0.918E-03 -.249E-06 -.320E-02 0.315E+02 -.158E-05 0.742E+02 -.321E+02 -.977E-11 -.747E+02 0.605E+00 0.000E+00 0.576E+00 0.171E-02 0.203E-06 0.290E-02 -.315E+02 0.158E-05 -.742E+02 0.321E+02 0.110E-10 0.747E+02 -.605E+00 0.000E+00 -.576E+00 -.171E-02 -.203E-06 -.290E-02 0.193E+02 -.786E+02 0.292E+02 -.196E+02 0.788E+02 -.296E+02 0.288E+00 -.141E+00 0.325E+00 0.225E-02 -.580E-03 -.327E-03 -.193E+02 -.786E+02 -.292E+02 0.196E+02 0.788E+02 0.296E+02 -.288E+00 -.141E+00 -.325E+00 -.225E-02 -.580E-03 0.327E-03 -.193E+02 0.786E+02 -.292E+02 0.196E+02 -.788E+02 0.296E+02 -.288E+00 0.141E+00 -.325E+00 -.225E-02 0.580E-03 0.327E-03 0.193E+02 0.786E+02 0.292E+02 -.196E+02 -.788E+02 -.296E+02 0.288E+00 0.141E+00 0.325E+00 0.225E-02 0.580E-03 -.327E-03 0.257E+02 -.217E+03 0.963E+02 -.357E+02 0.252E+03 -.116E+03 0.101E+02 -.356E+02 0.195E+02 0.890E-03 0.814E-03 -.864E-03 -.257E+02 -.217E+03 -.963E+02 0.357E+02 0.252E+03 0.116E+03 -.101E+02 -.356E+02 -.195E+02 -.889E-03 0.814E-03 0.864E-03 -.257E+02 0.217E+03 -.963E+02 0.357E+02 -.252E+03 0.116E+03 -.101E+02 0.356E+02 -.195E+02 -.890E-03 -.814E-03 0.864E-03 0.257E+02 0.217E+03 0.963E+02 -.357E+02 -.252E+03 -.116E+03 0.101E+02 0.356E+02 0.195E+02 0.889E-03 -.814E-03 -.864E-03 0.612E+01 0.226E+03 0.114E+03 -.149E+02 -.262E+03 -.136E+03 0.881E+01 0.361E+02 0.219E+02 -.158E-03 0.519E-02 0.458E-02 -.612E+01 0.226E+03 -.114E+03 0.149E+02 -.262E+03 0.136E+03 -.881E+01 0.361E+02 -.219E+02 0.158E-03 0.519E-02 -.458E-02 -.612E+01 -.226E+03 -.114E+03 0.149E+02 0.262E+03 0.136E+03 -.881E+01 -.361E+02 -.219E+02 0.158E-03 -.519E-02 -.458E-02 0.612E+01 -.226E+03 0.114E+03 -.149E+02 0.262E+03 -.136E+03 0.881E+01 -.361E+02 0.219E+02 -.158E-03 -.519E-02 0.458E-02 0.347E+02 0.442E+01 -.236E+03 -.492E+02 -.529E+01 0.277E+03 0.145E+02 0.850E+00 -.416E+02 0.291E-02 0.215E-02 -.706E-02 -.347E+02 0.442E+01 0.236E+03 0.492E+02 -.529E+01 -.277E+03 -.145E+02 0.850E+00 0.416E+02 -.291E-02 0.215E-02 0.706E-02 -.347E+02 -.442E+01 0.236E+03 0.492E+02 0.529E+01 -.277E+03 -.145E+02 -.850E+00 0.416E+02 -.291E-02 -.215E-02 0.706E-02 0.347E+02 -.442E+01 -.236E+03 -.492E+02 0.529E+01 0.277E+03 0.145E+02 -.850E+00 -.416E+02 0.291E-02 -.215E-02 -.706E-02 -.126E+02 -.202E+03 0.106E+03 0.419E+01 0.236E+03 -.124E+03 0.843E+01 -.340E+02 0.176E+02 0.447E-03 -.542E-02 0.305E-02 0.126E+02 -.202E+03 -.106E+03 -.419E+01 0.236E+03 0.124E+03 -.843E+01 -.340E+02 -.176E+02 -.447E-03 -.542E-02 -.305E-02 0.126E+02 0.202E+03 -.106E+03 -.419E+01 -.236E+03 0.124E+03 -.843E+01 0.340E+02 -.176E+02 -.447E-03 0.542E-02 -.305E-02 -.126E+02 0.202E+03 0.106E+03 0.419E+01 -.236E+03 -.124E+03 0.843E+01 0.340E+02 0.176E+02 0.447E-03 0.542E-02 0.305E-02 0.148E+02 0.195E+03 0.107E+03 -.255E+02 -.227E+03 -.125E+03 0.109E+02 0.325E+02 0.176E+02 0.273E-02 -.731E-03 0.153E-02 -.148E+02 0.195E+03 -.107E+03 0.255E+02 -.227E+03 0.125E+03 -.109E+02 0.325E+02 -.176E+02 -.273E-02 -.731E-03 -.153E-02 -.148E+02 -.195E+03 -.107E+03 0.255E+02 0.227E+03 0.125E+03 -.109E+02 -.325E+02 -.176E+02 -.273E-02 0.731E-03 -.153E-02 0.148E+02 -.195E+03 0.107E+03 -.255E+02 0.227E+03 -.125E+03 0.109E+02 -.325E+02 0.176E+02 0.273E-02 0.731E-03 0.153E-02 0.287E+02 -.226E+01 -.219E+03 -.411E+02 0.315E+01 0.257E+03 0.125E+02 -.881E+00 -.388E+02 0.321E-02 0.171E-02 0.255E-02 -.287E+02 -.226E+01 0.219E+03 0.411E+02 0.315E+01 -.257E+03 -.125E+02 -.881E+00 0.388E+02 -.321E-02 0.171E-02 -.255E-02 -.287E+02 0.226E+01 0.219E+03 0.411E+02 -.315E+01 -.257E+03 -.125E+02 0.881E+00 0.388E+02 -.321E-02 -.171E-02 -.255E-02 0.287E+02 0.226E+01 -.219E+03 -.411E+02 -.315E+01 0.257E+03 0.125E+02 0.881E+00 -.388E+02 0.321E-02 -.171E-02 0.255E-02 -.247E+03 -.483E+02 -.110E+02 0.287E+03 0.548E+02 0.149E+02 -.405E+02 -.644E+01 -.385E+01 0.153E-02 -.372E-03 0.600E-03 0.247E+03 -.483E+02 0.110E+02 -.287E+03 0.548E+02 -.149E+02 0.405E+02 -.644E+01 0.385E+01 -.153E-02 -.372E-03 -.600E-03 0.247E+03 0.483E+02 0.110E+02 -.287E+03 -.548E+02 -.149E+02 0.405E+02 0.644E+01 0.385E+01 -.153E-02 0.372E-03 -.600E-03 -.247E+03 0.483E+02 -.110E+02 0.287E+03 -.548E+02 0.149E+02 -.405E+02 0.644E+01 -.385E+01 0.153E-02 0.372E-03 0.600E-03 -.272E+03 0.180E+02 -.126E+01 0.319E+03 -.194E+02 0.207E+01 -.471E+02 0.138E+01 -.840E+00 0.226E-02 -.113E-03 0.440E-03 0.272E+03 0.180E+02 0.126E+01 -.319E+03 -.194E+02 -.207E+01 0.471E+02 0.138E+01 0.840E+00 -.226E-02 -.113E-03 -.440E-03 0.272E+03 -.180E+02 0.126E+01 -.319E+03 0.194E+02 -.207E+01 0.471E+02 -.138E+01 0.840E+00 -.226E-02 0.113E-03 -.440E-03 -.272E+03 -.180E+02 -.126E+01 0.319E+03 0.194E+02 0.207E+01 -.471E+02 -.138E+01 -.840E+00 0.226E-02 0.113E-03 0.440E-03 -.721E+01 -.559E-05 -.116E+03 -.692E+01 -.801E-11 0.830E+02 0.141E+02 0.000E+00 0.327E+02 0.519E-03 -.441E-07 0.232E-02 0.721E+01 0.559E-05 0.116E+03 0.692E+01 -.409E-11 -.830E+02 -.141E+02 0.000E+00 -.327E+02 -.519E-03 0.441E-07 -.232E-02 0.305E+00 0.296E-05 -.107E+03 -.443E+01 0.488E-11 0.737E+02 0.413E+01 -.271E-19 0.330E+02 -.133E-03 -.120E-06 -.273E-02 -.305E+00 -.296E-05 0.107E+03 0.443E+01 0.346E-11 -.737E+02 -.413E+01 0.271E-19 -.330E+02 0.133E-03 0.120E-06 0.273E-02 0.224E+02 0.523E+02 -.260E+00 -.277E+02 -.199E+02 -.918E+01 0.539E+01 -.324E+02 0.946E+01 0.279E-02 -.477E-03 0.148E-02 -.224E+02 0.523E+02 0.260E+00 0.277E+02 -.199E+02 0.918E+01 -.539E+01 -.324E+02 -.946E+01 -.279E-02 -.477E-03 -.148E-02 -.224E+02 -.523E+02 0.260E+00 0.277E+02 0.199E+02 0.918E+01 -.539E+01 0.324E+02 -.946E+01 -.279E-02 0.477E-03 -.148E-02 0.224E+02 -.523E+02 -.260E+00 -.277E+02 0.199E+02 -.918E+01 0.539E+01 0.324E+02 0.946E+01 0.279E-02 0.477E-03 0.148E-02 0.187E+02 -.107E+03 0.147E+03 -.544E+02 0.100E+03 -.164E+03 0.358E+02 0.643E+01 0.174E+02 0.854E-03 0.184E-02 0.126E-02 -.187E+02 -.107E+03 -.147E+03 0.544E+02 0.100E+03 0.164E+03 -.358E+02 0.643E+01 -.174E+02 -.854E-03 0.184E-02 -.126E-02 -.187E+02 0.107E+03 -.147E+03 0.544E+02 -.100E+03 0.164E+03 -.358E+02 -.643E+01 -.174E+02 -.854E-03 -.184E-02 -.126E-02 0.187E+02 0.107E+03 0.147E+03 -.544E+02 -.100E+03 -.164E+03 0.358E+02 -.643E+01 0.174E+02 0.854E-03 -.184E-02 0.126E-02 0.236E+02 0.114E+03 0.852E+02 -.609E+02 -.102E+03 -.837E+02 0.373E+02 -.112E+02 -.149E+01 0.204E-02 0.226E-02 -.595E-02 -.236E+02 0.114E+03 -.852E+02 0.609E+02 -.102E+03 0.837E+02 -.373E+02 -.112E+02 0.149E+01 -.204E-02 0.226E-02 0.595E-02 -.236E+02 -.114E+03 -.852E+02 0.609E+02 0.102E+03 0.837E+02 -.373E+02 0.112E+02 0.149E+01 -.204E-02 -.226E-02 0.595E-02 0.236E+02 -.114E+03 0.852E+02 -.609E+02 0.102E+03 -.837E+02 0.373E+02 0.112E+02 -.149E+01 0.204E-02 -.226E-02 -.595E-02 -.186E+02 0.345E+02 -.283E+02 0.397E+02 -.125E+02 0.411E+02 -.210E+02 -.220E+02 -.128E+02 0.143E-02 -.313E-03 0.565E-03 0.186E+02 0.345E+02 0.283E+02 -.397E+02 -.125E+02 -.411E+02 0.210E+02 -.220E+02 0.128E+02 -.143E-02 -.313E-03 -.565E-03 0.186E+02 -.345E+02 0.283E+02 -.397E+02 0.125E+02 -.411E+02 0.210E+02 0.220E+02 0.128E+02 -.143E-02 0.313E-03 -.565E-03 -.186E+02 -.345E+02 -.283E+02 0.397E+02 0.125E+02 0.411E+02 -.210E+02 0.220E+02 -.128E+02 0.143E-02 0.313E-03 0.565E-03 0.329E+02 0.811E-05 -.495E+02 -.609E+02 -.275E-11 0.267E+02 0.280E+02 0.000E+00 0.228E+02 0.207E-02 -.168E-06 -.566E-02 -.329E+02 -.811E-05 0.495E+02 0.609E+02 0.697E-11 -.267E+02 -.280E+02 0.000E+00 -.228E+02 -.207E-02 0.168E-06 0.566E-02 -.724E+02 0.123E-06 -.361E+02 0.803E+02 -.833E-12 0.376E+02 -.787E+01 0.847E-21 -.144E+01 0.646E-03 -.818E-08 0.257E-03 0.724E+02 -.123E-06 0.361E+02 -.803E+02 0.466E-12 -.376E+02 0.787E+01 -.847E-21 0.144E+01 -.646E-03 0.818E-08 -.257E-03 0.317E+02 -.131E-05 -.915E+02 -.357E+02 -.813E-12 0.989E+02 0.400E+01 -.339E-20 -.744E+01 0.806E-04 -.254E-08 0.245E-03 -.317E+02 0.131E-05 0.915E+02 0.357E+02 -.319E-12 -.989E+02 -.400E+01 0.339E-20 0.744E+01 -.806E-04 0.254E-08 -.245E-03 -.529E+02 0.293E-05 -.383E+02 0.596E+02 -.585E-12 0.411E+02 -.672E+01 0.000E+00 -.282E+01 0.663E-04 -.225E-07 -.328E-03 0.529E+02 -.293E-05 0.383E+02 -.596E+02 0.161E-11 -.411E+02 0.672E+01 0.000E+00 0.282E+01 -.663E-04 0.225E-07 0.328E-03 0.481E+02 0.846E-06 -.888E+02 -.533E+02 0.100E-11 0.955E+02 0.517E+01 -.847E-21 -.665E+01 0.242E-03 -.692E-08 -.554E-03 -.481E+02 -.846E-06 0.888E+02 0.533E+02 0.118E-11 -.955E+02 -.517E+01 0.847E-21 0.665E+01 -.242E-03 0.692E-08 0.554E-03 -.362E+02 0.276E+02 -.479E+02 0.406E+02 -.296E+02 0.530E+02 -.439E+01 0.196E+01 -.510E+01 0.194E-03 -.673E-04 0.854E-04 0.362E+02 0.276E+02 0.479E+02 -.406E+02 -.296E+02 -.530E+02 0.439E+01 0.196E+01 0.510E+01 -.194E-03 -.673E-04 -.854E-04 0.362E+02 -.276E+02 0.479E+02 -.406E+02 0.296E+02 -.530E+02 0.439E+01 -.196E+01 0.510E+01 -.194E-03 0.673E-04 -.854E-04 -.362E+02 -.276E+02 -.479E+02 0.406E+02 0.296E+02 0.530E+02 -.439E+01 -.196E+01 -.510E+01 0.194E-03 0.673E-04 0.854E-04 0.398E+02 0.656E+02 0.203E+02 -.439E+02 -.717E+02 -.222E+02 0.411E+01 0.612E+01 0.195E+01 0.192E-03 -.213E-03 0.184E-04 -.398E+02 0.656E+02 -.203E+02 0.439E+02 -.717E+02 0.222E+02 -.411E+01 0.612E+01 -.195E+01 -.192E-03 -.213E-03 -.184E-04 -.398E+02 -.656E+02 -.203E+02 0.439E+02 0.717E+02 0.222E+02 -.411E+01 -.612E+01 -.195E+01 -.192E-03 0.213E-03 -.184E-04 0.398E+02 -.656E+02 0.203E+02 -.439E+02 0.717E+02 -.222E+02 0.411E+01 -.612E+01 0.195E+01 0.192E-03 0.213E-03 0.184E-04 -.621E+02 -.178E+02 0.469E+02 0.690E+02 0.174E+02 -.506E+02 -.692E+01 0.449E+00 0.374E+01 0.339E-03 0.981E-04 0.164E-03 0.621E+02 -.178E+02 -.469E+02 -.690E+02 0.174E+02 0.506E+02 0.692E+01 0.449E+00 -.374E+01 -.339E-03 0.981E-04 -.164E-03 0.621E+02 0.178E+02 -.469E+02 -.690E+02 -.174E+02 0.506E+02 0.692E+01 -.449E+00 -.374E+01 -.339E-03 -.981E-04 -.164E-03 -.621E+02 0.178E+02 0.469E+02 0.690E+02 -.174E+02 -.506E+02 -.692E+01 -.449E+00 0.374E+01 0.339E-03 -.981E-04 0.164E-03 -.210E+02 -.459E+02 -.241E+02 0.224E+02 0.495E+02 0.309E+02 -.147E+01 -.359E+01 -.681E+01 0.186E-03 0.879E-04 0.231E-03 0.210E+02 -.459E+02 0.241E+02 -.224E+02 0.495E+02 -.309E+02 0.147E+01 -.359E+01 0.681E+01 -.186E-03 0.879E-04 -.231E-03 0.210E+02 0.459E+02 0.241E+02 -.224E+02 -.495E+02 -.309E+02 0.147E+01 0.359E+01 0.681E+01 -.186E-03 -.879E-04 -.231E-03 -.210E+02 0.459E+02 -.241E+02 0.224E+02 -.495E+02 0.309E+02 -.147E+01 0.359E+01 -.681E+01 0.186E-03 -.879E-04 0.231E-03 -.477E+02 0.228E+02 0.648E+02 0.526E+02 -.222E+02 -.715E+02 -.493E+01 -.559E+00 0.674E+01 0.915E-04 0.106E-03 0.103E-04 0.477E+02 0.228E+02 -.648E+02 -.526E+02 -.222E+02 0.715E+02 0.493E+01 -.559E+00 -.674E+01 -.914E-04 0.105E-03 -.102E-04 0.477E+02 -.228E+02 -.648E+02 -.526E+02 0.222E+02 0.715E+02 0.493E+01 0.559E+00 -.674E+01 -.915E-04 -.106E-03 -.103E-04 -.477E+02 -.228E+02 0.648E+02 0.526E+02 0.222E+02 -.715E+02 -.493E+01 0.559E+00 0.674E+01 0.914E-04 -.105E-03 0.102E-04 -.374E+02 0.558E+02 -.235E+02 0.410E+02 -.605E+02 0.292E+02 -.353E+01 0.465E+01 -.569E+01 0.426E-03 -.501E-04 -.244E-03 0.374E+02 0.558E+02 0.235E+02 -.410E+02 -.605E+02 -.292E+02 0.353E+01 0.465E+01 0.569E+01 -.426E-03 -.502E-04 0.244E-03 0.374E+02 -.558E+02 0.235E+02 -.410E+02 0.605E+02 -.292E+02 0.353E+01 -.465E+01 0.569E+01 -.426E-03 0.501E-04 0.244E-03 -.374E+02 -.558E+02 -.235E+02 0.410E+02 0.605E+02 0.292E+02 -.353E+01 -.465E+01 -.569E+01 0.426E-03 0.502E-04 -.244E-03 -.265E+01 0.799E+02 -.326E+01 0.334E+01 -.876E+02 0.269E+01 -.725E+00 0.764E+01 0.557E+00 0.291E-03 -.408E-04 0.108E-03 0.265E+01 0.799E+02 0.326E+01 -.334E+01 -.876E+02 -.269E+01 0.725E+00 0.764E+01 -.557E+00 -.291E-03 -.409E-04 -.108E-03 0.265E+01 -.799E+02 0.326E+01 -.334E+01 0.876E+02 -.269E+01 0.725E+00 -.764E+01 -.557E+00 -.291E-03 0.408E-04 -.108E-03 -.265E+01 -.799E+02 -.326E+01 0.334E+01 0.876E+02 0.269E+01 -.725E+00 -.764E+01 0.557E+00 0.291E-03 0.409E-04 0.108E-03 0.450E+02 -.103E+02 0.212E+02 -.517E+02 0.120E+02 -.251E+02 0.670E+01 -.175E+01 0.381E+01 0.383E-03 0.815E-04 0.922E-04 -.450E+02 -.103E+02 -.212E+02 0.517E+02 0.120E+02 0.251E+02 -.670E+01 -.175E+01 -.381E+01 -.383E-03 0.815E-04 -.922E-04 -.450E+02 0.103E+02 -.212E+02 0.517E+02 -.120E+02 0.251E+02 -.670E+01 0.175E+01 -.381E+01 -.383E-03 -.815E-04 -.922E-04 0.450E+02 0.103E+02 0.212E+02 -.517E+02 -.120E+02 -.251E+02 0.670E+01 0.175E+01 0.381E+01 0.383E-03 -.815E-04 0.922E-04 -.591E+02 -.279E-05 0.157E+02 0.661E+02 0.927E-12 -.181E+02 -.701E+01 0.847E-21 0.242E+01 -.107E-03 -.408E-07 -.204E-03 0.591E+02 0.279E-05 -.157E+02 -.661E+02 -.188E-12 0.181E+02 0.701E+01 -.847E-21 -.242E+01 0.107E-03 0.408E-07 0.204E-03 0.134E+02 -.142E-06 -.790E+02 -.139E+02 0.266E-12 0.871E+02 0.443E+00 0.000E+00 -.808E+01 0.223E-03 -.246E-07 0.238E-03 -.134E+02 0.142E-06 0.790E+02 0.139E+02 0.109E-11 -.871E+02 -.443E+00 0.000E+00 0.808E+01 -.223E-03 0.246E-07 -.238E-03 ----------------------------------------------------------------------------------------------- -.464E-10 -.167E-09 0.153E-09 -.249E-13 -.542E-12 0.284E-12 0.222E-13 -.711E-14 0.000E+00 -.350E-11 0.167E-10 -.150E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38099 0.00000 3.90027 0.000724 0.000000 -0.007111 5.49893 0.00000 5.42642 -0.000724 0.000000 0.007111 2.97181 0.00000 8.75508 0.002889 0.000000 0.008389 15.90811 0.00000 0.57161 -0.002889 0.000000 -0.008389 22.87007 4.95188 7.81814 -0.000863 0.003033 -0.003520 15.75239 4.95188 1.40407 0.000863 0.003033 0.003520 5.88112 3.04546 1.45630 0.000863 -0.003033 0.003520 12.99880 3.04546 7.87038 -0.000863 -0.003033 -0.003520 9.43996 0.00000 4.66334 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50432 3.99867 4.68946 0.000000 0.000000 -0.000000 14.37560 3.99867 4.63722 0.000000 0.000000 -0.000000 19.56024 4.00564 2.20886 0.001311 -0.004000 0.009189 19.06223 4.00564 7.01335 -0.001311 -0.004000 -0.009189 9.19095 3.99170 7.06558 -0.001311 0.004000 -0.009189 9.68896 3.99170 2.26110 0.001311 0.004000 0.009189 21.19934 5.28170 4.75955 -0.000135 -0.008341 0.011834 17.42312 5.28170 4.46266 0.000135 -0.008341 -0.011834 7.55185 2.71565 4.51490 0.000135 0.008341 -0.011834 11.32807 2.71565 4.81179 -0.000135 0.008341 0.011834 16.94933 2.72861 9.22706 0.039243 0.004523 -0.010115 21.67313 2.72861 -0.00485 -0.039243 0.004523 0.010115 11.80186 5.26873 0.04738 -0.039243 -0.004523 0.010115 7.07806 5.26873 9.27930 0.039243 -0.004523 -0.010115 3.86922 0.00000 2.54324 -0.002847 0.000000 0.000628 15.01070 0.00000 6.78345 0.002847 0.000000 -0.000628 2.23317 0.00000 5.70925 0.004237 0.000000 0.004582 16.64675 0.00000 3.61743 -0.004237 0.000000 -0.004582 23.24346 6.21505 1.16209 -0.000442 -0.002913 -0.000533 15.37901 6.21505 8.06012 0.000442 -0.002913 0.000533 5.50774 1.78229 8.11235 0.000442 0.002913 0.000533 13.37218 1.78229 1.21433 -0.000442 0.002913 -0.000533 20.33927 3.85463 8.57612 0.020835 -0.020942 0.015301 18.28320 3.85463 0.64609 -0.020835 -0.020942 -0.015301 8.41192 4.14271 0.69833 -0.020835 0.020942 -0.015301 10.46800 4.14271 8.62836 0.020835 0.020942 0.015301 20.78766 4.15647 3.89033 -0.008522 -0.031586 -0.030437 17.83480 4.15647 5.33188 0.008522 -0.031586 0.030437 7.96353 3.84087 5.38411 0.008522 0.031586 0.030437 10.91639 3.84087 3.94257 -0.008522 0.031586 -0.030437 20.61767 5.12140 6.10393 -0.004675 -0.006117 0.040351 18.00480 5.12140 3.11828 0.004675 -0.006117 -0.040351 8.13353 2.87595 3.17052 0.004675 0.006117 -0.040351 10.74639 2.87595 6.15617 -0.004675 0.006117 0.040351 20.75697 6.58004 4.14566 -0.003982 0.032339 -0.019475 17.86550 6.58004 5.07655 0.003982 0.032339 0.019475 7.99423 1.41730 5.12879 0.003982 -0.032339 0.019475 10.88569 1.41730 4.19790 -0.003982 -0.032339 -0.019475 20.29368 1.43791 8.84432 0.012700 0.017607 0.012804 18.32878 1.43791 0.37789 -0.012700 0.017607 -0.012804 8.45751 6.55943 0.43012 -0.012700 -0.017607 -0.012804 10.42241 6.55943 8.89656 0.012700 -0.017607 0.012804 21.14033 2.91962 1.37836 0.016858 -0.002646 -0.019278 17.48214 2.91962 7.84385 -0.016858 -0.002646 0.019278 7.61087 5.07773 7.89609 -0.016858 0.002646 0.019278 11.26905 5.07773 1.43060 0.016858 0.002646 -0.019278 22.68533 5.35238 4.86222 0.017871 0.005003 0.002162 15.93714 5.35238 4.35999 -0.017871 0.005003 -0.002162 6.06586 2.64497 4.41222 -0.017871 -0.005003 -0.002162 12.81406 2.64497 4.91446 0.017871 -0.005003 0.002162 3.40072 2.68164 0.11494 -0.000138 0.001431 -0.001443 15.47920 2.68164 9.21174 0.000138 0.001431 0.001443 25.35047 5.31570 9.15951 0.000138 -0.001431 0.001443 13.27199 5.31570 0.06270 -0.000138 -0.001431 -0.001443 0.70495 0.00000 1.95748 -0.012564 0.000000 0.015208 18.17497 0.00000 7.36921 0.012564 0.000000 -0.015208 9.97580 0.00000 6.62068 0.007660 0.000000 0.012075 8.90412 0.00000 2.70600 -0.007660 0.000000 -0.012075 3.60436 2.74967 6.07901 -0.006687 -0.009895 -0.006375 15.27555 2.74967 3.24767 0.006687 -0.009895 0.006375 25.14683 5.24767 3.19543 0.006687 0.009895 0.006375 13.47564 5.24767 6.02678 -0.006687 0.009895 -0.006375 20.26565 5.81829 1.51587 -0.011473 0.005541 0.007926 18.35681 5.81829 7.70634 0.011473 0.005541 -0.007926 8.48554 2.17905 7.75858 0.011473 -0.005541 -0.007926 10.39438 2.17905 1.56811 -0.011473 -0.005541 0.007926 19.74645 2.25040 6.13312 -0.004496 0.007835 -0.001981 18.87601 2.25040 3.08909 0.004496 0.007835 0.001981 9.00474 5.74695 3.14133 0.004496 -0.007835 0.001981 9.87518 5.74695 6.18535 -0.004496 -0.007835 -0.001981 3.59246 2.98172 3.17122 0.001601 0.007473 0.001113 15.28746 2.98172 6.15547 -0.001601 0.007473 -0.001113 25.15874 5.01562 6.10323 -0.001601 -0.007473 -0.001113 13.46373 5.01562 3.11898 0.001601 -0.007473 0.001113 12.23885 0.00000 7.89803 0.036140 0.000000 0.001450 6.64107 0.00000 1.42866 -0.036140 0.000000 -0.001450 1.66924 0.00000 2.15121 -0.001530 0.000000 0.006132 17.21067 0.00000 7.17547 0.001530 0.000000 -0.006132 0.25492 0.00000 2.81922 0.009908 0.000000 -0.021335 18.62499 0.00000 6.50747 -0.009908 0.000000 0.021335 10.89270 0.00000 7.02131 -0.011030 0.000000 -0.015696 7.98722 0.00000 2.30538 0.011030 0.000000 0.015696 9.38253 0.00000 7.39048 -0.000689 0.000000 -0.005662 9.49739 0.00000 1.93620 0.000689 0.000000 0.005662 4.23078 2.44504 6.80586 0.001958 -0.001903 -0.004164 14.64914 2.44504 2.52083 -0.001958 -0.001903 0.004164 24.52041 5.55231 2.46859 -0.001958 0.001903 0.004164 14.10206 5.55231 6.75362 0.001958 0.001903 -0.004164 3.08302 1.94117 5.83440 0.005810 0.010008 0.008932 15.79690 1.94117 3.49229 -0.005810 0.010008 -0.008932 25.66817 6.05618 3.44005 -0.005810 -0.010008 -0.008932 12.95429 6.05618 5.78216 0.005810 -0.010008 0.008932 21.14476 5.76508 1.06832 0.010492 0.004411 0.003618 17.47771 5.76508 8.15389 -0.010492 0.004411 -0.003618 7.60643 2.23226 8.20613 -0.010492 -0.004411 -0.003618 11.27349 2.23226 1.12056 0.010492 -0.004411 0.003618 20.47291 6.26780 2.37205 0.000871 -0.005659 -0.008694 18.14955 6.26780 6.85016 -0.000871 -0.005659 0.008694 8.27828 1.72955 6.90240 -0.000871 0.005659 0.008694 10.60164 1.72955 2.42429 0.000871 0.005659 -0.008694 20.34094 2.30817 5.36123 0.005268 0.013370 -0.011596 18.28152 2.30817 3.86098 -0.005268 0.013370 0.011596 8.41025 5.68917 3.91321 -0.005268 -0.013370 0.011596 10.46967 5.68917 5.41347 0.005268 -0.013370 -0.011596 20.19385 1.69089 6.80510 0.005834 0.002865 -0.011348 18.42861 1.69089 2.41711 -0.005834 0.002865 0.011348 8.55734 6.30646 2.46934 -0.005834 -0.002865 0.011348 10.32258 6.30646 6.85734 0.005834 -0.002865 -0.011348 3.67783 1.99848 3.09337 -0.006935 0.004400 -0.002841 15.20209 1.99848 6.23331 0.006935 0.004400 0.002841 25.07336 5.99886 6.18107 0.006935 -0.004400 0.002841 13.54910 5.99886 3.04114 -0.006935 -0.004400 -0.002841 22.49506 3.18842 2.58773 0.004910 -0.007050 0.001146 16.12741 3.18842 6.63448 -0.004910 -0.007050 -0.001146 6.25614 4.80893 6.68671 -0.004910 0.007050 -0.001146 12.62378 4.80893 2.63997 0.004910 0.007050 0.001146 13.18820 0.00000 7.60253 -0.030418 0.000000 0.003904 5.69172 0.00000 1.72415 0.030418 0.000000 -0.003904 12.21209 0.00000 8.87999 0.010252 0.000000 -0.024644 6.66782 0.00000 0.44669 -0.010252 0.000000 0.024644 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2178753342 eV energy without entropy= -689.2178753342 energy(sigma->0) = -689.21787533 d Force = 0.4268808E-03[-0.676E-04, 0.921E-03] d Energy = 0.4336170E-03-0.674E-05 d Force =-0.2083812E+01[-0.209E+01,-0.208E+01] d Ewald =-0.2332697E+01 0.249E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1302716E-03 (-0.3341843E-02) number of electron 559.9999943 magnetization augmentation part 35.1125641 magnetization free energy = -0.676512824663E+03 energy without entropy= -0.676512824663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.6570672E-04 (-0.7745178E-04) number of electron 559.9999943 magnetization augmentation part 35.1126674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9575 0.9575 free energy = -0.676512890370E+03 energy without entropy= -0.676512890370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4539972E-05 (-0.1727657E-05) number of electron 559.9999943 magnetization augmentation part 35.1126674 magnetization free energy = -0.676512885830E+03 energy without entropy= -0.676512885830E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2716 2 -35.2716 3 -34.9034 4 -34.9034 5 -34.8152 6 -34.8152 7 -34.8152 8 -34.8152 9 -38.9052 10 -38.9433 11 -38.8430 12 -38.8430 13 -38.8300 14 -38.8300 15 -38.8300 16 -38.8300 17 -95.0183 18 -95.0183 19 -95.0183 20 -95.0183 21 -94.6907 22 -94.6907 23 -94.6907 24 -94.6907 25 -93.7613 26 -93.7613 27 -93.2181 28 -93.2181 29 -93.0930 30 -93.0930 31 -93.0930 32 -93.0930 33 -74.2733 34 -74.2733 35 -74.2733 36 -74.2733 37 -74.5416 38 -74.5416 39 -74.5416 40 -74.5416 41 -74.4910 42 -74.4910 43 -74.4910 44 -74.4910 45 -74.7023 46 -74.7023 47 -74.7023 48 -74.7023 49 -74.4030 50 -74.4030 51 -74.4030 52 -74.4030 53 -74.3578 54 -74.3578 55 -74.3578 56 -74.3578 57 -74.6055 58 -74.6055 59 -74.6055 60 -74.6055 61 -74.0313 62 -74.0312 63 -74.0313 64 -74.0312 65 -75.0218 66 -75.0218 67 -74.6810 68 -74.6810 69 -74.9370 70 -74.9370 71 -74.9370 72 -74.9370 73 -74.6962 74 -74.6962 75 -74.6962 76 -74.6962 77 -75.2585 78 -75.2585 79 -75.2585 80 -75.2585 81 -74.9400 82 -74.9400 83 -74.9400 84 -74.9400 85 -74.9246 86 -74.9246 87 -38.5269 88 -38.5269 89 -38.9380 90 -38.9380 91 -37.8166 92 -37.8166 93 -38.7618 94 -38.7618 95 -38.0685 96 -38.0685 97 -38.0685 98 -38.0685 99 -38.4019 100 -38.4020 101 -38.4019 102 -38.4020 103 -38.1025 104 -38.1026 105 -38.1025 106 -38.1026 107 -38.3096 108 -38.3096 109 -38.3096 110 -38.3096 111 -38.9455 112 -38.9455 113 -38.9455 114 -38.9455 115 -38.7661 116 -38.7661 117 -38.7661 118 -38.7661 119 -38.4316 120 -38.4316 121 -38.4316 122 -38.4316 123 -38.2390 124 -38.2390 125 -38.2390 126 -38.2390 127 -38.4134 128 -38.4134 129 -38.5577 130 -38.5577 E-fermi : -0.0500 XC(G=0): -8.6668 alpha+bet : -7.9157 Fermi energy: -0.0499571243 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9958 2.00000 2 -27.9958 2.00000 3 -27.6465 2.00000 4 -27.6464 2.00000 5 -27.5529 2.00000 6 -27.5529 2.00000 7 -27.5466 2.00000 8 -27.5465 2.00000 9 -23.4821 2.00000 10 -23.4726 2.00000 11 -23.4131 2.00000 12 -23.4098 2.00000 13 -23.1151 2.00000 14 -23.1096 2.00000 15 -23.0554 2.00000 16 -23.0506 2.00000 17 -20.0138 2.00000 18 -19.9818 2.00000 19 -19.9460 2.00000 20 -19.9087 2.00000 21 -19.7788 2.00000 22 -19.7559 2.00000 23 -19.7320 2.00000 24 -19.7307 2.00000 25 -19.6895 2.00000 26 -19.6632 2.00000 27 -19.6303 2.00000 28 -19.6280 2.00000 29 -19.5560 2.00000 30 -19.5482 2.00000 31 -19.5399 2.00000 32 -19.5364 2.00000 33 -19.5291 2.00000 34 -19.5008 2.00000 35 -19.4933 2.00000 36 -19.4835 2.00000 37 -19.3125 2.00000 38 -19.2816 2.00000 39 -19.2336 2.00000 40 -19.2333 2.00000 41 -19.2174 2.00000 42 -19.2084 2.00000 43 -19.1876 2.00000 44 -19.1861 2.00000 45 -19.1798 2.00000 46 -19.1764 2.00000 47 -19.1261 2.00000 48 -19.1096 2.00000 49 -19.0931 2.00000 50 -19.0609 2.00000 51 -18.9593 2.00000 52 -18.9215 2.00000 53 -18.9204 2.00000 54 -18.9117 2.00000 55 -18.8758 2.00000 56 -18.8611 2.00000 57 -18.8575 2.00000 58 -18.8548 2.00000 59 -18.8232 2.00000 60 -18.8028 2.00000 61 -18.7674 2.00000 62 -18.7426 2.00000 63 -13.4374 2.00000 64 -13.4360 2.00000 65 -12.8746 2.00000 66 -12.8690 2.00000 67 -12.8096 2.00000 68 -12.8065 2.00000 69 -12.7314 2.00000 70 -12.7290 2.00000 71 -11.5086 2.00000 72 -11.5085 2.00000 73 -11.5017 2.00000 74 -11.4994 2.00000 75 -11.4696 2.00000 76 -11.4696 2.00000 77 -11.1850 2.00000 78 -11.1799 2.00000 79 -11.1609 2.00000 80 -11.1552 2.00000 81 -11.1548 2.00000 82 -11.1503 2.00000 83 -11.1314 2.00000 84 -11.1276 2.00000 85 -11.1022 2.00000 86 -11.0986 2.00000 87 -11.0729 2.00000 88 -11.0689 2.00000 89 -11.0498 2.00000 90 -11.0453 2.00000 91 -11.0433 2.00000 92 -11.0430 2.00000 93 -11.0335 2.00000 94 -11.0314 2.00000 95 -9.4855 2.00000 96 -9.3086 2.00000 97 -9.2780 2.00000 98 -9.1018 2.00000 99 -9.0651 2.00000 100 -8.8239 2.00000 101 -8.8172 2.00000 102 -8.6692 2.00000 103 -8.0845 2.00000 104 -7.9286 2.00000 105 -7.8574 2.00000 106 -7.7041 2.00000 107 -7.6975 2.00000 108 -7.6718 2.00000 109 -7.6464 2.00000 110 -7.6111 2.00000 111 -7.5948 2.00000 112 -7.5219 2.00000 113 -7.4866 2.00000 114 -7.4570 2.00000 115 -7.4412 2.00000 116 -7.4315 2.00000 117 -7.4043 2.00000 118 -7.3437 2.00000 119 -7.3298 2.00000 120 -7.3007 2.00000 121 -7.2577 2.00000 122 -7.1837 2.00000 123 -7.1759 2.00000 124 -7.0652 2.00000 125 -7.0280 2.00000 126 -6.9694 2.00000 127 -6.9634 2.00000 128 -6.8594 2.00000 129 -6.7924 2.00000 130 -6.7439 2.00000 131 -6.6546 2.00000 132 -6.6517 2.00000 133 -6.6379 2.00000 134 -6.5990 2.00000 135 -6.5670 2.00000 136 -6.5262 2.00000 137 -6.3791 2.00000 138 -6.3751 2.00000 139 -6.3398 2.00000 140 -6.2434 2.00000 141 -6.2193 2.00000 142 -6.2006 2.00000 143 -6.0969 2.00000 144 -6.0870 2.00000 145 -5.9407 2.00000 146 -5.9407 2.00000 147 -5.7523 2.00000 148 -5.7095 2.00000 149 -5.3527 2.00000 150 -5.3146 2.00000 151 -5.1789 2.00000 152 -5.1567 2.00000 153 -4.9436 2.00000 154 -4.8617 2.00000 155 -4.8557 2.00000 156 -4.8554 2.00000 157 -4.7752 2.00000 158 -4.6857 2.00000 159 -4.6289 2.00000 160 -4.5896 2.00000 161 -4.5811 2.00000 162 -4.5273 2.00000 163 -4.4451 2.00000 164 -4.4278 2.00000 165 -4.3351 2.00000 166 -4.3009 2.00000 167 -4.1395 2.00000 168 -4.1258 2.00000 169 -3.8259 2.00000 170 -3.7509 2.00000 171 -3.7385 2.00000 172 -3.7090 2.00000 173 -3.6546 2.00000 174 -3.6141 2.00000 175 -3.5404 2.00000 176 -3.5010 2.00000 177 -3.4773 2.00000 178 -3.4534 2.00000 179 -3.4254 2.00000 180 -3.3634 2.00000 181 -3.2775 2.00000 182 -3.2693 2.00000 183 -3.2484 2.00000 184 -3.2348 2.00000 185 -3.2147 2.00000 186 -3.1893 2.00000 187 -3.1891 2.00000 188 -3.1475 2.00000 189 -3.1344 2.00000 190 -3.1032 2.00000 191 -3.0726 2.00000 192 -2.9984 2.00000 193 -2.9854 2.00000 194 -2.9779 2.00000 195 -2.9136 2.00000 196 -2.8660 2.00000 197 -2.8343 2.00000 198 -2.8312 2.00000 199 -2.8235 2.00000 200 -2.7601 2.00000 201 -2.7463 2.00000 202 -2.6934 2.00000 203 -2.5854 2.00000 204 -2.5723 2.00000 205 -2.5605 2.00000 206 -2.5308 2.00000 207 -2.5249 2.00000 208 -2.5045 2.00000 209 -2.4056 2.00000 210 -2.3848 2.00000 211 -2.3269 2.00000 212 -2.2924 2.00000 213 -2.2731 2.00000 214 -2.2454 2.00000 215 -2.2300 2.00000 216 -2.2237 2.00000 217 -2.1577 2.00000 218 -2.1273 2.00000 219 -2.0826 2.00000 220 -2.0129 2.00000 221 -1.9650 2.00000 222 -1.9539 2.00000 223 -1.9081 2.00000 224 -1.7757 2.00000 225 -1.7756 2.00000 226 -1.7533 2.00000 227 -1.7420 2.00000 228 -1.7040 2.00000 229 -1.5936 2.00000 230 -1.5818 2.00000 231 -1.5551 2.00000 232 -1.5425 2.00000 233 -1.5096 2.00000 234 -1.4963 2.00000 235 -1.4104 2.00000 236 -1.3891 2.00000 237 -1.3354 2.00000 238 -1.2799 2.00000 239 -1.2623 2.00000 240 -1.2370 2.00000 241 -1.2144 2.00000 242 -1.1974 2.00000 243 -1.1973 2.00000 244 -1.1914 2.00000 245 -1.1454 2.00000 246 -1.0992 2.00000 247 -1.0927 2.00000 248 -1.0671 2.00000 249 -1.0619 2.00000 250 -1.0486 2.00000 251 -1.0416 2.00000 252 -0.9773 2.00000 253 -0.9725 2.00000 254 -0.9609 2.00000 255 -0.9508 2.00000 256 -0.9229 2.00000 257 -0.9127 2.00000 258 -0.8864 2.00000 259 -0.8815 2.00000 260 -0.8700 2.00000 261 -0.8558 2.00000 262 -0.8536 2.00000 263 -0.8397 2.00000 264 -0.8260 2.00000 265 -0.8148 2.00000 266 -0.8131 2.00000 267 -0.7467 2.00000 268 -0.7358 2.00000 269 -0.7126 2.00000 270 -0.7111 2.00000 271 -0.6687 2.00000 272 -0.6532 2.00000 273 -0.6499 2.00000 274 -0.6463 2.00000 275 -0.5755 2.00000 276 -0.5582 2.00000 277 -0.5447 2.00000 278 -0.5428 2.00000 279 -0.3645 2.00000 280 -0.3506 2.00000 281 4.6528 0.00000 282 5.7829 0.00000 283 6.0018 0.00000 284 6.2882 0.00000 285 6.4043 0.00000 286 6.5925 0.00000 287 6.6291 0.00000 288 6.7253 0.00000 289 6.8745 0.00000 290 6.9294 0.00000 291 7.0740 0.00000 292 7.1415 0.00000 293 7.1427 0.00000 294 7.2189 0.00000 295 7.3140 0.00000 296 7.3227 0.00000 297 7.3748 0.00000 298 7.4168 0.00000 299 7.6095 0.00000 300 7.6594 0.00000 301 7.6680 0.00000 302 7.6966 0.00000 303 7.7715 0.00000 304 7.7795 0.00000 305 7.7817 0.00000 306 7.8111 0.00000 307 7.8313 0.00000 308 7.9096 0.00000 309 7.9341 0.00000 310 7.9937 0.00000 311 8.0087 0.00000 312 8.0318 0.00000 313 8.0396 0.00000 314 8.0897 0.00000 315 8.1350 0.00000 316 8.1526 0.00000 317 8.1571 0.00000 318 8.1733 0.00000 319 8.2140 0.00000 320 8.2682 0.00000 321 8.2734 0.00000 322 8.2757 0.00000 323 8.3338 0.00000 324 8.4272 0.00000 325 8.4273 0.00000 326 8.4337 0.00000 327 8.4811 0.00000 328 8.4924 0.00000 329 8.5253 0.00000 330 8.6077 0.00000 331 8.6643 0.00000 332 8.6709 0.00000 333 8.6826 0.00000 334 8.6971 0.00000 335 8.7382 0.00000 336 8.7639 0.00000 337 8.7972 0.00000 338 8.7988 0.00000 339 8.9219 0.00000 340 8.9268 0.00000 341 8.9343 0.00000 342 8.9586 0.00000 343 8.9902 0.00000 344 9.0045 0.00000 345 9.0372 0.00000 346 9.0421 0.00000 347 9.1193 0.00000 348 9.1566 0.00000 349 9.1776 0.00000 350 9.2048 0.00000 351 9.2415 0.00000 352 9.2568 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9958 2.00000 2 -27.9958 2.00000 3 -27.6465 2.00000 4 -27.6465 2.00000 5 -27.5529 2.00000 6 -27.5529 2.00000 7 -27.5465 2.00000 8 -27.5465 2.00000 9 -23.4813 2.00000 10 -23.4734 2.00000 11 -23.4139 2.00000 12 -23.4090 2.00000 13 -23.1156 2.00000 14 -23.1090 2.00000 15 -23.0548 2.00000 16 -23.0512 2.00000 17 -20.0136 2.00000 18 -19.9822 2.00000 19 -19.9456 2.00000 20 -19.9095 2.00000 21 -19.7761 2.00000 22 -19.7551 2.00000 23 -19.7341 2.00000 24 -19.7315 2.00000 25 -19.6897 2.00000 26 -19.6617 2.00000 27 -19.6308 2.00000 28 -19.6302 2.00000 29 -19.5545 2.00000 30 -19.5501 2.00000 31 -19.5440 2.00000 32 -19.5328 2.00000 33 -19.5270 2.00000 34 -19.5026 2.00000 35 -19.4879 2.00000 36 -19.4869 2.00000 37 -19.3097 2.00000 38 -19.2841 2.00000 39 -19.2381 2.00000 40 -19.2286 2.00000 41 -19.2198 2.00000 42 -19.2099 2.00000 43 -19.1905 2.00000 44 -19.1844 2.00000 45 -19.1782 2.00000 46 -19.1754 2.00000 47 -19.1200 2.00000 48 -19.1147 2.00000 49 -19.0866 2.00000 50 -19.0664 2.00000 51 -18.9589 2.00000 52 -18.9216 2.00000 53 -18.9211 2.00000 54 -18.9119 2.00000 55 -18.8764 2.00000 56 -18.8603 2.00000 57 -18.8566 2.00000 58 -18.8550 2.00000 59 -18.8234 2.00000 60 -18.8027 2.00000 61 -18.7675 2.00000 62 -18.7427 2.00000 63 -13.4367 2.00000 64 -13.4367 2.00000 65 -12.8722 2.00000 66 -12.8715 2.00000 67 -12.8084 2.00000 68 -12.8078 2.00000 69 -12.7302 2.00000 70 -12.7297 2.00000 71 -11.5089 2.00000 72 -11.5084 2.00000 73 -11.5010 2.00000 74 -11.5001 2.00000 75 -11.4697 2.00000 76 -11.4695 2.00000 77 -11.1828 2.00000 78 -11.1826 2.00000 79 -11.1609 2.00000 80 -11.1607 2.00000 81 -11.1489 2.00000 82 -11.1489 2.00000 83 -11.1308 2.00000 84 -11.1305 2.00000 85 -11.1000 2.00000 86 -11.1000 2.00000 87 -11.0709 2.00000 88 -11.0708 2.00000 89 -11.0480 2.00000 90 -11.0476 2.00000 91 -11.0434 2.00000 92 -11.0432 2.00000 93 -11.0323 2.00000 94 -11.0323 2.00000 95 -9.4764 2.00000 96 -9.3308 2.00000 97 -9.2644 2.00000 98 -9.1328 2.00000 99 -9.0097 2.00000 100 -8.8760 2.00000 101 -8.7885 2.00000 102 -8.6727 2.00000 103 -8.0714 2.00000 104 -7.9532 2.00000 105 -7.8594 2.00000 106 -7.6966 2.00000 107 -7.6909 2.00000 108 -7.6697 2.00000 109 -7.6384 2.00000 110 -7.6316 2.00000 111 -7.5632 2.00000 112 -7.5516 2.00000 113 -7.4815 2.00000 114 -7.4406 2.00000 115 -7.4281 2.00000 116 -7.4279 2.00000 117 -7.3843 2.00000 118 -7.3775 2.00000 119 -7.3196 2.00000 120 -7.3094 2.00000 121 -7.2461 2.00000 122 -7.1917 2.00000 123 -7.1560 2.00000 124 -7.0865 2.00000 125 -7.0172 2.00000 126 -6.9964 2.00000 127 -6.9711 2.00000 128 -6.9304 2.00000 129 -6.7454 2.00000 130 -6.7166 2.00000 131 -6.6833 2.00000 132 -6.6496 2.00000 133 -6.6123 2.00000 134 -6.5737 2.00000 135 -6.5628 2.00000 136 -6.5251 2.00000 137 -6.4260 2.00000 138 -6.3501 2.00000 139 -6.3460 2.00000 140 -6.2381 2.00000 141 -6.2293 2.00000 142 -6.2011 2.00000 143 -6.0917 2.00000 144 -6.0894 2.00000 145 -5.9487 2.00000 146 -5.9308 2.00000 147 -5.7428 2.00000 148 -5.7190 2.00000 149 -5.3418 2.00000 150 -5.3216 2.00000 151 -5.2014 2.00000 152 -5.1527 2.00000 153 -4.9133 2.00000 154 -4.8976 2.00000 155 -4.8503 2.00000 156 -4.7966 2.00000 157 -4.7673 2.00000 158 -4.7304 2.00000 159 -4.6076 2.00000 160 -4.5891 2.00000 161 -4.5708 2.00000 162 -4.5517 2.00000 163 -4.4401 2.00000 164 -4.4303 2.00000 165 -4.3283 2.00000 166 -4.3257 2.00000 167 -4.1482 2.00000 168 -4.1208 2.00000 169 -3.8364 2.00000 170 -3.7658 2.00000 171 -3.7182 2.00000 172 -3.7050 2.00000 173 -3.6457 2.00000 174 -3.6190 2.00000 175 -3.5611 2.00000 176 -3.5195 2.00000 177 -3.4676 2.00000 178 -3.4588 2.00000 179 -3.4141 2.00000 180 -3.3844 2.00000 181 -3.2737 2.00000 182 -3.2536 2.00000 183 -3.2361 2.00000 184 -3.2281 2.00000 185 -3.1964 2.00000 186 -3.1811 2.00000 187 -3.1734 2.00000 188 -3.1731 2.00000 189 -3.1364 2.00000 190 -3.1032 2.00000 191 -3.0753 2.00000 192 -2.9941 2.00000 193 -2.9870 2.00000 194 -2.9580 2.00000 195 -2.9288 2.00000 196 -2.8916 2.00000 197 -2.8752 2.00000 198 -2.8284 2.00000 199 -2.7990 2.00000 200 -2.7399 2.00000 201 -2.7177 2.00000 202 -2.7052 2.00000 203 -2.5772 2.00000 204 -2.5652 2.00000 205 -2.5512 2.00000 206 -2.5379 2.00000 207 -2.5258 2.00000 208 -2.5101 2.00000 209 -2.4168 2.00000 210 -2.3805 2.00000 211 -2.3121 2.00000 212 -2.3100 2.00000 213 -2.2606 2.00000 214 -2.2517 2.00000 215 -2.2181 2.00000 216 -2.2103 2.00000 217 -2.1656 2.00000 218 -2.1323 2.00000 219 -2.1185 2.00000 220 -1.9987 2.00000 221 -1.9752 2.00000 222 -1.9475 2.00000 223 -1.8973 2.00000 224 -1.7856 2.00000 225 -1.7823 2.00000 226 -1.7514 2.00000 227 -1.7311 2.00000 228 -1.7206 2.00000 229 -1.5891 2.00000 230 -1.5865 2.00000 231 -1.5413 2.00000 232 -1.5372 2.00000 233 -1.5189 2.00000 234 -1.4657 2.00000 235 -1.4112 2.00000 236 -1.4025 2.00000 237 -1.3358 2.00000 238 -1.2792 2.00000 239 -1.2756 2.00000 240 -1.2279 2.00000 241 -1.2244 2.00000 242 -1.1989 2.00000 243 -1.1891 2.00000 244 -1.1727 2.00000 245 -1.1398 2.00000 246 -1.1171 2.00000 247 -1.0999 2.00000 248 -1.0906 2.00000 249 -1.0565 2.00000 250 -1.0291 2.00000 251 -1.0221 2.00000 252 -1.0108 2.00000 253 -0.9843 2.00000 254 -0.9668 2.00000 255 -0.9367 2.00000 256 -0.9262 2.00000 257 -0.9248 2.00000 258 -0.8965 2.00000 259 -0.8922 2.00000 260 -0.8664 2.00000 261 -0.8633 2.00000 262 -0.8269 2.00000 263 -0.8217 2.00000 264 -0.8047 2.00000 265 -0.7957 2.00000 266 -0.7815 2.00000 267 -0.7730 2.00000 268 -0.7445 2.00000 269 -0.7250 2.00000 270 -0.7227 2.00000 271 -0.6863 2.00000 272 -0.6590 2.00000 273 -0.6568 2.00000 274 -0.6376 2.00000 275 -0.5795 2.00000 276 -0.5681 2.00000 277 -0.5636 2.00000 278 -0.4890 2.00000 279 -0.3731 2.00000 280 -0.3620 2.00000 281 5.0004 0.00000 282 5.1802 0.00000 283 6.1032 0.00000 284 6.1873 0.00000 285 6.4203 0.00000 286 6.6062 0.00000 287 6.6464 0.00000 288 6.7852 0.00000 289 6.9261 0.00000 290 7.0352 0.00000 291 7.1082 0.00000 292 7.2002 0.00000 293 7.2784 0.00000 294 7.2974 0.00000 295 7.3155 0.00000 296 7.3645 0.00000 297 7.3879 0.00000 298 7.4975 0.00000 299 7.5596 0.00000 300 7.5663 0.00000 301 7.6333 0.00000 302 7.6335 0.00000 303 7.7141 0.00000 304 7.7685 0.00000 305 7.7756 0.00000 306 7.7991 0.00000 307 7.8842 0.00000 308 7.9119 0.00000 309 7.9151 0.00000 310 7.9576 0.00000 311 7.9641 0.00000 312 8.0030 0.00000 313 8.0386 0.00000 314 8.0489 0.00000 315 8.0852 0.00000 316 8.0982 0.00000 317 8.1450 0.00000 318 8.1981 0.00000 319 8.2177 0.00000 320 8.2455 0.00000 321 8.3084 0.00000 322 8.3162 0.00000 323 8.3537 0.00000 324 8.4001 0.00000 325 8.4408 0.00000 326 8.4580 0.00000 327 8.4864 0.00000 328 8.4884 0.00000 329 8.5269 0.00000 330 8.5419 0.00000 331 8.5763 0.00000 332 8.6466 0.00000 333 8.6504 0.00000 334 8.7130 0.00000 335 8.7249 0.00000 336 8.7944 0.00000 337 8.8004 0.00000 338 8.8462 0.00000 339 8.8637 0.00000 340 8.9406 0.00000 341 8.9494 0.00000 342 8.9823 0.00000 343 8.9832 0.00000 344 9.0157 0.00000 345 9.0209 0.00000 346 9.0368 0.00000 347 9.1345 0.00000 348 9.1796 0.00000 349 9.1934 0.00000 350 9.2042 0.00000 351 9.2333 0.00000 352 9.2485 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9958 2.00000 2 -27.9958 2.00000 3 -27.6465 2.00000 4 -27.6464 2.00000 5 -27.5529 2.00000 6 -27.5529 2.00000 7 -27.5466 2.00000 8 -27.5465 2.00000 9 -23.4805 2.00000 10 -23.4742 2.00000 11 -23.4148 2.00000 12 -23.4082 2.00000 13 -23.1162 2.00000 14 -23.1085 2.00000 15 -23.0543 2.00000 16 -23.0518 2.00000 17 -20.0142 2.00000 18 -19.9815 2.00000 19 -19.9458 2.00000 20 -19.9092 2.00000 21 -19.7736 2.00000 22 -19.7553 2.00000 23 -19.7355 2.00000 24 -19.7330 2.00000 25 -19.6901 2.00000 26 -19.6603 2.00000 27 -19.6328 2.00000 28 -19.6308 2.00000 29 -19.5515 2.00000 30 -19.5511 2.00000 31 -19.5494 2.00000 32 -19.5295 2.00000 33 -19.5247 2.00000 34 -19.5049 2.00000 35 -19.4880 2.00000 36 -19.4860 2.00000 37 -19.3058 2.00000 38 -19.2864 2.00000 39 -19.2438 2.00000 40 -19.2233 2.00000 41 -19.2231 2.00000 42 -19.2112 2.00000 43 -19.1929 2.00000 44 -19.1804 2.00000 45 -19.1774 2.00000 46 -19.1768 2.00000 47 -19.1186 2.00000 48 -19.1117 2.00000 49 -19.0824 2.00000 50 -19.0731 2.00000 51 -18.9592 2.00000 52 -18.9215 2.00000 53 -18.9207 2.00000 54 -18.9128 2.00000 55 -18.8770 2.00000 56 -18.8592 2.00000 57 -18.8560 2.00000 58 -18.8555 2.00000 59 -18.8235 2.00000 60 -18.8027 2.00000 61 -18.7676 2.00000 62 -18.7428 2.00000 63 -13.4375 2.00000 64 -13.4359 2.00000 65 -12.8743 2.00000 66 -12.8695 2.00000 67 -12.8089 2.00000 68 -12.8069 2.00000 69 -12.7317 2.00000 70 -12.7283 2.00000 71 -11.5092 2.00000 72 -11.5082 2.00000 73 -11.5008 2.00000 74 -11.5003 2.00000 75 -11.4697 2.00000 76 -11.4695 2.00000 77 -11.1847 2.00000 78 -11.1801 2.00000 79 -11.1605 2.00000 80 -11.1561 2.00000 81 -11.1554 2.00000 82 -11.1498 2.00000 83 -11.1322 2.00000 84 -11.1270 2.00000 85 -11.1018 2.00000 86 -11.0996 2.00000 87 -11.0731 2.00000 88 -11.0685 2.00000 89 -11.0502 2.00000 90 -11.0447 2.00000 91 -11.0441 2.00000 92 -11.0426 2.00000 93 -11.0335 2.00000 94 -11.0315 2.00000 95 -9.4853 2.00000 96 -9.3026 2.00000 97 -9.2687 2.00000 98 -9.1179 2.00000 99 -9.0375 2.00000 100 -8.8623 2.00000 101 -8.8524 2.00000 102 -8.6178 2.00000 103 -8.0762 2.00000 104 -7.9423 2.00000 105 -7.8647 2.00000 106 -7.7224 2.00000 107 -7.6925 2.00000 108 -7.6666 2.00000 109 -7.6391 2.00000 110 -7.6164 2.00000 111 -7.6112 2.00000 112 -7.4903 2.00000 113 -7.4619 2.00000 114 -7.4545 2.00000 115 -7.4384 2.00000 116 -7.4229 2.00000 117 -7.3930 2.00000 118 -7.3539 2.00000 119 -7.3152 2.00000 120 -7.2976 2.00000 121 -7.2444 2.00000 122 -7.2229 2.00000 123 -7.1962 2.00000 124 -7.0876 2.00000 125 -7.0205 2.00000 126 -6.9719 2.00000 127 -6.9573 2.00000 128 -6.8899 2.00000 129 -6.8219 2.00000 130 -6.7510 2.00000 131 -6.6417 2.00000 132 -6.6310 2.00000 133 -6.6157 2.00000 134 -6.5673 2.00000 135 -6.5399 2.00000 136 -6.5395 2.00000 137 -6.4235 2.00000 138 -6.3692 2.00000 139 -6.3475 2.00000 140 -6.2341 2.00000 141 -6.2273 2.00000 142 -6.1943 2.00000 143 -6.1010 2.00000 144 -6.0833 2.00000 145 -5.9589 2.00000 146 -5.9184 2.00000 147 -5.7337 2.00000 148 -5.7286 2.00000 149 -5.3708 2.00000 150 -5.2731 2.00000 151 -5.2244 2.00000 152 -5.1492 2.00000 153 -4.9407 2.00000 154 -4.8971 2.00000 155 -4.8106 2.00000 156 -4.7897 2.00000 157 -4.7877 2.00000 158 -4.6845 2.00000 159 -4.6592 2.00000 160 -4.5768 2.00000 161 -4.5562 2.00000 162 -4.5472 2.00000 163 -4.5094 2.00000 164 -4.3719 2.00000 165 -4.3427 2.00000 166 -4.3321 2.00000 167 -4.1532 2.00000 168 -4.1158 2.00000 169 -3.8516 2.00000 170 -3.7416 2.00000 171 -3.7388 2.00000 172 -3.6982 2.00000 173 -3.6467 2.00000 174 -3.6389 2.00000 175 -3.5218 2.00000 176 -3.5105 2.00000 177 -3.4986 2.00000 178 -3.4279 2.00000 179 -3.4118 2.00000 180 -3.4065 2.00000 181 -3.2959 2.00000 182 -3.2724 2.00000 183 -3.2371 2.00000 184 -3.2215 2.00000 185 -3.2008 2.00000 186 -3.1776 2.00000 187 -3.1704 2.00000 188 -3.1606 2.00000 189 -3.1083 2.00000 190 -3.1010 2.00000 191 -3.0831 2.00000 192 -3.0189 2.00000 193 -3.0035 2.00000 194 -2.9434 2.00000 195 -2.9153 2.00000 196 -2.8845 2.00000 197 -2.8610 2.00000 198 -2.8154 2.00000 199 -2.7926 2.00000 200 -2.7369 2.00000 201 -2.7329 2.00000 202 -2.6854 2.00000 203 -2.5858 2.00000 204 -2.5744 2.00000 205 -2.5584 2.00000 206 -2.5441 2.00000 207 -2.5276 2.00000 208 -2.4927 2.00000 209 -2.4287 2.00000 210 -2.3786 2.00000 211 -2.3317 2.00000 212 -2.2745 2.00000 213 -2.2706 2.00000 214 -2.2604 2.00000 215 -2.2077 2.00000 216 -2.2037 2.00000 217 -2.1997 2.00000 218 -2.1107 2.00000 219 -2.0736 2.00000 220 -2.0265 2.00000 221 -1.9604 2.00000 222 -1.9572 2.00000 223 -1.9109 2.00000 224 -1.7970 2.00000 225 -1.7730 2.00000 226 -1.7702 2.00000 227 -1.7505 2.00000 228 -1.7066 2.00000 229 -1.5952 2.00000 230 -1.5711 2.00000 231 -1.5459 2.00000 232 -1.5252 2.00000 233 -1.5238 2.00000 234 -1.4598 2.00000 235 -1.4096 2.00000 236 -1.3974 2.00000 237 -1.3484 2.00000 238 -1.2763 2.00000 239 -1.2666 2.00000 240 -1.2598 2.00000 241 -1.2363 2.00000 242 -1.2017 2.00000 243 -1.1806 2.00000 244 -1.1773 2.00000 245 -1.1400 2.00000 246 -1.1207 2.00000 247 -1.0786 2.00000 248 -1.0736 2.00000 249 -1.0639 2.00000 250 -1.0427 2.00000 251 -1.0207 2.00000 252 -1.0045 2.00000 253 -0.9646 2.00000 254 -0.9577 2.00000 255 -0.9561 2.00000 256 -0.9120 2.00000 257 -0.9105 2.00000 258 -0.8952 2.00000 259 -0.8939 2.00000 260 -0.8884 2.00000 261 -0.8782 2.00000 262 -0.8427 2.00000 263 -0.8353 2.00000 264 -0.8098 2.00000 265 -0.7892 2.00000 266 -0.7777 2.00000 267 -0.7756 2.00000 268 -0.7207 2.00000 269 -0.7168 2.00000 270 -0.7015 2.00000 271 -0.6853 2.00000 272 -0.6825 2.00000 273 -0.6576 2.00000 274 -0.6381 2.00000 275 -0.5900 2.00000 276 -0.5675 2.00000 277 -0.5641 2.00000 278 -0.4950 2.00000 279 -0.3696 2.00000 280 -0.3540 2.00000 281 5.1813 0.00000 282 5.3972 0.00000 283 5.4486 0.00000 284 5.9810 0.00000 285 6.5479 0.00000 286 6.6573 0.00000 287 6.8772 0.00000 288 6.9421 0.00000 289 6.9553 0.00000 290 7.1006 0.00000 291 7.1168 0.00000 292 7.1424 0.00000 293 7.2764 0.00000 294 7.3478 0.00000 295 7.3760 0.00000 296 7.3765 0.00000 297 7.4046 0.00000 298 7.4478 0.00000 299 7.4536 0.00000 300 7.5412 0.00000 301 7.5751 0.00000 302 7.7416 0.00000 303 7.7419 0.00000 304 7.7607 0.00000 305 7.7955 0.00000 306 7.8417 0.00000 307 7.8419 0.00000 308 7.9097 0.00000 309 7.9165 0.00000 310 7.9396 0.00000 311 7.9723 0.00000 312 7.9864 0.00000 313 8.0383 0.00000 314 8.0511 0.00000 315 8.0723 0.00000 316 8.0875 0.00000 317 8.1420 0.00000 318 8.1425 0.00000 319 8.1796 0.00000 320 8.2419 0.00000 321 8.2509 0.00000 322 8.2607 0.00000 323 8.4051 0.00000 324 8.4053 0.00000 325 8.4361 0.00000 326 8.4523 0.00000 327 8.4912 0.00000 328 8.5027 0.00000 329 8.5706 0.00000 330 8.5859 0.00000 331 8.6229 0.00000 332 8.6936 0.00000 333 8.6972 0.00000 334 8.7412 0.00000 335 8.7415 0.00000 336 8.7743 0.00000 337 8.7907 0.00000 338 8.8029 0.00000 339 8.8208 0.00000 340 8.8412 0.00000 341 8.8999 0.00000 342 8.9072 0.00000 343 8.9232 0.00000 344 9.0263 0.00000 345 9.0515 0.00000 346 9.0568 0.00000 347 9.0596 0.00000 348 9.0980 0.00000 349 9.1350 0.00000 350 9.1998 0.00000 351 9.2388 0.00000 352 9.2428 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9958 2.00000 2 -27.9958 2.00000 3 -27.6465 2.00000 4 -27.6464 2.00000 5 -27.5529 2.00000 6 -27.5529 2.00000 7 -27.5466 2.00000 8 -27.5465 2.00000 9 -23.4818 2.00000 10 -23.4723 2.00000 11 -23.4129 2.00000 12 -23.4097 2.00000 13 -23.1154 2.00000 14 -23.1099 2.00000 15 -23.0555 2.00000 16 -23.0507 2.00000 17 -20.0214 2.00000 18 -19.9912 2.00000 19 -19.9391 2.00000 20 -19.8992 2.00000 21 -19.7726 2.00000 22 -19.7637 2.00000 23 -19.7292 2.00000 24 -19.7284 2.00000 25 -19.6830 2.00000 26 -19.6682 2.00000 27 -19.6303 2.00000 28 -19.6272 2.00000 29 -19.5575 2.00000 30 -19.5521 2.00000 31 -19.5474 2.00000 32 -19.5461 2.00000 33 -19.5246 2.00000 34 -19.4922 2.00000 35 -19.4854 2.00000 36 -19.4818 2.00000 37 -19.3087 2.00000 38 -19.2805 2.00000 39 -19.2335 2.00000 40 -19.2333 2.00000 41 -19.2169 2.00000 42 -19.2082 2.00000 43 -19.1898 2.00000 44 -19.1885 2.00000 45 -19.1789 2.00000 46 -19.1646 2.00000 47 -19.1210 2.00000 48 -19.1104 2.00000 49 -19.1014 2.00000 50 -19.0658 2.00000 51 -18.9583 2.00000 52 -18.9239 2.00000 53 -18.9217 2.00000 54 -18.9143 2.00000 55 -18.8759 2.00000 56 -18.8609 2.00000 57 -18.8582 2.00000 58 -18.8582 2.00000 59 -18.8225 2.00000 60 -18.8019 2.00000 61 -18.7674 2.00000 62 -18.7426 2.00000 63 -13.4398 2.00000 64 -13.4393 2.00000 65 -12.8766 2.00000 66 -12.8714 2.00000 67 -12.7997 2.00000 68 -12.7987 2.00000 69 -12.7319 2.00000 70 -12.7276 2.00000 71 -11.5097 2.00000 72 -11.5090 2.00000 73 -11.5018 2.00000 74 -11.4999 2.00000 75 -11.4730 2.00000 76 -11.4724 2.00000 77 -11.1853 2.00000 78 -11.1804 2.00000 79 -11.1613 2.00000 80 -11.1554 2.00000 81 -11.1545 2.00000 82 -11.1502 2.00000 83 -11.1329 2.00000 84 -11.1283 2.00000 85 -11.1021 2.00000 86 -11.0984 2.00000 87 -11.0731 2.00000 88 -11.0686 2.00000 89 -11.0488 2.00000 90 -11.0455 2.00000 91 -11.0448 2.00000 92 -11.0431 2.00000 93 -11.0338 2.00000 94 -11.0310 2.00000 95 -9.4467 2.00000 96 -9.2547 2.00000 97 -9.2355 2.00000 98 -9.0948 2.00000 99 -9.0515 2.00000 100 -8.8921 2.00000 101 -8.8877 2.00000 102 -8.7289 2.00000 103 -8.0473 2.00000 104 -7.9759 2.00000 105 -7.9172 2.00000 106 -7.7004 2.00000 107 -7.6960 2.00000 108 -7.6810 2.00000 109 -7.6439 2.00000 110 -7.6067 2.00000 111 -7.5961 2.00000 112 -7.5090 2.00000 113 -7.4951 2.00000 114 -7.4558 2.00000 115 -7.4423 2.00000 116 -7.4199 2.00000 117 -7.3944 2.00000 118 -7.3396 2.00000 119 -7.3085 2.00000 120 -7.2911 2.00000 121 -7.2842 2.00000 122 -7.1895 2.00000 123 -7.1487 2.00000 124 -7.0864 2.00000 125 -7.0379 2.00000 126 -6.9344 2.00000 127 -6.9128 2.00000 128 -6.8998 2.00000 129 -6.7492 2.00000 130 -6.7310 2.00000 131 -6.6831 2.00000 132 -6.6522 2.00000 133 -6.5914 2.00000 134 -6.5888 2.00000 135 -6.5581 2.00000 136 -6.5145 2.00000 137 -6.4030 2.00000 138 -6.3443 2.00000 139 -6.2863 2.00000 140 -6.2791 2.00000 141 -6.2685 2.00000 142 -6.1627 2.00000 143 -6.1344 2.00000 144 -6.1332 2.00000 145 -5.9489 2.00000 146 -5.9302 2.00000 147 -5.7480 2.00000 148 -5.7063 2.00000 149 -5.3597 2.00000 150 -5.2861 2.00000 151 -5.1585 2.00000 152 -5.1348 2.00000 153 -4.9779 2.00000 154 -4.8812 2.00000 155 -4.8341 2.00000 156 -4.8196 2.00000 157 -4.7967 2.00000 158 -4.6689 2.00000 159 -4.6511 2.00000 160 -4.6093 2.00000 161 -4.5811 2.00000 162 -4.5609 2.00000 163 -4.4677 2.00000 164 -4.3665 2.00000 165 -4.3119 2.00000 166 -4.2742 2.00000 167 -4.2296 2.00000 168 -4.2021 2.00000 169 -3.8158 2.00000 170 -3.8068 2.00000 171 -3.7750 2.00000 172 -3.6649 2.00000 173 -3.6093 2.00000 174 -3.5793 2.00000 175 -3.5101 2.00000 176 -3.4643 2.00000 177 -3.4059 2.00000 178 -3.3648 2.00000 179 -3.3587 2.00000 180 -3.3111 2.00000 181 -3.3011 2.00000 182 -3.2707 2.00000 183 -3.2127 2.00000 184 -3.2059 2.00000 185 -3.1953 2.00000 186 -3.1914 2.00000 187 -3.1519 2.00000 188 -3.1511 2.00000 189 -3.1294 2.00000 190 -3.1178 2.00000 191 -3.0766 2.00000 192 -3.0515 2.00000 193 -3.0460 2.00000 194 -2.9765 2.00000 195 -2.9461 2.00000 196 -2.9218 2.00000 197 -2.8948 2.00000 198 -2.8719 2.00000 199 -2.8115 2.00000 200 -2.7765 2.00000 201 -2.7468 2.00000 202 -2.6696 2.00000 203 -2.6309 2.00000 204 -2.6137 2.00000 205 -2.6119 2.00000 206 -2.6023 2.00000 207 -2.5367 2.00000 208 -2.5231 2.00000 209 -2.4012 2.00000 210 -2.3879 2.00000 211 -2.3285 2.00000 212 -2.3122 2.00000 213 -2.2460 2.00000 214 -2.2417 2.00000 215 -2.2054 2.00000 216 -2.1884 2.00000 217 -2.1494 2.00000 218 -2.0328 2.00000 219 -2.0140 2.00000 220 -2.0068 2.00000 221 -1.9632 2.00000 222 -1.9480 2.00000 223 -1.8678 2.00000 224 -1.7864 2.00000 225 -1.7601 2.00000 226 -1.7562 2.00000 227 -1.7498 2.00000 228 -1.7432 2.00000 229 -1.5653 2.00000 230 -1.5612 2.00000 231 -1.5428 2.00000 232 -1.5411 2.00000 233 -1.5174 2.00000 234 -1.4841 2.00000 235 -1.4334 2.00000 236 -1.4105 2.00000 237 -1.3373 2.00000 238 -1.3058 2.00000 239 -1.2733 2.00000 240 -1.2365 2.00000 241 -1.2077 2.00000 242 -1.1957 2.00000 243 -1.1817 2.00000 244 -1.1773 2.00000 245 -1.1482 2.00000 246 -1.1163 2.00000 247 -1.0863 2.00000 248 -1.0706 2.00000 249 -1.0510 2.00000 250 -1.0368 2.00000 251 -1.0052 2.00000 252 -0.9953 2.00000 253 -0.9710 2.00000 254 -0.9505 2.00000 255 -0.9435 2.00000 256 -0.9316 2.00000 257 -0.9136 2.00000 258 -0.9127 2.00000 259 -0.9004 2.00000 260 -0.8940 2.00000 261 -0.8698 2.00000 262 -0.8624 2.00000 263 -0.8468 2.00000 264 -0.8321 2.00000 265 -0.8122 2.00000 266 -0.7950 2.00000 267 -0.7542 2.00000 268 -0.7538 2.00000 269 -0.7384 2.00000 270 -0.7257 2.00000 271 -0.7250 2.00000 272 -0.6641 2.00000 273 -0.6550 2.00000 274 -0.6479 2.00000 275 -0.5775 2.00000 276 -0.5708 2.00000 277 -0.5560 2.00000 278 -0.5367 2.00000 279 -0.3680 2.00000 280 -0.3427 2.00000 281 5.2201 0.00000 282 5.4644 0.00000 283 6.2222 0.00000 284 6.2300 0.00000 285 6.3487 0.00000 286 6.4401 0.00000 287 6.5702 0.00000 288 6.7758 0.00000 289 6.8011 0.00000 290 6.8774 0.00000 291 7.0254 0.00000 292 7.0670 0.00000 293 7.1199 0.00000 294 7.1407 0.00000 295 7.2740 0.00000 296 7.3233 0.00000 297 7.3288 0.00000 298 7.3523 0.00000 299 7.3740 0.00000 300 7.6121 0.00000 301 7.6198 0.00000 302 7.6318 0.00000 303 7.7309 0.00000 304 7.7642 0.00000 305 7.7781 0.00000 306 7.8273 0.00000 307 7.8758 0.00000 308 7.9313 0.00000 309 7.9559 0.00000 310 8.0417 0.00000 311 8.0459 0.00000 312 8.0627 0.00000 313 8.0753 0.00000 314 8.0859 0.00000 315 8.1196 0.00000 316 8.1786 0.00000 317 8.2233 0.00000 318 8.2422 0.00000 319 8.2435 0.00000 320 8.2877 0.00000 321 8.3368 0.00000 322 8.3895 0.00000 323 8.3987 0.00000 324 8.4124 0.00000 325 8.4900 0.00000 326 8.5190 0.00000 327 8.5439 0.00000 328 8.5508 0.00000 329 8.5510 0.00000 330 8.5851 0.00000 331 8.5914 0.00000 332 8.7469 0.00000 333 8.7583 0.00000 334 8.7655 0.00000 335 8.7887 0.00000 336 8.7952 0.00000 337 8.8275 0.00000 338 8.8777 0.00000 339 8.8826 0.00000 340 8.9028 0.00000 341 8.9118 0.00000 342 8.9298 0.00000 343 8.9857 0.00000 344 8.9909 0.00000 345 9.0832 0.00000 346 9.0885 0.00000 347 9.1001 0.00000 348 9.1161 0.00000 349 9.1299 0.00000 350 9.1305 0.00000 351 9.2358 0.00000 352 9.2757 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9958 2.00000 2 -27.9958 2.00000 3 -27.6465 2.00000 4 -27.6465 2.00000 5 -27.5529 2.00000 6 -27.5529 2.00000 7 -27.5465 2.00000 8 -27.5465 2.00000 9 -23.4811 2.00000 10 -23.4731 2.00000 11 -23.4138 2.00000 12 -23.4089 2.00000 13 -23.1159 2.00000 14 -23.1094 2.00000 15 -23.0550 2.00000 16 -23.0513 2.00000 17 -20.0213 2.00000 18 -19.9916 2.00000 19 -19.9391 2.00000 20 -19.8997 2.00000 21 -19.7700 2.00000 22 -19.7627 2.00000 23 -19.7317 2.00000 24 -19.7303 2.00000 25 -19.6815 2.00000 26 -19.6688 2.00000 27 -19.6304 2.00000 28 -19.6290 2.00000 29 -19.5582 2.00000 30 -19.5532 2.00000 31 -19.5472 2.00000 32 -19.5449 2.00000 33 -19.5236 2.00000 34 -19.4929 2.00000 35 -19.4890 2.00000 36 -19.4781 2.00000 37 -19.3052 2.00000 38 -19.2836 2.00000 39 -19.2381 2.00000 40 -19.2283 2.00000 41 -19.2187 2.00000 42 -19.2095 2.00000 43 -19.1918 2.00000 44 -19.1864 2.00000 45 -19.1779 2.00000 46 -19.1668 2.00000 47 -19.1154 2.00000 48 -19.1145 2.00000 49 -19.0941 2.00000 50 -19.0713 2.00000 51 -18.9597 2.00000 52 -18.9241 2.00000 53 -18.9208 2.00000 54 -18.9146 2.00000 55 -18.8765 2.00000 56 -18.8603 2.00000 57 -18.8588 2.00000 58 -18.8570 2.00000 59 -18.8228 2.00000 60 -18.8020 2.00000 61 -18.7674 2.00000 62 -18.7429 2.00000 63 -13.4397 2.00000 64 -13.4394 2.00000 65 -12.8742 2.00000 66 -12.8738 2.00000 67 -12.7995 2.00000 68 -12.7989 2.00000 69 -12.7297 2.00000 70 -12.7295 2.00000 71 -11.5097 2.00000 72 -11.5093 2.00000 73 -11.5012 2.00000 74 -11.5004 2.00000 75 -11.4728 2.00000 76 -11.4725 2.00000 77 -11.1832 2.00000 78 -11.1832 2.00000 79 -11.1610 2.00000 80 -11.1606 2.00000 81 -11.1490 2.00000 82 -11.1489 2.00000 83 -11.1321 2.00000 84 -11.1317 2.00000 85 -11.1000 2.00000 86 -11.0999 2.00000 87 -11.0708 2.00000 88 -11.0707 2.00000 89 -11.0474 2.00000 90 -11.0471 2.00000 91 -11.0443 2.00000 92 -11.0441 2.00000 93 -11.0323 2.00000 94 -11.0322 2.00000 95 -9.4470 2.00000 96 -9.2540 2.00000 97 -9.2337 2.00000 98 -9.0882 2.00000 99 -9.0535 2.00000 100 -8.9026 2.00000 101 -8.8882 2.00000 102 -8.7247 2.00000 103 -8.0455 2.00000 104 -7.9786 2.00000 105 -7.9152 2.00000 106 -7.7072 2.00000 107 -7.7062 2.00000 108 -7.6609 2.00000 109 -7.6430 2.00000 110 -7.6044 2.00000 111 -7.5753 2.00000 112 -7.5689 2.00000 113 -7.5113 2.00000 114 -7.4399 2.00000 115 -7.4197 2.00000 116 -7.3926 2.00000 117 -7.3811 2.00000 118 -7.3660 2.00000 119 -7.3021 2.00000 120 -7.2837 2.00000 121 -7.2786 2.00000 122 -7.1941 2.00000 123 -7.1617 2.00000 124 -7.0837 2.00000 125 -7.0571 2.00000 126 -6.9260 2.00000 127 -6.9020 2.00000 128 -6.8925 2.00000 129 -6.7694 2.00000 130 -6.7325 2.00000 131 -6.6886 2.00000 132 -6.6782 2.00000 133 -6.5879 2.00000 134 -6.5579 2.00000 135 -6.5502 2.00000 136 -6.5420 2.00000 137 -6.3854 2.00000 138 -6.3083 2.00000 139 -6.3046 2.00000 140 -6.2920 2.00000 141 -6.2646 2.00000 142 -6.1553 2.00000 143 -6.1504 2.00000 144 -6.1332 2.00000 145 -5.9442 2.00000 146 -5.9333 2.00000 147 -5.7360 2.00000 148 -5.7195 2.00000 149 -5.3349 2.00000 150 -5.2960 2.00000 151 -5.1633 2.00000 152 -5.1564 2.00000 153 -4.9326 2.00000 154 -4.9318 2.00000 155 -4.8297 2.00000 156 -4.7989 2.00000 157 -4.7609 2.00000 158 -4.7320 2.00000 159 -4.6167 2.00000 160 -4.5966 2.00000 161 -4.5954 2.00000 162 -4.5685 2.00000 163 -4.4299 2.00000 164 -4.4195 2.00000 165 -4.3105 2.00000 166 -4.2810 2.00000 167 -4.2348 2.00000 168 -4.1965 2.00000 169 -3.8210 2.00000 170 -3.8112 2.00000 171 -3.7678 2.00000 172 -3.6523 2.00000 173 -3.5993 2.00000 174 -3.5963 2.00000 175 -3.5204 2.00000 176 -3.4498 2.00000 177 -3.3876 2.00000 178 -3.3560 2.00000 179 -3.3523 2.00000 180 -3.3404 2.00000 181 -3.3189 2.00000 182 -3.2550 2.00000 183 -3.2308 2.00000 184 -3.2157 2.00000 185 -3.1969 2.00000 186 -3.1795 2.00000 187 -3.1669 2.00000 188 -3.1344 2.00000 189 -3.1189 2.00000 190 -3.1049 2.00000 191 -3.0746 2.00000 192 -3.0602 2.00000 193 -3.0423 2.00000 194 -2.9598 2.00000 195 -2.9404 2.00000 196 -2.9196 2.00000 197 -2.8800 2.00000 198 -2.8652 2.00000 199 -2.7869 2.00000 200 -2.7823 2.00000 201 -2.7455 2.00000 202 -2.7384 2.00000 203 -2.6348 2.00000 204 -2.6302 2.00000 205 -2.6069 2.00000 206 -2.5833 2.00000 207 -2.5390 2.00000 208 -2.5292 2.00000 209 -2.3938 2.00000 210 -2.3618 2.00000 211 -2.3267 2.00000 212 -2.3082 2.00000 213 -2.2588 2.00000 214 -2.2507 2.00000 215 -2.1897 2.00000 216 -2.1819 2.00000 217 -2.1655 2.00000 218 -2.0485 2.00000 219 -2.0424 2.00000 220 -1.9728 2.00000 221 -1.9558 2.00000 222 -1.9555 2.00000 223 -1.8746 2.00000 224 -1.7777 2.00000 225 -1.7748 2.00000 226 -1.7657 2.00000 227 -1.7568 2.00000 228 -1.7434 2.00000 229 -1.5700 2.00000 230 -1.5541 2.00000 231 -1.5477 2.00000 232 -1.5373 2.00000 233 -1.4931 2.00000 234 -1.4795 2.00000 235 -1.4378 2.00000 236 -1.4033 2.00000 237 -1.3404 2.00000 238 -1.3169 2.00000 239 -1.2708 2.00000 240 -1.2319 2.00000 241 -1.2114 2.00000 242 -1.1937 2.00000 243 -1.1850 2.00000 244 -1.1771 2.00000 245 -1.1331 2.00000 246 -1.1286 2.00000 247 -1.1008 2.00000 248 -1.0565 2.00000 249 -1.0560 2.00000 250 -1.0265 2.00000 251 -1.0038 2.00000 252 -0.9946 2.00000 253 -0.9879 2.00000 254 -0.9845 2.00000 255 -0.9494 2.00000 256 -0.9366 2.00000 257 -0.9101 2.00000 258 -0.8960 2.00000 259 -0.8959 2.00000 260 -0.8786 2.00000 261 -0.8600 2.00000 262 -0.8429 2.00000 263 -0.8240 2.00000 264 -0.8188 2.00000 265 -0.8055 2.00000 266 -0.7941 2.00000 267 -0.7910 2.00000 268 -0.7654 2.00000 269 -0.7287 2.00000 270 -0.7270 2.00000 271 -0.7153 2.00000 272 -0.6826 2.00000 273 -0.6581 2.00000 274 -0.6508 2.00000 275 -0.6028 2.00000 276 -0.5809 2.00000 277 -0.5671 2.00000 278 -0.4848 2.00000 279 -0.3689 2.00000 280 -0.3599 2.00000 281 5.3875 0.00000 282 5.6967 0.00000 283 5.8010 0.00000 284 5.8751 0.00000 285 6.4071 0.00000 286 6.4758 0.00000 287 6.6169 0.00000 288 6.7492 0.00000 289 6.7582 0.00000 290 6.9024 0.00000 291 7.0921 0.00000 292 7.1015 0.00000 293 7.1674 0.00000 294 7.2732 0.00000 295 7.2992 0.00000 296 7.3686 0.00000 297 7.3714 0.00000 298 7.4661 0.00000 299 7.5151 0.00000 300 7.5215 0.00000 301 7.5894 0.00000 302 7.6478 0.00000 303 7.6534 0.00000 304 7.7924 0.00000 305 7.8312 0.00000 306 7.8350 0.00000 307 7.8906 0.00000 308 7.9128 0.00000 309 7.9234 0.00000 310 7.9554 0.00000 311 8.0371 0.00000 312 8.0376 0.00000 313 8.0621 0.00000 314 8.1142 0.00000 315 8.1260 0.00000 316 8.1632 0.00000 317 8.2001 0.00000 318 8.2074 0.00000 319 8.2529 0.00000 320 8.2599 0.00000 321 8.3698 0.00000 322 8.3760 0.00000 323 8.4059 0.00000 324 8.4249 0.00000 325 8.4693 0.00000 326 8.4697 0.00000 327 8.5116 0.00000 328 8.5218 0.00000 329 8.5446 0.00000 330 8.5749 0.00000 331 8.6318 0.00000 332 8.6403 0.00000 333 8.6777 0.00000 334 8.7115 0.00000 335 8.7671 0.00000 336 8.8000 0.00000 337 8.8103 0.00000 338 8.8155 0.00000 339 8.8502 0.00000 340 8.9223 0.00000 341 8.9415 0.00000 342 8.9907 0.00000 343 9.0464 0.00000 344 9.0469 0.00000 345 9.0927 0.00000 346 9.1052 0.00000 347 9.1515 0.00000 348 9.1623 0.00000 349 9.1675 0.00000 350 9.1848 0.00000 351 9.1953 0.00000 352 9.2712 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9958 2.00000 2 -27.9958 2.00000 3 -27.6465 2.00000 4 -27.6464 2.00000 5 -27.5529 2.00000 6 -27.5529 2.00000 7 -27.5466 2.00000 8 -27.5465 2.00000 9 -23.4803 2.00000 10 -23.4739 2.00000 11 -23.4147 2.00000 12 -23.4081 2.00000 13 -23.1165 2.00000 14 -23.1088 2.00000 15 -23.0545 2.00000 16 -23.0519 2.00000 17 -20.0219 2.00000 18 -19.9908 2.00000 19 -19.9395 2.00000 20 -19.8992 2.00000 21 -19.7674 2.00000 22 -19.7634 2.00000 23 -19.7350 2.00000 24 -19.7308 2.00000 25 -19.6788 2.00000 26 -19.6692 2.00000 27 -19.6309 2.00000 28 -19.6298 2.00000 29 -19.5573 2.00000 30 -19.5543 2.00000 31 -19.5515 2.00000 32 -19.5399 2.00000 33 -19.5233 2.00000 34 -19.4962 2.00000 35 -19.4889 2.00000 36 -19.4756 2.00000 37 -19.3012 2.00000 38 -19.2859 2.00000 39 -19.2437 2.00000 40 -19.2233 2.00000 41 -19.2210 2.00000 42 -19.2104 2.00000 43 -19.1943 2.00000 44 -19.1814 2.00000 45 -19.1783 2.00000 46 -19.1700 2.00000 47 -19.1173 2.00000 48 -19.1066 2.00000 49 -19.0913 2.00000 50 -19.0767 2.00000 51 -18.9589 2.00000 52 -18.9240 2.00000 53 -18.9220 2.00000 54 -18.9151 2.00000 55 -18.8773 2.00000 56 -18.8594 2.00000 57 -18.8591 2.00000 58 -18.8562 2.00000 59 -18.8228 2.00000 60 -18.8020 2.00000 61 -18.7674 2.00000 62 -18.7430 2.00000 63 -13.4402 2.00000 64 -13.4390 2.00000 65 -12.8762 2.00000 66 -12.8718 2.00000 67 -12.8004 2.00000 68 -12.7977 2.00000 69 -12.7319 2.00000 70 -12.7274 2.00000 71 -11.5097 2.00000 72 -11.5094 2.00000 73 -11.5026 2.00000 74 -11.4991 2.00000 75 -11.4728 2.00000 76 -11.4726 2.00000 77 -11.1852 2.00000 78 -11.1806 2.00000 79 -11.1609 2.00000 80 -11.1563 2.00000 81 -11.1552 2.00000 82 -11.1497 2.00000 83 -11.1339 2.00000 84 -11.1276 2.00000 85 -11.1017 2.00000 86 -11.0994 2.00000 87 -11.0735 2.00000 88 -11.0681 2.00000 89 -11.0491 2.00000 90 -11.0455 2.00000 91 -11.0451 2.00000 92 -11.0428 2.00000 93 -11.0338 2.00000 94 -11.0308 2.00000 95 -9.4471 2.00000 96 -9.2523 2.00000 97 -9.2312 2.00000 98 -9.0792 2.00000 99 -9.0606 2.00000 100 -8.9039 2.00000 101 -8.8971 2.00000 102 -8.7199 2.00000 103 -8.0483 2.00000 104 -7.9751 2.00000 105 -7.9140 2.00000 106 -7.7263 2.00000 107 -7.6903 2.00000 108 -7.6718 2.00000 109 -7.6379 2.00000 110 -7.6146 2.00000 111 -7.5961 2.00000 112 -7.5122 2.00000 113 -7.5034 2.00000 114 -7.4487 2.00000 115 -7.4424 2.00000 116 -7.4034 2.00000 117 -7.3875 2.00000 118 -7.3244 2.00000 119 -7.2949 2.00000 120 -7.2949 2.00000 121 -7.2798 2.00000 122 -7.1875 2.00000 123 -7.1832 2.00000 124 -7.1031 2.00000 125 -7.0355 2.00000 126 -6.9157 2.00000 127 -6.8997 2.00000 128 -6.8838 2.00000 129 -6.7875 2.00000 130 -6.7566 2.00000 131 -6.6748 2.00000 132 -6.6353 2.00000 133 -6.6294 2.00000 134 -6.6223 2.00000 135 -6.5292 2.00000 136 -6.5056 2.00000 137 -6.3672 2.00000 138 -6.3092 2.00000 139 -6.3060 2.00000 140 -6.2909 2.00000 141 -6.2636 2.00000 142 -6.1809 2.00000 143 -6.1322 2.00000 144 -6.1321 2.00000 145 -5.9596 2.00000 146 -5.9137 2.00000 147 -5.7352 2.00000 148 -5.7275 2.00000 149 -5.3479 2.00000 150 -5.2386 2.00000 151 -5.2024 2.00000 152 -5.1526 2.00000 153 -4.9559 2.00000 154 -4.9241 2.00000 155 -4.8269 2.00000 156 -4.8140 2.00000 157 -4.7825 2.00000 158 -4.6647 2.00000 159 -4.6339 2.00000 160 -4.5943 2.00000 161 -4.5840 2.00000 162 -4.5745 2.00000 163 -4.4723 2.00000 164 -4.4048 2.00000 165 -4.3045 2.00000 166 -4.2891 2.00000 167 -4.2301 2.00000 168 -4.2023 2.00000 169 -3.8138 2.00000 170 -3.8114 2.00000 171 -3.7806 2.00000 172 -3.6469 2.00000 173 -3.6205 2.00000 174 -3.5790 2.00000 175 -3.4886 2.00000 176 -3.4413 2.00000 177 -3.3879 2.00000 178 -3.3756 2.00000 179 -3.3483 2.00000 180 -3.3341 2.00000 181 -3.3131 2.00000 182 -3.2781 2.00000 183 -3.2394 2.00000 184 -3.2119 2.00000 185 -3.1800 2.00000 186 -3.1692 2.00000 187 -3.1625 2.00000 188 -3.1225 2.00000 189 -3.1170 2.00000 190 -3.1008 2.00000 191 -3.0897 2.00000 192 -3.0568 2.00000 193 -3.0390 2.00000 194 -2.9879 2.00000 195 -2.9552 2.00000 196 -2.9433 2.00000 197 -2.8750 2.00000 198 -2.8342 2.00000 199 -2.7979 2.00000 200 -2.7697 2.00000 201 -2.7369 2.00000 202 -2.7264 2.00000 203 -2.6388 2.00000 204 -2.6301 2.00000 205 -2.6145 2.00000 206 -2.5698 2.00000 207 -2.5345 2.00000 208 -2.5210 2.00000 209 -2.4316 2.00000 210 -2.3490 2.00000 211 -2.3182 2.00000 212 -2.3046 2.00000 213 -2.2723 2.00000 214 -2.2450 2.00000 215 -2.2002 2.00000 216 -2.1705 2.00000 217 -2.1612 2.00000 218 -2.0613 2.00000 219 -2.0044 2.00000 220 -1.9963 2.00000 221 -1.9670 2.00000 222 -1.9642 2.00000 223 -1.8778 2.00000 224 -1.7942 2.00000 225 -1.7691 2.00000 226 -1.7686 2.00000 227 -1.7603 2.00000 228 -1.7453 2.00000 229 -1.5659 2.00000 230 -1.5511 2.00000 231 -1.5459 2.00000 232 -1.5371 2.00000 233 -1.4811 2.00000 234 -1.4774 2.00000 235 -1.4297 2.00000 236 -1.3992 2.00000 237 -1.3434 2.00000 238 -1.3045 2.00000 239 -1.2660 2.00000 240 -1.2600 2.00000 241 -1.2209 2.00000 242 -1.2125 2.00000 243 -1.1873 2.00000 244 -1.1841 2.00000 245 -1.1556 2.00000 246 -1.1348 2.00000 247 -1.0790 2.00000 248 -1.0723 2.00000 249 -1.0425 2.00000 250 -1.0178 2.00000 251 -1.0022 2.00000 252 -0.9973 2.00000 253 -0.9535 2.00000 254 -0.9529 2.00000 255 -0.9328 2.00000 256 -0.9204 2.00000 257 -0.9176 2.00000 258 -0.9162 2.00000 259 -0.8958 2.00000 260 -0.8674 2.00000 261 -0.8672 2.00000 262 -0.8640 2.00000 263 -0.8556 2.00000 264 -0.8240 2.00000 265 -0.8216 2.00000 266 -0.7865 2.00000 267 -0.7666 2.00000 268 -0.7414 2.00000 269 -0.7347 2.00000 270 -0.7229 2.00000 271 -0.7154 2.00000 272 -0.6820 2.00000 273 -0.6559 2.00000 274 -0.6552 2.00000 275 -0.6195 2.00000 276 -0.5976 2.00000 277 -0.5599 2.00000 278 -0.4902 2.00000 279 -0.3584 2.00000 280 -0.3581 2.00000 281 5.4727 0.00000 282 5.7210 0.00000 283 5.9487 0.00000 284 5.9938 0.00000 285 6.0504 0.00000 286 6.2273 0.00000 287 6.3589 0.00000 288 6.7143 0.00000 289 6.9985 0.00000 290 7.0143 0.00000 291 7.1552 0.00000 292 7.2205 0.00000 293 7.2337 0.00000 294 7.2851 0.00000 295 7.3359 0.00000 296 7.3800 0.00000 297 7.3955 0.00000 298 7.3971 0.00000 299 7.4575 0.00000 300 7.5831 0.00000 301 7.6171 0.00000 302 7.6685 0.00000 303 7.7613 0.00000 304 7.7755 0.00000 305 7.7895 0.00000 306 7.8576 0.00000 307 7.8895 0.00000 308 7.9007 0.00000 309 7.9065 0.00000 310 7.9869 0.00000 311 8.0110 0.00000 312 8.0518 0.00000 313 8.0854 0.00000 314 8.1190 0.00000 315 8.1356 0.00000 316 8.1508 0.00000 317 8.1541 0.00000 318 8.2289 0.00000 319 8.2378 0.00000 320 8.2693 0.00000 321 8.2973 0.00000 322 8.3351 0.00000 323 8.3676 0.00000 324 8.3822 0.00000 325 8.4186 0.00000 326 8.4325 0.00000 327 8.4644 0.00000 328 8.5484 0.00000 329 8.5698 0.00000 330 8.6082 0.00000 331 8.6278 0.00000 332 8.6671 0.00000 333 8.7133 0.00000 334 8.7654 0.00000 335 8.7684 0.00000 336 8.7843 0.00000 337 8.8057 0.00000 338 8.8597 0.00000 339 8.8765 0.00000 340 8.8949 0.00000 341 8.9121 0.00000 342 8.9249 0.00000 343 8.9425 0.00000 344 9.0445 0.00000 345 9.0535 0.00000 346 9.1035 0.00000 347 9.1802 0.00000 348 9.2150 0.00000 349 9.2153 0.00000 350 9.2318 0.00000 351 9.2599 0.00000 352 9.2665 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.149 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.149 -2.159 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.728 0.000 -0.000 -16.482 0.000 -0.000 -0.001 -0.001 0.000 -16.731 0.001 0.000 -16.485 0.001 -0.001 -0.001 -0.000 0.001 -16.730 -0.000 0.001 -16.484 0.000 0.000 -16.482 0.000 -0.000 -16.233 0.000 -0.000 -0.001 -0.001 0.000 -16.485 0.001 0.000 -16.235 0.001 -0.001 -0.001 -0.000 0.001 -16.484 -0.000 0.001 -16.234 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.083 0.016 0.000 -0.072 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.390 0.000 0.000 -1.362 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.017 0.083 0.000 3.229 0.003 0.000 -1.235 0.007 0.000 0.000 0.033 -0.014 -0.005 -0.026 0.016 0.000 0.003 3.327 0.000 0.007 -1.316 0.000 0.000 -0.019 -0.009 -0.010 0.000 0.000 -1.362 0.000 0.000 1.346 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.072 0.000 -1.235 0.007 0.000 1.251 -0.016 0.000 0.000 -0.027 0.014 0.005 0.026 -0.002 0.000 0.007 -1.316 0.000 -0.016 1.317 0.000 0.000 0.014 0.008 0.011 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.019 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2995712 Edisp (eV): -12.70531 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.17737 1160.17737 1160.17737 Ewald -5420.91800 -8318.29673 -7302.01276 0.00000 -0.00000 403.31930 Hartree 5830.16560 3880.80855 4329.49050 0.00001 0.00002 268.05771 E(xc) -2509.74126 -2514.27165 -2511.00620 0.00014 0.00002 1.24675 Local -8698.36405 -4060.57667 -5322.74719 0.00178 -0.00002 -647.45500 n-local -688.21815 -696.80472 -688.68849 -0.01461 -0.00011 -1.77935 augment 157.26070 170.39198 156.26556 -0.00192 0.00004 -0.71491 Kinetic 10183.21112 10393.46368 10192.15522 0.06241 0.00108 -23.00490 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83026 -14.89053 -13.59126 -0.00000 0.00000 0.32463 ------------------------------------------------------------------------------------- Total -0.25693 0.00128 0.04274 0.00000 0.00000 -0.00577 in kB -0.27658 0.00138 0.04601 0.00000 0.00000 -0.00621 external pressure = -0.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.34 direct lattice vectors reciprocal lattice vectors 19.742500879 0.000000000 -0.104637655 0.050676714 -0.062520360 0.004635639 9.871250439 7.997394769 -0.052318827 0.000000000 0.125040720 0.000000000 -0.862704077 0.000000000 9.431063455 0.000562258 0.000000000 0.106084013 length of vectors 19.742778173 12.704434091 9.470439072 0.080612740 0.125040720 0.106085503 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.146E-04 0.498E+02 0.127E+03 0.266E-12 -.503E+02 0.588E+00 0.000E+00 0.489E+00 -.383E-02 -.154E-06 0.397E-02 0.128E+03 -.146E-04 -.498E+02 -.127E+03 0.107E-11 0.503E+02 -.588E+00 0.000E+00 -.489E+00 0.383E-02 0.154E-06 -.397E-02 -.134E+03 -.200E-05 0.579E+02 0.133E+03 0.766E-11 -.581E+02 0.673E+00 0.000E+00 0.199E+00 0.153E-02 0.363E-06 -.537E-02 0.134E+03 0.200E-05 -.579E+02 -.133E+03 -.855E-12 0.581E+02 -.673E+00 0.000E+00 -.199E+00 -.153E-02 -.363E-06 0.537E-02 -.355E+02 -.766E+02 -.644E+02 0.350E+02 0.760E+02 0.650E+02 0.490E+00 0.578E+00 -.458E+00 -.284E-02 0.190E-02 -.191E-02 0.355E+02 -.766E+02 0.644E+02 -.350E+02 0.760E+02 -.650E+02 -.490E+00 0.578E+00 0.458E+00 0.284E-02 0.190E-02 0.191E-02 0.355E+02 0.766E+02 0.644E+02 -.350E+02 -.760E+02 -.650E+02 -.490E+00 -.578E+00 0.458E+00 0.284E-02 -.190E-02 0.191E-02 -.355E+02 0.766E+02 -.644E+02 0.350E+02 -.760E+02 0.650E+02 0.490E+00 -.578E+00 -.458E+00 -.284E-02 -.190E-02 -.191E-02 -.703E-12 -.214E-13 -.211E-11 -.243E-11 0.607E-13 -.347E-11 0.000E+00 0.000E+00 0.000E+00 -.198E-12 -.206E-12 -.989E-12 -.607E-13 0.135E-12 0.674E-13 0.793E-12 0.128E-11 0.149E-12 -.101E-27 0.000E+00 0.000E+00 0.174E-11 0.224E-11 0.258E-11 -.733E-13 -.222E-13 -.400E-13 -.218E-12 -.327E-12 -.479E-12 0.101E-27 0.000E+00 0.000E+00 -.418E-12 -.133E-11 -.410E-11 -.467E-12 -.376E-12 0.187E-11 -.872E-13 0.460E-12 0.202E-12 -.757E-28 0.000E+00 0.202E-27 -.220E-12 0.104E-11 0.161E-12 -.155E+01 0.152E+01 0.333E+01 0.151E+01 -.137E+01 -.376E+01 0.459E-01 -.129E+00 0.428E+00 -.136E-03 0.405E-03 0.229E-03 0.155E+01 0.152E+01 -.333E+01 -.151E+01 -.137E+01 0.376E+01 -.459E-01 -.129E+00 -.428E+00 0.136E-03 0.405E-03 -.229E-03 0.155E+01 -.152E+01 -.333E+01 -.151E+01 0.137E+01 0.376E+01 -.459E-01 0.129E+00 -.428E+00 0.136E-03 -.405E-03 -.229E-03 -.155E+01 -.152E+01 0.333E+01 0.151E+01 0.137E+01 -.376E+01 0.459E-01 0.129E+00 0.428E+00 -.136E-03 -.405E-03 0.229E-03 -.567E+02 -.153E+00 -.312E+01 0.556E+02 -.161E+01 0.392E+01 0.109E+01 0.177E+01 -.809E+00 0.255E-02 0.145E-02 -.744E-03 0.567E+02 -.153E+00 0.312E+01 -.556E+02 -.161E+01 -.392E+01 -.109E+01 0.177E+01 0.809E+00 -.255E-02 0.145E-02 0.744E-03 0.567E+02 0.153E+00 0.312E+01 -.556E+02 0.161E+01 -.392E+01 -.109E+01 -.177E+01 0.809E+00 -.255E-02 -.145E-02 0.744E-03 -.567E+02 0.153E+00 -.312E+01 0.556E+02 0.161E+01 0.392E+01 0.109E+01 -.177E+01 -.809E+00 0.255E-02 -.145E-02 -.744E-03 0.479E+02 0.230E+01 0.104E+02 -.504E+02 -.113E+01 -.102E+02 0.242E+01 -.116E+01 -.171E+00 0.283E-02 0.165E-02 0.949E-03 -.479E+02 0.230E+01 -.104E+02 0.504E+02 -.113E+01 0.102E+02 -.242E+01 -.116E+01 0.171E+00 -.283E-02 0.165E-02 -.949E-03 -.479E+02 -.230E+01 -.104E+02 0.504E+02 0.113E+01 0.102E+02 -.242E+01 0.116E+01 0.171E+00 -.283E-02 -.165E-02 -.949E-03 0.479E+02 -.230E+01 0.104E+02 -.504E+02 0.113E+01 -.102E+02 0.242E+01 0.116E+01 -.171E+00 0.283E-02 -.165E-02 0.949E-03 0.135E+02 -.737E-05 -.539E+02 -.139E+02 0.107E-10 0.542E+02 0.411E+00 0.000E+00 -.225E+00 0.700E-02 0.654E-06 -.809E-03 -.135E+02 0.737E-05 0.539E+02 0.139E+02 -.877E-11 -.542E+02 -.411E+00 0.000E+00 0.225E+00 -.700E-02 -.654E-06 0.809E-03 0.315E+02 -.158E-05 0.742E+02 -.321E+02 -.403E-11 -.747E+02 0.606E+00 0.542E-19 0.569E+00 0.182E-02 0.313E-06 -.549E-02 -.315E+02 0.158E-05 -.742E+02 0.321E+02 0.449E-11 0.747E+02 -.606E+00 -.542E-19 -.569E+00 -.182E-02 -.313E-06 0.549E-02 0.194E+02 -.786E+02 0.292E+02 -.196E+02 0.788E+02 -.296E+02 0.285E+00 -.140E+00 0.330E+00 -.293E-02 0.202E-02 0.463E-02 -.194E+02 -.786E+02 -.292E+02 0.196E+02 0.788E+02 0.296E+02 -.285E+00 -.140E+00 -.330E+00 0.293E-02 0.202E-02 -.463E-02 -.194E+02 0.786E+02 -.292E+02 0.196E+02 -.788E+02 0.296E+02 -.285E+00 0.140E+00 -.330E+00 0.293E-02 -.202E-02 -.463E-02 0.194E+02 0.786E+02 0.292E+02 -.196E+02 -.788E+02 -.296E+02 0.285E+00 0.140E+00 0.330E+00 -.293E-02 -.202E-02 0.463E-02 0.257E+02 -.217E+03 0.964E+02 -.358E+02 0.252E+03 -.116E+03 0.101E+02 -.356E+02 0.195E+02 -.332E-02 0.796E-02 -.470E-02 -.257E+02 -.217E+03 -.964E+02 0.358E+02 0.252E+03 0.116E+03 -.101E+02 -.356E+02 -.195E+02 0.332E-02 0.796E-02 0.470E-02 -.257E+02 0.217E+03 -.964E+02 0.358E+02 -.252E+03 0.116E+03 -.101E+02 0.356E+02 -.195E+02 0.332E-02 -.796E-02 0.470E-02 0.257E+02 0.217E+03 0.964E+02 -.358E+02 -.252E+03 -.116E+03 0.101E+02 0.356E+02 0.195E+02 -.332E-02 -.796E-02 -.470E-02 0.609E+01 0.226E+03 0.114E+03 -.149E+02 -.262E+03 -.136E+03 0.882E+01 0.361E+02 0.219E+02 0.767E-02 0.379E-02 0.409E-02 -.609E+01 0.226E+03 -.114E+03 0.149E+02 -.262E+03 0.136E+03 -.882E+01 0.361E+02 -.219E+02 -.767E-02 0.379E-02 -.409E-02 -.609E+01 -.226E+03 -.114E+03 0.149E+02 0.262E+03 0.136E+03 -.882E+01 -.361E+02 -.219E+02 -.767E-02 -.379E-02 -.409E-02 0.609E+01 -.226E+03 0.114E+03 -.149E+02 0.262E+03 -.136E+03 0.882E+01 -.361E+02 0.219E+02 0.767E-02 -.379E-02 0.409E-02 0.347E+02 0.439E+01 -.236E+03 -.492E+02 -.526E+01 0.277E+03 0.146E+02 0.844E+00 -.416E+02 -.272E-03 -.132E-02 -.310E-02 -.347E+02 0.439E+01 0.236E+03 0.492E+02 -.526E+01 -.277E+03 -.146E+02 0.844E+00 0.416E+02 0.272E-03 -.132E-02 0.310E-02 -.347E+02 -.439E+01 0.236E+03 0.492E+02 0.526E+01 -.277E+03 -.146E+02 -.844E+00 0.416E+02 0.272E-03 0.132E-02 0.310E-02 0.347E+02 -.439E+01 -.236E+03 -.492E+02 0.526E+01 0.277E+03 0.146E+02 -.844E+00 -.416E+02 -.272E-03 0.132E-02 -.310E-02 -.126E+02 -.202E+03 0.106E+03 0.422E+01 0.236E+03 -.124E+03 0.845E+01 -.340E+02 0.176E+02 0.658E-02 0.148E-02 0.289E-02 0.126E+02 -.202E+03 -.106E+03 -.422E+01 0.236E+03 0.124E+03 -.845E+01 -.340E+02 -.176E+02 -.658E-02 0.148E-02 -.289E-02 0.126E+02 0.202E+03 -.106E+03 -.422E+01 -.236E+03 0.124E+03 -.845E+01 0.340E+02 -.176E+02 -.658E-02 -.148E-02 -.289E-02 -.126E+02 0.202E+03 0.106E+03 0.422E+01 -.236E+03 -.124E+03 0.845E+01 0.340E+02 0.176E+02 0.658E-02 -.148E-02 0.289E-02 0.148E+02 0.195E+03 0.107E+03 -.256E+02 -.228E+03 -.125E+03 0.109E+02 0.325E+02 0.176E+02 -.630E-02 -.147E-02 -.773E-02 -.148E+02 0.195E+03 -.107E+03 0.256E+02 -.228E+03 0.125E+03 -.109E+02 0.325E+02 -.176E+02 0.631E-02 -.147E-02 0.773E-02 -.148E+02 -.195E+03 -.107E+03 0.256E+02 0.228E+03 0.125E+03 -.109E+02 -.325E+02 -.176E+02 0.630E-02 0.147E-02 0.773E-02 0.148E+02 -.195E+03 0.107E+03 -.256E+02 0.228E+03 -.125E+03 0.109E+02 -.325E+02 0.176E+02 -.631E-02 0.147E-02 -.773E-02 0.287E+02 -.230E+01 -.219E+03 -.411E+02 0.319E+01 0.257E+03 0.125E+02 -.889E+00 -.388E+02 -.102E-01 -.546E-03 0.273E-02 -.287E+02 -.230E+01 0.219E+03 0.411E+02 0.319E+01 -.257E+03 -.125E+02 -.889E+00 0.388E+02 0.102E-01 -.546E-03 -.273E-02 -.287E+02 0.230E+01 0.219E+03 0.411E+02 -.319E+01 -.257E+03 -.125E+02 0.889E+00 0.388E+02 0.102E-01 0.546E-03 -.273E-02 0.287E+02 0.230E+01 -.219E+03 -.411E+02 -.319E+01 0.257E+03 0.125E+02 0.889E+00 -.388E+02 -.102E-01 0.546E-03 0.273E-02 -.247E+03 -.483E+02 -.110E+02 0.287E+03 0.548E+02 0.148E+02 -.405E+02 -.643E+01 -.386E+01 -.122E-01 0.551E-02 -.353E-02 0.247E+03 -.483E+02 0.110E+02 -.287E+03 0.548E+02 -.148E+02 0.405E+02 -.643E+01 0.386E+01 0.121E-01 0.551E-02 0.353E-02 0.247E+03 0.483E+02 0.110E+02 -.287E+03 -.548E+02 -.148E+02 0.405E+02 0.643E+01 0.386E+01 0.122E-01 -.551E-02 0.353E-02 -.247E+03 0.483E+02 -.110E+02 0.287E+03 -.548E+02 0.148E+02 -.405E+02 0.643E+01 -.386E+01 -.121E-01 -.551E-02 -.353E-02 -.272E+03 0.180E+02 -.123E+01 0.319E+03 -.194E+02 0.203E+01 -.471E+02 0.138E+01 -.836E+00 -.832E-03 0.157E-02 -.111E-02 0.272E+03 0.180E+02 0.123E+01 -.319E+03 -.194E+02 -.203E+01 0.471E+02 0.138E+01 0.836E+00 0.832E-03 0.157E-02 0.111E-02 0.272E+03 -.180E+02 0.123E+01 -.319E+03 0.194E+02 -.203E+01 0.471E+02 -.138E+01 0.836E+00 0.832E-03 -.157E-02 0.111E-02 -.272E+03 -.180E+02 -.123E+01 0.319E+03 0.194E+02 0.203E+01 -.471E+02 -.138E+01 -.836E+00 -.832E-03 -.157E-02 -.111E-02 -.715E+01 -.567E-05 -.116E+03 -.698E+01 0.367E-11 0.829E+02 0.141E+02 0.271E-19 0.327E+02 0.516E-02 -.268E-06 -.821E-02 0.715E+01 0.567E-05 0.116E+03 0.698E+01 0.859E-13 -.829E+02 -.141E+02 -.271E-19 -.327E+02 -.516E-02 0.268E-06 0.821E-02 0.303E+00 0.303E-05 -.107E+03 -.445E+01 0.753E-11 0.737E+02 0.415E+01 0.000E+00 0.330E+02 0.250E-02 -.317E-06 -.508E-03 -.303E+00 -.303E-05 0.107E+03 0.445E+01 -.688E-11 -.737E+02 -.415E+01 0.000E+00 -.330E+02 -.250E-02 0.317E-06 0.508E-03 0.224E+02 0.523E+02 -.251E+00 -.277E+02 -.199E+02 -.919E+01 0.538E+01 -.324E+02 0.947E+01 -.200E-02 0.498E-02 -.272E-02 -.224E+02 0.523E+02 0.251E+00 0.277E+02 -.199E+02 0.919E+01 -.538E+01 -.324E+02 -.947E+01 0.200E-02 0.498E-02 0.272E-02 -.224E+02 -.523E+02 0.251E+00 0.277E+02 0.199E+02 0.919E+01 -.538E+01 0.324E+02 -.947E+01 0.200E-02 -.498E-02 0.272E-02 0.224E+02 -.523E+02 -.251E+00 -.277E+02 0.199E+02 -.919E+01 0.538E+01 0.324E+02 0.947E+01 -.200E-02 -.498E-02 -.272E-02 0.186E+02 -.107E+03 0.147E+03 -.544E+02 0.100E+03 -.164E+03 0.358E+02 0.642E+01 0.174E+02 0.225E-02 -.680E-02 0.592E-03 -.186E+02 -.107E+03 -.147E+03 0.544E+02 0.100E+03 0.164E+03 -.358E+02 0.642E+01 -.174E+02 -.225E-02 -.680E-02 -.592E-03 -.186E+02 0.107E+03 -.147E+03 0.544E+02 -.100E+03 0.164E+03 -.358E+02 -.642E+01 -.174E+02 -.225E-02 0.680E-02 -.592E-03 0.186E+02 0.107E+03 0.147E+03 -.544E+02 -.100E+03 -.164E+03 0.358E+02 -.642E+01 0.174E+02 0.225E-02 0.680E-02 0.592E-03 0.236E+02 0.114E+03 0.851E+02 -.609E+02 -.103E+03 -.836E+02 0.373E+02 -.112E+02 -.151E+01 -.118E-02 -.160E-02 0.919E-02 -.236E+02 0.114E+03 -.851E+02 0.609E+02 -.103E+03 0.836E+02 -.373E+02 -.112E+02 0.151E+01 0.118E-02 -.160E-02 -.919E-02 -.236E+02 -.114E+03 -.851E+02 0.609E+02 0.103E+03 0.836E+02 -.373E+02 0.112E+02 0.151E+01 0.118E-02 0.160E-02 -.919E-02 0.236E+02 -.114E+03 0.851E+02 -.609E+02 0.103E+03 -.836E+02 0.373E+02 0.112E+02 -.151E+01 -.118E-02 0.160E-02 0.919E-02 -.186E+02 0.345E+02 -.283E+02 0.397E+02 -.125E+02 0.411E+02 -.210E+02 -.220E+02 -.128E+02 0.112E-02 0.166E-02 0.154E-02 0.186E+02 0.345E+02 0.283E+02 -.397E+02 -.125E+02 -.411E+02 0.210E+02 -.220E+02 0.128E+02 -.112E-02 0.166E-02 -.154E-02 0.186E+02 -.345E+02 0.283E+02 -.397E+02 0.125E+02 -.411E+02 0.210E+02 0.220E+02 0.128E+02 -.112E-02 -.166E-02 -.154E-02 -.186E+02 -.345E+02 -.283E+02 0.397E+02 0.125E+02 0.411E+02 -.210E+02 0.220E+02 -.128E+02 0.112E-02 -.166E-02 0.154E-02 0.329E+02 0.864E-05 -.495E+02 -.609E+02 0.103E-11 0.267E+02 0.280E+02 0.271E-19 0.228E+02 -.111E-01 -.835E-07 0.101E-01 -.329E+02 -.864E-05 0.495E+02 0.609E+02 0.743E-12 -.267E+02 -.280E+02 -.271E-19 -.228E+02 0.111E-01 0.835E-07 -.101E-01 -.724E+02 0.239E-06 -.361E+02 0.803E+02 0.931E-12 0.376E+02 -.787E+01 -.847E-21 -.144E+01 -.223E-03 -.791E-07 -.320E-03 0.724E+02 -.239E-06 0.361E+02 -.803E+02 -.265E-12 -.376E+02 0.787E+01 0.847E-21 0.144E+01 0.223E-03 0.791E-07 0.320E-03 0.317E+02 -.132E-05 -.915E+02 -.357E+02 0.394E-12 0.990E+02 0.401E+01 0.000E+00 -.744E+01 -.134E-03 -.657E-08 0.197E-03 -.317E+02 0.132E-05 0.915E+02 0.357E+02 -.136E-12 -.990E+02 -.401E+01 0.000E+00 0.744E+01 0.134E-03 0.657E-08 -.197E-03 -.529E+02 0.293E-05 -.383E+02 0.596E+02 0.622E-12 0.411E+02 -.673E+01 0.000E+00 -.282E+01 0.358E-04 -.692E-07 0.883E-04 0.529E+02 -.293E-05 0.383E+02 -.596E+02 -.483E-12 -.411E+02 0.673E+01 0.000E+00 0.282E+01 -.358E-04 0.692E-07 -.883E-04 0.481E+02 0.862E-06 -.888E+02 -.533E+02 0.115E-11 0.955E+02 0.517E+01 0.000E+00 -.665E+01 0.207E-03 0.184E-07 -.199E-03 -.481E+02 -.862E-06 0.888E+02 0.533E+02 -.977E-12 -.955E+02 -.517E+01 0.000E+00 0.665E+01 -.207E-03 -.184E-07 0.199E-03 -.362E+02 0.276E+02 -.479E+02 0.406E+02 -.296E+02 0.530E+02 -.440E+01 0.196E+01 -.510E+01 0.305E-03 0.548E-04 -.374E-03 0.362E+02 0.276E+02 0.479E+02 -.406E+02 -.296E+02 -.530E+02 0.440E+01 0.196E+01 0.510E+01 -.305E-03 0.548E-04 0.374E-03 0.362E+02 -.276E+02 0.479E+02 -.406E+02 0.296E+02 -.530E+02 0.440E+01 -.196E+01 0.510E+01 -.305E-03 -.548E-04 0.374E-03 -.362E+02 -.276E+02 -.479E+02 0.406E+02 0.296E+02 0.530E+02 -.440E+01 -.196E+01 -.510E+01 0.305E-03 -.548E-04 -.374E-03 0.398E+02 0.656E+02 0.203E+02 -.440E+02 -.717E+02 -.222E+02 0.411E+01 0.612E+01 0.195E+01 0.170E-04 0.324E-03 -.320E-03 -.398E+02 0.656E+02 -.203E+02 0.440E+02 -.717E+02 0.222E+02 -.411E+01 0.612E+01 -.195E+01 -.169E-04 0.324E-03 0.320E-03 -.398E+02 -.656E+02 -.203E+02 0.440E+02 0.717E+02 0.222E+02 -.411E+01 -.612E+01 -.195E+01 -.170E-04 -.324E-03 0.320E-03 0.398E+02 -.656E+02 0.203E+02 -.440E+02 0.717E+02 -.222E+02 0.411E+01 -.612E+01 0.195E+01 0.169E-04 -.324E-03 -.320E-03 -.621E+02 -.178E+02 0.468E+02 0.690E+02 0.174E+02 -.506E+02 -.692E+01 0.450E+00 0.373E+01 -.709E-04 -.281E-03 0.244E-03 0.621E+02 -.178E+02 -.468E+02 -.690E+02 0.174E+02 0.506E+02 0.692E+01 0.450E+00 -.373E+01 0.710E-04 -.281E-03 -.244E-03 0.621E+02 0.178E+02 -.468E+02 -.690E+02 -.174E+02 0.506E+02 0.692E+01 -.450E+00 -.373E+01 0.709E-04 0.281E-03 -.244E-03 -.621E+02 0.178E+02 0.468E+02 0.690E+02 -.174E+02 -.506E+02 -.692E+01 -.450E+00 0.373E+01 -.710E-04 0.281E-03 0.244E-03 -.210E+02 -.459E+02 -.241E+02 0.224E+02 0.495E+02 0.309E+02 -.147E+01 -.359E+01 -.681E+01 0.318E-03 -.729E-04 0.506E-03 0.210E+02 -.459E+02 0.241E+02 -.224E+02 0.495E+02 -.309E+02 0.147E+01 -.359E+01 0.681E+01 -.318E-03 -.730E-04 -.506E-03 0.210E+02 0.459E+02 0.241E+02 -.224E+02 -.495E+02 -.309E+02 0.147E+01 0.359E+01 0.681E+01 -.318E-03 0.729E-04 -.506E-03 -.210E+02 0.459E+02 -.241E+02 0.224E+02 -.495E+02 0.309E+02 -.147E+01 0.359E+01 -.681E+01 0.318E-03 0.730E-04 0.506E-03 -.477E+02 0.227E+02 0.648E+02 0.526E+02 -.222E+02 -.715E+02 -.493E+01 -.565E+00 0.674E+01 0.425E-03 0.733E-04 0.306E-03 0.477E+02 0.227E+02 -.648E+02 -.526E+02 -.222E+02 0.715E+02 0.493E+01 -.565E+00 -.674E+01 -.425E-03 0.732E-04 -.306E-03 0.477E+02 -.227E+02 -.648E+02 -.526E+02 0.222E+02 0.715E+02 0.493E+01 0.565E+00 -.674E+01 -.425E-03 -.733E-04 -.306E-03 -.477E+02 -.227E+02 0.648E+02 0.526E+02 0.222E+02 -.715E+02 -.493E+01 0.565E+00 0.674E+01 0.425E-03 -.732E-04 0.306E-03 -.375E+02 0.558E+02 -.235E+02 0.410E+02 -.605E+02 0.292E+02 -.354E+01 0.465E+01 -.569E+01 -.542E-03 0.397E-03 0.216E-03 0.375E+02 0.558E+02 0.235E+02 -.410E+02 -.605E+02 -.292E+02 0.354E+01 0.465E+01 0.569E+01 0.542E-03 0.397E-03 -.216E-03 0.375E+02 -.558E+02 0.235E+02 -.410E+02 0.605E+02 -.292E+02 0.354E+01 -.465E+01 0.569E+01 0.542E-03 -.397E-03 -.216E-03 -.375E+02 -.558E+02 -.235E+02 0.410E+02 0.605E+02 0.292E+02 -.354E+01 -.465E+01 -.569E+01 -.542E-03 -.397E-03 0.216E-03 -.264E+01 0.799E+02 -.327E+01 0.333E+01 -.876E+02 0.270E+01 -.724E+00 0.764E+01 0.557E+00 0.356E-03 0.103E-03 0.331E-03 0.264E+01 0.799E+02 0.327E+01 -.333E+01 -.876E+02 -.270E+01 0.724E+00 0.764E+01 -.557E+00 -.356E-03 0.103E-03 -.331E-03 0.264E+01 -.799E+02 0.327E+01 -.333E+01 0.876E+02 -.270E+01 0.724E+00 -.764E+01 -.557E+00 -.356E-03 -.103E-03 -.331E-03 -.264E+01 -.799E+02 -.327E+01 0.333E+01 0.876E+02 0.270E+01 -.724E+00 -.764E+01 0.557E+00 0.356E-03 -.103E-03 0.331E-03 0.450E+02 -.103E+02 0.212E+02 -.517E+02 0.120E+02 -.251E+02 0.670E+01 -.176E+01 0.381E+01 -.103E-03 0.433E-03 0.553E-03 -.450E+02 -.103E+02 -.212E+02 0.517E+02 0.120E+02 0.251E+02 -.670E+01 -.176E+01 -.381E+01 0.103E-03 0.433E-03 -.553E-03 -.450E+02 0.103E+02 -.212E+02 0.517E+02 -.120E+02 0.251E+02 -.670E+01 0.176E+01 -.381E+01 0.103E-03 -.433E-03 -.553E-03 0.450E+02 0.103E+02 0.212E+02 -.517E+02 -.120E+02 -.251E+02 0.670E+01 0.176E+01 0.381E+01 -.103E-03 -.433E-03 0.553E-03 -.592E+02 -.267E-05 0.157E+02 0.662E+02 -.767E-12 -.181E+02 -.702E+01 0.000E+00 0.242E+01 0.928E-04 -.498E-07 0.188E-04 0.592E+02 0.267E-05 -.157E+02 -.662E+02 0.992E-12 0.181E+02 0.702E+01 0.000E+00 -.242E+01 -.928E-04 0.498E-07 -.188E-04 0.135E+02 -.107E-06 -.790E+02 -.139E+02 0.159E-12 0.871E+02 0.446E+00 0.000E+00 -.809E+01 -.827E-03 -.535E-07 -.266E-03 -.135E+02 0.107E-06 0.790E+02 0.139E+02 0.958E-12 -.871E+02 -.446E+00 0.000E+00 0.809E+01 0.827E-03 0.535E-07 0.266E-03 ----------------------------------------------------------------------------------------------- 0.832E-11 -.810E-10 0.161E-10 0.586E-13 0.273E-13 -.185E-12 0.275E-13 -.533E-14 -.711E-14 -.177E-10 -.146E-10 0.477E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38093 0.00000 3.89972 0.000801 -0.000000 -0.006803 5.49887 0.00000 5.42670 -0.000801 -0.000000 0.006803 2.97183 0.00000 8.75553 0.002657 -0.000000 0.008009 15.90796 0.00000 0.57090 -0.002657 -0.000000 -0.008009 22.86996 4.95182 7.81762 -0.000389 0.002727 -0.002260 15.75234 4.95182 1.40417 0.000389 0.002727 0.002260 5.88109 3.04558 1.45649 0.000389 -0.002727 0.002260 12.99871 3.04558 7.86994 -0.000389 -0.002727 -0.002260 9.43990 0.00000 4.66321 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50427 3.99870 4.68937 0.000000 -0.000000 0.000000 14.37552 3.99870 4.63705 0.000000 -0.000000 0.000000 19.56008 4.00565 2.20862 0.002113 -0.003521 0.008463 19.06222 4.00565 7.01316 -0.002113 -0.003521 -0.008463 9.19097 3.99175 7.06548 -0.002113 0.003521 -0.008463 9.68883 3.99175 2.26094 0.002113 0.003521 0.008463 21.19942 5.28170 4.75936 -0.005353 -0.009413 0.008391 17.42288 5.28170 4.46243 0.005353 -0.009413 -0.008391 7.55163 2.71569 4.51475 0.005353 0.009413 -0.008391 11.32817 2.71569 4.81168 -0.005353 0.009413 0.008391 16.94930 2.72863 9.22671 0.025788 0.001013 -0.008550 21.67300 2.72863 -0.00492 -0.025788 0.001013 0.008550 11.80175 5.26876 0.04740 -0.025788 -0.001013 0.008550 7.07805 5.26876 9.27903 0.025788 -0.001013 -0.008550 3.86877 0.00000 2.54352 -0.002404 -0.000000 0.000798 15.01103 0.00000 6.78291 0.002404 -0.000000 -0.000798 2.23306 0.00000 5.70967 0.004402 -0.000000 0.004681 16.64674 0.00000 3.61676 -0.004402 -0.000000 -0.004681 23.24347 6.21502 1.16168 -0.001244 -0.002801 -0.000724 15.37883 6.21502 8.06011 0.001244 -0.002801 0.000724 5.50758 1.78238 8.11243 0.001244 0.002801 0.000724 13.37222 1.78238 1.21400 -0.001244 0.002801 -0.000724 20.33917 3.85445 8.57594 0.017287 -0.014984 0.010678 18.28313 3.85445 0.64585 -0.017287 -0.014984 -0.010678 8.41188 4.14295 0.69817 -0.017287 0.014984 -0.010678 10.46792 4.14295 8.62826 0.017287 0.014984 0.010678 20.78729 4.15650 3.89008 -0.003250 -0.028055 -0.025860 17.83501 4.15650 5.33171 0.003250 -0.028055 0.025860 7.96376 3.84089 5.38403 0.003250 0.028055 0.025860 10.91604 3.84089 3.94240 -0.003250 0.028055 -0.025860 20.61761 5.12154 6.10372 -0.001882 -0.006618 0.039939 18.00469 5.12154 3.11807 0.001882 -0.006618 -0.039939 8.13344 2.87585 3.17039 0.001882 0.006618 -0.039939 10.74636 2.87585 6.15604 -0.001882 0.006618 0.039939 20.75669 6.57999 4.14542 0.001804 0.029930 -0.017840 17.86561 6.57999 5.07637 -0.001804 0.029930 0.017840 7.99436 1.41740 5.12868 -0.001804 -0.029930 0.017840 10.88544 1.41740 4.19774 0.001804 -0.029930 -0.017840 20.29371 1.43792 8.84438 0.008858 0.012881 0.011211 18.32859 1.43792 0.37740 -0.008858 0.012881 -0.011211 8.45734 6.55947 0.42972 -0.008858 -0.012881 -0.011211 10.42246 6.55947 8.89670 0.008858 -0.012881 0.011211 21.14056 2.91979 1.37820 0.011630 -0.001128 -0.012129 17.48174 2.91979 7.84359 -0.011630 -0.001128 0.012129 7.61049 5.07761 7.89591 -0.011630 0.001128 0.012129 11.26931 5.07761 1.43052 0.011630 0.001128 -0.012129 22.68556 5.35223 4.86206 0.008360 0.006126 0.000535 15.93674 5.35223 4.35973 -0.008360 0.006126 -0.000535 6.06549 2.64517 4.41204 -0.008360 -0.006126 -0.000535 12.81430 2.64517 4.91438 0.008360 -0.006126 0.000535 3.40073 2.68163 0.11493 -0.002966 0.002312 -0.001465 15.47907 2.68163 9.21149 0.002966 0.002312 0.001465 25.35032 5.31576 9.15917 0.002966 -0.002312 0.001465 13.27198 5.31576 0.06262 -0.002966 -0.002312 -0.001465 0.70472 0.00000 1.95773 -0.011988 -0.000000 0.000094 18.17508 0.00000 7.36870 0.011988 -0.000000 -0.000094 9.97562 0.00000 6.62043 0.005984 -0.000000 0.009795 8.90418 0.00000 2.70600 -0.005984 -0.000000 -0.009795 3.60442 2.74952 6.07896 -0.006294 -0.006581 -0.007194 15.27537 2.74952 3.24746 0.006294 -0.006581 0.007194 25.14662 5.24788 3.19515 0.006294 0.006581 0.007194 13.47567 5.24788 6.02664 -0.006294 0.006581 -0.007194 20.26548 5.81857 1.51569 -0.009595 0.002678 0.004096 18.35681 5.81857 7.70610 0.009595 0.002678 -0.004096 8.48556 2.17882 7.75842 0.009595 -0.002678 -0.004096 10.39423 2.17882 1.56801 -0.009595 -0.002678 0.004096 19.74643 2.25058 6.13254 -0.003898 0.008822 -0.003207 18.87587 2.25058 3.08925 0.003898 0.008822 0.003207 9.00462 5.74681 3.14157 0.003898 -0.008822 0.003207 9.87518 5.74681 6.18485 -0.003898 -0.008822 -0.003207 3.59238 2.98173 3.17119 0.002443 0.008606 0.002026 15.28741 2.98173 6.15523 -0.002443 0.008606 -0.002026 25.15866 5.01567 6.10291 -0.002443 -0.008606 -0.002026 13.46363 5.01567 3.11888 0.002443 -0.008606 0.002026 12.23912 0.00000 7.89732 0.027756 -0.000000 -0.003600 6.64068 0.00000 1.42910 -0.027756 -0.000000 0.003600 1.66896 0.00000 2.15115 0.002773 -0.000000 0.008411 17.21084 0.00000 7.17527 -0.002773 -0.000000 -0.008411 0.25476 0.00000 2.81917 0.004416 -0.000000 -0.008766 18.62504 0.00000 6.50726 -0.004416 -0.000000 0.008766 10.89251 0.00000 7.02070 -0.006867 -0.000000 -0.014009 7.98729 0.00000 2.30573 0.006867 -0.000000 0.014009 9.38259 0.00000 7.39036 -0.002327 -0.000000 -0.004259 9.49720 0.00000 1.93607 0.002327 -0.000000 0.004259 4.23070 2.44503 6.80591 0.003202 -0.002596 -0.002926 14.64910 2.44503 2.52052 -0.003202 -0.002596 0.002926 24.52035 5.55237 2.46820 -0.003202 0.002596 0.002926 14.10195 5.55237 6.75359 0.003202 0.002596 -0.002926 3.08308 1.94107 5.83446 0.004094 0.007558 0.008233 15.79672 1.94107 3.49197 -0.004094 0.007558 -0.008233 25.66797 6.05633 3.43965 -0.004094 -0.007558 -0.008233 12.95433 6.05633 5.78214 0.004094 -0.007558 0.008233 21.14487 5.76531 1.06855 0.008361 0.004493 0.003862 17.47742 5.76531 8.15323 -0.008361 0.004493 -0.003862 7.60617 2.23209 8.20555 -0.008361 -0.004493 -0.003862 11.27362 2.23209 1.12087 0.008361 -0.004493 0.003862 20.47252 6.26776 2.37198 0.001354 -0.003359 -0.005085 18.14978 6.26776 6.84980 -0.001354 -0.003359 0.005085 8.27853 1.72963 6.90212 -0.001354 0.003359 0.005085 10.60127 1.72963 2.42430 0.001354 0.003359 -0.005085 20.34072 2.30907 5.36053 0.004911 0.013064 -0.011352 18.28158 2.30907 3.86126 -0.004911 0.013064 0.011352 8.41033 5.68833 3.91358 -0.004911 -0.013064 0.011352 10.46947 5.68833 5.41285 0.004911 -0.013064 -0.011352 20.19428 1.69090 6.80405 0.006048 0.002347 -0.011067 18.42802 1.69090 2.41774 -0.006048 0.002347 0.011067 8.55677 6.30649 2.47006 -0.006048 -0.002347 0.011067 10.32303 6.30649 6.85636 0.006048 -0.002347 -0.011067 3.67761 1.99849 3.09348 -0.007099 0.003656 -0.003173 15.20219 1.99849 6.23295 0.007099 0.003656 0.003173 25.07344 5.99891 6.18063 0.007099 -0.003656 0.003173 13.54886 5.99891 3.04116 -0.007099 -0.003656 -0.003173 22.49508 3.18859 2.58743 0.004091 -0.007436 0.000684 16.12722 3.18859 6.63436 -0.004091 -0.007436 -0.000684 6.25597 4.80880 6.68668 -0.004091 0.007436 -0.000684 12.62383 4.80880 2.63975 0.004091 0.007436 0.000684 13.18823 0.00000 7.60177 -0.023130 -0.000000 0.003049 5.69157 0.00000 1.72465 0.023130 -0.000000 -0.003049 12.21211 0.00000 8.87917 0.011240 -0.000000 -0.019549 6.66768 0.00000 0.44726 -0.011240 -0.000000 0.019549 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2181950106 eV energy without entropy= -689.2181950106 energy(sigma->0) = -689.21819501 d Force = 0.3201720E-03[ 0.284E-03, 0.357E-03] d Energy = 0.3196764E-03 0.496E-06 d Force =-0.2730532E+00[-0.273E+00,-0.273E+00] d Ewald =-0.2420598E+00-0.310E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000320 1 .order -0.000321 -0.000357 -0.000284 (g-gl).g = 0.258E-02 g.g = 0.271E-02 gl.gl = 0.158E-02 g(Force) = 0.269E-02 g(Stress)= 0.212E-04 ortho =-0.955E-04 gamma = 1.63794 trial = 0.13964 opt step = 0.55856 (harmonic = 0.68065) maximal distance =0.00353429 next E = -689.218746 (d E = -0.00087) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4211542E-03 (-0.2982565E-01) number of electron 559.9999943 magnetization augmentation part 35.1143962 magnetization free energy = -0.676512469216E+03 energy without entropy= -0.676512469216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5554490E-03 (-0.6680194E-03) number of electron 559.9999943 magnetization augmentation part 35.1147264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9461 0.9461 free energy = -0.676513024665E+03 energy without entropy= -0.676513024665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3914074E-04 (-0.1732829E-04) number of electron 559.9999943 magnetization augmentation part 35.1146507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5157 1.0396 1.9917 free energy = -0.676512985524E+03 energy without entropy= -0.676512985524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5681955E-05 (-0.1020697E-04) number of electron 559.9999943 magnetization augmentation part 35.1147116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4048 2.3182 0.9482 0.9482 free energy = -0.676512979842E+03 energy without entropy= -0.676512979842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1626177E-07 (-0.1768093E-05) number of electron 559.9999943 magnetization augmentation part 35.1147116 magnetization free energy = -0.676512979826E+03 energy without entropy= -0.676512979826E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2739 2 -35.2739 3 -34.9004 4 -34.9004 5 -34.8141 6 -34.8141 7 -34.8141 8 -34.8141 9 -38.9056 10 -38.9437 11 -38.8423 12 -38.8423 13 -38.8324 14 -38.8324 15 -38.8324 16 -38.8324 17 -95.0226 18 -95.0226 19 -95.0226 20 -95.0226 21 -94.6874 22 -94.6874 23 -94.6874 24 -94.6874 25 -93.7592 26 -93.7592 27 -93.2171 28 -93.2171 29 -93.0929 30 -93.0929 31 -93.0929 32 -93.0929 33 -74.2749 34 -74.2749 35 -74.2749 36 -74.2749 37 -74.5429 38 -74.5429 39 -74.5429 40 -74.5429 41 -74.4937 42 -74.4937 43 -74.4937 44 -74.4937 45 -74.7042 46 -74.7042 47 -74.7042 48 -74.7042 49 -74.4015 50 -74.4015 51 -74.4015 52 -74.4015 53 -74.3587 54 -74.3587 55 -74.3587 56 -74.3587 57 -74.6112 58 -74.6112 59 -74.6112 60 -74.6112 61 -74.0226 62 -74.0226 63 -74.0226 64 -74.0226 65 -75.0221 66 -75.0221 67 -74.6841 68 -74.6841 69 -74.9372 70 -74.9372 71 -74.9372 72 -74.9372 73 -74.6954 74 -74.6954 75 -74.6954 76 -74.6954 77 -75.2600 78 -75.2600 79 -75.2600 80 -75.2600 81 -74.9389 82 -74.9389 83 -74.9389 84 -74.9389 85 -74.9265 86 -74.9265 87 -38.5304 88 -38.5304 89 -38.9479 90 -38.9479 91 -37.8246 92 -37.8246 93 -38.7654 94 -38.7654 95 -38.0698 96 -38.0699 97 -38.0698 98 -38.0699 99 -38.4039 100 -38.4040 101 -38.4039 102 -38.4040 103 -38.0993 104 -38.0993 105 -38.0993 106 -38.0993 107 -38.3118 108 -38.3118 109 -38.3118 110 -38.3118 111 -38.9450 112 -38.9450 113 -38.9450 114 -38.9450 115 -38.7694 116 -38.7694 117 -38.7694 118 -38.7694 119 -38.4312 120 -38.4312 121 -38.4312 122 -38.4312 123 -38.2389 124 -38.2389 125 -38.2389 126 -38.2389 127 -38.4206 128 -38.4206 129 -38.5647 130 -38.5647 E-fermi : -0.0496 XC(G=0): -8.6668 alpha+bet : -7.9159 Fermi energy: -0.0495941862 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9979 2.00000 2 -27.9979 2.00000 3 -27.6436 2.00000 4 -27.6435 2.00000 5 -27.5518 2.00000 6 -27.5517 2.00000 7 -27.5454 2.00000 8 -27.5453 2.00000 9 -23.4808 2.00000 10 -23.4713 2.00000 11 -23.4118 2.00000 12 -23.4085 2.00000 13 -23.1179 2.00000 14 -23.1123 2.00000 15 -23.0581 2.00000 16 -23.0533 2.00000 17 -20.0157 2.00000 18 -19.9836 2.00000 19 -19.9476 2.00000 20 -19.9099 2.00000 21 -19.7826 2.00000 22 -19.7602 2.00000 23 -19.7332 2.00000 24 -19.7312 2.00000 25 -19.6941 2.00000 26 -19.6676 2.00000 27 -19.6305 2.00000 28 -19.6279 2.00000 29 -19.5577 2.00000 30 -19.5497 2.00000 31 -19.5415 2.00000 32 -19.5370 2.00000 33 -19.5312 2.00000 34 -19.5012 2.00000 35 -19.4943 2.00000 36 -19.4844 2.00000 37 -19.3119 2.00000 38 -19.2816 2.00000 39 -19.2329 2.00000 40 -19.2329 2.00000 41 -19.2202 2.00000 42 -19.2117 2.00000 43 -19.1896 2.00000 44 -19.1867 2.00000 45 -19.1797 2.00000 46 -19.1783 2.00000 47 -19.1277 2.00000 48 -19.1120 2.00000 49 -19.0953 2.00000 50 -19.0623 2.00000 51 -18.9623 2.00000 52 -18.9255 2.00000 53 -18.9224 2.00000 54 -18.9161 2.00000 55 -18.8796 2.00000 56 -18.8630 2.00000 57 -18.8626 2.00000 58 -18.8595 2.00000 59 -18.8167 2.00000 60 -18.7970 2.00000 61 -18.7608 2.00000 62 -18.7375 2.00000 63 -13.4357 2.00000 64 -13.4342 2.00000 65 -12.8745 2.00000 66 -12.8689 2.00000 67 -12.8088 2.00000 68 -12.8057 2.00000 69 -12.7315 2.00000 70 -12.7291 2.00000 71 -11.5106 2.00000 72 -11.5104 2.00000 73 -11.5038 2.00000 74 -11.5015 2.00000 75 -11.4715 2.00000 76 -11.4715 2.00000 77 -11.1824 2.00000 78 -11.1772 2.00000 79 -11.1585 2.00000 80 -11.1526 2.00000 81 -11.1526 2.00000 82 -11.1476 2.00000 83 -11.1292 2.00000 84 -11.1261 2.00000 85 -11.1008 2.00000 86 -11.0973 2.00000 87 -11.0718 2.00000 88 -11.0677 2.00000 89 -11.0487 2.00000 90 -11.0442 2.00000 91 -11.0422 2.00000 92 -11.0420 2.00000 93 -11.0324 2.00000 94 -11.0303 2.00000 95 -9.4897 2.00000 96 -9.3128 2.00000 97 -9.2815 2.00000 98 -9.1057 2.00000 99 -9.0627 2.00000 100 -8.8218 2.00000 101 -8.8150 2.00000 102 -8.6674 2.00000 103 -8.0873 2.00000 104 -7.9302 2.00000 105 -7.8603 2.00000 106 -7.7069 2.00000 107 -7.6971 2.00000 108 -7.6744 2.00000 109 -7.6529 2.00000 110 -7.6179 2.00000 111 -7.5959 2.00000 112 -7.5256 2.00000 113 -7.4873 2.00000 114 -7.4586 2.00000 115 -7.4465 2.00000 116 -7.4370 2.00000 117 -7.4053 2.00000 118 -7.3447 2.00000 119 -7.3316 2.00000 120 -7.3026 2.00000 121 -7.2574 2.00000 122 -7.1846 2.00000 123 -7.1753 2.00000 124 -7.0668 2.00000 125 -7.0292 2.00000 126 -6.9701 2.00000 127 -6.9641 2.00000 128 -6.8600 2.00000 129 -6.7941 2.00000 130 -6.7439 2.00000 131 -6.6567 2.00000 132 -6.6536 2.00000 133 -6.6394 2.00000 134 -6.6012 2.00000 135 -6.5675 2.00000 136 -6.5275 2.00000 137 -6.3801 2.00000 138 -6.3768 2.00000 139 -6.3392 2.00000 140 -6.2438 2.00000 141 -6.2199 2.00000 142 -6.1999 2.00000 143 -6.0974 2.00000 144 -6.0874 2.00000 145 -5.9401 2.00000 146 -5.9400 2.00000 147 -5.7504 2.00000 148 -5.7078 2.00000 149 -5.3528 2.00000 150 -5.3143 2.00000 151 -5.1795 2.00000 152 -5.1581 2.00000 153 -4.9427 2.00000 154 -4.8607 2.00000 155 -4.8562 2.00000 156 -4.8530 2.00000 157 -4.7735 2.00000 158 -4.6863 2.00000 159 -4.6304 2.00000 160 -4.5896 2.00000 161 -4.5814 2.00000 162 -4.5284 2.00000 163 -4.4448 2.00000 164 -4.4281 2.00000 165 -4.3350 2.00000 166 -4.3009 2.00000 167 -4.1392 2.00000 168 -4.1257 2.00000 169 -3.8264 2.00000 170 -3.7509 2.00000 171 -3.7388 2.00000 172 -3.7100 2.00000 173 -3.6565 2.00000 174 -3.6164 2.00000 175 -3.5419 2.00000 176 -3.5025 2.00000 177 -3.4785 2.00000 178 -3.4548 2.00000 179 -3.4260 2.00000 180 -3.3649 2.00000 181 -3.2783 2.00000 182 -3.2699 2.00000 183 -3.2474 2.00000 184 -3.2338 2.00000 185 -3.2167 2.00000 186 -3.1899 2.00000 187 -3.1894 2.00000 188 -3.1485 2.00000 189 -3.1343 2.00000 190 -3.1042 2.00000 191 -3.0732 2.00000 192 -2.9992 2.00000 193 -2.9861 2.00000 194 -2.9794 2.00000 195 -2.9129 2.00000 196 -2.8675 2.00000 197 -2.8349 2.00000 198 -2.8318 2.00000 199 -2.8243 2.00000 200 -2.7605 2.00000 201 -2.7470 2.00000 202 -2.6957 2.00000 203 -2.5847 2.00000 204 -2.5710 2.00000 205 -2.5593 2.00000 206 -2.5295 2.00000 207 -2.5237 2.00000 208 -2.5043 2.00000 209 -2.4050 2.00000 210 -2.3838 2.00000 211 -2.3271 2.00000 212 -2.2939 2.00000 213 -2.2727 2.00000 214 -2.2459 2.00000 215 -2.2302 2.00000 216 -2.2246 2.00000 217 -2.1577 2.00000 218 -2.1281 2.00000 219 -2.0832 2.00000 220 -2.0141 2.00000 221 -1.9652 2.00000 222 -1.9546 2.00000 223 -1.9094 2.00000 224 -1.7756 2.00000 225 -1.7756 2.00000 226 -1.7535 2.00000 227 -1.7422 2.00000 228 -1.7043 2.00000 229 -1.5925 2.00000 230 -1.5808 2.00000 231 -1.5541 2.00000 232 -1.5428 2.00000 233 -1.5084 2.00000 234 -1.4956 2.00000 235 -1.4114 2.00000 236 -1.3889 2.00000 237 -1.3379 2.00000 238 -1.2811 2.00000 239 -1.2640 2.00000 240 -1.2371 2.00000 241 -1.2164 2.00000 242 -1.1985 2.00000 243 -1.1972 2.00000 244 -1.1934 2.00000 245 -1.1468 2.00000 246 -1.1010 2.00000 247 -1.0925 2.00000 248 -1.0675 2.00000 249 -1.0617 2.00000 250 -1.0497 2.00000 251 -1.0430 2.00000 252 -0.9784 2.00000 253 -0.9737 2.00000 254 -0.9589 2.00000 255 -0.9514 2.00000 256 -0.9226 2.00000 257 -0.9132 2.00000 258 -0.8865 2.00000 259 -0.8809 2.00000 260 -0.8692 2.00000 261 -0.8557 2.00000 262 -0.8544 2.00000 263 -0.8424 2.00000 264 -0.8259 2.00000 265 -0.8145 2.00000 266 -0.8130 2.00000 267 -0.7458 2.00000 268 -0.7359 2.00000 269 -0.7115 2.00000 270 -0.7111 2.00000 271 -0.6659 2.00000 272 -0.6523 2.00000 273 -0.6482 2.00000 274 -0.6449 2.00000 275 -0.5735 2.00000 276 -0.5564 2.00000 277 -0.5418 2.00000 278 -0.5401 2.00000 279 -0.3643 2.00000 280 -0.3498 2.00000 281 4.6540 0.00000 282 5.7850 0.00000 283 6.0030 0.00000 284 6.2879 0.00000 285 6.4049 0.00000 286 6.5925 0.00000 287 6.6314 0.00000 288 6.7271 0.00000 289 6.8769 0.00000 290 6.9325 0.00000 291 7.0761 0.00000 292 7.1412 0.00000 293 7.1458 0.00000 294 7.2182 0.00000 295 7.3153 0.00000 296 7.3228 0.00000 297 7.3757 0.00000 298 7.4167 0.00000 299 7.6121 0.00000 300 7.6621 0.00000 301 7.6689 0.00000 302 7.6972 0.00000 303 7.7694 0.00000 304 7.7811 0.00000 305 7.7820 0.00000 306 7.8118 0.00000 307 7.8325 0.00000 308 7.9090 0.00000 309 7.9337 0.00000 310 7.9940 0.00000 311 8.0086 0.00000 312 8.0312 0.00000 313 8.0392 0.00000 314 8.0883 0.00000 315 8.1359 0.00000 316 8.1498 0.00000 317 8.1567 0.00000 318 8.1724 0.00000 319 8.2161 0.00000 320 8.2663 0.00000 321 8.2771 0.00000 322 8.2776 0.00000 323 8.3324 0.00000 324 8.4239 0.00000 325 8.4277 0.00000 326 8.4306 0.00000 327 8.4775 0.00000 328 8.4892 0.00000 329 8.5254 0.00000 330 8.6061 0.00000 331 8.6626 0.00000 332 8.6773 0.00000 333 8.6842 0.00000 334 8.6905 0.00000 335 8.7388 0.00000 336 8.7650 0.00000 337 8.7987 0.00000 338 8.7998 0.00000 339 8.9200 0.00000 340 8.9272 0.00000 341 8.9359 0.00000 342 8.9622 0.00000 343 8.9882 0.00000 344 9.0047 0.00000 345 9.0422 0.00000 346 9.0436 0.00000 347 9.1218 0.00000 348 9.1594 0.00000 349 9.1778 0.00000 350 9.2024 0.00000 351 9.2444 0.00000 352 9.2589 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9979 2.00000 2 -27.9979 2.00000 3 -27.6436 2.00000 4 -27.6436 2.00000 5 -27.5518 2.00000 6 -27.5517 2.00000 7 -27.5454 2.00000 8 -27.5454 2.00000 9 -23.4801 2.00000 10 -23.4721 2.00000 11 -23.4126 2.00000 12 -23.4077 2.00000 13 -23.1184 2.00000 14 -23.1118 2.00000 15 -23.0576 2.00000 16 -23.0539 2.00000 17 -20.0155 2.00000 18 -19.9839 2.00000 19 -19.9471 2.00000 20 -19.9107 2.00000 21 -19.7802 2.00000 22 -19.7594 2.00000 23 -19.7348 2.00000 24 -19.7324 2.00000 25 -19.6943 2.00000 26 -19.6663 2.00000 27 -19.6308 2.00000 28 -19.6302 2.00000 29 -19.5562 2.00000 30 -19.5516 2.00000 31 -19.5456 2.00000 32 -19.5341 2.00000 33 -19.5284 2.00000 34 -19.5031 2.00000 35 -19.4889 2.00000 36 -19.4878 2.00000 37 -19.3091 2.00000 38 -19.2839 2.00000 39 -19.2372 2.00000 40 -19.2286 2.00000 41 -19.2223 2.00000 42 -19.2135 2.00000 43 -19.1911 2.00000 44 -19.1857 2.00000 45 -19.1789 2.00000 46 -19.1771 2.00000 47 -19.1217 2.00000 48 -19.1172 2.00000 49 -19.0888 2.00000 50 -19.0678 2.00000 51 -18.9619 2.00000 52 -18.9255 2.00000 53 -18.9231 2.00000 54 -18.9163 2.00000 55 -18.8802 2.00000 56 -18.8623 2.00000 57 -18.8617 2.00000 58 -18.8597 2.00000 59 -18.8167 2.00000 60 -18.7969 2.00000 61 -18.7609 2.00000 62 -18.7376 2.00000 63 -13.4349 2.00000 64 -13.4349 2.00000 65 -12.8721 2.00000 66 -12.8714 2.00000 67 -12.8076 2.00000 68 -12.8070 2.00000 69 -12.7303 2.00000 70 -12.7298 2.00000 71 -11.5108 2.00000 72 -11.5104 2.00000 73 -11.5031 2.00000 74 -11.5022 2.00000 75 -11.4716 2.00000 76 -11.4714 2.00000 77 -11.1802 2.00000 78 -11.1800 2.00000 79 -11.1585 2.00000 80 -11.1583 2.00000 81 -11.1462 2.00000 82 -11.1462 2.00000 83 -11.1291 2.00000 84 -11.1288 2.00000 85 -11.0987 2.00000 86 -11.0987 2.00000 87 -11.0697 2.00000 88 -11.0696 2.00000 89 -11.0470 2.00000 90 -11.0466 2.00000 91 -11.0423 2.00000 92 -11.0421 2.00000 93 -11.0312 2.00000 94 -11.0312 2.00000 95 -9.4809 2.00000 96 -9.3340 2.00000 97 -9.2683 2.00000 98 -9.1357 2.00000 99 -9.0085 2.00000 100 -8.8733 2.00000 101 -8.7875 2.00000 102 -8.6702 2.00000 103 -8.0742 2.00000 104 -7.9549 2.00000 105 -7.8623 2.00000 106 -7.6963 2.00000 107 -7.6936 2.00000 108 -7.6726 2.00000 109 -7.6443 2.00000 110 -7.6367 2.00000 111 -7.5655 2.00000 112 -7.5539 2.00000 113 -7.4877 2.00000 114 -7.4428 2.00000 115 -7.4328 2.00000 116 -7.4294 2.00000 117 -7.3856 2.00000 118 -7.3786 2.00000 119 -7.3212 2.00000 120 -7.3113 2.00000 121 -7.2460 2.00000 122 -7.1913 2.00000 123 -7.1566 2.00000 124 -7.0881 2.00000 125 -7.0185 2.00000 126 -6.9966 2.00000 127 -6.9716 2.00000 128 -6.9316 2.00000 129 -6.7478 2.00000 130 -6.7167 2.00000 131 -6.6844 2.00000 132 -6.6515 2.00000 133 -6.6135 2.00000 134 -6.5741 2.00000 135 -6.5652 2.00000 136 -6.5267 2.00000 137 -6.4276 2.00000 138 -6.3497 2.00000 139 -6.3468 2.00000 140 -6.2388 2.00000 141 -6.2298 2.00000 142 -6.2003 2.00000 143 -6.0922 2.00000 144 -6.0898 2.00000 145 -5.9480 2.00000 146 -5.9303 2.00000 147 -5.7410 2.00000 148 -5.7172 2.00000 149 -5.3419 2.00000 150 -5.3213 2.00000 151 -5.2023 2.00000 152 -5.1541 2.00000 153 -4.9124 2.00000 154 -4.8967 2.00000 155 -4.8485 2.00000 156 -4.7961 2.00000 157 -4.7660 2.00000 158 -4.7302 2.00000 159 -4.6082 2.00000 160 -4.5894 2.00000 161 -4.5723 2.00000 162 -4.5531 2.00000 163 -4.4397 2.00000 164 -4.4301 2.00000 165 -4.3284 2.00000 166 -4.3257 2.00000 167 -4.1479 2.00000 168 -4.1208 2.00000 169 -3.8370 2.00000 170 -3.7660 2.00000 171 -3.7184 2.00000 172 -3.7060 2.00000 173 -3.6472 2.00000 174 -3.6214 2.00000 175 -3.5626 2.00000 176 -3.5209 2.00000 177 -3.4685 2.00000 178 -3.4599 2.00000 179 -3.4160 2.00000 180 -3.3857 2.00000 181 -3.2745 2.00000 182 -3.2524 2.00000 183 -3.2370 2.00000 184 -3.2271 2.00000 185 -3.1978 2.00000 186 -3.1825 2.00000 187 -3.1738 2.00000 188 -3.1730 2.00000 189 -3.1370 2.00000 190 -3.1039 2.00000 191 -3.0759 2.00000 192 -2.9950 2.00000 193 -2.9882 2.00000 194 -2.9591 2.00000 195 -2.9290 2.00000 196 -2.8928 2.00000 197 -2.8759 2.00000 198 -2.8283 2.00000 199 -2.7992 2.00000 200 -2.7405 2.00000 201 -2.7193 2.00000 202 -2.7065 2.00000 203 -2.5762 2.00000 204 -2.5640 2.00000 205 -2.5502 2.00000 206 -2.5365 2.00000 207 -2.5253 2.00000 208 -2.5098 2.00000 209 -2.4162 2.00000 210 -2.3796 2.00000 211 -2.3125 2.00000 212 -2.3103 2.00000 213 -2.2617 2.00000 214 -2.2521 2.00000 215 -2.2182 2.00000 216 -2.2107 2.00000 217 -2.1658 2.00000 218 -2.1331 2.00000 219 -2.1194 2.00000 220 -1.9998 2.00000 221 -1.9752 2.00000 222 -1.9483 2.00000 223 -1.8985 2.00000 224 -1.7855 2.00000 225 -1.7822 2.00000 226 -1.7517 2.00000 227 -1.7312 2.00000 228 -1.7209 2.00000 229 -1.5880 2.00000 230 -1.5854 2.00000 231 -1.5407 2.00000 232 -1.5361 2.00000 233 -1.5185 2.00000 234 -1.4650 2.00000 235 -1.4116 2.00000 236 -1.4030 2.00000 237 -1.3381 2.00000 238 -1.2810 2.00000 239 -1.2772 2.00000 240 -1.2284 2.00000 241 -1.2251 2.00000 242 -1.2008 2.00000 243 -1.1899 2.00000 244 -1.1746 2.00000 245 -1.1404 2.00000 246 -1.1191 2.00000 247 -1.1009 2.00000 248 -1.0899 2.00000 249 -1.0568 2.00000 250 -1.0297 2.00000 251 -1.0229 2.00000 252 -1.0124 2.00000 253 -0.9848 2.00000 254 -0.9651 2.00000 255 -0.9371 2.00000 256 -0.9271 2.00000 257 -0.9248 2.00000 258 -0.8979 2.00000 259 -0.8927 2.00000 260 -0.8662 2.00000 261 -0.8630 2.00000 262 -0.8258 2.00000 263 -0.8234 2.00000 264 -0.8042 2.00000 265 -0.7957 2.00000 266 -0.7812 2.00000 267 -0.7732 2.00000 268 -0.7441 2.00000 269 -0.7233 2.00000 270 -0.7227 2.00000 271 -0.6841 2.00000 272 -0.6570 2.00000 273 -0.6554 2.00000 274 -0.6364 2.00000 275 -0.5775 2.00000 276 -0.5660 2.00000 277 -0.5617 2.00000 278 -0.4856 2.00000 279 -0.3730 2.00000 280 -0.3615 2.00000 281 5.0023 0.00000 282 5.1805 0.00000 283 6.1046 0.00000 284 6.1879 0.00000 285 6.4208 0.00000 286 6.6086 0.00000 287 6.6468 0.00000 288 6.7874 0.00000 289 6.9291 0.00000 290 7.0387 0.00000 291 7.1098 0.00000 292 7.1987 0.00000 293 7.2778 0.00000 294 7.2980 0.00000 295 7.3179 0.00000 296 7.3651 0.00000 297 7.3886 0.00000 298 7.4983 0.00000 299 7.5608 0.00000 300 7.5680 0.00000 301 7.6334 0.00000 302 7.6363 0.00000 303 7.7149 0.00000 304 7.7689 0.00000 305 7.7754 0.00000 306 7.8001 0.00000 307 7.8862 0.00000 308 7.9109 0.00000 309 7.9154 0.00000 310 7.9556 0.00000 311 7.9663 0.00000 312 8.0033 0.00000 313 8.0358 0.00000 314 8.0468 0.00000 315 8.0882 0.00000 316 8.0976 0.00000 317 8.1445 0.00000 318 8.1920 0.00000 319 8.2204 0.00000 320 8.2475 0.00000 321 8.3050 0.00000 322 8.3154 0.00000 323 8.3520 0.00000 324 8.4014 0.00000 325 8.4422 0.00000 326 8.4529 0.00000 327 8.4834 0.00000 328 8.4875 0.00000 329 8.5282 0.00000 330 8.5401 0.00000 331 8.5768 0.00000 332 8.6451 0.00000 333 8.6509 0.00000 334 8.7129 0.00000 335 8.7287 0.00000 336 8.7957 0.00000 337 8.8005 0.00000 338 8.8469 0.00000 339 8.8645 0.00000 340 8.9432 0.00000 341 8.9487 0.00000 342 8.9810 0.00000 343 8.9811 0.00000 344 9.0159 0.00000 345 9.0241 0.00000 346 9.0355 0.00000 347 9.1364 0.00000 348 9.1790 0.00000 349 9.1958 0.00000 350 9.2066 0.00000 351 9.2372 0.00000 352 9.2556 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9979 2.00000 2 -27.9979 2.00000 3 -27.6436 2.00000 4 -27.6435 2.00000 5 -27.5518 2.00000 6 -27.5517 2.00000 7 -27.5454 2.00000 8 -27.5453 2.00000 9 -23.4793 2.00000 10 -23.4729 2.00000 11 -23.4135 2.00000 12 -23.4069 2.00000 13 -23.1189 2.00000 14 -23.1113 2.00000 15 -23.0571 2.00000 16 -23.0545 2.00000 17 -20.0161 2.00000 18 -19.9832 2.00000 19 -19.9473 2.00000 20 -19.9104 2.00000 21 -19.7778 2.00000 22 -19.7597 2.00000 23 -19.7361 2.00000 24 -19.7336 2.00000 25 -19.6947 2.00000 26 -19.6649 2.00000 27 -19.6327 2.00000 28 -19.6307 2.00000 29 -19.5534 2.00000 30 -19.5527 2.00000 31 -19.5508 2.00000 32 -19.5316 2.00000 33 -19.5252 2.00000 34 -19.5054 2.00000 35 -19.4890 2.00000 36 -19.4868 2.00000 37 -19.3052 2.00000 38 -19.2861 2.00000 39 -19.2428 2.00000 40 -19.2259 2.00000 41 -19.2233 2.00000 42 -19.2148 2.00000 43 -19.1932 2.00000 44 -19.1807 2.00000 45 -19.1793 2.00000 46 -19.1786 2.00000 47 -19.1213 2.00000 48 -19.1133 2.00000 49 -19.0845 2.00000 50 -19.0745 2.00000 51 -18.9623 2.00000 52 -18.9246 2.00000 53 -18.9234 2.00000 54 -18.9173 2.00000 55 -18.8808 2.00000 56 -18.8612 2.00000 57 -18.8611 2.00000 58 -18.8604 2.00000 59 -18.8168 2.00000 60 -18.7969 2.00000 61 -18.7611 2.00000 62 -18.7377 2.00000 63 -13.4357 2.00000 64 -13.4342 2.00000 65 -12.8742 2.00000 66 -12.8694 2.00000 67 -12.8081 2.00000 68 -12.8061 2.00000 69 -12.7318 2.00000 70 -12.7284 2.00000 71 -11.5112 2.00000 72 -11.5102 2.00000 73 -11.5029 2.00000 74 -11.5024 2.00000 75 -11.4716 2.00000 76 -11.4713 2.00000 77 -11.1822 2.00000 78 -11.1775 2.00000 79 -11.1581 2.00000 80 -11.1536 2.00000 81 -11.1533 2.00000 82 -11.1470 2.00000 83 -11.1301 2.00000 84 -11.1255 2.00000 85 -11.1004 2.00000 86 -11.0983 2.00000 87 -11.0720 2.00000 88 -11.0673 2.00000 89 -11.0492 2.00000 90 -11.0436 2.00000 91 -11.0430 2.00000 92 -11.0415 2.00000 93 -11.0324 2.00000 94 -11.0304 2.00000 95 -9.4893 2.00000 96 -9.3070 2.00000 97 -9.2724 2.00000 98 -9.1217 2.00000 99 -9.0349 2.00000 100 -8.8602 2.00000 101 -8.8503 2.00000 102 -8.6159 2.00000 103 -8.0789 2.00000 104 -7.9440 2.00000 105 -7.8676 2.00000 106 -7.7257 2.00000 107 -7.6922 2.00000 108 -7.6696 2.00000 109 -7.6445 2.00000 110 -7.6178 2.00000 111 -7.6175 2.00000 112 -7.4966 2.00000 113 -7.4626 2.00000 114 -7.4560 2.00000 115 -7.4412 2.00000 116 -7.4279 2.00000 117 -7.3942 2.00000 118 -7.3554 2.00000 119 -7.3177 2.00000 120 -7.2994 2.00000 121 -7.2442 2.00000 122 -7.2221 2.00000 123 -7.1968 2.00000 124 -7.0892 2.00000 125 -7.0219 2.00000 126 -6.9724 2.00000 127 -6.9573 2.00000 128 -6.8917 2.00000 129 -6.8237 2.00000 130 -6.7510 2.00000 131 -6.6432 2.00000 132 -6.6322 2.00000 133 -6.6183 2.00000 134 -6.5688 2.00000 135 -6.5408 2.00000 136 -6.5404 2.00000 137 -6.4238 2.00000 138 -6.3715 2.00000 139 -6.3468 2.00000 140 -6.2347 2.00000 141 -6.2278 2.00000 142 -6.1937 2.00000 143 -6.1015 2.00000 144 -6.0838 2.00000 145 -5.9582 2.00000 146 -5.9179 2.00000 147 -5.7318 2.00000 148 -5.7268 2.00000 149 -5.3705 2.00000 150 -5.2730 2.00000 151 -5.2257 2.00000 152 -5.1506 2.00000 153 -4.9401 2.00000 154 -4.8953 2.00000 155 -4.8097 2.00000 156 -4.7899 2.00000 157 -4.7853 2.00000 158 -4.6844 2.00000 159 -4.6596 2.00000 160 -4.5767 2.00000 161 -4.5580 2.00000 162 -4.5492 2.00000 163 -4.5090 2.00000 164 -4.3715 2.00000 165 -4.3427 2.00000 166 -4.3322 2.00000 167 -4.1528 2.00000 168 -4.1157 2.00000 169 -3.8522 2.00000 170 -3.7416 2.00000 171 -3.7391 2.00000 172 -3.6992 2.00000 173 -3.6480 2.00000 174 -3.6413 2.00000 175 -3.5231 2.00000 176 -3.5122 2.00000 177 -3.4997 2.00000 178 -3.4297 2.00000 179 -3.4129 2.00000 180 -3.4078 2.00000 181 -3.2954 2.00000 182 -3.2731 2.00000 183 -3.2377 2.00000 184 -3.2216 2.00000 185 -3.2017 2.00000 186 -3.1777 2.00000 187 -3.1709 2.00000 188 -3.1609 2.00000 189 -3.1089 2.00000 190 -3.1020 2.00000 191 -3.0838 2.00000 192 -3.0198 2.00000 193 -3.0047 2.00000 194 -2.9446 2.00000 195 -2.9147 2.00000 196 -2.8859 2.00000 197 -2.8614 2.00000 198 -2.8154 2.00000 199 -2.7932 2.00000 200 -2.7386 2.00000 201 -2.7333 2.00000 202 -2.6873 2.00000 203 -2.5848 2.00000 204 -2.5734 2.00000 205 -2.5576 2.00000 206 -2.5429 2.00000 207 -2.5257 2.00000 208 -2.4925 2.00000 209 -2.4280 2.00000 210 -2.3779 2.00000 211 -2.3317 2.00000 212 -2.2743 2.00000 213 -2.2720 2.00000 214 -2.2618 2.00000 215 -2.2075 2.00000 216 -2.2041 2.00000 217 -2.1997 2.00000 218 -2.1115 2.00000 219 -2.0744 2.00000 220 -2.0278 2.00000 221 -1.9606 2.00000 222 -1.9579 2.00000 223 -1.9122 2.00000 224 -1.7970 2.00000 225 -1.7729 2.00000 226 -1.7701 2.00000 227 -1.7508 2.00000 228 -1.7069 2.00000 229 -1.5940 2.00000 230 -1.5701 2.00000 231 -1.5448 2.00000 232 -1.5242 2.00000 233 -1.5241 2.00000 234 -1.4591 2.00000 235 -1.4094 2.00000 236 -1.3978 2.00000 237 -1.3513 2.00000 238 -1.2782 2.00000 239 -1.2683 2.00000 240 -1.2601 2.00000 241 -1.2370 2.00000 242 -1.2023 2.00000 243 -1.1819 2.00000 244 -1.1789 2.00000 245 -1.1406 2.00000 246 -1.1215 2.00000 247 -1.0797 2.00000 248 -1.0741 2.00000 249 -1.0655 2.00000 250 -1.0439 2.00000 251 -1.0201 2.00000 252 -1.0055 2.00000 253 -0.9643 2.00000 254 -0.9591 2.00000 255 -0.9561 2.00000 256 -0.9138 2.00000 257 -0.9113 2.00000 258 -0.8956 2.00000 259 -0.8928 2.00000 260 -0.8885 2.00000 261 -0.8779 2.00000 262 -0.8413 2.00000 263 -0.8376 2.00000 264 -0.8097 2.00000 265 -0.7910 2.00000 266 -0.7749 2.00000 267 -0.7738 2.00000 268 -0.7188 2.00000 269 -0.7170 2.00000 270 -0.7016 2.00000 271 -0.6853 2.00000 272 -0.6794 2.00000 273 -0.6561 2.00000 274 -0.6367 2.00000 275 -0.5880 2.00000 276 -0.5652 2.00000 277 -0.5618 2.00000 278 -0.4928 2.00000 279 -0.3694 2.00000 280 -0.3531 2.00000 281 5.1837 0.00000 282 5.3981 0.00000 283 5.4489 0.00000 284 5.9805 0.00000 285 6.5495 0.00000 286 6.6584 0.00000 287 6.8789 0.00000 288 6.9456 0.00000 289 6.9590 0.00000 290 7.1030 0.00000 291 7.1177 0.00000 292 7.1433 0.00000 293 7.2758 0.00000 294 7.3492 0.00000 295 7.3782 0.00000 296 7.3788 0.00000 297 7.4043 0.00000 298 7.4496 0.00000 299 7.4529 0.00000 300 7.5439 0.00000 301 7.5745 0.00000 302 7.7415 0.00000 303 7.7433 0.00000 304 7.7602 0.00000 305 7.7966 0.00000 306 7.8403 0.00000 307 7.8404 0.00000 308 7.9099 0.00000 309 7.9191 0.00000 310 7.9417 0.00000 311 7.9691 0.00000 312 7.9835 0.00000 313 8.0379 0.00000 314 8.0509 0.00000 315 8.0703 0.00000 316 8.0902 0.00000 317 8.1395 0.00000 318 8.1413 0.00000 319 8.1801 0.00000 320 8.2428 0.00000 321 8.2512 0.00000 322 8.2583 0.00000 323 8.4072 0.00000 324 8.4082 0.00000 325 8.4342 0.00000 326 8.4520 0.00000 327 8.4874 0.00000 328 8.5008 0.00000 329 8.5687 0.00000 330 8.5790 0.00000 331 8.6230 0.00000 332 8.6951 0.00000 333 8.6982 0.00000 334 8.7437 0.00000 335 8.7447 0.00000 336 8.7770 0.00000 337 8.7871 0.00000 338 8.8061 0.00000 339 8.8215 0.00000 340 8.8432 0.00000 341 8.9009 0.00000 342 8.9025 0.00000 343 8.9244 0.00000 344 9.0288 0.00000 345 9.0536 0.00000 346 9.0582 0.00000 347 9.0622 0.00000 348 9.0998 0.00000 349 9.1330 0.00000 350 9.2070 0.00000 351 9.2361 0.00000 352 9.2423 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9979 2.00000 2 -27.9979 2.00000 3 -27.6436 2.00000 4 -27.6435 2.00000 5 -27.5517 2.00000 6 -27.5517 2.00000 7 -27.5454 2.00000 8 -27.5453 2.00000 9 -23.4805 2.00000 10 -23.4710 2.00000 11 -23.4116 2.00000 12 -23.4084 2.00000 13 -23.1181 2.00000 14 -23.1127 2.00000 15 -23.0582 2.00000 16 -23.0535 2.00000 17 -20.0233 2.00000 18 -19.9930 2.00000 19 -19.9407 2.00000 20 -19.9005 2.00000 21 -19.7765 2.00000 22 -19.7678 2.00000 23 -19.7304 2.00000 24 -19.7290 2.00000 25 -19.6873 2.00000 26 -19.6730 2.00000 27 -19.6304 2.00000 28 -19.6271 2.00000 29 -19.5593 2.00000 30 -19.5525 2.00000 31 -19.5490 2.00000 32 -19.5477 2.00000 33 -19.5267 2.00000 34 -19.4932 2.00000 35 -19.4863 2.00000 36 -19.4822 2.00000 37 -19.3081 2.00000 38 -19.2806 2.00000 39 -19.2328 2.00000 40 -19.2327 2.00000 41 -19.2195 2.00000 42 -19.2118 2.00000 43 -19.1915 2.00000 44 -19.1890 2.00000 45 -19.1788 2.00000 46 -19.1664 2.00000 47 -19.1227 2.00000 48 -19.1130 2.00000 49 -19.1036 2.00000 50 -19.0672 2.00000 51 -18.9614 2.00000 52 -18.9279 2.00000 53 -18.9237 2.00000 54 -18.9187 2.00000 55 -18.8797 2.00000 56 -18.8633 2.00000 57 -18.8629 2.00000 58 -18.8629 2.00000 59 -18.8160 2.00000 60 -18.7961 2.00000 61 -18.7607 2.00000 62 -18.7375 2.00000 63 -13.4380 2.00000 64 -13.4375 2.00000 65 -12.8765 2.00000 66 -12.8713 2.00000 67 -12.7989 2.00000 68 -12.7979 2.00000 69 -12.7320 2.00000 70 -12.7278 2.00000 71 -11.5116 2.00000 72 -11.5110 2.00000 73 -11.5039 2.00000 74 -11.5020 2.00000 75 -11.4748 2.00000 76 -11.4742 2.00000 77 -11.1828 2.00000 78 -11.1778 2.00000 79 -11.1589 2.00000 80 -11.1529 2.00000 81 -11.1524 2.00000 82 -11.1474 2.00000 83 -11.1307 2.00000 84 -11.1268 2.00000 85 -11.1007 2.00000 86 -11.0972 2.00000 87 -11.0720 2.00000 88 -11.0674 2.00000 89 -11.0478 2.00000 90 -11.0445 2.00000 91 -11.0437 2.00000 92 -11.0421 2.00000 93 -11.0327 2.00000 94 -11.0300 2.00000 95 -9.4517 2.00000 96 -9.2600 2.00000 97 -9.2398 2.00000 98 -9.0915 2.00000 99 -9.0566 2.00000 100 -8.8889 2.00000 101 -8.8849 2.00000 102 -8.7258 2.00000 103 -8.0493 2.00000 104 -7.9771 2.00000 105 -7.9207 2.00000 106 -7.7032 2.00000 107 -7.6983 2.00000 108 -7.6813 2.00000 109 -7.6511 2.00000 110 -7.6138 2.00000 111 -7.5972 2.00000 112 -7.5130 2.00000 113 -7.4996 2.00000 114 -7.4567 2.00000 115 -7.4435 2.00000 116 -7.4210 2.00000 117 -7.3986 2.00000 118 -7.3405 2.00000 119 -7.3105 2.00000 120 -7.2906 2.00000 121 -7.2871 2.00000 122 -7.1906 2.00000 123 -7.1481 2.00000 124 -7.0873 2.00000 125 -7.0383 2.00000 126 -6.9351 2.00000 127 -6.9144 2.00000 128 -6.9013 2.00000 129 -6.7494 2.00000 130 -6.7336 2.00000 131 -6.6831 2.00000 132 -6.6540 2.00000 133 -6.5933 2.00000 134 -6.5919 2.00000 135 -6.5591 2.00000 136 -6.5153 2.00000 137 -6.4049 2.00000 138 -6.3441 2.00000 139 -6.2859 2.00000 140 -6.2793 2.00000 141 -6.2687 2.00000 142 -6.1631 2.00000 143 -6.1349 2.00000 144 -6.1331 2.00000 145 -5.9485 2.00000 146 -5.9296 2.00000 147 -5.7464 2.00000 148 -5.7045 2.00000 149 -5.3598 2.00000 150 -5.2858 2.00000 151 -5.1597 2.00000 152 -5.1355 2.00000 153 -4.9772 2.00000 154 -4.8800 2.00000 155 -4.8347 2.00000 156 -4.8182 2.00000 157 -4.7947 2.00000 158 -4.6689 2.00000 159 -4.6520 2.00000 160 -4.6100 2.00000 161 -4.5818 2.00000 162 -4.5618 2.00000 163 -4.4676 2.00000 164 -4.3663 2.00000 165 -4.3119 2.00000 166 -4.2742 2.00000 167 -4.2291 2.00000 168 -4.2018 2.00000 169 -3.8163 2.00000 170 -3.8076 2.00000 171 -3.7759 2.00000 172 -3.6664 2.00000 173 -3.6109 2.00000 174 -3.5816 2.00000 175 -3.5112 2.00000 176 -3.4660 2.00000 177 -3.4074 2.00000 178 -3.3657 2.00000 179 -3.3595 2.00000 180 -3.3125 2.00000 181 -3.3012 2.00000 182 -3.2712 2.00000 183 -3.2130 2.00000 184 -3.2046 2.00000 185 -3.1962 2.00000 186 -3.1936 2.00000 187 -3.1530 2.00000 188 -3.1520 2.00000 189 -3.1292 2.00000 190 -3.1193 2.00000 191 -3.0764 2.00000 192 -3.0508 2.00000 193 -3.0467 2.00000 194 -2.9767 2.00000 195 -2.9471 2.00000 196 -2.9236 2.00000 197 -2.8960 2.00000 198 -2.8730 2.00000 199 -2.8120 2.00000 200 -2.7749 2.00000 201 -2.7485 2.00000 202 -2.6704 2.00000 203 -2.6299 2.00000 204 -2.6131 2.00000 205 -2.6110 2.00000 206 -2.6011 2.00000 207 -2.5354 2.00000 208 -2.5225 2.00000 209 -2.4005 2.00000 210 -2.3873 2.00000 211 -2.3293 2.00000 212 -2.3141 2.00000 213 -2.2458 2.00000 214 -2.2421 2.00000 215 -2.2053 2.00000 216 -2.1888 2.00000 217 -2.1495 2.00000 218 -2.0338 2.00000 219 -2.0150 2.00000 220 -2.0075 2.00000 221 -1.9634 2.00000 222 -1.9489 2.00000 223 -1.8687 2.00000 224 -1.7866 2.00000 225 -1.7599 2.00000 226 -1.7562 2.00000 227 -1.7496 2.00000 228 -1.7433 2.00000 229 -1.5643 2.00000 230 -1.5601 2.00000 231 -1.5416 2.00000 232 -1.5398 2.00000 233 -1.5174 2.00000 234 -1.4839 2.00000 235 -1.4337 2.00000 236 -1.4111 2.00000 237 -1.3394 2.00000 238 -1.3073 2.00000 239 -1.2748 2.00000 240 -1.2366 2.00000 241 -1.2080 2.00000 242 -1.1971 2.00000 243 -1.1835 2.00000 244 -1.1792 2.00000 245 -1.1497 2.00000 246 -1.1165 2.00000 247 -1.0880 2.00000 248 -1.0706 2.00000 249 -1.0510 2.00000 250 -1.0378 2.00000 251 -1.0057 2.00000 252 -0.9969 2.00000 253 -0.9724 2.00000 254 -0.9497 2.00000 255 -0.9434 2.00000 256 -0.9316 2.00000 257 -0.9141 2.00000 258 -0.9127 2.00000 259 -0.9003 2.00000 260 -0.8959 2.00000 261 -0.8668 2.00000 262 -0.8626 2.00000 263 -0.8489 2.00000 264 -0.8315 2.00000 265 -0.8117 2.00000 266 -0.7960 2.00000 267 -0.7543 2.00000 268 -0.7528 2.00000 269 -0.7388 2.00000 270 -0.7245 2.00000 271 -0.7241 2.00000 272 -0.6620 2.00000 273 -0.6529 2.00000 274 -0.6470 2.00000 275 -0.5752 2.00000 276 -0.5673 2.00000 277 -0.5544 2.00000 278 -0.5340 2.00000 279 -0.3677 2.00000 280 -0.3420 2.00000 281 5.2209 0.00000 282 5.4664 0.00000 283 6.2242 0.00000 284 6.2308 0.00000 285 6.3507 0.00000 286 6.4415 0.00000 287 6.5687 0.00000 288 6.7745 0.00000 289 6.8011 0.00000 290 6.8803 0.00000 291 7.0271 0.00000 292 7.0685 0.00000 293 7.1223 0.00000 294 7.1434 0.00000 295 7.2731 0.00000 296 7.3209 0.00000 297 7.3299 0.00000 298 7.3535 0.00000 299 7.3768 0.00000 300 7.6120 0.00000 301 7.6206 0.00000 302 7.6305 0.00000 303 7.7304 0.00000 304 7.7675 0.00000 305 7.7814 0.00000 306 7.8282 0.00000 307 7.8750 0.00000 308 7.9323 0.00000 309 7.9575 0.00000 310 8.0444 0.00000 311 8.0468 0.00000 312 8.0594 0.00000 313 8.0774 0.00000 314 8.0856 0.00000 315 8.1200 0.00000 316 8.1789 0.00000 317 8.2242 0.00000 318 8.2436 0.00000 319 8.2440 0.00000 320 8.2862 0.00000 321 8.3363 0.00000 322 8.3885 0.00000 323 8.3958 0.00000 324 8.4065 0.00000 325 8.4919 0.00000 326 8.5209 0.00000 327 8.5404 0.00000 328 8.5514 0.00000 329 8.5516 0.00000 330 8.5819 0.00000 331 8.5934 0.00000 332 8.7494 0.00000 333 8.7569 0.00000 334 8.7690 0.00000 335 8.7883 0.00000 336 8.7895 0.00000 337 8.8240 0.00000 338 8.8769 0.00000 339 8.8830 0.00000 340 8.9053 0.00000 341 8.9139 0.00000 342 8.9310 0.00000 343 8.9844 0.00000 344 8.9961 0.00000 345 9.0844 0.00000 346 9.0901 0.00000 347 9.0989 0.00000 348 9.1212 0.00000 349 9.1301 0.00000 350 9.1310 0.00000 351 9.2353 0.00000 352 9.2769 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9979 2.00000 2 -27.9979 2.00000 3 -27.6436 2.00000 4 -27.6436 2.00000 5 -27.5517 2.00000 6 -27.5517 2.00000 7 -27.5454 2.00000 8 -27.5454 2.00000 9 -23.4798 2.00000 10 -23.4719 2.00000 11 -23.4125 2.00000 12 -23.4075 2.00000 13 -23.1187 2.00000 14 -23.1121 2.00000 15 -23.0577 2.00000 16 -23.0540 2.00000 17 -20.0232 2.00000 18 -19.9933 2.00000 19 -19.9407 2.00000 20 -19.9010 2.00000 21 -19.7742 2.00000 22 -19.7668 2.00000 23 -19.7323 2.00000 24 -19.7312 2.00000 25 -19.6858 2.00000 26 -19.6735 2.00000 27 -19.6304 2.00000 28 -19.6289 2.00000 29 -19.5600 2.00000 30 -19.5543 2.00000 31 -19.5487 2.00000 32 -19.5459 2.00000 33 -19.5256 2.00000 34 -19.4937 2.00000 35 -19.4899 2.00000 36 -19.4787 2.00000 37 -19.3046 2.00000 38 -19.2835 2.00000 39 -19.2372 2.00000 40 -19.2283 2.00000 41 -19.2211 2.00000 42 -19.2132 2.00000 43 -19.1923 2.00000 44 -19.1880 2.00000 45 -19.1781 2.00000 46 -19.1686 2.00000 47 -19.1171 2.00000 48 -19.1171 2.00000 49 -19.0962 2.00000 50 -19.0727 2.00000 51 -18.9628 2.00000 52 -18.9281 2.00000 53 -18.9228 2.00000 54 -18.9190 2.00000 55 -18.8803 2.00000 56 -18.8640 2.00000 57 -18.8629 2.00000 58 -18.8613 2.00000 59 -18.8162 2.00000 60 -18.7962 2.00000 61 -18.7608 2.00000 62 -18.7377 2.00000 63 -13.4379 2.00000 64 -13.4376 2.00000 65 -12.8741 2.00000 66 -12.8738 2.00000 67 -12.7987 2.00000 68 -12.7980 2.00000 69 -12.7298 2.00000 70 -12.7296 2.00000 71 -11.5116 2.00000 72 -11.5113 2.00000 73 -11.5033 2.00000 74 -11.5025 2.00000 75 -11.4746 2.00000 76 -11.4743 2.00000 77 -11.1807 2.00000 78 -11.1806 2.00000 79 -11.1586 2.00000 80 -11.1582 2.00000 81 -11.1463 2.00000 82 -11.1463 2.00000 83 -11.1303 2.00000 84 -11.1300 2.00000 85 -11.0986 2.00000 86 -11.0986 2.00000 87 -11.0697 2.00000 88 -11.0696 2.00000 89 -11.0463 2.00000 90 -11.0461 2.00000 91 -11.0432 2.00000 92 -11.0430 2.00000 93 -11.0313 2.00000 94 -11.0311 2.00000 95 -9.4518 2.00000 96 -9.2593 2.00000 97 -9.2381 2.00000 98 -9.0853 2.00000 99 -9.0581 2.00000 100 -8.8994 2.00000 101 -8.8853 2.00000 102 -8.7218 2.00000 103 -8.0474 2.00000 104 -7.9799 2.00000 105 -7.9187 2.00000 106 -7.7091 2.00000 107 -7.7089 2.00000 108 -7.6624 2.00000 109 -7.6492 2.00000 110 -7.6113 2.00000 111 -7.5765 2.00000 112 -7.5701 2.00000 113 -7.5183 2.00000 114 -7.4414 2.00000 115 -7.4215 2.00000 116 -7.3959 2.00000 117 -7.3828 2.00000 118 -7.3668 2.00000 119 -7.3041 2.00000 120 -7.2861 2.00000 121 -7.2787 2.00000 122 -7.1949 2.00000 123 -7.1612 2.00000 124 -7.0841 2.00000 125 -7.0583 2.00000 126 -6.9264 2.00000 127 -6.9034 2.00000 128 -6.8934 2.00000 129 -6.7722 2.00000 130 -6.7328 2.00000 131 -6.6892 2.00000 132 -6.6802 2.00000 133 -6.5910 2.00000 134 -6.5599 2.00000 135 -6.5508 2.00000 136 -6.5423 2.00000 137 -6.3873 2.00000 138 -6.3083 2.00000 139 -6.3047 2.00000 140 -6.2915 2.00000 141 -6.2650 2.00000 142 -6.1558 2.00000 143 -6.1507 2.00000 144 -6.1329 2.00000 145 -5.9436 2.00000 146 -5.9328 2.00000 147 -5.7342 2.00000 148 -5.7178 2.00000 149 -5.3350 2.00000 150 -5.2956 2.00000 151 -5.1642 2.00000 152 -5.1576 2.00000 153 -4.9318 2.00000 154 -4.9314 2.00000 155 -4.8277 2.00000 156 -4.7973 2.00000 157 -4.7611 2.00000 158 -4.7318 2.00000 159 -4.6176 2.00000 160 -4.5975 2.00000 161 -4.5963 2.00000 162 -4.5693 2.00000 163 -4.4295 2.00000 164 -4.4192 2.00000 165 -4.3105 2.00000 166 -4.2810 2.00000 167 -4.2345 2.00000 168 -4.1961 2.00000 169 -3.8215 2.00000 170 -3.8119 2.00000 171 -3.7688 2.00000 172 -3.6538 2.00000 173 -3.6013 2.00000 174 -3.5979 2.00000 175 -3.5215 2.00000 176 -3.4514 2.00000 177 -3.3889 2.00000 178 -3.3570 2.00000 179 -3.3536 2.00000 180 -3.3416 2.00000 181 -3.3193 2.00000 182 -3.2552 2.00000 183 -3.2317 2.00000 184 -3.2173 2.00000 185 -3.1970 2.00000 186 -3.1794 2.00000 187 -3.1672 2.00000 188 -3.1352 2.00000 189 -3.1189 2.00000 190 -3.1057 2.00000 191 -3.0750 2.00000 192 -3.0609 2.00000 193 -3.0420 2.00000 194 -2.9604 2.00000 195 -2.9415 2.00000 196 -2.9209 2.00000 197 -2.8817 2.00000 198 -2.8663 2.00000 199 -2.7865 2.00000 200 -2.7815 2.00000 201 -2.7467 2.00000 202 -2.7399 2.00000 203 -2.6332 2.00000 204 -2.6293 2.00000 205 -2.6064 2.00000 206 -2.5828 2.00000 207 -2.5375 2.00000 208 -2.5281 2.00000 209 -2.3932 2.00000 210 -2.3610 2.00000 211 -2.3280 2.00000 212 -2.3099 2.00000 213 -2.2589 2.00000 214 -2.2509 2.00000 215 -2.1896 2.00000 216 -2.1817 2.00000 217 -2.1662 2.00000 218 -2.0496 2.00000 219 -2.0432 2.00000 220 -1.9737 2.00000 221 -1.9566 2.00000 222 -1.9558 2.00000 223 -1.8755 2.00000 224 -1.7780 2.00000 225 -1.7746 2.00000 226 -1.7656 2.00000 227 -1.7568 2.00000 228 -1.7434 2.00000 229 -1.5690 2.00000 230 -1.5529 2.00000 231 -1.5465 2.00000 232 -1.5361 2.00000 233 -1.4930 2.00000 234 -1.4791 2.00000 235 -1.4382 2.00000 236 -1.4033 2.00000 237 -1.3428 2.00000 238 -1.3185 2.00000 239 -1.2726 2.00000 240 -1.2322 2.00000 241 -1.2113 2.00000 242 -1.1956 2.00000 243 -1.1871 2.00000 244 -1.1786 2.00000 245 -1.1333 2.00000 246 -1.1308 2.00000 247 -1.1005 2.00000 248 -1.0568 2.00000 249 -1.0566 2.00000 250 -1.0282 2.00000 251 -1.0053 2.00000 252 -0.9935 2.00000 253 -0.9886 2.00000 254 -0.9855 2.00000 255 -0.9487 2.00000 256 -0.9369 2.00000 257 -0.9101 2.00000 258 -0.8975 2.00000 259 -0.8960 2.00000 260 -0.8809 2.00000 261 -0.8594 2.00000 262 -0.8436 2.00000 263 -0.8247 2.00000 264 -0.8186 2.00000 265 -0.8043 2.00000 266 -0.7937 2.00000 267 -0.7901 2.00000 268 -0.7643 2.00000 269 -0.7274 2.00000 270 -0.7269 2.00000 271 -0.7150 2.00000 272 -0.6809 2.00000 273 -0.6562 2.00000 274 -0.6496 2.00000 275 -0.5998 2.00000 276 -0.5789 2.00000 277 -0.5648 2.00000 278 -0.4815 2.00000 279 -0.3688 2.00000 280 -0.3595 2.00000 281 5.3892 0.00000 282 5.6982 0.00000 283 5.8009 0.00000 284 5.8769 0.00000 285 6.4088 0.00000 286 6.4760 0.00000 287 6.6179 0.00000 288 6.7499 0.00000 289 6.7591 0.00000 290 6.9039 0.00000 291 7.0945 0.00000 292 7.1039 0.00000 293 7.1684 0.00000 294 7.2728 0.00000 295 7.2973 0.00000 296 7.3701 0.00000 297 7.3722 0.00000 298 7.4665 0.00000 299 7.5155 0.00000 300 7.5226 0.00000 301 7.5907 0.00000 302 7.6508 0.00000 303 7.6545 0.00000 304 7.7948 0.00000 305 7.8327 0.00000 306 7.8355 0.00000 307 7.8908 0.00000 308 7.9142 0.00000 309 7.9218 0.00000 310 7.9558 0.00000 311 8.0353 0.00000 312 8.0368 0.00000 313 8.0621 0.00000 314 8.1134 0.00000 315 8.1245 0.00000 316 8.1640 0.00000 317 8.2008 0.00000 318 8.2066 0.00000 319 8.2557 0.00000 320 8.2589 0.00000 321 8.3693 0.00000 322 8.3747 0.00000 323 8.4055 0.00000 324 8.4205 0.00000 325 8.4677 0.00000 326 8.4704 0.00000 327 8.5124 0.00000 328 8.5229 0.00000 329 8.5455 0.00000 330 8.5757 0.00000 331 8.6340 0.00000 332 8.6427 0.00000 333 8.6792 0.00000 334 8.7090 0.00000 335 8.7647 0.00000 336 8.7984 0.00000 337 8.8136 0.00000 338 8.8150 0.00000 339 8.8489 0.00000 340 8.9255 0.00000 341 8.9434 0.00000 342 8.9921 0.00000 343 9.0454 0.00000 344 9.0468 0.00000 345 9.0907 0.00000 346 9.1048 0.00000 347 9.1508 0.00000 348 9.1626 0.00000 349 9.1667 0.00000 350 9.1866 0.00000 351 9.1964 0.00000 352 9.2743 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9979 2.00000 2 -27.9979 2.00000 3 -27.6436 2.00000 4 -27.6435 2.00000 5 -27.5517 2.00000 6 -27.5517 2.00000 7 -27.5454 2.00000 8 -27.5453 2.00000 9 -23.4790 2.00000 10 -23.4726 2.00000 11 -23.4134 2.00000 12 -23.4067 2.00000 13 -23.1193 2.00000 14 -23.1116 2.00000 15 -23.0572 2.00000 16 -23.0546 2.00000 17 -20.0238 2.00000 18 -19.9926 2.00000 19 -19.9410 2.00000 20 -19.9004 2.00000 21 -19.7718 2.00000 22 -19.7675 2.00000 23 -19.7357 2.00000 24 -19.7314 2.00000 25 -19.6831 2.00000 26 -19.6739 2.00000 27 -19.6310 2.00000 28 -19.6297 2.00000 29 -19.5592 2.00000 30 -19.5552 2.00000 31 -19.5531 2.00000 32 -19.5408 2.00000 33 -19.5254 2.00000 34 -19.4971 2.00000 35 -19.4899 2.00000 36 -19.4762 2.00000 37 -19.3006 2.00000 38 -19.2857 2.00000 39 -19.2427 2.00000 40 -19.2235 2.00000 41 -19.2232 2.00000 42 -19.2142 2.00000 43 -19.1946 2.00000 44 -19.1832 2.00000 45 -19.1784 2.00000 46 -19.1718 2.00000 47 -19.1199 2.00000 48 -19.1082 2.00000 49 -19.0935 2.00000 50 -19.0780 2.00000 51 -18.9620 2.00000 52 -18.9280 2.00000 53 -18.9240 2.00000 54 -18.9195 2.00000 55 -18.8810 2.00000 56 -18.8645 2.00000 57 -18.8612 2.00000 58 -18.8612 2.00000 59 -18.8160 2.00000 60 -18.7963 2.00000 61 -18.7609 2.00000 62 -18.7378 2.00000 63 -13.4384 2.00000 64 -13.4372 2.00000 65 -12.8761 2.00000 66 -12.8717 2.00000 67 -12.7996 2.00000 68 -12.7969 2.00000 69 -12.7320 2.00000 70 -12.7275 2.00000 71 -11.5116 2.00000 72 -11.5114 2.00000 73 -11.5047 2.00000 74 -11.5012 2.00000 75 -11.4746 2.00000 76 -11.4744 2.00000 77 -11.1827 2.00000 78 -11.1779 2.00000 79 -11.1585 2.00000 80 -11.1537 2.00000 81 -11.1530 2.00000 82 -11.1469 2.00000 83 -11.1317 2.00000 84 -11.1261 2.00000 85 -11.1003 2.00000 86 -11.0982 2.00000 87 -11.0723 2.00000 88 -11.0669 2.00000 89 -11.0481 2.00000 90 -11.0444 2.00000 91 -11.0441 2.00000 92 -11.0418 2.00000 93 -11.0327 2.00000 94 -11.0298 2.00000 95 -9.4519 2.00000 96 -9.2578 2.00000 97 -9.2358 2.00000 98 -9.0760 2.00000 99 -9.0653 2.00000 100 -8.9007 2.00000 101 -8.8941 2.00000 102 -8.7171 2.00000 103 -8.0503 2.00000 104 -7.9762 2.00000 105 -7.9176 2.00000 106 -7.7296 2.00000 107 -7.6930 2.00000 108 -7.6719 2.00000 109 -7.6443 2.00000 110 -7.6159 2.00000 111 -7.6030 2.00000 112 -7.5192 2.00000 113 -7.5050 2.00000 114 -7.4497 2.00000 115 -7.4436 2.00000 116 -7.4047 2.00000 117 -7.3914 2.00000 118 -7.3260 2.00000 119 -7.2976 2.00000 120 -7.2972 2.00000 121 -7.2793 2.00000 122 -7.1868 2.00000 123 -7.1838 2.00000 124 -7.1039 2.00000 125 -7.0359 2.00000 126 -6.9161 2.00000 127 -6.9014 2.00000 128 -6.8851 2.00000 129 -6.7904 2.00000 130 -6.7567 2.00000 131 -6.6749 2.00000 132 -6.6370 2.00000 133 -6.6322 2.00000 134 -6.6241 2.00000 135 -6.5303 2.00000 136 -6.5063 2.00000 137 -6.3695 2.00000 138 -6.3093 2.00000 139 -6.3059 2.00000 140 -6.2905 2.00000 141 -6.2641 2.00000 142 -6.1811 2.00000 143 -6.1326 2.00000 144 -6.1320 2.00000 145 -5.9591 2.00000 146 -5.9132 2.00000 147 -5.7337 2.00000 148 -5.7256 2.00000 149 -5.3474 2.00000 150 -5.2383 2.00000 151 -5.2038 2.00000 152 -5.1539 2.00000 153 -4.9552 2.00000 154 -4.9236 2.00000 155 -4.8244 2.00000 156 -4.8142 2.00000 157 -4.7807 2.00000 158 -4.6648 2.00000 159 -4.6350 2.00000 160 -4.5955 2.00000 161 -4.5849 2.00000 162 -4.5749 2.00000 163 -4.4721 2.00000 164 -4.4043 2.00000 165 -4.3045 2.00000 166 -4.2890 2.00000 167 -4.2298 2.00000 168 -4.2019 2.00000 169 -3.8142 2.00000 170 -3.8121 2.00000 171 -3.7817 2.00000 172 -3.6485 2.00000 173 -3.6224 2.00000 174 -3.5805 2.00000 175 -3.4900 2.00000 176 -3.4427 2.00000 177 -3.3890 2.00000 178 -3.3773 2.00000 179 -3.3492 2.00000 180 -3.3357 2.00000 181 -3.3128 2.00000 182 -3.2792 2.00000 183 -3.2401 2.00000 184 -3.2132 2.00000 185 -3.1812 2.00000 186 -3.1693 2.00000 187 -3.1618 2.00000 188 -3.1221 2.00000 189 -3.1183 2.00000 190 -3.1017 2.00000 191 -3.0901 2.00000 192 -3.0580 2.00000 193 -3.0385 2.00000 194 -2.9883 2.00000 195 -2.9559 2.00000 196 -2.9447 2.00000 197 -2.8763 2.00000 198 -2.8357 2.00000 199 -2.7970 2.00000 200 -2.7684 2.00000 201 -2.7385 2.00000 202 -2.7281 2.00000 203 -2.6380 2.00000 204 -2.6294 2.00000 205 -2.6134 2.00000 206 -2.5695 2.00000 207 -2.5328 2.00000 208 -2.5197 2.00000 209 -2.4308 2.00000 210 -2.3483 2.00000 211 -2.3198 2.00000 212 -2.3060 2.00000 213 -2.2726 2.00000 214 -2.2449 2.00000 215 -2.2000 2.00000 216 -2.1701 2.00000 217 -2.1619 2.00000 218 -2.0626 2.00000 219 -2.0053 2.00000 220 -1.9970 2.00000 221 -1.9680 2.00000 222 -1.9644 2.00000 223 -1.8786 2.00000 224 -1.7939 2.00000 225 -1.7692 2.00000 226 -1.7689 2.00000 227 -1.7602 2.00000 228 -1.7454 2.00000 229 -1.5648 2.00000 230 -1.5498 2.00000 231 -1.5447 2.00000 232 -1.5361 2.00000 233 -1.4808 2.00000 234 -1.4773 2.00000 235 -1.4299 2.00000 236 -1.3992 2.00000 237 -1.3461 2.00000 238 -1.3063 2.00000 239 -1.2660 2.00000 240 -1.2617 2.00000 241 -1.2229 2.00000 242 -1.2134 2.00000 243 -1.1871 2.00000 244 -1.1856 2.00000 245 -1.1560 2.00000 246 -1.1362 2.00000 247 -1.0796 2.00000 248 -1.0731 2.00000 249 -1.0445 2.00000 250 -1.0182 2.00000 251 -1.0039 2.00000 252 -0.9977 2.00000 253 -0.9545 2.00000 254 -0.9523 2.00000 255 -0.9320 2.00000 256 -0.9212 2.00000 257 -0.9179 2.00000 258 -0.9175 2.00000 259 -0.8952 2.00000 260 -0.8673 2.00000 261 -0.8666 2.00000 262 -0.8663 2.00000 263 -0.8577 2.00000 264 -0.8240 2.00000 265 -0.8215 2.00000 266 -0.7846 2.00000 267 -0.7644 2.00000 268 -0.7404 2.00000 269 -0.7331 2.00000 270 -0.7228 2.00000 271 -0.7145 2.00000 272 -0.6822 2.00000 273 -0.6539 2.00000 274 -0.6538 2.00000 275 -0.6161 2.00000 276 -0.5954 2.00000 277 -0.5575 2.00000 278 -0.4882 2.00000 279 -0.3583 2.00000 280 -0.3571 2.00000 281 5.4747 0.00000 282 5.7223 0.00000 283 5.9497 0.00000 284 5.9937 0.00000 285 6.0532 0.00000 286 6.2283 0.00000 287 6.3567 0.00000 288 6.7168 0.00000 289 7.0019 0.00000 290 7.0155 0.00000 291 7.1551 0.00000 292 7.2208 0.00000 293 7.2350 0.00000 294 7.2856 0.00000 295 7.3365 0.00000 296 7.3842 0.00000 297 7.3959 0.00000 298 7.3986 0.00000 299 7.4601 0.00000 300 7.5803 0.00000 301 7.6192 0.00000 302 7.6664 0.00000 303 7.7619 0.00000 304 7.7764 0.00000 305 7.7910 0.00000 306 7.8578 0.00000 307 7.8899 0.00000 308 7.9058 0.00000 309 7.9058 0.00000 310 7.9826 0.00000 311 8.0087 0.00000 312 8.0528 0.00000 313 8.0817 0.00000 314 8.1194 0.00000 315 8.1378 0.00000 316 8.1507 0.00000 317 8.1536 0.00000 318 8.2297 0.00000 319 8.2378 0.00000 320 8.2657 0.00000 321 8.2957 0.00000 322 8.3368 0.00000 323 8.3683 0.00000 324 8.3845 0.00000 325 8.4198 0.00000 326 8.4344 0.00000 327 8.4641 0.00000 328 8.5487 0.00000 329 8.5680 0.00000 330 8.6102 0.00000 331 8.6248 0.00000 332 8.6699 0.00000 333 8.7142 0.00000 334 8.7645 0.00000 335 8.7645 0.00000 336 8.7880 0.00000 337 8.8029 0.00000 338 8.8640 0.00000 339 8.8770 0.00000 340 8.8971 0.00000 341 8.9119 0.00000 342 8.9241 0.00000 343 8.9426 0.00000 344 9.0458 0.00000 345 9.0511 0.00000 346 9.1043 0.00000 347 9.1795 0.00000 348 9.2162 0.00000 349 9.2174 0.00000 350 9.2304 0.00000 351 9.2581 0.00000 352 9.2694 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.149 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.149 -2.159 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.729 0.000 -0.000 -16.483 0.000 -0.000 -0.001 -0.001 0.000 -16.731 0.001 0.000 -16.486 0.001 -0.001 -0.001 -0.000 0.001 -16.730 -0.000 0.001 -16.485 0.000 0.000 -16.483 0.000 -0.000 -16.233 0.000 -0.000 -0.001 -0.001 0.000 -16.486 0.001 0.000 -16.236 0.001 -0.001 -0.001 -0.000 0.001 -16.485 -0.000 0.001 -16.235 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.084 0.016 0.000 -0.072 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.389 0.000 0.000 -1.361 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.017 0.084 0.000 3.230 0.003 0.000 -1.236 0.007 0.000 0.000 0.033 -0.014 -0.005 -0.025 0.016 0.000 0.003 3.326 0.000 0.007 -1.315 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.361 0.000 0.000 1.344 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.072 0.000 -1.236 0.007 0.000 1.251 -0.016 0.000 0.000 -0.027 0.014 0.005 0.026 -0.002 0.000 0.007 -1.315 0.000 -0.016 1.316 0.000 0.000 0.014 0.008 0.011 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2995762 Edisp (eV): -12.70569 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.20058 1160.20058 1160.20058 Ewald -5420.33176 -8319.41809 -7300.74939 -0.00000 0.00000 404.75704 Hartree 5831.00671 3880.05227 4329.94004 0.00001 0.00003 268.88912 E(xc) -2509.77218 -2514.30530 -2511.04161 0.00014 0.00002 1.24729 Local -8699.68626 -4058.75639 -5324.36502 0.00177 -0.00003 -649.61926 n-local -688.35181 -696.87870 -688.74405 -0.01463 -0.00007 -1.76865 augment 157.25717 170.40932 156.28955 -0.00187 0.00002 -0.72560 Kinetic 10183.22539 10393.66898 10192.46020 0.06239 0.00105 -23.12777 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83022 -14.88994 -13.58632 -0.00000 0.00000 0.32522 ------------------------------------------------------------------------------------- Total -0.28238 0.08273 0.40397 0.00000 0.00000 -0.02262 in kB -0.30399 0.08906 0.43488 0.00000 0.00000 -0.02435 external pressure = 0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.31 direct lattice vectors reciprocal lattice vectors 19.742365707 0.000000000 -0.105128910 0.050677183 -0.062519143 0.004637060 9.871182853 7.997550387 -0.052564455 0.000000000 0.125038287 0.000000000 -0.862934356 0.000000000 9.430778722 0.000564920 0.000000000 0.106087474 length of vectors 19.742645613 12.704480554 9.470176503 0.080612174 0.125038287 0.106088978 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.146E-04 0.498E+02 0.127E+03 0.157E-10 -.504E+02 0.583E+00 0.000E+00 0.495E+00 -.281E-02 -.839E-07 -.259E-03 0.128E+03 -.146E-04 -.498E+02 -.127E+03 -.276E-10 0.504E+02 -.583E+00 0.000E+00 -.495E+00 0.281E-02 0.840E-07 0.259E-03 -.134E+03 -.229E-05 0.579E+02 0.133E+03 0.486E-11 -.582E+02 0.676E+00 -.847E-21 0.195E+00 0.155E-02 0.268E-06 0.177E-02 0.134E+03 0.229E-05 -.579E+02 -.133E+03 -.141E-10 0.582E+02 -.676E+00 0.847E-21 -.195E+00 -.155E-02 -.268E-06 -.177E-02 -.354E+02 -.766E+02 -.646E+02 0.349E+02 0.760E+02 0.652E+02 0.486E+00 0.580E+00 -.460E+00 -.158E-02 0.184E-03 -.455E-02 0.354E+02 -.766E+02 0.646E+02 -.349E+02 0.760E+02 -.652E+02 -.486E+00 0.580E+00 0.460E+00 0.158E-02 0.184E-03 0.455E-02 0.354E+02 0.766E+02 0.646E+02 -.349E+02 -.760E+02 -.652E+02 -.486E+00 -.580E+00 0.460E+00 0.158E-02 -.184E-03 0.455E-02 -.354E+02 0.766E+02 -.646E+02 0.349E+02 -.760E+02 0.652E+02 0.486E+00 -.580E+00 -.460E+00 -.158E-02 -.184E-03 -.455E-02 -.732E-12 -.481E-14 -.211E-11 -.697E-12 -.690E-12 -.111E-12 0.530E-27 0.000E+00 -.404E-27 0.513E-12 0.960E-12 -.111E-12 0.478E-13 0.226E-13 0.381E-13 -.251E-12 0.278E-12 -.522E-12 0.379E-28 0.000E+00 0.000E+00 -.837E-12 -.534E-12 0.639E-14 -.596E-13 -.376E-13 -.319E-13 0.805E-12 0.492E-11 -.280E-11 0.126E-28 0.000E+00 0.000E+00 0.103E-11 0.735E-12 -.175E-12 -.459E-12 -.383E-12 0.188E-11 -.798E-11 -.615E-11 -.155E-11 -.189E-27 0.000E+00 0.000E+00 -.552E-12 -.129E-11 0.378E-12 -.155E+01 0.153E+01 0.341E+01 0.152E+01 -.137E+01 -.384E+01 0.485E-01 -.126E+00 0.423E+00 0.443E-04 0.468E-03 0.953E-03 0.155E+01 0.153E+01 -.341E+01 -.152E+01 -.137E+01 0.384E+01 -.485E-01 -.126E+00 -.423E+00 -.443E-04 0.468E-03 -.953E-03 0.155E+01 -.153E+01 -.341E+01 -.152E+01 0.137E+01 0.384E+01 -.485E-01 0.126E+00 -.423E+00 -.443E-04 -.468E-03 -.953E-03 -.155E+01 -.153E+01 0.341E+01 0.152E+01 0.137E+01 -.384E+01 0.485E-01 0.126E+00 0.423E+00 0.443E-04 -.468E-03 0.953E-03 -.572E+02 -.163E+00 -.300E+01 0.560E+02 -.159E+01 0.381E+01 0.111E+01 0.176E+01 -.825E+00 -.353E-03 0.382E-03 0.438E-03 0.572E+02 -.163E+00 0.300E+01 -.560E+02 -.159E+01 -.381E+01 -.111E+01 0.176E+01 0.825E+00 0.353E-03 0.382E-03 -.438E-03 0.572E+02 0.163E+00 0.300E+01 -.560E+02 0.159E+01 -.381E+01 -.111E+01 -.176E+01 0.825E+00 0.353E-03 -.382E-03 -.438E-03 -.572E+02 0.163E+00 -.300E+01 0.560E+02 0.159E+01 0.381E+01 0.111E+01 -.176E+01 -.825E+00 -.353E-03 -.382E-03 0.438E-03 0.479E+02 0.230E+01 0.103E+02 -.503E+02 -.114E+01 -.101E+02 0.238E+01 -.116E+01 -.166E+00 0.423E-03 0.136E-02 -.149E-02 -.479E+02 0.230E+01 -.103E+02 0.503E+02 -.114E+01 0.101E+02 -.238E+01 -.116E+01 0.166E+00 -.423E-03 0.136E-02 0.149E-02 -.479E+02 -.230E+01 -.103E+02 0.503E+02 0.114E+01 0.101E+02 -.238E+01 0.116E+01 0.166E+00 -.423E-03 -.136E-02 0.149E-02 0.479E+02 -.230E+01 0.103E+02 -.503E+02 0.114E+01 -.101E+02 0.238E+01 0.116E+01 -.166E+00 0.423E-03 -.136E-02 -.149E-02 0.135E+02 -.715E-05 -.541E+02 -.139E+02 -.650E-11 0.543E+02 0.404E+00 0.000E+00 -.216E+00 -.128E-02 0.137E-06 0.450E-02 -.135E+02 0.715E-05 0.541E+02 0.139E+02 0.272E-11 -.543E+02 -.404E+00 0.000E+00 0.216E+00 0.128E-02 -.137E-06 -.450E-02 0.315E+02 -.160E-05 0.742E+02 -.321E+02 -.186E-11 -.747E+02 0.605E+00 0.542E-19 0.579E+00 0.106E-03 0.150E-06 0.187E-02 -.315E+02 0.160E-05 -.742E+02 0.321E+02 -.797E-11 0.747E+02 -.605E+00 -.542E-19 -.579E+00 -.106E-03 -.150E-06 -.187E-02 0.195E+02 -.787E+02 0.292E+02 -.197E+02 0.789E+02 -.296E+02 0.281E+00 -.140E+00 0.326E+00 -.266E-03 -.857E-03 0.522E-03 -.195E+02 -.787E+02 -.292E+02 0.197E+02 0.789E+02 0.296E+02 -.281E+00 -.140E+00 -.326E+00 0.266E-03 -.857E-03 -.522E-03 -.195E+02 0.787E+02 -.292E+02 0.197E+02 -.789E+02 0.296E+02 -.281E+00 0.140E+00 -.326E+00 0.266E-03 0.857E-03 -.522E-03 0.195E+02 0.787E+02 0.292E+02 -.197E+02 -.789E+02 -.296E+02 0.281E+00 0.140E+00 0.326E+00 -.266E-03 0.857E-03 0.522E-03 0.258E+02 -.217E+03 0.966E+02 -.359E+02 0.252E+03 -.116E+03 0.101E+02 -.356E+02 0.196E+02 0.608E-03 -.217E-02 0.811E-03 -.258E+02 -.217E+03 -.966E+02 0.359E+02 0.252E+03 0.116E+03 -.101E+02 -.356E+02 -.196E+02 -.608E-03 -.217E-02 -.811E-03 -.258E+02 0.217E+03 -.966E+02 0.359E+02 -.252E+03 0.116E+03 -.101E+02 0.356E+02 -.196E+02 -.608E-03 0.217E-02 -.811E-03 0.258E+02 0.217E+03 0.966E+02 -.359E+02 -.252E+03 -.116E+03 0.101E+02 0.356E+02 0.196E+02 0.608E-03 0.217E-02 0.811E-03 0.604E+01 0.225E+03 0.114E+03 -.149E+02 -.262E+03 -.136E+03 0.887E+01 0.361E+02 0.219E+02 -.415E-02 -.731E-03 -.693E-04 -.604E+01 0.225E+03 -.114E+03 0.149E+02 -.262E+03 0.136E+03 -.887E+01 0.361E+02 -.219E+02 0.415E-02 -.731E-03 0.695E-04 -.604E+01 -.225E+03 -.114E+03 0.149E+02 0.262E+03 0.136E+03 -.887E+01 -.361E+02 -.219E+02 0.415E-02 0.731E-03 0.693E-04 0.604E+01 -.225E+03 0.114E+03 -.149E+02 0.262E+03 -.136E+03 0.887E+01 -.361E+02 0.219E+02 -.415E-02 0.731E-03 -.695E-04 0.347E+02 0.431E+01 -.236E+03 -.492E+02 -.515E+01 0.277E+03 0.146E+02 0.821E+00 -.415E+02 -.142E-02 0.155E-02 -.951E-03 -.347E+02 0.431E+01 0.236E+03 0.492E+02 -.515E+01 -.277E+03 -.146E+02 0.821E+00 0.415E+02 0.142E-02 0.155E-02 0.951E-03 -.347E+02 -.431E+01 0.236E+03 0.492E+02 0.515E+01 -.277E+03 -.146E+02 -.821E+00 0.415E+02 0.142E-02 -.155E-02 0.951E-03 0.347E+02 -.431E+01 -.236E+03 -.492E+02 0.515E+01 0.277E+03 0.146E+02 -.821E+00 -.415E+02 -.142E-02 -.155E-02 -.951E-03 -.128E+02 -.202E+03 0.106E+03 0.432E+01 0.236E+03 -.123E+03 0.851E+01 -.340E+02 0.176E+02 -.338E-02 0.151E-02 0.158E-03 0.128E+02 -.202E+03 -.106E+03 -.432E+01 0.236E+03 0.123E+03 -.851E+01 -.340E+02 -.176E+02 0.338E-02 0.151E-02 -.157E-03 0.128E+02 0.202E+03 -.106E+03 -.432E+01 -.236E+03 0.123E+03 -.851E+01 0.340E+02 -.176E+02 0.338E-02 -.151E-02 -.158E-03 -.128E+02 0.202E+03 0.106E+03 0.432E+01 -.236E+03 -.123E+03 0.851E+01 0.340E+02 0.176E+02 -.338E-02 -.151E-02 0.157E-03 0.150E+02 0.195E+03 0.107E+03 -.258E+02 -.228E+03 -.125E+03 0.108E+02 0.326E+02 0.176E+02 0.193E-02 0.355E-02 0.276E-02 -.150E+02 0.195E+03 -.107E+03 0.258E+02 -.228E+03 0.125E+03 -.108E+02 0.326E+02 -.176E+02 -.193E-02 0.355E-02 -.276E-02 -.150E+02 -.195E+03 -.107E+03 0.258E+02 0.228E+03 0.125E+03 -.108E+02 -.326E+02 -.176E+02 -.193E-02 -.355E-02 -.276E-02 0.150E+02 -.195E+03 0.107E+03 -.258E+02 0.228E+03 -.125E+03 0.108E+02 -.326E+02 0.176E+02 0.193E-02 -.355E-02 0.276E-02 0.289E+02 -.240E+01 -.219E+03 -.413E+02 0.333E+01 0.258E+03 0.124E+02 -.916E+00 -.388E+02 0.293E-02 0.195E-02 -.145E-03 -.289E+02 -.240E+01 0.219E+03 0.413E+02 0.333E+01 -.258E+03 -.124E+02 -.916E+00 0.388E+02 -.293E-02 0.195E-02 0.145E-03 -.289E+02 0.240E+01 0.219E+03 0.413E+02 -.333E+01 -.258E+03 -.124E+02 0.916E+00 0.388E+02 -.293E-02 -.195E-02 0.145E-03 0.289E+02 0.240E+01 -.219E+03 -.413E+02 -.333E+01 0.258E+03 0.124E+02 0.916E+00 -.388E+02 0.293E-02 -.195E-02 -.145E-03 -.246E+03 -.484E+02 -.109E+02 0.287E+03 0.548E+02 0.147E+02 -.405E+02 -.642E+01 -.387E+01 0.423E-02 -.259E-03 0.644E-03 0.246E+03 -.484E+02 0.109E+02 -.287E+03 0.548E+02 -.147E+02 0.405E+02 -.642E+01 0.387E+01 -.423E-02 -.260E-03 -.644E-03 0.246E+03 0.484E+02 0.109E+02 -.287E+03 -.548E+02 -.147E+02 0.405E+02 0.642E+01 0.387E+01 -.423E-02 0.259E-03 -.644E-03 -.246E+03 0.484E+02 -.109E+02 0.287E+03 -.548E+02 0.147E+02 -.405E+02 0.642E+01 -.387E+01 0.423E-02 0.260E-03 0.644E-03 -.272E+03 0.179E+02 -.112E+01 0.319E+03 -.193E+02 0.192E+01 -.471E+02 0.139E+01 -.825E+00 -.187E-02 0.598E-03 0.625E-03 0.272E+03 0.179E+02 0.112E+01 -.319E+03 -.193E+02 -.192E+01 0.471E+02 0.139E+01 0.825E+00 0.187E-02 0.598E-03 -.625E-03 0.272E+03 -.179E+02 0.112E+01 -.319E+03 0.193E+02 -.192E+01 0.471E+02 -.139E+01 0.825E+00 0.187E-02 -.598E-03 -.625E-03 -.272E+03 -.179E+02 -.112E+01 0.319E+03 0.193E+02 0.192E+01 -.471E+02 -.139E+01 -.825E+00 -.187E-02 -.598E-03 0.625E-03 -.697E+01 -.587E-05 -.115E+03 -.715E+01 0.508E-11 0.827E+02 0.141E+02 0.000E+00 0.327E+02 -.225E-02 -.113E-06 0.544E-02 0.697E+01 0.587E-05 0.115E+03 0.715E+01 -.513E-11 -.827E+02 -.141E+02 0.000E+00 -.327E+02 0.225E-02 0.113E-06 -.544E-02 0.305E+00 0.320E-05 -.107E+03 -.451E+01 -.442E-11 0.738E+02 0.421E+01 0.000E+00 0.330E+02 -.939E-03 -.159E-06 -.354E-02 -.305E+00 -.320E-05 0.107E+03 0.451E+01 0.291E-11 -.738E+02 -.421E+01 0.000E+00 -.330E+02 0.939E-03 0.159E-06 0.354E-02 0.224E+02 0.523E+02 -.237E+00 -.278E+02 -.199E+02 -.924E+01 0.536E+01 -.324E+02 0.950E+01 0.127E-02 -.723E-03 -.120E-02 -.224E+02 0.523E+02 0.238E+00 0.278E+02 -.199E+02 0.924E+01 -.536E+01 -.324E+02 -.950E+01 -.127E-02 -.723E-03 0.120E-02 -.224E+02 -.523E+02 0.237E+00 0.278E+02 0.199E+02 0.924E+01 -.536E+01 0.324E+02 -.950E+01 -.127E-02 0.723E-03 0.120E-02 0.224E+02 -.523E+02 -.238E+00 -.278E+02 0.199E+02 -.924E+01 0.536E+01 0.324E+02 0.950E+01 0.127E-02 0.723E-03 -.120E-02 0.186E+02 -.107E+03 0.147E+03 -.544E+02 0.100E+03 -.165E+03 0.358E+02 0.639E+01 0.175E+02 -.170E-02 0.290E-02 0.406E-02 -.186E+02 -.107E+03 -.147E+03 0.544E+02 0.100E+03 0.165E+03 -.358E+02 0.639E+01 -.175E+02 0.170E-02 0.290E-02 -.406E-02 -.186E+02 0.107E+03 -.147E+03 0.544E+02 -.100E+03 0.165E+03 -.358E+02 -.639E+01 -.175E+02 0.170E-02 -.290E-02 -.406E-02 0.186E+02 0.107E+03 0.147E+03 -.544E+02 -.100E+03 -.165E+03 0.358E+02 -.639E+01 0.175E+02 -.170E-02 -.290E-02 0.406E-02 0.237E+02 0.114E+03 0.847E+02 -.610E+02 -.103E+03 -.831E+02 0.373E+02 -.111E+02 -.154E+01 0.525E-03 0.429E-02 -.718E-02 -.237E+02 0.114E+03 -.847E+02 0.610E+02 -.103E+03 0.831E+02 -.373E+02 -.111E+02 0.154E+01 -.525E-03 0.429E-02 0.718E-02 -.237E+02 -.114E+03 -.847E+02 0.610E+02 0.103E+03 0.831E+02 -.373E+02 0.111E+02 0.154E+01 -.525E-03 -.429E-02 0.718E-02 0.237E+02 -.114E+03 0.847E+02 -.610E+02 0.103E+03 -.831E+02 0.373E+02 0.111E+02 -.154E+01 0.525E-03 -.429E-02 -.718E-02 -.185E+02 0.345E+02 -.283E+02 0.396E+02 -.125E+02 0.412E+02 -.210E+02 -.220E+02 -.128E+02 -.106E-03 0.861E-03 0.248E-02 0.185E+02 0.345E+02 0.283E+02 -.396E+02 -.125E+02 -.412E+02 0.210E+02 -.220E+02 0.128E+02 0.106E-03 0.861E-03 -.248E-02 0.185E+02 -.345E+02 0.283E+02 -.396E+02 0.125E+02 -.412E+02 0.210E+02 0.220E+02 0.128E+02 0.106E-03 -.861E-03 -.248E-02 -.185E+02 -.345E+02 -.283E+02 0.396E+02 0.125E+02 0.412E+02 -.210E+02 0.220E+02 -.128E+02 -.106E-03 -.861E-03 0.248E-02 0.329E+02 0.100E-04 -.495E+02 -.610E+02 0.288E-11 0.267E+02 0.280E+02 0.271E-19 0.228E+02 0.251E-02 -.130E-06 -.834E-02 -.329E+02 -.100E-04 0.495E+02 0.610E+02 -.270E-11 -.267E+02 -.280E+02 -.271E-19 -.228E+02 -.251E-02 0.130E-06 0.834E-02 -.725E+02 0.589E-06 -.361E+02 0.804E+02 0.171E-12 0.376E+02 -.789E+01 0.000E+00 -.143E+01 0.201E-03 -.228E-07 0.494E-03 0.725E+02 -.589E-06 0.361E+02 -.804E+02 -.678E-12 -.376E+02 0.789E+01 0.000E+00 0.143E+01 -.201E-03 0.228E-07 -.494E-03 0.318E+02 -.133E-05 -.916E+02 -.358E+02 0.176E-11 0.991E+02 0.402E+01 0.000E+00 -.747E+01 0.192E-05 -.148E-07 0.303E-03 -.318E+02 0.133E-05 0.916E+02 0.358E+02 -.753E-12 -.991E+02 -.402E+01 0.000E+00 0.747E+01 -.192E-05 0.148E-07 -.303E-03 -.530E+02 0.291E-05 -.383E+02 0.598E+02 0.106E-12 0.411E+02 -.675E+01 0.000E+00 -.282E+01 -.508E-03 -.239E-07 -.753E-03 0.530E+02 -.291E-05 0.383E+02 -.598E+02 -.225E-12 -.411E+02 0.675E+01 0.000E+00 0.282E+01 0.508E-03 0.239E-07 0.753E-03 0.480E+02 0.912E-06 -.889E+02 -.532E+02 -.897E-12 0.956E+02 0.517E+01 0.000E+00 -.666E+01 0.241E-03 -.205E-07 -.883E-03 -.480E+02 -.912E-06 0.889E+02 0.532E+02 0.100E-11 -.956E+02 -.517E+01 0.000E+00 0.666E+01 -.241E-03 0.205E-07 0.883E-03 -.362E+02 0.276E+02 -.479E+02 0.406E+02 -.295E+02 0.531E+02 -.440E+01 0.196E+01 -.511E+01 0.207E-03 -.267E-04 -.351E-03 0.362E+02 0.276E+02 0.479E+02 -.406E+02 -.295E+02 -.531E+02 0.440E+01 0.196E+01 0.511E+01 -.207E-03 -.267E-04 0.351E-03 0.362E+02 -.276E+02 0.479E+02 -.406E+02 0.295E+02 -.531E+02 0.440E+01 -.196E+01 0.511E+01 -.207E-03 0.267E-04 0.351E-03 -.362E+02 -.276E+02 -.479E+02 0.406E+02 0.295E+02 0.531E+02 -.440E+01 -.196E+01 -.511E+01 0.207E-03 0.267E-04 -.351E-03 0.399E+02 0.656E+02 0.203E+02 -.440E+02 -.717E+02 -.222E+02 0.411E+01 0.612E+01 0.195E+01 0.247E-04 0.257E-04 -.218E-03 -.399E+02 0.656E+02 -.203E+02 0.440E+02 -.717E+02 0.222E+02 -.411E+01 0.612E+01 -.195E+01 -.247E-04 0.257E-04 0.218E-03 -.399E+02 -.656E+02 -.203E+02 0.440E+02 0.717E+02 0.222E+02 -.411E+01 -.612E+01 -.195E+01 -.247E-04 -.257E-04 0.218E-03 0.399E+02 -.656E+02 0.203E+02 -.440E+02 0.717E+02 -.222E+02 0.411E+01 -.612E+01 0.195E+01 0.247E-04 -.257E-04 -.218E-03 -.621E+02 -.178E+02 0.468E+02 0.690E+02 0.174E+02 -.505E+02 -.692E+01 0.450E+00 0.372E+01 -.190E-03 0.104E-03 0.339E-03 0.621E+02 -.178E+02 -.468E+02 -.690E+02 0.174E+02 0.505E+02 0.692E+01 0.450E+00 -.372E+01 0.190E-03 0.104E-03 -.339E-03 0.621E+02 0.178E+02 -.468E+02 -.690E+02 -.174E+02 0.505E+02 0.692E+01 -.450E+00 -.372E+01 0.190E-03 -.104E-03 -.339E-03 -.621E+02 0.178E+02 0.468E+02 0.690E+02 -.174E+02 -.505E+02 -.692E+01 -.450E+00 0.372E+01 -.190E-03 -.104E-03 0.339E-03 -.209E+02 -.459E+02 -.241E+02 0.224E+02 0.495E+02 0.310E+02 -.147E+01 -.359E+01 -.682E+01 -.283E-03 0.110E-03 0.384E-03 0.209E+02 -.459E+02 0.241E+02 -.224E+02 0.495E+02 -.310E+02 0.147E+01 -.359E+01 0.682E+01 0.283E-03 0.110E-03 -.384E-03 0.209E+02 0.459E+02 0.241E+02 -.224E+02 -.495E+02 -.310E+02 0.147E+01 0.359E+01 0.682E+01 0.283E-03 -.110E-03 -.384E-03 -.209E+02 0.459E+02 -.241E+02 0.224E+02 -.495E+02 0.310E+02 -.147E+01 0.359E+01 -.682E+01 -.283E-03 -.110E-03 0.384E-03 -.476E+02 0.227E+02 0.647E+02 0.526E+02 -.221E+02 -.715E+02 -.492E+01 -.584E+00 0.674E+01 -.229E-03 0.452E-03 -.148E-03 0.476E+02 0.227E+02 -.647E+02 -.526E+02 -.221E+02 0.715E+02 0.492E+01 -.584E+00 -.674E+01 0.229E-03 0.452E-03 0.148E-03 0.476E+02 -.227E+02 -.647E+02 -.526E+02 0.221E+02 0.715E+02 0.492E+01 0.584E+00 -.674E+01 0.229E-03 -.452E-03 0.148E-03 -.476E+02 -.227E+02 0.647E+02 0.526E+02 0.221E+02 -.715E+02 -.492E+01 0.584E+00 0.674E+01 -.229E-03 -.452E-03 -.148E-03 -.376E+02 0.559E+02 -.235E+02 0.412E+02 -.606E+02 0.292E+02 -.355E+01 0.466E+01 -.568E+01 0.810E-04 0.214E-03 -.500E-03 0.376E+02 0.559E+02 0.235E+02 -.412E+02 -.606E+02 -.292E+02 0.355E+01 0.466E+01 0.568E+01 -.811E-04 0.214E-03 0.500E-03 0.376E+02 -.559E+02 0.235E+02 -.412E+02 0.606E+02 -.292E+02 0.355E+01 -.466E+01 0.568E+01 -.810E-04 -.214E-03 0.500E-03 -.376E+02 -.559E+02 -.235E+02 0.412E+02 0.606E+02 0.292E+02 -.355E+01 -.466E+01 -.568E+01 0.811E-04 -.214E-03 -.500E-03 -.261E+01 0.799E+02 -.330E+01 0.329E+01 -.876E+02 0.273E+01 -.721E+00 0.764E+01 0.554E+00 0.116E-03 0.215E-03 0.396E-03 0.261E+01 0.799E+02 0.330E+01 -.329E+01 -.876E+02 -.273E+01 0.721E+00 0.764E+01 -.554E+00 -.116E-03 0.215E-03 -.396E-03 0.261E+01 -.799E+02 0.330E+01 -.329E+01 0.876E+02 -.273E+01 0.721E+00 -.764E+01 -.554E+00 -.116E-03 -.215E-03 -.396E-03 -.261E+01 -.799E+02 -.330E+01 0.329E+01 0.876E+02 0.273E+01 -.721E+00 -.764E+01 0.554E+00 0.116E-03 -.215E-03 0.396E-03 0.450E+02 -.104E+02 0.213E+02 -.517E+02 0.121E+02 -.251E+02 0.669E+01 -.176E+01 0.381E+01 -.725E-04 0.186E-03 0.417E-03 -.450E+02 -.104E+02 -.213E+02 0.517E+02 0.121E+02 0.251E+02 -.669E+01 -.176E+01 -.381E+01 0.726E-04 0.186E-03 -.417E-03 -.450E+02 0.104E+02 -.213E+02 0.517E+02 -.121E+02 0.251E+02 -.669E+01 0.176E+01 -.381E+01 0.725E-04 -.186E-03 -.417E-03 0.450E+02 0.104E+02 0.213E+02 -.517E+02 -.121E+02 -.251E+02 0.669E+01 0.176E+01 0.381E+01 -.726E-04 -.186E-03 0.417E-03 -.592E+02 -.235E-05 0.158E+02 0.663E+02 0.466E-12 -.182E+02 -.703E+01 0.000E+00 0.243E+01 -.558E-03 -.221E-07 -.508E-03 0.592E+02 0.235E-05 -.158E+02 -.663E+02 -.808E-12 0.182E+02 0.703E+01 0.000E+00 -.243E+01 0.558E-03 0.221E-07 0.508E-03 0.135E+02 -.209E-07 -.791E+02 -.140E+02 0.321E-12 0.872E+02 0.453E+00 0.000E+00 -.810E+01 -.110E-03 -.296E-07 0.630E-04 -.135E+02 0.209E-07 0.791E+02 0.140E+02 0.149E-12 -.872E+02 -.453E+00 0.000E+00 0.810E+01 0.110E-03 0.296E-07 -.630E-04 ----------------------------------------------------------------------------------------------- -.405E-10 -.112E-09 0.736E-10 -.906E-13 -.314E-13 -.384E-12 0.833E-15 0.888E-14 -.142E-13 0.566E-11 -.535E-11 0.596E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38074 0.00000 3.89808 0.000886 -0.000000 -0.006342 5.49870 0.00000 5.42757 -0.000886 -0.000000 0.006342 2.97191 0.00000 8.75689 0.002076 -0.000000 0.007538 15.90752 0.00000 0.56876 -0.002076 -0.000000 -0.007538 22.86961 4.95163 7.81604 0.000989 0.001758 0.001355 15.75219 4.95163 1.40448 -0.000989 0.001758 -0.001355 5.88100 3.04592 1.45704 -0.000989 -0.001758 -0.001355 12.99843 3.04592 7.86861 0.000989 -0.001758 0.001355 9.43972 0.00000 4.66282 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50412 3.99878 4.68911 0.000000 -0.000000 0.000000 14.37531 3.99878 4.63654 0.000000 -0.000000 0.000000 19.55959 4.00566 2.20791 0.004444 -0.002190 0.005674 19.06221 4.00566 7.01261 -0.004444 -0.002190 -0.005674 9.19102 3.99189 7.06517 -0.004444 0.002190 -0.005674 9.68841 3.99189 2.26048 0.004444 0.002190 0.005674 21.19966 5.28172 4.75880 -0.020366 -0.013020 -0.002331 17.42214 5.28172 4.46172 0.020366 -0.013020 0.002331 7.55096 2.71583 4.51429 0.020366 0.013020 0.002331 11.32848 2.71583 4.81136 -0.020366 0.013020 -0.002331 16.94920 2.72869 9.22564 -0.020031 -0.010650 -0.004542 21.67260 2.72869 -0.00512 0.020031 -0.010650 0.004542 11.80142 5.26886 0.04744 0.020031 0.010650 0.004542 7.07801 5.26886 9.27821 -0.020031 0.010650 -0.004542 3.86741 0.00000 2.54436 -0.001348 -0.000000 0.002347 15.01203 0.00000 6.78129 0.001348 -0.000000 -0.002347 2.23272 0.00000 5.71092 0.004379 -0.000000 0.005283 16.64671 0.00000 3.61473 -0.004379 -0.000000 -0.005283 23.24352 6.21492 1.16044 -0.004163 -0.002407 -0.001740 15.37828 6.21492 8.06008 0.004163 -0.002407 0.001740 5.50710 1.78263 8.11265 0.004163 0.002407 0.001740 13.37233 1.78263 1.21300 -0.004163 0.002407 -0.001740 20.33887 3.85389 8.57539 0.004618 0.004032 -0.004826 18.28293 3.85389 0.64513 -0.004618 0.004032 0.004826 8.41174 4.14366 0.69769 -0.004618 -0.004032 0.004826 10.46769 4.14366 8.62796 0.004618 -0.004032 -0.004826 20.78617 4.15659 3.88933 0.013953 -0.016353 -0.011003 17.83563 4.15659 5.33119 -0.013953 -0.016353 0.011003 7.96445 3.84096 5.38376 -0.013953 0.016353 0.011003 10.91499 3.84096 3.94189 0.013953 0.016353 -0.011003 20.61743 5.12199 6.10310 0.006622 -0.008871 0.038573 18.00436 5.12199 3.11742 -0.006622 -0.008871 -0.038573 8.13318 2.87557 3.16999 -0.006622 0.008871 -0.038573 10.74625 2.87557 6.15566 0.006622 0.008871 0.038573 20.75587 6.57984 4.14471 0.020821 0.022673 -0.012469 17.86593 6.57984 5.07581 -0.020821 0.022673 0.012469 7.99475 1.41771 5.12838 -0.020821 -0.022673 0.012469 10.88469 1.41771 4.19727 0.020821 -0.022673 -0.012469 20.29381 1.43796 8.84457 -0.004743 -0.001557 0.005497 18.32799 1.43796 0.37595 0.004743 -0.001557 -0.005497 8.45681 6.55959 0.42852 0.004743 0.001557 -0.005497 10.42262 6.55959 8.89713 -0.004743 0.001557 0.005497 21.14126 2.92030 1.37772 -0.007319 0.003901 0.012421 17.48054 2.92030 7.84280 0.007319 0.003901 -0.012421 7.60935 5.07725 7.89536 0.007319 -0.003901 -0.012421 11.27008 5.07725 1.43028 -0.007319 -0.003901 0.012421 22.68624 5.35179 4.86158 -0.023286 0.011534 -0.005245 15.93556 5.35179 4.35894 0.023286 0.011534 0.005245 6.06438 2.64576 4.41150 0.023286 -0.011534 0.005245 12.81505 2.64576 4.91415 -0.023286 -0.011534 -0.005245 3.40075 2.68161 0.11492 -0.009472 0.005315 -0.001985 15.47868 2.68161 9.21073 0.009472 0.005315 0.001985 25.34986 5.31594 9.15817 0.009472 -0.005315 0.001985 13.27193 5.31594 0.06235 -0.009472 -0.005315 -0.001985 0.70402 0.00000 1.95848 -0.008542 -0.000000 -0.048304 18.17541 0.00000 7.36717 0.008542 -0.000000 0.048304 9.97508 0.00000 6.61966 0.001352 -0.000000 0.001270 8.90435 0.00000 2.70599 -0.001352 -0.000000 -0.001270 3.60460 2.74905 6.07880 -0.006344 0.004289 -0.010919 15.27483 2.74905 3.24685 0.006344 0.004289 0.010919 25.14602 5.24850 3.19428 0.006344 -0.004289 0.010919 13.47578 5.24850 6.02624 -0.006344 -0.004289 -0.010919 20.26497 5.81941 1.51515 -0.004012 -0.008175 -0.008569 18.35682 5.81941 7.70537 0.004012 -0.008175 0.008569 8.48564 2.17814 7.75793 0.004012 0.008175 0.008569 10.39379 2.17814 1.56772 -0.004012 0.008175 -0.008569 19.74637 2.25115 6.13079 -0.003112 0.009935 -0.000684 18.87543 2.25115 3.08973 0.003112 0.009935 0.000684 9.00425 5.74640 3.14229 0.003112 -0.009935 0.000684 9.87518 5.74640 6.18335 -0.003112 -0.009935 -0.000684 3.59217 2.98175 3.17113 0.005401 0.013140 0.005343 15.28726 2.98175 6.15452 -0.005401 0.013140 -0.005343 25.15844 5.01580 6.10195 -0.005401 -0.013140 -0.005343 13.46335 5.01580 3.11857 0.005401 -0.013140 0.005343 12.23991 0.00000 7.89522 -0.000512 -0.000000 -0.012111 6.63952 0.00000 1.43043 0.000512 -0.000000 0.012111 1.66811 0.00000 2.15098 0.015834 -0.000000 0.015136 17.21132 0.00000 7.17467 -0.015834 -0.000000 -0.015136 0.25427 0.00000 2.81901 -0.013017 -0.000000 0.030551 18.62516 0.00000 6.50664 0.013017 -0.000000 -0.030551 10.89194 0.00000 7.01888 0.006930 -0.000000 -0.008432 7.98750 0.00000 2.30677 -0.006930 -0.000000 0.008432 9.38280 0.00000 7.38998 -0.008417 -0.000000 0.001534 9.49663 0.00000 1.93567 0.008417 -0.000000 -0.001534 4.23044 2.44501 6.80605 0.006874 -0.004493 0.001066 14.64899 2.44501 2.51960 -0.006874 -0.004493 -0.001066 24.52017 5.55254 2.46703 -0.006874 0.004493 -0.001066 14.10163 5.55254 6.75349 0.006874 0.004493 0.001066 3.08326 1.94077 5.83462 -0.000715 0.000623 0.006267 15.79617 1.94077 3.49103 0.000715 0.000623 -0.006267 25.66735 6.05678 3.43846 0.000715 -0.000623 -0.006267 12.95445 6.05678 5.78206 -0.000715 -0.000623 0.006267 21.14522 5.76598 1.06926 0.001978 0.005022 0.004866 17.47658 5.76598 8.15127 -0.001978 0.005022 -0.004866 7.60540 2.23157 8.20383 -0.001978 -0.005022 -0.004866 11.27404 2.23157 1.12182 0.001978 -0.005022 0.004866 20.47135 6.26765 2.37178 0.002605 0.003822 0.005945 18.15045 6.26765 6.84874 -0.002605 0.003822 -0.005945 8.27927 1.72990 6.90130 -0.002605 -0.003822 -0.005945 10.60017 1.72990 2.42435 0.002605 -0.003822 0.005945 20.34004 2.31176 5.35842 0.004195 0.012402 -0.011705 18.28176 2.31176 3.86210 -0.004195 0.012402 0.011705 8.41057 5.68579 3.91467 -0.004195 -0.012402 0.011705 10.46886 5.68579 5.41098 0.004195 -0.012402 -0.011705 20.19556 1.69095 6.80087 0.006459 0.001593 -0.011667 18.42624 1.69095 2.41965 -0.006459 0.001593 0.011667 8.55506 6.30660 2.47221 -0.006459 -0.001593 0.011667 10.32438 6.30660 6.85344 0.006459 -0.001593 -0.011667 3.67695 1.99850 3.09378 -0.007656 0.000909 -0.004270 15.20248 1.99850 6.23187 0.007656 0.000909 0.004270 25.07366 5.99905 6.17930 0.007656 -0.000909 0.004270 13.54814 5.99905 3.04122 -0.007656 -0.000909 -0.004270 22.49514 3.18911 2.58651 0.001626 -0.008625 -0.001285 16.12666 3.18911 6.63401 -0.001626 -0.008625 0.001285 6.25547 4.80844 6.68657 -0.001626 0.008625 0.001285 12.62396 4.80844 2.63908 0.001626 0.008625 -0.001285 13.18832 0.00000 7.59951 0.000405 -0.000000 -0.000097 5.69112 0.00000 1.72614 -0.000405 -0.000000 0.000097 12.21217 0.00000 8.87669 0.014703 -0.000000 -0.005912 6.66726 0.00000 0.44896 -0.014703 -0.000000 0.005912 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2186651983 eV energy without entropy= -689.2186651983 energy(sigma->0) = -689.21866520 d Force = 0.4794112E-03[ 0.108E-03, 0.851E-03] d Energy = 0.4701878E-03 0.922E-05 d Force =-0.8210985E+00[-0.823E+00,-0.820E+00] d Ewald =-0.7281869E+00-0.929E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5559160E-03 (-0.3396767E-02) number of electron 559.9999943 magnetization augmentation part 35.1135600 magnetization free energy = -0.676513535758E+03 energy without entropy= -0.676513535758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.6487709E-04 (-0.8569948E-04) number of electron 559.9999943 magnetization augmentation part 35.1134996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0048 1.0048 free energy = -0.676513600635E+03 energy without entropy= -0.676513600635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.6117392E-05 (-0.3079709E-05) number of electron 559.9999943 magnetization augmentation part 35.1134996 magnetization free energy = -0.676513594518E+03 energy without entropy= -0.676513594518E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2741 2 -35.2741 3 -34.9004 4 -34.9004 5 -34.8140 6 -34.8140 7 -34.8140 8 -34.8140 9 -38.9056 10 -38.9428 11 -38.8423 12 -38.8423 13 -38.8322 14 -38.8322 15 -38.8322 16 -38.8322 17 -95.0235 18 -95.0234 19 -95.0235 20 -95.0234 21 -94.6871 22 -94.6871 23 -94.6871 24 -94.6871 25 -93.7595 26 -93.7595 27 -93.2171 28 -93.2171 29 -93.0933 30 -93.0933 31 -93.0933 32 -93.0933 33 -74.2724 34 -74.2725 35 -74.2724 36 -74.2725 37 -74.5456 38 -74.5456 39 -74.5456 40 -74.5456 41 -74.4946 42 -74.4946 43 -74.4946 44 -74.4946 45 -74.7039 46 -74.7039 47 -74.7039 48 -74.7039 49 -74.4007 50 -74.4007 51 -74.4007 52 -74.4007 53 -74.3580 54 -74.3580 55 -74.3580 56 -74.3580 57 -74.6118 58 -74.6118 59 -74.6118 60 -74.6118 61 -74.0237 62 -74.0237 63 -74.0237 64 -74.0237 65 -75.0214 66 -75.0214 67 -74.6850 68 -74.6850 69 -74.9367 70 -74.9367 71 -74.9367 72 -74.9367 73 -74.6945 74 -74.6945 75 -74.6945 76 -74.6945 77 -75.2605 78 -75.2604 79 -75.2605 80 -75.2604 81 -74.9391 82 -74.9391 83 -74.9391 84 -74.9391 85 -74.9268 86 -74.9268 87 -38.5262 88 -38.5262 89 -38.9405 90 -38.9405 91 -37.8268 92 -37.8268 93 -38.7652 94 -38.7652 95 -38.0680 96 -38.0681 97 -38.0680 98 -38.0681 99 -38.4052 100 -38.4053 101 -38.4052 102 -38.4053 103 -38.0980 104 -38.0981 105 -38.0980 106 -38.0981 107 -38.3095 108 -38.3095 109 -38.3095 110 -38.3095 111 -38.9437 112 -38.9437 113 -38.9437 114 -38.9437 115 -38.7691 116 -38.7690 117 -38.7691 118 -38.7690 119 -38.4297 120 -38.4297 121 -38.4297 122 -38.4297 123 -38.2391 124 -38.2391 125 -38.2391 126 -38.2391 127 -38.4246 128 -38.4246 129 -38.5642 130 -38.5642 E-fermi : -0.0493 XC(G=0): -8.6668 alpha+bet : -7.9158 Fermi energy: -0.0492633060 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9982 2.00000 2 -27.9982 2.00000 3 -27.6435 2.00000 4 -27.6434 2.00000 5 -27.5517 2.00000 6 -27.5516 2.00000 7 -27.5453 2.00000 8 -27.5452 2.00000 9 -23.4784 2.00000 10 -23.4688 2.00000 11 -23.4093 2.00000 12 -23.4060 2.00000 13 -23.1183 2.00000 14 -23.1127 2.00000 15 -23.0586 2.00000 16 -23.0538 2.00000 17 -20.0150 2.00000 18 -19.9833 2.00000 19 -19.9466 2.00000 20 -19.9094 2.00000 21 -19.7831 2.00000 22 -19.7608 2.00000 23 -19.7331 2.00000 24 -19.7310 2.00000 25 -19.6905 2.00000 26 -19.6641 2.00000 27 -19.6303 2.00000 28 -19.6278 2.00000 29 -19.5572 2.00000 30 -19.5493 2.00000 31 -19.5410 2.00000 32 -19.5357 2.00000 33 -19.5307 2.00000 34 -19.4998 2.00000 35 -19.4941 2.00000 36 -19.4840 2.00000 37 -19.3112 2.00000 38 -19.2809 2.00000 39 -19.2331 2.00000 40 -19.2325 2.00000 41 -19.2200 2.00000 42 -19.2122 2.00000 43 -19.1888 2.00000 44 -19.1855 2.00000 45 -19.1794 2.00000 46 -19.1777 2.00000 47 -19.1261 2.00000 48 -19.1116 2.00000 49 -19.0941 2.00000 50 -19.0605 2.00000 51 -18.9618 2.00000 52 -18.9248 2.00000 53 -18.9221 2.00000 54 -18.9150 2.00000 55 -18.8780 2.00000 56 -18.8622 2.00000 57 -18.8608 2.00000 58 -18.8577 2.00000 59 -18.8188 2.00000 60 -18.7991 2.00000 61 -18.7630 2.00000 62 -18.7395 2.00000 63 -13.4357 2.00000 64 -13.4343 2.00000 65 -12.8747 2.00000 66 -12.8691 2.00000 67 -12.8088 2.00000 68 -12.8058 2.00000 69 -12.7318 2.00000 70 -12.7294 2.00000 71 -11.5109 2.00000 72 -11.5107 2.00000 73 -11.5041 2.00000 74 -11.5018 2.00000 75 -11.4717 2.00000 76 -11.4717 2.00000 77 -11.1824 2.00000 78 -11.1772 2.00000 79 -11.1583 2.00000 80 -11.1526 2.00000 81 -11.1525 2.00000 82 -11.1475 2.00000 83 -11.1291 2.00000 84 -11.1260 2.00000 85 -11.1007 2.00000 86 -11.0972 2.00000 87 -11.0717 2.00000 88 -11.0676 2.00000 89 -11.0486 2.00000 90 -11.0441 2.00000 91 -11.0422 2.00000 92 -11.0419 2.00000 93 -11.0324 2.00000 94 -11.0303 2.00000 95 -9.4915 2.00000 96 -9.3145 2.00000 97 -9.2834 2.00000 98 -9.1077 2.00000 99 -9.0617 2.00000 100 -8.8208 2.00000 101 -8.8141 2.00000 102 -8.6667 2.00000 103 -8.0857 2.00000 104 -7.9296 2.00000 105 -7.8574 2.00000 106 -7.7070 2.00000 107 -7.6957 2.00000 108 -7.6747 2.00000 109 -7.6532 2.00000 110 -7.6186 2.00000 111 -7.5950 2.00000 112 -7.5229 2.00000 113 -7.4861 2.00000 114 -7.4579 2.00000 115 -7.4451 2.00000 116 -7.4336 2.00000 117 -7.4047 2.00000 118 -7.3438 2.00000 119 -7.3310 2.00000 120 -7.3019 2.00000 121 -7.2557 2.00000 122 -7.1845 2.00000 123 -7.1736 2.00000 124 -7.0666 2.00000 125 -7.0295 2.00000 126 -6.9697 2.00000 127 -6.9635 2.00000 128 -6.8595 2.00000 129 -6.7944 2.00000 130 -6.7436 2.00000 131 -6.6568 2.00000 132 -6.6537 2.00000 133 -6.6395 2.00000 134 -6.6009 2.00000 135 -6.5674 2.00000 136 -6.5276 2.00000 137 -6.3799 2.00000 138 -6.3766 2.00000 139 -6.3389 2.00000 140 -6.2436 2.00000 141 -6.2198 2.00000 142 -6.1995 2.00000 143 -6.0973 2.00000 144 -6.0872 2.00000 145 -5.9394 2.00000 146 -5.9394 2.00000 147 -5.7500 2.00000 148 -5.7074 2.00000 149 -5.3533 2.00000 150 -5.3149 2.00000 151 -5.1798 2.00000 152 -5.1582 2.00000 153 -4.9435 2.00000 154 -4.8613 2.00000 155 -4.8566 2.00000 156 -4.8536 2.00000 157 -4.7743 2.00000 158 -4.6870 2.00000 159 -4.6311 2.00000 160 -4.5901 2.00000 161 -4.5818 2.00000 162 -4.5292 2.00000 163 -4.4450 2.00000 164 -4.4287 2.00000 165 -4.3349 2.00000 166 -4.3011 2.00000 167 -4.1392 2.00000 168 -4.1257 2.00000 169 -3.8264 2.00000 170 -3.7506 2.00000 171 -3.7384 2.00000 172 -3.7098 2.00000 173 -3.6567 2.00000 174 -3.6164 2.00000 175 -3.5416 2.00000 176 -3.5017 2.00000 177 -3.4788 2.00000 178 -3.4545 2.00000 179 -3.4255 2.00000 180 -3.3646 2.00000 181 -3.2780 2.00000 182 -3.2701 2.00000 183 -3.2473 2.00000 184 -3.2339 2.00000 185 -3.2166 2.00000 186 -3.1895 2.00000 187 -3.1891 2.00000 188 -3.1486 2.00000 189 -3.1344 2.00000 190 -3.1039 2.00000 191 -3.0732 2.00000 192 -2.9991 2.00000 193 -2.9859 2.00000 194 -2.9791 2.00000 195 -2.9131 2.00000 196 -2.8671 2.00000 197 -2.8346 2.00000 198 -2.8314 2.00000 199 -2.8240 2.00000 200 -2.7603 2.00000 201 -2.7464 2.00000 202 -2.6952 2.00000 203 -2.5846 2.00000 204 -2.5711 2.00000 205 -2.5594 2.00000 206 -2.5294 2.00000 207 -2.5239 2.00000 208 -2.5042 2.00000 209 -2.4047 2.00000 210 -2.3837 2.00000 211 -2.3269 2.00000 212 -2.2941 2.00000 213 -2.2725 2.00000 214 -2.2458 2.00000 215 -2.2300 2.00000 216 -2.2247 2.00000 217 -2.1575 2.00000 218 -2.1280 2.00000 219 -2.0834 2.00000 220 -2.0142 2.00000 221 -1.9648 2.00000 222 -1.9544 2.00000 223 -1.9092 2.00000 224 -1.7756 2.00000 225 -1.7755 2.00000 226 -1.7531 2.00000 227 -1.7420 2.00000 228 -1.7043 2.00000 229 -1.5926 2.00000 230 -1.5809 2.00000 231 -1.5542 2.00000 232 -1.5426 2.00000 233 -1.5085 2.00000 234 -1.4957 2.00000 235 -1.4109 2.00000 236 -1.3887 2.00000 237 -1.3388 2.00000 238 -1.2815 2.00000 239 -1.2644 2.00000 240 -1.2372 2.00000 241 -1.2172 2.00000 242 -1.1993 2.00000 243 -1.1973 2.00000 244 -1.1939 2.00000 245 -1.1474 2.00000 246 -1.1014 2.00000 247 -1.0927 2.00000 248 -1.0678 2.00000 249 -1.0618 2.00000 250 -1.0502 2.00000 251 -1.0442 2.00000 252 -0.9789 2.00000 253 -0.9749 2.00000 254 -0.9587 2.00000 255 -0.9517 2.00000 256 -0.9225 2.00000 257 -0.9140 2.00000 258 -0.8867 2.00000 259 -0.8810 2.00000 260 -0.8696 2.00000 261 -0.8560 2.00000 262 -0.8550 2.00000 263 -0.8429 2.00000 264 -0.8259 2.00000 265 -0.8143 2.00000 266 -0.8131 2.00000 267 -0.7460 2.00000 268 -0.7355 2.00000 269 -0.7112 2.00000 270 -0.7107 2.00000 271 -0.6659 2.00000 272 -0.6519 2.00000 273 -0.6481 2.00000 274 -0.6449 2.00000 275 -0.5732 2.00000 276 -0.5563 2.00000 277 -0.5415 2.00000 278 -0.5397 2.00000 279 -0.3647 2.00000 280 -0.3501 2.00000 281 4.6534 0.00000 282 5.7844 0.00000 283 6.0028 0.00000 284 6.2866 0.00000 285 6.4042 0.00000 286 6.5919 0.00000 287 6.6307 0.00000 288 6.7258 0.00000 289 6.8765 0.00000 290 6.9317 0.00000 291 7.0761 0.00000 292 7.1408 0.00000 293 7.1447 0.00000 294 7.2174 0.00000 295 7.3153 0.00000 296 7.3223 0.00000 297 7.3749 0.00000 298 7.4162 0.00000 299 7.6114 0.00000 300 7.6615 0.00000 301 7.6685 0.00000 302 7.6964 0.00000 303 7.7693 0.00000 304 7.7804 0.00000 305 7.7815 0.00000 306 7.8112 0.00000 307 7.8308 0.00000 308 7.9080 0.00000 309 7.9328 0.00000 310 7.9937 0.00000 311 8.0079 0.00000 312 8.0286 0.00000 313 8.0376 0.00000 314 8.0863 0.00000 315 8.1352 0.00000 316 8.1484 0.00000 317 8.1542 0.00000 318 8.1717 0.00000 319 8.2152 0.00000 320 8.2648 0.00000 321 8.2759 0.00000 322 8.2773 0.00000 323 8.3312 0.00000 324 8.4227 0.00000 325 8.4276 0.00000 326 8.4297 0.00000 327 8.4743 0.00000 328 8.4888 0.00000 329 8.5246 0.00000 330 8.6055 0.00000 331 8.6608 0.00000 332 8.6780 0.00000 333 8.6833 0.00000 334 8.6880 0.00000 335 8.7385 0.00000 336 8.7645 0.00000 337 8.7975 0.00000 338 8.7989 0.00000 339 8.9193 0.00000 340 8.9268 0.00000 341 8.9357 0.00000 342 8.9617 0.00000 343 8.9866 0.00000 344 9.0049 0.00000 345 9.0431 0.00000 346 9.0431 0.00000 347 9.1211 0.00000 348 9.1597 0.00000 349 9.1771 0.00000 350 9.2013 0.00000 351 9.2407 0.00000 352 9.2589 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9982 2.00000 2 -27.9982 2.00000 3 -27.6435 2.00000 4 -27.6435 2.00000 5 -27.5516 2.00000 6 -27.5516 2.00000 7 -27.5453 2.00000 8 -27.5453 2.00000 9 -23.4776 2.00000 10 -23.4696 2.00000 11 -23.4101 2.00000 12 -23.4052 2.00000 13 -23.1188 2.00000 14 -23.1122 2.00000 15 -23.0580 2.00000 16 -23.0544 2.00000 17 -20.0148 2.00000 18 -19.9836 2.00000 19 -19.9461 2.00000 20 -19.9102 2.00000 21 -19.7807 2.00000 22 -19.7601 2.00000 23 -19.7345 2.00000 24 -19.7323 2.00000 25 -19.6906 2.00000 26 -19.6626 2.00000 27 -19.6307 2.00000 28 -19.6301 2.00000 29 -19.5557 2.00000 30 -19.5512 2.00000 31 -19.5451 2.00000 32 -19.5332 2.00000 33 -19.5275 2.00000 34 -19.5018 2.00000 35 -19.4885 2.00000 36 -19.4874 2.00000 37 -19.3083 2.00000 38 -19.2833 2.00000 39 -19.2370 2.00000 40 -19.2286 2.00000 41 -19.2222 2.00000 42 -19.2138 2.00000 43 -19.1901 2.00000 44 -19.1850 2.00000 45 -19.1784 2.00000 46 -19.1764 2.00000 47 -19.1201 2.00000 48 -19.1169 2.00000 49 -19.0875 2.00000 50 -19.0660 2.00000 51 -18.9614 2.00000 52 -18.9248 2.00000 53 -18.9228 2.00000 54 -18.9152 2.00000 55 -18.8786 2.00000 56 -18.8614 2.00000 57 -18.8599 2.00000 58 -18.8579 2.00000 59 -18.8188 2.00000 60 -18.7990 2.00000 61 -18.7631 2.00000 62 -18.7396 2.00000 63 -13.4350 2.00000 64 -13.4350 2.00000 65 -12.8723 2.00000 66 -12.8717 2.00000 67 -12.8076 2.00000 68 -12.8070 2.00000 69 -12.7307 2.00000 70 -12.7301 2.00000 71 -11.5111 2.00000 72 -11.5107 2.00000 73 -11.5033 2.00000 74 -11.5025 2.00000 75 -11.4718 2.00000 76 -11.4716 2.00000 77 -11.1802 2.00000 78 -11.1800 2.00000 79 -11.1584 2.00000 80 -11.1582 2.00000 81 -11.1462 2.00000 82 -11.1461 2.00000 83 -11.1290 2.00000 84 -11.1287 2.00000 85 -11.0986 2.00000 86 -11.0985 2.00000 87 -11.0696 2.00000 88 -11.0696 2.00000 89 -11.0469 2.00000 90 -11.0465 2.00000 91 -11.0423 2.00000 92 -11.0421 2.00000 93 -11.0312 2.00000 94 -11.0312 2.00000 95 -9.4827 2.00000 96 -9.3354 2.00000 97 -9.2704 2.00000 98 -9.1373 2.00000 99 -9.0080 2.00000 100 -8.8723 2.00000 101 -8.7870 2.00000 102 -8.6693 2.00000 103 -8.0726 2.00000 104 -7.9544 2.00000 105 -7.8595 2.00000 106 -7.6950 2.00000 107 -7.6940 2.00000 108 -7.6729 2.00000 109 -7.6444 2.00000 110 -7.6370 2.00000 111 -7.5639 2.00000 112 -7.5532 2.00000 113 -7.4848 2.00000 114 -7.4416 2.00000 115 -7.4298 2.00000 116 -7.4286 2.00000 117 -7.3848 2.00000 118 -7.3778 2.00000 119 -7.3206 2.00000 120 -7.3107 2.00000 121 -7.2444 2.00000 122 -7.1896 2.00000 123 -7.1565 2.00000 124 -7.0882 2.00000 125 -7.0187 2.00000 126 -6.9962 2.00000 127 -6.9711 2.00000 128 -6.9311 2.00000 129 -6.7479 2.00000 130 -6.7166 2.00000 131 -6.6841 2.00000 132 -6.6516 2.00000 133 -6.6137 2.00000 134 -6.5738 2.00000 135 -6.5650 2.00000 136 -6.5266 2.00000 137 -6.4273 2.00000 138 -6.3494 2.00000 139 -6.3466 2.00000 140 -6.2385 2.00000 141 -6.2297 2.00000 142 -6.2000 2.00000 143 -6.0920 2.00000 144 -6.0897 2.00000 145 -5.9475 2.00000 146 -5.9296 2.00000 147 -5.7406 2.00000 148 -5.7169 2.00000 149 -5.3424 2.00000 150 -5.3218 2.00000 151 -5.2025 2.00000 152 -5.1542 2.00000 153 -4.9130 2.00000 154 -4.8974 2.00000 155 -4.8490 2.00000 156 -4.7967 2.00000 157 -4.7668 2.00000 158 -4.7309 2.00000 159 -4.6087 2.00000 160 -4.5899 2.00000 161 -4.5731 2.00000 162 -4.5538 2.00000 163 -4.4402 2.00000 164 -4.4305 2.00000 165 -4.3285 2.00000 166 -4.3257 2.00000 167 -4.1478 2.00000 168 -4.1208 2.00000 169 -3.8370 2.00000 170 -3.7657 2.00000 171 -3.7180 2.00000 172 -3.7058 2.00000 173 -3.6474 2.00000 174 -3.6214 2.00000 175 -3.5622 2.00000 176 -3.5209 2.00000 177 -3.4678 2.00000 178 -3.4595 2.00000 179 -3.4158 2.00000 180 -3.3854 2.00000 181 -3.2746 2.00000 182 -3.2523 2.00000 183 -3.2368 2.00000 184 -3.2271 2.00000 185 -3.1977 2.00000 186 -3.1821 2.00000 187 -3.1737 2.00000 188 -3.1730 2.00000 189 -3.1371 2.00000 190 -3.1037 2.00000 191 -3.0757 2.00000 192 -2.9948 2.00000 193 -2.9882 2.00000 194 -2.9589 2.00000 195 -2.9291 2.00000 196 -2.8922 2.00000 197 -2.8756 2.00000 198 -2.8282 2.00000 199 -2.7988 2.00000 200 -2.7401 2.00000 201 -2.7189 2.00000 202 -2.7060 2.00000 203 -2.5761 2.00000 204 -2.5641 2.00000 205 -2.5503 2.00000 206 -2.5365 2.00000 207 -2.5254 2.00000 208 -2.5097 2.00000 209 -2.4159 2.00000 210 -2.3794 2.00000 211 -2.3124 2.00000 212 -2.3102 2.00000 213 -2.2619 2.00000 214 -2.2522 2.00000 215 -2.2181 2.00000 216 -2.2106 2.00000 217 -2.1656 2.00000 218 -2.1332 2.00000 219 -2.1193 2.00000 220 -1.9999 2.00000 221 -1.9748 2.00000 222 -1.9482 2.00000 223 -1.8984 2.00000 224 -1.7855 2.00000 225 -1.7822 2.00000 226 -1.7512 2.00000 227 -1.7312 2.00000 228 -1.7208 2.00000 229 -1.5881 2.00000 230 -1.5855 2.00000 231 -1.5408 2.00000 232 -1.5362 2.00000 233 -1.5184 2.00000 234 -1.4651 2.00000 235 -1.4114 2.00000 236 -1.4026 2.00000 237 -1.3388 2.00000 238 -1.2815 2.00000 239 -1.2777 2.00000 240 -1.2286 2.00000 241 -1.2254 2.00000 242 -1.2014 2.00000 243 -1.1905 2.00000 244 -1.1754 2.00000 245 -1.1407 2.00000 246 -1.1199 2.00000 247 -1.1011 2.00000 248 -1.0899 2.00000 249 -1.0572 2.00000 250 -1.0299 2.00000 251 -1.0232 2.00000 252 -1.0139 2.00000 253 -0.9855 2.00000 254 -0.9652 2.00000 255 -0.9372 2.00000 256 -0.9272 2.00000 257 -0.9251 2.00000 258 -0.8986 2.00000 259 -0.8932 2.00000 260 -0.8664 2.00000 261 -0.8633 2.00000 262 -0.8259 2.00000 263 -0.8238 2.00000 264 -0.8043 2.00000 265 -0.7958 2.00000 266 -0.7813 2.00000 267 -0.7733 2.00000 268 -0.7434 2.00000 269 -0.7230 2.00000 270 -0.7224 2.00000 271 -0.6840 2.00000 272 -0.6569 2.00000 273 -0.6551 2.00000 274 -0.6365 2.00000 275 -0.5773 2.00000 276 -0.5657 2.00000 277 -0.5614 2.00000 278 -0.4853 2.00000 279 -0.3734 2.00000 280 -0.3618 2.00000 281 5.0016 0.00000 282 5.1801 0.00000 283 6.1044 0.00000 284 6.1871 0.00000 285 6.4199 0.00000 286 6.6073 0.00000 287 6.6457 0.00000 288 6.7869 0.00000 289 6.9289 0.00000 290 7.0388 0.00000 291 7.1091 0.00000 292 7.1980 0.00000 293 7.2773 0.00000 294 7.2970 0.00000 295 7.3175 0.00000 296 7.3648 0.00000 297 7.3880 0.00000 298 7.4974 0.00000 299 7.5601 0.00000 300 7.5666 0.00000 301 7.6321 0.00000 302 7.6356 0.00000 303 7.7146 0.00000 304 7.7684 0.00000 305 7.7745 0.00000 306 7.8000 0.00000 307 7.8848 0.00000 308 7.9099 0.00000 309 7.9141 0.00000 310 7.9542 0.00000 311 7.9661 0.00000 312 8.0025 0.00000 313 8.0341 0.00000 314 8.0455 0.00000 315 8.0873 0.00000 316 8.0962 0.00000 317 8.1434 0.00000 318 8.1906 0.00000 319 8.2194 0.00000 320 8.2476 0.00000 321 8.3033 0.00000 322 8.3144 0.00000 323 8.3514 0.00000 324 8.3997 0.00000 325 8.4414 0.00000 326 8.4513 0.00000 327 8.4816 0.00000 328 8.4867 0.00000 329 8.5273 0.00000 330 8.5391 0.00000 331 8.5766 0.00000 332 8.6428 0.00000 333 8.6495 0.00000 334 8.7129 0.00000 335 8.7284 0.00000 336 8.7960 0.00000 337 8.7999 0.00000 338 8.8460 0.00000 339 8.8638 0.00000 340 8.9426 0.00000 341 8.9474 0.00000 342 8.9801 0.00000 343 8.9803 0.00000 344 9.0151 0.00000 345 9.0245 0.00000 346 9.0350 0.00000 347 9.1360 0.00000 348 9.1782 0.00000 349 9.1956 0.00000 350 9.2064 0.00000 351 9.2342 0.00000 352 9.2568 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9982 2.00000 2 -27.9982 2.00000 3 -27.6435 2.00000 4 -27.6435 2.00000 5 -27.5516 2.00000 6 -27.5516 2.00000 7 -27.5453 2.00000 8 -27.5452 2.00000 9 -23.4768 2.00000 10 -23.4704 2.00000 11 -23.4110 2.00000 12 -23.4044 2.00000 13 -23.1193 2.00000 14 -23.1117 2.00000 15 -23.0575 2.00000 16 -23.0550 2.00000 17 -20.0154 2.00000 18 -19.9830 2.00000 19 -19.9463 2.00000 20 -19.9099 2.00000 21 -19.7785 2.00000 22 -19.7603 2.00000 23 -19.7359 2.00000 24 -19.7334 2.00000 25 -19.6911 2.00000 26 -19.6613 2.00000 27 -19.6326 2.00000 28 -19.6306 2.00000 29 -19.5527 2.00000 30 -19.5524 2.00000 31 -19.5504 2.00000 32 -19.5312 2.00000 33 -19.5239 2.00000 34 -19.5043 2.00000 35 -19.4887 2.00000 36 -19.4863 2.00000 37 -19.3044 2.00000 38 -19.2856 2.00000 39 -19.2427 2.00000 40 -19.2256 2.00000 41 -19.2232 2.00000 42 -19.2150 2.00000 43 -19.1923 2.00000 44 -19.1801 2.00000 45 -19.1786 2.00000 46 -19.1779 2.00000 47 -19.1210 2.00000 48 -19.1117 2.00000 49 -19.0833 2.00000 50 -19.0726 2.00000 51 -18.9618 2.00000 52 -18.9239 2.00000 53 -18.9231 2.00000 54 -18.9161 2.00000 55 -18.8792 2.00000 56 -18.8604 2.00000 57 -18.8593 2.00000 58 -18.8586 2.00000 59 -18.8189 2.00000 60 -18.7990 2.00000 61 -18.7633 2.00000 62 -18.7397 2.00000 63 -13.4358 2.00000 64 -13.4342 2.00000 65 -12.8744 2.00000 66 -12.8697 2.00000 67 -12.8081 2.00000 68 -12.8061 2.00000 69 -12.7321 2.00000 70 -12.7288 2.00000 71 -11.5115 2.00000 72 -11.5105 2.00000 73 -11.5032 2.00000 74 -11.5026 2.00000 75 -11.4718 2.00000 76 -11.4716 2.00000 77 -11.1821 2.00000 78 -11.1774 2.00000 79 -11.1579 2.00000 80 -11.1535 2.00000 81 -11.1531 2.00000 82 -11.1469 2.00000 83 -11.1300 2.00000 84 -11.1254 2.00000 85 -11.1003 2.00000 86 -11.0982 2.00000 87 -11.0720 2.00000 88 -11.0673 2.00000 89 -11.0491 2.00000 90 -11.0435 2.00000 91 -11.0430 2.00000 92 -11.0414 2.00000 93 -11.0324 2.00000 94 -11.0303 2.00000 95 -9.4910 2.00000 96 -9.3087 2.00000 97 -9.2744 2.00000 98 -9.1235 2.00000 99 -9.0340 2.00000 100 -8.8593 2.00000 101 -8.8494 2.00000 102 -8.6152 2.00000 103 -8.0774 2.00000 104 -7.9435 2.00000 105 -7.8648 2.00000 106 -7.7258 2.00000 107 -7.6908 2.00000 108 -7.6702 2.00000 109 -7.6449 2.00000 110 -7.6183 2.00000 111 -7.6165 2.00000 112 -7.4931 2.00000 113 -7.4615 2.00000 114 -7.4551 2.00000 115 -7.4387 2.00000 116 -7.4263 2.00000 117 -7.3936 2.00000 118 -7.3544 2.00000 119 -7.3172 2.00000 120 -7.2989 2.00000 121 -7.2427 2.00000 122 -7.2203 2.00000 123 -7.1966 2.00000 124 -7.0891 2.00000 125 -7.0223 2.00000 126 -6.9719 2.00000 127 -6.9569 2.00000 128 -6.8912 2.00000 129 -6.8240 2.00000 130 -6.7507 2.00000 131 -6.6433 2.00000 132 -6.6323 2.00000 133 -6.6179 2.00000 134 -6.5688 2.00000 135 -6.5407 2.00000 136 -6.5404 2.00000 137 -6.4235 2.00000 138 -6.3713 2.00000 139 -6.3465 2.00000 140 -6.2346 2.00000 141 -6.2277 2.00000 142 -6.1934 2.00000 143 -6.1014 2.00000 144 -6.0837 2.00000 145 -5.9576 2.00000 146 -5.9173 2.00000 147 -5.7315 2.00000 148 -5.7264 2.00000 149 -5.3710 2.00000 150 -5.2735 2.00000 151 -5.2258 2.00000 152 -5.1507 2.00000 153 -4.9407 2.00000 154 -4.8960 2.00000 155 -4.8101 2.00000 156 -4.7905 2.00000 157 -4.7862 2.00000 158 -4.6850 2.00000 159 -4.6600 2.00000 160 -4.5772 2.00000 161 -4.5588 2.00000 162 -4.5501 2.00000 163 -4.5094 2.00000 164 -4.3721 2.00000 165 -4.3428 2.00000 166 -4.3321 2.00000 167 -4.1528 2.00000 168 -4.1157 2.00000 169 -3.8523 2.00000 170 -3.7413 2.00000 171 -3.7387 2.00000 172 -3.6991 2.00000 173 -3.6482 2.00000 174 -3.6412 2.00000 175 -3.5231 2.00000 176 -3.5120 2.00000 177 -3.4989 2.00000 178 -3.4298 2.00000 179 -3.4124 2.00000 180 -3.4073 2.00000 181 -3.2955 2.00000 182 -3.2729 2.00000 183 -3.2379 2.00000 184 -3.2215 2.00000 185 -3.2014 2.00000 186 -3.1776 2.00000 187 -3.1707 2.00000 188 -3.1605 2.00000 189 -3.1091 2.00000 190 -3.1017 2.00000 191 -3.0836 2.00000 192 -3.0198 2.00000 193 -3.0047 2.00000 194 -2.9445 2.00000 195 -2.9148 2.00000 196 -2.8852 2.00000 197 -2.8611 2.00000 198 -2.8150 2.00000 199 -2.7929 2.00000 200 -2.7383 2.00000 201 -2.7328 2.00000 202 -2.6870 2.00000 203 -2.5849 2.00000 204 -2.5733 2.00000 205 -2.5575 2.00000 206 -2.5431 2.00000 207 -2.5259 2.00000 208 -2.4924 2.00000 209 -2.4277 2.00000 210 -2.3776 2.00000 211 -2.3316 2.00000 212 -2.2741 2.00000 213 -2.2723 2.00000 214 -2.2620 2.00000 215 -2.2074 2.00000 216 -2.2039 2.00000 217 -2.1995 2.00000 218 -2.1113 2.00000 219 -2.0745 2.00000 220 -2.0279 2.00000 221 -1.9602 2.00000 222 -1.9578 2.00000 223 -1.9119 2.00000 224 -1.7969 2.00000 225 -1.7729 2.00000 226 -1.7701 2.00000 227 -1.7504 2.00000 228 -1.7068 2.00000 229 -1.5940 2.00000 230 -1.5702 2.00000 231 -1.5450 2.00000 232 -1.5243 2.00000 233 -1.5240 2.00000 234 -1.4592 2.00000 235 -1.4091 2.00000 236 -1.3973 2.00000 237 -1.3521 2.00000 238 -1.2786 2.00000 239 -1.2688 2.00000 240 -1.2604 2.00000 241 -1.2374 2.00000 242 -1.2029 2.00000 243 -1.1827 2.00000 244 -1.1795 2.00000 245 -1.1409 2.00000 246 -1.1219 2.00000 247 -1.0804 2.00000 248 -1.0742 2.00000 249 -1.0661 2.00000 250 -1.0451 2.00000 251 -1.0205 2.00000 252 -1.0056 2.00000 253 -0.9646 2.00000 254 -0.9600 2.00000 255 -0.9554 2.00000 256 -0.9147 2.00000 257 -0.9117 2.00000 258 -0.8960 2.00000 259 -0.8929 2.00000 260 -0.8887 2.00000 261 -0.8778 2.00000 262 -0.8413 2.00000 263 -0.8385 2.00000 264 -0.8095 2.00000 265 -0.7914 2.00000 266 -0.7750 2.00000 267 -0.7738 2.00000 268 -0.7185 2.00000 269 -0.7164 2.00000 270 -0.7013 2.00000 271 -0.6855 2.00000 272 -0.6792 2.00000 273 -0.6557 2.00000 274 -0.6367 2.00000 275 -0.5878 2.00000 276 -0.5649 2.00000 277 -0.5616 2.00000 278 -0.4925 2.00000 279 -0.3698 2.00000 280 -0.3534 2.00000 281 5.1827 0.00000 282 5.3978 0.00000 283 5.4487 0.00000 284 5.9796 0.00000 285 6.5486 0.00000 286 6.6583 0.00000 287 6.8780 0.00000 288 6.9454 0.00000 289 6.9570 0.00000 290 7.1034 0.00000 291 7.1172 0.00000 292 7.1426 0.00000 293 7.2746 0.00000 294 7.3493 0.00000 295 7.3770 0.00000 296 7.3788 0.00000 297 7.4035 0.00000 298 7.4494 0.00000 299 7.4518 0.00000 300 7.5433 0.00000 301 7.5739 0.00000 302 7.7408 0.00000 303 7.7411 0.00000 304 7.7594 0.00000 305 7.7948 0.00000 306 7.8391 0.00000 307 7.8392 0.00000 308 7.9092 0.00000 309 7.9186 0.00000 310 7.9418 0.00000 311 7.9680 0.00000 312 7.9816 0.00000 313 8.0359 0.00000 314 8.0505 0.00000 315 8.0695 0.00000 316 8.0895 0.00000 317 8.1380 0.00000 318 8.1404 0.00000 319 8.1800 0.00000 320 8.2425 0.00000 321 8.2493 0.00000 322 8.2569 0.00000 323 8.4068 0.00000 324 8.4085 0.00000 325 8.4327 0.00000 326 8.4514 0.00000 327 8.4852 0.00000 328 8.4995 0.00000 329 8.5686 0.00000 330 8.5772 0.00000 331 8.6228 0.00000 332 8.6941 0.00000 333 8.6963 0.00000 334 8.7430 0.00000 335 8.7450 0.00000 336 8.7775 0.00000 337 8.7857 0.00000 338 8.8059 0.00000 339 8.8204 0.00000 340 8.8428 0.00000 341 8.9002 0.00000 342 8.9005 0.00000 343 8.9238 0.00000 344 9.0296 0.00000 345 9.0539 0.00000 346 9.0571 0.00000 347 9.0609 0.00000 348 9.0990 0.00000 349 9.1319 0.00000 350 9.2084 0.00000 351 9.2349 0.00000 352 9.2408 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9982 2.00000 2 -27.9982 2.00000 3 -27.6435 2.00000 4 -27.6434 2.00000 5 -27.5516 2.00000 6 -27.5516 2.00000 7 -27.5453 2.00000 8 -27.5452 2.00000 9 -23.4781 2.00000 10 -23.4685 2.00000 11 -23.4091 2.00000 12 -23.4059 2.00000 13 -23.1185 2.00000 14 -23.1131 2.00000 15 -23.0587 2.00000 16 -23.0539 2.00000 17 -20.0227 2.00000 18 -19.9926 2.00000 19 -19.9397 2.00000 20 -19.9000 2.00000 21 -19.7771 2.00000 22 -19.7684 2.00000 23 -19.7303 2.00000 24 -19.7288 2.00000 25 -19.6839 2.00000 26 -19.6692 2.00000 27 -19.6303 2.00000 28 -19.6270 2.00000 29 -19.5587 2.00000 30 -19.5511 2.00000 31 -19.5486 2.00000 32 -19.5473 2.00000 33 -19.5262 2.00000 34 -19.4929 2.00000 35 -19.4860 2.00000 36 -19.4808 2.00000 37 -19.3074 2.00000 38 -19.2799 2.00000 39 -19.2330 2.00000 40 -19.2324 2.00000 41 -19.2193 2.00000 42 -19.2123 2.00000 43 -19.1907 2.00000 44 -19.1879 2.00000 45 -19.1785 2.00000 46 -19.1657 2.00000 47 -19.1210 2.00000 48 -19.1126 2.00000 49 -19.1024 2.00000 50 -19.0654 2.00000 51 -18.9609 2.00000 52 -18.9272 2.00000 53 -18.9234 2.00000 54 -18.9176 2.00000 55 -18.8782 2.00000 56 -18.8620 2.00000 57 -18.8615 2.00000 58 -18.8611 2.00000 59 -18.8181 2.00000 60 -18.7982 2.00000 61 -18.7629 2.00000 62 -18.7395 2.00000 63 -13.4381 2.00000 64 -13.4376 2.00000 65 -12.8767 2.00000 66 -12.8715 2.00000 67 -12.7989 2.00000 68 -12.7979 2.00000 69 -12.7323 2.00000 70 -12.7281 2.00000 71 -11.5119 2.00000 72 -11.5112 2.00000 73 -11.5042 2.00000 74 -11.5023 2.00000 75 -11.4750 2.00000 76 -11.4744 2.00000 77 -11.1828 2.00000 78 -11.1777 2.00000 79 -11.1588 2.00000 80 -11.1528 2.00000 81 -11.1523 2.00000 82 -11.1474 2.00000 83 -11.1306 2.00000 84 -11.1267 2.00000 85 -11.1006 2.00000 86 -11.0971 2.00000 87 -11.0719 2.00000 88 -11.0674 2.00000 89 -11.0477 2.00000 90 -11.0444 2.00000 91 -11.0437 2.00000 92 -11.0420 2.00000 93 -11.0326 2.00000 94 -11.0299 2.00000 95 -9.4536 2.00000 96 -9.2620 2.00000 97 -9.2420 2.00000 98 -9.0904 2.00000 99 -9.0589 2.00000 100 -8.8878 2.00000 101 -8.8838 2.00000 102 -8.7248 2.00000 103 -8.0480 2.00000 104 -7.9764 2.00000 105 -7.9176 2.00000 106 -7.7035 2.00000 107 -7.6984 2.00000 108 -7.6802 2.00000 109 -7.6505 2.00000 110 -7.6148 2.00000 111 -7.5962 2.00000 112 -7.5116 2.00000 113 -7.4973 2.00000 114 -7.4557 2.00000 115 -7.4426 2.00000 116 -7.4202 2.00000 117 -7.3955 2.00000 118 -7.3398 2.00000 119 -7.3100 2.00000 120 -7.2888 2.00000 121 -7.2860 2.00000 122 -7.1906 2.00000 123 -7.1465 2.00000 124 -7.0873 2.00000 125 -7.0376 2.00000 126 -6.9342 2.00000 127 -6.9145 2.00000 128 -6.9019 2.00000 129 -6.7493 2.00000 130 -6.7333 2.00000 131 -6.6825 2.00000 132 -6.6539 2.00000 133 -6.5934 2.00000 134 -6.5918 2.00000 135 -6.5594 2.00000 136 -6.5153 2.00000 137 -6.4047 2.00000 138 -6.3440 2.00000 139 -6.2856 2.00000 140 -6.2792 2.00000 141 -6.2686 2.00000 142 -6.1628 2.00000 143 -6.1346 2.00000 144 -6.1328 2.00000 145 -5.9479 2.00000 146 -5.9290 2.00000 147 -5.7461 2.00000 148 -5.7042 2.00000 149 -5.3602 2.00000 150 -5.2863 2.00000 151 -5.1598 2.00000 152 -5.1357 2.00000 153 -4.9779 2.00000 154 -4.8806 2.00000 155 -4.8351 2.00000 156 -4.8187 2.00000 157 -4.7957 2.00000 158 -4.6696 2.00000 159 -4.6527 2.00000 160 -4.6105 2.00000 161 -4.5824 2.00000 162 -4.5624 2.00000 163 -4.4681 2.00000 164 -4.3668 2.00000 165 -4.3118 2.00000 166 -4.2740 2.00000 167 -4.2290 2.00000 168 -4.2017 2.00000 169 -3.8161 2.00000 170 -3.8076 2.00000 171 -3.7756 2.00000 172 -3.6660 2.00000 173 -3.6110 2.00000 174 -3.5818 2.00000 175 -3.5111 2.00000 176 -3.4662 2.00000 177 -3.4068 2.00000 178 -3.3655 2.00000 179 -3.3593 2.00000 180 -3.3121 2.00000 181 -3.3008 2.00000 182 -3.2714 2.00000 183 -3.2125 2.00000 184 -3.2045 2.00000 185 -3.1964 2.00000 186 -3.1934 2.00000 187 -3.1528 2.00000 188 -3.1517 2.00000 189 -3.1289 2.00000 190 -3.1199 2.00000 191 -3.0762 2.00000 192 -3.0502 2.00000 193 -3.0471 2.00000 194 -2.9764 2.00000 195 -2.9467 2.00000 196 -2.9231 2.00000 197 -2.8954 2.00000 198 -2.8726 2.00000 199 -2.8118 2.00000 200 -2.7752 2.00000 201 -2.7483 2.00000 202 -2.6702 2.00000 203 -2.6299 2.00000 204 -2.6128 2.00000 205 -2.6108 2.00000 206 -2.6012 2.00000 207 -2.5355 2.00000 208 -2.5224 2.00000 209 -2.4003 2.00000 210 -2.3870 2.00000 211 -2.3293 2.00000 212 -2.3144 2.00000 213 -2.2458 2.00000 214 -2.2420 2.00000 215 -2.2051 2.00000 216 -2.1886 2.00000 217 -2.1494 2.00000 218 -2.0340 2.00000 219 -2.0149 2.00000 220 -2.0074 2.00000 221 -1.9629 2.00000 222 -1.9488 2.00000 223 -1.8684 2.00000 224 -1.7864 2.00000 225 -1.7599 2.00000 226 -1.7560 2.00000 227 -1.7496 2.00000 228 -1.7432 2.00000 229 -1.5645 2.00000 230 -1.5601 2.00000 231 -1.5417 2.00000 232 -1.5399 2.00000 233 -1.5174 2.00000 234 -1.4838 2.00000 235 -1.4334 2.00000 236 -1.4106 2.00000 237 -1.3402 2.00000 238 -1.3078 2.00000 239 -1.2751 2.00000 240 -1.2369 2.00000 241 -1.2084 2.00000 242 -1.1977 2.00000 243 -1.1841 2.00000 244 -1.1803 2.00000 245 -1.1502 2.00000 246 -1.1168 2.00000 247 -1.0883 2.00000 248 -1.0708 2.00000 249 -1.0511 2.00000 250 -1.0383 2.00000 251 -1.0065 2.00000 252 -0.9976 2.00000 253 -0.9736 2.00000 254 -0.9495 2.00000 255 -0.9432 2.00000 256 -0.9319 2.00000 257 -0.9147 2.00000 258 -0.9131 2.00000 259 -0.9004 2.00000 260 -0.8967 2.00000 261 -0.8668 2.00000 262 -0.8632 2.00000 263 -0.8496 2.00000 264 -0.8313 2.00000 265 -0.8120 2.00000 266 -0.7957 2.00000 267 -0.7539 2.00000 268 -0.7528 2.00000 269 -0.7386 2.00000 270 -0.7243 2.00000 271 -0.7239 2.00000 272 -0.6617 2.00000 273 -0.6527 2.00000 274 -0.6467 2.00000 275 -0.5749 2.00000 276 -0.5670 2.00000 277 -0.5543 2.00000 278 -0.5337 2.00000 279 -0.3681 2.00000 280 -0.3423 2.00000 281 5.2198 0.00000 282 5.4666 0.00000 283 6.2240 0.00000 284 6.2296 0.00000 285 6.3504 0.00000 286 6.4410 0.00000 287 6.5670 0.00000 288 6.7738 0.00000 289 6.7999 0.00000 290 6.8798 0.00000 291 7.0268 0.00000 292 7.0685 0.00000 293 7.1224 0.00000 294 7.1427 0.00000 295 7.2719 0.00000 296 7.3201 0.00000 297 7.3297 0.00000 298 7.3535 0.00000 299 7.3757 0.00000 300 7.6100 0.00000 301 7.6192 0.00000 302 7.6300 0.00000 303 7.7296 0.00000 304 7.7670 0.00000 305 7.7813 0.00000 306 7.8282 0.00000 307 7.8735 0.00000 308 7.9317 0.00000 309 7.9569 0.00000 310 8.0435 0.00000 311 8.0452 0.00000 312 8.0569 0.00000 313 8.0777 0.00000 314 8.0831 0.00000 315 8.1188 0.00000 316 8.1779 0.00000 317 8.2230 0.00000 318 8.2430 0.00000 319 8.2438 0.00000 320 8.2848 0.00000 321 8.3337 0.00000 322 8.3882 0.00000 323 8.3949 0.00000 324 8.4051 0.00000 325 8.4920 0.00000 326 8.5202 0.00000 327 8.5376 0.00000 328 8.5508 0.00000 329 8.5511 0.00000 330 8.5804 0.00000 331 8.5926 0.00000 332 8.7491 0.00000 333 8.7564 0.00000 334 8.7678 0.00000 335 8.7876 0.00000 336 8.7879 0.00000 337 8.8229 0.00000 338 8.8765 0.00000 339 8.8825 0.00000 340 8.9052 0.00000 341 8.9140 0.00000 342 8.9309 0.00000 343 8.9823 0.00000 344 8.9957 0.00000 345 9.0840 0.00000 346 9.0858 0.00000 347 9.0975 0.00000 348 9.1218 0.00000 349 9.1295 0.00000 350 9.1311 0.00000 351 9.2340 0.00000 352 9.2774 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9982 2.00000 2 -27.9982 2.00000 3 -27.6435 2.00000 4 -27.6435 2.00000 5 -27.5516 2.00000 6 -27.5516 2.00000 7 -27.5453 2.00000 8 -27.5453 2.00000 9 -23.4773 2.00000 10 -23.4694 2.00000 11 -23.4100 2.00000 12 -23.4050 2.00000 13 -23.1191 2.00000 14 -23.1125 2.00000 15 -23.0582 2.00000 16 -23.0545 2.00000 17 -20.0225 2.00000 18 -19.9930 2.00000 19 -19.9397 2.00000 20 -19.9005 2.00000 21 -19.7748 2.00000 22 -19.7674 2.00000 23 -19.7320 2.00000 24 -19.7310 2.00000 25 -19.6824 2.00000 26 -19.6697 2.00000 27 -19.6302 2.00000 28 -19.6288 2.00000 29 -19.5595 2.00000 30 -19.5535 2.00000 31 -19.5483 2.00000 32 -19.5449 2.00000 33 -19.5251 2.00000 34 -19.4932 2.00000 35 -19.4897 2.00000 36 -19.4775 2.00000 37 -19.3040 2.00000 38 -19.2829 2.00000 39 -19.2369 2.00000 40 -19.2283 2.00000 41 -19.2209 2.00000 42 -19.2136 2.00000 43 -19.1913 2.00000 44 -19.1873 2.00000 45 -19.1776 2.00000 46 -19.1678 2.00000 47 -19.1168 2.00000 48 -19.1154 2.00000 49 -19.0950 2.00000 50 -19.0709 2.00000 51 -18.9623 2.00000 52 -18.9274 2.00000 53 -18.9225 2.00000 54 -18.9179 2.00000 55 -18.8788 2.00000 56 -18.8621 2.00000 57 -18.8617 2.00000 58 -18.8598 2.00000 59 -18.8183 2.00000 60 -18.7983 2.00000 61 -18.7630 2.00000 62 -18.7397 2.00000 63 -13.4380 2.00000 64 -13.4377 2.00000 65 -12.8744 2.00000 66 -12.8740 2.00000 67 -12.7987 2.00000 68 -12.7981 2.00000 69 -12.7301 2.00000 70 -12.7300 2.00000 71 -11.5119 2.00000 72 -11.5115 2.00000 73 -11.5036 2.00000 74 -11.5028 2.00000 75 -11.4748 2.00000 76 -11.4746 2.00000 77 -11.1806 2.00000 78 -11.1806 2.00000 79 -11.1585 2.00000 80 -11.1581 2.00000 81 -11.1463 2.00000 82 -11.1462 2.00000 83 -11.1302 2.00000 84 -11.1299 2.00000 85 -11.0985 2.00000 86 -11.0985 2.00000 87 -11.0696 2.00000 88 -11.0695 2.00000 89 -11.0462 2.00000 90 -11.0460 2.00000 91 -11.0431 2.00000 92 -11.0430 2.00000 93 -11.0312 2.00000 94 -11.0310 2.00000 95 -9.4538 2.00000 96 -9.2613 2.00000 97 -9.2403 2.00000 98 -9.0845 2.00000 99 -9.0601 2.00000 100 -8.8982 2.00000 101 -8.8842 2.00000 102 -8.7208 2.00000 103 -8.0462 2.00000 104 -7.9792 2.00000 105 -7.9156 2.00000 106 -7.7094 2.00000 107 -7.7091 2.00000 108 -7.6616 2.00000 109 -7.6485 2.00000 110 -7.6123 2.00000 111 -7.5756 2.00000 112 -7.5691 2.00000 113 -7.5154 2.00000 114 -7.4405 2.00000 115 -7.4207 2.00000 116 -7.3931 2.00000 117 -7.3817 2.00000 118 -7.3658 2.00000 119 -7.3035 2.00000 120 -7.2852 2.00000 121 -7.2770 2.00000 122 -7.1949 2.00000 123 -7.1595 2.00000 124 -7.0842 2.00000 125 -7.0578 2.00000 126 -6.9257 2.00000 127 -6.9034 2.00000 128 -6.8936 2.00000 129 -6.7720 2.00000 130 -6.7328 2.00000 131 -6.6889 2.00000 132 -6.6802 2.00000 133 -6.5908 2.00000 134 -6.5598 2.00000 135 -6.5509 2.00000 136 -6.5423 2.00000 137 -6.3871 2.00000 138 -6.3082 2.00000 139 -6.3046 2.00000 140 -6.2913 2.00000 141 -6.2650 2.00000 142 -6.1555 2.00000 143 -6.1505 2.00000 144 -6.1327 2.00000 145 -5.9430 2.00000 146 -5.9322 2.00000 147 -5.7339 2.00000 148 -5.7175 2.00000 149 -5.3354 2.00000 150 -5.2961 2.00000 151 -5.1645 2.00000 152 -5.1577 2.00000 153 -4.9324 2.00000 154 -4.9320 2.00000 155 -4.8283 2.00000 156 -4.7981 2.00000 157 -4.7617 2.00000 158 -4.7325 2.00000 159 -4.6183 2.00000 160 -4.5980 2.00000 161 -4.5970 2.00000 162 -4.5699 2.00000 163 -4.4300 2.00000 164 -4.4197 2.00000 165 -4.3104 2.00000 166 -4.2808 2.00000 167 -4.2344 2.00000 168 -4.1959 2.00000 169 -3.8212 2.00000 170 -3.8120 2.00000 171 -3.7685 2.00000 172 -3.6534 2.00000 173 -3.6014 2.00000 174 -3.5980 2.00000 175 -3.5214 2.00000 176 -3.4517 2.00000 177 -3.3886 2.00000 178 -3.3568 2.00000 179 -3.3533 2.00000 180 -3.3410 2.00000 181 -3.3188 2.00000 182 -3.2554 2.00000 183 -3.2315 2.00000 184 -3.2172 2.00000 185 -3.1970 2.00000 186 -3.1794 2.00000 187 -3.1671 2.00000 188 -3.1348 2.00000 189 -3.1188 2.00000 190 -3.1060 2.00000 191 -3.0746 2.00000 192 -3.0611 2.00000 193 -3.0414 2.00000 194 -2.9604 2.00000 195 -2.9408 2.00000 196 -2.9202 2.00000 197 -2.8811 2.00000 198 -2.8660 2.00000 199 -2.7864 2.00000 200 -2.7817 2.00000 201 -2.7465 2.00000 202 -2.7397 2.00000 203 -2.6334 2.00000 204 -2.6293 2.00000 205 -2.6061 2.00000 206 -2.5825 2.00000 207 -2.5376 2.00000 208 -2.5281 2.00000 209 -2.3929 2.00000 210 -2.3608 2.00000 211 -2.3280 2.00000 212 -2.3102 2.00000 213 -2.2588 2.00000 214 -2.2508 2.00000 215 -2.1894 2.00000 216 -2.1815 2.00000 217 -2.1661 2.00000 218 -2.0497 2.00000 219 -2.0430 2.00000 220 -1.9736 2.00000 221 -1.9567 2.00000 222 -1.9553 2.00000 223 -1.8752 2.00000 224 -1.7777 2.00000 225 -1.7746 2.00000 226 -1.7655 2.00000 227 -1.7568 2.00000 228 -1.7433 2.00000 229 -1.5692 2.00000 230 -1.5529 2.00000 231 -1.5465 2.00000 232 -1.5363 2.00000 233 -1.4928 2.00000 234 -1.4790 2.00000 235 -1.4379 2.00000 236 -1.4030 2.00000 237 -1.3436 2.00000 238 -1.3190 2.00000 239 -1.2731 2.00000 240 -1.2323 2.00000 241 -1.2114 2.00000 242 -1.1965 2.00000 243 -1.1878 2.00000 244 -1.1795 2.00000 245 -1.1335 2.00000 246 -1.1315 2.00000 247 -1.1006 2.00000 248 -1.0575 2.00000 249 -1.0569 2.00000 250 -1.0290 2.00000 251 -1.0058 2.00000 252 -0.9933 2.00000 253 -0.9891 2.00000 254 -0.9863 2.00000 255 -0.9484 2.00000 256 -0.9372 2.00000 257 -0.9104 2.00000 258 -0.8985 2.00000 259 -0.8967 2.00000 260 -0.8819 2.00000 261 -0.8593 2.00000 262 -0.8440 2.00000 263 -0.8250 2.00000 264 -0.8184 2.00000 265 -0.8044 2.00000 266 -0.7936 2.00000 267 -0.7899 2.00000 268 -0.7637 2.00000 269 -0.7272 2.00000 270 -0.7266 2.00000 271 -0.7149 2.00000 272 -0.6808 2.00000 273 -0.6559 2.00000 274 -0.6493 2.00000 275 -0.5995 2.00000 276 -0.5788 2.00000 277 -0.5646 2.00000 278 -0.4812 2.00000 279 -0.3692 2.00000 280 -0.3598 2.00000 281 5.3881 0.00000 282 5.6984 0.00000 283 5.8000 0.00000 284 5.8766 0.00000 285 6.4078 0.00000 286 6.4753 0.00000 287 6.6175 0.00000 288 6.7487 0.00000 289 6.7583 0.00000 290 6.9037 0.00000 291 7.0941 0.00000 292 7.1033 0.00000 293 7.1675 0.00000 294 7.2723 0.00000 295 7.2966 0.00000 296 7.3700 0.00000 297 7.3718 0.00000 298 7.4656 0.00000 299 7.5141 0.00000 300 7.5211 0.00000 301 7.5901 0.00000 302 7.6501 0.00000 303 7.6542 0.00000 304 7.7941 0.00000 305 7.8310 0.00000 306 7.8352 0.00000 307 7.8889 0.00000 308 7.9138 0.00000 309 7.9204 0.00000 310 7.9550 0.00000 311 8.0339 0.00000 312 8.0341 0.00000 313 8.0616 0.00000 314 8.1119 0.00000 315 8.1235 0.00000 316 8.1637 0.00000 317 8.2000 0.00000 318 8.2055 0.00000 319 8.2552 0.00000 320 8.2575 0.00000 321 8.3691 0.00000 322 8.3736 0.00000 323 8.4049 0.00000 324 8.4190 0.00000 325 8.4668 0.00000 326 8.4690 0.00000 327 8.5113 0.00000 328 8.5226 0.00000 329 8.5451 0.00000 330 8.5753 0.00000 331 8.6337 0.00000 332 8.6408 0.00000 333 8.6783 0.00000 334 8.7076 0.00000 335 8.7633 0.00000 336 8.7963 0.00000 337 8.8136 0.00000 338 8.8137 0.00000 339 8.8479 0.00000 340 8.9260 0.00000 341 8.9428 0.00000 342 8.9913 0.00000 343 9.0441 0.00000 344 9.0460 0.00000 345 9.0897 0.00000 346 9.1032 0.00000 347 9.1500 0.00000 348 9.1608 0.00000 349 9.1663 0.00000 350 9.1859 0.00000 351 9.1964 0.00000 352 9.2749 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9982 2.00000 2 -27.9982 2.00000 3 -27.6435 2.00000 4 -27.6435 2.00000 5 -27.5516 2.00000 6 -27.5516 2.00000 7 -27.5453 2.00000 8 -27.5452 2.00000 9 -23.4765 2.00000 10 -23.4702 2.00000 11 -23.4109 2.00000 12 -23.4042 2.00000 13 -23.1197 2.00000 14 -23.1120 2.00000 15 -23.0577 2.00000 16 -23.0551 2.00000 17 -20.0231 2.00000 18 -19.9922 2.00000 19 -19.9400 2.00000 20 -19.9000 2.00000 21 -19.7725 2.00000 22 -19.7681 2.00000 23 -19.7353 2.00000 24 -19.7312 2.00000 25 -19.6798 2.00000 26 -19.6702 2.00000 27 -19.6308 2.00000 28 -19.6295 2.00000 29 -19.5586 2.00000 30 -19.5543 2.00000 31 -19.5527 2.00000 32 -19.5400 2.00000 33 -19.5249 2.00000 34 -19.4964 2.00000 35 -19.4896 2.00000 36 -19.4751 2.00000 37 -19.2999 2.00000 38 -19.2851 2.00000 39 -19.2427 2.00000 40 -19.2233 2.00000 41 -19.2231 2.00000 42 -19.2144 2.00000 43 -19.1938 2.00000 44 -19.1824 2.00000 45 -19.1779 2.00000 46 -19.1709 2.00000 47 -19.1198 2.00000 48 -19.1065 2.00000 49 -19.0922 2.00000 50 -19.0761 2.00000 51 -18.9615 2.00000 52 -18.9273 2.00000 53 -18.9236 2.00000 54 -18.9184 2.00000 55 -18.8795 2.00000 56 -18.8627 2.00000 57 -18.8603 2.00000 58 -18.8593 2.00000 59 -18.8182 2.00000 60 -18.7984 2.00000 61 -18.7631 2.00000 62 -18.7398 2.00000 63 -13.4385 2.00000 64 -13.4373 2.00000 65 -12.8763 2.00000 66 -12.8720 2.00000 67 -12.7996 2.00000 68 -12.7970 2.00000 69 -12.7323 2.00000 70 -12.7278 2.00000 71 -11.5119 2.00000 72 -11.5116 2.00000 73 -11.5049 2.00000 74 -11.5014 2.00000 75 -11.4748 2.00000 76 -11.4746 2.00000 77 -11.1827 2.00000 78 -11.1779 2.00000 79 -11.1584 2.00000 80 -11.1536 2.00000 81 -11.1529 2.00000 82 -11.1468 2.00000 83 -11.1316 2.00000 84 -11.1260 2.00000 85 -11.1002 2.00000 86 -11.0980 2.00000 87 -11.0723 2.00000 88 -11.0669 2.00000 89 -11.0480 2.00000 90 -11.0444 2.00000 91 -11.0440 2.00000 92 -11.0417 2.00000 93 -11.0326 2.00000 94 -11.0297 2.00000 95 -9.4538 2.00000 96 -9.2598 2.00000 97 -9.2380 2.00000 98 -9.0749 2.00000 99 -9.0676 2.00000 100 -8.8995 2.00000 101 -8.8930 2.00000 102 -8.7161 2.00000 103 -8.0490 2.00000 104 -7.9755 2.00000 105 -7.9144 2.00000 106 -7.7298 2.00000 107 -7.6934 2.00000 108 -7.6707 2.00000 109 -7.6440 2.00000 110 -7.6149 2.00000 111 -7.6040 2.00000 112 -7.5158 2.00000 113 -7.5042 2.00000 114 -7.4487 2.00000 115 -7.4426 2.00000 116 -7.4041 2.00000 117 -7.3882 2.00000 118 -7.3254 2.00000 119 -7.2968 2.00000 120 -7.2966 2.00000 121 -7.2777 2.00000 122 -7.1850 2.00000 123 -7.1836 2.00000 124 -7.1039 2.00000 125 -7.0352 2.00000 126 -6.9154 2.00000 127 -6.9013 2.00000 128 -6.8857 2.00000 129 -6.7903 2.00000 130 -6.7565 2.00000 131 -6.6744 2.00000 132 -6.6370 2.00000 133 -6.6322 2.00000 134 -6.6242 2.00000 135 -6.5302 2.00000 136 -6.5062 2.00000 137 -6.3694 2.00000 138 -6.3092 2.00000 139 -6.3058 2.00000 140 -6.2903 2.00000 141 -6.2640 2.00000 142 -6.1808 2.00000 143 -6.1324 2.00000 144 -6.1318 2.00000 145 -5.9585 2.00000 146 -5.9125 2.00000 147 -5.7334 2.00000 148 -5.7253 2.00000 149 -5.3478 2.00000 150 -5.2389 2.00000 151 -5.2040 2.00000 152 -5.1539 2.00000 153 -4.9559 2.00000 154 -4.9242 2.00000 155 -4.8250 2.00000 156 -4.8148 2.00000 157 -4.7816 2.00000 158 -4.6654 2.00000 159 -4.6356 2.00000 160 -4.5962 2.00000 161 -4.5856 2.00000 162 -4.5755 2.00000 163 -4.4727 2.00000 164 -4.4047 2.00000 165 -4.3044 2.00000 166 -4.2888 2.00000 167 -4.2299 2.00000 168 -4.2016 2.00000 169 -3.8140 2.00000 170 -3.8121 2.00000 171 -3.7814 2.00000 172 -3.6481 2.00000 173 -3.6224 2.00000 174 -3.5808 2.00000 175 -3.4899 2.00000 176 -3.4430 2.00000 177 -3.3889 2.00000 178 -3.3768 2.00000 179 -3.3490 2.00000 180 -3.3353 2.00000 181 -3.3124 2.00000 182 -3.2789 2.00000 183 -3.2401 2.00000 184 -3.2132 2.00000 185 -3.1815 2.00000 186 -3.1689 2.00000 187 -3.1617 2.00000 188 -3.1215 2.00000 189 -3.1185 2.00000 190 -3.1018 2.00000 191 -3.0899 2.00000 192 -3.0580 2.00000 193 -3.0379 2.00000 194 -2.9882 2.00000 195 -2.9555 2.00000 196 -2.9442 2.00000 197 -2.8757 2.00000 198 -2.8352 2.00000 199 -2.7970 2.00000 200 -2.7687 2.00000 201 -2.7384 2.00000 202 -2.7278 2.00000 203 -2.6380 2.00000 204 -2.6291 2.00000 205 -2.6134 2.00000 206 -2.5693 2.00000 207 -2.5331 2.00000 208 -2.5198 2.00000 209 -2.4306 2.00000 210 -2.3482 2.00000 211 -2.3198 2.00000 212 -2.3063 2.00000 213 -2.2725 2.00000 214 -2.2448 2.00000 215 -2.1999 2.00000 216 -2.1699 2.00000 217 -2.1617 2.00000 218 -2.0627 2.00000 219 -2.0051 2.00000 220 -1.9969 2.00000 221 -1.9680 2.00000 222 -1.9641 2.00000 223 -1.8783 2.00000 224 -1.7939 2.00000 225 -1.7689 2.00000 226 -1.7688 2.00000 227 -1.7602 2.00000 228 -1.7453 2.00000 229 -1.5650 2.00000 230 -1.5498 2.00000 231 -1.5447 2.00000 232 -1.5363 2.00000 233 -1.4807 2.00000 234 -1.4771 2.00000 235 -1.4296 2.00000 236 -1.3990 2.00000 237 -1.3469 2.00000 238 -1.3068 2.00000 239 -1.2660 2.00000 240 -1.2623 2.00000 241 -1.2240 2.00000 242 -1.2144 2.00000 243 -1.1872 2.00000 244 -1.1862 2.00000 245 -1.1565 2.00000 246 -1.1367 2.00000 247 -1.0801 2.00000 248 -1.0732 2.00000 249 -1.0456 2.00000 250 -1.0184 2.00000 251 -1.0048 2.00000 252 -0.9975 2.00000 253 -0.9556 2.00000 254 -0.9518 2.00000 255 -0.9319 2.00000 256 -0.9217 2.00000 257 -0.9189 2.00000 258 -0.9176 2.00000 259 -0.8951 2.00000 260 -0.8678 2.00000 261 -0.8674 2.00000 262 -0.8663 2.00000 263 -0.8583 2.00000 264 -0.8243 2.00000 265 -0.8215 2.00000 266 -0.7846 2.00000 267 -0.7646 2.00000 268 -0.7397 2.00000 269 -0.7330 2.00000 270 -0.7224 2.00000 271 -0.7143 2.00000 272 -0.6825 2.00000 273 -0.6537 2.00000 274 -0.6533 2.00000 275 -0.6157 2.00000 276 -0.5951 2.00000 277 -0.5573 2.00000 278 -0.4879 2.00000 279 -0.3586 2.00000 280 -0.3574 2.00000 281 5.4735 0.00000 282 5.7224 0.00000 283 5.9494 0.00000 284 5.9929 0.00000 285 6.0528 0.00000 286 6.2275 0.00000 287 6.3552 0.00000 288 6.7173 0.00000 289 7.0012 0.00000 290 7.0149 0.00000 291 7.1546 0.00000 292 7.2199 0.00000 293 7.2342 0.00000 294 7.2849 0.00000 295 7.3359 0.00000 296 7.3839 0.00000 297 7.3952 0.00000 298 7.3980 0.00000 299 7.4590 0.00000 300 7.5792 0.00000 301 7.6192 0.00000 302 7.6649 0.00000 303 7.7616 0.00000 304 7.7738 0.00000 305 7.7891 0.00000 306 7.8557 0.00000 307 7.8895 0.00000 308 7.9030 0.00000 309 7.9063 0.00000 310 7.9814 0.00000 311 8.0074 0.00000 312 8.0525 0.00000 313 8.0797 0.00000 314 8.1191 0.00000 315 8.1376 0.00000 316 8.1506 0.00000 317 8.1527 0.00000 318 8.2293 0.00000 319 8.2346 0.00000 320 8.2645 0.00000 321 8.2957 0.00000 322 8.3368 0.00000 323 8.3680 0.00000 324 8.3826 0.00000 325 8.4195 0.00000 326 8.4343 0.00000 327 8.4634 0.00000 328 8.5486 0.00000 329 8.5671 0.00000 330 8.6097 0.00000 331 8.6230 0.00000 332 8.6702 0.00000 333 8.7132 0.00000 334 8.7636 0.00000 335 8.7638 0.00000 336 8.7873 0.00000 337 8.8009 0.00000 338 8.8641 0.00000 339 8.8754 0.00000 340 8.8953 0.00000 341 8.9113 0.00000 342 8.9215 0.00000 343 8.9422 0.00000 344 9.0457 0.00000 345 9.0501 0.00000 346 9.1034 0.00000 347 9.1789 0.00000 348 9.2159 0.00000 349 9.2160 0.00000 350 9.2295 0.00000 351 9.2573 0.00000 352 9.2694 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.149 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.149 -2.159 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.729 0.000 -0.000 -16.483 0.000 -0.000 -0.001 -0.001 0.000 -16.731 0.001 0.000 -16.486 0.001 -0.001 -0.001 -0.000 0.001 -16.730 -0.000 0.001 -16.485 0.000 0.000 -16.483 0.000 -0.000 -16.234 0.000 -0.000 -0.001 -0.001 0.000 -16.486 0.001 0.000 -16.236 0.001 -0.001 -0.001 -0.000 0.001 -16.485 -0.000 0.001 -16.235 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.084 0.016 0.000 -0.073 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.389 0.000 0.000 -1.361 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.018 0.084 0.000 3.229 0.002 0.000 -1.236 0.007 0.000 0.000 0.033 -0.014 -0.005 -0.025 0.016 0.000 0.002 3.326 0.000 0.007 -1.316 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.361 0.000 0.000 1.344 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.073 0.000 -1.236 0.007 0.000 1.251 -0.016 0.000 0.000 -0.027 0.014 0.005 0.026 -0.002 0.000 0.007 -1.316 0.000 -0.016 1.316 0.000 0.000 0.014 0.008 0.011 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2996234 Edisp (eV): -12.70546 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.18773 1160.18773 1160.18773 Ewald -5419.76236 -8319.87412 -7301.36134 -0.00000 0.00000 405.38571 Hartree 5831.18543 3879.68872 4329.70537 0.00001 0.00003 269.10551 E(xc) -2509.75207 -2514.28141 -2511.01796 0.00014 0.00002 1.24746 Local -8700.43116 -4057.88830 -5323.57606 0.00177 -0.00003 -650.37797 n-local -688.29268 -696.85376 -688.71064 -0.01461 -0.00008 -1.76087 augment 157.25058 170.39653 156.27762 -0.00184 0.00001 -0.72948 Kinetic 10183.13848 10393.53421 10192.30621 0.06240 0.00105 -23.18324 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82896 -14.88896 -13.58458 -0.00000 0.00000 0.32431 ------------------------------------------------------------------------------------- Total -0.30501 0.02063 0.22635 0.00000 0.00000 0.01143 in kB -0.32834 0.02221 0.24366 0.00000 0.00000 0.01230 external pressure = -0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.32 direct lattice vectors reciprocal lattice vectors 19.741864041 0.000000000 -0.105313521 0.050678517 -0.062518358 0.004637416 9.870932020 7.997650891 -0.052656760 0.000000000 0.125036716 0.000000000 -0.862999370 0.000000000 9.431012714 0.000565913 0.000000000 0.106084936 length of vectors 19.742144938 12.704349313 9.470415446 0.080612423 0.125036716 0.106086446 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.145E-04 0.499E+02 0.127E+03 0.202E-10 -.504E+02 0.583E+00 0.000E+00 0.494E+00 -.970E-03 -.240E-07 0.393E-02 0.128E+03 -.145E-04 -.499E+02 -.127E+03 -.219E-10 0.504E+02 -.583E+00 0.000E+00 -.494E+00 0.970E-03 0.240E-07 -.393E-02 -.134E+03 -.229E-05 0.580E+02 0.133E+03 0.208E-10 -.582E+02 0.677E+00 0.000E+00 0.198E+00 0.248E-02 0.245E-06 -.456E-02 0.134E+03 0.229E-05 -.580E+02 -.133E+03 -.465E-11 0.582E+02 -.677E+00 0.000E+00 -.198E+00 -.248E-02 -.245E-06 0.456E-02 -.355E+02 -.766E+02 -.646E+02 0.349E+02 0.760E+02 0.652E+02 0.487E+00 0.579E+00 -.460E+00 0.863E-03 0.144E-02 -.173E-02 0.355E+02 -.766E+02 0.646E+02 -.349E+02 0.760E+02 -.652E+02 -.487E+00 0.579E+00 0.460E+00 -.864E-03 0.145E-02 0.173E-02 0.355E+02 0.766E+02 0.646E+02 -.349E+02 -.760E+02 -.652E+02 -.487E+00 -.579E+00 0.460E+00 -.863E-03 -.144E-02 0.173E-02 -.355E+02 0.766E+02 -.646E+02 0.349E+02 -.760E+02 0.652E+02 0.487E+00 -.579E+00 -.460E+00 0.864E-03 -.145E-02 -.173E-02 -.704E-12 -.364E-13 -.211E-11 -.595E-13 -.303E-12 -.117E-11 0.631E-29 0.000E+00 0.000E+00 -.309E-12 0.122E-12 -.109E-11 -.532E-14 0.108E-12 0.489E-13 0.747E-12 -.104E-11 -.117E-11 -.442E-28 0.000E+00 -.101E-27 -.157E-11 0.119E-12 0.510E-12 -.740E-13 -.383E-13 -.322E-13 -.343E-12 -.399E-13 -.520E-12 -.101E-27 0.000E+00 0.000E+00 -.754E-12 -.104E-11 0.933E-12 -.486E-12 -.349E-12 0.189E-11 0.528E-12 0.320E-12 0.304E-12 0.000E+00 0.000E+00 -.404E-27 0.145E-11 0.177E-11 0.641E-12 -.156E+01 0.152E+01 0.343E+01 0.152E+01 -.137E+01 -.386E+01 0.495E-01 -.125E+00 0.420E+00 -.475E-04 0.234E-03 0.165E-02 0.156E+01 0.152E+01 -.343E+01 -.152E+01 -.137E+01 0.386E+01 -.495E-01 -.125E+00 -.420E+00 0.475E-04 0.234E-03 -.165E-02 0.156E+01 -.152E+01 -.343E+01 -.152E+01 0.137E+01 0.386E+01 -.495E-01 0.125E+00 -.420E+00 0.475E-04 -.234E-03 -.165E-02 -.156E+01 -.152E+01 0.343E+01 0.152E+01 0.137E+01 -.386E+01 0.495E-01 0.125E+00 0.420E+00 -.475E-04 -.234E-03 0.165E-02 -.570E+02 -.161E+00 -.303E+01 0.559E+02 -.159E+01 0.383E+01 0.109E+01 0.176E+01 -.818E+00 -.170E-02 -.549E-03 -.418E-03 0.570E+02 -.161E+00 0.303E+01 -.559E+02 -.159E+01 -.383E+01 -.109E+01 0.176E+01 0.818E+00 0.170E-02 -.549E-03 0.419E-03 0.570E+02 0.161E+00 0.303E+01 -.559E+02 0.159E+01 -.383E+01 -.109E+01 -.176E+01 0.818E+00 0.170E-02 0.549E-03 0.418E-03 -.570E+02 0.161E+00 -.303E+01 0.559E+02 0.159E+01 0.383E+01 0.109E+01 -.176E+01 -.818E+00 -.170E-02 0.549E-03 -.419E-03 0.478E+02 0.228E+01 0.103E+02 -.502E+02 -.112E+01 -.101E+02 0.240E+01 -.115E+01 -.173E+00 -.122E-02 -.146E-03 -.215E-03 -.478E+02 0.228E+01 -.103E+02 0.502E+02 -.112E+01 0.101E+02 -.240E+01 -.115E+01 0.173E+00 0.122E-02 -.146E-03 0.215E-03 -.478E+02 -.228E+01 -.103E+02 0.502E+02 0.112E+01 0.101E+02 -.240E+01 0.115E+01 0.173E+00 0.122E-02 0.146E-03 0.215E-03 0.478E+02 -.228E+01 0.103E+02 -.502E+02 0.112E+01 -.101E+02 0.240E+01 0.115E+01 -.173E+00 -.122E-02 0.146E-03 -.215E-03 0.135E+02 -.705E-05 -.541E+02 -.139E+02 -.114E-11 0.543E+02 0.410E+00 0.542E-19 -.221E+00 0.593E-02 0.479E-06 -.921E-03 -.135E+02 0.705E-05 0.541E+02 0.139E+02 0.187E-11 -.543E+02 -.410E+00 -.542E-19 0.221E+00 -.593E-02 -.479E-06 0.921E-03 0.315E+02 -.158E-05 0.742E+02 -.321E+02 0.768E-11 -.747E+02 0.604E+00 -.542E-19 0.572E+00 0.418E-03 0.163E-06 -.586E-02 -.315E+02 0.158E-05 -.742E+02 0.321E+02 0.176E-11 0.747E+02 -.604E+00 0.542E-19 -.572E+00 -.418E-03 -.163E-06 0.586E-02 0.195E+02 -.787E+02 0.292E+02 -.198E+02 0.789E+02 -.296E+02 0.280E+00 -.138E+00 0.331E+00 0.573E-03 0.219E-02 0.414E-02 -.195E+02 -.787E+02 -.292E+02 0.198E+02 0.789E+02 0.296E+02 -.280E+00 -.138E+00 -.331E+00 -.573E-03 0.219E-02 -.414E-02 -.195E+02 0.787E+02 -.292E+02 0.198E+02 -.789E+02 0.296E+02 -.280E+00 0.138E+00 -.331E+00 -.573E-03 -.219E-02 -.414E-02 0.195E+02 0.787E+02 0.292E+02 -.198E+02 -.789E+02 -.296E+02 0.280E+00 0.138E+00 0.331E+00 0.573E-03 -.219E-02 0.414E-02 0.259E+02 -.217E+03 0.966E+02 -.359E+02 0.252E+03 -.116E+03 0.101E+02 -.356E+02 0.196E+02 0.986E-03 0.270E-02 -.278E-02 -.259E+02 -.217E+03 -.966E+02 0.359E+02 0.252E+03 0.116E+03 -.101E+02 -.356E+02 -.196E+02 -.987E-03 0.270E-02 0.278E-02 -.259E+02 0.217E+03 -.966E+02 0.359E+02 -.252E+03 0.116E+03 -.101E+02 0.356E+02 -.196E+02 -.986E-03 -.270E-02 0.278E-02 0.259E+02 0.217E+03 0.966E+02 -.359E+02 -.252E+03 -.116E+03 0.101E+02 0.356E+02 0.196E+02 0.987E-03 -.270E-02 -.278E-02 0.601E+01 0.225E+03 0.114E+03 -.148E+02 -.261E+03 -.135E+03 0.887E+01 0.361E+02 0.219E+02 0.183E-02 0.516E-02 0.722E-02 -.601E+01 0.225E+03 -.114E+03 0.148E+02 -.261E+03 0.135E+03 -.887E+01 0.361E+02 -.219E+02 -.183E-02 0.516E-02 -.722E-02 -.601E+01 -.225E+03 -.114E+03 0.148E+02 0.261E+03 0.135E+03 -.887E+01 -.361E+02 -.219E+02 -.183E-02 -.516E-02 -.722E-02 0.601E+01 -.225E+03 0.114E+03 -.148E+02 0.261E+03 -.135E+03 0.887E+01 -.361E+02 0.219E+02 0.183E-02 -.516E-02 0.722E-02 0.346E+02 0.423E+01 -.236E+03 -.491E+02 -.506E+01 0.277E+03 0.146E+02 0.809E+00 -.415E+02 -.262E-03 0.668E-03 -.173E-01 -.346E+02 0.423E+01 0.236E+03 0.491E+02 -.506E+01 -.277E+03 -.146E+02 0.809E+00 0.415E+02 0.262E-03 0.668E-03 0.173E-01 -.346E+02 -.423E+01 0.236E+03 0.491E+02 0.506E+01 -.277E+03 -.146E+02 -.809E+00 0.415E+02 0.262E-03 -.668E-03 0.173E-01 0.346E+02 -.423E+01 -.236E+03 -.491E+02 0.506E+01 0.277E+03 0.146E+02 -.809E+00 -.415E+02 -.262E-03 -.668E-03 -.173E-01 -.128E+02 -.201E+03 0.106E+03 0.439E+01 0.235E+03 -.123E+03 0.849E+01 -.340E+02 0.176E+02 0.232E-03 -.741E-02 0.573E-02 0.128E+02 -.201E+03 -.106E+03 -.439E+01 0.235E+03 0.123E+03 -.849E+01 -.340E+02 -.176E+02 -.232E-03 -.741E-02 -.573E-02 0.128E+02 0.201E+03 -.106E+03 -.439E+01 -.235E+03 0.123E+03 -.849E+01 0.340E+02 -.176E+02 -.232E-03 0.741E-02 -.573E-02 -.128E+02 0.201E+03 0.106E+03 0.439E+01 -.235E+03 -.123E+03 0.849E+01 0.340E+02 0.176E+02 0.232E-03 0.741E-02 0.573E-02 0.150E+02 0.195E+03 0.108E+03 -.258E+02 -.228E+03 -.125E+03 0.108E+02 0.326E+02 0.176E+02 0.660E-03 -.125E-02 -.883E-02 -.150E+02 0.195E+03 -.108E+03 0.258E+02 -.228E+03 0.125E+03 -.108E+02 0.326E+02 -.176E+02 -.660E-03 -.125E-02 0.883E-02 -.150E+02 -.195E+03 -.108E+03 0.258E+02 0.228E+03 0.125E+03 -.108E+02 -.326E+02 -.176E+02 -.660E-03 0.125E-02 0.883E-02 0.150E+02 -.195E+03 0.108E+03 -.258E+02 0.228E+03 -.125E+03 0.108E+02 -.326E+02 0.176E+02 0.660E-03 0.125E-02 -.883E-02 0.289E+02 -.243E+01 -.219E+03 -.413E+02 0.337E+01 0.257E+03 0.124E+02 -.925E+00 -.388E+02 -.128E-02 -.318E-02 0.236E-03 -.289E+02 -.243E+01 0.219E+03 0.413E+02 0.337E+01 -.257E+03 -.124E+02 -.925E+00 0.388E+02 0.128E-02 -.318E-02 -.237E-03 -.289E+02 0.243E+01 0.219E+03 0.413E+02 -.337E+01 -.257E+03 -.124E+02 0.925E+00 0.388E+02 0.128E-02 0.318E-02 -.236E-03 0.289E+02 0.243E+01 -.219E+03 -.413E+02 -.337E+01 0.257E+03 0.124E+02 0.925E+00 -.388E+02 -.128E-02 0.318E-02 0.237E-03 -.246E+03 -.484E+02 -.108E+02 0.287E+03 0.549E+02 0.147E+02 -.405E+02 -.643E+01 -.387E+01 -.935E-03 0.940E-03 -.123E-02 0.246E+03 -.484E+02 0.108E+02 -.287E+03 0.549E+02 -.147E+02 0.405E+02 -.643E+01 0.387E+01 0.935E-03 0.940E-03 0.123E-02 0.246E+03 0.484E+02 0.108E+02 -.287E+03 -.549E+02 -.147E+02 0.405E+02 0.643E+01 0.387E+01 0.935E-03 -.940E-03 0.123E-02 -.246E+03 0.484E+02 -.108E+02 0.287E+03 -.549E+02 0.147E+02 -.405E+02 0.643E+01 -.387E+01 -.935E-03 -.940E-03 -.123E-02 -.272E+03 0.179E+02 -.109E+01 0.319E+03 -.193E+02 0.188E+01 -.471E+02 0.138E+01 -.816E+00 0.813E-02 -.132E-02 -.319E-04 0.272E+03 0.179E+02 0.109E+01 -.319E+03 -.193E+02 -.188E+01 0.471E+02 0.138E+01 0.816E+00 -.813E-02 -.132E-02 0.318E-04 0.272E+03 -.179E+02 0.109E+01 -.319E+03 0.193E+02 -.188E+01 0.471E+02 -.138E+01 0.816E+00 -.813E-02 0.132E-02 0.319E-04 -.272E+03 -.179E+02 -.109E+01 0.319E+03 0.193E+02 0.188E+01 -.471E+02 -.138E+01 -.816E+00 0.813E-02 0.132E-02 -.318E-04 -.691E+01 -.577E-05 -.116E+03 -.722E+01 -.319E-11 0.828E+02 0.141E+02 0.000E+00 0.327E+02 0.621E-02 -.312E-06 0.146E-01 0.691E+01 0.577E-05 0.116E+03 0.722E+01 -.899E-11 -.828E+02 -.141E+02 0.000E+00 -.327E+02 -.621E-02 0.312E-06 -.146E-01 0.315E+00 0.324E-05 -.107E+03 -.455E+01 -.303E-11 0.738E+02 0.423E+01 -.271E-19 0.330E+02 0.194E-02 -.246E-06 -.167E-02 -.315E+00 -.324E-05 0.107E+03 0.455E+01 -.104E-11 -.738E+02 -.423E+01 0.271E-19 -.330E+02 -.194E-02 0.246E-06 0.167E-02 0.224E+02 0.523E+02 -.246E+00 -.277E+02 -.199E+02 -.924E+01 0.535E+01 -.324E+02 0.951E+01 0.820E-03 0.333E-02 0.913E-03 -.224E+02 0.523E+02 0.246E+00 0.277E+02 -.199E+02 0.924E+01 -.535E+01 -.324E+02 -.951E+01 -.821E-03 0.333E-02 -.913E-03 -.224E+02 -.523E+02 0.246E+00 0.277E+02 0.199E+02 0.924E+01 -.535E+01 0.324E+02 -.951E+01 -.820E-03 -.333E-02 -.913E-03 0.224E+02 -.523E+02 -.246E+00 -.277E+02 0.199E+02 -.924E+01 0.535E+01 0.324E+02 0.951E+01 0.821E-03 -.333E-02 0.913E-03 0.186E+02 -.107E+03 0.147E+03 -.544E+02 0.100E+03 -.165E+03 0.358E+02 0.638E+01 0.175E+02 0.347E-02 -.158E-02 0.704E-02 -.186E+02 -.107E+03 -.147E+03 0.544E+02 0.100E+03 0.165E+03 -.358E+02 0.638E+01 -.175E+02 -.347E-02 -.158E-02 -.704E-02 -.186E+02 0.107E+03 -.147E+03 0.544E+02 -.100E+03 0.165E+03 -.358E+02 -.638E+01 -.175E+02 -.347E-02 0.158E-02 -.704E-02 0.186E+02 0.107E+03 0.147E+03 -.544E+02 -.100E+03 -.165E+03 0.358E+02 -.638E+01 0.175E+02 0.347E-02 0.158E-02 0.704E-02 0.237E+02 0.114E+03 0.845E+02 -.610E+02 -.103E+03 -.830E+02 0.373E+02 -.111E+02 -.156E+01 0.712E-03 -.460E-02 0.309E-02 -.237E+02 0.114E+03 -.845E+02 0.610E+02 -.103E+03 0.830E+02 -.373E+02 -.111E+02 0.156E+01 -.711E-03 -.460E-02 -.309E-02 -.237E+02 -.114E+03 -.845E+02 0.610E+02 0.103E+03 0.830E+02 -.373E+02 0.111E+02 0.156E+01 -.712E-03 0.460E-02 -.309E-02 0.237E+02 -.114E+03 0.845E+02 -.610E+02 0.103E+03 -.830E+02 0.373E+02 0.111E+02 -.156E+01 0.711E-03 0.460E-02 0.309E-02 -.186E+02 0.345E+02 -.284E+02 0.396E+02 -.125E+02 0.412E+02 -.210E+02 -.220E+02 -.128E+02 0.567E-03 -.313E-02 0.822E-03 0.186E+02 0.345E+02 0.284E+02 -.396E+02 -.125E+02 -.412E+02 0.210E+02 -.220E+02 0.128E+02 -.566E-03 -.313E-02 -.822E-03 0.186E+02 -.345E+02 0.284E+02 -.396E+02 0.125E+02 -.412E+02 0.210E+02 0.220E+02 0.128E+02 -.567E-03 0.313E-02 -.822E-03 -.186E+02 -.345E+02 -.284E+02 0.396E+02 0.125E+02 0.412E+02 -.210E+02 0.220E+02 -.128E+02 0.566E-03 0.313E-02 0.822E-03 0.330E+02 0.103E-04 -.495E+02 -.610E+02 0.809E-12 0.267E+02 0.280E+02 0.000E+00 0.228E+02 -.689E-02 -.810E-07 0.120E-01 -.330E+02 -.103E-04 0.495E+02 0.610E+02 0.178E-11 -.267E+02 -.280E+02 0.000E+00 -.228E+02 0.689E-02 0.810E-07 -.120E-01 -.724E+02 0.779E-06 -.361E+02 0.803E+02 -.153E-12 0.376E+02 -.788E+01 0.000E+00 -.144E+01 0.486E-04 -.108E-07 0.840E-03 0.724E+02 -.779E-06 0.361E+02 -.803E+02 -.148E-11 -.376E+02 0.788E+01 0.000E+00 0.144E+01 -.486E-04 0.108E-07 -.840E-03 0.318E+02 -.131E-05 -.915E+02 -.358E+02 -.293E-12 0.990E+02 0.401E+01 0.000E+00 -.745E+01 0.420E-03 0.109E-06 0.816E-03 -.318E+02 0.131E-05 0.915E+02 0.358E+02 -.187E-11 -.990E+02 -.401E+01 0.000E+00 0.745E+01 -.420E-03 -.109E-06 -.816E-03 -.531E+02 0.291E-05 -.383E+02 0.598E+02 0.460E-12 0.411E+02 -.675E+01 0.000E+00 -.282E+01 0.103E-03 -.147E-07 -.627E-04 0.531E+02 -.291E-05 0.383E+02 -.598E+02 0.889E-13 -.411E+02 0.675E+01 0.000E+00 0.282E+01 -.103E-03 0.147E-07 0.627E-04 0.480E+02 0.923E-06 -.889E+02 -.532E+02 0.130E-11 0.956E+02 0.517E+01 0.000E+00 -.666E+01 0.333E-03 0.148E-07 -.421E-03 -.480E+02 -.923E-06 0.889E+02 0.532E+02 0.202E-13 -.956E+02 -.517E+01 0.000E+00 0.666E+01 -.333E-03 -.148E-07 0.421E-03 -.362E+02 0.275E+02 -.479E+02 0.406E+02 -.295E+02 0.530E+02 -.439E+01 0.196E+01 -.510E+01 -.130E-04 0.833E-04 -.354E-03 0.362E+02 0.275E+02 0.479E+02 -.406E+02 -.295E+02 -.530E+02 0.439E+01 0.196E+01 0.510E+01 0.129E-04 0.833E-04 0.354E-03 0.362E+02 -.275E+02 0.479E+02 -.406E+02 0.295E+02 -.530E+02 0.439E+01 -.196E+01 0.510E+01 0.130E-04 -.833E-04 0.354E-03 -.362E+02 -.275E+02 -.479E+02 0.406E+02 0.295E+02 0.530E+02 -.439E+01 -.196E+01 -.510E+01 -.129E-04 -.833E-04 -.354E-03 0.399E+02 0.656E+02 0.203E+02 -.440E+02 -.718E+02 -.222E+02 0.411E+01 0.613E+01 0.195E+01 0.244E-04 0.145E-03 -.284E-03 -.399E+02 0.656E+02 -.203E+02 0.440E+02 -.718E+02 0.222E+02 -.411E+01 0.613E+01 -.195E+01 -.243E-04 0.145E-03 0.284E-03 -.399E+02 -.656E+02 -.203E+02 0.440E+02 0.718E+02 0.222E+02 -.411E+01 -.613E+01 -.195E+01 -.244E-04 -.145E-03 0.284E-03 0.399E+02 -.656E+02 0.203E+02 -.440E+02 0.718E+02 -.222E+02 0.411E+01 -.613E+01 0.195E+01 0.243E-04 -.145E-03 -.284E-03 -.621E+02 -.178E+02 0.467E+02 0.691E+02 0.174E+02 -.504E+02 -.692E+01 0.449E+00 0.371E+01 0.284E-03 0.612E-04 0.510E-03 0.621E+02 -.178E+02 -.467E+02 -.691E+02 0.174E+02 0.504E+02 0.692E+01 0.449E+00 -.371E+01 -.284E-03 0.612E-04 -.510E-03 0.621E+02 0.178E+02 -.467E+02 -.691E+02 -.174E+02 0.504E+02 0.692E+01 -.449E+00 -.371E+01 -.284E-03 -.612E-04 -.510E-03 -.621E+02 0.178E+02 0.467E+02 0.691E+02 -.174E+02 -.504E+02 -.692E+01 -.449E+00 0.371E+01 0.284E-03 -.612E-04 0.510E-03 -.209E+02 -.458E+02 -.241E+02 0.224E+02 0.494E+02 0.309E+02 -.146E+01 -.359E+01 -.682E+01 0.316E-03 -.241E-03 0.759E-03 0.209E+02 -.458E+02 0.241E+02 -.224E+02 0.494E+02 -.309E+02 0.146E+01 -.359E+01 0.682E+01 -.316E-03 -.241E-03 -.759E-03 0.209E+02 0.458E+02 0.241E+02 -.224E+02 -.494E+02 -.309E+02 0.146E+01 0.359E+01 0.682E+01 -.316E-03 0.241E-03 -.759E-03 -.209E+02 0.458E+02 -.241E+02 0.224E+02 -.494E+02 0.309E+02 -.146E+01 0.359E+01 -.682E+01 0.316E-03 0.241E-03 0.759E-03 -.476E+02 0.226E+02 0.647E+02 0.525E+02 -.221E+02 -.714E+02 -.491E+01 -.589E+00 0.674E+01 0.200E-03 -.829E-04 -.758E-04 0.476E+02 0.226E+02 -.647E+02 -.525E+02 -.221E+02 0.714E+02 0.491E+01 -.589E+00 -.674E+01 -.200E-03 -.831E-04 0.759E-04 0.476E+02 -.226E+02 -.647E+02 -.525E+02 0.221E+02 0.714E+02 0.491E+01 0.589E+00 -.674E+01 -.200E-03 0.829E-04 0.758E-04 -.476E+02 -.226E+02 0.647E+02 0.525E+02 0.221E+02 -.714E+02 -.491E+01 0.589E+00 0.674E+01 0.200E-03 0.831E-04 -.759E-04 -.376E+02 0.559E+02 -.235E+02 0.412E+02 -.606E+02 0.292E+02 -.355E+01 0.466E+01 -.568E+01 -.319E-03 0.105E-03 -.326E-03 0.376E+02 0.559E+02 0.235E+02 -.412E+02 -.606E+02 -.292E+02 0.355E+01 0.466E+01 0.568E+01 0.318E-03 0.104E-03 0.326E-03 0.376E+02 -.559E+02 0.235E+02 -.412E+02 0.606E+02 -.292E+02 0.355E+01 -.466E+01 0.568E+01 0.319E-03 -.105E-03 0.326E-03 -.376E+02 -.559E+02 -.235E+02 0.412E+02 0.606E+02 0.292E+02 -.355E+01 -.466E+01 -.568E+01 -.318E-03 -.104E-03 -.326E-03 -.259E+01 0.799E+02 -.330E+01 0.327E+01 -.876E+02 0.273E+01 -.718E+00 0.764E+01 0.554E+00 0.246E-03 -.827E-05 0.245E-03 0.259E+01 0.799E+02 0.330E+01 -.327E+01 -.876E+02 -.273E+01 0.718E+00 0.764E+01 -.554E+00 -.246E-03 -.838E-05 -.245E-03 0.259E+01 -.799E+02 0.330E+01 -.327E+01 0.876E+02 -.273E+01 0.718E+00 -.764E+01 -.554E+00 -.246E-03 0.827E-05 -.245E-03 -.259E+01 -.799E+02 -.330E+01 0.327E+01 0.876E+02 0.273E+01 -.718E+00 -.764E+01 0.554E+00 0.246E-03 0.838E-05 0.245E-03 0.450E+02 -.104E+02 0.213E+02 -.517E+02 0.121E+02 -.251E+02 0.669E+01 -.176E+01 0.381E+01 0.160E-03 0.944E-04 0.598E-03 -.450E+02 -.104E+02 -.213E+02 0.517E+02 0.121E+02 0.251E+02 -.669E+01 -.176E+01 -.381E+01 -.160E-03 0.945E-04 -.598E-03 -.450E+02 0.104E+02 -.213E+02 0.517E+02 -.121E+02 0.251E+02 -.669E+01 0.176E+01 -.381E+01 -.160E-03 -.944E-04 -.598E-03 0.450E+02 0.104E+02 0.213E+02 -.517E+02 -.121E+02 -.251E+02 0.669E+01 0.176E+01 0.381E+01 0.160E-03 -.945E-04 0.598E-03 -.593E+02 -.226E-05 0.158E+02 0.663E+02 0.209E-12 -.182E+02 -.704E+01 0.847E-21 0.243E+01 0.480E-03 -.494E-07 0.160E-03 0.593E+02 0.226E-05 -.158E+02 -.663E+02 0.167E-12 0.182E+02 0.704E+01 -.847E-21 -.243E+01 -.480E-03 0.494E-07 -.160E-03 0.135E+02 -.513E-08 -.791E+02 -.140E+02 0.395E-12 0.872E+02 0.454E+00 -.424E-21 -.810E+01 -.297E-03 -.440E-07 -.244E-03 -.135E+02 0.513E-08 0.791E+02 0.140E+02 0.745E-12 -.872E+02 -.454E+00 0.424E-21 0.810E+01 0.297E-03 0.440E-07 0.244E-03 ----------------------------------------------------------------------------------------------- -.332E-10 -.193E-09 -.108E-09 0.295E-12 -.332E-12 0.441E-12 0.444E-14 0.000E+00 -.142E-13 -.376E-10 0.260E-10 0.250E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38037 0.00000 3.89763 0.000845 0.000000 -0.005686 5.49850 0.00000 5.42807 -0.000845 0.000000 0.005686 2.97187 0.00000 8.75765 0.001870 0.000000 0.006558 15.90699 0.00000 0.56805 -0.001870 -0.000000 -0.006558 22.86897 4.95163 7.81581 0.000891 0.001677 0.002019 15.75176 4.95163 1.40457 -0.000891 0.001677 -0.002019 5.88083 3.04603 1.45723 -0.000891 -0.001677 -0.002019 12.99804 3.04603 7.86847 0.000891 -0.001677 0.002019 9.43943 0.00000 4.66285 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50397 3.99883 4.68918 -0.000000 0.000000 0.000000 14.37490 3.99883 4.63652 -0.000000 0.000000 0.000000 19.55904 4.00567 2.20780 0.004327 -0.002040 0.002104 19.06169 4.00567 7.01259 -0.004327 -0.002040 -0.002104 9.19076 3.99198 7.06524 -0.004327 0.002040 -0.002104 9.68810 3.99198 2.26046 0.004327 0.002040 0.002104 21.19900 5.28163 4.75873 -0.022629 -0.005246 0.002722 17.42173 5.28163 4.46166 0.022629 -0.005246 -0.002722 7.55079 2.71603 4.51431 0.022629 0.005246 -0.002722 11.32807 2.71603 4.81139 -0.022629 0.005246 0.002722 16.94854 2.72862 9.22556 -0.007308 -0.003377 -0.003178 21.67219 2.72862 -0.00517 0.007308 -0.003377 0.003178 11.80126 5.26904 0.04749 0.007308 0.003377 0.003178 7.07760 5.26904 9.27821 -0.007308 0.003377 -0.003178 3.86690 0.00000 2.54471 -0.001720 0.000000 0.002863 15.01197 0.00000 6.78098 0.001720 -0.000000 -0.002863 2.23261 0.00000 5.71153 0.004089 0.000000 0.005519 16.64626 0.00000 3.61417 -0.004089 -0.000000 -0.005519 23.24294 6.21491 1.16005 -0.004100 -0.002323 -0.001467 15.37779 6.21491 8.06034 0.004100 -0.002323 0.001467 5.50686 1.78274 8.11299 0.004100 0.002323 0.001467 13.37201 1.78274 1.21271 -0.004100 0.002323 -0.001467 20.33834 3.85379 8.57543 0.004442 0.002325 -0.003321 18.28239 3.85379 0.64495 -0.004442 0.002325 0.003321 8.41146 4.14386 0.69761 -0.004442 -0.002325 0.003321 10.46741 4.14386 8.62809 0.004442 -0.002325 -0.003321 20.78550 4.15647 3.88908 0.014698 -0.010212 -0.003128 17.83523 4.15647 5.33131 -0.014698 -0.010212 0.003128 7.96430 3.84118 5.38396 -0.014698 0.010212 0.003128 10.91456 3.84118 3.94174 0.014698 0.010212 -0.003128 20.61696 5.12205 6.10350 0.010248 -0.007953 0.020583 18.00377 5.12205 3.11689 -0.010248 -0.007953 -0.020583 8.13284 2.87560 3.16955 -0.010248 0.007953 -0.020583 10.74603 2.87560 6.15615 0.010248 0.007953 0.020583 20.75536 6.58009 4.14446 0.021681 0.010486 -0.006839 17.86537 6.58009 5.07592 -0.021681 0.010486 0.006839 7.99444 1.41756 5.12858 -0.021681 -0.010486 0.006839 10.88443 1.41756 4.19712 0.021681 -0.010486 -0.006839 20.29329 1.43797 8.84494 -0.005845 -0.004680 0.004415 18.32744 1.43797 0.37545 0.005845 -0.004680 -0.004415 8.45651 6.55968 0.42810 0.005845 0.004680 -0.004415 10.42236 6.55968 8.89759 -0.005845 0.004680 0.004415 21.14089 2.92051 1.37772 -0.006331 0.002869 0.010075 17.47984 2.92051 7.84267 0.006331 0.002869 -0.010075 7.60891 5.07714 7.89532 0.006331 -0.002869 -0.010075 11.26996 5.07714 1.43038 -0.006331 -0.002869 0.010075 22.68564 5.35182 4.86150 -0.027591 0.009957 -0.005950 15.93508 5.35182 4.35888 0.027591 0.009957 0.005950 6.06415 2.64583 4.41154 0.027591 -0.009957 0.005950 12.81471 2.64583 4.91416 -0.027591 -0.009957 -0.005950 3.40058 2.68168 0.11489 0.003039 0.004244 -0.000385 15.47829 2.68168 9.21081 -0.003039 0.004244 0.000385 25.34922 5.31597 9.15815 -0.003039 -0.004244 0.000385 13.27151 5.31597 0.06223 0.003039 -0.004244 -0.000385 0.70371 0.00000 1.95824 -0.008422 0.000000 -0.018401 18.17515 0.00000 7.36746 0.008422 0.000000 0.018401 9.97469 0.00000 6.61965 -0.002742 0.000000 0.001165 8.90418 0.00000 2.70605 0.002742 0.000000 -0.001165 3.60448 2.74898 6.07884 -0.000404 0.005819 -0.005236 15.27438 2.74898 3.24686 0.000404 0.005819 0.005236 25.14531 5.24867 3.19421 0.000404 -0.005819 0.005236 13.47542 5.24867 6.02618 -0.000404 -0.005819 -0.005236 20.26430 5.81961 1.51492 -0.000523 -0.005695 -0.002172 18.35643 5.81961 7.70547 0.000523 -0.005695 0.002172 8.48549 2.17804 7.75812 0.000523 0.005695 0.002172 10.39337 2.17804 1.56757 -0.000523 0.005695 -0.002172 19.74584 2.25144 6.13044 0.002849 0.009348 -0.006797 18.87489 2.25144 3.08995 -0.002849 0.009348 0.006797 9.00396 5.74622 3.14260 -0.002849 -0.009348 0.006797 9.87491 5.74622 6.18310 0.002849 -0.009348 -0.006797 3.59208 2.98191 3.17127 0.005130 0.006859 0.003966 15.28679 2.98191 6.15443 -0.005130 0.006859 -0.003966 25.15772 5.01574 6.10177 -0.005130 -0.006859 -0.003966 13.46301 5.01574 3.11861 0.005130 -0.006859 0.003966 12.23984 0.00000 7.89471 -0.008117 0.000000 -0.010341 6.63902 0.00000 1.43099 0.008117 0.000000 0.010341 1.66799 0.00000 2.15116 0.005988 0.000000 0.011249 17.21088 0.00000 7.17454 -0.005988 0.000000 -0.011249 0.25397 0.00000 2.81939 -0.002868 0.000000 0.007045 18.62489 0.00000 6.50631 0.002868 -0.000000 -0.007045 10.89157 0.00000 7.01848 0.009939 0.000000 -0.006082 7.98729 0.00000 2.30722 -0.009939 0.000000 0.006082 9.38254 0.00000 7.39012 -0.006718 0.000000 0.000014 9.49633 0.00000 1.93558 0.006718 0.000000 -0.000014 4.23033 2.44497 6.80633 0.004047 -0.002401 -0.002671 14.64853 2.44497 2.51937 -0.004047 -0.002401 0.002671 24.51946 5.55268 2.46672 -0.004047 0.002401 0.002671 14.10126 5.55268 6.75367 0.004047 0.002401 -0.002671 3.08323 1.94070 5.83493 -0.003423 -0.002709 0.004576 15.79564 1.94070 3.49077 0.003423 -0.002709 -0.004576 25.66657 6.05695 3.43811 0.003423 0.002709 -0.004576 12.95416 6.05695 5.78227 -0.003423 0.002709 0.004576 21.14484 5.76627 1.06951 0.000889 0.004426 0.003977 17.47588 5.76627 8.15088 -0.000889 0.004426 -0.003977 7.60495 2.23138 8.20353 -0.000889 -0.004426 -0.003977 11.27391 2.23138 1.12217 0.000889 -0.004426 0.003977 20.47055 6.26770 2.37183 0.000594 0.001560 0.001389 18.15018 6.26770 6.84856 -0.000594 0.001560 -0.001389 8.27925 1.72995 6.90121 -0.000594 -0.001560 -0.001389 10.59962 1.72995 2.42449 0.000594 -0.001560 0.001389 20.33940 2.31270 5.35781 -0.000645 0.011557 -0.005634 18.28133 2.31270 3.86257 0.000645 0.011557 0.005634 8.41040 5.68495 3.91523 0.000645 -0.011557 0.005634 10.46847 5.68495 5.41047 -0.000645 -0.011557 -0.005634 20.19552 1.69100 6.80000 0.005792 0.002053 -0.012157 18.42521 1.69100 2.42038 -0.005792 0.002053 0.012157 8.55428 6.30665 2.47304 -0.005792 -0.002053 0.012157 10.32458 6.30665 6.85266 0.005792 -0.002053 -0.012157 3.67659 1.99853 3.09392 -0.006805 0.005075 -0.003219 15.20228 1.99853 6.23178 0.006805 0.005075 0.003219 25.07321 5.99912 6.17912 0.006805 -0.005075 0.003219 13.54752 5.99912 3.04127 -0.006805 -0.005075 -0.003219 22.49465 3.18919 2.58628 0.000694 -0.007341 -0.001770 16.12608 3.18919 6.63411 -0.000694 -0.007341 0.001770 6.25515 4.80846 6.68677 -0.000694 0.007341 0.001770 12.62371 4.80846 2.63893 0.000694 0.007341 -0.001770 13.18802 0.00000 7.59907 0.008182 0.000000 -0.002318 5.69084 0.00000 1.72663 -0.008182 0.000000 0.002318 12.21204 0.00000 8.87617 0.014454 0.000000 -0.005180 6.66682 0.00000 0.44953 -0.014454 -0.000000 0.005180 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2190591736 eV energy without entropy= -689.2190591736 energy(sigma->0) = -689.21905917 d Force = 0.3740240E-03[ 0.303E-03, 0.445E-03] d Energy = 0.3939753E-03-0.200E-04 d Force = 0.6475399E+00[ 0.647E+00, 0.648E+00] d Ewald = 0.4985206E+00 0.149E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000394 1 .order -0.000390 -0.000463 -0.000317 (g-gl).g = 0.149E-02 g.g = 0.194E-02 gl.gl = 0.271E-02 g(Force) = 0.185E-02 g(Stress)= 0.931E-04 ortho = 0.237E-03 gamma = 0.54991 trial = 0.22343 opt step = 0.70663 (harmonic = 0.70663) maximal distance =0.00288156 next E = -689.219397 (d E = -0.00073) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5657774E-03 (-0.1575175E-01) number of electron 559.9999943 magnetization augmentation part 35.1106525 magnetization free energy = -0.676514166412E+03 energy without entropy= -0.676514166412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2825211E-03 (-0.3824509E-03) number of electron 559.9999943 magnetization augmentation part 35.1106047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0414 1.0414 free energy = -0.676514448933E+03 energy without entropy= -0.676514448933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2984537E-04 (-0.1510506E-04) number of electron 559.9999943 magnetization augmentation part 35.1098923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4623 1.0837 1.8408 free energy = -0.676514419088E+03 energy without entropy= -0.676514419088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2991685E-05 (-0.5546658E-05) number of electron 559.9999943 magnetization augmentation part 35.1098923 magnetization free energy = -0.676514416096E+03 energy without entropy= -0.676514416096E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2744 2 -35.2744 3 -34.9007 4 -34.9007 5 -34.8136 6 -34.8136 7 -34.8136 8 -34.8136 9 -38.9043 10 -38.9395 11 -38.8422 12 -38.8422 13 -38.8311 14 -38.8311 15 -38.8311 16 -38.8311 17 -95.0281 18 -95.0281 19 -95.0281 20 -95.0281 21 -94.6842 22 -94.6842 23 -94.6842 24 -94.6842 25 -93.7603 26 -93.7603 27 -93.2176 28 -93.2176 29 -93.0944 30 -93.0944 31 -93.0944 32 -93.0944 33 -74.2680 34 -74.2680 35 -74.2680 36 -74.2680 37 -74.5506 38 -74.5506 39 -74.5506 40 -74.5506 41 -74.4956 42 -74.4956 43 -74.4956 44 -74.4956 45 -74.7047 46 -74.7047 47 -74.7047 48 -74.7047 49 -74.3996 50 -74.3996 51 -74.3996 52 -74.3996 53 -74.3546 54 -74.3546 55 -74.3546 56 -74.3546 57 -74.6150 58 -74.6150 59 -74.6150 60 -74.6150 61 -74.0252 62 -74.0252 63 -74.0252 64 -74.0252 65 -75.0187 66 -75.0187 67 -74.6853 68 -74.6853 69 -74.9369 70 -74.9369 71 -74.9369 72 -74.9369 73 -74.6917 74 -74.6917 75 -74.6917 76 -74.6917 77 -75.2616 78 -75.2616 79 -75.2616 80 -75.2616 81 -74.9388 82 -74.9388 83 -74.9388 84 -74.9388 85 -74.9285 86 -74.9285 87 -38.5181 88 -38.5181 89 -38.9258 90 -38.9258 91 -37.8306 92 -37.8306 93 -38.7641 94 -38.7641 95 -38.0644 96 -38.0644 97 -38.0644 98 -38.0644 99 -38.4076 100 -38.4076 101 -38.4076 102 -38.4076 103 -38.0945 104 -38.0946 105 -38.0945 106 -38.0946 107 -38.3039 108 -38.3039 109 -38.3039 110 -38.3039 111 -38.9401 112 -38.9401 113 -38.9401 114 -38.9401 115 -38.7708 116 -38.7708 117 -38.7708 118 -38.7708 119 -38.4273 120 -38.4273 121 -38.4273 122 -38.4273 123 -38.2389 124 -38.2388 125 -38.2389 126 -38.2388 127 -38.4311 128 -38.4311 129 -38.5674 130 -38.5674 E-fermi : -0.0484 XC(G=0): -8.6668 alpha+bet : -7.9156 Fermi energy: -0.0484125887 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9985 2.00000 2 -27.9985 2.00000 3 -27.6439 2.00000 4 -27.6438 2.00000 5 -27.5514 2.00000 6 -27.5514 2.00000 7 -27.5451 2.00000 8 -27.5450 2.00000 9 -23.4744 2.00000 10 -23.4649 2.00000 11 -23.4053 2.00000 12 -23.4020 2.00000 13 -23.1179 2.00000 14 -23.1124 2.00000 15 -23.0584 2.00000 16 -23.0536 2.00000 17 -20.0140 2.00000 18 -19.9830 2.00000 19 -19.9448 2.00000 20 -19.9087 2.00000 21 -19.7842 2.00000 22 -19.7623 2.00000 23 -19.7329 2.00000 24 -19.7306 2.00000 25 -19.6826 2.00000 26 -19.6565 2.00000 27 -19.6295 2.00000 28 -19.6274 2.00000 29 -19.5564 2.00000 30 -19.5489 2.00000 31 -19.5400 2.00000 32 -19.5326 2.00000 33 -19.5297 2.00000 34 -19.4963 2.00000 35 -19.4938 2.00000 36 -19.4833 2.00000 37 -19.3106 2.00000 38 -19.2804 2.00000 39 -19.2345 2.00000 40 -19.2328 2.00000 41 -19.2196 2.00000 42 -19.2132 2.00000 43 -19.1874 2.00000 44 -19.1835 2.00000 45 -19.1792 2.00000 46 -19.1768 2.00000 47 -19.1233 2.00000 48 -19.1110 2.00000 49 -19.0919 2.00000 50 -19.0575 2.00000 51 -18.9601 2.00000 52 -18.9224 2.00000 53 -18.9206 2.00000 54 -18.9116 2.00000 55 -18.8739 2.00000 56 -18.8595 2.00000 57 -18.8559 2.00000 58 -18.8530 2.00000 59 -18.8222 2.00000 60 -18.8027 2.00000 61 -18.7667 2.00000 62 -18.7428 2.00000 63 -13.4364 2.00000 64 -13.4350 2.00000 65 -12.8756 2.00000 66 -12.8701 2.00000 67 -12.8092 2.00000 68 -12.8062 2.00000 69 -12.7329 2.00000 70 -12.7305 2.00000 71 -11.5110 2.00000 72 -11.5109 2.00000 73 -11.5044 2.00000 74 -11.5021 2.00000 75 -11.4721 2.00000 76 -11.4721 2.00000 77 -11.1828 2.00000 78 -11.1777 2.00000 79 -11.1586 2.00000 80 -11.1528 2.00000 81 -11.1526 2.00000 82 -11.1478 2.00000 83 -11.1292 2.00000 84 -11.1259 2.00000 85 -11.1006 2.00000 86 -11.0970 2.00000 87 -11.0716 2.00000 88 -11.0674 2.00000 89 -11.0484 2.00000 90 -11.0439 2.00000 91 -11.0419 2.00000 92 -11.0417 2.00000 93 -11.0323 2.00000 94 -11.0302 2.00000 95 -9.4953 2.00000 96 -9.3182 2.00000 97 -9.2875 2.00000 98 -9.1120 2.00000 99 -9.0593 2.00000 100 -8.8185 2.00000 101 -8.8119 2.00000 102 -8.6647 2.00000 103 -8.0828 2.00000 104 -7.9289 2.00000 105 -7.8515 2.00000 106 -7.7067 2.00000 107 -7.6933 2.00000 108 -7.6749 2.00000 109 -7.6546 2.00000 110 -7.6210 2.00000 111 -7.5929 2.00000 112 -7.5172 2.00000 113 -7.4835 2.00000 114 -7.4566 2.00000 115 -7.4420 2.00000 116 -7.4263 2.00000 117 -7.4034 2.00000 118 -7.3417 2.00000 119 -7.3300 2.00000 120 -7.3007 2.00000 121 -7.2517 2.00000 122 -7.1844 2.00000 123 -7.1695 2.00000 124 -7.0659 2.00000 125 -7.0298 2.00000 126 -6.9685 2.00000 127 -6.9616 2.00000 128 -6.8581 2.00000 129 -6.7953 2.00000 130 -6.7430 2.00000 131 -6.6571 2.00000 132 -6.6539 2.00000 133 -6.6397 2.00000 134 -6.6005 2.00000 135 -6.5668 2.00000 136 -6.5278 2.00000 137 -6.3794 2.00000 138 -6.3764 2.00000 139 -6.3378 2.00000 140 -6.2428 2.00000 141 -6.2190 2.00000 142 -6.1983 2.00000 143 -6.0966 2.00000 144 -6.0864 2.00000 145 -5.9376 2.00000 146 -5.9374 2.00000 147 -5.7486 2.00000 148 -5.7061 2.00000 149 -5.3543 2.00000 150 -5.3162 2.00000 151 -5.1798 2.00000 152 -5.1578 2.00000 153 -4.9450 2.00000 154 -4.8625 2.00000 155 -4.8578 2.00000 156 -4.8541 2.00000 157 -4.7752 2.00000 158 -4.6887 2.00000 159 -4.6329 2.00000 160 -4.5910 2.00000 161 -4.5827 2.00000 162 -4.5310 2.00000 163 -4.4450 2.00000 164 -4.4303 2.00000 165 -4.3339 2.00000 166 -4.3015 2.00000 167 -4.1384 2.00000 168 -4.1249 2.00000 169 -3.8267 2.00000 170 -3.7499 2.00000 171 -3.7375 2.00000 172 -3.7095 2.00000 173 -3.6575 2.00000 174 -3.6166 2.00000 175 -3.5410 2.00000 176 -3.4995 2.00000 177 -3.4792 2.00000 178 -3.4539 2.00000 179 -3.4245 2.00000 180 -3.3640 2.00000 181 -3.2774 2.00000 182 -3.2710 2.00000 183 -3.2468 2.00000 184 -3.2336 2.00000 185 -3.2164 2.00000 186 -3.1889 2.00000 187 -3.1884 2.00000 188 -3.1490 2.00000 189 -3.1346 2.00000 190 -3.1036 2.00000 191 -3.0731 2.00000 192 -2.9987 2.00000 193 -2.9851 2.00000 194 -2.9784 2.00000 195 -2.9130 2.00000 196 -2.8661 2.00000 197 -2.8337 2.00000 198 -2.8306 2.00000 199 -2.8229 2.00000 200 -2.7595 2.00000 201 -2.7448 2.00000 202 -2.6944 2.00000 203 -2.5842 2.00000 204 -2.5711 2.00000 205 -2.5592 2.00000 206 -2.5290 2.00000 207 -2.5242 2.00000 208 -2.5037 2.00000 209 -2.4035 2.00000 210 -2.3829 2.00000 211 -2.3269 2.00000 212 -2.2947 2.00000 213 -2.2722 2.00000 214 -2.2454 2.00000 215 -2.2301 2.00000 216 -2.2252 2.00000 217 -2.1571 2.00000 218 -2.1279 2.00000 219 -2.0837 2.00000 220 -2.0151 2.00000 221 -1.9633 2.00000 222 -1.9541 2.00000 223 -1.9083 2.00000 224 -1.7756 2.00000 225 -1.7755 2.00000 226 -1.7517 2.00000 227 -1.7415 2.00000 228 -1.7045 2.00000 229 -1.5932 2.00000 230 -1.5816 2.00000 231 -1.5548 2.00000 232 -1.5421 2.00000 233 -1.5090 2.00000 234 -1.4963 2.00000 235 -1.4095 2.00000 236 -1.3880 2.00000 237 -1.3411 2.00000 238 -1.2822 2.00000 239 -1.2650 2.00000 240 -1.2380 2.00000 241 -1.2188 2.00000 242 -1.2013 2.00000 243 -1.1978 2.00000 244 -1.1954 2.00000 245 -1.1492 2.00000 246 -1.1024 2.00000 247 -1.0933 2.00000 248 -1.0686 2.00000 249 -1.0624 2.00000 250 -1.0511 2.00000 251 -1.0470 2.00000 252 -0.9803 2.00000 253 -0.9774 2.00000 254 -0.9584 2.00000 255 -0.9522 2.00000 256 -0.9226 2.00000 257 -0.9158 2.00000 258 -0.8872 2.00000 259 -0.8813 2.00000 260 -0.8703 2.00000 261 -0.8567 2.00000 262 -0.8563 2.00000 263 -0.8438 2.00000 264 -0.8259 2.00000 265 -0.8139 2.00000 266 -0.8136 2.00000 267 -0.7467 2.00000 268 -0.7346 2.00000 269 -0.7104 2.00000 270 -0.7097 2.00000 271 -0.6656 2.00000 272 -0.6509 2.00000 273 -0.6477 2.00000 274 -0.6452 2.00000 275 -0.5721 2.00000 276 -0.5555 2.00000 277 -0.5408 2.00000 278 -0.5388 2.00000 279 -0.3658 2.00000 280 -0.3510 2.00000 281 4.6520 0.00000 282 5.7831 0.00000 283 6.0020 0.00000 284 6.2838 0.00000 285 6.4025 0.00000 286 6.5902 0.00000 287 6.6290 0.00000 288 6.7230 0.00000 289 6.8756 0.00000 290 6.9297 0.00000 291 7.0759 0.00000 292 7.1398 0.00000 293 7.1420 0.00000 294 7.2155 0.00000 295 7.3148 0.00000 296 7.3208 0.00000 297 7.3729 0.00000 298 7.4147 0.00000 299 7.6099 0.00000 300 7.6602 0.00000 301 7.6672 0.00000 302 7.6946 0.00000 303 7.7689 0.00000 304 7.7785 0.00000 305 7.7804 0.00000 306 7.8097 0.00000 307 7.8270 0.00000 308 7.9059 0.00000 309 7.9308 0.00000 310 7.9934 0.00000 311 8.0060 0.00000 312 8.0224 0.00000 313 8.0338 0.00000 314 8.0816 0.00000 315 8.1334 0.00000 316 8.1450 0.00000 317 8.1486 0.00000 318 8.1702 0.00000 319 8.2132 0.00000 320 8.2613 0.00000 321 8.2733 0.00000 322 8.2764 0.00000 323 8.3286 0.00000 324 8.4201 0.00000 325 8.4274 0.00000 326 8.4274 0.00000 327 8.4670 0.00000 328 8.4877 0.00000 329 8.5225 0.00000 330 8.6040 0.00000 331 8.6566 0.00000 332 8.6800 0.00000 333 8.6811 0.00000 334 8.6823 0.00000 335 8.7375 0.00000 336 8.7634 0.00000 337 8.7951 0.00000 338 8.7971 0.00000 339 8.9177 0.00000 340 8.9263 0.00000 341 8.9357 0.00000 342 8.9605 0.00000 343 8.9829 0.00000 344 9.0056 0.00000 345 9.0423 0.00000 346 9.0456 0.00000 347 9.1197 0.00000 348 9.1605 0.00000 349 9.1751 0.00000 350 9.1989 0.00000 351 9.2324 0.00000 352 9.2590 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9985 2.00000 2 -27.9985 2.00000 3 -27.6439 2.00000 4 -27.6439 2.00000 5 -27.5514 2.00000 6 -27.5514 2.00000 7 -27.5450 2.00000 8 -27.5450 2.00000 9 -23.4736 2.00000 10 -23.4657 2.00000 11 -23.4061 2.00000 12 -23.4012 2.00000 13 -23.1184 2.00000 14 -23.1119 2.00000 15 -23.0578 2.00000 16 -23.0542 2.00000 17 -20.0138 2.00000 18 -19.9834 2.00000 19 -19.9444 2.00000 20 -19.9095 2.00000 21 -19.7820 2.00000 22 -19.7616 2.00000 23 -19.7340 2.00000 24 -19.7320 2.00000 25 -19.6827 2.00000 26 -19.6548 2.00000 27 -19.6300 2.00000 28 -19.6297 2.00000 29 -19.5548 2.00000 30 -19.5507 2.00000 31 -19.5443 2.00000 32 -19.5315 2.00000 33 -19.5253 2.00000 34 -19.4989 2.00000 35 -19.4880 2.00000 36 -19.4864 2.00000 37 -19.3077 2.00000 38 -19.2830 2.00000 39 -19.2377 2.00000 40 -19.2296 2.00000 41 -19.2220 2.00000 42 -19.2145 2.00000 43 -19.1882 2.00000 44 -19.1840 2.00000 45 -19.1776 2.00000 46 -19.1755 2.00000 47 -19.1175 2.00000 48 -19.1165 2.00000 49 -19.0853 2.00000 50 -19.0629 2.00000 51 -18.9597 2.00000 52 -18.9224 2.00000 53 -18.9213 2.00000 54 -18.9118 2.00000 55 -18.8744 2.00000 56 -18.8587 2.00000 57 -18.8551 2.00000 58 -18.8532 2.00000 59 -18.8224 2.00000 60 -18.8026 2.00000 61 -18.7668 2.00000 62 -18.7429 2.00000 63 -13.4357 2.00000 64 -13.4357 2.00000 65 -12.8732 2.00000 66 -12.8726 2.00000 67 -12.8080 2.00000 68 -12.8075 2.00000 69 -12.7318 2.00000 70 -12.7313 2.00000 71 -11.5113 2.00000 72 -11.5109 2.00000 73 -11.5037 2.00000 74 -11.5028 2.00000 75 -11.4722 2.00000 76 -11.4720 2.00000 77 -11.1806 2.00000 78 -11.1804 2.00000 79 -11.1586 2.00000 80 -11.1584 2.00000 81 -11.1465 2.00000 82 -11.1465 2.00000 83 -11.1290 2.00000 84 -11.1286 2.00000 85 -11.0984 2.00000 86 -11.0984 2.00000 87 -11.0694 2.00000 88 -11.0694 2.00000 89 -11.0467 2.00000 90 -11.0462 2.00000 91 -11.0420 2.00000 92 -11.0418 2.00000 93 -11.0311 2.00000 94 -11.0311 2.00000 95 -9.4867 2.00000 96 -9.3384 2.00000 97 -9.2748 2.00000 98 -9.1407 2.00000 99 -9.0065 2.00000 100 -8.8695 2.00000 101 -8.7857 2.00000 102 -8.6669 2.00000 103 -8.0695 2.00000 104 -7.9537 2.00000 105 -7.8537 2.00000 106 -7.6942 2.00000 107 -7.6927 2.00000 108 -7.6732 2.00000 109 -7.6452 2.00000 110 -7.6384 2.00000 111 -7.5607 2.00000 112 -7.5517 2.00000 113 -7.4784 2.00000 114 -7.4396 2.00000 115 -7.4272 2.00000 116 -7.4232 2.00000 117 -7.3828 2.00000 118 -7.3756 2.00000 119 -7.3196 2.00000 120 -7.3097 2.00000 121 -7.2407 2.00000 122 -7.1855 2.00000 123 -7.1563 2.00000 124 -7.0880 2.00000 125 -7.0189 2.00000 126 -6.9952 2.00000 127 -6.9696 2.00000 128 -6.9296 2.00000 129 -6.7484 2.00000 130 -6.7164 2.00000 131 -6.6834 2.00000 132 -6.6518 2.00000 133 -6.6139 2.00000 134 -6.5730 2.00000 135 -6.5651 2.00000 136 -6.5269 2.00000 137 -6.4269 2.00000 138 -6.3485 2.00000 139 -6.3462 2.00000 140 -6.2376 2.00000 141 -6.2290 2.00000 142 -6.1989 2.00000 143 -6.0913 2.00000 144 -6.0889 2.00000 145 -5.9456 2.00000 146 -5.9276 2.00000 147 -5.7393 2.00000 148 -5.7155 2.00000 149 -5.3434 2.00000 150 -5.3231 2.00000 151 -5.2026 2.00000 152 -5.1538 2.00000 153 -4.9142 2.00000 154 -4.8987 2.00000 155 -4.8496 2.00000 156 -4.7978 2.00000 157 -4.7679 2.00000 158 -4.7323 2.00000 159 -4.6098 2.00000 160 -4.5910 2.00000 161 -4.5748 2.00000 162 -4.5554 2.00000 163 -4.4411 2.00000 164 -4.4313 2.00000 165 -4.3282 2.00000 166 -4.3253 2.00000 167 -4.1470 2.00000 168 -4.1199 2.00000 169 -3.8373 2.00000 170 -3.7650 2.00000 171 -3.7171 2.00000 172 -3.7056 2.00000 173 -3.6481 2.00000 174 -3.6218 2.00000 175 -3.5613 2.00000 176 -3.5208 2.00000 177 -3.4659 2.00000 178 -3.4586 2.00000 179 -3.4156 2.00000 180 -3.3847 2.00000 181 -3.2752 2.00000 182 -3.2516 2.00000 183 -3.2363 2.00000 184 -3.2267 2.00000 185 -3.1976 2.00000 186 -3.1812 2.00000 187 -3.1736 2.00000 188 -3.1728 2.00000 189 -3.1377 2.00000 190 -3.1032 2.00000 191 -3.0754 2.00000 192 -2.9945 2.00000 193 -2.9878 2.00000 194 -2.9585 2.00000 195 -2.9291 2.00000 196 -2.8902 2.00000 197 -2.8746 2.00000 198 -2.8279 2.00000 199 -2.7973 2.00000 200 -2.7391 2.00000 201 -2.7184 2.00000 202 -2.7051 2.00000 203 -2.5756 2.00000 204 -2.5641 2.00000 205 -2.5500 2.00000 206 -2.5362 2.00000 207 -2.5254 2.00000 208 -2.5095 2.00000 209 -2.4148 2.00000 210 -2.3785 2.00000 211 -2.3126 2.00000 212 -2.3101 2.00000 213 -2.2622 2.00000 214 -2.2524 2.00000 215 -2.2179 2.00000 216 -2.2108 2.00000 217 -2.1651 2.00000 218 -2.1332 2.00000 219 -2.1191 2.00000 220 -2.0008 2.00000 221 -1.9731 2.00000 222 -1.9481 2.00000 223 -1.8977 2.00000 224 -1.7855 2.00000 225 -1.7822 2.00000 226 -1.7496 2.00000 227 -1.7313 2.00000 228 -1.7207 2.00000 229 -1.5887 2.00000 230 -1.5861 2.00000 231 -1.5411 2.00000 232 -1.5367 2.00000 233 -1.5182 2.00000 234 -1.4655 2.00000 235 -1.4109 2.00000 236 -1.4013 2.00000 237 -1.3406 2.00000 238 -1.2822 2.00000 239 -1.2786 2.00000 240 -1.2297 2.00000 241 -1.2263 2.00000 242 -1.2030 2.00000 243 -1.1919 2.00000 244 -1.1774 2.00000 245 -1.1416 2.00000 246 -1.1218 2.00000 247 -1.1013 2.00000 248 -1.0903 2.00000 249 -1.0582 2.00000 250 -1.0309 2.00000 251 -1.0243 2.00000 252 -1.0169 2.00000 253 -0.9871 2.00000 254 -0.9656 2.00000 255 -0.9378 2.00000 256 -0.9276 2.00000 257 -0.9259 2.00000 258 -0.9001 2.00000 259 -0.8944 2.00000 260 -0.8670 2.00000 261 -0.8641 2.00000 262 -0.8262 2.00000 263 -0.8248 2.00000 264 -0.8046 2.00000 265 -0.7958 2.00000 266 -0.7816 2.00000 267 -0.7735 2.00000 268 -0.7418 2.00000 269 -0.7224 2.00000 270 -0.7218 2.00000 271 -0.6834 2.00000 272 -0.6568 2.00000 273 -0.6541 2.00000 274 -0.6368 2.00000 275 -0.5764 2.00000 276 -0.5645 2.00000 277 -0.5609 2.00000 278 -0.4843 2.00000 279 -0.3745 2.00000 280 -0.3629 2.00000 281 4.9997 0.00000 282 5.1793 0.00000 283 6.1038 0.00000 284 6.1848 0.00000 285 6.4179 0.00000 286 6.6043 0.00000 287 6.6434 0.00000 288 6.7858 0.00000 289 6.9286 0.00000 290 7.0387 0.00000 291 7.1075 0.00000 292 7.1961 0.00000 293 7.2755 0.00000 294 7.2940 0.00000 295 7.3169 0.00000 296 7.3640 0.00000 297 7.3865 0.00000 298 7.4949 0.00000 299 7.5586 0.00000 300 7.5632 0.00000 301 7.6291 0.00000 302 7.6341 0.00000 303 7.7135 0.00000 304 7.7672 0.00000 305 7.7721 0.00000 306 7.7996 0.00000 307 7.8814 0.00000 308 7.9074 0.00000 309 7.9113 0.00000 310 7.9507 0.00000 311 7.9659 0.00000 312 8.0007 0.00000 313 8.0300 0.00000 314 8.0425 0.00000 315 8.0855 0.00000 316 8.0931 0.00000 317 8.1409 0.00000 318 8.1870 0.00000 319 8.2171 0.00000 320 8.2480 0.00000 321 8.2991 0.00000 322 8.3120 0.00000 323 8.3498 0.00000 324 8.3959 0.00000 325 8.4398 0.00000 326 8.4473 0.00000 327 8.4772 0.00000 328 8.4849 0.00000 329 8.5253 0.00000 330 8.5366 0.00000 331 8.5763 0.00000 332 8.6374 0.00000 333 8.6463 0.00000 334 8.7128 0.00000 335 8.7281 0.00000 336 8.7966 0.00000 337 8.7986 0.00000 338 8.8441 0.00000 339 8.8625 0.00000 340 8.9411 0.00000 341 8.9444 0.00000 342 8.9779 0.00000 343 8.9785 0.00000 344 9.0130 0.00000 345 9.0257 0.00000 346 9.0343 0.00000 347 9.1349 0.00000 348 9.1764 0.00000 349 9.1951 0.00000 350 9.2061 0.00000 351 9.2275 0.00000 352 9.2601 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9985 2.00000 2 -27.9985 2.00000 3 -27.6439 2.00000 4 -27.6438 2.00000 5 -27.5514 2.00000 6 -27.5514 2.00000 7 -27.5451 2.00000 8 -27.5450 2.00000 9 -23.4728 2.00000 10 -23.4665 2.00000 11 -23.4070 2.00000 12 -23.4004 2.00000 13 -23.1190 2.00000 14 -23.1113 2.00000 15 -23.0573 2.00000 16 -23.0548 2.00000 17 -20.0144 2.00000 18 -19.9827 2.00000 19 -19.9446 2.00000 20 -19.9092 2.00000 21 -19.7799 2.00000 22 -19.7618 2.00000 23 -19.7354 2.00000 24 -19.7329 2.00000 25 -19.6831 2.00000 26 -19.6533 2.00000 27 -19.6321 2.00000 28 -19.6302 2.00000 29 -19.5521 2.00000 30 -19.5514 2.00000 31 -19.5498 2.00000 32 -19.5303 2.00000 33 -19.5209 2.00000 34 -19.5017 2.00000 35 -19.4883 2.00000 36 -19.4850 2.00000 37 -19.3036 2.00000 38 -19.2854 2.00000 39 -19.2438 2.00000 40 -19.2252 2.00000 41 -19.2242 2.00000 42 -19.2153 2.00000 43 -19.1909 2.00000 44 -19.1794 2.00000 45 -19.1772 2.00000 46 -19.1769 2.00000 47 -19.1209 2.00000 48 -19.1092 2.00000 49 -19.0811 2.00000 50 -19.0695 2.00000 51 -18.9600 2.00000 52 -18.9216 2.00000 53 -18.9216 2.00000 54 -18.9127 2.00000 55 -18.8750 2.00000 56 -18.8576 2.00000 57 -18.8545 2.00000 58 -18.8537 2.00000 59 -18.8225 2.00000 60 -18.8025 2.00000 61 -18.7670 2.00000 62 -18.7430 2.00000 63 -13.4365 2.00000 64 -13.4349 2.00000 65 -12.8753 2.00000 66 -12.8706 2.00000 67 -12.8085 2.00000 68 -12.8066 2.00000 69 -12.7332 2.00000 70 -12.7299 2.00000 71 -11.5117 2.00000 72 -11.5107 2.00000 73 -11.5035 2.00000 74 -11.5030 2.00000 75 -11.4722 2.00000 76 -11.4719 2.00000 77 -11.1826 2.00000 78 -11.1779 2.00000 79 -11.1582 2.00000 80 -11.1538 2.00000 81 -11.1533 2.00000 82 -11.1473 2.00000 83 -11.1301 2.00000 84 -11.1253 2.00000 85 -11.1002 2.00000 86 -11.0980 2.00000 87 -11.0718 2.00000 88 -11.0671 2.00000 89 -11.0489 2.00000 90 -11.0433 2.00000 91 -11.0427 2.00000 92 -11.0413 2.00000 93 -11.0322 2.00000 94 -11.0303 2.00000 95 -9.4947 2.00000 96 -9.3125 2.00000 97 -9.2787 2.00000 98 -9.1275 2.00000 99 -9.0316 2.00000 100 -8.8569 2.00000 101 -8.8471 2.00000 102 -8.6133 2.00000 103 -8.0744 2.00000 104 -7.9428 2.00000 105 -7.8590 2.00000 106 -7.7255 2.00000 107 -7.6885 2.00000 108 -7.6707 2.00000 109 -7.6462 2.00000 110 -7.6200 2.00000 111 -7.6144 2.00000 112 -7.4854 2.00000 113 -7.4591 2.00000 114 -7.4535 2.00000 115 -7.4352 2.00000 116 -7.4212 2.00000 117 -7.3924 2.00000 118 -7.3523 2.00000 119 -7.3162 2.00000 120 -7.2980 2.00000 121 -7.2390 2.00000 122 -7.2161 2.00000 123 -7.1961 2.00000 124 -7.0887 2.00000 125 -7.0227 2.00000 126 -6.9704 2.00000 127 -6.9554 2.00000 128 -6.8901 2.00000 129 -6.8248 2.00000 130 -6.7500 2.00000 131 -6.6435 2.00000 132 -6.6324 2.00000 133 -6.6174 2.00000 134 -6.5690 2.00000 135 -6.5407 2.00000 136 -6.5401 2.00000 137 -6.4226 2.00000 138 -6.3715 2.00000 139 -6.3453 2.00000 140 -6.2338 2.00000 141 -6.2268 2.00000 142 -6.1922 2.00000 143 -6.1005 2.00000 144 -6.0829 2.00000 145 -5.9558 2.00000 146 -5.9154 2.00000 147 -5.7302 2.00000 148 -5.7250 2.00000 149 -5.3721 2.00000 150 -5.2749 2.00000 151 -5.2256 2.00000 152 -5.1504 2.00000 153 -4.9419 2.00000 154 -4.8970 2.00000 155 -4.8109 2.00000 156 -4.7920 2.00000 157 -4.7870 2.00000 158 -4.6862 2.00000 159 -4.6609 2.00000 160 -4.5780 2.00000 161 -4.5606 2.00000 162 -4.5521 2.00000 163 -4.5103 2.00000 164 -4.3734 2.00000 165 -4.3422 2.00000 166 -4.3315 2.00000 167 -4.1520 2.00000 168 -4.1148 2.00000 169 -3.8525 2.00000 170 -3.7407 2.00000 171 -3.7377 2.00000 172 -3.6991 2.00000 173 -3.6488 2.00000 174 -3.6413 2.00000 175 -3.5232 2.00000 176 -3.5114 2.00000 177 -3.4966 2.00000 178 -3.4301 2.00000 179 -3.4113 2.00000 180 -3.4062 2.00000 181 -3.2954 2.00000 182 -3.2725 2.00000 183 -3.2385 2.00000 184 -3.2211 2.00000 185 -3.2009 2.00000 186 -3.1772 2.00000 187 -3.1706 2.00000 188 -3.1595 2.00000 189 -3.1096 2.00000 190 -3.1012 2.00000 191 -3.0832 2.00000 192 -3.0200 2.00000 193 -3.0046 2.00000 194 -2.9440 2.00000 195 -2.9144 2.00000 196 -2.8835 2.00000 197 -2.8602 2.00000 198 -2.8137 2.00000 199 -2.7920 2.00000 200 -2.7378 2.00000 201 -2.7312 2.00000 202 -2.6867 2.00000 203 -2.5848 2.00000 204 -2.5728 2.00000 205 -2.5568 2.00000 206 -2.5433 2.00000 207 -2.5259 2.00000 208 -2.4920 2.00000 209 -2.4266 2.00000 210 -2.3767 2.00000 211 -2.3314 2.00000 212 -2.2735 2.00000 213 -2.2730 2.00000 214 -2.2627 2.00000 215 -2.2074 2.00000 216 -2.2034 2.00000 217 -2.1996 2.00000 218 -2.1109 2.00000 219 -2.0747 2.00000 220 -2.0286 2.00000 221 -1.9585 2.00000 222 -1.9579 2.00000 223 -1.9110 2.00000 224 -1.7969 2.00000 225 -1.7730 2.00000 226 -1.7702 2.00000 227 -1.7487 2.00000 228 -1.7068 2.00000 229 -1.5946 2.00000 230 -1.5707 2.00000 231 -1.5455 2.00000 232 -1.5248 2.00000 233 -1.5233 2.00000 234 -1.4596 2.00000 235 -1.4086 2.00000 236 -1.3961 2.00000 237 -1.3543 2.00000 238 -1.2790 2.00000 239 -1.2695 2.00000 240 -1.2612 2.00000 241 -1.2387 2.00000 242 -1.2042 2.00000 243 -1.1844 2.00000 244 -1.1812 2.00000 245 -1.1420 2.00000 246 -1.1230 2.00000 247 -1.0822 2.00000 248 -1.0749 2.00000 249 -1.0671 2.00000 250 -1.0480 2.00000 251 -1.0213 2.00000 252 -1.0063 2.00000 253 -0.9656 2.00000 254 -0.9623 2.00000 255 -0.9539 2.00000 256 -0.9168 2.00000 257 -0.9127 2.00000 258 -0.8970 2.00000 259 -0.8932 2.00000 260 -0.8893 2.00000 261 -0.8778 2.00000 262 -0.8411 2.00000 263 -0.8403 2.00000 264 -0.8092 2.00000 265 -0.7924 2.00000 266 -0.7750 2.00000 267 -0.7740 2.00000 268 -0.7180 2.00000 269 -0.7149 2.00000 270 -0.7009 2.00000 271 -0.6863 2.00000 272 -0.6784 2.00000 273 -0.6542 2.00000 274 -0.6372 2.00000 275 -0.5867 2.00000 276 -0.5638 2.00000 277 -0.5610 2.00000 278 -0.4917 2.00000 279 -0.3709 2.00000 280 -0.3544 2.00000 281 5.1804 0.00000 282 5.3969 0.00000 283 5.4482 0.00000 284 5.9774 0.00000 285 6.5463 0.00000 286 6.6578 0.00000 287 6.8761 0.00000 288 6.9446 0.00000 289 6.9523 0.00000 290 7.1042 0.00000 291 7.1160 0.00000 292 7.1408 0.00000 293 7.2715 0.00000 294 7.3495 0.00000 295 7.3739 0.00000 296 7.3785 0.00000 297 7.4013 0.00000 298 7.4489 0.00000 299 7.4489 0.00000 300 7.5419 0.00000 301 7.5721 0.00000 302 7.7348 0.00000 303 7.7403 0.00000 304 7.7575 0.00000 305 7.7902 0.00000 306 7.8359 0.00000 307 7.8368 0.00000 308 7.9076 0.00000 309 7.9177 0.00000 310 7.9418 0.00000 311 7.9652 0.00000 312 7.9773 0.00000 313 8.0313 0.00000 314 8.0496 0.00000 315 8.0672 0.00000 316 8.0879 0.00000 317 8.1348 0.00000 318 8.1387 0.00000 319 8.1797 0.00000 320 8.2418 0.00000 321 8.2450 0.00000 322 8.2539 0.00000 323 8.4061 0.00000 324 8.4095 0.00000 325 8.4293 0.00000 326 8.4501 0.00000 327 8.4800 0.00000 328 8.4965 0.00000 329 8.5682 0.00000 330 8.5727 0.00000 331 8.6223 0.00000 332 8.6916 0.00000 333 8.6919 0.00000 334 8.7414 0.00000 335 8.7460 0.00000 336 8.7785 0.00000 337 8.7825 0.00000 338 8.8055 0.00000 339 8.8177 0.00000 340 8.8422 0.00000 341 8.8946 0.00000 342 8.8995 0.00000 343 8.9224 0.00000 344 9.0316 0.00000 345 9.0546 0.00000 346 9.0547 0.00000 347 9.0578 0.00000 348 9.0973 0.00000 349 9.1291 0.00000 350 9.2119 0.00000 351 9.2321 0.00000 352 9.2377 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9985 2.00000 2 -27.9985 2.00000 3 -27.6439 2.00000 4 -27.6438 2.00000 5 -27.5514 2.00000 6 -27.5513 2.00000 7 -27.5451 2.00000 8 -27.5450 2.00000 9 -23.4741 2.00000 10 -23.4646 2.00000 11 -23.4051 2.00000 12 -23.4019 2.00000 13 -23.1182 2.00000 14 -23.1127 2.00000 15 -23.0585 2.00000 16 -23.0538 2.00000 17 -20.0216 2.00000 18 -19.9923 2.00000 19 -19.9378 2.00000 20 -19.8993 2.00000 21 -19.7783 2.00000 22 -19.7696 2.00000 23 -19.7302 2.00000 24 -19.7283 2.00000 25 -19.6766 2.00000 26 -19.6609 2.00000 27 -19.6298 2.00000 28 -19.6266 2.00000 29 -19.5576 2.00000 30 -19.5483 2.00000 31 -19.5478 2.00000 32 -19.5467 2.00000 33 -19.5251 2.00000 34 -19.4926 2.00000 35 -19.4856 2.00000 36 -19.4773 2.00000 37 -19.3070 2.00000 38 -19.2795 2.00000 39 -19.2345 2.00000 40 -19.2328 2.00000 41 -19.2190 2.00000 42 -19.2134 2.00000 43 -19.1893 2.00000 44 -19.1858 2.00000 45 -19.1783 2.00000 46 -19.1645 2.00000 47 -19.1181 2.00000 48 -19.1121 2.00000 49 -19.1003 2.00000 50 -19.0624 2.00000 51 -18.9591 2.00000 52 -18.9248 2.00000 53 -18.9219 2.00000 54 -18.9141 2.00000 55 -18.8740 2.00000 56 -18.8593 2.00000 57 -18.8566 2.00000 58 -18.8564 2.00000 59 -18.8216 2.00000 60 -18.8017 2.00000 61 -18.7666 2.00000 62 -18.7428 2.00000 63 -13.4388 2.00000 64 -13.4383 2.00000 65 -12.8776 2.00000 66 -12.8725 2.00000 67 -12.7994 2.00000 68 -12.7984 2.00000 69 -12.7335 2.00000 70 -12.7292 2.00000 71 -11.5121 2.00000 72 -11.5114 2.00000 73 -11.5045 2.00000 74 -11.5026 2.00000 75 -11.4754 2.00000 76 -11.4748 2.00000 77 -11.1832 2.00000 78 -11.1782 2.00000 79 -11.1590 2.00000 80 -11.1531 2.00000 81 -11.1524 2.00000 82 -11.1477 2.00000 83 -11.1308 2.00000 84 -11.1266 2.00000 85 -11.1004 2.00000 86 -11.0969 2.00000 87 -11.0718 2.00000 88 -11.0672 2.00000 89 -11.0475 2.00000 90 -11.0441 2.00000 91 -11.0434 2.00000 92 -11.0418 2.00000 93 -11.0325 2.00000 94 -11.0298 2.00000 95 -9.4579 2.00000 96 -9.2664 2.00000 97 -9.2468 2.00000 98 -9.0875 2.00000 99 -9.0640 2.00000 100 -8.8848 2.00000 101 -8.8810 2.00000 102 -8.7221 2.00000 103 -8.0458 2.00000 104 -7.9755 2.00000 105 -7.9112 2.00000 106 -7.7033 2.00000 107 -7.6981 2.00000 108 -7.6782 2.00000 109 -7.6501 2.00000 110 -7.6178 2.00000 111 -7.5942 2.00000 112 -7.5089 2.00000 113 -7.4919 2.00000 114 -7.4535 2.00000 115 -7.4407 2.00000 116 -7.4188 2.00000 117 -7.3889 2.00000 118 -7.3379 2.00000 119 -7.3095 2.00000 120 -7.2845 2.00000 121 -7.2839 2.00000 122 -7.1906 2.00000 123 -7.1425 2.00000 124 -7.0871 2.00000 125 -7.0352 2.00000 126 -6.9319 2.00000 127 -6.9145 2.00000 128 -6.9031 2.00000 129 -6.7490 2.00000 130 -6.7328 2.00000 131 -6.6809 2.00000 132 -6.6537 2.00000 133 -6.5941 2.00000 134 -6.5921 2.00000 135 -6.5597 2.00000 136 -6.5153 2.00000 137 -6.4046 2.00000 138 -6.3431 2.00000 139 -6.2846 2.00000 140 -6.2784 2.00000 141 -6.2681 2.00000 142 -6.1618 2.00000 143 -6.1336 2.00000 144 -6.1320 2.00000 145 -5.9459 2.00000 146 -5.9271 2.00000 147 -5.7448 2.00000 148 -5.7028 2.00000 149 -5.3610 2.00000 150 -5.2876 2.00000 151 -5.1594 2.00000 152 -5.1359 2.00000 153 -4.9794 2.00000 154 -4.8817 2.00000 155 -4.8364 2.00000 156 -4.8195 2.00000 157 -4.7967 2.00000 158 -4.6711 2.00000 159 -4.6542 2.00000 160 -4.6115 2.00000 161 -4.5839 2.00000 162 -4.5637 2.00000 163 -4.4692 2.00000 164 -4.3680 2.00000 165 -4.3111 2.00000 166 -4.2728 2.00000 167 -4.2280 2.00000 168 -4.2006 2.00000 169 -3.8156 2.00000 170 -3.8079 2.00000 171 -3.7748 2.00000 172 -3.6653 2.00000 173 -3.6115 2.00000 174 -3.5823 2.00000 175 -3.5114 2.00000 176 -3.4667 2.00000 177 -3.4054 2.00000 178 -3.3653 2.00000 179 -3.3588 2.00000 180 -3.3110 2.00000 181 -3.2995 2.00000 182 -3.2723 2.00000 183 -3.2109 2.00000 184 -3.2039 2.00000 185 -3.1969 2.00000 186 -3.1930 2.00000 187 -3.1523 2.00000 188 -3.1515 2.00000 189 -3.1282 2.00000 190 -3.1213 2.00000 191 -3.0754 2.00000 192 -3.0484 2.00000 193 -3.0480 2.00000 194 -2.9756 2.00000 195 -2.9455 2.00000 196 -2.9219 2.00000 197 -2.8936 2.00000 198 -2.8717 2.00000 199 -2.8111 2.00000 200 -2.7756 2.00000 201 -2.7482 2.00000 202 -2.6699 2.00000 203 -2.6296 2.00000 204 -2.6119 2.00000 205 -2.6102 2.00000 206 -2.6012 2.00000 207 -2.5355 2.00000 208 -2.5219 2.00000 209 -2.3995 2.00000 210 -2.3858 2.00000 211 -2.3292 2.00000 212 -2.3152 2.00000 213 -2.2458 2.00000 214 -2.2421 2.00000 215 -2.2050 2.00000 216 -2.1881 2.00000 217 -2.1494 2.00000 218 -2.0349 2.00000 219 -2.0148 2.00000 220 -2.0070 2.00000 221 -1.9616 2.00000 222 -1.9487 2.00000 223 -1.8671 2.00000 224 -1.7858 2.00000 225 -1.7601 2.00000 226 -1.7551 2.00000 227 -1.7497 2.00000 228 -1.7433 2.00000 229 -1.5651 2.00000 230 -1.5607 2.00000 231 -1.5421 2.00000 232 -1.5404 2.00000 233 -1.5174 2.00000 234 -1.4837 2.00000 235 -1.4325 2.00000 236 -1.4093 2.00000 237 -1.3422 2.00000 238 -1.3088 2.00000 239 -1.2757 2.00000 240 -1.2378 2.00000 241 -1.2095 2.00000 242 -1.1993 2.00000 243 -1.1858 2.00000 244 -1.1826 2.00000 245 -1.1517 2.00000 246 -1.1177 2.00000 247 -1.0893 2.00000 248 -1.0715 2.00000 249 -1.0517 2.00000 250 -1.0396 2.00000 251 -1.0083 2.00000 252 -0.9990 2.00000 253 -0.9763 2.00000 254 -0.9488 2.00000 255 -0.9429 2.00000 256 -0.9326 2.00000 257 -0.9161 2.00000 258 -0.9142 2.00000 259 -0.9007 2.00000 260 -0.8984 2.00000 261 -0.8667 2.00000 262 -0.8644 2.00000 263 -0.8510 2.00000 264 -0.8311 2.00000 265 -0.8128 2.00000 266 -0.7950 2.00000 267 -0.7531 2.00000 268 -0.7530 2.00000 269 -0.7381 2.00000 270 -0.7239 2.00000 271 -0.7238 2.00000 272 -0.6609 2.00000 273 -0.6521 2.00000 274 -0.6458 2.00000 275 -0.5739 2.00000 276 -0.5663 2.00000 277 -0.5538 2.00000 278 -0.5327 2.00000 279 -0.3692 2.00000 280 -0.3432 2.00000 281 5.2172 0.00000 282 5.4670 0.00000 283 6.2236 0.00000 284 6.2269 0.00000 285 6.3496 0.00000 286 6.4395 0.00000 287 6.5632 0.00000 288 6.7720 0.00000 289 6.7970 0.00000 290 6.8788 0.00000 291 7.0258 0.00000 292 7.0685 0.00000 293 7.1224 0.00000 294 7.1409 0.00000 295 7.2690 0.00000 296 7.3179 0.00000 297 7.3290 0.00000 298 7.3535 0.00000 299 7.3733 0.00000 300 7.6051 0.00000 301 7.6159 0.00000 302 7.6285 0.00000 303 7.7277 0.00000 304 7.7657 0.00000 305 7.7809 0.00000 306 7.8283 0.00000 307 7.8698 0.00000 308 7.9303 0.00000 309 7.9557 0.00000 310 8.0410 0.00000 311 8.0414 0.00000 312 8.0509 0.00000 313 8.0778 0.00000 314 8.0785 0.00000 315 8.1157 0.00000 316 8.1757 0.00000 317 8.2206 0.00000 318 8.2417 0.00000 319 8.2431 0.00000 320 8.2816 0.00000 321 8.3279 0.00000 322 8.3873 0.00000 323 8.3925 0.00000 324 8.4017 0.00000 325 8.4921 0.00000 326 8.5185 0.00000 327 8.5310 0.00000 328 8.5489 0.00000 329 8.5504 0.00000 330 8.5771 0.00000 331 8.5911 0.00000 332 8.7483 0.00000 333 8.7551 0.00000 334 8.7650 0.00000 335 8.7839 0.00000 336 8.7858 0.00000 337 8.8203 0.00000 338 8.8757 0.00000 339 8.8814 0.00000 340 8.9051 0.00000 341 8.9145 0.00000 342 8.9309 0.00000 343 8.9772 0.00000 344 8.9952 0.00000 345 9.0762 0.00000 346 9.0835 0.00000 347 9.0943 0.00000 348 9.1234 0.00000 349 9.1283 0.00000 350 9.1317 0.00000 351 9.2312 0.00000 352 9.2786 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9985 2.00000 2 -27.9985 2.00000 3 -27.6439 2.00000 4 -27.6439 2.00000 5 -27.5514 2.00000 6 -27.5514 2.00000 7 -27.5450 2.00000 8 -27.5450 2.00000 9 -23.4734 2.00000 10 -23.4654 2.00000 11 -23.4060 2.00000 12 -23.4010 2.00000 13 -23.1187 2.00000 14 -23.1122 2.00000 15 -23.0580 2.00000 16 -23.0543 2.00000 17 -20.0215 2.00000 18 -19.9927 2.00000 19 -19.9379 2.00000 20 -19.8999 2.00000 21 -19.7762 2.00000 22 -19.7687 2.00000 23 -19.7316 2.00000 24 -19.7306 2.00000 25 -19.6751 2.00000 26 -19.6615 2.00000 27 -19.6297 2.00000 28 -19.6283 2.00000 29 -19.5584 2.00000 30 -19.5522 2.00000 31 -19.5479 2.00000 32 -19.5425 2.00000 33 -19.5241 2.00000 34 -19.4922 2.00000 35 -19.4893 2.00000 36 -19.4747 2.00000 37 -19.3034 2.00000 38 -19.2827 2.00000 39 -19.2377 2.00000 40 -19.2294 2.00000 41 -19.2208 2.00000 42 -19.2144 2.00000 43 -19.1895 2.00000 44 -19.1860 2.00000 45 -19.1771 2.00000 46 -19.1665 2.00000 47 -19.1165 2.00000 48 -19.1127 2.00000 49 -19.0928 2.00000 50 -19.0679 2.00000 51 -18.9605 2.00000 52 -18.9250 2.00000 53 -18.9210 2.00000 54 -18.9145 2.00000 55 -18.8746 2.00000 56 -18.8587 2.00000 57 -18.8573 2.00000 58 -18.8553 2.00000 59 -18.8218 2.00000 60 -18.8019 2.00000 61 -18.7667 2.00000 62 -18.7430 2.00000 63 -13.4387 2.00000 64 -13.4384 2.00000 65 -12.8753 2.00000 66 -12.8749 2.00000 67 -12.7992 2.00000 68 -12.7985 2.00000 69 -12.7312 2.00000 70 -12.7311 2.00000 71 -11.5121 2.00000 72 -11.5117 2.00000 73 -11.5039 2.00000 74 -11.5031 2.00000 75 -11.4752 2.00000 76 -11.4749 2.00000 77 -11.1811 2.00000 78 -11.1810 2.00000 79 -11.1587 2.00000 80 -11.1583 2.00000 81 -11.1466 2.00000 82 -11.1465 2.00000 83 -11.1302 2.00000 84 -11.1299 2.00000 85 -11.0984 2.00000 86 -11.0983 2.00000 87 -11.0695 2.00000 88 -11.0693 2.00000 89 -11.0460 2.00000 90 -11.0457 2.00000 91 -11.0429 2.00000 92 -11.0427 2.00000 93 -11.0311 2.00000 94 -11.0310 2.00000 95 -9.4580 2.00000 96 -9.2657 2.00000 97 -9.2451 2.00000 98 -9.0826 2.00000 99 -9.0641 2.00000 100 -8.8953 2.00000 101 -8.8814 2.00000 102 -8.7181 2.00000 103 -8.0439 2.00000 104 -7.9783 2.00000 105 -7.9092 2.00000 106 -7.7097 2.00000 107 -7.7086 2.00000 108 -7.6601 2.00000 109 -7.6476 2.00000 110 -7.6151 2.00000 111 -7.5737 2.00000 112 -7.5671 2.00000 113 -7.5091 2.00000 114 -7.4387 2.00000 115 -7.4192 2.00000 116 -7.3874 2.00000 117 -7.3790 2.00000 118 -7.3634 2.00000 119 -7.3026 2.00000 120 -7.2836 2.00000 121 -7.2727 2.00000 122 -7.1949 2.00000 123 -7.1553 2.00000 124 -7.0839 2.00000 125 -7.0562 2.00000 126 -6.9234 2.00000 127 -6.9033 2.00000 128 -6.8938 2.00000 129 -6.7720 2.00000 130 -6.7328 2.00000 131 -6.6880 2.00000 132 -6.6803 2.00000 133 -6.5906 2.00000 134 -6.5602 2.00000 135 -6.5511 2.00000 136 -6.5419 2.00000 137 -6.3870 2.00000 138 -6.3075 2.00000 139 -6.3039 2.00000 140 -6.2904 2.00000 141 -6.2646 2.00000 142 -6.1544 2.00000 143 -6.1495 2.00000 144 -6.1318 2.00000 145 -5.9412 2.00000 146 -5.9302 2.00000 147 -5.7326 2.00000 148 -5.7161 2.00000 149 -5.3362 2.00000 150 -5.2974 2.00000 151 -5.1646 2.00000 152 -5.1573 2.00000 153 -4.9337 2.00000 154 -4.9333 2.00000 155 -4.8289 2.00000 156 -4.7992 2.00000 157 -4.7630 2.00000 158 -4.7340 2.00000 159 -4.6198 2.00000 160 -4.5991 2.00000 161 -4.5984 2.00000 162 -4.5713 2.00000 163 -4.4311 2.00000 164 -4.4208 2.00000 165 -4.3095 2.00000 166 -4.2797 2.00000 167 -4.2335 2.00000 168 -4.1948 2.00000 169 -3.8206 2.00000 170 -3.8123 2.00000 171 -3.7679 2.00000 172 -3.6528 2.00000 173 -3.6019 2.00000 174 -3.5983 2.00000 175 -3.5217 2.00000 176 -3.4523 2.00000 177 -3.3877 2.00000 178 -3.3566 2.00000 179 -3.3525 2.00000 180 -3.3397 2.00000 181 -3.3175 2.00000 182 -3.2564 2.00000 183 -3.2308 2.00000 184 -3.2173 2.00000 185 -3.1967 2.00000 186 -3.1793 2.00000 187 -3.1666 2.00000 188 -3.1341 2.00000 189 -3.1187 2.00000 190 -3.1069 2.00000 191 -3.0734 2.00000 192 -3.0611 2.00000 193 -3.0400 2.00000 194 -2.9605 2.00000 195 -2.9391 2.00000 196 -2.9187 2.00000 197 -2.8793 2.00000 198 -2.8654 2.00000 199 -2.7860 2.00000 200 -2.7821 2.00000 201 -2.7461 2.00000 202 -2.7394 2.00000 203 -2.6334 2.00000 204 -2.6288 2.00000 205 -2.6054 2.00000 206 -2.5818 2.00000 207 -2.5378 2.00000 208 -2.5280 2.00000 209 -2.3916 2.00000 210 -2.3598 2.00000 211 -2.3279 2.00000 212 -2.3109 2.00000 213 -2.2589 2.00000 214 -2.2509 2.00000 215 -2.1891 2.00000 216 -2.1815 2.00000 217 -2.1656 2.00000 218 -2.0507 2.00000 219 -2.0425 2.00000 220 -1.9735 2.00000 221 -1.9571 2.00000 222 -1.9538 2.00000 223 -1.8739 2.00000 224 -1.7765 2.00000 225 -1.7747 2.00000 226 -1.7655 2.00000 227 -1.7568 2.00000 228 -1.7431 2.00000 229 -1.5698 2.00000 230 -1.5534 2.00000 231 -1.5470 2.00000 232 -1.5368 2.00000 233 -1.4925 2.00000 234 -1.4790 2.00000 235 -1.4370 2.00000 236 -1.4021 2.00000 237 -1.3458 2.00000 238 -1.3198 2.00000 239 -1.2738 2.00000 240 -1.2328 2.00000 241 -1.2120 2.00000 242 -1.1988 2.00000 243 -1.1896 2.00000 244 -1.1815 2.00000 245 -1.1343 2.00000 246 -1.1333 2.00000 247 -1.1011 2.00000 248 -1.0593 2.00000 249 -1.0576 2.00000 250 -1.0308 2.00000 251 -1.0071 2.00000 252 -0.9938 2.00000 253 -0.9892 2.00000 254 -0.9882 2.00000 255 -0.9475 2.00000 256 -0.9379 2.00000 257 -0.9112 2.00000 258 -0.9007 2.00000 259 -0.8982 2.00000 260 -0.8842 2.00000 261 -0.8590 2.00000 262 -0.8451 2.00000 263 -0.8259 2.00000 264 -0.8177 2.00000 265 -0.8048 2.00000 266 -0.7937 2.00000 267 -0.7896 2.00000 268 -0.7622 2.00000 269 -0.7272 2.00000 270 -0.7261 2.00000 271 -0.7149 2.00000 272 -0.6805 2.00000 273 -0.6550 2.00000 274 -0.6483 2.00000 275 -0.5985 2.00000 276 -0.5783 2.00000 277 -0.5636 2.00000 278 -0.4802 2.00000 279 -0.3703 2.00000 280 -0.3609 2.00000 281 5.3856 0.00000 282 5.6990 0.00000 283 5.7979 0.00000 284 5.8758 0.00000 285 6.4057 0.00000 286 6.4735 0.00000 287 6.6163 0.00000 288 6.7458 0.00000 289 6.7568 0.00000 290 6.9033 0.00000 291 7.0931 0.00000 292 7.1018 0.00000 293 7.1654 0.00000 294 7.2711 0.00000 295 7.2948 0.00000 296 7.3697 0.00000 297 7.3708 0.00000 298 7.4632 0.00000 299 7.5101 0.00000 300 7.5183 0.00000 301 7.5888 0.00000 302 7.6483 0.00000 303 7.6533 0.00000 304 7.7926 0.00000 305 7.8270 0.00000 306 7.8347 0.00000 307 7.8846 0.00000 308 7.9128 0.00000 309 7.9169 0.00000 310 7.9530 0.00000 311 8.0279 0.00000 312 8.0306 0.00000 313 8.0605 0.00000 314 8.1087 0.00000 315 8.1208 0.00000 316 8.1629 0.00000 317 8.1984 0.00000 318 8.2031 0.00000 319 8.2543 0.00000 320 8.2544 0.00000 321 8.3687 0.00000 322 8.3711 0.00000 323 8.4032 0.00000 324 8.4156 0.00000 325 8.4645 0.00000 326 8.4657 0.00000 327 8.5091 0.00000 328 8.5218 0.00000 329 8.5444 0.00000 330 8.5743 0.00000 331 8.6329 0.00000 332 8.6363 0.00000 333 8.6763 0.00000 334 8.7045 0.00000 335 8.7600 0.00000 336 8.7913 0.00000 337 8.8105 0.00000 338 8.8141 0.00000 339 8.8454 0.00000 340 8.9274 0.00000 341 8.9416 0.00000 342 8.9898 0.00000 343 9.0410 0.00000 344 9.0442 0.00000 345 9.0874 0.00000 346 9.0997 0.00000 347 9.1481 0.00000 348 9.1567 0.00000 349 9.1655 0.00000 350 9.1844 0.00000 351 9.1964 0.00000 352 9.2765 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9985 2.00000 2 -27.9985 2.00000 3 -27.6439 2.00000 4 -27.6438 2.00000 5 -27.5514 2.00000 6 -27.5513 2.00000 7 -27.5451 2.00000 8 -27.5450 2.00000 9 -23.4726 2.00000 10 -23.4662 2.00000 11 -23.4069 2.00000 12 -23.4002 2.00000 13 -23.1193 2.00000 14 -23.1116 2.00000 15 -23.0575 2.00000 16 -23.0549 2.00000 17 -20.0221 2.00000 18 -19.9919 2.00000 19 -19.9382 2.00000 20 -19.8993 2.00000 21 -19.7740 2.00000 22 -19.7693 2.00000 23 -19.7346 2.00000 24 -19.7308 2.00000 25 -19.6726 2.00000 26 -19.6620 2.00000 27 -19.6302 2.00000 28 -19.6291 2.00000 29 -19.5574 2.00000 30 -19.5526 2.00000 31 -19.5524 2.00000 32 -19.5380 2.00000 33 -19.5240 2.00000 34 -19.4952 2.00000 35 -19.4892 2.00000 36 -19.4725 2.00000 37 -19.2992 2.00000 38 -19.2850 2.00000 39 -19.2438 2.00000 40 -19.2242 2.00000 41 -19.2229 2.00000 42 -19.2149 2.00000 43 -19.1922 2.00000 44 -19.1811 2.00000 45 -19.1773 2.00000 46 -19.1695 2.00000 47 -19.1197 2.00000 48 -19.1038 2.00000 49 -19.0901 2.00000 50 -19.0731 2.00000 51 -18.9598 2.00000 52 -18.9249 2.00000 53 -18.9221 2.00000 54 -18.9151 2.00000 55 -18.8753 2.00000 56 -18.8579 2.00000 57 -18.8575 2.00000 58 -18.8544 2.00000 59 -18.8218 2.00000 60 -18.8019 2.00000 61 -18.7668 2.00000 62 -18.7431 2.00000 63 -13.4392 2.00000 64 -13.4380 2.00000 65 -12.8773 2.00000 66 -12.8729 2.00000 67 -12.8001 2.00000 68 -12.7974 2.00000 69 -12.7334 2.00000 70 -12.7290 2.00000 71 -11.5121 2.00000 72 -11.5118 2.00000 73 -11.5053 2.00000 74 -11.5018 2.00000 75 -11.4752 2.00000 76 -11.4750 2.00000 77 -11.1831 2.00000 78 -11.1784 2.00000 79 -11.1586 2.00000 80 -11.1539 2.00000 81 -11.1530 2.00000 82 -11.1472 2.00000 83 -11.1318 2.00000 84 -11.1259 2.00000 85 -11.1000 2.00000 86 -11.0978 2.00000 87 -11.0721 2.00000 88 -11.0667 2.00000 89 -11.0477 2.00000 90 -11.0441 2.00000 91 -11.0438 2.00000 92 -11.0415 2.00000 93 -11.0325 2.00000 94 -11.0296 2.00000 95 -9.4580 2.00000 96 -9.2643 2.00000 97 -9.2428 2.00000 98 -9.0724 2.00000 99 -9.0721 2.00000 100 -8.8966 2.00000 101 -8.8902 2.00000 102 -8.7134 2.00000 103 -8.0468 2.00000 104 -7.9745 2.00000 105 -7.9079 2.00000 106 -7.7296 2.00000 107 -7.6935 2.00000 108 -7.6687 2.00000 109 -7.6442 2.00000 110 -7.6130 2.00000 111 -7.6068 2.00000 112 -7.5083 2.00000 113 -7.5025 2.00000 114 -7.4466 2.00000 115 -7.4406 2.00000 116 -7.4029 2.00000 117 -7.3816 2.00000 118 -7.3240 2.00000 119 -7.2957 2.00000 120 -7.2951 2.00000 121 -7.2736 2.00000 122 -7.1832 2.00000 123 -7.1807 2.00000 124 -7.1037 2.00000 125 -7.0329 2.00000 126 -6.9132 2.00000 127 -6.9012 2.00000 128 -6.8869 2.00000 129 -6.7904 2.00000 130 -6.7561 2.00000 131 -6.6729 2.00000 132 -6.6370 2.00000 133 -6.6326 2.00000 134 -6.6247 2.00000 135 -6.5299 2.00000 136 -6.5060 2.00000 137 -6.3696 2.00000 138 -6.3085 2.00000 139 -6.3050 2.00000 140 -6.2894 2.00000 141 -6.2635 2.00000 142 -6.1797 2.00000 143 -6.1314 2.00000 144 -6.1309 2.00000 145 -5.9566 2.00000 146 -5.9105 2.00000 147 -5.7321 2.00000 148 -5.7240 2.00000 149 -5.3487 2.00000 150 -5.2403 2.00000 151 -5.2038 2.00000 152 -5.1535 2.00000 153 -4.9573 2.00000 154 -4.9255 2.00000 155 -4.8254 2.00000 156 -4.8162 2.00000 157 -4.7825 2.00000 158 -4.6669 2.00000 159 -4.6369 2.00000 160 -4.5978 2.00000 161 -4.5871 2.00000 162 -4.5767 2.00000 163 -4.4740 2.00000 164 -4.4053 2.00000 165 -4.3035 2.00000 166 -4.2877 2.00000 167 -4.2294 2.00000 168 -4.2002 2.00000 169 -3.8135 2.00000 170 -3.8123 2.00000 171 -3.7806 2.00000 172 -3.6474 2.00000 173 -3.6227 2.00000 174 -3.5815 2.00000 175 -3.4898 2.00000 176 -3.4437 2.00000 177 -3.3889 2.00000 178 -3.3756 2.00000 179 -3.3485 2.00000 180 -3.3341 2.00000 181 -3.3113 2.00000 182 -3.2782 2.00000 183 -3.2406 2.00000 184 -3.2131 2.00000 185 -3.1823 2.00000 186 -3.1681 2.00000 187 -3.1613 2.00000 188 -3.1197 2.00000 189 -3.1189 2.00000 190 -3.1022 2.00000 191 -3.0897 2.00000 192 -3.0579 2.00000 193 -3.0363 2.00000 194 -2.9882 2.00000 195 -2.9545 2.00000 196 -2.9427 2.00000 197 -2.8738 2.00000 198 -2.8343 2.00000 199 -2.7966 2.00000 200 -2.7692 2.00000 201 -2.7379 2.00000 202 -2.7272 2.00000 203 -2.6377 2.00000 204 -2.6283 2.00000 205 -2.6131 2.00000 206 -2.5687 2.00000 207 -2.5335 2.00000 208 -2.5196 2.00000 209 -2.4294 2.00000 210 -2.3471 2.00000 211 -2.3198 2.00000 212 -2.3069 2.00000 213 -2.2726 2.00000 214 -2.2450 2.00000 215 -2.1999 2.00000 216 -2.1697 2.00000 217 -2.1609 2.00000 218 -2.0638 2.00000 219 -2.0048 2.00000 220 -1.9962 2.00000 221 -1.9684 2.00000 222 -1.9630 2.00000 223 -1.8770 2.00000 224 -1.7940 2.00000 225 -1.7690 2.00000 226 -1.7671 2.00000 227 -1.7602 2.00000 228 -1.7453 2.00000 229 -1.5655 2.00000 230 -1.5503 2.00000 231 -1.5452 2.00000 232 -1.5369 2.00000 233 -1.4805 2.00000 234 -1.4767 2.00000 235 -1.4284 2.00000 236 -1.3983 2.00000 237 -1.3490 2.00000 238 -1.3075 2.00000 239 -1.2665 2.00000 240 -1.2630 2.00000 241 -1.2264 2.00000 242 -1.2165 2.00000 243 -1.1878 2.00000 244 -1.1878 2.00000 245 -1.1577 2.00000 246 -1.1380 2.00000 247 -1.0815 2.00000 248 -1.0740 2.00000 249 -1.0483 2.00000 250 -1.0190 2.00000 251 -1.0065 2.00000 252 -0.9974 2.00000 253 -0.9582 2.00000 254 -0.9510 2.00000 255 -0.9318 2.00000 256 -0.9224 2.00000 257 -0.9210 2.00000 258 -0.9177 2.00000 259 -0.8950 2.00000 260 -0.8704 2.00000 261 -0.8678 2.00000 262 -0.8667 2.00000 263 -0.8594 2.00000 264 -0.8248 2.00000 265 -0.8216 2.00000 266 -0.7845 2.00000 267 -0.7652 2.00000 268 -0.7380 2.00000 269 -0.7328 2.00000 270 -0.7218 2.00000 271 -0.7140 2.00000 272 -0.6833 2.00000 273 -0.6529 2.00000 274 -0.6519 2.00000 275 -0.6146 2.00000 276 -0.5940 2.00000 277 -0.5564 2.00000 278 -0.4871 2.00000 279 -0.3597 2.00000 280 -0.3584 2.00000 281 5.4707 0.00000 282 5.7227 0.00000 283 5.9486 0.00000 284 5.9911 0.00000 285 6.0520 0.00000 286 6.2259 0.00000 287 6.3518 0.00000 288 6.7184 0.00000 289 6.9996 0.00000 290 7.0134 0.00000 291 7.1531 0.00000 292 7.2175 0.00000 293 7.2321 0.00000 294 7.2832 0.00000 295 7.3344 0.00000 296 7.3832 0.00000 297 7.3934 0.00000 298 7.3965 0.00000 299 7.4566 0.00000 300 7.5763 0.00000 301 7.6191 0.00000 302 7.6616 0.00000 303 7.7607 0.00000 304 7.7679 0.00000 305 7.7848 0.00000 306 7.8507 0.00000 307 7.8884 0.00000 308 7.8966 0.00000 309 7.9074 0.00000 310 7.9785 0.00000 311 8.0046 0.00000 312 8.0517 0.00000 313 8.0748 0.00000 314 8.1185 0.00000 315 8.1372 0.00000 316 8.1501 0.00000 317 8.1506 0.00000 318 8.2270 0.00000 319 8.2282 0.00000 320 8.2616 0.00000 321 8.2956 0.00000 322 8.3368 0.00000 323 8.3673 0.00000 324 8.3782 0.00000 325 8.4189 0.00000 326 8.4342 0.00000 327 8.4615 0.00000 328 8.5485 0.00000 329 8.5647 0.00000 330 8.6087 0.00000 331 8.6190 0.00000 332 8.6709 0.00000 333 8.7111 0.00000 334 8.7613 0.00000 335 8.7619 0.00000 336 8.7859 0.00000 337 8.7961 0.00000 338 8.8642 0.00000 339 8.8717 0.00000 340 8.8911 0.00000 341 8.9100 0.00000 342 8.9155 0.00000 343 8.9418 0.00000 344 9.0458 0.00000 345 9.0475 0.00000 346 9.1014 0.00000 347 9.1777 0.00000 348 9.2126 0.00000 349 9.2155 0.00000 350 9.2275 0.00000 351 9.2555 0.00000 352 9.2695 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.149 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.149 -2.159 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.729 0.000 -0.000 -16.483 0.000 -0.000 -0.001 -0.001 0.000 -16.732 0.001 0.000 -16.486 0.001 -0.001 -0.001 -0.000 0.001 -16.731 -0.000 0.001 -16.485 0.000 0.000 -16.483 0.000 -0.000 -16.234 0.000 -0.000 -0.001 -0.001 0.000 -16.486 0.001 0.000 -16.236 0.001 -0.001 -0.001 -0.000 0.001 -16.485 -0.000 0.001 -16.235 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.084 0.016 0.000 -0.073 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.388 0.000 0.000 -1.360 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.018 0.084 0.000 3.229 0.002 0.000 -1.235 0.008 0.000 0.000 0.033 -0.014 -0.005 -0.025 0.016 0.000 0.002 3.327 0.000 0.008 -1.317 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.360 0.000 0.000 1.343 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.073 0.000 -1.235 0.008 0.000 1.251 -0.017 0.000 0.000 -0.027 0.014 0.005 0.026 -0.002 0.000 0.008 -1.317 0.000 -0.017 1.316 0.000 0.000 0.014 0.008 0.011 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2996232 Edisp (eV): -12.70498 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.15995 1160.15995 1160.15995 Ewald -5418.52737 -8320.85897 -7302.68685 -0.00000 0.00000 406.74487 Hartree 5831.53329 3878.93512 4329.17699 0.00001 0.00003 269.57279 E(xc) -2509.69999 -2514.23093 -2510.97153 0.00014 0.00002 1.24996 Local -8701.93274 -4056.10262 -5321.91715 0.00177 -0.00003 -651.99098 n-local -688.15582 -696.78638 -688.61333 -0.01462 -0.00008 -1.75311 augment 157.24126 170.36082 156.24136 -0.00181 -0.00000 -0.73582 Kinetic 10183.02993 10393.21830 10191.93105 0.06245 0.00104 -23.28782 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82622 -14.88682 -13.58081 -0.00000 0.00000 0.32234 ------------------------------------------------------------------------------------- Total -0.17770 -0.19153 -0.26034 0.00000 0.00000 0.12224 in kB -0.19129 -0.20618 -0.28024 0.00000 0.00000 0.13159 external pressure = -0.23 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.36 direct lattice vectors reciprocal lattice vectors 19.740779070 0.000000000 -0.105712785 0.050681400 -0.062516659 0.004638186 9.870389535 7.997868252 -0.052856393 0.000000000 0.125033317 0.000000000 -0.863139980 0.000000000 9.431518778 0.000568060 0.000000000 0.106079449 length of vectors 19.741062116 12.704065489 9.470932219 0.080612962 0.125033317 0.106080970 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.143E-04 0.499E+02 0.127E+03 0.135E-10 -.504E+02 0.585E+00 0.000E+00 0.497E+00 0.118E-02 0.659E-07 0.176E-03 0.128E+03 -.143E-04 -.499E+02 -.127E+03 -.207E-10 0.504E+02 -.585E+00 0.000E+00 -.497E+00 -.118E-02 -.659E-07 -.176E-03 -.134E+03 -.230E-05 0.580E+02 0.133E+03 -.163E-11 -.582E+02 0.679E+00 0.000E+00 0.198E+00 0.293E-02 0.142E-06 -.306E-03 0.134E+03 0.230E-05 -.580E+02 -.133E+03 0.465E-12 0.582E+02 -.679E+00 0.000E+00 -.198E+00 -.293E-02 -.142E-06 0.306E-03 -.355E+02 -.766E+02 -.647E+02 0.349E+02 0.760E+02 0.653E+02 0.490E+00 0.579E+00 -.457E+00 0.574E-03 0.748E-03 -.291E-02 0.355E+02 -.766E+02 0.647E+02 -.349E+02 0.760E+02 -.653E+02 -.490E+00 0.579E+00 0.457E+00 -.574E-03 0.748E-03 0.292E-02 0.355E+02 0.766E+02 0.647E+02 -.349E+02 -.760E+02 -.653E+02 -.490E+00 -.579E+00 0.457E+00 -.574E-03 -.748E-03 0.291E-02 -.355E+02 0.766E+02 -.647E+02 0.349E+02 -.760E+02 0.653E+02 0.490E+00 -.579E+00 -.457E+00 0.574E-03 -.748E-03 -.292E-02 -.703E-12 -.311E-14 -.212E-11 0.418E-12 0.514E-12 -.116E-11 -.101E-27 0.000E+00 0.000E+00 0.766E-12 -.155E-11 0.279E-12 0.130E-12 0.124E-13 0.304E-13 0.481E-12 -.985E-13 0.343E-12 0.631E-28 0.000E+00 -.202E-27 0.125E-11 -.388E-12 0.910E-13 -.526E-14 -.929E-13 -.275E-13 -.870E-12 0.514E-12 0.528E-11 0.300E-27 0.000E+00 0.404E-27 -.162E-11 0.621E-13 0.657E-12 -.452E-12 -.366E-12 0.188E-11 0.477E-11 -.888E-12 0.122E-11 0.505E-28 0.000E+00 0.000E+00 -.794E-12 0.108E-11 0.330E-12 -.156E+01 0.152E+01 0.348E+01 0.152E+01 -.137E+01 -.391E+01 0.512E-01 -.122E+00 0.415E+00 0.238E-03 -.670E-04 0.216E-02 0.156E+01 0.152E+01 -.348E+01 -.152E+01 -.137E+01 0.391E+01 -.512E-01 -.122E+00 -.415E+00 -.238E-03 -.669E-04 -.216E-02 0.156E+01 -.152E+01 -.348E+01 -.152E+01 0.137E+01 0.391E+01 -.512E-01 0.122E+00 -.415E+00 -.238E-03 0.670E-04 -.216E-02 -.156E+01 -.152E+01 0.348E+01 0.152E+01 0.137E+01 -.391E+01 0.512E-01 0.122E+00 0.415E+00 0.238E-03 0.669E-04 0.216E-02 -.567E+02 -.160E+00 -.309E+01 0.556E+02 -.158E+01 0.389E+01 0.107E+01 0.177E+01 -.805E+00 -.232E-02 -.451E-02 -.747E-04 0.567E+02 -.160E+00 0.309E+01 -.556E+02 -.158E+01 -.389E+01 -.107E+01 0.177E+01 0.805E+00 0.232E-02 -.451E-02 0.749E-04 0.567E+02 0.160E+00 0.309E+01 -.556E+02 0.158E+01 -.389E+01 -.107E+01 -.177E+01 0.805E+00 0.232E-02 0.451E-02 0.747E-04 -.567E+02 0.160E+00 -.309E+01 0.556E+02 0.158E+01 0.389E+01 0.107E+01 -.177E+01 -.805E+00 -.232E-02 0.451E-02 -.749E-04 0.475E+02 0.223E+01 0.104E+02 -.500E+02 -.107E+01 -.102E+02 0.244E+01 -.113E+01 -.180E+00 -.342E-02 -.588E-03 -.345E-02 -.475E+02 0.223E+01 -.104E+02 0.500E+02 -.107E+01 0.102E+02 -.244E+01 -.113E+01 0.180E+00 0.342E-02 -.588E-03 0.345E-02 -.475E+02 -.223E+01 -.104E+02 0.500E+02 0.107E+01 0.102E+02 -.244E+01 0.113E+01 0.180E+00 0.342E-02 0.588E-03 0.345E-02 0.475E+02 -.223E+01 0.104E+02 -.500E+02 0.107E+01 -.102E+02 0.244E+01 0.113E+01 -.180E+00 -.342E-02 0.588E-03 -.345E-02 0.135E+02 -.681E-05 -.542E+02 -.140E+02 -.101E-10 0.544E+02 0.402E+00 0.000E+00 -.216E+00 -.370E-04 0.269E-06 0.301E-02 -.135E+02 0.681E-05 0.542E+02 0.140E+02 0.904E-11 -.544E+02 -.402E+00 0.000E+00 0.216E+00 0.370E-04 -.269E-06 -.301E-02 0.315E+02 -.153E-05 0.742E+02 -.321E+02 -.127E-10 -.747E+02 0.603E+00 0.542E-19 0.579E+00 0.760E-03 0.880E-07 -.291E-03 -.315E+02 0.153E-05 -.742E+02 0.321E+02 0.528E-11 0.747E+02 -.603E+00 -.542E-19 -.579E+00 -.760E-03 -.880E-07 0.291E-03 0.195E+02 -.787E+02 0.293E+02 -.198E+02 0.789E+02 -.297E+02 0.281E+00 -.139E+00 0.330E+00 0.138E-02 -.406E-03 0.121E-02 -.195E+02 -.787E+02 -.293E+02 0.198E+02 0.789E+02 0.297E+02 -.281E+00 -.139E+00 -.330E+00 -.138E-02 -.406E-03 -.121E-02 -.195E+02 0.787E+02 -.293E+02 0.198E+02 -.789E+02 0.297E+02 -.281E+00 0.139E+00 -.330E+00 -.138E-02 0.406E-03 -.121E-02 0.195E+02 0.787E+02 0.293E+02 -.198E+02 -.789E+02 -.297E+02 0.281E+00 0.139E+00 0.330E+00 0.138E-02 0.406E-03 0.121E-02 0.260E+02 -.217E+03 0.966E+02 -.360E+02 0.252E+03 -.116E+03 0.101E+02 -.356E+02 0.196E+02 0.335E-02 -.183E-02 -.133E-02 -.260E+02 -.217E+03 -.966E+02 0.360E+02 0.252E+03 0.116E+03 -.101E+02 -.356E+02 -.196E+02 -.335E-02 -.183E-02 0.133E-02 -.260E+02 0.217E+03 -.966E+02 0.360E+02 -.252E+03 0.116E+03 -.101E+02 0.356E+02 -.196E+02 -.335E-02 0.183E-02 0.133E-02 0.260E+02 0.217E+03 0.966E+02 -.360E+02 -.252E+03 -.116E+03 0.101E+02 0.356E+02 0.196E+02 0.335E-02 0.183E-02 -.133E-02 0.598E+01 0.225E+03 0.113E+03 -.148E+02 -.261E+03 -.135E+03 0.885E+01 0.360E+02 0.219E+02 -.182E-02 -.657E-02 -.167E-02 -.598E+01 0.225E+03 -.113E+03 0.148E+02 -.261E+03 0.135E+03 -.885E+01 0.360E+02 -.219E+02 0.182E-02 -.657E-02 0.167E-02 -.598E+01 -.225E+03 -.113E+03 0.148E+02 0.261E+03 0.135E+03 -.885E+01 -.360E+02 -.219E+02 0.182E-02 0.657E-02 0.167E-02 0.598E+01 -.225E+03 0.113E+03 -.148E+02 0.261E+03 -.135E+03 0.885E+01 -.360E+02 0.219E+02 -.182E-02 0.657E-02 -.167E-02 0.345E+02 0.406E+01 -.235E+03 -.490E+02 -.486E+01 0.277E+03 0.145E+02 0.781E+00 -.415E+02 -.232E-02 -.193E-02 0.270E-02 -.345E+02 0.406E+01 0.235E+03 0.490E+02 -.486E+01 -.277E+03 -.145E+02 0.781E+00 0.415E+02 0.232E-02 -.193E-02 -.270E-02 -.345E+02 -.406E+01 0.235E+03 0.490E+02 0.486E+01 -.277E+03 -.145E+02 -.781E+00 0.415E+02 0.232E-02 0.193E-02 -.270E-02 0.345E+02 -.406E+01 -.235E+03 -.490E+02 0.486E+01 0.277E+03 0.145E+02 -.781E+00 -.415E+02 -.232E-02 0.193E-02 0.270E-02 -.129E+02 -.201E+03 0.106E+03 0.453E+01 0.235E+03 -.123E+03 0.845E+01 -.340E+02 0.175E+02 -.293E-03 0.275E-02 -.451E-03 0.129E+02 -.201E+03 -.106E+03 -.453E+01 0.235E+03 0.123E+03 -.845E+01 -.340E+02 -.175E+02 0.293E-03 0.275E-02 0.451E-03 0.129E+02 0.201E+03 -.106E+03 -.453E+01 -.235E+03 0.123E+03 -.845E+01 0.340E+02 -.175E+02 0.293E-03 -.275E-02 0.451E-03 -.129E+02 0.201E+03 0.106E+03 0.453E+01 -.235E+03 -.123E+03 0.845E+01 0.340E+02 0.175E+02 -.293E-03 -.275E-02 -.451E-03 0.151E+02 0.195E+03 0.108E+03 -.259E+02 -.228E+03 -.125E+03 0.109E+02 0.326E+02 0.176E+02 0.347E-02 0.295E-02 -.513E-03 -.151E+02 0.195E+03 -.108E+03 0.259E+02 -.228E+03 0.125E+03 -.109E+02 0.326E+02 -.176E+02 -.347E-02 0.295E-02 0.513E-03 -.151E+02 -.195E+03 -.108E+03 0.259E+02 0.228E+03 0.125E+03 -.109E+02 -.326E+02 -.176E+02 -.347E-02 -.295E-02 0.513E-03 0.151E+02 -.195E+03 0.108E+03 -.259E+02 0.228E+03 -.125E+03 0.109E+02 -.326E+02 0.176E+02 0.347E-02 -.295E-02 -.513E-03 0.290E+02 -.249E+01 -.219E+03 -.414E+02 0.345E+01 0.257E+03 0.124E+02 -.949E+00 -.388E+02 0.203E-02 -.409E-03 0.390E-02 -.290E+02 -.249E+01 0.219E+03 0.414E+02 0.345E+01 -.257E+03 -.124E+02 -.949E+00 0.388E+02 -.203E-02 -.409E-03 -.390E-02 -.290E+02 0.249E+01 0.219E+03 0.414E+02 -.345E+01 -.257E+03 -.124E+02 0.949E+00 0.388E+02 -.203E-02 0.409E-03 -.390E-02 0.290E+02 0.249E+01 -.219E+03 -.414E+02 -.345E+01 0.257E+03 0.124E+02 0.949E+00 -.388E+02 0.203E-02 0.409E-03 0.390E-02 -.246E+03 -.485E+02 -.108E+02 0.287E+03 0.550E+02 0.147E+02 -.405E+02 -.645E+01 -.387E+01 0.922E-03 -.261E-03 -.617E-03 0.246E+03 -.485E+02 0.108E+02 -.287E+03 0.550E+02 -.147E+02 0.405E+02 -.645E+01 0.387E+01 -.922E-03 -.261E-03 0.617E-03 0.246E+03 0.485E+02 0.108E+02 -.287E+03 -.550E+02 -.147E+02 0.405E+02 0.645E+01 0.387E+01 -.922E-03 0.261E-03 0.617E-03 -.246E+03 0.485E+02 -.108E+02 0.287E+03 -.550E+02 0.147E+02 -.405E+02 0.645E+01 -.387E+01 0.922E-03 0.261E-03 -.617E-03 -.272E+03 0.179E+02 -.103E+01 0.319E+03 -.192E+02 0.180E+01 -.471E+02 0.137E+01 -.798E+00 -.906E-03 -.438E-03 0.340E-03 0.272E+03 0.179E+02 0.103E+01 -.319E+03 -.192E+02 -.180E+01 0.471E+02 0.137E+01 0.798E+00 0.906E-03 -.437E-03 -.340E-03 0.272E+03 -.179E+02 0.103E+01 -.319E+03 0.192E+02 -.180E+01 0.471E+02 -.137E+01 0.798E+00 0.906E-03 0.438E-03 -.340E-03 -.272E+03 -.179E+02 -.103E+01 0.319E+03 0.192E+02 0.180E+01 -.471E+02 -.137E+01 -.798E+00 -.906E-03 0.437E-03 0.340E-03 -.676E+01 -.555E-05 -.116E+03 -.737E+01 -.130E-11 0.830E+02 0.141E+02 0.271E-19 0.327E+02 0.251E-02 -.285E-06 0.585E-02 0.676E+01 0.555E-05 0.116E+03 0.737E+01 0.241E-12 -.830E+02 -.141E+02 -.271E-19 -.327E+02 -.251E-02 0.285E-06 -.585E-02 0.341E+00 0.333E-05 -.107E+03 -.462E+01 -.367E-11 0.738E+02 0.427E+01 0.000E+00 0.330E+02 0.143E-02 -.167E-06 -.262E-02 -.341E+00 -.333E-05 0.107E+03 0.462E+01 0.519E-11 -.738E+02 -.427E+01 0.000E+00 -.330E+02 -.143E-02 0.167E-06 0.262E-02 0.224E+02 0.523E+02 -.258E+00 -.277E+02 -.199E+02 -.922E+01 0.533E+01 -.324E+02 0.952E+01 -.802E-03 -.572E-03 -.118E-02 -.224E+02 0.523E+02 0.258E+00 0.277E+02 -.199E+02 0.922E+01 -.533E+01 -.324E+02 -.952E+01 0.802E-03 -.572E-03 0.118E-02 -.224E+02 -.523E+02 0.258E+00 0.277E+02 0.199E+02 0.922E+01 -.533E+01 0.324E+02 -.952E+01 0.802E-03 0.572E-03 0.118E-02 0.224E+02 -.523E+02 -.258E+00 -.277E+02 0.199E+02 -.922E+01 0.533E+01 0.324E+02 0.952E+01 -.802E-03 0.572E-03 -.118E-02 0.186E+02 -.107E+03 0.147E+03 -.544E+02 0.100E+03 -.165E+03 0.358E+02 0.637E+01 0.176E+02 0.110E-02 -.804E-03 0.503E-02 -.186E+02 -.107E+03 -.147E+03 0.544E+02 0.100E+03 0.165E+03 -.358E+02 0.637E+01 -.176E+02 -.110E-02 -.804E-03 -.503E-02 -.186E+02 0.107E+03 -.147E+03 0.544E+02 -.100E+03 0.165E+03 -.358E+02 -.637E+01 -.176E+02 -.110E-02 0.804E-03 -.503E-02 0.186E+02 0.107E+03 0.147E+03 -.544E+02 -.100E+03 -.165E+03 0.358E+02 -.637E+01 0.176E+02 0.110E-02 0.804E-03 0.503E-02 0.236E+02 0.114E+03 0.843E+02 -.609E+02 -.103E+03 -.827E+02 0.373E+02 -.111E+02 -.159E+01 -.209E-03 0.186E-02 -.536E-02 -.236E+02 0.114E+03 -.843E+02 0.609E+02 -.103E+03 0.827E+02 -.373E+02 -.111E+02 0.159E+01 0.209E-03 0.186E-02 0.536E-02 -.236E+02 -.114E+03 -.843E+02 0.609E+02 0.103E+03 0.827E+02 -.373E+02 0.111E+02 0.159E+01 0.209E-03 -.186E-02 0.536E-02 0.236E+02 -.114E+03 0.843E+02 -.609E+02 0.103E+03 -.827E+02 0.373E+02 0.111E+02 -.159E+01 -.209E-03 -.186E-02 -.536E-02 -.186E+02 0.345E+02 -.284E+02 0.397E+02 -.126E+02 0.412E+02 -.211E+02 -.220E+02 -.128E+02 -.119E-02 0.521E-04 0.154E-02 0.186E+02 0.345E+02 0.284E+02 -.397E+02 -.126E+02 -.412E+02 0.211E+02 -.220E+02 0.128E+02 0.119E-02 0.523E-04 -.154E-02 0.186E+02 -.345E+02 0.284E+02 -.397E+02 0.126E+02 -.412E+02 0.211E+02 0.220E+02 0.128E+02 0.119E-02 -.521E-04 -.154E-02 -.186E+02 -.345E+02 -.284E+02 0.397E+02 0.126E+02 0.412E+02 -.211E+02 0.220E+02 -.128E+02 -.119E-02 -.523E-04 0.154E-02 0.330E+02 0.109E-04 -.495E+02 -.611E+02 0.524E-11 0.267E+02 0.281E+02 0.271E-19 0.228E+02 0.161E-02 0.532E-08 -.153E-02 -.330E+02 -.109E-04 0.495E+02 0.611E+02 -.600E-11 -.267E+02 -.281E+02 -.271E-19 -.228E+02 -.161E-02 -.532E-08 0.153E-02 -.723E+02 0.118E-05 -.361E+02 0.802E+02 -.333E-12 0.376E+02 -.786E+01 -.847E-21 -.144E+01 0.122E-03 -.236E-07 0.591E-03 0.723E+02 -.118E-05 0.361E+02 -.802E+02 0.255E-12 -.376E+02 0.786E+01 0.847E-21 0.144E+01 -.122E-03 0.236E-07 -.591E-03 0.317E+02 -.126E-05 -.914E+02 -.356E+02 -.239E-12 0.988E+02 0.399E+01 0.000E+00 -.743E+01 0.315E-03 0.576E-07 0.517E-03 -.317E+02 0.126E-05 0.914E+02 0.356E+02 -.574E-13 -.988E+02 -.399E+01 0.000E+00 0.743E+01 -.315E-03 -.576E-07 -.517E-03 -.532E+02 0.290E-05 -.383E+02 0.599E+02 0.170E-12 0.411E+02 -.676E+01 0.847E-21 -.282E+01 0.170E-03 -.107E-07 -.342E-03 0.532E+02 -.290E-05 0.383E+02 -.599E+02 -.157E-12 -.411E+02 0.676E+01 -.847E-21 0.282E+01 -.170E-03 0.107E-07 0.342E-03 0.480E+02 0.945E-06 -.889E+02 -.531E+02 -.544E-12 0.956E+02 0.517E+01 0.847E-21 -.666E+01 0.381E-03 0.406E-08 -.713E-03 -.480E+02 -.945E-06 0.889E+02 0.531E+02 0.862E-12 -.956E+02 -.517E+01 -.847E-21 0.666E+01 -.381E-03 -.406E-08 0.713E-03 -.362E+02 0.275E+02 -.479E+02 0.406E+02 -.295E+02 0.530E+02 -.438E+01 0.196E+01 -.510E+01 0.142E-04 -.101E-03 -.168E-03 0.362E+02 0.275E+02 0.479E+02 -.406E+02 -.295E+02 -.530E+02 0.438E+01 0.196E+01 0.510E+01 -.143E-04 -.101E-03 0.168E-03 0.362E+02 -.275E+02 0.479E+02 -.406E+02 0.295E+02 -.530E+02 0.438E+01 -.196E+01 0.510E+01 -.142E-04 0.101E-03 0.168E-03 -.362E+02 -.275E+02 -.479E+02 0.406E+02 0.295E+02 0.530E+02 -.438E+01 -.196E+01 -.510E+01 0.143E-04 0.101E-03 -.168E-03 0.399E+02 0.656E+02 0.203E+02 -.440E+02 -.718E+02 -.222E+02 0.412E+01 0.613E+01 0.195E+01 -.182E-03 -.154E-03 -.304E-03 -.399E+02 0.656E+02 -.203E+02 0.440E+02 -.718E+02 0.222E+02 -.412E+01 0.613E+01 -.195E+01 0.182E-03 -.154E-03 0.304E-03 -.399E+02 -.656E+02 -.203E+02 0.440E+02 0.718E+02 0.222E+02 -.412E+01 -.613E+01 -.195E+01 0.182E-03 0.154E-03 0.304E-03 0.399E+02 -.656E+02 0.203E+02 -.440E+02 0.718E+02 -.222E+02 0.412E+01 -.613E+01 0.195E+01 -.182E-03 0.154E-03 -.304E-03 -.621E+02 -.178E+02 0.466E+02 0.691E+02 0.174E+02 -.504E+02 -.692E+01 0.447E+00 0.370E+01 0.358E-03 -.248E-04 0.458E-03 0.621E+02 -.178E+02 -.466E+02 -.691E+02 0.174E+02 0.504E+02 0.692E+01 0.447E+00 -.370E+01 -.358E-03 -.248E-04 -.458E-03 0.621E+02 0.178E+02 -.466E+02 -.691E+02 -.174E+02 0.504E+02 0.692E+01 -.447E+00 -.370E+01 -.358E-03 0.248E-04 -.458E-03 -.621E+02 0.178E+02 0.466E+02 0.691E+02 -.174E+02 -.504E+02 -.692E+01 -.447E+00 0.370E+01 0.358E-03 0.248E-04 0.458E-03 -.209E+02 -.458E+02 -.241E+02 0.223E+02 0.493E+02 0.309E+02 -.146E+01 -.358E+01 -.682E+01 0.896E-04 -.204E-03 0.605E-03 0.209E+02 -.458E+02 0.241E+02 -.223E+02 0.493E+02 -.309E+02 0.146E+01 -.358E+01 0.682E+01 -.897E-04 -.204E-03 -.605E-03 0.209E+02 0.458E+02 0.241E+02 -.223E+02 -.493E+02 -.309E+02 0.146E+01 0.358E+01 0.682E+01 -.896E-04 0.204E-03 -.605E-03 -.209E+02 0.458E+02 -.241E+02 0.223E+02 -.493E+02 0.309E+02 -.146E+01 0.358E+01 -.682E+01 0.897E-04 0.204E-03 0.605E-03 -.475E+02 0.226E+02 0.646E+02 0.525E+02 -.220E+02 -.713E+02 -.490E+01 -.600E+00 0.673E+01 -.194E-03 0.279E-03 -.286E-03 0.475E+02 0.226E+02 -.646E+02 -.525E+02 -.220E+02 0.713E+02 0.490E+01 -.600E+00 -.673E+01 0.194E-03 0.279E-03 0.286E-03 0.475E+02 -.226E+02 -.646E+02 -.525E+02 0.220E+02 0.713E+02 0.490E+01 0.600E+00 -.673E+01 0.194E-03 -.279E-03 0.286E-03 -.475E+02 -.226E+02 0.646E+02 0.525E+02 0.220E+02 -.713E+02 -.490E+01 0.600E+00 0.673E+01 -.194E-03 -.279E-03 -.286E-03 -.377E+02 0.560E+02 -.235E+02 0.413E+02 -.607E+02 0.291E+02 -.356E+01 0.466E+01 -.567E+01 -.416E-04 0.234E-03 -.884E-03 0.377E+02 0.560E+02 0.235E+02 -.413E+02 -.607E+02 -.291E+02 0.356E+01 0.466E+01 0.567E+01 0.415E-04 0.234E-03 0.884E-03 0.377E+02 -.560E+02 0.235E+02 -.413E+02 0.607E+02 -.291E+02 0.356E+01 -.466E+01 0.567E+01 0.416E-04 -.234E-03 0.884E-03 -.377E+02 -.560E+02 -.235E+02 0.413E+02 0.607E+02 0.291E+02 -.356E+01 -.466E+01 -.567E+01 -.415E-04 -.234E-03 -.884E-03 -.254E+01 0.799E+02 -.331E+01 0.322E+01 -.876E+02 0.275E+01 -.712E+00 0.763E+01 0.553E+00 -.994E-04 0.117E-03 0.271E-03 0.254E+01 0.799E+02 0.331E+01 -.322E+01 -.876E+02 -.275E+01 0.712E+00 0.763E+01 -.553E+00 0.996E-04 0.117E-03 -.271E-03 0.254E+01 -.799E+02 0.331E+01 -.322E+01 0.876E+02 -.275E+01 0.712E+00 -.763E+01 -.553E+00 0.994E-04 -.117E-03 -.271E-03 -.254E+01 -.799E+02 -.331E+01 0.322E+01 0.876E+02 0.275E+01 -.712E+00 -.763E+01 0.553E+00 -.996E-04 -.117E-03 0.271E-03 0.449E+02 -.104E+02 0.213E+02 -.517E+02 0.121E+02 -.251E+02 0.669E+01 -.176E+01 0.382E+01 -.356E-04 0.379E-04 0.611E-03 -.449E+02 -.104E+02 -.213E+02 0.517E+02 0.121E+02 0.251E+02 -.669E+01 -.176E+01 -.382E+01 0.357E-04 0.379E-04 -.611E-03 -.449E+02 0.104E+02 -.213E+02 0.517E+02 -.121E+02 0.251E+02 -.669E+01 0.176E+01 -.382E+01 0.356E-04 -.379E-04 -.611E-03 0.449E+02 0.104E+02 0.213E+02 -.517E+02 -.121E+02 -.251E+02 0.669E+01 0.176E+01 0.382E+01 -.357E-04 -.379E-04 0.611E-03 -.593E+02 -.209E-05 0.158E+02 0.664E+02 0.112E-11 -.183E+02 -.706E+01 -.847E-21 0.244E+01 -.261E-03 -.150E-07 -.880E-04 0.593E+02 0.209E-05 -.158E+02 -.664E+02 -.131E-11 0.183E+02 0.706E+01 0.847E-21 -.244E+01 0.261E-03 0.150E-07 0.880E-04 0.135E+02 0.210E-07 -.791E+02 -.140E+02 0.103E-11 0.873E+02 0.455E+00 0.847E-21 -.810E+01 0.204E-03 -.248E-07 -.339E-03 -.135E+02 -.210E-07 0.791E+02 0.140E+02 -.397E-12 -.873E+02 -.455E+00 -.847E-21 0.810E+01 -.204E-03 0.248E-07 0.339E-03 ----------------------------------------------------------------------------------------------- -.102E-09 -.121E-09 0.175E-09 -.233E-12 -.512E-12 0.441E-12 0.124E-13 0.178E-14 0.178E-14 0.107E-10 -.110E-10 -.120E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37958 0.00000 3.89667 0.000704 0.000000 -0.004972 5.49806 0.00000 5.42914 -0.000704 0.000000 0.004972 2.97179 0.00000 8.75931 0.001389 0.000000 0.005613 15.90585 0.00000 0.56649 -0.001389 0.000000 -0.005613 22.86758 4.95162 7.81532 0.000926 0.001176 0.003396 15.75084 4.95162 1.40478 -0.000926 0.001176 -0.003396 5.88045 3.04625 1.45763 -0.000926 -0.001176 -0.003396 12.99719 3.04625 7.86817 0.000926 -0.001176 0.003396 9.43882 0.00000 4.66290 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.50362 3.99893 4.68933 0.000000 0.000000 -0.000000 14.37401 3.99893 4.63647 0.000000 0.000000 -0.000000 19.55783 4.00569 2.20756 0.003949 -0.001678 -0.007014 19.06059 4.00569 7.01253 -0.003949 -0.001678 0.007014 9.19020 3.99218 7.06539 -0.003949 0.001678 0.007014 9.68744 3.99218 2.26042 0.003949 0.001678 -0.007014 21.19759 5.28141 4.75858 -0.027476 0.013270 0.014805 17.42083 5.28141 4.46152 0.027476 0.013270 -0.014805 7.55044 2.71645 4.51437 0.027476 -0.013270 -0.014805 11.32720 2.71645 4.81143 -0.027476 -0.013270 0.014805 16.94711 2.72845 9.22537 0.022589 0.014017 -0.000396 21.67131 2.72845 -0.00528 -0.022589 0.014017 0.000396 11.80092 5.26942 0.04758 -0.022589 -0.014017 0.000396 7.07672 5.26942 9.27823 0.022589 -0.014017 -0.000396 3.86580 0.00000 2.54547 -0.002822 0.000000 0.003684 15.01184 0.00000 6.78033 0.002822 0.000000 -0.003684 2.23236 0.00000 5.71284 0.003319 0.000000 0.005661 16.64528 0.00000 3.61296 -0.003319 0.000000 -0.005661 23.24169 6.21489 1.15921 -0.003490 -0.001994 -0.001121 15.37673 6.21489 8.06088 0.003490 -0.001994 0.001121 5.50634 1.78298 8.11374 0.003490 0.001994 0.001121 13.37130 1.78298 1.21207 -0.003490 0.001994 -0.001121 20.33719 3.85359 8.57551 0.004816 -0.002852 0.000061 18.28122 3.85359 0.64458 -0.004816 -0.002852 -0.000061 8.41083 4.14428 0.69744 -0.004816 0.002852 -0.000061 10.46680 4.14428 8.62837 0.004816 0.002852 0.000061 20.78404 4.15620 3.88854 0.017531 0.002436 0.014344 17.83437 4.15620 5.33155 -0.017531 0.002436 -0.014344 7.96399 3.84166 5.38441 -0.017531 -0.002436 -0.014344 10.91365 3.84166 3.94140 0.017531 -0.002436 0.014344 20.61594 5.12220 6.10436 0.019424 -0.005883 -0.020989 18.00248 5.12220 3.11573 -0.019424 -0.005883 0.020989 8.13209 2.87566 3.16859 -0.019424 0.005883 0.020989 10.74555 2.87566 6.15722 0.019424 0.005883 -0.020989 20.75425 6.58062 4.14393 0.025452 -0.018231 0.006937 17.86416 6.58062 5.07616 -0.025452 -0.018231 -0.006937 7.99377 1.41725 5.12901 -0.025452 0.018231 -0.006937 10.88386 1.41725 4.19679 0.025452 0.018231 0.006937 20.29218 1.43798 8.84574 -0.008066 -0.011594 0.001575 18.32624 1.43798 0.37435 0.008066 -0.011594 -0.001575 8.45585 6.55989 0.42721 0.008066 0.011594 -0.001575 10.42179 6.55989 8.89860 -0.008066 0.011594 0.001575 21.14009 2.92097 1.37772 -0.004820 0.000316 0.006370 17.47833 2.92097 7.84237 0.004820 0.000316 -0.006370 7.60794 5.07690 7.89523 0.004820 -0.000316 -0.006370 11.26970 5.07690 1.43058 -0.004820 -0.000316 0.006370 22.68437 5.35188 4.86134 -0.035322 0.007317 -0.007715 15.93405 5.35188 4.35876 0.035322 0.007317 0.007715 6.06366 2.64598 4.41161 0.035322 -0.007317 0.007715 12.81398 2.64598 4.91419 -0.035322 -0.007317 -0.007715 3.40020 2.68183 0.11483 0.033843 0.001535 0.002662 15.47744 2.68183 9.21098 -0.033843 0.001535 -0.002662 25.34783 5.31604 9.15812 -0.033843 -0.001535 -0.002662 13.27059 5.31604 0.06197 0.033843 -0.001535 0.002662 0.70303 0.00000 1.95773 -0.007203 0.000000 0.045923 18.17461 0.00000 7.36807 0.007203 0.000000 -0.045923 9.97384 0.00000 6.61963 -0.011445 0.000000 -0.000649 8.90379 0.00000 2.70617 0.011445 0.000000 0.000649 3.60424 2.74883 6.07891 0.012385 0.009843 0.007647 15.27340 2.74883 3.24690 -0.012385 0.009843 -0.007647 25.14379 5.24904 3.19404 -0.012385 -0.009843 -0.007647 13.47463 5.24904 6.02605 0.012385 -0.009843 0.007647 20.26285 5.82004 1.51441 0.007274 -0.001155 0.011557 18.35557 5.82004 7.70569 -0.007274 -0.001155 -0.011557 8.48518 2.17783 7.75854 -0.007274 0.001155 -0.011557 10.39246 2.17783 1.56726 0.007274 0.001155 0.011557 19.74470 2.25206 6.12968 0.015238 0.006432 -0.017304 18.87371 2.25206 3.09041 -0.015238 0.006432 0.017304 9.00333 5.74581 3.14327 -0.015238 -0.006432 0.017304 9.87431 5.74581 6.18254 0.015238 -0.006432 -0.017304 3.59187 2.98228 3.17157 0.005748 -0.007008 0.001128 15.28577 2.98228 6.15424 -0.005748 -0.007008 -0.001128 25.15616 5.01559 6.10138 -0.005748 0.007008 -0.001128 13.46226 5.01559 3.11871 0.005748 0.007008 0.001128 12.23968 0.00000 7.89362 -0.027008 0.000000 -0.001908 6.63795 0.00000 1.43219 0.027008 0.000000 0.001908 1.66772 0.00000 2.15155 -0.015582 0.000000 0.002708 17.20992 0.00000 7.17426 0.015582 0.000000 -0.002708 0.25333 0.00000 2.82021 0.019033 0.000000 -0.043809 18.62431 0.00000 6.50560 -0.019033 0.000000 0.043809 10.89079 0.00000 7.01759 0.016797 0.000000 -0.001082 7.98685 0.00000 2.30821 -0.016797 0.000000 0.001082 9.38197 0.00000 7.39041 -0.003653 0.000000 -0.002552 9.49567 0.00000 1.93539 0.003653 0.000000 0.002552 4.23009 2.44489 6.80692 -0.002273 0.002275 -0.011127 14.64755 2.44489 2.51889 0.002273 0.002275 0.011127 24.51794 5.55298 2.46603 0.002273 -0.002275 0.011127 14.10048 5.55298 6.75406 -0.002273 -0.002275 -0.011127 3.08315 1.94055 5.83560 -0.009217 -0.009733 0.000955 15.79449 1.94055 3.49021 0.009217 -0.009733 -0.000955 25.66488 6.05732 3.43735 0.009217 0.009733 -0.000955 12.95354 6.05732 5.78274 -0.009217 0.009733 0.000955 21.14403 5.76690 1.07006 -0.001824 0.003107 0.002101 17.47438 5.76690 8.15003 0.001824 0.003107 -0.002101 7.60399 2.23097 8.20289 0.001824 -0.003107 -0.002101 11.27364 2.23097 1.12292 -0.001824 -0.003107 0.002101 20.46882 6.26781 2.37193 -0.003986 -0.003179 -0.008828 18.14960 6.26781 6.84816 0.003986 -0.003179 0.008828 8.27921 1.73005 6.90102 0.003986 0.003179 0.008828 10.59843 1.73005 2.42479 -0.003986 0.003179 -0.008828 20.33802 2.31474 5.35651 -0.010862 0.010073 0.006956 18.28040 2.31474 3.86359 0.010862 0.010073 -0.006956 8.41001 5.68313 3.91644 0.010862 -0.010073 -0.006956 10.46763 5.68313 5.40936 -0.010862 -0.010073 0.006956 20.19543 1.69109 6.79813 0.004179 0.003620 -0.013976 18.42299 1.69109 2.42196 -0.004179 0.003620 0.013976 8.55260 6.30678 2.47482 -0.004179 -0.003620 0.013976 10.32504 6.30678 6.85098 0.004179 -0.003620 -0.013976 3.67579 1.99859 3.09423 -0.005130 0.014158 -0.000909 15.20185 1.99859 6.23158 0.005130 0.014158 0.000909 25.07224 5.99928 6.17872 0.005130 -0.014158 0.000909 13.54618 5.99928 3.04137 -0.005130 -0.014158 -0.000909 22.49358 3.18937 2.58576 -0.002281 -0.004434 -0.003476 16.12484 3.18937 6.63433 0.002281 -0.004434 0.003476 6.25445 4.80850 6.68719 0.002281 0.004434 0.003476 12.62319 4.80850 2.63862 -0.002281 0.004434 -0.003476 13.18739 0.00000 7.59813 0.026146 0.000000 -0.007592 5.69025 0.00000 1.72767 -0.026146 0.000000 0.007592 12.21177 0.00000 8.87505 0.014098 0.000000 -0.005050 6.66587 0.00000 0.45076 -0.014098 0.000000 0.005050 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2193992636 eV energy without entropy= -689.2193992636 energy(sigma->0) = -689.21939926 d Force = 0.3096019E-03[-0.369E-04, 0.656E-03] d Energy = 0.3400899E-03-0.305E-04 d Force = 0.1397772E+01[ 0.140E+01, 0.140E+01] d Ewald = 0.1075338E+01 0.322E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1153390E-03 (-0.2595790E-02) number of electron 559.9999943 magnetization augmentation part 35.1088741 magnetization free energy = -0.676514534427E+03 energy without entropy= -0.676514534427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4291588E-04 (-0.5901852E-04) number of electron 559.9999943 magnetization augmentation part 35.1096872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9260 0.9260 free energy = -0.676514577343E+03 energy without entropy= -0.676514577343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.2571986E-05 (-0.1746383E-05) number of electron 559.9999943 magnetization augmentation part 35.1096872 magnetization free energy = -0.676514574771E+03 energy without entropy= -0.676514574771E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2742 2 -35.2742 3 -34.9002 4 -34.9002 5 -34.8130 6 -34.8130 7 -34.8130 8 -34.8130 9 -38.9045 10 -38.9380 11 -38.8418 12 -38.8418 13 -38.8310 14 -38.8310 15 -38.8310 16 -38.8310 17 -95.0277 18 -95.0277 19 -95.0277 20 -95.0277 21 -94.6839 22 -94.6839 23 -94.6839 24 -94.6839 25 -93.7602 26 -93.7602 27 -93.2178 28 -93.2178 29 -93.0942 30 -93.0942 31 -93.0942 32 -93.0942 33 -74.2670 34 -74.2670 35 -74.2670 36 -74.2670 37 -74.5524 38 -74.5524 39 -74.5524 40 -74.5524 41 -74.4984 42 -74.4984 43 -74.4984 44 -74.4984 45 -74.7048 46 -74.7048 47 -74.7048 48 -74.7048 49 -74.3981 50 -74.3981 51 -74.3981 52 -74.3981 53 -74.3555 54 -74.3555 55 -74.3555 56 -74.3555 57 -74.6120 58 -74.6121 59 -74.6120 60 -74.6121 61 -74.0237 62 -74.0236 63 -74.0237 64 -74.0236 65 -75.0189 66 -75.0189 67 -74.6857 68 -74.6857 69 -74.9363 70 -74.9363 71 -74.9363 72 -74.9363 73 -74.6913 74 -74.6913 75 -74.6913 76 -74.6913 77 -75.2623 78 -75.2623 79 -75.2623 80 -75.2623 81 -74.9391 82 -74.9391 83 -74.9391 84 -74.9391 85 -74.9290 86 -74.9290 87 -38.5161 88 -38.5161 89 -38.9276 90 -38.9276 91 -37.8303 92 -37.8303 93 -38.7643 94 -38.7643 95 -38.0641 96 -38.0641 97 -38.0641 98 -38.0641 99 -38.4064 100 -38.4065 101 -38.4064 102 -38.4065 103 -38.0939 104 -38.0940 105 -38.0939 106 -38.0940 107 -38.3036 108 -38.3036 109 -38.3036 110 -38.3036 111 -38.9422 112 -38.9422 113 -38.9422 114 -38.9422 115 -38.7708 116 -38.7708 117 -38.7708 118 -38.7708 119 -38.4278 120 -38.4278 121 -38.4278 122 -38.4278 123 -38.2382 124 -38.2381 125 -38.2382 126 -38.2381 127 -38.4303 128 -38.4303 129 -38.5676 130 -38.5676 E-fermi : -0.0482 XC(G=0): -8.6669 alpha+bet : -7.9158 Fermi energy: -0.0482302522 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9983 2.00000 2 -27.9983 2.00000 3 -27.6435 2.00000 4 -27.6434 2.00000 5 -27.5508 2.00000 6 -27.5508 2.00000 7 -27.5445 2.00000 8 -27.5444 2.00000 9 -23.4745 2.00000 10 -23.4649 2.00000 11 -23.4053 2.00000 12 -23.4021 2.00000 13 -23.1172 2.00000 14 -23.1116 2.00000 15 -23.0577 2.00000 16 -23.0529 2.00000 17 -20.0149 2.00000 18 -19.9841 2.00000 19 -19.9456 2.00000 20 -19.9096 2.00000 21 -19.7843 2.00000 22 -19.7625 2.00000 23 -19.7329 2.00000 24 -19.7306 2.00000 25 -19.6828 2.00000 26 -19.6568 2.00000 27 -19.6299 2.00000 28 -19.6278 2.00000 29 -19.5561 2.00000 30 -19.5483 2.00000 31 -19.5399 2.00000 32 -19.5328 2.00000 33 -19.5297 2.00000 34 -19.4960 2.00000 35 -19.4935 2.00000 36 -19.4831 2.00000 37 -19.3107 2.00000 38 -19.2803 2.00000 39 -19.2343 2.00000 40 -19.2328 2.00000 41 -19.2207 2.00000 42 -19.2138 2.00000 43 -19.1878 2.00000 44 -19.1847 2.00000 45 -19.1810 2.00000 46 -19.1765 2.00000 47 -19.1222 2.00000 48 -19.1108 2.00000 49 -19.0911 2.00000 50 -19.0566 2.00000 51 -18.9596 2.00000 52 -18.9222 2.00000 53 -18.9199 2.00000 54 -18.9116 2.00000 55 -18.8735 2.00000 56 -18.8588 2.00000 57 -18.8560 2.00000 58 -18.8530 2.00000 59 -18.8207 2.00000 60 -18.8010 2.00000 61 -18.7650 2.00000 62 -18.7412 2.00000 63 -13.4365 2.00000 64 -13.4350 2.00000 65 -12.8755 2.00000 66 -12.8699 2.00000 67 -12.8095 2.00000 68 -12.8065 2.00000 69 -12.7328 2.00000 70 -12.7304 2.00000 71 -11.5109 2.00000 72 -11.5108 2.00000 73 -11.5042 2.00000 74 -11.5019 2.00000 75 -11.4719 2.00000 76 -11.4719 2.00000 77 -11.1825 2.00000 78 -11.1773 2.00000 79 -11.1581 2.00000 80 -11.1524 2.00000 81 -11.1522 2.00000 82 -11.1474 2.00000 83 -11.1287 2.00000 84 -11.1254 2.00000 85 -11.1001 2.00000 86 -11.0965 2.00000 87 -11.0711 2.00000 88 -11.0670 2.00000 89 -11.0479 2.00000 90 -11.0434 2.00000 91 -11.0415 2.00000 92 -11.0413 2.00000 93 -11.0318 2.00000 94 -11.0297 2.00000 95 -9.4953 2.00000 96 -9.3182 2.00000 97 -9.2877 2.00000 98 -9.1122 2.00000 99 -9.0588 2.00000 100 -8.8179 2.00000 101 -8.8114 2.00000 102 -8.6642 2.00000 103 -8.0833 2.00000 104 -7.9298 2.00000 105 -7.8515 2.00000 106 -7.7070 2.00000 107 -7.6937 2.00000 108 -7.6751 2.00000 109 -7.6539 2.00000 110 -7.6204 2.00000 111 -7.5921 2.00000 112 -7.5167 2.00000 113 -7.4827 2.00000 114 -7.4555 2.00000 115 -7.4415 2.00000 116 -7.4261 2.00000 117 -7.4027 2.00000 118 -7.3409 2.00000 119 -7.3292 2.00000 120 -7.2999 2.00000 121 -7.2510 2.00000 122 -7.1841 2.00000 123 -7.1687 2.00000 124 -7.0660 2.00000 125 -7.0303 2.00000 126 -6.9686 2.00000 127 -6.9614 2.00000 128 -6.8575 2.00000 129 -6.7952 2.00000 130 -6.7428 2.00000 131 -6.6568 2.00000 132 -6.6539 2.00000 133 -6.6399 2.00000 134 -6.5996 2.00000 135 -6.5670 2.00000 136 -6.5277 2.00000 137 -6.3790 2.00000 138 -6.3759 2.00000 139 -6.3373 2.00000 140 -6.2426 2.00000 141 -6.2188 2.00000 142 -6.1978 2.00000 143 -6.0965 2.00000 144 -6.0864 2.00000 145 -5.9372 2.00000 146 -5.9370 2.00000 147 -5.7482 2.00000 148 -5.7057 2.00000 149 -5.3549 2.00000 150 -5.3166 2.00000 151 -5.1804 2.00000 152 -5.1582 2.00000 153 -4.9458 2.00000 154 -4.8630 2.00000 155 -4.8581 2.00000 156 -4.8542 2.00000 157 -4.7756 2.00000 158 -4.6892 2.00000 159 -4.6337 2.00000 160 -4.5915 2.00000 161 -4.5832 2.00000 162 -4.5318 2.00000 163 -4.4452 2.00000 164 -4.4308 2.00000 165 -4.3338 2.00000 166 -4.3018 2.00000 167 -4.1385 2.00000 168 -4.1250 2.00000 169 -3.8272 2.00000 170 -3.7501 2.00000 171 -3.7376 2.00000 172 -3.7098 2.00000 173 -3.6574 2.00000 174 -3.6163 2.00000 175 -3.5411 2.00000 176 -3.4994 2.00000 177 -3.4795 2.00000 178 -3.4539 2.00000 179 -3.4245 2.00000 180 -3.3641 2.00000 181 -3.2770 2.00000 182 -3.2707 2.00000 183 -3.2462 2.00000 184 -3.2330 2.00000 185 -3.2162 2.00000 186 -3.1894 2.00000 187 -3.1883 2.00000 188 -3.1491 2.00000 189 -3.1343 2.00000 190 -3.1032 2.00000 191 -3.0740 2.00000 192 -2.9986 2.00000 193 -2.9848 2.00000 194 -2.9785 2.00000 195 -2.9127 2.00000 196 -2.8661 2.00000 197 -2.8337 2.00000 198 -2.8300 2.00000 199 -2.8228 2.00000 200 -2.7590 2.00000 201 -2.7448 2.00000 202 -2.6942 2.00000 203 -2.5837 2.00000 204 -2.5707 2.00000 205 -2.5589 2.00000 206 -2.5282 2.00000 207 -2.5237 2.00000 208 -2.5034 2.00000 209 -2.4029 2.00000 210 -2.3823 2.00000 211 -2.3269 2.00000 212 -2.2952 2.00000 213 -2.2719 2.00000 214 -2.2454 2.00000 215 -2.2300 2.00000 216 -2.2253 2.00000 217 -2.1569 2.00000 218 -2.1279 2.00000 219 -2.0839 2.00000 220 -2.0152 2.00000 221 -1.9631 2.00000 222 -1.9540 2.00000 223 -1.9083 2.00000 224 -1.7756 2.00000 225 -1.7755 2.00000 226 -1.7516 2.00000 227 -1.7414 2.00000 228 -1.7044 2.00000 229 -1.5933 2.00000 230 -1.5817 2.00000 231 -1.5548 2.00000 232 -1.5421 2.00000 233 -1.5090 2.00000 234 -1.4963 2.00000 235 -1.4094 2.00000 236 -1.3881 2.00000 237 -1.3409 2.00000 238 -1.2824 2.00000 239 -1.2652 2.00000 240 -1.2378 2.00000 241 -1.2196 2.00000 242 -1.2015 2.00000 243 -1.1976 2.00000 244 -1.1954 2.00000 245 -1.1493 2.00000 246 -1.1025 2.00000 247 -1.0936 2.00000 248 -1.0688 2.00000 249 -1.0622 2.00000 250 -1.0519 2.00000 251 -1.0478 2.00000 252 -0.9801 2.00000 253 -0.9784 2.00000 254 -0.9580 2.00000 255 -0.9523 2.00000 256 -0.9225 2.00000 257 -0.9160 2.00000 258 -0.8871 2.00000 259 -0.8814 2.00000 260 -0.8705 2.00000 261 -0.8564 2.00000 262 -0.8563 2.00000 263 -0.8438 2.00000 264 -0.8259 2.00000 265 -0.8135 2.00000 266 -0.8135 2.00000 267 -0.7465 2.00000 268 -0.7343 2.00000 269 -0.7102 2.00000 270 -0.7095 2.00000 271 -0.6652 2.00000 272 -0.6506 2.00000 273 -0.6472 2.00000 274 -0.6453 2.00000 275 -0.5718 2.00000 276 -0.5552 2.00000 277 -0.5402 2.00000 278 -0.5379 2.00000 279 -0.3657 2.00000 280 -0.3507 2.00000 281 4.6522 0.00000 282 5.7836 0.00000 283 6.0021 0.00000 284 6.2837 0.00000 285 6.4024 0.00000 286 6.5906 0.00000 287 6.6296 0.00000 288 6.7229 0.00000 289 6.8758 0.00000 290 6.9300 0.00000 291 7.0766 0.00000 292 7.1404 0.00000 293 7.1415 0.00000 294 7.2157 0.00000 295 7.3151 0.00000 296 7.3209 0.00000 297 7.3726 0.00000 298 7.4147 0.00000 299 7.6101 0.00000 300 7.6604 0.00000 301 7.6677 0.00000 302 7.6948 0.00000 303 7.7699 0.00000 304 7.7792 0.00000 305 7.7802 0.00000 306 7.8100 0.00000 307 7.8265 0.00000 308 7.9058 0.00000 309 7.9313 0.00000 310 7.9933 0.00000 311 8.0067 0.00000 312 8.0215 0.00000 313 8.0331 0.00000 314 8.0817 0.00000 315 8.1338 0.00000 316 8.1452 0.00000 317 8.1479 0.00000 318 8.1707 0.00000 319 8.2124 0.00000 320 8.2618 0.00000 321 8.2725 0.00000 322 8.2772 0.00000 323 8.3293 0.00000 324 8.4211 0.00000 325 8.4278 0.00000 326 8.4279 0.00000 327 8.4667 0.00000 328 8.4888 0.00000 329 8.5228 0.00000 330 8.6048 0.00000 331 8.6571 0.00000 332 8.6808 0.00000 333 8.6810 0.00000 334 8.6827 0.00000 335 8.7384 0.00000 336 8.7638 0.00000 337 8.7952 0.00000 338 8.7968 0.00000 339 8.9186 0.00000 340 8.9269 0.00000 341 8.9354 0.00000 342 8.9599 0.00000 343 8.9830 0.00000 344 9.0059 0.00000 345 9.0422 0.00000 346 9.0460 0.00000 347 9.1198 0.00000 348 9.1610 0.00000 349 9.1754 0.00000 350 9.1994 0.00000 351 9.2301 0.00000 352 9.2593 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9983 2.00000 2 -27.9983 2.00000 3 -27.6434 2.00000 4 -27.6434 2.00000 5 -27.5508 2.00000 6 -27.5508 2.00000 7 -27.5444 2.00000 8 -27.5444 2.00000 9 -23.4737 2.00000 10 -23.4657 2.00000 11 -23.4061 2.00000 12 -23.4012 2.00000 13 -23.1177 2.00000 14 -23.1111 2.00000 15 -23.0571 2.00000 16 -23.0535 2.00000 17 -20.0147 2.00000 18 -19.9845 2.00000 19 -19.9451 2.00000 20 -19.9104 2.00000 21 -19.7821 2.00000 22 -19.7619 2.00000 23 -19.7340 2.00000 24 -19.7320 2.00000 25 -19.6829 2.00000 26 -19.6551 2.00000 27 -19.6304 2.00000 28 -19.6301 2.00000 29 -19.5546 2.00000 30 -19.5501 2.00000 31 -19.5441 2.00000 32 -19.5315 2.00000 33 -19.5254 2.00000 34 -19.4986 2.00000 35 -19.4877 2.00000 36 -19.4862 2.00000 37 -19.3078 2.00000 38 -19.2829 2.00000 39 -19.2377 2.00000 40 -19.2294 2.00000 41 -19.2228 2.00000 42 -19.2151 2.00000 43 -19.1893 2.00000 44 -19.1849 2.00000 45 -19.1789 2.00000 46 -19.1753 2.00000 47 -19.1164 2.00000 48 -19.1164 2.00000 49 -19.0844 2.00000 50 -19.0621 2.00000 51 -18.9591 2.00000 52 -18.9223 2.00000 53 -18.9207 2.00000 54 -18.9119 2.00000 55 -18.8740 2.00000 56 -18.8579 2.00000 57 -18.8552 2.00000 58 -18.8532 2.00000 59 -18.8207 2.00000 60 -18.8010 2.00000 61 -18.7651 2.00000 62 -18.7414 2.00000 63 -13.4358 2.00000 64 -13.4357 2.00000 65 -12.8731 2.00000 66 -12.8725 2.00000 67 -12.8083 2.00000 68 -12.8078 2.00000 69 -12.7317 2.00000 70 -12.7312 2.00000 71 -11.5112 2.00000 72 -11.5108 2.00000 73 -11.5035 2.00000 74 -11.5026 2.00000 75 -11.4720 2.00000 76 -11.4718 2.00000 77 -11.1803 2.00000 78 -11.1801 2.00000 79 -11.1582 2.00000 80 -11.1580 2.00000 81 -11.1461 2.00000 82 -11.1460 2.00000 83 -11.1285 2.00000 84 -11.1281 2.00000 85 -11.0979 2.00000 86 -11.0979 2.00000 87 -11.0690 2.00000 88 -11.0689 2.00000 89 -11.0462 2.00000 90 -11.0458 2.00000 91 -11.0416 2.00000 92 -11.0414 2.00000 93 -11.0306 2.00000 94 -11.0306 2.00000 95 -9.4867 2.00000 96 -9.3384 2.00000 97 -9.2750 2.00000 98 -9.1408 2.00000 99 -9.0060 2.00000 100 -8.8690 2.00000 101 -8.7852 2.00000 102 -8.6664 2.00000 103 -8.0701 2.00000 104 -7.9546 2.00000 105 -7.8536 2.00000 106 -7.6945 2.00000 107 -7.6931 2.00000 108 -7.6734 2.00000 109 -7.6446 2.00000 110 -7.6378 2.00000 111 -7.5600 2.00000 112 -7.5510 2.00000 113 -7.4779 2.00000 114 -7.4388 2.00000 115 -7.4263 2.00000 116 -7.4228 2.00000 117 -7.3823 2.00000 118 -7.3750 2.00000 119 -7.3186 2.00000 120 -7.3087 2.00000 121 -7.2400 2.00000 122 -7.1848 2.00000 123 -7.1561 2.00000 124 -7.0883 2.00000 125 -7.0192 2.00000 126 -6.9948 2.00000 127 -6.9697 2.00000 128 -6.9294 2.00000 129 -6.7482 2.00000 130 -6.7163 2.00000 131 -6.6829 2.00000 132 -6.6517 2.00000 133 -6.6140 2.00000 134 -6.5731 2.00000 135 -6.5645 2.00000 136 -6.5267 2.00000 137 -6.4263 2.00000 138 -6.3480 2.00000 139 -6.3459 2.00000 140 -6.2373 2.00000 141 -6.2288 2.00000 142 -6.1984 2.00000 143 -6.0912 2.00000 144 -6.0889 2.00000 145 -5.9452 2.00000 146 -5.9273 2.00000 147 -5.7388 2.00000 148 -5.7151 2.00000 149 -5.3440 2.00000 150 -5.3236 2.00000 151 -5.2031 2.00000 152 -5.1543 2.00000 153 -4.9147 2.00000 154 -4.8994 2.00000 155 -4.8498 2.00000 156 -4.7981 2.00000 157 -4.7683 2.00000 158 -4.7328 2.00000 159 -4.6103 2.00000 160 -4.5916 2.00000 161 -4.5755 2.00000 162 -4.5560 2.00000 163 -4.4415 2.00000 164 -4.4316 2.00000 165 -4.3284 2.00000 166 -4.3254 2.00000 167 -4.1471 2.00000 168 -4.1200 2.00000 169 -3.8377 2.00000 170 -3.7652 2.00000 171 -3.7173 2.00000 172 -3.7060 2.00000 173 -3.6481 2.00000 174 -3.6214 2.00000 175 -3.5613 2.00000 176 -3.5209 2.00000 177 -3.4661 2.00000 178 -3.4584 2.00000 179 -3.4157 2.00000 180 -3.3846 2.00000 181 -3.2749 2.00000 182 -3.2511 2.00000 183 -3.2361 2.00000 184 -3.2261 2.00000 185 -3.1976 2.00000 186 -3.1811 2.00000 187 -3.1737 2.00000 188 -3.1724 2.00000 189 -3.1377 2.00000 190 -3.1029 2.00000 191 -3.0762 2.00000 192 -2.9946 2.00000 193 -2.9877 2.00000 194 -2.9586 2.00000 195 -2.9289 2.00000 196 -2.8899 2.00000 197 -2.8744 2.00000 198 -2.8272 2.00000 199 -2.7970 2.00000 200 -2.7388 2.00000 201 -2.7183 2.00000 202 -2.7051 2.00000 203 -2.5750 2.00000 204 -2.5637 2.00000 205 -2.5496 2.00000 206 -2.5354 2.00000 207 -2.5251 2.00000 208 -2.5091 2.00000 209 -2.4142 2.00000 210 -2.3779 2.00000 211 -2.3125 2.00000 212 -2.3101 2.00000 213 -2.2624 2.00000 214 -2.2524 2.00000 215 -2.2178 2.00000 216 -2.2108 2.00000 217 -2.1650 2.00000 218 -2.1333 2.00000 219 -2.1191 2.00000 220 -2.0009 2.00000 221 -1.9729 2.00000 222 -1.9481 2.00000 223 -1.8977 2.00000 224 -1.7855 2.00000 225 -1.7822 2.00000 226 -1.7494 2.00000 227 -1.7312 2.00000 228 -1.7206 2.00000 229 -1.5888 2.00000 230 -1.5862 2.00000 231 -1.5411 2.00000 232 -1.5367 2.00000 233 -1.5183 2.00000 234 -1.4655 2.00000 235 -1.4109 2.00000 236 -1.4013 2.00000 237 -1.3404 2.00000 238 -1.2824 2.00000 239 -1.2787 2.00000 240 -1.2295 2.00000 241 -1.2267 2.00000 242 -1.2031 2.00000 243 -1.1923 2.00000 244 -1.1776 2.00000 245 -1.1417 2.00000 246 -1.1221 2.00000 247 -1.1018 2.00000 248 -1.0903 2.00000 249 -1.0583 2.00000 250 -1.0309 2.00000 251 -1.0244 2.00000 252 -1.0177 2.00000 253 -0.9879 2.00000 254 -0.9652 2.00000 255 -0.9378 2.00000 256 -0.9275 2.00000 257 -0.9260 2.00000 258 -0.9002 2.00000 259 -0.8946 2.00000 260 -0.8673 2.00000 261 -0.8640 2.00000 262 -0.8259 2.00000 263 -0.8250 2.00000 264 -0.8045 2.00000 265 -0.7957 2.00000 266 -0.7814 2.00000 267 -0.7734 2.00000 268 -0.7413 2.00000 269 -0.7220 2.00000 270 -0.7216 2.00000 271 -0.6829 2.00000 272 -0.6563 2.00000 273 -0.6538 2.00000 274 -0.6368 2.00000 275 -0.5761 2.00000 276 -0.5642 2.00000 277 -0.5605 2.00000 278 -0.4833 2.00000 279 -0.3744 2.00000 280 -0.3627 2.00000 281 4.9999 0.00000 282 5.1795 0.00000 283 6.1040 0.00000 284 6.1850 0.00000 285 6.4180 0.00000 286 6.6043 0.00000 287 6.6435 0.00000 288 6.7860 0.00000 289 6.9290 0.00000 290 7.0392 0.00000 291 7.1078 0.00000 292 7.1967 0.00000 293 7.2760 0.00000 294 7.2937 0.00000 295 7.3168 0.00000 296 7.3643 0.00000 297 7.3869 0.00000 298 7.4948 0.00000 299 7.5587 0.00000 300 7.5629 0.00000 301 7.6289 0.00000 302 7.6340 0.00000 303 7.7138 0.00000 304 7.7676 0.00000 305 7.7721 0.00000 306 7.8002 0.00000 307 7.8812 0.00000 308 7.9078 0.00000 309 7.9111 0.00000 310 7.9509 0.00000 311 7.9655 0.00000 312 8.0010 0.00000 313 8.0303 0.00000 314 8.0428 0.00000 315 8.0854 0.00000 316 8.0930 0.00000 317 8.1408 0.00000 318 8.1882 0.00000 319 8.2164 0.00000 320 8.2487 0.00000 321 8.2994 0.00000 322 8.3123 0.00000 323 8.3504 0.00000 324 8.3954 0.00000 325 8.4400 0.00000 326 8.4482 0.00000 327 8.4777 0.00000 328 8.4855 0.00000 329 8.5255 0.00000 330 8.5370 0.00000 331 8.5769 0.00000 332 8.6370 0.00000 333 8.6469 0.00000 334 8.7131 0.00000 335 8.7287 0.00000 336 8.7973 0.00000 337 8.7993 0.00000 338 8.8442 0.00000 339 8.8631 0.00000 340 8.9409 0.00000 341 8.9447 0.00000 342 8.9783 0.00000 343 8.9789 0.00000 344 9.0129 0.00000 345 9.0262 0.00000 346 9.0345 0.00000 347 9.1351 0.00000 348 9.1765 0.00000 349 9.1952 0.00000 350 9.2064 0.00000 351 9.2256 0.00000 352 9.2610 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9983 2.00000 2 -27.9983 2.00000 3 -27.6435 2.00000 4 -27.6434 2.00000 5 -27.5508 2.00000 6 -27.5508 2.00000 7 -27.5445 2.00000 8 -27.5444 2.00000 9 -23.4729 2.00000 10 -23.4665 2.00000 11 -23.4070 2.00000 12 -23.4004 2.00000 13 -23.1182 2.00000 14 -23.1106 2.00000 15 -23.0566 2.00000 16 -23.0541 2.00000 17 -20.0153 2.00000 18 -19.9838 2.00000 19 -19.9453 2.00000 20 -19.9101 2.00000 21 -19.7800 2.00000 22 -19.7620 2.00000 23 -19.7354 2.00000 24 -19.7329 2.00000 25 -19.6833 2.00000 26 -19.6536 2.00000 27 -19.6325 2.00000 28 -19.6306 2.00000 29 -19.5516 2.00000 30 -19.5515 2.00000 31 -19.5492 2.00000 32 -19.5302 2.00000 33 -19.5210 2.00000 34 -19.5015 2.00000 35 -19.4880 2.00000 36 -19.4847 2.00000 37 -19.3037 2.00000 38 -19.2853 2.00000 39 -19.2437 2.00000 40 -19.2260 2.00000 41 -19.2238 2.00000 42 -19.2160 2.00000 43 -19.1921 2.00000 44 -19.1812 2.00000 45 -19.1778 2.00000 46 -19.1765 2.00000 47 -19.1209 2.00000 48 -19.1081 2.00000 49 -19.0802 2.00000 50 -19.0687 2.00000 51 -18.9595 2.00000 52 -18.9215 2.00000 53 -18.9210 2.00000 54 -18.9127 2.00000 55 -18.8746 2.00000 56 -18.8569 2.00000 57 -18.8545 2.00000 58 -18.8537 2.00000 59 -18.8208 2.00000 60 -18.8009 2.00000 61 -18.7653 2.00000 62 -18.7415 2.00000 63 -13.4365 2.00000 64 -13.4350 2.00000 65 -12.8752 2.00000 66 -12.8705 2.00000 67 -12.8088 2.00000 68 -12.8068 2.00000 69 -12.7331 2.00000 70 -12.7298 2.00000 71 -11.5115 2.00000 72 -11.5105 2.00000 73 -11.5033 2.00000 74 -11.5028 2.00000 75 -11.4720 2.00000 76 -11.4718 2.00000 77 -11.1822 2.00000 78 -11.1776 2.00000 79 -11.1577 2.00000 80 -11.1534 2.00000 81 -11.1528 2.00000 82 -11.1468 2.00000 83 -11.1296 2.00000 84 -11.1248 2.00000 85 -11.0997 2.00000 86 -11.0975 2.00000 87 -11.0713 2.00000 88 -11.0666 2.00000 89 -11.0484 2.00000 90 -11.0428 2.00000 91 -11.0423 2.00000 92 -11.0408 2.00000 93 -11.0318 2.00000 94 -11.0298 2.00000 95 -9.4947 2.00000 96 -9.3126 2.00000 97 -9.2789 2.00000 98 -9.1277 2.00000 99 -9.0310 2.00000 100 -8.8564 2.00000 101 -8.8466 2.00000 102 -8.6129 2.00000 103 -8.0749 2.00000 104 -7.9436 2.00000 105 -7.8590 2.00000 106 -7.7256 2.00000 107 -7.6889 2.00000 108 -7.6709 2.00000 109 -7.6456 2.00000 110 -7.6195 2.00000 111 -7.6136 2.00000 112 -7.4850 2.00000 113 -7.4584 2.00000 114 -7.4526 2.00000 115 -7.4345 2.00000 116 -7.4209 2.00000 117 -7.3915 2.00000 118 -7.3516 2.00000 119 -7.3154 2.00000 120 -7.2971 2.00000 121 -7.2384 2.00000 122 -7.2153 2.00000 123 -7.1960 2.00000 124 -7.0889 2.00000 125 -7.0232 2.00000 126 -6.9705 2.00000 127 -6.9552 2.00000 128 -6.8895 2.00000 129 -6.8248 2.00000 130 -6.7498 2.00000 131 -6.6435 2.00000 132 -6.6326 2.00000 133 -6.6166 2.00000 134 -6.5685 2.00000 135 -6.5407 2.00000 136 -6.5402 2.00000 137 -6.4223 2.00000 138 -6.3708 2.00000 139 -6.3447 2.00000 140 -6.2337 2.00000 141 -6.2266 2.00000 142 -6.1918 2.00000 143 -6.1005 2.00000 144 -6.0829 2.00000 145 -5.9554 2.00000 146 -5.9150 2.00000 147 -5.7298 2.00000 148 -5.7246 2.00000 149 -5.3727 2.00000 150 -5.2754 2.00000 151 -5.2261 2.00000 152 -5.1508 2.00000 153 -4.9426 2.00000 154 -4.8974 2.00000 155 -4.8112 2.00000 156 -4.7925 2.00000 157 -4.7874 2.00000 158 -4.6867 2.00000 159 -4.6615 2.00000 160 -4.5785 2.00000 161 -4.5614 2.00000 162 -4.5529 2.00000 163 -4.5106 2.00000 164 -4.3738 2.00000 165 -4.3423 2.00000 166 -4.3315 2.00000 167 -4.1522 2.00000 168 -4.1149 2.00000 169 -3.8529 2.00000 170 -3.7409 2.00000 171 -3.7379 2.00000 172 -3.6996 2.00000 173 -3.6490 2.00000 174 -3.6409 2.00000 175 -3.5233 2.00000 176 -3.5114 2.00000 177 -3.4966 2.00000 178 -3.4302 2.00000 179 -3.4110 2.00000 180 -3.4062 2.00000 181 -3.2951 2.00000 182 -3.2721 2.00000 183 -3.2382 2.00000 184 -3.2207 2.00000 185 -3.2005 2.00000 186 -3.1770 2.00000 187 -3.1711 2.00000 188 -3.1594 2.00000 189 -3.1093 2.00000 190 -3.1008 2.00000 191 -3.0841 2.00000 192 -3.0200 2.00000 193 -3.0045 2.00000 194 -2.9442 2.00000 195 -2.9142 2.00000 196 -2.8833 2.00000 197 -2.8596 2.00000 198 -2.8133 2.00000 199 -2.7918 2.00000 200 -2.7378 2.00000 201 -2.7310 2.00000 202 -2.6866 2.00000 203 -2.5846 2.00000 204 -2.5722 2.00000 205 -2.5564 2.00000 206 -2.5430 2.00000 207 -2.5250 2.00000 208 -2.4917 2.00000 209 -2.4261 2.00000 210 -2.3762 2.00000 211 -2.3314 2.00000 212 -2.2733 2.00000 213 -2.2732 2.00000 214 -2.2630 2.00000 215 -2.2072 2.00000 216 -2.2034 2.00000 217 -2.1995 2.00000 218 -2.1109 2.00000 219 -2.0750 2.00000 220 -2.0287 2.00000 221 -1.9583 2.00000 222 -1.9579 2.00000 223 -1.9110 2.00000 224 -1.7969 2.00000 225 -1.7730 2.00000 226 -1.7702 2.00000 227 -1.7486 2.00000 228 -1.7066 2.00000 229 -1.5947 2.00000 230 -1.5708 2.00000 231 -1.5456 2.00000 232 -1.5249 2.00000 233 -1.5233 2.00000 234 -1.4597 2.00000 235 -1.4086 2.00000 236 -1.3961 2.00000 237 -1.3539 2.00000 238 -1.2792 2.00000 239 -1.2697 2.00000 240 -1.2616 2.00000 241 -1.2386 2.00000 242 -1.2047 2.00000 243 -1.1847 2.00000 244 -1.1813 2.00000 245 -1.1418 2.00000 246 -1.1233 2.00000 247 -1.0827 2.00000 248 -1.0748 2.00000 249 -1.0680 2.00000 250 -1.0490 2.00000 251 -1.0212 2.00000 252 -1.0059 2.00000 253 -0.9656 2.00000 254 -0.9628 2.00000 255 -0.9535 2.00000 256 -0.9171 2.00000 257 -0.9130 2.00000 258 -0.8970 2.00000 259 -0.8933 2.00000 260 -0.8893 2.00000 261 -0.8775 2.00000 262 -0.8408 2.00000 263 -0.8407 2.00000 264 -0.8090 2.00000 265 -0.7924 2.00000 266 -0.7745 2.00000 267 -0.7736 2.00000 268 -0.7176 2.00000 269 -0.7146 2.00000 270 -0.7006 2.00000 271 -0.6861 2.00000 272 -0.6779 2.00000 273 -0.6539 2.00000 274 -0.6373 2.00000 275 -0.5864 2.00000 276 -0.5633 2.00000 277 -0.5606 2.00000 278 -0.4909 2.00000 279 -0.3707 2.00000 280 -0.3541 2.00000 281 5.1806 0.00000 282 5.3971 0.00000 283 5.4486 0.00000 284 5.9776 0.00000 285 6.5462 0.00000 286 6.6583 0.00000 287 6.8762 0.00000 288 6.9450 0.00000 289 6.9519 0.00000 290 7.1048 0.00000 291 7.1166 0.00000 292 7.1407 0.00000 293 7.2714 0.00000 294 7.3499 0.00000 295 7.3731 0.00000 296 7.3790 0.00000 297 7.4018 0.00000 298 7.4494 0.00000 299 7.4495 0.00000 300 7.5419 0.00000 301 7.5722 0.00000 302 7.7341 0.00000 303 7.7408 0.00000 304 7.7578 0.00000 305 7.7891 0.00000 306 7.8359 0.00000 307 7.8368 0.00000 308 7.9077 0.00000 309 7.9180 0.00000 310 7.9423 0.00000 311 7.9659 0.00000 312 7.9778 0.00000 313 8.0312 0.00000 314 8.0503 0.00000 315 8.0677 0.00000 316 8.0872 0.00000 317 8.1355 0.00000 318 8.1389 0.00000 319 8.1802 0.00000 320 8.2420 0.00000 321 8.2447 0.00000 322 8.2545 0.00000 323 8.4054 0.00000 324 8.4107 0.00000 325 8.4293 0.00000 326 8.4502 0.00000 327 8.4799 0.00000 328 8.4966 0.00000 329 8.5693 0.00000 330 8.5736 0.00000 331 8.6230 0.00000 332 8.6902 0.00000 333 8.6918 0.00000 334 8.7415 0.00000 335 8.7469 0.00000 336 8.7792 0.00000 337 8.7838 0.00000 338 8.8058 0.00000 339 8.8179 0.00000 340 8.8422 0.00000 341 8.8953 0.00000 342 8.8996 0.00000 343 8.9225 0.00000 344 9.0328 0.00000 345 9.0542 0.00000 346 9.0549 0.00000 347 9.0571 0.00000 348 9.0971 0.00000 349 9.1296 0.00000 350 9.2128 0.00000 351 9.2325 0.00000 352 9.2375 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9983 2.00000 2 -27.9983 2.00000 3 -27.6435 2.00000 4 -27.6434 2.00000 5 -27.5508 2.00000 6 -27.5508 2.00000 7 -27.5445 2.00000 8 -27.5444 2.00000 9 -23.4742 2.00000 10 -23.4646 2.00000 11 -23.4051 2.00000 12 -23.4019 2.00000 13 -23.1174 2.00000 14 -23.1119 2.00000 15 -23.0578 2.00000 16 -23.0530 2.00000 17 -20.0226 2.00000 18 -19.9934 2.00000 19 -19.9386 2.00000 20 -19.9002 2.00000 21 -19.7784 2.00000 22 -19.7698 2.00000 23 -19.7303 2.00000 24 -19.7283 2.00000 25 -19.6769 2.00000 26 -19.6611 2.00000 27 -19.6302 2.00000 28 -19.6270 2.00000 29 -19.5576 2.00000 30 -19.5480 2.00000 31 -19.5476 2.00000 32 -19.5463 2.00000 33 -19.5251 2.00000 34 -19.4923 2.00000 35 -19.4853 2.00000 36 -19.4770 2.00000 37 -19.3070 2.00000 38 -19.2794 2.00000 39 -19.2342 2.00000 40 -19.2328 2.00000 41 -19.2201 2.00000 42 -19.2139 2.00000 43 -19.1900 2.00000 44 -19.1871 2.00000 45 -19.1800 2.00000 46 -19.1641 2.00000 47 -19.1171 2.00000 48 -19.1119 2.00000 49 -19.0994 2.00000 50 -19.0615 2.00000 51 -18.9586 2.00000 52 -18.9247 2.00000 53 -18.9212 2.00000 54 -18.9142 2.00000 55 -18.8736 2.00000 56 -18.8585 2.00000 57 -18.8567 2.00000 58 -18.8563 2.00000 59 -18.8200 2.00000 60 -18.8001 2.00000 61 -18.7649 2.00000 62 -18.7413 2.00000 63 -13.4388 2.00000 64 -13.4384 2.00000 65 -12.8775 2.00000 66 -12.8723 2.00000 67 -12.7996 2.00000 68 -12.7987 2.00000 69 -12.7334 2.00000 70 -12.7291 2.00000 71 -11.5120 2.00000 72 -11.5113 2.00000 73 -11.5043 2.00000 74 -11.5024 2.00000 75 -11.4752 2.00000 76 -11.4746 2.00000 77 -11.1829 2.00000 78 -11.1779 2.00000 79 -11.1586 2.00000 80 -11.1527 2.00000 81 -11.1519 2.00000 82 -11.1473 2.00000 83 -11.1303 2.00000 84 -11.1261 2.00000 85 -11.0999 2.00000 86 -11.0964 2.00000 87 -11.0713 2.00000 88 -11.0667 2.00000 89 -11.0470 2.00000 90 -11.0437 2.00000 91 -11.0430 2.00000 92 -11.0413 2.00000 93 -11.0321 2.00000 94 -11.0294 2.00000 95 -9.4578 2.00000 96 -9.2664 2.00000 97 -9.2470 2.00000 98 -9.0871 2.00000 99 -9.0641 2.00000 100 -8.8844 2.00000 101 -8.8805 2.00000 102 -8.7217 2.00000 103 -8.0465 2.00000 104 -7.9763 2.00000 105 -7.9112 2.00000 106 -7.7037 2.00000 107 -7.6984 2.00000 108 -7.6784 2.00000 109 -7.6495 2.00000 110 -7.6171 2.00000 111 -7.5937 2.00000 112 -7.5082 2.00000 113 -7.4913 2.00000 114 -7.4526 2.00000 115 -7.4398 2.00000 116 -7.4179 2.00000 117 -7.3887 2.00000 118 -7.3374 2.00000 119 -7.3085 2.00000 120 -7.2838 2.00000 121 -7.2831 2.00000 122 -7.1906 2.00000 123 -7.1419 2.00000 124 -7.0871 2.00000 125 -7.0351 2.00000 126 -6.9317 2.00000 127 -6.9142 2.00000 128 -6.9035 2.00000 129 -6.7489 2.00000 130 -6.7323 2.00000 131 -6.6806 2.00000 132 -6.6535 2.00000 133 -6.5940 2.00000 134 -6.5913 2.00000 135 -6.5599 2.00000 136 -6.5153 2.00000 137 -6.4042 2.00000 138 -6.3430 2.00000 139 -6.2842 2.00000 140 -6.2783 2.00000 141 -6.2683 2.00000 142 -6.1615 2.00000 143 -6.1332 2.00000 144 -6.1317 2.00000 145 -5.9456 2.00000 146 -5.9267 2.00000 147 -5.7444 2.00000 148 -5.7024 2.00000 149 -5.3616 2.00000 150 -5.2880 2.00000 151 -5.1598 2.00000 152 -5.1364 2.00000 153 -4.9801 2.00000 154 -4.8822 2.00000 155 -4.8368 2.00000 156 -4.8196 2.00000 157 -4.7971 2.00000 158 -4.6715 2.00000 159 -4.6548 2.00000 160 -4.6122 2.00000 161 -4.5844 2.00000 162 -4.5645 2.00000 163 -4.4695 2.00000 164 -4.3684 2.00000 165 -4.3111 2.00000 166 -4.2727 2.00000 167 -4.2281 2.00000 168 -4.2007 2.00000 169 -3.8161 2.00000 170 -3.8083 2.00000 171 -3.7752 2.00000 172 -3.6655 2.00000 173 -3.6115 2.00000 174 -3.5821 2.00000 175 -3.5113 2.00000 176 -3.4670 2.00000 177 -3.4051 2.00000 178 -3.3654 2.00000 179 -3.3589 2.00000 180 -3.3106 2.00000 181 -3.2990 2.00000 182 -3.2721 2.00000 183 -3.2110 2.00000 184 -3.2033 2.00000 185 -3.1973 2.00000 186 -3.1929 2.00000 187 -3.1525 2.00000 188 -3.1511 2.00000 189 -3.1286 2.00000 190 -3.1215 2.00000 191 -3.0753 2.00000 192 -3.0483 2.00000 193 -3.0480 2.00000 194 -2.9757 2.00000 195 -2.9454 2.00000 196 -2.9217 2.00000 197 -2.8933 2.00000 198 -2.8715 2.00000 199 -2.8109 2.00000 200 -2.7749 2.00000 201 -2.7480 2.00000 202 -2.6698 2.00000 203 -2.6291 2.00000 204 -2.6114 2.00000 205 -2.6096 2.00000 206 -2.6009 2.00000 207 -2.5348 2.00000 208 -2.5212 2.00000 209 -2.3988 2.00000 210 -2.3852 2.00000 211 -2.3292 2.00000 212 -2.3157 2.00000 213 -2.2455 2.00000 214 -2.2421 2.00000 215 -2.2049 2.00000 216 -2.1880 2.00000 217 -2.1493 2.00000 218 -2.0350 2.00000 219 -2.0149 2.00000 220 -2.0071 2.00000 221 -1.9615 2.00000 222 -1.9487 2.00000 223 -1.8670 2.00000 224 -1.7857 2.00000 225 -1.7601 2.00000 226 -1.7549 2.00000 227 -1.7496 2.00000 228 -1.7432 2.00000 229 -1.5652 2.00000 230 -1.5607 2.00000 231 -1.5422 2.00000 232 -1.5405 2.00000 233 -1.5174 2.00000 234 -1.4837 2.00000 235 -1.4325 2.00000 236 -1.4093 2.00000 237 -1.3420 2.00000 238 -1.3089 2.00000 239 -1.2758 2.00000 240 -1.2377 2.00000 241 -1.2096 2.00000 242 -1.1992 2.00000 243 -1.1859 2.00000 244 -1.1837 2.00000 245 -1.1519 2.00000 246 -1.1180 2.00000 247 -1.0893 2.00000 248 -1.0713 2.00000 249 -1.0517 2.00000 250 -1.0401 2.00000 251 -1.0085 2.00000 252 -1.0000 2.00000 253 -0.9772 2.00000 254 -0.9485 2.00000 255 -0.9425 2.00000 256 -0.9325 2.00000 257 -0.9165 2.00000 258 -0.9145 2.00000 259 -0.9007 2.00000 260 -0.8986 2.00000 261 -0.8663 2.00000 262 -0.8648 2.00000 263 -0.8511 2.00000 264 -0.8309 2.00000 265 -0.8127 2.00000 266 -0.7947 2.00000 267 -0.7527 2.00000 268 -0.7527 2.00000 269 -0.7378 2.00000 270 -0.7239 2.00000 271 -0.7238 2.00000 272 -0.6605 2.00000 273 -0.6514 2.00000 274 -0.6455 2.00000 275 -0.5736 2.00000 276 -0.5654 2.00000 277 -0.5535 2.00000 278 -0.5319 2.00000 279 -0.3691 2.00000 280 -0.3429 2.00000 281 5.2173 0.00000 282 5.4674 0.00000 283 6.2240 0.00000 284 6.2270 0.00000 285 6.3499 0.00000 286 6.4396 0.00000 287 6.5631 0.00000 288 6.7725 0.00000 289 6.7970 0.00000 290 6.8791 0.00000 291 7.0262 0.00000 292 7.0686 0.00000 293 7.1228 0.00000 294 7.1413 0.00000 295 7.2690 0.00000 296 7.3184 0.00000 297 7.3293 0.00000 298 7.3539 0.00000 299 7.3731 0.00000 300 7.6046 0.00000 301 7.6158 0.00000 302 7.6291 0.00000 303 7.7282 0.00000 304 7.7658 0.00000 305 7.7808 0.00000 306 7.8287 0.00000 307 7.8700 0.00000 308 7.9305 0.00000 309 7.9558 0.00000 310 8.0400 0.00000 311 8.0410 0.00000 312 8.0509 0.00000 313 8.0773 0.00000 314 8.0789 0.00000 315 8.1159 0.00000 316 8.1756 0.00000 317 8.2209 0.00000 318 8.2423 0.00000 319 8.2436 0.00000 320 8.2821 0.00000 321 8.3267 0.00000 322 8.3875 0.00000 323 8.3930 0.00000 324 8.4028 0.00000 325 8.4928 0.00000 326 8.5184 0.00000 327 8.5311 0.00000 328 8.5490 0.00000 329 8.5505 0.00000 330 8.5772 0.00000 331 8.5911 0.00000 332 8.7485 0.00000 333 8.7556 0.00000 334 8.7642 0.00000 335 8.7848 0.00000 336 8.7867 0.00000 337 8.8213 0.00000 338 8.8763 0.00000 339 8.8815 0.00000 340 8.9057 0.00000 341 8.9145 0.00000 342 8.9313 0.00000 343 8.9776 0.00000 344 8.9950 0.00000 345 9.0740 0.00000 346 9.0840 0.00000 347 9.0948 0.00000 348 9.1242 0.00000 349 9.1290 0.00000 350 9.1318 0.00000 351 9.2318 0.00000 352 9.2788 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9983 2.00000 2 -27.9983 2.00000 3 -27.6434 2.00000 4 -27.6434 2.00000 5 -27.5508 2.00000 6 -27.5508 2.00000 7 -27.5445 2.00000 8 -27.5445 2.00000 9 -23.4734 2.00000 10 -23.4655 2.00000 11 -23.4061 2.00000 12 -23.4011 2.00000 13 -23.1180 2.00000 14 -23.1114 2.00000 15 -23.0573 2.00000 16 -23.0536 2.00000 17 -20.0224 2.00000 18 -19.9937 2.00000 19 -19.9386 2.00000 20 -19.9008 2.00000 21 -19.7763 2.00000 22 -19.7689 2.00000 23 -19.7316 2.00000 24 -19.7306 2.00000 25 -19.6754 2.00000 26 -19.6617 2.00000 27 -19.6301 2.00000 28 -19.6287 2.00000 29 -19.5584 2.00000 30 -19.5518 2.00000 31 -19.5474 2.00000 32 -19.5425 2.00000 33 -19.5241 2.00000 34 -19.4919 2.00000 35 -19.4890 2.00000 36 -19.4744 2.00000 37 -19.3035 2.00000 38 -19.2826 2.00000 39 -19.2376 2.00000 40 -19.2291 2.00000 41 -19.2218 2.00000 42 -19.2150 2.00000 43 -19.1907 2.00000 44 -19.1868 2.00000 45 -19.1788 2.00000 46 -19.1660 2.00000 47 -19.1165 2.00000 48 -19.1117 2.00000 49 -19.0918 2.00000 50 -19.0670 2.00000 51 -18.9600 2.00000 52 -18.9249 2.00000 53 -18.9204 2.00000 54 -18.9146 2.00000 55 -18.8742 2.00000 56 -18.8580 2.00000 57 -18.8573 2.00000 58 -18.8552 2.00000 59 -18.8202 2.00000 60 -18.8003 2.00000 61 -18.7650 2.00000 62 -18.7415 2.00000 63 -13.4388 2.00000 64 -13.4384 2.00000 65 -12.8752 2.00000 66 -12.8748 2.00000 67 -12.7995 2.00000 68 -12.7988 2.00000 69 -12.7311 2.00000 70 -12.7310 2.00000 71 -11.5120 2.00000 72 -11.5116 2.00000 73 -11.5037 2.00000 74 -11.5029 2.00000 75 -11.4750 2.00000 76 -11.4747 2.00000 77 -11.1807 2.00000 78 -11.1807 2.00000 79 -11.1582 2.00000 80 -11.1579 2.00000 81 -11.1462 2.00000 82 -11.1461 2.00000 83 -11.1297 2.00000 84 -11.1294 2.00000 85 -11.0978 2.00000 86 -11.0978 2.00000 87 -11.0690 2.00000 88 -11.0689 2.00000 89 -11.0455 2.00000 90 -11.0453 2.00000 91 -11.0425 2.00000 92 -11.0423 2.00000 93 -11.0307 2.00000 94 -11.0305 2.00000 95 -9.4580 2.00000 96 -9.2657 2.00000 97 -9.2453 2.00000 98 -9.0823 2.00000 99 -9.0641 2.00000 100 -8.8948 2.00000 101 -8.8810 2.00000 102 -8.7177 2.00000 103 -8.0446 2.00000 104 -7.9791 2.00000 105 -7.9091 2.00000 106 -7.7100 2.00000 107 -7.7088 2.00000 108 -7.6603 2.00000 109 -7.6471 2.00000 110 -7.6144 2.00000 111 -7.5729 2.00000 112 -7.5665 2.00000 113 -7.5086 2.00000 114 -7.4378 2.00000 115 -7.4183 2.00000 116 -7.3871 2.00000 117 -7.3784 2.00000 118 -7.3627 2.00000 119 -7.3017 2.00000 120 -7.2827 2.00000 121 -7.2720 2.00000 122 -7.1949 2.00000 123 -7.1546 2.00000 124 -7.0839 2.00000 125 -7.0562 2.00000 126 -6.9232 2.00000 127 -6.9031 2.00000 128 -6.8940 2.00000 129 -6.7714 2.00000 130 -6.7329 2.00000 131 -6.6878 2.00000 132 -6.6800 2.00000 133 -6.5898 2.00000 134 -6.5600 2.00000 135 -6.5513 2.00000 136 -6.5420 2.00000 137 -6.3865 2.00000 138 -6.3073 2.00000 139 -6.3037 2.00000 140 -6.2900 2.00000 141 -6.2648 2.00000 142 -6.1541 2.00000 143 -6.1492 2.00000 144 -6.1315 2.00000 145 -5.9408 2.00000 146 -5.9299 2.00000 147 -5.7322 2.00000 148 -5.7158 2.00000 149 -5.3367 2.00000 150 -5.2978 2.00000 151 -5.1651 2.00000 152 -5.1577 2.00000 153 -4.9344 2.00000 154 -4.9339 2.00000 155 -4.8290 2.00000 156 -4.7995 2.00000 157 -4.7634 2.00000 158 -4.7345 2.00000 159 -4.6203 2.00000 160 -4.5997 2.00000 161 -4.5991 2.00000 162 -4.5719 2.00000 163 -4.4315 2.00000 164 -4.4212 2.00000 165 -4.3095 2.00000 166 -4.2797 2.00000 167 -4.2336 2.00000 168 -4.1949 2.00000 169 -3.8210 2.00000 170 -3.8127 2.00000 171 -3.7684 2.00000 172 -3.6530 2.00000 173 -3.6018 2.00000 174 -3.5983 2.00000 175 -3.5215 2.00000 176 -3.4526 2.00000 177 -3.3874 2.00000 178 -3.3568 2.00000 179 -3.3524 2.00000 180 -3.3393 2.00000 181 -3.3171 2.00000 182 -3.2561 2.00000 183 -3.2308 2.00000 184 -3.2171 2.00000 185 -3.1963 2.00000 186 -3.1794 2.00000 187 -3.1668 2.00000 188 -3.1339 2.00000 189 -3.1189 2.00000 190 -3.1070 2.00000 191 -3.0733 2.00000 192 -3.0612 2.00000 193 -3.0396 2.00000 194 -2.9607 2.00000 195 -2.9389 2.00000 196 -2.9186 2.00000 197 -2.8790 2.00000 198 -2.8653 2.00000 199 -2.7856 2.00000 200 -2.7815 2.00000 201 -2.7459 2.00000 202 -2.7393 2.00000 203 -2.6330 2.00000 204 -2.6284 2.00000 205 -2.6049 2.00000 206 -2.5814 2.00000 207 -2.5371 2.00000 208 -2.5272 2.00000 209 -2.3910 2.00000 210 -2.3591 2.00000 211 -2.3282 2.00000 212 -2.3114 2.00000 213 -2.2587 2.00000 214 -2.2507 2.00000 215 -2.1889 2.00000 216 -2.1814 2.00000 217 -2.1657 2.00000 218 -2.0508 2.00000 219 -2.0425 2.00000 220 -1.9737 2.00000 221 -1.9572 2.00000 222 -1.9536 2.00000 223 -1.8738 2.00000 224 -1.7764 2.00000 225 -1.7746 2.00000 226 -1.7654 2.00000 227 -1.7567 2.00000 228 -1.7430 2.00000 229 -1.5699 2.00000 230 -1.5535 2.00000 231 -1.5471 2.00000 232 -1.5368 2.00000 233 -1.4925 2.00000 234 -1.4790 2.00000 235 -1.4369 2.00000 236 -1.4021 2.00000 237 -1.3456 2.00000 238 -1.3200 2.00000 239 -1.2740 2.00000 240 -1.2326 2.00000 241 -1.2118 2.00000 242 -1.1991 2.00000 243 -1.1896 2.00000 244 -1.1826 2.00000 245 -1.1344 2.00000 246 -1.1335 2.00000 247 -1.1012 2.00000 248 -1.0596 2.00000 249 -1.0578 2.00000 250 -1.0311 2.00000 251 -1.0074 2.00000 252 -0.9940 2.00000 253 -0.9891 2.00000 254 -0.9888 2.00000 255 -0.9471 2.00000 256 -0.9380 2.00000 257 -0.9113 2.00000 258 -0.9014 2.00000 259 -0.8986 2.00000 260 -0.8846 2.00000 261 -0.8586 2.00000 262 -0.8452 2.00000 263 -0.8259 2.00000 264 -0.8175 2.00000 265 -0.8045 2.00000 266 -0.7935 2.00000 267 -0.7891 2.00000 268 -0.7615 2.00000 269 -0.7270 2.00000 270 -0.7258 2.00000 271 -0.7150 2.00000 272 -0.6800 2.00000 273 -0.6547 2.00000 274 -0.6480 2.00000 275 -0.5978 2.00000 276 -0.5779 2.00000 277 -0.5632 2.00000 278 -0.4792 2.00000 279 -0.3702 2.00000 280 -0.3607 2.00000 281 5.3858 0.00000 282 5.6995 0.00000 283 5.7980 0.00000 284 5.8760 0.00000 285 6.4058 0.00000 286 6.4738 0.00000 287 6.6164 0.00000 288 6.7462 0.00000 289 6.7571 0.00000 290 6.9034 0.00000 291 7.0936 0.00000 292 7.1017 0.00000 293 7.1657 0.00000 294 7.2714 0.00000 295 7.2951 0.00000 296 7.3701 0.00000 297 7.3714 0.00000 298 7.4635 0.00000 299 7.5097 0.00000 300 7.5183 0.00000 301 7.5889 0.00000 302 7.6481 0.00000 303 7.6536 0.00000 304 7.7929 0.00000 305 7.8264 0.00000 306 7.8350 0.00000 307 7.8841 0.00000 308 7.9133 0.00000 309 7.9169 0.00000 310 7.9532 0.00000 311 8.0271 0.00000 312 8.0309 0.00000 313 8.0610 0.00000 314 8.1085 0.00000 315 8.1213 0.00000 316 8.1629 0.00000 317 8.1981 0.00000 318 8.2036 0.00000 319 8.2544 0.00000 320 8.2547 0.00000 321 8.3694 0.00000 322 8.3717 0.00000 323 8.4036 0.00000 324 8.4162 0.00000 325 8.4651 0.00000 326 8.4655 0.00000 327 8.5086 0.00000 328 8.5222 0.00000 329 8.5447 0.00000 330 8.5745 0.00000 331 8.6330 0.00000 332 8.6352 0.00000 333 8.6768 0.00000 334 8.7050 0.00000 335 8.7605 0.00000 336 8.7908 0.00000 337 8.8107 0.00000 338 8.8143 0.00000 339 8.8460 0.00000 340 8.9277 0.00000 341 8.9419 0.00000 342 8.9901 0.00000 343 9.0409 0.00000 344 9.0442 0.00000 345 9.0880 0.00000 346 9.1000 0.00000 347 9.1487 0.00000 348 9.1565 0.00000 349 9.1661 0.00000 350 9.1844 0.00000 351 9.1967 0.00000 352 9.2769 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9983 2.00000 2 -27.9983 2.00000 3 -27.6435 2.00000 4 -27.6434 2.00000 5 -27.5508 2.00000 6 -27.5508 2.00000 7 -27.5445 2.00000 8 -27.5444 2.00000 9 -23.4726 2.00000 10 -23.4663 2.00000 11 -23.4070 2.00000 12 -23.4003 2.00000 13 -23.1185 2.00000 14 -23.1109 2.00000 15 -23.0568 2.00000 16 -23.0542 2.00000 17 -20.0231 2.00000 18 -19.9930 2.00000 19 -19.9389 2.00000 20 -19.9002 2.00000 21 -19.7742 2.00000 22 -19.7695 2.00000 23 -19.7346 2.00000 24 -19.7307 2.00000 25 -19.6729 2.00000 26 -19.6622 2.00000 27 -19.6305 2.00000 28 -19.6295 2.00000 29 -19.5576 2.00000 30 -19.5523 2.00000 31 -19.5518 2.00000 32 -19.5378 2.00000 33 -19.5239 2.00000 34 -19.4950 2.00000 35 -19.4890 2.00000 36 -19.4722 2.00000 37 -19.2993 2.00000 38 -19.2849 2.00000 39 -19.2437 2.00000 40 -19.2239 2.00000 41 -19.2238 2.00000 42 -19.2156 2.00000 43 -19.1935 2.00000 44 -19.1818 2.00000 45 -19.1791 2.00000 46 -19.1689 2.00000 47 -19.1199 2.00000 48 -19.1028 2.00000 49 -19.0891 2.00000 50 -19.0722 2.00000 51 -18.9593 2.00000 52 -18.9248 2.00000 53 -18.9214 2.00000 54 -18.9151 2.00000 55 -18.8749 2.00000 56 -18.8580 2.00000 57 -18.8568 2.00000 58 -18.8545 2.00000 59 -18.8201 2.00000 60 -18.8003 2.00000 61 -18.7651 2.00000 62 -18.7416 2.00000 63 -13.4392 2.00000 64 -13.4380 2.00000 65 -12.8771 2.00000 66 -12.8728 2.00000 67 -12.8003 2.00000 68 -12.7977 2.00000 69 -12.7333 2.00000 70 -12.7289 2.00000 71 -11.5120 2.00000 72 -11.5117 2.00000 73 -11.5051 2.00000 74 -11.5016 2.00000 75 -11.4750 2.00000 76 -11.4748 2.00000 77 -11.1828 2.00000 78 -11.1780 2.00000 79 -11.1582 2.00000 80 -11.1535 2.00000 81 -11.1525 2.00000 82 -11.1468 2.00000 83 -11.1313 2.00000 84 -11.1254 2.00000 85 -11.0995 2.00000 86 -11.0973 2.00000 87 -11.0717 2.00000 88 -11.0662 2.00000 89 -11.0472 2.00000 90 -11.0437 2.00000 91 -11.0433 2.00000 92 -11.0410 2.00000 93 -11.0320 2.00000 94 -11.0292 2.00000 95 -9.4580 2.00000 96 -9.2642 2.00000 97 -9.2430 2.00000 98 -9.0726 2.00000 99 -9.0717 2.00000 100 -8.8962 2.00000 101 -8.8897 2.00000 102 -8.7130 2.00000 103 -8.0474 2.00000 104 -7.9754 2.00000 105 -7.9079 2.00000 106 -7.7298 2.00000 107 -7.6937 2.00000 108 -7.6691 2.00000 109 -7.6437 2.00000 110 -7.6122 2.00000 111 -7.6061 2.00000 112 -7.5078 2.00000 113 -7.5017 2.00000 114 -7.4459 2.00000 115 -7.4398 2.00000 116 -7.4020 2.00000 117 -7.3813 2.00000 118 -7.3235 2.00000 119 -7.2947 2.00000 120 -7.2945 2.00000 121 -7.2729 2.00000 122 -7.1831 2.00000 123 -7.1800 2.00000 124 -7.1037 2.00000 125 -7.0328 2.00000 126 -6.9130 2.00000 127 -6.9010 2.00000 128 -6.8874 2.00000 129 -6.7897 2.00000 130 -6.7559 2.00000 131 -6.6726 2.00000 132 -6.6366 2.00000 133 -6.6323 2.00000 134 -6.6247 2.00000 135 -6.5298 2.00000 136 -6.5058 2.00000 137 -6.3691 2.00000 138 -6.3084 2.00000 139 -6.3048 2.00000 140 -6.2890 2.00000 141 -6.2637 2.00000 142 -6.1793 2.00000 143 -6.1310 2.00000 144 -6.1306 2.00000 145 -5.9563 2.00000 146 -5.9101 2.00000 147 -5.7318 2.00000 148 -5.7235 2.00000 149 -5.3492 2.00000 150 -5.2408 2.00000 151 -5.2043 2.00000 152 -5.1539 2.00000 153 -4.9580 2.00000 154 -4.9261 2.00000 155 -4.8254 2.00000 156 -4.8167 2.00000 157 -4.7829 2.00000 158 -4.6673 2.00000 159 -4.6377 2.00000 160 -4.5983 2.00000 161 -4.5877 2.00000 162 -4.5774 2.00000 163 -4.4744 2.00000 164 -4.4056 2.00000 165 -4.3036 2.00000 166 -4.2877 2.00000 167 -4.2296 2.00000 168 -4.2002 2.00000 169 -3.8139 2.00000 170 -3.8127 2.00000 171 -3.7811 2.00000 172 -3.6477 2.00000 173 -3.6225 2.00000 174 -3.5818 2.00000 175 -3.4895 2.00000 176 -3.4440 2.00000 177 -3.3889 2.00000 178 -3.3753 2.00000 179 -3.3486 2.00000 180 -3.3337 2.00000 181 -3.3109 2.00000 182 -3.2781 2.00000 183 -3.2404 2.00000 184 -3.2130 2.00000 185 -3.1822 2.00000 186 -3.1683 2.00000 187 -3.1613 2.00000 188 -3.1192 2.00000 189 -3.1192 2.00000 190 -3.1023 2.00000 191 -3.0898 2.00000 192 -3.0582 2.00000 193 -3.0358 2.00000 194 -2.9885 2.00000 195 -2.9545 2.00000 196 -2.9423 2.00000 197 -2.8736 2.00000 198 -2.8342 2.00000 199 -2.7962 2.00000 200 -2.7687 2.00000 201 -2.7377 2.00000 202 -2.7271 2.00000 203 -2.6373 2.00000 204 -2.6277 2.00000 205 -2.6127 2.00000 206 -2.5684 2.00000 207 -2.5326 2.00000 208 -2.5188 2.00000 209 -2.4287 2.00000 210 -2.3465 2.00000 211 -2.3201 2.00000 212 -2.3074 2.00000 213 -2.2726 2.00000 214 -2.2447 2.00000 215 -2.1997 2.00000 216 -2.1695 2.00000 217 -2.1609 2.00000 218 -2.0639 2.00000 219 -2.0049 2.00000 220 -1.9963 2.00000 221 -1.9684 2.00000 222 -1.9629 2.00000 223 -1.8769 2.00000 224 -1.7939 2.00000 225 -1.7690 2.00000 226 -1.7668 2.00000 227 -1.7602 2.00000 228 -1.7451 2.00000 229 -1.5656 2.00000 230 -1.5504 2.00000 231 -1.5453 2.00000 232 -1.5369 2.00000 233 -1.4805 2.00000 234 -1.4768 2.00000 235 -1.4284 2.00000 236 -1.3984 2.00000 237 -1.3486 2.00000 238 -1.3076 2.00000 239 -1.2663 2.00000 240 -1.2632 2.00000 241 -1.2266 2.00000 242 -1.2176 2.00000 243 -1.1879 2.00000 244 -1.1876 2.00000 245 -1.1579 2.00000 246 -1.1382 2.00000 247 -1.0819 2.00000 248 -1.0738 2.00000 249 -1.0487 2.00000 250 -1.0190 2.00000 251 -1.0076 2.00000 252 -0.9972 2.00000 253 -0.9590 2.00000 254 -0.9505 2.00000 255 -0.9318 2.00000 256 -0.9227 2.00000 257 -0.9214 2.00000 258 -0.9177 2.00000 259 -0.8948 2.00000 260 -0.8708 2.00000 261 -0.8677 2.00000 262 -0.8667 2.00000 263 -0.8596 2.00000 264 -0.8248 2.00000 265 -0.8215 2.00000 266 -0.7842 2.00000 267 -0.7648 2.00000 268 -0.7372 2.00000 269 -0.7327 2.00000 270 -0.7214 2.00000 271 -0.7139 2.00000 272 -0.6832 2.00000 273 -0.6526 2.00000 274 -0.6515 2.00000 275 -0.6137 2.00000 276 -0.5936 2.00000 277 -0.5560 2.00000 278 -0.4864 2.00000 279 -0.3596 2.00000 280 -0.3580 2.00000 281 5.4709 0.00000 282 5.7233 0.00000 283 5.9488 0.00000 284 5.9910 0.00000 285 6.0522 0.00000 286 6.2260 0.00000 287 6.3520 0.00000 288 6.7189 0.00000 289 7.0000 0.00000 290 7.0136 0.00000 291 7.1536 0.00000 292 7.2177 0.00000 293 7.2324 0.00000 294 7.2831 0.00000 295 7.3346 0.00000 296 7.3834 0.00000 297 7.3936 0.00000 298 7.3964 0.00000 299 7.4568 0.00000 300 7.5772 0.00000 301 7.6196 0.00000 302 7.6617 0.00000 303 7.7607 0.00000 304 7.7666 0.00000 305 7.7842 0.00000 306 7.8501 0.00000 307 7.8887 0.00000 308 7.8954 0.00000 309 7.9078 0.00000 310 7.9797 0.00000 311 8.0047 0.00000 312 8.0518 0.00000 313 8.0753 0.00000 314 8.1189 0.00000 315 8.1378 0.00000 316 8.1506 0.00000 317 8.1511 0.00000 318 8.2255 0.00000 319 8.2287 0.00000 320 8.2624 0.00000 321 8.2962 0.00000 322 8.3367 0.00000 323 8.3673 0.00000 324 8.3774 0.00000 325 8.4193 0.00000 326 8.4349 0.00000 327 8.4617 0.00000 328 8.5487 0.00000 329 8.5651 0.00000 330 8.6092 0.00000 331 8.6195 0.00000 332 8.6714 0.00000 333 8.7113 0.00000 334 8.7622 0.00000 335 8.7628 0.00000 336 8.7858 0.00000 337 8.7963 0.00000 338 8.8644 0.00000 339 8.8715 0.00000 340 8.8901 0.00000 341 8.9106 0.00000 342 8.9152 0.00000 343 8.9424 0.00000 344 9.0465 0.00000 345 9.0480 0.00000 346 9.1012 0.00000 347 9.1783 0.00000 348 9.2120 0.00000 349 9.2162 0.00000 350 9.2279 0.00000 351 9.2558 0.00000 352 9.2698 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.149 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.149 -2.159 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.729 0.000 -0.000 -16.483 0.000 -0.000 -0.001 -0.001 0.000 -16.732 0.001 0.000 -16.486 0.001 -0.001 -0.001 -0.000 0.001 -16.730 -0.000 0.001 -16.485 0.000 0.000 -16.483 0.000 -0.000 -16.234 0.000 -0.000 -0.001 -0.001 0.000 -16.486 0.001 0.000 -16.236 0.001 -0.001 -0.001 -0.000 0.001 -16.485 -0.000 0.001 -16.235 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.084 0.016 0.000 -0.073 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.387 0.000 0.000 -1.359 0.000 0.000 0.036 0.008 0.000 0.000 0.000 -0.018 0.084 0.000 3.228 0.001 0.000 -1.235 0.008 0.000 0.000 0.033 -0.014 -0.005 -0.025 0.016 0.000 0.001 3.327 0.000 0.008 -1.317 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.359 0.000 0.000 1.343 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.073 0.000 -1.235 0.008 0.000 1.251 -0.017 0.000 0.000 -0.027 0.014 0.005 0.026 -0.002 0.000 0.008 -1.317 0.000 -0.017 1.317 0.000 0.000 0.014 0.008 0.011 0.000 0.000 0.036 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2996278 Edisp (eV): -12.70511 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.18317 1160.18317 1160.18317 Ewald -5418.78987 -8321.04835 -7302.43961 -0.00000 0.00000 406.90703 Hartree 5831.72296 3878.62740 4329.12977 0.00001 0.00003 269.71304 E(xc) -2509.70174 -2514.23110 -2510.97354 0.00014 0.00002 1.25083 Local -8701.99877 -4055.57742 -5322.06658 0.00177 -0.00003 -652.29652 n-local -688.17425 -696.77424 -688.59519 -0.01459 -0.00009 -1.75109 augment 157.24841 170.35857 156.23783 -0.00180 -0.00001 -0.73631 Kinetic 10183.14944 10393.15224 10191.84739 0.06245 0.00107 -23.29773 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82494 -14.88572 -13.57911 -0.00000 0.00000 0.32156 ------------------------------------------------------------------------------------- Total -0.18558 -0.19544 -0.25589 0.00000 0.00000 0.11081 in kB -0.19978 -0.21039 -0.27546 0.00000 0.00000 0.11928 external pressure = -0.23 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.33 direct lattice vectors reciprocal lattice vectors 19.740187807 0.000000000 -0.105755719 0.050682928 -0.062516550 0.004638256 9.870093903 7.997882133 -0.052877859 0.000000000 0.125033100 0.000000000 -0.863134216 0.000000000 9.431598112 0.000568303 0.000000000 0.106078579 length of vectors 19.740471091 12.703844629 9.471010697 0.080613843 0.125033100 0.106080101 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.143E-04 0.499E+02 0.127E+03 0.237E-11 -.504E+02 0.585E+00 -.271E-19 0.496E+00 -.637E-03 0.470E-07 0.334E-02 0.128E+03 -.143E-04 -.499E+02 -.127E+03 -.134E-10 0.504E+02 -.585E+00 0.271E-19 -.496E+00 0.637E-03 -.470E-07 -.334E-02 -.134E+03 -.237E-05 0.580E+02 0.133E+03 0.724E-11 -.582E+02 0.680E+00 0.000E+00 0.200E+00 0.336E-03 0.185E-06 -.487E-02 0.134E+03 0.237E-05 -.580E+02 -.133E+03 -.579E-12 0.582E+02 -.680E+00 0.000E+00 -.200E+00 -.336E-03 -.185E-06 0.487E-02 -.355E+02 -.766E+02 -.648E+02 0.349E+02 0.760E+02 0.653E+02 0.489E+00 0.580E+00 -.458E+00 -.201E-02 0.155E-02 -.141E-02 0.355E+02 -.766E+02 0.648E+02 -.349E+02 0.760E+02 -.653E+02 -.489E+00 0.580E+00 0.458E+00 0.201E-02 0.156E-02 0.141E-02 0.355E+02 0.766E+02 0.648E+02 -.349E+02 -.760E+02 -.653E+02 -.489E+00 -.580E+00 0.458E+00 0.201E-02 -.155E-02 0.141E-02 -.355E+02 0.766E+02 -.648E+02 0.349E+02 -.760E+02 0.653E+02 0.489E+00 -.580E+00 -.458E+00 -.201E-02 -.156E-02 -.141E-02 -.776E-12 0.302E-13 -.210E-11 -.176E-12 -.319E-12 -.116E-11 0.164E-27 0.000E+00 0.101E-27 0.554E-12 0.165E-11 0.226E-11 0.432E-13 0.155E-12 0.328E-13 0.351E-12 -.180E-11 0.202E-12 0.120E-27 0.000E+00 0.505E-28 -.265E-12 0.821E-12 0.201E-12 -.658E-13 -.403E-13 -.339E-13 0.708E-12 0.331E-11 -.529E-12 0.316E-28 0.000E+00 -.101E-27 0.826E-12 0.320E-13 0.161E-11 -.408E-12 -.449E-12 0.188E-11 -.548E-11 -.477E-11 0.133E-11 -.947E-28 0.000E+00 0.000E+00 -.135E-12 -.198E-11 -.194E-11 -.156E+01 0.152E+01 0.350E+01 0.152E+01 -.137E+01 -.393E+01 0.508E-01 -.121E+00 0.414E+00 -.283E-03 0.819E-04 0.811E-03 0.156E+01 0.152E+01 -.350E+01 -.152E+01 -.137E+01 0.393E+01 -.508E-01 -.121E+00 -.414E+00 0.283E-03 0.820E-04 -.811E-03 0.156E+01 -.152E+01 -.350E+01 -.152E+01 0.137E+01 0.393E+01 -.508E-01 0.121E+00 -.414E+00 0.283E-03 -.819E-04 -.811E-03 -.156E+01 -.152E+01 0.350E+01 0.152E+01 0.137E+01 -.393E+01 0.508E-01 0.121E+00 0.414E+00 -.283E-03 -.820E-04 0.811E-03 -.565E+02 -.144E+00 -.309E+01 0.554E+02 -.159E+01 0.389E+01 0.105E+01 0.176E+01 -.808E+00 -.609E-02 -.260E-03 0.276E-04 0.565E+02 -.144E+00 0.309E+01 -.554E+02 -.159E+01 -.389E+01 -.105E+01 0.176E+01 0.808E+00 0.609E-02 -.260E-03 -.276E-04 0.565E+02 0.144E+00 0.309E+01 -.554E+02 0.159E+01 -.389E+01 -.105E+01 -.176E+01 0.808E+00 0.609E-02 0.260E-03 -.276E-04 -.565E+02 0.144E+00 -.309E+01 0.554E+02 0.159E+01 0.389E+01 0.105E+01 -.176E+01 -.808E+00 -.609E-02 0.260E-03 0.276E-04 0.475E+02 0.225E+01 0.104E+02 -.499E+02 -.110E+01 -.102E+02 0.243E+01 -.113E+01 -.189E+00 0.174E-02 0.135E-03 0.281E-03 -.475E+02 0.225E+01 -.104E+02 0.499E+02 -.110E+01 0.102E+02 -.243E+01 -.113E+01 0.189E+00 -.174E-02 0.135E-03 -.281E-03 -.475E+02 -.225E+01 -.104E+02 0.499E+02 0.110E+01 0.102E+02 -.243E+01 0.113E+01 0.189E+00 -.174E-02 -.135E-03 -.281E-03 0.475E+02 -.225E+01 0.104E+02 -.499E+02 0.110E+01 -.102E+02 0.243E+01 0.113E+01 -.189E+00 0.174E-02 -.135E-03 0.281E-03 0.135E+02 -.676E-05 -.542E+02 -.140E+02 0.177E-11 0.545E+02 0.406E+00 0.542E-19 -.220E+00 0.412E-02 0.470E-06 -.101E-02 -.135E+02 0.676E-05 0.542E+02 0.140E+02 -.203E-11 -.545E+02 -.406E+00 -.542E-19 0.220E+00 -.412E-02 -.470E-06 0.101E-02 0.315E+02 -.156E-05 0.742E+02 -.321E+02 -.519E-12 -.747E+02 0.602E+00 0.000E+00 0.575E+00 -.115E-02 0.125E-06 -.572E-02 -.315E+02 0.156E-05 -.742E+02 0.321E+02 -.143E-11 0.747E+02 -.602E+00 0.000E+00 -.575E+00 0.115E-02 -.125E-06 0.572E-02 0.195E+02 -.788E+02 0.293E+02 -.198E+02 0.789E+02 -.297E+02 0.281E+00 -.137E+00 0.332E+00 -.203E-03 0.231E-02 0.345E-02 -.195E+02 -.788E+02 -.293E+02 0.198E+02 0.789E+02 0.297E+02 -.281E+00 -.137E+00 -.332E+00 0.203E-03 0.231E-02 -.345E-02 -.195E+02 0.788E+02 -.293E+02 0.198E+02 -.789E+02 0.297E+02 -.281E+00 0.137E+00 -.332E+00 0.203E-03 -.231E-02 -.345E-02 0.195E+02 0.788E+02 0.293E+02 -.198E+02 -.789E+02 -.297E+02 0.281E+00 0.137E+00 0.332E+00 -.203E-03 -.231E-02 0.345E-02 0.260E+02 -.217E+03 0.966E+02 -.360E+02 0.252E+03 -.116E+03 0.101E+02 -.356E+02 0.196E+02 -.292E-02 0.270E-02 -.240E-02 -.260E+02 -.217E+03 -.966E+02 0.360E+02 0.252E+03 0.116E+03 -.101E+02 -.356E+02 -.196E+02 0.292E-02 0.270E-02 0.240E-02 -.260E+02 0.217E+03 -.966E+02 0.360E+02 -.252E+03 0.116E+03 -.101E+02 0.356E+02 -.196E+02 0.292E-02 -.270E-02 0.240E-02 0.260E+02 0.217E+03 0.966E+02 -.360E+02 -.252E+03 -.116E+03 0.101E+02 0.356E+02 0.196E+02 -.292E-02 -.270E-02 -.240E-02 0.596E+01 0.225E+03 0.113E+03 -.147E+02 -.261E+03 -.135E+03 0.883E+01 0.360E+02 0.219E+02 -.356E-02 0.473E-02 0.420E-02 -.596E+01 0.225E+03 -.113E+03 0.147E+02 -.261E+03 0.135E+03 -.883E+01 0.360E+02 -.219E+02 0.356E-02 0.473E-02 -.420E-02 -.596E+01 -.225E+03 -.113E+03 0.147E+02 0.261E+03 0.135E+03 -.883E+01 -.360E+02 -.219E+02 0.356E-02 -.473E-02 -.420E-02 0.596E+01 -.225E+03 0.113E+03 -.147E+02 0.261E+03 -.135E+03 0.883E+01 -.360E+02 0.219E+02 -.356E-02 -.473E-02 0.420E-02 0.345E+02 0.402E+01 -.235E+03 -.489E+02 -.483E+01 0.277E+03 0.145E+02 0.780E+00 -.415E+02 -.702E-02 0.952E-03 -.875E-02 -.345E+02 0.402E+01 0.235E+03 0.489E+02 -.483E+01 -.277E+03 -.145E+02 0.780E+00 0.415E+02 0.702E-02 0.952E-03 0.875E-02 -.345E+02 -.402E+01 0.235E+03 0.489E+02 0.483E+01 -.277E+03 -.145E+02 -.780E+00 0.415E+02 0.702E-02 -.952E-03 0.875E-02 0.345E+02 -.402E+01 -.235E+03 -.489E+02 0.483E+01 0.277E+03 0.145E+02 -.780E+00 -.415E+02 -.702E-02 -.952E-03 -.875E-02 -.129E+02 -.201E+03 0.106E+03 0.456E+01 0.235E+03 -.123E+03 0.843E+01 -.340E+02 0.175E+02 -.755E-02 -.185E-02 0.393E-02 0.129E+02 -.201E+03 -.106E+03 -.456E+01 0.235E+03 0.123E+03 -.843E+01 -.340E+02 -.175E+02 0.755E-02 -.185E-02 -.393E-02 0.129E+02 0.201E+03 -.106E+03 -.456E+01 -.235E+03 0.123E+03 -.843E+01 0.340E+02 -.175E+02 0.755E-02 0.185E-02 -.393E-02 -.129E+02 0.201E+03 0.106E+03 0.456E+01 -.235E+03 -.123E+03 0.843E+01 0.340E+02 0.175E+02 -.755E-02 0.185E-02 0.393E-02 0.152E+02 0.195E+03 0.108E+03 -.260E+02 -.228E+03 -.125E+03 0.109E+02 0.326E+02 0.176E+02 0.504E-04 0.354E-02 -.750E-02 -.152E+02 0.195E+03 -.108E+03 0.260E+02 -.228E+03 0.125E+03 -.109E+02 0.326E+02 -.176E+02 -.503E-04 0.354E-02 0.750E-02 -.152E+02 -.195E+03 -.108E+03 0.260E+02 0.228E+03 0.125E+03 -.109E+02 -.326E+02 -.176E+02 -.504E-04 -.354E-02 0.750E-02 0.152E+02 -.195E+03 0.108E+03 -.260E+02 0.228E+03 -.125E+03 0.109E+02 -.326E+02 0.176E+02 0.503E-04 -.354E-02 -.750E-02 0.290E+02 -.249E+01 -.219E+03 -.414E+02 0.345E+01 0.257E+03 0.124E+02 -.953E+00 -.388E+02 -.272E-02 -.323E-02 -.368E-02 -.290E+02 -.249E+01 0.219E+03 0.414E+02 0.345E+01 -.257E+03 -.124E+02 -.953E+00 0.388E+02 0.272E-02 -.323E-02 0.368E-02 -.290E+02 0.249E+01 0.219E+03 0.414E+02 -.345E+01 -.257E+03 -.124E+02 0.953E+00 0.388E+02 0.272E-02 0.323E-02 0.368E-02 0.290E+02 0.249E+01 -.219E+03 -.414E+02 -.345E+01 0.257E+03 0.124E+02 0.953E+00 -.388E+02 -.272E-02 0.323E-02 -.368E-02 -.246E+03 -.485E+02 -.108E+02 0.287E+03 0.550E+02 0.146E+02 -.405E+02 -.645E+01 -.386E+01 0.357E-02 0.195E-03 0.803E-03 0.246E+03 -.485E+02 0.108E+02 -.287E+03 0.550E+02 -.146E+02 0.405E+02 -.645E+01 0.386E+01 -.357E-02 0.196E-03 -.803E-03 0.246E+03 0.485E+02 0.108E+02 -.287E+03 -.550E+02 -.146E+02 0.405E+02 0.645E+01 0.386E+01 -.357E-02 -.195E-03 -.803E-03 -.246E+03 0.485E+02 -.108E+02 0.287E+03 -.550E+02 0.146E+02 -.405E+02 0.645E+01 -.386E+01 0.357E-02 -.196E-03 0.803E-03 -.272E+03 0.179E+02 -.100E+01 0.319E+03 -.192E+02 0.177E+01 -.471E+02 0.136E+01 -.791E+00 -.558E-02 -.121E-02 -.271E-03 0.272E+03 0.179E+02 0.100E+01 -.319E+03 -.192E+02 -.177E+01 0.471E+02 0.136E+01 0.791E+00 0.558E-02 -.121E-02 0.271E-03 0.272E+03 -.179E+02 0.100E+01 -.319E+03 0.192E+02 -.177E+01 0.471E+02 -.136E+01 0.791E+00 0.558E-02 0.121E-02 0.271E-03 -.272E+03 -.179E+02 -.100E+01 0.319E+03 0.192E+02 0.177E+01 -.471E+02 -.136E+01 -.791E+00 -.558E-02 0.121E-02 -.271E-03 -.673E+01 -.557E-05 -.116E+03 -.739E+01 -.184E-11 0.830E+02 0.141E+02 0.000E+00 0.327E+02 0.812E-02 -.421E-06 0.387E-03 0.673E+01 0.557E-05 0.116E+03 0.739E+01 -.311E-11 -.830E+02 -.141E+02 0.000E+00 -.327E+02 -.812E-02 0.421E-06 -.387E-03 0.349E+00 0.334E-05 -.107E+03 -.464E+01 0.870E-11 0.738E+02 0.428E+01 -.271E-19 0.330E+02 0.463E-02 -.202E-06 -.121E-02 -.349E+00 -.334E-05 0.107E+03 0.464E+01 -.116E-10 -.738E+02 -.428E+01 0.271E-19 -.330E+02 -.463E-02 0.202E-06 0.121E-02 0.224E+02 0.523E+02 -.248E+00 -.277E+02 -.200E+02 -.924E+01 0.533E+01 -.324E+02 0.953E+01 -.387E-02 -.715E-03 -.973E-03 -.224E+02 0.523E+02 0.248E+00 0.277E+02 -.200E+02 0.924E+01 -.533E+01 -.324E+02 -.953E+01 0.387E-02 -.715E-03 0.973E-03 -.224E+02 -.523E+02 0.248E+00 0.277E+02 0.200E+02 0.924E+01 -.533E+01 0.324E+02 -.953E+01 0.387E-02 0.715E-03 0.973E-03 0.224E+02 -.523E+02 -.248E+00 -.277E+02 0.200E+02 -.924E+01 0.533E+01 0.324E+02 0.953E+01 -.387E-02 0.715E-03 -.973E-03 0.186E+02 -.106E+03 0.147E+03 -.544E+02 0.100E+03 -.165E+03 0.358E+02 0.637E+01 0.176E+02 0.505E-03 -.325E-02 0.300E-02 -.186E+02 -.106E+03 -.147E+03 0.544E+02 0.100E+03 0.165E+03 -.358E+02 0.637E+01 -.176E+02 -.505E-03 -.325E-02 -.300E-02 -.186E+02 0.106E+03 -.147E+03 0.544E+02 -.100E+03 0.165E+03 -.358E+02 -.637E+01 -.176E+02 -.505E-03 0.325E-02 -.300E-02 0.186E+02 0.106E+03 0.147E+03 -.544E+02 -.100E+03 -.165E+03 0.358E+02 -.637E+01 0.176E+02 0.505E-03 0.325E-02 0.300E-02 0.236E+02 0.114E+03 0.841E+02 -.610E+02 -.103E+03 -.826E+02 0.373E+02 -.111E+02 -.161E+01 -.252E-02 -.534E-02 0.956E-02 -.236E+02 0.114E+03 -.841E+02 0.610E+02 -.103E+03 0.826E+02 -.373E+02 -.111E+02 0.161E+01 0.252E-02 -.534E-02 -.956E-02 -.236E+02 -.114E+03 -.841E+02 0.610E+02 0.103E+03 0.826E+02 -.373E+02 0.111E+02 0.161E+01 0.252E-02 0.534E-02 -.956E-02 0.236E+02 -.114E+03 0.841E+02 -.610E+02 0.103E+03 -.826E+02 0.373E+02 0.111E+02 -.161E+01 -.252E-02 0.534E-02 0.956E-02 -.186E+02 0.345E+02 -.284E+02 0.397E+02 -.126E+02 0.412E+02 -.211E+02 -.220E+02 -.128E+02 -.245E-02 -.177E-02 -.476E-03 0.186E+02 0.345E+02 0.284E+02 -.397E+02 -.126E+02 -.412E+02 0.211E+02 -.220E+02 0.128E+02 0.244E-02 -.177E-02 0.476E-03 0.186E+02 -.345E+02 0.284E+02 -.397E+02 0.126E+02 -.412E+02 0.211E+02 0.220E+02 0.128E+02 0.245E-02 0.177E-02 0.476E-03 -.186E+02 -.345E+02 -.284E+02 0.397E+02 0.126E+02 0.412E+02 -.211E+02 0.220E+02 -.128E+02 -.244E-02 0.177E-02 -.476E-03 0.330E+02 0.109E-04 -.496E+02 -.611E+02 0.195E-11 0.267E+02 0.281E+02 0.000E+00 0.228E+02 -.201E-02 0.153E-07 0.991E-02 -.330E+02 -.109E-04 0.496E+02 0.611E+02 -.202E-11 -.267E+02 -.281E+02 0.000E+00 -.228E+02 0.201E-02 -.153E-07 -.991E-02 -.723E+02 0.134E-05 -.361E+02 0.801E+02 -.586E-12 0.376E+02 -.785E+01 0.847E-21 -.144E+01 -.173E-03 -.788E-07 0.253E-03 0.723E+02 -.134E-05 0.361E+02 -.801E+02 0.216E-12 -.376E+02 0.785E+01 -.847E-21 0.144E+01 0.173E-03 0.788E-07 -.253E-03 0.317E+02 -.126E-05 -.915E+02 -.356E+02 -.150E-13 0.989E+02 0.399E+01 -.169E-20 -.743E+01 0.110E-03 0.547E-07 0.774E-03 -.317E+02 0.126E-05 0.915E+02 0.356E+02 -.540E-12 -.989E+02 -.399E+01 0.169E-20 0.743E+01 -.110E-03 -.547E-07 -.774E-03 -.532E+02 0.286E-05 -.382E+02 0.599E+02 0.115E-11 0.411E+02 -.676E+01 0.000E+00 -.281E+01 -.351E-03 -.105E-07 -.235E-03 0.532E+02 -.286E-05 0.382E+02 -.599E+02 -.148E-11 -.411E+02 0.676E+01 0.000E+00 0.281E+01 0.351E-03 0.105E-07 0.235E-03 0.480E+02 0.956E-06 -.889E+02 -.531E+02 0.161E-11 0.956E+02 0.516E+01 -.847E-21 -.666E+01 0.386E-03 -.588E-09 -.350E-03 -.480E+02 -.956E-06 0.889E+02 0.531E+02 -.211E-11 -.956E+02 -.516E+01 0.847E-21 0.666E+01 -.386E-03 0.589E-09 0.350E-03 -.362E+02 0.275E+02 -.479E+02 0.405E+02 -.295E+02 0.530E+02 -.438E+01 0.196E+01 -.510E+01 -.103E-03 -.202E-03 -.187E-03 0.362E+02 0.275E+02 0.479E+02 -.405E+02 -.295E+02 -.530E+02 0.438E+01 0.196E+01 0.510E+01 0.103E-03 -.202E-03 0.187E-03 0.362E+02 -.275E+02 0.479E+02 -.405E+02 0.295E+02 -.530E+02 0.438E+01 -.196E+01 0.510E+01 0.103E-03 0.202E-03 0.187E-03 -.362E+02 -.275E+02 -.479E+02 0.405E+02 0.295E+02 0.530E+02 -.438E+01 -.196E+01 -.510E+01 -.103E-03 0.202E-03 -.187E-03 0.399E+02 0.656E+02 0.202E+02 -.440E+02 -.718E+02 -.222E+02 0.412E+01 0.613E+01 0.194E+01 -.205E-03 0.481E-04 -.231E-03 -.399E+02 0.656E+02 -.202E+02 0.440E+02 -.718E+02 0.222E+02 -.412E+01 0.613E+01 -.194E+01 0.205E-03 0.482E-04 0.231E-03 -.399E+02 -.656E+02 -.202E+02 0.440E+02 0.718E+02 0.222E+02 -.412E+01 -.613E+01 -.194E+01 0.205E-03 -.481E-04 0.231E-03 0.399E+02 -.656E+02 0.202E+02 -.440E+02 0.718E+02 -.222E+02 0.412E+01 -.613E+01 0.194E+01 -.205E-03 -.482E-04 -.231E-03 -.621E+02 -.178E+02 0.466E+02 0.691E+02 0.174E+02 -.503E+02 -.692E+01 0.446E+00 0.370E+01 -.149E-03 -.207E-03 0.178E-03 0.621E+02 -.178E+02 -.466E+02 -.691E+02 0.174E+02 0.503E+02 0.692E+01 0.446E+00 -.370E+01 0.149E-03 -.207E-03 -.178E-03 0.621E+02 0.178E+02 -.466E+02 -.691E+02 -.174E+02 0.503E+02 0.692E+01 -.446E+00 -.370E+01 0.149E-03 0.207E-03 -.178E-03 -.621E+02 0.178E+02 0.466E+02 0.691E+02 -.174E+02 -.503E+02 -.692E+01 -.446E+00 0.370E+01 -.149E-03 0.207E-03 0.178E-03 -.209E+02 -.458E+02 -.241E+02 0.223E+02 0.493E+02 0.309E+02 -.146E+01 -.358E+01 -.682E+01 -.646E-04 -.212E-03 0.683E-03 0.209E+02 -.458E+02 0.241E+02 -.223E+02 0.493E+02 -.309E+02 0.146E+01 -.358E+01 0.682E+01 0.646E-04 -.212E-03 -.683E-03 0.209E+02 0.458E+02 0.241E+02 -.223E+02 -.493E+02 -.309E+02 0.146E+01 0.358E+01 0.682E+01 0.646E-04 0.212E-03 -.683E-03 -.209E+02 0.458E+02 -.241E+02 0.223E+02 -.493E+02 0.309E+02 -.146E+01 0.358E+01 -.682E+01 -.646E-04 0.212E-03 0.683E-03 -.475E+02 0.226E+02 0.646E+02 0.524E+02 -.220E+02 -.713E+02 -.490E+01 -.605E+00 0.673E+01 0.188E-03 -.263E-03 0.735E-04 0.475E+02 0.226E+02 -.646E+02 -.524E+02 -.220E+02 0.713E+02 0.490E+01 -.605E+00 -.673E+01 -.188E-03 -.263E-03 -.735E-04 0.475E+02 -.226E+02 -.646E+02 -.524E+02 0.220E+02 0.713E+02 0.490E+01 0.605E+00 -.673E+01 -.188E-03 0.263E-03 -.735E-04 -.475E+02 -.226E+02 0.646E+02 0.524E+02 0.220E+02 -.713E+02 -.490E+01 0.605E+00 0.673E+01 0.188E-03 0.263E-03 0.735E-04 -.377E+02 0.560E+02 -.235E+02 0.413E+02 -.607E+02 0.291E+02 -.356E+01 0.466E+01 -.566E+01 -.610E-03 0.240E-03 0.636E-05 0.377E+02 0.560E+02 0.235E+02 -.413E+02 -.607E+02 -.291E+02 0.356E+01 0.466E+01 0.566E+01 0.610E-03 0.240E-03 -.636E-05 0.377E+02 -.560E+02 0.235E+02 -.413E+02 0.607E+02 -.291E+02 0.356E+01 -.466E+01 0.566E+01 0.610E-03 -.240E-03 -.636E-05 -.377E+02 -.560E+02 -.235E+02 0.413E+02 0.607E+02 0.291E+02 -.356E+01 -.466E+01 -.566E+01 -.610E-03 -.240E-03 0.636E-05 -.252E+01 0.799E+02 -.331E+01 0.320E+01 -.876E+02 0.275E+01 -.710E+00 0.764E+01 0.553E+00 -.854E-04 -.340E-03 0.128E-03 0.252E+01 0.799E+02 0.331E+01 -.320E+01 -.876E+02 -.275E+01 0.710E+00 0.764E+01 -.553E+00 0.856E-04 -.340E-03 -.128E-03 0.252E+01 -.799E+02 0.331E+01 -.320E+01 0.876E+02 -.275E+01 0.710E+00 -.764E+01 -.553E+00 0.854E-04 0.340E-03 -.128E-03 -.252E+01 -.799E+02 -.331E+01 0.320E+01 0.876E+02 0.275E+01 -.710E+00 -.764E+01 0.553E+00 -.856E-04 0.340E-03 0.128E-03 0.449E+02 -.104E+02 0.213E+02 -.516E+02 0.121E+02 -.251E+02 0.669E+01 -.176E+01 0.382E+01 -.168E-03 -.109E-03 0.273E-03 -.449E+02 -.104E+02 -.213E+02 0.516E+02 0.121E+02 0.251E+02 -.669E+01 -.176E+01 -.382E+01 0.168E-03 -.109E-03 -.273E-03 -.449E+02 0.104E+02 -.213E+02 0.516E+02 -.121E+02 0.251E+02 -.669E+01 0.176E+01 -.382E+01 0.168E-03 0.109E-03 -.273E-03 0.449E+02 0.104E+02 0.213E+02 -.516E+02 -.121E+02 -.251E+02 0.669E+01 0.176E+01 0.382E+01 -.168E-03 0.109E-03 0.273E-03 -.593E+02 -.207E-05 0.158E+02 0.664E+02 -.285E-12 -.182E+02 -.705E+01 0.000E+00 0.243E+01 0.344E-03 -.369E-07 0.314E-03 0.593E+02 0.207E-05 -.158E+02 -.664E+02 0.202E-12 0.182E+02 0.705E+01 0.000E+00 -.243E+01 -.344E-03 0.369E-07 -.314E-03 0.135E+02 0.225E-07 -.791E+02 -.140E+02 0.103E-11 0.873E+02 0.454E+00 0.000E+00 -.810E+01 -.206E-03 -.592E-07 -.129E-03 -.135E+02 -.225E-07 0.791E+02 0.140E+02 -.120E-12 -.873E+02 -.454E+00 0.000E+00 0.810E+01 0.206E-03 0.592E-07 0.129E-03 ----------------------------------------------------------------------------------------------- -.117E-09 -.264E-09 -.245E-09 -.220E-12 -.100E-13 -.156E-12 0.711E-14 0.644E-14 -.107E-13 0.695E-11 0.479E-10 0.109E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37918 0.00000 3.89629 0.000693 0.000000 -0.004495 5.49787 0.00000 5.42955 -0.000693 0.000000 0.004495 2.97179 0.00000 8.75991 0.001161 0.000000 0.005084 15.90527 0.00000 0.56593 -0.001161 0.000000 -0.005084 22.86690 4.95158 7.81518 0.001217 0.001030 0.003819 15.75034 4.95158 1.40491 -0.001217 0.001030 -0.003819 5.88025 3.04630 1.45779 -0.001217 -0.001030 -0.003819 12.99680 3.04630 7.86806 0.001217 -0.001030 0.003819 9.43853 0.00000 4.66292 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50348 3.99894 4.68936 0.000000 0.000000 0.000000 14.37357 3.99894 4.63648 0.000000 0.000000 0.000000 19.55723 4.00565 2.20751 0.004199 -0.001284 -0.008288 19.06001 4.00565 7.01258 -0.004199 -0.001284 0.008288 9.18991 3.99223 7.06546 -0.004199 0.001284 0.008288 9.68714 3.99223 2.26039 0.004199 0.001284 -0.008288 21.19671 5.28136 4.75867 -0.016653 0.014779 0.010046 17.42053 5.28136 4.46142 0.016653 0.014779 -0.010046 7.55043 2.71652 4.51429 0.016653 -0.014779 -0.010046 11.32662 2.71652 4.81155 -0.016653 -0.014779 0.010046 16.94660 2.72844 9.22528 0.016356 0.011964 0.000825 21.67064 2.72844 -0.00520 -0.016356 0.011964 -0.000825 11.80055 5.26944 0.04768 -0.016356 -0.011964 -0.000825 7.07650 5.26944 9.27816 0.016356 -0.011964 0.000825 3.86533 0.00000 2.54579 -0.003204 0.000000 0.003977 15.01173 0.00000 6.78006 0.003204 0.000000 -0.003977 2.23230 0.00000 5.71334 0.003171 0.000000 0.006521 16.64476 0.00000 3.61250 -0.003171 0.000000 -0.006521 23.24099 6.21481 1.15899 -0.003491 -0.001874 -0.001595 15.37625 6.21481 8.06109 0.003491 -0.001874 0.001595 5.50616 1.78307 8.11397 0.003491 0.001874 0.001595 13.37089 1.78307 1.21187 -0.003491 0.001874 -0.001595 20.33665 3.85346 8.57556 0.002692 -0.000870 -0.000974 18.28059 3.85346 0.64453 -0.002692 -0.000870 0.000974 8.41049 4.14442 0.69741 -0.002692 0.000870 0.000974 10.46656 4.14442 8.62844 0.002692 0.000870 -0.000974 20.78343 4.15608 3.88849 0.014102 0.004474 0.017142 17.83381 4.15608 5.33160 -0.014102 0.004474 -0.017142 7.96372 3.84180 5.38448 -0.014102 -0.004474 -0.017142 10.91333 3.84180 3.94137 0.014102 -0.004474 0.017142 20.61552 5.12218 6.10462 0.014881 -0.006342 -0.019301 18.00173 5.12218 3.11547 -0.014881 -0.006342 0.019301 8.13163 2.87570 3.16835 -0.014881 0.006342 0.019301 10.74542 2.87570 6.15749 0.014881 0.006342 -0.019301 20.75383 6.58066 4.14384 0.020250 -0.018282 0.008114 17.86342 6.58066 5.07625 -0.020250 -0.018282 -0.008114 7.99332 1.41723 5.12913 -0.020250 0.018282 -0.008114 10.88373 1.41723 4.19672 0.020250 0.018282 0.008114 20.29157 1.43790 8.84607 -0.007697 -0.010816 0.003567 18.32567 1.43790 0.37401 0.007697 -0.010816 -0.003567 8.45558 6.55998 0.42689 0.007697 0.010816 -0.003567 10.42148 6.55998 8.89895 -0.007697 0.010816 0.003567 21.13958 2.92112 1.37786 -0.004594 0.001109 0.007445 17.47767 2.92112 7.84222 0.004594 0.001109 -0.007445 7.60757 5.07676 7.89510 0.004594 -0.001109 -0.007445 11.26948 5.07676 1.43074 -0.004594 -0.001109 0.007445 22.68349 5.35191 4.86130 -0.034164 0.005261 -0.007010 15.93375 5.35191 4.35879 0.034164 0.005261 0.007010 6.06366 2.64597 4.41167 0.034164 -0.005261 0.007010 12.81339 2.64597 4.91417 -0.034164 -0.005261 -0.007010 3.40023 2.68188 0.11484 0.029499 0.001377 0.003726 15.47683 2.68188 9.21100 -0.029499 0.001377 -0.003726 25.34692 5.31601 9.15813 -0.029499 -0.001377 -0.003726 13.27032 5.31601 0.06196 0.029499 -0.001377 0.003726 0.70272 0.00000 1.95779 -0.000753 0.000000 0.042676 18.17433 0.00000 7.36805 0.000753 0.000000 -0.042676 9.97340 0.00000 6.61960 -0.009154 0.000000 -0.002089 8.90366 0.00000 2.70624 0.009154 0.000000 0.002089 3.60422 2.74881 6.07893 0.010992 0.005754 0.007338 15.27283 2.74881 3.24691 -0.010992 0.005754 -0.007338 25.14292 5.24907 3.19404 -0.010992 -0.005754 -0.007338 13.47432 5.24907 6.02605 0.010992 -0.005754 0.007338 20.26217 5.82015 1.51437 0.006449 -0.000923 0.011848 18.35507 5.82015 7.70571 -0.006449 -0.000923 -0.011848 8.48498 2.17773 7.75859 -0.006449 0.000923 -0.011848 10.39207 2.17773 1.56725 0.006449 0.000923 0.011848 19.74422 2.25232 6.12932 0.013758 0.007147 -0.015784 18.87302 2.25232 3.09077 -0.013758 0.007147 0.015784 9.00293 5.74556 3.14365 -0.013758 -0.007147 0.015784 9.87413 5.74556 6.18219 0.013758 -0.007147 -0.015784 3.59181 2.98235 3.17167 0.002870 -0.005627 -0.000484 15.28524 2.98235 6.15417 -0.002870 -0.005627 0.000484 25.15533 5.01553 6.10129 -0.002870 0.005627 0.000484 13.46191 5.01553 3.11880 0.002870 0.005627 -0.000484 12.23940 0.00000 7.89315 -0.019491 0.000000 -0.006539 6.63765 0.00000 1.43269 0.019491 0.000000 0.006539 1.66752 0.00000 2.15170 -0.020043 0.000000 0.000760 17.20953 0.00000 7.17414 0.020043 0.000000 -0.000760 0.25321 0.00000 2.82023 0.015493 0.000000 -0.039468 18.62385 0.00000 6.50561 -0.015493 0.000000 0.039468 10.89053 0.00000 7.01721 0.014589 0.000000 -0.000454 7.98652 0.00000 2.30863 -0.014589 0.000000 0.000454 9.38168 0.00000 7.39048 -0.003638 0.000000 -0.001613 9.49537 0.00000 1.93537 0.003638 0.000000 0.001613 4.22998 2.44485 6.80703 -0.002048 0.002990 -0.011281 14.64707 2.44485 2.51882 0.002048 0.002990 0.011281 24.51716 5.55303 2.46594 0.002048 -0.002990 0.011281 14.10008 5.55303 6.75415 -0.002048 -0.002990 -0.011281 3.08307 1.94042 5.83581 -0.008103 -0.007330 0.001071 15.79398 1.94042 3.49003 0.008103 -0.007330 -0.001071 25.66408 6.05746 3.43716 0.008103 0.007330 -0.001071 12.95316 6.05746 5.78293 -0.008103 0.007330 0.001071 21.14354 5.76711 1.07040 -0.001213 0.002689 0.000706 17.47371 5.76711 8.14969 0.001213 0.002689 -0.000706 7.60361 2.23077 8.20257 0.001213 -0.002689 -0.000706 11.27344 2.23077 1.12328 -0.001213 -0.002689 0.000706 20.46796 6.26778 2.37200 -0.004429 -0.002590 -0.008374 18.14928 6.26778 6.84808 0.004429 -0.002590 0.008374 8.27919 1.73010 6.90096 0.004429 0.002590 0.008374 10.59786 1.73010 2.42488 -0.004429 0.002590 -0.008374 20.33727 2.31558 5.35608 -0.008661 0.010019 0.003940 18.27997 2.31558 3.86400 0.008661 0.010019 -0.003940 8.40988 5.68230 3.91688 0.008661 -0.010019 -0.003940 10.46717 5.68230 5.40896 -0.008661 -0.010019 0.003940 20.19529 1.69114 6.79734 0.003971 0.003679 -0.014231 18.42195 1.69114 2.42275 -0.003971 0.003679 0.014231 8.55186 6.30675 2.47563 -0.003971 -0.003679 0.014231 10.32520 6.30675 6.85022 0.003971 -0.003679 -0.014231 3.67544 1.99868 3.09432 -0.003550 0.012343 -0.000207 15.20162 1.99868 6.23152 0.003550 0.012343 0.000207 25.07171 5.99920 6.17864 0.003550 -0.012343 0.000207 13.54553 5.99920 3.04145 -0.003550 -0.012343 -0.000207 22.49297 3.18938 2.58564 -0.001111 -0.003324 -0.002685 16.12427 3.18938 6.63445 0.001111 -0.003324 0.002685 6.25418 4.80850 6.68733 0.001111 0.003324 0.002685 12.62288 4.80850 2.63851 -0.001111 0.003324 -0.002685 13.18724 0.00000 7.59770 0.021856 0.000000 -0.007484 5.68982 0.00000 1.72814 -0.021856 0.000000 0.007484 12.21170 0.00000 8.87454 0.012521 0.000000 -0.002668 6.66536 0.00000 0.45130 -0.012521 0.000000 0.002668 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2196884906 eV energy without entropy= -689.2196884906 energy(sigma->0) = -689.21968849 d Force = 0.2865064E-03[ 0.272E-03, 0.301E-03] d Energy = 0.2892271E-03-0.272E-05 d Force = 0.1185234E+00[ 0.119E+00, 0.119E+00] d Ewald = 0.2047017E+00-0.862E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000289 1 .order -0.000289 -0.000304 -0.000274 (g-gl).g = 0.293E-02 g.g = 0.257E-02 gl.gl = 0.194E-02 g(Force) = 0.251E-02 g(Stress)= 0.616E-04 ortho =-0.105E-03 gamma = 1.50862 trial = 0.12597 opt step = 0.50388 (harmonic = 1.31146) maximal distance =0.00334473 next E = -689.220980 (d E = -0.00158) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1508718E-03 (-0.2316660E-01) number of electron 559.9999944 magnetization augmentation part 35.1069701 magnetization free energy = -0.676514426471E+03 energy without entropy= -0.676514426471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3697862E-03 (-0.5037858E-03) number of electron 559.9999944 magnetization augmentation part 35.1091340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9136 0.9136 free energy = -0.676514796257E+03 energy without entropy= -0.676514796257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2345834E-04 (-0.1675285E-04) number of electron 559.9999944 magnetization augmentation part 35.1092058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3417 1.1232 1.5602 free energy = -0.676514772799E+03 energy without entropy= -0.676514772799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3729874E-05 (-0.7934196E-05) number of electron 559.9999944 magnetization augmentation part 35.1092058 magnetization free energy = -0.676514769069E+03 energy without entropy= -0.676514769069E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2731 2 -35.2731 3 -34.8990 4 -34.8990 5 -34.8112 6 -34.8112 7 -34.8112 8 -34.8112 9 -38.9052 10 -38.9345 11 -38.8395 12 -38.8395 13 -38.8318 14 -38.8318 15 -38.8318 16 -38.8318 17 -95.0286 18 -95.0286 19 -95.0286 20 -95.0286 21 -94.6835 22 -94.6835 23 -94.6835 24 -94.6835 25 -93.7603 26 -93.7603 27 -93.2189 28 -93.2189 29 -93.0938 30 -93.0938 31 -93.0938 32 -93.0938 33 -74.2686 34 -74.2686 35 -74.2686 36 -74.2686 37 -74.5535 38 -74.5535 39 -74.5535 40 -74.5535 41 -74.5020 42 -74.5020 43 -74.5020 44 -74.5020 45 -74.7061 46 -74.7061 47 -74.7061 48 -74.7061 49 -74.3976 50 -74.3976 51 -74.3976 52 -74.3976 53 -74.3556 54 -74.3556 55 -74.3556 56 -74.3556 57 -74.6092 58 -74.6092 59 -74.6092 60 -74.6092 61 -74.0198 62 -74.0198 63 -74.0198 64 -74.0198 65 -75.0181 66 -75.0181 67 -74.6863 68 -74.6863 69 -74.9352 70 -74.9352 71 -74.9352 72 -74.9352 73 -74.6902 74 -74.6902 75 -74.6902 76 -74.6902 77 -75.2642 78 -75.2642 79 -75.2642 80 -75.2642 81 -74.9378 82 -74.9377 83 -74.9378 84 -74.9377 85 -74.9295 86 -74.9295 87 -38.5112 88 -38.5112 89 -38.9314 90 -38.9314 91 -37.8299 92 -37.8299 93 -38.7653 94 -38.7653 95 -38.0625 96 -38.0626 97 -38.0625 98 -38.0626 99 -38.4029 100 -38.4030 101 -38.4029 102 -38.4030 103 -38.0925 104 -38.0926 105 -38.0925 106 -38.0926 107 -38.3033 108 -38.3033 109 -38.3033 110 -38.3033 111 -38.9457 112 -38.9457 113 -38.9457 114 -38.9457 115 -38.7736 116 -38.7736 117 -38.7736 118 -38.7736 119 -38.4287 120 -38.4287 121 -38.4287 122 -38.4287 123 -38.2358 124 -38.2358 125 -38.2358 126 -38.2358 127 -38.4266 128 -38.4266 129 -38.5708 130 -38.5708 E-fermi : -0.0475 XC(G=0): -8.6671 alpha+bet : -7.9163 Fermi energy: -0.0474660750 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9972 2.00000 2 -27.9972 2.00000 3 -27.6423 2.00000 4 -27.6422 2.00000 5 -27.5490 2.00000 6 -27.5490 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4750 2.00000 10 -23.4655 2.00000 11 -23.4058 2.00000 12 -23.4025 2.00000 13 -23.1161 2.00000 14 -23.1106 2.00000 15 -23.0566 2.00000 16 -23.0518 2.00000 17 -20.0177 2.00000 18 -19.9873 2.00000 19 -19.9477 2.00000 20 -19.9122 2.00000 21 -19.7845 2.00000 22 -19.7631 2.00000 23 -19.7323 2.00000 24 -19.7298 2.00000 25 -19.6830 2.00000 26 -19.6570 2.00000 27 -19.6298 2.00000 28 -19.6277 2.00000 29 -19.5554 2.00000 30 -19.5464 2.00000 31 -19.5395 2.00000 32 -19.5337 2.00000 33 -19.5298 2.00000 34 -19.4957 2.00000 35 -19.4922 2.00000 36 -19.4819 2.00000 37 -19.3109 2.00000 38 -19.2802 2.00000 39 -19.2333 2.00000 40 -19.2328 2.00000 41 -19.2231 2.00000 42 -19.2153 2.00000 43 -19.1885 2.00000 44 -19.1876 2.00000 45 -19.1846 2.00000 46 -19.1759 2.00000 47 -19.1203 2.00000 48 -19.1104 2.00000 49 -19.0896 2.00000 50 -19.0551 2.00000 51 -18.9596 2.00000 52 -18.9223 2.00000 53 -18.9194 2.00000 54 -18.9122 2.00000 55 -18.8748 2.00000 56 -18.8588 2.00000 57 -18.8574 2.00000 58 -18.8542 2.00000 59 -18.8166 2.00000 60 -18.7974 2.00000 61 -18.7609 2.00000 62 -18.7379 2.00000 63 -13.4365 2.00000 64 -13.4350 2.00000 65 -12.8752 2.00000 66 -12.8696 2.00000 67 -12.8104 2.00000 68 -12.8074 2.00000 69 -12.7325 2.00000 70 -12.7301 2.00000 71 -11.5099 2.00000 72 -11.5097 2.00000 73 -11.5030 2.00000 74 -11.5007 2.00000 75 -11.4709 2.00000 76 -11.4709 2.00000 77 -11.1815 2.00000 78 -11.1764 2.00000 79 -11.1568 2.00000 80 -11.1512 2.00000 81 -11.1506 2.00000 82 -11.1460 2.00000 83 -11.1271 2.00000 84 -11.1236 2.00000 85 -11.0983 2.00000 86 -11.0947 2.00000 87 -11.0695 2.00000 88 -11.0654 2.00000 89 -11.0462 2.00000 90 -11.0417 2.00000 91 -11.0398 2.00000 92 -11.0396 2.00000 93 -11.0302 2.00000 94 -11.0281 2.00000 95 -9.4955 2.00000 96 -9.3184 2.00000 97 -9.2884 2.00000 98 -9.1129 2.00000 99 -9.0583 2.00000 100 -8.8174 2.00000 101 -8.8111 2.00000 102 -8.6637 2.00000 103 -8.0850 2.00000 104 -7.9327 2.00000 105 -7.8513 2.00000 106 -7.7079 2.00000 107 -7.6949 2.00000 108 -7.6758 2.00000 109 -7.6514 2.00000 110 -7.6182 2.00000 111 -7.5890 2.00000 112 -7.5150 2.00000 113 -7.4796 2.00000 114 -7.4523 2.00000 115 -7.4395 2.00000 116 -7.4250 2.00000 117 -7.4002 2.00000 118 -7.3380 2.00000 119 -7.3266 2.00000 120 -7.2974 2.00000 121 -7.2492 2.00000 122 -7.1836 2.00000 123 -7.1665 2.00000 124 -7.0660 2.00000 125 -7.0311 2.00000 126 -6.9690 2.00000 127 -6.9610 2.00000 128 -6.8564 2.00000 129 -6.7951 2.00000 130 -6.7427 2.00000 131 -6.6564 2.00000 132 -6.6540 2.00000 133 -6.6407 2.00000 134 -6.5985 2.00000 135 -6.5677 2.00000 136 -6.5282 2.00000 137 -6.3784 2.00000 138 -6.3753 2.00000 139 -6.3369 2.00000 140 -6.2425 2.00000 141 -6.2187 2.00000 142 -6.1973 2.00000 143 -6.0967 2.00000 144 -6.0865 2.00000 145 -5.9368 2.00000 146 -5.9366 2.00000 147 -5.7472 2.00000 148 -5.7048 2.00000 149 -5.3561 2.00000 150 -5.3174 2.00000 151 -5.1816 2.00000 152 -5.1593 2.00000 153 -4.9472 2.00000 154 -4.8641 2.00000 155 -4.8589 2.00000 156 -4.8543 2.00000 157 -4.7763 2.00000 158 -4.6903 2.00000 159 -4.6358 2.00000 160 -4.5928 2.00000 161 -4.5845 2.00000 162 -4.5338 2.00000 163 -4.4458 2.00000 164 -4.4320 2.00000 165 -4.3341 2.00000 166 -4.3024 2.00000 167 -4.1392 2.00000 168 -4.1255 2.00000 169 -3.8283 2.00000 170 -3.7506 2.00000 171 -3.7382 2.00000 172 -3.7107 2.00000 173 -3.6568 2.00000 174 -3.6152 2.00000 175 -3.5416 2.00000 176 -3.4999 2.00000 177 -3.4800 2.00000 178 -3.4542 2.00000 179 -3.4251 2.00000 180 -3.3650 2.00000 181 -3.2767 2.00000 182 -3.2702 2.00000 183 -3.2452 2.00000 184 -3.2323 2.00000 185 -3.2158 2.00000 186 -3.1907 2.00000 187 -3.1883 2.00000 188 -3.1498 2.00000 189 -3.1338 2.00000 190 -3.1031 2.00000 191 -3.0760 2.00000 192 -2.9987 2.00000 193 -2.9848 2.00000 194 -2.9793 2.00000 195 -2.9119 2.00000 196 -2.8664 2.00000 197 -2.8337 2.00000 198 -2.8291 2.00000 199 -2.8229 2.00000 200 -2.7581 2.00000 201 -2.7452 2.00000 202 -2.6935 2.00000 203 -2.5832 2.00000 204 -2.5695 2.00000 205 -2.5579 2.00000 206 -2.5271 2.00000 207 -2.5226 2.00000 208 -2.5026 2.00000 209 -2.4019 2.00000 210 -2.3813 2.00000 211 -2.3268 2.00000 212 -2.2967 2.00000 213 -2.2710 2.00000 214 -2.2456 2.00000 215 -2.2297 2.00000 216 -2.2257 2.00000 217 -2.1564 2.00000 218 -2.1279 2.00000 219 -2.0845 2.00000 220 -2.0151 2.00000 221 -1.9630 2.00000 222 -1.9538 2.00000 223 -1.9084 2.00000 224 -1.7748 2.00000 225 -1.7748 2.00000 226 -1.7515 2.00000 227 -1.7407 2.00000 228 -1.7035 2.00000 229 -1.5932 2.00000 230 -1.5816 2.00000 231 -1.5548 2.00000 232 -1.5422 2.00000 233 -1.5088 2.00000 234 -1.4961 2.00000 235 -1.4093 2.00000 236 -1.3879 2.00000 237 -1.3405 2.00000 238 -1.2827 2.00000 239 -1.2657 2.00000 240 -1.2372 2.00000 241 -1.2216 2.00000 242 -1.2018 2.00000 243 -1.1970 2.00000 244 -1.1955 2.00000 245 -1.1498 2.00000 246 -1.1028 2.00000 247 -1.0945 2.00000 248 -1.0694 2.00000 249 -1.0618 2.00000 250 -1.0538 2.00000 251 -1.0495 2.00000 252 -0.9803 2.00000 253 -0.9794 2.00000 254 -0.9577 2.00000 255 -0.9526 2.00000 256 -0.9225 2.00000 257 -0.9162 2.00000 258 -0.8870 2.00000 259 -0.8817 2.00000 260 -0.8709 2.00000 261 -0.8564 2.00000 262 -0.8560 2.00000 263 -0.8438 2.00000 264 -0.8258 2.00000 265 -0.8133 2.00000 266 -0.8131 2.00000 267 -0.7461 2.00000 268 -0.7342 2.00000 269 -0.7104 2.00000 270 -0.7095 2.00000 271 -0.6646 2.00000 272 -0.6505 2.00000 273 -0.6464 2.00000 274 -0.6456 2.00000 275 -0.5714 2.00000 276 -0.5548 2.00000 277 -0.5391 2.00000 278 -0.5366 2.00000 279 -0.3652 2.00000 280 -0.3500 2.00000 281 4.6527 0.00000 282 5.7848 0.00000 283 6.0024 0.00000 284 6.2835 0.00000 285 6.4019 0.00000 286 6.5919 0.00000 287 6.6315 0.00000 288 6.7225 0.00000 289 6.8765 0.00000 290 6.9307 0.00000 291 7.0788 0.00000 292 7.1392 0.00000 293 7.1424 0.00000 294 7.2162 0.00000 295 7.3158 0.00000 296 7.3213 0.00000 297 7.3715 0.00000 298 7.4145 0.00000 299 7.6105 0.00000 300 7.6612 0.00000 301 7.6693 0.00000 302 7.6951 0.00000 303 7.7724 0.00000 304 7.7793 0.00000 305 7.7811 0.00000 306 7.8111 0.00000 307 7.8254 0.00000 308 7.9058 0.00000 309 7.9328 0.00000 310 7.9927 0.00000 311 8.0085 0.00000 312 8.0186 0.00000 313 8.0310 0.00000 314 8.0821 0.00000 315 8.1348 0.00000 316 8.1455 0.00000 317 8.1460 0.00000 318 8.1722 0.00000 319 8.2093 0.00000 320 8.2634 0.00000 321 8.2699 0.00000 322 8.2791 0.00000 323 8.3309 0.00000 324 8.4235 0.00000 325 8.4285 0.00000 326 8.4295 0.00000 327 8.4658 0.00000 328 8.4918 0.00000 329 8.5236 0.00000 330 8.6074 0.00000 331 8.6584 0.00000 332 8.6807 0.00000 333 8.6827 0.00000 334 8.6838 0.00000 335 8.7409 0.00000 336 8.7648 0.00000 337 8.7957 0.00000 338 8.7958 0.00000 339 8.9215 0.00000 340 8.9289 0.00000 341 8.9341 0.00000 342 8.9578 0.00000 343 8.9834 0.00000 344 9.0063 0.00000 345 9.0419 0.00000 346 9.0467 0.00000 347 9.1199 0.00000 348 9.1621 0.00000 349 9.1762 0.00000 350 9.2010 0.00000 351 9.2227 0.00000 352 9.2600 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9972 2.00000 2 -27.9972 2.00000 3 -27.6422 2.00000 4 -27.6422 2.00000 5 -27.5490 2.00000 6 -27.5490 2.00000 7 -27.5426 2.00000 8 -27.5426 2.00000 9 -23.4742 2.00000 10 -23.4663 2.00000 11 -23.4066 2.00000 12 -23.4017 2.00000 13 -23.1166 2.00000 14 -23.1101 2.00000 15 -23.0560 2.00000 16 -23.0523 2.00000 17 -20.0175 2.00000 18 -19.9876 2.00000 19 -19.9473 2.00000 20 -19.9130 2.00000 21 -19.7824 2.00000 22 -19.7624 2.00000 23 -19.7332 2.00000 24 -19.7313 2.00000 25 -19.6831 2.00000 26 -19.6553 2.00000 27 -19.6303 2.00000 28 -19.6300 2.00000 29 -19.5543 2.00000 30 -19.5484 2.00000 31 -19.5433 2.00000 32 -19.5319 2.00000 33 -19.5257 2.00000 34 -19.4982 2.00000 35 -19.4866 2.00000 36 -19.4851 2.00000 37 -19.3080 2.00000 38 -19.2827 2.00000 39 -19.2374 2.00000 40 -19.2289 2.00000 41 -19.2245 2.00000 42 -19.2168 2.00000 43 -19.1920 2.00000 44 -19.1873 2.00000 45 -19.1813 2.00000 46 -19.1748 2.00000 47 -19.1162 2.00000 48 -19.1145 2.00000 49 -19.0828 2.00000 50 -19.0607 2.00000 51 -18.9592 2.00000 52 -18.9223 2.00000 53 -18.9202 2.00000 54 -18.9124 2.00000 55 -18.8753 2.00000 56 -18.8580 2.00000 57 -18.8566 2.00000 58 -18.8545 2.00000 59 -18.8166 2.00000 60 -18.7973 2.00000 61 -18.7610 2.00000 62 -18.7380 2.00000 63 -13.4358 2.00000 64 -13.4357 2.00000 65 -12.8728 2.00000 66 -12.8721 2.00000 67 -12.8092 2.00000 68 -12.8086 2.00000 69 -12.7314 2.00000 70 -12.7308 2.00000 71 -11.5101 2.00000 72 -11.5097 2.00000 73 -11.5023 2.00000 74 -11.5014 2.00000 75 -11.4710 2.00000 76 -11.4708 2.00000 77 -11.1793 2.00000 78 -11.1791 2.00000 79 -11.1568 2.00000 80 -11.1566 2.00000 81 -11.1447 2.00000 82 -11.1447 2.00000 83 -11.1268 2.00000 84 -11.1264 2.00000 85 -11.0962 2.00000 86 -11.0961 2.00000 87 -11.0674 2.00000 88 -11.0673 2.00000 89 -11.0445 2.00000 90 -11.0440 2.00000 91 -11.0399 2.00000 92 -11.0397 2.00000 93 -11.0290 2.00000 94 -11.0290 2.00000 95 -9.4868 2.00000 96 -9.3387 2.00000 97 -9.2758 2.00000 98 -9.1415 2.00000 99 -9.0054 2.00000 100 -8.8685 2.00000 101 -8.7847 2.00000 102 -8.6661 2.00000 103 -8.0717 2.00000 104 -7.9574 2.00000 105 -7.8534 2.00000 106 -7.6953 2.00000 107 -7.6943 2.00000 108 -7.6739 2.00000 109 -7.6424 2.00000 110 -7.6358 2.00000 111 -7.5573 2.00000 112 -7.5480 2.00000 113 -7.4759 2.00000 114 -7.4361 2.00000 115 -7.4234 2.00000 116 -7.4214 2.00000 117 -7.3801 2.00000 118 -7.3727 2.00000 119 -7.3156 2.00000 120 -7.3056 2.00000 121 -7.2383 2.00000 122 -7.1827 2.00000 123 -7.1555 2.00000 124 -7.0887 2.00000 125 -7.0200 2.00000 126 -6.9944 2.00000 127 -6.9699 2.00000 128 -6.9290 2.00000 129 -6.7478 2.00000 130 -6.7162 2.00000 131 -6.6825 2.00000 132 -6.6518 2.00000 133 -6.6144 2.00000 134 -6.5736 2.00000 135 -6.5637 2.00000 136 -6.5269 2.00000 137 -6.4255 2.00000 138 -6.3476 2.00000 139 -6.3456 2.00000 140 -6.2372 2.00000 141 -6.2287 2.00000 142 -6.1979 2.00000 143 -6.0914 2.00000 144 -6.0890 2.00000 145 -5.9448 2.00000 146 -5.9269 2.00000 147 -5.7378 2.00000 148 -5.7142 2.00000 149 -5.3450 2.00000 150 -5.3245 2.00000 151 -5.2043 2.00000 152 -5.1553 2.00000 153 -4.9158 2.00000 154 -4.9006 2.00000 155 -4.8500 2.00000 156 -4.7989 2.00000 157 -4.7693 2.00000 158 -4.7337 2.00000 159 -4.6117 2.00000 160 -4.5931 2.00000 161 -4.5775 2.00000 162 -4.5580 2.00000 163 -4.4424 2.00000 164 -4.4323 2.00000 165 -4.3290 2.00000 166 -4.3259 2.00000 167 -4.1477 2.00000 168 -4.1206 2.00000 169 -3.8387 2.00000 170 -3.7657 2.00000 171 -3.7179 2.00000 172 -3.7070 2.00000 173 -3.6479 2.00000 174 -3.6203 2.00000 175 -3.5617 2.00000 176 -3.5212 2.00000 177 -3.4670 2.00000 178 -3.4586 2.00000 179 -3.4165 2.00000 180 -3.3846 2.00000 181 -3.2744 2.00000 182 -3.2504 2.00000 183 -3.2358 2.00000 184 -3.2255 2.00000 185 -3.1980 2.00000 186 -3.1812 2.00000 187 -3.1740 2.00000 188 -3.1722 2.00000 189 -3.1383 2.00000 190 -3.1026 2.00000 191 -3.0780 2.00000 192 -2.9950 2.00000 193 -2.9881 2.00000 194 -2.9592 2.00000 195 -2.9282 2.00000 196 -2.8898 2.00000 197 -2.8743 2.00000 198 -2.8263 2.00000 199 -2.7970 2.00000 200 -2.7386 2.00000 201 -2.7179 2.00000 202 -2.7051 2.00000 203 -2.5743 2.00000 204 -2.5626 2.00000 205 -2.5486 2.00000 206 -2.5343 2.00000 207 -2.5241 2.00000 208 -2.5082 2.00000 209 -2.4132 2.00000 210 -2.3767 2.00000 211 -2.3126 2.00000 212 -2.3101 2.00000 213 -2.2632 2.00000 214 -2.2524 2.00000 215 -2.2174 2.00000 216 -2.2107 2.00000 217 -2.1648 2.00000 218 -2.1337 2.00000 219 -2.1192 2.00000 220 -2.0008 2.00000 221 -1.9726 2.00000 222 -1.9480 2.00000 223 -1.8980 2.00000 224 -1.7848 2.00000 225 -1.7815 2.00000 226 -1.7491 2.00000 227 -1.7304 2.00000 228 -1.7198 2.00000 229 -1.5889 2.00000 230 -1.5863 2.00000 231 -1.5408 2.00000 232 -1.5366 2.00000 233 -1.5183 2.00000 234 -1.4653 2.00000 235 -1.4108 2.00000 236 -1.4011 2.00000 237 -1.3399 2.00000 238 -1.2829 2.00000 239 -1.2791 2.00000 240 -1.2290 2.00000 241 -1.2275 2.00000 242 -1.2033 2.00000 243 -1.1931 2.00000 244 -1.1779 2.00000 245 -1.1420 2.00000 246 -1.1227 2.00000 247 -1.1034 2.00000 248 -1.0905 2.00000 249 -1.0586 2.00000 250 -1.0310 2.00000 251 -1.0250 2.00000 252 -1.0187 2.00000 253 -0.9895 2.00000 254 -0.9647 2.00000 255 -0.9376 2.00000 256 -0.9277 2.00000 257 -0.9262 2.00000 258 -0.9005 2.00000 259 -0.8947 2.00000 260 -0.8679 2.00000 261 -0.8639 2.00000 262 -0.8254 2.00000 263 -0.8253 2.00000 264 -0.8041 2.00000 265 -0.7955 2.00000 266 -0.7811 2.00000 267 -0.7733 2.00000 268 -0.7411 2.00000 269 -0.7218 2.00000 270 -0.7216 2.00000 271 -0.6822 2.00000 272 -0.6556 2.00000 273 -0.6536 2.00000 274 -0.6371 2.00000 275 -0.5756 2.00000 276 -0.5637 2.00000 277 -0.5600 2.00000 278 -0.4816 2.00000 279 -0.3740 2.00000 280 -0.3621 2.00000 281 5.0005 0.00000 282 5.1802 0.00000 283 6.1045 0.00000 284 6.1857 0.00000 285 6.4183 0.00000 286 6.6042 0.00000 287 6.6437 0.00000 288 6.7862 0.00000 289 6.9301 0.00000 290 7.0409 0.00000 291 7.1086 0.00000 292 7.1985 0.00000 293 7.2776 0.00000 294 7.2927 0.00000 295 7.3164 0.00000 296 7.3653 0.00000 297 7.3881 0.00000 298 7.4943 0.00000 299 7.5589 0.00000 300 7.5616 0.00000 301 7.6283 0.00000 302 7.6337 0.00000 303 7.7149 0.00000 304 7.7689 0.00000 305 7.7721 0.00000 306 7.8015 0.00000 307 7.8804 0.00000 308 7.9091 0.00000 309 7.9104 0.00000 310 7.9513 0.00000 311 7.9639 0.00000 312 8.0016 0.00000 313 8.0309 0.00000 314 8.0436 0.00000 315 8.0850 0.00000 316 8.0926 0.00000 317 8.1404 0.00000 318 8.1915 0.00000 319 8.2142 0.00000 320 8.2503 0.00000 321 8.3001 0.00000 322 8.3132 0.00000 323 8.3523 0.00000 324 8.3936 0.00000 325 8.4403 0.00000 326 8.4510 0.00000 327 8.4789 0.00000 328 8.4870 0.00000 329 8.5257 0.00000 330 8.5380 0.00000 331 8.5782 0.00000 332 8.6358 0.00000 333 8.6483 0.00000 334 8.7135 0.00000 335 8.7300 0.00000 336 8.7991 0.00000 337 8.8011 0.00000 338 8.8442 0.00000 339 8.8646 0.00000 340 8.9401 0.00000 341 8.9456 0.00000 342 8.9794 0.00000 343 8.9799 0.00000 344 9.0126 0.00000 345 9.0274 0.00000 346 9.0351 0.00000 347 9.1354 0.00000 348 9.1767 0.00000 349 9.1953 0.00000 350 9.2075 0.00000 351 9.2196 0.00000 352 9.2629 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9972 2.00000 2 -27.9972 2.00000 3 -27.6423 2.00000 4 -27.6422 2.00000 5 -27.5490 2.00000 6 -27.5490 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4735 2.00000 10 -23.4671 2.00000 11 -23.4075 2.00000 12 -23.4009 2.00000 13 -23.1172 2.00000 14 -23.1095 2.00000 15 -23.0555 2.00000 16 -23.0529 2.00000 17 -20.0181 2.00000 18 -19.9869 2.00000 19 -19.9475 2.00000 20 -19.9126 2.00000 21 -19.7804 2.00000 22 -19.7626 2.00000 23 -19.7347 2.00000 24 -19.7321 2.00000 25 -19.6835 2.00000 26 -19.6538 2.00000 27 -19.6324 2.00000 28 -19.6305 2.00000 29 -19.5523 2.00000 30 -19.5497 2.00000 31 -19.5476 2.00000 32 -19.5302 2.00000 33 -19.5216 2.00000 34 -19.5010 2.00000 35 -19.4868 2.00000 36 -19.4837 2.00000 37 -19.3040 2.00000 38 -19.2851 2.00000 39 -19.2433 2.00000 40 -19.2280 2.00000 41 -19.2226 2.00000 42 -19.2178 2.00000 43 -19.1949 2.00000 44 -19.1851 2.00000 45 -19.1788 2.00000 46 -19.1758 2.00000 47 -19.1208 2.00000 48 -19.1061 2.00000 49 -19.0784 2.00000 50 -19.0675 2.00000 51 -18.9596 2.00000 52 -18.9215 2.00000 53 -18.9205 2.00000 54 -18.9132 2.00000 55 -18.8759 2.00000 56 -18.8570 2.00000 57 -18.8559 2.00000 58 -18.8551 2.00000 59 -18.8166 2.00000 60 -18.7973 2.00000 61 -18.7612 2.00000 62 -18.7380 2.00000 63 -13.4365 2.00000 64 -13.4350 2.00000 65 -12.8749 2.00000 66 -12.8701 2.00000 67 -12.8097 2.00000 68 -12.8077 2.00000 69 -12.7328 2.00000 70 -12.7295 2.00000 71 -11.5105 2.00000 72 -11.5095 2.00000 73 -11.5021 2.00000 74 -11.5015 2.00000 75 -11.4710 2.00000 76 -11.4708 2.00000 77 -11.1813 2.00000 78 -11.1766 2.00000 79 -11.1564 2.00000 80 -11.1522 2.00000 81 -11.1512 2.00000 82 -11.1455 2.00000 83 -11.1279 2.00000 84 -11.1231 2.00000 85 -11.0979 2.00000 86 -11.0957 2.00000 87 -11.0697 2.00000 88 -11.0650 2.00000 89 -11.0467 2.00000 90 -11.0411 2.00000 91 -11.0406 2.00000 92 -11.0391 2.00000 93 -11.0301 2.00000 94 -11.0282 2.00000 95 -9.4949 2.00000 96 -9.3128 2.00000 97 -9.2797 2.00000 98 -9.1283 2.00000 99 -9.0306 2.00000 100 -8.8557 2.00000 101 -8.8462 2.00000 102 -8.6125 2.00000 103 -8.0767 2.00000 104 -7.9464 2.00000 105 -7.8587 2.00000 106 -7.7260 2.00000 107 -7.6902 2.00000 108 -7.6715 2.00000 109 -7.6435 2.00000 110 -7.6179 2.00000 111 -7.6104 2.00000 112 -7.4832 2.00000 113 -7.4555 2.00000 114 -7.4496 2.00000 115 -7.4319 2.00000 116 -7.4197 2.00000 117 -7.3885 2.00000 118 -7.3488 2.00000 119 -7.3125 2.00000 120 -7.2942 2.00000 121 -7.2368 2.00000 122 -7.2133 2.00000 123 -7.1957 2.00000 124 -7.0894 2.00000 125 -7.0242 2.00000 126 -6.9708 2.00000 127 -6.9549 2.00000 128 -6.8885 2.00000 129 -6.8246 2.00000 130 -6.7497 2.00000 131 -6.6439 2.00000 132 -6.6334 2.00000 133 -6.6152 2.00000 134 -6.5679 2.00000 135 -6.5410 2.00000 136 -6.5408 2.00000 137 -6.4221 2.00000 138 -6.3700 2.00000 139 -6.3442 2.00000 140 -6.2336 2.00000 141 -6.2264 2.00000 142 -6.1913 2.00000 143 -6.1006 2.00000 144 -6.0831 2.00000 145 -5.9550 2.00000 146 -5.9147 2.00000 147 -5.7288 2.00000 148 -5.7236 2.00000 149 -5.3737 2.00000 150 -5.2764 2.00000 151 -5.2274 2.00000 152 -5.1519 2.00000 153 -4.9438 2.00000 154 -4.8982 2.00000 155 -4.8117 2.00000 156 -4.7934 2.00000 157 -4.7881 2.00000 158 -4.6875 2.00000 159 -4.6629 2.00000 160 -4.5798 2.00000 161 -4.5637 2.00000 162 -4.5552 2.00000 163 -4.5113 2.00000 164 -4.3746 2.00000 165 -4.3429 2.00000 166 -4.3320 2.00000 167 -4.1528 2.00000 168 -4.1154 2.00000 169 -3.8538 2.00000 170 -3.7415 2.00000 171 -3.7385 2.00000 172 -3.7005 2.00000 173 -3.6492 2.00000 174 -3.6399 2.00000 175 -3.5236 2.00000 176 -3.5115 2.00000 177 -3.4972 2.00000 178 -3.4308 2.00000 179 -3.4111 2.00000 180 -3.4065 2.00000 181 -3.2947 2.00000 182 -3.2717 2.00000 183 -3.2378 2.00000 184 -3.2202 2.00000 185 -3.2000 2.00000 186 -3.1767 2.00000 187 -3.1726 2.00000 188 -3.1594 2.00000 189 -3.1091 2.00000 190 -3.1008 2.00000 191 -3.0860 2.00000 192 -3.0202 2.00000 193 -3.0048 2.00000 194 -2.9452 2.00000 195 -2.9134 2.00000 196 -2.8830 2.00000 197 -2.8589 2.00000 198 -2.8132 2.00000 199 -2.7917 2.00000 200 -2.7379 2.00000 201 -2.7310 2.00000 202 -2.6859 2.00000 203 -2.5839 2.00000 204 -2.5714 2.00000 205 -2.5554 2.00000 206 -2.5421 2.00000 207 -2.5236 2.00000 208 -2.4908 2.00000 209 -2.4253 2.00000 210 -2.3750 2.00000 211 -2.3310 2.00000 212 -2.2746 2.00000 213 -2.2726 2.00000 214 -2.2640 2.00000 215 -2.2064 2.00000 216 -2.2033 2.00000 217 -2.1991 2.00000 218 -2.1109 2.00000 219 -2.0758 2.00000 220 -2.0285 2.00000 221 -1.9581 2.00000 222 -1.9577 2.00000 223 -1.9111 2.00000 224 -1.7962 2.00000 225 -1.7723 2.00000 226 -1.7694 2.00000 227 -1.7485 2.00000 228 -1.7057 2.00000 229 -1.5948 2.00000 230 -1.5708 2.00000 231 -1.5454 2.00000 232 -1.5248 2.00000 233 -1.5232 2.00000 234 -1.4595 2.00000 235 -1.4084 2.00000 236 -1.3959 2.00000 237 -1.3530 2.00000 238 -1.2797 2.00000 239 -1.2701 2.00000 240 -1.2623 2.00000 241 -1.2381 2.00000 242 -1.2056 2.00000 243 -1.1853 2.00000 244 -1.1816 2.00000 245 -1.1414 2.00000 246 -1.1241 2.00000 247 -1.0838 2.00000 248 -1.0749 2.00000 249 -1.0701 2.00000 250 -1.0510 2.00000 251 -1.0211 2.00000 252 -1.0051 2.00000 253 -0.9653 2.00000 254 -0.9640 2.00000 255 -0.9534 2.00000 256 -0.9177 2.00000 257 -0.9135 2.00000 258 -0.8971 2.00000 259 -0.8935 2.00000 260 -0.8894 2.00000 261 -0.8771 2.00000 262 -0.8413 2.00000 263 -0.8402 2.00000 264 -0.8091 2.00000 265 -0.7924 2.00000 266 -0.7736 2.00000 267 -0.7728 2.00000 268 -0.7174 2.00000 269 -0.7149 2.00000 270 -0.7004 2.00000 271 -0.6858 2.00000 272 -0.6769 2.00000 273 -0.6536 2.00000 274 -0.6376 2.00000 275 -0.5860 2.00000 276 -0.5628 2.00000 277 -0.5600 2.00000 278 -0.4898 2.00000 279 -0.3703 2.00000 280 -0.3533 2.00000 281 5.1812 0.00000 282 5.3978 0.00000 283 5.4493 0.00000 284 5.9780 0.00000 285 6.5456 0.00000 286 6.6599 0.00000 287 6.8760 0.00000 288 6.9464 0.00000 289 6.9509 0.00000 290 7.1063 0.00000 291 7.1187 0.00000 292 7.1406 0.00000 293 7.2710 0.00000 294 7.3511 0.00000 295 7.3706 0.00000 296 7.3804 0.00000 297 7.4033 0.00000 298 7.4508 0.00000 299 7.4511 0.00000 300 7.5416 0.00000 301 7.5725 0.00000 302 7.7315 0.00000 303 7.7423 0.00000 304 7.7584 0.00000 305 7.7851 0.00000 306 7.8356 0.00000 307 7.8370 0.00000 308 7.9078 0.00000 309 7.9189 0.00000 310 7.9436 0.00000 311 7.9680 0.00000 312 7.9791 0.00000 313 8.0311 0.00000 314 8.0520 0.00000 315 8.0691 0.00000 316 8.0850 0.00000 317 8.1373 0.00000 318 8.1395 0.00000 319 8.1815 0.00000 320 8.2426 0.00000 321 8.2433 0.00000 322 8.2562 0.00000 323 8.4029 0.00000 324 8.4139 0.00000 325 8.4294 0.00000 326 8.4504 0.00000 327 8.4800 0.00000 328 8.4969 0.00000 329 8.5727 0.00000 330 8.5763 0.00000 331 8.6251 0.00000 332 8.6842 0.00000 333 8.6923 0.00000 334 8.7416 0.00000 335 8.7495 0.00000 336 8.7812 0.00000 337 8.7872 0.00000 338 8.8061 0.00000 339 8.8182 0.00000 340 8.8419 0.00000 341 8.8972 0.00000 342 8.8999 0.00000 343 8.9233 0.00000 344 9.0356 0.00000 345 9.0528 0.00000 346 9.0549 0.00000 347 9.0556 0.00000 348 9.0967 0.00000 349 9.1309 0.00000 350 9.2147 0.00000 351 9.2340 0.00000 352 9.2369 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9972 2.00000 2 -27.9972 2.00000 3 -27.6423 2.00000 4 -27.6422 2.00000 5 -27.5490 2.00000 6 -27.5490 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4747 2.00000 10 -23.4652 2.00000 11 -23.4056 2.00000 12 -23.4024 2.00000 13 -23.1164 2.00000 14 -23.1109 2.00000 15 -23.0566 2.00000 16 -23.0519 2.00000 17 -20.0253 2.00000 18 -19.9964 2.00000 19 -19.9407 2.00000 20 -19.9029 2.00000 21 -19.7786 2.00000 22 -19.7704 2.00000 23 -19.7296 2.00000 24 -19.7276 2.00000 25 -19.6772 2.00000 26 -19.6612 2.00000 27 -19.6301 2.00000 28 -19.6269 2.00000 29 -19.5577 2.00000 30 -19.5488 2.00000 31 -19.5457 2.00000 32 -19.5450 2.00000 33 -19.5253 2.00000 34 -19.4911 2.00000 35 -19.4840 2.00000 36 -19.4768 2.00000 37 -19.3071 2.00000 38 -19.2792 2.00000 39 -19.2332 2.00000 40 -19.2327 2.00000 41 -19.2227 2.00000 42 -19.2153 2.00000 43 -19.1911 2.00000 44 -19.1902 2.00000 45 -19.1837 2.00000 46 -19.1635 2.00000 47 -19.1153 2.00000 48 -19.1115 2.00000 49 -19.0977 2.00000 50 -19.0601 2.00000 51 -18.9586 2.00000 52 -18.9248 2.00000 53 -18.9207 2.00000 54 -18.9147 2.00000 55 -18.8749 2.00000 56 -18.8586 2.00000 57 -18.8580 2.00000 58 -18.8576 2.00000 59 -18.8159 2.00000 60 -18.7964 2.00000 61 -18.7608 2.00000 62 -18.7379 2.00000 63 -13.4388 2.00000 64 -13.4384 2.00000 65 -12.8772 2.00000 66 -12.8720 2.00000 67 -12.8005 2.00000 68 -12.7995 2.00000 69 -12.7330 2.00000 70 -12.7288 2.00000 71 -11.5109 2.00000 72 -11.5103 2.00000 73 -11.5031 2.00000 74 -11.5012 2.00000 75 -11.4742 2.00000 76 -11.4736 2.00000 77 -11.1819 2.00000 78 -11.1770 2.00000 79 -11.1573 2.00000 80 -11.1515 2.00000 81 -11.1503 2.00000 82 -11.1459 2.00000 83 -11.1287 2.00000 84 -11.1244 2.00000 85 -11.0982 2.00000 86 -11.0946 2.00000 87 -11.0697 2.00000 88 -11.0651 2.00000 89 -11.0453 2.00000 90 -11.0420 2.00000 91 -11.0413 2.00000 92 -11.0396 2.00000 93 -11.0304 2.00000 94 -11.0277 2.00000 95 -9.4578 2.00000 96 -9.2664 2.00000 97 -9.2477 2.00000 98 -9.0869 2.00000 99 -9.0646 2.00000 100 -8.8841 2.00000 101 -8.8803 2.00000 102 -8.7216 2.00000 103 -8.0485 2.00000 104 -7.9790 2.00000 105 -7.9108 2.00000 106 -7.7048 2.00000 107 -7.6990 2.00000 108 -7.6787 2.00000 109 -7.6473 2.00000 110 -7.6147 2.00000 111 -7.5920 2.00000 112 -7.5058 2.00000 113 -7.4889 2.00000 114 -7.4495 2.00000 115 -7.4365 2.00000 116 -7.4150 2.00000 117 -7.3876 2.00000 118 -7.3353 2.00000 119 -7.3056 2.00000 120 -7.2820 2.00000 121 -7.2804 2.00000 122 -7.1904 2.00000 123 -7.1399 2.00000 124 -7.0871 2.00000 125 -7.0350 2.00000 126 -6.9312 2.00000 127 -6.9139 2.00000 128 -6.9043 2.00000 129 -6.7489 2.00000 130 -6.7310 2.00000 131 -6.6806 2.00000 132 -6.6531 2.00000 133 -6.5944 2.00000 134 -6.5904 2.00000 135 -6.5600 2.00000 136 -6.5156 2.00000 137 -6.4037 2.00000 138 -6.3428 2.00000 139 -6.2837 2.00000 140 -6.2783 2.00000 141 -6.2689 2.00000 142 -6.1615 2.00000 143 -6.1330 2.00000 144 -6.1316 2.00000 145 -5.9453 2.00000 146 -5.9262 2.00000 147 -5.7436 2.00000 148 -5.7014 2.00000 149 -5.3628 2.00000 150 -5.2888 2.00000 151 -5.1609 2.00000 152 -5.1376 2.00000 153 -4.9815 2.00000 154 -4.8831 2.00000 155 -4.8378 2.00000 156 -4.8199 2.00000 157 -4.7981 2.00000 158 -4.6725 2.00000 159 -4.6565 2.00000 160 -4.6139 2.00000 161 -4.5860 2.00000 162 -4.5663 2.00000 163 -4.4703 2.00000 164 -4.3692 2.00000 165 -4.3114 2.00000 166 -4.2729 2.00000 167 -4.2286 2.00000 168 -4.2012 2.00000 169 -3.8170 2.00000 170 -3.8092 2.00000 171 -3.7761 2.00000 172 -3.6661 2.00000 173 -3.6114 2.00000 174 -3.5814 2.00000 175 -3.5114 2.00000 176 -3.4675 2.00000 177 -3.4053 2.00000 178 -3.3657 2.00000 179 -3.3596 2.00000 180 -3.3105 2.00000 181 -3.2983 2.00000 182 -3.2718 2.00000 183 -3.2114 2.00000 184 -3.2024 2.00000 185 -3.1986 2.00000 186 -3.1924 2.00000 187 -3.1533 2.00000 188 -3.1511 2.00000 189 -3.1299 2.00000 190 -3.1219 2.00000 191 -3.0756 2.00000 192 -3.0488 2.00000 193 -3.0474 2.00000 194 -2.9766 2.00000 195 -2.9456 2.00000 196 -2.9220 2.00000 197 -2.8934 2.00000 198 -2.8715 2.00000 199 -2.8107 2.00000 200 -2.7739 2.00000 201 -2.7475 2.00000 202 -2.6694 2.00000 203 -2.6279 2.00000 204 -2.6107 2.00000 205 -2.6085 2.00000 206 -2.5997 2.00000 207 -2.5339 2.00000 208 -2.5201 2.00000 209 -2.3977 2.00000 210 -2.3843 2.00000 211 -2.3296 2.00000 212 -2.3174 2.00000 213 -2.2444 2.00000 214 -2.2416 2.00000 215 -2.2044 2.00000 216 -2.1880 2.00000 217 -2.1488 2.00000 218 -2.0350 2.00000 219 -2.0154 2.00000 220 -2.0078 2.00000 221 -1.9614 2.00000 222 -1.9486 2.00000 223 -1.8671 2.00000 224 -1.7852 2.00000 225 -1.7592 2.00000 226 -1.7544 2.00000 227 -1.7488 2.00000 228 -1.7423 2.00000 229 -1.5651 2.00000 230 -1.5607 2.00000 231 -1.5421 2.00000 232 -1.5404 2.00000 233 -1.5172 2.00000 234 -1.4837 2.00000 235 -1.4324 2.00000 236 -1.4091 2.00000 237 -1.3414 2.00000 238 -1.3093 2.00000 239 -1.2760 2.00000 240 -1.2372 2.00000 241 -1.2097 2.00000 242 -1.1988 2.00000 243 -1.1862 2.00000 244 -1.1861 2.00000 245 -1.1525 2.00000 246 -1.1187 2.00000 247 -1.0892 2.00000 248 -1.0707 2.00000 249 -1.0519 2.00000 250 -1.0412 2.00000 251 -1.0088 2.00000 252 -1.0023 2.00000 253 -0.9791 2.00000 254 -0.9481 2.00000 255 -0.9423 2.00000 256 -0.9324 2.00000 257 -0.9172 2.00000 258 -0.9152 2.00000 259 -0.9007 2.00000 260 -0.8990 2.00000 261 -0.8656 2.00000 262 -0.8653 2.00000 263 -0.8514 2.00000 264 -0.8307 2.00000 265 -0.8123 2.00000 266 -0.7944 2.00000 267 -0.7525 2.00000 268 -0.7521 2.00000 269 -0.7379 2.00000 270 -0.7244 2.00000 271 -0.7241 2.00000 272 -0.6602 2.00000 273 -0.6504 2.00000 274 -0.6454 2.00000 275 -0.5730 2.00000 276 -0.5638 2.00000 277 -0.5530 2.00000 278 -0.5306 2.00000 279 -0.3686 2.00000 280 -0.3422 2.00000 281 5.2179 0.00000 282 5.4684 0.00000 283 6.2247 0.00000 284 6.2273 0.00000 285 6.3509 0.00000 286 6.4397 0.00000 287 6.5633 0.00000 288 6.7740 0.00000 289 6.7970 0.00000 290 6.8801 0.00000 291 7.0277 0.00000 292 7.0685 0.00000 293 7.1240 0.00000 294 7.1419 0.00000 295 7.2687 0.00000 296 7.3199 0.00000 297 7.3304 0.00000 298 7.3550 0.00000 299 7.3722 0.00000 300 7.6030 0.00000 301 7.6154 0.00000 302 7.6310 0.00000 303 7.7300 0.00000 304 7.7661 0.00000 305 7.7807 0.00000 306 7.8297 0.00000 307 7.8704 0.00000 308 7.9311 0.00000 309 7.9555 0.00000 310 8.0363 0.00000 311 8.0399 0.00000 312 8.0504 0.00000 313 8.0764 0.00000 314 8.0798 0.00000 315 8.1166 0.00000 316 8.1754 0.00000 317 8.2215 0.00000 318 8.2441 0.00000 319 8.2452 0.00000 320 8.2834 0.00000 321 8.3229 0.00000 322 8.3876 0.00000 323 8.3943 0.00000 324 8.4060 0.00000 325 8.4948 0.00000 326 8.5182 0.00000 327 8.5315 0.00000 328 8.5489 0.00000 329 8.5508 0.00000 330 8.5772 0.00000 331 8.5913 0.00000 332 8.7484 0.00000 333 8.7567 0.00000 334 8.7615 0.00000 335 8.7872 0.00000 336 8.7894 0.00000 337 8.8242 0.00000 338 8.8778 0.00000 339 8.8816 0.00000 340 8.9070 0.00000 341 8.9142 0.00000 342 8.9320 0.00000 343 8.9788 0.00000 344 8.9941 0.00000 345 9.0668 0.00000 346 9.0856 0.00000 347 9.0963 0.00000 348 9.1261 0.00000 349 9.1307 0.00000 350 9.1317 0.00000 351 9.2333 0.00000 352 9.2795 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9972 2.00000 2 -27.9972 2.00000 3 -27.6422 2.00000 4 -27.6422 2.00000 5 -27.5490 2.00000 6 -27.5490 2.00000 7 -27.5426 2.00000 8 -27.5426 2.00000 9 -23.4740 2.00000 10 -23.4660 2.00000 11 -23.4065 2.00000 12 -23.4015 2.00000 13 -23.1169 2.00000 14 -23.1104 2.00000 15 -23.0561 2.00000 16 -23.0525 2.00000 17 -20.0252 2.00000 18 -19.9968 2.00000 19 -19.9407 2.00000 20 -19.9035 2.00000 21 -19.7766 2.00000 22 -19.7695 2.00000 23 -19.7308 2.00000 24 -19.7299 2.00000 25 -19.6757 2.00000 26 -19.6618 2.00000 27 -19.6301 2.00000 28 -19.6286 2.00000 29 -19.5589 2.00000 30 -19.5508 2.00000 31 -19.5457 2.00000 32 -19.5425 2.00000 33 -19.5241 2.00000 34 -19.4909 2.00000 35 -19.4877 2.00000 36 -19.4740 2.00000 37 -19.3036 2.00000 38 -19.2823 2.00000 39 -19.2373 2.00000 40 -19.2284 2.00000 41 -19.2239 2.00000 42 -19.2165 2.00000 43 -19.1936 2.00000 44 -19.1884 2.00000 45 -19.1823 2.00000 46 -19.1653 2.00000 47 -19.1164 2.00000 48 -19.1099 2.00000 49 -19.0900 2.00000 50 -19.0656 2.00000 51 -18.9600 2.00000 52 -18.9249 2.00000 53 -18.9198 2.00000 54 -18.9150 2.00000 55 -18.8755 2.00000 56 -18.8587 2.00000 57 -18.8583 2.00000 58 -18.8563 2.00000 59 -18.8160 2.00000 60 -18.7966 2.00000 61 -18.7608 2.00000 62 -18.7380 2.00000 63 -13.4388 2.00000 64 -13.4384 2.00000 65 -12.8748 2.00000 66 -12.8744 2.00000 67 -12.8004 2.00000 68 -12.7997 2.00000 69 -12.7308 2.00000 70 -12.7307 2.00000 71 -11.5110 2.00000 72 -11.5106 2.00000 73 -11.5025 2.00000 74 -11.5017 2.00000 75 -11.4740 2.00000 76 -11.4737 2.00000 77 -11.1798 2.00000 78 -11.1797 2.00000 79 -11.1569 2.00000 80 -11.1566 2.00000 81 -11.1448 2.00000 82 -11.1447 2.00000 83 -11.1280 2.00000 84 -11.1277 2.00000 85 -11.0961 2.00000 86 -11.0961 2.00000 87 -11.0674 2.00000 88 -11.0673 2.00000 89 -11.0438 2.00000 90 -11.0435 2.00000 91 -11.0408 2.00000 92 -11.0406 2.00000 93 -11.0290 2.00000 94 -11.0288 2.00000 95 -9.4580 2.00000 96 -9.2658 2.00000 97 -9.2459 2.00000 98 -9.0823 2.00000 99 -9.0644 2.00000 100 -8.8946 2.00000 101 -8.8807 2.00000 102 -8.7176 2.00000 103 -8.0466 2.00000 104 -7.9818 2.00000 105 -7.9087 2.00000 106 -7.7109 2.00000 107 -7.7093 2.00000 108 -7.6610 2.00000 109 -7.6455 2.00000 110 -7.6121 2.00000 111 -7.5699 2.00000 112 -7.5641 2.00000 113 -7.5065 2.00000 114 -7.4352 2.00000 115 -7.4152 2.00000 116 -7.3857 2.00000 117 -7.3759 2.00000 118 -7.3598 2.00000 119 -7.2985 2.00000 120 -7.2800 2.00000 121 -7.2703 2.00000 122 -7.1948 2.00000 123 -7.1526 2.00000 124 -7.0843 2.00000 125 -7.0564 2.00000 126 -6.9227 2.00000 127 -6.9029 2.00000 128 -6.8942 2.00000 129 -6.7703 2.00000 130 -6.7333 2.00000 131 -6.6879 2.00000 132 -6.6796 2.00000 133 -6.5885 2.00000 134 -6.5601 2.00000 135 -6.5517 2.00000 136 -6.5422 2.00000 137 -6.3859 2.00000 138 -6.3070 2.00000 139 -6.3039 2.00000 140 -6.2896 2.00000 141 -6.2654 2.00000 142 -6.1540 2.00000 143 -6.1491 2.00000 144 -6.1313 2.00000 145 -5.9404 2.00000 146 -5.9295 2.00000 147 -5.7312 2.00000 148 -5.7149 2.00000 149 -5.3377 2.00000 150 -5.2988 2.00000 151 -5.1663 2.00000 152 -5.1587 2.00000 153 -4.9356 2.00000 154 -4.9352 2.00000 155 -4.8291 2.00000 156 -4.8004 2.00000 157 -4.7645 2.00000 158 -4.7354 2.00000 159 -4.6219 2.00000 160 -4.6015 2.00000 161 -4.6008 2.00000 162 -4.5737 2.00000 163 -4.4322 2.00000 164 -4.4220 2.00000 165 -4.3099 2.00000 166 -4.2799 2.00000 167 -4.2342 2.00000 168 -4.1954 2.00000 169 -3.8219 2.00000 170 -3.8136 2.00000 171 -3.7695 2.00000 172 -3.6536 2.00000 173 -3.6012 2.00000 174 -3.5982 2.00000 175 -3.5215 2.00000 176 -3.4532 2.00000 177 -3.3874 2.00000 178 -3.3575 2.00000 179 -3.3525 2.00000 180 -3.3394 2.00000 181 -3.3167 2.00000 182 -3.2555 2.00000 183 -3.2311 2.00000 184 -3.2172 2.00000 185 -3.1957 2.00000 186 -3.1801 2.00000 187 -3.1676 2.00000 188 -3.1342 2.00000 189 -3.1198 2.00000 190 -3.1073 2.00000 191 -3.0736 2.00000 192 -3.0615 2.00000 193 -3.0395 2.00000 194 -2.9618 2.00000 195 -2.9389 2.00000 196 -2.9191 2.00000 197 -2.8789 2.00000 198 -2.8656 2.00000 199 -2.7850 2.00000 200 -2.7805 2.00000 201 -2.7454 2.00000 202 -2.7387 2.00000 203 -2.6317 2.00000 204 -2.6273 2.00000 205 -2.6041 2.00000 206 -2.5806 2.00000 207 -2.5359 2.00000 208 -2.5260 2.00000 209 -2.3900 2.00000 210 -2.3580 2.00000 211 -2.3290 2.00000 212 -2.3130 2.00000 213 -2.2579 2.00000 214 -2.2500 2.00000 215 -2.1883 2.00000 216 -2.1808 2.00000 217 -2.1657 2.00000 218 -2.0507 2.00000 219 -2.0430 2.00000 220 -1.9743 2.00000 221 -1.9573 2.00000 222 -1.9533 2.00000 223 -1.8739 2.00000 224 -1.7760 2.00000 225 -1.7737 2.00000 226 -1.7647 2.00000 227 -1.7558 2.00000 228 -1.7422 2.00000 229 -1.5699 2.00000 230 -1.5535 2.00000 231 -1.5470 2.00000 232 -1.5367 2.00000 233 -1.4924 2.00000 234 -1.4788 2.00000 235 -1.4368 2.00000 236 -1.4019 2.00000 237 -1.3451 2.00000 238 -1.3203 2.00000 239 -1.2743 2.00000 240 -1.2321 2.00000 241 -1.2112 2.00000 242 -1.1997 2.00000 243 -1.1895 2.00000 244 -1.1851 2.00000 245 -1.1347 2.00000 246 -1.1342 2.00000 247 -1.1012 2.00000 248 -1.0601 2.00000 249 -1.0581 2.00000 250 -1.0320 2.00000 251 -1.0082 2.00000 252 -0.9950 2.00000 253 -0.9902 2.00000 254 -0.9892 2.00000 255 -0.9468 2.00000 256 -0.9381 2.00000 257 -0.9115 2.00000 258 -0.9026 2.00000 259 -0.8993 2.00000 260 -0.8853 2.00000 261 -0.8581 2.00000 262 -0.8452 2.00000 263 -0.8260 2.00000 264 -0.8173 2.00000 265 -0.8040 2.00000 266 -0.7933 2.00000 267 -0.7885 2.00000 268 -0.7611 2.00000 269 -0.7271 2.00000 270 -0.7257 2.00000 271 -0.7155 2.00000 272 -0.6792 2.00000 273 -0.6543 2.00000 274 -0.6478 2.00000 275 -0.5966 2.00000 276 -0.5774 2.00000 277 -0.5626 2.00000 278 -0.4776 2.00000 279 -0.3698 2.00000 280 -0.3601 2.00000 281 5.3865 0.00000 282 5.7006 0.00000 283 5.7983 0.00000 284 5.8764 0.00000 285 6.4060 0.00000 286 6.4749 0.00000 287 6.6165 0.00000 288 6.7472 0.00000 289 6.7584 0.00000 290 6.9038 0.00000 291 7.0951 0.00000 292 7.1012 0.00000 293 7.1663 0.00000 294 7.2724 0.00000 295 7.2962 0.00000 296 7.3713 0.00000 297 7.3727 0.00000 298 7.4645 0.00000 299 7.5080 0.00000 300 7.5184 0.00000 301 7.5892 0.00000 302 7.6474 0.00000 303 7.6545 0.00000 304 7.7938 0.00000 305 7.8245 0.00000 306 7.8356 0.00000 307 7.8821 0.00000 308 7.9148 0.00000 309 7.9173 0.00000 310 7.9539 0.00000 311 8.0243 0.00000 312 8.0319 0.00000 313 8.0624 0.00000 314 8.1077 0.00000 315 8.1230 0.00000 316 8.1630 0.00000 317 8.1971 0.00000 318 8.2051 0.00000 319 8.2539 0.00000 320 8.2557 0.00000 321 8.3714 0.00000 322 8.3734 0.00000 323 8.4050 0.00000 324 8.4181 0.00000 325 8.4641 0.00000 326 8.4666 0.00000 327 8.5067 0.00000 328 8.5234 0.00000 329 8.5453 0.00000 330 8.5750 0.00000 331 8.6317 0.00000 332 8.6331 0.00000 333 8.6781 0.00000 334 8.7063 0.00000 335 8.7617 0.00000 336 8.7887 0.00000 337 8.8114 0.00000 338 8.8146 0.00000 339 8.8478 0.00000 340 8.9282 0.00000 341 8.9425 0.00000 342 8.9908 0.00000 343 9.0405 0.00000 344 9.0440 0.00000 345 9.0896 0.00000 346 9.1008 0.00000 347 9.1503 0.00000 348 9.1558 0.00000 349 9.1677 0.00000 350 9.1845 0.00000 351 9.1974 0.00000 352 9.2780 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9972 2.00000 2 -27.9972 2.00000 3 -27.6423 2.00000 4 -27.6422 2.00000 5 -27.5490 2.00000 6 -27.5490 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.4732 2.00000 10 -23.4668 2.00000 11 -23.4074 2.00000 12 -23.4007 2.00000 13 -23.1175 2.00000 14 -23.1098 2.00000 15 -23.0556 2.00000 16 -23.0530 2.00000 17 -20.0258 2.00000 18 -19.9960 2.00000 19 -19.9410 2.00000 20 -19.9029 2.00000 21 -19.7746 2.00000 22 -19.7701 2.00000 23 -19.7338 2.00000 24 -19.7299 2.00000 25 -19.6733 2.00000 26 -19.6624 2.00000 27 -19.6304 2.00000 28 -19.6294 2.00000 29 -19.5582 2.00000 30 -19.5516 2.00000 31 -19.5500 2.00000 32 -19.5373 2.00000 33 -19.5239 2.00000 34 -19.4940 2.00000 35 -19.4877 2.00000 36 -19.4717 2.00000 37 -19.2994 2.00000 38 -19.2846 2.00000 39 -19.2432 2.00000 40 -19.2262 2.00000 41 -19.2227 2.00000 42 -19.2172 2.00000 43 -19.1965 2.00000 44 -19.1832 2.00000 45 -19.1830 2.00000 46 -19.1679 2.00000 47 -19.1199 2.00000 48 -19.1008 2.00000 49 -19.0873 2.00000 50 -19.0710 2.00000 51 -18.9593 2.00000 52 -18.9249 2.00000 53 -18.9209 2.00000 54 -18.9156 2.00000 55 -18.8762 2.00000 56 -18.8593 2.00000 57 -18.8569 2.00000 58 -18.8558 2.00000 59 -18.8159 2.00000 60 -18.7967 2.00000 61 -18.7610 2.00000 62 -18.7381 2.00000 63 -13.4392 2.00000 64 -13.4380 2.00000 65 -12.8768 2.00000 66 -12.8724 2.00000 67 -12.8012 2.00000 68 -12.7986 2.00000 69 -12.7330 2.00000 70 -12.7286 2.00000 71 -11.5110 2.00000 72 -11.5107 2.00000 73 -11.5039 2.00000 74 -11.5004 2.00000 75 -11.4740 2.00000 76 -11.4738 2.00000 77 -11.1818 2.00000 78 -11.1771 2.00000 79 -11.1569 2.00000 80 -11.1523 2.00000 81 -11.1510 2.00000 82 -11.1454 2.00000 83 -11.1297 2.00000 84 -11.1237 2.00000 85 -11.0978 2.00000 86 -11.0956 2.00000 87 -11.0701 2.00000 88 -11.0646 2.00000 89 -11.0455 2.00000 90 -11.0420 2.00000 91 -11.0416 2.00000 92 -11.0394 2.00000 93 -11.0304 2.00000 94 -11.0275 2.00000 95 -9.4580 2.00000 96 -9.2642 2.00000 97 -9.2436 2.00000 98 -9.0731 2.00000 99 -9.0715 2.00000 100 -8.8959 2.00000 101 -8.8896 2.00000 102 -8.7128 2.00000 103 -8.0495 2.00000 104 -7.9780 2.00000 105 -7.9075 2.00000 106 -7.7304 2.00000 107 -7.6943 2.00000 108 -7.6705 2.00000 109 -7.6419 2.00000 110 -7.6091 2.00000 111 -7.6039 2.00000 112 -7.5057 2.00000 113 -7.4989 2.00000 114 -7.4434 2.00000 115 -7.4366 2.00000 116 -7.3989 2.00000 117 -7.3801 2.00000 118 -7.3213 2.00000 119 -7.2923 2.00000 120 -7.2914 2.00000 121 -7.2710 2.00000 122 -7.1825 2.00000 123 -7.1781 2.00000 124 -7.1039 2.00000 125 -7.0328 2.00000 126 -6.9125 2.00000 127 -6.9005 2.00000 128 -6.8883 2.00000 129 -6.7888 2.00000 130 -6.7558 2.00000 131 -6.6726 2.00000 132 -6.6363 2.00000 133 -6.6318 2.00000 134 -6.6251 2.00000 135 -6.5293 2.00000 136 -6.5061 2.00000 137 -6.3683 2.00000 138 -6.3084 2.00000 139 -6.3048 2.00000 140 -6.2886 2.00000 141 -6.2643 2.00000 142 -6.1793 2.00000 143 -6.1309 2.00000 144 -6.1305 2.00000 145 -5.9559 2.00000 146 -5.9097 2.00000 147 -5.7311 2.00000 148 -5.7225 2.00000 149 -5.3500 2.00000 150 -5.2417 2.00000 151 -5.2055 2.00000 152 -5.1549 2.00000 153 -4.9593 2.00000 154 -4.9275 2.00000 155 -4.8254 2.00000 156 -4.8177 2.00000 157 -4.7836 2.00000 158 -4.6681 2.00000 159 -4.6398 2.00000 160 -4.5998 2.00000 161 -4.5894 2.00000 162 -4.5792 2.00000 163 -4.4753 2.00000 164 -4.4062 2.00000 165 -4.3040 2.00000 166 -4.2879 2.00000 167 -4.2304 2.00000 168 -4.2006 2.00000 169 -3.8147 2.00000 170 -3.8137 2.00000 171 -3.7822 2.00000 172 -3.6485 2.00000 173 -3.6216 2.00000 174 -3.5819 2.00000 175 -3.4892 2.00000 176 -3.4448 2.00000 177 -3.3894 2.00000 178 -3.3754 2.00000 179 -3.3490 2.00000 180 -3.3333 2.00000 181 -3.3099 2.00000 182 -3.2780 2.00000 183 -3.2402 2.00000 184 -3.2133 2.00000 185 -3.1826 2.00000 186 -3.1687 2.00000 187 -3.1615 2.00000 188 -3.1200 2.00000 189 -3.1186 2.00000 190 -3.1031 2.00000 191 -3.0908 2.00000 192 -3.0588 2.00000 193 -3.0356 2.00000 194 -2.9894 2.00000 195 -2.9547 2.00000 196 -2.9420 2.00000 197 -2.8736 2.00000 198 -2.8347 2.00000 199 -2.7955 2.00000 200 -2.7680 2.00000 201 -2.7368 2.00000 202 -2.7267 2.00000 203 -2.6365 2.00000 204 -2.6268 2.00000 205 -2.6113 2.00000 206 -2.5678 2.00000 207 -2.5313 2.00000 208 -2.5176 2.00000 209 -2.4277 2.00000 210 -2.3457 2.00000 211 -2.3210 2.00000 212 -2.3088 2.00000 213 -2.2720 2.00000 214 -2.2435 2.00000 215 -2.1990 2.00000 216 -2.1688 2.00000 217 -2.1610 2.00000 218 -2.0638 2.00000 219 -2.0053 2.00000 220 -1.9969 2.00000 221 -1.9683 2.00000 222 -1.9630 2.00000 223 -1.8771 2.00000 224 -1.7931 2.00000 225 -1.7681 2.00000 226 -1.7667 2.00000 227 -1.7594 2.00000 228 -1.7442 2.00000 229 -1.5655 2.00000 230 -1.5503 2.00000 231 -1.5452 2.00000 232 -1.5368 2.00000 233 -1.4802 2.00000 234 -1.4767 2.00000 235 -1.4283 2.00000 236 -1.3983 2.00000 237 -1.3477 2.00000 238 -1.3079 2.00000 239 -1.2656 2.00000 240 -1.2638 2.00000 241 -1.2267 2.00000 242 -1.2200 2.00000 243 -1.1882 2.00000 244 -1.1870 2.00000 245 -1.1586 2.00000 246 -1.1389 2.00000 247 -1.0829 2.00000 248 -1.0737 2.00000 249 -1.0494 2.00000 250 -1.0189 2.00000 251 -1.0102 2.00000 252 -0.9971 2.00000 253 -0.9606 2.00000 254 -0.9501 2.00000 255 -0.9322 2.00000 256 -0.9232 2.00000 257 -0.9220 2.00000 258 -0.9178 2.00000 259 -0.8944 2.00000 260 -0.8714 2.00000 261 -0.8675 2.00000 262 -0.8668 2.00000 263 -0.8600 2.00000 264 -0.8246 2.00000 265 -0.8215 2.00000 266 -0.7835 2.00000 267 -0.7639 2.00000 268 -0.7366 2.00000 269 -0.7327 2.00000 270 -0.7212 2.00000 271 -0.7143 2.00000 272 -0.6830 2.00000 273 -0.6523 2.00000 274 -0.6513 2.00000 275 -0.6124 2.00000 276 -0.5930 2.00000 277 -0.5553 2.00000 278 -0.4854 2.00000 279 -0.3591 2.00000 280 -0.3572 2.00000 281 5.4715 0.00000 282 5.7246 0.00000 283 5.9497 0.00000 284 5.9909 0.00000 285 6.0526 0.00000 286 6.2263 0.00000 287 6.3531 0.00000 288 6.7197 0.00000 289 7.0011 0.00000 290 7.0142 0.00000 291 7.1553 0.00000 292 7.2182 0.00000 293 7.2333 0.00000 294 7.2832 0.00000 295 7.3353 0.00000 296 7.3837 0.00000 297 7.3941 0.00000 298 7.3961 0.00000 299 7.4576 0.00000 300 7.5803 0.00000 301 7.6209 0.00000 302 7.6620 0.00000 303 7.7605 0.00000 304 7.7623 0.00000 305 7.7824 0.00000 306 7.8473 0.00000 307 7.8892 0.00000 308 7.8920 0.00000 309 7.9087 0.00000 310 7.9834 0.00000 311 8.0048 0.00000 312 8.0522 0.00000 313 8.0769 0.00000 314 8.1198 0.00000 315 8.1395 0.00000 316 8.1519 0.00000 317 8.1526 0.00000 318 8.2205 0.00000 319 8.2301 0.00000 320 8.2649 0.00000 321 8.2977 0.00000 322 8.3365 0.00000 323 8.3672 0.00000 324 8.3746 0.00000 325 8.4205 0.00000 326 8.4369 0.00000 327 8.4623 0.00000 328 8.5488 0.00000 329 8.5661 0.00000 330 8.6108 0.00000 331 8.6208 0.00000 332 8.6726 0.00000 333 8.7115 0.00000 334 8.7646 0.00000 335 8.7652 0.00000 336 8.7850 0.00000 337 8.7971 0.00000 338 8.8652 0.00000 339 8.8703 0.00000 340 8.8872 0.00000 341 8.9124 0.00000 342 8.9142 0.00000 343 8.9442 0.00000 344 9.0483 0.00000 345 9.0492 0.00000 346 9.1001 0.00000 347 9.1794 0.00000 348 9.2104 0.00000 349 9.2180 0.00000 350 9.2291 0.00000 351 9.2566 0.00000 352 9.2703 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.149 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.149 -2.159 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.729 0.000 -0.000 -16.483 0.000 -0.000 -0.001 -0.001 0.000 -16.731 0.001 0.000 -16.485 0.001 -0.001 -0.001 -0.000 0.001 -16.730 -0.000 0.001 -16.484 0.000 0.000 -16.483 0.000 -0.000 -16.233 0.000 -0.000 -0.001 -0.001 0.000 -16.485 0.001 0.000 -16.236 0.001 -0.001 -0.001 -0.000 0.001 -16.484 -0.000 0.001 -16.235 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.085 0.016 0.000 -0.073 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.387 0.000 0.000 -1.359 0.000 0.000 0.035 0.008 0.000 0.000 0.000 -0.018 0.085 0.000 3.228 0.000 0.000 -1.235 0.009 0.000 0.000 0.033 -0.013 -0.005 -0.026 0.016 0.000 0.000 3.328 0.000 0.009 -1.317 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.359 0.000 0.000 1.343 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.073 0.000 -1.235 0.009 0.000 1.251 -0.018 0.000 0.000 -0.027 0.014 0.005 0.026 -0.002 0.000 0.009 -1.317 0.000 -0.018 1.317 0.000 0.000 0.014 0.009 0.011 0.000 0.000 0.035 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2996438 Edisp (eV): -12.70550 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.25282 1160.25282 1160.25282 Ewald -5419.57406 -8321.61796 -7301.70014 -0.00000 0.00000 407.39640 Hartree 5832.31718 3877.81533 4328.94352 0.00001 0.00003 270.14273 E(xc) -2509.70175 -2514.22882 -2510.97661 0.00014 0.00002 1.25232 Local -8702.20848 -4054.14721 -5322.47087 0.00177 -0.00003 -653.22140 n-local -688.21549 -696.72329 -688.51353 -0.01454 -0.00010 -1.75462 augment 157.26076 170.33650 156.21526 -0.00177 -0.00003 -0.74031 Kinetic 10183.59238 10392.97489 10191.62583 0.06254 0.00103 -23.33385 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82107 -14.88236 -13.57400 -0.00000 0.00000 0.31921 ------------------------------------------------------------------------------------- Total -0.09771 -0.22008 -0.19770 0.00000 0.00000 0.06048 in kB -0.10519 -0.23693 -0.21283 0.00000 0.00000 0.06512 external pressure = -0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.24 direct lattice vectors reciprocal lattice vectors 19.738414017 0.000000000 -0.105884521 0.050687514 -0.062516225 0.004638466 9.869207009 7.997923776 -0.052942260 0.000000000 0.125032449 0.000000000 -0.863116926 0.000000000 9.431836112 0.000569033 0.000000000 0.106075968 length of vectors 19.738698018 12.703182065 9.471246131 0.080616486 0.125032449 0.106077494 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.142E-04 0.499E+02 0.127E+03 -.334E-11 -.504E+02 0.586E+00 -.271E-19 0.497E+00 -.272E-02 0.336E-08 -.167E-03 0.128E+03 -.142E-04 -.499E+02 -.127E+03 0.310E-11 0.504E+02 -.586E+00 0.271E-19 -.497E+00 0.272E-02 -.338E-08 0.167E-03 -.134E+03 -.258E-05 0.580E+02 0.133E+03 0.257E-11 -.582E+02 0.683E+00 0.847E-21 0.198E+00 -.360E-03 0.251E-06 -.172E-02 0.134E+03 0.258E-05 -.580E+02 -.133E+03 -.273E-11 0.582E+02 -.683E+00 -.847E-21 -.198E+00 0.360E-03 -.251E-06 0.172E-02 -.355E+02 -.766E+02 -.648E+02 0.349E+02 0.759E+02 0.654E+02 0.487E+00 0.581E+00 -.457E+00 -.458E-02 0.101E-02 -.138E-02 0.355E+02 -.766E+02 0.648E+02 -.349E+02 0.759E+02 -.654E+02 -.487E+00 0.581E+00 0.457E+00 0.458E-02 0.101E-02 0.138E-02 0.355E+02 0.766E+02 0.648E+02 -.349E+02 -.759E+02 -.654E+02 -.487E+00 -.581E+00 0.457E+00 0.458E-02 -.101E-02 0.138E-02 -.355E+02 0.766E+02 -.648E+02 0.349E+02 -.759E+02 0.654E+02 0.487E+00 -.581E+00 -.457E+00 -.458E-02 -.101E-02 -.138E-02 -.733E-12 0.197E-14 -.211E-11 0.191E-13 0.470E-13 0.372E-13 0.316E-27 0.000E+00 0.101E-27 -.785E-12 -.780E-12 -.280E-12 0.157E-13 0.113E-12 0.178E-13 0.494E-14 -.418E-13 -.701E-14 0.252E-27 0.000E+00 -.202E-27 0.182E-11 -.233E-12 -.756E-12 -.719E-13 -.131E-13 -.334E-13 -.454E-13 0.374E-13 -.674E-13 -.202E-27 0.000E+00 0.000E+00 -.843E-12 -.422E-12 -.192E-11 -.443E-12 -.394E-12 0.188E-11 -.311E-13 -.125E-13 -.133E-14 -.101E-27 0.000E+00 0.808E-27 0.182E-12 0.662E-12 0.923E-12 -.156E+01 0.152E+01 0.355E+01 0.152E+01 -.137E+01 -.398E+01 0.494E-01 -.118E+00 0.411E+00 -.564E-04 0.281E-03 0.166E-02 0.156E+01 0.152E+01 -.355E+01 -.152E+01 -.137E+01 0.398E+01 -.494E-01 -.118E+00 -.411E+00 0.565E-04 0.281E-03 -.166E-02 0.156E+01 -.152E+01 -.355E+01 -.152E+01 0.137E+01 0.398E+01 -.494E-01 0.118E+00 -.411E+00 0.564E-04 -.281E-03 -.166E-02 -.156E+01 -.152E+01 0.355E+01 0.152E+01 0.137E+01 -.398E+01 0.494E-01 0.118E+00 0.411E+00 -.565E-04 -.281E-03 0.166E-02 -.560E+02 -.930E-01 -.308E+01 0.550E+02 -.163E+01 0.387E+01 0.103E+01 0.175E+01 -.822E+00 -.130E-01 -.302E-02 0.190E-02 0.560E+02 -.930E-01 0.308E+01 -.550E+02 -.163E+01 -.387E+01 -.103E+01 0.175E+01 0.822E+00 0.130E-01 -.302E-02 -.190E-02 0.560E+02 0.930E-01 0.308E+01 -.550E+02 0.163E+01 -.387E+01 -.103E+01 -.175E+01 0.822E+00 0.130E-01 0.302E-02 -.190E-02 -.560E+02 0.930E-01 -.308E+01 0.550E+02 0.163E+01 0.387E+01 0.103E+01 -.175E+01 -.822E+00 -.130E-01 0.302E-02 0.190E-02 0.474E+02 0.232E+01 0.105E+02 -.499E+02 -.118E+01 -.103E+02 0.242E+01 -.113E+01 -.199E+00 0.196E-02 0.162E-02 -.309E-02 -.474E+02 0.232E+01 -.105E+02 0.499E+02 -.118E+01 0.103E+02 -.242E+01 -.113E+01 0.199E+00 -.196E-02 0.162E-02 0.309E-02 -.474E+02 -.232E+01 -.105E+02 0.499E+02 0.118E+01 0.103E+02 -.242E+01 0.113E+01 0.199E+00 -.196E-02 -.162E-02 0.309E-02 0.474E+02 -.232E+01 0.105E+02 -.499E+02 0.118E+01 -.103E+02 0.242E+01 0.113E+01 -.199E+00 0.196E-02 -.162E-02 -.309E-02 0.136E+02 -.660E-05 -.544E+02 -.140E+02 0.260E-12 0.546E+02 0.402E+00 0.542E-19 -.220E+00 -.174E-02 0.581E-06 0.174E-02 -.136E+02 0.660E-05 0.544E+02 0.140E+02 -.324E-12 -.546E+02 -.402E+00 -.542E-19 0.220E+00 0.174E-02 -.581E-06 -.174E-02 0.315E+02 -.167E-05 0.742E+02 -.321E+02 -.625E-11 -.747E+02 0.602E+00 0.000E+00 0.581E+00 -.298E-02 0.176E-06 -.889E-03 -.315E+02 0.167E-05 -.742E+02 0.321E+02 0.613E-11 0.747E+02 -.602E+00 0.000E+00 -.581E+00 0.298E-02 -.176E-06 0.889E-03 0.196E+02 -.788E+02 0.293E+02 -.198E+02 0.790E+02 -.297E+02 0.279E+00 -.136E+00 0.331E+00 -.186E-02 -.270E-03 0.372E-03 -.196E+02 -.788E+02 -.293E+02 0.198E+02 0.790E+02 0.297E+02 -.279E+00 -.136E+00 -.331E+00 0.186E-02 -.270E-03 -.372E-03 -.196E+02 0.788E+02 -.293E+02 0.198E+02 -.790E+02 0.297E+02 -.279E+00 0.136E+00 -.331E+00 0.186E-02 0.270E-03 -.372E-03 0.196E+02 0.788E+02 0.293E+02 -.198E+02 -.790E+02 -.297E+02 0.279E+00 0.136E+00 0.331E+00 -.186E-02 0.270E-03 0.372E-03 0.261E+02 -.217E+03 0.966E+02 -.361E+02 0.252E+03 -.116E+03 0.101E+02 -.356E+02 0.196E+02 -.217E-02 0.191E-02 -.301E-02 -.261E+02 -.217E+03 -.966E+02 0.361E+02 0.252E+03 0.116E+03 -.101E+02 -.356E+02 -.196E+02 0.217E-02 0.191E-02 0.301E-02 -.261E+02 0.217E+03 -.966E+02 0.361E+02 -.252E+03 0.116E+03 -.101E+02 0.356E+02 -.196E+02 0.217E-02 -.191E-02 0.301E-02 0.261E+02 0.217E+03 0.966E+02 -.361E+02 -.252E+03 -.116E+03 0.101E+02 0.356E+02 0.196E+02 -.217E-02 -.191E-02 -.301E-02 0.589E+01 0.225E+03 0.113E+03 -.146E+02 -.261E+03 -.135E+03 0.877E+01 0.360E+02 0.219E+02 -.565E-02 -.276E-02 -.148E-03 -.589E+01 0.225E+03 -.113E+03 0.146E+02 -.261E+03 0.135E+03 -.877E+01 0.360E+02 -.219E+02 0.565E-02 -.276E-02 0.148E-03 -.589E+01 -.225E+03 -.113E+03 0.146E+02 0.261E+03 0.135E+03 -.877E+01 -.360E+02 -.219E+02 0.565E-02 0.276E-02 0.148E-03 0.589E+01 -.225E+03 0.113E+03 -.146E+02 0.261E+03 -.135E+03 0.877E+01 -.360E+02 0.219E+02 -.565E-02 0.276E-02 -.148E-03 0.345E+02 0.392E+01 -.235E+03 -.489E+02 -.472E+01 0.277E+03 0.144E+02 0.782E+00 -.416E+02 -.665E-02 -.758E-03 0.150E-03 -.345E+02 0.392E+01 0.235E+03 0.489E+02 -.472E+01 -.277E+03 -.144E+02 0.782E+00 0.416E+02 0.665E-02 -.758E-03 -.150E-03 -.345E+02 -.392E+01 0.235E+03 0.489E+02 0.472E+01 -.277E+03 -.144E+02 -.782E+00 0.416E+02 0.665E-02 0.758E-03 -.150E-03 0.345E+02 -.392E+01 -.235E+03 -.489E+02 0.472E+01 0.277E+03 0.144E+02 -.782E+00 -.416E+02 -.665E-02 0.758E-03 0.150E-03 -.129E+02 -.201E+03 0.106E+03 0.464E+01 0.235E+03 -.123E+03 0.835E+01 -.340E+02 0.176E+02 -.579E-02 0.101E-02 0.128E-02 0.129E+02 -.201E+03 -.106E+03 -.464E+01 0.235E+03 0.123E+03 -.835E+01 -.340E+02 -.176E+02 0.579E-02 0.101E-02 -.128E-02 0.129E+02 0.201E+03 -.106E+03 -.464E+01 -.235E+03 0.123E+03 -.835E+01 0.340E+02 -.176E+02 0.579E-02 -.101E-02 -.128E-02 -.129E+02 0.201E+03 0.106E+03 0.464E+01 -.235E+03 -.123E+03 0.835E+01 0.340E+02 0.176E+02 -.579E-02 -.101E-02 0.128E-02 0.152E+02 0.195E+03 0.108E+03 -.260E+02 -.228E+03 -.125E+03 0.108E+02 0.326E+02 0.176E+02 -.725E-03 0.227E-02 -.328E-02 -.152E+02 0.195E+03 -.108E+03 0.260E+02 -.228E+03 0.125E+03 -.108E+02 0.326E+02 -.176E+02 0.725E-03 0.227E-02 0.328E-02 -.152E+02 -.195E+03 -.108E+03 0.260E+02 0.228E+03 0.125E+03 -.108E+02 -.326E+02 -.176E+02 0.725E-03 -.227E-02 0.328E-02 0.152E+02 -.195E+03 0.108E+03 -.260E+02 0.228E+03 -.125E+03 0.108E+02 -.326E+02 0.176E+02 -.725E-03 -.227E-02 -.328E-02 0.291E+02 -.249E+01 -.218E+03 -.414E+02 0.347E+01 0.257E+03 0.124E+02 -.969E+00 -.388E+02 -.383E-02 0.232E-03 0.400E-02 -.291E+02 -.249E+01 0.218E+03 0.414E+02 0.347E+01 -.257E+03 -.124E+02 -.969E+00 0.388E+02 0.383E-02 0.232E-03 -.400E-02 -.291E+02 0.249E+01 0.218E+03 0.414E+02 -.347E+01 -.257E+03 -.124E+02 0.969E+00 0.388E+02 0.383E-02 -.232E-03 -.400E-02 0.291E+02 0.249E+01 -.218E+03 -.414E+02 -.347E+01 0.257E+03 0.124E+02 0.969E+00 -.388E+02 -.383E-02 -.232E-03 0.400E-02 -.246E+03 -.485E+02 -.107E+02 0.287E+03 0.550E+02 0.146E+02 -.404E+02 -.647E+01 -.384E+01 -.714E-02 -.306E-03 -.198E-04 0.246E+03 -.485E+02 0.107E+02 -.287E+03 0.550E+02 -.146E+02 0.404E+02 -.647E+01 0.384E+01 0.714E-02 -.305E-03 0.198E-04 0.246E+03 0.485E+02 0.107E+02 -.287E+03 -.550E+02 -.146E+02 0.404E+02 0.647E+01 0.384E+01 0.714E-02 0.306E-03 0.198E-04 -.246E+03 0.485E+02 -.107E+02 0.287E+03 -.550E+02 0.146E+02 -.404E+02 0.647E+01 -.384E+01 -.714E-02 0.305E-03 -.198E-04 -.272E+03 0.178E+02 -.923E+00 0.319E+03 -.192E+02 0.167E+01 -.471E+02 0.135E+01 -.772E+00 -.234E-02 -.117E-03 -.313E-03 0.272E+03 0.178E+02 0.923E+00 -.319E+03 -.192E+02 -.167E+01 0.471E+02 0.135E+01 0.772E+00 0.234E-02 -.118E-03 0.313E-03 0.272E+03 -.178E+02 0.923E+00 -.319E+03 0.192E+02 -.167E+01 0.471E+02 -.135E+01 0.772E+00 0.234E-02 0.117E-03 0.313E-03 -.272E+03 -.178E+02 -.923E+00 0.319E+03 0.192E+02 0.167E+01 -.471E+02 -.135E+01 -.772E+00 -.234E-02 0.118E-03 -.313E-03 -.663E+01 -.561E-05 -.116E+03 -.746E+01 0.185E-11 0.830E+02 0.141E+02 0.000E+00 0.327E+02 0.230E-02 -.476E-06 0.345E-02 0.663E+01 0.561E-05 0.116E+03 0.746E+01 -.200E-11 -.830E+02 -.141E+02 0.000E+00 -.327E+02 -.230E-02 0.476E-06 -.345E-02 0.384E+00 0.336E-05 -.107E+03 -.469E+01 -.313E-11 0.739E+02 0.431E+01 0.000E+00 0.329E+02 0.133E-02 -.168E-06 -.221E-02 -.384E+00 -.336E-05 0.107E+03 0.469E+01 0.338E-11 -.739E+02 -.431E+01 0.000E+00 -.329E+02 -.133E-02 0.168E-06 0.221E-02 0.224E+02 0.524E+02 -.219E+00 -.277E+02 -.200E+02 -.930E+01 0.532E+01 -.324E+02 0.956E+01 -.408E-02 -.116E-02 0.382E-03 -.224E+02 0.524E+02 0.219E+00 0.277E+02 -.200E+02 0.930E+01 -.532E+01 -.324E+02 -.956E+01 0.408E-02 -.116E-02 -.382E-03 -.224E+02 -.524E+02 0.219E+00 0.277E+02 0.200E+02 0.930E+01 -.532E+01 0.324E+02 -.956E+01 0.408E-02 0.116E-02 -.382E-03 0.224E+02 -.524E+02 -.219E+00 -.277E+02 0.200E+02 -.930E+01 0.532E+01 0.324E+02 0.956E+01 -.408E-02 0.116E-02 0.382E-03 0.187E+02 -.106E+03 0.147E+03 -.544E+02 0.100E+03 -.165E+03 0.358E+02 0.636E+01 0.176E+02 -.143E-02 -.223E-02 0.399E-02 -.187E+02 -.106E+03 -.147E+03 0.544E+02 0.100E+03 0.165E+03 -.358E+02 0.636E+01 -.176E+02 0.143E-02 -.223E-02 -.399E-02 -.187E+02 0.106E+03 -.147E+03 0.544E+02 -.100E+03 0.165E+03 -.358E+02 -.636E+01 -.176E+02 0.143E-02 0.223E-02 -.399E-02 0.187E+02 0.106E+03 0.147E+03 -.544E+02 -.100E+03 -.165E+03 0.358E+02 -.636E+01 0.176E+02 -.143E-02 0.223E-02 0.399E-02 0.237E+02 0.115E+03 0.837E+02 -.610E+02 -.104E+03 -.821E+02 0.373E+02 -.110E+02 -.165E+01 -.215E-02 0.128E-02 -.142E-02 -.237E+02 0.115E+03 -.837E+02 0.610E+02 -.104E+03 0.821E+02 -.373E+02 -.110E+02 0.165E+01 0.215E-02 0.128E-02 0.142E-02 -.237E+02 -.115E+03 -.837E+02 0.610E+02 0.104E+03 0.821E+02 -.373E+02 0.110E+02 0.165E+01 0.215E-02 -.128E-02 0.142E-02 0.237E+02 -.115E+03 0.837E+02 -.610E+02 0.104E+03 -.821E+02 0.373E+02 0.110E+02 -.165E+01 -.215E-02 -.128E-02 -.142E-02 -.186E+02 0.345E+02 -.284E+02 0.397E+02 -.126E+02 0.412E+02 -.211E+02 -.220E+02 -.128E+02 -.480E-02 -.682E-03 -.801E-03 0.186E+02 0.345E+02 0.284E+02 -.397E+02 -.126E+02 -.412E+02 0.211E+02 -.220E+02 0.128E+02 0.480E-02 -.682E-03 0.801E-03 0.186E+02 -.345E+02 0.284E+02 -.397E+02 0.126E+02 -.412E+02 0.211E+02 0.220E+02 0.128E+02 0.480E-02 0.682E-03 0.801E-03 -.186E+02 -.345E+02 -.284E+02 0.397E+02 0.126E+02 0.412E+02 -.211E+02 0.220E+02 -.128E+02 -.480E-02 0.682E-03 -.801E-03 0.329E+02 0.110E-04 -.496E+02 -.610E+02 -.202E-11 0.267E+02 0.281E+02 0.000E+00 0.228E+02 -.295E-02 0.957E-07 0.155E-02 -.329E+02 -.110E-04 0.496E+02 0.610E+02 0.162E-11 -.267E+02 -.281E+02 0.000E+00 -.228E+02 0.295E-02 -.957E-07 -.155E-02 -.722E+02 0.179E-05 -.361E+02 0.800E+02 0.426E-12 0.376E+02 -.784E+01 0.847E-21 -.144E+01 -.358E-03 -.931E-07 0.485E-03 0.722E+02 -.179E-05 0.361E+02 -.800E+02 -.317E-12 -.376E+02 0.784E+01 -.847E-21 0.144E+01 0.358E-03 0.931E-07 -.485E-03 0.317E+02 -.124E-05 -.915E+02 -.356E+02 0.237E-12 0.989E+02 0.399E+01 0.000E+00 -.744E+01 0.950E-04 0.548E-07 0.622E-03 -.317E+02 0.124E-05 0.915E+02 0.356E+02 -.255E-12 -.989E+02 -.399E+01 0.000E+00 0.744E+01 -.950E-04 -.548E-07 -.622E-03 -.532E+02 0.271E-05 -.382E+02 0.599E+02 -.283E-12 0.410E+02 -.676E+01 -.847E-21 -.280E+01 -.602E-03 -.874E-08 -.367E-03 0.532E+02 -.271E-05 0.382E+02 -.599E+02 0.354E-12 -.410E+02 0.676E+01 0.847E-21 0.280E+01 0.602E-03 0.874E-08 0.367E-03 0.479E+02 0.987E-06 -.890E+02 -.531E+02 -.429E-12 0.957E+02 0.516E+01 0.000E+00 -.667E+01 0.420E-03 0.516E-08 -.728E-03 -.479E+02 -.987E-06 0.890E+02 0.531E+02 0.669E-12 -.957E+02 -.516E+01 0.000E+00 0.667E+01 -.420E-03 -.516E-08 0.728E-03 -.361E+02 0.275E+02 -.479E+02 0.405E+02 -.295E+02 0.530E+02 -.438E+01 0.196E+01 -.510E+01 -.871E-04 -.185E-03 0.147E-03 0.361E+02 0.275E+02 0.479E+02 -.405E+02 -.295E+02 -.530E+02 0.438E+01 0.196E+01 0.510E+01 0.870E-04 -.185E-03 -.147E-03 0.361E+02 -.275E+02 0.479E+02 -.405E+02 0.295E+02 -.530E+02 0.438E+01 -.196E+01 0.510E+01 0.871E-04 0.185E-03 -.147E-03 -.361E+02 -.275E+02 -.479E+02 0.405E+02 0.295E+02 0.530E+02 -.438E+01 -.196E+01 -.510E+01 -.870E-04 0.185E-03 0.147E-03 0.399E+02 0.656E+02 0.202E+02 -.440E+02 -.718E+02 -.221E+02 0.411E+01 0.613E+01 0.194E+01 -.770E-03 -.260E-03 -.216E-03 -.399E+02 0.656E+02 -.202E+02 0.440E+02 -.718E+02 0.221E+02 -.411E+01 0.613E+01 -.194E+01 0.770E-03 -.260E-03 0.216E-03 -.399E+02 -.656E+02 -.202E+02 0.440E+02 0.718E+02 0.221E+02 -.411E+01 -.613E+01 -.194E+01 0.770E-03 0.260E-03 0.216E-03 0.399E+02 -.656E+02 0.202E+02 -.440E+02 0.718E+02 -.221E+02 0.411E+01 -.613E+01 0.194E+01 -.770E-03 0.260E-03 -.216E-03 -.622E+02 -.178E+02 0.466E+02 0.691E+02 0.174E+02 -.503E+02 -.693E+01 0.444E+00 0.369E+01 -.529E-03 -.264E-03 0.230E-03 0.622E+02 -.178E+02 -.466E+02 -.691E+02 0.174E+02 0.503E+02 0.693E+01 0.444E+00 -.369E+01 0.529E-03 -.264E-03 -.230E-03 0.622E+02 0.178E+02 -.466E+02 -.691E+02 -.174E+02 0.503E+02 0.693E+01 -.444E+00 -.369E+01 0.529E-03 0.264E-03 -.230E-03 -.622E+02 0.178E+02 0.466E+02 0.691E+02 -.174E+02 -.503E+02 -.693E+01 -.444E+00 0.369E+01 -.529E-03 0.264E-03 0.230E-03 -.208E+02 -.457E+02 -.241E+02 0.223E+02 0.493E+02 0.309E+02 -.146E+01 -.358E+01 -.682E+01 -.469E-03 -.258E-03 0.550E-03 0.208E+02 -.457E+02 0.241E+02 -.223E+02 0.493E+02 -.309E+02 0.146E+01 -.358E+01 0.682E+01 0.469E-03 -.258E-03 -.550E-03 0.208E+02 0.457E+02 0.241E+02 -.223E+02 -.493E+02 -.309E+02 0.146E+01 0.358E+01 0.682E+01 0.469E-03 0.258E-03 -.550E-03 -.208E+02 0.457E+02 -.241E+02 0.223E+02 -.493E+02 0.309E+02 -.146E+01 0.358E+01 -.682E+01 -.469E-03 0.258E-03 0.550E-03 -.475E+02 0.225E+02 0.646E+02 0.524E+02 -.219E+02 -.714E+02 -.490E+01 -.621E+00 0.674E+01 -.477E-03 0.248E-03 -.147E-03 0.475E+02 0.225E+02 -.646E+02 -.524E+02 -.219E+02 0.714E+02 0.490E+01 -.621E+00 -.674E+01 0.477E-03 0.247E-03 0.147E-03 0.475E+02 -.225E+02 -.646E+02 -.524E+02 0.219E+02 0.714E+02 0.490E+01 0.621E+00 -.674E+01 0.477E-03 -.248E-03 0.147E-03 -.475E+02 -.225E+02 0.646E+02 0.524E+02 0.219E+02 -.714E+02 -.490E+01 0.621E+00 0.674E+01 -.477E-03 -.247E-03 -.147E-03 -.378E+02 0.561E+02 -.235E+02 0.414E+02 -.608E+02 0.291E+02 -.357E+01 0.467E+01 -.565E+01 -.559E-03 0.362E-03 -.564E-03 0.378E+02 0.561E+02 0.235E+02 -.414E+02 -.608E+02 -.291E+02 0.357E+01 0.467E+01 0.565E+01 0.559E-03 0.362E-03 0.564E-03 0.378E+02 -.561E+02 0.235E+02 -.414E+02 0.608E+02 -.291E+02 0.357E+01 -.467E+01 0.565E+01 0.559E-03 -.362E-03 0.564E-03 -.378E+02 -.561E+02 -.235E+02 0.414E+02 0.608E+02 0.291E+02 -.357E+01 -.467E+01 -.565E+01 -.559E-03 -.362E-03 -.564E-03 -.247E+01 0.800E+02 -.332E+01 0.314E+01 -.876E+02 0.275E+01 -.702E+00 0.764E+01 0.554E+00 -.638E-03 0.440E-04 0.292E-04 0.247E+01 0.800E+02 0.332E+01 -.314E+01 -.876E+02 -.275E+01 0.702E+00 0.764E+01 -.554E+00 0.638E-03 0.439E-04 -.293E-04 0.247E+01 -.800E+02 0.332E+01 -.314E+01 0.876E+02 -.275E+01 0.702E+00 -.764E+01 -.554E+00 0.638E-03 -.440E-04 -.292E-04 -.247E+01 -.800E+02 -.332E+01 0.314E+01 0.876E+02 0.275E+01 -.702E+00 -.764E+01 0.554E+00 -.638E-03 -.439E-04 0.293E-04 0.449E+02 -.104E+02 0.213E+02 -.516E+02 0.121E+02 -.251E+02 0.668E+01 -.175E+01 0.382E+01 -.828E-03 -.109E-03 0.209E-03 -.449E+02 -.104E+02 -.213E+02 0.516E+02 0.121E+02 0.251E+02 -.668E+01 -.175E+01 -.382E+01 0.828E-03 -.109E-03 -.209E-03 -.449E+02 0.104E+02 -.213E+02 0.516E+02 -.121E+02 0.251E+02 -.668E+01 0.175E+01 -.382E+01 0.828E-03 0.109E-03 -.209E-03 0.449E+02 0.104E+02 0.213E+02 -.516E+02 -.121E+02 -.251E+02 0.668E+01 0.175E+01 0.382E+01 -.828E-03 0.109E-03 0.209E-03 -.593E+02 -.201E-05 0.158E+02 0.663E+02 -.928E-13 -.182E+02 -.704E+01 0.000E+00 0.243E+01 -.714E-03 -.268E-07 0.267E-03 0.593E+02 0.201E-05 -.158E+02 -.663E+02 0.847E-13 0.182E+02 0.704E+01 0.000E+00 -.243E+01 0.714E-03 0.268E-07 -.267E-03 0.135E+02 0.232E-07 -.792E+02 -.139E+02 -.597E-12 0.873E+02 0.448E+00 0.000E+00 -.810E+01 -.458E-03 -.626E-07 -.482E-03 -.135E+02 -.232E-07 0.792E+02 0.139E+02 0.524E-12 -.873E+02 -.448E+00 0.000E+00 0.810E+01 0.458E-03 0.626E-07 0.482E-03 ----------------------------------------------------------------------------------------------- -.163E-09 -.133E-09 0.241E-09 0.403E-12 0.205E-12 0.924E-12 0.350E-14 -.888E-15 -.284E-13 0.288E-11 -.226E-10 -.449E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37799 0.00000 3.89515 0.000852 -0.000000 -0.003028 5.49731 0.00000 5.43080 -0.000852 -0.000000 0.003028 2.97179 0.00000 8.76170 0.000693 -0.000000 0.004018 15.90351 0.00000 0.56425 -0.000693 -0.000000 -0.004018 22.86484 4.95146 7.81476 0.002437 0.000539 0.005138 15.74887 4.95146 1.40530 -0.002437 0.000539 -0.005138 5.87966 3.04646 1.45825 -0.002437 -0.000539 -0.005138 12.99564 3.04646 7.86770 0.002437 -0.000539 0.005138 9.43765 0.00000 4.66298 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50305 3.99896 4.68945 0.000000 -0.000000 0.000000 14.37225 3.99896 4.63650 0.000000 -0.000000 0.000000 19.55544 4.00553 2.20735 0.004572 -0.000173 -0.011912 19.05827 4.00553 7.01272 -0.004572 -0.000173 0.011912 9.18907 3.99239 7.06566 -0.004572 0.000173 0.011912 9.68623 3.99239 2.26029 0.004572 0.000173 -0.011912 21.19410 5.28121 4.75895 0.012845 0.016422 -0.004162 17.41962 5.28121 4.46111 -0.012845 0.016422 0.004162 7.55041 2.71671 4.51406 -0.012845 -0.016422 0.004162 11.32489 2.71671 4.81189 0.012845 -0.016422 -0.004162 16.94506 2.72842 9.22501 -0.004599 0.004986 0.000523 21.66865 2.72842 -0.00495 0.004599 0.004986 -0.000523 11.79944 5.26950 0.04800 0.004599 -0.004986 -0.000523 7.07585 5.26950 9.27795 -0.004599 -0.004986 0.000523 3.86392 0.00000 2.54672 -0.002140 -0.000000 0.003557 15.01137 0.00000 6.77923 0.002140 -0.000000 -0.003557 2.23211 0.00000 5.71483 0.002649 -0.000000 0.006316 16.64319 0.00000 3.61112 -0.002649 -0.000000 -0.006316 23.23889 6.21458 1.15834 -0.003791 -0.000756 -0.001822 15.37482 6.21458 8.06173 0.003791 -0.000756 0.001822 5.50561 1.78334 8.11467 0.003791 0.000756 0.001822 13.36968 1.78334 1.21128 -0.003791 0.000756 -0.001822 20.33503 3.85306 8.57569 -0.005591 0.005372 -0.004728 18.27868 3.85306 0.64438 0.005591 0.005372 0.004728 8.40948 4.14486 0.69732 0.005591 -0.005372 0.004728 10.46582 4.14486 8.62863 -0.005591 -0.005372 -0.004728 20.78158 4.15570 3.88833 0.005046 0.015206 0.030070 17.83213 4.15570 5.33174 -0.005046 0.015206 -0.030070 7.96292 3.84222 5.38468 -0.005046 -0.015206 -0.030070 10.91237 3.84222 3.94127 0.005046 -0.015206 0.030070 20.61425 5.12211 6.10538 -0.001345 -0.006200 -0.027220 17.99946 5.12211 3.11469 0.001345 -0.006200 0.027220 8.13025 2.87581 3.16763 0.001345 0.006200 0.027220 10.74504 2.87581 6.15832 -0.001345 0.006200 -0.027220 20.75254 6.58077 4.14354 0.001896 -0.023013 0.015964 17.86117 6.58077 5.07652 -0.001896 -0.023013 -0.015964 7.99196 1.41715 5.12946 -0.001896 0.023013 -0.015964 10.88333 1.41715 4.19649 0.001896 0.023013 0.015964 20.28975 1.43766 8.84707 -0.007503 -0.006078 0.002202 18.32396 1.43766 0.37299 0.007503 -0.006078 -0.002202 8.45475 6.56026 0.42594 0.007503 0.006078 -0.002202 10.42055 6.56026 8.90002 -0.007503 0.006078 0.002202 21.13804 2.92159 1.37829 -0.006294 -0.000857 0.002564 17.47567 2.92159 7.84178 0.006294 -0.000857 -0.002564 7.60647 5.07633 7.89472 0.006294 0.000857 -0.002564 11.26883 5.07633 1.43123 -0.006294 0.000857 0.002564 22.68085 5.35198 4.86117 -0.022902 0.000463 -0.004769 15.93286 5.35198 4.35890 0.022902 0.000463 0.004769 6.06365 2.64595 4.41184 0.022902 -0.000463 0.004769 12.81164 2.64595 4.91411 -0.022902 -0.000463 -0.004769 3.40031 2.68201 0.11487 0.015839 0.000166 0.005966 15.47498 2.68201 9.21108 -0.015839 0.000166 -0.005966 25.34419 5.31591 9.15814 -0.015839 -0.000166 -0.005966 13.26952 5.31591 0.06193 0.015839 -0.000166 0.005966 0.70180 0.00000 1.95797 0.026166 -0.000000 0.035152 18.17349 0.00000 7.36798 -0.026166 -0.000000 -0.035152 9.97206 0.00000 6.61949 -0.000071 -0.000000 -0.006255 8.90324 0.00000 2.70646 0.000071 -0.000000 0.006255 3.60418 2.74873 6.07899 0.005314 -0.004812 0.007985 15.27112 2.74873 3.24696 -0.005314 -0.004812 -0.007985 25.14033 5.24919 3.19402 -0.005314 0.004812 -0.007985 13.47338 5.24919 6.02605 0.005314 0.004812 0.007985 20.26011 5.82048 1.51427 0.006192 -0.003441 0.014590 18.35360 5.82048 7.70580 -0.006192 -0.003441 -0.014590 8.48439 2.17744 7.75874 -0.006192 0.003441 -0.014590 10.39090 2.17744 1.56721 0.006192 0.003441 0.014590 19.74277 2.25311 6.12822 0.007427 0.003079 -0.000095 18.87094 2.25311 3.09185 -0.007427 0.003079 0.000095 9.00174 5.74481 3.14479 -0.007427 -0.003079 0.000095 9.87356 5.74481 6.18116 0.007427 -0.003079 -0.000095 3.59164 2.98257 3.17199 -0.006542 -0.004747 -0.007303 15.28365 2.98257 6.15396 0.006542 -0.004747 0.007303 25.15286 5.01536 6.10102 0.006542 0.004747 0.007303 13.46085 5.01536 3.11905 -0.006542 0.004747 -0.007303 12.23855 0.00000 7.89174 -0.002660 -0.000000 -0.010903 6.63674 0.00000 1.43421 0.002660 -0.000000 0.010903 1.66692 0.00000 2.15216 -0.033654 -0.000000 -0.004724 17.20838 0.00000 7.17379 0.033654 -0.000000 0.004724 0.25284 0.00000 2.82030 0.004595 -0.000000 -0.024851 18.62246 0.00000 6.50565 -0.004595 -0.000000 0.024851 10.88977 0.00000 7.01608 0.008373 -0.000000 0.001717 7.98553 0.00000 2.30987 -0.008373 -0.000000 -0.001717 9.38084 0.00000 7.39067 -0.003832 -0.000000 0.001758 9.49446 0.00000 1.93528 0.003832 -0.000000 -0.001758 4.22967 2.44473 6.80735 -0.001719 0.005488 -0.012077 14.64563 2.44473 2.51861 0.001719 0.005488 0.012077 24.51484 5.55319 2.46566 0.001719 -0.005488 0.012077 14.09887 5.55319 6.75440 -0.001719 -0.005488 -0.012077 3.08283 1.94002 5.83645 -0.004350 0.000576 0.001602 15.79246 1.94002 3.48950 0.004350 0.000576 -0.001602 25.66167 6.05791 3.43656 0.004350 -0.000576 -0.001602 12.95204 6.05791 5.78351 -0.004350 -0.000576 0.001602 21.14204 5.76775 1.07141 0.000806 0.001476 -0.003018 17.47167 5.76775 8.14866 -0.000806 0.001476 0.003018 7.60247 2.23017 8.20160 -0.000806 -0.001476 0.003018 11.27283 2.23017 1.12435 0.000806 -0.001476 -0.003018 20.46537 6.26769 2.37222 -0.005700 -0.001122 -0.006923 18.14834 6.26769 6.84784 0.005700 -0.001122 0.006923 8.27913 1.73023 6.90078 0.005700 0.001122 0.006923 10.59617 1.73023 2.42517 -0.005700 0.001122 -0.006923 20.33502 2.31810 5.35482 -0.001154 0.010295 -0.006581 18.27869 2.31810 3.86525 0.001154 0.010295 0.006581 8.40948 5.67983 3.91819 0.001154 -0.010295 0.006581 10.46582 5.67983 5.40776 -0.001154 -0.010295 -0.006581 20.19487 1.69127 6.79497 0.002840 0.004436 -0.016349 18.41884 1.69127 2.42510 -0.002840 0.004436 0.016349 8.54963 6.30666 2.47804 -0.002840 -0.004436 0.016349 10.32567 6.30666 6.84791 0.002840 -0.004436 -0.016349 3.67437 1.99896 3.09462 0.001061 0.006508 0.001794 15.20093 1.99896 6.23134 -0.001061 0.006508 -0.001794 25.07014 5.99897 6.17839 -0.001061 -0.006508 -0.001794 13.54358 5.99897 3.04167 0.001061 -0.006508 0.001794 22.49115 3.18942 2.58526 0.002261 -0.000058 -0.000261 16.12256 3.18942 6.63481 -0.002261 -0.000058 0.000261 6.25336 4.80851 6.68775 -0.002261 0.000058 0.000261 12.62194 4.80851 2.63820 0.002261 0.000058 -0.000261 13.18677 0.00000 7.59640 0.010262 -0.000000 -0.007220 5.68853 0.00000 1.72956 -0.010262 -0.000000 0.007220 12.21148 0.00000 8.87301 0.008067 -0.000000 0.004115 6.66382 0.00000 0.45294 -0.008067 -0.000000 -0.004115 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2202689917 eV energy without entropy= -689.2202689917 energy(sigma->0) = -689.22026899 d Force = 0.5555919E-03[ 0.296E-03, 0.815E-03] d Energy = 0.5805011E-03-0.249E-04 d Force = 0.3556021E+00[ 0.356E+00, 0.356E+00] d Ewald = 0.6142167E+00-0.259E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2350548E-02 (-0.9317430E-01) number of electron 559.9999945 magnetization augmentation part 35.1035428 magnetization free energy = -0.676512422251E+03 energy without entropy= -0.676512422251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1531012E-02 (-0.2067580E-02) number of electron 559.9999945 magnetization augmentation part 35.1079407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9051 0.9051 free energy = -0.676513953263E+03 energy without entropy= -0.676513953263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.9531195E-04 (-0.6589358E-04) number of electron 559.9999945 magnetization augmentation part 35.1079736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 1.1012 1.5806 free energy = -0.676513857951E+03 energy without entropy= -0.676513857951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1890343E-04 (-0.3323855E-04) number of electron 559.9999945 magnetization augmentation part 35.1072751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3255 2.2013 0.8877 0.8877 free energy = -0.676513839048E+03 energy without entropy= -0.676513839048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1035900E-05 (-0.4588202E-05) number of electron 559.9999945 magnetization augmentation part 35.1072751 magnetization free energy = -0.676513840083E+03 energy without entropy= -0.676513840083E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2705 2 -35.2705 3 -34.8964 4 -34.8964 5 -34.8071 6 -34.8071 7 -34.8071 8 -34.8071 9 -38.9070 10 -38.9277 11 -38.8342 12 -38.8342 13 -38.8339 14 -38.8339 15 -38.8339 16 -38.8339 17 -95.0303 18 -95.0303 19 -95.0303 20 -95.0303 21 -94.6826 22 -94.6826 23 -94.6826 24 -94.6826 25 -93.7599 26 -93.7599 27 -93.2207 28 -93.2207 29 -93.0927 30 -93.0927 31 -93.0927 32 -93.0927 33 -74.2702 34 -74.2702 35 -74.2702 36 -74.2702 37 -74.5586 38 -74.5586 39 -74.5586 40 -74.5586 41 -74.5136 42 -74.5136 43 -74.5136 44 -74.5136 45 -74.7091 46 -74.7091 47 -74.7091 48 -74.7091 49 -74.3950 50 -74.3950 51 -74.3950 52 -74.3950 53 -74.3584 54 -74.3584 55 -74.3584 56 -74.3584 57 -74.5973 58 -74.5973 59 -74.5973 60 -74.5973 61 -74.0126 62 -74.0126 63 -74.0126 64 -74.0126 65 -75.0169 66 -75.0169 67 -74.6883 68 -74.6883 69 -74.9320 70 -74.9320 71 -74.9320 72 -74.9320 73 -74.6885 74 -74.6885 75 -74.6885 76 -74.6885 77 -75.2683 78 -75.2683 79 -75.2683 80 -75.2683 81 -74.9357 82 -74.9357 83 -74.9357 84 -74.9357 85 -74.9313 86 -74.9313 87 -38.5015 88 -38.5015 89 -38.9396 90 -38.9396 91 -37.8295 92 -37.8295 93 -38.7678 94 -38.7678 95 -38.0592 96 -38.0593 97 -38.0592 98 -38.0593 99 -38.3955 100 -38.3956 101 -38.3955 102 -38.3956 103 -38.0900 104 -38.0900 105 -38.0900 106 -38.0900 107 -38.3031 108 -38.3032 109 -38.3031 110 -38.3032 111 -38.9533 112 -38.9532 113 -38.9533 114 -38.9532 115 -38.7789 116 -38.7789 117 -38.7789 118 -38.7789 119 -38.4301 120 -38.4301 121 -38.4301 122 -38.4301 123 -38.2310 124 -38.2310 125 -38.2310 126 -38.2310 127 -38.4193 128 -38.4193 129 -38.5769 130 -38.5769 E-fermi : -0.0457 XC(G=0): -8.6677 alpha+bet : -7.9172 Fermi energy: -0.0456943364 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9945 2.00000 2 -27.9945 2.00000 3 -27.6397 2.00000 4 -27.6396 2.00000 5 -27.5450 2.00000 6 -27.5450 2.00000 7 -27.5387 2.00000 8 -27.5386 2.00000 9 -23.4761 2.00000 10 -23.4666 2.00000 11 -23.4068 2.00000 12 -23.4035 2.00000 13 -23.1141 2.00000 14 -23.1085 2.00000 15 -23.0544 2.00000 16 -23.0495 2.00000 17 -20.0234 2.00000 18 -19.9937 2.00000 19 -19.9523 2.00000 20 -19.9176 2.00000 21 -19.7853 2.00000 22 -19.7647 2.00000 23 -19.7309 2.00000 24 -19.7282 2.00000 25 -19.6838 2.00000 26 -19.6578 2.00000 27 -19.6299 2.00000 28 -19.6276 2.00000 29 -19.5549 2.00000 30 -19.5420 2.00000 31 -19.5376 2.00000 32 -19.5360 2.00000 33 -19.5305 2.00000 34 -19.4954 2.00000 35 -19.4893 2.00000 36 -19.4794 2.00000 37 -19.3115 2.00000 38 -19.2802 2.00000 39 -19.2335 2.00000 40 -19.2314 2.00000 41 -19.2296 2.00000 42 -19.2198 2.00000 43 -19.1945 2.00000 44 -19.1935 2.00000 45 -19.1892 2.00000 46 -19.1743 2.00000 47 -19.1150 2.00000 48 -19.1086 2.00000 49 -19.0856 2.00000 50 -19.0508 2.00000 51 -18.9597 2.00000 52 -18.9232 2.00000 53 -18.9185 2.00000 54 -18.9141 2.00000 55 -18.8767 2.00000 56 -18.8607 2.00000 57 -18.8584 2.00000 58 -18.8572 2.00000 59 -18.8083 2.00000 60 -18.7897 2.00000 61 -18.7525 2.00000 62 -18.7307 2.00000 63 -13.4361 2.00000 64 -13.4346 2.00000 65 -12.8742 2.00000 66 -12.8685 2.00000 67 -12.8120 2.00000 68 -12.8089 2.00000 69 -12.7316 2.00000 70 -12.7292 2.00000 71 -11.5074 2.00000 72 -11.5072 2.00000 73 -11.5000 2.00000 74 -11.4977 2.00000 75 -11.4684 2.00000 76 -11.4684 2.00000 77 -11.1793 2.00000 78 -11.1743 2.00000 79 -11.1540 2.00000 80 -11.1486 2.00000 81 -11.1472 2.00000 82 -11.1431 2.00000 83 -11.1235 2.00000 84 -11.1199 2.00000 85 -11.0946 2.00000 86 -11.0909 2.00000 87 -11.0660 2.00000 88 -11.0619 2.00000 89 -11.0424 2.00000 90 -11.0380 2.00000 91 -11.0362 2.00000 92 -11.0359 2.00000 93 -11.0265 2.00000 94 -11.0245 2.00000 95 -9.4960 2.00000 96 -9.3189 2.00000 97 -9.2900 2.00000 98 -9.1144 2.00000 99 -9.0574 2.00000 100 -8.8164 2.00000 101 -8.8105 2.00000 102 -8.6627 2.00000 103 -8.0886 2.00000 104 -7.9387 2.00000 105 -7.8513 2.00000 106 -7.7103 2.00000 107 -7.6974 2.00000 108 -7.6776 2.00000 109 -7.6466 2.00000 110 -7.6139 2.00000 111 -7.5826 2.00000 112 -7.5115 2.00000 113 -7.4735 2.00000 114 -7.4453 2.00000 115 -7.4356 2.00000 116 -7.4232 2.00000 117 -7.3951 2.00000 118 -7.3321 2.00000 119 -7.3211 2.00000 120 -7.2922 2.00000 121 -7.2460 2.00000 122 -7.1827 2.00000 123 -7.1625 2.00000 124 -7.0663 2.00000 125 -7.0336 2.00000 126 -6.9705 2.00000 127 -6.9604 2.00000 128 -6.8540 2.00000 129 -6.7948 2.00000 130 -6.7428 2.00000 131 -6.6550 2.00000 132 -6.6542 2.00000 133 -6.6426 2.00000 134 -6.5952 2.00000 135 -6.5694 2.00000 136 -6.5289 2.00000 137 -6.3768 2.00000 138 -6.3737 2.00000 139 -6.3360 2.00000 140 -6.2427 2.00000 141 -6.2189 2.00000 142 -6.1964 2.00000 143 -6.0974 2.00000 144 -6.0872 2.00000 145 -5.9362 2.00000 146 -5.9359 2.00000 147 -5.7453 2.00000 148 -5.7032 2.00000 149 -5.3585 2.00000 150 -5.3187 2.00000 151 -5.1844 2.00000 152 -5.1620 2.00000 153 -4.9499 2.00000 154 -4.8661 2.00000 155 -4.8602 2.00000 156 -4.8550 2.00000 157 -4.7779 2.00000 158 -4.6924 2.00000 159 -4.6402 2.00000 160 -4.5958 2.00000 161 -4.5873 2.00000 162 -4.5381 2.00000 163 -4.4472 2.00000 164 -4.4342 2.00000 165 -4.3350 2.00000 166 -4.3036 2.00000 167 -4.1409 2.00000 168 -4.1272 2.00000 169 -3.8310 2.00000 170 -3.7522 2.00000 171 -3.7400 2.00000 172 -3.7129 2.00000 173 -3.6558 2.00000 174 -3.6131 2.00000 175 -3.5427 2.00000 176 -3.5014 2.00000 177 -3.4813 2.00000 178 -3.4546 2.00000 179 -3.4261 2.00000 180 -3.3667 2.00000 181 -3.2758 2.00000 182 -3.2683 2.00000 183 -3.2431 2.00000 184 -3.2306 2.00000 185 -3.2149 2.00000 186 -3.1937 2.00000 187 -3.1883 2.00000 188 -3.1510 2.00000 189 -3.1329 2.00000 190 -3.1023 2.00000 191 -3.0808 2.00000 192 -2.9987 2.00000 193 -2.9846 2.00000 194 -2.9812 2.00000 195 -2.9105 2.00000 196 -2.8674 2.00000 197 -2.8340 2.00000 198 -2.8283 2.00000 199 -2.8227 2.00000 200 -2.7561 2.00000 201 -2.7465 2.00000 202 -2.6922 2.00000 203 -2.5820 2.00000 204 -2.5675 2.00000 205 -2.5563 2.00000 206 -2.5246 2.00000 207 -2.5207 2.00000 208 -2.5013 2.00000 209 -2.3998 2.00000 210 -2.3793 2.00000 211 -2.3265 2.00000 212 -2.2999 2.00000 213 -2.2689 2.00000 214 -2.2461 2.00000 215 -2.2286 2.00000 216 -2.2264 2.00000 217 -2.1550 2.00000 218 -2.1283 2.00000 219 -2.0860 2.00000 220 -2.0153 2.00000 221 -1.9631 2.00000 222 -1.9536 2.00000 223 -1.9091 2.00000 224 -1.7733 2.00000 225 -1.7731 2.00000 226 -1.7516 2.00000 227 -1.7393 2.00000 228 -1.7017 2.00000 229 -1.5929 2.00000 230 -1.5813 2.00000 231 -1.5545 2.00000 232 -1.5424 2.00000 233 -1.5082 2.00000 234 -1.4953 2.00000 235 -1.4092 2.00000 236 -1.3877 2.00000 237 -1.3395 2.00000 238 -1.2837 2.00000 239 -1.2672 2.00000 240 -1.2357 2.00000 241 -1.2259 2.00000 242 -1.2025 2.00000 243 -1.1954 2.00000 244 -1.1953 2.00000 245 -1.1505 2.00000 246 -1.1032 2.00000 247 -1.0963 2.00000 248 -1.0714 2.00000 249 -1.0608 2.00000 250 -1.0577 2.00000 251 -1.0535 2.00000 252 -0.9851 2.00000 253 -0.9777 2.00000 254 -0.9569 2.00000 255 -0.9530 2.00000 256 -0.9223 2.00000 257 -0.9166 2.00000 258 -0.8867 2.00000 259 -0.8823 2.00000 260 -0.8721 2.00000 261 -0.8564 2.00000 262 -0.8549 2.00000 263 -0.8436 2.00000 264 -0.8258 2.00000 265 -0.8128 2.00000 266 -0.8122 2.00000 267 -0.7452 2.00000 268 -0.7341 2.00000 269 -0.7107 2.00000 270 -0.7096 2.00000 271 -0.6632 2.00000 272 -0.6504 2.00000 273 -0.6463 2.00000 274 -0.6446 2.00000 275 -0.5708 2.00000 276 -0.5541 2.00000 277 -0.5368 2.00000 278 -0.5338 2.00000 279 -0.3641 2.00000 280 -0.3483 2.00000 281 4.6538 0.00000 282 5.7870 0.00000 283 6.0032 0.00000 284 6.2827 0.00000 285 6.4010 0.00000 286 6.5945 0.00000 287 6.6353 0.00000 288 6.7215 0.00000 289 6.8778 0.00000 290 6.9321 0.00000 291 7.0831 0.00000 292 7.1340 0.00000 293 7.1464 0.00000 294 7.2171 0.00000 295 7.3174 0.00000 296 7.3221 0.00000 297 7.3689 0.00000 298 7.4143 0.00000 299 7.6110 0.00000 300 7.6626 0.00000 301 7.6723 0.00000 302 7.6955 0.00000 303 7.7762 0.00000 304 7.7779 0.00000 305 7.7848 0.00000 306 7.8132 0.00000 307 7.8245 0.00000 308 7.9057 0.00000 309 7.9357 0.00000 310 7.9918 0.00000 311 8.0119 0.00000 312 8.0126 0.00000 313 8.0262 0.00000 314 8.0827 0.00000 315 8.1368 0.00000 316 8.1403 0.00000 317 8.1475 0.00000 318 8.1754 0.00000 319 8.2018 0.00000 320 8.2653 0.00000 321 8.2665 0.00000 322 8.2829 0.00000 323 8.3344 0.00000 324 8.4262 0.00000 325 8.4301 0.00000 326 8.4350 0.00000 327 8.4642 0.00000 328 8.4979 0.00000 329 8.5254 0.00000 330 8.6127 0.00000 331 8.6612 0.00000 332 8.6802 0.00000 333 8.6864 0.00000 334 8.6866 0.00000 335 8.7461 0.00000 336 8.7665 0.00000 337 8.7940 0.00000 338 8.7962 0.00000 339 8.9271 0.00000 340 8.9319 0.00000 341 8.9330 0.00000 342 8.9536 0.00000 343 8.9845 0.00000 344 9.0072 0.00000 345 9.0414 0.00000 346 9.0482 0.00000 347 9.1199 0.00000 348 9.1646 0.00000 349 9.1781 0.00000 350 9.2014 0.00000 351 9.2112 0.00000 352 9.2614 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9945 2.00000 2 -27.9945 2.00000 3 -27.6396 2.00000 4 -27.6396 2.00000 5 -27.5450 2.00000 6 -27.5450 2.00000 7 -27.5386 2.00000 8 -27.5386 2.00000 9 -23.4754 2.00000 10 -23.4674 2.00000 11 -23.4076 2.00000 12 -23.4027 2.00000 13 -23.1146 2.00000 14 -23.1080 2.00000 15 -23.0538 2.00000 16 -23.0501 2.00000 17 -20.0232 2.00000 18 -19.9941 2.00000 19 -19.9518 2.00000 20 -19.9183 2.00000 21 -19.7834 2.00000 22 -19.7641 2.00000 23 -19.7315 2.00000 24 -19.7298 2.00000 25 -19.6839 2.00000 26 -19.6561 2.00000 27 -19.6304 2.00000 28 -19.6300 2.00000 29 -19.5548 2.00000 30 -19.5447 2.00000 31 -19.5404 2.00000 32 -19.5333 2.00000 33 -19.5266 2.00000 34 -19.4977 2.00000 35 -19.4839 2.00000 36 -19.4827 2.00000 37 -19.3088 2.00000 38 -19.2825 2.00000 39 -19.2373 2.00000 40 -19.2323 2.00000 41 -19.2251 2.00000 42 -19.2217 2.00000 43 -19.1985 2.00000 44 -19.1949 2.00000 45 -19.1841 2.00000 46 -19.1732 2.00000 47 -19.1150 2.00000 48 -19.1094 2.00000 49 -19.0782 2.00000 50 -19.0567 2.00000 51 -18.9593 2.00000 52 -18.9233 2.00000 53 -18.9192 2.00000 54 -18.9143 2.00000 55 -18.8773 2.00000 56 -18.8598 2.00000 57 -18.8583 2.00000 58 -18.8570 2.00000 59 -18.8082 2.00000 60 -18.7897 2.00000 61 -18.7526 2.00000 62 -18.7308 2.00000 63 -13.4354 2.00000 64 -13.4353 2.00000 65 -12.8718 2.00000 66 -12.8711 2.00000 67 -12.8108 2.00000 68 -12.8102 2.00000 69 -12.7305 2.00000 70 -12.7299 2.00000 71 -11.5076 2.00000 72 -11.5072 2.00000 73 -11.4993 2.00000 74 -11.4984 2.00000 75 -11.4685 2.00000 76 -11.4683 2.00000 77 -11.1772 2.00000 78 -11.1770 2.00000 79 -11.1539 2.00000 80 -11.1537 2.00000 81 -11.1418 2.00000 82 -11.1417 2.00000 83 -11.1230 2.00000 84 -11.1227 2.00000 85 -11.0924 2.00000 86 -11.0923 2.00000 87 -11.0639 2.00000 88 -11.0638 2.00000 89 -11.0407 2.00000 90 -11.0403 2.00000 91 -11.0363 2.00000 92 -11.0361 2.00000 93 -11.0254 2.00000 94 -11.0254 2.00000 95 -9.4872 2.00000 96 -9.3394 2.00000 97 -9.2774 2.00000 98 -9.1429 2.00000 99 -9.0043 2.00000 100 -8.8677 2.00000 101 -8.7838 2.00000 102 -8.6656 2.00000 103 -8.0752 2.00000 104 -7.9632 2.00000 105 -7.8532 2.00000 106 -7.6975 2.00000 107 -7.6970 2.00000 108 -7.6755 2.00000 109 -7.6381 2.00000 110 -7.6317 2.00000 111 -7.5519 2.00000 112 -7.5420 2.00000 113 -7.4721 2.00000 114 -7.4308 2.00000 115 -7.4183 2.00000 116 -7.4172 2.00000 117 -7.3758 2.00000 118 -7.3681 2.00000 119 -7.3094 2.00000 120 -7.2991 2.00000 121 -7.2350 2.00000 122 -7.1789 2.00000 123 -7.1548 2.00000 124 -7.0901 2.00000 125 -7.0222 2.00000 126 -6.9936 2.00000 127 -6.9710 2.00000 128 -6.9285 2.00000 129 -6.7464 2.00000 130 -6.7163 2.00000 131 -6.6813 2.00000 132 -6.6519 2.00000 133 -6.6157 2.00000 134 -6.5751 2.00000 135 -6.5613 2.00000 136 -6.5269 2.00000 137 -6.4234 2.00000 138 -6.3467 2.00000 139 -6.3452 2.00000 140 -6.2373 2.00000 141 -6.2290 2.00000 142 -6.1970 2.00000 143 -6.0921 2.00000 144 -6.0897 2.00000 145 -5.9441 2.00000 146 -5.9263 2.00000 147 -5.7361 2.00000 148 -5.7126 2.00000 149 -5.3469 2.00000 150 -5.3262 2.00000 151 -5.2071 2.00000 152 -5.1580 2.00000 153 -4.9178 2.00000 154 -4.9030 2.00000 155 -4.8507 2.00000 156 -4.8004 2.00000 157 -4.7713 2.00000 158 -4.7354 2.00000 159 -4.6148 2.00000 160 -4.5965 2.00000 161 -4.5816 2.00000 162 -4.5621 2.00000 163 -4.4443 2.00000 164 -4.4338 2.00000 165 -4.3303 2.00000 166 -4.3271 2.00000 167 -4.1494 2.00000 168 -4.1222 2.00000 169 -3.8411 2.00000 170 -3.7672 2.00000 171 -3.7198 2.00000 172 -3.7094 2.00000 173 -3.6475 2.00000 174 -3.6180 2.00000 175 -3.5626 2.00000 176 -3.5221 2.00000 177 -3.4694 2.00000 178 -3.4586 2.00000 179 -3.4179 2.00000 180 -3.3845 2.00000 181 -3.2729 2.00000 182 -3.2491 2.00000 183 -3.2351 2.00000 184 -3.2239 2.00000 185 -3.1985 2.00000 186 -3.1816 2.00000 187 -3.1742 2.00000 188 -3.1716 2.00000 189 -3.1391 2.00000 190 -3.1020 2.00000 191 -3.0822 2.00000 192 -2.9960 2.00000 193 -2.9889 2.00000 194 -2.9607 2.00000 195 -2.9271 2.00000 196 -2.8898 2.00000 197 -2.8743 2.00000 198 -2.8246 2.00000 199 -2.7970 2.00000 200 -2.7382 2.00000 201 -2.7174 2.00000 202 -2.7055 2.00000 203 -2.5728 2.00000 204 -2.5607 2.00000 205 -2.5468 2.00000 206 -2.5321 2.00000 207 -2.5225 2.00000 208 -2.5065 2.00000 209 -2.4113 2.00000 210 -2.3744 2.00000 211 -2.3127 2.00000 212 -2.3103 2.00000 213 -2.2646 2.00000 214 -2.2523 2.00000 215 -2.2165 2.00000 216 -2.2104 2.00000 217 -2.1644 2.00000 218 -2.1346 2.00000 219 -2.1198 2.00000 220 -2.0010 2.00000 221 -1.9723 2.00000 222 -1.9481 2.00000 223 -1.8990 2.00000 224 -1.7833 2.00000 225 -1.7799 2.00000 226 -1.7490 2.00000 227 -1.7285 2.00000 228 -1.7181 2.00000 229 -1.5887 2.00000 230 -1.5861 2.00000 231 -1.5401 2.00000 232 -1.5361 2.00000 233 -1.5181 2.00000 234 -1.4648 2.00000 235 -1.4105 2.00000 236 -1.4010 2.00000 237 -1.3388 2.00000 238 -1.2846 2.00000 239 -1.2799 2.00000 240 -1.2299 2.00000 241 -1.2278 2.00000 242 -1.2036 2.00000 243 -1.1946 2.00000 244 -1.1783 2.00000 245 -1.1423 2.00000 246 -1.1240 2.00000 247 -1.1074 2.00000 248 -1.0905 2.00000 249 -1.0591 2.00000 250 -1.0314 2.00000 251 -1.0279 2.00000 252 -1.0188 2.00000 253 -0.9936 2.00000 254 -0.9635 2.00000 255 -0.9372 2.00000 256 -0.9280 2.00000 257 -0.9266 2.00000 258 -0.9010 2.00000 259 -0.8951 2.00000 260 -0.8693 2.00000 261 -0.8634 2.00000 262 -0.8262 2.00000 263 -0.8243 2.00000 264 -0.8033 2.00000 265 -0.7951 2.00000 266 -0.7806 2.00000 267 -0.7732 2.00000 268 -0.7407 2.00000 269 -0.7215 2.00000 270 -0.7211 2.00000 271 -0.6807 2.00000 272 -0.6542 2.00000 273 -0.6533 2.00000 274 -0.6377 2.00000 275 -0.5749 2.00000 276 -0.5630 2.00000 277 -0.5588 2.00000 278 -0.4780 2.00000 279 -0.3729 2.00000 280 -0.3607 2.00000 281 5.0017 0.00000 282 5.1813 0.00000 283 6.1055 0.00000 284 6.1871 0.00000 285 6.4188 0.00000 286 6.6038 0.00000 287 6.6441 0.00000 288 6.7864 0.00000 289 6.9323 0.00000 290 7.0442 0.00000 291 7.1104 0.00000 292 7.2023 0.00000 293 7.2807 0.00000 294 7.2901 0.00000 295 7.3155 0.00000 296 7.3674 0.00000 297 7.3905 0.00000 298 7.4932 0.00000 299 7.5590 0.00000 300 7.5591 0.00000 301 7.6267 0.00000 302 7.6331 0.00000 303 7.7169 0.00000 304 7.7715 0.00000 305 7.7719 0.00000 306 7.8040 0.00000 307 7.8782 0.00000 308 7.9087 0.00000 309 7.9116 0.00000 310 7.9519 0.00000 311 7.9608 0.00000 312 8.0028 0.00000 313 8.0324 0.00000 314 8.0454 0.00000 315 8.0838 0.00000 316 8.0917 0.00000 317 8.1398 0.00000 318 8.1970 0.00000 319 8.2109 0.00000 320 8.2533 0.00000 321 8.3018 0.00000 322 8.3147 0.00000 323 8.3561 0.00000 324 8.3891 0.00000 325 8.4407 0.00000 326 8.4564 0.00000 327 8.4812 0.00000 328 8.4900 0.00000 329 8.5264 0.00000 330 8.5401 0.00000 331 8.5809 0.00000 332 8.6342 0.00000 333 8.6511 0.00000 334 8.7146 0.00000 335 8.7326 0.00000 336 8.8028 0.00000 337 8.8052 0.00000 338 8.8445 0.00000 339 8.8675 0.00000 340 8.9382 0.00000 341 8.9478 0.00000 342 8.9816 0.00000 343 8.9820 0.00000 344 9.0123 0.00000 345 9.0296 0.00000 346 9.0368 0.00000 347 9.1356 0.00000 348 9.1772 0.00000 349 9.1928 0.00000 350 9.2095 0.00000 351 9.2103 0.00000 352 9.2669 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9945 2.00000 2 -27.9945 2.00000 3 -27.6397 2.00000 4 -27.6396 2.00000 5 -27.5450 2.00000 6 -27.5450 2.00000 7 -27.5387 2.00000 8 -27.5386 2.00000 9 -23.4746 2.00000 10 -23.4682 2.00000 11 -23.4085 2.00000 12 -23.4018 2.00000 13 -23.1151 2.00000 14 -23.1074 2.00000 15 -23.0533 2.00000 16 -23.0507 2.00000 17 -20.0238 2.00000 18 -19.9934 2.00000 19 -19.9520 2.00000 20 -19.9180 2.00000 21 -19.7816 2.00000 22 -19.7642 2.00000 23 -19.7331 2.00000 24 -19.7302 2.00000 25 -19.6843 2.00000 26 -19.6545 2.00000 27 -19.6323 2.00000 28 -19.6308 2.00000 29 -19.5544 2.00000 30 -19.5457 2.00000 31 -19.5442 2.00000 32 -19.5302 2.00000 33 -19.5231 2.00000 34 -19.5003 2.00000 35 -19.4840 2.00000 36 -19.4814 2.00000 37 -19.3051 2.00000 38 -19.2847 2.00000 39 -19.2428 2.00000 40 -19.2338 2.00000 41 -19.2230 2.00000 42 -19.2202 2.00000 43 -19.2016 2.00000 44 -19.1943 2.00000 45 -19.1809 2.00000 46 -19.1735 2.00000 47 -19.1202 2.00000 48 -19.1007 2.00000 49 -19.0737 2.00000 50 -19.0638 2.00000 51 -18.9596 2.00000 52 -18.9224 2.00000 53 -18.9195 2.00000 54 -18.9151 2.00000 55 -18.8778 2.00000 56 -18.8591 2.00000 57 -18.8583 2.00000 58 -18.8567 2.00000 59 -18.8081 2.00000 60 -18.7897 2.00000 61 -18.7529 2.00000 62 -18.7308 2.00000 63 -13.4361 2.00000 64 -13.4346 2.00000 65 -12.8739 2.00000 66 -12.8690 2.00000 67 -12.8113 2.00000 68 -12.8092 2.00000 69 -12.7319 2.00000 70 -12.7286 2.00000 71 -11.5080 2.00000 72 -11.5070 2.00000 73 -11.4991 2.00000 74 -11.4986 2.00000 75 -11.4685 2.00000 76 -11.4683 2.00000 77 -11.1791 2.00000 78 -11.1745 2.00000 79 -11.1535 2.00000 80 -11.1495 2.00000 81 -11.1479 2.00000 82 -11.1425 2.00000 83 -11.1244 2.00000 84 -11.1193 2.00000 85 -11.0942 2.00000 86 -11.0920 2.00000 87 -11.0662 2.00000 88 -11.0616 2.00000 89 -11.0429 2.00000 90 -11.0374 2.00000 91 -11.0370 2.00000 92 -11.0354 2.00000 93 -11.0265 2.00000 94 -11.0245 2.00000 95 -9.4953 2.00000 96 -9.3135 2.00000 97 -9.2813 2.00000 98 -9.1296 2.00000 99 -9.0299 2.00000 100 -8.8546 2.00000 101 -8.8454 2.00000 102 -8.6118 2.00000 103 -8.0804 2.00000 104 -7.9520 2.00000 105 -7.8585 2.00000 106 -7.7274 2.00000 107 -7.6931 2.00000 108 -7.6733 2.00000 109 -7.6393 2.00000 110 -7.6148 2.00000 111 -7.6040 2.00000 112 -7.4799 2.00000 113 -7.4496 2.00000 114 -7.4433 2.00000 115 -7.4269 2.00000 116 -7.4174 2.00000 117 -7.3822 2.00000 118 -7.3433 2.00000 119 -7.3066 2.00000 120 -7.2880 2.00000 121 -7.2340 2.00000 122 -7.2097 2.00000 123 -7.1956 2.00000 124 -7.0906 2.00000 125 -7.0269 2.00000 126 -6.9721 2.00000 127 -6.9544 2.00000 128 -6.8863 2.00000 129 -6.8242 2.00000 130 -6.7497 2.00000 131 -6.6445 2.00000 132 -6.6354 2.00000 133 -6.6116 2.00000 134 -6.5663 2.00000 135 -6.5422 2.00000 136 -6.5416 2.00000 137 -6.4217 2.00000 138 -6.3676 2.00000 139 -6.3432 2.00000 140 -6.2339 2.00000 141 -6.2265 2.00000 142 -6.1905 2.00000 143 -6.1012 2.00000 144 -6.0839 2.00000 145 -5.9542 2.00000 146 -5.9142 2.00000 147 -5.7270 2.00000 148 -5.7219 2.00000 149 -5.3756 2.00000 150 -5.2779 2.00000 151 -5.2304 2.00000 152 -5.1546 2.00000 153 -4.9460 2.00000 154 -4.8999 2.00000 155 -4.8126 2.00000 156 -4.7949 2.00000 157 -4.7898 2.00000 158 -4.6890 2.00000 159 -4.6662 2.00000 160 -4.5827 2.00000 161 -4.5686 2.00000 162 -4.5599 2.00000 163 -4.5125 2.00000 164 -4.3760 2.00000 165 -4.3444 2.00000 166 -4.3332 2.00000 167 -4.1545 2.00000 168 -4.1170 2.00000 169 -3.8558 2.00000 170 -3.7431 2.00000 171 -3.7403 2.00000 172 -3.7029 2.00000 173 -3.6499 2.00000 174 -3.6376 2.00000 175 -3.5245 2.00000 176 -3.5118 2.00000 177 -3.4989 2.00000 178 -3.4319 2.00000 179 -3.4110 2.00000 180 -3.4073 2.00000 181 -3.2939 2.00000 182 -3.2706 2.00000 183 -3.2364 2.00000 184 -3.2191 2.00000 185 -3.1987 2.00000 186 -3.1760 2.00000 187 -3.1758 2.00000 188 -3.1594 2.00000 189 -3.1083 2.00000 190 -3.1002 2.00000 191 -3.0909 2.00000 192 -3.0205 2.00000 193 -3.0052 2.00000 194 -2.9475 2.00000 195 -2.9123 2.00000 196 -2.8829 2.00000 197 -2.8577 2.00000 198 -2.8128 2.00000 199 -2.7915 2.00000 200 -2.7381 2.00000 201 -2.7313 2.00000 202 -2.6849 2.00000 203 -2.5829 2.00000 204 -2.5698 2.00000 205 -2.5536 2.00000 206 -2.5406 2.00000 207 -2.5206 2.00000 208 -2.4891 2.00000 209 -2.4238 2.00000 210 -2.3724 2.00000 211 -2.3302 2.00000 212 -2.2773 2.00000 213 -2.2714 2.00000 214 -2.2659 2.00000 215 -2.2045 2.00000 216 -2.2034 2.00000 217 -2.1979 2.00000 218 -2.1113 2.00000 219 -2.0776 2.00000 220 -2.0285 2.00000 221 -1.9582 2.00000 222 -1.9578 2.00000 223 -1.9117 2.00000 224 -1.7948 2.00000 225 -1.7707 2.00000 226 -1.7678 2.00000 227 -1.7487 2.00000 228 -1.7037 2.00000 229 -1.5946 2.00000 230 -1.5706 2.00000 231 -1.5449 2.00000 232 -1.5243 2.00000 233 -1.5230 2.00000 234 -1.4590 2.00000 235 -1.4079 2.00000 236 -1.3958 2.00000 237 -1.3508 2.00000 238 -1.2811 2.00000 239 -1.2712 2.00000 240 -1.2644 2.00000 241 -1.2371 2.00000 242 -1.2076 2.00000 243 -1.1867 2.00000 244 -1.1819 2.00000 245 -1.1402 2.00000 246 -1.1253 2.00000 247 -1.0863 2.00000 248 -1.0767 2.00000 249 -1.0734 2.00000 250 -1.0560 2.00000 251 -1.0207 2.00000 252 -1.0031 2.00000 253 -0.9667 2.00000 254 -0.9648 2.00000 255 -0.9532 2.00000 256 -0.9190 2.00000 257 -0.9146 2.00000 258 -0.8971 2.00000 259 -0.8938 2.00000 260 -0.8894 2.00000 261 -0.8762 2.00000 262 -0.8427 2.00000 263 -0.8393 2.00000 264 -0.8092 2.00000 265 -0.7922 2.00000 266 -0.7719 2.00000 267 -0.7713 2.00000 268 -0.7168 2.00000 269 -0.7155 2.00000 270 -0.7000 2.00000 271 -0.6849 2.00000 272 -0.6751 2.00000 273 -0.6532 2.00000 274 -0.6382 2.00000 275 -0.5854 2.00000 276 -0.5618 2.00000 277 -0.5587 2.00000 278 -0.4873 2.00000 279 -0.3692 2.00000 280 -0.3514 2.00000 281 5.1822 0.00000 282 5.3993 0.00000 283 5.4506 0.00000 284 5.9787 0.00000 285 6.5443 0.00000 286 6.6630 0.00000 287 6.8755 0.00000 288 6.9485 0.00000 289 6.9491 0.00000 290 7.1093 0.00000 291 7.1229 0.00000 292 7.1403 0.00000 293 7.2698 0.00000 294 7.3535 0.00000 295 7.3654 0.00000 296 7.3834 0.00000 297 7.4063 0.00000 298 7.4535 0.00000 299 7.4543 0.00000 300 7.5412 0.00000 301 7.5732 0.00000 302 7.7259 0.00000 303 7.7455 0.00000 304 7.7597 0.00000 305 7.7758 0.00000 306 7.8351 0.00000 307 7.8373 0.00000 308 7.9080 0.00000 309 7.9209 0.00000 310 7.9459 0.00000 311 7.9722 0.00000 312 7.9814 0.00000 313 8.0307 0.00000 314 8.0559 0.00000 315 8.0720 0.00000 316 8.0807 0.00000 317 8.1405 0.00000 318 8.1408 0.00000 319 8.1841 0.00000 320 8.2401 0.00000 321 8.2439 0.00000 322 8.2596 0.00000 323 8.3972 0.00000 324 8.4203 0.00000 325 8.4295 0.00000 326 8.4506 0.00000 327 8.4811 0.00000 328 8.4976 0.00000 329 8.5793 0.00000 330 8.5816 0.00000 331 8.6293 0.00000 332 8.6721 0.00000 333 8.6933 0.00000 334 8.7420 0.00000 335 8.7548 0.00000 336 8.7853 0.00000 337 8.7943 0.00000 338 8.8066 0.00000 339 8.8190 0.00000 340 8.8418 0.00000 341 8.9005 0.00000 342 8.9008 0.00000 343 8.9251 0.00000 344 9.0415 0.00000 345 9.0503 0.00000 346 9.0503 0.00000 347 9.0570 0.00000 348 9.0961 0.00000 349 9.1337 0.00000 350 9.2186 0.00000 351 9.2358 0.00000 352 9.2371 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9945 2.00000 2 -27.9945 2.00000 3 -27.6397 2.00000 4 -27.6396 2.00000 5 -27.5450 2.00000 6 -27.5450 2.00000 7 -27.5387 2.00000 8 -27.5386 2.00000 9 -23.4758 2.00000 10 -23.4663 2.00000 11 -23.4066 2.00000 12 -23.4033 2.00000 13 -23.1143 2.00000 14 -23.1088 2.00000 15 -23.0544 2.00000 16 -23.0497 2.00000 17 -20.0310 2.00000 18 -20.0027 2.00000 19 -19.9452 2.00000 20 -19.9084 2.00000 21 -19.7795 2.00000 22 -19.7720 2.00000 23 -19.7283 2.00000 24 -19.7259 2.00000 25 -19.6782 2.00000 26 -19.6618 2.00000 27 -19.6302 2.00000 28 -19.6269 2.00000 29 -19.5588 2.00000 30 -19.5512 2.00000 31 -19.5413 2.00000 32 -19.5412 2.00000 33 -19.5260 2.00000 34 -19.4882 2.00000 35 -19.4812 2.00000 36 -19.4768 2.00000 37 -19.3075 2.00000 38 -19.2787 2.00000 39 -19.2332 2.00000 40 -19.2313 2.00000 41 -19.2295 2.00000 42 -19.2196 2.00000 43 -19.1975 2.00000 44 -19.1927 2.00000 45 -19.1926 2.00000 46 -19.1620 2.00000 47 -19.1103 2.00000 48 -19.1099 2.00000 49 -19.0932 2.00000 50 -19.0558 2.00000 51 -18.9585 2.00000 52 -18.9256 2.00000 53 -18.9197 2.00000 54 -18.9166 2.00000 55 -18.8769 2.00000 56 -18.8611 2.00000 57 -18.8605 2.00000 58 -18.8583 2.00000 59 -18.8076 2.00000 60 -18.7888 2.00000 61 -18.7524 2.00000 62 -18.7307 2.00000 63 -13.4385 2.00000 64 -13.4380 2.00000 65 -12.8762 2.00000 66 -12.8709 2.00000 67 -12.8021 2.00000 68 -12.8011 2.00000 69 -12.7321 2.00000 70 -12.7279 2.00000 71 -11.5084 2.00000 72 -11.5078 2.00000 73 -11.5001 2.00000 74 -11.4982 2.00000 75 -11.4717 2.00000 76 -11.4711 2.00000 77 -11.1797 2.00000 78 -11.1749 2.00000 79 -11.1545 2.00000 80 -11.1488 2.00000 81 -11.1469 2.00000 82 -11.1430 2.00000 83 -11.1252 2.00000 84 -11.1206 2.00000 85 -11.0944 2.00000 86 -11.0908 2.00000 87 -11.0662 2.00000 88 -11.0616 2.00000 89 -11.0415 2.00000 90 -11.0382 2.00000 91 -11.0377 2.00000 92 -11.0359 2.00000 93 -11.0268 2.00000 94 -11.0241 2.00000 95 -9.4578 2.00000 96 -9.2666 2.00000 97 -9.2491 2.00000 98 -9.0867 2.00000 99 -9.0655 2.00000 100 -8.8838 2.00000 101 -8.8800 2.00000 102 -8.7215 2.00000 103 -8.0529 2.00000 104 -7.9845 2.00000 105 -7.9103 2.00000 106 -7.7075 2.00000 107 -7.7009 2.00000 108 -7.6798 2.00000 109 -7.6431 2.00000 110 -7.6100 2.00000 111 -7.5881 2.00000 112 -7.5011 2.00000 113 -7.4841 2.00000 114 -7.4430 2.00000 115 -7.4296 2.00000 116 -7.4091 2.00000 117 -7.3855 2.00000 118 -7.3313 2.00000 119 -7.2995 2.00000 120 -7.2785 2.00000 121 -7.2746 2.00000 122 -7.1902 2.00000 123 -7.1364 2.00000 124 -7.0873 2.00000 125 -7.0351 2.00000 126 -6.9305 2.00000 127 -6.9133 2.00000 128 -6.9065 2.00000 129 -6.7492 2.00000 130 -6.7277 2.00000 131 -6.6807 2.00000 132 -6.6521 2.00000 133 -6.5948 2.00000 134 -6.5877 2.00000 135 -6.5605 2.00000 136 -6.5164 2.00000 137 -6.4023 2.00000 138 -6.3431 2.00000 139 -6.2830 2.00000 140 -6.2788 2.00000 141 -6.2706 2.00000 142 -6.1617 2.00000 143 -6.1326 2.00000 144 -6.1315 2.00000 145 -5.9448 2.00000 146 -5.9253 2.00000 147 -5.7421 2.00000 148 -5.6996 2.00000 149 -5.3652 2.00000 150 -5.2901 2.00000 151 -5.1635 2.00000 152 -5.1403 2.00000 153 -4.9841 2.00000 154 -4.8848 2.00000 155 -4.8393 2.00000 156 -4.8204 2.00000 157 -4.8003 2.00000 158 -4.6741 2.00000 159 -4.6599 2.00000 160 -4.6178 2.00000 161 -4.5894 2.00000 162 -4.5703 2.00000 163 -4.4718 2.00000 164 -4.3707 2.00000 165 -4.3125 2.00000 166 -4.2737 2.00000 167 -4.2302 2.00000 168 -4.2027 2.00000 169 -3.8196 2.00000 170 -3.8113 2.00000 171 -3.7788 2.00000 172 -3.6677 2.00000 173 -3.6113 2.00000 174 -3.5799 2.00000 175 -3.5111 2.00000 176 -3.4687 2.00000 177 -3.4056 2.00000 178 -3.3666 2.00000 179 -3.3615 2.00000 180 -3.3099 2.00000 181 -3.2970 2.00000 182 -3.2704 2.00000 183 -3.2127 2.00000 184 -3.2012 2.00000 185 -3.2006 2.00000 186 -3.1915 2.00000 187 -3.1551 2.00000 188 -3.1502 2.00000 189 -3.1328 2.00000 190 -3.1224 2.00000 191 -3.0763 2.00000 192 -3.0503 2.00000 193 -3.0464 2.00000 194 -2.9785 2.00000 195 -2.9465 2.00000 196 -2.9222 2.00000 197 -2.8938 2.00000 198 -2.8718 2.00000 199 -2.8104 2.00000 200 -2.7716 2.00000 201 -2.7466 2.00000 202 -2.6689 2.00000 203 -2.6255 2.00000 204 -2.6095 2.00000 205 -2.6063 2.00000 206 -2.5977 2.00000 207 -2.5319 2.00000 208 -2.5177 2.00000 209 -2.3955 2.00000 210 -2.3828 2.00000 211 -2.3306 2.00000 212 -2.3210 2.00000 213 -2.2417 2.00000 214 -2.2404 2.00000 215 -2.2030 2.00000 216 -2.1882 2.00000 217 -2.1474 2.00000 218 -2.0352 2.00000 219 -2.0164 2.00000 220 -2.0094 2.00000 221 -1.9617 2.00000 222 -1.9486 2.00000 223 -1.8677 2.00000 224 -1.7844 2.00000 225 -1.7574 2.00000 226 -1.7535 2.00000 227 -1.7469 2.00000 228 -1.7402 2.00000 229 -1.5646 2.00000 230 -1.5603 2.00000 231 -1.5416 2.00000 232 -1.5401 2.00000 233 -1.5167 2.00000 234 -1.4835 2.00000 235 -1.4324 2.00000 236 -1.4089 2.00000 237 -1.3400 2.00000 238 -1.3102 2.00000 239 -1.2769 2.00000 240 -1.2363 2.00000 241 -1.2102 2.00000 242 -1.1976 2.00000 243 -1.1914 2.00000 244 -1.1865 2.00000 245 -1.1536 2.00000 246 -1.1201 2.00000 247 -1.0889 2.00000 248 -1.0693 2.00000 249 -1.0519 2.00000 250 -1.0443 2.00000 251 -1.0092 2.00000 252 -1.0081 2.00000 253 -0.9837 2.00000 254 -0.9475 2.00000 255 -0.9414 2.00000 256 -0.9321 2.00000 257 -0.9188 2.00000 258 -0.9165 2.00000 259 -0.9008 2.00000 260 -0.8997 2.00000 261 -0.8666 2.00000 262 -0.8641 2.00000 263 -0.8519 2.00000 264 -0.8302 2.00000 265 -0.8115 2.00000 266 -0.7938 2.00000 267 -0.7518 2.00000 268 -0.7508 2.00000 269 -0.7378 2.00000 270 -0.7254 2.00000 271 -0.7246 2.00000 272 -0.6595 2.00000 273 -0.6482 2.00000 274 -0.6452 2.00000 275 -0.5722 2.00000 276 -0.5605 2.00000 277 -0.5522 2.00000 278 -0.5278 2.00000 279 -0.3675 2.00000 280 -0.3406 2.00000 281 5.2188 0.00000 282 5.4701 0.00000 283 6.2259 0.00000 284 6.2276 0.00000 285 6.3532 0.00000 286 6.4400 0.00000 287 6.5634 0.00000 288 6.7773 0.00000 289 6.7969 0.00000 290 6.8821 0.00000 291 7.0306 0.00000 292 7.0681 0.00000 293 7.1264 0.00000 294 7.1431 0.00000 295 7.2681 0.00000 296 7.3230 0.00000 297 7.3325 0.00000 298 7.3572 0.00000 299 7.3700 0.00000 300 7.5991 0.00000 301 7.6144 0.00000 302 7.6348 0.00000 303 7.7335 0.00000 304 7.7666 0.00000 305 7.7804 0.00000 306 7.8318 0.00000 307 7.8703 0.00000 308 7.9320 0.00000 309 7.9546 0.00000 310 8.0255 0.00000 311 8.0372 0.00000 312 8.0490 0.00000 313 8.0780 0.00000 314 8.0816 0.00000 315 8.1181 0.00000 316 8.1748 0.00000 317 8.2234 0.00000 318 8.2478 0.00000 319 8.2486 0.00000 320 8.2860 0.00000 321 8.3149 0.00000 322 8.3875 0.00000 323 8.3973 0.00000 324 8.4127 0.00000 325 8.4988 0.00000 326 8.5176 0.00000 327 8.5326 0.00000 328 8.5488 0.00000 329 8.5518 0.00000 330 8.5769 0.00000 331 8.5918 0.00000 332 8.7485 0.00000 333 8.7561 0.00000 334 8.7589 0.00000 335 8.7920 0.00000 336 8.7952 0.00000 337 8.8301 0.00000 338 8.8805 0.00000 339 8.8819 0.00000 340 8.9096 0.00000 341 8.9138 0.00000 342 8.9327 0.00000 343 8.9815 0.00000 344 8.9927 0.00000 345 9.0525 0.00000 346 9.0887 0.00000 347 9.0996 0.00000 348 9.1300 0.00000 349 9.1315 0.00000 350 9.1346 0.00000 351 9.2362 0.00000 352 9.2809 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9945 2.00000 2 -27.9945 2.00000 3 -27.6396 2.00000 4 -27.6396 2.00000 5 -27.5450 2.00000 6 -27.5450 2.00000 7 -27.5387 2.00000 8 -27.5387 2.00000 9 -23.4751 2.00000 10 -23.4671 2.00000 11 -23.4075 2.00000 12 -23.4025 2.00000 13 -23.1149 2.00000 14 -23.1083 2.00000 15 -23.0539 2.00000 16 -23.0503 2.00000 17 -20.0308 2.00000 18 -20.0031 2.00000 19 -19.9452 2.00000 20 -19.9089 2.00000 21 -19.7776 2.00000 22 -19.7711 2.00000 23 -19.7291 2.00000 24 -19.7284 2.00000 25 -19.6768 2.00000 26 -19.6624 2.00000 27 -19.6302 2.00000 28 -19.6286 2.00000 29 -19.5605 2.00000 30 -19.5504 2.00000 31 -19.5416 2.00000 32 -19.5410 2.00000 33 -19.5244 2.00000 34 -19.4887 2.00000 35 -19.4848 2.00000 36 -19.4733 2.00000 37 -19.3041 2.00000 38 -19.2818 2.00000 39 -19.2372 2.00000 40 -19.2316 2.00000 41 -19.2252 2.00000 42 -19.2212 2.00000 43 -19.2007 2.00000 44 -19.1938 2.00000 45 -19.1882 2.00000 46 -19.1634 2.00000 47 -19.1154 2.00000 48 -19.1050 2.00000 49 -19.0851 2.00000 50 -19.0616 2.00000 51 -18.9599 2.00000 52 -18.9258 2.00000 53 -18.9188 2.00000 54 -18.9169 2.00000 55 -18.8774 2.00000 56 -18.8618 2.00000 57 -18.8600 2.00000 58 -18.8573 2.00000 59 -18.8076 2.00000 60 -18.7890 2.00000 61 -18.7525 2.00000 62 -18.7308 2.00000 63 -13.4384 2.00000 64 -13.4380 2.00000 65 -12.8738 2.00000 66 -12.8734 2.00000 67 -12.8019 2.00000 68 -12.8012 2.00000 69 -12.7299 2.00000 70 -12.7298 2.00000 71 -11.5084 2.00000 72 -11.5080 2.00000 73 -11.4995 2.00000 74 -11.4987 2.00000 75 -11.4715 2.00000 76 -11.4712 2.00000 77 -11.1776 2.00000 78 -11.1776 2.00000 79 -11.1540 2.00000 80 -11.1536 2.00000 81 -11.1419 2.00000 82 -11.1418 2.00000 83 -11.1243 2.00000 84 -11.1240 2.00000 85 -11.0923 2.00000 86 -11.0923 2.00000 87 -11.0639 2.00000 88 -11.0638 2.00000 89 -11.0400 2.00000 90 -11.0398 2.00000 91 -11.0371 2.00000 92 -11.0370 2.00000 93 -11.0254 2.00000 94 -11.0252 2.00000 95 -9.4581 2.00000 96 -9.2659 2.00000 97 -9.2472 2.00000 98 -9.0825 2.00000 99 -9.0649 2.00000 100 -8.8943 2.00000 101 -8.8804 2.00000 102 -8.7175 2.00000 103 -8.0509 2.00000 104 -7.9874 2.00000 105 -7.9083 2.00000 106 -7.7133 2.00000 107 -7.7108 2.00000 108 -7.6630 2.00000 109 -7.6420 2.00000 110 -7.6077 2.00000 111 -7.5638 2.00000 112 -7.5589 2.00000 113 -7.5025 2.00000 114 -7.4297 2.00000 115 -7.4087 2.00000 116 -7.3832 2.00000 117 -7.3708 2.00000 118 -7.3541 2.00000 119 -7.2919 2.00000 120 -7.2743 2.00000 121 -7.2671 2.00000 122 -7.1951 2.00000 123 -7.1488 2.00000 124 -7.0852 2.00000 125 -7.0571 2.00000 126 -6.9221 2.00000 127 -6.9026 2.00000 128 -6.8951 2.00000 129 -6.7674 2.00000 130 -6.7345 2.00000 131 -6.6883 2.00000 132 -6.6784 2.00000 133 -6.5846 2.00000 134 -6.5599 2.00000 135 -6.5532 2.00000 136 -6.5432 2.00000 137 -6.3841 2.00000 138 -6.3069 2.00000 139 -6.3045 2.00000 140 -6.2890 2.00000 141 -6.2671 2.00000 142 -6.1539 2.00000 143 -6.1492 2.00000 144 -6.1312 2.00000 145 -5.9397 2.00000 146 -5.9289 2.00000 147 -5.7295 2.00000 148 -5.7134 2.00000 149 -5.3396 2.00000 150 -5.3004 2.00000 151 -5.1689 2.00000 152 -5.1613 2.00000 153 -4.9379 2.00000 154 -4.9375 2.00000 155 -4.8294 2.00000 156 -4.8024 2.00000 157 -4.7664 2.00000 158 -4.7372 2.00000 159 -4.6252 2.00000 160 -4.6052 2.00000 161 -4.6046 2.00000 162 -4.5773 2.00000 163 -4.4336 2.00000 164 -4.4235 2.00000 165 -4.3112 2.00000 166 -4.2807 2.00000 167 -4.2357 2.00000 168 -4.1968 2.00000 169 -3.8242 2.00000 170 -3.8158 2.00000 171 -3.7724 2.00000 172 -3.6553 2.00000 173 -3.5999 2.00000 174 -3.5982 2.00000 175 -3.5210 2.00000 176 -3.4547 2.00000 177 -3.3874 2.00000 178 -3.3591 2.00000 179 -3.3530 2.00000 180 -3.3393 2.00000 181 -3.3160 2.00000 182 -3.2537 2.00000 183 -3.2318 2.00000 184 -3.2172 2.00000 185 -3.1941 2.00000 186 -3.1817 2.00000 187 -3.1694 2.00000 188 -3.1343 2.00000 189 -3.1216 2.00000 190 -3.1078 2.00000 191 -3.0744 2.00000 192 -3.0622 2.00000 193 -3.0394 2.00000 194 -2.9639 2.00000 195 -2.9393 2.00000 196 -2.9205 2.00000 197 -2.8789 2.00000 198 -2.8661 2.00000 199 -2.7840 2.00000 200 -2.7785 2.00000 201 -2.7446 2.00000 202 -2.7378 2.00000 203 -2.6295 2.00000 204 -2.6253 2.00000 205 -2.6024 2.00000 206 -2.5792 2.00000 207 -2.5334 2.00000 208 -2.5235 2.00000 209 -2.3880 2.00000 210 -2.3558 2.00000 211 -2.3309 2.00000 212 -2.3163 2.00000 213 -2.2558 2.00000 214 -2.2483 2.00000 215 -2.1867 2.00000 216 -2.1792 2.00000 217 -2.1662 2.00000 218 -2.0509 2.00000 219 -2.0442 2.00000 220 -1.9758 2.00000 221 -1.9576 2.00000 222 -1.9534 2.00000 223 -1.8746 2.00000 224 -1.7756 2.00000 225 -1.7718 2.00000 226 -1.7631 2.00000 227 -1.7538 2.00000 228 -1.7406 2.00000 229 -1.5697 2.00000 230 -1.5533 2.00000 231 -1.5465 2.00000 232 -1.5362 2.00000 233 -1.4921 2.00000 234 -1.4784 2.00000 235 -1.4368 2.00000 236 -1.4016 2.00000 237 -1.3436 2.00000 238 -1.3211 2.00000 239 -1.2756 2.00000 240 -1.2309 2.00000 241 -1.2098 2.00000 242 -1.2010 2.00000 243 -1.1909 2.00000 244 -1.1890 2.00000 245 -1.1354 2.00000 246 -1.1350 2.00000 247 -1.1010 2.00000 248 -1.0614 2.00000 249 -1.0587 2.00000 250 -1.0346 2.00000 251 -1.0092 2.00000 252 -0.9984 2.00000 253 -0.9932 2.00000 254 -0.9888 2.00000 255 -0.9462 2.00000 256 -0.9384 2.00000 257 -0.9118 2.00000 258 -0.9053 2.00000 259 -0.9009 2.00000 260 -0.8866 2.00000 261 -0.8570 2.00000 262 -0.8452 2.00000 263 -0.8259 2.00000 264 -0.8170 2.00000 265 -0.8028 2.00000 266 -0.7928 2.00000 267 -0.7871 2.00000 268 -0.7601 2.00000 269 -0.7270 2.00000 270 -0.7255 2.00000 271 -0.7166 2.00000 272 -0.6774 2.00000 273 -0.6537 2.00000 274 -0.6474 2.00000 275 -0.5940 2.00000 276 -0.5765 2.00000 277 -0.5616 2.00000 278 -0.4742 2.00000 279 -0.3687 2.00000 280 -0.3587 2.00000 281 5.3879 0.00000 282 5.7026 0.00000 283 5.7987 0.00000 284 5.8773 0.00000 285 6.4063 0.00000 286 6.4770 0.00000 287 6.6166 0.00000 288 6.7493 0.00000 289 6.7608 0.00000 290 6.9043 0.00000 291 7.0980 0.00000 292 7.0999 0.00000 293 7.1677 0.00000 294 7.2745 0.00000 295 7.2984 0.00000 296 7.3738 0.00000 297 7.3755 0.00000 298 7.4662 0.00000 299 7.5036 0.00000 300 7.5189 0.00000 301 7.5897 0.00000 302 7.6457 0.00000 303 7.6563 0.00000 304 7.7954 0.00000 305 7.8204 0.00000 306 7.8361 0.00000 307 7.8767 0.00000 308 7.9179 0.00000 309 7.9186 0.00000 310 7.9551 0.00000 311 8.0189 0.00000 312 8.0336 0.00000 313 8.0647 0.00000 314 8.1059 0.00000 315 8.1262 0.00000 316 8.1631 0.00000 317 8.1959 0.00000 318 8.2079 0.00000 319 8.2532 0.00000 320 8.2579 0.00000 321 8.3750 0.00000 322 8.3769 0.00000 323 8.4080 0.00000 324 8.4219 0.00000 325 8.4603 0.00000 326 8.4698 0.00000 327 8.5043 0.00000 328 8.5258 0.00000 329 8.5466 0.00000 330 8.5756 0.00000 331 8.6252 0.00000 332 8.6331 0.00000 333 8.6809 0.00000 334 8.7089 0.00000 335 8.7641 0.00000 336 8.7828 0.00000 337 8.8140 0.00000 338 8.8152 0.00000 339 8.8517 0.00000 340 8.9293 0.00000 341 8.9436 0.00000 342 8.9923 0.00000 343 9.0399 0.00000 344 9.0437 0.00000 345 9.0925 0.00000 346 9.1022 0.00000 347 9.1538 0.00000 348 9.1549 0.00000 349 9.1712 0.00000 350 9.1852 0.00000 351 9.1990 0.00000 352 9.2800 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9945 2.00000 2 -27.9945 2.00000 3 -27.6397 2.00000 4 -27.6396 2.00000 5 -27.5450 2.00000 6 -27.5450 2.00000 7 -27.5387 2.00000 8 -27.5386 2.00000 9 -23.4743 2.00000 10 -23.4679 2.00000 11 -23.4084 2.00000 12 -23.4017 2.00000 13 -23.1154 2.00000 14 -23.1077 2.00000 15 -23.0534 2.00000 16 -23.0508 2.00000 17 -20.0315 2.00000 18 -20.0023 2.00000 19 -19.9455 2.00000 20 -19.9084 2.00000 21 -19.7758 2.00000 22 -19.7717 2.00000 23 -19.7322 2.00000 24 -19.7281 2.00000 25 -19.6744 2.00000 26 -19.6630 2.00000 27 -19.6304 2.00000 28 -19.6295 2.00000 29 -19.5601 2.00000 30 -19.5514 2.00000 31 -19.5459 2.00000 32 -19.5354 2.00000 33 -19.5241 2.00000 34 -19.4922 2.00000 35 -19.4848 2.00000 36 -19.4709 2.00000 37 -19.3001 2.00000 38 -19.2841 2.00000 39 -19.2427 2.00000 40 -19.2325 2.00000 41 -19.2222 2.00000 42 -19.2203 2.00000 43 -19.2037 2.00000 44 -19.1924 2.00000 45 -19.1859 2.00000 46 -19.1653 2.00000 47 -19.1196 2.00000 48 -19.0957 2.00000 49 -19.0823 2.00000 50 -19.0671 2.00000 51 -18.9593 2.00000 52 -18.9258 2.00000 53 -18.9198 2.00000 54 -18.9174 2.00000 55 -18.8781 2.00000 56 -18.8624 2.00000 57 -18.8588 2.00000 58 -18.8567 2.00000 59 -18.8074 2.00000 60 -18.7891 2.00000 61 -18.7526 2.00000 62 -18.7309 2.00000 63 -13.4388 2.00000 64 -13.4376 2.00000 65 -12.8758 2.00000 66 -12.8714 2.00000 67 -12.8028 2.00000 68 -12.8001 2.00000 69 -12.7321 2.00000 70 -12.7277 2.00000 71 -11.5084 2.00000 72 -11.5082 2.00000 73 -11.5009 2.00000 74 -11.4974 2.00000 75 -11.4715 2.00000 76 -11.4713 2.00000 77 -11.1796 2.00000 78 -11.1750 2.00000 79 -11.1541 2.00000 80 -11.1497 2.00000 81 -11.1476 2.00000 82 -11.1424 2.00000 83 -11.1262 2.00000 84 -11.1200 2.00000 85 -11.0940 2.00000 86 -11.0918 2.00000 87 -11.0665 2.00000 88 -11.0612 2.00000 89 -11.0417 2.00000 90 -11.0384 2.00000 91 -11.0378 2.00000 92 -11.0356 2.00000 93 -11.0268 2.00000 94 -11.0239 2.00000 95 -9.4582 2.00000 96 -9.2642 2.00000 97 -9.2448 2.00000 98 -9.0741 2.00000 99 -9.0712 2.00000 100 -8.8957 2.00000 101 -8.8893 2.00000 102 -8.7127 2.00000 103 -8.0538 2.00000 104 -7.9835 2.00000 105 -7.9071 2.00000 106 -7.7320 2.00000 107 -7.6961 2.00000 108 -7.6735 2.00000 109 -7.6383 2.00000 110 -7.6028 2.00000 111 -7.5997 2.00000 112 -7.5018 2.00000 113 -7.4931 2.00000 114 -7.4382 2.00000 115 -7.4301 2.00000 116 -7.3925 2.00000 117 -7.3778 2.00000 118 -7.3173 2.00000 119 -7.2877 2.00000 120 -7.2843 2.00000 121 -7.2675 2.00000 122 -7.1817 2.00000 123 -7.1748 2.00000 124 -7.1045 2.00000 125 -7.0331 2.00000 126 -6.9120 2.00000 127 -6.8995 2.00000 128 -6.8908 2.00000 129 -6.7859 2.00000 130 -6.7559 2.00000 131 -6.6727 2.00000 132 -6.6354 2.00000 133 -6.6304 2.00000 134 -6.6258 2.00000 135 -6.5285 2.00000 136 -6.5067 2.00000 137 -6.3662 2.00000 138 -6.3088 2.00000 139 -6.3051 2.00000 140 -6.2880 2.00000 141 -6.2660 2.00000 142 -6.1795 2.00000 143 -6.1307 2.00000 144 -6.1304 2.00000 145 -5.9553 2.00000 146 -5.9089 2.00000 147 -5.7300 2.00000 148 -5.7206 2.00000 149 -5.3514 2.00000 150 -5.2432 2.00000 151 -5.2086 2.00000 152 -5.1574 2.00000 153 -4.9616 2.00000 154 -4.9301 2.00000 155 -4.8258 2.00000 156 -4.8193 2.00000 157 -4.7854 2.00000 158 -4.6695 2.00000 159 -4.6443 2.00000 160 -4.6030 2.00000 161 -4.5932 2.00000 162 -4.5830 2.00000 163 -4.4769 2.00000 164 -4.4073 2.00000 165 -4.3053 2.00000 166 -4.2888 2.00000 167 -4.2321 2.00000 168 -4.2019 2.00000 169 -3.8171 2.00000 170 -3.8158 2.00000 171 -3.7851 2.00000 172 -3.6506 2.00000 173 -3.6198 2.00000 174 -3.5825 2.00000 175 -3.4880 2.00000 176 -3.4466 2.00000 177 -3.3903 2.00000 178 -3.3755 2.00000 179 -3.3503 2.00000 180 -3.3327 2.00000 181 -3.3082 2.00000 182 -3.2780 2.00000 183 -3.2392 2.00000 184 -3.2141 2.00000 185 -3.1830 2.00000 186 -3.1701 2.00000 187 -3.1619 2.00000 188 -3.1217 2.00000 189 -3.1176 2.00000 190 -3.1043 2.00000 191 -3.0923 2.00000 192 -3.0606 2.00000 193 -3.0351 2.00000 194 -2.9913 2.00000 195 -2.9555 2.00000 196 -2.9415 2.00000 197 -2.8740 2.00000 198 -2.8356 2.00000 199 -2.7941 2.00000 200 -2.7664 2.00000 201 -2.7354 2.00000 202 -2.7262 2.00000 203 -2.6349 2.00000 204 -2.6250 2.00000 205 -2.6087 2.00000 206 -2.5667 2.00000 207 -2.5284 2.00000 208 -2.5151 2.00000 209 -2.4257 2.00000 210 -2.3445 2.00000 211 -2.3230 2.00000 212 -2.3120 2.00000 213 -2.2706 2.00000 214 -2.2409 2.00000 215 -2.1973 2.00000 216 -2.1671 2.00000 217 -2.1617 2.00000 218 -2.0639 2.00000 219 -2.0064 2.00000 220 -1.9984 2.00000 221 -1.9684 2.00000 222 -1.9635 2.00000 223 -1.8778 2.00000 224 -1.7913 2.00000 225 -1.7667 2.00000 226 -1.7662 2.00000 227 -1.7576 2.00000 228 -1.7421 2.00000 229 -1.5651 2.00000 230 -1.5500 2.00000 231 -1.5449 2.00000 232 -1.5363 2.00000 233 -1.4796 2.00000 234 -1.4765 2.00000 235 -1.4281 2.00000 236 -1.3982 2.00000 237 -1.3455 2.00000 238 -1.3088 2.00000 239 -1.2657 2.00000 240 -1.2640 2.00000 241 -1.2270 2.00000 242 -1.2257 2.00000 243 -1.1885 2.00000 244 -1.1856 2.00000 245 -1.1600 2.00000 246 -1.1399 2.00000 247 -1.0852 2.00000 248 -1.0728 2.00000 249 -1.0512 2.00000 250 -1.0186 2.00000 251 -1.0166 2.00000 252 -0.9965 2.00000 253 -0.9643 2.00000 254 -0.9490 2.00000 255 -0.9328 2.00000 256 -0.9245 2.00000 257 -0.9234 2.00000 258 -0.9179 2.00000 259 -0.8936 2.00000 260 -0.8727 2.00000 261 -0.8670 2.00000 262 -0.8667 2.00000 263 -0.8608 2.00000 264 -0.8246 2.00000 265 -0.8214 2.00000 266 -0.7824 2.00000 267 -0.7621 2.00000 268 -0.7350 2.00000 269 -0.7327 2.00000 270 -0.7206 2.00000 271 -0.7148 2.00000 272 -0.6823 2.00000 273 -0.6517 2.00000 274 -0.6510 2.00000 275 -0.6094 2.00000 276 -0.5922 2.00000 277 -0.5543 2.00000 278 -0.4830 2.00000 279 -0.3580 2.00000 280 -0.3552 2.00000 281 5.4727 0.00000 282 5.7273 0.00000 283 5.9513 0.00000 284 5.9905 0.00000 285 6.0532 0.00000 286 6.2265 0.00000 287 6.3550 0.00000 288 6.7213 0.00000 289 7.0034 0.00000 290 7.0152 0.00000 291 7.1585 0.00000 292 7.2192 0.00000 293 7.2350 0.00000 294 7.2834 0.00000 295 7.3367 0.00000 296 7.3841 0.00000 297 7.3951 0.00000 298 7.3955 0.00000 299 7.4590 0.00000 300 7.5866 0.00000 301 7.6235 0.00000 302 7.6625 0.00000 303 7.7526 0.00000 304 7.7602 0.00000 305 7.7783 0.00000 306 7.8381 0.00000 307 7.8885 0.00000 308 7.8901 0.00000 309 7.9105 0.00000 310 7.9906 0.00000 311 8.0048 0.00000 312 8.0530 0.00000 313 8.0793 0.00000 314 8.1216 0.00000 315 8.1432 0.00000 316 8.1544 0.00000 317 8.1557 0.00000 318 8.2098 0.00000 319 8.2331 0.00000 320 8.2709 0.00000 321 8.3008 0.00000 322 8.3357 0.00000 323 8.3672 0.00000 324 8.3692 0.00000 325 8.4228 0.00000 326 8.4409 0.00000 327 8.4636 0.00000 328 8.5487 0.00000 329 8.5675 0.00000 330 8.6140 0.00000 331 8.6239 0.00000 332 8.6748 0.00000 333 8.7120 0.00000 334 8.7695 0.00000 335 8.7701 0.00000 336 8.7837 0.00000 337 8.7983 0.00000 338 8.8667 0.00000 339 8.8681 0.00000 340 8.8817 0.00000 341 8.9123 0.00000 342 8.9158 0.00000 343 8.9480 0.00000 344 9.0517 0.00000 345 9.0521 0.00000 346 9.0980 0.00000 347 9.1817 0.00000 348 9.2071 0.00000 349 9.2216 0.00000 350 9.2317 0.00000 351 9.2583 0.00000 352 9.2714 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.150 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.150 -2.159 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.728 0.000 -0.000 -16.482 0.000 -0.000 -0.001 -0.001 0.000 -16.731 0.001 0.000 -16.485 0.001 -0.001 -0.001 -0.000 0.001 -16.729 -0.000 0.001 -16.484 0.000 0.000 -16.482 0.000 -0.000 -16.233 0.000 -0.000 -0.001 -0.001 0.000 -16.485 0.001 0.000 -16.235 0.001 -0.001 -0.001 -0.000 0.001 -16.484 -0.000 0.001 -16.234 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.017 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.086 0.016 0.000 -0.074 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.386 0.000 0.000 -1.358 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.017 0.086 0.000 3.228 -0.002 0.000 -1.235 0.010 0.000 0.000 0.033 -0.013 -0.005 -0.026 0.016 0.000 -0.002 3.329 0.000 0.010 -1.318 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.358 0.000 0.000 1.342 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.074 0.000 -1.235 0.010 0.000 1.250 -0.019 0.000 0.000 -0.027 0.014 0.005 0.026 -0.002 0.000 0.010 -1.318 0.000 -0.019 1.318 0.000 0.000 0.014 0.009 0.011 0.000 0.000 0.035 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2996794 Edisp (eV): -12.70625 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.39219 1160.39219 1160.39219 Ewald -5421.12718 -8322.76313 -7300.23057 -0.00000 0.00000 408.38797 Hartree 5833.45695 3876.16781 4328.65094 0.00001 0.00003 270.99618 E(xc) -2509.70004 -2514.22351 -2510.98136 0.00014 0.00002 1.25519 Local -8702.59045 -4051.23668 -5323.35291 0.00176 -0.00003 -655.07922 n-local -688.30366 -696.63793 -688.37579 -0.01451 -0.00006 -1.75507 augment 157.28967 170.29631 156.17283 -0.00172 -0.00007 -0.74773 Kinetic 10184.45870 10392.61900 10191.17964 0.06262 0.00105 -23.40771 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.81327 -14.87552 -13.56364 -0.00000 0.00000 0.31451 ------------------------------------------------------------------------------------- Total 0.06291 -0.26147 -0.10868 0.00000 0.00000 -0.03587 in kB 0.06773 -0.28152 -0.11701 0.00000 0.00000 -0.03862 external pressure = -0.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.06 direct lattice vectors reciprocal lattice vectors 19.734866439 0.000000000 -0.106142124 0.050696689 -0.062515574 0.004638886 9.867433220 7.998007061 -0.053071062 0.000000000 0.125031147 0.000000000 -0.863082344 0.000000000 9.432312112 0.000570492 0.000000000 0.106070746 length of vectors 19.735151875 12.701857023 9.471716999 0.080621774 0.125031147 0.106072280 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.141E-04 0.500E+02 0.127E+03 0.166E-10 -.505E+02 0.589E+00 0.000E+00 0.499E+00 -.365E-02 0.138E-07 -.280E-02 0.128E+03 -.141E-04 -.500E+02 -.127E+03 -.666E-11 0.505E+02 -.589E+00 0.000E+00 -.499E+00 0.365E-02 -.138E-07 0.280E-02 -.134E+03 -.302E-05 0.580E+02 0.133E+03 -.962E-11 -.583E+02 0.687E+00 0.000E+00 0.197E+00 -.462E-03 0.305E-06 0.397E-02 0.134E+03 0.302E-05 -.580E+02 -.133E+03 0.991E-11 0.583E+02 -.687E+00 0.000E+00 -.197E+00 0.462E-03 -.305E-06 -.397E-02 -.355E+02 -.765E+02 -.650E+02 0.350E+02 0.759E+02 0.656E+02 0.482E+00 0.584E+00 -.455E+00 -.412E-02 0.408E-03 -.484E-02 0.355E+02 -.765E+02 0.650E+02 -.350E+02 0.759E+02 -.656E+02 -.482E+00 0.584E+00 0.455E+00 0.412E-02 0.408E-03 0.484E-02 0.355E+02 0.765E+02 0.650E+02 -.350E+02 -.759E+02 -.656E+02 -.482E+00 -.584E+00 0.455E+00 0.412E-02 -.408E-03 0.484E-02 -.355E+02 0.765E+02 -.650E+02 0.350E+02 -.759E+02 0.656E+02 0.482E+00 -.584E+00 -.455E+00 -.412E-02 -.408E-03 -.484E-02 -.709E-12 -.545E-13 -.213E-11 0.246E-11 -.790E-11 -.241E-11 -.170E-27 0.000E+00 0.316E-29 0.413E-12 0.569E-12 -.837E-12 0.494E-13 0.877E-13 0.350E-13 -.252E-11 0.505E-13 -.414E-11 0.177E-27 0.000E+00 0.000E+00 -.306E-12 0.804E-12 -.908E-12 -.576E-13 -.508E-13 -.328E-13 0.439E-12 -.131E-11 0.372E-12 0.252E-27 0.000E+00 0.000E+00 0.928E-12 0.294E-12 0.229E-12 -.500E-12 -.348E-12 0.189E-11 0.496E-12 0.495E-12 -.573E-13 -.202E-27 0.000E+00 0.000E+00 0.810E-13 -.650E-12 0.124E-11 -.155E+01 0.151E+01 0.365E+01 0.151E+01 -.136E+01 -.409E+01 0.467E-01 -.111E+00 0.405E+00 -.103E-04 0.302E-03 0.197E-02 0.155E+01 0.151E+01 -.365E+01 -.151E+01 -.136E+01 0.409E+01 -.467E-01 -.111E+00 -.405E+00 0.103E-04 0.302E-03 -.197E-02 0.155E+01 -.151E+01 -.365E+01 -.151E+01 0.136E+01 0.409E+01 -.467E-01 0.111E+00 -.405E+00 0.103E-04 -.302E-03 -.197E-02 -.155E+01 -.151E+01 0.365E+01 0.151E+01 0.136E+01 -.409E+01 0.467E-01 0.111E+00 0.405E+00 -.103E-04 -.302E-03 0.197E-02 -.549E+02 0.821E-02 -.305E+01 0.541E+02 -.170E+01 0.385E+01 0.979E+00 0.173E+01 -.846E+00 -.956E-02 -.243E-02 0.147E-02 0.549E+02 0.821E-02 0.305E+01 -.541E+02 -.170E+01 -.385E+01 -.979E+00 0.173E+01 0.846E+00 0.956E-02 -.243E-02 -.147E-02 0.549E+02 -.821E-02 0.305E+01 -.541E+02 0.170E+01 -.385E+01 -.979E+00 -.173E+01 0.846E+00 0.956E-02 0.243E-02 -.147E-02 -.549E+02 -.821E-02 -.305E+01 0.541E+02 0.170E+01 0.385E+01 0.979E+00 -.173E+01 -.846E+00 -.956E-02 0.243E-02 0.147E-02 0.472E+02 0.247E+01 0.106E+02 -.497E+02 -.133E+01 -.104E+02 0.238E+01 -.114E+01 -.228E+00 0.173E-02 0.164E-02 -.292E-02 -.472E+02 0.247E+01 -.106E+02 0.497E+02 -.133E+01 0.104E+02 -.238E+01 -.114E+01 0.228E+00 -.173E-02 0.164E-02 0.292E-02 -.472E+02 -.247E+01 -.106E+02 0.497E+02 0.133E+01 0.104E+02 -.238E+01 0.114E+01 0.228E+00 -.173E-02 -.164E-02 0.292E-02 0.472E+02 -.247E+01 0.106E+02 -.497E+02 0.133E+01 -.104E+02 0.238E+01 0.114E+01 -.228E+00 0.173E-02 -.164E-02 -.292E-02 0.137E+02 -.622E-05 -.546E+02 -.140E+02 -.612E-12 0.548E+02 0.395E+00 0.000E+00 -.220E+00 -.520E-02 0.322E-06 0.559E-02 -.137E+02 0.622E-05 0.546E+02 0.140E+02 0.108E-11 -.548E+02 -.395E+00 0.000E+00 0.220E+00 0.520E-02 -.322E-06 -.559E-02 0.316E+02 -.188E-05 0.742E+02 -.322E+02 -.344E-11 -.747E+02 0.600E+00 0.000E+00 0.593E+00 -.329E-02 0.280E-06 0.305E-02 -.316E+02 0.188E-05 -.742E+02 0.322E+02 0.240E-12 0.747E+02 -.600E+00 0.000E+00 -.593E+00 0.329E-02 -.280E-06 -.305E-02 0.196E+02 -.790E+02 0.294E+02 -.199E+02 0.792E+02 -.298E+02 0.275E+00 -.134E+00 0.327E+00 -.246E-02 -.236E-02 -.117E-02 -.196E+02 -.790E+02 -.294E+02 0.199E+02 0.792E+02 0.298E+02 -.275E+00 -.134E+00 -.327E+00 0.246E-02 -.236E-02 0.117E-02 -.196E+02 0.790E+02 -.294E+02 0.199E+02 -.792E+02 0.298E+02 -.275E+00 0.134E+00 -.327E+00 0.246E-02 0.236E-02 0.117E-02 0.196E+02 0.790E+02 0.294E+02 -.199E+02 -.792E+02 -.298E+02 0.275E+00 0.134E+00 0.327E+00 -.246E-02 0.236E-02 -.117E-02 0.262E+02 -.216E+03 0.967E+02 -.363E+02 0.252E+03 -.116E+03 0.101E+02 -.356E+02 0.196E+02 -.105E-02 0.360E-03 -.300E-02 -.262E+02 -.216E+03 -.967E+02 0.363E+02 0.252E+03 0.116E+03 -.101E+02 -.356E+02 -.196E+02 0.105E-02 0.360E-03 0.300E-02 -.262E+02 0.216E+03 -.967E+02 0.363E+02 -.252E+03 0.116E+03 -.101E+02 0.356E+02 -.196E+02 0.105E-02 -.360E-03 0.300E-02 0.262E+02 0.216E+03 0.967E+02 -.363E+02 -.252E+03 -.116E+03 0.101E+02 0.356E+02 0.196E+02 -.105E-02 -.360E-03 -.300E-02 0.576E+01 0.225E+03 0.113E+03 -.144E+02 -.261E+03 -.135E+03 0.864E+01 0.360E+02 0.220E+02 -.536E-02 -.587E-02 -.346E-03 -.577E+01 0.225E+03 -.113E+03 0.144E+02 -.261E+03 0.135E+03 -.864E+01 0.360E+02 -.220E+02 0.536E-02 -.587E-02 0.346E-03 -.576E+01 -.225E+03 -.113E+03 0.144E+02 0.261E+03 0.135E+03 -.864E+01 -.360E+02 -.220E+02 0.536E-02 0.587E-02 0.346E-03 0.577E+01 -.225E+03 0.113E+03 -.144E+02 0.261E+03 -.135E+03 0.864E+01 -.360E+02 0.220E+02 -.536E-02 0.587E-02 -.346E-03 0.345E+02 0.371E+01 -.235E+03 -.487E+02 -.452E+01 0.277E+03 0.143E+02 0.783E+00 -.417E+02 -.245E-02 -.132E-02 0.284E-02 -.345E+02 0.371E+01 0.235E+03 0.487E+02 -.452E+01 -.277E+03 -.143E+02 0.783E+00 0.417E+02 0.245E-02 -.132E-02 -.284E-02 -.345E+02 -.371E+01 0.235E+03 0.487E+02 0.452E+01 -.277E+03 -.143E+02 -.783E+00 0.417E+02 0.245E-02 0.132E-02 -.284E-02 0.345E+02 -.371E+01 -.235E+03 -.487E+02 0.452E+01 0.277E+03 0.143E+02 -.783E+00 -.417E+02 -.245E-02 0.132E-02 0.284E-02 -.130E+02 -.201E+03 0.106E+03 0.482E+01 0.235E+03 -.123E+03 0.818E+01 -.340E+02 0.176E+02 -.229E-02 0.277E-02 -.530E-03 0.130E+02 -.201E+03 -.106E+03 -.482E+01 0.235E+03 0.123E+03 -.818E+01 -.340E+02 -.176E+02 0.229E-02 0.277E-02 0.530E-03 0.130E+02 0.201E+03 -.106E+03 -.482E+01 -.235E+03 0.123E+03 -.818E+01 0.340E+02 -.176E+02 0.229E-02 -.277E-02 0.530E-03 -.130E+02 0.201E+03 0.106E+03 0.482E+01 -.235E+03 -.123E+03 0.818E+01 0.340E+02 0.176E+02 -.229E-02 -.277E-02 -.530E-03 0.153E+02 0.195E+03 0.108E+03 -.261E+02 -.228E+03 -.125E+03 0.108E+02 0.326E+02 0.177E+02 -.133E-02 -.701E-03 0.177E-02 -.153E+02 0.195E+03 -.108E+03 0.261E+02 -.228E+03 0.125E+03 -.108E+02 0.326E+02 -.177E+02 0.133E-02 -.701E-03 -.177E-02 -.153E+02 -.195E+03 -.108E+03 0.261E+02 0.228E+03 0.125E+03 -.108E+02 -.326E+02 -.177E+02 0.133E-02 0.701E-03 -.177E-02 0.153E+02 -.195E+03 0.108E+03 -.261E+02 0.228E+03 -.125E+03 0.108E+02 -.326E+02 0.177E+02 -.133E-02 0.701E-03 0.177E-02 0.292E+02 -.251E+01 -.218E+03 -.415E+02 0.351E+01 0.257E+03 0.123E+02 -.998E+00 -.388E+02 -.231E-02 0.292E-02 0.792E-02 -.292E+02 -.251E+01 0.218E+03 0.415E+02 0.351E+01 -.257E+03 -.123E+02 -.998E+00 0.388E+02 0.231E-02 0.292E-02 -.792E-02 -.292E+02 0.251E+01 0.218E+03 0.415E+02 -.351E+01 -.257E+03 -.123E+02 0.998E+00 0.388E+02 0.231E-02 -.292E-02 -.792E-02 0.292E+02 0.251E+01 -.218E+03 -.415E+02 -.351E+01 0.257E+03 0.123E+02 0.998E+00 -.388E+02 -.231E-02 -.292E-02 0.792E-02 -.247E+03 -.486E+02 -.106E+02 0.287E+03 0.551E+02 0.144E+02 -.404E+02 -.649E+01 -.380E+01 -.867E-02 -.153E-03 -.410E-03 0.247E+03 -.486E+02 0.106E+02 -.287E+03 0.551E+02 -.144E+02 0.404E+02 -.649E+01 0.380E+01 0.867E-02 -.152E-03 0.410E-03 0.247E+03 0.486E+02 0.106E+02 -.287E+03 -.551E+02 -.144E+02 0.404E+02 0.649E+01 0.380E+01 0.867E-02 0.153E-03 0.410E-03 -.247E+03 0.486E+02 -.106E+02 0.287E+03 -.551E+02 0.144E+02 -.404E+02 0.649E+01 -.380E+01 -.867E-02 0.152E-03 -.410E-03 -.272E+03 0.178E+02 -.761E+00 0.319E+03 -.192E+02 0.148E+01 -.470E+02 0.133E+01 -.733E+00 0.542E-03 0.554E-03 0.151E-03 0.272E+03 0.178E+02 0.761E+00 -.319E+03 -.192E+02 -.148E+01 0.470E+02 0.133E+01 0.733E+00 -.542E-03 0.553E-03 -.151E-03 0.272E+03 -.178E+02 0.761E+00 -.319E+03 0.192E+02 -.148E+01 0.470E+02 -.133E+01 0.733E+00 -.542E-03 -.554E-03 -.151E-03 -.272E+03 -.178E+02 -.761E+00 0.319E+03 0.192E+02 0.148E+01 -.470E+02 -.133E+01 -.733E+00 0.542E-03 -.553E-03 0.151E-03 -.641E+01 -.554E-05 -.116E+03 -.760E+01 -.624E-11 0.829E+02 0.141E+02 0.000E+00 0.328E+02 -.687E-02 -.344E-06 0.624E-02 0.641E+01 0.554E-05 0.116E+03 0.760E+01 0.666E-11 -.829E+02 -.141E+02 0.000E+00 -.328E+02 0.687E-02 0.344E-06 -.624E-02 0.451E+00 0.332E-05 -.107E+03 -.480E+01 -.112E-10 0.740E+02 0.436E+01 0.000E+00 0.329E+02 -.306E-02 -.376E-07 -.443E-02 -.451E+00 -.332E-05 0.107E+03 0.480E+01 0.163E-11 -.740E+02 -.436E+01 0.000E+00 -.329E+02 0.306E-02 0.376E-07 0.443E-02 0.224E+02 0.525E+02 -.157E+00 -.277E+02 -.202E+02 -.942E+01 0.530E+01 -.323E+02 0.962E+01 -.170E-02 -.616E-03 -.104E-02 -.224E+02 0.525E+02 0.157E+00 0.277E+02 -.202E+02 0.942E+01 -.530E+01 -.323E+02 -.962E+01 0.170E-02 -.616E-03 0.104E-02 -.224E+02 -.525E+02 0.157E+00 0.277E+02 0.202E+02 0.942E+01 -.530E+01 0.323E+02 -.962E+01 0.170E-02 0.616E-03 0.104E-02 0.224E+02 -.525E+02 -.157E+00 -.277E+02 0.202E+02 -.942E+01 0.530E+01 0.323E+02 0.962E+01 -.170E-02 0.616E-03 -.104E-02 0.187E+02 -.106E+03 0.148E+03 -.545E+02 0.100E+03 -.165E+03 0.358E+02 0.635E+01 0.177E+02 -.255E-02 0.816E-03 0.441E-02 -.187E+02 -.106E+03 -.148E+03 0.545E+02 0.100E+03 0.165E+03 -.358E+02 0.635E+01 -.177E+02 0.255E-02 0.816E-03 -.441E-02 -.187E+02 0.106E+03 -.148E+03 0.545E+02 -.100E+03 0.165E+03 -.358E+02 -.635E+01 -.177E+02 0.255E-02 -.816E-03 -.441E-02 0.187E+02 0.106E+03 0.148E+03 -.545E+02 -.100E+03 -.165E+03 0.358E+02 -.635E+01 0.177E+02 -.255E-02 -.816E-03 0.441E-02 0.237E+02 0.115E+03 0.829E+02 -.611E+02 -.104E+03 -.811E+02 0.374E+02 -.110E+02 -.175E+01 0.447E-03 0.782E-02 -.154E-01 -.237E+02 0.115E+03 -.829E+02 0.611E+02 -.104E+03 0.811E+02 -.374E+02 -.110E+02 0.175E+01 -.446E-03 0.782E-02 0.154E-01 -.237E+02 -.115E+03 -.829E+02 0.611E+02 0.104E+03 0.811E+02 -.374E+02 0.110E+02 0.175E+01 -.447E-03 -.782E-02 0.154E-01 0.237E+02 -.115E+03 0.829E+02 -.611E+02 0.104E+03 -.811E+02 0.374E+02 0.110E+02 -.175E+01 0.446E-03 -.782E-02 -.154E-01 -.186E+02 0.346E+02 -.284E+02 0.398E+02 -.125E+02 0.413E+02 -.211E+02 -.220E+02 -.129E+02 -.337E-02 0.332E-03 0.195E-02 0.186E+02 0.346E+02 0.284E+02 -.398E+02 -.125E+02 -.413E+02 0.211E+02 -.220E+02 0.129E+02 0.337E-02 0.332E-03 -.195E-02 0.186E+02 -.346E+02 0.284E+02 -.398E+02 0.125E+02 -.413E+02 0.211E+02 0.220E+02 0.129E+02 0.337E-02 -.332E-03 -.195E-02 -.186E+02 -.346E+02 -.284E+02 0.398E+02 0.125E+02 0.413E+02 -.211E+02 0.220E+02 -.129E+02 -.337E-02 -.332E-03 0.195E-02 0.328E+02 0.107E-04 -.496E+02 -.609E+02 -.161E-11 0.268E+02 0.281E+02 0.000E+00 0.229E+02 -.419E-03 0.770E-07 -.128E-01 -.328E+02 -.107E-04 0.496E+02 0.609E+02 0.155E-11 -.268E+02 -.281E+02 0.000E+00 -.229E+02 0.419E-03 -.770E-07 0.128E-01 -.721E+02 0.266E-05 -.362E+02 0.798E+02 -.175E-12 0.376E+02 -.782E+01 0.000E+00 -.144E+01 -.434E-03 -.714E-07 0.749E-03 0.721E+02 -.266E-05 0.362E+02 -.798E+02 0.233E-12 -.376E+02 0.782E+01 0.000E+00 0.144E+01 0.434E-03 0.714E-07 -.749E-03 0.317E+02 -.116E-05 -.916E+02 -.357E+02 -.866E-12 0.991E+02 0.399E+01 0.000E+00 -.746E+01 -.158E-04 0.653E-08 0.348E-03 -.317E+02 0.116E-05 0.916E+02 0.357E+02 0.953E-12 -.991E+02 -.399E+01 0.000E+00 0.746E+01 0.158E-04 -.653E-08 -.348E-03 -.532E+02 0.239E-05 -.380E+02 0.600E+02 -.104E-11 0.408E+02 -.676E+01 0.847E-21 -.278E+01 -.425E-03 -.992E-10 -.659E-03 0.532E+02 -.239E-05 0.380E+02 -.600E+02 0.600E-12 -.408E+02 0.676E+01 -.847E-21 0.278E+01 0.425E-03 0.997E-10 0.659E-03 0.478E+02 0.104E-05 -.891E+02 -.530E+02 -.215E-11 0.958E+02 0.516E+01 0.000E+00 -.668E+01 0.213E-03 0.650E-10 -.102E-02 -.478E+02 -.104E-05 0.891E+02 0.530E+02 0.135E-11 -.958E+02 -.516E+01 0.000E+00 0.668E+01 -.213E-03 -.649E-10 0.102E-02 -.361E+02 0.276E+02 -.480E+02 0.405E+02 -.295E+02 0.531E+02 -.437E+01 0.196E+01 -.510E+01 -.399E-04 -.534E-04 -.144E-03 0.361E+02 0.276E+02 0.480E+02 -.405E+02 -.295E+02 -.531E+02 0.437E+01 0.196E+01 0.510E+01 0.398E-04 -.535E-04 0.144E-03 0.361E+02 -.276E+02 0.480E+02 -.405E+02 0.295E+02 -.531E+02 0.437E+01 -.196E+01 0.510E+01 0.399E-04 0.534E-04 0.144E-03 -.361E+02 -.276E+02 -.480E+02 0.405E+02 0.295E+02 0.531E+02 -.437E+01 -.196E+01 -.510E+01 -.398E-04 0.535E-04 -.144E-03 0.398E+02 0.656E+02 0.201E+02 -.440E+02 -.717E+02 -.220E+02 0.411E+01 0.612E+01 0.192E+01 -.841E-03 -.293E-03 -.342E-03 -.398E+02 0.656E+02 -.201E+02 0.440E+02 -.717E+02 0.220E+02 -.411E+01 0.612E+01 -.192E+01 0.841E-03 -.293E-03 0.342E-03 -.398E+02 -.656E+02 -.201E+02 0.440E+02 0.717E+02 0.220E+02 -.411E+01 -.612E+01 -.192E+01 0.841E-03 0.293E-03 0.342E-03 0.398E+02 -.656E+02 0.201E+02 -.440E+02 0.717E+02 -.220E+02 0.411E+01 -.612E+01 0.192E+01 -.841E-03 0.293E-03 -.342E-03 -.622E+02 -.178E+02 0.465E+02 0.692E+02 0.174E+02 -.501E+02 -.693E+01 0.438E+00 0.367E+01 -.637E-03 -.124E-03 0.357E-03 0.622E+02 -.178E+02 -.465E+02 -.692E+02 0.174E+02 0.501E+02 0.693E+01 0.438E+00 -.367E+01 0.637E-03 -.124E-03 -.357E-03 0.622E+02 0.178E+02 -.465E+02 -.692E+02 -.174E+02 0.501E+02 0.693E+01 -.438E+00 -.367E+01 0.637E-03 0.124E-03 -.357E-03 -.622E+02 0.178E+02 0.465E+02 0.692E+02 -.174E+02 -.501E+02 -.693E+01 -.438E+00 0.367E+01 -.637E-03 0.124E-03 0.357E-03 -.207E+02 -.456E+02 -.242E+02 0.221E+02 0.492E+02 0.310E+02 -.145E+01 -.357E+01 -.682E+01 -.580E-03 -.636E-04 0.596E-03 0.207E+02 -.456E+02 0.242E+02 -.221E+02 0.492E+02 -.310E+02 0.145E+01 -.357E+01 0.682E+01 0.580E-03 -.636E-04 -.596E-03 0.207E+02 0.456E+02 0.242E+02 -.221E+02 -.492E+02 -.310E+02 0.145E+01 0.357E+01 0.682E+01 0.580E-03 0.636E-04 -.596E-03 -.207E+02 0.456E+02 -.242E+02 0.221E+02 -.492E+02 0.310E+02 -.145E+01 0.357E+01 -.682E+01 -.580E-03 0.636E-04 0.596E-03 -.475E+02 0.224E+02 0.646E+02 0.524E+02 -.217E+02 -.714E+02 -.490E+01 -.652E+00 0.676E+01 -.885E-03 0.546E-03 -.381E-03 0.475E+02 0.224E+02 -.646E+02 -.524E+02 -.217E+02 0.714E+02 0.490E+01 -.652E+00 -.676E+01 0.885E-03 0.546E-03 0.381E-03 0.475E+02 -.224E+02 -.646E+02 -.524E+02 0.217E+02 0.714E+02 0.490E+01 0.652E+00 -.676E+01 0.885E-03 -.546E-03 0.381E-03 -.475E+02 -.224E+02 0.646E+02 0.524E+02 0.217E+02 -.714E+02 -.490E+01 0.652E+00 0.676E+01 -.885E-03 -.546E-03 -.381E-03 -.379E+02 0.562E+02 -.236E+02 0.415E+02 -.609E+02 0.291E+02 -.359E+01 0.468E+01 -.563E+01 -.113E-03 0.157E-03 -.930E-03 0.379E+02 0.562E+02 0.236E+02 -.415E+02 -.609E+02 -.291E+02 0.359E+01 0.468E+01 0.563E+01 0.113E-03 0.157E-03 0.930E-03 0.379E+02 -.562E+02 0.236E+02 -.415E+02 0.609E+02 -.291E+02 0.359E+01 -.468E+01 0.563E+01 0.113E-03 -.157E-03 0.930E-03 -.379E+02 -.562E+02 -.236E+02 0.415E+02 0.609E+02 0.291E+02 -.359E+01 -.468E+01 -.563E+01 -.113E-03 -.157E-03 -.930E-03 -.235E+01 0.800E+02 -.332E+01 0.302E+01 -.877E+02 0.276E+01 -.688E+00 0.765E+01 0.556E+00 -.584E-03 0.322E-03 0.311E-03 0.235E+01 0.800E+02 0.332E+01 -.302E+01 -.877E+02 -.276E+01 0.688E+00 0.765E+01 -.556E+00 0.584E-03 0.322E-03 -.311E-03 0.235E+01 -.800E+02 0.332E+01 -.302E+01 0.877E+02 -.276E+01 0.688E+00 -.765E+01 -.556E+00 0.584E-03 -.322E-03 -.311E-03 -.235E+01 -.800E+02 -.332E+01 0.302E+01 0.877E+02 0.276E+01 -.688E+00 -.765E+01 0.556E+00 -.584E-03 -.322E-03 0.311E-03 0.448E+02 -.103E+02 0.213E+02 -.515E+02 0.121E+02 -.252E+02 0.667E+01 -.175E+01 0.382E+01 -.699E-03 -.539E-04 0.546E-03 -.448E+02 -.103E+02 -.213E+02 0.515E+02 0.121E+02 0.252E+02 -.667E+01 -.175E+01 -.382E+01 0.699E-03 -.539E-04 -.546E-03 -.448E+02 0.103E+02 -.213E+02 0.515E+02 -.121E+02 0.252E+02 -.667E+01 0.175E+01 -.382E+01 0.699E-03 0.539E-04 -.546E-03 0.448E+02 0.103E+02 0.213E+02 -.515E+02 -.121E+02 -.252E+02 0.667E+01 0.175E+01 0.382E+01 -.699E-03 0.539E-04 0.546E-03 -.592E+02 -.196E-05 0.157E+02 0.662E+02 0.129E-12 -.182E+02 -.703E+01 0.000E+00 0.242E+01 -.125E-02 -.272E-07 -.312E-03 0.592E+02 0.196E-05 -.157E+02 -.662E+02 -.664E-13 0.182E+02 0.703E+01 0.000E+00 -.242E+01 0.125E-02 0.272E-07 0.312E-03 0.134E+02 0.138E-07 -.793E+02 -.138E+02 -.500E-12 0.874E+02 0.437E+00 0.424E-21 -.811E+01 -.378E-03 -.341E-07 -.502E-03 -.134E+02 -.138E-07 0.793E+02 0.138E+02 0.531E-12 -.874E+02 -.437E+00 -.424E-21 0.811E+01 0.378E-03 0.341E-07 0.502E-03 ----------------------------------------------------------------------------------------------- -.115E-09 -.181E-09 0.204E-09 0.639E-13 0.231E-12 0.540E-12 -.124E-13 0.000E+00 0.213E-13 0.121E-10 0.131E-10 -.386E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37561 0.00000 3.89287 0.001152 0.000000 0.000062 5.49617 0.00000 5.43330 -0.001152 0.000000 -0.000062 2.97179 0.00000 8.76528 -0.000291 0.000000 0.001215 15.90000 0.00000 0.56089 0.000291 0.000000 -0.001215 22.86074 4.95123 7.81393 0.004639 -0.000345 0.007846 15.74592 4.95123 1.40610 -0.004639 -0.000345 -0.007846 5.87848 3.04678 1.45917 -0.004639 0.000345 -0.007846 12.99330 3.04678 7.86700 0.004639 0.000345 0.007846 9.43589 0.00000 4.66308 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.50218 3.99900 4.68962 -0.000000 0.000000 -0.000000 14.36961 3.99900 4.63655 -0.000000 0.000000 -0.000000 19.55184 4.00530 2.20704 0.005566 0.001998 -0.018738 19.05481 4.00530 7.01299 -0.005566 0.001998 0.018738 9.18738 3.99271 7.06606 -0.005566 -0.001998 0.018738 9.68441 3.99271 2.26011 0.005566 -0.001998 -0.018738 21.18886 5.28092 4.75951 0.079621 0.021641 -0.033514 17.41779 5.28092 4.46051 -0.079621 0.021641 0.033514 7.55036 2.71709 4.51359 -0.079621 -0.021641 0.033514 11.32143 2.71709 4.81258 0.079621 -0.021641 -0.033514 16.94199 2.72839 9.22447 -0.047265 -0.009191 0.002379 21.66466 2.72839 -0.00444 0.047265 -0.009191 -0.002379 11.79723 5.26962 0.04863 0.047265 0.009191 -0.002379 7.07456 5.26962 9.27754 -0.047265 0.009191 0.002379 3.86112 0.00000 2.54860 -0.002679 0.000000 0.004250 15.01067 0.00000 6.77757 0.002679 0.000000 -0.004250 2.23173 0.00000 5.71781 0.001457 0.000000 0.008746 16.64005 0.00000 3.60836 -0.001457 0.000000 -0.008746 23.23469 6.21412 1.15703 -0.004795 0.000969 -0.003530 15.37196 6.21412 8.06299 0.004795 0.000969 0.003530 5.50452 1.78389 8.11607 0.004795 -0.000969 0.003530 13.36726 1.78389 1.21010 -0.004795 -0.000969 -0.003530 20.33178 3.85227 8.57596 -0.019642 0.014725 -0.010612 18.27487 3.85227 0.64407 0.019642 0.014725 0.010612 8.40744 4.14574 0.69714 0.019642 -0.014725 0.010612 10.46435 4.14574 8.62903 -0.019642 -0.014725 -0.010612 20.77789 4.15494 3.88801 -0.012774 0.031270 0.052634 17.82876 4.15494 5.33201 0.012774 0.031270 -0.052634 7.96133 3.84307 5.38508 0.012774 -0.031270 -0.052634 10.91046 3.84307 3.94109 -0.012774 -0.031270 0.052634 20.61172 5.12198 6.10691 -0.029925 -0.007399 -0.034683 17.99493 5.12198 3.11311 0.029925 -0.007399 0.034683 8.12749 2.87603 3.16619 0.029925 0.007399 0.034683 10.74429 2.87603 6.15998 -0.029925 0.007399 -0.034683 20.74997 6.58100 4.14296 -0.029933 -0.030897 0.029197 17.85668 6.58100 5.07707 0.029933 -0.030897 -0.029197 7.98925 1.41700 5.13014 0.029933 0.030897 -0.029197 10.88254 1.41700 4.19603 -0.029933 0.030897 0.029197 20.28612 1.43718 8.84907 -0.006726 0.001580 0.006299 18.32053 1.43718 0.37095 0.006726 0.001580 -0.006299 8.45310 6.56082 0.42402 0.006726 -0.001580 -0.006299 10.41869 6.56082 8.90215 -0.006726 -0.001580 0.006299 21.13496 2.92252 1.37915 -0.008149 -0.001147 -0.000568 17.47169 2.92252 7.84088 0.008149 -0.001147 0.000568 7.60425 5.07548 7.89395 0.008149 0.001147 0.000568 11.26753 5.07548 1.43222 -0.008149 0.001147 -0.000568 22.67558 5.35212 4.86092 -0.011230 -0.009262 -0.001334 15.93107 5.35212 4.35911 0.011230 -0.009262 0.001334 6.06364 2.64589 4.41218 0.011230 0.009262 0.001334 12.80815 2.64589 4.91399 -0.011230 0.009262 -0.001334 3.40049 2.68228 0.11493 -0.007924 -0.001448 0.011057 15.47130 2.68228 9.21124 0.007924 -0.001448 -0.011057 25.33873 5.31573 9.15817 0.007924 0.001448 -0.011057 13.26792 5.31573 0.06186 -0.007924 0.001448 0.011057 0.69997 0.00000 1.95832 0.075029 0.000000 0.020620 18.17182 0.00000 7.36785 -0.075029 0.000000 -0.020620 9.96938 0.00000 6.61928 0.015788 0.000000 -0.015110 8.90241 0.00000 2.70689 -0.015788 0.000000 0.015110 3.60408 2.74859 6.07912 -0.003679 -0.025853 0.008963 15.26770 2.74859 3.24705 0.003679 -0.025853 -0.008963 25.13514 5.24942 3.19398 0.003679 0.025853 -0.008963 13.47151 5.24942 6.02605 -0.003679 0.025853 0.008963 20.25600 5.82115 1.51407 0.005061 -0.006057 0.019615 18.35065 5.82115 7.70596 -0.005061 -0.006057 -0.019615 8.48322 2.17686 7.75903 -0.005061 0.006057 -0.019615 10.38856 2.17686 1.56714 0.005061 0.006057 0.019615 19.73987 2.25469 6.12603 -0.002809 -0.001953 0.025605 18.86678 2.25469 3.09400 0.002809 -0.001953 -0.025605 8.99935 5.74331 3.14707 0.002809 0.001953 -0.025605 9.87243 5.74331 6.17910 -0.002809 0.001953 0.025605 3.59130 2.98301 3.17263 -0.023291 -0.000938 -0.018797 15.28048 2.98301 6.15354 0.023291 -0.000938 0.018797 25.14792 5.01500 6.10047 0.023291 0.000938 0.018797 13.45873 5.01500 3.11956 -0.023291 0.000938 -0.018797 12.23686 0.00000 7.88893 0.031247 0.000000 -0.024798 6.63493 0.00000 1.43724 -0.031247 0.000000 0.024798 1.66572 0.00000 2.15308 -0.060287 0.000000 -0.015615 17.20606 0.00000 7.17309 0.060287 0.000000 0.015615 0.25211 0.00000 2.82044 -0.017394 0.000000 0.004206 18.61968 0.00000 6.50573 0.017394 0.000000 -0.004206 10.88823 0.00000 7.01382 -0.003960 0.000000 0.005998 7.98356 0.00000 2.31235 0.003960 0.000000 -0.005998 9.37914 0.00000 7.39105 -0.004170 0.000000 0.008089 9.49264 0.00000 1.93512 0.004170 0.000000 -0.008089 4.22903 2.44449 6.80799 -0.000919 0.010453 -0.013778 14.64275 2.44449 2.51818 0.000919 0.010453 0.013778 24.51018 5.55351 2.46511 0.000919 -0.010453 0.013778 14.09647 5.55351 6.75492 -0.000919 -0.010453 -0.013778 3.08236 1.93921 5.83773 0.003185 0.016172 0.002581 15.78943 1.93921 3.48844 -0.003185 0.016172 -0.002581 25.65686 6.05880 3.43537 -0.003185 -0.016172 -0.002581 12.94979 6.05880 5.78466 0.003185 -0.016172 0.002581 21.13904 5.76904 1.07343 0.004998 -0.000697 -0.010401 17.46761 5.76904 8.14659 -0.004998 -0.000697 0.010401 7.60017 2.22897 8.19967 -0.004998 0.000697 0.010401 11.27161 2.22897 1.12650 0.004998 0.000697 -0.010401 20.46021 6.26750 2.37267 -0.008241 0.001913 -0.004193 18.14644 6.26750 6.84736 0.008241 0.001913 0.004193 8.27901 1.73051 6.90043 0.008241 -0.001913 0.004193 10.59277 1.73051 2.42574 -0.008241 -0.001913 -0.004193 20.33053 2.32314 5.35230 0.013295 0.010871 -0.026815 18.27612 2.32314 3.86773 -0.013295 0.010871 0.026815 8.40868 5.67487 3.92080 -0.013295 -0.010871 0.026815 10.46310 5.67487 5.40537 0.013295 -0.010871 -0.026815 20.19404 1.69153 6.79023 0.000910 0.006026 -0.020748 18.41261 1.69153 2.42980 -0.000910 0.006026 0.020748 8.54518 6.30648 2.48287 -0.000910 -0.006026 0.020748 10.32661 6.30648 6.84330 0.000910 -0.006026 -0.020748 3.67223 1.99951 3.09520 0.010481 -0.005025 0.005966 15.19955 1.99951 6.23097 -0.010481 -0.005025 -0.005966 25.06699 5.99850 6.17790 -0.010481 0.005025 -0.005966 13.53966 5.99850 3.04213 0.010481 0.005025 0.005966 22.48751 3.18950 2.58450 0.009298 0.006643 0.004866 16.11914 3.18950 6.63553 -0.009298 0.006643 -0.004866 6.25171 4.80851 6.68860 -0.009298 -0.006643 -0.004866 12.62007 4.80851 2.63757 0.009298 -0.006643 0.004866 13.18583 0.00000 7.59379 -0.013164 0.000000 -0.007089 5.68595 0.00000 1.73238 0.013164 0.000000 0.007089 12.21104 0.00000 8.86996 -0.000808 0.000000 0.017634 6.66075 0.00000 0.45621 0.000808 0.000000 -0.017634 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2200880380 eV energy without entropy= -689.2200880380 energy(sigma->0) = -689.22008804 d Force =-0.2297436E-03[-0.105E-02, 0.592E-03] d Energy =-0.1809538E-03-0.488E-04 d Force = 0.7113323E+00[ 0.711E+00, 0.711E+00] d Ewald = 0.1228890E+01-0.518E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2450236E-03 (-0.3841475E-01) number of electron 559.9999944 magnetization augmentation part 35.1108431 magnetization free energy = -0.676514084071E+03 energy without entropy= -0.676514084071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.6153032E-03 (-0.8322843E-03) number of electron 559.9999944 magnetization augmentation part 35.1081051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8817 0.8817 free energy = -0.676514699374E+03 energy without entropy= -0.676514699374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4433718E-04 (-0.2761263E-04) number of electron 559.9999944 magnetization augmentation part 35.1078478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2954 1.2954 1.2954 free energy = -0.676514655037E+03 energy without entropy= -0.676514655037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1352214E-04 (-0.1244805E-04) number of electron 559.9999944 magnetization augmentation part 35.1082317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 2.1495 0.8928 0.8928 free energy = -0.676514641515E+03 energy without entropy= -0.676514641515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1043489E-05 (-0.1718775E-05) number of electron 559.9999944 magnetization augmentation part 35.1082317 magnetization free energy = -0.676514640472E+03 energy without entropy= -0.676514640472E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2719 2 -35.2719 3 -34.8971 4 -34.8971 5 -34.8086 6 -34.8086 7 -34.8086 8 -34.8086 9 -38.9072 10 -38.9312 11 -38.8368 12 -38.8368 13 -38.8335 14 -38.8335 15 -38.8335 16 -38.8335 17 -95.0297 18 -95.0297 19 -95.0297 20 -95.0297 21 -94.6825 22 -94.6825 23 -94.6825 24 -94.6825 25 -93.7595 26 -93.7595 27 -93.2193 28 -93.2193 29 -93.0927 30 -93.0927 31 -93.0927 32 -93.0927 33 -74.2679 34 -74.2679 35 -74.2679 36 -74.2679 37 -74.5574 38 -74.5574 39 -74.5574 40 -74.5574 41 -74.5086 42 -74.5086 43 -74.5086 44 -74.5086 45 -74.7080 46 -74.7080 47 -74.7080 48 -74.7080 49 -74.3954 50 -74.3954 51 -74.3954 52 -74.3954 53 -74.3576 54 -74.3575 55 -74.3576 56 -74.3575 57 -74.6028 58 -74.6028 59 -74.6028 60 -74.6028 61 -74.0170 62 -74.0170 63 -74.0170 64 -74.0170 65 -75.0181 66 -75.0181 67 -74.6882 68 -74.6882 69 -74.9334 70 -74.9334 71 -74.9334 72 -74.9334 73 -74.6900 74 -74.6901 75 -74.6900 76 -74.6901 77 -75.2666 78 -75.2665 79 -75.2666 80 -75.2665 81 -74.9375 82 -74.9375 83 -74.9375 84 -74.9375 85 -74.9306 86 -74.9306 87 -38.5072 88 -38.5072 89 -38.9347 90 -38.9347 91 -37.8306 92 -37.8306 93 -38.7673 94 -38.7673 95 -38.0608 96 -38.0609 97 -38.0608 98 -38.0609 99 -38.4000 100 -38.4001 101 -38.4000 102 -38.4001 103 -38.0916 104 -38.0917 105 -38.0916 106 -38.0917 107 -38.3038 108 -38.3039 109 -38.3038 110 -38.3039 111 -38.9504 112 -38.9504 113 -38.9504 114 -38.9504 115 -38.7762 116 -38.7762 117 -38.7762 118 -38.7762 119 -38.4287 120 -38.4286 121 -38.4287 122 -38.4286 123 -38.2336 124 -38.2336 125 -38.2336 126 -38.2336 127 -38.4245 128 -38.4245 129 -38.5726 130 -38.5726 E-fermi : -0.0467 XC(G=0): -8.6673 alpha+bet : -7.9166 Fermi energy: -0.0466842219 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9960 2.00000 2 -27.9960 2.00000 3 -27.6404 2.00000 4 -27.6403 2.00000 5 -27.5465 2.00000 6 -27.5465 2.00000 7 -27.5402 2.00000 8 -27.5401 2.00000 9 -23.4762 2.00000 10 -23.4666 2.00000 11 -23.4069 2.00000 12 -23.4036 2.00000 13 -23.1148 2.00000 14 -23.1093 2.00000 15 -23.0552 2.00000 16 -23.0504 2.00000 17 -20.0207 2.00000 18 -19.9907 2.00000 19 -19.9503 2.00000 20 -19.9152 2.00000 21 -19.7853 2.00000 22 -19.7643 2.00000 23 -19.7316 2.00000 24 -19.7290 2.00000 25 -19.6835 2.00000 26 -19.6576 2.00000 27 -19.6298 2.00000 28 -19.6276 2.00000 29 -19.5552 2.00000 30 -19.5443 2.00000 31 -19.5389 2.00000 32 -19.5351 2.00000 33 -19.5305 2.00000 34 -19.4959 2.00000 35 -19.4909 2.00000 36 -19.4808 2.00000 37 -19.3118 2.00000 38 -19.2807 2.00000 39 -19.2337 2.00000 40 -19.2332 2.00000 41 -19.2266 2.00000 42 -19.2180 2.00000 43 -19.1913 2.00000 44 -19.1896 2.00000 45 -19.1894 2.00000 46 -19.1757 2.00000 47 -19.1185 2.00000 48 -19.1105 2.00000 49 -19.0884 2.00000 50 -19.0538 2.00000 51 -18.9591 2.00000 52 -18.9226 2.00000 53 -18.9185 2.00000 54 -18.9129 2.00000 55 -18.8747 2.00000 56 -18.8584 2.00000 57 -18.8579 2.00000 58 -18.8550 2.00000 59 -18.8130 2.00000 60 -18.7939 2.00000 61 -18.7572 2.00000 62 -18.7346 2.00000 63 -13.4359 2.00000 64 -13.4344 2.00000 65 -12.8742 2.00000 66 -12.8685 2.00000 67 -12.8110 2.00000 68 -12.8079 2.00000 69 -12.7315 2.00000 70 -12.7291 2.00000 71 -11.5088 2.00000 72 -11.5086 2.00000 73 -11.5017 2.00000 74 -11.4994 2.00000 75 -11.4698 2.00000 76 -11.4698 2.00000 77 -11.1798 2.00000 78 -11.1748 2.00000 79 -11.1548 2.00000 80 -11.1493 2.00000 81 -11.1484 2.00000 82 -11.1440 2.00000 83 -11.1248 2.00000 84 -11.1213 2.00000 85 -11.0960 2.00000 86 -11.0924 2.00000 87 -11.0672 2.00000 88 -11.0631 2.00000 89 -11.0438 2.00000 90 -11.0394 2.00000 91 -11.0375 2.00000 92 -11.0372 2.00000 93 -11.0279 2.00000 94 -11.0258 2.00000 95 -9.4963 2.00000 96 -9.3192 2.00000 97 -9.2896 2.00000 98 -9.1140 2.00000 99 -9.0577 2.00000 100 -8.8169 2.00000 101 -8.8106 2.00000 102 -8.6631 2.00000 103 -8.0871 2.00000 104 -7.9358 2.00000 105 -7.8519 2.00000 106 -7.7096 2.00000 107 -7.6968 2.00000 108 -7.6772 2.00000 109 -7.6498 2.00000 110 -7.6169 2.00000 111 -7.5865 2.00000 112 -7.5138 2.00000 113 -7.4773 2.00000 114 -7.4494 2.00000 115 -7.4382 2.00000 116 -7.4248 2.00000 117 -7.3982 2.00000 118 -7.3357 2.00000 119 -7.3245 2.00000 120 -7.2954 2.00000 121 -7.2485 2.00000 122 -7.1837 2.00000 123 -7.1655 2.00000 124 -7.0668 2.00000 125 -7.0327 2.00000 126 -6.9702 2.00000 127 -6.9614 2.00000 128 -6.8553 2.00000 129 -6.7954 2.00000 130 -6.7433 2.00000 131 -6.6560 2.00000 132 -6.6544 2.00000 133 -6.6420 2.00000 134 -6.5971 2.00000 135 -6.5688 2.00000 136 -6.5289 2.00000 137 -6.3778 2.00000 138 -6.3752 2.00000 139 -6.3363 2.00000 140 -6.2428 2.00000 141 -6.2191 2.00000 142 -6.1968 2.00000 143 -6.0972 2.00000 144 -6.0871 2.00000 145 -5.9361 2.00000 146 -5.9359 2.00000 147 -5.7460 2.00000 148 -5.7037 2.00000 149 -5.3570 2.00000 150 -5.3176 2.00000 151 -5.1833 2.00000 152 -5.1612 2.00000 153 -4.9479 2.00000 154 -4.8645 2.00000 155 -4.8592 2.00000 156 -4.8547 2.00000 157 -4.7768 2.00000 158 -4.6910 2.00000 159 -4.6380 2.00000 160 -4.5947 2.00000 161 -4.5862 2.00000 162 -4.5360 2.00000 163 -4.4464 2.00000 164 -4.4328 2.00000 165 -4.3348 2.00000 166 -4.3028 2.00000 167 -4.1402 2.00000 168 -4.1265 2.00000 169 -3.8300 2.00000 170 -3.7519 2.00000 171 -3.7396 2.00000 172 -3.7124 2.00000 173 -3.6570 2.00000 174 -3.6150 2.00000 175 -3.5424 2.00000 176 -3.5008 2.00000 177 -3.4810 2.00000 178 -3.4546 2.00000 179 -3.4256 2.00000 180 -3.3659 2.00000 181 -3.2763 2.00000 182 -3.2696 2.00000 183 -3.2443 2.00000 184 -3.2313 2.00000 185 -3.2159 2.00000 186 -3.1925 2.00000 187 -3.1883 2.00000 188 -3.1505 2.00000 189 -3.1336 2.00000 190 -3.1028 2.00000 191 -3.0788 2.00000 192 -2.9988 2.00000 193 -2.9848 2.00000 194 -2.9803 2.00000 195 -2.9112 2.00000 196 -2.8670 2.00000 197 -2.8340 2.00000 198 -2.8284 2.00000 199 -2.8231 2.00000 200 -2.7573 2.00000 201 -2.7457 2.00000 202 -2.6936 2.00000 203 -2.5825 2.00000 204 -2.5686 2.00000 205 -2.5571 2.00000 206 -2.5256 2.00000 207 -2.5217 2.00000 208 -2.5021 2.00000 209 -2.4007 2.00000 210 -2.3802 2.00000 211 -2.3266 2.00000 212 -2.2984 2.00000 213 -2.2699 2.00000 214 -2.2463 2.00000 215 -2.2292 2.00000 216 -2.2262 2.00000 217 -2.1559 2.00000 218 -2.1284 2.00000 219 -2.0858 2.00000 220 -2.0155 2.00000 221 -1.9634 2.00000 222 -1.9540 2.00000 223 -1.9092 2.00000 224 -1.7741 2.00000 225 -1.7740 2.00000 226 -1.7519 2.00000 227 -1.7401 2.00000 228 -1.7026 2.00000 229 -1.5929 2.00000 230 -1.5813 2.00000 231 -1.5544 2.00000 232 -1.5422 2.00000 233 -1.5083 2.00000 234 -1.4956 2.00000 235 -1.4095 2.00000 236 -1.3878 2.00000 237 -1.3406 2.00000 238 -1.2837 2.00000 239 -1.2671 2.00000 240 -1.2362 2.00000 241 -1.2241 2.00000 242 -1.2024 2.00000 243 -1.1959 2.00000 244 -1.1958 2.00000 245 -1.1504 2.00000 246 -1.1032 2.00000 247 -1.0954 2.00000 248 -1.0706 2.00000 249 -1.0610 2.00000 250 -1.0560 2.00000 251 -1.0518 2.00000 252 -0.9831 2.00000 253 -0.9786 2.00000 254 -0.9571 2.00000 255 -0.9529 2.00000 256 -0.9221 2.00000 257 -0.9164 2.00000 258 -0.8866 2.00000 259 -0.8820 2.00000 260 -0.8715 2.00000 261 -0.8564 2.00000 262 -0.8553 2.00000 263 -0.8444 2.00000 264 -0.8256 2.00000 265 -0.8128 2.00000 266 -0.8123 2.00000 267 -0.7454 2.00000 268 -0.7338 2.00000 269 -0.7103 2.00000 270 -0.7094 2.00000 271 -0.6638 2.00000 272 -0.6501 2.00000 273 -0.6458 2.00000 274 -0.6452 2.00000 275 -0.5710 2.00000 276 -0.5542 2.00000 277 -0.5378 2.00000 278 -0.5349 2.00000 279 -0.3641 2.00000 280 -0.3487 2.00000 281 4.6530 0.00000 282 5.7853 0.00000 283 6.0027 0.00000 284 6.2827 0.00000 285 6.4014 0.00000 286 6.5929 0.00000 287 6.6329 0.00000 288 6.7219 0.00000 289 6.8769 0.00000 290 6.9310 0.00000 291 7.0804 0.00000 292 7.1373 0.00000 293 7.1439 0.00000 294 7.2163 0.00000 295 7.3166 0.00000 296 7.3217 0.00000 297 7.3705 0.00000 298 7.4146 0.00000 299 7.6108 0.00000 300 7.6617 0.00000 301 7.6704 0.00000 302 7.6952 0.00000 303 7.7745 0.00000 304 7.7786 0.00000 305 7.7824 0.00000 306 7.8116 0.00000 307 7.8248 0.00000 308 7.9058 0.00000 309 7.9339 0.00000 310 7.9924 0.00000 311 8.0098 0.00000 312 8.0163 0.00000 313 8.0294 0.00000 314 8.0821 0.00000 315 8.1356 0.00000 316 8.1436 0.00000 317 8.1464 0.00000 318 8.1732 0.00000 319 8.2067 0.00000 320 8.2645 0.00000 321 8.2683 0.00000 322 8.2804 0.00000 323 8.3321 0.00000 324 8.4246 0.00000 325 8.4291 0.00000 326 8.4312 0.00000 327 8.4648 0.00000 328 8.4940 0.00000 329 8.5243 0.00000 330 8.6094 0.00000 331 8.6593 0.00000 332 8.6806 0.00000 333 8.6844 0.00000 334 8.6845 0.00000 335 8.7430 0.00000 336 8.7653 0.00000 337 8.7952 0.00000 338 8.7959 0.00000 339 8.9235 0.00000 340 8.9304 0.00000 341 8.9335 0.00000 342 8.9564 0.00000 343 8.9839 0.00000 344 9.0070 0.00000 345 9.0420 0.00000 346 9.0475 0.00000 347 9.1201 0.00000 348 9.1634 0.00000 349 9.1772 0.00000 350 9.2020 0.00000 351 9.2175 0.00000 352 9.2606 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9960 2.00000 2 -27.9960 2.00000 3 -27.6404 2.00000 4 -27.6403 2.00000 5 -27.5465 2.00000 6 -27.5465 2.00000 7 -27.5402 2.00000 8 -27.5402 2.00000 9 -23.4754 2.00000 10 -23.4675 2.00000 11 -23.4077 2.00000 12 -23.4028 2.00000 13 -23.1153 2.00000 14 -23.1088 2.00000 15 -23.0546 2.00000 16 -23.0510 2.00000 17 -20.0205 2.00000 18 -19.9910 2.00000 19 -19.9499 2.00000 20 -19.9159 2.00000 21 -19.7833 2.00000 22 -19.7637 2.00000 23 -19.7324 2.00000 24 -19.7306 2.00000 25 -19.6836 2.00000 26 -19.6558 2.00000 27 -19.6303 2.00000 28 -19.6299 2.00000 29 -19.5546 2.00000 30 -19.5467 2.00000 31 -19.5421 2.00000 32 -19.5328 2.00000 33 -19.5265 2.00000 34 -19.4983 2.00000 35 -19.4853 2.00000 36 -19.4840 2.00000 37 -19.3090 2.00000 38 -19.2832 2.00000 39 -19.2381 2.00000 40 -19.2303 2.00000 41 -19.2262 2.00000 42 -19.2196 2.00000 43 -19.1955 2.00000 44 -19.1912 2.00000 45 -19.1835 2.00000 46 -19.1746 2.00000 47 -19.1166 2.00000 48 -19.1129 2.00000 49 -19.0813 2.00000 50 -19.0595 2.00000 51 -18.9587 2.00000 52 -18.9226 2.00000 53 -18.9193 2.00000 54 -18.9131 2.00000 55 -18.8753 2.00000 56 -18.8575 2.00000 57 -18.8572 2.00000 58 -18.8552 2.00000 59 -18.8130 2.00000 60 -18.7939 2.00000 61 -18.7573 2.00000 62 -18.7347 2.00000 63 -13.4352 2.00000 64 -13.4351 2.00000 65 -12.8718 2.00000 66 -12.8711 2.00000 67 -12.8097 2.00000 68 -12.8092 2.00000 69 -12.7304 2.00000 70 -12.7298 2.00000 71 -11.5090 2.00000 72 -11.5086 2.00000 73 -11.5009 2.00000 74 -11.5001 2.00000 75 -11.4699 2.00000 76 -11.4697 2.00000 77 -11.1777 2.00000 78 -11.1775 2.00000 79 -11.1548 2.00000 80 -11.1546 2.00000 81 -11.1427 2.00000 82 -11.1426 2.00000 83 -11.1244 2.00000 84 -11.1241 2.00000 85 -11.0938 2.00000 86 -11.0938 2.00000 87 -11.0652 2.00000 88 -11.0651 2.00000 89 -11.0421 2.00000 90 -11.0417 2.00000 91 -11.0376 2.00000 92 -11.0374 2.00000 93 -11.0267 2.00000 94 -11.0267 2.00000 95 -9.4876 2.00000 96 -9.3394 2.00000 97 -9.2770 2.00000 98 -9.1425 2.00000 99 -9.0049 2.00000 100 -8.8680 2.00000 101 -8.7842 2.00000 102 -8.6656 2.00000 103 -8.0737 2.00000 104 -7.9605 2.00000 105 -7.8539 2.00000 106 -7.6969 2.00000 107 -7.6963 2.00000 108 -7.6752 2.00000 109 -7.6410 2.00000 110 -7.6345 2.00000 111 -7.5552 2.00000 112 -7.5457 2.00000 113 -7.4747 2.00000 114 -7.4340 2.00000 115 -7.4209 2.00000 116 -7.4206 2.00000 117 -7.3785 2.00000 118 -7.3711 2.00000 119 -7.3132 2.00000 120 -7.3030 2.00000 121 -7.2375 2.00000 122 -7.1818 2.00000 123 -7.1560 2.00000 124 -7.0900 2.00000 125 -7.0216 2.00000 126 -6.9940 2.00000 127 -6.9710 2.00000 128 -6.9295 2.00000 129 -6.7474 2.00000 130 -6.7169 2.00000 131 -6.6820 2.00000 132 -6.6521 2.00000 133 -6.6155 2.00000 134 -6.5746 2.00000 135 -6.5629 2.00000 136 -6.5272 2.00000 137 -6.4246 2.00000 138 -6.3473 2.00000 139 -6.3457 2.00000 140 -6.2374 2.00000 141 -6.2291 2.00000 142 -6.1973 2.00000 143 -6.0919 2.00000 144 -6.0895 2.00000 145 -5.9440 2.00000 146 -5.9262 2.00000 147 -5.7367 2.00000 148 -5.7131 2.00000 149 -5.3456 2.00000 150 -5.3249 2.00000 151 -5.2061 2.00000 152 -5.1573 2.00000 153 -4.9163 2.00000 154 -4.9012 2.00000 155 -4.8503 2.00000 156 -4.7993 2.00000 157 -4.7701 2.00000 158 -4.7341 2.00000 159 -4.6135 2.00000 160 -4.5951 2.00000 161 -4.5797 2.00000 162 -4.5603 2.00000 163 -4.4431 2.00000 164 -4.4328 2.00000 165 -4.3296 2.00000 166 -4.3265 2.00000 167 -4.1487 2.00000 168 -4.1216 2.00000 169 -3.8403 2.00000 170 -3.7669 2.00000 171 -3.7194 2.00000 172 -3.7088 2.00000 173 -3.6484 2.00000 174 -3.6200 2.00000 175 -3.5624 2.00000 176 -3.5219 2.00000 177 -3.4683 2.00000 178 -3.4587 2.00000 179 -3.4173 2.00000 180 -3.3848 2.00000 181 -3.2739 2.00000 182 -3.2498 2.00000 183 -3.2357 2.00000 184 -3.2246 2.00000 185 -3.1985 2.00000 186 -3.1816 2.00000 187 -3.1745 2.00000 188 -3.1719 2.00000 189 -3.1389 2.00000 190 -3.1025 2.00000 191 -3.0805 2.00000 192 -2.9957 2.00000 193 -2.9886 2.00000 194 -2.9601 2.00000 195 -2.9279 2.00000 196 -2.8898 2.00000 197 -2.8744 2.00000 198 -2.8253 2.00000 199 -2.7968 2.00000 200 -2.7384 2.00000 201 -2.7182 2.00000 202 -2.7057 2.00000 203 -2.5734 2.00000 204 -2.5617 2.00000 205 -2.5477 2.00000 206 -2.5330 2.00000 207 -2.5236 2.00000 208 -2.5076 2.00000 209 -2.4121 2.00000 210 -2.3754 2.00000 211 -2.3126 2.00000 212 -2.3102 2.00000 213 -2.2640 2.00000 214 -2.2525 2.00000 215 -2.2172 2.00000 216 -2.2107 2.00000 217 -2.1650 2.00000 218 -2.1346 2.00000 219 -2.1199 2.00000 220 -2.0012 2.00000 221 -1.9729 2.00000 222 -1.9483 2.00000 223 -1.8990 2.00000 224 -1.7841 2.00000 225 -1.7807 2.00000 226 -1.7495 2.00000 227 -1.7295 2.00000 228 -1.7190 2.00000 229 -1.5886 2.00000 230 -1.5860 2.00000 231 -1.5403 2.00000 232 -1.5361 2.00000 233 -1.5181 2.00000 234 -1.4649 2.00000 235 -1.4107 2.00000 236 -1.4012 2.00000 237 -1.3399 2.00000 238 -1.2844 2.00000 239 -1.2799 2.00000 240 -1.2286 2.00000 241 -1.2284 2.00000 242 -1.2037 2.00000 243 -1.1939 2.00000 244 -1.1784 2.00000 245 -1.1422 2.00000 246 -1.1237 2.00000 247 -1.1056 2.00000 248 -1.0904 2.00000 249 -1.0588 2.00000 250 -1.0311 2.00000 251 -1.0266 2.00000 252 -1.0191 2.00000 253 -0.9917 2.00000 254 -0.9639 2.00000 255 -0.9375 2.00000 256 -0.9280 2.00000 257 -0.9263 2.00000 258 -0.9009 2.00000 259 -0.8949 2.00000 260 -0.8686 2.00000 261 -0.8635 2.00000 262 -0.8261 2.00000 263 -0.8247 2.00000 264 -0.8034 2.00000 265 -0.7952 2.00000 266 -0.7807 2.00000 267 -0.7731 2.00000 268 -0.7405 2.00000 269 -0.7212 2.00000 270 -0.7211 2.00000 271 -0.6812 2.00000 272 -0.6547 2.00000 273 -0.6532 2.00000 274 -0.6372 2.00000 275 -0.5750 2.00000 276 -0.5632 2.00000 277 -0.5592 2.00000 278 -0.4796 2.00000 279 -0.3729 2.00000 280 -0.3609 2.00000 281 5.0007 0.00000 282 5.1805 0.00000 283 6.1047 0.00000 284 6.1861 0.00000 285 6.4181 0.00000 286 6.6039 0.00000 287 6.6437 0.00000 288 6.7861 0.00000 289 6.9308 0.00000 290 7.0421 0.00000 291 7.1092 0.00000 292 7.2000 0.00000 293 7.2788 0.00000 294 7.2917 0.00000 295 7.3162 0.00000 296 7.3661 0.00000 297 7.3889 0.00000 298 7.4940 0.00000 299 7.5590 0.00000 300 7.5607 0.00000 301 7.6276 0.00000 302 7.6334 0.00000 303 7.7159 0.00000 304 7.7698 0.00000 305 7.7718 0.00000 306 7.8027 0.00000 307 7.8796 0.00000 308 7.9099 0.00000 309 7.9099 0.00000 310 7.9514 0.00000 311 7.9628 0.00000 312 8.0021 0.00000 313 8.0313 0.00000 314 8.0442 0.00000 315 8.0845 0.00000 316 8.0923 0.00000 317 8.1402 0.00000 318 8.1935 0.00000 319 8.2128 0.00000 320 8.2515 0.00000 321 8.3005 0.00000 322 8.3138 0.00000 323 8.3537 0.00000 324 8.3920 0.00000 325 8.4405 0.00000 326 8.4528 0.00000 327 8.4796 0.00000 328 8.4881 0.00000 329 8.5259 0.00000 330 8.5386 0.00000 331 8.5793 0.00000 332 8.6349 0.00000 333 8.6492 0.00000 334 8.7140 0.00000 335 8.7311 0.00000 336 8.8007 0.00000 337 8.8026 0.00000 338 8.8443 0.00000 339 8.8656 0.00000 340 8.9396 0.00000 341 8.9464 0.00000 342 8.9803 0.00000 343 8.9808 0.00000 344 9.0126 0.00000 345 9.0285 0.00000 346 9.0358 0.00000 347 9.1357 0.00000 348 9.1770 0.00000 349 9.1950 0.00000 350 9.2084 0.00000 351 9.2155 0.00000 352 9.2648 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9960 2.00000 2 -27.9960 2.00000 3 -27.6404 2.00000 4 -27.6403 2.00000 5 -27.5465 2.00000 6 -27.5465 2.00000 7 -27.5402 2.00000 8 -27.5401 2.00000 9 -23.4746 2.00000 10 -23.4682 2.00000 11 -23.4086 2.00000 12 -23.4020 2.00000 13 -23.1159 2.00000 14 -23.1082 2.00000 15 -23.0541 2.00000 16 -23.0516 2.00000 17 -20.0211 2.00000 18 -19.9904 2.00000 19 -19.9501 2.00000 20 -19.9156 2.00000 21 -19.7815 2.00000 22 -19.7638 2.00000 23 -19.7339 2.00000 24 -19.7311 2.00000 25 -19.6840 2.00000 26 -19.6543 2.00000 27 -19.6323 2.00000 28 -19.6306 2.00000 29 -19.5536 2.00000 30 -19.5478 2.00000 31 -19.5460 2.00000 32 -19.5305 2.00000 33 -19.5227 2.00000 34 -19.5010 2.00000 35 -19.4855 2.00000 36 -19.4828 2.00000 37 -19.3051 2.00000 38 -19.2855 2.00000 39 -19.2439 2.00000 40 -19.2312 2.00000 41 -19.2222 2.00000 42 -19.2207 2.00000 43 -19.1985 2.00000 44 -19.1899 2.00000 45 -19.1805 2.00000 46 -19.1753 2.00000 47 -19.1215 2.00000 48 -19.1043 2.00000 49 -19.0769 2.00000 50 -19.0664 2.00000 51 -18.9590 2.00000 52 -18.9218 2.00000 53 -18.9196 2.00000 54 -18.9139 2.00000 55 -18.8758 2.00000 56 -18.8569 2.00000 57 -18.8561 2.00000 58 -18.8560 2.00000 59 -18.8129 2.00000 60 -18.7939 2.00000 61 -18.7575 2.00000 62 -18.7347 2.00000 63 -13.4359 2.00000 64 -13.4344 2.00000 65 -12.8739 2.00000 66 -12.8691 2.00000 67 -12.8103 2.00000 68 -12.8082 2.00000 69 -12.7318 2.00000 70 -12.7285 2.00000 71 -11.5094 2.00000 72 -11.5084 2.00000 73 -11.5008 2.00000 74 -11.5002 2.00000 75 -11.4699 2.00000 76 -11.4696 2.00000 77 -11.1796 2.00000 78 -11.1750 2.00000 79 -11.1544 2.00000 80 -11.1502 2.00000 81 -11.1490 2.00000 82 -11.1434 2.00000 83 -11.1257 2.00000 84 -11.1207 2.00000 85 -11.0956 2.00000 86 -11.0934 2.00000 87 -11.0675 2.00000 88 -11.0628 2.00000 89 -11.0443 2.00000 90 -11.0388 2.00000 91 -11.0383 2.00000 92 -11.0368 2.00000 93 -11.0279 2.00000 94 -11.0259 2.00000 95 -9.4957 2.00000 96 -9.3137 2.00000 97 -9.2809 2.00000 98 -9.1293 2.00000 99 -9.0301 2.00000 100 -8.8551 2.00000 101 -8.8456 2.00000 102 -8.6120 2.00000 103 -8.0788 2.00000 104 -7.9493 2.00000 105 -7.8592 2.00000 106 -7.7272 2.00000 107 -7.6923 2.00000 108 -7.6729 2.00000 109 -7.6422 2.00000 110 -7.6170 2.00000 111 -7.6079 2.00000 112 -7.4822 2.00000 113 -7.4533 2.00000 114 -7.4470 2.00000 115 -7.4301 2.00000 116 -7.4192 2.00000 117 -7.3860 2.00000 118 -7.3467 2.00000 119 -7.3102 2.00000 120 -7.2917 2.00000 121 -7.2362 2.00000 122 -7.2125 2.00000 123 -7.1964 2.00000 124 -7.0906 2.00000 125 -7.0259 2.00000 126 -6.9719 2.00000 127 -6.9549 2.00000 128 -6.8879 2.00000 129 -6.8248 2.00000 130 -6.7502 2.00000 131 -6.6444 2.00000 132 -6.6347 2.00000 133 -6.6138 2.00000 134 -6.5675 2.00000 135 -6.5418 2.00000 136 -6.5416 2.00000 137 -6.4219 2.00000 138 -6.3694 2.00000 139 -6.3436 2.00000 140 -6.2340 2.00000 141 -6.2267 2.00000 142 -6.1908 2.00000 143 -6.1011 2.00000 144 -6.0837 2.00000 145 -5.9542 2.00000 146 -5.9140 2.00000 147 -5.7276 2.00000 148 -5.7224 2.00000 149 -5.3742 2.00000 150 -5.2767 2.00000 151 -5.2294 2.00000 152 -5.1538 2.00000 153 -4.9443 2.00000 154 -4.8989 2.00000 155 -4.8118 2.00000 156 -4.7936 2.00000 157 -4.7888 2.00000 158 -4.6878 2.00000 159 -4.6649 2.00000 160 -4.5816 2.00000 161 -4.5664 2.00000 162 -4.5577 2.00000 163 -4.5117 2.00000 164 -4.3748 2.00000 165 -4.3437 2.00000 166 -4.3327 2.00000 167 -4.1538 2.00000 168 -4.1164 2.00000 169 -3.8551 2.00000 170 -3.7428 2.00000 171 -3.7399 2.00000 172 -3.7023 2.00000 173 -3.6501 2.00000 174 -3.6395 2.00000 175 -3.5243 2.00000 176 -3.5121 2.00000 177 -3.4982 2.00000 178 -3.4315 2.00000 179 -3.4112 2.00000 180 -3.4072 2.00000 181 -3.2943 2.00000 182 -3.2712 2.00000 183 -3.2373 2.00000 184 -3.2197 2.00000 185 -3.1996 2.00000 186 -3.1765 2.00000 187 -3.1744 2.00000 188 -3.1596 2.00000 189 -3.1088 2.00000 190 -3.1006 2.00000 191 -3.0889 2.00000 192 -3.0206 2.00000 193 -3.0051 2.00000 194 -2.9464 2.00000 195 -2.9130 2.00000 196 -2.8831 2.00000 197 -2.8581 2.00000 198 -2.8127 2.00000 199 -2.7917 2.00000 200 -2.7385 2.00000 201 -2.7310 2.00000 202 -2.6862 2.00000 203 -2.5835 2.00000 204 -2.5704 2.00000 205 -2.5545 2.00000 206 -2.5414 2.00000 207 -2.5219 2.00000 208 -2.4902 2.00000 209 -2.4243 2.00000 210 -2.3737 2.00000 211 -2.3306 2.00000 212 -2.2760 2.00000 213 -2.2720 2.00000 214 -2.2651 2.00000 215 -2.2055 2.00000 216 -2.2038 2.00000 217 -2.1985 2.00000 218 -2.1115 2.00000 219 -2.0772 2.00000 220 -2.0288 2.00000 221 -1.9586 2.00000 222 -1.9580 2.00000 223 -1.9118 2.00000 224 -1.7955 2.00000 225 -1.7714 2.00000 226 -1.7686 2.00000 227 -1.7490 2.00000 228 -1.7048 2.00000 229 -1.5944 2.00000 230 -1.5706 2.00000 231 -1.5449 2.00000 232 -1.5244 2.00000 233 -1.5231 2.00000 234 -1.4592 2.00000 235 -1.4082 2.00000 236 -1.3960 2.00000 237 -1.3525 2.00000 238 -1.2810 2.00000 239 -1.2712 2.00000 240 -1.2632 2.00000 241 -1.2377 2.00000 242 -1.2066 2.00000 243 -1.1861 2.00000 244 -1.1821 2.00000 245 -1.1407 2.00000 246 -1.1248 2.00000 247 -1.0853 2.00000 248 -1.0753 2.00000 249 -1.0728 2.00000 250 -1.0539 2.00000 251 -1.0207 2.00000 252 -1.0041 2.00000 253 -0.9657 2.00000 254 -0.9648 2.00000 255 -0.9532 2.00000 256 -0.9187 2.00000 257 -0.9141 2.00000 258 -0.8968 2.00000 259 -0.8935 2.00000 260 -0.8895 2.00000 261 -0.8765 2.00000 262 -0.8422 2.00000 263 -0.8395 2.00000 264 -0.8088 2.00000 265 -0.7925 2.00000 266 -0.7725 2.00000 267 -0.7719 2.00000 268 -0.7169 2.00000 269 -0.7149 2.00000 270 -0.6998 2.00000 271 -0.6849 2.00000 272 -0.6759 2.00000 273 -0.6532 2.00000 274 -0.6377 2.00000 275 -0.5855 2.00000 276 -0.5621 2.00000 277 -0.5592 2.00000 278 -0.4882 2.00000 279 -0.3692 2.00000 280 -0.3519 2.00000 281 5.1812 0.00000 282 5.3984 0.00000 283 5.4496 0.00000 284 5.9780 0.00000 285 6.5449 0.00000 286 6.6610 0.00000 287 6.8755 0.00000 288 6.9472 0.00000 289 6.9499 0.00000 290 7.1074 0.00000 291 7.1199 0.00000 292 7.1404 0.00000 293 7.2705 0.00000 294 7.3521 0.00000 295 7.3688 0.00000 296 7.3817 0.00000 297 7.4043 0.00000 298 7.4518 0.00000 299 7.4524 0.00000 300 7.5416 0.00000 301 7.5729 0.00000 302 7.7293 0.00000 303 7.7433 0.00000 304 7.7589 0.00000 305 7.7820 0.00000 306 7.8353 0.00000 307 7.8369 0.00000 308 7.9081 0.00000 309 7.9197 0.00000 310 7.9447 0.00000 311 7.9696 0.00000 312 7.9797 0.00000 313 8.0304 0.00000 314 8.0535 0.00000 315 8.0701 0.00000 316 8.0835 0.00000 317 8.1383 0.00000 318 8.1399 0.00000 319 8.1826 0.00000 320 8.2420 0.00000 321 8.2431 0.00000 322 8.2573 0.00000 323 8.4012 0.00000 324 8.4163 0.00000 325 8.4294 0.00000 326 8.4504 0.00000 327 8.4800 0.00000 328 8.4971 0.00000 329 8.5752 0.00000 330 8.5778 0.00000 331 8.6269 0.00000 332 8.6797 0.00000 333 8.6929 0.00000 334 8.7418 0.00000 335 8.7516 0.00000 336 8.7829 0.00000 337 8.7896 0.00000 338 8.8065 0.00000 339 8.8183 0.00000 340 8.8420 0.00000 341 8.8981 0.00000 342 8.9003 0.00000 343 8.9242 0.00000 344 9.0380 0.00000 345 9.0520 0.00000 346 9.0534 0.00000 347 9.0563 0.00000 348 9.0966 0.00000 349 9.1318 0.00000 350 9.2165 0.00000 351 9.2351 0.00000 352 9.2364 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9960 2.00000 2 -27.9960 2.00000 3 -27.6404 2.00000 4 -27.6403 2.00000 5 -27.5465 2.00000 6 -27.5465 2.00000 7 -27.5402 2.00000 8 -27.5401 2.00000 9 -23.4759 2.00000 10 -23.4664 2.00000 11 -23.4067 2.00000 12 -23.4035 2.00000 13 -23.1151 2.00000 14 -23.1096 2.00000 15 -23.0553 2.00000 16 -23.0505 2.00000 17 -20.0284 2.00000 18 -19.9998 2.00000 19 -19.9433 2.00000 20 -19.9059 2.00000 21 -19.7795 2.00000 22 -19.7716 2.00000 23 -19.7290 2.00000 24 -19.7268 2.00000 25 -19.6778 2.00000 26 -19.6616 2.00000 27 -19.6301 2.00000 28 -19.6268 2.00000 29 -19.5584 2.00000 30 -19.5503 2.00000 31 -19.5436 2.00000 32 -19.5433 2.00000 33 -19.5260 2.00000 34 -19.4897 2.00000 35 -19.4827 2.00000 36 -19.4772 2.00000 37 -19.3079 2.00000 38 -19.2795 2.00000 39 -19.2336 2.00000 40 -19.2331 2.00000 41 -19.2264 2.00000 42 -19.2178 2.00000 43 -19.1941 2.00000 44 -19.1927 2.00000 45 -19.1885 2.00000 46 -19.1633 2.00000 47 -19.1137 2.00000 48 -19.1117 2.00000 49 -19.0963 2.00000 50 -19.0588 2.00000 51 -18.9580 2.00000 52 -18.9250 2.00000 53 -18.9198 2.00000 54 -18.9154 2.00000 55 -18.8749 2.00000 56 -18.8589 2.00000 57 -18.8584 2.00000 58 -18.8577 2.00000 59 -18.8123 2.00000 60 -18.7930 2.00000 61 -18.7571 2.00000 62 -18.7346 2.00000 63 -13.4382 2.00000 64 -13.4378 2.00000 65 -12.8762 2.00000 66 -12.8709 2.00000 67 -12.8011 2.00000 68 -12.8001 2.00000 69 -12.7320 2.00000 70 -12.7278 2.00000 71 -11.5098 2.00000 72 -11.5091 2.00000 73 -11.5017 2.00000 74 -11.4998 2.00000 75 -11.4730 2.00000 76 -11.4725 2.00000 77 -11.1802 2.00000 78 -11.1753 2.00000 79 -11.1553 2.00000 80 -11.1495 2.00000 81 -11.1481 2.00000 82 -11.1439 2.00000 83 -11.1264 2.00000 84 -11.1220 2.00000 85 -11.0959 2.00000 86 -11.0923 2.00000 87 -11.0675 2.00000 88 -11.0629 2.00000 89 -11.0429 2.00000 90 -11.0396 2.00000 91 -11.0390 2.00000 92 -11.0373 2.00000 93 -11.0281 2.00000 94 -11.0254 2.00000 95 -9.4586 2.00000 96 -9.2672 2.00000 97 -9.2489 2.00000 98 -9.0865 2.00000 99 -9.0655 2.00000 100 -8.8837 2.00000 101 -8.8798 2.00000 102 -8.7212 2.00000 103 -8.0510 2.00000 104 -7.9820 2.00000 105 -7.9112 2.00000 106 -7.7066 2.00000 107 -7.7005 2.00000 108 -7.6798 2.00000 109 -7.6460 2.00000 110 -7.6132 2.00000 111 -7.5907 2.00000 112 -7.5041 2.00000 113 -7.4873 2.00000 114 -7.4469 2.00000 115 -7.4337 2.00000 116 -7.4127 2.00000 117 -7.3871 2.00000 118 -7.3339 2.00000 119 -7.3032 2.00000 120 -7.2811 2.00000 121 -7.2782 2.00000 122 -7.1910 2.00000 123 -7.1391 2.00000 124 -7.0874 2.00000 125 -7.0355 2.00000 126 -6.9316 2.00000 127 -6.9140 2.00000 128 -6.9059 2.00000 129 -6.7497 2.00000 130 -6.7298 2.00000 131 -6.6805 2.00000 132 -6.6530 2.00000 133 -6.5950 2.00000 134 -6.5893 2.00000 135 -6.5607 2.00000 136 -6.5164 2.00000 137 -6.4035 2.00000 138 -6.3430 2.00000 139 -6.2833 2.00000 140 -6.2787 2.00000 141 -6.2700 2.00000 142 -6.1616 2.00000 143 -6.1328 2.00000 144 -6.1316 2.00000 145 -5.9447 2.00000 146 -5.9254 2.00000 147 -5.7426 2.00000 148 -5.7002 2.00000 149 -5.3638 2.00000 150 -5.2890 2.00000 151 -5.1627 2.00000 152 -5.1392 2.00000 153 -4.9822 2.00000 154 -4.8835 2.00000 155 -4.8381 2.00000 156 -4.8200 2.00000 157 -4.7990 2.00000 158 -4.6728 2.00000 159 -4.6584 2.00000 160 -4.6163 2.00000 161 -4.5880 2.00000 162 -4.5686 2.00000 163 -4.4708 2.00000 164 -4.3696 2.00000 165 -4.3121 2.00000 166 -4.2736 2.00000 167 -4.2295 2.00000 168 -4.2020 2.00000 169 -3.8187 2.00000 170 -3.8106 2.00000 171 -3.7780 2.00000 172 -3.6675 2.00000 173 -3.6120 2.00000 174 -3.5815 2.00000 175 -3.5116 2.00000 176 -3.4685 2.00000 177 -3.4053 2.00000 178 -3.3665 2.00000 179 -3.3608 2.00000 180 -3.3101 2.00000 181 -3.2977 2.00000 182 -3.2714 2.00000 183 -3.2124 2.00000 184 -3.2014 2.00000 185 -3.1999 2.00000 186 -3.1925 2.00000 187 -3.1541 2.00000 188 -3.1507 2.00000 189 -3.1316 2.00000 190 -3.1224 2.00000 191 -3.0759 2.00000 192 -3.0498 2.00000 193 -3.0469 2.00000 194 -2.9775 2.00000 195 -2.9461 2.00000 196 -2.9221 2.00000 197 -2.8935 2.00000 198 -2.8718 2.00000 199 -2.8108 2.00000 200 -2.7726 2.00000 201 -2.7476 2.00000 202 -2.6696 2.00000 203 -2.6268 2.00000 204 -2.6100 2.00000 205 -2.6074 2.00000 206 -2.5989 2.00000 207 -2.5327 2.00000 208 -2.5189 2.00000 209 -2.3965 2.00000 210 -2.3833 2.00000 211 -2.3302 2.00000 212 -2.3194 2.00000 213 -2.2431 2.00000 214 -2.2411 2.00000 215 -2.2037 2.00000 216 -2.1883 2.00000 217 -2.1482 2.00000 218 -2.0353 2.00000 219 -2.0164 2.00000 220 -2.0090 2.00000 221 -1.9620 2.00000 222 -1.9488 2.00000 223 -1.8678 2.00000 224 -1.7850 2.00000 225 -1.7584 2.00000 226 -1.7542 2.00000 227 -1.7480 2.00000 228 -1.7413 2.00000 229 -1.5647 2.00000 230 -1.5603 2.00000 231 -1.5416 2.00000 232 -1.5400 2.00000 233 -1.5169 2.00000 234 -1.4835 2.00000 235 -1.4325 2.00000 236 -1.4091 2.00000 237 -1.3412 2.00000 238 -1.3102 2.00000 239 -1.2769 2.00000 240 -1.2365 2.00000 241 -1.2100 2.00000 242 -1.1982 2.00000 243 -1.1891 2.00000 244 -1.1868 2.00000 245 -1.1533 2.00000 246 -1.1195 2.00000 247 -1.0893 2.00000 248 -1.0697 2.00000 249 -1.0521 2.00000 250 -1.0429 2.00000 251 -1.0092 2.00000 252 -1.0056 2.00000 253 -0.9817 2.00000 254 -0.9475 2.00000 255 -0.9417 2.00000 256 -0.9321 2.00000 257 -0.9180 2.00000 258 -0.9160 2.00000 259 -0.9005 2.00000 260 -0.8995 2.00000 261 -0.8659 2.00000 262 -0.8647 2.00000 263 -0.8519 2.00000 264 -0.8301 2.00000 265 -0.8116 2.00000 266 -0.7943 2.00000 267 -0.7518 2.00000 268 -0.7512 2.00000 269 -0.7374 2.00000 270 -0.7247 2.00000 271 -0.7241 2.00000 272 -0.6597 2.00000 273 -0.6490 2.00000 274 -0.6450 2.00000 275 -0.5725 2.00000 276 -0.5621 2.00000 277 -0.5523 2.00000 278 -0.5289 2.00000 279 -0.3675 2.00000 280 -0.3409 2.00000 281 5.2179 0.00000 282 5.4690 0.00000 283 6.2249 0.00000 284 6.2270 0.00000 285 6.3517 0.00000 286 6.4399 0.00000 287 6.5627 0.00000 288 6.7752 0.00000 289 6.7967 0.00000 290 6.8808 0.00000 291 7.0288 0.00000 292 7.0683 0.00000 293 7.1251 0.00000 294 7.1423 0.00000 295 7.2686 0.00000 296 7.3211 0.00000 297 7.3314 0.00000 298 7.3560 0.00000 299 7.3712 0.00000 300 7.6012 0.00000 301 7.6149 0.00000 302 7.6324 0.00000 303 7.7310 0.00000 304 7.7664 0.00000 305 7.7811 0.00000 306 7.8308 0.00000 307 7.8703 0.00000 308 7.9313 0.00000 309 7.9552 0.00000 310 8.0324 0.00000 311 8.0391 0.00000 312 8.0496 0.00000 313 8.0765 0.00000 314 8.0807 0.00000 315 8.1172 0.00000 316 8.1752 0.00000 317 8.2221 0.00000 318 8.2456 0.00000 319 8.2467 0.00000 320 8.2842 0.00000 321 8.3199 0.00000 322 8.3877 0.00000 323 8.3953 0.00000 324 8.4084 0.00000 325 8.4963 0.00000 326 8.5179 0.00000 327 8.5315 0.00000 328 8.5489 0.00000 329 8.5513 0.00000 330 8.5771 0.00000 331 8.5916 0.00000 332 8.7486 0.00000 333 8.7576 0.00000 334 8.7595 0.00000 335 8.7886 0.00000 336 8.7918 0.00000 337 8.8264 0.00000 338 8.8788 0.00000 339 8.8817 0.00000 340 8.9081 0.00000 341 8.9141 0.00000 342 8.9324 0.00000 343 8.9795 0.00000 344 8.9937 0.00000 345 9.0612 0.00000 346 9.0869 0.00000 347 9.0976 0.00000 348 9.1278 0.00000 349 9.1317 0.00000 350 9.1323 0.00000 351 9.2344 0.00000 352 9.2801 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9960 2.00000 2 -27.9960 2.00000 3 -27.6404 2.00000 4 -27.6403 2.00000 5 -27.5465 2.00000 6 -27.5465 2.00000 7 -27.5402 2.00000 8 -27.5402 2.00000 9 -23.4751 2.00000 10 -23.4672 2.00000 11 -23.4076 2.00000 12 -23.4026 2.00000 13 -23.1157 2.00000 14 -23.1091 2.00000 15 -23.0548 2.00000 16 -23.0511 2.00000 17 -20.0282 2.00000 18 -20.0001 2.00000 19 -19.9433 2.00000 20 -19.9065 2.00000 21 -19.7776 2.00000 22 -19.7707 2.00000 23 -19.7300 2.00000 24 -19.7292 2.00000 25 -19.6764 2.00000 26 -19.6623 2.00000 27 -19.6301 2.00000 28 -19.6285 2.00000 29 -19.5599 2.00000 30 -19.5505 2.00000 31 -19.5438 2.00000 32 -19.5422 2.00000 33 -19.5246 2.00000 34 -19.4899 2.00000 35 -19.4864 2.00000 36 -19.4740 2.00000 37 -19.3044 2.00000 38 -19.2827 2.00000 39 -19.2380 2.00000 40 -19.2295 2.00000 41 -19.2262 2.00000 42 -19.2192 2.00000 43 -19.1974 2.00000 44 -19.1911 2.00000 45 -19.1863 2.00000 46 -19.1649 2.00000 47 -19.1169 2.00000 48 -19.1083 2.00000 49 -19.0884 2.00000 50 -19.0644 2.00000 51 -18.9594 2.00000 52 -18.9251 2.00000 53 -18.9189 2.00000 54 -18.9157 2.00000 55 -18.8754 2.00000 56 -18.8596 2.00000 57 -18.8581 2.00000 58 -18.8564 2.00000 59 -18.8124 2.00000 60 -18.7932 2.00000 61 -18.7572 2.00000 62 -18.7347 2.00000 63 -13.4382 2.00000 64 -13.4378 2.00000 65 -12.8738 2.00000 66 -12.8734 2.00000 67 -12.8009 2.00000 68 -12.8002 2.00000 69 -12.7298 2.00000 70 -12.7297 2.00000 71 -11.5098 2.00000 72 -11.5094 2.00000 73 -11.5011 2.00000 74 -11.5003 2.00000 75 -11.4729 2.00000 76 -11.4726 2.00000 77 -11.1781 2.00000 78 -11.1781 2.00000 79 -11.1549 2.00000 80 -11.1545 2.00000 81 -11.1428 2.00000 82 -11.1427 2.00000 83 -11.1257 2.00000 84 -11.1254 2.00000 85 -11.0938 2.00000 86 -11.0937 2.00000 87 -11.0652 2.00000 88 -11.0650 2.00000 89 -11.0414 2.00000 90 -11.0412 2.00000 91 -11.0385 2.00000 92 -11.0383 2.00000 93 -11.0267 2.00000 94 -11.0266 2.00000 95 -9.4587 2.00000 96 -9.2665 2.00000 97 -9.2471 2.00000 98 -9.0823 2.00000 99 -9.0650 2.00000 100 -8.8942 2.00000 101 -8.8803 2.00000 102 -8.7172 2.00000 103 -8.0490 2.00000 104 -7.9848 2.00000 105 -7.9091 2.00000 106 -7.7126 2.00000 107 -7.7106 2.00000 108 -7.6625 2.00000 109 -7.6445 2.00000 110 -7.6107 2.00000 111 -7.5675 2.00000 112 -7.5621 2.00000 113 -7.5052 2.00000 114 -7.4330 2.00000 115 -7.4126 2.00000 116 -7.3851 2.00000 117 -7.3741 2.00000 118 -7.3576 2.00000 119 -7.2959 2.00000 120 -7.2778 2.00000 121 -7.2696 2.00000 122 -7.1957 2.00000 123 -7.1516 2.00000 124 -7.0847 2.00000 125 -7.0574 2.00000 126 -6.9232 2.00000 127 -6.9032 2.00000 128 -6.8951 2.00000 129 -6.7692 2.00000 130 -6.7345 2.00000 131 -6.6881 2.00000 132 -6.6793 2.00000 133 -6.5869 2.00000 134 -6.5604 2.00000 135 -6.5528 2.00000 136 -6.5430 2.00000 137 -6.3856 2.00000 138 -6.3071 2.00000 139 -6.3043 2.00000 140 -6.2893 2.00000 141 -6.2666 2.00000 142 -6.1539 2.00000 143 -6.1492 2.00000 144 -6.1313 2.00000 145 -5.9397 2.00000 146 -5.9288 2.00000 147 -5.7301 2.00000 148 -5.7138 2.00000 149 -5.3384 2.00000 150 -5.2991 2.00000 151 -5.1679 2.00000 152 -5.1606 2.00000 153 -4.9362 2.00000 154 -4.9358 2.00000 155 -4.8292 2.00000 156 -4.8011 2.00000 157 -4.7651 2.00000 158 -4.7359 2.00000 159 -4.6238 2.00000 160 -4.6037 2.00000 161 -4.6030 2.00000 162 -4.5757 2.00000 163 -4.4325 2.00000 164 -4.4224 2.00000 165 -4.3108 2.00000 166 -4.2806 2.00000 167 -4.2350 2.00000 168 -4.1962 2.00000 169 -3.8235 2.00000 170 -3.8150 2.00000 171 -3.7715 2.00000 172 -3.6551 2.00000 173 -3.6014 2.00000 174 -3.5989 2.00000 175 -3.5215 2.00000 176 -3.4543 2.00000 177 -3.3875 2.00000 178 -3.3585 2.00000 179 -3.3530 2.00000 180 -3.3393 2.00000 181 -3.3163 2.00000 182 -3.2550 2.00000 183 -3.2316 2.00000 184 -3.2173 2.00000 185 -3.1952 2.00000 186 -3.1811 2.00000 187 -3.1686 2.00000 188 -3.1343 2.00000 189 -3.1207 2.00000 190 -3.1077 2.00000 191 -3.0741 2.00000 192 -3.0620 2.00000 193 -3.0395 2.00000 194 -2.9629 2.00000 195 -2.9392 2.00000 196 -2.9199 2.00000 197 -2.8788 2.00000 198 -2.8659 2.00000 199 -2.7845 2.00000 200 -2.7795 2.00000 201 -2.7455 2.00000 202 -2.7388 2.00000 203 -2.6307 2.00000 204 -2.6265 2.00000 205 -2.6032 2.00000 206 -2.5799 2.00000 207 -2.5345 2.00000 208 -2.5247 2.00000 209 -2.3888 2.00000 210 -2.3568 2.00000 211 -2.3302 2.00000 212 -2.3149 2.00000 213 -2.2569 2.00000 214 -2.2493 2.00000 215 -2.1875 2.00000 216 -2.1800 2.00000 217 -2.1663 2.00000 218 -2.0510 2.00000 219 -2.0440 2.00000 220 -1.9755 2.00000 221 -1.9577 2.00000 222 -1.9538 2.00000 223 -1.8747 2.00000 224 -1.7761 2.00000 225 -1.7728 2.00000 226 -1.7640 2.00000 227 -1.7549 2.00000 228 -1.7415 2.00000 229 -1.5696 2.00000 230 -1.5532 2.00000 231 -1.5465 2.00000 232 -1.5362 2.00000 233 -1.4922 2.00000 234 -1.4786 2.00000 235 -1.4369 2.00000 236 -1.4018 2.00000 237 -1.3449 2.00000 238 -1.3212 2.00000 239 -1.2755 2.00000 240 -1.2314 2.00000 241 -1.2102 2.00000 242 -1.2008 2.00000 243 -1.1897 2.00000 244 -1.1882 2.00000 245 -1.1352 2.00000 246 -1.1348 2.00000 247 -1.1009 2.00000 248 -1.0609 2.00000 249 -1.0584 2.00000 250 -1.0336 2.00000 251 -1.0092 2.00000 252 -0.9968 2.00000 253 -0.9918 2.00000 254 -0.9888 2.00000 255 -0.9463 2.00000 256 -0.9382 2.00000 257 -0.9116 2.00000 258 -0.9042 2.00000 259 -0.9002 2.00000 260 -0.8862 2.00000 261 -0.8573 2.00000 262 -0.8452 2.00000 263 -0.8262 2.00000 264 -0.8168 2.00000 265 -0.8031 2.00000 266 -0.7928 2.00000 267 -0.7876 2.00000 268 -0.7602 2.00000 269 -0.7268 2.00000 270 -0.7252 2.00000 271 -0.7159 2.00000 272 -0.6780 2.00000 273 -0.6538 2.00000 274 -0.6473 2.00000 275 -0.5951 2.00000 276 -0.5767 2.00000 277 -0.5620 2.00000 278 -0.4757 2.00000 279 -0.3687 2.00000 280 -0.3589 2.00000 281 5.3866 0.00000 282 5.7013 0.00000 283 5.7982 0.00000 284 5.8767 0.00000 285 6.4058 0.00000 286 6.4756 0.00000 287 6.6166 0.00000 288 6.7478 0.00000 289 6.7589 0.00000 290 6.9040 0.00000 291 7.0961 0.00000 292 7.1006 0.00000 293 7.1668 0.00000 294 7.2732 0.00000 295 7.2971 0.00000 296 7.3724 0.00000 297 7.3737 0.00000 298 7.4649 0.00000 299 7.5062 0.00000 300 7.5185 0.00000 301 7.5895 0.00000 302 7.6469 0.00000 303 7.6554 0.00000 304 7.7945 0.00000 305 7.8227 0.00000 306 7.8360 0.00000 307 7.8802 0.00000 308 7.9161 0.00000 309 7.9175 0.00000 310 7.9544 0.00000 311 8.0220 0.00000 312 8.0324 0.00000 313 8.0634 0.00000 314 8.1069 0.00000 315 8.1242 0.00000 316 8.1633 0.00000 317 8.1965 0.00000 318 8.2062 0.00000 319 8.2536 0.00000 320 8.2567 0.00000 321 8.3728 0.00000 322 8.3747 0.00000 323 8.4060 0.00000 324 8.4193 0.00000 325 8.4629 0.00000 326 8.4678 0.00000 327 8.5057 0.00000 328 8.5244 0.00000 329 8.5459 0.00000 330 8.5753 0.00000 331 8.6291 0.00000 332 8.6333 0.00000 333 8.6789 0.00000 334 8.7071 0.00000 335 8.7625 0.00000 336 8.7865 0.00000 337 8.8121 0.00000 338 8.8149 0.00000 339 8.8492 0.00000 340 8.9289 0.00000 341 8.9429 0.00000 342 8.9916 0.00000 343 9.0403 0.00000 344 9.0439 0.00000 345 9.0907 0.00000 346 9.1013 0.00000 347 9.1517 0.00000 348 9.1554 0.00000 349 9.1691 0.00000 350 9.1848 0.00000 351 9.1981 0.00000 352 9.2789 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9960 2.00000 2 -27.9960 2.00000 3 -27.6404 2.00000 4 -27.6403 2.00000 5 -27.5465 2.00000 6 -27.5465 2.00000 7 -27.5402 2.00000 8 -27.5401 2.00000 9 -23.4743 2.00000 10 -23.4680 2.00000 11 -23.4085 2.00000 12 -23.4018 2.00000 13 -23.1162 2.00000 14 -23.1085 2.00000 15 -23.0543 2.00000 16 -23.0517 2.00000 17 -20.0288 2.00000 18 -19.9994 2.00000 19 -19.9436 2.00000 20 -19.9060 2.00000 21 -19.7757 2.00000 22 -19.7713 2.00000 23 -19.7330 2.00000 24 -19.7290 2.00000 25 -19.6740 2.00000 26 -19.6629 2.00000 27 -19.6303 2.00000 28 -19.6294 2.00000 29 -19.5594 2.00000 30 -19.5515 2.00000 31 -19.5481 2.00000 32 -19.5367 2.00000 33 -19.5243 2.00000 34 -19.4933 2.00000 35 -19.4863 2.00000 36 -19.4716 2.00000 37 -19.3003 2.00000 38 -19.2849 2.00000 39 -19.2438 2.00000 40 -19.2297 2.00000 41 -19.2223 2.00000 42 -19.2201 2.00000 43 -19.2003 2.00000 44 -19.1880 2.00000 45 -19.1852 2.00000 46 -19.1673 2.00000 47 -19.1208 2.00000 48 -19.0991 2.00000 49 -19.0856 2.00000 50 -19.0699 2.00000 51 -18.9588 2.00000 52 -18.9251 2.00000 53 -18.9200 2.00000 54 -18.9162 2.00000 55 -18.8761 2.00000 56 -18.8602 2.00000 57 -18.8566 2.00000 58 -18.8561 2.00000 59 -18.8122 2.00000 60 -18.7933 2.00000 61 -18.7573 2.00000 62 -18.7348 2.00000 63 -13.4386 2.00000 64 -13.4374 2.00000 65 -12.8758 2.00000 66 -12.8714 2.00000 67 -12.8018 2.00000 68 -12.7991 2.00000 69 -12.7320 2.00000 70 -12.7275 2.00000 71 -11.5098 2.00000 72 -11.5096 2.00000 73 -11.5025 2.00000 74 -11.4990 2.00000 75 -11.4728 2.00000 76 -11.4727 2.00000 77 -11.1801 2.00000 78 -11.1755 2.00000 79 -11.1549 2.00000 80 -11.1504 2.00000 81 -11.1488 2.00000 82 -11.1434 2.00000 83 -11.1274 2.00000 84 -11.1214 2.00000 85 -11.0955 2.00000 86 -11.0932 2.00000 87 -11.0678 2.00000 88 -11.0624 2.00000 89 -11.0431 2.00000 90 -11.0397 2.00000 91 -11.0392 2.00000 92 -11.0370 2.00000 93 -11.0281 2.00000 94 -11.0252 2.00000 95 -9.4588 2.00000 96 -9.2649 2.00000 97 -9.2447 2.00000 98 -9.0741 2.00000 99 -9.0710 2.00000 100 -8.8956 2.00000 101 -8.8891 2.00000 102 -8.7125 2.00000 103 -8.0519 2.00000 104 -7.9810 2.00000 105 -7.9079 2.00000 106 -7.7317 2.00000 107 -7.6957 2.00000 108 -7.6725 2.00000 109 -7.6408 2.00000 110 -7.6066 2.00000 111 -7.6026 2.00000 112 -7.5045 2.00000 113 -7.4966 2.00000 114 -7.4414 2.00000 115 -7.4340 2.00000 116 -7.3963 2.00000 117 -7.3795 2.00000 118 -7.3200 2.00000 119 -7.2906 2.00000 120 -7.2884 2.00000 121 -7.2701 2.00000 122 -7.1829 2.00000 123 -7.1774 2.00000 124 -7.1045 2.00000 125 -7.0334 2.00000 126 -6.9130 2.00000 127 -6.9005 2.00000 128 -6.8900 2.00000 129 -6.7877 2.00000 130 -6.7566 2.00000 131 -6.6725 2.00000 132 -6.6362 2.00000 133 -6.6314 2.00000 134 -6.6258 2.00000 135 -6.5293 2.00000 136 -6.5067 2.00000 137 -6.3679 2.00000 138 -6.3087 2.00000 139 -6.3051 2.00000 140 -6.2882 2.00000 141 -6.2655 2.00000 142 -6.1793 2.00000 143 -6.1308 2.00000 144 -6.1305 2.00000 145 -5.9553 2.00000 146 -5.9089 2.00000 147 -5.7303 2.00000 148 -5.7213 2.00000 149 -5.3503 2.00000 150 -5.2420 2.00000 151 -5.2076 2.00000 152 -5.1567 2.00000 153 -4.9598 2.00000 154 -4.9282 2.00000 155 -4.8256 2.00000 156 -4.8180 2.00000 157 -4.7842 2.00000 158 -4.6684 2.00000 159 -4.6424 2.00000 160 -4.6017 2.00000 161 -4.5916 2.00000 162 -4.5814 2.00000 163 -4.4756 2.00000 164 -4.4064 2.00000 165 -4.3049 2.00000 166 -4.2887 2.00000 167 -4.2311 2.00000 168 -4.2014 2.00000 169 -3.8163 2.00000 170 -3.8151 2.00000 171 -3.7842 2.00000 172 -3.6502 2.00000 173 -3.6215 2.00000 174 -3.5829 2.00000 175 -3.4890 2.00000 176 -3.4461 2.00000 177 -3.3900 2.00000 178 -3.3753 2.00000 179 -3.3500 2.00000 180 -3.3331 2.00000 181 -3.3092 2.00000 182 -3.2784 2.00000 183 -3.2399 2.00000 184 -3.2136 2.00000 185 -3.1829 2.00000 186 -3.1700 2.00000 187 -3.1618 2.00000 188 -3.1209 2.00000 189 -3.1181 2.00000 190 -3.1037 2.00000 191 -3.0915 2.00000 192 -3.0600 2.00000 193 -3.0353 2.00000 194 -2.9906 2.00000 195 -2.9552 2.00000 196 -2.9418 2.00000 197 -2.8737 2.00000 198 -2.8352 2.00000 199 -2.7947 2.00000 200 -2.7671 2.00000 201 -2.7368 2.00000 202 -2.7271 2.00000 203 -2.6357 2.00000 204 -2.6258 2.00000 205 -2.6102 2.00000 206 -2.5674 2.00000 207 -2.5298 2.00000 208 -2.5162 2.00000 209 -2.4265 2.00000 210 -2.3449 2.00000 211 -2.3223 2.00000 212 -2.3106 2.00000 213 -2.2714 2.00000 214 -2.2423 2.00000 215 -2.1982 2.00000 216 -2.1679 2.00000 217 -2.1617 2.00000 218 -2.0640 2.00000 219 -2.0063 2.00000 220 -1.9981 2.00000 221 -1.9685 2.00000 222 -1.9637 2.00000 223 -1.8778 2.00000 224 -1.7922 2.00000 225 -1.7672 2.00000 226 -1.7670 2.00000 227 -1.7585 2.00000 228 -1.7433 2.00000 229 -1.5651 2.00000 230 -1.5500 2.00000 231 -1.5448 2.00000 232 -1.5363 2.00000 233 -1.4798 2.00000 234 -1.4766 2.00000 235 -1.4283 2.00000 236 -1.3984 2.00000 237 -1.3472 2.00000 238 -1.3089 2.00000 239 -1.2654 2.00000 240 -1.2646 2.00000 241 -1.2273 2.00000 242 -1.2230 2.00000 243 -1.1887 2.00000 244 -1.1860 2.00000 245 -1.1591 2.00000 246 -1.1396 2.00000 247 -1.0842 2.00000 248 -1.0734 2.00000 249 -1.0507 2.00000 250 -1.0186 2.00000 251 -1.0138 2.00000 252 -0.9968 2.00000 253 -0.9628 2.00000 254 -0.9492 2.00000 255 -0.9324 2.00000 256 -0.9239 2.00000 257 -0.9230 2.00000 258 -0.9176 2.00000 259 -0.8937 2.00000 260 -0.8724 2.00000 261 -0.8669 2.00000 262 -0.8667 2.00000 263 -0.8608 2.00000 264 -0.8246 2.00000 265 -0.8211 2.00000 266 -0.7827 2.00000 267 -0.7628 2.00000 268 -0.7355 2.00000 269 -0.7325 2.00000 270 -0.7204 2.00000 271 -0.7143 2.00000 272 -0.6823 2.00000 273 -0.6518 2.00000 274 -0.6509 2.00000 275 -0.6107 2.00000 276 -0.5924 2.00000 277 -0.5547 2.00000 278 -0.4839 2.00000 279 -0.3581 2.00000 280 -0.3558 2.00000 281 5.4715 0.00000 282 5.7255 0.00000 283 5.9502 0.00000 284 5.9906 0.00000 285 6.0527 0.00000 286 6.2263 0.00000 287 6.3533 0.00000 288 6.7204 0.00000 289 7.0019 0.00000 290 7.0144 0.00000 291 7.1562 0.00000 292 7.2186 0.00000 293 7.2340 0.00000 294 7.2831 0.00000 295 7.3357 0.00000 296 7.3838 0.00000 297 7.3945 0.00000 298 7.3961 0.00000 299 7.4580 0.00000 300 7.5824 0.00000 301 7.6222 0.00000 302 7.6621 0.00000 303 7.7586 0.00000 304 7.7606 0.00000 305 7.7809 0.00000 306 7.8443 0.00000 307 7.8896 0.00000 308 7.8900 0.00000 309 7.9097 0.00000 310 7.9857 0.00000 311 8.0046 0.00000 312 8.0528 0.00000 313 8.0774 0.00000 314 8.1207 0.00000 315 8.1410 0.00000 316 8.1530 0.00000 317 8.1536 0.00000 318 8.2164 0.00000 319 8.2313 0.00000 320 8.2669 0.00000 321 8.2991 0.00000 322 8.3366 0.00000 323 8.3674 0.00000 324 8.3725 0.00000 325 8.4212 0.00000 326 8.4384 0.00000 327 8.4628 0.00000 328 8.5490 0.00000 329 8.5664 0.00000 330 8.6121 0.00000 331 8.6218 0.00000 332 8.6736 0.00000 333 8.7116 0.00000 334 8.7663 0.00000 335 8.7670 0.00000 336 8.7845 0.00000 337 8.7974 0.00000 338 8.8658 0.00000 339 8.8695 0.00000 340 8.8853 0.00000 341 8.9133 0.00000 342 8.9137 0.00000 343 8.9457 0.00000 344 9.0496 0.00000 345 9.0504 0.00000 346 9.0993 0.00000 347 9.1802 0.00000 348 9.2092 0.00000 349 9.2194 0.00000 350 9.2301 0.00000 351 9.2572 0.00000 352 9.2708 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.149 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.149 -2.159 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.728 0.000 -0.000 -16.482 0.000 -0.000 -0.001 -0.001 0.000 -16.731 0.001 0.000 -16.485 0.001 -0.001 -0.001 -0.000 0.001 -16.730 -0.000 0.001 -16.484 0.000 0.000 -16.482 0.000 -0.000 -16.233 0.000 -0.000 -0.001 -0.001 0.000 -16.485 0.001 0.000 -16.236 0.001 -0.001 -0.001 -0.000 0.001 -16.484 -0.000 0.001 -16.235 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.085 0.016 0.000 -0.074 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.387 0.000 0.000 -1.359 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.018 0.085 0.000 3.228 -0.000 0.000 -1.235 0.009 0.000 0.000 0.033 -0.013 -0.005 -0.026 0.016 0.000 -0.000 3.328 0.000 0.009 -1.317 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.359 0.000 0.000 1.342 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.074 0.000 -1.235 0.009 0.000 1.250 -0.018 0.000 0.000 -0.027 0.014 0.005 0.026 -0.002 0.000 0.009 -1.317 0.000 -0.018 1.317 0.000 0.000 0.014 0.008 0.011 0.000 0.000 0.035 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2996548 Edisp (eV): -12.70577 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.30266 1160.30266 1160.30266 Ewald -5420.13138 -8322.02681 -7301.17350 0.00000 0.00000 407.74902 Hartree 5832.67358 3877.23281 4328.91655 0.00001 0.00003 270.43819 E(xc) -2509.69796 -2514.22892 -2510.97972 0.00014 0.00003 1.25407 Local -8702.25548 -4053.09959 -5322.88129 0.00176 -0.00003 -653.86464 n-local -688.25953 -696.70892 -688.48440 -0.01451 -0.00006 -1.75283 augment 157.27565 170.32408 156.20048 -0.00174 -0.00005 -0.74225 Kinetic 10183.92468 10392.85507 10191.45469 0.06264 0.00100 -23.35386 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.81829 -14.87993 -13.57032 -0.00000 0.00000 0.31753 ------------------------------------------------------------------------------------- Total 0.01394 -0.22956 -0.21486 0.00000 0.00000 0.04524 in kB 0.01501 -0.24714 -0.23131 0.00000 0.00000 0.04870 external pressure = -0.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.17 direct lattice vectors reciprocal lattice vectors 19.737145153 0.000000000 -0.105976658 0.050690795 -0.062515992 0.004638616 9.868572576 7.997953564 -0.052988329 0.000000000 0.125031984 0.000000000 -0.863104557 0.000000000 9.432006363 0.000569554 0.000000000 0.106074100 length of vectors 19.737429666 12.702708124 9.471414546 0.080618377 0.125031984 0.106075629 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.142E-04 0.499E+02 0.127E+03 -.124E-10 -.504E+02 0.587E+00 0.000E+00 0.496E+00 0.136E-02 -.497E-07 0.211E-02 0.128E+03 -.142E-04 -.499E+02 -.127E+03 0.146E-10 0.504E+02 -.587E+00 0.000E+00 -.496E+00 -.136E-02 0.497E-07 -.211E-02 -.134E+03 -.274E-05 0.580E+02 0.133E+03 0.309E-10 -.582E+02 0.685E+00 0.000E+00 0.199E+00 -.646E-04 -.212E-07 -.241E-02 0.134E+03 0.274E-05 -.580E+02 -.133E+03 -.230E-10 0.582E+02 -.685E+00 0.000E+00 -.199E+00 0.646E-04 0.212E-07 0.241E-02 -.355E+02 -.766E+02 -.649E+02 0.350E+02 0.759E+02 0.655E+02 0.484E+00 0.583E+00 -.458E+00 0.197E-02 -.127E-03 0.160E-02 0.355E+02 -.766E+02 0.649E+02 -.350E+02 0.759E+02 -.655E+02 -.484E+00 0.583E+00 0.458E+00 -.197E-02 -.127E-03 -.160E-02 0.355E+02 0.766E+02 0.649E+02 -.350E+02 -.759E+02 -.655E+02 -.484E+00 -.583E+00 0.458E+00 -.197E-02 0.127E-03 -.160E-02 -.355E+02 0.766E+02 -.649E+02 0.350E+02 -.759E+02 0.655E+02 0.484E+00 -.583E+00 -.458E+00 0.197E-02 0.127E-03 0.160E-02 -.756E-12 -.695E-14 -.210E-11 -.347E-12 0.117E-12 -.693E-12 0.252E-28 0.000E+00 0.202E-27 -.866E-12 -.180E-12 -.540E-12 0.425E-13 0.682E-13 0.360E-13 0.438E-12 0.159E-11 0.867E-15 -.126E-27 0.000E+00 -.202E-27 -.460E-12 -.595E-12 0.202E-11 -.623E-13 -.303E-13 -.326E-13 -.275E-12 -.502E-12 -.555E-12 0.726E-28 0.000E+00 0.000E+00 -.840E-13 -.458E-12 -.197E-11 -.447E-12 -.430E-12 0.188E-11 0.344E-12 0.365E-12 0.750E-12 -.757E-28 0.000E+00 0.000E+00 0.606E-12 -.810E-13 -.235E-11 -.155E+01 0.151E+01 0.359E+01 0.151E+01 -.137E+01 -.402E+01 0.486E-01 -.116E+00 0.409E+00 -.184E-04 -.155E-03 -.950E-03 0.155E+01 0.151E+01 -.359E+01 -.151E+01 -.137E+01 0.402E+01 -.486E-01 -.116E+00 -.409E+00 0.184E-04 -.155E-03 0.950E-03 0.155E+01 -.151E+01 -.359E+01 -.151E+01 0.137E+01 0.402E+01 -.486E-01 0.116E+00 -.409E+00 0.184E-04 0.155E-03 0.950E-03 -.155E+01 -.151E+01 0.359E+01 0.151E+01 0.137E+01 -.402E+01 0.486E-01 0.116E+00 0.409E+00 -.184E-04 0.155E-03 -.950E-03 -.556E+02 -.587E-01 -.307E+01 0.547E+02 -.165E+01 0.386E+01 0.101E+01 0.175E+01 -.830E+00 0.647E-02 0.183E-02 -.111E-02 0.556E+02 -.587E-01 0.307E+01 -.547E+02 -.165E+01 -.386E+01 -.101E+01 0.175E+01 0.830E+00 -.647E-02 0.183E-02 0.111E-02 0.556E+02 0.587E-01 0.307E+01 -.547E+02 0.165E+01 -.386E+01 -.101E+01 -.175E+01 0.830E+00 -.647E-02 -.183E-02 0.111E-02 -.556E+02 0.587E-01 -.307E+01 0.547E+02 0.165E+01 0.386E+01 0.101E+01 -.175E+01 -.830E+00 0.647E-02 -.183E-02 -.111E-02 0.473E+02 0.238E+01 0.105E+02 -.498E+02 -.123E+01 -.103E+02 0.240E+01 -.113E+01 -.213E+00 -.758E-03 -.103E-02 0.199E-02 -.473E+02 0.238E+01 -.105E+02 0.498E+02 -.123E+01 0.103E+02 -.240E+01 -.113E+01 0.213E+00 0.758E-03 -.103E-02 -.199E-02 -.473E+02 -.238E+01 -.105E+02 0.498E+02 0.123E+01 0.103E+02 -.240E+01 0.113E+01 0.213E+00 0.758E-03 0.103E-02 -.199E-02 0.473E+02 -.238E+01 0.105E+02 -.498E+02 0.123E+01 -.103E+02 0.240E+01 0.113E+01 -.213E+00 -.758E-03 0.103E-02 0.199E-02 0.136E+02 -.647E-05 -.544E+02 -.140E+02 0.870E-11 0.547E+02 0.403E+00 0.000E+00 -.222E+00 0.293E-02 -.161E-06 -.267E-02 -.136E+02 0.647E-05 0.544E+02 0.140E+02 -.558E-11 -.547E+02 -.403E+00 0.000E+00 0.222E+00 -.293E-02 0.161E-06 0.267E-02 0.316E+02 -.174E-05 0.742E+02 -.321E+02 -.115E-10 -.747E+02 0.600E+00 0.000E+00 0.580E+00 0.142E-02 -.682E-07 -.219E-02 -.316E+02 0.174E-05 -.742E+02 0.321E+02 0.126E-10 0.747E+02 -.600E+00 0.000E+00 -.580E+00 -.142E-02 0.682E-07 0.219E-02 0.196E+02 -.789E+02 0.293E+02 -.198E+02 0.791E+02 -.297E+02 0.277E+00 -.134E+00 0.332E+00 0.998E-03 0.138E-02 0.114E-02 -.196E+02 -.789E+02 -.293E+02 0.198E+02 0.791E+02 0.297E+02 -.277E+00 -.134E+00 -.332E+00 -.998E-03 0.138E-02 -.114E-02 -.196E+02 0.789E+02 -.293E+02 0.198E+02 -.791E+02 0.297E+02 -.277E+00 0.134E+00 -.332E+00 -.998E-03 -.138E-02 -.114E-02 0.196E+02 0.789E+02 0.293E+02 -.198E+02 -.791E+02 -.297E+02 0.277E+00 0.134E+00 0.332E+00 0.998E-03 -.138E-02 0.114E-02 0.261E+02 -.216E+03 0.967E+02 -.362E+02 0.252E+03 -.116E+03 0.101E+02 -.356E+02 0.196E+02 0.399E-03 -.275E-03 0.142E-02 -.261E+02 -.216E+03 -.967E+02 0.362E+02 0.252E+03 0.116E+03 -.101E+02 -.356E+02 -.196E+02 -.399E-03 -.275E-03 -.142E-02 -.261E+02 0.216E+03 -.967E+02 0.362E+02 -.252E+03 0.116E+03 -.101E+02 0.356E+02 -.196E+02 -.399E-03 0.275E-03 -.142E-02 0.261E+02 0.216E+03 0.967E+02 -.362E+02 -.252E+03 -.116E+03 0.101E+02 0.356E+02 0.196E+02 0.399E-03 0.275E-03 0.142E-02 0.584E+01 0.225E+03 0.113E+03 -.145E+02 -.261E+03 -.135E+03 0.872E+01 0.360E+02 0.220E+02 0.308E-02 0.342E-02 0.508E-03 -.584E+01 0.225E+03 -.113E+03 0.145E+02 -.261E+03 0.135E+03 -.872E+01 0.360E+02 -.220E+02 -.308E-02 0.342E-02 -.508E-03 -.584E+01 -.225E+03 -.113E+03 0.145E+02 0.261E+03 0.135E+03 -.872E+01 -.360E+02 -.220E+02 -.308E-02 -.342E-02 -.508E-03 0.584E+01 -.225E+03 0.113E+03 -.145E+02 0.261E+03 -.135E+03 0.872E+01 -.360E+02 0.220E+02 0.308E-02 -.342E-02 0.508E-03 0.345E+02 0.384E+01 -.235E+03 -.488E+02 -.465E+01 0.277E+03 0.144E+02 0.781E+00 -.416E+02 0.168E-02 0.926E-03 -.205E-02 -.345E+02 0.384E+01 0.235E+03 0.488E+02 -.465E+01 -.277E+03 -.144E+02 0.781E+00 0.416E+02 -.168E-02 0.926E-03 0.205E-02 -.345E+02 -.384E+01 0.235E+03 0.488E+02 0.465E+01 -.277E+03 -.144E+02 -.781E+00 0.416E+02 -.168E-02 -.926E-03 0.205E-02 0.345E+02 -.384E+01 -.235E+03 -.488E+02 0.465E+01 0.277E+03 0.144E+02 -.781E+00 -.416E+02 0.168E-02 -.926E-03 -.205E-02 -.130E+02 -.201E+03 0.106E+03 0.470E+01 0.235E+03 -.123E+03 0.829E+01 -.340E+02 0.176E+02 0.158E-02 -.138E-02 0.361E-03 0.130E+02 -.201E+03 -.106E+03 -.470E+01 0.235E+03 0.123E+03 -.829E+01 -.340E+02 -.176E+02 -.158E-02 -.138E-02 -.360E-03 0.130E+02 0.201E+03 -.106E+03 -.470E+01 -.235E+03 0.123E+03 -.829E+01 0.340E+02 -.176E+02 -.158E-02 0.138E-02 -.361E-03 -.130E+02 0.201E+03 0.106E+03 0.470E+01 -.235E+03 -.123E+03 0.829E+01 0.340E+02 0.176E+02 0.158E-02 0.138E-02 0.360E-03 0.152E+02 0.195E+03 0.108E+03 -.260E+02 -.228E+03 -.125E+03 0.108E+02 0.326E+02 0.177E+02 0.442E-03 0.252E-03 -.106E-02 -.152E+02 0.195E+03 -.108E+03 0.260E+02 -.228E+03 0.125E+03 -.108E+02 0.326E+02 -.177E+02 -.442E-03 0.252E-03 0.106E-02 -.152E+02 -.195E+03 -.108E+03 0.260E+02 0.228E+03 0.125E+03 -.108E+02 -.326E+02 -.177E+02 -.442E-03 -.252E-03 0.106E-02 0.152E+02 -.195E+03 0.108E+03 -.260E+02 0.228E+03 -.125E+03 0.108E+02 -.326E+02 0.177E+02 0.442E-03 -.252E-03 -.106E-02 0.291E+02 -.250E+01 -.218E+03 -.414E+02 0.349E+01 0.257E+03 0.124E+02 -.977E+00 -.388E+02 0.106E-02 -.153E-02 -.403E-02 -.291E+02 -.250E+01 0.218E+03 0.414E+02 0.349E+01 -.257E+03 -.124E+02 -.977E+00 0.388E+02 -.106E-02 -.153E-02 0.403E-02 -.291E+02 0.250E+01 0.218E+03 0.414E+02 -.349E+01 -.257E+03 -.124E+02 0.977E+00 0.388E+02 -.106E-02 0.153E-02 0.403E-02 0.291E+02 0.250E+01 -.218E+03 -.414E+02 -.349E+01 0.257E+03 0.124E+02 0.977E+00 -.388E+02 0.106E-02 0.153E-02 -.403E-02 -.246E+03 -.486E+02 -.107E+02 0.287E+03 0.550E+02 0.145E+02 -.404E+02 -.648E+01 -.383E+01 0.471E-02 0.258E-03 0.300E-04 0.246E+03 -.486E+02 0.107E+02 -.287E+03 0.550E+02 -.145E+02 0.404E+02 -.648E+01 0.383E+01 -.471E-02 0.257E-03 -.300E-04 0.246E+03 0.486E+02 0.107E+02 -.287E+03 -.550E+02 -.145E+02 0.404E+02 0.648E+01 0.383E+01 -.471E-02 -.258E-03 -.300E-04 -.246E+03 0.486E+02 -.107E+02 0.287E+03 -.550E+02 0.145E+02 -.404E+02 0.648E+01 -.383E+01 0.471E-02 -.257E-03 0.300E-04 -.272E+03 0.178E+02 -.866E+00 0.319E+03 -.192E+02 0.160E+01 -.471E+02 0.135E+01 -.757E+00 -.521E-03 -.348E-03 -.972E-04 0.272E+03 0.178E+02 0.866E+00 -.319E+03 -.192E+02 -.160E+01 0.471E+02 0.135E+01 0.757E+00 0.521E-03 -.348E-03 0.972E-04 0.272E+03 -.178E+02 0.866E+00 -.319E+03 0.192E+02 -.160E+01 0.471E+02 -.135E+01 0.757E+00 0.521E-03 0.348E-03 0.972E-04 -.272E+03 -.178E+02 -.866E+00 0.319E+03 0.192E+02 0.160E+01 -.471E+02 -.135E+01 -.757E+00 -.521E-03 0.348E-03 -.972E-04 -.655E+01 -.561E-05 -.116E+03 -.751E+01 0.114E-11 0.829E+02 0.141E+02 0.000E+00 0.328E+02 0.340E-02 0.240E-06 -.302E-02 0.655E+01 0.561E-05 0.116E+03 0.751E+01 0.378E-11 -.829E+02 -.141E+02 0.000E+00 -.328E+02 -.340E-02 -.240E-06 0.302E-02 0.408E+00 0.336E-05 -.107E+03 -.473E+01 -.231E-11 0.739E+02 0.432E+01 0.271E-19 0.329E+02 0.128E-02 0.438E-07 0.198E-02 -.408E+00 -.336E-05 0.107E+03 0.473E+01 0.686E-11 -.739E+02 -.432E+01 -.271E-19 -.329E+02 -.128E-02 -.438E-07 -.198E-02 0.224E+02 0.524E+02 -.196E+00 -.277E+02 -.201E+02 -.934E+01 0.531E+01 -.324E+02 0.958E+01 0.104E-02 0.507E-03 -.112E-03 -.224E+02 0.524E+02 0.196E+00 0.277E+02 -.201E+02 0.934E+01 -.531E+01 -.324E+02 -.958E+01 -.104E-02 0.507E-03 0.111E-03 -.224E+02 -.524E+02 0.196E+00 0.277E+02 0.201E+02 0.934E+01 -.531E+01 0.324E+02 -.958E+01 -.104E-02 -.507E-03 0.112E-03 0.224E+02 -.524E+02 -.196E+00 -.277E+02 0.201E+02 -.934E+01 0.531E+01 0.324E+02 0.958E+01 0.104E-02 -.507E-03 -.111E-03 0.187E+02 -.106E+03 0.148E+03 -.544E+02 0.100E+03 -.165E+03 0.358E+02 0.636E+01 0.177E+02 0.119E-02 0.396E-04 -.212E-02 -.187E+02 -.106E+03 -.148E+03 0.544E+02 0.100E+03 0.165E+03 -.358E+02 0.636E+01 -.177E+02 -.119E-02 0.395E-04 0.212E-02 -.187E+02 0.106E+03 -.148E+03 0.544E+02 -.100E+03 0.165E+03 -.358E+02 -.636E+01 -.177E+02 -.119E-02 -.396E-04 0.212E-02 0.187E+02 0.106E+03 0.148E+03 -.544E+02 -.100E+03 -.165E+03 0.358E+02 -.636E+01 0.177E+02 0.119E-02 -.395E-04 -.212E-02 0.237E+02 0.115E+03 0.834E+02 -.610E+02 -.104E+03 -.817E+02 0.374E+02 -.110E+02 -.169E+01 -.248E-03 -.440E-02 0.783E-02 -.237E+02 0.115E+03 -.834E+02 0.610E+02 -.104E+03 0.817E+02 -.374E+02 -.110E+02 0.169E+01 0.247E-03 -.440E-02 -.783E-02 -.237E+02 -.115E+03 -.834E+02 0.610E+02 0.104E+03 0.817E+02 -.374E+02 0.110E+02 0.169E+01 0.248E-03 0.440E-02 -.783E-02 0.237E+02 -.115E+03 0.834E+02 -.610E+02 0.104E+03 -.817E+02 0.374E+02 0.110E+02 -.169E+01 -.247E-03 0.440E-02 0.783E-02 -.186E+02 0.345E+02 -.284E+02 0.397E+02 -.126E+02 0.412E+02 -.211E+02 -.220E+02 -.129E+02 0.208E-02 0.101E-04 -.254E-03 0.186E+02 0.345E+02 0.284E+02 -.397E+02 -.126E+02 -.412E+02 0.211E+02 -.220E+02 0.129E+02 -.208E-02 0.101E-04 0.254E-03 0.186E+02 -.345E+02 0.284E+02 -.397E+02 0.126E+02 -.412E+02 0.211E+02 0.220E+02 0.129E+02 -.208E-02 -.101E-04 0.254E-03 -.186E+02 -.345E+02 -.284E+02 0.397E+02 0.126E+02 0.412E+02 -.211E+02 0.220E+02 -.129E+02 0.208E-02 -.101E-04 -.254E-03 0.329E+02 0.110E-04 -.496E+02 -.609E+02 -.574E-11 0.267E+02 0.281E+02 0.271E-19 0.228E+02 -.296E-03 -.932E-07 0.634E-02 -.329E+02 -.110E-04 0.496E+02 0.609E+02 0.752E-11 -.267E+02 -.281E+02 -.271E-19 -.228E+02 0.296E-03 0.932E-07 -.634E-02 -.721E+02 0.211E-05 -.362E+02 0.800E+02 0.541E-12 0.376E+02 -.783E+01 -.847E-21 -.144E+01 0.122E-03 0.559E-07 -.350E-03 0.721E+02 -.211E-05 0.362E+02 -.800E+02 0.262E-12 -.376E+02 0.783E+01 0.847E-21 0.144E+01 -.122E-03 -.559E-07 0.350E-03 0.317E+02 -.122E-05 -.915E+02 -.357E+02 -.100E-11 0.990E+02 0.399E+01 0.000E+00 -.745E+01 -.404E-04 -.112E-07 -.115E-03 -.317E+02 0.122E-05 0.915E+02 0.357E+02 0.145E-11 -.990E+02 -.399E+01 0.000E+00 0.745E+01 0.404E-04 0.112E-07 0.115E-03 -.532E+02 0.260E-05 -.381E+02 0.599E+02 -.679E-12 0.409E+02 -.676E+01 0.847E-21 -.280E+01 0.167E-03 0.321E-09 0.250E-03 0.532E+02 -.260E-05 0.381E+02 -.599E+02 0.101E-11 -.409E+02 0.676E+01 -.847E-21 0.280E+01 -.167E-03 -.320E-09 -.250E-03 0.479E+02 0.101E-05 -.890E+02 -.531E+02 0.883E-13 0.957E+02 0.516E+01 0.847E-21 -.667E+01 -.139E-03 -.177E-08 0.483E-03 -.479E+02 -.101E-05 0.890E+02 0.531E+02 0.233E-11 -.957E+02 -.516E+01 -.847E-21 0.667E+01 0.139E-03 0.177E-08 -.483E-03 -.361E+02 0.275E+02 -.479E+02 0.405E+02 -.295E+02 0.530E+02 -.438E+01 0.196E+01 -.510E+01 0.513E-04 0.328E-04 -.430E-04 0.361E+02 0.275E+02 0.479E+02 -.405E+02 -.295E+02 -.530E+02 0.438E+01 0.196E+01 0.510E+01 -.512E-04 0.328E-04 0.429E-04 0.361E+02 -.275E+02 0.479E+02 -.405E+02 0.295E+02 -.530E+02 0.438E+01 -.196E+01 0.510E+01 -.513E-04 -.328E-04 0.430E-04 -.361E+02 -.275E+02 -.479E+02 0.405E+02 0.295E+02 0.530E+02 -.438E+01 -.196E+01 -.510E+01 0.512E-04 -.328E-04 -.429E-04 0.399E+02 0.656E+02 0.202E+02 -.440E+02 -.718E+02 -.221E+02 0.411E+01 0.613E+01 0.193E+01 0.416E-03 0.155E-03 0.113E-03 -.399E+02 0.656E+02 -.202E+02 0.440E+02 -.718E+02 0.221E+02 -.411E+01 0.613E+01 -.193E+01 -.416E-03 0.154E-03 -.113E-03 -.399E+02 -.656E+02 -.202E+02 0.440E+02 0.718E+02 0.221E+02 -.411E+01 -.613E+01 -.193E+01 -.416E-03 -.155E-03 -.113E-03 0.399E+02 -.656E+02 0.202E+02 -.440E+02 0.718E+02 -.221E+02 0.411E+01 -.613E+01 0.193E+01 0.416E-03 -.154E-03 0.113E-03 -.622E+02 -.178E+02 0.465E+02 0.692E+02 0.174E+02 -.502E+02 -.693E+01 0.442E+00 0.369E+01 0.264E-03 0.117E-03 -.127E-03 0.622E+02 -.178E+02 -.465E+02 -.692E+02 0.174E+02 0.502E+02 0.693E+01 0.442E+00 -.369E+01 -.264E-03 0.117E-03 0.127E-03 0.622E+02 0.178E+02 -.465E+02 -.692E+02 -.174E+02 0.502E+02 0.693E+01 -.442E+00 -.369E+01 -.264E-03 -.117E-03 0.127E-03 -.622E+02 0.178E+02 0.465E+02 0.692E+02 -.174E+02 -.502E+02 -.693E+01 -.442E+00 0.369E+01 0.264E-03 -.117E-03 -.127E-03 -.208E+02 -.457E+02 -.241E+02 0.222E+02 0.492E+02 0.310E+02 -.145E+01 -.357E+01 -.682E+01 0.273E-03 0.871E-04 -.242E-03 0.208E+02 -.457E+02 0.241E+02 -.222E+02 0.492E+02 -.310E+02 0.145E+01 -.357E+01 0.682E+01 -.273E-03 0.871E-04 0.242E-03 0.208E+02 0.457E+02 0.241E+02 -.222E+02 -.492E+02 -.310E+02 0.145E+01 0.357E+01 0.682E+01 -.273E-03 -.871E-04 0.242E-03 -.208E+02 0.457E+02 -.241E+02 0.222E+02 -.492E+02 0.310E+02 -.145E+01 0.357E+01 -.682E+01 0.273E-03 -.871E-04 -.242E-03 -.475E+02 0.225E+02 0.646E+02 0.524E+02 -.218E+02 -.714E+02 -.490E+01 -.632E+00 0.675E+01 0.429E-03 -.299E-03 0.167E-03 0.475E+02 0.225E+02 -.646E+02 -.524E+02 -.218E+02 0.714E+02 0.490E+01 -.632E+00 -.675E+01 -.429E-03 -.299E-03 -.167E-03 0.475E+02 -.225E+02 -.646E+02 -.524E+02 0.218E+02 0.714E+02 0.490E+01 0.632E+00 -.675E+01 -.429E-03 0.299E-03 -.167E-03 -.475E+02 -.225E+02 0.646E+02 0.524E+02 0.218E+02 -.714E+02 -.490E+01 0.632E+00 0.675E+01 0.429E-03 0.299E-03 0.167E-03 -.378E+02 0.561E+02 -.235E+02 0.414E+02 -.608E+02 0.291E+02 -.358E+01 0.468E+01 -.565E+01 0.212E-04 -.692E-04 0.357E-03 0.378E+02 0.561E+02 0.235E+02 -.414E+02 -.608E+02 -.291E+02 0.358E+01 0.468E+01 0.565E+01 -.211E-04 -.691E-04 -.357E-03 0.378E+02 -.561E+02 0.235E+02 -.414E+02 0.608E+02 -.291E+02 0.358E+01 -.468E+01 0.565E+01 -.212E-04 0.692E-04 -.357E-03 -.378E+02 -.561E+02 -.235E+02 0.414E+02 0.608E+02 0.291E+02 -.358E+01 -.468E+01 -.565E+01 0.211E-04 0.691E-04 0.357E-03 -.243E+01 0.800E+02 -.332E+01 0.310E+01 -.877E+02 0.275E+01 -.697E+00 0.764E+01 0.555E+00 0.350E-03 -.134E-03 -.611E-04 0.243E+01 0.800E+02 0.332E+01 -.310E+01 -.877E+02 -.275E+01 0.697E+00 0.764E+01 -.555E+00 -.350E-03 -.134E-03 0.611E-04 0.243E+01 -.800E+02 0.332E+01 -.310E+01 0.877E+02 -.275E+01 0.697E+00 -.764E+01 -.555E+00 -.350E-03 0.134E-03 0.611E-04 -.243E+01 -.800E+02 -.332E+01 0.310E+01 0.877E+02 0.275E+01 -.697E+00 -.764E+01 0.555E+00 0.350E-03 0.134E-03 -.611E-04 0.448E+02 -.103E+02 0.213E+02 -.515E+02 0.121E+02 -.252E+02 0.668E+01 -.175E+01 0.382E+01 0.379E-03 0.605E-04 -.163E-03 -.448E+02 -.103E+02 -.213E+02 0.515E+02 0.121E+02 0.252E+02 -.668E+01 -.175E+01 -.382E+01 -.379E-03 0.605E-04 0.163E-03 -.448E+02 0.103E+02 -.213E+02 0.515E+02 -.121E+02 0.252E+02 -.668E+01 0.175E+01 -.382E+01 -.379E-03 -.605E-04 0.163E-03 0.448E+02 0.103E+02 0.213E+02 -.515E+02 -.121E+02 -.252E+02 0.668E+01 0.175E+01 0.382E+01 0.379E-03 -.605E-04 -.163E-03 -.592E+02 -.198E-05 0.158E+02 0.663E+02 -.109E-11 -.182E+02 -.704E+01 -.847E-21 0.243E+01 0.649E-03 0.850E-08 0.575E-04 0.592E+02 0.198E-05 -.158E+02 -.663E+02 0.135E-11 0.182E+02 0.704E+01 0.847E-21 -.243E+01 -.649E-03 -.850E-08 -.575E-04 0.134E+02 0.218E-07 -.792E+02 -.139E+02 -.655E-12 0.874E+02 0.444E+00 0.000E+00 -.811E+01 0.147E-03 0.151E-07 0.190E-03 -.134E+02 -.218E-07 0.792E+02 0.139E+02 0.181E-11 -.874E+02 -.444E+00 0.000E+00 0.811E+01 -.147E-03 -.151E-07 -.190E-03 ----------------------------------------------------------------------------------------------- 0.453E-10 0.141E-09 -.114E-09 -.924E-13 -.253E-12 0.284E-13 -.178E-14 -.300E-13 -.888E-14 -.262E-10 -.428E-10 0.284E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37714 0.00000 3.89434 0.001142 -0.000000 -0.002167 5.49690 0.00000 5.43169 -0.001142 -0.000000 0.002167 2.97179 0.00000 8.76298 0.000468 -0.000000 0.003094 15.90225 0.00000 0.56305 -0.000468 -0.000000 -0.003094 22.86337 4.95138 7.81447 0.003109 0.000248 0.006254 15.74781 4.95138 1.40559 -0.003109 0.000248 -0.006254 5.87924 3.04657 1.45858 -0.003109 -0.000248 -0.006254 12.99480 3.04657 7.86745 0.003109 -0.000248 0.006254 9.43702 0.00000 4.66301 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50273 3.99898 4.68951 0.000000 -0.000000 0.000000 14.37131 3.99898 4.63652 0.000000 -0.000000 0.000000 19.55415 4.00545 2.20724 0.005221 0.000509 -0.015012 19.05704 4.00545 7.01281 -0.005221 0.000509 0.015012 9.18846 3.99251 7.06580 -0.005221 -0.000509 0.015012 9.68558 3.99251 2.26023 0.005221 -0.000509 -0.015012 21.19222 5.28111 4.75915 0.040655 0.018994 -0.014845 17.41896 5.28111 4.46090 -0.040655 0.018994 0.014845 7.55039 2.71685 4.51389 -0.040655 -0.018994 0.014845 11.32365 2.71685 4.81214 0.040655 -0.018994 -0.014845 16.94396 2.72841 9.22482 -0.021043 -0.000702 0.002201 21.66722 2.72841 -0.00477 0.021043 -0.000702 -0.002201 11.79865 5.26954 0.04822 0.021043 0.000702 -0.002201 7.07539 5.26954 9.27781 -0.021043 0.000702 0.002201 3.86292 0.00000 2.54739 -0.002779 -0.000000 0.004216 15.01112 0.00000 6.77864 0.002779 -0.000000 -0.004216 2.23197 0.00000 5.71589 0.001786 -0.000000 0.007737 16.64207 0.00000 3.61014 -0.001786 -0.000000 -0.007737 23.23739 6.21442 1.15787 -0.004425 -0.000175 -0.002715 15.37380 6.21442 8.06218 0.004425 -0.000175 0.002715 5.50522 1.78354 8.11517 0.004425 0.000175 0.002715 13.36882 1.78354 1.21086 -0.004425 0.000175 -0.002715 20.33387 3.85278 8.57579 -0.010402 0.008685 -0.007052 18.27732 3.85278 0.64427 0.010402 0.008685 0.007052 8.40875 4.14518 0.69726 0.010402 -0.008685 0.007052 10.46529 4.14518 8.62877 -0.010402 -0.008685 -0.007052 20.78026 4.15543 3.88822 -0.001942 0.020142 0.038194 17.83092 4.15543 5.33184 0.001942 0.020142 -0.038194 7.96235 3.84252 5.38482 0.001942 -0.020142 -0.038194 10.91169 3.84252 3.94121 -0.001942 -0.020142 0.038194 20.61335 5.12206 6.10593 -0.010434 -0.007160 -0.029481 17.99784 5.12206 3.11412 0.010434 -0.007160 0.029481 8.12927 2.87589 3.16711 0.010434 0.007160 0.029481 10.74477 2.87589 6.15892 -0.010434 0.007160 -0.029481 20.75162 6.58086 4.14334 -0.008744 -0.025466 0.020268 17.85956 6.58086 5.07672 0.008744 -0.025466 -0.020268 7.99099 1.41710 5.12971 0.008744 0.025466 -0.020268 10.88305 1.41710 4.19632 -0.008744 0.025466 0.020268 20.28845 1.43749 8.84779 -0.007575 -0.004443 0.005383 18.32273 1.43749 0.37226 0.007575 -0.004443 -0.005383 8.45416 6.56046 0.42525 0.007575 0.004443 -0.005383 10.41988 6.56046 8.90078 -0.007575 0.004443 0.005383 21.13694 2.92192 1.37860 -0.006513 0.000345 0.002699 17.47425 2.92192 7.84146 0.006513 0.000345 -0.002699 7.60568 5.07603 7.89444 0.006513 -0.000345 -0.002699 11.26837 5.07603 1.43159 -0.006513 -0.000345 0.002699 22.67897 5.35203 4.86108 -0.020027 -0.002722 -0.003608 15.93222 5.35203 4.35897 0.020027 -0.002722 0.003608 6.06365 2.64593 4.41196 0.020027 0.002722 0.003608 12.81039 2.64593 4.91407 -0.020027 0.002722 -0.003608 3.40038 2.68211 0.11489 0.007961 -0.000043 0.008189 15.47366 2.68211 9.21114 -0.007961 -0.000043 -0.008189 25.34224 5.31585 9.15815 -0.007961 0.000043 -0.008189 13.26895 5.31585 0.06190 0.007961 0.000043 0.008189 0.70115 0.00000 1.95809 0.041660 -0.000000 0.030714 18.17289 0.00000 7.36794 -0.041660 -0.000000 -0.030714 9.97110 0.00000 6.61942 0.004739 -0.000000 -0.009925 8.90294 0.00000 2.70661 -0.004739 -0.000000 0.009925 3.60414 2.74868 6.07904 0.002487 -0.012317 0.007859 15.26990 2.74868 3.24699 -0.002487 -0.012317 -0.007859 25.13847 5.24927 3.19400 -0.002487 0.012317 -0.007859 13.47272 5.24927 6.02605 0.002487 0.012317 0.007859 20.25864 5.82072 1.51420 0.005125 -0.003606 0.017035 18.35255 5.82072 7.70586 -0.005125 -0.003606 -0.017035 8.48397 2.17723 7.75884 -0.005125 0.003606 -0.017035 10.39007 2.17723 1.56719 0.005125 0.003606 0.017035 19.74173 2.25368 6.12744 0.004582 0.003063 0.006587 18.86946 2.25368 3.09262 -0.004582 0.003063 -0.006587 9.00088 5.74428 3.14561 -0.004582 -0.003063 -0.006587 9.87316 5.74428 6.18042 0.004582 -0.003063 0.006587 3.59152 2.98272 3.17222 -0.012547 -0.003108 -0.010757 15.28252 2.98272 6.15381 0.012547 -0.003108 0.010757 25.15109 5.01523 6.10082 0.012547 0.003108 0.010757 13.46009 5.01523 3.11923 -0.012547 0.003108 -0.010757 12.23795 0.00000 7.89074 0.009732 -0.000000 -0.018391 6.63609 0.00000 1.43529 -0.009732 -0.000000 0.018391 1.66649 0.00000 2.15249 -0.042867 -0.000000 -0.008545 17.20755 0.00000 7.17354 0.042867 -0.000000 0.008545 0.25258 0.00000 2.82035 -0.003291 -0.000000 -0.014903 18.62146 0.00000 6.50568 0.003291 -0.000000 0.014903 10.88921 0.00000 7.01527 0.004364 -0.000000 0.003387 7.98483 0.00000 2.31076 -0.004364 -0.000000 -0.003387 9.38023 0.00000 7.39081 -0.003939 -0.000000 0.003805 9.49381 0.00000 1.93522 0.003939 -0.000000 -0.003805 4.22944 2.44465 6.80758 -0.001243 0.007220 -0.012516 14.64460 2.44465 2.51845 0.001243 0.007220 0.012516 24.51317 5.55331 2.46547 0.001243 -0.007220 0.012516 14.09801 5.55331 6.75459 -0.001243 -0.007220 -0.012516 3.08266 1.93973 5.83691 -0.001475 0.006071 0.002016 15.79138 1.93973 3.48912 0.001475 0.006071 -0.002016 25.65995 6.05822 3.43613 0.001475 -0.006071 -0.002016 12.95124 6.05822 5.78392 -0.001475 -0.006071 0.002016 21.14097 5.76821 1.07213 0.002715 0.000845 -0.005667 17.47022 5.76821 8.14792 -0.002715 0.000845 0.005667 7.60165 2.22974 8.20091 -0.002715 -0.000845 0.005667 11.27239 2.22974 1.12512 0.002715 -0.000845 -0.005667 20.46353 6.26762 2.37238 -0.006582 -0.000043 -0.006340 18.14766 6.26762 6.84767 0.006582 -0.000043 0.006340 8.27909 1.73033 6.90066 0.006582 0.000043 0.006340 10.59495 1.73033 2.42537 -0.006582 0.000043 -0.006340 20.33342 2.31990 5.35392 0.003879 0.010655 -0.013663 18.27777 2.31990 3.86614 -0.003879 0.010655 0.013663 8.40920 5.67805 3.91912 -0.003879 -0.010655 0.013663 10.46484 5.67805 5.40691 0.003879 -0.010655 -0.013663 20.19458 1.69136 6.79327 0.002728 0.004772 -0.017619 18.41661 1.69136 2.42678 -0.002728 0.004772 0.017619 8.54804 6.30659 2.47977 -0.002728 -0.004772 0.017619 10.32600 6.30659 6.84626 0.002728 -0.004772 -0.017619 3.67360 1.99915 3.09482 0.004504 0.002653 0.003306 15.20044 1.99915 6.23121 -0.004504 0.002653 -0.003306 25.06901 5.99880 6.17822 -0.004504 -0.002653 -0.003306 13.54218 5.99880 3.04184 0.004504 -0.002653 0.003306 22.48985 3.18945 2.58499 0.005265 0.002318 0.001606 16.12134 3.18945 6.63507 -0.005265 0.002318 -0.001606 6.25277 4.80851 6.68805 -0.005265 -0.002318 -0.001606 12.62127 4.80851 2.63798 0.005265 -0.002318 0.001606 13.18643 0.00000 7.59546 0.001496 -0.000000 -0.007477 5.68761 0.00000 1.73057 -0.001496 -0.000000 0.007477 12.21132 0.00000 8.87192 0.005068 -0.000000 0.009086 6.66272 0.00000 0.45411 -0.005068 -0.000000 -0.009086 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2204117719 eV energy without entropy= -689.2204117719 energy(sigma->0) = -689.22041177 d Force = 0.3027416E-03[-0.700E-04, 0.675E-03] d Energy = 0.3237339E-03-0.210E-04 d Force =-0.4567447E+00[-0.457E+00,-0.457E+00] d Ewald =-0.7893321E+00 0.333E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3877867E-03 (-0.7651500E-02) number of electron 559.9999945 magnetization augmentation part 35.1082557 magnetization free energy = -0.676514253728E+03 energy without entropy= -0.676514253728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1508691E-03 (-0.1887878E-03) number of electron 559.9999945 magnetization augmentation part 35.1104507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0004 1.0004 free energy = -0.676514404597E+03 energy without entropy= -0.676514404597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1684700E-04 (-0.5474460E-05) number of electron 559.9999945 magnetization augmentation part 35.1110969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5390 1.0702 2.0078 free energy = -0.676514387750E+03 energy without entropy= -0.676514387750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.2636953E-05 (-0.2810113E-05) number of electron 559.9999945 magnetization augmentation part 35.1110969 magnetization free energy = -0.676514385114E+03 energy without entropy= -0.676514385114E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2725 2 -35.2725 3 -34.8971 4 -34.8971 5 -34.8085 6 -34.8085 7 -34.8085 8 -34.8085 9 -38.9072 10 -38.9300 11 -38.8387 12 -38.8387 13 -38.8316 14 -38.8316 15 -38.8316 16 -38.8316 17 -95.0267 18 -95.0267 19 -95.0267 20 -95.0267 21 -94.6832 22 -94.6832 23 -94.6832 24 -94.6832 25 -93.7588 26 -93.7588 27 -93.2197 28 -93.2197 29 -93.0931 30 -93.0931 31 -93.0931 32 -93.0931 33 -74.2680 34 -74.2680 35 -74.2680 36 -74.2680 37 -74.5536 38 -74.5537 39 -74.5536 40 -74.5537 41 -74.5032 42 -74.5032 43 -74.5032 44 -74.5032 45 -74.7077 46 -74.7077 47 -74.7077 48 -74.7077 49 -74.3952 50 -74.3952 51 -74.3952 52 -74.3952 53 -74.3561 54 -74.3561 55 -74.3561 56 -74.3561 57 -74.6050 58 -74.6050 59 -74.6050 60 -74.6050 61 -74.0180 62 -74.0180 63 -74.0180 64 -74.0180 65 -75.0187 66 -75.0187 67 -74.6873 68 -74.6873 69 -74.9348 70 -74.9348 71 -74.9348 72 -74.9348 73 -74.6895 74 -74.6895 75 -74.6895 76 -74.6895 77 -75.2662 78 -75.2662 79 -75.2662 80 -75.2662 81 -74.9377 82 -74.9376 83 -74.9377 84 -74.9376 85 -74.9303 86 -74.9303 87 -38.5183 88 -38.5183 89 -38.9402 90 -38.9402 91 -37.8289 92 -37.8289 93 -38.7650 94 -38.7650 95 -38.0647 96 -38.0647 97 -38.0647 98 -38.0647 99 -38.4010 100 -38.4011 101 -38.4010 102 -38.4011 103 -38.0901 104 -38.0902 105 -38.0901 106 -38.0902 107 -38.3069 108 -38.3069 109 -38.3069 110 -38.3069 111 -38.9481 112 -38.9481 113 -38.9481 114 -38.9481 115 -38.7796 116 -38.7796 117 -38.7796 118 -38.7796 119 -38.4308 120 -38.4308 121 -38.4308 122 -38.4308 123 -38.2357 124 -38.2356 125 -38.2357 126 -38.2356 127 -38.4234 128 -38.4234 129 -38.5704 130 -38.5704 E-fermi : -0.0468 XC(G=0): -8.6675 alpha+bet : -7.9172 Fermi energy: -0.0467678525 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9965 2.00000 2 -27.9965 2.00000 3 -27.6404 2.00000 4 -27.6403 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5400 2.00000 8 -27.5399 2.00000 9 -23.4793 2.00000 10 -23.4697 2.00000 11 -23.4101 2.00000 12 -23.4069 2.00000 13 -23.1135 2.00000 14 -23.1080 2.00000 15 -23.0539 2.00000 16 -23.0491 2.00000 17 -20.0215 2.00000 18 -19.9912 2.00000 19 -19.9510 2.00000 20 -19.9153 2.00000 21 -19.7849 2.00000 22 -19.7633 2.00000 23 -19.7334 2.00000 24 -19.7310 2.00000 25 -19.6892 2.00000 26 -19.6630 2.00000 27 -19.6318 2.00000 28 -19.6294 2.00000 29 -19.5562 2.00000 30 -19.5467 2.00000 31 -19.5402 2.00000 32 -19.5353 2.00000 33 -19.5308 2.00000 34 -19.4971 2.00000 35 -19.4930 2.00000 36 -19.4829 2.00000 37 -19.3131 2.00000 38 -19.2826 2.00000 39 -19.2349 2.00000 40 -19.2348 2.00000 41 -19.2240 2.00000 42 -19.2159 2.00000 43 -19.1891 2.00000 44 -19.1890 2.00000 45 -19.1860 2.00000 46 -19.1772 2.00000 47 -19.1225 2.00000 48 -19.1112 2.00000 49 -19.0913 2.00000 50 -19.0578 2.00000 51 -18.9580 2.00000 52 -18.9209 2.00000 53 -18.9175 2.00000 54 -18.9111 2.00000 55 -18.8737 2.00000 56 -18.8571 2.00000 57 -18.8568 2.00000 58 -18.8536 2.00000 59 -18.8138 2.00000 60 -18.7945 2.00000 61 -18.7580 2.00000 62 -18.7351 2.00000 63 -13.4352 2.00000 64 -13.4338 2.00000 65 -12.8746 2.00000 66 -12.8689 2.00000 67 -12.8114 2.00000 68 -12.8083 2.00000 69 -12.7319 2.00000 70 -12.7295 2.00000 71 -11.5092 2.00000 72 -11.5091 2.00000 73 -11.5023 2.00000 74 -11.4999 2.00000 75 -11.4702 2.00000 76 -11.4702 2.00000 77 -11.1799 2.00000 78 -11.1748 2.00000 79 -11.1548 2.00000 80 -11.1493 2.00000 81 -11.1484 2.00000 82 -11.1441 2.00000 83 -11.1248 2.00000 84 -11.1212 2.00000 85 -11.0959 2.00000 86 -11.0923 2.00000 87 -11.0671 2.00000 88 -11.0630 2.00000 89 -11.0437 2.00000 90 -11.0393 2.00000 91 -11.0374 2.00000 92 -11.0371 2.00000 93 -11.0277 2.00000 94 -11.0256 2.00000 95 -9.4931 2.00000 96 -9.3160 2.00000 97 -9.2865 2.00000 98 -9.1108 2.00000 99 -9.0579 2.00000 100 -8.8167 2.00000 101 -8.8107 2.00000 102 -8.6631 2.00000 103 -8.0889 2.00000 104 -7.9364 2.00000 105 -7.8545 2.00000 106 -7.7092 2.00000 107 -7.6963 2.00000 108 -7.6766 2.00000 109 -7.6489 2.00000 110 -7.6151 2.00000 111 -7.5879 2.00000 112 -7.5175 2.00000 113 -7.4783 2.00000 114 -7.4516 2.00000 115 -7.4399 2.00000 116 -7.4285 2.00000 117 -7.3996 2.00000 118 -7.3370 2.00000 119 -7.3258 2.00000 120 -7.2968 2.00000 121 -7.2487 2.00000 122 -7.1835 2.00000 123 -7.1655 2.00000 124 -7.0664 2.00000 125 -7.0315 2.00000 126 -6.9694 2.00000 127 -6.9609 2.00000 128 -6.8555 2.00000 129 -6.7948 2.00000 130 -6.7426 2.00000 131 -6.6558 2.00000 132 -6.6539 2.00000 133 -6.6412 2.00000 134 -6.5969 2.00000 135 -6.5680 2.00000 136 -6.5280 2.00000 137 -6.3775 2.00000 138 -6.3748 2.00000 139 -6.3359 2.00000 140 -6.2425 2.00000 141 -6.2186 2.00000 142 -6.1964 2.00000 143 -6.0969 2.00000 144 -6.0867 2.00000 145 -5.9359 2.00000 146 -5.9357 2.00000 147 -5.7462 2.00000 148 -5.7038 2.00000 149 -5.3575 2.00000 150 -5.3185 2.00000 151 -5.1833 2.00000 152 -5.1610 2.00000 153 -4.9489 2.00000 154 -4.8653 2.00000 155 -4.8601 2.00000 156 -4.8536 2.00000 157 -4.7763 2.00000 158 -4.6918 2.00000 159 -4.6384 2.00000 160 -4.5938 2.00000 161 -4.5858 2.00000 162 -4.5364 2.00000 163 -4.4467 2.00000 164 -4.4336 2.00000 165 -4.3347 2.00000 166 -4.3033 2.00000 167 -4.1401 2.00000 168 -4.1264 2.00000 169 -3.8299 2.00000 170 -3.7516 2.00000 171 -3.7391 2.00000 172 -3.7120 2.00000 173 -3.6563 2.00000 174 -3.6146 2.00000 175 -3.5426 2.00000 176 -3.4999 2.00000 177 -3.4807 2.00000 178 -3.4542 2.00000 179 -3.4262 2.00000 180 -3.3659 2.00000 181 -3.2763 2.00000 182 -3.2708 2.00000 183 -3.2443 2.00000 184 -3.2314 2.00000 185 -3.2158 2.00000 186 -3.1924 2.00000 187 -3.1881 2.00000 188 -3.1505 2.00000 189 -3.1333 2.00000 190 -3.1032 2.00000 191 -3.0774 2.00000 192 -2.9990 2.00000 193 -2.9849 2.00000 194 -2.9795 2.00000 195 -2.9111 2.00000 196 -2.8665 2.00000 197 -2.8335 2.00000 198 -2.8277 2.00000 199 -2.8222 2.00000 200 -2.7571 2.00000 201 -2.7451 2.00000 202 -2.6932 2.00000 203 -2.5825 2.00000 204 -2.5681 2.00000 205 -2.5568 2.00000 206 -2.5255 2.00000 207 -2.5213 2.00000 208 -2.5018 2.00000 209 -2.4008 2.00000 210 -2.3801 2.00000 211 -2.3268 2.00000 212 -2.2983 2.00000 213 -2.2704 2.00000 214 -2.2459 2.00000 215 -2.2299 2.00000 216 -2.2263 2.00000 217 -2.1562 2.00000 218 -2.1282 2.00000 219 -2.0851 2.00000 220 -2.0150 2.00000 221 -1.9631 2.00000 222 -1.9537 2.00000 223 -1.9086 2.00000 224 -1.7745 2.00000 225 -1.7745 2.00000 226 -1.7515 2.00000 227 -1.7404 2.00000 228 -1.7033 2.00000 229 -1.5927 2.00000 230 -1.5811 2.00000 231 -1.5535 2.00000 232 -1.5424 2.00000 233 -1.5076 2.00000 234 -1.4953 2.00000 235 -1.4098 2.00000 236 -1.3879 2.00000 237 -1.3395 2.00000 238 -1.2828 2.00000 239 -1.2663 2.00000 240 -1.2361 2.00000 241 -1.2217 2.00000 242 -1.2014 2.00000 243 -1.1959 2.00000 244 -1.1951 2.00000 245 -1.1494 2.00000 246 -1.1022 2.00000 247 -1.0951 2.00000 248 -1.0698 2.00000 249 -1.0612 2.00000 250 -1.0547 2.00000 251 -1.0495 2.00000 252 -0.9810 2.00000 253 -0.9785 2.00000 254 -0.9572 2.00000 255 -0.9516 2.00000 256 -0.9222 2.00000 257 -0.9156 2.00000 258 -0.8865 2.00000 259 -0.8812 2.00000 260 -0.8705 2.00000 261 -0.8557 2.00000 262 -0.8554 2.00000 263 -0.8432 2.00000 264 -0.8254 2.00000 265 -0.8129 2.00000 266 -0.8123 2.00000 267 -0.7456 2.00000 268 -0.7334 2.00000 269 -0.7095 2.00000 270 -0.7095 2.00000 271 -0.6640 2.00000 272 -0.6503 2.00000 273 -0.6459 2.00000 274 -0.6455 2.00000 275 -0.5711 2.00000 276 -0.5546 2.00000 277 -0.5379 2.00000 278 -0.5351 2.00000 279 -0.3646 2.00000 280 -0.3491 2.00000 281 4.6544 0.00000 282 5.7865 0.00000 283 6.0033 0.00000 284 6.2847 0.00000 285 6.4025 0.00000 286 6.5947 0.00000 287 6.6340 0.00000 288 6.7240 0.00000 289 6.8792 0.00000 290 6.9325 0.00000 291 7.0816 0.00000 292 7.1391 0.00000 293 7.1459 0.00000 294 7.2182 0.00000 295 7.3172 0.00000 296 7.3226 0.00000 297 7.3726 0.00000 298 7.4151 0.00000 299 7.6127 0.00000 300 7.6626 0.00000 301 7.6715 0.00000 302 7.6976 0.00000 303 7.7768 0.00000 304 7.7794 0.00000 305 7.7849 0.00000 306 7.8126 0.00000 307 7.8273 0.00000 308 7.9077 0.00000 309 7.9359 0.00000 310 7.9933 0.00000 311 8.0120 0.00000 312 8.0192 0.00000 313 8.0308 0.00000 314 8.0844 0.00000 315 8.1367 0.00000 316 8.1460 0.00000 317 8.1496 0.00000 318 8.1751 0.00000 319 8.2088 0.00000 320 8.2675 0.00000 321 8.2690 0.00000 322 8.2817 0.00000 323 8.3347 0.00000 324 8.4272 0.00000 325 8.4298 0.00000 326 8.4355 0.00000 327 8.4697 0.00000 328 8.4961 0.00000 329 8.5261 0.00000 330 8.6112 0.00000 331 8.6648 0.00000 332 8.6820 0.00000 333 8.6845 0.00000 334 8.6890 0.00000 335 8.7452 0.00000 336 8.7669 0.00000 337 8.7971 0.00000 338 8.7984 0.00000 339 8.9252 0.00000 340 8.9314 0.00000 341 8.9347 0.00000 342 8.9571 0.00000 343 8.9864 0.00000 344 9.0080 0.00000 345 9.0418 0.00000 346 9.0475 0.00000 347 9.1207 0.00000 348 9.1635 0.00000 349 9.1790 0.00000 350 9.2044 0.00000 351 9.2217 0.00000 352 9.2617 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9965 2.00000 2 -27.9965 2.00000 3 -27.6403 2.00000 4 -27.6403 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5400 2.00000 8 -27.5400 2.00000 9 -23.4785 2.00000 10 -23.4705 2.00000 11 -23.4109 2.00000 12 -23.4060 2.00000 13 -23.1140 2.00000 14 -23.1075 2.00000 15 -23.0534 2.00000 16 -23.0497 2.00000 17 -20.0213 2.00000 18 -19.9915 2.00000 19 -19.9506 2.00000 20 -19.9161 2.00000 21 -19.7827 2.00000 22 -19.7626 2.00000 23 -19.7344 2.00000 24 -19.7324 2.00000 25 -19.6893 2.00000 26 -19.6614 2.00000 27 -19.6322 2.00000 28 -19.6317 2.00000 29 -19.5552 2.00000 30 -19.5488 2.00000 31 -19.5439 2.00000 32 -19.5331 2.00000 33 -19.5271 2.00000 34 -19.4995 2.00000 35 -19.4874 2.00000 36 -19.4860 2.00000 37 -19.3103 2.00000 38 -19.2850 2.00000 39 -19.2394 2.00000 40 -19.2304 2.00000 41 -19.2253 2.00000 42 -19.2175 2.00000 43 -19.1933 2.00000 44 -19.1883 2.00000 45 -19.1823 2.00000 46 -19.1762 2.00000 47 -19.1169 2.00000 48 -19.1166 2.00000 49 -19.0845 2.00000 50 -19.0634 2.00000 51 -18.9576 2.00000 52 -18.9209 2.00000 53 -18.9182 2.00000 54 -18.9113 2.00000 55 -18.8742 2.00000 56 -18.8564 2.00000 57 -18.8559 2.00000 58 -18.8538 2.00000 59 -18.8138 2.00000 60 -18.7945 2.00000 61 -18.7581 2.00000 62 -18.7352 2.00000 63 -13.4345 2.00000 64 -13.4344 2.00000 65 -12.8722 2.00000 66 -12.8715 2.00000 67 -12.8101 2.00000 68 -12.8096 2.00000 69 -12.7308 2.00000 70 -12.7303 2.00000 71 -11.5095 2.00000 72 -11.5091 2.00000 73 -11.5015 2.00000 74 -11.5006 2.00000 75 -11.4703 2.00000 76 -11.4701 2.00000 77 -11.1777 2.00000 78 -11.1775 2.00000 79 -11.1548 2.00000 80 -11.1546 2.00000 81 -11.1428 2.00000 82 -11.1427 2.00000 83 -11.1243 2.00000 84 -11.1240 2.00000 85 -11.0937 2.00000 86 -11.0937 2.00000 87 -11.0650 2.00000 88 -11.0649 2.00000 89 -11.0420 2.00000 90 -11.0416 2.00000 91 -11.0375 2.00000 92 -11.0373 2.00000 93 -11.0265 2.00000 94 -11.0265 2.00000 95 -9.4843 2.00000 96 -9.3367 2.00000 97 -9.2737 2.00000 98 -9.1397 2.00000 99 -9.0045 2.00000 100 -8.8681 2.00000 101 -8.7838 2.00000 102 -8.6658 2.00000 103 -8.0755 2.00000 104 -7.9611 2.00000 105 -7.8565 2.00000 106 -7.6964 2.00000 107 -7.6958 2.00000 108 -7.6747 2.00000 109 -7.6402 2.00000 110 -7.6332 2.00000 111 -7.5573 2.00000 112 -7.5466 2.00000 113 -7.4788 2.00000 114 -7.4360 2.00000 115 -7.4241 2.00000 116 -7.4229 2.00000 117 -7.3791 2.00000 118 -7.3717 2.00000 119 -7.3148 2.00000 120 -7.3047 2.00000 121 -7.2378 2.00000 122 -7.1818 2.00000 123 -7.1554 2.00000 124 -7.0893 2.00000 125 -7.0204 2.00000 126 -6.9940 2.00000 127 -6.9702 2.00000 128 -6.9290 2.00000 129 -6.7471 2.00000 130 -6.7161 2.00000 131 -6.6818 2.00000 132 -6.6515 2.00000 133 -6.6149 2.00000 134 -6.5738 2.00000 135 -6.5628 2.00000 136 -6.5264 2.00000 137 -6.4244 2.00000 138 -6.3468 2.00000 139 -6.3453 2.00000 140 -6.2370 2.00000 141 -6.2287 2.00000 142 -6.1970 2.00000 143 -6.0916 2.00000 144 -6.0892 2.00000 145 -5.9439 2.00000 146 -5.9260 2.00000 147 -5.7369 2.00000 148 -5.7132 2.00000 149 -5.3463 2.00000 150 -5.3257 2.00000 151 -5.2060 2.00000 152 -5.1571 2.00000 153 -4.9170 2.00000 154 -4.9021 2.00000 155 -4.8496 2.00000 156 -4.7996 2.00000 157 -4.7697 2.00000 158 -4.7350 2.00000 159 -4.6133 2.00000 160 -4.5946 2.00000 161 -4.5798 2.00000 162 -4.5605 2.00000 163 -4.4436 2.00000 164 -4.4334 2.00000 165 -4.3298 2.00000 166 -4.3267 2.00000 167 -4.1486 2.00000 168 -4.1214 2.00000 169 -3.8403 2.00000 170 -3.7665 2.00000 171 -3.7189 2.00000 172 -3.7082 2.00000 173 -3.6476 2.00000 174 -3.6199 2.00000 175 -3.5624 2.00000 176 -3.5215 2.00000 177 -3.4674 2.00000 178 -3.4592 2.00000 179 -3.4177 2.00000 180 -3.3847 2.00000 181 -3.2746 2.00000 182 -3.2495 2.00000 183 -3.2359 2.00000 184 -3.2250 2.00000 185 -3.1988 2.00000 186 -3.1815 2.00000 187 -3.1743 2.00000 188 -3.1720 2.00000 189 -3.1389 2.00000 190 -3.1025 2.00000 191 -3.0792 2.00000 192 -2.9956 2.00000 193 -2.9883 2.00000 194 -2.9597 2.00000 195 -2.9278 2.00000 196 -2.8889 2.00000 197 -2.8739 2.00000 198 -2.8248 2.00000 199 -2.7963 2.00000 200 -2.7380 2.00000 201 -2.7178 2.00000 202 -2.7052 2.00000 203 -2.5732 2.00000 204 -2.5613 2.00000 205 -2.5474 2.00000 206 -2.5328 2.00000 207 -2.5233 2.00000 208 -2.5073 2.00000 209 -2.4122 2.00000 210 -2.3755 2.00000 211 -2.3128 2.00000 212 -2.3104 2.00000 213 -2.2642 2.00000 214 -2.2526 2.00000 215 -2.2173 2.00000 216 -2.2110 2.00000 217 -2.1648 2.00000 218 -2.1343 2.00000 219 -2.1196 2.00000 220 -2.0007 2.00000 221 -1.9726 2.00000 222 -1.9479 2.00000 223 -1.8984 2.00000 224 -1.7845 2.00000 225 -1.7811 2.00000 226 -1.7491 2.00000 227 -1.7300 2.00000 228 -1.7195 2.00000 229 -1.5884 2.00000 230 -1.5858 2.00000 231 -1.5397 2.00000 232 -1.5354 2.00000 233 -1.5180 2.00000 234 -1.4647 2.00000 235 -1.4107 2.00000 236 -1.4015 2.00000 237 -1.3390 2.00000 238 -1.2836 2.00000 239 -1.2792 2.00000 240 -1.2280 2.00000 241 -1.2273 2.00000 242 -1.2028 2.00000 243 -1.1928 2.00000 244 -1.1773 2.00000 245 -1.1418 2.00000 246 -1.1225 2.00000 247 -1.1038 2.00000 248 -1.0905 2.00000 249 -1.0585 2.00000 250 -1.0308 2.00000 251 -1.0249 2.00000 252 -1.0181 2.00000 253 -0.9899 2.00000 254 -0.9642 2.00000 255 -0.9370 2.00000 256 -0.9268 2.00000 257 -0.9257 2.00000 258 -0.8996 2.00000 259 -0.8944 2.00000 260 -0.8680 2.00000 261 -0.8635 2.00000 262 -0.8249 2.00000 263 -0.8244 2.00000 264 -0.8035 2.00000 265 -0.7950 2.00000 266 -0.7807 2.00000 267 -0.7726 2.00000 268 -0.7400 2.00000 269 -0.7213 2.00000 270 -0.7211 2.00000 271 -0.6816 2.00000 272 -0.6549 2.00000 273 -0.6533 2.00000 274 -0.6373 2.00000 275 -0.5754 2.00000 276 -0.5634 2.00000 277 -0.5592 2.00000 278 -0.4799 2.00000 279 -0.3734 2.00000 280 -0.3613 2.00000 281 5.0023 0.00000 282 5.1816 0.00000 283 6.1055 0.00000 284 6.1871 0.00000 285 6.4195 0.00000 286 6.6063 0.00000 287 6.6459 0.00000 288 6.7878 0.00000 289 6.9323 0.00000 290 7.0432 0.00000 291 7.1106 0.00000 292 7.2024 0.00000 293 7.2805 0.00000 294 7.2933 0.00000 295 7.3168 0.00000 296 7.3673 0.00000 297 7.3903 0.00000 298 7.4951 0.00000 299 7.5604 0.00000 300 7.5637 0.00000 301 7.6296 0.00000 302 7.6343 0.00000 303 7.7167 0.00000 304 7.7712 0.00000 305 7.7733 0.00000 306 7.8041 0.00000 307 7.8816 0.00000 308 7.9116 0.00000 309 7.9121 0.00000 310 7.9547 0.00000 311 7.9644 0.00000 312 8.0040 0.00000 313 8.0342 0.00000 314 8.0467 0.00000 315 8.0857 0.00000 316 8.0942 0.00000 317 8.1417 0.00000 318 8.1973 0.00000 319 8.2146 0.00000 320 8.2526 0.00000 321 8.3044 0.00000 322 8.3152 0.00000 323 8.3558 0.00000 324 8.3950 0.00000 325 8.4415 0.00000 326 8.4564 0.00000 327 8.4832 0.00000 328 8.4897 0.00000 329 8.5270 0.00000 330 8.5413 0.00000 331 8.5807 0.00000 332 8.6387 0.00000 333 8.6521 0.00000 334 8.7162 0.00000 335 8.7323 0.00000 336 8.8016 0.00000 337 8.8051 0.00000 338 8.8467 0.00000 339 8.8670 0.00000 340 8.9408 0.00000 341 8.9490 0.00000 342 8.9825 0.00000 343 8.9831 0.00000 344 9.0139 0.00000 345 9.0285 0.00000 346 9.0378 0.00000 347 9.1367 0.00000 348 9.1787 0.00000 349 9.1957 0.00000 350 9.2090 0.00000 351 9.2185 0.00000 352 9.2634 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9965 2.00000 2 -27.9965 2.00000 3 -27.6404 2.00000 4 -27.6403 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5400 2.00000 8 -27.5399 2.00000 9 -23.4777 2.00000 10 -23.4713 2.00000 11 -23.4118 2.00000 12 -23.4052 2.00000 13 -23.1146 2.00000 14 -23.1069 2.00000 15 -23.0529 2.00000 16 -23.0503 2.00000 17 -20.0219 2.00000 18 -19.9908 2.00000 19 -19.9508 2.00000 20 -19.9158 2.00000 21 -19.7806 2.00000 22 -19.7628 2.00000 23 -19.7359 2.00000 24 -19.7332 2.00000 25 -19.6898 2.00000 26 -19.6599 2.00000 27 -19.6341 2.00000 28 -19.6323 2.00000 29 -19.5535 2.00000 30 -19.5500 2.00000 31 -19.5480 2.00000 32 -19.5311 2.00000 33 -19.5233 2.00000 34 -19.5023 2.00000 35 -19.4876 2.00000 36 -19.4846 2.00000 37 -19.3064 2.00000 38 -19.2873 2.00000 39 -19.2451 2.00000 40 -19.2287 2.00000 41 -19.2243 2.00000 42 -19.2187 2.00000 43 -19.1960 2.00000 44 -19.1866 2.00000 45 -19.1794 2.00000 46 -19.1774 2.00000 47 -19.1214 2.00000 48 -19.1081 2.00000 49 -19.0801 2.00000 50 -19.0702 2.00000 51 -18.9579 2.00000 52 -18.9201 2.00000 53 -18.9185 2.00000 54 -18.9122 2.00000 55 -18.8748 2.00000 56 -18.8553 2.00000 57 -18.8553 2.00000 58 -18.8545 2.00000 59 -18.8138 2.00000 60 -18.7945 2.00000 61 -18.7583 2.00000 62 -18.7352 2.00000 63 -13.4352 2.00000 64 -13.4337 2.00000 65 -12.8743 2.00000 66 -12.8694 2.00000 67 -12.8107 2.00000 68 -12.8086 2.00000 69 -12.7322 2.00000 70 -12.7289 2.00000 71 -11.5099 2.00000 72 -11.5089 2.00000 73 -11.5014 2.00000 74 -11.5008 2.00000 75 -11.4703 2.00000 76 -11.4701 2.00000 77 -11.1796 2.00000 78 -11.1750 2.00000 79 -11.1544 2.00000 80 -11.1502 2.00000 81 -11.1490 2.00000 82 -11.1435 2.00000 83 -11.1256 2.00000 84 -11.1206 2.00000 85 -11.0955 2.00000 86 -11.0933 2.00000 87 -11.0673 2.00000 88 -11.0626 2.00000 89 -11.0442 2.00000 90 -11.0387 2.00000 91 -11.0382 2.00000 92 -11.0367 2.00000 93 -11.0277 2.00000 94 -11.0257 2.00000 95 -9.4925 2.00000 96 -9.3105 2.00000 97 -9.2777 2.00000 98 -9.1262 2.00000 99 -9.0302 2.00000 100 -8.8550 2.00000 101 -8.8458 2.00000 102 -8.6118 2.00000 103 -8.0806 2.00000 104 -7.9499 2.00000 105 -7.8618 2.00000 106 -7.7271 2.00000 107 -7.6918 2.00000 108 -7.6723 2.00000 109 -7.6409 2.00000 110 -7.6157 2.00000 111 -7.6093 2.00000 112 -7.4871 2.00000 113 -7.4542 2.00000 114 -7.4491 2.00000 115 -7.4319 2.00000 116 -7.4217 2.00000 117 -7.3876 2.00000 118 -7.3481 2.00000 119 -7.3118 2.00000 120 -7.2932 2.00000 121 -7.2364 2.00000 122 -7.2123 2.00000 123 -7.1957 2.00000 124 -7.0899 2.00000 125 -7.0246 2.00000 126 -6.9711 2.00000 127 -6.9546 2.00000 128 -6.8876 2.00000 129 -6.8246 2.00000 130 -6.7496 2.00000 131 -6.6435 2.00000 132 -6.6340 2.00000 133 -6.6141 2.00000 134 -6.5670 2.00000 135 -6.5410 2.00000 136 -6.5409 2.00000 137 -6.4217 2.00000 138 -6.3690 2.00000 139 -6.3432 2.00000 140 -6.2335 2.00000 141 -6.2263 2.00000 142 -6.1904 2.00000 143 -6.1007 2.00000 144 -6.0833 2.00000 145 -5.9541 2.00000 146 -5.9138 2.00000 147 -5.7278 2.00000 148 -5.7226 2.00000 149 -5.3750 2.00000 150 -5.2775 2.00000 151 -5.2292 2.00000 152 -5.1536 2.00000 153 -4.9453 2.00000 154 -4.8988 2.00000 155 -4.8118 2.00000 156 -4.7947 2.00000 157 -4.7879 2.00000 158 -4.6886 2.00000 159 -4.6644 2.00000 160 -4.5809 2.00000 161 -4.5665 2.00000 162 -4.5581 2.00000 163 -4.5123 2.00000 164 -4.3757 2.00000 165 -4.3437 2.00000 166 -4.3328 2.00000 167 -4.1537 2.00000 168 -4.1162 2.00000 169 -3.8552 2.00000 170 -3.7425 2.00000 171 -3.7393 2.00000 172 -3.7015 2.00000 173 -3.6496 2.00000 174 -3.6395 2.00000 175 -3.5240 2.00000 176 -3.5118 2.00000 177 -3.4973 2.00000 178 -3.4319 2.00000 179 -3.4117 2.00000 180 -3.4065 2.00000 181 -3.2944 2.00000 182 -3.2715 2.00000 183 -3.2379 2.00000 184 -3.2198 2.00000 185 -3.1999 2.00000 186 -3.1762 2.00000 187 -3.1742 2.00000 188 -3.1600 2.00000 189 -3.1091 2.00000 190 -3.1010 2.00000 191 -3.0871 2.00000 192 -3.0208 2.00000 193 -3.0049 2.00000 194 -2.9456 2.00000 195 -2.9125 2.00000 196 -2.8824 2.00000 197 -2.8574 2.00000 198 -2.8123 2.00000 199 -2.7916 2.00000 200 -2.7383 2.00000 201 -2.7305 2.00000 202 -2.6855 2.00000 203 -2.5832 2.00000 204 -2.5703 2.00000 205 -2.5541 2.00000 206 -2.5409 2.00000 207 -2.5217 2.00000 208 -2.4900 2.00000 209 -2.4243 2.00000 210 -2.3738 2.00000 211 -2.3309 2.00000 212 -2.2758 2.00000 213 -2.2722 2.00000 214 -2.2653 2.00000 215 -2.2060 2.00000 216 -2.2034 2.00000 217 -2.1992 2.00000 218 -2.1112 2.00000 219 -2.0765 2.00000 220 -2.0283 2.00000 221 -1.9582 2.00000 222 -1.9577 2.00000 223 -1.9113 2.00000 224 -1.7959 2.00000 225 -1.7719 2.00000 226 -1.7691 2.00000 227 -1.7486 2.00000 228 -1.7054 2.00000 229 -1.5941 2.00000 230 -1.5705 2.00000 231 -1.5440 2.00000 232 -1.5237 2.00000 233 -1.5234 2.00000 234 -1.4589 2.00000 235 -1.4082 2.00000 236 -1.3962 2.00000 237 -1.3516 2.00000 238 -1.2802 2.00000 239 -1.2704 2.00000 240 -1.2621 2.00000 241 -1.2372 2.00000 242 -1.2055 2.00000 243 -1.1850 2.00000 244 -1.1814 2.00000 245 -1.1405 2.00000 246 -1.1243 2.00000 247 -1.0843 2.00000 248 -1.0748 2.00000 249 -1.0710 2.00000 250 -1.0512 2.00000 251 -1.0208 2.00000 252 -1.0039 2.00000 253 -0.9649 2.00000 254 -0.9641 2.00000 255 -0.9522 2.00000 256 -0.9168 2.00000 257 -0.9131 2.00000 258 -0.8968 2.00000 259 -0.8936 2.00000 260 -0.8890 2.00000 261 -0.8763 2.00000 262 -0.8404 2.00000 263 -0.8394 2.00000 264 -0.8088 2.00000 265 -0.7921 2.00000 266 -0.7729 2.00000 267 -0.7721 2.00000 268 -0.7171 2.00000 269 -0.7140 2.00000 270 -0.6997 2.00000 271 -0.6853 2.00000 272 -0.6762 2.00000 273 -0.6533 2.00000 274 -0.6378 2.00000 275 -0.5857 2.00000 276 -0.5624 2.00000 277 -0.5592 2.00000 278 -0.4884 2.00000 279 -0.3696 2.00000 280 -0.3523 2.00000 281 5.1829 0.00000 282 5.3992 0.00000 283 5.4505 0.00000 284 5.9801 0.00000 285 6.5466 0.00000 286 6.6626 0.00000 287 6.8770 0.00000 288 6.9485 0.00000 289 6.9518 0.00000 290 7.1084 0.00000 291 7.1215 0.00000 292 7.1414 0.00000 293 7.2724 0.00000 294 7.3526 0.00000 295 7.3700 0.00000 296 7.3826 0.00000 297 7.4066 0.00000 298 7.4538 0.00000 299 7.4546 0.00000 300 7.5426 0.00000 301 7.5740 0.00000 302 7.7321 0.00000 303 7.7451 0.00000 304 7.7608 0.00000 305 7.7834 0.00000 306 7.8383 0.00000 307 7.8394 0.00000 308 7.9098 0.00000 309 7.9209 0.00000 310 7.9450 0.00000 311 7.9730 0.00000 312 7.9821 0.00000 313 8.0333 0.00000 314 8.0554 0.00000 315 8.0723 0.00000 316 8.0853 0.00000 317 8.1421 0.00000 318 8.1422 0.00000 319 8.1838 0.00000 320 8.2443 0.00000 321 8.2449 0.00000 322 8.2594 0.00000 323 8.4021 0.00000 324 8.4176 0.00000 325 8.4326 0.00000 326 8.4525 0.00000 327 8.4842 0.00000 328 8.4994 0.00000 329 8.5768 0.00000 330 8.5813 0.00000 331 8.6280 0.00000 332 8.6813 0.00000 333 8.6942 0.00000 334 8.7435 0.00000 335 8.7520 0.00000 336 8.7835 0.00000 337 8.7935 0.00000 338 8.8070 0.00000 339 8.8212 0.00000 340 8.8429 0.00000 341 8.9010 0.00000 342 8.9027 0.00000 343 8.9253 0.00000 344 9.0387 0.00000 345 9.0539 0.00000 346 9.0547 0.00000 347 9.0567 0.00000 348 9.0980 0.00000 349 9.1348 0.00000 350 9.2156 0.00000 351 9.2377 0.00000 352 9.2383 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9965 2.00000 2 -27.9965 2.00000 3 -27.6404 2.00000 4 -27.6403 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5400 2.00000 8 -27.5399 2.00000 9 -23.4790 2.00000 10 -23.4694 2.00000 11 -23.4099 2.00000 12 -23.4067 2.00000 13 -23.1138 2.00000 14 -23.1083 2.00000 15 -23.0540 2.00000 16 -23.0492 2.00000 17 -20.0291 2.00000 18 -20.0002 2.00000 19 -19.9441 2.00000 20 -19.9062 2.00000 21 -19.7790 2.00000 22 -19.7706 2.00000 23 -19.7307 2.00000 24 -19.7288 2.00000 25 -19.6831 2.00000 26 -19.6675 2.00000 27 -19.6319 2.00000 28 -19.6287 2.00000 29 -19.5588 2.00000 30 -19.5504 2.00000 31 -19.5460 2.00000 32 -19.5454 2.00000 33 -19.5264 2.00000 34 -19.4919 2.00000 35 -19.4849 2.00000 36 -19.4784 2.00000 37 -19.3093 2.00000 38 -19.2814 2.00000 39 -19.2348 2.00000 40 -19.2347 2.00000 41 -19.2236 2.00000 42 -19.2158 2.00000 43 -19.1917 2.00000 44 -19.1916 2.00000 45 -19.1850 2.00000 46 -19.1648 2.00000 47 -19.1176 2.00000 48 -19.1123 2.00000 49 -19.0994 2.00000 50 -19.0627 2.00000 51 -18.9570 2.00000 52 -18.9233 2.00000 53 -18.9187 2.00000 54 -18.9137 2.00000 55 -18.8738 2.00000 56 -18.8574 2.00000 57 -18.8569 2.00000 58 -18.8569 2.00000 59 -18.8132 2.00000 60 -18.7936 2.00000 61 -18.7579 2.00000 62 -18.7351 2.00000 63 -13.4376 2.00000 64 -13.4371 2.00000 65 -12.8765 2.00000 66 -12.8713 2.00000 67 -12.8015 2.00000 68 -12.8004 2.00000 69 -12.7325 2.00000 70 -12.7282 2.00000 71 -11.5103 2.00000 72 -11.5096 2.00000 73 -11.5023 2.00000 74 -11.5004 2.00000 75 -11.4735 2.00000 76 -11.4729 2.00000 77 -11.1803 2.00000 78 -11.1754 2.00000 79 -11.1553 2.00000 80 -11.1495 2.00000 81 -11.1481 2.00000 82 -11.1440 2.00000 83 -11.1264 2.00000 84 -11.1219 2.00000 85 -11.0957 2.00000 86 -11.0921 2.00000 87 -11.0673 2.00000 88 -11.0627 2.00000 89 -11.0428 2.00000 90 -11.0395 2.00000 91 -11.0389 2.00000 92 -11.0372 2.00000 93 -11.0279 2.00000 94 -11.0253 2.00000 95 -9.4551 2.00000 96 -9.2637 2.00000 97 -9.2454 2.00000 98 -9.0869 2.00000 99 -9.0619 2.00000 100 -8.8840 2.00000 101 -8.8803 2.00000 102 -8.7215 2.00000 103 -8.0523 2.00000 104 -7.9823 2.00000 105 -7.9141 2.00000 106 -7.7062 2.00000 107 -7.7000 2.00000 108 -7.6799 2.00000 109 -7.6463 2.00000 110 -7.6111 2.00000 111 -7.5918 2.00000 112 -7.5059 2.00000 113 -7.4902 2.00000 114 -7.4486 2.00000 115 -7.4354 2.00000 116 -7.4141 2.00000 117 -7.3912 2.00000 118 -7.3346 2.00000 119 -7.3042 2.00000 120 -7.2814 2.00000 121 -7.2803 2.00000 122 -7.1907 2.00000 123 -7.1391 2.00000 124 -7.0871 2.00000 125 -7.0352 2.00000 126 -6.9312 2.00000 127 -6.9136 2.00000 128 -6.9046 2.00000 129 -6.7489 2.00000 130 -6.7301 2.00000 131 -6.6801 2.00000 132 -6.6527 2.00000 133 -6.5940 2.00000 134 -6.5890 2.00000 135 -6.5599 2.00000 136 -6.5154 2.00000 137 -6.4033 2.00000 138 -6.3427 2.00000 139 -6.2829 2.00000 140 -6.2782 2.00000 141 -6.2693 2.00000 142 -6.1614 2.00000 143 -6.1327 2.00000 144 -6.1311 2.00000 145 -5.9444 2.00000 146 -5.9253 2.00000 147 -5.7428 2.00000 148 -5.7004 2.00000 149 -5.3642 2.00000 150 -5.2898 2.00000 151 -5.1625 2.00000 152 -5.1392 2.00000 153 -4.9832 2.00000 154 -4.8841 2.00000 155 -4.8390 2.00000 156 -4.8196 2.00000 157 -4.7983 2.00000 158 -4.6737 2.00000 159 -4.6586 2.00000 160 -4.6156 2.00000 161 -4.5878 2.00000 162 -4.5684 2.00000 163 -4.4714 2.00000 164 -4.3703 2.00000 165 -4.3121 2.00000 166 -4.2734 2.00000 167 -4.2294 2.00000 168 -4.2020 2.00000 169 -3.8184 2.00000 170 -3.8107 2.00000 171 -3.7774 2.00000 172 -3.6674 2.00000 173 -3.6109 2.00000 174 -3.5808 2.00000 175 -3.5132 2.00000 176 -3.4688 2.00000 177 -3.4049 2.00000 178 -3.3661 2.00000 179 -3.3598 2.00000 180 -3.3095 2.00000 181 -3.2971 2.00000 182 -3.2726 2.00000 183 -3.2119 2.00000 184 -3.2014 2.00000 185 -3.1996 2.00000 186 -3.1926 2.00000 187 -3.1540 2.00000 188 -3.1516 2.00000 189 -3.1312 2.00000 190 -3.1225 2.00000 191 -3.0756 2.00000 192 -3.0492 2.00000 193 -3.0469 2.00000 194 -2.9777 2.00000 195 -2.9449 2.00000 196 -2.9224 2.00000 197 -2.8928 2.00000 198 -2.8712 2.00000 199 -2.8106 2.00000 200 -2.7725 2.00000 201 -2.7473 2.00000 202 -2.6691 2.00000 203 -2.6266 2.00000 204 -2.6097 2.00000 205 -2.6071 2.00000 206 -2.5986 2.00000 207 -2.5326 2.00000 208 -2.5189 2.00000 209 -2.3965 2.00000 210 -2.3833 2.00000 211 -2.3298 2.00000 212 -2.3191 2.00000 213 -2.2437 2.00000 214 -2.2414 2.00000 215 -2.2042 2.00000 216 -2.1881 2.00000 217 -2.1486 2.00000 218 -2.0350 2.00000 219 -2.0155 2.00000 220 -2.0084 2.00000 221 -1.9614 2.00000 222 -1.9484 2.00000 223 -1.8676 2.00000 224 -1.7852 2.00000 225 -1.7590 2.00000 226 -1.7544 2.00000 227 -1.7485 2.00000 228 -1.7421 2.00000 229 -1.5641 2.00000 230 -1.5600 2.00000 231 -1.5408 2.00000 232 -1.5395 2.00000 233 -1.5168 2.00000 234 -1.4835 2.00000 235 -1.4326 2.00000 236 -1.4094 2.00000 237 -1.3404 2.00000 238 -1.3094 2.00000 239 -1.2762 2.00000 240 -1.2362 2.00000 241 -1.2091 2.00000 242 -1.1978 2.00000 243 -1.1865 2.00000 244 -1.1862 2.00000 245 -1.1523 2.00000 246 -1.1193 2.00000 247 -1.0884 2.00000 248 -1.0700 2.00000 249 -1.0520 2.00000 250 -1.0411 2.00000 251 -1.0081 2.00000 252 -1.0035 2.00000 253 -0.9796 2.00000 254 -0.9475 2.00000 255 -0.9414 2.00000 256 -0.9321 2.00000 257 -0.9167 2.00000 258 -0.9147 2.00000 259 -0.9002 2.00000 260 -0.8984 2.00000 261 -0.8651 2.00000 262 -0.8650 2.00000 263 -0.8506 2.00000 264 -0.8301 2.00000 265 -0.8119 2.00000 266 -0.7936 2.00000 267 -0.7516 2.00000 268 -0.7514 2.00000 269 -0.7373 2.00000 270 -0.7247 2.00000 271 -0.7240 2.00000 272 -0.6599 2.00000 273 -0.6493 2.00000 274 -0.6451 2.00000 275 -0.5728 2.00000 276 -0.5623 2.00000 277 -0.5527 2.00000 278 -0.5291 2.00000 279 -0.3680 2.00000 280 -0.3414 2.00000 281 5.2198 0.00000 282 5.4695 0.00000 283 6.2258 0.00000 284 6.2289 0.00000 285 6.3532 0.00000 286 6.4405 0.00000 287 6.5649 0.00000 288 6.7774 0.00000 289 6.7987 0.00000 290 6.8819 0.00000 291 7.0300 0.00000 292 7.0688 0.00000 293 7.1258 0.00000 294 7.1435 0.00000 295 7.2701 0.00000 296 7.3241 0.00000 297 7.3323 0.00000 298 7.3569 0.00000 299 7.3732 0.00000 300 7.6044 0.00000 301 7.6167 0.00000 302 7.6344 0.00000 303 7.7333 0.00000 304 7.7680 0.00000 305 7.7811 0.00000 306 7.8323 0.00000 307 7.8735 0.00000 308 7.9324 0.00000 309 7.9574 0.00000 310 8.0358 0.00000 311 8.0402 0.00000 312 8.0536 0.00000 313 8.0807 0.00000 314 8.0811 0.00000 315 8.1192 0.00000 316 8.1759 0.00000 317 8.2243 0.00000 318 8.2464 0.00000 319 8.2472 0.00000 320 8.2877 0.00000 321 8.3238 0.00000 322 8.3888 0.00000 323 8.3971 0.00000 324 8.4125 0.00000 325 8.4967 0.00000 326 8.5213 0.00000 327 8.5363 0.00000 328 8.5501 0.00000 329 8.5522 0.00000 330 8.5808 0.00000 331 8.5930 0.00000 332 8.7497 0.00000 333 8.7603 0.00000 334 8.7607 0.00000 335 8.7921 0.00000 336 8.7946 0.00000 337 8.8302 0.00000 338 8.8812 0.00000 339 8.8827 0.00000 340 8.9084 0.00000 341 8.9149 0.00000 342 8.9332 0.00000 343 8.9823 0.00000 344 8.9944 0.00000 345 9.0642 0.00000 346 9.0886 0.00000 347 9.1006 0.00000 348 9.1272 0.00000 349 9.1328 0.00000 350 9.1354 0.00000 351 9.2374 0.00000 352 9.2802 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9965 2.00000 2 -27.9965 2.00000 3 -27.6403 2.00000 4 -27.6403 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5400 2.00000 8 -27.5400 2.00000 9 -23.4782 2.00000 10 -23.4703 2.00000 11 -23.4109 2.00000 12 -23.4059 2.00000 13 -23.1144 2.00000 14 -23.1078 2.00000 15 -23.0535 2.00000 16 -23.0498 2.00000 17 -20.0289 2.00000 18 -20.0006 2.00000 19 -19.9441 2.00000 20 -19.9067 2.00000 21 -19.7769 2.00000 22 -19.7697 2.00000 23 -19.7320 2.00000 24 -19.7311 2.00000 25 -19.6817 2.00000 26 -19.6681 2.00000 27 -19.6318 2.00000 28 -19.6304 2.00000 29 -19.5599 2.00000 30 -19.5517 2.00000 31 -19.5460 2.00000 32 -19.5435 2.00000 33 -19.5252 2.00000 34 -19.4918 2.00000 35 -19.4885 2.00000 36 -19.4754 2.00000 37 -19.3059 2.00000 38 -19.2846 2.00000 39 -19.2393 2.00000 40 -19.2299 2.00000 41 -19.2247 2.00000 42 -19.2172 2.00000 43 -19.1950 2.00000 44 -19.1891 2.00000 45 -19.1836 2.00000 46 -19.1668 2.00000 47 -19.1170 2.00000 48 -19.1121 2.00000 49 -19.0917 2.00000 50 -19.0683 2.00000 51 -18.9584 2.00000 52 -18.9235 2.00000 53 -18.9179 2.00000 54 -18.9140 2.00000 55 -18.8744 2.00000 56 -18.8581 2.00000 57 -18.8569 2.00000 58 -18.8553 2.00000 59 -18.8133 2.00000 60 -18.7938 2.00000 61 -18.7580 2.00000 62 -18.7352 2.00000 63 -13.4375 2.00000 64 -13.4372 2.00000 65 -12.8742 2.00000 66 -12.8738 2.00000 67 -12.8013 2.00000 68 -12.8006 2.00000 69 -12.7303 2.00000 70 -12.7301 2.00000 71 -11.5103 2.00000 72 -11.5099 2.00000 73 -11.5017 2.00000 74 -11.5009 2.00000 75 -11.4733 2.00000 76 -11.4730 2.00000 77 -11.1782 2.00000 78 -11.1781 2.00000 79 -11.1549 2.00000 80 -11.1545 2.00000 81 -11.1429 2.00000 82 -11.1427 2.00000 83 -11.1256 2.00000 84 -11.1253 2.00000 85 -11.0936 2.00000 86 -11.0936 2.00000 87 -11.0650 2.00000 88 -11.0649 2.00000 89 -11.0413 2.00000 90 -11.0411 2.00000 91 -11.0383 2.00000 92 -11.0382 2.00000 93 -11.0265 2.00000 94 -11.0264 2.00000 95 -9.4553 2.00000 96 -9.2630 2.00000 97 -9.2436 2.00000 98 -9.0820 2.00000 99 -9.0621 2.00000 100 -8.8945 2.00000 101 -8.8806 2.00000 102 -8.7175 2.00000 103 -8.0502 2.00000 104 -7.9852 2.00000 105 -7.9121 2.00000 106 -7.7120 2.00000 107 -7.7101 2.00000 108 -7.6624 2.00000 109 -7.6446 2.00000 110 -7.6086 2.00000 111 -7.5689 2.00000 112 -7.5633 2.00000 113 -7.5090 2.00000 114 -7.4348 2.00000 115 -7.4146 2.00000 116 -7.3884 2.00000 117 -7.3753 2.00000 118 -7.3588 2.00000 119 -7.2973 2.00000 120 -7.2796 2.00000 121 -7.2700 2.00000 122 -7.1951 2.00000 123 -7.1517 2.00000 124 -7.0842 2.00000 125 -7.0570 2.00000 126 -6.9227 2.00000 127 -6.9027 2.00000 128 -6.8940 2.00000 129 -6.7691 2.00000 130 -6.7337 2.00000 131 -6.6876 2.00000 132 -6.6790 2.00000 133 -6.5870 2.00000 134 -6.5597 2.00000 135 -6.5520 2.00000 136 -6.5421 2.00000 137 -6.3852 2.00000 138 -6.3069 2.00000 139 -6.3038 2.00000 140 -6.2888 2.00000 141 -6.2658 2.00000 142 -6.1537 2.00000 143 -6.1490 2.00000 144 -6.1308 2.00000 145 -5.9395 2.00000 146 -5.9286 2.00000 147 -5.7303 2.00000 148 -5.7140 2.00000 149 -5.3389 2.00000 150 -5.2999 2.00000 151 -5.1679 2.00000 152 -5.1604 2.00000 153 -4.9371 2.00000 154 -4.9368 2.00000 155 -4.8285 2.00000 156 -4.8007 2.00000 157 -4.7656 2.00000 158 -4.7366 2.00000 159 -4.6238 2.00000 160 -4.6032 2.00000 161 -4.6028 2.00000 162 -4.5755 2.00000 163 -4.4333 2.00000 164 -4.4231 2.00000 165 -4.3106 2.00000 166 -4.2804 2.00000 167 -4.2350 2.00000 168 -4.1962 2.00000 169 -3.8231 2.00000 170 -3.8151 2.00000 171 -3.7709 2.00000 172 -3.6551 2.00000 173 -3.6006 2.00000 174 -3.5977 2.00000 175 -3.5230 2.00000 176 -3.4545 2.00000 177 -3.3870 2.00000 178 -3.3580 2.00000 179 -3.3525 2.00000 180 -3.3388 2.00000 181 -3.3161 2.00000 182 -3.2561 2.00000 183 -3.2313 2.00000 184 -3.2173 2.00000 185 -3.1955 2.00000 186 -3.1804 2.00000 187 -3.1680 2.00000 188 -3.1348 2.00000 189 -3.1206 2.00000 190 -3.1077 2.00000 191 -3.0738 2.00000 192 -3.0617 2.00000 193 -3.0394 2.00000 194 -2.9636 2.00000 195 -2.9386 2.00000 196 -2.9187 2.00000 197 -2.8783 2.00000 198 -2.8657 2.00000 199 -2.7843 2.00000 200 -2.7793 2.00000 201 -2.7448 2.00000 202 -2.7384 2.00000 203 -2.6306 2.00000 204 -2.6262 2.00000 205 -2.6031 2.00000 206 -2.5798 2.00000 207 -2.5343 2.00000 208 -2.5245 2.00000 209 -2.3888 2.00000 210 -2.3567 2.00000 211 -2.3297 2.00000 212 -2.3145 2.00000 213 -2.2574 2.00000 214 -2.2496 2.00000 215 -2.1881 2.00000 216 -2.1806 2.00000 217 -2.1660 2.00000 218 -2.0507 2.00000 219 -2.0434 2.00000 220 -1.9748 2.00000 221 -1.9573 2.00000 222 -1.9532 2.00000 223 -1.8745 2.00000 224 -1.7761 2.00000 225 -1.7734 2.00000 226 -1.7645 2.00000 227 -1.7555 2.00000 228 -1.7420 2.00000 229 -1.5690 2.00000 230 -1.5529 2.00000 231 -1.5460 2.00000 232 -1.5354 2.00000 233 -1.4923 2.00000 234 -1.4784 2.00000 235 -1.4370 2.00000 236 -1.4020 2.00000 237 -1.3440 2.00000 238 -1.3204 2.00000 239 -1.2747 2.00000 240 -1.2312 2.00000 241 -1.2102 2.00000 242 -1.1994 2.00000 243 -1.1888 2.00000 244 -1.1859 2.00000 245 -1.1346 2.00000 246 -1.1339 2.00000 247 -1.1011 2.00000 248 -1.0600 2.00000 249 -1.0582 2.00000 250 -1.0319 2.00000 251 -1.0081 2.00000 252 -0.9954 2.00000 253 -0.9903 2.00000 254 -0.9883 2.00000 255 -0.9461 2.00000 256 -0.9378 2.00000 257 -0.9113 2.00000 258 -0.9024 2.00000 259 -0.8992 2.00000 260 -0.8845 2.00000 261 -0.8572 2.00000 262 -0.8447 2.00000 263 -0.8255 2.00000 264 -0.8167 2.00000 265 -0.8034 2.00000 266 -0.7929 2.00000 267 -0.7875 2.00000 268 -0.7600 2.00000 269 -0.7269 2.00000 270 -0.7253 2.00000 271 -0.7158 2.00000 272 -0.6783 2.00000 273 -0.6541 2.00000 274 -0.6475 2.00000 275 -0.5953 2.00000 276 -0.5771 2.00000 277 -0.5623 2.00000 278 -0.4759 2.00000 279 -0.3692 2.00000 280 -0.3593 2.00000 281 5.3883 0.00000 282 5.7015 0.00000 283 5.8004 0.00000 284 5.8777 0.00000 285 6.4078 0.00000 286 6.4772 0.00000 287 6.6167 0.00000 288 6.7503 0.00000 289 6.7602 0.00000 290 6.9046 0.00000 291 7.0976 0.00000 292 7.1018 0.00000 293 7.1684 0.00000 294 7.2746 0.00000 295 7.2992 0.00000 296 7.3732 0.00000 297 7.3757 0.00000 298 7.4671 0.00000 299 7.5092 0.00000 300 7.5196 0.00000 301 7.5910 0.00000 302 7.6483 0.00000 303 7.6565 0.00000 304 7.7968 0.00000 305 7.8251 0.00000 306 7.8380 0.00000 307 7.8828 0.00000 308 7.9170 0.00000 309 7.9205 0.00000 310 7.9560 0.00000 311 8.0253 0.00000 312 8.0352 0.00000 313 8.0650 0.00000 314 8.1101 0.00000 315 8.1271 0.00000 316 8.1644 0.00000 317 8.1979 0.00000 318 8.2075 0.00000 319 8.2564 0.00000 320 8.2578 0.00000 321 8.3745 0.00000 322 8.3774 0.00000 323 8.4076 0.00000 324 8.4230 0.00000 325 8.4659 0.00000 326 8.4693 0.00000 327 8.5079 0.00000 328 8.5251 0.00000 329 8.5468 0.00000 330 8.5766 0.00000 331 8.6315 0.00000 332 8.6343 0.00000 333 8.6816 0.00000 334 8.7106 0.00000 335 8.7668 0.00000 336 8.7894 0.00000 337 8.8149 0.00000 338 8.8157 0.00000 339 8.8510 0.00000 340 8.9292 0.00000 341 8.9447 0.00000 342 8.9932 0.00000 343 9.0427 0.00000 344 9.0448 0.00000 345 9.0933 0.00000 346 9.1036 0.00000 347 9.1545 0.00000 348 9.1584 0.00000 349 9.1709 0.00000 350 9.1862 0.00000 351 9.1992 0.00000 352 9.2786 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9965 2.00000 2 -27.9965 2.00000 3 -27.6404 2.00000 4 -27.6403 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5400 2.00000 8 -27.5399 2.00000 9 -23.4774 2.00000 10 -23.4711 2.00000 11 -23.4118 2.00000 12 -23.4051 2.00000 13 -23.1149 2.00000 14 -23.1072 2.00000 15 -23.0530 2.00000 16 -23.0504 2.00000 17 -20.0296 2.00000 18 -19.9998 2.00000 19 -19.9444 2.00000 20 -19.9062 2.00000 21 -19.7748 2.00000 22 -19.7703 2.00000 23 -19.7352 2.00000 24 -19.7311 2.00000 25 -19.6792 2.00000 26 -19.6687 2.00000 27 -19.6323 2.00000 28 -19.6312 2.00000 29 -19.5593 2.00000 30 -19.5526 2.00000 31 -19.5503 2.00000 32 -19.5383 2.00000 33 -19.5249 2.00000 34 -19.4951 2.00000 35 -19.4885 2.00000 36 -19.4731 2.00000 37 -19.3018 2.00000 38 -19.2868 2.00000 39 -19.2451 2.00000 40 -19.2269 2.00000 41 -19.2243 2.00000 42 -19.2181 2.00000 43 -19.1977 2.00000 44 -19.1845 2.00000 45 -19.1838 2.00000 46 -19.1696 2.00000 47 -19.1205 2.00000 48 -19.1030 2.00000 49 -19.0890 2.00000 50 -19.0737 2.00000 51 -18.9577 2.00000 52 -18.9234 2.00000 53 -18.9189 2.00000 54 -18.9145 2.00000 55 -18.8751 2.00000 56 -18.8587 2.00000 57 -18.8553 2.00000 58 -18.8552 2.00000 59 -18.8131 2.00000 60 -18.7939 2.00000 61 -18.7581 2.00000 62 -18.7353 2.00000 63 -13.4380 2.00000 64 -13.4368 2.00000 65 -12.8762 2.00000 66 -12.8718 2.00000 67 -12.8022 2.00000 68 -12.7994 2.00000 69 -12.7324 2.00000 70 -12.7280 2.00000 71 -11.5103 2.00000 72 -11.5100 2.00000 73 -11.5031 2.00000 74 -11.4996 2.00000 75 -11.4733 2.00000 76 -11.4731 2.00000 77 -11.1802 2.00000 78 -11.1755 2.00000 79 -11.1549 2.00000 80 -11.1504 2.00000 81 -11.1487 2.00000 82 -11.1434 2.00000 83 -11.1274 2.00000 84 -11.1212 2.00000 85 -11.0953 2.00000 86 -11.0931 2.00000 87 -11.0676 2.00000 88 -11.0622 2.00000 89 -11.0430 2.00000 90 -11.0396 2.00000 91 -11.0391 2.00000 92 -11.0369 2.00000 93 -11.0279 2.00000 94 -11.0251 2.00000 95 -9.4554 2.00000 96 -9.2614 2.00000 97 -9.2412 2.00000 98 -9.0714 2.00000 99 -9.0706 2.00000 100 -8.8957 2.00000 101 -8.8895 2.00000 102 -8.7128 2.00000 103 -8.0532 2.00000 104 -7.9813 2.00000 105 -7.9109 2.00000 106 -7.7316 2.00000 107 -7.6951 2.00000 108 -7.6723 2.00000 109 -7.6402 2.00000 110 -7.6080 2.00000 111 -7.6004 2.00000 112 -7.5090 2.00000 113 -7.4977 2.00000 114 -7.4431 2.00000 115 -7.4354 2.00000 116 -7.3979 2.00000 117 -7.3836 2.00000 118 -7.3207 2.00000 119 -7.2923 2.00000 120 -7.2903 2.00000 121 -7.2704 2.00000 122 -7.1824 2.00000 123 -7.1773 2.00000 124 -7.1040 2.00000 125 -7.0330 2.00000 126 -6.9126 2.00000 127 -6.9004 2.00000 128 -6.8886 2.00000 129 -6.7871 2.00000 130 -6.7558 2.00000 131 -6.6721 2.00000 132 -6.6357 2.00000 133 -6.6314 2.00000 134 -6.6252 2.00000 135 -6.5289 2.00000 136 -6.5059 2.00000 137 -6.3675 2.00000 138 -6.3083 2.00000 139 -6.3046 2.00000 140 -6.2878 2.00000 141 -6.2647 2.00000 142 -6.1792 2.00000 143 -6.1306 2.00000 144 -6.1300 2.00000 145 -5.9551 2.00000 146 -5.9087 2.00000 147 -5.7304 2.00000 148 -5.7215 2.00000 149 -5.3510 2.00000 150 -5.2428 2.00000 151 -5.2074 2.00000 152 -5.1565 2.00000 153 -4.9610 2.00000 154 -4.9290 2.00000 155 -4.8245 2.00000 156 -4.8189 2.00000 157 -4.7838 2.00000 158 -4.6691 2.00000 159 -4.6420 2.00000 160 -4.6018 2.00000 161 -4.5913 2.00000 162 -4.5811 2.00000 163 -4.4765 2.00000 164 -4.4071 2.00000 165 -4.3046 2.00000 166 -4.2885 2.00000 167 -4.2313 2.00000 168 -4.2013 2.00000 169 -3.8160 2.00000 170 -3.8152 2.00000 171 -3.7835 2.00000 172 -3.6500 2.00000 173 -3.6208 2.00000 174 -3.5822 2.00000 175 -3.4900 2.00000 176 -3.4461 2.00000 177 -3.3900 2.00000 178 -3.3749 2.00000 179 -3.3494 2.00000 180 -3.3323 2.00000 181 -3.3088 2.00000 182 -3.2786 2.00000 183 -3.2410 2.00000 184 -3.2133 2.00000 185 -3.1828 2.00000 186 -3.1696 2.00000 187 -3.1613 2.00000 188 -3.1206 2.00000 189 -3.1181 2.00000 190 -3.1039 2.00000 191 -3.0920 2.00000 192 -3.0594 2.00000 193 -3.0352 2.00000 194 -2.9911 2.00000 195 -2.9541 2.00000 196 -2.9414 2.00000 197 -2.8730 2.00000 198 -2.8349 2.00000 199 -2.7944 2.00000 200 -2.7670 2.00000 201 -2.7359 2.00000 202 -2.7267 2.00000 203 -2.6358 2.00000 204 -2.6255 2.00000 205 -2.6100 2.00000 206 -2.5671 2.00000 207 -2.5295 2.00000 208 -2.5161 2.00000 209 -2.4265 2.00000 210 -2.3449 2.00000 211 -2.3217 2.00000 212 -2.3102 2.00000 213 -2.2718 2.00000 214 -2.2428 2.00000 215 -2.1989 2.00000 216 -2.1685 2.00000 217 -2.1613 2.00000 218 -2.0636 2.00000 219 -2.0054 2.00000 220 -1.9975 2.00000 221 -1.9683 2.00000 222 -1.9630 2.00000 223 -1.8776 2.00000 224 -1.7928 2.00000 225 -1.7678 2.00000 226 -1.7668 2.00000 227 -1.7592 2.00000 228 -1.7439 2.00000 229 -1.5643 2.00000 230 -1.5497 2.00000 231 -1.5445 2.00000 232 -1.5356 2.00000 233 -1.4798 2.00000 234 -1.4767 2.00000 235 -1.4285 2.00000 236 -1.3983 2.00000 237 -1.3463 2.00000 238 -1.3082 2.00000 239 -1.2645 2.00000 240 -1.2645 2.00000 241 -1.2259 2.00000 242 -1.2208 2.00000 243 -1.1880 2.00000 244 -1.1861 2.00000 245 -1.1585 2.00000 246 -1.1388 2.00000 247 -1.0836 2.00000 248 -1.0734 2.00000 249 -1.0488 2.00000 250 -1.0182 2.00000 251 -1.0114 2.00000 252 -0.9964 2.00000 253 -0.9609 2.00000 254 -0.9493 2.00000 255 -0.9321 2.00000 256 -0.9227 2.00000 257 -0.9212 2.00000 258 -0.9174 2.00000 259 -0.8937 2.00000 260 -0.8705 2.00000 261 -0.8671 2.00000 262 -0.8667 2.00000 263 -0.8595 2.00000 264 -0.8239 2.00000 265 -0.8211 2.00000 266 -0.7830 2.00000 267 -0.7632 2.00000 268 -0.7352 2.00000 269 -0.7326 2.00000 270 -0.7204 2.00000 271 -0.7144 2.00000 272 -0.6826 2.00000 273 -0.6521 2.00000 274 -0.6510 2.00000 275 -0.6109 2.00000 276 -0.5927 2.00000 277 -0.5550 2.00000 278 -0.4841 2.00000 279 -0.3585 2.00000 280 -0.3562 2.00000 281 5.4732 0.00000 282 5.7261 0.00000 283 5.9515 0.00000 284 5.9918 0.00000 285 6.0542 0.00000 286 6.2277 0.00000 287 6.3561 0.00000 288 6.7207 0.00000 289 7.0036 0.00000 290 7.0153 0.00000 291 7.1579 0.00000 292 7.2204 0.00000 293 7.2348 0.00000 294 7.2840 0.00000 295 7.3371 0.00000 296 7.3852 0.00000 297 7.3958 0.00000 298 7.3966 0.00000 299 7.4601 0.00000 300 7.5862 0.00000 301 7.6227 0.00000 302 7.6654 0.00000 303 7.7609 0.00000 304 7.7611 0.00000 305 7.7839 0.00000 306 7.8480 0.00000 307 7.8914 0.00000 308 7.8950 0.00000 309 7.9098 0.00000 310 7.9890 0.00000 311 8.0078 0.00000 312 8.0535 0.00000 313 8.0815 0.00000 314 8.1213 0.00000 315 8.1419 0.00000 316 8.1541 0.00000 317 8.1549 0.00000 318 8.2219 0.00000 319 8.2330 0.00000 320 8.2694 0.00000 321 8.3010 0.00000 322 8.3372 0.00000 323 8.3676 0.00000 324 8.3746 0.00000 325 8.4220 0.00000 326 8.4395 0.00000 327 8.4650 0.00000 328 8.5504 0.00000 329 8.5689 0.00000 330 8.6137 0.00000 331 8.6255 0.00000 332 8.6745 0.00000 333 8.7148 0.00000 334 8.7685 0.00000 335 8.7691 0.00000 336 8.7852 0.00000 337 8.8012 0.00000 338 8.8668 0.00000 339 8.8716 0.00000 340 8.8872 0.00000 341 8.9153 0.00000 342 8.9178 0.00000 343 8.9486 0.00000 344 9.0500 0.00000 345 9.0535 0.00000 346 9.1002 0.00000 347 9.1839 0.00000 348 9.2111 0.00000 349 9.2195 0.00000 350 9.2320 0.00000 351 9.2600 0.00000 352 9.2714 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.149 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.149 -2.159 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.728 0.000 -0.000 -16.483 0.000 -0.000 -0.001 -0.001 0.000 -16.731 0.001 0.000 -16.485 0.001 -0.001 -0.001 -0.000 0.001 -16.730 -0.000 0.001 -16.484 0.000 0.000 -16.483 0.000 -0.000 -16.233 0.000 -0.000 -0.001 -0.001 0.000 -16.485 0.001 0.000 -16.236 0.001 -0.001 -0.001 -0.000 0.001 -16.484 -0.000 0.001 -16.235 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.086 0.016 0.000 -0.074 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.385 0.000 0.000 -1.358 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.018 0.086 0.000 3.228 -0.001 0.000 -1.235 0.009 0.000 0.000 0.033 -0.013 -0.005 -0.025 0.016 0.000 -0.001 3.328 0.000 0.009 -1.317 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.358 0.000 0.000 1.341 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.074 0.000 -1.235 0.009 0.000 1.251 -0.018 0.000 0.000 -0.027 0.014 0.005 0.026 -0.002 0.000 0.009 -1.317 0.000 -0.018 1.317 0.000 0.000 0.014 0.009 0.011 0.000 0.000 0.035 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2996784 Edisp (eV): -12.70651 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.38553 1160.38553 1160.38553 Ewald -5417.76491 -8322.02426 -7302.72692 -0.00000 0.00000 408.57143 Hartree 5833.89848 3877.13968 4328.71740 0.00001 0.00003 270.74945 E(xc) -2509.74349 -2514.27347 -2511.03045 0.00014 0.00002 1.25383 Local -8705.73999 -4053.02356 -5321.37570 0.00176 -0.00003 -654.86436 n-local -688.26884 -696.74919 -688.58864 -0.01452 -0.00007 -1.74895 augment 157.29166 170.33654 156.22283 -0.00175 -0.00006 -0.74682 Kinetic 10184.07824 10393.01157 10191.88526 0.06259 0.00103 -23.40090 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.81770 -14.87840 -13.56941 -0.00000 0.00000 0.31632 ------------------------------------------------------------------------------------- Total 0.31897 -0.07556 -0.08009 0.00000 0.00000 0.12999 in kB 0.34343 -0.08135 -0.08623 0.00000 0.00000 0.13996 external pressure = 0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.07 direct lattice vectors reciprocal lattice vectors 19.736267446 0.000000000 -0.105955403 0.050693045 -0.062517187 0.004638600 9.868133723 7.997800615 -0.052977701 0.000000000 0.125034375 0.000000000 -0.863056420 0.000000000 9.431931662 0.000569470 0.000000000 0.106074929 length of vectors 19.736551858 12.702270840 9.471335769 0.080620718 0.125034375 0.106076458 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.142E-04 0.500E+02 0.127E+03 0.549E-11 -.505E+02 0.586E+00 0.000E+00 0.498E+00 0.130E-02 -.432E-07 -.100E-02 0.128E+03 -.142E-04 -.500E+02 -.127E+03 -.454E-11 0.505E+02 -.586E+00 0.000E+00 -.498E+00 -.130E-02 0.432E-07 0.100E-02 -.134E+03 -.290E-05 0.580E+02 0.133E+03 0.675E-11 -.583E+02 0.686E+00 0.000E+00 0.199E+00 0.265E-02 0.111E-06 0.424E-03 0.134E+03 0.290E-05 -.580E+02 -.133E+03 0.695E-11 0.583E+02 -.686E+00 0.000E+00 -.199E+00 -.265E-02 -.111E-06 -.424E-03 -.355E+02 -.765E+02 -.649E+02 0.349E+02 0.759E+02 0.655E+02 0.486E+00 0.582E+00 -.457E+00 0.274E-02 -.460E-03 0.124E-02 0.355E+02 -.765E+02 0.649E+02 -.349E+02 0.759E+02 -.655E+02 -.486E+00 0.582E+00 0.457E+00 -.274E-02 -.460E-03 -.124E-02 0.355E+02 0.765E+02 0.649E+02 -.349E+02 -.759E+02 -.655E+02 -.486E+00 -.582E+00 0.457E+00 -.274E-02 0.460E-03 -.124E-02 -.355E+02 0.765E+02 -.649E+02 0.349E+02 -.759E+02 0.655E+02 0.486E+00 -.582E+00 -.457E+00 0.274E-02 0.460E-03 0.124E-02 -.709E-12 -.427E-13 -.211E-11 -.267E-11 0.641E-12 -.357E-11 -.252E-28 0.000E+00 0.101E-27 0.888E-12 -.416E-12 0.113E-11 0.113E-12 0.721E-13 0.255E-13 0.968E-12 -.191E-12 -.401E-12 0.820E-28 0.000E+00 0.000E+00 0.455E-12 0.520E-13 -.205E-11 -.939E-13 -.157E-13 -.303E-13 0.230E-11 -.360E-11 -.568E-11 -.121E-27 0.000E+00 -.379E-28 -.981E-12 0.514E-12 0.374E-11 -.435E-12 -.384E-12 0.188E-11 -.564E-13 -.271E-12 -.109E-12 0.158E-27 0.000E+00 0.000E+00 -.389E-12 -.408E-12 0.142E-11 -.156E+01 0.151E+01 0.360E+01 0.152E+01 -.137E+01 -.404E+01 0.491E-01 -.114E+00 0.413E+00 0.269E-03 0.477E-04 0.227E-04 0.156E+01 0.151E+01 -.360E+01 -.152E+01 -.137E+01 0.404E+01 -.491E-01 -.114E+00 -.413E+00 -.269E-03 0.477E-04 -.227E-04 0.156E+01 -.151E+01 -.360E+01 -.152E+01 0.137E+01 0.404E+01 -.491E-01 0.114E+00 -.413E+00 -.269E-03 -.477E-04 -.227E-04 -.156E+01 -.151E+01 0.360E+01 0.152E+01 0.137E+01 -.404E+01 0.491E-01 0.114E+00 0.413E+00 0.269E-03 -.477E-04 0.227E-04 -.554E+02 -.709E-01 -.311E+01 0.545E+02 -.165E+01 0.391E+01 0.978E+00 0.174E+01 -.818E+00 0.275E-02 0.110E-02 -.635E-03 0.554E+02 -.709E-01 0.311E+01 -.545E+02 -.165E+01 -.391E+01 -.978E+00 0.174E+01 0.818E+00 -.275E-02 0.110E-02 0.635E-03 0.554E+02 0.709E-01 0.311E+01 -.545E+02 0.165E+01 -.391E+01 -.978E+00 -.174E+01 0.818E+00 -.275E-02 -.110E-02 0.635E-03 -.554E+02 0.709E-01 -.311E+01 0.545E+02 0.165E+01 0.391E+01 0.978E+00 -.174E+01 -.818E+00 0.275E-02 -.110E-02 -.635E-03 0.473E+02 0.238E+01 0.105E+02 -.498E+02 -.124E+01 -.103E+02 0.241E+01 -.113E+01 -.214E+00 -.409E-02 0.611E-03 -.196E-02 -.473E+02 0.238E+01 -.105E+02 0.498E+02 -.124E+01 0.103E+02 -.241E+01 -.113E+01 0.214E+00 0.409E-02 0.611E-03 0.196E-02 -.473E+02 -.238E+01 -.105E+02 0.498E+02 0.124E+01 0.103E+02 -.241E+01 0.113E+01 0.214E+00 0.409E-02 -.611E-03 0.196E-02 0.473E+02 -.238E+01 0.105E+02 -.498E+02 0.124E+01 -.103E+02 0.241E+01 0.113E+01 -.214E+00 -.409E-02 -.611E-03 -.196E-02 0.136E+02 -.641E-05 -.545E+02 -.140E+02 0.271E-12 0.547E+02 0.404E+00 0.000E+00 -.220E+00 -.880E-03 0.204E-06 0.148E-02 -.136E+02 0.641E-05 0.545E+02 0.140E+02 0.343E-11 -.547E+02 -.404E+00 0.000E+00 0.220E+00 0.880E-03 -.204E-06 -.148E-02 0.316E+02 -.183E-05 0.742E+02 -.322E+02 -.860E-11 -.747E+02 0.600E+00 0.000E+00 0.585E+00 0.244E-02 0.563E-07 0.205E-02 -.316E+02 0.183E-05 -.742E+02 0.322E+02 0.914E-11 0.747E+02 -.600E+00 0.000E+00 -.585E+00 -.244E-02 -.563E-07 -.205E-02 0.196E+02 -.789E+02 0.294E+02 -.198E+02 0.791E+02 -.297E+02 0.276E+00 -.134E+00 0.329E+00 0.132E-02 -.857E-03 -.539E-03 -.196E+02 -.789E+02 -.294E+02 0.198E+02 0.791E+02 0.297E+02 -.276E+00 -.134E+00 -.329E+00 -.132E-02 -.856E-03 0.539E-03 -.196E+02 0.789E+02 -.294E+02 0.198E+02 -.791E+02 0.297E+02 -.276E+00 0.134E+00 -.329E+00 -.132E-02 0.857E-03 0.539E-03 0.196E+02 0.789E+02 0.294E+02 -.198E+02 -.791E+02 -.297E+02 0.276E+00 0.134E+00 0.329E+00 0.132E-02 0.856E-03 -.539E-03 0.262E+02 -.216E+03 0.966E+02 -.362E+02 0.252E+03 -.116E+03 0.101E+02 -.356E+02 0.196E+02 0.910E-03 0.185E-02 -.792E-03 -.262E+02 -.216E+03 -.966E+02 0.362E+02 0.252E+03 0.116E+03 -.101E+02 -.356E+02 -.196E+02 -.910E-03 0.185E-02 0.792E-03 -.262E+02 0.216E+03 -.966E+02 0.362E+02 -.252E+03 0.116E+03 -.101E+02 0.356E+02 -.196E+02 -.910E-03 -.185E-02 0.792E-03 0.262E+02 0.216E+03 0.966E+02 -.362E+02 -.252E+03 -.116E+03 0.101E+02 0.356E+02 0.196E+02 0.910E-03 -.185E-02 -.792E-03 0.588E+01 0.225E+03 0.114E+03 -.146E+02 -.261E+03 -.135E+03 0.873E+01 0.360E+02 0.220E+02 0.275E-02 0.135E-02 0.865E-03 -.588E+01 0.225E+03 -.114E+03 0.146E+02 -.261E+03 0.135E+03 -.873E+01 0.360E+02 -.220E+02 -.275E-02 0.135E-02 -.865E-03 -.588E+01 -.225E+03 -.114E+03 0.146E+02 0.261E+03 0.135E+03 -.873E+01 -.360E+02 -.220E+02 -.275E-02 -.135E-02 -.865E-03 0.588E+01 -.225E+03 0.114E+03 -.146E+02 0.261E+03 -.135E+03 0.873E+01 -.360E+02 0.220E+02 0.275E-02 -.135E-02 0.865E-03 0.345E+02 0.385E+01 -.235E+03 -.489E+02 -.467E+01 0.277E+03 0.144E+02 0.799E+00 -.416E+02 0.258E-02 0.408E-03 -.157E-02 -.345E+02 0.385E+01 0.235E+03 0.489E+02 -.467E+01 -.277E+03 -.144E+02 0.799E+00 0.416E+02 -.258E-02 0.408E-03 0.157E-02 -.345E+02 -.385E+01 0.235E+03 0.489E+02 0.467E+01 -.277E+03 -.144E+02 -.799E+00 0.416E+02 -.258E-02 -.408E-03 0.157E-02 0.345E+02 -.385E+01 -.235E+03 -.489E+02 0.467E+01 0.277E+03 0.144E+02 -.799E+00 -.416E+02 0.258E-02 -.408E-03 -.157E-02 -.129E+02 -.201E+03 0.106E+03 0.461E+01 0.235E+03 -.123E+03 0.830E+01 -.340E+02 0.176E+02 0.296E-02 -.144E-02 0.576E-03 0.129E+02 -.201E+03 -.106E+03 -.461E+01 0.235E+03 0.123E+03 -.830E+01 -.340E+02 -.176E+02 -.296E-02 -.144E-02 -.576E-03 0.129E+02 0.201E+03 -.106E+03 -.461E+01 -.235E+03 0.123E+03 -.830E+01 0.340E+02 -.176E+02 -.296E-02 0.144E-02 -.576E-03 -.129E+02 0.201E+03 0.106E+03 0.461E+01 -.235E+03 -.123E+03 0.830E+01 0.340E+02 0.176E+02 0.296E-02 0.144E-02 0.576E-03 0.153E+02 0.195E+03 0.108E+03 -.261E+02 -.228E+03 -.125E+03 0.109E+02 0.326E+02 0.176E+02 0.127E-02 -.135E-02 0.518E-03 -.153E+02 0.195E+03 -.108E+03 0.261E+02 -.228E+03 0.125E+03 -.109E+02 0.326E+02 -.176E+02 -.127E-02 -.135E-02 -.518E-03 -.153E+02 -.195E+03 -.108E+03 0.261E+02 0.228E+03 0.125E+03 -.109E+02 -.326E+02 -.176E+02 -.127E-02 0.135E-02 -.518E-03 0.153E+02 -.195E+03 0.108E+03 -.261E+02 0.228E+03 -.125E+03 0.109E+02 -.326E+02 0.176E+02 0.127E-02 0.135E-02 0.518E-03 0.291E+02 -.250E+01 -.218E+03 -.415E+02 0.349E+01 0.257E+03 0.124E+02 -.982E+00 -.388E+02 0.116E-02 0.718E-03 0.374E-02 -.291E+02 -.250E+01 0.218E+03 0.415E+02 0.349E+01 -.257E+03 -.124E+02 -.982E+00 0.388E+02 -.116E-02 0.718E-03 -.374E-02 -.291E+02 0.250E+01 0.218E+03 0.415E+02 -.349E+01 -.257E+03 -.124E+02 0.982E+00 0.388E+02 -.116E-02 -.718E-03 -.374E-02 0.291E+02 0.250E+01 -.218E+03 -.415E+02 -.349E+01 0.257E+03 0.124E+02 0.982E+00 -.388E+02 0.116E-02 -.718E-03 0.374E-02 -.247E+03 -.485E+02 -.107E+02 0.287E+03 0.550E+02 0.146E+02 -.405E+02 -.647E+01 -.383E+01 -.225E-02 0.114E-03 -.708E-03 0.247E+03 -.485E+02 0.107E+02 -.287E+03 0.550E+02 -.146E+02 0.405E+02 -.647E+01 0.383E+01 0.225E-02 0.115E-03 0.709E-03 0.247E+03 0.485E+02 0.107E+02 -.287E+03 -.550E+02 -.146E+02 0.405E+02 0.647E+01 0.383E+01 0.225E-02 -.114E-03 0.708E-03 -.247E+03 0.485E+02 -.107E+02 0.287E+03 -.550E+02 0.146E+02 -.405E+02 0.647E+01 -.383E+01 -.225E-02 -.115E-03 -.709E-03 -.272E+03 0.178E+02 -.818E+00 0.319E+03 -.192E+02 0.155E+01 -.471E+02 0.134E+01 -.756E+00 0.600E-02 0.214E-03 0.428E-03 0.272E+03 0.178E+02 0.818E+00 -.319E+03 -.192E+02 -.155E+01 0.471E+02 0.134E+01 0.756E+00 -.600E-02 0.214E-03 -.428E-03 0.272E+03 -.178E+02 0.818E+00 -.319E+03 0.192E+02 -.155E+01 0.471E+02 -.134E+01 0.756E+00 -.600E-02 -.214E-03 -.428E-03 -.272E+03 -.178E+02 -.818E+00 0.319E+03 0.192E+02 0.155E+01 -.471E+02 -.134E+01 -.756E+00 0.600E-02 -.214E-03 0.428E-03 -.639E+01 -.564E-05 -.116E+03 -.772E+01 -.335E-12 0.828E+02 0.141E+02 -.271E-19 0.328E+02 0.165E-02 0.384E-07 0.966E-03 0.639E+01 0.564E-05 0.116E+03 0.772E+01 -.229E-11 -.828E+02 -.141E+02 0.271E-19 -.328E+02 -.165E-02 -.384E-07 -.966E-03 0.444E+00 0.330E-05 -.107E+03 -.478E+01 0.215E-10 0.740E+02 0.434E+01 0.000E+00 0.329E+02 0.573E-03 -.346E-07 -.362E-03 -.444E+00 -.330E-05 0.107E+03 0.478E+01 -.557E-11 -.740E+02 -.434E+01 0.000E+00 -.329E+02 -.573E-03 0.346E-07 0.362E-03 0.224E+02 0.524E+02 -.160E+00 -.277E+02 -.201E+02 -.940E+01 0.531E+01 -.323E+02 0.960E+01 0.103E-02 -.597E-03 0.759E-03 -.224E+02 0.524E+02 0.160E+00 0.277E+02 -.201E+02 0.940E+01 -.531E+01 -.323E+02 -.960E+01 -.103E-02 -.597E-03 -.759E-03 -.224E+02 -.524E+02 0.160E+00 0.277E+02 0.201E+02 0.940E+01 -.531E+01 0.323E+02 -.960E+01 -.103E-02 0.597E-03 -.759E-03 0.224E+02 -.524E+02 -.160E+00 -.277E+02 0.201E+02 -.940E+01 0.531E+01 0.323E+02 0.960E+01 0.103E-02 0.597E-03 0.759E-03 0.187E+02 -.106E+03 0.148E+03 -.544E+02 0.100E+03 -.165E+03 0.358E+02 0.637E+01 0.177E+02 0.116E-02 0.530E-03 0.419E-03 -.187E+02 -.106E+03 -.148E+03 0.544E+02 0.100E+03 0.165E+03 -.358E+02 0.637E+01 -.177E+02 -.116E-02 0.530E-03 -.419E-03 -.187E+02 0.106E+03 -.148E+03 0.544E+02 -.100E+03 0.165E+03 -.358E+02 -.637E+01 -.177E+02 -.116E-02 -.530E-03 -.419E-03 0.187E+02 0.106E+03 0.148E+03 -.544E+02 -.100E+03 -.165E+03 0.358E+02 -.637E+01 0.177E+02 0.116E-02 -.530E-03 0.419E-03 0.237E+02 0.115E+03 0.832E+02 -.611E+02 -.104E+03 -.815E+02 0.374E+02 -.110E+02 -.171E+01 0.672E-03 0.419E-03 -.166E-02 -.237E+02 0.115E+03 -.832E+02 0.611E+02 -.104E+03 0.815E+02 -.374E+02 -.110E+02 0.171E+01 -.672E-03 0.419E-03 0.166E-02 -.237E+02 -.115E+03 -.832E+02 0.611E+02 0.104E+03 0.815E+02 -.374E+02 0.110E+02 0.171E+01 -.672E-03 -.419E-03 0.166E-02 0.237E+02 -.115E+03 0.832E+02 -.611E+02 0.104E+03 -.815E+02 0.374E+02 0.110E+02 -.171E+01 0.672E-03 -.419E-03 -.166E-02 -.187E+02 0.345E+02 -.284E+02 0.398E+02 -.125E+02 0.413E+02 -.211E+02 -.220E+02 -.129E+02 0.472E-03 0.334E-03 -.568E-03 0.187E+02 0.345E+02 0.284E+02 -.398E+02 -.125E+02 -.413E+02 0.211E+02 -.220E+02 0.129E+02 -.472E-03 0.334E-03 0.568E-03 0.187E+02 -.345E+02 0.284E+02 -.398E+02 0.125E+02 -.413E+02 0.211E+02 0.220E+02 0.129E+02 -.472E-03 -.334E-03 0.568E-03 -.187E+02 -.345E+02 -.284E+02 0.398E+02 0.125E+02 0.413E+02 -.211E+02 0.220E+02 -.129E+02 0.472E-03 -.334E-03 -.568E-03 0.328E+02 0.109E-04 -.497E+02 -.609E+02 -.788E-12 0.268E+02 0.281E+02 0.000E+00 0.228E+02 0.228E-02 0.431E-08 -.137E-02 -.328E+02 -.109E-04 0.497E+02 0.609E+02 0.486E-11 -.268E+02 -.281E+02 0.000E+00 -.228E+02 -.228E-02 -.432E-08 0.137E-02 -.722E+02 0.204E-05 -.362E+02 0.801E+02 -.913E-12 0.377E+02 -.786E+01 0.847E-21 -.144E+01 0.567E-03 -.829E-08 0.200E-03 0.722E+02 -.204E-05 0.362E+02 -.801E+02 0.439E-12 -.377E+02 0.786E+01 -.847E-21 0.144E+01 -.567E-03 0.829E-08 -.200E-03 0.318E+02 -.123E-05 -.916E+02 -.358E+02 -.127E-12 0.990E+02 0.400E+01 -.339E-20 -.746E+01 0.160E-03 0.149E-07 0.286E-03 -.318E+02 0.123E-05 0.916E+02 0.358E+02 -.412E-12 -.990E+02 -.400E+01 0.339E-20 0.746E+01 -.160E-03 -.149E-07 -.286E-03 -.532E+02 0.254E-05 -.381E+02 0.599E+02 0.662E-12 0.409E+02 -.676E+01 0.000E+00 -.279E+01 0.231E-03 -.807E-08 0.132E-04 0.532E+02 -.254E-05 0.381E+02 -.599E+02 0.355E-13 -.409E+02 0.676E+01 0.000E+00 0.279E+01 -.231E-03 0.807E-08 -.132E-04 0.479E+02 0.100E-05 -.890E+02 -.530E+02 0.182E-11 0.957E+02 0.516E+01 0.000E+00 -.667E+01 0.650E-04 0.843E-08 -.109E-03 -.479E+02 -.100E-05 0.890E+02 0.530E+02 -.807E-12 -.957E+02 -.516E+01 0.000E+00 0.667E+01 -.650E-04 -.843E-08 0.109E-03 -.361E+02 0.275E+02 -.480E+02 0.405E+02 -.295E+02 0.531E+02 -.438E+01 0.196E+01 -.511E+01 0.104E-04 -.967E-05 0.833E-04 0.361E+02 0.275E+02 0.480E+02 -.405E+02 -.295E+02 -.531E+02 0.438E+01 0.196E+01 0.511E+01 -.104E-04 -.970E-05 -.833E-04 0.361E+02 -.275E+02 0.480E+02 -.405E+02 0.295E+02 -.531E+02 0.438E+01 -.196E+01 0.511E+01 -.104E-04 0.967E-05 -.833E-04 -.361E+02 -.275E+02 -.480E+02 0.405E+02 0.295E+02 0.531E+02 -.438E+01 -.196E+01 -.511E+01 0.104E-04 0.970E-05 0.833E-04 0.399E+02 0.656E+02 0.201E+02 -.440E+02 -.718E+02 -.221E+02 0.411E+01 0.613E+01 0.193E+01 0.242E-03 -.503E-04 0.742E-04 -.399E+02 0.656E+02 -.201E+02 0.440E+02 -.718E+02 0.221E+02 -.411E+01 0.613E+01 -.193E+01 -.242E-03 -.504E-04 -.742E-04 -.399E+02 -.656E+02 -.201E+02 0.440E+02 0.718E+02 0.221E+02 -.411E+01 -.613E+01 -.193E+01 -.242E-03 0.503E-04 -.742E-04 0.399E+02 -.656E+02 0.201E+02 -.440E+02 0.718E+02 -.221E+02 0.411E+01 -.613E+01 0.193E+01 0.242E-03 0.504E-04 0.742E-04 -.622E+02 -.178E+02 0.465E+02 0.691E+02 0.174E+02 -.502E+02 -.693E+01 0.440E+00 0.368E+01 0.320E-03 0.488E-04 0.491E-04 0.622E+02 -.178E+02 -.465E+02 -.691E+02 0.174E+02 0.502E+02 0.693E+01 0.440E+00 -.368E+01 -.320E-03 0.488E-04 -.491E-04 0.622E+02 0.178E+02 -.465E+02 -.691E+02 -.174E+02 0.502E+02 0.693E+01 -.440E+00 -.368E+01 -.320E-03 -.488E-04 -.491E-04 -.622E+02 0.178E+02 0.465E+02 0.691E+02 -.174E+02 -.502E+02 -.693E+01 -.440E+00 0.368E+01 0.320E-03 -.488E-04 0.491E-04 -.207E+02 -.457E+02 -.242E+02 0.222E+02 0.493E+02 0.310E+02 -.145E+01 -.358E+01 -.683E+01 0.291E-03 0.444E-04 -.146E-04 0.207E+02 -.457E+02 0.242E+02 -.222E+02 0.493E+02 -.310E+02 0.145E+01 -.358E+01 0.683E+01 -.291E-03 0.444E-04 0.146E-04 0.207E+02 0.457E+02 0.242E+02 -.222E+02 -.493E+02 -.310E+02 0.145E+01 0.358E+01 0.683E+01 -.291E-03 -.444E-04 0.146E-04 -.207E+02 0.457E+02 -.242E+02 0.222E+02 -.493E+02 0.310E+02 -.145E+01 0.358E+01 -.683E+01 0.291E-03 -.444E-04 -.146E-04 -.475E+02 0.224E+02 0.646E+02 0.524E+02 -.218E+02 -.713E+02 -.490E+01 -.640E+00 0.675E+01 0.204E-03 -.133E-03 0.221E-04 0.475E+02 0.224E+02 -.646E+02 -.524E+02 -.218E+02 0.713E+02 0.490E+01 -.640E+00 -.675E+01 -.204E-03 -.133E-03 -.221E-04 0.475E+02 -.224E+02 -.646E+02 -.524E+02 0.218E+02 0.713E+02 0.490E+01 0.640E+00 -.675E+01 -.204E-03 0.133E-03 -.221E-04 -.475E+02 -.224E+02 0.646E+02 0.524E+02 0.218E+02 -.713E+02 -.490E+01 0.640E+00 0.675E+01 0.204E-03 0.133E-03 0.221E-04 -.379E+02 0.562E+02 -.236E+02 0.415E+02 -.609E+02 0.292E+02 -.359E+01 0.468E+01 -.565E+01 0.247E-03 -.848E-04 -.763E-04 0.379E+02 0.562E+02 0.236E+02 -.415E+02 -.609E+02 -.292E+02 0.359E+01 0.468E+01 0.565E+01 -.247E-03 -.848E-04 0.763E-04 0.379E+02 -.562E+02 0.236E+02 -.415E+02 0.609E+02 -.292E+02 0.359E+01 -.468E+01 0.565E+01 -.247E-03 0.848E-04 0.763E-04 -.379E+02 -.562E+02 -.236E+02 0.415E+02 0.609E+02 0.292E+02 -.359E+01 -.468E+01 -.565E+01 0.247E-03 0.848E-04 -.763E-04 -.242E+01 0.800E+02 -.333E+01 0.309E+01 -.877E+02 0.277E+01 -.696E+00 0.765E+01 0.554E+00 0.416E-04 0.144E-03 -.252E-04 0.242E+01 0.800E+02 0.333E+01 -.309E+01 -.877E+02 -.277E+01 0.696E+00 0.765E+01 -.554E+00 -.416E-04 0.144E-03 0.252E-04 0.242E+01 -.800E+02 0.333E+01 -.309E+01 0.877E+02 -.277E+01 0.696E+00 -.765E+01 -.554E+00 -.416E-04 -.144E-03 0.252E-04 -.242E+01 -.800E+02 -.333E+01 0.309E+01 0.877E+02 0.277E+01 -.696E+00 -.765E+01 0.554E+00 0.416E-04 -.144E-03 -.252E-04 0.448E+02 -.104E+02 0.213E+02 -.516E+02 0.121E+02 -.252E+02 0.668E+01 -.175E+01 0.383E+01 0.392E-03 -.428E-04 -.336E-04 -.448E+02 -.104E+02 -.213E+02 0.516E+02 0.121E+02 0.252E+02 -.668E+01 -.175E+01 -.383E+01 -.392E-03 -.428E-04 0.336E-04 -.448E+02 0.104E+02 -.213E+02 0.516E+02 -.121E+02 0.252E+02 -.668E+01 0.175E+01 -.383E+01 -.392E-03 0.428E-04 0.336E-04 0.448E+02 0.104E+02 0.213E+02 -.516E+02 -.121E+02 -.252E+02 0.668E+01 0.175E+01 0.383E+01 0.392E-03 0.428E-04 -.336E-04 -.592E+02 -.194E-05 0.157E+02 0.663E+02 -.384E-13 -.182E+02 -.704E+01 0.000E+00 0.242E+01 -.278E-03 -.237E-07 0.153E-03 0.592E+02 0.194E-05 -.157E+02 -.663E+02 0.944E-12 0.182E+02 0.704E+01 0.000E+00 -.242E+01 0.278E-03 0.237E-07 -.153E-03 0.134E+02 0.289E-07 -.792E+02 -.139E+02 -.145E-12 0.873E+02 0.441E+00 0.000E+00 -.810E+01 0.232E-03 -.285E-07 -.446E-04 -.134E+02 -.289E-07 0.792E+02 0.139E+02 0.782E-12 -.873E+02 -.441E+00 0.000E+00 0.810E+01 -.232E-03 0.285E-07 0.446E-04 ----------------------------------------------------------------------------------------------- -.116E-09 -.117E-09 -.322E-10 0.187E-12 -.340E-12 -.597E-12 -.266E-14 0.000E+00 0.533E-14 0.241E-10 0.172E-10 -.423E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37658 0.00000 3.89371 0.001046 0.000000 -0.001967 5.49663 0.00000 5.43227 -0.001046 0.000000 0.001967 2.97183 0.00000 8.76377 0.000189 0.000000 0.002955 15.90138 0.00000 0.56221 -0.000189 0.000000 -0.002955 22.86243 4.95122 7.81427 0.002346 0.000304 0.005688 15.74705 4.95122 1.40575 -0.002346 0.000304 -0.005688 5.87891 3.04658 1.45873 -0.002346 -0.000304 -0.005688 12.99430 3.04658 7.86725 0.002346 -0.000304 0.005688 9.43661 0.00000 4.66299 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50254 3.99890 4.68948 0.000000 0.000000 0.000000 14.37067 3.99890 4.63650 0.000000 0.000000 0.000000 19.55334 4.00531 2.20701 0.004755 0.001756 -0.011124 19.05614 4.00531 7.01301 -0.004755 0.001756 0.011124 9.18801 3.99249 7.06598 -0.004755 -0.001756 0.011124 9.68520 3.99249 2.25999 0.004755 -0.001756 -0.011124 21.19144 5.28115 4.75911 0.016579 0.005005 -0.002777 17.41804 5.28115 4.46091 -0.016579 0.005005 0.002777 7.54991 2.71665 4.51389 -0.016579 -0.005005 0.002777 11.32330 2.71665 4.81208 0.016579 -0.005005 -0.002777 16.94298 2.72834 9.22459 -0.010708 0.000013 0.001163 21.66650 2.72834 -0.00457 0.010708 0.000013 -0.001163 11.79836 5.26946 0.04840 0.010708 -0.000013 -0.001163 7.07485 5.26946 9.27757 -0.010708 -0.000013 0.001163 3.86219 0.00000 2.54789 -0.001016 0.000000 0.004289 15.01102 0.00000 6.77809 0.001016 0.000000 -0.004289 2.23193 0.00000 5.71664 0.001566 0.000000 0.007451 16.64128 0.00000 3.60934 -0.001566 0.000000 -0.007451 23.23630 6.21416 1.15758 -0.004737 0.000517 -0.002949 15.37318 6.21416 8.06244 0.004737 0.000517 0.002949 5.50504 1.78364 8.11542 0.004737 -0.000517 0.002949 13.36817 1.78364 1.21056 -0.004737 -0.000517 -0.002949 20.33297 3.85260 8.57568 -0.006492 0.004337 -0.001807 18.27650 3.85260 0.64434 0.006492 0.004337 0.001807 8.40837 4.14520 0.69732 0.006492 -0.004337 0.001807 10.46484 4.14520 8.62866 -0.006492 -0.004337 -0.001807 20.77934 4.15539 3.88862 -0.005200 0.013845 0.027705 17.83014 4.15539 5.33140 0.005200 0.013845 -0.027705 7.96200 3.84241 5.38438 0.005200 -0.013845 -0.027705 10.91121 3.84241 3.94160 -0.005200 -0.013845 0.027705 20.61263 5.12183 6.10592 -0.012560 -0.004203 -0.027557 17.99685 5.12183 3.11410 0.012560 -0.004203 0.027557 8.12872 2.87597 3.16708 0.012560 0.004203 0.027557 10.74449 2.87597 6.15890 -0.012560 0.004203 -0.027557 20.75090 6.58046 4.14344 -0.016984 -0.007663 0.013989 17.85857 6.58046 5.07658 0.016984 -0.007663 -0.013989 7.99044 1.41734 5.12956 0.016984 0.007663 -0.013989 10.88277 1.41734 4.19642 -0.016984 0.007663 0.013989 20.28750 1.43728 8.84827 -0.001971 0.001837 0.004238 18.32198 1.43728 0.37175 0.001971 0.001837 -0.004238 8.45384 6.56052 0.42473 0.001971 -0.001837 -0.004238 10.41937 6.56052 8.90125 -0.001971 -0.001837 0.004238 21.13611 2.92210 1.37891 -0.002163 -0.001626 -0.004916 17.47337 2.92210 7.84111 0.002163 -0.001626 0.004916 7.60524 5.07570 7.89409 0.002163 0.001626 0.004916 11.26797 5.07570 1.43189 -0.002163 0.001626 -0.004916 22.67743 5.35191 4.86097 0.016442 -0.002553 -0.001786 15.93205 5.35191 4.35905 -0.016442 -0.002553 0.001786 6.06392 2.64589 4.41203 -0.016442 0.002553 0.001786 12.80930 2.64589 4.91395 0.016442 0.002553 -0.001786 3.40052 2.68211 0.11502 0.005518 -0.000727 0.007599 15.47269 2.68211 9.21096 -0.005518 -0.000727 -0.007599 25.34082 5.31569 9.15798 -0.005518 0.000727 -0.007599 13.26866 5.31569 0.06204 0.005518 0.000727 0.007599 0.70120 0.00000 1.95853 0.010034 0.000000 0.000678 18.17201 0.00000 7.36745 -0.010034 0.000000 -0.000678 9.97052 0.00000 6.61915 0.005226 0.000000 -0.001876 8.90269 0.00000 2.70683 -0.005226 0.000000 0.001876 3.60418 2.74843 6.07906 -0.002320 -0.006485 0.000840 15.26903 2.74843 3.24692 0.002320 -0.006485 -0.000840 25.13717 5.24937 3.19394 0.002320 0.006485 -0.000840 13.47231 5.24937 6.02608 -0.002320 0.006485 0.000840 20.25769 5.82072 1.51441 0.006208 -0.009002 0.004821 18.35179 5.82072 7.70561 -0.006208 -0.009002 -0.004821 8.48366 2.17708 7.75859 -0.006208 0.009002 -0.004821 10.38955 2.17708 1.56739 0.006208 0.009002 0.004821 19.74110 2.25407 6.12692 0.001665 0.005864 0.000309 18.86838 2.25407 3.09310 -0.001665 0.005864 -0.000309 9.00024 5.74373 3.14608 -0.001665 -0.005864 -0.000309 9.87297 5.74373 6.17990 0.001665 -0.005864 0.000309 3.59130 2.98273 3.17220 -0.005356 0.000974 -0.006121 15.28191 2.98273 6.15377 0.005356 0.000974 0.006121 25.15005 5.01507 6.10079 0.005356 -0.000974 0.006121 13.45943 5.01507 3.11923 -0.005356 -0.000974 -0.006121 12.23769 0.00000 7.88969 0.011666 0.000000 -0.002874 6.63552 0.00000 1.43629 -0.011666 0.000000 0.002874 1.66567 0.00000 2.15259 -0.005478 0.000000 0.000237 17.20754 0.00000 7.17339 0.005478 0.000000 -0.000237 0.25236 0.00000 2.82014 -0.011585 0.000000 0.004127 18.62085 0.00000 6.50583 0.011585 0.000000 -0.004127 10.88892 0.00000 7.01464 -0.000369 0.000000 0.002912 7.98429 0.00000 2.31134 0.000369 0.000000 -0.002912 9.37979 0.00000 7.39084 0.001289 0.000000 -0.001619 9.49342 0.00000 1.93514 -0.001289 0.000000 0.001619 4.22930 2.44462 6.80746 0.003943 0.004608 -0.006032 14.64391 2.44462 2.51851 -0.003943 0.004608 0.006032 24.51205 5.55318 2.46553 -0.003943 -0.004608 0.006032 14.09743 5.55318 6.75449 0.003943 -0.004608 -0.006032 3.08255 1.93956 5.83715 -0.002596 0.004608 0.001458 15.79066 1.93956 3.48882 0.002596 0.004608 -0.001458 25.65879 6.05824 3.43585 0.002596 -0.004608 -0.001458 12.95069 6.05824 5.78417 -0.002596 -0.004608 0.001458 21.14027 5.76843 1.07265 0.000273 0.000671 -0.005078 17.46921 5.76843 8.14737 -0.000273 0.000671 0.005078 7.60107 2.22937 8.20035 -0.000273 -0.000671 0.005078 11.27214 2.22937 1.12563 0.000273 -0.000671 -0.005078 20.46217 6.26744 2.37246 -0.004628 0.005302 0.003602 18.14731 6.26744 6.84756 0.004628 0.005302 -0.003602 8.27918 1.73036 6.90054 0.004628 -0.005302 -0.003602 10.59403 1.73036 2.42543 -0.004628 -0.005302 0.003602 20.33237 2.32127 5.35308 0.002224 0.010745 -0.011972 18.27711 2.32127 3.86694 -0.002224 0.010745 0.011972 8.40897 5.67653 3.91991 -0.002224 -0.010745 0.011972 10.46424 5.67653 5.40606 0.002224 -0.010745 -0.011972 20.19445 1.69145 6.79180 0.006594 -0.000475 -0.012013 18.41502 1.69145 2.42822 -0.006594 -0.000475 0.012013 8.54689 6.30635 2.48120 -0.006594 0.000475 0.012013 10.32632 6.30635 6.84478 0.006594 0.000475 -0.012013 3.67313 1.99928 3.09497 0.005858 -0.004137 0.003243 15.20008 1.99928 6.23101 -0.005858 -0.004137 -0.003243 25.06821 5.99852 6.17803 -0.005858 0.004137 -0.003243 13.54127 5.99852 3.04199 0.005858 0.004137 0.003243 22.48902 3.18943 2.58486 -0.002402 0.005143 -0.002079 16.12045 3.18943 6.63516 0.002402 0.005143 0.002079 6.25232 4.80837 6.68814 0.002402 -0.005143 0.002079 12.62089 4.80837 2.63784 -0.002402 -0.005143 -0.002079 13.18626 0.00000 7.59461 0.001393 0.000000 -0.009121 5.68695 0.00000 1.73137 -0.001393 0.000000 0.009121 12.21132 0.00000 8.87113 0.003053 0.000000 -0.001581 6.66189 0.00000 0.45485 -0.003053 0.000000 0.001581 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2208975630 eV energy without entropy= -689.2208975630 energy(sigma->0) = -689.22089756 d Force = 0.4868990E-03[ 0.312E-03, 0.662E-03] d Energy = 0.4857911E-03 0.111E-05 d Force =-0.1273643E+01[-0.128E+01,-0.127E+01] d Ewald =-0.8155712E+00-0.458E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000486 1 .order -0.000484 -0.000667 -0.000300 (g-gl).g = 0.193E-02 g.g = 0.252E-02 gl.gl = 0.257E-02 g(Force) = 0.248E-02 g(Stress)= 0.383E-04 ortho = 0.122E-03 gamma = 0.75307 trial = 0.25562 opt step = 0.46478 (harmonic = 0.46478) maximal distance =0.00262516 next E = -689.221018 (d E = -0.00061) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5558580E-03 (-0.5143376E-02) number of electron 559.9999945 magnetization augmentation part 35.1109903 magnetization free energy = -0.676513831893E+03 energy without entropy= -0.676513831893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1053623E-03 (-0.1287997E-03) number of electron 559.9999945 magnetization augmentation part 35.1126483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0376 1.0376 free energy = -0.676513937255E+03 energy without entropy= -0.676513937255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.9577649E-05 (-0.3575599E-05) number of electron 559.9999945 magnetization augmentation part 35.1126483 magnetization free energy = -0.676513927677E+03 energy without entropy= -0.676513927677E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2723 2 -35.2723 3 -34.8965 4 -34.8965 5 -34.8077 6 -34.8077 7 -34.8077 8 -34.8077 9 -38.9072 10 -38.9289 11 -38.8397 12 -38.8397 13 -38.8303 14 -38.8303 15 -38.8303 16 -38.8303 17 -95.0255 18 -95.0255 19 -95.0255 20 -95.0255 21 -94.6824 22 -94.6824 23 -94.6824 24 -94.6824 25 -93.7579 26 -93.7579 27 -93.2195 28 -93.2195 29 -93.0929 30 -93.0929 31 -93.0929 32 -93.0929 33 -74.2669 34 -74.2669 35 -74.2669 36 -74.2669 37 -74.5512 38 -74.5512 39 -74.5512 40 -74.5512 41 -74.4995 42 -74.4995 43 -74.4995 44 -74.4995 45 -74.7080 46 -74.7079 47 -74.7080 48 -74.7079 49 -74.3934 50 -74.3934 51 -74.3934 52 -74.3934 53 -74.3559 54 -74.3559 55 -74.3559 56 -74.3559 57 -74.6059 58 -74.6059 59 -74.6059 60 -74.6059 61 -74.0195 62 -74.0195 63 -74.0195 64 -74.0195 65 -75.0187 66 -75.0187 67 -74.6874 68 -74.6874 69 -74.9354 70 -74.9354 71 -74.9354 72 -74.9354 73 -74.6893 74 -74.6893 75 -74.6893 76 -74.6893 77 -75.2662 78 -75.2662 79 -75.2662 80 -75.2662 81 -74.9384 82 -74.9384 83 -74.9384 84 -74.9384 85 -74.9309 86 -74.9309 87 -38.5279 88 -38.5279 89 -38.9453 90 -38.9453 91 -37.8274 92 -37.8274 93 -38.7630 94 -38.7630 95 -38.0678 96 -38.0679 97 -38.0678 98 -38.0679 99 -38.4017 100 -38.4018 101 -38.4017 102 -38.4018 103 -38.0887 104 -38.0888 105 -38.0887 106 -38.0888 107 -38.3097 108 -38.3098 109 -38.3097 110 -38.3098 111 -38.9475 112 -38.9475 113 -38.9475 114 -38.9475 115 -38.7814 116 -38.7814 117 -38.7814 118 -38.7814 119 -38.4324 120 -38.4324 121 -38.4324 122 -38.4324 123 -38.2376 124 -38.2375 125 -38.2376 126 -38.2375 127 -38.4236 128 -38.4236 129 -38.5670 130 -38.5670 E-fermi : -0.0466 XC(G=0): -8.6677 alpha+bet : -7.9176 Fermi energy: -0.0465868989 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9964 2.00000 2 -27.9964 2.00000 3 -27.6399 2.00000 4 -27.6398 2.00000 5 -27.5457 2.00000 6 -27.5457 2.00000 7 -27.5394 2.00000 8 -27.5393 2.00000 9 -23.4825 2.00000 10 -23.4730 2.00000 11 -23.4135 2.00000 12 -23.4102 2.00000 13 -23.1118 2.00000 14 -23.1063 2.00000 15 -23.0523 2.00000 16 -23.0474 2.00000 17 -20.0224 2.00000 18 -19.9918 2.00000 19 -19.9518 2.00000 20 -19.9157 2.00000 21 -19.7848 2.00000 22 -19.7628 2.00000 23 -19.7349 2.00000 24 -19.7327 2.00000 25 -19.6938 2.00000 26 -19.6674 2.00000 27 -19.6336 2.00000 28 -19.6311 2.00000 29 -19.5572 2.00000 30 -19.5484 2.00000 31 -19.5412 2.00000 32 -19.5358 2.00000 33 -19.5314 2.00000 34 -19.4982 2.00000 35 -19.4947 2.00000 36 -19.4845 2.00000 37 -19.3146 2.00000 38 -19.2846 2.00000 39 -19.2367 2.00000 40 -19.2365 2.00000 41 -19.2224 2.00000 42 -19.2149 2.00000 43 -19.1890 2.00000 44 -19.1875 2.00000 45 -19.1838 2.00000 46 -19.1789 2.00000 47 -19.1260 2.00000 48 -19.1119 2.00000 49 -19.0938 2.00000 50 -19.0614 2.00000 51 -18.9564 2.00000 52 -18.9193 2.00000 53 -18.9161 2.00000 54 -18.9096 2.00000 55 -18.8721 2.00000 56 -18.8557 2.00000 57 -18.8552 2.00000 58 -18.8521 2.00000 59 -18.8143 2.00000 60 -18.7947 2.00000 61 -18.7583 2.00000 62 -18.7350 2.00000 63 -13.4345 2.00000 64 -13.4331 2.00000 65 -12.8746 2.00000 66 -12.8689 2.00000 67 -12.8114 2.00000 68 -12.8083 2.00000 69 -12.7319 2.00000 70 -12.7295 2.00000 71 -11.5092 2.00000 72 -11.5091 2.00000 73 -11.5022 2.00000 74 -11.4999 2.00000 75 -11.4701 2.00000 76 -11.4701 2.00000 77 -11.1795 2.00000 78 -11.1744 2.00000 79 -11.1544 2.00000 80 -11.1489 2.00000 81 -11.1479 2.00000 82 -11.1437 2.00000 83 -11.1243 2.00000 84 -11.1206 2.00000 85 -11.0954 2.00000 86 -11.0917 2.00000 87 -11.0665 2.00000 88 -11.0624 2.00000 89 -11.0432 2.00000 90 -11.0388 2.00000 91 -11.0368 2.00000 92 -11.0367 2.00000 93 -11.0271 2.00000 94 -11.0251 2.00000 95 -9.4907 2.00000 96 -9.3136 2.00000 97 -9.2840 2.00000 98 -9.1083 2.00000 99 -9.0578 2.00000 100 -8.8164 2.00000 101 -8.8106 2.00000 102 -8.6629 2.00000 103 -8.0905 2.00000 104 -7.9371 2.00000 105 -7.8567 2.00000 106 -7.7093 2.00000 107 -7.6961 2.00000 108 -7.6765 2.00000 109 -7.6484 2.00000 110 -7.6139 2.00000 111 -7.5891 2.00000 112 -7.5207 2.00000 113 -7.4793 2.00000 114 -7.4533 2.00000 115 -7.4414 2.00000 116 -7.4316 2.00000 117 -7.4006 2.00000 118 -7.3381 2.00000 119 -7.3268 2.00000 120 -7.2979 2.00000 121 -7.2491 2.00000 122 -7.1835 2.00000 123 -7.1657 2.00000 124 -7.0664 2.00000 125 -7.0308 2.00000 126 -6.9689 2.00000 127 -6.9608 2.00000 128 -6.8555 2.00000 129 -6.7943 2.00000 130 -6.7421 2.00000 131 -6.6557 2.00000 132 -6.6536 2.00000 133 -6.6408 2.00000 134 -6.5964 2.00000 135 -6.5677 2.00000 136 -6.5273 2.00000 137 -6.3771 2.00000 138 -6.3747 2.00000 139 -6.3352 2.00000 140 -6.2422 2.00000 141 -6.2182 2.00000 142 -6.1958 2.00000 143 -6.0966 2.00000 144 -6.0865 2.00000 145 -5.9357 2.00000 146 -5.9354 2.00000 147 -5.7464 2.00000 148 -5.7039 2.00000 149 -5.3580 2.00000 150 -5.3190 2.00000 151 -5.1837 2.00000 152 -5.1614 2.00000 153 -4.9498 2.00000 154 -4.8658 2.00000 155 -4.8606 2.00000 156 -4.8523 2.00000 157 -4.7756 2.00000 158 -4.6924 2.00000 159 -4.6389 2.00000 160 -4.5933 2.00000 161 -4.5856 2.00000 162 -4.5369 2.00000 163 -4.4470 2.00000 164 -4.4343 2.00000 165 -4.3348 2.00000 166 -4.3037 2.00000 167 -4.1402 2.00000 168 -4.1264 2.00000 169 -3.8302 2.00000 170 -3.7517 2.00000 171 -3.7389 2.00000 172 -3.7120 2.00000 173 -3.6558 2.00000 174 -3.6144 2.00000 175 -3.5430 2.00000 176 -3.4992 2.00000 177 -3.4808 2.00000 178 -3.4539 2.00000 179 -3.4268 2.00000 180 -3.3659 2.00000 181 -3.2762 2.00000 182 -3.2717 2.00000 183 -3.2442 2.00000 184 -3.2312 2.00000 185 -3.2160 2.00000 186 -3.1926 2.00000 187 -3.1880 2.00000 188 -3.1507 2.00000 189 -3.1331 2.00000 190 -3.1035 2.00000 191 -3.0767 2.00000 192 -2.9992 2.00000 193 -2.9849 2.00000 194 -2.9788 2.00000 195 -2.9109 2.00000 196 -2.8661 2.00000 197 -2.8331 2.00000 198 -2.8268 2.00000 199 -2.8215 2.00000 200 -2.7569 2.00000 201 -2.7446 2.00000 202 -2.6931 2.00000 203 -2.5824 2.00000 204 -2.5677 2.00000 205 -2.5565 2.00000 206 -2.5251 2.00000 207 -2.5209 2.00000 208 -2.5017 2.00000 209 -2.4007 2.00000 210 -2.3798 2.00000 211 -2.3268 2.00000 212 -2.2982 2.00000 213 -2.2707 2.00000 214 -2.2457 2.00000 215 -2.2304 2.00000 216 -2.2263 2.00000 217 -2.1564 2.00000 218 -2.1282 2.00000 219 -2.0847 2.00000 220 -2.0148 2.00000 221 -1.9630 2.00000 222 -1.9537 2.00000 223 -1.9084 2.00000 224 -1.7750 2.00000 225 -1.7749 2.00000 226 -1.7514 2.00000 227 -1.7407 2.00000 228 -1.7039 2.00000 229 -1.5924 2.00000 230 -1.5810 2.00000 231 -1.5528 2.00000 232 -1.5423 2.00000 233 -1.5071 2.00000 234 -1.4950 2.00000 235 -1.4099 2.00000 236 -1.3877 2.00000 237 -1.3388 2.00000 238 -1.2824 2.00000 239 -1.2660 2.00000 240 -1.2359 2.00000 241 -1.2201 2.00000 242 -1.2005 2.00000 243 -1.1957 2.00000 244 -1.1947 2.00000 245 -1.1487 2.00000 246 -1.1013 2.00000 247 -1.0948 2.00000 248 -1.0693 2.00000 249 -1.0611 2.00000 250 -1.0537 2.00000 251 -1.0479 2.00000 252 -0.9795 2.00000 253 -0.9782 2.00000 254 -0.9571 2.00000 255 -0.9505 2.00000 256 -0.9220 2.00000 257 -0.9149 2.00000 258 -0.8862 2.00000 259 -0.8804 2.00000 260 -0.8697 2.00000 261 -0.8552 2.00000 262 -0.8550 2.00000 263 -0.8425 2.00000 264 -0.8251 2.00000 265 -0.8128 2.00000 266 -0.8120 2.00000 267 -0.7457 2.00000 268 -0.7327 2.00000 269 -0.7096 2.00000 270 -0.7087 2.00000 271 -0.6640 2.00000 272 -0.6504 2.00000 273 -0.6458 2.00000 274 -0.6455 2.00000 275 -0.5713 2.00000 276 -0.5549 2.00000 277 -0.5378 2.00000 278 -0.5350 2.00000 279 -0.3647 2.00000 280 -0.3491 2.00000 281 4.6555 0.00000 282 5.7874 0.00000 283 6.0038 0.00000 284 6.2861 0.00000 285 6.4034 0.00000 286 6.5963 0.00000 287 6.6350 0.00000 288 6.7257 0.00000 289 6.8810 0.00000 290 6.9338 0.00000 291 7.0827 0.00000 292 7.1407 0.00000 293 7.1475 0.00000 294 7.2197 0.00000 295 7.3179 0.00000 296 7.3234 0.00000 297 7.3742 0.00000 298 7.4156 0.00000 299 7.6143 0.00000 300 7.6632 0.00000 301 7.6724 0.00000 302 7.6994 0.00000 303 7.7788 0.00000 304 7.7802 0.00000 305 7.7869 0.00000 306 7.8133 0.00000 307 7.8293 0.00000 308 7.9093 0.00000 309 7.9376 0.00000 310 7.9942 0.00000 311 8.0137 0.00000 312 8.0215 0.00000 313 8.0320 0.00000 314 8.0861 0.00000 315 8.1377 0.00000 316 8.1480 0.00000 317 8.1520 0.00000 318 8.1766 0.00000 319 8.2105 0.00000 320 8.2697 0.00000 321 8.2700 0.00000 322 8.2828 0.00000 323 8.3368 0.00000 324 8.4292 0.00000 325 8.4305 0.00000 326 8.4390 0.00000 327 8.4734 0.00000 328 8.4978 0.00000 329 8.5276 0.00000 330 8.6125 0.00000 331 8.6691 0.00000 332 8.6834 0.00000 333 8.6848 0.00000 334 8.6925 0.00000 335 8.7469 0.00000 336 8.7682 0.00000 337 8.7987 0.00000 338 8.8004 0.00000 339 8.9266 0.00000 340 8.9323 0.00000 341 8.9359 0.00000 342 8.9579 0.00000 343 8.9884 0.00000 344 9.0090 0.00000 345 9.0418 0.00000 346 9.0478 0.00000 347 9.1213 0.00000 348 9.1639 0.00000 349 9.1806 0.00000 350 9.2062 0.00000 351 9.2250 0.00000 352 9.2628 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9964 2.00000 2 -27.9964 2.00000 3 -27.6398 2.00000 4 -27.6398 2.00000 5 -27.5457 2.00000 6 -27.5457 2.00000 7 -27.5393 2.00000 8 -27.5393 2.00000 9 -23.4817 2.00000 10 -23.4738 2.00000 11 -23.4143 2.00000 12 -23.4094 2.00000 13 -23.1123 2.00000 14 -23.1058 2.00000 15 -23.0517 2.00000 16 -23.0480 2.00000 17 -20.0222 2.00000 18 -19.9922 2.00000 19 -19.9513 2.00000 20 -19.9165 2.00000 21 -19.7825 2.00000 22 -19.7621 2.00000 23 -19.7362 2.00000 24 -19.7340 2.00000 25 -19.6940 2.00000 26 -19.6659 2.00000 27 -19.6339 2.00000 28 -19.6334 2.00000 29 -19.5559 2.00000 30 -19.5504 2.00000 31 -19.5451 2.00000 32 -19.5337 2.00000 33 -19.5278 2.00000 34 -19.5008 2.00000 35 -19.4891 2.00000 36 -19.4876 2.00000 37 -19.3118 2.00000 38 -19.2870 2.00000 39 -19.2411 2.00000 40 -19.2319 2.00000 41 -19.2242 2.00000 42 -19.2165 2.00000 43 -19.1920 2.00000 44 -19.1868 2.00000 45 -19.1814 2.00000 46 -19.1779 2.00000 47 -19.1199 2.00000 48 -19.1173 2.00000 49 -19.0872 2.00000 50 -19.0669 2.00000 51 -18.9560 2.00000 52 -18.9193 2.00000 53 -18.9168 2.00000 54 -18.9098 2.00000 55 -18.8726 2.00000 56 -18.8550 2.00000 57 -18.8543 2.00000 58 -18.8523 2.00000 59 -18.8143 2.00000 60 -18.7946 2.00000 61 -18.7584 2.00000 62 -18.7351 2.00000 63 -13.4338 2.00000 64 -13.4337 2.00000 65 -12.8721 2.00000 66 -12.8714 2.00000 67 -12.8102 2.00000 68 -12.8096 2.00000 69 -12.7308 2.00000 70 -12.7303 2.00000 71 -11.5095 2.00000 72 -11.5090 2.00000 73 -11.5015 2.00000 74 -11.5006 2.00000 75 -11.4702 2.00000 76 -11.4700 2.00000 77 -11.1773 2.00000 78 -11.1771 2.00000 79 -11.1543 2.00000 80 -11.1541 2.00000 81 -11.1424 2.00000 82 -11.1423 2.00000 83 -11.1238 2.00000 84 -11.1235 2.00000 85 -11.0932 2.00000 86 -11.0931 2.00000 87 -11.0644 2.00000 88 -11.0644 2.00000 89 -11.0415 2.00000 90 -11.0411 2.00000 91 -11.0370 2.00000 92 -11.0368 2.00000 93 -11.0260 2.00000 94 -11.0260 2.00000 95 -9.4817 2.00000 96 -9.3346 2.00000 97 -9.2711 2.00000 98 -9.1375 2.00000 99 -9.0040 2.00000 100 -8.8680 2.00000 101 -8.7833 2.00000 102 -8.6658 2.00000 103 -8.0771 2.00000 104 -7.9618 2.00000 105 -7.8587 2.00000 106 -7.6963 2.00000 107 -7.6955 2.00000 108 -7.6746 2.00000 109 -7.6397 2.00000 110 -7.6324 2.00000 111 -7.5591 2.00000 112 -7.5474 2.00000 113 -7.4820 2.00000 114 -7.4377 2.00000 115 -7.4269 2.00000 116 -7.4245 2.00000 117 -7.3797 2.00000 118 -7.3724 2.00000 119 -7.3159 2.00000 120 -7.3059 2.00000 121 -7.2381 2.00000 122 -7.1821 2.00000 123 -7.1552 2.00000 124 -7.0891 2.00000 125 -7.0197 2.00000 126 -6.9938 2.00000 127 -6.9698 2.00000 128 -6.9289 2.00000 129 -6.7469 2.00000 130 -6.7157 2.00000 131 -6.6814 2.00000 132 -6.6511 2.00000 133 -6.6147 2.00000 134 -6.5732 2.00000 135 -6.5626 2.00000 136 -6.5258 2.00000 137 -6.4240 2.00000 138 -6.3464 2.00000 139 -6.3448 2.00000 140 -6.2366 2.00000 141 -6.2285 2.00000 142 -6.1964 2.00000 143 -6.0913 2.00000 144 -6.0890 2.00000 145 -5.9437 2.00000 146 -5.9257 2.00000 147 -5.7370 2.00000 148 -5.7133 2.00000 149 -5.3468 2.00000 150 -5.3263 2.00000 151 -5.2064 2.00000 152 -5.1574 2.00000 153 -4.9176 2.00000 154 -4.9028 2.00000 155 -4.8487 2.00000 156 -4.7996 2.00000 157 -4.7691 2.00000 158 -4.7356 2.00000 159 -4.6132 2.00000 160 -4.5943 2.00000 161 -4.5800 2.00000 162 -4.5608 2.00000 163 -4.4441 2.00000 164 -4.4339 2.00000 165 -4.3300 2.00000 166 -4.3269 2.00000 167 -4.1487 2.00000 168 -4.1215 2.00000 169 -3.8407 2.00000 170 -3.7665 2.00000 171 -3.7188 2.00000 172 -3.7080 2.00000 173 -3.6471 2.00000 174 -3.6199 2.00000 175 -3.5625 2.00000 176 -3.5214 2.00000 177 -3.4669 2.00000 178 -3.4595 2.00000 179 -3.4181 2.00000 180 -3.3846 2.00000 181 -3.2752 2.00000 182 -3.2492 2.00000 183 -3.2360 2.00000 184 -3.2251 2.00000 185 -3.1992 2.00000 186 -3.1815 2.00000 187 -3.1743 2.00000 188 -3.1720 2.00000 189 -3.1391 2.00000 190 -3.1023 2.00000 191 -3.0785 2.00000 192 -2.9956 2.00000 193 -2.9881 2.00000 194 -2.9594 2.00000 195 -2.9278 2.00000 196 -2.8881 2.00000 197 -2.8735 2.00000 198 -2.8243 2.00000 199 -2.7957 2.00000 200 -2.7376 2.00000 201 -2.7176 2.00000 202 -2.7049 2.00000 203 -2.5728 2.00000 204 -2.5610 2.00000 205 -2.5470 2.00000 206 -2.5325 2.00000 207 -2.5231 2.00000 208 -2.5072 2.00000 209 -2.4120 2.00000 210 -2.3753 2.00000 211 -2.3128 2.00000 212 -2.3105 2.00000 213 -2.2643 2.00000 214 -2.2527 2.00000 215 -2.2174 2.00000 216 -2.2112 2.00000 217 -2.1646 2.00000 218 -2.1343 2.00000 219 -2.1196 2.00000 220 -2.0005 2.00000 221 -1.9725 2.00000 222 -1.9479 2.00000 223 -1.8981 2.00000 224 -1.7849 2.00000 225 -1.7815 2.00000 226 -1.7489 2.00000 227 -1.7305 2.00000 228 -1.7199 2.00000 229 -1.5882 2.00000 230 -1.5856 2.00000 231 -1.5392 2.00000 232 -1.5348 2.00000 233 -1.5178 2.00000 234 -1.4645 2.00000 235 -1.4105 2.00000 236 -1.4015 2.00000 237 -1.3384 2.00000 238 -1.2833 2.00000 239 -1.2787 2.00000 240 -1.2276 2.00000 241 -1.2264 2.00000 242 -1.2021 2.00000 243 -1.1920 2.00000 244 -1.1764 2.00000 245 -1.1414 2.00000 246 -1.1217 2.00000 247 -1.1026 2.00000 248 -1.0905 2.00000 249 -1.0582 2.00000 250 -1.0306 2.00000 251 -1.0238 2.00000 252 -1.0170 2.00000 253 -0.9886 2.00000 254 -0.9644 2.00000 255 -0.9366 2.00000 256 -0.9257 2.00000 257 -0.9252 2.00000 258 -0.8986 2.00000 259 -0.8940 2.00000 260 -0.8675 2.00000 261 -0.8633 2.00000 262 -0.8241 2.00000 263 -0.8240 2.00000 264 -0.8035 2.00000 265 -0.7947 2.00000 266 -0.7806 2.00000 267 -0.7720 2.00000 268 -0.7392 2.00000 269 -0.7212 2.00000 270 -0.7207 2.00000 271 -0.6817 2.00000 272 -0.6550 2.00000 273 -0.6534 2.00000 274 -0.6372 2.00000 275 -0.5757 2.00000 276 -0.5636 2.00000 277 -0.5590 2.00000 278 -0.4797 2.00000 279 -0.3734 2.00000 280 -0.3614 2.00000 281 5.0035 0.00000 282 5.1825 0.00000 283 6.1062 0.00000 284 6.1879 0.00000 285 6.4206 0.00000 286 6.6083 0.00000 287 6.6475 0.00000 288 6.7892 0.00000 289 6.9336 0.00000 290 7.0441 0.00000 291 7.1117 0.00000 292 7.2044 0.00000 293 7.2819 0.00000 294 7.2944 0.00000 295 7.3175 0.00000 296 7.3683 0.00000 297 7.3914 0.00000 298 7.4961 0.00000 299 7.5615 0.00000 300 7.5660 0.00000 301 7.6312 0.00000 302 7.6350 0.00000 303 7.7174 0.00000 304 7.7724 0.00000 305 7.7744 0.00000 306 7.8054 0.00000 307 7.8831 0.00000 308 7.9130 0.00000 309 7.9138 0.00000 310 7.9573 0.00000 311 7.9657 0.00000 312 8.0056 0.00000 313 8.0365 0.00000 314 8.0488 0.00000 315 8.0867 0.00000 316 8.0956 0.00000 317 8.1429 0.00000 318 8.2002 0.00000 319 8.2161 0.00000 320 8.2536 0.00000 321 8.3075 0.00000 322 8.3164 0.00000 323 8.3574 0.00000 324 8.3974 0.00000 325 8.4424 0.00000 326 8.4592 0.00000 327 8.4859 0.00000 328 8.4910 0.00000 329 8.5280 0.00000 330 8.5435 0.00000 331 8.5820 0.00000 332 8.6417 0.00000 333 8.6543 0.00000 334 8.7181 0.00000 335 8.7334 0.00000 336 8.8025 0.00000 337 8.8072 0.00000 338 8.8488 0.00000 339 8.8682 0.00000 340 8.9418 0.00000 341 8.9511 0.00000 342 8.9842 0.00000 343 8.9850 0.00000 344 9.0150 0.00000 345 9.0287 0.00000 346 9.0396 0.00000 347 9.1376 0.00000 348 9.1803 0.00000 349 9.1963 0.00000 350 9.2096 0.00000 351 9.2210 0.00000 352 9.2627 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9964 2.00000 2 -27.9964 2.00000 3 -27.6399 2.00000 4 -27.6398 2.00000 5 -27.5457 2.00000 6 -27.5457 2.00000 7 -27.5394 2.00000 8 -27.5393 2.00000 9 -23.4809 2.00000 10 -23.4746 2.00000 11 -23.4152 2.00000 12 -23.4086 2.00000 13 -23.1129 2.00000 14 -23.1052 2.00000 15 -23.0512 2.00000 16 -23.0486 2.00000 17 -20.0228 2.00000 18 -19.9915 2.00000 19 -19.9515 2.00000 20 -19.9162 2.00000 21 -19.7803 2.00000 22 -19.7623 2.00000 23 -19.7377 2.00000 24 -19.7350 2.00000 25 -19.6944 2.00000 26 -19.6645 2.00000 27 -19.6359 2.00000 28 -19.6340 2.00000 29 -19.5538 2.00000 30 -19.5516 2.00000 31 -19.5496 2.00000 32 -19.5318 2.00000 33 -19.5240 2.00000 34 -19.5035 2.00000 35 -19.4893 2.00000 36 -19.4862 2.00000 37 -19.3079 2.00000 38 -19.2893 2.00000 39 -19.2468 2.00000 40 -19.2271 2.00000 41 -19.2265 2.00000 42 -19.2177 2.00000 43 -19.1944 2.00000 44 -19.1846 2.00000 45 -19.1795 2.00000 46 -19.1789 2.00000 47 -19.1216 2.00000 48 -19.1115 2.00000 49 -19.0830 2.00000 50 -19.0737 2.00000 51 -18.9563 2.00000 52 -18.9185 2.00000 53 -18.9171 2.00000 54 -18.9107 2.00000 55 -18.8732 2.00000 56 -18.8539 2.00000 57 -18.8537 2.00000 58 -18.8529 2.00000 59 -18.8143 2.00000 60 -18.7946 2.00000 61 -18.7586 2.00000 62 -18.7352 2.00000 63 -13.4346 2.00000 64 -13.4330 2.00000 65 -12.8743 2.00000 66 -12.8694 2.00000 67 -12.8107 2.00000 68 -12.8086 2.00000 69 -12.7322 2.00000 70 -12.7289 2.00000 71 -11.5098 2.00000 72 -11.5088 2.00000 73 -11.5014 2.00000 74 -11.5008 2.00000 75 -11.4702 2.00000 76 -11.4700 2.00000 77 -11.1792 2.00000 78 -11.1746 2.00000 79 -11.1539 2.00000 80 -11.1498 2.00000 81 -11.1486 2.00000 82 -11.1431 2.00000 83 -11.1251 2.00000 84 -11.1201 2.00000 85 -11.0949 2.00000 86 -11.0927 2.00000 87 -11.0668 2.00000 88 -11.0621 2.00000 89 -11.0437 2.00000 90 -11.0382 2.00000 91 -11.0376 2.00000 92 -11.0362 2.00000 93 -11.0271 2.00000 94 -11.0252 2.00000 95 -9.4901 2.00000 96 -9.3080 2.00000 97 -9.2752 2.00000 98 -9.1238 2.00000 99 -9.0301 2.00000 100 -8.8548 2.00000 101 -8.8457 2.00000 102 -8.6115 2.00000 103 -8.0822 2.00000 104 -7.9506 2.00000 105 -7.8640 2.00000 106 -7.7274 2.00000 107 -7.6915 2.00000 108 -7.6721 2.00000 109 -7.6400 2.00000 110 -7.6148 2.00000 111 -7.6105 2.00000 112 -7.4911 2.00000 113 -7.4552 2.00000 114 -7.4506 2.00000 115 -7.4341 2.00000 116 -7.4233 2.00000 117 -7.3889 2.00000 118 -7.3492 2.00000 119 -7.3131 2.00000 120 -7.2943 2.00000 121 -7.2367 2.00000 122 -7.2123 2.00000 123 -7.1955 2.00000 124 -7.0897 2.00000 125 -7.0239 2.00000 126 -6.9707 2.00000 127 -6.9543 2.00000 128 -6.8873 2.00000 129 -6.8245 2.00000 130 -6.7492 2.00000 131 -6.6428 2.00000 132 -6.6337 2.00000 133 -6.6142 2.00000 134 -6.5665 2.00000 135 -6.5406 2.00000 136 -6.5405 2.00000 137 -6.4213 2.00000 138 -6.3687 2.00000 139 -6.3425 2.00000 140 -6.2332 2.00000 141 -6.2261 2.00000 142 -6.1899 2.00000 143 -6.1005 2.00000 144 -6.0831 2.00000 145 -5.9540 2.00000 146 -5.9135 2.00000 147 -5.7279 2.00000 148 -5.7227 2.00000 149 -5.3756 2.00000 150 -5.2781 2.00000 151 -5.2295 2.00000 152 -5.1540 2.00000 153 -4.9461 2.00000 154 -4.8987 2.00000 155 -4.8115 2.00000 156 -4.7954 2.00000 157 -4.7867 2.00000 158 -4.6890 2.00000 159 -4.6641 2.00000 160 -4.5805 2.00000 161 -4.5669 2.00000 162 -4.5586 2.00000 163 -4.5127 2.00000 164 -4.3764 2.00000 165 -4.3438 2.00000 166 -4.3330 2.00000 167 -4.1539 2.00000 168 -4.1162 2.00000 169 -3.8557 2.00000 170 -3.7426 2.00000 171 -3.7391 2.00000 172 -3.7011 2.00000 173 -3.6494 2.00000 174 -3.6397 2.00000 175 -3.5240 2.00000 176 -3.5118 2.00000 177 -3.4966 2.00000 178 -3.4324 2.00000 179 -3.4121 2.00000 180 -3.4060 2.00000 181 -3.2945 2.00000 182 -3.2716 2.00000 183 -3.2385 2.00000 184 -3.2198 2.00000 185 -3.2000 2.00000 186 -3.1759 2.00000 187 -3.1743 2.00000 188 -3.1604 2.00000 189 -3.1093 2.00000 190 -3.1012 2.00000 191 -3.0860 2.00000 192 -3.0211 2.00000 193 -3.0047 2.00000 194 -2.9450 2.00000 195 -2.9122 2.00000 196 -2.8818 2.00000 197 -2.8566 2.00000 198 -2.8118 2.00000 199 -2.7915 2.00000 200 -2.7382 2.00000 201 -2.7300 2.00000 202 -2.6852 2.00000 203 -2.5831 2.00000 204 -2.5700 2.00000 205 -2.5537 2.00000 206 -2.5405 2.00000 207 -2.5212 2.00000 208 -2.4899 2.00000 209 -2.4242 2.00000 210 -2.3737 2.00000 211 -2.3311 2.00000 212 -2.2756 2.00000 213 -2.2722 2.00000 214 -2.2654 2.00000 215 -2.2063 2.00000 216 -2.2031 2.00000 217 -2.1996 2.00000 218 -2.1112 2.00000 219 -2.0761 2.00000 220 -2.0282 2.00000 221 -1.9581 2.00000 222 -1.9577 2.00000 223 -1.9111 2.00000 224 -1.7963 2.00000 225 -1.7722 2.00000 226 -1.7696 2.00000 227 -1.7484 2.00000 228 -1.7059 2.00000 229 -1.5938 2.00000 230 -1.5704 2.00000 231 -1.5433 2.00000 232 -1.5235 2.00000 233 -1.5232 2.00000 234 -1.4585 2.00000 235 -1.4081 2.00000 236 -1.3962 2.00000 237 -1.3509 2.00000 238 -1.2798 2.00000 239 -1.2701 2.00000 240 -1.2612 2.00000 241 -1.2367 2.00000 242 -1.2046 2.00000 243 -1.1841 2.00000 244 -1.1809 2.00000 245 -1.1403 2.00000 246 -1.1238 2.00000 247 -1.0836 2.00000 248 -1.0746 2.00000 249 -1.0697 2.00000 250 -1.0494 2.00000 251 -1.0209 2.00000 252 -1.0036 2.00000 253 -0.9648 2.00000 254 -0.9629 2.00000 255 -0.9512 2.00000 256 -0.9153 2.00000 257 -0.9124 2.00000 258 -0.8967 2.00000 259 -0.8935 2.00000 260 -0.8885 2.00000 261 -0.8759 2.00000 262 -0.8391 2.00000 263 -0.8390 2.00000 264 -0.8084 2.00000 265 -0.7918 2.00000 266 -0.7730 2.00000 267 -0.7721 2.00000 268 -0.7170 2.00000 269 -0.7130 2.00000 270 -0.6992 2.00000 271 -0.6855 2.00000 272 -0.6764 2.00000 273 -0.6534 2.00000 274 -0.6378 2.00000 275 -0.5860 2.00000 276 -0.5627 2.00000 277 -0.5590 2.00000 278 -0.4883 2.00000 279 -0.3697 2.00000 280 -0.3524 2.00000 281 5.1843 0.00000 282 5.3999 0.00000 283 5.4513 0.00000 284 5.9816 0.00000 285 6.5480 0.00000 286 6.6638 0.00000 287 6.8781 0.00000 288 6.9495 0.00000 289 6.9532 0.00000 290 7.1093 0.00000 291 7.1226 0.00000 292 7.1422 0.00000 293 7.2738 0.00000 294 7.3531 0.00000 295 7.3710 0.00000 296 7.3835 0.00000 297 7.4084 0.00000 298 7.4551 0.00000 299 7.4567 0.00000 300 7.5435 0.00000 301 7.5750 0.00000 302 7.7343 0.00000 303 7.7465 0.00000 304 7.7624 0.00000 305 7.7846 0.00000 306 7.8394 0.00000 307 7.8426 0.00000 308 7.9112 0.00000 309 7.9220 0.00000 310 7.9454 0.00000 311 7.9758 0.00000 312 7.9839 0.00000 313 8.0355 0.00000 314 8.0571 0.00000 315 8.0740 0.00000 316 8.0868 0.00000 317 8.1441 0.00000 318 8.1451 0.00000 319 8.1849 0.00000 320 8.2452 0.00000 321 8.2471 0.00000 322 8.2611 0.00000 323 8.4030 0.00000 324 8.4187 0.00000 325 8.4351 0.00000 326 8.4543 0.00000 327 8.4874 0.00000 328 8.5011 0.00000 329 8.5782 0.00000 330 8.5839 0.00000 331 8.6290 0.00000 332 8.6828 0.00000 333 8.6955 0.00000 334 8.7449 0.00000 335 8.7525 0.00000 336 8.7841 0.00000 337 8.7966 0.00000 338 8.8074 0.00000 339 8.8236 0.00000 340 8.8438 0.00000 341 8.9018 0.00000 342 8.9061 0.00000 343 8.9263 0.00000 344 9.0396 0.00000 345 9.0556 0.00000 346 9.0557 0.00000 347 9.0571 0.00000 348 9.0991 0.00000 349 9.1371 0.00000 350 9.2153 0.00000 351 9.2387 0.00000 352 9.2409 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9964 2.00000 2 -27.9964 2.00000 3 -27.6399 2.00000 4 -27.6398 2.00000 5 -27.5457 2.00000 6 -27.5457 2.00000 7 -27.5394 2.00000 8 -27.5393 2.00000 9 -23.4822 2.00000 10 -23.4727 2.00000 11 -23.4133 2.00000 12 -23.4101 2.00000 13 -23.1121 2.00000 14 -23.1066 2.00000 15 -23.0523 2.00000 16 -23.0476 2.00000 17 -20.0299 2.00000 18 -20.0008 2.00000 19 -19.9450 2.00000 20 -19.9066 2.00000 21 -19.7789 2.00000 22 -19.7701 2.00000 23 -19.7322 2.00000 24 -19.7305 2.00000 25 -19.6874 2.00000 26 -19.6723 2.00000 27 -19.6337 2.00000 28 -19.6304 2.00000 29 -19.5593 2.00000 30 -19.5508 2.00000 31 -19.5477 2.00000 32 -19.5468 2.00000 33 -19.5270 2.00000 34 -19.4936 2.00000 35 -19.4866 2.00000 36 -19.4796 2.00000 37 -19.3110 2.00000 38 -19.2835 2.00000 39 -19.2366 2.00000 40 -19.2364 2.00000 41 -19.2219 2.00000 42 -19.2148 2.00000 43 -19.1912 2.00000 44 -19.1901 2.00000 45 -19.1827 2.00000 46 -19.1666 2.00000 47 -19.1211 2.00000 48 -19.1129 2.00000 49 -19.1021 2.00000 50 -19.0663 2.00000 51 -18.9554 2.00000 52 -18.9217 2.00000 53 -18.9173 2.00000 54 -18.9121 2.00000 55 -18.8722 2.00000 56 -18.8559 2.00000 57 -18.8555 2.00000 58 -18.8554 2.00000 59 -18.8136 2.00000 60 -18.7938 2.00000 61 -18.7582 2.00000 62 -18.7350 2.00000 63 -13.4369 2.00000 64 -13.4364 2.00000 65 -12.8765 2.00000 66 -12.8713 2.00000 67 -12.8015 2.00000 68 -12.8005 2.00000 69 -12.7325 2.00000 70 -12.7282 2.00000 71 -11.5102 2.00000 72 -11.5096 2.00000 73 -11.5023 2.00000 74 -11.5004 2.00000 75 -11.4734 2.00000 76 -11.4728 2.00000 77 -11.1799 2.00000 78 -11.1750 2.00000 79 -11.1549 2.00000 80 -11.1491 2.00000 81 -11.1477 2.00000 82 -11.1436 2.00000 83 -11.1259 2.00000 84 -11.1214 2.00000 85 -11.0952 2.00000 86 -11.0916 2.00000 87 -11.0668 2.00000 88 -11.0622 2.00000 89 -11.0423 2.00000 90 -11.0390 2.00000 91 -11.0384 2.00000 92 -11.0367 2.00000 93 -11.0274 2.00000 94 -11.0247 2.00000 95 -9.4524 2.00000 96 -9.2609 2.00000 97 -9.2427 2.00000 98 -9.0870 2.00000 99 -9.0590 2.00000 100 -8.8840 2.00000 101 -8.8804 2.00000 102 -8.7216 2.00000 103 -8.0535 2.00000 104 -7.9828 2.00000 105 -7.9166 2.00000 106 -7.7061 2.00000 107 -7.6999 2.00000 108 -7.6801 2.00000 109 -7.6468 2.00000 110 -7.6095 2.00000 111 -7.5928 2.00000 112 -7.5076 2.00000 113 -7.4925 2.00000 114 -7.4500 2.00000 115 -7.4367 2.00000 116 -7.4152 2.00000 117 -7.3945 2.00000 118 -7.3353 2.00000 119 -7.3049 2.00000 120 -7.2819 2.00000 121 -7.2818 2.00000 122 -7.1906 2.00000 123 -7.1393 2.00000 124 -7.0868 2.00000 125 -7.0351 2.00000 126 -6.9311 2.00000 127 -6.9132 2.00000 128 -6.9039 2.00000 129 -6.7485 2.00000 130 -6.7303 2.00000 131 -6.6794 2.00000 132 -6.6526 2.00000 133 -6.5934 2.00000 134 -6.5886 2.00000 135 -6.5594 2.00000 136 -6.5148 2.00000 137 -6.4032 2.00000 138 -6.3425 2.00000 139 -6.2823 2.00000 140 -6.2779 2.00000 141 -6.2688 2.00000 142 -6.1611 2.00000 143 -6.1324 2.00000 144 -6.1305 2.00000 145 -5.9442 2.00000 146 -5.9251 2.00000 147 -5.7429 2.00000 148 -5.7005 2.00000 149 -5.3647 2.00000 150 -5.2904 2.00000 151 -5.1629 2.00000 152 -5.1397 2.00000 153 -4.9840 2.00000 154 -4.8846 2.00000 155 -4.8395 2.00000 156 -4.8188 2.00000 157 -4.7973 2.00000 158 -4.6742 2.00000 159 -4.6589 2.00000 160 -4.6152 2.00000 161 -4.5877 2.00000 162 -4.5685 2.00000 163 -4.4719 2.00000 164 -4.3709 2.00000 165 -4.3121 2.00000 166 -4.2734 2.00000 167 -4.2295 2.00000 168 -4.2021 2.00000 169 -3.8185 2.00000 170 -3.8111 2.00000 171 -3.7773 2.00000 172 -3.6677 2.00000 173 -3.6102 2.00000 174 -3.5805 2.00000 175 -3.5146 2.00000 176 -3.4694 2.00000 177 -3.4042 2.00000 178 -3.3659 2.00000 179 -3.3591 2.00000 180 -3.3088 2.00000 181 -3.2965 2.00000 182 -3.2736 2.00000 183 -3.2117 2.00000 184 -3.2011 2.00000 185 -3.1995 2.00000 186 -3.1929 2.00000 187 -3.1540 2.00000 188 -3.1521 2.00000 189 -3.1311 2.00000 190 -3.1226 2.00000 191 -3.0753 2.00000 192 -3.0489 2.00000 193 -3.0469 2.00000 194 -2.9778 2.00000 195 -2.9437 2.00000 196 -2.9226 2.00000 197 -2.8922 2.00000 198 -2.8706 2.00000 199 -2.8105 2.00000 200 -2.7721 2.00000 201 -2.7473 2.00000 202 -2.6688 2.00000 203 -2.6265 2.00000 204 -2.6093 2.00000 205 -2.6069 2.00000 206 -2.5984 2.00000 207 -2.5322 2.00000 208 -2.5186 2.00000 209 -2.3962 2.00000 210 -2.3831 2.00000 211 -2.3295 2.00000 212 -2.3190 2.00000 213 -2.2440 2.00000 214 -2.2415 2.00000 215 -2.2045 2.00000 216 -2.1881 2.00000 217 -2.1489 2.00000 218 -2.0351 2.00000 219 -2.0149 2.00000 220 -2.0081 2.00000 221 -1.9611 2.00000 222 -1.9484 2.00000 223 -1.8677 2.00000 224 -1.7854 2.00000 225 -1.7596 2.00000 226 -1.7547 2.00000 227 -1.7490 2.00000 228 -1.7427 2.00000 229 -1.5636 2.00000 230 -1.5596 2.00000 231 -1.5402 2.00000 232 -1.5390 2.00000 233 -1.5167 2.00000 234 -1.4834 2.00000 235 -1.4325 2.00000 236 -1.4094 2.00000 237 -1.3398 2.00000 238 -1.3090 2.00000 239 -1.2758 2.00000 240 -1.2358 2.00000 241 -1.2084 2.00000 242 -1.1974 2.00000 243 -1.1857 2.00000 244 -1.1848 2.00000 245 -1.1516 2.00000 246 -1.1190 2.00000 247 -1.0877 2.00000 248 -1.0699 2.00000 249 -1.0519 2.00000 250 -1.0399 2.00000 251 -1.0072 2.00000 252 -1.0022 2.00000 253 -0.9782 2.00000 254 -0.9473 2.00000 255 -0.9410 2.00000 256 -0.9320 2.00000 257 -0.9158 2.00000 258 -0.9136 2.00000 259 -0.8997 2.00000 260 -0.8974 2.00000 261 -0.8653 2.00000 262 -0.8643 2.00000 263 -0.8495 2.00000 264 -0.8299 2.00000 265 -0.8119 2.00000 266 -0.7930 2.00000 267 -0.7514 2.00000 268 -0.7512 2.00000 269 -0.7369 2.00000 270 -0.7246 2.00000 271 -0.7238 2.00000 272 -0.6601 2.00000 273 -0.6494 2.00000 274 -0.6452 2.00000 275 -0.5731 2.00000 276 -0.5622 2.00000 277 -0.5530 2.00000 278 -0.5290 2.00000 279 -0.3681 2.00000 280 -0.3414 2.00000 281 5.2212 0.00000 282 5.4700 0.00000 283 6.2267 0.00000 284 6.2304 0.00000 285 6.3545 0.00000 286 6.4411 0.00000 287 6.5664 0.00000 288 6.7791 0.00000 289 6.8002 0.00000 290 6.8829 0.00000 291 7.0311 0.00000 292 7.0694 0.00000 293 7.1266 0.00000 294 7.1446 0.00000 295 7.2713 0.00000 296 7.3266 0.00000 297 7.3331 0.00000 298 7.3577 0.00000 299 7.3748 0.00000 300 7.6068 0.00000 301 7.6181 0.00000 302 7.6359 0.00000 303 7.7349 0.00000 304 7.7694 0.00000 305 7.7813 0.00000 306 7.8336 0.00000 307 7.8759 0.00000 308 7.9332 0.00000 309 7.9592 0.00000 310 8.0384 0.00000 311 8.0411 0.00000 312 8.0567 0.00000 313 8.0816 0.00000 314 8.0840 0.00000 315 8.1208 0.00000 316 8.1765 0.00000 317 8.2261 0.00000 318 8.2471 0.00000 319 8.2477 0.00000 320 8.2904 0.00000 321 8.3268 0.00000 322 8.3898 0.00000 323 8.3987 0.00000 324 8.4159 0.00000 325 8.4972 0.00000 326 8.5240 0.00000 327 8.5398 0.00000 328 8.5511 0.00000 329 8.5533 0.00000 330 8.5838 0.00000 331 8.5942 0.00000 332 8.7507 0.00000 333 8.7618 0.00000 334 8.7625 0.00000 335 8.7947 0.00000 336 8.7970 0.00000 337 8.8331 0.00000 338 8.8831 0.00000 339 8.8836 0.00000 340 8.9089 0.00000 341 8.9156 0.00000 342 8.9341 0.00000 343 8.9844 0.00000 344 8.9952 0.00000 345 9.0665 0.00000 346 9.0902 0.00000 347 9.1031 0.00000 348 9.1270 0.00000 349 9.1338 0.00000 350 9.1381 0.00000 351 9.2399 0.00000 352 9.2804 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9964 2.00000 2 -27.9964 2.00000 3 -27.6398 2.00000 4 -27.6398 2.00000 5 -27.5457 2.00000 6 -27.5457 2.00000 7 -27.5394 2.00000 8 -27.5394 2.00000 9 -23.4815 2.00000 10 -23.4735 2.00000 11 -23.4142 2.00000 12 -23.4092 2.00000 13 -23.1127 2.00000 14 -23.1061 2.00000 15 -23.0518 2.00000 16 -23.0482 2.00000 17 -20.0298 2.00000 18 -20.0012 2.00000 19 -19.9450 2.00000 20 -19.9072 2.00000 21 -19.7767 2.00000 22 -19.7692 2.00000 23 -19.7338 2.00000 24 -19.7328 2.00000 25 -19.6859 2.00000 26 -19.6729 2.00000 27 -19.6336 2.00000 28 -19.6322 2.00000 29 -19.5602 2.00000 30 -19.5529 2.00000 31 -19.5476 2.00000 32 -19.5445 2.00000 33 -19.5259 2.00000 34 -19.4935 2.00000 35 -19.4903 2.00000 36 -19.4767 2.00000 37 -19.3075 2.00000 38 -19.2866 2.00000 39 -19.2410 2.00000 40 -19.2317 2.00000 41 -19.2233 2.00000 42 -19.2161 2.00000 43 -19.1935 2.00000 44 -19.1881 2.00000 45 -19.1817 2.00000 46 -19.1688 2.00000 47 -19.1173 2.00000 48 -19.1155 2.00000 49 -19.0947 2.00000 50 -19.0718 2.00000 51 -18.9568 2.00000 52 -18.9218 2.00000 53 -18.9164 2.00000 54 -18.9124 2.00000 55 -18.8728 2.00000 56 -18.8565 2.00000 57 -18.8555 2.00000 58 -18.8539 2.00000 59 -18.8137 2.00000 60 -18.7939 2.00000 61 -18.7583 2.00000 62 -18.7352 2.00000 63 -13.4369 2.00000 64 -13.4365 2.00000 65 -12.8742 2.00000 66 -12.8738 2.00000 67 -12.8013 2.00000 68 -12.8006 2.00000 69 -12.7303 2.00000 70 -12.7301 2.00000 71 -11.5103 2.00000 72 -11.5099 2.00000 73 -11.5017 2.00000 74 -11.5009 2.00000 75 -11.4732 2.00000 76 -11.4729 2.00000 77 -11.1778 2.00000 78 -11.1777 2.00000 79 -11.1544 2.00000 80 -11.1541 2.00000 81 -11.1425 2.00000 82 -11.1423 2.00000 83 -11.1251 2.00000 84 -11.1248 2.00000 85 -11.0931 2.00000 86 -11.0931 2.00000 87 -11.0645 2.00000 88 -11.0643 2.00000 89 -11.0408 2.00000 90 -11.0406 2.00000 91 -11.0378 2.00000 92 -11.0377 2.00000 93 -11.0260 2.00000 94 -11.0258 2.00000 95 -9.4526 2.00000 96 -9.2602 2.00000 97 -9.2409 2.00000 98 -9.0817 2.00000 99 -9.0596 2.00000 100 -8.8945 2.00000 101 -8.8807 2.00000 102 -8.7176 2.00000 103 -8.0514 2.00000 104 -7.9857 2.00000 105 -7.9146 2.00000 106 -7.7118 2.00000 107 -7.7101 2.00000 108 -7.6626 2.00000 109 -7.6450 2.00000 110 -7.6071 2.00000 111 -7.5700 2.00000 112 -7.5644 2.00000 113 -7.5120 2.00000 114 -7.4361 2.00000 115 -7.4161 2.00000 116 -7.3913 2.00000 117 -7.3764 2.00000 118 -7.3598 2.00000 119 -7.2984 2.00000 120 -7.2810 2.00000 121 -7.2705 2.00000 122 -7.1949 2.00000 123 -7.1519 2.00000 124 -7.0836 2.00000 125 -7.0571 2.00000 126 -6.9227 2.00000 127 -6.9025 2.00000 128 -6.8933 2.00000 129 -6.7688 2.00000 130 -6.7334 2.00000 131 -6.6871 2.00000 132 -6.6786 2.00000 133 -6.5869 2.00000 134 -6.5593 2.00000 135 -6.5515 2.00000 136 -6.5415 2.00000 137 -6.3850 2.00000 138 -6.3066 2.00000 139 -6.3034 2.00000 140 -6.2883 2.00000 141 -6.2653 2.00000 142 -6.1533 2.00000 143 -6.1488 2.00000 144 -6.1302 2.00000 145 -5.9394 2.00000 146 -5.9283 2.00000 147 -5.7305 2.00000 148 -5.7141 2.00000 149 -5.3394 2.00000 150 -5.3005 2.00000 151 -5.1683 2.00000 152 -5.1608 2.00000 153 -4.9379 2.00000 154 -4.9376 2.00000 155 -4.8277 2.00000 156 -4.8000 2.00000 157 -4.7657 2.00000 158 -4.7370 2.00000 159 -4.6240 2.00000 160 -4.6030 2.00000 161 -4.6027 2.00000 162 -4.5756 2.00000 163 -4.4339 2.00000 164 -4.4237 2.00000 165 -4.3106 2.00000 166 -4.2804 2.00000 167 -4.2351 2.00000 168 -4.1962 2.00000 169 -3.8232 2.00000 170 -3.8156 2.00000 171 -3.7708 2.00000 172 -3.6554 2.00000 173 -3.6001 2.00000 174 -3.5969 2.00000 175 -3.5244 2.00000 176 -3.4552 2.00000 177 -3.3865 2.00000 178 -3.3576 2.00000 179 -3.3521 2.00000 180 -3.3381 2.00000 181 -3.3157 2.00000 182 -3.2570 2.00000 183 -3.2311 2.00000 184 -3.2172 2.00000 185 -3.1958 2.00000 186 -3.1799 2.00000 187 -3.1677 2.00000 188 -3.1352 2.00000 189 -3.1206 2.00000 190 -3.1079 2.00000 191 -3.0736 2.00000 192 -3.0615 2.00000 193 -3.0393 2.00000 194 -2.9642 2.00000 195 -2.9380 2.00000 196 -2.9177 2.00000 197 -2.8777 2.00000 198 -2.8654 2.00000 199 -2.7841 2.00000 200 -2.7790 2.00000 201 -2.7444 2.00000 202 -2.7382 2.00000 203 -2.6305 2.00000 204 -2.6260 2.00000 205 -2.6029 2.00000 206 -2.5796 2.00000 207 -2.5339 2.00000 208 -2.5241 2.00000 209 -2.3885 2.00000 210 -2.3564 2.00000 211 -2.3294 2.00000 212 -2.3144 2.00000 213 -2.2577 2.00000 214 -2.2498 2.00000 215 -2.1884 2.00000 216 -2.1809 2.00000 217 -2.1659 2.00000 218 -2.0507 2.00000 219 -2.0429 2.00000 220 -1.9744 2.00000 221 -1.9572 2.00000 222 -1.9528 2.00000 223 -1.8745 2.00000 224 -1.7762 2.00000 225 -1.7740 2.00000 226 -1.7650 2.00000 227 -1.7561 2.00000 228 -1.7425 2.00000 229 -1.5685 2.00000 230 -1.5526 2.00000 231 -1.5455 2.00000 232 -1.5347 2.00000 233 -1.4922 2.00000 234 -1.4781 2.00000 235 -1.4369 2.00000 236 -1.4019 2.00000 237 -1.3433 2.00000 238 -1.3200 2.00000 239 -1.2743 2.00000 240 -1.2309 2.00000 241 -1.2100 2.00000 242 -1.1985 2.00000 243 -1.1882 2.00000 244 -1.1842 2.00000 245 -1.1344 2.00000 246 -1.1331 2.00000 247 -1.1010 2.00000 248 -1.0593 2.00000 249 -1.0580 2.00000 250 -1.0308 2.00000 251 -1.0074 2.00000 252 -0.9945 2.00000 253 -0.9891 2.00000 254 -0.9877 2.00000 255 -0.9456 2.00000 256 -0.9374 2.00000 257 -0.9109 2.00000 258 -0.9011 2.00000 259 -0.8985 2.00000 260 -0.8831 2.00000 261 -0.8570 2.00000 262 -0.8443 2.00000 263 -0.8250 2.00000 264 -0.8163 2.00000 265 -0.8035 2.00000 266 -0.7928 2.00000 267 -0.7872 2.00000 268 -0.7595 2.00000 269 -0.7267 2.00000 270 -0.7251 2.00000 271 -0.7156 2.00000 272 -0.6783 2.00000 273 -0.6542 2.00000 274 -0.6476 2.00000 275 -0.5953 2.00000 276 -0.5774 2.00000 277 -0.5626 2.00000 278 -0.4758 2.00000 279 -0.3693 2.00000 280 -0.3594 2.00000 281 5.3896 0.00000 282 5.7018 0.00000 283 5.8020 0.00000 284 5.8787 0.00000 285 6.4092 0.00000 286 6.4785 0.00000 287 6.6170 0.00000 288 6.7523 0.00000 289 6.7611 0.00000 290 6.9052 0.00000 291 7.0989 0.00000 292 7.1028 0.00000 293 7.1697 0.00000 294 7.2758 0.00000 295 7.3010 0.00000 296 7.3739 0.00000 297 7.3773 0.00000 298 7.4688 0.00000 299 7.5115 0.00000 300 7.5205 0.00000 301 7.5924 0.00000 302 7.6495 0.00000 303 7.6574 0.00000 304 7.7987 0.00000 305 7.8269 0.00000 306 7.8397 0.00000 307 7.8847 0.00000 308 7.9179 0.00000 309 7.9228 0.00000 310 7.9573 0.00000 311 8.0277 0.00000 312 8.0374 0.00000 313 8.0663 0.00000 314 8.1127 0.00000 315 8.1295 0.00000 316 8.1654 0.00000 317 8.1990 0.00000 318 8.2086 0.00000 319 8.2587 0.00000 320 8.2587 0.00000 321 8.3759 0.00000 322 8.3795 0.00000 323 8.4090 0.00000 324 8.4259 0.00000 325 8.4684 0.00000 326 8.4705 0.00000 327 8.5098 0.00000 328 8.5257 0.00000 329 8.5477 0.00000 330 8.5776 0.00000 331 8.6335 0.00000 332 8.6353 0.00000 333 8.6837 0.00000 334 8.7133 0.00000 335 8.7703 0.00000 336 8.7916 0.00000 337 8.8165 0.00000 338 8.8172 0.00000 339 8.8526 0.00000 340 8.9297 0.00000 341 8.9462 0.00000 342 8.9947 0.00000 343 9.0446 0.00000 344 9.0457 0.00000 345 9.0953 0.00000 346 9.1054 0.00000 347 9.1569 0.00000 348 9.1608 0.00000 349 9.1725 0.00000 350 9.1874 0.00000 351 9.2001 0.00000 352 9.2786 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9964 2.00000 2 -27.9964 2.00000 3 -27.6399 2.00000 4 -27.6398 2.00000 5 -27.5457 2.00000 6 -27.5457 2.00000 7 -27.5394 2.00000 8 -27.5393 2.00000 9 -23.4806 2.00000 10 -23.4743 2.00000 11 -23.4151 2.00000 12 -23.4084 2.00000 13 -23.1132 2.00000 14 -23.1055 2.00000 15 -23.0513 2.00000 16 -23.0487 2.00000 17 -20.0304 2.00000 18 -20.0004 2.00000 19 -19.9453 2.00000 20 -19.9066 2.00000 21 -19.7744 2.00000 22 -19.7699 2.00000 23 -19.7370 2.00000 24 -19.7329 2.00000 25 -19.6834 2.00000 26 -19.6734 2.00000 27 -19.6341 2.00000 28 -19.6328 2.00000 29 -19.5596 2.00000 30 -19.5537 2.00000 31 -19.5519 2.00000 32 -19.5394 2.00000 33 -19.5257 2.00000 34 -19.4966 2.00000 35 -19.4902 2.00000 36 -19.4744 2.00000 37 -19.3035 2.00000 38 -19.2889 2.00000 39 -19.2467 2.00000 40 -19.2265 2.00000 41 -19.2252 2.00000 42 -19.2170 2.00000 43 -19.1960 2.00000 44 -19.1831 2.00000 45 -19.1823 2.00000 46 -19.1720 2.00000 47 -19.1204 2.00000 48 -19.1065 2.00000 49 -19.0919 2.00000 50 -19.0772 2.00000 51 -18.9561 2.00000 52 -18.9218 2.00000 53 -18.9175 2.00000 54 -18.9130 2.00000 55 -18.8735 2.00000 56 -18.8571 2.00000 57 -18.8539 2.00000 58 -18.8537 2.00000 59 -18.8135 2.00000 60 -18.7940 2.00000 61 -18.7584 2.00000 62 -18.7353 2.00000 63 -13.4373 2.00000 64 -13.4361 2.00000 65 -12.8762 2.00000 66 -12.8717 2.00000 67 -12.8022 2.00000 68 -12.7995 2.00000 69 -12.7325 2.00000 70 -12.7280 2.00000 71 -11.5103 2.00000 72 -11.5100 2.00000 73 -11.5031 2.00000 74 -11.4996 2.00000 75 -11.4732 2.00000 76 -11.4730 2.00000 77 -11.1798 2.00000 78 -11.1751 2.00000 79 -11.1545 2.00000 80 -11.1500 2.00000 81 -11.1483 2.00000 82 -11.1430 2.00000 83 -11.1269 2.00000 84 -11.1207 2.00000 85 -11.0948 2.00000 86 -11.0926 2.00000 87 -11.0671 2.00000 88 -11.0617 2.00000 89 -11.0425 2.00000 90 -11.0390 2.00000 91 -11.0386 2.00000 92 -11.0364 2.00000 93 -11.0274 2.00000 94 -11.0245 2.00000 95 -9.4527 2.00000 96 -9.2586 2.00000 97 -9.2385 2.00000 98 -9.0715 2.00000 99 -9.0678 2.00000 100 -8.8957 2.00000 101 -8.8896 2.00000 102 -8.7128 2.00000 103 -8.0544 2.00000 104 -7.9818 2.00000 105 -7.9135 2.00000 106 -7.7318 2.00000 107 -7.6949 2.00000 108 -7.6723 2.00000 109 -7.6400 2.00000 110 -7.6092 2.00000 111 -7.5988 2.00000 112 -7.5127 2.00000 113 -7.4987 2.00000 114 -7.4444 2.00000 115 -7.4366 2.00000 116 -7.3991 2.00000 117 -7.3869 2.00000 118 -7.3214 2.00000 119 -7.2936 2.00000 120 -7.2917 2.00000 121 -7.2708 2.00000 122 -7.1823 2.00000 123 -7.1774 2.00000 124 -7.1036 2.00000 125 -7.0328 2.00000 126 -6.9125 2.00000 127 -6.9005 2.00000 128 -6.8876 2.00000 129 -6.7865 2.00000 130 -6.7554 2.00000 131 -6.6715 2.00000 132 -6.6354 2.00000 133 -6.6314 2.00000 134 -6.6248 2.00000 135 -6.5287 2.00000 136 -6.5052 2.00000 137 -6.3673 2.00000 138 -6.3080 2.00000 139 -6.3043 2.00000 140 -6.2872 2.00000 141 -6.2642 2.00000 142 -6.1789 2.00000 143 -6.1303 2.00000 144 -6.1294 2.00000 145 -5.9549 2.00000 146 -5.9084 2.00000 147 -5.7305 2.00000 148 -5.7217 2.00000 149 -5.3516 2.00000 150 -5.2434 2.00000 151 -5.2077 2.00000 152 -5.1569 2.00000 153 -4.9619 2.00000 154 -4.9296 2.00000 155 -4.8232 2.00000 156 -4.8196 2.00000 157 -4.7830 2.00000 158 -4.6695 2.00000 159 -4.6419 2.00000 160 -4.6021 2.00000 161 -4.5912 2.00000 162 -4.5811 2.00000 163 -4.4771 2.00000 164 -4.4077 2.00000 165 -4.3046 2.00000 166 -4.2885 2.00000 167 -4.2316 2.00000 168 -4.2013 2.00000 169 -3.8162 2.00000 170 -3.8158 2.00000 171 -3.7833 2.00000 172 -3.6502 2.00000 173 -3.6203 2.00000 174 -3.5819 2.00000 175 -3.4910 2.00000 176 -3.4465 2.00000 177 -3.3899 2.00000 178 -3.3743 2.00000 179 -3.3490 2.00000 180 -3.3316 2.00000 181 -3.3084 2.00000 182 -3.2790 2.00000 183 -3.2420 2.00000 184 -3.2129 2.00000 185 -3.1827 2.00000 186 -3.1695 2.00000 187 -3.1609 2.00000 188 -3.1205 2.00000 189 -3.1181 2.00000 190 -3.1042 2.00000 191 -3.0925 2.00000 192 -3.0592 2.00000 193 -3.0351 2.00000 194 -2.9916 2.00000 195 -2.9532 2.00000 196 -2.9410 2.00000 197 -2.8723 2.00000 198 -2.8345 2.00000 199 -2.7941 2.00000 200 -2.7668 2.00000 201 -2.7354 2.00000 202 -2.7267 2.00000 203 -2.6359 2.00000 204 -2.6252 2.00000 205 -2.6099 2.00000 206 -2.5669 2.00000 207 -2.5290 2.00000 208 -2.5157 2.00000 209 -2.4263 2.00000 210 -2.3447 2.00000 211 -2.3213 2.00000 212 -2.3100 2.00000 213 -2.2720 2.00000 214 -2.2430 2.00000 215 -2.1994 2.00000 216 -2.1689 2.00000 217 -2.1612 2.00000 218 -2.0636 2.00000 219 -2.0048 2.00000 220 -1.9972 2.00000 221 -1.9683 2.00000 222 -1.9626 2.00000 223 -1.8777 2.00000 224 -1.7932 2.00000 225 -1.7684 2.00000 226 -1.7667 2.00000 227 -1.7598 2.00000 228 -1.7445 2.00000 229 -1.5637 2.00000 230 -1.5494 2.00000 231 -1.5442 2.00000 232 -1.5350 2.00000 233 -1.4796 2.00000 234 -1.4766 2.00000 235 -1.4284 2.00000 236 -1.3982 2.00000 237 -1.3456 2.00000 238 -1.3079 2.00000 239 -1.2642 2.00000 240 -1.2641 2.00000 241 -1.2249 2.00000 242 -1.2193 2.00000 243 -1.1875 2.00000 244 -1.1860 2.00000 245 -1.1581 2.00000 246 -1.1382 2.00000 247 -1.0832 2.00000 248 -1.0733 2.00000 249 -1.0475 2.00000 250 -1.0177 2.00000 251 -1.0099 2.00000 252 -0.9960 2.00000 253 -0.9595 2.00000 254 -0.9490 2.00000 255 -0.9317 2.00000 256 -0.9218 2.00000 257 -0.9200 2.00000 258 -0.9171 2.00000 259 -0.8934 2.00000 260 -0.8691 2.00000 261 -0.8670 2.00000 262 -0.8665 2.00000 263 -0.8585 2.00000 264 -0.8233 2.00000 265 -0.8209 2.00000 266 -0.7831 2.00000 267 -0.7634 2.00000 268 -0.7346 2.00000 269 -0.7324 2.00000 270 -0.7201 2.00000 271 -0.7143 2.00000 272 -0.6827 2.00000 273 -0.6522 2.00000 274 -0.6511 2.00000 275 -0.6108 2.00000 276 -0.5931 2.00000 277 -0.5554 2.00000 278 -0.4839 2.00000 279 -0.3586 2.00000 280 -0.3563 2.00000 281 5.4745 0.00000 282 5.7266 0.00000 283 5.9526 0.00000 284 5.9928 0.00000 285 6.0555 0.00000 286 6.2288 0.00000 287 6.3581 0.00000 288 6.7211 0.00000 289 7.0051 0.00000 290 7.0161 0.00000 291 7.1592 0.00000 292 7.2219 0.00000 293 7.2356 0.00000 294 7.2846 0.00000 295 7.3382 0.00000 296 7.3865 0.00000 297 7.3969 0.00000 298 7.3971 0.00000 299 7.4618 0.00000 300 7.5890 0.00000 301 7.6232 0.00000 302 7.6682 0.00000 303 7.7612 0.00000 304 7.7630 0.00000 305 7.7864 0.00000 306 7.8509 0.00000 307 7.8928 0.00000 308 7.8988 0.00000 309 7.9101 0.00000 310 7.9915 0.00000 311 8.0103 0.00000 312 8.0542 0.00000 313 8.0845 0.00000 314 8.1219 0.00000 315 8.1428 0.00000 316 8.1551 0.00000 317 8.1559 0.00000 318 8.2261 0.00000 319 8.2344 0.00000 320 8.2713 0.00000 321 8.3025 0.00000 322 8.3377 0.00000 323 8.3679 0.00000 324 8.3763 0.00000 325 8.4226 0.00000 326 8.4405 0.00000 327 8.4668 0.00000 328 8.5517 0.00000 329 8.5709 0.00000 330 8.6151 0.00000 331 8.6285 0.00000 332 8.6755 0.00000 333 8.7173 0.00000 334 8.7703 0.00000 335 8.7707 0.00000 336 8.7860 0.00000 337 8.8042 0.00000 338 8.8678 0.00000 339 8.8735 0.00000 340 8.8887 0.00000 341 8.9167 0.00000 342 8.9213 0.00000 343 8.9511 0.00000 344 9.0504 0.00000 345 9.0560 0.00000 346 9.1011 0.00000 347 9.1869 0.00000 348 9.2127 0.00000 349 9.2198 0.00000 350 9.2335 0.00000 351 9.2623 0.00000 352 9.2720 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.149 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.149 -2.159 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.728 0.000 -0.000 -16.483 0.000 -0.000 -0.001 -0.001 0.000 -16.731 0.001 0.000 -16.485 0.001 -0.001 -0.001 -0.000 0.001 -16.730 -0.000 0.001 -16.484 0.000 0.000 -16.483 0.000 -0.000 -16.233 0.000 -0.000 -0.001 -0.001 0.000 -16.485 0.001 0.000 -16.236 0.001 -0.001 -0.001 -0.000 0.001 -16.484 -0.000 0.001 -16.235 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.085 0.016 0.000 -0.074 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.384 0.000 0.000 -1.357 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.018 0.085 0.000 3.228 -0.001 0.000 -1.235 0.010 0.000 0.000 0.033 -0.013 -0.005 -0.025 0.016 0.000 -0.001 3.328 0.000 0.010 -1.317 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.357 0.000 0.000 1.341 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.074 0.000 -1.235 0.010 0.000 1.251 -0.018 0.000 0.000 -0.027 0.014 0.005 0.026 -0.002 0.000 0.010 -1.317 0.000 -0.018 1.318 0.000 0.000 0.014 0.009 0.011 0.000 0.000 0.035 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2996934 Edisp (eV): -12.70712 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.45334 1160.45334 1160.45334 Ewald -5415.82698 -8322.02064 -7303.99878 0.00000 -0.00000 409.24456 Hartree 5834.90590 3877.03241 4328.57512 0.00001 0.00003 271.01060 E(xc) -2509.78337 -2514.31265 -2511.07433 0.00014 0.00002 1.25371 Local -8708.61488 -4052.92716 -5320.16132 0.00176 -0.00003 -655.69147 n-local -688.29212 -696.79586 -688.69325 -0.01452 -0.00006 -1.74378 augment 157.30139 170.34547 156.23957 -0.00177 -0.00007 -0.75040 Kinetic 10184.18785 10393.14111 10192.24081 0.06254 0.00106 -23.43798 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.81721 -14.87714 -13.56865 -0.00000 0.00000 0.31533 ------------------------------------------------------------------------------------- Total 0.51392 0.03889 0.01251 0.00000 0.00000 0.20057 in kB 0.55336 0.04187 0.01347 0.00000 0.00000 0.21596 external pressure = 0.20 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1487.98 direct lattice vectors reciprocal lattice vectors 19.735549258 0.000000000 -0.105938010 0.050694885 -0.062518166 0.004638587 9.867774629 7.997675463 -0.052969005 0.000000000 0.125036331 0.000000000 -0.863017032 0.000000000 9.431870537 0.000569401 0.000000000 0.106075608 length of vectors 19.735833587 12.701913031 9.471271309 0.080622633 0.125036331 0.106077136 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.142E-04 0.500E+02 0.127E+03 0.767E-11 -.505E+02 0.585E+00 0.271E-19 0.498E+00 0.263E-02 -.233E-07 0.188E-02 0.128E+03 -.142E-04 -.500E+02 -.127E+03 -.211E-10 0.505E+02 -.585E+00 -.271E-19 -.498E+00 -.263E-02 0.233E-07 -.188E-02 -.134E+03 -.304E-05 0.580E+02 0.133E+03 -.110E-11 -.583E+02 0.688E+00 0.000E+00 0.201E+00 0.234E-02 0.226E-06 -.456E-02 0.134E+03 0.304E-05 -.580E+02 -.133E+03 0.335E-11 0.583E+02 -.688E+00 0.000E+00 -.201E+00 -.234E-02 -.226E-06 0.456E-02 -.354E+02 -.765E+02 -.650E+02 0.349E+02 0.759E+02 0.655E+02 0.487E+00 0.582E+00 -.458E+00 0.362E-02 -.319E-03 0.196E-02 0.354E+02 -.765E+02 0.650E+02 -.349E+02 0.759E+02 -.655E+02 -.487E+00 0.582E+00 0.458E+00 -.362E-02 -.319E-03 -.196E-02 0.354E+02 0.765E+02 0.650E+02 -.349E+02 -.759E+02 -.655E+02 -.487E+00 -.582E+00 0.458E+00 -.362E-02 0.319E-03 -.196E-02 -.354E+02 0.765E+02 -.650E+02 0.349E+02 -.759E+02 0.655E+02 0.487E+00 -.582E+00 -.458E+00 0.362E-02 0.319E-03 0.196E-02 -.750E-12 -.258E-13 -.210E-11 -.280E-13 0.376E-12 -.243E-12 -.142E-28 0.000E+00 0.252E-28 -.918E-13 0.164E-11 0.882E-12 -.437E-14 0.127E-12 0.520E-13 0.645E-12 -.160E-12 0.314E-12 0.947E-28 0.000E+00 0.000E+00 -.116E-11 -.181E-11 -.353E-12 -.688E-13 -.235E-13 -.386E-13 0.871E-12 0.685E-11 -.185E-11 0.328E-27 0.000E+00 0.202E-27 0.172E-11 0.128E-12 -.216E-11 -.429E-12 -.387E-12 0.188E-11 -.343E-11 -.803E-11 0.416E-12 -.350E-27 0.000E+00 0.000E+00 -.957E-12 -.513E-12 0.408E-12 -.156E+01 0.151E+01 0.362E+01 0.152E+01 -.137E+01 -.405E+01 0.496E-01 -.113E+00 0.416E+00 0.231E-03 -.302E-03 -.853E-03 0.156E+01 0.151E+01 -.362E+01 -.152E+01 -.137E+01 0.405E+01 -.496E-01 -.113E+00 -.416E+00 -.231E-03 -.302E-03 0.853E-03 0.156E+01 -.151E+01 -.362E+01 -.152E+01 0.137E+01 0.405E+01 -.496E-01 0.113E+00 -.416E+00 -.231E-03 0.302E-03 0.853E-03 -.156E+01 -.151E+01 0.362E+01 0.152E+01 0.137E+01 -.405E+01 0.496E-01 0.113E+00 0.416E+00 0.231E-03 0.302E-03 -.853E-03 -.553E+02 -.809E-01 -.315E+01 0.544E+02 -.164E+01 0.395E+01 0.949E+00 0.173E+01 -.807E+00 0.388E-02 0.205E-02 -.814E-03 0.553E+02 -.809E-01 0.315E+01 -.544E+02 -.164E+01 -.395E+01 -.949E+00 0.173E+01 0.807E+00 -.388E-02 0.205E-02 0.814E-03 0.553E+02 0.809E-01 0.315E+01 -.544E+02 0.164E+01 -.395E+01 -.949E+00 -.173E+01 0.807E+00 -.388E-02 -.205E-02 0.814E-03 -.553E+02 0.809E-01 -.315E+01 0.544E+02 0.164E+01 0.395E+01 0.949E+00 -.173E+01 -.807E+00 0.388E-02 -.205E-02 -.814E-03 0.473E+02 0.238E+01 0.105E+02 -.497E+02 -.124E+01 -.102E+02 0.241E+01 -.113E+01 -.220E+00 -.303E-02 -.567E-03 0.740E-03 -.473E+02 0.238E+01 -.105E+02 0.497E+02 -.124E+01 0.102E+02 -.241E+01 -.113E+01 0.220E+00 0.303E-02 -.567E-03 -.739E-03 -.473E+02 -.238E+01 -.105E+02 0.497E+02 0.124E+01 0.102E+02 -.241E+01 0.113E+01 0.220E+00 0.303E-02 0.567E-03 -.740E-03 0.473E+02 -.238E+01 0.105E+02 -.497E+02 0.124E+01 -.102E+02 0.241E+01 0.113E+01 -.220E+00 -.303E-02 0.567E-03 0.739E-03 0.136E+02 -.634E-05 -.545E+02 -.140E+02 -.452E-11 0.548E+02 0.412E+00 0.000E+00 -.225E+00 0.605E-02 0.612E-06 -.352E-02 -.136E+02 0.634E-05 0.545E+02 0.140E+02 0.233E-11 -.548E+02 -.412E+00 0.000E+00 0.225E+00 -.605E-02 -.612E-06 0.352E-02 0.316E+02 -.191E-05 0.742E+02 -.322E+02 0.270E-11 -.747E+02 0.599E+00 0.000E+00 0.579E+00 0.278E-02 0.113E-06 -.455E-02 -.316E+02 0.191E-05 -.742E+02 0.322E+02 -.445E-11 0.747E+02 -.599E+00 0.000E+00 -.579E+00 -.278E-02 -.113E-06 0.455E-02 0.196E+02 -.790E+02 0.294E+02 -.199E+02 0.791E+02 -.298E+02 0.275E+00 -.131E+00 0.332E+00 0.339E-02 0.199E-02 0.391E-02 -.196E+02 -.790E+02 -.294E+02 0.199E+02 0.791E+02 0.298E+02 -.275E+00 -.131E+00 -.332E+00 -.339E-02 0.199E-02 -.391E-02 -.196E+02 0.790E+02 -.294E+02 0.199E+02 -.791E+02 0.298E+02 -.275E+00 0.131E+00 -.332E+00 -.339E-02 -.199E-02 -.391E-02 0.196E+02 0.790E+02 0.294E+02 -.199E+02 -.791E+02 -.298E+02 0.275E+00 0.131E+00 0.332E+00 0.339E-02 -.199E-02 0.391E-02 0.262E+02 -.216E+03 0.966E+02 -.362E+02 0.252E+03 -.116E+03 0.101E+02 -.356E+02 0.196E+02 0.327E-02 -.158E-02 0.408E-02 -.262E+02 -.216E+03 -.966E+02 0.362E+02 0.252E+03 0.116E+03 -.101E+02 -.356E+02 -.196E+02 -.327E-02 -.158E-02 -.408E-02 -.262E+02 0.216E+03 -.966E+02 0.362E+02 -.252E+03 0.116E+03 -.101E+02 0.356E+02 -.196E+02 -.327E-02 0.158E-02 -.408E-02 0.262E+02 0.216E+03 0.966E+02 -.362E+02 -.252E+03 -.116E+03 0.101E+02 0.356E+02 0.196E+02 0.327E-02 0.158E-02 0.408E-02 0.592E+01 0.225E+03 0.114E+03 -.146E+02 -.261E+03 -.136E+03 0.874E+01 0.360E+02 0.219E+02 0.378E-02 -.138E-02 -.814E-02 -.592E+01 0.225E+03 -.114E+03 0.146E+02 -.261E+03 0.136E+03 -.874E+01 0.360E+02 -.219E+02 -.378E-02 -.137E-02 0.814E-02 -.592E+01 -.225E+03 -.114E+03 0.146E+02 0.261E+03 0.136E+03 -.874E+01 -.360E+02 -.219E+02 -.378E-02 0.138E-02 0.814E-02 0.592E+01 -.225E+03 0.114E+03 -.146E+02 0.261E+03 -.136E+03 0.874E+01 -.360E+02 0.219E+02 0.378E-02 0.137E-02 -.814E-02 0.346E+02 0.386E+01 -.235E+03 -.489E+02 -.469E+01 0.277E+03 0.144E+02 0.811E+00 -.416E+02 0.566E-03 0.353E-02 -.129E-03 -.346E+02 0.386E+01 0.235E+03 0.489E+02 -.469E+01 -.277E+03 -.144E+02 0.811E+00 0.416E+02 -.566E-03 0.353E-02 0.129E-03 -.346E+02 -.386E+01 0.235E+03 0.489E+02 0.469E+01 -.277E+03 -.144E+02 -.811E+00 0.416E+02 -.566E-03 -.353E-02 0.129E-03 0.346E+02 -.386E+01 -.235E+03 -.489E+02 0.469E+01 0.277E+03 0.144E+02 -.811E+00 -.416E+02 0.566E-03 -.353E-02 -.129E-03 -.128E+02 -.202E+03 0.106E+03 0.453E+01 0.236E+03 -.124E+03 0.830E+01 -.340E+02 0.176E+02 -.396E-03 0.900E-02 -.364E-02 0.128E+02 -.202E+03 -.106E+03 -.453E+01 0.236E+03 0.124E+03 -.830E+01 -.340E+02 -.176E+02 0.395E-03 0.900E-02 0.364E-02 0.128E+02 0.202E+03 -.106E+03 -.453E+01 -.236E+03 0.124E+03 -.830E+01 0.340E+02 -.176E+02 0.396E-03 -.900E-02 0.364E-02 -.128E+02 0.202E+03 0.106E+03 0.453E+01 -.236E+03 -.124E+03 0.830E+01 0.340E+02 0.176E+02 -.395E-03 -.900E-02 -.364E-02 0.153E+02 0.195E+03 0.108E+03 -.261E+02 -.228E+03 -.125E+03 0.109E+02 0.326E+02 0.176E+02 0.466E-02 0.459E-02 -.790E-02 -.153E+02 0.195E+03 -.108E+03 0.261E+02 -.228E+03 0.125E+03 -.109E+02 0.326E+02 -.176E+02 -.466E-02 0.459E-02 0.790E-02 -.153E+02 -.195E+03 -.108E+03 0.261E+02 0.228E+03 0.125E+03 -.109E+02 -.326E+02 -.176E+02 -.466E-02 -.459E-02 0.790E-02 0.153E+02 -.195E+03 0.108E+03 -.261E+02 0.228E+03 -.125E+03 0.109E+02 -.326E+02 0.176E+02 0.466E-02 -.459E-02 -.790E-02 0.292E+02 -.249E+01 -.218E+03 -.415E+02 0.349E+01 0.257E+03 0.124E+02 -.983E+00 -.388E+02 0.292E-02 -.475E-02 -.890E-02 -.292E+02 -.249E+01 0.218E+03 0.415E+02 0.349E+01 -.257E+03 -.124E+02 -.983E+00 0.388E+02 -.292E-02 -.475E-02 0.890E-02 -.292E+02 0.249E+01 0.218E+03 0.415E+02 -.349E+01 -.257E+03 -.124E+02 0.983E+00 0.388E+02 -.292E-02 0.475E-02 0.890E-02 0.292E+02 0.249E+01 -.218E+03 -.415E+02 -.349E+01 0.257E+03 0.124E+02 0.983E+00 -.388E+02 0.292E-02 0.475E-02 -.890E-02 -.247E+03 -.485E+02 -.107E+02 0.288E+03 0.550E+02 0.146E+02 -.405E+02 -.647E+01 -.383E+01 0.196E-01 0.106E-02 0.950E-03 0.247E+03 -.485E+02 0.107E+02 -.288E+03 0.550E+02 -.146E+02 0.405E+02 -.647E+01 0.383E+01 -.196E-01 0.106E-02 -.950E-03 0.247E+03 0.485E+02 0.107E+02 -.288E+03 -.550E+02 -.146E+02 0.405E+02 0.647E+01 0.383E+01 -.196E-01 -.106E-02 -.950E-03 -.247E+03 0.485E+02 -.107E+02 0.288E+03 -.550E+02 0.146E+02 -.405E+02 0.647E+01 -.383E+01 0.196E-01 -.106E-02 0.950E-03 -.272E+03 0.178E+02 -.778E+00 0.319E+03 -.192E+02 0.151E+01 -.471E+02 0.134E+01 -.753E+00 -.412E-02 -.124E-02 -.205E-02 0.272E+03 0.178E+02 0.778E+00 -.319E+03 -.192E+02 -.151E+01 0.471E+02 0.134E+01 0.753E+00 0.412E-02 -.125E-02 0.205E-02 0.272E+03 -.178E+02 0.778E+00 -.319E+03 0.192E+02 -.151E+01 0.471E+02 -.134E+01 0.753E+00 0.412E-02 0.124E-02 0.205E-02 -.272E+03 -.178E+02 -.778E+00 0.319E+03 0.192E+02 0.151E+01 -.471E+02 -.134E+01 -.753E+00 -.412E-02 0.125E-02 -.205E-02 -.625E+01 -.566E-05 -.116E+03 -.789E+01 0.378E-11 0.828E+02 0.141E+02 0.000E+00 0.328E+02 -.418E-02 0.725E-07 -.108E-01 0.625E+01 0.566E-05 0.116E+03 0.789E+01 -.623E-11 -.828E+02 -.141E+02 0.000E+00 -.328E+02 0.418E-02 -.725E-07 0.108E-01 0.472E+00 0.325E-05 -.107E+03 -.482E+01 0.168E-11 0.741E+02 0.435E+01 0.000E+00 0.329E+02 0.308E-02 -.955E-07 0.604E-02 -.472E+00 -.325E-05 0.107E+03 0.482E+01 -.600E-12 -.741E+02 -.435E+01 0.000E+00 -.329E+02 -.308E-02 0.955E-07 -.604E-02 0.224E+02 0.524E+02 -.128E+00 -.277E+02 -.201E+02 -.945E+01 0.531E+01 -.323E+02 0.961E+01 -.120E-02 0.277E-02 -.194E-02 -.224E+02 0.524E+02 0.128E+00 0.277E+02 -.201E+02 0.945E+01 -.531E+01 -.323E+02 -.961E+01 0.120E-02 0.277E-02 0.194E-02 -.224E+02 -.524E+02 0.128E+00 0.277E+02 0.201E+02 0.945E+01 -.531E+01 0.323E+02 -.961E+01 0.120E-02 -.277E-02 0.194E-02 0.224E+02 -.524E+02 -.128E+00 -.277E+02 0.201E+02 -.945E+01 0.531E+01 0.323E+02 0.961E+01 -.120E-02 -.277E-02 -.194E-02 0.187E+02 -.106E+03 0.148E+03 -.544E+02 0.100E+03 -.165E+03 0.357E+02 0.638E+01 0.177E+02 0.365E-02 -.131E-02 -.614E-02 -.187E+02 -.106E+03 -.148E+03 0.544E+02 0.100E+03 0.165E+03 -.357E+02 0.638E+01 -.177E+02 -.365E-02 -.132E-02 0.614E-02 -.187E+02 0.106E+03 -.148E+03 0.544E+02 -.100E+03 0.165E+03 -.357E+02 -.638E+01 -.177E+02 -.365E-02 0.131E-02 0.614E-02 0.187E+02 0.106E+03 0.148E+03 -.544E+02 -.100E+03 -.165E+03 0.357E+02 -.638E+01 0.177E+02 0.365E-02 0.132E-02 -.614E-02 0.237E+02 0.115E+03 0.830E+02 -.611E+02 -.104E+03 -.813E+02 0.374E+02 -.110E+02 -.173E+01 -.205E-02 -.101E-01 0.109E-01 -.237E+02 0.115E+03 -.830E+02 0.611E+02 -.104E+03 0.813E+02 -.374E+02 -.110E+02 0.173E+01 0.205E-02 -.101E-01 -.109E-01 -.237E+02 -.115E+03 -.830E+02 0.611E+02 0.104E+03 0.813E+02 -.374E+02 0.110E+02 0.173E+01 0.205E-02 0.101E-01 -.109E-01 0.237E+02 -.115E+03 0.830E+02 -.611E+02 0.104E+03 -.813E+02 0.374E+02 0.110E+02 -.173E+01 -.205E-02 0.101E-01 0.109E-01 -.187E+02 0.345E+02 -.285E+02 0.398E+02 -.125E+02 0.413E+02 -.211E+02 -.220E+02 -.129E+02 0.501E-02 -.242E-03 0.152E-02 0.187E+02 0.345E+02 0.285E+02 -.398E+02 -.125E+02 -.413E+02 0.211E+02 -.220E+02 0.129E+02 -.501E-02 -.242E-03 -.152E-02 0.187E+02 -.345E+02 0.285E+02 -.398E+02 0.125E+02 -.413E+02 0.211E+02 0.220E+02 0.129E+02 -.501E-02 0.242E-03 -.152E-02 -.187E+02 -.345E+02 -.285E+02 0.398E+02 0.125E+02 0.413E+02 -.211E+02 0.220E+02 -.129E+02 0.501E-02 0.242E-03 0.152E-02 0.328E+02 0.109E-04 -.498E+02 -.609E+02 0.499E-11 0.269E+02 0.281E+02 0.000E+00 0.228E+02 -.256E-02 0.115E-06 0.209E-01 -.328E+02 -.109E-04 0.498E+02 0.609E+02 -.551E-11 -.269E+02 -.281E+02 0.000E+00 -.228E+02 0.256E-02 -.115E-06 -.209E-01 -.723E+02 0.198E-05 -.362E+02 0.803E+02 0.830E-12 0.377E+02 -.788E+01 0.000E+00 -.145E+01 0.391E-03 -.480E-07 -.425E-03 0.723E+02 -.198E-05 0.362E+02 -.803E+02 -.126E-11 -.377E+02 0.788E+01 0.000E+00 0.145E+01 -.391E-03 0.480E-07 0.425E-03 0.318E+02 -.125E-05 -.916E+02 -.358E+02 0.316E-12 0.991E+02 0.401E+01 -.169E-20 -.747E+01 -.197E-03 0.457E-07 -.121E-03 -.318E+02 0.125E-05 0.916E+02 0.358E+02 -.759E-12 -.991E+02 -.401E+01 0.169E-20 0.747E+01 0.197E-03 -.457E-07 0.121E-03 -.532E+02 0.250E-05 -.381E+02 0.599E+02 0.746E-12 0.409E+02 -.676E+01 0.847E-21 -.279E+01 -.140E-04 -.195E-07 0.608E-03 0.532E+02 -.250E-05 0.381E+02 -.599E+02 -.808E-12 -.409E+02 0.676E+01 -.847E-21 0.279E+01 0.140E-04 0.195E-07 -.608E-03 0.478E+02 0.100E-05 -.890E+02 -.530E+02 -.188E-12 0.957E+02 0.515E+01 0.000E+00 -.667E+01 0.107E-03 0.347E-07 0.436E-03 -.478E+02 -.100E-05 0.890E+02 0.530E+02 0.333E-12 -.957E+02 -.515E+01 0.000E+00 0.667E+01 -.107E-03 -.347E-07 -.436E-03 -.362E+02 0.276E+02 -.480E+02 0.406E+02 -.295E+02 0.531E+02 -.439E+01 0.196E+01 -.511E+01 0.157E-03 -.111E-03 0.974E-04 0.362E+02 0.276E+02 0.480E+02 -.406E+02 -.295E+02 -.531E+02 0.439E+01 0.196E+01 0.511E+01 -.157E-03 -.111E-03 -.973E-04 0.362E+02 -.276E+02 0.480E+02 -.406E+02 0.295E+02 -.531E+02 0.439E+01 -.196E+01 0.511E+01 -.157E-03 0.111E-03 -.974E-04 -.362E+02 -.276E+02 -.480E+02 0.406E+02 0.295E+02 0.531E+02 -.439E+01 -.196E+01 -.511E+01 0.157E-03 0.111E-03 0.973E-04 0.399E+02 0.656E+02 0.201E+02 -.440E+02 -.718E+02 -.220E+02 0.411E+01 0.613E+01 0.193E+01 0.442E-03 0.146E-03 -.613E-04 -.399E+02 0.656E+02 -.201E+02 0.440E+02 -.718E+02 0.220E+02 -.411E+01 0.613E+01 -.193E+01 -.442E-03 0.146E-03 0.613E-04 -.399E+02 -.656E+02 -.201E+02 0.440E+02 0.718E+02 0.220E+02 -.411E+01 -.613E+01 -.193E+01 -.442E-03 -.146E-03 0.613E-04 0.399E+02 -.656E+02 0.201E+02 -.440E+02 0.718E+02 -.220E+02 0.411E+01 -.613E+01 0.193E+01 0.442E-03 -.146E-03 -.613E-04 -.622E+02 -.178E+02 0.465E+02 0.691E+02 0.174E+02 -.502E+02 -.693E+01 0.438E+00 0.368E+01 0.292E-03 -.571E-05 -.214E-03 0.622E+02 -.178E+02 -.465E+02 -.691E+02 0.174E+02 0.502E+02 0.693E+01 0.438E+00 -.368E+01 -.292E-03 -.577E-05 0.214E-03 0.622E+02 0.178E+02 -.465E+02 -.691E+02 -.174E+02 0.502E+02 0.693E+01 -.438E+00 -.368E+01 -.292E-03 0.571E-05 0.214E-03 -.622E+02 0.178E+02 0.465E+02 0.691E+02 -.174E+02 -.502E+02 -.693E+01 -.438E+00 0.368E+01 0.292E-03 0.577E-05 -.214E-03 -.207E+02 -.457E+02 -.242E+02 0.222E+02 0.493E+02 0.310E+02 -.145E+01 -.358E+01 -.684E+01 0.786E-03 0.374E-03 0.204E-04 0.207E+02 -.457E+02 0.242E+02 -.222E+02 0.493E+02 -.310E+02 0.145E+01 -.358E+01 0.684E+01 -.786E-03 0.374E-03 -.204E-04 0.207E+02 0.457E+02 0.242E+02 -.222E+02 -.493E+02 -.310E+02 0.145E+01 0.358E+01 0.684E+01 -.786E-03 -.374E-03 -.204E-04 -.207E+02 0.457E+02 -.242E+02 0.222E+02 -.493E+02 0.310E+02 -.145E+01 0.358E+01 -.684E+01 0.786E-03 -.374E-03 0.204E-04 -.474E+02 0.224E+02 0.645E+02 0.523E+02 -.218E+02 -.713E+02 -.489E+01 -.647E+00 0.675E+01 0.753E-03 -.119E-02 0.391E-03 0.474E+02 0.224E+02 -.645E+02 -.523E+02 -.218E+02 0.713E+02 0.489E+01 -.647E+00 -.675E+01 -.753E-03 -.119E-02 -.391E-03 0.474E+02 -.224E+02 -.645E+02 -.523E+02 0.218E+02 0.713E+02 0.489E+01 0.647E+00 -.675E+01 -.753E-03 0.119E-02 -.391E-03 -.474E+02 -.224E+02 0.645E+02 0.523E+02 0.218E+02 -.713E+02 -.489E+01 0.647E+00 0.675E+01 0.753E-03 0.119E-02 0.391E-03 -.379E+02 0.562E+02 -.236E+02 0.416E+02 -.610E+02 0.292E+02 -.360E+01 0.469E+01 -.564E+01 -.179E-03 -.393E-03 0.833E-03 0.379E+02 0.562E+02 0.236E+02 -.416E+02 -.610E+02 -.292E+02 0.360E+01 0.469E+01 0.564E+01 0.179E-03 -.393E-03 -.833E-03 0.379E+02 -.562E+02 0.236E+02 -.416E+02 0.610E+02 -.292E+02 0.360E+01 -.469E+01 0.564E+01 0.179E-03 0.393E-03 -.833E-03 -.379E+02 -.562E+02 -.236E+02 0.416E+02 0.610E+02 0.292E+02 -.360E+01 -.469E+01 -.564E+01 -.179E-03 0.393E-03 0.833E-03 -.241E+01 0.800E+02 -.334E+01 0.308E+01 -.877E+02 0.278E+01 -.694E+00 0.765E+01 0.554E+00 0.511E-03 0.603E-05 0.110E-03 0.241E+01 0.800E+02 0.334E+01 -.308E+01 -.877E+02 -.278E+01 0.694E+00 0.765E+01 -.554E+00 -.511E-03 0.588E-05 -.110E-03 0.241E+01 -.800E+02 0.334E+01 -.308E+01 0.877E+02 -.278E+01 0.694E+00 -.765E+01 -.554E+00 -.511E-03 -.603E-05 -.110E-03 -.241E+01 -.800E+02 -.334E+01 0.308E+01 0.877E+02 0.278E+01 -.694E+00 -.765E+01 0.554E+00 0.511E-03 -.588E-05 0.110E-03 0.449E+02 -.104E+02 0.214E+02 -.516E+02 0.121E+02 -.252E+02 0.669E+01 -.175E+01 0.383E+01 0.716E-03 -.304E-04 -.122E-03 -.449E+02 -.104E+02 -.214E+02 0.516E+02 0.121E+02 0.252E+02 -.669E+01 -.175E+01 -.383E+01 -.716E-03 -.303E-04 0.122E-03 -.449E+02 0.104E+02 -.214E+02 0.516E+02 -.121E+02 0.252E+02 -.669E+01 0.175E+01 -.383E+01 -.716E-03 0.304E-04 0.122E-03 0.449E+02 0.104E+02 0.214E+02 -.516E+02 -.121E+02 -.252E+02 0.669E+01 0.175E+01 0.383E+01 0.716E-03 0.303E-04 -.122E-03 -.592E+02 -.193E-05 0.157E+02 0.663E+02 0.937E-12 -.182E+02 -.704E+01 -.169E-20 0.242E+01 0.107E-02 -.786E-07 0.904E-03 0.592E+02 0.193E-05 -.157E+02 -.663E+02 -.119E-11 0.182E+02 0.704E+01 0.169E-20 -.242E+01 -.107E-02 0.786E-07 -.904E-03 0.134E+02 0.309E-07 -.792E+02 -.138E+02 0.877E-12 0.873E+02 0.439E+00 -.424E-21 -.809E+01 0.649E-04 -.915E-07 0.250E-03 -.134E+02 -.309E-07 0.792E+02 0.138E+02 -.795E-13 -.873E+02 -.439E+00 0.424E-21 0.809E+01 -.649E-04 0.915E-07 -.250E-03 ----------------------------------------------------------------------------------------------- -.132E-09 -.123E-09 0.130E-09 0.373E-12 0.585E-12 0.313E-12 0.240E-13 -.711E-14 0.355E-14 -.163E-10 0.133E-10 -.243E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37613 0.00000 3.89319 0.001127 0.000000 -0.000914 5.49641 0.00000 5.43274 -0.001127 0.000000 0.000914 2.97187 0.00000 8.76441 -0.000095 0.000000 0.001563 15.90066 0.00000 0.56152 0.000095 0.000000 -0.001563 22.86166 4.95108 7.81411 0.001865 0.000439 0.005930 15.74642 4.95108 1.40589 -0.001865 0.000439 -0.005930 5.87865 3.04659 1.45885 -0.001865 -0.000439 -0.005930 12.99388 3.04659 7.86708 0.001865 -0.000439 0.005930 9.43627 0.00000 4.66297 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.50238 3.99884 4.68945 -0.000000 0.000000 -0.000000 14.37015 3.99884 4.63648 -0.000000 0.000000 -0.000000 19.55267 4.00519 2.20683 0.004516 0.002580 -0.008307 19.05541 4.00519 7.01316 -0.004516 0.002580 0.008307 9.18764 3.99248 7.06613 -0.004516 -0.002580 0.008307 9.68489 3.99248 2.25980 0.004516 -0.002580 -0.008307 21.19080 5.28119 4.75907 -0.001578 -0.005637 0.006698 17.41728 5.28119 4.46093 0.001578 -0.005637 -0.006698 7.54951 2.71649 4.51389 0.001578 0.005637 -0.006698 11.32302 2.71649 4.81204 -0.001578 0.005637 0.006698 16.94218 2.72827 9.22441 -0.002397 0.000122 0.001161 21.66590 2.72827 -0.00441 0.002397 0.000122 -0.001161 11.79813 5.26940 0.04855 0.002397 -0.000122 -0.001161 7.07441 5.26940 9.27738 -0.002397 -0.000122 0.001161 3.86159 0.00000 2.54829 0.000110 0.000000 0.004614 15.01094 0.00000 6.77764 -0.000110 0.000000 -0.004614 2.23189 0.00000 5.71725 0.001401 0.000000 0.008033 16.64064 0.00000 3.60868 -0.001401 0.000000 -0.008033 23.23541 6.21395 1.15735 -0.005192 0.000909 -0.003546 15.37267 6.21395 8.06265 0.005192 0.000909 0.003546 5.50490 1.78372 8.11562 0.005192 -0.000909 0.003546 13.36764 1.78372 1.21031 -0.005192 -0.000909 -0.003546 20.33224 3.85245 8.57559 -0.003617 0.001679 0.001439 18.27584 3.85245 0.64440 0.003617 0.001679 -0.001439 8.40806 4.14522 0.69737 0.003617 -0.001679 -0.001439 10.46447 4.14522 8.62856 -0.003617 -0.001679 0.001439 20.77859 4.15536 3.88895 -0.008361 0.007795 0.019561 17.82949 4.15536 5.33105 0.008361 0.007795 -0.019561 7.96172 3.84231 5.38402 0.008361 -0.007795 -0.019561 10.91081 3.84231 3.94192 -0.008361 -0.007795 0.019561 20.61204 5.12164 6.10591 -0.014203 -0.002340 -0.025052 17.99604 5.12164 3.11408 0.014203 -0.002340 0.025052 8.12827 2.87604 3.16705 0.014203 0.002340 0.025052 10.74427 2.87604 6.15888 -0.014203 0.002340 -0.025052 20.75032 6.58013 4.14353 -0.023116 0.006165 0.009118 17.85776 6.58013 5.07647 0.023116 0.006165 -0.009118 7.98999 1.41754 5.12944 0.023116 -0.006165 -0.009118 10.88254 1.41754 4.19650 -0.023116 -0.006165 0.009118 20.28672 1.43711 8.84867 0.001886 0.005151 0.005733 18.32136 1.43711 0.37133 -0.001886 0.005151 -0.005733 8.45359 6.56056 0.42430 -0.001886 -0.005151 -0.005733 10.41895 6.56056 8.90164 0.001886 -0.005151 0.005733 21.13543 2.92225 1.37917 0.001360 -0.001755 -0.008685 17.47265 2.92225 7.84083 -0.001360 -0.001755 0.008685 7.60488 5.07543 7.89380 -0.001360 0.001755 0.008685 11.26766 5.07543 1.43214 0.001360 0.001755 -0.008685 22.67617 5.35182 4.86088 0.043617 -0.002372 -0.000442 15.93191 5.35182 4.35912 -0.043617 -0.002372 0.000442 6.06414 2.64586 4.41209 -0.043617 0.002372 0.000442 12.80840 2.64586 4.91385 0.043617 0.002372 -0.000442 3.40064 2.68212 0.11512 0.004369 -0.000819 0.007858 15.47189 2.68212 9.21081 -0.004369 -0.000819 -0.007858 25.33966 5.31555 9.15784 -0.004369 0.000819 -0.007858 13.26842 5.31555 0.06216 0.004369 0.000819 0.007858 0.70125 0.00000 1.95888 -0.016164 0.000000 -0.022088 18.17128 0.00000 7.36705 0.016164 0.000000 0.022088 9.97004 0.00000 6.61893 0.004947 0.000000 0.003529 8.90249 0.00000 2.70700 -0.004947 0.000000 -0.003529 3.60421 2.74823 6.07907 -0.005389 -0.002491 -0.004649 15.26832 2.74823 3.24686 0.005389 -0.002491 0.004649 25.13610 5.24945 3.19389 0.005389 0.002491 0.004649 13.47198 5.24945 6.02611 -0.005389 0.002491 -0.004649 20.25691 5.82072 1.51459 0.006616 -0.012872 -0.003970 18.35117 5.82072 7.70541 -0.006616 -0.012872 0.003970 8.48340 2.17696 7.75838 -0.006616 0.012872 0.003970 10.38913 2.17696 1.56756 0.006616 0.012872 -0.003970 19.74059 2.25439 6.12650 -0.000218 0.010289 -0.007143 18.86750 2.25439 3.09350 0.000218 0.010289 0.007143 8.99972 5.74329 3.14647 0.000218 -0.010289 0.007143 9.87281 5.74329 6.17946 -0.000218 -0.010289 -0.007143 3.59111 2.98274 3.17219 -0.000462 0.004162 -0.002524 15.28142 2.98274 6.15374 0.000462 0.004162 0.002524 25.14919 5.01494 6.10078 0.000462 -0.004162 0.002524 13.45889 5.01494 3.11922 -0.000462 -0.004162 -0.002524 12.23747 0.00000 7.88883 0.014471 0.000000 0.005606 6.63506 0.00000 1.43711 -0.014471 0.000000 -0.005606 1.66499 0.00000 2.15266 0.025380 0.000000 0.007602 17.20754 0.00000 7.17327 -0.025380 0.000000 -0.007602 0.25219 0.00000 2.81998 -0.018373 0.000000 0.019601 18.62034 0.00000 6.50596 0.018373 0.000000 -0.019601 10.88868 0.00000 7.01412 -0.004298 0.000000 0.002450 7.98385 0.00000 2.31181 0.004298 0.000000 -0.002450 9.37944 0.00000 7.39087 0.005633 0.000000 -0.006300 9.49309 0.00000 1.93506 -0.005633 0.000000 0.006300 4.22918 2.44460 6.80737 0.008185 0.002422 -0.000795 14.64335 2.44460 2.51856 -0.008185 0.002422 0.000795 24.51112 5.55307 2.46559 -0.008185 -0.002422 0.000795 14.09696 5.55307 6.75440 0.008185 -0.002422 -0.000795 3.08246 1.93942 5.83735 -0.003484 0.003258 0.001021 15.79007 1.93942 3.48858 0.003484 0.003258 -0.001021 25.65784 6.05826 3.43561 0.003484 -0.003258 -0.001021 12.95024 6.05826 5.78438 -0.003484 -0.003258 0.001021 21.13970 5.76860 1.07307 -0.001555 0.000558 -0.004661 17.46838 5.76860 8.14693 0.001555 0.000558 0.004661 7.60061 2.22907 8.19989 0.001555 -0.000558 0.004661 11.27193 2.22907 1.12604 -0.001555 -0.000558 -0.004661 20.46105 6.26729 2.37252 -0.003046 0.009591 0.011487 18.14703 6.26729 6.84748 0.003046 0.009591 -0.011487 8.27925 1.73039 6.90045 0.003046 -0.009591 -0.011487 10.59328 1.73039 2.42549 -0.003046 -0.009591 0.011487 20.33152 2.32238 5.35240 0.000685 0.010785 -0.010316 18.27657 2.32238 3.86759 -0.000685 0.010785 0.010316 8.40879 5.67529 3.92056 -0.000685 -0.010785 0.010316 10.46374 5.67529 5.40537 0.000685 -0.010785 -0.010316 20.19435 1.69152 6.79059 0.010076 -0.005053 -0.007003 18.41373 1.69152 2.42940 -0.010076 -0.005053 0.007003 8.54595 6.30615 2.48237 -0.010076 0.005053 0.007003 10.32658 6.30615 6.84356 0.010076 0.005053 -0.007003 3.67275 1.99939 3.09508 0.006984 -0.009418 0.003211 15.19978 1.99939 6.23085 -0.006984 -0.009418 -0.003211 25.06756 5.99829 6.17788 -0.006984 0.009418 -0.003211 13.54052 5.99829 3.04211 0.006984 0.009418 0.003211 22.48835 3.18941 2.58475 -0.008322 0.007362 -0.004899 16.11973 3.18941 6.63524 0.008322 0.007362 0.004899 6.25195 4.80827 6.68821 0.008322 -0.007362 0.004899 12.62058 4.80827 2.63772 -0.008322 -0.007362 -0.004899 13.18613 0.00000 7.59391 0.000594 0.000000 -0.010563 5.68641 0.00000 1.73202 -0.000594 0.000000 0.010563 12.21133 0.00000 8.87048 0.001295 0.000000 -0.009857 6.66120 0.00000 0.45545 -0.001295 0.000000 0.009857 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2210447772 eV energy without entropy= -689.2210447772 energy(sigma->0) = -689.22104478 d Force = 0.1548594E-03[ 0.543E-04, 0.255E-03] d Energy = 0.1472142E-03 0.765E-05 d Force =-0.1044363E+01[-0.105E+01,-0.104E+01] d Ewald =-0.6696005E+00-0.375E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4641394E-03 (-0.4938932E-02) number of electron 559.9999945 magnetization augmentation part 35.1136792 magnetization free energy = -0.676514401394E+03 energy without entropy= -0.676514401394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9006923E-04 (-0.1115245E-03) number of electron 559.9999945 magnetization augmentation part 35.1129301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0092 1.0092 free energy = -0.676514491463E+03 energy without entropy= -0.676514491463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.6304384E-05 (-0.3277859E-05) number of electron 559.9999945 magnetization augmentation part 35.1129301 magnetization free energy = -0.676514485159E+03 energy without entropy= -0.676514485159E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2733 2 -35.2733 3 -34.8974 4 -34.8974 5 -34.8083 6 -34.8083 7 -34.8083 8 -34.8083 9 -38.9070 10 -38.9280 11 -38.8401 12 -38.8401 13 -38.8301 14 -38.8301 15 -38.8301 16 -38.8301 17 -95.0246 18 -95.0246 19 -95.0246 20 -95.0246 21 -94.6831 22 -94.6831 23 -94.6831 24 -94.6831 25 -93.7585 26 -93.7585 27 -93.2202 28 -93.2202 29 -93.0937 30 -93.0937 31 -93.0937 32 -93.0937 33 -74.2667 34 -74.2667 35 -74.2667 36 -74.2667 37 -74.5505 38 -74.5505 39 -74.5505 40 -74.5505 41 -74.4988 42 -74.4988 43 -74.4988 44 -74.4988 45 -74.7073 46 -74.7073 47 -74.7073 48 -74.7073 49 -74.3929 50 -74.3929 51 -74.3929 52 -74.3929 53 -74.3559 54 -74.3559 55 -74.3559 56 -74.3559 57 -74.6054 58 -74.6054 59 -74.6054 60 -74.6054 61 -74.0210 62 -74.0210 63 -74.0210 64 -74.0210 65 -75.0183 66 -75.0183 67 -74.6881 68 -74.6881 69 -74.9360 70 -74.9360 71 -74.9360 72 -74.9360 73 -74.6894 74 -74.6894 75 -74.6894 76 -74.6894 77 -75.2661 78 -75.2661 79 -75.2661 80 -75.2661 81 -74.9381 82 -74.9380 83 -74.9381 84 -74.9380 85 -74.9314 86 -74.9314 87 -38.5251 88 -38.5251 89 -38.9416 90 -38.9416 91 -37.8277 92 -37.8277 93 -38.7640 94 -38.7640 95 -38.0684 96 -38.0685 97 -38.0684 98 -38.0685 99 -38.4036 100 -38.4037 101 -38.4036 102 -38.4037 103 -38.0892 104 -38.0892 105 -38.0892 106 -38.0892 107 -38.3082 108 -38.3082 109 -38.3082 110 -38.3082 111 -38.9463 112 -38.9463 113 -38.9463 114 -38.9463 115 -38.7809 116 -38.7809 117 -38.7809 118 -38.7809 119 -38.4313 120 -38.4313 121 -38.4313 122 -38.4313 123 -38.2365 124 -38.2364 125 -38.2365 126 -38.2364 127 -38.4248 128 -38.4248 129 -38.5690 130 -38.5690 E-fermi : -0.0473 XC(G=0): -8.6676 alpha+bet : -7.9175 Fermi energy: -0.0472557993 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9974 2.00000 2 -27.9974 2.00000 3 -27.6407 2.00000 4 -27.6406 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5400 2.00000 8 -27.5399 2.00000 9 -23.4837 2.00000 10 -23.4742 2.00000 11 -23.4147 2.00000 12 -23.4114 2.00000 13 -23.1112 2.00000 14 -23.1056 2.00000 15 -23.0516 2.00000 16 -23.0468 2.00000 17 -20.0216 2.00000 18 -19.9912 2.00000 19 -19.9507 2.00000 20 -19.9149 2.00000 21 -19.7852 2.00000 22 -19.7633 2.00000 23 -19.7347 2.00000 24 -19.7325 2.00000 25 -19.6918 2.00000 26 -19.6655 2.00000 27 -19.6327 2.00000 28 -19.6302 2.00000 29 -19.5578 2.00000 30 -19.5492 2.00000 31 -19.5418 2.00000 32 -19.5357 2.00000 33 -19.5315 2.00000 34 -19.4979 2.00000 35 -19.4950 2.00000 36 -19.4848 2.00000 37 -19.3151 2.00000 38 -19.2849 2.00000 39 -19.2372 2.00000 40 -19.2371 2.00000 41 -19.2233 2.00000 42 -19.2156 2.00000 43 -19.1894 2.00000 44 -19.1884 2.00000 45 -19.1849 2.00000 46 -19.1785 2.00000 47 -19.1254 2.00000 48 -19.1122 2.00000 49 -19.0933 2.00000 50 -19.0609 2.00000 51 -18.9559 2.00000 52 -18.9190 2.00000 53 -18.9156 2.00000 54 -18.9092 2.00000 55 -18.8712 2.00000 56 -18.8551 2.00000 57 -18.8546 2.00000 58 -18.8514 2.00000 59 -18.8146 2.00000 60 -18.7950 2.00000 61 -18.7587 2.00000 62 -18.7353 2.00000 63 -13.4351 2.00000 64 -13.4336 2.00000 65 -12.8752 2.00000 66 -12.8695 2.00000 67 -12.8121 2.00000 68 -12.8090 2.00000 69 -12.7326 2.00000 70 -12.7302 2.00000 71 -11.5100 2.00000 72 -11.5099 2.00000 73 -11.5031 2.00000 74 -11.5008 2.00000 75 -11.4710 2.00000 76 -11.4710 2.00000 77 -11.1801 2.00000 78 -11.1751 2.00000 79 -11.1550 2.00000 80 -11.1495 2.00000 81 -11.1486 2.00000 82 -11.1444 2.00000 83 -11.1249 2.00000 84 -11.1211 2.00000 85 -11.0959 2.00000 86 -11.0922 2.00000 87 -11.0670 2.00000 88 -11.0628 2.00000 89 -11.0437 2.00000 90 -11.0392 2.00000 91 -11.0373 2.00000 92 -11.0372 2.00000 93 -11.0275 2.00000 94 -11.0255 2.00000 95 -9.4899 2.00000 96 -9.3127 2.00000 97 -9.2828 2.00000 98 -9.1071 2.00000 99 -9.0581 2.00000 100 -8.8166 2.00000 101 -8.8108 2.00000 102 -8.6632 2.00000 103 -8.0895 2.00000 104 -7.9364 2.00000 105 -7.8551 2.00000 106 -7.7095 2.00000 107 -7.6945 2.00000 108 -7.6769 2.00000 109 -7.6490 2.00000 110 -7.6147 2.00000 111 -7.5892 2.00000 112 -7.5197 2.00000 113 -7.4789 2.00000 114 -7.4546 2.00000 115 -7.4409 2.00000 116 -7.4299 2.00000 117 -7.4012 2.00000 118 -7.3382 2.00000 119 -7.3277 2.00000 120 -7.2985 2.00000 121 -7.2492 2.00000 122 -7.1836 2.00000 123 -7.1654 2.00000 124 -7.0658 2.00000 125 -7.0300 2.00000 126 -6.9688 2.00000 127 -6.9607 2.00000 128 -6.8556 2.00000 129 -6.7940 2.00000 130 -6.7416 2.00000 131 -6.6554 2.00000 132 -6.6528 2.00000 133 -6.6403 2.00000 134 -6.5968 2.00000 135 -6.5672 2.00000 136 -6.5275 2.00000 137 -6.3770 2.00000 138 -6.3750 2.00000 139 -6.3348 2.00000 140 -6.2420 2.00000 141 -6.2179 2.00000 142 -6.1955 2.00000 143 -6.0963 2.00000 144 -6.0863 2.00000 145 -5.9361 2.00000 146 -5.9357 2.00000 147 -5.7470 2.00000 148 -5.7045 2.00000 149 -5.3580 2.00000 150 -5.3192 2.00000 151 -5.1837 2.00000 152 -5.1614 2.00000 153 -4.9496 2.00000 154 -4.8657 2.00000 155 -4.8608 2.00000 156 -4.8520 2.00000 157 -4.7754 2.00000 158 -4.6925 2.00000 159 -4.6393 2.00000 160 -4.5932 2.00000 161 -4.5858 2.00000 162 -4.5373 2.00000 163 -4.4472 2.00000 164 -4.4344 2.00000 165 -4.3351 2.00000 166 -4.3038 2.00000 167 -4.1406 2.00000 168 -4.1268 2.00000 169 -3.8306 2.00000 170 -3.7517 2.00000 171 -3.7389 2.00000 172 -3.7125 2.00000 173 -3.6559 2.00000 174 -3.6145 2.00000 175 -3.5428 2.00000 176 -3.4992 2.00000 177 -3.4811 2.00000 178 -3.4535 2.00000 179 -3.4266 2.00000 180 -3.3655 2.00000 181 -3.2760 2.00000 182 -3.2713 2.00000 183 -3.2442 2.00000 184 -3.2312 2.00000 185 -3.2161 2.00000 186 -3.1925 2.00000 187 -3.1878 2.00000 188 -3.1503 2.00000 189 -3.1328 2.00000 190 -3.1030 2.00000 191 -3.0767 2.00000 192 -2.9990 2.00000 193 -2.9848 2.00000 194 -2.9789 2.00000 195 -2.9107 2.00000 196 -2.8660 2.00000 197 -2.8331 2.00000 198 -2.8267 2.00000 199 -2.8217 2.00000 200 -2.7570 2.00000 201 -2.7445 2.00000 202 -2.6934 2.00000 203 -2.5822 2.00000 204 -2.5676 2.00000 205 -2.5565 2.00000 206 -2.5250 2.00000 207 -2.5208 2.00000 208 -2.5015 2.00000 209 -2.4009 2.00000 210 -2.3799 2.00000 211 -2.3269 2.00000 212 -2.2981 2.00000 213 -2.2708 2.00000 214 -2.2455 2.00000 215 -2.2306 2.00000 216 -2.2262 2.00000 217 -2.1563 2.00000 218 -2.1283 2.00000 219 -2.0841 2.00000 220 -2.0151 2.00000 221 -1.9629 2.00000 222 -1.9540 2.00000 223 -1.9085 2.00000 224 -1.7749 2.00000 225 -1.7749 2.00000 226 -1.7513 2.00000 227 -1.7408 2.00000 228 -1.7039 2.00000 229 -1.5927 2.00000 230 -1.5813 2.00000 231 -1.5531 2.00000 232 -1.5424 2.00000 233 -1.5073 2.00000 234 -1.4953 2.00000 235 -1.4096 2.00000 236 -1.3878 2.00000 237 -1.3386 2.00000 238 -1.2824 2.00000 239 -1.2662 2.00000 240 -1.2362 2.00000 241 -1.2194 2.00000 242 -1.2003 2.00000 243 -1.1961 2.00000 244 -1.1946 2.00000 245 -1.1483 2.00000 246 -1.1012 2.00000 247 -1.0950 2.00000 248 -1.0693 2.00000 249 -1.0616 2.00000 250 -1.0534 2.00000 251 -1.0468 2.00000 252 -0.9787 2.00000 253 -0.9783 2.00000 254 -0.9575 2.00000 255 -0.9501 2.00000 256 -0.9224 2.00000 257 -0.9149 2.00000 258 -0.8865 2.00000 259 -0.8803 2.00000 260 -0.8695 2.00000 261 -0.8554 2.00000 262 -0.8550 2.00000 263 -0.8425 2.00000 264 -0.8254 2.00000 265 -0.8132 2.00000 266 -0.8122 2.00000 267 -0.7463 2.00000 268 -0.7326 2.00000 269 -0.7101 2.00000 270 -0.7084 2.00000 271 -0.6645 2.00000 272 -0.6508 2.00000 273 -0.6463 2.00000 274 -0.6461 2.00000 275 -0.5718 2.00000 276 -0.5555 2.00000 277 -0.5382 2.00000 278 -0.5353 2.00000 279 -0.3654 2.00000 280 -0.3498 2.00000 281 4.6553 0.00000 282 5.7868 0.00000 283 6.0034 0.00000 284 6.2865 0.00000 285 6.4029 0.00000 286 6.5963 0.00000 287 6.6341 0.00000 288 6.7258 0.00000 289 6.8811 0.00000 290 6.9330 0.00000 291 7.0823 0.00000 292 7.1419 0.00000 293 7.1473 0.00000 294 7.2196 0.00000 295 7.3177 0.00000 296 7.3233 0.00000 297 7.3752 0.00000 298 7.4145 0.00000 299 7.6155 0.00000 300 7.6635 0.00000 301 7.6717 0.00000 302 7.6998 0.00000 303 7.7776 0.00000 304 7.7809 0.00000 305 7.7869 0.00000 306 7.8129 0.00000 307 7.8296 0.00000 308 7.9090 0.00000 309 7.9377 0.00000 310 7.9936 0.00000 311 8.0132 0.00000 312 8.0231 0.00000 313 8.0326 0.00000 314 8.0864 0.00000 315 8.1374 0.00000 316 8.1498 0.00000 317 8.1527 0.00000 318 8.1764 0.00000 319 8.2127 0.00000 320 8.2700 0.00000 321 8.2704 0.00000 322 8.2825 0.00000 323 8.3371 0.00000 324 8.4293 0.00000 325 8.4302 0.00000 326 8.4380 0.00000 327 8.4750 0.00000 328 8.4970 0.00000 329 8.5276 0.00000 330 8.6124 0.00000 331 8.6691 0.00000 332 8.6833 0.00000 333 8.6833 0.00000 334 8.6937 0.00000 335 8.7469 0.00000 336 8.7678 0.00000 337 8.7987 0.00000 338 8.8013 0.00000 339 8.9264 0.00000 340 8.9320 0.00000 341 8.9368 0.00000 342 8.9586 0.00000 343 8.9893 0.00000 344 9.0082 0.00000 345 9.0411 0.00000 346 9.0475 0.00000 347 9.1213 0.00000 348 9.1626 0.00000 349 9.1803 0.00000 350 9.2060 0.00000 351 9.2281 0.00000 352 9.2630 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9974 2.00000 2 -27.9974 2.00000 3 -27.6407 2.00000 4 -27.6406 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5399 2.00000 8 -27.5399 2.00000 9 -23.4829 2.00000 10 -23.4750 2.00000 11 -23.4155 2.00000 12 -23.4106 2.00000 13 -23.1117 2.00000 14 -23.1051 2.00000 15 -23.0510 2.00000 16 -23.0474 2.00000 17 -20.0214 2.00000 18 -19.9916 2.00000 19 -19.9503 2.00000 20 -19.9156 2.00000 21 -19.7829 2.00000 22 -19.7626 2.00000 23 -19.7359 2.00000 24 -19.7338 2.00000 25 -19.6919 2.00000 26 -19.6639 2.00000 27 -19.6330 2.00000 28 -19.6325 2.00000 29 -19.5564 2.00000 30 -19.5512 2.00000 31 -19.5457 2.00000 32 -19.5337 2.00000 33 -19.5279 2.00000 34 -19.5005 2.00000 35 -19.4894 2.00000 36 -19.4878 2.00000 37 -19.3123 2.00000 38 -19.2874 2.00000 39 -19.2417 2.00000 40 -19.2324 2.00000 41 -19.2251 2.00000 42 -19.2173 2.00000 43 -19.1928 2.00000 44 -19.1877 2.00000 45 -19.1821 2.00000 46 -19.1776 2.00000 47 -19.1194 2.00000 48 -19.1178 2.00000 49 -19.0867 2.00000 50 -19.0664 2.00000 51 -18.9556 2.00000 52 -18.9190 2.00000 53 -18.9163 2.00000 54 -18.9094 2.00000 55 -18.8718 2.00000 56 -18.8543 2.00000 57 -18.8537 2.00000 58 -18.8516 2.00000 59 -18.8146 2.00000 60 -18.7950 2.00000 61 -18.7588 2.00000 62 -18.7354 2.00000 63 -13.4343 2.00000 64 -13.4343 2.00000 65 -12.8728 2.00000 66 -12.8721 2.00000 67 -12.8108 2.00000 68 -12.8103 2.00000 69 -12.7315 2.00000 70 -12.7310 2.00000 71 -11.5103 2.00000 72 -11.5098 2.00000 73 -11.5024 2.00000 74 -11.5015 2.00000 75 -11.4711 2.00000 76 -11.4709 2.00000 77 -11.1780 2.00000 78 -11.1778 2.00000 79 -11.1550 2.00000 80 -11.1548 2.00000 81 -11.1431 2.00000 82 -11.1430 2.00000 83 -11.1243 2.00000 84 -11.1240 2.00000 85 -11.0937 2.00000 86 -11.0937 2.00000 87 -11.0649 2.00000 88 -11.0648 2.00000 89 -11.0420 2.00000 90 -11.0416 2.00000 91 -11.0374 2.00000 92 -11.0372 2.00000 93 -11.0264 2.00000 94 -11.0264 2.00000 95 -9.4809 2.00000 96 -9.3338 2.00000 97 -9.2699 2.00000 98 -9.1364 2.00000 99 -9.0042 2.00000 100 -8.8682 2.00000 101 -8.7834 2.00000 102 -8.6661 2.00000 103 -8.0761 2.00000 104 -7.9611 2.00000 105 -7.8571 2.00000 106 -7.6966 2.00000 107 -7.6941 2.00000 108 -7.6749 2.00000 109 -7.6403 2.00000 110 -7.6331 2.00000 111 -7.5588 2.00000 112 -7.5475 2.00000 113 -7.4809 2.00000 114 -7.4381 2.00000 115 -7.4259 2.00000 116 -7.4255 2.00000 117 -7.3792 2.00000 118 -7.3719 2.00000 119 -7.3170 2.00000 120 -7.3072 2.00000 121 -7.2382 2.00000 122 -7.1818 2.00000 123 -7.1552 2.00000 124 -7.0885 2.00000 125 -7.0189 2.00000 126 -6.9936 2.00000 127 -6.9697 2.00000 128 -6.9289 2.00000 129 -6.7465 2.00000 130 -6.7152 2.00000 131 -6.6810 2.00000 132 -6.6504 2.00000 133 -6.6144 2.00000 134 -6.5727 2.00000 135 -6.5629 2.00000 136 -6.5260 2.00000 137 -6.4242 2.00000 138 -6.3464 2.00000 139 -6.3444 2.00000 140 -6.2363 2.00000 141 -6.2282 2.00000 142 -6.1961 2.00000 143 -6.0911 2.00000 144 -6.0887 2.00000 145 -5.9441 2.00000 146 -5.9260 2.00000 147 -5.7377 2.00000 148 -5.7140 2.00000 149 -5.3469 2.00000 150 -5.3264 2.00000 151 -5.2064 2.00000 152 -5.1574 2.00000 153 -4.9175 2.00000 154 -4.9027 2.00000 155 -4.8485 2.00000 156 -4.7997 2.00000 157 -4.7690 2.00000 158 -4.7356 2.00000 159 -4.6134 2.00000 160 -4.5944 2.00000 161 -4.5803 2.00000 162 -4.5612 2.00000 163 -4.4442 2.00000 164 -4.4341 2.00000 165 -4.3303 2.00000 166 -4.3271 2.00000 167 -4.1492 2.00000 168 -4.1219 2.00000 169 -3.8411 2.00000 170 -3.7666 2.00000 171 -3.7188 2.00000 172 -3.7085 2.00000 173 -3.6472 2.00000 174 -3.6200 2.00000 175 -3.5622 2.00000 176 -3.5215 2.00000 177 -3.4667 2.00000 178 -3.4592 2.00000 179 -3.4178 2.00000 180 -3.3843 2.00000 181 -3.2749 2.00000 182 -3.2492 2.00000 183 -3.2359 2.00000 184 -3.2250 2.00000 185 -3.1990 2.00000 186 -3.1815 2.00000 187 -3.1740 2.00000 188 -3.1719 2.00000 189 -3.1387 2.00000 190 -3.1019 2.00000 191 -3.0785 2.00000 192 -2.9955 2.00000 193 -2.9878 2.00000 194 -2.9595 2.00000 195 -2.9279 2.00000 196 -2.8881 2.00000 197 -2.8734 2.00000 198 -2.8241 2.00000 199 -2.7956 2.00000 200 -2.7376 2.00000 201 -2.7177 2.00000 202 -2.7049 2.00000 203 -2.5726 2.00000 204 -2.5609 2.00000 205 -2.5469 2.00000 206 -2.5323 2.00000 207 -2.5230 2.00000 208 -2.5071 2.00000 209 -2.4122 2.00000 210 -2.3754 2.00000 211 -2.3128 2.00000 212 -2.3105 2.00000 213 -2.2643 2.00000 214 -2.2527 2.00000 215 -2.2173 2.00000 216 -2.2112 2.00000 217 -2.1641 2.00000 218 -2.1342 2.00000 219 -2.1197 2.00000 220 -2.0007 2.00000 221 -1.9724 2.00000 222 -1.9482 2.00000 223 -1.8981 2.00000 224 -1.7850 2.00000 225 -1.7815 2.00000 226 -1.7488 2.00000 227 -1.7306 2.00000 228 -1.7200 2.00000 229 -1.5885 2.00000 230 -1.5860 2.00000 231 -1.5394 2.00000 232 -1.5350 2.00000 233 -1.5179 2.00000 234 -1.4647 2.00000 235 -1.4105 2.00000 236 -1.4013 2.00000 237 -1.3382 2.00000 238 -1.2835 2.00000 239 -1.2786 2.00000 240 -1.2278 2.00000 241 -1.2263 2.00000 242 -1.2019 2.00000 243 -1.1919 2.00000 244 -1.1762 2.00000 245 -1.1416 2.00000 246 -1.1211 2.00000 247 -1.1021 2.00000 248 -1.0909 2.00000 249 -1.0584 2.00000 250 -1.0308 2.00000 251 -1.0236 2.00000 252 -1.0164 2.00000 253 -0.9880 2.00000 254 -0.9649 2.00000 255 -0.9367 2.00000 256 -0.9254 2.00000 257 -0.9254 2.00000 258 -0.8982 2.00000 259 -0.8941 2.00000 260 -0.8676 2.00000 261 -0.8637 2.00000 262 -0.8242 2.00000 263 -0.8238 2.00000 264 -0.8039 2.00000 265 -0.7949 2.00000 266 -0.7810 2.00000 267 -0.7720 2.00000 268 -0.7389 2.00000 269 -0.7217 2.00000 270 -0.7209 2.00000 271 -0.6822 2.00000 272 -0.6555 2.00000 273 -0.6538 2.00000 274 -0.6378 2.00000 275 -0.5762 2.00000 276 -0.5641 2.00000 277 -0.5594 2.00000 278 -0.4801 2.00000 279 -0.3742 2.00000 280 -0.3621 2.00000 281 5.0031 0.00000 282 5.1823 0.00000 283 6.1060 0.00000 284 6.1875 0.00000 285 6.4206 0.00000 286 6.6073 0.00000 287 6.6474 0.00000 288 6.7895 0.00000 289 6.9335 0.00000 290 7.0440 0.00000 291 7.1113 0.00000 292 7.2044 0.00000 293 7.2815 0.00000 294 7.2946 0.00000 295 7.3174 0.00000 296 7.3682 0.00000 297 7.3911 0.00000 298 7.4960 0.00000 299 7.5614 0.00000 300 7.5669 0.00000 301 7.6315 0.00000 302 7.6358 0.00000 303 7.7170 0.00000 304 7.7724 0.00000 305 7.7737 0.00000 306 7.8054 0.00000 307 7.8837 0.00000 308 7.9137 0.00000 309 7.9137 0.00000 310 7.9579 0.00000 311 7.9666 0.00000 312 8.0054 0.00000 313 8.0365 0.00000 314 8.0491 0.00000 315 8.0874 0.00000 316 8.0962 0.00000 317 8.1437 0.00000 318 8.1999 0.00000 319 8.2170 0.00000 320 8.2529 0.00000 321 8.3083 0.00000 322 8.3158 0.00000 323 8.3568 0.00000 324 8.3986 0.00000 325 8.4425 0.00000 326 8.4595 0.00000 327 8.4863 0.00000 328 8.4904 0.00000 329 8.5278 0.00000 330 8.5437 0.00000 331 8.5819 0.00000 332 8.6426 0.00000 333 8.6545 0.00000 334 8.7182 0.00000 335 8.7324 0.00000 336 8.8024 0.00000 337 8.8068 0.00000 338 8.8484 0.00000 339 8.8682 0.00000 340 8.9423 0.00000 341 8.9522 0.00000 342 8.9838 0.00000 343 8.9845 0.00000 344 9.0155 0.00000 345 9.0280 0.00000 346 9.0396 0.00000 347 9.1375 0.00000 348 9.1804 0.00000 349 9.1960 0.00000 350 9.2092 0.00000 351 9.2234 0.00000 352 9.2607 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9974 2.00000 2 -27.9974 2.00000 3 -27.6407 2.00000 4 -27.6406 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5400 2.00000 8 -27.5399 2.00000 9 -23.4821 2.00000 10 -23.4758 2.00000 11 -23.4164 2.00000 12 -23.4097 2.00000 13 -23.1122 2.00000 14 -23.1046 2.00000 15 -23.0505 2.00000 16 -23.0480 2.00000 17 -20.0220 2.00000 18 -19.9909 2.00000 19 -19.9505 2.00000 20 -19.9153 2.00000 21 -19.7808 2.00000 22 -19.7628 2.00000 23 -19.7374 2.00000 24 -19.7347 2.00000 25 -19.6923 2.00000 26 -19.6625 2.00000 27 -19.6350 2.00000 28 -19.6331 2.00000 29 -19.5540 2.00000 30 -19.5525 2.00000 31 -19.5504 2.00000 32 -19.5320 2.00000 33 -19.5239 2.00000 34 -19.5032 2.00000 35 -19.4896 2.00000 36 -19.4864 2.00000 37 -19.3084 2.00000 38 -19.2897 2.00000 39 -19.2474 2.00000 40 -19.2281 2.00000 41 -19.2268 2.00000 42 -19.2185 2.00000 43 -19.1952 2.00000 44 -19.1856 2.00000 45 -19.1795 2.00000 46 -19.1790 2.00000 47 -19.1221 2.00000 48 -19.1110 2.00000 49 -19.0825 2.00000 50 -19.0732 2.00000 51 -18.9558 2.00000 52 -18.9181 2.00000 53 -18.9166 2.00000 54 -18.9103 2.00000 55 -18.8724 2.00000 56 -18.8532 2.00000 57 -18.8531 2.00000 58 -18.8523 2.00000 59 -18.8146 2.00000 60 -18.7949 2.00000 61 -18.7590 2.00000 62 -18.7355 2.00000 63 -13.4351 2.00000 64 -13.4336 2.00000 65 -12.8749 2.00000 66 -12.8701 2.00000 67 -12.8114 2.00000 68 -12.8093 2.00000 69 -12.7329 2.00000 70 -12.7296 2.00000 71 -11.5106 2.00000 72 -11.5096 2.00000 73 -11.5022 2.00000 74 -11.5017 2.00000 75 -11.4711 2.00000 76 -11.4708 2.00000 77 -11.1799 2.00000 78 -11.1753 2.00000 79 -11.1546 2.00000 80 -11.1505 2.00000 81 -11.1493 2.00000 82 -11.1438 2.00000 83 -11.1257 2.00000 84 -11.1206 2.00000 85 -11.0955 2.00000 86 -11.0932 2.00000 87 -11.0672 2.00000 88 -11.0625 2.00000 89 -11.0442 2.00000 90 -11.0386 2.00000 91 -11.0381 2.00000 92 -11.0367 2.00000 93 -11.0275 2.00000 94 -11.0256 2.00000 95 -9.4892 2.00000 96 -9.3071 2.00000 97 -9.2740 2.00000 98 -9.1226 2.00000 99 -9.0304 2.00000 100 -8.8551 2.00000 101 -8.8460 2.00000 102 -8.6118 2.00000 103 -8.0811 2.00000 104 -7.9499 2.00000 105 -7.8624 2.00000 106 -7.7276 2.00000 107 -7.6900 2.00000 108 -7.6725 2.00000 109 -7.6407 2.00000 110 -7.6155 2.00000 111 -7.6105 2.00000 112 -7.4898 2.00000 113 -7.4551 2.00000 114 -7.4516 2.00000 115 -7.4329 2.00000 116 -7.4227 2.00000 117 -7.3899 2.00000 118 -7.3494 2.00000 119 -7.3140 2.00000 120 -7.2954 2.00000 121 -7.2367 2.00000 122 -7.2120 2.00000 123 -7.1952 2.00000 124 -7.0892 2.00000 125 -7.0231 2.00000 126 -6.9705 2.00000 127 -6.9540 2.00000 128 -6.8876 2.00000 129 -6.8239 2.00000 130 -6.7486 2.00000 131 -6.6422 2.00000 132 -6.6331 2.00000 133 -6.6145 2.00000 134 -6.5663 2.00000 135 -6.5407 2.00000 136 -6.5402 2.00000 137 -6.4210 2.00000 138 -6.3691 2.00000 139 -6.3422 2.00000 140 -6.2329 2.00000 141 -6.2258 2.00000 142 -6.1896 2.00000 143 -6.1003 2.00000 144 -6.0828 2.00000 145 -5.9543 2.00000 146 -5.9138 2.00000 147 -5.7286 2.00000 148 -5.7233 2.00000 149 -5.3757 2.00000 150 -5.2782 2.00000 151 -5.2295 2.00000 152 -5.1540 2.00000 153 -4.9460 2.00000 154 -4.8985 2.00000 155 -4.8113 2.00000 156 -4.7956 2.00000 157 -4.7865 2.00000 158 -4.6891 2.00000 159 -4.6642 2.00000 160 -4.5805 2.00000 161 -4.5673 2.00000 162 -4.5591 2.00000 163 -4.5130 2.00000 164 -4.3763 2.00000 165 -4.3441 2.00000 166 -4.3332 2.00000 167 -4.1543 2.00000 168 -4.1167 2.00000 169 -3.8561 2.00000 170 -3.7426 2.00000 171 -3.7391 2.00000 172 -3.7016 2.00000 173 -3.6496 2.00000 174 -3.6396 2.00000 175 -3.5242 2.00000 176 -3.5115 2.00000 177 -3.4965 2.00000 178 -3.4322 2.00000 179 -3.4119 2.00000 180 -3.4057 2.00000 181 -3.2945 2.00000 182 -3.2714 2.00000 183 -3.2381 2.00000 184 -3.2198 2.00000 185 -3.1998 2.00000 186 -3.1759 2.00000 187 -3.1740 2.00000 188 -3.1601 2.00000 189 -3.1089 2.00000 190 -3.1008 2.00000 191 -3.0862 2.00000 192 -3.0210 2.00000 193 -3.0045 2.00000 194 -2.9450 2.00000 195 -2.9122 2.00000 196 -2.8819 2.00000 197 -2.8565 2.00000 198 -2.8117 2.00000 199 -2.7914 2.00000 200 -2.7382 2.00000 201 -2.7299 2.00000 202 -2.6854 2.00000 203 -2.5830 2.00000 204 -2.5698 2.00000 205 -2.5536 2.00000 206 -2.5404 2.00000 207 -2.5210 2.00000 208 -2.4897 2.00000 209 -2.4243 2.00000 210 -2.3738 2.00000 211 -2.3311 2.00000 212 -2.2755 2.00000 213 -2.2724 2.00000 214 -2.2654 2.00000 215 -2.2064 2.00000 216 -2.2027 2.00000 217 -2.1997 2.00000 218 -2.1113 2.00000 219 -2.0756 2.00000 220 -2.0283 2.00000 221 -1.9580 2.00000 222 -1.9580 2.00000 223 -1.9112 2.00000 224 -1.7963 2.00000 225 -1.7724 2.00000 226 -1.7695 2.00000 227 -1.7483 2.00000 228 -1.7060 2.00000 229 -1.5942 2.00000 230 -1.5707 2.00000 231 -1.5436 2.00000 232 -1.5236 2.00000 233 -1.5234 2.00000 234 -1.4587 2.00000 235 -1.4083 2.00000 236 -1.3961 2.00000 237 -1.3507 2.00000 238 -1.2799 2.00000 239 -1.2700 2.00000 240 -1.2612 2.00000 241 -1.2368 2.00000 242 -1.2045 2.00000 243 -1.1838 2.00000 244 -1.1809 2.00000 245 -1.1406 2.00000 246 -1.1238 2.00000 247 -1.0832 2.00000 248 -1.0748 2.00000 249 -1.0693 2.00000 250 -1.0482 2.00000 251 -1.0213 2.00000 252 -1.0038 2.00000 253 -0.9653 2.00000 254 -0.9623 2.00000 255 -0.9508 2.00000 256 -0.9148 2.00000 257 -0.9124 2.00000 258 -0.8971 2.00000 259 -0.8938 2.00000 260 -0.8886 2.00000 261 -0.8760 2.00000 262 -0.8393 2.00000 263 -0.8383 2.00000 264 -0.8086 2.00000 265 -0.7920 2.00000 266 -0.7736 2.00000 267 -0.7727 2.00000 268 -0.7176 2.00000 269 -0.7126 2.00000 270 -0.6994 2.00000 271 -0.6862 2.00000 272 -0.6768 2.00000 273 -0.6537 2.00000 274 -0.6383 2.00000 275 -0.5865 2.00000 276 -0.5632 2.00000 277 -0.5594 2.00000 278 -0.4887 2.00000 279 -0.3704 2.00000 280 -0.3531 2.00000 281 5.1838 0.00000 282 5.3997 0.00000 283 5.4511 0.00000 284 5.9818 0.00000 285 6.5470 0.00000 286 6.6636 0.00000 287 6.8778 0.00000 288 6.9494 0.00000 289 6.9531 0.00000 290 7.1095 0.00000 291 7.1226 0.00000 292 7.1424 0.00000 293 7.2736 0.00000 294 7.3522 0.00000 295 7.3717 0.00000 296 7.3831 0.00000 297 7.4086 0.00000 298 7.4549 0.00000 299 7.4574 0.00000 300 7.5437 0.00000 301 7.5743 0.00000 302 7.7359 0.00000 303 7.7465 0.00000 304 7.7624 0.00000 305 7.7855 0.00000 306 7.8391 0.00000 307 7.8432 0.00000 308 7.9118 0.00000 309 7.9221 0.00000 310 7.9444 0.00000 311 7.9750 0.00000 312 7.9838 0.00000 313 8.0368 0.00000 314 8.0567 0.00000 315 8.0741 0.00000 316 8.0886 0.00000 317 8.1442 0.00000 318 8.1450 0.00000 319 8.1845 0.00000 320 8.2449 0.00000 321 8.2482 0.00000 322 8.2610 0.00000 323 8.4040 0.00000 324 8.4175 0.00000 325 8.4366 0.00000 326 8.4538 0.00000 327 8.4883 0.00000 328 8.5010 0.00000 329 8.5780 0.00000 330 8.5843 0.00000 331 8.6286 0.00000 332 8.6848 0.00000 333 8.6956 0.00000 334 8.7459 0.00000 335 8.7516 0.00000 336 8.7835 0.00000 337 8.7960 0.00000 338 8.8068 0.00000 339 8.8236 0.00000 340 8.8438 0.00000 341 8.9011 0.00000 342 8.9070 0.00000 343 8.9264 0.00000 344 9.0376 0.00000 345 9.0561 0.00000 346 9.0565 0.00000 347 9.0572 0.00000 348 9.0991 0.00000 349 9.1363 0.00000 350 9.2137 0.00000 351 9.2393 0.00000 352 9.2407 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9974 2.00000 2 -27.9974 2.00000 3 -27.6407 2.00000 4 -27.6406 2.00000 5 -27.5463 2.00000 6 -27.5462 2.00000 7 -27.5400 2.00000 8 -27.5399 2.00000 9 -23.4834 2.00000 10 -23.4739 2.00000 11 -23.4145 2.00000 12 -23.4113 2.00000 13 -23.1114 2.00000 14 -23.1059 2.00000 15 -23.0517 2.00000 16 -23.0469 2.00000 17 -20.0291 2.00000 18 -20.0002 2.00000 19 -19.9439 2.00000 20 -19.9058 2.00000 21 -19.7793 2.00000 22 -19.7706 2.00000 23 -19.7321 2.00000 24 -19.7303 2.00000 25 -19.6855 2.00000 26 -19.6702 2.00000 27 -19.6328 2.00000 28 -19.6295 2.00000 29 -19.5596 2.00000 30 -19.5507 2.00000 31 -19.5486 2.00000 32 -19.5476 2.00000 33 -19.5271 2.00000 34 -19.4939 2.00000 35 -19.4869 2.00000 36 -19.4793 2.00000 37 -19.3114 2.00000 38 -19.2838 2.00000 39 -19.2371 2.00000 40 -19.2371 2.00000 41 -19.2229 2.00000 42 -19.2156 2.00000 43 -19.1918 2.00000 44 -19.1910 2.00000 45 -19.1839 2.00000 46 -19.1662 2.00000 47 -19.1205 2.00000 48 -19.1133 2.00000 49 -19.1015 2.00000 50 -19.0658 2.00000 51 -18.9549 2.00000 52 -18.9213 2.00000 53 -18.9168 2.00000 54 -18.9117 2.00000 55 -18.8714 2.00000 56 -18.8552 2.00000 57 -18.8548 2.00000 58 -18.8547 2.00000 59 -18.8139 2.00000 60 -18.7941 2.00000 61 -18.7586 2.00000 62 -18.7353 2.00000 63 -13.4375 2.00000 64 -13.4370 2.00000 65 -12.8772 2.00000 66 -12.8720 2.00000 67 -12.8022 2.00000 68 -12.8011 2.00000 69 -12.7332 2.00000 70 -12.7289 2.00000 71 -11.5110 2.00000 72 -11.5104 2.00000 73 -11.5032 2.00000 74 -11.5013 2.00000 75 -11.4742 2.00000 76 -11.4737 2.00000 77 -11.1805 2.00000 78 -11.1757 2.00000 79 -11.1555 2.00000 80 -11.1498 2.00000 81 -11.1483 2.00000 82 -11.1443 2.00000 83 -11.1265 2.00000 84 -11.1219 2.00000 85 -11.0958 2.00000 86 -11.0921 2.00000 87 -11.0672 2.00000 88 -11.0626 2.00000 89 -11.0427 2.00000 90 -11.0395 2.00000 91 -11.0388 2.00000 92 -11.0372 2.00000 93 -11.0278 2.00000 94 -11.0252 2.00000 95 -9.4516 2.00000 96 -9.2600 2.00000 97 -9.2414 2.00000 98 -9.0874 2.00000 99 -9.0578 2.00000 100 -8.8842 2.00000 101 -8.8806 2.00000 102 -8.7219 2.00000 103 -8.0525 2.00000 104 -7.9818 2.00000 105 -7.9148 2.00000 106 -7.7064 2.00000 107 -7.7002 2.00000 108 -7.6789 2.00000 109 -7.6470 2.00000 110 -7.6105 2.00000 111 -7.5926 2.00000 112 -7.5073 2.00000 113 -7.4918 2.00000 114 -7.4507 2.00000 115 -7.4369 2.00000 116 -7.4160 2.00000 117 -7.3933 2.00000 118 -7.3349 2.00000 119 -7.3059 2.00000 120 -7.2827 2.00000 121 -7.2819 2.00000 122 -7.1907 2.00000 123 -7.1390 2.00000 124 -7.0862 2.00000 125 -7.0353 2.00000 126 -6.9311 2.00000 127 -6.9132 2.00000 128 -6.9030 2.00000 129 -6.7479 2.00000 130 -6.7302 2.00000 131 -6.6788 2.00000 132 -6.6523 2.00000 133 -6.5933 2.00000 134 -6.5890 2.00000 135 -6.5591 2.00000 136 -6.5144 2.00000 137 -6.4035 2.00000 138 -6.3424 2.00000 139 -6.2819 2.00000 140 -6.2777 2.00000 141 -6.2681 2.00000 142 -6.1611 2.00000 143 -6.1325 2.00000 144 -6.1299 2.00000 145 -5.9445 2.00000 146 -5.9254 2.00000 147 -5.7435 2.00000 148 -5.7012 2.00000 149 -5.3647 2.00000 150 -5.2905 2.00000 151 -5.1629 2.00000 152 -5.1397 2.00000 153 -4.9838 2.00000 154 -4.8844 2.00000 155 -4.8397 2.00000 156 -4.8186 2.00000 157 -4.7972 2.00000 158 -4.6742 2.00000 159 -4.6592 2.00000 160 -4.6153 2.00000 161 -4.5879 2.00000 162 -4.5687 2.00000 163 -4.4720 2.00000 164 -4.3708 2.00000 165 -4.3123 2.00000 166 -4.2736 2.00000 167 -4.2300 2.00000 168 -4.2026 2.00000 169 -3.8186 2.00000 170 -3.8115 2.00000 171 -3.7772 2.00000 172 -3.6683 2.00000 173 -3.6103 2.00000 174 -3.5806 2.00000 175 -3.5144 2.00000 176 -3.4696 2.00000 177 -3.4038 2.00000 178 -3.3661 2.00000 179 -3.3592 2.00000 180 -3.3084 2.00000 181 -3.2962 2.00000 182 -3.2732 2.00000 183 -3.2118 2.00000 184 -3.2012 2.00000 185 -3.1991 2.00000 186 -3.1930 2.00000 187 -3.1535 2.00000 188 -3.1517 2.00000 189 -3.1310 2.00000 190 -3.1220 2.00000 191 -3.0751 2.00000 192 -3.0489 2.00000 193 -3.0468 2.00000 194 -2.9776 2.00000 195 -2.9435 2.00000 196 -2.9223 2.00000 197 -2.8921 2.00000 198 -2.8706 2.00000 199 -2.8106 2.00000 200 -2.7720 2.00000 201 -2.7471 2.00000 202 -2.6688 2.00000 203 -2.6263 2.00000 204 -2.6090 2.00000 205 -2.6069 2.00000 206 -2.5984 2.00000 207 -2.5320 2.00000 208 -2.5185 2.00000 209 -2.3965 2.00000 210 -2.3834 2.00000 211 -2.3294 2.00000 212 -2.3189 2.00000 213 -2.2440 2.00000 214 -2.2414 2.00000 215 -2.2045 2.00000 216 -2.1882 2.00000 217 -2.1490 2.00000 218 -2.0354 2.00000 219 -2.0144 2.00000 220 -2.0078 2.00000 221 -1.9610 2.00000 222 -1.9487 2.00000 223 -1.8677 2.00000 224 -1.7854 2.00000 225 -1.7596 2.00000 226 -1.7547 2.00000 227 -1.7491 2.00000 228 -1.7429 2.00000 229 -1.5638 2.00000 230 -1.5599 2.00000 231 -1.5404 2.00000 232 -1.5394 2.00000 233 -1.5168 2.00000 234 -1.4835 2.00000 235 -1.4324 2.00000 236 -1.4093 2.00000 237 -1.3397 2.00000 238 -1.3091 2.00000 239 -1.2760 2.00000 240 -1.2362 2.00000 241 -1.2083 2.00000 242 -1.1974 2.00000 243 -1.1856 2.00000 244 -1.1841 2.00000 245 -1.1513 2.00000 246 -1.1191 2.00000 247 -1.0877 2.00000 248 -1.0705 2.00000 249 -1.0521 2.00000 250 -1.0392 2.00000 251 -1.0068 2.00000 252 -1.0019 2.00000 253 -0.9775 2.00000 254 -0.9475 2.00000 255 -0.9410 2.00000 256 -0.9324 2.00000 257 -0.9155 2.00000 258 -0.9134 2.00000 259 -0.8999 2.00000 260 -0.8972 2.00000 261 -0.8658 2.00000 262 -0.8643 2.00000 263 -0.8491 2.00000 264 -0.8302 2.00000 265 -0.8125 2.00000 266 -0.7930 2.00000 267 -0.7520 2.00000 268 -0.7513 2.00000 269 -0.7370 2.00000 270 -0.7251 2.00000 271 -0.7241 2.00000 272 -0.6606 2.00000 273 -0.6499 2.00000 274 -0.6455 2.00000 275 -0.5737 2.00000 276 -0.5625 2.00000 277 -0.5536 2.00000 278 -0.5293 2.00000 279 -0.3688 2.00000 280 -0.3421 2.00000 281 5.2209 0.00000 282 5.4694 0.00000 283 6.2259 0.00000 284 6.2303 0.00000 285 6.3543 0.00000 286 6.4405 0.00000 287 6.5667 0.00000 288 6.7791 0.00000 289 6.8005 0.00000 290 6.8825 0.00000 291 7.0303 0.00000 292 7.0689 0.00000 293 7.1262 0.00000 294 7.1438 0.00000 295 7.2717 0.00000 296 7.3262 0.00000 297 7.3329 0.00000 298 7.3575 0.00000 299 7.3757 0.00000 300 7.6083 0.00000 301 7.6189 0.00000 302 7.6358 0.00000 303 7.7352 0.00000 304 7.7688 0.00000 305 7.7810 0.00000 306 7.8338 0.00000 307 7.8766 0.00000 308 7.9331 0.00000 309 7.9600 0.00000 310 8.0415 0.00000 311 8.0417 0.00000 312 8.0576 0.00000 313 8.0815 0.00000 314 8.0844 0.00000 315 8.1207 0.00000 316 8.1758 0.00000 317 8.2261 0.00000 318 8.2464 0.00000 319 8.2476 0.00000 320 8.2909 0.00000 321 8.3294 0.00000 322 8.3895 0.00000 323 8.3987 0.00000 324 8.4151 0.00000 325 8.4967 0.00000 326 8.5250 0.00000 327 8.5411 0.00000 328 8.5505 0.00000 329 8.5529 0.00000 330 8.5852 0.00000 331 8.5941 0.00000 332 8.7497 0.00000 333 8.7629 0.00000 334 8.7629 0.00000 335 8.7952 0.00000 336 8.7965 0.00000 337 8.8335 0.00000 338 8.8829 0.00000 339 8.8832 0.00000 340 8.9083 0.00000 341 8.9155 0.00000 342 8.9333 0.00000 343 8.9856 0.00000 344 8.9952 0.00000 345 9.0703 0.00000 346 9.0910 0.00000 347 9.1027 0.00000 348 9.1257 0.00000 349 9.1340 0.00000 350 9.1377 0.00000 351 9.2396 0.00000 352 9.2798 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9974 2.00000 2 -27.9974 2.00000 3 -27.6407 2.00000 4 -27.6407 2.00000 5 -27.5463 2.00000 6 -27.5462 2.00000 7 -27.5399 2.00000 8 -27.5399 2.00000 9 -23.4827 2.00000 10 -23.4747 2.00000 11 -23.4154 2.00000 12 -23.4104 2.00000 13 -23.1120 2.00000 14 -23.1054 2.00000 15 -23.0512 2.00000 16 -23.0475 2.00000 17 -20.0290 2.00000 18 -20.0006 2.00000 19 -19.9439 2.00000 20 -19.9064 2.00000 21 -19.7771 2.00000 22 -19.7697 2.00000 23 -19.7335 2.00000 24 -19.7326 2.00000 25 -19.6840 2.00000 26 -19.6708 2.00000 27 -19.6327 2.00000 28 -19.6313 2.00000 29 -19.5605 2.00000 30 -19.5534 2.00000 31 -19.5485 2.00000 32 -19.5447 2.00000 33 -19.5261 2.00000 34 -19.4935 2.00000 35 -19.4905 2.00000 36 -19.4766 2.00000 37 -19.3080 2.00000 38 -19.2870 2.00000 39 -19.2416 2.00000 40 -19.2321 2.00000 41 -19.2242 2.00000 42 -19.2169 2.00000 43 -19.1943 2.00000 44 -19.1888 2.00000 45 -19.1827 2.00000 46 -19.1684 2.00000 47 -19.1178 2.00000 48 -19.1149 2.00000 49 -19.0941 2.00000 50 -19.0713 2.00000 51 -18.9563 2.00000 52 -18.9215 2.00000 53 -18.9160 2.00000 54 -18.9120 2.00000 55 -18.8720 2.00000 56 -18.8559 2.00000 57 -18.8548 2.00000 58 -18.8532 2.00000 59 -18.8140 2.00000 60 -18.7943 2.00000 61 -18.7587 2.00000 62 -18.7355 2.00000 63 -13.4374 2.00000 64 -13.4370 2.00000 65 -12.8748 2.00000 66 -12.8745 2.00000 67 -12.8020 2.00000 68 -12.8013 2.00000 69 -12.7310 2.00000 70 -12.7308 2.00000 71 -11.5111 2.00000 72 -11.5107 2.00000 73 -11.5026 2.00000 74 -11.5018 2.00000 75 -11.4741 2.00000 76 -11.4738 2.00000 77 -11.1784 2.00000 78 -11.1784 2.00000 79 -11.1551 2.00000 80 -11.1547 2.00000 81 -11.1432 2.00000 82 -11.1430 2.00000 83 -11.1256 2.00000 84 -11.1253 2.00000 85 -11.0936 2.00000 86 -11.0936 2.00000 87 -11.0649 2.00000 88 -11.0648 2.00000 89 -11.0413 2.00000 90 -11.0410 2.00000 91 -11.0383 2.00000 92 -11.0381 2.00000 93 -11.0264 2.00000 94 -11.0262 2.00000 95 -9.4518 2.00000 96 -9.2593 2.00000 97 -9.2397 2.00000 98 -9.0818 2.00000 99 -9.0586 2.00000 100 -8.8948 2.00000 101 -8.8809 2.00000 102 -8.7178 2.00000 103 -8.0504 2.00000 104 -7.9848 2.00000 105 -7.9129 2.00000 106 -7.7121 2.00000 107 -7.7099 2.00000 108 -7.6618 2.00000 109 -7.6451 2.00000 110 -7.6080 2.00000 111 -7.5702 2.00000 112 -7.5643 2.00000 113 -7.5112 2.00000 114 -7.4369 2.00000 115 -7.4171 2.00000 116 -7.3901 2.00000 117 -7.3762 2.00000 118 -7.3597 2.00000 119 -7.2994 2.00000 120 -7.2819 2.00000 121 -7.2705 2.00000 122 -7.1948 2.00000 123 -7.1517 2.00000 124 -7.0830 2.00000 125 -7.0571 2.00000 126 -6.9226 2.00000 127 -6.9022 2.00000 128 -6.8927 2.00000 129 -6.7690 2.00000 130 -6.7328 2.00000 131 -6.6863 2.00000 132 -6.6783 2.00000 133 -6.5872 2.00000 134 -6.5598 2.00000 135 -6.5508 2.00000 136 -6.5408 2.00000 137 -6.3854 2.00000 138 -6.3065 2.00000 139 -6.3033 2.00000 140 -6.2879 2.00000 141 -6.2645 2.00000 142 -6.1534 2.00000 143 -6.1488 2.00000 144 -6.1296 2.00000 145 -5.9396 2.00000 146 -5.9286 2.00000 147 -5.7311 2.00000 148 -5.7147 2.00000 149 -5.3395 2.00000 150 -5.3006 2.00000 151 -5.1683 2.00000 152 -5.1608 2.00000 153 -4.9377 2.00000 154 -4.9375 2.00000 155 -4.8274 2.00000 156 -4.8000 2.00000 157 -4.7658 2.00000 158 -4.7370 2.00000 159 -4.6243 2.00000 160 -4.6031 2.00000 161 -4.6030 2.00000 162 -4.5758 2.00000 163 -4.4339 2.00000 164 -4.4237 2.00000 165 -4.3108 2.00000 166 -4.2806 2.00000 167 -4.2356 2.00000 168 -4.1967 2.00000 169 -3.8232 2.00000 170 -3.8160 2.00000 171 -3.7708 2.00000 172 -3.6560 2.00000 173 -3.6002 2.00000 174 -3.5970 2.00000 175 -3.5241 2.00000 176 -3.4554 2.00000 177 -3.3864 2.00000 178 -3.3577 2.00000 179 -3.3521 2.00000 180 -3.3378 2.00000 181 -3.3154 2.00000 182 -3.2567 2.00000 183 -3.2310 2.00000 184 -3.2169 2.00000 185 -3.1958 2.00000 186 -3.1797 2.00000 187 -3.1674 2.00000 188 -3.1348 2.00000 189 -3.1203 2.00000 190 -3.1074 2.00000 191 -3.0736 2.00000 192 -3.0614 2.00000 193 -3.0392 2.00000 194 -2.9640 2.00000 195 -2.9378 2.00000 196 -2.9175 2.00000 197 -2.8775 2.00000 198 -2.8653 2.00000 199 -2.7841 2.00000 200 -2.7789 2.00000 201 -2.7446 2.00000 202 -2.7383 2.00000 203 -2.6304 2.00000 204 -2.6259 2.00000 205 -2.6027 2.00000 206 -2.5796 2.00000 207 -2.5337 2.00000 208 -2.5239 2.00000 209 -2.3888 2.00000 210 -2.3566 2.00000 211 -2.3293 2.00000 212 -2.3143 2.00000 213 -2.2576 2.00000 214 -2.2498 2.00000 215 -2.1885 2.00000 216 -2.1810 2.00000 217 -2.1661 2.00000 218 -2.0510 2.00000 219 -2.0424 2.00000 220 -1.9741 2.00000 221 -1.9574 2.00000 222 -1.9528 2.00000 223 -1.8745 2.00000 224 -1.7762 2.00000 225 -1.7740 2.00000 226 -1.7651 2.00000 227 -1.7562 2.00000 228 -1.7426 2.00000 229 -1.5688 2.00000 230 -1.5530 2.00000 231 -1.5458 2.00000 232 -1.5350 2.00000 233 -1.4923 2.00000 234 -1.4782 2.00000 235 -1.4368 2.00000 236 -1.4019 2.00000 237 -1.3431 2.00000 238 -1.3201 2.00000 239 -1.2744 2.00000 240 -1.2312 2.00000 241 -1.2105 2.00000 242 -1.1980 2.00000 243 -1.1881 2.00000 244 -1.1836 2.00000 245 -1.1346 2.00000 246 -1.1325 2.00000 247 -1.1015 2.00000 248 -1.0592 2.00000 249 -1.0582 2.00000 250 -1.0304 2.00000 251 -1.0073 2.00000 252 -0.9942 2.00000 253 -0.9888 2.00000 254 -0.9875 2.00000 255 -0.9456 2.00000 256 -0.9375 2.00000 257 -0.9112 2.00000 258 -0.9005 2.00000 259 -0.8984 2.00000 260 -0.8827 2.00000 261 -0.8572 2.00000 262 -0.8445 2.00000 263 -0.8250 2.00000 264 -0.8165 2.00000 265 -0.8039 2.00000 266 -0.7933 2.00000 267 -0.7874 2.00000 268 -0.7594 2.00000 269 -0.7272 2.00000 270 -0.7254 2.00000 271 -0.7160 2.00000 272 -0.6788 2.00000 273 -0.6547 2.00000 274 -0.6479 2.00000 275 -0.5957 2.00000 276 -0.5779 2.00000 277 -0.5632 2.00000 278 -0.4761 2.00000 279 -0.3700 2.00000 280 -0.3601 2.00000 281 5.3891 0.00000 282 5.7013 0.00000 283 5.8020 0.00000 284 5.8781 0.00000 285 6.4096 0.00000 286 6.4782 0.00000 287 6.6163 0.00000 288 6.7518 0.00000 289 6.7607 0.00000 290 6.9050 0.00000 291 7.0984 0.00000 292 7.1028 0.00000 293 7.1690 0.00000 294 7.2755 0.00000 295 7.3006 0.00000 296 7.3737 0.00000 297 7.3771 0.00000 298 7.4691 0.00000 299 7.5128 0.00000 300 7.5206 0.00000 301 7.5923 0.00000 302 7.6502 0.00000 303 7.6572 0.00000 304 7.7989 0.00000 305 7.8282 0.00000 306 7.8398 0.00000 307 7.8858 0.00000 308 7.9175 0.00000 309 7.9235 0.00000 310 7.9574 0.00000 311 8.0299 0.00000 312 8.0379 0.00000 313 8.0659 0.00000 314 8.1141 0.00000 315 8.1297 0.00000 316 8.1652 0.00000 317 8.1992 0.00000 318 8.2083 0.00000 319 8.2588 0.00000 320 8.2598 0.00000 321 8.3751 0.00000 322 8.3790 0.00000 323 8.4087 0.00000 324 8.4261 0.00000 325 8.4689 0.00000 326 8.4702 0.00000 327 8.5107 0.00000 328 8.5252 0.00000 329 8.5472 0.00000 330 8.5776 0.00000 331 8.6347 0.00000 332 8.6352 0.00000 333 8.6843 0.00000 334 8.7138 0.00000 335 8.7707 0.00000 336 8.7937 0.00000 337 8.8162 0.00000 338 8.8174 0.00000 339 8.8523 0.00000 340 8.9288 0.00000 341 8.9462 0.00000 342 8.9950 0.00000 343 9.0454 0.00000 344 9.0455 0.00000 345 9.0954 0.00000 346 9.1059 0.00000 347 9.1565 0.00000 348 9.1619 0.00000 349 9.1724 0.00000 350 9.1866 0.00000 351 9.1996 0.00000 352 9.2774 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9974 2.00000 2 -27.9974 2.00000 3 -27.6407 2.00000 4 -27.6406 2.00000 5 -27.5463 2.00000 6 -27.5462 2.00000 7 -27.5400 2.00000 8 -27.5399 2.00000 9 -23.4819 2.00000 10 -23.4755 2.00000 11 -23.4163 2.00000 12 -23.4096 2.00000 13 -23.1125 2.00000 14 -23.1049 2.00000 15 -23.0507 2.00000 16 -23.0481 2.00000 17 -20.0296 2.00000 18 -19.9998 2.00000 19 -19.9442 2.00000 20 -19.9058 2.00000 21 -19.7750 2.00000 22 -19.7703 2.00000 23 -19.7367 2.00000 24 -19.7326 2.00000 25 -19.6815 2.00000 26 -19.6713 2.00000 27 -19.6332 2.00000 28 -19.6320 2.00000 29 -19.5598 2.00000 30 -19.5541 2.00000 31 -19.5528 2.00000 32 -19.5398 2.00000 33 -19.5259 2.00000 34 -19.4966 2.00000 35 -19.4905 2.00000 36 -19.4743 2.00000 37 -19.3039 2.00000 38 -19.2893 2.00000 39 -19.2474 2.00000 40 -19.2268 2.00000 41 -19.2262 2.00000 42 -19.2178 2.00000 43 -19.1969 2.00000 44 -19.1837 2.00000 45 -19.1834 2.00000 46 -19.1715 2.00000 47 -19.1210 2.00000 48 -19.1060 2.00000 49 -19.0913 2.00000 50 -19.0767 2.00000 51 -18.9556 2.00000 52 -18.9214 2.00000 53 -18.9171 2.00000 54 -18.9126 2.00000 55 -18.8726 2.00000 56 -18.8564 2.00000 57 -18.8532 2.00000 58 -18.8530 2.00000 59 -18.8139 2.00000 60 -18.7943 2.00000 61 -18.7588 2.00000 62 -18.7356 2.00000 63 -13.4378 2.00000 64 -13.4366 2.00000 65 -12.8768 2.00000 66 -12.8724 2.00000 67 -12.8029 2.00000 68 -12.8001 2.00000 69 -12.7332 2.00000 70 -12.7287 2.00000 71 -11.5111 2.00000 72 -11.5108 2.00000 73 -11.5040 2.00000 74 -11.5005 2.00000 75 -11.4740 2.00000 76 -11.4738 2.00000 77 -11.1804 2.00000 78 -11.1758 2.00000 79 -11.1551 2.00000 80 -11.1506 2.00000 81 -11.1490 2.00000 82 -11.1438 2.00000 83 -11.1275 2.00000 84 -11.1212 2.00000 85 -11.0954 2.00000 86 -11.0931 2.00000 87 -11.0675 2.00000 88 -11.0621 2.00000 89 -11.0430 2.00000 90 -11.0395 2.00000 91 -11.0391 2.00000 92 -11.0369 2.00000 93 -11.0277 2.00000 94 -11.0249 2.00000 95 -9.4518 2.00000 96 -9.2577 2.00000 97 -9.2373 2.00000 98 -9.0719 2.00000 99 -9.0664 2.00000 100 -8.8960 2.00000 101 -8.8898 2.00000 102 -8.7131 2.00000 103 -8.0533 2.00000 104 -7.9808 2.00000 105 -7.9117 2.00000 106 -7.7321 2.00000 107 -7.6953 2.00000 108 -7.6709 2.00000 109 -7.6404 2.00000 110 -7.6094 2.00000 111 -7.5998 2.00000 112 -7.5114 2.00000 113 -7.4987 2.00000 114 -7.4453 2.00000 115 -7.4365 2.00000 116 -7.4000 2.00000 117 -7.3856 2.00000 118 -7.3213 2.00000 119 -7.2941 2.00000 120 -7.2931 2.00000 121 -7.2708 2.00000 122 -7.1819 2.00000 123 -7.1772 2.00000 124 -7.1032 2.00000 125 -7.0330 2.00000 126 -6.9123 2.00000 127 -6.9002 2.00000 128 -6.8867 2.00000 129 -6.7870 2.00000 130 -6.7549 2.00000 131 -6.6708 2.00000 132 -6.6352 2.00000 133 -6.6312 2.00000 134 -6.6244 2.00000 135 -6.5285 2.00000 136 -6.5052 2.00000 137 -6.3677 2.00000 138 -6.3078 2.00000 139 -6.3041 2.00000 140 -6.2868 2.00000 141 -6.2634 2.00000 142 -6.1790 2.00000 143 -6.1303 2.00000 144 -6.1288 2.00000 145 -5.9552 2.00000 146 -5.9087 2.00000 147 -5.7311 2.00000 148 -5.7224 2.00000 149 -5.3517 2.00000 150 -5.2435 2.00000 151 -5.2077 2.00000 152 -5.1569 2.00000 153 -4.9618 2.00000 154 -4.9295 2.00000 155 -4.8228 2.00000 156 -4.8197 2.00000 157 -4.7829 2.00000 158 -4.6695 2.00000 159 -4.6421 2.00000 160 -4.6024 2.00000 161 -4.5914 2.00000 162 -4.5813 2.00000 163 -4.4771 2.00000 164 -4.4078 2.00000 165 -4.3047 2.00000 166 -4.2887 2.00000 167 -4.2319 2.00000 168 -4.2018 2.00000 169 -3.8162 2.00000 170 -3.8162 2.00000 171 -3.7833 2.00000 172 -3.6508 2.00000 173 -3.6202 2.00000 174 -3.5822 2.00000 175 -3.4906 2.00000 176 -3.4469 2.00000 177 -3.3898 2.00000 178 -3.3739 2.00000 179 -3.3493 2.00000 180 -3.3314 2.00000 181 -3.3082 2.00000 182 -3.2790 2.00000 183 -3.2416 2.00000 184 -3.2125 2.00000 185 -3.1822 2.00000 186 -3.1696 2.00000 187 -3.1609 2.00000 188 -3.1200 2.00000 189 -3.1180 2.00000 190 -3.1035 2.00000 191 -3.0919 2.00000 192 -3.0594 2.00000 193 -3.0351 2.00000 194 -2.9915 2.00000 195 -2.9532 2.00000 196 -2.9407 2.00000 197 -2.8721 2.00000 198 -2.8343 2.00000 199 -2.7940 2.00000 200 -2.7666 2.00000 201 -2.7355 2.00000 202 -2.7269 2.00000 203 -2.6356 2.00000 204 -2.6250 2.00000 205 -2.6099 2.00000 206 -2.5667 2.00000 207 -2.5288 2.00000 208 -2.5156 2.00000 209 -2.4266 2.00000 210 -2.3450 2.00000 211 -2.3211 2.00000 212 -2.3099 2.00000 213 -2.2720 2.00000 214 -2.2429 2.00000 215 -2.1994 2.00000 216 -2.1689 2.00000 217 -2.1613 2.00000 218 -2.0640 2.00000 219 -2.0043 2.00000 220 -1.9968 2.00000 221 -1.9686 2.00000 222 -1.9626 2.00000 223 -1.8776 2.00000 224 -1.7934 2.00000 225 -1.7684 2.00000 226 -1.7667 2.00000 227 -1.7598 2.00000 228 -1.7447 2.00000 229 -1.5639 2.00000 230 -1.5498 2.00000 231 -1.5446 2.00000 232 -1.5352 2.00000 233 -1.4797 2.00000 234 -1.4766 2.00000 235 -1.4284 2.00000 236 -1.3982 2.00000 237 -1.3454 2.00000 238 -1.3078 2.00000 239 -1.2646 2.00000 240 -1.2643 2.00000 241 -1.2244 2.00000 242 -1.2187 2.00000 243 -1.1875 2.00000 244 -1.1864 2.00000 245 -1.1581 2.00000 246 -1.1380 2.00000 247 -1.0830 2.00000 248 -1.0735 2.00000 249 -1.0468 2.00000 250 -1.0178 2.00000 251 -1.0094 2.00000 252 -0.9961 2.00000 253 -0.9588 2.00000 254 -0.9493 2.00000 255 -0.9318 2.00000 256 -0.9214 2.00000 257 -0.9195 2.00000 258 -0.9175 2.00000 259 -0.8938 2.00000 260 -0.8686 2.00000 261 -0.8675 2.00000 262 -0.8667 2.00000 263 -0.8582 2.00000 264 -0.8232 2.00000 265 -0.8211 2.00000 266 -0.7835 2.00000 267 -0.7640 2.00000 268 -0.7345 2.00000 269 -0.7328 2.00000 270 -0.7203 2.00000 271 -0.7148 2.00000 272 -0.6834 2.00000 273 -0.6527 2.00000 274 -0.6514 2.00000 275 -0.6111 2.00000 276 -0.5936 2.00000 277 -0.5560 2.00000 278 -0.4843 2.00000 279 -0.3593 2.00000 280 -0.3570 2.00000 281 5.4739 0.00000 282 5.7262 0.00000 283 5.9524 0.00000 284 5.9925 0.00000 285 6.0547 0.00000 286 6.2289 0.00000 287 6.3582 0.00000 288 6.7204 0.00000 289 7.0048 0.00000 290 7.0157 0.00000 291 7.1589 0.00000 292 7.2222 0.00000 293 7.2348 0.00000 294 7.2846 0.00000 295 7.3382 0.00000 296 7.3864 0.00000 297 7.3968 0.00000 298 7.3969 0.00000 299 7.4615 0.00000 300 7.5891 0.00000 301 7.6229 0.00000 302 7.6694 0.00000 303 7.7603 0.00000 304 7.7653 0.00000 305 7.7876 0.00000 306 7.8538 0.00000 307 7.8929 0.00000 308 7.8998 0.00000 309 7.9096 0.00000 310 7.9910 0.00000 311 8.0117 0.00000 312 8.0539 0.00000 313 8.0851 0.00000 314 8.1210 0.00000 315 8.1431 0.00000 316 8.1552 0.00000 317 8.1557 0.00000 318 8.2287 0.00000 319 8.2338 0.00000 320 8.2712 0.00000 321 8.3019 0.00000 322 8.3378 0.00000 323 8.3671 0.00000 324 8.3774 0.00000 325 8.4220 0.00000 326 8.4399 0.00000 327 8.4662 0.00000 328 8.5522 0.00000 329 8.5710 0.00000 330 8.6151 0.00000 331 8.6294 0.00000 332 8.6752 0.00000 333 8.7172 0.00000 334 8.7702 0.00000 335 8.7706 0.00000 336 8.7855 0.00000 337 8.8057 0.00000 338 8.8677 0.00000 339 8.8747 0.00000 340 8.8899 0.00000 341 8.9161 0.00000 342 8.9232 0.00000 343 8.9515 0.00000 344 9.0493 0.00000 345 9.0556 0.00000 346 9.1011 0.00000 347 9.1863 0.00000 348 9.2128 0.00000 349 9.2189 0.00000 350 9.2332 0.00000 351 9.2625 0.00000 352 9.2721 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.149 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.149 -2.159 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.729 0.000 -0.000 -16.483 0.000 -0.000 -0.001 -0.001 0.000 -16.731 0.001 0.000 -16.485 0.001 -0.001 -0.001 -0.000 0.001 -16.730 -0.000 0.001 -16.484 0.000 0.000 -16.483 0.000 -0.000 -16.233 0.000 -0.000 -0.001 -0.001 0.000 -16.485 0.001 0.000 -16.236 0.001 -0.001 -0.001 -0.000 0.001 -16.484 -0.000 0.001 -16.235 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.086 0.016 0.000 -0.074 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.386 0.000 0.000 -1.358 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.018 0.086 0.000 3.229 -0.001 0.000 -1.235 0.010 0.000 0.000 0.033 -0.013 -0.005 -0.025 0.016 0.000 -0.001 3.328 0.000 0.010 -1.317 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.358 0.000 0.000 1.341 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.074 0.000 -1.235 0.010 0.000 1.251 -0.019 0.000 0.000 -0.027 0.014 0.005 0.026 -0.002 0.000 0.010 -1.317 0.000 -0.019 1.317 0.000 0.000 0.014 0.008 0.011 0.000 0.000 0.035 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2996890 Edisp (eV): -12.70700 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.43750 1160.43750 1160.43750 Ewald -5414.71641 -8321.49384 -7304.90174 0.00000 -0.00000 408.99903 Hartree 5835.82060 3877.11130 4328.29898 0.00001 0.00003 270.97294 E(xc) -2509.77537 -2514.31191 -2511.07873 0.00014 0.00002 1.25570 Local -8710.48916 -4053.46634 -5319.17230 0.00176 -0.00003 -655.38645 n-local -688.30266 -696.77771 -688.68596 -0.01452 -0.00007 -1.75347 augment 157.29126 170.34191 156.25589 -0.00175 -0.00007 -0.75205 Kinetic 10184.02453 10393.11716 10192.50005 0.06254 0.00105 -23.46486 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.81819 -14.87685 -13.56913 -0.00000 0.00000 0.31433 ------------------------------------------------------------------------------------- Total 0.47209 0.08123 0.08456 0.00000 0.00000 0.18517 in kB 0.50832 0.08746 0.09105 0.00000 0.00000 0.19938 external pressure = 0.23 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.00 direct lattice vectors reciprocal lattice vectors 19.736067347 0.000000000 -0.105486716 0.050693442 -0.062518714 0.004637447 9.868033673 7.997605385 -0.052743358 0.000000000 0.125037427 0.000000000 -0.862824316 0.000000000 9.431813456 0.000566963 0.000000000 0.106076015 length of vectors 19.736349251 12.702069215 9.471196908 0.080622085 0.125037427 0.106077531 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.143E-04 0.500E+02 0.127E+03 0.447E-11 -.505E+02 0.585E+00 -.271E-19 0.498E+00 0.992E-03 -.843E-07 0.179E-02 0.128E+03 -.143E-04 -.500E+02 -.127E+03 -.307E-11 0.505E+02 -.585E+00 0.271E-19 -.498E+00 -.992E-03 0.843E-07 -.179E-02 -.134E+03 -.319E-05 0.581E+02 0.133E+03 0.516E-11 -.583E+02 0.689E+00 0.000E+00 0.201E+00 0.669E-03 0.236E-06 -.325E-02 0.134E+03 0.319E-05 -.581E+02 -.133E+03 -.586E-11 0.583E+02 -.689E+00 0.000E+00 -.201E+00 -.669E-03 -.236E-06 0.325E-02 -.354E+02 -.765E+02 -.649E+02 0.348E+02 0.759E+02 0.655E+02 0.486E+00 0.581E+00 -.458E+00 -.897E-03 0.777E-03 0.716E-03 0.354E+02 -.765E+02 0.649E+02 -.348E+02 0.759E+02 -.655E+02 -.486E+00 0.581E+00 0.458E+00 0.897E-03 0.777E-03 -.716E-03 0.354E+02 0.765E+02 0.649E+02 -.348E+02 -.759E+02 -.655E+02 -.486E+00 -.581E+00 0.458E+00 0.897E-03 -.777E-03 -.716E-03 -.354E+02 0.765E+02 -.649E+02 0.348E+02 -.759E+02 0.655E+02 0.486E+00 -.581E+00 -.458E+00 -.897E-03 -.777E-03 0.716E-03 -.694E-12 -.484E-13 -.211E-11 0.400E-12 -.852E-12 -.211E-12 -.631E-28 0.000E+00 -.505E-28 0.165E-12 0.121E-11 -.468E-12 -.712E-14 0.156E-12 0.546E-13 0.684E-12 0.118E-11 -.340E-12 -.590E-28 0.000E+00 -.316E-29 -.986E-12 0.208E-12 0.155E-11 -.729E-13 -.105E-13 -.393E-13 -.163E-11 0.938E-12 -.214E-11 -.151E-27 0.000E+00 0.202E-27 0.892E-12 -.972E-13 -.506E-12 -.470E-12 -.317E-12 0.189E-11 -.359E-11 -.855E-12 -.353E-11 0.177E-27 0.000E+00 0.000E+00 -.560E-12 0.200E-11 -.192E-12 -.157E+01 0.152E+01 0.363E+01 0.153E+01 -.137E+01 -.406E+01 0.499E-01 -.112E+00 0.422E+00 0.196E-04 -.353E-04 -.385E-03 0.157E+01 0.152E+01 -.363E+01 -.153E+01 -.137E+01 0.406E+01 -.499E-01 -.112E+00 -.422E+00 -.195E-04 -.353E-04 0.385E-03 0.157E+01 -.152E+01 -.363E+01 -.153E+01 0.137E+01 0.406E+01 -.499E-01 0.112E+00 -.422E+00 -.196E-04 0.353E-04 0.385E-03 -.157E+01 -.152E+01 0.363E+01 0.153E+01 0.137E+01 -.406E+01 0.499E-01 0.112E+00 0.422E+00 0.195E-04 0.353E-04 -.385E-03 -.556E+02 -.253E+00 -.311E+01 0.547E+02 -.148E+01 0.391E+01 0.989E+00 0.175E+01 -.814E+00 0.390E-02 0.235E-02 -.550E-03 0.556E+02 -.253E+00 0.311E+01 -.547E+02 -.148E+01 -.391E+01 -.989E+00 0.175E+01 0.814E+00 -.390E-02 0.235E-02 0.550E-03 0.556E+02 0.253E+00 0.311E+01 -.547E+02 0.148E+01 -.391E+01 -.989E+00 -.175E+01 0.814E+00 -.390E-02 -.235E-02 0.550E-03 -.556E+02 0.253E+00 -.311E+01 0.547E+02 0.148E+01 0.391E+01 0.989E+00 -.175E+01 -.814E+00 0.390E-02 -.235E-02 -.550E-03 0.473E+02 0.235E+01 0.104E+02 -.498E+02 -.122E+01 -.102E+02 0.240E+01 -.112E+01 -.214E+00 -.110E-02 -.271E-04 0.195E-02 -.473E+02 0.235E+01 -.104E+02 0.498E+02 -.122E+01 0.102E+02 -.240E+01 -.112E+01 0.214E+00 0.110E-02 -.270E-04 -.195E-02 -.473E+02 -.235E+01 -.104E+02 0.498E+02 0.122E+01 0.102E+02 -.240E+01 0.112E+01 0.214E+00 0.110E-02 0.271E-04 -.195E-02 0.473E+02 -.235E+01 0.104E+02 -.498E+02 0.122E+01 -.102E+02 0.240E+01 0.112E+01 -.214E+00 -.110E-02 0.270E-04 0.195E-02 0.137E+02 -.631E-05 -.546E+02 -.141E+02 0.147E-11 0.548E+02 0.411E+00 0.542E-19 -.224E+00 0.381E-02 0.591E-06 -.420E-02 -.137E+02 0.631E-05 0.546E+02 0.141E+02 -.536E-11 -.548E+02 -.411E+00 -.542E-19 0.224E+00 -.381E-02 -.591E-06 0.420E-02 0.316E+02 -.200E-05 0.742E+02 -.322E+02 0.630E-11 -.747E+02 0.598E+00 -.542E-19 0.580E+00 -.824E-03 0.132E-06 -.596E-02 -.316E+02 0.200E-05 -.742E+02 0.322E+02 -.476E-11 0.747E+02 -.598E+00 0.542E-19 -.580E+00 0.824E-03 -.132E-06 0.596E-02 0.196E+02 -.790E+02 0.294E+02 -.199E+02 0.792E+02 -.298E+02 0.276E+00 -.131E+00 0.333E+00 0.170E-02 0.176E-02 0.254E-02 -.196E+02 -.790E+02 -.294E+02 0.199E+02 0.792E+02 0.298E+02 -.276E+00 -.131E+00 -.333E+00 -.170E-02 0.176E-02 -.254E-02 -.196E+02 0.790E+02 -.294E+02 0.199E+02 -.792E+02 0.298E+02 -.276E+00 0.131E+00 -.333E+00 -.170E-02 -.176E-02 -.254E-02 0.196E+02 0.790E+02 0.294E+02 -.199E+02 -.792E+02 -.298E+02 0.276E+00 0.131E+00 0.333E+00 0.170E-02 -.176E-02 0.254E-02 0.262E+02 -.216E+03 0.966E+02 -.362E+02 0.252E+03 -.116E+03 0.101E+02 -.356E+02 0.196E+02 0.148E-02 0.394E-05 0.619E-03 -.262E+02 -.216E+03 -.966E+02 0.362E+02 0.252E+03 0.116E+03 -.101E+02 -.356E+02 -.196E+02 -.148E-02 0.402E-05 -.619E-03 -.262E+02 0.216E+03 -.966E+02 0.362E+02 -.252E+03 0.116E+03 -.101E+02 0.356E+02 -.196E+02 -.148E-02 -.394E-05 -.619E-03 0.262E+02 0.216E+03 0.966E+02 -.362E+02 -.252E+03 -.116E+03 0.101E+02 0.356E+02 0.196E+02 0.148E-02 -.402E-05 0.619E-03 0.591E+01 0.225E+03 0.114E+03 -.147E+02 -.261E+03 -.136E+03 0.877E+01 0.361E+02 0.219E+02 0.455E-03 -.711E-02 -.160E-01 -.591E+01 0.225E+03 -.114E+03 0.147E+02 -.261E+03 0.136E+03 -.877E+01 0.361E+02 -.219E+02 -.455E-03 -.711E-02 0.160E-01 -.591E+01 -.225E+03 -.114E+03 0.147E+02 0.261E+03 0.136E+03 -.877E+01 -.361E+02 -.219E+02 -.455E-03 0.711E-02 0.160E-01 0.591E+01 -.225E+03 0.114E+03 -.147E+02 0.261E+03 -.136E+03 0.877E+01 -.361E+02 0.219E+02 0.455E-03 0.711E-02 -.160E-01 0.346E+02 0.387E+01 -.236E+03 -.489E+02 -.472E+01 0.277E+03 0.144E+02 0.829E+00 -.416E+02 0.229E-03 0.269E-02 0.146E-01 -.346E+02 0.387E+01 0.236E+03 0.489E+02 -.472E+01 -.277E+03 -.144E+02 0.829E+00 0.416E+02 -.229E-03 0.269E-02 -.146E-01 -.346E+02 -.387E+01 0.236E+03 0.489E+02 0.472E+01 -.277E+03 -.144E+02 -.829E+00 0.416E+02 -.229E-03 -.269E-02 -.146E-01 0.346E+02 -.387E+01 -.236E+03 -.489E+02 0.472E+01 0.277E+03 0.144E+02 -.829E+00 -.416E+02 0.229E-03 -.269E-02 0.146E-01 -.128E+02 -.202E+03 0.106E+03 0.454E+01 0.236E+03 -.124E+03 0.832E+01 -.340E+02 0.176E+02 0.446E-02 0.348E-02 -.603E-02 0.128E+02 -.202E+03 -.106E+03 -.454E+01 0.236E+03 0.124E+03 -.832E+01 -.340E+02 -.176E+02 -.446E-02 0.348E-02 0.603E-02 0.128E+02 0.202E+03 -.106E+03 -.454E+01 -.236E+03 0.124E+03 -.832E+01 0.340E+02 -.176E+02 -.446E-02 -.348E-02 0.603E-02 -.128E+02 0.202E+03 0.106E+03 0.454E+01 -.236E+03 -.124E+03 0.832E+01 0.340E+02 0.176E+02 0.446E-02 -.348E-02 -.603E-02 0.154E+02 0.195E+03 0.108E+03 -.262E+02 -.228E+03 -.125E+03 0.109E+02 0.326E+02 0.176E+02 0.946E-03 0.658E-03 -.999E-02 -.154E+02 0.195E+03 -.108E+03 0.262E+02 -.228E+03 0.125E+03 -.109E+02 0.326E+02 -.176E+02 -.946E-03 0.658E-03 0.999E-02 -.154E+02 -.195E+03 -.108E+03 0.262E+02 0.228E+03 0.125E+03 -.109E+02 -.326E+02 -.176E+02 -.946E-03 -.658E-03 0.999E-02 0.154E+02 -.195E+03 0.108E+03 -.262E+02 0.228E+03 -.125E+03 0.109E+02 -.326E+02 0.176E+02 0.946E-03 -.658E-03 -.999E-02 0.292E+02 -.250E+01 -.218E+03 -.416E+02 0.350E+01 0.257E+03 0.124E+02 -.984E+00 -.388E+02 -.127E-02 -.279E-02 -.973E-03 -.292E+02 -.250E+01 0.218E+03 0.416E+02 0.350E+01 -.257E+03 -.124E+02 -.984E+00 0.388E+02 0.127E-02 -.279E-02 0.973E-03 -.292E+02 0.250E+01 0.218E+03 0.416E+02 -.350E+01 -.257E+03 -.124E+02 0.984E+00 0.388E+02 0.127E-02 0.279E-02 0.973E-03 0.292E+02 0.250E+01 -.218E+03 -.416E+02 -.350E+01 0.257E+03 0.124E+02 0.984E+00 -.388E+02 -.127E-02 0.279E-02 -.973E-03 -.247E+03 -.486E+02 -.107E+02 0.288E+03 0.550E+02 0.146E+02 -.405E+02 -.646E+01 -.383E+01 -.864E-02 0.170E-02 0.244E-02 0.247E+03 -.486E+02 0.107E+02 -.288E+03 0.550E+02 -.146E+02 0.405E+02 -.646E+01 0.383E+01 0.864E-02 0.169E-02 -.244E-02 0.247E+03 0.486E+02 0.107E+02 -.288E+03 -.550E+02 -.146E+02 0.405E+02 0.646E+01 0.383E+01 0.864E-02 -.170E-02 -.244E-02 -.247E+03 0.486E+02 -.107E+02 0.288E+03 -.550E+02 0.146E+02 -.405E+02 0.646E+01 -.383E+01 -.864E-02 -.169E-02 0.244E-02 -.272E+03 0.178E+02 -.748E+00 0.319E+03 -.192E+02 0.149E+01 -.471E+02 0.134E+01 -.760E+00 -.638E-02 -.731E-03 -.343E-02 0.272E+03 0.178E+02 0.748E+00 -.319E+03 -.192E+02 -.149E+01 0.471E+02 0.134E+01 0.760E+00 0.638E-02 -.732E-03 0.343E-02 0.272E+03 -.178E+02 0.748E+00 -.319E+03 0.192E+02 -.149E+01 0.471E+02 -.134E+01 0.760E+00 0.638E-02 0.731E-03 0.343E-02 -.272E+03 -.178E+02 -.748E+00 0.319E+03 0.192E+02 0.149E+01 -.471E+02 -.134E+01 -.760E+00 -.638E-02 0.732E-03 -.343E-02 -.619E+01 -.566E-05 -.116E+03 -.796E+01 0.108E-10 0.828E+02 0.141E+02 -.271E-19 0.328E+02 0.418E-02 -.107E-06 0.339E-02 0.619E+01 0.566E-05 0.116E+03 0.796E+01 -.559E-11 -.828E+02 -.141E+02 0.271E-19 -.328E+02 -.418E-02 0.107E-06 -.339E-02 0.476E+00 0.321E-05 -.107E+03 -.482E+01 -.127E-11 0.742E+02 0.435E+01 0.000E+00 0.329E+02 0.129E-02 -.113E-06 0.555E-02 -.476E+00 -.321E-05 0.107E+03 0.482E+01 -.277E-11 -.742E+02 -.435E+01 0.000E+00 -.329E+02 -.129E-02 0.113E-06 -.555E-02 0.224E+02 0.525E+02 -.148E+00 -.277E+02 -.201E+02 -.944E+01 0.531E+01 -.323E+02 0.962E+01 -.968E-03 0.249E-02 0.253E-02 -.224E+02 0.525E+02 0.148E+00 0.277E+02 -.201E+02 0.944E+01 -.531E+01 -.323E+02 -.962E+01 0.967E-03 0.249E-02 -.253E-02 -.224E+02 -.525E+02 0.148E+00 0.277E+02 0.201E+02 0.944E+01 -.531E+01 0.323E+02 -.962E+01 0.968E-03 -.249E-02 -.253E-02 0.224E+02 -.525E+02 -.148E+00 -.277E+02 0.201E+02 -.944E+01 0.531E+01 0.323E+02 0.962E+01 -.967E-03 -.249E-02 0.253E-02 0.187E+02 -.106E+03 0.148E+03 -.544E+02 0.100E+03 -.166E+03 0.357E+02 0.639E+01 0.177E+02 -.191E-02 0.431E-02 -.166E-02 -.187E+02 -.106E+03 -.148E+03 0.544E+02 0.100E+03 0.166E+03 -.357E+02 0.639E+01 -.177E+02 0.191E-02 0.431E-02 0.166E-02 -.187E+02 0.106E+03 -.148E+03 0.544E+02 -.100E+03 0.166E+03 -.357E+02 -.639E+01 -.177E+02 0.191E-02 -.431E-02 0.166E-02 0.187E+02 0.106E+03 0.148E+03 -.544E+02 -.100E+03 -.166E+03 0.357E+02 -.639E+01 0.177E+02 -.191E-02 -.431E-02 -.166E-02 0.237E+02 0.115E+03 0.828E+02 -.611E+02 -.104E+03 -.811E+02 0.374E+02 -.110E+02 -.175E+01 -.324E-02 -.114E-01 0.120E-01 -.237E+02 0.115E+03 -.828E+02 0.611E+02 -.104E+03 0.811E+02 -.374E+02 -.110E+02 0.175E+01 0.324E-02 -.114E-01 -.120E-01 -.237E+02 -.115E+03 -.828E+02 0.611E+02 0.104E+03 0.811E+02 -.374E+02 0.110E+02 0.175E+01 0.324E-02 0.114E-01 -.120E-01 0.237E+02 -.115E+03 0.828E+02 -.611E+02 0.104E+03 -.811E+02 0.374E+02 0.110E+02 -.175E+01 -.324E-02 0.114E-01 0.120E-01 -.187E+02 0.346E+02 -.285E+02 0.398E+02 -.126E+02 0.413E+02 -.211E+02 -.220E+02 -.129E+02 0.680E-03 -.362E-02 -.468E-03 0.187E+02 0.346E+02 0.285E+02 -.398E+02 -.126E+02 -.413E+02 0.211E+02 -.220E+02 0.129E+02 -.679E-03 -.362E-02 0.468E-03 0.187E+02 -.346E+02 0.285E+02 -.398E+02 0.126E+02 -.413E+02 0.211E+02 0.220E+02 0.129E+02 -.680E-03 0.362E-02 0.468E-03 -.187E+02 -.346E+02 -.285E+02 0.398E+02 0.126E+02 0.413E+02 -.211E+02 0.220E+02 -.129E+02 0.679E-03 0.362E-02 -.468E-03 0.329E+02 0.109E-04 -.497E+02 -.610E+02 0.446E-11 0.269E+02 0.281E+02 -.271E-19 0.228E+02 -.979E-02 0.151E-06 0.136E-01 -.329E+02 -.109E-04 0.497E+02 0.610E+02 -.608E-11 -.269E+02 -.281E+02 0.271E-19 -.228E+02 0.979E-02 -.151E-06 -.136E-01 -.723E+02 0.209E-05 -.362E+02 0.802E+02 0.181E-11 0.377E+02 -.788E+01 0.000E+00 -.145E+01 -.373E-04 -.369E-07 0.107E-03 0.723E+02 -.209E-05 0.362E+02 -.802E+02 -.190E-11 -.377E+02 0.788E+01 0.000E+00 0.145E+01 0.373E-04 0.369E-07 -.107E-03 0.318E+02 -.125E-05 -.915E+02 -.358E+02 0.245E-11 0.990E+02 0.401E+01 0.000E+00 -.746E+01 0.217E-03 0.890E-07 0.187E-03 -.318E+02 0.125E-05 0.915E+02 0.358E+02 -.151E-11 -.990E+02 -.401E+01 0.000E+00 0.746E+01 -.217E-03 -.890E-07 -.187E-03 -.532E+02 0.250E-05 -.381E+02 0.599E+02 0.237E-12 0.409E+02 -.676E+01 0.000E+00 -.278E+01 -.127E-03 -.390E-07 0.862E-03 0.532E+02 -.250E-05 0.381E+02 -.599E+02 -.748E-12 -.409E+02 0.676E+01 0.000E+00 0.278E+01 0.127E-03 0.390E-07 -.862E-03 0.478E+02 0.998E-06 -.890E+02 -.530E+02 0.212E-11 0.957E+02 0.515E+01 0.000E+00 -.667E+01 0.994E-04 0.354E-07 0.371E-03 -.478E+02 -.998E-06 0.890E+02 0.530E+02 -.593E-12 -.957E+02 -.515E+01 0.000E+00 0.667E+01 -.994E-04 -.354E-07 -.371E-03 -.362E+02 0.275E+02 -.480E+02 0.406E+02 -.295E+02 0.531E+02 -.439E+01 0.196E+01 -.511E+01 0.101E-04 -.729E-04 0.281E-03 0.362E+02 0.275E+02 0.480E+02 -.406E+02 -.295E+02 -.531E+02 0.439E+01 0.196E+01 0.511E+01 -.102E-04 -.729E-04 -.281E-03 0.362E+02 -.275E+02 0.480E+02 -.406E+02 0.295E+02 -.531E+02 0.439E+01 -.196E+01 0.511E+01 -.101E-04 0.729E-04 -.281E-03 -.362E+02 -.275E+02 -.480E+02 0.406E+02 0.295E+02 0.531E+02 -.439E+01 -.196E+01 -.511E+01 0.102E-04 0.729E-04 0.281E-03 0.399E+02 0.656E+02 0.201E+02 -.440E+02 -.718E+02 -.220E+02 0.412E+01 0.613E+01 0.193E+01 -.152E-03 0.393E-04 -.139E-05 -.399E+02 0.656E+02 -.201E+02 0.440E+02 -.718E+02 0.220E+02 -.412E+01 0.613E+01 -.193E+01 0.152E-03 0.391E-04 0.141E-05 -.399E+02 -.656E+02 -.201E+02 0.440E+02 0.718E+02 0.220E+02 -.412E+01 -.613E+01 -.193E+01 0.152E-03 -.393E-04 0.139E-05 0.399E+02 -.656E+02 0.201E+02 -.440E+02 0.718E+02 -.220E+02 0.412E+01 -.613E+01 0.193E+01 -.152E-03 -.391E-04 -.141E-05 -.622E+02 -.178E+02 0.465E+02 0.691E+02 0.174E+02 -.502E+02 -.693E+01 0.436E+00 0.368E+01 -.148E-03 0.296E-03 -.141E-03 0.622E+02 -.178E+02 -.465E+02 -.691E+02 0.174E+02 0.502E+02 0.693E+01 0.436E+00 -.368E+01 0.148E-03 0.296E-03 0.141E-03 0.622E+02 0.178E+02 -.465E+02 -.691E+02 -.174E+02 0.502E+02 0.693E+01 -.436E+00 -.368E+01 0.148E-03 -.296E-03 0.141E-03 -.622E+02 0.178E+02 0.465E+02 0.691E+02 -.174E+02 -.502E+02 -.693E+01 -.436E+00 0.368E+01 -.148E-03 -.296E-03 -.141E-03 -.207E+02 -.457E+02 -.242E+02 0.221E+02 0.493E+02 0.310E+02 -.145E+01 -.358E+01 -.683E+01 0.578E-04 0.213E-03 -.437E-03 0.207E+02 -.457E+02 0.242E+02 -.221E+02 0.493E+02 -.310E+02 0.145E+01 -.358E+01 0.683E+01 -.578E-04 0.213E-03 0.437E-03 0.207E+02 0.457E+02 0.242E+02 -.221E+02 -.493E+02 -.310E+02 0.145E+01 0.358E+01 0.683E+01 -.578E-04 -.213E-03 0.437E-03 -.207E+02 0.457E+02 -.242E+02 0.221E+02 -.493E+02 0.310E+02 -.145E+01 0.358E+01 -.683E+01 0.578E-04 -.213E-03 -.437E-03 -.474E+02 0.224E+02 0.645E+02 0.523E+02 -.218E+02 -.713E+02 -.489E+01 -.653E+00 0.675E+01 0.435E-03 -.107E-02 0.343E-03 0.474E+02 0.224E+02 -.645E+02 -.523E+02 -.218E+02 0.713E+02 0.489E+01 -.653E+00 -.675E+01 -.435E-03 -.107E-02 -.343E-03 0.474E+02 -.224E+02 -.645E+02 -.523E+02 0.218E+02 0.713E+02 0.489E+01 0.653E+00 -.675E+01 -.435E-03 0.107E-02 -.343E-03 -.474E+02 -.224E+02 0.645E+02 0.523E+02 0.218E+02 -.713E+02 -.489E+01 0.653E+00 0.675E+01 0.435E-03 0.107E-02 0.343E-03 -.380E+02 0.563E+02 -.236E+02 0.416E+02 -.610E+02 0.292E+02 -.360E+01 0.469E+01 -.564E+01 -.573E-03 -.132E-03 0.511E-03 0.380E+02 0.563E+02 0.236E+02 -.416E+02 -.610E+02 -.292E+02 0.360E+01 0.469E+01 0.564E+01 0.573E-03 -.133E-03 -.511E-03 0.380E+02 -.563E+02 0.236E+02 -.416E+02 0.610E+02 -.292E+02 0.360E+01 -.469E+01 0.564E+01 0.573E-03 0.132E-03 -.511E-03 -.380E+02 -.563E+02 -.236E+02 0.416E+02 0.610E+02 0.292E+02 -.360E+01 -.469E+01 -.564E+01 -.573E-03 0.133E-03 0.511E-03 -.240E+01 0.800E+02 -.336E+01 0.307E+01 -.877E+02 0.280E+01 -.694E+00 0.765E+01 0.552E+00 0.365E-04 -.290E-04 -.994E-04 0.240E+01 0.800E+02 0.336E+01 -.307E+01 -.877E+02 -.280E+01 0.694E+00 0.765E+01 -.552E+00 -.363E-04 -.292E-04 0.994E-04 0.240E+01 -.800E+02 0.336E+01 -.307E+01 0.877E+02 -.280E+01 0.694E+00 -.765E+01 -.552E+00 -.365E-04 0.290E-04 0.994E-04 -.240E+01 -.800E+02 -.336E+01 0.307E+01 0.877E+02 0.280E+01 -.694E+00 -.765E+01 0.552E+00 0.363E-04 0.292E-04 -.994E-04 0.448E+02 -.104E+02 0.214E+02 -.516E+02 0.121E+02 -.252E+02 0.668E+01 -.175E+01 0.383E+01 -.598E-04 -.256E-03 -.980E-04 -.448E+02 -.104E+02 -.214E+02 0.516E+02 0.121E+02 0.252E+02 -.668E+01 -.175E+01 -.383E+01 0.598E-04 -.256E-03 0.980E-04 -.448E+02 0.104E+02 -.214E+02 0.516E+02 -.121E+02 0.252E+02 -.668E+01 0.175E+01 -.383E+01 0.598E-04 0.256E-03 0.980E-04 0.448E+02 0.104E+02 0.214E+02 -.516E+02 -.121E+02 -.252E+02 0.668E+01 0.175E+01 0.383E+01 -.598E-04 0.256E-03 -.980E-04 -.593E+02 -.186E-05 0.157E+02 0.663E+02 0.153E-12 -.182E+02 -.704E+01 0.169E-20 0.242E+01 0.540E-03 -.623E-07 0.731E-03 0.593E+02 0.186E-05 -.157E+02 -.663E+02 -.429E-12 0.182E+02 0.704E+01 -.169E-20 -.242E+01 -.540E-03 0.623E-07 -.731E-03 0.134E+02 0.464E-07 -.792E+02 -.139E+02 0.369E-12 0.873E+02 0.439E+00 0.000E+00 -.809E+01 -.564E-03 -.101E-06 -.124E-03 -.134E+02 -.464E-07 0.792E+02 0.139E+02 -.528E-12 -.873E+02 -.439E+00 0.000E+00 0.809E+01 0.564E-03 0.101E-06 0.124E-03 ----------------------------------------------------------------------------------------------- 0.244E-10 -.186E-10 -.101E-09 -.680E-12 0.400E-12 -.298E-12 -.172E-14 0.131E-13 -.888E-14 -.606E-10 0.147E-10 0.541E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37661 0.00000 3.89305 0.000607 -0.000000 -0.000356 5.49664 0.00000 5.43327 -0.000607 -0.000000 0.000356 2.97227 0.00000 8.76504 -0.000192 -0.000000 0.001131 15.90098 0.00000 0.56128 0.000192 -0.000000 -0.001131 22.86251 4.95100 7.81458 0.001363 0.000293 0.005251 15.74680 4.95100 1.40626 -0.001363 0.000293 -0.005251 5.87877 3.04661 1.45901 -0.001363 -0.000293 -0.005251 12.99448 3.04661 7.86732 0.001363 -0.000293 0.005251 9.43662 0.00000 4.66316 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50260 3.99880 4.68954 0.000000 -0.000000 -0.000000 14.37064 3.99880 4.63679 0.000000 -0.000000 -0.000000 19.55333 4.00515 2.20699 0.004503 0.002258 -0.005448 19.05598 4.00515 7.01385 -0.004503 0.002258 0.005448 9.18794 3.99245 7.06659 -0.004503 -0.002258 0.005448 9.68530 3.99245 2.25974 0.004503 -0.002258 -0.005448 21.19155 5.28116 4.75961 0.005630 -0.001580 0.005399 17.41776 5.28116 4.46123 -0.005630 -0.001580 -0.005399 7.54973 2.71645 4.51397 -0.005630 0.001580 -0.005399 11.32351 2.71645 4.81235 0.005630 0.001580 0.005399 16.94264 2.72823 9.22466 0.001194 0.001814 0.002792 21.66667 2.72823 -0.00382 -0.001194 0.001814 -0.002792 11.79863 5.26937 0.04892 -0.001194 -0.001814 -0.002792 7.07461 5.26937 9.27740 0.001194 -0.001814 0.002792 3.86136 0.00000 2.54878 -0.000013 -0.000000 0.005014 15.01188 0.00000 6.77754 0.000013 -0.000000 -0.005014 2.23213 0.00000 5.71793 0.000906 -0.000000 0.008289 16.64111 0.00000 3.60839 -0.000906 -0.000000 -0.008289 23.23594 6.21382 1.15761 -0.004680 0.001053 -0.003070 15.37337 6.21382 8.06323 0.004680 0.001053 0.003070 5.50534 1.78379 8.11597 0.004680 -0.001053 0.003070 13.36790 1.78379 1.21036 -0.004680 -0.001053 -0.003070 20.33293 3.85237 8.57600 0.001506 -0.002540 0.004855 18.27638 3.85237 0.64484 -0.001506 -0.002540 -0.004855 8.40835 4.14523 0.69758 -0.001506 0.002540 -0.004855 10.46489 4.14523 8.62874 0.001506 0.002540 0.004855 20.77911 4.15547 3.88997 -0.009477 -0.002821 0.005023 17.83020 4.15547 5.33087 0.009477 -0.002821 -0.005023 7.96217 3.84213 5.38362 0.009477 0.002821 -0.005023 10.91107 3.84213 3.94271 -0.009477 0.002821 0.005023 20.61265 5.12147 6.10601 -0.015239 -0.000994 -0.007631 17.99666 5.12147 3.11483 0.015239 -0.000994 0.007631 8.12863 2.87614 3.16757 0.015239 0.000994 0.007631 10.74462 2.87614 6.15875 -0.015239 0.000994 -0.007631 20.75077 6.57998 4.14420 -0.018838 0.009850 0.005764 17.85854 6.57998 5.07664 0.018838 0.009850 -0.005764 7.99051 1.41763 5.12939 0.018838 -0.009850 -0.005764 10.88273 1.41763 4.19694 -0.018838 -0.009850 0.005764 20.28744 1.43705 8.84954 0.006038 0.007114 0.004765 18.32187 1.43705 0.37130 -0.006038 0.007114 -0.004765 8.45383 6.56055 0.42404 -0.006038 -0.007114 -0.004765 10.41941 6.56055 8.90228 0.006038 -0.007114 0.004765 21.13611 2.92236 1.37973 0.003364 -0.001092 -0.008018 17.47320 2.92236 7.84111 -0.003364 -0.001092 0.008018 7.60516 5.07525 7.89386 -0.003364 0.001092 0.008018 11.26808 5.07525 1.43247 0.003364 0.001092 -0.008018 22.67714 5.35173 4.86130 0.035181 -0.000133 -0.000718 15.93217 5.35173 4.35954 -0.035181 -0.000133 0.000718 6.06414 2.64588 4.41228 -0.035181 0.000133 0.000718 12.80911 2.64588 4.91405 0.035181 0.000133 -0.000718 3.40100 2.68213 0.11540 -0.001788 -0.000431 0.005935 15.47224 2.68213 9.21093 0.001788 -0.000431 -0.005935 25.34027 5.31548 9.15818 0.001788 0.000431 -0.005935 13.26904 5.31548 0.06266 -0.001788 0.000431 0.005935 0.70114 0.00000 1.95887 -0.018016 -0.000000 -0.009627 18.17211 0.00000 7.36745 0.018016 -0.000000 0.009627 9.97043 0.00000 6.61903 0.006362 -0.000000 0.003765 8.90282 0.00000 2.70730 -0.006362 -0.000000 -0.003765 3.60450 2.74803 6.07911 -0.002390 0.001541 -0.002794 15.26875 2.74803 3.24722 0.002390 0.001541 0.002794 25.13678 5.24957 3.19447 0.002390 -0.001541 0.002794 13.47253 5.24957 6.02637 -0.002390 -0.001541 -0.002794 20.25754 5.82055 1.51513 0.005719 -0.009091 0.001044 18.35177 5.82055 7.70571 -0.005719 -0.009091 -0.001044 8.48374 2.17705 7.75846 -0.005719 0.009091 -0.001044 10.38950 2.17705 1.56787 0.005719 0.009091 0.001044 19.74141 2.25482 6.12648 0.004072 0.007560 -0.007522 18.86790 2.25482 3.09436 -0.004072 0.007560 0.007522 8.99987 5.74279 3.14710 -0.004072 -0.007560 0.007522 9.87337 5.74279 6.17923 0.004072 -0.007560 -0.007522 3.59123 2.98282 3.17222 -0.001224 0.001323 -0.003255 15.28201 2.98282 6.15410 0.001224 0.001323 0.003255 25.15005 5.01479 6.10136 0.001224 -0.001323 0.003255 13.45926 5.01479 3.11948 -0.001224 -0.001323 -0.003255 12.23837 0.00000 7.88847 0.011503 -0.000000 0.004029 6.63487 0.00000 1.43786 -0.011503 -0.000000 -0.004029 1.66494 0.00000 2.15287 0.021632 -0.000000 0.006830 17.20830 0.00000 7.17345 -0.021632 -0.000000 -0.006830 0.25186 0.00000 2.82013 -0.012780 -0.000000 0.009347 18.62139 0.00000 6.50620 0.012780 -0.000000 -0.009347 10.88919 0.00000 7.01398 -0.005437 -0.000000 0.002612 7.98405 0.00000 2.31235 0.005437 -0.000000 -0.002612 9.37992 0.00000 7.39102 0.005894 -0.000000 -0.005443 9.49333 0.00000 1.93531 -0.005894 -0.000000 0.005443 4.22959 2.44463 6.80739 0.007416 0.001694 -0.000992 14.64365 2.44463 2.51894 -0.007416 0.001694 0.000992 24.51168 5.55298 2.46619 -0.007416 -0.001694 0.000992 14.09763 5.55298 6.75465 0.007416 -0.001694 -0.000992 3.08264 1.93935 5.83761 -0.005059 -0.000162 0.000492 15.79060 1.93935 3.48872 0.005059 -0.000162 -0.000492 25.65864 6.05825 3.43597 0.005059 0.000162 -0.000492 12.95068 6.05825 5.78487 -0.005059 0.000162 0.000492 21.14043 5.76878 1.07382 -0.000088 0.000312 -0.005170 17.46889 5.76878 8.14702 0.000088 0.000312 0.005170 7.60085 2.22883 8.19976 0.000088 -0.000312 0.005170 11.27239 2.22883 1.12657 -0.000088 -0.000312 -0.005170 20.46130 6.26732 2.37319 -0.003761 0.007030 0.007469 18.14801 6.26732 6.84765 0.003761 0.007030 -0.007469 8.27998 1.73028 6.90039 0.003761 -0.007030 -0.007469 10.59326 1.73028 2.42593 -0.003761 -0.007030 0.007469 20.33208 2.32348 5.35214 -0.002035 0.011138 -0.007589 18.27723 2.32348 3.86870 0.002035 0.011138 0.007589 8.40919 5.67413 3.92144 0.002035 -0.011138 0.007589 10.46405 5.67413 5.40489 -0.002035 -0.011138 -0.007589 20.19571 1.69152 6.78994 0.008165 -0.002895 -0.009425 18.41360 1.69152 2.43090 -0.008165 -0.002895 0.009425 8.54557 6.30609 2.48364 -0.008165 0.002895 0.009425 10.32768 6.30609 6.84268 0.008165 0.002895 -0.009425 3.67280 1.99935 3.09531 0.006272 -0.005607 0.003181 15.20044 1.99935 6.23101 -0.006272 -0.005607 -0.003181 25.06847 5.99826 6.17827 -0.006272 0.005607 -0.003181 13.54084 5.99826 3.04257 0.006272 0.005607 0.003181 22.48900 3.18952 2.58510 -0.006898 0.006463 -0.003845 16.12031 3.18952 6.63574 0.006898 0.006463 0.003845 6.25227 4.80809 6.68849 0.006898 -0.006463 0.003845 12.62097 4.80809 2.63784 -0.006898 -0.006463 -0.003845 13.18693 0.00000 7.59348 0.002987 -0.000000 -0.011024 5.68631 0.00000 1.73285 -0.002987 -0.000000 0.011024 12.21224 0.00000 8.87008 0.001291 -0.000000 -0.008211 6.66100 0.00000 0.45625 -0.001291 -0.000000 0.008211 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2214853584 eV energy without entropy= -689.2214853584 energy(sigma->0) = -689.22148536 d Force = 0.4118285E-03[ 0.356E-03, 0.467E-03] d Energy = 0.4405812E-03-0.288E-04 d Force =-0.7121424E+00[-0.713E+00,-0.711E+00] d Ewald =-0.7344285E+00 0.223E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000441 1 .order -0.000433 -0.000490 -0.000376 (g-gl).g = 0.148E-02 g.g = 0.155E-02 gl.gl = 0.252E-02 g(Force) = 0.142E-02 g(Stress)= 0.128E-03 ortho = 0.169E-03 gamma = 0.58666 trial = 0.29745 opt step = 1.18981 (harmonic = 1.28207) maximal distance =0.00446707 next E = -689.222100 (d E = -0.00106) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1995760E-03 (-0.4468311E-01) number of electron 559.9999946 magnetization augmentation part 35.1149010 magnetization free energy = -0.676514691040E+03 energy without entropy= -0.676514691040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8165219E-03 (-0.1012800E-02) number of electron 559.9999946 magnetization augmentation part 35.1131627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0175 1.0175 free energy = -0.676515507561E+03 energy without entropy= -0.676515507561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6805531E-04 (-0.3017924E-04) number of electron 559.9999946 magnetization augmentation part 35.1131069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4314 1.1248 1.7380 free energy = -0.676515439506E+03 energy without entropy= -0.676515439506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7219969E-05 (-0.1406790E-04) number of electron 559.9999946 magnetization augmentation part 35.1135596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 2.2881 0.9704 0.9704 free energy = -0.676515432286E+03 energy without entropy= -0.676515432286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.7513590E-06 (-0.1932750E-05) number of electron 559.9999946 magnetization augmentation part 35.1135596 magnetization free energy = -0.676515433038E+03 energy without entropy= -0.676515433038E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2739 2 -35.2739 3 -34.8981 4 -34.8981 5 -34.8087 6 -34.8087 7 -34.8087 8 -34.8087 9 -38.9057 10 -38.9255 11 -38.8379 12 -38.8379 13 -38.8311 14 -38.8311 15 -38.8311 16 -38.8311 17 -95.0210 18 -95.0210 19 -95.0210 20 -95.0210 21 -94.6843 22 -94.6843 23 -94.6843 24 -94.6843 25 -93.7595 26 -93.7595 27 -93.2212 28 -93.2212 29 -93.0946 30 -93.0946 31 -93.0946 32 -93.0946 33 -74.2663 34 -74.2663 35 -74.2663 36 -74.2663 37 -74.5491 38 -74.5491 39 -74.5491 40 -74.5491 41 -74.4976 42 -74.4976 43 -74.4976 44 -74.4976 45 -74.7058 46 -74.7058 47 -74.7058 48 -74.7058 49 -74.3926 50 -74.3926 51 -74.3926 52 -74.3926 53 -74.3561 54 -74.3561 55 -74.3561 56 -74.3561 57 -74.6015 58 -74.6015 59 -74.6015 60 -74.6015 61 -74.0235 62 -74.0235 63 -74.0235 64 -74.0235 65 -75.0168 66 -75.0168 67 -74.6912 68 -74.6912 69 -74.9370 70 -74.9370 71 -74.9370 72 -74.9370 73 -74.6907 74 -74.6908 75 -74.6907 76 -74.6908 77 -75.2668 78 -75.2668 79 -75.2668 80 -75.2668 81 -74.9360 82 -74.9360 83 -74.9360 84 -74.9360 85 -74.9340 86 -74.9340 87 -38.5213 88 -38.5213 89 -38.9322 90 -38.9322 91 -37.8308 92 -37.8308 93 -38.7678 94 -38.7678 95 -38.0703 96 -38.0704 97 -38.0703 98 -38.0704 99 -38.4075 100 -38.4076 101 -38.4075 102 -38.4076 103 -38.0905 104 -38.0906 105 -38.0905 106 -38.0906 107 -38.3053 108 -38.3053 109 -38.3053 110 -38.3053 111 -38.9417 112 -38.9417 113 -38.9417 114 -38.9417 115 -38.7815 116 -38.7815 117 -38.7815 118 -38.7815 119 -38.4269 120 -38.4269 121 -38.4269 122 -38.4269 123 -38.2332 124 -38.2332 125 -38.2332 126 -38.2332 127 -38.4279 128 -38.4279 129 -38.5744 130 -38.5744 E-fermi : -0.0483 XC(G=0): -8.6674 alpha+bet : -7.9172 Fermi energy: -0.0482644816 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9980 2.00000 2 -27.9980 2.00000 3 -27.6415 2.00000 4 -27.6414 2.00000 5 -27.5467 2.00000 6 -27.5466 2.00000 7 -27.5403 2.00000 8 -27.5402 2.00000 9 -23.4874 2.00000 10 -23.4779 2.00000 11 -23.4182 2.00000 12 -23.4149 2.00000 13 -23.1090 2.00000 14 -23.1034 2.00000 15 -23.0495 2.00000 16 -23.0447 2.00000 17 -20.0200 2.00000 18 -19.9902 2.00000 19 -19.9484 2.00000 20 -19.9131 2.00000 21 -19.7871 2.00000 22 -19.7657 2.00000 23 -19.7335 2.00000 24 -19.7309 2.00000 25 -19.6867 2.00000 26 -19.6604 2.00000 27 -19.6293 2.00000 28 -19.6267 2.00000 29 -19.5593 2.00000 30 -19.5510 2.00000 31 -19.5433 2.00000 32 -19.5361 2.00000 33 -19.5327 2.00000 34 -19.4977 2.00000 35 -19.4951 2.00000 36 -19.4848 2.00000 37 -19.3167 2.00000 38 -19.2861 2.00000 39 -19.2394 2.00000 40 -19.2385 2.00000 41 -19.2267 2.00000 42 -19.2184 2.00000 43 -19.1911 2.00000 44 -19.1909 2.00000 45 -19.1883 2.00000 46 -19.1780 2.00000 47 -19.1239 2.00000 48 -19.1135 2.00000 49 -19.0923 2.00000 50 -19.0595 2.00000 51 -18.9545 2.00000 52 -18.9178 2.00000 53 -18.9142 2.00000 54 -18.9077 2.00000 55 -18.8688 2.00000 56 -18.8530 2.00000 57 -18.8526 2.00000 58 -18.8494 2.00000 59 -18.8151 2.00000 60 -18.7957 2.00000 61 -18.7594 2.00000 62 -18.7360 2.00000 63 -13.4362 2.00000 64 -13.4347 2.00000 65 -12.8761 2.00000 66 -12.8704 2.00000 67 -12.8133 2.00000 68 -12.8102 2.00000 69 -12.7336 2.00000 70 -12.7312 2.00000 71 -11.5105 2.00000 72 -11.5104 2.00000 73 -11.5034 2.00000 74 -11.5011 2.00000 75 -11.4717 2.00000 76 -11.4717 2.00000 77 -11.1809 2.00000 78 -11.1759 2.00000 79 -11.1556 2.00000 80 -11.1502 2.00000 81 -11.1493 2.00000 82 -11.1452 2.00000 83 -11.1255 2.00000 84 -11.1217 2.00000 85 -11.0964 2.00000 86 -11.0927 2.00000 87 -11.0674 2.00000 88 -11.0633 2.00000 89 -11.0440 2.00000 90 -11.0395 2.00000 91 -11.0376 2.00000 92 -11.0375 2.00000 93 -11.0279 2.00000 94 -11.0259 2.00000 95 -9.4874 2.00000 96 -9.3100 2.00000 97 -9.2792 2.00000 98 -9.1035 2.00000 99 -9.0591 2.00000 100 -8.8173 2.00000 101 -8.8114 2.00000 102 -8.6640 2.00000 103 -8.0872 2.00000 104 -7.9350 2.00000 105 -7.8510 2.00000 106 -7.7115 2.00000 107 -7.6905 2.00000 108 -7.6791 2.00000 109 -7.6512 2.00000 110 -7.6175 2.00000 111 -7.5889 2.00000 112 -7.5170 2.00000 113 -7.4773 2.00000 114 -7.4579 2.00000 115 -7.4396 2.00000 116 -7.4259 2.00000 117 -7.4028 2.00000 118 -7.3383 2.00000 119 -7.3301 2.00000 120 -7.3000 2.00000 121 -7.2500 2.00000 122 -7.1843 2.00000 123 -7.1651 2.00000 124 -7.0649 2.00000 125 -7.0285 2.00000 126 -6.9692 2.00000 127 -6.9614 2.00000 128 -6.8556 2.00000 129 -6.7930 2.00000 130 -6.7404 2.00000 131 -6.6541 2.00000 132 -6.6506 2.00000 133 -6.6393 2.00000 134 -6.5970 2.00000 135 -6.5661 2.00000 136 -6.5277 2.00000 137 -6.3765 2.00000 138 -6.3753 2.00000 139 -6.3341 2.00000 140 -6.2418 2.00000 141 -6.2176 2.00000 142 -6.1949 2.00000 143 -6.0960 2.00000 144 -6.0859 2.00000 145 -5.9368 2.00000 146 -5.9361 2.00000 147 -5.7485 2.00000 148 -5.7061 2.00000 149 -5.3576 2.00000 150 -5.3185 2.00000 151 -5.1842 2.00000 152 -5.1626 2.00000 153 -4.9483 2.00000 154 -4.8643 2.00000 155 -4.8607 2.00000 156 -4.8509 2.00000 157 -4.7745 2.00000 158 -4.6922 2.00000 159 -4.6408 2.00000 160 -4.5936 2.00000 161 -4.5866 2.00000 162 -4.5387 2.00000 163 -4.4480 2.00000 164 -4.4345 2.00000 165 -4.3367 2.00000 166 -4.3036 2.00000 167 -4.1428 2.00000 168 -4.1290 2.00000 169 -3.8327 2.00000 170 -3.7528 2.00000 171 -3.7397 2.00000 172 -3.7143 2.00000 173 -3.6564 2.00000 174 -3.6151 2.00000 175 -3.5426 2.00000 176 -3.4992 2.00000 177 -3.4831 2.00000 178 -3.4526 2.00000 179 -3.4258 2.00000 180 -3.3643 2.00000 181 -3.2754 2.00000 182 -3.2697 2.00000 183 -3.2442 2.00000 184 -3.2315 2.00000 185 -3.2168 2.00000 186 -3.1924 2.00000 187 -3.1870 2.00000 188 -3.1492 2.00000 189 -3.1320 2.00000 190 -3.1014 2.00000 191 -3.0769 2.00000 192 -2.9982 2.00000 193 -2.9848 2.00000 194 -2.9797 2.00000 195 -2.9101 2.00000 196 -2.8654 2.00000 197 -2.8331 2.00000 198 -2.8262 2.00000 199 -2.8223 2.00000 200 -2.7573 2.00000 201 -2.7443 2.00000 202 -2.6947 2.00000 203 -2.5811 2.00000 204 -2.5669 2.00000 205 -2.5559 2.00000 206 -2.5242 2.00000 207 -2.5202 2.00000 208 -2.5008 2.00000 209 -2.4015 2.00000 210 -2.3802 2.00000 211 -2.3266 2.00000 212 -2.2982 2.00000 213 -2.2706 2.00000 214 -2.2452 2.00000 215 -2.2303 2.00000 216 -2.2260 2.00000 217 -2.1555 2.00000 218 -2.1293 2.00000 219 -2.0834 2.00000 220 -2.0165 2.00000 221 -1.9635 2.00000 222 -1.9554 2.00000 223 -1.9097 2.00000 224 -1.7742 2.00000 225 -1.7738 2.00000 226 -1.7518 2.00000 227 -1.7409 2.00000 228 -1.7033 2.00000 229 -1.5933 2.00000 230 -1.5816 2.00000 231 -1.5540 2.00000 232 -1.5423 2.00000 233 -1.5080 2.00000 234 -1.4956 2.00000 235 -1.4087 2.00000 236 -1.3875 2.00000 237 -1.3379 2.00000 238 -1.2828 2.00000 239 -1.2676 2.00000 240 -1.2364 2.00000 241 -1.2176 2.00000 242 -1.1994 2.00000 243 -1.1967 2.00000 244 -1.1942 2.00000 245 -1.1471 2.00000 246 -1.1006 2.00000 247 -1.0950 2.00000 248 -1.0693 2.00000 249 -1.0626 2.00000 250 -1.0530 2.00000 251 -1.0442 2.00000 252 -0.9783 2.00000 253 -0.9769 2.00000 254 -0.9585 2.00000 255 -0.9490 2.00000 256 -0.9231 2.00000 257 -0.9147 2.00000 258 -0.8873 2.00000 259 -0.8798 2.00000 260 -0.8692 2.00000 261 -0.8558 2.00000 262 -0.8550 2.00000 263 -0.8425 2.00000 264 -0.8259 2.00000 265 -0.8141 2.00000 266 -0.8126 2.00000 267 -0.7472 2.00000 268 -0.7322 2.00000 269 -0.7112 2.00000 270 -0.7077 2.00000 271 -0.6655 2.00000 272 -0.6517 2.00000 273 -0.6475 2.00000 274 -0.6474 2.00000 275 -0.5732 2.00000 276 -0.5569 2.00000 277 -0.5391 2.00000 278 -0.5361 2.00000 279 -0.3665 2.00000 280 -0.3509 2.00000 281 4.6545 0.00000 282 5.7843 0.00000 283 6.0026 0.00000 284 6.2875 0.00000 285 6.4012 0.00000 286 6.5971 0.00000 287 6.6313 0.00000 288 6.7258 0.00000 289 6.8815 0.00000 290 6.9302 0.00000 291 7.0815 0.00000 292 7.1453 0.00000 293 7.1470 0.00000 294 7.2196 0.00000 295 7.3176 0.00000 296 7.3232 0.00000 297 7.3782 0.00000 298 7.4117 0.00000 299 7.6194 0.00000 300 7.6647 0.00000 301 7.6701 0.00000 302 7.7008 0.00000 303 7.7739 0.00000 304 7.7832 0.00000 305 7.7871 0.00000 306 7.8115 0.00000 307 7.8312 0.00000 308 7.9082 0.00000 309 7.9380 0.00000 310 7.9922 0.00000 311 8.0118 0.00000 312 8.0285 0.00000 313 8.0342 0.00000 314 8.0872 0.00000 315 8.1365 0.00000 316 8.1537 0.00000 317 8.1562 0.00000 318 8.1759 0.00000 319 8.2189 0.00000 320 8.2701 0.00000 321 8.2732 0.00000 322 8.2816 0.00000 323 8.3383 0.00000 324 8.4295 0.00000 325 8.4296 0.00000 326 8.4350 0.00000 327 8.4798 0.00000 328 8.4949 0.00000 329 8.5276 0.00000 330 8.6124 0.00000 331 8.6689 0.00000 332 8.6788 0.00000 333 8.6832 0.00000 334 8.6974 0.00000 335 8.7474 0.00000 336 8.7667 0.00000 337 8.7988 0.00000 338 8.8039 0.00000 339 8.9261 0.00000 340 8.9313 0.00000 341 8.9396 0.00000 342 8.9611 0.00000 343 8.9923 0.00000 344 9.0063 0.00000 345 9.0394 0.00000 346 9.0472 0.00000 347 9.1217 0.00000 348 9.1589 0.00000 349 9.1799 0.00000 350 9.2054 0.00000 351 9.2382 0.00000 352 9.2636 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9980 2.00000 2 -27.9980 2.00000 3 -27.6414 2.00000 4 -27.6414 2.00000 5 -27.5467 2.00000 6 -27.5467 2.00000 7 -27.5403 2.00000 8 -27.5403 2.00000 9 -23.4866 2.00000 10 -23.4787 2.00000 11 -23.4190 2.00000 12 -23.4141 2.00000 13 -23.1095 2.00000 14 -23.1029 2.00000 15 -23.0489 2.00000 16 -23.0453 2.00000 17 -20.0198 2.00000 18 -19.9905 2.00000 19 -19.9479 2.00000 20 -19.9139 2.00000 21 -19.7851 2.00000 22 -19.7651 2.00000 23 -19.7343 2.00000 24 -19.7325 2.00000 25 -19.6868 2.00000 26 -19.6588 2.00000 27 -19.6296 2.00000 28 -19.6291 2.00000 29 -19.5579 2.00000 30 -19.5530 2.00000 31 -19.5472 2.00000 32 -19.5346 2.00000 33 -19.5287 2.00000 34 -19.5001 2.00000 35 -19.4894 2.00000 36 -19.4880 2.00000 37 -19.3139 2.00000 38 -19.2886 2.00000 39 -19.2437 2.00000 40 -19.2338 2.00000 41 -19.2282 2.00000 42 -19.2202 2.00000 43 -19.1952 2.00000 44 -19.1906 2.00000 45 -19.1842 2.00000 46 -19.1770 2.00000 47 -19.1194 2.00000 48 -19.1180 2.00000 49 -19.0855 2.00000 50 -19.0650 2.00000 51 -18.9542 2.00000 52 -18.9178 2.00000 53 -18.9149 2.00000 54 -18.9080 2.00000 55 -18.8694 2.00000 56 -18.8523 2.00000 57 -18.8517 2.00000 58 -18.8496 2.00000 59 -18.8152 2.00000 60 -18.7956 2.00000 61 -18.7596 2.00000 62 -18.7361 2.00000 63 -13.4355 2.00000 64 -13.4354 2.00000 65 -12.8737 2.00000 66 -12.8730 2.00000 67 -12.8121 2.00000 68 -12.8115 2.00000 69 -12.7325 2.00000 70 -12.7319 2.00000 71 -11.5108 2.00000 72 -11.5104 2.00000 73 -11.5027 2.00000 74 -11.5018 2.00000 75 -11.4717 2.00000 76 -11.4716 2.00000 77 -11.1788 2.00000 78 -11.1786 2.00000 79 -11.1556 2.00000 80 -11.1554 2.00000 81 -11.1439 2.00000 82 -11.1438 2.00000 83 -11.1248 2.00000 84 -11.1245 2.00000 85 -11.0941 2.00000 86 -11.0941 2.00000 87 -11.0653 2.00000 88 -11.0653 2.00000 89 -11.0422 2.00000 90 -11.0418 2.00000 91 -11.0377 2.00000 92 -11.0375 2.00000 93 -11.0268 2.00000 94 -11.0268 2.00000 95 -9.4782 2.00000 96 -9.3316 2.00000 97 -9.2662 2.00000 98 -9.1333 2.00000 99 -9.0047 2.00000 100 -8.8691 2.00000 101 -8.7835 2.00000 102 -8.6672 2.00000 103 -8.0736 2.00000 104 -7.9600 2.00000 105 -7.8530 2.00000 106 -7.6986 2.00000 107 -7.6907 2.00000 108 -7.6766 2.00000 109 -7.6422 2.00000 110 -7.6352 2.00000 111 -7.5577 2.00000 112 -7.5475 2.00000 113 -7.4784 2.00000 114 -7.4396 2.00000 115 -7.4281 2.00000 116 -7.4227 2.00000 117 -7.3776 2.00000 118 -7.3702 2.00000 119 -7.3199 2.00000 120 -7.3104 2.00000 121 -7.2388 2.00000 122 -7.1814 2.00000 123 -7.1555 2.00000 124 -7.0876 2.00000 125 -7.0174 2.00000 126 -6.9932 2.00000 127 -6.9702 2.00000 128 -6.9294 2.00000 129 -6.7449 2.00000 130 -6.7142 2.00000 131 -6.6801 2.00000 132 -6.6486 2.00000 133 -6.6136 2.00000 134 -6.5716 2.00000 135 -6.5632 2.00000 136 -6.5262 2.00000 137 -6.4241 2.00000 138 -6.3463 2.00000 139 -6.3437 2.00000 140 -6.2360 2.00000 141 -6.2279 2.00000 142 -6.1955 2.00000 143 -6.0908 2.00000 144 -6.0883 2.00000 145 -5.9447 2.00000 146 -5.9265 2.00000 147 -5.7393 2.00000 148 -5.7154 2.00000 149 -5.3464 2.00000 150 -5.3257 2.00000 151 -5.2071 2.00000 152 -5.1586 2.00000 153 -4.9163 2.00000 154 -4.9014 2.00000 155 -4.8473 2.00000 156 -4.7994 2.00000 157 -4.7681 2.00000 158 -4.7349 2.00000 159 -4.6143 2.00000 160 -4.5953 2.00000 161 -4.5816 2.00000 162 -4.5629 2.00000 163 -4.4442 2.00000 164 -4.4342 2.00000 165 -4.3311 2.00000 166 -4.3280 2.00000 167 -4.1514 2.00000 168 -4.1241 2.00000 169 -3.8431 2.00000 170 -3.7675 2.00000 171 -3.7196 2.00000 172 -3.7103 2.00000 173 -3.6480 2.00000 174 -3.6207 2.00000 175 -3.5618 2.00000 176 -3.5229 2.00000 177 -3.4665 2.00000 178 -3.4582 2.00000 179 -3.4174 2.00000 180 -3.3837 2.00000 181 -3.2736 2.00000 182 -3.2494 2.00000 183 -3.2354 2.00000 184 -3.2248 2.00000 185 -3.1983 2.00000 186 -3.1819 2.00000 187 -3.1731 2.00000 188 -3.1716 2.00000 189 -3.1375 2.00000 190 -3.1007 2.00000 191 -3.0787 2.00000 192 -2.9954 2.00000 193 -2.9873 2.00000 194 -2.9598 2.00000 195 -2.9281 2.00000 196 -2.8880 2.00000 197 -2.8733 2.00000 198 -2.8237 2.00000 199 -2.7953 2.00000 200 -2.7376 2.00000 201 -2.7181 2.00000 202 -2.7053 2.00000 203 -2.5718 2.00000 204 -2.5603 2.00000 205 -2.5463 2.00000 206 -2.5315 2.00000 207 -2.5226 2.00000 208 -2.5067 2.00000 209 -2.4127 2.00000 210 -2.3757 2.00000 211 -2.3127 2.00000 212 -2.3103 2.00000 213 -2.2643 2.00000 214 -2.2527 2.00000 215 -2.2167 2.00000 216 -2.2109 2.00000 217 -2.1629 2.00000 218 -2.1346 2.00000 219 -2.1207 2.00000 220 -2.0019 2.00000 221 -1.9730 2.00000 222 -1.9497 2.00000 223 -1.8989 2.00000 224 -1.7843 2.00000 225 -1.7807 2.00000 226 -1.7493 2.00000 227 -1.7300 2.00000 228 -1.7197 2.00000 229 -1.5891 2.00000 230 -1.5865 2.00000 231 -1.5398 2.00000 232 -1.5357 2.00000 233 -1.5180 2.00000 234 -1.4651 2.00000 235 -1.4102 2.00000 236 -1.4006 2.00000 237 -1.3376 2.00000 238 -1.2851 2.00000 239 -1.2788 2.00000 240 -1.2277 2.00000 241 -1.2256 2.00000 242 -1.2013 2.00000 243 -1.1913 2.00000 244 -1.1753 2.00000 245 -1.1415 2.00000 246 -1.1196 2.00000 247 -1.1011 2.00000 248 -1.0917 2.00000 249 -1.0587 2.00000 250 -1.0310 2.00000 251 -1.0232 2.00000 252 -1.0141 2.00000 253 -0.9866 2.00000 254 -0.9662 2.00000 255 -0.9368 2.00000 256 -0.9257 2.00000 257 -0.9246 2.00000 258 -0.8971 2.00000 259 -0.8942 2.00000 260 -0.8679 2.00000 261 -0.8646 2.00000 262 -0.8246 2.00000 263 -0.8234 2.00000 264 -0.8048 2.00000 265 -0.7952 2.00000 266 -0.7819 2.00000 267 -0.7718 2.00000 268 -0.7383 2.00000 269 -0.7229 2.00000 270 -0.7212 2.00000 271 -0.6834 2.00000 272 -0.6566 2.00000 273 -0.6546 2.00000 274 -0.6388 2.00000 275 -0.5777 2.00000 276 -0.5656 2.00000 277 -0.5603 2.00000 278 -0.4810 2.00000 279 -0.3752 2.00000 280 -0.3632 2.00000 281 5.0017 0.00000 282 5.1818 0.00000 283 6.1055 0.00000 284 6.1862 0.00000 285 6.4202 0.00000 286 6.6038 0.00000 287 6.6468 0.00000 288 6.7902 0.00000 289 6.9334 0.00000 290 7.0440 0.00000 291 7.1106 0.00000 292 7.2048 0.00000 293 7.2807 0.00000 294 7.2952 0.00000 295 7.3175 0.00000 296 7.3682 0.00000 297 7.3906 0.00000 298 7.4957 0.00000 299 7.5613 0.00000 300 7.5695 0.00000 301 7.6327 0.00000 302 7.6382 0.00000 303 7.7161 0.00000 304 7.7716 0.00000 305 7.7725 0.00000 306 7.8054 0.00000 307 7.8854 0.00000 308 7.9136 0.00000 309 7.9160 0.00000 310 7.9601 0.00000 311 7.9694 0.00000 312 8.0051 0.00000 313 8.0366 0.00000 314 8.0504 0.00000 315 8.0896 0.00000 316 8.0981 0.00000 317 8.1465 0.00000 318 8.1991 0.00000 319 8.2201 0.00000 320 8.2508 0.00000 321 8.3106 0.00000 322 8.3140 0.00000 323 8.3553 0.00000 324 8.4020 0.00000 325 8.4431 0.00000 326 8.4604 0.00000 327 8.4874 0.00000 328 8.4886 0.00000 329 8.5277 0.00000 330 8.5446 0.00000 331 8.5820 0.00000 332 8.6457 0.00000 333 8.6551 0.00000 334 8.7186 0.00000 335 8.7296 0.00000 336 8.8023 0.00000 337 8.8056 0.00000 338 8.8476 0.00000 339 8.8686 0.00000 340 8.9438 0.00000 341 8.9557 0.00000 342 8.9830 0.00000 343 8.9833 0.00000 344 9.0176 0.00000 345 9.0262 0.00000 346 9.0399 0.00000 347 9.1373 0.00000 348 9.1814 0.00000 349 9.1946 0.00000 350 9.2083 0.00000 351 9.2320 0.00000 352 9.2549 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9980 2.00000 2 -27.9980 2.00000 3 -27.6415 2.00000 4 -27.6414 2.00000 5 -27.5467 2.00000 6 -27.5466 2.00000 7 -27.5404 2.00000 8 -27.5402 2.00000 9 -23.4858 2.00000 10 -23.4795 2.00000 11 -23.4199 2.00000 12 -23.4133 2.00000 13 -23.1100 2.00000 14 -23.1023 2.00000 15 -23.0484 2.00000 16 -23.0459 2.00000 17 -20.0204 2.00000 18 -19.9898 2.00000 19 -19.9481 2.00000 20 -19.9136 2.00000 21 -19.7832 2.00000 22 -19.7652 2.00000 23 -19.7358 2.00000 24 -19.7331 2.00000 25 -19.6872 2.00000 26 -19.6574 2.00000 27 -19.6315 2.00000 28 -19.6298 2.00000 29 -19.5553 2.00000 30 -19.5543 2.00000 31 -19.5521 2.00000 32 -19.5333 2.00000 33 -19.5244 2.00000 34 -19.5026 2.00000 35 -19.4896 2.00000 36 -19.4866 2.00000 37 -19.3100 2.00000 38 -19.2910 2.00000 39 -19.2494 2.00000 40 -19.2313 2.00000 41 -19.2278 2.00000 42 -19.2216 2.00000 43 -19.1980 2.00000 44 -19.1888 2.00000 45 -19.1814 2.00000 46 -19.1779 2.00000 47 -19.1240 2.00000 48 -19.1095 2.00000 49 -19.0812 2.00000 50 -19.0719 2.00000 51 -18.9544 2.00000 52 -18.9170 2.00000 53 -18.9152 2.00000 54 -18.9089 2.00000 55 -18.8699 2.00000 56 -18.8512 2.00000 57 -18.8511 2.00000 58 -18.8503 2.00000 59 -18.8152 2.00000 60 -18.7956 2.00000 61 -18.7598 2.00000 62 -18.7362 2.00000 63 -13.4362 2.00000 64 -13.4347 2.00000 65 -12.8758 2.00000 66 -12.8709 2.00000 67 -12.8126 2.00000 68 -12.8105 2.00000 69 -12.7339 2.00000 70 -12.7306 2.00000 71 -11.5112 2.00000 72 -11.5102 2.00000 73 -11.5025 2.00000 74 -11.5020 2.00000 75 -11.4718 2.00000 76 -11.4715 2.00000 77 -11.1807 2.00000 78 -11.1761 2.00000 79 -11.1552 2.00000 80 -11.1512 2.00000 81 -11.1500 2.00000 82 -11.1446 2.00000 83 -11.1263 2.00000 84 -11.1211 2.00000 85 -11.0960 2.00000 86 -11.0937 2.00000 87 -11.0677 2.00000 88 -11.0630 2.00000 89 -11.0444 2.00000 90 -11.0389 2.00000 91 -11.0384 2.00000 92 -11.0370 2.00000 93 -11.0279 2.00000 94 -11.0260 2.00000 95 -9.4867 2.00000 96 -9.3046 2.00000 97 -9.2705 2.00000 98 -9.1190 2.00000 99 -9.0313 2.00000 100 -8.8558 2.00000 101 -8.8467 2.00000 102 -8.6125 2.00000 103 -8.0788 2.00000 104 -7.9484 2.00000 105 -7.8584 2.00000 106 -7.7295 2.00000 107 -7.6858 2.00000 108 -7.6748 2.00000 109 -7.6430 2.00000 110 -7.6180 2.00000 111 -7.6102 2.00000 112 -7.4865 2.00000 113 -7.4567 2.00000 114 -7.4515 2.00000 115 -7.4303 2.00000 116 -7.4204 2.00000 117 -7.3921 2.00000 118 -7.3495 2.00000 119 -7.3163 2.00000 120 -7.2980 2.00000 121 -7.2371 2.00000 122 -7.2118 2.00000 123 -7.1947 2.00000 124 -7.0886 2.00000 125 -7.0215 2.00000 126 -6.9710 2.00000 127 -6.9537 2.00000 128 -6.8887 2.00000 129 -6.8222 2.00000 130 -6.7474 2.00000 131 -6.6406 2.00000 132 -6.6317 2.00000 133 -6.6142 2.00000 134 -6.5656 2.00000 135 -6.5412 2.00000 136 -6.5392 2.00000 137 -6.4201 2.00000 138 -6.3698 2.00000 139 -6.3415 2.00000 140 -6.2326 2.00000 141 -6.2256 2.00000 142 -6.1889 2.00000 143 -6.1000 2.00000 144 -6.0824 2.00000 145 -5.9549 2.00000 146 -5.9143 2.00000 147 -5.7303 2.00000 148 -5.7247 2.00000 149 -5.3750 2.00000 150 -5.2775 2.00000 151 -5.2304 2.00000 152 -5.1552 2.00000 153 -4.9449 2.00000 154 -4.8975 2.00000 155 -4.8098 2.00000 156 -4.7952 2.00000 157 -4.7855 2.00000 158 -4.6884 2.00000 159 -4.6650 2.00000 160 -4.5809 2.00000 161 -4.5694 2.00000 162 -4.5612 2.00000 163 -4.5132 2.00000 164 -4.3752 2.00000 165 -4.3457 2.00000 166 -4.3343 2.00000 167 -4.1564 2.00000 168 -4.1189 2.00000 169 -3.8581 2.00000 170 -3.7435 2.00000 171 -3.7400 2.00000 172 -3.7033 2.00000 173 -3.6506 2.00000 174 -3.6400 2.00000 175 -3.5254 2.00000 176 -3.5112 2.00000 177 -3.4963 2.00000 178 -3.4315 2.00000 179 -3.4112 2.00000 180 -3.4051 2.00000 181 -3.2949 2.00000 182 -3.2705 2.00000 183 -3.2365 2.00000 184 -3.2205 2.00000 185 -3.1993 2.00000 186 -3.1758 2.00000 187 -3.1732 2.00000 188 -3.1593 2.00000 189 -3.1075 2.00000 190 -3.0992 2.00000 191 -3.0871 2.00000 192 -3.0205 2.00000 193 -3.0041 2.00000 194 -2.9454 2.00000 195 -2.9125 2.00000 196 -2.8822 2.00000 197 -2.8563 2.00000 198 -2.8115 2.00000 199 -2.7911 2.00000 200 -2.7382 2.00000 201 -2.7296 2.00000 202 -2.6865 2.00000 203 -2.5824 2.00000 204 -2.5689 2.00000 205 -2.5529 2.00000 206 -2.5398 2.00000 207 -2.5202 2.00000 208 -2.4893 2.00000 209 -2.4247 2.00000 210 -2.3738 2.00000 211 -2.3308 2.00000 212 -2.2757 2.00000 213 -2.2726 2.00000 214 -2.2655 2.00000 215 -2.2062 2.00000 216 -2.2021 2.00000 217 -2.1992 2.00000 218 -2.1123 2.00000 219 -2.0749 2.00000 220 -2.0295 2.00000 221 -1.9594 2.00000 222 -1.9588 2.00000 223 -1.9123 2.00000 224 -1.7957 2.00000 225 -1.7721 2.00000 226 -1.7685 2.00000 227 -1.7489 2.00000 228 -1.7054 2.00000 229 -1.5950 2.00000 230 -1.5711 2.00000 231 -1.5445 2.00000 232 -1.5240 2.00000 233 -1.5234 2.00000 234 -1.4588 2.00000 235 -1.4082 2.00000 236 -1.3954 2.00000 237 -1.3500 2.00000 238 -1.2810 2.00000 239 -1.2706 2.00000 240 -1.2607 2.00000 241 -1.2365 2.00000 242 -1.2039 2.00000 243 -1.1828 2.00000 244 -1.1806 2.00000 245 -1.1411 2.00000 246 -1.1234 2.00000 247 -1.0820 2.00000 248 -1.0749 2.00000 249 -1.0686 2.00000 250 -1.0454 2.00000 251 -1.0222 2.00000 252 -1.0040 2.00000 253 -0.9664 2.00000 254 -0.9607 2.00000 255 -0.9496 2.00000 256 -0.9133 2.00000 257 -0.9124 2.00000 258 -0.8980 2.00000 259 -0.8948 2.00000 260 -0.8885 2.00000 261 -0.8760 2.00000 262 -0.8396 2.00000 263 -0.8366 2.00000 264 -0.8090 2.00000 265 -0.7927 2.00000 266 -0.7749 2.00000 267 -0.7740 2.00000 268 -0.7189 2.00000 269 -0.7116 2.00000 270 -0.6996 2.00000 271 -0.6876 2.00000 272 -0.6777 2.00000 273 -0.6545 2.00000 274 -0.6394 2.00000 275 -0.5879 2.00000 276 -0.5647 2.00000 277 -0.5603 2.00000 278 -0.4896 2.00000 279 -0.3715 2.00000 280 -0.3541 2.00000 281 5.1820 0.00000 282 5.3993 0.00000 283 5.4500 0.00000 284 5.9822 0.00000 285 6.5438 0.00000 286 6.6631 0.00000 287 6.8762 0.00000 288 6.9490 0.00000 289 6.9527 0.00000 290 7.1102 0.00000 291 7.1226 0.00000 292 7.1431 0.00000 293 7.2729 0.00000 294 7.3499 0.00000 295 7.3741 0.00000 296 7.3825 0.00000 297 7.4092 0.00000 298 7.4547 0.00000 299 7.4596 0.00000 300 7.5448 0.00000 301 7.5725 0.00000 302 7.7407 0.00000 303 7.7467 0.00000 304 7.7625 0.00000 305 7.7882 0.00000 306 7.8383 0.00000 307 7.8449 0.00000 308 7.9137 0.00000 309 7.9224 0.00000 310 7.9417 0.00000 311 7.9729 0.00000 312 7.9834 0.00000 313 8.0404 0.00000 314 8.0557 0.00000 315 8.0752 0.00000 316 8.0941 0.00000 317 8.1444 0.00000 318 8.1449 0.00000 319 8.1839 0.00000 320 8.2440 0.00000 321 8.2519 0.00000 322 8.2607 0.00000 323 8.4066 0.00000 324 8.4136 0.00000 325 8.4412 0.00000 326 8.4525 0.00000 327 8.4912 0.00000 328 8.5008 0.00000 329 8.5775 0.00000 330 8.5856 0.00000 331 8.6278 0.00000 332 8.6910 0.00000 333 8.6963 0.00000 334 8.7488 0.00000 335 8.7492 0.00000 336 8.7820 0.00000 337 8.7940 0.00000 338 8.8052 0.00000 339 8.8236 0.00000 340 8.8442 0.00000 341 8.8994 0.00000 342 8.9096 0.00000 343 8.9274 0.00000 344 9.0318 0.00000 345 9.0577 0.00000 346 9.0581 0.00000 347 9.0589 0.00000 348 9.0991 0.00000 349 9.1340 0.00000 350 9.2094 0.00000 351 9.2403 0.00000 352 9.2415 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9980 2.00000 2 -27.9979 2.00000 3 -27.6415 2.00000 4 -27.6414 2.00000 5 -27.5466 2.00000 6 -27.5466 2.00000 7 -27.5404 2.00000 8 -27.5403 2.00000 9 -23.4871 2.00000 10 -23.4776 2.00000 11 -23.4180 2.00000 12 -23.4148 2.00000 13 -23.1092 2.00000 14 -23.1037 2.00000 15 -23.0496 2.00000 16 -23.0448 2.00000 17 -20.0275 2.00000 18 -19.9991 2.00000 19 -19.9415 2.00000 20 -19.9041 2.00000 21 -19.7813 2.00000 22 -19.7729 2.00000 23 -19.7310 2.00000 24 -19.7287 2.00000 25 -19.6807 2.00000 26 -19.6649 2.00000 27 -19.6294 2.00000 28 -19.6260 2.00000 29 -19.5610 2.00000 30 -19.5510 2.00000 31 -19.5504 2.00000 32 -19.5493 2.00000 33 -19.5283 2.00000 34 -19.4939 2.00000 35 -19.4868 2.00000 36 -19.4791 2.00000 37 -19.3129 2.00000 38 -19.2848 2.00000 39 -19.2393 2.00000 40 -19.2384 2.00000 41 -19.2263 2.00000 42 -19.2184 2.00000 43 -19.1938 2.00000 44 -19.1937 2.00000 45 -19.1875 2.00000 46 -19.1657 2.00000 47 -19.1190 2.00000 48 -19.1147 2.00000 49 -19.1002 2.00000 50 -19.0643 2.00000 51 -18.9536 2.00000 52 -18.9202 2.00000 53 -18.9154 2.00000 54 -18.9103 2.00000 55 -18.8690 2.00000 56 -18.8532 2.00000 57 -18.8528 2.00000 58 -18.8527 2.00000 59 -18.8145 2.00000 60 -18.7948 2.00000 61 -18.7594 2.00000 62 -18.7360 2.00000 63 -13.4386 2.00000 64 -13.4381 2.00000 65 -12.8781 2.00000 66 -12.8728 2.00000 67 -12.8034 2.00000 68 -12.8023 2.00000 69 -12.7342 2.00000 70 -12.7299 2.00000 71 -11.5116 2.00000 72 -11.5109 2.00000 73 -11.5035 2.00000 74 -11.5016 2.00000 75 -11.4749 2.00000 76 -11.4743 2.00000 77 -11.1814 2.00000 78 -11.1765 2.00000 79 -11.1561 2.00000 80 -11.1505 2.00000 81 -11.1490 2.00000 82 -11.1451 2.00000 83 -11.1271 2.00000 84 -11.1224 2.00000 85 -11.0962 2.00000 86 -11.0925 2.00000 87 -11.0677 2.00000 88 -11.0631 2.00000 89 -11.0430 2.00000 90 -11.0397 2.00000 91 -11.0391 2.00000 92 -11.0375 2.00000 93 -11.0282 2.00000 94 -11.0255 2.00000 95 -9.4490 2.00000 96 -9.2571 2.00000 97 -9.2375 2.00000 98 -9.0886 2.00000 99 -9.0539 2.00000 100 -8.8851 2.00000 101 -8.8813 2.00000 102 -8.7228 2.00000 103 -8.0502 2.00000 104 -7.9795 2.00000 105 -7.9105 2.00000 106 -7.7084 2.00000 107 -7.7022 2.00000 108 -7.6758 2.00000 109 -7.6481 2.00000 110 -7.6138 2.00000 111 -7.5918 2.00000 112 -7.5066 2.00000 113 -7.4896 2.00000 114 -7.4531 2.00000 115 -7.4363 2.00000 116 -7.4178 2.00000 117 -7.3905 2.00000 118 -7.3336 2.00000 119 -7.3081 2.00000 120 -7.2846 2.00000 121 -7.2828 2.00000 122 -7.1914 2.00000 123 -7.1387 2.00000 124 -7.0848 2.00000 125 -7.0366 2.00000 126 -6.9319 2.00000 127 -6.9131 2.00000 128 -6.9009 2.00000 129 -6.7466 2.00000 130 -6.7288 2.00000 131 -6.6776 2.00000 132 -6.6512 2.00000 133 -6.5929 2.00000 134 -6.5892 2.00000 135 -6.5585 2.00000 136 -6.5138 2.00000 137 -6.4039 2.00000 138 -6.3422 2.00000 139 -6.2813 2.00000 140 -6.2773 2.00000 141 -6.2667 2.00000 142 -6.1614 2.00000 143 -6.1326 2.00000 144 -6.1287 2.00000 145 -5.9449 2.00000 146 -5.9261 2.00000 147 -5.7449 2.00000 148 -5.7027 2.00000 149 -5.3644 2.00000 150 -5.2899 2.00000 151 -5.1640 2.00000 152 -5.1401 2.00000 153 -4.9825 2.00000 154 -4.8830 2.00000 155 -4.8396 2.00000 156 -4.8173 2.00000 157 -4.7966 2.00000 158 -4.6735 2.00000 159 -4.6606 2.00000 160 -4.6162 2.00000 161 -4.5889 2.00000 162 -4.5699 2.00000 163 -4.4719 2.00000 164 -4.3700 2.00000 165 -4.3133 2.00000 166 -4.2750 2.00000 167 -4.2325 2.00000 168 -4.2047 2.00000 169 -3.8196 2.00000 170 -3.8136 2.00000 171 -3.7777 2.00000 172 -3.6705 2.00000 173 -3.6112 2.00000 174 -3.5814 2.00000 175 -3.5139 2.00000 176 -3.4710 2.00000 177 -3.4028 2.00000 178 -3.3672 2.00000 179 -3.3598 2.00000 180 -3.3074 2.00000 181 -3.2955 2.00000 182 -3.2715 2.00000 183 -3.2126 2.00000 184 -3.2016 2.00000 185 -3.1978 2.00000 186 -3.1937 2.00000 187 -3.1521 2.00000 188 -3.1502 2.00000 189 -3.1308 2.00000 190 -3.1201 2.00000 191 -3.0747 2.00000 192 -3.0490 2.00000 193 -3.0469 2.00000 194 -2.9771 2.00000 195 -2.9434 2.00000 196 -2.9212 2.00000 197 -2.8918 2.00000 198 -2.8709 2.00000 199 -2.8112 2.00000 200 -2.7715 2.00000 201 -2.7470 2.00000 202 -2.6691 2.00000 203 -2.6255 2.00000 204 -2.6081 2.00000 205 -2.6064 2.00000 206 -2.5981 2.00000 207 -2.5313 2.00000 208 -2.5181 2.00000 209 -2.3973 2.00000 210 -2.3844 2.00000 211 -2.3293 2.00000 212 -2.3193 2.00000 213 -2.2431 2.00000 214 -2.2407 2.00000 215 -2.2039 2.00000 216 -2.1890 2.00000 217 -2.1490 2.00000 218 -2.0369 2.00000 219 -2.0137 2.00000 220 -2.0074 2.00000 221 -1.9618 2.00000 222 -1.9503 2.00000 223 -1.8685 2.00000 224 -1.7852 2.00000 225 -1.7586 2.00000 226 -1.7547 2.00000 227 -1.7487 2.00000 228 -1.7426 2.00000 229 -1.5643 2.00000 230 -1.5605 2.00000 231 -1.5413 2.00000 232 -1.5403 2.00000 233 -1.5166 2.00000 234 -1.4836 2.00000 235 -1.4318 2.00000 236 -1.4085 2.00000 237 -1.3391 2.00000 238 -1.3100 2.00000 239 -1.2770 2.00000 240 -1.2367 2.00000 241 -1.2079 2.00000 242 -1.1970 2.00000 243 -1.1853 2.00000 244 -1.1824 2.00000 245 -1.1501 2.00000 246 -1.1191 2.00000 247 -1.0875 2.00000 248 -1.0715 2.00000 249 -1.0524 2.00000 250 -1.0377 2.00000 251 -1.0056 2.00000 252 -1.0018 2.00000 253 -0.9758 2.00000 254 -0.9480 2.00000 255 -0.9407 2.00000 256 -0.9334 2.00000 257 -0.9149 2.00000 258 -0.9129 2.00000 259 -0.8999 2.00000 260 -0.8964 2.00000 261 -0.8672 2.00000 262 -0.8641 2.00000 263 -0.8482 2.00000 264 -0.8308 2.00000 265 -0.8136 2.00000 266 -0.7929 2.00000 267 -0.7531 2.00000 268 -0.7514 2.00000 269 -0.7372 2.00000 270 -0.7261 2.00000 271 -0.7247 2.00000 272 -0.6618 2.00000 273 -0.6514 2.00000 274 -0.6461 2.00000 275 -0.5752 2.00000 276 -0.5634 2.00000 277 -0.5550 2.00000 278 -0.5301 2.00000 279 -0.3698 2.00000 280 -0.3431 2.00000 281 5.2199 0.00000 282 5.4674 0.00000 283 6.2233 0.00000 284 6.2295 0.00000 285 6.3541 0.00000 286 6.4386 0.00000 287 6.5671 0.00000 288 6.7794 0.00000 289 6.8015 0.00000 290 6.8814 0.00000 291 7.0284 0.00000 292 7.0672 0.00000 293 7.1256 0.00000 294 7.1413 0.00000 295 7.2728 0.00000 296 7.3256 0.00000 297 7.3325 0.00000 298 7.3572 0.00000 299 7.3784 0.00000 300 7.6125 0.00000 301 7.6212 0.00000 302 7.6355 0.00000 303 7.7361 0.00000 304 7.7671 0.00000 305 7.7808 0.00000 306 7.8343 0.00000 307 7.8788 0.00000 308 7.9332 0.00000 309 7.9621 0.00000 310 8.0429 0.00000 311 8.0507 0.00000 312 8.0602 0.00000 313 8.0812 0.00000 314 8.0864 0.00000 315 8.1205 0.00000 316 8.1739 0.00000 317 8.2264 0.00000 318 8.2445 0.00000 319 8.2477 0.00000 320 8.2924 0.00000 321 8.3373 0.00000 322 8.3888 0.00000 323 8.3992 0.00000 324 8.4129 0.00000 325 8.4956 0.00000 326 8.5279 0.00000 327 8.5447 0.00000 328 8.5489 0.00000 329 8.5524 0.00000 330 8.5895 0.00000 331 8.5942 0.00000 332 8.7469 0.00000 333 8.7642 0.00000 334 8.7666 0.00000 335 8.7954 0.00000 336 8.7968 0.00000 337 8.8346 0.00000 338 8.8823 0.00000 339 8.8824 0.00000 340 8.9069 0.00000 341 8.9156 0.00000 342 8.9312 0.00000 343 8.9897 0.00000 344 8.9955 0.00000 345 9.0820 0.00000 346 9.0938 0.00000 347 9.1018 0.00000 348 9.1220 0.00000 349 9.1346 0.00000 350 9.1369 0.00000 351 9.2388 0.00000 352 9.2787 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9980 2.00000 2 -27.9980 2.00000 3 -27.6414 2.00000 4 -27.6414 2.00000 5 -27.5466 2.00000 6 -27.5466 2.00000 7 -27.5403 2.00000 8 -27.5403 2.00000 9 -23.4863 2.00000 10 -23.4784 2.00000 11 -23.4189 2.00000 12 -23.4139 2.00000 13 -23.1098 2.00000 14 -23.1032 2.00000 15 -23.0491 2.00000 16 -23.0454 2.00000 17 -20.0273 2.00000 18 -19.9994 2.00000 19 -19.9415 2.00000 20 -19.9047 2.00000 21 -19.7793 2.00000 22 -19.7720 2.00000 23 -19.7319 2.00000 24 -19.7311 2.00000 25 -19.6793 2.00000 26 -19.6655 2.00000 27 -19.6292 2.00000 28 -19.6278 2.00000 29 -19.5619 2.00000 30 -19.5547 2.00000 31 -19.5502 2.00000 32 -19.5454 2.00000 33 -19.5273 2.00000 34 -19.4932 2.00000 35 -19.4905 2.00000 36 -19.4766 2.00000 37 -19.3094 2.00000 38 -19.2881 2.00000 39 -19.2437 2.00000 40 -19.2334 2.00000 41 -19.2275 2.00000 42 -19.2199 2.00000 43 -19.1970 2.00000 44 -19.1913 2.00000 45 -19.1858 2.00000 46 -19.1676 2.00000 47 -19.1196 2.00000 48 -19.1135 2.00000 49 -19.0927 2.00000 50 -19.0698 2.00000 51 -18.9549 2.00000 52 -18.9203 2.00000 53 -18.9146 2.00000 54 -18.9106 2.00000 55 -18.8695 2.00000 56 -18.8538 2.00000 57 -18.8528 2.00000 58 -18.8511 2.00000 59 -18.8146 2.00000 60 -18.7949 2.00000 61 -18.7594 2.00000 62 -18.7362 2.00000 63 -13.4386 2.00000 64 -13.4382 2.00000 65 -12.8757 2.00000 66 -12.8753 2.00000 67 -12.8032 2.00000 68 -12.8025 2.00000 69 -12.7319 2.00000 70 -12.7318 2.00000 71 -11.5116 2.00000 72 -11.5112 2.00000 73 -11.5029 2.00000 74 -11.5021 2.00000 75 -11.4747 2.00000 76 -11.4745 2.00000 77 -11.1792 2.00000 78 -11.1792 2.00000 79 -11.1557 2.00000 80 -11.1554 2.00000 81 -11.1440 2.00000 82 -11.1438 2.00000 83 -11.1261 2.00000 84 -11.1258 2.00000 85 -11.0941 2.00000 86 -11.0940 2.00000 87 -11.0654 2.00000 88 -11.0652 2.00000 89 -11.0416 2.00000 90 -11.0413 2.00000 91 -11.0386 2.00000 92 -11.0384 2.00000 93 -11.0268 2.00000 94 -11.0266 2.00000 95 -9.4491 2.00000 96 -9.2565 2.00000 97 -9.2358 2.00000 98 -9.0825 2.00000 99 -9.0551 2.00000 100 -8.8957 2.00000 101 -8.8817 2.00000 102 -8.7187 2.00000 103 -8.0480 2.00000 104 -7.9826 2.00000 105 -7.9085 2.00000 106 -7.7142 2.00000 107 -7.7106 2.00000 108 -7.6600 2.00000 109 -7.6460 2.00000 110 -7.6112 2.00000 111 -7.5700 2.00000 112 -7.5635 2.00000 113 -7.5092 2.00000 114 -7.4388 2.00000 115 -7.4195 2.00000 116 -7.3871 2.00000 117 -7.3751 2.00000 118 -7.3588 2.00000 119 -7.3017 2.00000 120 -7.2841 2.00000 121 -7.2708 2.00000 122 -7.1949 2.00000 123 -7.1515 2.00000 124 -7.0818 2.00000 125 -7.0581 2.00000 126 -6.9232 2.00000 127 -6.9013 2.00000 128 -6.8916 2.00000 129 -6.7686 2.00000 130 -6.7316 2.00000 131 -6.6845 2.00000 132 -6.6773 2.00000 133 -6.5873 2.00000 134 -6.5606 2.00000 135 -6.5496 2.00000 136 -6.5394 2.00000 137 -6.3858 2.00000 138 -6.3064 2.00000 139 -6.3030 2.00000 140 -6.2872 2.00000 141 -6.2630 2.00000 142 -6.1536 2.00000 143 -6.1490 2.00000 144 -6.1285 2.00000 145 -5.9402 2.00000 146 -5.9291 2.00000 147 -5.7326 2.00000 148 -5.7162 2.00000 149 -5.3392 2.00000 150 -5.2999 2.00000 151 -5.1689 2.00000 152 -5.1619 2.00000 153 -4.9363 2.00000 154 -4.9362 2.00000 155 -4.8263 2.00000 156 -4.7994 2.00000 157 -4.7653 2.00000 158 -4.7364 2.00000 159 -4.6256 2.00000 160 -4.6042 2.00000 161 -4.6041 2.00000 162 -4.5768 2.00000 163 -4.4334 2.00000 164 -4.4232 2.00000 165 -4.3121 2.00000 166 -4.2819 2.00000 167 -4.2378 2.00000 168 -4.1989 2.00000 169 -3.8240 2.00000 170 -3.8181 2.00000 171 -3.7716 2.00000 172 -3.6583 2.00000 173 -3.6011 2.00000 174 -3.5978 2.00000 175 -3.5232 2.00000 176 -3.4571 2.00000 177 -3.3865 2.00000 178 -3.3582 2.00000 179 -3.3528 2.00000 180 -3.3369 2.00000 181 -3.3146 2.00000 182 -3.2555 2.00000 183 -3.2307 2.00000 184 -3.2158 2.00000 185 -3.1961 2.00000 186 -3.1796 2.00000 187 -3.1669 2.00000 188 -3.1336 2.00000 189 -3.1191 2.00000 190 -3.1058 2.00000 191 -3.0739 2.00000 192 -3.0611 2.00000 193 -3.0392 2.00000 194 -2.9631 2.00000 195 -2.9376 2.00000 196 -2.9175 2.00000 197 -2.8771 2.00000 198 -2.8650 2.00000 199 -2.7839 2.00000 200 -2.7785 2.00000 201 -2.7455 2.00000 202 -2.7386 2.00000 203 -2.6297 2.00000 204 -2.6252 2.00000 205 -2.6019 2.00000 206 -2.5790 2.00000 207 -2.5330 2.00000 208 -2.5234 2.00000 209 -2.3898 2.00000 210 -2.3574 2.00000 211 -2.3293 2.00000 212 -2.3146 2.00000 213 -2.2569 2.00000 214 -2.2491 2.00000 215 -2.1882 2.00000 216 -2.1803 2.00000 217 -2.1674 2.00000 218 -2.0525 2.00000 219 -2.0414 2.00000 220 -1.9739 2.00000 221 -1.9586 2.00000 222 -1.9538 2.00000 223 -1.8753 2.00000 224 -1.7763 2.00000 225 -1.7732 2.00000 226 -1.7645 2.00000 227 -1.7557 2.00000 228 -1.7423 2.00000 229 -1.5694 2.00000 230 -1.5535 2.00000 231 -1.5466 2.00000 232 -1.5359 2.00000 233 -1.4920 2.00000 234 -1.4783 2.00000 235 -1.4362 2.00000 236 -1.4016 2.00000 237 -1.3425 2.00000 238 -1.3207 2.00000 239 -1.2755 2.00000 240 -1.2314 2.00000 241 -1.2110 2.00000 242 -1.1969 2.00000 243 -1.1876 2.00000 244 -1.1820 2.00000 245 -1.1349 2.00000 246 -1.1308 2.00000 247 -1.1023 2.00000 248 -1.0588 2.00000 249 -1.0586 2.00000 250 -1.0294 2.00000 251 -1.0070 2.00000 252 -0.9937 2.00000 253 -0.9877 2.00000 254 -0.9868 2.00000 255 -0.9456 2.00000 256 -0.9377 2.00000 257 -0.9117 2.00000 258 -0.8992 2.00000 259 -0.8983 2.00000 260 -0.8815 2.00000 261 -0.8577 2.00000 262 -0.8447 2.00000 263 -0.8250 2.00000 264 -0.8168 2.00000 265 -0.8050 2.00000 266 -0.7942 2.00000 267 -0.7877 2.00000 268 -0.7592 2.00000 269 -0.7280 2.00000 270 -0.7260 2.00000 271 -0.7168 2.00000 272 -0.6801 2.00000 273 -0.6558 2.00000 274 -0.6487 2.00000 275 -0.5967 2.00000 276 -0.5791 2.00000 277 -0.5647 2.00000 278 -0.4770 2.00000 279 -0.3710 2.00000 280 -0.3612 2.00000 281 5.3875 0.00000 282 5.6991 0.00000 283 5.8020 0.00000 284 5.8766 0.00000 285 6.4106 0.00000 286 6.4778 0.00000 287 6.6144 0.00000 288 6.7503 0.00000 289 6.7591 0.00000 290 6.9045 0.00000 291 7.0969 0.00000 292 7.1032 0.00000 293 7.1674 0.00000 294 7.2753 0.00000 295 7.3000 0.00000 296 7.3734 0.00000 297 7.3764 0.00000 298 7.4704 0.00000 299 7.5158 0.00000 300 7.5221 0.00000 301 7.5920 0.00000 302 7.6524 0.00000 303 7.6568 0.00000 304 7.7994 0.00000 305 7.8324 0.00000 306 7.8399 0.00000 307 7.8889 0.00000 308 7.9165 0.00000 309 7.9254 0.00000 310 7.9580 0.00000 311 8.0365 0.00000 312 8.0396 0.00000 313 8.0647 0.00000 314 8.1182 0.00000 315 8.1306 0.00000 316 8.1649 0.00000 317 8.2002 0.00000 318 8.2076 0.00000 319 8.2592 0.00000 320 8.2634 0.00000 321 8.3725 0.00000 322 8.3774 0.00000 323 8.4084 0.00000 324 8.4270 0.00000 325 8.4694 0.00000 326 8.4703 0.00000 327 8.5140 0.00000 328 8.5238 0.00000 329 8.5460 0.00000 330 8.5775 0.00000 331 8.6354 0.00000 332 8.6386 0.00000 333 8.6863 0.00000 334 8.7153 0.00000 335 8.7719 0.00000 336 8.7999 0.00000 337 8.8155 0.00000 338 8.8187 0.00000 339 8.8519 0.00000 340 8.9261 0.00000 341 8.9463 0.00000 342 8.9964 0.00000 343 9.0446 0.00000 344 9.0486 0.00000 345 9.0958 0.00000 346 9.1077 0.00000 347 9.1555 0.00000 348 9.1653 0.00000 349 9.1725 0.00000 350 9.1846 0.00000 351 9.1985 0.00000 352 9.2739 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9980 2.00000 2 -27.9980 2.00000 3 -27.6415 2.00000 4 -27.6414 2.00000 5 -27.5466 2.00000 6 -27.5466 2.00000 7 -27.5404 2.00000 8 -27.5403 2.00000 9 -23.4855 2.00000 10 -23.4792 2.00000 11 -23.4198 2.00000 12 -23.4131 2.00000 13 -23.1103 2.00000 14 -23.1026 2.00000 15 -23.0486 2.00000 16 -23.0460 2.00000 17 -20.0280 2.00000 18 -19.9986 2.00000 19 -19.9418 2.00000 20 -19.9041 2.00000 21 -19.7774 2.00000 22 -19.7726 2.00000 23 -19.7350 2.00000 24 -19.7310 2.00000 25 -19.6768 2.00000 26 -19.6660 2.00000 27 -19.6296 2.00000 28 -19.6286 2.00000 29 -19.5610 2.00000 30 -19.5552 2.00000 31 -19.5546 2.00000 32 -19.5407 2.00000 33 -19.5272 2.00000 34 -19.4961 2.00000 35 -19.4905 2.00000 36 -19.4745 2.00000 37 -19.3053 2.00000 38 -19.2905 2.00000 39 -19.2493 2.00000 40 -19.2296 2.00000 41 -19.2278 2.00000 42 -19.2209 2.00000 43 -19.1998 2.00000 44 -19.1868 2.00000 45 -19.1858 2.00000 46 -19.1702 2.00000 47 -19.1232 2.00000 48 -19.1045 2.00000 49 -19.0898 2.00000 50 -19.0753 2.00000 51 -18.9542 2.00000 52 -18.9203 2.00000 53 -18.9156 2.00000 54 -18.9112 2.00000 55 -18.8702 2.00000 56 -18.8544 2.00000 57 -18.8511 2.00000 58 -18.8509 2.00000 59 -18.8145 2.00000 60 -18.7950 2.00000 61 -18.7596 2.00000 62 -18.7363 2.00000 63 -13.4390 2.00000 64 -13.4378 2.00000 65 -12.8777 2.00000 66 -12.8733 2.00000 67 -12.8041 2.00000 68 -12.8013 2.00000 69 -12.7341 2.00000 70 -12.7296 2.00000 71 -11.5116 2.00000 72 -11.5113 2.00000 73 -11.5043 2.00000 74 -11.5008 2.00000 75 -11.4747 2.00000 76 -11.4745 2.00000 77 -11.1813 2.00000 78 -11.1766 2.00000 79 -11.1557 2.00000 80 -11.1513 2.00000 81 -11.1497 2.00000 82 -11.1445 2.00000 83 -11.1280 2.00000 84 -11.1217 2.00000 85 -11.0958 2.00000 86 -11.0935 2.00000 87 -11.0680 2.00000 88 -11.0626 2.00000 89 -11.0433 2.00000 90 -11.0398 2.00000 91 -11.0393 2.00000 92 -11.0372 2.00000 93 -11.0281 2.00000 94 -11.0253 2.00000 95 -9.4491 2.00000 96 -9.2551 2.00000 97 -9.2336 2.00000 98 -9.0730 2.00000 99 -9.0624 2.00000 100 -8.8970 2.00000 101 -8.8907 2.00000 102 -8.7139 2.00000 103 -8.0510 2.00000 104 -7.9785 2.00000 105 -7.9073 2.00000 106 -7.7340 2.00000 107 -7.6975 2.00000 108 -7.6673 2.00000 109 -7.6421 2.00000 110 -7.6093 2.00000 111 -7.6029 2.00000 112 -7.5084 2.00000 113 -7.4981 2.00000 114 -7.4482 2.00000 115 -7.4352 2.00000 116 -7.4021 2.00000 117 -7.3825 2.00000 118 -7.3208 2.00000 119 -7.2967 2.00000 120 -7.2953 2.00000 121 -7.2714 2.00000 122 -7.1812 2.00000 123 -7.1771 2.00000 124 -7.1023 2.00000 125 -7.0342 2.00000 126 -6.9125 2.00000 127 -6.8993 2.00000 128 -6.8848 2.00000 129 -6.7874 2.00000 130 -6.7537 2.00000 131 -6.6694 2.00000 132 -6.6347 2.00000 133 -6.6304 2.00000 134 -6.6232 2.00000 135 -6.5281 2.00000 136 -6.5050 2.00000 137 -6.3682 2.00000 138 -6.3075 2.00000 139 -6.3039 2.00000 140 -6.2861 2.00000 141 -6.2619 2.00000 142 -6.1794 2.00000 143 -6.1304 2.00000 144 -6.1277 2.00000 145 -5.9557 2.00000 146 -5.9093 2.00000 147 -5.7324 2.00000 148 -5.7240 2.00000 149 -5.3511 2.00000 150 -5.2428 2.00000 151 -5.2086 2.00000 152 -5.1580 2.00000 153 -4.9606 2.00000 154 -4.9282 2.00000 155 -4.8213 2.00000 156 -4.8194 2.00000 157 -4.7821 2.00000 158 -4.6687 2.00000 159 -4.6435 2.00000 160 -4.6038 2.00000 161 -4.5925 2.00000 162 -4.5821 2.00000 163 -4.4765 2.00000 164 -4.4077 2.00000 165 -4.3060 2.00000 166 -4.2901 2.00000 167 -4.2335 2.00000 168 -4.2043 2.00000 169 -3.8183 2.00000 170 -3.8169 2.00000 171 -3.7840 2.00000 172 -3.6532 2.00000 173 -3.6206 2.00000 174 -3.5836 2.00000 175 -3.4894 2.00000 176 -3.4489 2.00000 177 -3.3897 2.00000 178 -3.3729 2.00000 179 -3.3506 2.00000 180 -3.3315 2.00000 181 -3.3078 2.00000 182 -3.2792 2.00000 183 -3.2402 2.00000 184 -3.2110 2.00000 185 -3.1803 2.00000 186 -3.1702 2.00000 187 -3.1613 2.00000 188 -3.1185 2.00000 189 -3.1181 2.00000 190 -3.1014 2.00000 191 -3.0900 2.00000 192 -3.0604 2.00000 193 -3.0351 2.00000 194 -2.9911 2.00000 195 -2.9535 2.00000 196 -2.9401 2.00000 197 -2.8717 2.00000 198 -2.8336 2.00000 199 -2.7936 2.00000 200 -2.7659 2.00000 201 -2.7363 2.00000 202 -2.7279 2.00000 203 -2.6346 2.00000 204 -2.6243 2.00000 205 -2.6096 2.00000 206 -2.5662 2.00000 207 -2.5281 2.00000 208 -2.5151 2.00000 209 -2.4278 2.00000 210 -2.3460 2.00000 211 -2.3210 2.00000 212 -2.3101 2.00000 213 -2.2713 2.00000 214 -2.2420 2.00000 215 -2.1989 2.00000 216 -2.1683 2.00000 217 -2.1626 2.00000 218 -2.0656 2.00000 219 -2.0036 2.00000 220 -1.9966 2.00000 221 -1.9701 2.00000 222 -1.9631 2.00000 223 -1.8785 2.00000 224 -1.7931 2.00000 225 -1.7674 2.00000 226 -1.7673 2.00000 227 -1.7587 2.00000 228 -1.7445 2.00000 229 -1.5647 2.00000 230 -1.5502 2.00000 231 -1.5452 2.00000 232 -1.5362 2.00000 233 -1.4796 2.00000 234 -1.4763 2.00000 235 -1.4280 2.00000 236 -1.3981 2.00000 237 -1.3448 2.00000 238 -1.3084 2.00000 239 -1.2658 2.00000 240 -1.2650 2.00000 241 -1.2230 2.00000 242 -1.2175 2.00000 243 -1.1872 2.00000 244 -1.1870 2.00000 245 -1.1581 2.00000 246 -1.1372 2.00000 247 -1.0824 2.00000 248 -1.0735 2.00000 249 -1.0448 2.00000 250 -1.0179 2.00000 251 -1.0089 2.00000 252 -0.9961 2.00000 253 -0.9568 2.00000 254 -0.9498 2.00000 255 -0.9320 2.00000 256 -0.9203 2.00000 257 -0.9184 2.00000 258 -0.9183 2.00000 259 -0.8945 2.00000 260 -0.8686 2.00000 261 -0.8672 2.00000 262 -0.8672 2.00000 263 -0.8574 2.00000 264 -0.8231 2.00000 265 -0.8217 2.00000 266 -0.7845 2.00000 267 -0.7655 2.00000 268 -0.7344 2.00000 269 -0.7335 2.00000 270 -0.7206 2.00000 271 -0.7158 2.00000 272 -0.6847 2.00000 273 -0.6537 2.00000 274 -0.6522 2.00000 275 -0.6120 2.00000 276 -0.5950 2.00000 277 -0.5575 2.00000 278 -0.4851 2.00000 279 -0.3603 2.00000 280 -0.3580 2.00000 281 5.4720 0.00000 282 5.7247 0.00000 283 5.9521 0.00000 284 5.9915 0.00000 285 6.0521 0.00000 286 6.2292 0.00000 287 6.3586 0.00000 288 6.7185 0.00000 289 7.0040 0.00000 290 7.0146 0.00000 291 7.1582 0.00000 292 7.2233 0.00000 293 7.2327 0.00000 294 7.2847 0.00000 295 7.3382 0.00000 296 7.3862 0.00000 297 7.3962 0.00000 298 7.3969 0.00000 299 7.4609 0.00000 300 7.5893 0.00000 301 7.6222 0.00000 302 7.6733 0.00000 303 7.7579 0.00000 304 7.7720 0.00000 305 7.7913 0.00000 306 7.8620 0.00000 307 7.8931 0.00000 308 7.9030 0.00000 309 7.9085 0.00000 310 7.9896 0.00000 311 8.0160 0.00000 312 8.0534 0.00000 313 8.0866 0.00000 314 8.1185 0.00000 315 8.1445 0.00000 316 8.1554 0.00000 317 8.1558 0.00000 318 8.2323 0.00000 319 8.2366 0.00000 320 8.2712 0.00000 321 8.3003 0.00000 322 8.3381 0.00000 323 8.3653 0.00000 324 8.3811 0.00000 325 8.4202 0.00000 326 8.4387 0.00000 327 8.4641 0.00000 328 8.5537 0.00000 329 8.5713 0.00000 330 8.6156 0.00000 331 8.6324 0.00000 332 8.6748 0.00000 333 8.7168 0.00000 334 8.7690 0.00000 335 8.7714 0.00000 336 8.7841 0.00000 337 8.8109 0.00000 338 8.8675 0.00000 339 8.8786 0.00000 340 8.8942 0.00000 341 8.9145 0.00000 342 8.9288 0.00000 343 8.9530 0.00000 344 9.0463 0.00000 345 9.0546 0.00000 346 9.1015 0.00000 347 9.1843 0.00000 348 9.2128 0.00000 349 9.2167 0.00000 350 9.2330 0.00000 351 9.2634 0.00000 352 9.2730 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.149 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.149 -2.159 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.729 0.000 -0.000 -16.483 0.000 -0.000 -0.001 -0.001 0.000 -16.731 0.001 0.000 -16.486 0.001 -0.001 -0.001 -0.000 0.001 -16.730 -0.000 0.001 -16.485 0.000 0.000 -16.483 0.000 -0.000 -16.233 0.000 -0.000 -0.001 -0.001 0.000 -16.486 0.001 0.000 -16.236 0.001 -0.001 -0.001 -0.000 0.001 -16.485 -0.000 0.001 -16.235 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.086 0.016 0.000 -0.075 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.386 0.000 0.000 -1.358 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.017 0.086 0.000 3.229 -0.001 0.000 -1.235 0.010 0.000 0.000 0.033 -0.013 -0.005 -0.025 0.016 0.000 -0.001 3.326 0.000 0.010 -1.315 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.358 0.000 0.000 1.342 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.075 0.000 -1.235 0.010 0.000 1.251 -0.019 0.000 0.000 -0.027 0.014 0.005 0.026 -0.002 0.000 0.010 -1.315 0.000 -0.019 1.315 0.000 0.000 0.014 0.008 0.011 0.000 0.000 0.035 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.033 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2996786 Edisp (eV): -12.70664 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.39000 1160.39000 1160.39000 Ewald -5411.37851 -8319.90654 -7307.61622 -0.00000 0.00000 408.26373 Hartree 5838.50007 3877.33017 4327.50119 0.00001 0.00003 270.91349 E(xc) -2509.77400 -2514.31135 -2511.09184 0.00014 0.00002 1.25348 Local -8716.22383 -4055.02786 -5316.18014 0.00177 -0.00003 -654.61286 n-local -688.31735 -696.73635 -688.67529 -0.01459 -0.00011 -1.77511 augment 157.25673 170.34670 156.32036 -0.00174 -0.00009 -0.76654 Kinetic 10183.37355 10393.02211 10193.27164 0.06250 0.00103 -23.60052 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82109 -14.87594 -13.57052 -0.00000 0.00000 0.31136 ------------------------------------------------------------------------------------- Total 0.00555 0.23093 0.34917 0.00000 0.00000 -0.01296 in kB 0.00598 0.24864 0.37595 0.00000 0.00000 -0.01396 external pressure = 0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.06 direct lattice vectors reciprocal lattice vectors 19.737621613 0.000000000 -0.104132834 0.050689114 -0.062520357 0.004634028 9.868810807 7.997395151 -0.052066417 0.000000000 0.125040714 0.000000000 -0.862246169 0.000000000 9.431642213 0.000559648 0.000000000 0.106077238 length of vectors 19.737896306 12.702537811 9.470973724 0.080620441 0.125040714 0.106078714 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.145E-04 0.501E+02 0.127E+03 0.216E-10 -.506E+02 0.583E+00 0.000E+00 0.500E+00 -.385E-04 -.236E-06 -.197E-02 0.128E+03 -.145E-04 -.501E+02 -.127E+03 -.195E-10 0.506E+02 -.583E+00 0.000E+00 -.500E+00 0.385E-04 0.236E-06 0.197E-02 -.133E+03 -.366E-05 0.581E+02 0.133E+03 0.239E-11 -.583E+02 0.692E+00 0.424E-21 0.201E+00 0.219E-02 0.331E-06 0.307E-02 0.133E+03 0.366E-05 -.581E+02 -.133E+03 0.203E-10 0.583E+02 -.692E+00 -.424E-21 -.201E+00 -.219E-02 -.331E-06 -.307E-02 -.352E+02 -.765E+02 -.649E+02 0.346E+02 0.759E+02 0.654E+02 0.483E+00 0.580E+00 -.459E+00 0.745E-03 0.484E-03 0.327E-03 0.352E+02 -.765E+02 0.649E+02 -.346E+02 0.759E+02 -.654E+02 -.483E+00 0.580E+00 0.459E+00 -.745E-03 0.484E-03 -.327E-03 0.352E+02 0.765E+02 0.649E+02 -.346E+02 -.759E+02 -.654E+02 -.483E+00 -.580E+00 0.459E+00 -.745E-03 -.484E-03 -.327E-03 -.352E+02 0.765E+02 -.649E+02 0.346E+02 -.759E+02 0.654E+02 0.483E+00 -.580E+00 -.459E+00 0.745E-03 -.484E-03 0.327E-03 -.694E-12 -.182E-13 -.209E-11 0.217E-12 0.118E-12 0.192E-12 -.126E-28 0.000E+00 0.101E-27 0.978E-12 -.382E-12 -.375E-12 -.963E-14 0.147E-12 0.596E-13 -.145E-11 -.155E-11 -.407E-11 0.379E-28 0.000E+00 0.101E-27 0.149E-12 -.692E-12 0.737E-12 -.756E-13 -.209E-13 -.472E-13 -.296E-12 -.285E-12 -.485E-12 0.126E-28 0.000E+00 0.000E+00 -.439E-12 0.798E-12 0.941E-12 -.447E-12 -.368E-12 0.188E-11 -.167E-12 0.238E-12 0.196E-12 -.316E-28 0.000E+00 -.202E-27 -.659E-12 -.638E-12 -.138E-11 -.160E+01 0.152E+01 0.365E+01 0.156E+01 -.138E+01 -.410E+01 0.509E-01 -.111E+00 0.437E+00 -.340E-04 0.259E-03 0.119E-03 0.160E+01 0.152E+01 -.365E+01 -.156E+01 -.138E+01 0.410E+01 -.509E-01 -.111E+00 -.437E+00 0.341E-04 0.259E-03 -.119E-03 0.160E+01 -.152E+01 -.365E+01 -.156E+01 0.138E+01 0.410E+01 -.509E-01 0.111E+00 -.437E+00 0.340E-04 -.259E-03 -.119E-03 -.160E+01 -.152E+01 0.365E+01 0.156E+01 0.138E+01 -.410E+01 0.509E-01 0.111E+00 0.437E+00 -.341E-04 -.259E-03 0.119E-03 -.566E+02 -.750E+00 -.297E+01 0.555E+02 -.102E+01 0.379E+01 0.107E+01 0.180E+01 -.830E+00 -.471E-04 0.641E-05 0.390E-03 0.566E+02 -.750E+00 0.297E+01 -.555E+02 -.102E+01 -.379E+01 -.107E+01 0.180E+01 0.830E+00 0.472E-04 0.658E-05 -.390E-03 0.566E+02 0.750E+00 0.297E+01 -.555E+02 0.102E+01 -.379E+01 -.107E+01 -.180E+01 0.830E+00 0.471E-04 -.641E-05 -.390E-03 -.566E+02 0.750E+00 -.297E+01 0.555E+02 0.102E+01 0.379E+01 0.107E+01 -.180E+01 -.830E+00 -.472E-04 -.658E-05 0.390E-03 0.475E+02 0.227E+01 0.101E+02 -.499E+02 -.115E+01 -.990E+01 0.238E+01 -.110E+01 -.202E+00 -.198E-02 0.977E-03 -.112E-02 -.475E+02 0.227E+01 -.101E+02 0.499E+02 -.115E+01 0.990E+01 -.238E+01 -.110E+01 0.202E+00 0.198E-02 0.977E-03 0.112E-02 -.475E+02 -.227E+01 -.101E+02 0.499E+02 0.115E+01 0.990E+01 -.238E+01 0.110E+01 0.202E+00 0.198E-02 -.977E-03 0.112E-02 0.475E+02 -.227E+01 0.101E+02 -.499E+02 0.115E+01 -.990E+01 0.238E+01 0.110E+01 -.202E+00 -.198E-02 -.977E-03 -.112E-02 0.138E+02 -.621E-05 -.547E+02 -.142E+02 -.132E-10 0.549E+02 0.404E+00 0.000E+00 -.217E+00 -.422E-03 0.283E-06 0.197E-02 -.138E+02 0.621E-05 0.547E+02 0.142E+02 0.179E-10 -.549E+02 -.404E+00 0.000E+00 0.217E+00 0.422E-03 -.283E-06 -.197E-02 0.317E+02 -.228E-05 0.742E+02 -.323E+02 -.168E-10 -.747E+02 0.594E+00 0.000E+00 0.593E+00 0.106E-02 0.261E-06 0.274E-02 -.317E+02 0.228E-05 -.742E+02 0.323E+02 0.174E-10 0.747E+02 -.594E+00 0.000E+00 -.593E+00 -.106E-02 -.261E-06 -.274E-02 0.196E+02 -.791E+02 0.294E+02 -.199E+02 0.793E+02 -.298E+02 0.273E+00 -.131E+00 0.329E+00 -.917E-03 -.380E-03 -.188E-02 -.196E+02 -.791E+02 -.294E+02 0.199E+02 0.793E+02 0.298E+02 -.273E+00 -.131E+00 -.329E+00 0.917E-03 -.380E-03 0.188E-02 -.196E+02 0.791E+02 -.294E+02 0.199E+02 -.793E+02 0.298E+02 -.273E+00 0.131E+00 -.329E+00 0.917E-03 0.380E-03 0.188E-02 0.196E+02 0.791E+02 0.294E+02 -.199E+02 -.793E+02 -.298E+02 0.273E+00 0.131E+00 0.329E+00 -.917E-03 0.380E-03 -.188E-02 0.263E+02 -.216E+03 0.966E+02 -.363E+02 0.251E+03 -.116E+03 0.101E+02 -.355E+02 0.196E+02 -.480E-03 0.188E-02 -.599E-04 -.263E+02 -.216E+03 -.966E+02 0.363E+02 0.251E+03 0.116E+03 -.101E+02 -.355E+02 -.196E+02 0.481E-03 0.188E-02 0.599E-04 -.263E+02 0.216E+03 -.966E+02 0.363E+02 -.251E+03 0.116E+03 -.101E+02 0.355E+02 -.196E+02 0.480E-03 -.188E-02 0.599E-04 0.263E+02 0.216E+03 0.966E+02 -.363E+02 -.251E+03 -.116E+03 0.101E+02 0.355E+02 0.196E+02 -.481E-03 -.188E-02 -.599E-04 0.589E+01 0.225E+03 0.114E+03 -.147E+02 -.262E+03 -.136E+03 0.886E+01 0.361E+02 0.219E+02 -.192E-03 0.388E-02 0.689E-02 -.589E+01 0.225E+03 -.114E+03 0.147E+02 -.262E+03 0.136E+03 -.886E+01 0.361E+02 -.219E+02 0.192E-03 0.388E-02 -.689E-02 -.589E+01 -.225E+03 -.114E+03 0.147E+02 0.262E+03 0.136E+03 -.886E+01 -.361E+02 -.219E+02 0.192E-03 -.388E-02 -.689E-02 0.589E+01 -.225E+03 0.114E+03 -.147E+02 0.262E+03 -.136E+03 0.886E+01 -.361E+02 0.219E+02 -.192E-03 -.388E-02 0.689E-02 0.347E+02 0.392E+01 -.236E+03 -.491E+02 -.481E+01 0.278E+03 0.145E+02 0.880E+00 -.416E+02 0.107E-02 0.254E-03 -.677E-02 -.347E+02 0.392E+01 0.236E+03 0.491E+02 -.481E+01 -.278E+03 -.145E+02 0.880E+00 0.416E+02 -.107E-02 0.254E-03 0.677E-02 -.347E+02 -.392E+01 0.236E+03 0.491E+02 0.481E+01 -.278E+03 -.145E+02 -.880E+00 0.416E+02 -.107E-02 -.254E-03 0.677E-02 0.347E+02 -.392E+01 -.236E+03 -.491E+02 0.481E+01 0.278E+03 0.145E+02 -.880E+00 -.416E+02 0.107E-02 -.254E-03 -.677E-02 -.129E+02 -.202E+03 0.106E+03 0.459E+01 0.236E+03 -.124E+03 0.838E+01 -.340E+02 0.176E+02 -.129E-02 -.214E-02 0.209E-02 0.129E+02 -.202E+03 -.106E+03 -.459E+01 0.236E+03 0.124E+03 -.838E+01 -.340E+02 -.176E+02 0.129E-02 -.214E-02 -.209E-02 0.129E+02 0.202E+03 -.106E+03 -.459E+01 -.236E+03 0.124E+03 -.838E+01 0.340E+02 -.176E+02 0.129E-02 0.214E-02 -.209E-02 -.129E+02 0.202E+03 0.106E+03 0.459E+01 -.236E+03 -.124E+03 0.838E+01 0.340E+02 0.176E+02 -.129E-02 0.214E-02 0.209E-02 0.155E+02 0.195E+03 0.108E+03 -.263E+02 -.228E+03 -.125E+03 0.109E+02 0.326E+02 0.176E+02 0.660E-03 0.128E-03 0.303E-02 -.155E+02 0.195E+03 -.108E+03 0.263E+02 -.228E+03 0.125E+03 -.109E+02 0.326E+02 -.176E+02 -.660E-03 0.128E-03 -.303E-02 -.155E+02 -.195E+03 -.108E+03 0.263E+02 0.228E+03 0.125E+03 -.109E+02 -.326E+02 -.176E+02 -.660E-03 -.128E-03 -.303E-02 0.155E+02 -.195E+03 0.108E+03 -.263E+02 0.228E+03 -.125E+03 0.109E+02 -.326E+02 0.176E+02 0.660E-03 -.128E-03 0.303E-02 0.294E+02 -.252E+01 -.218E+03 -.417E+02 0.351E+01 0.257E+03 0.124E+02 -.986E+00 -.388E+02 0.110E-02 0.101E-02 0.206E-04 -.294E+02 -.252E+01 0.218E+03 0.417E+02 0.351E+01 -.257E+03 -.124E+02 -.986E+00 0.388E+02 -.110E-02 0.101E-02 -.207E-04 -.294E+02 0.252E+01 0.218E+03 0.417E+02 -.351E+01 -.257E+03 -.124E+02 0.986E+00 0.388E+02 -.110E-02 -.101E-02 -.206E-04 0.294E+02 0.252E+01 -.218E+03 -.417E+02 -.351E+01 0.257E+03 0.124E+02 0.986E+00 -.388E+02 0.110E-02 -.101E-02 0.207E-04 -.247E+03 -.486E+02 -.107E+02 0.287E+03 0.551E+02 0.145E+02 -.405E+02 -.645E+01 -.381E+01 0.168E-02 -.126E-03 0.147E-03 0.247E+03 -.486E+02 0.107E+02 -.287E+03 0.551E+02 -.145E+02 0.405E+02 -.645E+01 0.381E+01 -.168E-02 -.126E-03 -.147E-03 0.247E+03 0.486E+02 0.107E+02 -.287E+03 -.551E+02 -.145E+02 0.405E+02 0.645E+01 0.381E+01 -.168E-02 0.126E-03 -.147E-03 -.247E+03 0.486E+02 -.107E+02 0.287E+03 -.551E+02 0.145E+02 -.405E+02 0.645E+01 -.381E+01 0.168E-02 0.126E-03 0.147E-03 -.271E+03 0.178E+02 -.668E+00 0.318E+03 -.192E+02 0.142E+01 -.470E+02 0.133E+01 -.782E+00 0.389E-02 0.926E-04 0.130E-02 0.271E+03 0.178E+02 0.668E+00 -.318E+03 -.192E+02 -.142E+01 0.470E+02 0.133E+01 0.782E+00 -.389E-02 0.921E-04 -.130E-02 0.271E+03 -.178E+02 0.668E+00 -.318E+03 0.192E+02 -.142E+01 0.470E+02 -.133E+01 0.782E+00 -.389E-02 -.926E-04 -.130E-02 -.271E+03 -.178E+02 -.668E+00 0.318E+03 0.192E+02 0.142E+01 -.470E+02 -.133E+01 -.782E+00 0.389E-02 -.921E-04 0.130E-02 -.597E+01 -.566E-05 -.116E+03 -.817E+01 -.300E-12 0.830E+02 0.141E+02 0.000E+00 0.328E+02 -.412E-03 -.384E-07 0.478E-03 0.597E+01 0.566E-05 0.116E+03 0.817E+01 -.323E-11 -.830E+02 -.141E+02 0.000E+00 -.328E+02 0.412E-03 0.384E-07 -.478E-03 0.484E+00 0.308E-05 -.107E+03 -.484E+01 0.805E-11 0.745E+02 0.437E+01 0.271E-19 0.329E+02 -.168E-03 -.104E-06 -.413E-03 -.484E+00 -.308E-05 0.107E+03 0.484E+01 -.694E-11 -.745E+02 -.437E+01 -.271E-19 -.329E+02 0.168E-03 0.104E-06 0.413E-03 0.224E+02 0.525E+02 -.195E+00 -.277E+02 -.201E+02 -.942E+01 0.530E+01 -.323E+02 0.965E+01 -.186E-03 -.126E-02 -.276E-03 -.224E+02 0.525E+02 0.195E+00 0.277E+02 -.201E+02 0.942E+01 -.530E+01 -.323E+02 -.965E+01 0.186E-03 -.126E-02 0.276E-03 -.224E+02 -.525E+02 0.195E+00 0.277E+02 0.201E+02 0.942E+01 -.530E+01 0.323E+02 -.965E+01 0.186E-03 0.126E-02 0.276E-03 0.224E+02 -.525E+02 -.195E+00 -.277E+02 0.201E+02 -.942E+01 0.530E+01 0.323E+02 0.965E+01 -.186E-03 0.126E-02 -.276E-03 0.187E+02 -.106E+03 0.148E+03 -.544E+02 0.999E+02 -.166E+03 0.357E+02 0.643E+01 0.177E+02 0.239E-03 0.733E-03 -.660E-03 -.187E+02 -.106E+03 -.148E+03 0.544E+02 0.999E+02 0.166E+03 -.357E+02 0.643E+01 -.177E+02 -.239E-03 0.733E-03 0.660E-03 -.187E+02 0.106E+03 -.148E+03 0.544E+02 -.999E+02 0.166E+03 -.357E+02 -.643E+01 -.177E+02 -.239E-03 -.733E-03 0.660E-03 0.187E+02 0.106E+03 0.148E+03 -.544E+02 -.999E+02 -.166E+03 0.357E+02 -.643E+01 0.177E+02 0.239E-03 -.733E-03 -.660E-03 0.237E+02 0.116E+03 0.823E+02 -.611E+02 -.105E+03 -.805E+02 0.374E+02 -.110E+02 -.182E+01 0.124E-02 0.376E-02 -.689E-02 -.237E+02 0.116E+03 -.823E+02 0.611E+02 -.105E+03 0.805E+02 -.374E+02 -.110E+02 0.182E+01 -.124E-02 0.376E-02 0.689E-02 -.237E+02 -.116E+03 -.823E+02 0.611E+02 0.105E+03 0.805E+02 -.374E+02 0.110E+02 0.182E+01 -.124E-02 -.376E-02 0.689E-02 0.237E+02 -.116E+03 0.823E+02 -.611E+02 0.105E+03 -.805E+02 0.374E+02 0.110E+02 -.182E+01 0.124E-02 -.376E-02 -.689E-02 -.187E+02 0.346E+02 -.284E+02 0.398E+02 -.126E+02 0.413E+02 -.211E+02 -.220E+02 -.128E+02 0.346E-03 0.752E-03 -.211E-03 0.187E+02 0.346E+02 0.284E+02 -.398E+02 -.126E+02 -.413E+02 0.211E+02 -.220E+02 0.128E+02 -.346E-03 0.752E-03 0.211E-03 0.187E+02 -.346E+02 0.284E+02 -.398E+02 0.126E+02 -.413E+02 0.211E+02 0.220E+02 0.128E+02 -.346E-03 -.752E-03 0.211E-03 -.187E+02 -.346E+02 -.284E+02 0.398E+02 0.126E+02 0.413E+02 -.211E+02 0.220E+02 -.128E+02 0.346E-03 -.752E-03 -.211E-03 0.329E+02 0.108E-04 -.497E+02 -.611E+02 0.418E-11 0.269E+02 0.281E+02 0.271E-19 0.228E+02 0.407E-02 -.950E-07 -.579E-02 -.329E+02 -.108E-04 0.497E+02 0.611E+02 -.126E-11 -.269E+02 -.281E+02 -.271E-19 -.228E+02 -.407E-02 0.950E-07 0.579E-02 -.722E+02 0.242E-05 -.362E+02 0.801E+02 -.111E-11 0.377E+02 -.787E+01 0.000E+00 -.145E+01 0.269E-03 0.554E-09 0.152E-03 0.722E+02 -.242E-05 0.362E+02 -.801E+02 0.114E-11 -.377E+02 0.787E+01 0.000E+00 0.145E+01 -.269E-03 -.555E-09 -.152E-03 0.319E+02 -.125E-05 -.914E+02 -.358E+02 0.207E-12 0.989E+02 0.400E+01 0.000E+00 -.744E+01 0.113E-03 0.148E-07 0.174E-03 -.319E+02 0.125E-05 0.914E+02 0.358E+02 -.566E-12 -.989E+02 -.400E+01 0.000E+00 0.744E+01 -.113E-03 -.148E-07 -.174E-03 -.532E+02 0.250E-05 -.381E+02 0.600E+02 -.101E-11 0.409E+02 -.676E+01 0.847E-21 -.278E+01 -.502E-04 -.211E-07 -.259E-04 0.532E+02 -.250E-05 0.381E+02 -.600E+02 -.821E-12 -.409E+02 0.676E+01 -.847E-21 0.278E+01 0.502E-04 0.211E-07 0.259E-04 0.478E+02 0.986E-06 -.891E+02 -.530E+02 0.162E-11 0.958E+02 0.515E+01 0.000E+00 -.667E+01 0.713E-04 -.525E-08 -.530E-04 -.478E+02 -.986E-06 0.891E+02 0.530E+02 -.138E-11 -.958E+02 -.515E+01 0.000E+00 0.667E+01 -.713E-04 0.525E-08 0.530E-04 -.362E+02 0.275E+02 -.480E+02 0.406E+02 -.295E+02 0.531E+02 -.439E+01 0.195E+01 -.511E+01 0.612E-04 -.877E-04 0.105E-03 0.362E+02 0.275E+02 0.480E+02 -.406E+02 -.295E+02 -.531E+02 0.439E+01 0.195E+01 0.511E+01 -.612E-04 -.877E-04 -.105E-03 0.362E+02 -.275E+02 0.480E+02 -.406E+02 0.295E+02 -.531E+02 0.439E+01 -.195E+01 0.511E+01 -.612E-04 0.877E-04 -.105E-03 -.362E+02 -.275E+02 -.480E+02 0.406E+02 0.295E+02 0.531E+02 -.439E+01 -.195E+01 -.511E+01 0.612E-04 0.877E-04 0.105E-03 0.400E+02 0.656E+02 0.201E+02 -.441E+02 -.718E+02 -.220E+02 0.412E+01 0.613E+01 0.193E+01 -.438E-04 -.119E-03 -.211E-04 -.400E+02 0.656E+02 -.201E+02 0.441E+02 -.718E+02 0.220E+02 -.412E+01 0.613E+01 -.193E+01 0.438E-04 -.119E-03 0.211E-04 -.400E+02 -.656E+02 -.201E+02 0.441E+02 0.718E+02 0.220E+02 -.412E+01 -.613E+01 -.193E+01 0.438E-04 0.119E-03 0.211E-04 0.400E+02 -.656E+02 0.201E+02 -.441E+02 0.718E+02 -.220E+02 0.412E+01 -.613E+01 0.193E+01 -.438E-04 0.119E-03 -.211E-04 -.622E+02 -.179E+02 0.465E+02 0.692E+02 0.175E+02 -.502E+02 -.693E+01 0.428E+00 0.367E+01 0.152E-03 0.171E-03 -.149E-03 0.622E+02 -.179E+02 -.465E+02 -.692E+02 0.175E+02 0.502E+02 0.693E+01 0.428E+00 -.367E+01 -.152E-03 0.171E-03 0.149E-03 0.622E+02 0.179E+02 -.465E+02 -.692E+02 -.175E+02 0.502E+02 0.693E+01 -.428E+00 -.367E+01 -.152E-03 -.171E-03 0.149E-03 -.622E+02 0.179E+02 0.465E+02 0.692E+02 -.175E+02 -.502E+02 -.693E+01 -.428E+00 0.367E+01 0.152E-03 -.171E-03 -.149E-03 -.206E+02 -.457E+02 -.241E+02 0.220E+02 0.493E+02 0.309E+02 -.143E+01 -.358E+01 -.682E+01 0.136E-04 0.227E-03 0.131E-04 0.206E+02 -.457E+02 0.241E+02 -.220E+02 0.493E+02 -.309E+02 0.143E+01 -.358E+01 0.682E+01 -.136E-04 0.227E-03 -.131E-04 0.206E+02 0.457E+02 0.241E+02 -.220E+02 -.493E+02 -.309E+02 0.143E+01 0.358E+01 0.682E+01 -.136E-04 -.227E-03 -.131E-04 -.206E+02 0.457E+02 -.241E+02 0.220E+02 -.493E+02 0.309E+02 -.143E+01 0.358E+01 -.682E+01 0.136E-04 -.227E-03 0.131E-04 -.473E+02 0.224E+02 0.644E+02 0.522E+02 -.217E+02 -.712E+02 -.487E+01 -.670E+00 0.675E+01 -.133E-03 0.392E-04 -.691E-05 0.473E+02 0.224E+02 -.644E+02 -.522E+02 -.217E+02 0.712E+02 0.487E+01 -.670E+00 -.675E+01 0.133E-03 0.392E-04 0.696E-05 0.473E+02 -.224E+02 -.644E+02 -.522E+02 0.217E+02 0.712E+02 0.487E+01 0.670E+00 -.675E+01 0.133E-03 -.392E-04 0.691E-05 -.473E+02 -.224E+02 0.644E+02 0.522E+02 0.217E+02 -.712E+02 -.487E+01 0.670E+00 0.675E+01 -.133E-03 -.392E-04 -.696E-05 -.380E+02 0.564E+02 -.236E+02 0.417E+02 -.611E+02 0.291E+02 -.361E+01 0.470E+01 -.562E+01 0.246E-03 -.333E-04 -.233E-03 0.380E+02 0.564E+02 0.236E+02 -.417E+02 -.611E+02 -.291E+02 0.361E+01 0.470E+01 0.562E+01 -.246E-03 -.333E-04 0.233E-03 0.380E+02 -.564E+02 0.236E+02 -.417E+02 0.611E+02 -.291E+02 0.361E+01 -.470E+01 0.562E+01 -.246E-03 0.333E-04 0.233E-03 -.380E+02 -.564E+02 -.236E+02 0.417E+02 0.611E+02 0.291E+02 -.361E+01 -.470E+01 -.562E+01 0.246E-03 0.333E-04 -.233E-03 -.237E+01 0.800E+02 -.341E+01 0.304E+01 -.877E+02 0.285E+01 -.692E+00 0.764E+01 0.546E+00 0.114E-03 -.178E-03 -.984E-05 0.237E+01 0.800E+02 0.341E+01 -.304E+01 -.877E+02 -.285E+01 0.692E+00 0.764E+01 -.546E+00 -.114E-03 -.178E-03 0.983E-05 0.237E+01 -.800E+02 0.341E+01 -.304E+01 0.877E+02 -.285E+01 0.692E+00 -.764E+01 -.546E+00 -.114E-03 0.178E-03 0.984E-05 -.237E+01 -.800E+02 -.341E+01 0.304E+01 0.877E+02 0.285E+01 -.692E+00 -.764E+01 0.546E+00 0.114E-03 0.178E-03 -.983E-05 0.448E+02 -.104E+02 0.214E+02 -.515E+02 0.121E+02 -.252E+02 0.668E+01 -.175E+01 0.383E+01 0.180E-03 0.537E-05 -.135E-04 -.448E+02 -.104E+02 -.214E+02 0.515E+02 0.121E+02 0.252E+02 -.668E+01 -.175E+01 -.383E+01 -.180E-03 0.538E-05 0.135E-04 -.448E+02 0.104E+02 -.214E+02 0.515E+02 -.121E+02 0.252E+02 -.668E+01 0.175E+01 -.383E+01 -.180E-03 -.537E-05 0.135E-04 0.448E+02 0.104E+02 0.214E+02 -.515E+02 -.121E+02 -.252E+02 0.668E+01 0.175E+01 0.383E+01 0.180E-03 -.538E-05 -.135E-04 -.593E+02 -.170E-05 0.158E+02 0.663E+02 0.163E-11 -.182E+02 -.704E+01 0.000E+00 0.243E+01 -.306E-03 -.287E-07 -.233E-04 0.593E+02 0.170E-05 -.158E+02 -.663E+02 -.102E-11 0.182E+02 0.704E+01 0.000E+00 -.243E+01 0.306E-03 0.287E-07 0.233E-04 0.134E+02 0.757E-07 -.792E+02 -.139E+02 0.129E-11 0.874E+02 0.440E+00 0.000E+00 -.810E+01 0.727E-04 -.346E-07 0.139E-03 -.134E+02 -.757E-07 0.792E+02 0.139E+02 0.604E-13 -.874E+02 -.440E+00 0.000E+00 0.810E+01 -.727E-04 0.346E-07 -.139E-03 ----------------------------------------------------------------------------------------------- -.627E-10 -.857E-10 -.296E-09 0.442E-12 0.176E-12 -.114E-12 -.444E-14 -.888E-14 0.213E-13 0.151E-10 -.683E-11 0.112E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37805 0.00000 3.89263 -0.000687 -0.000000 0.001045 5.49733 0.00000 5.43488 0.000687 -0.000000 -0.001045 2.97345 0.00000 8.76695 -0.000366 -0.000000 -0.000090 15.90193 0.00000 0.56056 0.000366 -0.000000 0.000090 22.86507 4.95074 7.81598 -0.000179 -0.000185 0.003078 15.74793 4.95074 1.40739 0.000179 -0.000185 -0.003078 5.87912 3.04665 1.45946 0.000179 0.000185 -0.003078 12.99626 3.04665 7.86805 -0.000179 0.000185 0.003078 9.43769 0.00000 4.66375 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50328 3.99870 4.68979 0.000000 -0.000000 -0.000000 14.37209 3.99870 4.63772 0.000000 -0.000000 -0.000000 19.55533 4.00503 2.20748 0.004698 0.001107 0.003169 19.05766 4.00503 7.01590 -0.004698 0.001107 -0.003169 9.18885 3.99237 7.06796 -0.004698 -0.001107 -0.003169 9.68652 3.99237 2.25955 0.004698 -0.001107 0.003169 21.19380 5.28107 4.76123 0.031059 0.012690 -0.000247 17.41920 5.28107 4.46215 -0.031059 0.012690 0.000247 7.55039 2.71632 4.51421 -0.031059 -0.012690 0.000247 11.32499 2.71632 4.81330 0.031059 -0.012690 -0.000247 16.94403 2.72812 9.22541 0.010077 0.006939 0.007257 21.66897 2.72812 -0.00203 -0.010077 0.006939 -0.007257 11.80016 5.26928 0.05003 -0.010077 -0.006939 -0.007257 7.07522 5.26928 9.27748 0.010077 -0.006939 0.007257 3.86070 0.00000 2.55026 -0.000923 -0.000000 0.006435 15.01468 0.00000 6.77725 0.000923 -0.000000 -0.006435 2.23286 0.00000 5.71998 -0.001317 -0.000000 0.009278 16.64252 0.00000 3.60753 0.001317 -0.000000 -0.009278 23.23752 6.21341 1.15841 -0.003557 0.001531 -0.001928 15.37548 6.21341 8.06496 0.003557 0.001531 0.001928 5.50667 1.78398 8.11703 0.003557 -0.001531 0.001928 13.36871 1.78398 1.21048 -0.003557 -0.001531 -0.001928 20.33497 3.85213 8.57723 0.016225 -0.014647 0.014753 18.27802 3.85213 0.64615 -0.016225 -0.014647 -0.014753 8.40921 4.14527 0.69821 -0.016225 0.014647 -0.014753 10.46616 4.14527 8.62930 0.016225 0.014647 0.014753 20.78066 4.15579 3.89302 -0.015406 -0.036917 -0.039789 17.83234 4.15579 5.33035 0.015406 -0.036917 0.039789 7.96353 3.84161 5.38242 0.015406 0.036917 0.039789 10.91185 3.84161 3.94509 -0.015406 0.036917 -0.039789 20.61448 5.12095 6.10631 -0.022085 0.001860 0.047139 17.99852 5.12095 3.11707 0.022085 0.001860 -0.047139 8.12971 2.87644 3.16913 0.022085 -0.001860 -0.047139 10.74567 2.87644 6.15837 -0.022085 -0.001860 0.047139 20.75211 6.57951 4.14620 -0.008214 0.020982 -0.003590 17.86089 6.57951 5.07718 0.008214 0.020982 0.003590 7.99208 1.41788 5.12924 0.008214 -0.020982 0.003590 10.88330 1.41788 4.19827 -0.008214 -0.020982 -0.003590 20.28961 1.43687 8.85216 0.017753 0.012071 0.000508 18.32339 1.43687 0.37122 -0.017753 0.012071 -0.000508 8.45457 6.56053 0.42328 -0.017753 -0.012071 -0.000508 10.42080 6.56053 8.90423 0.017753 -0.012071 0.000508 21.13816 2.92269 1.38141 0.007740 0.001082 -0.004523 17.47484 2.92269 7.84197 -0.007740 0.001082 0.004523 7.60602 5.07471 7.89404 -0.007740 -0.001082 0.004523 11.26935 5.07471 1.43347 0.007740 -0.001082 -0.004523 22.68005 5.35146 4.86259 0.005972 0.006625 -0.001443 15.93295 5.35146 4.36079 -0.005972 0.006625 0.001443 6.06414 2.64594 4.41286 -0.005972 -0.006625 0.001443 12.81124 2.64594 4.91465 0.005972 -0.006625 -0.001443 3.40208 2.68215 0.11623 -0.021611 0.000714 0.000243 15.47330 2.68215 9.21128 0.021611 0.000714 -0.000243 25.34211 5.31525 9.15921 0.021611 -0.000714 -0.000243 13.27089 5.31525 0.06416 -0.021611 -0.000714 0.000243 0.70080 0.00000 1.95886 -0.024237 -0.000000 0.026602 18.17457 0.00000 7.36865 0.024237 -0.000000 -0.026602 9.97158 0.00000 6.61932 0.011199 -0.000000 0.005335 8.90379 0.00000 2.70819 -0.011199 -0.000000 -0.005335 3.60536 2.74745 6.07922 0.006321 0.014862 0.002372 15.27002 2.74745 3.24829 -0.006321 0.014862 -0.002372 25.13883 5.24994 3.19623 -0.006321 -0.014862 -0.002372 13.47417 5.24994 6.02715 0.006321 -0.014862 0.002372 20.25942 5.82007 1.51675 0.003703 0.001879 0.017041 18.35357 5.82007 7.70663 -0.003703 0.001879 -0.017041 8.48476 2.17733 7.75870 -0.003703 -0.001879 -0.017041 10.39061 2.17733 1.56881 0.003703 -0.001879 0.017041 19.74387 2.25609 6.12645 0.016694 -0.002156 -0.005898 18.86912 2.25609 3.09692 -0.016694 -0.002156 0.005898 9.00031 5.74131 3.14899 -0.016694 0.002156 0.005898 9.87506 5.74131 6.17852 0.016694 0.002156 -0.005898 3.59157 2.98305 3.17233 -0.004411 -0.007651 -0.006011 15.28380 2.98305 6.15518 0.004411 -0.007651 0.006011 25.15261 5.01434 6.10312 0.004411 0.007651 0.006011 13.46038 5.01434 3.12026 -0.004411 0.007651 -0.006011 12.24106 0.00000 7.88740 0.000375 -0.000000 0.001347 6.63431 0.00000 1.44011 -0.000375 -0.000000 -0.001347 1.66477 0.00000 2.15351 0.009334 -0.000000 0.004193 17.21060 0.00000 7.17400 -0.009334 -0.000000 -0.004193 0.25085 0.00000 2.82058 0.003970 -0.000000 -0.021695 18.62452 0.00000 6.50693 -0.003970 -0.000000 0.021695 10.89073 0.00000 7.01354 -0.009147 -0.000000 0.002822 7.98465 0.00000 2.31397 0.009147 -0.000000 -0.002822 9.38135 0.00000 7.39147 0.006532 -0.000000 -0.002558 9.49402 0.00000 1.93604 -0.006532 -0.000000 0.002558 4.23083 2.44471 6.80744 0.004877 -0.000380 -0.002027 14.64455 2.44471 2.52007 -0.004877 -0.000380 0.002027 24.51336 5.55268 2.46801 -0.004877 0.000380 0.002027 14.09964 5.55268 6.75537 0.004877 0.000380 -0.002027 3.08318 1.93917 5.83839 -0.009800 -0.010616 -0.001245 15.79220 1.93917 3.48912 0.009800 -0.010616 0.001245 25.66101 6.05823 3.43706 0.009800 0.010616 0.001245 12.95199 6.05823 5.78632 -0.009800 0.010616 -0.001245 21.14260 5.76931 1.07608 0.004652 -0.000668 -0.006782 17.47040 5.76931 8.14729 -0.004652 -0.000668 0.006782 7.60159 2.22808 8.19936 -0.004652 0.000668 0.006782 11.27379 2.22808 1.12815 0.004652 0.000668 -0.006782 20.46202 6.26744 2.37520 -0.005737 -0.001163 -0.005131 18.15098 6.26744 6.84817 0.005737 -0.001163 0.005131 8.28217 1.72996 6.90024 0.005737 0.001163 0.005131 10.59321 1.72996 2.42727 -0.005737 0.001163 -0.005131 20.33379 2.32677 5.35136 -0.009659 0.012294 0.000056 18.27921 2.32677 3.87201 0.009659 0.012294 -0.000056 8.41040 5.67063 3.92408 0.009659 -0.012294 -0.000056 10.46498 5.67063 5.40343 -0.009659 -0.012294 0.000056 20.19978 1.69150 6.78798 0.002092 0.004192 -0.017395 18.41322 1.69150 2.43539 -0.002092 0.004192 0.017395 8.54440 6.30589 2.48746 -0.002092 -0.004192 0.017395 10.33097 6.30589 6.84005 0.002092 -0.004192 -0.017395 3.67297 1.99924 3.09600 0.004212 0.006349 0.003179 15.20240 1.99924 6.23151 -0.004212 0.006349 -0.003179 25.07122 5.99816 6.17944 -0.004212 -0.006349 -0.003179 13.54178 5.99816 3.04393 0.004212 -0.006349 0.003179 22.49096 3.18983 2.58612 -0.001462 0.003740 -0.000356 16.12203 3.18983 6.63725 0.001462 0.003740 0.000356 6.25322 4.80756 6.68932 0.001462 -0.003740 0.000356 12.62215 4.80756 2.63819 -0.001462 -0.003740 -0.000356 13.18936 0.00000 7.59219 0.010715 -0.000000 -0.012647 5.68601 0.00000 1.73532 -0.010715 -0.000000 0.012647 12.21497 0.00000 8.86887 0.001318 -0.000000 -0.002831 6.66040 0.00000 0.45863 -0.001318 -0.000000 0.002831 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2220703220 eV energy without entropy= -689.2220703220 energy(sigma->0) = -689.22207032 d Force = 0.5464389E-03[ 0.241E-04, 0.107E-02] d Energy = 0.5849635E-03-0.385E-04 d Force =-0.2143946E+01[-0.215E+01,-0.214E+01] d Ewald =-0.2210739E+01 0.668E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.7925059E-03 (-0.3187211E-02) number of electron 559.9999947 magnetization augmentation part 35.1145691 magnetization free energy = -0.676516224792E+03 energy without entropy= -0.676516224792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.5537432E-04 (-0.7240287E-04) number of electron 559.9999947 magnetization augmentation part 35.1132755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9630 0.9630 free energy = -0.676516280166E+03 energy without entropy= -0.676516280166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) : 0.4314410E-05 (-0.1724372E-05) number of electron 559.9999947 magnetization augmentation part 35.1132755 magnetization free energy = -0.676516275852E+03 energy without entropy= -0.676516275852E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2749 2 -35.2749 3 -34.8988 4 -34.8988 5 -34.8093 6 -34.8093 7 -34.8093 8 -34.8093 9 -38.9057 10 -38.9259 11 -38.8383 12 -38.8383 13 -38.8311 14 -38.8311 15 -38.8311 16 -38.8311 17 -95.0220 18 -95.0220 19 -95.0220 20 -95.0220 21 -94.6844 22 -94.6844 23 -94.6844 24 -94.6844 25 -93.7602 26 -93.7602 27 -93.2219 28 -93.2219 29 -93.0953 30 -93.0953 31 -93.0953 32 -93.0953 33 -74.2670 34 -74.2670 35 -74.2670 36 -74.2670 37 -74.5475 38 -74.5475 39 -74.5475 40 -74.5475 41 -74.4963 42 -74.4963 43 -74.4963 44 -74.4963 45 -74.7064 46 -74.7064 47 -74.7064 48 -74.7064 49 -74.3919 50 -74.3919 51 -74.3919 52 -74.3919 53 -74.3555 54 -74.3555 55 -74.3555 56 -74.3555 57 -74.6055 58 -74.6055 59 -74.6055 60 -74.6055 61 -74.0235 62 -74.0235 63 -74.0235 64 -74.0235 65 -75.0165 66 -75.0165 67 -74.6923 68 -74.6923 69 -74.9372 70 -74.9372 71 -74.9372 72 -74.9372 73 -74.6908 74 -74.6908 75 -74.6908 76 -74.6908 77 -75.2668 78 -75.2668 79 -75.2668 80 -75.2668 81 -74.9358 82 -74.9358 83 -74.9358 84 -74.9358 85 -74.9340 86 -74.9340 87 -38.5175 88 -38.5175 89 -38.9347 90 -38.9347 91 -37.8327 92 -37.8327 93 -38.7689 94 -38.7689 95 -38.0706 96 -38.0706 97 -38.0706 98 -38.0706 99 -38.4064 100 -38.4064 101 -38.4064 102 -38.4064 103 -38.0901 104 -38.0902 105 -38.0901 106 -38.0902 107 -38.3062 108 -38.3062 109 -38.3062 110 -38.3062 111 -38.9431 112 -38.9431 113 -38.9431 114 -38.9431 115 -38.7818 116 -38.7818 117 -38.7818 118 -38.7818 119 -38.4269 120 -38.4268 121 -38.4269 122 -38.4268 123 -38.2325 124 -38.2325 125 -38.2325 126 -38.2325 127 -38.4286 128 -38.4286 129 -38.5747 130 -38.5747 E-fermi : -0.0490 XC(G=0): -8.6672 alpha+bet : -7.9169 Fermi energy: -0.0489511718 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9988 2.00000 2 -27.9988 2.00000 3 -27.6421 2.00000 4 -27.6420 2.00000 5 -27.5472 2.00000 6 -27.5472 2.00000 7 -27.5409 2.00000 8 -27.5408 2.00000 9 -23.4858 2.00000 10 -23.4762 2.00000 11 -23.4166 2.00000 12 -23.4133 2.00000 13 -23.1097 2.00000 14 -23.1041 2.00000 15 -23.0503 2.00000 16 -23.0454 2.00000 17 -20.0204 2.00000 18 -19.9907 2.00000 19 -19.9485 2.00000 20 -19.9135 2.00000 21 -19.7876 2.00000 22 -19.7662 2.00000 23 -19.7333 2.00000 24 -19.7306 2.00000 25 -19.6861 2.00000 26 -19.6599 2.00000 27 -19.6288 2.00000 28 -19.6263 2.00000 29 -19.5590 2.00000 30 -19.5507 2.00000 31 -19.5430 2.00000 32 -19.5356 2.00000 33 -19.5328 2.00000 34 -19.4977 2.00000 35 -19.4947 2.00000 36 -19.4844 2.00000 37 -19.3162 2.00000 38 -19.2859 2.00000 39 -19.2387 2.00000 40 -19.2378 2.00000 41 -19.2257 2.00000 42 -19.2177 2.00000 43 -19.1908 2.00000 44 -19.1891 2.00000 45 -19.1852 2.00000 46 -19.1781 2.00000 47 -19.1250 2.00000 48 -19.1138 2.00000 49 -19.0933 2.00000 50 -19.0604 2.00000 51 -18.9548 2.00000 52 -18.9175 2.00000 53 -18.9145 2.00000 54 -18.9075 2.00000 55 -18.8700 2.00000 56 -18.8540 2.00000 57 -18.8530 2.00000 58 -18.8501 2.00000 59 -18.8150 2.00000 60 -18.7958 2.00000 61 -18.7595 2.00000 62 -18.7362 2.00000 63 -13.4369 2.00000 64 -13.4354 2.00000 65 -12.8766 2.00000 66 -12.8709 2.00000 67 -12.8141 2.00000 68 -12.8109 2.00000 69 -12.7341 2.00000 70 -12.7317 2.00000 71 -11.5113 2.00000 72 -11.5112 2.00000 73 -11.5043 2.00000 74 -11.5020 2.00000 75 -11.4724 2.00000 76 -11.4724 2.00000 77 -11.1815 2.00000 78 -11.1764 2.00000 79 -11.1562 2.00000 80 -11.1508 2.00000 81 -11.1499 2.00000 82 -11.1457 2.00000 83 -11.1260 2.00000 84 -11.1222 2.00000 85 -11.0969 2.00000 86 -11.0932 2.00000 87 -11.0679 2.00000 88 -11.0638 2.00000 89 -11.0445 2.00000 90 -11.0400 2.00000 91 -11.0381 2.00000 92 -11.0380 2.00000 93 -11.0283 2.00000 94 -11.0264 2.00000 95 -9.4887 2.00000 96 -9.3111 2.00000 97 -9.2802 2.00000 98 -9.1045 2.00000 99 -9.0588 2.00000 100 -8.8171 2.00000 101 -8.8112 2.00000 102 -8.6640 2.00000 103 -8.0877 2.00000 104 -7.9358 2.00000 105 -7.8509 2.00000 106 -7.7126 2.00000 107 -7.6906 2.00000 108 -7.6802 2.00000 109 -7.6518 2.00000 110 -7.6181 2.00000 111 -7.5891 2.00000 112 -7.5169 2.00000 113 -7.4776 2.00000 114 -7.4579 2.00000 115 -7.4399 2.00000 116 -7.4259 2.00000 117 -7.4028 2.00000 118 -7.3384 2.00000 119 -7.3302 2.00000 120 -7.3001 2.00000 121 -7.2506 2.00000 122 -7.1845 2.00000 123 -7.1656 2.00000 124 -7.0651 2.00000 125 -7.0282 2.00000 126 -6.9695 2.00000 127 -6.9621 2.00000 128 -6.8558 2.00000 129 -6.7932 2.00000 130 -6.7403 2.00000 131 -6.6545 2.00000 132 -6.6506 2.00000 133 -6.6393 2.00000 134 -6.5978 2.00000 135 -6.5662 2.00000 136 -6.5278 2.00000 137 -6.3767 2.00000 138 -6.3758 2.00000 139 -6.3339 2.00000 140 -6.2418 2.00000 141 -6.2176 2.00000 142 -6.1947 2.00000 143 -6.0961 2.00000 144 -6.0860 2.00000 145 -5.9370 2.00000 146 -5.9363 2.00000 147 -5.7489 2.00000 148 -5.7063 2.00000 149 -5.3573 2.00000 150 -5.3184 2.00000 151 -5.1842 2.00000 152 -5.1627 2.00000 153 -4.9479 2.00000 154 -4.8639 2.00000 155 -4.8608 2.00000 156 -4.8501 2.00000 157 -4.7740 2.00000 158 -4.6921 2.00000 159 -4.6410 2.00000 160 -4.5933 2.00000 161 -4.5863 2.00000 162 -4.5387 2.00000 163 -4.4480 2.00000 164 -4.4345 2.00000 165 -4.3369 2.00000 166 -4.3036 2.00000 167 -4.1429 2.00000 168 -4.1291 2.00000 169 -3.8328 2.00000 170 -3.7527 2.00000 171 -3.7393 2.00000 172 -3.7141 2.00000 173 -3.6562 2.00000 174 -3.6152 2.00000 175 -3.5428 2.00000 176 -3.4991 2.00000 177 -3.4834 2.00000 178 -3.4523 2.00000 179 -3.4260 2.00000 180 -3.3643 2.00000 181 -3.2755 2.00000 182 -3.2698 2.00000 183 -3.2439 2.00000 184 -3.2316 2.00000 185 -3.2172 2.00000 186 -3.1922 2.00000 187 -3.1870 2.00000 188 -3.1490 2.00000 189 -3.1318 2.00000 190 -3.1016 2.00000 191 -3.0761 2.00000 192 -2.9983 2.00000 193 -2.9849 2.00000 194 -2.9795 2.00000 195 -2.9101 2.00000 196 -2.8653 2.00000 197 -2.8331 2.00000 198 -2.8263 2.00000 199 -2.8221 2.00000 200 -2.7577 2.00000 201 -2.7443 2.00000 202 -2.6950 2.00000 203 -2.5813 2.00000 204 -2.5667 2.00000 205 -2.5559 2.00000 206 -2.5245 2.00000 207 -2.5200 2.00000 208 -2.5007 2.00000 209 -2.4017 2.00000 210 -2.3803 2.00000 211 -2.3266 2.00000 212 -2.2982 2.00000 213 -2.2706 2.00000 214 -2.2450 2.00000 215 -2.2304 2.00000 216 -2.2261 2.00000 217 -2.1554 2.00000 218 -2.1294 2.00000 219 -2.0830 2.00000 220 -2.0165 2.00000 221 -1.9636 2.00000 222 -1.9556 2.00000 223 -1.9098 2.00000 224 -1.7743 2.00000 225 -1.7739 2.00000 226 -1.7517 2.00000 227 -1.7411 2.00000 228 -1.7034 2.00000 229 -1.5937 2.00000 230 -1.5820 2.00000 231 -1.5545 2.00000 232 -1.5425 2.00000 233 -1.5084 2.00000 234 -1.4960 2.00000 235 -1.4087 2.00000 236 -1.3876 2.00000 237 -1.3387 2.00000 238 -1.2830 2.00000 239 -1.2681 2.00000 240 -1.2368 2.00000 241 -1.2175 2.00000 242 -1.1996 2.00000 243 -1.1971 2.00000 244 -1.1950 2.00000 245 -1.1476 2.00000 246 -1.1012 2.00000 247 -1.0954 2.00000 248 -1.0697 2.00000 249 -1.0631 2.00000 250 -1.0529 2.00000 251 -1.0437 2.00000 252 -0.9789 2.00000 253 -0.9764 2.00000 254 -0.9586 2.00000 255 -0.9491 2.00000 256 -0.9234 2.00000 257 -0.9148 2.00000 258 -0.8875 2.00000 259 -0.8797 2.00000 260 -0.8691 2.00000 261 -0.8561 2.00000 262 -0.8552 2.00000 263 -0.8432 2.00000 264 -0.8261 2.00000 265 -0.8145 2.00000 266 -0.8128 2.00000 267 -0.7475 2.00000 268 -0.7320 2.00000 269 -0.7116 2.00000 270 -0.7076 2.00000 271 -0.6657 2.00000 272 -0.6519 2.00000 273 -0.6478 2.00000 274 -0.6477 2.00000 275 -0.5734 2.00000 276 -0.5570 2.00000 277 -0.5392 2.00000 278 -0.5361 2.00000 279 -0.3669 2.00000 280 -0.3512 2.00000 281 4.6541 0.00000 282 5.7840 0.00000 283 6.0020 0.00000 284 6.2875 0.00000 285 6.4006 0.00000 286 6.5963 0.00000 287 6.6307 0.00000 288 6.7251 0.00000 289 6.8809 0.00000 290 6.9299 0.00000 291 7.0812 0.00000 292 7.1456 0.00000 293 7.1460 0.00000 294 7.2187 0.00000 295 7.3170 0.00000 296 7.3223 0.00000 297 7.3785 0.00000 298 7.4109 0.00000 299 7.6195 0.00000 300 7.6648 0.00000 301 7.6696 0.00000 302 7.7005 0.00000 303 7.7722 0.00000 304 7.7833 0.00000 305 7.7859 0.00000 306 7.8114 0.00000 307 7.8311 0.00000 308 7.9075 0.00000 309 7.9373 0.00000 310 7.9917 0.00000 311 8.0106 0.00000 312 8.0280 0.00000 313 8.0333 0.00000 314 8.0860 0.00000 315 8.1360 0.00000 316 8.1527 0.00000 317 8.1555 0.00000 318 8.1743 0.00000 319 8.2194 0.00000 320 8.2687 0.00000 321 8.2738 0.00000 322 8.2810 0.00000 323 8.3370 0.00000 324 8.4276 0.00000 325 8.4283 0.00000 326 8.4331 0.00000 327 8.4784 0.00000 328 8.4932 0.00000 329 8.5268 0.00000 330 8.6106 0.00000 331 8.6671 0.00000 332 8.6786 0.00000 333 8.6830 0.00000 334 8.6950 0.00000 335 8.7464 0.00000 336 8.7663 0.00000 337 8.7985 0.00000 338 8.8034 0.00000 339 8.9245 0.00000 340 8.9310 0.00000 341 8.9402 0.00000 342 8.9617 0.00000 343 8.9912 0.00000 344 9.0055 0.00000 345 9.0390 0.00000 346 9.0477 0.00000 347 9.1214 0.00000 348 9.1582 0.00000 349 9.1789 0.00000 350 9.2042 0.00000 351 9.2391 0.00000 352 9.2635 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9988 2.00000 2 -27.9988 2.00000 3 -27.6421 2.00000 4 -27.6420 2.00000 5 -27.5472 2.00000 6 -27.5472 2.00000 7 -27.5409 2.00000 8 -27.5409 2.00000 9 -23.4850 2.00000 10 -23.4771 2.00000 11 -23.4174 2.00000 12 -23.4125 2.00000 13 -23.1102 2.00000 14 -23.1036 2.00000 15 -23.0497 2.00000 16 -23.0460 2.00000 17 -20.0202 2.00000 18 -19.9911 2.00000 19 -19.9481 2.00000 20 -19.9142 2.00000 21 -19.7856 2.00000 22 -19.7655 2.00000 23 -19.7340 2.00000 24 -19.7322 2.00000 25 -19.6862 2.00000 26 -19.6582 2.00000 27 -19.6291 2.00000 28 -19.6287 2.00000 29 -19.5576 2.00000 30 -19.5526 2.00000 31 -19.5469 2.00000 32 -19.5345 2.00000 33 -19.5284 2.00000 34 -19.5001 2.00000 35 -19.4890 2.00000 36 -19.4877 2.00000 37 -19.3134 2.00000 38 -19.2884 2.00000 39 -19.2429 2.00000 40 -19.2332 2.00000 41 -19.2273 2.00000 42 -19.2197 2.00000 43 -19.1935 2.00000 44 -19.1885 2.00000 45 -19.1829 2.00000 46 -19.1770 2.00000 47 -19.1196 2.00000 48 -19.1191 2.00000 49 -19.0866 2.00000 50 -19.0659 2.00000 51 -18.9545 2.00000 52 -18.9175 2.00000 53 -18.9152 2.00000 54 -18.9078 2.00000 55 -18.8705 2.00000 56 -18.8533 2.00000 57 -18.8522 2.00000 58 -18.8502 2.00000 59 -18.8151 2.00000 60 -18.7957 2.00000 61 -18.7596 2.00000 62 -18.7363 2.00000 63 -13.4361 2.00000 64 -13.4361 2.00000 65 -12.8742 2.00000 66 -12.8735 2.00000 67 -12.8128 2.00000 68 -12.8122 2.00000 69 -12.7330 2.00000 70 -12.7324 2.00000 71 -11.5116 2.00000 72 -11.5112 2.00000 73 -11.5035 2.00000 74 -11.5027 2.00000 75 -11.4725 2.00000 76 -11.4723 2.00000 77 -11.1793 2.00000 78 -11.1791 2.00000 79 -11.1562 2.00000 80 -11.1560 2.00000 81 -11.1444 2.00000 82 -11.1443 2.00000 83 -11.1254 2.00000 84 -11.1251 2.00000 85 -11.0947 2.00000 86 -11.0946 2.00000 87 -11.0658 2.00000 88 -11.0657 2.00000 89 -11.0428 2.00000 90 -11.0423 2.00000 91 -11.0382 2.00000 92 -11.0380 2.00000 93 -11.0272 2.00000 94 -11.0272 2.00000 95 -9.4796 2.00000 96 -9.3325 2.00000 97 -9.2674 2.00000 98 -9.1341 2.00000 99 -9.0048 2.00000 100 -8.8688 2.00000 101 -8.7836 2.00000 102 -8.6669 2.00000 103 -8.0741 2.00000 104 -7.9608 2.00000 105 -7.8530 2.00000 106 -7.6997 2.00000 107 -7.6910 2.00000 108 -7.6776 2.00000 109 -7.6427 2.00000 110 -7.6357 2.00000 111 -7.5579 2.00000 112 -7.5478 2.00000 113 -7.4785 2.00000 114 -7.4397 2.00000 115 -7.4281 2.00000 116 -7.4228 2.00000 117 -7.3779 2.00000 118 -7.3705 2.00000 119 -7.3199 2.00000 120 -7.3104 2.00000 121 -7.2394 2.00000 122 -7.1820 2.00000 123 -7.1558 2.00000 124 -7.0877 2.00000 125 -7.0172 2.00000 126 -6.9933 2.00000 127 -6.9706 2.00000 128 -6.9301 2.00000 129 -6.7452 2.00000 130 -6.7143 2.00000 131 -6.6803 2.00000 132 -6.6486 2.00000 133 -6.6138 2.00000 134 -6.5716 2.00000 135 -6.5638 2.00000 136 -6.5264 2.00000 137 -6.4245 2.00000 138 -6.3464 2.00000 139 -6.3436 2.00000 140 -6.2360 2.00000 141 -6.2279 2.00000 142 -6.1954 2.00000 143 -6.0908 2.00000 144 -6.0884 2.00000 145 -5.9449 2.00000 146 -5.9266 2.00000 147 -5.7396 2.00000 148 -5.7157 2.00000 149 -5.3462 2.00000 150 -5.3254 2.00000 151 -5.2071 2.00000 152 -5.1587 2.00000 153 -4.9160 2.00000 154 -4.9010 2.00000 155 -4.8468 2.00000 156 -4.7993 2.00000 157 -4.7676 2.00000 158 -4.7347 2.00000 159 -4.6142 2.00000 160 -4.5952 2.00000 161 -4.5817 2.00000 162 -4.5630 2.00000 163 -4.4441 2.00000 164 -4.4342 2.00000 165 -4.3312 2.00000 166 -4.3281 2.00000 167 -4.1515 2.00000 168 -4.1241 2.00000 169 -3.8433 2.00000 170 -3.7673 2.00000 171 -3.7192 2.00000 172 -3.7098 2.00000 173 -3.6476 2.00000 174 -3.6211 2.00000 175 -3.5618 2.00000 176 -3.5232 2.00000 177 -3.4663 2.00000 178 -3.4585 2.00000 179 -3.4175 2.00000 180 -3.3837 2.00000 181 -3.2738 2.00000 182 -3.2492 2.00000 183 -3.2355 2.00000 184 -3.2249 2.00000 185 -3.1983 2.00000 186 -3.1822 2.00000 187 -3.1728 2.00000 188 -3.1717 2.00000 189 -3.1373 2.00000 190 -3.1006 2.00000 191 -3.0780 2.00000 192 -2.9954 2.00000 193 -2.9873 2.00000 194 -2.9597 2.00000 195 -2.9281 2.00000 196 -2.8879 2.00000 197 -2.8733 2.00000 198 -2.8238 2.00000 199 -2.7953 2.00000 200 -2.7377 2.00000 201 -2.7182 2.00000 202 -2.7053 2.00000 203 -2.5719 2.00000 204 -2.5602 2.00000 205 -2.5461 2.00000 206 -2.5317 2.00000 207 -2.5224 2.00000 208 -2.5066 2.00000 209 -2.4130 2.00000 210 -2.3759 2.00000 211 -2.3128 2.00000 212 -2.3104 2.00000 213 -2.2645 2.00000 214 -2.2528 2.00000 215 -2.2166 2.00000 216 -2.2109 2.00000 217 -2.1625 2.00000 218 -2.1346 2.00000 219 -2.1209 2.00000 220 -2.0019 2.00000 221 -1.9730 2.00000 222 -1.9499 2.00000 223 -1.8989 2.00000 224 -1.7844 2.00000 225 -1.7808 2.00000 226 -1.7493 2.00000 227 -1.7301 2.00000 228 -1.7199 2.00000 229 -1.5895 2.00000 230 -1.5869 2.00000 231 -1.5403 2.00000 232 -1.5362 2.00000 233 -1.5182 2.00000 234 -1.4654 2.00000 235 -1.4104 2.00000 236 -1.4006 2.00000 237 -1.3383 2.00000 238 -1.2856 2.00000 239 -1.2791 2.00000 240 -1.2281 2.00000 241 -1.2257 2.00000 242 -1.2019 2.00000 243 -1.1913 2.00000 244 -1.1757 2.00000 245 -1.1421 2.00000 246 -1.1200 2.00000 247 -1.1008 2.00000 248 -1.0923 2.00000 249 -1.0591 2.00000 250 -1.0316 2.00000 251 -1.0236 2.00000 252 -1.0136 2.00000 253 -0.9861 2.00000 254 -0.9665 2.00000 255 -0.9372 2.00000 256 -0.9258 2.00000 257 -0.9247 2.00000 258 -0.8972 2.00000 259 -0.8946 2.00000 260 -0.8679 2.00000 261 -0.8650 2.00000 262 -0.8246 2.00000 263 -0.8236 2.00000 264 -0.8051 2.00000 265 -0.7954 2.00000 266 -0.7821 2.00000 267 -0.7719 2.00000 268 -0.7381 2.00000 269 -0.7233 2.00000 270 -0.7214 2.00000 271 -0.6835 2.00000 272 -0.6568 2.00000 273 -0.6548 2.00000 274 -0.6392 2.00000 275 -0.5778 2.00000 276 -0.5657 2.00000 277 -0.5605 2.00000 278 -0.4809 2.00000 279 -0.3757 2.00000 280 -0.3636 2.00000 281 5.0015 0.00000 282 5.1811 0.00000 283 6.1051 0.00000 284 6.1857 0.00000 285 6.4200 0.00000 286 6.6030 0.00000 287 6.6459 0.00000 288 6.7899 0.00000 289 6.9331 0.00000 290 7.0441 0.00000 291 7.1103 0.00000 292 7.2036 0.00000 293 7.2798 0.00000 294 7.2946 0.00000 295 7.3174 0.00000 296 7.3676 0.00000 297 7.3900 0.00000 298 7.4953 0.00000 299 7.5612 0.00000 300 7.5696 0.00000 301 7.6318 0.00000 302 7.6384 0.00000 303 7.7155 0.00000 304 7.7708 0.00000 305 7.7721 0.00000 306 7.8049 0.00000 307 7.8850 0.00000 308 7.9128 0.00000 309 7.9155 0.00000 310 7.9590 0.00000 311 7.9696 0.00000 312 8.0044 0.00000 313 8.0349 0.00000 314 8.0494 0.00000 315 8.0900 0.00000 316 8.0974 0.00000 317 8.1459 0.00000 318 8.1963 0.00000 319 8.2202 0.00000 320 8.2499 0.00000 321 8.3091 0.00000 322 8.3130 0.00000 323 8.3538 0.00000 324 8.4018 0.00000 325 8.4426 0.00000 326 8.4584 0.00000 327 8.4858 0.00000 328 8.4872 0.00000 329 8.5271 0.00000 330 8.5427 0.00000 331 8.5812 0.00000 332 8.6441 0.00000 333 8.6542 0.00000 334 8.7183 0.00000 335 8.7291 0.00000 336 8.8019 0.00000 337 8.8046 0.00000 338 8.8470 0.00000 339 8.8681 0.00000 340 8.9440 0.00000 341 8.9549 0.00000 342 8.9819 0.00000 343 8.9823 0.00000 344 9.0171 0.00000 345 9.0260 0.00000 346 9.0389 0.00000 347 9.1370 0.00000 348 9.1805 0.00000 349 9.1944 0.00000 350 9.2081 0.00000 351 9.2326 0.00000 352 9.2548 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -27.9988 2.00000 2 -27.9988 2.00000 3 -27.6421 2.00000 4 -27.6420 2.00000 5 -27.5472 2.00000 6 -27.5472 2.00000 7 -27.5409 2.00000 8 -27.5408 2.00000 9 -23.4842 2.00000 10 -23.4778 2.00000 11 -23.4183 2.00000 12 -23.4117 2.00000 13 -23.1107 2.00000 14 -23.1031 2.00000 15 -23.0492 2.00000 16 -23.0466 2.00000 17 -20.0208 2.00000 18 -19.9904 2.00000 19 -19.9482 2.00000 20 -19.9139 2.00000 21 -19.7837 2.00000 22 -19.7657 2.00000 23 -19.7355 2.00000 24 -19.7328 2.00000 25 -19.6866 2.00000 26 -19.6567 2.00000 27 -19.6311 2.00000 28 -19.6293 2.00000 29 -19.5550 2.00000 30 -19.5539 2.00000 31 -19.5517 2.00000 32 -19.5334 2.00000 33 -19.5240 2.00000 34 -19.5026 2.00000 35 -19.4893 2.00000 36 -19.4863 2.00000 37 -19.3094 2.00000 38 -19.2907 2.00000 39 -19.2485 2.00000 40 -19.2305 2.00000 41 -19.2274 2.00000 42 -19.2212 2.00000 43 -19.1960 2.00000 44 -19.1859 2.00000 45 -19.1809 2.00000 46 -19.1781 2.00000 47 -19.1242 2.00000 48 -19.1106 2.00000 49 -19.0823 2.00000 50 -19.0727 2.00000 51 -18.9547 2.00000 52 -18.9167 2.00000 53 -18.9156 2.00000 54 -18.9087 2.00000 55 -18.8711 2.00000 56 -18.8522 2.00000 57 -18.8516 2.00000 58 -18.8509 2.00000 59 -18.8151 2.00000 60 -18.7957 2.00000 61 -18.7599 2.00000 62 -18.7363 2.00000 63 -13.4369 2.00000 64 -13.4354 2.00000 65 -12.8763 2.00000 66 -12.8714 2.00000 67 -12.8134 2.00000 68 -12.8113 2.00000 69 -12.7344 2.00000 70 -12.7311 2.00000 71 -11.5119 2.00000 72 -11.5109 2.00000 73 -11.5034 2.00000 74 -11.5028 2.00000 75 -11.4725 2.00000 76 -11.4723 2.00000 77 -11.1812 2.00000 78 -11.1767 2.00000 79 -11.1558 2.00000 80 -11.1517 2.00000 81 -11.1506 2.00000 82 -11.1451 2.00000 83 -11.1268 2.00000 84 -11.1216 2.00000 85 -11.0965 2.00000 86 -11.0942 2.00000 87 -11.0681 2.00000 88 -11.0634 2.00000 89 -11.0450 2.00000 90 -11.0394 2.00000 91 -11.0389 2.00000 92 -11.0375 2.00000 93 -11.0283 2.00000 94 -11.0264 2.00000 95 -9.4879 2.00000 96 -9.3057 2.00000 97 -9.2716 2.00000 98 -9.1199 2.00000 99 -9.0311 2.00000 100 -8.8557 2.00000 101 -8.8465 2.00000 102 -8.6124 2.00000 103 -8.0793 2.00000 104 -7.9492 2.00000 105 -7.8583 2.00000 106 -7.7304 2.00000 107 -7.6860 2.00000 108 -7.6760 2.00000 109 -7.6435 2.00000 110 -7.6187 2.00000 111 -7.6104 2.00000 112 -7.4865 2.00000 113 -7.4568 2.00000 114 -7.4518 2.00000 115 -7.4305 2.00000 116 -7.4205 2.00000 117 -7.3922 2.00000 118 -7.3497 2.00000 119 -7.3164 2.00000 120 -7.2980 2.00000 121 -7.2376 2.00000 122 -7.2124 2.00000 123 -7.1950 2.00000 124 -7.0888 2.00000 125 -7.0212 2.00000 126 -6.9714 2.00000 127 -6.9539 2.00000 128 -6.8895 2.00000 129 -6.8224 2.00000 130 -6.7474 2.00000 131 -6.6405 2.00000 132 -6.6317 2.00000 133 -6.6151 2.00000 134 -6.5659 2.00000 135 -6.5414 2.00000 136 -6.5392 2.00000 137 -6.4201 2.00000 138 -6.3704 2.00000 139 -6.3414 2.00000 140 -6.2326 2.00000 141 -6.2256 2.00000 142 -6.1888 2.00000 143 -6.1000 2.00000 144 -6.0825 2.00000 145 -5.9551 2.00000 146 -5.9145 2.00000 147 -5.7306 2.00000 148 -5.7250 2.00000 149 -5.3747 2.00000 150 -5.2773 2.00000 151 -5.2304 2.00000 152 -5.1553 2.00000 153 -4.9446 2.00000 154 -4.8969 2.00000 155 -4.8094 2.00000 156 -4.7951 2.00000 157 -4.7849 2.00000 158 -4.6881 2.00000 159 -4.6647 2.00000 160 -4.5806 2.00000 161 -4.5696 2.00000 162 -4.5615 2.00000 163 -4.5132 2.00000 164 -4.3750 2.00000 165 -4.3457 2.00000 166 -4.3344 2.00000 167 -4.1565 2.00000 168 -4.1190 2.00000 169 -3.8583 2.00000 170 -3.7433 2.00000 171 -3.7396 2.00000 172 -3.7027 2.00000 173 -3.6503 2.00000 174 -3.6403 2.00000 175 -3.5258 2.00000 176 -3.5111 2.00000 177 -3.4962 2.00000 178 -3.4317 2.00000 179 -3.4117 2.00000 180 -3.4048 2.00000 181 -3.2949 2.00000 182 -3.2707 2.00000 183 -3.2366 2.00000 184 -3.2207 2.00000 185 -3.1992 2.00000 186 -3.1758 2.00000 187 -3.1728 2.00000 188 -3.1595 2.00000 189 -3.1075 2.00000 190 -3.0994 2.00000 191 -3.0862 2.00000 192 -3.0206 2.00000 193 -3.0041 2.00000 194 -2.9453 2.00000 195 -2.9125 2.00000 196 -2.8822 2.00000 197 -2.8564 2.00000 198 -2.8115 2.00000 199 -2.7912 2.00000 200 -2.7382 2.00000 201 -2.7297 2.00000 202 -2.6865 2.00000 203 -2.5823 2.00000 204 -2.5691 2.00000 205 -2.5529 2.00000 206 -2.5395 2.00000 207 -2.5204 2.00000 208 -2.4892 2.00000 209 -2.4249 2.00000 210 -2.3739 2.00000 211 -2.3307 2.00000 212 -2.2758 2.00000 213 -2.2727 2.00000 214 -2.2657 2.00000 215 -2.2062 2.00000 216 -2.2018 2.00000 217 -2.1992 2.00000 218 -2.1124 2.00000 219 -2.0745 2.00000 220 -2.0295 2.00000 221 -1.9595 2.00000 222 -1.9589 2.00000 223 -1.9124 2.00000 224 -1.7958 2.00000 225 -1.7723 2.00000 226 -1.7685 2.00000 227 -1.7488 2.00000 228 -1.7056 2.00000 229 -1.5954 2.00000 230 -1.5715 2.00000 231 -1.5450 2.00000 232 -1.5244 2.00000 233 -1.5236 2.00000 234 -1.4590 2.00000 235 -1.4085 2.00000 236 -1.3954 2.00000 237 -1.3511 2.00000 238 -1.2815 2.00000 239 -1.2709 2.00000 240 -1.2608 2.00000 241 -1.2370 2.00000 242 -1.2038 2.00000 243 -1.1831 2.00000 244 -1.1812 2.00000 245 -1.1417 2.00000 246 -1.1240 2.00000 247 -1.0823 2.00000 248 -1.0757 2.00000 249 -1.0682 2.00000 250 -1.0446 2.00000 251 -1.0225 2.00000 252 -1.0047 2.00000 253 -0.9667 2.00000 254 -0.9608 2.00000 255 -0.9494 2.00000 256 -0.9134 2.00000 257 -0.9124 2.00000 258 -0.8983 2.00000 259 -0.8952 2.00000 260 -0.8890 2.00000 261 -0.8760 2.00000 262 -0.8395 2.00000 263 -0.8366 2.00000 264 -0.8092 2.00000 265 -0.7934 2.00000 266 -0.7749 2.00000 267 -0.7743 2.00000 268 -0.7192 2.00000 269 -0.7113 2.00000 270 -0.6997 2.00000 271 -0.6881 2.00000 272 -0.6777 2.00000 273 -0.6546 2.00000 274 -0.6398 2.00000 275 -0.5880 2.00000 276 -0.5649 2.00000 277 -0.5604 2.00000 278 -0.4896 2.00000 279 -0.3720 2.00000 280 -0.3545 2.00000 281 5.1820 0.00000 282 5.3988 0.00000 283 5.4493 0.00000 284 5.9817 0.00000 285 6.5430 0.00000 286 6.6624 0.00000 287 6.8755 0.00000 288 6.9491 0.00000 289 6.9528 0.00000 290 7.1099 0.00000 291 7.1225 0.00000 292 7.1431 0.00000 293 7.2718 0.00000 294 7.3493 0.00000 295 7.3741 0.00000 296 7.3822 0.00000 297 7.4083 0.00000 298 7.4543 0.00000 299 7.4586 0.00000 300 7.5449 0.00000 301 7.5718 0.00000 302 7.7404 0.00000 303 7.7460 0.00000 304 7.7618 0.00000 305 7.7881 0.00000 306 7.8372 0.00000 307 7.8444 0.00000 308 7.9132 0.00000 309 7.9222 0.00000 310 7.9411 0.00000 311 7.9711 0.00000 312 7.9818 0.00000 313 8.0401 0.00000 314 8.0545 0.00000 315 8.0738 0.00000 316 8.0950 0.00000 317 8.1425 0.00000 318 8.1439 0.00000 319 8.1833 0.00000 320 8.2430 0.00000 321 8.2516 0.00000 322 8.2588 0.00000 323 8.4070 0.00000 324 8.4128 0.00000 325 8.4403 0.00000 326 8.4515 0.00000 327 8.4902 0.00000 328 8.4999 0.00000 329 8.5759 0.00000 330 8.5823 0.00000 331 8.6271 0.00000 332 8.6918 0.00000 333 8.6959 0.00000 334 8.7482 0.00000 335 8.7490 0.00000 336 8.7817 0.00000 337 8.7924 0.00000 338 8.8051 0.00000 339 8.8227 0.00000 340 8.8440 0.00000 341 8.8987 0.00000 342 8.9074 0.00000 343 8.9270 0.00000 344 9.0305 0.00000 345 9.0576 0.00000 346 9.0577 0.00000 347 9.0590 0.00000 348 9.0985 0.00000 349 9.1330 0.00000 350 9.2095 0.00000 351 9.2392 0.00000 352 9.2408 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -27.9988 2.00000 2 -27.9988 2.00000 3 -27.6421 2.00000 4 -27.6420 2.00000 5 -27.5472 2.00000 6 -27.5472 2.00000 7 -27.5409 2.00000 8 -27.5408 2.00000 9 -23.4855 2.00000 10 -23.4760 2.00000 11 -23.4164 2.00000 12 -23.4132 2.00000 13 -23.1099 2.00000 14 -23.1044 2.00000 15 -23.0503 2.00000 16 -23.0455 2.00000 17 -20.0279 2.00000 18 -19.9996 2.00000 19 -19.9416 2.00000 20 -19.9045 2.00000 21 -19.7818 2.00000 22 -19.7733 2.00000 23 -19.7307 2.00000 24 -19.7284 2.00000 25 -19.6801 2.00000 26 -19.6643 2.00000 27 -19.6290 2.00000 28 -19.6256 2.00000 29 -19.5607 2.00000 30 -19.5506 2.00000 31 -19.5500 2.00000 32 -19.5490 2.00000 33 -19.5284 2.00000 34 -19.4935 2.00000 35 -19.4864 2.00000 36 -19.4791 2.00000 37 -19.3124 2.00000 38 -19.2847 2.00000 39 -19.2386 2.00000 40 -19.2377 2.00000 41 -19.2250 2.00000 42 -19.2179 2.00000 43 -19.1932 2.00000 44 -19.1918 2.00000 45 -19.1844 2.00000 46 -19.1660 2.00000 47 -19.1201 2.00000 48 -19.1150 2.00000 49 -19.1013 2.00000 50 -19.0653 2.00000 51 -18.9539 2.00000 52 -18.9199 2.00000 53 -18.9157 2.00000 54 -18.9101 2.00000 55 -18.8701 2.00000 56 -18.8538 2.00000 57 -18.8537 2.00000 58 -18.8533 2.00000 59 -18.8144 2.00000 60 -18.7949 2.00000 61 -18.7594 2.00000 62 -18.7362 2.00000 63 -13.4393 2.00000 64 -13.4388 2.00000 65 -12.8786 2.00000 66 -12.8733 2.00000 67 -12.8041 2.00000 68 -12.8031 2.00000 69 -12.7347 2.00000 70 -12.7304 2.00000 71 -11.5123 2.00000 72 -11.5117 2.00000 73 -11.5043 2.00000 74 -11.5024 2.00000 75 -11.4756 2.00000 76 -11.4751 2.00000 77 -11.1819 2.00000 78 -11.1770 2.00000 79 -11.1567 2.00000 80 -11.1511 2.00000 81 -11.1496 2.00000 82 -11.1456 2.00000 83 -11.1276 2.00000 84 -11.1229 2.00000 85 -11.0968 2.00000 86 -11.0931 2.00000 87 -11.0681 2.00000 88 -11.0636 2.00000 89 -11.0435 2.00000 90 -11.0403 2.00000 91 -11.0396 2.00000 92 -11.0380 2.00000 93 -11.0286 2.00000 94 -11.0260 2.00000 95 -9.4505 2.00000 96 -9.2585 2.00000 97 -9.2387 2.00000 98 -9.0881 2.00000 99 -9.0553 2.00000 100 -8.8846 2.00000 101 -8.8808 2.00000 102 -8.7224 2.00000 103 -8.0507 2.00000 104 -7.9801 2.00000 105 -7.9104 2.00000 106 -7.7095 2.00000 107 -7.7032 2.00000 108 -7.6760 2.00000 109 -7.6486 2.00000 110 -7.6145 2.00000 111 -7.5922 2.00000 112 -7.5068 2.00000 113 -7.4897 2.00000 114 -7.4532 2.00000 115 -7.4366 2.00000 116 -7.4179 2.00000 117 -7.3905 2.00000 118 -7.3338 2.00000 119 -7.3083 2.00000 120 -7.2847 2.00000 121 -7.2833 2.00000 122 -7.1916 2.00000 123 -7.1392 2.00000 124 -7.0847 2.00000 125 -7.0372 2.00000 126 -6.9326 2.00000 127 -6.9135 2.00000 128 -6.9006 2.00000 129 -6.7466 2.00000 130 -6.7294 2.00000 131 -6.6773 2.00000 132 -6.6516 2.00000 133 -6.5930 2.00000 134 -6.5901 2.00000 135 -6.5586 2.00000 136 -6.5136 2.00000 137 -6.4044 2.00000 138 -6.3422 2.00000 139 -6.2812 2.00000 140 -6.2772 2.00000 141 -6.2665 2.00000 142 -6.1615 2.00000 143 -6.1329 2.00000 144 -6.1285 2.00000 145 -5.9451 2.00000 146 -5.9263 2.00000 147 -5.7452 2.00000 148 -5.7030 2.00000 149 -5.3641 2.00000 150 -5.2898 2.00000 151 -5.1641 2.00000 152 -5.1400 2.00000 153 -4.9821 2.00000 154 -4.8827 2.00000 155 -4.8397 2.00000 156 -4.8168 2.00000 157 -4.7961 2.00000 158 -4.6733 2.00000 159 -4.6607 2.00000 160 -4.6161 2.00000 161 -4.5888 2.00000 162 -4.5698 2.00000 163 -4.4718 2.00000 164 -4.3697 2.00000 165 -4.3134 2.00000 166 -4.2751 2.00000 167 -4.2327 2.00000 168 -4.2049 2.00000 169 -3.8193 2.00000 170 -3.8138 2.00000 171 -3.7770 2.00000 172 -3.6706 2.00000 173 -3.6108 2.00000 174 -3.5814 2.00000 175 -3.5143 2.00000 176 -3.4715 2.00000 177 -3.4028 2.00000 178 -3.3672 2.00000 179 -3.3595 2.00000 180 -3.3075 2.00000 181 -3.2952 2.00000 182 -3.2718 2.00000 183 -3.2125 2.00000 184 -3.2016 2.00000 185 -3.1975 2.00000 186 -3.1941 2.00000 187 -3.1519 2.00000 188 -3.1505 2.00000 189 -3.1306 2.00000 190 -3.1199 2.00000 191 -3.0746 2.00000 192 -3.0487 2.00000 193 -3.0470 2.00000 194 -2.9771 2.00000 195 -2.9431 2.00000 196 -2.9214 2.00000 197 -2.8918 2.00000 198 -2.8709 2.00000 199 -2.8112 2.00000 200 -2.7715 2.00000 201 -2.7471 2.00000 202 -2.6690 2.00000 203 -2.6253 2.00000 204 -2.6080 2.00000 205 -2.6066 2.00000 206 -2.5979 2.00000 207 -2.5315 2.00000 208 -2.5184 2.00000 209 -2.3975 2.00000 210 -2.3847 2.00000 211 -2.3293 2.00000 212 -2.3193 2.00000 213 -2.2432 2.00000 214 -2.2406 2.00000 215 -2.2038 2.00000 216 -2.1891 2.00000 217 -2.1489 2.00000 218 -2.0371 2.00000 219 -2.0133 2.00000 220 -2.0073 2.00000 221 -1.9616 2.00000 222 -1.9505 2.00000 223 -1.8686 2.00000 224 -1.7854 2.00000 225 -1.7586 2.00000 226 -1.7548 2.00000 227 -1.7488 2.00000 228 -1.7428 2.00000 229 -1.5647 2.00000 230 -1.5609 2.00000 231 -1.5418 2.00000 232 -1.5408 2.00000 233 -1.5170 2.00000 234 -1.4838 2.00000 235 -1.4319 2.00000 236 -1.4086 2.00000 237 -1.3399 2.00000 238 -1.3104 2.00000 239 -1.2776 2.00000 240 -1.2369 2.00000 241 -1.2081 2.00000 242 -1.1974 2.00000 243 -1.1860 2.00000 244 -1.1822 2.00000 245 -1.1507 2.00000 246 -1.1196 2.00000 247 -1.0882 2.00000 248 -1.0722 2.00000 249 -1.0530 2.00000 250 -1.0375 2.00000 251 -1.0055 2.00000 252 -1.0017 2.00000 253 -0.9754 2.00000 254 -0.9480 2.00000 255 -0.9409 2.00000 256 -0.9339 2.00000 257 -0.9148 2.00000 258 -0.9130 2.00000 259 -0.9000 2.00000 260 -0.8966 2.00000 261 -0.8673 2.00000 262 -0.8639 2.00000 263 -0.8484 2.00000 264 -0.8311 2.00000 265 -0.8139 2.00000 266 -0.7932 2.00000 267 -0.7534 2.00000 268 -0.7515 2.00000 269 -0.7373 2.00000 270 -0.7265 2.00000 271 -0.7250 2.00000 272 -0.6622 2.00000 273 -0.6516 2.00000 274 -0.6463 2.00000 275 -0.5754 2.00000 276 -0.5633 2.00000 277 -0.5551 2.00000 278 -0.5300 2.00000 279 -0.3703 2.00000 280 -0.3435 2.00000 281 5.2194 0.00000 282 5.4670 0.00000 283 6.2228 0.00000 284 6.2289 0.00000 285 6.3537 0.00000 286 6.4379 0.00000 287 6.5669 0.00000 288 6.7783 0.00000 289 6.8009 0.00000 290 6.8811 0.00000 291 7.0279 0.00000 292 7.0672 0.00000 293 7.1253 0.00000 294 7.1413 0.00000 295 7.2717 0.00000 296 7.3244 0.00000 297 7.3319 0.00000 298 7.3567 0.00000 299 7.3785 0.00000 300 7.6122 0.00000 301 7.6207 0.00000 302 7.6344 0.00000 303 7.7356 0.00000 304 7.7666 0.00000 305 7.7808 0.00000 306 7.8341 0.00000 307 7.8780 0.00000 308 7.9329 0.00000 309 7.9618 0.00000 310 8.0431 0.00000 311 8.0506 0.00000 312 8.0580 0.00000 313 8.0811 0.00000 314 8.0862 0.00000 315 8.1196 0.00000 316 8.1733 0.00000 317 8.2257 0.00000 318 8.2434 0.00000 319 8.2473 0.00000 320 8.2912 0.00000 321 8.3375 0.00000 322 8.3877 0.00000 323 8.3976 0.00000 324 8.4102 0.00000 325 8.4953 0.00000 326 8.5271 0.00000 327 8.5434 0.00000 328 8.5481 0.00000 329 8.5516 0.00000 330 8.5888 0.00000 331 8.5941 0.00000 332 8.7465 0.00000 333 8.7633 0.00000 334 8.7669 0.00000 335 8.7940 0.00000 336 8.7942 0.00000 337 8.8331 0.00000 338 8.8812 0.00000 339 8.8815 0.00000 340 8.9066 0.00000 341 8.9155 0.00000 342 8.9303 0.00000 343 8.9886 0.00000 344 8.9958 0.00000 345 9.0819 0.00000 346 9.0937 0.00000 347 9.1006 0.00000 348 9.1217 0.00000 349 9.1345 0.00000 350 9.1362 0.00000 351 9.2374 0.00000 352 9.2780 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -27.9988 2.00000 2 -27.9988 2.00000 3 -27.6421 2.00000 4 -27.6420 2.00000 5 -27.5472 2.00000 6 -27.5472 2.00000 7 -27.5409 2.00000 8 -27.5409 2.00000 9 -23.4847 2.00000 10 -23.4768 2.00000 11 -23.4173 2.00000 12 -23.4124 2.00000 13 -23.1105 2.00000 14 -23.1039 2.00000 15 -23.0498 2.00000 16 -23.0461 2.00000 17 -20.0277 2.00000 18 -19.9999 2.00000 19 -19.9416 2.00000 20 -19.9051 2.00000 21 -19.7799 2.00000 22 -19.7724 2.00000 23 -19.7316 2.00000 24 -19.7308 2.00000 25 -19.6787 2.00000 26 -19.6649 2.00000 27 -19.6288 2.00000 28 -19.6274 2.00000 29 -19.5616 2.00000 30 -19.5543 2.00000 31 -19.5499 2.00000 32 -19.5451 2.00000 33 -19.5274 2.00000 34 -19.4929 2.00000 35 -19.4901 2.00000 36 -19.4766 2.00000 37 -19.3090 2.00000 38 -19.2879 2.00000 39 -19.2428 2.00000 40 -19.2328 2.00000 41 -19.2263 2.00000 42 -19.2195 2.00000 43 -19.1951 2.00000 44 -19.1901 2.00000 45 -19.1833 2.00000 46 -19.1679 2.00000 47 -19.1197 2.00000 48 -19.1146 2.00000 49 -19.0939 2.00000 50 -19.0707 2.00000 51 -18.9553 2.00000 52 -18.9200 2.00000 53 -18.9149 2.00000 54 -18.9104 2.00000 55 -18.8707 2.00000 56 -18.8543 2.00000 57 -18.8536 2.00000 58 -18.8519 2.00000 59 -18.8146 2.00000 60 -18.7951 2.00000 61 -18.7595 2.00000 62 -18.7363 2.00000 63 -13.4392 2.00000 64 -13.4388 2.00000 65 -12.8762 2.00000 66 -12.8758 2.00000 67 -12.8039 2.00000 68 -12.8032 2.00000 69 -12.7324 2.00000 70 -12.7323 2.00000 71 -11.5124 2.00000 72 -11.5120 2.00000 73 -11.5038 2.00000 74 -11.5030 2.00000 75 -11.4755 2.00000 76 -11.4752 2.00000 77 -11.1798 2.00000 78 -11.1797 2.00000 79 -11.1563 2.00000 80 -11.1559 2.00000 81 -11.1445 2.00000 82 -11.1444 2.00000 83 -11.1266 2.00000 84 -11.1263 2.00000 85 -11.0946 2.00000 86 -11.0946 2.00000 87 -11.0658 2.00000 88 -11.0657 2.00000 89 -11.0421 2.00000 90 -11.0418 2.00000 91 -11.0391 2.00000 92 -11.0389 2.00000 93 -11.0272 2.00000 94 -11.0271 2.00000 95 -9.4506 2.00000 96 -9.2579 2.00000 97 -9.2371 2.00000 98 -9.0820 2.00000 99 -9.0564 2.00000 100 -8.8952 2.00000 101 -8.8812 2.00000 102 -8.7183 2.00000 103 -8.0484 2.00000 104 -7.9833 2.00000 105 -7.9084 2.00000 106 -7.7153 2.00000 107 -7.7115 2.00000 108 -7.6604 2.00000 109 -7.6465 2.00000 110 -7.6118 2.00000 111 -7.5702 2.00000 112 -7.5639 2.00000 113 -7.5092 2.00000 114 -7.4389 2.00000 115 -7.4195 2.00000 116 -7.3871 2.00000 117 -7.3755 2.00000 118 -7.3591 2.00000 119 -7.3018 2.00000 120 -7.2841 2.00000 121 -7.2714 2.00000 122 -7.1952 2.00000 123 -7.1520 2.00000 124 -7.0815 2.00000 125 -7.0587 2.00000 126 -6.9238 2.00000 127 -6.9016 2.00000 128 -6.8914 2.00000 129 -6.7692 2.00000 130 -6.7317 2.00000 131 -6.6842 2.00000 132 -6.6777 2.00000 133 -6.5883 2.00000 134 -6.5609 2.00000 135 -6.5495 2.00000 136 -6.5391 2.00000 137 -6.3864 2.00000 138 -6.3064 2.00000 139 -6.3030 2.00000 140 -6.2871 2.00000 141 -6.2627 2.00000 142 -6.1538 2.00000 143 -6.1492 2.00000 144 -6.1283 2.00000 145 -5.9404 2.00000 146 -5.9293 2.00000 147 -5.7330 2.00000 148 -5.7165 2.00000 149 -5.3390 2.00000 150 -5.2996 2.00000 151 -5.1689 2.00000 152 -5.1620 2.00000 153 -4.9360 2.00000 154 -4.9360 2.00000 155 -4.8257 2.00000 156 -4.7990 2.00000 157 -4.7651 2.00000 158 -4.7361 2.00000 159 -4.6256 2.00000 160 -4.6041 2.00000 161 -4.6041 2.00000 162 -4.5767 2.00000 163 -4.4333 2.00000 164 -4.4230 2.00000 165 -4.3121 2.00000 166 -4.2820 2.00000 167 -4.2380 2.00000 168 -4.1991 2.00000 169 -3.8237 2.00000 170 -3.8183 2.00000 171 -3.7709 2.00000 172 -3.6583 2.00000 173 -3.6010 2.00000 174 -3.5973 2.00000 175 -3.5237 2.00000 176 -3.4575 2.00000 177 -3.3866 2.00000 178 -3.3581 2.00000 179 -3.3529 2.00000 180 -3.3369 2.00000 181 -3.3145 2.00000 182 -3.2556 2.00000 183 -3.2305 2.00000 184 -3.2159 2.00000 185 -3.1962 2.00000 186 -3.1792 2.00000 187 -3.1666 2.00000 188 -3.1338 2.00000 189 -3.1190 2.00000 190 -3.1056 2.00000 191 -3.0739 2.00000 192 -3.0609 2.00000 193 -3.0392 2.00000 194 -2.9632 2.00000 195 -2.9375 2.00000 196 -2.9172 2.00000 197 -2.8773 2.00000 198 -2.8650 2.00000 199 -2.7839 2.00000 200 -2.7785 2.00000 201 -2.7456 2.00000 202 -2.7387 2.00000 203 -2.6296 2.00000 204 -2.6251 2.00000 205 -2.6020 2.00000 206 -2.5792 2.00000 207 -2.5332 2.00000 208 -2.5235 2.00000 209 -2.3902 2.00000 210 -2.3576 2.00000 211 -2.3293 2.00000 212 -2.3146 2.00000 213 -2.2569 2.00000 214 -2.2491 2.00000 215 -2.1882 2.00000 216 -2.1802 2.00000 217 -2.1675 2.00000 218 -2.0527 2.00000 219 -2.0412 2.00000 220 -1.9736 2.00000 221 -1.9587 2.00000 222 -1.9537 2.00000 223 -1.8755 2.00000 224 -1.7764 2.00000 225 -1.7733 2.00000 226 -1.7646 2.00000 227 -1.7559 2.00000 228 -1.7425 2.00000 229 -1.5699 2.00000 230 -1.5539 2.00000 231 -1.5471 2.00000 232 -1.5364 2.00000 233 -1.4922 2.00000 234 -1.4785 2.00000 235 -1.4363 2.00000 236 -1.4017 2.00000 237 -1.3433 2.00000 238 -1.3211 2.00000 239 -1.2760 2.00000 240 -1.2318 2.00000 241 -1.2113 2.00000 242 -1.1972 2.00000 243 -1.1882 2.00000 244 -1.1817 2.00000 245 -1.1355 2.00000 246 -1.1313 2.00000 247 -1.1029 2.00000 248 -1.0591 2.00000 249 -1.0591 2.00000 250 -1.0297 2.00000 251 -1.0075 2.00000 252 -0.9936 2.00000 253 -0.9874 2.00000 254 -0.9866 2.00000 255 -0.9456 2.00000 256 -0.9380 2.00000 257 -0.9121 2.00000 258 -0.8991 2.00000 259 -0.8983 2.00000 260 -0.8816 2.00000 261 -0.8580 2.00000 262 -0.8451 2.00000 263 -0.8254 2.00000 264 -0.8169 2.00000 265 -0.8051 2.00000 266 -0.7944 2.00000 267 -0.7878 2.00000 268 -0.7591 2.00000 269 -0.7283 2.00000 270 -0.7262 2.00000 271 -0.7173 2.00000 272 -0.6803 2.00000 273 -0.6561 2.00000 274 -0.6489 2.00000 275 -0.5967 2.00000 276 -0.5793 2.00000 277 -0.5649 2.00000 278 -0.4769 2.00000 279 -0.3715 2.00000 280 -0.3616 2.00000 281 5.3872 0.00000 282 5.6986 0.00000 283 5.8011 0.00000 284 5.8761 0.00000 285 6.4104 0.00000 286 6.4771 0.00000 287 6.6141 0.00000 288 6.7493 0.00000 289 6.7588 0.00000 290 6.9043 0.00000 291 7.0966 0.00000 292 7.1033 0.00000 293 7.1667 0.00000 294 7.2744 0.00000 295 7.2990 0.00000 296 7.3729 0.00000 297 7.3758 0.00000 298 7.4699 0.00000 299 7.5153 0.00000 300 7.5216 0.00000 301 7.5915 0.00000 302 7.6524 0.00000 303 7.6562 0.00000 304 7.7990 0.00000 305 7.8327 0.00000 306 7.8397 0.00000 307 7.8885 0.00000 308 7.9161 0.00000 309 7.9239 0.00000 310 7.9575 0.00000 311 8.0359 0.00000 312 8.0384 0.00000 313 8.0639 0.00000 314 8.1175 0.00000 315 8.1293 0.00000 316 8.1644 0.00000 317 8.1998 0.00000 318 8.2064 0.00000 319 8.2589 0.00000 320 8.2628 0.00000 321 8.3713 0.00000 322 8.3759 0.00000 323 8.4075 0.00000 324 8.4250 0.00000 325 8.4680 0.00000 326 8.4694 0.00000 327 8.5141 0.00000 328 8.5230 0.00000 329 8.5454 0.00000 330 8.5767 0.00000 331 8.6353 0.00000 332 8.6389 0.00000 333 8.6856 0.00000 334 8.7141 0.00000 335 8.7705 0.00000 336 8.7993 0.00000 337 8.8156 0.00000 338 8.8173 0.00000 339 8.8506 0.00000 340 8.9260 0.00000 341 8.9456 0.00000 342 8.9962 0.00000 343 9.0435 0.00000 344 9.0476 0.00000 345 9.0949 0.00000 346 9.1067 0.00000 347 9.1543 0.00000 348 9.1644 0.00000 349 9.1715 0.00000 350 9.1843 0.00000 351 9.1980 0.00000 352 9.2735 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -27.9988 2.00000 2 -27.9988 2.00000 3 -27.6421 2.00000 4 -27.6420 2.00000 5 -27.5472 2.00000 6 -27.5472 2.00000 7 -27.5409 2.00000 8 -27.5408 2.00000 9 -23.4839 2.00000 10 -23.4776 2.00000 11 -23.4182 2.00000 12 -23.4116 2.00000 13 -23.1110 2.00000 14 -23.1033 2.00000 15 -23.0493 2.00000 16 -23.0467 2.00000 17 -20.0284 2.00000 18 -19.9991 2.00000 19 -19.9420 2.00000 20 -19.9045 2.00000 21 -19.7780 2.00000 22 -19.7730 2.00000 23 -19.7346 2.00000 24 -19.7308 2.00000 25 -19.6763 2.00000 26 -19.6654 2.00000 27 -19.6292 2.00000 28 -19.6281 2.00000 29 -19.5608 2.00000 30 -19.5548 2.00000 31 -19.5543 2.00000 32 -19.5403 2.00000 33 -19.5273 2.00000 34 -19.4958 2.00000 35 -19.4901 2.00000 36 -19.4744 2.00000 37 -19.3049 2.00000 38 -19.2902 2.00000 39 -19.2484 2.00000 40 -19.2284 2.00000 41 -19.2274 2.00000 42 -19.2206 2.00000 43 -19.1977 2.00000 44 -19.1851 2.00000 45 -19.1839 2.00000 46 -19.1707 2.00000 47 -19.1232 2.00000 48 -19.1055 2.00000 49 -19.0910 2.00000 50 -19.0762 2.00000 51 -18.9545 2.00000 52 -18.9200 2.00000 53 -18.9160 2.00000 54 -18.9109 2.00000 55 -18.8714 2.00000 56 -18.8549 2.00000 57 -18.8521 2.00000 58 -18.8515 2.00000 59 -18.8144 2.00000 60 -18.7951 2.00000 61 -18.7596 2.00000 62 -18.7364 2.00000 63 -13.4396 2.00000 64 -13.4384 2.00000 65 -12.8782 2.00000 66 -12.8737 2.00000 67 -12.8048 2.00000 68 -12.8021 2.00000 69 -12.7346 2.00000 70 -12.7301 2.00000 71 -11.5124 2.00000 72 -11.5121 2.00000 73 -11.5051 2.00000 74 -11.5016 2.00000 75 -11.4754 2.00000 76 -11.4753 2.00000 77 -11.1818 2.00000 78 -11.1772 2.00000 79 -11.1563 2.00000 80 -11.1519 2.00000 81 -11.1502 2.00000 82 -11.1451 2.00000 83 -11.1285 2.00000 84 -11.1222 2.00000 85 -11.0964 2.00000 86 -11.0940 2.00000 87 -11.0685 2.00000 88 -11.0631 2.00000 89 -11.0438 2.00000 90 -11.0403 2.00000 91 -11.0399 2.00000 92 -11.0377 2.00000 93 -11.0286 2.00000 94 -11.0258 2.00000 95 -9.4505 2.00000 96 -9.2565 2.00000 97 -9.2349 2.00000 98 -9.0725 2.00000 99 -9.0636 2.00000 100 -8.8965 2.00000 101 -8.8901 2.00000 102 -8.7135 2.00000 103 -8.0515 2.00000 104 -7.9791 2.00000 105 -7.9072 2.00000 106 -7.7349 2.00000 107 -7.6986 2.00000 108 -7.6676 2.00000 109 -7.6426 2.00000 110 -7.6096 2.00000 111 -7.6036 2.00000 112 -7.5084 2.00000 113 -7.4983 2.00000 114 -7.4483 2.00000 115 -7.4355 2.00000 116 -7.4021 2.00000 117 -7.3826 2.00000 118 -7.3213 2.00000 119 -7.2968 2.00000 120 -7.2954 2.00000 121 -7.2719 2.00000 122 -7.1814 2.00000 123 -7.1777 2.00000 124 -7.1022 2.00000 125 -7.0348 2.00000 126 -6.9131 2.00000 127 -6.8997 2.00000 128 -6.8845 2.00000 129 -6.7881 2.00000 130 -6.7538 2.00000 131 -6.6691 2.00000 132 -6.6351 2.00000 133 -6.6310 2.00000 134 -6.6233 2.00000 135 -6.5283 2.00000 136 -6.5049 2.00000 137 -6.3689 2.00000 138 -6.3074 2.00000 139 -6.3039 2.00000 140 -6.2860 2.00000 141 -6.2617 2.00000 142 -6.1796 2.00000 143 -6.1306 2.00000 144 -6.1275 2.00000 145 -5.9559 2.00000 146 -5.9095 2.00000 147 -5.7327 2.00000 148 -5.7243 2.00000 149 -5.3509 2.00000 150 -5.2426 2.00000 151 -5.2086 2.00000 152 -5.1581 2.00000 153 -4.9603 2.00000 154 -4.9279 2.00000 155 -4.8205 2.00000 156 -4.8194 2.00000 157 -4.7816 2.00000 158 -4.6684 2.00000 159 -4.6435 2.00000 160 -4.6038 2.00000 161 -4.5924 2.00000 162 -4.5820 2.00000 163 -4.4764 2.00000 164 -4.4076 2.00000 165 -4.3061 2.00000 166 -4.2902 2.00000 167 -4.2336 2.00000 168 -4.2045 2.00000 169 -3.8185 2.00000 170 -3.8166 2.00000 171 -3.7833 2.00000 172 -3.6532 2.00000 173 -3.6205 2.00000 174 -3.5832 2.00000 175 -3.4900 2.00000 176 -3.4492 2.00000 177 -3.3897 2.00000 178 -3.3730 2.00000 179 -3.3505 2.00000 180 -3.3317 2.00000 181 -3.3075 2.00000 182 -3.2793 2.00000 183 -3.2405 2.00000 184 -3.2110 2.00000 185 -3.1802 2.00000 186 -3.1699 2.00000 187 -3.1609 2.00000 188 -3.1184 2.00000 189 -3.1182 2.00000 190 -3.1014 2.00000 191 -3.0901 2.00000 192 -3.0604 2.00000 193 -3.0352 2.00000 194 -2.9911 2.00000 195 -2.9531 2.00000 196 -2.9403 2.00000 197 -2.8718 2.00000 198 -2.8336 2.00000 199 -2.7935 2.00000 200 -2.7658 2.00000 201 -2.7364 2.00000 202 -2.7281 2.00000 203 -2.6346 2.00000 204 -2.6243 2.00000 205 -2.6096 2.00000 206 -2.5663 2.00000 207 -2.5282 2.00000 208 -2.5153 2.00000 209 -2.4281 2.00000 210 -2.3462 2.00000 211 -2.3209 2.00000 212 -2.3101 2.00000 213 -2.2713 2.00000 214 -2.2420 2.00000 215 -2.1989 2.00000 216 -2.1682 2.00000 217 -2.1627 2.00000 218 -2.0658 2.00000 219 -2.0032 2.00000 220 -1.9965 2.00000 221 -1.9703 2.00000 222 -1.9628 2.00000 223 -1.8786 2.00000 224 -1.7933 2.00000 225 -1.7675 2.00000 226 -1.7674 2.00000 227 -1.7587 2.00000 228 -1.7447 2.00000 229 -1.5652 2.00000 230 -1.5506 2.00000 231 -1.5457 2.00000 232 -1.5367 2.00000 233 -1.4798 2.00000 234 -1.4763 2.00000 235 -1.4281 2.00000 236 -1.3982 2.00000 237 -1.3458 2.00000 238 -1.3089 2.00000 239 -1.2662 2.00000 240 -1.2654 2.00000 241 -1.2233 2.00000 242 -1.2171 2.00000 243 -1.1878 2.00000 244 -1.1874 2.00000 245 -1.1584 2.00000 246 -1.1378 2.00000 247 -1.0828 2.00000 248 -1.0744 2.00000 249 -1.0449 2.00000 250 -1.0181 2.00000 251 -1.0086 2.00000 252 -0.9965 2.00000 253 -0.9567 2.00000 254 -0.9499 2.00000 255 -0.9323 2.00000 256 -0.9199 2.00000 257 -0.9185 2.00000 258 -0.9185 2.00000 259 -0.8947 2.00000 260 -0.8691 2.00000 261 -0.8676 2.00000 262 -0.8674 2.00000 263 -0.8576 2.00000 264 -0.8230 2.00000 265 -0.8219 2.00000 266 -0.7845 2.00000 267 -0.7658 2.00000 268 -0.7344 2.00000 269 -0.7338 2.00000 270 -0.7207 2.00000 271 -0.7162 2.00000 272 -0.6852 2.00000 273 -0.6540 2.00000 274 -0.6524 2.00000 275 -0.6119 2.00000 276 -0.5951 2.00000 277 -0.5577 2.00000 278 -0.4851 2.00000 279 -0.3608 2.00000 280 -0.3584 2.00000 281 5.4719 0.00000 282 5.7241 0.00000 283 5.9515 0.00000 284 5.9906 0.00000 285 6.0519 0.00000 286 6.2285 0.00000 287 6.3577 0.00000 288 6.7185 0.00000 289 7.0041 0.00000 290 7.0140 0.00000 291 7.1578 0.00000 292 7.2225 0.00000 293 7.2321 0.00000 294 7.2846 0.00000 295 7.3377 0.00000 296 7.3865 0.00000 297 7.3959 0.00000 298 7.3961 0.00000 299 7.4605 0.00000 300 7.5879 0.00000 301 7.6219 0.00000 302 7.6721 0.00000 303 7.7574 0.00000 304 7.7719 0.00000 305 7.7909 0.00000 306 7.8618 0.00000 307 7.8926 0.00000 308 7.9026 0.00000 309 7.9089 0.00000 310 7.9873 0.00000 311 8.0150 0.00000 312 8.0526 0.00000 313 8.0845 0.00000 314 8.1178 0.00000 315 8.1443 0.00000 316 8.1541 0.00000 317 8.1552 0.00000 318 8.2311 0.00000 319 8.2370 0.00000 320 8.2696 0.00000 321 8.2991 0.00000 322 8.3380 0.00000 323 8.3647 0.00000 324 8.3810 0.00000 325 8.4197 0.00000 326 8.4382 0.00000 327 8.4629 0.00000 328 8.5531 0.00000 329 8.5694 0.00000 330 8.6151 0.00000 331 8.6314 0.00000 332 8.6748 0.00000 333 8.7162 0.00000 334 8.7671 0.00000 335 8.7702 0.00000 336 8.7843 0.00000 337 8.8097 0.00000 338 8.8674 0.00000 339 8.8785 0.00000 340 8.8944 0.00000 341 8.9132 0.00000 342 8.9279 0.00000 343 8.9525 0.00000 344 9.0449 0.00000 345 9.0536 0.00000 346 9.1008 0.00000 347 9.1834 0.00000 348 9.2122 0.00000 349 9.2160 0.00000 350 9.2316 0.00000 351 9.2621 0.00000 352 9.2728 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.149 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.149 -2.159 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.729 0.000 -0.000 -16.483 0.000 -0.000 -0.001 -0.001 0.000 -16.732 0.001 0.000 -16.486 0.001 -0.001 -0.001 -0.000 0.001 -16.731 -0.000 0.001 -16.485 0.000 0.000 -16.483 0.000 -0.000 -16.234 0.000 -0.000 -0.001 -0.001 0.000 -16.486 0.001 0.000 -16.236 0.001 -0.001 -0.001 -0.000 0.001 -16.485 -0.000 0.001 -16.235 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.086 0.016 0.000 -0.075 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.386 0.000 0.000 -1.358 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.018 0.086 0.000 3.229 -0.001 0.000 -1.235 0.010 0.000 0.000 0.034 -0.013 -0.005 -0.025 0.016 0.000 -0.001 3.326 0.000 0.010 -1.315 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.358 0.000 0.000 1.341 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.075 0.000 -1.235 0.010 0.000 1.250 -0.019 0.000 0.000 -0.027 0.014 0.005 0.026 -0.002 0.000 0.010 -1.315 0.000 -0.019 1.315 0.000 0.000 0.014 0.008 0.011 0.000 0.000 0.035 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2996692 Edisp (eV): -12.70610 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.34440 1160.34440 1160.34440 Ewald -5410.29257 -8319.51509 -7308.71370 -0.00000 -0.00000 408.10852 Hartree 5839.05463 3877.33291 4327.24359 0.00001 0.00004 270.87381 E(xc) -2509.76006 -2514.29842 -2511.08267 0.00014 0.00002 1.25385 Local -8717.74930 -4055.31561 -5314.89727 0.00176 -0.00003 -654.42267 n-local -688.28393 -696.71964 -688.71585 -0.01463 -0.00015 -1.76603 augment 157.24834 170.33992 156.32598 -0.00173 -0.00008 -0.76514 Kinetic 10183.17832 10392.92872 10193.42985 0.06252 0.00101 -23.60368 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82116 -14.87512 -13.57056 -0.00000 0.00000 0.31022 ------------------------------------------------------------------------------------- Total -0.08135 0.22206 0.36377 0.00000 0.00000 -0.01112 in kB -0.08758 0.23908 0.39166 0.00000 0.00000 -0.01197 external pressure = 0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.12 direct lattice vectors reciprocal lattice vectors 19.738038592 0.000000000 -0.103788546 0.050687957 -0.062520091 0.004633076 9.869019296 7.997429221 -0.051894273 0.000000000 0.125040181 0.000000000 -0.862099259 0.000000000 9.431757440 0.000557778 0.000000000 0.106075762 length of vectors 19.738311466 12.702720537 9.471075099 0.080619453 0.125040181 0.106077229 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.145E-04 0.501E+02 0.127E+03 0.554E-11 -.506E+02 0.582E+00 0.000E+00 0.499E+00 -.846E-03 -.258E-06 0.352E-02 0.128E+03 -.145E-04 -.501E+02 -.127E+03 0.508E-11 0.506E+02 -.582E+00 0.000E+00 -.499E+00 0.846E-03 0.258E-06 -.352E-02 -.133E+03 -.379E-05 0.581E+02 0.133E+03 -.384E-11 -.583E+02 0.693E+00 0.000E+00 0.203E+00 0.295E-02 0.374E-06 -.312E-02 0.133E+03 0.379E-05 -.581E+02 -.133E+03 0.568E-11 0.583E+02 -.693E+00 0.000E+00 -.203E+00 -.295E-02 -.374E-06 0.312E-02 -.351E+02 -.765E+02 -.648E+02 0.346E+02 0.759E+02 0.654E+02 0.483E+00 0.580E+00 -.459E+00 -.926E-03 0.201E-02 -.275E-02 0.351E+02 -.765E+02 0.648E+02 -.346E+02 0.759E+02 -.654E+02 -.483E+00 0.580E+00 0.459E+00 0.926E-03 0.201E-02 0.275E-02 0.351E+02 0.765E+02 0.648E+02 -.346E+02 -.759E+02 -.654E+02 -.483E+00 -.580E+00 0.459E+00 0.926E-03 -.201E-02 0.275E-02 -.351E+02 0.765E+02 -.648E+02 0.346E+02 -.759E+02 0.654E+02 0.483E+00 -.580E+00 -.459E+00 -.926E-03 -.201E-02 -.275E-02 -.728E-12 -.306E-13 -.210E-11 0.310E-11 -.778E-11 -.233E-11 0.189E-28 0.000E+00 -.101E-27 -.158E-11 -.397E-12 0.448E-12 -.245E-13 0.146E-12 0.477E-13 0.903E-12 0.803E-13 0.897E-12 0.112E-27 0.000E+00 0.000E+00 0.103E-11 0.632E-12 -.140E-11 -.664E-13 -.175E-13 -.553E-13 0.191E-12 -.729E-12 0.248E-12 0.663E-28 0.000E+00 0.252E-28 -.206E-11 -.201E-11 -.515E-12 -.471E-12 -.375E-12 0.188E-11 -.131E-12 0.166E-12 0.120E-12 -.316E-27 0.000E+00 -.505E-28 0.110E-11 0.172E-11 0.144E-11 -.160E+01 0.153E+01 0.367E+01 0.156E+01 -.139E+01 -.411E+01 0.494E-01 -.113E+00 0.438E+00 -.750E-04 0.459E-03 -.451E-03 0.160E+01 0.153E+01 -.367E+01 -.156E+01 -.139E+01 0.411E+01 -.494E-01 -.113E+00 -.438E+00 0.751E-04 0.459E-03 0.451E-03 0.160E+01 -.153E+01 -.367E+01 -.156E+01 0.139E+01 0.411E+01 -.494E-01 0.113E+00 -.438E+00 0.750E-04 -.459E-03 0.451E-03 -.160E+01 -.153E+01 0.367E+01 0.156E+01 0.139E+01 -.411E+01 0.494E-01 0.113E+00 0.438E+00 -.751E-04 -.459E-03 -.451E-03 -.567E+02 -.789E+00 -.296E+01 0.557E+02 -.989E+00 0.377E+01 0.108E+01 0.180E+01 -.831E+00 0.596E-02 0.308E-02 0.291E-04 0.567E+02 -.789E+00 0.296E+01 -.557E+02 -.989E+00 -.377E+01 -.108E+01 0.180E+01 0.831E+00 -.596E-02 0.308E-02 -.289E-04 0.567E+02 0.789E+00 0.296E+01 -.557E+02 0.989E+00 -.377E+01 -.108E+01 -.180E+01 0.831E+00 -.596E-02 -.308E-02 -.291E-04 -.567E+02 0.789E+00 -.296E+01 0.557E+02 0.989E+00 0.377E+01 0.108E+01 -.180E+01 -.831E+00 0.596E-02 -.308E-02 0.289E-04 0.475E+02 0.227E+01 0.101E+02 -.499E+02 -.116E+01 -.987E+01 0.237E+01 -.109E+01 -.207E+00 -.690E-03 0.892E-03 0.141E-02 -.475E+02 0.227E+01 -.101E+02 0.499E+02 -.116E+01 0.987E+01 -.237E+01 -.109E+01 0.207E+00 0.690E-03 0.892E-03 -.141E-02 -.475E+02 -.227E+01 -.101E+02 0.499E+02 0.116E+01 0.987E+01 -.237E+01 0.109E+01 0.207E+00 0.690E-03 -.892E-03 -.141E-02 0.475E+02 -.227E+01 0.101E+02 -.499E+02 0.116E+01 -.987E+01 0.237E+01 0.109E+01 -.207E+00 -.690E-03 -.892E-03 0.141E-02 0.138E+02 -.617E-05 -.547E+02 -.142E+02 0.216E-11 0.549E+02 0.410E+00 -.542E-19 -.224E+00 0.560E-02 0.567E-06 -.171E-02 -.138E+02 0.617E-05 0.547E+02 0.142E+02 0.238E-11 -.549E+02 -.410E+00 0.542E-19 0.224E+00 -.560E-02 -.567E-06 0.171E-02 0.317E+02 -.237E-05 0.742E+02 -.323E+02 -.186E-10 -.747E+02 0.593E+00 0.000E+00 0.584E+00 0.170E-02 0.314E-06 -.639E-02 -.317E+02 0.237E-05 -.742E+02 0.323E+02 0.182E-10 0.747E+02 -.593E+00 0.000E+00 -.584E+00 -.170E-02 -.314E-06 0.639E-02 0.196E+02 -.791E+02 0.293E+02 -.199E+02 0.793E+02 -.297E+02 0.276E+00 -.130E+00 0.334E+00 0.123E-02 0.205E-02 0.395E-02 -.196E+02 -.791E+02 -.293E+02 0.199E+02 0.793E+02 0.297E+02 -.276E+00 -.130E+00 -.334E+00 -.123E-02 0.205E-02 -.395E-02 -.196E+02 0.791E+02 -.293E+02 0.199E+02 -.793E+02 0.297E+02 -.276E+00 0.130E+00 -.334E+00 -.123E-02 -.205E-02 -.395E-02 0.196E+02 0.791E+02 0.293E+02 -.199E+02 -.793E+02 -.297E+02 0.276E+00 0.130E+00 0.334E+00 0.123E-02 -.205E-02 0.395E-02 0.263E+02 -.216E+03 0.966E+02 -.363E+02 0.251E+03 -.116E+03 0.101E+02 -.355E+02 0.196E+02 -.270E-02 0.658E-02 -.406E-02 -.263E+02 -.216E+03 -.966E+02 0.363E+02 0.251E+03 0.116E+03 -.101E+02 -.355E+02 -.196E+02 0.270E-02 0.658E-02 0.406E-02 -.263E+02 0.216E+03 -.966E+02 0.363E+02 -.251E+03 0.116E+03 -.101E+02 0.355E+02 -.196E+02 0.270E-02 -.658E-02 0.406E-02 0.263E+02 0.216E+03 0.966E+02 -.363E+02 -.251E+03 -.116E+03 0.101E+02 0.355E+02 0.196E+02 -.270E-02 -.658E-02 -.406E-02 0.585E+01 0.225E+03 0.114E+03 -.147E+02 -.261E+03 -.136E+03 0.888E+01 0.361E+02 0.219E+02 0.793E-02 0.588E-02 -.267E-02 -.585E+01 0.225E+03 -.114E+03 0.147E+02 -.261E+03 0.136E+03 -.888E+01 0.361E+02 -.219E+02 -.793E-02 0.588E-02 0.267E-02 -.585E+01 -.225E+03 -.114E+03 0.147E+02 0.261E+03 0.136E+03 -.888E+01 -.361E+02 -.219E+02 -.793E-02 -.588E-02 0.267E-02 0.585E+01 -.225E+03 0.114E+03 -.147E+02 0.261E+03 -.136E+03 0.888E+01 -.361E+02 0.219E+02 0.793E-02 -.588E-02 -.267E-02 0.346E+02 0.391E+01 -.236E+03 -.491E+02 -.481E+01 0.278E+03 0.145E+02 0.887E+00 -.416E+02 0.892E-02 0.490E-02 -.597E-03 -.346E+02 0.391E+01 0.236E+03 0.491E+02 -.481E+01 -.278E+03 -.145E+02 0.887E+00 0.416E+02 -.892E-02 0.490E-02 0.597E-03 -.346E+02 -.391E+01 0.236E+03 0.491E+02 0.481E+01 -.278E+03 -.145E+02 -.887E+00 0.416E+02 -.892E-02 -.490E-02 0.597E-03 0.346E+02 -.391E+01 -.236E+03 -.491E+02 0.481E+01 0.278E+03 0.145E+02 -.887E+00 -.416E+02 0.892E-02 -.490E-02 -.597E-03 -.130E+02 -.202E+03 0.106E+03 0.460E+01 0.236E+03 -.124E+03 0.840E+01 -.340E+02 0.176E+02 0.790E-02 0.755E-04 -.299E-02 0.130E+02 -.202E+03 -.106E+03 -.460E+01 0.236E+03 0.124E+03 -.840E+01 -.340E+02 -.176E+02 -.790E-02 0.764E-04 0.299E-02 0.130E+02 0.202E+03 -.106E+03 -.460E+01 -.236E+03 0.124E+03 -.840E+01 0.340E+02 -.176E+02 -.790E-02 -.755E-04 0.299E-02 -.130E+02 0.202E+03 0.106E+03 0.460E+01 -.236E+03 -.124E+03 0.840E+01 0.340E+02 0.176E+02 0.790E-02 -.764E-04 -.299E-02 0.156E+02 0.195E+03 0.108E+03 -.264E+02 -.228E+03 -.125E+03 0.109E+02 0.326E+02 0.176E+02 -.268E-02 -.307E-02 -.895E-02 -.156E+02 0.195E+03 -.108E+03 0.264E+02 -.228E+03 0.125E+03 -.109E+02 0.326E+02 -.176E+02 0.268E-02 -.307E-02 0.895E-02 -.156E+02 -.195E+03 -.108E+03 0.264E+02 0.228E+03 0.125E+03 -.109E+02 -.326E+02 -.176E+02 0.268E-02 0.307E-02 0.895E-02 0.156E+02 -.195E+03 0.108E+03 -.264E+02 0.228E+03 -.125E+03 0.109E+02 -.326E+02 0.176E+02 -.268E-02 0.307E-02 -.895E-02 0.294E+02 -.251E+01 -.218E+03 -.418E+02 0.351E+01 0.257E+03 0.124E+02 -.985E+00 -.388E+02 -.248E-02 -.139E-02 0.111E-02 -.294E+02 -.251E+01 0.218E+03 0.418E+02 0.351E+01 -.257E+03 -.124E+02 -.985E+00 0.388E+02 0.248E-02 -.139E-02 -.111E-02 -.294E+02 0.251E+01 0.218E+03 0.418E+02 -.351E+01 -.257E+03 -.124E+02 0.985E+00 0.388E+02 0.248E-02 0.139E-02 -.111E-02 0.294E+02 0.251E+01 -.218E+03 -.418E+02 -.351E+01 0.257E+03 0.124E+02 0.985E+00 -.388E+02 -.248E-02 0.139E-02 0.111E-02 -.247E+03 -.487E+02 -.107E+02 0.287E+03 0.551E+02 0.145E+02 -.405E+02 -.645E+01 -.381E+01 -.454E-02 0.178E-02 0.208E-02 0.247E+03 -.487E+02 0.107E+02 -.287E+03 0.551E+02 -.145E+02 0.405E+02 -.645E+01 0.381E+01 0.454E-02 0.178E-02 -.208E-02 0.247E+03 0.487E+02 0.107E+02 -.287E+03 -.551E+02 -.145E+02 0.405E+02 0.645E+01 0.381E+01 0.454E-02 -.178E-02 -.208E-02 -.247E+03 0.487E+02 -.107E+02 0.287E+03 -.551E+02 0.145E+02 -.405E+02 0.645E+01 -.381E+01 -.454E-02 -.178E-02 0.208E-02 -.271E+03 0.178E+02 -.653E+00 0.318E+03 -.192E+02 0.141E+01 -.470E+02 0.133E+01 -.789E+00 0.158E-02 -.244E-03 -.287E-02 0.271E+03 0.178E+02 0.653E+00 -.318E+03 -.192E+02 -.141E+01 0.470E+02 0.133E+01 0.789E+00 -.158E-02 -.244E-03 0.287E-02 0.271E+03 -.178E+02 0.653E+00 -.318E+03 0.192E+02 -.141E+01 0.470E+02 -.133E+01 0.789E+00 -.158E-02 0.244E-03 0.287E-02 -.271E+03 -.178E+02 -.653E+00 0.318E+03 0.192E+02 0.141E+01 -.470E+02 -.133E+01 -.789E+00 0.158E-02 0.244E-03 -.287E-02 -.595E+01 -.570E-05 -.116E+03 -.816E+01 -.917E-11 0.830E+02 0.141E+02 0.000E+00 0.328E+02 0.104E-01 -.291E-06 -.377E-02 0.595E+01 0.570E-05 0.116E+03 0.816E+01 0.943E-11 -.830E+02 -.141E+02 0.000E+00 -.328E+02 -.104E-01 0.291E-06 0.377E-02 0.493E+00 0.309E-05 -.107E+03 -.486E+01 0.474E-11 0.745E+02 0.438E+01 0.271E-19 0.329E+02 -.146E-02 -.143E-06 0.202E-02 -.493E+00 -.309E-05 0.107E+03 0.486E+01 -.140E-10 -.745E+02 -.438E+01 -.271E-19 -.329E+02 0.146E-02 0.143E-06 -.202E-02 0.224E+02 0.525E+02 -.198E+00 -.277E+02 -.202E+02 -.942E+01 0.530E+01 -.323E+02 0.965E+01 -.591E-03 0.118E-04 -.103E-02 -.224E+02 0.525E+02 0.198E+00 0.277E+02 -.202E+02 0.942E+01 -.530E+01 -.323E+02 -.965E+01 0.592E-03 0.114E-04 0.103E-02 -.224E+02 -.525E+02 0.198E+00 0.277E+02 0.202E+02 0.942E+01 -.530E+01 0.323E+02 -.965E+01 0.591E-03 -.118E-04 0.103E-02 0.224E+02 -.525E+02 -.198E+00 -.277E+02 0.202E+02 -.942E+01 0.530E+01 0.323E+02 0.965E+01 -.592E-03 -.114E-04 -.103E-02 0.187E+02 -.106E+03 0.148E+03 -.543E+02 0.999E+02 -.166E+03 0.357E+02 0.644E+01 0.177E+02 -.159E-02 0.462E-02 -.575E-02 -.187E+02 -.106E+03 -.148E+03 0.543E+02 0.999E+02 0.166E+03 -.357E+02 0.644E+01 -.177E+02 0.159E-02 0.462E-02 0.575E-02 -.187E+02 0.106E+03 -.148E+03 0.543E+02 -.999E+02 0.166E+03 -.357E+02 -.644E+01 -.177E+02 0.159E-02 -.462E-02 0.575E-02 0.187E+02 0.106E+03 0.148E+03 -.543E+02 -.999E+02 -.166E+03 0.357E+02 -.644E+01 0.177E+02 -.159E-02 -.462E-02 -.575E-02 0.237E+02 0.116E+03 0.821E+02 -.611E+02 -.105E+03 -.803E+02 0.374E+02 -.110E+02 -.184E+01 -.491E-02 -.867E-02 0.112E-01 -.237E+02 0.116E+03 -.821E+02 0.611E+02 -.105E+03 0.803E+02 -.374E+02 -.110E+02 0.184E+01 0.491E-02 -.867E-02 -.112E-01 -.237E+02 -.116E+03 -.821E+02 0.611E+02 0.105E+03 0.803E+02 -.374E+02 0.110E+02 0.184E+01 0.491E-02 0.867E-02 -.112E-01 0.237E+02 -.116E+03 0.821E+02 -.611E+02 0.105E+03 -.803E+02 0.374E+02 0.110E+02 -.184E+01 -.491E-02 0.867E-02 0.112E-01 -.187E+02 0.346E+02 -.285E+02 0.398E+02 -.126E+02 0.413E+02 -.211E+02 -.220E+02 -.128E+02 0.411E-02 -.138E-03 0.364E-02 0.187E+02 0.346E+02 0.285E+02 -.398E+02 -.126E+02 -.413E+02 0.211E+02 -.220E+02 0.128E+02 -.411E-02 -.138E-03 -.364E-02 0.187E+02 -.346E+02 0.285E+02 -.398E+02 0.126E+02 -.413E+02 0.211E+02 0.220E+02 0.128E+02 -.411E-02 0.138E-03 -.364E-02 -.187E+02 -.346E+02 -.285E+02 0.398E+02 0.126E+02 0.413E+02 -.211E+02 0.220E+02 -.128E+02 0.411E-02 0.138E-03 0.364E-02 0.329E+02 0.107E-04 -.497E+02 -.611E+02 0.347E-11 0.269E+02 0.281E+02 0.271E-19 0.228E+02 -.765E-02 0.148E-07 0.924E-02 -.329E+02 -.107E-04 0.497E+02 0.611E+02 -.359E-11 -.269E+02 -.281E+02 -.271E-19 -.228E+02 0.765E-02 -.148E-07 -.924E-02 -.722E+02 0.258E-05 -.362E+02 0.801E+02 -.154E-11 0.377E+02 -.786E+01 0.000E+00 -.145E+01 -.104E-04 -.759E-07 -.636E-04 0.722E+02 -.258E-05 0.362E+02 -.801E+02 0.161E-11 -.377E+02 0.786E+01 0.000E+00 0.145E+01 0.104E-04 0.759E-07 0.636E-04 0.319E+02 -.124E-05 -.914E+02 -.358E+02 -.226E-11 0.989E+02 0.401E+01 0.000E+00 -.744E+01 0.262E-03 0.268E-07 0.462E-03 -.319E+02 0.124E-05 0.914E+02 0.358E+02 0.218E-11 -.989E+02 -.401E+01 0.000E+00 0.744E+01 -.262E-03 -.268E-07 -.462E-03 -.532E+02 0.254E-05 -.381E+02 0.600E+02 0.101E-11 0.409E+02 -.677E+01 0.847E-21 -.278E+01 0.106E-03 -.533E-07 0.522E-03 0.532E+02 -.254E-05 0.381E+02 -.600E+02 -.146E-11 -.409E+02 0.677E+01 -.847E-21 0.278E+01 -.106E-03 0.533E-07 -.522E-03 0.478E+02 0.983E-06 -.891E+02 -.530E+02 0.161E-11 0.958E+02 0.515E+01 0.000E+00 -.667E+01 -.699E-04 0.262E-07 0.246E-03 -.478E+02 -.983E-06 0.891E+02 0.530E+02 -.242E-11 -.958E+02 -.515E+01 0.000E+00 0.667E+01 0.699E-04 -.262E-07 -.246E-03 -.362E+02 0.275E+02 -.480E+02 0.406E+02 -.295E+02 0.531E+02 -.439E+01 0.195E+01 -.511E+01 0.187E-03 -.154E-03 -.191E-03 0.362E+02 0.275E+02 0.480E+02 -.406E+02 -.295E+02 -.531E+02 0.439E+01 0.195E+01 0.511E+01 -.187E-03 -.154E-03 0.191E-03 0.362E+02 -.275E+02 0.480E+02 -.406E+02 0.295E+02 -.531E+02 0.439E+01 -.195E+01 0.511E+01 -.187E-03 0.154E-03 0.191E-03 -.362E+02 -.275E+02 -.480E+02 0.406E+02 0.295E+02 0.531E+02 -.439E+01 -.195E+01 -.511E+01 0.187E-03 0.154E-03 -.191E-03 0.400E+02 0.656E+02 0.201E+02 -.441E+02 -.718E+02 -.220E+02 0.412E+01 0.613E+01 0.192E+01 0.399E-03 0.248E-03 -.166E-03 -.400E+02 0.656E+02 -.201E+02 0.441E+02 -.718E+02 0.220E+02 -.412E+01 0.613E+01 -.192E+01 -.400E-03 0.248E-03 0.166E-03 -.400E+02 -.656E+02 -.201E+02 0.441E+02 0.718E+02 0.220E+02 -.412E+01 -.613E+01 -.192E+01 -.399E-03 -.248E-03 0.166E-03 0.400E+02 -.656E+02 0.201E+02 -.441E+02 0.718E+02 -.220E+02 0.412E+01 -.613E+01 0.192E+01 0.400E-03 -.248E-03 -.166E-03 -.622E+02 -.179E+02 0.465E+02 0.692E+02 0.175E+02 -.502E+02 -.693E+01 0.426E+00 0.367E+01 -.360E-03 0.488E-03 -.215E-03 0.622E+02 -.179E+02 -.465E+02 -.692E+02 0.175E+02 0.502E+02 0.693E+01 0.426E+00 -.367E+01 0.360E-03 0.488E-03 0.215E-03 0.622E+02 0.179E+02 -.465E+02 -.692E+02 -.175E+02 0.502E+02 0.693E+01 -.426E+00 -.367E+01 0.360E-03 -.488E-03 0.215E-03 -.622E+02 0.179E+02 0.465E+02 0.692E+02 -.175E+02 -.502E+02 -.693E+01 -.426E+00 0.367E+01 -.360E-03 -.488E-03 -.215E-03 -.206E+02 -.457E+02 -.241E+02 0.220E+02 0.493E+02 0.309E+02 -.143E+01 -.358E+01 -.682E+01 0.215E-03 0.594E-03 -.126E-03 0.206E+02 -.457E+02 0.241E+02 -.220E+02 0.493E+02 -.309E+02 0.143E+01 -.358E+01 0.682E+01 -.215E-03 0.594E-03 0.126E-03 0.206E+02 0.457E+02 0.241E+02 -.220E+02 -.493E+02 -.309E+02 0.143E+01 0.358E+01 0.682E+01 -.215E-03 -.594E-03 0.126E-03 -.206E+02 0.457E+02 -.241E+02 0.220E+02 -.493E+02 0.309E+02 -.143E+01 0.358E+01 -.682E+01 0.215E-03 -.594E-03 -.126E-03 -.473E+02 0.224E+02 0.644E+02 0.522E+02 -.217E+02 -.712E+02 -.487E+01 -.675E+00 0.675E+01 0.570E-03 -.888E-03 0.209E-03 0.473E+02 0.224E+02 -.644E+02 -.522E+02 -.217E+02 0.712E+02 0.487E+01 -.675E+00 -.675E+01 -.570E-03 -.888E-03 -.209E-03 0.473E+02 -.224E+02 -.644E+02 -.522E+02 0.217E+02 0.712E+02 0.487E+01 0.675E+00 -.675E+01 -.570E-03 0.888E-03 -.209E-03 -.473E+02 -.224E+02 0.644E+02 0.522E+02 0.217E+02 -.712E+02 -.487E+01 0.675E+00 0.675E+01 0.570E-03 0.888E-03 0.209E-03 -.381E+02 0.564E+02 -.236E+02 0.417E+02 -.611E+02 0.291E+02 -.361E+01 0.470E+01 -.561E+01 -.457E-03 -.477E-04 0.416E-03 0.381E+02 0.564E+02 0.236E+02 -.417E+02 -.611E+02 -.291E+02 0.361E+01 0.470E+01 0.561E+01 0.457E-03 -.479E-04 -.416E-03 0.381E+02 -.564E+02 0.236E+02 -.417E+02 0.611E+02 -.291E+02 0.361E+01 -.470E+01 0.561E+01 0.457E-03 0.477E-04 -.416E-03 -.381E+02 -.564E+02 -.236E+02 0.417E+02 0.611E+02 0.291E+02 -.361E+01 -.470E+01 -.561E+01 -.457E-03 0.479E-04 0.416E-03 -.237E+01 0.800E+02 -.342E+01 0.304E+01 -.877E+02 0.287E+01 -.692E+00 0.764E+01 0.544E+00 0.559E-03 0.411E-05 0.364E-03 0.237E+01 0.800E+02 0.342E+01 -.304E+01 -.877E+02 -.287E+01 0.692E+00 0.764E+01 -.544E+00 -.559E-03 0.395E-05 -.364E-03 0.237E+01 -.800E+02 0.342E+01 -.304E+01 0.877E+02 -.287E+01 0.692E+00 -.764E+01 -.544E+00 -.559E-03 -.411E-05 -.364E-03 -.237E+01 -.800E+02 -.342E+01 0.304E+01 0.877E+02 0.287E+01 -.692E+00 -.764E+01 0.544E+00 0.559E-03 -.395E-05 0.364E-03 0.448E+02 -.104E+02 0.214E+02 -.515E+02 0.121E+02 -.252E+02 0.668E+01 -.175E+01 0.383E+01 0.435E-03 0.745E-04 0.368E-03 -.448E+02 -.104E+02 -.214E+02 0.515E+02 0.121E+02 0.252E+02 -.668E+01 -.175E+01 -.383E+01 -.435E-03 0.745E-04 -.368E-03 -.448E+02 0.104E+02 -.214E+02 0.515E+02 -.121E+02 0.252E+02 -.668E+01 0.175E+01 -.383E+01 -.435E-03 -.745E-04 -.368E-03 0.448E+02 0.104E+02 0.214E+02 -.515E+02 -.121E+02 -.252E+02 0.668E+01 0.175E+01 0.383E+01 0.435E-03 -.745E-04 0.368E-03 -.592E+02 -.165E-05 0.158E+02 0.663E+02 0.194E-12 -.182E+02 -.704E+01 -.169E-20 0.243E+01 0.200E-03 -.518E-07 0.236E-03 0.592E+02 0.165E-05 -.158E+02 -.663E+02 -.133E-12 0.182E+02 0.704E+01 0.169E-20 -.243E+01 -.200E-03 0.518E-07 -.236E-03 0.134E+02 0.809E-07 -.792E+02 -.139E+02 0.715E-12 0.874E+02 0.440E+00 0.424E-21 -.810E+01 -.605E-03 -.583E-07 -.252E-03 -.134E+02 -.809E-07 0.792E+02 0.139E+02 -.739E-12 -.874E+02 -.440E+00 -.424E-21 0.810E+01 0.605E-03 0.583E-07 0.252E-03 ----------------------------------------------------------------------------------------------- -.773E-10 -.908E-10 0.388E-09 -.174E-12 -.314E-12 -.156E-12 0.278E-14 0.888E-15 -.338E-13 0.427E-11 -.522E-11 -.167E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37843 0.00000 3.89258 -0.000695 0.000000 0.001129 5.49751 0.00000 5.43539 0.000695 0.000000 -0.001129 2.97375 0.00000 8.76760 -0.000467 0.000000 -0.000494 15.90219 0.00000 0.56036 0.000467 0.000000 0.000494 22.86574 4.95073 7.81649 -0.000263 -0.000443 0.003108 15.74823 4.95073 1.40769 0.000263 -0.000443 -0.003108 5.87922 3.04670 1.45958 0.000263 0.000443 -0.003108 12.99672 3.04670 7.86839 -0.000263 0.000443 0.003108 9.43797 0.00000 4.66398 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50346 3.99871 4.68993 -0.000000 0.000000 0.000000 14.37248 3.99871 4.63804 -0.000000 0.000000 0.000000 19.55590 4.00504 2.20765 0.004271 0.000220 0.004684 19.05808 4.00504 7.01653 -0.004271 0.000220 -0.004684 9.18906 3.99238 7.06842 -0.004271 -0.000220 -0.004684 9.68688 3.99238 2.25955 0.004271 -0.000220 0.004684 21.19459 5.28119 4.76173 0.014709 0.004825 0.000384 17.41939 5.28119 4.46245 -0.014709 0.004825 -0.000384 7.55037 2.71624 4.51435 -0.014709 -0.004825 -0.000384 11.32557 2.71624 4.81362 0.014709 -0.004825 0.000384 16.94446 2.72816 9.22580 0.008804 0.004278 0.002791 21.66952 2.72816 -0.00162 -0.008804 0.004278 -0.002791 11.80050 5.26927 0.05027 -0.008804 -0.004278 -0.002791 7.07544 5.26927 9.27770 0.008804 -0.004278 0.002791 3.86051 0.00000 2.55073 -0.000870 0.000000 0.006286 15.01543 0.00000 6.77724 0.000870 0.000000 -0.006286 2.23304 0.00000 5.72068 -0.001307 0.000000 0.009336 16.64290 0.00000 3.60729 0.001307 0.000000 -0.009336 23.23792 6.21339 1.15862 -0.003139 0.001647 -0.001571 15.37606 6.21339 8.06556 0.003139 0.001647 0.001571 5.50704 1.78404 8.11746 0.003139 -0.001647 0.001571 13.36890 1.78404 1.21051 -0.003139 -0.001647 -0.001571 20.33562 3.85201 8.57778 0.015294 -0.010953 0.011585 18.27836 3.85201 0.64640 -0.015294 -0.010953 -0.011585 8.40934 4.14542 0.69829 -0.015294 0.010953 -0.011585 10.46660 4.14542 8.62968 0.015294 0.010953 0.011585 20.78097 4.15569 3.89364 -0.009111 -0.029766 -0.036543 17.83301 4.15569 5.33055 0.009111 -0.029766 0.036543 7.96399 3.84174 5.38244 0.009111 0.029766 0.036543 10.91195 3.84174 3.94553 -0.009111 0.029766 -0.036543 20.61483 5.12088 6.10678 -0.013907 0.004648 0.041963 17.99915 5.12088 3.11741 0.013907 0.004648 -0.041963 8.13013 2.87655 3.16930 0.013907 -0.004648 -0.041963 10.74581 2.87655 6.15867 -0.013907 -0.004648 0.041963 20.75242 6.57959 4.14677 -0.001984 0.017082 -0.002918 17.86156 6.57959 5.07741 0.001984 0.017082 0.002918 7.99254 1.41783 5.12931 0.001984 -0.017082 0.002918 10.88340 1.41783 4.19866 -0.001984 -0.017082 -0.002918 20.29030 1.43691 8.85299 0.017298 0.009413 -0.000969 18.32368 1.43691 0.37119 -0.017298 0.009413 0.000969 8.45466 6.56052 0.42308 -0.017298 -0.009413 0.000969 10.42128 6.56052 8.90489 0.017298 -0.009413 -0.000969 21.13876 2.92281 1.38183 0.007419 0.001880 -0.003687 17.47522 2.92281 7.84235 -0.007419 0.001880 0.003687 7.60620 5.07462 7.89424 -0.007419 -0.001880 0.003687 11.26974 5.07462 1.43373 0.007419 -0.001880 -0.003687 22.68086 5.35149 4.86298 0.001414 0.008067 -0.001410 15.93312 5.35149 4.36120 -0.001414 0.008067 0.001410 6.06410 2.64594 4.41309 -0.001414 -0.008067 0.001410 12.81184 2.64594 4.91488 0.001414 -0.008067 -0.001410 3.40223 2.68219 0.11645 -0.023071 0.001217 -0.001002 15.47371 2.68219 9.21152 0.023071 0.001217 0.001002 25.34273 5.31524 9.15963 0.023071 -0.001217 0.001002 13.27125 5.31524 0.06456 -0.023071 -0.001217 -0.001002 0.70056 0.00000 1.95906 -0.011972 0.000000 0.022004 18.17538 0.00000 7.36891 0.011972 0.000000 -0.022004 9.97196 0.00000 6.61954 0.008200 0.000000 0.003456 8.90398 0.00000 2.70843 -0.008200 0.000000 -0.003456 3.60562 2.74742 6.07936 0.004824 0.011621 0.001840 15.27032 2.74742 3.24861 -0.004824 0.011621 -0.001840 25.13934 5.25001 3.19671 -0.004824 -0.011621 -0.001840 13.47464 5.25001 6.02747 0.004824 -0.011621 0.001840 20.25995 5.82002 1.51730 0.004246 0.001983 0.014379 18.35403 5.82002 7.70688 -0.004246 0.001983 -0.014379 8.48501 2.17741 7.75878 -0.004246 -0.001983 -0.014379 10.39093 2.17741 1.56919 0.004246 -0.001983 0.014379 19.74463 2.25644 6.12650 0.014865 -0.000667 -0.006209 18.86934 2.25644 3.09768 -0.014865 -0.000667 0.006209 9.00032 5.74099 3.14957 -0.014865 0.000667 0.006209 9.87562 5.74099 6.17840 0.014865 0.000667 -0.006209 3.59163 2.98310 3.17237 -0.004093 -0.006186 -0.005341 15.28430 2.98310 6.15560 0.004093 -0.006186 0.005341 25.15332 5.01433 6.10371 0.004093 0.006186 0.005341 13.46065 5.01433 3.12047 -0.004093 0.006186 -0.005341 12.24178 0.00000 7.88726 0.002184 0.000000 -0.002992 6.63416 0.00000 1.44071 -0.002184 0.000000 0.002992 1.66479 0.00000 2.15374 -0.001457 0.000000 0.002510 17.21115 0.00000 7.17423 0.001457 0.000000 -0.002510 0.25061 0.00000 2.82061 0.001257 0.000000 -0.015503 18.62533 0.00000 6.50736 -0.001257 0.000000 0.015503 10.89107 0.00000 7.01356 -0.006258 0.000000 0.004372 7.98487 0.00000 2.31441 0.006258 0.000000 -0.004372 9.38177 0.00000 7.39169 0.006457 0.000000 -0.001660 9.49417 0.00000 1.93627 -0.006457 0.000000 0.001660 4.23118 2.44476 6.80755 0.004121 -0.000544 -0.002328 14.64476 2.44476 2.52042 -0.004121 -0.000544 0.002328 24.51378 5.55267 2.46853 -0.004121 0.000544 0.002328 14.10020 5.55267 6.75565 0.004121 0.000544 -0.002328 3.08326 1.93907 5.83868 -0.007222 -0.007336 0.000011 15.79268 1.93907 3.48929 0.007222 -0.007336 -0.000011 25.66170 6.05836 3.43739 0.007222 0.007336 -0.000011 12.95228 6.05836 5.78679 -0.007222 0.007336 0.000011 21.14321 5.76951 1.07664 0.003181 -0.000410 -0.005169 17.47077 5.76951 8.14754 -0.003181 -0.000410 0.005169 7.60175 2.22791 8.19943 -0.003181 0.000410 0.005169 11.27419 2.22791 1.12854 0.003181 0.000410 -0.005169 20.46218 6.26753 2.37573 -0.004763 -0.001135 -0.004414 18.15180 6.26753 6.84845 0.004763 -0.001135 0.004414 8.28278 1.72990 6.90034 0.004763 0.001135 0.004414 10.59316 1.72990 2.42763 -0.004763 0.001135 -0.004414 20.33418 2.32774 5.35124 -0.008653 0.012599 -0.001212 18.27980 2.32774 3.87294 0.008653 0.012599 0.001212 8.41078 5.66969 3.92484 0.008653 -0.012599 0.001212 10.46516 5.66969 5.40313 -0.008653 -0.012599 -0.001212 20.20087 1.69155 6.78746 0.002942 0.003255 -0.016651 18.41310 1.69155 2.43672 -0.002942 0.003255 0.016651 8.54408 6.30588 2.48862 -0.002942 -0.003255 0.016651 10.33186 6.30588 6.83935 0.002942 -0.003255 -0.016651 3.67304 1.99927 3.09625 0.003324 0.006723 0.002641 15.20290 1.99927 6.23172 -0.003324 0.006723 -0.002641 25.07192 5.99816 6.17982 -0.003324 -0.006723 -0.002641 13.54206 5.99816 3.04436 0.003324 -0.006723 0.002641 22.49148 3.18997 2.58642 -0.000647 0.002537 0.000162 16.12250 3.18997 6.63776 0.000647 0.002537 -0.000162 6.25348 4.80745 6.68965 0.000647 -0.002537 -0.000162 12.62246 4.80745 2.63832 -0.000647 -0.002537 0.000162 13.19007 0.00000 7.59188 0.009123 0.000000 -0.011374 5.68587 0.00000 1.73609 -0.009123 0.000000 0.011374 12.21570 0.00000 8.86868 0.001573 0.000000 -0.000565 6.66024 0.00000 0.45929 -0.001573 0.000000 0.000565 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2223762691 eV energy without entropy= -689.2223762691 energy(sigma->0) = -689.22237627 d Force = 0.3023362E-03[ 0.272E-03, 0.333E-03] d Energy = 0.3059471E-03-0.361E-05 d Force =-0.1429015E+00[-0.143E+00,-0.143E+00] d Ewald =-0.3798392E+00 0.237E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000306 1 .order -0.000307 -0.000338 -0.000276 (g-gl).g = 0.279E-02 g.g = 0.256E-02 gl.gl = 0.155E-02 g(Force) = 0.249E-02 g(Stress)= 0.652E-04 ortho = 0.141E-04 gamma = 1.80455 trial = 0.13093 opt step = 0.52370 (harmonic = 0.70749) maximal distance =0.00389019 next E = -689.222984 (d E = -0.00091) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1686844E-02 (-0.2844793E-01) number of electron 559.9999949 magnetization augmentation part 35.1165074 magnetization free energy = -0.676517967010E+03 energy without entropy= -0.676517967010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.4518650E-03 (-0.6219168E-03) number of electron 559.9999949 magnetization augmentation part 35.1127194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9655 0.9655 free energy = -0.676518418875E+03 energy without entropy= -0.676518418875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3769463E-04 (-0.1902092E-04) number of electron 559.9999949 magnetization augmentation part 35.1117027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 1.0243 1.8434 free energy = -0.676518381181E+03 energy without entropy= -0.676518381181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6609931E-05 (-0.1019920E-04) number of electron 559.9999949 magnetization augmentation part 35.1122131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3937 2.2912 0.9449 0.9449 free energy = -0.676518374571E+03 energy without entropy= -0.676518374571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1607601E-05 (-0.1390270E-05) number of electron 559.9999949 magnetization augmentation part 35.1122131 magnetization free energy = -0.676518372963E+03 energy without entropy= -0.676518372963E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2782 2 -35.2782 3 -34.8990 4 -34.8990 5 -34.8100 6 -34.8100 7 -34.8100 8 -34.8100 9 -38.9056 10 -38.9264 11 -38.8416 12 -38.8415 13 -38.8301 14 -38.8301 15 -38.8301 16 -38.8301 17 -95.0243 18 -95.0243 19 -95.0243 20 -95.0243 21 -94.6823 22 -94.6823 23 -94.6823 24 -94.6823 25 -93.7618 26 -93.7618 27 -93.2240 28 -93.2240 29 -93.0966 30 -93.0966 31 -93.0966 32 -93.0966 33 -74.2682 34 -74.2682 35 -74.2682 36 -74.2682 37 -74.5428 38 -74.5428 39 -74.5428 40 -74.5428 41 -74.4929 42 -74.4929 43 -74.4929 44 -74.4929 45 -74.7082 46 -74.7082 47 -74.7082 48 -74.7082 49 -74.3902 50 -74.3902 51 -74.3902 52 -74.3902 53 -74.3526 54 -74.3526 55 -74.3526 56 -74.3526 57 -74.6150 58 -74.6150 59 -74.6150 60 -74.6150 61 -74.0219 62 -74.0219 63 -74.0219 64 -74.0219 65 -75.0153 66 -75.0153 67 -74.6955 68 -74.6955 69 -74.9393 70 -74.9393 71 -74.9393 72 -74.9393 73 -74.6921 74 -74.6921 75 -74.6921 76 -74.6921 77 -75.2664 78 -75.2664 79 -75.2664 80 -75.2664 81 -74.9356 82 -74.9356 83 -74.9356 84 -74.9356 85 -74.9354 86 -74.9354 87 -38.5085 88 -38.5085 89 -38.9387 90 -38.9387 91 -37.8390 92 -37.8390 93 -38.7728 94 -38.7728 95 -38.0728 96 -38.0728 97 -38.0728 98 -38.0728 99 -38.4040 100 -38.4041 101 -38.4040 102 -38.4041 103 -38.0889 104 -38.0889 105 -38.0889 106 -38.0889 107 -38.3083 108 -38.3083 109 -38.3083 110 -38.3083 111 -38.9419 112 -38.9419 113 -38.9419 114 -38.9419 115 -38.7852 116 -38.7852 117 -38.7852 118 -38.7852 119 -38.4270 120 -38.4270 121 -38.4270 122 -38.4270 123 -38.2303 124 -38.2303 125 -38.2303 126 -38.2303 127 -38.4278 128 -38.4278 129 -38.5791 130 -38.5791 E-fermi : -0.0512 XC(G=0): -8.6667 alpha+bet : -7.9160 Fermi energy: -0.0512452601 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0022 2.00000 2 -28.0022 2.00000 3 -27.6424 2.00000 4 -27.6423 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5417 2.00000 8 -27.5416 2.00000 9 -23.4809 2.00000 10 -23.4714 2.00000 11 -23.4119 2.00000 12 -23.4086 2.00000 13 -23.1104 2.00000 14 -23.1049 2.00000 15 -23.0511 2.00000 16 -23.0463 2.00000 17 -20.0206 2.00000 18 -19.9913 2.00000 19 -19.9481 2.00000 20 -19.9135 2.00000 21 -19.7897 2.00000 22 -19.7680 2.00000 23 -19.7331 2.00000 24 -19.7301 2.00000 25 -19.6837 2.00000 26 -19.6576 2.00000 27 -19.6276 2.00000 28 -19.6251 2.00000 29 -19.5589 2.00000 30 -19.5507 2.00000 31 -19.5428 2.00000 32 -19.5344 2.00000 33 -19.5334 2.00000 34 -19.4983 2.00000 35 -19.4942 2.00000 36 -19.4840 2.00000 37 -19.3144 2.00000 38 -19.2855 2.00000 39 -19.2369 2.00000 40 -19.2359 2.00000 41 -19.2234 2.00000 42 -19.2172 2.00000 43 -19.1881 2.00000 44 -19.1831 2.00000 45 -19.1786 2.00000 46 -19.1757 2.00000 47 -19.1285 2.00000 48 -19.1142 2.00000 49 -19.0967 2.00000 50 -19.0633 2.00000 51 -18.9547 2.00000 52 -18.9156 2.00000 53 -18.9145 2.00000 54 -18.9059 2.00000 55 -18.8723 2.00000 56 -18.8558 2.00000 57 -18.8532 2.00000 58 -18.8507 2.00000 59 -18.8136 2.00000 60 -18.7950 2.00000 61 -18.7586 2.00000 62 -18.7356 2.00000 63 -13.4386 2.00000 64 -13.4372 2.00000 65 -12.8779 2.00000 66 -12.8721 2.00000 67 -12.8162 2.00000 68 -12.8130 2.00000 69 -12.7354 2.00000 70 -12.7330 2.00000 71 -11.5145 2.00000 72 -11.5144 2.00000 73 -11.5077 2.00000 74 -11.5054 2.00000 75 -11.4757 2.00000 76 -11.4757 2.00000 77 -11.1820 2.00000 78 -11.1769 2.00000 79 -11.1566 2.00000 80 -11.1512 2.00000 81 -11.1504 2.00000 82 -11.1460 2.00000 83 -11.1265 2.00000 84 -11.1229 2.00000 85 -11.0976 2.00000 86 -11.0939 2.00000 87 -11.0687 2.00000 88 -11.0645 2.00000 89 -11.0452 2.00000 90 -11.0408 2.00000 91 -11.0388 2.00000 92 -11.0388 2.00000 93 -11.0292 2.00000 94 -11.0272 2.00000 95 -9.4922 2.00000 96 -9.3141 2.00000 97 -9.2831 2.00000 98 -9.1073 2.00000 99 -9.0574 2.00000 100 -8.8159 2.00000 101 -8.8098 2.00000 102 -8.6631 2.00000 103 -8.0884 2.00000 104 -7.9374 2.00000 105 -7.8500 2.00000 106 -7.7161 2.00000 107 -7.6902 2.00000 108 -7.6837 2.00000 109 -7.6537 2.00000 110 -7.6202 2.00000 111 -7.5902 2.00000 112 -7.5168 2.00000 113 -7.4788 2.00000 114 -7.4589 2.00000 115 -7.4408 2.00000 116 -7.4255 2.00000 117 -7.4036 2.00000 118 -7.3393 2.00000 119 -7.3313 2.00000 120 -7.3011 2.00000 121 -7.2526 2.00000 122 -7.1850 2.00000 123 -7.1675 2.00000 124 -7.0658 2.00000 125 -7.0271 2.00000 126 -6.9703 2.00000 127 -6.9643 2.00000 128 -6.8563 2.00000 129 -6.7935 2.00000 130 -6.7401 2.00000 131 -6.6557 2.00000 132 -6.6504 2.00000 133 -6.6391 2.00000 134 -6.5997 2.00000 135 -6.5658 2.00000 136 -6.5276 2.00000 137 -6.3771 2.00000 138 -6.3770 2.00000 139 -6.3329 2.00000 140 -6.2412 2.00000 141 -6.2171 2.00000 142 -6.1938 2.00000 143 -6.0958 2.00000 144 -6.0856 2.00000 145 -5.9364 2.00000 146 -5.9358 2.00000 147 -5.7487 2.00000 148 -5.7060 2.00000 149 -5.3570 2.00000 150 -5.3185 2.00000 151 -5.1845 2.00000 152 -5.1633 2.00000 153 -4.9471 2.00000 154 -4.8634 2.00000 155 -4.8620 2.00000 156 -4.8473 2.00000 157 -4.7725 2.00000 158 -4.6921 2.00000 159 -4.6413 2.00000 160 -4.5920 2.00000 161 -4.5852 2.00000 162 -4.5386 2.00000 163 -4.4484 2.00000 164 -4.4349 2.00000 165 -4.3378 2.00000 166 -4.3042 2.00000 167 -4.1436 2.00000 168 -4.1297 2.00000 169 -3.8330 2.00000 170 -3.7524 2.00000 171 -3.7379 2.00000 172 -3.7130 2.00000 173 -3.6553 2.00000 174 -3.6152 2.00000 175 -3.5433 2.00000 176 -3.4985 2.00000 177 -3.4847 2.00000 178 -3.4514 2.00000 179 -3.4268 2.00000 180 -3.3642 2.00000 181 -3.2755 2.00000 182 -3.2703 2.00000 183 -3.2428 2.00000 184 -3.2315 2.00000 185 -3.2182 2.00000 186 -3.1916 2.00000 187 -3.1869 2.00000 188 -3.1484 2.00000 189 -3.1308 2.00000 190 -3.1020 2.00000 191 -3.0735 2.00000 192 -2.9984 2.00000 193 -2.9851 2.00000 194 -2.9787 2.00000 195 -2.9096 2.00000 196 -2.8647 2.00000 197 -2.8327 2.00000 198 -2.8259 2.00000 199 -2.8211 2.00000 200 -2.7583 2.00000 201 -2.7437 2.00000 202 -2.6958 2.00000 203 -2.5811 2.00000 204 -2.5653 2.00000 205 -2.5550 2.00000 206 -2.5246 2.00000 207 -2.5187 2.00000 208 -2.5002 2.00000 209 -2.4021 2.00000 210 -2.3802 2.00000 211 -2.3267 2.00000 212 -2.2980 2.00000 213 -2.2710 2.00000 214 -2.2447 2.00000 215 -2.2311 2.00000 216 -2.2262 2.00000 217 -2.1553 2.00000 218 -2.1303 2.00000 219 -2.0818 2.00000 220 -2.0169 2.00000 221 -1.9643 2.00000 222 -1.9565 2.00000 223 -1.9104 2.00000 224 -1.7749 2.00000 225 -1.7743 2.00000 226 -1.7519 2.00000 227 -1.7421 2.00000 228 -1.7043 2.00000 229 -1.5950 2.00000 230 -1.5831 2.00000 231 -1.5562 2.00000 232 -1.5429 2.00000 233 -1.5099 2.00000 234 -1.4974 2.00000 235 -1.4081 2.00000 236 -1.3877 2.00000 237 -1.3410 2.00000 238 -1.2838 2.00000 239 -1.2697 2.00000 240 -1.2379 2.00000 241 -1.2167 2.00000 242 -1.2003 2.00000 243 -1.1980 2.00000 244 -1.1975 2.00000 245 -1.1489 2.00000 246 -1.1031 2.00000 247 -1.0968 2.00000 248 -1.0710 2.00000 249 -1.0647 2.00000 250 -1.0523 2.00000 251 -1.0420 2.00000 252 -0.9806 2.00000 253 -0.9749 2.00000 254 -0.9589 2.00000 255 -0.9489 2.00000 256 -0.9243 2.00000 257 -0.9151 2.00000 258 -0.8883 2.00000 259 -0.8792 2.00000 260 -0.8681 2.00000 261 -0.8566 2.00000 262 -0.8558 2.00000 263 -0.8452 2.00000 264 -0.8264 2.00000 265 -0.8155 2.00000 266 -0.8131 2.00000 267 -0.7482 2.00000 268 -0.7312 2.00000 269 -0.7123 2.00000 270 -0.7068 2.00000 271 -0.6655 2.00000 272 -0.6520 2.00000 273 -0.6487 2.00000 274 -0.6478 2.00000 275 -0.5733 2.00000 276 -0.5568 2.00000 277 -0.5389 2.00000 278 -0.5354 2.00000 279 -0.3681 2.00000 280 -0.3521 2.00000 281 4.6529 0.00000 282 5.7830 0.00000 283 6.0001 0.00000 284 6.2882 0.00000 285 6.3989 0.00000 286 6.5937 0.00000 287 6.6288 0.00000 288 6.7230 0.00000 289 6.8795 0.00000 290 6.9290 0.00000 291 7.0802 0.00000 292 7.1429 0.00000 293 7.1468 0.00000 294 7.2154 0.00000 295 7.3152 0.00000 296 7.3193 0.00000 297 7.3795 0.00000 298 7.4084 0.00000 299 7.6203 0.00000 300 7.6655 0.00000 301 7.6685 0.00000 302 7.6999 0.00000 303 7.7673 0.00000 304 7.7821 0.00000 305 7.7838 0.00000 306 7.8117 0.00000 307 7.8308 0.00000 308 7.9057 0.00000 309 7.9352 0.00000 310 7.9905 0.00000 311 8.0070 0.00000 312 8.0268 0.00000 313 8.0305 0.00000 314 8.0827 0.00000 315 8.1347 0.00000 316 8.1494 0.00000 317 8.1538 0.00000 318 8.1694 0.00000 319 8.2211 0.00000 320 8.2647 0.00000 321 8.2763 0.00000 322 8.2796 0.00000 323 8.3334 0.00000 324 8.4215 0.00000 325 8.4248 0.00000 326 8.4274 0.00000 327 8.4742 0.00000 328 8.4881 0.00000 329 8.5247 0.00000 330 8.6048 0.00000 331 8.6617 0.00000 332 8.6784 0.00000 333 8.6824 0.00000 334 8.6880 0.00000 335 8.7434 0.00000 336 8.7650 0.00000 337 8.7982 0.00000 338 8.8021 0.00000 339 8.9197 0.00000 340 8.9304 0.00000 341 8.9429 0.00000 342 8.9639 0.00000 343 8.9881 0.00000 344 9.0037 0.00000 345 9.0380 0.00000 346 9.0502 0.00000 347 9.1205 0.00000 348 9.1565 0.00000 349 9.1761 0.00000 350 9.2004 0.00000 351 9.2426 0.00000 352 9.2631 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0022 2.00000 2 -28.0022 2.00000 3 -27.6423 2.00000 4 -27.6423 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5417 2.00000 8 -27.5417 2.00000 9 -23.4801 2.00000 10 -23.4722 2.00000 11 -23.4127 2.00000 12 -23.4078 2.00000 13 -23.1110 2.00000 14 -23.1044 2.00000 15 -23.0505 2.00000 16 -23.0469 2.00000 17 -20.0204 2.00000 18 -19.9917 2.00000 19 -19.9476 2.00000 20 -19.9142 2.00000 21 -19.7877 2.00000 22 -19.7673 2.00000 23 -19.7336 2.00000 24 -19.7319 2.00000 25 -19.6838 2.00000 26 -19.6559 2.00000 27 -19.6279 2.00000 28 -19.6276 2.00000 29 -19.5574 2.00000 30 -19.5526 2.00000 31 -19.5468 2.00000 32 -19.5348 2.00000 33 -19.5277 2.00000 34 -19.5004 2.00000 35 -19.4886 2.00000 36 -19.4874 2.00000 37 -19.3118 2.00000 38 -19.2876 2.00000 39 -19.2407 2.00000 40 -19.2319 2.00000 41 -19.2252 2.00000 42 -19.2194 2.00000 43 -19.1878 2.00000 44 -19.1837 2.00000 45 -19.1769 2.00000 46 -19.1757 2.00000 47 -19.1224 2.00000 48 -19.1195 2.00000 49 -19.0902 2.00000 50 -19.0687 2.00000 51 -18.9544 2.00000 52 -18.9157 2.00000 53 -18.9151 2.00000 54 -18.9061 2.00000 55 -18.8729 2.00000 56 -18.8550 2.00000 57 -18.8524 2.00000 58 -18.8508 2.00000 59 -18.8138 2.00000 60 -18.7950 2.00000 61 -18.7587 2.00000 62 -18.7357 2.00000 63 -13.4379 2.00000 64 -13.4378 2.00000 65 -12.8754 2.00000 66 -12.8747 2.00000 67 -12.8149 2.00000 68 -12.8144 2.00000 69 -12.7343 2.00000 70 -12.7337 2.00000 71 -11.5148 2.00000 72 -11.5143 2.00000 73 -11.5070 2.00000 74 -11.5061 2.00000 75 -11.4757 2.00000 76 -11.4756 2.00000 77 -11.1798 2.00000 78 -11.1796 2.00000 79 -11.1566 2.00000 80 -11.1564 2.00000 81 -11.1448 2.00000 82 -11.1447 2.00000 83 -11.1260 2.00000 84 -11.1257 2.00000 85 -11.0954 2.00000 86 -11.0954 2.00000 87 -11.0666 2.00000 88 -11.0665 2.00000 89 -11.0435 2.00000 90 -11.0431 2.00000 91 -11.0389 2.00000 92 -11.0388 2.00000 93 -11.0281 2.00000 94 -11.0281 2.00000 95 -9.4833 2.00000 96 -9.3348 2.00000 97 -9.2706 2.00000 98 -9.1361 2.00000 99 -9.0043 2.00000 100 -8.8672 2.00000 101 -8.7831 2.00000 102 -8.6654 2.00000 103 -8.0748 2.00000 104 -7.9625 2.00000 105 -7.8521 2.00000 106 -7.7031 2.00000 107 -7.6915 2.00000 108 -7.6802 2.00000 109 -7.6447 2.00000 110 -7.6376 2.00000 111 -7.5587 2.00000 112 -7.5491 2.00000 113 -7.4787 2.00000 114 -7.4407 2.00000 115 -7.4290 2.00000 116 -7.4224 2.00000 117 -7.3788 2.00000 118 -7.3714 2.00000 119 -7.3209 2.00000 120 -7.3114 2.00000 121 -7.2414 2.00000 122 -7.1837 2.00000 123 -7.1565 2.00000 124 -7.0879 2.00000 125 -7.0162 2.00000 126 -6.9933 2.00000 127 -6.9716 2.00000 128 -6.9323 2.00000 129 -6.7458 2.00000 130 -6.7145 2.00000 131 -6.6807 2.00000 132 -6.6486 2.00000 133 -6.6139 2.00000 134 -6.5710 2.00000 135 -6.5656 2.00000 136 -6.5265 2.00000 137 -6.4255 2.00000 138 -6.3466 2.00000 139 -6.3426 2.00000 140 -6.2355 2.00000 141 -6.2274 2.00000 142 -6.1945 2.00000 143 -6.0905 2.00000 144 -6.0880 2.00000 145 -5.9445 2.00000 146 -5.9261 2.00000 147 -5.7394 2.00000 148 -5.7154 2.00000 149 -5.3462 2.00000 150 -5.3253 2.00000 151 -5.2075 2.00000 152 -5.1594 2.00000 153 -4.9154 2.00000 154 -4.9004 2.00000 155 -4.8449 2.00000 156 -4.7994 2.00000 157 -4.7658 2.00000 158 -4.7347 2.00000 159 -4.6134 2.00000 160 -4.5945 2.00000 161 -4.5813 2.00000 162 -4.5630 2.00000 163 -4.4442 2.00000 164 -4.4346 2.00000 165 -4.3320 2.00000 166 -4.3288 2.00000 167 -4.1523 2.00000 168 -4.1247 2.00000 169 -3.8439 2.00000 170 -3.7668 2.00000 171 -3.7178 2.00000 172 -3.7083 2.00000 173 -3.6462 2.00000 174 -3.6218 2.00000 175 -3.5620 2.00000 176 -3.5242 2.00000 177 -3.4653 2.00000 178 -3.4592 2.00000 179 -3.4181 2.00000 180 -3.3834 2.00000 181 -3.2742 2.00000 182 -3.2481 2.00000 183 -3.2358 2.00000 184 -3.2248 2.00000 185 -3.1982 2.00000 186 -3.1829 2.00000 187 -3.1721 2.00000 188 -3.1715 2.00000 189 -3.1367 2.00000 190 -3.1001 2.00000 191 -3.0756 2.00000 192 -2.9952 2.00000 193 -2.9871 2.00000 194 -2.9593 2.00000 195 -2.9279 2.00000 196 -2.8872 2.00000 197 -2.8729 2.00000 198 -2.8234 2.00000 199 -2.7947 2.00000 200 -2.7377 2.00000 201 -2.7184 2.00000 202 -2.7051 2.00000 203 -2.5717 2.00000 204 -2.5591 2.00000 205 -2.5451 2.00000 206 -2.5318 2.00000 207 -2.5215 2.00000 208 -2.5059 2.00000 209 -2.4134 2.00000 210 -2.3759 2.00000 211 -2.3129 2.00000 212 -2.3105 2.00000 213 -2.2647 2.00000 214 -2.2530 2.00000 215 -2.2164 2.00000 216 -2.2113 2.00000 217 -2.1615 2.00000 218 -2.1347 2.00000 219 -2.1217 2.00000 220 -2.0022 2.00000 221 -1.9736 2.00000 222 -1.9508 2.00000 223 -1.8989 2.00000 224 -1.7850 2.00000 225 -1.7813 2.00000 226 -1.7497 2.00000 227 -1.7309 2.00000 228 -1.7208 2.00000 229 -1.5908 2.00000 230 -1.5882 2.00000 231 -1.5417 2.00000 232 -1.5377 2.00000 233 -1.5187 2.00000 234 -1.4662 2.00000 235 -1.4108 2.00000 236 -1.4002 2.00000 237 -1.3406 2.00000 238 -1.2873 2.00000 239 -1.2804 2.00000 240 -1.2292 2.00000 241 -1.2257 2.00000 242 -1.2037 2.00000 243 -1.1909 2.00000 244 -1.1768 2.00000 245 -1.1440 2.00000 246 -1.1212 2.00000 247 -1.0995 2.00000 248 -1.0941 2.00000 249 -1.0605 2.00000 250 -1.0338 2.00000 251 -1.0252 2.00000 252 -1.0113 2.00000 253 -0.9844 2.00000 254 -0.9670 2.00000 255 -0.9386 2.00000 256 -0.9259 2.00000 257 -0.9251 2.00000 258 -0.8973 2.00000 259 -0.8959 2.00000 260 -0.8679 2.00000 261 -0.8661 2.00000 262 -0.8243 2.00000 263 -0.8241 2.00000 264 -0.8055 2.00000 265 -0.7959 2.00000 266 -0.7826 2.00000 267 -0.7718 2.00000 268 -0.7370 2.00000 269 -0.7239 2.00000 270 -0.7215 2.00000 271 -0.6833 2.00000 272 -0.6568 2.00000 273 -0.6547 2.00000 274 -0.6402 2.00000 275 -0.5774 2.00000 276 -0.5656 2.00000 277 -0.5607 2.00000 278 -0.4800 2.00000 279 -0.3769 2.00000 280 -0.3646 2.00000 281 5.0013 0.00000 282 5.1788 0.00000 283 6.1041 0.00000 284 6.1841 0.00000 285 6.4200 0.00000 286 6.6008 0.00000 287 6.6430 0.00000 288 6.7887 0.00000 289 6.9326 0.00000 290 7.0446 0.00000 291 7.1094 0.00000 292 7.1994 0.00000 293 7.2766 0.00000 294 7.2925 0.00000 295 7.3173 0.00000 296 7.3659 0.00000 297 7.3879 0.00000 298 7.4941 0.00000 299 7.5610 0.00000 300 7.5701 0.00000 301 7.6295 0.00000 302 7.6396 0.00000 303 7.7135 0.00000 304 7.7682 0.00000 305 7.7706 0.00000 306 7.8037 0.00000 307 7.8844 0.00000 308 7.9106 0.00000 309 7.9140 0.00000 310 7.9560 0.00000 311 7.9708 0.00000 312 8.0027 0.00000 313 8.0302 0.00000 314 8.0462 0.00000 315 8.0918 0.00000 316 8.0955 0.00000 317 8.1442 0.00000 318 8.1874 0.00000 319 8.2211 0.00000 320 8.2473 0.00000 321 8.3050 0.00000 322 8.3101 0.00000 323 8.3493 0.00000 324 8.4013 0.00000 325 8.4417 0.00000 326 8.4522 0.00000 327 8.4808 0.00000 328 8.4831 0.00000 329 8.5253 0.00000 330 8.5374 0.00000 331 8.5792 0.00000 332 8.6393 0.00000 333 8.6519 0.00000 334 8.7178 0.00000 335 8.7280 0.00000 336 8.8008 0.00000 337 8.8020 0.00000 338 8.8453 0.00000 339 8.8673 0.00000 340 8.9449 0.00000 341 8.9527 0.00000 342 8.9787 0.00000 343 8.9795 0.00000 344 9.0155 0.00000 345 9.0257 0.00000 346 9.0362 0.00000 347 9.1359 0.00000 348 9.1779 0.00000 349 9.1940 0.00000 350 9.2078 0.00000 351 9.2354 0.00000 352 9.2548 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0022 2.00000 2 -28.0022 2.00000 3 -27.6424 2.00000 4 -27.6423 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5417 2.00000 8 -27.5416 2.00000 9 -23.4794 2.00000 10 -23.4730 2.00000 11 -23.4136 2.00000 12 -23.4069 2.00000 13 -23.1115 2.00000 14 -23.1038 2.00000 15 -23.0500 2.00000 16 -23.0475 2.00000 17 -20.0210 2.00000 18 -19.9910 2.00000 19 -19.9478 2.00000 20 -19.9139 2.00000 21 -19.7859 2.00000 22 -19.7675 2.00000 23 -19.7350 2.00000 24 -19.7325 2.00000 25 -19.6842 2.00000 26 -19.6544 2.00000 27 -19.6299 2.00000 28 -19.6281 2.00000 29 -19.5546 2.00000 30 -19.5541 2.00000 31 -19.5516 2.00000 32 -19.5341 2.00000 33 -19.5230 2.00000 34 -19.5028 2.00000 35 -19.4889 2.00000 36 -19.4861 2.00000 37 -19.3079 2.00000 38 -19.2898 2.00000 39 -19.2458 2.00000 40 -19.2287 2.00000 41 -19.2270 2.00000 42 -19.2209 2.00000 43 -19.1891 2.00000 44 -19.1789 2.00000 45 -19.1782 2.00000 46 -19.1770 2.00000 47 -19.1237 2.00000 48 -19.1138 2.00000 49 -19.0860 2.00000 50 -19.0753 2.00000 51 -18.9547 2.00000 52 -18.9156 2.00000 53 -18.9147 2.00000 54 -18.9070 2.00000 55 -18.8734 2.00000 56 -18.8540 2.00000 57 -18.8517 2.00000 58 -18.8514 2.00000 59 -18.8139 2.00000 60 -18.7949 2.00000 61 -18.7589 2.00000 62 -18.7358 2.00000 63 -13.4386 2.00000 64 -13.4371 2.00000 65 -12.8776 2.00000 66 -12.8726 2.00000 67 -12.8155 2.00000 68 -12.8134 2.00000 69 -12.7357 2.00000 70 -12.7324 2.00000 71 -11.5151 2.00000 72 -11.5141 2.00000 73 -11.5068 2.00000 74 -11.5063 2.00000 75 -11.4758 2.00000 76 -11.4755 2.00000 77 -11.1817 2.00000 78 -11.1771 2.00000 79 -11.1562 2.00000 80 -11.1521 2.00000 81 -11.1511 2.00000 82 -11.1455 2.00000 83 -11.1274 2.00000 84 -11.1223 2.00000 85 -11.0972 2.00000 86 -11.0949 2.00000 87 -11.0689 2.00000 88 -11.0642 2.00000 89 -11.0457 2.00000 90 -11.0402 2.00000 91 -11.0396 2.00000 92 -11.0383 2.00000 93 -11.0291 2.00000 94 -11.0273 2.00000 95 -9.4913 2.00000 96 -9.3089 2.00000 97 -9.2746 2.00000 98 -9.1225 2.00000 99 -9.0295 2.00000 100 -8.8546 2.00000 101 -8.8451 2.00000 102 -8.6114 2.00000 103 -8.0801 2.00000 104 -7.9508 2.00000 105 -7.8575 2.00000 106 -7.7335 2.00000 107 -7.6856 2.00000 108 -7.6796 2.00000 109 -7.6455 2.00000 110 -7.6210 2.00000 111 -7.6115 2.00000 112 -7.4862 2.00000 113 -7.4580 2.00000 114 -7.4528 2.00000 115 -7.4311 2.00000 116 -7.4204 2.00000 117 -7.3929 2.00000 118 -7.3509 2.00000 119 -7.3176 2.00000 120 -7.2989 2.00000 121 -7.2395 2.00000 122 -7.2143 2.00000 123 -7.1957 2.00000 124 -7.0893 2.00000 125 -7.0200 2.00000 126 -6.9723 2.00000 127 -6.9543 2.00000 128 -6.8917 2.00000 129 -6.8229 2.00000 130 -6.7472 2.00000 131 -6.6399 2.00000 132 -6.6313 2.00000 133 -6.6175 2.00000 134 -6.5669 2.00000 135 -6.5415 2.00000 136 -6.5386 2.00000 137 -6.4197 2.00000 138 -6.3720 2.00000 139 -6.3404 2.00000 140 -6.2322 2.00000 141 -6.2251 2.00000 142 -6.1880 2.00000 143 -6.0997 2.00000 144 -6.0821 2.00000 145 -5.9546 2.00000 146 -5.9139 2.00000 147 -5.7303 2.00000 148 -5.7248 2.00000 149 -5.3746 2.00000 150 -5.2774 2.00000 151 -5.2308 2.00000 152 -5.1559 2.00000 153 -4.9443 2.00000 154 -4.8953 2.00000 155 -4.8085 2.00000 156 -4.7959 2.00000 157 -4.7825 2.00000 158 -4.6879 2.00000 159 -4.6636 2.00000 160 -4.5792 2.00000 161 -4.5695 2.00000 162 -4.5618 2.00000 163 -4.5136 2.00000 164 -4.3750 2.00000 165 -4.3465 2.00000 166 -4.3353 2.00000 167 -4.1573 2.00000 168 -4.1196 2.00000 169 -3.8591 2.00000 170 -3.7427 2.00000 171 -3.7383 2.00000 172 -3.7007 2.00000 173 -3.6491 2.00000 174 -3.6410 2.00000 175 -3.5268 2.00000 176 -3.5109 2.00000 177 -3.4956 2.00000 178 -3.4325 2.00000 179 -3.4130 2.00000 180 -3.4035 2.00000 181 -3.2945 2.00000 182 -3.2708 2.00000 183 -3.2370 2.00000 184 -3.2210 2.00000 185 -3.1988 2.00000 186 -3.1752 2.00000 187 -3.1719 2.00000 188 -3.1599 2.00000 189 -3.1072 2.00000 190 -3.0997 2.00000 191 -3.0831 2.00000 192 -3.0207 2.00000 193 -3.0040 2.00000 194 -2.9445 2.00000 195 -2.9116 2.00000 196 -2.8818 2.00000 197 -2.8560 2.00000 198 -2.8109 2.00000 199 -2.7913 2.00000 200 -2.7383 2.00000 201 -2.7294 2.00000 202 -2.6867 2.00000 203 -2.5813 2.00000 204 -2.5689 2.00000 205 -2.5523 2.00000 206 -2.5379 2.00000 207 -2.5201 2.00000 208 -2.4885 2.00000 209 -2.4251 2.00000 210 -2.3741 2.00000 211 -2.3310 2.00000 212 -2.2756 2.00000 213 -2.2729 2.00000 214 -2.2660 2.00000 215 -2.2065 2.00000 216 -2.2012 2.00000 217 -2.1997 2.00000 218 -2.1132 2.00000 219 -2.0732 2.00000 220 -2.0298 2.00000 221 -1.9605 2.00000 222 -1.9596 2.00000 223 -1.9130 2.00000 224 -1.7965 2.00000 225 -1.7733 2.00000 226 -1.7689 2.00000 227 -1.7492 2.00000 228 -1.7066 2.00000 229 -1.5968 2.00000 230 -1.5726 2.00000 231 -1.5467 2.00000 232 -1.5257 2.00000 233 -1.5241 2.00000 234 -1.4594 2.00000 235 -1.4089 2.00000 236 -1.3950 2.00000 237 -1.3543 2.00000 238 -1.2831 2.00000 239 -1.2721 2.00000 240 -1.2606 2.00000 241 -1.2382 2.00000 242 -1.2032 2.00000 243 -1.1838 2.00000 244 -1.1830 2.00000 245 -1.1436 2.00000 246 -1.1256 2.00000 247 -1.0831 2.00000 248 -1.0783 2.00000 249 -1.0670 2.00000 250 -1.0419 2.00000 251 -1.0234 2.00000 252 -1.0070 2.00000 253 -0.9677 2.00000 254 -0.9609 2.00000 255 -0.9486 2.00000 256 -0.9135 2.00000 257 -0.9125 2.00000 258 -0.8994 2.00000 259 -0.8964 2.00000 260 -0.8906 2.00000 261 -0.8756 2.00000 262 -0.8385 2.00000 263 -0.8364 2.00000 264 -0.8095 2.00000 265 -0.7954 2.00000 266 -0.7745 2.00000 267 -0.7743 2.00000 268 -0.7200 2.00000 269 -0.7100 2.00000 270 -0.6998 2.00000 271 -0.6893 2.00000 272 -0.6769 2.00000 273 -0.6543 2.00000 274 -0.6409 2.00000 275 -0.5875 2.00000 276 -0.5647 2.00000 277 -0.5605 2.00000 278 -0.4893 2.00000 279 -0.3731 2.00000 280 -0.3553 2.00000 281 5.1824 0.00000 282 5.3969 0.00000 283 5.4466 0.00000 284 5.9807 0.00000 285 6.5406 0.00000 286 6.6602 0.00000 287 6.8730 0.00000 288 6.9496 0.00000 289 6.9534 0.00000 290 7.1091 0.00000 291 7.1223 0.00000 292 7.1434 0.00000 293 7.2680 0.00000 294 7.3477 0.00000 295 7.3742 0.00000 296 7.3812 0.00000 297 7.4048 0.00000 298 7.4533 0.00000 299 7.4558 0.00000 300 7.5456 0.00000 301 7.5693 0.00000 302 7.7390 0.00000 303 7.7439 0.00000 304 7.7601 0.00000 305 7.7877 0.00000 306 7.8340 0.00000 307 7.8428 0.00000 308 7.9117 0.00000 309 7.9220 0.00000 310 7.9398 0.00000 311 7.9659 0.00000 312 7.9768 0.00000 313 8.0398 0.00000 314 8.0509 0.00000 315 8.0695 0.00000 316 8.0984 0.00000 317 8.1371 0.00000 318 8.1414 0.00000 319 8.1815 0.00000 320 8.2403 0.00000 321 8.2508 0.00000 322 8.2532 0.00000 323 8.4087 0.00000 324 8.4106 0.00000 325 8.4379 0.00000 326 8.4484 0.00000 327 8.4876 0.00000 328 8.4970 0.00000 329 8.5708 0.00000 330 8.5720 0.00000 331 8.6250 0.00000 332 8.6945 0.00000 333 8.6950 0.00000 334 8.7467 0.00000 335 8.7485 0.00000 336 8.7815 0.00000 337 8.7875 0.00000 338 8.8051 0.00000 339 8.8198 0.00000 340 8.8437 0.00000 341 8.8968 0.00000 342 8.9004 0.00000 343 8.9258 0.00000 344 9.0267 0.00000 345 9.0567 0.00000 346 9.0571 0.00000 347 9.0595 0.00000 348 9.0971 0.00000 349 9.1304 0.00000 350 9.2103 0.00000 351 9.2359 0.00000 352 9.2388 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0022 2.00000 2 -28.0022 2.00000 3 -27.6424 2.00000 4 -27.6423 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5417 2.00000 8 -27.5416 2.00000 9 -23.4806 2.00000 10 -23.4711 2.00000 11 -23.4117 2.00000 12 -23.4085 2.00000 13 -23.1107 2.00000 14 -23.1052 2.00000 15 -23.0512 2.00000 16 -23.0464 2.00000 17 -20.0280 2.00000 18 -20.0001 2.00000 19 -19.9412 2.00000 20 -19.9046 2.00000 21 -19.7840 2.00000 22 -19.7750 2.00000 23 -19.7305 2.00000 24 -19.7279 2.00000 25 -19.6779 2.00000 26 -19.6618 2.00000 27 -19.6278 2.00000 28 -19.6245 2.00000 29 -19.5605 2.00000 30 -19.5501 2.00000 31 -19.5494 2.00000 32 -19.5490 2.00000 33 -19.5291 2.00000 34 -19.4930 2.00000 35 -19.4860 2.00000 36 -19.4797 2.00000 37 -19.3109 2.00000 38 -19.2845 2.00000 39 -19.2366 2.00000 40 -19.2359 2.00000 41 -19.2220 2.00000 42 -19.2182 2.00000 43 -19.1894 2.00000 44 -19.1854 2.00000 45 -19.1748 2.00000 46 -19.1670 2.00000 47 -19.1235 2.00000 48 -19.1152 2.00000 49 -19.1049 2.00000 50 -19.0681 2.00000 51 -18.9539 2.00000 52 -18.9179 2.00000 53 -18.9157 2.00000 54 -18.9085 2.00000 55 -18.8725 2.00000 56 -18.8556 2.00000 57 -18.8540 2.00000 58 -18.8539 2.00000 59 -18.8130 2.00000 60 -18.7942 2.00000 61 -18.7585 2.00000 62 -18.7356 2.00000 63 -13.4410 2.00000 64 -13.4405 2.00000 65 -12.8798 2.00000 66 -12.8745 2.00000 67 -12.8063 2.00000 68 -12.8052 2.00000 69 -12.7359 2.00000 70 -12.7317 2.00000 71 -11.5155 2.00000 72 -11.5149 2.00000 73 -11.5078 2.00000 74 -11.5059 2.00000 75 -11.4789 2.00000 76 -11.4783 2.00000 77 -11.1824 2.00000 78 -11.1775 2.00000 79 -11.1571 2.00000 80 -11.1514 2.00000 81 -11.1502 2.00000 82 -11.1459 2.00000 83 -11.1281 2.00000 84 -11.1236 2.00000 85 -11.0975 2.00000 86 -11.0938 2.00000 87 -11.0689 2.00000 88 -11.0643 2.00000 89 -11.0443 2.00000 90 -11.0410 2.00000 91 -11.0403 2.00000 92 -11.0388 2.00000 93 -11.0294 2.00000 94 -11.0269 2.00000 95 -9.4548 2.00000 96 -9.2623 2.00000 97 -9.2423 2.00000 98 -9.0858 2.00000 99 -9.0591 2.00000 100 -8.8823 2.00000 101 -8.8785 2.00000 102 -8.7203 2.00000 103 -8.0513 2.00000 104 -7.9811 2.00000 105 -7.9095 2.00000 106 -7.7129 2.00000 107 -7.7067 2.00000 108 -7.6761 2.00000 109 -7.6502 2.00000 110 -7.6167 2.00000 111 -7.5935 2.00000 112 -7.5074 2.00000 113 -7.4899 2.00000 114 -7.4543 2.00000 115 -7.4377 2.00000 116 -7.4189 2.00000 117 -7.3904 2.00000 118 -7.3347 2.00000 119 -7.3095 2.00000 120 -7.2856 2.00000 121 -7.2853 2.00000 122 -7.1924 2.00000 123 -7.1408 2.00000 124 -7.0842 2.00000 125 -7.0392 2.00000 126 -6.9351 2.00000 127 -6.9145 2.00000 128 -6.8993 2.00000 129 -6.7465 2.00000 130 -6.7310 2.00000 131 -6.6762 2.00000 132 -6.6526 2.00000 133 -6.5931 2.00000 134 -6.5926 2.00000 135 -6.5582 2.00000 136 -6.5128 2.00000 137 -6.4057 2.00000 138 -6.3413 2.00000 139 -6.2802 2.00000 140 -6.2765 2.00000 141 -6.2656 2.00000 142 -6.1615 2.00000 143 -6.1330 2.00000 144 -6.1275 2.00000 145 -5.9447 2.00000 146 -5.9259 2.00000 147 -5.7450 2.00000 148 -5.7027 2.00000 149 -5.3638 2.00000 150 -5.2898 2.00000 151 -5.1646 2.00000 152 -5.1402 2.00000 153 -4.9814 2.00000 154 -4.8820 2.00000 155 -4.8409 2.00000 156 -4.8150 2.00000 157 -4.7940 2.00000 158 -4.6731 2.00000 159 -4.6605 2.00000 160 -4.6150 2.00000 161 -4.5882 2.00000 162 -4.5692 2.00000 163 -4.4721 2.00000 164 -4.3698 2.00000 165 -4.3142 2.00000 166 -4.2757 2.00000 167 -4.2337 2.00000 168 -4.2059 2.00000 169 -3.8183 2.00000 170 -3.8147 2.00000 171 -3.7746 2.00000 172 -3.6706 2.00000 173 -3.6093 2.00000 174 -3.5809 2.00000 175 -3.5159 2.00000 176 -3.4732 2.00000 177 -3.4026 2.00000 178 -3.3665 2.00000 179 -3.3584 2.00000 180 -3.3076 2.00000 181 -3.2938 2.00000 182 -3.2726 2.00000 183 -3.2118 2.00000 184 -3.2009 2.00000 185 -3.1967 2.00000 186 -3.1954 2.00000 187 -3.1513 2.00000 188 -3.1511 2.00000 189 -3.1301 2.00000 190 -3.1192 2.00000 191 -3.0738 2.00000 192 -3.0475 2.00000 193 -3.0468 2.00000 194 -2.9768 2.00000 195 -2.9416 2.00000 196 -2.9219 2.00000 197 -2.8913 2.00000 198 -2.8707 2.00000 199 -2.8111 2.00000 200 -2.7708 2.00000 201 -2.7474 2.00000 202 -2.6685 2.00000 203 -2.6245 2.00000 204 -2.6073 2.00000 205 -2.6065 2.00000 206 -2.5970 2.00000 207 -2.5313 2.00000 208 -2.5185 2.00000 209 -2.3977 2.00000 210 -2.3850 2.00000 211 -2.3288 2.00000 212 -2.3189 2.00000 213 -2.2437 2.00000 214 -2.2406 2.00000 215 -2.2042 2.00000 216 -2.1898 2.00000 217 -2.1492 2.00000 218 -2.0380 2.00000 219 -2.0118 2.00000 220 -2.0069 2.00000 221 -1.9612 2.00000 222 -1.9514 2.00000 223 -1.8695 2.00000 224 -1.7862 2.00000 225 -1.7590 2.00000 226 -1.7554 2.00000 227 -1.7494 2.00000 228 -1.7437 2.00000 229 -1.5661 2.00000 230 -1.5622 2.00000 231 -1.5434 2.00000 232 -1.5423 2.00000 233 -1.5179 2.00000 234 -1.4843 2.00000 235 -1.4318 2.00000 236 -1.4085 2.00000 237 -1.3423 2.00000 238 -1.3115 2.00000 239 -1.2793 2.00000 240 -1.2377 2.00000 241 -1.2088 2.00000 242 -1.1987 2.00000 243 -1.1880 2.00000 244 -1.1811 2.00000 245 -1.1524 2.00000 246 -1.1210 2.00000 247 -1.0903 2.00000 248 -1.0742 2.00000 249 -1.0550 2.00000 250 -1.0368 2.00000 251 -1.0050 2.00000 252 -1.0012 2.00000 253 -0.9742 2.00000 254 -0.9478 2.00000 255 -0.9414 2.00000 256 -0.9353 2.00000 257 -0.9140 2.00000 258 -0.9134 2.00000 259 -0.9000 2.00000 260 -0.8972 2.00000 261 -0.8672 2.00000 262 -0.8627 2.00000 263 -0.8491 2.00000 264 -0.8316 2.00000 265 -0.8148 2.00000 266 -0.7939 2.00000 267 -0.7540 2.00000 268 -0.7516 2.00000 269 -0.7373 2.00000 270 -0.7277 2.00000 271 -0.7255 2.00000 272 -0.6624 2.00000 273 -0.6517 2.00000 274 -0.6463 2.00000 275 -0.5752 2.00000 276 -0.5623 2.00000 277 -0.5549 2.00000 278 -0.5294 2.00000 279 -0.3715 2.00000 280 -0.3444 2.00000 281 5.2181 0.00000 282 5.4657 0.00000 283 6.2215 0.00000 284 6.2272 0.00000 285 6.3523 0.00000 286 6.4352 0.00000 287 6.5672 0.00000 288 6.7748 0.00000 289 6.7988 0.00000 290 6.8800 0.00000 291 7.0265 0.00000 292 7.0676 0.00000 293 7.1244 0.00000 294 7.1416 0.00000 295 7.2678 0.00000 296 7.3206 0.00000 297 7.3297 0.00000 298 7.3554 0.00000 299 7.3794 0.00000 300 7.6113 0.00000 301 7.6190 0.00000 302 7.6308 0.00000 303 7.7344 0.00000 304 7.7653 0.00000 305 7.7811 0.00000 306 7.8338 0.00000 307 7.8755 0.00000 308 7.9325 0.00000 309 7.9613 0.00000 310 8.0437 0.00000 311 8.0503 0.00000 312 8.0513 0.00000 313 8.0812 0.00000 314 8.0864 0.00000 315 8.1168 0.00000 316 8.1714 0.00000 317 8.2242 0.00000 318 8.2401 0.00000 319 8.2457 0.00000 320 8.2874 0.00000 321 8.3381 0.00000 322 8.3846 0.00000 323 8.3924 0.00000 324 8.4017 0.00000 325 8.4942 0.00000 326 8.5247 0.00000 327 8.5393 0.00000 328 8.5460 0.00000 329 8.5501 0.00000 330 8.5869 0.00000 331 8.5943 0.00000 332 8.7457 0.00000 333 8.7606 0.00000 334 8.7681 0.00000 335 8.7853 0.00000 336 8.7906 0.00000 337 8.8284 0.00000 338 8.8775 0.00000 339 8.8790 0.00000 340 8.9062 0.00000 341 8.9157 0.00000 342 8.9285 0.00000 343 8.9854 0.00000 344 8.9973 0.00000 345 9.0820 0.00000 346 9.0937 0.00000 347 9.0972 0.00000 348 9.1214 0.00000 349 9.1343 0.00000 350 9.1349 0.00000 351 9.2334 0.00000 352 9.2761 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0022 2.00000 2 -28.0022 2.00000 3 -27.6423 2.00000 4 -27.6423 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5417 2.00000 8 -27.5417 2.00000 9 -23.4799 2.00000 10 -23.4719 2.00000 11 -23.4126 2.00000 12 -23.4076 2.00000 13 -23.1113 2.00000 14 -23.1047 2.00000 15 -23.0507 2.00000 16 -23.0470 2.00000 17 -20.0279 2.00000 18 -20.0004 2.00000 19 -19.9412 2.00000 20 -19.9052 2.00000 21 -19.7821 2.00000 22 -19.7742 2.00000 23 -19.7313 2.00000 24 -19.7305 2.00000 25 -19.6765 2.00000 26 -19.6624 2.00000 27 -19.6276 2.00000 28 -19.6262 2.00000 29 -19.5614 2.00000 30 -19.5540 2.00000 31 -19.5499 2.00000 32 -19.5443 2.00000 33 -19.5281 2.00000 34 -19.4928 2.00000 35 -19.4897 2.00000 36 -19.4769 2.00000 37 -19.3075 2.00000 38 -19.2873 2.00000 39 -19.2406 2.00000 40 -19.2316 2.00000 41 -19.2234 2.00000 42 -19.2198 2.00000 43 -19.1887 2.00000 44 -19.1860 2.00000 45 -19.1744 2.00000 46 -19.1690 2.00000 47 -19.1195 2.00000 48 -19.1179 2.00000 49 -19.0976 2.00000 50 -19.0735 2.00000 51 -18.9553 2.00000 52 -18.9181 2.00000 53 -18.9149 2.00000 54 -18.9087 2.00000 55 -18.8730 2.00000 56 -18.8551 2.00000 57 -18.8545 2.00000 58 -18.8528 2.00000 59 -18.8132 2.00000 60 -18.7943 2.00000 61 -18.7586 2.00000 62 -18.7358 2.00000 63 -13.4410 2.00000 64 -13.4406 2.00000 65 -12.8774 2.00000 66 -12.8771 2.00000 67 -12.8061 2.00000 68 -12.8054 2.00000 69 -12.7337 2.00000 70 -12.7336 2.00000 71 -11.5156 2.00000 72 -11.5152 2.00000 73 -11.5072 2.00000 74 -11.5064 2.00000 75 -11.4787 2.00000 76 -11.4784 2.00000 77 -11.1803 2.00000 78 -11.1803 2.00000 79 -11.1567 2.00000 80 -11.1564 2.00000 81 -11.1449 2.00000 82 -11.1448 2.00000 83 -11.1273 2.00000 84 -11.1270 2.00000 85 -11.0954 2.00000 86 -11.0953 2.00000 87 -11.0666 2.00000 88 -11.0665 2.00000 89 -11.0429 2.00000 90 -11.0426 2.00000 91 -11.0398 2.00000 92 -11.0397 2.00000 93 -11.0281 2.00000 94 -11.0279 2.00000 95 -9.4548 2.00000 96 -9.2619 2.00000 97 -9.2409 2.00000 98 -9.0801 2.00000 99 -9.0598 2.00000 100 -8.8930 2.00000 101 -8.8789 2.00000 102 -8.7161 2.00000 103 -8.0489 2.00000 104 -7.9843 2.00000 105 -7.9075 2.00000 106 -7.7186 2.00000 107 -7.7142 2.00000 108 -7.6612 2.00000 109 -7.6481 2.00000 110 -7.6141 2.00000 111 -7.5714 2.00000 112 -7.5652 2.00000 113 -7.5092 2.00000 114 -7.4399 2.00000 115 -7.4204 2.00000 116 -7.3871 2.00000 117 -7.3767 2.00000 118 -7.3602 2.00000 119 -7.3028 2.00000 120 -7.2851 2.00000 121 -7.2732 2.00000 122 -7.1959 2.00000 123 -7.1539 2.00000 124 -7.0804 2.00000 125 -7.0609 2.00000 126 -6.9261 2.00000 127 -6.9023 2.00000 128 -6.8907 2.00000 129 -6.7709 2.00000 130 -6.7317 2.00000 131 -6.6832 2.00000 132 -6.6786 2.00000 133 -6.5909 2.00000 134 -6.5615 2.00000 135 -6.5485 2.00000 136 -6.5380 2.00000 137 -6.3877 2.00000 138 -6.3057 2.00000 139 -6.3024 2.00000 140 -6.2861 2.00000 141 -6.2618 2.00000 142 -6.1538 2.00000 143 -6.1491 2.00000 144 -6.1274 2.00000 145 -5.9400 2.00000 146 -5.9288 2.00000 147 -5.7327 2.00000 148 -5.7162 2.00000 149 -5.3389 2.00000 150 -5.2994 2.00000 151 -5.1693 2.00000 152 -5.1626 2.00000 153 -4.9358 2.00000 154 -4.9355 2.00000 155 -4.8239 2.00000 156 -4.7976 2.00000 157 -4.7649 2.00000 158 -4.7358 2.00000 159 -4.6252 2.00000 160 -4.6034 2.00000 161 -4.6032 2.00000 162 -4.5761 2.00000 163 -4.4336 2.00000 164 -4.4233 2.00000 165 -4.3128 2.00000 166 -4.2828 2.00000 167 -4.2390 2.00000 168 -4.2000 2.00000 169 -3.8226 2.00000 170 -3.8191 2.00000 171 -3.7686 2.00000 172 -3.6584 2.00000 173 -3.6003 2.00000 174 -3.5956 2.00000 175 -3.5254 2.00000 176 -3.4592 2.00000 177 -3.3867 2.00000 178 -3.3574 2.00000 179 -3.3526 2.00000 180 -3.3366 2.00000 181 -3.3138 2.00000 182 -3.2560 2.00000 183 -3.2298 2.00000 184 -3.2161 2.00000 185 -3.1964 2.00000 186 -3.1777 2.00000 187 -3.1657 2.00000 188 -3.1341 2.00000 189 -3.1185 2.00000 190 -3.1049 2.00000 191 -3.0736 2.00000 192 -3.0601 2.00000 193 -3.0391 2.00000 194 -2.9634 2.00000 195 -2.9367 2.00000 196 -2.9159 2.00000 197 -2.8771 2.00000 198 -2.8647 2.00000 199 -2.7836 2.00000 200 -2.7781 2.00000 201 -2.7455 2.00000 202 -2.7386 2.00000 203 -2.6285 2.00000 204 -2.6244 2.00000 205 -2.6017 2.00000 206 -2.5792 2.00000 207 -2.5329 2.00000 208 -2.5232 2.00000 209 -2.3905 2.00000 210 -2.3577 2.00000 211 -2.3287 2.00000 212 -2.3142 2.00000 213 -2.2574 2.00000 214 -2.2493 2.00000 215 -2.1889 2.00000 216 -2.1805 2.00000 217 -2.1680 2.00000 218 -2.0537 2.00000 219 -2.0401 2.00000 220 -1.9726 2.00000 221 -1.9593 2.00000 222 -1.9536 2.00000 223 -1.8764 2.00000 224 -1.7773 2.00000 225 -1.7740 2.00000 226 -1.7652 2.00000 227 -1.7565 2.00000 228 -1.7432 2.00000 229 -1.5712 2.00000 230 -1.5551 2.00000 231 -1.5486 2.00000 232 -1.5380 2.00000 233 -1.4925 2.00000 234 -1.4789 2.00000 235 -1.4361 2.00000 236 -1.4018 2.00000 237 -1.3459 2.00000 238 -1.3223 2.00000 239 -1.2777 2.00000 240 -1.2329 2.00000 241 -1.2122 2.00000 242 -1.1981 2.00000 243 -1.1900 2.00000 244 -1.1805 2.00000 245 -1.1374 2.00000 246 -1.1327 2.00000 247 -1.1047 2.00000 248 -1.0605 2.00000 249 -1.0598 2.00000 250 -1.0305 2.00000 251 -1.0086 2.00000 252 -0.9929 2.00000 253 -0.9863 2.00000 254 -0.9857 2.00000 255 -0.9452 2.00000 256 -0.9389 2.00000 257 -0.9131 2.00000 258 -0.8986 2.00000 259 -0.8977 2.00000 260 -0.8819 2.00000 261 -0.8585 2.00000 262 -0.8461 2.00000 263 -0.8266 2.00000 264 -0.8171 2.00000 265 -0.8053 2.00000 266 -0.7948 2.00000 267 -0.7878 2.00000 268 -0.7585 2.00000 269 -0.7291 2.00000 270 -0.7266 2.00000 271 -0.7186 2.00000 272 -0.6803 2.00000 273 -0.6563 2.00000 274 -0.6489 2.00000 275 -0.5959 2.00000 276 -0.5789 2.00000 277 -0.5647 2.00000 278 -0.4760 2.00000 279 -0.3728 2.00000 280 -0.3627 2.00000 281 5.3869 0.00000 282 5.6964 0.00000 283 5.7985 0.00000 284 5.8750 0.00000 285 6.4100 0.00000 286 6.4748 0.00000 287 6.6129 0.00000 288 6.7462 0.00000 289 6.7581 0.00000 290 6.9038 0.00000 291 7.0958 0.00000 292 7.1039 0.00000 293 7.1649 0.00000 294 7.2715 0.00000 295 7.2955 0.00000 296 7.3712 0.00000 297 7.3741 0.00000 298 7.4684 0.00000 299 7.5139 0.00000 300 7.5203 0.00000 301 7.5901 0.00000 302 7.6527 0.00000 303 7.6546 0.00000 304 7.7983 0.00000 305 7.8341 0.00000 306 7.8393 0.00000 307 7.8873 0.00000 308 7.9151 0.00000 309 7.9195 0.00000 310 7.9561 0.00000 311 8.0344 0.00000 312 8.0349 0.00000 313 8.0619 0.00000 314 8.1158 0.00000 315 8.1251 0.00000 316 8.1633 0.00000 317 8.1989 0.00000 318 8.2027 0.00000 319 8.2582 0.00000 320 8.2611 0.00000 321 8.3677 0.00000 322 8.3713 0.00000 323 8.4048 0.00000 324 8.4186 0.00000 325 8.4637 0.00000 326 8.4669 0.00000 327 8.5149 0.00000 328 8.5211 0.00000 329 8.5440 0.00000 330 8.5746 0.00000 331 8.6353 0.00000 332 8.6400 0.00000 333 8.6839 0.00000 334 8.7108 0.00000 335 8.7664 0.00000 336 8.7968 0.00000 337 8.8139 0.00000 338 8.8163 0.00000 339 8.8466 0.00000 340 8.9263 0.00000 341 8.9439 0.00000 342 8.9961 0.00000 343 9.0407 0.00000 344 9.0447 0.00000 345 9.0923 0.00000 346 9.1041 0.00000 347 9.1510 0.00000 348 9.1617 0.00000 349 9.1684 0.00000 350 9.1837 0.00000 351 9.1967 0.00000 352 9.2727 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0022 2.00000 2 -28.0022 2.00000 3 -27.6424 2.00000 4 -27.6423 2.00000 5 -27.5480 2.00000 6 -27.5480 2.00000 7 -27.5417 2.00000 8 -27.5416 2.00000 9 -23.4791 2.00000 10 -23.4727 2.00000 11 -23.4135 2.00000 12 -23.4068 2.00000 13 -23.1118 2.00000 14 -23.1041 2.00000 15 -23.0502 2.00000 16 -23.0476 2.00000 17 -20.0285 2.00000 18 -19.9996 2.00000 19 -19.9416 2.00000 20 -19.9046 2.00000 21 -19.7802 2.00000 22 -19.7748 2.00000 23 -19.7341 2.00000 24 -19.7305 2.00000 25 -19.6742 2.00000 26 -19.6630 2.00000 27 -19.6281 2.00000 28 -19.6268 2.00000 29 -19.5604 2.00000 30 -19.5544 2.00000 31 -19.5544 2.00000 32 -19.5398 2.00000 33 -19.5280 2.00000 34 -19.4957 2.00000 35 -19.4897 2.00000 36 -19.4746 2.00000 37 -19.3035 2.00000 38 -19.2894 2.00000 39 -19.2457 2.00000 40 -19.2270 2.00000 41 -19.2257 2.00000 42 -19.2209 2.00000 43 -19.1905 2.00000 44 -19.1817 2.00000 45 -19.1746 2.00000 46 -19.1724 2.00000 47 -19.1225 2.00000 48 -19.1089 2.00000 49 -19.0949 2.00000 50 -19.0788 2.00000 51 -18.9545 2.00000 52 -18.9180 2.00000 53 -18.9161 2.00000 54 -18.9092 2.00000 55 -18.8737 2.00000 56 -18.8551 2.00000 57 -18.8540 2.00000 58 -18.8522 2.00000 59 -18.8132 2.00000 60 -18.7944 2.00000 61 -18.7587 2.00000 62 -18.7358 2.00000 63 -13.4414 2.00000 64 -13.4402 2.00000 65 -12.8794 2.00000 66 -12.8750 2.00000 67 -12.8070 2.00000 68 -12.8042 2.00000 69 -12.7359 2.00000 70 -12.7314 2.00000 71 -11.5156 2.00000 72 -11.5153 2.00000 73 -11.5086 2.00000 74 -11.5051 2.00000 75 -11.4787 2.00000 76 -11.4785 2.00000 77 -11.1823 2.00000 78 -11.1777 2.00000 79 -11.1567 2.00000 80 -11.1523 2.00000 81 -11.1508 2.00000 82 -11.1454 2.00000 83 -11.1291 2.00000 84 -11.1230 2.00000 85 -11.0971 2.00000 86 -11.0948 2.00000 87 -11.0693 2.00000 88 -11.0638 2.00000 89 -11.0445 2.00000 90 -11.0410 2.00000 91 -11.0406 2.00000 92 -11.0385 2.00000 93 -11.0294 2.00000 94 -11.0267 2.00000 95 -9.4546 2.00000 96 -9.2607 2.00000 97 -9.2387 2.00000 98 -9.0702 2.00000 99 -9.0670 2.00000 100 -8.8944 2.00000 101 -8.8879 2.00000 102 -8.7114 2.00000 103 -8.0521 2.00000 104 -7.9800 2.00000 105 -7.9063 2.00000 106 -7.7380 2.00000 107 -7.7022 2.00000 108 -7.6676 2.00000 109 -7.6444 2.00000 110 -7.6108 2.00000 111 -7.6060 2.00000 112 -7.5081 2.00000 113 -7.4992 2.00000 114 -7.4497 2.00000 115 -7.4367 2.00000 116 -7.4028 2.00000 117 -7.3823 2.00000 118 -7.3229 2.00000 119 -7.2979 2.00000 120 -7.2962 2.00000 121 -7.2737 2.00000 122 -7.1821 2.00000 123 -7.1796 2.00000 124 -7.1019 2.00000 125 -7.0368 2.00000 126 -6.9150 2.00000 127 -6.9007 2.00000 128 -6.8831 2.00000 129 -6.7898 2.00000 130 -6.7538 2.00000 131 -6.6679 2.00000 132 -6.6362 2.00000 133 -6.6325 2.00000 134 -6.6232 2.00000 135 -6.5285 2.00000 136 -6.5043 2.00000 137 -6.3705 2.00000 138 -6.3065 2.00000 139 -6.3033 2.00000 140 -6.2850 2.00000 141 -6.2608 2.00000 142 -6.1795 2.00000 143 -6.1307 2.00000 144 -6.1265 2.00000 145 -5.9556 2.00000 146 -5.9089 2.00000 147 -5.7324 2.00000 148 -5.7241 2.00000 149 -5.3506 2.00000 150 -5.2426 2.00000 151 -5.2091 2.00000 152 -5.1587 2.00000 153 -4.9601 2.00000 154 -4.9274 2.00000 155 -4.8200 2.00000 156 -4.8177 2.00000 157 -4.7800 2.00000 158 -4.6683 2.00000 159 -4.6428 2.00000 160 -4.6035 2.00000 161 -4.5917 2.00000 162 -4.5811 2.00000 163 -4.4769 2.00000 164 -4.4081 2.00000 165 -4.3066 2.00000 166 -4.2910 2.00000 167 -4.2345 2.00000 168 -4.2056 2.00000 169 -3.8194 2.00000 170 -3.8157 2.00000 171 -3.7809 2.00000 172 -3.6530 2.00000 173 -3.6199 2.00000 174 -3.5817 2.00000 175 -3.4918 2.00000 176 -3.4504 2.00000 177 -3.3897 2.00000 178 -3.3729 2.00000 179 -3.3497 2.00000 180 -3.3322 2.00000 181 -3.3062 2.00000 182 -3.2793 2.00000 183 -3.2414 2.00000 184 -3.2107 2.00000 185 -3.1796 2.00000 186 -3.1689 2.00000 187 -3.1594 2.00000 188 -3.1179 2.00000 189 -3.1179 2.00000 190 -3.1014 2.00000 191 -3.0901 2.00000 192 -3.0600 2.00000 193 -3.0349 2.00000 194 -2.9910 2.00000 195 -2.9517 2.00000 196 -2.9400 2.00000 197 -2.8713 2.00000 198 -2.8334 2.00000 199 -2.7927 2.00000 200 -2.7651 2.00000 201 -2.7363 2.00000 202 -2.7282 2.00000 203 -2.6338 2.00000 204 -2.6239 2.00000 205 -2.6091 2.00000 206 -2.5661 2.00000 207 -2.5277 2.00000 208 -2.5152 2.00000 209 -2.4285 2.00000 210 -2.3465 2.00000 211 -2.3202 2.00000 212 -2.3095 2.00000 213 -2.2717 2.00000 214 -2.2424 2.00000 215 -2.1994 2.00000 216 -2.1685 2.00000 217 -2.1633 2.00000 218 -2.0669 2.00000 219 -2.0016 2.00000 220 -1.9962 2.00000 221 -1.9714 2.00000 222 -1.9621 2.00000 223 -1.8796 2.00000 224 -1.7943 2.00000 225 -1.7685 2.00000 226 -1.7679 2.00000 227 -1.7591 2.00000 228 -1.7457 2.00000 229 -1.5668 2.00000 230 -1.5516 2.00000 231 -1.5470 2.00000 232 -1.5383 2.00000 233 -1.4804 2.00000 234 -1.4763 2.00000 235 -1.4280 2.00000 236 -1.3982 2.00000 237 -1.3489 2.00000 238 -1.3104 2.00000 239 -1.2677 2.00000 240 -1.2664 2.00000 241 -1.2241 2.00000 242 -1.2158 2.00000 243 -1.1897 2.00000 244 -1.1884 2.00000 245 -1.1594 2.00000 246 -1.1395 2.00000 247 -1.0840 2.00000 248 -1.0771 2.00000 249 -1.0450 2.00000 250 -1.0188 2.00000 251 -1.0075 2.00000 252 -0.9975 2.00000 253 -0.9563 2.00000 254 -0.9497 2.00000 255 -0.9330 2.00000 256 -0.9189 2.00000 257 -0.9186 2.00000 258 -0.9185 2.00000 259 -0.8950 2.00000 260 -0.8704 2.00000 261 -0.8691 2.00000 262 -0.8680 2.00000 263 -0.8582 2.00000 264 -0.8226 2.00000 265 -0.8223 2.00000 266 -0.7838 2.00000 267 -0.7662 2.00000 268 -0.7345 2.00000 269 -0.7339 2.00000 270 -0.7209 2.00000 271 -0.7171 2.00000 272 -0.6863 2.00000 273 -0.6541 2.00000 274 -0.6521 2.00000 275 -0.6108 2.00000 276 -0.5947 2.00000 277 -0.5575 2.00000 278 -0.4849 2.00000 279 -0.3620 2.00000 280 -0.3591 2.00000 281 5.4720 0.00000 282 5.7218 0.00000 283 5.9492 0.00000 284 5.9876 0.00000 285 6.0517 0.00000 286 6.2265 0.00000 287 6.3556 0.00000 288 6.7186 0.00000 289 7.0044 0.00000 290 7.0119 0.00000 291 7.1567 0.00000 292 7.2200 0.00000 293 7.2304 0.00000 294 7.2847 0.00000 295 7.3360 0.00000 296 7.3878 0.00000 297 7.3932 0.00000 298 7.3952 0.00000 299 7.4596 0.00000 300 7.5830 0.00000 301 7.6210 0.00000 302 7.6689 0.00000 303 7.7563 0.00000 304 7.7719 0.00000 305 7.7898 0.00000 306 7.8609 0.00000 307 7.8915 0.00000 308 7.9023 0.00000 309 7.9107 0.00000 310 7.9800 0.00000 311 8.0122 0.00000 312 8.0506 0.00000 313 8.0778 0.00000 314 8.1158 0.00000 315 8.1443 0.00000 316 8.1500 0.00000 317 8.1537 0.00000 318 8.2277 0.00000 319 8.2386 0.00000 320 8.2650 0.00000 321 8.2956 0.00000 322 8.3378 0.00000 323 8.3630 0.00000 324 8.3809 0.00000 325 8.4184 0.00000 326 8.4371 0.00000 327 8.4592 0.00000 328 8.5516 0.00000 329 8.5635 0.00000 330 8.6137 0.00000 331 8.6286 0.00000 332 8.6750 0.00000 333 8.7149 0.00000 334 8.7616 0.00000 335 8.7664 0.00000 336 8.7857 0.00000 337 8.8063 0.00000 338 8.8672 0.00000 339 8.8782 0.00000 340 8.8953 0.00000 341 8.9093 0.00000 342 8.9257 0.00000 343 8.9513 0.00000 344 9.0413 0.00000 345 9.0504 0.00000 346 9.0990 0.00000 347 9.1812 0.00000 348 9.2105 0.00000 349 9.2138 0.00000 350 9.2272 0.00000 351 9.2582 0.00000 352 9.2728 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.148 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.148 -2.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.730 0.000 -0.000 -16.484 0.000 -0.000 -0.001 -0.001 0.000 -16.733 0.001 0.000 -16.487 0.001 -0.001 -0.001 -0.000 0.001 -16.731 -0.000 0.001 -16.486 0.000 0.000 -16.484 0.000 -0.000 -16.235 0.000 -0.000 -0.001 -0.001 0.000 -16.487 0.001 0.000 -16.237 0.001 -0.001 -0.001 -0.000 0.001 -16.486 -0.000 0.001 -16.236 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.087 0.015 0.000 -0.075 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.385 0.000 0.000 -1.357 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.018 0.087 0.000 3.229 -0.002 0.000 -1.235 0.010 0.000 0.000 0.034 -0.013 -0.005 -0.025 0.015 0.000 -0.002 3.324 0.000 0.010 -1.314 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.357 0.000 0.000 1.341 0.000 0.000 -0.028 -0.008 0.000 0.000 0.000 0.018 -0.075 0.000 -1.235 0.010 0.000 1.250 -0.019 0.000 0.000 -0.027 0.014 0.005 0.025 -0.002 0.000 0.010 -1.314 0.000 -0.019 1.314 0.000 0.000 0.014 0.008 0.011 0.000 0.000 0.035 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2996282 Edisp (eV): -12.70448 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.20762 1160.20762 1160.20762 Ewald -5407.03344 -8318.33973 -7312.00667 0.00000 0.00000 407.64391 Hartree 5840.62023 3877.35475 4326.44057 0.00001 0.00004 270.77910 E(xc) -2509.72809 -2514.26630 -2511.06363 0.00014 0.00002 1.25099 Local -8722.22388 -4056.19607 -5311.07630 0.00176 -0.00004 -653.92026 n-local -688.19468 -696.69830 -688.84573 -0.01465 -0.00016 -1.73843 augment 157.22875 170.32711 156.34905 -0.00172 -0.00008 -0.76754 Kinetic 10182.53034 10392.58888 10193.83590 0.06254 0.00102 -23.66323 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82134 -14.87265 -13.57064 -0.00000 0.00000 0.30684 ------------------------------------------------------------------------------------- Total -0.41449 0.10531 0.27016 0.00000 0.00000 -0.10862 in kB -0.44621 0.11336 0.29084 0.00000 0.00000 -0.11693 external pressure = -0.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.30 direct lattice vectors reciprocal lattice vectors 19.739289528 0.000000000 -0.102755681 0.050684488 -0.062519292 0.004630221 9.869644764 7.997531434 -0.051377840 0.000000000 0.125038583 0.000000000 -0.861658530 0.000000000 9.432103122 0.000552169 0.000000000 0.106071336 length of vectors 19.739556981 12.703268732 9.471379241 0.080616488 0.125038583 0.106072773 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.147E-04 0.501E+02 0.127E+03 0.109E-11 -.507E+02 0.580E+00 0.000E+00 0.503E+00 -.245E-03 -.239E-06 -.625E-03 0.127E+03 -.147E-04 -.501E+02 -.127E+03 -.211E-11 0.507E+02 -.580E+00 0.000E+00 -.503E+00 0.245E-03 0.239E-06 0.625E-03 -.133E+03 -.416E-05 0.581E+02 0.133E+03 0.767E-11 -.583E+02 0.697E+00 -.424E-21 0.202E+00 0.428E-02 0.339E-06 0.212E-02 0.133E+03 0.416E-05 -.581E+02 -.133E+03 -.765E-11 0.583E+02 -.697E+00 0.424E-21 -.202E+00 -.428E-02 -.339E-06 -.212E-02 -.350E+02 -.765E+02 -.647E+02 0.344E+02 0.759E+02 0.653E+02 0.481E+00 0.581E+00 -.464E+00 0.105E-02 0.118E-02 -.127E-02 0.350E+02 -.765E+02 0.647E+02 -.344E+02 0.759E+02 -.653E+02 -.481E+00 0.581E+00 0.464E+00 -.105E-02 0.118E-02 0.127E-02 0.350E+02 0.765E+02 0.647E+02 -.344E+02 -.759E+02 -.653E+02 -.481E+00 -.581E+00 0.464E+00 -.105E-02 -.118E-02 0.127E-02 -.350E+02 0.765E+02 -.647E+02 0.344E+02 -.759E+02 0.653E+02 0.481E+00 -.581E+00 -.464E+00 0.105E-02 -.118E-02 -.127E-02 -.702E-12 -.632E-13 -.211E-11 -.190E-11 -.289E-12 -.397E-11 0.884E-28 0.000E+00 0.101E-27 -.271E-12 -.589E-12 -.591E-12 0.732E-14 0.130E-12 0.207E-13 0.151E-11 -.868E-12 0.206E-12 0.252E-28 0.000E+00 0.000E+00 0.601E-12 0.650E-12 0.140E-11 -.829E-13 -.185E-13 -.441E-13 -.116E-11 0.151E-13 -.749E-12 -.101E-27 0.000E+00 0.000E+00 0.818E-14 0.847E-13 -.681E-12 -.473E-12 -.354E-12 0.188E-11 -.508E-12 0.423E-12 0.250E-12 0.505E-28 0.000E+00 0.000E+00 0.525E-12 0.540E-12 -.368E-12 -.160E+01 0.156E+01 0.373E+01 0.156E+01 -.141E+01 -.417E+01 0.452E-01 -.118E+00 0.440E+00 0.352E-04 0.674E-03 0.323E-03 0.160E+01 0.156E+01 -.373E+01 -.156E+01 -.141E+01 0.417E+01 -.452E-01 -.118E+00 -.440E+00 -.351E-04 0.674E-03 -.323E-03 0.160E+01 -.156E+01 -.373E+01 -.156E+01 0.141E+01 0.417E+01 -.452E-01 0.118E+00 -.440E+00 -.352E-04 -.674E-03 -.323E-03 -.160E+01 -.156E+01 0.373E+01 0.156E+01 0.141E+01 -.417E+01 0.452E-01 0.118E+00 0.440E+00 0.351E-04 -.674E-03 0.323E-03 -.571E+02 -.895E+00 -.292E+01 0.560E+02 -.898E+00 0.374E+01 0.107E+01 0.179E+01 -.832E+00 0.261E-02 0.186E-02 0.198E-03 0.571E+02 -.895E+00 0.292E+01 -.560E+02 -.898E+00 -.374E+01 -.107E+01 0.179E+01 0.832E+00 -.261E-02 0.186E-02 -.198E-03 0.571E+02 0.895E+00 0.292E+01 -.560E+02 0.898E+00 -.374E+01 -.107E+01 -.179E+01 0.832E+00 -.261E-02 -.186E-02 -.198E-03 -.571E+02 0.895E+00 -.292E+01 0.560E+02 0.898E+00 0.374E+01 0.107E+01 -.179E+01 -.832E+00 0.261E-02 -.186E-02 0.198E-03 0.475E+02 0.227E+01 0.998E+01 -.499E+02 -.118E+01 -.977E+01 0.236E+01 -.109E+01 -.219E+00 -.251E-02 0.204E-02 -.102E-02 -.475E+02 0.227E+01 -.998E+01 0.499E+02 -.118E+01 0.977E+01 -.236E+01 -.109E+01 0.219E+00 0.251E-02 0.204E-02 0.102E-02 -.475E+02 -.227E+01 -.998E+01 0.499E+02 0.118E+01 0.977E+01 -.236E+01 0.109E+01 0.219E+00 0.251E-02 -.204E-02 0.102E-02 0.475E+02 -.227E+01 0.998E+01 -.499E+02 0.118E+01 -.977E+01 0.236E+01 0.109E+01 -.219E+00 -.251E-02 -.204E-02 -.102E-02 0.139E+02 -.607E-05 -.548E+02 -.143E+02 0.324E-11 0.550E+02 0.404E+00 0.000E+00 -.217E+00 0.142E-02 0.233E-06 0.399E-02 -.139E+02 0.607E-05 0.548E+02 0.143E+02 -.447E-11 -.550E+02 -.404E+00 0.000E+00 0.217E+00 -.142E-02 -.233E-06 -.399E-02 0.317E+02 -.266E-05 0.742E+02 -.323E+02 0.177E-11 -.747E+02 0.595E+00 0.000E+00 0.596E+00 0.308E-02 0.292E-06 0.211E-02 -.317E+02 0.266E-05 -.742E+02 0.323E+02 -.211E-11 0.747E+02 -.595E+00 0.000E+00 -.596E+00 -.308E-02 -.292E-06 -.211E-02 0.196E+02 -.792E+02 0.293E+02 -.199E+02 0.794E+02 -.297E+02 0.273E+00 -.130E+00 0.332E+00 -.127E-02 0.239E-03 -.633E-03 -.196E+02 -.792E+02 -.293E+02 0.199E+02 0.794E+02 0.297E+02 -.273E+00 -.130E+00 -.332E+00 0.127E-02 0.239E-03 0.633E-03 -.196E+02 0.792E+02 -.293E+02 0.199E+02 -.794E+02 0.297E+02 -.273E+00 0.130E+00 -.332E+00 0.127E-02 -.239E-03 0.633E-03 0.196E+02 0.792E+02 0.293E+02 -.199E+02 -.794E+02 -.297E+02 0.273E+00 0.130E+00 0.332E+00 -.127E-02 -.239E-03 -.633E-03 0.264E+02 -.216E+03 0.968E+02 -.365E+02 0.251E+03 -.116E+03 0.101E+02 -.355E+02 0.196E+02 0.231E-02 -.176E-03 0.210E-02 -.264E+02 -.216E+03 -.968E+02 0.365E+02 0.251E+03 0.116E+03 -.101E+02 -.355E+02 -.196E+02 -.231E-02 -.176E-03 -.210E-02 -.264E+02 0.216E+03 -.968E+02 0.365E+02 -.251E+03 0.116E+03 -.101E+02 0.355E+02 -.196E+02 -.231E-02 0.176E-03 -.210E-02 0.264E+02 0.216E+03 0.968E+02 -.365E+02 -.251E+03 -.116E+03 0.101E+02 0.355E+02 0.196E+02 0.231E-02 0.176E-03 0.210E-02 0.576E+01 0.225E+03 0.114E+03 -.147E+02 -.261E+03 -.136E+03 0.895E+01 0.361E+02 0.219E+02 -.737E-03 -.590E-03 0.161E-02 -.576E+01 0.225E+03 -.114E+03 0.147E+02 -.261E+03 0.136E+03 -.895E+01 0.361E+02 -.219E+02 0.738E-03 -.590E-03 -.161E-02 -.576E+01 -.225E+03 -.114E+03 0.147E+02 0.261E+03 0.136E+03 -.895E+01 -.361E+02 -.219E+02 0.737E-03 0.590E-03 -.161E-02 0.576E+01 -.225E+03 0.114E+03 -.147E+02 0.261E+03 -.136E+03 0.895E+01 -.361E+02 0.219E+02 -.738E-03 0.590E-03 0.161E-02 0.345E+02 0.389E+01 -.236E+03 -.490E+02 -.480E+01 0.278E+03 0.146E+02 0.914E+00 -.415E+02 -.860E-03 0.125E-02 -.136E-03 -.345E+02 0.389E+01 0.236E+03 0.490E+02 -.480E+01 -.278E+03 -.146E+02 0.914E+00 0.415E+02 0.860E-03 0.125E-02 0.136E-03 -.345E+02 -.389E+01 0.236E+03 0.490E+02 0.480E+01 -.278E+03 -.146E+02 -.914E+00 0.415E+02 0.860E-03 -.125E-02 0.136E-03 0.345E+02 -.389E+01 -.236E+03 -.490E+02 0.480E+01 0.278E+03 0.146E+02 -.914E+00 -.415E+02 -.860E-03 -.125E-02 -.136E-03 -.130E+02 -.201E+03 0.106E+03 0.461E+01 0.235E+03 -.123E+03 0.847E+01 -.340E+02 0.176E+02 -.900E-03 0.262E-02 0.747E-03 0.130E+02 -.201E+03 -.106E+03 -.461E+01 0.235E+03 0.123E+03 -.847E+01 -.340E+02 -.176E+02 0.900E-03 0.262E-02 -.747E-03 0.130E+02 0.201E+03 -.106E+03 -.461E+01 -.235E+03 0.123E+03 -.847E+01 0.340E+02 -.176E+02 0.900E-03 -.262E-02 -.747E-03 -.130E+02 0.201E+03 0.106E+03 0.461E+01 -.235E+03 -.123E+03 0.847E+01 0.340E+02 0.176E+02 -.900E-03 -.262E-02 0.747E-03 0.157E+02 0.195E+03 0.108E+03 -.266E+02 -.228E+03 -.125E+03 0.109E+02 0.327E+02 0.176E+02 0.349E-02 0.378E-02 0.342E-02 -.157E+02 0.195E+03 -.108E+03 0.266E+02 -.228E+03 0.125E+03 -.109E+02 0.327E+02 -.176E+02 -.349E-02 0.378E-02 -.342E-02 -.157E+02 -.195E+03 -.108E+03 0.266E+02 0.228E+03 0.125E+03 -.109E+02 -.327E+02 -.176E+02 -.349E-02 -.378E-02 -.342E-02 0.157E+02 -.195E+03 0.108E+03 -.266E+02 0.228E+03 -.125E+03 0.109E+02 -.327E+02 0.176E+02 0.349E-02 -.378E-02 0.342E-02 0.296E+02 -.250E+01 -.218E+03 -.419E+02 0.349E+01 0.257E+03 0.124E+02 -.984E+00 -.387E+02 0.355E-02 0.191E-02 -.929E-03 -.296E+02 -.250E+01 0.218E+03 0.419E+02 0.349E+01 -.257E+03 -.124E+02 -.984E+00 0.387E+02 -.355E-02 0.191E-02 0.929E-03 -.296E+02 0.250E+01 0.218E+03 0.419E+02 -.349E+01 -.257E+03 -.124E+02 0.984E+00 0.387E+02 -.355E-02 -.191E-02 0.929E-03 0.296E+02 0.250E+01 -.218E+03 -.419E+02 -.349E+01 0.257E+03 0.124E+02 0.984E+00 -.387E+02 0.355E-02 -.191E-02 -.929E-03 -.247E+03 -.487E+02 -.106E+02 0.287E+03 0.552E+02 0.144E+02 -.405E+02 -.643E+01 -.380E+01 0.456E-02 0.140E-02 -.277E-03 0.247E+03 -.487E+02 0.106E+02 -.287E+03 0.552E+02 -.144E+02 0.405E+02 -.643E+01 0.380E+01 -.456E-02 0.140E-02 0.277E-03 0.247E+03 0.487E+02 0.106E+02 -.287E+03 -.552E+02 -.144E+02 0.405E+02 0.643E+01 0.380E+01 -.456E-02 -.140E-02 0.277E-03 -.247E+03 0.487E+02 -.106E+02 0.287E+03 -.552E+02 0.144E+02 -.405E+02 0.643E+01 -.380E+01 0.456E-02 -.140E-02 -.277E-03 -.271E+03 0.178E+02 -.622E+00 0.318E+03 -.192E+02 0.140E+01 -.470E+02 0.133E+01 -.813E+00 0.686E-03 0.810E-03 0.141E-02 0.271E+03 0.178E+02 0.622E+00 -.318E+03 -.192E+02 -.140E+01 0.470E+02 0.133E+01 0.813E+00 -.686E-03 0.810E-03 -.141E-02 0.271E+03 -.178E+02 0.622E+00 -.318E+03 0.192E+02 -.140E+01 0.470E+02 -.133E+01 0.813E+00 -.686E-03 -.810E-03 -.141E-02 -.271E+03 -.178E+02 -.622E+00 0.318E+03 0.192E+02 0.140E+01 -.470E+02 -.133E+01 -.813E+00 0.686E-03 -.810E-03 0.141E-02 -.587E+01 -.576E-05 -.116E+03 -.816E+01 -.494E-11 0.829E+02 0.141E+02 0.000E+00 0.328E+02 -.237E-02 -.136E-06 0.422E-02 0.587E+01 0.576E-05 0.116E+03 0.816E+01 -.232E-11 -.829E+02 -.141E+02 0.000E+00 -.328E+02 0.237E-02 0.136E-06 -.422E-02 0.518E+00 0.312E-05 -.108E+03 -.492E+01 0.123E-11 0.747E+02 0.440E+01 0.000E+00 0.329E+02 0.931E-03 -.159E-06 -.804E-03 -.518E+00 -.312E-05 0.108E+03 0.492E+01 -.286E-11 -.747E+02 -.440E+01 0.000E+00 -.329E+02 -.931E-03 0.159E-06 0.804E-03 0.225E+02 0.526E+02 -.210E+00 -.278E+02 -.203E+02 -.943E+01 0.531E+01 -.323E+02 0.967E+01 0.189E-02 0.148E-03 -.129E-02 -.225E+02 0.526E+02 0.210E+00 0.278E+02 -.203E+02 0.943E+01 -.531E+01 -.323E+02 -.967E+01 -.189E-02 0.148E-03 0.129E-02 -.225E+02 -.526E+02 0.210E+00 0.278E+02 0.203E+02 0.943E+01 -.531E+01 0.323E+02 -.967E+01 -.189E-02 -.148E-03 0.129E-02 0.225E+02 -.526E+02 -.210E+00 -.278E+02 0.203E+02 -.943E+01 0.531E+01 0.323E+02 0.967E+01 0.189E-02 -.148E-03 -.129E-02 0.186E+02 -.106E+03 0.148E+03 -.542E+02 0.998E+02 -.166E+03 0.356E+02 0.648E+01 0.178E+02 0.646E-03 0.205E-02 0.185E-02 -.186E+02 -.106E+03 -.148E+03 0.542E+02 0.998E+02 0.166E+03 -.356E+02 0.648E+01 -.178E+02 -.645E-03 0.205E-02 -.185E-02 -.186E+02 0.106E+03 -.148E+03 0.542E+02 -.998E+02 0.166E+03 -.356E+02 -.648E+01 -.178E+02 -.646E-03 -.205E-02 -.185E-02 0.186E+02 0.106E+03 0.148E+03 -.542E+02 -.998E+02 -.166E+03 0.356E+02 -.648E+01 0.178E+02 0.645E-03 -.205E-02 0.185E-02 0.238E+02 0.116E+03 0.816E+02 -.611E+02 -.105E+03 -.797E+02 0.374E+02 -.110E+02 -.190E+01 0.274E-02 0.408E-02 -.755E-02 -.238E+02 0.116E+03 -.816E+02 0.611E+02 -.105E+03 0.797E+02 -.374E+02 -.110E+02 0.190E+01 -.274E-02 0.408E-02 0.755E-02 -.238E+02 -.116E+03 -.816E+02 0.611E+02 0.105E+03 0.797E+02 -.374E+02 0.110E+02 0.190E+01 -.274E-02 -.408E-02 0.755E-02 0.238E+02 -.116E+03 0.816E+02 -.611E+02 0.105E+03 -.797E+02 0.374E+02 0.110E+02 -.190E+01 0.274E-02 -.408E-02 -.755E-02 -.186E+02 0.346E+02 -.285E+02 0.397E+02 -.126E+02 0.413E+02 -.211E+02 -.220E+02 -.128E+02 0.135E-02 0.449E-03 0.108E-02 0.186E+02 0.346E+02 0.285E+02 -.397E+02 -.126E+02 -.413E+02 0.211E+02 -.220E+02 0.128E+02 -.135E-02 0.449E-03 -.108E-02 0.186E+02 -.346E+02 0.285E+02 -.397E+02 0.126E+02 -.413E+02 0.211E+02 0.220E+02 0.128E+02 -.135E-02 -.449E-03 -.108E-02 -.186E+02 -.346E+02 -.285E+02 0.397E+02 0.126E+02 0.413E+02 -.211E+02 0.220E+02 -.128E+02 0.135E-02 -.449E-03 0.108E-02 0.329E+02 0.104E-04 -.497E+02 -.611E+02 0.490E-12 0.268E+02 0.281E+02 0.271E-19 0.228E+02 0.313E-02 -.140E-06 -.580E-02 -.329E+02 -.104E-04 0.497E+02 0.611E+02 -.132E-11 -.268E+02 -.281E+02 -.271E-19 -.228E+02 -.313E-02 0.140E-06 0.580E-02 -.721E+02 0.303E-05 -.362E+02 0.799E+02 -.452E-12 0.377E+02 -.784E+01 0.000E+00 -.144E+01 0.757E-03 -.269E-07 0.537E-03 0.721E+02 -.303E-05 0.362E+02 -.799E+02 -.817E-12 -.377E+02 0.784E+01 0.000E+00 0.144E+01 -.757E-03 0.269E-07 -.537E-03 0.319E+02 -.121E-05 -.915E+02 -.359E+02 -.519E-12 0.989E+02 0.401E+01 0.000E+00 -.745E+01 0.118E-03 -.361E-08 0.378E-03 -.319E+02 0.121E-05 0.915E+02 0.359E+02 -.415E-13 -.989E+02 -.401E+01 0.000E+00 0.745E+01 -.118E-03 0.361E-08 -.378E-03 -.533E+02 0.267E-05 -.381E+02 0.601E+02 0.285E-12 0.409E+02 -.678E+01 0.000E+00 -.278E+01 -.105E-03 -.277E-07 -.265E-03 0.533E+02 -.267E-05 0.381E+02 -.601E+02 -.545E-12 -.409E+02 0.678E+01 0.000E+00 0.278E+01 0.105E-03 0.277E-07 0.265E-03 0.478E+02 0.974E-06 -.891E+02 -.530E+02 0.168E-12 0.959E+02 0.515E+01 0.847E-21 -.667E+01 0.148E-03 -.166E-07 -.262E-03 -.478E+02 -.974E-06 0.891E+02 0.530E+02 -.410E-12 -.959E+02 -.515E+01 -.847E-21 0.667E+01 -.148E-03 0.166E-07 0.262E-03 -.362E+02 0.275E+02 -.480E+02 0.406E+02 -.295E+02 0.531E+02 -.440E+01 0.195E+01 -.511E+01 0.216E-03 -.504E-04 -.238E-03 0.362E+02 0.275E+02 0.480E+02 -.406E+02 -.295E+02 -.531E+02 0.440E+01 0.195E+01 0.511E+01 -.216E-03 -.504E-04 0.238E-03 0.362E+02 -.275E+02 0.480E+02 -.406E+02 0.295E+02 -.531E+02 0.440E+01 -.195E+01 0.511E+01 -.216E-03 0.504E-04 0.238E-03 -.362E+02 -.275E+02 -.480E+02 0.406E+02 0.295E+02 0.531E+02 -.440E+01 -.195E+01 -.511E+01 0.216E-03 0.504E-04 -.238E-03 0.400E+02 0.656E+02 0.200E+02 -.441E+02 -.717E+02 -.219E+02 0.412E+01 0.612E+01 0.192E+01 0.306E-03 -.830E-04 -.169E-03 -.400E+02 0.656E+02 -.200E+02 0.441E+02 -.717E+02 0.219E+02 -.412E+01 0.612E+01 -.192E+01 -.306E-03 -.830E-04 0.169E-03 -.400E+02 -.656E+02 -.200E+02 0.441E+02 0.717E+02 0.219E+02 -.412E+01 -.612E+01 -.192E+01 -.306E-03 0.830E-04 0.169E-03 0.400E+02 -.656E+02 0.200E+02 -.441E+02 0.717E+02 -.219E+02 0.412E+01 -.612E+01 0.192E+01 0.306E-03 0.830E-04 -.169E-03 -.622E+02 -.180E+02 0.465E+02 0.691E+02 0.176E+02 -.501E+02 -.693E+01 0.420E+00 0.367E+01 0.337E-03 0.338E-03 0.101E-04 0.622E+02 -.180E+02 -.465E+02 -.691E+02 0.176E+02 0.501E+02 0.693E+01 0.420E+00 -.367E+01 -.337E-03 0.338E-03 -.101E-04 0.622E+02 0.180E+02 -.465E+02 -.691E+02 -.176E+02 0.501E+02 0.693E+01 -.420E+00 -.367E+01 -.337E-03 -.338E-03 -.101E-04 -.622E+02 0.180E+02 0.465E+02 0.691E+02 -.176E+02 -.501E+02 -.693E+01 -.420E+00 0.367E+01 0.337E-03 -.338E-03 0.101E-04 -.205E+02 -.458E+02 -.241E+02 0.219E+02 0.493E+02 0.309E+02 -.142E+01 -.358E+01 -.683E+01 0.880E-04 0.371E-03 0.178E-03 0.205E+02 -.458E+02 0.241E+02 -.219E+02 0.493E+02 -.309E+02 0.142E+01 -.358E+01 0.683E+01 -.880E-04 0.371E-03 -.178E-03 0.205E+02 0.458E+02 0.241E+02 -.219E+02 -.493E+02 -.309E+02 0.142E+01 0.358E+01 0.683E+01 -.880E-04 -.371E-03 -.178E-03 -.205E+02 0.458E+02 -.241E+02 0.219E+02 -.493E+02 0.309E+02 -.142E+01 0.358E+01 -.683E+01 0.880E-04 -.371E-03 0.178E-03 -.473E+02 0.223E+02 0.644E+02 0.521E+02 -.216E+02 -.712E+02 -.486E+01 -.693E+00 0.676E+01 0.136E-03 0.130E-03 -.117E-03 0.473E+02 0.223E+02 -.644E+02 -.521E+02 -.216E+02 0.712E+02 0.486E+01 -.693E+00 -.676E+01 -.136E-03 0.130E-03 0.117E-03 0.473E+02 -.223E+02 -.644E+02 -.521E+02 0.216E+02 0.712E+02 0.486E+01 0.693E+00 -.676E+01 -.136E-03 -.130E-03 0.117E-03 -.473E+02 -.223E+02 0.644E+02 0.521E+02 0.216E+02 -.712E+02 -.486E+01 0.693E+00 0.676E+01 0.136E-03 -.130E-03 -.117E-03 -.381E+02 0.565E+02 -.236E+02 0.418E+02 -.613E+02 0.292E+02 -.363E+01 0.472E+01 -.560E+01 0.514E-03 0.384E-06 -.360E-03 0.381E+02 0.565E+02 0.236E+02 -.418E+02 -.613E+02 -.292E+02 0.363E+01 0.472E+01 0.560E+01 -.514E-03 0.304E-06 0.360E-03 0.381E+02 -.565E+02 0.236E+02 -.418E+02 0.613E+02 -.292E+02 0.363E+01 -.472E+01 0.560E+01 -.514E-03 -.384E-06 0.360E-03 -.381E+02 -.565E+02 -.236E+02 0.418E+02 0.613E+02 0.292E+02 -.363E+01 -.472E+01 -.560E+01 0.514E-03 -.304E-06 -.360E-03 -.237E+01 0.800E+02 -.347E+01 0.304E+01 -.877E+02 0.292E+01 -.692E+00 0.764E+01 0.539E+00 0.373E-03 -.146E-03 0.250E-03 0.237E+01 0.800E+02 0.347E+01 -.304E+01 -.877E+02 -.292E+01 0.692E+00 0.764E+01 -.539E+00 -.373E-03 -.146E-03 -.250E-03 0.237E+01 -.800E+02 0.347E+01 -.304E+01 0.877E+02 -.292E+01 0.692E+00 -.764E+01 -.539E+00 -.373E-03 0.146E-03 -.250E-03 -.237E+01 -.800E+02 -.347E+01 0.304E+01 0.877E+02 0.292E+01 -.692E+00 -.764E+01 0.539E+00 0.373E-03 0.146E-03 0.250E-03 0.448E+02 -.104E+02 0.214E+02 -.515E+02 0.121E+02 -.252E+02 0.667E+01 -.175E+01 0.383E+01 0.427E-03 0.104E-03 0.236E-03 -.448E+02 -.104E+02 -.214E+02 0.515E+02 0.121E+02 0.252E+02 -.667E+01 -.175E+01 -.383E+01 -.427E-03 0.104E-03 -.236E-03 -.448E+02 0.104E+02 -.214E+02 0.515E+02 -.121E+02 0.252E+02 -.667E+01 0.175E+01 -.383E+01 -.427E-03 -.104E-03 -.236E-03 0.448E+02 0.104E+02 0.214E+02 -.515E+02 -.121E+02 -.252E+02 0.667E+01 0.175E+01 0.383E+01 0.427E-03 -.104E-03 0.236E-03 -.592E+02 -.152E-05 0.158E+02 0.663E+02 -.172E-12 -.183E+02 -.704E+01 0.000E+00 0.243E+01 -.255E-03 -.316E-07 -.332E-03 0.592E+02 0.152E-05 -.158E+02 -.663E+02 0.681E-13 0.183E+02 0.704E+01 0.000E+00 -.243E+01 0.255E-03 0.316E-07 0.332E-03 0.134E+02 0.882E-07 -.793E+02 -.139E+02 0.408E-12 0.874E+02 0.440E+00 0.000E+00 -.810E+01 0.830E-05 -.302E-07 0.151E-03 -.134E+02 -.882E-07 0.793E+02 0.139E+02 0.120E-12 -.874E+02 -.440E+00 0.000E+00 0.810E+01 -.830E-05 0.302E-07 -.151E-03 ----------------------------------------------------------------------------------------------- -.127E-09 -.194E-09 -.232E-09 -.531E-12 -.318E-12 -.199E-12 0.152E-13 0.213E-13 -.355E-14 0.128E-11 0.126E-10 0.362E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37956 0.00000 3.89244 -0.000908 0.000000 0.000736 5.49807 0.00000 5.43691 0.000908 0.000000 -0.000736 2.97467 0.00000 8.76956 -0.000935 0.000000 -0.000468 15.90296 0.00000 0.55979 0.000935 0.000000 0.000468 22.86777 4.95069 7.81802 -0.001055 -0.001165 0.002998 15.74915 4.95069 1.40857 0.001055 -0.001165 -0.002998 5.87950 3.04684 1.45995 0.001055 0.001165 -0.002998 12.99813 3.04684 7.86940 -0.001055 0.001165 0.002998 9.43882 0.00000 4.66467 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50399 3.99877 4.69036 -0.000000 0.000000 0.000000 14.37364 3.99877 4.63898 -0.000000 0.000000 0.000000 19.55758 4.00510 2.20818 0.003021 -0.002938 0.009389 19.05934 4.00510 7.01841 -0.003021 -0.002938 -0.009389 9.18969 3.99243 7.06979 -0.003021 0.002938 -0.009389 9.68794 3.99243 2.25956 0.003021 0.002938 0.009389 21.19697 5.28154 4.76321 -0.039528 -0.021842 0.002305 17.41995 5.28154 4.46338 0.039528 -0.021842 -0.002305 7.55030 2.71600 4.51476 0.039528 0.021842 -0.002305 11.32733 2.71600 4.81459 -0.039528 0.021842 0.002305 16.94575 2.72829 9.22697 0.004304 -0.003901 -0.012148 21.67117 2.72829 -0.00038 -0.004304 -0.003901 0.012148 11.80153 5.26924 0.05100 -0.004304 0.003901 0.012148 7.07610 5.26924 9.27835 0.004304 0.003901 -0.012148 3.85996 0.00000 2.55215 -0.001290 0.000000 0.007196 15.01767 0.00000 6.77720 0.001290 0.000000 -0.007196 2.23358 0.00000 5.72277 -0.001027 0.000000 0.009735 16.64405 0.00000 3.60658 0.001027 0.000000 -0.009735 23.23913 6.21330 1.15923 -0.001705 0.002085 0.000074 15.37780 6.21330 8.06736 0.001705 0.002085 -0.000074 5.50815 1.78423 8.11874 0.001705 -0.002085 -0.000074 13.36948 1.78423 1.21061 -0.001705 -0.002085 0.000074 20.33755 3.85167 8.57944 0.011663 0.001113 0.000584 18.27937 3.85167 0.64716 -0.011663 0.001113 -0.000584 8.40972 4.14586 0.69853 -0.011663 -0.001113 -0.000584 10.46791 4.14586 8.63081 0.011663 -0.001113 0.000584 20.78192 4.15538 3.89547 0.012024 -0.005580 -0.026668 17.83500 4.15538 5.33112 -0.012024 -0.005580 0.026668 7.96535 3.84215 5.38250 -0.012024 0.005580 0.026668 10.91228 3.84215 3.94685 0.012024 0.005580 -0.026668 20.61587 5.12068 6.10818 0.013042 0.014139 0.026375 18.00105 5.12068 3.11842 -0.013042 0.014139 -0.026375 8.13141 2.87685 3.16979 -0.013042 -0.014139 -0.026375 10.74622 2.87685 6.15955 0.013042 -0.014139 0.026375 20.75334 6.57984 4.14846 0.018976 0.006017 -0.001400 17.86358 6.57984 5.07813 -0.018976 0.006017 0.001400 7.99394 1.41769 5.12951 -0.018976 -0.006017 0.001400 10.88369 1.41769 4.19984 0.018976 -0.006017 -0.001400 20.29236 1.43704 8.85550 0.015265 0.000616 -0.007847 18.32456 1.43704 0.37110 -0.015265 0.000616 0.007847 8.45492 6.56049 0.42247 -0.015265 -0.000616 0.007847 10.42271 6.56049 8.90687 0.015265 -0.000616 -0.007847 21.14055 2.92319 1.38311 0.004821 0.004424 0.001581 17.47637 2.92319 7.84348 -0.004821 0.004424 -0.001581 7.60673 5.07434 7.89486 -0.004821 -0.004424 -0.001581 11.27090 5.07434 1.43449 0.004821 -0.004424 0.001581 22.68330 5.35158 4.86418 -0.011844 0.013816 -0.000884 15.93363 5.35158 4.36241 0.011844 0.013816 0.000884 6.06398 2.64595 4.41379 0.011844 -0.013816 0.000884 12.81365 2.64595 4.91556 -0.011844 -0.013816 -0.000884 3.40268 2.68230 0.11711 -0.022714 0.002643 -0.005331 15.47495 2.68230 9.21224 0.022714 0.002643 0.005331 25.34460 5.31523 9.16086 0.022714 -0.002643 0.005331 13.27232 5.31523 0.06573 -0.022714 -0.002643 -0.005331 0.69984 0.00000 1.95965 0.030928 0.000000 0.006052 18.17780 0.00000 7.36970 -0.030928 0.000000 -0.006052 9.97308 0.00000 6.62019 -0.000897 0.000000 -0.002745 8.90455 0.00000 2.70916 0.000897 0.000000 0.002745 3.60642 2.74733 6.07979 0.000261 0.001545 0.000426 15.27121 2.74733 3.24955 -0.000261 0.001545 -0.000426 25.14086 5.25020 3.19818 -0.000261 -0.001545 -0.000426 13.47606 5.25020 6.02842 0.000261 -0.001545 0.000426 20.26153 5.81986 1.51895 0.006738 0.002997 0.006019 18.35539 5.81986 7.70765 -0.006738 0.002997 -0.006019 8.48574 2.17767 7.75902 -0.006738 -0.002997 -0.006019 10.39189 2.17767 1.57032 0.006738 -0.002997 0.006019 19.74691 2.25749 6.12664 0.007514 -0.001111 0.001597 18.87001 2.25749 3.09995 -0.007514 -0.001111 -0.001597 9.00036 5.74005 3.15133 -0.007514 0.001111 -0.001597 9.87727 5.74005 6.17802 0.007514 0.001111 0.001597 3.59182 2.98324 3.17249 -0.002035 -0.002250 -0.002298 15.28581 2.98324 6.15686 0.002035 -0.002250 0.002298 25.15545 5.01429 6.10548 0.002035 0.002250 0.002298 13.46147 5.01429 3.12111 -0.002035 0.002250 -0.002298 12.24392 0.00000 7.88681 0.003589 0.000000 -0.009732 6.63371 0.00000 1.44253 -0.003589 0.000000 0.009732 1.66483 0.00000 2.15443 -0.035302 0.000000 -0.002824 17.21280 0.00000 7.17492 0.035302 0.000000 0.002824 0.24989 0.00000 2.82070 -0.007645 0.000000 0.004428 18.62774 0.00000 6.50865 0.007645 0.000000 -0.004428 10.89211 0.00000 7.01360 0.003113 0.000000 0.009043 7.98552 0.00000 2.31575 -0.003113 0.000000 -0.009043 9.38303 0.00000 7.39236 0.005731 0.000000 0.001867 9.49460 0.00000 1.93698 -0.005731 0.000000 -0.001867 4.23225 2.44490 6.80789 0.001803 -0.000884 -0.003222 14.64539 2.44490 2.52146 -0.001803 -0.000884 0.003222 24.51503 5.55263 2.47008 -0.001803 0.000884 0.003222 14.10189 5.55263 6.75651 0.001803 0.000884 -0.003222 3.08349 1.93879 5.83956 0.000523 0.002801 0.003973 15.79414 1.93879 3.48978 -0.000523 0.002801 -0.003973 25.66379 6.05875 3.43840 -0.000523 -0.002801 -0.003973 12.95313 6.05875 5.78819 0.000523 -0.002801 0.003973 21.14504 5.77012 1.07833 -0.001522 0.000231 0.000055 17.47188 5.77012 8.14827 0.001522 0.000231 -0.000055 7.60223 2.22741 8.19964 0.001522 -0.000231 -0.000055 11.27540 2.22741 1.12970 -0.001522 -0.000231 0.000055 20.46266 6.26781 2.37732 -0.002249 -0.001376 -0.002528 18.15426 6.26781 6.84927 0.002249 -0.001376 0.002528 8.28462 1.72972 6.90065 0.002249 0.001376 0.002528 10.59301 1.72972 2.42870 -0.002249 0.001376 -0.002528 20.33536 2.33067 5.35085 -0.004767 0.014413 -0.006905 18.28157 2.33067 3.87574 0.004767 0.014413 0.006905 8.41192 5.66686 3.92712 0.004767 -0.014413 0.006905 10.46571 5.66686 5.40223 -0.004767 -0.014413 -0.006905 20.20415 1.69167 6.78588 0.004969 0.001418 -0.015885 18.41277 1.69167 2.44071 -0.004969 0.001418 0.015885 8.54312 6.30586 2.49209 -0.004969 -0.001418 0.015885 10.33451 6.30586 6.83726 0.004969 -0.001418 -0.015885 3.67325 1.99936 3.09701 0.000532 0.007669 0.000921 15.20438 1.99936 6.23234 -0.000532 0.007669 -0.000921 25.07402 5.99817 6.18096 -0.000532 -0.007669 -0.000921 13.54290 5.99817 3.04563 0.000532 -0.007669 0.000921 22.49302 3.19040 2.58732 0.001193 -0.000970 0.001157 16.12390 3.19040 6.63927 -0.001193 -0.000970 -0.001157 6.25426 4.80713 6.69065 -0.001193 0.000970 -0.001157 12.62337 4.80713 2.63870 0.001193 0.000970 0.001157 13.19220 0.00000 7.59098 0.005609 0.000000 -0.007992 5.68543 0.00000 1.73837 -0.005609 0.000000 0.007992 12.21789 0.00000 8.86810 0.002709 0.000000 0.004593 6.65974 0.00000 0.46125 -0.002709 0.000000 -0.004593 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2228543025 eV energy without entropy= -689.2228543025 energy(sigma->0) = -689.22285430 d Force = 0.4896611E-03[ 0.164E-03, 0.816E-03] d Energy = 0.4780334E-03 0.116E-04 d Force =-0.4306449E+00[-0.432E+00,-0.429E+00] d Ewald =-0.1141390E+01 0.711E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.3229869E-03 (-0.1165471E-02) number of electron 559.9999949 magnetization augmentation part 35.1130518 magnetization free energy = -0.676518697558E+03 energy without entropy= -0.676518697558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2121018E-04 (-0.2700626E-04) number of electron 559.9999949 magnetization augmentation part 35.1123144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9699 0.9699 free energy = -0.676518718768E+03 energy without entropy= -0.676518718768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1771026E-05 (-0.5401532E-06) number of electron 559.9999949 magnetization augmentation part 35.1123144 magnetization free energy = -0.676518716997E+03 energy without entropy= -0.676518716997E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2793 2 -35.2793 3 -34.8994 4 -34.8994 5 -34.8105 6 -34.8105 7 -34.8105 8 -34.8105 9 -38.9058 10 -38.9262 11 -38.8422 12 -38.8422 13 -38.8299 14 -38.8299 15 -38.8299 16 -38.8299 17 -95.0245 18 -95.0245 19 -95.0245 20 -95.0245 21 -94.6825 22 -94.6825 23 -94.6825 24 -94.6825 25 -93.7625 26 -93.7625 27 -93.2245 28 -93.2245 29 -93.0971 30 -93.0971 31 -93.0971 32 -93.0971 33 -74.2684 34 -74.2684 35 -74.2684 36 -74.2684 37 -74.5420 38 -74.5420 39 -74.5420 40 -74.5420 41 -74.4922 42 -74.4922 43 -74.4922 44 -74.4922 45 -74.7086 46 -74.7086 47 -74.7086 48 -74.7086 49 -74.3896 50 -74.3896 51 -74.3896 52 -74.3896 53 -74.3523 54 -74.3523 55 -74.3523 56 -74.3523 57 -74.6172 58 -74.6172 59 -74.6172 60 -74.6172 61 -74.0219 62 -74.0219 63 -74.0219 64 -74.0219 65 -75.0148 66 -75.0148 67 -74.6963 68 -74.6963 69 -74.9395 70 -74.9395 71 -74.9395 72 -74.9395 73 -74.6921 74 -74.6921 75 -74.6921 76 -74.6921 77 -75.2663 78 -75.2663 79 -75.2663 80 -75.2663 81 -74.9355 82 -74.9355 83 -74.9355 84 -74.9355 85 -74.9355 86 -74.9355 87 -38.5059 88 -38.5059 89 -38.9400 90 -38.9400 91 -37.8404 92 -37.8404 93 -38.7736 94 -38.7736 95 -38.0731 96 -38.0732 97 -38.0731 98 -38.0732 99 -38.4034 100 -38.4035 101 -38.4034 102 -38.4035 103 -38.0886 104 -38.0886 105 -38.0886 106 -38.0886 107 -38.3089 108 -38.3089 109 -38.3089 110 -38.3089 111 -38.9427 112 -38.9426 113 -38.9427 114 -38.9426 115 -38.7850 116 -38.7850 117 -38.7850 118 -38.7850 119 -38.4271 120 -38.4271 121 -38.4271 122 -38.4271 123 -38.2300 124 -38.2300 125 -38.2300 126 -38.2300 127 -38.4283 128 -38.4283 129 -38.5792 130 -38.5792 E-fermi : -0.0518 XC(G=0): -8.6665 alpha+bet : -7.9158 Fermi energy: -0.0518285491 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0032 2.00000 2 -28.0032 2.00000 3 -27.6427 2.00000 4 -27.6426 2.00000 5 -27.5485 2.00000 6 -27.5484 2.00000 7 -27.5421 2.00000 8 -27.5421 2.00000 9 -23.4799 2.00000 10 -23.4703 2.00000 11 -23.4108 2.00000 12 -23.4075 2.00000 13 -23.1108 2.00000 14 -23.1053 2.00000 15 -23.0515 2.00000 16 -23.0467 2.00000 17 -20.0206 2.00000 18 -19.9914 2.00000 19 -19.9479 2.00000 20 -19.9134 2.00000 21 -19.7901 2.00000 22 -19.7683 2.00000 23 -19.7330 2.00000 24 -19.7300 2.00000 25 -19.6831 2.00000 26 -19.6570 2.00000 27 -19.6273 2.00000 28 -19.6250 2.00000 29 -19.5587 2.00000 30 -19.5507 2.00000 31 -19.5427 2.00000 32 -19.5342 2.00000 33 -19.5334 2.00000 34 -19.4984 2.00000 35 -19.4941 2.00000 36 -19.4839 2.00000 37 -19.3141 2.00000 38 -19.2854 2.00000 39 -19.2366 2.00000 40 -19.2356 2.00000 41 -19.2231 2.00000 42 -19.2175 2.00000 43 -19.1872 2.00000 44 -19.1818 2.00000 45 -19.1786 2.00000 46 -19.1738 2.00000 47 -19.1291 2.00000 48 -19.1141 2.00000 49 -19.0973 2.00000 50 -19.0638 2.00000 51 -18.9549 2.00000 52 -18.9154 2.00000 53 -18.9146 2.00000 54 -18.9057 2.00000 55 -18.8729 2.00000 56 -18.8563 2.00000 57 -18.8534 2.00000 58 -18.8510 2.00000 59 -18.8135 2.00000 60 -18.7950 2.00000 61 -18.7586 2.00000 62 -18.7356 2.00000 63 -13.4391 2.00000 64 -13.4377 2.00000 65 -12.8783 2.00000 66 -12.8725 2.00000 67 -12.8167 2.00000 68 -12.8135 2.00000 69 -12.7358 2.00000 70 -12.7334 2.00000 71 -11.5154 2.00000 72 -11.5153 2.00000 73 -11.5087 2.00000 74 -11.5064 2.00000 75 -11.4766 2.00000 76 -11.4766 2.00000 77 -11.1822 2.00000 78 -11.1772 2.00000 79 -11.1569 2.00000 80 -11.1515 2.00000 81 -11.1508 2.00000 82 -11.1463 2.00000 83 -11.1268 2.00000 84 -11.1233 2.00000 85 -11.0980 2.00000 86 -11.0943 2.00000 87 -11.0690 2.00000 88 -11.0649 2.00000 89 -11.0456 2.00000 90 -11.0412 2.00000 91 -11.0392 2.00000 92 -11.0392 2.00000 93 -11.0295 2.00000 94 -11.0276 2.00000 95 -9.4930 2.00000 96 -9.3148 2.00000 97 -9.2837 2.00000 98 -9.1080 2.00000 99 -9.0571 2.00000 100 -8.8157 2.00000 101 -8.8095 2.00000 102 -8.6630 2.00000 103 -8.0885 2.00000 104 -7.9377 2.00000 105 -7.8497 2.00000 106 -7.7168 2.00000 107 -7.6901 2.00000 108 -7.6845 2.00000 109 -7.6541 2.00000 110 -7.6206 2.00000 111 -7.5905 2.00000 112 -7.5166 2.00000 113 -7.4791 2.00000 114 -7.4591 2.00000 115 -7.4409 2.00000 116 -7.4253 2.00000 117 -7.4037 2.00000 118 -7.3395 2.00000 119 -7.3315 2.00000 120 -7.3013 2.00000 121 -7.2530 2.00000 122 -7.1851 2.00000 123 -7.1678 2.00000 124 -7.0659 2.00000 125 -7.0269 2.00000 126 -6.9705 2.00000 127 -6.9647 2.00000 128 -6.8564 2.00000 129 -6.7936 2.00000 130 -6.7401 2.00000 131 -6.6559 2.00000 132 -6.6504 2.00000 133 -6.6391 2.00000 134 -6.6001 2.00000 135 -6.5657 2.00000 136 -6.5276 2.00000 137 -6.3772 2.00000 138 -6.3772 2.00000 139 -6.3327 2.00000 140 -6.2412 2.00000 141 -6.2171 2.00000 142 -6.1936 2.00000 143 -6.0958 2.00000 144 -6.0855 2.00000 145 -5.9365 2.00000 146 -5.9358 2.00000 147 -5.7488 2.00000 148 -5.7061 2.00000 149 -5.3569 2.00000 150 -5.3185 2.00000 151 -5.1846 2.00000 152 -5.1635 2.00000 153 -4.9469 2.00000 154 -4.8632 2.00000 155 -4.8621 2.00000 156 -4.8466 2.00000 157 -4.7720 2.00000 158 -4.6920 2.00000 159 -4.6413 2.00000 160 -4.5916 2.00000 161 -4.5849 2.00000 162 -4.5385 2.00000 163 -4.4484 2.00000 164 -4.4349 2.00000 165 -4.3379 2.00000 166 -4.3042 2.00000 167 -4.1437 2.00000 168 -4.1297 2.00000 169 -3.8331 2.00000 170 -3.7523 2.00000 171 -3.7377 2.00000 172 -3.7128 2.00000 173 -3.6551 2.00000 174 -3.6153 2.00000 175 -3.5434 2.00000 176 -3.4984 2.00000 177 -3.4850 2.00000 178 -3.4512 2.00000 179 -3.4269 2.00000 180 -3.3642 2.00000 181 -3.2755 2.00000 182 -3.2704 2.00000 183 -3.2425 2.00000 184 -3.2314 2.00000 185 -3.2185 2.00000 186 -3.1915 2.00000 187 -3.1868 2.00000 188 -3.1483 2.00000 189 -3.1306 2.00000 190 -3.1020 2.00000 191 -3.0730 2.00000 192 -2.9984 2.00000 193 -2.9851 2.00000 194 -2.9786 2.00000 195 -2.9095 2.00000 196 -2.8646 2.00000 197 -2.8327 2.00000 198 -2.8258 2.00000 199 -2.8209 2.00000 200 -2.7584 2.00000 201 -2.7436 2.00000 202 -2.6960 2.00000 203 -2.5811 2.00000 204 -2.5651 2.00000 205 -2.5549 2.00000 206 -2.5247 2.00000 207 -2.5185 2.00000 208 -2.5001 2.00000 209 -2.4022 2.00000 210 -2.3802 2.00000 211 -2.3267 2.00000 212 -2.2979 2.00000 213 -2.2711 2.00000 214 -2.2446 2.00000 215 -2.2313 2.00000 216 -2.2262 2.00000 217 -2.1552 2.00000 218 -2.1304 2.00000 219 -2.0814 2.00000 220 -2.0169 2.00000 221 -1.9643 2.00000 222 -1.9566 2.00000 223 -1.9105 2.00000 224 -1.7750 2.00000 225 -1.7744 2.00000 226 -1.7519 2.00000 227 -1.7422 2.00000 228 -1.7044 2.00000 229 -1.5954 2.00000 230 -1.5835 2.00000 231 -1.5566 2.00000 232 -1.5429 2.00000 233 -1.5103 2.00000 234 -1.4977 2.00000 235 -1.4079 2.00000 236 -1.3877 2.00000 237 -1.3416 2.00000 238 -1.2839 2.00000 239 -1.2701 2.00000 240 -1.2382 2.00000 241 -1.2166 2.00000 242 -1.2006 2.00000 243 -1.1983 2.00000 244 -1.1981 2.00000 245 -1.1492 2.00000 246 -1.1036 2.00000 247 -1.0971 2.00000 248 -1.0713 2.00000 249 -1.0650 2.00000 250 -1.0523 2.00000 251 -1.0417 2.00000 252 -0.9810 2.00000 253 -0.9747 2.00000 254 -0.9590 2.00000 255 -0.9488 2.00000 256 -0.9245 2.00000 257 -0.9152 2.00000 258 -0.8885 2.00000 259 -0.8791 2.00000 260 -0.8679 2.00000 261 -0.8567 2.00000 262 -0.8559 2.00000 263 -0.8456 2.00000 264 -0.8265 2.00000 265 -0.8157 2.00000 266 -0.8132 2.00000 267 -0.7484 2.00000 268 -0.7310 2.00000 269 -0.7125 2.00000 270 -0.7067 2.00000 271 -0.6656 2.00000 272 -0.6520 2.00000 273 -0.6489 2.00000 274 -0.6479 2.00000 275 -0.5733 2.00000 276 -0.5568 2.00000 277 -0.5388 2.00000 278 -0.5353 2.00000 279 -0.3685 2.00000 280 -0.3524 2.00000 281 4.6527 0.00000 282 5.7828 0.00000 283 5.9997 0.00000 284 6.2882 0.00000 285 6.3986 0.00000 286 6.5932 0.00000 287 6.6284 0.00000 288 6.7226 0.00000 289 6.8792 0.00000 290 6.9289 0.00000 291 7.0799 0.00000 292 7.1423 0.00000 293 7.1470 0.00000 294 7.2148 0.00000 295 7.3148 0.00000 296 7.3187 0.00000 297 7.3797 0.00000 298 7.4080 0.00000 299 7.6204 0.00000 300 7.6656 0.00000 301 7.6683 0.00000 302 7.6997 0.00000 303 7.7664 0.00000 304 7.7814 0.00000 305 7.7838 0.00000 306 7.8117 0.00000 307 7.8307 0.00000 308 7.9053 0.00000 309 7.9348 0.00000 310 7.9902 0.00000 311 8.0062 0.00000 312 8.0265 0.00000 313 8.0300 0.00000 314 8.0820 0.00000 315 8.1344 0.00000 316 8.1487 0.00000 317 8.1534 0.00000 318 8.1684 0.00000 319 8.2213 0.00000 320 8.2639 0.00000 321 8.2767 0.00000 322 8.2792 0.00000 323 8.3327 0.00000 324 8.4203 0.00000 325 8.4241 0.00000 326 8.4263 0.00000 327 8.4734 0.00000 328 8.4870 0.00000 329 8.5242 0.00000 330 8.6036 0.00000 331 8.6607 0.00000 332 8.6783 0.00000 333 8.6823 0.00000 334 8.6867 0.00000 335 8.7428 0.00000 336 8.7647 0.00000 337 8.7981 0.00000 338 8.8018 0.00000 339 8.9187 0.00000 340 8.9302 0.00000 341 8.9434 0.00000 342 8.9643 0.00000 343 8.9874 0.00000 344 9.0033 0.00000 345 9.0377 0.00000 346 9.0505 0.00000 347 9.1202 0.00000 348 9.1561 0.00000 349 9.1755 0.00000 350 9.1996 0.00000 351 9.2432 0.00000 352 9.2631 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0032 2.00000 2 -28.0032 2.00000 3 -27.6426 2.00000 4 -27.6426 2.00000 5 -27.5485 2.00000 6 -27.5485 2.00000 7 -27.5421 2.00000 8 -27.5421 2.00000 9 -23.4791 2.00000 10 -23.4711 2.00000 11 -23.4116 2.00000 12 -23.4067 2.00000 13 -23.1114 2.00000 14 -23.1048 2.00000 15 -23.0510 2.00000 16 -23.0473 2.00000 17 -20.0204 2.00000 18 -19.9918 2.00000 19 -19.9475 2.00000 20 -19.9142 2.00000 21 -19.7882 2.00000 22 -19.7677 2.00000 23 -19.7335 2.00000 24 -19.7318 2.00000 25 -19.6832 2.00000 26 -19.6552 2.00000 27 -19.6277 2.00000 28 -19.6274 2.00000 29 -19.5573 2.00000 30 -19.5525 2.00000 31 -19.5467 2.00000 32 -19.5348 2.00000 33 -19.5275 2.00000 34 -19.5004 2.00000 35 -19.4885 2.00000 36 -19.4873 2.00000 37 -19.3114 2.00000 38 -19.2875 2.00000 39 -19.2403 2.00000 40 -19.2318 2.00000 41 -19.2250 2.00000 42 -19.2196 2.00000 43 -19.1867 2.00000 44 -19.1828 2.00000 45 -19.1767 2.00000 46 -19.1740 2.00000 47 -19.1229 2.00000 48 -19.1194 2.00000 49 -19.0908 2.00000 50 -19.0691 2.00000 51 -18.9545 2.00000 52 -18.9156 2.00000 53 -18.9151 2.00000 54 -18.9059 2.00000 55 -18.8735 2.00000 56 -18.8555 2.00000 57 -18.8526 2.00000 58 -18.8511 2.00000 59 -18.8136 2.00000 60 -18.7950 2.00000 61 -18.7587 2.00000 62 -18.7357 2.00000 63 -13.4384 2.00000 64 -13.4384 2.00000 65 -12.8758 2.00000 66 -12.8751 2.00000 67 -12.8154 2.00000 68 -12.8149 2.00000 69 -12.7347 2.00000 70 -12.7342 2.00000 71 -11.5157 2.00000 72 -11.5153 2.00000 73 -11.5080 2.00000 74 -11.5071 2.00000 75 -11.4766 2.00000 76 -11.4765 2.00000 77 -11.1801 2.00000 78 -11.1799 2.00000 79 -11.1569 2.00000 80 -11.1567 2.00000 81 -11.1451 2.00000 82 -11.1450 2.00000 83 -11.1264 2.00000 84 -11.1261 2.00000 85 -11.0958 2.00000 86 -11.0958 2.00000 87 -11.0669 2.00000 88 -11.0668 2.00000 89 -11.0439 2.00000 90 -11.0435 2.00000 91 -11.0393 2.00000 92 -11.0391 2.00000 93 -11.0285 2.00000 94 -11.0285 2.00000 95 -9.4842 2.00000 96 -9.3353 2.00000 97 -9.2713 2.00000 98 -9.1365 2.00000 99 -9.0042 2.00000 100 -8.8669 2.00000 101 -8.7830 2.00000 102 -8.6652 2.00000 103 -8.0749 2.00000 104 -7.9628 2.00000 105 -7.8518 2.00000 106 -7.7038 2.00000 107 -7.6917 2.00000 108 -7.6807 2.00000 109 -7.6451 2.00000 110 -7.6380 2.00000 111 -7.5589 2.00000 112 -7.5494 2.00000 113 -7.4786 2.00000 114 -7.4408 2.00000 115 -7.4291 2.00000 116 -7.4222 2.00000 117 -7.3791 2.00000 118 -7.3716 2.00000 119 -7.3210 2.00000 120 -7.3116 2.00000 121 -7.2418 2.00000 122 -7.1841 2.00000 123 -7.1567 2.00000 124 -7.0880 2.00000 125 -7.0160 2.00000 126 -6.9933 2.00000 127 -6.9719 2.00000 128 -6.9327 2.00000 129 -6.7460 2.00000 130 -6.7146 2.00000 131 -6.6807 2.00000 132 -6.6486 2.00000 133 -6.6139 2.00000 134 -6.5709 2.00000 135 -6.5660 2.00000 136 -6.5266 2.00000 137 -6.4257 2.00000 138 -6.3467 2.00000 139 -6.3424 2.00000 140 -6.2355 2.00000 141 -6.2273 2.00000 142 -6.1944 2.00000 143 -6.0905 2.00000 144 -6.0880 2.00000 145 -5.9445 2.00000 146 -5.9261 2.00000 147 -5.7395 2.00000 148 -5.7155 2.00000 149 -5.3461 2.00000 150 -5.3252 2.00000 151 -5.2076 2.00000 152 -5.1595 2.00000 153 -4.9153 2.00000 154 -4.9003 2.00000 155 -4.8444 2.00000 156 -4.7994 2.00000 157 -4.7652 2.00000 158 -4.7346 2.00000 159 -4.6132 2.00000 160 -4.5943 2.00000 161 -4.5811 2.00000 162 -4.5629 2.00000 163 -4.4442 2.00000 164 -4.4346 2.00000 165 -4.3321 2.00000 166 -4.3289 2.00000 167 -4.1524 2.00000 168 -4.1247 2.00000 169 -3.8440 2.00000 170 -3.7667 2.00000 171 -3.7175 2.00000 172 -3.7080 2.00000 173 -3.6459 2.00000 174 -3.6220 2.00000 175 -3.5620 2.00000 176 -3.5244 2.00000 177 -3.4652 2.00000 178 -3.4594 2.00000 179 -3.4182 2.00000 180 -3.3834 2.00000 181 -3.2743 2.00000 182 -3.2479 2.00000 183 -3.2359 2.00000 184 -3.2248 2.00000 185 -3.1982 2.00000 186 -3.1831 2.00000 187 -3.1719 2.00000 188 -3.1715 2.00000 189 -3.1365 2.00000 190 -3.1000 2.00000 191 -3.0751 2.00000 192 -2.9951 2.00000 193 -2.9870 2.00000 194 -2.9593 2.00000 195 -2.9279 2.00000 196 -2.8871 2.00000 197 -2.8728 2.00000 198 -2.8233 2.00000 199 -2.7947 2.00000 200 -2.7377 2.00000 201 -2.7184 2.00000 202 -2.7051 2.00000 203 -2.5717 2.00000 204 -2.5589 2.00000 205 -2.5450 2.00000 206 -2.5319 2.00000 207 -2.5214 2.00000 208 -2.5058 2.00000 209 -2.4135 2.00000 210 -2.3760 2.00000 211 -2.3129 2.00000 212 -2.3105 2.00000 213 -2.2647 2.00000 214 -2.2530 2.00000 215 -2.2164 2.00000 216 -2.2113 2.00000 217 -2.1612 2.00000 218 -2.1347 2.00000 219 -2.1218 2.00000 220 -2.0023 2.00000 221 -1.9736 2.00000 222 -1.9510 2.00000 223 -1.8989 2.00000 224 -1.7851 2.00000 225 -1.7815 2.00000 226 -1.7497 2.00000 227 -1.7310 2.00000 228 -1.7209 2.00000 229 -1.5912 2.00000 230 -1.5885 2.00000 231 -1.5421 2.00000 232 -1.5381 2.00000 233 -1.5188 2.00000 234 -1.4664 2.00000 235 -1.4109 2.00000 236 -1.4000 2.00000 237 -1.3411 2.00000 238 -1.2877 2.00000 239 -1.2806 2.00000 240 -1.2295 2.00000 241 -1.2258 2.00000 242 -1.2041 2.00000 243 -1.1909 2.00000 244 -1.1770 2.00000 245 -1.1444 2.00000 246 -1.1215 2.00000 247 -1.0993 2.00000 248 -1.0945 2.00000 249 -1.0608 2.00000 250 -1.0342 2.00000 251 -1.0256 2.00000 252 -1.0109 2.00000 253 -0.9842 2.00000 254 -0.9671 2.00000 255 -0.9389 2.00000 256 -0.9260 2.00000 257 -0.9252 2.00000 258 -0.8973 2.00000 259 -0.8962 2.00000 260 -0.8680 2.00000 261 -0.8663 2.00000 262 -0.8243 2.00000 263 -0.8243 2.00000 264 -0.8057 2.00000 265 -0.7961 2.00000 266 -0.7828 2.00000 267 -0.7718 2.00000 268 -0.7368 2.00000 269 -0.7241 2.00000 270 -0.7216 2.00000 271 -0.6833 2.00000 272 -0.6569 2.00000 273 -0.6547 2.00000 274 -0.6404 2.00000 275 -0.5774 2.00000 276 -0.5656 2.00000 277 -0.5607 2.00000 278 -0.4798 2.00000 279 -0.3773 2.00000 280 -0.3650 2.00000 281 5.0012 0.00000 282 5.1784 0.00000 283 6.1039 0.00000 284 6.1838 0.00000 285 6.4199 0.00000 286 6.6004 0.00000 287 6.6424 0.00000 288 6.7884 0.00000 289 6.9325 0.00000 290 7.0447 0.00000 291 7.1092 0.00000 292 7.1985 0.00000 293 7.2760 0.00000 294 7.2920 0.00000 295 7.3173 0.00000 296 7.3655 0.00000 297 7.3875 0.00000 298 7.4938 0.00000 299 7.5609 0.00000 300 7.5701 0.00000 301 7.6289 0.00000 302 7.6398 0.00000 303 7.7130 0.00000 304 7.7677 0.00000 305 7.7703 0.00000 306 7.8034 0.00000 307 7.8842 0.00000 308 7.9101 0.00000 309 7.9136 0.00000 310 7.9553 0.00000 311 7.9710 0.00000 312 8.0023 0.00000 313 8.0293 0.00000 314 8.0456 0.00000 315 8.0920 0.00000 316 8.0951 0.00000 317 8.1439 0.00000 318 8.1857 0.00000 319 8.2212 0.00000 320 8.2468 0.00000 321 8.3041 0.00000 322 8.3095 0.00000 323 8.3484 0.00000 324 8.4012 0.00000 325 8.4415 0.00000 326 8.4510 0.00000 327 8.4797 0.00000 328 8.4822 0.00000 329 8.5249 0.00000 330 8.5363 0.00000 331 8.5787 0.00000 332 8.6383 0.00000 333 8.6514 0.00000 334 8.7176 0.00000 335 8.7277 0.00000 336 8.8005 0.00000 337 8.8014 0.00000 338 8.8449 0.00000 339 8.8670 0.00000 340 8.9450 0.00000 341 8.9523 0.00000 342 8.9780 0.00000 343 8.9789 0.00000 344 9.0152 0.00000 345 9.0256 0.00000 346 9.0357 0.00000 347 9.1357 0.00000 348 9.1774 0.00000 349 9.1939 0.00000 350 9.2077 0.00000 351 9.2358 0.00000 352 9.2548 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0032 2.00000 2 -28.0032 2.00000 3 -27.6427 2.00000 4 -27.6426 2.00000 5 -27.5485 2.00000 6 -27.5485 2.00000 7 -27.5422 2.00000 8 -27.5420 2.00000 9 -23.4783 2.00000 10 -23.4719 2.00000 11 -23.4125 2.00000 12 -23.4059 2.00000 13 -23.1119 2.00000 14 -23.1042 2.00000 15 -23.0505 2.00000 16 -23.0479 2.00000 17 -20.0210 2.00000 18 -19.9911 2.00000 19 -19.9477 2.00000 20 -19.9139 2.00000 21 -19.7863 2.00000 22 -19.7679 2.00000 23 -19.7349 2.00000 24 -19.7325 2.00000 25 -19.6835 2.00000 26 -19.6537 2.00000 27 -19.6298 2.00000 28 -19.6279 2.00000 29 -19.5545 2.00000 30 -19.5540 2.00000 31 -19.5515 2.00000 32 -19.5342 2.00000 33 -19.5228 2.00000 34 -19.5028 2.00000 35 -19.4888 2.00000 36 -19.4860 2.00000 37 -19.3076 2.00000 38 -19.2896 2.00000 39 -19.2453 2.00000 40 -19.2284 2.00000 41 -19.2271 2.00000 42 -19.2211 2.00000 43 -19.1875 2.00000 44 -19.1789 2.00000 45 -19.1774 2.00000 46 -19.1753 2.00000 47 -19.1235 2.00000 48 -19.1144 2.00000 49 -19.0867 2.00000 50 -19.0757 2.00000 51 -18.9548 2.00000 52 -18.9157 2.00000 53 -18.9145 2.00000 54 -18.9069 2.00000 55 -18.8741 2.00000 56 -18.8545 2.00000 57 -18.8519 2.00000 58 -18.8517 2.00000 59 -18.8137 2.00000 60 -18.7949 2.00000 61 -18.7589 2.00000 62 -18.7358 2.00000 63 -13.4392 2.00000 64 -13.4376 2.00000 65 -12.8780 2.00000 66 -12.8730 2.00000 67 -12.8160 2.00000 68 -12.8139 2.00000 69 -12.7361 2.00000 70 -12.7328 2.00000 71 -11.5161 2.00000 72 -11.5151 2.00000 73 -11.5078 2.00000 74 -11.5073 2.00000 75 -11.4767 2.00000 76 -11.4764 2.00000 77 -11.1820 2.00000 78 -11.1774 2.00000 79 -11.1565 2.00000 80 -11.1524 2.00000 81 -11.1514 2.00000 82 -11.1457 2.00000 83 -11.1277 2.00000 84 -11.1227 2.00000 85 -11.0976 2.00000 86 -11.0953 2.00000 87 -11.0692 2.00000 88 -11.0645 2.00000 89 -11.0461 2.00000 90 -11.0406 2.00000 91 -11.0400 2.00000 92 -11.0387 2.00000 93 -11.0295 2.00000 94 -11.0277 2.00000 95 -9.4921 2.00000 96 -9.3096 2.00000 97 -9.2753 2.00000 98 -9.1231 2.00000 99 -9.0292 2.00000 100 -8.8544 2.00000 101 -8.8448 2.00000 102 -8.6112 2.00000 103 -8.0801 2.00000 104 -7.9510 2.00000 105 -7.8572 2.00000 106 -7.7342 2.00000 107 -7.6855 2.00000 108 -7.6803 2.00000 109 -7.6459 2.00000 110 -7.6214 2.00000 111 -7.6118 2.00000 112 -7.4860 2.00000 113 -7.4581 2.00000 114 -7.4531 2.00000 115 -7.4312 2.00000 116 -7.4202 2.00000 117 -7.3931 2.00000 118 -7.3512 2.00000 119 -7.3178 2.00000 120 -7.2990 2.00000 121 -7.2398 2.00000 122 -7.2146 2.00000 123 -7.1958 2.00000 124 -7.0895 2.00000 125 -7.0198 2.00000 126 -6.9725 2.00000 127 -6.9544 2.00000 128 -6.8921 2.00000 129 -6.8230 2.00000 130 -6.7472 2.00000 131 -6.6398 2.00000 132 -6.6313 2.00000 133 -6.6180 2.00000 134 -6.5671 2.00000 135 -6.5415 2.00000 136 -6.5386 2.00000 137 -6.4196 2.00000 138 -6.3724 2.00000 139 -6.3401 2.00000 140 -6.2321 2.00000 141 -6.2250 2.00000 142 -6.1878 2.00000 143 -6.0997 2.00000 144 -6.0820 2.00000 145 -5.9547 2.00000 146 -5.9139 2.00000 147 -5.7304 2.00000 148 -5.7249 2.00000 149 -5.3745 2.00000 150 -5.2773 2.00000 151 -5.2309 2.00000 152 -5.1561 2.00000 153 -4.9442 2.00000 154 -4.8949 2.00000 155 -4.8082 2.00000 156 -4.7960 2.00000 157 -4.7818 2.00000 158 -4.6878 2.00000 159 -4.6633 2.00000 160 -4.5788 2.00000 161 -4.5694 2.00000 162 -4.5618 2.00000 163 -4.5137 2.00000 164 -4.3750 2.00000 165 -4.3465 2.00000 166 -4.3354 2.00000 167 -4.1574 2.00000 168 -4.1196 2.00000 169 -3.8593 2.00000 170 -3.7425 2.00000 171 -3.7380 2.00000 172 -3.7003 2.00000 173 -3.6489 2.00000 174 -3.6412 2.00000 175 -3.5271 2.00000 176 -3.5109 2.00000 177 -3.4955 2.00000 178 -3.4327 2.00000 179 -3.4132 2.00000 180 -3.4032 2.00000 181 -3.2944 2.00000 182 -3.2709 2.00000 183 -3.2371 2.00000 184 -3.2211 2.00000 185 -3.1988 2.00000 186 -3.1751 2.00000 187 -3.1718 2.00000 188 -3.1600 2.00000 189 -3.1072 2.00000 190 -3.0997 2.00000 191 -3.0826 2.00000 192 -3.0207 2.00000 193 -3.0040 2.00000 194 -2.9443 2.00000 195 -2.9115 2.00000 196 -2.8818 2.00000 197 -2.8559 2.00000 198 -2.8108 2.00000 199 -2.7913 2.00000 200 -2.7383 2.00000 201 -2.7294 2.00000 202 -2.6868 2.00000 203 -2.5812 2.00000 204 -2.5689 2.00000 205 -2.5522 2.00000 206 -2.5376 2.00000 207 -2.5201 2.00000 208 -2.4884 2.00000 209 -2.4252 2.00000 210 -2.3741 2.00000 211 -2.3311 2.00000 212 -2.2755 2.00000 213 -2.2730 2.00000 214 -2.2660 2.00000 215 -2.2065 2.00000 216 -2.2010 2.00000 217 -2.1998 2.00000 218 -2.1133 2.00000 219 -2.0728 2.00000 220 -2.0299 2.00000 221 -1.9606 2.00000 222 -1.9596 2.00000 223 -1.9131 2.00000 224 -1.7967 2.00000 225 -1.7735 2.00000 226 -1.7690 2.00000 227 -1.7491 2.00000 228 -1.7068 2.00000 229 -1.5972 2.00000 230 -1.5729 2.00000 231 -1.5471 2.00000 232 -1.5260 2.00000 233 -1.5241 2.00000 234 -1.4595 2.00000 235 -1.4090 2.00000 236 -1.3948 2.00000 237 -1.3550 2.00000 238 -1.2835 2.00000 239 -1.2724 2.00000 240 -1.2606 2.00000 241 -1.2385 2.00000 242 -1.2031 2.00000 243 -1.1840 2.00000 244 -1.1834 2.00000 245 -1.1440 2.00000 246 -1.1260 2.00000 247 -1.0833 2.00000 248 -1.0788 2.00000 249 -1.0668 2.00000 250 -1.0414 2.00000 251 -1.0236 2.00000 252 -1.0075 2.00000 253 -0.9680 2.00000 254 -0.9610 2.00000 255 -0.9484 2.00000 256 -0.9136 2.00000 257 -0.9125 2.00000 258 -0.8997 2.00000 259 -0.8967 2.00000 260 -0.8909 2.00000 261 -0.8755 2.00000 262 -0.8384 2.00000 263 -0.8363 2.00000 264 -0.8096 2.00000 265 -0.7958 2.00000 266 -0.7746 2.00000 267 -0.7742 2.00000 268 -0.7202 2.00000 269 -0.7097 2.00000 270 -0.6999 2.00000 271 -0.6896 2.00000 272 -0.6768 2.00000 273 -0.6543 2.00000 274 -0.6411 2.00000 275 -0.5875 2.00000 276 -0.5647 2.00000 277 -0.5605 2.00000 278 -0.4893 2.00000 279 -0.3735 2.00000 280 -0.3556 2.00000 281 5.1824 0.00000 282 5.3965 0.00000 283 5.4461 0.00000 284 5.9805 0.00000 285 6.5402 0.00000 286 6.6598 0.00000 287 6.8725 0.00000 288 6.9496 0.00000 289 6.9535 0.00000 290 7.1090 0.00000 291 7.1222 0.00000 292 7.1434 0.00000 293 7.2673 0.00000 294 7.3473 0.00000 295 7.3741 0.00000 296 7.3810 0.00000 297 7.4041 0.00000 298 7.4532 0.00000 299 7.4551 0.00000 300 7.5457 0.00000 301 7.5689 0.00000 302 7.7386 0.00000 303 7.7434 0.00000 304 7.7598 0.00000 305 7.7876 0.00000 306 7.8334 0.00000 307 7.8425 0.00000 308 7.9114 0.00000 309 7.9219 0.00000 310 7.9394 0.00000 311 7.9648 0.00000 312 7.9758 0.00000 313 8.0396 0.00000 314 8.0501 0.00000 315 8.0686 0.00000 316 8.0989 0.00000 317 8.1360 0.00000 318 8.1409 0.00000 319 8.1810 0.00000 320 8.2397 0.00000 321 8.2506 0.00000 322 8.2521 0.00000 323 8.4090 0.00000 324 8.4102 0.00000 325 8.4373 0.00000 326 8.4478 0.00000 327 8.4871 0.00000 328 8.4964 0.00000 329 8.5697 0.00000 330 8.5700 0.00000 331 8.6245 0.00000 332 8.6948 0.00000 333 8.6950 0.00000 334 8.7463 0.00000 335 8.7483 0.00000 336 8.7814 0.00000 337 8.7865 0.00000 338 8.8050 0.00000 339 8.8192 0.00000 340 8.8436 0.00000 341 8.8964 0.00000 342 8.8991 0.00000 343 8.9256 0.00000 344 9.0259 0.00000 345 9.0565 0.00000 346 9.0570 0.00000 347 9.0595 0.00000 348 9.0967 0.00000 349 9.1298 0.00000 350 9.2104 0.00000 351 9.2352 0.00000 352 9.2383 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0032 2.00000 2 -28.0032 2.00000 3 -27.6427 2.00000 4 -27.6426 2.00000 5 -27.5484 2.00000 6 -27.5484 2.00000 7 -27.5422 2.00000 8 -27.5421 2.00000 9 -23.4796 2.00000 10 -23.4700 2.00000 11 -23.4106 2.00000 12 -23.4074 2.00000 13 -23.1111 2.00000 14 -23.1056 2.00000 15 -23.0516 2.00000 16 -23.0468 2.00000 17 -20.0280 2.00000 18 -20.0002 2.00000 19 -19.9411 2.00000 20 -19.9046 2.00000 21 -19.7844 2.00000 22 -19.7753 2.00000 23 -19.7305 2.00000 24 -19.7278 2.00000 25 -19.6773 2.00000 26 -19.6611 2.00000 27 -19.6276 2.00000 28 -19.6243 2.00000 29 -19.5604 2.00000 30 -19.5500 2.00000 31 -19.5492 2.00000 32 -19.5489 2.00000 33 -19.5291 2.00000 34 -19.4929 2.00000 35 -19.4859 2.00000 36 -19.4798 2.00000 37 -19.3106 2.00000 38 -19.2844 2.00000 39 -19.2363 2.00000 40 -19.2356 2.00000 41 -19.2215 2.00000 42 -19.2185 2.00000 43 -19.1884 2.00000 44 -19.1841 2.00000 45 -19.1728 2.00000 46 -19.1671 2.00000 47 -19.1241 2.00000 48 -19.1151 2.00000 49 -19.1055 2.00000 50 -19.0686 2.00000 51 -18.9541 2.00000 52 -18.9177 2.00000 53 -18.9159 2.00000 54 -18.9083 2.00000 55 -18.8731 2.00000 56 -18.8561 2.00000 57 -18.8543 2.00000 58 -18.8541 2.00000 59 -18.8129 2.00000 60 -18.7942 2.00000 61 -18.7585 2.00000 62 -18.7356 2.00000 63 -13.4416 2.00000 64 -13.4411 2.00000 65 -12.8802 2.00000 66 -12.8749 2.00000 67 -12.8068 2.00000 68 -12.8057 2.00000 69 -12.7364 2.00000 70 -12.7321 2.00000 71 -11.5165 2.00000 72 -11.5158 2.00000 73 -11.5088 2.00000 74 -11.5069 2.00000 75 -11.4798 2.00000 76 -11.4792 2.00000 77 -11.1827 2.00000 78 -11.1778 2.00000 79 -11.1574 2.00000 80 -11.1517 2.00000 81 -11.1505 2.00000 82 -11.1462 2.00000 83 -11.1284 2.00000 84 -11.1240 2.00000 85 -11.0979 2.00000 86 -11.0942 2.00000 87 -11.0693 2.00000 88 -11.0647 2.00000 89 -11.0447 2.00000 90 -11.0414 2.00000 91 -11.0407 2.00000 92 -11.0392 2.00000 93 -11.0298 2.00000 94 -11.0273 2.00000 95 -9.4558 2.00000 96 -9.2632 2.00000 97 -9.2431 2.00000 98 -9.0853 2.00000 99 -9.0600 2.00000 100 -8.8819 2.00000 101 -8.8780 2.00000 102 -8.7198 2.00000 103 -8.0514 2.00000 104 -7.9812 2.00000 105 -7.9092 2.00000 106 -7.7136 2.00000 107 -7.7074 2.00000 108 -7.6761 2.00000 109 -7.6504 2.00000 110 -7.6172 2.00000 111 -7.5938 2.00000 112 -7.5075 2.00000 113 -7.4898 2.00000 114 -7.4544 2.00000 115 -7.4380 2.00000 116 -7.4190 2.00000 117 -7.3902 2.00000 118 -7.3349 2.00000 119 -7.3097 2.00000 120 -7.2857 2.00000 121 -7.2857 2.00000 122 -7.1926 2.00000 123 -7.1411 2.00000 124 -7.0842 2.00000 125 -7.0395 2.00000 126 -6.9355 2.00000 127 -6.9147 2.00000 128 -6.8991 2.00000 129 -6.7465 2.00000 130 -6.7313 2.00000 131 -6.6759 2.00000 132 -6.6528 2.00000 133 -6.5932 2.00000 134 -6.5931 2.00000 135 -6.5581 2.00000 136 -6.5126 2.00000 137 -6.4060 2.00000 138 -6.3412 2.00000 139 -6.2800 2.00000 140 -6.2765 2.00000 141 -6.2654 2.00000 142 -6.1615 2.00000 143 -6.1330 2.00000 144 -6.1273 2.00000 145 -5.9447 2.00000 146 -5.9259 2.00000 147 -5.7451 2.00000 148 -5.7028 2.00000 149 -5.3637 2.00000 150 -5.2898 2.00000 151 -5.1648 2.00000 152 -5.1403 2.00000 153 -4.9813 2.00000 154 -4.8818 2.00000 155 -4.8410 2.00000 156 -4.8145 2.00000 157 -4.7934 2.00000 158 -4.6730 2.00000 159 -4.6603 2.00000 160 -4.6147 2.00000 161 -4.5879 2.00000 162 -4.5690 2.00000 163 -4.4721 2.00000 164 -4.3698 2.00000 165 -4.3142 2.00000 166 -4.2758 2.00000 167 -4.2338 2.00000 168 -4.2060 2.00000 169 -3.8182 2.00000 170 -3.8148 2.00000 171 -3.7742 2.00000 172 -3.6706 2.00000 173 -3.6091 2.00000 174 -3.5808 2.00000 175 -3.5163 2.00000 176 -3.4736 2.00000 177 -3.4025 2.00000 178 -3.3665 2.00000 179 -3.3582 2.00000 180 -3.3076 2.00000 181 -3.2935 2.00000 182 -3.2728 2.00000 183 -3.2116 2.00000 184 -3.2008 2.00000 185 -3.1965 2.00000 186 -3.1957 2.00000 187 -3.1514 2.00000 188 -3.1510 2.00000 189 -3.1301 2.00000 190 -3.1191 2.00000 191 -3.0737 2.00000 192 -3.0472 2.00000 193 -3.0468 2.00000 194 -2.9767 2.00000 195 -2.9413 2.00000 196 -2.9220 2.00000 197 -2.8912 2.00000 198 -2.8707 2.00000 199 -2.8112 2.00000 200 -2.7707 2.00000 201 -2.7474 2.00000 202 -2.6684 2.00000 203 -2.6244 2.00000 204 -2.6072 2.00000 205 -2.6065 2.00000 206 -2.5969 2.00000 207 -2.5312 2.00000 208 -2.5186 2.00000 209 -2.3978 2.00000 210 -2.3851 2.00000 211 -2.3287 2.00000 212 -2.3188 2.00000 213 -2.2439 2.00000 214 -2.2406 2.00000 215 -2.2042 2.00000 216 -2.1899 2.00000 217 -2.1492 2.00000 218 -2.0382 2.00000 219 -2.0114 2.00000 220 -2.0067 2.00000 221 -1.9610 2.00000 222 -1.9515 2.00000 223 -1.8696 2.00000 224 -1.7864 2.00000 225 -1.7590 2.00000 226 -1.7554 2.00000 227 -1.7495 2.00000 228 -1.7439 2.00000 229 -1.5665 2.00000 230 -1.5626 2.00000 231 -1.5438 2.00000 232 -1.5427 2.00000 233 -1.5182 2.00000 234 -1.4845 2.00000 235 -1.4317 2.00000 236 -1.4083 2.00000 237 -1.3429 2.00000 238 -1.3118 2.00000 239 -1.2797 2.00000 240 -1.2379 2.00000 241 -1.2090 2.00000 242 -1.1991 2.00000 243 -1.1884 2.00000 244 -1.1810 2.00000 245 -1.1527 2.00000 246 -1.1213 2.00000 247 -1.0908 2.00000 248 -1.0747 2.00000 249 -1.0555 2.00000 250 -1.0367 2.00000 251 -1.0049 2.00000 252 -1.0012 2.00000 253 -0.9741 2.00000 254 -0.9478 2.00000 255 -0.9415 2.00000 256 -0.9356 2.00000 257 -0.9140 2.00000 258 -0.9135 2.00000 259 -0.9000 2.00000 260 -0.8974 2.00000 261 -0.8672 2.00000 262 -0.8626 2.00000 263 -0.8493 2.00000 264 -0.8318 2.00000 265 -0.8150 2.00000 266 -0.7941 2.00000 267 -0.7542 2.00000 268 -0.7516 2.00000 269 -0.7374 2.00000 270 -0.7279 2.00000 271 -0.7257 2.00000 272 -0.6626 2.00000 273 -0.6517 2.00000 274 -0.6464 2.00000 275 -0.5752 2.00000 276 -0.5621 2.00000 277 -0.5550 2.00000 278 -0.5293 2.00000 279 -0.3719 2.00000 280 -0.3447 2.00000 281 5.2179 0.00000 282 5.4654 0.00000 283 6.2213 0.00000 284 6.2268 0.00000 285 6.3520 0.00000 286 6.4347 0.00000 287 6.5671 0.00000 288 6.7741 0.00000 289 6.7984 0.00000 290 6.8798 0.00000 291 7.0262 0.00000 292 7.0677 0.00000 293 7.1242 0.00000 294 7.1416 0.00000 295 7.2671 0.00000 296 7.3198 0.00000 297 7.3293 0.00000 298 7.3552 0.00000 299 7.3795 0.00000 300 7.6111 0.00000 301 7.6187 0.00000 302 7.6301 0.00000 303 7.7340 0.00000 304 7.7650 0.00000 305 7.7811 0.00000 306 7.8337 0.00000 307 7.8750 0.00000 308 7.9323 0.00000 309 7.9612 0.00000 310 8.0438 0.00000 311 8.0499 0.00000 312 8.0501 0.00000 313 8.0811 0.00000 314 8.0865 0.00000 315 8.1162 0.00000 316 8.1710 0.00000 317 8.2239 0.00000 318 8.2394 0.00000 319 8.2454 0.00000 320 8.2866 0.00000 321 8.3382 0.00000 322 8.3840 0.00000 323 8.3913 0.00000 324 8.4001 0.00000 325 8.4940 0.00000 326 8.5243 0.00000 327 8.5384 0.00000 328 8.5456 0.00000 329 8.5498 0.00000 330 8.5865 0.00000 331 8.5943 0.00000 332 8.7456 0.00000 333 8.7600 0.00000 334 8.7683 0.00000 335 8.7836 0.00000 336 8.7898 0.00000 337 8.8274 0.00000 338 8.8767 0.00000 339 8.8785 0.00000 340 8.9061 0.00000 341 8.9156 0.00000 342 8.9281 0.00000 343 8.9848 0.00000 344 8.9975 0.00000 345 9.0819 0.00000 346 9.0936 0.00000 347 9.0964 0.00000 348 9.1212 0.00000 349 9.1342 0.00000 350 9.1346 0.00000 351 9.2326 0.00000 352 9.2756 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0032 2.00000 2 -28.0032 2.00000 3 -27.6426 2.00000 4 -27.6426 2.00000 5 -27.5484 2.00000 6 -27.5484 2.00000 7 -27.5421 2.00000 8 -27.5421 2.00000 9 -23.4788 2.00000 10 -23.4709 2.00000 11 -23.4115 2.00000 12 -23.4065 2.00000 13 -23.1117 2.00000 14 -23.1051 2.00000 15 -23.0511 2.00000 16 -23.0474 2.00000 17 -20.0279 2.00000 18 -20.0005 2.00000 19 -19.9411 2.00000 20 -19.9052 2.00000 21 -19.7825 2.00000 22 -19.7745 2.00000 23 -19.7312 2.00000 24 -19.7304 2.00000 25 -19.6759 2.00000 26 -19.6617 2.00000 27 -19.6275 2.00000 28 -19.6260 2.00000 29 -19.5612 2.00000 30 -19.5539 2.00000 31 -19.5498 2.00000 32 -19.5441 2.00000 33 -19.5281 2.00000 34 -19.4927 2.00000 35 -19.4896 2.00000 36 -19.4769 2.00000 37 -19.3072 2.00000 38 -19.2872 2.00000 39 -19.2402 2.00000 40 -19.2315 2.00000 41 -19.2230 2.00000 42 -19.2201 2.00000 43 -19.1873 2.00000 44 -19.1850 2.00000 45 -19.1725 2.00000 46 -19.1692 2.00000 47 -19.1193 2.00000 48 -19.1185 2.00000 49 -19.0982 2.00000 50 -19.0739 2.00000 51 -18.9554 2.00000 52 -18.9179 2.00000 53 -18.9151 2.00000 54 -18.9086 2.00000 55 -18.8737 2.00000 56 -18.8556 2.00000 57 -18.8547 2.00000 58 -18.8532 2.00000 59 -18.8131 2.00000 60 -18.7943 2.00000 61 -18.7585 2.00000 62 -18.7358 2.00000 63 -13.4415 2.00000 64 -13.4411 2.00000 65 -12.8778 2.00000 66 -12.8775 2.00000 67 -12.8066 2.00000 68 -12.8059 2.00000 69 -12.7341 2.00000 70 -12.7340 2.00000 71 -11.5165 2.00000 72 -11.5161 2.00000 73 -11.5082 2.00000 74 -11.5074 2.00000 75 -11.4796 2.00000 76 -11.4793 2.00000 77 -11.1806 2.00000 78 -11.1805 2.00000 79 -11.1570 2.00000 80 -11.1567 2.00000 81 -11.1452 2.00000 82 -11.1451 2.00000 83 -11.1276 2.00000 84 -11.1273 2.00000 85 -11.0957 2.00000 86 -11.0957 2.00000 87 -11.0670 2.00000 88 -11.0668 2.00000 89 -11.0433 2.00000 90 -11.0430 2.00000 91 -11.0402 2.00000 92 -11.0400 2.00000 93 -11.0285 2.00000 94 -11.0283 2.00000 95 -9.4557 2.00000 96 -9.2628 2.00000 97 -9.2417 2.00000 98 -9.0797 2.00000 99 -9.0605 2.00000 100 -8.8925 2.00000 101 -8.8785 2.00000 102 -8.7157 2.00000 103 -8.0490 2.00000 104 -7.9845 2.00000 105 -7.9072 2.00000 106 -7.7193 2.00000 107 -7.7148 2.00000 108 -7.6613 2.00000 109 -7.6484 2.00000 110 -7.6145 2.00000 111 -7.5717 2.00000 112 -7.5654 2.00000 113 -7.5091 2.00000 114 -7.4400 2.00000 115 -7.4206 2.00000 116 -7.3869 2.00000 117 -7.3770 2.00000 118 -7.3604 2.00000 119 -7.3030 2.00000 120 -7.2852 2.00000 121 -7.2736 2.00000 122 -7.1961 2.00000 123 -7.1542 2.00000 124 -7.0802 2.00000 125 -7.0614 2.00000 126 -6.9265 2.00000 127 -6.9024 2.00000 128 -6.8905 2.00000 129 -6.7713 2.00000 130 -6.7318 2.00000 131 -6.6829 2.00000 132 -6.6788 2.00000 133 -6.5915 2.00000 134 -6.5616 2.00000 135 -6.5484 2.00000 136 -6.5378 2.00000 137 -6.3880 2.00000 138 -6.3056 2.00000 139 -6.3023 2.00000 140 -6.2859 2.00000 141 -6.2617 2.00000 142 -6.1538 2.00000 143 -6.1491 2.00000 144 -6.1272 2.00000 145 -5.9401 2.00000 146 -5.9288 2.00000 147 -5.7329 2.00000 148 -5.7163 2.00000 149 -5.3389 2.00000 150 -5.2993 2.00000 151 -5.1694 2.00000 152 -5.1627 2.00000 153 -4.9357 2.00000 154 -4.9354 2.00000 155 -4.8234 2.00000 156 -4.7971 2.00000 157 -4.7647 2.00000 158 -4.7357 2.00000 159 -4.6251 2.00000 160 -4.6032 2.00000 161 -4.6029 2.00000 162 -4.5759 2.00000 163 -4.4336 2.00000 164 -4.4232 2.00000 165 -4.3129 2.00000 166 -4.2828 2.00000 167 -4.2391 2.00000 168 -4.2001 2.00000 169 -3.8225 2.00000 170 -3.8193 2.00000 171 -3.7681 2.00000 172 -3.6585 2.00000 173 -3.6001 2.00000 174 -3.5953 2.00000 175 -3.5258 2.00000 176 -3.4595 2.00000 177 -3.3867 2.00000 178 -3.3573 2.00000 179 -3.3526 2.00000 180 -3.3366 2.00000 181 -3.3136 2.00000 182 -3.2561 2.00000 183 -3.2297 2.00000 184 -3.2161 2.00000 185 -3.1965 2.00000 186 -3.1774 2.00000 187 -3.1655 2.00000 188 -3.1341 2.00000 189 -3.1185 2.00000 190 -3.1047 2.00000 191 -3.0736 2.00000 192 -3.0600 2.00000 193 -3.0390 2.00000 194 -2.9635 2.00000 195 -2.9366 2.00000 196 -2.9156 2.00000 197 -2.8771 2.00000 198 -2.8647 2.00000 199 -2.7835 2.00000 200 -2.7780 2.00000 201 -2.7455 2.00000 202 -2.7386 2.00000 203 -2.6284 2.00000 204 -2.6243 2.00000 205 -2.6017 2.00000 206 -2.5793 2.00000 207 -2.5329 2.00000 208 -2.5232 2.00000 209 -2.3906 2.00000 210 -2.3578 2.00000 211 -2.3286 2.00000 212 -2.3141 2.00000 213 -2.2575 2.00000 214 -2.2494 2.00000 215 -2.1890 2.00000 216 -2.1805 2.00000 217 -2.1681 2.00000 218 -2.0539 2.00000 219 -2.0398 2.00000 220 -1.9723 2.00000 221 -1.9593 2.00000 222 -1.9535 2.00000 223 -1.8765 2.00000 224 -1.7774 2.00000 225 -1.7741 2.00000 226 -1.7653 2.00000 227 -1.7567 2.00000 228 -1.7433 2.00000 229 -1.5716 2.00000 230 -1.5555 2.00000 231 -1.5490 2.00000 232 -1.5384 2.00000 233 -1.4925 2.00000 234 -1.4790 2.00000 235 -1.4360 2.00000 236 -1.4018 2.00000 237 -1.3465 2.00000 238 -1.3226 2.00000 239 -1.2781 2.00000 240 -1.2333 2.00000 241 -1.2125 2.00000 242 -1.1984 2.00000 243 -1.1904 2.00000 244 -1.1803 2.00000 245 -1.1378 2.00000 246 -1.1330 2.00000 247 -1.1051 2.00000 248 -1.0609 2.00000 249 -1.0601 2.00000 250 -1.0308 2.00000 251 -1.0089 2.00000 252 -0.9928 2.00000 253 -0.9862 2.00000 254 -0.9856 2.00000 255 -0.9451 2.00000 256 -0.9391 2.00000 257 -0.9134 2.00000 258 -0.8986 2.00000 259 -0.8977 2.00000 260 -0.8820 2.00000 261 -0.8586 2.00000 262 -0.8463 2.00000 263 -0.8268 2.00000 264 -0.8172 2.00000 265 -0.8054 2.00000 266 -0.7949 2.00000 267 -0.7878 2.00000 268 -0.7583 2.00000 269 -0.7293 2.00000 270 -0.7268 2.00000 271 -0.7189 2.00000 272 -0.6803 2.00000 273 -0.6564 2.00000 274 -0.6489 2.00000 275 -0.5958 2.00000 276 -0.5790 2.00000 277 -0.5647 2.00000 278 -0.4758 2.00000 279 -0.3731 2.00000 280 -0.3630 2.00000 281 5.3868 0.00000 282 5.6960 0.00000 283 5.7980 0.00000 284 5.8748 0.00000 285 6.4098 0.00000 286 6.4743 0.00000 287 6.6127 0.00000 288 6.7456 0.00000 289 6.7580 0.00000 290 6.9036 0.00000 291 7.0956 0.00000 292 7.1040 0.00000 293 7.1645 0.00000 294 7.2709 0.00000 295 7.2948 0.00000 296 7.3709 0.00000 297 7.3737 0.00000 298 7.4680 0.00000 299 7.5136 0.00000 300 7.5200 0.00000 301 7.5898 0.00000 302 7.6527 0.00000 303 7.6543 0.00000 304 7.7980 0.00000 305 7.8342 0.00000 306 7.8391 0.00000 307 7.8870 0.00000 308 7.9149 0.00000 309 7.9186 0.00000 310 7.9558 0.00000 311 8.0340 0.00000 312 8.0342 0.00000 313 8.0614 0.00000 314 8.1155 0.00000 315 8.1243 0.00000 316 8.1631 0.00000 317 8.1987 0.00000 318 8.2019 0.00000 319 8.2581 0.00000 320 8.2608 0.00000 321 8.3669 0.00000 322 8.3704 0.00000 323 8.4043 0.00000 324 8.4174 0.00000 325 8.4629 0.00000 326 8.4664 0.00000 327 8.5150 0.00000 328 8.5207 0.00000 329 8.5437 0.00000 330 8.5742 0.00000 331 8.6352 0.00000 332 8.6402 0.00000 333 8.6835 0.00000 334 8.7101 0.00000 335 8.7656 0.00000 336 8.7962 0.00000 337 8.8133 0.00000 338 8.8163 0.00000 339 8.8458 0.00000 340 8.9263 0.00000 341 8.9434 0.00000 342 8.9960 0.00000 343 9.0401 0.00000 344 9.0440 0.00000 345 9.0917 0.00000 346 9.1035 0.00000 347 9.1503 0.00000 348 9.1611 0.00000 349 9.1677 0.00000 350 9.1835 0.00000 351 9.1964 0.00000 352 9.2725 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0032 2.00000 2 -28.0032 2.00000 3 -27.6427 2.00000 4 -27.6426 2.00000 5 -27.5484 2.00000 6 -27.5484 2.00000 7 -27.5422 2.00000 8 -27.5421 2.00000 9 -23.4780 2.00000 10 -23.4716 2.00000 11 -23.4124 2.00000 12 -23.4057 2.00000 13 -23.1122 2.00000 14 -23.1045 2.00000 15 -23.0506 2.00000 16 -23.0480 2.00000 17 -20.0285 2.00000 18 -19.9997 2.00000 19 -19.9414 2.00000 20 -19.9046 2.00000 21 -19.7807 2.00000 22 -19.7751 2.00000 23 -19.7340 2.00000 24 -19.7304 2.00000 25 -19.6736 2.00000 26 -19.6623 2.00000 27 -19.6280 2.00000 28 -19.6267 2.00000 29 -19.5603 2.00000 30 -19.5543 2.00000 31 -19.5543 2.00000 32 -19.5396 2.00000 33 -19.5281 2.00000 34 -19.4957 2.00000 35 -19.4896 2.00000 36 -19.4745 2.00000 37 -19.3033 2.00000 38 -19.2892 2.00000 39 -19.2452 2.00000 40 -19.2270 2.00000 41 -19.2253 2.00000 42 -19.2211 2.00000 43 -19.1889 2.00000 44 -19.1807 2.00000 45 -19.1727 2.00000 46 -19.1727 2.00000 47 -19.1222 2.00000 48 -19.1095 2.00000 49 -19.0956 2.00000 50 -19.0793 2.00000 51 -18.9546 2.00000 52 -18.9178 2.00000 53 -18.9163 2.00000 54 -18.9091 2.00000 55 -18.8744 2.00000 56 -18.8553 2.00000 57 -18.8545 2.00000 58 -18.8525 2.00000 59 -18.8131 2.00000 60 -18.7943 2.00000 61 -18.7586 2.00000 62 -18.7359 2.00000 63 -13.4419 2.00000 64 -13.4407 2.00000 65 -12.8798 2.00000 66 -12.8754 2.00000 67 -12.8075 2.00000 68 -12.8047 2.00000 69 -12.7363 2.00000 70 -12.7318 2.00000 71 -11.5165 2.00000 72 -11.5162 2.00000 73 -11.5096 2.00000 74 -11.5061 2.00000 75 -11.4796 2.00000 76 -11.4794 2.00000 77 -11.1826 2.00000 78 -11.1780 2.00000 79 -11.1570 2.00000 80 -11.1526 2.00000 81 -11.1511 2.00000 82 -11.1457 2.00000 83 -11.1294 2.00000 84 -11.1233 2.00000 85 -11.0975 2.00000 86 -11.0952 2.00000 87 -11.0696 2.00000 88 -11.0642 2.00000 89 -11.0449 2.00000 90 -11.0414 2.00000 91 -11.0410 2.00000 92 -11.0389 2.00000 93 -11.0297 2.00000 94 -11.0270 2.00000 95 -9.4555 2.00000 96 -9.2616 2.00000 97 -9.2396 2.00000 98 -9.0697 2.00000 99 -9.0678 2.00000 100 -8.8940 2.00000 101 -8.8874 2.00000 102 -8.7109 2.00000 103 -8.0521 2.00000 104 -7.9802 2.00000 105 -7.9060 2.00000 106 -7.7386 2.00000 107 -7.7029 2.00000 108 -7.6675 2.00000 109 -7.6447 2.00000 110 -7.6111 2.00000 111 -7.6064 2.00000 112 -7.5079 2.00000 113 -7.4994 2.00000 114 -7.4498 2.00000 115 -7.4370 2.00000 116 -7.4030 2.00000 117 -7.3821 2.00000 118 -7.3232 2.00000 119 -7.2980 2.00000 120 -7.2963 2.00000 121 -7.2740 2.00000 122 -7.1823 2.00000 123 -7.1799 2.00000 124 -7.1018 2.00000 125 -7.0371 2.00000 126 -6.9154 2.00000 127 -6.9009 2.00000 128 -6.8828 2.00000 129 -6.7902 2.00000 130 -6.7538 2.00000 131 -6.6676 2.00000 132 -6.6364 2.00000 133 -6.6329 2.00000 134 -6.6232 2.00000 135 -6.5286 2.00000 136 -6.5042 2.00000 137 -6.3708 2.00000 138 -6.3064 2.00000 139 -6.3032 2.00000 140 -6.2848 2.00000 141 -6.2607 2.00000 142 -6.1795 2.00000 143 -6.1307 2.00000 144 -6.1263 2.00000 145 -5.9556 2.00000 146 -5.9090 2.00000 147 -5.7325 2.00000 148 -5.7242 2.00000 149 -5.3505 2.00000 150 -5.2426 2.00000 151 -5.2092 2.00000 152 -5.1589 2.00000 153 -4.9600 2.00000 154 -4.9272 2.00000 155 -4.8201 2.00000 156 -4.8170 2.00000 157 -4.7795 2.00000 158 -4.6682 2.00000 159 -4.6426 2.00000 160 -4.6033 2.00000 161 -4.5914 2.00000 162 -4.5808 2.00000 163 -4.4769 2.00000 164 -4.4081 2.00000 165 -4.3066 2.00000 166 -4.2910 2.00000 167 -4.2346 2.00000 168 -4.2058 2.00000 169 -3.8195 2.00000 170 -3.8155 2.00000 171 -3.7805 2.00000 172 -3.6531 2.00000 173 -3.6197 2.00000 174 -3.5815 2.00000 175 -3.4921 2.00000 176 -3.4506 2.00000 177 -3.3896 2.00000 178 -3.3729 2.00000 179 -3.3496 2.00000 180 -3.3322 2.00000 181 -3.3059 2.00000 182 -3.2793 2.00000 183 -3.2416 2.00000 184 -3.2106 2.00000 185 -3.1795 2.00000 186 -3.1687 2.00000 187 -3.1591 2.00000 188 -3.1179 2.00000 189 -3.1178 2.00000 190 -3.1013 2.00000 191 -3.0902 2.00000 192 -3.0599 2.00000 193 -3.0349 2.00000 194 -2.9910 2.00000 195 -2.9514 2.00000 196 -2.9400 2.00000 197 -2.8713 2.00000 198 -2.8334 2.00000 199 -2.7926 2.00000 200 -2.7650 2.00000 201 -2.7363 2.00000 202 -2.7283 2.00000 203 -2.6337 2.00000 204 -2.6239 2.00000 205 -2.6090 2.00000 206 -2.5661 2.00000 207 -2.5277 2.00000 208 -2.5152 2.00000 209 -2.4286 2.00000 210 -2.3465 2.00000 211 -2.3200 2.00000 212 -2.3094 2.00000 213 -2.2717 2.00000 214 -2.2425 2.00000 215 -2.1995 2.00000 216 -2.1685 2.00000 217 -2.1634 2.00000 218 -2.0671 2.00000 219 -2.0011 2.00000 220 -1.9960 2.00000 221 -1.9716 2.00000 222 -1.9618 2.00000 223 -1.8797 2.00000 224 -1.7945 2.00000 225 -1.7686 2.00000 226 -1.7680 2.00000 227 -1.7592 2.00000 228 -1.7459 2.00000 229 -1.5672 2.00000 230 -1.5519 2.00000 231 -1.5474 2.00000 232 -1.5387 2.00000 233 -1.4805 2.00000 234 -1.4763 2.00000 235 -1.4280 2.00000 236 -1.3982 2.00000 237 -1.3496 2.00000 238 -1.3107 2.00000 239 -1.2680 2.00000 240 -1.2667 2.00000 241 -1.2243 2.00000 242 -1.2156 2.00000 243 -1.1901 2.00000 244 -1.1887 2.00000 245 -1.1596 2.00000 246 -1.1398 2.00000 247 -1.0843 2.00000 248 -1.0776 2.00000 249 -1.0451 2.00000 250 -1.0189 2.00000 251 -1.0074 2.00000 252 -0.9978 2.00000 253 -0.9563 2.00000 254 -0.9497 2.00000 255 -0.9331 2.00000 256 -0.9190 2.00000 257 -0.9185 2.00000 258 -0.9184 2.00000 259 -0.8952 2.00000 260 -0.8708 2.00000 261 -0.8694 2.00000 262 -0.8682 2.00000 263 -0.8583 2.00000 264 -0.8228 2.00000 265 -0.8222 2.00000 266 -0.7838 2.00000 267 -0.7664 2.00000 268 -0.7346 2.00000 269 -0.7337 2.00000 270 -0.7210 2.00000 271 -0.7173 2.00000 272 -0.6866 2.00000 273 -0.6542 2.00000 274 -0.6521 2.00000 275 -0.6106 2.00000 276 -0.5947 2.00000 277 -0.5575 2.00000 278 -0.4848 2.00000 279 -0.3624 2.00000 280 -0.3594 2.00000 281 5.4720 0.00000 282 5.7214 0.00000 283 5.9487 0.00000 284 5.9870 0.00000 285 6.0518 0.00000 286 6.2261 0.00000 287 6.3551 0.00000 288 6.7186 0.00000 289 7.0044 0.00000 290 7.0115 0.00000 291 7.1565 0.00000 292 7.2195 0.00000 293 7.2301 0.00000 294 7.2846 0.00000 295 7.3356 0.00000 296 7.3881 0.00000 297 7.3926 0.00000 298 7.3951 0.00000 299 7.4593 0.00000 300 7.5820 0.00000 301 7.6208 0.00000 302 7.6682 0.00000 303 7.7561 0.00000 304 7.7717 0.00000 305 7.7895 0.00000 306 7.8605 0.00000 307 7.8912 0.00000 308 7.9022 0.00000 309 7.9109 0.00000 310 7.9786 0.00000 311 8.0116 0.00000 312 8.0501 0.00000 313 8.0765 0.00000 314 8.1153 0.00000 315 8.1442 0.00000 316 8.1492 0.00000 317 8.1534 0.00000 318 8.2270 0.00000 319 8.2387 0.00000 320 8.2641 0.00000 321 8.2948 0.00000 322 8.3378 0.00000 323 8.3626 0.00000 324 8.3808 0.00000 325 8.4181 0.00000 326 8.4368 0.00000 327 8.4585 0.00000 328 8.5512 0.00000 329 8.5623 0.00000 330 8.6134 0.00000 331 8.6280 0.00000 332 8.6751 0.00000 333 8.7146 0.00000 334 8.7605 0.00000 335 8.7656 0.00000 336 8.7859 0.00000 337 8.8056 0.00000 338 8.8671 0.00000 339 8.8782 0.00000 340 8.8954 0.00000 341 8.9085 0.00000 342 8.9252 0.00000 343 8.9509 0.00000 344 9.0405 0.00000 345 9.0497 0.00000 346 9.0986 0.00000 347 9.1807 0.00000 348 9.2102 0.00000 349 9.2133 0.00000 350 9.2263 0.00000 351 9.2574 0.00000 352 9.2727 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.148 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.148 -2.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.730 0.000 -0.000 -16.484 0.000 -0.000 -0.001 -0.001 0.000 -16.733 0.001 0.000 -16.487 0.001 -0.001 -0.001 -0.000 0.001 -16.732 -0.000 0.001 -16.486 0.000 0.000 -16.484 0.000 -0.000 -16.235 0.000 -0.000 -0.001 -0.001 0.000 -16.487 0.001 0.000 -16.237 0.001 -0.001 -0.001 -0.000 0.001 -16.486 -0.000 0.001 -16.236 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.087 0.015 0.000 -0.075 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.385 0.000 0.000 -1.357 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.018 0.087 0.000 3.229 -0.002 0.000 -1.235 0.010 0.000 0.000 0.034 -0.013 -0.005 -0.025 0.015 0.000 -0.002 3.325 0.000 0.010 -1.314 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.357 0.000 0.000 1.340 0.000 0.000 -0.028 -0.008 0.000 0.000 0.000 0.018 -0.075 0.000 -1.235 0.010 0.000 1.250 -0.019 0.000 0.000 -0.027 0.014 0.005 0.025 -0.002 0.000 0.010 -1.314 0.000 -0.019 1.314 0.000 0.000 0.014 0.008 0.011 0.000 0.000 0.035 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2996208 Edisp (eV): -12.70415 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.18011 1160.18011 1160.18011 Ewald -5406.37747 -8318.10304 -7312.66934 0.00000 0.00000 407.55060 Hartree 5840.95884 3877.35496 4326.28270 0.00001 0.00004 270.75501 E(xc) -2509.71871 -2514.25778 -2511.05764 0.00014 0.00002 1.25119 Local -8723.14773 -4056.36667 -5310.29844 0.00176 -0.00004 -653.80566 n-local -688.17400 -696.68590 -688.86860 -0.01466 -0.00017 -1.73315 augment 157.22541 170.32463 156.35379 -0.00172 -0.00008 -0.76656 Kinetic 10182.41225 10392.53386 10193.93348 0.06253 0.00100 -23.66468 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82137 -14.87214 -13.57065 -0.00000 0.00000 0.30617 ------------------------------------------------------------------------------------- Total -0.46267 0.10802 0.28542 0.00000 0.00000 -0.10709 in kB -0.49806 0.11628 0.30725 0.00000 0.00000 -0.11528 external pressure = -0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.33 direct lattice vectors reciprocal lattice vectors 19.739541224 0.000000000 -0.102547862 0.050683790 -0.062519131 0.004629647 9.869770612 7.997551999 -0.051273931 0.000000000 0.125038262 0.000000000 -0.861569853 0.000000000 9.432172675 0.000551041 0.000000000 0.106070446 length of vectors 19.739807593 12.703379036 9.471440439 0.080615891 0.125038262 0.106071877 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.147E-04 0.501E+02 0.127E+03 0.810E-11 -.507E+02 0.580E+00 0.000E+00 0.503E+00 -.757E-03 -.211E-06 0.263E-02 0.127E+03 -.147E-04 -.501E+02 -.127E+03 0.194E-11 0.507E+02 -.580E+00 0.000E+00 -.503E+00 0.757E-03 0.211E-06 -.263E-02 -.133E+03 -.423E-05 0.581E+02 0.133E+03 0.204E-10 -.583E+02 0.698E+00 -.847E-21 0.204E+00 0.313E-02 0.325E-06 -.216E-02 0.133E+03 0.423E-05 -.581E+02 -.133E+03 -.908E-11 0.583E+02 -.698E+00 0.847E-21 -.204E+00 -.313E-02 -.325E-06 0.216E-02 -.349E+02 -.765E+02 -.647E+02 0.344E+02 0.759E+02 0.653E+02 0.481E+00 0.581E+00 -.464E+00 -.380E-03 0.169E-02 -.258E-02 0.349E+02 -.765E+02 0.647E+02 -.344E+02 0.759E+02 -.653E+02 -.481E+00 0.581E+00 0.464E+00 0.380E-03 0.169E-02 0.258E-02 0.349E+02 0.765E+02 0.647E+02 -.344E+02 -.759E+02 -.653E+02 -.481E+00 -.581E+00 0.464E+00 0.380E-03 -.169E-02 0.258E-02 -.349E+02 0.765E+02 -.647E+02 0.344E+02 -.759E+02 0.653E+02 0.481E+00 -.581E+00 -.464E+00 -.380E-03 -.169E-02 -.258E-02 -.731E-12 -.313E-13 -.209E-11 0.227E-11 -.805E-11 -.233E-11 0.252E-28 0.000E+00 0.000E+00 0.128E-13 -.746E-12 -.426E-12 0.205E-13 0.179E-12 0.413E-13 -.279E-12 0.362E-12 0.615E-13 -.379E-27 0.000E+00 0.101E-27 0.392E-12 0.634E-12 -.141E-11 -.678E-13 -.141E-13 -.487E-13 0.699E-12 -.840E-12 0.132E-12 0.000E+00 0.000E+00 -.101E-27 -.114E-11 0.210E-12 0.212E-12 -.415E-12 -.404E-12 0.189E-11 0.874E-12 0.476E-13 -.257E-12 -.978E-28 0.000E+00 0.000E+00 0.372E-12 -.329E-12 -.986E-12 -.160E+01 0.156E+01 0.374E+01 0.156E+01 -.142E+01 -.418E+01 0.443E-01 -.119E+00 0.440E+00 -.382E-04 0.529E-03 -.135E-03 0.160E+01 0.156E+01 -.374E+01 -.156E+01 -.142E+01 0.418E+01 -.443E-01 -.119E+00 -.440E+00 0.383E-04 0.529E-03 0.135E-03 0.160E+01 -.156E+01 -.374E+01 -.156E+01 0.142E+01 0.418E+01 -.443E-01 0.119E+00 -.440E+00 0.382E-04 -.529E-03 0.135E-03 -.160E+01 -.156E+01 0.374E+01 0.156E+01 0.142E+01 -.418E+01 0.443E-01 0.119E+00 0.440E+00 -.383E-04 -.529E-03 -.135E-03 -.572E+02 -.917E+00 -.291E+01 0.561E+02 -.880E+00 0.373E+01 0.107E+01 0.178E+01 -.832E+00 0.440E-02 0.254E-02 -.354E-05 0.572E+02 -.917E+00 0.291E+01 -.561E+02 -.880E+00 -.373E+01 -.107E+01 0.178E+01 0.832E+00 -.440E-02 0.254E-02 0.383E-05 0.572E+02 0.917E+00 0.291E+01 -.561E+02 0.880E+00 -.373E+01 -.107E+01 -.178E+01 0.832E+00 -.440E-02 -.254E-02 0.354E-05 -.572E+02 0.917E+00 -.291E+01 0.561E+02 0.880E+00 0.373E+01 0.107E+01 -.178E+01 -.832E+00 0.440E-02 -.254E-02 -.383E-05 0.475E+02 0.227E+01 0.996E+01 -.499E+02 -.118E+01 -.975E+01 0.235E+01 -.109E+01 -.222E+00 -.106E-02 0.104E-02 0.778E-03 -.475E+02 0.227E+01 -.996E+01 0.499E+02 -.118E+01 0.975E+01 -.235E+01 -.109E+01 0.222E+00 0.106E-02 0.104E-02 -.778E-03 -.475E+02 -.227E+01 -.996E+01 0.499E+02 0.118E+01 0.975E+01 -.235E+01 0.109E+01 0.222E+00 0.106E-02 -.104E-02 -.778E-03 0.475E+02 -.227E+01 0.996E+01 -.499E+02 0.118E+01 -.975E+01 0.235E+01 0.109E+01 -.222E+00 -.106E-02 -.104E-02 0.778E-03 0.139E+02 -.605E-05 -.548E+02 -.143E+02 0.254E-11 0.550E+02 0.408E+00 -.542E-19 -.222E+00 0.436E-02 0.389E-06 -.279E-03 -.139E+02 0.605E-05 0.548E+02 0.143E+02 -.836E-12 -.550E+02 -.408E+00 0.542E-19 0.222E+00 -.436E-02 -.389E-06 0.279E-03 0.317E+02 -.272E-05 0.742E+02 -.323E+02 0.309E-11 -.748E+02 0.595E+00 0.542E-19 0.589E+00 0.213E-02 0.257E-06 -.411E-02 -.317E+02 0.272E-05 -.742E+02 0.323E+02 -.588E-13 0.748E+02 -.595E+00 -.542E-19 -.589E+00 -.213E-02 -.257E-06 0.411E-02 0.196E+02 -.792E+02 0.293E+02 -.199E+02 0.794E+02 -.297E+02 0.275E+00 -.129E+00 0.336E+00 0.735E-03 0.153E-02 0.286E-02 -.196E+02 -.792E+02 -.293E+02 0.199E+02 0.794E+02 0.297E+02 -.275E+00 -.129E+00 -.336E+00 -.734E-03 0.153E-02 -.286E-02 -.196E+02 0.792E+02 -.293E+02 0.199E+02 -.794E+02 0.297E+02 -.275E+00 0.129E+00 -.336E+00 -.735E-03 -.153E-02 -.286E-02 0.196E+02 0.792E+02 0.293E+02 -.199E+02 -.794E+02 -.297E+02 0.275E+00 0.129E+00 0.336E+00 0.734E-03 -.153E-02 0.286E-02 0.264E+02 -.216E+03 0.968E+02 -.365E+02 0.251E+03 -.116E+03 0.102E+02 -.355E+02 0.196E+02 -.107E-02 0.447E-02 -.242E-02 -.264E+02 -.216E+03 -.968E+02 0.365E+02 0.251E+03 0.116E+03 -.102E+02 -.355E+02 -.196E+02 0.107E-02 0.447E-02 0.242E-02 -.264E+02 0.216E+03 -.968E+02 0.365E+02 -.251E+03 0.116E+03 -.102E+02 0.355E+02 -.196E+02 0.107E-02 -.447E-02 0.242E-02 0.264E+02 0.216E+03 0.968E+02 -.365E+02 -.251E+03 -.116E+03 0.102E+02 0.355E+02 0.196E+02 -.107E-02 -.447E-02 -.242E-02 0.573E+01 0.225E+03 0.114E+03 -.147E+02 -.261E+03 -.136E+03 0.896E+01 0.361E+02 0.219E+02 0.515E-02 0.390E-02 -.159E-02 -.573E+01 0.225E+03 -.114E+03 0.147E+02 -.261E+03 0.136E+03 -.896E+01 0.361E+02 -.219E+02 -.515E-02 0.390E-02 0.159E-02 -.573E+01 -.225E+03 -.114E+03 0.147E+02 0.261E+03 0.136E+03 -.896E+01 -.361E+02 -.219E+02 -.515E-02 -.390E-02 0.159E-02 0.573E+01 -.225E+03 0.114E+03 -.147E+02 0.261E+03 -.136E+03 0.896E+01 -.361E+02 0.219E+02 0.515E-02 -.390E-02 -.159E-02 0.345E+02 0.388E+01 -.236E+03 -.490E+02 -.480E+01 0.278E+03 0.146E+02 0.918E+00 -.415E+02 0.557E-02 0.357E-02 -.368E-03 -.345E+02 0.388E+01 0.236E+03 0.490E+02 -.480E+01 -.278E+03 -.146E+02 0.918E+00 0.415E+02 -.557E-02 0.357E-02 0.368E-03 -.345E+02 -.388E+01 0.236E+03 0.490E+02 0.480E+01 -.278E+03 -.146E+02 -.918E+00 0.415E+02 -.557E-02 -.357E-02 0.368E-03 0.345E+02 -.388E+01 -.236E+03 -.490E+02 0.480E+01 0.278E+03 0.146E+02 -.918E+00 -.415E+02 0.557E-02 -.357E-02 -.368E-03 -.130E+02 -.201E+03 0.106E+03 0.462E+01 0.235E+03 -.123E+03 0.848E+01 -.340E+02 0.176E+02 0.508E-02 0.528E-03 -.164E-02 0.130E+02 -.201E+03 -.106E+03 -.462E+01 0.235E+03 0.123E+03 -.848E+01 -.340E+02 -.176E+02 -.508E-02 0.528E-03 0.164E-02 0.130E+02 0.201E+03 -.106E+03 -.462E+01 -.235E+03 0.123E+03 -.848E+01 0.340E+02 -.176E+02 -.508E-02 -.528E-03 0.164E-02 -.130E+02 0.201E+03 0.106E+03 0.462E+01 -.235E+03 -.123E+03 0.848E+01 0.340E+02 0.176E+02 0.508E-02 -.528E-03 -.164E-02 0.158E+02 0.195E+03 0.108E+03 -.266E+02 -.228E+03 -.125E+03 0.109E+02 0.327E+02 0.176E+02 -.854E-03 -.143E-02 -.540E-02 -.158E+02 0.195E+03 -.108E+03 0.266E+02 -.228E+03 0.125E+03 -.109E+02 0.327E+02 -.176E+02 0.855E-03 -.143E-02 0.540E-02 -.158E+02 -.195E+03 -.108E+03 0.266E+02 0.228E+03 0.125E+03 -.109E+02 -.327E+02 -.176E+02 0.854E-03 0.143E-02 0.540E-02 0.158E+02 -.195E+03 0.108E+03 -.266E+02 0.228E+03 -.125E+03 0.109E+02 -.327E+02 0.176E+02 -.855E-03 0.143E-02 -.540E-02 0.296E+02 -.249E+01 -.218E+03 -.419E+02 0.349E+01 0.257E+03 0.124E+02 -.983E+00 -.387E+02 -.769E-03 -.277E-03 0.108E-02 -.296E+02 -.249E+01 0.218E+03 0.419E+02 0.349E+01 -.257E+03 -.124E+02 -.983E+00 0.387E+02 0.769E-03 -.277E-03 -.108E-02 -.296E+02 0.249E+01 0.218E+03 0.419E+02 -.349E+01 -.257E+03 -.124E+02 0.983E+00 0.387E+02 0.769E-03 0.277E-03 -.108E-02 0.296E+02 0.249E+01 -.218E+03 -.419E+02 -.349E+01 0.257E+03 0.124E+02 0.983E+00 -.387E+02 -.769E-03 0.277E-03 0.108E-02 -.247E+03 -.487E+02 -.106E+02 0.287E+03 0.552E+02 0.144E+02 -.405E+02 -.643E+01 -.380E+01 -.224E-02 0.150E-02 0.116E-02 0.247E+03 -.487E+02 0.106E+02 -.287E+03 0.552E+02 -.144E+02 0.405E+02 -.643E+01 0.380E+01 0.224E-02 0.150E-02 -.116E-02 0.247E+03 0.487E+02 0.106E+02 -.287E+03 -.552E+02 -.144E+02 0.405E+02 0.643E+01 0.380E+01 0.224E-02 -.150E-02 -.116E-02 -.247E+03 0.487E+02 -.106E+02 0.287E+03 -.552E+02 0.144E+02 -.405E+02 0.643E+01 -.380E+01 -.224E-02 -.150E-02 0.116E-02 -.271E+03 0.179E+02 -.613E+00 0.318E+03 -.192E+02 0.140E+01 -.470E+02 0.133E+01 -.816E+00 0.144E-02 0.712E-04 -.157E-02 0.271E+03 0.179E+02 0.613E+00 -.318E+03 -.192E+02 -.140E+01 0.470E+02 0.133E+01 0.816E+00 -.144E-02 0.710E-04 0.157E-02 0.271E+03 -.179E+02 0.613E+00 -.318E+03 0.192E+02 -.140E+01 0.470E+02 -.133E+01 0.816E+00 -.144E-02 -.712E-04 0.157E-02 -.271E+03 -.179E+02 -.613E+00 0.318E+03 0.192E+02 0.140E+01 -.470E+02 -.133E+01 -.816E+00 0.144E-02 -.710E-04 -.157E-02 -.586E+01 -.576E-05 -.116E+03 -.816E+01 -.353E-11 0.829E+02 0.141E+02 0.271E-19 0.328E+02 0.629E-02 -.179E-06 -.136E-02 0.586E+01 0.576E-05 0.116E+03 0.816E+01 0.549E-11 -.829E+02 -.141E+02 -.271E-19 -.328E+02 -.629E-02 0.179E-06 0.136E-02 0.525E+00 0.313E-05 -.108E+03 -.493E+01 -.104E-10 0.747E+02 0.440E+01 0.000E+00 0.329E+02 -.552E-03 -.155E-06 0.993E-03 -.525E+00 -.313E-05 0.108E+03 0.493E+01 -.977E-12 -.747E+02 -.440E+01 0.000E+00 -.329E+02 0.552E-03 0.155E-06 -.993E-03 0.225E+02 0.526E+02 -.213E+00 -.278E+02 -.203E+02 -.943E+01 0.531E+01 -.323E+02 0.968E+01 0.339E-03 0.323E-03 -.106E-02 -.225E+02 0.526E+02 0.213E+00 0.278E+02 -.203E+02 0.943E+01 -.531E+01 -.323E+02 -.968E+01 -.339E-03 0.323E-03 0.106E-02 -.225E+02 -.526E+02 0.213E+00 0.278E+02 0.203E+02 0.943E+01 -.531E+01 0.323E+02 -.968E+01 -.339E-03 -.323E-03 0.106E-02 0.225E+02 -.526E+02 -.213E+00 -.278E+02 0.203E+02 -.943E+01 0.531E+01 0.323E+02 0.968E+01 0.339E-03 -.323E-03 -.106E-02 0.186E+02 -.106E+03 0.148E+03 -.542E+02 0.998E+02 -.166E+03 0.356E+02 0.649E+01 0.178E+02 -.790E-03 0.346E-02 -.293E-02 -.186E+02 -.106E+03 -.148E+03 0.542E+02 0.998E+02 0.166E+03 -.356E+02 0.649E+01 -.178E+02 0.790E-03 0.346E-02 0.293E-02 -.186E+02 0.106E+03 -.148E+03 0.542E+02 -.998E+02 0.166E+03 -.356E+02 -.649E+01 -.178E+02 0.790E-03 -.346E-02 0.293E-02 0.186E+02 0.106E+03 0.148E+03 -.542E+02 -.998E+02 -.166E+03 0.356E+02 -.649E+01 0.178E+02 -.790E-03 -.346E-02 -.293E-02 0.238E+02 0.116E+03 0.815E+02 -.611E+02 -.105E+03 -.796E+02 0.374E+02 -.110E+02 -.191E+01 -.240E-02 -.481E-02 0.612E-02 -.238E+02 0.116E+03 -.815E+02 0.611E+02 -.105E+03 0.796E+02 -.374E+02 -.110E+02 0.191E+01 0.240E-02 -.481E-02 -.612E-02 -.238E+02 -.116E+03 -.815E+02 0.611E+02 0.105E+03 0.796E+02 -.374E+02 0.110E+02 0.191E+01 0.240E-02 0.481E-02 -.612E-02 0.238E+02 -.116E+03 0.815E+02 -.611E+02 0.105E+03 -.796E+02 0.374E+02 0.110E+02 -.191E+01 -.240E-02 0.481E-02 0.612E-02 -.186E+02 0.346E+02 -.285E+02 0.397E+02 -.126E+02 0.413E+02 -.211E+02 -.220E+02 -.128E+02 0.311E-02 0.534E-04 0.281E-02 0.186E+02 0.346E+02 0.285E+02 -.397E+02 -.126E+02 -.413E+02 0.211E+02 -.220E+02 0.128E+02 -.311E-02 0.536E-04 -.281E-02 0.186E+02 -.346E+02 0.285E+02 -.397E+02 0.126E+02 -.413E+02 0.211E+02 0.220E+02 0.128E+02 -.311E-02 -.534E-04 -.281E-02 -.186E+02 -.346E+02 -.285E+02 0.397E+02 0.126E+02 0.413E+02 -.211E+02 0.220E+02 -.128E+02 0.311E-02 -.536E-04 0.281E-02 0.330E+02 0.103E-04 -.497E+02 -.611E+02 -.809E-11 0.268E+02 0.281E+02 0.271E-19 0.228E+02 -.454E-02 -.461E-07 0.502E-02 -.330E+02 -.103E-04 0.497E+02 0.611E+02 0.677E-11 -.268E+02 -.281E+02 -.271E-19 -.228E+02 0.454E-02 0.461E-07 -.502E-02 -.720E+02 0.312E-05 -.362E+02 0.799E+02 0.303E-12 0.377E+02 -.784E+01 -.847E-21 -.144E+01 0.181E-03 -.417E-07 0.925E-04 0.720E+02 -.312E-05 0.362E+02 -.799E+02 -.380E-14 -.377E+02 0.784E+01 0.847E-21 0.144E+01 -.181E-03 0.417E-07 -.925E-04 0.319E+02 -.120E-05 -.915E+02 -.359E+02 -.575E-12 0.989E+02 0.402E+01 0.000E+00 -.745E+01 0.199E-03 0.133E-07 0.368E-03 -.319E+02 0.120E-05 0.915E+02 0.359E+02 0.892E-12 -.989E+02 -.402E+01 0.000E+00 0.745E+01 -.199E-03 -.133E-07 -.368E-03 -.533E+02 0.269E-05 -.381E+02 0.601E+02 -.144E-11 0.409E+02 -.678E+01 0.847E-21 -.278E+01 0.118E-03 -.450E-07 0.255E-03 0.533E+02 -.269E-05 0.381E+02 -.601E+02 0.656E-12 -.409E+02 0.678E+01 -.847E-21 0.278E+01 -.118E-03 0.450E-07 -.255E-03 0.478E+02 0.973E-06 -.891E+02 -.530E+02 -.167E-11 0.959E+02 0.515E+01 0.847E-21 -.667E+01 -.316E-04 0.948E-08 0.104E-03 -.478E+02 -.973E-06 0.891E+02 0.530E+02 0.361E-12 -.959E+02 -.515E+01 -.847E-21 0.667E+01 0.316E-04 -.948E-08 -.104E-03 -.362E+02 0.275E+02 -.480E+02 0.406E+02 -.295E+02 0.531E+02 -.440E+01 0.195E+01 -.511E+01 0.174E-03 -.909E-04 -.242E-03 0.362E+02 0.275E+02 0.480E+02 -.406E+02 -.295E+02 -.531E+02 0.440E+01 0.195E+01 0.511E+01 -.174E-03 -.909E-04 0.242E-03 0.362E+02 -.275E+02 0.480E+02 -.406E+02 0.295E+02 -.531E+02 0.440E+01 -.195E+01 0.511E+01 -.174E-03 0.909E-04 0.242E-03 -.362E+02 -.275E+02 -.480E+02 0.406E+02 0.295E+02 0.531E+02 -.440E+01 -.195E+01 -.511E+01 0.174E-03 0.909E-04 -.242E-03 0.400E+02 0.656E+02 0.200E+02 -.441E+02 -.717E+02 -.219E+02 0.412E+01 0.612E+01 0.192E+01 0.401E-03 0.185E-03 -.155E-03 -.400E+02 0.656E+02 -.200E+02 0.441E+02 -.717E+02 0.219E+02 -.412E+01 0.612E+01 -.192E+01 -.401E-03 0.185E-03 0.155E-03 -.400E+02 -.656E+02 -.200E+02 0.441E+02 0.717E+02 0.219E+02 -.412E+01 -.612E+01 -.192E+01 -.401E-03 -.185E-03 0.155E-03 0.400E+02 -.656E+02 0.200E+02 -.441E+02 0.717E+02 -.219E+02 0.412E+01 -.612E+01 0.192E+01 0.401E-03 -.185E-03 -.155E-03 -.622E+02 -.180E+02 0.465E+02 0.691E+02 0.176E+02 -.501E+02 -.693E+01 0.419E+00 0.367E+01 -.162E-03 0.404E-03 -.773E-04 0.622E+02 -.180E+02 -.465E+02 -.691E+02 0.176E+02 0.501E+02 0.693E+01 0.419E+00 -.367E+01 0.162E-03 0.404E-03 0.773E-04 0.622E+02 0.180E+02 -.465E+02 -.691E+02 -.176E+02 0.501E+02 0.693E+01 -.419E+00 -.367E+01 0.162E-03 -.404E-03 0.773E-04 -.622E+02 0.180E+02 0.465E+02 0.691E+02 -.176E+02 -.501E+02 -.693E+01 -.419E+00 0.367E+01 -.162E-03 -.404E-03 -.773E-04 -.205E+02 -.458E+02 -.241E+02 0.219E+02 0.493E+02 0.309E+02 -.142E+01 -.358E+01 -.683E+01 0.169E-03 0.441E-03 -.406E-05 0.205E+02 -.458E+02 0.241E+02 -.219E+02 0.493E+02 -.309E+02 0.142E+01 -.358E+01 0.683E+01 -.169E-03 0.441E-03 0.406E-05 0.205E+02 0.458E+02 0.241E+02 -.219E+02 -.493E+02 -.309E+02 0.142E+01 0.358E+01 0.683E+01 -.169E-03 -.441E-03 0.406E-05 -.205E+02 0.458E+02 -.241E+02 0.219E+02 -.493E+02 0.309E+02 -.142E+01 0.358E+01 -.683E+01 0.169E-03 -.441E-03 -.406E-05 -.473E+02 0.223E+02 0.644E+02 0.521E+02 -.216E+02 -.712E+02 -.486E+01 -.696E+00 0.676E+01 0.460E-03 -.480E-03 0.948E-04 0.473E+02 0.223E+02 -.644E+02 -.521E+02 -.216E+02 0.712E+02 0.486E+01 -.696E+00 -.676E+01 -.460E-03 -.480E-03 -.947E-04 0.473E+02 -.223E+02 -.644E+02 -.521E+02 0.216E+02 0.712E+02 0.486E+01 0.696E+00 -.676E+01 -.460E-03 0.480E-03 -.948E-04 -.473E+02 -.223E+02 0.644E+02 0.521E+02 0.216E+02 -.712E+02 -.486E+01 0.696E+00 0.676E+01 0.460E-03 0.480E-03 0.947E-04 -.382E+02 0.566E+02 -.236E+02 0.418E+02 -.613E+02 0.292E+02 -.363E+01 0.472E+01 -.560E+01 -.154E-03 -.323E-05 0.158E-03 0.382E+02 0.566E+02 0.236E+02 -.418E+02 -.613E+02 -.292E+02 0.363E+01 0.472E+01 0.560E+01 0.154E-03 -.336E-05 -.158E-03 0.382E+02 -.566E+02 0.236E+02 -.418E+02 0.613E+02 -.292E+02 0.363E+01 -.472E+01 0.560E+01 0.154E-03 0.323E-05 -.158E-03 -.382E+02 -.566E+02 -.236E+02 0.418E+02 0.613E+02 0.292E+02 -.363E+01 -.472E+01 -.560E+01 -.154E-03 0.336E-05 0.158E-03 -.237E+01 0.800E+02 -.348E+01 0.303E+01 -.877E+02 0.293E+01 -.692E+00 0.764E+01 0.538E+00 0.478E-03 0.231E-04 0.331E-03 0.237E+01 0.800E+02 0.348E+01 -.303E+01 -.877E+02 -.293E+01 0.692E+00 0.764E+01 -.538E+00 -.478E-03 0.230E-04 -.331E-03 0.237E+01 -.800E+02 0.348E+01 -.303E+01 0.877E+02 -.293E+01 0.692E+00 -.764E+01 -.538E+00 -.478E-03 -.231E-04 -.331E-03 -.237E+01 -.800E+02 -.348E+01 0.303E+01 0.877E+02 0.293E+01 -.692E+00 -.764E+01 0.538E+00 0.478E-03 -.230E-04 0.331E-03 0.448E+02 -.104E+02 0.214E+02 -.515E+02 0.122E+02 -.252E+02 0.667E+01 -.176E+01 0.383E+01 0.426E-03 0.103E-03 0.359E-03 -.448E+02 -.104E+02 -.214E+02 0.515E+02 0.122E+02 0.252E+02 -.667E+01 -.176E+01 -.383E+01 -.426E-03 0.103E-03 -.359E-03 -.448E+02 0.104E+02 -.214E+02 0.515E+02 -.122E+02 0.252E+02 -.667E+01 0.176E+01 -.383E+01 -.426E-03 -.103E-03 -.359E-03 0.448E+02 0.104E+02 0.214E+02 -.515E+02 -.122E+02 -.252E+02 0.667E+01 0.176E+01 0.383E+01 0.426E-03 -.103E-03 0.359E-03 -.592E+02 -.150E-05 0.158E+02 0.663E+02 -.406E-12 -.183E+02 -.704E+01 0.000E+00 0.243E+01 0.642E-04 -.422E-07 0.412E-04 0.592E+02 0.150E-05 -.158E+02 -.663E+02 0.556E-12 0.183E+02 0.704E+01 0.000E+00 -.243E+01 -.642E-04 0.422E-07 -.412E-04 0.134E+02 0.885E-07 -.793E+02 -.139E+02 -.126E-11 0.874E+02 0.440E+00 0.424E-21 -.810E+01 -.376E-03 -.434E-07 -.188E-03 -.134E+02 -.885E-07 0.793E+02 0.139E+02 0.778E-12 -.874E+02 -.440E+00 -.424E-21 0.810E+01 0.376E-03 0.434E-07 0.188E-03 ----------------------------------------------------------------------------------------------- -.328E-10 -.143E-09 -.312E-09 -.586E-12 -.684E-12 0.156E-12 -.977E-14 -.533E-14 -.533E-14 -.144E-10 -.161E-10 -.187E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37979 0.00000 3.89241 -0.000810 0.000000 0.000739 5.49818 0.00000 5.43721 0.000810 0.000000 -0.000739 2.97485 0.00000 8.76995 -0.000939 0.000000 -0.000426 15.90312 0.00000 0.55967 0.000939 0.000000 0.000426 22.86818 4.95068 7.81833 -0.001074 -0.001306 0.003032 15.74933 4.95068 1.40875 0.001074 -0.001306 -0.003032 5.87956 3.04687 1.46002 0.001074 0.001306 -0.003032 12.99841 3.04687 7.86960 -0.001074 0.001306 0.003032 9.43899 0.00000 4.66481 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50410 3.99878 4.69045 0.000000 0.000000 -0.000000 14.37387 3.99878 4.63918 0.000000 0.000000 -0.000000 19.55792 4.00511 2.20828 0.002769 -0.003563 0.010332 19.05959 4.00511 7.01879 -0.002769 -0.003563 -0.010332 9.18982 3.99244 7.07007 -0.002769 0.003563 -0.010332 9.68815 3.99244 2.25956 0.002769 0.003563 0.010332 21.19745 5.28161 4.76351 -0.049744 -0.026777 0.002691 17.42006 5.28161 4.46357 0.049744 -0.026777 -0.002691 7.55029 2.71595 4.51484 0.049744 0.026777 -0.002691 11.32768 2.71595 4.81478 -0.049744 0.026777 0.002691 16.94601 2.72832 9.22721 0.003656 -0.005665 -0.014747 21.67151 2.72832 -0.00013 -0.003656 -0.005665 0.014747 11.80173 5.26923 0.05114 -0.003656 0.005665 0.014747 7.07624 5.26923 9.27848 0.003656 0.005665 -0.014747 3.85985 0.00000 2.55243 -0.001099 0.000000 0.007386 15.01812 0.00000 6.77719 0.001099 0.000000 -0.007386 2.23369 0.00000 5.72319 -0.000830 0.000000 0.009824 16.64428 0.00000 3.60644 0.000830 0.000000 -0.009824 23.23937 6.21329 1.15936 -0.001523 0.002190 0.000339 15.37814 6.21329 8.06772 0.001523 0.002190 -0.000339 5.50837 1.78426 8.11899 0.001523 -0.002190 -0.000339 13.36960 1.78426 1.21063 -0.001523 -0.002190 0.000339 20.33794 3.85160 8.57977 0.011341 0.003069 -0.000959 18.27957 3.85160 0.64731 -0.011341 0.003069 0.000959 8.40980 4.14595 0.69858 -0.011341 -0.003069 0.000959 10.46817 4.14595 8.63104 0.011341 -0.003069 -0.000959 20.78211 4.15532 3.89584 0.015696 -0.001831 -0.025177 17.83540 4.15532 5.33124 -0.015696 -0.001831 0.025177 7.96563 3.84224 5.38251 -0.015696 0.001831 0.025177 10.91234 3.84224 3.94711 0.015696 0.001831 -0.025177 20.61608 5.12064 6.10846 0.017790 0.015869 0.023939 18.00144 5.12064 3.11862 -0.017790 0.015869 -0.023939 8.13167 2.87691 3.16989 -0.017790 -0.015869 -0.023939 10.74631 2.87691 6.15973 0.017790 -0.015869 0.023939 20.75352 6.57989 4.14880 0.022773 0.004132 -0.001007 17.86399 6.57989 5.07827 -0.022773 0.004132 0.001007 7.99422 1.41766 5.12955 -0.022773 -0.004132 0.001007 10.88375 1.41766 4.20008 0.022773 -0.004132 -0.001007 20.29277 1.43707 8.85600 0.015210 -0.000747 -0.008695 18.32474 1.43707 0.37108 -0.015210 -0.000747 0.008695 8.45497 6.56048 0.42235 -0.015210 0.000747 0.008695 10.42300 6.56048 8.90727 0.015210 0.000747 -0.008695 21.14091 2.92327 1.38337 0.004821 0.004931 0.001930 17.47661 2.92327 7.84371 -0.004821 0.004931 -0.001930 7.60684 5.07428 7.89498 -0.004821 -0.004931 -0.001930 11.27114 5.07428 1.43464 0.004821 -0.004931 0.001930 22.68379 5.35160 4.86442 -0.015151 0.014717 -0.001003 15.93373 5.35160 4.36266 0.015151 0.014717 0.001003 6.06396 2.64595 4.41393 0.015151 -0.014717 0.001003 12.81401 2.64595 4.91569 -0.015151 -0.014717 -0.001003 3.40277 2.68233 0.11724 -0.023635 0.002999 -0.006038 15.47520 2.68233 9.21238 0.023635 0.002999 0.006038 25.34497 5.31522 9.16111 0.023635 -0.002999 0.006038 13.27254 5.31522 0.06597 -0.023635 -0.002999 -0.006038 0.69969 0.00000 1.95977 0.038082 0.000000 0.003355 18.17828 0.00000 7.36985 -0.038082 0.000000 -0.003355 9.97331 0.00000 6.62032 -0.002582 0.000000 -0.003595 8.90466 0.00000 2.70930 0.002582 0.000000 0.003595 3.60658 2.74731 6.07988 -0.000526 -0.000248 0.000026 15.27139 2.74731 3.24974 0.000526 -0.000248 -0.000026 25.14116 5.25024 3.19847 0.000526 0.000248 -0.000026 13.47635 5.25024 6.02861 -0.000526 0.000248 0.000026 20.26185 5.81983 1.51928 0.007056 0.003159 0.004608 18.35566 5.81983 7.70780 -0.007056 0.003159 -0.004608 8.48589 2.17772 7.75907 -0.007056 -0.003159 -0.004608 10.39208 2.17772 1.57055 0.007056 -0.003159 0.004608 19.74737 2.25770 6.12667 0.006595 -0.000150 0.001208 18.87014 2.25770 3.10041 -0.006595 -0.000150 -0.001208 9.00037 5.73986 3.15168 -0.006595 0.000150 -0.001208 9.87760 5.73986 6.17794 0.006595 0.000150 0.001208 3.59186 2.98327 3.17252 -0.001776 -0.001454 -0.001856 15.28611 2.98327 6.15711 0.001776 -0.001454 0.001856 25.15588 5.01428 6.10584 0.001776 0.001454 0.001856 13.46163 5.01428 3.12124 -0.001776 0.001454 -0.001856 12.24435 0.00000 7.88672 0.004505 0.000000 -0.012499 6.63362 0.00000 1.44290 -0.004505 0.000000 0.012499 1.66484 0.00000 2.15457 -0.041751 0.000000 -0.003793 17.21314 0.00000 7.17505 0.041751 0.000000 0.003793 0.24974 0.00000 2.82072 -0.009313 0.000000 0.008151 18.62823 0.00000 6.50891 0.009313 0.000000 -0.008151 10.89232 0.00000 7.01361 0.004769 0.000000 0.009955 7.98565 0.00000 2.31601 -0.004769 0.000000 -0.009955 9.38328 0.00000 7.39250 0.005767 0.000000 0.002332 9.49469 0.00000 1.93713 -0.005767 0.000000 -0.002332 4.23246 2.44493 6.80795 0.001356 -0.000972 -0.003351 14.64551 2.44493 2.52167 -0.001356 -0.000972 0.003351 24.51528 5.55262 2.47040 -0.001356 0.000972 0.003351 14.10223 5.55262 6.75668 0.001356 0.000972 -0.003351 3.08354 1.93873 5.83974 0.001997 0.004707 0.004723 15.79444 1.93873 3.48988 -0.001997 0.004707 -0.004723 25.66421 6.05882 3.43861 -0.001997 -0.004707 -0.004723 12.95331 6.05882 5.78847 0.001997 -0.004707 0.004723 21.14541 5.77024 1.07867 -0.002367 0.000357 0.001016 17.47210 5.77024 8.14841 0.002367 0.000357 -0.001016 7.60233 2.22731 8.19969 0.002367 -0.000357 -0.001016 11.27564 2.22731 1.12994 -0.002367 -0.000357 0.001016 20.46276 6.26787 2.37764 -0.001659 -0.001389 -0.002120 18.15476 6.26787 6.84944 0.001659 -0.001389 0.002120 8.28499 1.72968 6.90071 0.001659 0.001389 0.002120 10.59298 1.72968 2.42891 -0.001659 0.001389 -0.002120 20.33559 2.33126 5.35078 -0.004240 0.014603 -0.007596 18.28192 2.33126 3.87630 0.004240 0.014603 0.007596 8.41215 5.66630 3.92758 0.004240 -0.014603 0.007596 10.46582 5.66630 5.40205 -0.004240 -0.014603 -0.007596 20.20481 1.69170 6.78557 0.005518 0.000812 -0.015376 18.41270 1.69170 2.44151 -0.005518 0.000812 0.015376 8.54293 6.30585 2.49278 -0.005518 -0.000812 0.015376 10.33504 6.30585 6.83684 0.005518 -0.000812 -0.015376 3.67329 1.99938 3.09716 -0.000028 0.007894 0.000573 15.20468 1.99938 6.23247 0.000028 0.007894 -0.000573 25.07445 5.99817 6.18119 0.000028 -0.007894 -0.000573 13.54306 5.99817 3.04588 -0.000028 -0.007894 0.000573 22.49333 3.19049 2.58750 0.001619 -0.001703 0.001408 16.12418 3.19049 6.63957 -0.001619 -0.001703 -0.001408 6.25441 4.80706 6.69085 -0.001619 0.001703 -0.001408 12.62356 4.80706 2.63878 0.001619 0.001703 0.001408 13.19263 0.00000 7.59079 0.004669 0.000000 -0.007220 5.68535 0.00000 1.73883 -0.004669 0.000000 0.007220 12.21833 0.00000 8.86798 0.002871 0.000000 0.006056 6.65964 0.00000 0.46164 -0.002871 0.000000 -0.006056 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2228710621 eV energy without entropy= -689.2228710621 energy(sigma->0) = -689.22287106 d Force = 0.2212076E-04[ 0.113E-04, 0.330E-04] d Energy = 0.1675958E-04 0.536E-05 d Force =-0.8700301E-01[-0.871E-01,-0.869E-01] d Ewald =-0.2299949E+00 0.143E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1172963E-02 (-0.5867815E-02) number of electron 559.9999950 magnetization augmentation part 35.1142293 magnetization free energy = -0.676519891731E+03 energy without entropy= -0.676519891731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1010201E-03 (-0.1343723E-03) number of electron 559.9999950 magnetization augmentation part 35.1125830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9633 0.9633 free energy = -0.676519992751E+03 energy without entropy= -0.676519992751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7253482E-05 (-0.3812090E-05) number of electron 559.9999950 magnetization augmentation part 35.1125830 magnetization free energy = -0.676519985497E+03 energy without entropy= -0.676519985497E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2798 2 -35.2798 3 -34.8998 4 -34.8998 5 -34.8109 6 -34.8109 7 -34.8109 8 -34.8109 9 -38.9056 10 -38.9272 11 -38.8427 12 -38.8427 13 -38.8303 14 -38.8303 15 -38.8303 16 -38.8303 17 -95.0255 18 -95.0255 19 -95.0255 20 -95.0255 21 -94.6822 22 -94.6822 23 -94.6822 24 -94.6822 25 -93.7622 26 -93.7622 27 -93.2254 28 -93.2254 29 -93.0976 30 -93.0976 31 -93.0976 32 -93.0976 33 -74.2673 34 -74.2673 35 -74.2673 36 -74.2673 37 -74.5450 38 -74.5450 39 -74.5450 40 -74.5450 41 -74.4940 42 -74.4940 43 -74.4940 44 -74.4940 45 -74.7082 46 -74.7082 47 -74.7082 48 -74.7082 49 -74.3888 50 -74.3888 51 -74.3888 52 -74.3888 53 -74.3530 54 -74.3530 55 -74.3530 56 -74.3530 57 -74.6160 58 -74.6160 59 -74.6160 60 -74.6160 61 -74.0217 62 -74.0217 63 -74.0217 64 -74.0217 65 -75.0156 66 -75.0156 67 -74.6972 68 -74.6972 69 -74.9401 70 -74.9401 71 -74.9401 72 -74.9401 73 -74.6923 74 -74.6923 75 -74.6923 76 -74.6923 77 -75.2672 78 -75.2671 79 -75.2672 80 -75.2671 81 -74.9356 82 -74.9356 83 -74.9356 84 -74.9356 85 -74.9355 86 -74.9355 87 -38.5136 88 -38.5136 89 -38.9393 90 -38.9393 91 -37.8416 92 -37.8416 93 -38.7747 94 -38.7747 95 -38.0738 96 -38.0739 97 -38.0738 98 -38.0739 99 -38.4030 100 -38.4031 101 -38.4030 102 -38.4031 103 -38.0891 104 -38.0892 105 -38.0891 106 -38.0892 107 -38.3109 108 -38.3109 109 -38.3109 110 -38.3109 111 -38.9440 112 -38.9439 113 -38.9440 114 -38.9439 115 -38.7880 116 -38.7880 117 -38.7880 118 -38.7880 119 -38.4283 120 -38.4283 121 -38.4283 122 -38.4283 123 -38.2307 124 -38.2307 125 -38.2307 126 -38.2307 127 -38.4288 128 -38.4288 129 -38.5769 130 -38.5769 E-fermi : -0.0518 XC(G=0): -8.6663 alpha+bet : -7.9154 Fermi energy: -0.0517534138 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0037 2.00000 2 -28.0037 2.00000 3 -27.6431 2.00000 4 -27.6430 2.00000 5 -27.5488 2.00000 6 -27.5488 2.00000 7 -27.5425 2.00000 8 -27.5424 2.00000 9 -23.4777 2.00000 10 -23.4681 2.00000 11 -23.4085 2.00000 12 -23.4053 2.00000 13 -23.1126 2.00000 14 -23.1071 2.00000 15 -23.0534 2.00000 16 -23.0486 2.00000 17 -20.0223 2.00000 18 -19.9931 2.00000 19 -19.9494 2.00000 20 -19.9149 2.00000 21 -19.7902 2.00000 22 -19.7684 2.00000 23 -19.7332 2.00000 24 -19.7303 2.00000 25 -19.6854 2.00000 26 -19.6593 2.00000 27 -19.6280 2.00000 28 -19.6255 2.00000 29 -19.5588 2.00000 30 -19.5508 2.00000 31 -19.5428 2.00000 32 -19.5346 2.00000 33 -19.5333 2.00000 34 -19.4986 2.00000 35 -19.4944 2.00000 36 -19.4843 2.00000 37 -19.3137 2.00000 38 -19.2845 2.00000 39 -19.2362 2.00000 40 -19.2351 2.00000 41 -19.2235 2.00000 42 -19.2175 2.00000 43 -19.1874 2.00000 44 -19.1823 2.00000 45 -19.1776 2.00000 46 -19.1747 2.00000 47 -19.1270 2.00000 48 -19.1138 2.00000 49 -19.0959 2.00000 50 -19.0617 2.00000 51 -18.9555 2.00000 52 -18.9165 2.00000 53 -18.9153 2.00000 54 -18.9067 2.00000 55 -18.8728 2.00000 56 -18.8565 2.00000 57 -18.8539 2.00000 58 -18.8513 2.00000 59 -18.8151 2.00000 60 -18.7964 2.00000 61 -18.7601 2.00000 62 -18.7370 2.00000 63 -13.4390 2.00000 64 -13.4375 2.00000 65 -12.8786 2.00000 66 -12.8729 2.00000 67 -12.8176 2.00000 68 -12.8144 2.00000 69 -12.7362 2.00000 70 -12.7338 2.00000 71 -11.5160 2.00000 72 -11.5159 2.00000 73 -11.5092 2.00000 74 -11.5069 2.00000 75 -11.4770 2.00000 76 -11.4770 2.00000 77 -11.1826 2.00000 78 -11.1776 2.00000 79 -11.1573 2.00000 80 -11.1519 2.00000 81 -11.1511 2.00000 82 -11.1467 2.00000 83 -11.1272 2.00000 84 -11.1236 2.00000 85 -11.0983 2.00000 86 -11.0947 2.00000 87 -11.0693 2.00000 88 -11.0652 2.00000 89 -11.0460 2.00000 90 -11.0415 2.00000 91 -11.0395 2.00000 92 -11.0395 2.00000 93 -11.0298 2.00000 94 -11.0279 2.00000 95 -9.4945 2.00000 96 -9.3163 2.00000 97 -9.2852 2.00000 98 -9.1095 2.00000 99 -9.0561 2.00000 100 -8.8148 2.00000 101 -8.8086 2.00000 102 -8.6622 2.00000 103 -8.0910 2.00000 104 -7.9400 2.00000 105 -7.8521 2.00000 106 -7.7178 2.00000 107 -7.6916 2.00000 108 -7.6855 2.00000 109 -7.6546 2.00000 110 -7.6208 2.00000 111 -7.5915 2.00000 112 -7.5190 2.00000 113 -7.4803 2.00000 114 -7.4596 2.00000 115 -7.4425 2.00000 116 -7.4277 2.00000 117 -7.4045 2.00000 118 -7.3403 2.00000 119 -7.3320 2.00000 120 -7.3018 2.00000 121 -7.2545 2.00000 122 -7.1855 2.00000 123 -7.1696 2.00000 124 -7.0670 2.00000 125 -7.0276 2.00000 126 -6.9715 2.00000 127 -6.9658 2.00000 128 -6.8563 2.00000 129 -6.7938 2.00000 130 -6.7406 2.00000 131 -6.6559 2.00000 132 -6.6507 2.00000 133 -6.6392 2.00000 134 -6.6001 2.00000 135 -6.5664 2.00000 136 -6.5281 2.00000 137 -6.3773 2.00000 138 -6.3772 2.00000 139 -6.3326 2.00000 140 -6.2415 2.00000 141 -6.2172 2.00000 142 -6.1938 2.00000 143 -6.0962 2.00000 144 -6.0860 2.00000 145 -5.9362 2.00000 146 -5.9355 2.00000 147 -5.7485 2.00000 148 -5.7058 2.00000 149 -5.3569 2.00000 150 -5.3185 2.00000 151 -5.1848 2.00000 152 -5.1638 2.00000 153 -4.9465 2.00000 154 -4.8630 2.00000 155 -4.8624 2.00000 156 -4.8461 2.00000 157 -4.7715 2.00000 158 -4.6919 2.00000 159 -4.6421 2.00000 160 -4.5916 2.00000 161 -4.5851 2.00000 162 -4.5390 2.00000 163 -4.4483 2.00000 164 -4.4350 2.00000 165 -4.3378 2.00000 166 -4.3040 2.00000 167 -4.1435 2.00000 168 -4.1295 2.00000 169 -3.8332 2.00000 170 -3.7527 2.00000 171 -3.7381 2.00000 172 -3.7129 2.00000 173 -3.6551 2.00000 174 -3.6151 2.00000 175 -3.5432 2.00000 176 -3.4985 2.00000 177 -3.4854 2.00000 178 -3.4510 2.00000 179 -3.4266 2.00000 180 -3.3638 2.00000 181 -3.2755 2.00000 182 -3.2702 2.00000 183 -3.2424 2.00000 184 -3.2314 2.00000 185 -3.2183 2.00000 186 -3.1915 2.00000 187 -3.1870 2.00000 188 -3.1481 2.00000 189 -3.1306 2.00000 190 -3.1017 2.00000 191 -3.0734 2.00000 192 -2.9986 2.00000 193 -2.9852 2.00000 194 -2.9790 2.00000 195 -2.9100 2.00000 196 -2.8648 2.00000 197 -2.8332 2.00000 198 -2.8263 2.00000 199 -2.8212 2.00000 200 -2.7585 2.00000 201 -2.7439 2.00000 202 -2.6957 2.00000 203 -2.5812 2.00000 204 -2.5656 2.00000 205 -2.5554 2.00000 206 -2.5250 2.00000 207 -2.5191 2.00000 208 -2.5003 2.00000 209 -2.4024 2.00000 210 -2.3804 2.00000 211 -2.3269 2.00000 212 -2.2985 2.00000 213 -2.2712 2.00000 214 -2.2448 2.00000 215 -2.2314 2.00000 216 -2.2266 2.00000 217 -2.1552 2.00000 218 -2.1304 2.00000 219 -2.0815 2.00000 220 -2.0169 2.00000 221 -1.9643 2.00000 222 -1.9567 2.00000 223 -1.9106 2.00000 224 -1.7752 2.00000 225 -1.7745 2.00000 226 -1.7520 2.00000 227 -1.7423 2.00000 228 -1.7046 2.00000 229 -1.5954 2.00000 230 -1.5834 2.00000 231 -1.5566 2.00000 232 -1.5434 2.00000 233 -1.5102 2.00000 234 -1.4978 2.00000 235 -1.4085 2.00000 236 -1.3881 2.00000 237 -1.3422 2.00000 238 -1.2845 2.00000 239 -1.2708 2.00000 240 -1.2385 2.00000 241 -1.2174 2.00000 242 -1.2013 2.00000 243 -1.1986 2.00000 244 -1.1986 2.00000 245 -1.1497 2.00000 246 -1.1038 2.00000 247 -1.0978 2.00000 248 -1.0719 2.00000 249 -1.0655 2.00000 250 -1.0531 2.00000 251 -1.0429 2.00000 252 -0.9815 2.00000 253 -0.9759 2.00000 254 -0.9592 2.00000 255 -0.9490 2.00000 256 -0.9249 2.00000 257 -0.9160 2.00000 258 -0.8890 2.00000 259 -0.8795 2.00000 260 -0.8685 2.00000 261 -0.8570 2.00000 262 -0.8565 2.00000 263 -0.8460 2.00000 264 -0.8268 2.00000 265 -0.8161 2.00000 266 -0.8132 2.00000 267 -0.7487 2.00000 268 -0.7309 2.00000 269 -0.7126 2.00000 270 -0.7067 2.00000 271 -0.6656 2.00000 272 -0.6520 2.00000 273 -0.6494 2.00000 274 -0.6478 2.00000 275 -0.5733 2.00000 276 -0.5568 2.00000 277 -0.5387 2.00000 278 -0.5350 2.00000 279 -0.3689 2.00000 280 -0.3526 2.00000 281 4.6522 0.00000 282 5.7822 0.00000 283 5.9995 0.00000 284 6.2875 0.00000 285 6.3982 0.00000 286 6.5922 0.00000 287 6.6276 0.00000 288 6.7217 0.00000 289 6.8794 0.00000 290 6.9285 0.00000 291 7.0799 0.00000 292 7.1414 0.00000 293 7.1463 0.00000 294 7.2143 0.00000 295 7.3144 0.00000 296 7.3180 0.00000 297 7.3790 0.00000 298 7.4075 0.00000 299 7.6201 0.00000 300 7.6656 0.00000 301 7.6681 0.00000 302 7.6989 0.00000 303 7.7661 0.00000 304 7.7811 0.00000 305 7.7834 0.00000 306 7.8119 0.00000 307 7.8292 0.00000 308 7.9044 0.00000 309 7.9341 0.00000 310 7.9896 0.00000 311 8.0062 0.00000 312 8.0244 0.00000 313 8.0286 0.00000 314 8.0806 0.00000 315 8.1340 0.00000 316 8.1470 0.00000 317 8.1521 0.00000 318 8.1683 0.00000 319 8.2208 0.00000 320 8.2631 0.00000 321 8.2765 0.00000 322 8.2793 0.00000 323 8.3320 0.00000 324 8.4198 0.00000 325 8.4243 0.00000 326 8.4254 0.00000 327 8.4708 0.00000 328 8.4867 0.00000 329 8.5235 0.00000 330 8.6028 0.00000 331 8.6598 0.00000 332 8.6802 0.00000 333 8.6821 0.00000 334 8.6847 0.00000 335 8.7420 0.00000 336 8.7648 0.00000 337 8.7977 0.00000 338 8.8011 0.00000 339 8.9184 0.00000 340 8.9305 0.00000 341 8.9434 0.00000 342 8.9643 0.00000 343 8.9860 0.00000 344 9.0033 0.00000 345 9.0380 0.00000 346 9.0521 0.00000 347 9.1199 0.00000 348 9.1571 0.00000 349 9.1750 0.00000 350 9.1985 0.00000 351 9.2405 0.00000 352 9.2630 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0037 2.00000 2 -28.0037 2.00000 3 -27.6431 2.00000 4 -27.6431 2.00000 5 -27.5488 2.00000 6 -27.5488 2.00000 7 -27.5425 2.00000 8 -27.5425 2.00000 9 -23.4769 2.00000 10 -23.4689 2.00000 11 -23.4093 2.00000 12 -23.4044 2.00000 13 -23.1131 2.00000 14 -23.1066 2.00000 15 -23.0529 2.00000 16 -23.0492 2.00000 17 -20.0220 2.00000 18 -19.9935 2.00000 19 -19.9489 2.00000 20 -19.9157 2.00000 21 -19.7883 2.00000 22 -19.7678 2.00000 23 -19.7338 2.00000 24 -19.7321 2.00000 25 -19.6855 2.00000 26 -19.6576 2.00000 27 -19.6283 2.00000 28 -19.6279 2.00000 29 -19.5574 2.00000 30 -19.5527 2.00000 31 -19.5468 2.00000 32 -19.5347 2.00000 33 -19.5278 2.00000 34 -19.5007 2.00000 35 -19.4888 2.00000 36 -19.4876 2.00000 37 -19.3110 2.00000 38 -19.2866 2.00000 39 -19.2399 2.00000 40 -19.2311 2.00000 41 -19.2253 2.00000 42 -19.2197 2.00000 43 -19.1870 2.00000 44 -19.1831 2.00000 45 -19.1758 2.00000 46 -19.1747 2.00000 47 -19.1210 2.00000 48 -19.1193 2.00000 49 -19.0893 2.00000 50 -19.0671 2.00000 51 -18.9552 2.00000 52 -18.9166 2.00000 53 -18.9160 2.00000 54 -18.9069 2.00000 55 -18.8733 2.00000 56 -18.8558 2.00000 57 -18.8530 2.00000 58 -18.8515 2.00000 59 -18.8152 2.00000 60 -18.7964 2.00000 61 -18.7602 2.00000 62 -18.7371 2.00000 63 -13.4383 2.00000 64 -13.4382 2.00000 65 -12.8762 2.00000 66 -12.8755 2.00000 67 -12.8163 2.00000 68 -12.8158 2.00000 69 -12.7351 2.00000 70 -12.7345 2.00000 71 -11.5163 2.00000 72 -11.5158 2.00000 73 -11.5084 2.00000 74 -11.5076 2.00000 75 -11.4771 2.00000 76 -11.4769 2.00000 77 -11.1805 2.00000 78 -11.1803 2.00000 79 -11.1573 2.00000 80 -11.1571 2.00000 81 -11.1455 2.00000 82 -11.1454 2.00000 83 -11.1267 2.00000 84 -11.1264 2.00000 85 -11.0961 2.00000 86 -11.0961 2.00000 87 -11.0672 2.00000 88 -11.0672 2.00000 89 -11.0443 2.00000 90 -11.0439 2.00000 91 -11.0397 2.00000 92 -11.0395 2.00000 93 -11.0287 2.00000 94 -11.0287 2.00000 95 -9.4857 2.00000 96 -9.3365 2.00000 97 -9.2729 2.00000 98 -9.1377 2.00000 99 -9.0036 2.00000 100 -8.8659 2.00000 101 -8.7824 2.00000 102 -8.6642 2.00000 103 -8.0773 2.00000 104 -7.9651 2.00000 105 -7.8542 2.00000 106 -7.7048 2.00000 107 -7.6930 2.00000 108 -7.6819 2.00000 109 -7.6455 2.00000 110 -7.6382 2.00000 111 -7.5603 2.00000 112 -7.5503 2.00000 113 -7.4811 2.00000 114 -7.4416 2.00000 115 -7.4298 2.00000 116 -7.4245 2.00000 117 -7.3803 2.00000 118 -7.3728 2.00000 119 -7.3215 2.00000 120 -7.3119 2.00000 121 -7.2433 2.00000 122 -7.1857 2.00000 123 -7.1573 2.00000 124 -7.0889 2.00000 125 -7.0167 2.00000 126 -6.9932 2.00000 127 -6.9730 2.00000 128 -6.9338 2.00000 129 -6.7463 2.00000 130 -6.7151 2.00000 131 -6.6807 2.00000 132 -6.6488 2.00000 133 -6.6141 2.00000 134 -6.5715 2.00000 135 -6.5659 2.00000 136 -6.5271 2.00000 137 -6.4256 2.00000 138 -6.3470 2.00000 139 -6.3424 2.00000 140 -6.2355 2.00000 141 -6.2276 2.00000 142 -6.1946 2.00000 143 -6.0909 2.00000 144 -6.0885 2.00000 145 -5.9442 2.00000 146 -5.9258 2.00000 147 -5.7392 2.00000 148 -5.7152 2.00000 149 -5.3462 2.00000 150 -5.3252 2.00000 151 -5.2078 2.00000 152 -5.1599 2.00000 153 -4.9151 2.00000 154 -4.9000 2.00000 155 -4.8440 2.00000 156 -4.7994 2.00000 157 -4.7647 2.00000 158 -4.7344 2.00000 159 -4.6134 2.00000 160 -4.5946 2.00000 161 -4.5815 2.00000 162 -4.5634 2.00000 163 -4.4441 2.00000 164 -4.4346 2.00000 165 -4.3320 2.00000 166 -4.3287 2.00000 167 -4.1522 2.00000 168 -4.1244 2.00000 169 -3.8440 2.00000 170 -3.7670 2.00000 171 -3.7180 2.00000 172 -3.7082 2.00000 173 -3.6460 2.00000 174 -3.6218 2.00000 175 -3.5618 2.00000 176 -3.5246 2.00000 177 -3.4652 2.00000 178 -3.4591 2.00000 179 -3.4179 2.00000 180 -3.3832 2.00000 181 -3.2742 2.00000 182 -3.2480 2.00000 183 -3.2357 2.00000 184 -3.2247 2.00000 185 -3.1978 2.00000 186 -3.1829 2.00000 187 -3.1719 2.00000 188 -3.1716 2.00000 189 -3.1364 2.00000 190 -3.0999 2.00000 191 -3.0754 2.00000 192 -2.9953 2.00000 193 -2.9874 2.00000 194 -2.9595 2.00000 195 -2.9283 2.00000 196 -2.8876 2.00000 197 -2.8733 2.00000 198 -2.8238 2.00000 199 -2.7950 2.00000 200 -2.7378 2.00000 201 -2.7184 2.00000 202 -2.7052 2.00000 203 -2.5719 2.00000 204 -2.5595 2.00000 205 -2.5455 2.00000 206 -2.5322 2.00000 207 -2.5218 2.00000 208 -2.5061 2.00000 209 -2.4137 2.00000 210 -2.3762 2.00000 211 -2.3132 2.00000 212 -2.3108 2.00000 213 -2.2652 2.00000 214 -2.2534 2.00000 215 -2.2165 2.00000 216 -2.2115 2.00000 217 -2.1611 2.00000 218 -2.1349 2.00000 219 -2.1218 2.00000 220 -2.0023 2.00000 221 -1.9736 2.00000 222 -1.9510 2.00000 223 -1.8990 2.00000 224 -1.7853 2.00000 225 -1.7816 2.00000 226 -1.7497 2.00000 227 -1.7313 2.00000 228 -1.7211 2.00000 229 -1.5912 2.00000 230 -1.5885 2.00000 231 -1.5421 2.00000 232 -1.5380 2.00000 233 -1.5191 2.00000 234 -1.4665 2.00000 235 -1.4114 2.00000 236 -1.4005 2.00000 237 -1.3417 2.00000 238 -1.2884 2.00000 239 -1.2811 2.00000 240 -1.2299 2.00000 241 -1.2264 2.00000 242 -1.2046 2.00000 243 -1.1915 2.00000 244 -1.1777 2.00000 245 -1.1450 2.00000 246 -1.1220 2.00000 247 -1.0998 2.00000 248 -1.0950 2.00000 249 -1.0614 2.00000 250 -1.0348 2.00000 251 -1.0260 2.00000 252 -1.0123 2.00000 253 -0.9852 2.00000 254 -0.9672 2.00000 255 -0.9394 2.00000 256 -0.9265 2.00000 257 -0.9254 2.00000 258 -0.8979 2.00000 259 -0.8969 2.00000 260 -0.8685 2.00000 261 -0.8668 2.00000 262 -0.8248 2.00000 263 -0.8244 2.00000 264 -0.8060 2.00000 265 -0.7963 2.00000 266 -0.7831 2.00000 267 -0.7722 2.00000 268 -0.7365 2.00000 269 -0.7241 2.00000 270 -0.7215 2.00000 271 -0.6832 2.00000 272 -0.6569 2.00000 273 -0.6547 2.00000 274 -0.6409 2.00000 275 -0.5773 2.00000 276 -0.5656 2.00000 277 -0.5607 2.00000 278 -0.4795 2.00000 279 -0.3777 2.00000 280 -0.3653 2.00000 281 5.0009 0.00000 282 5.1777 0.00000 283 6.1035 0.00000 284 6.1829 0.00000 285 6.4193 0.00000 286 6.6003 0.00000 287 6.6415 0.00000 288 6.7879 0.00000 289 6.9325 0.00000 290 7.0450 0.00000 291 7.1085 0.00000 292 7.1972 0.00000 293 7.2750 0.00000 294 7.2909 0.00000 295 7.3174 0.00000 296 7.3652 0.00000 297 7.3870 0.00000 298 7.4934 0.00000 299 7.5606 0.00000 300 7.5689 0.00000 301 7.6280 0.00000 302 7.6396 0.00000 303 7.7126 0.00000 304 7.7675 0.00000 305 7.7702 0.00000 306 7.8034 0.00000 307 7.8838 0.00000 308 7.9092 0.00000 309 7.9127 0.00000 310 7.9534 0.00000 311 7.9710 0.00000 312 8.0015 0.00000 313 8.0280 0.00000 314 8.0444 0.00000 315 8.0921 0.00000 316 8.0942 0.00000 317 8.1427 0.00000 318 8.1847 0.00000 319 8.2205 0.00000 320 8.2473 0.00000 321 8.3027 0.00000 322 8.3089 0.00000 323 8.3482 0.00000 324 8.4001 0.00000 325 8.4415 0.00000 326 8.4492 0.00000 327 8.4782 0.00000 328 8.4819 0.00000 329 8.5243 0.00000 330 8.5355 0.00000 331 8.5789 0.00000 332 8.6374 0.00000 333 8.6510 0.00000 334 8.7176 0.00000 335 8.7281 0.00000 336 8.8010 0.00000 337 8.8014 0.00000 338 8.8447 0.00000 339 8.8673 0.00000 340 8.9446 0.00000 341 8.9514 0.00000 342 8.9771 0.00000 343 8.9778 0.00000 344 9.0145 0.00000 345 9.0262 0.00000 346 9.0353 0.00000 347 9.1358 0.00000 348 9.1765 0.00000 349 9.1943 0.00000 350 9.2077 0.00000 351 9.2337 0.00000 352 9.2572 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0037 2.00000 2 -28.0037 2.00000 3 -27.6431 2.00000 4 -27.6430 2.00000 5 -27.5488 2.00000 6 -27.5488 2.00000 7 -27.5425 2.00000 8 -27.5424 2.00000 9 -23.4761 2.00000 10 -23.4697 2.00000 11 -23.4103 2.00000 12 -23.4036 2.00000 13 -23.1137 2.00000 14 -23.1060 2.00000 15 -23.0524 2.00000 16 -23.0498 2.00000 17 -20.0227 2.00000 18 -19.9928 2.00000 19 -19.9491 2.00000 20 -19.9154 2.00000 21 -19.7864 2.00000 22 -19.7680 2.00000 23 -19.7352 2.00000 24 -19.7327 2.00000 25 -19.6859 2.00000 26 -19.6561 2.00000 27 -19.6303 2.00000 28 -19.6285 2.00000 29 -19.5545 2.00000 30 -19.5541 2.00000 31 -19.5517 2.00000 32 -19.5340 2.00000 33 -19.5232 2.00000 34 -19.5030 2.00000 35 -19.4891 2.00000 36 -19.4863 2.00000 37 -19.3072 2.00000 38 -19.2888 2.00000 39 -19.2450 2.00000 40 -19.2288 2.00000 41 -19.2261 2.00000 42 -19.2213 2.00000 43 -19.1883 2.00000 44 -19.1777 2.00000 45 -19.1776 2.00000 46 -19.1759 2.00000 47 -19.1236 2.00000 48 -19.1124 2.00000 49 -19.0851 2.00000 50 -19.0736 2.00000 51 -18.9554 2.00000 52 -18.9164 2.00000 53 -18.9157 2.00000 54 -18.9079 2.00000 55 -18.8739 2.00000 56 -18.8547 2.00000 57 -18.8523 2.00000 58 -18.8520 2.00000 59 -18.8154 2.00000 60 -18.7963 2.00000 61 -18.7604 2.00000 62 -18.7372 2.00000 63 -13.4390 2.00000 64 -13.4375 2.00000 65 -12.8784 2.00000 66 -12.8734 2.00000 67 -12.8169 2.00000 68 -12.8147 2.00000 69 -12.7365 2.00000 70 -12.7332 2.00000 71 -11.5166 2.00000 72 -11.5156 2.00000 73 -11.5083 2.00000 74 -11.5077 2.00000 75 -11.4771 2.00000 76 -11.4769 2.00000 77 -11.1824 2.00000 78 -11.1778 2.00000 79 -11.1569 2.00000 80 -11.1528 2.00000 81 -11.1518 2.00000 82 -11.1461 2.00000 83 -11.1280 2.00000 84 -11.1231 2.00000 85 -11.0979 2.00000 86 -11.0956 2.00000 87 -11.0696 2.00000 88 -11.0649 2.00000 89 -11.0464 2.00000 90 -11.0409 2.00000 91 -11.0403 2.00000 92 -11.0390 2.00000 93 -11.0298 2.00000 94 -11.0279 2.00000 95 -9.4936 2.00000 96 -9.3111 2.00000 97 -9.2768 2.00000 98 -9.1246 2.00000 99 -9.0282 2.00000 100 -8.8535 2.00000 101 -8.8440 2.00000 102 -8.6105 2.00000 103 -8.0826 2.00000 104 -7.9534 2.00000 105 -7.8596 2.00000 106 -7.7353 2.00000 107 -7.6870 2.00000 108 -7.6814 2.00000 109 -7.6460 2.00000 110 -7.6217 2.00000 111 -7.6128 2.00000 112 -7.4889 2.00000 113 -7.4588 2.00000 114 -7.4542 2.00000 115 -7.4325 2.00000 116 -7.4225 2.00000 117 -7.3937 2.00000 118 -7.3521 2.00000 119 -7.3185 2.00000 120 -7.2994 2.00000 121 -7.2415 2.00000 122 -7.2163 2.00000 123 -7.1965 2.00000 124 -7.0902 2.00000 125 -7.0206 2.00000 126 -6.9736 2.00000 127 -6.9550 2.00000 128 -6.8926 2.00000 129 -6.8232 2.00000 130 -6.7476 2.00000 131 -6.6400 2.00000 132 -6.6315 2.00000 133 -6.6179 2.00000 134 -6.5672 2.00000 135 -6.5420 2.00000 136 -6.5392 2.00000 137 -6.4198 2.00000 138 -6.3724 2.00000 139 -6.3400 2.00000 140 -6.2322 2.00000 141 -6.2253 2.00000 142 -6.1880 2.00000 143 -6.1001 2.00000 144 -6.0825 2.00000 145 -5.9544 2.00000 146 -5.9136 2.00000 147 -5.7302 2.00000 148 -5.7246 2.00000 149 -5.3745 2.00000 150 -5.2773 2.00000 151 -5.2312 2.00000 152 -5.1565 2.00000 153 -4.9440 2.00000 154 -4.8946 2.00000 155 -4.8079 2.00000 156 -4.7960 2.00000 157 -4.7811 2.00000 158 -4.6875 2.00000 159 -4.6635 2.00000 160 -4.5788 2.00000 161 -4.5702 2.00000 162 -4.5626 2.00000 163 -4.5137 2.00000 164 -4.3748 2.00000 165 -4.3464 2.00000 166 -4.3353 2.00000 167 -4.1572 2.00000 168 -4.1194 2.00000 169 -3.8593 2.00000 170 -3.7429 2.00000 171 -3.7385 2.00000 172 -3.7006 2.00000 173 -3.6490 2.00000 174 -3.6408 2.00000 175 -3.5273 2.00000 176 -3.5107 2.00000 177 -3.4955 2.00000 178 -3.4323 2.00000 179 -3.4130 2.00000 180 -3.4031 2.00000 181 -3.2943 2.00000 182 -3.2708 2.00000 183 -3.2371 2.00000 184 -3.2210 2.00000 185 -3.1983 2.00000 186 -3.1752 2.00000 187 -3.1717 2.00000 188 -3.1599 2.00000 189 -3.1069 2.00000 190 -3.0995 2.00000 191 -3.0830 2.00000 192 -3.0209 2.00000 193 -3.0043 2.00000 194 -2.9448 2.00000 195 -2.9122 2.00000 196 -2.8821 2.00000 197 -2.8565 2.00000 198 -2.8112 2.00000 199 -2.7916 2.00000 200 -2.7382 2.00000 201 -2.7297 2.00000 202 -2.6866 2.00000 203 -2.5816 2.00000 204 -2.5692 2.00000 205 -2.5526 2.00000 206 -2.5383 2.00000 207 -2.5206 2.00000 208 -2.4886 2.00000 209 -2.4255 2.00000 210 -2.3743 2.00000 211 -2.3312 2.00000 212 -2.2761 2.00000 213 -2.2732 2.00000 214 -2.2666 2.00000 215 -2.2066 2.00000 216 -2.2010 2.00000 217 -2.1998 2.00000 218 -2.1133 2.00000 219 -2.0729 2.00000 220 -2.0299 2.00000 221 -1.9606 2.00000 222 -1.9597 2.00000 223 -1.9133 2.00000 224 -1.7968 2.00000 225 -1.7737 2.00000 226 -1.7692 2.00000 227 -1.7492 2.00000 228 -1.7069 2.00000 229 -1.5972 2.00000 230 -1.5729 2.00000 231 -1.5471 2.00000 232 -1.5260 2.00000 233 -1.5245 2.00000 234 -1.4597 2.00000 235 -1.4093 2.00000 236 -1.3953 2.00000 237 -1.3555 2.00000 238 -1.2842 2.00000 239 -1.2729 2.00000 240 -1.2612 2.00000 241 -1.2389 2.00000 242 -1.2038 2.00000 243 -1.1846 2.00000 244 -1.1842 2.00000 245 -1.1444 2.00000 246 -1.1267 2.00000 247 -1.0840 2.00000 248 -1.0793 2.00000 249 -1.0676 2.00000 250 -1.0427 2.00000 251 -1.0240 2.00000 252 -1.0078 2.00000 253 -0.9684 2.00000 254 -0.9619 2.00000 255 -0.9480 2.00000 256 -0.9145 2.00000 257 -0.9133 2.00000 258 -0.9003 2.00000 259 -0.8972 2.00000 260 -0.8913 2.00000 261 -0.8757 2.00000 262 -0.8384 2.00000 263 -0.8372 2.00000 264 -0.8098 2.00000 265 -0.7963 2.00000 266 -0.7748 2.00000 267 -0.7742 2.00000 268 -0.7203 2.00000 269 -0.7095 2.00000 270 -0.6999 2.00000 271 -0.6899 2.00000 272 -0.6765 2.00000 273 -0.6541 2.00000 274 -0.6417 2.00000 275 -0.5875 2.00000 276 -0.5646 2.00000 277 -0.5605 2.00000 278 -0.4891 2.00000 279 -0.3738 2.00000 280 -0.3559 2.00000 281 5.1821 0.00000 282 5.3961 0.00000 283 5.4454 0.00000 284 5.9797 0.00000 285 6.5400 0.00000 286 6.6598 0.00000 287 6.8716 0.00000 288 6.9498 0.00000 289 6.9521 0.00000 290 7.1089 0.00000 291 7.1220 0.00000 292 7.1430 0.00000 293 7.2657 0.00000 294 7.3473 0.00000 295 7.3729 0.00000 296 7.3812 0.00000 297 7.4031 0.00000 298 7.4533 0.00000 299 7.4539 0.00000 300 7.5457 0.00000 301 7.5683 0.00000 302 7.7370 0.00000 303 7.7436 0.00000 304 7.7594 0.00000 305 7.7865 0.00000 306 7.8321 0.00000 307 7.8406 0.00000 308 7.9105 0.00000 309 7.9221 0.00000 310 7.9398 0.00000 311 7.9633 0.00000 312 7.9747 0.00000 313 8.0387 0.00000 314 8.0495 0.00000 315 8.0678 0.00000 316 8.0983 0.00000 317 8.1361 0.00000 318 8.1401 0.00000 319 8.1807 0.00000 320 8.2397 0.00000 321 8.2492 0.00000 322 8.2512 0.00000 323 8.4084 0.00000 324 8.4114 0.00000 325 8.4363 0.00000 326 8.4478 0.00000 327 8.4854 0.00000 328 8.4950 0.00000 329 8.5691 0.00000 330 8.5697 0.00000 331 8.6240 0.00000 332 8.6935 0.00000 333 8.6941 0.00000 334 8.7475 0.00000 335 8.7480 0.00000 336 8.7824 0.00000 337 8.7854 0.00000 338 8.8058 0.00000 339 8.8192 0.00000 340 8.8433 0.00000 341 8.8967 0.00000 342 8.8969 0.00000 343 8.9251 0.00000 344 9.0274 0.00000 345 9.0555 0.00000 346 9.0573 0.00000 347 9.0587 0.00000 348 9.0964 0.00000 349 9.1284 0.00000 350 9.2128 0.00000 351 9.2343 0.00000 352 9.2373 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0037 2.00000 2 -28.0037 2.00000 3 -27.6431 2.00000 4 -27.6430 2.00000 5 -27.5488 2.00000 6 -27.5488 2.00000 7 -27.5425 2.00000 8 -27.5424 2.00000 9 -23.4774 2.00000 10 -23.4678 2.00000 11 -23.4083 2.00000 12 -23.4051 2.00000 13 -23.1129 2.00000 14 -23.1074 2.00000 15 -23.0535 2.00000 16 -23.0487 2.00000 17 -20.0296 2.00000 18 -20.0018 2.00000 19 -19.9426 2.00000 20 -19.9061 2.00000 21 -19.7845 2.00000 22 -19.7755 2.00000 23 -19.7307 2.00000 24 -19.7281 2.00000 25 -19.6796 2.00000 26 -19.6635 2.00000 27 -19.6282 2.00000 28 -19.6249 2.00000 29 -19.5604 2.00000 30 -19.5502 2.00000 31 -19.5496 2.00000 32 -19.5490 2.00000 33 -19.5290 2.00000 34 -19.4932 2.00000 35 -19.4863 2.00000 36 -19.4800 2.00000 37 -19.3101 2.00000 38 -19.2835 2.00000 39 -19.2359 2.00000 40 -19.2350 2.00000 41 -19.2220 2.00000 42 -19.2186 2.00000 43 -19.1888 2.00000 44 -19.1846 2.00000 45 -19.1738 2.00000 46 -19.1661 2.00000 47 -19.1220 2.00000 48 -19.1149 2.00000 49 -19.1039 2.00000 50 -19.0665 2.00000 51 -18.9547 2.00000 52 -18.9189 2.00000 53 -18.9166 2.00000 54 -18.9093 2.00000 55 -18.8729 2.00000 56 -18.8563 2.00000 57 -18.8547 2.00000 58 -18.8545 2.00000 59 -18.8145 2.00000 60 -18.7956 2.00000 61 -18.7600 2.00000 62 -18.7370 2.00000 63 -13.4414 2.00000 64 -13.4409 2.00000 65 -12.8806 2.00000 66 -12.8753 2.00000 67 -12.8076 2.00000 68 -12.8066 2.00000 69 -12.7367 2.00000 70 -12.7325 2.00000 71 -11.5170 2.00000 72 -11.5164 2.00000 73 -11.5093 2.00000 74 -11.5074 2.00000 75 -11.4802 2.00000 76 -11.4797 2.00000 77 -11.1831 2.00000 78 -11.1782 2.00000 79 -11.1578 2.00000 80 -11.1522 2.00000 81 -11.1508 2.00000 82 -11.1466 2.00000 83 -11.1288 2.00000 84 -11.1243 2.00000 85 -11.0982 2.00000 86 -11.0945 2.00000 87 -11.0696 2.00000 88 -11.0650 2.00000 89 -11.0450 2.00000 90 -11.0417 2.00000 91 -11.0410 2.00000 92 -11.0396 2.00000 93 -11.0301 2.00000 94 -11.0275 2.00000 95 -9.4575 2.00000 96 -9.2650 2.00000 97 -9.2448 2.00000 98 -9.0841 2.00000 99 -9.0618 2.00000 100 -8.8807 2.00000 101 -8.8770 2.00000 102 -8.7188 2.00000 103 -8.0538 2.00000 104 -7.9835 2.00000 105 -7.9115 2.00000 106 -7.7146 2.00000 107 -7.7084 2.00000 108 -7.6777 2.00000 109 -7.6514 2.00000 110 -7.6172 2.00000 111 -7.5950 2.00000 112 -7.5088 2.00000 113 -7.4917 2.00000 114 -7.4551 2.00000 115 -7.4391 2.00000 116 -7.4198 2.00000 117 -7.3926 2.00000 118 -7.3360 2.00000 119 -7.3101 2.00000 120 -7.2872 2.00000 121 -7.2866 2.00000 122 -7.1931 2.00000 123 -7.1429 2.00000 124 -7.0847 2.00000 125 -7.0405 2.00000 126 -6.9368 2.00000 127 -6.9149 2.00000 128 -6.8996 2.00000 129 -6.7471 2.00000 130 -6.7316 2.00000 131 -6.6759 2.00000 132 -6.6528 2.00000 133 -6.5933 2.00000 134 -6.5930 2.00000 135 -6.5585 2.00000 136 -6.5130 2.00000 137 -6.4060 2.00000 138 -6.3417 2.00000 139 -6.2801 2.00000 140 -6.2767 2.00000 141 -6.2658 2.00000 142 -6.1618 2.00000 143 -6.1334 2.00000 144 -6.1275 2.00000 145 -5.9444 2.00000 146 -5.9257 2.00000 147 -5.7449 2.00000 148 -5.7026 2.00000 149 -5.3637 2.00000 150 -5.2898 2.00000 151 -5.1651 2.00000 152 -5.1405 2.00000 153 -4.9808 2.00000 154 -4.8815 2.00000 155 -4.8413 2.00000 156 -4.8142 2.00000 157 -4.7930 2.00000 158 -4.6728 2.00000 159 -4.6608 2.00000 160 -4.6150 2.00000 161 -4.5881 2.00000 162 -4.5695 2.00000 163 -4.4721 2.00000 164 -4.3696 2.00000 165 -4.3141 2.00000 166 -4.2756 2.00000 167 -4.2338 2.00000 168 -4.2059 2.00000 169 -3.8184 2.00000 170 -3.8148 2.00000 171 -3.7744 2.00000 172 -3.6706 2.00000 173 -3.6092 2.00000 174 -3.5807 2.00000 175 -3.5159 2.00000 176 -3.4737 2.00000 177 -3.4023 2.00000 178 -3.3666 2.00000 179 -3.3584 2.00000 180 -3.3075 2.00000 181 -3.2934 2.00000 182 -3.2727 2.00000 183 -3.2119 2.00000 184 -3.2007 2.00000 185 -3.1967 2.00000 186 -3.1955 2.00000 187 -3.1511 2.00000 188 -3.1509 2.00000 189 -3.1305 2.00000 190 -3.1190 2.00000 191 -3.0740 2.00000 192 -3.0477 2.00000 193 -3.0468 2.00000 194 -2.9768 2.00000 195 -2.9414 2.00000 196 -2.9218 2.00000 197 -2.8915 2.00000 198 -2.8708 2.00000 199 -2.8113 2.00000 200 -2.7713 2.00000 201 -2.7474 2.00000 202 -2.6685 2.00000 203 -2.6249 2.00000 204 -2.6075 2.00000 205 -2.6070 2.00000 206 -2.5974 2.00000 207 -2.5317 2.00000 208 -2.5187 2.00000 209 -2.3980 2.00000 210 -2.3854 2.00000 211 -2.3293 2.00000 212 -2.3195 2.00000 213 -2.2440 2.00000 214 -2.2408 2.00000 215 -2.2043 2.00000 216 -2.1901 2.00000 217 -2.1493 2.00000 218 -2.0382 2.00000 219 -2.0115 2.00000 220 -2.0070 2.00000 221 -1.9610 2.00000 222 -1.9516 2.00000 223 -1.8698 2.00000 224 -1.7865 2.00000 225 -1.7592 2.00000 226 -1.7555 2.00000 227 -1.7497 2.00000 228 -1.7441 2.00000 229 -1.5664 2.00000 230 -1.5626 2.00000 231 -1.5437 2.00000 232 -1.5427 2.00000 233 -1.5184 2.00000 234 -1.4848 2.00000 235 -1.4321 2.00000 236 -1.4089 2.00000 237 -1.3435 2.00000 238 -1.3123 2.00000 239 -1.2802 2.00000 240 -1.2383 2.00000 241 -1.2094 2.00000 242 -1.1995 2.00000 243 -1.1891 2.00000 244 -1.1820 2.00000 245 -1.1531 2.00000 246 -1.1220 2.00000 247 -1.0911 2.00000 248 -1.0751 2.00000 249 -1.0561 2.00000 250 -1.0374 2.00000 251 -1.0057 2.00000 252 -1.0021 2.00000 253 -0.9752 2.00000 254 -0.9478 2.00000 255 -0.9414 2.00000 256 -0.9361 2.00000 257 -0.9148 2.00000 258 -0.9141 2.00000 259 -0.9004 2.00000 260 -0.8982 2.00000 261 -0.8672 2.00000 262 -0.8633 2.00000 263 -0.8500 2.00000 264 -0.8319 2.00000 265 -0.8154 2.00000 266 -0.7943 2.00000 267 -0.7545 2.00000 268 -0.7514 2.00000 269 -0.7372 2.00000 270 -0.7284 2.00000 271 -0.7259 2.00000 272 -0.6625 2.00000 273 -0.6515 2.00000 274 -0.6463 2.00000 275 -0.5752 2.00000 276 -0.5618 2.00000 277 -0.5550 2.00000 278 -0.5290 2.00000 279 -0.3723 2.00000 280 -0.3450 2.00000 281 5.2171 0.00000 282 5.4653 0.00000 283 6.2209 0.00000 284 6.2260 0.00000 285 6.3521 0.00000 286 6.4340 0.00000 287 6.5660 0.00000 288 6.7728 0.00000 289 6.7976 0.00000 290 6.8795 0.00000 291 7.0263 0.00000 292 7.0680 0.00000 293 7.1243 0.00000 294 7.1414 0.00000 295 7.2655 0.00000 296 7.3182 0.00000 297 7.3289 0.00000 298 7.3550 0.00000 299 7.3795 0.00000 300 7.6100 0.00000 301 7.6178 0.00000 302 7.6292 0.00000 303 7.7335 0.00000 304 7.7652 0.00000 305 7.7813 0.00000 306 7.8338 0.00000 307 7.8733 0.00000 308 7.9324 0.00000 309 7.9610 0.00000 310 8.0436 0.00000 311 8.0487 0.00000 312 8.0488 0.00000 313 8.0813 0.00000 314 8.0842 0.00000 315 8.1154 0.00000 316 8.1705 0.00000 317 8.2233 0.00000 318 8.2391 0.00000 319 8.2455 0.00000 320 8.2849 0.00000 321 8.3362 0.00000 322 8.3836 0.00000 323 8.3910 0.00000 324 8.3980 0.00000 325 8.4947 0.00000 326 8.5248 0.00000 327 8.5355 0.00000 328 8.5453 0.00000 329 8.5494 0.00000 330 8.5844 0.00000 331 8.5946 0.00000 332 8.7463 0.00000 333 8.7592 0.00000 334 8.7678 0.00000 335 8.7828 0.00000 336 8.7893 0.00000 337 8.8262 0.00000 338 8.8763 0.00000 339 8.8782 0.00000 340 8.9064 0.00000 341 8.9160 0.00000 342 8.9289 0.00000 343 8.9837 0.00000 344 8.9980 0.00000 345 9.0794 0.00000 346 9.0934 0.00000 347 9.0955 0.00000 348 9.1225 0.00000 349 9.1339 0.00000 350 9.1339 0.00000 351 9.2318 0.00000 352 9.2759 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0037 2.00000 2 -28.0037 2.00000 3 -27.6431 2.00000 4 -27.6431 2.00000 5 -27.5488 2.00000 6 -27.5488 2.00000 7 -27.5425 2.00000 8 -27.5425 2.00000 9 -23.4767 2.00000 10 -23.4687 2.00000 11 -23.4093 2.00000 12 -23.4043 2.00000 13 -23.1135 2.00000 14 -23.1069 2.00000 15 -23.0530 2.00000 16 -23.0493 2.00000 17 -20.0295 2.00000 18 -20.0022 2.00000 19 -19.9426 2.00000 20 -19.9067 2.00000 21 -19.7826 2.00000 22 -19.7747 2.00000 23 -19.7315 2.00000 24 -19.7307 2.00000 25 -19.6782 2.00000 26 -19.6641 2.00000 27 -19.6280 2.00000 28 -19.6266 2.00000 29 -19.5612 2.00000 30 -19.5541 2.00000 31 -19.5499 2.00000 32 -19.5445 2.00000 33 -19.5280 2.00000 34 -19.4930 2.00000 35 -19.4899 2.00000 36 -19.4771 2.00000 37 -19.3067 2.00000 38 -19.2863 2.00000 39 -19.2398 2.00000 40 -19.2308 2.00000 41 -19.2234 2.00000 42 -19.2202 2.00000 43 -19.1879 2.00000 44 -19.1854 2.00000 45 -19.1734 2.00000 46 -19.1680 2.00000 47 -19.1193 2.00000 48 -19.1166 2.00000 49 -19.0965 2.00000 50 -19.0718 2.00000 51 -18.9560 2.00000 52 -18.9191 2.00000 53 -18.9158 2.00000 54 -18.9096 2.00000 55 -18.8735 2.00000 56 -18.8559 2.00000 57 -18.8552 2.00000 58 -18.8535 2.00000 59 -18.8147 2.00000 60 -18.7957 2.00000 61 -18.7601 2.00000 62 -18.7372 2.00000 63 -13.4414 2.00000 64 -13.4410 2.00000 65 -12.8782 2.00000 66 -12.8778 2.00000 67 -12.8074 2.00000 68 -12.8067 2.00000 69 -12.7345 2.00000 70 -12.7344 2.00000 71 -11.5171 2.00000 72 -11.5167 2.00000 73 -11.5087 2.00000 74 -11.5079 2.00000 75 -11.4801 2.00000 76 -11.4798 2.00000 77 -11.1810 2.00000 78 -11.1809 2.00000 79 -11.1574 2.00000 80 -11.1571 2.00000 81 -11.1456 2.00000 82 -11.1455 2.00000 83 -11.1280 2.00000 84 -11.1277 2.00000 85 -11.0961 2.00000 86 -11.0960 2.00000 87 -11.0673 2.00000 88 -11.0672 2.00000 89 -11.0436 2.00000 90 -11.0433 2.00000 91 -11.0406 2.00000 92 -11.0404 2.00000 93 -11.0287 2.00000 94 -11.0286 2.00000 95 -9.4574 2.00000 96 -9.2646 2.00000 97 -9.2434 2.00000 98 -9.0789 2.00000 99 -9.0618 2.00000 100 -8.8913 2.00000 101 -8.8774 2.00000 102 -8.7147 2.00000 103 -8.0514 2.00000 104 -7.9867 2.00000 105 -7.9095 2.00000 106 -7.7203 2.00000 107 -7.7159 2.00000 108 -7.6629 2.00000 109 -7.6492 2.00000 110 -7.6145 2.00000 111 -7.5726 2.00000 112 -7.5666 2.00000 113 -7.5113 2.00000 114 -7.4409 2.00000 115 -7.4212 2.00000 116 -7.3893 2.00000 117 -7.3781 2.00000 118 -7.3615 2.00000 119 -7.3036 2.00000 120 -7.2859 2.00000 121 -7.2752 2.00000 122 -7.1967 2.00000 123 -7.1560 2.00000 124 -7.0804 2.00000 125 -7.0624 2.00000 126 -6.9278 2.00000 127 -6.9027 2.00000 128 -6.8913 2.00000 129 -6.7715 2.00000 130 -6.7321 2.00000 131 -6.6830 2.00000 132 -6.6789 2.00000 133 -6.5914 2.00000 134 -6.5618 2.00000 135 -6.5487 2.00000 136 -6.5381 2.00000 137 -6.3881 2.00000 138 -6.3061 2.00000 139 -6.3026 2.00000 140 -6.2860 2.00000 141 -6.2619 2.00000 142 -6.1541 2.00000 143 -6.1495 2.00000 144 -6.1274 2.00000 145 -5.9398 2.00000 146 -5.9286 2.00000 147 -5.7326 2.00000 148 -5.7161 2.00000 149 -5.3389 2.00000 150 -5.2993 2.00000 151 -5.1696 2.00000 152 -5.1631 2.00000 153 -4.9355 2.00000 154 -4.9351 2.00000 155 -4.8230 2.00000 156 -4.7968 2.00000 157 -4.7647 2.00000 158 -4.7355 2.00000 159 -4.6254 2.00000 160 -4.6035 2.00000 161 -4.6033 2.00000 162 -4.5762 2.00000 163 -4.4336 2.00000 164 -4.4232 2.00000 165 -4.3127 2.00000 166 -4.2826 2.00000 167 -4.2391 2.00000 168 -4.2000 2.00000 169 -3.8226 2.00000 170 -3.8193 2.00000 171 -3.7684 2.00000 172 -3.6584 2.00000 173 -3.6001 2.00000 174 -3.5953 2.00000 175 -3.5254 2.00000 176 -3.4597 2.00000 177 -3.3867 2.00000 178 -3.3574 2.00000 179 -3.3527 2.00000 180 -3.3364 2.00000 181 -3.3135 2.00000 182 -3.2559 2.00000 183 -3.2297 2.00000 184 -3.2160 2.00000 185 -3.1963 2.00000 186 -3.1779 2.00000 187 -3.1659 2.00000 188 -3.1339 2.00000 189 -3.1186 2.00000 190 -3.1047 2.00000 191 -3.0738 2.00000 192 -3.0603 2.00000 193 -3.0391 2.00000 194 -2.9634 2.00000 195 -2.9368 2.00000 196 -2.9156 2.00000 197 -2.8773 2.00000 198 -2.8647 2.00000 199 -2.7838 2.00000 200 -2.7785 2.00000 201 -2.7456 2.00000 202 -2.7387 2.00000 203 -2.6290 2.00000 204 -2.6246 2.00000 205 -2.6019 2.00000 206 -2.5795 2.00000 207 -2.5334 2.00000 208 -2.5235 2.00000 209 -2.3909 2.00000 210 -2.3581 2.00000 211 -2.3291 2.00000 212 -2.3148 2.00000 213 -2.2576 2.00000 214 -2.2496 2.00000 215 -2.1891 2.00000 216 -2.1807 2.00000 217 -2.1683 2.00000 218 -2.0539 2.00000 219 -2.0399 2.00000 220 -1.9724 2.00000 221 -1.9594 2.00000 222 -1.9535 2.00000 223 -1.8766 2.00000 224 -1.7775 2.00000 225 -1.7743 2.00000 226 -1.7655 2.00000 227 -1.7568 2.00000 228 -1.7434 2.00000 229 -1.5716 2.00000 230 -1.5554 2.00000 231 -1.5490 2.00000 232 -1.5383 2.00000 233 -1.4928 2.00000 234 -1.4793 2.00000 235 -1.4366 2.00000 236 -1.4022 2.00000 237 -1.3471 2.00000 238 -1.3231 2.00000 239 -1.2787 2.00000 240 -1.2336 2.00000 241 -1.2128 2.00000 242 -1.1991 2.00000 243 -1.1911 2.00000 244 -1.1812 2.00000 245 -1.1383 2.00000 246 -1.1334 2.00000 247 -1.1056 2.00000 248 -1.0615 2.00000 249 -1.0608 2.00000 250 -1.0316 2.00000 251 -1.0095 2.00000 252 -0.9934 2.00000 253 -0.9872 2.00000 254 -0.9856 2.00000 255 -0.9452 2.00000 256 -0.9397 2.00000 257 -0.9139 2.00000 258 -0.8997 2.00000 259 -0.8984 2.00000 260 -0.8831 2.00000 261 -0.8586 2.00000 262 -0.8469 2.00000 263 -0.8273 2.00000 264 -0.8173 2.00000 265 -0.8056 2.00000 266 -0.7952 2.00000 267 -0.7878 2.00000 268 -0.7578 2.00000 269 -0.7295 2.00000 270 -0.7268 2.00000 271 -0.7193 2.00000 272 -0.6803 2.00000 273 -0.6564 2.00000 274 -0.6488 2.00000 275 -0.5955 2.00000 276 -0.5790 2.00000 277 -0.5647 2.00000 278 -0.4755 2.00000 279 -0.3735 2.00000 280 -0.3634 2.00000 281 5.3862 0.00000 282 5.6956 0.00000 283 5.7974 0.00000 284 5.8745 0.00000 285 6.4094 0.00000 286 6.4737 0.00000 287 6.6119 0.00000 288 6.7446 0.00000 289 6.7577 0.00000 290 6.9036 0.00000 291 7.0957 0.00000 292 7.1040 0.00000 293 7.1636 0.00000 294 7.2701 0.00000 295 7.2935 0.00000 296 7.3707 0.00000 297 7.3735 0.00000 298 7.4672 0.00000 299 7.5126 0.00000 300 7.5192 0.00000 301 7.5894 0.00000 302 7.6528 0.00000 303 7.6541 0.00000 304 7.7980 0.00000 305 7.8334 0.00000 306 7.8389 0.00000 307 7.8852 0.00000 308 7.9148 0.00000 309 7.9178 0.00000 310 7.9555 0.00000 311 8.0324 0.00000 312 8.0329 0.00000 313 8.0613 0.00000 314 8.1143 0.00000 315 8.1232 0.00000 316 8.1626 0.00000 317 8.1982 0.00000 318 8.2012 0.00000 319 8.2581 0.00000 320 8.2594 0.00000 321 8.3669 0.00000 322 8.3696 0.00000 323 8.4038 0.00000 324 8.4159 0.00000 325 8.4625 0.00000 326 8.4655 0.00000 327 8.5143 0.00000 328 8.5204 0.00000 329 8.5437 0.00000 330 8.5742 0.00000 331 8.6354 0.00000 332 8.6385 0.00000 333 8.6841 0.00000 334 8.7086 0.00000 335 8.7650 0.00000 336 8.7949 0.00000 337 8.8122 0.00000 338 8.8170 0.00000 339 8.8453 0.00000 340 8.9272 0.00000 341 8.9431 0.00000 342 8.9958 0.00000 343 9.0403 0.00000 344 9.0428 0.00000 345 9.0906 0.00000 346 9.1026 0.00000 347 9.1498 0.00000 348 9.1598 0.00000 349 9.1669 0.00000 350 9.1830 0.00000 351 9.1963 0.00000 352 9.2734 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0037 2.00000 2 -28.0037 2.00000 3 -27.6431 2.00000 4 -27.6430 2.00000 5 -27.5488 2.00000 6 -27.5488 2.00000 7 -27.5425 2.00000 8 -27.5424 2.00000 9 -23.4759 2.00000 10 -23.4695 2.00000 11 -23.4102 2.00000 12 -23.4035 2.00000 13 -23.1140 2.00000 14 -23.1063 2.00000 15 -23.0525 2.00000 16 -23.0499 2.00000 17 -20.0301 2.00000 18 -20.0014 2.00000 19 -19.9429 2.00000 20 -19.9061 2.00000 21 -19.7807 2.00000 22 -19.7752 2.00000 23 -19.7343 2.00000 24 -19.7306 2.00000 25 -19.6758 2.00000 26 -19.6647 2.00000 27 -19.6285 2.00000 28 -19.6272 2.00000 29 -19.5603 2.00000 30 -19.5545 2.00000 31 -19.5544 2.00000 32 -19.5400 2.00000 33 -19.5279 2.00000 34 -19.4960 2.00000 35 -19.4899 2.00000 36 -19.4748 2.00000 37 -19.3028 2.00000 38 -19.2884 2.00000 39 -19.2449 2.00000 40 -19.2261 2.00000 41 -19.2258 2.00000 42 -19.2213 2.00000 43 -19.1897 2.00000 44 -19.1812 2.00000 45 -19.1736 2.00000 46 -19.1712 2.00000 47 -19.1224 2.00000 48 -19.1075 2.00000 49 -19.0938 2.00000 50 -19.0772 2.00000 51 -18.9553 2.00000 52 -18.9190 2.00000 53 -18.9170 2.00000 54 -18.9101 2.00000 55 -18.8742 2.00000 56 -18.8557 2.00000 57 -18.8547 2.00000 58 -18.8528 2.00000 59 -18.8147 2.00000 60 -18.7958 2.00000 61 -18.7602 2.00000 62 -18.7373 2.00000 63 -13.4418 2.00000 64 -13.4406 2.00000 65 -12.8802 2.00000 66 -12.8757 2.00000 67 -12.8084 2.00000 68 -12.8056 2.00000 69 -12.7367 2.00000 70 -12.7322 2.00000 71 -11.5171 2.00000 72 -11.5168 2.00000 73 -11.5101 2.00000 74 -11.5066 2.00000 75 -11.4800 2.00000 76 -11.4798 2.00000 77 -11.1830 2.00000 78 -11.1783 2.00000 79 -11.1574 2.00000 80 -11.1530 2.00000 81 -11.1515 2.00000 82 -11.1461 2.00000 83 -11.1298 2.00000 84 -11.1237 2.00000 85 -11.0978 2.00000 86 -11.0955 2.00000 87 -11.0699 2.00000 88 -11.0645 2.00000 89 -11.0453 2.00000 90 -11.0417 2.00000 91 -11.0414 2.00000 92 -11.0393 2.00000 93 -11.0300 2.00000 94 -11.0273 2.00000 95 -9.4573 2.00000 96 -9.2634 2.00000 97 -9.2413 2.00000 98 -9.0696 2.00000 99 -9.0685 2.00000 100 -8.8927 2.00000 101 -8.8864 2.00000 102 -8.7100 2.00000 103 -8.0545 2.00000 104 -7.9824 2.00000 105 -7.9084 2.00000 106 -7.7397 2.00000 107 -7.7040 2.00000 108 -7.6693 2.00000 109 -7.6452 2.00000 110 -7.6120 2.00000 111 -7.6065 2.00000 112 -7.5105 2.00000 113 -7.5004 2.00000 114 -7.4506 2.00000 115 -7.4382 2.00000 116 -7.4036 2.00000 117 -7.3846 2.00000 118 -7.3242 2.00000 119 -7.2984 2.00000 120 -7.2973 2.00000 121 -7.2756 2.00000 122 -7.1831 2.00000 123 -7.1817 2.00000 124 -7.1021 2.00000 125 -7.0381 2.00000 126 -6.9167 2.00000 127 -6.9012 2.00000 128 -6.8833 2.00000 129 -6.7904 2.00000 130 -6.7544 2.00000 131 -6.6677 2.00000 132 -6.6365 2.00000 133 -6.6329 2.00000 134 -6.6233 2.00000 135 -6.5288 2.00000 136 -6.5046 2.00000 137 -6.3709 2.00000 138 -6.3069 2.00000 139 -6.3034 2.00000 140 -6.2849 2.00000 141 -6.2610 2.00000 142 -6.1799 2.00000 143 -6.1310 2.00000 144 -6.1264 2.00000 145 -5.9554 2.00000 146 -5.9087 2.00000 147 -5.7322 2.00000 148 -5.7240 2.00000 149 -5.3504 2.00000 150 -5.2425 2.00000 151 -5.2095 2.00000 152 -5.1592 2.00000 153 -4.9597 2.00000 154 -4.9270 2.00000 155 -4.8202 2.00000 156 -4.8164 2.00000 157 -4.7791 2.00000 158 -4.6680 2.00000 159 -4.6433 2.00000 160 -4.6037 2.00000 161 -4.5916 2.00000 162 -4.5811 2.00000 163 -4.4769 2.00000 164 -4.4080 2.00000 165 -4.3064 2.00000 166 -4.2908 2.00000 167 -4.2344 2.00000 168 -4.2057 2.00000 169 -3.8195 2.00000 170 -3.8157 2.00000 171 -3.7807 2.00000 172 -3.6530 2.00000 173 -3.6196 2.00000 174 -3.5817 2.00000 175 -3.4917 2.00000 176 -3.4510 2.00000 177 -3.3896 2.00000 178 -3.3727 2.00000 179 -3.3498 2.00000 180 -3.3322 2.00000 181 -3.3058 2.00000 182 -3.2792 2.00000 183 -3.2415 2.00000 184 -3.2106 2.00000 185 -3.1797 2.00000 186 -3.1689 2.00000 187 -3.1593 2.00000 188 -3.1181 2.00000 189 -3.1179 2.00000 190 -3.1011 2.00000 191 -3.0899 2.00000 192 -3.0603 2.00000 193 -3.0349 2.00000 194 -2.9911 2.00000 195 -2.9516 2.00000 196 -2.9402 2.00000 197 -2.8715 2.00000 198 -2.8333 2.00000 199 -2.7931 2.00000 200 -2.7655 2.00000 201 -2.7364 2.00000 202 -2.7282 2.00000 203 -2.6339 2.00000 204 -2.6242 2.00000 205 -2.6095 2.00000 206 -2.5663 2.00000 207 -2.5282 2.00000 208 -2.5155 2.00000 209 -2.4289 2.00000 210 -2.3469 2.00000 211 -2.3205 2.00000 212 -2.3101 2.00000 213 -2.2720 2.00000 214 -2.2427 2.00000 215 -2.1996 2.00000 216 -2.1686 2.00000 217 -2.1637 2.00000 218 -2.0672 2.00000 219 -2.0012 2.00000 220 -1.9963 2.00000 221 -1.9716 2.00000 222 -1.9618 2.00000 223 -1.8798 2.00000 224 -1.7947 2.00000 225 -1.7687 2.00000 226 -1.7682 2.00000 227 -1.7594 2.00000 228 -1.7461 2.00000 229 -1.5671 2.00000 230 -1.5518 2.00000 231 -1.5473 2.00000 232 -1.5387 2.00000 233 -1.4807 2.00000 234 -1.4766 2.00000 235 -1.4284 2.00000 236 -1.3986 2.00000 237 -1.3500 2.00000 238 -1.3111 2.00000 239 -1.2688 2.00000 240 -1.2670 2.00000 241 -1.2250 2.00000 242 -1.2166 2.00000 243 -1.1908 2.00000 244 -1.1890 2.00000 245 -1.1601 2.00000 246 -1.1404 2.00000 247 -1.0850 2.00000 248 -1.0781 2.00000 249 -1.0460 2.00000 250 -1.0195 2.00000 251 -1.0084 2.00000 252 -0.9980 2.00000 253 -0.9574 2.00000 254 -0.9494 2.00000 255 -0.9335 2.00000 256 -0.9195 2.00000 257 -0.9194 2.00000 258 -0.9189 2.00000 259 -0.8953 2.00000 260 -0.8712 2.00000 261 -0.8698 2.00000 262 -0.8693 2.00000 263 -0.8590 2.00000 264 -0.8230 2.00000 265 -0.8226 2.00000 266 -0.7839 2.00000 267 -0.7667 2.00000 268 -0.7348 2.00000 269 -0.7332 2.00000 270 -0.7210 2.00000 271 -0.7176 2.00000 272 -0.6870 2.00000 273 -0.6542 2.00000 274 -0.6519 2.00000 275 -0.6102 2.00000 276 -0.5946 2.00000 277 -0.5575 2.00000 278 -0.4846 2.00000 279 -0.3627 2.00000 280 -0.3597 2.00000 281 5.4714 0.00000 282 5.7207 0.00000 283 5.9485 0.00000 284 5.9864 0.00000 285 6.0519 0.00000 286 6.2253 0.00000 287 6.3537 0.00000 288 6.7191 0.00000 289 7.0039 0.00000 290 7.0109 0.00000 291 7.1561 0.00000 292 7.2185 0.00000 293 7.2293 0.00000 294 7.2840 0.00000 295 7.3350 0.00000 296 7.3888 0.00000 297 7.3922 0.00000 298 7.3947 0.00000 299 7.4590 0.00000 300 7.5805 0.00000 301 7.6210 0.00000 302 7.6666 0.00000 303 7.7562 0.00000 304 7.7702 0.00000 305 7.7889 0.00000 306 7.8591 0.00000 307 7.8905 0.00000 308 7.8991 0.00000 309 7.9121 0.00000 310 7.9776 0.00000 311 8.0104 0.00000 312 8.0500 0.00000 313 8.0759 0.00000 314 8.1151 0.00000 315 8.1443 0.00000 316 8.1482 0.00000 317 8.1532 0.00000 318 8.2268 0.00000 319 8.2354 0.00000 320 8.2628 0.00000 321 8.2947 0.00000 322 8.3376 0.00000 323 8.3624 0.00000 324 8.3799 0.00000 325 8.4187 0.00000 326 8.4372 0.00000 327 8.4581 0.00000 328 8.5513 0.00000 329 8.5621 0.00000 330 8.6138 0.00000 331 8.6270 0.00000 332 8.6758 0.00000 333 8.7136 0.00000 334 8.7599 0.00000 335 8.7646 0.00000 336 8.7861 0.00000 337 8.8034 0.00000 338 8.8683 0.00000 339 8.8771 0.00000 340 8.8939 0.00000 341 8.9086 0.00000 342 8.9233 0.00000 343 8.9508 0.00000 344 9.0412 0.00000 345 9.0484 0.00000 346 9.0983 0.00000 347 9.1800 0.00000 348 9.2097 0.00000 349 9.2133 0.00000 350 9.2253 0.00000 351 9.2565 0.00000 352 9.2731 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.148 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.148 -2.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.730 0.000 -0.000 -16.484 0.000 -0.000 -0.001 -0.001 0.000 -16.733 0.001 0.000 -16.487 0.001 -0.001 -0.001 -0.000 0.001 -16.732 -0.000 0.001 -16.486 0.000 0.000 -16.484 0.000 -0.000 -16.235 0.000 -0.000 -0.001 -0.001 0.000 -16.487 0.001 0.000 -16.237 0.001 -0.001 -0.001 -0.000 0.001 -16.486 -0.000 0.001 -16.236 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.086 0.015 0.000 -0.075 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.386 0.000 0.000 -1.357 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.018 0.086 0.000 3.230 -0.002 0.000 -1.235 0.011 0.000 0.000 0.034 -0.013 -0.005 -0.025 0.015 0.000 -0.002 3.325 0.000 0.011 -1.314 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.357 0.000 0.000 1.341 0.000 0.000 -0.028 -0.008 0.000 0.000 0.000 0.018 -0.075 0.000 -1.235 0.011 0.000 1.250 -0.019 0.000 0.000 -0.027 0.014 0.005 0.025 -0.002 0.000 0.011 -1.314 0.000 -0.019 1.314 0.000 0.000 0.014 0.008 0.011 0.000 0.000 0.035 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2996064 Edisp (eV): -12.70332 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1160.12558 1160.12558 1160.12558 Ewald -5405.73561 -8317.51513 -7313.07241 -0.00000 0.00000 407.07994 Hartree 5841.64670 3877.44495 4326.10591 0.00001 0.00004 270.68674 E(xc) -2509.72015 -2514.25287 -2511.05527 0.00014 0.00002 1.24973 Local -8724.46255 -4056.86334 -5309.68758 0.00176 -0.00004 -653.30465 n-local -688.20752 -696.69567 -688.89497 -0.01467 -0.00019 -1.74560 augment 157.22722 170.31675 156.35943 -0.00171 -0.00008 -0.76446 Kinetic 10182.51363 10392.41456 10193.96957 0.06251 0.00100 -23.59407 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82001 -14.87050 -13.57020 -0.00000 0.00000 0.30391 ------------------------------------------------------------------------------------- Total -0.43271 0.10432 0.28006 0.00000 0.00000 -0.08846 in kB -0.46579 0.11230 0.30147 0.00000 0.00000 -0.09523 external pressure = -0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.40 direct lattice vectors reciprocal lattice vectors 19.739338784 0.000000000 -0.102264501 0.050684238 -0.062518209 0.004628711 9.869669392 7.997669986 -0.051132251 0.000000000 0.125036417 0.000000000 -0.861423606 0.000000000 9.432560263 0.000549501 0.000000000 0.106065938 length of vectors 19.739603685 12.703374104 9.471813118 0.080615404 0.125036417 0.106067361 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.147E-04 0.502E+02 0.127E+03 -.592E-11 -.507E+02 0.580E+00 0.271E-19 0.502E+00 -.124E-03 -.125E-06 0.207E-02 0.127E+03 -.147E-04 -.502E+02 -.127E+03 0.840E-11 0.507E+02 -.580E+00 -.271E-19 -.502E+00 0.124E-03 0.125E-06 -.207E-02 -.133E+03 -.433E-05 0.581E+02 0.133E+03 0.255E-10 -.583E+02 0.700E+00 0.000E+00 0.205E+00 0.875E-03 0.343E-06 -.543E-02 0.133E+03 0.433E-05 -.581E+02 -.133E+03 -.245E-10 0.583E+02 -.700E+00 0.000E+00 -.205E+00 -.875E-03 -.343E-06 0.543E-02 -.349E+02 -.765E+02 -.647E+02 0.344E+02 0.759E+02 0.653E+02 0.481E+00 0.580E+00 -.464E+00 -.191E-02 0.940E-03 -.330E-02 0.349E+02 -.765E+02 0.647E+02 -.344E+02 0.759E+02 -.653E+02 -.481E+00 0.580E+00 0.464E+00 0.191E-02 0.940E-03 0.330E-02 0.349E+02 0.765E+02 0.647E+02 -.344E+02 -.759E+02 -.653E+02 -.481E+00 -.580E+00 0.464E+00 0.191E-02 -.940E-03 0.330E-02 -.349E+02 0.765E+02 -.647E+02 0.344E+02 -.759E+02 0.653E+02 0.481E+00 -.580E+00 -.464E+00 -.191E-02 -.940E-03 -.330E-02 -.718E-12 -.510E-13 -.210E-11 0.161E-12 -.392E-13 -.994E-13 0.126E-28 0.000E+00 0.000E+00 0.116E-12 0.439E-12 -.190E-11 -.163E-13 0.157E-12 0.494E-13 0.317E-12 0.600E-13 -.286E-12 0.473E-28 0.000E+00 0.000E+00 -.467E-12 0.175E-11 -.298E-12 -.539E-13 -.314E-13 -.332E-13 0.122E-12 -.506E-12 0.333E-12 -.177E-27 0.000E+00 -.202E-27 0.287E-12 -.218E-12 -.223E-11 -.469E-12 -.367E-12 0.189E-11 -.103E-12 0.356E-12 0.114E-11 0.000E+00 0.000E+00 0.000E+00 0.443E-12 0.443E-12 0.920E-12 -.158E+01 0.158E+01 0.377E+01 0.155E+01 -.143E+01 -.421E+01 0.417E-01 -.120E+00 0.439E+00 -.184E-03 0.541E-04 0.826E-03 0.158E+01 0.158E+01 -.377E+01 -.155E+01 -.143E+01 0.421E+01 -.417E-01 -.120E+00 -.439E+00 0.184E-03 0.542E-04 -.826E-03 0.158E+01 -.158E+01 -.377E+01 -.155E+01 0.143E+01 0.421E+01 -.417E-01 0.120E+00 -.439E+00 0.184E-03 -.541E-04 -.826E-03 -.158E+01 -.158E+01 0.377E+01 0.155E+01 0.143E+01 -.421E+01 0.417E-01 0.120E+00 0.439E+00 -.184E-03 -.542E-04 0.826E-03 -.572E+02 -.848E+00 -.293E+01 0.561E+02 -.933E+00 0.375E+01 0.108E+01 0.178E+01 -.832E+00 -.202E-02 -.274E-02 -.190E-03 0.572E+02 -.848E+00 0.293E+01 -.561E+02 -.933E+00 -.375E+01 -.108E+01 0.178E+01 0.832E+00 0.202E-02 -.274E-02 0.190E-03 0.572E+02 0.848E+00 0.293E+01 -.561E+02 0.933E+00 -.375E+01 -.108E+01 -.178E+01 0.832E+00 0.202E-02 0.274E-02 0.190E-03 -.572E+02 0.848E+00 -.293E+01 0.561E+02 0.933E+00 0.375E+01 0.108E+01 -.178E+01 -.832E+00 -.202E-02 0.274E-02 -.190E-03 0.473E+02 0.228E+01 0.994E+01 -.497E+02 -.119E+01 -.973E+01 0.236E+01 -.108E+01 -.224E+00 0.313E-02 -.319E-03 0.820E-03 -.473E+02 0.228E+01 -.994E+01 0.497E+02 -.119E+01 0.973E+01 -.236E+01 -.108E+01 0.224E+00 -.313E-02 -.319E-03 -.820E-03 -.473E+02 -.228E+01 -.994E+01 0.497E+02 0.119E+01 0.973E+01 -.236E+01 0.108E+01 0.224E+00 -.313E-02 0.319E-03 -.820E-03 0.473E+02 -.228E+01 0.994E+01 -.497E+02 0.119E+01 -.973E+01 0.236E+01 0.108E+01 -.224E+00 0.313E-02 0.319E-03 0.820E-03 0.140E+02 -.596E-05 -.548E+02 -.144E+02 0.585E-11 0.551E+02 0.413E+00 -.542E-19 -.226E+00 0.351E-02 0.623E-06 -.407E-02 -.140E+02 0.596E-05 0.548E+02 0.144E+02 -.439E-11 -.551E+02 -.413E+00 0.542E-19 0.226E+00 -.351E-02 -.623E-06 0.407E-02 0.317E+02 -.283E-05 0.743E+02 -.323E+02 -.184E-11 -.748E+02 0.595E+00 0.542E-19 0.585E+00 -.271E-02 0.317E-06 -.100E-01 -.317E+02 0.283E-05 -.743E+02 0.323E+02 0.204E-12 0.748E+02 -.595E+00 -.542E-19 -.585E+00 0.271E-02 -.317E-06 0.100E-01 0.196E+02 -.792E+02 0.293E+02 -.198E+02 0.794E+02 -.297E+02 0.277E+00 -.128E+00 0.339E+00 0.173E-02 0.147E-02 0.494E-02 -.196E+02 -.792E+02 -.293E+02 0.198E+02 0.794E+02 0.297E+02 -.277E+00 -.128E+00 -.339E+00 -.173E-02 0.147E-02 -.494E-02 -.196E+02 0.792E+02 -.293E+02 0.198E+02 -.794E+02 0.297E+02 -.277E+00 0.128E+00 -.339E+00 -.173E-02 -.147E-02 -.494E-02 0.196E+02 0.792E+02 0.293E+02 -.198E+02 -.794E+02 -.297E+02 0.277E+00 0.128E+00 0.339E+00 0.173E-02 -.147E-02 0.494E-02 0.265E+02 -.216E+03 0.969E+02 -.366E+02 0.251E+03 -.117E+03 0.101E+02 -.355E+02 0.196E+02 -.727E-02 0.536E-02 -.570E-02 -.265E+02 -.216E+03 -.969E+02 0.366E+02 0.251E+03 0.117E+03 -.101E+02 -.355E+02 -.196E+02 0.727E-02 0.536E-02 0.570E-02 -.265E+02 0.216E+03 -.969E+02 0.366E+02 -.251E+03 0.117E+03 -.101E+02 0.355E+02 -.196E+02 0.727E-02 -.536E-02 0.570E-02 0.265E+02 0.216E+03 0.969E+02 -.366E+02 -.251E+03 -.117E+03 0.101E+02 0.355E+02 0.196E+02 -.727E-02 -.536E-02 -.570E-02 0.567E+01 0.225E+03 0.114E+03 -.146E+02 -.261E+03 -.136E+03 0.895E+01 0.360E+02 0.219E+02 -.777E-03 0.362E-02 0.329E-02 -.567E+01 0.225E+03 -.114E+03 0.146E+02 -.261E+03 0.136E+03 -.895E+01 0.360E+02 -.219E+02 0.776E-03 0.363E-02 -.329E-02 -.567E+01 -.225E+03 -.114E+03 0.146E+02 0.261E+03 0.136E+03 -.895E+01 -.360E+02 -.219E+02 0.777E-03 -.362E-02 -.329E-02 0.567E+01 -.225E+03 0.114E+03 -.146E+02 0.261E+03 -.136E+03 0.895E+01 -.360E+02 0.219E+02 -.776E-03 -.363E-02 0.329E-02 0.344E+02 0.384E+01 -.236E+03 -.489E+02 -.474E+01 0.278E+03 0.146E+02 0.905E+00 -.415E+02 0.114E-02 -.220E-02 -.876E-02 -.344E+02 0.384E+01 0.236E+03 0.489E+02 -.474E+01 -.278E+03 -.146E+02 0.905E+00 0.415E+02 -.114E-02 -.220E-02 0.876E-02 -.344E+02 -.384E+01 0.236E+03 0.489E+02 0.474E+01 -.278E+03 -.146E+02 -.905E+00 0.415E+02 -.114E-02 0.220E-02 0.876E-02 0.344E+02 -.384E+01 -.236E+03 -.489E+02 0.474E+01 0.278E+03 0.146E+02 -.905E+00 -.415E+02 0.114E-02 0.220E-02 -.876E-02 -.131E+02 -.201E+03 0.106E+03 0.469E+01 0.235E+03 -.123E+03 0.846E+01 -.340E+02 0.176E+02 -.951E-03 -.559E-02 -.422E-02 0.131E+02 -.201E+03 -.106E+03 -.469E+01 0.235E+03 0.123E+03 -.846E+01 -.340E+02 -.176E+02 0.951E-03 -.559E-02 0.422E-02 0.131E+02 0.201E+03 -.106E+03 -.469E+01 -.235E+03 0.123E+03 -.846E+01 0.340E+02 -.176E+02 0.951E-03 0.559E-02 0.422E-02 -.131E+02 0.201E+03 0.106E+03 0.469E+01 -.235E+03 -.123E+03 0.846E+01 0.340E+02 0.176E+02 -.951E-03 0.559E-02 -.422E-02 0.159E+02 0.195E+03 0.108E+03 -.267E+02 -.228E+03 -.125E+03 0.109E+02 0.327E+02 0.176E+02 -.962E-02 -.430E-02 -.108E-01 -.159E+02 0.195E+03 -.108E+03 0.267E+02 -.228E+03 0.125E+03 -.109E+02 0.327E+02 -.176E+02 0.963E-02 -.430E-02 0.108E-01 -.159E+02 -.195E+03 -.108E+03 0.267E+02 0.228E+03 0.125E+03 -.109E+02 -.327E+02 -.176E+02 0.962E-02 0.430E-02 0.108E-01 0.159E+02 -.195E+03 0.108E+03 -.267E+02 0.228E+03 -.125E+03 0.109E+02 -.327E+02 0.176E+02 -.963E-02 0.430E-02 -.108E-01 0.297E+02 -.249E+01 -.218E+03 -.420E+02 0.350E+01 0.257E+03 0.124E+02 -.991E+00 -.387E+02 -.622E-02 -.425E-02 0.337E-02 -.297E+02 -.249E+01 0.218E+03 0.420E+02 0.350E+01 -.257E+03 -.124E+02 -.991E+00 0.387E+02 0.622E-02 -.425E-02 -.337E-02 -.297E+02 0.249E+01 0.218E+03 0.420E+02 -.350E+01 -.257E+03 -.124E+02 0.991E+00 0.387E+02 0.622E-02 0.425E-02 -.337E-02 0.297E+02 0.249E+01 -.218E+03 -.420E+02 -.350E+01 0.257E+03 0.124E+02 0.991E+00 -.387E+02 -.622E-02 0.425E-02 0.337E-02 -.246E+03 -.487E+02 -.106E+02 0.287E+03 0.552E+02 0.144E+02 -.405E+02 -.645E+01 -.379E+01 -.699E-02 -.530E-02 0.270E-02 0.246E+03 -.487E+02 0.106E+02 -.287E+03 0.552E+02 -.144E+02 0.405E+02 -.645E+01 0.379E+01 0.699E-02 -.530E-02 -.270E-02 0.246E+03 0.487E+02 0.106E+02 -.287E+03 -.552E+02 -.144E+02 0.405E+02 0.645E+01 0.379E+01 0.699E-02 0.530E-02 -.270E-02 -.246E+03 0.487E+02 -.106E+02 0.287E+03 -.552E+02 0.144E+02 -.405E+02 0.645E+01 -.379E+01 -.699E-02 0.530E-02 0.270E-02 -.271E+03 0.179E+02 -.586E+00 0.318E+03 -.192E+02 0.137E+01 -.470E+02 0.133E+01 -.813E+00 0.918E-02 -.165E-02 -.239E-02 0.271E+03 0.179E+02 0.586E+00 -.318E+03 -.192E+02 -.137E+01 0.470E+02 0.133E+01 0.813E+00 -.918E-02 -.165E-02 0.239E-02 0.271E+03 -.179E+02 0.586E+00 -.318E+03 0.192E+02 -.137E+01 0.470E+02 -.133E+01 0.813E+00 -.918E-02 0.165E-02 0.239E-02 -.271E+03 -.179E+02 -.586E+00 0.318E+03 0.192E+02 0.137E+01 -.470E+02 -.133E+01 -.813E+00 0.918E-02 0.165E-02 -.239E-02 -.569E+01 -.574E-05 -.116E+03 -.835E+01 0.634E-11 0.828E+02 0.141E+02 0.271E-19 0.328E+02 -.696E-02 0.116E-06 -.332E-02 0.569E+01 0.574E-05 0.116E+03 0.835E+01 -.661E-11 -.828E+02 -.141E+02 -.271E-19 -.328E+02 0.696E-02 -.116E-06 0.332E-02 0.546E+00 0.309E-05 -.108E+03 -.496E+01 -.864E-11 0.748E+02 0.441E+01 0.000E+00 0.329E+02 -.231E-02 -.126E-06 0.275E-02 -.546E+00 -.309E-05 0.108E+03 0.496E+01 0.820E-11 -.748E+02 -.441E+01 0.000E+00 -.329E+02 0.231E-02 0.126E-06 -.275E-02 0.225E+02 0.526E+02 -.205E+00 -.278E+02 -.203E+02 -.945E+01 0.531E+01 -.323E+02 0.969E+01 -.337E-02 0.831E-03 -.103E-02 -.225E+02 0.526E+02 0.205E+00 0.278E+02 -.203E+02 0.945E+01 -.531E+01 -.323E+02 -.969E+01 0.337E-02 0.831E-03 0.103E-02 -.225E+02 -.526E+02 0.205E+00 0.278E+02 0.203E+02 0.945E+01 -.531E+01 0.323E+02 -.969E+01 0.337E-02 -.831E-03 0.103E-02 0.225E+02 -.526E+02 -.205E+00 -.278E+02 0.203E+02 -.945E+01 0.531E+01 0.323E+02 0.969E+01 -.337E-02 -.831E-03 -.103E-02 0.186E+02 -.106E+03 0.148E+03 -.542E+02 0.998E+02 -.166E+03 0.356E+02 0.651E+01 0.178E+02 -.549E-02 0.270E-02 -.630E-02 -.186E+02 -.106E+03 -.148E+03 0.542E+02 0.998E+02 0.166E+03 -.356E+02 0.651E+01 -.178E+02 0.549E-02 0.270E-02 0.630E-02 -.186E+02 0.106E+03 -.148E+03 0.542E+02 -.998E+02 0.166E+03 -.356E+02 -.651E+01 -.178E+02 0.549E-02 -.270E-02 0.630E-02 0.186E+02 0.106E+03 0.148E+03 -.542E+02 -.998E+02 -.166E+03 0.356E+02 -.651E+01 0.178E+02 -.549E-02 -.270E-02 -.630E-02 0.238E+02 0.116E+03 0.813E+02 -.612E+02 -.105E+03 -.793E+02 0.374E+02 -.109E+02 -.195E+01 -.977E-02 -.101E-01 0.107E-01 -.238E+02 0.116E+03 -.813E+02 0.612E+02 -.105E+03 0.793E+02 -.374E+02 -.109E+02 0.195E+01 0.977E-02 -.101E-01 -.107E-01 -.238E+02 -.116E+03 -.813E+02 0.612E+02 0.105E+03 0.793E+02 -.374E+02 0.109E+02 0.195E+01 0.977E-02 0.101E-01 -.107E-01 0.238E+02 -.116E+03 0.813E+02 -.612E+02 0.105E+03 -.793E+02 0.374E+02 0.109E+02 -.195E+01 -.977E-02 0.101E-01 0.107E-01 -.187E+02 0.346E+02 -.285E+02 0.398E+02 -.126E+02 0.413E+02 -.210E+02 -.220E+02 -.128E+02 0.217E-02 0.519E-03 0.512E-02 0.187E+02 0.346E+02 0.285E+02 -.398E+02 -.126E+02 -.413E+02 0.210E+02 -.220E+02 0.128E+02 -.217E-02 0.520E-03 -.512E-02 0.187E+02 -.346E+02 0.285E+02 -.398E+02 0.126E+02 -.413E+02 0.210E+02 0.220E+02 0.128E+02 -.217E-02 -.519E-03 -.512E-02 -.187E+02 -.346E+02 -.285E+02 0.398E+02 0.126E+02 0.413E+02 -.210E+02 0.220E+02 -.128E+02 0.217E-02 -.520E-03 0.512E-02 0.330E+02 0.987E-05 -.498E+02 -.611E+02 -.550E-11 0.269E+02 0.281E+02 0.000E+00 0.228E+02 -.136E-01 0.272E-06 0.203E-01 -.330E+02 -.987E-05 0.498E+02 0.611E+02 0.650E-11 -.269E+02 -.281E+02 0.000E+00 -.228E+02 0.136E-01 -.272E-06 -.203E-01 -.721E+02 0.311E-05 -.362E+02 0.799E+02 0.993E-12 0.377E+02 -.785E+01 -.847E-21 -.145E+01 -.446E-03 -.195E-07 0.896E-04 0.721E+02 -.311E-05 0.362E+02 -.799E+02 -.109E-11 -.377E+02 0.785E+01 0.847E-21 0.145E+01 0.446E-03 0.195E-07 -.896E-04 0.320E+02 -.121E-05 -.914E+02 -.360E+02 0.693E-12 0.989E+02 0.402E+01 0.000E+00 -.745E+01 -.151E-03 0.841E-07 0.235E-03 -.320E+02 0.121E-05 0.914E+02 0.360E+02 -.876E-12 -.989E+02 -.402E+01 0.000E+00 0.745E+01 0.151E-03 -.841E-07 -.235E-03 -.533E+02 0.272E-05 -.381E+02 0.601E+02 -.123E-11 0.409E+02 -.678E+01 0.847E-21 -.278E+01 -.521E-03 -.728E-07 0.734E-03 0.533E+02 -.272E-05 0.381E+02 -.601E+02 0.120E-11 -.409E+02 0.678E+01 -.847E-21 0.278E+01 0.521E-03 0.728E-07 -.734E-03 0.478E+02 0.960E-06 -.892E+02 -.529E+02 -.191E-11 0.959E+02 0.515E+01 0.847E-21 -.667E+01 -.193E-05 0.575E-07 0.323E-03 -.478E+02 -.960E-06 0.892E+02 0.529E+02 0.182E-11 -.959E+02 -.515E+01 -.847E-21 0.667E+01 0.193E-05 -.575E-07 -.323E-03 -.362E+02 0.275E+02 -.480E+02 0.406E+02 -.295E+02 0.532E+02 -.440E+01 0.195E+01 -.511E+01 -.539E-04 -.682E-04 -.592E-04 0.362E+02 0.275E+02 0.480E+02 -.406E+02 -.295E+02 -.532E+02 0.440E+01 0.195E+01 0.511E+01 0.538E-04 -.683E-04 0.593E-04 0.362E+02 -.275E+02 0.480E+02 -.406E+02 0.295E+02 -.532E+02 0.440E+01 -.195E+01 0.511E+01 0.539E-04 0.682E-04 0.592E-04 -.362E+02 -.275E+02 -.480E+02 0.406E+02 0.295E+02 0.532E+02 -.440E+01 -.195E+01 -.511E+01 -.538E-04 0.683E-04 -.593E-04 0.400E+02 0.656E+02 0.200E+02 -.441E+02 -.717E+02 -.219E+02 0.412E+01 0.612E+01 0.191E+01 -.166E-03 0.331E-03 -.370E-03 -.400E+02 0.656E+02 -.200E+02 0.441E+02 -.717E+02 0.219E+02 -.412E+01 0.612E+01 -.191E+01 0.166E-03 0.331E-03 0.370E-03 -.400E+02 -.656E+02 -.200E+02 0.441E+02 0.717E+02 0.219E+02 -.412E+01 -.612E+01 -.191E+01 0.166E-03 -.331E-03 0.370E-03 0.400E+02 -.656E+02 0.200E+02 -.441E+02 0.717E+02 -.219E+02 0.412E+01 -.612E+01 0.191E+01 -.166E-03 -.331E-03 -.370E-03 -.621E+02 -.180E+02 0.465E+02 0.691E+02 0.176E+02 -.502E+02 -.693E+01 0.416E+00 0.367E+01 -.981E-03 0.264E-03 -.232E-03 0.621E+02 -.180E+02 -.465E+02 -.691E+02 0.176E+02 0.502E+02 0.693E+01 0.416E+00 -.367E+01 0.981E-03 0.264E-03 0.232E-03 0.621E+02 0.180E+02 -.465E+02 -.691E+02 -.176E+02 0.502E+02 0.693E+01 -.416E+00 -.367E+01 0.981E-03 -.264E-03 0.232E-03 -.621E+02 0.180E+02 0.465E+02 0.691E+02 -.176E+02 -.502E+02 -.693E+01 -.416E+00 0.367E+01 -.981E-03 -.264E-03 -.232E-03 -.204E+02 -.458E+02 -.241E+02 0.219E+02 0.494E+02 0.310E+02 -.142E+01 -.359E+01 -.683E+01 -.274E-03 0.906E-04 0.136E-03 0.204E+02 -.458E+02 0.241E+02 -.219E+02 0.494E+02 -.310E+02 0.142E+01 -.359E+01 0.683E+01 0.274E-03 0.906E-04 -.136E-03 0.204E+02 0.458E+02 0.241E+02 -.219E+02 -.494E+02 -.310E+02 0.142E+01 0.359E+01 0.683E+01 0.274E-03 -.906E-04 -.136E-03 -.204E+02 0.458E+02 -.241E+02 0.219E+02 -.494E+02 0.310E+02 -.142E+01 0.359E+01 -.683E+01 -.274E-03 -.906E-04 0.136E-03 -.472E+02 0.223E+02 0.644E+02 0.521E+02 -.216E+02 -.712E+02 -.486E+01 -.705E+00 0.676E+01 -.732E-04 -.682E-03 -.155E-04 0.472E+02 0.223E+02 -.644E+02 -.521E+02 -.216E+02 0.712E+02 0.486E+01 -.705E+00 -.676E+01 0.734E-04 -.682E-03 0.157E-04 0.472E+02 -.223E+02 -.644E+02 -.521E+02 0.216E+02 0.712E+02 0.486E+01 0.705E+00 -.676E+01 0.732E-04 0.682E-03 0.155E-04 -.472E+02 -.223E+02 0.644E+02 0.521E+02 0.216E+02 -.712E+02 -.486E+01 0.705E+00 0.676E+01 -.734E-04 0.682E-03 -.157E-04 -.382E+02 0.566E+02 -.236E+02 0.419E+02 -.614E+02 0.292E+02 -.363E+01 0.473E+01 -.560E+01 -.141E-02 -.282E-04 0.126E-03 0.382E+02 0.566E+02 0.236E+02 -.419E+02 -.614E+02 -.292E+02 0.363E+01 0.473E+01 0.560E+01 0.141E-02 -.284E-04 -.126E-03 0.382E+02 -.566E+02 0.236E+02 -.419E+02 0.614E+02 -.292E+02 0.363E+01 -.473E+01 0.560E+01 0.141E-02 0.282E-04 -.126E-03 -.382E+02 -.566E+02 -.236E+02 0.419E+02 0.614E+02 0.292E+02 -.363E+01 -.473E+01 -.560E+01 -.141E-02 0.284E-04 0.126E-03 -.237E+01 0.800E+02 -.350E+01 0.304E+01 -.877E+02 0.295E+01 -.693E+00 0.764E+01 0.536E+00 0.419E-04 0.235E-03 0.448E-03 0.237E+01 0.800E+02 0.350E+01 -.304E+01 -.877E+02 -.295E+01 0.693E+00 0.764E+01 -.536E+00 -.417E-04 0.235E-03 -.448E-03 0.237E+01 -.800E+02 0.350E+01 -.304E+01 0.877E+02 -.295E+01 0.693E+00 -.764E+01 -.536E+00 -.419E-04 -.235E-03 -.448E-03 -.237E+01 -.800E+02 -.350E+01 0.304E+01 0.877E+02 0.295E+01 -.693E+00 -.764E+01 0.536E+00 0.417E-04 -.235E-03 0.448E-03 0.448E+02 -.104E+02 0.214E+02 -.515E+02 0.122E+02 -.252E+02 0.667E+01 -.176E+01 0.383E+01 -.128E-03 0.889E-04 0.530E-03 -.448E+02 -.104E+02 -.214E+02 0.515E+02 0.122E+02 0.252E+02 -.667E+01 -.176E+01 -.383E+01 0.128E-03 0.890E-04 -.530E-03 -.448E+02 0.104E+02 -.214E+02 0.515E+02 -.122E+02 0.252E+02 -.667E+01 0.176E+01 -.383E+01 0.128E-03 -.889E-04 -.530E-03 0.448E+02 0.104E+02 0.214E+02 -.515E+02 -.122E+02 -.252E+02 0.667E+01 0.176E+01 0.383E+01 -.128E-03 -.890E-04 0.530E-03 -.592E+02 -.145E-05 0.158E+02 0.662E+02 -.737E-12 -.183E+02 -.703E+01 -.169E-20 0.243E+01 0.330E-03 -.580E-07 0.852E-03 0.592E+02 0.145E-05 -.158E+02 -.662E+02 0.960E-12 0.183E+02 0.703E+01 0.169E-20 -.243E+01 -.330E-03 0.580E-07 -.852E-03 0.134E+02 0.738E-07 -.793E+02 -.139E+02 -.774E-12 0.874E+02 0.440E+00 0.424E-21 -.810E+01 -.104E-02 -.109E-07 -.337E-03 -.134E+02 -.738E-07 0.793E+02 0.139E+02 0.167E-11 -.874E+02 -.440E+00 -.424E-21 0.810E+01 0.104E-02 0.109E-07 0.337E-03 ----------------------------------------------------------------------------------------------- -.937E-10 -.457E-10 0.154E-09 0.147E-12 -.107E-12 0.341E-12 0.364E-13 -.107E-13 0.107E-13 0.638E-11 -.137E-10 -.101E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37974 0.00000 3.89233 -0.001373 -0.000000 0.001571 5.49818 0.00000 5.43797 0.001373 -0.000000 -0.001571 2.97506 0.00000 8.77101 -0.000902 -0.000000 -0.000838 15.90286 0.00000 0.55929 0.000902 -0.000000 0.000838 22.86813 4.95070 7.81903 -0.001223 -0.001342 0.002618 15.74913 4.95070 1.40900 0.001223 -0.001342 -0.002618 5.87946 3.04697 1.46013 0.001223 0.001342 -0.002618 12.99846 3.04697 7.87016 -0.001223 0.001342 0.002618 9.43896 0.00000 4.66515 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.50412 3.99883 4.69071 -0.000000 -0.000000 -0.000000 14.37379 3.99883 4.63958 -0.000000 -0.000000 -0.000000 19.55793 4.00514 2.20851 0.000719 -0.004758 0.008213 19.05932 4.00514 7.01952 -0.000719 -0.004758 -0.008213 9.18965 3.99253 7.07066 -0.000719 0.004758 -0.008213 9.68826 3.99253 2.25964 0.000719 0.004758 0.008213 21.19712 5.28152 4.76413 -0.039903 -0.018071 0.003333 17.42014 5.28152 4.46390 0.039903 -0.018071 -0.003333 7.55047 2.71615 4.51503 0.039903 0.018071 -0.003333 11.32745 2.71615 4.81526 -0.039903 0.018071 0.003333 16.94589 2.72834 9.22764 0.008086 -0.003362 -0.010201 21.67137 2.72834 0.00039 -0.008086 -0.003362 0.010201 11.80170 5.26933 0.05152 -0.008086 0.003362 0.010201 7.07622 5.26933 9.27877 0.008086 0.003362 -0.010201 3.85942 0.00000 2.55317 -0.000141 -0.000000 0.007354 15.01850 0.00000 6.77712 0.000141 -0.000000 -0.007354 2.23378 0.00000 5.72434 -0.000914 -0.000000 0.009414 16.64413 0.00000 3.60595 0.000914 -0.000000 -0.009414 23.23898 6.21333 1.15945 -0.000355 0.002488 0.000934 15.37827 6.21333 8.06858 0.000355 0.002488 -0.000934 5.50860 1.78434 8.11971 0.000355 -0.002488 -0.000934 13.36931 1.78434 1.21059 -0.000355 -0.002488 0.000934 20.33807 3.85152 8.58052 0.007277 0.005527 -0.003338 18.27919 3.85152 0.64751 -0.007277 0.005527 0.003338 8.40952 4.14615 0.69864 -0.007277 -0.005527 0.003338 10.46840 4.14615 8.63165 0.007277 -0.005527 -0.003338 20.78187 4.15520 3.89629 0.016768 0.003132 -0.019091 17.83538 4.15520 5.33174 -0.016768 0.003132 0.019091 7.96571 3.84247 5.38287 -0.016768 -0.003132 0.019091 10.91220 3.84247 3.94743 0.016768 -0.003132 -0.019091 20.61588 5.12077 6.10931 0.020651 0.014389 0.015206 18.00137 5.12077 3.11872 -0.020651 0.014389 -0.015206 8.13170 2.87690 3.16986 -0.020651 -0.014389 -0.015206 10.74621 2.87690 6.16044 0.020651 -0.014389 0.015206 20.75334 6.58011 4.14946 0.023530 -0.004967 0.000568 17.86391 6.58011 5.07857 -0.023530 -0.004967 -0.000568 7.99424 1.41756 5.12970 -0.023530 0.004967 -0.000568 10.88367 1.41756 4.20060 0.023530 0.004967 0.000568 20.29299 1.43713 8.85706 0.009935 -0.006212 -0.009907 18.32426 1.43713 0.37098 -0.009935 -0.006212 0.009907 8.45459 6.56054 0.42211 -0.009935 0.006212 0.009907 10.42333 6.56054 8.90819 0.009935 0.006212 -0.009907 21.14093 2.92352 1.38380 0.000766 0.005016 0.006502 17.47632 2.92352 7.84423 -0.000766 0.005016 -0.006502 7.60666 5.07415 7.89536 -0.000766 -0.005016 -0.006502 11.27126 5.07415 1.43494 0.000766 -0.005016 0.006502 22.68379 5.35185 4.86486 -0.028794 0.011120 -0.000585 15.93346 5.35185 4.36317 0.028794 0.011120 0.000585 6.06380 2.64582 4.41431 0.028794 -0.011120 0.000585 12.81412 2.64582 4.91599 -0.028794 -0.011120 -0.000585 3.40258 2.68244 0.11745 -0.010367 0.002681 -0.005171 15.47534 2.68244 9.21285 0.010367 0.002681 0.005171 25.34500 5.31523 9.16172 0.010367 -0.002681 0.005171 13.27225 5.31523 0.06632 -0.010367 -0.002681 -0.005171 0.69973 0.00000 1.96011 0.010237 -0.000000 0.000300 18.17818 0.00000 7.37018 -0.010237 -0.000000 -0.000300 9.97334 0.00000 6.62065 -0.003441 -0.000000 -0.003418 8.90457 0.00000 2.70965 0.003441 -0.000000 0.003418 3.60674 2.74730 6.08019 -0.001737 -0.002287 -0.000404 15.27118 2.74730 3.25011 0.001737 -0.002287 0.000404 25.14085 5.25037 3.19898 0.001737 0.002287 0.000404 13.47640 5.25037 6.02905 -0.001737 0.002287 -0.000404 20.26184 5.81985 1.51992 0.002492 0.001147 -0.000823 18.35542 5.81985 7.70811 -0.002492 0.001147 0.000823 8.48575 2.17782 7.75924 -0.002492 -0.001147 0.000823 10.39217 2.17782 1.57105 0.002492 -0.001147 -0.000823 19.74765 2.25818 6.12671 0.000503 0.004307 -0.001824 18.86961 2.25818 3.10132 -0.000503 0.004307 0.001824 8.99994 5.73949 3.15245 -0.000503 -0.004307 0.001824 9.87798 5.73949 6.17784 0.000503 -0.004307 -0.001824 3.59176 2.98334 3.17259 0.001144 0.003273 0.001276 15.28616 2.98334 6.15770 -0.001144 0.003273 -0.001276 25.15583 5.01433 6.10657 -0.001144 -0.003273 -0.001276 13.46143 5.01433 3.12146 0.001144 -0.003273 0.001276 12.24482 0.00000 7.88647 0.003351 -0.000000 -0.005948 6.63310 0.00000 1.44383 -0.003351 -0.000000 0.005948 1.66432 0.00000 2.15488 -0.019550 -0.000000 0.001914 17.21360 0.00000 7.17542 0.019550 -0.000000 -0.001914 0.24928 0.00000 2.82091 -0.005524 -0.000000 0.003971 18.62863 0.00000 6.50939 0.005524 -0.000000 -0.003971 10.89236 0.00000 7.01381 0.006913 -0.000000 0.009848 7.98556 0.00000 2.31649 -0.006913 -0.000000 -0.009848 9.38348 0.00000 7.39292 0.004613 -0.000000 0.003156 9.49443 0.00000 1.93738 -0.004613 -0.000000 -0.003156 4.23273 2.44501 6.80819 0.000904 -0.001148 -0.003238 14.64519 2.44501 2.52210 -0.000904 -0.001148 0.003238 24.51486 5.55266 2.47097 -0.000904 0.001148 0.003238 14.10240 5.55266 6.75706 0.000904 0.001148 -0.003238 3.08349 1.93867 5.84030 0.003908 0.006976 0.005549 15.79443 1.93867 3.48999 -0.003908 0.006976 -0.005549 25.66410 6.05900 3.43886 -0.003908 -0.006976 -0.005549 12.95316 6.05900 5.78917 0.003908 -0.006976 0.005549 21.14538 5.77057 1.07927 -0.001177 0.000777 0.002004 17.47188 5.77057 8.14877 0.001177 0.000777 -0.002004 7.60221 2.22710 8.19990 0.001177 -0.000777 -0.002004 11.27571 2.22710 1.13040 -0.001177 -0.000777 0.002004 20.46214 6.26804 2.37820 0.001081 0.000652 0.001584 18.15511 6.26804 6.84983 -0.001081 0.000652 -0.001584 8.28545 1.72963 6.90097 -0.001081 -0.000652 -0.001584 10.59247 1.72963 2.42933 0.001081 -0.000652 0.001584 20.33524 2.33274 5.35047 -0.003066 0.013874 -0.008224 18.28202 2.33274 3.87756 0.003066 0.013874 0.008224 8.41235 5.66493 3.92870 0.003066 -0.013874 0.008224 10.46557 5.66493 5.40160 -0.003066 -0.013874 -0.008224 20.20550 1.69178 6.78468 0.009732 -0.003354 -0.011080 18.41176 1.69178 2.44336 -0.009732 -0.003354 0.011080 8.54209 6.30589 2.49449 -0.009732 0.003354 0.011080 10.33583 6.30589 6.83581 0.009732 0.003354 -0.011080 3.67322 1.99953 3.09754 -0.000751 0.004536 -0.000391 15.20470 1.99953 6.23275 0.000751 0.004536 0.000391 25.07437 5.99814 6.18162 0.000751 -0.004536 0.000391 13.54289 5.99814 3.04641 -0.000751 -0.004536 -0.000391 22.49314 3.19069 2.58778 0.000661 -0.002712 0.000634 16.12411 3.19069 6.64025 -0.000661 -0.002712 -0.000634 6.25444 4.80698 6.69138 -0.000661 0.002712 -0.000634 12.62347 4.80698 2.63892 0.000661 0.002712 0.000634 13.19305 0.00000 7.59037 0.004778 -0.000000 -0.006402 5.68486 0.00000 1.73992 -0.004778 -0.000000 0.006402 12.21879 0.00000 8.86789 0.003563 -0.000000 -0.000957 6.65912 0.00000 0.46240 -0.003563 -0.000000 0.000957 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2233062210 eV energy without entropy= -689.2233062210 energy(sigma->0) = -689.22330622 d Force = 0.4166510E-03[ 0.349E-03, 0.484E-03] d Energy = 0.4351589E-03-0.185E-04 d Force =-0.4606484E+00[-0.461E+00,-0.460E+00] d Ewald =-0.8266726E+00 0.366E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000435 1 .order -0.000432 -0.000499 -0.000364 (g-gl).g = 0.200E-02 g.g = 0.216E-02 gl.gl = 0.256E-02 g(Force) = 0.204E-02 g(Stress)= 0.123E-03 ortho = 0.728E-04 gamma = 0.78061 trial = 0.22529 opt step = 0.83251 (harmonic = 0.83251) maximal distance =0.00544492 next E = -689.223794 (d E = -0.00092) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2110318E-02 (-0.4271935E-01) number of electron 559.9999952 magnetization augmentation part 35.1178851 magnetization free energy = -0.676522103069E+03 energy without entropy= -0.676522103069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.7191967E-03 (-0.9767649E-03) number of electron 559.9999952 magnetization augmentation part 35.1133977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9641 0.9641 free energy = -0.676522822265E+03 energy without entropy= -0.676522822265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5379545E-04 (-0.2938984E-04) number of electron 559.9999952 magnetization augmentation part 35.1123514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4583 1.0539 1.8626 free energy = -0.676522768470E+03 energy without entropy= -0.676522768470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5249181E-05 (-0.1622428E-04) number of electron 559.9999952 magnetization augmentation part 35.1131423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 2.2482 0.9485 0.9485 free energy = -0.676522763221E+03 energy without entropy= -0.676522763221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.1957196E-05 (-0.2376843E-05) number of electron 559.9999952 magnetization augmentation part 35.1131423 magnetization free energy = -0.676522761264E+03 energy without entropy= -0.676522761264E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2786 2 -35.2786 3 -34.8992 4 -34.8992 5 -34.8102 6 -34.8102 7 -34.8102 8 -34.8102 9 -38.9040 10 -38.9309 11 -38.8430 12 -38.8430 13 -38.8328 14 -38.8328 15 -38.8328 16 -38.8328 17 -95.0298 18 -95.0298 19 -95.0298 20 -95.0298 21 -94.6787 22 -94.6787 23 -94.6787 24 -94.6787 25 -93.7596 26 -93.7596 27 -93.2277 28 -93.2277 29 -93.0976 30 -93.0976 31 -93.0976 32 -93.0976 33 -74.2638 34 -74.2638 35 -74.2638 36 -74.2638 37 -74.5527 38 -74.5527 39 -74.5527 40 -74.5527 41 -74.4986 42 -74.4986 43 -74.4986 44 -74.4986 45 -74.7080 46 -74.7080 47 -74.7080 48 -74.7080 49 -74.3872 50 -74.3872 51 -74.3872 52 -74.3872 53 -74.3533 54 -74.3533 55 -74.3533 56 -74.3533 57 -74.6138 58 -74.6138 59 -74.6138 60 -74.6138 61 -74.0201 62 -74.0201 63 -74.0201 64 -74.0201 65 -75.0191 66 -75.0191 67 -74.6994 68 -74.6994 69 -74.9416 70 -74.9416 71 -74.9416 72 -74.9416 73 -74.6941 74 -74.6941 75 -74.6941 76 -74.6941 77 -75.2720 78 -75.2719 79 -75.2720 80 -75.2719 81 -74.9350 82 -74.9350 83 -74.9350 84 -74.9350 85 -74.9350 86 -74.9350 87 -38.5324 88 -38.5324 89 -38.9392 90 -38.9392 91 -37.8443 92 -37.8443 93 -38.7781 94 -38.7781 95 -38.0759 96 -38.0760 97 -38.0759 98 -38.0760 99 -38.4019 100 -38.4020 101 -38.4019 102 -38.4020 103 -38.0896 104 -38.0897 105 -38.0896 106 -38.0897 107 -38.3160 108 -38.3160 109 -38.3160 110 -38.3160 111 -38.9470 112 -38.9469 113 -38.9470 114 -38.9469 115 -38.7999 116 -38.7999 117 -38.7999 118 -38.7999 119 -38.4303 120 -38.4303 121 -38.4303 122 -38.4303 123 -38.2314 124 -38.2314 125 -38.2314 126 -38.2314 127 -38.4257 128 -38.4257 129 -38.5743 130 -38.5743 E-fermi : -0.0504 XC(G=0): -8.6656 alpha+bet : -7.9144 Fermi energy: -0.0503687551 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0026 2.00000 2 -28.0026 2.00000 3 -27.6426 2.00000 4 -27.6426 2.00000 5 -27.5483 2.00000 6 -27.5483 2.00000 7 -27.5420 2.00000 8 -27.5419 2.00000 9 -23.4729 2.00000 10 -23.4633 2.00000 11 -23.4035 2.00000 12 -23.4002 2.00000 13 -23.1161 2.00000 14 -23.1105 2.00000 15 -23.0571 2.00000 16 -23.0523 2.00000 17 -20.0285 2.00000 18 -19.9996 2.00000 19 -19.9550 2.00000 20 -19.9207 2.00000 21 -19.7903 2.00000 22 -19.7687 2.00000 23 -19.7334 2.00000 24 -19.7305 2.00000 25 -19.6927 2.00000 26 -19.6664 2.00000 27 -19.6290 2.00000 28 -19.6262 2.00000 29 -19.5591 2.00000 30 -19.5511 2.00000 31 -19.5431 2.00000 32 -19.5361 2.00000 33 -19.5329 2.00000 34 -19.4996 2.00000 35 -19.4950 2.00000 36 -19.4849 2.00000 37 -19.3135 2.00000 38 -19.2827 2.00000 39 -19.2359 2.00000 40 -19.2346 2.00000 41 -19.2249 2.00000 42 -19.2182 2.00000 43 -19.1886 2.00000 44 -19.1845 2.00000 45 -19.1784 2.00000 46 -19.1758 2.00000 47 -19.1215 2.00000 48 -19.1129 2.00000 49 -19.0919 2.00000 50 -19.0562 2.00000 51 -18.9566 2.00000 52 -18.9191 2.00000 53 -18.9165 2.00000 54 -18.9087 2.00000 55 -18.8713 2.00000 56 -18.8560 2.00000 57 -18.8540 2.00000 58 -18.8513 2.00000 59 -18.8180 2.00000 60 -18.7989 2.00000 61 -18.7628 2.00000 62 -18.7394 2.00000 63 -13.4370 2.00000 64 -13.4355 2.00000 65 -12.8788 2.00000 66 -12.8730 2.00000 67 -12.8200 2.00000 68 -12.8167 2.00000 69 -12.7363 2.00000 70 -12.7339 2.00000 71 -11.5149 2.00000 72 -11.5147 2.00000 73 -11.5080 2.00000 74 -11.5057 2.00000 75 -11.4761 2.00000 76 -11.4761 2.00000 77 -11.1824 2.00000 78 -11.1773 2.00000 79 -11.1569 2.00000 80 -11.1515 2.00000 81 -11.1506 2.00000 82 -11.1464 2.00000 83 -11.1268 2.00000 84 -11.1232 2.00000 85 -11.0978 2.00000 86 -11.0941 2.00000 87 -11.0689 2.00000 88 -11.0647 2.00000 89 -11.0453 2.00000 90 -11.0409 2.00000 91 -11.0390 2.00000 92 -11.0389 2.00000 93 -11.0294 2.00000 94 -11.0275 2.00000 95 -9.4987 2.00000 96 -9.3205 2.00000 97 -9.2893 2.00000 98 -9.1136 2.00000 99 -9.0532 2.00000 100 -8.8124 2.00000 101 -8.8062 2.00000 102 -8.6600 2.00000 103 -8.0992 2.00000 104 -7.9483 2.00000 105 -7.8598 2.00000 106 -7.7205 2.00000 107 -7.6977 2.00000 108 -7.6880 2.00000 109 -7.6555 2.00000 110 -7.6210 2.00000 111 -7.5938 2.00000 112 -7.5257 2.00000 113 -7.4831 2.00000 114 -7.4608 2.00000 115 -7.4464 2.00000 116 -7.4353 2.00000 117 -7.4067 2.00000 118 -7.3424 2.00000 119 -7.3333 2.00000 120 -7.3033 2.00000 121 -7.2589 2.00000 122 -7.1868 2.00000 123 -7.1746 2.00000 124 -7.0701 2.00000 125 -7.0298 2.00000 126 -6.9744 2.00000 127 -6.9690 2.00000 128 -6.8559 2.00000 129 -6.7947 2.00000 130 -6.7424 2.00000 131 -6.6560 2.00000 132 -6.6516 2.00000 133 -6.6400 2.00000 134 -6.6000 2.00000 135 -6.5683 2.00000 136 -6.5298 2.00000 137 -6.3777 2.00000 138 -6.3773 2.00000 139 -6.3322 2.00000 140 -6.2422 2.00000 141 -6.2176 2.00000 142 -6.1940 2.00000 143 -6.0972 2.00000 144 -6.0872 2.00000 145 -5.9348 2.00000 146 -5.9340 2.00000 147 -5.7471 2.00000 148 -5.7045 2.00000 149 -5.3569 2.00000 150 -5.3181 2.00000 151 -5.1851 2.00000 152 -5.1645 2.00000 153 -4.9450 2.00000 154 -4.8634 2.00000 155 -4.8621 2.00000 156 -4.8463 2.00000 157 -4.7717 2.00000 158 -4.6922 2.00000 159 -4.6455 2.00000 160 -4.5936 2.00000 161 -4.5871 2.00000 162 -4.5418 2.00000 163 -4.4483 2.00000 164 -4.4357 2.00000 165 -4.3380 2.00000 166 -4.3036 2.00000 167 -4.1437 2.00000 168 -4.1295 2.00000 169 -3.8333 2.00000 170 -3.7542 2.00000 171 -3.7402 2.00000 172 -3.7138 2.00000 173 -3.6558 2.00000 174 -3.6153 2.00000 175 -3.5429 2.00000 176 -3.4985 2.00000 177 -3.4864 2.00000 178 -3.4508 2.00000 179 -3.4257 2.00000 180 -3.3628 2.00000 181 -3.2756 2.00000 182 -3.2696 2.00000 183 -3.2418 2.00000 184 -3.2312 2.00000 185 -3.2180 2.00000 186 -3.1918 2.00000 187 -3.1874 2.00000 188 -3.1478 2.00000 189 -3.1309 2.00000 190 -3.1013 2.00000 191 -3.0748 2.00000 192 -2.9992 2.00000 193 -2.9853 2.00000 194 -2.9802 2.00000 195 -2.9108 2.00000 196 -2.8655 2.00000 197 -2.8344 2.00000 198 -2.8274 2.00000 199 -2.8220 2.00000 200 -2.7586 2.00000 201 -2.7448 2.00000 202 -2.6952 2.00000 203 -2.5812 2.00000 204 -2.5668 2.00000 205 -2.5564 2.00000 206 -2.5253 2.00000 207 -2.5206 2.00000 208 -2.5005 2.00000 209 -2.4023 2.00000 210 -2.3805 2.00000 211 -2.3280 2.00000 212 -2.3018 2.00000 213 -2.2713 2.00000 214 -2.2463 2.00000 215 -2.2316 2.00000 216 -2.2287 2.00000 217 -2.1556 2.00000 218 -2.1305 2.00000 219 -2.0837 2.00000 220 -2.0167 2.00000 221 -1.9651 2.00000 222 -1.9571 2.00000 223 -1.9116 2.00000 224 -1.7753 2.00000 225 -1.7744 2.00000 226 -1.7531 2.00000 227 -1.7424 2.00000 228 -1.7048 2.00000 229 -1.5947 2.00000 230 -1.5826 2.00000 231 -1.5552 2.00000 232 -1.5446 2.00000 233 -1.5086 2.00000 234 -1.4973 2.00000 235 -1.4115 2.00000 236 -1.3892 2.00000 237 -1.3441 2.00000 238 -1.2862 2.00000 239 -1.2731 2.00000 240 -1.2387 2.00000 241 -1.2198 2.00000 242 -1.2032 2.00000 243 -1.2000 2.00000 244 -1.1987 2.00000 245 -1.1511 2.00000 246 -1.1045 2.00000 247 -1.0997 2.00000 248 -1.0739 2.00000 249 -1.0664 2.00000 250 -1.0557 2.00000 251 -1.0469 2.00000 252 -0.9824 2.00000 253 -0.9798 2.00000 254 -0.9598 2.00000 255 -0.9494 2.00000 256 -0.9256 2.00000 257 -0.9179 2.00000 258 -0.8900 2.00000 259 -0.8806 2.00000 260 -0.8700 2.00000 261 -0.8579 2.00000 262 -0.8574 2.00000 263 -0.8472 2.00000 264 -0.8273 2.00000 265 -0.8165 2.00000 266 -0.8128 2.00000 267 -0.7489 2.00000 268 -0.7303 2.00000 269 -0.7126 2.00000 270 -0.7067 2.00000 271 -0.6651 2.00000 272 -0.6512 2.00000 273 -0.6506 2.00000 274 -0.6470 2.00000 275 -0.5727 2.00000 276 -0.5561 2.00000 277 -0.5377 2.00000 278 -0.5337 2.00000 279 -0.3693 2.00000 280 -0.3526 2.00000 281 4.6508 0.00000 282 5.7798 0.00000 283 5.9990 0.00000 284 6.2850 0.00000 285 6.3969 0.00000 286 6.5899 0.00000 287 6.6251 0.00000 288 6.7193 0.00000 289 6.8798 0.00000 290 6.9268 0.00000 291 7.0800 0.00000 292 7.1390 0.00000 293 7.1441 0.00000 294 7.2136 0.00000 295 7.3137 0.00000 296 7.3167 0.00000 297 7.3771 0.00000 298 7.4065 0.00000 299 7.6197 0.00000 300 7.6657 0.00000 301 7.6674 0.00000 302 7.6967 0.00000 303 7.7656 0.00000 304 7.7807 0.00000 305 7.7828 0.00000 306 7.8123 0.00000 307 7.8250 0.00000 308 7.9024 0.00000 309 7.9321 0.00000 310 7.9883 0.00000 311 8.0068 0.00000 312 8.0189 0.00000 313 8.0250 0.00000 314 8.0766 0.00000 315 8.1331 0.00000 316 8.1422 0.00000 317 8.1488 0.00000 318 8.1683 0.00000 319 8.2192 0.00000 320 8.2609 0.00000 321 8.2767 0.00000 322 8.2794 0.00000 323 8.3304 0.00000 324 8.4186 0.00000 325 8.4235 0.00000 326 8.4251 0.00000 327 8.4632 0.00000 328 8.4861 0.00000 329 8.5216 0.00000 330 8.6011 0.00000 331 8.6578 0.00000 332 8.6794 0.00000 333 8.6819 0.00000 334 8.6857 0.00000 335 8.7401 0.00000 336 8.7653 0.00000 337 8.7970 0.00000 338 8.7996 0.00000 339 8.9180 0.00000 340 8.9316 0.00000 341 8.9436 0.00000 342 8.9644 0.00000 343 8.9826 0.00000 344 9.0041 0.00000 345 9.0392 0.00000 346 9.0572 0.00000 347 9.1196 0.00000 348 9.1605 0.00000 349 9.1744 0.00000 350 9.1961 0.00000 351 9.2328 0.00000 352 9.2631 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0026 2.00000 2 -28.0026 2.00000 3 -27.6426 2.00000 4 -27.6426 2.00000 5 -27.5483 2.00000 6 -27.5483 2.00000 7 -27.5419 2.00000 8 -27.5419 2.00000 9 -23.4721 2.00000 10 -23.4641 2.00000 11 -23.4043 2.00000 12 -23.3993 2.00000 13 -23.1166 2.00000 14 -23.1100 2.00000 15 -23.0565 2.00000 16 -23.0529 2.00000 17 -20.0283 2.00000 18 -20.0000 2.00000 19 -19.9546 2.00000 20 -19.9215 2.00000 21 -19.7883 2.00000 22 -19.7680 2.00000 23 -19.7339 2.00000 24 -19.7322 2.00000 25 -19.6928 2.00000 26 -19.6649 2.00000 27 -19.6291 2.00000 28 -19.6286 2.00000 29 -19.5576 2.00000 30 -19.5530 2.00000 31 -19.5471 2.00000 32 -19.5347 2.00000 33 -19.5288 2.00000 34 -19.5017 2.00000 35 -19.4894 2.00000 36 -19.4883 2.00000 37 -19.3107 2.00000 38 -19.2852 2.00000 39 -19.2398 2.00000 40 -19.2304 2.00000 41 -19.2265 2.00000 42 -19.2206 2.00000 43 -19.1889 2.00000 44 -19.1848 2.00000 45 -19.1777 2.00000 46 -19.1741 2.00000 47 -19.1189 2.00000 48 -19.1159 2.00000 49 -19.0850 2.00000 50 -19.0617 2.00000 51 -18.9562 2.00000 52 -18.9191 2.00000 53 -18.9172 2.00000 54 -18.9089 2.00000 55 -18.8719 2.00000 56 -18.8552 2.00000 57 -18.8532 2.00000 58 -18.8514 2.00000 59 -18.8181 2.00000 60 -18.7989 2.00000 61 -18.7629 2.00000 62 -18.7395 2.00000 63 -13.4363 2.00000 64 -13.4362 2.00000 65 -12.8763 2.00000 66 -12.8756 2.00000 67 -12.8186 2.00000 68 -12.8181 2.00000 69 -12.7352 2.00000 70 -12.7346 2.00000 71 -11.5151 2.00000 72 -11.5147 2.00000 73 -11.5073 2.00000 74 -11.5064 2.00000 75 -11.4762 2.00000 76 -11.4760 2.00000 77 -11.1802 2.00000 78 -11.1801 2.00000 79 -11.1569 2.00000 80 -11.1567 2.00000 81 -11.1451 2.00000 82 -11.1450 2.00000 83 -11.1263 2.00000 84 -11.1260 2.00000 85 -11.0955 2.00000 86 -11.0955 2.00000 87 -11.0668 2.00000 88 -11.0667 2.00000 89 -11.0437 2.00000 90 -11.0432 2.00000 91 -11.0391 2.00000 92 -11.0389 2.00000 93 -11.0283 2.00000 94 -11.0283 2.00000 95 -9.4902 2.00000 96 -9.3398 2.00000 97 -9.2772 2.00000 98 -9.1411 2.00000 99 -9.0019 2.00000 100 -8.8630 2.00000 101 -8.7809 2.00000 102 -8.6616 2.00000 103 -8.0855 2.00000 104 -7.9732 2.00000 105 -7.8619 2.00000 106 -7.7076 2.00000 107 -7.6984 2.00000 108 -7.6854 2.00000 109 -7.6465 2.00000 110 -7.6386 2.00000 111 -7.5641 2.00000 112 -7.5524 2.00000 113 -7.4881 2.00000 114 -7.4441 2.00000 115 -7.4315 2.00000 116 -7.4314 2.00000 117 -7.3831 2.00000 118 -7.3755 2.00000 119 -7.3226 2.00000 120 -7.3129 2.00000 121 -7.2479 2.00000 122 -7.1905 2.00000 123 -7.1593 2.00000 124 -7.0915 2.00000 125 -7.0190 2.00000 126 -6.9929 2.00000 127 -6.9761 2.00000 128 -6.9370 2.00000 129 -6.7471 2.00000 130 -6.7171 2.00000 131 -6.6807 2.00000 132 -6.6496 2.00000 133 -6.6147 2.00000 134 -6.5733 2.00000 135 -6.5659 2.00000 136 -6.5284 2.00000 137 -6.4253 2.00000 138 -6.3481 2.00000 139 -6.3421 2.00000 140 -6.2356 2.00000 141 -6.2282 2.00000 142 -6.1949 2.00000 143 -6.0920 2.00000 144 -6.0895 2.00000 145 -5.9428 2.00000 146 -5.9243 2.00000 147 -5.7378 2.00000 148 -5.7138 2.00000 149 -5.3460 2.00000 150 -5.3247 2.00000 151 -5.2083 2.00000 152 -5.1606 2.00000 153 -4.9145 2.00000 154 -4.8989 2.00000 155 -4.8442 2.00000 156 -4.8002 2.00000 157 -4.7645 2.00000 158 -4.7338 2.00000 159 -4.6158 2.00000 160 -4.5976 2.00000 161 -4.5844 2.00000 162 -4.5667 2.00000 163 -4.4442 2.00000 164 -4.4346 2.00000 165 -4.3319 2.00000 166 -4.3287 2.00000 167 -4.1523 2.00000 168 -4.1245 2.00000 169 -3.8440 2.00000 170 -3.7685 2.00000 171 -3.7202 2.00000 172 -3.7094 2.00000 173 -3.6470 2.00000 174 -3.6217 2.00000 175 -3.5614 2.00000 176 -3.5252 2.00000 177 -3.4654 2.00000 178 -3.4583 2.00000 179 -3.4171 2.00000 180 -3.3829 2.00000 181 -3.2739 2.00000 182 -3.2481 2.00000 183 -3.2353 2.00000 184 -3.2243 2.00000 185 -3.1969 2.00000 186 -3.1827 2.00000 187 -3.1721 2.00000 188 -3.1718 2.00000 189 -3.1363 2.00000 190 -3.0998 2.00000 191 -3.0766 2.00000 192 -2.9961 2.00000 193 -2.9884 2.00000 194 -2.9604 2.00000 195 -2.9290 2.00000 196 -2.8886 2.00000 197 -2.8744 2.00000 198 -2.8249 2.00000 199 -2.7956 2.00000 200 -2.7379 2.00000 201 -2.7185 2.00000 202 -2.7057 2.00000 203 -2.5723 2.00000 204 -2.5605 2.00000 205 -2.5465 2.00000 206 -2.5325 2.00000 207 -2.5226 2.00000 208 -2.5067 2.00000 209 -2.4136 2.00000 210 -2.3760 2.00000 211 -2.3145 2.00000 212 -2.3121 2.00000 213 -2.2675 2.00000 214 -2.2549 2.00000 215 -2.2171 2.00000 216 -2.2121 2.00000 217 -2.1621 2.00000 218 -2.1365 2.00000 219 -2.1220 2.00000 220 -2.0023 2.00000 221 -1.9745 2.00000 222 -1.9513 2.00000 223 -1.9005 2.00000 224 -1.7852 2.00000 225 -1.7815 2.00000 226 -1.7506 2.00000 227 -1.7314 2.00000 228 -1.7211 2.00000 229 -1.5905 2.00000 230 -1.5879 2.00000 231 -1.5413 2.00000 232 -1.5364 2.00000 233 -1.5197 2.00000 234 -1.4664 2.00000 235 -1.4130 2.00000 236 -1.4029 2.00000 237 -1.3435 2.00000 238 -1.2907 2.00000 239 -1.2824 2.00000 240 -1.2304 2.00000 241 -1.2277 2.00000 242 -1.2060 2.00000 243 -1.1932 2.00000 244 -1.1795 2.00000 245 -1.1465 2.00000 246 -1.1235 2.00000 247 -1.1015 2.00000 248 -1.0965 2.00000 249 -1.0630 2.00000 250 -1.0361 2.00000 251 -1.0268 2.00000 252 -1.0168 2.00000 253 -0.9886 2.00000 254 -0.9670 2.00000 255 -0.9406 2.00000 256 -0.9276 2.00000 257 -0.9262 2.00000 258 -0.8997 2.00000 259 -0.8985 2.00000 260 -0.8700 2.00000 261 -0.8677 2.00000 262 -0.8261 2.00000 263 -0.8244 2.00000 264 -0.8061 2.00000 265 -0.7965 2.00000 266 -0.7836 2.00000 267 -0.7729 2.00000 268 -0.7356 2.00000 269 -0.7239 2.00000 270 -0.7211 2.00000 271 -0.6823 2.00000 272 -0.6563 2.00000 273 -0.6540 2.00000 274 -0.6418 2.00000 275 -0.5766 2.00000 276 -0.5648 2.00000 277 -0.5602 2.00000 278 -0.4780 2.00000 279 -0.3780 2.00000 280 -0.3655 2.00000 281 4.9996 0.00000 282 5.1759 0.00000 283 6.1021 0.00000 284 6.1806 0.00000 285 6.4167 0.00000 286 6.5996 0.00000 287 6.6392 0.00000 288 6.7865 0.00000 289 6.9322 0.00000 290 7.0456 0.00000 291 7.1068 0.00000 292 7.1941 0.00000 293 7.2728 0.00000 294 7.2879 0.00000 295 7.3181 0.00000 296 7.3646 0.00000 297 7.3858 0.00000 298 7.4918 0.00000 299 7.5599 0.00000 300 7.5655 0.00000 301 7.6253 0.00000 302 7.6391 0.00000 303 7.7120 0.00000 304 7.7664 0.00000 305 7.7699 0.00000 306 7.8039 0.00000 307 7.8828 0.00000 308 7.9065 0.00000 309 7.9105 0.00000 310 7.9477 0.00000 311 7.9713 0.00000 312 7.9998 0.00000 313 8.0248 0.00000 314 8.0416 0.00000 315 8.0921 0.00000 316 8.0923 0.00000 317 8.1399 0.00000 318 8.1821 0.00000 319 8.2187 0.00000 320 8.2489 0.00000 321 8.2987 0.00000 322 8.3076 0.00000 323 8.3481 0.00000 324 8.3971 0.00000 325 8.4420 0.00000 326 8.4445 0.00000 327 8.4739 0.00000 328 8.4812 0.00000 329 8.5229 0.00000 330 8.5339 0.00000 331 8.5797 0.00000 332 8.6351 0.00000 333 8.6499 0.00000 334 8.7181 0.00000 335 8.7299 0.00000 336 8.8017 0.00000 337 8.8031 0.00000 338 8.8444 0.00000 339 8.8682 0.00000 340 8.9438 0.00000 341 8.9491 0.00000 342 8.9749 0.00000 343 8.9750 0.00000 344 9.0132 0.00000 345 9.0283 0.00000 346 9.0351 0.00000 347 9.1363 0.00000 348 9.1747 0.00000 349 9.1959 0.00000 350 9.2082 0.00000 351 9.2280 0.00000 352 9.2644 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0026 2.00000 2 -28.0026 2.00000 3 -27.6426 2.00000 4 -27.6426 2.00000 5 -27.5483 2.00000 6 -27.5483 2.00000 7 -27.5420 2.00000 8 -27.5419 2.00000 9 -23.4713 2.00000 10 -23.4649 2.00000 11 -23.4052 2.00000 12 -23.3985 2.00000 13 -23.1171 2.00000 14 -23.1095 2.00000 15 -23.0560 2.00000 16 -23.0535 2.00000 17 -20.0289 2.00000 18 -19.9993 2.00000 19 -19.9547 2.00000 20 -19.9212 2.00000 21 -19.7865 2.00000 22 -19.7682 2.00000 23 -19.7355 2.00000 24 -19.7327 2.00000 25 -19.6932 2.00000 26 -19.6635 2.00000 27 -19.6310 2.00000 28 -19.6293 2.00000 29 -19.5547 2.00000 30 -19.5543 2.00000 31 -19.5521 2.00000 32 -19.5335 2.00000 33 -19.5246 2.00000 34 -19.5040 2.00000 35 -19.4897 2.00000 36 -19.4871 2.00000 37 -19.3068 2.00000 38 -19.2875 2.00000 39 -19.2451 2.00000 40 -19.2301 2.00000 41 -19.2246 2.00000 42 -19.2221 2.00000 43 -19.1912 2.00000 44 -19.1791 2.00000 45 -19.1790 2.00000 46 -19.1748 2.00000 47 -19.1239 2.00000 48 -19.1073 2.00000 49 -19.0806 2.00000 50 -19.0683 2.00000 51 -18.9566 2.00000 52 -18.9182 2.00000 53 -18.9175 2.00000 54 -18.9098 2.00000 55 -18.8725 2.00000 56 -18.8541 2.00000 57 -18.8526 2.00000 58 -18.8520 2.00000 59 -18.8182 2.00000 60 -18.7988 2.00000 61 -18.7631 2.00000 62 -18.7396 2.00000 63 -13.4370 2.00000 64 -13.4355 2.00000 65 -12.8785 2.00000 66 -12.8735 2.00000 67 -12.8193 2.00000 68 -12.8170 2.00000 69 -12.7366 2.00000 70 -12.7333 2.00000 71 -11.5155 2.00000 72 -11.5145 2.00000 73 -11.5071 2.00000 74 -11.5066 2.00000 75 -11.4762 2.00000 76 -11.4760 2.00000 77 -11.1822 2.00000 78 -11.1776 2.00000 79 -11.1564 2.00000 80 -11.1524 2.00000 81 -11.1513 2.00000 82 -11.1458 2.00000 83 -11.1276 2.00000 84 -11.1226 2.00000 85 -11.0974 2.00000 86 -11.0951 2.00000 87 -11.0691 2.00000 88 -11.0644 2.00000 89 -11.0458 2.00000 90 -11.0403 2.00000 91 -11.0398 2.00000 92 -11.0384 2.00000 93 -11.0294 2.00000 94 -11.0275 2.00000 95 -9.4978 2.00000 96 -9.3153 2.00000 97 -9.2809 2.00000 98 -9.1287 2.00000 99 -9.0253 2.00000 100 -8.8511 2.00000 101 -8.8415 2.00000 102 -8.6082 2.00000 103 -8.0908 2.00000 104 -7.9617 2.00000 105 -7.8673 2.00000 106 -7.7381 2.00000 107 -7.6934 2.00000 108 -7.6842 2.00000 109 -7.6463 2.00000 110 -7.6224 2.00000 111 -7.6150 2.00000 112 -7.4972 2.00000 113 -7.4605 2.00000 114 -7.4566 2.00000 115 -7.4367 2.00000 116 -7.4280 2.00000 117 -7.3952 2.00000 118 -7.3544 2.00000 119 -7.3199 2.00000 120 -7.3006 2.00000 121 -7.2463 2.00000 122 -7.2211 2.00000 123 -7.1984 2.00000 124 -7.0924 2.00000 125 -7.0230 2.00000 126 -6.9768 2.00000 127 -6.9568 2.00000 128 -6.8938 2.00000 129 -6.8240 2.00000 130 -6.7492 2.00000 131 -6.6410 2.00000 132 -6.6322 2.00000 133 -6.6177 2.00000 134 -6.5675 2.00000 135 -6.5435 2.00000 136 -6.5409 2.00000 137 -6.4202 2.00000 138 -6.3728 2.00000 139 -6.3397 2.00000 140 -6.2324 2.00000 141 -6.2259 2.00000 142 -6.1883 2.00000 143 -6.1012 2.00000 144 -6.0835 2.00000 145 -5.9530 2.00000 146 -5.9122 2.00000 147 -5.7288 2.00000 148 -5.7231 2.00000 149 -5.3741 2.00000 150 -5.2770 2.00000 151 -5.2318 2.00000 152 -5.1572 2.00000 153 -4.9431 2.00000 154 -4.8942 2.00000 155 -4.8079 2.00000 156 -4.7959 2.00000 157 -4.7810 2.00000 158 -4.6869 2.00000 159 -4.6659 2.00000 160 -4.5806 2.00000 161 -4.5743 2.00000 162 -4.5668 2.00000 163 -4.5140 2.00000 164 -4.3741 2.00000 165 -4.3467 2.00000 166 -4.3353 2.00000 167 -4.1573 2.00000 168 -4.1194 2.00000 169 -3.8592 2.00000 170 -3.7443 2.00000 171 -3.7406 2.00000 172 -3.7021 2.00000 173 -3.6500 2.00000 174 -3.6404 2.00000 175 -3.5280 2.00000 176 -3.5105 2.00000 177 -3.4955 2.00000 178 -3.4314 2.00000 179 -3.4122 2.00000 180 -3.4032 2.00000 181 -3.2940 2.00000 182 -3.2706 2.00000 183 -3.2370 2.00000 184 -3.2205 2.00000 185 -3.1972 2.00000 186 -3.1755 2.00000 187 -3.1718 2.00000 188 -3.1596 2.00000 189 -3.1061 2.00000 190 -3.0991 2.00000 191 -3.0848 2.00000 192 -3.0216 2.00000 193 -3.0051 2.00000 194 -2.9461 2.00000 195 -2.9136 2.00000 196 -2.8830 2.00000 197 -2.8576 2.00000 198 -2.8119 2.00000 199 -2.7922 2.00000 200 -2.7380 2.00000 201 -2.7303 2.00000 202 -2.6866 2.00000 203 -2.5825 2.00000 204 -2.5696 2.00000 205 -2.5532 2.00000 206 -2.5399 2.00000 207 -2.5213 2.00000 208 -2.4889 2.00000 209 -2.4254 2.00000 210 -2.3740 2.00000 211 -2.3320 2.00000 212 -2.2792 2.00000 213 -2.2739 2.00000 214 -2.2693 2.00000 215 -2.2067 2.00000 216 -2.2022 2.00000 217 -2.1998 2.00000 218 -2.1135 2.00000 219 -2.0752 2.00000 220 -2.0297 2.00000 221 -1.9607 2.00000 222 -1.9606 2.00000 223 -1.9143 2.00000 224 -1.7967 2.00000 225 -1.7737 2.00000 226 -1.7693 2.00000 227 -1.7502 2.00000 228 -1.7070 2.00000 229 -1.5963 2.00000 230 -1.5722 2.00000 231 -1.5455 2.00000 232 -1.5259 2.00000 233 -1.5248 2.00000 234 -1.4598 2.00000 235 -1.4102 2.00000 236 -1.3976 2.00000 237 -1.3570 2.00000 238 -1.2867 2.00000 239 -1.2744 2.00000 240 -1.2623 2.00000 241 -1.2397 2.00000 242 -1.2055 2.00000 243 -1.1864 2.00000 244 -1.1862 2.00000 245 -1.1450 2.00000 246 -1.1287 2.00000 247 -1.0862 2.00000 248 -1.0805 2.00000 249 -1.0702 2.00000 250 -1.0469 2.00000 251 -1.0247 2.00000 252 -1.0083 2.00000 253 -0.9693 2.00000 254 -0.9650 2.00000 255 -0.9472 2.00000 256 -0.9172 2.00000 257 -0.9151 2.00000 258 -0.9015 2.00000 259 -0.8985 2.00000 260 -0.8925 2.00000 261 -0.8759 2.00000 262 -0.8397 2.00000 263 -0.8380 2.00000 264 -0.8098 2.00000 265 -0.7976 2.00000 266 -0.7748 2.00000 267 -0.7737 2.00000 268 -0.7203 2.00000 269 -0.7090 2.00000 270 -0.6996 2.00000 271 -0.6898 2.00000 272 -0.6754 2.00000 273 -0.6530 2.00000 274 -0.6429 2.00000 275 -0.5868 2.00000 276 -0.5637 2.00000 277 -0.5600 2.00000 278 -0.4879 2.00000 279 -0.3741 2.00000 280 -0.3559 2.00000 281 5.1805 0.00000 282 5.3951 0.00000 283 5.4434 0.00000 284 5.9772 0.00000 285 6.5389 0.00000 286 6.6601 0.00000 287 6.8689 0.00000 288 6.9480 0.00000 289 6.9498 0.00000 290 7.1088 0.00000 291 7.1211 0.00000 292 7.1418 0.00000 293 7.2619 0.00000 294 7.3479 0.00000 295 7.3696 0.00000 296 7.3823 0.00000 297 7.4004 0.00000 298 7.4505 0.00000 299 7.4542 0.00000 300 7.5460 0.00000 301 7.5667 0.00000 302 7.7324 0.00000 303 7.7442 0.00000 304 7.7583 0.00000 305 7.7831 0.00000 306 7.8285 0.00000 307 7.8353 0.00000 308 7.9084 0.00000 309 7.9232 0.00000 310 7.9415 0.00000 311 7.9594 0.00000 312 7.9717 0.00000 313 8.0355 0.00000 314 8.0479 0.00000 315 8.0661 0.00000 316 8.0966 0.00000 317 8.1366 0.00000 318 8.1386 0.00000 319 8.1801 0.00000 320 8.2399 0.00000 321 8.2457 0.00000 322 8.2489 0.00000 323 8.4075 0.00000 324 8.4151 0.00000 325 8.4338 0.00000 326 8.4481 0.00000 327 8.4806 0.00000 328 8.4914 0.00000 329 8.5667 0.00000 330 8.5698 0.00000 331 8.6232 0.00000 332 8.6891 0.00000 333 8.6926 0.00000 334 8.7475 0.00000 335 8.7513 0.00000 336 8.7823 0.00000 337 8.7855 0.00000 338 8.8086 0.00000 339 8.8190 0.00000 340 8.8431 0.00000 341 8.8897 0.00000 342 8.8988 0.00000 343 8.9246 0.00000 344 9.0322 0.00000 345 9.0534 0.00000 346 9.0565 0.00000 347 9.0585 0.00000 348 9.0960 0.00000 349 9.1248 0.00000 350 9.2202 0.00000 351 9.2324 0.00000 352 9.2350 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0026 2.00000 2 -28.0026 2.00000 3 -27.6426 2.00000 4 -27.6425 2.00000 5 -27.5483 2.00000 6 -27.5482 2.00000 7 -27.5420 2.00000 8 -27.5419 2.00000 9 -23.4726 2.00000 10 -23.4630 2.00000 11 -23.4033 2.00000 12 -23.4000 2.00000 13 -23.1163 2.00000 14 -23.1109 2.00000 15 -23.0572 2.00000 16 -23.0524 2.00000 17 -20.0357 2.00000 18 -20.0081 2.00000 19 -19.9483 2.00000 20 -19.9121 2.00000 21 -19.7845 2.00000 22 -19.7758 2.00000 23 -19.7309 2.00000 24 -19.7283 2.00000 25 -19.6866 2.00000 26 -19.6710 2.00000 27 -19.6290 2.00000 28 -19.6256 2.00000 29 -19.5606 2.00000 30 -19.5511 2.00000 31 -19.5504 2.00000 32 -19.5493 2.00000 33 -19.5286 2.00000 34 -19.4938 2.00000 35 -19.4868 2.00000 36 -19.4810 2.00000 37 -19.3098 2.00000 38 -19.2817 2.00000 39 -19.2356 2.00000 40 -19.2345 2.00000 41 -19.2237 2.00000 42 -19.2192 2.00000 43 -19.1905 2.00000 44 -19.1869 2.00000 45 -19.1776 2.00000 46 -19.1644 2.00000 47 -19.1167 2.00000 48 -19.1142 2.00000 49 -19.0995 2.00000 50 -19.0609 2.00000 51 -18.9557 2.00000 52 -18.9214 2.00000 53 -18.9177 2.00000 54 -18.9112 2.00000 55 -18.8715 2.00000 56 -18.8557 2.00000 57 -18.8547 2.00000 58 -18.8546 2.00000 59 -18.8173 2.00000 60 -18.7981 2.00000 61 -18.7627 2.00000 62 -18.7394 2.00000 63 -13.4394 2.00000 64 -13.4389 2.00000 65 -12.8808 2.00000 66 -12.8754 2.00000 67 -12.8100 2.00000 68 -12.8089 2.00000 69 -12.7368 2.00000 70 -12.7326 2.00000 71 -11.5159 2.00000 72 -11.5153 2.00000 73 -11.5081 2.00000 74 -11.5062 2.00000 75 -11.4793 2.00000 76 -11.4787 2.00000 77 -11.1829 2.00000 78 -11.1779 2.00000 79 -11.1574 2.00000 80 -11.1517 2.00000 81 -11.1504 2.00000 82 -11.1463 2.00000 83 -11.1284 2.00000 84 -11.1239 2.00000 85 -11.0976 2.00000 86 -11.0940 2.00000 87 -11.0691 2.00000 88 -11.0645 2.00000 89 -11.0444 2.00000 90 -11.0411 2.00000 91 -11.0405 2.00000 92 -11.0390 2.00000 93 -11.0297 2.00000 94 -11.0271 2.00000 95 -9.4623 2.00000 96 -9.2701 2.00000 97 -9.2496 2.00000 98 -9.0805 2.00000 99 -9.0667 2.00000 100 -8.8774 2.00000 101 -8.8742 2.00000 102 -8.7158 2.00000 103 -8.0621 2.00000 104 -7.9917 2.00000 105 -7.9193 2.00000 106 -7.7171 2.00000 107 -7.7111 2.00000 108 -7.6834 2.00000 109 -7.6540 2.00000 110 -7.6169 2.00000 111 -7.5984 2.00000 112 -7.5126 2.00000 113 -7.4963 2.00000 114 -7.4567 2.00000 115 -7.4414 2.00000 116 -7.4218 2.00000 117 -7.4002 2.00000 118 -7.3384 2.00000 119 -7.3110 2.00000 120 -7.2917 2.00000 121 -7.2893 2.00000 122 -7.1948 2.00000 123 -7.1480 2.00000 124 -7.0865 2.00000 125 -7.0431 2.00000 126 -6.9405 2.00000 127 -6.9155 2.00000 128 -6.9015 2.00000 129 -6.7492 2.00000 130 -6.7322 2.00000 131 -6.6762 2.00000 132 -6.6528 2.00000 133 -6.5940 2.00000 134 -6.5928 2.00000 135 -6.5595 2.00000 136 -6.5144 2.00000 137 -6.4063 2.00000 138 -6.3428 2.00000 139 -6.2803 2.00000 140 -6.2771 2.00000 141 -6.2669 2.00000 142 -6.1623 2.00000 143 -6.1340 2.00000 144 -6.1281 2.00000 145 -5.9430 2.00000 146 -5.9243 2.00000 147 -5.7436 2.00000 148 -5.7011 2.00000 149 -5.3637 2.00000 150 -5.2894 2.00000 151 -5.1658 2.00000 152 -5.1408 2.00000 153 -4.9794 2.00000 154 -4.8805 2.00000 155 -4.8423 2.00000 156 -4.8144 2.00000 157 -4.7937 2.00000 158 -4.6722 2.00000 159 -4.6636 2.00000 160 -4.6178 2.00000 161 -4.5904 2.00000 162 -4.5724 2.00000 163 -4.4724 2.00000 164 -4.3692 2.00000 165 -4.3140 2.00000 166 -4.2757 2.00000 167 -4.2342 2.00000 168 -4.2061 2.00000 169 -3.8193 2.00000 170 -3.8145 2.00000 171 -3.7756 2.00000 172 -3.6710 2.00000 173 -3.6103 2.00000 174 -3.5814 2.00000 175 -3.5149 2.00000 176 -3.4737 2.00000 177 -3.4020 2.00000 178 -3.3675 2.00000 179 -3.3596 2.00000 180 -3.3072 2.00000 181 -3.2933 2.00000 182 -3.2722 2.00000 183 -3.2133 2.00000 184 -3.2003 2.00000 185 -3.1972 2.00000 186 -3.1949 2.00000 187 -3.1506 2.00000 188 -3.1506 2.00000 189 -3.1322 2.00000 190 -3.1191 2.00000 191 -3.0747 2.00000 192 -3.0493 2.00000 193 -3.0464 2.00000 194 -2.9774 2.00000 195 -2.9420 2.00000 196 -2.9212 2.00000 197 -2.8921 2.00000 198 -2.8712 2.00000 199 -2.8115 2.00000 200 -2.7724 2.00000 201 -2.7473 2.00000 202 -2.6689 2.00000 203 -2.6256 2.00000 204 -2.6078 2.00000 205 -2.6075 2.00000 206 -2.5985 2.00000 207 -2.5326 2.00000 208 -2.5187 2.00000 209 -2.3982 2.00000 210 -2.3856 2.00000 211 -2.3315 2.00000 212 -2.3230 2.00000 213 -2.2441 2.00000 214 -2.2417 2.00000 215 -2.2046 2.00000 216 -2.1911 2.00000 217 -2.1495 2.00000 218 -2.0378 2.00000 219 -2.0130 2.00000 220 -2.0090 2.00000 221 -1.9622 2.00000 222 -1.9519 2.00000 223 -1.8707 2.00000 224 -1.7871 2.00000 225 -1.7591 2.00000 226 -1.7558 2.00000 227 -1.7499 2.00000 228 -1.7443 2.00000 229 -1.5652 2.00000 230 -1.5617 2.00000 231 -1.5420 2.00000 232 -1.5417 2.00000 233 -1.5189 2.00000 234 -1.4856 2.00000 235 -1.4337 2.00000 236 -1.4112 2.00000 237 -1.3450 2.00000 238 -1.3137 2.00000 239 -1.2815 2.00000 240 -1.2390 2.00000 241 -1.2104 2.00000 242 -1.2005 2.00000 243 -1.1913 2.00000 244 -1.1851 2.00000 245 -1.1542 2.00000 246 -1.1240 2.00000 247 -1.0917 2.00000 248 -1.0758 2.00000 249 -1.0580 2.00000 250 -1.0398 2.00000 251 -1.0080 2.00000 252 -1.0050 2.00000 253 -0.9789 2.00000 254 -0.9476 2.00000 255 -0.9411 2.00000 256 -0.9369 2.00000 257 -0.9171 2.00000 258 -0.9162 2.00000 259 -0.9011 2.00000 260 -0.9007 2.00000 261 -0.8669 2.00000 262 -0.8650 2.00000 263 -0.8521 2.00000 264 -0.8320 2.00000 265 -0.8158 2.00000 266 -0.7946 2.00000 267 -0.7546 2.00000 268 -0.7506 2.00000 269 -0.7365 2.00000 270 -0.7294 2.00000 271 -0.7263 2.00000 272 -0.6619 2.00000 273 -0.6503 2.00000 274 -0.6456 2.00000 275 -0.5746 2.00000 276 -0.5604 2.00000 277 -0.5543 2.00000 278 -0.5277 2.00000 279 -0.3726 2.00000 280 -0.3451 2.00000 281 5.2144 0.00000 282 5.4649 0.00000 283 6.2192 0.00000 284 6.2234 0.00000 285 6.3525 0.00000 286 6.4322 0.00000 287 6.5622 0.00000 288 6.7695 0.00000 289 6.7952 0.00000 290 6.8789 0.00000 291 7.0270 0.00000 292 7.0689 0.00000 293 7.1248 0.00000 294 7.1406 0.00000 295 7.2615 0.00000 296 7.3142 0.00000 297 7.3283 0.00000 298 7.3547 0.00000 299 7.3794 0.00000 300 7.6066 0.00000 301 7.6155 0.00000 302 7.6271 0.00000 303 7.7319 0.00000 304 7.7663 0.00000 305 7.7826 0.00000 306 7.8345 0.00000 307 7.8685 0.00000 308 7.9327 0.00000 309 7.9606 0.00000 310 8.0432 0.00000 311 8.0444 0.00000 312 8.0460 0.00000 313 8.0780 0.00000 314 8.0820 0.00000 315 8.1136 0.00000 316 8.1694 0.00000 317 8.2221 0.00000 318 8.2388 0.00000 319 8.2467 0.00000 320 8.2803 0.00000 321 8.3309 0.00000 322 8.3828 0.00000 323 8.3903 0.00000 324 8.3927 0.00000 325 8.4971 0.00000 326 8.5262 0.00000 327 8.5274 0.00000 328 8.5447 0.00000 329 8.5489 0.00000 330 8.5788 0.00000 331 8.5961 0.00000 332 8.7481 0.00000 333 8.7574 0.00000 334 8.7666 0.00000 335 8.7808 0.00000 336 8.7884 0.00000 337 8.8226 0.00000 338 8.8753 0.00000 339 8.8778 0.00000 340 8.9078 0.00000 341 8.9176 0.00000 342 8.9316 0.00000 343 8.9809 0.00000 344 8.9997 0.00000 345 9.0725 0.00000 346 9.0934 0.00000 347 9.0935 0.00000 348 9.1266 0.00000 349 9.1327 0.00000 350 9.1335 0.00000 351 9.2302 0.00000 352 9.2774 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0026 2.00000 2 -28.0026 2.00000 3 -27.6426 2.00000 4 -27.6426 2.00000 5 -27.5483 2.00000 6 -27.5482 2.00000 7 -27.5419 2.00000 8 -27.5419 2.00000 9 -23.4719 2.00000 10 -23.4639 2.00000 11 -23.4042 2.00000 12 -23.3992 2.00000 13 -23.1169 2.00000 14 -23.1103 2.00000 15 -23.0567 2.00000 16 -23.0530 2.00000 17 -20.0356 2.00000 18 -20.0085 2.00000 19 -19.9483 2.00000 20 -19.9127 2.00000 21 -19.7826 2.00000 22 -19.7750 2.00000 23 -19.7316 2.00000 24 -19.7310 2.00000 25 -19.6852 2.00000 26 -19.6716 2.00000 27 -19.6288 2.00000 28 -19.6273 2.00000 29 -19.5613 2.00000 30 -19.5547 2.00000 31 -19.5502 2.00000 32 -19.5457 2.00000 33 -19.5276 2.00000 34 -19.4936 2.00000 35 -19.4905 2.00000 36 -19.4781 2.00000 37 -19.3063 2.00000 38 -19.2848 2.00000 39 -19.2396 2.00000 40 -19.2299 2.00000 41 -19.2251 2.00000 42 -19.2210 2.00000 43 -19.1902 2.00000 44 -19.1873 2.00000 45 -19.1769 2.00000 46 -19.1657 2.00000 47 -19.1193 2.00000 48 -19.1115 2.00000 49 -19.0917 2.00000 50 -19.0663 2.00000 51 -18.9570 2.00000 52 -18.9216 2.00000 53 -18.9169 2.00000 54 -18.9115 2.00000 55 -18.8721 2.00000 56 -18.8554 2.00000 57 -18.8554 2.00000 58 -18.8533 2.00000 59 -18.8175 2.00000 60 -18.7982 2.00000 61 -18.7627 2.00000 62 -18.7396 2.00000 63 -13.4394 2.00000 64 -13.4390 2.00000 65 -12.8783 2.00000 66 -12.8780 2.00000 67 -12.8097 2.00000 68 -12.8090 2.00000 69 -12.7346 2.00000 70 -12.7345 2.00000 71 -11.5159 2.00000 72 -11.5155 2.00000 73 -11.5075 2.00000 74 -11.5067 2.00000 75 -11.4792 2.00000 76 -11.4789 2.00000 77 -11.1807 2.00000 78 -11.1807 2.00000 79 -11.1570 2.00000 80 -11.1566 2.00000 81 -11.1452 2.00000 82 -11.1451 2.00000 83 -11.1275 2.00000 84 -11.1272 2.00000 85 -11.0955 2.00000 86 -11.0954 2.00000 87 -11.0668 2.00000 88 -11.0667 2.00000 89 -11.0430 2.00000 90 -11.0427 2.00000 91 -11.0400 2.00000 92 -11.0398 2.00000 93 -11.0283 2.00000 94 -11.0282 2.00000 95 -9.4623 2.00000 96 -9.2697 2.00000 97 -9.2481 2.00000 98 -9.0779 2.00000 99 -9.0642 2.00000 100 -8.8880 2.00000 101 -8.8745 2.00000 102 -8.7119 2.00000 103 -8.0598 2.00000 104 -7.9949 2.00000 105 -7.9174 2.00000 106 -7.7226 2.00000 107 -7.7194 2.00000 108 -7.6685 2.00000 109 -7.6516 2.00000 110 -7.6142 2.00000 111 -7.5747 2.00000 112 -7.5694 2.00000 113 -7.5176 2.00000 114 -7.4432 2.00000 115 -7.4230 2.00000 116 -7.3965 2.00000 117 -7.3808 2.00000 118 -7.3640 2.00000 119 -7.3049 2.00000 120 -7.2879 2.00000 121 -7.2799 2.00000 122 -7.1988 2.00000 123 -7.1610 2.00000 124 -7.0810 2.00000 125 -7.0655 2.00000 126 -6.9315 2.00000 127 -6.9035 2.00000 128 -6.8938 2.00000 129 -6.7719 2.00000 130 -6.7333 2.00000 131 -6.6835 2.00000 132 -6.6794 2.00000 133 -6.5911 2.00000 134 -6.5626 2.00000 135 -6.5496 2.00000 136 -6.5392 2.00000 137 -6.3884 2.00000 138 -6.3073 2.00000 139 -6.3033 2.00000 140 -6.2863 2.00000 141 -6.2626 2.00000 142 -6.1545 2.00000 143 -6.1502 2.00000 144 -6.1280 2.00000 145 -5.9385 2.00000 146 -5.9271 2.00000 147 -5.7313 2.00000 148 -5.7147 2.00000 149 -5.3388 2.00000 150 -5.2989 2.00000 151 -5.1700 2.00000 152 -5.1637 2.00000 153 -4.9349 2.00000 154 -4.9339 2.00000 155 -4.8232 2.00000 156 -4.7975 2.00000 157 -4.7652 2.00000 158 -4.7351 2.00000 159 -4.6280 2.00000 160 -4.6062 2.00000 161 -4.6062 2.00000 162 -4.5787 2.00000 163 -4.4334 2.00000 164 -4.4230 2.00000 165 -4.3127 2.00000 166 -4.2826 2.00000 167 -4.2393 2.00000 168 -4.2002 2.00000 169 -3.8234 2.00000 170 -3.8192 2.00000 171 -3.7697 2.00000 172 -3.6588 2.00000 173 -3.6009 2.00000 174 -3.5963 2.00000 175 -3.5243 2.00000 176 -3.4600 2.00000 177 -3.3870 2.00000 178 -3.3581 2.00000 179 -3.3534 2.00000 180 -3.3363 2.00000 181 -3.3132 2.00000 182 -3.2554 2.00000 183 -3.2301 2.00000 184 -3.2158 2.00000 185 -3.1958 2.00000 186 -3.1794 2.00000 187 -3.1671 2.00000 188 -3.1335 2.00000 189 -3.1190 2.00000 190 -3.1047 2.00000 191 -3.0743 2.00000 192 -3.0609 2.00000 193 -3.0390 2.00000 194 -2.9636 2.00000 195 -2.9374 2.00000 196 -2.9159 2.00000 197 -2.8778 2.00000 198 -2.8649 2.00000 199 -2.7844 2.00000 200 -2.7794 2.00000 201 -2.7458 2.00000 202 -2.7388 2.00000 203 -2.6300 2.00000 204 -2.6253 2.00000 205 -2.6020 2.00000 206 -2.5797 2.00000 207 -2.5344 2.00000 208 -2.5241 2.00000 209 -2.3909 2.00000 210 -2.3581 2.00000 211 -2.3318 2.00000 212 -2.3182 2.00000 213 -2.2579 2.00000 214 -2.2502 2.00000 215 -2.1894 2.00000 216 -2.1809 2.00000 217 -2.1692 2.00000 218 -2.0534 2.00000 219 -2.0419 2.00000 220 -1.9739 2.00000 221 -1.9599 2.00000 222 -1.9545 2.00000 223 -1.8775 2.00000 224 -1.7785 2.00000 225 -1.7742 2.00000 226 -1.7657 2.00000 227 -1.7570 2.00000 228 -1.7436 2.00000 229 -1.5705 2.00000 230 -1.5546 2.00000 231 -1.5478 2.00000 232 -1.5368 2.00000 233 -1.4936 2.00000 234 -1.4797 2.00000 235 -1.4385 2.00000 236 -1.4036 2.00000 237 -1.3489 2.00000 238 -1.3243 2.00000 239 -1.2804 2.00000 240 -1.2340 2.00000 241 -1.2132 2.00000 242 -1.2012 2.00000 243 -1.1929 2.00000 244 -1.1843 2.00000 245 -1.1397 2.00000 246 -1.1345 2.00000 247 -1.1069 2.00000 248 -1.0632 2.00000 249 -1.0630 2.00000 250 -1.0339 2.00000 251 -1.0112 2.00000 252 -0.9956 2.00000 253 -0.9901 2.00000 254 -0.9854 2.00000 255 -0.9452 2.00000 256 -0.9410 2.00000 257 -0.9151 2.00000 258 -0.9030 2.00000 259 -0.9006 2.00000 260 -0.8862 2.00000 261 -0.8583 2.00000 262 -0.8482 2.00000 263 -0.8285 2.00000 264 -0.8174 2.00000 265 -0.8057 2.00000 266 -0.7955 2.00000 267 -0.7875 2.00000 268 -0.7563 2.00000 269 -0.7298 2.00000 270 -0.7264 2.00000 271 -0.7202 2.00000 272 -0.6795 2.00000 273 -0.6557 2.00000 274 -0.6480 2.00000 275 -0.5942 2.00000 276 -0.5783 2.00000 277 -0.5640 2.00000 278 -0.4741 2.00000 279 -0.3739 2.00000 280 -0.3635 2.00000 281 5.3836 0.00000 282 5.6942 0.00000 283 5.7959 0.00000 284 5.8736 0.00000 285 6.4079 0.00000 286 6.4724 0.00000 287 6.6097 0.00000 288 6.7414 0.00000 289 6.7566 0.00000 290 6.9038 0.00000 291 7.0961 0.00000 292 7.1038 0.00000 293 7.1609 0.00000 294 7.2683 0.00000 295 7.2904 0.00000 296 7.3706 0.00000 297 7.3726 0.00000 298 7.4650 0.00000 299 7.5091 0.00000 300 7.5175 0.00000 301 7.5883 0.00000 302 7.6534 0.00000 303 7.6542 0.00000 304 7.7979 0.00000 305 7.8308 0.00000 306 7.8387 0.00000 307 7.8806 0.00000 308 7.9148 0.00000 309 7.9159 0.00000 310 7.9551 0.00000 311 8.0277 0.00000 312 8.0294 0.00000 313 8.0611 0.00000 314 8.1110 0.00000 315 8.1205 0.00000 316 8.1617 0.00000 317 8.1972 0.00000 318 8.1996 0.00000 319 8.2557 0.00000 320 8.2587 0.00000 321 8.3669 0.00000 322 8.3676 0.00000 323 8.4027 0.00000 324 8.4119 0.00000 325 8.4621 0.00000 326 8.4631 0.00000 327 8.5124 0.00000 328 8.5200 0.00000 329 8.5441 0.00000 330 8.5747 0.00000 331 8.6341 0.00000 332 8.6363 0.00000 333 8.6858 0.00000 334 8.7043 0.00000 335 8.7637 0.00000 336 8.7913 0.00000 337 8.8094 0.00000 338 8.8194 0.00000 339 8.8443 0.00000 340 8.9302 0.00000 341 8.9426 0.00000 342 8.9958 0.00000 343 9.0400 0.00000 344 9.0410 0.00000 345 9.0880 0.00000 346 9.1005 0.00000 347 9.1488 0.00000 348 9.1566 0.00000 349 9.1652 0.00000 350 9.1820 0.00000 351 9.1965 0.00000 352 9.2768 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0026 2.00000 2 -28.0026 2.00000 3 -27.6426 2.00000 4 -27.6426 2.00000 5 -27.5483 2.00000 6 -27.5482 2.00000 7 -27.5420 2.00000 8 -27.5419 2.00000 9 -23.4710 2.00000 10 -23.4646 2.00000 11 -23.4051 2.00000 12 -23.3984 2.00000 13 -23.1174 2.00000 14 -23.1098 2.00000 15 -23.0562 2.00000 16 -23.0536 2.00000 17 -20.0363 2.00000 18 -20.0077 2.00000 19 -19.9486 2.00000 20 -19.9121 2.00000 21 -19.7808 2.00000 22 -19.7755 2.00000 23 -19.7347 2.00000 24 -19.7307 2.00000 25 -19.6828 2.00000 26 -19.6721 2.00000 27 -19.6293 2.00000 28 -19.6280 2.00000 29 -19.5605 2.00000 30 -19.5552 2.00000 31 -19.5546 2.00000 32 -19.5410 2.00000 33 -19.5274 2.00000 34 -19.4967 2.00000 35 -19.4905 2.00000 36 -19.4758 2.00000 37 -19.3022 2.00000 38 -19.2871 2.00000 39 -19.2450 2.00000 40 -19.2275 2.00000 41 -19.2246 2.00000 42 -19.2221 2.00000 43 -19.1927 2.00000 44 -19.1830 2.00000 45 -19.1770 2.00000 46 -19.1680 2.00000 47 -19.1231 2.00000 48 -19.1023 2.00000 49 -19.0890 2.00000 50 -19.0717 2.00000 51 -18.9564 2.00000 52 -18.9215 2.00000 53 -18.9180 2.00000 54 -18.9121 2.00000 55 -18.8728 2.00000 56 -18.8560 2.00000 57 -18.8540 2.00000 58 -18.8527 2.00000 59 -18.8175 2.00000 60 -18.7982 2.00000 61 -18.7628 2.00000 62 -18.7397 2.00000 63 -13.4398 2.00000 64 -13.4386 2.00000 65 -12.8804 2.00000 66 -12.8759 2.00000 67 -12.8107 2.00000 68 -12.8079 2.00000 69 -12.7368 2.00000 70 -12.7323 2.00000 71 -11.5159 2.00000 72 -11.5157 2.00000 73 -11.5089 2.00000 74 -11.5054 2.00000 75 -11.4791 2.00000 76 -11.4789 2.00000 77 -11.1828 2.00000 78 -11.1781 2.00000 79 -11.1570 2.00000 80 -11.1526 2.00000 81 -11.1510 2.00000 82 -11.1457 2.00000 83 -11.1294 2.00000 84 -11.1232 2.00000 85 -11.0972 2.00000 86 -11.0949 2.00000 87 -11.0695 2.00000 88 -11.0640 2.00000 89 -11.0446 2.00000 90 -11.0412 2.00000 91 -11.0408 2.00000 92 -11.0387 2.00000 93 -11.0296 2.00000 94 -11.0269 2.00000 95 -9.4621 2.00000 96 -9.2685 2.00000 97 -9.2460 2.00000 98 -9.0746 2.00000 99 -9.0650 2.00000 100 -8.8893 2.00000 101 -8.8834 2.00000 102 -8.7072 2.00000 103 -8.0629 2.00000 104 -7.9904 2.00000 105 -7.9162 2.00000 106 -7.7426 2.00000 107 -7.7068 2.00000 108 -7.6759 2.00000 109 -7.6465 2.00000 110 -7.6141 2.00000 111 -7.6061 2.00000 112 -7.5177 2.00000 113 -7.5025 2.00000 114 -7.4528 2.00000 115 -7.4408 2.00000 116 -7.4050 2.00000 117 -7.3924 2.00000 118 -7.3265 2.00000 119 -7.3000 2.00000 120 -7.2991 2.00000 121 -7.2801 2.00000 122 -7.1867 2.00000 123 -7.1855 2.00000 124 -7.1031 2.00000 125 -7.0408 2.00000 126 -6.9205 2.00000 127 -6.9019 2.00000 128 -6.8854 2.00000 129 -6.7909 2.00000 130 -6.7563 2.00000 131 -6.6680 2.00000 132 -6.6369 2.00000 133 -6.6329 2.00000 134 -6.6237 2.00000 135 -6.5293 2.00000 136 -6.5059 2.00000 137 -6.3713 2.00000 138 -6.3082 2.00000 139 -6.3038 2.00000 140 -6.2850 2.00000 141 -6.2621 2.00000 142 -6.1805 2.00000 143 -6.1315 2.00000 144 -6.1270 2.00000 145 -5.9540 2.00000 146 -5.9072 2.00000 147 -5.7309 2.00000 148 -5.7226 2.00000 149 -5.3500 2.00000 150 -5.2422 2.00000 151 -5.2102 2.00000 152 -5.1599 2.00000 153 -4.9587 2.00000 154 -4.9265 2.00000 155 -4.8203 2.00000 156 -4.8162 2.00000 157 -4.7795 2.00000 158 -4.6675 2.00000 159 -4.6470 2.00000 160 -4.6065 2.00000 161 -4.5942 2.00000 162 -4.5836 2.00000 163 -4.4768 2.00000 164 -4.4079 2.00000 165 -4.3065 2.00000 166 -4.2909 2.00000 167 -4.2343 2.00000 168 -4.2061 2.00000 169 -3.8194 2.00000 170 -3.8164 2.00000 171 -3.7819 2.00000 172 -3.6536 2.00000 173 -3.6200 2.00000 174 -3.5831 2.00000 175 -3.4907 2.00000 176 -3.4518 2.00000 177 -3.3897 2.00000 178 -3.3724 2.00000 179 -3.3508 2.00000 180 -3.3323 2.00000 181 -3.3055 2.00000 182 -3.2792 2.00000 183 -3.2410 2.00000 184 -3.2107 2.00000 185 -3.1807 2.00000 186 -3.1702 2.00000 187 -3.1599 2.00000 188 -3.1190 2.00000 189 -3.1174 2.00000 190 -3.1004 2.00000 191 -3.0891 2.00000 192 -3.0615 2.00000 193 -3.0347 2.00000 194 -2.9918 2.00000 195 -2.9523 2.00000 196 -2.9409 2.00000 197 -2.8721 2.00000 198 -2.8332 2.00000 199 -2.7940 2.00000 200 -2.7664 2.00000 201 -2.7366 2.00000 202 -2.7281 2.00000 203 -2.6342 2.00000 204 -2.6246 2.00000 205 -2.6102 2.00000 206 -2.5667 2.00000 207 -2.5295 2.00000 208 -2.5161 2.00000 209 -2.4290 2.00000 210 -2.3474 2.00000 211 -2.3229 2.00000 212 -2.3137 2.00000 213 -2.2726 2.00000 214 -2.2428 2.00000 215 -2.1996 2.00000 216 -2.1688 2.00000 217 -2.1648 2.00000 218 -2.0667 2.00000 219 -2.0029 2.00000 220 -1.9984 2.00000 221 -1.9714 2.00000 222 -1.9632 2.00000 223 -1.8808 2.00000 224 -1.7945 2.00000 225 -1.7695 2.00000 226 -1.7682 2.00000 227 -1.7594 2.00000 228 -1.7463 2.00000 229 -1.5654 2.00000 230 -1.5509 2.00000 231 -1.5464 2.00000 232 -1.5377 2.00000 233 -1.4812 2.00000 234 -1.4777 2.00000 235 -1.4301 2.00000 236 -1.4001 2.00000 237 -1.3513 2.00000 238 -1.3124 2.00000 239 -1.2711 2.00000 240 -1.2670 2.00000 241 -1.2273 2.00000 242 -1.2196 2.00000 243 -1.1930 2.00000 244 -1.1893 2.00000 245 -1.1610 2.00000 246 -1.1421 2.00000 247 -1.0871 2.00000 248 -1.0793 2.00000 249 -1.0488 2.00000 250 -1.0207 2.00000 251 -1.0115 2.00000 252 -0.9985 2.00000 253 -0.9609 2.00000 254 -0.9486 2.00000 255 -0.9348 2.00000 256 -0.9221 2.00000 257 -0.9204 2.00000 258 -0.9199 2.00000 259 -0.8954 2.00000 260 -0.8726 2.00000 261 -0.8720 2.00000 262 -0.8711 2.00000 263 -0.8607 2.00000 264 -0.8232 2.00000 265 -0.8232 2.00000 266 -0.7839 2.00000 267 -0.7668 2.00000 268 -0.7352 2.00000 269 -0.7314 2.00000 270 -0.7204 2.00000 271 -0.7182 2.00000 272 -0.6871 2.00000 273 -0.6537 2.00000 274 -0.6508 2.00000 275 -0.6086 2.00000 276 -0.5937 2.00000 277 -0.5568 2.00000 278 -0.4836 2.00000 279 -0.3630 2.00000 280 -0.3596 2.00000 281 5.4687 0.00000 282 5.7188 0.00000 283 5.9480 0.00000 284 5.9851 0.00000 285 6.0517 0.00000 286 6.2237 0.00000 287 6.3492 0.00000 288 6.7210 0.00000 289 7.0023 0.00000 290 7.0095 0.00000 291 7.1548 0.00000 292 7.2161 0.00000 293 7.2273 0.00000 294 7.2821 0.00000 295 7.3334 0.00000 296 7.3904 0.00000 297 7.3917 0.00000 298 7.3940 0.00000 299 7.4580 0.00000 300 7.5763 0.00000 301 7.6219 0.00000 302 7.6624 0.00000 303 7.7566 0.00000 304 7.7658 0.00000 305 7.7874 0.00000 306 7.8553 0.00000 307 7.8885 0.00000 308 7.8903 0.00000 309 7.9159 0.00000 310 7.9749 0.00000 311 8.0074 0.00000 312 8.0507 0.00000 313 8.0742 0.00000 314 8.1149 0.00000 315 8.1451 0.00000 316 8.1452 0.00000 317 8.1530 0.00000 318 8.2256 0.00000 319 8.2264 0.00000 320 8.2595 0.00000 321 8.2947 0.00000 322 8.3378 0.00000 323 8.3621 0.00000 324 8.3777 0.00000 325 8.4207 0.00000 326 8.4389 0.00000 327 8.4571 0.00000 328 8.5519 0.00000 329 8.5611 0.00000 330 8.6154 0.00000 331 8.6244 0.00000 332 8.6782 0.00000 333 8.7114 0.00000 334 8.7583 0.00000 335 8.7620 0.00000 336 8.7865 0.00000 337 8.7974 0.00000 338 8.8717 0.00000 339 8.8741 0.00000 340 8.8900 0.00000 341 8.9095 0.00000 342 8.9180 0.00000 343 8.9510 0.00000 344 9.0435 0.00000 345 9.0453 0.00000 346 9.0974 0.00000 347 9.1787 0.00000 348 9.2086 0.00000 349 9.2139 0.00000 350 9.2229 0.00000 351 9.2548 0.00000 352 9.2748 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.148 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.148 -2.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.730 0.000 -0.000 -16.484 0.000 -0.000 -0.001 -0.001 0.000 -16.733 0.001 0.000 -16.487 0.001 -0.001 -0.001 -0.000 0.001 -16.732 -0.000 0.001 -16.486 0.000 0.000 -16.484 0.000 -0.000 -16.235 0.000 -0.000 -0.001 -0.001 0.000 -16.487 0.001 0.000 -16.237 0.001 -0.001 -0.001 -0.000 0.001 -16.486 -0.000 0.001 -16.236 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.087 0.015 0.000 -0.075 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.385 0.000 0.000 -1.357 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.017 0.087 0.000 3.228 -0.003 0.000 -1.234 0.011 0.000 0.000 0.034 -0.013 -0.005 -0.025 0.015 0.000 -0.003 3.323 0.000 0.011 -1.313 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.357 0.000 0.000 1.341 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.075 0.000 -1.234 0.011 0.000 1.250 -0.020 0.000 0.000 -0.027 0.014 0.005 0.026 -0.002 0.000 0.011 -1.313 0.000 -0.020 1.313 0.000 0.000 0.014 0.008 0.011 0.000 0.000 0.035 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2995632 Edisp (eV): -12.70106 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.97866 1159.97866 1159.97866 Ewald -5404.00307 -8315.92189 -7314.16404 0.00000 -0.00000 405.81474 Hartree 5843.41596 3877.69896 4325.69508 0.00001 0.00004 270.51384 E(xc) -2509.72360 -2514.25039 -2511.06562 0.00014 0.00002 1.24416 Local -8727.86015 -4058.23390 -5308.17269 0.00176 -0.00004 -651.98792 n-local -688.31034 -696.73882 -688.96739 -0.01466 -0.00017 -1.78028 augment 157.24879 170.30072 156.37200 -0.00171 -0.00007 -0.76127 Kinetic 10182.81987 10392.04196 10193.97316 0.06251 0.00100 -23.41806 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.81632 -14.86601 -13.56891 -0.00000 0.00000 0.29786 ------------------------------------------------------------------------------------- Total -0.25020 0.00928 0.08024 0.00000 0.00000 -0.07693 in kB -0.26929 0.00999 0.08636 0.00000 0.00000 -0.08281 external pressure = -0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.59 direct lattice vectors reciprocal lattice vectors 19.738793142 0.000000000 -0.101500751 0.050685447 -0.062515723 0.004626191 9.869396571 7.997987999 -0.050750376 0.000000000 0.125031445 0.000000000 -0.861029423 0.000000000 9.433604938 0.000545349 0.000000000 0.106053791 length of vectors 19.739054108 12.703360827 9.472817627 0.080614092 0.125031445 0.106055193 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.147E-04 0.503E+02 0.127E+03 0.907E-11 -.508E+02 0.582E+00 0.000E+00 0.500E+00 -.664E-03 -.123E-06 -.191E-02 0.127E+03 -.147E-04 -.503E+02 -.127E+03 -.786E-11 0.508E+02 -.582E+00 0.000E+00 -.500E+00 0.664E-03 0.123E-06 0.191E-02 -.133E+03 -.458E-05 0.581E+02 0.133E+03 0.234E-11 -.583E+02 0.705E+00 0.000E+00 0.205E+00 -.315E-03 0.235E-06 0.115E-02 0.133E+03 0.458E-05 -.581E+02 -.133E+03 -.326E-11 0.583E+02 -.705E+00 0.000E+00 -.205E+00 0.315E-03 -.235E-06 -.115E-02 -.349E+02 -.765E+02 -.646E+02 0.343E+02 0.759E+02 0.652E+02 0.481E+00 0.579E+00 -.466E+00 -.170E-02 -.512E-03 -.184E-02 0.349E+02 -.765E+02 0.646E+02 -.343E+02 0.759E+02 -.652E+02 -.481E+00 0.579E+00 0.466E+00 0.170E-02 -.511E-03 0.184E-02 0.349E+02 0.765E+02 0.646E+02 -.343E+02 -.759E+02 -.652E+02 -.481E+00 -.579E+00 0.466E+00 0.170E-02 0.512E-03 0.184E-02 -.349E+02 0.765E+02 -.646E+02 0.343E+02 -.759E+02 0.652E+02 0.481E+00 -.579E+00 -.466E+00 -.170E-02 0.511E-03 -.184E-02 -.729E-12 -.862E-14 -.211E-11 0.431E-12 0.905E-13 0.207E-12 0.189E-28 0.000E+00 0.000E+00 -.329E-12 -.214E-12 0.122E-11 -.397E-13 0.153E-12 0.486E-13 0.686E-12 -.524E-13 0.680E-12 0.126E-28 0.000E+00 0.000E+00 -.107E-11 -.835E-12 -.399E-13 -.485E-13 -.288E-13 -.316E-13 -.124E-13 0.123E-12 0.194E-12 0.264E-27 0.000E+00 -.631E-29 0.870E-12 0.312E-12 0.567E-13 -.435E-12 -.387E-12 0.188E-11 -.393E-12 -.227E-12 0.844E-13 -.101E-27 0.000E+00 0.505E-28 0.157E-12 0.625E-13 0.578E-12 -.155E+01 0.162E+01 0.385E+01 0.152E+01 -.147E+01 -.430E+01 0.343E-01 -.124E+00 0.436E+00 0.223E-04 0.455E-04 0.115E-02 0.155E+01 0.162E+01 -.385E+01 -.152E+01 -.147E+01 0.430E+01 -.343E-01 -.124E+00 -.436E+00 -.222E-04 0.455E-04 -.115E-02 0.155E+01 -.162E+01 -.385E+01 -.152E+01 0.147E+01 0.430E+01 -.343E-01 0.124E+00 -.436E+00 -.223E-04 -.455E-04 -.115E-02 -.155E+01 -.162E+01 0.385E+01 0.152E+01 0.147E+01 -.430E+01 0.343E-01 0.124E+00 0.436E+00 0.222E-04 -.455E-04 0.115E-02 -.573E+02 -.679E+00 -.298E+01 0.562E+02 -.107E+01 0.380E+01 0.110E+01 0.178E+01 -.833E+00 -.378E-02 -.278E-02 0.139E-03 0.573E+02 -.679E+00 0.298E+01 -.562E+02 -.107E+01 -.380E+01 -.110E+01 0.178E+01 0.833E+00 0.378E-02 -.278E-02 -.139E-03 0.573E+02 0.679E+00 0.298E+01 -.562E+02 0.107E+01 -.380E+01 -.110E+01 -.178E+01 0.833E+00 0.378E-02 0.278E-02 -.139E-03 -.573E+02 0.679E+00 -.298E+01 0.562E+02 0.107E+01 0.380E+01 0.110E+01 -.178E+01 -.833E+00 -.378E-02 0.278E-02 0.139E-03 0.469E+02 0.231E+01 0.989E+01 -.493E+02 -.122E+01 -.966E+01 0.240E+01 -.107E+01 -.224E+00 0.291E-03 0.129E-02 -.180E-02 -.469E+02 0.231E+01 -.989E+01 0.493E+02 -.122E+01 0.966E+01 -.240E+01 -.107E+01 0.224E+00 -.291E-03 0.129E-02 0.180E-02 -.469E+02 -.231E+01 -.989E+01 0.493E+02 0.122E+01 0.966E+01 -.240E+01 0.107E+01 0.224E+00 -.291E-03 -.129E-02 0.180E-02 0.469E+02 -.231E+01 0.989E+01 -.493E+02 0.122E+01 -.966E+01 0.240E+01 0.107E+01 -.224E+00 0.291E-03 -.129E-02 -.180E-02 0.141E+02 -.572E-05 -.549E+02 -.145E+02 0.215E-12 0.552E+02 0.410E+00 0.000E+00 -.216E+00 -.266E-02 0.180E-06 0.489E-02 -.141E+02 0.572E-05 0.549E+02 0.145E+02 -.385E-12 -.552E+02 -.410E+00 0.000E+00 0.216E+00 0.266E-02 -.180E-06 -.489E-02 0.317E+02 -.312E-05 0.743E+02 -.323E+02 -.100E-10 -.748E+02 0.592E+00 0.000E+00 0.601E+00 -.227E-02 0.301E-06 0.247E-02 -.317E+02 0.312E-05 -.743E+02 0.323E+02 0.896E-11 0.748E+02 -.592E+00 0.000E+00 -.601E+00 0.227E-02 -.301E-06 -.247E-02 0.196E+02 -.794E+02 0.293E+02 -.198E+02 0.795E+02 -.297E+02 0.275E+00 -.128E+00 0.334E+00 -.311E-02 -.833E-03 -.701E-03 -.196E+02 -.794E+02 -.293E+02 0.198E+02 0.795E+02 0.297E+02 -.275E+00 -.128E+00 -.334E+00 0.311E-02 -.833E-03 0.701E-03 -.196E+02 0.794E+02 -.293E+02 0.198E+02 -.795E+02 0.297E+02 -.275E+00 0.128E+00 -.334E+00 0.311E-02 0.833E-03 0.701E-03 0.196E+02 0.794E+02 0.293E+02 -.198E+02 -.795E+02 -.297E+02 0.275E+00 0.128E+00 0.334E+00 -.311E-02 0.833E-03 -.701E-03 0.267E+02 -.216E+03 0.970E+02 -.368E+02 0.251E+03 -.117E+03 0.101E+02 -.355E+02 0.197E+02 0.158E-02 -.178E-02 0.111E-02 -.267E+02 -.216E+03 -.970E+02 0.368E+02 0.251E+03 0.117E+03 -.101E+02 -.355E+02 -.197E+02 -.158E-02 -.178E-02 -.111E-02 -.267E+02 0.216E+03 -.970E+02 0.368E+02 -.251E+03 0.117E+03 -.101E+02 0.355E+02 -.197E+02 -.158E-02 0.178E-02 -.111E-02 0.267E+02 0.216E+03 0.970E+02 -.368E+02 -.251E+03 -.117E+03 0.101E+02 0.355E+02 0.197E+02 0.158E-02 0.178E-02 0.111E-02 0.551E+01 0.225E+03 0.114E+03 -.144E+02 -.261E+03 -.136E+03 0.893E+01 0.360E+02 0.219E+02 -.359E-02 -.403E-02 0.487E-03 -.551E+01 0.225E+03 -.114E+03 0.144E+02 -.261E+03 0.136E+03 -.893E+01 0.360E+02 -.219E+02 0.359E-02 -.403E-02 -.487E-03 -.551E+01 -.225E+03 -.114E+03 0.144E+02 0.261E+03 0.136E+03 -.893E+01 -.360E+02 -.219E+02 0.359E-02 0.403E-02 -.487E-03 0.551E+01 -.225E+03 0.114E+03 -.144E+02 0.261E+03 -.136E+03 0.893E+01 -.360E+02 0.219E+02 -.359E-02 0.403E-02 0.487E-03 0.342E+02 0.370E+01 -.236E+03 -.487E+02 -.457E+01 0.278E+03 0.145E+02 0.866E+00 -.415E+02 -.317E-02 -.747E-03 0.942E-03 -.342E+02 0.370E+01 0.236E+03 0.487E+02 -.457E+01 -.278E+03 -.145E+02 0.866E+00 0.415E+02 0.317E-02 -.747E-03 -.942E-03 -.342E+02 -.370E+01 0.236E+03 0.487E+02 0.457E+01 -.278E+03 -.145E+02 -.866E+00 0.415E+02 0.317E-02 0.747E-03 -.942E-03 0.342E+02 -.370E+01 -.236E+03 -.487E+02 0.457E+01 0.278E+03 0.145E+02 -.866E+00 -.415E+02 -.317E-02 0.747E-03 0.942E-03 -.132E+02 -.201E+03 0.106E+03 0.489E+01 0.235E+03 -.123E+03 0.842E+01 -.340E+02 0.175E+02 -.253E-02 0.924E-03 0.264E-03 0.132E+02 -.201E+03 -.106E+03 -.489E+01 0.235E+03 0.123E+03 -.842E+01 -.340E+02 -.175E+02 0.253E-02 0.924E-03 -.264E-03 0.132E+02 0.201E+03 -.106E+03 -.489E+01 -.235E+03 0.123E+03 -.842E+01 0.340E+02 -.175E+02 0.253E-02 -.924E-03 -.264E-03 -.132E+02 0.201E+03 0.106E+03 0.489E+01 -.235E+03 -.123E+03 0.842E+01 0.340E+02 0.175E+02 -.253E-02 -.924E-03 0.264E-03 0.162E+02 0.196E+03 0.108E+03 -.271E+02 -.228E+03 -.126E+03 0.109E+02 0.327E+02 0.176E+02 0.257E-02 0.428E-02 0.246E-02 -.162E+02 0.196E+03 -.108E+03 0.271E+02 -.228E+03 0.126E+03 -.109E+02 0.327E+02 -.176E+02 -.257E-02 0.428E-02 -.246E-02 -.162E+02 -.196E+03 -.108E+03 0.271E+02 0.228E+03 0.126E+03 -.109E+02 -.327E+02 -.176E+02 -.257E-02 -.428E-02 -.246E-02 0.162E+02 -.196E+03 0.108E+03 -.271E+02 0.228E+03 -.126E+03 0.109E+02 -.327E+02 0.176E+02 0.257E-02 -.428E-02 0.246E-02 0.300E+02 -.249E+01 -.218E+03 -.423E+02 0.352E+01 0.257E+03 0.123E+02 -.102E+01 -.387E+02 0.155E-02 0.104E-02 0.119E-03 -.300E+02 -.249E+01 0.218E+03 0.423E+02 0.352E+01 -.257E+03 -.123E+02 -.102E+01 0.387E+02 -.155E-02 0.104E-02 -.119E-03 -.300E+02 0.249E+01 0.218E+03 0.423E+02 -.352E+01 -.257E+03 -.123E+02 0.102E+01 0.387E+02 -.155E-02 -.104E-02 -.119E-03 0.300E+02 0.249E+01 -.218E+03 -.423E+02 -.352E+01 0.257E+03 0.123E+02 0.102E+01 -.387E+02 0.155E-02 -.104E-02 0.119E-03 -.246E+03 -.488E+02 -.106E+02 0.286E+03 0.553E+02 0.143E+02 -.404E+02 -.650E+01 -.376E+01 0.585E-03 -.214E-03 -.663E-03 0.246E+03 -.488E+02 0.106E+02 -.286E+03 0.553E+02 -.143E+02 0.404E+02 -.650E+01 0.376E+01 -.585E-03 -.215E-03 0.663E-03 0.246E+03 0.488E+02 0.106E+02 -.286E+03 -.553E+02 -.143E+02 0.404E+02 0.650E+01 0.376E+01 -.585E-03 0.214E-03 0.663E-03 -.246E+03 0.488E+02 -.106E+02 0.286E+03 -.553E+02 0.143E+02 -.404E+02 0.650E+01 -.376E+01 0.585E-03 0.215E-03 -.663E-03 -.272E+03 0.179E+02 -.517E+00 0.319E+03 -.192E+02 0.129E+01 -.471E+02 0.132E+01 -.806E+00 -.681E-02 0.953E-03 0.781E-03 0.272E+03 0.179E+02 0.517E+00 -.319E+03 -.192E+02 -.129E+01 0.471E+02 0.132E+01 0.806E+00 0.681E-02 0.953E-03 -.782E-03 0.272E+03 -.179E+02 0.517E+00 -.319E+03 0.192E+02 -.129E+01 0.471E+02 -.132E+01 0.806E+00 0.681E-02 -.953E-03 -.781E-03 -.272E+03 -.179E+02 -.517E+00 0.319E+03 0.192E+02 0.129E+01 -.471E+02 -.132E+01 -.806E+00 -.681E-02 -.953E-03 0.782E-03 -.527E+01 -.568E-05 -.116E+03 -.886E+01 -.921E-11 0.828E+02 0.141E+02 0.000E+00 0.328E+02 0.107E-02 0.381E-07 0.531E-02 0.527E+01 0.568E-05 0.116E+03 0.886E+01 0.897E-11 -.828E+02 -.141E+02 0.000E+00 -.328E+02 -.107E-02 -.381E-07 -.531E-02 0.599E+00 0.299E-05 -.108E+03 -.503E+01 -.332E-11 0.749E+02 0.442E+01 0.000E+00 0.329E+02 -.448E-03 -.775E-07 -.116E-02 -.599E+00 -.299E-05 0.108E+03 0.503E+01 0.354E-11 -.749E+02 -.442E+01 0.000E+00 -.329E+02 0.448E-03 0.775E-07 0.116E-02 0.225E+02 0.526E+02 -.185E+00 -.278E+02 -.203E+02 -.949E+01 0.531E+01 -.323E+02 0.971E+01 -.128E-02 -.264E-03 -.170E-02 -.225E+02 0.526E+02 0.185E+00 0.278E+02 -.203E+02 0.949E+01 -.531E+01 -.323E+02 -.971E+01 0.128E-02 -.264E-03 0.170E-02 -.225E+02 -.526E+02 0.185E+00 0.278E+02 0.203E+02 0.949E+01 -.531E+01 0.323E+02 -.971E+01 0.128E-02 0.264E-03 0.170E-02 0.225E+02 -.526E+02 -.185E+00 -.278E+02 0.203E+02 -.949E+01 0.531E+01 0.323E+02 0.971E+01 -.128E-02 0.264E-03 -.170E-02 0.186E+02 -.106E+03 0.148E+03 -.541E+02 0.996E+02 -.166E+03 0.356E+02 0.657E+01 0.178E+02 -.464E-05 0.700E-03 0.290E-02 -.186E+02 -.106E+03 -.148E+03 0.541E+02 0.996E+02 0.166E+03 -.356E+02 0.657E+01 -.178E+02 0.475E-05 0.700E-03 -.290E-02 -.186E+02 0.106E+03 -.148E+03 0.541E+02 -.996E+02 0.166E+03 -.356E+02 -.657E+01 -.178E+02 0.464E-05 -.700E-03 -.290E-02 0.186E+02 0.106E+03 0.148E+03 -.541E+02 -.996E+02 -.166E+03 0.356E+02 -.657E+01 0.178E+02 -.475E-05 -.700E-03 0.290E-02 0.238E+02 0.116E+03 0.807E+02 -.612E+02 -.106E+03 -.787E+02 0.374E+02 -.109E+02 -.203E+01 0.192E-02 0.387E-02 -.100E-01 -.238E+02 0.116E+03 -.807E+02 0.612E+02 -.106E+03 0.787E+02 -.374E+02 -.109E+02 0.203E+01 -.192E-02 0.387E-02 0.100E-01 -.238E+02 -.116E+03 -.807E+02 0.612E+02 0.106E+03 0.787E+02 -.374E+02 0.109E+02 0.203E+01 -.192E-02 -.387E-02 0.100E-01 0.238E+02 -.116E+03 0.807E+02 -.612E+02 0.106E+03 -.787E+02 0.374E+02 0.109E+02 -.203E+01 0.192E-02 -.387E-02 -.100E-01 -.187E+02 0.346E+02 -.286E+02 0.398E+02 -.126E+02 0.414E+02 -.210E+02 -.220E+02 -.128E+02 -.242E-02 0.394E-03 0.124E-02 0.187E+02 0.346E+02 0.286E+02 -.398E+02 -.126E+02 -.414E+02 0.210E+02 -.220E+02 0.128E+02 0.242E-02 0.394E-03 -.124E-02 0.187E+02 -.346E+02 0.286E+02 -.398E+02 0.126E+02 -.414E+02 0.210E+02 0.220E+02 0.128E+02 0.242E-02 -.394E-03 -.124E-02 -.187E+02 -.346E+02 -.286E+02 0.398E+02 0.126E+02 0.414E+02 -.210E+02 0.220E+02 -.128E+02 -.242E-02 -.394E-03 0.124E-02 0.329E+02 0.865E-05 -.499E+02 -.610E+02 -.383E-11 0.270E+02 0.281E+02 0.000E+00 0.228E+02 0.224E-02 0.346E-07 -.917E-02 -.329E+02 -.865E-05 0.499E+02 0.610E+02 0.400E-11 -.270E+02 -.281E+02 0.000E+00 -.228E+02 -.224E-02 -.346E-07 0.917E-02 -.722E+02 0.308E-05 -.363E+02 0.802E+02 -.134E-11 0.378E+02 -.790E+01 0.000E+00 -.145E+01 -.109E-03 0.154E-07 0.593E-03 0.722E+02 -.308E-05 0.363E+02 -.802E+02 0.130E-11 -.378E+02 0.790E+01 0.000E+00 0.145E+01 0.109E-03 -.154E-07 -.593E-03 0.321E+02 -.125E-05 -.913E+02 -.361E+02 -.219E-11 0.988E+02 0.403E+01 0.000E+00 -.744E+01 -.799E-05 0.112E-07 0.839E-03 -.321E+02 0.125E-05 0.913E+02 0.361E+02 0.215E-11 -.988E+02 -.403E+01 0.000E+00 0.744E+01 0.799E-05 -.112E-07 -.839E-03 -.533E+02 0.280E-05 -.381E+02 0.601E+02 -.617E-12 0.410E+02 -.678E+01 0.000E+00 -.278E+01 -.544E-03 -.179E-07 -.359E-03 0.533E+02 -.280E-05 0.381E+02 -.601E+02 0.655E-12 -.410E+02 0.678E+01 0.000E+00 0.278E+01 0.544E-03 0.179E-07 0.359E-03 0.478E+02 0.926E-06 -.892E+02 -.529E+02 -.145E-11 0.960E+02 0.515E+01 0.000E+00 -.668E+01 0.832E-04 -.201E-08 -.304E-03 -.478E+02 -.926E-06 0.892E+02 0.529E+02 0.149E-11 -.960E+02 -.515E+01 0.000E+00 0.668E+01 -.832E-04 0.201E-08 0.304E-03 -.363E+02 0.275E+02 -.480E+02 0.407E+02 -.295E+02 0.532E+02 -.440E+01 0.195E+01 -.511E+01 -.512E-04 0.914E-05 -.273E-03 0.363E+02 0.275E+02 0.480E+02 -.407E+02 -.295E+02 -.532E+02 0.440E+01 0.195E+01 0.511E+01 0.512E-04 0.911E-05 0.273E-03 0.363E+02 -.275E+02 0.480E+02 -.407E+02 0.295E+02 -.532E+02 0.440E+01 -.195E+01 0.511E+01 0.512E-04 -.914E-05 0.273E-03 -.363E+02 -.275E+02 -.480E+02 0.407E+02 0.295E+02 0.532E+02 -.440E+01 -.195E+01 -.511E+01 -.512E-04 -.911E-05 -.273E-03 0.400E+02 0.655E+02 0.200E+02 -.441E+02 -.717E+02 -.218E+02 0.412E+01 0.611E+01 0.191E+01 -.501E-03 -.132E-03 -.280E-03 -.400E+02 0.655E+02 -.200E+02 0.441E+02 -.717E+02 0.218E+02 -.412E+01 0.611E+01 -.191E+01 0.501E-03 -.132E-03 0.280E-03 -.400E+02 -.655E+02 -.200E+02 0.441E+02 0.717E+02 0.218E+02 -.412E+01 -.611E+01 -.191E+01 0.501E-03 0.132E-03 0.280E-03 0.400E+02 -.655E+02 0.200E+02 -.441E+02 0.717E+02 -.218E+02 0.412E+01 -.611E+01 0.191E+01 -.501E-03 0.132E-03 -.280E-03 -.621E+02 -.180E+02 0.465E+02 0.691E+02 0.177E+02 -.502E+02 -.693E+01 0.410E+00 0.367E+01 0.824E-05 0.773E-04 0.492E-04 0.621E+02 -.180E+02 -.465E+02 -.691E+02 0.177E+02 0.502E+02 0.693E+01 0.410E+00 -.367E+01 -.822E-05 0.773E-04 -.492E-04 0.621E+02 0.180E+02 -.465E+02 -.691E+02 -.177E+02 0.502E+02 0.693E+01 -.410E+00 -.367E+01 -.824E-05 -.773E-04 -.492E-04 -.621E+02 0.180E+02 0.465E+02 0.691E+02 -.177E+02 -.502E+02 -.693E+01 -.410E+00 0.367E+01 0.822E-05 -.773E-04 0.492E-04 -.203E+02 -.458E+02 -.242E+02 0.218E+02 0.494E+02 0.310E+02 -.141E+01 -.360E+01 -.684E+01 -.194E-03 0.325E-04 0.329E-03 0.203E+02 -.458E+02 0.242E+02 -.218E+02 0.494E+02 -.310E+02 0.141E+01 -.360E+01 0.684E+01 0.194E-03 0.325E-04 -.329E-03 0.203E+02 0.458E+02 0.242E+02 -.218E+02 -.494E+02 -.310E+02 0.141E+01 0.360E+01 0.684E+01 0.194E-03 -.325E-04 -.329E-03 -.203E+02 0.458E+02 -.242E+02 0.218E+02 -.494E+02 0.310E+02 -.141E+01 0.360E+01 -.684E+01 -.194E-03 -.325E-04 0.329E-03 -.471E+02 0.222E+02 0.644E+02 0.520E+02 -.215E+02 -.712E+02 -.484E+01 -.729E+00 0.677E+01 -.364E-03 0.156E-03 -.379E-03 0.471E+02 0.222E+02 -.644E+02 -.520E+02 -.215E+02 0.712E+02 0.484E+01 -.729E+00 -.677E+01 0.364E-03 0.156E-03 0.379E-03 0.471E+02 -.222E+02 -.644E+02 -.520E+02 0.215E+02 0.712E+02 0.484E+01 0.729E+00 -.677E+01 0.364E-03 -.156E-03 0.379E-03 -.471E+02 -.222E+02 0.644E+02 0.520E+02 0.215E+02 -.712E+02 -.484E+01 0.729E+00 0.677E+01 -.364E-03 -.156E-03 -.379E-03 -.383E+02 0.568E+02 -.237E+02 0.420E+02 -.616E+02 0.292E+02 -.365E+01 0.475E+01 -.559E+01 0.971E-04 -.331E-04 -.695E-03 0.383E+02 0.568E+02 0.237E+02 -.420E+02 -.616E+02 -.292E+02 0.365E+01 0.475E+01 0.559E+01 -.971E-04 -.332E-04 0.695E-03 0.383E+02 -.568E+02 0.237E+02 -.420E+02 0.616E+02 -.292E+02 0.365E+01 -.475E+01 0.559E+01 -.971E-04 0.331E-04 0.695E-03 -.383E+02 -.568E+02 -.237E+02 0.420E+02 0.616E+02 0.292E+02 -.365E+01 -.475E+01 -.559E+01 0.971E-04 0.332E-04 -.695E-03 -.239E+01 0.801E+02 -.356E+01 0.305E+01 -.877E+02 0.302E+01 -.695E+00 0.765E+01 0.530E+00 -.296E-03 -.467E-04 0.299E-03 0.239E+01 0.801E+02 0.356E+01 -.305E+01 -.877E+02 -.302E+01 0.695E+00 0.765E+01 -.530E+00 0.296E-03 -.468E-04 -.299E-03 0.239E+01 -.801E+02 0.356E+01 -.305E+01 0.877E+02 -.302E+01 0.695E+00 -.765E+01 -.530E+00 0.296E-03 0.467E-04 -.299E-03 -.239E+01 -.801E+02 -.356E+01 0.305E+01 0.877E+02 0.302E+01 -.695E+00 -.765E+01 0.530E+00 -.296E-03 0.468E-04 0.299E-03 0.447E+02 -.105E+02 0.214E+02 -.514E+02 0.122E+02 -.252E+02 0.667E+01 -.176E+01 0.383E+01 -.457E-03 0.290E-04 0.300E-03 -.447E+02 -.105E+02 -.214E+02 0.514E+02 0.122E+02 0.252E+02 -.667E+01 -.176E+01 -.383E+01 0.457E-03 0.290E-04 -.300E-03 -.447E+02 0.105E+02 -.214E+02 0.514E+02 -.122E+02 0.252E+02 -.667E+01 0.176E+01 -.383E+01 0.457E-03 -.290E-04 -.300E-03 0.447E+02 0.105E+02 0.214E+02 -.514E+02 -.122E+02 -.252E+02 0.667E+01 0.176E+01 0.383E+01 -.457E-03 -.290E-04 0.300E-03 -.592E+02 -.130E-05 0.159E+02 0.662E+02 -.633E-12 -.183E+02 -.703E+01 0.000E+00 0.244E+01 -.443E-03 -.186E-07 -.375E-03 0.592E+02 0.130E-05 -.159E+02 -.662E+02 0.655E-12 0.183E+02 0.703E+01 0.000E+00 -.244E+01 0.443E-03 0.186E-07 0.375E-03 0.134E+02 0.284E-07 -.792E+02 -.139E+02 -.906E-12 0.873E+02 0.440E+00 0.000E+00 -.809E+01 -.290E-03 -.146E-07 0.222E-03 -.134E+02 -.284E-07 0.792E+02 0.139E+02 0.959E-12 -.873E+02 -.440E+00 0.000E+00 0.809E+01 0.290E-03 0.146E-07 -.222E-03 ----------------------------------------------------------------------------------------------- -.301E-10 -.253E-10 0.173E-09 0.353E-12 -.708E-12 0.256E-12 -.221E-13 -.888E-14 -.711E-14 -.150E-10 -.533E-11 0.188E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37960 0.00000 3.89210 -0.002408 0.000000 0.002865 5.49817 0.00000 5.44000 0.002408 0.000000 -0.002865 2.97562 0.00000 8.77384 -0.000144 0.000000 -0.000305 15.90215 0.00000 0.55826 0.000144 0.000000 0.000305 22.86797 4.95073 7.82091 -0.000803 -0.001670 0.001957 15.74858 4.95073 1.40969 0.000803 -0.001670 -0.001957 5.87919 3.04726 1.46044 0.000803 0.001670 -0.001957 12.99858 3.04726 7.87167 -0.000803 0.001670 0.001957 9.43888 0.00000 4.66605 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50418 3.99899 4.69143 0.000000 0.000000 0.000000 14.37358 3.99899 4.64068 0.000000 0.000000 0.000000 19.55796 4.00520 2.20911 -0.004857 -0.007718 0.001016 19.05860 4.00520 7.02149 0.004857 -0.007718 -0.001016 9.18920 3.99279 7.07224 0.004857 0.007718 -0.001016 9.68856 3.99279 2.25986 -0.004857 0.007718 0.001016 21.19621 5.28129 4.76580 -0.007458 0.011571 0.005164 17.42034 5.28129 4.46481 0.007458 0.011571 -0.005164 7.55095 2.71670 4.51556 0.007458 -0.011571 -0.005164 11.32682 2.71670 4.81655 -0.007458 -0.011571 0.005164 16.94556 2.72840 9.22881 0.018914 0.004236 0.003059 21.67100 2.72840 0.00179 -0.018914 0.004236 -0.003059 11.80160 5.26959 0.05254 -0.018914 -0.004236 -0.003059 7.07616 5.26959 9.27956 0.018914 -0.004236 0.003059 3.85826 0.00000 2.55517 0.000797 0.000000 0.008343 15.01951 0.00000 6.77693 -0.000797 0.000000 -0.008343 2.23404 0.00000 5.72747 -0.002020 0.000000 0.010078 16.64372 0.00000 3.60464 0.002020 0.000000 -0.010078 23.23794 6.21345 1.15972 0.002327 0.003145 0.001610 15.37862 6.21345 8.07088 -0.002327 0.003145 -0.001610 5.50922 1.78454 8.12163 -0.002327 -0.003145 -0.001610 13.36854 1.78454 1.21047 0.002327 -0.003145 0.001610 20.33841 3.85129 8.58255 -0.003276 0.010812 -0.009506 18.27815 3.85129 0.64805 0.003276 0.010812 0.009506 8.40875 4.14670 0.69880 0.003276 -0.010812 0.009506 10.46901 4.14670 8.63330 -0.003276 -0.010812 -0.009506 20.78122 4.15487 3.89752 0.017957 0.012789 -0.004285 17.83534 4.15487 5.33309 -0.017957 0.012789 0.004285 7.96594 3.84312 5.38384 -0.017957 -0.012789 0.004285 10.91182 3.84312 3.94827 0.017957 -0.012789 -0.004285 20.61536 5.12112 6.11159 0.027043 0.010216 -0.006700 18.00119 5.12112 3.11901 -0.027043 0.010216 0.006700 8.13180 2.87687 3.16976 -0.027043 -0.010216 0.006700 10.74597 2.87687 6.16234 0.027043 -0.010216 -0.006700 20.75286 6.58069 4.15125 0.025160 -0.030463 0.006376 17.86370 6.58069 5.07936 -0.025160 -0.030463 -0.006376 7.99430 1.41730 5.13011 -0.025160 0.030463 -0.006376 10.88346 1.41730 4.20200 0.025160 0.030463 0.006376 20.29360 1.43730 8.85990 -0.003814 -0.021316 -0.012004 18.32296 1.43730 0.37070 0.003814 -0.021316 0.012004 8.45356 6.56069 0.42145 0.003814 0.021316 0.012004 10.42420 6.56069 8.91065 -0.003814 0.021316 -0.012004 21.14099 2.92419 1.38498 -0.010938 0.005828 0.021716 17.47556 2.92419 7.84562 0.010938 0.005828 -0.021716 7.60617 5.07380 7.89637 0.010938 -0.005828 -0.021716 11.27160 5.07380 1.43573 -0.010938 -0.005828 0.021716 22.68380 5.35252 4.86603 -0.068063 0.001358 -0.000419 15.93276 5.35252 4.36457 0.068063 0.001358 0.000419 6.06336 2.64546 4.41532 0.068063 -0.001358 0.000419 12.81440 2.64546 4.91679 -0.068063 -0.001358 -0.000419 3.40207 2.68273 0.11799 0.027921 0.001501 -0.002614 15.47569 2.68273 9.21411 -0.027921 0.001501 0.002614 25.34509 5.31525 9.16336 -0.027921 -0.001501 0.002614 13.27147 5.31525 0.06724 0.027921 -0.001501 -0.002614 0.69985 0.00000 1.96104 -0.067812 0.000000 -0.006615 18.17791 0.00000 7.37107 0.067812 0.000000 0.006615 9.97343 0.00000 6.62151 -0.006336 0.000000 -0.003762 8.90434 0.00000 2.71059 0.006336 0.000000 0.003762 3.60716 2.74725 6.08101 -0.005257 -0.008336 -0.001336 15.27061 2.74725 3.25109 0.005257 -0.008336 0.001336 25.14000 5.25074 3.20034 0.005257 0.008336 0.001336 13.47655 5.25074 6.03026 -0.005257 0.008336 -0.001336 20.26180 5.81990 1.52165 -0.008787 -0.005134 -0.013366 18.35475 5.81990 7.70895 0.008787 -0.005134 0.013366 8.48536 2.17809 7.75970 0.008787 0.005134 0.013366 10.39241 2.17809 1.57240 -0.008787 0.005134 -0.013366 19.74839 2.25950 6.12683 -0.015081 0.016022 -0.008688 18.86817 2.25950 3.10377 0.015081 0.016022 0.008688 8.99877 5.73849 3.15452 0.015081 -0.016022 0.008688 9.87899 5.73849 6.17758 -0.015081 -0.016022 -0.008688 3.59148 2.98355 3.17281 0.008522 0.016498 0.009529 15.28629 2.98355 6.15930 -0.008522 0.016498 -0.009529 25.15568 5.01444 6.10855 -0.008522 -0.016498 -0.009529 13.46087 5.01444 3.12206 0.008522 -0.016498 0.009529 12.24607 0.00000 7.88578 -0.002655 0.000000 0.017233 6.63170 0.00000 1.44632 0.002655 0.000000 -0.017233 1.66292 0.00000 2.15570 0.042982 0.000000 0.017750 17.21484 0.00000 7.17641 -0.042982 0.000000 -0.017750 0.24804 0.00000 2.82143 0.005074 0.000000 -0.008174 18.62972 0.00000 6.51067 -0.005074 0.000000 0.008174 10.89245 0.00000 7.01434 0.013593 0.000000 0.009514 7.98532 0.00000 2.31776 -0.013593 0.000000 -0.009514 9.38401 0.00000 7.39404 0.001351 0.000000 0.005467 9.49375 0.00000 1.93806 -0.001351 0.000000 -0.005467 4.23344 2.44521 6.80884 -0.000137 -0.001641 -0.003072 14.64432 2.44521 2.52327 0.000137 -0.001641 0.003072 24.51372 5.55278 2.47252 0.000137 0.001641 0.003072 14.10284 5.55278 6.75809 -0.000137 0.001641 -0.003072 3.08337 1.93851 5.84181 0.009452 0.013259 0.008037 15.79440 1.93851 3.49030 -0.009452 0.013259 -0.008037 25.66379 6.05948 3.43955 -0.009452 -0.013259 -0.008037 12.95276 6.05948 5.79106 0.009452 -0.013259 0.008037 21.14529 5.77145 1.08089 0.002440 0.001883 0.005092 17.47127 5.77145 8.14972 -0.002440 0.001883 -0.005092 7.60187 2.22654 8.20047 -0.002440 -0.001883 -0.005092 11.27589 2.22654 1.13164 0.002440 -0.001883 0.005092 20.46048 6.26849 2.37971 0.008255 0.006068 0.011174 18.15608 6.26849 6.85090 -0.008255 0.006068 -0.011174 8.28668 1.72950 6.90165 -0.008255 -0.006068 -0.011174 10.59108 1.72950 2.43046 0.008255 -0.006068 0.011174 20.33428 2.33676 5.34963 0.000213 0.012596 -0.010150 18.28227 2.33676 3.88097 -0.000213 0.012596 0.010150 8.41288 5.66123 3.93172 -0.000213 -0.012596 0.010150 10.46489 5.66123 5.40038 0.000213 -0.012596 -0.010150 20.20734 1.69199 6.78227 0.021466 -0.013785 -0.000530 18.40921 1.69199 2.44833 -0.021466 -0.013785 0.000530 8.53982 6.30599 2.49908 -0.021466 0.013785 0.000530 10.33795 6.30599 6.83302 0.021466 0.013785 -0.000530 3.67301 1.99993 3.09858 -0.002585 -0.004935 -0.003164 15.20475 1.99993 6.23352 0.002585 -0.004935 0.003164 25.07415 5.99806 6.18277 0.002585 0.004935 0.003164 13.54241 5.99806 3.04783 -0.002585 0.004935 -0.003164 22.49264 3.19124 2.58853 -0.001934 -0.005303 -0.001867 16.12391 3.19124 6.64207 0.001934 -0.005303 0.001867 6.25452 4.80675 6.69282 0.001934 0.005303 0.001867 12.62325 4.80675 2.63928 -0.001934 0.005303 -0.001867 13.19420 0.00000 7.58924 0.006175 0.000000 -0.005002 5.68357 0.00000 1.74287 -0.006175 0.000000 0.005002 12.22003 0.00000 8.86764 0.005957 0.000000 -0.021968 6.65773 0.00000 0.46446 -0.005957 0.000000 0.021968 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2238243308 eV energy without entropy= -689.2238243308 energy(sigma->0) = -689.22382433 d Force = 0.4727399E-03[ 0.455E-05, 0.941E-03] d Energy = 0.5181097E-03-0.454E-04 d Force =-0.1247708E+01[-0.125E+01,-0.124E+01] d Ewald =-0.2234281E+01 0.987E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1092693E-02 (-0.4874210E-02) number of electron 559.9999953 magnetization augmentation part 35.1142928 magnetization free energy = -0.676523855914E+03 energy without entropy= -0.676523855914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.8809159E-04 (-0.1080909E-03) number of electron 559.9999953 magnetization augmentation part 35.1130727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9030 0.9030 free energy = -0.676523944006E+03 energy without entropy= -0.676523944006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.4625719E-05 (-0.2429973E-05) number of electron 559.9999953 magnetization augmentation part 35.1130727 magnetization free energy = -0.676523939380E+03 energy without entropy= -0.676523939380E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2790 2 -35.2790 3 -34.8994 4 -34.8994 5 -34.8104 6 -34.8104 7 -34.8104 8 -34.8104 9 -38.9047 10 -38.9313 11 -38.8436 12 -38.8436 13 -38.8332 14 -38.8332 15 -38.8332 16 -38.8332 17 -95.0300 18 -95.0300 19 -95.0300 20 -95.0300 21 -94.6795 22 -94.6795 23 -94.6795 24 -94.6795 25 -93.7605 26 -93.7605 27 -93.2284 28 -93.2284 29 -93.0979 30 -93.0979 31 -93.0979 32 -93.0979 33 -74.2641 34 -74.2641 35 -74.2641 36 -74.2641 37 -74.5540 38 -74.5540 39 -74.5540 40 -74.5540 41 -74.5001 42 -74.5001 43 -74.5001 44 -74.5001 45 -74.7082 46 -74.7082 47 -74.7082 48 -74.7082 49 -74.3869 50 -74.3869 51 -74.3869 52 -74.3869 53 -74.3549 54 -74.3549 55 -74.3549 56 -74.3549 57 -74.6123 58 -74.6123 59 -74.6123 60 -74.6123 61 -74.0191 62 -74.0191 63 -74.0191 64 -74.0191 65 -75.0190 66 -75.0190 67 -74.7004 68 -74.7004 69 -74.9420 70 -74.9420 71 -74.9420 72 -74.9420 73 -74.6938 74 -74.6938 75 -74.6938 76 -74.6938 77 -75.2725 78 -75.2725 79 -75.2725 80 -75.2725 81 -74.9350 82 -74.9350 83 -74.9350 84 -74.9350 85 -74.9351 86 -74.9351 87 -38.5300 88 -38.5300 89 -38.9418 90 -38.9418 91 -37.8438 92 -37.8438 93 -38.7787 94 -38.7787 95 -38.0764 96 -38.0764 97 -38.0764 98 -38.0764 99 -38.4037 100 -38.4037 101 -38.4037 102 -38.4037 103 -38.0898 104 -38.0899 105 -38.0898 106 -38.0899 107 -38.3154 108 -38.3154 109 -38.3154 110 -38.3154 111 -38.9483 112 -38.9482 113 -38.9483 114 -38.9482 115 -38.7989 116 -38.7989 117 -38.7989 118 -38.7989 119 -38.4295 120 -38.4295 121 -38.4295 122 -38.4295 123 -38.2312 124 -38.2312 125 -38.2312 126 -38.2312 127 -38.4258 128 -38.4258 129 -38.5744 130 -38.5744 E-fermi : -0.0506 XC(G=0): -8.6654 alpha+bet : -7.9141 Fermi energy: -0.0505576772 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0029 2.00000 2 -28.0029 2.00000 3 -27.6427 2.00000 4 -27.6426 2.00000 5 -27.5484 2.00000 6 -27.5483 2.00000 7 -27.5420 2.00000 8 -27.5420 2.00000 9 -23.4739 2.00000 10 -23.4643 2.00000 11 -23.4044 2.00000 12 -23.4011 2.00000 13 -23.1161 2.00000 14 -23.1106 2.00000 15 -23.0572 2.00000 16 -23.0524 2.00000 17 -20.0287 2.00000 18 -19.9999 2.00000 19 -19.9549 2.00000 20 -19.9208 2.00000 21 -19.7904 2.00000 22 -19.7688 2.00000 23 -19.7334 2.00000 24 -19.7305 2.00000 25 -19.6927 2.00000 26 -19.6664 2.00000 27 -19.6287 2.00000 28 -19.6259 2.00000 29 -19.5597 2.00000 30 -19.5520 2.00000 31 -19.5435 2.00000 32 -19.5362 2.00000 33 -19.5327 2.00000 34 -19.4993 2.00000 35 -19.4955 2.00000 36 -19.4853 2.00000 37 -19.3141 2.00000 38 -19.2832 2.00000 39 -19.2366 2.00000 40 -19.2350 2.00000 41 -19.2257 2.00000 42 -19.2187 2.00000 43 -19.1893 2.00000 44 -19.1855 2.00000 45 -19.1797 2.00000 46 -19.1760 2.00000 47 -19.1216 2.00000 48 -19.1134 2.00000 49 -19.0919 2.00000 50 -19.0563 2.00000 51 -18.9571 2.00000 52 -18.9199 2.00000 53 -18.9168 2.00000 54 -18.9095 2.00000 55 -18.8717 2.00000 56 -18.8561 2.00000 57 -18.8547 2.00000 58 -18.8518 2.00000 59 -18.8171 2.00000 60 -18.7981 2.00000 61 -18.7619 2.00000 62 -18.7387 2.00000 63 -13.4375 2.00000 64 -13.4361 2.00000 65 -12.8789 2.00000 66 -12.8730 2.00000 67 -12.8206 2.00000 68 -12.8173 2.00000 69 -12.7364 2.00000 70 -12.7340 2.00000 71 -11.5152 2.00000 72 -11.5151 2.00000 73 -11.5082 2.00000 74 -11.5059 2.00000 75 -11.4763 2.00000 76 -11.4763 2.00000 77 -11.1824 2.00000 78 -11.1773 2.00000 79 -11.1569 2.00000 80 -11.1516 2.00000 81 -11.1506 2.00000 82 -11.1464 2.00000 83 -11.1268 2.00000 84 -11.1232 2.00000 85 -11.0978 2.00000 86 -11.0941 2.00000 87 -11.0689 2.00000 88 -11.0648 2.00000 89 -11.0454 2.00000 90 -11.0410 2.00000 91 -11.0391 2.00000 92 -11.0390 2.00000 93 -11.0294 2.00000 94 -11.0274 2.00000 95 -9.4985 2.00000 96 -9.3205 2.00000 97 -9.2893 2.00000 98 -9.1136 2.00000 99 -9.0531 2.00000 100 -8.8124 2.00000 101 -8.8064 2.00000 102 -8.6601 2.00000 103 -8.0995 2.00000 104 -7.9489 2.00000 105 -7.8597 2.00000 106 -7.7205 2.00000 107 -7.6974 2.00000 108 -7.6881 2.00000 109 -7.6561 2.00000 110 -7.6216 2.00000 111 -7.5940 2.00000 112 -7.5258 2.00000 113 -7.4830 2.00000 114 -7.4617 2.00000 115 -7.4466 2.00000 116 -7.4353 2.00000 117 -7.4075 2.00000 118 -7.3428 2.00000 119 -7.3340 2.00000 120 -7.3038 2.00000 121 -7.2594 2.00000 122 -7.1872 2.00000 123 -7.1750 2.00000 124 -7.0706 2.00000 125 -7.0305 2.00000 126 -6.9750 2.00000 127 -6.9691 2.00000 128 -6.8557 2.00000 129 -6.7950 2.00000 130 -6.7426 2.00000 131 -6.6558 2.00000 132 -6.6518 2.00000 133 -6.6404 2.00000 134 -6.5997 2.00000 135 -6.5688 2.00000 136 -6.5300 2.00000 137 -6.3776 2.00000 138 -6.3773 2.00000 139 -6.3323 2.00000 140 -6.2427 2.00000 141 -6.2180 2.00000 142 -6.1942 2.00000 143 -6.0978 2.00000 144 -6.0877 2.00000 145 -5.9348 2.00000 146 -5.9340 2.00000 147 -5.7469 2.00000 148 -5.7043 2.00000 149 -5.3572 2.00000 150 -5.3182 2.00000 151 -5.1857 2.00000 152 -5.1653 2.00000 153 -4.9450 2.00000 154 -4.8637 2.00000 155 -4.8621 2.00000 156 -4.8462 2.00000 157 -4.7716 2.00000 158 -4.6925 2.00000 159 -4.6466 2.00000 160 -4.5941 2.00000 161 -4.5877 2.00000 162 -4.5428 2.00000 163 -4.4483 2.00000 164 -4.4361 2.00000 165 -4.3380 2.00000 166 -4.3036 2.00000 167 -4.1437 2.00000 168 -4.1294 2.00000 169 -3.8336 2.00000 170 -3.7546 2.00000 171 -3.7408 2.00000 172 -3.7144 2.00000 173 -3.6558 2.00000 174 -3.6152 2.00000 175 -3.5433 2.00000 176 -3.4989 2.00000 177 -3.4868 2.00000 178 -3.4511 2.00000 179 -3.4261 2.00000 180 -3.3632 2.00000 181 -3.2757 2.00000 182 -3.2700 2.00000 183 -3.2417 2.00000 184 -3.2310 2.00000 185 -3.2183 2.00000 186 -3.1926 2.00000 187 -3.1877 2.00000 188 -3.1483 2.00000 189 -3.1310 2.00000 190 -3.1014 2.00000 191 -3.0755 2.00000 192 -2.9996 2.00000 193 -2.9856 2.00000 194 -2.9807 2.00000 195 -2.9111 2.00000 196 -2.8660 2.00000 197 -2.8348 2.00000 198 -2.8277 2.00000 199 -2.8223 2.00000 200 -2.7587 2.00000 201 -2.7452 2.00000 202 -2.6953 2.00000 203 -2.5813 2.00000 204 -2.5669 2.00000 205 -2.5565 2.00000 206 -2.5253 2.00000 207 -2.5208 2.00000 208 -2.5007 2.00000 209 -2.4023 2.00000 210 -2.3806 2.00000 211 -2.3282 2.00000 212 -2.3025 2.00000 213 -2.2714 2.00000 214 -2.2464 2.00000 215 -2.2320 2.00000 216 -2.2290 2.00000 217 -2.1557 2.00000 218 -2.1305 2.00000 219 -2.0837 2.00000 220 -2.0168 2.00000 221 -1.9649 2.00000 222 -1.9571 2.00000 223 -1.9116 2.00000 224 -1.7754 2.00000 225 -1.7745 2.00000 226 -1.7530 2.00000 227 -1.7425 2.00000 228 -1.7050 2.00000 229 -1.5949 2.00000 230 -1.5828 2.00000 231 -1.5557 2.00000 232 -1.5450 2.00000 233 -1.5091 2.00000 234 -1.4976 2.00000 235 -1.4117 2.00000 236 -1.3895 2.00000 237 -1.3441 2.00000 238 -1.2865 2.00000 239 -1.2737 2.00000 240 -1.2387 2.00000 241 -1.2203 2.00000 242 -1.2034 2.00000 243 -1.2001 2.00000 244 -1.1987 2.00000 245 -1.1512 2.00000 246 -1.1045 2.00000 247 -1.1002 2.00000 248 -1.0744 2.00000 249 -1.0667 2.00000 250 -1.0565 2.00000 251 -1.0477 2.00000 252 -0.9825 2.00000 253 -0.9807 2.00000 254 -0.9600 2.00000 255 -0.9495 2.00000 256 -0.9259 2.00000 257 -0.9182 2.00000 258 -0.8904 2.00000 259 -0.8809 2.00000 260 -0.8704 2.00000 261 -0.8581 2.00000 262 -0.8574 2.00000 263 -0.8473 2.00000 264 -0.8275 2.00000 265 -0.8167 2.00000 266 -0.8129 2.00000 267 -0.7491 2.00000 268 -0.7305 2.00000 269 -0.7130 2.00000 270 -0.7070 2.00000 271 -0.6652 2.00000 272 -0.6514 2.00000 273 -0.6512 2.00000 274 -0.6469 2.00000 275 -0.5729 2.00000 276 -0.5562 2.00000 277 -0.5376 2.00000 278 -0.5335 2.00000 279 -0.3693 2.00000 280 -0.3525 2.00000 281 4.6504 0.00000 282 5.7793 0.00000 283 5.9987 0.00000 284 6.2841 0.00000 285 6.3961 0.00000 286 6.5896 0.00000 287 6.6247 0.00000 288 6.7186 0.00000 289 6.8796 0.00000 290 6.9263 0.00000 291 7.0799 0.00000 292 7.1391 0.00000 293 7.1433 0.00000 294 7.2138 0.00000 295 7.3138 0.00000 296 7.3168 0.00000 297 7.3762 0.00000 298 7.4059 0.00000 299 7.6191 0.00000 300 7.6656 0.00000 301 7.6675 0.00000 302 7.6961 0.00000 303 7.7663 0.00000 304 7.7815 0.00000 305 7.7820 0.00000 306 7.8120 0.00000 307 7.8243 0.00000 308 7.9015 0.00000 309 7.9321 0.00000 310 7.9877 0.00000 311 8.0081 0.00000 312 8.0182 0.00000 313 8.0240 0.00000 314 8.0764 0.00000 315 8.1328 0.00000 316 8.1415 0.00000 317 8.1481 0.00000 318 8.1691 0.00000 319 8.2176 0.00000 320 8.2612 0.00000 321 8.2759 0.00000 322 8.2796 0.00000 323 8.3304 0.00000 324 8.4198 0.00000 325 8.4238 0.00000 326 8.4255 0.00000 327 8.4632 0.00000 328 8.4871 0.00000 329 8.5214 0.00000 330 8.6017 0.00000 331 8.6583 0.00000 332 8.6800 0.00000 333 8.6809 0.00000 334 8.6861 0.00000 335 8.7404 0.00000 336 8.7651 0.00000 337 8.7968 0.00000 338 8.7989 0.00000 339 8.9189 0.00000 340 8.9318 0.00000 341 8.9420 0.00000 342 8.9629 0.00000 343 8.9821 0.00000 344 9.0038 0.00000 345 9.0390 0.00000 346 9.0572 0.00000 347 9.1193 0.00000 348 9.1609 0.00000 349 9.1741 0.00000 350 9.1963 0.00000 351 9.2313 0.00000 352 9.2628 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0029 2.00000 2 -28.0029 2.00000 3 -27.6427 2.00000 4 -27.6427 2.00000 5 -27.5484 2.00000 6 -27.5484 2.00000 7 -27.5420 2.00000 8 -27.5420 2.00000 9 -23.4731 2.00000 10 -23.4651 2.00000 11 -23.4052 2.00000 12 -23.4003 2.00000 13 -23.1166 2.00000 14 -23.1101 2.00000 15 -23.0566 2.00000 16 -23.0530 2.00000 17 -20.0285 2.00000 18 -20.0003 2.00000 19 -19.9545 2.00000 20 -19.9215 2.00000 21 -19.7885 2.00000 22 -19.7682 2.00000 23 -19.7340 2.00000 24 -19.7323 2.00000 25 -19.6928 2.00000 26 -19.6648 2.00000 27 -19.6289 2.00000 28 -19.6284 2.00000 29 -19.5580 2.00000 30 -19.5538 2.00000 31 -19.5476 2.00000 32 -19.5346 2.00000 33 -19.5289 2.00000 34 -19.5014 2.00000 35 -19.4899 2.00000 36 -19.4887 2.00000 37 -19.3112 2.00000 38 -19.2857 2.00000 39 -19.2403 2.00000 40 -19.2309 2.00000 41 -19.2271 2.00000 42 -19.2212 2.00000 43 -19.1898 2.00000 44 -19.1857 2.00000 45 -19.1788 2.00000 46 -19.1743 2.00000 47 -19.1195 2.00000 48 -19.1159 2.00000 49 -19.0850 2.00000 50 -19.0619 2.00000 51 -18.9567 2.00000 52 -18.9198 2.00000 53 -18.9176 2.00000 54 -18.9097 2.00000 55 -18.8723 2.00000 56 -18.8553 2.00000 57 -18.8539 2.00000 58 -18.8520 2.00000 59 -18.8172 2.00000 60 -18.7981 2.00000 61 -18.7620 2.00000 62 -18.7388 2.00000 63 -13.4368 2.00000 64 -13.4367 2.00000 65 -12.8764 2.00000 66 -12.8757 2.00000 67 -12.8193 2.00000 68 -12.8187 2.00000 69 -12.7352 2.00000 70 -12.7347 2.00000 71 -11.5155 2.00000 72 -11.5151 2.00000 73 -11.5075 2.00000 74 -11.5066 2.00000 75 -11.4764 2.00000 76 -11.4762 2.00000 77 -11.1803 2.00000 78 -11.1801 2.00000 79 -11.1569 2.00000 80 -11.1567 2.00000 81 -11.1451 2.00000 82 -11.1450 2.00000 83 -11.1263 2.00000 84 -11.1260 2.00000 85 -11.0956 2.00000 86 -11.0955 2.00000 87 -11.0668 2.00000 88 -11.0667 2.00000 89 -11.0437 2.00000 90 -11.0433 2.00000 91 -11.0392 2.00000 92 -11.0390 2.00000 93 -11.0283 2.00000 94 -11.0283 2.00000 95 -9.4901 2.00000 96 -9.3398 2.00000 97 -9.2772 2.00000 98 -9.1412 2.00000 99 -9.0018 2.00000 100 -8.8630 2.00000 101 -8.7809 2.00000 102 -8.6618 2.00000 103 -8.0858 2.00000 104 -7.9737 2.00000 105 -7.8617 2.00000 106 -7.7076 2.00000 107 -7.6981 2.00000 108 -7.6855 2.00000 109 -7.6470 2.00000 110 -7.6391 2.00000 111 -7.5643 2.00000 112 -7.5526 2.00000 113 -7.4883 2.00000 114 -7.4448 2.00000 115 -7.4323 2.00000 116 -7.4315 2.00000 117 -7.3832 2.00000 118 -7.3755 2.00000 119 -7.3234 2.00000 120 -7.3138 2.00000 121 -7.2484 2.00000 122 -7.1908 2.00000 123 -7.1597 2.00000 124 -7.0920 2.00000 125 -7.0196 2.00000 126 -6.9929 2.00000 127 -6.9766 2.00000 128 -6.9372 2.00000 129 -6.7472 2.00000 130 -6.7173 2.00000 131 -6.6807 2.00000 132 -6.6498 2.00000 133 -6.6151 2.00000 134 -6.5737 2.00000 135 -6.5656 2.00000 136 -6.5285 2.00000 137 -6.4251 2.00000 138 -6.3483 2.00000 139 -6.3421 2.00000 140 -6.2359 2.00000 141 -6.2286 2.00000 142 -6.1952 2.00000 143 -6.0926 2.00000 144 -6.0901 2.00000 145 -5.9428 2.00000 146 -5.9244 2.00000 147 -5.7376 2.00000 148 -5.7136 2.00000 149 -5.3462 2.00000 150 -5.3248 2.00000 151 -5.2089 2.00000 152 -5.1614 2.00000 153 -4.9146 2.00000 154 -4.8989 2.00000 155 -4.8442 2.00000 156 -4.8004 2.00000 157 -4.7644 2.00000 158 -4.7338 2.00000 159 -4.6165 2.00000 160 -4.5985 2.00000 161 -4.5852 2.00000 162 -4.5677 2.00000 163 -4.4443 2.00000 164 -4.4347 2.00000 165 -4.3320 2.00000 166 -4.3287 2.00000 167 -4.1523 2.00000 168 -4.1244 2.00000 169 -3.8442 2.00000 170 -3.7689 2.00000 171 -3.7209 2.00000 172 -3.7100 2.00000 173 -3.6471 2.00000 174 -3.6217 2.00000 175 -3.5618 2.00000 176 -3.5254 2.00000 177 -3.4660 2.00000 178 -3.4586 2.00000 179 -3.4174 2.00000 180 -3.3832 2.00000 181 -3.2741 2.00000 182 -3.2481 2.00000 183 -3.2355 2.00000 184 -3.2242 2.00000 185 -3.1972 2.00000 186 -3.1829 2.00000 187 -3.1725 2.00000 188 -3.1719 2.00000 189 -3.1367 2.00000 190 -3.1000 2.00000 191 -3.0773 2.00000 192 -2.9965 2.00000 193 -2.9890 2.00000 194 -2.9609 2.00000 195 -2.9293 2.00000 196 -2.8889 2.00000 197 -2.8747 2.00000 198 -2.8251 2.00000 199 -2.7959 2.00000 200 -2.7382 2.00000 201 -2.7187 2.00000 202 -2.7061 2.00000 203 -2.5722 2.00000 204 -2.5607 2.00000 205 -2.5466 2.00000 206 -2.5325 2.00000 207 -2.5227 2.00000 208 -2.5068 2.00000 209 -2.4136 2.00000 210 -2.3760 2.00000 211 -2.3148 2.00000 212 -2.3125 2.00000 213 -2.2679 2.00000 214 -2.2553 2.00000 215 -2.2173 2.00000 216 -2.2124 2.00000 217 -2.1621 2.00000 218 -2.1366 2.00000 219 -2.1220 2.00000 220 -2.0023 2.00000 221 -1.9743 2.00000 222 -1.9513 2.00000 223 -1.9005 2.00000 224 -1.7853 2.00000 225 -1.7817 2.00000 226 -1.7504 2.00000 227 -1.7316 2.00000 228 -1.7212 2.00000 229 -1.5907 2.00000 230 -1.5881 2.00000 231 -1.5417 2.00000 232 -1.5368 2.00000 233 -1.5200 2.00000 234 -1.4667 2.00000 235 -1.4133 2.00000 236 -1.4032 2.00000 237 -1.3435 2.00000 238 -1.2913 2.00000 239 -1.2827 2.00000 240 -1.2304 2.00000 241 -1.2281 2.00000 242 -1.2062 2.00000 243 -1.1935 2.00000 244 -1.1797 2.00000 245 -1.1468 2.00000 246 -1.1237 2.00000 247 -1.1022 2.00000 248 -1.0968 2.00000 249 -1.0634 2.00000 250 -1.0363 2.00000 251 -1.0270 2.00000 252 -1.0177 2.00000 253 -0.9894 2.00000 254 -0.9670 2.00000 255 -0.9409 2.00000 256 -0.9279 2.00000 257 -0.9263 2.00000 258 -0.8999 2.00000 259 -0.8989 2.00000 260 -0.8704 2.00000 261 -0.8679 2.00000 262 -0.8265 2.00000 263 -0.8244 2.00000 264 -0.8063 2.00000 265 -0.7967 2.00000 266 -0.7839 2.00000 267 -0.7732 2.00000 268 -0.7358 2.00000 269 -0.7241 2.00000 270 -0.7213 2.00000 271 -0.6822 2.00000 272 -0.6563 2.00000 273 -0.6543 2.00000 274 -0.6423 2.00000 275 -0.5768 2.00000 276 -0.5650 2.00000 277 -0.5604 2.00000 278 -0.4777 2.00000 279 -0.3781 2.00000 280 -0.3654 2.00000 281 4.9991 0.00000 282 5.1756 0.00000 283 6.1016 0.00000 284 6.1803 0.00000 285 6.4159 0.00000 286 6.5985 0.00000 287 6.6387 0.00000 288 6.7860 0.00000 289 6.9320 0.00000 290 7.0458 0.00000 291 7.1064 0.00000 292 7.1941 0.00000 293 7.2728 0.00000 294 7.2876 0.00000 295 7.3178 0.00000 296 7.3646 0.00000 297 7.3858 0.00000 298 7.4912 0.00000 299 7.5593 0.00000 300 7.5647 0.00000 301 7.6251 0.00000 302 7.6384 0.00000 303 7.7120 0.00000 304 7.7662 0.00000 305 7.7699 0.00000 306 7.8040 0.00000 307 7.8825 0.00000 308 7.9063 0.00000 309 7.9102 0.00000 310 7.9468 0.00000 311 7.9707 0.00000 312 7.9993 0.00000 313 8.0249 0.00000 314 8.0413 0.00000 315 8.0915 0.00000 316 8.0919 0.00000 317 8.1393 0.00000 318 8.1835 0.00000 319 8.2178 0.00000 320 8.2492 0.00000 321 8.2985 0.00000 322 8.3075 0.00000 323 8.3487 0.00000 324 8.3961 0.00000 325 8.4419 0.00000 326 8.4448 0.00000 327 8.4744 0.00000 328 8.4816 0.00000 329 8.5228 0.00000 330 8.5345 0.00000 331 8.5799 0.00000 332 8.6352 0.00000 333 8.6498 0.00000 334 8.7178 0.00000 335 8.7300 0.00000 336 8.8023 0.00000 337 8.8033 0.00000 338 8.8441 0.00000 339 8.8683 0.00000 340 8.9432 0.00000 341 8.9490 0.00000 342 8.9749 0.00000 343 8.9752 0.00000 344 9.0125 0.00000 345 9.0284 0.00000 346 9.0347 0.00000 347 9.1360 0.00000 348 9.1744 0.00000 349 9.1958 0.00000 350 9.2079 0.00000 351 9.2266 0.00000 352 9.2651 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0029 2.00000 2 -28.0029 2.00000 3 -27.6427 2.00000 4 -27.6426 2.00000 5 -27.5484 2.00000 6 -27.5484 2.00000 7 -27.5421 2.00000 8 -27.5419 2.00000 9 -23.4723 2.00000 10 -23.4659 2.00000 11 -23.4061 2.00000 12 -23.3995 2.00000 13 -23.1172 2.00000 14 -23.1096 2.00000 15 -23.0561 2.00000 16 -23.0536 2.00000 17 -20.0292 2.00000 18 -19.9996 2.00000 19 -19.9547 2.00000 20 -19.9212 2.00000 21 -19.7867 2.00000 22 -19.7683 2.00000 23 -19.7356 2.00000 24 -19.7328 2.00000 25 -19.6932 2.00000 26 -19.6634 2.00000 27 -19.6307 2.00000 28 -19.6291 2.00000 29 -19.5551 2.00000 30 -19.5548 2.00000 31 -19.5529 2.00000 32 -19.5334 2.00000 33 -19.5247 2.00000 34 -19.5038 2.00000 35 -19.4902 2.00000 36 -19.4874 2.00000 37 -19.3073 2.00000 38 -19.2880 2.00000 39 -19.2456 2.00000 40 -19.2309 2.00000 41 -19.2248 2.00000 42 -19.2228 2.00000 43 -19.1922 2.00000 44 -19.1803 2.00000 45 -19.1798 2.00000 46 -19.1749 2.00000 47 -19.1245 2.00000 48 -19.1074 2.00000 49 -19.0806 2.00000 50 -19.0685 2.00000 51 -18.9571 2.00000 52 -18.9190 2.00000 53 -18.9179 2.00000 54 -18.9106 2.00000 55 -18.8728 2.00000 56 -18.8542 2.00000 57 -18.8533 2.00000 58 -18.8526 2.00000 59 -18.8173 2.00000 60 -18.7980 2.00000 61 -18.7622 2.00000 62 -18.7389 2.00000 63 -13.4375 2.00000 64 -13.4360 2.00000 65 -12.8786 2.00000 66 -12.8736 2.00000 67 -12.8199 2.00000 68 -12.8177 2.00000 69 -12.7367 2.00000 70 -12.7333 2.00000 71 -11.5159 2.00000 72 -11.5149 2.00000 73 -11.5073 2.00000 74 -11.5068 2.00000 75 -11.4764 2.00000 76 -11.4762 2.00000 77 -11.1822 2.00000 78 -11.1776 2.00000 79 -11.1565 2.00000 80 -11.1525 2.00000 81 -11.1513 2.00000 82 -11.1458 2.00000 83 -11.1276 2.00000 84 -11.1226 2.00000 85 -11.0974 2.00000 86 -11.0951 2.00000 87 -11.0691 2.00000 88 -11.0645 2.00000 89 -11.0459 2.00000 90 -11.0404 2.00000 91 -11.0399 2.00000 92 -11.0385 2.00000 93 -11.0294 2.00000 94 -11.0275 2.00000 95 -9.4977 2.00000 96 -9.3152 2.00000 97 -9.2809 2.00000 98 -9.1288 2.00000 99 -9.0253 2.00000 100 -8.8510 2.00000 101 -8.8417 2.00000 102 -8.6083 2.00000 103 -8.0911 2.00000 104 -7.9622 2.00000 105 -7.8671 2.00000 106 -7.7382 2.00000 107 -7.6930 2.00000 108 -7.6843 2.00000 109 -7.6468 2.00000 110 -7.6230 2.00000 111 -7.6152 2.00000 112 -7.4973 2.00000 113 -7.4613 2.00000 114 -7.4567 2.00000 115 -7.4366 2.00000 116 -7.4283 2.00000 117 -7.3960 2.00000 118 -7.3547 2.00000 119 -7.3206 2.00000 120 -7.3015 2.00000 121 -7.2469 2.00000 122 -7.2215 2.00000 123 -7.1987 2.00000 124 -7.0927 2.00000 125 -7.0238 2.00000 126 -6.9773 2.00000 127 -6.9571 2.00000 128 -6.8937 2.00000 129 -6.8242 2.00000 130 -6.7494 2.00000 131 -6.6413 2.00000 132 -6.6326 2.00000 133 -6.6173 2.00000 134 -6.5674 2.00000 135 -6.5437 2.00000 136 -6.5413 2.00000 137 -6.4204 2.00000 138 -6.3727 2.00000 139 -6.3397 2.00000 140 -6.2328 2.00000 141 -6.2263 2.00000 142 -6.1886 2.00000 143 -6.1018 2.00000 144 -6.0841 2.00000 145 -5.9530 2.00000 146 -5.9122 2.00000 147 -5.7286 2.00000 148 -5.7229 2.00000 149 -5.3742 2.00000 150 -5.2771 2.00000 151 -5.2325 2.00000 152 -5.1580 2.00000 153 -4.9432 2.00000 154 -4.8941 2.00000 155 -4.8079 2.00000 156 -4.7960 2.00000 157 -4.7808 2.00000 158 -4.6869 2.00000 159 -4.6666 2.00000 160 -4.5811 2.00000 161 -4.5755 2.00000 162 -4.5681 2.00000 163 -4.5141 2.00000 164 -4.3742 2.00000 165 -4.3467 2.00000 166 -4.3353 2.00000 167 -4.1572 2.00000 168 -4.1194 2.00000 169 -3.8594 2.00000 170 -3.7448 2.00000 171 -3.7412 2.00000 172 -3.7026 2.00000 173 -3.6503 2.00000 174 -3.6404 2.00000 175 -3.5284 2.00000 176 -3.5109 2.00000 177 -3.4960 2.00000 178 -3.4317 2.00000 179 -3.4126 2.00000 180 -3.4035 2.00000 181 -3.2940 2.00000 182 -3.2707 2.00000 183 -3.2373 2.00000 184 -3.2204 2.00000 185 -3.1972 2.00000 186 -3.1757 2.00000 187 -3.1726 2.00000 188 -3.1600 2.00000 189 -3.1062 2.00000 190 -3.0992 2.00000 191 -3.0855 2.00000 192 -3.0220 2.00000 193 -3.0055 2.00000 194 -2.9468 2.00000 195 -2.9138 2.00000 196 -2.8833 2.00000 197 -2.8579 2.00000 198 -2.8122 2.00000 199 -2.7925 2.00000 200 -2.7384 2.00000 201 -2.7306 2.00000 202 -2.6867 2.00000 203 -2.5827 2.00000 204 -2.5696 2.00000 205 -2.5533 2.00000 206 -2.5401 2.00000 207 -2.5213 2.00000 208 -2.4891 2.00000 209 -2.4255 2.00000 210 -2.3739 2.00000 211 -2.3322 2.00000 212 -2.2798 2.00000 213 -2.2740 2.00000 214 -2.2699 2.00000 215 -2.2070 2.00000 216 -2.2021 2.00000 217 -2.2001 2.00000 218 -2.1136 2.00000 219 -2.0752 2.00000 220 -2.0298 2.00000 221 -1.9607 2.00000 222 -1.9605 2.00000 223 -1.9143 2.00000 224 -1.7968 2.00000 225 -1.7740 2.00000 226 -1.7693 2.00000 227 -1.7500 2.00000 228 -1.7072 2.00000 229 -1.5966 2.00000 230 -1.5724 2.00000 231 -1.5460 2.00000 232 -1.5262 2.00000 233 -1.5253 2.00000 234 -1.4601 2.00000 235 -1.4105 2.00000 236 -1.3978 2.00000 237 -1.3568 2.00000 238 -1.2872 2.00000 239 -1.2748 2.00000 240 -1.2627 2.00000 241 -1.2397 2.00000 242 -1.2058 2.00000 243 -1.1866 2.00000 244 -1.1864 2.00000 245 -1.1450 2.00000 246 -1.1290 2.00000 247 -1.0866 2.00000 248 -1.0808 2.00000 249 -1.0710 2.00000 250 -1.0479 2.00000 251 -1.0249 2.00000 252 -1.0083 2.00000 253 -0.9695 2.00000 254 -0.9656 2.00000 255 -0.9472 2.00000 256 -0.9176 2.00000 257 -0.9155 2.00000 258 -0.9018 2.00000 259 -0.8988 2.00000 260 -0.8927 2.00000 261 -0.8761 2.00000 262 -0.8402 2.00000 263 -0.8381 2.00000 264 -0.8101 2.00000 265 -0.7978 2.00000 266 -0.7748 2.00000 267 -0.7737 2.00000 268 -0.7205 2.00000 269 -0.7093 2.00000 270 -0.6997 2.00000 271 -0.6899 2.00000 272 -0.6753 2.00000 273 -0.6532 2.00000 274 -0.6434 2.00000 275 -0.5870 2.00000 276 -0.5639 2.00000 277 -0.5601 2.00000 278 -0.4878 2.00000 279 -0.3741 2.00000 280 -0.3558 2.00000 281 5.1798 0.00000 282 5.3949 0.00000 283 5.4430 0.00000 284 5.9766 0.00000 285 6.5378 0.00000 286 6.6599 0.00000 287 6.8683 0.00000 288 6.9472 0.00000 289 6.9500 0.00000 290 7.1085 0.00000 291 7.1209 0.00000 292 7.1412 0.00000 293 7.2616 0.00000 294 7.3477 0.00000 295 7.3686 0.00000 296 7.3824 0.00000 297 7.4006 0.00000 298 7.4506 0.00000 299 7.4544 0.00000 300 7.5453 0.00000 301 7.5662 0.00000 302 7.7317 0.00000 303 7.7448 0.00000 304 7.7579 0.00000 305 7.7821 0.00000 306 7.8276 0.00000 307 7.8349 0.00000 308 7.9081 0.00000 309 7.9231 0.00000 310 7.9415 0.00000 311 7.9597 0.00000 312 7.9721 0.00000 313 8.0348 0.00000 314 8.0480 0.00000 315 8.0661 0.00000 316 8.0948 0.00000 317 8.1382 0.00000 318 8.1383 0.00000 319 8.1800 0.00000 320 8.2398 0.00000 321 8.2454 0.00000 322 8.2491 0.00000 323 8.4059 0.00000 324 8.4158 0.00000 325 8.4335 0.00000 326 8.4480 0.00000 327 8.4807 0.00000 328 8.4912 0.00000 329 8.5685 0.00000 330 8.5710 0.00000 331 8.6233 0.00000 332 8.6864 0.00000 333 8.6923 0.00000 334 8.7474 0.00000 335 8.7518 0.00000 336 8.7834 0.00000 337 8.7860 0.00000 338 8.8087 0.00000 339 8.8192 0.00000 340 8.8424 0.00000 341 8.8900 0.00000 342 8.8987 0.00000 343 8.9240 0.00000 344 9.0334 0.00000 345 9.0528 0.00000 346 9.0557 0.00000 347 9.0586 0.00000 348 9.0952 0.00000 349 9.1248 0.00000 350 9.2209 0.00000 351 9.2329 0.00000 352 9.2345 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0029 2.00000 2 -28.0029 2.00000 3 -27.6427 2.00000 4 -27.6426 2.00000 5 -27.5483 2.00000 6 -27.5483 2.00000 7 -27.5421 2.00000 8 -27.5420 2.00000 9 -23.4736 2.00000 10 -23.4640 2.00000 11 -23.4042 2.00000 12 -23.4010 2.00000 13 -23.1164 2.00000 14 -23.1109 2.00000 15 -23.0573 2.00000 16 -23.0525 2.00000 17 -20.0360 2.00000 18 -20.0084 2.00000 19 -19.9483 2.00000 20 -19.9121 2.00000 21 -19.7846 2.00000 22 -19.7759 2.00000 23 -19.7310 2.00000 24 -19.7284 2.00000 25 -19.6866 2.00000 26 -19.6709 2.00000 27 -19.6287 2.00000 28 -19.6253 2.00000 29 -19.5609 2.00000 30 -19.5513 2.00000 31 -19.5511 2.00000 32 -19.5499 2.00000 33 -19.5284 2.00000 34 -19.4943 2.00000 35 -19.4873 2.00000 36 -19.4807 2.00000 37 -19.3103 2.00000 38 -19.2821 2.00000 39 -19.2363 2.00000 40 -19.2349 2.00000 41 -19.2246 2.00000 42 -19.2197 2.00000 43 -19.1913 2.00000 44 -19.1880 2.00000 45 -19.1789 2.00000 46 -19.1645 2.00000 47 -19.1168 2.00000 48 -19.1147 2.00000 49 -19.0995 2.00000 50 -19.0611 2.00000 51 -18.9562 2.00000 52 -18.9222 2.00000 53 -18.9180 2.00000 54 -18.9120 2.00000 55 -18.8718 2.00000 56 -18.8559 2.00000 57 -18.8554 2.00000 58 -18.8552 2.00000 59 -18.8165 2.00000 60 -18.7972 2.00000 61 -18.7618 2.00000 62 -18.7387 2.00000 63 -13.4400 2.00000 64 -13.4395 2.00000 65 -12.8808 2.00000 66 -12.8755 2.00000 67 -12.8106 2.00000 68 -12.8095 2.00000 69 -12.7369 2.00000 70 -12.7326 2.00000 71 -11.5162 2.00000 72 -11.5156 2.00000 73 -11.5083 2.00000 74 -11.5064 2.00000 75 -11.4795 2.00000 76 -11.4789 2.00000 77 -11.1829 2.00000 78 -11.1779 2.00000 79 -11.1574 2.00000 80 -11.1518 2.00000 81 -11.1504 2.00000 82 -11.1463 2.00000 83 -11.1284 2.00000 84 -11.1239 2.00000 85 -11.0976 2.00000 86 -11.0940 2.00000 87 -11.0692 2.00000 88 -11.0646 2.00000 89 -11.0444 2.00000 90 -11.0412 2.00000 91 -11.0406 2.00000 92 -11.0390 2.00000 93 -11.0297 2.00000 94 -11.0271 2.00000 95 -9.4621 2.00000 96 -9.2700 2.00000 97 -9.2495 2.00000 98 -9.0805 2.00000 99 -9.0665 2.00000 100 -8.8775 2.00000 101 -8.8745 2.00000 102 -8.7162 2.00000 103 -8.0625 2.00000 104 -7.9920 2.00000 105 -7.9191 2.00000 106 -7.7172 2.00000 107 -7.7111 2.00000 108 -7.6833 2.00000 109 -7.6545 2.00000 110 -7.6175 2.00000 111 -7.5985 2.00000 112 -7.5128 2.00000 113 -7.4964 2.00000 114 -7.4574 2.00000 115 -7.4416 2.00000 116 -7.4225 2.00000 117 -7.4004 2.00000 118 -7.3384 2.00000 119 -7.3115 2.00000 120 -7.2921 2.00000 121 -7.2900 2.00000 122 -7.1953 2.00000 123 -7.1485 2.00000 124 -7.0869 2.00000 125 -7.0434 2.00000 126 -6.9407 2.00000 127 -6.9157 2.00000 128 -6.9021 2.00000 129 -6.7494 2.00000 130 -6.7320 2.00000 131 -6.6764 2.00000 132 -6.6527 2.00000 133 -6.5942 2.00000 134 -6.5925 2.00000 135 -6.5600 2.00000 136 -6.5147 2.00000 137 -6.4062 2.00000 138 -6.3434 2.00000 139 -6.2804 2.00000 140 -6.2776 2.00000 141 -6.2673 2.00000 142 -6.1627 2.00000 143 -6.1343 2.00000 144 -6.1284 2.00000 145 -5.9431 2.00000 146 -5.9243 2.00000 147 -5.7435 2.00000 148 -5.7010 2.00000 149 -5.3640 2.00000 150 -5.2895 2.00000 151 -5.1665 2.00000 152 -5.1413 2.00000 153 -4.9794 2.00000 154 -4.8804 2.00000 155 -4.8425 2.00000 156 -4.8143 2.00000 157 -4.7937 2.00000 158 -4.6723 2.00000 159 -4.6644 2.00000 160 -4.6186 2.00000 161 -4.5911 2.00000 162 -4.5733 2.00000 163 -4.4726 2.00000 164 -4.3693 2.00000 165 -4.3140 2.00000 166 -4.2756 2.00000 167 -4.2342 2.00000 168 -4.2061 2.00000 169 -3.8197 2.00000 170 -3.8146 2.00000 171 -3.7762 2.00000 172 -3.6716 2.00000 173 -3.6104 2.00000 174 -3.5814 2.00000 175 -3.5154 2.00000 176 -3.4741 2.00000 177 -3.4021 2.00000 178 -3.3679 2.00000 179 -3.3600 2.00000 180 -3.3073 2.00000 181 -3.2932 2.00000 182 -3.2726 2.00000 183 -3.2140 2.00000 184 -3.2001 2.00000 185 -3.1978 2.00000 186 -3.1952 2.00000 187 -3.1510 2.00000 188 -3.1508 2.00000 189 -3.1330 2.00000 190 -3.1195 2.00000 191 -3.0751 2.00000 192 -3.0498 2.00000 193 -3.0464 2.00000 194 -2.9778 2.00000 195 -2.9422 2.00000 196 -2.9217 2.00000 197 -2.8924 2.00000 198 -2.8714 2.00000 199 -2.8117 2.00000 200 -2.7725 2.00000 201 -2.7476 2.00000 202 -2.6692 2.00000 203 -2.6257 2.00000 204 -2.6080 2.00000 205 -2.6075 2.00000 206 -2.5987 2.00000 207 -2.5327 2.00000 208 -2.5186 2.00000 209 -2.3982 2.00000 210 -2.3857 2.00000 211 -2.3319 2.00000 212 -2.3236 2.00000 213 -2.2443 2.00000 214 -2.2419 2.00000 215 -2.2049 2.00000 216 -2.1913 2.00000 217 -2.1497 2.00000 218 -2.0379 2.00000 219 -2.0131 2.00000 220 -2.0092 2.00000 221 -1.9620 2.00000 222 -1.9519 2.00000 223 -1.8707 2.00000 224 -1.7870 2.00000 225 -1.7591 2.00000 226 -1.7557 2.00000 227 -1.7500 2.00000 228 -1.7444 2.00000 229 -1.5655 2.00000 230 -1.5619 2.00000 231 -1.5424 2.00000 232 -1.5420 2.00000 233 -1.5192 2.00000 234 -1.4860 2.00000 235 -1.4340 2.00000 236 -1.4115 2.00000 237 -1.3450 2.00000 238 -1.3141 2.00000 239 -1.2819 2.00000 240 -1.2390 2.00000 241 -1.2106 2.00000 242 -1.2005 2.00000 243 -1.1915 2.00000 244 -1.1857 2.00000 245 -1.1543 2.00000 246 -1.1245 2.00000 247 -1.0917 2.00000 248 -1.0760 2.00000 249 -1.0583 2.00000 250 -1.0404 2.00000 251 -1.0084 2.00000 252 -1.0058 2.00000 253 -0.9797 2.00000 254 -0.9478 2.00000 255 -0.9412 2.00000 256 -0.9372 2.00000 257 -0.9177 2.00000 258 -0.9167 2.00000 259 -0.9015 2.00000 260 -0.9011 2.00000 261 -0.8668 2.00000 262 -0.8654 2.00000 263 -0.8525 2.00000 264 -0.8322 2.00000 265 -0.8159 2.00000 266 -0.7947 2.00000 267 -0.7547 2.00000 268 -0.7508 2.00000 269 -0.7366 2.00000 270 -0.7299 2.00000 271 -0.7267 2.00000 272 -0.6621 2.00000 273 -0.6502 2.00000 274 -0.6458 2.00000 275 -0.5748 2.00000 276 -0.5601 2.00000 277 -0.5545 2.00000 278 -0.5276 2.00000 279 -0.3726 2.00000 280 -0.3450 2.00000 281 5.2139 0.00000 282 5.4645 0.00000 283 6.2184 0.00000 284 6.2230 0.00000 285 6.3523 0.00000 286 6.4319 0.00000 287 6.5613 0.00000 288 6.7691 0.00000 289 6.7950 0.00000 290 6.8784 0.00000 291 7.0268 0.00000 292 7.0684 0.00000 293 7.1248 0.00000 294 7.1401 0.00000 295 7.2614 0.00000 296 7.3140 0.00000 297 7.3284 0.00000 298 7.3547 0.00000 299 7.3786 0.00000 300 7.6061 0.00000 301 7.6151 0.00000 302 7.6274 0.00000 303 7.7317 0.00000 304 7.7660 0.00000 305 7.7825 0.00000 306 7.8342 0.00000 307 7.8684 0.00000 308 7.9325 0.00000 309 7.9601 0.00000 310 8.0426 0.00000 311 8.0432 0.00000 312 8.0471 0.00000 313 8.0778 0.00000 314 8.0818 0.00000 315 8.1136 0.00000 316 8.1687 0.00000 317 8.2222 0.00000 318 8.2391 0.00000 319 8.2469 0.00000 320 8.2803 0.00000 321 8.3300 0.00000 322 8.3823 0.00000 323 8.3911 0.00000 324 8.3937 0.00000 325 8.4975 0.00000 326 8.5263 0.00000 327 8.5272 0.00000 328 8.5437 0.00000 329 8.5483 0.00000 330 8.5774 0.00000 331 8.5960 0.00000 332 8.7479 0.00000 333 8.7574 0.00000 334 8.7655 0.00000 335 8.7821 0.00000 336 8.7887 0.00000 337 8.8232 0.00000 338 8.8758 0.00000 339 8.8774 0.00000 340 8.9074 0.00000 341 8.9175 0.00000 342 8.9315 0.00000 343 8.9813 0.00000 344 8.9994 0.00000 345 9.0709 0.00000 346 9.0929 0.00000 347 9.0935 0.00000 348 9.1268 0.00000 349 9.1329 0.00000 350 9.1330 0.00000 351 9.2308 0.00000 352 9.2772 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0029 2.00000 2 -28.0029 2.00000 3 -27.6427 2.00000 4 -27.6427 2.00000 5 -27.5483 2.00000 6 -27.5483 2.00000 7 -27.5420 2.00000 8 -27.5420 2.00000 9 -23.4728 2.00000 10 -23.4648 2.00000 11 -23.4052 2.00000 12 -23.4001 2.00000 13 -23.1170 2.00000 14 -23.1104 2.00000 15 -23.0568 2.00000 16 -23.0531 2.00000 17 -20.0358 2.00000 18 -20.0088 2.00000 19 -19.9483 2.00000 20 -19.9127 2.00000 21 -19.7828 2.00000 22 -19.7751 2.00000 23 -19.7317 2.00000 24 -19.7310 2.00000 25 -19.6852 2.00000 26 -19.6715 2.00000 27 -19.6286 2.00000 28 -19.6271 2.00000 29 -19.5614 2.00000 30 -19.5554 2.00000 31 -19.5510 2.00000 32 -19.5458 2.00000 33 -19.5275 2.00000 34 -19.4939 2.00000 35 -19.4910 2.00000 36 -19.4780 2.00000 37 -19.3068 2.00000 38 -19.2853 2.00000 39 -19.2402 2.00000 40 -19.2303 2.00000 41 -19.2259 2.00000 42 -19.2215 2.00000 43 -19.1912 2.00000 44 -19.1881 2.00000 45 -19.1782 2.00000 46 -19.1659 2.00000 47 -19.1198 2.00000 48 -19.1115 2.00000 49 -19.0917 2.00000 50 -19.0665 2.00000 51 -18.9575 2.00000 52 -18.9223 2.00000 53 -18.9173 2.00000 54 -18.9123 2.00000 55 -18.8724 2.00000 56 -18.8561 2.00000 57 -18.8556 2.00000 58 -18.8538 2.00000 59 -18.8167 2.00000 60 -18.7974 2.00000 61 -18.7618 2.00000 62 -18.7389 2.00000 63 -13.4399 2.00000 64 -13.4395 2.00000 65 -12.8784 2.00000 66 -12.8781 2.00000 67 -12.8104 2.00000 68 -12.8097 2.00000 69 -12.7347 2.00000 70 -12.7345 2.00000 71 -11.5163 2.00000 72 -11.5159 2.00000 73 -11.5077 2.00000 74 -11.5069 2.00000 75 -11.4793 2.00000 76 -11.4791 2.00000 77 -11.1808 2.00000 78 -11.1807 2.00000 79 -11.1570 2.00000 80 -11.1567 2.00000 81 -11.1452 2.00000 82 -11.1451 2.00000 83 -11.1276 2.00000 84 -11.1273 2.00000 85 -11.0955 2.00000 86 -11.0955 2.00000 87 -11.0669 2.00000 88 -11.0667 2.00000 89 -11.0430 2.00000 90 -11.0428 2.00000 91 -11.0401 2.00000 92 -11.0399 2.00000 93 -11.0283 2.00000 94 -11.0282 2.00000 95 -9.4621 2.00000 96 -9.2695 2.00000 97 -9.2480 2.00000 98 -9.0780 2.00000 99 -9.0640 2.00000 100 -8.8882 2.00000 101 -8.8747 2.00000 102 -8.7122 2.00000 103 -8.0601 2.00000 104 -7.9952 2.00000 105 -7.9172 2.00000 106 -7.7226 2.00000 107 -7.7194 2.00000 108 -7.6684 2.00000 109 -7.6520 2.00000 110 -7.6148 2.00000 111 -7.5749 2.00000 112 -7.5695 2.00000 113 -7.5178 2.00000 114 -7.4439 2.00000 115 -7.4238 2.00000 116 -7.3965 2.00000 117 -7.3809 2.00000 118 -7.3641 2.00000 119 -7.3056 2.00000 120 -7.2886 2.00000 121 -7.2803 2.00000 122 -7.1993 2.00000 123 -7.1613 2.00000 124 -7.0814 2.00000 125 -7.0658 2.00000 126 -6.9318 2.00000 127 -6.9037 2.00000 128 -6.8943 2.00000 129 -6.7717 2.00000 130 -6.7335 2.00000 131 -6.6837 2.00000 132 -6.6794 2.00000 133 -6.5907 2.00000 134 -6.5627 2.00000 135 -6.5501 2.00000 136 -6.5395 2.00000 137 -6.3883 2.00000 138 -6.3079 2.00000 139 -6.3038 2.00000 140 -6.2865 2.00000 141 -6.2630 2.00000 142 -6.1548 2.00000 143 -6.1507 2.00000 144 -6.1283 2.00000 145 -5.9385 2.00000 146 -5.9272 2.00000 147 -5.7312 2.00000 148 -5.7145 2.00000 149 -5.3390 2.00000 150 -5.2990 2.00000 151 -5.1706 2.00000 152 -5.1645 2.00000 153 -4.9350 2.00000 154 -4.9339 2.00000 155 -4.8231 2.00000 156 -4.7975 2.00000 157 -4.7654 2.00000 158 -4.7352 2.00000 159 -4.6288 2.00000 160 -4.6071 2.00000 161 -4.6070 2.00000 162 -4.5795 2.00000 163 -4.4335 2.00000 164 -4.4231 2.00000 165 -4.3127 2.00000 166 -4.2826 2.00000 167 -4.2394 2.00000 168 -4.2002 2.00000 169 -3.8238 2.00000 170 -3.8193 2.00000 171 -3.7704 2.00000 172 -3.6594 2.00000 173 -3.6009 2.00000 174 -3.5965 2.00000 175 -3.5247 2.00000 176 -3.4604 2.00000 177 -3.3871 2.00000 178 -3.3584 2.00000 179 -3.3536 2.00000 180 -3.3364 2.00000 181 -3.3133 2.00000 182 -3.2557 2.00000 183 -3.2305 2.00000 184 -3.2161 2.00000 185 -3.1959 2.00000 186 -3.1800 2.00000 187 -3.1677 2.00000 188 -3.1340 2.00000 189 -3.1196 2.00000 190 -3.1051 2.00000 191 -3.0746 2.00000 192 -3.0611 2.00000 193 -3.0391 2.00000 194 -2.9642 2.00000 195 -2.9377 2.00000 196 -2.9161 2.00000 197 -2.8782 2.00000 198 -2.8652 2.00000 199 -2.7847 2.00000 200 -2.7796 2.00000 201 -2.7460 2.00000 202 -2.7390 2.00000 203 -2.6301 2.00000 204 -2.6254 2.00000 205 -2.6021 2.00000 206 -2.5798 2.00000 207 -2.5344 2.00000 208 -2.5241 2.00000 209 -2.3909 2.00000 210 -2.3581 2.00000 211 -2.3323 2.00000 212 -2.3188 2.00000 213 -2.2581 2.00000 214 -2.2504 2.00000 215 -2.1896 2.00000 216 -2.1813 2.00000 217 -2.1693 2.00000 218 -2.0535 2.00000 219 -2.0419 2.00000 220 -1.9740 2.00000 221 -1.9600 2.00000 222 -1.9544 2.00000 223 -1.8775 2.00000 224 -1.7783 2.00000 225 -1.7742 2.00000 226 -1.7657 2.00000 227 -1.7570 2.00000 228 -1.7436 2.00000 229 -1.5709 2.00000 230 -1.5548 2.00000 231 -1.5482 2.00000 232 -1.5373 2.00000 233 -1.4939 2.00000 234 -1.4800 2.00000 235 -1.4388 2.00000 236 -1.4039 2.00000 237 -1.3489 2.00000 238 -1.3247 2.00000 239 -1.2809 2.00000 240 -1.2340 2.00000 241 -1.2132 2.00000 242 -1.2014 2.00000 243 -1.1930 2.00000 244 -1.1850 2.00000 245 -1.1399 2.00000 246 -1.1346 2.00000 247 -1.1072 2.00000 248 -1.0636 2.00000 249 -1.0634 2.00000 250 -1.0343 2.00000 251 -1.0115 2.00000 252 -0.9962 2.00000 253 -0.9908 2.00000 254 -0.9857 2.00000 255 -0.9455 2.00000 256 -0.9413 2.00000 257 -0.9154 2.00000 258 -0.9036 2.00000 259 -0.9011 2.00000 260 -0.8867 2.00000 261 -0.8584 2.00000 262 -0.8484 2.00000 263 -0.8286 2.00000 264 -0.8176 2.00000 265 -0.8058 2.00000 266 -0.7958 2.00000 267 -0.7876 2.00000 268 -0.7563 2.00000 269 -0.7301 2.00000 270 -0.7266 2.00000 271 -0.7207 2.00000 272 -0.6794 2.00000 273 -0.6559 2.00000 274 -0.6481 2.00000 275 -0.5941 2.00000 276 -0.5785 2.00000 277 -0.5642 2.00000 278 -0.4738 2.00000 279 -0.3739 2.00000 280 -0.3635 2.00000 281 5.3830 0.00000 282 5.6938 0.00000 283 5.7956 0.00000 284 5.8730 0.00000 285 6.4075 0.00000 286 6.4722 0.00000 287 6.6092 0.00000 288 6.7410 0.00000 289 6.7559 0.00000 290 6.9033 0.00000 291 7.0959 0.00000 292 7.1033 0.00000 293 7.1604 0.00000 294 7.2684 0.00000 295 7.2900 0.00000 296 7.3706 0.00000 297 7.3727 0.00000 298 7.4647 0.00000 299 7.5086 0.00000 300 7.5172 0.00000 301 7.5880 0.00000 302 7.6531 0.00000 303 7.6542 0.00000 304 7.7975 0.00000 305 7.8301 0.00000 306 7.8385 0.00000 307 7.8800 0.00000 308 7.9147 0.00000 309 7.9161 0.00000 310 7.9548 0.00000 311 8.0271 0.00000 312 8.0290 0.00000 313 8.0615 0.00000 314 8.1105 0.00000 315 8.1208 0.00000 316 8.1611 0.00000 317 8.1968 0.00000 318 8.1997 0.00000 319 8.2552 0.00000 320 8.2587 0.00000 321 8.3674 0.00000 322 8.3683 0.00000 323 8.4029 0.00000 324 8.4122 0.00000 325 8.4626 0.00000 326 8.4628 0.00000 327 8.5115 0.00000 328 8.5195 0.00000 329 8.5441 0.00000 330 8.5747 0.00000 331 8.6328 0.00000 332 8.6360 0.00000 333 8.6859 0.00000 334 8.7037 0.00000 335 8.7637 0.00000 336 8.7907 0.00000 337 8.8095 0.00000 338 8.8191 0.00000 339 8.8449 0.00000 340 8.9304 0.00000 341 8.9426 0.00000 342 8.9952 0.00000 343 9.0396 0.00000 344 9.0408 0.00000 345 9.0880 0.00000 346 9.1006 0.00000 347 9.1491 0.00000 348 9.1564 0.00000 349 9.1657 0.00000 350 9.1815 0.00000 351 9.1965 0.00000 352 9.2768 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0029 2.00000 2 -28.0029 2.00000 3 -27.6427 2.00000 4 -27.6426 2.00000 5 -27.5483 2.00000 6 -27.5483 2.00000 7 -27.5421 2.00000 8 -27.5420 2.00000 9 -23.4720 2.00000 10 -23.4656 2.00000 11 -23.4061 2.00000 12 -23.3993 2.00000 13 -23.1175 2.00000 14 -23.1099 2.00000 15 -23.0563 2.00000 16 -23.0537 2.00000 17 -20.0365 2.00000 18 -20.0080 2.00000 19 -19.9486 2.00000 20 -19.9122 2.00000 21 -19.7810 2.00000 22 -19.7757 2.00000 23 -19.7348 2.00000 24 -19.7308 2.00000 25 -19.6828 2.00000 26 -19.6720 2.00000 27 -19.6291 2.00000 28 -19.6277 2.00000 29 -19.5604 2.00000 30 -19.5558 2.00000 31 -19.5554 2.00000 32 -19.5413 2.00000 33 -19.5274 2.00000 34 -19.4969 2.00000 35 -19.4909 2.00000 36 -19.4758 2.00000 37 -19.3027 2.00000 38 -19.2876 2.00000 39 -19.2455 2.00000 40 -19.2283 2.00000 41 -19.2248 2.00000 42 -19.2228 2.00000 43 -19.1937 2.00000 44 -19.1837 2.00000 45 -19.1783 2.00000 46 -19.1681 2.00000 47 -19.1237 2.00000 48 -19.1024 2.00000 49 -19.0889 2.00000 50 -19.0719 2.00000 51 -18.9569 2.00000 52 -18.9223 2.00000 53 -18.9183 2.00000 54 -18.9129 2.00000 55 -18.8731 2.00000 56 -18.8567 2.00000 57 -18.8542 2.00000 58 -18.8533 2.00000 59 -18.8166 2.00000 60 -18.7974 2.00000 61 -18.7620 2.00000 62 -18.7390 2.00000 63 -13.4404 2.00000 64 -13.4391 2.00000 65 -12.8805 2.00000 66 -12.8759 2.00000 67 -12.8113 2.00000 68 -12.8085 2.00000 69 -12.7369 2.00000 70 -12.7324 2.00000 71 -11.5163 2.00000 72 -11.5160 2.00000 73 -11.5091 2.00000 74 -11.5056 2.00000 75 -11.4793 2.00000 76 -11.4791 2.00000 77 -11.1828 2.00000 78 -11.1781 2.00000 79 -11.1570 2.00000 80 -11.1527 2.00000 81 -11.1510 2.00000 82 -11.1457 2.00000 83 -11.1294 2.00000 84 -11.1233 2.00000 85 -11.0972 2.00000 86 -11.0950 2.00000 87 -11.0695 2.00000 88 -11.0641 2.00000 89 -11.0447 2.00000 90 -11.0413 2.00000 91 -11.0408 2.00000 92 -11.0387 2.00000 93 -11.0296 2.00000 94 -11.0269 2.00000 95 -9.4619 2.00000 96 -9.2683 2.00000 97 -9.2458 2.00000 98 -9.0745 2.00000 99 -9.0651 2.00000 100 -8.8894 2.00000 101 -8.8836 2.00000 102 -8.7076 2.00000 103 -8.0633 2.00000 104 -7.9908 2.00000 105 -7.9160 2.00000 106 -7.7427 2.00000 107 -7.7068 2.00000 108 -7.6758 2.00000 109 -7.6469 2.00000 110 -7.6142 2.00000 111 -7.6067 2.00000 112 -7.5178 2.00000 113 -7.5026 2.00000 114 -7.4537 2.00000 115 -7.4408 2.00000 116 -7.4057 2.00000 117 -7.3925 2.00000 118 -7.3266 2.00000 119 -7.3007 2.00000 120 -7.3001 2.00000 121 -7.2807 2.00000 122 -7.1871 2.00000 123 -7.1858 2.00000 124 -7.1034 2.00000 125 -7.0411 2.00000 126 -6.9208 2.00000 127 -6.9020 2.00000 128 -6.8861 2.00000 129 -6.7907 2.00000 130 -6.7565 2.00000 131 -6.6682 2.00000 132 -6.6369 2.00000 133 -6.6329 2.00000 134 -6.6238 2.00000 135 -6.5294 2.00000 136 -6.5062 2.00000 137 -6.3711 2.00000 138 -6.3088 2.00000 139 -6.3043 2.00000 140 -6.2852 2.00000 141 -6.2624 2.00000 142 -6.1810 2.00000 143 -6.1318 2.00000 144 -6.1272 2.00000 145 -5.9541 2.00000 146 -5.9073 2.00000 147 -5.7308 2.00000 148 -5.7225 2.00000 149 -5.3500 2.00000 150 -5.2423 2.00000 151 -5.2110 2.00000 152 -5.1606 2.00000 153 -4.9588 2.00000 154 -4.9265 2.00000 155 -4.8204 2.00000 156 -4.8160 2.00000 157 -4.7794 2.00000 158 -4.6675 2.00000 159 -4.6480 2.00000 160 -4.6074 2.00000 161 -4.5950 2.00000 162 -4.5844 2.00000 163 -4.4770 2.00000 164 -4.4080 2.00000 165 -4.3064 2.00000 166 -4.2908 2.00000 167 -4.2344 2.00000 168 -4.2061 2.00000 169 -3.8196 2.00000 170 -3.8168 2.00000 171 -3.7826 2.00000 172 -3.6542 2.00000 173 -3.6199 2.00000 174 -3.5834 2.00000 175 -3.4910 2.00000 176 -3.4523 2.00000 177 -3.3899 2.00000 178 -3.3725 2.00000 179 -3.3513 2.00000 180 -3.3324 2.00000 181 -3.3054 2.00000 182 -3.2795 2.00000 183 -3.2414 2.00000 184 -3.2109 2.00000 185 -3.1812 2.00000 186 -3.1708 2.00000 187 -3.1602 2.00000 188 -3.1196 2.00000 189 -3.1173 2.00000 190 -3.1009 2.00000 191 -3.0897 2.00000 192 -3.0620 2.00000 193 -3.0347 2.00000 194 -2.9924 2.00000 195 -2.9525 2.00000 196 -2.9412 2.00000 197 -2.8724 2.00000 198 -2.8335 2.00000 199 -2.7942 2.00000 200 -2.7666 2.00000 201 -2.7367 2.00000 202 -2.7283 2.00000 203 -2.6343 2.00000 204 -2.6247 2.00000 205 -2.6103 2.00000 206 -2.5670 2.00000 207 -2.5295 2.00000 208 -2.5160 2.00000 209 -2.4290 2.00000 210 -2.3476 2.00000 211 -2.3233 2.00000 212 -2.3143 2.00000 213 -2.2728 2.00000 214 -2.2429 2.00000 215 -2.1998 2.00000 216 -2.1691 2.00000 217 -2.1650 2.00000 218 -2.0667 2.00000 219 -2.0029 2.00000 220 -1.9985 2.00000 221 -1.9714 2.00000 222 -1.9631 2.00000 223 -1.8808 2.00000 224 -1.7947 2.00000 225 -1.7693 2.00000 226 -1.7682 2.00000 227 -1.7594 2.00000 228 -1.7464 2.00000 229 -1.5659 2.00000 230 -1.5510 2.00000 231 -1.5466 2.00000 232 -1.5382 2.00000 233 -1.4815 2.00000 234 -1.4780 2.00000 235 -1.4304 2.00000 236 -1.4004 2.00000 237 -1.3512 2.00000 238 -1.3128 2.00000 239 -1.2716 2.00000 240 -1.2670 2.00000 241 -1.2273 2.00000 242 -1.2202 2.00000 243 -1.1933 2.00000 244 -1.1893 2.00000 245 -1.1612 2.00000 246 -1.1423 2.00000 247 -1.0876 2.00000 248 -1.0795 2.00000 249 -1.0492 2.00000 250 -1.0211 2.00000 251 -1.0124 2.00000 252 -0.9987 2.00000 253 -0.9616 2.00000 254 -0.9486 2.00000 255 -0.9352 2.00000 256 -0.9225 2.00000 257 -0.9207 2.00000 258 -0.9204 2.00000 259 -0.8957 2.00000 260 -0.8730 2.00000 261 -0.8723 2.00000 262 -0.8713 2.00000 263 -0.8611 2.00000 264 -0.8235 2.00000 265 -0.8235 2.00000 266 -0.7841 2.00000 267 -0.7669 2.00000 268 -0.7355 2.00000 269 -0.7313 2.00000 270 -0.7205 2.00000 271 -0.7187 2.00000 272 -0.6872 2.00000 273 -0.6539 2.00000 274 -0.6510 2.00000 275 -0.6084 2.00000 276 -0.5939 2.00000 277 -0.5570 2.00000 278 -0.4835 2.00000 279 -0.3630 2.00000 280 -0.3595 2.00000 281 5.4680 0.00000 282 5.7185 0.00000 283 5.9477 0.00000 284 5.9847 0.00000 285 6.0509 0.00000 286 6.2233 0.00000 287 6.3487 0.00000 288 6.7208 0.00000 289 7.0019 0.00000 290 7.0094 0.00000 291 7.1544 0.00000 292 7.2161 0.00000 293 7.2272 0.00000 294 7.2812 0.00000 295 7.3330 0.00000 296 7.3898 0.00000 297 7.3920 0.00000 298 7.3935 0.00000 299 7.4577 0.00000 300 7.5769 0.00000 301 7.6223 0.00000 302 7.6617 0.00000 303 7.7563 0.00000 304 7.7648 0.00000 305 7.7867 0.00000 306 7.8543 0.00000 307 7.8880 0.00000 308 7.8890 0.00000 309 7.9159 0.00000 310 7.9758 0.00000 311 8.0067 0.00000 312 8.0503 0.00000 313 8.0756 0.00000 314 8.1143 0.00000 315 8.1451 0.00000 316 8.1451 0.00000 317 8.1531 0.00000 318 8.2242 0.00000 319 8.2263 0.00000 320 8.2599 0.00000 321 8.2951 0.00000 322 8.3373 0.00000 323 8.3612 0.00000 324 8.3771 0.00000 325 8.4206 0.00000 326 8.4394 0.00000 327 8.4575 0.00000 328 8.5516 0.00000 329 8.5617 0.00000 330 8.6158 0.00000 331 8.6251 0.00000 332 8.6785 0.00000 333 8.7111 0.00000 334 8.7589 0.00000 335 8.7623 0.00000 336 8.7853 0.00000 337 8.7967 0.00000 338 8.8715 0.00000 339 8.8733 0.00000 340 8.8892 0.00000 341 8.9104 0.00000 342 8.9175 0.00000 343 8.9512 0.00000 344 9.0438 0.00000 345 9.0457 0.00000 346 9.0964 0.00000 347 9.1793 0.00000 348 9.2079 0.00000 349 9.2139 0.00000 350 9.2230 0.00000 351 9.2546 0.00000 352 9.2745 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.148 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.148 -2.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.730 0.000 -0.000 -16.484 0.000 -0.000 -0.001 -0.001 0.000 -16.733 0.001 0.000 -16.487 0.001 -0.001 -0.001 -0.000 0.001 -16.732 -0.000 0.001 -16.486 0.000 0.000 -16.484 0.000 -0.000 -16.235 0.000 -0.000 -0.001 -0.001 0.000 -16.487 0.001 0.000 -16.237 0.001 -0.001 -0.001 -0.000 0.001 -16.486 -0.000 0.001 -16.236 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.223 0.000 0.086 0.015 0.000 -0.075 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.385 0.000 0.000 -1.357 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.018 0.086 0.000 3.229 -0.003 0.000 -1.235 0.012 0.000 0.000 0.034 -0.013 -0.005 -0.025 0.015 0.000 -0.003 3.324 0.000 0.012 -1.313 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.357 0.000 0.000 1.340 0.000 0.000 -0.028 -0.007 0.000 0.000 0.000 0.018 -0.075 0.000 -1.235 0.012 0.000 1.250 -0.020 0.000 0.000 -0.027 0.014 0.005 0.026 -0.002 0.000 0.012 -1.313 0.000 -0.020 1.313 0.000 0.000 0.014 0.008 0.011 0.000 0.000 0.035 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2995558 Edisp (eV): -12.70030 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.93856 1159.93856 1159.93856 Ewald -5403.66649 -8315.41843 -7314.21197 0.00000 -0.00000 405.47805 Hartree 5844.07588 3877.72265 4325.70209 0.00001 0.00004 270.42465 E(xc) -2509.72015 -2514.24211 -2511.05935 0.00014 0.00002 1.24355 Local -8728.96653 -4058.61201 -5308.08329 0.00176 -0.00004 -651.60080 n-local -688.30777 -696.71035 -688.95161 -0.01463 -0.00016 -1.78062 augment 157.25398 170.29065 156.37041 -0.00172 -0.00006 -0.75858 Kinetic 10182.97330 10391.92484 10193.93727 0.06253 0.00100 -23.36883 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.81498 -14.86492 -13.56831 -0.00000 0.00000 0.29593 ------------------------------------------------------------------------------------- Total -0.23420 0.02888 0.07380 0.00000 0.00000 -0.06663 in kB -0.25206 0.03108 0.07943 0.00000 0.00000 -0.07171 external pressure = -0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.64 direct lattice vectors reciprocal lattice vectors 19.738378987 0.000000000 -0.101318600 0.050686465 -0.062514868 0.004625519 9.869189493 7.998097328 -0.050659300 0.000000000 0.125029736 0.000000000 -0.860922316 0.000000000 9.433991457 0.000544359 0.000000000 0.106049349 length of vectors 19.738639023 12.703268417 9.473192811 0.080614030 0.125029736 0.106050746 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.147E-04 0.503E+02 0.127E+03 0.602E-11 -.508E+02 0.583E+00 0.000E+00 0.498E+00 0.416E-03 -.138E-07 0.324E-02 0.127E+03 -.147E-04 -.503E+02 -.127E+03 -.153E-10 0.508E+02 -.583E+00 0.000E+00 -.498E+00 -.416E-03 0.138E-07 -.324E-02 -.133E+03 -.470E-05 0.580E+02 0.133E+03 0.502E-11 -.583E+02 0.706E+00 0.847E-21 0.208E+00 -.583E-03 0.334E-06 -.405E-02 0.133E+03 0.470E-05 -.580E+02 -.133E+03 -.464E-11 0.583E+02 -.706E+00 -.847E-21 -.208E+00 0.583E-03 -.334E-06 0.405E-02 -.349E+02 -.765E+02 -.646E+02 0.343E+02 0.759E+02 0.651E+02 0.481E+00 0.579E+00 -.467E+00 -.232E-02 0.162E-02 -.394E-02 0.349E+02 -.765E+02 0.646E+02 -.343E+02 0.759E+02 -.651E+02 -.481E+00 0.579E+00 0.467E+00 0.232E-02 0.162E-02 0.394E-02 0.349E+02 0.765E+02 0.646E+02 -.343E+02 -.759E+02 -.651E+02 -.481E+00 -.579E+00 0.467E+00 0.232E-02 -.162E-02 0.394E-02 -.349E+02 0.765E+02 -.646E+02 0.343E+02 -.759E+02 0.651E+02 0.481E+00 -.579E+00 -.467E+00 -.232E-02 -.162E-02 -.394E-02 -.720E-12 -.251E-13 -.209E-11 0.299E-11 0.743E-11 -.250E-11 -.663E-28 0.000E+00 0.505E-28 0.907E-13 0.949E-12 -.761E-12 0.231E-13 0.137E-12 0.525E-13 0.364E-12 0.623E-13 -.363E-13 0.568E-28 0.000E+00 0.505E-28 0.446E-12 -.738E-12 -.156E-11 -.632E-13 -.204E-13 -.409E-13 -.233E-12 -.413E-12 -.184E-12 -.309E-27 0.000E+00 0.000E+00 -.114E-11 -.729E-12 0.233E-11 -.418E-12 -.380E-12 0.188E-11 0.518E-12 0.115E-11 0.619E-12 -.467E-27 0.000E+00 0.000E+00 0.950E-12 -.112E-11 -.126E-11 -.154E+01 0.163E+01 0.387E+01 0.151E+01 -.148E+01 -.432E+01 0.316E-01 -.124E+00 0.436E+00 -.268E-03 -.224E-03 0.284E-03 0.154E+01 0.163E+01 -.387E+01 -.151E+01 -.148E+01 0.432E+01 -.316E-01 -.124E+00 -.436E+00 0.268E-03 -.224E-03 -.284E-03 0.154E+01 -.163E+01 -.387E+01 -.151E+01 0.148E+01 0.432E+01 -.316E-01 0.124E+00 -.436E+00 0.268E-03 0.224E-03 -.284E-03 -.154E+01 -.163E+01 0.387E+01 0.151E+01 0.148E+01 -.432E+01 0.316E-01 0.124E+00 0.436E+00 -.268E-03 0.224E-03 0.284E-03 -.572E+02 -.552E+00 -.300E+01 0.561E+02 -.119E+01 0.382E+01 0.108E+01 0.177E+01 -.834E+00 -.418E-02 -.300E-02 0.245E-03 0.572E+02 -.552E+00 0.300E+01 -.561E+02 -.119E+01 -.382E+01 -.108E+01 0.177E+01 0.834E+00 0.418E-02 -.300E-02 -.245E-03 0.572E+02 0.552E+00 0.300E+01 -.561E+02 0.119E+01 -.382E+01 -.108E+01 -.177E+01 0.834E+00 0.418E-02 0.300E-02 -.245E-03 -.572E+02 0.552E+00 -.300E+01 0.561E+02 0.119E+01 0.382E+01 0.108E+01 -.177E+01 -.834E+00 -.418E-02 0.300E-02 0.245E-03 0.467E+02 0.234E+01 0.990E+01 -.491E+02 -.126E+01 -.966E+01 0.240E+01 -.107E+01 -.232E+00 0.472E-02 -.541E-03 0.173E-03 -.467E+02 0.234E+01 -.990E+01 0.491E+02 -.126E+01 0.966E+01 -.240E+01 -.107E+01 0.232E+00 -.472E-02 -.541E-03 -.173E-03 -.467E+02 -.234E+01 -.990E+01 0.491E+02 0.126E+01 0.966E+01 -.240E+01 0.107E+01 0.232E+00 -.472E-02 0.541E-03 -.173E-03 0.467E+02 -.234E+01 0.990E+01 -.491E+02 0.126E+01 -.966E+01 0.240E+01 0.107E+01 -.232E+00 0.472E-02 0.541E-03 0.173E-03 0.141E+02 -.568E-05 -.550E+02 -.146E+02 -.253E-11 0.552E+02 0.417E+00 0.000E+00 -.226E+00 0.279E-02 0.592E-06 -.404E-02 -.141E+02 0.568E-05 0.550E+02 0.146E+02 -.318E-12 -.552E+02 -.417E+00 0.000E+00 0.226E+00 -.279E-02 -.592E-06 0.404E-02 0.318E+02 -.322E-05 0.743E+02 -.323E+02 -.904E-11 -.749E+02 0.590E+00 0.542E-19 0.588E+00 -.279E-02 0.310E-06 -.114E-01 -.318E+02 0.322E-05 -.743E+02 0.323E+02 0.622E-11 0.749E+02 -.590E+00 -.542E-19 -.588E+00 0.279E-02 -.310E-06 0.114E-01 0.195E+02 -.794E+02 0.293E+02 -.198E+02 0.796E+02 -.297E+02 0.278E+00 -.127E+00 0.340E+00 0.115E-02 0.113E-02 0.460E-02 -.195E+02 -.794E+02 -.293E+02 0.198E+02 0.796E+02 0.297E+02 -.278E+00 -.127E+00 -.340E+00 -.115E-02 0.113E-02 -.460E-02 -.195E+02 0.794E+02 -.293E+02 0.198E+02 -.796E+02 0.297E+02 -.278E+00 0.127E+00 -.340E+00 -.115E-02 -.113E-02 -.460E-02 0.195E+02 0.794E+02 0.293E+02 -.198E+02 -.796E+02 -.297E+02 0.278E+00 0.127E+00 0.340E+00 0.115E-02 -.113E-02 0.460E-02 0.268E+02 -.216E+03 0.971E+02 -.368E+02 0.251E+03 -.117E+03 0.101E+02 -.355E+02 0.197E+02 -.703E-02 0.162E-02 -.269E-02 -.268E+02 -.216E+03 -.971E+02 0.368E+02 0.251E+03 0.117E+03 -.101E+02 -.355E+02 -.197E+02 0.703E-02 0.162E-02 0.269E-02 -.268E+02 0.216E+03 -.971E+02 0.368E+02 -.251E+03 0.117E+03 -.101E+02 0.355E+02 -.197E+02 0.703E-02 -.162E-02 0.269E-02 0.268E+02 0.216E+03 0.971E+02 -.368E+02 -.251E+03 -.117E+03 0.101E+02 0.355E+02 0.197E+02 -.703E-02 -.162E-02 -.269E-02 0.547E+01 0.225E+03 0.114E+03 -.143E+02 -.261E+03 -.136E+03 0.891E+01 0.360E+02 0.219E+02 -.372E-02 0.487E-03 0.285E-02 -.547E+01 0.225E+03 -.114E+03 0.143E+02 -.261E+03 0.136E+03 -.891E+01 0.360E+02 -.219E+02 0.372E-02 0.487E-03 -.285E-02 -.547E+01 -.225E+03 -.114E+03 0.143E+02 0.261E+03 0.136E+03 -.891E+01 -.360E+02 -.219E+02 0.372E-02 -.487E-03 -.285E-02 0.547E+01 -.225E+03 0.114E+03 -.143E+02 0.261E+03 -.136E+03 0.891E+01 -.360E+02 0.219E+02 -.372E-02 -.487E-03 0.285E-02 0.342E+02 0.368E+01 -.236E+03 -.486E+02 -.454E+01 0.278E+03 0.145E+02 0.857E+00 -.416E+02 -.397E-02 -.329E-02 -.436E-02 -.342E+02 0.368E+01 0.236E+03 0.486E+02 -.454E+01 -.278E+03 -.145E+02 0.857E+00 0.416E+02 0.397E-02 -.329E-02 0.436E-02 -.342E+02 -.368E+01 0.236E+03 0.486E+02 0.454E+01 -.278E+03 -.145E+02 -.857E+00 0.416E+02 0.397E-02 0.329E-02 0.436E-02 0.342E+02 -.368E+01 -.236E+03 -.486E+02 0.454E+01 0.278E+03 0.145E+02 -.857E+00 -.416E+02 -.397E-02 0.329E-02 -.436E-02 -.132E+02 -.201E+03 0.106E+03 0.489E+01 0.235E+03 -.123E+03 0.840E+01 -.340E+02 0.175E+02 -.660E-02 0.380E-02 -.602E-02 0.132E+02 -.201E+03 -.106E+03 -.489E+01 0.235E+03 0.123E+03 -.840E+01 -.340E+02 -.175E+02 0.660E-02 0.380E-02 0.602E-02 0.132E+02 0.201E+03 -.106E+03 -.489E+01 -.235E+03 0.123E+03 -.840E+01 0.340E+02 -.175E+02 0.660E-02 -.380E-02 0.602E-02 -.132E+02 0.201E+03 0.106E+03 0.489E+01 -.235E+03 -.123E+03 0.840E+01 0.340E+02 0.175E+02 -.660E-02 -.380E-02 -.602E-02 0.163E+02 0.196E+03 0.108E+03 -.271E+02 -.228E+03 -.126E+03 0.109E+02 0.327E+02 0.176E+02 -.843E-02 0.183E-02 -.688E-02 -.163E+02 0.196E+03 -.108E+03 0.271E+02 -.228E+03 0.126E+03 -.109E+02 0.327E+02 -.176E+02 0.844E-02 0.183E-02 0.688E-02 -.163E+02 -.196E+03 -.108E+03 0.271E+02 0.228E+03 0.126E+03 -.109E+02 -.327E+02 -.176E+02 0.843E-02 -.183E-02 0.688E-02 0.163E+02 -.196E+03 0.108E+03 -.271E+02 0.228E+03 -.126E+03 0.109E+02 -.327E+02 0.176E+02 -.844E-02 -.183E-02 -.688E-02 0.301E+02 -.244E+01 -.218E+03 -.424E+02 0.348E+01 0.257E+03 0.123E+02 -.102E+01 -.387E+02 -.397E-02 -.624E-02 -.355E-02 -.301E+02 -.244E+01 0.218E+03 0.424E+02 0.348E+01 -.257E+03 -.123E+02 -.102E+01 0.387E+02 0.397E-02 -.624E-02 0.355E-02 -.301E+02 0.244E+01 0.218E+03 0.424E+02 -.348E+01 -.257E+03 -.123E+02 0.102E+01 0.387E+02 0.397E-02 0.624E-02 0.355E-02 0.301E+02 0.244E+01 -.218E+03 -.424E+02 -.348E+01 0.257E+03 0.123E+02 0.102E+01 -.387E+02 -.397E-02 0.624E-02 -.355E-02 -.246E+03 -.488E+02 -.106E+02 0.287E+03 0.553E+02 0.143E+02 -.404E+02 -.651E+01 -.375E+01 0.100E-01 -.447E-02 0.325E-02 0.246E+03 -.488E+02 0.106E+02 -.287E+03 0.553E+02 -.143E+02 0.404E+02 -.651E+01 0.375E+01 -.100E-01 -.447E-02 -.325E-02 0.246E+03 0.488E+02 0.106E+02 -.287E+03 -.553E+02 -.143E+02 0.404E+02 0.651E+01 0.375E+01 -.100E-01 0.447E-02 -.325E-02 -.246E+03 0.488E+02 -.106E+02 0.287E+03 -.553E+02 0.143E+02 -.404E+02 0.651E+01 -.375E+01 0.100E-01 0.447E-02 0.325E-02 -.272E+03 0.179E+02 -.501E+00 0.319E+03 -.192E+02 0.127E+01 -.471E+02 0.132E+01 -.802E+00 -.912E-03 -.204E-02 -.151E-02 0.272E+03 0.179E+02 0.501E+00 -.319E+03 -.192E+02 -.127E+01 0.471E+02 0.132E+01 0.802E+00 0.913E-03 -.204E-02 0.151E-02 0.272E+03 -.179E+02 0.501E+00 -.319E+03 0.192E+02 -.127E+01 0.471E+02 -.132E+01 0.802E+00 0.912E-03 0.204E-02 0.151E-02 -.272E+03 -.179E+02 -.501E+00 0.319E+03 0.192E+02 0.127E+01 -.471E+02 -.132E+01 -.802E+00 -.913E-03 0.204E-02 -.151E-02 -.524E+01 -.561E-05 -.116E+03 -.888E+01 -.335E-11 0.827E+02 0.141E+02 0.000E+00 0.328E+02 0.119E-01 -.511E-06 -.301E-02 0.524E+01 0.561E-05 0.116E+03 0.888E+01 0.377E-11 -.827E+02 -.141E+02 0.000E+00 -.328E+02 -.119E-01 0.511E-06 0.301E-02 0.626E+00 0.292E-05 -.108E+03 -.506E+01 0.406E-11 0.749E+02 0.443E+01 0.000E+00 0.329E+02 -.402E-03 -.699E-07 0.308E-02 -.626E+00 -.292E-05 0.108E+03 0.506E+01 0.173E-11 -.749E+02 -.443E+01 0.000E+00 -.329E+02 0.402E-03 0.699E-07 -.308E-02 0.225E+02 0.526E+02 -.169E+00 -.278E+02 -.203E+02 -.951E+01 0.531E+01 -.323E+02 0.972E+01 -.146E-02 0.295E-02 -.127E-02 -.225E+02 0.526E+02 0.169E+00 0.278E+02 -.203E+02 0.951E+01 -.531E+01 -.323E+02 -.972E+01 0.146E-02 0.295E-02 0.127E-02 -.225E+02 -.526E+02 0.169E+00 0.278E+02 0.203E+02 0.951E+01 -.531E+01 0.323E+02 -.972E+01 0.146E-02 -.295E-02 0.127E-02 0.225E+02 -.526E+02 -.169E+00 -.278E+02 0.203E+02 -.951E+01 0.531E+01 0.323E+02 0.972E+01 -.146E-02 -.295E-02 -.127E-02 0.186E+02 -.106E+03 0.148E+03 -.541E+02 0.996E+02 -.166E+03 0.355E+02 0.658E+01 0.178E+02 -.416E-02 0.378E-02 -.301E-02 -.186E+02 -.106E+03 -.148E+03 0.541E+02 0.996E+02 0.166E+03 -.355E+02 0.658E+01 -.178E+02 0.416E-02 0.378E-02 0.301E-02 -.186E+02 0.106E+03 -.148E+03 0.541E+02 -.996E+02 0.166E+03 -.355E+02 -.658E+01 -.178E+02 0.416E-02 -.378E-02 0.301E-02 0.186E+02 0.106E+03 0.148E+03 -.541E+02 -.996E+02 -.166E+03 0.355E+02 -.658E+01 0.178E+02 -.416E-02 -.378E-02 -.301E-02 0.238E+02 0.117E+03 0.805E+02 -.612E+02 -.106E+03 -.784E+02 0.374E+02 -.109E+02 -.207E+01 -.546E-02 -.134E-01 0.133E-01 -.238E+02 0.117E+03 -.805E+02 0.612E+02 -.106E+03 0.784E+02 -.374E+02 -.109E+02 0.207E+01 0.546E-02 -.134E-01 -.133E-01 -.238E+02 -.117E+03 -.805E+02 0.612E+02 0.106E+03 0.784E+02 -.374E+02 0.109E+02 0.207E+01 0.546E-02 0.134E-01 -.133E-01 0.238E+02 -.117E+03 0.805E+02 -.612E+02 0.106E+03 -.784E+02 0.374E+02 0.109E+02 -.207E+01 -.546E-02 0.134E-01 0.133E-01 -.188E+02 0.346E+02 -.286E+02 0.398E+02 -.126E+02 0.414E+02 -.210E+02 -.220E+02 -.128E+02 0.849E-03 -.436E-02 0.338E-02 0.188E+02 0.346E+02 0.286E+02 -.398E+02 -.126E+02 -.414E+02 0.210E+02 -.220E+02 0.128E+02 -.849E-03 -.436E-02 -.338E-02 0.188E+02 -.346E+02 0.286E+02 -.398E+02 0.126E+02 -.414E+02 0.210E+02 0.220E+02 0.128E+02 -.849E-03 0.436E-02 -.338E-02 -.188E+02 -.346E+02 -.286E+02 0.398E+02 0.126E+02 0.414E+02 -.210E+02 0.220E+02 -.128E+02 0.849E-03 0.436E-02 0.338E-02 0.329E+02 0.829E-05 -.499E+02 -.610E+02 -.130E-11 0.270E+02 0.281E+02 0.000E+00 0.228E+02 -.108E-01 0.320E-06 0.125E-01 -.329E+02 -.829E-05 0.499E+02 0.610E+02 0.142E-11 -.270E+02 -.281E+02 0.000E+00 -.228E+02 0.108E-01 -.320E-06 -.125E-01 -.722E+02 0.328E-05 -.363E+02 0.801E+02 0.855E-13 0.378E+02 -.789E+01 0.000E+00 -.145E+01 -.673E-03 -.124E-06 -.443E-04 0.722E+02 -.328E-05 0.363E+02 -.801E+02 -.721E-15 -.378E+02 0.789E+01 0.000E+00 0.145E+01 0.673E-03 0.124E-06 0.443E-04 0.321E+02 -.122E-05 -.913E+02 -.361E+02 -.134E-11 0.988E+02 0.403E+01 0.000E+00 -.744E+01 0.343E-03 0.658E-07 0.751E-03 -.321E+02 0.122E-05 0.913E+02 0.361E+02 0.138E-11 -.988E+02 -.403E+01 0.000E+00 0.744E+01 -.343E-03 -.658E-07 -.751E-03 -.533E+02 0.279E-05 -.381E+02 0.601E+02 0.956E-13 0.410E+02 -.678E+01 0.000E+00 -.278E+01 -.570E-03 -.356E-07 0.559E-03 0.533E+02 -.279E-05 0.381E+02 -.601E+02 0.422E-13 -.410E+02 0.678E+01 0.000E+00 0.278E+01 0.570E-03 0.356E-07 -.559E-03 0.478E+02 0.910E-06 -.892E+02 -.529E+02 -.874E-12 0.960E+02 0.515E+01 0.847E-21 -.668E+01 0.132E-03 0.604E-07 0.200E-03 -.478E+02 -.910E-06 0.892E+02 0.529E+02 0.153E-11 -.960E+02 -.515E+01 -.847E-21 0.668E+01 -.132E-03 -.604E-07 -.200E-03 -.363E+02 0.275E+02 -.480E+02 0.407E+02 -.295E+02 0.532E+02 -.440E+01 0.195E+01 -.511E+01 -.799E-04 0.104E-04 -.235E-03 0.363E+02 0.275E+02 0.480E+02 -.407E+02 -.295E+02 -.532E+02 0.440E+01 0.195E+01 0.511E+01 0.799E-04 0.103E-04 0.236E-03 0.363E+02 -.275E+02 0.480E+02 -.407E+02 0.295E+02 -.532E+02 0.440E+01 -.195E+01 0.511E+01 0.799E-04 -.104E-04 0.235E-03 -.363E+02 -.275E+02 -.480E+02 0.407E+02 0.295E+02 0.532E+02 -.440E+01 -.195E+01 -.511E+01 -.799E-04 -.103E-04 -.236E-03 0.400E+02 0.655E+02 0.199E+02 -.441E+02 -.717E+02 -.218E+02 0.412E+01 0.612E+01 0.190E+01 -.246E-03 0.127E-03 -.524E-03 -.400E+02 0.655E+02 -.199E+02 0.441E+02 -.717E+02 0.218E+02 -.412E+01 0.612E+01 -.190E+01 0.246E-03 0.127E-03 0.524E-03 -.400E+02 -.655E+02 -.199E+02 0.441E+02 0.717E+02 0.218E+02 -.412E+01 -.612E+01 -.190E+01 0.246E-03 -.127E-03 0.524E-03 0.400E+02 -.655E+02 0.199E+02 -.441E+02 0.717E+02 -.218E+02 0.412E+01 -.612E+01 0.190E+01 -.246E-03 -.127E-03 -.524E-03 -.621E+02 -.181E+02 0.465E+02 0.691E+02 0.177E+02 -.502E+02 -.693E+01 0.408E+00 0.367E+01 -.959E-03 0.171E-03 -.283E-03 0.621E+02 -.181E+02 -.465E+02 -.691E+02 0.177E+02 0.502E+02 0.693E+01 0.408E+00 -.367E+01 0.959E-03 0.171E-03 0.283E-03 0.621E+02 0.181E+02 -.465E+02 -.691E+02 -.177E+02 0.502E+02 0.693E+01 -.408E+00 -.367E+01 0.959E-03 -.171E-03 0.283E-03 -.621E+02 0.181E+02 0.465E+02 0.691E+02 -.177E+02 -.502E+02 -.693E+01 -.408E+00 0.367E+01 -.959E-03 -.171E-03 -.283E-03 -.203E+02 -.458E+02 -.242E+02 0.217E+02 0.494E+02 0.310E+02 -.140E+01 -.360E+01 -.684E+01 -.378E-03 0.212E-03 0.396E-04 0.203E+02 -.458E+02 0.242E+02 -.217E+02 0.494E+02 -.310E+02 0.140E+01 -.360E+01 0.684E+01 0.378E-03 0.212E-03 -.396E-04 0.203E+02 0.458E+02 0.242E+02 -.217E+02 -.494E+02 -.310E+02 0.140E+01 0.360E+01 0.684E+01 0.378E-03 -.212E-03 -.396E-04 -.203E+02 0.458E+02 -.242E+02 0.217E+02 -.494E+02 0.310E+02 -.140E+01 0.360E+01 -.684E+01 -.378E-03 -.212E-03 0.396E-04 -.471E+02 0.221E+02 0.644E+02 0.519E+02 -.214E+02 -.712E+02 -.484E+01 -.737E+00 0.677E+01 0.548E-04 -.940E-03 0.113E-03 0.471E+02 0.221E+02 -.644E+02 -.519E+02 -.214E+02 0.712E+02 0.484E+01 -.737E+00 -.677E+01 -.547E-04 -.941E-03 -.113E-03 0.471E+02 -.221E+02 -.644E+02 -.519E+02 0.214E+02 0.712E+02 0.484E+01 0.737E+00 -.677E+01 -.548E-04 0.940E-03 -.113E-03 -.471E+02 -.221E+02 0.644E+02 0.519E+02 0.214E+02 -.712E+02 -.484E+01 0.737E+00 0.677E+01 0.547E-04 0.941E-03 0.113E-03 -.383E+02 0.568E+02 -.236E+02 0.420E+02 -.616E+02 0.292E+02 -.366E+01 0.475E+01 -.559E+01 -.139E-02 0.135E-03 0.107E-03 0.383E+02 0.568E+02 0.236E+02 -.420E+02 -.616E+02 -.292E+02 0.366E+01 0.475E+01 0.559E+01 0.139E-02 0.135E-03 -.107E-03 0.383E+02 -.568E+02 0.236E+02 -.420E+02 0.616E+02 -.292E+02 0.366E+01 -.475E+01 0.559E+01 0.139E-02 -.135E-03 -.107E-03 -.383E+02 -.568E+02 -.236E+02 0.420E+02 0.616E+02 0.292E+02 -.366E+01 -.475E+01 -.559E+01 -.139E-02 -.135E-03 0.107E-03 -.238E+01 0.800E+02 -.358E+01 0.305E+01 -.877E+02 0.304E+01 -.695E+00 0.765E+01 0.528E+00 -.898E-04 -.102E-04 0.349E-03 0.238E+01 0.800E+02 0.358E+01 -.305E+01 -.877E+02 -.304E+01 0.695E+00 0.765E+01 -.528E+00 0.901E-04 -.105E-04 -.349E-03 0.238E+01 -.800E+02 0.358E+01 -.305E+01 0.877E+02 -.304E+01 0.695E+00 -.765E+01 -.528E+00 0.898E-04 0.102E-04 -.349E-03 -.238E+01 -.800E+02 -.358E+01 0.305E+01 0.877E+02 0.304E+01 -.695E+00 -.765E+01 0.528E+00 -.901E-04 0.105E-04 0.349E-03 0.447E+02 -.105E+02 0.214E+02 -.514E+02 0.122E+02 -.252E+02 0.667E+01 -.176E+01 0.383E+01 -.146E-03 -.338E-03 0.335E-03 -.447E+02 -.105E+02 -.214E+02 0.514E+02 0.122E+02 0.252E+02 -.667E+01 -.176E+01 -.383E+01 0.146E-03 -.338E-03 -.335E-03 -.447E+02 0.105E+02 -.214E+02 0.514E+02 -.122E+02 0.252E+02 -.667E+01 0.176E+01 -.383E+01 0.146E-03 0.338E-03 -.335E-03 0.447E+02 0.105E+02 0.214E+02 -.514E+02 -.122E+02 -.252E+02 0.667E+01 0.176E+01 0.383E+01 -.146E-03 0.338E-03 0.335E-03 -.592E+02 -.123E-05 0.159E+02 0.662E+02 -.115E-12 -.183E+02 -.703E+01 0.000E+00 0.244E+01 0.384E-03 0.977E-09 0.441E-03 0.592E+02 0.123E-05 -.159E+02 -.662E+02 0.752E-13 0.183E+02 0.703E+01 0.000E+00 -.244E+01 -.384E-03 -.977E-09 -.441E-03 0.134E+02 0.213E-07 -.792E+02 -.139E+02 -.135E-12 0.874E+02 0.441E+00 0.000E+00 -.809E+01 -.973E-03 -.414E-07 -.365E-03 -.134E+02 -.213E-07 0.792E+02 0.139E+02 0.959E-12 -.874E+02 -.441E+00 0.000E+00 0.809E+01 0.973E-03 0.414E-07 0.365E-03 ----------------------------------------------------------------------------------------------- -.123E-09 -.153E-09 0.437E-09 -.444E-13 -.125E-12 0.199E-12 0.722E-14 -.577E-14 0.302E-13 0.169E-10 0.497E-11 -.887E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37936 0.00000 3.89201 -0.002631 0.000000 0.003091 5.49809 0.00000 5.44066 0.002631 0.000000 -0.003091 2.97573 0.00000 8.77481 0.000063 0.000000 -0.000357 15.90172 0.00000 0.55786 -0.000063 0.000000 0.000357 22.86762 4.95074 7.82150 -0.000717 -0.001879 0.001789 15.74821 4.95074 1.40985 0.000717 -0.001879 -0.001789 5.87903 3.04736 1.46051 0.000717 0.001879 -0.001789 12.99843 3.04736 7.87216 -0.000717 0.001879 0.001789 9.43873 0.00000 4.66634 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50413 3.99905 4.69167 -0.000000 0.000000 0.000000 14.37332 3.99905 4.64101 -0.000000 0.000000 0.000000 19.55770 4.00517 2.20926 -0.006213 -0.007208 0.000528 19.05814 4.00517 7.02210 0.006213 -0.007208 -0.000528 9.18895 3.99293 7.07276 0.006213 0.007208 -0.000528 9.68851 3.99293 2.25991 -0.006213 0.007208 0.000528 21.19560 5.28128 4.76632 -0.001410 0.012267 0.003161 17.42024 5.28128 4.46503 0.001410 0.012267 -0.003161 7.55105 2.71682 4.51569 0.001410 -0.012267 -0.003161 11.32641 2.71682 4.81698 -0.001410 -0.012267 0.003161 16.94533 2.72845 9.22919 0.012394 0.003622 0.005217 21.67050 2.72845 0.00216 -0.012394 0.003622 -0.005217 11.80131 5.26965 0.05282 -0.012394 -0.003622 -0.005217 7.07614 5.26965 9.27985 0.012394 -0.003622 0.005217 3.85782 0.00000 2.55588 0.000602 0.000000 0.008183 15.01964 0.00000 6.77679 -0.000602 0.000000 -0.008183 2.23407 0.00000 5.72858 -0.002604 0.000000 0.009622 16.64339 0.00000 3.60409 0.002604 0.000000 -0.009622 23.23733 6.21351 1.15974 0.003098 0.003265 0.002127 15.37851 6.21351 8.07162 -0.003098 0.003265 -0.002127 5.50932 1.78459 8.12227 -0.003098 -0.003265 -0.002127 13.36814 1.78459 1.21040 0.003098 -0.003265 0.002127 20.33823 3.85128 8.58313 -0.006159 0.010604 -0.009131 18.27761 3.85128 0.64823 0.006159 0.010604 0.009131 8.40842 4.14682 0.69889 0.006159 -0.010604 0.009131 10.46904 4.14682 8.63379 -0.006159 -0.010604 -0.009131 20.78085 4.15484 3.89784 0.015588 0.015283 0.000608 17.83499 4.15484 5.33352 -0.015588 0.015283 -0.000608 7.96580 3.84325 5.38417 -0.015588 -0.015283 -0.000608 10.91166 3.84325 3.94850 0.015588 -0.015283 0.000608 20.61509 5.12130 6.11226 0.023372 0.007376 -0.008541 18.00074 5.12130 3.11909 -0.023372 0.007376 0.008541 8.13155 2.87680 3.16975 -0.023372 -0.007376 0.008541 10.74590 2.87680 6.16292 0.023372 -0.007376 -0.008541 20.75259 6.58070 4.15182 0.018412 -0.026591 0.003939 17.86325 6.58070 5.07953 -0.018412 -0.026591 -0.003939 7.99406 1.41739 5.13019 -0.018412 0.026591 -0.003939 10.88340 1.41739 4.20248 0.018412 0.026591 0.003939 20.29350 1.43723 8.86073 -0.006498 -0.020277 -0.010320 18.32233 1.43723 0.37062 0.006498 -0.020277 0.010320 8.45315 6.56087 0.42128 0.006498 0.020277 0.010320 10.42431 6.56087 8.91139 -0.006498 0.020277 -0.010320 21.14069 2.92445 1.38544 -0.011891 0.004777 0.018645 17.47514 2.92445 7.84592 0.011891 0.004777 -0.018645 7.60595 5.07364 7.89658 0.011891 -0.004777 -0.018645 11.27150 5.07364 1.43610 -0.011891 -0.004777 0.018645 22.68310 5.35276 4.86636 -0.060650 -0.002212 0.000940 15.93273 5.35276 4.36499 0.060650 -0.002212 -0.000940 6.06354 2.64534 4.41565 0.060650 0.002212 -0.000940 12.81391 2.64534 4.91702 -0.060650 0.002212 0.000940 3.40203 2.68284 0.11815 0.026377 0.001577 -0.001631 15.47542 2.68284 9.21452 -0.026377 0.001577 0.001631 25.34461 5.31525 9.16386 -0.026377 -0.001577 0.001631 13.27122 5.31525 0.06749 0.026377 -0.001577 -0.001631 0.69946 0.00000 1.96131 -0.058641 0.000000 -0.009829 18.17800 0.00000 7.37137 0.058641 0.000000 0.009829 9.97327 0.00000 6.62177 -0.003084 0.000000 -0.001290 8.90418 0.00000 2.71091 0.003084 0.000000 0.001290 3.60720 2.74718 6.08129 -0.002656 -0.004485 -0.000677 15.27026 2.74718 3.25138 0.002656 -0.004485 0.000677 25.13945 5.25091 3.20072 0.002656 0.004485 0.000677 13.47639 5.25091 6.03063 -0.002656 0.004485 -0.000677 20.26149 5.81989 1.52208 -0.010828 -0.003284 -0.010418 18.35434 5.81989 7.70927 0.010828 -0.003284 0.010418 8.48515 2.17821 7.75993 0.010828 0.003284 0.010418 10.39230 2.17821 1.57274 -0.010828 0.003284 -0.010418 19.74828 2.26003 6.12677 -0.011953 0.014807 -0.009496 18.86755 2.26003 3.10458 0.011953 0.014807 0.009496 8.99836 5.73806 3.15524 0.011953 -0.014807 0.009496 9.87910 5.73806 6.17743 -0.011953 -0.014807 -0.009496 3.59138 2.98372 3.17293 0.008820 0.015060 0.009713 15.28607 2.98372 6.15974 -0.008820 0.015060 -0.009713 25.15526 5.01438 6.10908 -0.008820 -0.015060 -0.009713 13.46057 5.01438 3.12227 0.008820 -0.015060 0.009713 12.24629 0.00000 7.88564 0.000064 0.000000 0.009721 6.63116 0.00000 1.44703 -0.000064 0.000000 -0.009721 1.66269 0.00000 2.15608 0.035719 0.000000 0.016298 17.21477 0.00000 7.17659 -0.035719 0.000000 -0.016298 0.24765 0.00000 2.82157 0.002480 0.000000 -0.003215 18.62981 0.00000 6.51111 -0.002480 0.000000 0.003215 10.89240 0.00000 7.01456 0.011549 0.000000 0.007690 7.98505 0.00000 2.31811 -0.011549 0.000000 -0.007690 9.38406 0.00000 7.39444 0.000593 0.000000 0.005339 9.49340 0.00000 1.93823 -0.000593 0.000000 -0.005339 4.23361 2.44527 6.80904 -0.000321 -0.001856 -0.002568 14.64385 2.44527 2.52363 0.000321 -0.001856 0.002568 24.51304 5.55283 2.47297 0.000321 0.001856 0.002568 14.10280 5.55283 6.75838 -0.000321 0.001856 -0.002568 3.08333 1.93854 5.84237 0.007635 0.010085 0.007055 15.79413 1.93854 3.49030 -0.007635 0.010085 -0.007055 25.66332 6.05956 3.43964 -0.007635 -0.010085 -0.007055 12.95251 6.05956 5.79171 0.007635 -0.010085 0.007055 21.14502 5.77176 1.08138 0.003736 0.002017 0.005518 17.47081 5.77176 8.14997 -0.003736 0.002017 -0.005518 7.60162 2.22634 8.20063 -0.003736 -0.002017 -0.005518 11.27583 2.22634 1.13204 0.003736 -0.002017 0.005518 20.45973 6.26868 2.38021 0.008796 0.004260 0.008217 18.15611 6.26868 6.85114 -0.008796 0.004260 -0.008217 8.28692 1.72942 6.90180 -0.008796 -0.004260 -0.008217 10.59054 1.72942 2.43087 0.008796 -0.004260 0.008217 20.33371 2.33817 5.34924 -0.000865 0.012010 -0.008390 18.28213 2.33817 3.88211 0.000865 0.012010 0.008390 8.41294 5.65993 3.93277 0.000865 -0.012010 0.008390 10.46452 5.65993 5.39990 -0.000865 -0.012010 -0.008390 20.20783 1.69198 6.78142 0.020086 -0.011714 -0.002980 18.40801 1.69198 2.44993 -0.020086 -0.011714 0.002980 8.53882 6.30611 2.50059 -0.020086 0.011714 0.002980 10.33864 6.30611 6.83208 0.020086 0.011714 -0.002980 3.67287 2.00003 3.09891 -0.002923 -0.003021 -0.003225 15.20458 2.00003 6.23376 0.002923 -0.003021 0.003225 25.07377 5.99807 6.18310 0.002923 0.003021 0.003225 13.54206 5.99807 3.04825 -0.002923 0.003021 -0.003225 22.49219 3.19139 2.58870 -0.001143 -0.005624 -0.001482 16.12365 3.19139 6.64265 0.001143 -0.005624 0.001482 6.25446 4.80671 6.69331 0.001143 0.005624 0.001482 12.62300 4.80671 2.63936 -0.001143 0.005624 -0.001482 13.19443 0.00000 7.58881 0.002812 0.000000 -0.003026 5.68302 0.00000 1.74386 -0.002812 0.000000 0.003026 12.22030 0.00000 8.86742 0.006204 0.000000 -0.017508 6.65716 0.00000 0.46526 -0.006204 0.000000 0.017508 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2242406426 eV energy without entropy= -689.2242406426 energy(sigma->0) = -689.22424064 d Force = 0.4108032E-03[ 0.386E-03, 0.436E-03] d Energy = 0.4163119E-03-0.551E-05 d Force =-0.4932169E+00[-0.493E+00,-0.493E+00] d Ewald =-0.7920849E+00 0.299E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000416 1 .order -0.000418 -0.000443 -0.000393 (g-gl).g = 0.343E-02 g.g = 0.345E-02 gl.gl = 0.216E-02 g(Force) = 0.342E-02 g(Stress)= 0.300E-04 ortho = 0.245E-04 gamma = 1.58948 trial = 0.12712 opt step = 0.50849 (harmonic = 1.11070) maximal distance =0.00552711 next E = -689.225761 (d E = -0.00194) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2529465E-02 (-0.4353953E-01) number of electron 559.9999956 magnetization augmentation part 35.1164073 magnetization free energy = -0.676526473471E+03 energy without entropy= -0.676526473471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7234930E-03 (-0.9291508E-03) number of electron 559.9999956 magnetization augmentation part 35.1126212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9004 0.9004 free energy = -0.676527196964E+03 energy without entropy= -0.676527196964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4075636E-04 (-0.2582289E-04) number of electron 559.9999956 magnetization augmentation part 35.1121546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3867 1.0638 1.7097 free energy = -0.676527156208E+03 energy without entropy= -0.676527156208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6156741E-05 (-0.1529419E-04) number of electron 559.9999956 magnetization augmentation part 35.1127332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3398 2.2456 0.8869 0.8869 free energy = -0.676527150051E+03 energy without entropy= -0.676527150051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.6910705E-07 (-0.2269101E-05) number of electron 559.9999956 magnetization augmentation part 35.1127332 magnetization free energy = -0.676527150120E+03 energy without entropy= -0.676527150120E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2787 2 -35.2787 3 -34.8979 4 -34.8979 5 -34.8092 6 -34.8092 7 -34.8092 8 -34.8092 9 -38.9069 10 -38.9325 11 -38.8460 12 -38.8460 13 -38.8343 14 -38.8343 15 -38.8343 16 -38.8343 17 -95.0293 18 -95.0293 19 -95.0293 20 -95.0293 21 -94.6793 22 -94.6793 23 -94.6793 24 -94.6793 25 -93.7621 26 -93.7621 27 -93.2298 28 -93.2298 29 -93.0973 30 -93.0973 31 -93.0973 32 -93.0973 33 -74.2649 34 -74.2649 35 -74.2649 36 -74.2649 37 -74.5557 38 -74.5557 39 -74.5557 40 -74.5557 41 -74.5020 42 -74.5020 43 -74.5020 44 -74.5020 45 -74.7086 46 -74.7086 47 -74.7086 48 -74.7086 49 -74.3874 50 -74.3874 51 -74.3874 52 -74.3874 53 -74.3572 54 -74.3572 55 -74.3572 56 -74.3572 57 -74.6094 58 -74.6094 59 -74.6094 60 -74.6094 61 -74.0155 62 -74.0155 63 -74.0155 64 -74.0155 65 -75.0203 66 -75.0203 67 -74.7028 68 -74.7028 69 -74.9445 70 -74.9445 71 -74.9445 72 -74.9445 73 -74.6940 74 -74.6940 75 -74.6940 76 -74.6940 77 -75.2751 78 -75.2751 79 -75.2751 80 -75.2751 81 -74.9345 82 -74.9345 83 -74.9345 84 -74.9345 85 -74.9368 86 -74.9368 87 -38.5252 88 -38.5252 89 -38.9471 90 -38.9471 91 -37.8430 92 -37.8430 93 -38.7816 94 -38.7816 95 -38.0789 96 -38.0789 97 -38.0789 98 -38.0789 99 -38.4086 100 -38.4087 101 -38.4086 102 -38.4087 103 -38.0891 104 -38.0891 105 -38.0891 106 -38.0891 107 -38.3138 108 -38.3138 109 -38.3138 110 -38.3138 111 -38.9470 112 -38.9470 113 -38.9470 114 -38.9470 115 -38.8012 116 -38.8012 117 -38.8012 118 -38.8012 119 -38.4282 120 -38.4282 121 -38.4282 122 -38.4282 123 -38.2301 124 -38.2301 125 -38.2301 126 -38.2301 127 -38.4224 128 -38.4224 129 -38.5810 130 -38.5810 E-fermi : -0.0503 XC(G=0): -8.6649 alpha+bet : -7.9133 Fermi energy: -0.0503396856 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0026 2.00000 2 -28.0026 2.00000 3 -27.6413 2.00000 4 -27.6412 2.00000 5 -27.5473 2.00000 6 -27.5472 2.00000 7 -27.5409 2.00000 8 -27.5408 2.00000 9 -23.4758 2.00000 10 -23.4662 2.00000 11 -23.4063 2.00000 12 -23.4030 2.00000 13 -23.1154 2.00000 14 -23.1099 2.00000 15 -23.0565 2.00000 16 -23.0517 2.00000 17 -20.0296 2.00000 18 -20.0011 2.00000 19 -19.9551 2.00000 20 -19.9211 2.00000 21 -19.7912 2.00000 22 -19.7698 2.00000 23 -19.7338 2.00000 24 -19.7309 2.00000 25 -19.6932 2.00000 26 -19.6669 2.00000 27 -19.6279 2.00000 28 -19.6250 2.00000 29 -19.5618 2.00000 30 -19.5551 2.00000 31 -19.5448 2.00000 32 -19.5363 2.00000 33 -19.5326 2.00000 34 -19.4983 2.00000 35 -19.4974 2.00000 36 -19.4869 2.00000 37 -19.3149 2.00000 38 -19.2837 2.00000 39 -19.2377 2.00000 40 -19.2352 2.00000 41 -19.2280 2.00000 42 -19.2201 2.00000 43 -19.1907 2.00000 44 -19.1877 2.00000 45 -19.1826 2.00000 46 -19.1761 2.00000 47 -19.1211 2.00000 48 -19.1142 2.00000 49 -19.0914 2.00000 50 -19.0561 2.00000 51 -18.9582 2.00000 52 -18.9217 2.00000 53 -18.9174 2.00000 54 -18.9113 2.00000 55 -18.8723 2.00000 56 -18.8562 2.00000 57 -18.8559 2.00000 58 -18.8530 2.00000 59 -18.8136 2.00000 60 -18.7948 2.00000 61 -18.7582 2.00000 62 -18.7359 2.00000 63 -13.4392 2.00000 64 -13.4378 2.00000 65 -12.8786 2.00000 66 -12.8726 2.00000 67 -12.8222 2.00000 68 -12.8188 2.00000 69 -12.7359 2.00000 70 -12.7335 2.00000 71 -11.5150 2.00000 72 -11.5149 2.00000 73 -11.5080 2.00000 74 -11.5057 2.00000 75 -11.4763 2.00000 76 -11.4763 2.00000 77 -11.1815 2.00000 78 -11.1764 2.00000 79 -11.1557 2.00000 80 -11.1503 2.00000 81 -11.1494 2.00000 82 -11.1451 2.00000 83 -11.1256 2.00000 84 -11.1221 2.00000 85 -11.0967 2.00000 86 -11.0931 2.00000 87 -11.0680 2.00000 88 -11.0638 2.00000 89 -11.0443 2.00000 90 -11.0399 2.00000 91 -11.0381 2.00000 92 -11.0379 2.00000 93 -11.0284 2.00000 94 -11.0264 2.00000 95 -9.4977 2.00000 96 -9.3198 2.00000 97 -9.2887 2.00000 98 -9.1131 2.00000 99 -9.0528 2.00000 100 -8.8119 2.00000 101 -8.8065 2.00000 102 -8.6603 2.00000 103 -8.1010 2.00000 104 -7.9509 2.00000 105 -7.8596 2.00000 106 -7.7206 2.00000 107 -7.6968 2.00000 108 -7.6882 2.00000 109 -7.6585 2.00000 110 -7.6242 2.00000 111 -7.5948 2.00000 112 -7.5264 2.00000 113 -7.4830 2.00000 114 -7.4648 2.00000 115 -7.4478 2.00000 116 -7.4358 2.00000 117 -7.4099 2.00000 118 -7.3441 2.00000 119 -7.3362 2.00000 120 -7.3056 2.00000 121 -7.2610 2.00000 122 -7.1884 2.00000 123 -7.1762 2.00000 124 -7.0718 2.00000 125 -7.0319 2.00000 126 -6.9762 2.00000 127 -6.9696 2.00000 128 -6.8552 2.00000 129 -6.7953 2.00000 130 -6.7430 2.00000 131 -6.6550 2.00000 132 -6.6521 2.00000 133 -6.6409 2.00000 134 -6.5988 2.00000 135 -6.5698 2.00000 136 -6.5304 2.00000 137 -6.3773 2.00000 138 -6.3769 2.00000 139 -6.3321 2.00000 140 -6.2434 2.00000 141 -6.2184 2.00000 142 -6.1944 2.00000 143 -6.0987 2.00000 144 -6.0886 2.00000 145 -5.9343 2.00000 146 -5.9335 2.00000 147 -5.7456 2.00000 148 -5.7032 2.00000 149 -5.3581 2.00000 150 -5.3186 2.00000 151 -5.1876 2.00000 152 -5.1677 2.00000 153 -4.9451 2.00000 154 -4.8650 2.00000 155 -4.8623 2.00000 156 -4.8466 2.00000 157 -4.7721 2.00000 158 -4.6939 2.00000 159 -4.6501 2.00000 160 -4.5960 2.00000 161 -4.5896 2.00000 162 -4.5456 2.00000 163 -4.4486 2.00000 164 -4.4376 2.00000 165 -4.3382 2.00000 166 -4.3040 2.00000 167 -4.1438 2.00000 168 -4.1294 2.00000 169 -3.8341 2.00000 170 -3.7559 2.00000 171 -3.7423 2.00000 172 -3.7156 2.00000 173 -3.6554 2.00000 174 -3.6144 2.00000 175 -3.5444 2.00000 176 -3.4998 2.00000 177 -3.4880 2.00000 178 -3.4516 2.00000 179 -3.4270 2.00000 180 -3.3641 2.00000 181 -3.2757 2.00000 182 -3.2706 2.00000 183 -3.2410 2.00000 184 -3.2303 2.00000 185 -3.2187 2.00000 186 -3.1944 2.00000 187 -3.1882 2.00000 188 -3.1492 2.00000 189 -3.1311 2.00000 190 -3.1018 2.00000 191 -3.0772 2.00000 192 -3.0004 2.00000 193 -2.9860 2.00000 194 -2.9820 2.00000 195 -2.9114 2.00000 196 -2.8671 2.00000 197 -2.8354 2.00000 198 -2.8284 2.00000 199 -2.8224 2.00000 200 -2.7585 2.00000 201 -2.7462 2.00000 202 -2.6948 2.00000 203 -2.5811 2.00000 204 -2.5669 2.00000 205 -2.5563 2.00000 206 -2.5248 2.00000 207 -2.5210 2.00000 208 -2.5009 2.00000 209 -2.4019 2.00000 210 -2.3803 2.00000 211 -2.3293 2.00000 212 -2.3048 2.00000 213 -2.2719 2.00000 214 -2.2472 2.00000 215 -2.2333 2.00000 216 -2.2305 2.00000 217 -2.1563 2.00000 218 -2.1311 2.00000 219 -2.0841 2.00000 220 -2.0177 2.00000 221 -1.9648 2.00000 222 -1.9577 2.00000 223 -1.9119 2.00000 224 -1.7760 2.00000 225 -1.7748 2.00000 226 -1.7532 2.00000 227 -1.7429 2.00000 228 -1.7056 2.00000 229 -1.5959 2.00000 230 -1.5836 2.00000 231 -1.5573 2.00000 232 -1.5466 2.00000 233 -1.5105 2.00000 234 -1.4988 2.00000 235 -1.4130 2.00000 236 -1.3909 2.00000 237 -1.3435 2.00000 238 -1.2875 2.00000 239 -1.2753 2.00000 240 -1.2382 2.00000 241 -1.2213 2.00000 242 -1.2035 2.00000 243 -1.2002 2.00000 244 -1.1983 2.00000 245 -1.1513 2.00000 246 -1.1041 2.00000 247 -1.1014 2.00000 248 -1.0753 2.00000 249 -1.0673 2.00000 250 -1.0583 2.00000 251 -1.0496 2.00000 252 -0.9826 2.00000 253 -0.9822 2.00000 254 -0.9602 2.00000 255 -0.9497 2.00000 256 -0.9266 2.00000 257 -0.9186 2.00000 258 -0.8913 2.00000 259 -0.8814 2.00000 260 -0.8714 2.00000 261 -0.8582 2.00000 262 -0.8571 2.00000 263 -0.8471 2.00000 264 -0.8281 2.00000 265 -0.8167 2.00000 266 -0.8131 2.00000 267 -0.7491 2.00000 268 -0.7309 2.00000 269 -0.7139 2.00000 270 -0.7080 2.00000 271 -0.6652 2.00000 272 -0.6527 2.00000 273 -0.6517 2.00000 274 -0.6462 2.00000 275 -0.5732 2.00000 276 -0.5561 2.00000 277 -0.5372 2.00000 278 -0.5328 2.00000 279 -0.3688 2.00000 280 -0.3518 2.00000 281 4.6492 0.00000 282 5.7776 0.00000 283 5.9976 0.00000 284 6.2819 0.00000 285 6.3938 0.00000 286 6.5890 0.00000 287 6.6230 0.00000 288 6.7166 0.00000 289 6.8792 0.00000 290 6.9244 0.00000 291 7.0798 0.00000 292 7.1394 0.00000 293 7.1406 0.00000 294 7.2146 0.00000 295 7.3144 0.00000 296 7.3168 0.00000 297 7.3737 0.00000 298 7.4039 0.00000 299 7.6178 0.00000 300 7.6658 0.00000 301 7.6679 0.00000 302 7.6945 0.00000 303 7.7686 0.00000 304 7.7795 0.00000 305 7.7842 0.00000 306 7.8114 0.00000 307 7.8229 0.00000 308 7.8989 0.00000 309 7.9320 0.00000 310 7.9863 0.00000 311 8.0128 0.00000 312 8.0165 0.00000 313 8.0214 0.00000 314 8.0761 0.00000 315 8.1321 0.00000 316 8.1396 0.00000 317 8.1462 0.00000 318 8.1719 0.00000 319 8.2129 0.00000 320 8.2626 0.00000 321 8.2741 0.00000 322 8.2808 0.00000 323 8.3312 0.00000 324 8.4225 0.00000 325 8.4261 0.00000 326 8.4270 0.00000 327 8.4638 0.00000 328 8.4906 0.00000 329 8.5209 0.00000 330 8.6037 0.00000 331 8.6604 0.00000 332 8.6780 0.00000 333 8.6827 0.00000 334 8.6876 0.00000 335 8.7417 0.00000 336 8.7645 0.00000 337 8.7967 0.00000 338 8.7970 0.00000 339 8.9221 0.00000 340 8.9329 0.00000 341 8.9374 0.00000 342 8.9584 0.00000 343 8.9807 0.00000 344 9.0036 0.00000 345 9.0385 0.00000 346 9.0581 0.00000 347 9.1186 0.00000 348 9.1624 0.00000 349 9.1735 0.00000 350 9.1974 0.00000 351 9.2272 0.00000 352 9.2618 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0026 2.00000 2 -28.0026 2.00000 3 -27.6413 2.00000 4 -27.6413 2.00000 5 -27.5473 2.00000 6 -27.5472 2.00000 7 -27.5409 2.00000 8 -27.5409 2.00000 9 -23.4750 2.00000 10 -23.4670 2.00000 11 -23.4071 2.00000 12 -23.4022 2.00000 13 -23.1159 2.00000 14 -23.1094 2.00000 15 -23.0559 2.00000 16 -23.0523 2.00000 17 -20.0294 2.00000 18 -20.0014 2.00000 19 -19.9546 2.00000 20 -19.9218 2.00000 21 -19.7893 2.00000 22 -19.7692 2.00000 23 -19.7343 2.00000 24 -19.7327 2.00000 25 -19.6933 2.00000 26 -19.6653 2.00000 27 -19.6280 2.00000 28 -19.6275 2.00000 29 -19.5600 2.00000 30 -19.5569 2.00000 31 -19.5491 2.00000 32 -19.5345 2.00000 33 -19.5291 2.00000 34 -19.5009 2.00000 35 -19.4916 2.00000 36 -19.4900 2.00000 37 -19.3121 2.00000 38 -19.2863 2.00000 39 -19.2413 2.00000 40 -19.2319 2.00000 41 -19.2283 2.00000 42 -19.2229 2.00000 43 -19.1919 2.00000 44 -19.1875 2.00000 45 -19.1813 2.00000 46 -19.1743 2.00000 47 -19.1205 2.00000 48 -19.1154 2.00000 49 -19.0843 2.00000 50 -19.0617 2.00000 51 -18.9579 2.00000 52 -18.9217 2.00000 53 -18.9181 2.00000 54 -18.9115 2.00000 55 -18.8728 2.00000 56 -18.8553 2.00000 57 -18.8552 2.00000 58 -18.8531 2.00000 59 -18.8136 2.00000 60 -18.7948 2.00000 61 -18.7584 2.00000 62 -18.7360 2.00000 63 -13.4385 2.00000 64 -13.4384 2.00000 65 -12.8760 2.00000 66 -12.8753 2.00000 67 -12.8208 2.00000 68 -12.8202 2.00000 69 -12.7348 2.00000 70 -12.7342 2.00000 71 -11.5153 2.00000 72 -11.5148 2.00000 73 -11.5072 2.00000 74 -11.5064 2.00000 75 -11.4764 2.00000 76 -11.4762 2.00000 77 -11.1793 2.00000 78 -11.1791 2.00000 79 -11.1557 2.00000 80 -11.1555 2.00000 81 -11.1438 2.00000 82 -11.1437 2.00000 83 -11.1252 2.00000 84 -11.1249 2.00000 85 -11.0945 2.00000 86 -11.0945 2.00000 87 -11.0658 2.00000 88 -11.0658 2.00000 89 -11.0426 2.00000 90 -11.0422 2.00000 91 -11.0382 2.00000 92 -11.0380 2.00000 93 -11.0273 2.00000 94 -11.0273 2.00000 95 -9.4892 2.00000 96 -9.3393 2.00000 97 -9.2765 2.00000 98 -9.1409 2.00000 99 -9.0011 2.00000 100 -8.8627 2.00000 101 -8.7807 2.00000 102 -8.6622 2.00000 103 -8.0872 2.00000 104 -7.9757 2.00000 105 -7.8617 2.00000 106 -7.7076 2.00000 107 -7.6975 2.00000 108 -7.6857 2.00000 109 -7.6493 2.00000 110 -7.6414 2.00000 111 -7.5650 2.00000 112 -7.5535 2.00000 113 -7.4893 2.00000 114 -7.4472 2.00000 115 -7.4352 2.00000 116 -7.4323 2.00000 117 -7.3836 2.00000 118 -7.3755 2.00000 119 -7.3260 2.00000 120 -7.3168 2.00000 121 -7.2500 2.00000 122 -7.1917 2.00000 123 -7.1606 2.00000 124 -7.0933 2.00000 125 -7.0208 2.00000 126 -6.9929 2.00000 127 -6.9779 2.00000 128 -6.9377 2.00000 129 -6.7471 2.00000 130 -6.7176 2.00000 131 -6.6805 2.00000 132 -6.6500 2.00000 133 -6.6155 2.00000 134 -6.5744 2.00000 135 -6.5648 2.00000 136 -6.5286 2.00000 137 -6.4245 2.00000 138 -6.3486 2.00000 139 -6.3420 2.00000 140 -6.2361 2.00000 141 -6.2292 2.00000 142 -6.1955 2.00000 143 -6.0935 2.00000 144 -6.0909 2.00000 145 -5.9423 2.00000 146 -5.9239 2.00000 147 -5.7364 2.00000 148 -5.7125 2.00000 149 -5.3470 2.00000 150 -5.3253 2.00000 151 -5.2109 2.00000 152 -5.1638 2.00000 153 -4.9150 2.00000 154 -4.8992 2.00000 155 -4.8447 2.00000 156 -4.8016 2.00000 157 -4.7649 2.00000 158 -4.7344 2.00000 159 -4.6188 2.00000 160 -4.6016 2.00000 161 -4.5877 2.00000 162 -4.5708 2.00000 163 -4.4450 2.00000 164 -4.4354 2.00000 165 -4.3324 2.00000 166 -4.3289 2.00000 167 -4.1525 2.00000 168 -4.1244 2.00000 169 -3.8447 2.00000 170 -3.7700 2.00000 171 -3.7225 2.00000 172 -3.7112 2.00000 173 -3.6469 2.00000 174 -3.6210 2.00000 175 -3.5627 2.00000 176 -3.5263 2.00000 177 -3.4673 2.00000 178 -3.4593 2.00000 179 -3.4184 2.00000 180 -3.3838 2.00000 181 -3.2744 2.00000 182 -3.2478 2.00000 183 -3.2359 2.00000 184 -3.2237 2.00000 185 -3.1978 2.00000 186 -3.1835 2.00000 187 -3.1732 2.00000 188 -3.1718 2.00000 189 -3.1374 2.00000 190 -3.1005 2.00000 191 -3.0789 2.00000 192 -2.9975 2.00000 193 -2.9903 2.00000 194 -2.9619 2.00000 195 -2.9296 2.00000 196 -2.8895 2.00000 197 -2.8754 2.00000 198 -2.8253 2.00000 199 -2.7966 2.00000 200 -2.7385 2.00000 201 -2.7188 2.00000 202 -2.7065 2.00000 203 -2.5720 2.00000 204 -2.5606 2.00000 205 -2.5467 2.00000 206 -2.5322 2.00000 207 -2.5228 2.00000 208 -2.5068 2.00000 209 -2.4133 2.00000 210 -2.3755 2.00000 211 -2.3160 2.00000 212 -2.3138 2.00000 213 -2.2695 2.00000 214 -2.2565 2.00000 215 -2.2181 2.00000 216 -2.2136 2.00000 217 -2.1624 2.00000 218 -2.1375 2.00000 219 -2.1227 2.00000 220 -2.0032 2.00000 221 -1.9741 2.00000 222 -1.9521 2.00000 223 -1.9007 2.00000 224 -1.7859 2.00000 225 -1.7822 2.00000 226 -1.7502 2.00000 227 -1.7323 2.00000 228 -1.7218 2.00000 229 -1.5918 2.00000 230 -1.5890 2.00000 231 -1.5430 2.00000 232 -1.5382 2.00000 233 -1.5215 2.00000 234 -1.4679 2.00000 235 -1.4145 2.00000 236 -1.4046 2.00000 237 -1.3433 2.00000 238 -1.2929 2.00000 239 -1.2836 2.00000 240 -1.2299 2.00000 241 -1.2287 2.00000 242 -1.2061 2.00000 243 -1.1938 2.00000 244 -1.1796 2.00000 245 -1.1473 2.00000 246 -1.1236 2.00000 247 -1.1039 2.00000 248 -1.0976 2.00000 249 -1.0641 2.00000 250 -1.0366 2.00000 251 -1.0272 2.00000 252 -1.0195 2.00000 253 -0.9915 2.00000 254 -0.9665 2.00000 255 -0.9415 2.00000 256 -0.9287 2.00000 257 -0.9264 2.00000 258 -0.9001 2.00000 259 -0.8996 2.00000 260 -0.8712 2.00000 261 -0.8681 2.00000 262 -0.8268 2.00000 263 -0.8241 2.00000 264 -0.8064 2.00000 265 -0.7970 2.00000 266 -0.7845 2.00000 267 -0.7740 2.00000 268 -0.7363 2.00000 269 -0.7246 2.00000 270 -0.7218 2.00000 271 -0.6817 2.00000 272 -0.6560 2.00000 273 -0.6547 2.00000 274 -0.6435 2.00000 275 -0.5768 2.00000 276 -0.5652 2.00000 277 -0.5605 2.00000 278 -0.4766 2.00000 279 -0.3776 2.00000 280 -0.3648 2.00000 281 4.9975 0.00000 282 5.1745 0.00000 283 6.1001 0.00000 284 6.1794 0.00000 285 6.4136 0.00000 286 6.5950 0.00000 287 6.6374 0.00000 288 6.7846 0.00000 289 6.9313 0.00000 290 7.0464 0.00000 291 7.1051 0.00000 292 7.1943 0.00000 293 7.2726 0.00000 294 7.2867 0.00000 295 7.3171 0.00000 296 7.3647 0.00000 297 7.3860 0.00000 298 7.4892 0.00000 299 7.5579 0.00000 300 7.5626 0.00000 301 7.6248 0.00000 302 7.6367 0.00000 303 7.7122 0.00000 304 7.7657 0.00000 305 7.7699 0.00000 306 7.8047 0.00000 307 7.8819 0.00000 308 7.9063 0.00000 309 7.9095 0.00000 310 7.9446 0.00000 311 7.9691 0.00000 312 7.9980 0.00000 313 8.0257 0.00000 314 8.0407 0.00000 315 8.0896 0.00000 316 8.0914 0.00000 317 8.1378 0.00000 318 8.1880 0.00000 319 8.2157 0.00000 320 8.2505 0.00000 321 8.2981 0.00000 322 8.3077 0.00000 323 8.3511 0.00000 324 8.3933 0.00000 325 8.4424 0.00000 326 8.4464 0.00000 327 8.4765 0.00000 328 8.4835 0.00000 329 8.5226 0.00000 330 8.5367 0.00000 331 8.5810 0.00000 332 8.6363 0.00000 333 8.6503 0.00000 334 8.7173 0.00000 335 8.7308 0.00000 336 8.8041 0.00000 337 8.8048 0.00000 338 8.8433 0.00000 339 8.8689 0.00000 340 8.9415 0.00000 341 8.9490 0.00000 342 8.9753 0.00000 343 8.9765 0.00000 344 9.0103 0.00000 345 9.0290 0.00000 346 9.0339 0.00000 347 9.1356 0.00000 348 9.1735 0.00000 349 9.1958 0.00000 350 9.2074 0.00000 351 9.2231 0.00000 352 9.2676 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0026 2.00000 2 -28.0026 2.00000 3 -27.6413 2.00000 4 -27.6413 2.00000 5 -27.5473 2.00000 6 -27.5472 2.00000 7 -27.5409 2.00000 8 -27.5408 2.00000 9 -23.4742 2.00000 10 -23.4678 2.00000 11 -23.4080 2.00000 12 -23.4013 2.00000 13 -23.1165 2.00000 14 -23.1089 2.00000 15 -23.0554 2.00000 16 -23.0529 2.00000 17 -20.0300 2.00000 18 -20.0007 2.00000 19 -19.9548 2.00000 20 -19.9216 2.00000 21 -19.7876 2.00000 22 -19.7693 2.00000 23 -19.7359 2.00000 24 -19.7331 2.00000 25 -19.6937 2.00000 26 -19.6639 2.00000 27 -19.6298 2.00000 28 -19.6283 2.00000 29 -19.5582 2.00000 30 -19.5559 2.00000 31 -19.5551 2.00000 32 -19.5335 2.00000 33 -19.5248 2.00000 34 -19.5034 2.00000 35 -19.4919 2.00000 36 -19.4886 2.00000 37 -19.3081 2.00000 38 -19.2887 2.00000 39 -19.2464 2.00000 40 -19.2329 2.00000 41 -19.2247 2.00000 42 -19.2247 2.00000 43 -19.1944 2.00000 44 -19.1832 2.00000 45 -19.1813 2.00000 46 -19.1747 2.00000 47 -19.1257 2.00000 48 -19.1069 2.00000 49 -19.0800 2.00000 50 -19.0684 2.00000 51 -18.9582 2.00000 52 -18.9209 2.00000 53 -18.9184 2.00000 54 -18.9124 2.00000 55 -18.8733 2.00000 56 -18.8547 2.00000 57 -18.8541 2.00000 58 -18.8539 2.00000 59 -18.8136 2.00000 60 -18.7948 2.00000 61 -18.7586 2.00000 62 -18.7360 2.00000 63 -13.4393 2.00000 64 -13.4377 2.00000 65 -12.8783 2.00000 66 -12.8731 2.00000 67 -12.8215 2.00000 68 -12.8191 2.00000 69 -12.7362 2.00000 70 -12.7328 2.00000 71 -11.5156 2.00000 72 -11.5146 2.00000 73 -11.5071 2.00000 74 -11.5065 2.00000 75 -11.4764 2.00000 76 -11.4762 2.00000 77 -11.1812 2.00000 78 -11.1766 2.00000 79 -11.1553 2.00000 80 -11.1513 2.00000 81 -11.1501 2.00000 82 -11.1445 2.00000 83 -11.1264 2.00000 84 -11.1215 2.00000 85 -11.0963 2.00000 86 -11.0941 2.00000 87 -11.0682 2.00000 88 -11.0635 2.00000 89 -11.0448 2.00000 90 -11.0393 2.00000 91 -11.0389 2.00000 92 -11.0375 2.00000 93 -11.0284 2.00000 94 -11.0265 2.00000 95 -9.4969 2.00000 96 -9.3145 2.00000 97 -9.2802 2.00000 98 -9.1283 2.00000 99 -9.0249 2.00000 100 -8.8506 2.00000 101 -8.8419 2.00000 102 -8.6085 2.00000 103 -8.0926 2.00000 104 -7.9641 2.00000 105 -7.8670 2.00000 106 -7.7385 2.00000 107 -7.6924 2.00000 108 -7.6845 2.00000 109 -7.6490 2.00000 110 -7.6257 2.00000 111 -7.6157 2.00000 112 -7.4982 2.00000 113 -7.4644 2.00000 114 -7.4565 2.00000 115 -7.4366 2.00000 116 -7.4295 2.00000 117 -7.3986 2.00000 118 -7.3559 2.00000 119 -7.3229 2.00000 120 -7.3043 2.00000 121 -7.2488 2.00000 122 -7.2225 2.00000 123 -7.1991 2.00000 124 -7.0936 2.00000 125 -7.0254 2.00000 126 -6.9785 2.00000 127 -6.9576 2.00000 128 -6.8934 2.00000 129 -6.8242 2.00000 130 -6.7498 2.00000 131 -6.6419 2.00000 132 -6.6331 2.00000 133 -6.6160 2.00000 134 -6.5669 2.00000 135 -6.5442 2.00000 136 -6.5419 2.00000 137 -6.4208 2.00000 138 -6.3720 2.00000 139 -6.3395 2.00000 140 -6.2331 2.00000 141 -6.2268 2.00000 142 -6.1889 2.00000 143 -6.1027 2.00000 144 -6.0849 2.00000 145 -5.9525 2.00000 146 -5.9119 2.00000 147 -5.7274 2.00000 148 -5.7217 2.00000 149 -5.3748 2.00000 150 -5.2777 2.00000 151 -5.2348 2.00000 152 -5.1604 2.00000 153 -4.9437 2.00000 154 -4.8944 2.00000 155 -4.8085 2.00000 156 -4.7969 2.00000 157 -4.7811 2.00000 158 -4.6874 2.00000 159 -4.6687 2.00000 160 -4.5828 2.00000 161 -4.5794 2.00000 162 -4.5721 2.00000 163 -4.5149 2.00000 164 -4.3746 2.00000 165 -4.3470 2.00000 166 -4.3356 2.00000 167 -4.1574 2.00000 168 -4.1194 2.00000 169 -3.8597 2.00000 170 -3.7459 2.00000 171 -3.7428 2.00000 172 -3.7038 2.00000 173 -3.6506 2.00000 174 -3.6396 2.00000 175 -3.5294 2.00000 176 -3.5116 2.00000 177 -3.4970 2.00000 178 -3.4324 2.00000 179 -3.4135 2.00000 180 -3.4042 2.00000 181 -3.2937 2.00000 182 -3.2708 2.00000 183 -3.2378 2.00000 184 -3.2200 2.00000 185 -3.1970 2.00000 186 -3.1759 2.00000 187 -3.1744 2.00000 188 -3.1609 2.00000 189 -3.1061 2.00000 190 -3.0997 2.00000 191 -3.0871 2.00000 192 -3.0229 2.00000 193 -3.0064 2.00000 194 -2.9483 2.00000 195 -2.9141 2.00000 196 -2.8838 2.00000 197 -2.8582 2.00000 198 -2.8128 2.00000 199 -2.7931 2.00000 200 -2.7388 2.00000 201 -2.7313 2.00000 202 -2.6864 2.00000 203 -2.5828 2.00000 204 -2.5692 2.00000 205 -2.5533 2.00000 206 -2.5404 2.00000 207 -2.5209 2.00000 208 -2.4890 2.00000 209 -2.4254 2.00000 210 -2.3735 2.00000 211 -2.3334 2.00000 212 -2.2818 2.00000 213 -2.2744 2.00000 214 -2.2717 2.00000 215 -2.2078 2.00000 216 -2.2025 2.00000 217 -2.2014 2.00000 218 -2.1141 2.00000 219 -2.0757 2.00000 220 -2.0307 2.00000 221 -1.9615 2.00000 222 -1.9604 2.00000 223 -1.9146 2.00000 224 -1.7974 2.00000 225 -1.7749 2.00000 226 -1.7697 2.00000 227 -1.7499 2.00000 228 -1.7078 2.00000 229 -1.5977 2.00000 230 -1.5733 2.00000 231 -1.5475 2.00000 232 -1.5276 2.00000 233 -1.5265 2.00000 234 -1.4614 2.00000 235 -1.4119 2.00000 236 -1.3993 2.00000 237 -1.3559 2.00000 238 -1.2887 2.00000 239 -1.2759 2.00000 240 -1.2632 2.00000 241 -1.2392 2.00000 242 -1.2063 2.00000 243 -1.1870 2.00000 244 -1.1865 2.00000 245 -1.1446 2.00000 246 -1.1298 2.00000 247 -1.0874 2.00000 248 -1.0812 2.00000 249 -1.0728 2.00000 250 -1.0500 2.00000 251 -1.0251 2.00000 252 -1.0081 2.00000 253 -0.9699 2.00000 254 -0.9668 2.00000 255 -0.9472 2.00000 256 -0.9181 2.00000 257 -0.9164 2.00000 258 -0.9025 2.00000 259 -0.8994 2.00000 260 -0.8928 2.00000 261 -0.8765 2.00000 262 -0.8411 2.00000 263 -0.8380 2.00000 264 -0.8107 2.00000 265 -0.7981 2.00000 266 -0.7745 2.00000 267 -0.7734 2.00000 268 -0.7211 2.00000 269 -0.7102 2.00000 270 -0.7002 2.00000 271 -0.6896 2.00000 272 -0.6748 2.00000 273 -0.6534 2.00000 274 -0.6449 2.00000 275 -0.5871 2.00000 276 -0.5640 2.00000 277 -0.5603 2.00000 278 -0.4871 2.00000 279 -0.3736 2.00000 280 -0.3550 2.00000 281 5.1780 0.00000 282 5.3941 0.00000 283 5.4417 0.00000 284 5.9754 0.00000 285 6.5343 0.00000 286 6.6593 0.00000 287 6.8661 0.00000 288 6.9448 0.00000 289 6.9504 0.00000 290 7.1077 0.00000 291 7.1206 0.00000 292 7.1395 0.00000 293 7.2607 0.00000 294 7.3474 0.00000 295 7.3655 0.00000 296 7.3826 0.00000 297 7.4011 0.00000 298 7.4512 0.00000 299 7.4554 0.00000 300 7.5432 0.00000 301 7.5645 0.00000 302 7.7296 0.00000 303 7.7466 0.00000 304 7.7569 0.00000 305 7.7788 0.00000 306 7.8249 0.00000 307 7.8342 0.00000 308 7.9073 0.00000 309 7.9232 0.00000 310 7.9421 0.00000 311 7.9610 0.00000 312 7.9734 0.00000 313 8.0331 0.00000 314 8.0487 0.00000 315 8.0663 0.00000 316 8.0898 0.00000 317 8.1375 0.00000 318 8.1443 0.00000 319 8.1800 0.00000 320 8.2397 0.00000 321 8.2450 0.00000 322 8.2499 0.00000 323 8.4012 0.00000 324 8.4185 0.00000 325 8.4331 0.00000 326 8.4478 0.00000 327 8.4818 0.00000 328 8.4907 0.00000 329 8.5746 0.00000 330 8.5748 0.00000 331 8.6241 0.00000 332 8.6784 0.00000 333 8.6919 0.00000 334 8.7472 0.00000 335 8.7540 0.00000 336 8.7874 0.00000 337 8.7879 0.00000 338 8.8096 0.00000 339 8.8198 0.00000 340 8.8411 0.00000 341 8.8915 0.00000 342 8.8989 0.00000 343 8.9223 0.00000 344 9.0378 0.00000 345 9.0515 0.00000 346 9.0535 0.00000 347 9.0589 0.00000 348 9.0934 0.00000 349 9.1253 0.00000 350 9.2238 0.00000 351 9.2332 0.00000 352 9.2350 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0026 2.00000 2 -28.0026 2.00000 3 -27.6413 2.00000 4 -27.6412 2.00000 5 -27.5472 2.00000 6 -27.5472 2.00000 7 -27.5410 2.00000 8 -27.5409 2.00000 9 -23.4755 2.00000 10 -23.4659 2.00000 11 -23.4061 2.00000 12 -23.4028 2.00000 13 -23.1157 2.00000 14 -23.1102 2.00000 15 -23.0566 2.00000 16 -23.0519 2.00000 17 -20.0368 2.00000 18 -20.0095 2.00000 19 -19.9484 2.00000 20 -19.9125 2.00000 21 -19.7855 2.00000 22 -19.7769 2.00000 23 -19.7314 2.00000 24 -19.7287 2.00000 25 -19.6871 2.00000 26 -19.6715 2.00000 27 -19.6279 2.00000 28 -19.6244 2.00000 29 -19.5622 2.00000 30 -19.5546 2.00000 31 -19.5521 2.00000 32 -19.5509 2.00000 33 -19.5284 2.00000 34 -19.4961 2.00000 35 -19.4890 2.00000 36 -19.4798 2.00000 37 -19.3111 2.00000 38 -19.2825 2.00000 39 -19.2374 2.00000 40 -19.2351 2.00000 41 -19.2269 2.00000 42 -19.2209 2.00000 43 -19.1930 2.00000 44 -19.1902 2.00000 45 -19.1819 2.00000 46 -19.1645 2.00000 47 -19.1163 2.00000 48 -19.1156 2.00000 49 -19.0988 2.00000 50 -19.0608 2.00000 51 -18.9573 2.00000 52 -18.9240 2.00000 53 -18.9186 2.00000 54 -18.9138 2.00000 55 -18.8724 2.00000 56 -18.8568 2.00000 57 -18.8563 2.00000 58 -18.8557 2.00000 59 -18.8129 2.00000 60 -18.7940 2.00000 61 -18.7581 2.00000 62 -18.7358 2.00000 63 -13.4417 2.00000 64 -13.4412 2.00000 65 -12.8805 2.00000 66 -12.8751 2.00000 67 -12.8122 2.00000 68 -12.8110 2.00000 69 -12.7364 2.00000 70 -12.7322 2.00000 71 -11.5160 2.00000 72 -11.5154 2.00000 73 -11.5081 2.00000 74 -11.5062 2.00000 75 -11.4795 2.00000 76 -11.4789 2.00000 77 -11.1819 2.00000 78 -11.1770 2.00000 79 -11.1562 2.00000 80 -11.1506 2.00000 81 -11.1491 2.00000 82 -11.1450 2.00000 83 -11.1272 2.00000 84 -11.1228 2.00000 85 -11.0965 2.00000 86 -11.0930 2.00000 87 -11.0682 2.00000 88 -11.0636 2.00000 89 -11.0434 2.00000 90 -11.0401 2.00000 91 -11.0396 2.00000 92 -11.0380 2.00000 93 -11.0286 2.00000 94 -11.0261 2.00000 95 -9.4610 2.00000 96 -9.2691 2.00000 97 -9.2486 2.00000 98 -9.0806 2.00000 99 -9.0655 2.00000 100 -8.8776 2.00000 101 -8.8750 2.00000 102 -8.7168 2.00000 103 -8.0640 2.00000 104 -7.9936 2.00000 105 -7.9190 2.00000 106 -7.7173 2.00000 107 -7.7113 2.00000 108 -7.6834 2.00000 109 -7.6566 2.00000 110 -7.6203 2.00000 111 -7.5991 2.00000 112 -7.5141 2.00000 113 -7.4969 2.00000 114 -7.4600 2.00000 115 -7.4419 2.00000 116 -7.4248 2.00000 117 -7.4016 2.00000 118 -7.3385 2.00000 119 -7.3134 2.00000 120 -7.2937 2.00000 121 -7.2928 2.00000 122 -7.1965 2.00000 123 -7.1499 2.00000 124 -7.0876 2.00000 125 -7.0442 2.00000 126 -6.9414 2.00000 127 -6.9159 2.00000 128 -6.9032 2.00000 129 -6.7498 2.00000 130 -6.7312 2.00000 131 -6.6769 2.00000 132 -6.6518 2.00000 133 -6.5942 2.00000 134 -6.5914 2.00000 135 -6.5604 2.00000 136 -6.5153 2.00000 137 -6.4059 2.00000 138 -6.3446 2.00000 139 -6.2805 2.00000 140 -6.2783 2.00000 141 -6.2679 2.00000 142 -6.1634 2.00000 143 -6.1348 2.00000 144 -6.1287 2.00000 145 -5.9427 2.00000 146 -5.9238 2.00000 147 -5.7424 2.00000 148 -5.6998 2.00000 149 -5.3651 2.00000 150 -5.2901 2.00000 151 -5.1689 2.00000 152 -5.1431 2.00000 153 -4.9795 2.00000 154 -4.8806 2.00000 155 -4.8440 2.00000 156 -4.8148 2.00000 157 -4.7946 2.00000 158 -4.6730 2.00000 159 -4.6672 2.00000 160 -4.6211 2.00000 161 -4.5935 2.00000 162 -4.5760 2.00000 163 -4.4737 2.00000 164 -4.3698 2.00000 165 -4.3140 2.00000 166 -4.2755 2.00000 167 -4.2346 2.00000 168 -4.2064 2.00000 169 -3.8208 2.00000 170 -3.8148 2.00000 171 -3.7775 2.00000 172 -3.6727 2.00000 173 -3.6105 2.00000 174 -3.5809 2.00000 175 -3.5164 2.00000 176 -3.4753 2.00000 177 -3.4025 2.00000 178 -3.3687 2.00000 179 -3.3607 2.00000 180 -3.3075 2.00000 181 -3.2930 2.00000 182 -3.2735 2.00000 183 -3.2155 2.00000 184 -3.1993 2.00000 185 -3.1993 2.00000 186 -3.1956 2.00000 187 -3.1517 2.00000 188 -3.1514 2.00000 189 -3.1351 2.00000 190 -3.1204 2.00000 191 -3.0759 2.00000 192 -3.0509 2.00000 193 -3.0457 2.00000 194 -2.9788 2.00000 195 -2.9426 2.00000 196 -2.9226 2.00000 197 -2.8931 2.00000 198 -2.8716 2.00000 199 -2.8118 2.00000 200 -2.7724 2.00000 201 -2.7478 2.00000 202 -2.6697 2.00000 203 -2.6256 2.00000 204 -2.6083 2.00000 205 -2.6073 2.00000 206 -2.5989 2.00000 207 -2.5325 2.00000 208 -2.5180 2.00000 209 -2.3978 2.00000 210 -2.3855 2.00000 211 -2.3330 2.00000 212 -2.3256 2.00000 213 -2.2449 2.00000 214 -2.2429 2.00000 215 -2.2062 2.00000 216 -2.1922 2.00000 217 -2.1507 2.00000 218 -2.0389 2.00000 219 -2.0136 2.00000 220 -2.0099 2.00000 221 -1.9619 2.00000 222 -1.9526 2.00000 223 -1.8709 2.00000 224 -1.7872 2.00000 225 -1.7593 2.00000 226 -1.7559 2.00000 227 -1.7505 2.00000 228 -1.7450 2.00000 229 -1.5665 2.00000 230 -1.5629 2.00000 231 -1.5439 2.00000 232 -1.5435 2.00000 233 -1.5203 2.00000 234 -1.4877 2.00000 235 -1.4352 2.00000 236 -1.4128 2.00000 237 -1.3443 2.00000 238 -1.3152 2.00000 239 -1.2830 2.00000 240 -1.2387 2.00000 241 -1.2106 2.00000 242 -1.2002 2.00000 243 -1.1918 2.00000 244 -1.1869 2.00000 245 -1.1545 2.00000 246 -1.1255 2.00000 247 -1.0912 2.00000 248 -1.0764 2.00000 249 -1.0592 2.00000 250 -1.0418 2.00000 251 -1.0090 2.00000 252 -1.0076 2.00000 253 -0.9814 2.00000 254 -0.9482 2.00000 255 -0.9411 2.00000 256 -0.9375 2.00000 257 -0.9189 2.00000 258 -0.9175 2.00000 259 -0.9024 2.00000 260 -0.9018 2.00000 261 -0.8663 2.00000 262 -0.8661 2.00000 263 -0.8530 2.00000 264 -0.8324 2.00000 265 -0.8157 2.00000 266 -0.7950 2.00000 267 -0.7549 2.00000 268 -0.7514 2.00000 269 -0.7368 2.00000 270 -0.7315 2.00000 271 -0.7279 2.00000 272 -0.6624 2.00000 273 -0.6493 2.00000 274 -0.6459 2.00000 275 -0.5750 2.00000 276 -0.5590 2.00000 277 -0.5543 2.00000 278 -0.5268 2.00000 279 -0.3721 2.00000 280 -0.3443 2.00000 281 5.2124 0.00000 282 5.4630 0.00000 283 6.2156 0.00000 284 6.2221 0.00000 285 6.3517 0.00000 286 6.4303 0.00000 287 6.5592 0.00000 288 6.7681 0.00000 289 6.7946 0.00000 290 6.8770 0.00000 291 7.0264 0.00000 292 7.0668 0.00000 293 7.1251 0.00000 294 7.1384 0.00000 295 7.2611 0.00000 296 7.3134 0.00000 297 7.3287 0.00000 298 7.3545 0.00000 299 7.3763 0.00000 300 7.6050 0.00000 301 7.6142 0.00000 302 7.6284 0.00000 303 7.7316 0.00000 304 7.7651 0.00000 305 7.7823 0.00000 306 7.8338 0.00000 307 7.8683 0.00000 308 7.9326 0.00000 309 7.9588 0.00000 310 8.0389 0.00000 311 8.0409 0.00000 312 8.0510 0.00000 313 8.0782 0.00000 314 8.0816 0.00000 315 8.1137 0.00000 316 8.1665 0.00000 317 8.2233 0.00000 318 8.2404 0.00000 319 8.2480 0.00000 320 8.2808 0.00000 321 8.3276 0.00000 322 8.3809 0.00000 323 8.3935 0.00000 324 8.3972 0.00000 325 8.4989 0.00000 326 8.5266 0.00000 327 8.5271 0.00000 328 8.5407 0.00000 329 8.5471 0.00000 330 8.5732 0.00000 331 8.5964 0.00000 332 8.7470 0.00000 333 8.7580 0.00000 334 8.7625 0.00000 335 8.7868 0.00000 336 8.7900 0.00000 337 8.8256 0.00000 338 8.8763 0.00000 339 8.8777 0.00000 340 8.9067 0.00000 341 8.9176 0.00000 342 8.9315 0.00000 343 8.9829 0.00000 344 8.9991 0.00000 345 9.0666 0.00000 346 9.0918 0.00000 347 9.0940 0.00000 348 9.1277 0.00000 349 9.1313 0.00000 350 9.1344 0.00000 351 9.2333 0.00000 352 9.2772 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0026 2.00000 2 -28.0026 2.00000 3 -27.6413 2.00000 4 -27.6413 2.00000 5 -27.5472 2.00000 6 -27.5472 2.00000 7 -27.5409 2.00000 8 -27.5409 2.00000 9 -23.4747 2.00000 10 -23.4667 2.00000 11 -23.4070 2.00000 12 -23.4020 2.00000 13 -23.1163 2.00000 14 -23.1097 2.00000 15 -23.0561 2.00000 16 -23.0525 2.00000 17 -20.0367 2.00000 18 -20.0099 2.00000 19 -19.9484 2.00000 20 -19.9131 2.00000 21 -19.7837 2.00000 22 -19.7760 2.00000 23 -19.7320 2.00000 24 -19.7314 2.00000 25 -19.6857 2.00000 26 -19.6721 2.00000 27 -19.6277 2.00000 28 -19.6262 2.00000 29 -19.5622 2.00000 30 -19.5579 2.00000 31 -19.5537 2.00000 32 -19.5462 2.00000 33 -19.5276 2.00000 34 -19.4950 2.00000 35 -19.4927 2.00000 36 -19.4777 2.00000 37 -19.3076 2.00000 38 -19.2858 2.00000 39 -19.2411 2.00000 40 -19.2309 2.00000 41 -19.2276 2.00000 42 -19.2232 2.00000 43 -19.1935 2.00000 44 -19.1898 2.00000 45 -19.1811 2.00000 46 -19.1657 2.00000 47 -19.1209 2.00000 48 -19.1110 2.00000 49 -19.0910 2.00000 50 -19.0663 2.00000 51 -18.9586 2.00000 52 -18.9242 2.00000 53 -18.9178 2.00000 54 -18.9141 2.00000 55 -18.8730 2.00000 56 -18.8575 2.00000 57 -18.8561 2.00000 58 -18.8544 2.00000 59 -18.8130 2.00000 60 -18.7941 2.00000 61 -18.7582 2.00000 62 -18.7360 2.00000 63 -13.4416 2.00000 64 -13.4412 2.00000 65 -12.8780 2.00000 66 -12.8777 2.00000 67 -12.8119 2.00000 68 -12.8112 2.00000 69 -12.7342 2.00000 70 -12.7341 2.00000 71 -11.5161 2.00000 72 -11.5157 2.00000 73 -11.5075 2.00000 74 -11.5067 2.00000 75 -11.4793 2.00000 76 -11.4790 2.00000 77 -11.1798 2.00000 78 -11.1797 2.00000 79 -11.1559 2.00000 80 -11.1555 2.00000 81 -11.1439 2.00000 82 -11.1438 2.00000 83 -11.1265 2.00000 84 -11.1261 2.00000 85 -11.0944 2.00000 86 -11.0944 2.00000 87 -11.0659 2.00000 88 -11.0658 2.00000 89 -11.0420 2.00000 90 -11.0417 2.00000 91 -11.0391 2.00000 92 -11.0389 2.00000 93 -11.0273 2.00000 94 -11.0271 2.00000 95 -9.4610 2.00000 96 -9.2685 2.00000 97 -9.2470 2.00000 98 -9.0780 2.00000 99 -9.0631 2.00000 100 -8.8883 2.00000 101 -8.8751 2.00000 102 -8.7130 2.00000 103 -8.0616 2.00000 104 -7.9968 2.00000 105 -7.9171 2.00000 106 -7.7227 2.00000 107 -7.7196 2.00000 108 -7.6686 2.00000 109 -7.6541 2.00000 110 -7.6176 2.00000 111 -7.5756 2.00000 112 -7.5699 2.00000 113 -7.5192 2.00000 114 -7.4465 2.00000 115 -7.4265 2.00000 116 -7.3970 2.00000 117 -7.3812 2.00000 118 -7.3645 2.00000 119 -7.3081 2.00000 120 -7.2914 2.00000 121 -7.2817 2.00000 122 -7.2002 2.00000 123 -7.1626 2.00000 124 -7.0820 2.00000 125 -7.0668 2.00000 126 -6.9326 2.00000 127 -6.9039 2.00000 128 -6.8954 2.00000 129 -6.7710 2.00000 130 -6.7337 2.00000 131 -6.6843 2.00000 132 -6.6791 2.00000 133 -6.5893 2.00000 134 -6.5627 2.00000 135 -6.5507 2.00000 136 -6.5400 2.00000 137 -6.3878 2.00000 138 -6.3090 2.00000 139 -6.3045 2.00000 140 -6.2867 2.00000 141 -6.2633 2.00000 142 -6.1553 2.00000 143 -6.1514 2.00000 144 -6.1286 2.00000 145 -5.9381 2.00000 146 -5.9268 2.00000 147 -5.7300 2.00000 148 -5.7135 2.00000 149 -5.3399 2.00000 150 -5.2995 2.00000 151 -5.1725 2.00000 152 -5.1669 2.00000 153 -4.9354 2.00000 154 -4.9341 2.00000 155 -4.8235 2.00000 156 -4.7984 2.00000 157 -4.7666 2.00000 158 -4.7359 2.00000 159 -4.6315 2.00000 160 -4.6098 2.00000 161 -4.6096 2.00000 162 -4.5820 2.00000 163 -4.4343 2.00000 164 -4.4239 2.00000 165 -4.3126 2.00000 166 -4.2825 2.00000 167 -4.2398 2.00000 168 -4.2005 2.00000 169 -3.8247 2.00000 170 -3.8197 2.00000 171 -3.7718 2.00000 172 -3.6606 2.00000 173 -3.6005 2.00000 174 -3.5965 2.00000 175 -3.5257 2.00000 176 -3.4617 2.00000 177 -3.3874 2.00000 178 -3.3591 2.00000 179 -3.3543 2.00000 180 -3.3369 2.00000 181 -3.3134 2.00000 182 -3.2560 2.00000 183 -3.2313 2.00000 184 -3.2165 2.00000 185 -3.1957 2.00000 186 -3.1813 2.00000 187 -3.1691 2.00000 188 -3.1351 2.00000 189 -3.1209 2.00000 190 -3.1058 2.00000 191 -3.0751 2.00000 192 -3.0615 2.00000 193 -3.0391 2.00000 194 -2.9656 2.00000 195 -2.9384 2.00000 196 -2.9164 2.00000 197 -2.8790 2.00000 198 -2.8659 2.00000 199 -2.7850 2.00000 200 -2.7795 2.00000 201 -2.7460 2.00000 202 -2.7390 2.00000 203 -2.6300 2.00000 204 -2.6253 2.00000 205 -2.6023 2.00000 206 -2.5798 2.00000 207 -2.5342 2.00000 208 -2.5237 2.00000 209 -2.3905 2.00000 210 -2.3575 2.00000 211 -2.3338 2.00000 212 -2.3209 2.00000 213 -2.2589 2.00000 214 -2.2513 2.00000 215 -2.1907 2.00000 216 -2.1826 2.00000 217 -2.1701 2.00000 218 -2.0545 2.00000 219 -2.0425 2.00000 220 -1.9744 2.00000 221 -1.9609 2.00000 222 -1.9542 2.00000 223 -1.8777 2.00000 224 -1.7784 2.00000 225 -1.7747 2.00000 226 -1.7661 2.00000 227 -1.7575 2.00000 228 -1.7440 2.00000 229 -1.5720 2.00000 230 -1.5557 2.00000 231 -1.5495 2.00000 232 -1.5387 2.00000 233 -1.4952 2.00000 234 -1.4813 2.00000 235 -1.4401 2.00000 236 -1.4053 2.00000 237 -1.3484 2.00000 238 -1.3258 2.00000 239 -1.2821 2.00000 240 -1.2337 2.00000 241 -1.2129 2.00000 242 -1.2016 2.00000 243 -1.1927 2.00000 244 -1.1864 2.00000 245 -1.1405 2.00000 246 -1.1345 2.00000 247 -1.1080 2.00000 248 -1.0645 2.00000 249 -1.0643 2.00000 250 -1.0351 2.00000 251 -1.0119 2.00000 252 -0.9973 2.00000 253 -0.9922 2.00000 254 -0.9862 2.00000 255 -0.9464 2.00000 256 -0.9421 2.00000 257 -0.9158 2.00000 258 -0.9048 2.00000 259 -0.9019 2.00000 260 -0.8873 2.00000 261 -0.8583 2.00000 262 -0.8486 2.00000 263 -0.8288 2.00000 264 -0.8181 2.00000 265 -0.8055 2.00000 266 -0.7964 2.00000 267 -0.7878 2.00000 268 -0.7564 2.00000 269 -0.7310 2.00000 270 -0.7272 2.00000 271 -0.7220 2.00000 272 -0.6788 2.00000 273 -0.6560 2.00000 274 -0.6482 2.00000 275 -0.5933 2.00000 276 -0.5783 2.00000 277 -0.5643 2.00000 278 -0.4727 2.00000 279 -0.3734 2.00000 280 -0.3629 2.00000 281 5.3813 0.00000 282 5.6920 0.00000 283 5.7946 0.00000 284 5.8714 0.00000 285 6.4065 0.00000 286 6.4715 0.00000 287 6.6074 0.00000 288 6.7397 0.00000 289 6.7545 0.00000 290 6.9020 0.00000 291 7.0955 0.00000 292 7.1021 0.00000 293 7.1590 0.00000 294 7.2685 0.00000 295 7.2888 0.00000 296 7.3707 0.00000 297 7.3729 0.00000 298 7.4641 0.00000 299 7.5073 0.00000 300 7.5167 0.00000 301 7.5873 0.00000 302 7.6525 0.00000 303 7.6544 0.00000 304 7.7965 0.00000 305 7.8284 0.00000 306 7.8377 0.00000 307 7.8788 0.00000 308 7.9145 0.00000 309 7.9172 0.00000 310 7.9542 0.00000 311 8.0258 0.00000 312 8.0281 0.00000 313 8.0628 0.00000 314 8.1097 0.00000 315 8.1220 0.00000 316 8.1599 0.00000 317 8.1963 0.00000 318 8.2005 0.00000 319 8.2540 0.00000 320 8.2589 0.00000 321 8.3693 0.00000 322 8.3711 0.00000 323 8.4038 0.00000 324 8.4137 0.00000 325 8.4620 0.00000 326 8.4645 0.00000 327 8.5092 0.00000 328 8.5183 0.00000 329 8.5443 0.00000 330 8.5748 0.00000 331 8.6291 0.00000 332 8.6352 0.00000 333 8.6866 0.00000 334 8.7025 0.00000 335 8.7639 0.00000 336 8.7886 0.00000 337 8.8108 0.00000 338 8.8187 0.00000 339 8.8472 0.00000 340 8.9312 0.00000 341 8.9436 0.00000 342 8.9939 0.00000 343 9.0389 0.00000 344 9.0407 0.00000 345 9.0884 0.00000 346 9.1014 0.00000 347 9.1504 0.00000 348 9.1565 0.00000 349 9.1671 0.00000 350 9.1805 0.00000 351 9.1969 0.00000 352 9.2775 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0026 2.00000 2 -28.0026 2.00000 3 -27.6413 2.00000 4 -27.6413 2.00000 5 -27.5472 2.00000 6 -27.5472 2.00000 7 -27.5410 2.00000 8 -27.5409 2.00000 9 -23.4739 2.00000 10 -23.4675 2.00000 11 -23.4079 2.00000 12 -23.4012 2.00000 13 -23.1168 2.00000 14 -23.1092 2.00000 15 -23.0556 2.00000 16 -23.0530 2.00000 17 -20.0374 2.00000 18 -20.0091 2.00000 19 -19.9487 2.00000 20 -19.9126 2.00000 21 -19.7819 2.00000 22 -19.7766 2.00000 23 -19.7351 2.00000 24 -19.7311 2.00000 25 -19.6834 2.00000 26 -19.6726 2.00000 27 -19.6282 2.00000 28 -19.6269 2.00000 29 -19.5607 2.00000 30 -19.5585 2.00000 31 -19.5578 2.00000 32 -19.5422 2.00000 33 -19.5275 2.00000 34 -19.4977 2.00000 35 -19.4927 2.00000 36 -19.4758 2.00000 37 -19.3034 2.00000 38 -19.2882 2.00000 39 -19.2463 2.00000 40 -19.2305 2.00000 41 -19.2247 2.00000 42 -19.2246 2.00000 43 -19.1960 2.00000 44 -19.1854 2.00000 45 -19.1813 2.00000 46 -19.1677 2.00000 47 -19.1250 2.00000 48 -19.1019 2.00000 49 -19.0882 2.00000 50 -19.0717 2.00000 51 -18.9580 2.00000 52 -18.9241 2.00000 53 -18.9187 2.00000 54 -18.9147 2.00000 55 -18.8736 2.00000 56 -18.8581 2.00000 57 -18.8546 2.00000 58 -18.8540 2.00000 59 -18.8129 2.00000 60 -18.7942 2.00000 61 -18.7584 2.00000 62 -18.7361 2.00000 63 -13.4421 2.00000 64 -13.4408 2.00000 65 -12.8801 2.00000 66 -12.8755 2.00000 67 -12.8129 2.00000 68 -12.8100 2.00000 69 -12.7364 2.00000 70 -12.7319 2.00000 71 -11.5161 2.00000 72 -11.5158 2.00000 73 -11.5089 2.00000 74 -11.5053 2.00000 75 -11.4793 2.00000 76 -11.4791 2.00000 77 -11.1818 2.00000 78 -11.1771 2.00000 79 -11.1558 2.00000 80 -11.1514 2.00000 81 -11.1498 2.00000 82 -11.1445 2.00000 83 -11.1282 2.00000 84 -11.1222 2.00000 85 -11.0961 2.00000 86 -11.0939 2.00000 87 -11.0686 2.00000 88 -11.0631 2.00000 89 -11.0436 2.00000 90 -11.0403 2.00000 91 -11.0397 2.00000 92 -11.0377 2.00000 93 -11.0286 2.00000 94 -11.0259 2.00000 95 -9.4609 2.00000 96 -9.2672 2.00000 97 -9.2448 2.00000 98 -9.0737 2.00000 99 -9.0651 2.00000 100 -8.8894 2.00000 101 -8.8842 2.00000 102 -8.7083 2.00000 103 -8.0648 2.00000 104 -7.9923 2.00000 105 -7.9160 2.00000 106 -7.7430 2.00000 107 -7.7070 2.00000 108 -7.6757 2.00000 109 -7.6492 2.00000 110 -7.6148 2.00000 111 -7.6095 2.00000 112 -7.5188 2.00000 113 -7.5032 2.00000 114 -7.4567 2.00000 115 -7.4407 2.00000 116 -7.4081 2.00000 117 -7.3932 2.00000 118 -7.3267 2.00000 119 -7.3034 2.00000 120 -7.3033 2.00000 121 -7.2824 2.00000 122 -7.1884 2.00000 123 -7.1862 2.00000 124 -7.1039 2.00000 125 -7.0419 2.00000 126 -6.9217 2.00000 127 -6.9020 2.00000 128 -6.8873 2.00000 129 -6.7900 2.00000 130 -6.7569 2.00000 131 -6.6687 2.00000 132 -6.6365 2.00000 133 -6.6323 2.00000 134 -6.6239 2.00000 135 -6.5292 2.00000 136 -6.5066 2.00000 137 -6.3705 2.00000 138 -6.3101 2.00000 139 -6.3049 2.00000 140 -6.2853 2.00000 141 -6.2630 2.00000 142 -6.1818 2.00000 143 -6.1322 2.00000 144 -6.1275 2.00000 145 -5.9537 2.00000 146 -5.9068 2.00000 147 -5.7299 2.00000 148 -5.7212 2.00000 149 -5.3505 2.00000 150 -5.2429 2.00000 151 -5.2133 2.00000 152 -5.1631 2.00000 153 -4.9592 2.00000 154 -4.9270 2.00000 155 -4.8214 2.00000 156 -4.8162 2.00000 157 -4.7801 2.00000 158 -4.6681 2.00000 159 -4.6511 2.00000 160 -4.6102 2.00000 161 -4.5976 2.00000 162 -4.5867 2.00000 163 -4.4780 2.00000 164 -4.4085 2.00000 165 -4.3063 2.00000 166 -4.2908 2.00000 167 -4.2347 2.00000 168 -4.2063 2.00000 169 -3.8202 2.00000 170 -3.8178 2.00000 171 -3.7839 2.00000 172 -3.6555 2.00000 173 -3.6193 2.00000 174 -3.5837 2.00000 175 -3.4920 2.00000 176 -3.4538 2.00000 177 -3.3903 2.00000 178 -3.3727 2.00000 179 -3.3523 2.00000 180 -3.3326 2.00000 181 -3.3049 2.00000 182 -3.2802 2.00000 183 -3.2423 2.00000 184 -3.2114 2.00000 185 -3.1823 2.00000 186 -3.1722 2.00000 187 -3.1606 2.00000 188 -3.1212 2.00000 189 -3.1167 2.00000 190 -3.1019 2.00000 191 -3.0909 2.00000 192 -3.0631 2.00000 193 -3.0344 2.00000 194 -2.9937 2.00000 195 -2.9528 2.00000 196 -2.9418 2.00000 197 -2.8731 2.00000 198 -2.8342 2.00000 199 -2.7945 2.00000 200 -2.7668 2.00000 201 -2.7363 2.00000 202 -2.7281 2.00000 203 -2.6344 2.00000 204 -2.6248 2.00000 205 -2.6100 2.00000 206 -2.5672 2.00000 207 -2.5292 2.00000 208 -2.5156 2.00000 209 -2.4286 2.00000 210 -2.3476 2.00000 211 -2.3244 2.00000 212 -2.3164 2.00000 213 -2.2738 2.00000 214 -2.2435 2.00000 215 -2.2009 2.00000 216 -2.1703 2.00000 217 -2.1657 2.00000 218 -2.0677 2.00000 219 -2.0033 2.00000 220 -1.9992 2.00000 221 -1.9721 2.00000 222 -1.9632 2.00000 223 -1.8810 2.00000 224 -1.7953 2.00000 225 -1.7692 2.00000 226 -1.7685 2.00000 227 -1.7597 2.00000 228 -1.7470 2.00000 229 -1.5673 2.00000 230 -1.5518 2.00000 231 -1.5478 2.00000 232 -1.5397 2.00000 233 -1.4828 2.00000 234 -1.4794 2.00000 235 -1.4318 2.00000 236 -1.4018 2.00000 237 -1.3504 2.00000 238 -1.3139 2.00000 239 -1.2732 2.00000 240 -1.2665 2.00000 241 -1.2270 2.00000 242 -1.2215 2.00000 243 -1.1936 2.00000 244 -1.1888 2.00000 245 -1.1616 2.00000 246 -1.1427 2.00000 247 -1.0886 2.00000 248 -1.0797 2.00000 249 -1.0497 2.00000 250 -1.0219 2.00000 251 -1.0142 2.00000 252 -0.9991 2.00000 253 -0.9632 2.00000 254 -0.9484 2.00000 255 -0.9361 2.00000 256 -0.9230 2.00000 257 -0.9213 2.00000 258 -0.9213 2.00000 259 -0.8962 2.00000 260 -0.8736 2.00000 261 -0.8731 2.00000 262 -0.8718 2.00000 263 -0.8616 2.00000 264 -0.8238 2.00000 265 -0.8237 2.00000 266 -0.7843 2.00000 267 -0.7666 2.00000 268 -0.7365 2.00000 269 -0.7311 2.00000 270 -0.7209 2.00000 271 -0.7197 2.00000 272 -0.6869 2.00000 273 -0.6541 2.00000 274 -0.6512 2.00000 275 -0.6074 2.00000 276 -0.5938 2.00000 277 -0.5571 2.00000 278 -0.4828 2.00000 279 -0.3625 2.00000 280 -0.3587 2.00000 281 5.4662 0.00000 282 5.7171 0.00000 283 5.9467 0.00000 284 5.9836 0.00000 285 6.0482 0.00000 286 6.2226 0.00000 287 6.3475 0.00000 288 6.7203 0.00000 289 7.0006 0.00000 290 7.0091 0.00000 291 7.1535 0.00000 292 7.2162 0.00000 293 7.2270 0.00000 294 7.2786 0.00000 295 7.3319 0.00000 296 7.3878 0.00000 297 7.3924 0.00000 298 7.3928 0.00000 299 7.4567 0.00000 300 7.5791 0.00000 301 7.6236 0.00000 302 7.6599 0.00000 303 7.7553 0.00000 304 7.7622 0.00000 305 7.7847 0.00000 306 7.8511 0.00000 307 7.8859 0.00000 308 7.8868 0.00000 309 7.9162 0.00000 310 7.9792 0.00000 311 8.0049 0.00000 312 8.0496 0.00000 313 8.0806 0.00000 314 8.1124 0.00000 315 8.1451 0.00000 316 8.1457 0.00000 317 8.1536 0.00000 318 8.2202 0.00000 319 8.2262 0.00000 320 8.2619 0.00000 321 8.2970 0.00000 322 8.3358 0.00000 323 8.3592 0.00000 324 8.3754 0.00000 325 8.4207 0.00000 326 8.4413 0.00000 327 8.4590 0.00000 328 8.5510 0.00000 329 8.5641 0.00000 330 8.6169 0.00000 331 8.6275 0.00000 332 8.6799 0.00000 333 8.7110 0.00000 334 8.7612 0.00000 335 8.7632 0.00000 336 8.7821 0.00000 337 8.7949 0.00000 338 8.8710 0.00000 339 8.8710 0.00000 340 8.8874 0.00000 341 8.9137 0.00000 342 8.9164 0.00000 343 8.9523 0.00000 344 9.0453 0.00000 345 9.0474 0.00000 346 9.0937 0.00000 347 9.1820 0.00000 348 9.2060 0.00000 349 9.2143 0.00000 350 9.2235 0.00000 351 9.2543 0.00000 352 9.2744 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.148 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.148 -2.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.730 0.000 -0.000 -16.484 0.000 -0.000 -0.001 -0.001 0.000 -16.733 0.001 0.000 -16.487 0.001 -0.001 -0.001 -0.000 0.001 -16.732 -0.000 0.001 -16.486 0.000 0.000 -16.484 0.000 -0.000 -16.235 0.000 -0.000 -0.001 -0.001 0.000 -16.487 0.001 0.000 -16.237 0.001 -0.001 -0.001 -0.000 0.001 -16.486 -0.000 0.001 -16.236 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.222 0.000 0.087 0.015 0.000 -0.075 -0.002 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.384 0.000 0.000 -1.356 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.017 0.087 0.000 3.228 -0.004 0.000 -1.234 0.012 0.000 0.000 0.034 -0.013 -0.005 -0.025 0.015 0.000 -0.004 3.322 0.000 0.012 -1.312 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.356 0.000 0.000 1.340 0.000 0.000 -0.028 -0.008 0.000 0.000 0.000 0.018 -0.075 0.000 -1.234 0.012 0.000 1.249 -0.020 0.000 0.000 -0.027 0.014 0.005 0.026 -0.002 0.000 0.012 -1.312 0.000 -0.020 1.312 0.000 0.000 0.014 0.008 0.011 0.000 0.000 0.035 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2995300 Edisp (eV): -12.69800 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.81829 1159.81829 1159.81829 Ewald -5402.65234 -8313.90550 -7314.36103 -0.00000 0.00000 404.46863 Hartree 5845.97210 3877.83318 4325.67245 0.00001 0.00004 270.20924 E(xc) -2509.71141 -2514.22948 -2511.05918 0.00014 0.00002 1.23999 Local -8732.12661 -4059.79493 -5307.81564 0.00176 -0.00004 -650.52385 n-local -688.34963 -696.67945 -688.93028 -0.01469 -0.00025 -1.78490 augment 157.28885 170.26724 156.36469 -0.00175 -0.00005 -0.75497 Kinetic 10183.44850 10391.50274 10193.71489 0.06258 0.00100 -23.26247 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.81095 -14.86157 -13.56646 -0.00000 0.00000 0.29018 ------------------------------------------------------------------------------------- Total -0.12319 -0.04947 -0.16229 0.00000 0.00000 -0.11815 in kB -0.13258 -0.05324 -0.17465 0.00000 0.00000 -0.12715 external pressure = -0.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.80 direct lattice vectors reciprocal lattice vectors 19.737136523 0.000000000 -0.100772146 0.050689517 -0.062512305 0.004623503 9.868568261 7.998425315 -0.050386073 0.000000000 0.125024609 0.000000000 -0.860600996 0.000000000 9.435151014 0.000541389 0.000000000 0.106036026 length of vectors 19.737393778 12.702991215 9.474318378 0.080613846 0.125024609 0.106037408 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.146E-04 0.504E+02 0.127E+03 0.561E-11 -.509E+02 0.584E+00 0.000E+00 0.499E+00 -.347E-03 -.449E-07 -.130E-02 0.127E+03 -.146E-04 -.504E+02 -.127E+03 -.516E-11 0.509E+02 -.584E+00 0.000E+00 -.499E+00 0.347E-03 0.449E-07 0.130E-02 -.133E+03 -.499E-05 0.580E+02 0.133E+03 0.232E-10 -.582E+02 0.711E+00 0.000E+00 0.210E+00 -.715E-04 0.234E-06 0.213E-02 0.133E+03 0.499E-05 -.580E+02 -.133E+03 -.127E-10 0.582E+02 -.711E+00 0.000E+00 -.210E+00 0.715E-04 -.234E-06 -.213E-02 -.348E+02 -.764E+02 -.645E+02 0.343E+02 0.758E+02 0.650E+02 0.479E+00 0.580E+00 -.471E+00 -.183E-02 0.253E-03 -.132E-02 0.348E+02 -.764E+02 0.645E+02 -.343E+02 0.758E+02 -.650E+02 -.479E+00 0.580E+00 0.471E+00 0.183E-02 0.253E-03 0.132E-02 0.348E+02 0.764E+02 0.645E+02 -.343E+02 -.758E+02 -.650E+02 -.479E+00 -.580E+00 0.471E+00 0.183E-02 -.253E-03 0.132E-02 -.348E+02 0.764E+02 -.645E+02 0.343E+02 -.758E+02 0.650E+02 0.479E+00 -.580E+00 -.471E+00 -.183E-02 -.253E-03 -.132E-02 -.749E-12 -.149E-13 -.210E-11 -.329E-12 0.688E-13 -.703E-13 0.000E+00 0.000E+00 0.000E+00 0.345E-12 0.362E-12 0.501E-12 -.464E-13 0.147E-12 0.571E-13 0.238E-11 -.777E-11 -.254E-11 0.189E-28 0.000E+00 0.505E-28 -.451E-12 -.208E-12 -.158E-13 -.603E-13 -.207E-13 -.408E-13 0.193E-12 0.102E-12 0.466E-13 0.884E-28 0.000E+00 0.000E+00 0.741E-12 0.616E-12 0.528E-12 -.430E-12 -.415E-12 0.187E-11 0.205E-12 -.157E-12 -.160E-13 -.114E-27 0.000E+00 -.101E-27 -.683E-12 0.365E-13 -.666E-15 -.150E+01 0.165E+01 0.394E+01 0.147E+01 -.151E+01 -.439E+01 0.232E-01 -.122E+00 0.436E+00 0.121E-03 0.736E-05 0.107E-02 0.150E+01 0.165E+01 -.394E+01 -.147E+01 -.151E+01 0.439E+01 -.232E-01 -.122E+00 -.436E+00 -.120E-03 0.736E-05 -.107E-02 0.150E+01 -.165E+01 -.394E+01 -.147E+01 0.151E+01 0.439E+01 -.232E-01 0.122E+00 -.436E+00 -.121E-03 -.736E-05 -.107E-02 -.150E+01 -.165E+01 0.394E+01 0.147E+01 0.151E+01 -.439E+01 0.232E-01 0.122E+00 0.436E+00 0.120E-03 -.736E-05 0.107E-02 -.568E+02 -.190E+00 -.306E+01 0.558E+02 -.152E+01 0.388E+01 0.106E+01 0.174E+01 -.843E+00 -.446E-02 -.208E-02 0.770E-03 0.568E+02 -.190E+00 0.306E+01 -.558E+02 -.152E+01 -.388E+01 -.106E+01 0.174E+01 0.843E+00 0.446E-02 -.208E-02 -.770E-03 0.568E+02 0.190E+00 0.306E+01 -.558E+02 0.152E+01 -.388E+01 -.106E+01 -.174E+01 0.843E+00 0.446E-02 0.208E-02 -.770E-03 -.568E+02 0.190E+00 -.306E+01 0.558E+02 0.152E+01 0.388E+01 0.106E+01 -.174E+01 -.843E+00 -.446E-02 0.208E-02 0.770E-03 0.463E+02 0.244E+01 0.994E+01 -.488E+02 -.137E+01 -.969E+01 0.240E+01 -.106E+01 -.242E+00 0.111E-02 0.159E-02 -.266E-02 -.463E+02 0.244E+01 -.994E+01 0.488E+02 -.137E+01 0.969E+01 -.240E+01 -.106E+01 0.242E+00 -.111E-02 0.159E-02 0.266E-02 -.463E+02 -.244E+01 -.994E+01 0.488E+02 0.137E+01 0.969E+01 -.240E+01 0.106E+01 0.242E+00 -.111E-02 -.159E-02 0.266E-02 0.463E+02 -.244E+01 0.994E+01 -.488E+02 0.137E+01 -.969E+01 0.240E+01 0.106E+01 -.242E+00 0.111E-02 -.159E-02 -.266E-02 0.144E+02 -.559E-05 -.551E+02 -.148E+02 -.245E-11 0.553E+02 0.408E+00 0.000E+00 -.216E+00 -.252E-02 0.213E-06 0.548E-02 -.144E+02 0.559E-05 0.551E+02 0.148E+02 0.329E-11 -.553E+02 -.408E+00 0.000E+00 0.216E+00 0.252E-02 -.213E-06 -.548E-02 0.318E+02 -.346E-05 0.744E+02 -.323E+02 -.406E-11 -.750E+02 0.585E+00 0.000E+00 0.605E+00 -.173E-02 0.273E-06 0.373E-02 -.318E+02 0.346E-05 -.744E+02 0.323E+02 0.131E-10 0.750E+02 -.585E+00 0.000E+00 -.605E+00 0.173E-02 -.273E-06 -.373E-02 0.195E+02 -.795E+02 0.293E+02 -.197E+02 0.797E+02 -.297E+02 0.275E+00 -.126E+00 0.336E+00 -.316E-02 -.550E-03 -.165E-02 -.195E+02 -.795E+02 -.293E+02 0.197E+02 0.797E+02 0.297E+02 -.275E+00 -.126E+00 -.336E+00 0.316E-02 -.550E-03 0.165E-02 -.195E+02 0.795E+02 -.293E+02 0.197E+02 -.797E+02 0.297E+02 -.275E+00 0.126E+00 -.336E+00 0.316E-02 0.550E-03 0.165E-02 0.195E+02 0.795E+02 0.293E+02 -.197E+02 -.797E+02 -.297E+02 0.275E+00 0.126E+00 0.336E+00 -.316E-02 0.550E-03 -.165E-02 0.269E+02 -.216E+03 0.971E+02 -.369E+02 0.251E+03 -.117E+03 0.101E+02 -.355E+02 0.197E+02 0.780E-03 0.297E-03 -.213E-03 -.269E+02 -.216E+03 -.971E+02 0.369E+02 0.251E+03 0.117E+03 -.101E+02 -.355E+02 -.197E+02 -.781E-03 0.297E-03 0.212E-03 -.269E+02 0.216E+03 -.971E+02 0.369E+02 -.251E+03 0.117E+03 -.101E+02 0.355E+02 -.197E+02 -.780E-03 -.297E-03 0.213E-03 0.269E+02 0.216E+03 0.971E+02 -.369E+02 -.251E+03 -.117E+03 0.101E+02 0.355E+02 0.197E+02 0.781E-03 -.297E-03 -.212E-03 0.534E+01 0.225E+03 0.114E+03 -.142E+02 -.261E+03 -.136E+03 0.886E+01 0.360E+02 0.219E+02 -.182E-02 -.262E-02 0.805E-03 -.534E+01 0.225E+03 -.114E+03 0.142E+02 -.261E+03 0.136E+03 -.886E+01 0.360E+02 -.219E+02 0.182E-02 -.262E-02 -.805E-03 -.534E+01 -.225E+03 -.114E+03 0.142E+02 0.261E+03 0.136E+03 -.886E+01 -.360E+02 -.219E+02 0.182E-02 0.262E-02 -.805E-03 0.534E+01 -.225E+03 0.114E+03 -.142E+02 0.261E+03 -.136E+03 0.886E+01 -.360E+02 0.219E+02 -.182E-02 0.262E-02 0.805E-03 0.342E+02 0.359E+01 -.236E+03 -.485E+02 -.444E+01 0.278E+03 0.145E+02 0.826E+00 -.416E+02 -.576E-03 0.440E-03 -.626E-03 -.342E+02 0.359E+01 0.236E+03 0.485E+02 -.444E+01 -.278E+03 -.145E+02 0.826E+00 0.416E+02 0.576E-03 0.441E-03 0.626E-03 -.342E+02 -.359E+01 0.236E+03 0.485E+02 0.444E+01 -.278E+03 -.145E+02 -.826E+00 0.416E+02 0.576E-03 -.440E-03 0.626E-03 0.342E+02 -.359E+01 -.236E+03 -.485E+02 0.444E+01 0.278E+03 0.145E+02 -.826E+00 -.416E+02 -.576E-03 -.441E-03 -.626E-03 -.132E+02 -.201E+03 0.106E+03 0.490E+01 0.235E+03 -.123E+03 0.834E+01 -.340E+02 0.175E+02 0.374E-03 -.305E-02 0.259E-02 0.132E+02 -.201E+03 -.106E+03 -.490E+01 0.235E+03 0.123E+03 -.834E+01 -.340E+02 -.175E+02 -.374E-03 -.305E-02 -.259E-02 0.132E+02 0.201E+03 -.106E+03 -.490E+01 -.235E+03 0.123E+03 -.834E+01 0.340E+02 -.175E+02 -.374E-03 0.305E-02 -.259E-02 -.132E+02 0.201E+03 0.106E+03 0.490E+01 -.235E+03 -.123E+03 0.834E+01 0.340E+02 0.175E+02 0.374E-03 0.305E-02 0.259E-02 0.164E+02 0.196E+03 0.108E+03 -.272E+02 -.228E+03 -.126E+03 0.109E+02 0.327E+02 0.177E+02 0.165E-02 0.113E-02 0.164E-02 -.164E+02 0.196E+03 -.108E+03 0.272E+02 -.228E+03 0.126E+03 -.109E+02 0.327E+02 -.177E+02 -.165E-02 0.113E-02 -.164E-02 -.164E+02 -.196E+03 -.108E+03 0.272E+02 0.228E+03 0.126E+03 -.109E+02 -.327E+02 -.177E+02 -.165E-02 -.113E-02 -.164E-02 0.164E+02 -.196E+03 0.108E+03 -.272E+02 0.228E+03 -.126E+03 0.109E+02 -.327E+02 0.177E+02 0.165E-02 -.113E-02 0.164E-02 0.302E+02 -.234E+01 -.218E+03 -.425E+02 0.339E+01 0.256E+03 0.123E+02 -.104E+01 -.387E+02 0.259E-03 0.176E-02 0.406E-02 -.302E+02 -.234E+01 0.218E+03 0.425E+02 0.339E+01 -.256E+03 -.123E+02 -.104E+01 0.387E+02 -.258E-03 0.176E-02 -.406E-02 -.302E+02 0.234E+01 0.218E+03 0.425E+02 -.339E+01 -.256E+03 -.123E+02 0.104E+01 0.387E+02 -.259E-03 -.176E-02 -.406E-02 0.302E+02 0.234E+01 -.218E+03 -.425E+02 -.339E+01 0.256E+03 0.123E+02 0.104E+01 -.387E+02 0.258E-03 -.176E-02 0.406E-02 -.247E+03 -.487E+02 -.106E+02 0.287E+03 0.553E+02 0.143E+02 -.404E+02 -.655E+01 -.372E+01 -.718E-02 0.528E-03 -.896E-03 0.247E+03 -.487E+02 0.106E+02 -.287E+03 0.553E+02 -.143E+02 0.404E+02 -.655E+01 0.372E+01 0.718E-02 0.528E-03 0.896E-03 0.247E+03 0.487E+02 0.106E+02 -.287E+03 -.553E+02 -.143E+02 0.404E+02 0.655E+01 0.372E+01 0.718E-02 -.528E-03 0.896E-03 -.247E+03 0.487E+02 -.106E+02 0.287E+03 -.553E+02 0.143E+02 -.404E+02 0.655E+01 -.372E+01 -.718E-02 -.528E-03 -.896E-03 -.271E+03 0.179E+02 -.457E+00 0.319E+03 -.192E+02 0.122E+01 -.471E+02 0.131E+01 -.791E+00 -.317E-02 0.644E-03 0.103E-02 0.271E+03 0.179E+02 0.457E+00 -.319E+03 -.192E+02 -.122E+01 0.471E+02 0.131E+01 0.791E+00 0.317E-02 0.644E-03 -.103E-02 0.271E+03 -.179E+02 0.457E+00 -.319E+03 0.192E+02 -.122E+01 0.471E+02 -.131E+01 0.791E+00 0.317E-02 -.644E-03 -.103E-02 -.271E+03 -.179E+02 -.457E+00 0.319E+03 0.192E+02 0.122E+01 -.471E+02 -.131E+01 -.791E+00 -.317E-02 -.644E-03 0.103E-02 -.512E+01 -.531E-05 -.115E+03 -.893E+01 -.684E-12 0.826E+02 0.140E+02 0.000E+00 0.328E+02 -.457E-02 -.239E-06 0.595E-02 0.512E+01 0.531E-05 0.115E+03 0.893E+01 -.534E-11 -.826E+02 -.140E+02 0.000E+00 -.328E+02 0.457E-02 0.239E-06 -.595E-02 0.705E+00 0.270E-05 -.108E+03 -.514E+01 -.256E-11 0.750E+02 0.443E+01 0.000E+00 0.329E+02 0.120E-03 -.735E-08 -.978E-03 -.705E+00 -.270E-05 0.108E+03 0.514E+01 0.112E-11 -.750E+02 -.443E+01 0.000E+00 -.329E+02 -.120E-03 0.735E-08 0.978E-03 0.225E+02 0.525E+02 -.121E+00 -.278E+02 -.202E+02 -.958E+01 0.531E+01 -.323E+02 0.974E+01 -.193E-02 -.144E-02 -.152E-02 -.225E+02 0.525E+02 0.121E+00 0.278E+02 -.202E+02 0.958E+01 -.531E+01 -.323E+02 -.974E+01 0.193E-02 -.144E-02 0.152E-02 -.225E+02 -.525E+02 0.121E+00 0.278E+02 0.202E+02 0.958E+01 -.531E+01 0.323E+02 -.974E+01 0.193E-02 0.144E-02 0.152E-02 0.225E+02 -.525E+02 -.121E+00 -.278E+02 0.202E+02 -.958E+01 0.531E+01 0.323E+02 0.974E+01 -.193E-02 0.144E-02 -.152E-02 0.186E+02 -.106E+03 0.148E+03 -.541E+02 0.996E+02 -.166E+03 0.355E+02 0.663E+01 0.178E+02 -.155E-03 -.202E-03 0.157E-02 -.186E+02 -.106E+03 -.148E+03 0.541E+02 0.996E+02 0.166E+03 -.355E+02 0.663E+01 -.178E+02 0.155E-03 -.202E-03 -.157E-02 -.186E+02 0.106E+03 -.148E+03 0.541E+02 -.996E+02 0.166E+03 -.355E+02 -.663E+01 -.178E+02 0.155E-03 0.202E-03 -.157E-02 0.186E+02 0.106E+03 0.148E+03 -.541E+02 -.996E+02 -.166E+03 0.355E+02 -.663E+01 0.178E+02 -.155E-03 0.202E-03 0.157E-02 0.238E+02 0.117E+03 0.799E+02 -.611E+02 -.106E+03 -.777E+02 0.374E+02 -.109E+02 -.216E+01 0.774E-03 0.536E-02 -.110E-01 -.238E+02 0.117E+03 -.799E+02 0.611E+02 -.106E+03 0.777E+02 -.374E+02 -.109E+02 0.216E+01 -.774E-03 0.536E-02 0.110E-01 -.238E+02 -.117E+03 -.799E+02 0.611E+02 0.106E+03 0.777E+02 -.374E+02 0.109E+02 0.216E+01 -.774E-03 -.536E-02 0.110E-01 0.238E+02 -.117E+03 0.799E+02 -.611E+02 0.106E+03 -.777E+02 0.374E+02 0.109E+02 -.216E+01 0.774E-03 -.536E-02 -.110E-01 -.188E+02 0.346E+02 -.287E+02 0.399E+02 -.126E+02 0.415E+02 -.210E+02 -.220E+02 -.128E+02 -.303E-02 0.663E-03 0.548E-03 0.188E+02 0.346E+02 0.287E+02 -.399E+02 -.126E+02 -.415E+02 0.210E+02 -.220E+02 0.128E+02 0.303E-02 0.663E-03 -.548E-03 0.188E+02 -.346E+02 0.287E+02 -.399E+02 0.126E+02 -.415E+02 0.210E+02 0.220E+02 0.128E+02 0.303E-02 -.663E-03 -.548E-03 -.188E+02 -.346E+02 -.287E+02 0.399E+02 0.126E+02 0.415E+02 -.210E+02 0.220E+02 -.128E+02 -.303E-02 -.663E-03 0.548E-03 0.329E+02 0.727E-05 -.499E+02 -.609E+02 -.882E-12 0.271E+02 0.281E+02 0.000E+00 0.228E+02 0.251E-02 0.112E-06 -.768E-02 -.329E+02 -.727E-05 0.499E+02 0.609E+02 0.118E-11 -.271E+02 -.281E+02 0.000E+00 -.228E+02 -.251E-02 -.112E-06 0.768E-02 -.721E+02 0.384E-05 -.363E+02 0.800E+02 -.165E-13 0.378E+02 -.788E+01 0.847E-21 -.145E+01 0.607E-04 -.520E-07 0.678E-03 0.721E+02 -.384E-05 0.363E+02 -.800E+02 -.306E-12 -.378E+02 0.788E+01 -.847E-21 0.145E+01 -.607E-04 0.520E-07 -.678E-03 0.322E+02 -.112E-05 -.913E+02 -.362E+02 -.546E-13 0.988E+02 0.403E+01 -.169E-20 -.745E+01 0.352E-04 0.147E-08 0.453E-03 -.322E+02 0.112E-05 0.913E+02 0.362E+02 -.619E-12 -.988E+02 -.403E+01 0.169E-20 0.745E+01 -.352E-04 -.147E-08 -.453E-03 -.533E+02 0.278E-05 -.382E+02 0.601E+02 -.215E-12 0.410E+02 -.678E+01 0.000E+00 -.277E+01 -.243E-03 -.570E-08 -.240E-03 0.533E+02 -.278E-05 0.382E+02 -.601E+02 0.258E-12 -.410E+02 0.678E+01 0.000E+00 0.277E+01 0.243E-03 0.570E-08 0.240E-03 0.477E+02 0.865E-06 -.893E+02 -.529E+02 -.217E-12 0.960E+02 0.514E+01 0.000E+00 -.668E+01 0.135E-03 0.862E-08 -.183E-03 -.477E+02 -.865E-06 0.893E+02 0.529E+02 0.267E-12 -.960E+02 -.514E+01 0.000E+00 0.668E+01 -.135E-03 -.862E-08 0.183E-03 -.363E+02 0.275E+02 -.480E+02 0.407E+02 -.295E+02 0.532E+02 -.441E+01 0.195E+01 -.511E+01 -.660E-04 -.708E-04 -.182E-03 0.363E+02 0.275E+02 0.480E+02 -.407E+02 -.295E+02 -.532E+02 0.441E+01 0.195E+01 0.511E+01 0.659E-04 -.709E-04 0.182E-03 0.363E+02 -.275E+02 0.480E+02 -.407E+02 0.295E+02 -.532E+02 0.441E+01 -.195E+01 0.511E+01 0.660E-04 0.708E-04 0.182E-03 -.363E+02 -.275E+02 -.480E+02 0.407E+02 0.295E+02 0.532E+02 -.441E+01 -.195E+01 -.511E+01 -.659E-04 0.709E-04 -.182E-03 0.400E+02 0.656E+02 0.199E+02 -.442E+02 -.717E+02 -.218E+02 0.413E+01 0.612E+01 0.190E+01 -.484E-03 -.227E-03 -.268E-03 -.400E+02 0.656E+02 -.199E+02 0.442E+02 -.717E+02 0.218E+02 -.413E+01 0.612E+01 -.190E+01 0.484E-03 -.227E-03 0.268E-03 -.400E+02 -.656E+02 -.199E+02 0.442E+02 0.717E+02 0.218E+02 -.413E+01 -.612E+01 -.190E+01 0.484E-03 0.227E-03 0.268E-03 0.400E+02 -.656E+02 0.199E+02 -.442E+02 0.717E+02 -.218E+02 0.413E+01 -.612E+01 0.190E+01 -.484E-03 0.227E-03 -.268E-03 -.621E+02 -.181E+02 0.465E+02 0.690E+02 0.178E+02 -.502E+02 -.693E+01 0.401E+00 0.367E+01 0.628E-04 -.169E-04 -.760E-04 0.621E+02 -.181E+02 -.465E+02 -.690E+02 0.178E+02 0.502E+02 0.693E+01 0.401E+00 -.367E+01 -.628E-04 -.169E-04 0.760E-04 0.621E+02 0.181E+02 -.465E+02 -.690E+02 -.178E+02 0.502E+02 0.693E+01 -.401E+00 -.367E+01 -.628E-04 0.169E-04 0.760E-04 -.621E+02 0.181E+02 0.465E+02 0.690E+02 -.178E+02 -.502E+02 -.693E+01 -.401E+00 0.367E+01 0.628E-04 0.169E-04 -.760E-04 -.202E+02 -.459E+02 -.241E+02 0.216E+02 0.494E+02 0.310E+02 -.139E+01 -.360E+01 -.683E+01 -.151E-03 0.200E-05 0.325E-03 0.202E+02 -.459E+02 0.241E+02 -.216E+02 0.494E+02 -.310E+02 0.139E+01 -.360E+01 0.683E+01 0.151E-03 0.200E-05 -.325E-03 0.202E+02 0.459E+02 0.241E+02 -.216E+02 -.494E+02 -.310E+02 0.139E+01 0.360E+01 0.683E+01 0.151E-03 -.200E-05 -.325E-03 -.202E+02 0.459E+02 -.241E+02 0.216E+02 -.494E+02 0.310E+02 -.139E+01 0.360E+01 -.683E+01 -.151E-03 -.200E-05 0.325E-03 -.470E+02 0.221E+02 0.643E+02 0.518E+02 -.213E+02 -.711E+02 -.482E+01 -.759E+00 0.678E+01 -.444E-03 0.198E-03 -.327E-03 0.470E+02 0.221E+02 -.643E+02 -.518E+02 -.213E+02 0.711E+02 0.482E+01 -.759E+00 -.678E+01 0.444E-03 0.198E-03 0.327E-03 0.470E+02 -.221E+02 -.643E+02 -.518E+02 0.213E+02 0.711E+02 0.482E+01 0.759E+00 -.678E+01 0.444E-03 -.198E-03 0.327E-03 -.470E+02 -.221E+02 0.643E+02 0.518E+02 0.213E+02 -.711E+02 -.482E+01 0.759E+00 0.678E+01 -.444E-03 -.198E-03 -.327E-03 -.384E+02 0.570E+02 -.236E+02 0.421E+02 -.617E+02 0.291E+02 -.367E+01 0.476E+01 -.556E+01 0.693E-04 -.691E-04 -.584E-03 0.384E+02 0.570E+02 0.236E+02 -.421E+02 -.617E+02 -.291E+02 0.367E+01 0.476E+01 0.556E+01 -.694E-04 -.692E-04 0.584E-03 0.384E+02 -.570E+02 0.236E+02 -.421E+02 0.617E+02 -.291E+02 0.367E+01 -.476E+01 0.556E+01 -.693E-04 0.691E-04 0.584E-03 -.384E+02 -.570E+02 -.236E+02 0.421E+02 0.617E+02 0.291E+02 -.367E+01 -.476E+01 -.556E+01 0.694E-04 0.692E-04 -.584E-03 -.237E+01 0.800E+02 -.363E+01 0.303E+01 -.877E+02 0.309E+01 -.693E+00 0.765E+01 0.523E+00 -.361E-03 -.253E-03 0.171E-03 0.237E+01 0.800E+02 0.363E+01 -.303E+01 -.877E+02 -.309E+01 0.693E+00 0.765E+01 -.523E+00 0.361E-03 -.253E-03 -.171E-03 0.237E+01 -.800E+02 0.363E+01 -.303E+01 0.877E+02 -.309E+01 0.693E+00 -.765E+01 -.523E+00 0.361E-03 0.253E-03 -.171E-03 -.237E+01 -.800E+02 -.363E+01 0.303E+01 0.877E+02 0.309E+01 -.693E+00 -.765E+01 0.523E+00 -.361E-03 0.253E-03 0.171E-03 0.447E+02 -.105E+02 0.214E+02 -.514E+02 0.122E+02 -.252E+02 0.667E+01 -.176E+01 0.384E+01 -.560E-03 -.520E-04 0.190E-03 -.447E+02 -.105E+02 -.214E+02 0.514E+02 0.122E+02 0.252E+02 -.667E+01 -.176E+01 -.384E+01 0.560E-03 -.520E-04 -.190E-03 -.447E+02 0.105E+02 -.214E+02 0.514E+02 -.122E+02 0.252E+02 -.667E+01 0.176E+01 -.384E+01 0.560E-03 0.520E-04 -.190E-03 0.447E+02 0.105E+02 0.214E+02 -.514E+02 -.122E+02 -.252E+02 0.667E+01 0.176E+01 0.384E+01 -.560E-03 0.520E-04 0.190E-03 -.591E+02 -.982E-06 0.159E+02 0.661E+02 -.696E-13 -.184E+02 -.702E+01 0.000E+00 0.244E+01 -.440E-03 -.568E-08 -.315E-03 0.591E+02 0.982E-06 -.159E+02 -.661E+02 0.157E-12 0.184E+02 0.702E+01 0.000E+00 -.244E+01 0.440E-03 0.568E-08 0.315E-03 0.134E+02 0.151E-07 -.793E+02 -.139E+02 -.936E-13 0.874E+02 0.440E+00 -.212E-21 -.810E+01 -.232E-03 -.206E-07 0.496E-04 -.134E+02 -.151E-07 0.793E+02 0.139E+02 0.178E-12 -.874E+02 -.440E+00 0.212E-21 0.810E+01 0.232E-03 0.206E-07 -.496E-04 ----------------------------------------------------------------------------------------------- -.328E-10 -.638E-10 0.880E-10 0.195E-13 0.332E-12 0.128E-12 -.555E-16 -.533E-14 0.213E-13 -.693E-11 0.620E-11 0.127E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37866 0.00000 3.89174 -0.003375 0.000000 0.003804 5.49787 0.00000 5.44264 0.003375 0.000000 -0.003804 2.97609 0.00000 8.77771 0.001039 0.000000 -0.000019 15.90045 0.00000 0.55667 -0.001039 0.000000 0.000019 22.86656 4.95075 7.82326 -0.000098 -0.002530 0.001096 15.74711 4.95075 1.41035 0.000098 -0.002530 -0.001096 5.87854 3.04768 1.46073 0.000098 0.002530 -0.001096 12.99799 3.04768 7.87365 -0.000098 0.002530 0.001096 9.43827 0.00000 4.66719 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50398 3.99921 4.69238 0.000000 0.000000 0.000000 14.37255 3.99921 4.64200 0.000000 0.000000 0.000000 19.55692 4.00510 2.20969 -0.010661 -0.005435 -0.000956 19.05675 4.00510 7.02392 0.010661 -0.005435 0.000956 9.18818 3.99333 7.07430 0.010661 0.005435 0.000956 9.68835 3.99333 2.26008 -0.010661 0.005435 -0.000956 21.19376 5.28127 4.76790 0.017426 0.014515 -0.003219 17.41992 5.28127 4.46570 -0.017426 0.014515 0.003219 7.55135 2.71716 4.51609 -0.017426 -0.014515 0.003219 11.32519 2.71716 4.81829 0.017426 -0.014515 -0.003219 16.94465 2.72859 9.23033 -0.009316 0.002517 0.011240 21.66902 2.72859 0.00328 0.009316 0.002517 -0.011240 11.80045 5.26984 0.05366 0.009316 -0.002517 -0.011240 7.07609 5.26984 9.28072 -0.009316 -0.002517 0.011240 3.85651 0.00000 2.55802 -0.000945 0.000000 0.009060 15.02002 0.00000 6.77636 0.000945 0.000000 -0.009060 2.23415 0.00000 5.73193 -0.004321 0.000000 0.010029 16.64239 0.00000 3.60245 0.004321 0.000000 -0.010029 23.23550 6.21369 1.15979 0.005419 0.003718 0.003287 15.37817 6.21369 8.07381 -0.005419 0.003718 -0.003287 5.50961 1.78474 8.12420 -0.005419 -0.003718 -0.003287 13.36693 1.78474 1.21018 0.005419 -0.003718 0.003287 20.33769 3.85126 8.58485 -0.016327 0.009068 -0.008446 18.27598 3.85126 0.64875 0.016327 0.009068 0.008446 8.40741 4.14717 0.69914 0.016327 -0.009068 0.008446 10.46913 4.14717 8.63524 -0.016327 -0.009068 -0.008446 20.77975 4.15476 3.89880 0.008030 0.020527 0.013916 17.83392 4.15476 5.33481 -0.008030 0.020527 -0.013916 7.96536 3.84366 5.38519 -0.008030 -0.020527 -0.013916 10.91118 3.84366 3.94919 0.008030 -0.020527 0.013916 20.61427 5.12184 6.11427 0.011826 -0.001071 -0.011637 17.99940 5.12184 3.11934 -0.011826 -0.001071 0.011637 8.13083 2.87659 3.16972 -0.011826 0.001071 0.011637 10.74571 2.87659 6.16465 0.011826 0.001071 -0.011637 20.75179 6.58073 4.15354 -0.002341 -0.014458 -0.003866 17.86188 6.58073 5.08007 0.002341 -0.014458 0.003866 7.99332 1.41769 5.13045 0.002341 0.014458 0.003866 10.88322 1.41769 4.20393 -0.002341 0.014458 -0.003866 20.29322 1.43701 8.86323 -0.015722 -0.016776 -0.005420 18.32046 1.43701 0.37037 0.015722 -0.016776 0.005420 8.45189 6.56142 0.42076 0.015722 0.016776 0.005420 10.42465 6.56142 8.91362 -0.015722 0.016776 -0.005420 21.13979 2.92524 1.38680 -0.016674 0.000866 0.012490 17.47388 2.92524 7.84681 0.016674 0.000866 -0.012490 7.60531 5.07319 7.89719 0.016674 -0.000866 -0.012490 11.27122 5.07319 1.43718 -0.016674 -0.000866 0.012490 22.68100 5.35346 4.86734 -0.037769 -0.013940 0.005259 15.93267 5.35346 4.36627 0.037769 -0.013940 -0.005259 6.06410 2.64496 4.41666 0.037769 0.013940 -0.005259 12.81244 2.64496 4.91772 -0.037769 0.013940 0.005259 3.40192 2.68317 0.11861 0.024801 0.001434 0.001118 15.47462 2.68317 9.21577 -0.024801 0.001434 -0.001118 25.34319 5.31526 9.16538 -0.024801 -0.001434 -0.001118 13.27048 5.31526 0.06823 0.024801 -0.001434 0.001118 0.69828 0.00000 1.96212 -0.025701 0.000000 -0.022821 18.17825 0.00000 7.37226 0.025701 0.000000 0.022821 9.97282 0.00000 6.62253 0.006544 0.000000 0.006185 8.90372 0.00000 2.71185 -0.006544 0.000000 -0.006185 3.60733 2.74699 6.08212 0.005530 0.007383 0.001675 15.26920 2.74699 3.25226 -0.005530 0.007383 -0.001675 25.13777 5.25144 3.20187 -0.005530 -0.007383 -0.001675 13.47590 5.25144 6.03174 0.005530 -0.007383 0.001675 20.26056 5.81985 1.52336 -0.016231 0.002823 -0.001796 18.35311 5.81985 7.71024 0.016231 0.002823 0.001796 8.48454 2.17858 7.76063 0.016231 -0.002823 0.001796 10.39200 2.17858 1.57375 -0.016231 -0.002823 -0.001796 19.74798 2.26164 6.12659 -0.003800 0.004928 -0.001437 18.86569 2.26164 3.10702 0.003800 0.004928 0.001437 8.99713 5.73678 3.15741 0.003800 -0.004928 0.001437 9.87941 5.73678 6.17697 -0.003800 -0.004928 -0.001437 3.59110 2.98422 3.17332 0.011388 0.009099 0.011292 15.28543 2.98422 6.16106 -0.011388 0.009099 -0.011292 25.15400 5.01420 6.11068 -0.011388 -0.009099 -0.011292 13.45967 5.01420 3.12293 0.011388 -0.009099 0.011292 12.24697 0.00000 7.88523 0.004168 0.000000 -0.003959 6.62956 0.00000 1.44915 -0.004168 0.000000 0.003959 1.66200 0.00000 2.15724 0.012772 0.000000 0.011768 17.21453 0.00000 7.17714 -0.012772 0.000000 -0.011768 0.24646 0.00000 2.82197 -0.006188 0.000000 0.012592 18.63008 0.00000 6.51241 0.006188 0.000000 -0.012592 10.89228 0.00000 7.01523 0.005760 0.000000 0.001989 7.98425 0.00000 2.31915 -0.005760 0.000000 -0.001989 9.38420 0.00000 7.39565 -0.002039 0.000000 0.005327 9.49233 0.00000 1.93873 0.002039 0.000000 -0.005327 4.23410 2.44544 6.80966 -0.000750 -0.002483 -0.001159 14.64244 2.44544 2.52472 0.000750 -0.002483 0.001159 24.51101 5.55298 2.47433 0.000750 0.002483 0.001159 14.10266 5.55298 6.75928 -0.000750 0.002483 -0.001159 3.08320 1.93863 5.84405 0.001982 0.000484 0.004284 15.79333 1.93863 3.49033 -0.001982 0.000484 -0.004284 25.66190 6.05980 3.43994 -0.001982 -0.000484 -0.004284 12.95177 6.05980 5.79367 0.001982 -0.000484 0.004284 21.14422 5.77268 1.08288 0.007085 0.002446 0.007332 17.46946 5.77268 8.15073 -0.007085 0.002446 -0.007332 7.60089 2.22575 8.20112 -0.007085 -0.002446 -0.007332 11.27565 2.22575 1.13326 0.007085 -0.002446 0.007332 20.45747 6.26925 2.38173 0.009874 -0.001884 -0.001655 18.15620 6.26925 6.85188 -0.009874 -0.001884 0.001655 8.28763 1.72918 6.90226 -0.009874 0.001884 0.001655 10.58890 1.72918 2.43212 0.009874 0.001884 -0.001655 20.33198 2.34241 5.34806 -0.003584 0.011331 -0.004573 18.28169 2.34241 3.88554 0.003584 0.011331 0.004573 8.41312 5.65601 3.93593 0.003584 -0.011331 0.004573 10.46341 5.65601 5.39845 -0.003584 -0.011331 -0.004573 20.20927 1.69195 6.77887 0.014921 -0.003453 -0.013275 18.40440 1.69195 2.45473 -0.014921 -0.003453 0.013275 8.53583 6.30648 2.50512 -0.014921 0.003453 0.013275 10.34071 6.30648 6.82926 0.014921 0.003453 -0.013275 3.67246 2.00034 3.09988 -0.003927 0.003309 -0.003359 15.20408 2.00034 6.23449 0.003927 0.003309 0.003359 25.07265 5.99809 6.18411 0.003927 -0.003309 0.003359 13.54103 5.99809 3.04950 -0.003927 -0.003309 -0.003359 22.49083 3.19184 2.58920 0.000590 -0.006220 -0.000653 16.12284 3.19184 6.64441 -0.000590 -0.006220 0.000653 6.25427 4.80658 6.69479 -0.000590 0.006220 0.000653 12.62226 4.80658 2.63959 0.000590 0.006220 -0.000653 13.19514 0.00000 7.58752 -0.005811 0.000000 0.002134 5.68140 0.00000 1.74685 0.005811 0.000000 -0.002134 12.22112 0.00000 8.86673 0.007504 0.000000 -0.006502 6.65542 0.00000 0.46765 -0.007504 0.000000 0.006502 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2251528179 eV energy without entropy= -689.2251528179 energy(sigma->0) = -689.22515282 d Force = 0.8978707E-03[ 0.639E-03, 0.116E-02] d Energy = 0.9121752E-03-0.143E-04 d Force =-0.1481741E+01[-0.148E+01,-0.148E+01] d Ewald =-0.2378290E+01 0.897E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2059496E-02 (-0.1752948E+00) number of electron 559.9999961 magnetization augmentation part 35.1193580 magnetization free energy = -0.676529209546E+03 energy without entropy= -0.676529209546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3037417E-02 (-0.3818412E-02) number of electron 559.9999961 magnetization augmentation part 35.1117618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8907 0.8907 free energy = -0.676532246963E+03 energy without entropy= -0.676532246963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1771146E-03 (-0.9632211E-04) number of electron 559.9999961 magnetization augmentation part 35.1107563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4001 1.0512 1.7490 free energy = -0.676532069849E+03 energy without entropy= -0.676532069849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2774423E-04 (-0.6357135E-04) number of electron 559.9999961 magnetization augmentation part 35.1118414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3320 2.2209 0.9231 0.8521 free energy = -0.676532042104E+03 energy without entropy= -0.676532042104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2102257E-05 (-0.9603028E-05) number of electron 559.9999961 magnetization augmentation part 35.1118414 magnetization free energy = -0.676532044207E+03 energy without entropy= -0.676532044207E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2790 2 -35.2790 3 -34.8964 4 -34.8964 5 -34.8079 6 -34.8079 7 -34.8079 8 -34.8079 9 -38.9111 10 -38.9353 11 -38.8505 12 -38.8505 13 -38.8364 14 -38.8364 15 -38.8364 16 -38.8364 17 -95.0289 18 -95.0289 19 -95.0289 20 -95.0289 21 -94.6796 22 -94.6797 23 -94.6796 24 -94.6797 25 -93.7658 26 -93.7658 27 -93.2328 28 -93.2328 29 -93.0970 30 -93.0970 31 -93.0970 32 -93.0970 33 -74.2666 34 -74.2666 35 -74.2666 36 -74.2666 37 -74.5601 38 -74.5601 39 -74.5601 40 -74.5601 41 -74.5070 42 -74.5070 43 -74.5070 44 -74.5070 45 -74.7094 46 -74.7094 47 -74.7094 48 -74.7094 49 -74.3880 50 -74.3880 51 -74.3880 52 -74.3880 53 -74.3632 54 -74.3632 55 -74.3632 56 -74.3632 57 -74.6026 58 -74.6026 59 -74.6026 60 -74.6026 61 -74.0087 62 -74.0087 63 -74.0087 64 -74.0087 65 -75.0224 66 -75.0224 67 -74.7075 68 -74.7075 69 -74.9490 70 -74.9490 71 -74.9490 72 -74.9490 73 -74.6939 74 -74.6939 75 -74.6939 76 -74.6939 77 -75.2792 78 -75.2792 79 -75.2792 80 -75.2792 81 -74.9339 82 -74.9338 83 -74.9339 84 -74.9338 85 -74.9396 86 -74.9396 87 -38.5145 88 -38.5145 89 -38.9590 90 -38.9590 91 -37.8408 92 -37.8408 93 -38.7866 94 -38.7866 95 -38.0834 96 -38.0835 97 -38.0834 98 -38.0835 99 -38.4186 100 -38.4186 101 -38.4186 102 -38.4186 103 -38.0881 104 -38.0881 105 -38.0881 106 -38.0881 107 -38.3101 108 -38.3100 109 -38.3101 110 -38.3100 111 -38.9452 112 -38.9452 113 -38.9452 114 -38.9452 115 -38.8019 116 -38.8019 117 -38.8019 118 -38.8019 119 -38.4254 120 -38.4254 121 -38.4254 122 -38.4254 123 -38.2285 124 -38.2285 125 -38.2285 126 -38.2285 127 -38.4173 128 -38.4173 129 -38.5919 130 -38.5919 E-fermi : -0.0498 XC(G=0): -8.6638 alpha+bet : -7.9117 Fermi energy: -0.0497822765 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0029 2.00000 2 -28.0029 2.00000 3 -27.6399 2.00000 4 -27.6398 2.00000 5 -27.5460 2.00000 6 -27.5460 2.00000 7 -27.5397 2.00000 8 -27.5396 2.00000 9 -23.4799 2.00000 10 -23.4703 2.00000 11 -23.4103 2.00000 12 -23.4070 2.00000 13 -23.1145 2.00000 14 -23.1090 2.00000 15 -23.0557 2.00000 16 -23.0509 2.00000 17 -20.0302 2.00000 18 -20.0021 2.00000 19 -19.9542 2.00000 20 -19.9205 2.00000 21 -19.7925 2.00000 22 -19.7715 2.00000 23 -19.7347 2.00000 24 -19.7318 2.00000 25 -19.6940 2.00000 26 -19.6675 2.00000 27 -19.6266 2.00000 28 -19.6234 2.00000 29 -19.5666 2.00000 30 -19.5613 2.00000 31 -19.5465 2.00000 32 -19.5366 2.00000 33 -19.5322 2.00000 34 -19.5009 2.00000 35 -19.4962 2.00000 36 -19.4899 2.00000 37 -19.3168 2.00000 38 -19.2851 2.00000 39 -19.2406 2.00000 40 -19.2361 2.00000 41 -19.2325 2.00000 42 -19.2228 2.00000 43 -19.1932 2.00000 44 -19.1920 2.00000 45 -19.1886 2.00000 46 -19.1763 2.00000 47 -19.1200 2.00000 48 -19.1157 2.00000 49 -19.0902 2.00000 50 -19.0557 2.00000 51 -18.9608 2.00000 52 -18.9257 2.00000 53 -18.9190 2.00000 54 -18.9152 2.00000 55 -18.8738 2.00000 56 -18.8594 2.00000 57 -18.8561 2.00000 58 -18.8558 2.00000 59 -18.8069 2.00000 60 -18.7887 2.00000 61 -18.7515 2.00000 62 -18.7305 2.00000 63 -13.4428 2.00000 64 -13.4414 2.00000 65 -12.8784 2.00000 66 -12.8723 2.00000 67 -12.8254 2.00000 68 -12.8219 2.00000 69 -12.7355 2.00000 70 -12.7331 2.00000 71 -11.5153 2.00000 72 -11.5152 2.00000 73 -11.5081 2.00000 74 -11.5058 2.00000 75 -11.4768 2.00000 76 -11.4768 2.00000 77 -11.1805 2.00000 78 -11.1754 2.00000 79 -11.1545 2.00000 80 -11.1492 2.00000 81 -11.1480 2.00000 82 -11.1437 2.00000 83 -11.1242 2.00000 84 -11.1209 2.00000 85 -11.0954 2.00000 86 -11.0919 2.00000 87 -11.0669 2.00000 88 -11.0627 2.00000 89 -11.0432 2.00000 90 -11.0387 2.00000 91 -11.0370 2.00000 92 -11.0368 2.00000 93 -11.0271 2.00000 94 -11.0252 2.00000 95 -9.4960 2.00000 96 -9.3187 2.00000 97 -9.2877 2.00000 98 -9.1121 2.00000 99 -9.0523 2.00000 100 -8.8112 2.00000 101 -8.8071 2.00000 102 -8.6609 2.00000 103 -8.1028 2.00000 104 -7.9539 2.00000 105 -7.8587 2.00000 106 -7.7205 2.00000 107 -7.6943 2.00000 108 -7.6882 2.00000 109 -7.6631 2.00000 110 -7.6292 2.00000 111 -7.5964 2.00000 112 -7.5274 2.00000 113 -7.4833 2.00000 114 -7.4705 2.00000 115 -7.4500 2.00000 116 -7.4364 2.00000 117 -7.4145 2.00000 118 -7.3471 2.00000 119 -7.3404 2.00000 120 -7.3086 2.00000 121 -7.2640 2.00000 122 -7.1906 2.00000 123 -7.1783 2.00000 124 -7.0741 2.00000 125 -7.0349 2.00000 126 -6.9786 2.00000 127 -6.9703 2.00000 128 -6.8541 2.00000 129 -6.7959 2.00000 130 -6.7439 2.00000 131 -6.6535 2.00000 132 -6.6529 2.00000 133 -6.6421 2.00000 134 -6.5970 2.00000 135 -6.5719 2.00000 136 -6.5311 2.00000 137 -6.3764 2.00000 138 -6.3763 2.00000 139 -6.3320 2.00000 140 -6.2452 2.00000 141 -6.2197 2.00000 142 -6.1950 2.00000 143 -6.1007 2.00000 144 -6.0907 2.00000 145 -5.9339 2.00000 146 -5.9331 2.00000 147 -5.7437 2.00000 148 -5.7016 2.00000 149 -5.3600 2.00000 150 -5.3195 2.00000 151 -5.1911 2.00000 152 -5.1723 2.00000 153 -4.9454 2.00000 154 -4.8672 2.00000 155 -4.8627 2.00000 156 -4.8469 2.00000 157 -4.7729 2.00000 158 -4.6963 2.00000 159 -4.6564 2.00000 160 -4.5990 2.00000 161 -4.5929 2.00000 162 -4.5507 2.00000 163 -4.4491 2.00000 164 -4.4403 2.00000 165 -4.3384 2.00000 166 -4.3046 2.00000 167 -4.1440 2.00000 168 -4.1293 2.00000 169 -3.8353 2.00000 170 -3.7582 2.00000 171 -3.7454 2.00000 172 -3.7181 2.00000 173 -3.6544 2.00000 174 -3.6127 2.00000 175 -3.5466 2.00000 176 -3.5018 2.00000 177 -3.4904 2.00000 178 -3.4525 2.00000 179 -3.4289 2.00000 180 -3.3658 2.00000 181 -3.2760 2.00000 182 -3.2719 2.00000 183 -3.2399 2.00000 184 -3.2291 2.00000 185 -3.2194 2.00000 186 -3.1982 2.00000 187 -3.1893 2.00000 188 -3.1511 2.00000 189 -3.1312 2.00000 190 -3.1025 2.00000 191 -3.0805 2.00000 192 -3.0021 2.00000 193 -2.9870 2.00000 194 -2.9846 2.00000 195 -2.9124 2.00000 196 -2.8693 2.00000 197 -2.8370 2.00000 198 -2.8304 2.00000 199 -2.8228 2.00000 200 -2.7583 2.00000 201 -2.7482 2.00000 202 -2.6939 2.00000 203 -2.5810 2.00000 204 -2.5672 2.00000 205 -2.5563 2.00000 206 -2.5243 2.00000 207 -2.5218 2.00000 208 -2.5013 2.00000 209 -2.4015 2.00000 210 -2.3801 2.00000 211 -2.3313 2.00000 212 -2.3088 2.00000 213 -2.2729 2.00000 214 -2.2484 2.00000 215 -2.2358 2.00000 216 -2.2329 2.00000 217 -2.1573 2.00000 218 -2.1320 2.00000 219 -2.0841 2.00000 220 -2.0192 2.00000 221 -1.9642 2.00000 222 -1.9587 2.00000 223 -1.9122 2.00000 224 -1.7772 2.00000 225 -1.7754 2.00000 226 -1.7534 2.00000 227 -1.7437 2.00000 228 -1.7068 2.00000 229 -1.5978 2.00000 230 -1.5851 2.00000 231 -1.5606 2.00000 232 -1.5497 2.00000 233 -1.5136 2.00000 234 -1.5010 2.00000 235 -1.4153 2.00000 236 -1.3936 2.00000 237 -1.3425 2.00000 238 -1.2892 2.00000 239 -1.2783 2.00000 240 -1.2375 2.00000 241 -1.2232 2.00000 242 -1.2036 2.00000 243 -1.2002 2.00000 244 -1.1980 2.00000 245 -1.1514 2.00000 246 -1.1038 2.00000 247 -1.1033 2.00000 248 -1.0772 2.00000 249 -1.0688 2.00000 250 -1.0620 2.00000 251 -1.0533 2.00000 252 -0.9867 2.00000 253 -0.9817 2.00000 254 -0.9611 2.00000 255 -0.9499 2.00000 256 -0.9282 2.00000 257 -0.9196 2.00000 258 -0.8934 2.00000 259 -0.8827 2.00000 260 -0.8735 2.00000 261 -0.8585 2.00000 262 -0.8566 2.00000 263 -0.8467 2.00000 264 -0.8294 2.00000 265 -0.8171 2.00000 266 -0.8137 2.00000 267 -0.7495 2.00000 268 -0.7319 2.00000 269 -0.7158 2.00000 270 -0.7101 2.00000 271 -0.6654 2.00000 272 -0.6559 2.00000 273 -0.6525 2.00000 274 -0.6453 2.00000 275 -0.5740 2.00000 276 -0.5564 2.00000 277 -0.5365 2.00000 278 -0.5316 2.00000 279 -0.3683 2.00000 280 -0.3508 2.00000 281 4.6467 0.00000 282 5.7745 0.00000 283 5.9955 0.00000 284 6.2774 0.00000 285 6.3892 0.00000 286 6.5876 0.00000 287 6.6199 0.00000 288 6.7125 0.00000 289 6.8782 0.00000 290 6.9208 0.00000 291 7.0794 0.00000 292 7.1350 0.00000 293 7.1400 0.00000 294 7.2158 0.00000 295 7.3152 0.00000 296 7.3167 0.00000 297 7.3684 0.00000 298 7.3998 0.00000 299 7.6146 0.00000 300 7.6658 0.00000 301 7.6683 0.00000 302 7.6912 0.00000 303 7.7728 0.00000 304 7.7730 0.00000 305 7.7891 0.00000 306 7.8100 0.00000 307 7.8209 0.00000 308 7.8935 0.00000 309 7.9318 0.00000 310 7.9832 0.00000 311 8.0127 0.00000 312 8.0158 0.00000 313 8.0211 0.00000 314 8.0749 0.00000 315 8.1307 0.00000 316 8.1345 0.00000 317 8.1426 0.00000 318 8.1778 0.00000 319 8.2028 0.00000 320 8.2649 0.00000 321 8.2701 0.00000 322 8.2828 0.00000 323 8.3330 0.00000 324 8.4239 0.00000 325 8.4298 0.00000 326 8.4339 0.00000 327 8.4648 0.00000 328 8.4973 0.00000 329 8.5199 0.00000 330 8.6068 0.00000 331 8.6635 0.00000 332 8.6731 0.00000 333 8.6884 0.00000 334 8.6903 0.00000 335 8.7439 0.00000 336 8.7633 0.00000 337 8.7930 0.00000 338 8.7967 0.00000 339 8.9281 0.00000 340 8.9283 0.00000 341 8.9348 0.00000 342 8.9492 0.00000 343 8.9781 0.00000 344 9.0027 0.00000 345 9.0374 0.00000 346 9.0596 0.00000 347 9.1169 0.00000 348 9.1654 0.00000 349 9.1719 0.00000 350 9.1987 0.00000 351 9.2198 0.00000 352 9.2599 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0029 2.00000 2 -28.0029 2.00000 3 -27.6399 2.00000 4 -27.6399 2.00000 5 -27.5460 2.00000 6 -27.5460 2.00000 7 -27.5397 2.00000 8 -27.5397 2.00000 9 -23.4791 2.00000 10 -23.4711 2.00000 11 -23.4111 2.00000 12 -23.4062 2.00000 13 -23.1150 2.00000 14 -23.1085 2.00000 15 -23.0551 2.00000 16 -23.0515 2.00000 17 -20.0299 2.00000 18 -20.0025 2.00000 19 -19.9537 2.00000 20 -19.9212 2.00000 21 -19.7907 2.00000 22 -19.7709 2.00000 23 -19.7351 2.00000 24 -19.7336 2.00000 25 -19.6941 2.00000 26 -19.6659 2.00000 27 -19.6266 2.00000 28 -19.6260 2.00000 29 -19.5647 2.00000 30 -19.5629 2.00000 31 -19.5510 2.00000 32 -19.5342 2.00000 33 -19.5293 2.00000 34 -19.5003 2.00000 35 -19.4947 2.00000 36 -19.4918 2.00000 37 -19.3140 2.00000 38 -19.2878 2.00000 39 -19.2436 2.00000 40 -19.2354 2.00000 41 -19.2297 2.00000 42 -19.2261 2.00000 43 -19.1961 2.00000 44 -19.1917 2.00000 45 -19.1858 2.00000 46 -19.1744 2.00000 47 -19.1223 2.00000 48 -19.1145 2.00000 49 -19.0831 2.00000 50 -19.0613 2.00000 51 -18.9605 2.00000 52 -18.9257 2.00000 53 -18.9197 2.00000 54 -18.9155 2.00000 55 -18.8743 2.00000 56 -18.8585 2.00000 57 -18.8566 2.00000 58 -18.8549 2.00000 59 -18.8068 2.00000 60 -18.7887 2.00000 61 -18.7517 2.00000 62 -18.7305 2.00000 63 -13.4421 2.00000 64 -13.4420 2.00000 65 -12.8758 2.00000 66 -12.8751 2.00000 67 -12.8239 2.00000 68 -12.8234 2.00000 69 -12.7344 2.00000 70 -12.7338 2.00000 71 -11.5156 2.00000 72 -11.5152 2.00000 73 -11.5074 2.00000 74 -11.5065 2.00000 75 -11.4769 2.00000 76 -11.4767 2.00000 77 -11.1783 2.00000 78 -11.1781 2.00000 79 -11.1545 2.00000 80 -11.1543 2.00000 81 -11.1424 2.00000 82 -11.1423 2.00000 83 -11.1239 2.00000 84 -11.1236 2.00000 85 -11.0932 2.00000 86 -11.0932 2.00000 87 -11.0648 2.00000 88 -11.0647 2.00000 89 -11.0415 2.00000 90 -11.0410 2.00000 91 -11.0371 2.00000 92 -11.0369 2.00000 93 -11.0260 2.00000 94 -11.0260 2.00000 95 -9.4874 2.00000 96 -9.3384 2.00000 97 -9.2751 2.00000 98 -9.1405 2.00000 99 -9.0000 2.00000 100 -8.8625 2.00000 101 -8.7805 2.00000 102 -8.6634 2.00000 103 -8.0890 2.00000 104 -7.9786 2.00000 105 -7.8608 2.00000 106 -7.7075 2.00000 107 -7.6954 2.00000 108 -7.6856 2.00000 109 -7.6536 2.00000 110 -7.6458 2.00000 111 -7.5665 2.00000 112 -7.5554 2.00000 113 -7.4911 2.00000 114 -7.4520 2.00000 115 -7.4407 2.00000 116 -7.4332 2.00000 117 -7.3843 2.00000 118 -7.3754 2.00000 119 -7.3312 2.00000 120 -7.3226 2.00000 121 -7.2529 2.00000 122 -7.1934 2.00000 123 -7.1623 2.00000 124 -7.0957 2.00000 125 -7.0235 2.00000 126 -6.9930 2.00000 127 -6.9802 2.00000 128 -6.9386 2.00000 129 -6.7469 2.00000 130 -6.7181 2.00000 131 -6.6801 2.00000 132 -6.6506 2.00000 133 -6.6165 2.00000 134 -6.5760 2.00000 135 -6.5631 2.00000 136 -6.5286 2.00000 137 -6.4234 2.00000 138 -6.3491 2.00000 139 -6.3420 2.00000 140 -6.2370 2.00000 141 -6.2306 2.00000 142 -6.1965 2.00000 143 -6.0956 2.00000 144 -6.0929 2.00000 145 -5.9418 2.00000 146 -5.9236 2.00000 147 -5.7346 2.00000 148 -5.7108 2.00000 149 -5.3485 2.00000 150 -5.3262 2.00000 151 -5.2147 2.00000 152 -5.1684 2.00000 153 -4.9157 2.00000 154 -4.8997 2.00000 155 -4.8454 2.00000 156 -4.8036 2.00000 157 -4.7654 2.00000 158 -4.7354 2.00000 159 -4.6230 2.00000 160 -4.6074 2.00000 161 -4.5917 2.00000 162 -4.5762 2.00000 163 -4.4462 2.00000 164 -4.4367 2.00000 165 -4.3331 2.00000 166 -4.3293 2.00000 167 -4.1526 2.00000 168 -4.1242 2.00000 169 -3.8456 2.00000 170 -3.7721 2.00000 171 -3.7258 2.00000 172 -3.7137 2.00000 173 -3.6464 2.00000 174 -3.6195 2.00000 175 -3.5645 2.00000 176 -3.5278 2.00000 177 -3.4701 2.00000 178 -3.4609 2.00000 179 -3.4203 2.00000 180 -3.3849 2.00000 181 -3.2752 2.00000 182 -3.2474 2.00000 183 -3.2366 2.00000 184 -3.2231 2.00000 185 -3.1990 2.00000 186 -3.1849 2.00000 187 -3.1745 2.00000 188 -3.1719 2.00000 189 -3.1388 2.00000 190 -3.1015 2.00000 191 -3.0819 2.00000 192 -2.9994 2.00000 193 -2.9930 2.00000 194 -2.9639 2.00000 195 -2.9305 2.00000 196 -2.8910 2.00000 197 -2.8768 2.00000 198 -2.8263 2.00000 199 -2.7980 2.00000 200 -2.7393 2.00000 201 -2.7191 2.00000 202 -2.7076 2.00000 203 -2.5717 2.00000 204 -2.5607 2.00000 205 -2.5471 2.00000 206 -2.5319 2.00000 207 -2.5232 2.00000 208 -2.5071 2.00000 209 -2.4131 2.00000 210 -2.3750 2.00000 211 -2.3182 2.00000 212 -2.3163 2.00000 213 -2.2721 2.00000 214 -2.2587 2.00000 215 -2.2195 2.00000 216 -2.2156 2.00000 217 -2.1624 2.00000 218 -2.1386 2.00000 219 -2.1236 2.00000 220 -2.0046 2.00000 221 -1.9734 2.00000 222 -1.9532 2.00000 223 -1.9008 2.00000 224 -1.7871 2.00000 225 -1.7832 2.00000 226 -1.7495 2.00000 227 -1.7336 2.00000 228 -1.7229 2.00000 229 -1.5940 2.00000 230 -1.5909 2.00000 231 -1.5457 2.00000 232 -1.5411 2.00000 233 -1.5242 2.00000 234 -1.4704 2.00000 235 -1.4167 2.00000 236 -1.4071 2.00000 237 -1.3428 2.00000 238 -1.2959 2.00000 239 -1.2852 2.00000 240 -1.2303 2.00000 241 -1.2293 2.00000 242 -1.2059 2.00000 243 -1.1947 2.00000 244 -1.1795 2.00000 245 -1.1483 2.00000 246 -1.1236 2.00000 247 -1.1074 2.00000 248 -1.0993 2.00000 249 -1.0657 2.00000 250 -1.0374 2.00000 251 -1.0280 2.00000 252 -1.0228 2.00000 253 -0.9957 2.00000 254 -0.9659 2.00000 255 -0.9427 2.00000 256 -0.9304 2.00000 257 -0.9266 2.00000 258 -0.9012 2.00000 259 -0.9006 2.00000 260 -0.8730 2.00000 261 -0.8686 2.00000 262 -0.8276 2.00000 263 -0.8238 2.00000 264 -0.8069 2.00000 265 -0.7977 2.00000 266 -0.7861 2.00000 267 -0.7756 2.00000 268 -0.7376 2.00000 269 -0.7257 2.00000 270 -0.7231 2.00000 271 -0.6809 2.00000 272 -0.6559 2.00000 273 -0.6558 2.00000 274 -0.6459 2.00000 275 -0.5771 2.00000 276 -0.5658 2.00000 277 -0.5610 2.00000 278 -0.4747 2.00000 279 -0.3771 2.00000 280 -0.3641 2.00000 281 4.9945 0.00000 282 5.1725 0.00000 283 6.0972 0.00000 284 6.1775 0.00000 285 6.4091 0.00000 286 6.5882 0.00000 287 6.6347 0.00000 288 6.7818 0.00000 289 6.9299 0.00000 290 7.0477 0.00000 291 7.1024 0.00000 292 7.1943 0.00000 293 7.2721 0.00000 294 7.2845 0.00000 295 7.3151 0.00000 296 7.3647 0.00000 297 7.3862 0.00000 298 7.4850 0.00000 299 7.5547 0.00000 300 7.5579 0.00000 301 7.6235 0.00000 302 7.6331 0.00000 303 7.7122 0.00000 304 7.7645 0.00000 305 7.7699 0.00000 306 7.8055 0.00000 307 7.8801 0.00000 308 7.9063 0.00000 309 7.9073 0.00000 310 7.9399 0.00000 311 7.9658 0.00000 312 7.9952 0.00000 313 8.0267 0.00000 314 8.0394 0.00000 315 8.0851 0.00000 316 8.0903 0.00000 317 8.1353 0.00000 318 8.1947 0.00000 319 8.2129 0.00000 320 8.2524 0.00000 321 8.2976 0.00000 322 8.3077 0.00000 323 8.3556 0.00000 324 8.3868 0.00000 325 8.4430 0.00000 326 8.4492 0.00000 327 8.4797 0.00000 328 8.4869 0.00000 329 8.5222 0.00000 330 8.5409 0.00000 331 8.5828 0.00000 332 8.6385 0.00000 333 8.6510 0.00000 334 8.7163 0.00000 335 8.7320 0.00000 336 8.8053 0.00000 337 8.8098 0.00000 338 8.8420 0.00000 339 8.8698 0.00000 340 8.9375 0.00000 341 8.9488 0.00000 342 8.9758 0.00000 343 8.9790 0.00000 344 9.0058 0.00000 345 9.0299 0.00000 346 9.0331 0.00000 347 9.1344 0.00000 348 9.1716 0.00000 349 9.1950 0.00000 350 9.2063 0.00000 351 9.2167 0.00000 352 9.2723 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0029 2.00000 2 -28.0029 2.00000 3 -27.6399 2.00000 4 -27.6399 2.00000 5 -27.5460 2.00000 6 -27.5460 2.00000 7 -27.5397 2.00000 8 -27.5396 2.00000 9 -23.4784 2.00000 10 -23.4719 2.00000 11 -23.4120 2.00000 12 -23.4054 2.00000 13 -23.1156 2.00000 14 -23.1079 2.00000 15 -23.0546 2.00000 16 -23.0521 2.00000 17 -20.0306 2.00000 18 -20.0017 2.00000 19 -19.9539 2.00000 20 -19.9209 2.00000 21 -19.7890 2.00000 22 -19.7711 2.00000 23 -19.7368 2.00000 24 -19.7338 2.00000 25 -19.6944 2.00000 26 -19.6645 2.00000 27 -19.6282 2.00000 28 -19.6269 2.00000 29 -19.5643 2.00000 30 -19.5618 2.00000 31 -19.5556 2.00000 32 -19.5333 2.00000 33 -19.5248 2.00000 34 -19.5032 2.00000 35 -19.4952 2.00000 36 -19.4901 2.00000 37 -19.3099 2.00000 38 -19.2903 2.00000 39 -19.2484 2.00000 40 -19.2370 2.00000 41 -19.2285 2.00000 42 -19.2249 2.00000 43 -19.1989 2.00000 44 -19.1892 2.00000 45 -19.1841 2.00000 46 -19.1743 2.00000 47 -19.1278 2.00000 48 -19.1060 2.00000 49 -19.0786 2.00000 50 -19.0682 2.00000 51 -18.9608 2.00000 52 -18.9249 2.00000 53 -18.9199 2.00000 54 -18.9163 2.00000 55 -18.8748 2.00000 56 -18.8579 2.00000 57 -18.8570 2.00000 58 -18.8543 2.00000 59 -18.8067 2.00000 60 -18.7888 2.00000 61 -18.7520 2.00000 62 -18.7306 2.00000 63 -13.4428 2.00000 64 -13.4413 2.00000 65 -12.8782 2.00000 66 -12.8728 2.00000 67 -12.8247 2.00000 68 -12.8222 2.00000 69 -12.7359 2.00000 70 -12.7324 2.00000 71 -11.5160 2.00000 72 -11.5150 2.00000 73 -11.5072 2.00000 74 -11.5066 2.00000 75 -11.4769 2.00000 76 -11.4766 2.00000 77 -11.1803 2.00000 78 -11.1756 2.00000 79 -11.1541 2.00000 80 -11.1501 2.00000 81 -11.1486 2.00000 82 -11.1431 2.00000 83 -11.1251 2.00000 84 -11.1203 2.00000 85 -11.0950 2.00000 86 -11.0929 2.00000 87 -11.0671 2.00000 88 -11.0624 2.00000 89 -11.0437 2.00000 90 -11.0381 2.00000 91 -11.0378 2.00000 92 -11.0363 2.00000 93 -11.0271 2.00000 94 -11.0252 2.00000 95 -9.4954 2.00000 96 -9.3131 2.00000 97 -9.2789 2.00000 98 -9.1276 2.00000 99 -9.0243 2.00000 100 -8.8500 2.00000 101 -8.8426 2.00000 102 -8.6090 2.00000 103 -8.0944 2.00000 104 -7.9668 2.00000 105 -7.8661 2.00000 106 -7.7388 2.00000 107 -7.6900 2.00000 108 -7.6846 2.00000 109 -7.6532 2.00000 110 -7.6307 2.00000 111 -7.6170 2.00000 112 -7.4996 2.00000 113 -7.4709 2.00000 114 -7.4561 2.00000 115 -7.4366 2.00000 116 -7.4313 2.00000 117 -7.4035 2.00000 118 -7.3587 2.00000 119 -7.3269 2.00000 120 -7.3097 2.00000 121 -7.2522 2.00000 122 -7.2243 2.00000 123 -7.1999 2.00000 124 -7.0952 2.00000 125 -7.0287 2.00000 126 -6.9809 2.00000 127 -6.9586 2.00000 128 -6.8927 2.00000 129 -6.8243 2.00000 130 -6.7506 2.00000 131 -6.6432 2.00000 132 -6.6344 2.00000 133 -6.6133 2.00000 134 -6.5658 2.00000 135 -6.5450 2.00000 136 -6.5433 2.00000 137 -6.4219 2.00000 138 -6.3704 2.00000 139 -6.3394 2.00000 140 -6.2343 2.00000 141 -6.2281 2.00000 142 -6.1898 2.00000 143 -6.1048 2.00000 144 -6.0869 2.00000 145 -5.9519 2.00000 146 -5.9116 2.00000 147 -5.7256 2.00000 148 -5.7199 2.00000 149 -5.3758 2.00000 150 -5.2787 2.00000 151 -5.2390 2.00000 152 -5.1650 2.00000 153 -4.9446 2.00000 154 -4.8947 2.00000 155 -4.8095 2.00000 156 -4.7985 2.00000 157 -4.7814 2.00000 158 -4.6881 2.00000 159 -4.6722 2.00000 160 -4.5863 2.00000 161 -4.5856 2.00000 162 -4.5792 2.00000 163 -4.5164 2.00000 164 -4.3755 2.00000 165 -4.3474 2.00000 166 -4.3361 2.00000 167 -4.1575 2.00000 168 -4.1192 2.00000 169 -3.8604 2.00000 170 -3.7480 2.00000 171 -3.7459 2.00000 172 -3.7061 2.00000 173 -3.6512 2.00000 174 -3.6382 2.00000 175 -3.5314 2.00000 176 -3.5130 2.00000 177 -3.4991 2.00000 178 -3.4338 2.00000 179 -3.4153 2.00000 180 -3.4056 2.00000 181 -3.2933 2.00000 182 -3.2711 2.00000 183 -3.2389 2.00000 184 -3.2194 2.00000 185 -3.1968 2.00000 186 -3.1780 2.00000 187 -3.1763 2.00000 188 -3.1628 2.00000 189 -3.1059 2.00000 190 -3.1005 2.00000 191 -3.0901 2.00000 192 -3.0246 2.00000 193 -3.0082 2.00000 194 -2.9514 2.00000 195 -2.9150 2.00000 196 -2.8851 2.00000 197 -2.8592 2.00000 198 -2.8141 2.00000 199 -2.7944 2.00000 200 -2.7399 2.00000 201 -2.7329 2.00000 202 -2.6860 2.00000 203 -2.5833 2.00000 204 -2.5686 2.00000 205 -2.5535 2.00000 206 -2.5413 2.00000 207 -2.5205 2.00000 208 -2.4891 2.00000 209 -2.4255 2.00000 210 -2.3728 2.00000 211 -2.3354 2.00000 212 -2.2853 2.00000 213 -2.2752 2.00000 214 -2.2749 2.00000 215 -2.2095 2.00000 216 -2.2037 2.00000 217 -2.2026 2.00000 218 -2.1149 2.00000 219 -2.0758 2.00000 220 -2.0321 2.00000 221 -1.9627 2.00000 222 -1.9599 2.00000 223 -1.9149 2.00000 224 -1.7986 2.00000 225 -1.7767 2.00000 226 -1.7705 2.00000 227 -1.7491 2.00000 228 -1.7089 2.00000 229 -1.6000 2.00000 230 -1.5750 2.00000 231 -1.5507 2.00000 232 -1.5303 2.00000 233 -1.5292 2.00000 234 -1.4639 2.00000 235 -1.4145 2.00000 236 -1.4018 2.00000 237 -1.3542 2.00000 238 -1.2915 2.00000 239 -1.2778 2.00000 240 -1.2647 2.00000 241 -1.2384 2.00000 242 -1.2073 2.00000 243 -1.1876 2.00000 244 -1.1867 2.00000 245 -1.1441 2.00000 246 -1.1314 2.00000 247 -1.0890 2.00000 248 -1.0820 2.00000 249 -1.0765 2.00000 250 -1.0543 2.00000 251 -1.0257 2.00000 252 -1.0078 2.00000 253 -0.9710 2.00000 254 -0.9693 2.00000 255 -0.9474 2.00000 256 -0.9193 2.00000 257 -0.9181 2.00000 258 -0.9040 2.00000 259 -0.9008 2.00000 260 -0.8932 2.00000 261 -0.8777 2.00000 262 -0.8430 2.00000 263 -0.8383 2.00000 264 -0.8121 2.00000 265 -0.7988 2.00000 266 -0.7741 2.00000 267 -0.7731 2.00000 268 -0.7224 2.00000 269 -0.7120 2.00000 270 -0.7013 2.00000 271 -0.6894 2.00000 272 -0.6741 2.00000 273 -0.6540 2.00000 274 -0.6479 2.00000 275 -0.5877 2.00000 276 -0.5644 2.00000 277 -0.5608 2.00000 278 -0.4861 2.00000 279 -0.3730 2.00000 280 -0.3539 2.00000 281 5.1744 0.00000 282 5.3926 0.00000 283 5.4393 0.00000 284 5.9726 0.00000 285 6.5276 0.00000 286 6.6580 0.00000 287 6.8619 0.00000 288 6.9399 0.00000 289 6.9514 0.00000 290 7.1059 0.00000 291 7.1199 0.00000 292 7.1360 0.00000 293 7.2586 0.00000 294 7.3465 0.00000 295 7.3592 0.00000 296 7.3828 0.00000 297 7.4020 0.00000 298 7.4521 0.00000 299 7.4572 0.00000 300 7.5388 0.00000 301 7.5610 0.00000 302 7.7239 0.00000 303 7.7502 0.00000 304 7.7555 0.00000 305 7.7713 0.00000 306 7.8195 0.00000 307 7.8325 0.00000 308 7.9055 0.00000 309 7.9233 0.00000 310 7.9427 0.00000 311 7.9631 0.00000 312 7.9755 0.00000 313 8.0293 0.00000 314 8.0500 0.00000 315 8.0664 0.00000 316 8.0798 0.00000 317 8.1358 0.00000 318 8.1562 0.00000 319 8.1799 0.00000 320 8.2393 0.00000 321 8.2437 0.00000 322 8.2513 0.00000 323 8.3904 0.00000 324 8.4238 0.00000 325 8.4322 0.00000 326 8.4474 0.00000 327 8.4843 0.00000 328 8.4894 0.00000 329 8.5813 0.00000 330 8.5871 0.00000 331 8.6254 0.00000 332 8.6621 0.00000 333 8.6908 0.00000 334 8.7471 0.00000 335 8.7580 0.00000 336 8.7907 0.00000 337 8.7953 0.00000 338 8.8110 0.00000 339 8.8219 0.00000 340 8.8382 0.00000 341 8.8943 0.00000 342 8.8992 0.00000 343 8.9188 0.00000 344 9.0461 0.00000 345 9.0485 0.00000 346 9.0490 0.00000 347 9.0595 0.00000 348 9.0895 0.00000 349 9.1260 0.00000 350 9.2291 0.00000 351 9.2306 0.00000 352 9.2391 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0029 2.00000 2 -28.0029 2.00000 3 -27.6399 2.00000 4 -27.6398 2.00000 5 -27.5460 2.00000 6 -27.5460 2.00000 7 -27.5397 2.00000 8 -27.5396 2.00000 9 -23.4796 2.00000 10 -23.4701 2.00000 11 -23.4101 2.00000 12 -23.4069 2.00000 13 -23.1148 2.00000 14 -23.1093 2.00000 15 -23.0558 2.00000 16 -23.0510 2.00000 17 -20.0374 2.00000 18 -20.0104 2.00000 19 -19.9475 2.00000 20 -19.9120 2.00000 21 -19.7869 2.00000 22 -19.7784 2.00000 23 -19.7323 2.00000 24 -19.7296 2.00000 25 -19.6877 2.00000 26 -19.6722 2.00000 27 -19.6265 2.00000 28 -19.6228 2.00000 29 -19.5659 2.00000 30 -19.5608 2.00000 31 -19.5548 2.00000 32 -19.5505 2.00000 33 -19.5281 2.00000 34 -19.4996 2.00000 35 -19.4922 2.00000 36 -19.4779 2.00000 37 -19.3129 2.00000 38 -19.2837 2.00000 39 -19.2402 2.00000 40 -19.2359 2.00000 41 -19.2316 2.00000 42 -19.2235 2.00000 43 -19.1960 2.00000 44 -19.1948 2.00000 45 -19.1880 2.00000 46 -19.1647 2.00000 47 -19.1171 2.00000 48 -19.1154 2.00000 49 -19.0975 2.00000 50 -19.0604 2.00000 51 -18.9598 2.00000 52 -18.9280 2.00000 53 -18.9202 2.00000 54 -18.9178 2.00000 55 -18.8740 2.00000 56 -18.8599 2.00000 57 -18.8592 2.00000 58 -18.8559 2.00000 59 -18.8062 2.00000 60 -18.7878 2.00000 61 -18.7514 2.00000 62 -18.7304 2.00000 63 -13.4452 2.00000 64 -13.4448 2.00000 65 -12.8803 2.00000 66 -12.8748 2.00000 67 -12.8154 2.00000 68 -12.8142 2.00000 69 -12.7361 2.00000 70 -12.7318 2.00000 71 -11.5163 2.00000 72 -11.5157 2.00000 73 -11.5081 2.00000 74 -11.5063 2.00000 75 -11.4799 2.00000 76 -11.4793 2.00000 77 -11.1810 2.00000 78 -11.1760 2.00000 79 -11.1550 2.00000 80 -11.1494 2.00000 81 -11.1477 2.00000 82 -11.1436 2.00000 83 -11.1258 2.00000 84 -11.1216 2.00000 85 -11.0952 2.00000 86 -11.0918 2.00000 87 -11.0671 2.00000 88 -11.0625 2.00000 89 -11.0422 2.00000 90 -11.0390 2.00000 91 -11.0385 2.00000 92 -11.0368 2.00000 93 -11.0274 2.00000 94 -11.0248 2.00000 95 -9.4587 2.00000 96 -9.2673 2.00000 97 -9.2470 2.00000 98 -9.0809 2.00000 99 -9.0634 2.00000 100 -8.8782 2.00000 101 -8.8764 2.00000 102 -8.7185 2.00000 103 -8.0661 2.00000 104 -7.9954 2.00000 105 -7.9181 2.00000 106 -7.7174 2.00000 107 -7.7114 2.00000 108 -7.6827 2.00000 109 -7.6607 2.00000 110 -7.6256 2.00000 111 -7.6000 2.00000 112 -7.5164 2.00000 113 -7.4979 2.00000 114 -7.4657 2.00000 115 -7.4421 2.00000 116 -7.4292 2.00000 117 -7.4033 2.00000 118 -7.3387 2.00000 119 -7.3170 2.00000 120 -7.2980 2.00000 121 -7.2965 2.00000 122 -7.1987 2.00000 123 -7.1527 2.00000 124 -7.0892 2.00000 125 -7.0457 2.00000 126 -6.9425 2.00000 127 -6.9163 2.00000 128 -6.9055 2.00000 129 -6.7505 2.00000 130 -6.7296 2.00000 131 -6.6779 2.00000 132 -6.6503 2.00000 133 -6.5943 2.00000 134 -6.5892 2.00000 135 -6.5616 2.00000 136 -6.5164 2.00000 137 -6.4051 2.00000 138 -6.3473 2.00000 139 -6.2809 2.00000 140 -6.2800 2.00000 141 -6.2692 2.00000 142 -6.1649 2.00000 143 -6.1361 2.00000 144 -6.1296 2.00000 145 -5.9425 2.00000 146 -5.9233 2.00000 147 -5.7409 2.00000 148 -5.6981 2.00000 149 -5.3671 2.00000 150 -5.2911 2.00000 151 -5.1734 2.00000 152 -5.1464 2.00000 153 -4.9798 2.00000 154 -4.8808 2.00000 155 -4.8464 2.00000 156 -4.8155 2.00000 157 -4.7960 2.00000 158 -4.6743 2.00000 159 -4.6721 2.00000 160 -4.6252 2.00000 161 -4.5976 2.00000 162 -4.5809 2.00000 163 -4.4756 2.00000 164 -4.3709 2.00000 165 -4.3138 2.00000 166 -4.2752 2.00000 167 -4.2352 2.00000 168 -4.2068 2.00000 169 -3.8228 2.00000 170 -3.8153 2.00000 171 -3.7802 2.00000 172 -3.6751 2.00000 173 -3.6107 2.00000 174 -3.5798 2.00000 175 -3.5185 2.00000 176 -3.4776 2.00000 177 -3.4031 2.00000 178 -3.3704 2.00000 179 -3.3623 2.00000 180 -3.3079 2.00000 181 -3.2926 2.00000 182 -3.2752 2.00000 183 -3.2188 2.00000 184 -3.2024 2.00000 185 -3.1981 2.00000 186 -3.1964 2.00000 187 -3.1533 2.00000 188 -3.1525 2.00000 189 -3.1393 2.00000 190 -3.1222 2.00000 191 -3.0778 2.00000 192 -3.0533 2.00000 193 -3.0448 2.00000 194 -2.9808 2.00000 195 -2.9434 2.00000 196 -2.9246 2.00000 197 -2.8947 2.00000 198 -2.8721 2.00000 199 -2.8123 2.00000 200 -2.7724 2.00000 201 -2.7482 2.00000 202 -2.6708 2.00000 203 -2.6258 2.00000 204 -2.6093 2.00000 205 -2.6072 2.00000 206 -2.5996 2.00000 207 -2.5325 2.00000 208 -2.5170 2.00000 209 -2.3973 2.00000 210 -2.3855 2.00000 211 -2.3351 2.00000 212 -2.3288 2.00000 213 -2.2461 2.00000 214 -2.2447 2.00000 215 -2.2086 2.00000 216 -2.1938 2.00000 217 -2.1525 2.00000 218 -2.0407 2.00000 219 -2.0140 2.00000 220 -2.0107 2.00000 221 -1.9612 2.00000 222 -1.9536 2.00000 223 -1.8711 2.00000 224 -1.7874 2.00000 225 -1.7597 2.00000 226 -1.7559 2.00000 227 -1.7513 2.00000 228 -1.7462 2.00000 229 -1.5686 2.00000 230 -1.5647 2.00000 231 -1.5471 2.00000 232 -1.5463 2.00000 233 -1.5226 2.00000 234 -1.4908 2.00000 235 -1.4375 2.00000 236 -1.4151 2.00000 237 -1.3432 2.00000 238 -1.3174 2.00000 239 -1.2851 2.00000 240 -1.2384 2.00000 241 -1.2109 2.00000 242 -1.1996 2.00000 243 -1.1924 2.00000 244 -1.1892 2.00000 245 -1.1548 2.00000 246 -1.1274 2.00000 247 -1.0904 2.00000 248 -1.0773 2.00000 249 -1.0608 2.00000 250 -1.0448 2.00000 251 -1.0112 2.00000 252 -1.0102 2.00000 253 -0.9849 2.00000 254 -0.9493 2.00000 255 -0.9410 2.00000 256 -0.9383 2.00000 257 -0.9215 2.00000 258 -0.9194 2.00000 259 -0.9044 2.00000 260 -0.9031 2.00000 261 -0.8676 2.00000 262 -0.8654 2.00000 263 -0.8543 2.00000 264 -0.8331 2.00000 265 -0.8156 2.00000 266 -0.7956 2.00000 267 -0.7557 2.00000 268 -0.7528 2.00000 269 -0.7374 2.00000 270 -0.7347 2.00000 271 -0.7303 2.00000 272 -0.6632 2.00000 273 -0.6481 2.00000 274 -0.6465 2.00000 275 -0.5758 2.00000 276 -0.5571 2.00000 277 -0.5544 2.00000 278 -0.5257 2.00000 279 -0.3715 2.00000 280 -0.3434 2.00000 281 5.2096 0.00000 282 5.4600 0.00000 283 6.2104 0.00000 284 6.2202 0.00000 285 6.3504 0.00000 286 6.4274 0.00000 287 6.5551 0.00000 288 6.7658 0.00000 289 6.7938 0.00000 290 6.8741 0.00000 291 7.0254 0.00000 292 7.0636 0.00000 293 7.1252 0.00000 294 7.1351 0.00000 295 7.2603 0.00000 296 7.3121 0.00000 297 7.3290 0.00000 298 7.3539 0.00000 299 7.3716 0.00000 300 7.6024 0.00000 301 7.6120 0.00000 302 7.6302 0.00000 303 7.7312 0.00000 304 7.7626 0.00000 305 7.7816 0.00000 306 7.8327 0.00000 307 7.8676 0.00000 308 7.9322 0.00000 309 7.9560 0.00000 310 8.0286 0.00000 311 8.0370 0.00000 312 8.0583 0.00000 313 8.0802 0.00000 314 8.0808 0.00000 315 8.1135 0.00000 316 8.1618 0.00000 317 8.2257 0.00000 318 8.2427 0.00000 319 8.2498 0.00000 320 8.2816 0.00000 321 8.3223 0.00000 322 8.3772 0.00000 323 8.3980 0.00000 324 8.4039 0.00000 325 8.5017 0.00000 326 8.5264 0.00000 327 8.5272 0.00000 328 8.5348 0.00000 329 8.5450 0.00000 330 8.5646 0.00000 331 8.5970 0.00000 332 8.7448 0.00000 333 8.7564 0.00000 334 8.7588 0.00000 335 8.7927 0.00000 336 8.7957 0.00000 337 8.8302 0.00000 338 8.8743 0.00000 339 8.8810 0.00000 340 8.9050 0.00000 341 8.9178 0.00000 342 8.9308 0.00000 343 8.9866 0.00000 344 8.9984 0.00000 345 9.0582 0.00000 346 9.0892 0.00000 347 9.0947 0.00000 348 9.1283 0.00000 349 9.1295 0.00000 350 9.1373 0.00000 351 9.2380 0.00000 352 9.2769 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0029 2.00000 2 -28.0029 2.00000 3 -27.6399 2.00000 4 -27.6399 2.00000 5 -27.5460 2.00000 6 -27.5460 2.00000 7 -27.5397 2.00000 8 -27.5397 2.00000 9 -23.4789 2.00000 10 -23.4709 2.00000 11 -23.4111 2.00000 12 -23.4060 2.00000 13 -23.1153 2.00000 14 -23.1088 2.00000 15 -23.0553 2.00000 16 -23.0516 2.00000 17 -20.0372 2.00000 18 -20.0108 2.00000 19 -19.9475 2.00000 20 -19.9126 2.00000 21 -19.7852 2.00000 22 -19.7776 2.00000 23 -19.7328 2.00000 24 -19.7323 2.00000 25 -19.6864 2.00000 26 -19.6728 2.00000 27 -19.6262 2.00000 28 -19.6246 2.00000 29 -19.5649 2.00000 30 -19.5634 2.00000 31 -19.5575 2.00000 32 -19.5463 2.00000 33 -19.5275 2.00000 34 -19.4975 2.00000 35 -19.4960 2.00000 36 -19.4766 2.00000 37 -19.3093 2.00000 38 -19.2872 2.00000 39 -19.2434 2.00000 40 -19.2341 2.00000 41 -19.2295 2.00000 42 -19.2263 2.00000 43 -19.1980 2.00000 44 -19.1933 2.00000 45 -19.1869 2.00000 46 -19.1655 2.00000 47 -19.1229 2.00000 48 -19.1101 2.00000 49 -19.0897 2.00000 50 -19.0660 2.00000 51 -18.9612 2.00000 52 -18.9281 2.00000 53 -18.9194 2.00000 54 -18.9180 2.00000 55 -18.8745 2.00000 56 -18.8606 2.00000 57 -18.8586 2.00000 58 -18.8550 2.00000 59 -18.8062 2.00000 60 -18.7881 2.00000 61 -18.7515 2.00000 62 -18.7305 2.00000 63 -13.4452 2.00000 64 -13.4448 2.00000 65 -12.8778 2.00000 66 -12.8774 2.00000 67 -12.8151 2.00000 68 -12.8144 2.00000 69 -12.7338 2.00000 70 -12.7337 2.00000 71 -11.5164 2.00000 72 -11.5160 2.00000 73 -11.5076 2.00000 74 -11.5068 2.00000 75 -11.4797 2.00000 76 -11.4795 2.00000 77 -11.1789 2.00000 78 -11.1788 2.00000 79 -11.1547 2.00000 80 -11.1543 2.00000 81 -11.1425 2.00000 82 -11.1424 2.00000 83 -11.1252 2.00000 84 -11.1249 2.00000 85 -11.0932 2.00000 86 -11.0931 2.00000 87 -11.0648 2.00000 88 -11.0647 2.00000 89 -11.0408 2.00000 90 -11.0405 2.00000 91 -11.0380 2.00000 92 -11.0378 2.00000 93 -11.0260 2.00000 94 -11.0259 2.00000 95 -9.4588 2.00000 96 -9.2666 2.00000 97 -9.2451 2.00000 98 -9.0783 2.00000 99 -9.0614 2.00000 100 -8.8891 2.00000 101 -8.8762 2.00000 102 -8.7147 2.00000 103 -8.0635 2.00000 104 -7.9988 2.00000 105 -7.9162 2.00000 106 -7.7224 2.00000 107 -7.7196 2.00000 108 -7.6684 2.00000 109 -7.6576 2.00000 110 -7.6229 2.00000 111 -7.5771 2.00000 112 -7.5707 2.00000 113 -7.5217 2.00000 114 -7.4515 2.00000 115 -7.4317 2.00000 116 -7.3977 2.00000 117 -7.3817 2.00000 118 -7.3654 2.00000 119 -7.3127 2.00000 120 -7.2967 2.00000 121 -7.2841 2.00000 122 -7.2019 2.00000 123 -7.1647 2.00000 124 -7.0833 2.00000 125 -7.0686 2.00000 126 -6.9340 2.00000 127 -6.9044 2.00000 128 -6.8974 2.00000 129 -6.7695 2.00000 130 -6.7340 2.00000 131 -6.6855 2.00000 132 -6.6784 2.00000 133 -6.5863 2.00000 134 -6.5625 2.00000 135 -6.5522 2.00000 136 -6.5413 2.00000 137 -6.3867 2.00000 138 -6.3115 2.00000 139 -6.3064 2.00000 140 -6.2874 2.00000 141 -6.2643 2.00000 142 -6.1565 2.00000 143 -6.1531 2.00000 144 -6.1296 2.00000 145 -5.9377 2.00000 146 -5.9265 2.00000 147 -5.7284 2.00000 148 -5.7119 2.00000 149 -5.3416 2.00000 150 -5.3005 2.00000 151 -5.1761 2.00000 152 -5.1714 2.00000 153 -4.9364 2.00000 154 -4.9344 2.00000 155 -4.8241 2.00000 156 -4.7999 2.00000 157 -4.7685 2.00000 158 -4.7370 2.00000 159 -4.6361 2.00000 160 -4.6145 2.00000 161 -4.6140 2.00000 162 -4.5863 2.00000 163 -4.4357 2.00000 164 -4.4252 2.00000 165 -4.3124 2.00000 166 -4.2823 2.00000 167 -4.2404 2.00000 168 -4.2008 2.00000 169 -3.8266 2.00000 170 -3.8204 2.00000 171 -3.7747 2.00000 172 -3.6630 2.00000 173 -3.5995 2.00000 174 -3.5965 2.00000 175 -3.5277 2.00000 176 -3.4642 2.00000 177 -3.3881 2.00000 178 -3.3604 2.00000 179 -3.3555 2.00000 180 -3.3378 2.00000 181 -3.3139 2.00000 182 -3.2568 2.00000 183 -3.2331 2.00000 184 -3.2176 2.00000 185 -3.1957 2.00000 186 -3.1841 2.00000 187 -3.1721 2.00000 188 -3.1374 2.00000 189 -3.1235 2.00000 190 -3.1075 2.00000 191 -3.0765 2.00000 192 -3.0620 2.00000 193 -3.0392 2.00000 194 -2.9683 2.00000 195 -2.9398 2.00000 196 -2.9171 2.00000 197 -2.8810 2.00000 198 -2.8672 2.00000 199 -2.7861 2.00000 200 -2.7796 2.00000 201 -2.7461 2.00000 202 -2.7392 2.00000 203 -2.6301 2.00000 204 -2.6256 2.00000 205 -2.6029 2.00000 206 -2.5801 2.00000 207 -2.5340 2.00000 208 -2.5234 2.00000 209 -2.3900 2.00000 210 -2.3567 2.00000 211 -2.3364 2.00000 212 -2.3242 2.00000 213 -2.2603 2.00000 214 -2.2530 2.00000 215 -2.1927 2.00000 216 -2.1851 2.00000 217 -2.1714 2.00000 218 -2.0562 2.00000 219 -2.0431 2.00000 220 -1.9748 2.00000 221 -1.9625 2.00000 222 -1.9534 2.00000 223 -1.8778 2.00000 224 -1.7782 2.00000 225 -1.7756 2.00000 226 -1.7668 2.00000 227 -1.7583 2.00000 228 -1.7447 2.00000 229 -1.5743 2.00000 230 -1.5577 2.00000 231 -1.5522 2.00000 232 -1.5419 2.00000 233 -1.4976 2.00000 234 -1.4838 2.00000 235 -1.4424 2.00000 236 -1.4078 2.00000 237 -1.3474 2.00000 238 -1.3278 2.00000 239 -1.2844 2.00000 240 -1.2334 2.00000 241 -1.2125 2.00000 242 -1.2020 2.00000 243 -1.1921 2.00000 244 -1.1892 2.00000 245 -1.1416 2.00000 246 -1.1342 2.00000 247 -1.1096 2.00000 248 -1.0663 2.00000 249 -1.0661 2.00000 250 -1.0370 2.00000 251 -1.0123 2.00000 252 -1.0001 2.00000 253 -0.9952 2.00000 254 -0.9874 2.00000 255 -0.9482 2.00000 256 -0.9438 2.00000 257 -0.9169 2.00000 258 -0.9072 2.00000 259 -0.9036 2.00000 260 -0.8888 2.00000 261 -0.8585 2.00000 262 -0.8492 2.00000 263 -0.8291 2.00000 264 -0.8194 2.00000 265 -0.8054 2.00000 266 -0.7980 2.00000 267 -0.7885 2.00000 268 -0.7567 2.00000 269 -0.7329 2.00000 270 -0.7288 2.00000 271 -0.7245 2.00000 272 -0.6779 2.00000 273 -0.6566 2.00000 274 -0.6486 2.00000 275 -0.5922 2.00000 276 -0.5784 2.00000 277 -0.5648 2.00000 278 -0.4710 2.00000 279 -0.3729 2.00000 280 -0.3622 2.00000 281 5.3782 0.00000 282 5.6886 0.00000 283 5.7926 0.00000 284 5.8680 0.00000 285 6.4045 0.00000 286 6.4699 0.00000 287 6.6038 0.00000 288 6.7372 0.00000 289 6.7516 0.00000 290 6.8992 0.00000 291 7.0945 0.00000 292 7.0995 0.00000 293 7.1560 0.00000 294 7.2687 0.00000 295 7.2860 0.00000 296 7.3708 0.00000 297 7.3733 0.00000 298 7.4627 0.00000 299 7.5040 0.00000 300 7.5158 0.00000 301 7.5855 0.00000 302 7.6509 0.00000 303 7.6543 0.00000 304 7.7941 0.00000 305 7.8246 0.00000 306 7.8357 0.00000 307 7.8752 0.00000 308 7.9139 0.00000 309 7.9189 0.00000 310 7.9525 0.00000 311 8.0224 0.00000 312 8.0260 0.00000 313 8.0651 0.00000 314 8.1077 0.00000 315 8.1241 0.00000 316 8.1570 0.00000 317 8.1955 0.00000 318 8.2013 0.00000 319 8.2514 0.00000 320 8.2589 0.00000 321 8.3716 0.00000 322 8.3762 0.00000 323 8.4053 0.00000 324 8.4167 0.00000 325 8.4597 0.00000 326 8.4680 0.00000 327 8.5048 0.00000 328 8.5156 0.00000 329 8.5449 0.00000 330 8.5746 0.00000 331 8.6219 0.00000 332 8.6331 0.00000 333 8.6881 0.00000 334 8.7000 0.00000 335 8.7643 0.00000 336 8.7820 0.00000 337 8.8155 0.00000 338 8.8177 0.00000 339 8.8516 0.00000 340 8.9325 0.00000 341 8.9451 0.00000 342 8.9910 0.00000 343 9.0373 0.00000 344 9.0406 0.00000 345 9.0885 0.00000 346 9.1026 0.00000 347 9.1534 0.00000 348 9.1569 0.00000 349 9.1699 0.00000 350 9.1786 0.00000 351 9.1977 0.00000 352 9.2783 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0029 2.00000 2 -28.0029 2.00000 3 -27.6399 2.00000 4 -27.6399 2.00000 5 -27.5460 2.00000 6 -27.5460 2.00000 7 -27.5397 2.00000 8 -27.5396 2.00000 9 -23.4781 2.00000 10 -23.4716 2.00000 11 -23.4119 2.00000 12 -23.4053 2.00000 13 -23.1159 2.00000 14 -23.1082 2.00000 15 -23.0548 2.00000 16 -23.0522 2.00000 17 -20.0379 2.00000 18 -20.0100 2.00000 19 -19.9478 2.00000 20 -19.9121 2.00000 21 -19.7835 2.00000 22 -19.7782 2.00000 23 -19.7359 2.00000 24 -19.7319 2.00000 25 -19.6841 2.00000 26 -19.6732 2.00000 27 -19.6266 2.00000 28 -19.6254 2.00000 29 -19.5646 2.00000 30 -19.5627 2.00000 31 -19.5610 2.00000 32 -19.5430 2.00000 33 -19.5275 2.00000 34 -19.4997 2.00000 35 -19.4960 2.00000 36 -19.4752 2.00000 37 -19.3050 2.00000 38 -19.2897 2.00000 39 -19.2482 2.00000 40 -19.2349 2.00000 41 -19.2283 2.00000 42 -19.2250 2.00000 43 -19.2007 2.00000 44 -19.1886 2.00000 45 -19.1875 2.00000 46 -19.1671 2.00000 47 -19.1274 2.00000 48 -19.1010 2.00000 49 -19.0868 2.00000 50 -19.0714 2.00000 51 -18.9606 2.00000 52 -18.9281 2.00000 53 -18.9202 2.00000 54 -18.9186 2.00000 55 -18.8751 2.00000 56 -18.8613 2.00000 57 -18.8576 2.00000 58 -18.8543 2.00000 59 -18.8059 2.00000 60 -18.7882 2.00000 61 -18.7517 2.00000 62 -18.7306 2.00000 63 -13.4456 2.00000 64 -13.4444 2.00000 65 -12.8799 2.00000 66 -12.8752 2.00000 67 -12.8161 2.00000 68 -12.8132 2.00000 69 -12.7360 2.00000 70 -12.7315 2.00000 71 -11.5164 2.00000 72 -11.5161 2.00000 73 -11.5089 2.00000 74 -11.5054 2.00000 75 -11.4797 2.00000 76 -11.4795 2.00000 77 -11.1809 2.00000 78 -11.1762 2.00000 79 -11.1546 2.00000 80 -11.1503 2.00000 81 -11.1484 2.00000 82 -11.1431 2.00000 83 -11.1268 2.00000 84 -11.1209 2.00000 85 -11.0948 2.00000 86 -11.0927 2.00000 87 -11.0675 2.00000 88 -11.0620 2.00000 89 -11.0425 2.00000 90 -11.0392 2.00000 91 -11.0385 2.00000 92 -11.0365 2.00000 93 -11.0274 2.00000 94 -11.0246 2.00000 95 -9.4589 2.00000 96 -9.2650 2.00000 97 -9.2427 2.00000 98 -9.0723 2.00000 99 -9.0655 2.00000 100 -8.8897 2.00000 101 -8.8856 2.00000 102 -8.7100 2.00000 103 -8.0667 2.00000 104 -7.9942 2.00000 105 -7.9151 2.00000 106 -7.7434 2.00000 107 -7.7071 2.00000 108 -7.6745 2.00000 109 -7.6534 2.00000 110 -7.6161 2.00000 111 -7.6147 2.00000 112 -7.5202 2.00000 113 -7.5046 2.00000 114 -7.4629 2.00000 115 -7.4404 2.00000 116 -7.4127 2.00000 117 -7.3940 2.00000 118 -7.3272 2.00000 119 -7.3098 2.00000 120 -7.3081 2.00000 121 -7.2855 2.00000 122 -7.1909 2.00000 123 -7.1871 2.00000 124 -7.1050 2.00000 125 -7.0434 2.00000 126 -6.9232 2.00000 127 -6.9019 2.00000 128 -6.8899 2.00000 129 -6.7884 2.00000 130 -6.7574 2.00000 131 -6.6699 2.00000 132 -6.6357 2.00000 133 -6.6313 2.00000 134 -6.6241 2.00000 135 -6.5288 2.00000 136 -6.5075 2.00000 137 -6.3691 2.00000 138 -6.3129 2.00000 139 -6.3066 2.00000 140 -6.2859 2.00000 141 -6.2642 2.00000 142 -6.1837 2.00000 143 -6.1334 2.00000 144 -6.1283 2.00000 145 -5.9533 2.00000 146 -5.9065 2.00000 147 -5.7286 2.00000 148 -5.7194 2.00000 149 -5.3513 2.00000 150 -5.2439 2.00000 151 -5.2176 2.00000 152 -5.1676 2.00000 153 -4.9600 2.00000 154 -4.9279 2.00000 155 -4.8231 2.00000 156 -4.8161 2.00000 157 -4.7811 2.00000 158 -4.6690 2.00000 159 -4.6567 2.00000 160 -4.6151 2.00000 161 -4.6023 2.00000 162 -4.5906 2.00000 163 -4.4798 2.00000 164 -4.4095 2.00000 165 -4.3059 2.00000 166 -4.2906 2.00000 167 -4.2353 2.00000 168 -4.2066 2.00000 169 -3.8211 2.00000 170 -3.8197 2.00000 171 -3.7867 2.00000 172 -3.6581 2.00000 173 -3.6179 2.00000 174 -3.5844 2.00000 175 -3.4937 2.00000 176 -3.4566 2.00000 177 -3.3912 2.00000 178 -3.3730 2.00000 179 -3.3544 2.00000 180 -3.3330 2.00000 181 -3.3041 2.00000 182 -3.2818 2.00000 183 -3.2442 2.00000 184 -3.2127 2.00000 185 -3.1844 2.00000 186 -3.1750 2.00000 187 -3.1617 2.00000 188 -3.1242 2.00000 189 -3.1158 2.00000 190 -3.1039 2.00000 191 -3.0934 2.00000 192 -3.0653 2.00000 193 -3.0340 2.00000 194 -2.9964 2.00000 195 -2.9537 2.00000 196 -2.9433 2.00000 197 -2.8748 2.00000 198 -2.8355 2.00000 199 -2.7955 2.00000 200 -2.7674 2.00000 201 -2.7357 2.00000 202 -2.7281 2.00000 203 -2.6348 2.00000 204 -2.6253 2.00000 205 -2.6098 2.00000 206 -2.5680 2.00000 207 -2.5290 2.00000 208 -2.5151 2.00000 209 -2.4281 2.00000 210 -2.3481 2.00000 211 -2.3262 2.00000 212 -2.3200 2.00000 213 -2.2756 2.00000 214 -2.2446 2.00000 215 -2.2029 2.00000 216 -2.1727 2.00000 217 -2.1668 2.00000 218 -2.0695 2.00000 219 -2.0035 2.00000 220 -1.9999 2.00000 221 -1.9734 2.00000 222 -1.9628 2.00000 223 -1.8812 2.00000 224 -1.7967 2.00000 225 -1.7690 2.00000 226 -1.7685 2.00000 227 -1.7603 2.00000 228 -1.7481 2.00000 229 -1.5702 2.00000 230 -1.5533 2.00000 231 -1.5500 2.00000 232 -1.5428 2.00000 233 -1.4854 2.00000 234 -1.4819 2.00000 235 -1.4345 2.00000 236 -1.4045 2.00000 237 -1.3489 2.00000 238 -1.3159 2.00000 239 -1.2760 2.00000 240 -1.2660 2.00000 241 -1.2264 2.00000 242 -1.2242 2.00000 243 -1.1944 2.00000 244 -1.1884 2.00000 245 -1.1625 2.00000 246 -1.1435 2.00000 247 -1.0907 2.00000 248 -1.0802 2.00000 249 -1.0510 2.00000 250 -1.0238 2.00000 251 -1.0180 2.00000 252 -1.0000 2.00000 253 -0.9663 2.00000 254 -0.9482 2.00000 255 -0.9379 2.00000 256 -0.9241 2.00000 257 -0.9233 2.00000 258 -0.9228 2.00000 259 -0.8976 2.00000 260 -0.8749 2.00000 261 -0.8748 2.00000 262 -0.8728 2.00000 263 -0.8625 2.00000 264 -0.8247 2.00000 265 -0.8245 2.00000 266 -0.7852 2.00000 267 -0.7665 2.00000 268 -0.7385 2.00000 269 -0.7307 2.00000 270 -0.7219 2.00000 271 -0.7219 2.00000 272 -0.6868 2.00000 273 -0.6547 2.00000 274 -0.6518 2.00000 275 -0.6059 2.00000 276 -0.5941 2.00000 277 -0.5575 2.00000 278 -0.4820 2.00000 279 -0.3620 2.00000 280 -0.3575 2.00000 281 5.4628 0.00000 282 5.7146 0.00000 283 5.9447 0.00000 284 5.9813 0.00000 285 6.0429 0.00000 286 6.2208 0.00000 287 6.3451 0.00000 288 6.7192 0.00000 289 6.9981 0.00000 290 7.0085 0.00000 291 7.1514 0.00000 292 7.2161 0.00000 293 7.2263 0.00000 294 7.2734 0.00000 295 7.3296 0.00000 296 7.3839 0.00000 297 7.3900 0.00000 298 7.3941 0.00000 299 7.4546 0.00000 300 7.5830 0.00000 301 7.6259 0.00000 302 7.6561 0.00000 303 7.7533 0.00000 304 7.7562 0.00000 305 7.7804 0.00000 306 7.8426 0.00000 307 7.8810 0.00000 308 7.8844 0.00000 309 7.9166 0.00000 310 7.9855 0.00000 311 8.0008 0.00000 312 8.0476 0.00000 313 8.0899 0.00000 314 8.1079 0.00000 315 8.1454 0.00000 316 8.1463 0.00000 317 8.1541 0.00000 318 8.2117 0.00000 319 8.2260 0.00000 320 8.2658 0.00000 321 8.3002 0.00000 322 8.3314 0.00000 323 8.3557 0.00000 324 8.3715 0.00000 325 8.4210 0.00000 326 8.4448 0.00000 327 8.4622 0.00000 328 8.5496 0.00000 329 8.5682 0.00000 330 8.6191 0.00000 331 8.6319 0.00000 332 8.6822 0.00000 333 8.7102 0.00000 334 8.7651 0.00000 335 8.7656 0.00000 336 8.7755 0.00000 337 8.7912 0.00000 338 8.8668 0.00000 339 8.8700 0.00000 340 8.8838 0.00000 341 8.9141 0.00000 342 8.9199 0.00000 343 8.9544 0.00000 344 9.0481 0.00000 345 9.0507 0.00000 346 9.0885 0.00000 347 9.1868 0.00000 348 9.2021 0.00000 349 9.2149 0.00000 350 9.2244 0.00000 351 9.2537 0.00000 352 9.2737 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.148 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.148 -2.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.730 0.000 -0.000 -16.484 0.000 -0.000 -0.001 -0.001 0.000 -16.733 0.001 0.000 -16.487 0.001 -0.001 -0.001 -0.000 0.001 -16.732 -0.000 0.001 -16.486 0.000 0.000 -16.484 0.000 -0.000 -16.235 0.000 -0.000 -0.001 -0.001 0.000 -16.487 0.001 0.000 -16.237 0.001 -0.001 -0.001 -0.000 0.001 -16.486 -0.000 0.001 -16.236 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.222 0.000 0.087 0.015 0.000 -0.075 -0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.383 0.000 0.000 -1.355 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.017 0.087 0.000 3.227 -0.005 0.000 -1.233 0.013 0.000 0.000 0.034 -0.013 -0.005 -0.026 0.015 0.000 -0.005 3.321 0.000 0.013 -1.311 0.000 0.000 -0.018 -0.009 -0.011 0.000 0.000 -1.355 0.000 0.000 1.339 0.000 0.000 -0.028 -0.008 0.000 0.000 0.000 0.018 -0.075 0.000 -1.233 0.013 0.000 1.249 -0.021 0.000 0.000 -0.027 0.014 0.005 0.026 -0.001 0.000 0.013 -1.311 0.000 -0.021 1.311 0.000 0.000 0.014 0.009 0.011 0.000 0.000 0.035 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.011 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994152 Edisp (eV): -12.69335 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.57786 1159.57786 1159.57786 Ewald -5400.60391 -8310.86823 -7314.68110 -0.00000 0.00000 402.45263 Hartree 5849.81739 3878.04943 4325.62848 0.00001 0.00005 269.75822 E(xc) -2509.69298 -2514.19733 -2511.04820 0.00014 0.00002 1.23413 Local -8738.55297 -4062.16093 -5307.24794 0.00176 -0.00004 -648.33712 n-local -688.41338 -696.59693 -688.87965 -0.01470 -0.00028 -1.79175 augment 157.34677 170.21536 156.35353 -0.00187 0.00001 -0.74561 Kinetic 10184.38040 10390.68189 10193.33391 0.06268 0.00100 -23.03022 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.80275 -14.85462 -13.56257 -0.00000 0.00000 0.27885 ------------------------------------------------------------------------------------- Total 0.05642 -0.15350 -0.52568 0.00000 0.00000 -0.18087 in kB 0.06071 -0.16515 -0.56560 0.00000 0.00000 -0.19460 external pressure = -0.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1489.10 direct lattice vectors reciprocal lattice vectors 19.734651595 0.000000000 -0.099679238 0.050695623 -0.062507178 0.004619472 9.867325798 7.999081290 -0.049839619 0.000000000 0.125014356 0.000000000 -0.859958355 0.000000000 9.437470129 0.000535451 0.000000000 0.106009391 length of vectors 19.734903332 12.702436926 9.476569569 0.080613480 0.125014356 0.106010744 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.143E-04 0.506E+02 0.127E+03 0.131E-10 -.511E+02 0.586E+00 0.000E+00 0.498E+00 -.525E-03 0.115E-06 -.254E-02 0.128E+03 -.143E-04 -.506E+02 -.127E+03 -.114E-10 0.511E+02 -.586E+00 0.000E+00 -.498E+00 0.525E-03 -.115E-06 0.254E-02 -.133E+03 -.536E-05 0.578E+02 0.133E+03 -.516E-11 -.581E+02 0.720E+00 0.000E+00 0.217E+00 -.402E-04 0.264E-06 0.439E-02 0.133E+03 0.536E-05 -.578E+02 -.133E+03 0.223E-10 0.581E+02 -.720E+00 0.000E+00 -.217E+00 0.402E-04 -.264E-06 -.439E-02 -.348E+02 -.764E+02 -.643E+02 0.343E+02 0.758E+02 0.648E+02 0.477E+00 0.581E+00 -.477E+00 -.316E-02 0.507E-03 -.237E-02 0.348E+02 -.764E+02 0.643E+02 -.343E+02 0.758E+02 -.648E+02 -.477E+00 0.581E+00 0.477E+00 0.316E-02 0.508E-03 0.237E-02 0.348E+02 0.764E+02 0.643E+02 -.343E+02 -.758E+02 -.648E+02 -.477E+00 -.581E+00 0.477E+00 0.316E-02 -.507E-03 0.237E-02 -.348E+02 0.764E+02 -.643E+02 0.343E+02 -.758E+02 0.648E+02 0.477E+00 -.581E+00 -.477E+00 -.316E-02 -.508E-03 -.237E-02 -.747E-12 0.208E-13 -.209E-11 0.106E-11 -.310E-13 -.139E-11 0.126E-27 0.000E+00 -.202E-27 -.314E-12 0.568E-12 0.871E-12 -.505E-13 0.157E-12 0.615E-13 0.238E-11 0.299E-12 0.524E-12 -.665E-27 0.000E+00 -.126E-28 0.103E-13 -.149E-13 -.478E-12 -.554E-13 -.217E-13 -.360E-13 -.952E-12 0.334E-12 -.384E-12 -.707E-27 0.000E+00 0.000E+00 -.569E-12 -.765E-12 0.787E-12 -.405E-12 -.413E-12 0.188E-11 -.809E-12 -.303E-12 0.114E-12 -.139E-27 0.000E+00 0.000E+00 0.484E-12 -.564E-13 0.454E-12 -.141E+01 0.170E+01 0.408E+01 0.139E+01 -.156E+01 -.453E+01 0.648E-02 -.118E+00 0.436E+00 0.204E-03 0.333E-04 0.202E-02 0.141E+01 0.170E+01 -.408E+01 -.139E+01 -.156E+01 0.453E+01 -.648E-02 -.118E+00 -.436E+00 -.204E-03 0.333E-04 -.202E-02 0.141E+01 -.170E+01 -.408E+01 -.139E+01 0.156E+01 0.453E+01 -.648E-02 0.118E+00 -.436E+00 -.204E-03 -.333E-04 -.202E-02 -.141E+01 -.170E+01 0.408E+01 0.139E+01 0.156E+01 -.453E+01 0.648E-02 0.118E+00 0.436E+00 0.204E-03 -.333E-04 0.202E-02 -.560E+02 0.547E+00 -.319E+01 0.551E+02 -.218E+01 0.401E+01 0.101E+01 0.167E+01 -.859E+00 -.813E-02 -.392E-02 0.149E-02 0.560E+02 0.547E+00 0.319E+01 -.551E+02 -.218E+01 -.401E+01 -.101E+01 0.167E+01 0.859E+00 0.813E-02 -.392E-02 -.149E-02 0.560E+02 -.547E+00 0.319E+01 -.551E+02 0.218E+01 -.401E+01 -.101E+01 -.167E+01 0.859E+00 0.813E-02 0.392E-02 -.149E-02 -.560E+02 -.547E+00 -.319E+01 0.551E+02 0.218E+01 0.401E+01 0.101E+01 -.167E+01 -.859E+00 -.813E-02 0.392E-02 0.149E-02 0.455E+02 0.264E+01 0.100E+02 -.480E+02 -.158E+01 -.973E+01 0.241E+01 -.105E+01 -.268E+00 0.166E-02 0.296E-02 -.494E-02 -.455E+02 0.264E+01 -.100E+02 0.480E+02 -.158E+01 0.973E+01 -.241E+01 -.105E+01 0.268E+00 -.166E-02 0.296E-02 0.494E-02 -.455E+02 -.264E+01 -.100E+02 0.480E+02 0.158E+01 0.973E+01 -.241E+01 0.105E+01 0.268E+00 -.166E-02 -.296E-02 0.494E-02 0.455E+02 -.264E+01 0.100E+02 -.480E+02 0.158E+01 -.973E+01 0.241E+01 0.105E+01 -.268E+00 0.166E-02 -.296E-02 -.494E-02 0.147E+02 -.548E-05 -.552E+02 -.151E+02 -.110E-10 0.554E+02 0.403E+00 0.000E+00 -.213E+00 -.462E-02 0.309E-06 0.107E-01 -.147E+02 0.548E-05 0.552E+02 0.151E+02 0.191E-10 -.554E+02 -.403E+00 0.000E+00 0.213E+00 0.462E-02 -.309E-06 -.107E-01 0.318E+02 -.393E-05 0.746E+02 -.324E+02 -.196E-10 -.752E+02 0.576E+00 -.542E-19 0.616E+00 -.299E-02 0.382E-06 0.772E-02 -.318E+02 0.393E-05 -.746E+02 0.324E+02 0.206E-10 0.752E+02 -.576E+00 0.542E-19 -.616E+00 0.299E-02 -.382E-06 -.772E-02 0.194E+02 -.797E+02 0.293E+02 -.196E+02 0.799E+02 -.297E+02 0.276E+00 -.125E+00 0.336E+00 -.602E-02 -.113E-02 -.345E-02 -.194E+02 -.797E+02 -.293E+02 0.196E+02 0.799E+02 0.297E+02 -.276E+00 -.125E+00 -.336E+00 0.602E-02 -.113E-02 0.345E-02 -.194E+02 0.797E+02 -.293E+02 0.196E+02 -.799E+02 0.297E+02 -.276E+00 0.125E+00 -.336E+00 0.602E-02 0.113E-02 0.345E-02 0.194E+02 0.797E+02 0.293E+02 -.196E+02 -.799E+02 -.297E+02 0.276E+00 0.125E+00 0.336E+00 -.602E-02 0.113E-02 -.345E-02 0.271E+02 -.215E+03 0.972E+02 -.371E+02 0.251E+03 -.117E+03 0.100E+02 -.355E+02 0.198E+02 0.170E-02 0.602E-03 -.242E-03 -.271E+02 -.215E+03 -.972E+02 0.371E+02 0.251E+03 0.117E+03 -.100E+02 -.355E+02 -.198E+02 -.170E-02 0.602E-03 0.242E-03 -.271E+02 0.215E+03 -.972E+02 0.371E+02 -.251E+03 0.117E+03 -.100E+02 0.355E+02 -.198E+02 -.170E-02 -.602E-03 0.242E-03 0.271E+02 0.215E+03 0.972E+02 -.371E+02 -.251E+03 -.117E+03 0.100E+02 0.355E+02 0.198E+02 0.170E-02 -.602E-03 -.242E-03 0.508E+01 0.224E+03 0.114E+03 -.138E+02 -.260E+03 -.136E+03 0.875E+01 0.359E+02 0.220E+02 -.318E-02 -.472E-02 0.187E-02 -.508E+01 0.224E+03 -.114E+03 0.138E+02 -.260E+03 0.136E+03 -.875E+01 0.359E+02 -.220E+02 0.318E-02 -.472E-02 -.187E-02 -.508E+01 -.224E+03 -.114E+03 0.138E+02 0.260E+03 0.136E+03 -.875E+01 -.359E+02 -.220E+02 0.318E-02 0.472E-02 -.187E-02 0.508E+01 -.224E+03 0.114E+03 -.138E+02 0.260E+03 -.136E+03 0.875E+01 -.359E+02 0.220E+02 -.318E-02 0.472E-02 0.187E-02 0.340E+02 0.343E+01 -.236E+03 -.483E+02 -.423E+01 0.278E+03 0.144E+02 0.767E+00 -.417E+02 -.626E-03 0.945E-03 -.149E-02 -.340E+02 0.343E+01 0.236E+03 0.483E+02 -.423E+01 -.278E+03 -.144E+02 0.767E+00 0.417E+02 0.626E-03 0.945E-03 0.149E-02 -.340E+02 -.343E+01 0.236E+03 0.483E+02 0.423E+01 -.278E+03 -.144E+02 -.767E+00 0.417E+02 0.626E-03 -.945E-03 0.149E-02 0.340E+02 -.343E+01 -.236E+03 -.483E+02 0.423E+01 0.278E+03 0.144E+02 -.767E+00 -.417E+02 -.626E-03 -.945E-03 -.149E-02 -.131E+02 -.202E+03 0.106E+03 0.492E+01 0.236E+03 -.124E+03 0.822E+01 -.340E+02 0.175E+02 0.101E-02 -.599E-02 0.502E-02 0.131E+02 -.202E+03 -.106E+03 -.492E+01 0.236E+03 0.124E+03 -.822E+01 -.340E+02 -.175E+02 -.101E-02 -.599E-02 -.502E-02 0.131E+02 0.202E+03 -.106E+03 -.492E+01 -.236E+03 0.124E+03 -.822E+01 0.340E+02 -.175E+02 -.101E-02 0.599E-02 -.502E-02 -.131E+02 0.202E+03 0.106E+03 0.492E+01 -.236E+03 -.124E+03 0.822E+01 0.340E+02 0.175E+02 0.101E-02 0.599E-02 0.502E-02 0.167E+02 0.196E+03 0.108E+03 -.275E+02 -.229E+03 -.126E+03 0.108E+02 0.328E+02 0.177E+02 0.325E-02 0.192E-02 0.320E-02 -.167E+02 0.196E+03 -.108E+03 0.275E+02 -.229E+03 0.126E+03 -.108E+02 0.328E+02 -.177E+02 -.324E-02 0.191E-02 -.320E-02 -.167E+02 -.196E+03 -.108E+03 0.275E+02 0.229E+03 0.126E+03 -.108E+02 -.328E+02 -.177E+02 -.325E-02 -.192E-02 -.320E-02 0.167E+02 -.196E+03 0.108E+03 -.275E+02 0.229E+03 -.126E+03 0.108E+02 -.328E+02 0.177E+02 0.324E-02 -.191E-02 0.320E-02 0.305E+02 -.212E+01 -.217E+03 -.427E+02 0.321E+01 0.256E+03 0.122E+02 -.108E+01 -.387E+02 0.888E-03 0.319E-02 0.713E-02 -.305E+02 -.212E+01 0.217E+03 0.427E+02 0.321E+01 -.256E+03 -.122E+02 -.108E+01 0.387E+02 -.887E-03 0.319E-02 -.713E-02 -.305E+02 0.212E+01 0.217E+03 0.427E+02 -.321E+01 -.256E+03 -.122E+02 0.108E+01 0.387E+02 -.888E-03 -.319E-02 -.713E-02 0.305E+02 0.212E+01 -.217E+03 -.427E+02 -.321E+01 0.256E+03 0.122E+02 0.108E+01 -.387E+02 0.887E-03 -.319E-02 0.713E-02 -.247E+03 -.487E+02 -.106E+02 0.288E+03 0.553E+02 0.143E+02 -.404E+02 -.663E+01 -.367E+01 -.135E-01 0.988E-03 -.157E-02 0.247E+03 -.487E+02 0.106E+02 -.288E+03 0.553E+02 -.143E+02 0.404E+02 -.663E+01 0.367E+01 0.135E-01 0.989E-03 0.157E-02 0.247E+03 0.487E+02 0.106E+02 -.288E+03 -.553E+02 -.143E+02 0.404E+02 0.663E+01 0.367E+01 0.135E-01 -.988E-03 0.157E-02 -.247E+03 0.487E+02 -.106E+02 0.288E+03 -.553E+02 0.143E+02 -.404E+02 0.663E+01 -.367E+01 -.135E-01 -.989E-03 -.157E-02 -.271E+03 0.180E+02 -.368E+00 0.318E+03 -.193E+02 0.111E+01 -.470E+02 0.130E+01 -.767E+00 -.579E-02 0.120E-02 0.199E-02 0.271E+03 0.180E+02 0.368E+00 -.318E+03 -.193E+02 -.111E+01 0.470E+02 0.130E+01 0.767E+00 0.579E-02 0.120E-02 -.199E-02 0.271E+03 -.180E+02 0.368E+00 -.318E+03 0.193E+02 -.111E+01 0.470E+02 -.130E+01 0.767E+00 0.579E-02 -.120E-02 -.199E-02 -.271E+03 -.180E+02 -.368E+00 0.318E+03 0.193E+02 0.111E+01 -.470E+02 -.130E+01 -.767E+00 -.579E-02 -.120E-02 0.199E-02 -.489E+01 -.428E-05 -.115E+03 -.903E+01 -.636E-11 0.824E+02 0.140E+02 -.271E-19 0.329E+02 -.907E-02 -.548E-06 0.112E-01 0.489E+01 0.428E-05 0.115E+03 0.903E+01 0.755E-11 -.824E+02 -.140E+02 0.271E-19 -.329E+02 0.907E-02 0.548E-06 -.112E-01 0.864E+00 0.223E-05 -.108E+03 -.529E+01 -.185E-11 0.752E+02 0.445E+01 0.000E+00 0.329E+02 0.351E-03 0.438E-07 -.178E-02 -.864E+00 -.223E-05 0.108E+03 0.529E+01 0.163E-11 -.752E+02 -.445E+01 0.000E+00 -.329E+02 -.351E-03 -.438E-07 0.178E-02 0.224E+02 0.525E+02 -.230E-01 -.277E+02 -.202E+02 -.971E+01 0.530E+01 -.323E+02 0.978E+01 -.349E-02 -.264E-02 -.295E-02 -.224E+02 0.525E+02 0.230E-01 0.277E+02 -.202E+02 0.971E+01 -.530E+01 -.323E+02 -.978E+01 0.349E-02 -.264E-02 0.295E-02 -.224E+02 -.525E+02 0.230E-01 0.277E+02 0.202E+02 0.971E+01 -.530E+01 0.323E+02 -.978E+01 0.349E-02 0.264E-02 0.295E-02 0.224E+02 -.525E+02 -.230E-01 -.277E+02 0.202E+02 -.971E+01 0.530E+01 0.323E+02 0.978E+01 -.349E-02 0.264E-02 -.295E-02 0.185E+02 -.106E+03 0.149E+03 -.539E+02 0.995E+02 -.166E+03 0.354E+02 0.672E+01 0.178E+02 -.213E-03 -.304E-03 0.276E-02 -.185E+02 -.106E+03 -.149E+03 0.539E+02 0.995E+02 0.166E+03 -.354E+02 0.672E+01 -.178E+02 0.212E-03 -.304E-03 -.276E-02 -.185E+02 0.106E+03 -.149E+03 0.539E+02 -.995E+02 0.166E+03 -.354E+02 -.672E+01 -.178E+02 0.213E-03 0.304E-03 -.276E-02 0.185E+02 0.106E+03 0.149E+03 -.539E+02 -.995E+02 -.166E+03 0.354E+02 -.672E+01 0.178E+02 -.212E-03 0.304E-03 0.276E-02 0.237E+02 0.118E+03 0.786E+02 -.611E+02 -.107E+03 -.762E+02 0.373E+02 -.108E+02 -.236E+01 0.177E-02 0.107E-01 -.214E-01 -.237E+02 0.118E+03 -.786E+02 0.611E+02 -.107E+03 0.762E+02 -.373E+02 -.108E+02 0.236E+01 -.177E-02 0.107E-01 0.214E-01 -.237E+02 -.118E+03 -.786E+02 0.611E+02 0.107E+03 0.762E+02 -.373E+02 0.108E+02 0.236E+01 -.177E-02 -.107E-01 0.214E-01 0.237E+02 -.118E+03 0.786E+02 -.611E+02 0.107E+03 -.762E+02 0.373E+02 0.108E+02 -.236E+01 0.177E-02 -.107E-01 -.214E-01 -.190E+02 0.347E+02 -.288E+02 0.401E+02 -.127E+02 0.416E+02 -.210E+02 -.220E+02 -.128E+02 -.540E-02 0.136E-02 0.108E-02 0.190E+02 0.347E+02 0.288E+02 -.401E+02 -.127E+02 -.416E+02 0.210E+02 -.220E+02 0.128E+02 0.540E-02 0.136E-02 -.108E-02 0.190E+02 -.347E+02 0.288E+02 -.401E+02 0.127E+02 -.416E+02 0.210E+02 0.220E+02 0.128E+02 0.540E-02 -.136E-02 -.108E-02 -.190E+02 -.347E+02 -.288E+02 0.401E+02 0.127E+02 0.416E+02 -.210E+02 0.220E+02 -.128E+02 -.540E-02 -.136E-02 0.108E-02 0.327E+02 0.585E-05 -.500E+02 -.608E+02 0.243E-11 0.271E+02 0.280E+02 0.000E+00 0.228E+02 0.556E-02 0.328E-06 -.153E-01 -.327E+02 -.585E-05 0.500E+02 0.608E+02 -.641E-12 -.271E+02 -.280E+02 0.000E+00 -.228E+02 -.556E-02 -.328E-06 0.153E-01 -.719E+02 0.489E-05 -.363E+02 0.797E+02 -.954E-12 0.378E+02 -.784E+01 0.847E-21 -.145E+01 0.166E-03 -.124E-06 0.127E-02 0.719E+02 -.489E-05 0.363E+02 -.797E+02 0.128E-11 -.378E+02 0.784E+01 -.847E-21 0.145E+01 -.166E-03 0.124E-06 -.127E-02 0.323E+02 -.873E-06 -.914E+02 -.363E+02 -.213E-11 0.989E+02 0.405E+01 0.000E+00 -.746E+01 0.870E-04 -.137E-08 0.824E-03 -.323E+02 0.873E-06 0.914E+02 0.363E+02 0.224E-11 -.989E+02 -.405E+01 0.000E+00 0.746E+01 -.870E-04 0.137E-08 -.824E-03 -.532E+02 0.274E-05 -.382E+02 0.600E+02 -.536E-13 0.410E+02 -.676E+01 0.000E+00 -.276E+01 -.393E-03 0.184E-08 -.420E-03 0.532E+02 -.274E-05 0.382E+02 -.600E+02 0.527E-13 -.410E+02 0.676E+01 0.000E+00 0.276E+01 0.393E-03 -.184E-08 0.420E-03 0.476E+02 0.776E-06 -.894E+02 -.528E+02 -.608E-12 0.962E+02 0.513E+01 0.000E+00 -.669E+01 0.238E-03 0.248E-07 -.293E-03 -.476E+02 -.776E-06 0.894E+02 0.528E+02 0.632E-12 -.962E+02 -.513E+01 0.000E+00 0.669E+01 -.238E-03 -.248E-07 0.293E-03 -.364E+02 0.274E+02 -.480E+02 0.408E+02 -.294E+02 0.532E+02 -.441E+01 0.194E+01 -.511E+01 -.821E-04 -.140E-03 -.288E-03 0.364E+02 0.274E+02 0.480E+02 -.408E+02 -.294E+02 -.532E+02 0.441E+01 0.194E+01 0.511E+01 0.820E-04 -.140E-03 0.288E-03 0.364E+02 -.274E+02 0.480E+02 -.408E+02 0.294E+02 -.532E+02 0.441E+01 -.194E+01 0.511E+01 0.821E-04 0.140E-03 0.288E-03 -.364E+02 -.274E+02 -.480E+02 0.408E+02 0.294E+02 0.532E+02 -.441E+01 -.194E+01 -.511E+01 -.820E-04 0.140E-03 -.288E-03 0.401E+02 0.656E+02 0.198E+02 -.443E+02 -.718E+02 -.217E+02 0.415E+01 0.614E+01 0.189E+01 -.924E-03 -.480E-03 -.530E-03 -.401E+02 0.656E+02 -.198E+02 0.443E+02 -.718E+02 0.217E+02 -.415E+01 0.614E+01 -.189E+01 0.924E-03 -.480E-03 0.530E-03 -.401E+02 -.656E+02 -.198E+02 0.443E+02 0.718E+02 0.217E+02 -.415E+01 -.614E+01 -.189E+01 0.924E-03 0.480E-03 0.530E-03 0.401E+02 -.656E+02 0.198E+02 -.443E+02 0.718E+02 -.217E+02 0.415E+01 -.614E+01 0.189E+01 -.924E-03 0.480E-03 -.530E-03 -.620E+02 -.183E+02 0.465E+02 0.690E+02 0.179E+02 -.502E+02 -.693E+01 0.386E+00 0.367E+01 0.166E-03 -.195E-04 -.197E-03 0.620E+02 -.183E+02 -.465E+02 -.690E+02 0.179E+02 0.502E+02 0.693E+01 0.386E+00 -.367E+01 -.166E-03 -.195E-04 0.197E-03 0.620E+02 0.183E+02 -.465E+02 -.690E+02 -.179E+02 0.502E+02 0.693E+01 -.386E+00 -.367E+01 -.166E-03 0.195E-04 0.197E-03 -.620E+02 0.183E+02 0.465E+02 0.690E+02 -.179E+02 -.502E+02 -.693E+01 -.386E+00 0.367E+01 0.166E-03 0.195E-04 -.197E-03 -.200E+02 -.459E+02 -.241E+02 0.213E+02 0.495E+02 0.309E+02 -.136E+01 -.360E+01 -.682E+01 -.255E-03 0.373E-04 0.634E-03 0.200E+02 -.459E+02 0.241E+02 -.213E+02 0.495E+02 -.309E+02 0.136E+01 -.360E+01 0.682E+01 0.255E-03 0.373E-04 -.634E-03 0.200E+02 0.459E+02 0.241E+02 -.213E+02 -.495E+02 -.309E+02 0.136E+01 0.360E+01 0.682E+01 0.255E-03 -.373E-04 -.634E-03 -.200E+02 0.459E+02 -.241E+02 0.213E+02 -.495E+02 0.309E+02 -.136E+01 0.360E+01 -.682E+01 -.255E-03 -.373E-04 0.634E-03 -.467E+02 0.219E+02 0.642E+02 0.515E+02 -.211E+02 -.710E+02 -.479E+01 -.804E+00 0.678E+01 -.837E-03 0.370E-03 -.603E-03 0.467E+02 0.219E+02 -.642E+02 -.515E+02 -.211E+02 0.710E+02 0.479E+01 -.804E+00 -.678E+01 0.837E-03 0.370E-03 0.603E-03 0.467E+02 -.219E+02 -.642E+02 -.515E+02 0.211E+02 0.710E+02 0.479E+01 0.804E+00 -.678E+01 0.837E-03 -.370E-03 0.603E-03 -.467E+02 -.219E+02 0.642E+02 0.515E+02 0.211E+02 -.710E+02 -.479E+01 0.804E+00 0.678E+01 -.837E-03 -.370E-03 -.603E-03 -.386E+02 0.572E+02 -.235E+02 0.423E+02 -.620E+02 0.290E+02 -.369E+01 0.478E+01 -.551E+01 0.161E-03 -.166E-03 -.104E-02 0.386E+02 0.572E+02 0.235E+02 -.423E+02 -.620E+02 -.290E+02 0.369E+01 0.478E+01 0.551E+01 -.161E-03 -.166E-03 0.104E-02 0.386E+02 -.572E+02 0.235E+02 -.423E+02 0.620E+02 -.290E+02 0.369E+01 -.478E+01 0.551E+01 -.161E-03 0.166E-03 0.104E-02 -.386E+02 -.572E+02 -.235E+02 0.423E+02 0.620E+02 0.290E+02 -.369E+01 -.478E+01 -.551E+01 0.161E-03 0.166E-03 -.104E-02 -.235E+01 0.800E+02 -.373E+01 0.301E+01 -.877E+02 0.320E+01 -.691E+00 0.764E+01 0.513E+00 -.643E-03 -.456E-03 0.324E-03 0.235E+01 0.800E+02 0.373E+01 -.301E+01 -.877E+02 -.320E+01 0.691E+00 0.764E+01 -.513E+00 0.643E-03 -.456E-03 -.324E-03 0.235E+01 -.800E+02 0.373E+01 -.301E+01 0.877E+02 -.320E+01 0.691E+00 -.764E+01 -.513E+00 0.643E-03 0.456E-03 -.324E-03 -.235E+01 -.800E+02 -.373E+01 0.301E+01 0.877E+02 0.320E+01 -.691E+00 -.764E+01 0.513E+00 -.643E-03 0.456E-03 0.324E-03 0.446E+02 -.105E+02 0.214E+02 -.512E+02 0.122E+02 -.252E+02 0.666E+01 -.176E+01 0.384E+01 -.938E-03 -.113E-03 0.386E-03 -.446E+02 -.105E+02 -.214E+02 0.512E+02 0.122E+02 0.252E+02 -.666E+01 -.176E+01 -.384E+01 0.938E-03 -.113E-03 -.386E-03 -.446E+02 0.105E+02 -.214E+02 0.512E+02 -.122E+02 0.252E+02 -.666E+01 0.176E+01 -.384E+01 0.938E-03 0.113E-03 -.386E-03 0.446E+02 0.105E+02 0.214E+02 -.512E+02 -.122E+02 -.252E+02 0.666E+01 0.176E+01 0.384E+01 -.938E-03 0.113E-03 0.386E-03 -.590E+02 -.305E-06 0.160E+02 0.660E+02 0.161E-11 -.185E+02 -.700E+01 0.000E+00 0.245E+01 -.839E-03 0.836E-08 -.590E-03 0.590E+02 0.305E-06 -.160E+02 -.660E+02 -.121E-11 0.185E+02 0.700E+01 0.000E+00 -.245E+01 0.839E-03 -.836E-08 0.590E-03 0.134E+02 0.991E-07 -.794E+02 -.138E+02 0.778E-12 0.876E+02 0.440E+00 0.000E+00 -.811E+01 -.408E-03 -.285E-07 0.112E-03 -.134E+02 -.991E-07 0.794E+02 0.138E+02 0.381E-12 -.876E+02 -.440E+00 0.000E+00 0.811E+01 0.408E-03 0.285E-07 -.112E-03 ----------------------------------------------------------------------------------------------- -.124E-09 -.744E-10 -.354E-09 0.615E-12 0.238E-12 -.270E-12 0.311E-13 -.118E-13 0.124E-13 0.478E-11 -.694E-11 0.334E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37726 0.00000 3.89120 -0.004950 -0.000000 0.005499 5.49744 0.00000 5.44659 0.004950 -0.000000 -0.005499 2.97679 0.00000 8.78350 0.002732 -0.000000 0.000150 15.89790 0.00000 0.55429 -0.002732 -0.000000 -0.000150 22.86444 4.95077 7.82678 0.000812 -0.003729 -0.000281 15.74491 4.95077 1.41134 -0.000812 -0.003729 0.000281 5.87758 3.04831 1.46117 -0.000812 0.003729 0.000281 12.99711 3.04831 7.87662 0.000812 0.003729 -0.000281 9.43735 0.00000 4.66890 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.50368 3.99954 4.69382 -0.000000 -0.000000 0.000000 14.37101 3.99954 4.64398 -0.000000 -0.000000 0.000000 19.55536 4.00494 2.21056 -0.019518 -0.002068 -0.003429 19.05398 4.00494 7.02755 0.019518 -0.002068 0.003429 9.18666 3.99414 7.07739 0.019518 0.002068 0.003429 9.68804 3.99414 2.26040 -0.019518 0.002068 -0.003429 21.19007 5.28124 4.77107 0.054523 0.018687 -0.015770 17.41928 5.28124 4.46704 -0.054523 0.018687 0.015770 7.55195 2.71784 4.51688 -0.054523 -0.018687 0.015770 11.32274 2.71784 4.82091 0.054523 -0.018687 -0.015770 16.94330 2.72886 9.23261 -0.051249 0.000252 0.023531 21.66605 2.72886 0.00550 0.051249 0.000252 -0.023531 11.79872 5.27022 0.05534 0.051249 -0.000252 -0.023531 7.07597 5.27022 9.28245 -0.051249 -0.000252 0.023531 3.85390 0.00000 2.56229 -0.003430 -0.000000 0.009995 15.02080 0.00000 6.77550 0.003430 -0.000000 -0.009995 2.23431 0.00000 5.73862 -0.007578 -0.000000 0.010010 16.64038 0.00000 3.59917 0.007578 -0.000000 -0.010010 23.23183 6.21405 1.15990 0.010160 0.004653 0.005736 15.37751 6.21405 8.07821 -0.010160 0.004653 -0.005736 5.51018 1.78503 8.12805 -0.010160 -0.004653 -0.005736 13.36451 1.78503 1.20974 0.010160 -0.004653 0.005736 20.33662 3.85121 8.58831 -0.035580 0.006135 -0.006681 18.27272 3.85121 0.64980 0.035580 0.006135 0.006681 8.40539 4.14787 0.69964 0.035580 -0.006135 0.006681 10.46930 4.14787 8.63815 -0.035580 -0.006135 -0.006681 20.77754 4.15460 3.90073 -0.006753 0.030901 0.040125 17.83180 4.15460 5.33739 0.006753 0.030901 -0.040125 7.96447 3.84449 5.38723 0.006753 -0.030901 -0.040125 10.91022 3.84449 3.95057 -0.006753 -0.030901 0.040125 20.61264 5.12292 6.11828 -0.010652 -0.017419 -0.017978 17.99671 5.12292 3.11983 0.010652 -0.017419 0.017978 8.12938 2.87616 3.16967 0.010652 0.017419 0.017978 10.74531 2.87616 6.16812 -0.010652 0.017419 -0.017978 20.75018 6.58079 4.15698 -0.042834 0.008587 -0.018557 17.85916 6.58079 5.08113 0.042834 0.008587 0.018557 7.99184 1.41829 5.13097 0.042834 -0.008587 0.018557 10.88286 1.41829 4.20682 -0.042834 -0.008587 -0.018557 20.29265 1.43657 8.86823 -0.033191 -0.009887 0.004984 18.31670 1.43657 0.36988 0.033191 -0.009887 -0.004984 8.44937 6.56251 0.41972 0.033191 0.009887 -0.004984 10.42532 6.56251 8.91807 -0.033191 0.009887 0.004984 21.13798 2.92680 1.38952 -0.025702 -0.006269 0.000445 17.47136 2.92680 7.84859 0.025702 -0.006269 -0.000445 7.60403 5.07228 7.89843 0.025702 0.006269 -0.000445 11.27066 5.07228 1.43936 -0.025702 0.006269 0.000445 22.67681 5.35487 4.86929 0.005508 -0.036554 0.013484 15.93253 5.35487 4.36882 -0.005508 -0.036554 -0.013484 6.06521 2.64421 4.41866 -0.005508 0.036554 -0.013484 12.80949 2.64421 4.91913 0.005508 0.036554 0.013484 3.40169 2.68382 0.11954 0.021103 0.001331 0.006742 15.47301 2.68382 9.21825 -0.021103 0.001331 -0.006742 25.34033 5.31526 9.16841 -0.021103 -0.001331 -0.006742 13.26901 5.31526 0.06970 0.021103 -0.001331 0.006742 0.69593 0.00000 1.96375 0.037068 -0.000000 -0.047681 18.17876 0.00000 7.37404 -0.037068 -0.000000 0.047681 9.97190 0.00000 6.62405 0.025698 -0.000000 0.020593 8.90279 0.00000 2.71374 -0.025698 -0.000000 -0.020593 3.60759 2.74659 6.08378 0.021923 0.030308 0.006410 15.26710 2.74659 3.25401 -0.021923 0.030308 -0.006410 25.13443 5.25249 3.20417 -0.021923 -0.030308 -0.006410 13.47492 5.25249 6.03394 0.021923 -0.030308 0.006410 20.25871 5.81977 1.52593 -0.026824 0.014519 0.015689 18.35064 5.81977 7.71218 0.026824 0.014519 -0.015689 8.48331 2.17931 7.76202 0.026824 -0.014519 -0.015689 10.39138 2.17931 1.57577 -0.026824 -0.014519 0.015689 19.74737 2.26486 6.12622 0.014360 -0.012279 0.010278 18.86198 2.26486 3.11190 -0.014360 -0.012279 -0.010278 8.99465 5.73422 3.16173 -0.014360 0.012279 -0.010278 9.88004 5.73422 6.17606 0.014360 0.012279 0.010278 3.59054 2.98524 3.17408 0.015757 -0.002031 0.013832 15.28416 2.98524 6.16371 -0.015757 -0.002031 -0.013832 25.15148 5.01384 6.11387 -0.015757 0.002031 -0.013832 13.45786 5.01384 3.12424 0.015757 0.002031 0.013832 12.24833 0.00000 7.88440 0.014248 -0.000000 -0.034578 6.62636 0.00000 1.45339 -0.014248 -0.000000 0.034578 1.66063 0.00000 2.15954 -0.032334 -0.000000 0.002888 17.21406 0.00000 7.17825 0.032334 -0.000000 -0.002888 0.24409 0.00000 2.82277 -0.023224 -0.000000 0.043660 18.63060 0.00000 6.51502 0.023224 -0.000000 -0.043660 10.89204 0.00000 7.01657 -0.006052 -0.000000 -0.009360 7.98265 0.00000 2.32122 0.006052 -0.000000 0.009360 9.38449 0.00000 7.39806 -0.007169 -0.000000 0.005159 9.49020 0.00000 1.93973 0.007169 -0.000000 -0.005159 4.23507 2.44579 6.81090 -0.001792 -0.003704 0.001516 14.63962 2.44579 2.52689 0.001792 -0.003704 -0.001516 24.50694 5.55329 2.47705 0.001792 0.003704 -0.001516 14.10240 5.55329 6.76106 -0.001792 0.003704 0.001516 3.08296 1.93880 5.84742 -0.009266 -0.018548 -0.001266 15.79173 1.93880 3.49037 0.009266 -0.018548 0.001266 25.65906 6.06028 3.44053 0.009266 0.018548 0.001266 12.95029 6.06028 5.79758 -0.009266 0.018548 -0.001266 21.14261 5.77453 1.08586 0.013610 0.003314 0.010798 17.46674 5.77453 8.15225 -0.013610 0.003314 -0.010798 7.59941 2.22456 8.20209 -0.013610 -0.003314 -0.010798 11.27528 2.22456 1.13570 0.013610 -0.003314 0.010798 20.45296 6.27038 2.38477 0.012208 -0.014045 -0.021188 18.15639 6.27038 6.85334 -0.012208 -0.014045 0.021188 8.28906 1.72870 6.90318 -0.012208 0.014045 0.021188 10.58563 1.72870 2.43461 0.012208 0.014045 -0.021188 20.32853 2.35090 5.34571 -0.010169 0.009248 0.004969 18.28081 2.35090 3.89241 0.010169 0.009248 -0.004969 8.41349 5.64819 3.94225 0.010169 -0.009248 -0.004969 10.46120 5.64819 5.39554 -0.010169 -0.009248 0.004969 20.21217 1.69188 6.77377 0.004309 0.013083 -0.033556 18.39718 1.69188 2.46434 -0.004309 0.013083 0.033556 8.52985 6.30720 2.51418 -0.004309 -0.013083 0.033556 10.34484 6.30720 6.82361 0.004309 -0.013083 -0.033556 3.67163 2.00095 3.10184 -0.005971 0.015775 -0.003629 15.20307 2.00095 6.23596 0.005971 0.015775 0.003629 25.07039 5.99813 6.18612 0.005971 -0.015775 0.003629 13.53895 5.99813 3.05200 -0.005971 -0.015775 -0.003629 22.48811 3.19275 2.59020 0.004288 -0.007575 0.001306 16.12123 3.19275 6.64791 -0.004288 -0.007575 -0.001306 6.25391 4.80634 6.69775 -0.004288 0.007575 -0.001306 12.62079 4.80634 2.64004 0.004288 0.007575 0.001306 13.19655 0.00000 7.58496 -0.023699 -0.000000 0.012840 5.67814 0.00000 1.75284 0.023699 -0.000000 -0.012840 12.22275 0.00000 8.86537 0.009836 -0.000000 0.016473 6.65194 0.00000 0.47243 -0.009836 -0.000000 -0.016473 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2253921527 eV energy without entropy= -689.2253921527 energy(sigma->0) = -689.22539215 d Force = 0.2905403E-03[-0.697E-03, 0.128E-02] d Energy = 0.2393348E-03 0.512E-04 d Force =-0.2972918E+01[-0.298E+01,-0.297E+01] d Ewald =-0.4765814E+01 0.179E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2210569E-02 (-0.2984587E-01) number of electron 559.9999959 magnetization augmentation part 35.1094211 magnetization free energy = -0.676529831535E+03 energy without entropy= -0.676529831535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4781688E-03 (-0.6322764E-03) number of electron 559.9999959 magnetization augmentation part 35.1126321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8547 0.8547 free energy = -0.676530309704E+03 energy without entropy= -0.676530309704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3647213E-04 (-0.1793379E-04) number of electron 559.9999959 magnetization augmentation part 35.1130925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3337 1.1289 1.5385 free energy = -0.676530273232E+03 energy without entropy= -0.676530273232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9266034E-05 (-0.1037701E-04) number of electron 559.9999959 magnetization augmentation part 35.1126160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3179 2.1779 0.9553 0.8205 free energy = -0.676530263966E+03 energy without entropy= -0.676530263966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) :-0.1726774E-05 (-0.1663624E-05) number of electron 559.9999959 magnetization augmentation part 35.1126160 magnetization free energy = -0.676530265693E+03 energy without entropy= -0.676530265693E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2790 2 -35.2790 3 -34.8964 4 -34.8964 5 -34.8080 6 -34.8080 7 -34.8080 8 -34.8080 9 -38.9097 10 -38.9337 11 -38.8485 12 -38.8485 13 -38.8356 14 -38.8356 15 -38.8356 16 -38.8356 17 -95.0302 18 -95.0302 19 -95.0302 20 -95.0302 21 -94.6793 22 -94.6793 23 -94.6793 24 -94.6793 25 -93.7645 26 -93.7645 27 -93.2320 28 -93.2320 29 -93.0971 30 -93.0971 31 -93.0971 32 -93.0971 33 -74.2651 34 -74.2651 35 -74.2651 36 -74.2651 37 -74.5600 38 -74.5600 39 -74.5600 40 -74.5600 41 -74.5067 42 -74.5067 43 -74.5067 44 -74.5067 45 -74.7093 46 -74.7092 47 -74.7093 48 -74.7092 49 -74.3864 50 -74.3864 51 -74.3864 52 -74.3864 53 -74.3616 54 -74.3616 55 -74.3616 56 -74.3616 57 -74.6042 58 -74.6042 59 -74.6042 60 -74.6042 61 -74.0109 62 -74.0109 63 -74.0109 64 -74.0109 65 -75.0215 66 -75.0215 67 -74.7062 68 -74.7062 69 -74.9465 70 -74.9465 71 -74.9465 72 -74.9465 73 -74.6934 74 -74.6934 75 -74.6934 76 -74.6934 77 -75.2779 78 -75.2779 79 -75.2779 80 -75.2779 81 -74.9341 82 -74.9341 83 -74.9341 84 -74.9341 85 -74.9383 86 -74.9383 87 -38.5184 88 -38.5184 89 -38.9551 90 -38.9551 91 -37.8424 92 -37.8424 93 -38.7852 94 -38.7852 95 -38.0813 96 -38.0813 97 -38.0813 98 -38.0813 99 -38.4146 100 -38.4147 101 -38.4146 102 -38.4147 103 -38.0885 104 -38.0885 105 -38.0885 106 -38.0885 107 -38.3119 108 -38.3119 109 -38.3119 110 -38.3119 111 -38.9482 112 -38.9481 113 -38.9482 114 -38.9481 115 -38.8014 116 -38.8014 117 -38.8014 118 -38.8014 119 -38.4263 120 -38.4263 121 -38.4263 122 -38.4263 123 -38.2291 124 -38.2291 125 -38.2291 126 -38.2291 127 -38.4206 128 -38.4206 129 -38.5865 130 -38.5865 E-fermi : -0.0499 XC(G=0): -8.6642 alpha+bet : -7.9123 Fermi energy: -0.0498661679 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0028 2.00000 2 -28.0028 2.00000 3 -27.6397 2.00000 4 -27.6396 2.00000 5 -27.5460 2.00000 6 -27.5460 2.00000 7 -27.5397 2.00000 8 -27.5396 2.00000 9 -23.4789 2.00000 10 -23.4693 2.00000 11 -23.4094 2.00000 12 -23.4060 2.00000 13 -23.1145 2.00000 14 -23.1089 2.00000 15 -23.0556 2.00000 16 -23.0508 2.00000 17 -20.0307 2.00000 18 -20.0024 2.00000 19 -19.9552 2.00000 20 -19.9214 2.00000 21 -19.7922 2.00000 22 -19.7711 2.00000 23 -19.7342 2.00000 24 -19.7313 2.00000 25 -19.6938 2.00000 26 -19.6674 2.00000 27 -19.6271 2.00000 28 -19.6240 2.00000 29 -19.5644 2.00000 30 -19.5585 2.00000 31 -19.5459 2.00000 32 -19.5366 2.00000 33 -19.5323 2.00000 34 -19.4993 2.00000 35 -19.4970 2.00000 36 -19.4885 2.00000 37 -19.3166 2.00000 38 -19.2850 2.00000 39 -19.2400 2.00000 40 -19.2363 2.00000 41 -19.2313 2.00000 42 -19.2223 2.00000 43 -19.1928 2.00000 44 -19.1910 2.00000 45 -19.1873 2.00000 46 -19.1765 2.00000 47 -19.1205 2.00000 48 -19.1156 2.00000 49 -19.0908 2.00000 50 -19.0560 2.00000 51 -18.9592 2.00000 52 -18.9239 2.00000 53 -18.9178 2.00000 54 -18.9136 2.00000 55 -18.8726 2.00000 56 -18.8579 2.00000 57 -18.8553 2.00000 58 -18.8544 2.00000 59 -18.8090 2.00000 60 -18.7905 2.00000 61 -18.7536 2.00000 62 -18.7320 2.00000 63 -13.4415 2.00000 64 -13.4400 2.00000 65 -12.8782 2.00000 66 -12.8722 2.00000 67 -12.8245 2.00000 68 -12.8210 2.00000 69 -12.7353 2.00000 70 -12.7329 2.00000 71 -11.5152 2.00000 72 -11.5150 2.00000 73 -11.5080 2.00000 74 -11.5057 2.00000 75 -11.4766 2.00000 76 -11.4766 2.00000 77 -11.1803 2.00000 78 -11.1751 2.00000 79 -11.1543 2.00000 80 -11.1489 2.00000 81 -11.1479 2.00000 82 -11.1435 2.00000 83 -11.1241 2.00000 84 -11.1208 2.00000 85 -11.0953 2.00000 86 -11.0918 2.00000 87 -11.0668 2.00000 88 -11.0626 2.00000 89 -11.0431 2.00000 90 -11.0387 2.00000 91 -11.0369 2.00000 92 -11.0367 2.00000 93 -11.0271 2.00000 94 -11.0251 2.00000 95 -9.4970 2.00000 96 -9.3195 2.00000 97 -9.2884 2.00000 98 -9.1128 2.00000 99 -9.0521 2.00000 100 -8.8112 2.00000 101 -8.8065 2.00000 102 -8.6603 2.00000 103 -8.1026 2.00000 104 -7.9533 2.00000 105 -7.8595 2.00000 106 -7.7210 2.00000 107 -7.6960 2.00000 108 -7.6886 2.00000 109 -7.6613 2.00000 110 -7.6273 2.00000 111 -7.5956 2.00000 112 -7.5271 2.00000 113 -7.4830 2.00000 114 -7.4681 2.00000 115 -7.4492 2.00000 116 -7.4364 2.00000 117 -7.4125 2.00000 118 -7.3456 2.00000 119 -7.3386 2.00000 120 -7.3074 2.00000 121 -7.2628 2.00000 122 -7.1899 2.00000 123 -7.1775 2.00000 124 -7.0735 2.00000 125 -7.0341 2.00000 126 -6.9779 2.00000 127 -6.9703 2.00000 128 -6.8543 2.00000 129 -6.7959 2.00000 130 -6.7437 2.00000 131 -6.6542 2.00000 132 -6.6528 2.00000 133 -6.6419 2.00000 134 -6.5975 2.00000 135 -6.5713 2.00000 136 -6.5310 2.00000 137 -6.3769 2.00000 138 -6.3765 2.00000 139 -6.3317 2.00000 140 -6.2446 2.00000 141 -6.2193 2.00000 142 -6.1944 2.00000 143 -6.1000 2.00000 144 -6.0900 2.00000 145 -5.9335 2.00000 146 -5.9327 2.00000 147 -5.7439 2.00000 148 -5.7017 2.00000 149 -5.3593 2.00000 150 -5.3190 2.00000 151 -5.1901 2.00000 152 -5.1709 2.00000 153 -4.9451 2.00000 154 -4.8662 2.00000 155 -4.8624 2.00000 156 -4.8468 2.00000 157 -4.7725 2.00000 158 -4.6954 2.00000 159 -4.6542 2.00000 160 -4.5982 2.00000 161 -4.5920 2.00000 162 -4.5490 2.00000 163 -4.4487 2.00000 164 -4.4392 2.00000 165 -4.3383 2.00000 166 -4.3042 2.00000 167 -4.1439 2.00000 168 -4.1293 2.00000 169 -3.8352 2.00000 170 -3.7575 2.00000 171 -3.7445 2.00000 172 -3.7176 2.00000 173 -3.6552 2.00000 174 -3.6137 2.00000 175 -3.5459 2.00000 176 -3.5011 2.00000 177 -3.4897 2.00000 178 -3.4522 2.00000 179 -3.4281 2.00000 180 -3.3652 2.00000 181 -3.2758 2.00000 182 -3.2716 2.00000 183 -3.2401 2.00000 184 -3.2291 2.00000 185 -3.2193 2.00000 186 -3.1971 2.00000 187 -3.1887 2.00000 188 -3.1505 2.00000 189 -3.1311 2.00000 190 -3.1022 2.00000 191 -3.0797 2.00000 192 -3.0014 2.00000 193 -2.9865 2.00000 194 -2.9836 2.00000 195 -2.9117 2.00000 196 -2.8685 2.00000 197 -2.8363 2.00000 198 -2.8293 2.00000 199 -2.8226 2.00000 200 -2.7581 2.00000 201 -2.7473 2.00000 202 -2.6946 2.00000 203 -2.5807 2.00000 204 -2.5668 2.00000 205 -2.5561 2.00000 206 -2.5239 2.00000 207 -2.5211 2.00000 208 -2.5010 2.00000 209 -2.4013 2.00000 210 -2.3798 2.00000 211 -2.3304 2.00000 212 -2.3075 2.00000 213 -2.2722 2.00000 214 -2.2481 2.00000 215 -2.2347 2.00000 216 -2.2320 2.00000 217 -2.1569 2.00000 218 -2.1317 2.00000 219 -2.0846 2.00000 220 -2.0187 2.00000 221 -1.9645 2.00000 222 -1.9583 2.00000 223 -1.9122 2.00000 224 -1.7767 2.00000 225 -1.7750 2.00000 226 -1.7534 2.00000 227 -1.7433 2.00000 228 -1.7061 2.00000 229 -1.5971 2.00000 230 -1.5846 2.00000 231 -1.5594 2.00000 232 -1.5485 2.00000 233 -1.5125 2.00000 234 -1.5002 2.00000 235 -1.4144 2.00000 236 -1.3926 2.00000 237 -1.3432 2.00000 238 -1.2888 2.00000 239 -1.2775 2.00000 240 -1.2375 2.00000 241 -1.2229 2.00000 242 -1.2038 2.00000 243 -1.2004 2.00000 244 -1.1978 2.00000 245 -1.1516 2.00000 246 -1.1037 2.00000 247 -1.1032 2.00000 248 -1.0768 2.00000 249 -1.0679 2.00000 250 -1.0611 2.00000 251 -1.0524 2.00000 252 -0.9857 2.00000 253 -0.9818 2.00000 254 -0.9607 2.00000 255 -0.9498 2.00000 256 -0.9275 2.00000 257 -0.9192 2.00000 258 -0.8924 2.00000 259 -0.8823 2.00000 260 -0.8728 2.00000 261 -0.8583 2.00000 262 -0.8566 2.00000 263 -0.8471 2.00000 264 -0.8287 2.00000 265 -0.8167 2.00000 266 -0.8131 2.00000 267 -0.7491 2.00000 268 -0.7311 2.00000 269 -0.7149 2.00000 270 -0.7090 2.00000 271 -0.6651 2.00000 272 -0.6548 2.00000 273 -0.6518 2.00000 274 -0.6451 2.00000 275 -0.5734 2.00000 276 -0.5559 2.00000 277 -0.5363 2.00000 278 -0.5314 2.00000 279 -0.3681 2.00000 280 -0.3507 2.00000 281 4.6476 0.00000 282 5.7754 0.00000 283 5.9964 0.00000 284 6.2789 0.00000 285 6.3909 0.00000 286 6.5882 0.00000 287 6.6211 0.00000 288 6.7140 0.00000 289 6.8785 0.00000 290 6.9221 0.00000 291 7.0796 0.00000 292 7.1373 0.00000 293 7.1398 0.00000 294 7.2152 0.00000 295 7.3150 0.00000 296 7.3168 0.00000 297 7.3706 0.00000 298 7.4016 0.00000 299 7.6160 0.00000 300 7.6657 0.00000 301 7.6681 0.00000 302 7.6925 0.00000 303 7.7712 0.00000 304 7.7761 0.00000 305 7.7870 0.00000 306 7.8104 0.00000 307 7.8215 0.00000 308 7.8957 0.00000 309 7.9319 0.00000 310 7.9844 0.00000 311 8.0142 0.00000 312 8.0178 0.00000 313 8.0182 0.00000 314 8.0754 0.00000 315 8.1313 0.00000 316 8.1368 0.00000 317 8.1439 0.00000 318 8.1752 0.00000 319 8.2070 0.00000 320 8.2639 0.00000 321 8.2718 0.00000 322 8.2819 0.00000 323 8.3321 0.00000 324 8.4234 0.00000 325 8.4287 0.00000 326 8.4305 0.00000 327 8.4641 0.00000 328 8.4946 0.00000 329 8.5204 0.00000 330 8.6056 0.00000 331 8.6623 0.00000 332 8.6749 0.00000 333 8.6856 0.00000 334 8.6894 0.00000 335 8.7430 0.00000 336 8.7638 0.00000 337 8.7947 0.00000 338 8.7967 0.00000 339 8.9257 0.00000 340 8.9323 0.00000 341 8.9339 0.00000 342 8.9532 0.00000 343 8.9792 0.00000 344 9.0034 0.00000 345 9.0380 0.00000 346 9.0592 0.00000 347 9.1177 0.00000 348 9.1645 0.00000 349 9.1727 0.00000 350 9.1983 0.00000 351 9.2225 0.00000 352 9.2608 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0028 2.00000 2 -28.0028 2.00000 3 -27.6397 2.00000 4 -27.6397 2.00000 5 -27.5460 2.00000 6 -27.5460 2.00000 7 -27.5396 2.00000 8 -27.5396 2.00000 9 -23.4781 2.00000 10 -23.4701 2.00000 11 -23.4101 2.00000 12 -23.4052 2.00000 13 -23.1150 2.00000 14 -23.1084 2.00000 15 -23.0550 2.00000 16 -23.0514 2.00000 17 -20.0304 2.00000 18 -20.0028 2.00000 19 -19.9548 2.00000 20 -19.9222 2.00000 21 -19.7904 2.00000 22 -19.7705 2.00000 23 -19.7346 2.00000 24 -19.7331 2.00000 25 -19.6939 2.00000 26 -19.6659 2.00000 27 -19.6271 2.00000 28 -19.6266 2.00000 29 -19.5624 2.00000 30 -19.5601 2.00000 31 -19.5503 2.00000 32 -19.5344 2.00000 33 -19.5293 2.00000 34 -19.5003 2.00000 35 -19.4932 2.00000 36 -19.4911 2.00000 37 -19.3137 2.00000 38 -19.2877 2.00000 39 -19.2432 2.00000 40 -19.2345 2.00000 41 -19.2298 2.00000 42 -19.2254 2.00000 43 -19.1951 2.00000 44 -19.1907 2.00000 45 -19.1849 2.00000 46 -19.1747 2.00000 47 -19.1221 2.00000 48 -19.1150 2.00000 49 -19.0837 2.00000 50 -19.0616 2.00000 51 -18.9589 2.00000 52 -18.9239 2.00000 53 -18.9185 2.00000 54 -18.9138 2.00000 55 -18.8731 2.00000 56 -18.8571 2.00000 57 -18.8553 2.00000 58 -18.8540 2.00000 59 -18.8089 2.00000 60 -18.7905 2.00000 61 -18.7538 2.00000 62 -18.7320 2.00000 63 -13.4408 2.00000 64 -13.4407 2.00000 65 -12.8756 2.00000 66 -12.8749 2.00000 67 -12.8230 2.00000 68 -12.8224 2.00000 69 -12.7342 2.00000 70 -12.7337 2.00000 71 -11.5154 2.00000 72 -11.5150 2.00000 73 -11.5073 2.00000 74 -11.5064 2.00000 75 -11.4767 2.00000 76 -11.4765 2.00000 77 -11.1781 2.00000 78 -11.1779 2.00000 79 -11.1543 2.00000 80 -11.1541 2.00000 81 -11.1422 2.00000 82 -11.1422 2.00000 83 -11.1239 2.00000 84 -11.1235 2.00000 85 -11.0932 2.00000 86 -11.0932 2.00000 87 -11.0647 2.00000 88 -11.0646 2.00000 89 -11.0414 2.00000 90 -11.0410 2.00000 91 -11.0370 2.00000 92 -11.0368 2.00000 93 -11.0260 2.00000 94 -11.0260 2.00000 95 -9.4885 2.00000 96 -9.3390 2.00000 97 -9.2760 2.00000 98 -9.1409 2.00000 99 -9.0002 2.00000 100 -8.8623 2.00000 101 -8.7803 2.00000 102 -8.6625 2.00000 103 -8.0888 2.00000 104 -7.9781 2.00000 105 -7.8616 2.00000 106 -7.7080 2.00000 107 -7.6969 2.00000 108 -7.6861 2.00000 109 -7.6519 2.00000 110 -7.6440 2.00000 111 -7.5658 2.00000 112 -7.5545 2.00000 113 -7.4905 2.00000 114 -7.4499 2.00000 115 -7.4383 2.00000 116 -7.4331 2.00000 117 -7.3840 2.00000 118 -7.3754 2.00000 119 -7.3289 2.00000 120 -7.3200 2.00000 121 -7.2517 2.00000 122 -7.1928 2.00000 123 -7.1619 2.00000 124 -7.0952 2.00000 125 -7.0228 2.00000 126 -6.9927 2.00000 127 -6.9795 2.00000 128 -6.9385 2.00000 129 -6.7471 2.00000 130 -6.7182 2.00000 131 -6.6801 2.00000 132 -6.6506 2.00000 133 -6.6164 2.00000 134 -6.5755 2.00000 135 -6.5638 2.00000 136 -6.5288 2.00000 137 -6.4237 2.00000 138 -6.3491 2.00000 139 -6.3417 2.00000 140 -6.2367 2.00000 141 -6.2302 2.00000 142 -6.1958 2.00000 143 -6.0949 2.00000 144 -6.0923 2.00000 145 -5.9414 2.00000 146 -5.9232 2.00000 147 -5.7347 2.00000 148 -5.7109 2.00000 149 -5.3479 2.00000 150 -5.3257 2.00000 151 -5.2136 2.00000 152 -5.1671 2.00000 153 -4.9153 2.00000 154 -4.8994 2.00000 155 -4.8451 2.00000 156 -4.8027 2.00000 157 -4.7652 2.00000 158 -4.7349 2.00000 159 -4.6217 2.00000 160 -4.6054 2.00000 161 -4.5906 2.00000 162 -4.5745 2.00000 163 -4.4456 2.00000 164 -4.4361 2.00000 165 -4.3327 2.00000 166 -4.3290 2.00000 167 -4.1525 2.00000 168 -4.1243 2.00000 169 -3.8456 2.00000 170 -3.7715 2.00000 171 -3.7248 2.00000 172 -3.7132 2.00000 173 -3.6471 2.00000 174 -3.6204 2.00000 175 -3.5639 2.00000 176 -3.5274 2.00000 177 -3.4690 2.00000 178 -3.4603 2.00000 179 -3.4197 2.00000 180 -3.3845 2.00000 181 -3.2749 2.00000 182 -3.2473 2.00000 183 -3.2364 2.00000 184 -3.2230 2.00000 185 -3.1987 2.00000 186 -3.1844 2.00000 187 -3.1741 2.00000 188 -3.1717 2.00000 189 -3.1383 2.00000 190 -3.1011 2.00000 191 -3.0811 2.00000 192 -2.9988 2.00000 193 -2.9919 2.00000 194 -2.9632 2.00000 195 -2.9300 2.00000 196 -2.8903 2.00000 197 -2.8762 2.00000 198 -2.8255 2.00000 199 -2.7970 2.00000 200 -2.7388 2.00000 201 -2.7192 2.00000 202 -2.7074 2.00000 203 -2.5713 2.00000 204 -2.5604 2.00000 205 -2.5467 2.00000 206 -2.5314 2.00000 207 -2.5229 2.00000 208 -2.5069 2.00000 209 -2.4128 2.00000 210 -2.3748 2.00000 211 -2.3173 2.00000 212 -2.3153 2.00000 213 -2.2711 2.00000 214 -2.2578 2.00000 215 -2.2190 2.00000 216 -2.2148 2.00000 217 -2.1626 2.00000 218 -2.1384 2.00000 219 -2.1233 2.00000 220 -2.0042 2.00000 221 -1.9736 2.00000 222 -1.9527 2.00000 223 -1.9011 2.00000 224 -1.7865 2.00000 225 -1.7827 2.00000 226 -1.7498 2.00000 227 -1.7329 2.00000 228 -1.7224 2.00000 229 -1.5932 2.00000 230 -1.5903 2.00000 231 -1.5447 2.00000 232 -1.5400 2.00000 233 -1.5232 2.00000 234 -1.4695 2.00000 235 -1.4159 2.00000 236 -1.4061 2.00000 237 -1.3433 2.00000 238 -1.2951 2.00000 239 -1.2848 2.00000 240 -1.2298 2.00000 241 -1.2294 2.00000 242 -1.2062 2.00000 243 -1.1944 2.00000 244 -1.1798 2.00000 245 -1.1481 2.00000 246 -1.1239 2.00000 247 -1.1064 2.00000 248 -1.0988 2.00000 249 -1.0651 2.00000 250 -1.0372 2.00000 251 -1.0277 2.00000 252 -1.0221 2.00000 253 -0.9944 2.00000 254 -0.9658 2.00000 255 -0.9423 2.00000 256 -0.9296 2.00000 257 -0.9266 2.00000 258 -0.9006 2.00000 259 -0.9005 2.00000 260 -0.8725 2.00000 261 -0.8683 2.00000 262 -0.8275 2.00000 263 -0.8236 2.00000 264 -0.8064 2.00000 265 -0.7973 2.00000 266 -0.7852 2.00000 267 -0.7748 2.00000 268 -0.7367 2.00000 269 -0.7250 2.00000 270 -0.7222 2.00000 271 -0.6808 2.00000 272 -0.6555 2.00000 273 -0.6552 2.00000 274 -0.6450 2.00000 275 -0.5766 2.00000 276 -0.5653 2.00000 277 -0.5605 2.00000 278 -0.4747 2.00000 279 -0.3769 2.00000 280 -0.3640 2.00000 281 4.9956 0.00000 282 5.1732 0.00000 283 6.0983 0.00000 284 6.1781 0.00000 285 6.4106 0.00000 286 6.5908 0.00000 287 6.6357 0.00000 288 6.7829 0.00000 289 6.9304 0.00000 290 7.0471 0.00000 291 7.1034 0.00000 292 7.1943 0.00000 293 7.2724 0.00000 294 7.2854 0.00000 295 7.3160 0.00000 296 7.3648 0.00000 297 7.3861 0.00000 298 7.4868 0.00000 299 7.5560 0.00000 300 7.5598 0.00000 301 7.6240 0.00000 302 7.6345 0.00000 303 7.7124 0.00000 304 7.7649 0.00000 305 7.7699 0.00000 306 7.8054 0.00000 307 7.8808 0.00000 308 7.9062 0.00000 309 7.9084 0.00000 310 7.9418 0.00000 311 7.9672 0.00000 312 7.9964 0.00000 313 8.0263 0.00000 314 8.0399 0.00000 315 8.0869 0.00000 316 8.0907 0.00000 317 8.1363 0.00000 318 8.1922 0.00000 319 8.2136 0.00000 320 8.2518 0.00000 321 8.2976 0.00000 322 8.3077 0.00000 323 8.3538 0.00000 324 8.3895 0.00000 325 8.4428 0.00000 326 8.4479 0.00000 327 8.4783 0.00000 328 8.4855 0.00000 329 8.5224 0.00000 330 8.5390 0.00000 331 8.5822 0.00000 332 8.6373 0.00000 333 8.6506 0.00000 334 8.7168 0.00000 335 8.7317 0.00000 336 8.8050 0.00000 337 8.8077 0.00000 338 8.8425 0.00000 339 8.8694 0.00000 340 8.9393 0.00000 341 8.9488 0.00000 342 8.9758 0.00000 343 8.9780 0.00000 344 9.0078 0.00000 345 9.0297 0.00000 346 9.0334 0.00000 347 9.1351 0.00000 348 9.1726 0.00000 349 9.1956 0.00000 350 9.2069 0.00000 351 9.2191 0.00000 352 9.2706 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0028 2.00000 2 -28.0028 2.00000 3 -27.6397 2.00000 4 -27.6396 2.00000 5 -27.5460 2.00000 6 -27.5460 2.00000 7 -27.5397 2.00000 8 -27.5396 2.00000 9 -23.4773 2.00000 10 -23.4709 2.00000 11 -23.4110 2.00000 12 -23.4044 2.00000 13 -23.1155 2.00000 14 -23.1079 2.00000 15 -23.0545 2.00000 16 -23.0520 2.00000 17 -20.0311 2.00000 18 -20.0020 2.00000 19 -19.9549 2.00000 20 -19.9219 2.00000 21 -19.7887 2.00000 22 -19.7706 2.00000 23 -19.7363 2.00000 24 -19.7333 2.00000 25 -19.6943 2.00000 26 -19.6644 2.00000 27 -19.6288 2.00000 28 -19.6274 2.00000 29 -19.5615 2.00000 30 -19.5591 2.00000 31 -19.5555 2.00000 32 -19.5334 2.00000 33 -19.5249 2.00000 34 -19.5030 2.00000 35 -19.4937 2.00000 36 -19.4894 2.00000 37 -19.3097 2.00000 38 -19.2901 2.00000 39 -19.2482 2.00000 40 -19.2360 2.00000 41 -19.2276 2.00000 42 -19.2253 2.00000 43 -19.1979 2.00000 44 -19.1878 2.00000 45 -19.1835 2.00000 46 -19.1747 2.00000 47 -19.1275 2.00000 48 -19.1065 2.00000 49 -19.0792 2.00000 50 -19.0684 2.00000 51 -18.9592 2.00000 52 -18.9231 2.00000 53 -18.9188 2.00000 54 -18.9147 2.00000 55 -18.8736 2.00000 56 -18.8564 2.00000 57 -18.8556 2.00000 58 -18.8536 2.00000 59 -18.8088 2.00000 60 -18.7905 2.00000 61 -18.7540 2.00000 62 -18.7321 2.00000 63 -13.4415 2.00000 64 -13.4400 2.00000 65 -12.8780 2.00000 66 -12.8726 2.00000 67 -12.8238 2.00000 68 -12.8213 2.00000 69 -12.7357 2.00000 70 -12.7323 2.00000 71 -11.5158 2.00000 72 -11.5148 2.00000 73 -11.5071 2.00000 74 -11.5066 2.00000 75 -11.4767 2.00000 76 -11.4765 2.00000 77 -11.1800 2.00000 78 -11.1753 2.00000 79 -11.1539 2.00000 80 -11.1498 2.00000 81 -11.1485 2.00000 82 -11.1429 2.00000 83 -11.1250 2.00000 84 -11.1202 2.00000 85 -11.0949 2.00000 86 -11.0928 2.00000 87 -11.0670 2.00000 88 -11.0623 2.00000 89 -11.0436 2.00000 90 -11.0380 2.00000 91 -11.0377 2.00000 92 -11.0362 2.00000 93 -11.0271 2.00000 94 -11.0252 2.00000 95 -9.4964 2.00000 96 -9.3140 2.00000 97 -9.2798 2.00000 98 -9.1282 2.00000 99 -9.0242 2.00000 100 -8.8499 2.00000 101 -8.8419 2.00000 102 -8.6085 2.00000 103 -8.0942 2.00000 104 -7.9663 2.00000 105 -7.8669 2.00000 106 -7.7391 2.00000 107 -7.6917 2.00000 108 -7.6850 2.00000 109 -7.6516 2.00000 110 -7.6287 2.00000 111 -7.6163 2.00000 112 -7.4992 2.00000 113 -7.4680 2.00000 114 -7.4562 2.00000 115 -7.4365 2.00000 116 -7.4308 2.00000 117 -7.4013 2.00000 118 -7.3574 2.00000 119 -7.3252 2.00000 120 -7.3074 2.00000 121 -7.2508 2.00000 122 -7.2236 2.00000 123 -7.1999 2.00000 124 -7.0950 2.00000 125 -7.0278 2.00000 126 -6.9803 2.00000 127 -6.9582 2.00000 128 -6.8929 2.00000 129 -6.8245 2.00000 130 -6.7504 2.00000 131 -6.6429 2.00000 132 -6.6342 2.00000 133 -6.6143 2.00000 134 -6.5663 2.00000 135 -6.5449 2.00000 136 -6.5429 2.00000 137 -6.4213 2.00000 138 -6.3712 2.00000 139 -6.3391 2.00000 140 -6.2339 2.00000 141 -6.2277 2.00000 142 -6.1891 2.00000 143 -6.1041 2.00000 144 -6.0863 2.00000 145 -5.9516 2.00000 146 -5.9112 2.00000 147 -5.7258 2.00000 148 -5.7200 2.00000 149 -5.3752 2.00000 150 -5.2782 2.00000 151 -5.2378 2.00000 152 -5.1637 2.00000 153 -4.9441 2.00000 154 -4.8946 2.00000 155 -4.8089 2.00000 156 -4.7977 2.00000 157 -4.7813 2.00000 158 -4.6876 2.00000 159 -4.6713 2.00000 160 -4.5849 2.00000 161 -4.5840 2.00000 162 -4.5768 2.00000 163 -4.5157 2.00000 164 -4.3750 2.00000 165 -4.3472 2.00000 166 -4.3358 2.00000 167 -4.1574 2.00000 168 -4.1192 2.00000 169 -3.8604 2.00000 170 -3.7475 2.00000 171 -3.7449 2.00000 172 -3.7057 2.00000 173 -3.6514 2.00000 174 -3.6391 2.00000 175 -3.5309 2.00000 176 -3.5127 2.00000 177 -3.4983 2.00000 178 -3.4334 2.00000 179 -3.4145 2.00000 180 -3.4052 2.00000 181 -3.2933 2.00000 182 -3.2709 2.00000 183 -3.2385 2.00000 184 -3.2195 2.00000 185 -3.1969 2.00000 186 -3.1768 2.00000 187 -3.1761 2.00000 188 -3.1620 2.00000 189 -3.1059 2.00000 190 -3.1001 2.00000 191 -3.0895 2.00000 192 -3.0240 2.00000 193 -3.0075 2.00000 194 -2.9503 2.00000 195 -2.9144 2.00000 196 -2.8845 2.00000 197 -2.8584 2.00000 198 -2.8132 2.00000 199 -2.7938 2.00000 200 -2.7398 2.00000 201 -2.7319 2.00000 202 -2.6865 2.00000 203 -2.5830 2.00000 204 -2.5684 2.00000 205 -2.5531 2.00000 206 -2.5406 2.00000 207 -2.5200 2.00000 208 -2.4890 2.00000 209 -2.4250 2.00000 210 -2.3727 2.00000 211 -2.3345 2.00000 212 -2.2841 2.00000 213 -2.2747 2.00000 214 -2.2738 2.00000 215 -2.2087 2.00000 216 -2.2027 2.00000 217 -2.2026 2.00000 218 -2.1147 2.00000 219 -2.0762 2.00000 220 -2.0316 2.00000 221 -1.9621 2.00000 222 -1.9601 2.00000 223 -1.9150 2.00000 224 -1.7980 2.00000 225 -1.7758 2.00000 226 -1.7701 2.00000 227 -1.7494 2.00000 228 -1.7083 2.00000 229 -1.5992 2.00000 230 -1.5744 2.00000 231 -1.5496 2.00000 232 -1.5292 2.00000 233 -1.5283 2.00000 234 -1.4630 2.00000 235 -1.4135 2.00000 236 -1.4008 2.00000 237 -1.3551 2.00000 238 -1.2908 2.00000 239 -1.2774 2.00000 240 -1.2642 2.00000 241 -1.2387 2.00000 242 -1.2070 2.00000 243 -1.1877 2.00000 244 -1.1868 2.00000 245 -1.1442 2.00000 246 -1.1311 2.00000 247 -1.0888 2.00000 248 -1.0820 2.00000 249 -1.0756 2.00000 250 -1.0532 2.00000 251 -1.0253 2.00000 252 -1.0078 2.00000 253 -0.9704 2.00000 254 -0.9688 2.00000 255 -0.9471 2.00000 256 -0.9192 2.00000 257 -0.9175 2.00000 258 -0.9032 2.00000 259 -0.9004 2.00000 260 -0.8933 2.00000 261 -0.8770 2.00000 262 -0.8425 2.00000 263 -0.8378 2.00000 264 -0.8113 2.00000 265 -0.7986 2.00000 266 -0.7739 2.00000 267 -0.7727 2.00000 268 -0.7218 2.00000 269 -0.7110 2.00000 270 -0.7005 2.00000 271 -0.6890 2.00000 272 -0.6739 2.00000 273 -0.6534 2.00000 274 -0.6468 2.00000 275 -0.5871 2.00000 276 -0.5639 2.00000 277 -0.5603 2.00000 278 -0.4858 2.00000 279 -0.3728 2.00000 280 -0.3539 2.00000 281 5.1756 0.00000 282 5.3933 0.00000 283 5.4401 0.00000 284 5.9736 0.00000 285 6.5302 0.00000 286 6.6585 0.00000 287 6.8635 0.00000 288 6.9417 0.00000 289 6.9508 0.00000 290 7.1067 0.00000 291 7.1199 0.00000 292 7.1374 0.00000 293 7.2595 0.00000 294 7.3470 0.00000 295 7.3618 0.00000 296 7.3829 0.00000 297 7.4015 0.00000 298 7.4517 0.00000 299 7.4566 0.00000 300 7.5407 0.00000 301 7.5626 0.00000 302 7.7262 0.00000 303 7.7486 0.00000 304 7.7560 0.00000 305 7.7746 0.00000 306 7.8217 0.00000 307 7.8331 0.00000 308 7.9064 0.00000 309 7.9234 0.00000 310 7.9427 0.00000 311 7.9623 0.00000 312 7.9745 0.00000 313 8.0305 0.00000 314 8.0496 0.00000 315 8.0663 0.00000 316 8.0840 0.00000 317 8.1366 0.00000 318 8.1511 0.00000 319 8.1802 0.00000 320 8.2394 0.00000 321 8.2442 0.00000 322 8.2507 0.00000 323 8.3953 0.00000 324 8.4217 0.00000 325 8.4325 0.00000 326 8.4475 0.00000 327 8.4830 0.00000 328 8.4899 0.00000 329 8.5786 0.00000 330 8.5816 0.00000 331 8.6251 0.00000 332 8.6688 0.00000 333 8.6915 0.00000 334 8.7472 0.00000 335 8.7565 0.00000 336 8.7898 0.00000 337 8.7918 0.00000 338 8.8106 0.00000 339 8.8207 0.00000 340 8.8395 0.00000 341 8.8928 0.00000 342 8.8992 0.00000 343 8.9204 0.00000 344 9.0429 0.00000 345 9.0498 0.00000 346 9.0509 0.00000 347 9.0594 0.00000 348 9.0912 0.00000 349 9.1256 0.00000 350 9.2273 0.00000 351 9.2316 0.00000 352 9.2374 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0028 2.00000 2 -28.0028 2.00000 3 -27.6397 2.00000 4 -27.6396 2.00000 5 -27.5460 2.00000 6 -27.5459 2.00000 7 -27.5397 2.00000 8 -27.5396 2.00000 9 -23.4786 2.00000 10 -23.4690 2.00000 11 -23.4092 2.00000 12 -23.4059 2.00000 13 -23.1147 2.00000 14 -23.1092 2.00000 15 -23.0557 2.00000 16 -23.0509 2.00000 17 -20.0379 2.00000 18 -20.0108 2.00000 19 -19.9485 2.00000 20 -19.9129 2.00000 21 -19.7866 2.00000 22 -19.7780 2.00000 23 -19.7318 2.00000 24 -19.7291 2.00000 25 -19.6876 2.00000 26 -19.6720 2.00000 27 -19.6270 2.00000 28 -19.6234 2.00000 29 -19.5640 2.00000 30 -19.5579 2.00000 31 -19.5538 2.00000 32 -19.5507 2.00000 33 -19.5282 2.00000 34 -19.4980 2.00000 35 -19.4907 2.00000 36 -19.4786 2.00000 37 -19.3127 2.00000 38 -19.2837 2.00000 39 -19.2396 2.00000 40 -19.2362 2.00000 41 -19.2304 2.00000 42 -19.2230 2.00000 43 -19.1954 2.00000 44 -19.1937 2.00000 45 -19.1866 2.00000 46 -19.1649 2.00000 47 -19.1170 2.00000 48 -19.1159 2.00000 49 -19.0981 2.00000 50 -19.0607 2.00000 51 -18.9582 2.00000 52 -18.9262 2.00000 53 -18.9190 2.00000 54 -18.9161 2.00000 55 -18.8727 2.00000 56 -18.8585 2.00000 57 -18.8578 2.00000 58 -18.8552 2.00000 59 -18.8084 2.00000 60 -18.7896 2.00000 61 -18.7535 2.00000 62 -18.7319 2.00000 63 -13.4439 2.00000 64 -13.4435 2.00000 65 -12.8801 2.00000 66 -12.8746 2.00000 67 -12.8145 2.00000 68 -12.8133 2.00000 69 -12.7359 2.00000 70 -12.7316 2.00000 71 -11.5162 2.00000 72 -11.5156 2.00000 73 -11.5081 2.00000 74 -11.5062 2.00000 75 -11.4797 2.00000 76 -11.4792 2.00000 77 -11.1808 2.00000 78 -11.1758 2.00000 79 -11.1548 2.00000 80 -11.1491 2.00000 81 -11.1476 2.00000 82 -11.1434 2.00000 83 -11.1257 2.00000 84 -11.1215 2.00000 85 -11.0952 2.00000 86 -11.0917 2.00000 87 -11.0670 2.00000 88 -11.0624 2.00000 89 -11.0421 2.00000 90 -11.0389 2.00000 91 -11.0384 2.00000 92 -11.0367 2.00000 93 -11.0274 2.00000 94 -11.0248 2.00000 95 -9.4600 2.00000 96 -9.2684 2.00000 97 -9.2480 2.00000 98 -9.0803 2.00000 99 -9.0647 2.00000 100 -8.8776 2.00000 101 -8.8754 2.00000 102 -8.7175 2.00000 103 -8.0658 2.00000 104 -7.9954 2.00000 105 -7.9189 2.00000 106 -7.7178 2.00000 107 -7.7117 2.00000 108 -7.6835 2.00000 109 -7.6591 2.00000 110 -7.6235 2.00000 111 -7.5997 2.00000 112 -7.5155 2.00000 113 -7.4975 2.00000 114 -7.4631 2.00000 115 -7.4420 2.00000 116 -7.4273 2.00000 117 -7.4028 2.00000 118 -7.3386 2.00000 119 -7.3154 2.00000 120 -7.2958 2.00000 121 -7.2954 2.00000 122 -7.1981 2.00000 123 -7.1516 2.00000 124 -7.0888 2.00000 125 -7.0452 2.00000 126 -6.9423 2.00000 127 -6.9163 2.00000 128 -6.9051 2.00000 129 -6.7505 2.00000 130 -6.7303 2.00000 131 -6.6772 2.00000 132 -6.6510 2.00000 133 -6.5945 2.00000 134 -6.5900 2.00000 135 -6.5615 2.00000 136 -6.5161 2.00000 137 -6.4056 2.00000 138 -6.3462 2.00000 139 -6.2805 2.00000 140 -6.2793 2.00000 141 -6.2689 2.00000 142 -6.1642 2.00000 143 -6.1355 2.00000 144 -6.1291 2.00000 145 -5.9421 2.00000 146 -5.9230 2.00000 147 -5.7411 2.00000 148 -5.6982 2.00000 149 -5.3664 2.00000 150 -5.2906 2.00000 151 -5.1721 2.00000 152 -5.1454 2.00000 153 -4.9796 2.00000 154 -4.8806 2.00000 155 -4.8453 2.00000 156 -4.8152 2.00000 157 -4.7954 2.00000 158 -4.6736 2.00000 159 -4.6705 2.00000 160 -4.6241 2.00000 161 -4.5964 2.00000 162 -4.5794 2.00000 163 -4.4747 2.00000 164 -4.3703 2.00000 165 -4.3138 2.00000 166 -4.2753 2.00000 167 -4.2348 2.00000 168 -4.2065 2.00000 169 -3.8224 2.00000 170 -3.8154 2.00000 171 -3.7796 2.00000 172 -3.6746 2.00000 173 -3.6111 2.00000 174 -3.5807 2.00000 175 -3.5178 2.00000 176 -3.4769 2.00000 177 -3.4026 2.00000 178 -3.3700 2.00000 179 -3.3618 2.00000 180 -3.3075 2.00000 181 -3.2925 2.00000 182 -3.2746 2.00000 183 -3.2177 2.00000 184 -3.2013 2.00000 185 -3.1982 2.00000 186 -3.1963 2.00000 187 -3.1527 2.00000 188 -3.1520 2.00000 189 -3.1379 2.00000 190 -3.1218 2.00000 191 -3.0769 2.00000 192 -3.0526 2.00000 193 -3.0449 2.00000 194 -2.9800 2.00000 195 -2.9431 2.00000 196 -2.9238 2.00000 197 -2.8939 2.00000 198 -2.8718 2.00000 199 -2.8121 2.00000 200 -2.7719 2.00000 201 -2.7482 2.00000 202 -2.6706 2.00000 203 -2.6255 2.00000 204 -2.6086 2.00000 205 -2.6069 2.00000 206 -2.5991 2.00000 207 -2.5320 2.00000 208 -2.5171 2.00000 209 -2.3970 2.00000 210 -2.3851 2.00000 211 -2.3344 2.00000 212 -2.3280 2.00000 213 -2.2454 2.00000 214 -2.2439 2.00000 215 -2.2075 2.00000 216 -2.1931 2.00000 217 -2.1517 2.00000 218 -2.0399 2.00000 219 -2.0142 2.00000 220 -2.0106 2.00000 221 -1.9616 2.00000 222 -1.9532 2.00000 223 -1.8710 2.00000 224 -1.7873 2.00000 225 -1.7594 2.00000 226 -1.7558 2.00000 227 -1.7509 2.00000 228 -1.7456 2.00000 229 -1.5679 2.00000 230 -1.5641 2.00000 231 -1.5460 2.00000 232 -1.5453 2.00000 233 -1.5218 2.00000 234 -1.4896 2.00000 235 -1.4366 2.00000 236 -1.4142 2.00000 237 -1.3438 2.00000 238 -1.3169 2.00000 239 -1.2845 2.00000 240 -1.2383 2.00000 241 -1.2108 2.00000 242 -1.1998 2.00000 243 -1.1925 2.00000 244 -1.1889 2.00000 245 -1.1549 2.00000 246 -1.1270 2.00000 247 -1.0908 2.00000 248 -1.0767 2.00000 249 -1.0605 2.00000 250 -1.0439 2.00000 251 -1.0104 2.00000 252 -1.0099 2.00000 253 -0.9841 2.00000 254 -0.9485 2.00000 255 -0.9409 2.00000 256 -0.9379 2.00000 257 -0.9206 2.00000 258 -0.9190 2.00000 259 -0.9035 2.00000 260 -0.9029 2.00000 261 -0.8670 2.00000 262 -0.8654 2.00000 263 -0.8539 2.00000 264 -0.8326 2.00000 265 -0.8154 2.00000 266 -0.7953 2.00000 267 -0.7550 2.00000 268 -0.7518 2.00000 269 -0.7368 2.00000 270 -0.7335 2.00000 271 -0.7294 2.00000 272 -0.6626 2.00000 273 -0.6480 2.00000 274 -0.6459 2.00000 275 -0.5752 2.00000 276 -0.5572 2.00000 277 -0.5540 2.00000 278 -0.5255 2.00000 279 -0.3713 2.00000 280 -0.3433 2.00000 281 5.2104 0.00000 282 5.4612 0.00000 283 6.2124 0.00000 284 6.2207 0.00000 285 6.3508 0.00000 286 6.4286 0.00000 287 6.5562 0.00000 288 6.7667 0.00000 289 6.7939 0.00000 290 6.8752 0.00000 291 7.0258 0.00000 292 7.0651 0.00000 293 7.1254 0.00000 294 7.1365 0.00000 295 7.2607 0.00000 296 7.3126 0.00000 297 7.3291 0.00000 298 7.3543 0.00000 299 7.3734 0.00000 300 7.6033 0.00000 301 7.6128 0.00000 302 7.6295 0.00000 303 7.7312 0.00000 304 7.7638 0.00000 305 7.7823 0.00000 306 7.8334 0.00000 307 7.8679 0.00000 308 7.9323 0.00000 309 7.9572 0.00000 310 8.0328 0.00000 311 8.0388 0.00000 312 8.0550 0.00000 313 8.0791 0.00000 314 8.0814 0.00000 315 8.1135 0.00000 316 8.1637 0.00000 317 8.2246 0.00000 318 8.2419 0.00000 319 8.2492 0.00000 320 8.2811 0.00000 321 8.3244 0.00000 322 8.3790 0.00000 323 8.3961 0.00000 324 8.4011 0.00000 325 8.5006 0.00000 326 8.5266 0.00000 327 8.5268 0.00000 328 8.5373 0.00000 329 8.5459 0.00000 330 8.5682 0.00000 331 8.5968 0.00000 332 8.7460 0.00000 333 8.7585 0.00000 334 8.7589 0.00000 335 8.7917 0.00000 336 8.7918 0.00000 337 8.8283 0.00000 338 8.8751 0.00000 339 8.8797 0.00000 340 8.9057 0.00000 341 8.9178 0.00000 342 8.9313 0.00000 343 8.9849 0.00000 344 8.9989 0.00000 345 9.0614 0.00000 346 9.0904 0.00000 347 9.0945 0.00000 348 9.1289 0.00000 349 9.1296 0.00000 350 9.1362 0.00000 351 9.2360 0.00000 352 9.2770 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0028 2.00000 2 -28.0028 2.00000 3 -27.6397 2.00000 4 -27.6397 2.00000 5 -27.5460 2.00000 6 -27.5460 2.00000 7 -27.5396 2.00000 8 -27.5396 2.00000 9 -23.4779 2.00000 10 -23.4699 2.00000 11 -23.4101 2.00000 12 -23.4051 2.00000 13 -23.1153 2.00000 14 -23.1087 2.00000 15 -23.0552 2.00000 16 -23.0515 2.00000 17 -20.0377 2.00000 18 -20.0112 2.00000 19 -19.9485 2.00000 20 -19.9135 2.00000 21 -19.7849 2.00000 22 -19.7772 2.00000 23 -19.7323 2.00000 24 -19.7318 2.00000 25 -19.6863 2.00000 26 -19.6726 2.00000 27 -19.6268 2.00000 28 -19.6252 2.00000 29 -19.5634 2.00000 30 -19.5608 2.00000 31 -19.5561 2.00000 32 -19.5464 2.00000 33 -19.5275 2.00000 34 -19.4963 2.00000 35 -19.4945 2.00000 36 -19.4770 2.00000 37 -19.3091 2.00000 38 -19.2871 2.00000 39 -19.2430 2.00000 40 -19.2332 2.00000 41 -19.2296 2.00000 42 -19.2256 2.00000 43 -19.1969 2.00000 44 -19.1926 2.00000 45 -19.1855 2.00000 46 -19.1658 2.00000 47 -19.1226 2.00000 48 -19.1106 2.00000 49 -19.0903 2.00000 50 -19.0663 2.00000 51 -18.9596 2.00000 52 -18.9264 2.00000 53 -18.9182 2.00000 54 -18.9164 2.00000 55 -18.8733 2.00000 56 -18.8592 2.00000 57 -18.8573 2.00000 58 -18.8542 2.00000 59 -18.8084 2.00000 60 -18.7898 2.00000 61 -18.7536 2.00000 62 -18.7320 2.00000 63 -13.4439 2.00000 64 -13.4435 2.00000 65 -12.8776 2.00000 66 -12.8773 2.00000 67 -12.8142 2.00000 68 -12.8135 2.00000 69 -12.7337 2.00000 70 -12.7335 2.00000 71 -11.5162 2.00000 72 -11.5158 2.00000 73 -11.5075 2.00000 74 -11.5067 2.00000 75 -11.4796 2.00000 76 -11.4793 2.00000 77 -11.1786 2.00000 78 -11.1785 2.00000 79 -11.1544 2.00000 80 -11.1541 2.00000 81 -11.1423 2.00000 82 -11.1422 2.00000 83 -11.1251 2.00000 84 -11.1248 2.00000 85 -11.0931 2.00000 86 -11.0931 2.00000 87 -11.0647 2.00000 88 -11.0646 2.00000 89 -11.0407 2.00000 90 -11.0404 2.00000 91 -11.0379 2.00000 92 -11.0377 2.00000 93 -11.0260 2.00000 94 -11.0259 2.00000 95 -9.4601 2.00000 96 -9.2678 2.00000 97 -9.2463 2.00000 98 -9.0781 2.00000 99 -9.0622 2.00000 100 -8.8884 2.00000 101 -8.8754 2.00000 102 -8.7136 2.00000 103 -8.0633 2.00000 104 -7.9987 2.00000 105 -7.9170 2.00000 106 -7.7230 2.00000 107 -7.7200 2.00000 108 -7.6689 2.00000 109 -7.6563 2.00000 110 -7.6208 2.00000 111 -7.5763 2.00000 112 -7.5703 2.00000 113 -7.5208 2.00000 114 -7.4493 2.00000 115 -7.4295 2.00000 116 -7.3976 2.00000 117 -7.3814 2.00000 118 -7.3649 2.00000 119 -7.3107 2.00000 120 -7.2944 2.00000 121 -7.2831 2.00000 122 -7.2016 2.00000 123 -7.1639 2.00000 124 -7.0828 2.00000 125 -7.0682 2.00000 126 -6.9337 2.00000 127 -6.9044 2.00000 128 -6.8969 2.00000 129 -6.7701 2.00000 130 -6.7342 2.00000 131 -6.6849 2.00000 132 -6.6788 2.00000 133 -6.5875 2.00000 134 -6.5627 2.00000 135 -6.5519 2.00000 136 -6.5409 2.00000 137 -6.3873 2.00000 138 -6.3105 2.00000 139 -6.3057 2.00000 140 -6.2869 2.00000 141 -6.2641 2.00000 142 -6.1559 2.00000 143 -6.1524 2.00000 144 -6.1291 2.00000 145 -5.9373 2.00000 146 -5.9261 2.00000 147 -5.7285 2.00000 148 -5.7120 2.00000 149 -5.3410 2.00000 150 -5.3000 2.00000 151 -5.1750 2.00000 152 -5.1701 2.00000 153 -4.9359 2.00000 154 -4.9342 2.00000 155 -4.8238 2.00000 156 -4.7993 2.00000 157 -4.7677 2.00000 158 -4.7364 2.00000 159 -4.6346 2.00000 160 -4.6131 2.00000 161 -4.6128 2.00000 162 -4.5850 2.00000 163 -4.4349 2.00000 164 -4.4245 2.00000 165 -4.3124 2.00000 166 -4.2823 2.00000 167 -4.2400 2.00000 168 -4.2005 2.00000 169 -3.8262 2.00000 170 -3.8204 2.00000 171 -3.7740 2.00000 172 -3.6625 2.00000 173 -3.6003 2.00000 174 -3.5970 2.00000 175 -3.5270 2.00000 176 -3.4636 2.00000 177 -3.3878 2.00000 178 -3.3601 2.00000 179 -3.3551 2.00000 180 -3.3373 2.00000 181 -3.3135 2.00000 182 -3.2566 2.00000 183 -3.2325 2.00000 184 -3.2172 2.00000 185 -3.1956 2.00000 186 -3.1830 2.00000 187 -3.1710 2.00000 188 -3.1364 2.00000 189 -3.1225 2.00000 190 -3.1069 2.00000 191 -3.0761 2.00000 192 -3.0617 2.00000 193 -3.0390 2.00000 194 -2.9673 2.00000 195 -2.9392 2.00000 196 -2.9168 2.00000 197 -2.8800 2.00000 198 -2.8667 2.00000 199 -2.7854 2.00000 200 -2.7792 2.00000 201 -2.7462 2.00000 202 -2.7394 2.00000 203 -2.6298 2.00000 204 -2.6253 2.00000 205 -2.6023 2.00000 206 -2.5798 2.00000 207 -2.5335 2.00000 208 -2.5230 2.00000 209 -2.3898 2.00000 210 -2.3566 2.00000 211 -2.3356 2.00000 212 -2.3233 2.00000 213 -2.2596 2.00000 214 -2.2522 2.00000 215 -2.1917 2.00000 216 -2.1839 2.00000 217 -2.1710 2.00000 218 -2.0555 2.00000 219 -2.0431 2.00000 220 -1.9750 2.00000 221 -1.9619 2.00000 222 -1.9538 2.00000 223 -1.8778 2.00000 224 -1.7782 2.00000 225 -1.7751 2.00000 226 -1.7664 2.00000 227 -1.7578 2.00000 228 -1.7442 2.00000 229 -1.5736 2.00000 230 -1.5570 2.00000 231 -1.5512 2.00000 232 -1.5407 2.00000 233 -1.4967 2.00000 234 -1.4829 2.00000 235 -1.4415 2.00000 236 -1.4068 2.00000 237 -1.3481 2.00000 238 -1.3273 2.00000 239 -1.2838 2.00000 240 -1.2333 2.00000 241 -1.2124 2.00000 242 -1.2022 2.00000 243 -1.1925 2.00000 244 -1.1887 2.00000 245 -1.1413 2.00000 246 -1.1346 2.00000 247 -1.1090 2.00000 248 -1.0658 2.00000 249 -1.0656 2.00000 250 -1.0367 2.00000 251 -1.0125 2.00000 252 -0.9993 2.00000 253 -0.9943 2.00000 254 -0.9867 2.00000 255 -0.9472 2.00000 256 -0.9432 2.00000 257 -0.9166 2.00000 258 -0.9067 2.00000 259 -0.9031 2.00000 260 -0.8886 2.00000 261 -0.8581 2.00000 262 -0.8490 2.00000 263 -0.8292 2.00000 264 -0.8187 2.00000 265 -0.8051 2.00000 266 -0.7971 2.00000 267 -0.7879 2.00000 268 -0.7561 2.00000 269 -0.7321 2.00000 270 -0.7278 2.00000 271 -0.7235 2.00000 272 -0.6778 2.00000 273 -0.6561 2.00000 274 -0.6481 2.00000 275 -0.5921 2.00000 276 -0.5780 2.00000 277 -0.5643 2.00000 278 -0.4710 2.00000 279 -0.3727 2.00000 280 -0.3620 2.00000 281 5.3791 0.00000 282 5.6899 0.00000 283 5.7933 0.00000 284 5.8694 0.00000 285 6.4051 0.00000 286 6.4705 0.00000 287 6.6053 0.00000 288 6.7381 0.00000 289 6.7525 0.00000 290 6.9004 0.00000 291 7.0948 0.00000 292 7.1005 0.00000 293 7.1572 0.00000 294 7.2687 0.00000 295 7.2872 0.00000 296 7.3709 0.00000 297 7.3732 0.00000 298 7.4631 0.00000 299 7.5053 0.00000 300 7.5161 0.00000 301 7.5863 0.00000 302 7.6516 0.00000 303 7.6546 0.00000 304 7.7952 0.00000 305 7.8260 0.00000 306 7.8368 0.00000 307 7.8767 0.00000 308 7.9143 0.00000 309 7.9181 0.00000 310 7.9533 0.00000 311 8.0236 0.00000 312 8.0268 0.00000 313 8.0642 0.00000 314 8.1083 0.00000 315 8.1232 0.00000 316 8.1584 0.00000 317 8.1958 0.00000 318 8.2011 0.00000 319 8.2524 0.00000 320 8.2590 0.00000 321 8.3709 0.00000 322 8.3741 0.00000 323 8.4046 0.00000 324 8.4152 0.00000 325 8.4607 0.00000 326 8.4666 0.00000 327 8.5066 0.00000 328 8.5167 0.00000 329 8.5447 0.00000 330 8.5748 0.00000 331 8.6247 0.00000 332 8.6342 0.00000 333 8.6873 0.00000 334 8.7010 0.00000 335 8.7640 0.00000 336 8.7847 0.00000 337 8.8132 0.00000 338 8.8183 0.00000 339 8.8498 0.00000 340 8.9322 0.00000 341 8.9444 0.00000 342 8.9924 0.00000 343 9.0380 0.00000 344 9.0406 0.00000 345 9.0885 0.00000 346 9.1021 0.00000 347 9.1522 0.00000 348 9.1567 0.00000 349 9.1688 0.00000 350 9.1794 0.00000 351 9.1975 0.00000 352 9.2781 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0028 2.00000 2 -28.0028 2.00000 3 -27.6397 2.00000 4 -27.6396 2.00000 5 -27.5460 2.00000 6 -27.5460 2.00000 7 -27.5397 2.00000 8 -27.5396 2.00000 9 -23.4771 2.00000 10 -23.4706 2.00000 11 -23.4110 2.00000 12 -23.4043 2.00000 13 -23.1158 2.00000 14 -23.1082 2.00000 15 -23.0547 2.00000 16 -23.0521 2.00000 17 -20.0384 2.00000 18 -20.0103 2.00000 19 -19.9488 2.00000 20 -19.9130 2.00000 21 -19.7832 2.00000 22 -19.7778 2.00000 23 -19.7354 2.00000 24 -19.7314 2.00000 25 -19.6840 2.00000 26 -19.6731 2.00000 27 -19.6272 2.00000 28 -19.6259 2.00000 29 -19.5618 2.00000 30 -19.5609 2.00000 31 -19.5604 2.00000 32 -19.5428 2.00000 33 -19.5275 2.00000 34 -19.4986 2.00000 35 -19.4944 2.00000 36 -19.4754 2.00000 37 -19.3048 2.00000 38 -19.2896 2.00000 39 -19.2480 2.00000 40 -19.2338 2.00000 41 -19.2274 2.00000 42 -19.2254 2.00000 43 -19.1996 2.00000 44 -19.1879 2.00000 45 -19.1860 2.00000 46 -19.1675 2.00000 47 -19.1270 2.00000 48 -19.1015 2.00000 49 -19.0874 2.00000 50 -19.0717 2.00000 51 -18.9590 2.00000 52 -18.9264 2.00000 53 -18.9191 2.00000 54 -18.9170 2.00000 55 -18.8739 2.00000 56 -18.8598 2.00000 57 -18.8562 2.00000 58 -18.8536 2.00000 59 -18.8081 2.00000 60 -18.7899 2.00000 61 -18.7537 2.00000 62 -18.7321 2.00000 63 -13.4443 2.00000 64 -13.4431 2.00000 65 -12.8797 2.00000 66 -12.8751 2.00000 67 -12.8152 2.00000 68 -12.8123 2.00000 69 -12.7359 2.00000 70 -12.7313 2.00000 71 -11.5163 2.00000 72 -11.5160 2.00000 73 -11.5089 2.00000 74 -11.5054 2.00000 75 -11.4795 2.00000 76 -11.4794 2.00000 77 -11.1806 2.00000 78 -11.1759 2.00000 79 -11.1544 2.00000 80 -11.1500 2.00000 81 -11.1483 2.00000 82 -11.1429 2.00000 83 -11.1267 2.00000 84 -11.1209 2.00000 85 -11.0948 2.00000 86 -11.0927 2.00000 87 -11.0674 2.00000 88 -11.0619 2.00000 89 -11.0424 2.00000 90 -11.0391 2.00000 91 -11.0385 2.00000 92 -11.0364 2.00000 93 -11.0274 2.00000 94 -11.0246 2.00000 95 -9.4602 2.00000 96 -9.2663 2.00000 97 -9.2439 2.00000 98 -9.0733 2.00000 99 -9.0649 2.00000 100 -8.8892 2.00000 101 -8.8846 2.00000 102 -8.7089 2.00000 103 -8.0665 2.00000 104 -7.9941 2.00000 105 -7.9159 2.00000 106 -7.7437 2.00000 107 -7.7074 2.00000 108 -7.6757 2.00000 109 -7.6518 2.00000 110 -7.6154 2.00000 111 -7.6126 2.00000 112 -7.5197 2.00000 113 -7.5039 2.00000 114 -7.4602 2.00000 115 -7.4405 2.00000 116 -7.4107 2.00000 117 -7.3939 2.00000 118 -7.3270 2.00000 119 -7.3070 2.00000 120 -7.3061 2.00000 121 -7.2842 2.00000 122 -7.1899 2.00000 123 -7.1871 2.00000 124 -7.1047 2.00000 125 -7.0429 2.00000 126 -6.9228 2.00000 127 -6.9021 2.00000 128 -6.8894 2.00000 129 -6.7890 2.00000 130 -6.7575 2.00000 131 -6.6692 2.00000 132 -6.6362 2.00000 133 -6.6318 2.00000 134 -6.6242 2.00000 135 -6.5291 2.00000 136 -6.5073 2.00000 137 -6.3698 2.00000 138 -6.3118 2.00000 139 -6.3060 2.00000 140 -6.2855 2.00000 141 -6.2639 2.00000 142 -6.1828 2.00000 143 -6.1328 2.00000 144 -6.1279 2.00000 145 -5.9530 2.00000 146 -5.9061 2.00000 147 -5.7286 2.00000 148 -5.7196 2.00000 149 -5.3508 2.00000 150 -5.2434 2.00000 151 -5.2164 2.00000 152 -5.1663 2.00000 153 -4.9595 2.00000 154 -4.9274 2.00000 155 -4.8223 2.00000 156 -4.8161 2.00000 157 -4.7806 2.00000 158 -4.6686 2.00000 159 -4.6550 2.00000 160 -4.6136 2.00000 161 -4.6009 2.00000 162 -4.5895 2.00000 163 -4.4789 2.00000 164 -4.4089 2.00000 165 -4.3060 2.00000 166 -4.2906 2.00000 167 -4.2349 2.00000 168 -4.2064 2.00000 169 -3.8210 2.00000 170 -3.8193 2.00000 171 -3.7861 2.00000 172 -3.6575 2.00000 173 -3.6189 2.00000 174 -3.5847 2.00000 175 -3.4931 2.00000 176 -3.4558 2.00000 177 -3.3910 2.00000 178 -3.3727 2.00000 179 -3.3538 2.00000 180 -3.3327 2.00000 181 -3.3042 2.00000 182 -3.2813 2.00000 183 -3.2434 2.00000 184 -3.2122 2.00000 185 -3.1836 2.00000 186 -3.1742 2.00000 187 -3.1611 2.00000 188 -3.1232 2.00000 189 -3.1159 2.00000 190 -3.1031 2.00000 191 -3.0924 2.00000 192 -3.0647 2.00000 193 -3.0339 2.00000 194 -2.9955 2.00000 195 -2.9533 2.00000 196 -2.9426 2.00000 197 -2.8740 2.00000 198 -2.8350 2.00000 199 -2.7947 2.00000 200 -2.7667 2.00000 201 -2.7362 2.00000 202 -2.7284 2.00000 203 -2.6344 2.00000 204 -2.6248 2.00000 205 -2.6098 2.00000 206 -2.5676 2.00000 207 -2.5285 2.00000 208 -2.5147 2.00000 209 -2.4278 2.00000 210 -2.3476 2.00000 211 -2.3257 2.00000 212 -2.3190 2.00000 213 -2.2747 2.00000 214 -2.2439 2.00000 215 -2.2020 2.00000 216 -2.1715 2.00000 217 -2.1665 2.00000 218 -2.0688 2.00000 219 -2.0037 2.00000 220 -1.9998 2.00000 221 -1.9729 2.00000 222 -1.9631 2.00000 223 -1.8812 2.00000 224 -1.7960 2.00000 225 -1.7687 2.00000 226 -1.7687 2.00000 227 -1.7599 2.00000 228 -1.7475 2.00000 229 -1.5692 2.00000 230 -1.5528 2.00000 231 -1.5492 2.00000 232 -1.5417 2.00000 233 -1.4844 2.00000 234 -1.4809 2.00000 235 -1.4334 2.00000 236 -1.4036 2.00000 237 -1.3497 2.00000 238 -1.3154 2.00000 239 -1.2753 2.00000 240 -1.2659 2.00000 241 -1.2270 2.00000 242 -1.2236 2.00000 243 -1.1944 2.00000 244 -1.1883 2.00000 245 -1.1622 2.00000 246 -1.1434 2.00000 247 -1.0903 2.00000 248 -1.0802 2.00000 249 -1.0509 2.00000 250 -1.0229 2.00000 251 -1.0172 2.00000 252 -0.9995 2.00000 253 -0.9657 2.00000 254 -0.9479 2.00000 255 -0.9374 2.00000 256 -0.9239 2.00000 257 -0.9225 2.00000 258 -0.9221 2.00000 259 -0.8967 2.00000 260 -0.8747 2.00000 261 -0.8739 2.00000 262 -0.8727 2.00000 263 -0.8624 2.00000 264 -0.8242 2.00000 265 -0.8240 2.00000 266 -0.7844 2.00000 267 -0.7662 2.00000 268 -0.7377 2.00000 269 -0.7303 2.00000 270 -0.7210 2.00000 271 -0.7210 2.00000 272 -0.6865 2.00000 273 -0.6542 2.00000 274 -0.6512 2.00000 275 -0.6059 2.00000 276 -0.5936 2.00000 277 -0.5570 2.00000 278 -0.4817 2.00000 279 -0.3618 2.00000 280 -0.3575 2.00000 281 5.4638 0.00000 282 5.7155 0.00000 283 5.9454 0.00000 284 5.9821 0.00000 285 6.0451 0.00000 286 6.2216 0.00000 287 6.3458 0.00000 288 6.7199 0.00000 289 6.9990 0.00000 290 7.0087 0.00000 291 7.1521 0.00000 292 7.2162 0.00000 293 7.2266 0.00000 294 7.2754 0.00000 295 7.3305 0.00000 296 7.3854 0.00000 297 7.3911 0.00000 298 7.3936 0.00000 299 7.4553 0.00000 300 7.5812 0.00000 301 7.6252 0.00000 302 7.6577 0.00000 303 7.7543 0.00000 304 7.7585 0.00000 305 7.7822 0.00000 306 7.8462 0.00000 307 7.8826 0.00000 308 7.8854 0.00000 309 7.9167 0.00000 310 7.9827 0.00000 311 8.0024 0.00000 312 8.0487 0.00000 313 8.0857 0.00000 314 8.1100 0.00000 315 8.1452 0.00000 316 8.1463 0.00000 317 8.1541 0.00000 318 8.2151 0.00000 319 8.2261 0.00000 320 8.2641 0.00000 321 8.2991 0.00000 322 8.3337 0.00000 323 8.3572 0.00000 324 8.3731 0.00000 325 8.4208 0.00000 326 8.4433 0.00000 327 8.4608 0.00000 328 8.5504 0.00000 329 8.5663 0.00000 330 8.6184 0.00000 331 8.6300 0.00000 332 8.6815 0.00000 333 8.7105 0.00000 334 8.7638 0.00000 335 8.7642 0.00000 336 8.7782 0.00000 337 8.7925 0.00000 338 8.8685 0.00000 339 8.8704 0.00000 340 8.8854 0.00000 341 8.9149 0.00000 342 8.9174 0.00000 343 8.9537 0.00000 344 9.0470 0.00000 345 9.0493 0.00000 346 9.0905 0.00000 347 9.1847 0.00000 348 9.2037 0.00000 349 9.2147 0.00000 350 9.2240 0.00000 351 9.2540 0.00000 352 9.2741 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.148 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.148 -2.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.730 0.000 -0.000 -16.484 0.000 -0.000 -0.001 -0.001 0.000 -16.733 0.001 0.000 -16.487 0.001 -0.001 -0.001 -0.000 0.001 -16.732 -0.000 0.001 -16.486 0.000 0.000 -16.484 0.000 -0.000 -16.235 0.000 -0.000 -0.001 -0.001 0.000 -16.487 0.001 0.000 -16.237 0.001 -0.001 -0.001 -0.000 0.001 -16.486 -0.000 0.001 -16.236 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.222 0.000 0.087 0.015 0.000 -0.076 -0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.384 0.000 0.000 -1.356 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.018 0.087 0.000 3.228 -0.005 0.000 -1.234 0.013 0.000 0.000 0.034 -0.013 -0.005 -0.026 0.015 0.000 -0.005 3.321 0.000 0.013 -1.311 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.356 0.000 0.000 1.339 0.000 0.000 -0.028 -0.008 0.000 0.000 0.000 0.018 -0.076 0.000 -1.234 0.013 0.000 1.249 -0.021 0.000 0.000 -0.027 0.014 0.005 0.026 -0.001 0.000 0.013 -1.311 0.000 -0.021 1.311 0.000 0.000 0.014 0.008 0.011 0.000 0.000 0.035 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.008 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994412 Edisp (eV): -12.69528 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.67716 1159.67716 1159.67716 Ewald -5401.45308 -8312.12454 -7314.54580 -0.00000 0.00000 403.28513 Hartree 5848.16733 3877.93109 4325.70419 0.00001 0.00004 269.93239 E(xc) -2509.69740 -2514.21076 -2511.05438 0.00014 0.00002 1.23601 Local -8735.82899 -4061.16945 -5307.59780 0.00176 -0.00004 -649.22179 n-local -688.35962 -696.60427 -688.87913 -0.01471 -0.00026 -1.78733 augment 157.32328 170.23600 156.35487 -0.00182 -0.00002 -0.74897 Kinetic 10183.99926 10391.01217 10193.46279 0.06271 0.00094 -23.11650 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.80616 -14.85753 -13.56420 -0.00000 0.00000 0.28350 ------------------------------------------------------------------------------------- Total 0.02180 -0.11012 -0.44230 0.00000 0.00000 -0.13756 in kB 0.02345 -0.11849 -0.47593 0.00000 0.00000 -0.14802 external pressure = -0.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.98 direct lattice vectors reciprocal lattice vectors 19.735678072 0.000000000 -0.100130697 0.050693101 -0.062509296 0.004621137 9.867839036 7.998810319 -0.050065349 0.000000000 0.125018592 0.000000000 -0.860223818 0.000000000 9.436512146 0.000537904 0.000000000 0.106020392 length of vectors 19.735932081 12.702665874 9.475639636 0.080613631 0.125018592 0.106021757 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.145E-04 0.505E+02 0.127E+03 0.663E-11 -.510E+02 0.585E+00 0.271E-19 0.497E+00 -.238E-03 -.753E-07 0.163E-02 0.128E+03 -.145E-04 -.505E+02 -.127E+03 -.179E-11 0.510E+02 -.585E+00 -.271E-19 -.497E+00 0.238E-03 0.753E-07 -.163E-02 -.133E+03 -.524E-05 0.579E+02 0.133E+03 0.139E-10 -.581E+02 0.717E+00 0.000E+00 0.217E+00 -.242E-03 0.553E-07 -.203E-02 0.133E+03 0.524E-05 -.579E+02 -.133E+03 -.302E-11 0.581E+02 -.717E+00 0.000E+00 -.217E+00 0.242E-03 -.553E-07 0.203E-02 -.348E+02 -.764E+02 -.643E+02 0.343E+02 0.758E+02 0.649E+02 0.477E+00 0.581E+00 -.475E+00 0.868E-03 0.725E-04 -.494E-04 0.348E+02 -.764E+02 0.643E+02 -.343E+02 0.758E+02 -.649E+02 -.477E+00 0.581E+00 0.475E+00 -.868E-03 0.726E-04 0.494E-04 0.348E+02 0.764E+02 0.643E+02 -.343E+02 -.758E+02 -.649E+02 -.477E+00 -.581E+00 0.475E+00 -.868E-03 -.725E-04 0.494E-04 -.348E+02 0.764E+02 -.643E+02 0.343E+02 -.758E+02 0.649E+02 0.477E+00 -.581E+00 -.475E+00 0.868E-03 -.726E-04 -.494E-04 -.731E-12 -.678E-13 -.212E-11 0.487E-12 -.277E-12 -.311E-12 0.252E-28 0.000E+00 0.202E-27 -.541E-12 -.321E-12 -.108E-12 0.266E-13 0.644E-13 0.493E-13 -.200E-11 -.797E-11 0.268E-11 -.947E-29 0.000E+00 -.126E-28 0.725E-12 0.379E-12 -.849E-12 -.611E-13 -.830E-14 -.385E-13 -.421E-12 -.218E-12 0.665E-13 -.202E-27 0.000E+00 0.000E+00 0.280E-12 -.438E-12 -.120E-11 -.490E-12 -.381E-12 0.188E-11 -.446E-11 -.373E-11 0.497E-11 0.189E-27 0.000E+00 0.404E-27 0.675E-14 -.193E-12 0.882E-12 -.144E+01 0.168E+01 0.402E+01 0.142E+01 -.154E+01 -.447E+01 0.135E-01 -.120E+00 0.436E+00 -.130E-03 0.104E-04 -.572E-03 0.144E+01 0.168E+01 -.402E+01 -.142E+01 -.154E+01 0.447E+01 -.135E-01 -.120E+00 -.436E+00 0.130E-03 0.104E-04 0.572E-03 0.144E+01 -.168E+01 -.402E+01 -.142E+01 0.154E+01 0.447E+01 -.135E-01 0.120E+00 -.436E+00 0.130E-03 -.104E-04 0.572E-03 -.144E+01 -.168E+01 0.402E+01 0.142E+01 0.154E+01 -.447E+01 0.135E-01 0.120E+00 0.436E+00 -.130E-03 -.104E-04 -.572E-03 -.564E+02 0.242E+00 -.313E+01 0.554E+02 -.191E+01 0.396E+01 0.102E+01 0.170E+01 -.852E+00 0.367E-02 0.206E-02 -.792E-03 0.564E+02 0.242E+00 0.313E+01 -.554E+02 -.191E+01 -.396E+01 -.102E+01 0.170E+01 0.852E+00 -.367E-02 0.206E-02 0.792E-03 0.564E+02 -.242E+00 0.313E+01 -.554E+02 0.191E+01 -.396E+01 -.102E+01 -.170E+01 0.852E+00 -.367E-02 -.206E-02 0.792E-03 -.564E+02 -.242E+00 -.313E+01 0.554E+02 0.191E+01 0.396E+01 0.102E+01 -.170E+01 -.852E+00 0.367E-02 -.206E-02 -.792E-03 0.458E+02 0.256E+01 0.999E+01 -.483E+02 -.149E+01 -.971E+01 0.241E+01 -.106E+01 -.261E+00 -.676E-03 -.135E-02 0.227E-02 -.458E+02 0.256E+01 -.999E+01 0.483E+02 -.149E+01 0.971E+01 -.241E+01 -.106E+01 0.261E+00 0.676E-03 -.135E-02 -.227E-02 -.458E+02 -.256E+01 -.999E+01 0.483E+02 0.149E+01 0.971E+01 -.241E+01 0.106E+01 0.261E+00 0.676E-03 0.135E-02 -.227E-02 0.458E+02 -.256E+01 0.999E+01 -.483E+02 0.149E+01 -.971E+01 0.241E+01 0.106E+01 -.261E+00 -.676E-03 0.135E-02 0.227E-02 0.146E+02 -.551E-05 -.551E+02 -.150E+02 -.715E-11 0.554E+02 0.411E+00 0.000E+00 -.223E+00 0.172E-02 -.819E-07 -.358E-02 -.146E+02 0.551E-05 0.551E+02 0.150E+02 0.838E-11 -.554E+02 -.411E+00 0.000E+00 0.223E+00 -.172E-02 0.819E-07 0.358E-02 0.318E+02 -.371E-05 0.746E+02 -.324E+02 -.102E-10 -.751E+02 0.579E+00 0.000E+00 0.596E+00 0.593E-03 -.153E-07 -.375E-02 -.318E+02 0.371E-05 -.746E+02 0.324E+02 0.855E-11 0.751E+02 -.579E+00 0.000E+00 -.596E+00 -.593E-03 0.153E-07 0.375E-02 0.194E+02 -.796E+02 0.293E+02 -.197E+02 0.798E+02 -.297E+02 0.278E+00 -.125E+00 0.342E+00 0.205E-02 0.590E-03 0.186E-02 -.194E+02 -.796E+02 -.293E+02 0.197E+02 0.798E+02 0.297E+02 -.278E+00 -.125E+00 -.342E+00 -.205E-02 0.590E-03 -.186E-02 -.194E+02 0.796E+02 -.293E+02 0.197E+02 -.798E+02 0.297E+02 -.278E+00 0.125E+00 -.342E+00 -.205E-02 -.590E-03 -.186E-02 0.194E+02 0.796E+02 0.293E+02 -.197E+02 -.798E+02 -.297E+02 0.278E+00 0.125E+00 0.342E+00 0.205E-02 -.590E-03 0.186E-02 0.270E+02 -.215E+03 0.972E+02 -.370E+02 0.251E+03 -.117E+03 0.100E+02 -.355E+02 0.197E+02 -.855E-03 -.154E-03 -.301E-03 -.270E+02 -.215E+03 -.972E+02 0.370E+02 0.251E+03 0.117E+03 -.100E+02 -.355E+02 -.197E+02 0.855E-03 -.153E-03 0.301E-03 -.270E+02 0.215E+03 -.972E+02 0.370E+02 -.251E+03 0.117E+03 -.100E+02 0.355E+02 -.197E+02 0.855E-03 0.154E-03 0.301E-03 0.270E+02 0.215E+03 0.972E+02 -.370E+02 -.251E+03 -.117E+03 0.100E+02 0.355E+02 0.197E+02 -.855E-03 0.153E-03 -.301E-03 0.519E+01 0.225E+03 0.114E+03 -.140E+02 -.260E+03 -.136E+03 0.879E+01 0.360E+02 0.220E+02 0.108E-02 0.199E-02 -.223E-03 -.519E+01 0.225E+03 -.114E+03 0.140E+02 -.260E+03 0.136E+03 -.879E+01 0.360E+02 -.220E+02 -.108E-02 0.199E-02 0.223E-03 -.519E+01 -.225E+03 -.114E+03 0.140E+02 0.260E+03 0.136E+03 -.879E+01 -.360E+02 -.220E+02 -.108E-02 -.199E-02 0.223E-03 0.519E+01 -.225E+03 0.114E+03 -.140E+02 0.260E+03 -.136E+03 0.879E+01 -.360E+02 0.220E+02 0.108E-02 -.199E-02 -.223E-03 0.341E+02 0.350E+01 -.236E+03 -.484E+02 -.431E+01 0.278E+03 0.144E+02 0.793E+00 -.416E+02 0.124E-03 -.108E-03 -.657E-04 -.341E+02 0.350E+01 0.236E+03 0.484E+02 -.431E+01 -.278E+03 -.144E+02 0.793E+00 0.416E+02 -.124E-03 -.108E-03 0.656E-04 -.341E+02 -.350E+01 0.236E+03 0.484E+02 0.431E+01 -.278E+03 -.144E+02 -.793E+00 0.416E+02 -.124E-03 0.108E-03 0.657E-04 0.341E+02 -.350E+01 -.236E+03 -.484E+02 0.431E+01 0.278E+03 0.144E+02 -.793E+00 -.416E+02 0.124E-03 0.108E-03 -.656E-04 -.132E+02 -.202E+03 0.106E+03 0.491E+01 0.236E+03 -.124E+03 0.827E+01 -.340E+02 0.175E+02 -.507E-03 0.246E-02 -.167E-02 0.132E+02 -.202E+03 -.106E+03 -.491E+01 0.236E+03 0.124E+03 -.827E+01 -.340E+02 -.175E+02 0.507E-03 0.247E-02 0.167E-02 0.132E+02 0.202E+03 -.106E+03 -.491E+01 -.236E+03 0.124E+03 -.827E+01 0.340E+02 -.175E+02 0.507E-03 -.246E-02 0.167E-02 -.132E+02 0.202E+03 0.106E+03 0.491E+01 -.236E+03 -.124E+03 0.827E+01 0.340E+02 0.175E+02 -.507E-03 -.247E-02 -.167E-02 0.166E+02 0.196E+03 0.108E+03 -.274E+02 -.229E+03 -.126E+03 0.108E+02 0.328E+02 0.177E+02 -.146E-02 -.939E-03 -.155E-02 -.166E+02 0.196E+03 -.108E+03 0.274E+02 -.229E+03 0.126E+03 -.108E+02 0.328E+02 -.177E+02 0.146E-02 -.939E-03 0.155E-02 -.166E+02 -.196E+03 -.108E+03 0.274E+02 0.229E+03 0.126E+03 -.108E+02 -.328E+02 -.177E+02 0.146E-02 0.939E-03 0.155E-02 0.166E+02 -.196E+03 0.108E+03 -.274E+02 0.229E+03 -.126E+03 0.108E+02 -.328E+02 0.177E+02 -.146E-02 0.939E-03 -.155E-02 0.304E+02 -.221E+01 -.217E+03 -.426E+02 0.328E+01 0.256E+03 0.122E+02 -.107E+01 -.387E+02 -.638E-03 -.129E-02 -.232E-02 -.304E+02 -.221E+01 0.217E+03 0.426E+02 0.328E+01 -.256E+03 -.122E+02 -.107E+01 0.387E+02 0.638E-03 -.129E-02 0.232E-02 -.304E+02 0.221E+01 0.217E+03 0.426E+02 -.328E+01 -.256E+03 -.122E+02 0.107E+01 0.387E+02 0.638E-03 0.129E-02 0.232E-02 0.304E+02 0.221E+01 -.217E+03 -.426E+02 -.328E+01 0.256E+03 0.122E+02 0.107E+01 -.387E+02 -.638E-03 0.129E-02 -.232E-02 -.247E+03 -.487E+02 -.106E+02 0.287E+03 0.553E+02 0.143E+02 -.404E+02 -.660E+01 -.369E+01 0.492E-02 -.172E-03 0.452E-03 0.247E+03 -.487E+02 0.106E+02 -.287E+03 0.553E+02 -.143E+02 0.404E+02 -.660E+01 0.369E+01 -.492E-02 -.172E-03 -.452E-03 0.247E+03 0.487E+02 0.106E+02 -.287E+03 -.553E+02 -.143E+02 0.404E+02 0.660E+01 0.369E+01 -.492E-02 0.172E-03 -.452E-03 -.247E+03 0.487E+02 -.106E+02 0.287E+03 -.553E+02 0.143E+02 -.404E+02 0.660E+01 -.369E+01 0.492E-02 0.172E-03 0.452E-03 -.271E+03 0.179E+02 -.403E+00 0.318E+03 -.192E+02 0.116E+01 -.471E+02 0.130E+01 -.775E+00 0.212E-02 -.588E-03 -.770E-03 0.271E+03 0.179E+02 0.403E+00 -.318E+03 -.192E+02 -.116E+01 0.471E+02 0.130E+01 0.775E+00 -.212E-02 -.588E-03 0.770E-03 0.271E+03 -.179E+02 0.403E+00 -.318E+03 0.192E+02 -.116E+01 0.471E+02 -.130E+01 0.775E+00 -.212E-02 0.588E-03 0.770E-03 -.271E+03 -.179E+02 -.403E+00 0.318E+03 0.192E+02 0.116E+01 -.471E+02 -.130E+01 -.775E+00 0.212E-02 0.588E-03 -.770E-03 -.499E+01 -.478E-05 -.115E+03 -.899E+01 -.535E-11 0.825E+02 0.140E+02 0.271E-19 0.329E+02 0.312E-02 0.222E-06 -.356E-02 0.499E+01 0.478E-05 0.115E+03 0.899E+01 -.497E-11 -.825E+02 -.140E+02 -.271E-19 -.329E+02 -.312E-02 -.222E-06 0.356E-02 0.799E+00 0.242E-05 -.108E+03 -.523E+01 -.315E-11 0.752E+02 0.444E+01 0.271E-19 0.329E+02 -.349E-03 -.248E-07 0.239E-03 -.799E+00 -.242E-05 0.108E+03 0.523E+01 0.296E-11 -.752E+02 -.444E+01 -.271E-19 -.329E+02 0.349E-03 0.248E-07 -.239E-03 0.225E+02 0.525E+02 -.654E-01 -.277E+02 -.202E+02 -.966E+01 0.530E+01 -.323E+02 0.976E+01 0.119E-02 0.997E-03 0.490E-03 -.225E+02 0.525E+02 0.655E-01 0.277E+02 -.202E+02 0.966E+01 -.530E+01 -.323E+02 -.976E+01 -.119E-02 0.997E-03 -.490E-03 -.225E+02 -.525E+02 0.654E-01 0.277E+02 0.202E+02 0.966E+01 -.530E+01 0.323E+02 -.976E+01 -.119E-02 -.997E-03 -.490E-03 0.225E+02 -.525E+02 -.655E-01 -.277E+02 0.202E+02 -.966E+01 0.530E+01 0.323E+02 0.976E+01 0.119E-02 -.997E-03 0.490E-03 0.185E+02 -.106E+03 0.148E+03 -.540E+02 0.995E+02 -.166E+03 0.354E+02 0.668E+01 0.178E+02 -.200E-03 0.470E-03 -.665E-03 -.185E+02 -.106E+03 -.148E+03 0.540E+02 0.995E+02 0.166E+03 -.354E+02 0.668E+01 -.178E+02 0.200E-03 0.470E-03 0.665E-03 -.185E+02 0.106E+03 -.148E+03 0.540E+02 -.995E+02 0.166E+03 -.354E+02 -.668E+01 -.178E+02 0.200E-03 -.470E-03 0.665E-03 0.185E+02 0.106E+03 0.148E+03 -.540E+02 -.995E+02 -.166E+03 0.354E+02 -.668E+01 0.178E+02 -.200E-03 -.470E-03 -.665E-03 0.238E+02 0.117E+03 0.791E+02 -.611E+02 -.107E+03 -.768E+02 0.373E+02 -.108E+02 -.229E+01 -.718E-03 -.428E-02 0.745E-02 -.238E+02 0.117E+03 -.791E+02 0.611E+02 -.107E+03 0.768E+02 -.373E+02 -.108E+02 0.229E+01 0.718E-03 -.428E-02 -.745E-02 -.238E+02 -.117E+03 -.791E+02 0.611E+02 0.107E+03 0.768E+02 -.373E+02 0.108E+02 0.229E+01 0.718E-03 0.428E-02 -.745E-02 0.238E+02 -.117E+03 0.791E+02 -.611E+02 0.107E+03 -.768E+02 0.373E+02 0.108E+02 -.229E+01 -.718E-03 0.428E-02 0.745E-02 -.190E+02 0.347E+02 -.288E+02 0.400E+02 -.127E+02 0.415E+02 -.210E+02 -.220E+02 -.128E+02 0.212E-02 -.477E-03 0.294E-03 0.190E+02 0.347E+02 0.288E+02 -.400E+02 -.127E+02 -.415E+02 0.210E+02 -.220E+02 0.128E+02 -.212E-02 -.477E-03 -.294E-03 0.190E+02 -.347E+02 0.288E+02 -.400E+02 0.127E+02 -.415E+02 0.210E+02 0.220E+02 0.128E+02 -.212E-02 0.477E-03 -.294E-03 -.190E+02 -.347E+02 -.288E+02 0.400E+02 0.127E+02 0.415E+02 -.210E+02 0.220E+02 -.128E+02 0.212E-02 0.477E-03 0.294E-03 0.328E+02 0.629E-05 -.500E+02 -.608E+02 -.632E-12 0.271E+02 0.280E+02 0.000E+00 0.228E+02 -.268E-02 -.169E-06 0.528E-02 -.328E+02 -.629E-05 0.500E+02 0.608E+02 0.282E-11 -.271E+02 -.280E+02 0.000E+00 -.228E+02 0.268E-02 0.169E-06 -.528E-02 -.720E+02 0.447E-05 -.363E+02 0.798E+02 -.585E-12 0.378E+02 -.786E+01 0.000E+00 -.145E+01 -.169E-03 0.594E-07 -.375E-03 0.720E+02 -.447E-05 0.363E+02 -.798E+02 -.410E-12 -.378E+02 0.786E+01 0.000E+00 0.145E+01 0.169E-03 -.594E-07 0.375E-03 0.322E+02 -.983E-06 -.913E+02 -.363E+02 -.766E-12 0.989E+02 0.404E+01 0.000E+00 -.746E+01 -.753E-04 -.879E-08 -.193E-03 -.322E+02 0.983E-06 0.913E+02 0.363E+02 -.169E-12 -.989E+02 -.404E+01 0.000E+00 0.746E+01 0.753E-04 0.880E-08 0.193E-03 -.532E+02 0.276E-05 -.382E+02 0.600E+02 -.412E-12 0.410E+02 -.677E+01 0.847E-21 -.277E+01 0.101E-03 -.155E-08 0.841E-04 0.532E+02 -.276E-05 0.382E+02 -.600E+02 0.557E-12 -.410E+02 0.677E+01 -.847E-21 0.277E+01 -.101E-03 0.155E-08 -.841E-04 0.477E+02 0.812E-06 -.894E+02 -.528E+02 -.570E-12 0.961E+02 0.514E+01 0.000E+00 -.669E+01 -.101E-03 -.160E-07 0.499E-04 -.477E+02 -.812E-06 0.894E+02 0.528E+02 0.634E-12 -.961E+02 -.514E+01 0.000E+00 0.669E+01 0.101E-03 0.160E-07 -.499E-04 -.364E+02 0.275E+02 -.480E+02 0.408E+02 -.294E+02 0.532E+02 -.441E+01 0.194E+01 -.511E+01 0.366E-04 0.450E-04 -.118E-04 0.364E+02 0.275E+02 0.480E+02 -.408E+02 -.294E+02 -.532E+02 0.441E+01 0.194E+01 0.511E+01 -.366E-04 0.450E-04 0.118E-04 0.364E+02 -.275E+02 0.480E+02 -.408E+02 0.294E+02 -.532E+02 0.441E+01 -.194E+01 0.511E+01 -.366E-04 -.450E-04 0.118E-04 -.364E+02 -.275E+02 -.480E+02 0.408E+02 0.294E+02 0.532E+02 -.441E+01 -.194E+01 -.511E+01 0.366E-04 -.450E-04 -.118E-04 0.401E+02 0.656E+02 0.199E+02 -.442E+02 -.718E+02 -.217E+02 0.414E+01 0.613E+01 0.190E+01 0.284E-03 0.160E-03 0.116E-03 -.401E+02 0.656E+02 -.199E+02 0.442E+02 -.718E+02 0.217E+02 -.414E+01 0.613E+01 -.190E+01 -.284E-03 0.160E-03 -.116E-03 -.401E+02 -.656E+02 -.199E+02 0.442E+02 0.718E+02 0.217E+02 -.414E+01 -.613E+01 -.190E+01 -.284E-03 -.160E-03 -.116E-03 0.401E+02 -.656E+02 0.199E+02 -.442E+02 0.718E+02 -.217E+02 0.414E+01 -.613E+01 0.190E+01 0.284E-03 -.160E-03 0.116E-03 -.621E+02 -.182E+02 0.465E+02 0.690E+02 0.179E+02 -.502E+02 -.693E+01 0.392E+00 0.367E+01 -.184E-03 0.693E-04 0.142E-03 0.621E+02 -.182E+02 -.465E+02 -.690E+02 0.179E+02 0.502E+02 0.693E+01 0.392E+00 -.367E+01 0.184E-03 0.693E-04 -.142E-03 0.621E+02 0.182E+02 -.465E+02 -.690E+02 -.179E+02 0.502E+02 0.693E+01 -.392E+00 -.367E+01 0.184E-03 -.693E-04 -.142E-03 -.621E+02 0.182E+02 0.465E+02 0.690E+02 -.179E+02 -.502E+02 -.693E+01 -.392E+00 0.367E+01 -.184E-03 -.693E-04 0.142E-03 -.201E+02 -.459E+02 -.241E+02 0.214E+02 0.495E+02 0.309E+02 -.137E+01 -.360E+01 -.683E+01 0.348E-04 0.330E-04 -.148E-03 0.201E+02 -.459E+02 0.241E+02 -.214E+02 0.495E+02 -.309E+02 0.137E+01 -.360E+01 0.683E+01 -.348E-04 0.330E-04 0.148E-03 0.201E+02 0.459E+02 0.241E+02 -.214E+02 -.495E+02 -.309E+02 0.137E+01 0.360E+01 0.683E+01 -.348E-04 -.330E-04 0.148E-03 -.201E+02 0.459E+02 -.241E+02 0.214E+02 -.495E+02 0.309E+02 -.137E+01 0.360E+01 -.683E+01 0.348E-04 -.330E-04 -.148E-03 -.468E+02 0.220E+02 0.643E+02 0.516E+02 -.212E+02 -.711E+02 -.480E+01 -.785E+00 0.678E+01 0.245E-03 -.176E-03 0.194E-03 0.468E+02 0.220E+02 -.643E+02 -.516E+02 -.212E+02 0.711E+02 0.480E+01 -.785E+00 -.678E+01 -.245E-03 -.176E-03 -.194E-03 0.468E+02 -.220E+02 -.643E+02 -.516E+02 0.212E+02 0.711E+02 0.480E+01 0.785E+00 -.678E+01 -.245E-03 0.176E-03 -.194E-03 -.468E+02 -.220E+02 0.643E+02 0.516E+02 0.212E+02 -.711E+02 -.480E+01 0.785E+00 0.678E+01 0.245E-03 0.176E-03 0.194E-03 -.385E+02 0.571E+02 -.235E+02 0.422E+02 -.619E+02 0.290E+02 -.368E+01 0.477E+01 -.553E+01 -.122E-03 0.719E-04 0.195E-03 0.385E+02 0.571E+02 0.235E+02 -.422E+02 -.619E+02 -.290E+02 0.368E+01 0.477E+01 0.553E+01 0.122E-03 0.720E-04 -.195E-03 0.385E+02 -.571E+02 0.235E+02 -.422E+02 0.619E+02 -.290E+02 0.368E+01 -.477E+01 0.553E+01 0.122E-03 -.719E-04 -.195E-03 -.385E+02 -.571E+02 -.235E+02 0.422E+02 0.619E+02 0.290E+02 -.368E+01 -.477E+01 -.553E+01 -.122E-03 -.720E-04 0.195E-03 -.236E+01 0.800E+02 -.369E+01 0.302E+01 -.877E+02 0.315E+01 -.692E+00 0.764E+01 0.517E+00 0.244E-03 0.195E-03 -.147E-04 0.236E+01 0.800E+02 0.369E+01 -.302E+01 -.877E+02 -.315E+01 0.692E+00 0.764E+01 -.517E+00 -.244E-03 0.196E-03 0.147E-04 0.236E+01 -.800E+02 0.369E+01 -.302E+01 0.877E+02 -.315E+01 0.692E+00 -.764E+01 -.517E+00 -.244E-03 -.195E-03 0.147E-04 -.236E+01 -.800E+02 -.369E+01 0.302E+01 0.877E+02 0.315E+01 -.692E+00 -.764E+01 0.517E+00 0.244E-03 -.196E-03 -.147E-04 0.446E+02 -.105E+02 0.214E+02 -.513E+02 0.122E+02 -.252E+02 0.666E+01 -.176E+01 0.384E+01 0.377E-03 0.381E-04 0.184E-04 -.446E+02 -.105E+02 -.214E+02 0.513E+02 0.122E+02 0.252E+02 -.666E+01 -.176E+01 -.384E+01 -.377E-03 0.381E-04 -.184E-04 -.446E+02 0.105E+02 -.214E+02 0.513E+02 -.122E+02 0.252E+02 -.666E+01 0.176E+01 -.384E+01 -.377E-03 -.381E-04 -.184E-04 0.446E+02 0.105E+02 0.214E+02 -.513E+02 -.122E+02 -.252E+02 0.666E+01 0.176E+01 0.384E+01 0.377E-03 -.381E-04 0.184E-04 -.590E+02 -.621E-06 0.160E+02 0.660E+02 0.932E-12 -.184E+02 -.700E+01 -.169E-20 0.244E+01 0.257E-03 -.122E-07 0.128E-03 0.590E+02 0.621E-06 -.160E+02 -.660E+02 -.396E-12 0.184E+02 0.700E+01 0.169E-20 -.244E+01 -.257E-03 0.122E-07 -.128E-03 0.134E+02 0.489E-07 -.794E+02 -.138E+02 0.674E-13 0.875E+02 0.440E+00 0.000E+00 -.811E+01 0.746E-04 0.803E-08 -.174E-03 -.134E+02 -.489E-07 0.794E+02 0.138E+02 0.236E-12 -.875E+02 -.440E+00 0.000E+00 0.811E+01 -.746E-04 -.803E-08 0.174E-03 ----------------------------------------------------------------------------------------------- -.529E-10 -.816E-10 0.133E-09 0.128E-12 -.218E-12 0.398E-12 -.284E-13 0.178E-14 0.888E-14 -.130E-11 0.887E-11 -.412E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37784 0.00000 3.89142 -0.004137 0.000000 0.004321 5.49762 0.00000 5.44496 0.004137 0.000000 -0.004321 2.97650 0.00000 8.78111 0.002198 0.000000 0.000688 15.89895 0.00000 0.55528 -0.002198 0.000000 -0.000688 22.86531 4.95076 7.82532 0.000399 -0.003277 0.000376 15.74582 4.95076 1.41093 -0.000399 -0.003277 -0.000376 5.87798 3.04805 1.46099 -0.000399 0.003277 -0.000376 12.99747 3.04805 7.87539 0.000399 0.003277 0.000376 9.43773 0.00000 4.66819 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50381 3.99941 4.69322 0.000000 0.000000 -0.000000 14.37165 3.99941 4.64316 0.000000 0.000000 -0.000000 19.55601 4.00501 2.21020 -0.015623 -0.003526 -0.002953 19.05513 4.00501 7.02605 0.015623 -0.003526 0.002953 9.18729 3.99380 7.07612 0.015623 0.003526 0.002953 9.68817 3.99380 2.26026 -0.015623 0.003526 -0.002953 21.19159 5.28125 4.76976 0.040677 0.017865 -0.010501 17.41954 5.28125 4.46649 -0.040677 0.017865 0.010501 7.55170 2.71756 4.51655 -0.040677 -0.017865 0.010501 11.32375 2.71756 4.81983 0.040677 -0.017865 -0.010501 16.94386 2.72875 9.23167 -0.034507 0.000709 0.019117 21.66727 2.72875 0.00458 0.034507 0.000709 -0.019117 11.79944 5.27006 0.05465 0.034507 -0.000709 -0.019117 7.07602 5.27006 9.28174 -0.034507 -0.000709 0.019117 3.85498 0.00000 2.56053 -0.002323 0.000000 0.009609 15.02048 0.00000 6.77585 0.002323 0.000000 -0.009609 2.23424 0.00000 5.73585 -0.006556 0.000000 0.009712 16.64121 0.00000 3.60053 0.006556 0.000000 -0.009712 23.23335 6.21390 1.15986 0.007950 0.004264 0.004676 15.37778 6.21390 8.07639 -0.007950 0.004264 -0.004676 5.50995 1.78491 8.12646 -0.007950 -0.004264 -0.004676 13.36551 1.78491 1.20992 0.007950 -0.004264 0.004676 20.33707 3.85123 8.58688 -0.027514 0.007882 -0.007435 18.27407 3.85123 0.64937 0.027514 0.007882 0.007435 8.40623 4.14758 0.69943 0.027514 -0.007882 0.007435 10.46923 4.14758 8.63695 -0.027514 -0.007882 -0.007435 20.77845 4.15466 3.89993 -0.000879 0.026856 0.030045 17.83268 4.15466 5.33632 0.000879 0.026856 -0.030045 7.96484 3.84415 5.38639 0.000879 -0.026856 -0.030045 10.91062 3.84415 3.95000 -0.000879 -0.026856 0.030045 20.61331 5.12247 6.11662 -0.000961 -0.010456 -0.016828 17.99782 5.12247 3.11963 0.000961 -0.010456 0.016828 8.12998 2.87634 3.16969 0.000961 0.010456 0.016828 10.74548 2.87634 6.16669 -0.000961 0.010456 -0.016828 20.75085 6.58077 4.15556 -0.026102 -0.001475 -0.011688 17.86029 6.58077 5.08069 0.026102 -0.001475 0.011688 7.99245 1.41804 5.13076 0.026102 0.001475 0.011688 10.88301 1.41804 4.20562 -0.026102 0.001475 -0.011688 20.29288 1.43675 8.86617 -0.025883 -0.013450 0.001058 18.31825 1.43675 0.37008 0.025883 -0.013450 -0.001058 8.45041 6.56206 0.42015 0.025883 0.013450 -0.001058 10.42504 6.56206 8.91623 -0.025883 0.013450 0.001058 21.13873 2.92616 1.38840 -0.021494 -0.002640 0.004569 17.47240 2.92616 7.84785 0.021494 -0.002640 -0.004569 7.60456 5.07265 7.89792 0.021494 0.002640 -0.004569 11.27089 5.07265 1.43846 -0.021494 0.002640 0.004569 22.67854 5.35429 4.86848 -0.012266 -0.026616 0.009981 15.93259 5.35429 4.36777 0.012266 -0.026616 -0.009981 6.06475 2.64452 4.41783 0.012266 0.026616 -0.009981 12.81070 2.64452 4.91855 -0.012266 0.026616 0.009981 3.40178 2.68355 0.11916 0.023102 0.001630 0.004955 15.47367 2.68355 9.21723 -0.023102 0.001630 -0.004955 25.34151 5.31526 9.16716 -0.023102 -0.001630 -0.004955 13.26962 5.31526 0.06909 0.023102 -0.001630 0.004955 0.69690 0.00000 1.96308 0.009585 0.000000 -0.036231 18.17855 0.00000 7.37330 -0.009585 0.000000 0.036231 9.97228 0.00000 6.62342 0.017802 0.000000 0.014848 8.90317 0.00000 2.71296 -0.017802 0.000000 -0.014848 3.60748 2.74676 6.08310 0.014907 0.020511 0.004119 15.26797 2.74676 3.25329 -0.014907 0.020511 -0.004119 25.13581 5.25205 3.20322 -0.014907 -0.020511 -0.004119 13.47532 5.25205 6.03303 0.014907 -0.020511 0.004119 20.25947 5.81981 1.52487 -0.023254 0.009423 0.008643 18.35166 5.81981 7.71138 0.023254 0.009423 -0.008643 8.48382 2.17901 7.76145 0.023254 -0.009423 -0.008643 10.39163 2.17901 1.57493 -0.023254 -0.009423 0.008643 19.74762 2.26353 6.12637 0.007109 -0.003131 0.003140 18.86351 2.26353 3.10988 -0.007109 -0.003131 -0.003140 8.99567 5.73528 3.15995 -0.007109 0.003131 -0.003140 9.87978 5.73528 6.17643 0.007109 0.003131 0.003140 3.59077 2.98482 3.17377 0.013525 0.002835 0.012750 15.28468 2.98482 6.16261 -0.013525 0.002835 -0.012750 25.15252 5.01399 6.11255 -0.013525 -0.002835 -0.012750 13.45861 5.01399 3.12370 0.013525 -0.002835 0.012750 12.24777 0.00000 7.88474 0.011120 0.000000 -0.023942 6.62769 0.00000 1.45164 -0.011120 0.000000 0.023942 1.66120 0.00000 2.15859 -0.013296 0.000000 0.006701 17.21426 0.00000 7.17779 0.013296 0.000000 -0.006701 0.24507 0.00000 2.82244 -0.016228 0.000000 0.030432 18.63039 0.00000 6.51394 0.016228 0.000000 -0.030432 10.89214 0.00000 7.01602 -0.001074 0.000000 -0.004634 7.98331 0.00000 2.32036 0.001074 0.000000 0.004634 9.38437 0.00000 7.39707 -0.005031 0.000000 0.005215 9.49108 0.00000 1.93931 0.005031 0.000000 -0.005215 4.23467 2.44565 6.81039 -0.001186 -0.003289 0.000618 14.64078 2.44565 2.52599 0.001186 -0.003289 -0.000618 24.50862 5.55316 2.47593 0.001186 0.003289 -0.000618 14.10251 5.55316 6.76032 -0.001186 0.003289 0.000618 3.08306 1.93873 5.84603 -0.004506 -0.010702 0.001099 15.79239 1.93873 3.49035 0.004506 -0.010702 -0.001099 25.66023 6.06008 3.44029 0.004506 0.010702 -0.001099 12.95090 6.06008 5.79597 -0.004506 0.010702 0.001099 21.14327 5.77376 1.08463 0.011642 0.002927 0.009200 17.46786 5.77376 8.15162 -0.011642 0.002927 -0.009200 7.60002 2.22505 8.20169 -0.011642 -0.002927 -0.009200 11.27543 2.22505 1.13469 0.011642 -0.002927 0.009200 20.45482 6.26991 2.38351 0.011424 -0.008855 -0.012865 18.15631 6.26991 6.85274 -0.011424 -0.008855 0.012865 8.28847 1.72890 6.90280 -0.011424 0.008855 0.012865 10.58698 1.72890 2.43358 0.011424 0.008855 -0.012865 20.32996 2.34739 5.34668 -0.007561 0.010411 0.001134 18.28118 2.34739 3.88957 0.007561 0.010411 -0.001134 8.41334 5.65142 3.93964 0.007561 -0.010411 -0.001134 10.46212 5.65142 5.39674 -0.007561 -0.010411 0.001134 20.21097 1.69191 6.77588 0.009468 0.005744 -0.024502 18.40016 1.69191 2.46037 -0.009468 0.005744 0.024502 8.53232 6.30690 2.51044 -0.009468 -0.005744 0.024502 10.34313 6.30690 6.82594 0.009468 -0.005744 -0.024502 3.67197 2.00070 3.10103 -0.005077 0.010630 -0.003590 15.20349 2.00070 6.23535 0.005077 0.010630 0.003590 25.07132 5.99811 6.18529 0.005077 -0.010630 0.003590 13.53981 5.99811 3.05096 -0.005077 -0.010630 -0.003590 22.48923 3.19237 2.58979 0.003011 -0.006983 0.000434 16.12190 3.19237 6.64646 -0.003011 -0.006983 -0.000434 6.25406 4.80644 6.69653 -0.003011 0.006983 -0.000434 12.62140 4.80644 2.63985 0.003011 0.006983 0.000434 13.19597 0.00000 7.58602 -0.016794 0.000000 0.008334 5.67949 0.00000 1.75036 0.016794 0.000000 -0.008334 12.22208 0.00000 8.86593 0.009147 0.000000 0.007668 6.65338 0.00000 0.47045 -0.009147 0.000000 -0.007668 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2255453306 eV energy without entropy= -689.2255453306 energy(sigma->0) = -689.22554533 d Force = 0.1021073E-03[-0.840E-04, 0.288E-03] d Energy = 0.1531779E-03-0.511E-04 d Force = 0.1229666E+01[ 0.123E+01, 0.123E+01] d Ewald = 0.1970203E+01-0.741E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1192042E-02 (-0.2439029E-01) number of electron 559.9999961 magnetization augmentation part 35.1129355 magnetization free energy = -0.676531456008E+03 energy without entropy= -0.676531456008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4918295E-03 (-0.5492732E-03) number of electron 559.9999961 magnetization augmentation part 35.1124075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9382 0.9382 free energy = -0.676531947837E+03 energy without entropy= -0.676531947837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3231037E-04 (-0.1090861E-04) number of electron 559.9999961 magnetization augmentation part 35.1121715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5402 1.0517 2.0287 free energy = -0.676531915527E+03 energy without entropy= -0.676531915527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3771333E-05 (-0.8855862E-05) number of electron 559.9999961 magnetization augmentation part 35.1121715 magnetization free energy = -0.676531911755E+03 energy without entropy= -0.676531911755E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2802 2 -35.2802 3 -34.8968 4 -34.8968 5 -34.8083 6 -34.8083 7 -34.8083 8 -34.8083 9 -38.9090 10 -38.9305 11 -38.8506 12 -38.8506 13 -38.8337 14 -38.8337 15 -38.8337 16 -38.8337 17 -95.0269 18 -95.0269 19 -95.0269 20 -95.0269 21 -94.6807 22 -94.6807 23 -94.6807 24 -94.6807 25 -93.7647 26 -93.7647 27 -93.2344 28 -93.2344 29 -93.0982 30 -93.0982 31 -93.0982 32 -93.0982 33 -74.2661 34 -74.2661 35 -74.2661 36 -74.2661 37 -74.5573 38 -74.5573 39 -74.5573 40 -74.5573 41 -74.5010 42 -74.5010 43 -74.5010 44 -74.5010 45 -74.7074 46 -74.7074 47 -74.7074 48 -74.7074 49 -74.3859 50 -74.3859 51 -74.3859 52 -74.3859 53 -74.3588 54 -74.3588 55 -74.3588 56 -74.3588 57 -74.6079 58 -74.6079 59 -74.6079 60 -74.6079 61 -74.0143 62 -74.0143 63 -74.0143 64 -74.0143 65 -75.0201 66 -75.0201 67 -74.7056 68 -74.7056 69 -74.9487 70 -74.9487 71 -74.9487 72 -74.9487 73 -74.6922 74 -74.6922 75 -74.6922 76 -74.6922 77 -75.2793 78 -75.2793 79 -75.2793 80 -75.2793 81 -74.9342 82 -74.9342 83 -74.9342 84 -74.9342 85 -74.9392 86 -74.9392 87 -38.5155 88 -38.5155 89 -38.9458 90 -38.9458 91 -37.8438 92 -37.8438 93 -38.7841 94 -38.7841 95 -38.0845 96 -38.0846 97 -38.0845 98 -38.0846 99 -38.4128 100 -38.4129 101 -38.4128 102 -38.4129 103 -38.0822 104 -38.0822 105 -38.0822 106 -38.0822 107 -38.3124 108 -38.3124 109 -38.3124 110 -38.3124 111 -38.9474 112 -38.9474 113 -38.9474 114 -38.9474 115 -38.8057 116 -38.8057 117 -38.8057 118 -38.8057 119 -38.4271 120 -38.4271 121 -38.4271 122 -38.4271 123 -38.2264 124 -38.2264 125 -38.2264 126 -38.2264 127 -38.4237 128 -38.4237 129 -38.5864 130 -38.5864 E-fermi : -0.0520 XC(G=0): -8.6641 alpha+bet : -7.9122 Fermi energy: -0.0520482288 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0041 2.00000 2 -28.0040 2.00000 3 -27.6402 2.00000 4 -27.6401 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5400 2.00000 8 -27.5399 2.00000 9 -23.4815 2.00000 10 -23.4719 2.00000 11 -23.4121 2.00000 12 -23.4088 2.00000 13 -23.1110 2.00000 14 -23.1055 2.00000 15 -23.0523 2.00000 16 -23.0474 2.00000 17 -20.0321 2.00000 18 -20.0045 2.00000 19 -19.9557 2.00000 20 -19.9228 2.00000 21 -19.7925 2.00000 22 -19.7713 2.00000 23 -19.7346 2.00000 24 -19.7317 2.00000 25 -19.6896 2.00000 26 -19.6634 2.00000 27 -19.6266 2.00000 28 -19.6237 2.00000 29 -19.5651 2.00000 30 -19.5597 2.00000 31 -19.5452 2.00000 32 -19.5347 2.00000 33 -19.5317 2.00000 34 -19.4999 2.00000 35 -19.4955 2.00000 36 -19.4888 2.00000 37 -19.3170 2.00000 38 -19.2865 2.00000 39 -19.2403 2.00000 40 -19.2384 2.00000 41 -19.2296 2.00000 42 -19.2225 2.00000 43 -19.1919 2.00000 44 -19.1882 2.00000 45 -19.1842 2.00000 46 -19.1774 2.00000 47 -19.1236 2.00000 48 -19.1170 2.00000 49 -19.0929 2.00000 50 -19.0586 2.00000 51 -18.9561 2.00000 52 -18.9188 2.00000 53 -18.9153 2.00000 54 -18.9085 2.00000 55 -18.8713 2.00000 56 -18.8547 2.00000 57 -18.8542 2.00000 58 -18.8511 2.00000 59 -18.8107 2.00000 60 -18.7919 2.00000 61 -18.7554 2.00000 62 -18.7329 2.00000 63 -13.4417 2.00000 64 -13.4402 2.00000 65 -12.8794 2.00000 66 -12.8733 2.00000 67 -12.8268 2.00000 68 -12.8233 2.00000 69 -12.7364 2.00000 70 -12.7340 2.00000 71 -11.5164 2.00000 72 -11.5162 2.00000 73 -11.5094 2.00000 74 -11.5070 2.00000 75 -11.4778 2.00000 76 -11.4777 2.00000 77 -11.1808 2.00000 78 -11.1756 2.00000 79 -11.1548 2.00000 80 -11.1493 2.00000 81 -11.1484 2.00000 82 -11.1442 2.00000 83 -11.1247 2.00000 84 -11.1212 2.00000 85 -11.0957 2.00000 86 -11.0922 2.00000 87 -11.0671 2.00000 88 -11.0630 2.00000 89 -11.0434 2.00000 90 -11.0390 2.00000 91 -11.0372 2.00000 92 -11.0370 2.00000 93 -11.0274 2.00000 94 -11.0255 2.00000 95 -9.4942 2.00000 96 -9.3167 2.00000 97 -9.2856 2.00000 98 -9.1100 2.00000 99 -9.0530 2.00000 100 -8.8118 2.00000 101 -8.8073 2.00000 102 -8.6612 2.00000 103 -8.1030 2.00000 104 -7.9556 2.00000 105 -7.8573 2.00000 106 -7.7201 2.00000 107 -7.6960 2.00000 108 -7.6881 2.00000 109 -7.6619 2.00000 110 -7.6285 2.00000 111 -7.5948 2.00000 112 -7.5242 2.00000 113 -7.4815 2.00000 114 -7.4680 2.00000 115 -7.4474 2.00000 116 -7.4329 2.00000 117 -7.4120 2.00000 118 -7.3450 2.00000 119 -7.3382 2.00000 120 -7.3065 2.00000 121 -7.2606 2.00000 122 -7.1889 2.00000 123 -7.1750 2.00000 124 -7.0723 2.00000 125 -7.0328 2.00000 126 -6.9764 2.00000 127 -6.9689 2.00000 128 -6.8539 2.00000 129 -6.7953 2.00000 130 -6.7423 2.00000 131 -6.6539 2.00000 132 -6.6522 2.00000 133 -6.6410 2.00000 134 -6.5971 2.00000 135 -6.5700 2.00000 136 -6.5298 2.00000 137 -6.3762 2.00000 138 -6.3759 2.00000 139 -6.3311 2.00000 140 -6.2442 2.00000 141 -6.2188 2.00000 142 -6.1939 2.00000 143 -6.0996 2.00000 144 -6.0895 2.00000 145 -5.9331 2.00000 146 -5.9323 2.00000 147 -5.7444 2.00000 148 -5.7020 2.00000 149 -5.3602 2.00000 150 -5.3207 2.00000 151 -5.1895 2.00000 152 -5.1698 2.00000 153 -4.9469 2.00000 154 -4.8684 2.00000 155 -4.8642 2.00000 156 -4.8469 2.00000 157 -4.7732 2.00000 158 -4.6971 2.00000 159 -4.6568 2.00000 160 -4.5989 2.00000 161 -4.5929 2.00000 162 -4.5513 2.00000 163 -4.4493 2.00000 164 -4.4413 2.00000 165 -4.3382 2.00000 166 -4.3052 2.00000 167 -4.1437 2.00000 168 -4.1291 2.00000 169 -3.8346 2.00000 170 -3.7570 2.00000 171 -3.7436 2.00000 172 -3.7168 2.00000 173 -3.6549 2.00000 174 -3.6132 2.00000 175 -3.5459 2.00000 176 -3.4993 2.00000 177 -3.4897 2.00000 178 -3.4519 2.00000 179 -3.4285 2.00000 180 -3.3651 2.00000 181 -3.2755 2.00000 182 -3.2733 2.00000 183 -3.2399 2.00000 184 -3.2293 2.00000 185 -3.2196 2.00000 186 -3.1967 2.00000 187 -3.1881 2.00000 188 -3.1511 2.00000 189 -3.1308 2.00000 190 -3.1026 2.00000 191 -3.0779 2.00000 192 -3.0013 2.00000 193 -2.9868 2.00000 194 -2.9823 2.00000 195 -2.9118 2.00000 196 -2.8674 2.00000 197 -2.8355 2.00000 198 -2.8274 2.00000 199 -2.8219 2.00000 200 -2.7581 2.00000 201 -2.7464 2.00000 202 -2.6938 2.00000 203 -2.5812 2.00000 204 -2.5660 2.00000 205 -2.5559 2.00000 206 -2.5244 2.00000 207 -2.5205 2.00000 208 -2.5009 2.00000 209 -2.4013 2.00000 210 -2.3797 2.00000 211 -2.3309 2.00000 212 -2.3081 2.00000 213 -2.2728 2.00000 214 -2.2478 2.00000 215 -2.2361 2.00000 216 -2.2328 2.00000 217 -2.1574 2.00000 218 -2.1312 2.00000 219 -2.0843 2.00000 220 -2.0188 2.00000 221 -1.9632 2.00000 222 -1.9579 2.00000 223 -1.9112 2.00000 224 -1.7770 2.00000 225 -1.7752 2.00000 226 -1.7527 2.00000 227 -1.7433 2.00000 228 -1.7069 2.00000 229 -1.5975 2.00000 230 -1.5851 2.00000 231 -1.5595 2.00000 232 -1.5482 2.00000 233 -1.5127 2.00000 234 -1.5006 2.00000 235 -1.4137 2.00000 236 -1.3922 2.00000 237 -1.3424 2.00000 238 -1.2879 2.00000 239 -1.2767 2.00000 240 -1.2381 2.00000 241 -1.2208 2.00000 242 -1.2030 2.00000 243 -1.2003 2.00000 244 -1.1985 2.00000 245 -1.1512 2.00000 246 -1.1039 2.00000 247 -1.1027 2.00000 248 -1.0774 2.00000 249 -1.0691 2.00000 250 -1.0597 2.00000 251 -1.0511 2.00000 252 -0.9841 2.00000 253 -0.9822 2.00000 254 -0.9618 2.00000 255 -0.9490 2.00000 256 -0.9287 2.00000 257 -0.9192 2.00000 258 -0.8929 2.00000 259 -0.8823 2.00000 260 -0.8723 2.00000 261 -0.8582 2.00000 262 -0.8578 2.00000 263 -0.8459 2.00000 264 -0.8289 2.00000 265 -0.8176 2.00000 266 -0.8136 2.00000 267 -0.7503 2.00000 268 -0.7308 2.00000 269 -0.7166 2.00000 270 -0.7084 2.00000 271 -0.6665 2.00000 272 -0.6563 2.00000 273 -0.6528 2.00000 274 -0.6464 2.00000 275 -0.5748 2.00000 276 -0.5573 2.00000 277 -0.5375 2.00000 278 -0.5322 2.00000 279 -0.3691 2.00000 280 -0.3518 2.00000 281 4.6471 0.00000 282 5.7745 0.00000 283 5.9954 0.00000 284 6.2795 0.00000 285 6.3897 0.00000 286 6.5883 0.00000 287 6.6190 0.00000 288 6.7139 0.00000 289 6.8787 0.00000 290 6.9207 0.00000 291 7.0793 0.00000 292 7.1366 0.00000 293 7.1406 0.00000 294 7.2159 0.00000 295 7.3150 0.00000 296 7.3171 0.00000 297 7.3715 0.00000 298 7.3998 0.00000 299 7.6157 0.00000 300 7.6655 0.00000 301 7.6678 0.00000 302 7.6932 0.00000 303 7.7723 0.00000 304 7.7753 0.00000 305 7.7878 0.00000 306 7.8104 0.00000 307 7.8229 0.00000 308 7.8956 0.00000 309 7.9321 0.00000 310 7.9838 0.00000 311 8.0159 0.00000 312 8.0173 0.00000 313 8.0191 0.00000 314 8.0757 0.00000 315 8.1307 0.00000 316 8.1376 0.00000 317 8.1445 0.00000 318 8.1756 0.00000 319 8.2064 0.00000 320 8.2649 0.00000 321 8.2711 0.00000 322 8.2817 0.00000 323 8.3331 0.00000 324 8.4243 0.00000 325 8.4282 0.00000 326 8.4334 0.00000 327 8.4673 0.00000 328 8.4958 0.00000 329 8.5209 0.00000 330 8.6065 0.00000 331 8.6653 0.00000 332 8.6741 0.00000 333 8.6856 0.00000 334 8.6897 0.00000 335 8.7446 0.00000 336 8.7637 0.00000 337 8.7945 0.00000 338 8.7967 0.00000 339 8.9262 0.00000 340 8.9315 0.00000 341 8.9342 0.00000 342 8.9512 0.00000 343 8.9799 0.00000 344 9.0025 0.00000 345 9.0365 0.00000 346 9.0572 0.00000 347 9.1162 0.00000 348 9.1621 0.00000 349 9.1725 0.00000 350 9.1988 0.00000 351 9.2256 0.00000 352 9.2604 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0041 2.00000 2 -28.0040 2.00000 3 -27.6402 2.00000 4 -27.6402 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5399 2.00000 8 -27.5399 2.00000 9 -23.4807 2.00000 10 -23.4727 2.00000 11 -23.4129 2.00000 12 -23.4080 2.00000 13 -23.1115 2.00000 14 -23.1050 2.00000 15 -23.0517 2.00000 16 -23.0480 2.00000 17 -20.0318 2.00000 18 -20.0048 2.00000 19 -19.9553 2.00000 20 -19.9235 2.00000 21 -19.7907 2.00000 22 -19.7707 2.00000 23 -19.7351 2.00000 24 -19.7335 2.00000 25 -19.6897 2.00000 26 -19.6618 2.00000 27 -19.6267 2.00000 28 -19.6263 2.00000 29 -19.5632 2.00000 30 -19.5613 2.00000 31 -19.5497 2.00000 32 -19.5335 2.00000 33 -19.5279 2.00000 34 -19.4996 2.00000 35 -19.4936 2.00000 36 -19.4908 2.00000 37 -19.3141 2.00000 38 -19.2891 2.00000 39 -19.2439 2.00000 40 -19.2343 2.00000 41 -19.2306 2.00000 42 -19.2252 2.00000 43 -19.1925 2.00000 44 -19.1887 2.00000 45 -19.1826 2.00000 46 -19.1758 2.00000 47 -19.1232 2.00000 48 -19.1179 2.00000 49 -19.0861 2.00000 50 -19.0641 2.00000 51 -18.9558 2.00000 52 -18.9188 2.00000 53 -18.9160 2.00000 54 -18.9087 2.00000 55 -18.8718 2.00000 56 -18.8540 2.00000 57 -18.8533 2.00000 58 -18.8513 2.00000 59 -18.8107 2.00000 60 -18.7918 2.00000 61 -18.7556 2.00000 62 -18.7330 2.00000 63 -13.4410 2.00000 64 -13.4409 2.00000 65 -12.8768 2.00000 66 -12.8761 2.00000 67 -12.8253 2.00000 68 -12.8247 2.00000 69 -12.7353 2.00000 70 -12.7348 2.00000 71 -11.5166 2.00000 72 -11.5162 2.00000 73 -11.5086 2.00000 74 -11.5077 2.00000 75 -11.4778 2.00000 76 -11.4777 2.00000 77 -11.1786 2.00000 78 -11.1784 2.00000 79 -11.1548 2.00000 80 -11.1546 2.00000 81 -11.1428 2.00000 82 -11.1427 2.00000 83 -11.1243 2.00000 84 -11.1240 2.00000 85 -11.0936 2.00000 86 -11.0936 2.00000 87 -11.0650 2.00000 88 -11.0650 2.00000 89 -11.0417 2.00000 90 -11.0413 2.00000 91 -11.0373 2.00000 92 -11.0371 2.00000 93 -11.0263 2.00000 94 -11.0263 2.00000 95 -9.4855 2.00000 96 -9.3367 2.00000 97 -9.2730 2.00000 98 -9.1386 2.00000 99 -9.0005 2.00000 100 -8.8631 2.00000 101 -8.7805 2.00000 102 -8.6636 2.00000 103 -8.0891 2.00000 104 -7.9802 2.00000 105 -7.8593 2.00000 106 -7.7078 2.00000 107 -7.6967 2.00000 108 -7.6861 2.00000 109 -7.6520 2.00000 110 -7.6448 2.00000 111 -7.5643 2.00000 112 -7.5538 2.00000 113 -7.4874 2.00000 114 -7.4494 2.00000 115 -7.4382 2.00000 116 -7.4298 2.00000 117 -7.3824 2.00000 118 -7.3739 2.00000 119 -7.3288 2.00000 120 -7.3200 2.00000 121 -7.2495 2.00000 122 -7.1903 2.00000 123 -7.1605 2.00000 124 -7.0941 2.00000 125 -7.0215 2.00000 126 -6.9923 2.00000 127 -6.9780 2.00000 128 -6.9372 2.00000 129 -6.7465 2.00000 130 -6.7167 2.00000 131 -6.6796 2.00000 132 -6.6499 2.00000 133 -6.6157 2.00000 134 -6.5742 2.00000 135 -6.5635 2.00000 136 -6.5277 2.00000 137 -6.4233 2.00000 138 -6.3484 2.00000 139 -6.3410 2.00000 140 -6.2362 2.00000 141 -6.2297 2.00000 142 -6.1953 2.00000 143 -6.0944 2.00000 144 -6.0918 2.00000 145 -5.9411 2.00000 146 -5.9227 2.00000 147 -5.7352 2.00000 148 -5.7113 2.00000 149 -5.3491 2.00000 150 -5.3273 2.00000 151 -5.2129 2.00000 152 -5.1660 2.00000 153 -4.9172 2.00000 154 -4.9012 2.00000 155 -4.8457 2.00000 156 -4.8044 2.00000 157 -4.7656 2.00000 158 -4.7364 2.00000 159 -4.6231 2.00000 160 -4.6075 2.00000 161 -4.5918 2.00000 162 -4.5765 2.00000 163 -4.4470 2.00000 164 -4.4374 2.00000 165 -4.3332 2.00000 166 -4.3294 2.00000 167 -4.1524 2.00000 168 -4.1240 2.00000 169 -3.8451 2.00000 170 -3.7709 2.00000 171 -3.7241 2.00000 172 -3.7123 2.00000 173 -3.6465 2.00000 174 -3.6203 2.00000 175 -3.5635 2.00000 176 -3.5270 2.00000 177 -3.4677 2.00000 178 -3.4604 2.00000 179 -3.4198 2.00000 180 -3.3843 2.00000 181 -3.2762 2.00000 182 -3.2468 2.00000 183 -3.2364 2.00000 184 -3.2232 2.00000 185 -3.1994 2.00000 186 -3.1840 2.00000 187 -3.1740 2.00000 188 -3.1715 2.00000 189 -3.1390 2.00000 190 -3.1007 2.00000 191 -3.0793 2.00000 192 -2.9984 2.00000 193 -2.9918 2.00000 194 -2.9626 2.00000 195 -2.9298 2.00000 196 -2.8884 2.00000 197 -2.8752 2.00000 198 -2.8245 2.00000 199 -2.7965 2.00000 200 -2.7385 2.00000 201 -2.7186 2.00000 202 -2.7066 2.00000 203 -2.5713 2.00000 204 -2.5600 2.00000 205 -2.5461 2.00000 206 -2.5319 2.00000 207 -2.5226 2.00000 208 -2.5066 2.00000 209 -2.4129 2.00000 210 -2.3748 2.00000 211 -2.3178 2.00000 212 -2.3158 2.00000 213 -2.2719 2.00000 214 -2.2585 2.00000 215 -2.2196 2.00000 216 -2.2156 2.00000 217 -2.1622 2.00000 218 -2.1386 2.00000 219 -2.1228 2.00000 220 -2.0045 2.00000 221 -1.9722 2.00000 222 -1.9525 2.00000 223 -1.9001 2.00000 224 -1.7870 2.00000 225 -1.7830 2.00000 226 -1.7485 2.00000 227 -1.7335 2.00000 228 -1.7229 2.00000 229 -1.5937 2.00000 230 -1.5907 2.00000 231 -1.5447 2.00000 232 -1.5402 2.00000 233 -1.5231 2.00000 234 -1.4697 2.00000 235 -1.4154 2.00000 236 -1.4056 2.00000 237 -1.3425 2.00000 238 -1.2943 2.00000 239 -1.2840 2.00000 240 -1.2296 2.00000 241 -1.2290 2.00000 242 -1.2055 2.00000 243 -1.1937 2.00000 244 -1.1787 2.00000 245 -1.1489 2.00000 246 -1.1228 2.00000 247 -1.1046 2.00000 248 -1.1004 2.00000 249 -1.0658 2.00000 250 -1.0382 2.00000 251 -1.0273 2.00000 252 -1.0208 2.00000 253 -0.9932 2.00000 254 -0.9672 2.00000 255 -0.9429 2.00000 256 -0.9297 2.00000 257 -0.9256 2.00000 258 -0.9012 2.00000 259 -0.8997 2.00000 260 -0.8727 2.00000 261 -0.8690 2.00000 262 -0.8266 2.00000 263 -0.8242 2.00000 264 -0.8072 2.00000 265 -0.7975 2.00000 266 -0.7861 2.00000 267 -0.7750 2.00000 268 -0.7364 2.00000 269 -0.7265 2.00000 270 -0.7225 2.00000 271 -0.6821 2.00000 272 -0.6568 2.00000 273 -0.6563 2.00000 274 -0.6464 2.00000 275 -0.5780 2.00000 276 -0.5666 2.00000 277 -0.5617 2.00000 278 -0.4758 2.00000 279 -0.3779 2.00000 280 -0.3650 2.00000 281 4.9943 0.00000 282 5.1735 0.00000 283 6.0976 0.00000 284 6.1772 0.00000 285 6.4106 0.00000 286 6.5885 0.00000 287 6.6356 0.00000 288 6.7831 0.00000 289 6.9294 0.00000 290 7.0467 0.00000 291 7.1026 0.00000 292 7.1954 0.00000 293 7.2732 0.00000 294 7.2859 0.00000 295 7.3149 0.00000 296 7.3649 0.00000 297 7.3858 0.00000 298 7.4858 0.00000 299 7.5558 0.00000 300 7.5608 0.00000 301 7.6242 0.00000 302 7.6337 0.00000 303 7.7118 0.00000 304 7.7644 0.00000 305 7.7701 0.00000 306 7.8054 0.00000 307 7.8811 0.00000 308 7.9069 0.00000 309 7.9088 0.00000 310 7.9431 0.00000 311 7.9673 0.00000 312 7.9964 0.00000 313 8.0273 0.00000 314 8.0407 0.00000 315 8.0861 0.00000 316 8.0916 0.00000 317 8.1363 0.00000 318 8.1951 0.00000 319 8.2140 0.00000 320 8.2506 0.00000 321 8.2999 0.00000 322 8.3073 0.00000 323 8.3542 0.00000 324 8.3903 0.00000 325 8.4424 0.00000 326 8.4500 0.00000 327 8.4810 0.00000 328 8.4857 0.00000 329 8.5215 0.00000 330 8.5408 0.00000 331 8.5819 0.00000 332 8.6395 0.00000 333 8.6510 0.00000 334 8.7179 0.00000 335 8.7293 0.00000 336 8.8042 0.00000 337 8.8087 0.00000 338 8.8425 0.00000 339 8.8697 0.00000 340 8.9390 0.00000 341 8.9502 0.00000 342 8.9766 0.00000 343 8.9800 0.00000 344 9.0072 0.00000 345 9.0276 0.00000 346 9.0336 0.00000 347 9.1340 0.00000 348 9.1726 0.00000 349 9.1945 0.00000 350 9.2058 0.00000 351 9.2202 0.00000 352 9.2657 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0041 2.00000 2 -28.0041 2.00000 3 -27.6402 2.00000 4 -27.6402 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5400 2.00000 8 -27.5399 2.00000 9 -23.4799 2.00000 10 -23.4735 2.00000 11 -23.4138 2.00000 12 -23.4072 2.00000 13 -23.1121 2.00000 14 -23.1044 2.00000 15 -23.0512 2.00000 16 -23.0486 2.00000 17 -20.0325 2.00000 18 -20.0041 2.00000 19 -19.9555 2.00000 20 -19.9233 2.00000 21 -19.7890 2.00000 22 -19.7708 2.00000 23 -19.7367 2.00000 24 -19.7339 2.00000 25 -19.6901 2.00000 26 -19.6603 2.00000 27 -19.6285 2.00000 28 -19.6271 2.00000 29 -19.5628 2.00000 30 -19.5602 2.00000 31 -19.5544 2.00000 32 -19.5330 2.00000 33 -19.5230 2.00000 34 -19.5025 2.00000 35 -19.4942 2.00000 36 -19.4890 2.00000 37 -19.3100 2.00000 38 -19.2916 2.00000 39 -19.2492 2.00000 40 -19.2343 2.00000 41 -19.2278 2.00000 42 -19.2270 2.00000 43 -19.1951 2.00000 44 -19.1846 2.00000 45 -19.1822 2.00000 46 -19.1763 2.00000 47 -19.1283 2.00000 48 -19.1096 2.00000 49 -19.0818 2.00000 50 -19.0707 2.00000 51 -18.9560 2.00000 52 -18.9180 2.00000 53 -18.9164 2.00000 54 -18.9096 2.00000 55 -18.8724 2.00000 56 -18.8529 2.00000 57 -18.8527 2.00000 58 -18.8521 2.00000 59 -18.8107 2.00000 60 -18.7918 2.00000 61 -18.7558 2.00000 62 -18.7331 2.00000 63 -13.4417 2.00000 64 -13.4402 2.00000 65 -12.8792 2.00000 66 -12.8738 2.00000 67 -12.8260 2.00000 68 -12.8236 2.00000 69 -12.7368 2.00000 70 -12.7334 2.00000 71 -11.5170 2.00000 72 -11.5160 2.00000 73 -11.5085 2.00000 74 -11.5079 2.00000 75 -11.4779 2.00000 76 -11.4776 2.00000 77 -11.1805 2.00000 78 -11.1759 2.00000 79 -11.1543 2.00000 80 -11.1503 2.00000 81 -11.1491 2.00000 82 -11.1436 2.00000 83 -11.1255 2.00000 84 -11.1206 2.00000 85 -11.0953 2.00000 86 -11.0932 2.00000 87 -11.0674 2.00000 88 -11.0627 2.00000 89 -11.0439 2.00000 90 -11.0384 2.00000 91 -11.0380 2.00000 92 -11.0365 2.00000 93 -11.0274 2.00000 94 -11.0255 2.00000 95 -9.4935 2.00000 96 -9.3112 2.00000 97 -9.2769 2.00000 98 -9.1255 2.00000 99 -9.0250 2.00000 100 -8.8506 2.00000 101 -8.8428 2.00000 102 -8.6092 2.00000 103 -8.0946 2.00000 104 -7.9685 2.00000 105 -7.8646 2.00000 106 -7.7384 2.00000 107 -7.6918 2.00000 108 -7.6849 2.00000 109 -7.6521 2.00000 110 -7.6293 2.00000 111 -7.6154 2.00000 112 -7.4956 2.00000 113 -7.4682 2.00000 114 -7.4546 2.00000 115 -7.4348 2.00000 116 -7.4282 2.00000 117 -7.4010 2.00000 118 -7.3566 2.00000 119 -7.3249 2.00000 120 -7.3072 2.00000 121 -7.2486 2.00000 122 -7.2210 2.00000 123 -7.1984 2.00000 124 -7.0938 2.00000 125 -7.0265 2.00000 126 -6.9786 2.00000 127 -6.9571 2.00000 128 -6.8921 2.00000 129 -6.8242 2.00000 130 -6.7491 2.00000 131 -6.6421 2.00000 132 -6.6333 2.00000 133 -6.6140 2.00000 134 -6.5656 2.00000 135 -6.5438 2.00000 136 -6.5416 2.00000 137 -6.4208 2.00000 138 -6.3705 2.00000 139 -6.3385 2.00000 140 -6.2334 2.00000 141 -6.2272 2.00000 142 -6.1887 2.00000 143 -6.1036 2.00000 144 -6.0858 2.00000 145 -5.9513 2.00000 146 -5.9107 2.00000 147 -5.7262 2.00000 148 -5.7204 2.00000 149 -5.3768 2.00000 150 -5.2799 2.00000 151 -5.2367 2.00000 152 -5.1627 2.00000 153 -4.9461 2.00000 154 -4.8958 2.00000 155 -4.8101 2.00000 156 -4.7998 2.00000 157 -4.7814 2.00000 158 -4.6889 2.00000 159 -4.6723 2.00000 160 -4.5864 2.00000 161 -4.5856 2.00000 162 -4.5795 2.00000 163 -4.5172 2.00000 164 -4.3767 2.00000 165 -4.3471 2.00000 166 -4.3360 2.00000 167 -4.1574 2.00000 168 -4.1189 2.00000 169 -3.8601 2.00000 170 -3.7470 2.00000 171 -3.7440 2.00000 172 -3.7048 2.00000 173 -3.6511 2.00000 174 -3.6388 2.00000 175 -3.5307 2.00000 176 -3.5123 2.00000 177 -3.4966 2.00000 178 -3.4340 2.00000 179 -3.4146 2.00000 180 -3.4044 2.00000 181 -3.2937 2.00000 182 -3.2709 2.00000 183 -3.2397 2.00000 184 -3.2196 2.00000 185 -3.1970 2.00000 186 -3.1766 2.00000 187 -3.1755 2.00000 188 -3.1617 2.00000 189 -3.1070 2.00000 190 -3.1003 2.00000 191 -3.0871 2.00000 192 -3.0242 2.00000 193 -3.0076 2.00000 194 -2.9493 2.00000 195 -2.9139 2.00000 196 -2.8829 2.00000 197 -2.8570 2.00000 198 -2.8127 2.00000 199 -2.7933 2.00000 200 -2.7392 2.00000 201 -2.7313 2.00000 202 -2.6858 2.00000 203 -2.5830 2.00000 204 -2.5686 2.00000 205 -2.5527 2.00000 206 -2.5399 2.00000 207 -2.5202 2.00000 208 -2.4886 2.00000 209 -2.4252 2.00000 210 -2.3728 2.00000 211 -2.3350 2.00000 212 -2.2848 2.00000 213 -2.2749 2.00000 214 -2.2749 2.00000 215 -2.2096 2.00000 216 -2.2039 2.00000 217 -2.2021 2.00000 218 -2.1141 2.00000 219 -2.0759 2.00000 220 -2.0317 2.00000 221 -1.9620 2.00000 222 -1.9588 2.00000 223 -1.9139 2.00000 224 -1.7985 2.00000 225 -1.7766 2.00000 226 -1.7703 2.00000 227 -1.7481 2.00000 228 -1.7090 2.00000 229 -1.5996 2.00000 230 -1.5749 2.00000 231 -1.5496 2.00000 232 -1.5291 2.00000 233 -1.5284 2.00000 234 -1.4630 2.00000 235 -1.4133 2.00000 236 -1.4004 2.00000 237 -1.3544 2.00000 238 -1.2900 2.00000 239 -1.2764 2.00000 240 -1.2636 2.00000 241 -1.2387 2.00000 242 -1.2063 2.00000 243 -1.1873 2.00000 244 -1.1858 2.00000 245 -1.1448 2.00000 246 -1.1318 2.00000 247 -1.0877 2.00000 248 -1.0832 2.00000 249 -1.0733 2.00000 250 -1.0514 2.00000 251 -1.0264 2.00000 252 -1.0080 2.00000 253 -0.9714 2.00000 254 -0.9680 2.00000 255 -0.9463 2.00000 256 -0.9178 2.00000 257 -0.9171 2.00000 258 -0.9040 2.00000 259 -0.9019 2.00000 260 -0.8940 2.00000 261 -0.8773 2.00000 262 -0.8413 2.00000 263 -0.8382 2.00000 264 -0.8118 2.00000 265 -0.7985 2.00000 266 -0.7752 2.00000 267 -0.7739 2.00000 268 -0.7235 2.00000 269 -0.7101 2.00000 270 -0.7007 2.00000 271 -0.6902 2.00000 272 -0.6753 2.00000 273 -0.6544 2.00000 274 -0.6484 2.00000 275 -0.5883 2.00000 276 -0.5654 2.00000 277 -0.5615 2.00000 278 -0.4868 2.00000 279 -0.3738 2.00000 280 -0.3550 2.00000 281 5.1740 0.00000 282 5.3926 0.00000 283 5.4405 0.00000 284 5.9741 0.00000 285 6.5283 0.00000 286 6.6584 0.00000 287 6.8635 0.00000 288 6.9391 0.00000 289 6.9500 0.00000 290 7.1061 0.00000 291 7.1203 0.00000 292 7.1371 0.00000 293 7.2595 0.00000 294 7.3456 0.00000 295 7.3615 0.00000 296 7.3821 0.00000 297 7.4029 0.00000 298 7.4533 0.00000 299 7.4565 0.00000 300 7.5396 0.00000 301 7.5617 0.00000 302 7.7268 0.00000 303 7.7497 0.00000 304 7.7557 0.00000 305 7.7740 0.00000 306 7.8210 0.00000 307 7.8365 0.00000 308 7.9074 0.00000 309 7.9231 0.00000 310 7.9411 0.00000 311 7.9644 0.00000 312 7.9756 0.00000 313 8.0319 0.00000 314 8.0501 0.00000 315 8.0669 0.00000 316 8.0835 0.00000 317 8.1371 0.00000 318 8.1539 0.00000 319 8.1797 0.00000 320 8.2389 0.00000 321 8.2454 0.00000 322 8.2516 0.00000 323 8.3943 0.00000 324 8.4203 0.00000 325 8.4340 0.00000 326 8.4476 0.00000 327 8.4860 0.00000 328 8.4908 0.00000 329 8.5792 0.00000 330 8.5852 0.00000 331 8.6249 0.00000 332 8.6681 0.00000 333 8.6904 0.00000 334 8.7469 0.00000 335 8.7543 0.00000 336 8.7891 0.00000 337 8.7949 0.00000 338 8.8094 0.00000 339 8.8214 0.00000 340 8.8384 0.00000 341 8.8956 0.00000 342 8.8981 0.00000 343 8.9197 0.00000 344 9.0412 0.00000 345 9.0504 0.00000 346 9.0509 0.00000 347 9.0580 0.00000 348 9.0906 0.00000 349 9.1273 0.00000 350 9.2228 0.00000 351 9.2315 0.00000 352 9.2398 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0041 2.00000 2 -28.0040 2.00000 3 -27.6402 2.00000 4 -27.6401 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5400 2.00000 8 -27.5399 2.00000 9 -23.4812 2.00000 10 -23.4716 2.00000 11 -23.4119 2.00000 12 -23.4087 2.00000 13 -23.1113 2.00000 14 -23.1058 2.00000 15 -23.0523 2.00000 16 -23.0476 2.00000 17 -20.0392 2.00000 18 -20.0127 2.00000 19 -19.9491 2.00000 20 -19.9144 2.00000 21 -19.7870 2.00000 22 -19.7781 2.00000 23 -19.7323 2.00000 24 -19.7295 2.00000 25 -19.6838 2.00000 26 -19.6676 2.00000 27 -19.6267 2.00000 28 -19.6232 2.00000 29 -19.5644 2.00000 30 -19.5592 2.00000 31 -19.5535 2.00000 32 -19.5486 2.00000 33 -19.5276 2.00000 34 -19.4986 2.00000 35 -19.4912 2.00000 36 -19.4772 2.00000 37 -19.3133 2.00000 38 -19.2853 2.00000 39 -19.2400 2.00000 40 -19.2383 2.00000 41 -19.2285 2.00000 42 -19.2234 2.00000 43 -19.1940 2.00000 44 -19.1908 2.00000 45 -19.1835 2.00000 46 -19.1657 2.00000 47 -19.1187 2.00000 48 -19.1184 2.00000 49 -19.1005 2.00000 50 -19.0634 2.00000 51 -18.9553 2.00000 52 -18.9211 2.00000 53 -18.9166 2.00000 54 -18.9110 2.00000 55 -18.8714 2.00000 56 -18.8548 2.00000 57 -18.8545 2.00000 58 -18.8544 2.00000 59 -18.8100 2.00000 60 -18.7910 2.00000 61 -18.7553 2.00000 62 -18.7329 2.00000 63 -13.4441 2.00000 64 -13.4437 2.00000 65 -12.8813 2.00000 66 -12.8758 2.00000 67 -12.8167 2.00000 68 -12.8156 2.00000 69 -12.7370 2.00000 70 -12.7327 2.00000 71 -11.5174 2.00000 72 -11.5167 2.00000 73 -11.5094 2.00000 74 -11.5075 2.00000 75 -11.4809 2.00000 76 -11.4803 2.00000 77 -11.1813 2.00000 78 -11.1763 2.00000 79 -11.1553 2.00000 80 -11.1496 2.00000 81 -11.1482 2.00000 82 -11.1441 2.00000 83 -11.1262 2.00000 84 -11.1219 2.00000 85 -11.0956 2.00000 86 -11.0921 2.00000 87 -11.0674 2.00000 88 -11.0628 2.00000 89 -11.0424 2.00000 90 -11.0392 2.00000 91 -11.0387 2.00000 92 -11.0371 2.00000 93 -11.0277 2.00000 94 -11.0251 2.00000 95 -9.4568 2.00000 96 -9.2652 2.00000 97 -9.2447 2.00000 98 -9.0816 2.00000 99 -9.0613 2.00000 100 -8.8787 2.00000 101 -8.8766 2.00000 102 -8.7188 2.00000 103 -8.0669 2.00000 104 -7.9971 2.00000 105 -7.9161 2.00000 106 -7.7169 2.00000 107 -7.7109 2.00000 108 -7.6835 2.00000 109 -7.6589 2.00000 110 -7.6250 2.00000 111 -7.5995 2.00000 112 -7.5136 2.00000 113 -7.4950 2.00000 114 -7.4630 2.00000 115 -7.4407 2.00000 116 -7.4266 2.00000 117 -7.4001 2.00000 118 -7.3372 2.00000 119 -7.3151 2.00000 120 -7.2954 2.00000 121 -7.2931 2.00000 122 -7.1969 2.00000 123 -7.1491 2.00000 124 -7.0878 2.00000 125 -7.0439 2.00000 126 -6.9408 2.00000 127 -6.9157 2.00000 128 -6.9041 2.00000 129 -6.7490 2.00000 130 -6.7297 2.00000 131 -6.6763 2.00000 132 -6.6504 2.00000 133 -6.5935 2.00000 134 -6.5898 2.00000 135 -6.5607 2.00000 136 -6.5150 2.00000 137 -6.4051 2.00000 138 -6.3459 2.00000 139 -6.2798 2.00000 140 -6.2788 2.00000 141 -6.2677 2.00000 142 -6.1641 2.00000 143 -6.1353 2.00000 144 -6.1283 2.00000 145 -5.9417 2.00000 146 -5.9226 2.00000 147 -5.7415 2.00000 148 -5.6985 2.00000 149 -5.3670 2.00000 150 -5.2922 2.00000 151 -5.1709 2.00000 152 -5.1451 2.00000 153 -4.9814 2.00000 154 -4.8824 2.00000 155 -4.8476 2.00000 156 -4.8159 2.00000 157 -4.7960 2.00000 158 -4.6751 2.00000 159 -4.6728 2.00000 160 -4.6251 2.00000 161 -4.5979 2.00000 162 -4.5809 2.00000 163 -4.4763 2.00000 164 -4.3718 2.00000 165 -4.3138 2.00000 166 -4.2751 2.00000 167 -4.2347 2.00000 168 -4.2066 2.00000 169 -3.8216 2.00000 170 -3.8150 2.00000 171 -3.7782 2.00000 172 -3.6740 2.00000 173 -3.6105 2.00000 174 -3.5803 2.00000 175 -3.5194 2.00000 176 -3.4773 2.00000 177 -3.4013 2.00000 178 -3.3699 2.00000 179 -3.3610 2.00000 180 -3.3064 2.00000 181 -3.2912 2.00000 182 -3.2763 2.00000 183 -3.2167 2.00000 184 -3.2012 2.00000 185 -3.1980 2.00000 186 -3.1967 2.00000 187 -3.1528 2.00000 188 -3.1525 2.00000 189 -3.1374 2.00000 190 -3.1228 2.00000 191 -3.0764 2.00000 192 -3.0522 2.00000 193 -3.0449 2.00000 194 -2.9799 2.00000 195 -2.9408 2.00000 196 -2.9235 2.00000 197 -2.8924 2.00000 198 -2.8706 2.00000 199 -2.8114 2.00000 200 -2.7721 2.00000 201 -2.7477 2.00000 202 -2.6700 2.00000 203 -2.6251 2.00000 204 -2.6082 2.00000 205 -2.6069 2.00000 206 -2.5986 2.00000 207 -2.5324 2.00000 208 -2.5172 2.00000 209 -2.3970 2.00000 210 -2.3851 2.00000 211 -2.3343 2.00000 212 -2.3287 2.00000 213 -2.2462 2.00000 214 -2.2445 2.00000 215 -2.2086 2.00000 216 -2.1928 2.00000 217 -2.1524 2.00000 218 -2.0403 2.00000 219 -2.0135 2.00000 220 -2.0102 2.00000 221 -1.9603 2.00000 222 -1.9529 2.00000 223 -1.8699 2.00000 224 -1.7869 2.00000 225 -1.7599 2.00000 226 -1.7555 2.00000 227 -1.7517 2.00000 228 -1.7465 2.00000 229 -1.5680 2.00000 230 -1.5643 2.00000 231 -1.5461 2.00000 232 -1.5457 2.00000 233 -1.5218 2.00000 234 -1.4895 2.00000 235 -1.4363 2.00000 236 -1.4137 2.00000 237 -1.3433 2.00000 238 -1.3162 2.00000 239 -1.2841 2.00000 240 -1.2386 2.00000 241 -1.2104 2.00000 242 -1.1997 2.00000 243 -1.1919 2.00000 244 -1.1867 2.00000 245 -1.1547 2.00000 246 -1.1274 2.00000 247 -1.0903 2.00000 248 -1.0779 2.00000 249 -1.0617 2.00000 250 -1.0429 2.00000 251 -1.0096 2.00000 252 -1.0084 2.00000 253 -0.9824 2.00000 254 -0.9493 2.00000 255 -0.9412 2.00000 256 -0.9385 2.00000 257 -0.9201 2.00000 258 -0.9187 2.00000 259 -0.9038 2.00000 260 -0.9025 2.00000 261 -0.8671 2.00000 262 -0.8667 2.00000 263 -0.8531 2.00000 264 -0.8334 2.00000 265 -0.8165 2.00000 266 -0.7946 2.00000 267 -0.7563 2.00000 268 -0.7519 2.00000 269 -0.7367 2.00000 270 -0.7349 2.00000 271 -0.7304 2.00000 272 -0.6643 2.00000 273 -0.6493 2.00000 274 -0.6469 2.00000 275 -0.5768 2.00000 276 -0.5584 2.00000 277 -0.5553 2.00000 278 -0.5263 2.00000 279 -0.3724 2.00000 280 -0.3444 2.00000 281 5.2097 0.00000 282 5.4603 0.00000 283 6.2110 0.00000 284 6.2210 0.00000 285 6.3501 0.00000 286 6.4271 0.00000 287 6.5573 0.00000 288 6.7670 0.00000 289 6.7945 0.00000 290 6.8742 0.00000 291 7.0249 0.00000 292 7.0638 0.00000 293 7.1243 0.00000 294 7.1338 0.00000 295 7.2614 0.00000 296 7.3143 0.00000 297 7.3287 0.00000 298 7.3538 0.00000 299 7.3732 0.00000 300 7.6053 0.00000 301 7.6134 0.00000 302 7.6311 0.00000 303 7.7328 0.00000 304 7.7614 0.00000 305 7.7810 0.00000 306 7.8336 0.00000 307 7.8701 0.00000 308 7.9320 0.00000 309 7.9568 0.00000 310 8.0343 0.00000 311 8.0379 0.00000 312 8.0581 0.00000 313 8.0802 0.00000 314 8.0825 0.00000 315 8.1136 0.00000 316 8.1624 0.00000 317 8.2249 0.00000 318 8.2410 0.00000 319 8.2486 0.00000 320 8.2835 0.00000 321 8.3270 0.00000 322 8.3773 0.00000 323 8.3970 0.00000 324 8.4044 0.00000 325 8.4994 0.00000 326 8.5278 0.00000 327 8.5289 0.00000 328 8.5368 0.00000 329 8.5455 0.00000 330 8.5695 0.00000 331 8.5959 0.00000 332 8.7438 0.00000 333 8.7578 0.00000 334 8.7604 0.00000 335 8.7934 0.00000 336 8.7949 0.00000 337 8.8303 0.00000 338 8.8747 0.00000 339 8.8811 0.00000 340 8.9045 0.00000 341 8.9171 0.00000 342 8.9295 0.00000 343 8.9864 0.00000 344 8.9971 0.00000 345 9.0621 0.00000 346 9.0899 0.00000 347 9.0958 0.00000 348 9.1247 0.00000 349 9.1297 0.00000 350 9.1381 0.00000 351 9.2369 0.00000 352 9.2756 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0041 2.00000 2 -28.0041 2.00000 3 -27.6402 2.00000 4 -27.6402 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5399 2.00000 8 -27.5399 2.00000 9 -23.4804 2.00000 10 -23.4725 2.00000 11 -23.4129 2.00000 12 -23.4079 2.00000 13 -23.1118 2.00000 14 -23.1053 2.00000 15 -23.0518 2.00000 16 -23.0482 2.00000 17 -20.0390 2.00000 18 -20.0131 2.00000 19 -19.9491 2.00000 20 -19.9150 2.00000 21 -19.7852 2.00000 22 -19.7773 2.00000 23 -19.7329 2.00000 24 -19.7322 2.00000 25 -19.6825 2.00000 26 -19.6682 2.00000 27 -19.6264 2.00000 28 -19.6249 2.00000 29 -19.5635 2.00000 30 -19.5618 2.00000 31 -19.5562 2.00000 32 -19.5445 2.00000 33 -19.5271 2.00000 34 -19.4966 2.00000 35 -19.4950 2.00000 36 -19.4758 2.00000 37 -19.3097 2.00000 38 -19.2887 2.00000 39 -19.2438 2.00000 40 -19.2336 2.00000 41 -19.2295 2.00000 42 -19.2256 2.00000 43 -19.1941 2.00000 44 -19.1908 2.00000 45 -19.1825 2.00000 46 -19.1670 2.00000 47 -19.1236 2.00000 48 -19.1134 2.00000 49 -19.0930 2.00000 50 -19.0688 2.00000 51 -18.9566 2.00000 52 -18.9212 2.00000 53 -18.9158 2.00000 54 -18.9113 2.00000 55 -18.8720 2.00000 56 -18.8554 2.00000 57 -18.8545 2.00000 58 -18.8529 2.00000 59 -18.8101 2.00000 60 -18.7912 2.00000 61 -18.7554 2.00000 62 -18.7330 2.00000 63 -13.4441 2.00000 64 -13.4437 2.00000 65 -12.8788 2.00000 66 -12.8784 2.00000 67 -12.8164 2.00000 68 -12.8158 2.00000 69 -12.7348 2.00000 70 -12.7346 2.00000 71 -11.5174 2.00000 72 -11.5170 2.00000 73 -11.5088 2.00000 74 -11.5080 2.00000 75 -11.4807 2.00000 76 -11.4804 2.00000 77 -11.1791 2.00000 78 -11.1790 2.00000 79 -11.1549 2.00000 80 -11.1545 2.00000 81 -11.1429 2.00000 82 -11.1428 2.00000 83 -11.1256 2.00000 84 -11.1252 2.00000 85 -11.0935 2.00000 86 -11.0935 2.00000 87 -11.0651 2.00000 88 -11.0650 2.00000 89 -11.0410 2.00000 90 -11.0408 2.00000 91 -11.0382 2.00000 92 -11.0380 2.00000 93 -11.0263 2.00000 94 -11.0262 2.00000 95 -9.4569 2.00000 96 -9.2646 2.00000 97 -9.2430 2.00000 98 -9.0780 2.00000 99 -9.0602 2.00000 100 -8.8896 2.00000 101 -8.8765 2.00000 102 -8.7149 2.00000 103 -8.0642 2.00000 104 -8.0005 2.00000 105 -7.9142 2.00000 106 -7.7225 2.00000 107 -7.7195 2.00000 108 -7.6692 2.00000 109 -7.6557 2.00000 110 -7.6221 2.00000 111 -7.5755 2.00000 112 -7.5697 2.00000 113 -7.5176 2.00000 114 -7.4487 2.00000 115 -7.4291 2.00000 116 -7.3950 2.00000 117 -7.3801 2.00000 118 -7.3636 2.00000 119 -7.3105 2.00000 120 -7.2941 2.00000 121 -7.2808 2.00000 122 -7.2002 2.00000 123 -7.1614 2.00000 124 -7.0821 2.00000 125 -7.0669 2.00000 126 -6.9322 2.00000 127 -6.9036 2.00000 128 -6.8958 2.00000 129 -6.7695 2.00000 130 -6.7329 2.00000 131 -6.6839 2.00000 132 -6.6784 2.00000 133 -6.5872 2.00000 134 -6.5619 2.00000 135 -6.5511 2.00000 136 -6.5398 2.00000 137 -6.3867 2.00000 138 -6.3103 2.00000 139 -6.3050 2.00000 140 -6.2863 2.00000 141 -6.2630 2.00000 142 -6.1557 2.00000 143 -6.1522 2.00000 144 -6.1282 2.00000 145 -5.9370 2.00000 146 -5.9257 2.00000 147 -5.7289 2.00000 148 -5.7123 2.00000 149 -5.3418 2.00000 150 -5.3015 2.00000 151 -5.1745 2.00000 152 -5.1690 2.00000 153 -4.9380 2.00000 154 -4.9361 2.00000 155 -4.8245 2.00000 156 -4.8001 2.00000 157 -4.7690 2.00000 158 -4.7379 2.00000 159 -4.6366 2.00000 160 -4.6147 2.00000 161 -4.6140 2.00000 162 -4.5866 2.00000 163 -4.4366 2.00000 164 -4.4261 2.00000 165 -4.3123 2.00000 166 -4.2822 2.00000 167 -4.2400 2.00000 168 -4.2005 2.00000 169 -3.8253 2.00000 170 -3.8201 2.00000 171 -3.7728 2.00000 172 -3.6619 2.00000 173 -3.6000 2.00000 174 -3.5962 2.00000 175 -3.5285 2.00000 176 -3.4639 2.00000 177 -3.3869 2.00000 178 -3.3598 2.00000 179 -3.3544 2.00000 180 -3.3362 2.00000 181 -3.3123 2.00000 182 -3.2583 2.00000 183 -3.2320 2.00000 184 -3.2176 2.00000 185 -3.1961 2.00000 186 -3.1821 2.00000 187 -3.1704 2.00000 188 -3.1364 2.00000 189 -3.1227 2.00000 190 -3.1075 2.00000 191 -3.0755 2.00000 192 -3.0618 2.00000 193 -3.0388 2.00000 194 -2.9680 2.00000 195 -2.9376 2.00000 196 -2.9146 2.00000 197 -2.8786 2.00000 198 -2.8658 2.00000 199 -2.7851 2.00000 200 -2.7792 2.00000 201 -2.7457 2.00000 202 -2.7386 2.00000 203 -2.6294 2.00000 204 -2.6248 2.00000 205 -2.6023 2.00000 206 -2.5799 2.00000 207 -2.5339 2.00000 208 -2.5230 2.00000 209 -2.3896 2.00000 210 -2.3564 2.00000 211 -2.3356 2.00000 212 -2.3240 2.00000 213 -2.2603 2.00000 214 -2.2529 2.00000 215 -2.1924 2.00000 216 -2.1850 2.00000 217 -2.1707 2.00000 218 -2.0559 2.00000 219 -2.0423 2.00000 220 -1.9744 2.00000 221 -1.9620 2.00000 222 -1.9523 2.00000 223 -1.8766 2.00000 224 -1.7773 2.00000 225 -1.7758 2.00000 226 -1.7670 2.00000 227 -1.7584 2.00000 228 -1.7446 2.00000 229 -1.5737 2.00000 230 -1.5574 2.00000 231 -1.5515 2.00000 232 -1.5408 2.00000 233 -1.4966 2.00000 234 -1.4827 2.00000 235 -1.4410 2.00000 236 -1.4066 2.00000 237 -1.3475 2.00000 238 -1.3266 2.00000 239 -1.2831 2.00000 240 -1.2337 2.00000 241 -1.2130 2.00000 242 -1.2009 2.00000 243 -1.1918 2.00000 244 -1.1867 2.00000 245 -1.1424 2.00000 246 -1.1333 2.00000 247 -1.1103 2.00000 248 -1.0667 2.00000 249 -1.0655 2.00000 250 -1.0356 2.00000 251 -1.0118 2.00000 252 -0.9985 2.00000 253 -0.9933 2.00000 254 -0.9865 2.00000 255 -0.9475 2.00000 256 -0.9436 2.00000 257 -0.9174 2.00000 258 -0.9056 2.00000 259 -0.9031 2.00000 260 -0.8874 2.00000 261 -0.8586 2.00000 262 -0.8493 2.00000 263 -0.8292 2.00000 264 -0.8191 2.00000 265 -0.8063 2.00000 266 -0.7979 2.00000 267 -0.7883 2.00000 268 -0.7560 2.00000 269 -0.7333 2.00000 270 -0.7287 2.00000 271 -0.7242 2.00000 272 -0.6790 2.00000 273 -0.6577 2.00000 274 -0.6492 2.00000 275 -0.5932 2.00000 276 -0.5793 2.00000 277 -0.5658 2.00000 278 -0.4720 2.00000 279 -0.3737 2.00000 280 -0.3631 2.00000 281 5.3777 0.00000 282 5.6894 0.00000 283 5.7940 0.00000 284 5.8679 0.00000 285 6.4051 0.00000 286 6.4706 0.00000 287 6.6041 0.00000 288 6.7371 0.00000 289 6.7525 0.00000 290 6.8994 0.00000 291 7.0938 0.00000 292 7.1002 0.00000 293 7.1555 0.00000 294 7.2691 0.00000 295 7.2877 0.00000 296 7.3703 0.00000 297 7.3737 0.00000 298 7.4637 0.00000 299 7.5067 0.00000 300 7.5160 0.00000 301 7.5863 0.00000 302 7.6514 0.00000 303 7.6545 0.00000 304 7.7946 0.00000 305 7.8274 0.00000 306 7.8370 0.00000 307 7.8777 0.00000 308 7.9136 0.00000 309 7.9197 0.00000 310 7.9534 0.00000 311 8.0252 0.00000 312 8.0278 0.00000 313 8.0645 0.00000 314 8.1103 0.00000 315 8.1251 0.00000 316 8.1576 0.00000 317 8.1960 0.00000 318 8.2005 0.00000 319 8.2536 0.00000 320 8.2580 0.00000 321 8.3706 0.00000 322 8.3752 0.00000 323 8.4055 0.00000 324 8.4174 0.00000 325 8.4614 0.00000 326 8.4670 0.00000 327 8.5076 0.00000 328 8.5157 0.00000 329 8.5437 0.00000 330 8.5744 0.00000 331 8.6253 0.00000 332 8.6329 0.00000 333 8.6886 0.00000 334 8.7020 0.00000 335 8.7653 0.00000 336 8.7857 0.00000 337 8.8152 0.00000 338 8.8172 0.00000 339 8.8508 0.00000 340 8.9307 0.00000 341 8.9448 0.00000 342 8.9912 0.00000 343 9.0393 0.00000 344 9.0394 0.00000 345 9.0898 0.00000 346 9.1026 0.00000 347 9.1526 0.00000 348 9.1579 0.00000 349 9.1696 0.00000 350 9.1789 0.00000 351 9.1974 0.00000 352 9.2751 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0041 2.00000 2 -28.0041 2.00000 3 -27.6402 2.00000 4 -27.6402 2.00000 5 -27.5463 2.00000 6 -27.5463 2.00000 7 -27.5400 2.00000 8 -27.5399 2.00000 9 -23.4796 2.00000 10 -23.4732 2.00000 11 -23.4137 2.00000 12 -23.4071 2.00000 13 -23.1124 2.00000 14 -23.1047 2.00000 15 -23.0513 2.00000 16 -23.0488 2.00000 17 -20.0397 2.00000 18 -20.0123 2.00000 19 -19.9494 2.00000 20 -19.9145 2.00000 21 -19.7835 2.00000 22 -19.7778 2.00000 23 -19.7357 2.00000 24 -19.7320 2.00000 25 -19.6803 2.00000 26 -19.6688 2.00000 27 -19.6268 2.00000 28 -19.6256 2.00000 29 -19.5630 2.00000 30 -19.5611 2.00000 31 -19.5598 2.00000 32 -19.5412 2.00000 33 -19.5271 2.00000 34 -19.4989 2.00000 35 -19.4950 2.00000 36 -19.4743 2.00000 37 -19.3055 2.00000 38 -19.2912 2.00000 39 -19.2491 2.00000 40 -19.2319 2.00000 41 -19.2278 2.00000 42 -19.2270 2.00000 43 -19.1967 2.00000 44 -19.1862 2.00000 45 -19.1828 2.00000 46 -19.1692 2.00000 47 -19.1275 2.00000 48 -19.1045 2.00000 49 -19.0902 2.00000 50 -19.0741 2.00000 51 -18.9559 2.00000 52 -18.9212 2.00000 53 -18.9168 2.00000 54 -18.9119 2.00000 55 -18.8727 2.00000 56 -18.8560 2.00000 57 -18.8529 2.00000 58 -18.8527 2.00000 59 -18.8100 2.00000 60 -18.7913 2.00000 61 -18.7555 2.00000 62 -18.7331 2.00000 63 -13.4445 2.00000 64 -13.4433 2.00000 65 -12.8809 2.00000 66 -12.8762 2.00000 67 -12.8175 2.00000 68 -12.8145 2.00000 69 -12.7370 2.00000 70 -12.7324 2.00000 71 -11.5174 2.00000 72 -11.5171 2.00000 73 -11.5102 2.00000 74 -11.5067 2.00000 75 -11.4807 2.00000 76 -11.4805 2.00000 77 -11.1812 2.00000 78 -11.1764 2.00000 79 -11.1549 2.00000 80 -11.1504 2.00000 81 -11.1488 2.00000 82 -11.1435 2.00000 83 -11.1272 2.00000 84 -11.1213 2.00000 85 -11.0952 2.00000 86 -11.0931 2.00000 87 -11.0677 2.00000 88 -11.0623 2.00000 89 -11.0427 2.00000 90 -11.0394 2.00000 91 -11.0388 2.00000 92 -11.0368 2.00000 93 -11.0277 2.00000 94 -11.0249 2.00000 95 -9.4569 2.00000 96 -9.2631 2.00000 97 -9.2406 2.00000 98 -9.0700 2.00000 99 -9.0661 2.00000 100 -8.8903 2.00000 101 -8.8858 2.00000 102 -8.7102 2.00000 103 -8.0675 2.00000 104 -7.9958 2.00000 105 -7.9131 2.00000 106 -7.7431 2.00000 107 -7.7069 2.00000 108 -7.6760 2.00000 109 -7.6515 2.00000 110 -7.6147 2.00000 111 -7.6138 2.00000 112 -7.5159 2.00000 113 -7.5029 2.00000 114 -7.4603 2.00000 115 -7.4391 2.00000 116 -7.4103 2.00000 117 -7.3912 2.00000 118 -7.3260 2.00000 119 -7.3073 2.00000 120 -7.3055 2.00000 121 -7.2818 2.00000 122 -7.1874 2.00000 123 -7.1855 2.00000 124 -7.1039 2.00000 125 -7.0416 2.00000 126 -6.9213 2.00000 127 -6.9017 2.00000 128 -6.8883 2.00000 129 -6.7882 2.00000 130 -6.7560 2.00000 131 -6.6682 2.00000 132 -6.6355 2.00000 133 -6.6317 2.00000 134 -6.6235 2.00000 135 -6.5283 2.00000 136 -6.5061 2.00000 137 -6.3692 2.00000 138 -6.3114 2.00000 139 -6.3056 2.00000 140 -6.2848 2.00000 141 -6.2627 2.00000 142 -6.1828 2.00000 143 -6.1326 2.00000 144 -6.1271 2.00000 145 -5.9526 2.00000 146 -5.9056 2.00000 147 -5.7290 2.00000 148 -5.7201 2.00000 149 -5.3523 2.00000 150 -5.2451 2.00000 151 -5.2152 2.00000 152 -5.1651 2.00000 153 -4.9617 2.00000 154 -4.9293 2.00000 155 -4.8243 2.00000 156 -4.8161 2.00000 157 -4.7813 2.00000 158 -4.6700 2.00000 159 -4.6565 2.00000 160 -4.6156 2.00000 161 -4.6025 2.00000 162 -4.5908 2.00000 163 -4.4808 2.00000 164 -4.4103 2.00000 165 -4.3058 2.00000 166 -4.2905 2.00000 167 -4.2353 2.00000 168 -4.2062 2.00000 169 -3.8207 2.00000 170 -3.8185 2.00000 171 -3.7847 2.00000 172 -3.6568 2.00000 173 -3.6184 2.00000 174 -3.5845 2.00000 175 -3.4942 2.00000 176 -3.4560 2.00000 177 -3.3911 2.00000 178 -3.3716 2.00000 179 -3.3534 2.00000 180 -3.3314 2.00000 181 -3.3032 2.00000 182 -3.2815 2.00000 183 -3.2448 2.00000 184 -3.2119 2.00000 185 -3.1840 2.00000 186 -3.1736 2.00000 187 -3.1603 2.00000 188 -3.1233 2.00000 189 -3.1158 2.00000 190 -3.1041 2.00000 191 -3.0929 2.00000 192 -3.0639 2.00000 193 -3.0338 2.00000 194 -2.9960 2.00000 195 -2.9512 2.00000 196 -2.9414 2.00000 197 -2.8724 2.00000 198 -2.8340 2.00000 199 -2.7942 2.00000 200 -2.7672 2.00000 201 -2.7353 2.00000 202 -2.7277 2.00000 203 -2.6343 2.00000 204 -2.6246 2.00000 205 -2.6094 2.00000 206 -2.5675 2.00000 207 -2.5288 2.00000 208 -2.5148 2.00000 209 -2.4277 2.00000 210 -2.3476 2.00000 211 -2.3256 2.00000 212 -2.3196 2.00000 213 -2.2754 2.00000 214 -2.2446 2.00000 215 -2.2031 2.00000 216 -2.1726 2.00000 217 -2.1658 2.00000 218 -2.0692 2.00000 219 -2.0029 2.00000 220 -1.9992 2.00000 221 -1.9729 2.00000 222 -1.9619 2.00000 223 -1.8800 2.00000 224 -1.7969 2.00000 225 -1.7693 2.00000 226 -1.7674 2.00000 227 -1.7604 2.00000 228 -1.7483 2.00000 229 -1.5693 2.00000 230 -1.5530 2.00000 231 -1.5496 2.00000 232 -1.5418 2.00000 233 -1.4843 2.00000 234 -1.4808 2.00000 235 -1.4331 2.00000 236 -1.4031 2.00000 237 -1.3492 2.00000 238 -1.3146 2.00000 239 -1.2745 2.00000 240 -1.2664 2.00000 241 -1.2258 2.00000 242 -1.2219 2.00000 243 -1.1943 2.00000 244 -1.1891 2.00000 245 -1.1621 2.00000 246 -1.1436 2.00000 247 -1.0902 2.00000 248 -1.0813 2.00000 249 -1.0496 2.00000 250 -1.0232 2.00000 251 -1.0148 2.00000 252 -0.9996 2.00000 253 -0.9644 2.00000 254 -0.9486 2.00000 255 -0.9384 2.00000 256 -0.9228 2.00000 257 -0.9224 2.00000 258 -0.9217 2.00000 259 -0.8976 2.00000 260 -0.8748 2.00000 261 -0.8739 2.00000 262 -0.8735 2.00000 263 -0.8612 2.00000 264 -0.8247 2.00000 265 -0.8240 2.00000 266 -0.7852 2.00000 267 -0.7679 2.00000 268 -0.7389 2.00000 269 -0.7304 2.00000 270 -0.7222 2.00000 271 -0.7214 2.00000 272 -0.6875 2.00000 273 -0.6558 2.00000 274 -0.6522 2.00000 275 -0.6069 2.00000 276 -0.5950 2.00000 277 -0.5587 2.00000 278 -0.4826 2.00000 279 -0.3629 2.00000 280 -0.3586 2.00000 281 5.4622 0.00000 282 5.7151 0.00000 283 5.9451 0.00000 284 5.9823 0.00000 285 6.0430 0.00000 286 6.2218 0.00000 287 6.3472 0.00000 288 6.7183 0.00000 289 6.9974 0.00000 290 7.0080 0.00000 291 7.1523 0.00000 292 7.2168 0.00000 293 7.2249 0.00000 294 7.2746 0.00000 295 7.3305 0.00000 296 7.3839 0.00000 297 7.3901 0.00000 298 7.3941 0.00000 299 7.4542 0.00000 300 7.5846 0.00000 301 7.6248 0.00000 302 7.6590 0.00000 303 7.7532 0.00000 304 7.7596 0.00000 305 7.7826 0.00000 306 7.8478 0.00000 307 7.8858 0.00000 308 7.8866 0.00000 309 7.9149 0.00000 310 7.9850 0.00000 311 8.0034 0.00000 312 8.0474 0.00000 313 8.0895 0.00000 314 8.1078 0.00000 315 8.1455 0.00000 316 8.1462 0.00000 317 8.1539 0.00000 318 8.2194 0.00000 319 8.2262 0.00000 320 8.2653 0.00000 321 8.3000 0.00000 322 8.3326 0.00000 323 8.3545 0.00000 324 8.3732 0.00000 325 8.4194 0.00000 326 8.4428 0.00000 327 8.4614 0.00000 328 8.5500 0.00000 329 8.5676 0.00000 330 8.6184 0.00000 331 8.6319 0.00000 332 8.6809 0.00000 333 8.7124 0.00000 334 8.7649 0.00000 335 8.7654 0.00000 336 8.7754 0.00000 337 8.7944 0.00000 338 8.8690 0.00000 339 8.8690 0.00000 340 8.8858 0.00000 341 8.9172 0.00000 342 8.9178 0.00000 343 8.9550 0.00000 344 9.0453 0.00000 345 9.0515 0.00000 346 9.0887 0.00000 347 9.1872 0.00000 348 9.2026 0.00000 349 9.2131 0.00000 350 9.2238 0.00000 351 9.2551 0.00000 352 9.2722 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.723 0.147 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.147 -2.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.730 0.000 -0.000 -16.485 0.000 -0.000 -0.001 -0.001 0.000 -16.733 0.001 0.000 -16.487 0.001 -0.001 -0.001 -0.000 0.001 -16.732 -0.000 0.001 -16.486 0.000 0.000 -16.485 0.000 -0.000 -16.235 0.000 -0.000 -0.001 -0.001 0.000 -16.487 0.001 0.000 -16.237 0.001 -0.001 -0.001 -0.000 0.001 -16.486 -0.000 0.001 -16.237 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.222 0.000 0.087 0.015 0.000 -0.076 -0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.382 0.000 0.000 -1.354 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.017 0.087 0.000 3.228 -0.005 0.000 -1.234 0.013 0.000 0.000 0.034 -0.013 -0.005 -0.026 0.015 0.000 -0.005 3.321 0.000 0.013 -1.311 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.354 0.000 0.000 1.338 0.000 0.000 -0.028 -0.008 0.000 0.000 0.000 0.018 -0.076 0.000 -1.234 0.013 0.000 1.249 -0.021 0.000 0.000 -0.027 0.014 0.005 0.026 -0.001 0.000 0.013 -1.311 0.000 -0.021 1.311 0.000 0.000 0.014 0.009 0.011 0.000 0.000 0.035 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994322 Edisp (eV): -12.69440 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.65655 1159.65655 1159.65655 Ewald -5397.68216 -8311.92276 -7317.15645 -0.00000 0.00000 404.18957 Hartree 5850.29363 3877.77658 4325.19695 0.00001 0.00005 270.19646 E(xc) -2509.69241 -2514.20309 -2511.05846 0.00014 0.00002 1.23650 Local -8741.59007 -4061.00319 -5304.80787 0.00176 -0.00004 -650.20311 n-local -688.25347 -696.60534 -688.94164 -0.01471 -0.00026 -1.76839 augment 157.33211 170.21970 156.36436 -0.00188 0.00001 -0.75560 Kinetic 10183.91922 10390.80161 10193.74543 0.06269 0.00095 -23.22506 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.80447 -14.85480 -13.56149 -0.00000 0.00000 0.28069 ------------------------------------------------------------------------------------- Total 0.17893 -0.13475 -0.56263 0.00000 0.00000 -0.04894 in kB 0.19253 -0.14499 -0.60539 0.00000 0.00000 -0.05265 external pressure = -0.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1489.00 direct lattice vectors reciprocal lattice vectors 19.734822529 0.000000000 -0.100023369 0.050695271 -0.062508179 0.004620650 9.867411265 7.998953225 -0.050011684 0.000000000 0.125016358 0.000000000 -0.860133166 0.000000000 9.436915233 0.000537327 0.000000000 0.106015806 length of vectors 19.735076005 12.702423349 9.476032829 0.080614101 0.125016358 0.106017168 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.144E-04 0.505E+02 0.127E+03 0.208E-11 -.511E+02 0.586E+00 0.000E+00 0.498E+00 0.349E-02 -.126E-07 -.160E-02 0.128E+03 -.144E-04 -.505E+02 -.127E+03 -.209E-11 0.511E+02 -.586E+00 0.000E+00 -.498E+00 -.349E-02 0.126E-07 0.160E-02 -.133E+03 -.548E-05 0.578E+02 0.133E+03 -.279E-11 -.581E+02 0.721E+00 -.847E-21 0.219E+00 0.436E-02 0.192E-06 -.814E-04 0.133E+03 0.548E-05 -.578E+02 -.133E+03 0.217E-11 0.581E+02 -.721E+00 0.847E-21 -.219E+00 -.436E-02 -.192E-06 0.814E-04 -.348E+02 -.764E+02 -.643E+02 0.342E+02 0.758E+02 0.649E+02 0.478E+00 0.580E+00 -.475E+00 0.301E-02 -.832E-03 0.161E-02 0.348E+02 -.764E+02 0.643E+02 -.342E+02 0.758E+02 -.649E+02 -.478E+00 0.580E+00 0.475E+00 -.301E-02 -.831E-03 -.161E-02 0.348E+02 0.764E+02 0.643E+02 -.342E+02 -.758E+02 -.649E+02 -.478E+00 -.580E+00 0.475E+00 -.301E-02 0.832E-03 -.161E-02 -.348E+02 0.764E+02 -.643E+02 0.342E+02 -.758E+02 0.649E+02 0.478E+00 -.580E+00 -.475E+00 0.301E-02 0.831E-03 0.161E-02 -.719E-12 -.642E-13 -.212E-11 0.144E-14 0.107E-13 -.277E-13 0.316E-27 0.000E+00 0.000E+00 0.222E-12 0.111E-12 -.156E-12 -.205E-13 0.164E-12 0.531E-13 -.206E-13 0.623E-14 -.364E-14 -.126E-27 0.000E+00 0.000E+00 -.806E-12 0.265E-12 -.697E-12 -.531E-13 -.317E-13 -.323E-13 0.148E-13 -.222E-15 0.985E-15 0.163E-27 0.000E+00 0.000E+00 0.551E-12 0.447E-12 -.569E-12 -.491E-12 -.340E-12 0.189E-11 0.192E-13 0.334E-13 -.224E-14 0.505E-28 0.000E+00 0.000E+00 -.405E-12 -.551E-13 0.132E-11 -.145E+01 0.171E+01 0.405E+01 0.142E+01 -.156E+01 -.450E+01 0.123E-01 -.117E+00 0.442E+00 0.598E-05 -.820E-04 0.625E-03 0.145E+01 0.171E+01 -.405E+01 -.142E+01 -.156E+01 0.450E+01 -.123E-01 -.117E+00 -.442E+00 -.593E-05 -.820E-04 -.625E-03 0.145E+01 -.171E+01 -.405E+01 -.142E+01 0.156E+01 0.450E+01 -.123E-01 0.117E+00 -.442E+00 -.598E-05 0.820E-04 -.625E-03 -.145E+01 -.171E+01 0.405E+01 0.142E+01 0.156E+01 -.450E+01 0.123E-01 0.117E+00 0.442E+00 0.593E-05 0.820E-04 0.625E-03 -.561E+02 0.237E+00 -.319E+01 0.552E+02 -.190E+01 0.401E+01 0.981E+00 0.170E+01 -.844E+00 0.234E-02 -.110E-02 0.711E-03 0.561E+02 0.237E+00 0.319E+01 -.552E+02 -.190E+01 -.401E+01 -.981E+00 0.170E+01 0.844E+00 -.234E-02 -.110E-02 -.711E-03 0.561E+02 -.237E+00 0.319E+01 -.552E+02 0.190E+01 -.401E+01 -.981E+00 -.170E+01 0.844E+00 -.234E-02 0.110E-02 -.711E-03 -.561E+02 -.237E+00 -.319E+01 0.552E+02 0.190E+01 0.401E+01 0.981E+00 -.170E+01 -.844E+00 0.234E-02 0.110E-02 0.711E-03 0.457E+02 0.262E+01 0.100E+02 -.481E+02 -.157E+01 -.971E+01 0.243E+01 -.105E+01 -.276E+00 -.723E-02 0.237E-02 -.202E-02 -.457E+02 0.262E+01 -.100E+02 0.481E+02 -.157E+01 0.971E+01 -.243E+01 -.105E+01 0.276E+00 0.723E-02 0.237E-02 0.202E-02 -.457E+02 -.262E+01 -.100E+02 0.481E+02 0.157E+01 0.971E+01 -.243E+01 0.105E+01 0.276E+00 0.723E-02 -.237E-02 0.202E-02 0.457E+02 -.262E+01 0.100E+02 -.481E+02 0.157E+01 -.971E+01 0.243E+01 0.105E+01 -.276E+00 -.723E-02 -.237E-02 -.202E-02 0.148E+02 -.558E-05 -.552E+02 -.152E+02 -.589E-11 0.554E+02 0.406E+00 0.000E+00 -.219E+00 -.351E-03 0.315E-06 0.510E-02 -.148E+02 0.558E-05 0.552E+02 0.152E+02 0.591E-11 -.554E+02 -.406E+00 0.000E+00 0.219E+00 0.351E-03 -.315E-06 -.510E-02 0.318E+02 -.397E-05 0.747E+02 -.324E+02 -.212E-11 -.752E+02 0.578E+00 0.000E+00 0.604E+00 0.187E-02 0.180E-06 0.544E-02 -.318E+02 0.397E-05 -.747E+02 0.324E+02 -.412E-12 0.752E+02 -.578E+00 0.000E+00 -.604E+00 -.187E-02 -.180E-06 -.544E-02 0.195E+02 -.797E+02 0.293E+02 -.197E+02 0.799E+02 -.297E+02 0.276E+00 -.124E+00 0.340E+00 0.174E-02 -.558E-03 -.155E-02 -.195E+02 -.797E+02 -.293E+02 0.197E+02 0.799E+02 0.297E+02 -.276E+00 -.124E+00 -.340E+00 -.174E-02 -.558E-03 0.155E-02 -.195E+02 0.797E+02 -.293E+02 0.197E+02 -.799E+02 0.297E+02 -.276E+00 0.124E+00 -.340E+00 -.174E-02 0.558E-03 0.155E-02 0.195E+02 0.797E+02 0.293E+02 -.197E+02 -.799E+02 -.297E+02 0.276E+00 0.124E+00 0.340E+00 0.174E-02 0.558E-03 -.155E-02 0.271E+02 -.215E+03 0.971E+02 -.371E+02 0.251E+03 -.117E+03 0.100E+02 -.355E+02 0.197E+02 0.243E-02 0.304E-02 -.199E-02 -.271E+02 -.215E+03 -.971E+02 0.371E+02 0.251E+03 0.117E+03 -.100E+02 -.355E+02 -.197E+02 -.243E-02 0.304E-02 0.199E-02 -.271E+02 0.215E+03 -.971E+02 0.371E+02 -.251E+03 0.117E+03 -.100E+02 0.355E+02 -.197E+02 -.243E-02 -.304E-02 0.199E-02 0.271E+02 0.215E+03 0.971E+02 -.371E+02 -.251E+03 -.117E+03 0.100E+02 0.355E+02 0.197E+02 0.243E-02 -.304E-02 -.199E-02 0.518E+01 0.225E+03 0.114E+03 -.140E+02 -.261E+03 -.136E+03 0.880E+01 0.360E+02 0.220E+02 0.285E-02 0.597E-03 0.299E-02 -.518E+01 0.225E+03 -.114E+03 0.140E+02 -.261E+03 0.136E+03 -.880E+01 0.360E+02 -.220E+02 -.285E-02 0.597E-03 -.299E-02 -.518E+01 -.225E+03 -.114E+03 0.140E+02 0.261E+03 0.136E+03 -.880E+01 -.360E+02 -.220E+02 -.285E-02 -.597E-03 -.299E-02 0.518E+01 -.225E+03 0.114E+03 -.140E+02 0.261E+03 -.136E+03 0.880E+01 -.360E+02 0.220E+02 0.285E-02 -.597E-03 0.299E-02 0.341E+02 0.347E+01 -.236E+03 -.484E+02 -.429E+01 0.278E+03 0.144E+02 0.790E+00 -.416E+02 0.380E-02 -.729E-03 -.186E-02 -.341E+02 0.347E+01 0.236E+03 0.484E+02 -.429E+01 -.278E+03 -.144E+02 0.790E+00 0.416E+02 -.380E-02 -.729E-03 0.186E-02 -.341E+02 -.347E+01 0.236E+03 0.484E+02 0.429E+01 -.278E+03 -.144E+02 -.790E+00 0.416E+02 -.380E-02 0.729E-03 0.186E-02 0.341E+02 -.347E+01 -.236E+03 -.484E+02 0.429E+01 0.278E+03 0.144E+02 -.790E+00 -.416E+02 0.380E-02 0.729E-03 -.186E-02 -.131E+02 -.202E+03 0.106E+03 0.485E+01 0.236E+03 -.124E+03 0.828E+01 -.340E+02 0.175E+02 0.418E-02 -.403E-02 0.162E-02 0.131E+02 -.202E+03 -.106E+03 -.485E+01 0.236E+03 0.124E+03 -.828E+01 -.340E+02 -.175E+02 -.418E-02 -.403E-02 -.162E-02 0.131E+02 0.202E+03 -.106E+03 -.485E+01 -.236E+03 0.124E+03 -.828E+01 0.340E+02 -.175E+02 -.418E-02 0.403E-02 -.162E-02 -.131E+02 0.202E+03 0.106E+03 0.485E+01 -.236E+03 -.124E+03 0.828E+01 0.340E+02 0.175E+02 0.418E-02 0.403E-02 0.162E-02 0.167E+02 0.196E+03 0.108E+03 -.274E+02 -.228E+03 -.126E+03 0.108E+02 0.328E+02 0.177E+02 0.337E-02 -.144E-02 0.259E-03 -.167E+02 0.196E+03 -.108E+03 0.274E+02 -.228E+03 0.126E+03 -.108E+02 0.328E+02 -.177E+02 -.337E-02 -.144E-02 -.259E-03 -.167E+02 -.196E+03 -.108E+03 0.274E+02 0.228E+03 0.126E+03 -.108E+02 -.328E+02 -.177E+02 -.337E-02 0.144E-02 -.259E-03 0.167E+02 -.196E+03 0.108E+03 -.274E+02 0.228E+03 -.126E+03 0.108E+02 -.328E+02 0.177E+02 0.337E-02 0.144E-02 0.259E-03 0.304E+02 -.211E+01 -.217E+03 -.426E+02 0.318E+01 0.256E+03 0.122E+02 -.107E+01 -.387E+02 0.200E-02 0.159E-02 0.630E-02 -.304E+02 -.211E+01 0.217E+03 0.426E+02 0.318E+01 -.256E+03 -.122E+02 -.107E+01 0.387E+02 -.200E-02 0.159E-02 -.630E-02 -.304E+02 0.211E+01 0.217E+03 0.426E+02 -.318E+01 -.256E+03 -.122E+02 0.107E+01 0.387E+02 -.200E-02 -.159E-02 -.630E-02 0.304E+02 0.211E+01 -.217E+03 -.426E+02 -.318E+01 0.256E+03 0.122E+02 0.107E+01 -.387E+02 0.200E-02 -.159E-02 0.630E-02 -.247E+03 -.487E+02 -.106E+02 0.288E+03 0.553E+02 0.143E+02 -.405E+02 -.659E+01 -.369E+01 -.533E-02 -.612E-03 -.605E-03 0.247E+03 -.487E+02 0.106E+02 -.288E+03 0.553E+02 -.143E+02 0.405E+02 -.659E+01 0.369E+01 0.533E-02 -.611E-03 0.605E-03 0.247E+03 0.487E+02 0.106E+02 -.288E+03 -.553E+02 -.143E+02 0.405E+02 0.659E+01 0.369E+01 0.533E-02 0.612E-03 0.605E-03 -.247E+03 0.487E+02 -.106E+02 0.288E+03 -.553E+02 0.143E+02 -.405E+02 0.659E+01 -.369E+01 -.533E-02 0.611E-03 -.605E-03 -.271E+03 0.180E+02 -.398E+00 0.318E+03 -.193E+02 0.116E+01 -.471E+02 0.130E+01 -.786E+00 0.756E-02 0.725E-03 0.395E-03 0.271E+03 0.180E+02 0.398E+00 -.318E+03 -.193E+02 -.116E+01 0.471E+02 0.130E+01 0.786E+00 -.756E-02 0.725E-03 -.395E-03 0.271E+03 -.180E+02 0.398E+00 -.318E+03 0.193E+02 -.116E+01 0.471E+02 -.130E+01 0.786E+00 -.756E-02 -.725E-03 -.395E-03 -.271E+03 -.180E+02 -.398E+00 0.318E+03 0.193E+02 0.116E+01 -.471E+02 -.130E+01 -.786E+00 0.756E-02 -.725E-03 0.395E-03 -.488E+01 -.449E-05 -.115E+03 -.911E+01 0.160E-11 0.826E+02 0.140E+02 0.000E+00 0.329E+02 0.113E-02 -.138E-06 0.314E-02 0.488E+01 0.449E-05 0.115E+03 0.911E+01 -.507E-11 -.826E+02 -.140E+02 0.000E+00 -.329E+02 -.113E-02 0.138E-06 -.314E-02 0.876E+00 0.237E-05 -.108E+03 -.533E+01 -.419E-11 0.753E+02 0.446E+01 0.000E+00 0.329E+02 0.257E-02 -.241E-08 0.554E-04 -.876E+00 -.237E-05 0.108E+03 0.533E+01 0.420E-11 -.753E+02 -.446E+01 0.000E+00 -.329E+02 -.257E-02 0.241E-08 -.554E-04 0.225E+02 0.526E+02 -.238E-01 -.278E+02 -.203E+02 -.973E+01 0.530E+01 -.323E+02 0.978E+01 0.373E-03 -.810E-03 0.103E-02 -.225E+02 0.526E+02 0.239E-01 0.278E+02 -.203E+02 0.973E+01 -.530E+01 -.323E+02 -.978E+01 -.373E-03 -.811E-03 -.103E-02 -.225E+02 -.526E+02 0.238E-01 0.278E+02 0.203E+02 0.973E+01 -.530E+01 0.323E+02 -.978E+01 -.373E-03 0.810E-03 -.103E-02 0.225E+02 -.526E+02 -.239E-01 -.278E+02 0.203E+02 -.973E+01 0.530E+01 0.323E+02 0.978E+01 0.373E-03 0.811E-03 0.103E-02 0.185E+02 -.106E+03 0.149E+03 -.539E+02 0.994E+02 -.166E+03 0.354E+02 0.672E+01 0.178E+02 0.136E-02 0.155E-03 0.167E-02 -.185E+02 -.106E+03 -.149E+03 0.539E+02 0.994E+02 0.166E+03 -.354E+02 0.672E+01 -.178E+02 -.136E-02 0.155E-03 -.167E-02 -.185E+02 0.106E+03 -.149E+03 0.539E+02 -.994E+02 0.166E+03 -.354E+02 -.672E+01 -.178E+02 -.136E-02 -.155E-03 -.167E-02 0.185E+02 0.106E+03 0.149E+03 -.539E+02 -.994E+02 -.166E+03 0.354E+02 -.672E+01 0.178E+02 0.136E-02 -.155E-03 0.167E-02 0.238E+02 0.118E+03 0.787E+02 -.611E+02 -.107E+03 -.763E+02 0.373E+02 -.108E+02 -.236E+01 0.221E-02 0.183E-02 -.697E-02 -.238E+02 0.118E+03 -.787E+02 0.611E+02 -.107E+03 0.763E+02 -.373E+02 -.108E+02 0.236E+01 -.221E-02 0.183E-02 0.697E-02 -.238E+02 -.118E+03 -.787E+02 0.611E+02 0.107E+03 0.763E+02 -.373E+02 0.108E+02 0.236E+01 -.221E-02 -.183E-02 0.697E-02 0.238E+02 -.118E+03 0.787E+02 -.611E+02 0.107E+03 -.763E+02 0.373E+02 0.108E+02 -.236E+01 0.221E-02 -.183E-02 -.697E-02 -.190E+02 0.347E+02 -.288E+02 0.400E+02 -.127E+02 0.415E+02 -.210E+02 -.220E+02 -.128E+02 0.443E-03 0.491E-03 -.264E-03 0.190E+02 0.347E+02 0.288E+02 -.400E+02 -.127E+02 -.415E+02 0.210E+02 -.220E+02 0.128E+02 -.442E-03 0.491E-03 0.264E-03 0.190E+02 -.347E+02 0.288E+02 -.400E+02 0.127E+02 -.415E+02 0.210E+02 0.220E+02 0.128E+02 -.443E-03 -.491E-03 0.264E-03 -.190E+02 -.347E+02 -.288E+02 0.400E+02 0.127E+02 0.415E+02 -.210E+02 0.220E+02 -.128E+02 0.442E-03 -.491E-03 -.264E-03 0.328E+02 0.585E-05 -.501E+02 -.608E+02 -.650E-11 0.272E+02 0.281E+02 0.000E+00 0.228E+02 0.576E-02 0.663E-07 -.452E-02 -.328E+02 -.585E-05 0.501E+02 0.608E+02 0.648E-11 -.272E+02 -.281E+02 0.000E+00 -.228E+02 -.576E-02 -.662E-07 0.452E-02 -.719E+02 0.480E-05 -.363E+02 0.798E+02 -.934E-12 0.378E+02 -.785E+01 0.000E+00 -.146E+01 0.512E-03 -.167E-07 0.477E-03 0.719E+02 -.480E-05 0.363E+02 -.798E+02 0.922E-12 -.378E+02 0.785E+01 0.000E+00 0.146E+01 -.512E-03 0.167E-07 -.477E-03 0.322E+02 -.942E-06 -.913E+02 -.362E+02 0.111E-11 0.987E+02 0.403E+01 0.000E+00 -.744E+01 0.240E-03 0.602E-07 0.477E-03 -.322E+02 0.942E-06 0.913E+02 0.362E+02 -.111E-11 -.987E+02 -.403E+01 0.000E+00 0.744E+01 -.240E-03 -.602E-07 -.477E-03 -.533E+02 0.289E-05 -.382E+02 0.600E+02 -.943E-12 0.410E+02 -.677E+01 0.000E+00 -.277E+01 0.717E-03 -.569E-08 0.753E-04 0.533E+02 -.289E-05 0.382E+02 -.600E+02 0.948E-12 -.410E+02 0.677E+01 0.000E+00 0.277E+01 -.717E-03 0.569E-08 -.753E-04 0.477E+02 0.795E-06 -.894E+02 -.528E+02 -.578E-12 0.961E+02 0.513E+01 0.000E+00 -.669E+01 0.590E-04 0.215E-07 0.112E-03 -.477E+02 -.795E-06 0.894E+02 0.528E+02 0.570E-12 -.961E+02 -.513E+01 0.000E+00 0.669E+01 -.590E-04 -.215E-07 -.112E-03 -.364E+02 0.275E+02 -.480E+02 0.408E+02 -.295E+02 0.532E+02 -.441E+01 0.195E+01 -.511E+01 -.178E-03 -.123E-04 0.337E-04 0.364E+02 0.275E+02 0.480E+02 -.408E+02 -.295E+02 -.532E+02 0.441E+01 0.195E+01 0.511E+01 0.178E-03 -.123E-04 -.337E-04 0.364E+02 -.275E+02 0.480E+02 -.408E+02 0.295E+02 -.532E+02 0.441E+01 -.195E+01 0.511E+01 0.178E-03 0.123E-04 -.337E-04 -.364E+02 -.275E+02 -.480E+02 0.408E+02 0.295E+02 0.532E+02 -.441E+01 -.195E+01 -.511E+01 -.178E-03 0.123E-04 0.337E-04 0.401E+02 0.656E+02 0.198E+02 -.442E+02 -.717E+02 -.217E+02 0.414E+01 0.612E+01 0.189E+01 0.876E-04 -.180E-03 0.959E-04 -.401E+02 0.656E+02 -.198E+02 0.442E+02 -.717E+02 0.217E+02 -.414E+01 0.612E+01 -.189E+01 -.878E-04 -.180E-03 -.959E-04 -.401E+02 -.656E+02 -.198E+02 0.442E+02 0.717E+02 0.217E+02 -.414E+01 -.612E+01 -.189E+01 -.876E-04 0.180E-03 -.959E-04 0.401E+02 -.656E+02 0.198E+02 -.442E+02 0.717E+02 -.217E+02 0.414E+01 -.612E+01 0.189E+01 0.878E-04 0.180E-03 0.959E-04 -.620E+02 -.182E+02 0.465E+02 0.689E+02 0.179E+02 -.502E+02 -.692E+01 0.387E+00 0.366E+01 0.922E-03 0.175E-04 -.107E-03 0.620E+02 -.182E+02 -.465E+02 -.689E+02 0.179E+02 0.502E+02 0.692E+01 0.387E+00 -.366E+01 -.922E-03 0.175E-04 0.107E-03 0.620E+02 0.182E+02 -.465E+02 -.689E+02 -.179E+02 0.502E+02 0.692E+01 -.387E+00 -.366E+01 -.922E-03 -.175E-04 0.107E-03 -.620E+02 0.182E+02 0.465E+02 0.689E+02 -.179E+02 -.502E+02 -.692E+01 -.387E+00 0.366E+01 0.922E-03 -.175E-04 -.107E-03 -.200E+02 -.459E+02 -.241E+02 0.214E+02 0.495E+02 0.309E+02 -.137E+01 -.360E+01 -.683E+01 0.426E-03 0.597E-06 0.253E-03 0.200E+02 -.459E+02 0.241E+02 -.214E+02 0.495E+02 -.309E+02 0.137E+01 -.360E+01 0.683E+01 -.426E-03 0.582E-06 -.253E-03 0.200E+02 0.459E+02 0.241E+02 -.214E+02 -.495E+02 -.309E+02 0.137E+01 0.360E+01 0.683E+01 -.426E-03 -.597E-06 -.253E-03 -.200E+02 0.459E+02 -.241E+02 0.214E+02 -.495E+02 0.309E+02 -.137E+01 0.360E+01 -.683E+01 0.426E-03 -.582E-06 0.253E-03 -.467E+02 0.219E+02 0.642E+02 0.515E+02 -.211E+02 -.710E+02 -.479E+01 -.804E+00 0.679E+01 0.200E-03 -.201E-03 -.128E-03 0.467E+02 0.219E+02 -.642E+02 -.515E+02 -.211E+02 0.710E+02 0.479E+01 -.804E+00 -.679E+01 -.200E-03 -.202E-03 0.128E-03 0.467E+02 -.219E+02 -.642E+02 -.515E+02 0.211E+02 0.710E+02 0.479E+01 0.804E+00 -.679E+01 -.200E-03 0.201E-03 0.128E-03 -.467E+02 -.219E+02 0.642E+02 0.515E+02 0.211E+02 -.710E+02 -.479E+01 0.804E+00 0.679E+01 0.200E-03 0.202E-03 -.128E-03 -.386E+02 0.572E+02 -.235E+02 0.423E+02 -.620E+02 0.290E+02 -.370E+01 0.479E+01 -.552E+01 0.569E-03 -.182E-03 -.550E-03 0.386E+02 0.572E+02 0.235E+02 -.423E+02 -.620E+02 -.290E+02 0.370E+01 0.479E+01 0.552E+01 -.569E-03 -.182E-03 0.550E-03 0.386E+02 -.572E+02 0.235E+02 -.423E+02 0.620E+02 -.290E+02 0.370E+01 -.479E+01 0.552E+01 -.569E-03 0.182E-03 0.550E-03 -.386E+02 -.572E+02 -.235E+02 0.423E+02 0.620E+02 0.290E+02 -.370E+01 -.479E+01 -.552E+01 0.569E-03 0.182E-03 -.550E-03 -.233E+01 0.800E+02 -.370E+01 0.299E+01 -.877E+02 0.317E+01 -.689E+00 0.764E+01 0.516E+00 0.413E-04 0.420E-04 0.633E-04 0.233E+01 0.800E+02 0.370E+01 -.299E+01 -.877E+02 -.317E+01 0.689E+00 0.764E+01 -.516E+00 -.411E-04 0.419E-04 -.634E-04 0.233E+01 -.800E+02 0.370E+01 -.299E+01 0.877E+02 -.317E+01 0.689E+00 -.764E+01 -.516E+00 -.413E-04 -.420E-04 -.633E-04 -.233E+01 -.800E+02 -.370E+01 0.299E+01 0.877E+02 0.317E+01 -.689E+00 -.764E+01 0.516E+00 0.411E-04 -.419E-04 0.634E-04 0.446E+02 -.104E+02 0.214E+02 -.512E+02 0.122E+02 -.252E+02 0.666E+01 -.175E+01 0.384E+01 0.546E-03 -.654E-04 0.138E-03 -.446E+02 -.104E+02 -.214E+02 0.512E+02 0.122E+02 0.252E+02 -.666E+01 -.175E+01 -.384E+01 -.546E-03 -.654E-04 -.138E-03 -.446E+02 0.104E+02 -.214E+02 0.512E+02 -.122E+02 0.252E+02 -.666E+01 0.175E+01 -.384E+01 -.546E-03 0.654E-04 -.138E-03 0.446E+02 0.104E+02 0.214E+02 -.512E+02 -.122E+02 -.252E+02 0.666E+01 0.175E+01 0.384E+01 0.546E-03 0.654E-04 0.138E-03 -.591E+02 -.308E-06 0.160E+02 0.661E+02 -.299E-12 -.185E+02 -.701E+01 0.000E+00 0.245E+01 -.329E-03 -.195E-07 0.408E-04 0.591E+02 0.308E-06 -.160E+02 -.661E+02 0.300E-12 0.185E+02 0.701E+01 0.000E+00 -.245E+01 0.329E-03 0.195E-07 -.408E-04 0.134E+02 0.107E-06 -.793E+02 -.138E+02 -.977E-12 0.875E+02 0.440E+00 0.000E+00 -.810E+01 0.452E-03 -.410E-07 0.526E-04 -.134E+02 -.107E-06 0.793E+02 0.138E+02 0.993E-12 -.875E+02 -.440E+00 0.000E+00 0.810E+01 -.452E-03 0.410E-07 -.526E-04 ----------------------------------------------------------------------------------------------- -.318E-09 -.229E-09 0.136E-09 -.107E-13 0.715E-12 -.114E-12 0.461E-13 -.151E-13 0.888E-14 0.114E-10 0.985E-11 -.782E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37724 0.00000 3.89090 -0.005113 -0.000000 0.005075 5.49745 0.00000 5.44599 0.005113 -0.000000 -0.005075 2.97667 0.00000 8.78276 0.001915 -0.000000 0.001092 15.89802 0.00000 0.55414 -0.001915 -0.000000 -0.001092 22.86448 4.95066 7.82589 -0.000541 -0.002931 -0.001012 15.74503 4.95066 1.41098 0.000541 -0.002931 0.001012 5.87762 3.04829 1.46099 0.000541 0.002931 0.001012 12.99707 3.04829 7.87590 -0.000541 0.002931 -0.001012 9.43734 0.00000 4.66845 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.50364 3.99948 4.69345 -0.000000 -0.000000 -0.000000 14.37105 3.99948 4.64344 -0.000000 -0.000000 -0.000000 19.55523 4.00485 2.21007 -0.015769 -0.000493 0.000597 19.05428 4.00485 7.02679 0.015769 -0.000493 -0.000597 9.18687 3.99410 7.07681 0.015769 0.000493 -0.000597 9.68782 3.99410 2.26009 -0.015769 0.000493 0.000597 21.19081 5.28143 4.77022 0.007820 0.014792 -0.000885 17.41871 5.28143 4.46665 -0.007820 0.014792 0.000885 7.55130 2.71752 4.51666 -0.007820 -0.014792 0.000885 11.32339 2.71752 4.82023 0.007820 -0.014792 -0.000885 16.94278 2.72883 9.23207 -0.009596 -0.002544 0.007693 21.66673 2.72883 0.00479 0.009596 -0.002544 -0.007693 11.79932 5.27013 0.05481 0.009596 0.002544 -0.007693 7.07537 5.27013 9.28209 -0.009596 0.002544 0.007693 3.85396 0.00000 2.56204 -0.003125 -0.000000 0.009124 15.02073 0.00000 6.77486 0.003125 -0.000000 -0.009124 2.23413 0.00000 5.73812 -0.006478 -0.000000 0.008216 16.64056 0.00000 3.59878 0.006478 -0.000000 -0.008216 23.23217 6.21402 1.15956 0.008258 0.004705 0.005229 15.37735 6.21402 8.07731 -0.008258 0.004705 -0.005229 5.50994 1.78493 8.12732 -0.008258 -0.004705 -0.005229 13.36475 1.78493 1.20957 0.008258 -0.004705 0.005229 20.33621 3.85128 8.58732 -0.020513 -0.001495 -0.000126 18.27330 3.85128 0.64955 0.020513 -0.001495 0.000126 8.40589 4.14768 0.69956 0.020513 0.001495 0.000126 10.46880 4.14768 8.63733 -0.020513 0.001495 -0.000126 20.77763 4.15493 3.90056 -0.006116 0.018561 0.023062 17.83188 4.15493 5.33631 0.006116 0.018561 -0.023062 7.96447 3.84402 5.38632 0.006116 -0.018561 -0.023062 10.91022 3.84402 3.95057 -0.006116 -0.018561 0.023062 20.61266 5.12266 6.11724 -0.002476 -0.011468 -0.019671 17.99685 5.12266 3.11963 0.002476 -0.011468 0.019671 8.12944 2.87630 3.16964 0.002476 0.011468 0.019671 10.74525 2.87630 6.16725 -0.002476 0.011468 -0.019671 20.74988 6.58069 4.15613 -0.029368 0.008809 -0.016888 17.85963 6.58069 5.08073 0.029368 0.008809 0.016888 7.99222 1.41826 5.13075 0.029368 -0.008809 0.016888 10.88247 1.41826 4.20615 -0.029368 -0.008809 -0.016888 20.29222 1.43638 8.86727 -0.017251 0.004408 0.003637 18.31729 1.43638 0.36959 0.017251 0.004408 -0.003637 8.44988 6.56257 0.41961 0.017251 -0.004408 -0.003637 10.42481 6.56257 8.91729 -0.017251 -0.004408 0.003637 21.13780 2.92665 1.38907 -0.008926 -0.008482 -0.017612 17.47171 2.92665 7.84780 0.008926 -0.008482 0.017612 7.60430 5.07230 7.89781 0.008926 0.008482 0.017612 11.27039 5.07230 1.43908 -0.008926 0.008482 -0.017612 22.67683 5.35436 4.86876 0.032916 -0.026371 0.012214 15.93269 5.35436 4.36811 -0.032916 -0.026371 -0.012214 6.06527 2.64459 4.41812 -0.032916 0.026371 -0.012214 12.80941 2.64459 4.91877 0.032916 0.026371 0.012214 3.40203 2.68378 0.11951 0.022498 0.001176 0.002958 15.47266 2.68378 9.21739 -0.022498 0.001176 -0.002958 25.34007 5.31517 9.16737 -0.022498 -0.001176 -0.002958 13.26944 5.31517 0.06949 0.022498 -0.001176 0.002958 0.69616 0.00000 1.96305 0.003921 -0.000000 0.002088 18.17853 0.00000 7.37384 -0.003921 -0.000000 -0.002088 9.97212 0.00000 6.62372 0.008571 -0.000000 0.015130 8.90257 0.00000 2.71317 -0.008571 -0.000000 -0.015130 3.60771 2.74687 6.08341 0.005834 0.011434 -0.001230 15.26698 2.74687 3.25348 -0.005834 0.011434 0.001230 25.13439 5.25208 3.20347 -0.005834 -0.011434 0.001230 13.47512 5.25208 6.03340 0.005834 -0.011434 -0.001230 20.25849 5.81984 1.52555 -0.008054 0.008157 -0.006925 18.35102 5.81984 7.71132 0.008054 0.008157 0.006925 8.48361 2.17911 7.76133 0.008054 -0.008157 0.006925 10.39108 2.17911 1.57556 -0.008054 -0.008157 -0.006925 19.74745 2.26463 6.12569 0.003343 -0.004394 0.001264 18.86206 2.26463 3.11118 -0.003343 -0.004394 -0.001264 8.99465 5.73432 3.16119 -0.003343 0.004394 -0.001264 9.88004 5.73432 6.17570 0.003343 0.004394 0.001264 3.59072 2.98520 3.17402 0.007166 0.002462 0.008064 15.28397 2.98520 6.16287 -0.007166 0.002462 -0.008064 25.15138 5.01376 6.11286 -0.007166 -0.002462 -0.008064 13.45813 5.01376 3.12401 0.007166 -0.002462 0.008064 12.24833 0.00000 7.88354 -0.003091 -0.000000 -0.006523 6.62636 0.00000 1.45335 0.003091 -0.000000 0.006523 1.66048 0.00000 2.15939 -0.020403 -0.000000 0.002788 17.21421 0.00000 7.17750 0.020403 -0.000000 -0.002788 0.24393 0.00000 2.82302 -0.001740 -0.000000 -0.001212 18.63075 0.00000 6.51387 0.001740 -0.000000 0.001212 10.89196 0.00000 7.01594 0.004209 -0.000000 -0.003126 7.98273 0.00000 2.32095 -0.004209 -0.000000 0.003126 9.38432 0.00000 7.39752 -0.002731 -0.000000 0.002672 9.49037 0.00000 1.93937 0.002731 -0.000000 -0.002672 4.23492 2.44570 6.81046 0.001694 -0.003350 0.004618 14.63977 2.44570 2.52644 -0.001694 -0.003350 -0.004618 24.50718 5.55325 2.47642 -0.001694 0.003350 -0.004618 14.10233 5.55325 6.76044 0.001694 0.003350 0.004618 3.08283 1.93862 5.84694 0.000759 -0.001671 0.002663 15.79186 1.93862 3.48995 -0.000759 -0.001671 -0.002663 25.65927 6.06033 3.43994 -0.000759 0.001671 -0.002663 12.95024 6.06033 5.79693 0.000759 0.001671 0.002663 21.14289 5.77441 1.08548 -0.003456 0.002880 0.016415 17.46663 5.77441 8.15139 0.003456 0.002880 -0.016415 7.59922 2.22455 8.20140 0.003456 -0.002880 -0.016415 11.27547 2.22455 1.13549 -0.003456 -0.002880 0.016415 20.45335 6.27013 2.38402 0.011732 -0.006866 -0.006756 18.15616 6.27013 6.85285 -0.011732 -0.006866 0.006756 8.28875 1.72883 6.90286 -0.011732 0.006866 0.006756 10.58594 1.72883 2.43403 0.011732 0.006866 -0.006756 20.32856 2.35060 5.34528 -0.007580 0.010523 0.000572 18.28095 2.35060 3.89159 0.007580 0.010523 -0.000572 8.41354 5.64836 3.94160 0.007580 -0.010523 -0.000572 10.46115 5.64836 5.39529 -0.007580 -0.010523 0.000572 20.21211 1.69194 6.77305 0.011332 0.002781 -0.021282 18.39740 1.69194 2.46382 -0.011332 0.002781 0.021282 8.52999 6.30701 2.51383 -0.011332 -0.002781 0.021282 10.34470 6.30701 6.82306 0.011332 -0.002781 -0.021282 3.67156 2.00105 3.10148 -0.003706 0.009166 -0.002732 15.20313 2.00105 6.23541 0.003706 0.009166 0.002732 25.07054 5.99790 6.18540 0.003706 -0.009166 0.002732 13.53897 5.99790 3.05147 -0.003706 -0.009166 -0.002732 22.48830 3.19256 2.58970 0.007389 -0.006775 0.003580 16.12121 3.19256 6.64717 -0.007389 -0.006775 -0.003580 6.25380 4.80639 6.69718 -0.007389 0.006775 -0.003580 12.62089 4.80639 2.63971 0.007389 0.006775 0.003580 13.19616 0.00000 7.58464 -0.005181 -0.000000 0.005728 5.67853 0.00000 1.75225 0.005181 -0.000000 -0.005728 12.22269 0.00000 8.86493 0.009396 -0.000000 -0.001792 6.65199 0.00000 0.47196 -0.009396 -0.000000 0.001792 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2263147865 eV energy without entropy= -689.2263147865 energy(sigma->0) = -689.22631479 d Force = 0.7648668E-03[ 0.513E-03, 0.102E-02] d Energy = 0.7694559E-03-0.459E-05 d Force =-0.1135817E+01[-0.114E+01,-0.113E+01] d Ewald =-0.1362080E+01 0.226E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000769 1 .order -0.000736 -0.000993 -0.000478 (g-gl).g = 0.327E-02 g.g = 0.331E-02 gl.gl = 0.345E-02 g(Force) = 0.322E-02 g(Stress)= 0.913E-04 ortho = 0.851E-04 gamma = 0.94722 trial = 0.29293 opt step = 0.56445 (harmonic = 0.56445) maximal distance =0.00623907 next E = -689.226502 (d E = -0.00096) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7326119E-03 (-0.2103391E-01) number of electron 559.9999963 magnetization augmentation part 35.1125071 magnetization free energy = -0.676532648139E+03 energy without entropy= -0.676532648139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4336627E-03 (-0.4814373E-03) number of electron 559.9999963 magnetization augmentation part 35.1119836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9691 0.9691 free energy = -0.676533081801E+03 energy without entropy= -0.676533081801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2309140E-04 (-0.9404537E-05) number of electron 559.9999963 magnetization augmentation part 35.1118097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5609 1.0372 2.0846 free energy = -0.676533058710E+03 energy without entropy= -0.676533058710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4206086E-06 (-0.7435578E-05) number of electron 559.9999963 magnetization augmentation part 35.1118097 magnetization free energy = -0.676533058289E+03 energy without entropy= -0.676533058289E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2818 2 -35.2818 3 -34.8973 4 -34.8973 5 -34.8086 6 -34.8086 7 -34.8086 8 -34.8086 9 -38.9077 10 -38.9271 11 -38.8527 12 -38.8527 13 -38.8315 14 -38.8315 15 -38.8315 16 -38.8315 17 -95.0245 18 -95.0245 19 -95.0245 20 -95.0245 21 -94.6814 22 -94.6814 23 -94.6814 24 -94.6814 25 -93.7652 26 -93.7652 27 -93.2371 28 -93.2371 29 -93.0995 30 -93.0995 31 -93.0995 32 -93.0995 33 -74.2664 34 -74.2664 35 -74.2664 36 -74.2664 37 -74.5551 38 -74.5551 39 -74.5551 40 -74.5551 41 -74.4965 42 -74.4965 43 -74.4965 44 -74.4965 45 -74.7052 46 -74.7052 47 -74.7052 48 -74.7052 49 -74.3839 50 -74.3839 51 -74.3839 52 -74.3839 53 -74.3568 54 -74.3568 55 -74.3568 56 -74.3568 57 -74.6100 58 -74.6100 59 -74.6100 60 -74.6100 61 -74.0180 62 -74.0180 63 -74.0180 64 -74.0180 65 -75.0188 66 -75.0188 67 -74.7048 68 -74.7048 69 -74.9507 70 -74.9507 71 -74.9507 72 -74.9507 73 -74.6903 74 -74.6903 75 -74.6903 76 -74.6903 77 -75.2803 78 -75.2803 79 -75.2803 80 -75.2803 81 -74.9347 82 -74.9347 83 -74.9347 84 -74.9347 85 -74.9402 86 -74.9402 87 -38.5124 88 -38.5124 89 -38.9374 90 -38.9374 91 -37.8449 92 -37.8449 93 -38.7826 94 -38.7826 95 -38.0879 96 -38.0880 97 -38.0879 98 -38.0880 99 -38.4117 100 -38.4118 101 -38.4117 102 -38.4118 103 -38.0760 104 -38.0760 105 -38.0760 106 -38.0760 107 -38.3126 108 -38.3126 109 -38.3126 110 -38.3126 111 -38.9474 112 -38.9474 113 -38.9474 114 -38.9474 115 -38.8090 116 -38.8090 117 -38.8090 118 -38.8090 119 -38.4280 120 -38.4280 121 -38.4280 122 -38.4280 123 -38.2241 124 -38.2240 125 -38.2241 126 -38.2240 127 -38.4276 128 -38.4276 129 -38.5859 130 -38.5859 E-fermi : -0.0534 XC(G=0): -8.6640 alpha+bet : -7.9121 Fermi energy: -0.0533816205 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0056 2.00000 2 -28.0056 2.00000 3 -27.6408 2.00000 4 -27.6407 2.00000 5 -27.5467 2.00000 6 -27.5467 2.00000 7 -27.5404 2.00000 8 -27.5403 2.00000 9 -23.4840 2.00000 10 -23.4744 2.00000 11 -23.4148 2.00000 12 -23.4115 2.00000 13 -23.1074 2.00000 14 -23.1019 2.00000 15 -23.0488 2.00000 16 -23.0440 2.00000 17 -20.0332 2.00000 18 -20.0062 2.00000 19 -19.9561 2.00000 20 -19.9239 2.00000 21 -19.7928 2.00000 22 -19.7714 2.00000 23 -19.7353 2.00000 24 -19.7324 2.00000 25 -19.6856 2.00000 26 -19.6597 2.00000 27 -19.6263 2.00000 28 -19.6236 2.00000 29 -19.5661 2.00000 30 -19.5612 2.00000 31 -19.5444 2.00000 32 -19.5327 2.00000 33 -19.5310 2.00000 34 -19.5007 2.00000 35 -19.4937 2.00000 36 -19.4893 2.00000 37 -19.3174 2.00000 38 -19.2879 2.00000 39 -19.2407 2.00000 40 -19.2403 2.00000 41 -19.2280 2.00000 42 -19.2229 2.00000 43 -19.1908 2.00000 44 -19.1857 2.00000 45 -19.1815 2.00000 46 -19.1781 2.00000 47 -19.1259 2.00000 48 -19.1179 2.00000 49 -19.0942 2.00000 50 -19.0606 2.00000 51 -18.9526 2.00000 52 -18.9138 2.00000 53 -18.9127 2.00000 54 -18.9036 2.00000 55 -18.8695 2.00000 56 -18.8537 2.00000 57 -18.8504 2.00000 58 -18.8479 2.00000 59 -18.8119 2.00000 60 -18.7928 2.00000 61 -18.7569 2.00000 62 -18.7334 2.00000 63 -13.4422 2.00000 64 -13.4407 2.00000 65 -12.8808 2.00000 66 -12.8747 2.00000 67 -12.8294 2.00000 68 -12.8258 2.00000 69 -12.7377 2.00000 70 -12.7352 2.00000 71 -11.5178 2.00000 72 -11.5176 2.00000 73 -11.5109 2.00000 74 -11.5086 2.00000 75 -11.4792 2.00000 76 -11.4792 2.00000 77 -11.1814 2.00000 78 -11.1763 2.00000 79 -11.1553 2.00000 80 -11.1498 2.00000 81 -11.1491 2.00000 82 -11.1449 2.00000 83 -11.1253 2.00000 84 -11.1217 2.00000 85 -11.0963 2.00000 86 -11.0928 2.00000 87 -11.0676 2.00000 88 -11.0635 2.00000 89 -11.0439 2.00000 90 -11.0395 2.00000 91 -11.0376 2.00000 92 -11.0375 2.00000 93 -11.0278 2.00000 94 -11.0259 2.00000 95 -9.4913 2.00000 96 -9.3139 2.00000 97 -9.2827 2.00000 98 -9.1073 2.00000 99 -9.0534 2.00000 100 -8.8120 2.00000 101 -8.8077 2.00000 102 -8.6617 2.00000 103 -8.1033 2.00000 104 -7.9575 2.00000 105 -7.8551 2.00000 106 -7.7189 2.00000 107 -7.6959 2.00000 108 -7.6874 2.00000 109 -7.6628 2.00000 110 -7.6299 2.00000 111 -7.5944 2.00000 112 -7.5216 2.00000 113 -7.4803 2.00000 114 -7.4683 2.00000 115 -7.4457 2.00000 116 -7.4295 2.00000 117 -7.4117 2.00000 118 -7.3446 2.00000 119 -7.3380 2.00000 120 -7.3059 2.00000 121 -7.2581 2.00000 122 -7.1878 2.00000 123 -7.1722 2.00000 124 -7.0710 2.00000 125 -7.0315 2.00000 126 -6.9748 2.00000 127 -6.9673 2.00000 128 -6.8532 2.00000 129 -6.7946 2.00000 130 -6.7407 2.00000 131 -6.6534 2.00000 132 -6.6516 2.00000 133 -6.6400 2.00000 134 -6.5962 2.00000 135 -6.5687 2.00000 136 -6.5285 2.00000 137 -6.3753 2.00000 138 -6.3751 2.00000 139 -6.3300 2.00000 140 -6.2437 2.00000 141 -6.2182 2.00000 142 -6.1929 2.00000 143 -6.0991 2.00000 144 -6.0888 2.00000 145 -5.9327 2.00000 146 -5.9318 2.00000 147 -5.7448 2.00000 148 -5.7022 2.00000 149 -5.3611 2.00000 150 -5.3224 2.00000 151 -5.1889 2.00000 152 -5.1686 2.00000 153 -4.9489 2.00000 154 -4.8707 2.00000 155 -4.8661 2.00000 156 -4.8468 2.00000 157 -4.7738 2.00000 158 -4.6988 2.00000 159 -4.6593 2.00000 160 -4.5994 2.00000 161 -4.5936 2.00000 162 -4.5533 2.00000 163 -4.4496 2.00000 164 -4.4434 2.00000 165 -4.3378 2.00000 166 -4.3061 2.00000 167 -4.1432 2.00000 168 -4.1284 2.00000 169 -3.8341 2.00000 170 -3.7564 2.00000 171 -3.7426 2.00000 172 -3.7160 2.00000 173 -3.6544 2.00000 174 -3.6125 2.00000 175 -3.5459 2.00000 176 -3.4975 2.00000 177 -3.4896 2.00000 178 -3.4514 2.00000 179 -3.4287 2.00000 180 -3.3647 2.00000 181 -3.2750 2.00000 182 -3.2746 2.00000 183 -3.2394 2.00000 184 -3.2292 2.00000 185 -3.2196 2.00000 186 -3.1963 2.00000 187 -3.1872 2.00000 188 -3.1515 2.00000 189 -3.1301 2.00000 190 -3.1026 2.00000 191 -3.0761 2.00000 192 -3.0009 2.00000 193 -2.9867 2.00000 194 -2.9808 2.00000 195 -2.9118 2.00000 196 -2.8661 2.00000 197 -2.8345 2.00000 198 -2.8255 2.00000 199 -2.8210 2.00000 200 -2.7578 2.00000 201 -2.7452 2.00000 202 -2.6930 2.00000 203 -2.5814 2.00000 204 -2.5652 2.00000 205 -2.5558 2.00000 206 -2.5246 2.00000 207 -2.5198 2.00000 208 -2.5007 2.00000 209 -2.4012 2.00000 210 -2.3794 2.00000 211 -2.3312 2.00000 212 -2.3085 2.00000 213 -2.2735 2.00000 214 -2.2473 2.00000 215 -2.2375 2.00000 216 -2.2335 2.00000 217 -2.1578 2.00000 218 -2.1307 2.00000 219 -2.0838 2.00000 220 -2.0192 2.00000 221 -1.9615 2.00000 222 -1.9575 2.00000 223 -1.9099 2.00000 224 -1.7777 2.00000 225 -1.7757 2.00000 226 -1.7523 2.00000 227 -1.7429 2.00000 228 -1.7078 2.00000 229 -1.5982 2.00000 230 -1.5858 2.00000 231 -1.5598 2.00000 232 -1.5480 2.00000 233 -1.5131 2.00000 234 -1.5012 2.00000 235 -1.4128 2.00000 236 -1.3920 2.00000 237 -1.3416 2.00000 238 -1.2869 2.00000 239 -1.2757 2.00000 240 -1.2387 2.00000 241 -1.2188 2.00000 242 -1.2021 2.00000 243 -1.2001 2.00000 244 -1.1992 2.00000 245 -1.1509 2.00000 246 -1.1047 2.00000 247 -1.1016 2.00000 248 -1.0783 2.00000 249 -1.0704 2.00000 250 -1.0582 2.00000 251 -1.0500 2.00000 252 -0.9826 2.00000 253 -0.9824 2.00000 254 -0.9632 2.00000 255 -0.9480 2.00000 256 -0.9299 2.00000 257 -0.9194 2.00000 258 -0.8934 2.00000 259 -0.8823 2.00000 260 -0.8719 2.00000 261 -0.8588 2.00000 262 -0.8579 2.00000 263 -0.8445 2.00000 264 -0.8290 2.00000 265 -0.8186 2.00000 266 -0.8140 2.00000 267 -0.7516 2.00000 268 -0.7302 2.00000 269 -0.7184 2.00000 270 -0.7076 2.00000 271 -0.6679 2.00000 272 -0.6580 2.00000 273 -0.6538 2.00000 274 -0.6473 2.00000 275 -0.5760 2.00000 276 -0.5585 2.00000 277 -0.5385 2.00000 278 -0.5327 2.00000 279 -0.3703 2.00000 280 -0.3529 2.00000 281 4.6465 0.00000 282 5.7737 0.00000 283 5.9943 0.00000 284 6.2800 0.00000 285 6.3885 0.00000 286 6.5883 0.00000 287 6.6171 0.00000 288 6.7139 0.00000 289 6.8787 0.00000 290 6.9194 0.00000 291 7.0789 0.00000 292 7.1360 0.00000 293 7.1412 0.00000 294 7.2165 0.00000 295 7.3150 0.00000 296 7.3172 0.00000 297 7.3723 0.00000 298 7.3980 0.00000 299 7.6154 0.00000 300 7.6651 0.00000 301 7.6673 0.00000 302 7.6937 0.00000 303 7.7734 0.00000 304 7.7747 0.00000 305 7.7884 0.00000 306 7.8103 0.00000 307 7.8241 0.00000 308 7.8955 0.00000 309 7.9322 0.00000 310 7.9834 0.00000 311 8.0163 0.00000 312 8.0175 0.00000 313 8.0202 0.00000 314 8.0759 0.00000 315 8.1300 0.00000 316 8.1382 0.00000 317 8.1453 0.00000 318 8.1758 0.00000 319 8.2060 0.00000 320 8.2658 0.00000 321 8.2705 0.00000 322 8.2814 0.00000 323 8.3340 0.00000 324 8.4251 0.00000 325 8.4279 0.00000 326 8.4360 0.00000 327 8.4702 0.00000 328 8.4969 0.00000 329 8.5213 0.00000 330 8.6072 0.00000 331 8.6678 0.00000 332 8.6737 0.00000 333 8.6823 0.00000 334 8.6935 0.00000 335 8.7459 0.00000 336 8.7638 0.00000 337 8.7943 0.00000 338 8.7966 0.00000 339 8.9267 0.00000 340 8.9310 0.00000 341 8.9344 0.00000 342 8.9496 0.00000 343 8.9804 0.00000 344 9.0019 0.00000 345 9.0353 0.00000 346 9.0555 0.00000 347 9.1148 0.00000 348 9.1601 0.00000 349 9.1722 0.00000 350 9.1993 0.00000 351 9.2285 0.00000 352 9.2601 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0056 2.00000 2 -28.0056 2.00000 3 -27.6408 2.00000 4 -27.6408 2.00000 5 -27.5467 2.00000 6 -27.5467 2.00000 7 -27.5404 2.00000 8 -27.5404 2.00000 9 -23.4832 2.00000 10 -23.4752 2.00000 11 -23.4156 2.00000 12 -23.4107 2.00000 13 -23.1079 2.00000 14 -23.1014 2.00000 15 -23.0482 2.00000 16 -23.0445 2.00000 17 -20.0330 2.00000 18 -20.0066 2.00000 19 -19.9557 2.00000 20 -19.9246 2.00000 21 -19.7909 2.00000 22 -19.7708 2.00000 23 -19.7358 2.00000 24 -19.7342 2.00000 25 -19.6857 2.00000 26 -19.6579 2.00000 27 -19.6265 2.00000 28 -19.6263 2.00000 29 -19.5642 2.00000 30 -19.5627 2.00000 31 -19.5489 2.00000 32 -19.5325 2.00000 33 -19.5262 2.00000 34 -19.4991 2.00000 35 -19.4941 2.00000 36 -19.4901 2.00000 37 -19.3144 2.00000 38 -19.2905 2.00000 39 -19.2448 2.00000 40 -19.2356 2.00000 41 -19.2298 2.00000 42 -19.2251 2.00000 43 -19.1903 2.00000 44 -19.1871 2.00000 45 -19.1803 2.00000 46 -19.1765 2.00000 47 -19.1237 2.00000 48 -19.1202 2.00000 49 -19.0878 2.00000 50 -19.0660 2.00000 51 -18.9523 2.00000 52 -18.9139 2.00000 53 -18.9133 2.00000 54 -18.9039 2.00000 55 -18.8701 2.00000 56 -18.8529 2.00000 57 -18.8495 2.00000 58 -18.8481 2.00000 59 -18.8121 2.00000 60 -18.7927 2.00000 61 -18.7570 2.00000 62 -18.7335 2.00000 63 -13.4415 2.00000 64 -13.4414 2.00000 65 -12.8782 2.00000 66 -12.8775 2.00000 67 -12.8278 2.00000 68 -12.8273 2.00000 69 -12.7366 2.00000 70 -12.7360 2.00000 71 -11.5180 2.00000 72 -11.5176 2.00000 73 -11.5102 2.00000 74 -11.5093 2.00000 75 -11.4793 2.00000 76 -11.4791 2.00000 77 -11.1792 2.00000 78 -11.1790 2.00000 79 -11.1553 2.00000 80 -11.1551 2.00000 81 -11.1435 2.00000 82 -11.1434 2.00000 83 -11.1248 2.00000 84 -11.1245 2.00000 85 -11.0941 2.00000 86 -11.0941 2.00000 87 -11.0655 2.00000 88 -11.0654 2.00000 89 -11.0422 2.00000 90 -11.0418 2.00000 91 -11.0377 2.00000 92 -11.0375 2.00000 93 -11.0267 2.00000 94 -11.0267 2.00000 95 -9.4825 2.00000 96 -9.3344 2.00000 97 -9.2700 2.00000 98 -9.1363 2.00000 99 -9.0003 2.00000 100 -8.8636 2.00000 101 -8.7804 2.00000 102 -8.6644 2.00000 103 -8.0893 2.00000 104 -7.9820 2.00000 105 -7.8572 2.00000 106 -7.7074 2.00000 107 -7.6964 2.00000 108 -7.6859 2.00000 109 -7.6523 2.00000 110 -7.6456 2.00000 111 -7.5630 2.00000 112 -7.5534 2.00000 113 -7.4844 2.00000 114 -7.4493 2.00000 115 -7.4384 2.00000 116 -7.4267 2.00000 117 -7.3811 2.00000 118 -7.3725 2.00000 119 -7.3288 2.00000 120 -7.3202 2.00000 121 -7.2471 2.00000 122 -7.1876 2.00000 123 -7.1591 2.00000 124 -7.0930 2.00000 125 -7.0201 2.00000 126 -6.9916 2.00000 127 -6.9764 2.00000 128 -6.9357 2.00000 129 -6.7458 2.00000 130 -6.7150 2.00000 131 -6.6787 2.00000 132 -6.6491 2.00000 133 -6.6150 2.00000 134 -6.5728 2.00000 135 -6.5629 2.00000 136 -6.5264 2.00000 137 -6.4226 2.00000 138 -6.3474 2.00000 139 -6.3399 2.00000 140 -6.2355 2.00000 141 -6.2291 2.00000 142 -6.1944 2.00000 143 -6.0938 2.00000 144 -6.0912 2.00000 145 -5.9407 2.00000 146 -5.9222 2.00000 147 -5.7356 2.00000 148 -5.7115 2.00000 149 -5.3504 2.00000 150 -5.3290 2.00000 151 -5.2121 2.00000 152 -5.1648 2.00000 153 -4.9192 2.00000 154 -4.9031 2.00000 155 -4.8461 2.00000 156 -4.8061 2.00000 157 -4.7659 2.00000 158 -4.7380 2.00000 159 -4.6242 2.00000 160 -4.6095 2.00000 161 -4.5927 2.00000 162 -4.5783 2.00000 163 -4.4483 2.00000 164 -4.4387 2.00000 165 -4.3333 2.00000 166 -4.3295 2.00000 167 -4.1519 2.00000 168 -4.1233 2.00000 169 -3.8447 2.00000 170 -3.7701 2.00000 171 -3.7232 2.00000 172 -3.7114 2.00000 173 -3.6459 2.00000 174 -3.6200 2.00000 175 -3.5631 2.00000 176 -3.5266 2.00000 177 -3.4662 2.00000 178 -3.4603 2.00000 179 -3.4198 2.00000 180 -3.3839 2.00000 181 -3.2771 2.00000 182 -3.2461 2.00000 183 -3.2363 2.00000 184 -3.2231 2.00000 185 -3.2000 2.00000 186 -3.1834 2.00000 187 -3.1736 2.00000 188 -3.1710 2.00000 189 -3.1393 2.00000 190 -3.1001 2.00000 191 -3.0775 2.00000 192 -2.9979 2.00000 193 -2.9915 2.00000 194 -2.9618 2.00000 195 -2.9295 2.00000 196 -2.8864 2.00000 197 -2.8741 2.00000 198 -2.8233 2.00000 199 -2.7957 2.00000 200 -2.7379 2.00000 201 -2.7180 2.00000 202 -2.7058 2.00000 203 -2.5711 2.00000 204 -2.5596 2.00000 205 -2.5456 2.00000 206 -2.5321 2.00000 207 -2.5222 2.00000 208 -2.5063 2.00000 209 -2.4128 2.00000 210 -2.3746 2.00000 211 -2.3181 2.00000 212 -2.3162 2.00000 213 -2.2725 2.00000 214 -2.2592 2.00000 215 -2.2202 2.00000 216 -2.2164 2.00000 217 -2.1616 2.00000 218 -2.1386 2.00000 219 -2.1223 2.00000 220 -2.0049 2.00000 221 -1.9704 2.00000 222 -1.9522 2.00000 223 -1.8989 2.00000 224 -1.7876 2.00000 225 -1.7835 2.00000 226 -1.7469 2.00000 227 -1.7343 2.00000 228 -1.7234 2.00000 229 -1.5945 2.00000 230 -1.5915 2.00000 231 -1.5448 2.00000 232 -1.5405 2.00000 233 -1.5232 2.00000 234 -1.4701 2.00000 235 -1.4150 2.00000 236 -1.4050 2.00000 237 -1.3417 2.00000 238 -1.2934 2.00000 239 -1.2830 2.00000 240 -1.2299 2.00000 241 -1.2286 2.00000 242 -1.2047 2.00000 243 -1.1930 2.00000 244 -1.1775 2.00000 245 -1.1498 2.00000 246 -1.1217 2.00000 247 -1.1029 2.00000 248 -1.1021 2.00000 249 -1.0665 2.00000 250 -1.0392 2.00000 251 -1.0272 2.00000 252 -1.0192 2.00000 253 -0.9920 2.00000 254 -0.9683 2.00000 255 -0.9436 2.00000 256 -0.9298 2.00000 257 -0.9246 2.00000 258 -0.9019 2.00000 259 -0.8989 2.00000 260 -0.8731 2.00000 261 -0.8698 2.00000 262 -0.8255 2.00000 263 -0.8246 2.00000 264 -0.8079 2.00000 265 -0.7976 2.00000 266 -0.7869 2.00000 267 -0.7752 2.00000 268 -0.7358 2.00000 269 -0.7278 2.00000 270 -0.7225 2.00000 271 -0.6833 2.00000 272 -0.6580 2.00000 273 -0.6574 2.00000 274 -0.6479 2.00000 275 -0.5792 2.00000 276 -0.5679 2.00000 277 -0.5626 2.00000 278 -0.4764 2.00000 279 -0.3791 2.00000 280 -0.3662 2.00000 281 4.9930 0.00000 282 5.1737 0.00000 283 6.0969 0.00000 284 6.1763 0.00000 285 6.4107 0.00000 286 6.5863 0.00000 287 6.6355 0.00000 288 6.7833 0.00000 289 6.9285 0.00000 290 7.0461 0.00000 291 7.1017 0.00000 292 7.1963 0.00000 293 7.2738 0.00000 294 7.2862 0.00000 295 7.3139 0.00000 296 7.3648 0.00000 297 7.3854 0.00000 298 7.4849 0.00000 299 7.5555 0.00000 300 7.5617 0.00000 301 7.6244 0.00000 302 7.6330 0.00000 303 7.7111 0.00000 304 7.7639 0.00000 305 7.7702 0.00000 306 7.8054 0.00000 307 7.8813 0.00000 308 7.9074 0.00000 309 7.9092 0.00000 310 7.9443 0.00000 311 7.9674 0.00000 312 7.9965 0.00000 313 8.0282 0.00000 314 8.0415 0.00000 315 8.0853 0.00000 316 8.0924 0.00000 317 8.1362 0.00000 318 8.1976 0.00000 319 8.2145 0.00000 320 8.2497 0.00000 321 8.3021 0.00000 322 8.3068 0.00000 323 8.3544 0.00000 324 8.3910 0.00000 325 8.4421 0.00000 326 8.4519 0.00000 327 8.4835 0.00000 328 8.4860 0.00000 329 8.5207 0.00000 330 8.5425 0.00000 331 8.5817 0.00000 332 8.6415 0.00000 333 8.6513 0.00000 334 8.7190 0.00000 335 8.7272 0.00000 336 8.8034 0.00000 337 8.8096 0.00000 338 8.8425 0.00000 339 8.8700 0.00000 340 8.9388 0.00000 341 8.9514 0.00000 342 8.9774 0.00000 343 8.9819 0.00000 344 9.0066 0.00000 345 9.0255 0.00000 346 9.0343 0.00000 347 9.1330 0.00000 348 9.1727 0.00000 349 9.1935 0.00000 350 9.2048 0.00000 351 9.2214 0.00000 352 9.2614 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0056 2.00000 2 -28.0056 2.00000 3 -27.6408 2.00000 4 -27.6407 2.00000 5 -27.5467 2.00000 6 -27.5467 2.00000 7 -27.5404 2.00000 8 -27.5403 2.00000 9 -23.4824 2.00000 10 -23.4760 2.00000 11 -23.4165 2.00000 12 -23.4099 2.00000 13 -23.1085 2.00000 14 -23.1009 2.00000 15 -23.0477 2.00000 16 -23.0451 2.00000 17 -20.0337 2.00000 18 -20.0059 2.00000 19 -19.9558 2.00000 20 -19.9243 2.00000 21 -19.7892 2.00000 22 -19.7709 2.00000 23 -19.7374 2.00000 24 -19.7346 2.00000 25 -19.6860 2.00000 26 -19.6563 2.00000 27 -19.6285 2.00000 28 -19.6270 2.00000 29 -19.5642 2.00000 30 -19.5615 2.00000 31 -19.5532 2.00000 32 -19.5324 2.00000 33 -19.5208 2.00000 34 -19.5021 2.00000 35 -19.4949 2.00000 36 -19.4882 2.00000 37 -19.3103 2.00000 38 -19.2930 2.00000 39 -19.2503 2.00000 40 -19.2329 2.00000 41 -19.2301 2.00000 42 -19.2266 2.00000 43 -19.1926 2.00000 44 -19.1818 2.00000 45 -19.1808 2.00000 46 -19.1776 2.00000 47 -19.1285 2.00000 48 -19.1120 2.00000 49 -19.0837 2.00000 50 -19.0723 2.00000 51 -18.9525 2.00000 52 -18.9138 2.00000 53 -18.9130 2.00000 54 -18.9048 2.00000 55 -18.8707 2.00000 56 -18.8518 2.00000 57 -18.8489 2.00000 58 -18.8486 2.00000 59 -18.8122 2.00000 60 -18.7927 2.00000 61 -18.7572 2.00000 62 -18.7336 2.00000 63 -13.4422 2.00000 64 -13.4407 2.00000 65 -12.8806 2.00000 66 -12.8751 2.00000 67 -12.8287 2.00000 68 -12.8261 2.00000 69 -12.7380 2.00000 70 -12.7346 2.00000 71 -11.5184 2.00000 72 -11.5174 2.00000 73 -11.5100 2.00000 74 -11.5095 2.00000 75 -11.4793 2.00000 76 -11.4791 2.00000 77 -11.1812 2.00000 78 -11.1765 2.00000 79 -11.1548 2.00000 80 -11.1508 2.00000 81 -11.1498 2.00000 82 -11.1443 2.00000 83 -11.1261 2.00000 84 -11.1211 2.00000 85 -11.0958 2.00000 86 -11.0938 2.00000 87 -11.0678 2.00000 88 -11.0631 2.00000 89 -11.0444 2.00000 90 -11.0388 2.00000 91 -11.0384 2.00000 92 -11.0370 2.00000 93 -11.0278 2.00000 94 -11.0260 2.00000 95 -9.4906 2.00000 96 -9.3084 2.00000 97 -9.2740 2.00000 98 -9.1228 2.00000 99 -9.0254 2.00000 100 -8.8509 2.00000 101 -8.8432 2.00000 102 -8.6096 2.00000 103 -8.0949 2.00000 104 -7.9703 2.00000 105 -7.8625 2.00000 106 -7.7376 2.00000 107 -7.6918 2.00000 108 -7.6846 2.00000 109 -7.6527 2.00000 110 -7.6300 2.00000 111 -7.6148 2.00000 112 -7.4920 2.00000 113 -7.4686 2.00000 114 -7.4533 2.00000 115 -7.4340 2.00000 116 -7.4251 2.00000 117 -7.4010 2.00000 118 -7.3560 2.00000 119 -7.3247 2.00000 120 -7.3072 2.00000 121 -7.2461 2.00000 122 -7.2182 2.00000 123 -7.1969 2.00000 124 -7.0927 2.00000 125 -7.0252 2.00000 126 -6.9769 2.00000 127 -6.9557 2.00000 128 -6.8909 2.00000 129 -6.8237 2.00000 130 -6.7475 2.00000 131 -6.6412 2.00000 132 -6.6323 2.00000 133 -6.6135 2.00000 134 -6.5646 2.00000 135 -6.5426 2.00000 136 -6.5403 2.00000 137 -6.4201 2.00000 138 -6.3696 2.00000 139 -6.3376 2.00000 140 -6.2328 2.00000 141 -6.2265 2.00000 142 -6.1878 2.00000 143 -6.1031 2.00000 144 -6.0851 2.00000 145 -5.9509 2.00000 146 -5.9101 2.00000 147 -5.7265 2.00000 148 -5.7206 2.00000 149 -5.3785 2.00000 150 -5.2815 2.00000 151 -5.2356 2.00000 152 -5.1616 2.00000 153 -4.9483 2.00000 154 -4.8970 2.00000 155 -4.8111 2.00000 156 -4.8019 2.00000 157 -4.7813 2.00000 158 -4.6902 2.00000 159 -4.6732 2.00000 160 -4.5886 2.00000 161 -4.5862 2.00000 162 -4.5819 2.00000 163 -4.5187 2.00000 164 -4.3784 2.00000 165 -4.3467 2.00000 166 -4.3359 2.00000 167 -4.1569 2.00000 168 -4.1182 2.00000 169 -3.8597 2.00000 170 -3.7464 2.00000 171 -3.7430 2.00000 172 -3.7038 2.00000 173 -3.6508 2.00000 174 -3.6384 2.00000 175 -3.5305 2.00000 176 -3.5118 2.00000 177 -3.4948 2.00000 178 -3.4345 2.00000 179 -3.4144 2.00000 180 -3.4034 2.00000 181 -3.2940 2.00000 182 -3.2707 2.00000 183 -3.2406 2.00000 184 -3.2195 2.00000 185 -3.1969 2.00000 186 -3.1762 2.00000 187 -3.1746 2.00000 188 -3.1611 2.00000 189 -3.1077 2.00000 190 -3.1002 2.00000 191 -3.0848 2.00000 192 -3.0241 2.00000 193 -3.0073 2.00000 194 -2.9481 2.00000 195 -2.9132 2.00000 196 -2.8811 2.00000 197 -2.8555 2.00000 198 -2.8119 2.00000 199 -2.7927 2.00000 200 -2.7385 2.00000 201 -2.7305 2.00000 202 -2.6850 2.00000 203 -2.5830 2.00000 204 -2.5686 2.00000 205 -2.5523 2.00000 206 -2.5390 2.00000 207 -2.5201 2.00000 208 -2.4883 2.00000 209 -2.4251 2.00000 210 -2.3727 2.00000 211 -2.3354 2.00000 212 -2.2852 2.00000 213 -2.2758 2.00000 214 -2.2750 2.00000 215 -2.2106 2.00000 216 -2.2051 2.00000 217 -2.2015 2.00000 218 -2.1134 2.00000 219 -2.0755 2.00000 220 -2.0320 2.00000 221 -1.9617 2.00000 222 -1.9571 2.00000 223 -1.9127 2.00000 224 -1.7991 2.00000 225 -1.7775 2.00000 226 -1.7708 2.00000 227 -1.7464 2.00000 228 -1.7098 2.00000 229 -1.6004 2.00000 230 -1.5757 2.00000 231 -1.5498 2.00000 232 -1.5291 2.00000 233 -1.5287 2.00000 234 -1.4632 2.00000 235 -1.4132 2.00000 236 -1.3999 2.00000 237 -1.3535 2.00000 238 -1.2890 2.00000 239 -1.2753 2.00000 240 -1.2633 2.00000 241 -1.2389 2.00000 242 -1.2055 2.00000 243 -1.1869 2.00000 244 -1.1847 2.00000 245 -1.1454 2.00000 246 -1.1328 2.00000 247 -1.0867 2.00000 248 -1.0845 2.00000 249 -1.0712 2.00000 250 -1.0498 2.00000 251 -1.0275 2.00000 252 -1.0081 2.00000 253 -0.9725 2.00000 254 -0.9672 2.00000 255 -0.9452 2.00000 256 -0.9167 2.00000 257 -0.9164 2.00000 258 -0.9048 2.00000 259 -0.9036 2.00000 260 -0.8949 2.00000 261 -0.8775 2.00000 262 -0.8401 2.00000 263 -0.8384 2.00000 264 -0.8123 2.00000 265 -0.7983 2.00000 266 -0.7764 2.00000 267 -0.7749 2.00000 268 -0.7252 2.00000 269 -0.7088 2.00000 270 -0.7008 2.00000 271 -0.6914 2.00000 272 -0.6765 2.00000 273 -0.6553 2.00000 274 -0.6501 2.00000 275 -0.5895 2.00000 276 -0.5668 2.00000 277 -0.5625 2.00000 278 -0.4874 2.00000 279 -0.3750 2.00000 280 -0.3561 2.00000 281 5.1725 0.00000 282 5.3918 0.00000 283 5.4410 0.00000 284 5.9745 0.00000 285 6.5264 0.00000 286 6.6582 0.00000 287 6.8637 0.00000 288 6.9365 0.00000 289 6.9490 0.00000 290 7.1057 0.00000 291 7.1205 0.00000 292 7.1366 0.00000 293 7.2595 0.00000 294 7.3442 0.00000 295 7.3611 0.00000 296 7.3813 0.00000 297 7.4039 0.00000 298 7.4547 0.00000 299 7.4564 0.00000 300 7.5386 0.00000 301 7.5608 0.00000 302 7.7272 0.00000 303 7.7507 0.00000 304 7.7557 0.00000 305 7.7734 0.00000 306 7.8203 0.00000 307 7.8395 0.00000 308 7.9083 0.00000 309 7.9229 0.00000 310 7.9395 0.00000 311 7.9664 0.00000 312 7.9766 0.00000 313 8.0330 0.00000 314 8.0507 0.00000 315 8.0674 0.00000 316 8.0831 0.00000 317 8.1376 0.00000 318 8.1566 0.00000 319 8.1792 0.00000 320 8.2383 0.00000 321 8.2465 0.00000 322 8.2524 0.00000 323 8.3935 0.00000 324 8.4191 0.00000 325 8.4355 0.00000 326 8.4478 0.00000 327 8.4889 0.00000 328 8.4915 0.00000 329 8.5797 0.00000 330 8.5885 0.00000 331 8.6248 0.00000 332 8.6676 0.00000 333 8.6895 0.00000 334 8.7465 0.00000 335 8.7522 0.00000 336 8.7883 0.00000 337 8.7977 0.00000 338 8.8083 0.00000 339 8.8220 0.00000 340 8.8375 0.00000 341 8.8972 0.00000 342 8.8981 0.00000 343 8.9190 0.00000 344 9.0398 0.00000 345 9.0508 0.00000 346 9.0509 0.00000 347 9.0566 0.00000 348 9.0901 0.00000 349 9.1290 0.00000 350 9.2189 0.00000 351 9.2315 0.00000 352 9.2420 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0056 2.00000 2 -28.0056 2.00000 3 -27.6408 2.00000 4 -27.6407 2.00000 5 -27.5467 2.00000 6 -27.5467 2.00000 7 -27.5404 2.00000 8 -27.5403 2.00000 9 -23.4837 2.00000 10 -23.4742 2.00000 11 -23.4146 2.00000 12 -23.4114 2.00000 13 -23.1077 2.00000 14 -23.1022 2.00000 15 -23.0488 2.00000 16 -23.0441 2.00000 17 -20.0403 2.00000 18 -20.0144 2.00000 19 -19.9495 2.00000 20 -19.9157 2.00000 21 -19.7873 2.00000 22 -19.7780 2.00000 23 -19.7330 2.00000 24 -19.7302 2.00000 25 -19.6801 2.00000 26 -19.6634 2.00000 27 -19.6266 2.00000 28 -19.6232 2.00000 29 -19.5652 2.00000 30 -19.5607 2.00000 31 -19.5529 2.00000 32 -19.5462 2.00000 33 -19.5269 2.00000 34 -19.4994 2.00000 35 -19.4919 2.00000 36 -19.4754 2.00000 37 -19.3140 2.00000 38 -19.2869 2.00000 39 -19.2405 2.00000 40 -19.2403 2.00000 41 -19.2268 2.00000 42 -19.2239 2.00000 43 -19.1925 2.00000 44 -19.1881 2.00000 45 -19.1808 2.00000 46 -19.1662 2.00000 47 -19.1209 2.00000 48 -19.1192 2.00000 49 -19.1021 2.00000 50 -19.0654 2.00000 51 -18.9519 2.00000 52 -18.9161 2.00000 53 -18.9139 2.00000 54 -18.9061 2.00000 55 -18.8697 2.00000 56 -18.8535 2.00000 57 -18.8511 2.00000 58 -18.8510 2.00000 59 -18.8113 2.00000 60 -18.7919 2.00000 61 -18.7568 2.00000 62 -18.7334 2.00000 63 -13.4447 2.00000 64 -13.4442 2.00000 65 -12.8826 2.00000 66 -12.8771 2.00000 67 -12.8193 2.00000 68 -12.8181 2.00000 69 -12.7382 2.00000 70 -12.7340 2.00000 71 -11.5188 2.00000 72 -11.5182 2.00000 73 -11.5110 2.00000 74 -11.5091 2.00000 75 -11.4823 2.00000 76 -11.4818 2.00000 77 -11.1819 2.00000 78 -11.1769 2.00000 79 -11.1558 2.00000 80 -11.1501 2.00000 81 -11.1488 2.00000 82 -11.1448 2.00000 83 -11.1269 2.00000 84 -11.1224 2.00000 85 -11.0961 2.00000 86 -11.0927 2.00000 87 -11.0679 2.00000 88 -11.0633 2.00000 89 -11.0429 2.00000 90 -11.0397 2.00000 91 -11.0391 2.00000 92 -11.0375 2.00000 93 -11.0281 2.00000 94 -11.0255 2.00000 95 -9.4536 2.00000 96 -9.2620 2.00000 97 -9.2415 2.00000 98 -9.0824 2.00000 99 -9.0581 2.00000 100 -8.8794 2.00000 101 -8.8773 2.00000 102 -8.7198 2.00000 103 -8.0677 2.00000 104 -7.9986 2.00000 105 -7.9135 2.00000 106 -7.7159 2.00000 107 -7.7098 2.00000 108 -7.6834 2.00000 109 -7.6589 2.00000 110 -7.6266 2.00000 111 -7.5995 2.00000 112 -7.5121 2.00000 113 -7.4926 2.00000 114 -7.4632 2.00000 115 -7.4397 2.00000 116 -7.4261 2.00000 117 -7.3976 2.00000 118 -7.3361 2.00000 119 -7.3148 2.00000 120 -7.2951 2.00000 121 -7.2906 2.00000 122 -7.1957 2.00000 123 -7.1465 2.00000 124 -7.0868 2.00000 125 -7.0424 2.00000 126 -6.9390 2.00000 127 -6.9148 2.00000 128 -6.9032 2.00000 129 -6.7474 2.00000 130 -6.7291 2.00000 131 -6.6749 2.00000 132 -6.6497 2.00000 133 -6.5924 2.00000 134 -6.5893 2.00000 135 -6.5598 2.00000 136 -6.5137 2.00000 137 -6.4044 2.00000 138 -6.3454 2.00000 139 -6.2788 2.00000 140 -6.2782 2.00000 141 -6.2664 2.00000 142 -6.1637 2.00000 143 -6.1349 2.00000 144 -6.1272 2.00000 145 -5.9412 2.00000 146 -5.9221 2.00000 147 -5.7418 2.00000 148 -5.6988 2.00000 149 -5.3677 2.00000 150 -5.2938 2.00000 151 -5.1697 2.00000 152 -5.1447 2.00000 153 -4.9834 2.00000 154 -4.8843 2.00000 155 -4.8498 2.00000 156 -4.8164 2.00000 157 -4.7963 2.00000 158 -4.6766 2.00000 159 -4.6748 2.00000 160 -4.6258 2.00000 161 -4.5992 2.00000 162 -4.5823 2.00000 163 -4.4779 2.00000 164 -4.3734 2.00000 165 -4.3135 2.00000 166 -4.2744 2.00000 167 -4.2342 2.00000 168 -4.2062 2.00000 169 -3.8208 2.00000 170 -3.8147 2.00000 171 -3.7768 2.00000 172 -3.6732 2.00000 173 -3.6098 2.00000 174 -3.5799 2.00000 175 -3.5207 2.00000 176 -3.4777 2.00000 177 -3.3996 2.00000 178 -3.3696 2.00000 179 -3.3600 2.00000 180 -3.3050 2.00000 181 -3.2897 2.00000 182 -3.2775 2.00000 183 -3.2156 2.00000 184 -3.2010 2.00000 185 -3.1975 2.00000 186 -3.1969 2.00000 187 -3.1532 2.00000 188 -3.1522 2.00000 189 -3.1367 2.00000 190 -3.1236 2.00000 191 -3.0757 2.00000 192 -3.0517 2.00000 193 -3.0447 2.00000 194 -2.9797 2.00000 195 -2.9384 2.00000 196 -2.9230 2.00000 197 -2.8907 2.00000 198 -2.8692 2.00000 199 -2.8106 2.00000 200 -2.7720 2.00000 201 -2.7470 2.00000 202 -2.6694 2.00000 203 -2.6248 2.00000 204 -2.6077 2.00000 205 -2.6069 2.00000 206 -2.5981 2.00000 207 -2.5326 2.00000 208 -2.5170 2.00000 209 -2.3967 2.00000 210 -2.3848 2.00000 211 -2.3341 2.00000 212 -2.3293 2.00000 213 -2.2470 2.00000 214 -2.2452 2.00000 215 -2.2097 2.00000 216 -2.1924 2.00000 217 -2.1532 2.00000 218 -2.0409 2.00000 219 -2.0126 2.00000 220 -2.0095 2.00000 221 -1.9587 2.00000 222 -1.9526 2.00000 223 -1.8684 2.00000 224 -1.7866 2.00000 225 -1.7605 2.00000 226 -1.7549 2.00000 227 -1.7526 2.00000 228 -1.7475 2.00000 229 -1.5683 2.00000 230 -1.5648 2.00000 231 -1.5465 2.00000 232 -1.5463 2.00000 233 -1.5218 2.00000 234 -1.4895 2.00000 235 -1.4359 2.00000 236 -1.4130 2.00000 237 -1.3427 2.00000 238 -1.3153 2.00000 239 -1.2835 2.00000 240 -1.2390 2.00000 241 -1.2102 2.00000 242 -1.1994 2.00000 243 -1.1913 2.00000 244 -1.1848 2.00000 245 -1.1547 2.00000 246 -1.1277 2.00000 247 -1.0897 2.00000 248 -1.0791 2.00000 249 -1.0631 2.00000 250 -1.0420 2.00000 251 -1.0093 2.00000 252 -1.0064 2.00000 253 -0.9808 2.00000 254 -0.9501 2.00000 255 -0.9414 2.00000 256 -0.9392 2.00000 257 -0.9197 2.00000 258 -0.9188 2.00000 259 -0.9041 2.00000 260 -0.9020 2.00000 261 -0.8686 2.00000 262 -0.8663 2.00000 263 -0.8522 2.00000 264 -0.8341 2.00000 265 -0.8178 2.00000 266 -0.7938 2.00000 267 -0.7575 2.00000 268 -0.7516 2.00000 269 -0.7364 2.00000 270 -0.7364 2.00000 271 -0.7316 2.00000 272 -0.6659 2.00000 273 -0.6504 2.00000 274 -0.6478 2.00000 275 -0.5783 2.00000 276 -0.5592 2.00000 277 -0.5566 2.00000 278 -0.5268 2.00000 279 -0.3736 2.00000 280 -0.3456 2.00000 281 5.2090 0.00000 282 5.4595 0.00000 283 6.2099 0.00000 284 6.2213 0.00000 285 6.3492 0.00000 286 6.4255 0.00000 287 6.5581 0.00000 288 6.7671 0.00000 289 6.7949 0.00000 290 6.8732 0.00000 291 7.0239 0.00000 292 7.0627 0.00000 293 7.1232 0.00000 294 7.1313 0.00000 295 7.2620 0.00000 296 7.3156 0.00000 297 7.3283 0.00000 298 7.3534 0.00000 299 7.3730 0.00000 300 7.6073 0.00000 301 7.6140 0.00000 302 7.6324 0.00000 303 7.7341 0.00000 304 7.7591 0.00000 305 7.7796 0.00000 306 7.8338 0.00000 307 7.8722 0.00000 308 7.9317 0.00000 309 7.9564 0.00000 310 8.0356 0.00000 311 8.0371 0.00000 312 8.0610 0.00000 313 8.0792 0.00000 314 8.0856 0.00000 315 8.1136 0.00000 316 8.1612 0.00000 317 8.2252 0.00000 318 8.2401 0.00000 319 8.2480 0.00000 320 8.2856 0.00000 321 8.3294 0.00000 322 8.3757 0.00000 323 8.3978 0.00000 324 8.4075 0.00000 325 8.4983 0.00000 326 8.5286 0.00000 327 8.5304 0.00000 328 8.5364 0.00000 329 8.5457 0.00000 330 8.5709 0.00000 331 8.5951 0.00000 332 8.7419 0.00000 333 8.7569 0.00000 334 8.7621 0.00000 335 8.7950 0.00000 336 8.7975 0.00000 337 8.8321 0.00000 338 8.8745 0.00000 339 8.8824 0.00000 340 8.9035 0.00000 341 8.9167 0.00000 342 8.9280 0.00000 343 8.9877 0.00000 344 8.9956 0.00000 345 9.0628 0.00000 346 9.0894 0.00000 347 9.0970 0.00000 348 9.1209 0.00000 349 9.1299 0.00000 350 9.1398 0.00000 351 9.2378 0.00000 352 9.2744 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0056 2.00000 2 -28.0056 2.00000 3 -27.6408 2.00000 4 -27.6408 2.00000 5 -27.5467 2.00000 6 -27.5467 2.00000 7 -27.5404 2.00000 8 -27.5404 2.00000 9 -23.4829 2.00000 10 -23.4750 2.00000 11 -23.4155 2.00000 12 -23.4105 2.00000 13 -23.1082 2.00000 14 -23.1017 2.00000 15 -23.0483 2.00000 16 -23.0447 2.00000 17 -20.0402 2.00000 18 -20.0147 2.00000 19 -19.9494 2.00000 20 -19.9163 2.00000 21 -19.7855 2.00000 22 -19.7773 2.00000 23 -19.7336 2.00000 24 -19.7328 2.00000 25 -19.6788 2.00000 26 -19.6641 2.00000 27 -19.6264 2.00000 28 -19.6249 2.00000 29 -19.5640 2.00000 30 -19.5630 2.00000 31 -19.5558 2.00000 32 -19.5423 2.00000 33 -19.5264 2.00000 34 -19.4972 2.00000 35 -19.4958 2.00000 36 -19.4742 2.00000 37 -19.3104 2.00000 38 -19.2902 2.00000 39 -19.2446 2.00000 40 -19.2353 2.00000 41 -19.2282 2.00000 42 -19.2256 2.00000 43 -19.1916 2.00000 44 -19.1891 2.00000 45 -19.1798 2.00000 46 -19.1678 2.00000 47 -19.1240 2.00000 48 -19.1155 2.00000 49 -19.0950 2.00000 50 -19.0707 2.00000 51 -18.9532 2.00000 52 -18.9162 2.00000 53 -18.9132 2.00000 54 -18.9064 2.00000 55 -18.8702 2.00000 56 -18.8529 2.00000 57 -18.8516 2.00000 58 -18.8500 2.00000 59 -18.8116 2.00000 60 -18.7921 2.00000 61 -18.7569 2.00000 62 -18.7336 2.00000 63 -13.4446 2.00000 64 -13.4442 2.00000 65 -12.8801 2.00000 66 -12.8798 2.00000 67 -12.8190 2.00000 68 -12.8183 2.00000 69 -12.7360 2.00000 70 -12.7359 2.00000 71 -11.5188 2.00000 72 -11.5184 2.00000 73 -11.5104 2.00000 74 -11.5096 2.00000 75 -11.4822 2.00000 76 -11.4819 2.00000 77 -11.1798 2.00000 78 -11.1797 2.00000 79 -11.1554 2.00000 80 -11.1551 2.00000 81 -11.1436 2.00000 82 -11.1435 2.00000 83 -11.1261 2.00000 84 -11.1258 2.00000 85 -11.0941 2.00000 86 -11.0940 2.00000 87 -11.0656 2.00000 88 -11.0654 2.00000 89 -11.0415 2.00000 90 -11.0412 2.00000 91 -11.0386 2.00000 92 -11.0384 2.00000 93 -11.0268 2.00000 94 -11.0266 2.00000 95 -9.4537 2.00000 96 -9.2614 2.00000 97 -9.2397 2.00000 98 -9.0780 2.00000 99 -9.0577 2.00000 100 -8.8903 2.00000 101 -8.8772 2.00000 102 -8.7159 2.00000 103 -8.0649 2.00000 104 -8.0020 2.00000 105 -7.9115 2.00000 106 -7.7218 2.00000 107 -7.7187 2.00000 108 -7.6694 2.00000 109 -7.6552 2.00000 110 -7.6235 2.00000 111 -7.5750 2.00000 112 -7.5694 2.00000 113 -7.5145 2.00000 114 -7.4482 2.00000 115 -7.4291 2.00000 116 -7.3925 2.00000 117 -7.3790 2.00000 118 -7.3626 2.00000 119 -7.3104 2.00000 120 -7.2939 2.00000 121 -7.2782 2.00000 122 -7.1989 2.00000 123 -7.1586 2.00000 124 -7.0811 2.00000 125 -7.0655 2.00000 126 -6.9305 2.00000 127 -6.9028 2.00000 128 -6.8945 2.00000 129 -6.7686 2.00000 130 -6.7315 2.00000 131 -6.6827 2.00000 132 -6.6778 2.00000 133 -6.5866 2.00000 134 -6.5608 2.00000 135 -6.5502 2.00000 136 -6.5385 2.00000 137 -6.3858 2.00000 138 -6.3098 2.00000 139 -6.3043 2.00000 140 -6.2853 2.00000 141 -6.2617 2.00000 142 -6.1553 2.00000 143 -6.1519 2.00000 144 -6.1271 2.00000 145 -5.9365 2.00000 146 -5.9251 2.00000 147 -5.7293 2.00000 148 -5.7126 2.00000 149 -5.3427 2.00000 150 -5.3031 2.00000 151 -5.1740 2.00000 152 -5.1678 2.00000 153 -4.9401 2.00000 154 -4.9381 2.00000 155 -4.8251 2.00000 156 -4.8008 2.00000 157 -4.7702 2.00000 158 -4.7395 2.00000 159 -4.6383 2.00000 160 -4.6160 2.00000 161 -4.6149 2.00000 162 -4.5880 2.00000 163 -4.4383 2.00000 164 -4.4277 2.00000 165 -4.3117 2.00000 166 -4.2816 2.00000 167 -4.2397 2.00000 168 -4.2000 2.00000 169 -3.8243 2.00000 170 -3.8197 2.00000 171 -3.7716 2.00000 172 -3.6612 2.00000 173 -3.5995 2.00000 174 -3.5954 2.00000 175 -3.5297 2.00000 176 -3.4642 2.00000 177 -3.3858 2.00000 178 -3.3594 2.00000 179 -3.3534 2.00000 180 -3.3348 2.00000 181 -3.3109 2.00000 182 -3.2596 2.00000 183 -3.2313 2.00000 184 -3.2177 2.00000 185 -3.1964 2.00000 186 -3.1810 2.00000 187 -3.1697 2.00000 188 -3.1360 2.00000 189 -3.1227 2.00000 190 -3.1079 2.00000 191 -3.0748 2.00000 192 -3.0616 2.00000 193 -3.0384 2.00000 194 -2.9684 2.00000 195 -2.9360 2.00000 196 -2.9122 2.00000 197 -2.8771 2.00000 198 -2.8647 2.00000 199 -2.7846 2.00000 200 -2.7791 2.00000 201 -2.7450 2.00000 202 -2.7379 2.00000 203 -2.6292 2.00000 204 -2.6244 2.00000 205 -2.6022 2.00000 206 -2.5799 2.00000 207 -2.5339 2.00000 208 -2.5227 2.00000 209 -2.3893 2.00000 210 -2.3560 2.00000 211 -2.3356 2.00000 212 -2.3246 2.00000 213 -2.2611 2.00000 214 -2.2537 2.00000 215 -2.1932 2.00000 216 -2.1862 2.00000 217 -2.1703 2.00000 218 -2.0565 2.00000 219 -2.0412 2.00000 220 -1.9737 2.00000 221 -1.9621 2.00000 222 -1.9505 2.00000 223 -1.8751 2.00000 224 -1.7767 2.00000 225 -1.7763 2.00000 226 -1.7678 2.00000 227 -1.7592 2.00000 228 -1.7449 2.00000 229 -1.5741 2.00000 230 -1.5580 2.00000 231 -1.5520 2.00000 232 -1.5412 2.00000 233 -1.4967 2.00000 234 -1.4826 2.00000 235 -1.4405 2.00000 236 -1.4063 2.00000 237 -1.3467 2.00000 238 -1.3258 2.00000 239 -1.2822 2.00000 240 -1.2341 2.00000 241 -1.2137 2.00000 242 -1.1995 2.00000 243 -1.1910 2.00000 244 -1.1849 2.00000 245 -1.1436 2.00000 246 -1.1319 2.00000 247 -1.1118 2.00000 248 -1.0678 2.00000 249 -1.0655 2.00000 250 -1.0346 2.00000 251 -1.0110 2.00000 252 -0.9979 2.00000 253 -0.9924 2.00000 254 -0.9860 2.00000 255 -0.9477 2.00000 256 -0.9441 2.00000 257 -0.9184 2.00000 258 -0.9047 2.00000 259 -0.9032 2.00000 260 -0.8863 2.00000 261 -0.8590 2.00000 262 -0.8495 2.00000 263 -0.8292 2.00000 264 -0.8196 2.00000 265 -0.8074 2.00000 266 -0.7987 2.00000 267 -0.7887 2.00000 268 -0.7555 2.00000 269 -0.7346 2.00000 270 -0.7296 2.00000 271 -0.7247 2.00000 272 -0.6799 2.00000 273 -0.6591 2.00000 274 -0.6502 2.00000 275 -0.5941 2.00000 276 -0.5806 2.00000 277 -0.5673 2.00000 278 -0.4727 2.00000 279 -0.3749 2.00000 280 -0.3643 2.00000 281 5.3763 0.00000 282 5.6890 0.00000 283 5.7946 0.00000 284 5.8666 0.00000 285 6.4050 0.00000 286 6.4705 0.00000 287 6.6028 0.00000 288 6.7361 0.00000 289 6.7524 0.00000 290 6.8984 0.00000 291 7.0928 0.00000 292 7.0999 0.00000 293 7.1537 0.00000 294 7.2692 0.00000 295 7.2879 0.00000 296 7.3696 0.00000 297 7.3742 0.00000 298 7.4642 0.00000 299 7.5080 0.00000 300 7.5158 0.00000 301 7.5862 0.00000 302 7.6511 0.00000 303 7.6544 0.00000 304 7.7940 0.00000 305 7.8286 0.00000 306 7.8372 0.00000 307 7.8786 0.00000 308 7.9129 0.00000 309 7.9212 0.00000 310 7.9534 0.00000 311 8.0266 0.00000 312 8.0287 0.00000 313 8.0648 0.00000 314 8.1122 0.00000 315 8.1266 0.00000 316 8.1569 0.00000 317 8.1963 0.00000 318 8.1999 0.00000 319 8.2548 0.00000 320 8.2570 0.00000 321 8.3702 0.00000 322 8.3763 0.00000 323 8.4062 0.00000 324 8.4193 0.00000 325 8.4622 0.00000 326 8.4673 0.00000 327 8.5087 0.00000 328 8.5147 0.00000 329 8.5428 0.00000 330 8.5741 0.00000 331 8.6259 0.00000 332 8.6317 0.00000 333 8.6897 0.00000 334 8.7030 0.00000 335 8.7666 0.00000 336 8.7865 0.00000 337 8.8163 0.00000 338 8.8172 0.00000 339 8.8516 0.00000 340 8.9294 0.00000 341 8.9451 0.00000 342 8.9902 0.00000 343 9.0383 0.00000 344 9.0406 0.00000 345 9.0909 0.00000 346 9.1030 0.00000 347 9.1529 0.00000 348 9.1591 0.00000 349 9.1706 0.00000 350 9.1786 0.00000 351 9.1975 0.00000 352 9.2725 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0056 2.00000 2 -28.0056 2.00000 3 -27.6408 2.00000 4 -27.6407 2.00000 5 -27.5467 2.00000 6 -27.5467 2.00000 7 -27.5404 2.00000 8 -27.5403 2.00000 9 -23.4821 2.00000 10 -23.4758 2.00000 11 -23.4164 2.00000 12 -23.4097 2.00000 13 -23.1088 2.00000 14 -23.1011 2.00000 15 -23.0478 2.00000 16 -23.0453 2.00000 17 -20.0409 2.00000 18 -20.0139 2.00000 19 -19.9497 2.00000 20 -19.9157 2.00000 21 -19.7838 2.00000 22 -19.7778 2.00000 23 -19.7363 2.00000 24 -19.7328 2.00000 25 -19.6767 2.00000 26 -19.6646 2.00000 27 -19.6268 2.00000 28 -19.6255 2.00000 29 -19.5644 2.00000 30 -19.5620 2.00000 31 -19.5585 2.00000 32 -19.5393 2.00000 33 -19.5266 2.00000 34 -19.4993 2.00000 35 -19.4958 2.00000 36 -19.4728 2.00000 37 -19.3061 2.00000 38 -19.2926 2.00000 39 -19.2502 2.00000 40 -19.2303 2.00000 41 -19.2301 2.00000 42 -19.2266 2.00000 43 -19.1941 2.00000 44 -19.1844 2.00000 45 -19.1800 2.00000 46 -19.1705 2.00000 47 -19.1276 2.00000 48 -19.1068 2.00000 49 -19.0923 2.00000 50 -19.0758 2.00000 51 -18.9525 2.00000 52 -18.9161 2.00000 53 -18.9143 2.00000 54 -18.9070 2.00000 55 -18.8709 2.00000 56 -18.8521 2.00000 57 -18.8518 2.00000 58 -18.8493 2.00000 59 -18.8115 2.00000 60 -18.7921 2.00000 61 -18.7570 2.00000 62 -18.7337 2.00000 63 -13.4451 2.00000 64 -13.4438 2.00000 65 -12.8823 2.00000 66 -12.8776 2.00000 67 -12.8201 2.00000 68 -12.8171 2.00000 69 -12.7382 2.00000 70 -12.7337 2.00000 71 -11.5188 2.00000 72 -11.5185 2.00000 73 -11.5118 2.00000 74 -11.5083 2.00000 75 -11.4821 2.00000 76 -11.4819 2.00000 77 -11.1818 2.00000 78 -11.1771 2.00000 79 -11.1554 2.00000 80 -11.1509 2.00000 81 -11.1495 2.00000 82 -11.1443 2.00000 83 -11.1278 2.00000 84 -11.1218 2.00000 85 -11.0957 2.00000 86 -11.0936 2.00000 87 -11.0682 2.00000 88 -11.0628 2.00000 89 -11.0432 2.00000 90 -11.0398 2.00000 91 -11.0393 2.00000 92 -11.0372 2.00000 93 -11.0281 2.00000 94 -11.0253 2.00000 95 -9.4537 2.00000 96 -9.2599 2.00000 97 -9.2373 2.00000 98 -9.0669 2.00000 99 -9.0668 2.00000 100 -8.8911 2.00000 101 -8.8866 2.00000 102 -8.7111 2.00000 103 -8.0683 2.00000 104 -7.9972 2.00000 105 -7.9105 2.00000 106 -7.7425 2.00000 107 -7.7061 2.00000 108 -7.6762 2.00000 109 -7.6515 2.00000 110 -7.6151 2.00000 111 -7.6143 2.00000 112 -7.5122 2.00000 113 -7.5022 2.00000 114 -7.4605 2.00000 115 -7.4380 2.00000 116 -7.4100 2.00000 117 -7.3885 2.00000 118 -7.3251 2.00000 119 -7.3077 2.00000 120 -7.3051 2.00000 121 -7.2793 2.00000 122 -7.1846 2.00000 123 -7.1840 2.00000 124 -7.1029 2.00000 125 -7.0400 2.00000 126 -6.9195 2.00000 127 -6.9011 2.00000 128 -6.8872 2.00000 129 -6.7871 2.00000 130 -6.7544 2.00000 131 -6.6669 2.00000 132 -6.6346 2.00000 133 -6.6315 2.00000 134 -6.6226 2.00000 135 -6.5275 2.00000 136 -6.5048 2.00000 137 -6.3683 2.00000 138 -6.3108 2.00000 139 -6.3050 2.00000 140 -6.2839 2.00000 141 -6.2613 2.00000 142 -6.1826 2.00000 143 -6.1322 2.00000 144 -6.1259 2.00000 145 -5.9522 2.00000 146 -5.9050 2.00000 147 -5.7293 2.00000 148 -5.7204 2.00000 149 -5.3539 2.00000 150 -5.2468 2.00000 151 -5.2140 2.00000 152 -5.1639 2.00000 153 -4.9639 2.00000 154 -4.9312 2.00000 155 -4.8263 2.00000 156 -4.8159 2.00000 157 -4.7819 2.00000 158 -4.6715 2.00000 159 -4.6579 2.00000 160 -4.6173 2.00000 161 -4.6038 2.00000 162 -4.5920 2.00000 163 -4.4828 2.00000 164 -4.4117 2.00000 165 -4.3051 2.00000 166 -4.2899 2.00000 167 -4.2353 2.00000 168 -4.2055 2.00000 169 -3.8203 2.00000 170 -3.8177 2.00000 171 -3.7833 2.00000 172 -3.6560 2.00000 173 -3.6178 2.00000 174 -3.5843 2.00000 175 -3.4949 2.00000 176 -3.4562 2.00000 177 -3.3910 2.00000 178 -3.3701 2.00000 179 -3.3528 2.00000 180 -3.3299 2.00000 181 -3.3020 2.00000 182 -3.2815 2.00000 183 -3.2458 2.00000 184 -3.2113 2.00000 185 -3.1840 2.00000 186 -3.1728 2.00000 187 -3.1592 2.00000 188 -3.1233 2.00000 189 -3.1154 2.00000 190 -3.1047 2.00000 191 -3.0930 2.00000 192 -3.0630 2.00000 193 -3.0335 2.00000 194 -2.9963 2.00000 195 -2.9490 2.00000 196 -2.9400 2.00000 197 -2.8706 2.00000 198 -2.8327 2.00000 199 -2.7935 2.00000 200 -2.7673 2.00000 201 -2.7343 2.00000 202 -2.7269 2.00000 203 -2.6341 2.00000 204 -2.6243 2.00000 205 -2.6091 2.00000 206 -2.5675 2.00000 207 -2.5287 2.00000 208 -2.5146 2.00000 209 -2.4274 2.00000 210 -2.3475 2.00000 211 -2.3253 2.00000 212 -2.3201 2.00000 213 -2.2763 2.00000 214 -2.2454 2.00000 215 -2.2042 2.00000 216 -2.1738 2.00000 217 -2.1649 2.00000 218 -2.0697 2.00000 219 -2.0018 2.00000 220 -1.9984 2.00000 221 -1.9729 2.00000 222 -1.9604 2.00000 223 -1.8785 2.00000 224 -1.7979 2.00000 225 -1.7701 2.00000 226 -1.7657 2.00000 227 -1.7611 2.00000 228 -1.7492 2.00000 229 -1.5697 2.00000 230 -1.5536 2.00000 231 -1.5504 2.00000 232 -1.5421 2.00000 233 -1.4843 2.00000 234 -1.4807 2.00000 235 -1.4328 2.00000 236 -1.4027 2.00000 237 -1.3484 2.00000 238 -1.3135 2.00000 239 -1.2734 2.00000 240 -1.2671 2.00000 241 -1.2244 2.00000 242 -1.2203 2.00000 243 -1.1943 2.00000 244 -1.1900 2.00000 245 -1.1622 2.00000 246 -1.1439 2.00000 247 -1.0900 2.00000 248 -1.0823 2.00000 249 -1.0483 2.00000 250 -1.0235 2.00000 251 -1.0126 2.00000 252 -0.9998 2.00000 253 -0.9632 2.00000 254 -0.9490 2.00000 255 -0.9396 2.00000 256 -0.9227 2.00000 257 -0.9217 2.00000 258 -0.9208 2.00000 259 -0.8983 2.00000 260 -0.8757 2.00000 261 -0.8754 2.00000 262 -0.8722 2.00000 263 -0.8600 2.00000 264 -0.8254 2.00000 265 -0.8238 2.00000 266 -0.7859 2.00000 267 -0.7696 2.00000 268 -0.7402 2.00000 269 -0.7300 2.00000 270 -0.7234 2.00000 271 -0.7215 2.00000 272 -0.6884 2.00000 273 -0.6573 2.00000 274 -0.6531 2.00000 275 -0.6076 2.00000 276 -0.5962 2.00000 277 -0.5602 2.00000 278 -0.4832 2.00000 279 -0.3640 2.00000 280 -0.3598 2.00000 281 5.4606 0.00000 282 5.7148 0.00000 283 5.9447 0.00000 284 5.9823 0.00000 285 6.0412 0.00000 286 6.2221 0.00000 287 6.3484 0.00000 288 6.7169 0.00000 289 6.9958 0.00000 290 7.0073 0.00000 291 7.1523 0.00000 292 7.2172 0.00000 293 7.2232 0.00000 294 7.2736 0.00000 295 7.3304 0.00000 296 7.3826 0.00000 297 7.3891 0.00000 298 7.3945 0.00000 299 7.4530 0.00000 300 7.5875 0.00000 301 7.6243 0.00000 302 7.6604 0.00000 303 7.7520 0.00000 304 7.7605 0.00000 305 7.7830 0.00000 306 7.8491 0.00000 307 7.8862 0.00000 308 7.8904 0.00000 309 7.9132 0.00000 310 7.9870 0.00000 311 8.0045 0.00000 312 8.0462 0.00000 313 8.0929 0.00000 314 8.1059 0.00000 315 8.1457 0.00000 316 8.1461 0.00000 317 8.1538 0.00000 318 8.2235 0.00000 319 8.2262 0.00000 320 8.2664 0.00000 321 8.3008 0.00000 322 8.3317 0.00000 323 8.3521 0.00000 324 8.3733 0.00000 325 8.4179 0.00000 326 8.4425 0.00000 327 8.4620 0.00000 328 8.5497 0.00000 329 8.5686 0.00000 330 8.6185 0.00000 331 8.6337 0.00000 332 8.6804 0.00000 333 8.7141 0.00000 334 8.7659 0.00000 335 8.7664 0.00000 336 8.7729 0.00000 337 8.7960 0.00000 338 8.8675 0.00000 339 8.8695 0.00000 340 8.8862 0.00000 341 8.9182 0.00000 342 8.9194 0.00000 343 8.9564 0.00000 344 9.0438 0.00000 345 9.0536 0.00000 346 9.0872 0.00000 347 9.1896 0.00000 348 9.2015 0.00000 349 9.2116 0.00000 350 9.2235 0.00000 351 9.2563 0.00000 352 9.2705 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.147 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.147 -2.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.731 0.000 -0.000 -16.485 0.000 -0.000 -0.001 -0.001 0.000 -16.733 0.001 0.000 -16.487 0.001 -0.001 -0.001 -0.000 0.001 -16.732 -0.000 0.001 -16.487 0.000 0.000 -16.485 0.000 -0.000 -16.235 0.000 -0.000 -0.001 -0.001 0.000 -16.487 0.001 0.000 -16.238 0.001 -0.001 -0.001 -0.000 0.001 -16.487 -0.000 0.001 -16.237 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.222 0.000 0.088 0.015 0.000 -0.076 -0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.381 0.000 0.000 -1.353 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.017 0.088 0.000 3.229 -0.005 0.000 -1.234 0.013 0.000 0.000 0.034 -0.013 -0.005 -0.026 0.015 0.000 -0.005 3.321 0.000 0.013 -1.310 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.353 0.000 0.000 1.336 0.000 0.000 -0.028 -0.008 0.000 0.000 0.000 0.018 -0.076 0.000 -1.234 0.013 0.000 1.249 -0.021 0.000 0.000 -0.027 0.014 0.005 0.026 -0.001 0.000 0.013 -1.310 0.000 -0.021 1.311 0.000 0.000 0.014 0.009 0.011 0.000 0.000 0.035 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.005 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994308 Edisp (eV): -12.69358 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.63744 1159.63744 1159.63744 Ewald -5394.18297 -8311.73301 -7319.57827 -0.00000 0.00000 405.02935 Hartree 5852.24981 3877.59024 4324.74032 0.00001 0.00005 270.43901 E(xc) -2509.68625 -2514.19690 -2511.06366 0.00014 0.00002 1.23689 Local -8746.91951 -4060.81908 -5302.26341 0.00176 -0.00005 -651.11191 n-local -688.14310 -696.59233 -688.98857 -0.01470 -0.00028 -1.75007 augment 157.33935 170.20264 156.36989 -0.00194 0.00003 -0.76137 Kinetic 10183.83874 10390.59580 10193.99324 0.06269 0.00095 -23.32275 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.80290 -14.85224 -13.55897 -0.00000 0.00000 0.27812 ------------------------------------------------------------------------------------- Total 0.33062 -0.16744 -0.71198 0.00000 0.00000 0.03728 in kB 0.35574 -0.18017 -0.76608 0.00000 0.00000 0.04012 external pressure = -0.20 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1489.03 direct lattice vectors reciprocal lattice vectors 19.734029512 0.000000000 -0.099923884 0.050697282 -0.062507144 0.004620199 9.867014756 7.999085687 -0.049961942 0.000000000 0.125014288 0.000000000 -0.860049138 0.000000000 9.437288861 0.000536793 0.000000000 0.106011555 length of vectors 19.734282495 12.702198559 9.476397289 0.080614538 0.125014288 0.106012914 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.143E-04 0.506E+02 0.127E+03 0.471E-11 -.511E+02 0.587E+00 0.000E+00 0.499E+00 0.397E-02 0.195E-07 -.160E-02 0.128E+03 -.143E-04 -.506E+02 -.127E+03 -.203E-11 0.511E+02 -.587E+00 0.000E+00 -.499E+00 -.397E-02 -.195E-07 0.160E-02 -.133E+03 -.568E-05 0.578E+02 0.133E+03 0.942E-12 -.580E+02 0.726E+00 -.847E-21 0.222E+00 0.458E-02 0.235E-06 0.252E-04 0.133E+03 0.568E-05 -.578E+02 -.133E+03 0.990E-11 0.580E+02 -.726E+00 0.847E-21 -.222E+00 -.458E-02 -.235E-06 -.252E-04 -.348E+02 -.764E+02 -.643E+02 0.342E+02 0.758E+02 0.649E+02 0.480E+00 0.579E+00 -.474E+00 0.323E-02 -.751E-03 0.129E-02 0.348E+02 -.764E+02 0.643E+02 -.342E+02 0.758E+02 -.649E+02 -.480E+00 0.579E+00 0.474E+00 -.323E-02 -.751E-03 -.129E-02 0.348E+02 0.764E+02 0.643E+02 -.342E+02 -.758E+02 -.649E+02 -.480E+00 -.579E+00 0.474E+00 -.323E-02 0.751E-03 -.129E-02 -.348E+02 0.764E+02 -.643E+02 0.342E+02 -.758E+02 0.649E+02 0.480E+00 -.579E+00 -.474E+00 0.323E-02 0.751E-03 0.129E-02 -.733E-12 0.396E-13 -.210E-11 0.140E-11 0.891E-13 0.228E-12 -.379E-28 0.000E+00 0.202E-27 -.850E-13 -.277E-12 -.118E-11 0.389E-13 0.741E-13 0.427E-13 0.155E-11 -.896E-11 -.641E-11 -.366E-27 0.000E+00 0.000E+00 -.307E-12 -.214E-12 0.155E-11 -.601E-13 -.143E-13 -.343E-13 -.105E-11 0.227E-12 -.444E-12 0.126E-27 0.000E+00 0.000E+00 0.328E-12 0.643E-12 0.323E-12 -.435E-12 -.388E-12 0.187E-11 -.272E-11 -.365E-11 0.601E-11 -.108E-26 0.000E+00 0.000E+00 0.656E-12 -.299E-12 -.130E-11 -.145E+01 0.173E+01 0.407E+01 0.143E+01 -.158E+01 -.453E+01 0.111E-01 -.114E+00 0.447E+00 0.918E-05 -.125E-03 0.736E-03 0.145E+01 0.173E+01 -.407E+01 -.143E+01 -.158E+01 0.453E+01 -.111E-01 -.114E+00 -.447E+00 -.912E-05 -.125E-03 -.736E-03 0.145E+01 -.173E+01 -.407E+01 -.143E+01 0.158E+01 0.453E+01 -.111E-01 0.114E+00 -.447E+00 -.918E-05 0.125E-03 -.736E-03 -.145E+01 -.173E+01 0.407E+01 0.143E+01 0.158E+01 -.453E+01 0.111E-01 0.114E+00 0.447E+00 0.912E-05 0.125E-03 0.736E-03 -.559E+02 0.232E+00 -.323E+01 0.550E+02 -.189E+01 0.406E+01 0.938E+00 0.169E+01 -.837E+00 0.237E-02 -.127E-02 0.766E-03 0.559E+02 0.232E+00 0.323E+01 -.550E+02 -.189E+01 -.406E+01 -.938E+00 0.169E+01 0.837E+00 -.237E-02 -.127E-02 -.766E-03 0.559E+02 -.232E+00 0.323E+01 -.550E+02 0.189E+01 -.406E+01 -.938E+00 -.169E+01 0.837E+00 -.237E-02 0.127E-02 -.766E-03 -.559E+02 -.232E+00 -.323E+01 0.550E+02 0.189E+01 0.406E+01 0.938E+00 -.169E+01 -.837E+00 0.237E-02 0.127E-02 0.766E-03 0.455E+02 0.268E+01 0.100E+02 -.480E+02 -.163E+01 -.971E+01 0.244E+01 -.105E+01 -.292E+00 -.713E-02 0.226E-02 -.225E-02 -.455E+02 0.268E+01 -.100E+02 0.480E+02 -.163E+01 0.971E+01 -.244E+01 -.105E+01 0.292E+00 0.714E-02 0.226E-02 0.225E-02 -.455E+02 -.268E+01 -.100E+02 0.480E+02 0.163E+01 0.971E+01 -.244E+01 0.105E+01 0.292E+00 0.713E-02 -.226E-02 0.225E-02 0.455E+02 -.268E+01 0.100E+02 -.480E+02 0.163E+01 -.971E+01 0.244E+01 0.105E+01 -.292E+00 -.714E-02 -.226E-02 -.225E-02 0.149E+02 -.568E-05 -.553E+02 -.153E+02 -.544E-11 0.555E+02 0.405E+00 0.000E+00 -.219E+00 -.220E-03 0.281E-06 0.500E-02 -.149E+02 0.568E-05 0.553E+02 0.153E+02 0.837E-11 -.555E+02 -.405E+00 0.000E+00 0.219E+00 0.220E-03 -.281E-06 -.500E-02 0.318E+02 -.424E-05 0.748E+02 -.323E+02 -.773E-11 -.753E+02 0.578E+00 0.000E+00 0.605E+00 0.190E-02 0.207E-06 0.471E-02 -.318E+02 0.424E-05 -.748E+02 0.323E+02 0.534E-11 0.753E+02 -.578E+00 0.000E+00 -.605E+00 -.190E-02 -.207E-06 -.471E-02 0.195E+02 -.797E+02 0.293E+02 -.197E+02 0.799E+02 -.297E+02 0.275E+00 -.123E+00 0.340E+00 0.201E-02 -.468E-03 -.118E-02 -.195E+02 -.797E+02 -.293E+02 0.197E+02 0.799E+02 0.297E+02 -.275E+00 -.123E+00 -.340E+00 -.201E-02 -.468E-03 0.118E-02 -.195E+02 0.797E+02 -.293E+02 0.197E+02 -.799E+02 0.297E+02 -.275E+00 0.123E+00 -.340E+00 -.201E-02 0.468E-03 0.118E-02 0.195E+02 0.797E+02 0.293E+02 -.197E+02 -.799E+02 -.297E+02 0.275E+00 0.123E+00 0.340E+00 0.201E-02 0.468E-03 -.118E-02 0.272E+02 -.215E+03 0.970E+02 -.372E+02 0.251E+03 -.117E+03 0.101E+02 -.355E+02 0.197E+02 0.235E-02 0.288E-02 -.211E-02 -.272E+02 -.215E+03 -.970E+02 0.372E+02 0.251E+03 0.117E+03 -.101E+02 -.355E+02 -.197E+02 -.235E-02 0.288E-02 0.211E-02 -.272E+02 0.215E+03 -.970E+02 0.372E+02 -.251E+03 0.117E+03 -.101E+02 0.355E+02 -.197E+02 -.235E-02 -.288E-02 0.211E-02 0.272E+02 0.215E+03 0.970E+02 -.372E+02 -.251E+03 -.117E+03 0.101E+02 0.355E+02 0.197E+02 0.235E-02 -.288E-02 -.211E-02 0.518E+01 0.225E+03 0.114E+03 -.140E+02 -.261E+03 -.136E+03 0.880E+01 0.360E+02 0.220E+02 0.293E-02 0.641E-03 0.336E-02 -.518E+01 0.225E+03 -.114E+03 0.140E+02 -.261E+03 0.136E+03 -.880E+01 0.360E+02 -.220E+02 -.293E-02 0.641E-03 -.336E-02 -.518E+01 -.225E+03 -.114E+03 0.140E+02 0.261E+03 0.136E+03 -.880E+01 -.360E+02 -.220E+02 -.293E-02 -.641E-03 -.336E-02 0.518E+01 -.225E+03 0.114E+03 -.140E+02 0.261E+03 -.136E+03 0.880E+01 -.360E+02 0.220E+02 0.293E-02 -.641E-03 0.336E-02 0.341E+02 0.345E+01 -.237E+03 -.484E+02 -.426E+01 0.278E+03 0.144E+02 0.789E+00 -.416E+02 0.387E-02 -.807E-03 -.194E-02 -.341E+02 0.345E+01 0.237E+03 0.484E+02 -.426E+01 -.278E+03 -.144E+02 0.789E+00 0.416E+02 -.387E-02 -.807E-03 0.194E-02 -.341E+02 -.345E+01 0.237E+03 0.484E+02 0.426E+01 -.278E+03 -.144E+02 -.789E+00 0.416E+02 -.387E-02 0.807E-03 0.194E-02 0.341E+02 -.345E+01 -.237E+03 -.484E+02 0.426E+01 0.278E+03 0.144E+02 -.789E+00 -.416E+02 0.387E-02 0.807E-03 -.194E-02 -.131E+02 -.202E+03 0.106E+03 0.479E+01 0.236E+03 -.124E+03 0.829E+01 -.340E+02 0.175E+02 0.410E-02 -.419E-02 0.179E-02 0.131E+02 -.202E+03 -.106E+03 -.479E+01 0.236E+03 0.124E+03 -.829E+01 -.340E+02 -.175E+02 -.410E-02 -.419E-02 -.179E-02 0.131E+02 0.202E+03 -.106E+03 -.479E+01 -.236E+03 0.124E+03 -.829E+01 0.340E+02 -.175E+02 -.410E-02 0.419E-02 -.179E-02 -.131E+02 0.202E+03 0.106E+03 0.479E+01 -.236E+03 -.124E+03 0.829E+01 0.340E+02 0.175E+02 0.410E-02 0.419E-02 0.179E-02 0.167E+02 0.195E+03 0.108E+03 -.275E+02 -.228E+03 -.126E+03 0.108E+02 0.328E+02 0.177E+02 0.327E-02 -.170E-02 0.412E-03 -.167E+02 0.195E+03 -.108E+03 0.275E+02 -.228E+03 0.126E+03 -.108E+02 0.328E+02 -.177E+02 -.327E-02 -.170E-02 -.412E-03 -.167E+02 -.195E+03 -.108E+03 0.275E+02 0.228E+03 0.126E+03 -.108E+02 -.328E+02 -.177E+02 -.327E-02 0.170E-02 -.412E-03 0.167E+02 -.195E+03 0.108E+03 -.275E+02 0.228E+03 -.126E+03 0.108E+02 -.328E+02 0.177E+02 0.327E-02 0.170E-02 0.412E-03 0.304E+02 -.202E+01 -.217E+03 -.426E+02 0.308E+01 0.255E+03 0.122E+02 -.107E+01 -.387E+02 0.182E-02 0.164E-02 0.684E-02 -.304E+02 -.202E+01 0.217E+03 0.426E+02 0.308E+01 -.255E+03 -.122E+02 -.107E+01 0.387E+02 -.182E-02 0.164E-02 -.684E-02 -.304E+02 0.202E+01 0.217E+03 0.426E+02 -.308E+01 -.255E+03 -.122E+02 0.107E+01 0.387E+02 -.182E-02 -.164E-02 -.684E-02 0.304E+02 0.202E+01 -.217E+03 -.426E+02 -.308E+01 0.255E+03 0.122E+02 0.107E+01 -.387E+02 0.182E-02 -.164E-02 0.684E-02 -.248E+03 -.487E+02 -.106E+02 0.288E+03 0.553E+02 0.143E+02 -.405E+02 -.659E+01 -.369E+01 -.567E-02 -.721E-03 -.663E-03 0.248E+03 -.487E+02 0.106E+02 -.288E+03 0.553E+02 -.143E+02 0.405E+02 -.659E+01 0.369E+01 0.567E-02 -.720E-03 0.663E-03 0.248E+03 0.487E+02 0.106E+02 -.288E+03 -.553E+02 -.143E+02 0.405E+02 0.659E+01 0.369E+01 0.567E-02 0.721E-03 0.663E-03 -.248E+03 0.487E+02 -.106E+02 0.288E+03 -.553E+02 0.143E+02 -.405E+02 0.659E+01 -.369E+01 -.567E-02 0.720E-03 -.663E-03 -.271E+03 0.180E+02 -.393E+00 0.318E+03 -.193E+02 0.116E+01 -.471E+02 0.130E+01 -.793E+00 0.779E-02 0.665E-03 0.614E-03 0.271E+03 0.180E+02 0.393E+00 -.318E+03 -.193E+02 -.116E+01 0.471E+02 0.130E+01 0.793E+00 -.779E-02 0.665E-03 -.614E-03 0.271E+03 -.180E+02 0.393E+00 -.318E+03 0.193E+02 -.116E+01 0.471E+02 -.130E+01 0.793E+00 -.779E-02 -.665E-03 -.614E-03 -.271E+03 -.180E+02 -.393E+00 0.318E+03 0.193E+02 0.116E+01 -.471E+02 -.130E+01 -.793E+00 0.779E-02 -.665E-03 0.614E-03 -.477E+01 -.420E-05 -.116E+03 -.923E+01 -.737E-11 0.827E+02 0.140E+02 0.000E+00 0.329E+02 0.997E-03 -.113E-06 0.328E-02 0.477E+01 0.420E-05 0.116E+03 0.923E+01 -.111E-10 -.827E+02 -.140E+02 0.000E+00 -.329E+02 -.997E-03 0.113E-06 -.328E-02 0.949E+00 0.233E-05 -.108E+03 -.542E+01 -.917E-11 0.754E+02 0.447E+01 0.271E-19 0.329E+02 0.281E-02 -.628E-08 -.101E-03 -.949E+00 -.233E-05 0.108E+03 0.542E+01 0.921E-11 -.754E+02 -.447E+01 -.271E-19 -.329E+02 -.281E-02 0.628E-08 0.101E-03 0.225E+02 0.526E+02 0.153E-01 -.278E+02 -.204E+02 -.979E+01 0.531E+01 -.323E+02 0.980E+01 0.568E-03 -.877E-03 0.928E-03 -.225E+02 0.526E+02 -.152E-01 0.278E+02 -.204E+02 0.979E+01 -.531E+01 -.323E+02 -.980E+01 -.568E-03 -.878E-03 -.927E-03 -.225E+02 -.526E+02 -.153E-01 0.278E+02 0.204E+02 0.979E+01 -.531E+01 0.323E+02 -.980E+01 -.568E-03 0.877E-03 -.928E-03 0.225E+02 -.526E+02 0.152E-01 -.278E+02 0.204E+02 -.979E+01 0.531E+01 0.323E+02 0.980E+01 0.568E-03 0.878E-03 0.927E-03 0.185E+02 -.106E+03 0.149E+03 -.538E+02 0.993E+02 -.167E+03 0.354E+02 0.675E+01 0.178E+02 0.139E-02 0.769E-04 0.215E-02 -.185E+02 -.106E+03 -.149E+03 0.538E+02 0.993E+02 0.167E+03 -.354E+02 0.675E+01 -.178E+02 -.139E-02 0.769E-04 -.215E-02 -.185E+02 0.106E+03 -.149E+03 0.538E+02 -.993E+02 0.167E+03 -.354E+02 -.675E+01 -.178E+02 -.139E-02 -.769E-04 -.215E-02 0.185E+02 0.106E+03 0.149E+03 -.538E+02 -.993E+02 -.167E+03 0.354E+02 -.675E+01 0.178E+02 0.139E-02 -.769E-04 0.215E-02 0.238E+02 0.118E+03 0.783E+02 -.612E+02 -.107E+03 -.758E+02 0.373E+02 -.108E+02 -.243E+01 0.249E-02 0.194E-02 -.757E-02 -.238E+02 0.118E+03 -.783E+02 0.612E+02 -.107E+03 0.758E+02 -.373E+02 -.108E+02 0.243E+01 -.249E-02 0.194E-02 0.757E-02 -.238E+02 -.118E+03 -.783E+02 0.612E+02 0.107E+03 0.758E+02 -.373E+02 0.108E+02 0.243E+01 -.249E-02 -.194E-02 0.757E-02 0.238E+02 -.118E+03 0.783E+02 -.612E+02 0.107E+03 -.758E+02 0.373E+02 0.108E+02 -.243E+01 0.249E-02 -.194E-02 -.757E-02 -.189E+02 0.347E+02 -.288E+02 0.400E+02 -.127E+02 0.415E+02 -.210E+02 -.220E+02 -.128E+02 0.566E-03 0.543E-03 0.749E-05 0.189E+02 0.347E+02 0.288E+02 -.400E+02 -.127E+02 -.415E+02 0.210E+02 -.220E+02 0.128E+02 -.566E-03 0.543E-03 -.753E-05 0.189E+02 -.347E+02 0.288E+02 -.400E+02 0.127E+02 -.415E+02 0.210E+02 0.220E+02 0.128E+02 -.566E-03 -.543E-03 -.749E-05 -.189E+02 -.347E+02 -.288E+02 0.400E+02 0.127E+02 0.415E+02 -.210E+02 0.220E+02 -.128E+02 0.566E-03 -.543E-03 0.753E-05 0.327E+02 0.570E-05 -.501E+02 -.608E+02 0.188E-11 0.273E+02 0.281E+02 0.271E-19 0.228E+02 0.628E-02 0.116E-07 -.505E-02 -.327E+02 -.570E-05 0.501E+02 0.608E+02 -.433E-13 -.273E+02 -.281E+02 -.271E-19 -.228E+02 -.628E-02 -.116E-07 0.505E-02 -.719E+02 0.510E-05 -.364E+02 0.797E+02 -.985E-12 0.379E+02 -.784E+01 0.000E+00 -.146E+01 0.564E-03 -.100E-07 0.545E-03 0.719E+02 -.510E-05 0.364E+02 -.797E+02 -.129E-11 -.379E+02 0.784E+01 0.000E+00 0.146E+01 -.564E-03 0.100E-07 -.545E-03 0.322E+02 -.902E-06 -.912E+02 -.362E+02 -.640E-12 0.986E+02 0.402E+01 0.000E+00 -.742E+01 0.214E-03 0.475E-07 0.574E-03 -.322E+02 0.902E-06 0.912E+02 0.362E+02 -.115E-11 -.986E+02 -.402E+01 0.000E+00 0.742E+01 -.214E-03 -.475E-07 -.574E-03 -.533E+02 0.300E-05 -.382E+02 0.601E+02 -.106E-11 0.410E+02 -.678E+01 0.847E-21 -.277E+01 0.773E-03 -.462E-08 0.560E-04 0.533E+02 -.300E-05 0.382E+02 -.601E+02 0.115E-11 -.410E+02 0.678E+01 -.847E-21 0.277E+01 -.773E-03 0.462E-08 -.560E-04 0.476E+02 0.779E-06 -.894E+02 -.528E+02 -.210E-11 0.962E+02 0.513E+01 0.000E+00 -.669E+01 0.713E-04 0.155E-07 0.805E-04 -.476E+02 -.779E-06 0.894E+02 0.528E+02 0.198E-11 -.962E+02 -.513E+01 0.000E+00 0.669E+01 -.713E-04 -.155E-07 -.805E-04 -.364E+02 0.275E+02 -.480E+02 0.408E+02 -.295E+02 0.532E+02 -.442E+01 0.195E+01 -.512E+01 -.164E-03 -.275E-04 0.331E-05 0.364E+02 0.275E+02 0.480E+02 -.408E+02 -.295E+02 -.532E+02 0.442E+01 0.195E+01 0.512E+01 0.164E-03 -.275E-04 -.329E-05 0.364E+02 -.275E+02 0.480E+02 -.408E+02 0.295E+02 -.532E+02 0.442E+01 -.195E+01 0.512E+01 0.164E-03 0.275E-04 -.331E-05 -.364E+02 -.275E+02 -.480E+02 0.408E+02 0.295E+02 0.532E+02 -.442E+01 -.195E+01 -.512E+01 -.164E-03 0.275E-04 0.329E-05 0.401E+02 0.656E+02 0.198E+02 -.442E+02 -.717E+02 -.216E+02 0.414E+01 0.612E+01 0.188E+01 0.754E-04 -.233E-03 0.563E-04 -.401E+02 0.656E+02 -.198E+02 0.442E+02 -.717E+02 0.216E+02 -.414E+01 0.612E+01 -.188E+01 -.755E-04 -.233E-03 -.563E-04 -.401E+02 -.656E+02 -.198E+02 0.442E+02 0.717E+02 0.216E+02 -.414E+01 -.612E+01 -.188E+01 -.754E-04 0.233E-03 -.563E-04 0.401E+02 -.656E+02 0.198E+02 -.442E+02 0.717E+02 -.216E+02 0.414E+01 -.612E+01 0.188E+01 0.755E-04 0.233E-03 0.563E-04 -.620E+02 -.183E+02 0.465E+02 0.689E+02 0.180E+02 -.501E+02 -.691E+01 0.382E+00 0.365E+01 0.100E-02 0.178E-04 -.789E-04 0.620E+02 -.183E+02 -.465E+02 -.689E+02 0.180E+02 0.501E+02 0.691E+01 0.382E+00 -.365E+01 -.100E-02 0.178E-04 0.789E-04 0.620E+02 0.183E+02 -.465E+02 -.689E+02 -.180E+02 0.501E+02 0.691E+01 -.382E+00 -.365E+01 -.100E-02 -.178E-04 0.789E-04 -.620E+02 0.183E+02 0.465E+02 0.689E+02 -.180E+02 -.501E+02 -.691E+01 -.382E+00 0.365E+01 0.100E-02 -.178E-04 -.789E-04 -.200E+02 -.459E+02 -.241E+02 0.214E+02 0.495E+02 0.309E+02 -.137E+01 -.361E+01 -.684E+01 0.441E-03 0.134E-05 0.334E-03 0.200E+02 -.459E+02 0.241E+02 -.214E+02 0.495E+02 -.309E+02 0.137E+01 -.361E+01 0.684E+01 -.441E-03 0.133E-05 -.334E-03 0.200E+02 0.459E+02 0.241E+02 -.214E+02 -.495E+02 -.309E+02 0.137E+01 0.361E+01 0.684E+01 -.441E-03 -.134E-05 -.334E-03 -.200E+02 0.459E+02 -.241E+02 0.214E+02 -.495E+02 0.309E+02 -.137E+01 0.361E+01 -.684E+01 0.441E-03 -.133E-05 0.334E-03 -.467E+02 0.219E+02 0.642E+02 0.514E+02 -.211E+02 -.710E+02 -.478E+01 -.821E+00 0.679E+01 0.214E-03 -.212E-03 -.169E-03 0.467E+02 0.219E+02 -.642E+02 -.514E+02 -.211E+02 0.710E+02 0.478E+01 -.821E+00 -.679E+01 -.214E-03 -.212E-03 0.169E-03 0.467E+02 -.219E+02 -.642E+02 -.514E+02 0.211E+02 0.710E+02 0.478E+01 0.821E+00 -.679E+01 -.214E-03 0.212E-03 0.169E-03 -.467E+02 -.219E+02 0.642E+02 0.514E+02 0.211E+02 -.710E+02 -.478E+01 0.821E+00 0.679E+01 0.214E-03 0.212E-03 -.169E-03 -.387E+02 0.573E+02 -.235E+02 0.424E+02 -.622E+02 0.290E+02 -.371E+01 0.480E+01 -.551E+01 0.610E-03 -.200E-03 -.648E-03 0.387E+02 0.573E+02 0.235E+02 -.424E+02 -.622E+02 -.290E+02 0.371E+01 0.480E+01 0.551E+01 -.610E-03 -.200E-03 0.648E-03 0.387E+02 -.573E+02 0.235E+02 -.424E+02 0.622E+02 -.290E+02 0.371E+01 -.480E+01 0.551E+01 -.610E-03 0.200E-03 0.648E-03 -.387E+02 -.573E+02 -.235E+02 0.424E+02 0.622E+02 0.290E+02 -.371E+01 -.480E+01 -.551E+01 0.610E-03 0.200E-03 -.648E-03 -.230E+01 0.801E+02 -.371E+01 0.296E+01 -.877E+02 0.318E+01 -.686E+00 0.764E+01 0.515E+00 0.404E-04 0.337E-04 0.102E-03 0.230E+01 0.801E+02 0.371E+01 -.296E+01 -.877E+02 -.318E+01 0.686E+00 0.764E+01 -.515E+00 -.403E-04 0.336E-04 -.102E-03 0.230E+01 -.801E+02 0.371E+01 -.296E+01 0.877E+02 -.318E+01 0.686E+00 -.764E+01 -.515E+00 -.404E-04 -.337E-04 -.102E-03 -.230E+01 -.801E+02 -.371E+01 0.296E+01 0.877E+02 0.318E+01 -.686E+00 -.764E+01 0.515E+00 0.403E-04 -.336E-04 0.102E-03 0.445E+02 -.104E+02 0.214E+02 -.512E+02 0.121E+02 -.252E+02 0.665E+01 -.175E+01 0.384E+01 0.575E-03 -.809E-04 0.199E-03 -.445E+02 -.104E+02 -.214E+02 0.512E+02 0.121E+02 0.252E+02 -.665E+01 -.175E+01 -.384E+01 -.575E-03 -.809E-04 -.199E-03 -.445E+02 0.104E+02 -.214E+02 0.512E+02 -.121E+02 0.252E+02 -.665E+01 0.175E+01 -.384E+01 -.575E-03 0.809E-04 -.199E-03 0.445E+02 0.104E+02 0.214E+02 -.512E+02 -.121E+02 -.252E+02 0.665E+01 0.175E+01 0.384E+01 0.575E-03 0.809E-04 0.199E-03 -.591E+02 0.483E-07 0.160E+02 0.661E+02 0.118E-11 -.185E+02 -.702E+01 0.000E+00 0.245E+01 -.284E-03 -.249E-07 -.258E-06 0.591E+02 -.483E-07 -.160E+02 -.661E+02 -.664E-12 0.185E+02 0.702E+01 0.000E+00 -.245E+01 0.284E-03 0.249E-07 0.258E-06 0.134E+02 0.178E-06 -.793E+02 -.138E+02 0.546E-12 0.875E+02 0.440E+00 0.529E-22 -.810E+01 0.513E-03 -.378E-07 0.122E-04 -.134E+02 -.178E-06 0.793E+02 0.138E+02 0.380E-12 -.875E+02 -.440E+00 -.529E-22 0.810E+01 -.513E-03 0.378E-07 -.122E-04 ----------------------------------------------------------------------------------------------- -.104E-09 -.148E-09 0.994E-10 -.563E-12 -.317E-12 -.767E-12 0.498E-13 -.220E-13 -.142E-13 -.247E-10 0.847E-12 -.301E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37669 0.00000 3.89041 -0.006038 0.000000 0.005692 5.49729 0.00000 5.44695 0.006038 0.000000 -0.005692 2.97682 0.00000 8.78429 0.001693 0.000000 0.001538 15.89716 0.00000 0.55308 -0.001693 0.000000 -0.001538 22.86371 4.95057 7.82642 -0.001434 -0.002638 -0.002191 15.74430 4.95057 1.41103 0.001434 -0.002638 0.002191 5.87728 3.04851 1.46099 0.001434 0.002638 0.002191 12.99670 3.04851 7.87638 -0.001434 0.002638 -0.002191 9.43699 0.00000 4.66868 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50348 3.99954 4.69366 0.000000 0.000000 -0.000000 14.37050 3.99954 4.64370 0.000000 0.000000 -0.000000 19.55451 4.00471 2.20996 -0.015828 0.002394 0.003729 19.05350 4.00471 7.02748 0.015828 0.002394 -0.003729 9.18648 3.99437 7.07744 0.015828 -0.002394 -0.003729 9.68750 3.99437 2.25992 -0.015828 -0.002394 0.003729 21.19008 5.28160 4.77064 -0.022608 0.012566 0.007909 17.41793 5.28160 4.46680 0.022608 0.012566 -0.007909 7.55092 2.71749 4.51676 0.022608 -0.012566 -0.007909 11.32306 2.71749 4.82060 -0.022608 -0.012566 0.007909 16.94178 2.72890 9.23245 0.014385 -0.006005 -0.002178 21.66623 2.72890 0.00499 -0.014385 -0.006005 0.002178 11.79922 5.27018 0.05495 -0.014385 0.006005 0.002178 7.07476 5.27018 9.28241 0.014385 0.006005 -0.002178 3.85302 0.00000 2.56343 -0.004455 0.000000 0.009689 15.02096 0.00000 6.77393 0.004455 0.000000 -0.009689 2.23402 0.00000 5.74021 -0.006372 0.000000 0.008224 16.63996 0.00000 3.59715 0.006372 0.000000 -0.008224 23.23107 6.21413 1.15929 0.008487 0.005177 0.005244 15.37694 6.21413 8.07816 -0.008487 0.005177 -0.005244 5.50993 1.78495 8.12812 -0.008487 -0.005177 -0.005244 13.36405 1.78495 1.20925 0.008487 -0.005177 0.005244 20.33541 3.85132 8.58772 -0.013687 -0.010086 0.006706 18.27260 3.85132 0.64972 0.013687 -0.010086 -0.006706 8.40558 4.14776 0.69968 0.013687 0.010086 -0.006706 10.46840 4.14776 8.63768 -0.013687 0.010086 0.006706 20.77687 4.15518 3.90114 -0.011003 0.010412 0.017024 17.83114 4.15518 5.33630 0.011003 0.010412 -0.017024 7.96413 3.84390 5.38626 0.011003 -0.010412 -0.017024 10.90985 3.84390 3.95110 -0.011003 -0.010412 0.017024 20.61206 5.12283 6.11782 -0.003573 -0.012134 -0.021259 17.99595 5.12283 3.11963 0.003573 -0.012134 0.021259 8.12894 2.87626 3.16959 0.003573 0.012134 0.021259 10.74505 2.87626 6.16778 -0.003573 0.012134 -0.021259 20.74899 6.58062 4.15667 -0.032494 0.017947 -0.020714 17.85902 6.58062 5.08077 0.032494 0.017947 0.020714 7.99201 1.41847 5.13074 0.032494 -0.017947 0.020714 10.88197 1.41847 4.20663 -0.032494 -0.017947 -0.020714 20.29162 1.43604 8.86830 -0.008343 0.019762 0.008213 18.31639 1.43604 0.36914 0.008343 0.019762 -0.008213 8.44938 6.56304 0.41911 0.008343 -0.019762 -0.008213 10.42460 6.56304 8.91826 -0.008343 -0.019762 0.008213 21.13694 2.92712 1.38969 0.002891 -0.012289 -0.036548 17.47107 2.92712 7.84775 -0.002891 -0.012289 0.036548 7.60406 5.07197 7.89771 -0.002891 0.012289 0.036548 11.26992 5.07197 1.43965 0.002891 0.012289 -0.036548 22.67523 5.35443 4.86902 0.073293 -0.025930 0.014088 15.93278 5.35443 4.36842 -0.073293 -0.025930 -0.014088 6.06576 2.64466 4.41838 -0.073293 0.025930 -0.014088 12.80822 2.64466 4.91898 0.073293 0.025930 0.014088 3.40226 2.68399 0.11983 0.022701 0.001448 0.002176 15.47172 2.68399 9.21754 -0.022701 0.001448 -0.002176 25.33874 5.31509 9.16757 -0.022701 -0.001448 -0.002176 13.26927 5.31509 0.06987 0.022701 -0.001448 0.002176 0.69546 0.00000 1.96303 -0.002822 0.000000 0.037258 18.17852 0.00000 7.37433 0.002822 0.000000 -0.037258 9.97198 0.00000 6.62400 0.000720 0.000000 0.015157 8.90200 0.00000 2.71337 -0.000720 0.000000 -0.015157 3.60791 2.74698 6.08371 -0.001787 0.002519 -0.005961 15.26607 2.74698 3.25366 0.001787 0.002519 0.005961 25.13308 5.25211 3.20370 0.001787 -0.002519 0.005961 13.47493 5.25211 6.03374 -0.001787 -0.002519 -0.005961 20.25759 5.81987 1.52618 0.005476 0.006502 -0.020165 18.35042 5.81987 7.71127 -0.005476 0.006502 0.020165 8.48341 2.17921 7.76123 -0.005476 -0.006502 0.020165 10.39057 2.17921 1.57614 0.005476 -0.006502 -0.020165 19.74730 2.26565 6.12506 0.001641 -0.002951 -0.002577 18.86071 2.26565 3.11238 -0.001641 -0.002951 0.002577 8.99370 5.73343 3.16234 -0.001641 0.002951 0.002577 9.88028 5.73343 6.17502 0.001641 0.002951 -0.002577 3.59067 2.98554 3.17426 0.001289 0.002663 0.003832 15.28331 2.98554 6.16311 -0.001289 0.002663 -0.003832 25.15033 5.01354 6.11315 -0.001289 -0.002663 -0.003832 13.45768 5.01354 3.12429 0.001289 -0.002663 0.003832 12.24885 0.00000 7.88243 -0.014187 0.000000 0.007077 6.62513 0.00000 1.45494 0.014187 0.000000 -0.007077 1.65982 0.00000 2.16014 -0.026995 0.000000 -0.000823 17.21416 0.00000 7.17722 0.026995 0.000000 0.000823 0.24288 0.00000 2.82356 0.011459 0.000000 -0.030707 18.63110 0.00000 6.51380 -0.011459 0.000000 0.030707 10.89179 0.00000 7.01587 0.008879 0.000000 -0.001950 7.98219 0.00000 2.32150 -0.008879 0.000000 0.001950 9.38426 0.00000 7.39795 -0.000620 0.000000 0.000363 9.48972 0.00000 1.93942 0.000620 0.000000 -0.000363 4.23515 2.44575 6.81052 0.004416 -0.003394 0.008256 14.63883 2.44575 2.52685 -0.004416 -0.003394 -0.008256 24.50585 5.55334 2.47688 -0.004416 0.003394 -0.008256 14.10216 5.55334 6.76056 0.004416 0.003394 0.008256 3.08261 1.93852 5.84779 0.005720 0.006759 0.004180 15.79137 1.93852 3.48957 -0.005720 0.006759 -0.004180 25.65838 6.06057 3.43961 -0.005720 -0.006759 -0.004180 12.94963 6.06057 5.79783 0.005720 -0.006759 0.004180 21.14253 5.77500 1.08626 -0.017252 0.002771 0.023092 17.46548 5.77500 8.15118 0.017252 0.002771 -0.023092 7.59847 2.22408 8.20114 0.017252 -0.002771 -0.023092 11.27551 2.22408 1.13622 -0.017252 -0.002771 0.023092 20.45199 6.27033 2.38448 0.011982 -0.004962 -0.000879 18.15602 6.27033 6.85296 -0.011982 -0.004962 0.000879 8.28900 1.72876 6.90292 -0.011982 0.004962 0.000879 10.58498 1.72876 2.43444 0.011982 0.004962 -0.000879 20.32727 2.35357 5.34398 -0.007845 0.011006 0.000304 18.28074 2.35357 3.89346 0.007845 0.011006 -0.000304 8.41373 5.64552 3.94343 0.007845 -0.011006 -0.000304 10.46026 5.64552 5.39394 -0.007845 -0.011006 0.000304 20.21316 1.69197 6.77042 0.013415 0.000072 -0.018267 18.39485 1.69197 2.46702 -0.013415 0.000072 0.018267 8.52784 6.30711 2.51698 -0.013415 -0.000072 0.018267 10.34614 6.30711 6.82038 0.013415 -0.000072 -0.018267 3.67118 2.00137 3.10191 -0.002422 0.007928 -0.001947 15.20281 2.00137 6.23546 0.002422 0.007928 0.001947 25.06982 5.99771 6.18550 0.002422 -0.007928 0.001947 13.53819 5.99771 3.05194 -0.002422 -0.007928 -0.001947 22.48744 3.19274 2.58961 0.011368 -0.006513 0.006508 16.12057 3.19274 6.64783 -0.011368 -0.006513 -0.006508 6.25356 4.80634 6.69779 -0.011368 0.006513 -0.006508 12.62042 4.80634 2.63957 0.011368 0.006513 0.006508 13.19634 0.00000 7.58336 0.005168 0.000000 0.003211 5.67764 0.00000 1.75400 -0.005168 0.000000 -0.003211 12.22327 0.00000 8.86401 0.009764 0.000000 -0.010455 6.65071 0.00000 0.47336 -0.009764 0.000000 0.010455 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2266405767 eV energy without entropy= -689.2266405767 energy(sigma->0) = -689.22664058 d Force = 0.2984160E-03[ 0.121E-03, 0.475E-03] d Energy = 0.3257901E-03-0.274E-04 d Force =-0.1057180E+01[-0.106E+01,-0.106E+01] d Ewald =-0.1267121E+01 0.210E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2238412E-03 (-0.2864777E-01) number of electron 559.9999964 magnetization augmentation part 35.1113643 magnetization free energy = -0.676533282551E+03 energy without entropy= -0.676533282551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5758674E-03 (-0.6331951E-03) number of electron 559.9999964 magnetization augmentation part 35.1129264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9537 0.9537 free energy = -0.676533858419E+03 energy without entropy= -0.676533858419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2108730E-04 (-0.1198638E-04) number of electron 559.9999964 magnetization augmentation part 35.1129788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5163 1.0291 2.0035 free energy = -0.676533837331E+03 energy without entropy= -0.676533837331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.4151472E-05 (-0.9722891E-05) number of electron 559.9999964 magnetization augmentation part 35.1129788 magnetization free energy = -0.676533841483E+03 energy without entropy= -0.676533841483E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2822 2 -35.2822 3 -34.8968 4 -34.8968 5 -34.8077 6 -34.8077 7 -34.8077 8 -34.8077 9 -38.9063 10 -38.9256 11 -38.8491 12 -38.8491 13 -38.8315 14 -38.8315 15 -38.8315 16 -38.8315 17 -95.0249 18 -95.0249 19 -95.0249 20 -95.0249 21 -94.6810 22 -94.6810 23 -94.6810 24 -94.6810 25 -93.7646 26 -93.7646 27 -93.2389 28 -93.2389 29 -93.0998 30 -93.0997 31 -93.0998 32 -93.0997 33 -74.2661 34 -74.2661 35 -74.2661 36 -74.2661 37 -74.5561 38 -74.5561 39 -74.5561 40 -74.5561 41 -74.4984 42 -74.4984 43 -74.4984 44 -74.4984 45 -74.7060 46 -74.7060 47 -74.7060 48 -74.7060 49 -74.3828 50 -74.3828 51 -74.3828 52 -74.3828 53 -74.3570 54 -74.3570 55 -74.3570 56 -74.3570 57 -74.6059 58 -74.6059 59 -74.6059 60 -74.6059 61 -74.0160 62 -74.0160 63 -74.0160 64 -74.0160 65 -75.0195 66 -75.0195 67 -74.7046 68 -74.7046 69 -74.9500 70 -74.9500 71 -74.9500 72 -74.9500 73 -74.6893 74 -74.6893 75 -74.6893 76 -74.6893 77 -75.2827 78 -75.2827 79 -75.2827 80 -75.2827 81 -74.9340 82 -74.9340 83 -74.9340 84 -74.9340 85 -74.9412 86 -74.9412 87 -38.5152 88 -38.5152 89 -38.9418 90 -38.9418 91 -37.8461 92 -37.8461 93 -38.7836 94 -38.7836 95 -38.0872 96 -38.0872 97 -38.0872 98 -38.0872 99 -38.4102 100 -38.4103 101 -38.4102 102 -38.4103 103 -38.0761 104 -38.0761 105 -38.0761 106 -38.0761 107 -38.3126 108 -38.3125 109 -38.3126 110 -38.3125 111 -38.9498 112 -38.9498 113 -38.9498 114 -38.9498 115 -38.8150 116 -38.8150 117 -38.8150 118 -38.8150 119 -38.4291 120 -38.4290 121 -38.4291 122 -38.4290 123 -38.2234 124 -38.2234 125 -38.2234 126 -38.2234 127 -38.4282 128 -38.4282 129 -38.5889 130 -38.5889 E-fermi : -0.0538 XC(G=0): -8.6641 alpha+bet : -7.9124 Fermi energy: -0.0538062435 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0059 2.00000 2 -28.0059 2.00000 3 -27.6403 2.00000 4 -27.6402 2.00000 5 -27.5458 2.00000 6 -27.5458 2.00000 7 -27.5394 2.00000 8 -27.5393 2.00000 9 -23.4854 2.00000 10 -23.4758 2.00000 11 -23.4160 2.00000 12 -23.4128 2.00000 13 -23.1050 2.00000 14 -23.0995 2.00000 15 -23.0463 2.00000 16 -23.0415 2.00000 17 -20.0373 2.00000 18 -20.0106 2.00000 19 -19.9595 2.00000 20 -19.9276 2.00000 21 -19.7938 2.00000 22 -19.7728 2.00000 23 -19.7354 2.00000 24 -19.7324 2.00000 25 -19.6886 2.00000 26 -19.6626 2.00000 27 -19.6268 2.00000 28 -19.6239 2.00000 29 -19.5656 2.00000 30 -19.5602 2.00000 31 -19.5455 2.00000 32 -19.5338 2.00000 33 -19.5321 2.00000 34 -19.5001 2.00000 35 -19.4941 2.00000 36 -19.4890 2.00000 37 -19.3173 2.00000 38 -19.2872 2.00000 39 -19.2411 2.00000 40 -19.2393 2.00000 41 -19.2303 2.00000 42 -19.2237 2.00000 43 -19.1924 2.00000 44 -19.1884 2.00000 45 -19.1852 2.00000 46 -19.1780 2.00000 47 -19.1250 2.00000 48 -19.1184 2.00000 49 -19.0934 2.00000 50 -19.0600 2.00000 51 -18.9522 2.00000 52 -18.9135 2.00000 53 -18.9116 2.00000 54 -18.9032 2.00000 55 -18.8686 2.00000 56 -18.8522 2.00000 57 -18.8497 2.00000 58 -18.8471 2.00000 59 -18.8084 2.00000 60 -18.7896 2.00000 61 -18.7534 2.00000 62 -18.7306 2.00000 63 -13.4416 2.00000 64 -13.4402 2.00000 65 -12.8813 2.00000 66 -12.8751 2.00000 67 -12.8312 2.00000 68 -12.8276 2.00000 69 -12.7380 2.00000 70 -12.7356 2.00000 71 -11.5182 2.00000 72 -11.5180 2.00000 73 -11.5111 2.00000 74 -11.5088 2.00000 75 -11.4795 2.00000 76 -11.4795 2.00000 77 -11.1810 2.00000 78 -11.1758 2.00000 79 -11.1546 2.00000 80 -11.1492 2.00000 81 -11.1484 2.00000 82 -11.1443 2.00000 83 -11.1245 2.00000 84 -11.1209 2.00000 85 -11.0954 2.00000 86 -11.0919 2.00000 87 -11.0668 2.00000 88 -11.0627 2.00000 89 -11.0429 2.00000 90 -11.0385 2.00000 91 -11.0367 2.00000 92 -11.0366 2.00000 93 -11.0269 2.00000 94 -11.0250 2.00000 95 -9.4915 2.00000 96 -9.3138 2.00000 97 -9.2823 2.00000 98 -9.1069 2.00000 99 -9.0535 2.00000 100 -8.8121 2.00000 101 -8.8075 2.00000 102 -8.6615 2.00000 103 -8.1066 2.00000 104 -7.9614 2.00000 105 -7.8569 2.00000 106 -7.7203 2.00000 107 -7.6972 2.00000 108 -7.6886 2.00000 109 -7.6634 2.00000 110 -7.6307 2.00000 111 -7.5926 2.00000 112 -7.5225 2.00000 113 -7.4784 2.00000 114 -7.4661 2.00000 115 -7.4463 2.00000 116 -7.4317 2.00000 117 -7.4101 2.00000 118 -7.3427 2.00000 119 -7.3368 2.00000 120 -7.3045 2.00000 121 -7.2569 2.00000 122 -7.1876 2.00000 123 -7.1702 2.00000 124 -7.0706 2.00000 125 -7.0311 2.00000 126 -6.9749 2.00000 127 -6.9672 2.00000 128 -6.8526 2.00000 129 -6.7942 2.00000 130 -6.7399 2.00000 131 -6.6528 2.00000 132 -6.6507 2.00000 133 -6.6401 2.00000 134 -6.5959 2.00000 135 -6.5683 2.00000 136 -6.5290 2.00000 137 -6.3756 2.00000 138 -6.3745 2.00000 139 -6.3289 2.00000 140 -6.2433 2.00000 141 -6.2178 2.00000 142 -6.1918 2.00000 143 -6.0986 2.00000 144 -6.0884 2.00000 145 -5.9328 2.00000 146 -5.9319 2.00000 147 -5.7451 2.00000 148 -5.7024 2.00000 149 -5.3620 2.00000 150 -5.3234 2.00000 151 -5.1884 2.00000 152 -5.1678 2.00000 153 -4.9501 2.00000 154 -4.8719 2.00000 155 -4.8671 2.00000 156 -4.8470 2.00000 157 -4.7742 2.00000 158 -4.7003 2.00000 159 -4.6628 2.00000 160 -4.6011 2.00000 161 -4.5958 2.00000 162 -4.5565 2.00000 163 -4.4505 2.00000 164 -4.4449 2.00000 165 -4.3390 2.00000 166 -4.3070 2.00000 167 -4.1444 2.00000 168 -4.1297 2.00000 169 -3.8352 2.00000 170 -3.7570 2.00000 171 -3.7432 2.00000 172 -3.7171 2.00000 173 -3.6547 2.00000 174 -3.6128 2.00000 175 -3.5456 2.00000 176 -3.4977 2.00000 177 -3.4898 2.00000 178 -3.4514 2.00000 179 -3.4282 2.00000 180 -3.3645 2.00000 181 -3.2740 2.00000 182 -3.2731 2.00000 183 -3.2388 2.00000 184 -3.2284 2.00000 185 -3.2196 2.00000 186 -3.1961 2.00000 187 -3.1864 2.00000 188 -3.1510 2.00000 189 -3.1295 2.00000 190 -3.1014 2.00000 191 -3.0768 2.00000 192 -3.0003 2.00000 193 -2.9864 2.00000 194 -2.9814 2.00000 195 -2.9106 2.00000 196 -2.8661 2.00000 197 -2.8345 2.00000 198 -2.8249 2.00000 199 -2.8206 2.00000 200 -2.7570 2.00000 201 -2.7451 2.00000 202 -2.6934 2.00000 203 -2.5800 2.00000 204 -2.5638 2.00000 205 -2.5544 2.00000 206 -2.5226 2.00000 207 -2.5184 2.00000 208 -2.4994 2.00000 209 -2.4006 2.00000 210 -2.3786 2.00000 211 -2.3315 2.00000 212 -2.3102 2.00000 213 -2.2729 2.00000 214 -2.2472 2.00000 215 -2.2374 2.00000 216 -2.2340 2.00000 217 -2.1576 2.00000 218 -2.1305 2.00000 219 -2.0843 2.00000 220 -2.0197 2.00000 221 -1.9610 2.00000 222 -1.9574 2.00000 223 -1.9098 2.00000 224 -1.7770 2.00000 225 -1.7748 2.00000 226 -1.7520 2.00000 227 -1.7424 2.00000 228 -1.7073 2.00000 229 -1.5980 2.00000 230 -1.5856 2.00000 231 -1.5595 2.00000 232 -1.5483 2.00000 233 -1.5126 2.00000 234 -1.5010 2.00000 235 -1.4135 2.00000 236 -1.3924 2.00000 237 -1.3416 2.00000 238 -1.2865 2.00000 239 -1.2757 2.00000 240 -1.2389 2.00000 241 -1.2193 2.00000 242 -1.2021 2.00000 243 -1.2005 2.00000 244 -1.1994 2.00000 245 -1.1508 2.00000 246 -1.1056 2.00000 247 -1.1019 2.00000 248 -1.0790 2.00000 249 -1.0707 2.00000 250 -1.0588 2.00000 251 -1.0498 2.00000 252 -0.9828 2.00000 253 -0.9823 2.00000 254 -0.9638 2.00000 255 -0.9472 2.00000 256 -0.9306 2.00000 257 -0.9192 2.00000 258 -0.8934 2.00000 259 -0.8823 2.00000 260 -0.8718 2.00000 261 -0.8588 2.00000 262 -0.8577 2.00000 263 -0.8444 2.00000 264 -0.8288 2.00000 265 -0.8190 2.00000 266 -0.8138 2.00000 267 -0.7517 2.00000 268 -0.7294 2.00000 269 -0.7190 2.00000 270 -0.7071 2.00000 271 -0.6676 2.00000 272 -0.6588 2.00000 273 -0.6536 2.00000 274 -0.6471 2.00000 275 -0.5758 2.00000 276 -0.5582 2.00000 277 -0.5380 2.00000 278 -0.5321 2.00000 279 -0.3701 2.00000 280 -0.3527 2.00000 281 4.6472 0.00000 282 5.7745 0.00000 283 5.9945 0.00000 284 6.2813 0.00000 285 6.3888 0.00000 286 6.5895 0.00000 287 6.6179 0.00000 288 6.7143 0.00000 289 6.8797 0.00000 290 6.9203 0.00000 291 7.0803 0.00000 292 7.1374 0.00000 293 7.1422 0.00000 294 7.2166 0.00000 295 7.3157 0.00000 296 7.3177 0.00000 297 7.3741 0.00000 298 7.3969 0.00000 299 7.6186 0.00000 300 7.6662 0.00000 301 7.6673 0.00000 302 7.6953 0.00000 303 7.7723 0.00000 304 7.7761 0.00000 305 7.7885 0.00000 306 7.8112 0.00000 307 7.8255 0.00000 308 7.8959 0.00000 309 7.9337 0.00000 310 7.9826 0.00000 311 8.0163 0.00000 312 8.0185 0.00000 313 8.0194 0.00000 314 8.0773 0.00000 315 8.1306 0.00000 316 8.1409 0.00000 317 8.1468 0.00000 318 8.1745 0.00000 319 8.2080 0.00000 320 8.2656 0.00000 321 8.2708 0.00000 322 8.2821 0.00000 323 8.3346 0.00000 324 8.4249 0.00000 325 8.4272 0.00000 326 8.4348 0.00000 327 8.4712 0.00000 328 8.4965 0.00000 329 8.5226 0.00000 330 8.6082 0.00000 331 8.6674 0.00000 332 8.6741 0.00000 333 8.6804 0.00000 334 8.6949 0.00000 335 8.7474 0.00000 336 8.7644 0.00000 337 8.7954 0.00000 338 8.7971 0.00000 339 8.9275 0.00000 340 8.9326 0.00000 341 8.9351 0.00000 342 8.9515 0.00000 343 8.9822 0.00000 344 9.0014 0.00000 345 9.0354 0.00000 346 9.0559 0.00000 347 9.1158 0.00000 348 9.1581 0.00000 349 9.1730 0.00000 350 9.1991 0.00000 351 9.2297 0.00000 352 9.2620 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0059 2.00000 2 -28.0059 2.00000 3 -27.6402 2.00000 4 -27.6402 2.00000 5 -27.5458 2.00000 6 -27.5458 2.00000 7 -27.5394 2.00000 8 -27.5394 2.00000 9 -23.4846 2.00000 10 -23.4767 2.00000 11 -23.4168 2.00000 12 -23.4119 2.00000 13 -23.1056 2.00000 14 -23.0990 2.00000 15 -23.0457 2.00000 16 -23.0421 2.00000 17 -20.0370 2.00000 18 -20.0109 2.00000 19 -19.9591 2.00000 20 -19.9283 2.00000 21 -19.7921 2.00000 22 -19.7722 2.00000 23 -19.7357 2.00000 24 -19.7343 2.00000 25 -19.6887 2.00000 26 -19.6609 2.00000 27 -19.6269 2.00000 28 -19.6266 2.00000 29 -19.5636 2.00000 30 -19.5618 2.00000 31 -19.5500 2.00000 32 -19.5336 2.00000 33 -19.5273 2.00000 34 -19.4990 2.00000 35 -19.4938 2.00000 36 -19.4902 2.00000 37 -19.3144 2.00000 38 -19.2898 2.00000 39 -19.2448 2.00000 40 -19.2351 2.00000 41 -19.2313 2.00000 42 -19.2264 2.00000 43 -19.1928 2.00000 44 -19.1893 2.00000 45 -19.1834 2.00000 46 -19.1765 2.00000 47 -19.1244 2.00000 48 -19.1192 2.00000 49 -19.0869 2.00000 50 -19.0654 2.00000 51 -18.9519 2.00000 52 -18.9135 2.00000 53 -18.9123 2.00000 54 -18.9035 2.00000 55 -18.8691 2.00000 56 -18.8514 2.00000 57 -18.8489 2.00000 58 -18.8473 2.00000 59 -18.8085 2.00000 60 -18.7896 2.00000 61 -18.7535 2.00000 62 -18.7307 2.00000 63 -13.4409 2.00000 64 -13.4409 2.00000 65 -12.8787 2.00000 66 -12.8780 2.00000 67 -12.8297 2.00000 68 -12.8291 2.00000 69 -12.7369 2.00000 70 -12.7363 2.00000 71 -11.5184 2.00000 72 -11.5180 2.00000 73 -11.5104 2.00000 74 -11.5095 2.00000 75 -11.4796 2.00000 76 -11.4794 2.00000 77 -11.1788 2.00000 78 -11.1786 2.00000 79 -11.1547 2.00000 80 -11.1545 2.00000 81 -11.1429 2.00000 82 -11.1428 2.00000 83 -11.1240 2.00000 84 -11.1237 2.00000 85 -11.0932 2.00000 86 -11.0932 2.00000 87 -11.0647 2.00000 88 -11.0646 2.00000 89 -11.0412 2.00000 90 -11.0408 2.00000 91 -11.0368 2.00000 92 -11.0366 2.00000 93 -11.0258 2.00000 94 -11.0258 2.00000 95 -9.4826 2.00000 96 -9.3343 2.00000 97 -9.2697 2.00000 98 -9.1358 2.00000 99 -9.0005 2.00000 100 -8.8636 2.00000 101 -8.7803 2.00000 102 -8.6642 2.00000 103 -8.0925 2.00000 104 -7.9858 2.00000 105 -7.8590 2.00000 106 -7.7088 2.00000 107 -7.6978 2.00000 108 -7.6873 2.00000 109 -7.6528 2.00000 110 -7.6460 2.00000 111 -7.5622 2.00000 112 -7.5520 2.00000 113 -7.4863 2.00000 114 -7.4476 2.00000 115 -7.4366 2.00000 116 -7.4286 2.00000 117 -7.3798 2.00000 118 -7.3714 2.00000 119 -7.3271 2.00000 120 -7.3184 2.00000 121 -7.2458 2.00000 122 -7.1859 2.00000 123 -7.1589 2.00000 124 -7.0928 2.00000 125 -7.0198 2.00000 126 -6.9910 2.00000 127 -6.9763 2.00000 128 -6.9356 2.00000 129 -6.7451 2.00000 130 -6.7146 2.00000 131 -6.6779 2.00000 132 -6.6484 2.00000 133 -6.6149 2.00000 134 -6.5723 2.00000 135 -6.5631 2.00000 136 -6.5268 2.00000 137 -6.4223 2.00000 138 -6.3474 2.00000 139 -6.3388 2.00000 140 -6.2351 2.00000 141 -6.2288 2.00000 142 -6.1933 2.00000 143 -6.0933 2.00000 144 -6.0908 2.00000 145 -5.9408 2.00000 146 -5.9223 2.00000 147 -5.7358 2.00000 148 -5.7117 2.00000 149 -5.3513 2.00000 150 -5.3301 2.00000 151 -5.2115 2.00000 152 -5.1640 2.00000 153 -4.9204 2.00000 154 -4.9042 2.00000 155 -4.8465 2.00000 156 -4.8073 2.00000 157 -4.7663 2.00000 158 -4.7390 2.00000 159 -4.6268 2.00000 160 -4.6129 2.00000 161 -4.5949 2.00000 162 -4.5815 2.00000 163 -4.4494 2.00000 164 -4.4398 2.00000 165 -4.3344 2.00000 166 -4.3306 2.00000 167 -4.1532 2.00000 168 -4.1246 2.00000 169 -3.8457 2.00000 170 -3.7707 2.00000 171 -3.7239 2.00000 172 -3.7125 2.00000 173 -3.6464 2.00000 174 -3.6201 2.00000 175 -3.5627 2.00000 176 -3.5268 2.00000 177 -3.4664 2.00000 178 -3.4597 2.00000 179 -3.4195 2.00000 180 -3.3837 2.00000 181 -3.2758 2.00000 182 -3.2458 2.00000 183 -3.2354 2.00000 184 -3.2221 2.00000 185 -3.1997 2.00000 186 -3.1832 2.00000 187 -3.1730 2.00000 188 -3.1703 2.00000 189 -3.1386 2.00000 190 -3.0992 2.00000 191 -3.0781 2.00000 192 -2.9980 2.00000 193 -2.9912 2.00000 194 -2.9620 2.00000 195 -2.9290 2.00000 196 -2.8862 2.00000 197 -2.8739 2.00000 198 -2.8223 2.00000 199 -2.7949 2.00000 200 -2.7373 2.00000 201 -2.7179 2.00000 202 -2.7060 2.00000 203 -2.5696 2.00000 204 -2.5582 2.00000 205 -2.5441 2.00000 206 -2.5302 2.00000 207 -2.5211 2.00000 208 -2.5052 2.00000 209 -2.4121 2.00000 210 -2.3738 2.00000 211 -2.3186 2.00000 212 -2.3168 2.00000 213 -2.2732 2.00000 214 -2.2594 2.00000 215 -2.2199 2.00000 216 -2.2163 2.00000 217 -2.1615 2.00000 218 -2.1389 2.00000 219 -2.1222 2.00000 220 -2.0053 2.00000 221 -1.9697 2.00000 222 -1.9522 2.00000 223 -1.8990 2.00000 224 -1.7870 2.00000 225 -1.7827 2.00000 226 -1.7464 2.00000 227 -1.7337 2.00000 228 -1.7230 2.00000 229 -1.5944 2.00000 230 -1.5914 2.00000 231 -1.5444 2.00000 232 -1.5401 2.00000 233 -1.5234 2.00000 234 -1.4702 2.00000 235 -1.4155 2.00000 236 -1.4057 2.00000 237 -1.3416 2.00000 238 -1.2934 2.00000 239 -1.2825 2.00000 240 -1.2301 2.00000 241 -1.2291 2.00000 242 -1.2048 2.00000 243 -1.1935 2.00000 244 -1.1775 2.00000 245 -1.1507 2.00000 246 -1.1215 2.00000 247 -1.1030 2.00000 248 -1.1029 2.00000 249 -1.0671 2.00000 250 -1.0398 2.00000 251 -1.0274 2.00000 252 -1.0190 2.00000 253 -0.9921 2.00000 254 -0.9687 2.00000 255 -0.9442 2.00000 256 -0.9297 2.00000 257 -0.9241 2.00000 258 -0.9022 2.00000 259 -0.8983 2.00000 260 -0.8735 2.00000 261 -0.8700 2.00000 262 -0.8255 2.00000 263 -0.8242 2.00000 264 -0.8080 2.00000 265 -0.7976 2.00000 266 -0.7870 2.00000 267 -0.7750 2.00000 268 -0.7352 2.00000 269 -0.7281 2.00000 270 -0.7222 2.00000 271 -0.6829 2.00000 272 -0.6577 2.00000 273 -0.6573 2.00000 274 -0.6484 2.00000 275 -0.5789 2.00000 276 -0.5677 2.00000 277 -0.5625 2.00000 278 -0.4756 2.00000 279 -0.3790 2.00000 280 -0.3660 2.00000 281 4.9936 0.00000 282 5.1745 0.00000 283 6.0976 0.00000 284 6.1768 0.00000 285 6.4117 0.00000 286 6.5865 0.00000 287 6.6363 0.00000 288 6.7846 0.00000 289 6.9295 0.00000 290 7.0479 0.00000 291 7.1025 0.00000 292 7.1975 0.00000 293 7.2748 0.00000 294 7.2864 0.00000 295 7.3140 0.00000 296 7.3656 0.00000 297 7.3859 0.00000 298 7.4855 0.00000 299 7.5564 0.00000 300 7.5632 0.00000 301 7.6243 0.00000 302 7.6347 0.00000 303 7.7114 0.00000 304 7.7630 0.00000 305 7.7716 0.00000 306 7.8060 0.00000 307 7.8823 0.00000 308 7.9085 0.00000 309 7.9101 0.00000 310 7.9460 0.00000 311 7.9683 0.00000 312 7.9974 0.00000 313 8.0283 0.00000 314 8.0430 0.00000 315 8.0876 0.00000 316 8.0934 0.00000 317 8.1372 0.00000 318 8.1969 0.00000 319 8.2148 0.00000 320 8.2489 0.00000 321 8.3032 0.00000 322 8.3061 0.00000 323 8.3533 0.00000 324 8.3930 0.00000 325 8.4424 0.00000 326 8.4529 0.00000 327 8.4841 0.00000 328 8.4849 0.00000 329 8.5206 0.00000 330 8.5422 0.00000 331 8.5824 0.00000 332 8.6416 0.00000 333 8.6526 0.00000 334 8.7199 0.00000 335 8.7265 0.00000 336 8.8042 0.00000 337 8.8085 0.00000 338 8.8425 0.00000 339 8.8713 0.00000 340 8.9397 0.00000 341 8.9536 0.00000 342 8.9771 0.00000 343 8.9811 0.00000 344 9.0078 0.00000 345 9.0257 0.00000 346 9.0346 0.00000 347 9.1336 0.00000 348 9.1735 0.00000 349 9.1936 0.00000 350 9.2053 0.00000 351 9.2222 0.00000 352 9.2591 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0059 2.00000 2 -28.0059 2.00000 3 -27.6403 2.00000 4 -27.6402 2.00000 5 -27.5458 2.00000 6 -27.5458 2.00000 7 -27.5394 2.00000 8 -27.5393 2.00000 9 -23.4838 2.00000 10 -23.4775 2.00000 11 -23.4177 2.00000 12 -23.4111 2.00000 13 -23.1061 2.00000 14 -23.0985 2.00000 15 -23.0452 2.00000 16 -23.0427 2.00000 17 -20.0377 2.00000 18 -20.0102 2.00000 19 -19.9592 2.00000 20 -19.9280 2.00000 21 -19.7904 2.00000 22 -19.7723 2.00000 23 -19.7374 2.00000 24 -19.7345 2.00000 25 -19.6890 2.00000 26 -19.6594 2.00000 27 -19.6287 2.00000 28 -19.6274 2.00000 29 -19.5633 2.00000 30 -19.5606 2.00000 31 -19.5546 2.00000 32 -19.5334 2.00000 33 -19.5221 2.00000 34 -19.5019 2.00000 35 -19.4945 2.00000 36 -19.4883 2.00000 37 -19.3104 2.00000 38 -19.2922 2.00000 39 -19.2500 2.00000 40 -19.2349 2.00000 41 -19.2287 2.00000 42 -19.2281 2.00000 43 -19.1955 2.00000 44 -19.1855 2.00000 45 -19.1825 2.00000 46 -19.1772 2.00000 47 -19.1295 2.00000 48 -19.1110 2.00000 49 -19.0826 2.00000 50 -19.0719 2.00000 51 -18.9521 2.00000 52 -18.9127 2.00000 53 -18.9126 2.00000 54 -18.9044 2.00000 55 -18.8697 2.00000 56 -18.8503 2.00000 57 -18.8482 2.00000 58 -18.8479 2.00000 59 -18.8086 2.00000 60 -18.7895 2.00000 61 -18.7538 2.00000 62 -18.7308 2.00000 63 -13.4417 2.00000 64 -13.4401 2.00000 65 -12.8811 2.00000 66 -12.8756 2.00000 67 -12.8305 2.00000 68 -12.8279 2.00000 69 -12.7383 2.00000 70 -12.7349 2.00000 71 -11.5188 2.00000 72 -11.5178 2.00000 73 -11.5102 2.00000 74 -11.5096 2.00000 75 -11.4796 2.00000 76 -11.4794 2.00000 77 -11.1807 2.00000 78 -11.1760 2.00000 79 -11.1542 2.00000 80 -11.1502 2.00000 81 -11.1491 2.00000 82 -11.1437 2.00000 83 -11.1253 2.00000 84 -11.1203 2.00000 85 -11.0950 2.00000 86 -11.0929 2.00000 87 -11.0670 2.00000 88 -11.0623 2.00000 89 -11.0434 2.00000 90 -11.0379 2.00000 91 -11.0375 2.00000 92 -11.0361 2.00000 93 -11.0269 2.00000 94 -11.0250 2.00000 95 -9.4907 2.00000 96 -9.3084 2.00000 97 -9.2737 2.00000 98 -9.1223 2.00000 99 -9.0255 2.00000 100 -8.8510 2.00000 101 -8.8431 2.00000 102 -8.6095 2.00000 103 -8.0982 2.00000 104 -7.9740 2.00000 105 -7.8642 2.00000 106 -7.7390 2.00000 107 -7.6932 2.00000 108 -7.6860 2.00000 109 -7.6529 2.00000 110 -7.6311 2.00000 111 -7.6130 2.00000 112 -7.4944 2.00000 113 -7.4666 2.00000 114 -7.4517 2.00000 115 -7.4327 2.00000 116 -7.4273 2.00000 117 -7.3992 2.00000 118 -7.3544 2.00000 119 -7.3235 2.00000 120 -7.3055 2.00000 121 -7.2446 2.00000 122 -7.2164 2.00000 123 -7.1967 2.00000 124 -7.0927 2.00000 125 -7.0249 2.00000 126 -6.9769 2.00000 127 -6.9550 2.00000 128 -6.8909 2.00000 129 -6.8230 2.00000 130 -6.7468 2.00000 131 -6.6405 2.00000 132 -6.6321 2.00000 133 -6.6132 2.00000 134 -6.5640 2.00000 135 -6.5433 2.00000 136 -6.5401 2.00000 137 -6.4193 2.00000 138 -6.3700 2.00000 139 -6.3364 2.00000 140 -6.2325 2.00000 141 -6.2262 2.00000 142 -6.1866 2.00000 143 -6.1027 2.00000 144 -6.0847 2.00000 145 -5.9511 2.00000 146 -5.9102 2.00000 147 -5.7268 2.00000 148 -5.7209 2.00000 149 -5.3798 2.00000 150 -5.2826 2.00000 151 -5.2347 2.00000 152 -5.1608 2.00000 153 -4.9495 2.00000 154 -4.8978 2.00000 155 -4.8115 2.00000 156 -4.8031 2.00000 157 -4.7815 2.00000 158 -4.6910 2.00000 159 -4.6755 2.00000 160 -4.5925 2.00000 161 -4.5880 2.00000 162 -4.5860 2.00000 163 -4.5198 2.00000 164 -4.3792 2.00000 165 -4.3479 2.00000 166 -4.3371 2.00000 167 -4.1582 2.00000 168 -4.1195 2.00000 169 -3.8607 2.00000 170 -3.7470 2.00000 171 -3.7436 2.00000 172 -3.7050 2.00000 173 -3.6512 2.00000 174 -3.6383 2.00000 175 -3.5306 2.00000 176 -3.5116 2.00000 177 -3.4949 2.00000 178 -3.4341 2.00000 179 -3.4138 2.00000 180 -3.4034 2.00000 181 -3.2939 2.00000 182 -3.2695 2.00000 183 -3.2392 2.00000 184 -3.2190 2.00000 185 -3.1963 2.00000 186 -3.1757 2.00000 187 -3.1743 2.00000 188 -3.1602 2.00000 189 -3.1065 2.00000 190 -3.0991 2.00000 191 -3.0860 2.00000 192 -3.0239 2.00000 193 -3.0069 2.00000 194 -2.9485 2.00000 195 -2.9128 2.00000 196 -2.8811 2.00000 197 -2.8547 2.00000 198 -2.8111 2.00000 199 -2.7925 2.00000 200 -2.7385 2.00000 201 -2.7298 2.00000 202 -2.6852 2.00000 203 -2.5819 2.00000 204 -2.5670 2.00000 205 -2.5508 2.00000 206 -2.5377 2.00000 207 -2.5181 2.00000 208 -2.4871 2.00000 209 -2.4243 2.00000 210 -2.3720 2.00000 211 -2.3355 2.00000 212 -2.2866 2.00000 213 -2.2768 2.00000 214 -2.2747 2.00000 215 -2.2103 2.00000 216 -2.2049 2.00000 217 -2.2013 2.00000 218 -2.1132 2.00000 219 -2.0761 2.00000 220 -2.0323 2.00000 221 -1.9618 2.00000 222 -1.9566 2.00000 223 -1.9125 2.00000 224 -1.7984 2.00000 225 -1.7771 2.00000 226 -1.7699 2.00000 227 -1.7460 2.00000 228 -1.7092 2.00000 229 -1.6003 2.00000 230 -1.5756 2.00000 231 -1.5494 2.00000 232 -1.5295 2.00000 233 -1.5284 2.00000 234 -1.4633 2.00000 235 -1.4135 2.00000 236 -1.4005 2.00000 237 -1.3534 2.00000 238 -1.2892 2.00000 239 -1.2746 2.00000 240 -1.2638 2.00000 241 -1.2390 2.00000 242 -1.2060 2.00000 243 -1.1873 2.00000 244 -1.1847 2.00000 245 -1.1458 2.00000 246 -1.1339 2.00000 247 -1.0867 2.00000 248 -1.0851 2.00000 249 -1.0716 2.00000 250 -1.0496 2.00000 251 -1.0279 2.00000 252 -1.0081 2.00000 253 -0.9730 2.00000 254 -0.9673 2.00000 255 -0.9442 2.00000 256 -0.9169 2.00000 257 -0.9159 2.00000 258 -0.9051 2.00000 259 -0.9045 2.00000 260 -0.8956 2.00000 261 -0.8772 2.00000 262 -0.8395 2.00000 263 -0.8379 2.00000 264 -0.8124 2.00000 265 -0.7983 2.00000 266 -0.7764 2.00000 267 -0.7747 2.00000 268 -0.7258 2.00000 269 -0.7081 2.00000 270 -0.7006 2.00000 271 -0.6916 2.00000 272 -0.6758 2.00000 273 -0.6548 2.00000 274 -0.6509 2.00000 275 -0.5891 2.00000 276 -0.5665 2.00000 277 -0.5624 2.00000 278 -0.4870 2.00000 279 -0.3749 2.00000 280 -0.3558 2.00000 281 5.1730 0.00000 282 5.3923 0.00000 283 5.4419 0.00000 284 5.9756 0.00000 285 6.5266 0.00000 286 6.6592 0.00000 287 6.8640 0.00000 288 6.9368 0.00000 289 6.9503 0.00000 290 7.1078 0.00000 291 7.1220 0.00000 292 7.1377 0.00000 293 7.2591 0.00000 294 7.3435 0.00000 295 7.3615 0.00000 296 7.3820 0.00000 297 7.4056 0.00000 298 7.4562 0.00000 299 7.4576 0.00000 300 7.5402 0.00000 301 7.5607 0.00000 302 7.7291 0.00000 303 7.7513 0.00000 304 7.7560 0.00000 305 7.7735 0.00000 306 7.8206 0.00000 307 7.8411 0.00000 308 7.9095 0.00000 309 7.9243 0.00000 310 7.9388 0.00000 311 7.9658 0.00000 312 7.9768 0.00000 313 8.0362 0.00000 314 8.0505 0.00000 315 8.0683 0.00000 316 8.0865 0.00000 317 8.1387 0.00000 318 8.1540 0.00000 319 8.1797 0.00000 320 8.2386 0.00000 321 8.2475 0.00000 322 8.2529 0.00000 323 8.3954 0.00000 324 8.4177 0.00000 325 8.4372 0.00000 326 8.4471 0.00000 327 8.4884 0.00000 328 8.4916 0.00000 329 8.5803 0.00000 330 8.5873 0.00000 331 8.6256 0.00000 332 8.6700 0.00000 333 8.6908 0.00000 334 8.7481 0.00000 335 8.7513 0.00000 336 8.7880 0.00000 337 8.7973 0.00000 338 8.8075 0.00000 339 8.8223 0.00000 340 8.8387 0.00000 341 8.8973 0.00000 342 8.8999 0.00000 343 8.9201 0.00000 344 9.0365 0.00000 345 9.0507 0.00000 346 9.0516 0.00000 347 9.0568 0.00000 348 9.0905 0.00000 349 9.1280 0.00000 350 9.2175 0.00000 351 9.2330 0.00000 352 9.2419 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0059 2.00000 2 -28.0059 2.00000 3 -27.6403 2.00000 4 -27.6402 2.00000 5 -27.5458 2.00000 6 -27.5457 2.00000 7 -27.5394 2.00000 8 -27.5393 2.00000 9 -23.4851 2.00000 10 -23.4756 2.00000 11 -23.4158 2.00000 12 -23.4126 2.00000 13 -23.1053 2.00000 14 -23.0998 2.00000 15 -23.0464 2.00000 16 -23.0416 2.00000 17 -20.0443 2.00000 18 -20.0186 2.00000 19 -19.9529 2.00000 20 -19.9194 2.00000 21 -19.7884 2.00000 22 -19.7794 2.00000 23 -19.7332 2.00000 24 -19.7302 2.00000 25 -19.6831 2.00000 26 -19.6664 2.00000 27 -19.6270 2.00000 28 -19.6235 2.00000 29 -19.5648 2.00000 30 -19.5597 2.00000 31 -19.5537 2.00000 32 -19.5474 2.00000 33 -19.5280 2.00000 34 -19.4988 2.00000 35 -19.4914 2.00000 36 -19.4760 2.00000 37 -19.3137 2.00000 38 -19.2860 2.00000 39 -19.2408 2.00000 40 -19.2392 2.00000 41 -19.2293 2.00000 42 -19.2246 2.00000 43 -19.1944 2.00000 44 -19.1910 2.00000 45 -19.1845 2.00000 46 -19.1661 2.00000 47 -19.1200 2.00000 48 -19.1197 2.00000 49 -19.1012 2.00000 50 -19.0648 2.00000 51 -18.9514 2.00000 52 -18.9157 2.00000 53 -18.9129 2.00000 54 -18.9057 2.00000 55 -18.8687 2.00000 56 -18.8519 2.00000 57 -18.8503 2.00000 58 -18.8503 2.00000 59 -18.8078 2.00000 60 -18.7888 2.00000 61 -18.7533 2.00000 62 -18.7305 2.00000 63 -13.4441 2.00000 64 -13.4437 2.00000 65 -12.8831 2.00000 66 -12.8776 2.00000 67 -12.8212 2.00000 68 -12.8199 2.00000 69 -12.7386 2.00000 70 -12.7343 2.00000 71 -11.5192 2.00000 72 -11.5186 2.00000 73 -11.5112 2.00000 74 -11.5093 2.00000 75 -11.4826 2.00000 76 -11.4820 2.00000 77 -11.1815 2.00000 78 -11.1765 2.00000 79 -11.1551 2.00000 80 -11.1495 2.00000 81 -11.1482 2.00000 82 -11.1442 2.00000 83 -11.1261 2.00000 84 -11.1216 2.00000 85 -11.0952 2.00000 86 -11.0918 2.00000 87 -11.0670 2.00000 88 -11.0625 2.00000 89 -11.0419 2.00000 90 -11.0388 2.00000 91 -11.0382 2.00000 92 -11.0366 2.00000 93 -11.0272 2.00000 94 -11.0246 2.00000 95 -9.4539 2.00000 96 -9.2620 2.00000 97 -9.2411 2.00000 98 -9.0825 2.00000 99 -9.0577 2.00000 100 -8.8792 2.00000 101 -8.8770 2.00000 102 -8.7196 2.00000 103 -8.0710 2.00000 104 -8.0019 2.00000 105 -7.9153 2.00000 106 -7.7173 2.00000 107 -7.7110 2.00000 108 -7.6842 2.00000 109 -7.6602 2.00000 110 -7.6273 2.00000 111 -7.5990 2.00000 112 -7.5124 2.00000 113 -7.4927 2.00000 114 -7.4610 2.00000 115 -7.4380 2.00000 116 -7.4242 2.00000 117 -7.3991 2.00000 118 -7.3349 2.00000 119 -7.3136 2.00000 120 -7.2943 2.00000 121 -7.2892 2.00000 122 -7.1958 2.00000 123 -7.1445 2.00000 124 -7.0861 2.00000 125 -7.0424 2.00000 126 -6.9389 2.00000 127 -6.9147 2.00000 128 -6.9026 2.00000 129 -6.7468 2.00000 130 -6.7283 2.00000 131 -6.6740 2.00000 132 -6.6493 2.00000 133 -6.5927 2.00000 134 -6.5894 2.00000 135 -6.5595 2.00000 136 -6.5134 2.00000 137 -6.4048 2.00000 138 -6.3449 2.00000 139 -6.2778 2.00000 140 -6.2778 2.00000 141 -6.2658 2.00000 142 -6.1634 2.00000 143 -6.1345 2.00000 144 -6.1261 2.00000 145 -5.9413 2.00000 146 -5.9222 2.00000 147 -5.7421 2.00000 148 -5.6990 2.00000 149 -5.3684 2.00000 150 -5.2948 2.00000 151 -5.1689 2.00000 152 -5.1443 2.00000 153 -4.9845 2.00000 154 -4.8851 2.00000 155 -4.8512 2.00000 156 -4.8167 2.00000 157 -4.7971 2.00000 158 -4.6778 2.00000 159 -4.6776 2.00000 160 -4.6282 2.00000 161 -4.6017 2.00000 162 -4.5851 2.00000 163 -4.4790 2.00000 164 -4.3741 2.00000 165 -4.3145 2.00000 166 -4.2755 2.00000 167 -4.2356 2.00000 168 -4.2075 2.00000 169 -3.8215 2.00000 170 -3.8156 2.00000 171 -3.7776 2.00000 172 -3.6744 2.00000 173 -3.6106 2.00000 174 -3.5805 2.00000 175 -3.5197 2.00000 176 -3.4773 2.00000 177 -3.3986 2.00000 178 -3.3702 2.00000 179 -3.3609 2.00000 180 -3.3043 2.00000 181 -3.2891 2.00000 182 -3.2761 2.00000 183 -3.2160 2.00000 184 -3.2005 2.00000 185 -3.1971 2.00000 186 -3.1968 2.00000 187 -3.1519 2.00000 188 -3.1516 2.00000 189 -3.1370 2.00000 190 -3.1226 2.00000 191 -3.0751 2.00000 192 -3.0517 2.00000 193 -3.0442 2.00000 194 -2.9798 2.00000 195 -2.9384 2.00000 196 -2.9225 2.00000 197 -2.8905 2.00000 198 -2.8691 2.00000 199 -2.8104 2.00000 200 -2.7704 2.00000 201 -2.7463 2.00000 202 -2.6691 2.00000 203 -2.6233 2.00000 204 -2.6062 2.00000 205 -2.6053 2.00000 206 -2.5970 2.00000 207 -2.5312 2.00000 208 -2.5157 2.00000 209 -2.3963 2.00000 210 -2.3843 2.00000 211 -2.3344 2.00000 212 -2.3313 2.00000 213 -2.2459 2.00000 214 -2.2448 2.00000 215 -2.2093 2.00000 216 -2.1920 2.00000 217 -2.1530 2.00000 218 -2.0413 2.00000 219 -2.0131 2.00000 220 -2.0098 2.00000 221 -1.9586 2.00000 222 -1.9527 2.00000 223 -1.8678 2.00000 224 -1.7859 2.00000 225 -1.7598 2.00000 226 -1.7543 2.00000 227 -1.7524 2.00000 228 -1.7472 2.00000 229 -1.5680 2.00000 230 -1.5646 2.00000 231 -1.5462 2.00000 232 -1.5461 2.00000 233 -1.5217 2.00000 234 -1.4897 2.00000 235 -1.4364 2.00000 236 -1.4136 2.00000 237 -1.3427 2.00000 238 -1.3149 2.00000 239 -1.2836 2.00000 240 -1.2393 2.00000 241 -1.2102 2.00000 242 -1.1994 2.00000 243 -1.1915 2.00000 244 -1.1857 2.00000 245 -1.1551 2.00000 246 -1.1282 2.00000 247 -1.0901 2.00000 248 -1.0794 2.00000 249 -1.0640 2.00000 250 -1.0418 2.00000 251 -1.0090 2.00000 252 -1.0072 2.00000 253 -0.9810 2.00000 254 -0.9503 2.00000 255 -0.9414 2.00000 256 -0.9395 2.00000 257 -0.9196 2.00000 258 -0.9189 2.00000 259 -0.9040 2.00000 260 -0.9020 2.00000 261 -0.8686 2.00000 262 -0.8664 2.00000 263 -0.8517 2.00000 264 -0.8344 2.00000 265 -0.8180 2.00000 266 -0.7934 2.00000 267 -0.7577 2.00000 268 -0.7511 2.00000 269 -0.7373 2.00000 270 -0.7359 2.00000 271 -0.7320 2.00000 272 -0.6657 2.00000 273 -0.6500 2.00000 274 -0.6475 2.00000 275 -0.5781 2.00000 276 -0.5584 2.00000 277 -0.5562 2.00000 278 -0.5262 2.00000 279 -0.3734 2.00000 280 -0.3453 2.00000 281 5.2093 0.00000 282 5.4602 0.00000 283 6.2105 0.00000 284 6.2220 0.00000 285 6.3500 0.00000 286 6.4257 0.00000 287 6.5589 0.00000 288 6.7681 0.00000 289 6.7958 0.00000 290 6.8741 0.00000 291 7.0248 0.00000 292 7.0632 0.00000 293 7.1241 0.00000 294 7.1315 0.00000 295 7.2625 0.00000 296 7.3160 0.00000 297 7.3289 0.00000 298 7.3546 0.00000 299 7.3752 0.00000 300 7.6087 0.00000 301 7.6153 0.00000 302 7.6335 0.00000 303 7.7363 0.00000 304 7.7588 0.00000 305 7.7796 0.00000 306 7.8352 0.00000 307 7.8743 0.00000 308 7.9322 0.00000 309 7.9572 0.00000 310 8.0377 0.00000 311 8.0386 0.00000 312 8.0590 0.00000 313 8.0803 0.00000 314 8.0851 0.00000 315 8.1146 0.00000 316 8.1608 0.00000 317 8.2258 0.00000 318 8.2397 0.00000 319 8.2488 0.00000 320 8.2872 0.00000 321 8.3302 0.00000 322 8.3753 0.00000 323 8.3973 0.00000 324 8.4064 0.00000 325 8.4983 0.00000 326 8.5296 0.00000 327 8.5321 0.00000 328 8.5374 0.00000 329 8.5467 0.00000 330 8.5752 0.00000 331 8.5949 0.00000 332 8.7416 0.00000 333 8.7586 0.00000 334 8.7629 0.00000 335 8.7952 0.00000 336 8.7975 0.00000 337 8.8326 0.00000 338 8.8746 0.00000 339 8.8814 0.00000 340 8.9043 0.00000 341 8.9167 0.00000 342 8.9277 0.00000 343 8.9894 0.00000 344 8.9955 0.00000 345 9.0646 0.00000 346 9.0927 0.00000 347 9.0974 0.00000 348 9.1201 0.00000 349 9.1304 0.00000 350 9.1401 0.00000 351 9.2375 0.00000 352 9.2739 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0059 2.00000 2 -28.0059 2.00000 3 -27.6402 2.00000 4 -27.6402 2.00000 5 -27.5458 2.00000 6 -27.5458 2.00000 7 -27.5394 2.00000 8 -27.5394 2.00000 9 -23.4844 2.00000 10 -23.4764 2.00000 11 -23.4168 2.00000 12 -23.4118 2.00000 13 -23.1059 2.00000 14 -23.0993 2.00000 15 -23.0459 2.00000 16 -23.0422 2.00000 17 -20.0442 2.00000 18 -20.0190 2.00000 19 -19.9529 2.00000 20 -19.9200 2.00000 21 -19.7867 2.00000 22 -19.7786 2.00000 23 -19.7336 2.00000 24 -19.7328 2.00000 25 -19.6818 2.00000 26 -19.6671 2.00000 27 -19.6267 2.00000 28 -19.6252 2.00000 29 -19.5638 2.00000 30 -19.5622 2.00000 31 -19.5564 2.00000 32 -19.5434 2.00000 33 -19.5275 2.00000 34 -19.4967 2.00000 35 -19.4953 2.00000 36 -19.4747 2.00000 37 -19.3101 2.00000 38 -19.2894 2.00000 39 -19.2446 2.00000 40 -19.2345 2.00000 41 -19.2303 2.00000 42 -19.2267 2.00000 43 -19.1944 2.00000 44 -19.1912 2.00000 45 -19.1834 2.00000 46 -19.1676 2.00000 47 -19.1248 2.00000 48 -19.1146 2.00000 49 -19.0939 2.00000 50 -19.0701 2.00000 51 -18.9527 2.00000 52 -18.9159 2.00000 53 -18.9121 2.00000 54 -18.9060 2.00000 55 -18.8693 2.00000 56 -18.8515 2.00000 57 -18.8509 2.00000 58 -18.8491 2.00000 59 -18.8080 2.00000 60 -18.7889 2.00000 61 -18.7534 2.00000 62 -18.7307 2.00000 63 -13.4441 2.00000 64 -13.4437 2.00000 65 -12.8806 2.00000 66 -12.8803 2.00000 67 -12.8208 2.00000 68 -12.8202 2.00000 69 -12.7363 2.00000 70 -12.7362 2.00000 71 -11.5192 2.00000 72 -11.5188 2.00000 73 -11.5106 2.00000 74 -11.5098 2.00000 75 -11.4824 2.00000 76 -11.4822 2.00000 77 -11.1793 2.00000 78 -11.1792 2.00000 79 -11.1548 2.00000 80 -11.1544 2.00000 81 -11.1430 2.00000 82 -11.1429 2.00000 83 -11.1253 2.00000 84 -11.1249 2.00000 85 -11.0932 2.00000 86 -11.0931 2.00000 87 -11.0648 2.00000 88 -11.0646 2.00000 89 -11.0405 2.00000 90 -11.0403 2.00000 91 -11.0377 2.00000 92 -11.0375 2.00000 93 -11.0258 2.00000 94 -11.0257 2.00000 95 -9.4539 2.00000 96 -9.2614 2.00000 97 -9.2395 2.00000 98 -9.0778 2.00000 99 -9.0575 2.00000 100 -8.8902 2.00000 101 -8.8770 2.00000 102 -8.7156 2.00000 103 -8.0681 2.00000 104 -8.0054 2.00000 105 -7.9134 2.00000 106 -7.7232 2.00000 107 -7.7198 2.00000 108 -7.6709 2.00000 109 -7.6563 2.00000 110 -7.6242 2.00000 111 -7.5733 2.00000 112 -7.5683 2.00000 113 -7.5163 2.00000 114 -7.4465 2.00000 115 -7.4273 2.00000 116 -7.3941 2.00000 117 -7.3778 2.00000 118 -7.3610 2.00000 119 -7.3087 2.00000 120 -7.2928 2.00000 121 -7.2772 2.00000 122 -7.1989 2.00000 123 -7.1569 2.00000 124 -7.0804 2.00000 125 -7.0658 2.00000 126 -6.9302 2.00000 127 -6.9024 2.00000 128 -6.8940 2.00000 129 -6.7684 2.00000 130 -6.7312 2.00000 131 -6.6817 2.00000 132 -6.6771 2.00000 133 -6.5864 2.00000 134 -6.5617 2.00000 135 -6.5498 2.00000 136 -6.5377 2.00000 137 -6.3862 2.00000 138 -6.3094 2.00000 139 -6.3039 2.00000 140 -6.2843 2.00000 141 -6.2611 2.00000 142 -6.1549 2.00000 143 -6.1516 2.00000 144 -6.1260 2.00000 145 -5.9366 2.00000 146 -5.9252 2.00000 147 -5.7295 2.00000 148 -5.7128 2.00000 149 -5.3434 2.00000 150 -5.3043 2.00000 151 -5.1735 2.00000 152 -5.1669 2.00000 153 -4.9413 2.00000 154 -4.9392 2.00000 155 -4.8255 2.00000 156 -4.8017 2.00000 157 -4.7714 2.00000 158 -4.7405 2.00000 159 -4.6411 2.00000 160 -4.6188 2.00000 161 -4.6175 2.00000 162 -4.5906 2.00000 163 -4.4391 2.00000 164 -4.4287 2.00000 165 -4.3128 2.00000 166 -4.2827 2.00000 167 -4.2410 2.00000 168 -4.2013 2.00000 169 -3.8250 2.00000 170 -3.8207 2.00000 171 -3.7725 2.00000 172 -3.6625 2.00000 173 -3.6000 2.00000 174 -3.5962 2.00000 175 -3.5284 2.00000 176 -3.4641 2.00000 177 -3.3857 2.00000 178 -3.3603 2.00000 179 -3.3536 2.00000 180 -3.3340 2.00000 181 -3.3102 2.00000 182 -3.2584 2.00000 183 -3.2313 2.00000 184 -3.2172 2.00000 185 -3.1958 2.00000 186 -3.1810 2.00000 187 -3.1694 2.00000 188 -3.1353 2.00000 189 -3.1220 2.00000 190 -3.1068 2.00000 191 -3.0751 2.00000 192 -3.0611 2.00000 193 -3.0379 2.00000 194 -2.9684 2.00000 195 -2.9357 2.00000 196 -2.9122 2.00000 197 -2.8767 2.00000 198 -2.8645 2.00000 199 -2.7837 2.00000 200 -2.7777 2.00000 201 -2.7449 2.00000 202 -2.7375 2.00000 203 -2.6277 2.00000 204 -2.6231 2.00000 205 -2.6008 2.00000 206 -2.5788 2.00000 207 -2.5323 2.00000 208 -2.5210 2.00000 209 -2.3887 2.00000 210 -2.3555 2.00000 211 -2.3365 2.00000 212 -2.3264 2.00000 213 -2.2602 2.00000 214 -2.2530 2.00000 215 -2.1926 2.00000 216 -2.1858 2.00000 217 -2.1704 2.00000 218 -2.0569 2.00000 219 -2.0414 2.00000 220 -1.9744 2.00000 221 -1.9624 2.00000 222 -1.9503 2.00000 223 -1.8745 2.00000 224 -1.7760 2.00000 225 -1.7756 2.00000 226 -1.7673 2.00000 227 -1.7587 2.00000 228 -1.7444 2.00000 229 -1.5739 2.00000 230 -1.5579 2.00000 231 -1.5517 2.00000 232 -1.5408 2.00000 233 -1.4969 2.00000 234 -1.4827 2.00000 235 -1.4410 2.00000 236 -1.4068 2.00000 237 -1.3467 2.00000 238 -1.3252 2.00000 239 -1.2822 2.00000 240 -1.2343 2.00000 241 -1.2139 2.00000 242 -1.1995 2.00000 243 -1.1911 2.00000 244 -1.1859 2.00000 245 -1.1445 2.00000 246 -1.1315 2.00000 247 -1.1125 2.00000 248 -1.0686 2.00000 249 -1.0658 2.00000 250 -1.0347 2.00000 251 -1.0114 2.00000 252 -0.9982 2.00000 253 -0.9927 2.00000 254 -0.9854 2.00000 255 -0.9474 2.00000 256 -0.9445 2.00000 257 -0.9193 2.00000 258 -0.9045 2.00000 259 -0.9035 2.00000 260 -0.8859 2.00000 261 -0.8588 2.00000 262 -0.8496 2.00000 263 -0.8294 2.00000 264 -0.8197 2.00000 265 -0.8074 2.00000 266 -0.7987 2.00000 267 -0.7882 2.00000 268 -0.7548 2.00000 269 -0.7350 2.00000 270 -0.7300 2.00000 271 -0.7249 2.00000 272 -0.6797 2.00000 273 -0.6589 2.00000 274 -0.6498 2.00000 275 -0.5934 2.00000 276 -0.5802 2.00000 277 -0.5671 2.00000 278 -0.4719 2.00000 279 -0.3748 2.00000 280 -0.3641 2.00000 281 5.3766 0.00000 282 5.6899 0.00000 283 5.7954 0.00000 284 5.8670 0.00000 285 6.4061 0.00000 286 6.4713 0.00000 287 6.6032 0.00000 288 6.7366 0.00000 289 6.7532 0.00000 290 6.8993 0.00000 291 7.0939 0.00000 292 7.1007 0.00000 293 7.1536 0.00000 294 7.2699 0.00000 295 7.2884 0.00000 296 7.3706 0.00000 297 7.3752 0.00000 298 7.4660 0.00000 299 7.5091 0.00000 300 7.5165 0.00000 301 7.5868 0.00000 302 7.6522 0.00000 303 7.6553 0.00000 304 7.7955 0.00000 305 7.8301 0.00000 306 7.8380 0.00000 307 7.8794 0.00000 308 7.9141 0.00000 309 7.9218 0.00000 310 7.9547 0.00000 311 8.0282 0.00000 312 8.0305 0.00000 313 8.0642 0.00000 314 8.1141 0.00000 315 8.1275 0.00000 316 8.1568 0.00000 317 8.1956 0.00000 318 8.2003 0.00000 319 8.2558 0.00000 320 8.2577 0.00000 321 8.3693 0.00000 322 8.3751 0.00000 323 8.4071 0.00000 324 8.4194 0.00000 325 8.4623 0.00000 326 8.4670 0.00000 327 8.5095 0.00000 328 8.5152 0.00000 329 8.5419 0.00000 330 8.5744 0.00000 331 8.6268 0.00000 332 8.6326 0.00000 333 8.6922 0.00000 334 8.7051 0.00000 335 8.7672 0.00000 336 8.7890 0.00000 337 8.8167 0.00000 338 8.8169 0.00000 339 8.8518 0.00000 340 8.9284 0.00000 341 8.9456 0.00000 342 8.9922 0.00000 343 9.0384 0.00000 344 9.0418 0.00000 345 9.0916 0.00000 346 9.1037 0.00000 347 9.1522 0.00000 348 9.1601 0.00000 349 9.1711 0.00000 350 9.1780 0.00000 351 9.1974 0.00000 352 9.2711 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0059 2.00000 2 -28.0059 2.00000 3 -27.6403 2.00000 4 -27.6402 2.00000 5 -27.5458 2.00000 6 -27.5458 2.00000 7 -27.5394 2.00000 8 -27.5393 2.00000 9 -23.4836 2.00000 10 -23.4772 2.00000 11 -23.4176 2.00000 12 -23.4110 2.00000 13 -23.1064 2.00000 14 -23.0987 2.00000 15 -23.0454 2.00000 16 -23.0428 2.00000 17 -20.0449 2.00000 18 -20.0181 2.00000 19 -19.9532 2.00000 20 -19.9195 2.00000 21 -19.7851 2.00000 22 -19.7791 2.00000 23 -19.7363 2.00000 24 -19.7327 2.00000 25 -19.6797 2.00000 26 -19.6677 2.00000 27 -19.6271 2.00000 28 -19.6258 2.00000 29 -19.5635 2.00000 30 -19.5613 2.00000 31 -19.5600 2.00000 32 -19.5403 2.00000 33 -19.5277 2.00000 34 -19.4989 2.00000 35 -19.4953 2.00000 36 -19.4733 2.00000 37 -19.3059 2.00000 38 -19.2918 2.00000 39 -19.2499 2.00000 40 -19.2326 2.00000 41 -19.2288 2.00000 42 -19.2280 2.00000 43 -19.1971 2.00000 44 -19.1864 2.00000 45 -19.1838 2.00000 46 -19.1699 2.00000 47 -19.1287 2.00000 48 -19.1059 2.00000 49 -19.0911 2.00000 50 -19.0754 2.00000 51 -18.9520 2.00000 52 -18.9158 2.00000 53 -18.9132 2.00000 54 -18.9065 2.00000 55 -18.8699 2.00000 56 -18.8515 2.00000 57 -18.8503 2.00000 58 -18.8485 2.00000 59 -18.8079 2.00000 60 -18.7890 2.00000 61 -18.7535 2.00000 62 -18.7308 2.00000 63 -13.4445 2.00000 64 -13.4433 2.00000 65 -12.8828 2.00000 66 -12.8781 2.00000 67 -12.8219 2.00000 68 -12.8189 2.00000 69 -12.7385 2.00000 70 -12.7340 2.00000 71 -11.5192 2.00000 72 -11.5189 2.00000 73 -11.5120 2.00000 74 -11.5085 2.00000 75 -11.4824 2.00000 76 -11.4822 2.00000 77 -11.1814 2.00000 78 -11.1766 2.00000 79 -11.1547 2.00000 80 -11.1503 2.00000 81 -11.1488 2.00000 82 -11.1436 2.00000 83 -11.1270 2.00000 84 -11.1210 2.00000 85 -11.0948 2.00000 86 -11.0927 2.00000 87 -11.0674 2.00000 88 -11.0620 2.00000 89 -11.0422 2.00000 90 -11.0389 2.00000 91 -11.0384 2.00000 92 -11.0363 2.00000 93 -11.0271 2.00000 94 -11.0244 2.00000 95 -9.4539 2.00000 96 -9.2600 2.00000 97 -9.2371 2.00000 98 -9.0668 2.00000 99 -9.0663 2.00000 100 -8.8911 2.00000 101 -8.8864 2.00000 102 -8.7108 2.00000 103 -8.0716 2.00000 104 -8.0005 2.00000 105 -7.9123 2.00000 106 -7.7439 2.00000 107 -7.7073 2.00000 108 -7.6779 2.00000 109 -7.6523 2.00000 110 -7.6159 2.00000 111 -7.6126 2.00000 112 -7.5144 2.00000 113 -7.5005 2.00000 114 -7.4588 2.00000 115 -7.4364 2.00000 116 -7.4081 2.00000 117 -7.3902 2.00000 118 -7.3244 2.00000 119 -7.3059 2.00000 120 -7.3044 2.00000 121 -7.2776 2.00000 122 -7.1836 2.00000 123 -7.1828 2.00000 124 -7.1026 2.00000 125 -7.0401 2.00000 126 -6.9190 2.00000 127 -6.9007 2.00000 128 -6.8867 2.00000 129 -6.7872 2.00000 130 -6.7538 2.00000 131 -6.6658 2.00000 132 -6.6342 2.00000 133 -6.6312 2.00000 134 -6.6226 2.00000 135 -6.5273 2.00000 136 -6.5048 2.00000 137 -6.3688 2.00000 138 -6.3104 2.00000 139 -6.3045 2.00000 140 -6.2828 2.00000 141 -6.2606 2.00000 142 -6.1823 2.00000 143 -6.1318 2.00000 144 -6.1248 2.00000 145 -5.9523 2.00000 146 -5.9050 2.00000 147 -5.7296 2.00000 148 -5.7207 2.00000 149 -5.3551 2.00000 150 -5.2479 2.00000 151 -5.2130 2.00000 152 -5.1630 2.00000 153 -4.9651 2.00000 154 -4.9324 2.00000 155 -4.8276 2.00000 156 -4.8158 2.00000 157 -4.7825 2.00000 158 -4.6723 2.00000 159 -4.6611 2.00000 160 -4.6203 2.00000 161 -4.6065 2.00000 162 -4.5946 2.00000 163 -4.4837 2.00000 164 -4.4125 2.00000 165 -4.3062 2.00000 166 -4.2909 2.00000 167 -4.2365 2.00000 168 -4.2068 2.00000 169 -3.8213 2.00000 170 -3.8184 2.00000 171 -3.7841 2.00000 172 -3.6574 2.00000 173 -3.6180 2.00000 174 -3.5852 2.00000 175 -3.4936 2.00000 176 -3.4564 2.00000 177 -3.3913 2.00000 178 -3.3692 2.00000 179 -3.3535 2.00000 180 -3.3293 2.00000 181 -3.3014 2.00000 182 -3.2815 2.00000 183 -3.2445 2.00000 184 -3.2106 2.00000 185 -3.1832 2.00000 186 -3.1736 2.00000 187 -3.1590 2.00000 188 -3.1226 2.00000 189 -3.1149 2.00000 190 -3.1036 2.00000 191 -3.0918 2.00000 192 -3.0636 2.00000 193 -3.0330 2.00000 194 -2.9966 2.00000 195 -2.9490 2.00000 196 -2.9395 2.00000 197 -2.8702 2.00000 198 -2.8324 2.00000 199 -2.7924 2.00000 200 -2.7658 2.00000 201 -2.7339 2.00000 202 -2.7272 2.00000 203 -2.6327 2.00000 204 -2.6228 2.00000 205 -2.6078 2.00000 206 -2.5664 2.00000 207 -2.5270 2.00000 208 -2.5129 2.00000 209 -2.4270 2.00000 210 -2.3473 2.00000 211 -2.3263 2.00000 212 -2.3219 2.00000 213 -2.2756 2.00000 214 -2.2442 2.00000 215 -2.2039 2.00000 216 -2.1732 2.00000 217 -2.1648 2.00000 218 -2.0701 2.00000 219 -2.0023 2.00000 220 -1.9987 2.00000 221 -1.9730 2.00000 222 -1.9603 2.00000 223 -1.8779 2.00000 224 -1.7976 2.00000 225 -1.7694 2.00000 226 -1.7650 2.00000 227 -1.7602 2.00000 228 -1.7489 2.00000 229 -1.5694 2.00000 230 -1.5534 2.00000 231 -1.5502 2.00000 232 -1.5419 2.00000 233 -1.4844 2.00000 234 -1.4811 2.00000 235 -1.4334 2.00000 236 -1.4031 2.00000 237 -1.3482 2.00000 238 -1.3128 2.00000 239 -1.2734 2.00000 240 -1.2672 2.00000 241 -1.2241 2.00000 242 -1.2213 2.00000 243 -1.1950 2.00000 244 -1.1903 2.00000 245 -1.1627 2.00000 246 -1.1446 2.00000 247 -1.0905 2.00000 248 -1.0828 2.00000 249 -1.0480 2.00000 250 -1.0236 2.00000 251 -1.0134 2.00000 252 -0.9999 2.00000 253 -0.9634 2.00000 254 -0.9489 2.00000 255 -0.9405 2.00000 256 -0.9229 2.00000 257 -0.9214 2.00000 258 -0.9204 2.00000 259 -0.8985 2.00000 260 -0.8762 2.00000 261 -0.8759 2.00000 262 -0.8718 2.00000 263 -0.8598 2.00000 264 -0.8258 2.00000 265 -0.8233 2.00000 266 -0.7856 2.00000 267 -0.7698 2.00000 268 -0.7406 2.00000 269 -0.7292 2.00000 270 -0.7238 2.00000 271 -0.7213 2.00000 272 -0.6886 2.00000 273 -0.6571 2.00000 274 -0.6527 2.00000 275 -0.6069 2.00000 276 -0.5958 2.00000 277 -0.5599 2.00000 278 -0.4828 2.00000 279 -0.3639 2.00000 280 -0.3594 2.00000 281 5.4608 0.00000 282 5.7157 0.00000 283 5.9457 0.00000 284 5.9826 0.00000 285 6.0419 0.00000 286 6.2229 0.00000 287 6.3493 0.00000 288 6.7173 0.00000 289 6.9971 0.00000 290 7.0074 0.00000 291 7.1534 0.00000 292 7.2186 0.00000 293 7.2231 0.00000 294 7.2740 0.00000 295 7.3315 0.00000 296 7.3847 0.00000 297 7.3894 0.00000 298 7.3945 0.00000 299 7.4540 0.00000 300 7.5887 0.00000 301 7.6247 0.00000 302 7.6634 0.00000 303 7.7514 0.00000 304 7.7615 0.00000 305 7.7847 0.00000 306 7.8514 0.00000 307 7.8878 0.00000 308 7.8918 0.00000 309 7.9136 0.00000 310 7.9869 0.00000 311 8.0069 0.00000 312 8.0464 0.00000 313 8.0917 0.00000 314 8.1052 0.00000 315 8.1466 0.00000 316 8.1487 0.00000 317 8.1544 0.00000 318 8.2261 0.00000 319 8.2269 0.00000 320 8.2663 0.00000 321 8.2994 0.00000 322 8.3323 0.00000 323 8.3510 0.00000 324 8.3738 0.00000 325 8.4173 0.00000 326 8.4432 0.00000 327 8.4601 0.00000 328 8.5503 0.00000 329 8.5678 0.00000 330 8.6200 0.00000 331 8.6340 0.00000 332 8.6812 0.00000 333 8.7145 0.00000 334 8.7658 0.00000 335 8.7682 0.00000 336 8.7723 0.00000 337 8.7998 0.00000 338 8.8687 0.00000 339 8.8718 0.00000 340 8.8867 0.00000 341 8.9170 0.00000 342 8.9225 0.00000 343 8.9581 0.00000 344 9.0431 0.00000 345 9.0524 0.00000 346 9.0885 0.00000 347 9.1877 0.00000 348 9.2018 0.00000 349 9.2112 0.00000 350 9.2235 0.00000 351 9.2565 0.00000 352 9.2713 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.147 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.147 -2.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.731 0.000 -0.000 -16.485 0.000 -0.000 -0.001 -0.001 0.000 -16.734 0.001 0.000 -16.488 0.001 -0.001 -0.001 -0.000 0.001 -16.733 -0.000 0.001 -16.487 0.000 0.000 -16.485 0.000 -0.000 -16.235 0.000 -0.000 -0.001 -0.001 0.000 -16.488 0.001 0.000 -16.238 0.001 -0.001 -0.001 -0.000 0.001 -16.487 -0.000 0.001 -16.237 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.222 0.000 0.088 0.015 0.000 -0.076 -0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.380 0.000 0.000 -1.353 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.017 0.088 0.000 3.229 -0.005 0.000 -1.235 0.013 0.000 0.000 0.034 -0.013 -0.006 -0.026 0.015 0.000 -0.005 3.319 0.000 0.013 -1.309 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.353 0.000 0.000 1.336 0.000 0.000 -0.027 -0.008 0.000 0.000 0.000 0.018 -0.076 0.000 -1.235 0.013 0.000 1.250 -0.021 0.000 0.000 -0.027 0.014 0.005 0.026 -0.001 0.000 0.013 -1.309 0.000 -0.021 1.309 0.000 0.000 0.014 0.009 0.011 0.000 0.000 0.035 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.006 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994428 Edisp (eV): -12.69396 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.68984 1159.68984 1159.68984 Ewald -5392.70352 -8311.72369 -7320.30296 0.00000 -0.00000 405.29627 Hartree 5853.98877 3876.81024 4324.57426 0.00001 0.00005 270.73105 E(xc) -2509.70211 -2514.21388 -2511.09466 0.00014 0.00002 1.23771 Local -8750.07584 -4059.87895 -5301.66563 0.00177 -0.00005 -651.62135 n-local -688.23643 -696.57834 -688.98821 -0.01470 -0.00025 -1.75489 augment 157.31754 170.19555 156.40587 -0.00201 0.00007 -0.77400 Kinetic 10183.66799 10390.49483 10194.57315 0.06264 0.00092 -23.46533 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.80222 -14.84959 -13.55477 -0.00000 0.00000 0.27749 ------------------------------------------------------------------------------------- Total 0.14403 -0.05400 -0.36310 0.00000 0.00000 -0.07305 in kB 0.15498 -0.05811 -0.39071 0.00000 0.00000 -0.07860 external pressure = -0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.96 direct lattice vectors reciprocal lattice vectors 19.733869289 0.000000000 -0.099713069 0.050697643 -0.062507164 0.004619837 9.866934645 7.999083104 -0.049856534 0.000000000 0.125014328 0.000000000 -0.859943144 0.000000000 9.436932634 0.000535684 0.000000000 0.106015450 length of vectors 19.734121207 12.702134288 9.476032912 0.080614759 0.125014328 0.106016803 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.144E-04 0.506E+02 0.127E+03 0.151E-10 -.511E+02 0.586E+00 0.000E+00 0.499E+00 -.170E-02 -.791E-07 -.556E-03 0.128E+03 -.144E-04 -.506E+02 -.127E+03 -.152E-10 0.511E+02 -.586E+00 0.000E+00 -.499E+00 0.170E-02 0.791E-07 0.556E-03 -.133E+03 -.604E-05 0.577E+02 0.133E+03 0.124E-10 -.579E+02 0.728E+00 -.424E-21 0.225E+00 0.353E-02 0.358E-06 0.116E-03 0.133E+03 0.604E-05 -.577E+02 -.133E+03 0.138E-11 0.579E+02 -.728E+00 0.424E-21 -.225E+00 -.353E-02 -.358E-06 -.116E-03 -.347E+02 -.764E+02 -.643E+02 0.341E+02 0.758E+02 0.649E+02 0.477E+00 0.580E+00 -.474E+00 0.159E-02 -.475E-03 0.536E-03 0.347E+02 -.764E+02 0.643E+02 -.341E+02 0.758E+02 -.649E+02 -.477E+00 0.580E+00 0.474E+00 -.159E-02 -.475E-03 -.536E-03 0.347E+02 0.764E+02 0.643E+02 -.341E+02 -.758E+02 -.649E+02 -.477E+00 -.580E+00 0.474E+00 -.159E-02 0.475E-03 -.536E-03 -.347E+02 0.764E+02 -.643E+02 0.341E+02 -.758E+02 0.649E+02 0.477E+00 -.580E+00 -.474E+00 0.159E-02 0.475E-03 0.536E-03 -.758E-12 -.856E-14 -.211E-11 0.206E-12 0.336E-12 0.833E-13 0.252E-27 0.000E+00 0.202E-27 0.642E-13 0.143E-12 -.272E-12 0.582E-13 0.902E-13 0.362E-13 0.152E-12 -.228E-11 0.394E-12 0.505E-28 0.000E+00 0.505E-28 0.728E-12 -.387E-12 0.232E-11 -.489E-13 -.566E-13 -.277E-13 -.344E-12 -.132E-11 0.994E-11 0.401E-27 0.000E+00 0.000E+00 -.297E-12 -.563E-12 -.108E-11 -.402E-12 -.393E-12 0.187E-11 -.265E-12 -.776E-12 -.189E-12 0.240E-27 0.000E+00 0.000E+00 -.583E-12 0.203E-12 -.192E-11 -.148E+01 0.175E+01 0.409E+01 0.146E+01 -.160E+01 -.455E+01 0.159E-01 -.110E+00 0.454E+00 -.352E-03 0.445E-03 0.108E-02 0.148E+01 0.175E+01 -.409E+01 -.146E+01 -.160E+01 0.455E+01 -.159E-01 -.110E+00 -.454E+00 0.353E-03 0.445E-03 -.108E-02 0.148E+01 -.175E+01 -.409E+01 -.146E+01 0.160E+01 0.455E+01 -.159E-01 0.110E+00 -.454E+00 0.352E-03 -.445E-03 -.108E-02 -.148E+01 -.175E+01 0.409E+01 0.146E+01 0.160E+01 -.455E+01 0.159E-01 0.110E+00 0.454E+00 -.353E-03 -.445E-03 0.108E-02 -.562E+02 -.153E+00 -.315E+01 0.553E+02 -.154E+01 0.399E+01 0.978E+00 0.172E+01 -.852E+00 -.421E-02 0.147E-02 0.162E-02 0.562E+02 -.153E+00 0.315E+01 -.553E+02 -.154E+01 -.399E+01 -.978E+00 0.172E+01 0.852E+00 0.421E-02 0.147E-02 -.162E-02 0.562E+02 0.153E+00 0.315E+01 -.553E+02 0.154E+01 -.399E+01 -.978E+00 -.172E+01 0.852E+00 0.421E-02 -.147E-02 -.162E-02 -.562E+02 0.153E+00 -.315E+01 0.553E+02 0.154E+01 0.399E+01 0.978E+00 -.172E+01 -.852E+00 -.421E-02 -.147E-02 0.162E-02 0.457E+02 0.274E+01 0.986E+01 -.482E+02 -.170E+01 -.957E+01 0.241E+01 -.104E+01 -.286E+00 -.455E-02 0.209E-02 -.199E-02 -.457E+02 0.274E+01 -.986E+01 0.482E+02 -.170E+01 0.957E+01 -.241E+01 -.104E+01 0.286E+00 0.455E-02 0.209E-02 0.199E-02 -.457E+02 -.274E+01 -.986E+01 0.482E+02 0.170E+01 0.957E+01 -.241E+01 0.104E+01 0.286E+00 0.455E-02 -.209E-02 0.199E-02 0.457E+02 -.274E+01 0.986E+01 -.482E+02 0.170E+01 -.957E+01 0.241E+01 0.104E+01 -.286E+00 -.455E-02 -.209E-02 -.199E-02 0.151E+02 -.590E-05 -.553E+02 -.155E+02 0.986E-11 0.555E+02 0.405E+00 -.542E-19 -.221E+00 -.622E-03 0.437E-06 0.620E-02 -.151E+02 0.590E-05 0.553E+02 0.155E+02 0.114E-11 -.555E+02 -.405E+00 0.542E-19 0.221E+00 0.622E-03 -.437E-06 -.620E-02 0.317E+02 -.464E-05 0.749E+02 -.323E+02 -.580E-11 -.754E+02 0.575E+00 0.542E-19 0.607E+00 -.780E-03 0.326E-06 0.538E-02 -.317E+02 0.464E-05 -.749E+02 0.323E+02 0.172E-12 0.754E+02 -.575E+00 -.542E-19 -.607E+00 0.780E-03 -.326E-06 -.538E-02 0.195E+02 -.798E+02 0.293E+02 -.197E+02 0.800E+02 -.297E+02 0.274E+00 -.122E+00 0.342E+00 0.512E-03 0.741E-04 -.104E-02 -.195E+02 -.798E+02 -.293E+02 0.197E+02 0.800E+02 0.297E+02 -.274E+00 -.122E+00 -.342E+00 -.512E-03 0.743E-04 0.104E-02 -.195E+02 0.798E+02 -.293E+02 0.197E+02 -.800E+02 0.297E+02 -.274E+00 0.122E+00 -.342E+00 -.512E-03 -.741E-04 0.104E-02 0.195E+02 0.798E+02 0.293E+02 -.197E+02 -.800E+02 -.297E+02 0.274E+00 0.122E+00 0.342E+00 0.512E-03 -.743E-04 -.104E-02 0.272E+02 -.215E+03 0.970E+02 -.372E+02 0.250E+03 -.117E+03 0.101E+02 -.355E+02 0.197E+02 -.847E-03 0.236E-02 -.151E-02 -.272E+02 -.215E+03 -.970E+02 0.372E+02 0.250E+03 0.117E+03 -.101E+02 -.355E+02 -.197E+02 0.848E-03 0.236E-02 0.151E-02 -.272E+02 0.215E+03 -.970E+02 0.372E+02 -.250E+03 0.117E+03 -.101E+02 0.355E+02 -.197E+02 0.847E-03 -.236E-02 0.151E-02 0.272E+02 0.215E+03 0.970E+02 -.372E+02 -.250E+03 -.117E+03 0.101E+02 0.355E+02 0.197E+02 -.848E-03 -.236E-02 -.151E-02 0.511E+01 0.225E+03 0.115E+03 -.139E+02 -.261E+03 -.137E+03 0.881E+01 0.360E+02 0.220E+02 -.189E-02 0.206E-02 0.571E-02 -.511E+01 0.225E+03 -.115E+03 0.139E+02 -.261E+03 0.137E+03 -.881E+01 0.360E+02 -.220E+02 0.189E-02 0.206E-02 -.571E-02 -.511E+01 -.225E+03 -.115E+03 0.139E+02 0.261E+03 0.137E+03 -.881E+01 -.360E+02 -.220E+02 0.189E-02 -.206E-02 -.571E-02 0.511E+01 -.225E+03 0.115E+03 -.139E+02 0.261E+03 -.137E+03 0.881E+01 -.360E+02 0.220E+02 -.189E-02 -.206E-02 0.571E-02 0.341E+02 0.344E+01 -.237E+03 -.484E+02 -.428E+01 0.279E+03 0.144E+02 0.819E+00 -.417E+02 -.604E-03 -.461E-03 -.350E-02 -.341E+02 0.344E+01 0.237E+03 0.484E+02 -.428E+01 -.279E+03 -.144E+02 0.819E+00 0.417E+02 0.604E-03 -.461E-03 0.350E-02 -.341E+02 -.344E+01 0.237E+03 0.484E+02 0.428E+01 -.279E+03 -.144E+02 -.819E+00 0.417E+02 0.604E-03 0.461E-03 0.350E-02 0.341E+02 -.344E+01 -.237E+03 -.484E+02 0.428E+01 0.279E+03 0.144E+02 -.819E+00 -.417E+02 -.604E-03 0.461E-03 -.350E-02 -.132E+02 -.202E+03 0.106E+03 0.490E+01 0.236E+03 -.124E+03 0.831E+01 -.340E+02 0.175E+02 -.393E-02 0.318E-02 -.354E-03 0.132E+02 -.202E+03 -.106E+03 -.490E+01 0.236E+03 0.124E+03 -.831E+01 -.340E+02 -.175E+02 0.393E-02 0.318E-02 0.354E-03 0.132E+02 0.202E+03 -.106E+03 -.490E+01 -.236E+03 0.124E+03 -.831E+01 0.340E+02 -.175E+02 0.393E-02 -.318E-02 0.354E-03 -.132E+02 0.202E+03 0.106E+03 0.490E+01 -.236E+03 -.124E+03 0.831E+01 0.340E+02 0.175E+02 -.393E-02 -.318E-02 -.354E-03 0.168E+02 0.196E+03 0.108E+03 -.276E+02 -.228E+03 -.126E+03 0.108E+02 0.328E+02 0.177E+02 0.525E-03 0.868E-03 0.141E-02 -.168E+02 0.196E+03 -.108E+03 0.276E+02 -.228E+03 0.126E+03 -.108E+02 0.328E+02 -.177E+02 -.525E-03 0.868E-03 -.141E-02 -.168E+02 -.196E+03 -.108E+03 0.276E+02 0.228E+03 0.126E+03 -.108E+02 -.328E+02 -.177E+02 -.525E-03 -.868E-03 -.141E-02 0.168E+02 -.196E+03 0.108E+03 -.276E+02 0.228E+03 -.126E+03 0.108E+02 -.328E+02 0.177E+02 0.525E-03 -.868E-03 0.141E-02 0.305E+02 -.199E+01 -.217E+03 -.427E+02 0.306E+01 0.255E+03 0.122E+02 -.108E+01 -.386E+02 -.140E-03 0.115E-02 0.158E-02 -.305E+02 -.199E+01 0.217E+03 0.427E+02 0.306E+01 -.255E+03 -.122E+02 -.108E+01 0.386E+02 0.140E-03 0.115E-02 -.158E-02 -.305E+02 0.199E+01 0.217E+03 0.427E+02 -.306E+01 -.255E+03 -.122E+02 0.108E+01 0.386E+02 0.140E-03 -.115E-02 -.158E-02 0.305E+02 0.199E+01 -.217E+03 -.427E+02 -.306E+01 0.255E+03 0.122E+02 0.108E+01 -.386E+02 -.140E-03 -.115E-02 0.158E-02 -.248E+03 -.488E+02 -.105E+02 0.288E+03 0.553E+02 0.143E+02 -.405E+02 -.655E+01 -.369E+01 0.678E-03 -.108E-02 0.624E-03 0.248E+03 -.488E+02 0.105E+02 -.288E+03 0.553E+02 -.143E+02 0.405E+02 -.655E+01 0.369E+01 -.679E-03 -.108E-02 -.624E-03 0.248E+03 0.488E+02 0.105E+02 -.288E+03 -.553E+02 -.143E+02 0.405E+02 0.655E+01 0.369E+01 -.678E-03 0.108E-02 -.624E-03 -.248E+03 0.488E+02 -.105E+02 0.288E+03 -.553E+02 0.143E+02 -.405E+02 0.655E+01 -.369E+01 0.679E-03 0.108E-02 0.624E-03 -.271E+03 0.180E+02 -.370E+00 0.318E+03 -.193E+02 0.114E+01 -.470E+02 0.128E+01 -.806E+00 0.116E-01 0.725E-03 0.103E-02 0.271E+03 0.180E+02 0.370E+00 -.318E+03 -.193E+02 -.114E+01 0.470E+02 0.128E+01 0.806E+00 -.116E-01 0.725E-03 -.103E-02 0.271E+03 -.180E+02 0.370E+00 -.318E+03 0.193E+02 -.114E+01 0.470E+02 -.128E+01 0.806E+00 -.116E-01 -.725E-03 -.103E-02 -.271E+03 -.180E+02 -.370E+00 0.318E+03 0.193E+02 0.114E+01 -.470E+02 -.128E+01 -.806E+00 0.116E-01 -.725E-03 0.103E-02 -.466E+01 -.373E-05 -.116E+03 -.933E+01 -.118E-11 0.826E+02 0.140E+02 0.000E+00 0.329E+02 -.140E-02 -.198E-06 0.538E-02 0.466E+01 0.373E-05 0.116E+03 0.933E+01 -.562E-11 -.826E+02 -.140E+02 0.000E+00 -.329E+02 0.140E-02 0.198E-06 -.538E-02 0.966E+00 0.239E-05 -.108E+03 -.545E+01 0.931E-11 0.755E+02 0.448E+01 0.271E-19 0.329E+02 0.171E-03 -.266E-07 -.306E-02 -.966E+00 -.239E-05 0.108E+03 0.545E+01 -.722E-11 -.755E+02 -.448E+01 -.271E-19 -.329E+02 -.171E-03 0.266E-07 0.306E-02 0.225E+02 0.527E+02 0.737E-02 -.278E+02 -.205E+02 -.980E+01 0.530E+01 -.323E+02 0.983E+01 -.676E-04 0.368E-04 -.119E-03 -.225E+02 0.527E+02 -.734E-02 0.278E+02 -.205E+02 0.980E+01 -.530E+01 -.323E+02 -.983E+01 0.677E-04 0.364E-04 0.119E-03 -.225E+02 -.527E+02 -.737E-02 0.278E+02 0.205E+02 0.980E+01 -.530E+01 0.323E+02 -.983E+01 0.676E-04 -.368E-04 0.119E-03 0.225E+02 -.527E+02 0.734E-02 -.278E+02 0.205E+02 -.980E+01 0.530E+01 0.323E+02 0.983E+01 -.677E-04 -.364E-04 -.119E-03 0.185E+02 -.106E+03 0.149E+03 -.538E+02 0.992E+02 -.167E+03 0.354E+02 0.677E+01 0.179E+02 0.127E-03 0.173E-02 0.308E-02 -.185E+02 -.106E+03 -.149E+03 0.538E+02 0.992E+02 0.167E+03 -.354E+02 0.677E+01 -.179E+02 -.127E-03 0.173E-02 -.308E-02 -.185E+02 0.106E+03 -.149E+03 0.538E+02 -.992E+02 0.167E+03 -.354E+02 -.677E+01 -.179E+02 -.127E-03 -.173E-02 -.308E-02 0.185E+02 0.106E+03 0.149E+03 -.538E+02 -.992E+02 -.167E+03 0.354E+02 -.677E+01 0.179E+02 0.127E-03 -.173E-02 0.308E-02 0.239E+02 0.118E+03 0.778E+02 -.613E+02 -.108E+03 -.753E+02 0.374E+02 -.108E+02 -.252E+01 0.204E-02 0.250E-02 -.856E-02 -.239E+02 0.118E+03 -.778E+02 0.613E+02 -.108E+03 0.753E+02 -.374E+02 -.108E+02 0.252E+01 -.204E-02 0.250E-02 0.856E-02 -.239E+02 -.118E+03 -.778E+02 0.613E+02 0.108E+03 0.753E+02 -.374E+02 0.108E+02 0.252E+01 -.204E-02 -.250E-02 0.856E-02 0.239E+02 -.118E+03 0.778E+02 -.613E+02 0.108E+03 -.753E+02 0.374E+02 0.108E+02 -.252E+01 0.204E-02 -.250E-02 -.856E-02 -.189E+02 0.348E+02 -.287E+02 0.399E+02 -.127E+02 0.415E+02 -.210E+02 -.221E+02 -.128E+02 0.126E-02 0.131E-02 0.122E-02 0.189E+02 0.348E+02 0.287E+02 -.399E+02 -.127E+02 -.415E+02 0.210E+02 -.221E+02 0.128E+02 -.126E-02 0.131E-02 -.122E-02 0.189E+02 -.348E+02 0.287E+02 -.399E+02 0.127E+02 -.415E+02 0.210E+02 0.221E+02 0.128E+02 -.126E-02 -.131E-02 -.122E-02 -.189E+02 -.348E+02 -.287E+02 0.399E+02 0.127E+02 0.415E+02 -.210E+02 0.221E+02 -.128E+02 0.126E-02 -.131E-02 0.122E-02 0.327E+02 0.589E-05 -.502E+02 -.608E+02 0.674E-11 0.273E+02 0.281E+02 0.000E+00 0.228E+02 0.174E-02 -.331E-07 -.561E-02 -.327E+02 -.589E-05 0.502E+02 0.608E+02 -.377E-11 -.273E+02 -.281E+02 0.000E+00 -.228E+02 -.174E-02 0.331E-07 0.561E-02 -.719E+02 0.544E-05 -.364E+02 0.797E+02 0.432E-12 0.379E+02 -.785E+01 0.000E+00 -.147E+01 0.679E-04 -.410E-07 0.635E-03 0.719E+02 -.544E-05 0.364E+02 -.797E+02 -.789E-12 -.379E+02 0.785E+01 0.000E+00 0.147E+01 -.679E-04 0.410E-07 -.635E-03 0.322E+02 -.828E-06 -.912E+02 -.362E+02 -.469E-13 0.986E+02 0.403E+01 0.169E-20 -.742E+01 0.742E-04 0.486E-07 0.572E-03 -.322E+02 0.828E-06 0.912E+02 0.362E+02 -.710E-12 -.986E+02 -.403E+01 -.169E-20 0.742E+01 -.742E-04 -.486E-07 -.572E-03 -.533E+02 0.315E-05 -.382E+02 0.601E+02 0.143E-11 0.410E+02 -.678E+01 0.847E-21 -.276E+01 0.167E-03 -.768E-08 -.338E-03 0.533E+02 -.315E-05 0.382E+02 -.601E+02 -.113E-11 -.410E+02 0.678E+01 -.847E-21 0.276E+01 -.167E-03 0.768E-08 0.338E-03 0.477E+02 0.789E-06 -.895E+02 -.528E+02 0.156E-11 0.962E+02 0.513E+01 0.000E+00 -.669E+01 -.595E-04 0.696E-08 -.482E-03 -.477E+02 -.789E-06 0.895E+02 0.528E+02 -.107E-11 -.962E+02 -.513E+01 0.000E+00 0.669E+01 0.595E-04 -.697E-08 0.482E-03 -.364E+02 0.275E+02 -.480E+02 0.408E+02 -.295E+02 0.532E+02 -.442E+01 0.195E+01 -.511E+01 -.420E-04 -.154E-04 -.316E-04 0.364E+02 0.275E+02 0.480E+02 -.408E+02 -.295E+02 -.532E+02 0.442E+01 0.195E+01 0.511E+01 0.419E-04 -.154E-04 0.316E-04 0.364E+02 -.275E+02 0.480E+02 -.408E+02 0.295E+02 -.532E+02 0.442E+01 -.195E+01 0.511E+01 0.420E-04 0.154E-04 0.316E-04 -.364E+02 -.275E+02 -.480E+02 0.408E+02 0.295E+02 0.532E+02 -.442E+01 -.195E+01 -.511E+01 -.419E-04 0.154E-04 -.316E-04 0.401E+02 0.656E+02 0.197E+02 -.442E+02 -.717E+02 -.216E+02 0.414E+01 0.611E+01 0.187E+01 -.244E-03 -.207E-03 -.617E-04 -.401E+02 0.656E+02 -.197E+02 0.442E+02 -.717E+02 0.216E+02 -.414E+01 0.611E+01 -.187E+01 0.244E-03 -.207E-03 0.617E-04 -.401E+02 -.656E+02 -.197E+02 0.442E+02 0.717E+02 0.216E+02 -.414E+01 -.611E+01 -.187E+01 0.244E-03 0.207E-03 0.617E-04 0.401E+02 -.656E+02 0.197E+02 -.442E+02 0.717E+02 -.216E+02 0.414E+01 -.611E+01 0.187E+01 -.244E-03 0.207E-03 -.617E-04 -.620E+02 -.183E+02 0.464E+02 0.689E+02 0.180E+02 -.501E+02 -.692E+01 0.377E+00 0.365E+01 0.231E-03 0.196E-03 0.140E-03 0.620E+02 -.183E+02 -.464E+02 -.689E+02 0.180E+02 0.501E+02 0.692E+01 0.377E+00 -.365E+01 -.231E-03 0.196E-03 -.140E-03 0.620E+02 0.183E+02 -.464E+02 -.689E+02 -.180E+02 0.501E+02 0.692E+01 -.377E+00 -.365E+01 -.231E-03 -.196E-03 -.140E-03 -.620E+02 0.183E+02 0.464E+02 0.689E+02 -.180E+02 -.501E+02 -.692E+01 -.377E+00 0.365E+01 0.231E-03 -.196E-03 0.140E-03 -.200E+02 -.459E+02 -.241E+02 0.214E+02 0.495E+02 0.309E+02 -.137E+01 -.361E+01 -.684E+01 -.743E-05 0.407E-03 0.789E-03 0.200E+02 -.459E+02 0.241E+02 -.214E+02 0.495E+02 -.309E+02 0.137E+01 -.361E+01 0.684E+01 0.742E-05 0.407E-03 -.789E-03 0.200E+02 0.459E+02 0.241E+02 -.214E+02 -.495E+02 -.309E+02 0.137E+01 0.361E+01 0.684E+01 0.743E-05 -.407E-03 -.789E-03 -.200E+02 0.459E+02 -.241E+02 0.214E+02 -.495E+02 0.309E+02 -.137E+01 0.361E+01 -.684E+01 -.742E-05 -.407E-03 0.789E-03 -.466E+02 0.218E+02 0.642E+02 0.514E+02 -.210E+02 -.710E+02 -.477E+01 -.843E+00 0.680E+01 -.980E-04 -.504E-04 -.101E-03 0.466E+02 0.218E+02 -.642E+02 -.514E+02 -.210E+02 0.710E+02 0.477E+01 -.843E+00 -.680E+01 0.982E-04 -.504E-04 0.101E-03 0.466E+02 -.218E+02 -.642E+02 -.514E+02 0.210E+02 0.710E+02 0.477E+01 0.843E+00 -.680E+01 0.980E-04 0.504E-04 0.101E-03 -.466E+02 -.218E+02 0.642E+02 0.514E+02 0.210E+02 -.710E+02 -.477E+01 0.843E+00 0.680E+01 -.982E-04 0.504E-04 -.101E-03 -.388E+02 0.575E+02 -.235E+02 0.426E+02 -.623E+02 0.290E+02 -.373E+01 0.482E+01 -.549E+01 0.264E-03 -.107E-03 -.820E-03 0.388E+02 0.575E+02 0.235E+02 -.426E+02 -.623E+02 -.290E+02 0.373E+01 0.482E+01 0.549E+01 -.265E-03 -.107E-03 0.820E-03 0.388E+02 -.575E+02 0.235E+02 -.426E+02 0.623E+02 -.290E+02 0.373E+01 -.482E+01 0.549E+01 -.264E-03 0.107E-03 0.820E-03 -.388E+02 -.575E+02 -.235E+02 0.426E+02 0.623E+02 0.290E+02 -.373E+01 -.482E+01 -.549E+01 0.265E-03 0.107E-03 -.820E-03 -.226E+01 0.801E+02 -.371E+01 0.292E+01 -.878E+02 0.319E+01 -.682E+00 0.765E+01 0.514E+00 0.898E-04 0.264E-03 0.236E-03 0.226E+01 0.801E+02 0.371E+01 -.292E+01 -.878E+02 -.319E+01 0.682E+00 0.765E+01 -.514E+00 -.897E-04 0.264E-03 -.236E-03 0.226E+01 -.801E+02 0.371E+01 -.292E+01 0.878E+02 -.319E+01 0.682E+00 -.765E+01 -.514E+00 -.898E-04 -.264E-03 -.236E-03 -.226E+01 -.801E+02 -.371E+01 0.292E+01 0.878E+02 0.319E+01 -.682E+00 -.765E+01 0.514E+00 0.897E-04 -.264E-03 0.236E-03 0.445E+02 -.104E+02 0.214E+02 -.512E+02 0.121E+02 -.253E+02 0.665E+01 -.175E+01 0.384E+01 0.536E-03 0.294E-05 0.390E-03 -.445E+02 -.104E+02 -.214E+02 0.512E+02 0.121E+02 0.253E+02 -.665E+01 -.175E+01 -.384E+01 -.535E-03 0.296E-05 -.390E-03 -.445E+02 0.104E+02 -.214E+02 0.512E+02 -.121E+02 0.253E+02 -.665E+01 0.175E+01 -.384E+01 -.536E-03 -.294E-05 -.390E-03 0.445E+02 0.104E+02 0.214E+02 -.512E+02 -.121E+02 -.253E+02 0.665E+01 0.175E+01 0.384E+01 0.535E-03 -.296E-05 0.390E-03 -.591E+02 0.452E-06 0.161E+02 0.661E+02 0.438E-12 -.185E+02 -.702E+01 -.169E-20 0.245E+01 -.830E-03 -.455E-07 -.137E-04 0.591E+02 -.452E-06 -.161E+02 -.661E+02 0.331E-12 0.185E+02 0.702E+01 0.169E-20 -.245E+01 0.830E-03 0.455E-07 0.137E-04 0.134E+02 0.291E-06 -.794E+02 -.138E+02 0.681E-12 0.875E+02 0.437E+00 0.000E+00 -.810E+01 -.642E-05 -.695E-07 -.252E-03 -.134E+02 -.291E-06 0.794E+02 0.138E+02 -.727E-13 -.875E+02 -.437E+00 0.000E+00 0.810E+01 0.642E-05 0.695E-07 0.252E-03 ----------------------------------------------------------------------------------------------- -.574E-10 -.896E-10 -.404E-11 0.233E-12 -.813E-13 0.384E-12 0.444E-14 -.178E-14 0.178E-14 -.426E-11 -.563E-11 0.374E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37649 0.00000 3.88967 -0.005905 -0.000000 0.006618 5.49744 0.00000 5.44755 0.005905 -0.000000 -0.006618 2.97717 0.00000 8.78538 0.001361 -0.000000 0.002172 15.89675 0.00000 0.55184 -0.001361 -0.000000 -0.002172 22.86372 4.95033 7.82644 -0.001661 -0.002866 -0.003092 15.74408 4.95033 1.41106 0.001661 -0.002866 0.003092 5.87714 3.04875 1.46092 0.001661 0.002866 0.003092 12.99678 3.04875 7.87630 -0.001661 0.002866 -0.003092 9.43696 0.00000 4.66861 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50350 3.99954 4.69354 0.000000 -0.000000 0.000000 14.37043 3.99954 4.64368 0.000000 -0.000000 0.000000 19.55420 4.00451 2.20978 -0.012194 0.004433 0.004774 19.05359 4.00451 7.02773 0.012194 0.004433 -0.004774 9.18666 3.99458 7.07758 0.012194 -0.004433 -0.004774 9.68727 3.99458 2.25964 -0.012194 -0.004433 0.004774 21.18972 5.28188 4.77095 0.007138 0.015426 -0.000121 17.41807 5.28188 4.46655 -0.007138 0.015426 0.000121 7.55114 2.71721 4.51641 -0.007138 -0.015426 0.000121 11.32279 2.71721 4.82081 0.007138 -0.015426 -0.000121 16.94153 2.72884 9.23216 0.000495 -0.005056 -0.000427 21.66627 2.72884 0.00535 -0.000495 -0.005056 0.000427 11.79933 5.27024 0.05521 -0.000495 0.005056 0.000427 7.07459 5.27024 9.28201 0.000495 0.005056 -0.000427 3.85202 0.00000 2.56502 -0.004265 -0.000000 0.008724 15.02191 0.00000 6.77220 0.004265 -0.000000 -0.008724 2.23391 0.00000 5.74232 -0.006511 -0.000000 0.007495 16.64001 0.00000 3.59490 0.006511 -0.000000 -0.007495 23.23083 6.21422 1.15905 0.008190 0.005502 0.005749 15.37697 6.21422 8.07846 -0.008190 0.005502 -0.005749 5.51003 1.78487 8.12831 -0.008190 -0.005502 -0.005749 13.36389 1.78487 1.20890 0.008190 -0.005502 0.005749 20.33510 3.85114 8.58767 -0.005218 -0.012935 0.007758 18.27269 3.85114 0.64984 0.005218 -0.012935 -0.007758 8.40576 4.14794 0.69970 0.005218 0.012935 -0.007758 10.46817 4.14794 8.63752 -0.005218 0.012935 0.007758 20.77663 4.15555 3.90184 -0.018505 -0.004128 -0.000122 17.83116 4.15555 5.33566 0.018505 -0.004128 0.000122 7.96423 3.84353 5.38552 0.018505 0.004128 0.000122 10.90970 3.84353 3.95170 -0.018505 0.004128 -0.000122 20.61213 5.12274 6.11774 -0.012530 -0.008331 0.000789 17.99567 5.12274 3.11977 0.012530 -0.008331 -0.000789 8.12873 2.87634 3.16962 0.012530 0.008331 -0.000789 10.74519 2.87634 6.16760 -0.012530 0.008331 0.000789 20.74827 6.58068 4.15672 -0.022417 0.015251 -0.016561 17.85952 6.58068 5.08079 0.022417 0.015251 0.016561 7.99259 1.41841 5.13065 0.022417 -0.015251 0.016561 10.88134 1.41841 4.20657 -0.022417 -0.015251 -0.016561 20.29160 1.43592 8.86897 -0.002123 0.019899 0.005491 18.31619 1.43592 0.36854 0.002123 0.019899 -0.005491 8.44926 6.56317 0.41840 0.002123 -0.019899 -0.005491 10.42467 6.56317 8.91882 -0.002123 -0.019899 0.005491 21.13680 2.92741 1.38984 0.004594 -0.011407 -0.026592 17.47100 2.92741 7.84767 -0.004594 -0.011407 0.026592 7.60406 5.07167 7.89752 -0.004594 0.011407 0.026592 11.26987 5.07167 1.43969 0.004594 0.011407 -0.026592 22.67539 5.35401 4.86923 0.046723 -0.014562 0.010873 15.93240 5.35401 4.36828 -0.046723 -0.014562 -0.010873 6.06547 2.64508 4.41813 -0.046723 0.014562 -0.010873 12.80846 2.64508 4.91909 0.046723 0.014562 0.010873 3.40301 2.68421 0.12025 -0.008185 0.001544 -0.001536 15.47092 2.68421 9.21697 0.008185 0.001544 0.001536 25.33785 5.31487 9.16712 0.008185 -0.001544 0.001536 13.26994 5.31487 0.07039 -0.008185 -0.001544 -0.001536 0.69465 0.00000 1.96341 -0.005145 -0.000000 0.022404 18.17928 0.00000 7.37381 0.005145 -0.000000 -0.022404 9.97224 0.00000 6.62404 -0.001866 -0.000000 0.003454 8.90169 0.00000 2.71318 0.001866 -0.000000 -0.003454 3.60829 2.74708 6.08346 -0.004591 -0.007997 -0.002275 15.26563 2.74708 3.25376 0.004591 -0.007997 0.002275 25.13257 5.25200 3.20390 0.004591 0.007997 0.002275 13.47523 5.25200 6.03361 -0.004591 0.007997 -0.002275 20.25740 5.81990 1.52656 0.001752 0.006711 -0.017386 18.35039 5.81990 7.71094 -0.001752 0.006711 0.017386 8.48346 2.17919 7.76080 -0.001752 -0.006711 0.017386 10.39047 2.17919 1.57642 0.001752 -0.006711 -0.017386 19.74794 2.26675 6.12386 -0.006543 0.001672 -0.005236 18.85986 2.26675 3.11365 0.006543 0.001672 0.005236 8.99293 5.73233 3.16350 0.006543 -0.001672 0.005236 9.88100 5.73233 6.17372 -0.006543 -0.001672 -0.005236 3.59078 2.98593 3.17434 -0.005406 0.003063 -0.001476 15.28314 2.98593 6.16288 0.005406 0.003063 0.001476 25.15008 5.01315 6.11303 0.005406 -0.003063 0.001476 13.45772 5.01315 3.12448 -0.005406 -0.003063 -0.001476 12.24975 0.00000 7.88063 -0.011516 -0.000000 0.003916 6.62417 0.00000 1.45659 0.011516 -0.000000 -0.003916 1.65870 0.00000 2.16083 -0.017403 -0.000000 0.000492 17.21522 0.00000 7.17639 0.017403 -0.000000 -0.000492 0.24185 0.00000 2.82349 0.004127 -0.000000 -0.018381 18.63207 0.00000 6.51373 -0.004127 -0.000000 0.018381 10.89218 0.00000 7.01521 0.011975 -0.000000 0.001739 7.98175 0.00000 2.32201 -0.011975 -0.000000 -0.001739 9.38459 0.00000 7.39787 -0.002507 -0.000000 0.006536 9.48933 0.00000 1.93935 0.002507 -0.000000 -0.006536 4.23568 2.44570 6.81017 0.003340 -0.001142 0.007276 14.63825 2.44570 2.52705 -0.003340 -0.001142 -0.007276 24.50518 5.55338 2.47719 -0.003340 0.001142 -0.007276 14.10261 5.55338 6.76031 0.003340 0.001142 0.007276 3.08259 1.93846 5.84837 0.008609 0.012643 0.004192 15.79133 1.93846 3.48885 -0.008609 0.012643 -0.004192 25.65827 6.06062 3.43899 -0.008609 -0.012643 -0.004192 12.94953 6.06062 5.79851 0.008609 -0.012643 0.004192 21.14267 5.77563 1.08753 -0.012070 0.000424 0.017078 17.46513 5.77563 8.14997 0.012070 0.000424 -0.017078 7.59819 2.22346 8.19983 0.012070 -0.000424 -0.017078 11.27574 2.22346 1.13739 -0.012070 -0.000424 0.017078 20.45139 6.27036 2.38490 0.009462 -0.004199 0.002154 18.15640 6.27036 6.85260 -0.009462 -0.004199 -0.002154 8.28947 1.72872 6.90246 -0.009462 0.004199 -0.002154 10.58446 1.72872 2.43476 0.009462 0.004199 0.002154 20.32645 2.35716 5.34211 -0.004513 0.011899 -0.005798 18.28134 2.35716 3.89540 0.004513 0.011899 0.005798 8.41441 5.64193 3.94526 0.004513 -0.011899 0.005798 10.45952 5.64193 5.39196 -0.004513 -0.011899 -0.005798 20.21540 1.69198 6.76660 0.017876 -0.006363 -0.010866 18.39239 1.69198 2.47090 -0.017876 -0.006363 0.010866 8.52546 6.30710 2.52076 -0.017876 0.006363 0.010866 10.34847 6.30710 6.81646 0.017876 0.006363 -0.010866 3.67085 2.00183 3.10213 0.000630 0.002604 -0.000760 15.20308 2.00183 6.23509 -0.000630 0.002604 0.000760 25.07001 5.99725 6.18524 -0.000630 -0.002604 0.000760 13.53778 5.99725 3.05227 0.000630 -0.002604 -0.000760 22.48749 3.19279 2.58949 0.012297 -0.003639 0.007805 16.12031 3.19279 6.64801 -0.012297 -0.003639 -0.007805 6.25337 4.80630 6.69787 -0.012297 0.003639 -0.007805 12.62055 4.80630 2.63935 0.012297 0.003639 0.007805 13.19718 0.00000 7.58134 0.005775 -0.000000 0.002021 5.67675 0.00000 1.75588 -0.005775 -0.000000 -0.002021 12.22460 0.00000 8.86208 0.007679 -0.000000 -0.004092 6.64933 0.00000 0.47514 -0.007679 -0.000000 0.004092 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2277980376 eV energy without entropy= -689.2277980376 energy(sigma->0) = -689.22779804 d Force = 0.1069115E-02[ 0.877E-03, 0.126E-02] d Energy = 0.1157461E-02-0.883E-04 d Force =-0.1088020E+01[-0.109E+01,-0.109E+01] d Ewald =-0.7640449E+00-0.324E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001157 1 .order -0.001087 -0.001286 -0.000887 (g-gl).g = 0.332E-02 g.g = 0.378E-02 gl.gl = 0.331E-02 g(Force) = 0.354E-02 g(Stress)= 0.240E-03 ortho = 0.285E-03 gamma = 1.00205 trial = 0.31626 opt step = 0.56003 (harmonic = 1.01970) maximal distance =0.00669645 next E = -689.228172 (d E = -0.00153) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3875037E-04 (-0.1706698E-01) number of electron 559.9999966 magnetization augmentation part 35.1123996 magnetization free energy = -0.676533876082E+03 energy without entropy= -0.676533876082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3444788E-03 (-0.3798886E-03) number of electron 559.9999966 magnetization augmentation part 35.1136295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9780 0.9780 free energy = -0.676534220561E+03 energy without entropy= -0.676534220561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1107821E-04 (-0.7475690E-05) number of electron 559.9999966 magnetization augmentation part 35.1136104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5285 1.0181 2.0388 free energy = -0.676534209482E+03 energy without entropy= -0.676534209482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3897359E-05 (-0.5891868E-05) number of electron 559.9999966 magnetization augmentation part 35.1136104 magnetization free energy = -0.676534213380E+03 energy without entropy= -0.676534213380E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2824 2 -35.2824 3 -34.8959 4 -34.8959 5 -34.8065 6 -34.8065 7 -34.8065 8 -34.8065 9 -38.9058 10 -38.9246 11 -38.8460 12 -38.8460 13 -38.8319 14 -38.8319 15 -38.8319 16 -38.8319 17 -95.0250 18 -95.0250 19 -95.0250 20 -95.0250 21 -94.6806 22 -94.6806 23 -94.6806 24 -94.6806 25 -93.7638 26 -93.7638 27 -93.2402 28 -93.2402 29 -93.0997 30 -93.0997 31 -93.0997 32 -93.0997 33 -74.2657 34 -74.2657 35 -74.2657 36 -74.2657 37 -74.5563 38 -74.5563 39 -74.5563 40 -74.5563 41 -74.5002 42 -74.5002 43 -74.5002 44 -74.5002 45 -74.7077 46 -74.7077 47 -74.7077 48 -74.7077 49 -74.3816 50 -74.3816 51 -74.3816 52 -74.3816 53 -74.3567 54 -74.3567 55 -74.3567 56 -74.3567 57 -74.6031 58 -74.6031 59 -74.6031 60 -74.6031 61 -74.0152 62 -74.0152 63 -74.0152 64 -74.0152 65 -75.0201 66 -75.0201 67 -74.7047 68 -74.7047 69 -74.9494 70 -74.9494 71 -74.9494 72 -74.9494 73 -74.6888 74 -74.6888 75 -74.6888 76 -74.6888 77 -75.2847 78 -75.2847 79 -75.2847 80 -75.2847 81 -74.9336 82 -74.9336 83 -74.9336 84 -74.9336 85 -74.9421 86 -74.9421 87 -38.5174 88 -38.5174 89 -38.9455 90 -38.9455 91 -37.8475 92 -37.8475 93 -38.7849 94 -38.7849 95 -38.0862 96 -38.0863 97 -38.0862 98 -38.0863 99 -38.4088 100 -38.4088 101 -38.4088 102 -38.4088 103 -38.0764 104 -38.0764 105 -38.0764 106 -38.0764 107 -38.3128 108 -38.3128 109 -38.3128 110 -38.3128 111 -38.9520 112 -38.9520 113 -38.9520 114 -38.9520 115 -38.8198 116 -38.8198 117 -38.8198 118 -38.8198 119 -38.4295 120 -38.4295 121 -38.4295 122 -38.4295 123 -38.2225 124 -38.2225 125 -38.2225 126 -38.2225 127 -38.4284 128 -38.4284 129 -38.5912 130 -38.5912 E-fermi : -0.0541 XC(G=0): -8.6642 alpha+bet : -7.9127 Fermi energy: -0.0540712081 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0061 2.00000 2 -28.0061 2.00000 3 -27.6395 2.00000 4 -27.6394 2.00000 5 -27.5447 2.00000 6 -27.5446 2.00000 7 -27.5383 2.00000 8 -27.5382 2.00000 9 -23.4867 2.00000 10 -23.4771 2.00000 11 -23.4171 2.00000 12 -23.4139 2.00000 13 -23.1032 2.00000 14 -23.0977 2.00000 15 -23.0444 2.00000 16 -23.0396 2.00000 17 -20.0406 2.00000 18 -20.0141 2.00000 19 -19.9623 2.00000 20 -19.9306 2.00000 21 -19.7949 2.00000 22 -19.7740 2.00000 23 -19.7354 2.00000 24 -19.7322 2.00000 25 -19.6911 2.00000 26 -19.6650 2.00000 27 -19.6271 2.00000 28 -19.6240 2.00000 29 -19.5651 2.00000 30 -19.5592 2.00000 31 -19.5464 2.00000 32 -19.5350 2.00000 33 -19.5331 2.00000 34 -19.4995 2.00000 35 -19.4947 2.00000 36 -19.4886 2.00000 37 -19.3175 2.00000 38 -19.2868 2.00000 39 -19.2418 2.00000 40 -19.2386 2.00000 41 -19.2324 2.00000 42 -19.2245 2.00000 43 -19.1937 2.00000 44 -19.1907 2.00000 45 -19.1882 2.00000 46 -19.1782 2.00000 47 -19.1245 2.00000 48 -19.1188 2.00000 49 -19.0931 2.00000 50 -19.0598 2.00000 51 -18.9518 2.00000 52 -18.9131 2.00000 53 -18.9108 2.00000 54 -18.9027 2.00000 55 -18.8678 2.00000 56 -18.8509 2.00000 57 -18.8491 2.00000 58 -18.8463 2.00000 59 -18.8058 2.00000 60 -18.7873 2.00000 61 -18.7508 2.00000 62 -18.7285 2.00000 63 -13.4409 2.00000 64 -13.4394 2.00000 65 -12.8815 2.00000 66 -12.8752 2.00000 67 -12.8325 2.00000 68 -12.8289 2.00000 69 -12.7380 2.00000 70 -12.7355 2.00000 71 -11.5184 2.00000 72 -11.5183 2.00000 73 -11.5111 2.00000 74 -11.5088 2.00000 75 -11.4796 2.00000 76 -11.4796 2.00000 77 -11.1802 2.00000 78 -11.1751 2.00000 79 -11.1538 2.00000 80 -11.1484 2.00000 81 -11.1475 2.00000 82 -11.1434 2.00000 83 -11.1235 2.00000 84 -11.1199 2.00000 85 -11.0943 2.00000 86 -11.0908 2.00000 87 -11.0658 2.00000 88 -11.0617 2.00000 89 -11.0418 2.00000 90 -11.0375 2.00000 91 -11.0356 2.00000 92 -11.0355 2.00000 93 -11.0258 2.00000 94 -11.0239 2.00000 95 -9.4920 2.00000 96 -9.3139 2.00000 97 -9.2823 2.00000 98 -9.1068 2.00000 99 -9.0536 2.00000 100 -8.8122 2.00000 101 -8.8075 2.00000 102 -8.6614 2.00000 103 -8.1094 2.00000 104 -7.9646 2.00000 105 -7.8585 2.00000 106 -7.7217 2.00000 107 -7.6984 2.00000 108 -7.6899 2.00000 109 -7.6639 2.00000 110 -7.6312 2.00000 111 -7.5911 2.00000 112 -7.5232 2.00000 113 -7.4769 2.00000 114 -7.4642 2.00000 115 -7.4467 2.00000 116 -7.4335 2.00000 117 -7.4088 2.00000 118 -7.3411 2.00000 119 -7.3359 2.00000 120 -7.3034 2.00000 121 -7.2561 2.00000 122 -7.1876 2.00000 123 -7.1689 2.00000 124 -7.0705 2.00000 125 -7.0308 2.00000 126 -6.9751 2.00000 127 -6.9674 2.00000 128 -6.8521 2.00000 129 -6.7940 2.00000 130 -6.7397 2.00000 131 -6.6525 2.00000 132 -6.6500 2.00000 133 -6.6404 2.00000 134 -6.5959 2.00000 135 -6.5681 2.00000 136 -6.5296 2.00000 137 -6.3762 2.00000 138 -6.3741 2.00000 139 -6.3280 2.00000 140 -6.2430 2.00000 141 -6.2175 2.00000 142 -6.1908 2.00000 143 -6.0983 2.00000 144 -6.0881 2.00000 145 -5.9330 2.00000 146 -5.9320 2.00000 147 -5.7454 2.00000 148 -5.7027 2.00000 149 -5.3627 2.00000 150 -5.3241 2.00000 151 -5.1882 2.00000 152 -5.1675 2.00000 153 -4.9509 2.00000 154 -4.8728 2.00000 155 -4.8678 2.00000 156 -4.8473 2.00000 157 -4.7746 2.00000 158 -4.7015 2.00000 159 -4.6657 2.00000 160 -4.6026 2.00000 161 -4.5976 2.00000 162 -4.5591 2.00000 163 -4.4514 2.00000 164 -4.4461 2.00000 165 -4.3401 2.00000 166 -4.3078 2.00000 167 -4.1456 2.00000 168 -4.1310 2.00000 169 -3.8362 2.00000 170 -3.7577 2.00000 171 -3.7439 2.00000 172 -3.7182 2.00000 173 -3.6551 2.00000 174 -3.6131 2.00000 175 -3.5455 2.00000 176 -3.4981 2.00000 177 -3.4901 2.00000 178 -3.4514 2.00000 179 -3.4281 2.00000 180 -3.3646 2.00000 181 -3.2732 2.00000 182 -3.2721 2.00000 183 -3.2384 2.00000 184 -3.2279 2.00000 185 -3.2198 2.00000 186 -3.1963 2.00000 187 -3.1859 2.00000 188 -3.1508 2.00000 189 -3.1290 2.00000 190 -3.1007 2.00000 191 -3.0776 2.00000 192 -3.0000 2.00000 193 -2.9862 2.00000 194 -2.9819 2.00000 195 -2.9098 2.00000 196 -2.8661 2.00000 197 -2.8345 2.00000 198 -2.8247 2.00000 199 -2.8202 2.00000 200 -2.7564 2.00000 201 -2.7449 2.00000 202 -2.6940 2.00000 203 -2.5791 2.00000 204 -2.5627 2.00000 205 -2.5533 2.00000 206 -2.5212 2.00000 207 -2.5173 2.00000 208 -2.4985 2.00000 209 -2.4001 2.00000 210 -2.3779 2.00000 211 -2.3316 2.00000 212 -2.3116 2.00000 213 -2.2723 2.00000 214 -2.2472 2.00000 215 -2.2372 2.00000 216 -2.2344 2.00000 217 -2.1575 2.00000 218 -2.1305 2.00000 219 -2.0848 2.00000 220 -2.0201 2.00000 221 -1.9608 2.00000 222 -1.9574 2.00000 223 -1.9098 2.00000 224 -1.7763 2.00000 225 -1.7740 2.00000 226 -1.7518 2.00000 227 -1.7422 2.00000 228 -1.7067 2.00000 229 -1.5976 2.00000 230 -1.5853 2.00000 231 -1.5590 2.00000 232 -1.5486 2.00000 233 -1.5120 2.00000 234 -1.5007 2.00000 235 -1.4142 2.00000 236 -1.3927 2.00000 237 -1.3418 2.00000 238 -1.2864 2.00000 239 -1.2760 2.00000 240 -1.2388 2.00000 241 -1.2200 2.00000 242 -1.2022 2.00000 243 -1.2011 2.00000 244 -1.1993 2.00000 245 -1.1509 2.00000 246 -1.1063 2.00000 247 -1.1024 2.00000 248 -1.0796 2.00000 249 -1.0708 2.00000 250 -1.0596 2.00000 251 -1.0498 2.00000 252 -0.9832 2.00000 253 -0.9822 2.00000 254 -0.9642 2.00000 255 -0.9467 2.00000 256 -0.9311 2.00000 257 -0.9190 2.00000 258 -0.8933 2.00000 259 -0.8822 2.00000 260 -0.8716 2.00000 261 -0.8587 2.00000 262 -0.8576 2.00000 263 -0.8447 2.00000 264 -0.8286 2.00000 265 -0.8191 2.00000 266 -0.8136 2.00000 267 -0.7517 2.00000 268 -0.7287 2.00000 269 -0.7193 2.00000 270 -0.7066 2.00000 271 -0.6673 2.00000 272 -0.6592 2.00000 273 -0.6534 2.00000 274 -0.6469 2.00000 275 -0.5757 2.00000 276 -0.5580 2.00000 277 -0.5376 2.00000 278 -0.5316 2.00000 279 -0.3697 2.00000 280 -0.3523 2.00000 281 4.6477 0.00000 282 5.7749 0.00000 283 5.9948 0.00000 284 6.2822 0.00000 285 6.3890 0.00000 286 6.5904 0.00000 287 6.6184 0.00000 288 6.7146 0.00000 289 6.8804 0.00000 290 6.9209 0.00000 291 7.0815 0.00000 292 7.1385 0.00000 293 7.1431 0.00000 294 7.2166 0.00000 295 7.3163 0.00000 296 7.3181 0.00000 297 7.3755 0.00000 298 7.3960 0.00000 299 7.6211 0.00000 300 7.6670 0.00000 301 7.6673 0.00000 302 7.6966 0.00000 303 7.7715 0.00000 304 7.7771 0.00000 305 7.7886 0.00000 306 7.8119 0.00000 307 7.8266 0.00000 308 7.8963 0.00000 309 7.9348 0.00000 310 7.9820 0.00000 311 8.0162 0.00000 312 8.0172 0.00000 313 8.0209 0.00000 314 8.0783 0.00000 315 8.1310 0.00000 316 8.1430 0.00000 317 8.1478 0.00000 318 8.1735 0.00000 319 8.2095 0.00000 320 8.2653 0.00000 321 8.2711 0.00000 322 8.2827 0.00000 323 8.3350 0.00000 324 8.4248 0.00000 325 8.4267 0.00000 326 8.4339 0.00000 327 8.4718 0.00000 328 8.4961 0.00000 329 8.5236 0.00000 330 8.6090 0.00000 331 8.6670 0.00000 332 8.6744 0.00000 333 8.6791 0.00000 334 8.6959 0.00000 335 8.7486 0.00000 336 8.7647 0.00000 337 8.7945 0.00000 338 8.7992 0.00000 339 8.9282 0.00000 340 8.9339 0.00000 341 8.9357 0.00000 342 8.9530 0.00000 343 8.9837 0.00000 344 9.0011 0.00000 345 9.0356 0.00000 346 9.0563 0.00000 347 9.1166 0.00000 348 9.1567 0.00000 349 9.1737 0.00000 350 9.1990 0.00000 351 9.2305 0.00000 352 9.2634 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0061 2.00000 2 -28.0061 2.00000 3 -27.6394 2.00000 4 -27.6394 2.00000 5 -27.5447 2.00000 6 -27.5446 2.00000 7 -27.5382 2.00000 8 -27.5382 2.00000 9 -23.4859 2.00000 10 -23.4779 2.00000 11 -23.4179 2.00000 12 -23.4130 2.00000 13 -23.1037 2.00000 14 -23.0971 2.00000 15 -23.0438 2.00000 16 -23.0402 2.00000 17 -20.0404 2.00000 18 -20.0145 2.00000 19 -19.9619 2.00000 20 -19.9313 2.00000 21 -19.7932 2.00000 22 -19.7735 2.00000 23 -19.7355 2.00000 24 -19.7342 2.00000 25 -19.6911 2.00000 26 -19.6633 2.00000 27 -19.6271 2.00000 28 -19.6267 2.00000 29 -19.5631 2.00000 30 -19.5609 2.00000 31 -19.5508 2.00000 32 -19.5347 2.00000 33 -19.5285 2.00000 34 -19.4990 2.00000 35 -19.4934 2.00000 36 -19.4903 2.00000 37 -19.3146 2.00000 38 -19.2894 2.00000 39 -19.2451 2.00000 40 -19.2358 2.00000 41 -19.2318 2.00000 42 -19.2276 2.00000 43 -19.1950 2.00000 44 -19.1914 2.00000 45 -19.1857 2.00000 46 -19.1766 2.00000 47 -19.1251 2.00000 48 -19.1188 2.00000 49 -19.0864 2.00000 50 -19.0653 2.00000 51 -18.9514 2.00000 52 -18.9131 2.00000 53 -18.9115 2.00000 54 -18.9030 2.00000 55 -18.8683 2.00000 56 -18.8502 2.00000 57 -18.8483 2.00000 58 -18.8465 2.00000 59 -18.8059 2.00000 60 -18.7872 2.00000 61 -18.7510 2.00000 62 -18.7286 2.00000 63 -13.4402 2.00000 64 -13.4401 2.00000 65 -12.8788 2.00000 66 -12.8781 2.00000 67 -12.8309 2.00000 68 -12.8304 2.00000 69 -12.7368 2.00000 70 -12.7363 2.00000 71 -11.5187 2.00000 72 -11.5182 2.00000 73 -11.5104 2.00000 74 -11.5095 2.00000 75 -11.4797 2.00000 76 -11.4795 2.00000 77 -11.1780 2.00000 78 -11.1778 2.00000 79 -11.1538 2.00000 80 -11.1536 2.00000 81 -11.1421 2.00000 82 -11.1420 2.00000 83 -11.1230 2.00000 84 -11.1227 2.00000 85 -11.0922 2.00000 86 -11.0921 2.00000 87 -11.0637 2.00000 88 -11.0636 2.00000 89 -11.0401 2.00000 90 -11.0397 2.00000 91 -11.0358 2.00000 92 -11.0356 2.00000 93 -11.0247 2.00000 94 -11.0247 2.00000 95 -9.4831 2.00000 96 -9.3344 2.00000 97 -9.2697 2.00000 98 -9.1356 2.00000 99 -9.0006 2.00000 100 -8.8636 2.00000 101 -8.7802 2.00000 102 -8.6641 2.00000 103 -8.0952 2.00000 104 -7.9889 2.00000 105 -7.8605 2.00000 106 -7.7103 2.00000 107 -7.6991 2.00000 108 -7.6887 2.00000 109 -7.6533 2.00000 110 -7.6462 2.00000 111 -7.5614 2.00000 112 -7.5508 2.00000 113 -7.4878 2.00000 114 -7.4463 2.00000 115 -7.4350 2.00000 116 -7.4299 2.00000 117 -7.3787 2.00000 118 -7.3705 2.00000 119 -7.3257 2.00000 120 -7.3168 2.00000 121 -7.2450 2.00000 122 -7.1848 2.00000 123 -7.1591 2.00000 124 -7.0928 2.00000 125 -7.0196 2.00000 126 -6.9906 2.00000 127 -6.9764 2.00000 128 -6.9358 2.00000 129 -6.7446 2.00000 130 -6.7145 2.00000 131 -6.6774 2.00000 132 -6.6479 2.00000 133 -6.6151 2.00000 134 -6.5721 2.00000 135 -6.5634 2.00000 136 -6.5273 2.00000 137 -6.4222 2.00000 138 -6.3476 2.00000 139 -6.3379 2.00000 140 -6.2348 2.00000 141 -6.2285 2.00000 142 -6.1923 2.00000 143 -6.0930 2.00000 144 -6.0904 2.00000 145 -5.9410 2.00000 146 -5.9224 2.00000 147 -5.7362 2.00000 148 -5.7120 2.00000 149 -5.3519 2.00000 150 -5.3309 2.00000 151 -5.2113 2.00000 152 -5.1637 2.00000 153 -4.9212 2.00000 154 -4.9049 2.00000 155 -4.8467 2.00000 156 -4.8082 2.00000 157 -4.7667 2.00000 158 -4.7396 2.00000 159 -4.6290 2.00000 160 -4.6158 2.00000 161 -4.5967 2.00000 162 -4.5841 2.00000 163 -4.4502 2.00000 164 -4.4406 2.00000 165 -4.3354 2.00000 166 -4.3316 2.00000 167 -4.1544 2.00000 168 -4.1259 2.00000 169 -3.8467 2.00000 170 -3.7714 2.00000 171 -3.7247 2.00000 172 -3.7136 2.00000 173 -3.6469 2.00000 174 -3.6205 2.00000 175 -3.5626 2.00000 176 -3.5271 2.00000 177 -3.4667 2.00000 178 -3.4595 2.00000 179 -3.4195 2.00000 180 -3.3838 2.00000 181 -3.2749 2.00000 182 -3.2457 2.00000 183 -3.2348 2.00000 184 -3.2214 2.00000 185 -3.1997 2.00000 186 -3.1832 2.00000 187 -3.1727 2.00000 188 -3.1699 2.00000 189 -3.1381 2.00000 190 -3.0987 2.00000 191 -3.0788 2.00000 192 -2.9982 2.00000 193 -2.9910 2.00000 194 -2.9623 2.00000 195 -2.9287 2.00000 196 -2.8860 2.00000 197 -2.8737 2.00000 198 -2.8216 2.00000 199 -2.7942 2.00000 200 -2.7369 2.00000 201 -2.7181 2.00000 202 -2.7064 2.00000 203 -2.5685 2.00000 204 -2.5571 2.00000 205 -2.5431 2.00000 206 -2.5288 2.00000 207 -2.5202 2.00000 208 -2.5045 2.00000 209 -2.4115 2.00000 210 -2.3732 2.00000 211 -2.3189 2.00000 212 -2.3174 2.00000 213 -2.2736 2.00000 214 -2.2595 2.00000 215 -2.2197 2.00000 216 -2.2162 2.00000 217 -2.1615 2.00000 218 -2.1393 2.00000 219 -2.1223 2.00000 220 -2.0057 2.00000 221 -1.9694 2.00000 222 -1.9524 2.00000 223 -1.8992 2.00000 224 -1.7863 2.00000 225 -1.7820 2.00000 226 -1.7462 2.00000 227 -1.7331 2.00000 228 -1.7225 2.00000 229 -1.5941 2.00000 230 -1.5911 2.00000 231 -1.5440 2.00000 232 -1.5396 2.00000 233 -1.5235 2.00000 234 -1.4701 2.00000 235 -1.4159 2.00000 236 -1.4062 2.00000 237 -1.3417 2.00000 238 -1.2936 2.00000 239 -1.2824 2.00000 240 -1.2301 2.00000 241 -1.2294 2.00000 242 -1.2051 2.00000 243 -1.1939 2.00000 244 -1.1776 2.00000 245 -1.1513 2.00000 246 -1.1216 2.00000 247 -1.1035 2.00000 248 -1.1031 2.00000 249 -1.0676 2.00000 250 -1.0403 2.00000 251 -1.0276 2.00000 252 -1.0190 2.00000 253 -0.9923 2.00000 254 -0.9689 2.00000 255 -0.9446 2.00000 256 -0.9295 2.00000 257 -0.9238 2.00000 258 -0.9024 2.00000 259 -0.8979 2.00000 260 -0.8738 2.00000 261 -0.8701 2.00000 262 -0.8256 2.00000 263 -0.8239 2.00000 264 -0.8079 2.00000 265 -0.7975 2.00000 266 -0.7869 2.00000 267 -0.7748 2.00000 268 -0.7347 2.00000 269 -0.7281 2.00000 270 -0.7219 2.00000 271 -0.6825 2.00000 272 -0.6574 2.00000 273 -0.6572 2.00000 274 -0.6486 2.00000 275 -0.5786 2.00000 276 -0.5675 2.00000 277 -0.5623 2.00000 278 -0.4751 2.00000 279 -0.3787 2.00000 280 -0.3656 2.00000 281 4.9940 0.00000 282 5.1751 0.00000 283 6.0981 0.00000 284 6.1772 0.00000 285 6.4124 0.00000 286 6.5866 0.00000 287 6.6368 0.00000 288 6.7854 0.00000 289 6.9303 0.00000 290 7.0493 0.00000 291 7.1031 0.00000 292 7.1984 0.00000 293 7.2757 0.00000 294 7.2865 0.00000 295 7.3141 0.00000 296 7.3662 0.00000 297 7.3863 0.00000 298 7.4860 0.00000 299 7.5570 0.00000 300 7.5643 0.00000 301 7.6242 0.00000 302 7.6360 0.00000 303 7.7118 0.00000 304 7.7622 0.00000 305 7.7727 0.00000 306 7.8064 0.00000 307 7.8830 0.00000 308 7.9093 0.00000 309 7.9107 0.00000 310 7.9474 0.00000 311 7.9689 0.00000 312 7.9981 0.00000 313 8.0284 0.00000 314 8.0443 0.00000 315 8.0894 0.00000 316 8.0942 0.00000 317 8.1381 0.00000 318 8.1963 0.00000 319 8.2151 0.00000 320 8.2483 0.00000 321 8.3039 0.00000 322 8.3056 0.00000 323 8.3524 0.00000 324 8.3945 0.00000 325 8.4427 0.00000 326 8.4537 0.00000 327 8.4840 0.00000 328 8.4845 0.00000 329 8.5205 0.00000 330 8.5420 0.00000 331 8.5830 0.00000 332 8.6417 0.00000 333 8.6536 0.00000 334 8.7206 0.00000 335 8.7260 0.00000 336 8.8049 0.00000 337 8.8077 0.00000 338 8.8426 0.00000 339 8.8723 0.00000 340 8.9404 0.00000 341 8.9554 0.00000 342 8.9769 0.00000 343 8.9806 0.00000 344 9.0088 0.00000 345 9.0260 0.00000 346 9.0349 0.00000 347 9.1340 0.00000 348 9.1741 0.00000 349 9.1937 0.00000 350 9.2057 0.00000 351 9.2228 0.00000 352 9.2573 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0061 2.00000 2 -28.0061 2.00000 3 -27.6395 2.00000 4 -27.6394 2.00000 5 -27.5447 2.00000 6 -27.5446 2.00000 7 -27.5383 2.00000 8 -27.5382 2.00000 9 -23.4851 2.00000 10 -23.4787 2.00000 11 -23.4188 2.00000 12 -23.4122 2.00000 13 -23.1043 2.00000 14 -23.0966 2.00000 15 -23.0433 2.00000 16 -23.0408 2.00000 17 -20.0411 2.00000 18 -20.0138 2.00000 19 -19.9621 2.00000 20 -19.9311 2.00000 21 -19.7916 2.00000 22 -19.7736 2.00000 23 -19.7372 2.00000 24 -19.7343 2.00000 25 -19.6915 2.00000 26 -19.6619 2.00000 27 -19.6288 2.00000 28 -19.6276 2.00000 29 -19.5624 2.00000 30 -19.5597 2.00000 31 -19.5560 2.00000 32 -19.5345 2.00000 33 -19.5233 2.00000 34 -19.5018 2.00000 35 -19.4940 2.00000 36 -19.4884 2.00000 37 -19.3106 2.00000 38 -19.2918 2.00000 39 -19.2501 2.00000 40 -19.2368 2.00000 41 -19.2296 2.00000 42 -19.2278 2.00000 43 -19.1978 2.00000 44 -19.1886 2.00000 45 -19.1839 2.00000 46 -19.1771 2.00000 47 -19.1303 2.00000 48 -19.1105 2.00000 49 -19.0821 2.00000 50 -19.0719 2.00000 51 -18.9517 2.00000 52 -18.9123 2.00000 53 -18.9119 2.00000 54 -18.9039 2.00000 55 -18.8688 2.00000 56 -18.8491 2.00000 57 -18.8476 2.00000 58 -18.8472 2.00000 59 -18.8059 2.00000 60 -18.7872 2.00000 61 -18.7512 2.00000 62 -18.7286 2.00000 63 -13.4409 2.00000 64 -13.4394 2.00000 65 -12.8813 2.00000 66 -12.8757 2.00000 67 -12.8318 2.00000 68 -12.8291 2.00000 69 -12.7383 2.00000 70 -12.7349 2.00000 71 -11.5190 2.00000 72 -11.5180 2.00000 73 -11.5102 2.00000 74 -11.5097 2.00000 75 -11.4797 2.00000 76 -11.4795 2.00000 77 -11.1800 2.00000 78 -11.1753 2.00000 79 -11.1533 2.00000 80 -11.1494 2.00000 81 -11.1482 2.00000 82 -11.1428 2.00000 83 -11.1243 2.00000 84 -11.1193 2.00000 85 -11.0939 2.00000 86 -11.0918 2.00000 87 -11.0660 2.00000 88 -11.0614 2.00000 89 -11.0423 2.00000 90 -11.0368 2.00000 91 -11.0365 2.00000 92 -11.0350 2.00000 93 -11.0258 2.00000 94 -11.0240 2.00000 95 -9.4911 2.00000 96 -9.3087 2.00000 97 -9.2738 2.00000 98 -9.1221 2.00000 99 -9.0256 2.00000 100 -8.8510 2.00000 101 -8.8430 2.00000 102 -8.6095 2.00000 103 -8.1010 2.00000 104 -7.9771 2.00000 105 -7.8658 2.00000 106 -7.7403 2.00000 107 -7.6945 2.00000 108 -7.6875 2.00000 109 -7.6532 2.00000 110 -7.6319 2.00000 111 -7.6114 2.00000 112 -7.4963 2.00000 113 -7.4648 2.00000 114 -7.4504 2.00000 115 -7.4317 2.00000 116 -7.4290 2.00000 117 -7.3976 2.00000 118 -7.3531 2.00000 119 -7.3224 2.00000 120 -7.3041 2.00000 121 -7.2437 2.00000 122 -7.2153 2.00000 123 -7.1969 2.00000 124 -7.0930 2.00000 125 -7.0247 2.00000 126 -6.9770 2.00000 127 -6.9546 2.00000 128 -6.8911 2.00000 129 -6.8226 2.00000 130 -6.7464 2.00000 131 -6.6401 2.00000 132 -6.6321 2.00000 133 -6.6131 2.00000 134 -6.5637 2.00000 135 -6.5440 2.00000 136 -6.5401 2.00000 137 -6.4186 2.00000 138 -6.3707 2.00000 139 -6.3354 2.00000 140 -6.2322 2.00000 141 -6.2259 2.00000 142 -6.1857 2.00000 143 -6.1023 2.00000 144 -6.0844 2.00000 145 -5.9513 2.00000 146 -5.9104 2.00000 147 -5.7271 2.00000 148 -5.7212 2.00000 149 -5.3807 2.00000 150 -5.2833 2.00000 151 -5.2343 2.00000 152 -5.1606 2.00000 153 -4.9503 2.00000 154 -4.8985 2.00000 155 -4.8117 2.00000 156 -4.8038 2.00000 157 -4.7817 2.00000 158 -4.6916 2.00000 159 -4.6775 2.00000 160 -4.5957 2.00000 161 -4.5896 2.00000 162 -4.5892 2.00000 163 -4.5205 2.00000 164 -4.3796 2.00000 165 -4.3490 2.00000 166 -4.3381 2.00000 167 -4.1594 2.00000 168 -4.1208 2.00000 169 -3.8617 2.00000 170 -3.7478 2.00000 171 -3.7443 2.00000 172 -3.7062 2.00000 173 -3.6516 2.00000 174 -3.6385 2.00000 175 -3.5307 2.00000 176 -3.5117 2.00000 177 -3.4952 2.00000 178 -3.4340 2.00000 179 -3.4137 2.00000 180 -3.4037 2.00000 181 -3.2940 2.00000 182 -3.2686 2.00000 183 -3.2382 2.00000 184 -3.2189 2.00000 185 -3.1960 2.00000 186 -3.1755 2.00000 187 -3.1741 2.00000 188 -3.1598 2.00000 189 -3.1057 2.00000 190 -3.0984 2.00000 191 -3.0871 2.00000 192 -3.0239 2.00000 193 -3.0067 2.00000 194 -2.9490 2.00000 195 -2.9124 2.00000 196 -2.8811 2.00000 197 -2.8541 2.00000 198 -2.8104 2.00000 199 -2.7925 2.00000 200 -2.7387 2.00000 201 -2.7293 2.00000 202 -2.6856 2.00000 203 -2.5811 2.00000 204 -2.5658 2.00000 205 -2.5497 2.00000 206 -2.5367 2.00000 207 -2.5165 2.00000 208 -2.4863 2.00000 209 -2.4237 2.00000 210 -2.3714 2.00000 211 -2.3355 2.00000 212 -2.2879 2.00000 213 -2.2776 2.00000 214 -2.2744 2.00000 215 -2.2100 2.00000 216 -2.2045 2.00000 217 -2.2013 2.00000 218 -2.1134 2.00000 219 -2.0768 2.00000 220 -2.0325 2.00000 221 -1.9619 2.00000 222 -1.9564 2.00000 223 -1.9126 2.00000 224 -1.7978 2.00000 225 -1.7765 2.00000 226 -1.7691 2.00000 227 -1.7459 2.00000 228 -1.7086 2.00000 229 -1.5999 2.00000 230 -1.5754 2.00000 231 -1.5489 2.00000 232 -1.5298 2.00000 233 -1.5279 2.00000 234 -1.4631 2.00000 235 -1.4136 2.00000 236 -1.4010 2.00000 237 -1.3536 2.00000 238 -1.2896 2.00000 239 -1.2744 2.00000 240 -1.2641 2.00000 241 -1.2391 2.00000 242 -1.2064 2.00000 243 -1.1878 2.00000 244 -1.1848 2.00000 245 -1.1460 2.00000 246 -1.1348 2.00000 247 -1.0870 2.00000 248 -1.0857 2.00000 249 -1.0722 2.00000 250 -1.0496 2.00000 251 -1.0281 2.00000 252 -1.0080 2.00000 253 -0.9731 2.00000 254 -0.9676 2.00000 255 -0.9434 2.00000 256 -0.9171 2.00000 257 -0.9156 2.00000 258 -0.9052 2.00000 259 -0.9051 2.00000 260 -0.8962 2.00000 261 -0.8768 2.00000 262 -0.8391 2.00000 263 -0.8375 2.00000 264 -0.8123 2.00000 265 -0.7985 2.00000 266 -0.7764 2.00000 267 -0.7745 2.00000 268 -0.7262 2.00000 269 -0.7074 2.00000 270 -0.7002 2.00000 271 -0.6917 2.00000 272 -0.6752 2.00000 273 -0.6544 2.00000 274 -0.6513 2.00000 275 -0.5888 2.00000 276 -0.5662 2.00000 277 -0.5622 2.00000 278 -0.4866 2.00000 279 -0.3746 2.00000 280 -0.3553 2.00000 281 5.1734 0.00000 282 5.3928 0.00000 283 5.4425 0.00000 284 5.9763 0.00000 285 6.5266 0.00000 286 6.6600 0.00000 287 6.8640 0.00000 288 6.9370 0.00000 289 6.9513 0.00000 290 7.1095 0.00000 291 7.1231 0.00000 292 7.1386 0.00000 293 7.2589 0.00000 294 7.3430 0.00000 295 7.3618 0.00000 296 7.3826 0.00000 297 7.4068 0.00000 298 7.4575 0.00000 299 7.4587 0.00000 300 7.5415 0.00000 301 7.5607 0.00000 302 7.7304 0.00000 303 7.7517 0.00000 304 7.7562 0.00000 305 7.7736 0.00000 306 7.8209 0.00000 307 7.8423 0.00000 308 7.9104 0.00000 309 7.9255 0.00000 310 7.9383 0.00000 311 7.9654 0.00000 312 7.9768 0.00000 313 8.0385 0.00000 314 8.0503 0.00000 315 8.0689 0.00000 316 8.0891 0.00000 317 8.1395 0.00000 318 8.1518 0.00000 319 8.1802 0.00000 320 8.2388 0.00000 321 8.2482 0.00000 322 8.2533 0.00000 323 8.3969 0.00000 324 8.4165 0.00000 325 8.4385 0.00000 326 8.4464 0.00000 327 8.4880 0.00000 328 8.4917 0.00000 329 8.5807 0.00000 330 8.5864 0.00000 331 8.6263 0.00000 332 8.6717 0.00000 333 8.6919 0.00000 334 8.7494 0.00000 335 8.7507 0.00000 336 8.7878 0.00000 337 8.7969 0.00000 338 8.8069 0.00000 339 8.8225 0.00000 340 8.8397 0.00000 341 8.8974 0.00000 342 8.9012 0.00000 343 8.9211 0.00000 344 9.0339 0.00000 345 9.0507 0.00000 346 9.0523 0.00000 347 9.0569 0.00000 348 9.0909 0.00000 349 9.1273 0.00000 350 9.2164 0.00000 351 9.2341 0.00000 352 9.2418 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0061 2.00000 2 -28.0061 2.00000 3 -27.6395 2.00000 4 -27.6394 2.00000 5 -27.5446 2.00000 6 -27.5446 2.00000 7 -27.5383 2.00000 8 -27.5382 2.00000 9 -23.4864 2.00000 10 -23.4768 2.00000 11 -23.4170 2.00000 12 -23.4137 2.00000 13 -23.1034 2.00000 14 -23.0980 2.00000 15 -23.0445 2.00000 16 -23.0397 2.00000 17 -20.0476 2.00000 18 -20.0221 2.00000 19 -19.9558 2.00000 20 -19.9225 2.00000 21 -19.7895 2.00000 22 -19.7806 2.00000 23 -19.7331 2.00000 24 -19.7300 2.00000 25 -19.6855 2.00000 26 -19.6689 2.00000 27 -19.6272 2.00000 28 -19.6237 2.00000 29 -19.5647 2.00000 30 -19.5587 2.00000 31 -19.5543 2.00000 32 -19.5486 2.00000 33 -19.5291 2.00000 34 -19.4983 2.00000 35 -19.4909 2.00000 36 -19.4767 2.00000 37 -19.3138 2.00000 38 -19.2856 2.00000 39 -19.2414 2.00000 40 -19.2385 2.00000 41 -19.2315 2.00000 42 -19.2253 2.00000 43 -19.1960 2.00000 44 -19.1934 2.00000 45 -19.1875 2.00000 46 -19.1663 2.00000 47 -19.1202 2.00000 48 -19.1197 2.00000 49 -19.1007 2.00000 50 -19.0646 2.00000 51 -18.9510 2.00000 52 -18.9153 2.00000 53 -18.9120 2.00000 54 -18.9052 2.00000 55 -18.8679 2.00000 56 -18.8507 2.00000 57 -18.8496 2.00000 58 -18.8495 2.00000 59 -18.8052 2.00000 60 -18.7865 2.00000 61 -18.7507 2.00000 62 -18.7284 2.00000 63 -13.4434 2.00000 64 -13.4429 2.00000 65 -12.8833 2.00000 66 -12.8777 2.00000 67 -12.8224 2.00000 68 -12.8212 2.00000 69 -12.7385 2.00000 70 -12.7342 2.00000 71 -11.5194 2.00000 72 -11.5188 2.00000 73 -11.5112 2.00000 74 -11.5093 2.00000 75 -11.4827 2.00000 76 -11.4821 2.00000 77 -11.1808 2.00000 78 -11.1758 2.00000 79 -11.1543 2.00000 80 -11.1487 2.00000 81 -11.1473 2.00000 82 -11.1433 2.00000 83 -11.1251 2.00000 84 -11.1206 2.00000 85 -11.0942 2.00000 86 -11.0907 2.00000 87 -11.0660 2.00000 88 -11.0615 2.00000 89 -11.0408 2.00000 90 -11.0377 2.00000 91 -11.0371 2.00000 92 -11.0355 2.00000 93 -11.0261 2.00000 94 -11.0235 2.00000 95 -9.4544 2.00000 96 -9.2623 2.00000 97 -9.2412 2.00000 98 -9.0825 2.00000 99 -9.0577 2.00000 100 -8.8791 2.00000 101 -8.8768 2.00000 102 -8.7194 2.00000 103 -8.0737 2.00000 104 -8.0047 2.00000 105 -7.9169 2.00000 106 -7.7188 2.00000 107 -7.7122 2.00000 108 -7.6850 2.00000 109 -7.6612 2.00000 110 -7.6278 2.00000 111 -7.5984 2.00000 112 -7.5128 2.00000 113 -7.4926 2.00000 114 -7.4591 2.00000 115 -7.4365 2.00000 116 -7.4227 2.00000 117 -7.4004 2.00000 118 -7.3339 2.00000 119 -7.3126 2.00000 120 -7.2935 2.00000 121 -7.2884 2.00000 122 -7.1960 2.00000 123 -7.1432 2.00000 124 -7.0857 2.00000 125 -7.0427 2.00000 126 -6.9391 2.00000 127 -6.9147 2.00000 128 -6.9022 2.00000 129 -6.7466 2.00000 130 -6.7279 2.00000 131 -6.6732 2.00000 132 -6.6491 2.00000 133 -6.5934 2.00000 134 -6.5896 2.00000 135 -6.5594 2.00000 136 -6.5133 2.00000 137 -6.4054 2.00000 138 -6.3444 2.00000 139 -6.2775 2.00000 140 -6.2769 2.00000 141 -6.2655 2.00000 142 -6.1631 2.00000 143 -6.1342 2.00000 144 -6.1252 2.00000 145 -5.9415 2.00000 146 -5.9223 2.00000 147 -5.7425 2.00000 148 -5.6992 2.00000 149 -5.3690 2.00000 150 -5.2955 2.00000 151 -5.1686 2.00000 152 -5.1442 2.00000 153 -4.9853 2.00000 154 -4.8857 2.00000 155 -4.8522 2.00000 156 -4.8170 2.00000 157 -4.7978 2.00000 158 -4.6803 2.00000 159 -4.6782 2.00000 160 -4.6303 2.00000 161 -4.6039 2.00000 162 -4.5875 2.00000 163 -4.4798 2.00000 164 -4.3746 2.00000 165 -4.3155 2.00000 166 -4.2767 2.00000 167 -4.2368 2.00000 168 -4.2087 2.00000 169 -3.8224 2.00000 170 -3.8166 2.00000 171 -3.7784 2.00000 172 -3.6757 2.00000 173 -3.6114 2.00000 174 -3.5812 2.00000 175 -3.5192 2.00000 176 -3.4773 2.00000 177 -3.3979 2.00000 178 -3.3709 2.00000 179 -3.3617 2.00000 180 -3.3037 2.00000 181 -3.2886 2.00000 182 -3.2751 2.00000 183 -3.2165 2.00000 184 -3.2003 2.00000 185 -3.1970 2.00000 186 -3.1968 2.00000 187 -3.1513 2.00000 188 -3.1511 2.00000 189 -3.1375 2.00000 190 -3.1220 2.00000 191 -3.0747 2.00000 192 -3.0518 2.00000 193 -3.0439 2.00000 194 -2.9801 2.00000 195 -2.9384 2.00000 196 -2.9222 2.00000 197 -2.8904 2.00000 198 -2.8691 2.00000 199 -2.8104 2.00000 200 -2.7692 2.00000 201 -2.7460 2.00000 202 -2.6690 2.00000 203 -2.6221 2.00000 204 -2.6051 2.00000 205 -2.6041 2.00000 206 -2.5963 2.00000 207 -2.5301 2.00000 208 -2.5147 2.00000 209 -2.3959 2.00000 210 -2.3839 2.00000 211 -2.3347 2.00000 212 -2.3329 2.00000 213 -2.2450 2.00000 214 -2.2444 2.00000 215 -2.2089 2.00000 216 -2.1918 2.00000 217 -2.1528 2.00000 218 -2.0417 2.00000 219 -2.0136 2.00000 220 -2.0103 2.00000 221 -1.9588 2.00000 222 -1.9529 2.00000 223 -1.8677 2.00000 224 -1.7854 2.00000 225 -1.7590 2.00000 226 -1.7539 2.00000 227 -1.7521 2.00000 228 -1.7468 2.00000 229 -1.5675 2.00000 230 -1.5642 2.00000 231 -1.5458 2.00000 232 -1.5455 2.00000 233 -1.5216 2.00000 234 -1.4898 2.00000 235 -1.4368 2.00000 236 -1.4141 2.00000 237 -1.3429 2.00000 238 -1.3148 2.00000 239 -1.2838 2.00000 240 -1.2393 2.00000 241 -1.2101 2.00000 242 -1.1995 2.00000 243 -1.1918 2.00000 244 -1.1867 2.00000 245 -1.1554 2.00000 246 -1.1287 2.00000 247 -1.0905 2.00000 248 -1.0794 2.00000 249 -1.0647 2.00000 250 -1.0417 2.00000 251 -1.0089 2.00000 252 -1.0081 2.00000 253 -0.9814 2.00000 254 -0.9503 2.00000 255 -0.9414 2.00000 256 -0.9397 2.00000 257 -0.9194 2.00000 258 -0.9190 2.00000 259 -0.9039 2.00000 260 -0.9020 2.00000 261 -0.8687 2.00000 262 -0.8664 2.00000 263 -0.8514 2.00000 264 -0.8346 2.00000 265 -0.8181 2.00000 266 -0.7933 2.00000 267 -0.7577 2.00000 268 -0.7505 2.00000 269 -0.7378 2.00000 270 -0.7354 2.00000 271 -0.7322 2.00000 272 -0.6656 2.00000 273 -0.6497 2.00000 274 -0.6473 2.00000 275 -0.5779 2.00000 276 -0.5577 2.00000 277 -0.5559 2.00000 278 -0.5256 2.00000 279 -0.3730 2.00000 280 -0.3449 2.00000 281 5.2095 0.00000 282 5.4608 0.00000 283 6.2109 0.00000 284 6.2224 0.00000 285 6.3507 0.00000 286 6.4259 0.00000 287 6.5594 0.00000 288 6.7690 0.00000 289 6.7964 0.00000 290 6.8748 0.00000 291 7.0255 0.00000 292 7.0635 0.00000 293 7.1249 0.00000 294 7.1316 0.00000 295 7.2628 0.00000 296 7.3163 0.00000 297 7.3295 0.00000 298 7.3555 0.00000 299 7.3768 0.00000 300 7.6096 0.00000 301 7.6163 0.00000 302 7.6344 0.00000 303 7.7379 0.00000 304 7.7585 0.00000 305 7.7797 0.00000 306 7.8364 0.00000 307 7.8759 0.00000 308 7.9325 0.00000 309 7.9578 0.00000 310 8.0381 0.00000 311 8.0408 0.00000 312 8.0573 0.00000 313 8.0812 0.00000 314 8.0847 0.00000 315 8.1154 0.00000 316 8.1606 0.00000 317 8.2262 0.00000 318 8.2395 0.00000 319 8.2495 0.00000 320 8.2885 0.00000 321 8.3307 0.00000 322 8.3749 0.00000 323 8.3969 0.00000 324 8.4057 0.00000 325 8.4984 0.00000 326 8.5304 0.00000 327 8.5333 0.00000 328 8.5382 0.00000 329 8.5476 0.00000 330 8.5784 0.00000 331 8.5948 0.00000 332 8.7415 0.00000 333 8.7600 0.00000 334 8.7635 0.00000 335 8.7954 0.00000 336 8.7975 0.00000 337 8.8331 0.00000 338 8.8747 0.00000 339 8.8806 0.00000 340 8.9049 0.00000 341 8.9168 0.00000 342 8.9274 0.00000 343 8.9907 0.00000 344 8.9954 0.00000 345 9.0659 0.00000 346 9.0953 0.00000 347 9.0978 0.00000 348 9.1196 0.00000 349 9.1307 0.00000 350 9.1404 0.00000 351 9.2373 0.00000 352 9.2736 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0061 2.00000 2 -28.0061 2.00000 3 -27.6394 2.00000 4 -27.6394 2.00000 5 -27.5446 2.00000 6 -27.5446 2.00000 7 -27.5383 2.00000 8 -27.5383 2.00000 9 -23.4856 2.00000 10 -23.4777 2.00000 11 -23.4179 2.00000 12 -23.4129 2.00000 13 -23.1040 2.00000 14 -23.0974 2.00000 15 -23.0440 2.00000 16 -23.0403 2.00000 17 -20.0475 2.00000 18 -20.0225 2.00000 19 -19.9557 2.00000 20 -19.9231 2.00000 21 -19.7879 2.00000 22 -19.7799 2.00000 23 -19.7334 2.00000 24 -19.7328 2.00000 25 -19.6843 2.00000 26 -19.6696 2.00000 27 -19.6269 2.00000 28 -19.6253 2.00000 29 -19.5640 2.00000 30 -19.5614 2.00000 31 -19.5567 2.00000 32 -19.5446 2.00000 33 -19.5286 2.00000 34 -19.4963 2.00000 35 -19.4947 2.00000 36 -19.4753 2.00000 37 -19.3102 2.00000 38 -19.2889 2.00000 39 -19.2449 2.00000 40 -19.2347 2.00000 41 -19.2314 2.00000 42 -19.2278 2.00000 43 -19.1968 2.00000 44 -19.1930 2.00000 45 -19.1863 2.00000 46 -19.1676 2.00000 47 -19.1256 2.00000 48 -19.1143 2.00000 49 -19.0933 2.00000 50 -19.0700 2.00000 51 -18.9523 2.00000 52 -18.9155 2.00000 53 -18.9113 2.00000 54 -18.9055 2.00000 55 -18.8684 2.00000 56 -18.8503 2.00000 57 -18.8503 2.00000 58 -18.8483 2.00000 59 -18.8054 2.00000 60 -18.7866 2.00000 61 -18.7508 2.00000 62 -18.7286 2.00000 63 -13.4433 2.00000 64 -13.4429 2.00000 65 -12.8807 2.00000 66 -12.8804 2.00000 67 -12.8221 2.00000 68 -12.8214 2.00000 69 -12.7363 2.00000 70 -12.7361 2.00000 71 -11.5195 2.00000 72 -11.5191 2.00000 73 -11.5106 2.00000 74 -11.5098 2.00000 75 -11.4825 2.00000 76 -11.4822 2.00000 77 -11.1786 2.00000 78 -11.1785 2.00000 79 -11.1539 2.00000 80 -11.1536 2.00000 81 -11.1422 2.00000 82 -11.1420 2.00000 83 -11.1243 2.00000 84 -11.1239 2.00000 85 -11.0921 2.00000 86 -11.0921 2.00000 87 -11.0638 2.00000 88 -11.0637 2.00000 89 -11.0394 2.00000 90 -11.0392 2.00000 91 -11.0366 2.00000 92 -11.0364 2.00000 93 -11.0248 2.00000 94 -11.0246 2.00000 95 -9.4545 2.00000 96 -9.2617 2.00000 97 -9.2396 2.00000 98 -9.0777 2.00000 99 -9.0575 2.00000 100 -8.8901 2.00000 101 -8.8768 2.00000 102 -8.7154 2.00000 103 -8.0707 2.00000 104 -8.0083 2.00000 105 -7.9150 2.00000 106 -7.7246 2.00000 107 -7.7208 2.00000 108 -7.6722 2.00000 109 -7.6573 2.00000 110 -7.6247 2.00000 111 -7.5719 2.00000 112 -7.5673 2.00000 113 -7.5178 2.00000 114 -7.4450 2.00000 115 -7.4258 2.00000 116 -7.3953 2.00000 117 -7.3768 2.00000 118 -7.3597 2.00000 119 -7.3072 2.00000 120 -7.2918 2.00000 121 -7.2765 2.00000 122 -7.1992 2.00000 123 -7.1557 2.00000 124 -7.0799 2.00000 125 -7.0663 2.00000 126 -6.9303 2.00000 127 -6.9022 2.00000 128 -6.8937 2.00000 129 -6.7683 2.00000 130 -6.7314 2.00000 131 -6.6809 2.00000 132 -6.6767 2.00000 133 -6.5864 2.00000 134 -6.5628 2.00000 135 -6.5496 2.00000 136 -6.5372 2.00000 137 -6.3868 2.00000 138 -6.3090 2.00000 139 -6.3037 2.00000 140 -6.2834 2.00000 141 -6.2607 2.00000 142 -6.1546 2.00000 143 -6.1513 2.00000 144 -6.1251 2.00000 145 -5.9368 2.00000 146 -5.9254 2.00000 147 -5.7299 2.00000 148 -5.7131 2.00000 149 -5.3439 2.00000 150 -5.3051 2.00000 151 -5.1733 2.00000 152 -5.1666 2.00000 153 -4.9421 2.00000 154 -4.9399 2.00000 155 -4.8258 2.00000 156 -4.8025 2.00000 157 -4.7723 2.00000 158 -4.7412 2.00000 159 -4.6434 2.00000 160 -4.6210 2.00000 161 -4.6197 2.00000 162 -4.5928 2.00000 163 -4.4397 2.00000 164 -4.4293 2.00000 165 -4.3140 2.00000 166 -4.2838 2.00000 167 -4.2422 2.00000 168 -4.2025 2.00000 169 -3.8257 2.00000 170 -3.8217 2.00000 171 -3.7734 2.00000 172 -3.6638 2.00000 173 -3.6006 2.00000 174 -3.5970 2.00000 175 -3.5277 2.00000 176 -3.4642 2.00000 177 -3.3856 2.00000 178 -3.3611 2.00000 179 -3.3538 2.00000 180 -3.3334 2.00000 181 -3.3097 2.00000 182 -3.2575 2.00000 183 -3.2314 2.00000 184 -3.2168 2.00000 185 -3.1955 2.00000 186 -3.1811 2.00000 187 -3.1693 2.00000 188 -3.1349 2.00000 189 -3.1217 2.00000 190 -3.1062 2.00000 191 -3.0754 2.00000 192 -3.0608 2.00000 193 -3.0376 2.00000 194 -2.9687 2.00000 195 -2.9356 2.00000 196 -2.9122 2.00000 197 -2.8765 2.00000 198 -2.8645 2.00000 199 -2.7831 2.00000 200 -2.7767 2.00000 201 -2.7450 2.00000 202 -2.7374 2.00000 203 -2.6265 2.00000 204 -2.6220 2.00000 205 -2.5997 2.00000 206 -2.5779 2.00000 207 -2.5312 2.00000 208 -2.5197 2.00000 209 -2.3883 2.00000 210 -2.3551 2.00000 211 -2.3373 2.00000 212 -2.3280 2.00000 213 -2.2594 2.00000 214 -2.2524 2.00000 215 -2.1921 2.00000 216 -2.1853 2.00000 217 -2.1705 2.00000 218 -2.0572 2.00000 219 -2.0417 2.00000 220 -1.9751 2.00000 221 -1.9627 2.00000 222 -1.9503 2.00000 223 -1.8744 2.00000 224 -1.7753 2.00000 225 -1.7752 2.00000 226 -1.7669 2.00000 227 -1.7582 2.00000 228 -1.7440 2.00000 229 -1.5737 2.00000 230 -1.5576 2.00000 231 -1.5512 2.00000 232 -1.5403 2.00000 233 -1.4970 2.00000 234 -1.4826 2.00000 235 -1.4414 2.00000 236 -1.4071 2.00000 237 -1.3469 2.00000 238 -1.3249 2.00000 239 -1.2824 2.00000 240 -1.2343 2.00000 241 -1.2139 2.00000 242 -1.1997 2.00000 243 -1.1914 2.00000 244 -1.1870 2.00000 245 -1.1452 2.00000 246 -1.1315 2.00000 247 -1.1130 2.00000 248 -1.0693 2.00000 249 -1.0661 2.00000 250 -1.0349 2.00000 251 -1.0120 2.00000 252 -0.9985 2.00000 253 -0.9929 2.00000 254 -0.9850 2.00000 255 -0.9471 2.00000 256 -0.9448 2.00000 257 -0.9199 2.00000 258 -0.9044 2.00000 259 -0.9037 2.00000 260 -0.8857 2.00000 261 -0.8585 2.00000 262 -0.8496 2.00000 263 -0.8297 2.00000 264 -0.8196 2.00000 265 -0.8073 2.00000 266 -0.7985 2.00000 267 -0.7878 2.00000 268 -0.7541 2.00000 269 -0.7352 2.00000 270 -0.7303 2.00000 271 -0.7249 2.00000 272 -0.6794 2.00000 273 -0.6588 2.00000 274 -0.6495 2.00000 275 -0.5930 2.00000 276 -0.5798 2.00000 277 -0.5669 2.00000 278 -0.4713 2.00000 279 -0.3745 2.00000 280 -0.3637 2.00000 281 5.3767 0.00000 282 5.6905 0.00000 283 5.7959 0.00000 284 5.8673 0.00000 285 6.4068 0.00000 286 6.4720 0.00000 287 6.6034 0.00000 288 6.7370 0.00000 289 6.7536 0.00000 290 6.8999 0.00000 291 7.0948 0.00000 292 7.1013 0.00000 293 7.1535 0.00000 294 7.2705 0.00000 295 7.2889 0.00000 296 7.3714 0.00000 297 7.3760 0.00000 298 7.4673 0.00000 299 7.5097 0.00000 300 7.5171 0.00000 301 7.5873 0.00000 302 7.6529 0.00000 303 7.6561 0.00000 304 7.7967 0.00000 305 7.8311 0.00000 306 7.8386 0.00000 307 7.8799 0.00000 308 7.9151 0.00000 309 7.9222 0.00000 310 7.9557 0.00000 311 8.0293 0.00000 312 8.0318 0.00000 313 8.0637 0.00000 314 8.1156 0.00000 315 8.1283 0.00000 316 8.1568 0.00000 317 8.1950 0.00000 318 8.2006 0.00000 319 8.2566 0.00000 320 8.2582 0.00000 321 8.3686 0.00000 322 8.3741 0.00000 323 8.4077 0.00000 324 8.4194 0.00000 325 8.4623 0.00000 326 8.4667 0.00000 327 8.5101 0.00000 328 8.5156 0.00000 329 8.5412 0.00000 330 8.5746 0.00000 331 8.6274 0.00000 332 8.6333 0.00000 333 8.6941 0.00000 334 8.7066 0.00000 335 8.7677 0.00000 336 8.7909 0.00000 337 8.8166 0.00000 338 8.8169 0.00000 339 8.8519 0.00000 340 8.9276 0.00000 341 8.9459 0.00000 342 8.9939 0.00000 343 9.0385 0.00000 344 9.0428 0.00000 345 9.0921 0.00000 346 9.1042 0.00000 347 9.1517 0.00000 348 9.1608 0.00000 349 9.1716 0.00000 350 9.1776 0.00000 351 9.1974 0.00000 352 9.2700 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0061 2.00000 2 -28.0061 2.00000 3 -27.6395 2.00000 4 -27.6394 2.00000 5 -27.5446 2.00000 6 -27.5446 2.00000 7 -27.5383 2.00000 8 -27.5382 2.00000 9 -23.4848 2.00000 10 -23.4784 2.00000 11 -23.4188 2.00000 12 -23.4121 2.00000 13 -23.1046 2.00000 14 -23.0969 2.00000 15 -23.0435 2.00000 16 -23.0409 2.00000 17 -20.0481 2.00000 18 -20.0216 2.00000 19 -19.9560 2.00000 20 -19.9226 2.00000 21 -19.7863 2.00000 22 -19.7804 2.00000 23 -19.7362 2.00000 24 -19.7325 2.00000 25 -19.6822 2.00000 26 -19.6701 2.00000 27 -19.6273 2.00000 28 -19.6260 2.00000 29 -19.5626 2.00000 30 -19.5613 2.00000 31 -19.5606 2.00000 32 -19.5412 2.00000 33 -19.5287 2.00000 34 -19.4984 2.00000 35 -19.4947 2.00000 36 -19.4738 2.00000 37 -19.3060 2.00000 38 -19.2914 2.00000 39 -19.2499 2.00000 40 -19.2347 2.00000 41 -19.2295 2.00000 42 -19.2279 2.00000 43 -19.1995 2.00000 44 -19.1881 2.00000 45 -19.1868 2.00000 46 -19.1697 2.00000 47 -19.1297 2.00000 48 -19.1054 2.00000 49 -19.0905 2.00000 50 -19.0753 2.00000 51 -18.9516 2.00000 52 -18.9154 2.00000 53 -18.9124 2.00000 54 -18.9060 2.00000 55 -18.8691 2.00000 56 -18.8508 2.00000 57 -18.8491 2.00000 58 -18.8478 2.00000 59 -18.8052 2.00000 60 -18.7867 2.00000 61 -18.7509 2.00000 62 -18.7286 2.00000 63 -13.4438 2.00000 64 -13.4425 2.00000 65 -12.8829 2.00000 66 -12.8782 2.00000 67 -12.8232 2.00000 68 -12.8201 2.00000 69 -12.7385 2.00000 70 -12.7340 2.00000 71 -11.5195 2.00000 72 -11.5192 2.00000 73 -11.5120 2.00000 74 -11.5085 2.00000 75 -11.4825 2.00000 76 -11.4823 2.00000 77 -11.1807 2.00000 78 -11.1759 2.00000 79 -11.1539 2.00000 80 -11.1496 2.00000 81 -11.1479 2.00000 82 -11.1428 2.00000 83 -11.1261 2.00000 84 -11.1200 2.00000 85 -11.0938 2.00000 86 -11.0917 2.00000 87 -11.0664 2.00000 88 -11.0610 2.00000 89 -11.0411 2.00000 90 -11.0379 2.00000 91 -11.0373 2.00000 92 -11.0352 2.00000 93 -11.0261 2.00000 94 -11.0233 2.00000 95 -9.4544 2.00000 96 -9.2603 2.00000 97 -9.2373 2.00000 98 -9.0667 2.00000 99 -9.0661 2.00000 100 -8.8910 2.00000 101 -8.8862 2.00000 102 -8.7105 2.00000 103 -8.0743 2.00000 104 -8.0032 2.00000 105 -7.9139 2.00000 106 -7.7454 2.00000 107 -7.7086 2.00000 108 -7.6794 2.00000 109 -7.6529 2.00000 110 -7.6165 2.00000 111 -7.6112 2.00000 112 -7.5161 2.00000 113 -7.4991 2.00000 114 -7.4574 2.00000 115 -7.4351 2.00000 116 -7.4065 2.00000 117 -7.3917 2.00000 118 -7.3239 2.00000 119 -7.3043 2.00000 120 -7.3038 2.00000 121 -7.2765 2.00000 122 -7.1835 2.00000 123 -7.1818 2.00000 124 -7.1024 2.00000 125 -7.0403 2.00000 126 -6.9189 2.00000 127 -6.9006 2.00000 128 -6.8865 2.00000 129 -6.7874 2.00000 130 -6.7536 2.00000 131 -6.6650 2.00000 132 -6.6340 2.00000 133 -6.6312 2.00000 134 -6.6228 2.00000 135 -6.5273 2.00000 136 -6.5050 2.00000 137 -6.3695 2.00000 138 -6.3100 2.00000 139 -6.3042 2.00000 140 -6.2819 2.00000 141 -6.2603 2.00000 142 -6.1820 2.00000 143 -6.1315 2.00000 144 -6.1240 2.00000 145 -5.9525 2.00000 146 -5.9052 2.00000 147 -5.7300 2.00000 148 -5.7210 2.00000 149 -5.3559 2.00000 150 -5.2486 2.00000 151 -5.2126 2.00000 152 -5.1626 2.00000 153 -4.9659 2.00000 154 -4.9333 2.00000 155 -4.8284 2.00000 156 -4.8158 2.00000 157 -4.7830 2.00000 158 -4.6729 2.00000 159 -4.6638 2.00000 160 -4.6227 2.00000 161 -4.6088 2.00000 162 -4.5967 2.00000 163 -4.4843 2.00000 164 -4.4131 2.00000 165 -4.3073 2.00000 166 -4.2920 2.00000 167 -4.2376 2.00000 168 -4.2080 2.00000 169 -3.8222 2.00000 170 -3.8191 2.00000 171 -3.7850 2.00000 172 -3.6589 2.00000 173 -3.6183 2.00000 174 -3.5862 2.00000 175 -3.4929 2.00000 176 -3.4567 2.00000 177 -3.3917 2.00000 178 -3.3686 2.00000 179 -3.3542 2.00000 180 -3.3290 2.00000 181 -3.3009 2.00000 182 -3.2817 2.00000 183 -3.2436 2.00000 184 -3.2102 2.00000 185 -3.1826 2.00000 186 -3.1744 2.00000 187 -3.1590 2.00000 188 -3.1222 2.00000 189 -3.1146 2.00000 190 -3.1028 2.00000 191 -3.0911 2.00000 192 -3.0642 2.00000 193 -3.0327 2.00000 194 -2.9970 2.00000 195 -2.9491 2.00000 196 -2.9391 2.00000 197 -2.8700 2.00000 198 -2.8324 2.00000 199 -2.7916 2.00000 200 -2.7647 2.00000 201 -2.7339 2.00000 202 -2.7276 2.00000 203 -2.6316 2.00000 204 -2.6217 2.00000 205 -2.6068 2.00000 206 -2.5656 2.00000 207 -2.5258 2.00000 208 -2.5117 2.00000 209 -2.4267 2.00000 210 -2.3472 2.00000 211 -2.3271 2.00000 212 -2.3234 2.00000 213 -2.2750 2.00000 214 -2.2431 2.00000 215 -2.2035 2.00000 216 -2.1727 2.00000 217 -2.1650 2.00000 218 -2.0705 2.00000 219 -2.0029 2.00000 220 -1.9991 2.00000 221 -1.9732 2.00000 222 -1.9605 2.00000 223 -1.8778 2.00000 224 -1.7971 2.00000 225 -1.7687 2.00000 226 -1.7648 2.00000 227 -1.7595 2.00000 228 -1.7485 2.00000 229 -1.5689 2.00000 230 -1.5530 2.00000 231 -1.5499 2.00000 232 -1.5415 2.00000 233 -1.4844 2.00000 234 -1.4813 2.00000 235 -1.4338 2.00000 236 -1.4033 2.00000 237 -1.3482 2.00000 238 -1.3126 2.00000 239 -1.2736 2.00000 240 -1.2671 2.00000 241 -1.2241 2.00000 242 -1.2223 2.00000 243 -1.1957 2.00000 244 -1.1903 2.00000 245 -1.1631 2.00000 246 -1.1452 2.00000 247 -1.0909 2.00000 248 -1.0833 2.00000 249 -1.0479 2.00000 250 -1.0235 2.00000 251 -1.0144 2.00000 252 -1.0000 2.00000 253 -0.9637 2.00000 254 -0.9488 2.00000 255 -0.9410 2.00000 256 -0.9229 2.00000 257 -0.9213 2.00000 258 -0.9201 2.00000 259 -0.8984 2.00000 260 -0.8768 2.00000 261 -0.8758 2.00000 262 -0.8715 2.00000 263 -0.8599 2.00000 264 -0.8259 2.00000 265 -0.8229 2.00000 266 -0.7852 2.00000 267 -0.7699 2.00000 268 -0.7408 2.00000 269 -0.7285 2.00000 270 -0.7241 2.00000 271 -0.7209 2.00000 272 -0.6887 2.00000 273 -0.6570 2.00000 274 -0.6523 2.00000 275 -0.6063 2.00000 276 -0.5955 2.00000 277 -0.5597 2.00000 278 -0.4824 2.00000 279 -0.3636 2.00000 280 -0.3589 2.00000 281 5.4608 0.00000 282 5.7164 0.00000 283 5.9464 0.00000 284 5.9828 0.00000 285 6.0423 0.00000 286 6.2234 0.00000 287 6.3499 0.00000 288 6.7176 0.00000 289 6.9981 0.00000 290 7.0075 0.00000 291 7.1542 0.00000 292 7.2196 0.00000 293 7.2230 0.00000 294 7.2743 0.00000 295 7.3324 0.00000 296 7.3862 0.00000 297 7.3898 0.00000 298 7.3946 0.00000 299 7.4547 0.00000 300 7.5896 0.00000 301 7.6252 0.00000 302 7.6656 0.00000 303 7.7510 0.00000 304 7.7622 0.00000 305 7.7860 0.00000 306 7.8531 0.00000 307 7.8891 0.00000 308 7.8928 0.00000 309 7.9139 0.00000 310 7.9868 0.00000 311 8.0088 0.00000 312 8.0467 0.00000 313 8.0906 0.00000 314 8.1047 0.00000 315 8.1473 0.00000 316 8.1507 0.00000 317 8.1549 0.00000 318 8.2276 0.00000 319 8.2279 0.00000 320 8.2662 0.00000 321 8.2983 0.00000 322 8.3328 0.00000 323 8.3503 0.00000 324 8.3741 0.00000 325 8.4167 0.00000 326 8.4437 0.00000 327 8.4587 0.00000 328 8.5507 0.00000 329 8.5671 0.00000 330 8.6213 0.00000 331 8.6342 0.00000 332 8.6818 0.00000 333 8.7147 0.00000 334 8.7656 0.00000 335 8.7695 0.00000 336 8.7718 0.00000 337 8.8027 0.00000 338 8.8697 0.00000 339 8.8736 0.00000 340 8.8872 0.00000 341 8.9162 0.00000 342 8.9248 0.00000 343 8.9594 0.00000 344 9.0426 0.00000 345 9.0516 0.00000 346 9.0896 0.00000 347 9.1862 0.00000 348 9.2021 0.00000 349 9.2110 0.00000 350 9.2236 0.00000 351 9.2568 0.00000 352 9.2719 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.147 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.147 -2.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.731 0.000 -0.000 -16.485 0.000 -0.000 -0.001 -0.001 0.000 -16.734 0.001 0.000 -16.488 0.001 -0.001 -0.001 -0.000 0.001 -16.733 -0.000 0.001 -16.487 0.000 0.000 -16.485 0.000 -0.000 -16.236 0.000 -0.000 -0.001 -0.001 0.000 -16.488 0.001 0.000 -16.238 0.001 -0.001 -0.001 -0.000 0.001 -16.487 -0.000 0.001 -16.237 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.026 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.222 0.000 0.088 0.015 0.000 -0.076 -0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.380 0.000 0.000 -1.353 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.017 0.088 0.000 3.231 -0.005 0.000 -1.236 0.013 0.000 0.000 0.034 -0.013 -0.006 -0.026 0.015 0.000 -0.005 3.318 0.000 0.013 -1.308 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.353 0.000 0.000 1.336 0.000 0.000 -0.027 -0.008 0.000 0.000 0.000 0.018 -0.076 0.000 -1.236 0.013 0.000 1.251 -0.021 0.000 0.000 -0.027 0.014 0.005 0.026 -0.001 0.000 0.013 -1.308 0.000 -0.021 1.308 0.000 0.000 0.014 0.009 0.011 0.000 0.000 0.035 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.006 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994538 Edisp (eV): -12.69424 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.73022 1159.73022 1159.73022 Ewald -5391.56116 -8311.71190 -7320.86628 -0.00000 0.00000 405.50463 Hartree 5855.33131 3876.22440 4324.44125 0.00001 0.00005 270.95827 E(xc) -2509.71561 -2514.22726 -2511.11726 0.00014 0.00002 1.23822 Local -8752.51024 -4059.16843 -5301.18746 0.00177 -0.00005 -652.01779 n-local -688.31669 -696.57786 -688.99797 -0.01472 -0.00026 -1.75835 augment 157.30131 170.19108 156.43534 -0.00205 0.00009 -0.78378 Kinetic 10183.53703 10390.41567 10195.01846 0.06262 0.00092 -23.57512 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.80170 -14.84753 -13.55154 -0.00000 0.00000 0.27703 ------------------------------------------------------------------------------------- Total -0.00552 0.02839 -0.09523 0.00000 0.00000 -0.15688 in kB -0.00594 0.03055 -0.10247 0.00000 0.00000 -0.16881 external pressure = -0.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.91 direct lattice vectors reciprocal lattice vectors 19.733745796 0.000000000 -0.099550582 0.050697921 -0.062507180 0.004619558 9.866872898 7.999081113 -0.049775291 0.000000000 0.125014359 0.000000000 -0.859861448 0.000000000 9.436658069 0.000534830 0.000000000 0.106018452 length of vectors 19.733996896 12.702084751 9.475752066 0.080614930 0.125014359 0.106019801 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.144E-04 0.507E+02 0.127E+03 0.528E-11 -.512E+02 0.584E+00 -.271E-19 0.499E+00 -.236E-02 -.116E-06 -.209E-03 0.128E+03 -.144E-04 -.507E+02 -.127E+03 -.734E-11 0.512E+02 -.584E+00 0.271E-19 -.499E+00 0.236E-02 0.116E-06 0.209E-03 -.133E+03 -.631E-05 0.576E+02 0.132E+03 -.228E-11 -.578E+02 0.730E+00 0.000E+00 0.228E+00 0.251E-02 0.355E-06 0.201E-03 0.133E+03 0.631E-05 -.576E+02 -.132E+03 0.213E-11 0.578E+02 -.730E+00 0.000E+00 -.228E+00 -.251E-02 -.355E-06 -.201E-03 -.346E+02 -.764E+02 -.643E+02 0.340E+02 0.758E+02 0.649E+02 0.475E+00 0.581E+00 -.475E+00 0.711E-03 -.276E-03 0.918E-05 0.346E+02 -.764E+02 0.643E+02 -.340E+02 0.758E+02 -.649E+02 -.475E+00 0.581E+00 0.475E+00 -.711E-03 -.276E-03 -.904E-05 0.346E+02 0.764E+02 0.643E+02 -.340E+02 -.758E+02 -.649E+02 -.475E+00 -.581E+00 0.475E+00 -.711E-03 0.276E-03 -.918E-05 -.346E+02 0.764E+02 -.643E+02 0.340E+02 -.758E+02 0.649E+02 0.475E+00 -.581E+00 -.475E+00 0.711E-03 0.276E-03 0.904E-05 -.717E-12 -.271E-13 -.212E-11 0.228E-12 0.659E-12 -.100E-11 -.568E-27 0.000E+00 0.000E+00 0.257E-12 -.250E-12 -.772E-12 -.239E-13 0.113E-12 0.413E-13 0.247E-12 -.905E-12 0.250E-13 -.103E-26 0.000E+00 0.202E-27 0.157E-12 0.104E-13 0.403E-12 -.612E-13 -.284E-13 -.332E-13 -.466E-12 -.567E-11 -.304E-12 0.202E-27 0.000E+00 0.808E-27 -.641E-12 0.498E-12 -.116E-11 -.430E-12 -.350E-12 0.188E-11 0.726E-13 0.165E-11 -.860E-12 -.202E-27 0.000E+00 0.000E+00 0.134E-12 0.748E-12 -.122E-11 -.151E+01 0.177E+01 0.411E+01 0.149E+01 -.162E+01 -.457E+01 0.197E-01 -.108E+00 0.458E+00 -.318E-03 0.457E-03 0.964E-03 0.151E+01 0.177E+01 -.411E+01 -.149E+01 -.162E+01 0.457E+01 -.197E-01 -.108E+00 -.458E+00 0.318E-03 0.457E-03 -.964E-03 0.151E+01 -.177E+01 -.411E+01 -.149E+01 0.162E+01 0.457E+01 -.197E-01 0.108E+00 -.458E+00 0.318E-03 -.457E-03 -.964E-03 -.151E+01 -.177E+01 0.411E+01 0.149E+01 0.162E+01 -.457E+01 0.197E-01 0.108E+00 0.458E+00 -.318E-03 -.457E-03 0.964E-03 -.565E+02 -.452E+00 -.309E+01 0.556E+02 -.126E+01 0.393E+01 0.101E+01 0.174E+01 -.864E+00 -.380E-02 0.166E-02 0.128E-02 0.565E+02 -.452E+00 0.309E+01 -.556E+02 -.126E+01 -.393E+01 -.101E+01 0.174E+01 0.864E+00 0.380E-02 0.166E-02 -.128E-02 0.565E+02 0.452E+00 0.309E+01 -.556E+02 0.126E+01 -.393E+01 -.101E+01 -.174E+01 0.864E+00 0.380E-02 -.166E-02 -.128E-02 -.565E+02 0.452E+00 -.309E+01 0.556E+02 0.126E+01 0.393E+01 0.101E+01 -.174E+01 -.864E+00 -.380E-02 -.166E-02 0.128E-02 0.459E+02 0.279E+01 0.975E+01 -.483E+02 -.175E+01 -.946E+01 0.237E+01 -.103E+01 -.281E+00 -.328E-02 0.173E-02 -.147E-02 -.459E+02 0.279E+01 -.975E+01 0.483E+02 -.175E+01 0.946E+01 -.237E+01 -.103E+01 0.281E+00 0.328E-02 0.173E-02 0.147E-02 -.459E+02 -.279E+01 -.975E+01 0.483E+02 0.175E+01 0.946E+01 -.237E+01 0.103E+01 0.281E+00 0.328E-02 -.173E-02 0.147E-02 0.459E+02 -.279E+01 0.975E+01 -.483E+02 0.175E+01 -.946E+01 0.237E+01 0.103E+01 -.281E+00 -.328E-02 -.173E-02 -.147E-02 0.153E+02 -.608E-05 -.553E+02 -.157E+02 -.612E-11 0.556E+02 0.405E+00 0.542E-19 -.222E+00 -.487E-03 0.372E-06 0.500E-02 -.153E+02 0.608E-05 0.553E+02 0.157E+02 0.367E-11 -.556E+02 -.405E+00 -.542E-19 0.222E+00 0.487E-03 -.372E-06 -.500E-02 0.317E+02 -.499E-05 0.750E+02 -.323E+02 -.704E-11 -.755E+02 0.573E+00 0.000E+00 0.609E+00 -.107E-02 0.298E-06 0.404E-02 -.317E+02 0.499E-05 -.750E+02 0.323E+02 -.256E-11 0.755E+02 -.573E+00 0.000E+00 -.609E+00 0.107E-02 -.298E-06 -.404E-02 0.195E+02 -.798E+02 0.293E+02 -.198E+02 0.800E+02 -.297E+02 0.272E+00 -.122E+00 0.343E+00 -.969E-04 0.537E-04 -.662E-03 -.195E+02 -.798E+02 -.293E+02 0.198E+02 0.800E+02 0.297E+02 -.272E+00 -.122E+00 -.343E+00 0.970E-04 0.539E-04 0.662E-03 -.195E+02 0.798E+02 -.293E+02 0.198E+02 -.800E+02 0.297E+02 -.272E+00 0.122E+00 -.343E+00 0.969E-04 -.537E-04 0.662E-03 0.195E+02 0.798E+02 0.293E+02 -.198E+02 -.800E+02 -.297E+02 0.272E+00 0.122E+00 0.343E+00 -.970E-04 -.539E-04 -.662E-03 0.272E+02 -.215E+03 0.970E+02 -.372E+02 0.250E+03 -.117E+03 0.101E+02 -.355E+02 0.197E+02 -.105E-02 0.204E-02 -.145E-02 -.272E+02 -.215E+03 -.970E+02 0.372E+02 0.250E+03 0.117E+03 -.101E+02 -.355E+02 -.197E+02 0.105E-02 0.204E-02 0.145E-02 -.272E+02 0.215E+03 -.970E+02 0.372E+02 -.250E+03 0.117E+03 -.101E+02 0.355E+02 -.197E+02 0.105E-02 -.204E-02 0.145E-02 0.272E+02 0.215E+03 0.970E+02 -.372E+02 -.250E+03 -.117E+03 0.101E+02 0.355E+02 0.197E+02 -.105E-02 -.204E-02 -.145E-02 0.505E+01 0.225E+03 0.115E+03 -.139E+02 -.261E+03 -.137E+03 0.881E+01 0.360E+02 0.220E+02 -.183E-02 0.221E-02 0.497E-02 -.505E+01 0.225E+03 -.115E+03 0.139E+02 -.261E+03 0.137E+03 -.881E+01 0.360E+02 -.220E+02 0.183E-02 0.222E-02 -.497E-02 -.505E+01 -.225E+03 -.115E+03 0.139E+02 0.261E+03 0.137E+03 -.881E+01 -.360E+02 -.220E+02 0.183E-02 -.221E-02 -.497E-02 0.505E+01 -.225E+03 0.115E+03 -.139E+02 0.261E+03 -.137E+03 0.881E+01 -.360E+02 0.220E+02 -.183E-02 -.222E-02 0.497E-02 0.340E+02 0.343E+01 -.237E+03 -.484E+02 -.430E+01 0.279E+03 0.144E+02 0.843E+00 -.417E+02 -.816E-03 -.715E-04 -.313E-02 -.340E+02 0.343E+01 0.237E+03 0.484E+02 -.430E+01 -.279E+03 -.144E+02 0.843E+00 0.417E+02 0.816E-03 -.713E-04 0.313E-02 -.340E+02 -.343E+01 0.237E+03 0.484E+02 0.430E+01 -.279E+03 -.144E+02 -.843E+00 0.417E+02 0.816E-03 0.715E-04 0.313E-02 0.340E+02 -.343E+01 -.237E+03 -.484E+02 0.430E+01 0.279E+03 0.144E+02 -.843E+00 -.417E+02 -.816E-03 0.713E-04 -.313E-02 -.133E+02 -.202E+03 0.106E+03 0.499E+01 0.236E+03 -.124E+03 0.833E+01 -.340E+02 0.175E+02 -.376E-02 0.280E-02 -.200E-03 0.133E+02 -.202E+03 -.106E+03 -.499E+01 0.236E+03 0.124E+03 -.833E+01 -.340E+02 -.175E+02 0.376E-02 0.280E-02 0.200E-03 0.133E+02 0.202E+03 -.106E+03 -.499E+01 -.236E+03 0.124E+03 -.833E+01 0.340E+02 -.175E+02 0.376E-02 -.280E-02 0.200E-03 -.133E+02 0.202E+03 0.106E+03 0.499E+01 -.236E+03 -.124E+03 0.833E+01 0.340E+02 0.175E+02 -.376E-02 -.280E-02 -.200E-03 0.168E+02 0.196E+03 0.108E+03 -.276E+02 -.228E+03 -.126E+03 0.109E+02 0.328E+02 0.177E+02 0.130E-03 0.675E-03 0.118E-02 -.168E+02 0.196E+03 -.108E+03 0.276E+02 -.228E+03 0.126E+03 -.109E+02 0.328E+02 -.177E+02 -.129E-03 0.675E-03 -.118E-02 -.168E+02 -.196E+03 -.108E+03 0.276E+02 0.228E+03 0.126E+03 -.109E+02 -.328E+02 -.177E+02 -.130E-03 -.675E-03 -.118E-02 0.168E+02 -.196E+03 0.108E+03 -.276E+02 0.228E+03 -.126E+03 0.109E+02 -.328E+02 0.177E+02 0.129E-03 -.675E-03 0.118E-02 0.306E+02 -.196E+01 -.217E+03 -.428E+02 0.305E+01 0.255E+03 0.122E+02 -.109E+01 -.386E+02 -.502E-03 0.113E-02 0.140E-02 -.306E+02 -.196E+01 0.217E+03 0.428E+02 0.305E+01 -.255E+03 -.122E+02 -.109E+01 0.386E+02 0.503E-03 0.113E-02 -.140E-02 -.306E+02 0.196E+01 0.217E+03 0.428E+02 -.305E+01 -.255E+03 -.122E+02 0.109E+01 0.386E+02 0.502E-03 -.113E-02 -.140E-02 0.306E+02 0.196E+01 -.217E+03 -.428E+02 -.305E+01 0.255E+03 0.122E+02 0.109E+01 -.386E+02 -.503E-03 -.113E-02 0.140E-02 -.248E+03 -.488E+02 -.105E+02 0.288E+03 0.554E+02 0.142E+02 -.405E+02 -.652E+01 -.369E+01 -.114E-03 -.795E-03 0.442E-03 0.248E+03 -.488E+02 0.105E+02 -.288E+03 0.554E+02 -.142E+02 0.405E+02 -.652E+01 0.369E+01 0.114E-03 -.795E-03 -.442E-03 0.248E+03 0.488E+02 0.105E+02 -.288E+03 -.554E+02 -.142E+02 0.405E+02 0.652E+01 0.369E+01 0.114E-03 0.795E-03 -.442E-03 -.248E+03 0.488E+02 -.105E+02 0.288E+03 -.554E+02 0.142E+02 -.405E+02 0.652E+01 -.369E+01 -.114E-03 0.795E-03 0.442E-03 -.270E+03 0.180E+02 -.351E+00 0.317E+03 -.193E+02 0.113E+01 -.470E+02 0.127E+01 -.815E+00 0.927E-02 0.676E-03 0.886E-03 0.270E+03 0.180E+02 0.351E+00 -.317E+03 -.193E+02 -.113E+01 0.470E+02 0.127E+01 0.815E+00 -.927E-02 0.675E-03 -.886E-03 0.270E+03 -.180E+02 0.351E+00 -.317E+03 0.193E+02 -.113E+01 0.470E+02 -.127E+01 0.815E+00 -.927E-02 -.676E-03 -.886E-03 -.270E+03 -.180E+02 -.351E+00 0.317E+03 0.193E+02 0.113E+01 -.470E+02 -.127E+01 -.815E+00 0.927E-02 -.675E-03 0.886E-03 -.457E+01 -.333E-05 -.115E+03 -.941E+01 0.165E-11 0.826E+02 0.140E+02 0.000E+00 0.329E+02 -.156E-02 -.134E-06 0.453E-02 0.457E+01 0.333E-05 0.115E+03 0.941E+01 -.686E-11 -.826E+02 -.140E+02 0.000E+00 -.329E+02 0.156E-02 0.134E-06 -.453E-02 0.978E+00 0.244E-05 -.108E+03 -.547E+01 0.330E-11 0.756E+02 0.449E+01 -.271E-19 0.329E+02 -.434E-04 -.361E-07 -.283E-02 -.978E+00 -.244E-05 0.108E+03 0.547E+01 0.755E-12 -.756E+02 -.449E+01 0.271E-19 -.329E+02 0.434E-04 0.361E-07 0.283E-02 0.226E+02 0.528E+02 0.861E-03 -.278E+02 -.206E+02 -.981E+01 0.529E+01 -.323E+02 0.984E+01 -.119E-03 0.204E-03 -.311E-03 -.226E+02 0.528E+02 -.833E-03 0.278E+02 -.206E+02 0.981E+01 -.529E+01 -.323E+02 -.984E+01 0.119E-03 0.203E-03 0.311E-03 -.226E+02 -.528E+02 -.861E-03 0.278E+02 0.206E+02 0.981E+01 -.529E+01 0.323E+02 -.984E+01 0.119E-03 -.204E-03 0.311E-03 0.226E+02 -.528E+02 0.833E-03 -.278E+02 0.206E+02 -.981E+01 0.529E+01 0.323E+02 0.984E+01 -.119E-03 -.203E-03 -.311E-03 0.185E+02 -.106E+03 0.149E+03 -.538E+02 0.992E+02 -.167E+03 0.354E+02 0.678E+01 0.179E+02 -.222E-03 0.163E-02 0.287E-02 -.185E+02 -.106E+03 -.149E+03 0.538E+02 0.992E+02 0.167E+03 -.354E+02 0.678E+01 -.179E+02 0.223E-03 0.163E-02 -.287E-02 -.185E+02 0.106E+03 -.149E+03 0.538E+02 -.992E+02 0.167E+03 -.354E+02 -.678E+01 -.179E+02 0.222E-03 -.163E-02 -.287E-02 0.185E+02 0.106E+03 0.149E+03 -.538E+02 -.992E+02 -.167E+03 0.354E+02 -.678E+01 0.179E+02 -.223E-03 -.163E-02 0.287E-02 0.240E+02 0.119E+03 0.774E+02 -.614E+02 -.108E+03 -.748E+02 0.374E+02 -.107E+02 -.260E+01 0.169E-02 0.243E-02 -.741E-02 -.240E+02 0.119E+03 -.774E+02 0.614E+02 -.108E+03 0.748E+02 -.374E+02 -.107E+02 0.260E+01 -.169E-02 0.243E-02 0.741E-02 -.240E+02 -.119E+03 -.774E+02 0.614E+02 0.108E+03 0.748E+02 -.374E+02 0.107E+02 0.260E+01 -.169E-02 -.243E-02 0.741E-02 0.240E+02 -.119E+03 0.774E+02 -.614E+02 0.108E+03 -.748E+02 0.374E+02 0.107E+02 -.260E+01 0.169E-02 -.243E-02 -.741E-02 -.188E+02 0.348E+02 -.287E+02 0.398E+02 -.127E+02 0.414E+02 -.210E+02 -.221E+02 -.128E+02 0.902E-03 0.130E-02 0.125E-02 0.188E+02 0.348E+02 0.287E+02 -.398E+02 -.127E+02 -.414E+02 0.210E+02 -.221E+02 0.128E+02 -.902E-03 0.130E-02 -.125E-02 0.188E+02 -.348E+02 0.287E+02 -.398E+02 0.127E+02 -.414E+02 0.210E+02 0.221E+02 0.128E+02 -.902E-03 -.130E-02 -.125E-02 -.188E+02 -.348E+02 -.287E+02 0.398E+02 0.127E+02 0.414E+02 -.210E+02 0.221E+02 -.128E+02 0.902E-03 -.130E-02 0.125E-02 0.326E+02 0.624E-05 -.502E+02 -.607E+02 0.825E-12 0.274E+02 0.281E+02 -.271E-19 0.228E+02 0.932E-03 -.891E-07 -.536E-02 -.326E+02 -.624E-05 0.502E+02 0.607E+02 -.259E-11 -.274E+02 -.281E+02 0.271E-19 -.228E+02 -.932E-03 0.891E-07 0.536E-02 -.719E+02 0.569E-05 -.364E+02 0.797E+02 -.304E-13 0.380E+02 -.785E+01 0.847E-21 -.147E+01 -.437E-04 -.255E-07 0.522E-03 0.719E+02 -.569E-05 0.364E+02 -.797E+02 -.995E-12 -.380E+02 0.785E+01 -.847E-21 0.147E+01 0.437E-04 0.255E-07 -.522E-03 0.323E+02 -.769E-06 -.912E+02 -.363E+02 0.439E-12 0.986E+02 0.403E+01 -.339E-20 -.743E+01 0.313E-04 0.366E-07 0.468E-03 -.323E+02 0.769E-06 0.912E+02 0.363E+02 -.114E-11 -.986E+02 -.403E+01 0.339E-20 0.743E+01 -.313E-04 -.366E-07 -.468E-03 -.533E+02 0.327E-05 -.382E+02 0.601E+02 0.109E-12 0.410E+02 -.679E+01 -.847E-21 -.276E+01 0.104E-04 -.109E-07 -.378E-03 0.533E+02 -.327E-05 0.382E+02 -.601E+02 -.186E-12 -.410E+02 0.679E+01 0.847E-21 0.276E+01 -.104E-04 0.109E-07 0.378E-03 0.477E+02 0.797E-06 -.895E+02 -.528E+02 0.516E-12 0.962E+02 0.514E+01 -.847E-21 -.669E+01 -.350E-04 0.414E-08 -.480E-03 -.477E+02 -.797E-06 0.895E+02 0.528E+02 0.299E-12 -.962E+02 -.514E+01 0.847E-21 0.669E+01 0.350E-04 -.414E-08 0.480E-03 -.364E+02 0.275E+02 -.480E+02 0.408E+02 -.295E+02 0.532E+02 -.442E+01 0.195E+01 -.511E+01 -.465E-05 -.950E-05 -.526E-04 0.364E+02 0.275E+02 0.480E+02 -.408E+02 -.295E+02 -.532E+02 0.442E+01 0.195E+01 0.511E+01 0.460E-05 -.953E-05 0.527E-04 0.364E+02 -.275E+02 0.480E+02 -.408E+02 0.295E+02 -.532E+02 0.442E+01 -.195E+01 0.511E+01 0.465E-05 0.950E-05 0.526E-04 -.364E+02 -.275E+02 -.480E+02 0.408E+02 0.295E+02 0.532E+02 -.442E+01 -.195E+01 -.511E+01 -.460E-05 0.953E-05 -.527E-04 0.401E+02 0.656E+02 0.197E+02 -.442E+02 -.717E+02 -.215E+02 0.414E+01 0.611E+01 0.187E+01 -.257E-03 -.168E-03 -.827E-04 -.401E+02 0.656E+02 -.197E+02 0.442E+02 -.717E+02 0.215E+02 -.414E+01 0.611E+01 -.187E+01 0.257E-03 -.168E-03 0.827E-04 -.401E+02 -.656E+02 -.197E+02 0.442E+02 0.717E+02 0.215E+02 -.414E+01 -.611E+01 -.187E+01 0.257E-03 0.168E-03 0.827E-04 0.401E+02 -.656E+02 0.197E+02 -.442E+02 0.717E+02 -.215E+02 0.414E+01 -.611E+01 0.187E+01 -.257E-03 0.168E-03 -.827E-04 -.620E+02 -.183E+02 0.464E+02 0.690E+02 0.180E+02 -.501E+02 -.692E+01 0.373E+00 0.364E+01 0.584E-04 0.182E-03 0.163E-03 0.620E+02 -.183E+02 -.464E+02 -.690E+02 0.180E+02 0.501E+02 0.692E+01 0.373E+00 -.364E+01 -.583E-04 0.182E-03 -.163E-03 0.620E+02 0.183E+02 -.464E+02 -.690E+02 -.180E+02 0.501E+02 0.692E+01 -.373E+00 -.364E+01 -.584E-04 -.182E-03 -.163E-03 -.620E+02 0.183E+02 0.464E+02 0.690E+02 -.180E+02 -.501E+02 -.692E+01 -.373E+00 0.364E+01 0.583E-04 -.182E-03 0.163E-03 -.200E+02 -.459E+02 -.241E+02 0.213E+02 0.495E+02 0.309E+02 -.136E+01 -.361E+01 -.684E+01 -.856E-04 0.354E-03 0.701E-03 0.200E+02 -.459E+02 0.241E+02 -.213E+02 0.495E+02 -.309E+02 0.136E+01 -.361E+01 0.684E+01 0.856E-04 0.354E-03 -.701E-03 0.200E+02 0.459E+02 0.241E+02 -.213E+02 -.495E+02 -.309E+02 0.136E+01 0.361E+01 0.684E+01 0.856E-04 -.354E-03 -.701E-03 -.200E+02 0.459E+02 -.241E+02 0.213E+02 -.495E+02 0.309E+02 -.136E+01 0.361E+01 -.684E+01 -.856E-04 -.354E-03 0.701E-03 -.465E+02 0.217E+02 0.642E+02 0.513E+02 -.209E+02 -.710E+02 -.476E+01 -.860E+00 0.680E+01 -.152E-03 0.145E-04 -.976E-04 0.465E+02 0.217E+02 -.642E+02 -.513E+02 -.209E+02 0.710E+02 0.476E+01 -.860E+00 -.680E+01 0.152E-03 0.145E-04 0.977E-04 0.465E+02 -.217E+02 -.642E+02 -.513E+02 0.209E+02 0.710E+02 0.476E+01 0.860E+00 -.680E+01 0.152E-03 -.145E-04 0.976E-04 -.465E+02 -.217E+02 0.642E+02 0.513E+02 0.209E+02 -.710E+02 -.476E+01 0.860E+00 0.680E+01 -.152E-03 -.145E-04 -.977E-04 -.389E+02 0.576E+02 -.235E+02 0.427E+02 -.624E+02 0.289E+02 -.375E+01 0.483E+01 -.548E+01 0.171E-03 -.517E-04 -.718E-03 0.389E+02 0.576E+02 0.235E+02 -.427E+02 -.624E+02 -.289E+02 0.375E+01 0.483E+01 0.548E+01 -.171E-03 -.518E-04 0.718E-03 0.389E+02 -.576E+02 0.235E+02 -.427E+02 0.624E+02 -.289E+02 0.375E+01 -.483E+01 0.548E+01 -.171E-03 0.517E-04 0.718E-03 -.389E+02 -.576E+02 -.235E+02 0.427E+02 0.624E+02 0.289E+02 -.375E+01 -.483E+01 -.548E+01 0.171E-03 0.518E-04 -.718E-03 -.223E+01 0.801E+02 -.371E+01 0.288E+01 -.878E+02 0.319E+01 -.680E+00 0.765E+01 0.514E+00 0.635E-04 0.232E-03 0.217E-03 0.223E+01 0.801E+02 0.371E+01 -.288E+01 -.878E+02 -.319E+01 0.680E+00 0.765E+01 -.514E+00 -.634E-04 0.231E-03 -.217E-03 0.223E+01 -.801E+02 0.371E+01 -.288E+01 0.878E+02 -.319E+01 0.680E+00 -.765E+01 -.514E+00 -.635E-04 -.232E-03 -.217E-03 -.223E+01 -.801E+02 -.371E+01 0.288E+01 0.878E+02 0.319E+01 -.680E+00 -.765E+01 0.514E+00 0.634E-04 -.231E-03 0.217E-03 0.445E+02 -.104E+02 0.214E+02 -.512E+02 0.121E+02 -.253E+02 0.664E+01 -.175E+01 0.384E+01 0.359E-03 0.396E-04 0.352E-03 -.445E+02 -.104E+02 -.214E+02 0.512E+02 0.121E+02 0.253E+02 -.664E+01 -.175E+01 -.384E+01 -.359E-03 0.396E-04 -.352E-03 -.445E+02 0.104E+02 -.214E+02 0.512E+02 -.121E+02 0.253E+02 -.664E+01 0.175E+01 -.384E+01 -.359E-03 -.396E-04 -.352E-03 0.445E+02 0.104E+02 0.214E+02 -.512E+02 -.121E+02 -.253E+02 0.664E+01 0.175E+01 0.384E+01 0.359E-03 -.396E-04 0.352E-03 -.591E+02 0.801E-06 0.161E+02 0.661E+02 0.476E-12 -.185E+02 -.702E+01 0.169E-20 0.246E+01 -.743E-03 -.439E-07 -.842E-04 0.591E+02 -.801E-06 -.161E+02 -.661E+02 -.673E-12 0.185E+02 0.702E+01 -.169E-20 -.246E+01 0.743E-03 0.439E-07 0.842E-04 0.133E+02 0.383E-06 -.794E+02 -.138E+02 0.133E-11 0.876E+02 0.434E+00 0.000E+00 -.810E+01 -.824E-04 -.607E-07 -.250E-03 -.133E+02 -.383E-06 0.794E+02 0.138E+02 0.540E-13 -.876E+02 -.434E+00 0.000E+00 0.810E+01 0.824E-04 0.607E-07 0.250E-03 ----------------------------------------------------------------------------------------------- -.727E-10 -.213E-09 -.578E-09 0.432E-12 0.672E-13 0.171E-12 0.705E-14 -.888E-15 -.178E-13 0.718E-11 0.350E-10 0.242E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37634 0.00000 3.88909 -0.005801 0.000000 0.007337 5.49755 0.00000 5.44802 0.005801 0.000000 -0.007337 2.97745 0.00000 8.78621 0.001164 0.000000 0.002716 15.89644 0.00000 0.55089 -0.001164 0.000000 -0.002716 22.86372 4.95014 7.82646 -0.001805 -0.002994 -0.003748 15.74391 4.95014 1.41110 0.001805 -0.002994 0.003748 5.87704 3.04894 1.46087 0.001805 0.002994 0.003748 12.99685 3.04894 7.87624 -0.001805 0.002994 -0.003748 9.43694 0.00000 4.66855 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50351 3.99954 4.69344 -0.000000 0.000000 0.000000 14.37038 3.99954 4.64367 -0.000000 0.000000 0.000000 19.55396 4.00435 2.20965 -0.009450 0.005945 0.005347 19.05367 4.00435 7.02791 0.009450 0.005945 -0.005347 9.18679 3.99474 7.07769 0.009450 -0.005945 -0.005347 9.68709 3.99474 2.25942 -0.009450 -0.005945 0.005347 21.18945 5.28209 4.77119 0.030193 0.016383 -0.006145 17.41818 5.28209 4.46637 -0.030193 0.016383 0.006145 7.55131 2.71699 4.51614 -0.030193 -0.016383 0.006145 11.32258 2.71699 4.82097 0.030193 -0.016383 -0.006145 16.94134 2.72880 9.23193 -0.009514 -0.004369 0.000509 21.66629 2.72880 0.00563 0.009514 -0.004369 -0.000509 11.79942 5.27029 0.05540 0.009514 0.004369 -0.000509 7.07446 5.27029 9.28170 -0.009514 0.004369 0.000509 3.85124 0.00000 2.56624 -0.004627 0.000000 0.008657 15.02264 0.00000 6.77087 0.004627 0.000000 -0.008657 2.23383 0.00000 5.74394 -0.006931 0.000000 0.007665 16.64006 0.00000 3.59317 0.006931 0.000000 -0.007665 23.23064 6.21428 1.15887 0.007858 0.005882 0.005959 15.37699 6.21428 8.07869 -0.007858 0.005882 -0.005959 5.51012 1.78480 8.12847 -0.007858 -0.005882 -0.005959 13.36377 1.78480 1.20864 0.007858 -0.005882 0.005959 20.33486 3.85101 8.58762 0.000427 -0.015514 0.008785 18.27277 3.85101 0.64993 -0.000427 -0.015514 -0.008785 8.40589 4.14807 0.69971 -0.000427 0.015514 -0.008785 10.46799 4.14807 8.63740 0.000427 0.015514 0.008785 20.77645 4.15584 3.90238 -0.024459 -0.014089 -0.011674 17.83118 4.15584 5.33517 0.024459 -0.014089 0.011674 7.96430 3.84324 5.38495 0.024459 0.014089 0.011674 10.90958 3.84324 3.95216 -0.024459 0.014089 -0.011674 20.61218 5.12267 6.11768 -0.018975 -0.005806 0.016248 17.99545 5.12267 3.11987 0.018975 -0.005806 -0.016248 8.12858 2.87641 3.16965 0.018975 0.005806 -0.016248 10.74531 2.87641 6.16746 -0.018975 0.005806 0.016248 20.74772 6.58072 4.15676 -0.016567 0.014009 -0.014056 17.85991 6.58072 5.08080 0.016567 0.014009 0.014056 7.99304 1.41836 5.13058 0.016567 -0.014009 0.014056 10.88085 1.41836 4.20653 -0.016567 -0.014009 -0.014056 20.29159 1.43582 8.86948 0.002494 0.020733 0.004515 18.31604 1.43582 0.36808 -0.002494 0.020733 -0.004515 8.44916 6.56326 0.41785 -0.002494 -0.020733 -0.004515 10.42472 6.56326 8.91926 0.002494 -0.020733 0.004515 21.13669 2.92764 1.38995 0.006283 -0.010769 -0.020687 17.47094 2.92764 7.84761 -0.006283 -0.010769 0.020687 7.60406 5.07145 7.89738 -0.006283 0.010769 0.020687 11.26982 5.07145 1.43973 0.006283 0.010769 -0.020687 22.67552 5.35368 4.86939 0.029257 -0.006944 0.009033 15.93211 5.35368 4.36817 -0.029257 -0.006944 -0.009033 6.06524 2.64540 4.41794 -0.029257 0.006944 -0.009033 12.80865 2.64540 4.91917 0.029257 0.006944 0.009033 3.40358 2.68438 0.12057 -0.028624 0.001890 -0.003821 15.47030 2.68438 9.21654 0.028624 0.001890 0.003821 25.33717 5.31470 9.16676 0.028624 -0.001890 0.003821 13.27046 5.31470 0.07079 -0.028624 -0.001890 -0.003821 0.69402 0.00000 1.96370 -0.007627 0.000000 0.012485 18.17987 0.00000 7.37340 0.007627 0.000000 -0.012485 9.97243 0.00000 6.62407 -0.003731 0.000000 -0.005074 8.90145 0.00000 2.71303 0.003731 0.000000 0.005074 3.60859 2.74717 6.08328 -0.006541 -0.015581 0.000038 15.26530 2.74717 3.25383 0.006541 -0.015581 -0.000038 25.13217 5.25192 3.20405 0.006541 0.015581 -0.000038 13.47546 5.25192 6.03350 -0.006541 0.015581 0.000038 20.25726 5.81992 1.52686 -0.000672 0.007292 -0.015386 18.35037 5.81992 7.71069 0.000672 0.007292 0.015386 8.48350 2.17917 7.76047 0.000672 -0.007292 0.015386 10.39039 2.17917 1.57664 -0.000672 -0.007292 -0.015386 19.74843 2.26760 6.12293 -0.011947 0.005627 -0.007974 18.85920 2.26760 3.11462 0.011947 0.005627 0.007974 8.99233 5.73148 3.16440 0.011947 -0.005627 0.007974 9.88155 5.73148 6.17271 -0.011947 -0.005627 -0.007974 3.59087 2.98623 3.17440 -0.010186 0.004168 -0.005034 15.28301 2.98623 6.16271 0.010186 0.004168 0.005034 25.14989 5.01285 6.11293 0.010186 -0.004168 0.005034 13.45774 5.01285 3.12463 -0.010186 -0.004168 -0.005034 12.25045 0.00000 7.87924 -0.009399 0.000000 0.000705 6.62343 0.00000 1.45786 0.009399 0.000000 -0.000705 1.65785 0.00000 2.16136 -0.009885 0.000000 0.001577 17.21604 0.00000 7.17575 0.009885 0.000000 -0.001577 0.24106 0.00000 2.82343 -0.001486 0.000000 -0.008909 18.63282 0.00000 6.51368 0.001486 0.000000 0.008909 10.89248 0.00000 7.01471 0.014553 0.000000 0.004708 7.98141 0.00000 2.32240 -0.014553 0.000000 -0.004708 9.38484 0.00000 7.39781 -0.003938 0.000000 0.011383 9.48904 0.00000 1.93930 0.003938 0.000000 -0.011383 4.23608 2.44567 6.80990 0.002565 0.000607 0.006589 14.63780 2.44567 2.52721 -0.002565 0.000607 -0.006589 24.50467 5.55341 2.47743 -0.002565 -0.000607 -0.006589 14.10296 5.55341 6.76012 0.002565 -0.000607 0.006589 3.08258 1.93842 5.84881 0.010884 0.017148 0.004173 15.79131 1.93842 3.48829 -0.010884 0.017148 -0.004173 25.65818 6.06066 3.43852 -0.010884 -0.017148 -0.004173 12.94945 6.06066 5.79904 0.010884 -0.017148 0.004173 21.14278 5.77611 1.08851 -0.007983 -0.001342 0.012443 17.46485 5.77611 8.14904 0.007983 -0.001342 -0.012443 7.59798 2.22297 8.19882 0.007983 0.001342 -0.012443 11.27591 2.22297 1.13829 -0.007983 0.001342 0.012443 20.45093 6.27038 2.38523 0.007566 -0.003653 0.004332 18.15670 6.27038 6.85233 -0.007566 -0.003653 -0.004332 8.28983 1.72870 6.90211 -0.007566 0.003653 -0.004332 10.58406 1.72870 2.43500 0.007566 0.003653 0.004332 20.32583 2.35992 5.34066 -0.002076 0.012594 -0.010283 18.28181 2.35992 3.89689 0.002076 0.012594 0.010283 8.41493 5.63916 3.94667 0.002076 -0.012594 0.010283 10.45895 5.63916 5.39044 -0.002076 -0.012594 -0.010283 20.21713 1.69198 6.76366 0.021394 -0.011197 -0.005360 18.39050 1.69198 2.47390 -0.021394 -0.011197 0.005360 8.52362 6.30710 2.52367 -0.021394 0.011197 0.005360 10.35026 6.30710 6.81344 0.021394 0.011197 -0.005360 3.67060 2.00219 3.10229 0.003021 -0.001535 0.000188 15.20329 2.00219 6.23481 -0.003021 -0.001535 -0.000188 25.07016 5.99689 6.18504 -0.003021 0.001535 -0.000188 13.53747 5.99689 3.05252 0.003021 0.001535 0.000188 22.48753 3.19282 2.58940 0.013179 -0.001362 0.008815 16.12010 3.19282 6.64815 -0.013179 -0.001362 -0.008815 6.25323 4.80626 6.69793 -0.013179 0.001362 -0.008815 12.62065 4.80626 2.63918 0.013179 0.001362 0.008815 13.19782 0.00000 7.57979 0.006236 0.000000 0.001022 5.67606 0.00000 1.75732 -0.006236 0.000000 -0.001022 12.22563 0.00000 8.86060 0.006154 0.000000 0.000861 6.64826 0.00000 0.47651 -0.006154 0.000000 -0.000861 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2284492814 eV energy without entropy= -689.2284492814 energy(sigma->0) = -689.22844928 d Force = 0.5832874E-03[ 0.491E-03, 0.676E-03] d Energy = 0.6512438E-03-0.680E-04 d Force =-0.8404895E+00[-0.841E+00,-0.840E+00] d Ewald =-0.5907594E+00-0.250E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1180315E-02 (-0.6807758E-01) number of electron 559.9999969 magnetization augmentation part 35.1126558 magnetization free energy = -0.676533029167E+03 energy without entropy= -0.676533029167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1363434E-02 (-0.1501049E-02) number of electron 559.9999969 magnetization augmentation part 35.1151033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9622 0.9622 free energy = -0.676534392601E+03 energy without entropy= -0.676534392601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5200373E-04 (-0.2890876E-04) number of electron 559.9999969 magnetization augmentation part 35.1151054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5191 1.0263 2.0119 free energy = -0.676534340597E+03 energy without entropy= -0.676534340597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8695999E-05 (-0.2313933E-04) number of electron 559.9999969 magnetization augmentation part 35.1147355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 2.2702 0.9634 0.8680 free energy = -0.676534349293E+03 energy without entropy= -0.676534349293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1684391E-05 (-0.3442438E-05) number of electron 559.9999969 magnetization augmentation part 35.1147355 magnetization free energy = -0.676534350978E+03 energy without entropy= -0.676534350978E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2827 2 -35.2827 3 -34.8943 4 -34.8943 5 -34.8042 6 -34.8042 7 -34.8042 8 -34.8042 9 -38.9052 10 -38.9228 11 -38.8399 12 -38.8399 13 -38.8326 14 -38.8326 15 -38.8326 16 -38.8326 17 -95.0252 18 -95.0252 19 -95.0252 20 -95.0252 21 -94.6802 22 -94.6802 23 -94.6802 24 -94.6802 25 -93.7622 26 -93.7622 27 -93.2427 28 -93.2427 29 -93.0995 30 -93.0995 31 -93.0995 32 -93.0995 33 -74.2651 34 -74.2651 35 -74.2651 36 -74.2651 37 -74.5567 38 -74.5567 39 -74.5567 40 -74.5567 41 -74.5037 42 -74.5037 43 -74.5037 44 -74.5037 45 -74.7112 46 -74.7112 47 -74.7112 48 -74.7112 49 -74.3795 50 -74.3795 51 -74.3795 52 -74.3795 53 -74.3561 54 -74.3561 55 -74.3561 56 -74.3561 57 -74.5975 58 -74.5975 59 -74.5975 60 -74.5975 61 -74.0141 62 -74.0141 63 -74.0141 64 -74.0141 65 -75.0213 66 -75.0213 67 -74.7051 68 -74.7051 69 -74.9478 70 -74.9478 71 -74.9478 72 -74.9478 73 -74.6881 74 -74.6881 75 -74.6881 76 -74.6881 77 -75.2884 78 -75.2884 79 -75.2884 80 -75.2884 81 -74.9326 82 -74.9326 83 -74.9326 84 -74.9326 85 -74.9438 86 -74.9438 87 -38.5221 88 -38.5221 89 -38.9527 90 -38.9527 91 -37.8503 92 -37.8503 93 -38.7876 94 -38.7876 95 -38.0843 96 -38.0843 97 -38.0843 98 -38.0843 99 -38.4057 100 -38.4057 101 -38.4057 102 -38.4057 103 -38.0772 104 -38.0772 105 -38.0772 106 -38.0772 107 -38.3135 108 -38.3135 109 -38.3135 110 -38.3135 111 -38.9555 112 -38.9555 113 -38.9555 114 -38.9555 115 -38.8292 116 -38.8292 117 -38.8292 118 -38.8292 119 -38.4305 120 -38.4305 121 -38.4305 122 -38.4305 123 -38.2209 124 -38.2209 125 -38.2209 126 -38.2209 127 -38.4286 128 -38.4286 129 -38.5960 130 -38.5960 E-fermi : -0.0544 XC(G=0): -8.6643 alpha+bet : -7.9132 Fermi energy: -0.0543985257 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0063 2.00000 2 -28.0063 2.00000 3 -27.6380 2.00000 4 -27.6379 2.00000 5 -27.5425 2.00000 6 -27.5425 2.00000 7 -27.5361 2.00000 8 -27.5360 2.00000 9 -23.4892 2.00000 10 -23.4797 2.00000 11 -23.4194 2.00000 12 -23.4161 2.00000 13 -23.0997 2.00000 14 -23.0941 2.00000 15 -23.0408 2.00000 16 -23.0359 2.00000 17 -20.0469 2.00000 18 -20.0208 2.00000 19 -19.9676 2.00000 20 -19.9363 2.00000 21 -19.7971 2.00000 22 -19.7766 2.00000 23 -19.7352 2.00000 24 -19.7318 2.00000 25 -19.6960 2.00000 26 -19.6699 2.00000 27 -19.6276 2.00000 28 -19.6242 2.00000 29 -19.5644 2.00000 30 -19.5571 2.00000 31 -19.5478 2.00000 32 -19.5376 2.00000 33 -19.5354 2.00000 34 -19.4982 2.00000 35 -19.4961 2.00000 36 -19.4877 2.00000 37 -19.3180 2.00000 38 -19.2863 2.00000 39 -19.2436 2.00000 40 -19.2373 2.00000 41 -19.2367 2.00000 42 -19.2264 2.00000 43 -19.1957 2.00000 44 -19.1952 2.00000 45 -19.1940 2.00000 46 -19.1784 2.00000 47 -19.1235 2.00000 48 -19.1195 2.00000 49 -19.0923 2.00000 50 -19.0594 2.00000 51 -18.9511 2.00000 52 -18.9125 2.00000 53 -18.9093 2.00000 54 -18.9019 2.00000 55 -18.8663 2.00000 56 -18.8488 2.00000 57 -18.8480 2.00000 58 -18.8450 2.00000 59 -18.8008 2.00000 60 -18.7828 2.00000 61 -18.7459 2.00000 62 -18.7245 2.00000 63 -13.4393 2.00000 64 -13.4378 2.00000 65 -12.8817 2.00000 66 -12.8754 2.00000 67 -12.8349 2.00000 68 -12.8312 2.00000 69 -12.7379 2.00000 70 -12.7354 2.00000 71 -11.5187 2.00000 72 -11.5186 2.00000 73 -11.5110 2.00000 74 -11.5087 2.00000 75 -11.4797 2.00000 76 -11.4796 2.00000 77 -11.1788 2.00000 78 -11.1737 2.00000 79 -11.1521 2.00000 80 -11.1469 2.00000 81 -11.1458 2.00000 82 -11.1418 2.00000 83 -11.1216 2.00000 84 -11.1180 2.00000 85 -11.0923 2.00000 86 -11.0888 2.00000 87 -11.0639 2.00000 88 -11.0599 2.00000 89 -11.0396 2.00000 90 -11.0354 2.00000 91 -11.0336 2.00000 92 -11.0334 2.00000 93 -11.0238 2.00000 94 -11.0218 2.00000 95 -9.4930 2.00000 96 -9.3142 2.00000 97 -9.2823 2.00000 98 -9.1067 2.00000 99 -9.0538 2.00000 100 -8.8124 2.00000 101 -8.8074 2.00000 102 -8.6613 2.00000 103 -8.1146 2.00000 104 -7.9706 2.00000 105 -7.8614 2.00000 106 -7.7246 2.00000 107 -7.7004 2.00000 108 -7.6927 2.00000 109 -7.6649 2.00000 110 -7.6323 2.00000 111 -7.5880 2.00000 112 -7.5247 2.00000 113 -7.4740 2.00000 114 -7.4603 2.00000 115 -7.4474 2.00000 116 -7.4370 2.00000 117 -7.4059 2.00000 118 -7.3378 2.00000 119 -7.3339 2.00000 120 -7.3011 2.00000 121 -7.2548 2.00000 122 -7.1875 2.00000 123 -7.1663 2.00000 124 -7.0702 2.00000 125 -7.0303 2.00000 126 -6.9757 2.00000 127 -6.9680 2.00000 128 -6.8513 2.00000 129 -6.7938 2.00000 130 -6.7392 2.00000 131 -6.6518 2.00000 132 -6.6487 2.00000 133 -6.6410 2.00000 134 -6.5958 2.00000 135 -6.5679 2.00000 136 -6.5309 2.00000 137 -6.3775 2.00000 138 -6.3733 2.00000 139 -6.3263 2.00000 140 -6.2425 2.00000 141 -6.2170 2.00000 142 -6.1890 2.00000 143 -6.0977 2.00000 144 -6.0876 2.00000 145 -5.9336 2.00000 146 -5.9325 2.00000 147 -5.7463 2.00000 148 -5.7035 2.00000 149 -5.3641 2.00000 150 -5.3254 2.00000 151 -5.1879 2.00000 152 -5.1670 2.00000 153 -4.9526 2.00000 154 -4.8744 2.00000 155 -4.8690 2.00000 156 -4.8478 2.00000 157 -4.7752 2.00000 158 -4.7038 2.00000 159 -4.6713 2.00000 160 -4.6054 2.00000 161 -4.6011 2.00000 162 -4.5641 2.00000 163 -4.4532 2.00000 164 -4.4481 2.00000 165 -4.3426 2.00000 166 -4.3092 2.00000 167 -4.1482 2.00000 168 -4.1337 2.00000 169 -3.8384 2.00000 170 -3.7591 2.00000 171 -3.7453 2.00000 172 -3.7205 2.00000 173 -3.6558 2.00000 174 -3.6139 2.00000 175 -3.5456 2.00000 176 -3.4989 2.00000 177 -3.4907 2.00000 178 -3.4515 2.00000 179 -3.4278 2.00000 180 -3.3648 2.00000 181 -3.2718 2.00000 182 -3.2701 2.00000 183 -3.2377 2.00000 184 -3.2270 2.00000 185 -3.2203 2.00000 186 -3.1967 2.00000 187 -3.1849 2.00000 188 -3.1504 2.00000 189 -3.1281 2.00000 190 -3.0991 2.00000 191 -3.0792 2.00000 192 -2.9994 2.00000 193 -2.9859 2.00000 194 -2.9831 2.00000 195 -2.9083 2.00000 196 -2.8661 2.00000 197 -2.8346 2.00000 198 -2.8248 2.00000 199 -2.8191 2.00000 200 -2.7553 2.00000 201 -2.7448 2.00000 202 -2.6952 2.00000 203 -2.5773 2.00000 204 -2.5607 2.00000 205 -2.5513 2.00000 206 -2.5184 2.00000 207 -2.5152 2.00000 208 -2.4968 2.00000 209 -2.3991 2.00000 210 -2.3766 2.00000 211 -2.3320 2.00000 212 -2.3144 2.00000 213 -2.2712 2.00000 214 -2.2472 2.00000 215 -2.2368 2.00000 216 -2.2350 2.00000 217 -2.1571 2.00000 218 -2.1307 2.00000 219 -2.0857 2.00000 220 -2.0210 2.00000 221 -1.9605 2.00000 222 -1.9576 2.00000 223 -1.9101 2.00000 224 -1.7748 2.00000 225 -1.7724 2.00000 226 -1.7515 2.00000 227 -1.7417 2.00000 228 -1.7055 2.00000 229 -1.5968 2.00000 230 -1.5846 2.00000 231 -1.5579 2.00000 232 -1.5490 2.00000 233 -1.5108 2.00000 234 -1.5001 2.00000 235 -1.4154 2.00000 236 -1.3932 2.00000 237 -1.3422 2.00000 238 -1.2862 2.00000 239 -1.2766 2.00000 240 -1.2387 2.00000 241 -1.2213 2.00000 242 -1.2024 2.00000 243 -1.2023 2.00000 244 -1.1991 2.00000 245 -1.1511 2.00000 246 -1.1076 2.00000 247 -1.1034 2.00000 248 -1.0808 2.00000 249 -1.0709 2.00000 250 -1.0610 2.00000 251 -1.0496 2.00000 252 -0.9839 2.00000 253 -0.9819 2.00000 254 -0.9650 2.00000 255 -0.9456 2.00000 256 -0.9320 2.00000 257 -0.9186 2.00000 258 -0.8931 2.00000 259 -0.8820 2.00000 260 -0.8714 2.00000 261 -0.8586 2.00000 262 -0.8575 2.00000 263 -0.8454 2.00000 264 -0.8281 2.00000 265 -0.8194 2.00000 266 -0.8131 2.00000 267 -0.7517 2.00000 268 -0.7274 2.00000 269 -0.7201 2.00000 270 -0.7057 2.00000 271 -0.6668 2.00000 272 -0.6600 2.00000 273 -0.6531 2.00000 274 -0.6467 2.00000 275 -0.5755 2.00000 276 -0.5576 2.00000 277 -0.5369 2.00000 278 -0.5307 2.00000 279 -0.3690 2.00000 280 -0.3516 2.00000 281 4.6487 0.00000 282 5.7758 0.00000 283 5.9953 0.00000 284 6.2839 0.00000 285 6.3895 0.00000 286 6.5924 0.00000 287 6.6194 0.00000 288 6.7150 0.00000 289 6.8820 0.00000 290 6.9221 0.00000 291 7.0840 0.00000 292 7.1405 0.00000 293 7.1448 0.00000 294 7.2165 0.00000 295 7.3176 0.00000 296 7.3189 0.00000 297 7.3783 0.00000 298 7.3943 0.00000 299 7.6260 0.00000 300 7.6674 0.00000 301 7.6687 0.00000 302 7.6989 0.00000 303 7.7696 0.00000 304 7.7792 0.00000 305 7.7888 0.00000 306 7.8134 0.00000 307 7.8288 0.00000 308 7.8970 0.00000 309 7.9370 0.00000 310 7.9809 0.00000 311 8.0143 0.00000 312 8.0160 0.00000 313 8.0237 0.00000 314 8.0803 0.00000 315 8.1317 0.00000 316 8.1470 0.00000 317 8.1499 0.00000 318 8.1714 0.00000 319 8.2124 0.00000 320 8.2648 0.00000 321 8.2718 0.00000 322 8.2836 0.00000 323 8.3358 0.00000 324 8.4244 0.00000 325 8.4255 0.00000 326 8.4322 0.00000 327 8.4730 0.00000 328 8.4954 0.00000 329 8.5257 0.00000 330 8.6105 0.00000 331 8.6663 0.00000 332 8.6752 0.00000 333 8.6763 0.00000 334 8.6980 0.00000 335 8.7510 0.00000 336 8.7655 0.00000 337 8.7926 0.00000 338 8.8034 0.00000 339 8.9294 0.00000 340 8.9364 0.00000 341 8.9368 0.00000 342 8.9560 0.00000 343 8.9866 0.00000 344 9.0004 0.00000 345 9.0359 0.00000 346 9.0569 0.00000 347 9.1183 0.00000 348 9.1537 0.00000 349 9.1752 0.00000 350 9.1988 0.00000 351 9.2323 0.00000 352 9.2662 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0063 2.00000 2 -28.0063 2.00000 3 -27.6379 2.00000 4 -27.6379 2.00000 5 -27.5425 2.00000 6 -27.5425 2.00000 7 -27.5361 2.00000 8 -27.5361 2.00000 9 -23.4885 2.00000 10 -23.4805 2.00000 11 -23.4202 2.00000 12 -23.4153 2.00000 13 -23.1002 2.00000 14 -23.0936 2.00000 15 -23.0402 2.00000 16 -23.0365 2.00000 17 -20.0466 2.00000 18 -20.0212 2.00000 19 -19.9672 2.00000 20 -19.9369 2.00000 21 -19.7955 2.00000 22 -19.7761 2.00000 23 -19.7351 2.00000 24 -19.7339 2.00000 25 -19.6960 2.00000 26 -19.6683 2.00000 27 -19.6274 2.00000 28 -19.6270 2.00000 29 -19.5626 2.00000 30 -19.5590 2.00000 31 -19.5520 2.00000 32 -19.5370 2.00000 33 -19.5308 2.00000 34 -19.4993 2.00000 35 -19.4923 2.00000 36 -19.4902 2.00000 37 -19.3152 2.00000 38 -19.2888 2.00000 39 -19.2462 2.00000 40 -19.2392 2.00000 41 -19.2312 2.00000 42 -19.2300 2.00000 43 -19.1994 2.00000 44 -19.1962 2.00000 45 -19.1892 2.00000 46 -19.1767 2.00000 47 -19.1262 2.00000 48 -19.1178 2.00000 49 -19.0854 2.00000 50 -19.0650 2.00000 51 -18.9508 2.00000 52 -18.9125 2.00000 53 -18.9100 2.00000 54 -18.9022 2.00000 55 -18.8668 2.00000 56 -18.8480 2.00000 57 -18.8471 2.00000 58 -18.8453 2.00000 59 -18.8008 2.00000 60 -18.7828 2.00000 61 -18.7461 2.00000 62 -18.7245 2.00000 63 -13.4386 2.00000 64 -13.4385 2.00000 65 -12.8791 2.00000 66 -12.8783 2.00000 67 -12.8333 2.00000 68 -12.8328 2.00000 69 -12.7367 2.00000 70 -12.7362 2.00000 71 -11.5190 2.00000 72 -11.5186 2.00000 73 -11.5103 2.00000 74 -11.5094 2.00000 75 -11.4797 2.00000 76 -11.4796 2.00000 77 -11.1766 2.00000 78 -11.1765 2.00000 79 -11.1522 2.00000 80 -11.1520 2.00000 81 -11.1405 2.00000 82 -11.1404 2.00000 83 -11.1211 2.00000 84 -11.1208 2.00000 85 -11.0901 2.00000 86 -11.0901 2.00000 87 -11.0619 2.00000 88 -11.0618 2.00000 89 -11.0380 2.00000 90 -11.0376 2.00000 91 -11.0337 2.00000 92 -11.0335 2.00000 93 -11.0227 2.00000 94 -11.0227 2.00000 95 -9.4840 2.00000 96 -9.3348 2.00000 97 -9.2699 2.00000 98 -9.1353 2.00000 99 -9.0010 2.00000 100 -8.8637 2.00000 101 -8.7803 2.00000 102 -8.6640 2.00000 103 -8.1003 2.00000 104 -7.9949 2.00000 105 -7.8634 2.00000 106 -7.7132 2.00000 107 -7.7015 2.00000 108 -7.6914 2.00000 109 -7.6542 2.00000 110 -7.6467 2.00000 111 -7.5599 2.00000 112 -7.5482 2.00000 113 -7.4906 2.00000 114 -7.4442 2.00000 115 -7.4319 2.00000 116 -7.4317 2.00000 117 -7.3766 2.00000 118 -7.3687 2.00000 119 -7.3228 2.00000 120 -7.3135 2.00000 121 -7.2436 2.00000 122 -7.1826 2.00000 123 -7.1594 2.00000 124 -7.0927 2.00000 125 -7.0192 2.00000 126 -6.9899 2.00000 127 -6.9767 2.00000 128 -6.9361 2.00000 129 -6.7437 2.00000 130 -6.7146 2.00000 131 -6.6764 2.00000 132 -6.6470 2.00000 133 -6.6156 2.00000 134 -6.5716 2.00000 135 -6.5640 2.00000 136 -6.5282 2.00000 137 -6.4220 2.00000 138 -6.3483 2.00000 139 -6.3362 2.00000 140 -6.2343 2.00000 141 -6.2281 2.00000 142 -6.1904 2.00000 143 -6.0924 2.00000 144 -6.0899 2.00000 145 -5.9416 2.00000 146 -5.9229 2.00000 147 -5.7370 2.00000 148 -5.7128 2.00000 149 -5.3532 2.00000 150 -5.3324 2.00000 151 -5.2108 2.00000 152 -5.1633 2.00000 153 -4.9227 2.00000 154 -4.9063 2.00000 155 -4.8473 2.00000 156 -4.8099 2.00000 157 -4.7674 2.00000 158 -4.7409 2.00000 159 -4.6333 2.00000 160 -4.6213 2.00000 161 -4.6000 2.00000 162 -4.5891 2.00000 163 -4.4518 2.00000 164 -4.4421 2.00000 165 -4.3374 2.00000 166 -4.3337 2.00000 167 -4.1570 2.00000 168 -4.1286 2.00000 169 -3.8488 2.00000 170 -3.7727 2.00000 171 -3.7263 2.00000 172 -3.7159 2.00000 173 -3.6478 2.00000 174 -3.6211 2.00000 175 -3.5625 2.00000 176 -3.5276 2.00000 177 -3.4675 2.00000 178 -3.4590 2.00000 179 -3.4195 2.00000 180 -3.3839 2.00000 181 -3.2731 2.00000 182 -3.2456 2.00000 183 -3.2337 2.00000 184 -3.2202 2.00000 185 -3.1998 2.00000 186 -3.1832 2.00000 187 -3.1722 2.00000 188 -3.1691 2.00000 189 -3.1372 2.00000 190 -3.0976 2.00000 191 -3.0801 2.00000 192 -2.9987 2.00000 193 -2.9908 2.00000 194 -2.9628 2.00000 195 -2.9282 2.00000 196 -2.8857 2.00000 197 -2.8735 2.00000 198 -2.8205 2.00000 199 -2.7928 2.00000 200 -2.7361 2.00000 201 -2.7185 2.00000 202 -2.7071 2.00000 203 -2.5664 2.00000 204 -2.5551 2.00000 205 -2.5410 2.00000 206 -2.5262 2.00000 207 -2.5186 2.00000 208 -2.5031 2.00000 209 -2.4105 2.00000 210 -2.3720 2.00000 211 -2.3197 2.00000 212 -2.3185 2.00000 213 -2.2743 2.00000 214 -2.2597 2.00000 215 -2.2192 2.00000 216 -2.2159 2.00000 217 -2.1614 2.00000 218 -2.1400 2.00000 219 -2.1226 2.00000 220 -2.0064 2.00000 221 -1.9690 2.00000 222 -1.9527 2.00000 223 -1.8998 2.00000 224 -1.7850 2.00000 225 -1.7804 2.00000 226 -1.7459 2.00000 227 -1.7318 2.00000 228 -1.7216 2.00000 229 -1.5935 2.00000 230 -1.5905 2.00000 231 -1.5431 2.00000 232 -1.5384 2.00000 233 -1.5237 2.00000 234 -1.4699 2.00000 235 -1.4165 2.00000 236 -1.4072 2.00000 237 -1.3419 2.00000 238 -1.2943 2.00000 239 -1.2821 2.00000 240 -1.2302 2.00000 241 -1.2301 2.00000 242 -1.2056 2.00000 243 -1.1946 2.00000 244 -1.1780 2.00000 245 -1.1527 2.00000 246 -1.1218 2.00000 247 -1.1046 2.00000 248 -1.1035 2.00000 249 -1.0684 2.00000 250 -1.0411 2.00000 251 -1.0279 2.00000 252 -1.0188 2.00000 253 -0.9928 2.00000 254 -0.9695 2.00000 255 -0.9453 2.00000 256 -0.9292 2.00000 257 -0.9232 2.00000 258 -0.9027 2.00000 259 -0.8971 2.00000 260 -0.8744 2.00000 261 -0.8703 2.00000 262 -0.8260 2.00000 263 -0.8234 2.00000 264 -0.8078 2.00000 265 -0.7974 2.00000 266 -0.7868 2.00000 267 -0.7744 2.00000 268 -0.7340 2.00000 269 -0.7281 2.00000 270 -0.7212 2.00000 271 -0.6820 2.00000 272 -0.6571 2.00000 273 -0.6570 2.00000 274 -0.6490 2.00000 275 -0.5782 2.00000 276 -0.5672 2.00000 277 -0.5620 2.00000 278 -0.4741 2.00000 279 -0.3780 2.00000 280 -0.3649 2.00000 281 4.9948 0.00000 282 5.1762 0.00000 283 6.0991 0.00000 284 6.1780 0.00000 285 6.4138 0.00000 286 6.5869 0.00000 287 6.6378 0.00000 288 6.7870 0.00000 289 6.9318 0.00000 290 7.0521 0.00000 291 7.1044 0.00000 292 7.2003 0.00000 293 7.2774 0.00000 294 7.2866 0.00000 295 7.3141 0.00000 296 7.3675 0.00000 297 7.3871 0.00000 298 7.4869 0.00000 299 7.5583 0.00000 300 7.5665 0.00000 301 7.6240 0.00000 302 7.6385 0.00000 303 7.7126 0.00000 304 7.7606 0.00000 305 7.7749 0.00000 306 7.8073 0.00000 307 7.8842 0.00000 308 7.9110 0.00000 309 7.9117 0.00000 310 7.9500 0.00000 311 7.9700 0.00000 312 7.9993 0.00000 313 8.0284 0.00000 314 8.0466 0.00000 315 8.0930 0.00000 316 8.0959 0.00000 317 8.1397 0.00000 318 8.1951 0.00000 319 8.2157 0.00000 320 8.2469 0.00000 321 8.3045 0.00000 322 8.3053 0.00000 323 8.3509 0.00000 324 8.3975 0.00000 325 8.4432 0.00000 326 8.4552 0.00000 327 8.4823 0.00000 328 8.4852 0.00000 329 8.5203 0.00000 330 8.5417 0.00000 331 8.5839 0.00000 332 8.6417 0.00000 333 8.6556 0.00000 334 8.7219 0.00000 335 8.7249 0.00000 336 8.8061 0.00000 337 8.8062 0.00000 338 8.8428 0.00000 339 8.8744 0.00000 340 8.9416 0.00000 341 8.9589 0.00000 342 8.9766 0.00000 343 8.9794 0.00000 344 9.0108 0.00000 345 9.0265 0.00000 346 9.0354 0.00000 347 9.1349 0.00000 348 9.1753 0.00000 349 9.1937 0.00000 350 9.2067 0.00000 351 9.2243 0.00000 352 9.2537 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0063 2.00000 2 -28.0063 2.00000 3 -27.6379 2.00000 4 -27.6379 2.00000 5 -27.5425 2.00000 6 -27.5425 2.00000 7 -27.5361 2.00000 8 -27.5360 2.00000 9 -23.4877 2.00000 10 -23.4813 2.00000 11 -23.4211 2.00000 12 -23.4145 2.00000 13 -23.1008 2.00000 14 -23.0931 2.00000 15 -23.0397 2.00000 16 -23.0371 2.00000 17 -20.0473 2.00000 18 -20.0204 2.00000 19 -19.9673 2.00000 20 -19.9367 2.00000 21 -19.7940 2.00000 22 -19.7762 2.00000 23 -19.7369 2.00000 24 -19.7338 2.00000 25 -19.6964 2.00000 26 -19.6668 2.00000 27 -19.6290 2.00000 28 -19.6279 2.00000 29 -19.5604 2.00000 30 -19.5587 2.00000 31 -19.5579 2.00000 32 -19.5365 2.00000 33 -19.5259 2.00000 34 -19.5019 2.00000 35 -19.4928 2.00000 36 -19.4885 2.00000 37 -19.3114 2.00000 38 -19.2912 2.00000 39 -19.2505 2.00000 40 -19.2409 2.00000 41 -19.2326 2.00000 42 -19.2261 2.00000 43 -19.2024 2.00000 44 -19.1946 2.00000 45 -19.1865 2.00000 46 -19.1768 2.00000 47 -19.1317 2.00000 48 -19.1094 2.00000 49 -19.0810 2.00000 50 -19.0718 2.00000 51 -18.9510 2.00000 52 -18.9116 2.00000 53 -18.9104 2.00000 54 -18.9032 2.00000 55 -18.8673 2.00000 56 -18.8470 2.00000 57 -18.8465 2.00000 58 -18.8460 2.00000 59 -18.8008 2.00000 60 -18.7828 2.00000 61 -18.7463 2.00000 62 -18.7246 2.00000 63 -13.4393 2.00000 64 -13.4378 2.00000 65 -12.8816 2.00000 66 -12.8759 2.00000 67 -12.8342 2.00000 68 -12.8315 2.00000 69 -12.7382 2.00000 70 -12.7348 2.00000 71 -11.5194 2.00000 72 -11.5184 2.00000 73 -11.5101 2.00000 74 -11.5095 2.00000 75 -11.4798 2.00000 76 -11.4795 2.00000 77 -11.1786 2.00000 78 -11.1739 2.00000 79 -11.1517 2.00000 80 -11.1479 2.00000 81 -11.1465 2.00000 82 -11.1412 2.00000 83 -11.1224 2.00000 84 -11.1174 2.00000 85 -11.0919 2.00000 86 -11.0898 2.00000 87 -11.0641 2.00000 88 -11.0595 2.00000 89 -11.0401 2.00000 90 -11.0348 2.00000 91 -11.0344 2.00000 92 -11.0329 2.00000 93 -11.0238 2.00000 94 -11.0219 2.00000 95 -9.4918 2.00000 96 -9.3093 2.00000 97 -9.2741 2.00000 98 -9.1217 2.00000 99 -9.0259 2.00000 100 -8.8512 2.00000 101 -8.8429 2.00000 102 -8.6094 2.00000 103 -8.1062 2.00000 104 -7.9829 2.00000 105 -7.8686 2.00000 106 -7.7431 2.00000 107 -7.6969 2.00000 108 -7.6904 2.00000 109 -7.6536 2.00000 110 -7.6337 2.00000 111 -7.6083 2.00000 112 -7.5001 2.00000 113 -7.4612 2.00000 114 -7.4478 2.00000 115 -7.4328 2.00000 116 -7.4293 2.00000 117 -7.3944 2.00000 118 -7.3505 2.00000 119 -7.3200 2.00000 120 -7.3011 2.00000 121 -7.2420 2.00000 122 -7.2131 2.00000 123 -7.1972 2.00000 124 -7.0935 2.00000 125 -7.0243 2.00000 126 -6.9775 2.00000 127 -6.9537 2.00000 128 -6.8915 2.00000 129 -6.8218 2.00000 130 -6.7459 2.00000 131 -6.6392 2.00000 132 -6.6323 2.00000 133 -6.6130 2.00000 134 -6.5632 2.00000 135 -6.5455 2.00000 136 -6.5401 2.00000 137 -6.4174 2.00000 138 -6.3720 2.00000 139 -6.3336 2.00000 140 -6.2318 2.00000 141 -6.2254 2.00000 142 -6.1839 2.00000 143 -6.1017 2.00000 144 -6.0838 2.00000 145 -5.9518 2.00000 146 -5.9108 2.00000 147 -5.7280 2.00000 148 -5.7219 2.00000 149 -5.3824 2.00000 150 -5.2846 2.00000 151 -5.2336 2.00000 152 -5.1602 2.00000 153 -4.9518 2.00000 154 -4.8998 2.00000 155 -4.8122 2.00000 156 -4.8051 2.00000 157 -4.7821 2.00000 158 -4.6927 2.00000 159 -4.6814 2.00000 160 -4.6020 2.00000 161 -4.5956 2.00000 162 -4.5925 2.00000 163 -4.5220 2.00000 164 -4.3803 2.00000 165 -4.3514 2.00000 166 -4.3403 2.00000 167 -4.1620 2.00000 168 -4.1234 2.00000 169 -3.8637 2.00000 170 -3.7493 2.00000 171 -3.7458 2.00000 172 -3.7085 2.00000 173 -3.6525 2.00000 174 -3.6388 2.00000 175 -3.5311 2.00000 176 -3.5120 2.00000 177 -3.4959 2.00000 178 -3.4338 2.00000 179 -3.4134 2.00000 180 -3.4042 2.00000 181 -3.2942 2.00000 182 -3.2669 2.00000 183 -3.2361 2.00000 184 -3.2186 2.00000 185 -3.1955 2.00000 186 -3.1752 2.00000 187 -3.1739 2.00000 188 -3.1589 2.00000 189 -3.1042 2.00000 190 -3.0970 2.00000 191 -3.0894 2.00000 192 -3.0240 2.00000 193 -3.0064 2.00000 194 -2.9499 2.00000 195 -2.9119 2.00000 196 -2.8812 2.00000 197 -2.8530 2.00000 198 -2.8090 2.00000 199 -2.7925 2.00000 200 -2.7390 2.00000 201 -2.7283 2.00000 202 -2.6865 2.00000 203 -2.5796 2.00000 204 -2.5636 2.00000 205 -2.5475 2.00000 206 -2.5348 2.00000 207 -2.5136 2.00000 208 -2.4848 2.00000 209 -2.4226 2.00000 210 -2.3701 2.00000 211 -2.3357 2.00000 212 -2.2902 2.00000 213 -2.2790 2.00000 214 -2.2739 2.00000 215 -2.2093 2.00000 216 -2.2038 2.00000 217 -2.2013 2.00000 218 -2.1136 2.00000 219 -2.0780 2.00000 220 -2.0330 2.00000 221 -1.9622 2.00000 222 -1.9563 2.00000 223 -1.9129 2.00000 224 -1.7964 2.00000 225 -1.7754 2.00000 226 -1.7673 2.00000 227 -1.7458 2.00000 228 -1.7075 2.00000 229 -1.5992 2.00000 230 -1.5748 2.00000 231 -1.5477 2.00000 232 -1.5304 2.00000 233 -1.5269 2.00000 234 -1.4629 2.00000 235 -1.4138 2.00000 236 -1.4020 2.00000 237 -1.3538 2.00000 238 -1.2905 2.00000 239 -1.2740 2.00000 240 -1.2648 2.00000 241 -1.2392 2.00000 242 -1.2071 2.00000 243 -1.1888 2.00000 244 -1.1850 2.00000 245 -1.1464 2.00000 246 -1.1364 2.00000 247 -1.0876 2.00000 248 -1.0867 2.00000 249 -1.0734 2.00000 250 -1.0495 2.00000 251 -1.0287 2.00000 252 -1.0078 2.00000 253 -0.9734 2.00000 254 -0.9680 2.00000 255 -0.9420 2.00000 256 -0.9174 2.00000 257 -0.9152 2.00000 258 -0.9065 2.00000 259 -0.9051 2.00000 260 -0.8974 2.00000 261 -0.8761 2.00000 262 -0.8384 2.00000 263 -0.8367 2.00000 264 -0.8122 2.00000 265 -0.7988 2.00000 266 -0.7764 2.00000 267 -0.7743 2.00000 268 -0.7269 2.00000 269 -0.7062 2.00000 270 -0.6995 2.00000 271 -0.6918 2.00000 272 -0.6743 2.00000 273 -0.6537 2.00000 274 -0.6521 2.00000 275 -0.5884 2.00000 276 -0.5658 2.00000 277 -0.5619 2.00000 278 -0.4861 2.00000 279 -0.3739 2.00000 280 -0.3543 2.00000 281 5.1741 0.00000 282 5.3938 0.00000 283 5.4436 0.00000 284 5.9779 0.00000 285 6.5267 0.00000 286 6.6616 0.00000 287 6.8641 0.00000 288 6.9373 0.00000 289 6.9533 0.00000 290 7.1127 0.00000 291 7.1254 0.00000 292 7.1405 0.00000 293 7.2583 0.00000 294 7.3420 0.00000 295 7.3624 0.00000 296 7.3837 0.00000 297 7.4095 0.00000 298 7.4599 0.00000 299 7.4607 0.00000 300 7.5440 0.00000 301 7.5605 0.00000 302 7.7328 0.00000 303 7.7524 0.00000 304 7.7568 0.00000 305 7.7737 0.00000 306 7.8215 0.00000 307 7.8446 0.00000 308 7.9121 0.00000 309 7.9276 0.00000 310 7.9373 0.00000 311 7.9646 0.00000 312 7.9769 0.00000 313 8.0431 0.00000 314 8.0498 0.00000 315 8.0702 0.00000 316 8.0943 0.00000 317 8.1412 0.00000 318 8.1474 0.00000 319 8.1811 0.00000 320 8.2393 0.00000 321 8.2496 0.00000 322 8.2541 0.00000 323 8.3998 0.00000 324 8.4142 0.00000 325 8.4412 0.00000 326 8.4452 0.00000 327 8.4872 0.00000 328 8.4919 0.00000 329 8.5814 0.00000 330 8.5845 0.00000 331 8.6278 0.00000 332 8.6753 0.00000 333 8.6939 0.00000 334 8.7494 0.00000 335 8.7519 0.00000 336 8.7875 0.00000 337 8.7960 0.00000 338 8.8057 0.00000 339 8.8228 0.00000 340 8.8417 0.00000 341 8.8977 0.00000 342 8.9038 0.00000 343 8.9230 0.00000 344 9.0288 0.00000 345 9.0504 0.00000 346 9.0535 0.00000 347 9.0573 0.00000 348 9.0918 0.00000 349 9.1260 0.00000 350 9.2142 0.00000 351 9.2364 0.00000 352 9.2418 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0063 2.00000 2 -28.0063 2.00000 3 -27.6380 2.00000 4 -27.6379 2.00000 5 -27.5425 2.00000 6 -27.5425 2.00000 7 -27.5361 2.00000 8 -27.5360 2.00000 9 -23.4889 2.00000 10 -23.4794 2.00000 11 -23.4192 2.00000 12 -23.4160 2.00000 13 -23.0999 2.00000 14 -23.0944 2.00000 15 -23.0409 2.00000 16 -23.0360 2.00000 17 -20.0538 2.00000 18 -20.0286 2.00000 19 -19.9611 2.00000 20 -19.9283 2.00000 21 -19.7917 2.00000 22 -19.7832 2.00000 23 -19.7330 2.00000 24 -19.7296 2.00000 25 -19.6904 2.00000 26 -19.6739 2.00000 27 -19.6275 2.00000 28 -19.6239 2.00000 29 -19.5651 2.00000 30 -19.5566 2.00000 31 -19.5546 2.00000 32 -19.5513 2.00000 33 -19.5314 2.00000 34 -19.4969 2.00000 35 -19.4896 2.00000 36 -19.4783 2.00000 37 -19.3140 2.00000 38 -19.2848 2.00000 39 -19.2432 2.00000 40 -19.2371 2.00000 41 -19.2361 2.00000 42 -19.2269 2.00000 43 -19.1987 2.00000 44 -19.1981 2.00000 45 -19.1935 2.00000 46 -19.1668 2.00000 47 -19.1208 2.00000 48 -19.1189 2.00000 49 -19.0996 2.00000 50 -19.0641 2.00000 51 -18.9503 2.00000 52 -18.9146 2.00000 53 -18.9105 2.00000 54 -18.9044 2.00000 55 -18.8664 2.00000 56 -18.8486 2.00000 57 -18.8484 2.00000 58 -18.8482 2.00000 59 -18.8002 2.00000 60 -18.7820 2.00000 61 -18.7458 2.00000 62 -18.7244 2.00000 63 -13.4418 2.00000 64 -13.4413 2.00000 65 -12.8835 2.00000 66 -12.8779 2.00000 67 -12.8248 2.00000 68 -12.8235 2.00000 69 -12.7384 2.00000 70 -12.7341 2.00000 71 -11.5198 2.00000 72 -11.5191 2.00000 73 -11.5111 2.00000 74 -11.5092 2.00000 75 -11.4827 2.00000 76 -11.4821 2.00000 77 -11.1794 2.00000 78 -11.1744 2.00000 79 -11.1527 2.00000 80 -11.1472 2.00000 81 -11.1455 2.00000 82 -11.1417 2.00000 83 -11.1232 2.00000 84 -11.1187 2.00000 85 -11.0922 2.00000 86 -11.0887 2.00000 87 -11.0641 2.00000 88 -11.0597 2.00000 89 -11.0387 2.00000 90 -11.0356 2.00000 91 -11.0351 2.00000 92 -11.0334 2.00000 93 -11.0240 2.00000 94 -11.0215 2.00000 95 -9.4556 2.00000 96 -9.2628 2.00000 97 -9.2414 2.00000 98 -9.0826 2.00000 99 -9.0577 2.00000 100 -8.8789 2.00000 101 -8.8764 2.00000 102 -8.7192 2.00000 103 -8.0789 2.00000 104 -8.0100 2.00000 105 -7.9198 2.00000 106 -7.7218 2.00000 107 -7.7147 2.00000 108 -7.6864 2.00000 109 -7.6631 2.00000 110 -7.6288 2.00000 111 -7.5970 2.00000 112 -7.5143 2.00000 113 -7.4916 2.00000 114 -7.4553 2.00000 115 -7.4336 2.00000 116 -7.4195 2.00000 117 -7.4030 2.00000 118 -7.3320 2.00000 119 -7.3105 2.00000 120 -7.2916 2.00000 121 -7.2870 2.00000 122 -7.1966 2.00000 123 -7.1407 2.00000 124 -7.0847 2.00000 125 -7.0432 2.00000 126 -6.9396 2.00000 127 -6.9149 2.00000 128 -6.9015 2.00000 129 -6.7463 2.00000 130 -6.7268 2.00000 131 -6.6717 2.00000 132 -6.6487 2.00000 133 -6.5947 2.00000 134 -6.5901 2.00000 135 -6.5592 2.00000 136 -6.5131 2.00000 137 -6.4067 2.00000 138 -6.3436 2.00000 139 -6.2770 2.00000 140 -6.2753 2.00000 141 -6.2649 2.00000 142 -6.1627 2.00000 143 -6.1337 2.00000 144 -6.1235 2.00000 145 -5.9421 2.00000 146 -5.9228 2.00000 147 -5.7433 2.00000 148 -5.7000 2.00000 149 -5.3701 2.00000 150 -5.2968 2.00000 151 -5.1680 2.00000 152 -5.1441 2.00000 153 -4.9869 2.00000 154 -4.8867 2.00000 155 -4.8540 2.00000 156 -4.8176 2.00000 157 -4.7993 2.00000 158 -4.6852 2.00000 159 -4.6795 2.00000 160 -4.6341 2.00000 161 -4.6079 2.00000 162 -4.5920 2.00000 163 -4.4813 2.00000 164 -4.3755 2.00000 165 -4.3178 2.00000 166 -4.2791 2.00000 167 -4.2395 2.00000 168 -4.2112 2.00000 169 -3.8240 2.00000 170 -3.8186 2.00000 171 -3.7802 2.00000 172 -3.6784 2.00000 173 -3.6129 2.00000 174 -3.5825 2.00000 175 -3.5182 2.00000 176 -3.4772 2.00000 177 -3.3964 2.00000 178 -3.3722 2.00000 179 -3.3633 2.00000 180 -3.3025 2.00000 181 -3.2878 2.00000 182 -3.2731 2.00000 183 -3.2175 2.00000 184 -3.1999 2.00000 185 -3.1975 2.00000 186 -3.1962 2.00000 187 -3.1506 2.00000 188 -3.1494 2.00000 189 -3.1386 2.00000 190 -3.1207 2.00000 191 -3.0740 2.00000 192 -3.0520 2.00000 193 -3.0435 2.00000 194 -2.9808 2.00000 195 -2.9385 2.00000 196 -2.9217 2.00000 197 -2.8903 2.00000 198 -2.8691 2.00000 199 -2.8106 2.00000 200 -2.7669 2.00000 201 -2.7454 2.00000 202 -2.6689 2.00000 203 -2.6197 2.00000 204 -2.6029 2.00000 205 -2.6019 2.00000 206 -2.5950 2.00000 207 -2.5282 2.00000 208 -2.5128 2.00000 209 -2.3954 2.00000 210 -2.3832 2.00000 211 -2.3361 2.00000 212 -2.3353 2.00000 213 -2.2434 2.00000 214 -2.2430 2.00000 215 -2.2081 2.00000 216 -2.1915 2.00000 217 -2.1523 2.00000 218 -2.0424 2.00000 219 -2.0145 2.00000 220 -2.0111 2.00000 221 -1.9592 2.00000 222 -1.9533 2.00000 223 -1.8675 2.00000 224 -1.7844 2.00000 225 -1.7575 2.00000 226 -1.7533 2.00000 227 -1.7514 2.00000 228 -1.7459 2.00000 229 -1.5666 2.00000 230 -1.5634 2.00000 231 -1.5449 2.00000 232 -1.5444 2.00000 233 -1.5213 2.00000 234 -1.4900 2.00000 235 -1.4376 2.00000 236 -1.4151 2.00000 237 -1.3432 2.00000 238 -1.3146 2.00000 239 -1.2844 2.00000 240 -1.2393 2.00000 241 -1.2099 2.00000 242 -1.1998 2.00000 243 -1.1926 2.00000 244 -1.1887 2.00000 245 -1.1561 2.00000 246 -1.1296 2.00000 247 -1.0915 2.00000 248 -1.0794 2.00000 249 -1.0659 2.00000 250 -1.0414 2.00000 251 -1.0101 2.00000 252 -1.0085 2.00000 253 -0.9821 2.00000 254 -0.9506 2.00000 255 -0.9414 2.00000 256 -0.9401 2.00000 257 -0.9192 2.00000 258 -0.9189 2.00000 259 -0.9035 2.00000 260 -0.9019 2.00000 261 -0.8688 2.00000 262 -0.8666 2.00000 263 -0.8508 2.00000 264 -0.8348 2.00000 265 -0.8183 2.00000 266 -0.7932 2.00000 267 -0.7577 2.00000 268 -0.7494 2.00000 269 -0.7387 2.00000 270 -0.7343 2.00000 271 -0.7325 2.00000 272 -0.6654 2.00000 273 -0.6493 2.00000 274 -0.6468 2.00000 275 -0.5777 2.00000 276 -0.5566 2.00000 277 -0.5555 2.00000 278 -0.5247 2.00000 279 -0.3723 2.00000 280 -0.3442 2.00000 281 5.2099 0.00000 282 5.4619 0.00000 283 6.2117 0.00000 284 6.2230 0.00000 285 6.3521 0.00000 286 6.4263 0.00000 287 6.5605 0.00000 288 6.7707 0.00000 289 6.7976 0.00000 290 6.8761 0.00000 291 7.0269 0.00000 292 7.0640 0.00000 293 7.1264 0.00000 294 7.1319 0.00000 295 7.2636 0.00000 296 7.3169 0.00000 297 7.3307 0.00000 298 7.3574 0.00000 299 7.3801 0.00000 300 7.6114 0.00000 301 7.6182 0.00000 302 7.6360 0.00000 303 7.7411 0.00000 304 7.7578 0.00000 305 7.7798 0.00000 306 7.8388 0.00000 307 7.8790 0.00000 308 7.9331 0.00000 309 7.9588 0.00000 310 8.0390 0.00000 311 8.0452 0.00000 312 8.0539 0.00000 313 8.0828 0.00000 314 8.0838 0.00000 315 8.1170 0.00000 316 8.1600 0.00000 317 8.2270 0.00000 318 8.2388 0.00000 319 8.2509 0.00000 320 8.2909 0.00000 321 8.3317 0.00000 322 8.3742 0.00000 323 8.3960 0.00000 324 8.4041 0.00000 325 8.4984 0.00000 326 8.5318 0.00000 327 8.5354 0.00000 328 8.5400 0.00000 329 8.5496 0.00000 330 8.5849 0.00000 331 8.5946 0.00000 332 8.7412 0.00000 333 8.7627 0.00000 334 8.7644 0.00000 335 8.7959 0.00000 336 8.7973 0.00000 337 8.8341 0.00000 338 8.8747 0.00000 339 8.8789 0.00000 340 8.9062 0.00000 341 8.9167 0.00000 342 8.9269 0.00000 343 8.9932 0.00000 344 8.9954 0.00000 345 9.0684 0.00000 346 9.0985 0.00000 347 9.1003 0.00000 348 9.1185 0.00000 349 9.1313 0.00000 350 9.1410 0.00000 351 9.2368 0.00000 352 9.2730 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0063 2.00000 2 -28.0063 2.00000 3 -27.6379 2.00000 4 -27.6379 2.00000 5 -27.5425 2.00000 6 -27.5425 2.00000 7 -27.5361 2.00000 8 -27.5361 2.00000 9 -23.4882 2.00000 10 -23.4802 2.00000 11 -23.4201 2.00000 12 -23.4151 2.00000 13 -23.1005 2.00000 14 -23.0939 2.00000 15 -23.0404 2.00000 16 -23.0367 2.00000 17 -20.0536 2.00000 18 -20.0290 2.00000 19 -19.9610 2.00000 20 -19.9289 2.00000 21 -19.7902 2.00000 22 -19.7825 2.00000 23 -19.7330 2.00000 24 -19.7325 2.00000 25 -19.6892 2.00000 26 -19.6745 2.00000 27 -19.6272 2.00000 28 -19.6256 2.00000 29 -19.5653 2.00000 30 -19.5597 2.00000 31 -19.5560 2.00000 32 -19.5469 2.00000 33 -19.5307 2.00000 34 -19.4952 2.00000 35 -19.4934 2.00000 36 -19.4767 2.00000 37 -19.3105 2.00000 38 -19.2881 2.00000 39 -19.2459 2.00000 40 -19.2381 2.00000 41 -19.2311 2.00000 42 -19.2300 2.00000 43 -19.2015 2.00000 44 -19.1967 2.00000 45 -19.1915 2.00000 46 -19.1677 2.00000 47 -19.1267 2.00000 48 -19.1134 2.00000 49 -19.0921 2.00000 50 -19.0696 2.00000 51 -18.9516 2.00000 52 -18.9148 2.00000 53 -18.9098 2.00000 54 -18.9047 2.00000 55 -18.8670 2.00000 56 -18.8491 2.00000 57 -18.8484 2.00000 58 -18.8468 2.00000 59 -18.8003 2.00000 60 -18.7822 2.00000 61 -18.7459 2.00000 62 -18.7245 2.00000 63 -13.4418 2.00000 64 -13.4414 2.00000 65 -12.8809 2.00000 66 -12.8806 2.00000 67 -12.8245 2.00000 68 -12.8238 2.00000 69 -12.7362 2.00000 70 -12.7360 2.00000 71 -11.5198 2.00000 72 -11.5194 2.00000 73 -11.5105 2.00000 74 -11.5097 2.00000 75 -11.4825 2.00000 76 -11.4823 2.00000 77 -11.1772 2.00000 78 -11.1771 2.00000 79 -11.1523 2.00000 80 -11.1519 2.00000 81 -11.1406 2.00000 82 -11.1405 2.00000 83 -11.1223 2.00000 84 -11.1220 2.00000 85 -11.0901 2.00000 86 -11.0900 2.00000 87 -11.0619 2.00000 88 -11.0618 2.00000 89 -11.0373 2.00000 90 -11.0370 2.00000 91 -11.0346 2.00000 92 -11.0344 2.00000 93 -11.0227 2.00000 94 -11.0225 2.00000 95 -9.4555 2.00000 96 -9.2624 2.00000 97 -9.2399 2.00000 98 -9.0775 2.00000 99 -9.0577 2.00000 100 -8.8901 2.00000 101 -8.8764 2.00000 102 -8.7151 2.00000 103 -8.0757 2.00000 104 -8.0136 2.00000 105 -7.9179 2.00000 106 -7.7274 2.00000 107 -7.7230 2.00000 108 -7.6748 2.00000 109 -7.6592 2.00000 110 -7.6256 2.00000 111 -7.5690 2.00000 112 -7.5651 2.00000 113 -7.5208 2.00000 114 -7.4421 2.00000 115 -7.4225 2.00000 116 -7.3978 2.00000 117 -7.3748 2.00000 118 -7.3570 2.00000 119 -7.3042 2.00000 120 -7.2897 2.00000 121 -7.2752 2.00000 122 -7.1998 2.00000 123 -7.1535 2.00000 124 -7.0790 2.00000 125 -7.0673 2.00000 126 -6.9304 2.00000 127 -6.9019 2.00000 128 -6.8931 2.00000 129 -6.7681 2.00000 130 -6.7318 2.00000 131 -6.6794 2.00000 132 -6.6760 2.00000 133 -6.5865 2.00000 134 -6.5649 2.00000 135 -6.5494 2.00000 136 -6.5361 2.00000 137 -6.3880 2.00000 138 -6.3083 2.00000 139 -6.3033 2.00000 140 -6.2817 2.00000 141 -6.2601 2.00000 142 -6.1541 2.00000 143 -6.1509 2.00000 144 -6.1235 2.00000 145 -5.9373 2.00000 146 -5.9259 2.00000 147 -5.7307 2.00000 148 -5.7140 2.00000 149 -5.3450 2.00000 150 -5.3067 2.00000 151 -5.1730 2.00000 152 -5.1660 2.00000 153 -4.9436 2.00000 154 -4.9413 2.00000 155 -4.8264 2.00000 156 -4.8039 2.00000 157 -4.7740 2.00000 158 -4.7427 2.00000 159 -4.6478 2.00000 160 -4.6254 2.00000 161 -4.6238 2.00000 162 -4.5970 2.00000 163 -4.4407 2.00000 164 -4.4304 2.00000 165 -4.3164 2.00000 166 -4.2861 2.00000 167 -4.2447 2.00000 168 -4.2050 2.00000 169 -3.8272 2.00000 170 -3.8238 2.00000 171 -3.7753 2.00000 172 -3.6666 2.00000 173 -3.6018 2.00000 174 -3.5985 2.00000 175 -3.5262 2.00000 176 -3.4645 2.00000 177 -3.3856 2.00000 178 -3.3628 2.00000 179 -3.3543 2.00000 180 -3.3323 2.00000 181 -3.3089 2.00000 182 -3.2558 2.00000 183 -3.2317 2.00000 184 -3.2163 2.00000 185 -3.1951 2.00000 186 -3.1815 2.00000 187 -3.1693 2.00000 188 -3.1341 2.00000 189 -3.1210 2.00000 190 -3.1048 2.00000 191 -3.0761 2.00000 192 -3.0601 2.00000 193 -3.0372 2.00000 194 -2.9692 2.00000 195 -2.9356 2.00000 196 -2.9125 2.00000 197 -2.8761 2.00000 198 -2.8646 2.00000 199 -2.7819 2.00000 200 -2.7749 2.00000 201 -2.7452 2.00000 202 -2.7371 2.00000 203 -2.6243 2.00000 204 -2.6201 2.00000 205 -2.5977 2.00000 206 -2.5762 2.00000 207 -2.5290 2.00000 208 -2.5173 2.00000 209 -2.3876 2.00000 210 -2.3547 2.00000 211 -2.3387 2.00000 212 -2.3310 2.00000 213 -2.2577 2.00000 214 -2.2511 2.00000 215 -2.1911 2.00000 216 -2.1844 2.00000 217 -2.1709 2.00000 218 -2.0578 2.00000 219 -2.0422 2.00000 220 -1.9763 2.00000 221 -1.9633 2.00000 222 -1.9504 2.00000 223 -1.8743 2.00000 224 -1.7745 2.00000 225 -1.7739 2.00000 226 -1.7659 2.00000 227 -1.7572 2.00000 228 -1.7431 2.00000 229 -1.5730 2.00000 230 -1.5569 2.00000 231 -1.5502 2.00000 232 -1.5392 2.00000 233 -1.4972 2.00000 234 -1.4826 2.00000 235 -1.4422 2.00000 236 -1.4076 2.00000 237 -1.3472 2.00000 238 -1.3245 2.00000 239 -1.2830 2.00000 240 -1.2343 2.00000 241 -1.2138 2.00000 242 -1.2001 2.00000 243 -1.1920 2.00000 244 -1.1891 2.00000 245 -1.1464 2.00000 246 -1.1315 2.00000 247 -1.1138 2.00000 248 -1.0704 2.00000 249 -1.0667 2.00000 250 -1.0353 2.00000 251 -1.0132 2.00000 252 -0.9993 2.00000 253 -0.9934 2.00000 254 -0.9841 2.00000 255 -0.9466 2.00000 256 -0.9452 2.00000 257 -0.9211 2.00000 258 -0.9043 2.00000 259 -0.9041 2.00000 260 -0.8853 2.00000 261 -0.8581 2.00000 262 -0.8497 2.00000 263 -0.8302 2.00000 264 -0.8196 2.00000 265 -0.8071 2.00000 266 -0.7983 2.00000 267 -0.7870 2.00000 268 -0.7528 2.00000 269 -0.7355 2.00000 270 -0.7309 2.00000 271 -0.7247 2.00000 272 -0.6790 2.00000 273 -0.6585 2.00000 274 -0.6490 2.00000 275 -0.5921 2.00000 276 -0.5793 2.00000 277 -0.5666 2.00000 278 -0.4703 2.00000 279 -0.3738 2.00000 280 -0.3629 2.00000 281 5.3770 0.00000 282 5.6917 0.00000 283 5.7970 0.00000 284 5.8679 0.00000 285 6.4084 0.00000 286 6.4732 0.00000 287 6.6040 0.00000 288 6.7377 0.00000 289 6.7546 0.00000 290 6.9012 0.00000 291 7.0966 0.00000 292 7.1024 0.00000 293 7.1534 0.00000 294 7.2718 0.00000 295 7.2898 0.00000 296 7.3731 0.00000 297 7.3776 0.00000 298 7.4700 0.00000 299 7.5109 0.00000 300 7.5184 0.00000 301 7.5883 0.00000 302 7.6544 0.00000 303 7.6577 0.00000 304 7.7990 0.00000 305 7.8332 0.00000 306 7.8397 0.00000 307 7.8809 0.00000 308 7.9170 0.00000 309 7.9229 0.00000 310 7.9578 0.00000 311 8.0315 0.00000 312 8.0342 0.00000 313 8.0629 0.00000 314 8.1183 0.00000 315 8.1296 0.00000 316 8.1567 0.00000 317 8.1937 0.00000 318 8.2011 0.00000 319 8.2583 0.00000 320 8.2593 0.00000 321 8.3669 0.00000 322 8.3720 0.00000 323 8.4091 0.00000 324 8.4194 0.00000 325 8.4625 0.00000 326 8.4663 0.00000 327 8.5112 0.00000 328 8.5165 0.00000 329 8.5399 0.00000 330 8.5752 0.00000 331 8.6286 0.00000 332 8.6347 0.00000 333 8.6980 0.00000 334 8.7097 0.00000 335 8.7685 0.00000 336 8.7946 0.00000 337 8.8162 0.00000 338 8.8173 0.00000 339 8.8524 0.00000 340 8.9261 0.00000 341 8.9466 0.00000 342 8.9971 0.00000 343 9.0386 0.00000 344 9.0448 0.00000 345 9.0930 0.00000 346 9.1051 0.00000 347 9.1508 0.00000 348 9.1618 0.00000 349 9.1725 0.00000 350 9.1772 0.00000 351 9.1974 0.00000 352 9.2677 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0063 2.00000 2 -28.0063 2.00000 3 -27.6379 2.00000 4 -27.6379 2.00000 5 -27.5425 2.00000 6 -27.5425 2.00000 7 -27.5362 2.00000 8 -27.5361 2.00000 9 -23.4874 2.00000 10 -23.4810 2.00000 11 -23.4210 2.00000 12 -23.4144 2.00000 13 -23.1011 2.00000 14 -23.0934 2.00000 15 -23.0398 2.00000 16 -23.0372 2.00000 17 -20.0543 2.00000 18 -20.0281 2.00000 19 -19.9613 2.00000 20 -19.9285 2.00000 21 -19.7887 2.00000 22 -19.7829 2.00000 23 -19.7358 2.00000 24 -19.7320 2.00000 25 -19.6871 2.00000 26 -19.6751 2.00000 27 -19.6276 2.00000 28 -19.6262 2.00000 29 -19.5641 2.00000 30 -19.5606 2.00000 31 -19.5595 2.00000 32 -19.5429 2.00000 33 -19.5308 2.00000 34 -19.4976 2.00000 35 -19.4934 2.00000 36 -19.4750 2.00000 37 -19.3063 2.00000 38 -19.2906 2.00000 39 -19.2503 2.00000 40 -19.2391 2.00000 41 -19.2323 2.00000 42 -19.2262 2.00000 43 -19.2043 2.00000 44 -19.1929 2.00000 45 -19.1911 2.00000 46 -19.1693 2.00000 47 -19.1313 2.00000 48 -19.1045 2.00000 49 -19.0891 2.00000 50 -19.0751 2.00000 51 -18.9509 2.00000 52 -18.9147 2.00000 53 -18.9108 2.00000 54 -18.9052 2.00000 55 -18.8676 2.00000 56 -18.8496 2.00000 57 -18.8470 2.00000 58 -18.8465 2.00000 59 -18.8001 2.00000 60 -18.7823 2.00000 61 -18.7461 2.00000 62 -18.7246 2.00000 63 -13.4422 2.00000 64 -13.4409 2.00000 65 -12.8831 2.00000 66 -12.8784 2.00000 67 -12.8256 2.00000 68 -12.8225 2.00000 69 -12.7384 2.00000 70 -12.7339 2.00000 71 -11.5198 2.00000 72 -11.5195 2.00000 73 -11.5119 2.00000 74 -11.5084 2.00000 75 -11.4825 2.00000 76 -11.4823 2.00000 77 -11.1793 2.00000 78 -11.1746 2.00000 79 -11.1523 2.00000 80 -11.1480 2.00000 81 -11.1462 2.00000 82 -11.1412 2.00000 83 -11.1242 2.00000 84 -11.1180 2.00000 85 -11.0918 2.00000 86 -11.0896 2.00000 87 -11.0645 2.00000 88 -11.0592 2.00000 89 -11.0390 2.00000 90 -11.0358 2.00000 91 -11.0352 2.00000 92 -11.0331 2.00000 93 -11.0240 2.00000 94 -11.0213 2.00000 95 -9.4555 2.00000 96 -9.2611 2.00000 97 -9.2377 2.00000 98 -9.0667 2.00000 99 -9.0659 2.00000 100 -8.8911 2.00000 101 -8.8860 2.00000 102 -8.7102 2.00000 103 -8.0794 2.00000 104 -8.0083 2.00000 105 -7.9169 2.00000 106 -7.7484 2.00000 107 -7.7112 2.00000 108 -7.6820 2.00000 109 -7.6543 2.00000 110 -7.6176 2.00000 111 -7.6083 2.00000 112 -7.5196 2.00000 113 -7.4962 2.00000 114 -7.4543 2.00000 115 -7.4324 2.00000 116 -7.4032 2.00000 117 -7.3946 2.00000 118 -7.3230 2.00000 119 -7.3022 2.00000 120 -7.3009 2.00000 121 -7.2744 2.00000 122 -7.1833 2.00000 123 -7.1797 2.00000 124 -7.1021 2.00000 125 -7.0410 2.00000 126 -6.9186 2.00000 127 -6.9003 2.00000 128 -6.8860 2.00000 129 -6.7879 2.00000 130 -6.7534 2.00000 131 -6.6634 2.00000 132 -6.6336 2.00000 133 -6.6310 2.00000 134 -6.6233 2.00000 135 -6.5273 2.00000 136 -6.5054 2.00000 137 -6.3710 2.00000 138 -6.3093 2.00000 139 -6.3035 2.00000 140 -6.2802 2.00000 141 -6.2596 2.00000 142 -6.1816 2.00000 143 -6.1310 2.00000 144 -6.1223 2.00000 145 -5.9531 2.00000 146 -5.9056 2.00000 147 -5.7309 2.00000 148 -5.7217 2.00000 149 -5.3576 2.00000 150 -5.2500 2.00000 151 -5.2119 2.00000 152 -5.1620 2.00000 153 -4.9673 2.00000 154 -4.9350 2.00000 155 -4.8300 2.00000 156 -4.8159 2.00000 157 -4.7840 2.00000 158 -4.6739 2.00000 159 -4.6690 2.00000 160 -4.6275 2.00000 161 -4.6132 2.00000 162 -4.6008 2.00000 163 -4.4852 2.00000 164 -4.4142 2.00000 165 -4.3097 2.00000 166 -4.2943 2.00000 167 -4.2399 2.00000 168 -4.2107 2.00000 169 -3.8242 2.00000 170 -3.8207 2.00000 171 -3.7869 2.00000 172 -3.6619 2.00000 173 -3.6189 2.00000 174 -3.5879 2.00000 175 -3.4915 2.00000 176 -3.4574 2.00000 177 -3.3926 2.00000 178 -3.3673 2.00000 179 -3.3556 2.00000 180 -3.3283 2.00000 181 -3.3002 2.00000 182 -3.2821 2.00000 183 -3.2418 2.00000 184 -3.2092 2.00000 185 -3.1815 2.00000 186 -3.1762 2.00000 187 -3.1591 2.00000 188 -3.1214 2.00000 189 -3.1141 2.00000 190 -3.1013 2.00000 191 -3.0897 2.00000 192 -3.0654 2.00000 193 -3.0323 2.00000 194 -2.9980 2.00000 195 -2.9493 2.00000 196 -2.9384 2.00000 197 -2.8697 2.00000 198 -2.8323 2.00000 199 -2.7900 2.00000 200 -2.7626 2.00000 201 -2.7337 2.00000 202 -2.7286 2.00000 203 -2.6296 2.00000 204 -2.6194 2.00000 205 -2.6048 2.00000 206 -2.5641 2.00000 207 -2.5235 2.00000 208 -2.5093 2.00000 209 -2.4261 2.00000 210 -2.3472 2.00000 211 -2.3284 2.00000 212 -2.3264 2.00000 213 -2.2735 2.00000 214 -2.2409 2.00000 215 -2.2027 2.00000 216 -2.1716 2.00000 217 -2.1653 2.00000 218 -2.0712 2.00000 219 -2.0039 2.00000 220 -1.9999 2.00000 221 -1.9735 2.00000 222 -1.9609 2.00000 223 -1.8776 2.00000 224 -1.7962 2.00000 225 -1.7672 2.00000 226 -1.7645 2.00000 227 -1.7579 2.00000 228 -1.7477 2.00000 229 -1.5680 2.00000 230 -1.5523 2.00000 231 -1.5491 2.00000 232 -1.5406 2.00000 233 -1.4844 2.00000 234 -1.4817 2.00000 235 -1.4345 2.00000 236 -1.4038 2.00000 237 -1.3483 2.00000 238 -1.3121 2.00000 239 -1.2742 2.00000 240 -1.2668 2.00000 241 -1.2243 2.00000 242 -1.2240 2.00000 243 -1.1970 2.00000 244 -1.1903 2.00000 245 -1.1640 2.00000 246 -1.1464 2.00000 247 -1.0918 2.00000 248 -1.0841 2.00000 249 -1.0477 2.00000 250 -1.0234 2.00000 251 -1.0164 2.00000 252 -1.0002 2.00000 253 -0.9643 2.00000 254 -0.9486 2.00000 255 -0.9420 2.00000 256 -0.9230 2.00000 257 -0.9210 2.00000 258 -0.9193 2.00000 259 -0.8983 2.00000 260 -0.8779 2.00000 261 -0.8758 2.00000 262 -0.8710 2.00000 263 -0.8601 2.00000 264 -0.8261 2.00000 265 -0.8223 2.00000 266 -0.7846 2.00000 267 -0.7701 2.00000 268 -0.7412 2.00000 269 -0.7273 2.00000 270 -0.7245 2.00000 271 -0.7202 2.00000 272 -0.6888 2.00000 273 -0.6568 2.00000 274 -0.6517 2.00000 275 -0.6054 2.00000 276 -0.5950 2.00000 277 -0.5594 2.00000 278 -0.4819 2.00000 279 -0.3629 2.00000 280 -0.3579 2.00000 281 5.4610 0.00000 282 5.7176 0.00000 283 5.9479 0.00000 284 5.9831 0.00000 285 6.0433 0.00000 286 6.2244 0.00000 287 6.3512 0.00000 288 6.7182 0.00000 289 7.0001 0.00000 290 7.0075 0.00000 291 7.1559 0.00000 292 7.2218 0.00000 293 7.2227 0.00000 294 7.2750 0.00000 295 7.3342 0.00000 296 7.3894 0.00000 297 7.3906 0.00000 298 7.3947 0.00000 299 7.4561 0.00000 300 7.5913 0.00000 301 7.6261 0.00000 302 7.6702 0.00000 303 7.7502 0.00000 304 7.7633 0.00000 305 7.7884 0.00000 306 7.8562 0.00000 307 7.8915 0.00000 308 7.8947 0.00000 309 7.9144 0.00000 310 7.9867 0.00000 311 8.0123 0.00000 312 8.0473 0.00000 313 8.0883 0.00000 314 8.1036 0.00000 315 8.1487 0.00000 316 8.1547 0.00000 317 8.1558 0.00000 318 8.2290 0.00000 319 8.2314 0.00000 320 8.2661 0.00000 321 8.2961 0.00000 322 8.3338 0.00000 323 8.3489 0.00000 324 8.3748 0.00000 325 8.4154 0.00000 326 8.4450 0.00000 327 8.4559 0.00000 328 8.5516 0.00000 329 8.5657 0.00000 330 8.6239 0.00000 331 8.6346 0.00000 332 8.6831 0.00000 333 8.7151 0.00000 334 8.7653 0.00000 335 8.7706 0.00000 336 8.7722 0.00000 337 8.8085 0.00000 338 8.8717 0.00000 339 8.8771 0.00000 340 8.8881 0.00000 341 8.9144 0.00000 342 8.9294 0.00000 343 8.9620 0.00000 344 9.0415 0.00000 345 9.0499 0.00000 346 9.0918 0.00000 347 9.1833 0.00000 348 9.2025 0.00000 349 9.2103 0.00000 350 9.2236 0.00000 351 9.2574 0.00000 352 9.2733 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.147 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.147 -2.158 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.731 0.000 -0.000 -16.485 0.000 -0.000 -0.001 -0.001 0.000 -16.734 0.001 0.000 -16.488 0.001 -0.001 -0.001 -0.000 0.001 -16.733 -0.000 0.001 -16.487 0.000 0.000 -16.485 0.000 -0.000 -16.236 0.000 -0.000 -0.001 -0.001 0.000 -16.488 0.001 0.000 -16.238 0.001 -0.001 -0.001 -0.000 0.001 -16.487 -0.000 0.001 -16.237 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.025 0.000 0.018 0.026 0.000 0.000 0.001 -0.001 0.000 -0.006 0.222 0.000 0.088 0.015 0.000 -0.076 -0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.381 0.000 0.000 -1.353 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.017 0.088 0.000 3.233 -0.005 0.000 -1.238 0.013 0.000 0.000 0.034 -0.013 -0.006 -0.025 0.015 0.000 -0.005 3.315 0.000 0.013 -1.305 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.353 0.000 0.000 1.336 0.000 0.000 -0.027 -0.008 0.000 0.000 0.000 0.018 -0.076 0.000 -1.238 0.013 0.000 1.252 -0.021 0.000 0.000 -0.027 0.014 0.005 0.026 -0.001 0.000 0.013 -1.305 0.000 -0.021 1.306 0.000 0.000 0.014 0.009 0.011 0.000 0.000 0.035 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.006 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994732 Edisp (eV): -12.69477 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.81100 1159.81100 1159.81100 Ewald -5389.27116 -8311.67645 -7322.00511 0.00000 -0.00000 405.92827 Hartree 5858.02014 3875.06517 4324.17606 0.00001 0.00005 271.41979 E(xc) -2509.74159 -2514.25281 -2511.16194 0.00014 0.00002 1.23919 Local -8757.38471 -4057.77117 -5300.22732 0.00177 -0.00005 -652.82545 n-local -688.47161 -696.57293 -689.01268 -0.01471 -0.00024 -1.76532 augment 157.26864 170.18157 156.49409 -0.00211 0.00012 -0.80346 Kinetic 10183.27576 10390.25270 10195.91143 0.06256 0.00094 -23.79686 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.80064 -14.84337 -13.54512 -0.00000 0.00000 0.27622 ------------------------------------------------------------------------------------- Total -0.29418 0.19372 0.44043 0.00000 0.00000 -0.32763 in kB -0.31658 0.20848 0.47396 0.00000 0.00000 -0.35258 external pressure = 0.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.81 direct lattice vectors reciprocal lattice vectors 19.733498811 0.000000000 -0.099225607 0.050698476 -0.062507211 0.004618999 9.866749405 7.999077131 -0.049612804 0.000000000 0.125014421 0.000000000 -0.859698056 0.000000000 9.436108940 0.000533121 0.000000000 0.106024457 length of vectors 19.733748276 12.701985680 9.475190377 0.080615272 0.125014421 0.106025797 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.145E-04 0.507E+02 0.127E+03 0.128E-10 -.512E+02 0.580E+00 0.000E+00 0.500E+00 -.272E-02 -.110E-06 -.903E-03 0.128E+03 -.145E-04 -.507E+02 -.127E+03 -.128E-10 0.512E+02 -.580E+00 0.000E+00 -.500E+00 0.272E-02 0.110E-06 0.903E-03 -.133E+03 -.679E-05 0.574E+02 0.132E+03 0.868E-11 -.577E+02 0.734E+00 0.424E-21 0.234E+00 0.130E-02 0.371E-06 0.154E-02 0.133E+03 0.679E-05 -.574E+02 -.132E+03 0.270E-11 0.577E+02 -.734E+00 -.424E-21 -.234E+00 -.130E-02 -.371E-06 -.154E-02 -.344E+02 -.764E+02 -.643E+02 0.339E+02 0.758E+02 0.649E+02 0.470E+00 0.583E+00 -.476E+00 -.480E-03 -.457E-03 -.157E-02 0.344E+02 -.764E+02 0.643E+02 -.339E+02 0.758E+02 -.649E+02 -.470E+00 0.583E+00 0.476E+00 0.480E-03 -.456E-03 0.157E-02 0.344E+02 0.764E+02 0.643E+02 -.339E+02 -.758E+02 -.649E+02 -.470E+00 -.583E+00 0.476E+00 0.480E-03 0.457E-03 0.157E-02 -.344E+02 0.764E+02 -.643E+02 0.339E+02 -.758E+02 0.649E+02 0.470E+00 -.583E+00 -.476E+00 -.480E-03 0.456E-03 -.157E-02 -.740E-12 -.184E-13 -.210E-11 -.319E-12 0.128E-12 -.776E-12 -.126E-27 0.000E+00 -.101E-27 0.116E-13 0.521E-12 0.712E-12 0.387E-13 0.103E-12 0.199E-13 0.232E-11 -.776E-11 -.246E-11 -.252E-27 0.000E+00 -.202E-27 -.246E-12 0.533E-12 -.159E-11 -.507E-13 -.417E-13 -.286E-13 0.263E-12 0.372E-13 -.898E-13 0.101E-27 0.000E+00 -.808E-27 -.107E-13 -.579E-12 0.105E-11 -.431E-12 -.362E-12 0.189E-11 0.210E-12 -.105E-12 -.582E-13 -.678E-28 0.000E+00 -.252E-28 -.676E-13 0.131E-12 0.169E-11 -.157E+01 0.180E+01 0.414E+01 0.155E+01 -.166E+01 -.462E+01 0.272E-01 -.102E+00 0.468E+00 -.272E-03 0.310E-03 0.121E-02 0.157E+01 0.180E+01 -.414E+01 -.155E+01 -.166E+01 0.462E+01 -.272E-01 -.102E+00 -.468E+00 0.272E-03 0.310E-03 -.121E-02 0.157E+01 -.180E+01 -.414E+01 -.155E+01 0.166E+01 0.462E+01 -.272E-01 0.102E+00 -.468E+00 0.272E-03 -.310E-03 -.121E-02 -.157E+01 -.180E+01 0.414E+01 0.155E+01 0.166E+01 -.462E+01 0.272E-01 0.102E+00 0.468E+00 -.272E-03 -.310E-03 0.121E-02 -.570E+02 -.105E+01 -.297E+01 0.561E+02 -.709E+00 0.382E+01 0.107E+01 0.179E+01 -.887E+00 -.387E-02 0.664E-03 0.960E-03 0.570E+02 -.105E+01 0.297E+01 -.561E+02 -.709E+00 -.382E+01 -.107E+01 0.179E+01 0.887E+00 0.387E-02 0.664E-03 -.960E-03 0.570E+02 0.105E+01 0.297E+01 -.561E+02 0.709E+00 -.382E+01 -.107E+01 -.179E+01 0.887E+00 0.387E-02 -.664E-03 -.960E-03 -.570E+02 0.105E+01 -.297E+01 0.561E+02 0.709E+00 0.382E+01 0.107E+01 -.179E+01 -.887E+00 -.387E-02 -.664E-03 0.960E-03 0.463E+02 0.288E+01 0.953E+01 -.487E+02 -.186E+01 -.925E+01 0.231E+01 -.101E+01 -.271E+00 -.116E-02 0.118E-02 -.116E-02 -.463E+02 0.288E+01 -.953E+01 0.487E+02 -.186E+01 0.925E+01 -.231E+01 -.101E+01 0.271E+00 0.116E-02 0.118E-02 0.116E-02 -.463E+02 -.288E+01 -.953E+01 0.487E+02 0.186E+01 0.925E+01 -.231E+01 0.101E+01 0.271E+00 0.116E-02 -.118E-02 0.116E-02 0.463E+02 -.288E+01 0.953E+01 -.487E+02 0.186E+01 -.925E+01 0.231E+01 0.101E+01 -.271E+00 -.116E-02 -.118E-02 -.116E-02 0.155E+02 -.647E-05 -.554E+02 -.159E+02 -.217E-11 0.556E+02 0.403E+00 0.000E+00 -.220E+00 -.175E-02 0.327E-06 0.752E-02 -.155E+02 0.647E-05 0.554E+02 0.159E+02 0.293E-11 -.556E+02 -.403E+00 0.000E+00 0.220E+00 0.175E-02 -.327E-06 -.752E-02 0.317E+02 -.568E-05 0.751E+02 -.322E+02 -.808E-11 -.757E+02 0.568E+00 0.000E+00 0.619E+00 -.217E-02 0.373E-06 0.599E-02 -.317E+02 0.568E-05 -.751E+02 0.322E+02 0.879E-11 0.757E+02 -.568E+00 0.000E+00 -.619E+00 0.217E-02 -.373E-06 -.599E-02 0.196E+02 -.799E+02 0.294E+02 -.198E+02 0.801E+02 -.298E+02 0.269E+00 -.120E+00 0.343E+00 -.856E-03 0.262E-03 -.546E-03 -.196E+02 -.799E+02 -.294E+02 0.198E+02 0.801E+02 0.298E+02 -.269E+00 -.120E+00 -.343E+00 0.856E-03 0.262E-03 0.546E-03 -.196E+02 0.799E+02 -.294E+02 0.198E+02 -.801E+02 0.298E+02 -.269E+00 0.120E+00 -.343E+00 0.856E-03 -.262E-03 0.546E-03 0.196E+02 0.799E+02 0.294E+02 -.198E+02 -.801E+02 -.298E+02 0.269E+00 0.120E+00 0.343E+00 -.856E-03 -.262E-03 -.546E-03 0.273E+02 -.215E+03 0.969E+02 -.373E+02 0.250E+03 -.117E+03 0.101E+02 -.355E+02 0.197E+02 -.225E-02 0.164E-02 -.203E-02 -.273E+02 -.215E+03 -.969E+02 0.373E+02 0.250E+03 0.117E+03 -.101E+02 -.355E+02 -.197E+02 0.225E-02 0.164E-02 0.203E-02 -.273E+02 0.215E+03 -.969E+02 0.373E+02 -.250E+03 0.117E+03 -.101E+02 0.355E+02 -.197E+02 0.225E-02 -.164E-02 0.203E-02 0.273E+02 0.215E+03 0.969E+02 -.373E+02 -.250E+03 -.117E+03 0.101E+02 0.355E+02 0.197E+02 -.225E-02 -.164E-02 -.203E-02 0.493E+01 0.225E+03 0.115E+03 -.137E+02 -.261E+03 -.137E+03 0.881E+01 0.360E+02 0.220E+02 -.270E-02 0.190E-02 0.624E-02 -.493E+01 0.225E+03 -.115E+03 0.137E+02 -.261E+03 0.137E+03 -.881E+01 0.360E+02 -.220E+02 0.270E-02 0.190E-02 -.624E-02 -.493E+01 -.225E+03 -.115E+03 0.137E+02 0.261E+03 0.137E+03 -.881E+01 -.360E+02 -.220E+02 0.270E-02 -.190E-02 -.624E-02 0.493E+01 -.225E+03 0.115E+03 -.137E+02 0.261E+03 -.137E+03 0.881E+01 -.360E+02 0.220E+02 -.270E-02 -.190E-02 0.624E-02 0.340E+02 0.342E+01 -.237E+03 -.484E+02 -.433E+01 0.279E+03 0.144E+02 0.890E+00 -.417E+02 -.498E-03 -.550E-03 -.477E-02 -.340E+02 0.342E+01 0.237E+03 0.484E+02 -.433E+01 -.279E+03 -.144E+02 0.890E+00 0.417E+02 0.498E-03 -.550E-03 0.477E-02 -.340E+02 -.342E+01 0.237E+03 0.484E+02 0.433E+01 -.279E+03 -.144E+02 -.890E+00 0.417E+02 0.498E-03 0.550E-03 0.477E-02 0.340E+02 -.342E+01 -.237E+03 -.484E+02 0.433E+01 0.279E+03 0.144E+02 -.890E+00 -.417E+02 -.498E-03 0.550E-03 -.477E-02 -.135E+02 -.202E+03 0.106E+03 0.516E+01 0.236E+03 -.124E+03 0.836E+01 -.340E+02 0.176E+02 -.468E-02 0.215E-02 0.164E-03 0.135E+02 -.202E+03 -.106E+03 -.516E+01 0.236E+03 0.124E+03 -.836E+01 -.340E+02 -.176E+02 0.468E-02 0.215E-02 -.164E-03 0.135E+02 0.202E+03 -.106E+03 -.516E+01 -.236E+03 0.124E+03 -.836E+01 0.340E+02 -.176E+02 0.468E-02 -.215E-02 -.164E-03 -.135E+02 0.202E+03 0.106E+03 0.516E+01 -.236E+03 -.124E+03 0.836E+01 0.340E+02 0.176E+02 -.468E-02 -.215E-02 0.164E-03 0.169E+02 0.196E+03 0.108E+03 -.278E+02 -.228E+03 -.126E+03 0.109E+02 0.328E+02 0.177E+02 -.831E-03 -.515E-03 0.173E-02 -.169E+02 0.196E+03 -.108E+03 0.278E+02 -.228E+03 0.126E+03 -.109E+02 0.328E+02 -.177E+02 0.831E-03 -.515E-03 -.173E-02 -.169E+02 -.196E+03 -.108E+03 0.278E+02 0.228E+03 0.126E+03 -.109E+02 -.328E+02 -.177E+02 0.831E-03 0.515E-03 -.173E-02 0.169E+02 -.196E+03 0.108E+03 -.278E+02 0.228E+03 -.126E+03 0.109E+02 -.328E+02 0.177E+02 -.831E-03 0.515E-03 0.173E-02 0.307E+02 -.191E+01 -.217E+03 -.429E+02 0.302E+01 0.255E+03 0.123E+02 -.111E+01 -.386E+02 -.123E-02 0.141E-02 0.203E-02 -.307E+02 -.191E+01 0.217E+03 0.429E+02 0.302E+01 -.255E+03 -.123E+02 -.111E+01 0.386E+02 0.123E-02 0.141E-02 -.203E-02 -.307E+02 0.191E+01 0.217E+03 0.429E+02 -.302E+01 -.255E+03 -.123E+02 0.111E+01 0.386E+02 0.123E-02 -.141E-02 -.203E-02 0.307E+02 0.191E+01 -.217E+03 -.429E+02 -.302E+01 0.255E+03 0.123E+02 0.111E+01 -.386E+02 -.123E-02 -.141E-02 0.203E-02 -.247E+03 -.489E+02 -.104E+02 0.288E+03 0.554E+02 0.141E+02 -.405E+02 -.646E+01 -.369E+01 0.117E-02 -.174E-02 0.729E-03 0.247E+03 -.489E+02 0.104E+02 -.288E+03 0.554E+02 -.141E+02 0.405E+02 -.646E+01 0.369E+01 -.117E-02 -.174E-02 -.729E-03 0.247E+03 0.489E+02 0.104E+02 -.288E+03 -.554E+02 -.141E+02 0.405E+02 0.646E+01 0.369E+01 -.117E-02 0.174E-02 -.729E-03 -.247E+03 0.489E+02 -.104E+02 0.288E+03 -.554E+02 0.141E+02 -.405E+02 0.646E+01 -.369E+01 0.117E-02 0.174E-02 0.729E-03 -.270E+03 0.181E+02 -.315E+00 0.317E+03 -.193E+02 0.111E+01 -.470E+02 0.126E+01 -.832E+00 0.748E-02 0.708E-03 0.133E-02 0.270E+03 0.181E+02 0.315E+00 -.317E+03 -.193E+02 -.111E+01 0.470E+02 0.126E+01 0.832E+00 -.748E-02 0.707E-03 -.133E-02 0.270E+03 -.181E+02 0.315E+00 -.317E+03 0.193E+02 -.111E+01 0.470E+02 -.126E+01 0.832E+00 -.748E-02 -.708E-03 -.133E-02 -.270E+03 -.181E+02 -.315E+00 0.317E+03 0.193E+02 0.111E+01 -.470E+02 -.126E+01 -.832E+00 0.748E-02 -.707E-03 0.133E-02 -.441E+01 -.244E-05 -.115E+03 -.957E+01 -.297E-11 0.825E+02 0.140E+02 0.000E+00 0.330E+02 -.501E-02 -.197E-06 0.643E-02 0.441E+01 0.244E-05 0.115E+03 0.957E+01 -.516E-11 -.825E+02 -.140E+02 0.000E+00 -.330E+02 0.501E-02 0.197E-06 -.643E-02 0.100E+01 0.253E-05 -.109E+03 -.552E+01 0.162E-11 0.758E+02 0.450E+01 0.000E+00 0.329E+02 0.757E-03 -.212E-07 -.244E-02 -.100E+01 -.253E-05 0.109E+03 0.552E+01 -.460E-12 -.758E+02 -.450E+01 0.000E+00 -.329E+02 -.757E-03 0.212E-07 0.244E-02 0.226E+02 0.530E+02 -.119E-01 -.279E+02 -.207E+02 -.983E+01 0.528E+01 -.323E+02 0.988E+01 0.539E-03 0.810E-03 -.108E-02 -.226E+02 0.530E+02 0.120E-01 0.279E+02 -.207E+02 0.983E+01 -.528E+01 -.323E+02 -.988E+01 -.538E-03 0.809E-03 0.108E-02 -.226E+02 -.530E+02 0.119E-01 0.279E+02 0.207E+02 0.983E+01 -.528E+01 0.323E+02 -.988E+01 -.539E-03 -.810E-03 0.108E-02 0.226E+02 -.530E+02 -.120E-01 -.279E+02 0.207E+02 -.983E+01 0.528E+01 0.323E+02 0.988E+01 0.538E-03 -.809E-03 -.108E-02 0.185E+02 -.106E+03 0.149E+03 -.539E+02 0.990E+02 -.167E+03 0.354E+02 0.682E+01 0.179E+02 -.335E-03 0.141E-02 0.384E-02 -.185E+02 -.106E+03 -.149E+03 0.539E+02 0.990E+02 0.167E+03 -.354E+02 0.682E+01 -.179E+02 0.335E-03 0.141E-02 -.384E-02 -.185E+02 0.106E+03 -.149E+03 0.539E+02 -.990E+02 0.167E+03 -.354E+02 -.682E+01 -.179E+02 0.335E-03 -.141E-02 -.384E-02 0.185E+02 0.106E+03 0.149E+03 -.539E+02 -.990E+02 -.167E+03 0.354E+02 -.682E+01 0.179E+02 -.335E-03 -.141E-02 0.384E-02 0.241E+02 0.119E+03 0.767E+02 -.615E+02 -.108E+03 -.739E+02 0.374E+02 -.107E+02 -.274E+01 0.316E-02 0.579E-02 -.130E-01 -.241E+02 0.119E+03 -.767E+02 0.615E+02 -.108E+03 0.739E+02 -.374E+02 -.107E+02 0.274E+01 -.316E-02 0.579E-02 0.130E-01 -.241E+02 -.119E+03 -.767E+02 0.615E+02 0.108E+03 0.739E+02 -.374E+02 0.107E+02 0.274E+01 -.316E-02 -.579E-02 0.130E-01 0.241E+02 -.119E+03 0.767E+02 -.615E+02 0.108E+03 -.739E+02 0.374E+02 0.107E+02 -.274E+01 0.316E-02 -.579E-02 -.130E-01 -.187E+02 0.348E+02 -.286E+02 0.397E+02 -.128E+02 0.413E+02 -.210E+02 -.221E+02 -.128E+02 0.150E-03 0.182E-02 0.239E-02 0.187E+02 0.348E+02 0.286E+02 -.397E+02 -.128E+02 -.413E+02 0.210E+02 -.221E+02 0.128E+02 -.150E-03 0.182E-02 -.239E-02 0.187E+02 -.348E+02 0.286E+02 -.397E+02 0.128E+02 -.413E+02 0.210E+02 0.221E+02 0.128E+02 -.150E-03 -.182E-02 -.239E-02 -.187E+02 -.348E+02 -.286E+02 0.397E+02 0.128E+02 0.413E+02 -.210E+02 0.221E+02 -.128E+02 0.150E-03 -.182E-02 0.239E-02 0.325E+02 0.743E-05 -.503E+02 -.606E+02 0.286E-11 0.274E+02 0.281E+02 0.271E-19 0.228E+02 0.345E-02 -.908E-07 -.116E-01 -.325E+02 -.743E-05 0.503E+02 0.606E+02 -.245E-11 -.274E+02 -.281E+02 -.271E-19 -.228E+02 -.345E-02 0.908E-07 0.116E-01 -.719E+02 0.615E-05 -.365E+02 0.798E+02 -.220E-12 0.380E+02 -.786E+01 0.000E+00 -.148E+01 -.137E-03 -.463E-07 0.681E-03 0.719E+02 -.615E-05 0.365E+02 -.798E+02 -.112E-12 -.380E+02 0.786E+01 0.000E+00 0.148E+01 0.137E-03 0.463E-07 -.681E-03 0.324E+02 -.647E-06 -.912E+02 -.364E+02 -.222E-12 0.987E+02 0.405E+01 0.339E-20 -.744E+01 -.530E-04 0.156E-07 0.491E-03 -.324E+02 0.647E-06 0.912E+02 0.364E+02 -.463E-12 -.987E+02 -.405E+01 -.339E-20 0.744E+01 0.530E-04 -.156E-07 -.491E-03 -.534E+02 0.349E-05 -.382E+02 0.602E+02 0.450E-12 0.410E+02 -.680E+01 0.000E+00 -.276E+01 -.157E-04 -.838E-08 -.502E-03 0.534E+02 -.349E-05 0.382E+02 -.602E+02 -.339E-12 -.410E+02 0.680E+01 0.000E+00 0.276E+01 0.157E-04 0.838E-08 0.502E-03 0.477E+02 0.811E-06 -.895E+02 -.528E+02 -.764E-13 0.963E+02 0.514E+01 0.000E+00 -.670E+01 -.220E-04 0.219E-08 -.494E-03 -.477E+02 -.811E-06 0.895E+02 0.528E+02 0.380E-12 -.963E+02 -.514E+01 0.000E+00 0.670E+01 0.220E-04 -.219E-08 0.494E-03 -.364E+02 0.276E+02 -.480E+02 0.408E+02 -.295E+02 0.531E+02 -.442E+01 0.195E+01 -.511E+01 -.265E-04 -.157E-05 -.272E-03 0.364E+02 0.276E+02 0.480E+02 -.408E+02 -.295E+02 -.531E+02 0.442E+01 0.195E+01 0.511E+01 0.264E-04 -.161E-05 0.272E-03 0.364E+02 -.276E+02 0.480E+02 -.408E+02 0.295E+02 -.531E+02 0.442E+01 -.195E+01 0.511E+01 0.265E-04 0.157E-05 0.272E-03 -.364E+02 -.276E+02 -.480E+02 0.408E+02 0.295E+02 0.531E+02 -.442E+01 -.195E+01 -.511E+01 -.264E-04 0.161E-05 -.272E-03 0.401E+02 0.656E+02 0.196E+02 -.443E+02 -.717E+02 -.214E+02 0.414E+01 0.611E+01 0.186E+01 -.373E-03 -.172E-03 -.174E-03 -.401E+02 0.656E+02 -.196E+02 0.443E+02 -.717E+02 0.214E+02 -.414E+01 0.611E+01 -.186E+01 0.372E-03 -.172E-03 0.174E-03 -.401E+02 -.656E+02 -.196E+02 0.443E+02 0.717E+02 0.214E+02 -.414E+01 -.611E+01 -.186E+01 0.373E-03 0.172E-03 0.174E-03 0.401E+02 -.656E+02 0.196E+02 -.443E+02 0.717E+02 -.214E+02 0.414E+01 -.611E+01 0.186E+01 -.372E-03 0.172E-03 -.174E-03 -.621E+02 -.184E+02 0.464E+02 0.691E+02 0.181E+02 -.500E+02 -.693E+01 0.366E+00 0.363E+01 -.508E-04 0.145E-03 0.257E-03 0.621E+02 -.184E+02 -.464E+02 -.691E+02 0.181E+02 0.500E+02 0.693E+01 0.366E+00 -.363E+01 0.509E-04 0.145E-03 -.257E-03 0.621E+02 0.184E+02 -.464E+02 -.691E+02 -.181E+02 0.500E+02 0.693E+01 -.366E+00 -.363E+01 0.508E-04 -.145E-03 -.257E-03 -.621E+02 0.184E+02 0.464E+02 0.691E+02 -.181E+02 -.500E+02 -.693E+01 -.366E+00 0.363E+01 -.509E-04 -.145E-03 0.257E-03 -.199E+02 -.459E+02 -.241E+02 0.213E+02 0.495E+02 0.309E+02 -.136E+01 -.361E+01 -.684E+01 -.133E-03 0.246E-03 0.696E-03 0.199E+02 -.459E+02 0.241E+02 -.213E+02 0.495E+02 -.309E+02 0.136E+01 -.361E+01 0.684E+01 0.133E-03 0.246E-03 -.696E-03 0.199E+02 0.459E+02 0.241E+02 -.213E+02 -.495E+02 -.309E+02 0.136E+01 0.361E+01 0.684E+01 0.133E-03 -.246E-03 -.696E-03 -.199E+02 0.459E+02 -.241E+02 0.213E+02 -.495E+02 0.309E+02 -.136E+01 0.361E+01 -.684E+01 -.133E-03 -.246E-03 0.696E-03 -.464E+02 0.216E+02 0.642E+02 0.511E+02 -.207E+02 -.710E+02 -.475E+01 -.894E+00 0.682E+01 -.370E-03 0.139E-03 -.229E-03 0.464E+02 0.216E+02 -.642E+02 -.511E+02 -.207E+02 0.710E+02 0.475E+01 -.894E+00 -.682E+01 0.370E-03 0.139E-03 0.229E-03 0.464E+02 -.216E+02 -.642E+02 -.511E+02 0.207E+02 0.710E+02 0.475E+01 0.894E+00 -.682E+01 0.370E-03 -.139E-03 0.229E-03 -.464E+02 -.216E+02 0.642E+02 0.511E+02 0.207E+02 -.710E+02 -.475E+01 0.894E+00 0.682E+01 -.370E-03 -.139E-03 -.229E-03 -.391E+02 0.578E+02 -.235E+02 0.429E+02 -.627E+02 0.289E+02 -.378E+01 0.485E+01 -.546E+01 0.272E-03 -.180E-03 -.746E-03 0.391E+02 0.578E+02 0.235E+02 -.429E+02 -.627E+02 -.289E+02 0.378E+01 0.485E+01 0.546E+01 -.273E-03 -.180E-03 0.746E-03 0.391E+02 -.578E+02 0.235E+02 -.429E+02 0.627E+02 -.289E+02 0.378E+01 -.485E+01 0.546E+01 -.272E-03 0.180E-03 0.746E-03 -.391E+02 -.578E+02 -.235E+02 0.429E+02 0.627E+02 0.289E+02 -.378E+01 -.485E+01 -.546E+01 0.273E-03 0.180E-03 -.746E-03 -.217E+01 0.802E+02 -.372E+01 0.282E+01 -.879E+02 0.319E+01 -.675E+00 0.766E+01 0.513E+00 -.533E-04 0.295E-03 0.374E-03 0.217E+01 0.802E+02 0.372E+01 -.282E+01 -.879E+02 -.319E+01 0.675E+00 0.766E+01 -.513E+00 0.533E-04 0.295E-03 -.374E-03 0.217E+01 -.802E+02 0.372E+01 -.282E+01 0.879E+02 -.319E+01 0.675E+00 -.766E+01 -.513E+00 0.533E-04 -.295E-03 -.374E-03 -.217E+01 -.802E+02 -.372E+01 0.282E+01 0.879E+02 0.319E+01 -.675E+00 -.766E+01 0.513E+00 -.533E-04 -.295E-03 0.374E-03 0.445E+02 -.103E+02 0.215E+02 -.512E+02 0.120E+02 -.253E+02 0.664E+01 -.174E+01 0.385E+01 0.228E-03 0.253E-04 0.607E-03 -.445E+02 -.103E+02 -.215E+02 0.512E+02 0.120E+02 0.253E+02 -.664E+01 -.174E+01 -.385E+01 -.227E-03 0.253E-04 -.607E-03 -.445E+02 0.103E+02 -.215E+02 0.512E+02 -.120E+02 0.253E+02 -.664E+01 0.174E+01 -.385E+01 -.228E-03 -.253E-04 -.607E-03 0.445E+02 0.103E+02 0.215E+02 -.512E+02 -.120E+02 -.253E+02 0.664E+01 0.174E+01 0.385E+01 0.227E-03 -.253E-04 0.607E-03 -.591E+02 0.158E-05 0.161E+02 0.662E+02 0.526E-12 -.186E+02 -.702E+01 -.169E-20 0.246E+01 -.988E-03 -.237E-07 -.309E-03 0.591E+02 -.158E-05 -.161E+02 -.662E+02 -.462E-12 0.186E+02 0.702E+01 0.169E-20 -.246E+01 0.988E-03 0.237E-07 0.309E-03 0.133E+02 0.571E-06 -.795E+02 -.137E+02 0.175E-12 0.876E+02 0.429E+00 0.000E+00 -.811E+01 -.624E-04 -.469E-07 -.188E-03 -.133E+02 -.571E-06 0.795E+02 0.137E+02 -.162E-12 -.876E+02 -.429E+00 0.000E+00 0.811E+01 0.624E-04 0.469E-07 0.188E-03 ----------------------------------------------------------------------------------------------- -.112E-09 -.103E-09 0.204E-10 -.112E-12 0.438E-13 0.995E-13 0.189E-14 0.888E-15 -.355E-14 -.154E-11 -.174E-10 -.302E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37603 0.00000 3.88794 -0.005598 0.000000 0.008896 5.49777 0.00000 5.44894 0.005598 0.000000 -0.008896 2.97800 0.00000 8.78789 0.000698 0.000000 0.003607 15.89580 0.00000 0.54899 -0.000698 0.000000 -0.003607 22.86372 4.94977 7.82650 -0.002147 -0.003228 -0.005138 15.74358 4.94977 1.41116 0.002147 -0.003228 0.005138 5.87683 3.04931 1.46077 0.002147 0.003228 0.005138 12.99697 3.04931 7.87611 -0.002147 0.003228 -0.005138 9.43690 0.00000 4.66844 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50353 3.99954 4.69325 0.000000 0.000000 0.000000 14.37028 3.99954 4.64364 0.000000 0.000000 0.000000 19.55348 4.00403 2.20937 -0.004049 0.008881 0.006650 19.05381 4.00403 7.02829 0.004049 0.008881 -0.006650 9.18707 3.99505 7.07790 0.004049 -0.008881 -0.006650 9.68674 3.99505 2.25898 -0.004049 -0.008881 0.006650 21.18891 5.28253 4.77167 0.076343 0.018094 -0.018367 17.41839 5.28253 4.46599 -0.076343 0.018094 0.018367 7.55164 2.71655 4.51560 -0.076343 -0.018094 0.018367 11.32216 2.71655 4.82128 0.076343 -0.018094 -0.018367 16.94095 2.72870 9.23148 -0.029137 -0.002926 0.002267 21.66635 2.72870 0.00618 0.029137 -0.002926 -0.002267 11.79960 5.27037 0.05579 0.029137 0.002926 -0.002267 7.07420 5.27037 9.28109 -0.029137 0.002926 0.002267 3.84970 0.00000 2.56868 -0.005542 0.000000 0.008609 15.02410 0.00000 6.76821 0.005542 0.000000 -0.008609 2.23366 0.00000 5.74718 -0.007738 0.000000 0.008136 16.64014 0.00000 3.58971 0.007738 0.000000 -0.008136 23.23026 6.21441 1.15850 0.007077 0.006647 0.006316 15.37704 6.21441 8.07916 -0.007077 0.006647 -0.006316 5.51029 1.78467 8.12877 -0.007077 -0.006647 -0.006316 13.36351 1.78467 1.20811 0.007077 -0.006647 0.006316 20.33439 3.85073 8.58754 0.011638 -0.021143 0.011181 18.27291 3.85073 0.65012 -0.011638 -0.021143 -0.011181 8.40617 4.14835 0.69973 -0.011638 0.021143 -0.011181 10.46764 4.14835 8.63715 0.011638 0.021143 0.011181 20.77609 4.15641 3.90347 -0.035993 -0.032984 -0.034142 17.83121 4.15641 5.33419 0.035993 -0.032984 0.034142 7.96446 3.84267 5.38380 0.035993 0.032984 0.034142 10.90934 3.84267 3.95308 -0.035993 0.032984 -0.034142 20.61228 5.12254 6.11757 -0.031876 -0.000788 0.047661 17.99501 5.12254 3.12009 0.031876 -0.000788 -0.047661 8.12827 2.87654 3.16970 0.031876 0.000788 -0.047661 10.74554 2.87654 6.16718 -0.031876 0.000788 0.047661 20.74661 6.58082 4.15683 -0.005413 0.012014 -0.009401 17.86069 6.58082 5.08082 0.005413 0.012014 0.009401 7.99394 1.41826 5.13044 0.005413 -0.012014 0.009401 10.87986 1.41826 4.20645 -0.005413 -0.012014 -0.009401 20.29158 1.43563 8.87051 0.012066 0.022900 0.003402 18.31572 1.43563 0.36715 -0.012066 0.022900 -0.003402 8.44897 6.56345 0.41676 -0.012066 -0.022900 -0.003402 10.42483 6.56345 8.92012 0.012066 -0.022900 0.003402 21.13648 2.92809 1.39018 0.009726 -0.009263 -0.009244 17.47082 2.92809 7.84748 -0.009726 -0.009263 0.009244 7.60407 5.07099 7.89709 -0.009726 0.009263 0.009244 11.26974 5.07099 1.43979 0.009726 0.009263 -0.009244 22.67577 5.35303 4.86971 -0.005748 0.008160 0.005443 15.93153 5.35303 4.36794 0.005748 0.008160 -0.005443 6.06478 2.64605 4.41756 0.005748 -0.008160 -0.005443 12.80902 2.64605 4.91933 -0.005748 -0.008160 0.005443 3.40474 2.68471 0.12121 -0.067309 0.002748 -0.008043 15.46906 2.68471 9.21567 0.067309 0.002748 0.008043 25.33581 5.31437 9.16606 0.067309 -0.002748 0.008043 13.27149 5.31437 0.07160 -0.067309 -0.002748 -0.008043 0.69276 0.00000 1.96429 -0.012755 0.000000 -0.007507 18.18104 0.00000 7.37259 0.012755 0.000000 0.007507 9.97283 0.00000 6.62414 -0.007379 0.000000 -0.021752 8.90097 0.00000 2.71274 0.007379 0.000000 0.021752 3.60918 2.74733 6.08291 -0.010316 -0.030738 0.004639 15.26463 2.74733 3.25398 0.010316 -0.030738 -0.004639 25.13137 5.25175 3.20436 0.010316 0.030738 -0.004639 13.47592 5.25175 6.03329 -0.010316 0.030738 0.004639 20.25698 5.81995 1.52746 -0.005358 0.008450 -0.011346 18.35032 5.81995 7.71020 0.005358 0.008450 0.011346 8.48357 2.17912 7.75981 0.005358 -0.008450 0.011346 10.39023 2.17912 1.57707 -0.005358 -0.008450 -0.011346 19.74941 2.26930 6.12108 -0.021402 0.013494 -0.013194 18.85789 2.26930 3.11657 0.021402 0.013494 0.013194 8.99114 5.72978 3.16619 0.021402 -0.013494 0.013194 9.88266 5.72978 6.17070 -0.021402 -0.013494 -0.013194 3.59105 2.98682 3.17453 -0.019182 0.007022 -0.011924 15.28275 2.98682 6.16235 0.019182 0.007022 0.011924 25.14950 5.01225 6.11274 0.019182 -0.007022 0.011924 13.45780 5.01225 3.12492 -0.019182 -0.007022 -0.011924 12.25184 0.00000 7.87647 -0.005316 0.000000 -0.006199 6.62196 0.00000 1.46041 0.005316 0.000000 0.006199 1.65613 0.00000 2.16241 0.005095 0.000000 0.003755 17.21767 0.00000 7.17447 -0.005095 0.000000 -0.003755 0.23947 0.00000 2.82332 -0.012795 0.000000 0.010142 18.63433 0.00000 6.51356 0.012795 0.000000 -0.010142 10.89308 0.00000 7.01370 0.019773 0.000000 0.010641 7.98072 0.00000 2.32318 -0.019773 0.000000 -0.010641 9.38535 0.00000 7.39769 -0.006744 0.000000 0.020983 9.48845 0.00000 1.93920 0.006744 0.000000 -0.020983 4.23690 2.44560 6.80936 0.000995 0.004105 0.005175 14.63690 2.44560 2.52753 -0.000995 0.004105 -0.005175 24.50365 5.55347 2.47791 -0.000995 -0.004105 -0.005175 14.10365 5.55347 6.75974 0.000995 -0.004105 0.005175 3.08255 1.93834 5.84970 0.015476 0.026224 0.004123 15.79125 1.93834 3.48718 -0.015476 0.026224 -0.004123 25.65800 6.06074 3.43757 -0.015476 -0.026224 -0.004123 12.94930 6.06074 5.80009 0.015476 -0.026224 0.004123 21.14300 5.77707 1.09047 0.000133 -0.004858 0.003229 17.46430 5.77707 8.14718 -0.000133 -0.004858 -0.003229 7.59755 2.22200 8.19680 -0.000133 0.004858 -0.003229 11.27625 2.22200 1.14009 0.000133 0.004858 0.003229 20.45001 6.27043 2.38587 0.003759 -0.002602 0.008682 18.15729 6.27043 6.85178 -0.003759 -0.002602 -0.008682 8.29054 1.72864 6.90140 -0.003759 0.002602 -0.008682 10.58326 1.72864 2.43549 0.003759 0.002602 0.008682 20.32457 2.36546 5.33778 0.002415 0.013878 -0.018715 18.28273 2.36546 3.89988 -0.002415 0.013878 0.018715 8.41598 5.63362 3.94949 -0.002415 -0.013878 0.018715 10.45782 5.63362 5.38739 0.002415 -0.013878 -0.018715 20.22060 1.69199 6.75777 0.028063 -0.020351 0.004854 18.38670 1.69199 2.47988 -0.028063 -0.020351 -0.004854 8.51995 6.30708 2.52950 -0.028063 0.020351 -0.004854 10.35385 6.30708 6.80739 0.028063 0.020351 0.004854 3.67009 2.00290 3.10263 0.007808 -0.010038 0.002097 15.20371 2.00290 6.23425 -0.007808 -0.010038 -0.002097 25.07046 5.99618 6.18464 -0.007808 0.010038 -0.002097 13.53684 5.99618 3.05302 0.007808 0.010038 0.002097 22.48760 3.19289 2.58922 0.014812 0.003239 0.010784 16.11970 3.19289 6.64844 -0.014812 0.003239 -0.010784 6.25295 4.80619 6.69805 -0.014812 -0.003239 -0.010784 12.62085 4.80619 2.63884 0.014812 -0.003239 0.010784 13.19911 0.00000 7.57668 0.007433 0.000000 -0.001074 5.67469 0.00000 1.76021 -0.007433 0.000000 0.001074 12.22768 0.00000 8.85763 0.003132 0.000000 0.010698 6.64612 0.00000 0.47926 -0.003132 0.000000 -0.010698 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2291224319 eV energy without entropy= -689.2291224319 energy(sigma->0) = -689.22912243 d Force = 0.6328968E-03[ 0.284E-03, 0.982E-03] d Energy = 0.6731505E-03-0.403E-04 d Force =-0.1685813E+01[-0.169E+01,-0.168E+01] d Ewald =-0.1186326E+01-0.499E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5923124E-03 (-0.1910053E-01) number of electron 559.9999971 magnetization augmentation part 35.1145914 magnetization free energy = -0.676534941606E+03 energy without entropy= -0.676534941606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3735104E-03 (-0.4166377E-03) number of electron 559.9999971 magnetization augmentation part 35.1152153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8694 0.8694 free energy = -0.676535315116E+03 energy without entropy= -0.676535315116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1380331E-04 (-0.8445990E-05) number of electron 559.9999971 magnetization augmentation part 35.1151273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4664 1.0178 1.9151 free energy = -0.676535301313E+03 energy without entropy= -0.676535301313E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3149544E-06 (-0.6872958E-05) number of electron 559.9999971 magnetization augmentation part 35.1151273 magnetization free energy = -0.676535301628E+03 energy without entropy= -0.676535301628E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2843 2 -35.2843 3 -34.8941 4 -34.8941 5 -34.8041 6 -34.8041 7 -34.8041 8 -34.8041 9 -38.9045 10 -38.9214 11 -38.8409 12 -38.8409 13 -38.8306 14 -38.8306 15 -38.8306 16 -38.8306 17 -95.0271 18 -95.0271 19 -95.0271 20 -95.0271 21 -94.6773 22 -94.6773 23 -94.6773 24 -94.6773 25 -93.7629 26 -93.7629 27 -93.2431 28 -93.2431 29 -93.1001 30 -93.1001 31 -93.1001 32 -93.1001 33 -74.2625 34 -74.2625 35 -74.2625 36 -74.2625 37 -74.5550 38 -74.5550 39 -74.5550 40 -74.5550 41 -74.5012 42 -74.5011 43 -74.5012 44 -74.5011 45 -74.7134 46 -74.7134 47 -74.7134 48 -74.7134 49 -74.3769 50 -74.3769 51 -74.3769 52 -74.3769 53 -74.3524 54 -74.3524 55 -74.3524 56 -74.3524 57 -74.6029 58 -74.6029 59 -74.6029 60 -74.6029 61 -74.0149 62 -74.0149 63 -74.0149 64 -74.0149 65 -75.0207 66 -75.0207 67 -74.7038 68 -74.7038 69 -74.9493 70 -74.9493 71 -74.9493 72 -74.9493 73 -74.6867 74 -74.6867 75 -74.6867 76 -74.6867 77 -75.2879 78 -75.2879 79 -75.2879 80 -75.2879 81 -74.9336 82 -74.9336 83 -74.9336 84 -74.9336 85 -74.9453 86 -74.9453 87 -38.5224 88 -38.5224 89 -38.9541 90 -38.9541 91 -37.8486 92 -37.8486 93 -38.7848 94 -38.7848 95 -38.0850 96 -38.0850 97 -38.0850 98 -38.0850 99 -38.4099 100 -38.4100 101 -38.4099 102 -38.4100 103 -38.0771 104 -38.0771 105 -38.0771 106 -38.0771 107 -38.3119 108 -38.3119 109 -38.3119 110 -38.3119 111 -38.9538 112 -38.9539 113 -38.9538 114 -38.9539 115 -38.8272 116 -38.8273 117 -38.8272 118 -38.8273 119 -38.4306 120 -38.4306 121 -38.4306 122 -38.4306 123 -38.2239 124 -38.2239 125 -38.2239 126 -38.2239 127 -38.4292 128 -38.4292 129 -38.5970 130 -38.5970 E-fermi : -0.0536 XC(G=0): -8.6644 alpha+bet : -7.9134 Fermi energy: -0.0535525733 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0080 2.00000 2 -28.0080 2.00000 3 -27.6377 2.00000 4 -27.6376 2.00000 5 -27.5425 2.00000 6 -27.5424 2.00000 7 -27.5361 2.00000 8 -27.5360 2.00000 9 -23.4878 2.00000 10 -23.4782 2.00000 11 -23.4180 2.00000 12 -23.4147 2.00000 13 -23.0996 2.00000 14 -23.0941 2.00000 15 -23.0408 2.00000 16 -23.0360 2.00000 17 -20.0460 2.00000 18 -20.0199 2.00000 19 -19.9660 2.00000 20 -19.9346 2.00000 21 -19.7971 2.00000 22 -19.7763 2.00000 23 -19.7372 2.00000 24 -19.7340 2.00000 25 -19.6963 2.00000 26 -19.6702 2.00000 27 -19.6292 2.00000 28 -19.6259 2.00000 29 -19.5660 2.00000 30 -19.5596 2.00000 31 -19.5484 2.00000 32 -19.5367 2.00000 33 -19.5357 2.00000 34 -19.5003 2.00000 35 -19.4961 2.00000 36 -19.4896 2.00000 37 -19.3173 2.00000 38 -19.2862 2.00000 39 -19.2424 2.00000 40 -19.2368 2.00000 41 -19.2337 2.00000 42 -19.2243 2.00000 43 -19.1944 2.00000 44 -19.1918 2.00000 45 -19.1891 2.00000 46 -19.1788 2.00000 47 -19.1272 2.00000 48 -19.1201 2.00000 49 -19.0950 2.00000 50 -19.0628 2.00000 51 -18.9494 2.00000 52 -18.9098 2.00000 53 -18.9079 2.00000 54 -18.8990 2.00000 55 -18.8644 2.00000 56 -18.8476 2.00000 57 -18.8450 2.00000 58 -18.8423 2.00000 59 -18.8027 2.00000 60 -18.7846 2.00000 61 -18.7480 2.00000 62 -18.7261 2.00000 63 -13.4399 2.00000 64 -13.4384 2.00000 65 -12.8824 2.00000 66 -12.8761 2.00000 67 -12.8356 2.00000 68 -12.8319 2.00000 69 -12.7386 2.00000 70 -12.7361 2.00000 71 -11.5204 2.00000 72 -11.5202 2.00000 73 -11.5128 2.00000 74 -11.5105 2.00000 75 -11.4812 2.00000 76 -11.4812 2.00000 77 -11.1787 2.00000 78 -11.1735 2.00000 79 -11.1519 2.00000 80 -11.1466 2.00000 81 -11.1458 2.00000 82 -11.1417 2.00000 83 -11.1216 2.00000 84 -11.1180 2.00000 85 -11.0923 2.00000 86 -11.0888 2.00000 87 -11.0639 2.00000 88 -11.0598 2.00000 89 -11.0396 2.00000 90 -11.0354 2.00000 91 -11.0335 2.00000 92 -11.0333 2.00000 93 -11.0238 2.00000 94 -11.0218 2.00000 95 -9.4951 2.00000 96 -9.3159 2.00000 97 -9.2840 2.00000 98 -9.1084 2.00000 99 -9.0514 2.00000 100 -8.8100 2.00000 101 -8.8050 2.00000 102 -8.6592 2.00000 103 -8.1133 2.00000 104 -7.9692 2.00000 105 -7.8592 2.00000 106 -7.7239 2.00000 107 -7.6966 2.00000 108 -7.6921 2.00000 109 -7.6652 2.00000 110 -7.6321 2.00000 111 -7.5890 2.00000 112 -7.5248 2.00000 113 -7.4745 2.00000 114 -7.4621 2.00000 115 -7.4477 2.00000 116 -7.4358 2.00000 117 -7.4070 2.00000 118 -7.3391 2.00000 119 -7.3357 2.00000 120 -7.3019 2.00000 121 -7.2537 2.00000 122 -7.1880 2.00000 123 -7.1646 2.00000 124 -7.0697 2.00000 125 -7.0295 2.00000 126 -6.9746 2.00000 127 -6.9667 2.00000 128 -6.8510 2.00000 129 -6.7941 2.00000 130 -6.7384 2.00000 131 -6.6525 2.00000 132 -6.6485 2.00000 133 -6.6410 2.00000 134 -6.5963 2.00000 135 -6.5667 2.00000 136 -6.5307 2.00000 137 -6.3783 2.00000 138 -6.3730 2.00000 139 -6.3248 2.00000 140 -6.2417 2.00000 141 -6.2163 2.00000 142 -6.1874 2.00000 143 -6.0968 2.00000 144 -6.0868 2.00000 145 -5.9324 2.00000 146 -5.9312 2.00000 147 -5.7458 2.00000 148 -5.7029 2.00000 149 -5.3650 2.00000 150 -5.3269 2.00000 151 -5.1879 2.00000 152 -5.1667 2.00000 153 -4.9542 2.00000 154 -4.8759 2.00000 155 -4.8703 2.00000 156 -4.8470 2.00000 157 -4.7752 2.00000 158 -4.7053 2.00000 159 -4.6730 2.00000 160 -4.6054 2.00000 161 -4.6016 2.00000 162 -4.5658 2.00000 163 -4.4539 2.00000 164 -4.4498 2.00000 165 -4.3431 2.00000 166 -4.3104 2.00000 167 -4.1486 2.00000 168 -4.1341 2.00000 169 -3.8387 2.00000 170 -3.7584 2.00000 171 -3.7442 2.00000 172 -3.7200 2.00000 173 -3.6559 2.00000 174 -3.6145 2.00000 175 -3.5456 2.00000 176 -3.4976 2.00000 177 -3.4905 2.00000 178 -3.4510 2.00000 179 -3.4280 2.00000 180 -3.3647 2.00000 181 -3.2710 2.00000 182 -3.2709 2.00000 183 -3.2373 2.00000 184 -3.2267 2.00000 185 -3.2208 2.00000 186 -3.1961 2.00000 187 -3.1842 2.00000 188 -3.1503 2.00000 189 -3.1276 2.00000 190 -3.0990 2.00000 191 -3.0777 2.00000 192 -2.9993 2.00000 193 -2.9856 2.00000 194 -2.9819 2.00000 195 -2.9079 2.00000 196 -2.8652 2.00000 197 -2.8339 2.00000 198 -2.8231 2.00000 199 -2.8184 2.00000 200 -2.7551 2.00000 201 -2.7432 2.00000 202 -2.6956 2.00000 203 -2.5770 2.00000 204 -2.5599 2.00000 205 -2.5508 2.00000 206 -2.5179 2.00000 207 -2.5143 2.00000 208 -2.4962 2.00000 209 -2.3988 2.00000 210 -2.3761 2.00000 211 -2.3321 2.00000 212 -2.3144 2.00000 213 -2.2716 2.00000 214 -2.2464 2.00000 215 -2.2378 2.00000 216 -2.2353 2.00000 217 -2.1573 2.00000 218 -2.1306 2.00000 219 -2.0845 2.00000 220 -2.0214 2.00000 221 -1.9597 2.00000 222 -1.9575 2.00000 223 -1.9091 2.00000 224 -1.7754 2.00000 225 -1.7729 2.00000 226 -1.7513 2.00000 227 -1.7416 2.00000 228 -1.7065 2.00000 229 -1.5974 2.00000 230 -1.5853 2.00000 231 -1.5583 2.00000 232 -1.5491 2.00000 233 -1.5112 2.00000 234 -1.5009 2.00000 235 -1.4152 2.00000 236 -1.3935 2.00000 237 -1.3439 2.00000 238 -1.2857 2.00000 239 -1.2762 2.00000 240 -1.2395 2.00000 241 -1.2211 2.00000 242 -1.2038 2.00000 243 -1.2031 2.00000 244 -1.1996 2.00000 245 -1.1520 2.00000 246 -1.1081 2.00000 247 -1.1045 2.00000 248 -1.0816 2.00000 249 -1.0715 2.00000 250 -1.0599 2.00000 251 -1.0491 2.00000 252 -0.9834 2.00000 253 -0.9830 2.00000 254 -0.9652 2.00000 255 -0.9446 2.00000 256 -0.9323 2.00000 257 -0.9188 2.00000 258 -0.8929 2.00000 259 -0.8811 2.00000 260 -0.8705 2.00000 261 -0.8585 2.00000 262 -0.8576 2.00000 263 -0.8461 2.00000 264 -0.8277 2.00000 265 -0.8197 2.00000 266 -0.8124 2.00000 267 -0.7520 2.00000 268 -0.7257 2.00000 269 -0.7200 2.00000 270 -0.7038 2.00000 271 -0.6662 2.00000 272 -0.6602 2.00000 273 -0.6521 2.00000 274 -0.6462 2.00000 275 -0.5745 2.00000 276 -0.5568 2.00000 277 -0.5360 2.00000 278 -0.5296 2.00000 279 -0.3694 2.00000 280 -0.3519 2.00000 281 4.6489 0.00000 282 5.7760 0.00000 283 5.9948 0.00000 284 6.2847 0.00000 285 6.3892 0.00000 286 6.5924 0.00000 287 6.6190 0.00000 288 6.7143 0.00000 289 6.8825 0.00000 290 6.9221 0.00000 291 7.0850 0.00000 292 7.1424 0.00000 293 7.1451 0.00000 294 7.2158 0.00000 295 7.3175 0.00000 296 7.3178 0.00000 297 7.3797 0.00000 298 7.3928 0.00000 299 7.6285 0.00000 300 7.6674 0.00000 301 7.6699 0.00000 302 7.6997 0.00000 303 7.7685 0.00000 304 7.7805 0.00000 305 7.7875 0.00000 306 7.8139 0.00000 307 7.8295 0.00000 308 7.8965 0.00000 309 7.9369 0.00000 310 7.9817 0.00000 311 8.0120 0.00000 312 8.0148 0.00000 313 8.0234 0.00000 314 8.0790 0.00000 315 8.1316 0.00000 316 8.1471 0.00000 317 8.1490 0.00000 318 8.1687 0.00000 319 8.2149 0.00000 320 8.2627 0.00000 321 8.2727 0.00000 322 8.2837 0.00000 323 8.3346 0.00000 324 8.4225 0.00000 325 8.4246 0.00000 326 8.4302 0.00000 327 8.4713 0.00000 328 8.4938 0.00000 329 8.5258 0.00000 330 8.6084 0.00000 331 8.6644 0.00000 332 8.6750 0.00000 333 8.6767 0.00000 334 8.6951 0.00000 335 8.7508 0.00000 336 8.7661 0.00000 337 8.7931 0.00000 338 8.8049 0.00000 339 8.9280 0.00000 340 8.9375 0.00000 341 8.9403 0.00000 342 8.9587 0.00000 343 8.9854 0.00000 344 9.0015 0.00000 345 9.0363 0.00000 346 9.0596 0.00000 347 9.1188 0.00000 348 9.1540 0.00000 349 9.1747 0.00000 350 9.1973 0.00000 351 9.2339 0.00000 352 9.2672 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0080 2.00000 2 -28.0080 2.00000 3 -27.6377 2.00000 4 -27.6377 2.00000 5 -27.5425 2.00000 6 -27.5425 2.00000 7 -27.5360 2.00000 8 -27.5360 2.00000 9 -23.4870 2.00000 10 -23.4790 2.00000 11 -23.4188 2.00000 12 -23.4139 2.00000 13 -23.1001 2.00000 14 -23.0935 2.00000 15 -23.0402 2.00000 16 -23.0366 2.00000 17 -20.0457 2.00000 18 -20.0203 2.00000 19 -19.9655 2.00000 20 -19.9353 2.00000 21 -19.7954 2.00000 22 -19.7758 2.00000 23 -19.7373 2.00000 24 -19.7360 2.00000 25 -19.6964 2.00000 26 -19.6686 2.00000 27 -19.6291 2.00000 28 -19.6287 2.00000 29 -19.5641 2.00000 30 -19.5613 2.00000 31 -19.5528 2.00000 32 -19.5372 2.00000 33 -19.5303 2.00000 34 -19.5001 2.00000 35 -19.4943 2.00000 36 -19.4914 2.00000 37 -19.3145 2.00000 38 -19.2887 2.00000 39 -19.2451 2.00000 40 -19.2365 2.00000 41 -19.2306 2.00000 42 -19.2280 2.00000 43 -19.1961 2.00000 44 -19.1923 2.00000 45 -19.1866 2.00000 46 -19.1774 2.00000 47 -19.1263 2.00000 48 -19.1213 2.00000 49 -19.0883 2.00000 50 -19.0683 2.00000 51 -18.9491 2.00000 52 -18.9098 2.00000 53 -18.9086 2.00000 54 -18.8993 2.00000 55 -18.8649 2.00000 56 -18.8468 2.00000 57 -18.8442 2.00000 58 -18.8425 2.00000 59 -18.8028 2.00000 60 -18.7846 2.00000 61 -18.7481 2.00000 62 -18.7262 2.00000 63 -13.4392 2.00000 64 -13.4391 2.00000 65 -12.8798 2.00000 66 -12.8790 2.00000 67 -12.8340 2.00000 68 -12.8335 2.00000 69 -12.7374 2.00000 70 -12.7369 2.00000 71 -11.5206 2.00000 72 -11.5202 2.00000 73 -11.5120 2.00000 74 -11.5112 2.00000 75 -11.4813 2.00000 76 -11.4811 2.00000 77 -11.1765 2.00000 78 -11.1763 2.00000 79 -11.1520 2.00000 80 -11.1518 2.00000 81 -11.1404 2.00000 82 -11.1403 2.00000 83 -11.1211 2.00000 84 -11.1208 2.00000 85 -11.0901 2.00000 86 -11.0901 2.00000 87 -11.0618 2.00000 88 -11.0618 2.00000 89 -11.0380 2.00000 90 -11.0375 2.00000 91 -11.0337 2.00000 92 -11.0335 2.00000 93 -11.0227 2.00000 94 -11.0227 2.00000 95 -9.4863 2.00000 96 -9.3359 2.00000 97 -9.2719 2.00000 98 -9.1363 2.00000 99 -8.9993 2.00000 100 -8.8610 2.00000 101 -8.7786 2.00000 102 -8.6614 2.00000 103 -8.0989 2.00000 104 -7.9935 2.00000 105 -7.8613 2.00000 106 -7.7125 2.00000 107 -7.6984 2.00000 108 -7.6901 2.00000 109 -7.6542 2.00000 110 -7.6466 2.00000 111 -7.5606 2.00000 112 -7.5490 2.00000 113 -7.4907 2.00000 114 -7.4450 2.00000 115 -7.4333 2.00000 116 -7.4315 2.00000 117 -7.3767 2.00000 118 -7.3689 2.00000 119 -7.3245 2.00000 120 -7.3153 2.00000 121 -7.2425 2.00000 122 -7.1810 2.00000 123 -7.1598 2.00000 124 -7.0923 2.00000 125 -7.0185 2.00000 126 -6.9892 2.00000 127 -6.9755 2.00000 128 -6.9352 2.00000 129 -6.7441 2.00000 130 -6.7143 2.00000 131 -6.6759 2.00000 132 -6.6468 2.00000 133 -6.6157 2.00000 134 -6.5703 2.00000 135 -6.5651 2.00000 136 -6.5282 2.00000 137 -6.4222 2.00000 138 -6.3483 2.00000 139 -6.3346 2.00000 140 -6.2336 2.00000 141 -6.2274 2.00000 142 -6.1887 2.00000 143 -6.0916 2.00000 144 -6.0890 2.00000 145 -5.9404 2.00000 146 -5.9216 2.00000 147 -5.7365 2.00000 148 -5.7122 2.00000 149 -5.3544 2.00000 150 -5.3339 2.00000 151 -5.2108 2.00000 152 -5.1630 2.00000 153 -4.9240 2.00000 154 -4.9077 2.00000 155 -4.8470 2.00000 156 -4.8110 2.00000 157 -4.7671 2.00000 158 -4.7423 2.00000 159 -4.6342 2.00000 160 -4.6230 2.00000 161 -4.6002 2.00000 162 -4.5905 2.00000 163 -4.4530 2.00000 164 -4.4434 2.00000 165 -4.3382 2.00000 166 -4.3345 2.00000 167 -4.1574 2.00000 168 -4.1289 2.00000 169 -3.8494 2.00000 170 -3.7720 2.00000 171 -3.7252 2.00000 172 -3.7152 2.00000 173 -3.6474 2.00000 174 -3.6221 2.00000 175 -3.5622 2.00000 176 -3.5273 2.00000 177 -3.4661 2.00000 178 -3.4591 2.00000 179 -3.4197 2.00000 180 -3.3836 2.00000 181 -3.2736 2.00000 182 -3.2449 2.00000 183 -3.2336 2.00000 184 -3.2200 2.00000 185 -3.2001 2.00000 186 -3.1828 2.00000 187 -3.1719 2.00000 188 -3.1687 2.00000 189 -3.1371 2.00000 190 -3.0970 2.00000 191 -3.0786 2.00000 192 -2.9985 2.00000 193 -2.9901 2.00000 194 -2.9621 2.00000 195 -2.9282 2.00000 196 -2.8841 2.00000 197 -2.8727 2.00000 198 -2.8196 2.00000 199 -2.7915 2.00000 200 -2.7353 2.00000 201 -2.7185 2.00000 202 -2.7066 2.00000 203 -2.5657 2.00000 204 -2.5544 2.00000 205 -2.5402 2.00000 206 -2.5257 2.00000 207 -2.5182 2.00000 208 -2.5027 2.00000 209 -2.4101 2.00000 210 -2.3716 2.00000 211 -2.3198 2.00000 212 -2.3186 2.00000 213 -2.2745 2.00000 214 -2.2599 2.00000 215 -2.2193 2.00000 216 -2.2163 2.00000 217 -2.1605 2.00000 218 -2.1396 2.00000 219 -2.1226 2.00000 220 -2.0067 2.00000 221 -1.9681 2.00000 222 -1.9527 2.00000 223 -1.8986 2.00000 224 -1.7856 2.00000 225 -1.7809 2.00000 226 -1.7450 2.00000 227 -1.7326 2.00000 228 -1.7223 2.00000 229 -1.5940 2.00000 230 -1.5911 2.00000 231 -1.5436 2.00000 232 -1.5388 2.00000 233 -1.5239 2.00000 234 -1.4705 2.00000 235 -1.4169 2.00000 236 -1.4071 2.00000 237 -1.3433 2.00000 238 -1.2938 2.00000 239 -1.2820 2.00000 240 -1.2309 2.00000 241 -1.2303 2.00000 242 -1.2068 2.00000 243 -1.1946 2.00000 244 -1.1789 2.00000 245 -1.1535 2.00000 246 -1.1228 2.00000 247 -1.1052 2.00000 248 -1.1019 2.00000 249 -1.0691 2.00000 250 -1.0422 2.00000 251 -1.0288 2.00000 252 -1.0179 2.00000 253 -0.9919 2.00000 254 -0.9699 2.00000 255 -0.9458 2.00000 256 -0.9288 2.00000 257 -0.9227 2.00000 258 -0.9032 2.00000 259 -0.8971 2.00000 260 -0.8739 2.00000 261 -0.8706 2.00000 262 -0.8260 2.00000 263 -0.8230 2.00000 264 -0.8076 2.00000 265 -0.7971 2.00000 266 -0.7867 2.00000 267 -0.7739 2.00000 268 -0.7328 2.00000 269 -0.7269 2.00000 270 -0.7200 2.00000 271 -0.6814 2.00000 272 -0.6565 2.00000 273 -0.6564 2.00000 274 -0.6488 2.00000 275 -0.5772 2.00000 276 -0.5662 2.00000 277 -0.5613 2.00000 278 -0.4731 2.00000 279 -0.3784 2.00000 280 -0.3652 2.00000 281 4.9953 0.00000 282 5.1760 0.00000 283 6.0995 0.00000 284 6.1773 0.00000 285 6.4143 0.00000 286 6.5863 0.00000 287 6.6372 0.00000 288 6.7874 0.00000 289 6.9334 0.00000 290 7.0536 0.00000 291 7.1048 0.00000 292 7.1995 0.00000 293 7.2765 0.00000 294 7.2854 0.00000 295 7.3148 0.00000 296 7.3674 0.00000 297 7.3870 0.00000 298 7.4865 0.00000 299 7.5590 0.00000 300 7.5677 0.00000 301 7.6232 0.00000 302 7.6401 0.00000 303 7.7121 0.00000 304 7.7587 0.00000 305 7.7749 0.00000 306 7.8079 0.00000 307 7.8840 0.00000 308 7.9111 0.00000 309 7.9115 0.00000 310 7.9501 0.00000 311 7.9723 0.00000 312 7.9993 0.00000 313 8.0267 0.00000 314 8.0465 0.00000 315 8.0952 0.00000 316 8.0952 0.00000 317 8.1395 0.00000 318 8.1916 0.00000 319 8.2163 0.00000 320 8.2467 0.00000 321 8.3030 0.00000 322 8.3039 0.00000 323 8.3490 0.00000 324 8.3986 0.00000 325 8.4432 0.00000 326 8.4530 0.00000 327 8.4805 0.00000 328 8.4834 0.00000 329 8.5202 0.00000 330 8.5395 0.00000 331 8.5842 0.00000 332 8.6391 0.00000 333 8.6557 0.00000 334 8.7238 0.00000 335 8.7254 0.00000 336 8.8054 0.00000 337 8.8070 0.00000 338 8.8426 0.00000 339 8.8748 0.00000 340 8.9428 0.00000 341 8.9585 0.00000 342 8.9754 0.00000 343 8.9788 0.00000 344 9.0107 0.00000 345 9.0282 0.00000 346 9.0358 0.00000 347 9.1352 0.00000 348 9.1748 0.00000 349 9.1941 0.00000 350 9.2074 0.00000 351 9.2261 0.00000 352 9.2548 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0080 2.00000 2 -28.0080 2.00000 3 -27.6377 2.00000 4 -27.6376 2.00000 5 -27.5425 2.00000 6 -27.5424 2.00000 7 -27.5361 2.00000 8 -27.5360 2.00000 9 -23.4863 2.00000 10 -23.4798 2.00000 11 -23.4197 2.00000 12 -23.4131 2.00000 13 -23.1007 2.00000 14 -23.0930 2.00000 15 -23.0397 2.00000 16 -23.0372 2.00000 17 -20.0464 2.00000 18 -20.0196 2.00000 19 -19.9657 2.00000 20 -19.9351 2.00000 21 -19.7938 2.00000 22 -19.7759 2.00000 23 -19.7391 2.00000 24 -19.7361 2.00000 25 -19.6967 2.00000 26 -19.6671 2.00000 27 -19.6307 2.00000 28 -19.6295 2.00000 29 -19.5628 2.00000 30 -19.5602 2.00000 31 -19.5584 2.00000 32 -19.5371 2.00000 33 -19.5252 2.00000 34 -19.5028 2.00000 35 -19.4949 2.00000 36 -19.4896 2.00000 37 -19.3107 2.00000 38 -19.2910 2.00000 39 -19.2494 2.00000 40 -19.2379 2.00000 41 -19.2305 2.00000 42 -19.2262 2.00000 43 -19.1987 2.00000 44 -19.1899 2.00000 45 -19.1846 2.00000 46 -19.1781 2.00000 47 -19.1314 2.00000 48 -19.1130 2.00000 49 -19.0840 2.00000 50 -19.0750 2.00000 51 -18.9493 2.00000 52 -18.9090 2.00000 53 -18.9090 2.00000 54 -18.9002 2.00000 55 -18.8655 2.00000 56 -18.8458 2.00000 57 -18.8435 2.00000 58 -18.8432 2.00000 59 -18.8028 2.00000 60 -18.7846 2.00000 61 -18.7484 2.00000 62 -18.7262 2.00000 63 -13.4399 2.00000 64 -13.4384 2.00000 65 -12.8823 2.00000 66 -12.8766 2.00000 67 -12.8349 2.00000 68 -12.8322 2.00000 69 -12.7389 2.00000 70 -12.7355 2.00000 71 -11.5210 2.00000 72 -11.5200 2.00000 73 -11.5119 2.00000 74 -11.5113 2.00000 75 -11.4813 2.00000 76 -11.4810 2.00000 77 -11.1784 2.00000 78 -11.1738 2.00000 79 -11.1514 2.00000 80 -11.1476 2.00000 81 -11.1465 2.00000 82 -11.1411 2.00000 83 -11.1224 2.00000 84 -11.1174 2.00000 85 -11.0918 2.00000 86 -11.0898 2.00000 87 -11.0641 2.00000 88 -11.0595 2.00000 89 -11.0401 2.00000 90 -11.0347 2.00000 91 -11.0344 2.00000 92 -11.0328 2.00000 93 -11.0237 2.00000 94 -11.0219 2.00000 95 -9.4939 2.00000 96 -9.3111 2.00000 97 -9.2759 2.00000 98 -9.1231 2.00000 99 -9.0233 2.00000 100 -8.8489 2.00000 101 -8.8404 2.00000 102 -8.6072 2.00000 103 -8.1049 2.00000 104 -7.9814 2.00000 105 -7.8665 2.00000 106 -7.7426 2.00000 107 -7.6930 2.00000 108 -7.6898 2.00000 109 -7.6535 2.00000 110 -7.6335 2.00000 111 -7.6093 2.00000 112 -7.5001 2.00000 113 -7.4629 2.00000 114 -7.4482 2.00000 115 -7.4315 2.00000 116 -7.4298 2.00000 117 -7.3960 2.00000 118 -7.3517 2.00000 119 -7.3213 2.00000 120 -7.3028 2.00000 121 -7.2408 2.00000 122 -7.2112 2.00000 123 -7.1974 2.00000 124 -7.0931 2.00000 125 -7.0235 2.00000 126 -6.9762 2.00000 127 -6.9523 2.00000 128 -6.8913 2.00000 129 -6.8224 2.00000 130 -6.7451 2.00000 131 -6.6385 2.00000 132 -6.6321 2.00000 133 -6.6143 2.00000 134 -6.5634 2.00000 135 -6.5454 2.00000 136 -6.5393 2.00000 137 -6.4164 2.00000 138 -6.3731 2.00000 139 -6.3321 2.00000 140 -6.2312 2.00000 141 -6.2247 2.00000 142 -6.1823 2.00000 143 -6.1009 2.00000 144 -6.0830 2.00000 145 -5.9507 2.00000 146 -5.9096 2.00000 147 -5.7274 2.00000 148 -5.7213 2.00000 149 -5.3838 2.00000 150 -5.2862 2.00000 151 -5.2333 2.00000 152 -5.1600 2.00000 153 -4.9533 2.00000 154 -4.9004 2.00000 155 -4.8125 2.00000 156 -4.8069 2.00000 157 -4.7815 2.00000 158 -4.6940 2.00000 159 -4.6817 2.00000 160 -4.6036 2.00000 161 -4.5976 2.00000 162 -4.5927 2.00000 163 -4.5231 2.00000 164 -4.3818 2.00000 165 -4.3519 2.00000 166 -4.3410 2.00000 167 -4.1625 2.00000 168 -4.1237 2.00000 169 -3.8645 2.00000 170 -3.7487 2.00000 171 -3.7446 2.00000 172 -3.7076 2.00000 173 -3.6521 2.00000 174 -3.6397 2.00000 175 -3.5308 2.00000 176 -3.5118 2.00000 177 -3.4945 2.00000 178 -3.4345 2.00000 179 -3.4137 2.00000 180 -3.4031 2.00000 181 -3.2944 2.00000 182 -3.2665 2.00000 183 -3.2365 2.00000 184 -3.2185 2.00000 185 -3.1954 2.00000 186 -3.1745 2.00000 187 -3.1733 2.00000 188 -3.1586 2.00000 189 -3.1043 2.00000 190 -3.0968 2.00000 191 -3.0875 2.00000 192 -3.0242 2.00000 193 -3.0058 2.00000 194 -2.9488 2.00000 195 -2.9113 2.00000 196 -2.8799 2.00000 197 -2.8518 2.00000 198 -2.8076 2.00000 199 -2.7922 2.00000 200 -2.7392 2.00000 201 -2.7269 2.00000 202 -2.6866 2.00000 203 -2.5792 2.00000 204 -2.5630 2.00000 205 -2.5467 2.00000 206 -2.5339 2.00000 207 -2.5130 2.00000 208 -2.4845 2.00000 209 -2.4220 2.00000 210 -2.3700 2.00000 211 -2.3360 2.00000 212 -2.2901 2.00000 213 -2.2794 2.00000 214 -2.2736 2.00000 215 -2.2100 2.00000 216 -2.2047 2.00000 217 -2.2004 2.00000 218 -2.1135 2.00000 219 -2.0767 2.00000 220 -2.0333 2.00000 221 -1.9623 2.00000 222 -1.9553 2.00000 223 -1.9119 2.00000 224 -1.7970 2.00000 225 -1.7763 2.00000 226 -1.7679 2.00000 227 -1.7448 2.00000 228 -1.7084 2.00000 229 -1.5997 2.00000 230 -1.5755 2.00000 231 -1.5482 2.00000 232 -1.5307 2.00000 233 -1.5274 2.00000 234 -1.4633 2.00000 235 -1.4141 2.00000 236 -1.4019 2.00000 237 -1.3560 2.00000 238 -1.2901 2.00000 239 -1.2735 2.00000 240 -1.2647 2.00000 241 -1.2401 2.00000 242 -1.2070 2.00000 243 -1.1898 2.00000 244 -1.1856 2.00000 245 -1.1474 2.00000 246 -1.1372 2.00000 247 -1.0883 2.00000 248 -1.0880 2.00000 249 -1.0721 2.00000 250 -1.0483 2.00000 251 -1.0292 2.00000 252 -1.0088 2.00000 253 -0.9740 2.00000 254 -0.9682 2.00000 255 -0.9402 2.00000 256 -0.9172 2.00000 257 -0.9152 2.00000 258 -0.9067 2.00000 259 -0.9052 2.00000 260 -0.8982 2.00000 261 -0.8753 2.00000 262 -0.8377 2.00000 263 -0.8359 2.00000 264 -0.8115 2.00000 265 -0.7995 2.00000 266 -0.7764 2.00000 267 -0.7738 2.00000 268 -0.7269 2.00000 269 -0.7037 2.00000 270 -0.6986 2.00000 271 -0.6922 2.00000 272 -0.6734 2.00000 273 -0.6524 2.00000 274 -0.6523 2.00000 275 -0.5873 2.00000 276 -0.5648 2.00000 277 -0.5612 2.00000 278 -0.4853 2.00000 279 -0.3743 2.00000 280 -0.3545 2.00000 281 5.1747 0.00000 282 5.3936 0.00000 283 5.4433 0.00000 284 5.9783 0.00000 285 6.5261 0.00000 286 6.6617 0.00000 287 6.8632 0.00000 288 6.9372 0.00000 289 6.9546 0.00000 290 7.1148 0.00000 291 7.1261 0.00000 292 7.1413 0.00000 293 7.2567 0.00000 294 7.3421 0.00000 295 7.3623 0.00000 296 7.3837 0.00000 297 7.4091 0.00000 298 7.4598 0.00000 299 7.4617 0.00000 300 7.5454 0.00000 301 7.5594 0.00000 302 7.7324 0.00000 303 7.7520 0.00000 304 7.7566 0.00000 305 7.7732 0.00000 306 7.8205 0.00000 307 7.8459 0.00000 308 7.9121 0.00000 309 7.9288 0.00000 310 7.9376 0.00000 311 7.9628 0.00000 312 7.9742 0.00000 313 8.0438 0.00000 314 8.0489 0.00000 315 8.0683 0.00000 316 8.0983 0.00000 317 8.1418 0.00000 318 8.1440 0.00000 319 8.1814 0.00000 320 8.2391 0.00000 321 8.2502 0.00000 322 8.2524 0.00000 323 8.4030 0.00000 324 8.4144 0.00000 325 8.4409 0.00000 326 8.4443 0.00000 327 8.4852 0.00000 328 8.4907 0.00000 329 8.5785 0.00000 330 8.5802 0.00000 331 8.6276 0.00000 332 8.6782 0.00000 333 8.6940 0.00000 334 8.7493 0.00000 335 8.7531 0.00000 336 8.7884 0.00000 337 8.7943 0.00000 338 8.8058 0.00000 339 8.8216 0.00000 340 8.8433 0.00000 341 8.8974 0.00000 342 8.9017 0.00000 343 8.9227 0.00000 344 9.0282 0.00000 345 9.0504 0.00000 346 9.0543 0.00000 347 9.0581 0.00000 348 9.0915 0.00000 349 9.1251 0.00000 350 9.2162 0.00000 351 9.2359 0.00000 352 9.2405 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0080 2.00000 2 -28.0080 2.00000 3 -27.6377 2.00000 4 -27.6376 2.00000 5 -27.5424 2.00000 6 -27.5424 2.00000 7 -27.5361 2.00000 8 -27.5360 2.00000 9 -23.4875 2.00000 10 -23.4780 2.00000 11 -23.4178 2.00000 12 -23.4146 2.00000 13 -23.0999 2.00000 14 -23.0944 2.00000 15 -23.0409 2.00000 16 -23.0361 2.00000 17 -20.0528 2.00000 18 -20.0276 2.00000 19 -19.9595 2.00000 20 -19.9268 2.00000 21 -19.7917 2.00000 22 -19.7828 2.00000 23 -19.7351 2.00000 24 -19.7318 2.00000 25 -19.6907 2.00000 26 -19.6742 2.00000 27 -19.6292 2.00000 28 -19.6256 2.00000 29 -19.5660 2.00000 30 -19.5591 2.00000 31 -19.5559 2.00000 32 -19.5502 2.00000 33 -19.5318 2.00000 34 -19.4990 2.00000 35 -19.4917 2.00000 36 -19.4783 2.00000 37 -19.3134 2.00000 38 -19.2848 2.00000 39 -19.2420 2.00000 40 -19.2367 2.00000 41 -19.2329 2.00000 42 -19.2251 2.00000 43 -19.1967 2.00000 44 -19.1945 2.00000 45 -19.1884 2.00000 46 -19.1672 2.00000 47 -19.1225 2.00000 48 -19.1214 2.00000 49 -19.1025 2.00000 50 -19.0676 2.00000 51 -18.9487 2.00000 52 -18.9120 2.00000 53 -18.9091 2.00000 54 -18.9015 2.00000 55 -18.8646 2.00000 56 -18.8474 2.00000 57 -18.8455 2.00000 58 -18.8454 2.00000 59 -18.8021 2.00000 60 -18.7838 2.00000 61 -18.7479 2.00000 62 -18.7260 2.00000 63 -13.4424 2.00000 64 -13.4419 2.00000 65 -12.8842 2.00000 66 -12.8786 2.00000 67 -12.8255 2.00000 68 -12.8243 2.00000 69 -12.7391 2.00000 70 -12.7348 2.00000 71 -11.5214 2.00000 72 -11.5208 2.00000 73 -11.5128 2.00000 74 -11.5110 2.00000 75 -11.4842 2.00000 76 -11.4836 2.00000 77 -11.1793 2.00000 78 -11.1742 2.00000 79 -11.1524 2.00000 80 -11.1469 2.00000 81 -11.1455 2.00000 82 -11.1416 2.00000 83 -11.1232 2.00000 84 -11.1187 2.00000 85 -11.0921 2.00000 86 -11.0886 2.00000 87 -11.0641 2.00000 88 -11.0596 2.00000 89 -11.0386 2.00000 90 -11.0356 2.00000 91 -11.0350 2.00000 92 -11.0333 2.00000 93 -11.0240 2.00000 94 -11.0215 2.00000 95 -9.4583 2.00000 96 -9.2652 2.00000 97 -9.2438 2.00000 98 -9.0796 2.00000 99 -9.0603 2.00000 100 -8.8758 2.00000 101 -8.8732 2.00000 102 -8.7160 2.00000 103 -8.0772 2.00000 104 -8.0080 2.00000 105 -7.9178 2.00000 106 -7.7210 2.00000 107 -7.7140 2.00000 108 -7.6835 2.00000 109 -7.6632 2.00000 110 -7.6288 2.00000 111 -7.5976 2.00000 112 -7.5144 2.00000 113 -7.4922 2.00000 114 -7.4568 2.00000 115 -7.4343 2.00000 116 -7.4206 2.00000 117 -7.4025 2.00000 118 -7.3322 2.00000 119 -7.3124 2.00000 120 -7.2929 2.00000 121 -7.2857 2.00000 122 -7.1974 2.00000 123 -7.1390 2.00000 124 -7.0841 2.00000 125 -7.0419 2.00000 126 -6.9383 2.00000 127 -6.9152 2.00000 128 -6.9011 2.00000 129 -6.7457 2.00000 130 -6.7279 2.00000 131 -6.6699 2.00000 132 -6.6492 2.00000 133 -6.5952 2.00000 134 -6.5913 2.00000 135 -6.5589 2.00000 136 -6.5123 2.00000 137 -6.4077 2.00000 138 -6.3424 2.00000 139 -6.2761 2.00000 140 -6.2740 2.00000 141 -6.2640 2.00000 142 -6.1618 2.00000 143 -6.1330 2.00000 144 -6.1221 2.00000 145 -5.9409 2.00000 146 -5.9216 2.00000 147 -5.7429 2.00000 148 -5.6994 2.00000 149 -5.3709 2.00000 150 -5.2983 2.00000 151 -5.1677 2.00000 152 -5.1442 2.00000 153 -4.9885 2.00000 154 -4.8881 2.00000 155 -4.8555 2.00000 156 -4.8175 2.00000 157 -4.7990 2.00000 158 -4.6866 2.00000 159 -4.6809 2.00000 160 -4.6343 2.00000 161 -4.6089 2.00000 162 -4.5930 2.00000 163 -4.4826 2.00000 164 -4.3768 2.00000 165 -4.3183 2.00000 166 -4.2794 2.00000 167 -4.2399 2.00000 168 -4.2116 2.00000 169 -3.8234 2.00000 170 -3.8194 2.00000 171 -3.7790 2.00000 172 -3.6786 2.00000 173 -3.6125 2.00000 174 -3.5830 2.00000 175 -3.5194 2.00000 176 -3.4775 2.00000 177 -3.3947 2.00000 178 -3.3716 2.00000 179 -3.3623 2.00000 180 -3.3015 2.00000 181 -3.2867 2.00000 182 -3.2740 2.00000 183 -3.2164 2.00000 184 -3.1996 2.00000 185 -3.1981 2.00000 186 -3.1958 2.00000 187 -3.1502 2.00000 188 -3.1495 2.00000 189 -3.1380 2.00000 190 -3.1209 2.00000 191 -3.0730 2.00000 192 -3.0515 2.00000 193 -3.0428 2.00000 194 -2.9806 2.00000 195 -2.9366 2.00000 196 -2.9214 2.00000 197 -2.8889 2.00000 198 -2.8683 2.00000 199 -2.8103 2.00000 200 -2.7663 2.00000 201 -2.7454 2.00000 202 -2.6684 2.00000 203 -2.6192 2.00000 204 -2.6019 2.00000 205 -2.6014 2.00000 206 -2.5947 2.00000 207 -2.5278 2.00000 208 -2.5124 2.00000 209 -2.3950 2.00000 210 -2.3825 2.00000 211 -2.3359 2.00000 212 -2.3346 2.00000 213 -2.2437 2.00000 214 -2.2437 2.00000 215 -2.2087 2.00000 216 -2.1910 2.00000 217 -2.1528 2.00000 218 -2.0431 2.00000 219 -2.0132 2.00000 220 -2.0101 2.00000 221 -1.9579 2.00000 222 -1.9533 2.00000 223 -1.8668 2.00000 224 -1.7845 2.00000 225 -1.7583 2.00000 226 -1.7532 2.00000 227 -1.7523 2.00000 228 -1.7469 2.00000 229 -1.5672 2.00000 230 -1.5639 2.00000 231 -1.5454 2.00000 232 -1.5448 2.00000 233 -1.5218 2.00000 234 -1.4903 2.00000 235 -1.4377 2.00000 236 -1.4150 2.00000 237 -1.3449 2.00000 238 -1.3142 2.00000 239 -1.2845 2.00000 240 -1.2398 2.00000 241 -1.2103 2.00000 242 -1.2008 2.00000 243 -1.1937 2.00000 244 -1.1887 2.00000 245 -1.1569 2.00000 246 -1.1303 2.00000 247 -1.0926 2.00000 248 -1.0803 2.00000 249 -1.0667 2.00000 250 -1.0410 2.00000 251 -1.0093 2.00000 252 -1.0085 2.00000 253 -0.9817 2.00000 254 -0.9503 2.00000 255 -0.9412 2.00000 256 -0.9405 2.00000 257 -0.9186 2.00000 258 -0.9184 2.00000 259 -0.9028 2.00000 260 -0.9020 2.00000 261 -0.8684 2.00000 262 -0.8660 2.00000 263 -0.8507 2.00000 264 -0.8346 2.00000 265 -0.8189 2.00000 266 -0.7932 2.00000 267 -0.7581 2.00000 268 -0.7476 2.00000 269 -0.7385 2.00000 270 -0.7329 2.00000 271 -0.7321 2.00000 272 -0.6646 2.00000 273 -0.6488 2.00000 274 -0.6459 2.00000 275 -0.5769 2.00000 276 -0.5556 2.00000 277 -0.5548 2.00000 278 -0.5237 2.00000 279 -0.3727 2.00000 280 -0.3445 2.00000 281 5.2096 0.00000 282 5.4625 0.00000 283 6.2121 0.00000 284 6.2224 0.00000 285 6.3524 0.00000 286 6.4254 0.00000 287 6.5604 0.00000 288 6.7703 0.00000 289 6.7971 0.00000 290 6.8763 0.00000 291 7.0267 0.00000 292 7.0652 0.00000 293 7.1274 0.00000 294 7.1325 0.00000 295 7.2619 0.00000 296 7.3164 0.00000 297 7.3307 0.00000 298 7.3583 0.00000 299 7.3819 0.00000 300 7.6108 0.00000 301 7.6176 0.00000 302 7.6352 0.00000 303 7.7418 0.00000 304 7.7585 0.00000 305 7.7804 0.00000 306 7.8405 0.00000 307 7.8795 0.00000 308 7.9337 0.00000 309 7.9599 0.00000 310 8.0395 0.00000 311 8.0462 0.00000 312 8.0491 0.00000 313 8.0837 0.00000 314 8.0841 0.00000 315 8.1164 0.00000 316 8.1591 0.00000 317 8.2268 0.00000 318 8.2374 0.00000 319 8.2506 0.00000 320 8.2906 0.00000 321 8.3313 0.00000 322 8.3745 0.00000 323 8.3933 0.00000 324 8.4007 0.00000 325 8.4983 0.00000 326 8.5320 0.00000 327 8.5353 0.00000 328 8.5401 0.00000 329 8.5496 0.00000 330 8.5873 0.00000 331 8.5953 0.00000 332 8.7418 0.00000 333 8.7636 0.00000 334 8.7640 0.00000 335 8.7927 0.00000 336 8.7942 0.00000 337 8.8330 0.00000 338 8.8745 0.00000 339 8.8781 0.00000 340 8.9075 0.00000 341 8.9185 0.00000 342 8.9272 0.00000 343 8.9911 0.00000 344 8.9972 0.00000 345 9.0675 0.00000 346 9.0976 0.00000 347 9.1027 0.00000 348 9.1199 0.00000 349 9.1330 0.00000 350 9.1423 0.00000 351 9.2364 0.00000 352 9.2728 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0080 2.00000 2 -28.0080 2.00000 3 -27.6377 2.00000 4 -27.6377 2.00000 5 -27.5424 2.00000 6 -27.5424 2.00000 7 -27.5360 2.00000 8 -27.5360 2.00000 9 -23.4868 2.00000 10 -23.4788 2.00000 11 -23.4187 2.00000 12 -23.4137 2.00000 13 -23.1004 2.00000 14 -23.0938 2.00000 15 -23.0404 2.00000 16 -23.0367 2.00000 17 -20.0526 2.00000 18 -20.0280 2.00000 19 -19.9595 2.00000 20 -19.9274 2.00000 21 -19.7901 2.00000 22 -19.7821 2.00000 23 -19.7352 2.00000 24 -19.7346 2.00000 25 -19.6895 2.00000 26 -19.6749 2.00000 27 -19.6288 2.00000 28 -19.6273 2.00000 29 -19.5657 2.00000 30 -19.5619 2.00000 31 -19.5578 2.00000 32 -19.5462 2.00000 33 -19.5312 2.00000 34 -19.4971 2.00000 35 -19.4955 2.00000 36 -19.4769 2.00000 37 -19.3099 2.00000 38 -19.2881 2.00000 39 -19.2448 2.00000 40 -19.2352 2.00000 41 -19.2305 2.00000 42 -19.2281 2.00000 43 -19.1979 2.00000 44 -19.1938 2.00000 45 -19.1873 2.00000 46 -19.1686 2.00000 47 -19.1267 2.00000 48 -19.1169 2.00000 49 -19.0953 2.00000 50 -19.0730 2.00000 51 -18.9499 2.00000 52 -18.9121 2.00000 53 -18.9084 2.00000 54 -18.9018 2.00000 55 -18.8651 2.00000 56 -18.8469 2.00000 57 -18.8461 2.00000 58 -18.8444 2.00000 59 -18.8023 2.00000 60 -18.7840 2.00000 61 -18.7480 2.00000 62 -18.7262 2.00000 63 -13.4424 2.00000 64 -13.4420 2.00000 65 -12.8816 2.00000 66 -12.8813 2.00000 67 -12.8252 2.00000 68 -12.8245 2.00000 69 -12.7369 2.00000 70 -12.7367 2.00000 71 -11.5214 2.00000 72 -11.5210 2.00000 73 -11.5123 2.00000 74 -11.5115 2.00000 75 -11.4840 2.00000 76 -11.4838 2.00000 77 -11.1771 2.00000 78 -11.1770 2.00000 79 -11.1521 2.00000 80 -11.1517 2.00000 81 -11.1405 2.00000 82 -11.1403 2.00000 83 -11.1223 2.00000 84 -11.1220 2.00000 85 -11.0901 2.00000 86 -11.0900 2.00000 87 -11.0619 2.00000 88 -11.0618 2.00000 89 -11.0373 2.00000 90 -11.0370 2.00000 91 -11.0345 2.00000 92 -11.0343 2.00000 93 -11.0227 2.00000 94 -11.0225 2.00000 95 -9.4582 2.00000 96 -9.2648 2.00000 97 -9.2424 2.00000 98 -9.0753 2.00000 99 -9.0593 2.00000 100 -8.8870 2.00000 101 -8.8733 2.00000 102 -8.7119 2.00000 103 -8.0740 2.00000 104 -8.0117 2.00000 105 -7.9159 2.00000 106 -7.7267 2.00000 107 -7.7220 2.00000 108 -7.6723 2.00000 109 -7.6588 2.00000 110 -7.6256 2.00000 111 -7.5700 2.00000 112 -7.5659 2.00000 113 -7.5208 2.00000 114 -7.4432 2.00000 115 -7.4241 2.00000 116 -7.3972 2.00000 117 -7.3754 2.00000 118 -7.3577 2.00000 119 -7.3057 2.00000 120 -7.2912 2.00000 121 -7.2740 2.00000 122 -7.2002 2.00000 123 -7.1519 2.00000 124 -7.0779 2.00000 125 -7.0665 2.00000 126 -6.9290 2.00000 127 -6.9022 2.00000 128 -6.8922 2.00000 129 -6.7690 2.00000 130 -6.7317 2.00000 131 -6.6780 2.00000 132 -6.6762 2.00000 133 -6.5878 2.00000 134 -6.5655 2.00000 135 -6.5489 2.00000 136 -6.5349 2.00000 137 -6.3890 2.00000 138 -6.3073 2.00000 139 -6.3024 2.00000 140 -6.2803 2.00000 141 -6.2592 2.00000 142 -6.1532 2.00000 143 -6.1501 2.00000 144 -6.1221 2.00000 145 -5.9362 2.00000 146 -5.9247 2.00000 147 -5.7302 2.00000 148 -5.7134 2.00000 149 -5.3459 2.00000 150 -5.3081 2.00000 151 -5.1731 2.00000 152 -5.1657 2.00000 153 -4.9452 2.00000 154 -4.9428 2.00000 155 -4.8264 2.00000 156 -4.8040 2.00000 157 -4.7746 2.00000 158 -4.7439 2.00000 159 -4.6492 2.00000 160 -4.6264 2.00000 161 -4.6241 2.00000 162 -4.5981 2.00000 163 -4.4419 2.00000 164 -4.4317 2.00000 165 -4.3168 2.00000 166 -4.2865 2.00000 167 -4.2452 2.00000 168 -4.2054 2.00000 169 -3.8266 2.00000 170 -3.8246 2.00000 171 -3.7743 2.00000 172 -3.6668 2.00000 173 -3.6021 2.00000 174 -3.5980 2.00000 175 -3.5273 2.00000 176 -3.4646 2.00000 177 -3.3847 2.00000 178 -3.3625 2.00000 179 -3.3534 2.00000 180 -3.3309 2.00000 181 -3.3080 2.00000 182 -3.2565 2.00000 183 -3.2310 2.00000 184 -3.2164 2.00000 185 -3.1951 2.00000 186 -3.1804 2.00000 187 -3.1684 2.00000 188 -3.1339 2.00000 189 -3.1208 2.00000 190 -3.1048 2.00000 191 -3.0755 2.00000 192 -3.0595 2.00000 193 -3.0365 2.00000 194 -2.9698 2.00000 195 -2.9342 2.00000 196 -2.9106 2.00000 197 -2.8748 2.00000 198 -2.8641 2.00000 199 -2.7814 2.00000 200 -2.7745 2.00000 201 -2.7450 2.00000 202 -2.7370 2.00000 203 -2.6239 2.00000 204 -2.6195 2.00000 205 -2.5971 2.00000 206 -2.5758 2.00000 207 -2.5285 2.00000 208 -2.5167 2.00000 209 -2.3870 2.00000 210 -2.3541 2.00000 211 -2.3381 2.00000 212 -2.3308 2.00000 213 -2.2583 2.00000 214 -2.2515 2.00000 215 -2.1917 2.00000 216 -2.1851 2.00000 217 -2.1704 2.00000 218 -2.0586 2.00000 219 -2.0408 2.00000 220 -1.9751 2.00000 221 -1.9634 2.00000 222 -1.9492 2.00000 223 -1.8735 2.00000 224 -1.7748 2.00000 225 -1.7742 2.00000 226 -1.7667 2.00000 227 -1.7581 2.00000 228 -1.7437 2.00000 229 -1.5736 2.00000 230 -1.5574 2.00000 231 -1.5506 2.00000 232 -1.5396 2.00000 233 -1.4975 2.00000 234 -1.4829 2.00000 235 -1.4422 2.00000 236 -1.4078 2.00000 237 -1.3490 2.00000 238 -1.3242 2.00000 239 -1.2828 2.00000 240 -1.2349 2.00000 241 -1.2143 2.00000 242 -1.2009 2.00000 243 -1.1933 2.00000 244 -1.1888 2.00000 245 -1.1472 2.00000 246 -1.1325 2.00000 247 -1.1144 2.00000 248 -1.0709 2.00000 249 -1.0673 2.00000 250 -1.0356 2.00000 251 -1.0139 2.00000 252 -0.9991 2.00000 253 -0.9929 2.00000 254 -0.9826 2.00000 255 -0.9455 2.00000 256 -0.9454 2.00000 257 -0.9214 2.00000 258 -0.9040 2.00000 259 -0.9037 2.00000 260 -0.8853 2.00000 261 -0.8576 2.00000 262 -0.8500 2.00000 263 -0.8306 2.00000 264 -0.8193 2.00000 265 -0.8073 2.00000 266 -0.7980 2.00000 267 -0.7863 2.00000 268 -0.7506 2.00000 269 -0.7353 2.00000 270 -0.7306 2.00000 271 -0.7240 2.00000 272 -0.6786 2.00000 273 -0.6578 2.00000 274 -0.6480 2.00000 275 -0.5910 2.00000 276 -0.5786 2.00000 277 -0.5657 2.00000 278 -0.4693 2.00000 279 -0.3742 2.00000 280 -0.3633 2.00000 281 5.3772 0.00000 282 5.6918 0.00000 283 5.7963 0.00000 284 5.8684 0.00000 285 6.4090 0.00000 286 6.4725 0.00000 287 6.6034 0.00000 288 6.7372 0.00000 289 6.7546 0.00000 290 6.9020 0.00000 291 7.0974 0.00000 292 7.1035 0.00000 293 7.1531 0.00000 294 7.2713 0.00000 295 7.2889 0.00000 296 7.3735 0.00000 297 7.3780 0.00000 298 7.4702 0.00000 299 7.5103 0.00000 300 7.5184 0.00000 301 7.5885 0.00000 302 7.6555 0.00000 303 7.6574 0.00000 304 7.8002 0.00000 305 7.8341 0.00000 306 7.8415 0.00000 307 7.8814 0.00000 308 7.9172 0.00000 309 7.9207 0.00000 310 7.9578 0.00000 311 8.0308 0.00000 312 8.0333 0.00000 313 8.0627 0.00000 314 8.1187 0.00000 315 8.1286 0.00000 316 8.1571 0.00000 317 8.1937 0.00000 318 8.1996 0.00000 319 8.2583 0.00000 320 8.2597 0.00000 321 8.3663 0.00000 322 8.3698 0.00000 323 8.4082 0.00000 324 8.4172 0.00000 325 8.4622 0.00000 326 8.4643 0.00000 327 8.5128 0.00000 328 8.5165 0.00000 329 8.5396 0.00000 330 8.5748 0.00000 331 8.6296 0.00000 332 8.6361 0.00000 333 8.6987 0.00000 334 8.7102 0.00000 335 8.7676 0.00000 336 8.7944 0.00000 337 8.8141 0.00000 338 8.8187 0.00000 339 8.8511 0.00000 340 8.9273 0.00000 341 8.9470 0.00000 342 8.9990 0.00000 343 9.0381 0.00000 344 9.0436 0.00000 345 9.0928 0.00000 346 9.1043 0.00000 347 9.1504 0.00000 348 9.1612 0.00000 349 9.1721 0.00000 350 9.1778 0.00000 351 9.1981 0.00000 352 9.2686 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0080 2.00000 2 -28.0080 2.00000 3 -27.6377 2.00000 4 -27.6376 2.00000 5 -27.5424 2.00000 6 -27.5424 2.00000 7 -27.5361 2.00000 8 -27.5360 2.00000 9 -23.4860 2.00000 10 -23.4796 2.00000 11 -23.4196 2.00000 12 -23.4129 2.00000 13 -23.1010 2.00000 14 -23.0933 2.00000 15 -23.0399 2.00000 16 -23.0373 2.00000 17 -20.0533 2.00000 18 -20.0272 2.00000 19 -19.9598 2.00000 20 -19.9269 2.00000 21 -19.7885 2.00000 22 -19.7826 2.00000 23 -19.7380 2.00000 24 -19.7343 2.00000 25 -19.6874 2.00000 26 -19.6754 2.00000 27 -19.6293 2.00000 28 -19.6279 2.00000 29 -19.5638 2.00000 30 -19.5631 2.00000 31 -19.5612 2.00000 32 -19.5427 2.00000 33 -19.5314 2.00000 34 -19.4993 2.00000 35 -19.4956 2.00000 36 -19.4754 2.00000 37 -19.3058 2.00000 38 -19.2905 2.00000 39 -19.2492 2.00000 40 -19.2359 2.00000 41 -19.2303 2.00000 42 -19.2262 2.00000 43 -19.2005 2.00000 44 -19.1888 2.00000 45 -19.1880 2.00000 46 -19.1709 2.00000 47 -19.1307 2.00000 48 -19.1080 2.00000 49 -19.0923 2.00000 50 -19.0784 2.00000 51 -18.9492 2.00000 52 -18.9121 2.00000 53 -18.9095 2.00000 54 -18.9023 2.00000 55 -18.8658 2.00000 56 -18.8467 2.00000 57 -18.8458 2.00000 58 -18.8437 2.00000 59 -18.8022 2.00000 60 -18.7841 2.00000 61 -18.7481 2.00000 62 -18.7263 2.00000 63 -13.4428 2.00000 64 -13.4415 2.00000 65 -12.8838 2.00000 66 -12.8791 2.00000 67 -12.8263 2.00000 68 -12.8232 2.00000 69 -12.7391 2.00000 70 -12.7346 2.00000 71 -11.5215 2.00000 72 -11.5212 2.00000 73 -11.5136 2.00000 74 -11.5101 2.00000 75 -11.4840 2.00000 76 -11.4838 2.00000 77 -11.1791 2.00000 78 -11.1744 2.00000 79 -11.1520 2.00000 80 -11.1478 2.00000 81 -11.1462 2.00000 82 -11.1410 2.00000 83 -11.1242 2.00000 84 -11.1181 2.00000 85 -11.0917 2.00000 86 -11.0896 2.00000 87 -11.0645 2.00000 88 -11.0591 2.00000 89 -11.0389 2.00000 90 -11.0357 2.00000 91 -11.0352 2.00000 92 -11.0331 2.00000 93 -11.0240 2.00000 94 -11.0213 2.00000 95 -9.4581 2.00000 96 -9.2637 2.00000 97 -9.2402 2.00000 98 -9.0681 2.00000 99 -9.0637 2.00000 100 -8.8881 2.00000 101 -8.8828 2.00000 102 -8.7070 2.00000 103 -8.0777 2.00000 104 -8.0062 2.00000 105 -7.9149 2.00000 106 -7.7479 2.00000 107 -7.7106 2.00000 108 -7.6786 2.00000 109 -7.6540 2.00000 110 -7.6175 2.00000 111 -7.6094 2.00000 112 -7.5195 2.00000 113 -7.4970 2.00000 114 -7.4557 2.00000 115 -7.4331 2.00000 116 -7.4047 2.00000 117 -7.3938 2.00000 118 -7.3238 2.00000 119 -7.3034 2.00000 120 -7.3028 2.00000 121 -7.2731 2.00000 122 -7.1836 2.00000 123 -7.1779 2.00000 124 -7.1016 2.00000 125 -7.0395 2.00000 126 -6.9172 2.00000 127 -6.9009 2.00000 128 -6.8854 2.00000 129 -6.7887 2.00000 130 -6.7529 2.00000 131 -6.6615 2.00000 132 -6.6338 2.00000 133 -6.6322 2.00000 134 -6.6238 2.00000 135 -6.5273 2.00000 136 -6.5047 2.00000 137 -6.3722 2.00000 138 -6.3082 2.00000 139 -6.3026 2.00000 140 -6.2788 2.00000 141 -6.2586 2.00000 142 -6.1805 2.00000 143 -6.1302 2.00000 144 -6.1210 2.00000 145 -5.9520 2.00000 146 -5.9043 2.00000 147 -5.7305 2.00000 148 -5.7213 2.00000 149 -5.3588 2.00000 150 -5.2516 2.00000 151 -5.2115 2.00000 152 -5.1617 2.00000 153 -4.9691 2.00000 154 -4.9364 2.00000 155 -4.8316 2.00000 156 -4.8150 2.00000 157 -4.7840 2.00000 158 -4.6752 2.00000 159 -4.6697 2.00000 160 -4.6289 2.00000 161 -4.6142 2.00000 162 -4.6016 2.00000 163 -4.4866 2.00000 164 -4.4153 2.00000 165 -4.3101 2.00000 166 -4.2947 2.00000 167 -4.2407 2.00000 168 -4.2109 2.00000 169 -3.8250 2.00000 170 -3.8201 2.00000 171 -3.7857 2.00000 172 -3.6619 2.00000 173 -3.6192 2.00000 174 -3.5878 2.00000 175 -3.4923 2.00000 176 -3.4573 2.00000 177 -3.3927 2.00000 178 -3.3660 2.00000 179 -3.3548 2.00000 180 -3.3272 2.00000 181 -3.2992 2.00000 182 -3.2822 2.00000 183 -3.2426 2.00000 184 -3.2087 2.00000 185 -3.1811 2.00000 186 -3.1756 2.00000 187 -3.1581 2.00000 188 -3.1210 2.00000 189 -3.1133 2.00000 190 -3.1015 2.00000 191 -3.0897 2.00000 192 -3.0649 2.00000 193 -3.0316 2.00000 194 -2.9984 2.00000 195 -2.9478 2.00000 196 -2.9373 2.00000 197 -2.8683 2.00000 198 -2.8315 2.00000 199 -2.7891 2.00000 200 -2.7622 2.00000 201 -2.7334 2.00000 202 -2.7289 2.00000 203 -2.6292 2.00000 204 -2.6186 2.00000 205 -2.6046 2.00000 206 -2.5635 2.00000 207 -2.5230 2.00000 208 -2.5088 2.00000 209 -2.4256 2.00000 210 -2.3466 2.00000 211 -2.3278 2.00000 212 -2.3261 2.00000 213 -2.2740 2.00000 214 -2.2415 2.00000 215 -2.2037 2.00000 216 -2.1723 2.00000 217 -2.1645 2.00000 218 -2.0719 2.00000 219 -2.0024 2.00000 220 -1.9988 2.00000 221 -1.9739 2.00000 222 -1.9596 2.00000 223 -1.8768 2.00000 224 -1.7972 2.00000 225 -1.7680 2.00000 226 -1.7638 2.00000 227 -1.7587 2.00000 228 -1.7487 2.00000 229 -1.5685 2.00000 230 -1.5527 2.00000 231 -1.5496 2.00000 232 -1.5412 2.00000 233 -1.4848 2.00000 234 -1.4819 2.00000 235 -1.4346 2.00000 236 -1.4038 2.00000 237 -1.3504 2.00000 238 -1.3117 2.00000 239 -1.2737 2.00000 240 -1.2673 2.00000 241 -1.2249 2.00000 242 -1.2240 2.00000 243 -1.1981 2.00000 244 -1.1909 2.00000 245 -1.1646 2.00000 246 -1.1472 2.00000 247 -1.0926 2.00000 248 -1.0855 2.00000 249 -1.0481 2.00000 250 -1.0234 2.00000 251 -1.0156 2.00000 252 -1.0007 2.00000 253 -0.9643 2.00000 254 -0.9479 2.00000 255 -0.9419 2.00000 256 -0.9227 2.00000 257 -0.9210 2.00000 258 -0.9178 2.00000 259 -0.8980 2.00000 260 -0.8782 2.00000 261 -0.8759 2.00000 262 -0.8713 2.00000 263 -0.8602 2.00000 264 -0.8260 2.00000 265 -0.8215 2.00000 266 -0.7838 2.00000 267 -0.7707 2.00000 268 -0.7409 2.00000 269 -0.7254 2.00000 270 -0.7241 2.00000 271 -0.7192 2.00000 272 -0.6892 2.00000 273 -0.6562 2.00000 274 -0.6504 2.00000 275 -0.6041 2.00000 276 -0.5940 2.00000 277 -0.5586 2.00000 278 -0.4811 2.00000 279 -0.3633 2.00000 280 -0.3581 2.00000 281 5.4613 0.00000 282 5.7178 0.00000 283 5.9477 0.00000 284 5.9818 0.00000 285 6.0444 0.00000 286 6.2241 0.00000 287 6.3507 0.00000 288 6.7199 0.00000 289 7.0013 0.00000 290 7.0067 0.00000 291 7.1557 0.00000 292 7.2213 0.00000 293 7.2219 0.00000 294 7.2752 0.00000 295 7.3342 0.00000 296 7.3907 0.00000 297 7.3917 0.00000 298 7.3931 0.00000 299 7.4566 0.00000 300 7.5903 0.00000 301 7.6262 0.00000 302 7.6705 0.00000 303 7.7494 0.00000 304 7.7630 0.00000 305 7.7888 0.00000 306 7.8568 0.00000 307 7.8928 0.00000 308 7.8954 0.00000 309 7.9167 0.00000 310 7.9838 0.00000 311 8.0125 0.00000 312 8.0472 0.00000 313 8.0836 0.00000 314 8.1031 0.00000 315 8.1477 0.00000 316 8.1560 0.00000 317 8.1564 0.00000 318 8.2282 0.00000 319 8.2340 0.00000 320 8.2637 0.00000 321 8.2954 0.00000 322 8.3352 0.00000 323 8.3487 0.00000 324 8.3746 0.00000 325 8.4154 0.00000 326 8.4456 0.00000 327 8.4536 0.00000 328 8.5524 0.00000 329 8.5628 0.00000 330 8.6244 0.00000 331 8.6338 0.00000 332 8.6845 0.00000 333 8.7156 0.00000 334 8.7634 0.00000 335 8.7714 0.00000 336 8.7720 0.00000 337 8.8086 0.00000 338 8.8730 0.00000 339 8.8781 0.00000 340 8.8879 0.00000 341 8.9125 0.00000 342 8.9299 0.00000 343 8.9640 0.00000 344 9.0407 0.00000 345 9.0485 0.00000 346 9.0926 0.00000 347 9.1834 0.00000 348 9.2019 0.00000 349 9.2094 0.00000 350 9.2226 0.00000 351 9.2566 0.00000 352 9.2750 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.147 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.147 -2.157 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.731 0.000 0.000 -16.486 0.000 0.000 -0.001 -0.001 0.000 -16.734 0.001 0.000 -16.488 0.001 -0.001 -0.001 0.000 0.001 -16.733 0.000 0.001 -16.487 0.000 0.000 -16.486 0.000 0.000 -16.236 0.000 0.000 -0.001 -0.001 0.000 -16.488 0.001 0.000 -16.238 0.001 -0.001 -0.001 0.000 0.001 -16.487 0.000 0.001 -16.238 0.000 0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.017 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.222 0.000 0.089 0.015 0.000 -0.077 -0.001 0.000 0.000 0.000 -0.001 -0.000 0.000 0.000 3.379 0.000 0.000 -1.351 0.000 0.000 0.035 0.009 0.000 0.000 0.000 -0.017 0.089 0.000 3.234 -0.005 0.000 -1.239 0.013 0.000 0.000 0.034 -0.013 -0.006 -0.025 0.015 0.000 -0.005 3.314 0.000 0.013 -1.304 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.351 0.000 0.000 1.335 0.000 0.000 -0.027 -0.008 0.000 0.000 0.000 0.018 -0.077 0.000 -1.239 0.013 0.000 1.253 -0.021 0.000 0.000 -0.027 0.014 0.005 0.025 -0.001 0.000 0.013 -1.304 0.000 -0.021 1.305 0.000 0.000 0.014 0.009 0.011 0.000 0.000 0.035 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.009 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.000 0.000 0.034 -0.018 0.000 -0.027 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.006 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994754 Edisp (eV): -12.69469 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.83164 1159.83164 1159.83164 Ewald -5385.60981 -8312.19415 -7324.50426 -0.00000 -0.00000 406.94570 Hartree 5859.56461 3874.54111 4323.88858 0.00001 0.00005 271.71824 E(xc) -2509.74476 -2514.25834 -2511.17770 0.00014 0.00002 1.24011 Local -8762.21317 -4056.64873 -5297.93006 0.00177 -0.00005 -653.96560 n-local -688.40744 -696.59925 -689.08883 -0.01472 -0.00024 -1.74232 augment 157.25554 170.17586 156.51862 -0.00213 0.00013 -0.81492 Kinetic 10182.91651 10390.20941 10196.39329 0.06256 0.00089 -23.95361 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.80010 -14.84093 -13.54266 -0.00000 0.00000 0.27544 ------------------------------------------------------------------------------------- Total -0.20699 0.21662 0.38861 0.00000 0.00000 -0.29696 in kB -0.22275 0.23312 0.41821 0.00000 0.00000 -0.31958 external pressure = 0.14 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.78 direct lattice vectors reciprocal lattice vectors 19.733046386 0.000000000 -0.099417247 0.050699686 -0.062506552 0.004619518 9.866523193 7.999161485 -0.049708624 0.000000000 0.125013103 0.000000000 -0.859770197 0.000000000 9.436066713 0.000534166 0.000000000 0.106025030 length of vectors 19.733296822 12.701863459 9.475154869 0.080615551 0.125013103 0.106026376 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.144E-04 0.507E+02 0.127E+03 0.637E-11 -.512E+02 0.577E+00 0.271E-19 0.502E+00 -.691E-03 -.740E-07 0.167E-02 0.128E+03 -.144E-04 -.507E+02 -.127E+03 -.633E-11 0.512E+02 -.577E+00 -.271E-19 -.502E+00 0.691E-03 0.740E-07 -.167E-02 -.133E+03 -.685E-05 0.573E+02 0.132E+03 0.626E-11 -.576E+02 0.737E+00 -.847E-21 0.240E+00 0.715E-02 0.292E-06 -.291E-03 0.133E+03 0.685E-05 -.573E+02 -.132E+03 -.625E-11 0.576E+02 -.737E+00 0.847E-21 -.240E+00 -.715E-02 -.292E-06 0.291E-03 -.344E+02 -.765E+02 -.643E+02 0.338E+02 0.759E+02 0.649E+02 0.471E+00 0.583E+00 -.476E+00 0.346E-02 0.934E-03 -.222E-02 0.344E+02 -.765E+02 0.643E+02 -.338E+02 0.759E+02 -.649E+02 -.471E+00 0.583E+00 0.476E+00 -.346E-02 0.934E-03 0.222E-02 0.344E+02 0.765E+02 0.643E+02 -.338E+02 -.759E+02 -.649E+02 -.471E+00 -.583E+00 0.476E+00 -.346E-02 -.934E-03 0.222E-02 -.344E+02 0.765E+02 -.643E+02 0.338E+02 -.759E+02 0.649E+02 0.471E+00 -.583E+00 -.476E+00 0.346E-02 -.934E-03 -.222E-02 -.774E-12 0.462E-13 -.210E-11 0.268E-13 0.978E-14 0.350E-14 0.404E-27 0.000E+00 0.000E+00 0.597E-13 -.463E-12 0.252E-12 -.584E-14 0.135E-12 0.346E-13 -.256E-11 -.162E-13 -.477E-11 0.404E-27 0.000E+00 0.000E+00 0.640E-12 0.191E-12 0.165E-12 -.263E-13 -.520E-13 -.340E-13 0.117E-14 0.183E-12 -.264E-12 0.243E-27 0.000E+00 0.000E+00 0.453E-13 0.633E-12 0.117E-11 -.453E-12 -.418E-12 0.189E-11 -.749E-14 -.195E-12 -.276E-12 -.101E-27 0.000E+00 0.000E+00 -.138E-12 -.452E-12 0.264E-12 -.160E+01 0.181E+01 0.418E+01 0.158E+01 -.168E+01 -.466E+01 0.316E-01 -.100E+00 0.468E+00 -.728E-04 0.735E-03 0.108E-02 0.160E+01 0.181E+01 -.418E+01 -.158E+01 -.168E+01 0.466E+01 -.316E-01 -.100E+00 -.468E+00 0.729E-04 0.735E-03 -.108E-02 0.160E+01 -.181E+01 -.418E+01 -.158E+01 0.168E+01 0.466E+01 -.316E-01 0.100E+00 -.468E+00 0.728E-04 -.735E-03 -.108E-02 -.160E+01 -.181E+01 0.418E+01 0.158E+01 0.168E+01 -.466E+01 0.316E-01 0.100E+00 0.468E+00 -.729E-04 -.735E-03 0.108E-02 -.572E+02 -.123E+01 -.297E+01 0.562E+02 -.545E+00 0.382E+01 0.105E+01 0.179E+01 -.881E+00 0.554E-02 0.461E-02 0.236E-03 0.572E+02 -.123E+01 0.297E+01 -.562E+02 -.545E+00 -.382E+01 -.105E+01 0.179E+01 0.881E+00 -.554E-02 0.461E-02 -.236E-03 0.572E+02 0.123E+01 0.297E+01 -.562E+02 0.545E+00 -.382E+01 -.105E+01 -.179E+01 0.881E+00 -.554E-02 -.461E-02 -.236E-03 -.572E+02 0.123E+01 -.297E+01 0.562E+02 0.545E+00 0.382E+01 0.105E+01 -.179E+01 -.881E+00 0.554E-02 -.461E-02 0.236E-03 0.463E+02 0.291E+01 0.947E+01 -.487E+02 -.189E+01 -.919E+01 0.231E+01 -.100E+01 -.271E+00 -.851E-02 0.195E-02 -.189E-02 -.463E+02 0.291E+01 -.947E+01 0.487E+02 -.189E+01 0.919E+01 -.231E+01 -.100E+01 0.271E+00 0.851E-02 0.195E-02 0.189E-02 -.463E+02 -.291E+01 -.947E+01 0.487E+02 0.189E+01 0.919E+01 -.231E+01 0.100E+01 0.271E+00 0.851E-02 -.195E-02 0.189E-02 0.463E+02 -.291E+01 0.947E+01 -.487E+02 0.189E+01 -.919E+01 0.231E+01 0.100E+01 -.271E+00 -.851E-02 -.195E-02 -.189E-02 0.157E+02 -.660E-05 -.554E+02 -.161E+02 0.284E-11 0.556E+02 0.408E+00 -.542E-19 -.226E+00 0.259E-02 0.429E-06 0.678E-02 -.157E+02 0.660E-05 0.554E+02 0.161E+02 -.290E-11 -.556E+02 -.408E+00 0.542E-19 0.226E+00 -.259E-02 -.429E-06 -.678E-02 0.316E+02 -.594E-05 0.752E+02 -.322E+02 0.351E-11 -.758E+02 0.565E+00 0.000E+00 0.613E+00 0.428E-02 0.272E-06 0.349E-02 -.316E+02 0.594E-05 -.752E+02 0.322E+02 -.350E-11 0.758E+02 -.565E+00 0.000E+00 -.613E+00 -.428E-02 -.272E-06 -.349E-02 0.196E+02 -.800E+02 0.294E+02 -.199E+02 0.802E+02 -.298E+02 0.269E+00 -.120E+00 0.346E+00 0.203E-02 0.936E-03 0.129E-02 -.196E+02 -.800E+02 -.294E+02 0.199E+02 0.802E+02 0.298E+02 -.269E+00 -.120E+00 -.346E+00 -.203E-02 0.936E-03 -.129E-02 -.196E+02 0.800E+02 -.294E+02 0.199E+02 -.802E+02 0.298E+02 -.269E+00 0.120E+00 -.346E+00 -.203E-02 -.936E-03 -.129E-02 0.196E+02 0.800E+02 0.294E+02 -.199E+02 -.802E+02 -.298E+02 0.269E+00 0.120E+00 0.346E+00 0.203E-02 -.936E-03 0.129E-02 0.274E+02 -.215E+03 0.970E+02 -.374E+02 0.250E+03 -.117E+03 0.101E+02 -.355E+02 0.197E+02 0.420E-02 -.263E-04 0.656E-03 -.274E+02 -.215E+03 -.970E+02 0.374E+02 0.250E+03 0.117E+03 -.101E+02 -.355E+02 -.197E+02 -.420E-02 -.264E-04 -.656E-03 -.274E+02 0.215E+03 -.970E+02 0.374E+02 -.250E+03 0.117E+03 -.101E+02 0.355E+02 -.197E+02 -.420E-02 0.263E-04 -.656E-03 0.274E+02 0.215E+03 0.970E+02 -.374E+02 -.250E+03 -.117E+03 0.101E+02 0.355E+02 0.197E+02 0.420E-02 0.264E-04 0.656E-03 0.485E+01 0.225E+03 0.115E+03 -.137E+02 -.261E+03 -.137E+03 0.883E+01 0.360E+02 0.220E+02 0.158E-02 0.281E-03 0.203E-02 -.485E+01 0.225E+03 -.115E+03 0.137E+02 -.261E+03 0.137E+03 -.883E+01 0.360E+02 -.220E+02 -.158E-02 0.281E-03 -.203E-02 -.485E+01 -.225E+03 -.115E+03 0.137E+02 0.261E+03 0.137E+03 -.883E+01 -.360E+02 -.220E+02 -.158E-02 -.281E-03 -.203E-02 0.485E+01 -.225E+03 0.115E+03 -.137E+02 0.261E+03 -.137E+03 0.883E+01 -.360E+02 0.220E+02 0.158E-02 -.281E-03 0.203E-02 0.339E+02 0.337E+01 -.237E+03 -.483E+02 -.429E+01 0.279E+03 0.144E+02 0.909E+00 -.417E+02 0.168E-02 0.153E-02 -.688E-03 -.339E+02 0.337E+01 0.237E+03 0.483E+02 -.429E+01 -.279E+03 -.144E+02 0.909E+00 0.417E+02 -.168E-02 0.153E-02 0.688E-03 -.339E+02 -.337E+01 0.237E+03 0.483E+02 0.429E+01 -.279E+03 -.144E+02 -.909E+00 0.417E+02 -.168E-02 -.153E-02 0.688E-03 0.339E+02 -.337E+01 -.237E+03 -.483E+02 0.429E+01 0.279E+03 0.144E+02 -.909E+00 -.417E+02 0.168E-02 -.153E-02 -.688E-03 -.135E+02 -.202E+03 0.106E+03 0.519E+01 0.236E+03 -.124E+03 0.841E+01 -.340E+02 0.176E+02 0.117E-02 0.546E-02 -.400E-03 0.135E+02 -.202E+03 -.106E+03 -.519E+01 0.236E+03 0.124E+03 -.841E+01 -.340E+02 -.176E+02 -.117E-02 0.546E-02 0.400E-03 0.135E+02 0.202E+03 -.106E+03 -.519E+01 -.236E+03 0.124E+03 -.841E+01 0.340E+02 -.176E+02 -.117E-02 -.546E-02 0.400E-03 -.135E+02 0.202E+03 0.106E+03 0.519E+01 -.236E+03 -.124E+03 0.841E+01 0.340E+02 0.176E+02 0.117E-02 -.546E-02 -.400E-03 0.171E+02 0.196E+03 0.108E+03 -.279E+02 -.229E+03 -.126E+03 0.109E+02 0.328E+02 0.177E+02 0.519E-02 0.460E-02 0.198E-02 -.171E+02 0.196E+03 -.108E+03 0.279E+02 -.229E+03 0.126E+03 -.109E+02 0.328E+02 -.177E+02 -.519E-02 0.460E-02 -.198E-02 -.171E+02 -.196E+03 -.108E+03 0.279E+02 0.229E+03 0.126E+03 -.109E+02 -.328E+02 -.177E+02 -.519E-02 -.460E-02 -.198E-02 0.171E+02 -.196E+03 0.108E+03 -.279E+02 0.229E+03 -.126E+03 0.109E+02 -.328E+02 0.177E+02 0.519E-02 -.460E-02 0.198E-02 0.308E+02 -.190E+01 -.217E+03 -.431E+02 0.301E+01 0.256E+03 0.123E+02 -.112E+01 -.386E+02 0.513E-02 0.979E-03 0.293E-03 -.308E+02 -.190E+01 0.217E+03 0.431E+02 0.301E+01 -.256E+03 -.123E+02 -.112E+01 0.386E+02 -.513E-02 0.979E-03 -.293E-03 -.308E+02 0.190E+01 0.217E+03 0.431E+02 -.301E+01 -.256E+03 -.123E+02 0.112E+01 0.386E+02 -.513E-02 -.979E-03 -.293E-03 0.308E+02 0.190E+01 -.217E+03 -.431E+02 -.301E+01 0.256E+03 0.123E+02 0.112E+01 -.386E+02 0.513E-02 -.979E-03 0.293E-03 -.247E+03 -.489E+02 -.104E+02 0.288E+03 0.554E+02 0.141E+02 -.405E+02 -.643E+01 -.370E+01 0.601E-02 0.194E-02 -.211E-03 0.247E+03 -.489E+02 0.104E+02 -.288E+03 0.554E+02 -.141E+02 0.405E+02 -.643E+01 0.370E+01 -.601E-02 0.194E-02 0.211E-03 0.247E+03 0.489E+02 0.104E+02 -.288E+03 -.554E+02 -.141E+02 0.405E+02 0.643E+01 0.370E+01 -.601E-02 -.194E-02 0.211E-03 -.247E+03 0.489E+02 -.104E+02 0.288E+03 -.554E+02 0.141E+02 -.405E+02 0.643E+01 -.370E+01 0.601E-02 -.194E-02 -.211E-03 -.270E+03 0.181E+02 -.306E+00 0.317E+03 -.193E+02 0.111E+01 -.470E+02 0.125E+01 -.839E+00 0.489E-02 0.855E-03 0.899E-03 0.270E+03 0.181E+02 0.306E+00 -.317E+03 -.193E+02 -.111E+01 0.470E+02 0.125E+01 0.839E+00 -.489E-02 0.854E-03 -.899E-03 0.270E+03 -.181E+02 0.306E+00 -.317E+03 0.193E+02 -.111E+01 0.470E+02 -.125E+01 0.839E+00 -.489E-02 -.855E-03 -.899E-03 -.270E+03 -.181E+02 -.306E+00 0.317E+03 0.193E+02 0.111E+01 -.470E+02 -.125E+01 -.839E+00 0.489E-02 -.854E-03 0.899E-03 -.432E+01 -.180E-05 -.115E+03 -.966E+01 0.294E-11 0.825E+02 0.140E+02 0.271E-19 0.330E+02 0.242E-02 -.250E-06 0.501E-02 0.432E+01 0.180E-05 0.115E+03 0.966E+01 -.299E-11 -.825E+02 -.140E+02 -.271E-19 -.330E+02 -.242E-02 0.250E-06 -.501E-02 0.999E+00 0.262E-05 -.109E+03 -.552E+01 -.609E-11 0.760E+02 0.451E+01 0.271E-19 0.329E+02 0.128E-02 -.674E-07 -.363E-02 -.999E+00 -.262E-05 0.109E+03 0.552E+01 0.612E-11 -.760E+02 -.451E+01 -.271E-19 -.329E+02 -.128E-02 0.674E-07 0.363E-02 0.226E+02 0.530E+02 -.378E-02 -.279E+02 -.208E+02 -.984E+01 0.527E+01 -.323E+02 0.989E+01 0.230E-02 0.108E-03 -.160E-02 -.226E+02 0.530E+02 0.381E-02 0.279E+02 -.208E+02 0.984E+01 -.527E+01 -.323E+02 -.989E+01 -.230E-02 0.108E-03 0.160E-02 -.226E+02 -.530E+02 0.378E-02 0.279E+02 0.208E+02 0.984E+01 -.527E+01 0.323E+02 -.989E+01 -.230E-02 -.108E-03 0.160E-02 0.226E+02 -.530E+02 -.381E-02 -.279E+02 0.208E+02 -.984E+01 0.527E+01 0.323E+02 0.989E+01 0.230E-02 -.108E-03 -.160E-02 0.185E+02 -.106E+03 0.149E+03 -.539E+02 0.990E+02 -.167E+03 0.354E+02 0.682E+01 0.179E+02 0.165E-02 0.275E-02 0.343E-02 -.185E+02 -.106E+03 -.149E+03 0.539E+02 0.990E+02 0.167E+03 -.354E+02 0.682E+01 -.179E+02 -.165E-02 0.275E-02 -.343E-02 -.185E+02 0.106E+03 -.149E+03 0.539E+02 -.990E+02 0.167E+03 -.354E+02 -.682E+01 -.179E+02 -.165E-02 -.275E-02 -.343E-02 0.185E+02 0.106E+03 0.149E+03 -.539E+02 -.990E+02 -.167E+03 0.354E+02 -.682E+01 0.179E+02 0.165E-02 -.275E-02 0.343E-02 0.241E+02 0.119E+03 0.762E+02 -.615E+02 -.109E+03 -.734E+02 0.374E+02 -.106E+02 -.282E+01 0.207E-02 0.209E-02 -.653E-02 -.241E+02 0.119E+03 -.762E+02 0.615E+02 -.109E+03 0.734E+02 -.374E+02 -.106E+02 0.282E+01 -.207E-02 0.209E-02 0.653E-02 -.241E+02 -.119E+03 -.762E+02 0.615E+02 0.109E+03 0.734E+02 -.374E+02 0.106E+02 0.282E+01 -.207E-02 -.209E-02 0.653E-02 0.241E+02 -.119E+03 0.762E+02 -.615E+02 0.109E+03 -.734E+02 0.374E+02 0.106E+02 -.282E+01 0.207E-02 -.209E-02 -.653E-02 -.187E+02 0.349E+02 -.286E+02 0.397E+02 -.128E+02 0.413E+02 -.210E+02 -.221E+02 -.128E+02 0.344E-02 0.103E-02 0.253E-02 0.187E+02 0.349E+02 0.286E+02 -.397E+02 -.128E+02 -.413E+02 0.210E+02 -.221E+02 0.128E+02 -.344E-02 0.104E-02 -.253E-02 0.187E+02 -.349E+02 0.286E+02 -.397E+02 0.128E+02 -.413E+02 0.210E+02 0.221E+02 0.128E+02 -.344E-02 -.103E-02 -.253E-02 -.187E+02 -.349E+02 -.286E+02 0.397E+02 0.128E+02 0.413E+02 -.210E+02 0.221E+02 -.128E+02 0.344E-02 -.104E-02 0.253E-02 0.324E+02 0.830E-05 -.503E+02 -.605E+02 -.362E-11 0.275E+02 0.281E+02 0.000E+00 0.228E+02 0.282E-02 -.106E-06 -.416E-02 -.324E+02 -.830E-05 0.503E+02 0.605E+02 0.363E-11 -.275E+02 -.281E+02 0.000E+00 -.228E+02 -.282E-02 0.106E-06 0.416E-02 -.719E+02 0.641E-05 -.365E+02 0.798E+02 0.723E-12 0.381E+02 -.787E+01 -.847E-21 -.148E+01 0.907E-03 -.486E-07 0.719E-03 0.719E+02 -.641E-05 0.365E+02 -.798E+02 -.166E-12 -.381E+02 0.787E+01 0.847E-21 0.148E+01 -.907E-03 0.486E-07 -.719E-03 0.324E+02 -.565E-06 -.912E+02 -.364E+02 0.407E-12 0.987E+02 0.405E+01 0.000E+00 -.744E+01 0.332E-03 0.392E-07 0.710E-03 -.324E+02 0.565E-06 0.912E+02 0.364E+02 -.422E-12 -.987E+02 -.405E+01 0.000E+00 0.744E+01 -.332E-03 -.392E-07 -.710E-03 -.533E+02 0.359E-05 -.381E+02 0.601E+02 -.707E-12 0.409E+02 -.680E+01 0.000E+00 -.275E+01 0.699E-03 -.795E-08 -.361E-03 0.533E+02 -.359E-05 0.381E+02 -.601E+02 0.708E-12 -.409E+02 0.680E+01 0.000E+00 0.275E+01 -.699E-03 0.795E-08 0.361E-03 0.476E+02 0.812E-06 -.895E+02 -.528E+02 -.209E-11 0.963E+02 0.514E+01 0.000E+00 -.670E+01 -.108E-04 0.804E-08 -.528E-03 -.476E+02 -.812E-06 0.895E+02 0.528E+02 0.210E-11 -.963E+02 -.514E+01 0.000E+00 0.670E+01 0.108E-04 -.804E-08 0.528E-03 -.364E+02 0.276E+02 -.480E+02 0.408E+02 -.295E+02 0.531E+02 -.442E+01 0.195E+01 -.511E+01 0.181E-03 -.585E-04 -.384E-03 0.364E+02 0.276E+02 0.480E+02 -.408E+02 -.295E+02 -.531E+02 0.442E+01 0.195E+01 0.511E+01 -.181E-03 -.586E-04 0.384E-03 0.364E+02 -.276E+02 0.480E+02 -.408E+02 0.295E+02 -.531E+02 0.442E+01 -.195E+01 0.511E+01 -.181E-03 0.585E-04 0.384E-03 -.364E+02 -.276E+02 -.480E+02 0.408E+02 0.295E+02 0.531E+02 -.442E+01 -.195E+01 -.511E+01 0.181E-03 0.586E-04 -.384E-03 0.402E+02 0.656E+02 0.196E+02 -.443E+02 -.717E+02 -.214E+02 0.414E+01 0.611E+01 0.185E+01 0.514E-03 -.455E-04 -.182E-03 -.402E+02 0.656E+02 -.196E+02 0.443E+02 -.717E+02 0.214E+02 -.414E+01 0.611E+01 -.185E+01 -.514E-03 -.455E-04 0.182E-03 -.402E+02 -.656E+02 -.196E+02 0.443E+02 0.717E+02 0.214E+02 -.414E+01 -.611E+01 -.185E+01 -.514E-03 0.455E-04 0.182E-03 0.402E+02 -.656E+02 0.196E+02 -.443E+02 0.717E+02 -.214E+02 0.414E+01 -.611E+01 0.185E+01 0.514E-03 0.455E-04 -.182E-03 -.621E+02 -.184E+02 0.463E+02 0.691E+02 0.181E+02 -.500E+02 -.694E+01 0.363E+00 0.363E+01 0.669E-03 0.399E-03 0.308E-03 0.621E+02 -.184E+02 -.463E+02 -.691E+02 0.181E+02 0.500E+02 0.694E+01 0.363E+00 -.363E+01 -.669E-03 0.399E-03 -.308E-03 0.621E+02 0.184E+02 -.463E+02 -.691E+02 -.181E+02 0.500E+02 0.694E+01 -.363E+00 -.363E+01 -.669E-03 -.399E-03 -.308E-03 -.621E+02 0.184E+02 0.463E+02 0.691E+02 -.181E+02 -.500E+02 -.694E+01 -.363E+00 0.363E+01 0.669E-03 -.399E-03 0.308E-03 -.199E+02 -.459E+02 -.240E+02 0.213E+02 0.495E+02 0.309E+02 -.136E+01 -.361E+01 -.684E+01 0.404E-03 0.565E-03 0.856E-03 0.199E+02 -.459E+02 0.240E+02 -.213E+02 0.495E+02 -.309E+02 0.136E+01 -.361E+01 0.684E+01 -.404E-03 0.565E-03 -.856E-03 0.199E+02 0.459E+02 0.240E+02 -.213E+02 -.495E+02 -.309E+02 0.136E+01 0.361E+01 0.684E+01 -.404E-03 -.565E-03 -.856E-03 -.199E+02 0.459E+02 -.240E+02 0.213E+02 -.495E+02 0.309E+02 -.136E+01 0.361E+01 -.684E+01 0.404E-03 -.565E-03 0.856E-03 -.463E+02 0.215E+02 0.641E+02 0.511E+02 -.206E+02 -.710E+02 -.474E+01 -.911E+00 0.682E+01 0.405E-03 -.717E-05 -.175E-03 0.463E+02 0.215E+02 -.641E+02 -.511E+02 -.206E+02 0.710E+02 0.474E+01 -.911E+00 -.682E+01 -.405E-03 -.727E-05 0.175E-03 0.463E+02 -.215E+02 -.641E+02 -.511E+02 0.206E+02 0.710E+02 0.474E+01 0.911E+00 -.682E+01 -.405E-03 0.717E-05 0.175E-03 -.463E+02 -.215E+02 0.641E+02 0.511E+02 0.206E+02 -.710E+02 -.474E+01 0.911E+00 0.682E+01 0.405E-03 0.727E-05 -.175E-03 -.392E+02 0.579E+02 -.234E+02 0.430E+02 -.628E+02 0.288E+02 -.379E+01 0.486E+01 -.544E+01 0.605E-03 -.341E-04 -.701E-03 0.392E+02 0.579E+02 0.234E+02 -.430E+02 -.628E+02 -.288E+02 0.379E+01 0.486E+01 0.544E+01 -.606E-03 -.343E-04 0.701E-03 0.392E+02 -.579E+02 0.234E+02 -.430E+02 0.628E+02 -.288E+02 0.379E+01 -.486E+01 0.544E+01 -.605E-03 0.341E-04 0.701E-03 -.392E+02 -.579E+02 -.234E+02 0.430E+02 0.628E+02 0.288E+02 -.379E+01 -.486E+01 -.544E+01 0.606E-03 0.343E-04 -.701E-03 -.215E+01 0.802E+02 -.373E+01 0.280E+01 -.879E+02 0.321E+01 -.673E+00 0.766E+01 0.511E+00 0.586E-03 0.261E-03 0.447E-03 0.215E+01 0.802E+02 0.373E+01 -.280E+01 -.879E+02 -.321E+01 0.673E+00 0.766E+01 -.511E+00 -.586E-03 0.261E-03 -.447E-03 0.215E+01 -.802E+02 0.373E+01 -.280E+01 0.879E+02 -.321E+01 0.673E+00 -.766E+01 -.511E+00 -.586E-03 -.261E-03 -.447E-03 -.215E+01 -.802E+02 -.373E+01 0.280E+01 0.879E+02 0.321E+01 -.673E+00 -.766E+01 0.511E+00 0.586E-03 -.261E-03 0.447E-03 0.446E+02 -.103E+02 0.215E+02 -.512E+02 0.120E+02 -.254E+02 0.665E+01 -.174E+01 0.385E+01 0.122E-02 0.976E-04 0.673E-03 -.446E+02 -.103E+02 -.215E+02 0.512E+02 0.120E+02 0.254E+02 -.665E+01 -.174E+01 -.385E+01 -.122E-02 0.976E-04 -.673E-03 -.446E+02 0.103E+02 -.215E+02 0.512E+02 -.120E+02 0.254E+02 -.665E+01 0.174E+01 -.385E+01 -.122E-02 -.976E-04 -.673E-03 0.446E+02 0.103E+02 0.215E+02 -.512E+02 -.120E+02 -.254E+02 0.665E+01 0.174E+01 0.385E+01 0.122E-02 -.976E-04 0.673E-03 -.591E+02 0.201E-05 0.161E+02 0.661E+02 -.283E-12 -.186E+02 -.701E+01 -.169E-20 0.246E+01 -.653E-03 -.460E-07 -.223E-03 0.591E+02 -.201E-05 -.161E+02 -.661E+02 0.278E-12 0.186E+02 0.701E+01 0.169E-20 -.246E+01 0.653E-03 0.460E-07 0.223E-03 0.132E+02 0.668E-06 -.795E+02 -.137E+02 -.112E-11 0.876E+02 0.426E+00 0.000E+00 -.811E+01 0.231E-03 -.509E-07 -.400E-03 -.132E+02 -.668E-06 0.795E+02 0.137E+02 0.112E-11 -.876E+02 -.426E+00 0.000E+00 0.811E+01 -.231E-03 0.509E-07 0.400E-03 ----------------------------------------------------------------------------------------------- -.135E-09 -.135E-09 0.383E-10 0.123E-12 0.258E-13 0.654E-12 0.363E-13 -.284E-13 -.711E-14 0.868E-12 -.133E-10 0.731E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37553 0.00000 3.88725 -0.004879 0.000000 0.008432 5.49774 0.00000 5.44940 0.004879 0.000000 -0.008432 2.97808 0.00000 8.78896 -0.000208 0.000000 0.004193 15.89519 0.00000 0.54768 0.000208 0.000000 -0.004193 22.86319 4.94960 7.82626 -0.003002 -0.003492 -0.004939 15.74313 4.94960 1.41097 0.003002 -0.003492 0.004939 5.87661 3.04956 1.46068 0.003002 0.003492 0.004939 12.99667 3.04956 7.87597 -0.003002 0.003492 -0.004939 9.43664 0.00000 4.66832 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.50338 3.99958 4.69318 -0.000000 0.000000 -0.000000 14.36990 3.99958 4.64347 -0.000000 0.000000 -0.000000 19.55284 4.00396 2.20897 -0.001658 0.009353 0.005436 19.05348 4.00396 7.02826 0.001658 0.009353 -0.005436 9.18696 3.99520 7.07797 0.001658 -0.009353 -0.005436 9.68632 3.99520 2.25868 -0.001658 -0.009353 0.005436 21.18874 5.28295 4.77151 0.043046 -0.000024 -0.009476 17.41759 5.28295 4.46572 -0.043046 -0.000024 0.009476 7.55106 2.71622 4.51543 -0.043046 0.000024 0.009476 11.32221 2.71622 4.82122 0.043046 0.000024 -0.009476 16.94009 2.72866 9.23117 -0.008493 0.000756 -0.001349 21.66623 2.72866 0.00606 0.008493 0.000756 0.001349 11.79971 5.27050 0.05577 0.008493 -0.000756 0.001349 7.07357 5.27050 9.28088 -0.008493 -0.000756 -0.001349 3.84873 0.00000 2.57002 -0.004641 0.000000 0.007520 15.02455 0.00000 6.76663 0.004641 0.000000 -0.007520 2.23337 0.00000 5.74905 -0.008252 0.000000 0.007116 16.63990 0.00000 3.58760 0.008252 0.000000 -0.007116 23.22971 6.21460 1.15796 0.006934 0.006617 0.006674 15.37661 6.21460 8.07927 -0.006934 0.006617 -0.006674 5.51008 1.78457 8.12898 -0.006934 -0.006617 -0.006674 13.36319 1.78457 1.20767 0.006934 -0.006617 0.006674 20.33373 3.85048 8.58741 0.016191 -0.017740 0.007981 18.27260 3.85048 0.64982 -0.016191 -0.017740 -0.007981 8.40607 4.14869 0.69953 -0.016191 0.017740 -0.007981 10.46720 4.14869 8.63712 0.016191 0.017740 0.007981 20.77523 4.15651 3.90351 -0.027297 -0.024293 -0.030721 17.83109 4.15651 5.33373 0.027297 -0.024293 0.030721 7.96457 3.84265 5.38343 0.027297 0.024293 0.030721 10.90870 3.84265 3.95322 -0.027297 0.024293 -0.030721 20.61166 5.12252 6.11762 -0.018410 0.007127 0.030371 17.99466 5.12252 3.11961 0.018410 0.007127 -0.030371 8.12814 2.87664 3.16932 0.018410 -0.007127 -0.030371 10.74514 2.87664 6.16733 -0.018410 -0.007127 0.030371 20.74558 6.58102 4.15653 0.009062 0.005154 -0.004526 17.86075 6.58102 5.08070 -0.009062 0.005154 0.004526 7.99422 1.41814 5.13041 -0.009062 -0.005154 0.004526 10.87905 1.41814 4.20624 0.009062 -0.005154 -0.004526 20.29116 1.43571 8.87093 0.013908 0.015142 -0.001938 18.31516 1.43571 0.36631 -0.013908 0.015142 0.001938 8.44864 6.56345 0.41602 -0.013908 -0.015142 0.001938 10.42463 6.56345 8.92063 0.013908 -0.015142 -0.001938 21.13607 2.92829 1.38988 0.011824 -0.008607 -0.002857 17.47025 2.92829 7.84736 -0.011824 -0.008607 0.002857 7.60373 5.07087 7.89706 -0.011824 0.008607 0.002857 11.26955 5.07087 1.43958 0.011824 0.008607 -0.002857 22.67540 5.35280 4.86963 -0.003846 0.016930 0.003418 15.93093 5.35280 4.36760 0.003846 0.016930 -0.003418 6.06440 2.64636 4.41731 0.003846 -0.016930 -0.003418 12.80887 2.64636 4.91934 -0.003846 -0.016930 0.003418 3.40480 2.68494 0.12143 -0.055074 0.001335 -0.009945 15.46848 2.68494 9.21522 0.055074 0.001335 0.009945 25.33500 5.31423 9.16551 0.055074 -0.001335 0.009945 13.27132 5.31423 0.07172 -0.055074 -0.001335 -0.009945 0.69196 0.00000 1.96458 -0.011830 0.000000 -0.010646 18.18132 0.00000 7.37207 0.011830 0.000000 0.010646 9.97270 0.00000 6.62400 -0.008448 0.000000 -0.015169 8.90057 0.00000 2.71265 0.008448 0.000000 0.015169 3.60924 2.74723 6.08283 -0.003313 -0.020386 0.007828 15.26404 2.74723 3.25382 0.003313 -0.020386 -0.007828 25.13056 5.25194 3.20411 0.003313 0.020386 -0.007828 13.47576 5.25194 6.03312 -0.003313 0.020386 0.007828 20.25643 5.82010 1.52736 -0.006176 0.011245 -0.005214 18.34989 5.82010 7.70987 0.006176 0.011245 0.005214 8.48337 2.17907 7.75958 0.006176 -0.011245 0.005214 10.38991 2.17907 1.57707 -0.006176 -0.011245 -0.005214 19.74934 2.27032 6.11980 -0.013452 0.004203 -0.009419 18.85699 2.27032 3.11743 0.013452 0.004203 0.009419 8.99046 5.72885 3.16714 0.013452 -0.004203 0.009419 9.88281 5.72885 6.16951 -0.013452 -0.004203 -0.009419 3.59089 2.98722 3.17452 -0.009624 -0.000052 -0.007771 15.28239 2.98722 6.16213 0.009624 -0.000052 0.007771 25.14891 5.01194 6.11242 0.009624 0.000052 0.007771 13.45741 5.01194 3.12481 -0.009624 0.000052 -0.007771 12.25219 0.00000 7.87493 -0.000721 0.000000 -0.002564 6.62109 0.00000 1.46171 0.000721 0.000000 0.002564 1.65520 0.00000 2.16302 0.007507 0.000000 0.003675 17.21808 0.00000 7.17363 -0.007507 0.000000 -0.003675 0.23849 0.00000 2.82340 -0.015625 0.000000 0.013833 18.63479 0.00000 6.51325 0.015625 0.000000 -0.013833 10.89324 0.00000 7.01322 0.014558 0.000000 0.009770 7.98004 0.00000 2.32343 -0.014558 0.000000 -0.009770 9.38528 0.00000 7.39778 -0.001234 0.000000 0.015245 9.48800 0.00000 1.93887 0.001234 0.000000 -0.015245 4.23714 2.44562 6.80920 0.000538 0.004461 0.005593 14.63613 2.44562 2.52745 -0.000538 0.004461 -0.005593 24.50265 5.55354 2.47774 -0.000538 -0.004461 -0.005593 14.10367 5.55354 6.75949 0.000538 -0.004461 0.005593 3.08249 1.93851 5.85029 0.008821 0.016930 0.000664 15.79079 1.93851 3.48636 -0.008821 0.016930 -0.000664 25.65731 6.06066 3.43665 -0.008821 -0.016930 -0.000664 12.94901 6.06066 5.80058 0.008821 -0.016930 0.000664 21.14275 5.77761 1.09117 0.003877 -0.006721 -0.001716 17.46357 5.77761 8.14606 -0.003877 -0.006721 0.001716 7.59705 2.22155 8.19577 -0.003877 0.006721 0.001716 11.27623 2.22155 1.14088 0.003877 0.006721 -0.001716 20.44917 6.27051 2.38596 0.000432 -0.004139 0.006572 18.15716 6.27051 6.85127 -0.000432 -0.004139 -0.006572 8.29063 1.72865 6.90098 -0.000432 0.004139 -0.006572 10.58264 1.72865 2.43567 0.000432 0.004139 0.006572 20.32349 2.36850 5.33588 -0.000197 0.014430 -0.017239 18.28283 2.36850 3.90135 0.000197 0.014430 0.017239 8.41631 5.63066 3.95106 0.000197 -0.014430 0.017239 10.45697 5.63066 5.38559 -0.000197 -0.014430 -0.017239 20.22217 1.69187 6.75450 0.022383 -0.014430 -0.000887 18.38415 1.69187 2.48273 -0.022383 -0.014430 0.000887 8.51763 6.30729 2.53244 -0.022383 0.014430 0.000887 10.35565 6.30729 6.80421 0.022383 0.014430 -0.000887 3.66977 2.00322 3.10284 0.008698 -0.008670 0.002985 15.20351 2.00322 6.23381 -0.008698 -0.008670 -0.002985 25.07003 5.99594 6.18411 -0.008698 0.008670 -0.002985 13.53629 5.99594 3.05313 0.008698 0.008670 0.002985 22.48734 3.19299 2.58886 0.003737 0.007561 0.005083 16.11899 3.19299 6.64837 -0.003737 0.007561 -0.005083 6.25246 4.80617 6.69808 -0.003737 -0.007561 -0.005083 12.62081 4.80617 2.63857 0.003737 -0.007561 0.005083 13.19949 0.00000 7.57497 0.005156 0.000000 -0.001391 5.67379 0.00000 1.76168 -0.005156 0.000000 0.001391 12.22843 0.00000 8.85613 0.001256 0.000000 0.009985 6.64485 0.00000 0.48052 -0.001256 0.000000 -0.009985 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2299935101 eV energy without entropy= -689.2299935101 energy(sigma->0) = -689.22999351 d Force = 0.8333707E-03[ 0.688E-03, 0.978E-03] d Energy = 0.8710782E-03-0.377E-04 d Force =-0.7119967E+00[-0.712E+00,-0.712E+00] d Ewald =-0.6444966E+00-0.675E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000871 1 .order -0.000845 -0.000991 -0.000699 (g-gl).g = 0.647E-02 g.g = 0.571E-02 gl.gl = 0.378E-02 g(Force) = 0.551E-02 g(Stress)= 0.198E-03 ortho = 0.517E-03 gamma = 1.71162 trial = 0.15034 opt step = 0.51010 (harmonic = 0.51010) maximal distance =0.01032050 next E = -689.230804 (d E = -0.00168) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7467954E-03 (-0.1092885E+00) number of electron 559.9999975 magnetization augmentation part 35.1146460 magnetization free energy = -0.676534554518E+03 energy without entropy= -0.676534554518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2082641E-02 (-0.2356756E-02) number of electron 559.9999975 magnetization augmentation part 35.1161771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8689 0.8689 free energy = -0.676536637158E+03 energy without entropy= -0.676536637158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.8677649E-04 (-0.4997198E-04) number of electron 559.9999975 magnetization augmentation part 35.1159436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4417 1.0260 1.8574 free energy = -0.676536550382E+03 energy without entropy= -0.676536550382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7596442E-05 (-0.3953142E-04) number of electron 559.9999975 magnetization augmentation part 35.1157574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 2.2573 0.9165 0.9165 free energy = -0.676536542785E+03 energy without entropy= -0.676536542785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.9370051E-06 (-0.6958743E-05) number of electron 559.9999975 magnetization augmentation part 35.1157574 magnetization free energy = -0.676536543722E+03 energy without entropy= -0.676536543722E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2898 2 -35.2898 3 -34.8941 4 -34.8941 5 -34.8051 6 -34.8051 7 -34.8051 8 -34.8051 9 -38.9024 10 -38.9166 11 -38.8449 12 -38.8449 13 -38.8244 14 -38.8244 15 -38.8244 16 -38.8244 17 -95.0306 18 -95.0306 19 -95.0306 20 -95.0306 21 -94.6713 22 -94.6713 23 -94.6713 24 -94.6713 25 -93.7655 26 -93.7655 27 -93.2446 28 -93.2446 29 -93.1027 30 -93.1027 31 -93.1027 32 -93.1027 33 -74.2544 34 -74.2544 35 -74.2544 36 -74.2544 37 -74.5491 38 -74.5491 39 -74.5491 40 -74.5491 41 -74.4942 42 -74.4942 43 -74.4942 44 -74.4942 45 -74.7195 46 -74.7194 47 -74.7195 48 -74.7194 49 -74.3684 50 -74.3684 51 -74.3684 52 -74.3684 53 -74.3425 54 -74.3425 55 -74.3425 56 -74.3425 57 -74.6184 58 -74.6184 59 -74.6184 60 -74.6184 61 -74.0189 62 -74.0189 63 -74.0189 64 -74.0189 65 -75.0185 66 -75.0185 67 -74.7003 68 -74.7003 69 -74.9534 70 -74.9534 71 -74.9534 72 -74.9534 73 -74.6828 74 -74.6828 75 -74.6828 76 -74.6828 77 -75.2852 78 -75.2852 79 -75.2852 80 -75.2852 81 -74.9371 82 -74.9370 83 -74.9371 84 -74.9370 85 -74.9503 86 -74.9503 87 -38.5229 88 -38.5229 89 -38.9555 90 -38.9555 91 -37.8436 92 -37.8436 93 -38.7772 94 -38.7772 95 -38.0876 96 -38.0877 97 -38.0876 98 -38.0877 99 -38.4213 100 -38.4214 101 -38.4213 102 -38.4214 103 -38.0762 104 -38.0762 105 -38.0762 106 -38.0762 107 -38.3073 108 -38.3072 109 -38.3073 110 -38.3072 111 -38.9464 112 -38.9464 113 -38.9464 114 -38.9464 115 -38.8213 116 -38.8213 117 -38.8213 118 -38.8213 119 -38.4325 120 -38.4325 121 -38.4325 122 -38.4325 123 -38.2319 124 -38.2319 125 -38.2319 126 -38.2319 127 -38.4305 128 -38.4305 129 -38.6018 130 -38.6018 E-fermi : -0.0518 XC(G=0): -8.6644 alpha+bet : -7.9137 Fermi energy: -0.0517950513 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0134 2.00000 2 -28.0134 2.00000 3 -27.6379 2.00000 4 -27.6378 2.00000 5 -27.5435 2.00000 6 -27.5435 2.00000 7 -27.5371 2.00000 8 -27.5370 2.00000 9 -23.4839 2.00000 10 -23.4743 2.00000 11 -23.4143 2.00000 12 -23.4110 2.00000 13 -23.0993 2.00000 14 -23.0938 2.00000 15 -23.0407 2.00000 16 -23.0359 2.00000 17 -20.0417 2.00000 18 -20.0157 2.00000 19 -19.9601 2.00000 20 -19.9286 2.00000 21 -19.7974 2.00000 22 -19.7759 2.00000 23 -19.7430 2.00000 24 -19.7402 2.00000 25 -19.6960 2.00000 26 -19.6700 2.00000 27 -19.6339 2.00000 28 -19.6311 2.00000 29 -19.5712 2.00000 30 -19.5664 2.00000 31 -19.5493 2.00000 32 -19.5367 2.00000 33 -19.5343 2.00000 34 -19.5062 2.00000 35 -19.4957 2.00000 36 -19.4948 2.00000 37 -19.3153 2.00000 38 -19.2862 2.00000 39 -19.2394 2.00000 40 -19.2362 2.00000 41 -19.2263 2.00000 42 -19.2217 2.00000 43 -19.1885 2.00000 44 -19.1821 2.00000 45 -19.1816 2.00000 46 -19.1759 2.00000 47 -19.1361 2.00000 48 -19.1188 2.00000 49 -19.1008 2.00000 50 -19.0712 2.00000 51 -18.9441 2.00000 52 -18.9040 2.00000 53 -18.9027 2.00000 54 -18.8911 2.00000 55 -18.8588 2.00000 56 -18.8443 2.00000 57 -18.8370 2.00000 58 -18.8354 2.00000 59 -18.8077 2.00000 60 -18.7895 2.00000 61 -18.7537 2.00000 62 -18.7303 2.00000 63 -13.4422 2.00000 64 -13.4407 2.00000 65 -12.8850 2.00000 66 -12.8787 2.00000 67 -12.8377 2.00000 68 -12.8340 2.00000 69 -12.7412 2.00000 70 -12.7387 2.00000 71 -11.5255 2.00000 72 -11.5254 2.00000 73 -11.5183 2.00000 74 -11.5160 2.00000 75 -11.4861 2.00000 76 -11.4861 2.00000 77 -11.1790 2.00000 78 -11.1738 2.00000 79 -11.1520 2.00000 80 -11.1467 2.00000 81 -11.1467 2.00000 82 -11.1421 2.00000 83 -11.1224 2.00000 84 -11.1191 2.00000 85 -11.0933 2.00000 86 -11.0898 2.00000 87 -11.0649 2.00000 88 -11.0607 2.00000 89 -11.0406 2.00000 90 -11.0364 2.00000 91 -11.0344 2.00000 92 -11.0344 2.00000 93 -11.0247 2.00000 94 -11.0229 2.00000 95 -9.5002 2.00000 96 -9.3197 2.00000 97 -9.2880 2.00000 98 -9.1123 2.00000 99 -9.0447 2.00000 100 -8.8035 2.00000 101 -8.7983 2.00000 102 -8.6535 2.00000 103 -8.1085 2.00000 104 -7.9639 2.00000 105 -7.8525 2.00000 106 -7.7215 2.00000 107 -7.6903 2.00000 108 -7.6854 2.00000 109 -7.6665 2.00000 110 -7.6325 2.00000 111 -7.5923 2.00000 112 -7.5246 2.00000 113 -7.4766 2.00000 114 -7.4670 2.00000 115 -7.4489 2.00000 116 -7.4318 2.00000 117 -7.4099 2.00000 118 -7.3431 2.00000 119 -7.3404 2.00000 120 -7.3041 2.00000 121 -7.2505 2.00000 122 -7.1889 2.00000 123 -7.1600 2.00000 124 -7.0682 2.00000 125 -7.0268 2.00000 126 -6.9714 2.00000 127 -6.9631 2.00000 128 -6.8502 2.00000 129 -6.7946 2.00000 130 -6.7359 2.00000 131 -6.6544 2.00000 132 -6.6477 2.00000 133 -6.6406 2.00000 134 -6.5976 2.00000 135 -6.5635 2.00000 136 -6.5297 2.00000 137 -6.3803 2.00000 138 -6.3719 2.00000 139 -6.3204 2.00000 140 -6.2392 2.00000 141 -6.2140 2.00000 142 -6.1826 2.00000 143 -6.0942 2.00000 144 -6.0841 2.00000 145 -5.9297 2.00000 146 -5.9283 2.00000 147 -5.7451 2.00000 148 -5.7018 2.00000 149 -5.3679 2.00000 150 -5.3313 2.00000 151 -5.1880 2.00000 152 -5.1659 2.00000 153 -4.9589 2.00000 154 -4.8796 2.00000 155 -4.8741 2.00000 156 -4.8439 2.00000 157 -4.7746 2.00000 158 -4.7086 2.00000 159 -4.6759 2.00000 160 -4.6040 2.00000 161 -4.6017 2.00000 162 -4.5691 2.00000 163 -4.4557 2.00000 164 -4.4541 2.00000 165 -4.3439 2.00000 166 -4.3136 2.00000 167 -4.1492 2.00000 168 -4.1344 2.00000 169 -3.8396 2.00000 170 -3.7564 2.00000 171 -3.7404 2.00000 172 -3.7185 2.00000 173 -3.6556 2.00000 174 -3.6155 2.00000 175 -3.5458 2.00000 176 -3.4938 2.00000 177 -3.4897 2.00000 178 -3.4494 2.00000 179 -3.4285 2.00000 180 -3.3646 2.00000 181 -3.2731 2.00000 182 -3.2689 2.00000 183 -3.2358 2.00000 184 -3.2256 2.00000 185 -3.2218 2.00000 186 -3.1949 2.00000 187 -3.1822 2.00000 188 -3.1503 2.00000 189 -3.1258 2.00000 190 -3.0986 2.00000 191 -3.0736 2.00000 192 -2.9987 2.00000 193 -2.9844 2.00000 194 -2.9781 2.00000 195 -2.9071 2.00000 196 -2.8623 2.00000 197 -2.8318 2.00000 198 -2.8184 2.00000 199 -2.8164 2.00000 200 -2.7543 2.00000 201 -2.7387 2.00000 202 -2.6964 2.00000 203 -2.5764 2.00000 204 -2.5583 2.00000 205 -2.5496 2.00000 206 -2.5166 2.00000 207 -2.5122 2.00000 208 -2.4950 2.00000 209 -2.3980 2.00000 210 -2.3745 2.00000 211 -2.3322 2.00000 212 -2.3129 2.00000 213 -2.2730 2.00000 214 -2.2439 2.00000 215 -2.2407 2.00000 216 -2.2355 2.00000 217 -2.1575 2.00000 218 -2.1309 2.00000 219 -2.0801 2.00000 220 -2.0230 2.00000 221 -1.9575 2.00000 222 -1.9571 2.00000 223 -1.9061 2.00000 224 -1.7776 2.00000 225 -1.7751 2.00000 226 -1.7519 2.00000 227 -1.7400 2.00000 228 -1.7097 2.00000 229 -1.5995 2.00000 230 -1.5878 2.00000 231 -1.5599 2.00000 232 -1.5492 2.00000 233 -1.5130 2.00000 234 -1.5033 2.00000 235 -1.4138 2.00000 236 -1.3940 2.00000 237 -1.3483 2.00000 238 -1.2840 2.00000 239 -1.2747 2.00000 240 -1.2421 2.00000 241 -1.2199 2.00000 242 -1.2079 2.00000 243 -1.2046 2.00000 244 -1.2015 2.00000 245 -1.1544 2.00000 246 -1.1094 2.00000 247 -1.1076 2.00000 248 -1.0837 2.00000 249 -1.0735 2.00000 250 -1.0564 2.00000 251 -1.0474 2.00000 252 -0.9860 2.00000 253 -0.9817 2.00000 254 -0.9659 2.00000 255 -0.9417 2.00000 256 -0.9333 2.00000 257 -0.9194 2.00000 258 -0.8929 2.00000 259 -0.8789 2.00000 260 -0.8681 2.00000 261 -0.8584 2.00000 262 -0.8579 2.00000 263 -0.8479 2.00000 264 -0.8273 2.00000 265 -0.8203 2.00000 266 -0.8102 2.00000 267 -0.7535 2.00000 268 -0.7211 2.00000 269 -0.7200 2.00000 270 -0.6983 2.00000 271 -0.6645 2.00000 272 -0.6606 2.00000 273 -0.6492 2.00000 274 -0.6452 2.00000 275 -0.5721 2.00000 276 -0.5548 2.00000 277 -0.5339 2.00000 278 -0.5269 2.00000 279 -0.3713 2.00000 280 -0.3532 2.00000 281 4.6494 0.00000 282 5.7770 0.00000 283 5.9930 0.00000 284 6.2873 0.00000 285 6.3888 0.00000 286 6.5920 0.00000 287 6.6181 0.00000 288 6.7128 0.00000 289 6.8836 0.00000 290 6.9222 0.00000 291 7.0871 0.00000 292 7.1453 0.00000 293 7.1471 0.00000 294 7.2138 0.00000 295 7.3147 0.00000 296 7.3167 0.00000 297 7.3831 0.00000 298 7.3889 0.00000 299 7.6345 0.00000 300 7.6675 0.00000 301 7.6725 0.00000 302 7.7017 0.00000 303 7.7655 0.00000 304 7.7831 0.00000 305 7.7841 0.00000 306 7.8155 0.00000 307 7.8311 0.00000 308 7.8950 0.00000 309 7.9363 0.00000 310 7.9840 0.00000 311 8.0054 0.00000 312 8.0118 0.00000 313 8.0227 0.00000 314 8.0758 0.00000 315 8.1311 0.00000 316 8.1464 0.00000 317 8.1477 0.00000 318 8.1622 0.00000 319 8.2208 0.00000 320 8.2575 0.00000 321 8.2747 0.00000 322 8.2837 0.00000 323 8.3323 0.00000 324 8.4180 0.00000 325 8.4227 0.00000 326 8.4254 0.00000 327 8.4673 0.00000 328 8.4894 0.00000 329 8.5260 0.00000 330 8.6023 0.00000 331 8.6596 0.00000 332 8.6746 0.00000 333 8.6778 0.00000 334 8.6883 0.00000 335 8.7498 0.00000 336 8.7679 0.00000 337 8.7943 0.00000 338 8.8087 0.00000 339 8.9245 0.00000 340 8.9393 0.00000 341 8.9502 0.00000 342 8.9652 0.00000 343 8.9822 0.00000 344 9.0040 0.00000 345 9.0370 0.00000 346 9.0662 0.00000 347 9.1197 0.00000 348 9.1545 0.00000 349 9.1731 0.00000 350 9.1937 0.00000 351 9.2381 0.00000 352 9.2699 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0134 2.00000 2 -28.0134 2.00000 3 -27.6378 2.00000 4 -27.6378 2.00000 5 -27.5435 2.00000 6 -27.5435 2.00000 7 -27.5370 2.00000 8 -27.5370 2.00000 9 -23.4832 2.00000 10 -23.4751 2.00000 11 -23.4151 2.00000 12 -23.4101 2.00000 13 -23.0998 2.00000 14 -23.0932 2.00000 15 -23.0401 2.00000 16 -23.0365 2.00000 17 -20.0414 2.00000 18 -20.0161 2.00000 19 -19.9597 2.00000 20 -19.9293 2.00000 21 -19.7954 2.00000 22 -19.7753 2.00000 23 -19.7436 2.00000 24 -19.7420 2.00000 25 -19.6961 2.00000 26 -19.6682 2.00000 27 -19.6339 2.00000 28 -19.6337 2.00000 29 -19.5693 2.00000 30 -19.5678 2.00000 31 -19.5535 2.00000 32 -19.5380 2.00000 33 -19.5287 2.00000 34 -19.5036 2.00000 35 -19.4996 2.00000 36 -19.4931 2.00000 37 -19.3126 2.00000 38 -19.2884 2.00000 39 -19.2424 2.00000 40 -19.2326 2.00000 41 -19.2274 2.00000 42 -19.2245 2.00000 43 -19.1880 2.00000 44 -19.1841 2.00000 45 -19.1793 2.00000 46 -19.1763 2.00000 47 -19.1295 2.00000 48 -19.1237 2.00000 49 -19.0951 2.00000 50 -19.0763 2.00000 51 -18.9438 2.00000 52 -18.9047 2.00000 53 -18.9026 2.00000 54 -18.8915 2.00000 55 -18.8593 2.00000 56 -18.8434 2.00000 57 -18.8362 2.00000 58 -18.8354 2.00000 59 -18.8080 2.00000 60 -18.7894 2.00000 61 -18.7538 2.00000 62 -18.7304 2.00000 63 -13.4415 2.00000 64 -13.4414 2.00000 65 -12.8823 2.00000 66 -12.8815 2.00000 67 -12.8361 2.00000 68 -12.8355 2.00000 69 -12.7400 2.00000 70 -12.7395 2.00000 71 -11.5258 2.00000 72 -11.5253 2.00000 73 -11.5176 2.00000 74 -11.5167 2.00000 75 -11.4862 2.00000 76 -11.4860 2.00000 77 -11.1768 2.00000 78 -11.1766 2.00000 79 -11.1522 2.00000 80 -11.1521 2.00000 81 -11.1407 2.00000 82 -11.1407 2.00000 83 -11.1221 2.00000 84 -11.1217 2.00000 85 -11.0912 2.00000 86 -11.0911 2.00000 87 -11.0628 2.00000 88 -11.0627 2.00000 89 -11.0390 2.00000 90 -11.0386 2.00000 91 -11.0346 2.00000 92 -11.0344 2.00000 93 -11.0237 2.00000 94 -11.0237 2.00000 95 -9.4917 2.00000 96 -9.3384 2.00000 97 -9.2767 2.00000 98 -9.1384 2.00000 99 -8.9945 2.00000 100 -8.8539 2.00000 101 -8.7738 2.00000 102 -8.6545 2.00000 103 -8.0940 2.00000 104 -7.9885 2.00000 105 -7.8548 2.00000 106 -7.7101 2.00000 107 -7.6932 2.00000 108 -7.6829 2.00000 109 -7.6548 2.00000 110 -7.6471 2.00000 111 -7.5625 2.00000 112 -7.5518 2.00000 113 -7.4908 2.00000 114 -7.4481 2.00000 115 -7.4378 2.00000 116 -7.4288 2.00000 117 -7.3776 2.00000 118 -7.3700 2.00000 119 -7.3291 2.00000 120 -7.3203 2.00000 121 -7.2397 2.00000 122 -7.1767 2.00000 123 -7.1606 2.00000 124 -7.0906 2.00000 125 -7.0158 2.00000 126 -6.9868 2.00000 127 -6.9720 2.00000 128 -6.9325 2.00000 129 -6.7454 2.00000 130 -6.7132 2.00000 131 -6.6744 2.00000 132 -6.6463 2.00000 133 -6.6157 2.00000 134 -6.5677 2.00000 135 -6.5667 2.00000 136 -6.5281 2.00000 137 -6.4228 2.00000 138 -6.3478 2.00000 139 -6.3301 2.00000 140 -6.2313 2.00000 141 -6.2251 2.00000 142 -6.1839 2.00000 143 -6.0889 2.00000 144 -6.0865 2.00000 145 -5.9379 2.00000 146 -5.9187 2.00000 147 -5.7357 2.00000 148 -5.7112 2.00000 149 -5.3578 2.00000 150 -5.3381 2.00000 151 -5.2106 2.00000 152 -5.1622 2.00000 153 -4.9279 2.00000 154 -4.9119 2.00000 155 -4.8454 2.00000 156 -4.8139 2.00000 157 -4.7654 2.00000 158 -4.7464 2.00000 159 -4.6352 2.00000 160 -4.6259 2.00000 161 -4.5991 2.00000 162 -4.5926 2.00000 163 -4.4560 2.00000 164 -4.4467 2.00000 165 -4.3401 2.00000 166 -4.3362 2.00000 167 -4.1581 2.00000 168 -4.1291 2.00000 169 -3.8508 2.00000 170 -3.7697 2.00000 171 -3.7217 2.00000 172 -3.7129 2.00000 173 -3.6461 2.00000 174 -3.6242 2.00000 175 -3.5617 2.00000 176 -3.5260 2.00000 177 -3.4624 2.00000 178 -3.4594 2.00000 179 -3.4203 2.00000 180 -3.3827 2.00000 181 -3.2751 2.00000 182 -3.2426 2.00000 183 -3.2332 2.00000 184 -3.2192 2.00000 185 -3.2010 2.00000 186 -3.1817 2.00000 187 -3.1709 2.00000 188 -3.1672 2.00000 189 -3.1369 2.00000 190 -3.0952 2.00000 191 -3.0746 2.00000 192 -2.9977 2.00000 193 -2.9880 2.00000 194 -2.9597 2.00000 195 -2.9281 2.00000 196 -2.8793 2.00000 197 -2.8702 2.00000 198 -2.8171 2.00000 199 -2.7876 2.00000 200 -2.7333 2.00000 201 -2.7184 2.00000 202 -2.7048 2.00000 203 -2.5640 2.00000 204 -2.5532 2.00000 205 -2.5384 2.00000 206 -2.5244 2.00000 207 -2.5172 2.00000 208 -2.5019 2.00000 209 -2.4089 2.00000 210 -2.3707 2.00000 211 -2.3195 2.00000 212 -2.3183 2.00000 213 -2.2747 2.00000 214 -2.2603 2.00000 215 -2.2200 2.00000 216 -2.2178 2.00000 217 -2.1573 2.00000 218 -2.1380 2.00000 219 -2.1226 2.00000 220 -2.0078 2.00000 221 -1.9654 2.00000 222 -1.9529 2.00000 223 -1.8950 2.00000 224 -1.7879 2.00000 225 -1.7831 2.00000 226 -1.7425 2.00000 227 -1.7354 2.00000 228 -1.7245 2.00000 229 -1.5962 2.00000 230 -1.5933 2.00000 231 -1.5453 2.00000 232 -1.5406 2.00000 233 -1.5246 2.00000 234 -1.4723 2.00000 235 -1.4176 2.00000 236 -1.4061 2.00000 237 -1.3469 2.00000 238 -1.2921 2.00000 239 -1.2815 2.00000 240 -1.2334 2.00000 241 -1.2306 2.00000 242 -1.2098 2.00000 243 -1.1947 2.00000 244 -1.1810 2.00000 245 -1.1558 2.00000 246 -1.1251 2.00000 247 -1.1071 2.00000 248 -1.0972 2.00000 249 -1.0710 2.00000 250 -1.0454 2.00000 251 -1.0318 2.00000 252 -1.0149 2.00000 253 -0.9892 2.00000 254 -0.9711 2.00000 255 -0.9476 2.00000 256 -0.9279 2.00000 257 -0.9212 2.00000 258 -0.9047 2.00000 259 -0.8969 2.00000 260 -0.8728 2.00000 261 -0.8716 2.00000 262 -0.8260 2.00000 263 -0.8222 2.00000 264 -0.8072 2.00000 265 -0.7962 2.00000 266 -0.7867 2.00000 267 -0.7732 2.00000 268 -0.7311 2.00000 269 -0.7213 2.00000 270 -0.7165 2.00000 271 -0.6801 2.00000 272 -0.6553 2.00000 273 -0.6552 2.00000 274 -0.6474 2.00000 275 -0.5751 2.00000 276 -0.5638 2.00000 277 -0.5594 2.00000 278 -0.4703 2.00000 279 -0.3803 2.00000 280 -0.3668 2.00000 281 4.9968 0.00000 282 5.1752 0.00000 283 6.1006 0.00000 284 6.1753 0.00000 285 6.4161 0.00000 286 6.5854 0.00000 287 6.6357 0.00000 288 6.7885 0.00000 289 6.9377 0.00000 290 7.0570 0.00000 291 7.1059 0.00000 292 7.1973 0.00000 293 7.2737 0.00000 294 7.2821 0.00000 295 7.3163 0.00000 296 7.3669 0.00000 297 7.3865 0.00000 298 7.4852 0.00000 299 7.5607 0.00000 300 7.5707 0.00000 301 7.6212 0.00000 302 7.6441 0.00000 303 7.7106 0.00000 304 7.7542 0.00000 305 7.7747 0.00000 306 7.8091 0.00000 307 7.8837 0.00000 308 7.9101 0.00000 309 7.9114 0.00000 310 7.9502 0.00000 311 7.9773 0.00000 312 7.9988 0.00000 313 8.0226 0.00000 314 8.0463 0.00000 315 8.0936 0.00000 316 8.1007 0.00000 317 8.1389 0.00000 318 8.1826 0.00000 319 8.2183 0.00000 320 8.2458 0.00000 321 8.2992 0.00000 322 8.3007 0.00000 323 8.3441 0.00000 324 8.4012 0.00000 325 8.4434 0.00000 326 8.4476 0.00000 327 8.4761 0.00000 328 8.4786 0.00000 329 8.5201 0.00000 330 8.5347 0.00000 331 8.5848 0.00000 332 8.6327 0.00000 333 8.6563 0.00000 334 8.7267 0.00000 335 8.7282 0.00000 336 8.8040 0.00000 337 8.8085 0.00000 338 8.8424 0.00000 339 8.8759 0.00000 340 8.9451 0.00000 341 8.9574 0.00000 342 8.9720 0.00000 343 8.9771 0.00000 344 9.0102 0.00000 345 9.0322 0.00000 346 9.0375 0.00000 347 9.1357 0.00000 348 9.1735 0.00000 349 9.1950 0.00000 350 9.2089 0.00000 351 9.2309 0.00000 352 9.2573 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0134 2.00000 2 -28.0134 2.00000 3 -27.6379 2.00000 4 -27.6378 2.00000 5 -27.5435 2.00000 6 -27.5435 2.00000 7 -27.5371 2.00000 8 -27.5370 2.00000 9 -23.4824 2.00000 10 -23.4759 2.00000 11 -23.4160 2.00000 12 -23.4093 2.00000 13 -23.1003 2.00000 14 -23.0927 2.00000 15 -23.0396 2.00000 16 -23.0371 2.00000 17 -20.0421 2.00000 18 -20.0153 2.00000 19 -19.9598 2.00000 20 -19.9291 2.00000 21 -19.7936 2.00000 22 -19.7754 2.00000 23 -19.7452 2.00000 24 -19.7425 2.00000 25 -19.6964 2.00000 26 -19.6667 2.00000 27 -19.6358 2.00000 28 -19.6342 2.00000 29 -19.5695 2.00000 30 -19.5665 2.00000 31 -19.5576 2.00000 32 -19.5386 2.00000 33 -19.5229 2.00000 34 -19.5062 2.00000 35 -19.5007 2.00000 36 -19.4912 2.00000 37 -19.3088 2.00000 38 -19.2905 2.00000 39 -19.2468 2.00000 40 -19.2308 2.00000 41 -19.2273 2.00000 42 -19.2264 2.00000 43 -19.1881 2.00000 44 -19.1830 2.00000 45 -19.1784 2.00000 46 -19.1777 2.00000 47 -19.1275 2.00000 48 -19.1213 2.00000 49 -19.0912 2.00000 50 -19.0826 2.00000 51 -18.9440 2.00000 52 -18.9051 2.00000 53 -18.9018 2.00000 54 -18.8925 2.00000 55 -18.8599 2.00000 56 -18.8423 2.00000 57 -18.8357 2.00000 58 -18.8356 2.00000 59 -18.8083 2.00000 60 -18.7893 2.00000 61 -18.7540 2.00000 62 -18.7305 2.00000 63 -13.4422 2.00000 64 -13.4407 2.00000 65 -12.8848 2.00000 66 -12.8791 2.00000 67 -12.8370 2.00000 68 -12.8343 2.00000 69 -12.7415 2.00000 70 -12.7381 2.00000 71 -11.5262 2.00000 72 -11.5251 2.00000 73 -11.5175 2.00000 74 -11.5169 2.00000 75 -11.4862 2.00000 76 -11.4860 2.00000 77 -11.1787 2.00000 78 -11.1740 2.00000 79 -11.1516 2.00000 80 -11.1476 2.00000 81 -11.1473 2.00000 82 -11.1415 2.00000 83 -11.1232 2.00000 84 -11.1185 2.00000 85 -11.0929 2.00000 86 -11.0908 2.00000 87 -11.0652 2.00000 88 -11.0604 2.00000 89 -11.0411 2.00000 90 -11.0357 2.00000 91 -11.0352 2.00000 92 -11.0339 2.00000 93 -11.0247 2.00000 94 -11.0230 2.00000 95 -9.4986 2.00000 96 -9.3153 2.00000 97 -9.2804 2.00000 98 -9.1265 2.00000 99 -9.0165 2.00000 100 -8.8426 2.00000 101 -8.8338 2.00000 102 -8.6013 2.00000 103 -8.1000 2.00000 104 -7.9762 2.00000 105 -7.8600 2.00000 106 -7.7409 2.00000 107 -7.6881 2.00000 108 -7.6818 2.00000 109 -7.6540 2.00000 110 -7.6338 2.00000 111 -7.6125 2.00000 112 -7.4994 2.00000 113 -7.4679 2.00000 114 -7.4498 2.00000 115 -7.4320 2.00000 116 -7.4271 2.00000 117 -7.4004 2.00000 118 -7.3554 2.00000 119 -7.3249 2.00000 120 -7.3074 2.00000 121 -7.2374 2.00000 122 -7.2061 2.00000 123 -7.1975 2.00000 124 -7.0916 2.00000 125 -7.0207 2.00000 126 -6.9726 2.00000 127 -6.9482 2.00000 128 -6.8907 2.00000 129 -6.8237 2.00000 130 -6.7426 2.00000 131 -6.6362 2.00000 132 -6.6315 2.00000 133 -6.6180 2.00000 134 -6.5640 2.00000 135 -6.5449 2.00000 136 -6.5370 2.00000 137 -6.4132 2.00000 138 -6.3758 2.00000 139 -6.3275 2.00000 140 -6.2292 2.00000 141 -6.2224 2.00000 142 -6.1778 2.00000 143 -6.0982 2.00000 144 -6.0804 2.00000 145 -5.9482 2.00000 146 -5.9066 2.00000 147 -5.7265 2.00000 148 -5.7203 2.00000 149 -5.3880 2.00000 150 -5.2906 2.00000 151 -5.2324 2.00000 152 -5.1592 2.00000 153 -4.9577 2.00000 154 -4.9020 2.00000 155 -4.8130 2.00000 156 -4.8118 2.00000 157 -4.7788 2.00000 158 -4.6976 2.00000 159 -4.6813 2.00000 160 -4.6058 2.00000 161 -4.6009 2.00000 162 -4.5918 2.00000 163 -4.5262 2.00000 164 -4.3859 2.00000 165 -4.3528 2.00000 166 -4.3425 2.00000 167 -4.1633 2.00000 168 -4.1239 2.00000 169 -3.8664 2.00000 170 -3.7468 2.00000 171 -3.7408 2.00000 172 -3.7047 2.00000 173 -3.6508 2.00000 174 -3.6417 2.00000 175 -3.5297 2.00000 176 -3.5112 2.00000 177 -3.4906 2.00000 178 -3.4365 2.00000 179 -3.4143 2.00000 180 -3.4000 2.00000 181 -3.2947 2.00000 182 -3.2652 2.00000 183 -3.2379 2.00000 184 -3.2181 2.00000 185 -3.1952 2.00000 186 -3.1731 2.00000 187 -3.1714 2.00000 188 -3.1577 2.00000 189 -3.1047 2.00000 190 -3.0962 2.00000 191 -3.0820 2.00000 192 -3.0246 2.00000 193 -3.0039 2.00000 194 -2.9452 2.00000 195 -2.9095 2.00000 196 -2.8763 2.00000 197 -2.8486 2.00000 198 -2.8038 2.00000 199 -2.7912 2.00000 200 -2.7393 2.00000 201 -2.7230 2.00000 202 -2.6867 2.00000 203 -2.5784 2.00000 204 -2.5617 2.00000 205 -2.5449 2.00000 206 -2.5314 2.00000 207 -2.5113 2.00000 208 -2.4838 2.00000 209 -2.4205 2.00000 210 -2.3698 2.00000 211 -2.3367 2.00000 212 -2.2884 2.00000 213 -2.2798 2.00000 214 -2.2728 2.00000 215 -2.2121 2.00000 216 -2.2073 2.00000 217 -2.1976 2.00000 218 -2.1134 2.00000 219 -2.0722 2.00000 220 -2.0344 2.00000 221 -1.9627 2.00000 222 -1.9525 2.00000 223 -1.9090 2.00000 224 -1.7994 2.00000 225 -1.7792 2.00000 226 -1.7700 2.00000 227 -1.7415 2.00000 228 -1.7112 2.00000 229 -1.6015 2.00000 230 -1.5778 2.00000 231 -1.5499 2.00000 232 -1.5314 2.00000 233 -1.5293 2.00000 234 -1.4646 2.00000 235 -1.4148 2.00000 236 -1.4010 2.00000 237 -1.3617 2.00000 238 -1.2889 2.00000 239 -1.2718 2.00000 240 -1.2648 2.00000 241 -1.2429 2.00000 242 -1.2066 2.00000 243 -1.1923 2.00000 244 -1.1871 2.00000 245 -1.1504 2.00000 246 -1.1393 2.00000 247 -1.0914 2.00000 248 -1.0900 2.00000 249 -1.0683 2.00000 250 -1.0450 2.00000 251 -1.0308 2.00000 252 -1.0118 2.00000 253 -0.9758 2.00000 254 -0.9688 2.00000 255 -0.9356 2.00000 256 -0.9164 2.00000 257 -0.9152 2.00000 258 -0.9074 2.00000 259 -0.9060 2.00000 260 -0.9007 2.00000 261 -0.8736 2.00000 262 -0.8354 2.00000 263 -0.8340 2.00000 264 -0.8094 2.00000 265 -0.8013 2.00000 266 -0.7770 2.00000 267 -0.7729 2.00000 268 -0.7269 2.00000 269 -0.6966 2.00000 270 -0.6961 2.00000 271 -0.6937 2.00000 272 -0.6709 2.00000 273 -0.6530 2.00000 274 -0.6487 2.00000 275 -0.5847 2.00000 276 -0.5624 2.00000 277 -0.5592 2.00000 278 -0.4833 2.00000 279 -0.3762 2.00000 280 -0.3558 2.00000 281 5.1769 0.00000 282 5.3926 0.00000 283 5.4423 0.00000 284 5.9797 0.00000 285 6.5249 0.00000 286 6.6617 0.00000 287 6.8611 0.00000 288 6.9373 0.00000 289 6.9578 0.00000 290 7.1197 0.00000 291 7.1279 0.00000 292 7.1430 0.00000 293 7.2523 0.00000 294 7.3419 0.00000 295 7.3615 0.00000 296 7.3827 0.00000 297 7.4079 0.00000 298 7.4593 0.00000 299 7.4643 0.00000 300 7.5487 0.00000 301 7.5564 0.00000 302 7.7306 0.00000 303 7.7507 0.00000 304 7.7571 0.00000 305 7.7719 0.00000 306 7.8181 0.00000 307 7.8490 0.00000 308 7.9112 0.00000 309 7.9316 0.00000 310 7.9378 0.00000 311 7.9584 0.00000 312 7.9676 0.00000 313 8.0454 0.00000 314 8.0466 0.00000 315 8.0635 0.00000 316 8.1080 0.00000 317 8.1366 0.00000 318 8.1433 0.00000 319 8.1812 0.00000 320 8.2382 0.00000 321 8.2488 0.00000 322 8.2514 0.00000 323 8.4103 0.00000 324 8.4153 0.00000 325 8.4402 0.00000 326 8.4421 0.00000 327 8.4813 0.00000 328 8.4875 0.00000 329 8.5640 0.00000 330 8.5765 0.00000 331 8.6268 0.00000 332 8.6858 0.00000 333 8.6938 0.00000 334 8.7492 0.00000 335 8.7557 0.00000 336 8.7901 0.00000 337 8.7902 0.00000 338 8.8060 0.00000 339 8.8189 0.00000 340 8.8469 0.00000 341 8.8968 0.00000 342 8.8971 0.00000 343 8.9212 0.00000 344 9.0265 0.00000 345 9.0502 0.00000 346 9.0558 0.00000 347 9.0598 0.00000 348 9.0908 0.00000 349 9.1233 0.00000 350 9.2210 0.00000 351 9.2347 0.00000 352 9.2373 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0134 2.00000 2 -28.0134 2.00000 3 -27.6379 2.00000 4 -27.6378 2.00000 5 -27.5435 2.00000 6 -27.5434 2.00000 7 -27.5371 2.00000 8 -27.5370 2.00000 9 -23.4837 2.00000 10 -23.4740 2.00000 11 -23.4141 2.00000 12 -23.4108 2.00000 13 -23.0995 2.00000 14 -23.0941 2.00000 15 -23.0408 2.00000 16 -23.0360 2.00000 17 -20.0484 2.00000 18 -20.0233 2.00000 19 -19.9539 2.00000 20 -19.9210 2.00000 21 -19.7922 2.00000 22 -19.7822 2.00000 23 -19.7409 2.00000 24 -19.7381 2.00000 25 -19.6902 2.00000 26 -19.6740 2.00000 27 -19.6342 2.00000 28 -19.6307 2.00000 29 -19.5703 2.00000 30 -19.5659 2.00000 31 -19.5577 2.00000 32 -19.5471 2.00000 33 -19.5328 2.00000 34 -19.5049 2.00000 35 -19.4976 2.00000 36 -19.4780 2.00000 37 -19.3118 2.00000 38 -19.2851 2.00000 39 -19.2390 2.00000 40 -19.2362 2.00000 41 -19.2249 2.00000 42 -19.2229 2.00000 43 -19.1895 2.00000 44 -19.1844 2.00000 45 -19.1750 2.00000 46 -19.1704 2.00000 47 -19.1311 2.00000 48 -19.1197 2.00000 49 -19.1092 2.00000 50 -19.0760 2.00000 51 -18.9435 2.00000 52 -18.9051 2.00000 53 -18.9048 2.00000 54 -18.8937 2.00000 55 -18.8589 2.00000 56 -18.8440 2.00000 57 -18.8384 2.00000 58 -18.8377 2.00000 59 -18.8072 2.00000 60 -18.7887 2.00000 61 -18.7536 2.00000 62 -18.7302 2.00000 63 -13.4447 2.00000 64 -13.4443 2.00000 65 -12.8867 2.00000 66 -12.8812 2.00000 67 -12.8275 2.00000 68 -12.8263 2.00000 69 -12.7417 2.00000 70 -12.7374 2.00000 71 -11.5265 2.00000 72 -11.5259 2.00000 73 -11.5184 2.00000 74 -11.5165 2.00000 75 -11.4891 2.00000 76 -11.4885 2.00000 77 -11.1796 2.00000 78 -11.1745 2.00000 79 -11.1526 2.00000 80 -11.1469 2.00000 81 -11.1464 2.00000 82 -11.1420 2.00000 83 -11.1239 2.00000 84 -11.1198 2.00000 85 -11.0932 2.00000 86 -11.0897 2.00000 87 -11.0652 2.00000 88 -11.0606 2.00000 89 -11.0396 2.00000 90 -11.0366 2.00000 91 -11.0359 2.00000 92 -11.0344 2.00000 93 -11.0250 2.00000 94 -11.0226 2.00000 95 -9.4648 2.00000 96 -9.2708 2.00000 97 -9.2494 2.00000 98 -9.0715 2.00000 99 -9.0663 2.00000 100 -8.8676 2.00000 101 -8.8648 2.00000 102 -8.7078 2.00000 103 -8.0714 2.00000 104 -8.0013 2.00000 105 -7.9117 2.00000 106 -7.7186 2.00000 107 -7.7118 2.00000 108 -7.6754 2.00000 109 -7.6639 2.00000 110 -7.6298 2.00000 111 -7.5990 2.00000 112 -7.5148 2.00000 113 -7.4937 2.00000 114 -7.4614 2.00000 115 -7.4369 2.00000 116 -7.4241 2.00000 117 -7.4003 2.00000 118 -7.3330 2.00000 119 -7.3174 2.00000 120 -7.2962 2.00000 121 -7.2820 2.00000 122 -7.1988 2.00000 123 -7.1346 2.00000 124 -7.0821 2.00000 125 -7.0380 2.00000 126 -6.9345 2.00000 127 -6.9157 2.00000 128 -6.8993 2.00000 129 -6.7438 2.00000 130 -6.7309 2.00000 131 -6.6644 2.00000 132 -6.6504 2.00000 133 -6.5965 2.00000 134 -6.5946 2.00000 135 -6.5575 2.00000 136 -6.5094 2.00000 137 -6.4099 2.00000 138 -6.3388 2.00000 139 -6.2734 2.00000 140 -6.2698 2.00000 141 -6.2610 2.00000 142 -6.1591 2.00000 143 -6.1306 2.00000 144 -6.1180 2.00000 145 -5.9381 2.00000 146 -5.9189 2.00000 147 -5.7422 2.00000 148 -5.6984 2.00000 149 -5.3731 2.00000 150 -5.3025 2.00000 151 -5.1669 2.00000 152 -5.1446 2.00000 153 -4.9932 2.00000 154 -4.8920 2.00000 155 -4.8593 2.00000 156 -4.8165 2.00000 157 -4.7972 2.00000 158 -4.6888 2.00000 159 -4.6845 2.00000 160 -4.6332 2.00000 161 -4.6102 2.00000 162 -4.5944 2.00000 163 -4.4859 2.00000 164 -4.3806 2.00000 165 -4.3192 2.00000 166 -4.2798 2.00000 167 -4.2404 2.00000 168 -4.2123 2.00000 169 -3.8216 2.00000 170 -3.8215 2.00000 171 -3.7755 2.00000 172 -3.6788 2.00000 173 -3.6110 2.00000 174 -3.5836 2.00000 175 -3.5228 2.00000 176 -3.4783 2.00000 177 -3.3899 2.00000 178 -3.3698 2.00000 179 -3.3591 2.00000 180 -3.2982 2.00000 181 -3.2833 2.00000 182 -3.2764 2.00000 183 -3.2133 2.00000 184 -3.1997 2.00000 185 -3.1988 2.00000 186 -3.1941 2.00000 187 -3.1496 2.00000 188 -3.1490 2.00000 189 -3.1362 2.00000 190 -3.1217 2.00000 191 -3.0703 2.00000 192 -3.0497 2.00000 193 -3.0410 2.00000 194 -2.9801 2.00000 195 -2.9310 2.00000 196 -2.9202 2.00000 197 -2.8851 2.00000 198 -2.8658 2.00000 199 -2.8095 2.00000 200 -2.7650 2.00000 201 -2.7454 2.00000 202 -2.6672 2.00000 203 -2.6181 2.00000 204 -2.6005 2.00000 205 -2.5994 2.00000 206 -2.5941 2.00000 207 -2.5264 2.00000 208 -2.5116 2.00000 209 -2.3938 2.00000 210 -2.3804 2.00000 211 -2.3343 2.00000 212 -2.3321 2.00000 213 -2.2460 2.00000 214 -2.2447 2.00000 215 -2.2108 2.00000 216 -2.1900 2.00000 217 -2.1544 2.00000 218 -2.0457 2.00000 219 -2.0090 2.00000 220 -2.0062 2.00000 221 -1.9539 2.00000 222 -1.9531 2.00000 223 -1.8645 2.00000 224 -1.7854 2.00000 225 -1.7612 2.00000 226 -1.7550 2.00000 227 -1.7528 2.00000 228 -1.7503 2.00000 229 -1.5693 2.00000 230 -1.5658 2.00000 231 -1.5474 2.00000 232 -1.5465 2.00000 233 -1.5230 2.00000 234 -1.4910 2.00000 235 -1.4375 2.00000 236 -1.4143 2.00000 237 -1.3493 2.00000 238 -1.3129 2.00000 239 -1.2847 2.00000 240 -1.2415 2.00000 241 -1.2116 2.00000 242 -1.2037 2.00000 243 -1.1963 2.00000 244 -1.1882 2.00000 245 -1.1592 2.00000 246 -1.1320 2.00000 247 -1.0958 2.00000 248 -1.0832 2.00000 249 -1.0689 2.00000 250 -1.0400 2.00000 251 -1.0085 2.00000 252 -1.0069 2.00000 253 -0.9806 2.00000 254 -0.9502 2.00000 255 -0.9418 2.00000 256 -0.9404 2.00000 257 -0.9170 2.00000 258 -0.9166 2.00000 259 -0.9020 2.00000 260 -0.9007 2.00000 261 -0.8675 2.00000 262 -0.8647 2.00000 263 -0.8507 2.00000 264 -0.8340 2.00000 265 -0.8207 2.00000 266 -0.7937 2.00000 267 -0.7598 2.00000 268 -0.7419 2.00000 269 -0.7380 2.00000 270 -0.7310 2.00000 271 -0.7289 2.00000 272 -0.6627 2.00000 273 -0.6474 2.00000 274 -0.6433 2.00000 275 -0.5748 2.00000 276 -0.5533 2.00000 277 -0.5530 2.00000 278 -0.5209 2.00000 279 -0.3746 2.00000 280 -0.3459 2.00000 281 5.2095 0.00000 282 5.4638 0.00000 283 6.2137 0.00000 284 6.2210 0.00000 285 6.3528 0.00000 286 6.4228 0.00000 287 6.5611 0.00000 288 6.7689 0.00000 289 6.7959 0.00000 290 6.8764 0.00000 291 7.0260 0.00000 292 7.0681 0.00000 293 7.1295 0.00000 294 7.1341 0.00000 295 7.2576 0.00000 296 7.3145 0.00000 297 7.3299 0.00000 298 7.3606 0.00000 299 7.3867 0.00000 300 7.6094 0.00000 301 7.6160 0.00000 302 7.6328 0.00000 303 7.7436 0.00000 304 7.7597 0.00000 305 7.7813 0.00000 306 7.8444 0.00000 307 7.8808 0.00000 308 7.9347 0.00000 309 7.9627 0.00000 310 8.0374 0.00000 311 8.0405 0.00000 312 8.0489 0.00000 313 8.0832 0.00000 314 8.0868 0.00000 315 8.1149 0.00000 316 8.1567 0.00000 317 8.2263 0.00000 318 8.2336 0.00000 319 8.2492 0.00000 320 8.2898 0.00000 321 8.3304 0.00000 322 8.3748 0.00000 323 8.3864 0.00000 324 8.3921 0.00000 325 8.4978 0.00000 326 8.5324 0.00000 327 8.5348 0.00000 328 8.5407 0.00000 329 8.5502 0.00000 330 8.5934 0.00000 331 8.5969 0.00000 332 8.7432 0.00000 333 8.7627 0.00000 334 8.7659 0.00000 335 8.7817 0.00000 336 8.7896 0.00000 337 8.8294 0.00000 338 8.8740 0.00000 339 8.8761 0.00000 340 8.9111 0.00000 341 8.9231 0.00000 342 8.9293 0.00000 343 8.9863 0.00000 344 9.0014 0.00000 345 9.0658 0.00000 346 9.0953 0.00000 347 9.1084 0.00000 348 9.1232 0.00000 349 9.1370 0.00000 350 9.1456 0.00000 351 9.2354 0.00000 352 9.2719 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0134 2.00000 2 -28.0134 2.00000 3 -27.6378 2.00000 4 -27.6378 2.00000 5 -27.5435 2.00000 6 -27.5435 2.00000 7 -27.5370 2.00000 8 -27.5370 2.00000 9 -23.4829 2.00000 10 -23.4749 2.00000 11 -23.4150 2.00000 12 -23.4100 2.00000 13 -23.1001 2.00000 14 -23.0935 2.00000 15 -23.0403 2.00000 16 -23.0366 2.00000 17 -20.0482 2.00000 18 -20.0237 2.00000 19 -19.9539 2.00000 20 -19.9216 2.00000 21 -19.7903 2.00000 22 -19.7815 2.00000 23 -19.7415 2.00000 24 -19.7406 2.00000 25 -19.6889 2.00000 26 -19.6746 2.00000 27 -19.6337 2.00000 28 -19.6324 2.00000 29 -19.5690 2.00000 30 -19.5681 2.00000 31 -19.5605 2.00000 32 -19.5438 2.00000 33 -19.5325 2.00000 34 -19.5026 2.00000 35 -19.5014 2.00000 36 -19.4769 2.00000 37 -19.3084 2.00000 38 -19.2880 2.00000 39 -19.2422 2.00000 40 -19.2321 2.00000 41 -19.2258 2.00000 42 -19.2250 2.00000 43 -19.1881 2.00000 44 -19.1860 2.00000 45 -19.1747 2.00000 46 -19.1727 2.00000 47 -19.1251 2.00000 48 -19.1235 2.00000 49 -19.1027 2.00000 50 -19.0811 2.00000 51 -18.9447 2.00000 52 -18.9052 2.00000 53 -18.9043 2.00000 54 -18.8941 2.00000 55 -18.8595 2.00000 56 -18.8433 2.00000 57 -18.8383 2.00000 58 -18.8373 2.00000 59 -18.8076 2.00000 60 -18.7888 2.00000 61 -18.7536 2.00000 62 -18.7304 2.00000 63 -13.4447 2.00000 64 -13.4443 2.00000 65 -12.8842 2.00000 66 -12.8839 2.00000 67 -12.8272 2.00000 68 -12.8265 2.00000 69 -12.7395 2.00000 70 -12.7393 2.00000 71 -11.5266 2.00000 72 -11.5262 2.00000 73 -11.5178 2.00000 74 -11.5171 2.00000 75 -11.4889 2.00000 76 -11.4887 2.00000 77 -11.1774 2.00000 78 -11.1773 2.00000 79 -11.1523 2.00000 80 -11.1520 2.00000 81 -11.1409 2.00000 82 -11.1408 2.00000 83 -11.1233 2.00000 84 -11.1230 2.00000 85 -11.0911 2.00000 86 -11.0911 2.00000 87 -11.0629 2.00000 88 -11.0628 2.00000 89 -11.0383 2.00000 90 -11.0380 2.00000 91 -11.0355 2.00000 92 -11.0353 2.00000 93 -11.0237 2.00000 94 -11.0236 2.00000 95 -9.4645 2.00000 96 -9.2706 2.00000 97 -9.2482 2.00000 98 -9.0728 2.00000 99 -9.0594 2.00000 100 -8.8788 2.00000 101 -8.8650 2.00000 102 -8.7037 2.00000 103 -8.0680 2.00000 104 -8.0052 2.00000 105 -7.9098 2.00000 106 -7.7245 2.00000 107 -7.7191 2.00000 108 -7.6659 2.00000 109 -7.6572 2.00000 110 -7.6264 2.00000 111 -7.5732 2.00000 112 -7.5683 2.00000 113 -7.5204 2.00000 114 -7.4462 2.00000 115 -7.4286 2.00000 116 -7.3949 2.00000 117 -7.3772 2.00000 118 -7.3600 2.00000 119 -7.3100 2.00000 120 -7.2949 2.00000 121 -7.2706 2.00000 122 -7.2009 2.00000 123 -7.1475 2.00000 124 -7.0746 2.00000 125 -7.0641 2.00000 126 -6.9251 2.00000 127 -6.9028 2.00000 128 -6.8890 2.00000 129 -6.7714 2.00000 130 -6.7312 2.00000 131 -6.6766 2.00000 132 -6.6742 2.00000 133 -6.5915 2.00000 134 -6.5669 2.00000 135 -6.5471 2.00000 136 -6.5310 2.00000 137 -6.3912 2.00000 138 -6.3043 2.00000 139 -6.2995 2.00000 140 -6.2760 2.00000 141 -6.2565 2.00000 142 -6.1505 2.00000 143 -6.1474 2.00000 144 -6.1179 2.00000 145 -5.9336 2.00000 146 -5.9218 2.00000 147 -5.7294 2.00000 148 -5.7125 2.00000 149 -5.3486 2.00000 150 -5.3122 2.00000 151 -5.1731 2.00000 152 -5.1649 2.00000 153 -4.9496 2.00000 154 -4.9473 2.00000 155 -4.8262 2.00000 156 -4.8037 2.00000 157 -4.7757 2.00000 158 -4.7471 2.00000 159 -4.6514 2.00000 160 -4.6275 2.00000 161 -4.6236 2.00000 162 -4.5996 2.00000 163 -4.4455 2.00000 164 -4.4355 2.00000 165 -4.3174 2.00000 166 -4.2870 2.00000 167 -4.2461 2.00000 168 -4.2058 2.00000 169 -3.8266 2.00000 170 -3.8246 2.00000 171 -3.7710 2.00000 172 -3.6671 2.00000 173 -3.6023 2.00000 174 -3.5961 2.00000 175 -3.5304 2.00000 176 -3.4652 2.00000 177 -3.3817 2.00000 178 -3.3612 2.00000 179 -3.3505 2.00000 180 -3.3271 2.00000 181 -3.3053 2.00000 182 -3.2585 2.00000 183 -3.2291 2.00000 184 -3.2169 2.00000 185 -3.1951 2.00000 186 -3.1774 2.00000 187 -3.1658 2.00000 188 -3.1330 2.00000 189 -3.1204 2.00000 190 -3.1050 2.00000 191 -3.0734 2.00000 192 -3.0576 2.00000 193 -3.0345 2.00000 194 -2.9713 2.00000 195 -2.9303 2.00000 196 -2.9051 2.00000 197 -2.8712 2.00000 198 -2.8623 2.00000 199 -2.7800 2.00000 200 -2.7733 2.00000 201 -2.7443 2.00000 202 -2.7366 2.00000 203 -2.6233 2.00000 204 -2.6184 2.00000 205 -2.5958 2.00000 206 -2.5750 2.00000 207 -2.5273 2.00000 208 -2.5151 2.00000 209 -2.3852 2.00000 210 -2.3524 2.00000 211 -2.3356 2.00000 212 -2.3291 2.00000 213 -2.2603 2.00000 214 -2.2530 2.00000 215 -2.1936 2.00000 216 -2.1873 2.00000 217 -2.1691 2.00000 218 -2.0613 2.00000 219 -2.0361 2.00000 220 -1.9718 2.00000 221 -1.9632 2.00000 222 -1.9453 2.00000 223 -1.8711 2.00000 224 -1.7779 2.00000 225 -1.7739 2.00000 226 -1.7689 2.00000 227 -1.7610 2.00000 228 -1.7455 2.00000 229 -1.5757 2.00000 230 -1.5593 2.00000 231 -1.5523 2.00000 232 -1.5414 2.00000 233 -1.4983 2.00000 234 -1.4837 2.00000 235 -1.4418 2.00000 236 -1.4078 2.00000 237 -1.3535 2.00000 238 -1.3231 2.00000 239 -1.2821 2.00000 240 -1.2371 2.00000 241 -1.2161 2.00000 242 -1.2027 2.00000 243 -1.1964 2.00000 244 -1.1876 2.00000 245 -1.1494 2.00000 246 -1.1350 2.00000 247 -1.1165 2.00000 248 -1.0724 2.00000 249 -1.0689 2.00000 250 -1.0369 2.00000 251 -1.0152 2.00000 252 -0.9984 2.00000 253 -0.9915 2.00000 254 -0.9792 2.00000 255 -0.9458 2.00000 256 -0.9428 2.00000 257 -0.9224 2.00000 258 -0.9031 2.00000 259 -0.9025 2.00000 260 -0.8852 2.00000 261 -0.8565 2.00000 262 -0.8510 2.00000 263 -0.8314 2.00000 264 -0.8188 2.00000 265 -0.8084 2.00000 266 -0.7978 2.00000 267 -0.7848 2.00000 268 -0.7441 2.00000 269 -0.7346 2.00000 270 -0.7299 2.00000 271 -0.7217 2.00000 272 -0.6777 2.00000 273 -0.6558 2.00000 274 -0.6453 2.00000 275 -0.5881 2.00000 276 -0.5769 2.00000 277 -0.5637 2.00000 278 -0.4666 2.00000 279 -0.3762 2.00000 280 -0.3650 2.00000 281 5.3782 0.00000 282 5.6920 0.00000 283 5.7945 0.00000 284 5.8698 0.00000 285 6.4107 0.00000 286 6.4704 0.00000 287 6.6019 0.00000 288 6.7360 0.00000 289 6.7550 0.00000 290 6.9037 0.00000 291 7.0992 0.00000 292 7.1061 0.00000 293 7.1522 0.00000 294 7.2695 0.00000 295 7.2863 0.00000 296 7.3741 0.00000 297 7.3787 0.00000 298 7.4708 0.00000 299 7.5086 0.00000 300 7.5183 0.00000 301 7.5889 0.00000 302 7.6563 0.00000 303 7.6578 0.00000 304 7.8030 0.00000 305 7.8364 0.00000 306 7.8451 0.00000 307 7.8825 0.00000 308 7.9150 0.00000 309 7.9174 0.00000 310 7.9574 0.00000 311 8.0287 0.00000 312 8.0309 0.00000 313 8.0625 0.00000 314 8.1200 0.00000 315 8.1256 0.00000 316 8.1578 0.00000 317 8.1936 0.00000 318 8.1953 0.00000 319 8.2583 0.00000 320 8.2604 0.00000 321 8.3641 0.00000 322 8.3641 0.00000 323 8.4057 0.00000 324 8.4119 0.00000 325 8.4595 0.00000 326 8.4614 0.00000 327 8.5165 0.00000 328 8.5169 0.00000 329 8.5392 0.00000 330 8.5737 0.00000 331 8.6322 0.00000 332 8.6393 0.00000 333 8.7006 0.00000 334 8.7117 0.00000 335 8.7654 0.00000 336 8.7935 0.00000 337 8.8099 0.00000 338 8.8216 0.00000 339 8.8484 0.00000 340 8.9303 0.00000 341 8.9478 0.00000 342 9.0033 0.00000 343 9.0375 0.00000 344 9.0406 0.00000 345 9.0921 0.00000 346 9.1025 0.00000 347 9.1494 0.00000 348 9.1598 0.00000 349 9.1708 0.00000 350 9.1793 0.00000 351 9.1996 0.00000 352 9.2704 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0134 2.00000 2 -28.0134 2.00000 3 -27.6379 2.00000 4 -27.6378 2.00000 5 -27.5435 2.00000 6 -27.5435 2.00000 7 -27.5371 2.00000 8 -27.5370 2.00000 9 -23.4821 2.00000 10 -23.4757 2.00000 11 -23.4159 2.00000 12 -23.4092 2.00000 13 -23.1006 2.00000 14 -23.0930 2.00000 15 -23.0398 2.00000 16 -23.0372 2.00000 17 -20.0489 2.00000 18 -20.0228 2.00000 19 -19.9542 2.00000 20 -19.9211 2.00000 21 -19.7884 2.00000 22 -19.7819 2.00000 23 -19.7441 2.00000 24 -19.7407 2.00000 25 -19.6869 2.00000 26 -19.6752 2.00000 27 -19.6343 2.00000 28 -19.6327 2.00000 29 -19.5697 2.00000 30 -19.5668 2.00000 31 -19.5630 2.00000 32 -19.5411 2.00000 33 -19.5329 2.00000 34 -19.5043 2.00000 35 -19.5015 2.00000 36 -19.4756 2.00000 37 -19.3044 2.00000 38 -19.2902 2.00000 39 -19.2467 2.00000 40 -19.2279 2.00000 41 -19.2273 2.00000 42 -19.2265 2.00000 43 -19.1895 2.00000 44 -19.1815 2.00000 45 -19.1769 2.00000 46 -19.1750 2.00000 47 -19.1260 2.00000 48 -19.1166 2.00000 49 -19.1000 2.00000 50 -19.0864 2.00000 51 -18.9439 2.00000 52 -18.9056 2.00000 53 -18.9049 2.00000 54 -18.8946 2.00000 55 -18.8602 2.00000 56 -18.8422 2.00000 57 -18.8388 2.00000 58 -18.8364 2.00000 59 -18.8077 2.00000 60 -18.7888 2.00000 61 -18.7537 2.00000 62 -18.7305 2.00000 63 -13.4452 2.00000 64 -13.4438 2.00000 65 -12.8863 2.00000 66 -12.8816 2.00000 67 -12.8283 2.00000 68 -12.8252 2.00000 69 -12.7417 2.00000 70 -12.7372 2.00000 71 -11.5266 2.00000 72 -11.5263 2.00000 73 -11.5192 2.00000 74 -11.5157 2.00000 75 -11.4889 2.00000 76 -11.4887 2.00000 77 -11.1795 2.00000 78 -11.1747 2.00000 79 -11.1522 2.00000 80 -11.1478 2.00000 81 -11.1470 2.00000 82 -11.1415 2.00000 83 -11.1249 2.00000 84 -11.1191 2.00000 85 -11.0927 2.00000 86 -11.0907 2.00000 87 -11.0655 2.00000 88 -11.0601 2.00000 89 -11.0399 2.00000 90 -11.0366 2.00000 91 -11.0362 2.00000 92 -11.0341 2.00000 93 -11.0250 2.00000 94 -11.0224 2.00000 95 -9.4642 2.00000 96 -9.2697 2.00000 97 -9.2463 2.00000 98 -9.0734 2.00000 99 -9.0555 2.00000 100 -8.8802 2.00000 101 -8.8744 2.00000 102 -8.6988 2.00000 103 -8.0718 2.00000 104 -7.9995 2.00000 105 -7.9087 2.00000 106 -7.7464 2.00000 107 -7.7085 2.00000 108 -7.6687 2.00000 109 -7.6541 2.00000 110 -7.6183 2.00000 111 -7.6129 2.00000 112 -7.5187 2.00000 113 -7.4997 2.00000 114 -7.4597 2.00000 115 -7.4355 2.00000 116 -7.4090 2.00000 117 -7.3910 2.00000 118 -7.3262 2.00000 119 -7.3083 2.00000 120 -7.3062 2.00000 121 -7.2695 2.00000 122 -7.1842 2.00000 123 -7.1728 2.00000 124 -7.0996 2.00000 125 -7.0352 2.00000 126 -6.9132 2.00000 127 -6.9022 2.00000 128 -6.8831 2.00000 129 -6.7908 2.00000 130 -6.7512 2.00000 131 -6.6563 2.00000 132 -6.6350 2.00000 133 -6.6341 2.00000 134 -6.6248 2.00000 135 -6.5274 2.00000 136 -6.5024 2.00000 137 -6.3752 2.00000 138 -6.3050 2.00000 139 -6.2997 2.00000 140 -6.2745 2.00000 141 -6.2558 2.00000 142 -6.1774 2.00000 143 -6.1277 2.00000 144 -6.1168 2.00000 145 -5.9494 2.00000 146 -5.9013 2.00000 147 -5.7297 2.00000 148 -5.7205 2.00000 149 -5.3625 2.00000 150 -5.2559 2.00000 151 -5.2103 2.00000 152 -5.1608 2.00000 153 -4.9740 2.00000 154 -4.9401 2.00000 155 -4.8361 2.00000 156 -4.8119 2.00000 157 -4.7832 2.00000 158 -4.6787 2.00000 159 -4.6700 2.00000 160 -4.6311 2.00000 161 -4.6151 2.00000 162 -4.6023 2.00000 163 -4.4905 2.00000 164 -4.4185 2.00000 165 -4.3105 2.00000 166 -4.2952 2.00000 167 -4.2423 2.00000 168 -4.2109 2.00000 169 -3.8270 2.00000 170 -3.8184 2.00000 171 -3.7821 2.00000 172 -3.6618 2.00000 173 -3.6191 2.00000 174 -3.5870 2.00000 175 -3.4946 2.00000 176 -3.4572 2.00000 177 -3.3927 2.00000 178 -3.3619 2.00000 179 -3.3523 2.00000 180 -3.3239 2.00000 181 -3.2963 2.00000 182 -3.2825 2.00000 183 -3.2447 2.00000 184 -3.2070 2.00000 185 -3.1799 2.00000 186 -3.1737 2.00000 187 -3.1550 2.00000 188 -3.1199 2.00000 189 -3.1110 2.00000 190 -3.1021 2.00000 191 -3.0900 2.00000 192 -3.0632 2.00000 193 -3.0294 2.00000 194 -2.9993 2.00000 195 -2.9432 2.00000 196 -2.9339 2.00000 197 -2.8642 2.00000 198 -2.8291 2.00000 199 -2.7868 2.00000 200 -2.7611 2.00000 201 -2.7325 2.00000 202 -2.7294 2.00000 203 -2.6285 2.00000 204 -2.6167 2.00000 205 -2.6043 2.00000 206 -2.5624 2.00000 207 -2.5217 2.00000 208 -2.5074 2.00000 209 -2.4240 2.00000 210 -2.3446 2.00000 211 -2.3253 2.00000 212 -2.3239 2.00000 213 -2.2757 2.00000 214 -2.2435 2.00000 215 -2.2065 2.00000 216 -2.1743 2.00000 217 -2.1622 2.00000 218 -2.0747 2.00000 219 -1.9974 2.00000 220 -1.9946 2.00000 221 -1.9751 2.00000 222 -1.9554 2.00000 223 -1.8745 2.00000 224 -1.8005 2.00000 225 -1.7709 2.00000 226 -1.7615 2.00000 227 -1.7614 2.00000 228 -1.7520 2.00000 229 -1.5704 2.00000 230 -1.5546 2.00000 231 -1.5516 2.00000 232 -1.5430 2.00000 233 -1.4859 2.00000 234 -1.4822 2.00000 235 -1.4345 2.00000 236 -1.4037 2.00000 237 -1.3557 2.00000 238 -1.3104 2.00000 239 -1.2719 2.00000 240 -1.2692 2.00000 241 -1.2269 2.00000 242 -1.2230 2.00000 243 -1.2009 2.00000 244 -1.1930 2.00000 245 -1.1663 2.00000 246 -1.1495 2.00000 247 -1.0945 2.00000 248 -1.0893 2.00000 249 -1.0492 2.00000 250 -1.0240 2.00000 251 -1.0129 2.00000 252 -1.0021 2.00000 253 -0.9643 2.00000 254 -0.9462 2.00000 255 -0.9416 2.00000 256 -0.9221 2.00000 257 -0.9210 2.00000 258 -0.9131 2.00000 259 -0.8973 2.00000 260 -0.8792 2.00000 261 -0.8769 2.00000 262 -0.8718 2.00000 263 -0.8602 2.00000 264 -0.8259 2.00000 265 -0.8195 2.00000 266 -0.7820 2.00000 267 -0.7725 2.00000 268 -0.7399 2.00000 269 -0.7230 2.00000 270 -0.7198 2.00000 271 -0.7165 2.00000 272 -0.6906 2.00000 273 -0.6547 2.00000 274 -0.6469 2.00000 275 -0.6006 2.00000 276 -0.5915 2.00000 277 -0.5567 2.00000 278 -0.4792 2.00000 279 -0.3652 2.00000 280 -0.3593 2.00000 281 5.4626 0.00000 282 5.7182 0.00000 283 5.9467 0.00000 284 5.9781 0.00000 285 6.0479 0.00000 286 6.2232 0.00000 287 6.3499 0.00000 288 6.7239 0.00000 289 7.0042 0.00000 290 7.0044 0.00000 291 7.1556 0.00000 292 7.2196 0.00000 293 7.2199 0.00000 294 7.2758 0.00000 295 7.3340 0.00000 296 7.3886 0.00000 297 7.3909 0.00000 298 7.3978 0.00000 299 7.4577 0.00000 300 7.5874 0.00000 301 7.6260 0.00000 302 7.6714 0.00000 303 7.7475 0.00000 304 7.7620 0.00000 305 7.7896 0.00000 306 7.8583 0.00000 307 7.8958 0.00000 308 7.8971 0.00000 309 7.9217 0.00000 310 7.9765 0.00000 311 8.0128 0.00000 312 8.0465 0.00000 313 8.0723 0.00000 314 8.1019 0.00000 315 8.1452 0.00000 316 8.1560 0.00000 317 8.1601 0.00000 318 8.2262 0.00000 319 8.2402 0.00000 320 8.2580 0.00000 321 8.2930 0.00000 322 8.3377 0.00000 323 8.3491 0.00000 324 8.3740 0.00000 325 8.4161 0.00000 326 8.4467 0.00000 327 8.4480 0.00000 328 8.5541 0.00000 329 8.5556 0.00000 330 8.6255 0.00000 331 8.6322 0.00000 332 8.6881 0.00000 333 8.7169 0.00000 334 8.7588 0.00000 335 8.7697 0.00000 336 8.7759 0.00000 337 8.8091 0.00000 338 8.8756 0.00000 339 8.8807 0.00000 340 8.8869 0.00000 341 8.9082 0.00000 342 8.9315 0.00000 343 8.9686 0.00000 344 9.0393 0.00000 345 9.0449 0.00000 346 9.0951 0.00000 347 9.1839 0.00000 348 9.2005 0.00000 349 9.2070 0.00000 350 9.2200 0.00000 351 9.2545 0.00000 352 9.2791 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.145 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.145 -2.157 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.733 0.000 0.000 -16.487 0.000 0.000 -0.001 -0.001 0.000 -16.735 0.001 0.000 -16.489 0.001 -0.001 -0.001 0.000 0.001 -16.735 0.000 0.001 -16.489 0.000 0.000 -16.487 0.000 0.000 -16.237 0.000 0.000 -0.001 -0.001 0.000 -16.489 0.001 0.000 -16.240 0.001 -0.001 -0.001 0.000 0.001 -16.489 0.000 0.001 -16.239 0.000 0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.222 0.000 0.089 0.014 0.000 -0.077 -0.001 0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 3.377 0.000 0.000 -1.350 0.000 0.000 0.034 0.010 0.000 0.000 0.000 -0.018 0.089 0.000 3.237 -0.004 0.000 -1.241 0.012 0.000 0.000 0.034 -0.013 -0.006 -0.025 0.014 0.000 -0.004 3.313 0.000 0.012 -1.304 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.350 0.000 0.000 1.334 0.000 0.000 -0.027 -0.008 0.000 0.000 0.000 0.018 -0.077 0.000 -1.241 0.012 0.000 1.255 -0.020 0.000 0.000 -0.028 0.014 0.005 0.025 -0.001 0.000 0.012 -1.304 0.000 -0.020 1.304 0.000 0.000 0.014 0.009 0.011 0.000 0.000 0.034 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.034 -0.018 0.000 -0.028 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.006 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994866 Edisp (eV): -12.69446 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.88103 1159.88103 1159.88103 Ewald -5376.83891 -8313.42969 -7330.49559 -0.00000 0.00000 409.38217 Hartree 5863.32637 3873.26000 4323.13096 0.00001 0.00005 272.45689 E(xc) -2509.74702 -2514.26895 -2511.21344 0.00014 0.00002 1.24324 Local -8773.83685 -4053.95938 -5292.36001 0.00177 -0.00006 -656.72615 n-local -688.24926 -696.64823 -689.25371 -0.01474 -0.00020 -1.68821 augment 157.22301 170.15936 156.57587 -0.00212 0.00010 -0.84232 Kinetic 10182.06013 10390.10229 10197.56761 0.06253 0.00090 -24.34951 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.79881 -14.83508 -13.53686 -0.00000 0.00000 0.27379 ------------------------------------------------------------------------------------- Total 0.01969 0.26134 0.29585 0.00000 0.00000 -0.25009 in kB 0.02119 0.28126 0.31840 0.00000 0.00000 -0.26915 external pressure = 0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.72 direct lattice vectors reciprocal lattice vectors 19.731963770 0.000000000 -0.099875827 0.050702582 -0.062504974 0.004620759 9.865981885 7.999363336 -0.049937913 0.000000000 0.125009949 0.000000000 -0.859942826 0.000000000 9.435965665 0.000536666 0.000000000 0.106026403 length of vectors 19.732216536 12.701571011 9.475069905 0.080616220 0.125009949 0.106027762 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.142E-04 0.508E+02 0.127E+03 0.316E-12 -.513E+02 0.571E+00 0.000E+00 0.509E+00 0.252E-03 0.845E-07 0.260E-03 0.128E+03 -.142E-04 -.508E+02 -.127E+03 -.186E-11 0.513E+02 -.571E+00 0.000E+00 -.509E+00 -.252E-03 -.845E-07 -.260E-03 -.133E+03 -.693E-05 0.571E+02 0.132E+03 -.174E-12 -.574E+02 0.745E+00 0.000E+00 0.251E+00 0.107E-01 0.164E-06 0.288E-02 0.133E+03 0.693E-05 -.571E+02 -.132E+03 0.169E-10 0.574E+02 -.745E+00 0.000E+00 -.251E+00 -.107E-01 -.164E-06 -.288E-02 -.343E+02 -.765E+02 -.643E+02 0.337E+02 0.759E+02 0.649E+02 0.475E+00 0.584E+00 -.478E+00 0.420E-02 0.135E-02 -.451E-02 0.343E+02 -.765E+02 0.643E+02 -.337E+02 0.759E+02 -.649E+02 -.475E+00 0.584E+00 0.478E+00 -.420E-02 0.135E-02 0.451E-02 0.343E+02 0.765E+02 0.643E+02 -.337E+02 -.759E+02 -.649E+02 -.475E+00 -.584E+00 0.478E+00 -.420E-02 -.135E-02 0.451E-02 -.343E+02 0.765E+02 -.643E+02 0.337E+02 -.759E+02 0.649E+02 0.475E+00 -.584E+00 -.478E+00 0.420E-02 -.135E-02 -.451E-02 -.767E-12 0.249E-13 -.209E-11 0.611E-12 0.124E-11 0.146E-12 0.252E-27 0.000E+00 0.000E+00 -.392E-12 0.218E-12 -.284E-12 0.216E-13 0.113E-12 0.369E-13 0.172E-13 -.957E-12 -.532E-14 -.505E-28 0.000E+00 0.000E+00 -.465E-12 -.518E-12 -.963E-12 -.552E-13 -.478E-13 -.276E-13 0.475E-12 -.198E-12 0.138E-12 0.000E+00 0.000E+00 0.000E+00 -.159E-12 -.634E-12 0.361E-12 -.389E-12 -.399E-12 0.188E-11 0.364E-11 0.768E-11 -.173E-11 -.252E-28 0.000E+00 0.000E+00 0.282E-12 -.244E-12 0.246E-12 -.168E+01 0.185E+01 0.428E+01 0.165E+01 -.172E+01 -.475E+01 0.424E-01 -.961E-01 0.467E+00 -.580E-04 0.111E-02 0.176E-02 0.168E+01 0.185E+01 -.428E+01 -.165E+01 -.172E+01 0.475E+01 -.424E-01 -.961E-01 -.467E+00 0.581E-04 0.111E-02 -.176E-02 0.168E+01 -.185E+01 -.428E+01 -.165E+01 0.172E+01 0.475E+01 -.424E-01 0.961E-01 -.467E+00 0.580E-04 -.111E-02 -.176E-02 -.168E+01 -.185E+01 0.428E+01 0.165E+01 0.172E+01 -.475E+01 0.424E-01 0.961E-01 0.467E+00 -.581E-04 -.111E-02 0.176E-02 -.574E+02 -.167E+01 -.298E+01 0.564E+02 -.153E+00 0.384E+01 0.101E+01 0.179E+01 -.866E+00 0.610E-02 0.386E-02 0.421E-03 0.574E+02 -.167E+01 0.298E+01 -.564E+02 -.153E+00 -.384E+01 -.101E+01 0.179E+01 0.866E+00 -.610E-02 0.386E-02 -.421E-03 0.574E+02 0.167E+01 0.298E+01 -.564E+02 0.153E+00 -.384E+01 -.101E+01 -.179E+01 0.866E+00 -.610E-02 -.386E-02 -.421E-03 -.574E+02 0.167E+01 -.298E+01 0.564E+02 0.153E+00 0.384E+01 0.101E+01 -.179E+01 -.866E+00 0.610E-02 -.386E-02 0.421E-03 0.463E+02 0.297E+01 0.933E+01 -.486E+02 -.197E+01 -.906E+01 0.232E+01 -.977E+00 -.276E+00 -.879E-02 0.269E-02 -.273E-02 -.463E+02 0.297E+01 -.933E+01 0.486E+02 -.197E+01 0.906E+01 -.232E+01 -.977E+00 0.276E+00 0.880E-02 0.269E-02 0.273E-02 -.463E+02 -.297E+01 -.933E+01 0.486E+02 0.197E+01 0.906E+01 -.232E+01 0.977E+00 0.276E+00 0.879E-02 -.269E-02 0.273E-02 0.463E+02 -.297E+01 0.933E+01 -.486E+02 0.197E+01 -.906E+01 0.232E+01 0.977E+00 -.276E+00 -.880E-02 -.269E-02 -.273E-02 0.160E+02 -.689E-05 -.555E+02 -.164E+02 -.180E-12 0.557E+02 0.407E+00 0.542E-19 -.220E+00 0.286E-02 0.223E-06 0.128E-01 -.160E+02 0.689E-05 0.555E+02 0.164E+02 -.235E-12 -.557E+02 -.407E+00 -.542E-19 0.220E+00 -.286E-02 -.223E-06 -.128E-01 0.315E+02 -.648E-05 0.754E+02 -.321E+02 -.862E-11 -.760E+02 0.558E+00 0.000E+00 0.629E+00 0.671E-02 0.205E-06 0.833E-02 -.315E+02 0.648E-05 -.754E+02 0.321E+02 0.570E-11 0.760E+02 -.558E+00 0.000E+00 -.629E+00 -.671E-02 -.205E-06 -.833E-02 0.197E+02 -.801E+02 0.294E+02 -.200E+02 0.803E+02 -.298E+02 0.268E+00 -.119E+00 0.346E+00 0.275E-02 0.193E-02 0.142E-02 -.197E+02 -.801E+02 -.294E+02 0.200E+02 0.803E+02 0.298E+02 -.268E+00 -.119E+00 -.346E+00 -.275E-02 0.193E-02 -.142E-02 -.197E+02 0.801E+02 -.294E+02 0.200E+02 -.803E+02 0.298E+02 -.268E+00 0.119E+00 -.346E+00 -.275E-02 -.193E-02 -.142E-02 0.197E+02 0.801E+02 0.294E+02 -.200E+02 -.803E+02 -.298E+02 0.268E+00 0.119E+00 0.346E+00 0.275E-02 -.193E-02 0.142E-02 0.275E+02 -.214E+03 0.970E+02 -.377E+02 0.250E+03 -.117E+03 0.102E+02 -.354E+02 0.196E+02 0.507E-02 0.297E-04 0.383E-03 -.275E+02 -.214E+03 -.970E+02 0.377E+02 0.250E+03 0.117E+03 -.102E+02 -.354E+02 -.196E+02 -.507E-02 0.297E-04 -.383E-03 -.275E+02 0.214E+03 -.970E+02 0.377E+02 -.250E+03 0.117E+03 -.102E+02 0.354E+02 -.196E+02 -.507E-02 -.297E-04 -.383E-03 0.275E+02 0.214E+03 0.970E+02 -.377E+02 -.250E+03 -.117E+03 0.102E+02 0.354E+02 0.196E+02 0.507E-02 -.297E-04 0.383E-03 0.466E+01 0.225E+03 0.115E+03 -.135E+02 -.261E+03 -.137E+03 0.890E+01 0.359E+02 0.220E+02 0.364E-03 -.701E-03 0.305E-02 -.466E+01 0.225E+03 -.115E+03 0.135E+02 -.261E+03 0.137E+03 -.890E+01 0.359E+02 -.220E+02 -.364E-03 -.700E-03 -.305E-02 -.466E+01 -.225E+03 -.115E+03 0.135E+02 0.261E+03 0.137E+03 -.890E+01 -.359E+02 -.220E+02 -.364E-03 0.701E-03 -.305E-02 0.466E+01 -.225E+03 0.115E+03 -.135E+02 0.261E+03 -.137E+03 0.890E+01 -.359E+02 0.220E+02 0.364E-03 0.700E-03 0.305E-02 0.337E+02 0.326E+01 -.237E+03 -.481E+02 -.421E+01 0.279E+03 0.144E+02 0.955E+00 -.416E+02 0.154E-02 0.998E-03 0.135E-02 -.337E+02 0.326E+01 0.237E+03 0.481E+02 -.421E+01 -.279E+03 -.144E+02 0.955E+00 0.416E+02 -.154E-02 0.998E-03 -.134E-02 -.337E+02 -.326E+01 0.237E+03 0.481E+02 0.421E+01 -.279E+03 -.144E+02 -.955E+00 0.416E+02 -.154E-02 -.998E-03 -.135E-02 0.337E+02 -.326E+01 -.237E+03 -.481E+02 0.421E+01 0.279E+03 0.144E+02 -.955E+00 -.416E+02 0.154E-02 -.998E-03 0.134E-02 -.137E+02 -.201E+03 0.106E+03 0.526E+01 0.235E+03 -.124E+03 0.852E+01 -.339E+02 0.176E+02 -.559E-03 0.639E-02 -.388E-03 0.137E+02 -.201E+03 -.106E+03 -.526E+01 0.235E+03 0.124E+03 -.852E+01 -.339E+02 -.176E+02 0.560E-03 0.639E-02 0.388E-03 0.137E+02 0.201E+03 -.106E+03 -.526E+01 -.235E+03 0.124E+03 -.852E+01 0.339E+02 -.176E+02 0.559E-03 -.639E-02 0.388E-03 -.137E+02 0.201E+03 0.106E+03 0.526E+01 -.235E+03 -.124E+03 0.852E+01 0.339E+02 0.176E+02 -.560E-03 -.639E-02 -.388E-03 0.173E+02 0.196E+03 0.108E+03 -.282E+02 -.229E+03 -.126E+03 0.110E+02 0.329E+02 0.177E+02 0.717E-02 0.466E-02 0.467E-02 -.173E+02 0.196E+03 -.108E+03 0.282E+02 -.229E+03 0.126E+03 -.110E+02 0.329E+02 -.177E+02 -.717E-02 0.466E-02 -.467E-02 -.173E+02 -.196E+03 -.108E+03 0.282E+02 0.229E+03 0.126E+03 -.110E+02 -.329E+02 -.177E+02 -.717E-02 -.466E-02 -.467E-02 0.173E+02 -.196E+03 0.108E+03 -.282E+02 0.229E+03 -.126E+03 0.110E+02 -.329E+02 0.177E+02 0.717E-02 -.466E-02 0.467E-02 0.311E+02 -.186E+01 -.217E+03 -.434E+02 0.300E+01 0.256E+03 0.123E+02 -.114E+01 -.386E+02 0.781E-02 0.281E-02 0.162E-02 -.311E+02 -.186E+01 0.217E+03 0.434E+02 0.300E+01 -.256E+03 -.123E+02 -.114E+01 0.386E+02 -.781E-02 0.281E-02 -.162E-02 -.311E+02 0.186E+01 0.217E+03 0.434E+02 -.300E+01 -.256E+03 -.123E+02 0.114E+01 0.386E+02 -.781E-02 -.281E-02 -.162E-02 0.311E+02 0.186E+01 -.217E+03 -.434E+02 -.300E+01 0.256E+03 0.123E+02 0.114E+01 -.386E+02 0.781E-02 -.281E-02 0.162E-02 -.247E+03 -.489E+02 -.103E+02 0.288E+03 0.553E+02 0.141E+02 -.405E+02 -.635E+01 -.373E+01 0.729E-02 0.361E-03 0.581E-03 0.247E+03 -.489E+02 0.103E+02 -.288E+03 0.553E+02 -.141E+02 0.405E+02 -.635E+01 0.373E+01 -.729E-02 0.361E-03 -.581E-03 0.247E+03 0.489E+02 0.103E+02 -.288E+03 -.553E+02 -.141E+02 0.405E+02 0.635E+01 0.373E+01 -.729E-02 -.361E-03 -.581E-03 -.247E+03 0.489E+02 -.103E+02 0.288E+03 -.553E+02 0.141E+02 -.405E+02 0.635E+01 -.373E+01 0.729E-02 -.361E-03 0.581E-03 -.270E+03 0.181E+02 -.286E+00 0.317E+03 -.193E+02 0.110E+01 -.470E+02 0.123E+01 -.854E+00 0.426E-02 0.186E-02 0.242E-02 0.270E+03 0.181E+02 0.286E+00 -.317E+03 -.193E+02 -.110E+01 0.470E+02 0.123E+01 0.854E+00 -.426E-02 0.186E-02 -.242E-02 0.270E+03 -.181E+02 0.286E+00 -.317E+03 0.193E+02 -.110E+01 0.470E+02 -.123E+01 0.854E+00 -.426E-02 -.186E-02 -.242E-02 -.270E+03 -.181E+02 -.286E+00 0.317E+03 0.193E+02 0.110E+01 -.470E+02 -.123E+01 -.854E+00 0.426E-02 -.186E-02 0.242E-02 -.409E+01 -.105E-06 -.115E+03 -.987E+01 -.411E-11 0.824E+02 0.140E+02 0.000E+00 0.330E+02 -.266E-02 -.408E-06 0.875E-02 0.409E+01 0.105E-06 0.115E+03 0.987E+01 -.832E-12 -.824E+02 -.140E+02 0.000E+00 -.330E+02 0.266E-02 0.408E-06 -.875E-02 0.992E+00 0.283E-05 -.109E+03 -.554E+01 -.107E-11 0.763E+02 0.453E+01 -.271E-19 0.328E+02 0.406E-02 -.106E-06 -.513E-02 -.992E+00 -.283E-05 0.109E+03 0.554E+01 0.763E-11 -.763E+02 -.453E+01 0.271E-19 -.328E+02 -.406E-02 0.106E-06 0.513E-02 0.226E+02 0.531E+02 0.164E-01 -.278E+02 -.208E+02 -.988E+01 0.524E+01 -.323E+02 0.992E+01 0.443E-02 -.107E-02 -.276E-02 -.226E+02 0.531E+02 -.164E-01 0.278E+02 -.208E+02 0.988E+01 -.524E+01 -.323E+02 -.992E+01 -.443E-02 -.107E-02 0.276E-02 -.226E+02 -.531E+02 -.164E-01 0.278E+02 0.208E+02 0.988E+01 -.524E+01 0.323E+02 -.992E+01 -.443E-02 0.107E-02 0.276E-02 0.226E+02 -.531E+02 0.164E-01 -.278E+02 0.208E+02 -.988E+01 0.524E+01 0.323E+02 0.992E+01 0.443E-02 0.107E-02 -.276E-02 0.185E+02 -.106E+03 0.150E+03 -.539E+02 0.989E+02 -.168E+03 0.354E+02 0.685E+01 0.180E+02 0.263E-02 0.365E-02 0.594E-02 -.185E+02 -.106E+03 -.150E+03 0.539E+02 0.989E+02 0.168E+03 -.354E+02 0.685E+01 -.180E+02 -.263E-02 0.365E-02 -.594E-02 -.185E+02 0.106E+03 -.150E+03 0.539E+02 -.989E+02 0.168E+03 -.354E+02 -.685E+01 -.180E+02 -.263E-02 -.365E-02 -.594E-02 0.185E+02 0.106E+03 0.150E+03 -.539E+02 -.989E+02 -.168E+03 0.354E+02 -.685E+01 0.180E+02 0.263E-02 -.365E-02 0.594E-02 0.242E+02 0.120E+03 0.752E+02 -.616E+02 -.110E+03 -.722E+02 0.374E+02 -.106E+02 -.302E+01 0.505E-02 0.117E-01 -.189E-01 -.242E+02 0.120E+03 -.752E+02 0.616E+02 -.110E+03 0.722E+02 -.374E+02 -.106E+02 0.302E+01 -.505E-02 0.117E-01 0.189E-01 -.242E+02 -.120E+03 -.752E+02 0.616E+02 0.110E+03 0.722E+02 -.374E+02 0.106E+02 0.302E+01 -.505E-02 -.117E-01 0.189E-01 0.242E+02 -.120E+03 0.752E+02 -.616E+02 0.110E+03 -.722E+02 0.374E+02 0.106E+02 -.302E+01 0.505E-02 -.117E-01 -.189E-01 -.186E+02 0.349E+02 -.286E+02 0.397E+02 -.129E+02 0.414E+02 -.210E+02 -.221E+02 -.128E+02 0.314E-02 0.399E-02 0.397E-02 0.186E+02 0.349E+02 0.286E+02 -.397E+02 -.129E+02 -.414E+02 0.210E+02 -.221E+02 0.128E+02 -.314E-02 0.399E-02 -.397E-02 0.186E+02 -.349E+02 0.286E+02 -.397E+02 0.129E+02 -.414E+02 0.210E+02 0.221E+02 0.128E+02 -.314E-02 -.399E-02 -.397E-02 -.186E+02 -.349E+02 -.286E+02 0.397E+02 0.129E+02 0.414E+02 -.210E+02 0.221E+02 -.128E+02 0.314E-02 -.399E-02 0.397E-02 0.322E+02 0.109E-04 -.504E+02 -.604E+02 -.233E-11 0.276E+02 0.281E+02 -.271E-19 0.228E+02 0.996E-02 -.108E-06 -.164E-01 -.322E+02 -.109E-04 0.504E+02 0.604E+02 0.754E-11 -.276E+02 -.281E+02 0.271E-19 -.228E+02 -.996E-02 0.108E-06 0.164E-01 -.718E+02 0.692E-05 -.366E+02 0.797E+02 -.474E-12 0.381E+02 -.787E+01 0.000E+00 -.149E+01 0.149E-02 -.964E-07 0.120E-02 0.718E+02 -.692E-05 0.366E+02 -.797E+02 -.229E-12 -.381E+02 0.787E+01 0.000E+00 0.149E+01 -.149E-02 0.964E-07 -.120E-02 0.325E+02 -.364E-06 -.912E+02 -.365E+02 -.475E-12 0.987E+02 0.406E+01 -.339E-20 -.744E+01 0.474E-03 -.275E-08 0.686E-03 -.325E+02 0.364E-06 0.912E+02 0.365E+02 -.238E-12 -.987E+02 -.406E+01 0.339E-20 0.744E+01 -.474E-03 0.275E-08 -.686E-03 -.533E+02 0.380E-05 -.381E+02 0.601E+02 -.471E-12 0.409E+02 -.679E+01 0.000E+00 -.274E+01 0.117E-02 -.158E-07 -.677E-03 0.533E+02 -.380E-05 0.381E+02 -.601E+02 0.150E-11 -.409E+02 0.679E+01 0.000E+00 0.274E+01 -.117E-02 0.158E-07 0.677E-03 0.476E+02 0.814E-06 -.896E+02 -.527E+02 -.881E-12 0.963E+02 0.513E+01 0.000E+00 -.669E+01 0.973E-04 -.505E-08 -.719E-03 -.476E+02 -.814E-06 0.896E+02 0.527E+02 0.200E-11 -.963E+02 -.513E+01 0.000E+00 0.669E+01 -.973E-04 0.505E-08 0.719E-03 -.365E+02 0.276E+02 -.480E+02 0.409E+02 -.295E+02 0.531E+02 -.442E+01 0.195E+01 -.510E+01 0.449E-03 -.160E-03 -.525E-03 0.365E+02 0.276E+02 0.480E+02 -.409E+02 -.295E+02 -.531E+02 0.442E+01 0.195E+01 0.510E+01 -.449E-03 -.160E-03 0.525E-03 0.365E+02 -.276E+02 0.480E+02 -.409E+02 0.295E+02 -.531E+02 0.442E+01 -.195E+01 0.510E+01 -.449E-03 0.160E-03 0.525E-03 -.365E+02 -.276E+02 -.480E+02 0.409E+02 0.295E+02 0.531E+02 -.442E+01 -.195E+01 -.510E+01 0.449E-03 0.160E-03 -.525E-03 0.403E+02 0.657E+02 0.195E+02 -.444E+02 -.719E+02 -.213E+02 0.416E+01 0.613E+01 0.185E+01 0.756E-03 -.215E-03 -.364E-03 -.403E+02 0.657E+02 -.195E+02 0.444E+02 -.719E+02 0.213E+02 -.416E+01 0.613E+01 -.185E+01 -.757E-03 -.215E-03 0.364E-03 -.403E+02 -.657E+02 -.195E+02 0.444E+02 0.719E+02 0.213E+02 -.416E+01 -.613E+01 -.185E+01 -.756E-03 0.215E-03 0.364E-03 0.403E+02 -.657E+02 0.195E+02 -.444E+02 0.719E+02 -.213E+02 0.416E+01 -.613E+01 0.185E+01 0.757E-03 0.215E-03 -.364E-03 -.622E+02 -.184E+02 0.463E+02 0.692E+02 0.181E+02 -.499E+02 -.695E+01 0.355E+00 0.362E+01 0.983E-03 0.554E-03 0.597E-03 0.622E+02 -.184E+02 -.463E+02 -.692E+02 0.181E+02 0.499E+02 0.695E+01 0.355E+00 -.362E+01 -.983E-03 0.554E-03 -.597E-03 0.622E+02 0.184E+02 -.463E+02 -.692E+02 -.181E+02 0.499E+02 0.695E+01 -.355E+00 -.362E+01 -.983E-03 -.554E-03 -.597E-03 -.622E+02 0.184E+02 0.463E+02 0.692E+02 -.181E+02 -.499E+02 -.695E+01 -.355E+00 0.362E+01 0.983E-03 -.554E-03 0.597E-03 -.199E+02 -.459E+02 -.240E+02 0.212E+02 0.495E+02 0.308E+02 -.135E+01 -.360E+01 -.684E+01 0.562E-03 0.498E-03 0.102E-02 0.199E+02 -.459E+02 0.240E+02 -.212E+02 0.495E+02 -.308E+02 0.135E+01 -.360E+01 0.684E+01 -.562E-03 0.498E-03 -.102E-02 0.199E+02 0.459E+02 0.240E+02 -.212E+02 -.495E+02 -.308E+02 0.135E+01 0.360E+01 0.684E+01 -.562E-03 -.498E-03 -.102E-02 -.199E+02 0.459E+02 -.240E+02 0.212E+02 -.495E+02 0.308E+02 -.135E+01 0.360E+01 -.684E+01 0.562E-03 -.498E-03 0.102E-02 -.461E+02 0.214E+02 0.640E+02 0.508E+02 -.204E+02 -.709E+02 -.471E+01 -.952E+00 0.682E+01 0.335E-03 0.528E-03 -.297E-03 0.461E+02 0.214E+02 -.640E+02 -.508E+02 -.204E+02 0.709E+02 0.471E+01 -.952E+00 -.682E+01 -.335E-03 0.528E-03 0.298E-03 0.461E+02 -.214E+02 -.640E+02 -.508E+02 0.204E+02 0.709E+02 0.471E+01 0.952E+00 -.682E+01 -.335E-03 -.528E-03 0.297E-03 -.461E+02 -.214E+02 0.640E+02 0.508E+02 0.204E+02 -.709E+02 -.471E+01 0.952E+00 0.682E+01 0.335E-03 -.528E-03 -.298E-03 -.394E+02 0.581E+02 -.232E+02 0.433E+02 -.630E+02 0.286E+02 -.381E+01 0.487E+01 -.539E+01 0.132E-02 -.576E-04 -.104E-02 0.394E+02 0.581E+02 0.232E+02 -.433E+02 -.630E+02 -.286E+02 0.381E+01 0.487E+01 0.539E+01 -.132E-02 -.577E-04 0.104E-02 0.394E+02 -.581E+02 0.232E+02 -.433E+02 0.630E+02 -.286E+02 0.381E+01 -.487E+01 0.539E+01 -.132E-02 0.576E-04 0.104E-02 -.394E+02 -.581E+02 -.232E+02 0.433E+02 0.630E+02 0.286E+02 -.381E+01 -.487E+01 -.539E+01 0.132E-02 0.577E-04 -.104E-02 -.211E+01 0.802E+02 -.376E+01 0.276E+01 -.879E+02 0.324E+01 -.669E+00 0.765E+01 0.507E+00 0.798E-03 0.215E-03 0.737E-03 0.211E+01 0.802E+02 0.376E+01 -.276E+01 -.879E+02 -.324E+01 0.669E+00 0.765E+01 -.507E+00 -.797E-03 0.215E-03 -.737E-03 0.211E+01 -.802E+02 0.376E+01 -.276E+01 0.879E+02 -.324E+01 0.669E+00 -.765E+01 -.507E+00 -.798E-03 -.215E-03 -.737E-03 -.211E+01 -.802E+02 -.376E+01 0.276E+01 0.879E+02 0.324E+01 -.669E+00 -.765E+01 0.507E+00 0.797E-03 -.215E-03 0.737E-03 0.447E+02 -.103E+02 0.216E+02 -.514E+02 0.120E+02 -.255E+02 0.666E+01 -.174E+01 0.387E+01 0.167E-02 0.248E-03 0.119E-02 -.447E+02 -.103E+02 -.216E+02 0.514E+02 0.120E+02 0.255E+02 -.666E+01 -.174E+01 -.387E+01 -.167E-02 0.248E-03 -.119E-02 -.447E+02 0.103E+02 -.216E+02 0.514E+02 -.120E+02 0.255E+02 -.666E+01 0.174E+01 -.387E+01 -.167E-02 -.248E-03 -.119E-02 0.447E+02 0.103E+02 0.216E+02 -.514E+02 -.120E+02 -.255E+02 0.666E+01 0.174E+01 0.387E+01 0.167E-02 -.248E-03 0.119E-02 -.591E+02 0.310E-05 0.161E+02 0.661E+02 -.280E-13 -.186E+02 -.701E+01 -.169E-20 0.246E+01 -.102E-02 -.170E-07 -.701E-03 0.591E+02 -.310E-05 -.161E+02 -.661E+02 0.813E-12 0.186E+02 0.701E+01 0.169E-20 -.246E+01 0.102E-02 0.170E-07 0.701E-03 0.132E+02 0.932E-06 -.795E+02 -.136E+02 -.679E-12 0.876E+02 0.418E+00 0.000E+00 -.811E+01 0.691E-03 -.257E-07 -.197E-03 -.132E+02 -.932E-06 0.795E+02 0.136E+02 0.159E-11 -.876E+02 -.418E+00 0.000E+00 0.811E+01 -.691E-03 0.257E-07 0.197E-03 ----------------------------------------------------------------------------------------------- -.966E-10 -.139E-09 -.199E-11 -.444E-12 0.245E-12 -.213E-12 -.705E-14 -.377E-14 0.000E+00 -.658E-11 -.991E-11 -.194E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37435 0.00000 3.88559 -0.003376 0.000000 0.008233 5.49767 0.00000 5.45050 0.003376 0.000000 -0.008233 2.97829 0.00000 8.79153 -0.002661 0.000000 0.004497 15.89373 0.00000 0.54456 0.002661 0.000000 -0.004497 22.86192 4.94920 7.82568 -0.005091 -0.003942 -0.004678 15.74207 4.94920 1.41053 0.005091 -0.003942 0.004678 5.87609 3.05016 1.46047 0.005091 0.003942 0.004678 12.99593 3.05016 7.87562 -0.005091 0.003942 -0.004678 9.43601 0.00000 4.66804 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.50302 3.99968 4.69301 -0.000000 0.000000 -0.000000 14.36900 3.99968 4.64308 -0.000000 0.000000 -0.000000 19.55130 4.00382 2.20802 0.003825 0.010149 0.002971 19.05268 4.00382 7.02820 -0.003825 0.010149 -0.002971 9.18670 3.99555 7.07813 -0.003825 -0.010149 -0.002971 9.68532 3.99555 2.25796 0.003825 -0.010149 0.002971 21.18833 5.28394 4.77115 -0.041169 -0.045986 0.011550 17.41565 5.28394 4.46506 0.041169 -0.045986 -0.011550 7.54967 2.71542 4.51500 0.041169 0.045986 -0.011550 11.32235 2.71542 4.82109 -0.041169 0.045986 0.011550 16.93803 2.72857 9.23044 0.045916 0.009098 -0.009475 21.66596 2.72857 0.00577 -0.045916 0.009098 0.009475 11.79998 5.27080 0.05571 -0.045916 -0.009098 0.009475 7.07204 5.27080 9.28038 0.045916 -0.009098 -0.009475 3.84641 0.00000 2.57323 -0.003879 0.000000 0.007861 15.02561 0.00000 6.76286 0.003879 0.000000 -0.007861 2.23269 0.00000 5.75352 -0.008802 0.000000 0.007784 16.63933 0.00000 3.58257 0.008802 0.000000 -0.007784 23.22840 6.21504 1.15666 0.007032 0.007028 0.006909 15.37558 6.21504 8.07956 -0.007032 0.007028 -0.006909 5.50960 1.78433 8.12949 -0.007032 -0.007028 -0.006909 13.36242 1.78433 1.20660 0.007032 -0.007028 0.006909 20.33215 3.84986 8.58711 0.026367 -0.012637 0.002153 18.27184 3.84986 0.64910 -0.026367 -0.012637 -0.002153 8.40585 4.14950 0.69904 -0.026367 0.012637 -0.002153 10.46617 4.14950 8.63705 0.026367 0.012637 0.002153 20.77316 4.15677 3.90360 -0.008179 -0.000668 -0.019790 17.83082 4.15677 5.33261 0.008179 -0.000668 0.019790 7.96484 3.84260 5.38255 0.008179 0.000668 0.019790 10.90718 3.84260 3.95354 -0.008179 0.000668 -0.019790 20.61016 5.12247 6.11776 0.013351 0.025630 -0.007497 17.99382 5.12247 3.11845 -0.013351 0.025630 0.007497 8.12784 2.87689 3.16839 -0.013351 -0.025630 0.007497 10.74418 2.87689 6.16770 0.013351 -0.025630 -0.007497 20.74309 6.58152 4.15580 0.040121 -0.009248 0.005639 17.86089 6.58152 5.08041 -0.040121 -0.009248 -0.005639 7.99491 1.41784 5.13035 -0.040121 0.009248 -0.005639 10.87711 1.41784 4.20574 0.040121 0.009248 0.005639 20.29016 1.43590 8.87192 0.020553 0.000214 -0.008360 18.31383 1.43590 0.36429 -0.020553 0.000214 0.008360 8.44784 6.56346 0.41423 -0.020553 -0.000214 0.008360 10.42418 6.56346 8.92186 0.020553 -0.000214 -0.008360 21.13508 2.92878 1.38916 0.017821 -0.005813 0.012332 17.46890 2.92878 7.84706 -0.017821 -0.005813 -0.012332 7.60292 5.07059 7.89699 -0.017821 0.005813 -0.012332 11.26910 5.07059 1.43910 0.017821 0.005813 0.012332 22.67451 5.35226 4.86942 0.002275 0.035863 -0.000302 15.92948 5.35226 4.36679 -0.002275 0.035863 0.000302 6.06350 2.64711 4.41673 -0.002275 -0.035863 0.000302 12.80852 2.64711 4.91936 0.002275 -0.035863 -0.000302 3.40495 2.68547 0.12196 -0.020686 0.000238 -0.011465 15.46707 2.68547 9.21413 0.020686 0.000238 0.011465 25.33306 5.31389 9.16419 0.020686 -0.000238 0.011465 13.27093 5.31389 0.07202 -0.020686 -0.000238 -0.011465 0.69003 0.00000 1.96528 -0.010945 0.000000 -0.018993 18.18199 0.00000 7.37081 0.010945 0.000000 0.018993 9.97239 0.00000 6.62366 -0.010234 0.000000 0.000070 8.89963 0.00000 2.71243 0.010234 0.000000 -0.000070 3.60939 2.74697 6.08264 0.014867 0.000908 0.016106 15.26263 2.74697 3.25345 -0.014867 0.000908 -0.016106 25.12861 5.25239 3.20351 -0.014867 -0.000908 -0.016106 13.47538 5.25239 6.03270 0.014867 -0.000908 0.016106 20.25512 5.82044 1.52712 -0.007941 0.018309 0.009058 18.34887 5.82044 7.70909 0.007941 0.018309 -0.009058 8.48288 2.17892 7.75903 0.007941 -0.018309 -0.009058 10.38914 2.17892 1.57706 -0.007941 -0.018309 0.009058 19.74916 2.27275 6.11673 0.008716 -0.014980 -0.000738 18.85482 2.27275 3.11948 -0.008716 -0.014980 0.000738 8.98884 5.72661 3.16942 -0.008716 0.014980 0.000738 9.88318 5.72661 6.16667 0.008716 0.014980 -0.000738 3.59050 2.98817 3.17451 0.013381 -0.014550 0.002484 15.28152 2.98817 6.16158 -0.013381 -0.014550 -0.002484 25.14750 5.01119 6.11165 -0.013381 0.014550 -0.002484 13.45648 5.01119 3.12457 0.013381 0.014550 0.002484 12.25303 0.00000 7.87126 0.011314 0.000000 0.003756 6.61899 0.00000 1.46483 -0.011314 0.000000 -0.003756 1.65296 0.00000 2.16447 0.012470 0.000000 0.003378 17.21906 0.00000 7.17162 -0.012470 0.000000 -0.003378 0.23613 0.00000 2.82359 -0.022937 0.000000 0.023351 18.63589 0.00000 6.51250 0.022937 0.000000 -0.023351 10.89361 0.00000 7.01207 0.001695 0.000000 0.007298 7.97842 0.00000 2.32402 -0.001695 0.000000 -0.007298 9.38510 0.00000 7.39802 0.011950 0.000000 0.001459 9.48692 0.00000 1.93807 -0.011950 0.000000 -0.001459 4.23773 2.44567 6.80882 -0.000856 0.005325 0.006271 14.63429 2.44567 2.52727 0.000856 0.005325 -0.006271 24.50027 5.55369 2.47733 0.000856 -0.005325 -0.006271 14.10371 5.55369 6.75888 -0.000856 -0.005325 0.006271 3.08234 1.93890 5.85170 -0.007113 -0.005128 -0.007407 15.78968 1.93890 3.48439 0.007113 -0.005128 0.007407 25.65566 6.06046 3.43445 0.007113 0.005128 0.007407 12.94832 6.06046 5.80176 -0.007113 0.005128 -0.007407 21.14216 5.77889 1.09284 0.012320 -0.011287 -0.013499 17.46183 5.77889 8.14337 -0.012320 -0.011287 0.013499 7.59585 2.22047 8.19331 -0.012320 0.011287 0.013499 11.27617 2.22047 1.14278 0.012320 0.011287 -0.013499 20.44715 6.27069 2.38618 -0.007723 -0.007784 0.001665 18.15683 6.27069 6.85004 0.007723 -0.007784 -0.001665 8.29085 1.72867 6.89997 0.007723 0.007784 -0.001665 10.58117 1.72867 2.43612 -0.007723 0.007784 0.001665 20.32091 2.37579 5.33134 -0.006800 0.015917 -0.013572 18.28307 2.37579 3.90487 0.006800 0.015917 0.013572 8.41709 5.62357 3.95481 0.006800 -0.015917 0.013572 10.45493 5.62357 5.38128 -0.006800 -0.015917 -0.013572 20.22594 1.69157 6.74666 0.007825 0.001307 -0.015923 18.37805 1.69157 2.48955 -0.007825 0.001307 0.015923 8.51206 6.30779 2.53949 -0.007825 -0.001307 0.015923 10.35996 6.30779 6.79660 0.007825 -0.001307 -0.015923 3.66899 2.00400 3.10332 0.010627 -0.005586 0.005117 15.20303 2.00400 6.23277 -0.010627 -0.005586 -0.005117 25.06902 5.99537 6.18283 -0.010627 0.005586 -0.005117 13.53497 5.99537 3.05338 0.010627 0.005586 0.005117 22.48669 3.19321 2.58799 -0.023951 0.018099 -0.009166 16.11729 3.19321 6.64823 0.023951 0.018099 0.009166 6.25131 4.80615 6.69817 0.023951 -0.018099 0.009166 12.62071 4.80615 2.63792 -0.023951 -0.018099 -0.009166 13.20039 0.00000 7.57089 0.000078 0.000000 -0.002436 5.67163 0.00000 1.76520 -0.000078 0.000000 0.002436 12.23021 0.00000 8.85255 -0.003123 0.000000 0.007126 6.64182 0.00000 0.48354 0.003123 0.000000 -0.007126 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2310065637 eV energy without entropy= -689.2310065637 energy(sigma->0) = -689.23100656 d Force = 0.9460566E-03[ 0.245E-03, 0.165E-02] d Energy = 0.1013054E-02-0.670E-04 d Force =-0.1705219E+01[-0.171E+01,-0.170E+01] d Ewald =-0.1544008E+01-0.161E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1519068E-02 (-0.2248547E-01) number of electron 559.9999976 magnetization augmentation part 35.1164951 magnetization free energy = -0.676538061854E+03 energy without entropy= -0.676538061854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4488808E-03 (-0.4905920E-03) number of electron 559.9999976 magnetization augmentation part 35.1152178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8586 0.8586 free energy = -0.676538510734E+03 energy without entropy= -0.676538510734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1215313E-04 (-0.9283911E-05) number of electron 559.9999976 magnetization augmentation part 35.1150776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5405 0.9956 2.0853 free energy = -0.676538498581E+03 energy without entropy= -0.676538498581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2523448E-05 (-0.7707778E-05) number of electron 559.9999976 magnetization augmentation part 35.1150776 magnetization free energy = -0.676538501105E+03 energy without entropy= -0.676538501105E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2910 2 -35.2910 3 -34.8931 4 -34.8931 5 -34.8052 6 -34.8052 7 -34.8052 8 -34.8052 9 -38.9016 10 -38.9143 11 -38.8459 12 -38.8458 13 -38.8250 14 -38.8250 15 -38.8250 16 -38.8250 17 -95.0326 18 -95.0326 19 -95.0326 20 -95.0326 21 -94.6683 22 -94.6683 23 -94.6683 24 -94.6683 25 -93.7660 26 -93.7660 27 -93.2455 28 -93.2455 29 -93.1032 30 -93.1032 31 -93.1032 32 -93.1032 33 -74.2548 34 -74.2548 35 -74.2548 36 -74.2548 37 -74.5519 38 -74.5519 39 -74.5519 40 -74.5519 41 -74.4963 42 -74.4963 43 -74.4963 44 -74.4963 45 -74.7197 46 -74.7197 47 -74.7197 48 -74.7197 49 -74.3657 50 -74.3657 51 -74.3657 52 -74.3657 53 -74.3410 54 -74.3410 55 -74.3410 56 -74.3410 57 -74.6201 58 -74.6201 59 -74.6201 60 -74.6201 61 -74.0153 62 -74.0153 63 -74.0153 64 -74.0153 65 -75.0170 66 -75.0170 67 -74.6990 68 -74.6990 69 -74.9547 70 -74.9547 71 -74.9547 72 -74.9547 73 -74.6820 74 -74.6820 75 -74.6820 76 -74.6820 77 -75.2858 78 -75.2858 79 -75.2858 80 -75.2858 81 -74.9377 82 -74.9377 83 -74.9377 84 -74.9377 85 -74.9527 86 -74.9527 87 -38.5189 88 -38.5189 89 -38.9499 90 -38.9499 91 -37.8403 92 -37.8403 93 -38.7749 94 -38.7749 95 -38.0905 96 -38.0906 97 -38.0905 98 -38.0906 99 -38.4239 100 -38.4240 101 -38.4239 102 -38.4240 103 -38.0725 104 -38.0725 105 -38.0725 106 -38.0725 107 -38.3072 108 -38.3071 109 -38.3072 110 -38.3071 111 -38.9440 112 -38.9440 113 -38.9440 114 -38.9440 115 -38.8210 116 -38.8210 117 -38.8210 118 -38.8210 119 -38.4335 120 -38.4335 121 -38.4335 122 -38.4335 123 -38.2307 124 -38.2307 125 -38.2307 126 -38.2307 127 -38.4328 128 -38.4328 129 -38.6030 130 -38.6030 E-fermi : -0.0512 XC(G=0): -8.6642 alpha+bet : -7.9135 Fermi energy: -0.0511819857 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0146 2.00000 2 -28.0146 2.00000 3 -27.6369 2.00000 4 -27.6368 2.00000 5 -27.5437 2.00000 6 -27.5437 2.00000 7 -27.5372 2.00000 8 -27.5372 2.00000 9 -23.4834 2.00000 10 -23.4738 2.00000 11 -23.4136 2.00000 12 -23.4104 2.00000 13 -23.1007 2.00000 14 -23.0952 2.00000 15 -23.0422 2.00000 16 -23.0374 2.00000 17 -20.0411 2.00000 18 -20.0154 2.00000 19 -19.9587 2.00000 20 -19.9276 2.00000 21 -19.7972 2.00000 22 -19.7759 2.00000 23 -19.7441 2.00000 24 -19.7413 2.00000 25 -19.6924 2.00000 26 -19.6665 2.00000 27 -19.6340 2.00000 28 -19.6314 2.00000 29 -19.5732 2.00000 30 -19.5687 2.00000 31 -19.5496 2.00000 32 -19.5367 2.00000 33 -19.5341 2.00000 34 -19.5077 2.00000 35 -19.4960 2.00000 36 -19.4946 2.00000 37 -19.3155 2.00000 38 -19.2867 2.00000 39 -19.2393 2.00000 40 -19.2373 2.00000 41 -19.2263 2.00000 42 -19.2216 2.00000 43 -19.1895 2.00000 44 -19.1833 2.00000 45 -19.1814 2.00000 46 -19.1779 2.00000 47 -19.1348 2.00000 48 -19.1186 2.00000 49 -19.0994 2.00000 50 -19.0697 2.00000 51 -18.9442 2.00000 52 -18.9041 2.00000 53 -18.9027 2.00000 54 -18.8918 2.00000 55 -18.8606 2.00000 56 -18.8452 2.00000 57 -18.8386 2.00000 58 -18.8369 2.00000 59 -18.8054 2.00000 60 -18.7872 2.00000 61 -18.7512 2.00000 62 -18.7282 2.00000 63 -13.4428 2.00000 64 -13.4413 2.00000 65 -12.8858 2.00000 66 -12.8795 2.00000 67 -12.8388 2.00000 68 -12.8351 2.00000 69 -12.7419 2.00000 70 -12.7394 2.00000 71 -11.5267 2.00000 72 -11.5265 2.00000 73 -11.5196 2.00000 74 -11.5173 2.00000 75 -11.4873 2.00000 76 -11.4873 2.00000 77 -11.1783 2.00000 78 -11.1730 2.00000 79 -11.1512 2.00000 80 -11.1462 2.00000 81 -11.1458 2.00000 82 -11.1413 2.00000 83 -11.1220 2.00000 84 -11.1191 2.00000 85 -11.0933 2.00000 86 -11.0899 2.00000 87 -11.0652 2.00000 88 -11.0609 2.00000 89 -11.0408 2.00000 90 -11.0365 2.00000 91 -11.0346 2.00000 92 -11.0346 2.00000 93 -11.0249 2.00000 94 -11.0231 2.00000 95 -9.5022 2.00000 96 -9.3218 2.00000 97 -9.2898 2.00000 98 -9.1143 2.00000 99 -9.0415 2.00000 100 -8.8006 2.00000 101 -8.7953 2.00000 102 -8.6510 2.00000 103 -8.1076 2.00000 104 -7.9640 2.00000 105 -7.8493 2.00000 106 -7.7199 2.00000 107 -7.6891 2.00000 108 -7.6829 2.00000 109 -7.6675 2.00000 110 -7.6337 2.00000 111 -7.5933 2.00000 112 -7.5227 2.00000 113 -7.4769 2.00000 114 -7.4692 2.00000 115 -7.4484 2.00000 116 -7.4287 2.00000 117 -7.4113 2.00000 118 -7.3447 2.00000 119 -7.3421 2.00000 120 -7.3046 2.00000 121 -7.2494 2.00000 122 -7.1893 2.00000 123 -7.1586 2.00000 124 -7.0684 2.00000 125 -7.0274 2.00000 126 -6.9710 2.00000 127 -6.9618 2.00000 128 -6.8495 2.00000 129 -6.7951 2.00000 130 -6.7354 2.00000 131 -6.6551 2.00000 132 -6.6483 2.00000 133 -6.6412 2.00000 134 -6.5977 2.00000 135 -6.5634 2.00000 136 -6.5304 2.00000 137 -6.3807 2.00000 138 -6.3716 2.00000 139 -6.3190 2.00000 140 -6.2390 2.00000 141 -6.2139 2.00000 142 -6.1811 2.00000 143 -6.0940 2.00000 144 -6.0839 2.00000 145 -5.9288 2.00000 146 -5.9275 2.00000 147 -5.7439 2.00000 148 -5.7007 2.00000 149 -5.3689 2.00000 150 -5.3324 2.00000 151 -5.1883 2.00000 152 -5.1659 2.00000 153 -4.9600 2.00000 154 -4.8805 2.00000 155 -4.8750 2.00000 156 -4.8428 2.00000 157 -4.7741 2.00000 158 -4.7094 2.00000 159 -4.6779 2.00000 160 -4.6039 2.00000 161 -4.6020 2.00000 162 -4.5706 2.00000 163 -4.4559 2.00000 164 -4.4551 2.00000 165 -4.3439 2.00000 166 -4.3141 2.00000 167 -4.1494 2.00000 168 -4.1345 2.00000 169 -3.8404 2.00000 170 -3.7567 2.00000 171 -3.7408 2.00000 172 -3.7193 2.00000 173 -3.6569 2.00000 174 -3.6165 2.00000 175 -3.5461 2.00000 176 -3.4938 2.00000 177 -3.4900 2.00000 178 -3.4498 2.00000 179 -3.4287 2.00000 180 -3.3648 2.00000 181 -3.2737 2.00000 182 -3.2689 2.00000 183 -3.2346 2.00000 184 -3.2249 2.00000 185 -3.2220 2.00000 186 -3.1954 2.00000 187 -3.1819 2.00000 188 -3.1510 2.00000 189 -3.1254 2.00000 190 -3.0986 2.00000 191 -3.0743 2.00000 192 -2.9986 2.00000 193 -2.9844 2.00000 194 -2.9784 2.00000 195 -2.9065 2.00000 196 -2.8625 2.00000 197 -2.8320 2.00000 198 -2.8189 2.00000 199 -2.8158 2.00000 200 -2.7540 2.00000 201 -2.7388 2.00000 202 -2.6971 2.00000 203 -2.5762 2.00000 204 -2.5576 2.00000 205 -2.5493 2.00000 206 -2.5159 2.00000 207 -2.5113 2.00000 208 -2.4950 2.00000 209 -2.3974 2.00000 210 -2.3737 2.00000 211 -2.3326 2.00000 212 -2.3134 2.00000 213 -2.2732 2.00000 214 -2.2435 2.00000 215 -2.2418 2.00000 216 -2.2361 2.00000 217 -2.1575 2.00000 218 -2.1313 2.00000 219 -2.0795 2.00000 220 -2.0242 2.00000 221 -1.9579 2.00000 222 -1.9566 2.00000 223 -1.9059 2.00000 224 -1.7784 2.00000 225 -1.7757 2.00000 226 -1.7526 2.00000 227 -1.7398 2.00000 228 -1.7108 2.00000 229 -1.6001 2.00000 230 -1.5886 2.00000 231 -1.5606 2.00000 232 -1.5490 2.00000 233 -1.5136 2.00000 234 -1.5040 2.00000 235 -1.4130 2.00000 236 -1.3939 2.00000 237 -1.3498 2.00000 238 -1.2840 2.00000 239 -1.2745 2.00000 240 -1.2430 2.00000 241 -1.2213 2.00000 242 -1.2091 2.00000 243 -1.2059 2.00000 244 -1.2024 2.00000 245 -1.1556 2.00000 246 -1.1104 2.00000 247 -1.1087 2.00000 248 -1.0846 2.00000 249 -1.0741 2.00000 250 -1.0572 2.00000 251 -1.0491 2.00000 252 -0.9870 2.00000 253 -0.9831 2.00000 254 -0.9661 2.00000 255 -0.9417 2.00000 256 -0.9338 2.00000 257 -0.9204 2.00000 258 -0.8932 2.00000 259 -0.8789 2.00000 260 -0.8681 2.00000 261 -0.8584 2.00000 262 -0.8579 2.00000 263 -0.8484 2.00000 264 -0.8273 2.00000 265 -0.8208 2.00000 266 -0.8096 2.00000 267 -0.7538 2.00000 268 -0.7202 2.00000 269 -0.7200 2.00000 270 -0.6977 2.00000 271 -0.6633 2.00000 272 -0.6609 2.00000 273 -0.6486 2.00000 274 -0.6440 2.00000 275 -0.5710 2.00000 276 -0.5537 2.00000 277 -0.5320 2.00000 278 -0.5250 2.00000 279 -0.3715 2.00000 280 -0.3530 2.00000 281 4.6490 0.00000 282 5.7769 0.00000 283 5.9922 0.00000 284 6.2865 0.00000 285 6.3879 0.00000 286 6.5912 0.00000 287 6.6171 0.00000 288 6.7122 0.00000 289 6.8831 0.00000 290 6.9216 0.00000 291 7.0879 0.00000 292 7.1448 0.00000 293 7.1482 0.00000 294 7.2140 0.00000 295 7.3141 0.00000 296 7.3165 0.00000 297 7.3823 0.00000 298 7.3877 0.00000 299 7.6364 0.00000 300 7.6680 0.00000 301 7.6738 0.00000 302 7.7013 0.00000 303 7.7650 0.00000 304 7.7833 0.00000 305 7.7836 0.00000 306 7.8156 0.00000 307 7.8305 0.00000 308 7.8936 0.00000 309 7.9351 0.00000 310 7.9836 0.00000 311 8.0056 0.00000 312 8.0104 0.00000 313 8.0210 0.00000 314 8.0743 0.00000 315 8.1313 0.00000 316 8.1438 0.00000 317 8.1473 0.00000 318 8.1619 0.00000 319 8.2212 0.00000 320 8.2560 0.00000 321 8.2756 0.00000 322 8.2847 0.00000 323 8.3329 0.00000 324 8.4173 0.00000 325 8.4240 0.00000 326 8.4241 0.00000 327 8.4641 0.00000 328 8.4882 0.00000 329 8.5255 0.00000 330 8.6012 0.00000 331 8.6579 0.00000 332 8.6744 0.00000 333 8.6809 0.00000 334 8.6850 0.00000 335 8.7493 0.00000 336 8.7692 0.00000 337 8.7953 0.00000 338 8.8092 0.00000 339 8.9241 0.00000 340 8.9399 0.00000 341 8.9518 0.00000 342 8.9662 0.00000 343 8.9805 0.00000 344 9.0041 0.00000 345 9.0384 0.00000 346 9.0704 0.00000 347 9.1204 0.00000 348 9.1574 0.00000 349 9.1723 0.00000 350 9.1924 0.00000 351 9.2370 0.00000 352 9.2697 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0146 2.00000 2 -28.0146 2.00000 3 -27.6368 2.00000 4 -27.6368 2.00000 5 -27.5437 2.00000 6 -27.5437 2.00000 7 -27.5372 2.00000 8 -27.5372 2.00000 9 -23.4826 2.00000 10 -23.4746 2.00000 11 -23.4145 2.00000 12 -23.4095 2.00000 13 -23.1012 2.00000 14 -23.0946 2.00000 15 -23.0416 2.00000 16 -23.0380 2.00000 17 -20.0408 2.00000 18 -20.0159 2.00000 19 -19.9583 2.00000 20 -19.9283 2.00000 21 -19.7952 2.00000 22 -19.7753 2.00000 23 -19.7447 2.00000 24 -19.7431 2.00000 25 -19.6924 2.00000 26 -19.6646 2.00000 27 -19.6341 2.00000 28 -19.6341 2.00000 29 -19.5713 2.00000 30 -19.5701 2.00000 31 -19.5539 2.00000 32 -19.5379 2.00000 33 -19.5285 2.00000 34 -19.5046 2.00000 35 -19.5008 2.00000 36 -19.4926 2.00000 37 -19.3128 2.00000 38 -19.2889 2.00000 39 -19.2427 2.00000 40 -19.2334 2.00000 41 -19.2275 2.00000 42 -19.2242 2.00000 43 -19.1889 2.00000 44 -19.1851 2.00000 45 -19.1796 2.00000 46 -19.1780 2.00000 47 -19.1283 2.00000 48 -19.1235 2.00000 49 -19.0937 2.00000 50 -19.0749 2.00000 51 -18.9439 2.00000 52 -18.9048 2.00000 53 -18.9026 2.00000 54 -18.8921 2.00000 55 -18.8612 2.00000 56 -18.8444 2.00000 57 -18.8378 2.00000 58 -18.8369 2.00000 59 -18.8056 2.00000 60 -18.7871 2.00000 61 -18.7513 2.00000 62 -18.7283 2.00000 63 -13.4421 2.00000 64 -13.4420 2.00000 65 -12.8831 2.00000 66 -12.8824 2.00000 67 -12.8372 2.00000 68 -12.8367 2.00000 69 -12.7408 2.00000 70 -12.7402 2.00000 71 -11.5269 2.00000 72 -11.5265 2.00000 73 -11.5188 2.00000 74 -11.5180 2.00000 75 -11.4874 2.00000 76 -11.4872 2.00000 77 -11.1760 2.00000 78 -11.1758 2.00000 79 -11.1515 2.00000 80 -11.1514 2.00000 81 -11.1399 2.00000 82 -11.1398 2.00000 83 -11.1219 2.00000 84 -11.1216 2.00000 85 -11.0912 2.00000 86 -11.0912 2.00000 87 -11.0630 2.00000 88 -11.0629 2.00000 89 -11.0392 2.00000 90 -11.0388 2.00000 91 -11.0347 2.00000 92 -11.0346 2.00000 93 -11.0239 2.00000 94 -11.0239 2.00000 95 -9.4939 2.00000 96 -9.3399 2.00000 97 -9.2787 2.00000 98 -9.1398 2.00000 99 -8.9921 2.00000 100 -8.8508 2.00000 101 -8.7715 2.00000 102 -8.6515 2.00000 103 -8.0930 2.00000 104 -7.9886 2.00000 105 -7.8516 2.00000 106 -7.7089 2.00000 107 -7.6919 2.00000 108 -7.6808 2.00000 109 -7.6552 2.00000 110 -7.6480 2.00000 111 -7.5625 2.00000 112 -7.5526 2.00000 113 -7.4888 2.00000 114 -7.4497 2.00000 115 -7.4398 2.00000 116 -7.4260 2.00000 117 -7.3775 2.00000 118 -7.3698 2.00000 119 -7.3310 2.00000 120 -7.3225 2.00000 121 -7.2386 2.00000 122 -7.1751 2.00000 123 -7.1610 2.00000 124 -7.0909 2.00000 125 -7.0164 2.00000 126 -6.9859 2.00000 127 -6.9714 2.00000 128 -6.9316 2.00000 129 -6.7462 2.00000 130 -6.7131 2.00000 131 -6.6740 2.00000 132 -6.6469 2.00000 133 -6.6161 2.00000 134 -6.5684 2.00000 135 -6.5665 2.00000 136 -6.5287 2.00000 137 -6.4227 2.00000 138 -6.3478 2.00000 139 -6.3286 2.00000 140 -6.2312 2.00000 141 -6.2250 2.00000 142 -6.1824 2.00000 143 -6.0887 2.00000 144 -6.0863 2.00000 145 -5.9370 2.00000 146 -5.9178 2.00000 147 -5.7345 2.00000 148 -5.7101 2.00000 149 -5.3589 2.00000 150 -5.3393 2.00000 151 -5.2108 2.00000 152 -5.1623 2.00000 153 -4.9289 2.00000 154 -4.9130 2.00000 155 -4.8447 2.00000 156 -4.8146 2.00000 157 -4.7645 2.00000 158 -4.7470 2.00000 159 -4.6359 2.00000 160 -4.6278 2.00000 161 -4.5991 2.00000 162 -4.5939 2.00000 163 -4.4565 2.00000 164 -4.4473 2.00000 165 -4.3405 2.00000 166 -4.3365 2.00000 167 -4.1583 2.00000 168 -4.1293 2.00000 169 -3.8517 2.00000 170 -3.7700 2.00000 171 -3.7221 2.00000 172 -3.7137 2.00000 173 -3.6473 2.00000 174 -3.6252 2.00000 175 -3.5619 2.00000 176 -3.5263 2.00000 177 -3.4625 2.00000 178 -3.4595 2.00000 179 -3.4206 2.00000 180 -3.3829 2.00000 181 -3.2757 2.00000 182 -3.2416 2.00000 183 -3.2332 2.00000 184 -3.2184 2.00000 185 -3.2017 2.00000 186 -3.1816 2.00000 187 -3.1710 2.00000 188 -3.1663 2.00000 189 -3.1375 2.00000 190 -3.0951 2.00000 191 -3.0749 2.00000 192 -2.9980 2.00000 193 -2.9885 2.00000 194 -2.9600 2.00000 195 -2.9278 2.00000 196 -2.8791 2.00000 197 -2.8702 2.00000 198 -2.8166 2.00000 199 -2.7871 2.00000 200 -2.7333 2.00000 201 -2.7191 2.00000 202 -2.7053 2.00000 203 -2.5635 2.00000 204 -2.5527 2.00000 205 -2.5377 2.00000 206 -2.5241 2.00000 207 -2.5165 2.00000 208 -2.5015 2.00000 209 -2.4084 2.00000 210 -2.3700 2.00000 211 -2.3199 2.00000 212 -2.3187 2.00000 213 -2.2752 2.00000 214 -2.2607 2.00000 215 -2.2205 2.00000 216 -2.2185 2.00000 217 -2.1566 2.00000 218 -2.1380 2.00000 219 -2.1231 2.00000 220 -2.0088 2.00000 221 -1.9647 2.00000 222 -1.9535 2.00000 223 -1.8947 2.00000 224 -1.7888 2.00000 225 -1.7839 2.00000 226 -1.7424 2.00000 227 -1.7363 2.00000 228 -1.7252 2.00000 229 -1.5968 2.00000 230 -1.5940 2.00000 231 -1.5459 2.00000 232 -1.5412 2.00000 233 -1.5249 2.00000 234 -1.4729 2.00000 235 -1.4176 2.00000 236 -1.4054 2.00000 237 -1.3480 2.00000 238 -1.2919 2.00000 239 -1.2817 2.00000 240 -1.2344 2.00000 241 -1.2316 2.00000 242 -1.2110 2.00000 243 -1.1959 2.00000 244 -1.1825 2.00000 245 -1.1568 2.00000 246 -1.1264 2.00000 247 -1.1080 2.00000 248 -1.0975 2.00000 249 -1.0719 2.00000 250 -1.0464 2.00000 251 -1.0326 2.00000 252 -1.0170 2.00000 253 -0.9905 2.00000 254 -0.9707 2.00000 255 -0.9484 2.00000 256 -0.9279 2.00000 257 -0.9216 2.00000 258 -0.9055 2.00000 259 -0.8981 2.00000 260 -0.8730 2.00000 261 -0.8720 2.00000 262 -0.8267 2.00000 263 -0.8216 2.00000 264 -0.8071 2.00000 265 -0.7960 2.00000 266 -0.7866 2.00000 267 -0.7734 2.00000 268 -0.7309 2.00000 269 -0.7200 2.00000 270 -0.7158 2.00000 271 -0.6787 2.00000 272 -0.6553 2.00000 273 -0.6541 2.00000 274 -0.6470 2.00000 275 -0.5739 2.00000 276 -0.5626 2.00000 277 -0.5583 2.00000 278 -0.4679 2.00000 279 -0.3807 2.00000 280 -0.3669 2.00000 281 4.9964 0.00000 282 5.1747 0.00000 283 6.1007 0.00000 284 6.1740 0.00000 285 6.4156 0.00000 286 6.5840 0.00000 287 6.6341 0.00000 288 6.7888 0.00000 289 6.9387 0.00000 290 7.0580 0.00000 291 7.1055 0.00000 292 7.1961 0.00000 293 7.2724 0.00000 294 7.2807 0.00000 295 7.3171 0.00000 296 7.3667 0.00000 297 7.3863 0.00000 298 7.4849 0.00000 299 7.5610 0.00000 300 7.5700 0.00000 301 7.6205 0.00000 302 7.6458 0.00000 303 7.7105 0.00000 304 7.7532 0.00000 305 7.7744 0.00000 306 7.8095 0.00000 307 7.8841 0.00000 308 7.9096 0.00000 309 7.9106 0.00000 310 7.9479 0.00000 311 7.9782 0.00000 312 7.9979 0.00000 313 8.0221 0.00000 314 8.0451 0.00000 315 8.0926 0.00000 316 8.1020 0.00000 317 8.1381 0.00000 318 8.1808 0.00000 319 8.2186 0.00000 320 8.2472 0.00000 321 8.2983 0.00000 322 8.2993 0.00000 323 8.3434 0.00000 324 8.4001 0.00000 325 8.4441 0.00000 326 8.4451 0.00000 327 8.4759 0.00000 328 8.4766 0.00000 329 8.5212 0.00000 330 8.5344 0.00000 331 8.5855 0.00000 332 8.6307 0.00000 333 8.6562 0.00000 334 8.7284 0.00000 335 8.7289 0.00000 336 8.8051 0.00000 337 8.8095 0.00000 338 8.8423 0.00000 339 8.8766 0.00000 340 8.9456 0.00000 341 8.9571 0.00000 342 8.9703 0.00000 343 8.9760 0.00000 344 9.0099 0.00000 345 9.0340 0.00000 346 9.0380 0.00000 347 9.1360 0.00000 348 9.1723 0.00000 349 9.1962 0.00000 350 9.2094 0.00000 351 9.2310 0.00000 352 9.2623 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0146 2.00000 2 -28.0146 2.00000 3 -27.6369 2.00000 4 -27.6368 2.00000 5 -27.5437 2.00000 6 -27.5437 2.00000 7 -27.5373 2.00000 8 -27.5372 2.00000 9 -23.4819 2.00000 10 -23.4754 2.00000 11 -23.4154 2.00000 12 -23.4087 2.00000 13 -23.1017 2.00000 14 -23.0941 2.00000 15 -23.0411 2.00000 16 -23.0386 2.00000 17 -20.0415 2.00000 18 -20.0151 2.00000 19 -19.9584 2.00000 20 -19.9281 2.00000 21 -19.7933 2.00000 22 -19.7754 2.00000 23 -19.7463 2.00000 24 -19.7436 2.00000 25 -19.6927 2.00000 26 -19.6630 2.00000 27 -19.6362 2.00000 28 -19.6346 2.00000 29 -19.5718 2.00000 30 -19.5688 2.00000 31 -19.5578 2.00000 32 -19.5386 2.00000 33 -19.5225 2.00000 34 -19.5071 2.00000 35 -19.5021 2.00000 36 -19.4909 2.00000 37 -19.3089 2.00000 38 -19.2911 2.00000 39 -19.2474 2.00000 40 -19.2308 2.00000 41 -19.2282 2.00000 42 -19.2259 2.00000 43 -19.1896 2.00000 44 -19.1828 2.00000 45 -19.1795 2.00000 46 -19.1792 2.00000 47 -19.1274 2.00000 48 -19.1202 2.00000 49 -19.0898 2.00000 50 -19.0811 2.00000 51 -18.9440 2.00000 52 -18.9052 2.00000 53 -18.9019 2.00000 54 -18.8931 2.00000 55 -18.8617 2.00000 56 -18.8433 2.00000 57 -18.8373 2.00000 58 -18.8372 2.00000 59 -18.8058 2.00000 60 -18.7870 2.00000 61 -18.7515 2.00000 62 -18.7284 2.00000 63 -13.4428 2.00000 64 -13.4413 2.00000 65 -12.8856 2.00000 66 -12.8800 2.00000 67 -12.8381 2.00000 68 -12.8354 2.00000 69 -12.7422 2.00000 70 -12.7388 2.00000 71 -11.5273 2.00000 72 -11.5263 2.00000 73 -11.5187 2.00000 74 -11.5181 2.00000 75 -11.4874 2.00000 76 -11.4872 2.00000 77 -11.1780 2.00000 78 -11.1732 2.00000 79 -11.1508 2.00000 80 -11.1469 2.00000 81 -11.1467 2.00000 82 -11.1407 2.00000 83 -11.1228 2.00000 84 -11.1185 2.00000 85 -11.0929 2.00000 86 -11.0909 2.00000 87 -11.0654 2.00000 88 -11.0606 2.00000 89 -11.0413 2.00000 90 -11.0359 2.00000 91 -11.0354 2.00000 92 -11.0341 2.00000 93 -11.0249 2.00000 94 -11.0232 2.00000 95 -9.5006 2.00000 96 -9.3175 2.00000 97 -9.2822 2.00000 98 -9.1284 2.00000 99 -9.0132 2.00000 100 -8.8398 2.00000 101 -8.8308 2.00000 102 -8.5987 2.00000 103 -8.0990 2.00000 104 -7.9762 2.00000 105 -7.8568 2.00000 106 -7.7396 2.00000 107 -7.6873 2.00000 108 -7.6793 2.00000 109 -7.6546 2.00000 110 -7.6343 2.00000 111 -7.6134 2.00000 112 -7.4966 2.00000 113 -7.4702 2.00000 114 -7.4497 2.00000 115 -7.4329 2.00000 116 -7.4235 2.00000 117 -7.4021 2.00000 118 -7.3567 2.00000 119 -7.3261 2.00000 120 -7.3094 2.00000 121 -7.2364 2.00000 122 -7.2044 2.00000 123 -7.1976 2.00000 124 -7.0917 2.00000 125 -7.0215 2.00000 126 -6.9719 2.00000 127 -6.9468 2.00000 128 -6.8904 2.00000 129 -6.8244 2.00000 130 -6.7421 2.00000 131 -6.6366 2.00000 132 -6.6320 2.00000 133 -6.6185 2.00000 134 -6.5643 2.00000 135 -6.5454 2.00000 136 -6.5370 2.00000 137 -6.4122 2.00000 138 -6.3765 2.00000 139 -6.3260 2.00000 140 -6.2291 2.00000 141 -6.2223 2.00000 142 -6.1764 2.00000 143 -6.0980 2.00000 144 -6.0802 2.00000 145 -5.9474 2.00000 146 -5.9058 2.00000 147 -5.7253 2.00000 148 -5.7191 2.00000 149 -5.3891 2.00000 150 -5.2919 2.00000 151 -5.2325 2.00000 152 -5.1593 2.00000 153 -4.9589 2.00000 154 -4.9024 2.00000 155 -4.8129 2.00000 156 -4.8127 2.00000 157 -4.7777 2.00000 158 -4.6981 2.00000 159 -4.6816 2.00000 160 -4.6076 2.00000 161 -4.6030 2.00000 162 -4.5917 2.00000 163 -4.5267 2.00000 164 -4.3867 2.00000 165 -4.3530 2.00000 166 -4.3427 2.00000 167 -4.1635 2.00000 168 -4.1240 2.00000 169 -3.8672 2.00000 170 -3.7471 2.00000 171 -3.7411 2.00000 172 -3.7058 2.00000 173 -3.6521 2.00000 174 -3.6425 2.00000 175 -3.5299 2.00000 176 -3.5116 2.00000 177 -3.4906 2.00000 178 -3.4370 2.00000 179 -3.4142 2.00000 180 -3.4002 2.00000 181 -3.2945 2.00000 182 -3.2653 2.00000 183 -3.2385 2.00000 184 -3.2176 2.00000 185 -3.1947 2.00000 186 -3.1736 2.00000 187 -3.1705 2.00000 188 -3.1574 2.00000 189 -3.1051 2.00000 190 -3.0962 2.00000 191 -3.0825 2.00000 192 -3.0249 2.00000 193 -3.0044 2.00000 194 -2.9458 2.00000 195 -2.9089 2.00000 196 -2.8761 2.00000 197 -2.8483 2.00000 198 -2.8032 2.00000 199 -2.7912 2.00000 200 -2.7400 2.00000 201 -2.7228 2.00000 202 -2.6873 2.00000 203 -2.5782 2.00000 204 -2.5612 2.00000 205 -2.5445 2.00000 206 -2.5305 2.00000 207 -2.5104 2.00000 208 -2.4835 2.00000 209 -2.4200 2.00000 210 -2.3693 2.00000 211 -2.3372 2.00000 212 -2.2889 2.00000 213 -2.2806 2.00000 214 -2.2725 2.00000 215 -2.2127 2.00000 216 -2.2084 2.00000 217 -2.1969 2.00000 218 -2.1138 2.00000 219 -2.0716 2.00000 220 -2.0355 2.00000 221 -1.9633 2.00000 222 -1.9519 2.00000 223 -1.9087 2.00000 224 -1.8003 2.00000 225 -1.7803 2.00000 226 -1.7708 2.00000 227 -1.7412 2.00000 228 -1.7122 2.00000 229 -1.6021 2.00000 230 -1.5784 2.00000 231 -1.5505 2.00000 232 -1.5313 2.00000 233 -1.5300 2.00000 234 -1.4653 2.00000 235 -1.4147 2.00000 236 -1.4004 2.00000 237 -1.3631 2.00000 238 -1.2887 2.00000 239 -1.2717 2.00000 240 -1.2657 2.00000 241 -1.2440 2.00000 242 -1.2078 2.00000 243 -1.1934 2.00000 244 -1.1885 2.00000 245 -1.1513 2.00000 246 -1.1406 2.00000 247 -1.0924 2.00000 248 -1.0914 2.00000 249 -1.0689 2.00000 250 -1.0468 2.00000 251 -1.0311 2.00000 252 -1.0124 2.00000 253 -0.9765 2.00000 254 -0.9703 2.00000 255 -0.9350 2.00000 256 -0.9173 2.00000 257 -0.9170 2.00000 258 -0.9078 2.00000 259 -0.9063 2.00000 260 -0.9015 2.00000 261 -0.8734 2.00000 262 -0.8366 2.00000 263 -0.8331 2.00000 264 -0.8093 2.00000 265 -0.8018 2.00000 266 -0.7764 2.00000 267 -0.7716 2.00000 268 -0.7268 2.00000 269 -0.6957 2.00000 270 -0.6955 2.00000 271 -0.6936 2.00000 272 -0.6692 2.00000 273 -0.6533 2.00000 274 -0.6477 2.00000 275 -0.5834 2.00000 276 -0.5611 2.00000 277 -0.5578 2.00000 278 -0.4819 2.00000 279 -0.3765 2.00000 280 -0.3554 2.00000 281 5.1765 0.00000 282 5.3920 0.00000 283 5.4420 0.00000 284 5.9789 0.00000 285 6.5235 0.00000 286 6.6614 0.00000 287 6.8607 0.00000 288 6.9353 0.00000 289 6.9583 0.00000 290 7.1218 0.00000 291 7.1278 0.00000 292 7.1426 0.00000 293 7.2501 0.00000 294 7.3420 0.00000 295 7.3601 0.00000 296 7.3829 0.00000 297 7.4073 0.00000 298 7.4587 0.00000 299 7.4661 0.00000 300 7.5496 0.00000 301 7.5553 0.00000 302 7.7290 0.00000 303 7.7509 0.00000 304 7.7575 0.00000 305 7.7714 0.00000 306 7.8157 0.00000 307 7.8476 0.00000 308 7.9097 0.00000 309 7.9336 0.00000 310 7.9388 0.00000 311 7.9569 0.00000 312 7.9662 0.00000 313 8.0451 0.00000 314 8.0467 0.00000 315 8.0620 0.00000 316 8.1091 0.00000 317 8.1369 0.00000 318 8.1426 0.00000 319 8.1801 0.00000 320 8.2385 0.00000 321 8.2482 0.00000 322 8.2505 0.00000 323 8.4108 0.00000 324 8.4193 0.00000 325 8.4397 0.00000 326 8.4416 0.00000 327 8.4794 0.00000 328 8.4854 0.00000 329 8.5615 0.00000 330 8.5762 0.00000 331 8.6261 0.00000 332 8.6855 0.00000 333 8.6931 0.00000 334 8.7515 0.00000 335 8.7570 0.00000 336 8.7892 0.00000 337 8.7920 0.00000 338 8.8081 0.00000 339 8.8175 0.00000 340 8.8474 0.00000 341 8.8942 0.00000 342 8.8975 0.00000 343 8.9206 0.00000 344 9.0299 0.00000 345 9.0498 0.00000 346 9.0556 0.00000 347 9.0605 0.00000 348 9.0901 0.00000 349 9.1217 0.00000 350 9.2262 0.00000 351 9.2341 0.00000 352 9.2357 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0146 2.00000 2 -28.0146 2.00000 3 -27.6369 2.00000 4 -27.6368 2.00000 5 -27.5436 2.00000 6 -27.5436 2.00000 7 -27.5373 2.00000 8 -27.5372 2.00000 9 -23.4831 2.00000 10 -23.4735 2.00000 11 -23.4135 2.00000 12 -23.4102 2.00000 13 -23.1009 2.00000 14 -23.0955 2.00000 15 -23.0422 2.00000 16 -23.0375 2.00000 17 -20.0477 2.00000 18 -20.0230 2.00000 19 -19.9525 2.00000 20 -19.9200 2.00000 21 -19.7920 2.00000 22 -19.7821 2.00000 23 -19.7419 2.00000 24 -19.7392 2.00000 25 -19.6868 2.00000 26 -19.6702 2.00000 27 -19.6344 2.00000 28 -19.6311 2.00000 29 -19.5722 2.00000 30 -19.5682 2.00000 31 -19.5581 2.00000 32 -19.5466 2.00000 33 -19.5327 2.00000 34 -19.5065 2.00000 35 -19.4991 2.00000 36 -19.4770 2.00000 37 -19.3121 2.00000 38 -19.2857 2.00000 39 -19.2390 2.00000 40 -19.2372 2.00000 41 -19.2251 2.00000 42 -19.2226 2.00000 43 -19.1906 2.00000 44 -19.1857 2.00000 45 -19.1770 2.00000 46 -19.1700 2.00000 47 -19.1297 2.00000 48 -19.1194 2.00000 49 -19.1078 2.00000 50 -19.0745 2.00000 51 -18.9436 2.00000 52 -18.9052 2.00000 53 -18.9049 2.00000 54 -18.8943 2.00000 55 -18.8608 2.00000 56 -18.8450 2.00000 57 -18.8399 2.00000 58 -18.8393 2.00000 59 -18.8048 2.00000 60 -18.7864 2.00000 61 -18.7511 2.00000 62 -18.7281 2.00000 63 -13.4453 2.00000 64 -13.4448 2.00000 65 -12.8876 2.00000 66 -12.8820 2.00000 67 -12.8287 2.00000 68 -12.8275 2.00000 69 -12.7424 2.00000 70 -12.7381 2.00000 71 -11.5277 2.00000 72 -11.5271 2.00000 73 -11.5196 2.00000 74 -11.5178 2.00000 75 -11.4903 2.00000 76 -11.4897 2.00000 77 -11.1789 2.00000 78 -11.1737 2.00000 79 -11.1518 2.00000 80 -11.1460 2.00000 81 -11.1460 2.00000 82 -11.1412 2.00000 83 -11.1235 2.00000 84 -11.1198 2.00000 85 -11.0932 2.00000 86 -11.0898 2.00000 87 -11.0654 2.00000 88 -11.0608 2.00000 89 -11.0398 2.00000 90 -11.0368 2.00000 91 -11.0361 2.00000 92 -11.0346 2.00000 93 -11.0252 2.00000 94 -11.0228 2.00000 95 -9.4672 2.00000 96 -9.2735 2.00000 97 -9.2516 2.00000 98 -9.0690 2.00000 99 -9.0679 2.00000 100 -8.8643 2.00000 101 -8.8614 2.00000 102 -8.7046 2.00000 103 -8.0706 2.00000 104 -8.0009 2.00000 105 -7.9084 2.00000 106 -7.7170 2.00000 107 -7.7104 2.00000 108 -7.6740 2.00000 109 -7.6640 2.00000 110 -7.6312 2.00000 111 -7.5995 2.00000 112 -7.5139 2.00000 113 -7.4929 2.00000 114 -7.4635 2.00000 115 -7.4370 2.00000 116 -7.4254 2.00000 117 -7.3983 2.00000 118 -7.3327 2.00000 119 -7.3191 2.00000 120 -7.2975 2.00000 121 -7.2806 2.00000 122 -7.1994 2.00000 123 -7.1332 2.00000 124 -7.0820 2.00000 125 -7.0366 2.00000 126 -6.9331 2.00000 127 -6.9161 2.00000 128 -6.9002 2.00000 129 -6.7437 2.00000 130 -6.7317 2.00000 131 -6.6632 2.00000 132 -6.6509 2.00000 133 -6.5975 2.00000 134 -6.5955 2.00000 135 -6.5577 2.00000 136 -6.5095 2.00000 137 -6.4103 2.00000 138 -6.3381 2.00000 139 -6.2731 2.00000 140 -6.2686 2.00000 141 -6.2607 2.00000 142 -6.1587 2.00000 143 -6.1304 2.00000 144 -6.1170 2.00000 145 -5.9374 2.00000 146 -5.9180 2.00000 147 -5.7412 2.00000 148 -5.6971 2.00000 149 -5.3739 2.00000 150 -5.3037 2.00000 151 -5.1669 2.00000 152 -5.1450 2.00000 153 -4.9943 2.00000 154 -4.8929 2.00000 155 -4.8604 2.00000 156 -4.8161 2.00000 157 -4.7966 2.00000 158 -4.6901 2.00000 159 -4.6850 2.00000 160 -4.6334 2.00000 161 -4.6110 2.00000 162 -4.5953 2.00000 163 -4.4866 2.00000 164 -4.3814 2.00000 165 -4.3194 2.00000 166 -4.2799 2.00000 167 -4.2404 2.00000 168 -4.2123 2.00000 169 -3.8223 2.00000 170 -3.8221 2.00000 171 -3.7760 2.00000 172 -3.6795 2.00000 173 -3.6122 2.00000 174 -3.5850 2.00000 175 -3.5233 2.00000 176 -3.4786 2.00000 177 -3.3895 2.00000 178 -3.3705 2.00000 179 -3.3594 2.00000 180 -3.2980 2.00000 181 -3.2824 2.00000 182 -3.2767 2.00000 183 -3.2132 2.00000 184 -3.2002 2.00000 185 -3.1993 2.00000 186 -3.1927 2.00000 187 -3.1496 2.00000 188 -3.1496 2.00000 189 -3.1364 2.00000 190 -3.1230 2.00000 191 -3.0701 2.00000 192 -3.0504 2.00000 193 -3.0404 2.00000 194 -2.9802 2.00000 195 -2.9307 2.00000 196 -2.9202 2.00000 197 -2.8849 2.00000 198 -2.8657 2.00000 199 -2.8095 2.00000 200 -2.7641 2.00000 201 -2.7460 2.00000 202 -2.6676 2.00000 203 -2.6176 2.00000 204 -2.6001 2.00000 205 -2.5988 2.00000 206 -2.5933 2.00000 207 -2.5257 2.00000 208 -2.5111 2.00000 209 -2.3929 2.00000 210 -2.3797 2.00000 211 -2.3350 2.00000 212 -2.3322 2.00000 213 -2.2467 2.00000 214 -2.2455 2.00000 215 -2.2117 2.00000 216 -2.1901 2.00000 217 -2.1552 2.00000 218 -2.0469 2.00000 219 -2.0085 2.00000 220 -2.0058 2.00000 221 -1.9535 2.00000 222 -1.9533 2.00000 223 -1.8642 2.00000 224 -1.7859 2.00000 225 -1.7619 2.00000 226 -1.7559 2.00000 227 -1.7528 2.00000 228 -1.7512 2.00000 229 -1.5700 2.00000 230 -1.5664 2.00000 231 -1.5480 2.00000 232 -1.5471 2.00000 233 -1.5234 2.00000 234 -1.4912 2.00000 235 -1.4372 2.00000 236 -1.4137 2.00000 237 -1.3507 2.00000 238 -1.3130 2.00000 239 -1.2848 2.00000 240 -1.2424 2.00000 241 -1.2125 2.00000 242 -1.2049 2.00000 243 -1.1973 2.00000 244 -1.1899 2.00000 245 -1.1603 2.00000 246 -1.1331 2.00000 247 -1.0969 2.00000 248 -1.0839 2.00000 249 -1.0699 2.00000 250 -1.0412 2.00000 251 -1.0095 2.00000 252 -1.0077 2.00000 253 -0.9821 2.00000 254 -0.9502 2.00000 255 -0.9421 2.00000 256 -0.9404 2.00000 257 -0.9179 2.00000 258 -0.9171 2.00000 259 -0.9035 2.00000 260 -0.9008 2.00000 261 -0.8659 2.00000 262 -0.8651 2.00000 263 -0.8519 2.00000 264 -0.8340 2.00000 265 -0.8211 2.00000 266 -0.7938 2.00000 267 -0.7600 2.00000 268 -0.7408 2.00000 269 -0.7383 2.00000 270 -0.7310 2.00000 271 -0.7279 2.00000 272 -0.6618 2.00000 273 -0.6460 2.00000 274 -0.6427 2.00000 275 -0.5735 2.00000 276 -0.5522 2.00000 277 -0.5506 2.00000 278 -0.5190 2.00000 279 -0.3748 2.00000 280 -0.3457 2.00000 281 5.2083 0.00000 282 5.4643 0.00000 283 6.2141 0.00000 284 6.2202 0.00000 285 6.3525 0.00000 286 6.4211 0.00000 287 6.5593 0.00000 288 6.7670 0.00000 289 6.7951 0.00000 290 6.8766 0.00000 291 7.0258 0.00000 292 7.0692 0.00000 293 7.1307 0.00000 294 7.1338 0.00000 295 7.2556 0.00000 296 7.3122 0.00000 297 7.3301 0.00000 298 7.3611 0.00000 299 7.3882 0.00000 300 7.6087 0.00000 301 7.6153 0.00000 302 7.6317 0.00000 303 7.7430 0.00000 304 7.7603 0.00000 305 7.7823 0.00000 306 7.8454 0.00000 307 7.8799 0.00000 308 7.9351 0.00000 309 7.9633 0.00000 310 8.0358 0.00000 311 8.0409 0.00000 312 8.0478 0.00000 313 8.0821 0.00000 314 8.0880 0.00000 315 8.1142 0.00000 316 8.1556 0.00000 317 8.2259 0.00000 318 8.2339 0.00000 319 8.2500 0.00000 320 8.2885 0.00000 321 8.3292 0.00000 322 8.3745 0.00000 323 8.3853 0.00000 324 8.3894 0.00000 325 8.4990 0.00000 326 8.5324 0.00000 327 8.5330 0.00000 328 8.5408 0.00000 329 8.5490 0.00000 330 8.5912 0.00000 331 8.5984 0.00000 332 8.7446 0.00000 333 8.7622 0.00000 334 8.7658 0.00000 335 8.7797 0.00000 336 8.7887 0.00000 337 8.8274 0.00000 338 8.8741 0.00000 339 8.8764 0.00000 340 8.9135 0.00000 341 8.9245 0.00000 342 8.9315 0.00000 343 8.9858 0.00000 344 9.0040 0.00000 345 9.0648 0.00000 346 9.0943 0.00000 347 9.1096 0.00000 348 9.1262 0.00000 349 9.1371 0.00000 350 9.1467 0.00000 351 9.2357 0.00000 352 9.2717 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0146 2.00000 2 -28.0146 2.00000 3 -27.6368 2.00000 4 -27.6368 2.00000 5 -27.5436 2.00000 6 -27.5436 2.00000 7 -27.5372 2.00000 8 -27.5372 2.00000 9 -23.4824 2.00000 10 -23.4744 2.00000 11 -23.4144 2.00000 12 -23.4094 2.00000 13 -23.1015 2.00000 14 -23.0949 2.00000 15 -23.0417 2.00000 16 -23.0381 2.00000 17 -20.0476 2.00000 18 -20.0234 2.00000 19 -19.9524 2.00000 20 -19.9207 2.00000 21 -19.7901 2.00000 22 -19.7814 2.00000 23 -19.7426 2.00000 24 -19.7416 2.00000 25 -19.6855 2.00000 26 -19.6709 2.00000 27 -19.6341 2.00000 28 -19.6327 2.00000 29 -19.5709 2.00000 30 -19.5703 2.00000 31 -19.5610 2.00000 32 -19.5433 2.00000 33 -19.5325 2.00000 34 -19.5039 2.00000 35 -19.5029 2.00000 36 -19.4761 2.00000 37 -19.3087 2.00000 38 -19.2886 2.00000 39 -19.2425 2.00000 40 -19.2330 2.00000 41 -19.2260 2.00000 42 -19.2246 2.00000 43 -19.1893 2.00000 44 -19.1871 2.00000 45 -19.1766 2.00000 46 -19.1723 2.00000 47 -19.1238 2.00000 48 -19.1233 2.00000 49 -19.1014 2.00000 50 -19.0796 2.00000 51 -18.9448 2.00000 52 -18.9052 2.00000 53 -18.9043 2.00000 54 -18.8946 2.00000 55 -18.8614 2.00000 56 -18.8443 2.00000 57 -18.8398 2.00000 58 -18.8389 2.00000 59 -18.8052 2.00000 60 -18.7865 2.00000 61 -18.7512 2.00000 62 -18.7283 2.00000 63 -13.4453 2.00000 64 -13.4449 2.00000 65 -12.8850 2.00000 66 -12.8847 2.00000 67 -12.8284 2.00000 68 -12.8277 2.00000 69 -12.7402 2.00000 70 -12.7400 2.00000 71 -11.5277 2.00000 72 -11.5273 2.00000 73 -11.5191 2.00000 74 -11.5183 2.00000 75 -11.4901 2.00000 76 -11.4898 2.00000 77 -11.1767 2.00000 78 -11.1766 2.00000 79 -11.1516 2.00000 80 -11.1513 2.00000 81 -11.1400 2.00000 82 -11.1399 2.00000 83 -11.1232 2.00000 84 -11.1228 2.00000 85 -11.0912 2.00000 86 -11.0911 2.00000 87 -11.0631 2.00000 88 -11.0630 2.00000 89 -11.0385 2.00000 90 -11.0382 2.00000 91 -11.0356 2.00000 92 -11.0355 2.00000 93 -11.0239 2.00000 94 -11.0238 2.00000 95 -9.4670 2.00000 96 -9.2733 2.00000 97 -9.2505 2.00000 98 -9.0741 2.00000 99 -9.0572 2.00000 100 -8.8754 2.00000 101 -8.8616 2.00000 102 -8.7005 2.00000 103 -8.0672 2.00000 104 -8.0048 2.00000 105 -7.9064 2.00000 106 -7.7231 2.00000 107 -7.7179 2.00000 108 -7.6650 2.00000 109 -7.6562 2.00000 110 -7.6276 2.00000 111 -7.5742 2.00000 112 -7.5690 2.00000 113 -7.5182 2.00000 114 -7.4477 2.00000 115 -7.4304 2.00000 116 -7.3927 2.00000 117 -7.3773 2.00000 118 -7.3604 2.00000 119 -7.3118 2.00000 120 -7.2963 2.00000 121 -7.2693 2.00000 122 -7.2012 2.00000 123 -7.1460 2.00000 124 -7.0742 2.00000 125 -7.0634 2.00000 126 -6.9238 2.00000 127 -6.9032 2.00000 128 -6.8892 2.00000 129 -6.7724 2.00000 130 -6.7312 2.00000 131 -6.6772 2.00000 132 -6.6735 2.00000 133 -6.5923 2.00000 134 -6.5677 2.00000 135 -6.5473 2.00000 136 -6.5307 2.00000 137 -6.3918 2.00000 138 -6.3038 2.00000 139 -6.2991 2.00000 140 -6.2748 2.00000 141 -6.2563 2.00000 142 -6.1501 2.00000 143 -6.1471 2.00000 144 -6.1169 2.00000 145 -5.9328 2.00000 146 -5.9210 2.00000 147 -5.7283 2.00000 148 -5.7114 2.00000 149 -5.3495 2.00000 150 -5.3133 2.00000 151 -5.1735 2.00000 152 -5.1649 2.00000 153 -4.9508 2.00000 154 -4.9484 2.00000 155 -4.8259 2.00000 156 -4.8035 2.00000 157 -4.7759 2.00000 158 -4.7475 2.00000 159 -4.6526 2.00000 160 -4.6284 2.00000 161 -4.6239 2.00000 162 -4.6005 2.00000 163 -4.4462 2.00000 164 -4.4361 2.00000 165 -4.3175 2.00000 166 -4.2871 2.00000 167 -4.2462 2.00000 168 -4.2058 2.00000 169 -3.8274 2.00000 170 -3.8251 2.00000 171 -3.7717 2.00000 172 -3.6678 2.00000 173 -3.6036 2.00000 174 -3.5973 2.00000 175 -3.5307 2.00000 176 -3.4656 2.00000 177 -3.3817 2.00000 178 -3.3617 2.00000 179 -3.3506 2.00000 180 -3.3268 2.00000 181 -3.3045 2.00000 182 -3.2589 2.00000 183 -3.2293 2.00000 184 -3.2177 2.00000 185 -3.1950 2.00000 186 -3.1769 2.00000 187 -3.1661 2.00000 188 -3.1328 2.00000 189 -3.1205 2.00000 190 -3.1056 2.00000 191 -3.0738 2.00000 192 -3.0578 2.00000 193 -3.0342 2.00000 194 -2.9718 2.00000 195 -2.9299 2.00000 196 -2.9049 2.00000 197 -2.8712 2.00000 198 -2.8622 2.00000 199 -2.7795 2.00000 200 -2.7729 2.00000 201 -2.7446 2.00000 202 -2.7370 2.00000 203 -2.6225 2.00000 204 -2.6179 2.00000 205 -2.5953 2.00000 206 -2.5748 2.00000 207 -2.5265 2.00000 208 -2.5143 2.00000 209 -2.3843 2.00000 210 -2.3514 2.00000 211 -2.3359 2.00000 212 -2.3299 2.00000 213 -2.2610 2.00000 214 -2.2538 2.00000 215 -2.1944 2.00000 216 -2.1882 2.00000 217 -2.1694 2.00000 218 -2.0626 2.00000 219 -2.0353 2.00000 220 -1.9716 2.00000 221 -1.9636 2.00000 222 -1.9446 2.00000 223 -1.8708 2.00000 224 -1.7787 2.00000 225 -1.7742 2.00000 226 -1.7695 2.00000 227 -1.7618 2.00000 228 -1.7459 2.00000 229 -1.5765 2.00000 230 -1.5599 2.00000 231 -1.5529 2.00000 232 -1.5420 2.00000 233 -1.4985 2.00000 234 -1.4840 2.00000 235 -1.4415 2.00000 236 -1.4076 2.00000 237 -1.3549 2.00000 238 -1.3230 2.00000 239 -1.2821 2.00000 240 -1.2379 2.00000 241 -1.2169 2.00000 242 -1.2040 2.00000 243 -1.1978 2.00000 244 -1.1891 2.00000 245 -1.1504 2.00000 246 -1.1363 2.00000 247 -1.1173 2.00000 248 -1.0734 2.00000 249 -1.0699 2.00000 250 -1.0382 2.00000 251 -1.0161 2.00000 252 -0.9992 2.00000 253 -0.9929 2.00000 254 -0.9786 2.00000 255 -0.9464 2.00000 256 -0.9422 2.00000 257 -0.9231 2.00000 258 -0.9048 2.00000 259 -0.9030 2.00000 260 -0.8871 2.00000 261 -0.8561 2.00000 262 -0.8518 2.00000 263 -0.8320 2.00000 264 -0.8190 2.00000 265 -0.8081 2.00000 266 -0.7975 2.00000 267 -0.7840 2.00000 268 -0.7426 2.00000 269 -0.7346 2.00000 270 -0.7301 2.00000 271 -0.7213 2.00000 272 -0.6763 2.00000 273 -0.6549 2.00000 274 -0.6446 2.00000 275 -0.5860 2.00000 276 -0.5757 2.00000 277 -0.5623 2.00000 278 -0.4642 2.00000 279 -0.3765 2.00000 280 -0.3650 2.00000 281 5.3772 0.00000 282 5.6921 0.00000 283 5.7934 0.00000 284 5.8700 0.00000 285 6.4104 0.00000 286 6.4697 0.00000 287 6.6007 0.00000 288 6.7341 0.00000 289 6.7549 0.00000 290 6.9043 0.00000 291 7.0994 0.00000 292 7.1071 0.00000 293 7.1507 0.00000 294 7.2687 0.00000 295 7.2842 0.00000 296 7.3747 0.00000 297 7.3792 0.00000 298 7.4701 0.00000 299 7.5076 0.00000 300 7.5181 0.00000 301 7.5888 0.00000 302 7.6562 0.00000 303 7.6592 0.00000 304 7.8033 0.00000 305 7.8360 0.00000 306 7.8457 0.00000 307 7.8816 0.00000 308 7.9137 0.00000 309 7.9176 0.00000 310 7.9571 0.00000 311 8.0275 0.00000 312 8.0292 0.00000 313 8.0627 0.00000 314 8.1196 0.00000 315 8.1246 0.00000 316 8.1572 0.00000 317 8.1938 0.00000 318 8.1944 0.00000 319 8.2573 0.00000 320 8.2619 0.00000 321 8.3633 0.00000 322 8.3645 0.00000 323 8.4049 0.00000 324 8.4099 0.00000 325 8.4590 0.00000 326 8.4607 0.00000 327 8.5163 0.00000 328 8.5170 0.00000 329 8.5405 0.00000 330 8.5739 0.00000 331 8.6318 0.00000 332 8.6403 0.00000 333 8.7015 0.00000 334 8.7101 0.00000 335 8.7642 0.00000 336 8.7923 0.00000 337 8.8096 0.00000 338 8.8239 0.00000 339 8.8481 0.00000 340 8.9322 0.00000 341 8.9485 0.00000 342 9.0042 0.00000 343 9.0385 0.00000 344 9.0391 0.00000 345 9.0914 0.00000 346 9.1028 0.00000 347 9.1493 0.00000 348 9.1595 0.00000 349 9.1698 0.00000 350 9.1793 0.00000 351 9.2005 0.00000 352 9.2725 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0146 2.00000 2 -28.0146 2.00000 3 -27.6369 2.00000 4 -27.6368 2.00000 5 -27.5436 2.00000 6 -27.5436 2.00000 7 -27.5373 2.00000 8 -27.5372 2.00000 9 -23.4816 2.00000 10 -23.4751 2.00000 11 -23.4153 2.00000 12 -23.4086 2.00000 13 -23.1020 2.00000 14 -23.0944 2.00000 15 -23.0412 2.00000 16 -23.0387 2.00000 17 -20.0483 2.00000 18 -20.0225 2.00000 19 -19.9527 2.00000 20 -19.9201 2.00000 21 -19.7882 2.00000 22 -19.7818 2.00000 23 -19.7451 2.00000 24 -19.7418 2.00000 25 -19.6836 2.00000 26 -19.6715 2.00000 27 -19.6345 2.00000 28 -19.6331 2.00000 29 -19.5720 2.00000 30 -19.5689 2.00000 31 -19.5631 2.00000 32 -19.5407 2.00000 33 -19.5329 2.00000 34 -19.5055 2.00000 35 -19.5030 2.00000 36 -19.4749 2.00000 37 -19.3046 2.00000 38 -19.2908 2.00000 39 -19.2473 2.00000 40 -19.2281 2.00000 41 -19.2281 2.00000 42 -19.2259 2.00000 43 -19.1910 2.00000 44 -19.1824 2.00000 45 -19.1769 2.00000 46 -19.1764 2.00000 47 -19.1259 2.00000 48 -19.1154 2.00000 49 -19.0986 2.00000 50 -19.0848 2.00000 51 -18.9440 2.00000 52 -18.9058 2.00000 53 -18.9049 2.00000 54 -18.8951 2.00000 55 -18.8620 2.00000 56 -18.8432 2.00000 57 -18.8403 2.00000 58 -18.8380 2.00000 59 -18.8052 2.00000 60 -18.7865 2.00000 61 -18.7513 2.00000 62 -18.7284 2.00000 63 -13.4457 2.00000 64 -13.4444 2.00000 65 -12.8872 2.00000 66 -12.8824 2.00000 67 -12.8295 2.00000 68 -12.8264 2.00000 69 -12.7424 2.00000 70 -12.7379 2.00000 71 -11.5278 2.00000 72 -11.5275 2.00000 73 -11.5204 2.00000 74 -11.5170 2.00000 75 -11.4901 2.00000 76 -11.4899 2.00000 77 -11.1788 2.00000 78 -11.1739 2.00000 79 -11.1514 2.00000 80 -11.1468 2.00000 81 -11.1466 2.00000 82 -11.1406 2.00000 83 -11.1245 2.00000 84 -11.1191 2.00000 85 -11.0928 2.00000 86 -11.0908 2.00000 87 -11.0657 2.00000 88 -11.0603 2.00000 89 -11.0401 2.00000 90 -11.0368 2.00000 91 -11.0364 2.00000 92 -11.0343 2.00000 93 -11.0251 2.00000 94 -11.0225 2.00000 95 -9.4666 2.00000 96 -9.2725 2.00000 97 -9.2486 2.00000 98 -9.0760 2.00000 99 -9.0519 2.00000 100 -8.8768 2.00000 101 -8.8710 2.00000 102 -8.6956 2.00000 103 -8.0710 2.00000 104 -7.9990 2.00000 105 -7.9054 2.00000 106 -7.7452 2.00000 107 -7.7073 2.00000 108 -7.6667 2.00000 109 -7.6542 2.00000 110 -7.6194 2.00000 111 -7.6140 2.00000 112 -7.5158 2.00000 113 -7.5006 2.00000 114 -7.4618 2.00000 115 -7.4357 2.00000 116 -7.4107 2.00000 117 -7.3885 2.00000 118 -7.3263 2.00000 119 -7.3107 2.00000 120 -7.3073 2.00000 121 -7.2684 2.00000 122 -7.1843 2.00000 123 -7.1712 2.00000 124 -7.0993 2.00000 125 -7.0338 2.00000 126 -6.9120 2.00000 127 -6.9027 2.00000 128 -6.8838 2.00000 129 -6.7917 2.00000 130 -6.7509 2.00000 131 -6.6551 2.00000 132 -6.6359 2.00000 133 -6.6345 2.00000 134 -6.6256 2.00000 135 -6.5275 2.00000 136 -6.5025 2.00000 137 -6.3760 2.00000 138 -6.3044 2.00000 139 -6.2991 2.00000 140 -6.2733 2.00000 141 -6.2555 2.00000 142 -6.1770 2.00000 143 -6.1274 2.00000 144 -6.1158 2.00000 145 -5.9487 2.00000 146 -5.9004 2.00000 147 -5.7289 2.00000 148 -5.7193 2.00000 149 -5.3635 2.00000 150 -5.2572 2.00000 151 -5.2103 2.00000 152 -5.1608 2.00000 153 -4.9753 2.00000 154 -4.9412 2.00000 155 -4.8369 2.00000 156 -4.8107 2.00000 157 -4.7828 2.00000 158 -4.6792 2.00000 159 -4.6711 2.00000 160 -4.6324 2.00000 161 -4.6160 2.00000 162 -4.6028 2.00000 163 -4.4914 2.00000 164 -4.4189 2.00000 165 -4.3106 2.00000 166 -4.2952 2.00000 167 -4.2426 2.00000 168 -4.2107 2.00000 169 -3.8279 2.00000 170 -3.8189 2.00000 171 -3.7828 2.00000 172 -3.6626 2.00000 173 -3.6201 2.00000 174 -3.5887 2.00000 175 -3.4947 2.00000 176 -3.4576 2.00000 177 -3.3931 2.00000 178 -3.3617 2.00000 179 -3.3529 2.00000 180 -3.3235 2.00000 181 -3.2951 2.00000 182 -3.2829 2.00000 183 -3.2450 2.00000 184 -3.2076 2.00000 185 -3.1804 2.00000 186 -3.1741 2.00000 187 -3.1540 2.00000 188 -3.1209 2.00000 189 -3.1106 2.00000 190 -3.1028 2.00000 191 -3.0901 2.00000 192 -3.0635 2.00000 193 -3.0290 2.00000 194 -2.9998 2.00000 195 -2.9428 2.00000 196 -2.9337 2.00000 197 -2.8641 2.00000 198 -2.8290 2.00000 199 -2.7860 2.00000 200 -2.7604 2.00000 201 -2.7331 2.00000 202 -2.7300 2.00000 203 -2.6278 2.00000 204 -2.6163 2.00000 205 -2.6038 2.00000 206 -2.5623 2.00000 207 -2.5208 2.00000 208 -2.5065 2.00000 209 -2.4230 2.00000 210 -2.3443 2.00000 211 -2.3250 2.00000 212 -2.3247 2.00000 213 -2.2764 2.00000 214 -2.2442 2.00000 215 -2.2074 2.00000 216 -2.1752 2.00000 217 -2.1622 2.00000 218 -2.0761 2.00000 219 -1.9967 2.00000 220 -1.9942 2.00000 221 -1.9758 2.00000 222 -1.9548 2.00000 223 -1.8741 2.00000 224 -1.8015 2.00000 225 -1.7717 2.00000 226 -1.7621 2.00000 227 -1.7612 2.00000 228 -1.7529 2.00000 229 -1.5710 2.00000 230 -1.5552 2.00000 231 -1.5521 2.00000 232 -1.5437 2.00000 233 -1.4862 2.00000 234 -1.4823 2.00000 235 -1.4341 2.00000 236 -1.4035 2.00000 237 -1.3571 2.00000 238 -1.3102 2.00000 239 -1.2718 2.00000 240 -1.2699 2.00000 241 -1.2285 2.00000 242 -1.2244 2.00000 243 -1.2022 2.00000 244 -1.1939 2.00000 245 -1.1671 2.00000 246 -1.1508 2.00000 247 -1.0958 2.00000 248 -1.0903 2.00000 249 -1.0508 2.00000 250 -1.0247 2.00000 251 -1.0140 2.00000 252 -1.0027 2.00000 253 -0.9660 2.00000 254 -0.9459 2.00000 255 -0.9420 2.00000 256 -0.9225 2.00000 257 -0.9223 2.00000 258 -0.9128 2.00000 259 -0.8971 2.00000 260 -0.8797 2.00000 261 -0.8774 2.00000 262 -0.8738 2.00000 263 -0.8610 2.00000 264 -0.8264 2.00000 265 -0.8191 2.00000 266 -0.7808 2.00000 267 -0.7724 2.00000 268 -0.7398 2.00000 269 -0.7226 2.00000 270 -0.7180 2.00000 271 -0.7158 2.00000 272 -0.6907 2.00000 273 -0.6538 2.00000 274 -0.6460 2.00000 275 -0.5981 2.00000 276 -0.5900 2.00000 277 -0.5553 2.00000 278 -0.4779 2.00000 279 -0.3655 2.00000 280 -0.3588 2.00000 281 5.4617 0.00000 282 5.7183 0.00000 283 5.9460 0.00000 284 5.9766 0.00000 285 6.0487 0.00000 286 6.2231 0.00000 287 6.3478 0.00000 288 6.7255 0.00000 289 7.0037 0.00000 290 7.0038 0.00000 291 7.1548 0.00000 292 7.2181 0.00000 293 7.2191 0.00000 294 7.2742 0.00000 295 7.3338 0.00000 296 7.3880 0.00000 297 7.3912 0.00000 298 7.4004 0.00000 299 7.4571 0.00000 300 7.5858 0.00000 301 7.6267 0.00000 302 7.6700 0.00000 303 7.7474 0.00000 304 7.7612 0.00000 305 7.7892 0.00000 306 7.8573 0.00000 307 7.8947 0.00000 308 7.8958 0.00000 309 7.9247 0.00000 310 7.9749 0.00000 311 8.0120 0.00000 312 8.0466 0.00000 313 8.0710 0.00000 314 8.1020 0.00000 315 8.1446 0.00000 316 8.1563 0.00000 317 8.1616 0.00000 318 8.2256 0.00000 319 8.2379 0.00000 320 8.2560 0.00000 321 8.2927 0.00000 322 8.3375 0.00000 323 8.3492 0.00000 324 8.3732 0.00000 325 8.4179 0.00000 326 8.4463 0.00000 327 8.4473 0.00000 328 8.5550 0.00000 329 8.5550 0.00000 330 8.6267 0.00000 331 8.6320 0.00000 332 8.6904 0.00000 333 8.7169 0.00000 334 8.7578 0.00000 335 8.7692 0.00000 336 8.7786 0.00000 337 8.8067 0.00000 338 8.8770 0.00000 339 8.8808 0.00000 340 8.8854 0.00000 341 8.9088 0.00000 342 8.9306 0.00000 343 8.9701 0.00000 344 9.0406 0.00000 345 9.0434 0.00000 346 9.0958 0.00000 347 9.1844 0.00000 348 9.1989 0.00000 349 9.2074 0.00000 350 9.2187 0.00000 351 9.2533 0.00000 352 9.2803 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.145 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.145 -2.157 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.733 0.000 0.000 -16.487 0.000 0.000 -0.001 -0.001 0.000 -16.736 0.001 0.000 -16.490 0.001 -0.001 -0.001 0.000 0.001 -16.735 0.000 0.001 -16.489 0.000 0.000 -16.487 0.000 0.000 -16.238 0.000 0.000 -0.001 -0.001 0.000 -16.490 0.001 0.000 -16.240 0.001 -0.001 -0.001 0.000 0.001 -16.489 0.000 0.001 -16.239 0.000 0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.222 0.000 0.089 0.015 0.000 -0.077 -0.001 0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 3.377 0.000 0.000 -1.349 0.000 0.000 0.034 0.010 0.000 0.000 0.000 -0.018 0.089 0.000 3.238 -0.004 0.000 -1.242 0.012 0.000 0.000 0.034 -0.013 -0.006 -0.025 0.015 0.000 -0.004 3.313 0.000 0.012 -1.303 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.349 0.000 0.000 1.333 0.000 0.000 -0.027 -0.008 0.000 0.000 0.000 0.018 -0.077 0.000 -1.242 0.012 0.000 1.255 -0.020 0.000 0.000 -0.028 0.014 0.005 0.025 -0.001 0.000 0.012 -1.303 0.000 -0.020 1.304 0.000 0.000 0.014 0.009 0.011 0.000 0.000 0.034 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.034 -0.018 0.000 -0.028 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.013 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.006 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994830 Edisp (eV): -12.69339 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.84819 1159.84819 1159.84819 Ewald -5375.63943 -8312.96287 -7330.81990 0.00000 -0.00000 410.13021 Hartree 5864.75301 3873.27283 4322.91478 0.00001 0.00005 272.72606 E(xc) -2509.74184 -2514.26312 -2511.21699 0.00014 0.00002 1.24392 Local -8776.50007 -4054.24368 -5291.93561 0.00177 -0.00006 -657.57887 n-local -688.26647 -696.64728 -689.21841 -0.01476 -0.00019 -1.69154 augment 157.22164 170.15220 156.59025 -0.00210 0.00007 -0.85341 Kinetic 10182.02459 10389.98518 10197.71307 0.06252 0.00083 -24.43733 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.79732 -14.83091 -13.53272 -0.00000 0.00000 0.27285 ------------------------------------------------------------------------------------- Total -0.09770 0.31054 0.34267 0.00000 0.00000 -0.18811 in kB -0.10514 0.33420 0.36877 0.00000 0.00000 -0.20244 external pressure = 0.20 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.76 direct lattice vectors reciprocal lattice vectors 19.731507727 0.000000000 -0.100492962 0.050703906 -0.062502913 0.004622254 9.865753864 7.999627194 -0.050246481 0.000000000 0.125005825 0.000000000 -0.860217047 0.000000000 9.436167947 0.000539985 0.000000000 0.106024449 length of vectors 19.731763632 12.701561292 9.475296243 0.080615540 0.125005825 0.106025824 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.141E-04 0.508E+02 0.127E+03 -.597E-11 -.514E+02 0.571E+00 0.000E+00 0.510E+00 0.270E-03 0.417E-07 0.661E-03 0.128E+03 -.141E-04 -.508E+02 -.127E+03 0.524E-11 0.514E+02 -.571E+00 0.000E+00 -.510E+00 -.270E-03 -.417E-07 -.661E-03 -.133E+03 -.689E-05 0.570E+02 0.132E+03 0.766E-11 -.573E+02 0.751E+00 0.000E+00 0.257E+00 0.536E-02 0.150E-06 -.121E-02 0.133E+03 0.689E-05 -.570E+02 -.132E+03 -.778E-11 0.573E+02 -.751E+00 0.000E+00 -.257E+00 -.536E-02 -.150E-06 0.121E-02 -.343E+02 -.765E+02 -.644E+02 0.337E+02 0.759E+02 0.649E+02 0.474E+00 0.586E+00 -.480E+00 -.431E-03 0.396E-03 -.438E-02 0.343E+02 -.765E+02 0.644E+02 -.337E+02 0.759E+02 -.649E+02 -.474E+00 0.586E+00 0.480E+00 0.431E-03 0.396E-03 0.438E-02 0.343E+02 0.765E+02 0.644E+02 -.337E+02 -.759E+02 -.649E+02 -.474E+00 -.586E+00 0.480E+00 0.431E-03 -.396E-03 0.438E-02 -.343E+02 0.765E+02 -.644E+02 0.337E+02 -.759E+02 0.649E+02 0.474E+00 -.586E+00 -.480E+00 -.431E-03 -.396E-03 -.438E-02 -.739E-12 -.873E-14 -.209E-11 0.153E-12 0.104E-11 0.233E-12 -.126E-28 0.000E+00 0.101E-27 -.910E-13 0.117E-12 0.806E-12 0.119E-12 0.556E-13 0.235E-13 0.106E-12 -.146E-12 0.781E-13 0.757E-28 0.000E+00 0.202E-27 0.104E-11 0.556E-12 0.337E-12 -.360E-13 -.546E-13 -.157E-13 -.127E-12 -.278E-14 0.445E-13 0.505E-27 0.000E+00 0.000E+00 -.143E-12 -.348E-12 0.128E-11 -.436E-12 -.350E-12 0.189E-11 0.542E-12 0.444E-12 -.832E-12 -.303E-27 0.000E+00 0.808E-27 0.571E-13 -.175E-12 0.414E-12 -.170E+01 0.187E+01 0.434E+01 0.167E+01 -.174E+01 -.482E+01 0.440E-01 -.963E-01 0.465E+00 0.133E-03 0.498E-03 0.178E-02 0.170E+01 0.187E+01 -.434E+01 -.167E+01 -.174E+01 0.482E+01 -.440E-01 -.963E-01 -.465E+00 -.133E-03 0.498E-03 -.178E-02 0.170E+01 -.187E+01 -.434E+01 -.167E+01 0.174E+01 0.482E+01 -.440E-01 0.963E-01 -.465E+00 -.133E-03 -.498E-03 -.178E-02 -.170E+01 -.187E+01 0.434E+01 0.167E+01 0.174E+01 -.482E+01 0.440E-01 0.963E-01 0.465E+00 0.133E-03 -.498E-03 0.178E-02 -.575E+02 -.166E+01 -.294E+01 0.565E+02 -.148E+00 0.381E+01 0.102E+01 0.179E+01 -.875E+00 -.709E-03 -.267E-02 0.152E-02 0.575E+02 -.166E+01 0.294E+01 -.565E+02 -.148E+00 -.381E+01 -.102E+01 0.179E+01 0.875E+00 0.709E-03 -.267E-02 -.152E-02 0.575E+02 0.166E+01 0.294E+01 -.565E+02 0.148E+00 -.381E+01 -.102E+01 -.179E+01 0.875E+00 0.709E-03 0.267E-02 -.152E-02 -.575E+02 0.166E+01 -.294E+01 0.565E+02 0.148E+00 0.381E+01 0.102E+01 -.179E+01 -.875E+00 -.709E-03 0.267E-02 0.152E-02 0.462E+02 0.301E+01 0.937E+01 -.485E+02 -.203E+01 -.909E+01 0.230E+01 -.976E+00 -.283E+00 -.192E-02 0.372E-02 -.360E-02 -.462E+02 0.301E+01 -.937E+01 0.485E+02 -.203E+01 0.909E+01 -.230E+01 -.976E+00 0.283E+00 0.192E-02 0.372E-02 0.360E-02 -.462E+02 -.301E+01 -.937E+01 0.485E+02 0.203E+01 0.909E+01 -.230E+01 0.976E+00 0.283E+00 0.192E-02 -.372E-02 0.360E-02 0.462E+02 -.301E+01 0.937E+01 -.485E+02 0.203E+01 -.909E+01 0.230E+01 0.976E+00 -.283E+00 -.192E-02 -.372E-02 -.360E-02 0.161E+02 -.704E-05 -.555E+02 -.166E+02 0.332E-11 0.557E+02 0.413E+00 0.542E-19 -.228E+00 -.206E-04 0.293E-06 0.927E-02 -.161E+02 0.704E-05 0.555E+02 0.166E+02 -.503E-11 -.557E+02 -.413E+00 -.542E-19 0.228E+00 0.206E-04 -.293E-06 -.927E-02 0.315E+02 -.674E-05 0.756E+02 -.320E+02 -.446E-11 -.761E+02 0.557E+00 -.542E-19 0.620E+00 0.948E-03 0.196E-06 0.530E-02 -.315E+02 0.674E-05 -.756E+02 0.320E+02 0.457E-11 0.761E+02 -.557E+00 0.542E-19 -.620E+00 -.948E-03 -.196E-06 -.530E-02 0.198E+02 -.801E+02 0.295E+02 -.200E+02 0.803E+02 -.299E+02 0.266E+00 -.120E+00 0.348E+00 0.975E-03 0.942E-03 0.155E-02 -.198E+02 -.801E+02 -.295E+02 0.200E+02 0.803E+02 0.299E+02 -.266E+00 -.120E+00 -.348E+00 -.975E-03 0.942E-03 -.155E-02 -.198E+02 0.801E+02 -.295E+02 0.200E+02 -.803E+02 0.299E+02 -.266E+00 0.120E+00 -.348E+00 -.975E-03 -.942E-03 -.155E-02 0.198E+02 0.801E+02 0.295E+02 -.200E+02 -.803E+02 -.299E+02 0.266E+00 0.120E+00 0.348E+00 0.975E-03 -.942E-03 0.155E-02 0.277E+02 -.214E+03 0.971E+02 -.378E+02 0.250E+03 -.117E+03 0.102E+02 -.354E+02 0.197E+02 0.397E-02 -.312E-02 0.139E-02 -.277E+02 -.214E+03 -.971E+02 0.378E+02 0.250E+03 0.117E+03 -.102E+02 -.354E+02 -.197E+02 -.397E-02 -.312E-02 -.139E-02 -.277E+02 0.214E+03 -.971E+02 0.378E+02 -.250E+03 0.117E+03 -.102E+02 0.354E+02 -.197E+02 -.397E-02 0.312E-02 -.139E-02 0.277E+02 0.214E+03 0.971E+02 -.378E+02 -.250E+03 -.117E+03 0.102E+02 0.354E+02 0.197E+02 0.397E-02 0.312E-02 0.139E-02 0.454E+01 0.225E+03 0.115E+03 -.134E+02 -.261E+03 -.137E+03 0.891E+01 0.359E+02 0.220E+02 -.236E-02 -.309E-02 0.103E-02 -.454E+01 0.225E+03 -.115E+03 0.134E+02 -.261E+03 0.137E+03 -.891E+01 0.359E+02 -.220E+02 0.236E-02 -.309E-02 -.103E-02 -.454E+01 -.225E+03 -.115E+03 0.134E+02 0.261E+03 0.137E+03 -.891E+01 -.359E+02 -.220E+02 0.236E-02 0.309E-02 -.103E-02 0.454E+01 -.225E+03 0.115E+03 -.134E+02 0.261E+03 -.137E+03 0.891E+01 -.359E+02 0.220E+02 -.236E-02 0.309E-02 0.103E-02 0.337E+02 0.318E+01 -.237E+03 -.481E+02 -.411E+01 0.279E+03 0.145E+02 0.938E+00 -.416E+02 -.731E-03 -.185E-03 -.125E-03 -.337E+02 0.318E+01 0.237E+03 0.481E+02 -.411E+01 -.279E+03 -.145E+02 0.938E+00 0.416E+02 0.731E-03 -.185E-03 0.125E-03 -.337E+02 -.318E+01 0.237E+03 0.481E+02 0.411E+01 -.279E+03 -.145E+02 -.938E+00 0.416E+02 0.731E-03 0.185E-03 0.125E-03 0.337E+02 -.318E+01 -.237E+03 -.481E+02 0.411E+01 0.279E+03 0.145E+02 -.938E+00 -.416E+02 -.731E-03 0.185E-03 -.125E-03 -.138E+02 -.201E+03 0.106E+03 0.535E+01 0.235E+03 -.124E+03 0.851E+01 -.339E+02 0.176E+02 -.122E-04 0.315E-03 0.649E-03 0.138E+02 -.201E+03 -.106E+03 -.535E+01 0.235E+03 0.124E+03 -.851E+01 -.339E+02 -.176E+02 0.123E-04 0.315E-03 -.649E-03 0.138E+02 0.201E+03 -.106E+03 -.535E+01 -.235E+03 0.124E+03 -.851E+01 0.339E+02 -.176E+02 0.122E-04 -.315E-03 -.649E-03 -.138E+02 0.201E+03 0.106E+03 0.535E+01 -.235E+03 -.124E+03 0.851E+01 0.339E+02 0.176E+02 -.123E-04 -.315E-03 0.649E-03 0.175E+02 0.196E+03 0.108E+03 -.284E+02 -.229E+03 -.126E+03 0.110E+02 0.329E+02 0.177E+02 0.522E-02 0.816E-02 0.282E-02 -.175E+02 0.196E+03 -.108E+03 0.284E+02 -.229E+03 0.126E+03 -.110E+02 0.329E+02 -.177E+02 -.522E-02 0.816E-02 -.283E-02 -.175E+02 -.196E+03 -.108E+03 0.284E+02 0.229E+03 0.126E+03 -.110E+02 -.329E+02 -.177E+02 -.522E-02 -.816E-02 -.282E-02 0.175E+02 -.196E+03 0.108E+03 -.284E+02 0.229E+03 -.126E+03 0.110E+02 -.329E+02 0.177E+02 0.522E-02 -.816E-02 0.283E-02 0.312E+02 -.185E+01 -.217E+03 -.435E+02 0.299E+01 0.256E+03 0.123E+02 -.114E+01 -.386E+02 0.370E-02 0.189E-02 0.126E-02 -.312E+02 -.185E+01 0.217E+03 0.435E+02 0.299E+01 -.256E+03 -.123E+02 -.114E+01 0.386E+02 -.370E-02 0.189E-02 -.126E-02 -.312E+02 0.185E+01 0.217E+03 0.435E+02 -.299E+01 -.256E+03 -.123E+02 0.114E+01 0.386E+02 -.370E-02 -.189E-02 -.126E-02 0.312E+02 0.185E+01 -.217E+03 -.435E+02 -.299E+01 0.256E+03 0.123E+02 0.114E+01 -.386E+02 0.370E-02 -.189E-02 0.126E-02 -.247E+03 -.490E+02 -.103E+02 0.288E+03 0.554E+02 0.140E+02 -.405E+02 -.636E+01 -.373E+01 0.257E-02 0.359E-03 0.174E-03 0.247E+03 -.490E+02 0.103E+02 -.288E+03 0.554E+02 -.140E+02 0.405E+02 -.636E+01 0.373E+01 -.257E-02 0.359E-03 -.174E-03 0.247E+03 0.490E+02 0.103E+02 -.288E+03 -.554E+02 -.140E+02 0.405E+02 0.636E+01 0.373E+01 -.257E-02 -.359E-03 -.174E-03 -.247E+03 0.490E+02 -.103E+02 0.288E+03 -.554E+02 0.140E+02 -.405E+02 0.636E+01 -.373E+01 0.257E-02 -.359E-03 0.174E-03 -.270E+03 0.181E+02 -.274E+00 0.317E+03 -.193E+02 0.108E+01 -.470E+02 0.122E+01 -.848E+00 -.338E-02 0.168E-02 0.440E-03 0.270E+03 0.181E+02 0.274E+00 -.317E+03 -.193E+02 -.108E+01 0.470E+02 0.122E+01 0.848E+00 0.338E-02 0.168E-02 -.440E-03 0.270E+03 -.181E+02 0.274E+00 -.317E+03 0.193E+02 -.108E+01 0.470E+02 -.122E+01 0.848E+00 0.338E-02 -.168E-02 -.440E-03 -.270E+03 -.181E+02 -.274E+00 0.317E+03 0.193E+02 0.108E+01 -.470E+02 -.122E+01 -.848E+00 -.338E-02 -.168E-02 0.440E-03 -.400E+01 0.710E-06 -.115E+03 -.995E+01 -.715E-11 0.824E+02 0.140E+02 0.000E+00 0.330E+02 0.153E-03 -.256E-06 0.587E-02 0.400E+01 -.710E-06 0.115E+03 0.995E+01 0.579E-11 -.824E+02 -.140E+02 0.000E+00 -.330E+02 -.153E-03 0.256E-06 -.587E-02 0.992E+00 0.296E-05 -.109E+03 -.554E+01 -.140E-11 0.765E+02 0.454E+01 -.271E-19 0.328E+02 0.144E-02 -.109E-06 -.211E-02 -.992E+00 -.296E-05 0.109E+03 0.554E+01 0.597E-11 -.765E+02 -.454E+01 0.271E-19 -.328E+02 -.144E-02 0.109E-06 0.211E-02 0.226E+02 0.531E+02 0.585E-01 -.278E+02 -.208E+02 -.994E+01 0.523E+01 -.323E+02 0.993E+01 0.143E-02 0.902E-04 -.119E-02 -.226E+02 0.531E+02 -.585E-01 0.278E+02 -.208E+02 0.994E+01 -.523E+01 -.323E+02 -.993E+01 -.143E-02 0.900E-04 0.119E-02 -.226E+02 -.531E+02 -.585E-01 0.278E+02 0.208E+02 0.994E+01 -.523E+01 0.323E+02 -.993E+01 -.143E-02 -.902E-04 0.119E-02 0.226E+02 -.531E+02 0.585E-01 -.278E+02 0.208E+02 -.994E+01 0.523E+01 0.323E+02 0.993E+01 0.143E-02 -.900E-04 -.119E-02 0.185E+02 -.106E+03 0.150E+03 -.538E+02 0.989E+02 -.168E+03 0.354E+02 0.684E+01 0.180E+02 -.192E-04 0.100E-02 0.484E-02 -.185E+02 -.106E+03 -.150E+03 0.538E+02 0.989E+02 0.168E+03 -.354E+02 0.684E+01 -.180E+02 0.195E-04 0.100E-02 -.484E-02 -.185E+02 0.106E+03 -.150E+03 0.538E+02 -.989E+02 0.168E+03 -.354E+02 -.684E+01 -.180E+02 0.192E-04 -.100E-02 -.484E-02 0.185E+02 0.106E+03 0.150E+03 -.538E+02 -.989E+02 -.168E+03 0.354E+02 -.684E+01 0.180E+02 -.195E-04 -.100E-02 0.484E-02 0.242E+02 0.120E+03 0.748E+02 -.616E+02 -.110E+03 -.717E+02 0.374E+02 -.105E+02 -.311E+01 0.184E-02 0.539E-02 -.987E-02 -.242E+02 0.120E+03 -.748E+02 0.616E+02 -.110E+03 0.717E+02 -.374E+02 -.105E+02 0.311E+01 -.184E-02 0.539E-02 0.987E-02 -.242E+02 -.120E+03 -.748E+02 0.616E+02 0.110E+03 0.717E+02 -.374E+02 0.105E+02 0.311E+01 -.184E-02 -.539E-02 0.987E-02 0.242E+02 -.120E+03 0.748E+02 -.616E+02 0.110E+03 -.717E+02 0.374E+02 0.105E+02 -.311E+01 0.184E-02 -.539E-02 -.987E-02 -.186E+02 0.349E+02 -.286E+02 0.397E+02 -.129E+02 0.413E+02 -.210E+02 -.221E+02 -.128E+02 0.808E-03 0.134E-02 0.295E-02 0.186E+02 0.349E+02 0.286E+02 -.397E+02 -.129E+02 -.413E+02 0.210E+02 -.221E+02 0.128E+02 -.808E-03 0.134E-02 -.295E-02 0.186E+02 -.349E+02 0.286E+02 -.397E+02 0.129E+02 -.413E+02 0.210E+02 0.221E+02 0.128E+02 -.808E-03 -.134E-02 -.295E-02 -.186E+02 -.349E+02 -.286E+02 0.397E+02 0.129E+02 0.413E+02 -.210E+02 0.221E+02 -.128E+02 0.808E-03 -.134E-02 0.295E-02 0.322E+02 0.124E-04 -.505E+02 -.603E+02 -.354E-11 0.277E+02 0.281E+02 -.271E-19 0.228E+02 0.261E-02 -.107E-06 -.708E-02 -.322E+02 -.124E-04 0.505E+02 0.603E+02 0.106E-11 -.277E+02 -.281E+02 0.271E-19 -.228E+02 -.261E-02 0.107E-06 0.708E-02 -.718E+02 0.711E-05 -.366E+02 0.797E+02 -.715E-12 0.382E+02 -.786E+01 0.847E-21 -.149E+01 0.625E-03 -.384E-07 0.849E-03 0.718E+02 -.711E-05 0.366E+02 -.797E+02 0.477E-12 -.382E+02 0.786E+01 -.847E-21 0.149E+01 -.625E-03 0.384E-07 -.849E-03 0.325E+02 -.287E-06 -.911E+02 -.365E+02 -.177E-11 0.986E+02 0.405E+01 0.000E+00 -.743E+01 0.161E-03 0.291E-07 0.797E-03 -.325E+02 0.287E-06 0.911E+02 0.365E+02 0.154E-11 -.986E+02 -.405E+01 0.000E+00 0.743E+01 -.161E-03 -.291E-07 -.797E-03 -.532E+02 0.385E-05 -.381E+02 0.600E+02 -.371E-12 0.408E+02 -.678E+01 0.000E+00 -.273E+01 0.642E-03 -.148E-07 -.248E-03 0.532E+02 -.385E-05 0.381E+02 -.600E+02 0.329E-12 -.408E+02 0.678E+01 0.000E+00 0.273E+01 -.642E-03 0.148E-07 0.248E-03 0.475E+02 0.830E-06 -.896E+02 -.527E+02 -.224E-12 0.963E+02 0.512E+01 0.000E+00 -.669E+01 0.118E-04 -.166E-08 -.313E-03 -.475E+02 -.830E-06 0.896E+02 0.527E+02 0.937E-12 -.963E+02 -.512E+01 0.000E+00 0.669E+01 -.118E-04 0.166E-08 0.313E-03 -.365E+02 0.276E+02 -.480E+02 0.409E+02 -.295E+02 0.531E+02 -.443E+01 0.195E+01 -.511E+01 0.155E-03 -.328E-04 -.411E-03 0.365E+02 0.276E+02 0.480E+02 -.409E+02 -.295E+02 -.531E+02 0.443E+01 0.195E+01 0.511E+01 -.155E-03 -.328E-04 0.411E-03 0.365E+02 -.276E+02 0.480E+02 -.409E+02 0.295E+02 -.531E+02 0.443E+01 -.195E+01 0.511E+01 -.155E-03 0.328E-04 0.411E-03 -.365E+02 -.276E+02 -.480E+02 0.409E+02 0.295E+02 0.531E+02 -.443E+01 -.195E+01 -.511E+01 0.155E-03 0.328E-04 -.411E-03 0.403E+02 0.657E+02 0.195E+02 -.445E+02 -.719E+02 -.213E+02 0.417E+01 0.613E+01 0.185E+01 0.481E-04 -.869E-04 -.234E-03 -.403E+02 0.657E+02 -.195E+02 0.445E+02 -.719E+02 0.213E+02 -.417E+01 0.613E+01 -.185E+01 -.482E-04 -.869E-04 0.234E-03 -.403E+02 -.657E+02 -.195E+02 0.445E+02 0.719E+02 0.213E+02 -.417E+01 -.613E+01 -.185E+01 -.481E-04 0.869E-04 0.234E-03 0.403E+02 -.657E+02 0.195E+02 -.445E+02 0.719E+02 -.213E+02 0.417E+01 -.613E+01 0.185E+01 0.482E-04 0.869E-04 -.234E-03 -.622E+02 -.184E+02 0.462E+02 0.692E+02 0.181E+02 -.498E+02 -.695E+01 0.354E+00 0.361E+01 0.397E-03 0.775E-04 0.337E-03 0.622E+02 -.184E+02 -.462E+02 -.692E+02 0.181E+02 0.498E+02 0.695E+01 0.354E+00 -.361E+01 -.397E-03 0.775E-04 -.337E-03 0.622E+02 0.184E+02 -.462E+02 -.692E+02 -.181E+02 0.498E+02 0.695E+01 -.354E+00 -.361E+01 -.397E-03 -.775E-04 -.337E-03 -.622E+02 0.184E+02 0.462E+02 0.692E+02 -.181E+02 -.498E+02 -.695E+01 -.354E+00 0.361E+01 0.397E-03 -.775E-04 0.337E-03 -.198E+02 -.459E+02 -.240E+02 0.212E+02 0.494E+02 0.308E+02 -.135E+01 -.360E+01 -.684E+01 0.174E-04 -.337E-04 0.582E-03 0.198E+02 -.459E+02 0.240E+02 -.212E+02 0.494E+02 -.308E+02 0.135E+01 -.360E+01 0.684E+01 -.174E-04 -.337E-04 -.582E-03 0.198E+02 0.459E+02 0.240E+02 -.212E+02 -.494E+02 -.308E+02 0.135E+01 0.360E+01 0.684E+01 -.174E-04 0.337E-04 -.582E-03 -.198E+02 0.459E+02 -.240E+02 0.212E+02 -.494E+02 0.308E+02 -.135E+01 0.360E+01 -.684E+01 0.174E-04 0.337E-04 0.582E-03 -.460E+02 0.213E+02 0.640E+02 0.507E+02 -.203E+02 -.708E+02 -.469E+01 -.973E+00 0.682E+01 0.122E-03 0.501E-03 -.462E-03 0.460E+02 0.213E+02 -.640E+02 -.507E+02 -.203E+02 0.708E+02 0.469E+01 -.973E+00 -.682E+01 -.122E-03 0.501E-03 0.462E-03 0.460E+02 -.213E+02 -.640E+02 -.507E+02 0.203E+02 0.708E+02 0.469E+01 0.973E+00 -.682E+01 -.122E-03 -.501E-03 0.462E-03 -.460E+02 -.213E+02 0.640E+02 0.507E+02 0.203E+02 -.708E+02 -.469E+01 0.973E+00 0.682E+01 0.122E-03 -.501E-03 -.462E-03 -.395E+02 0.582E+02 -.232E+02 0.434E+02 -.631E+02 0.285E+02 -.383E+01 0.488E+01 -.537E+01 0.535E-03 0.138E-03 -.955E-03 0.395E+02 0.582E+02 0.232E+02 -.434E+02 -.631E+02 -.285E+02 0.383E+01 0.488E+01 0.537E+01 -.535E-03 0.138E-03 0.955E-03 0.395E+02 -.582E+02 0.232E+02 -.434E+02 0.631E+02 -.285E+02 0.383E+01 -.488E+01 0.537E+01 -.535E-03 -.138E-03 0.955E-03 -.395E+02 -.582E+02 -.232E+02 0.434E+02 0.631E+02 0.285E+02 -.383E+01 -.488E+01 -.537E+01 0.535E-03 -.138E-03 -.955E-03 -.209E+01 0.802E+02 -.377E+01 0.274E+01 -.879E+02 0.325E+01 -.667E+00 0.765E+01 0.506E+00 0.182E-03 0.225E-03 0.548E-03 0.209E+01 0.802E+02 0.377E+01 -.274E+01 -.879E+02 -.325E+01 0.667E+00 0.765E+01 -.506E+00 -.182E-03 0.225E-03 -.548E-03 0.209E+01 -.802E+02 0.377E+01 -.274E+01 0.879E+02 -.325E+01 0.667E+00 -.765E+01 -.506E+00 -.182E-03 -.225E-03 -.548E-03 -.209E+01 -.802E+02 -.377E+01 0.274E+01 0.879E+02 0.325E+01 -.667E+00 -.765E+01 0.506E+00 0.182E-03 -.225E-03 0.548E-03 0.446E+02 -.103E+02 0.216E+02 -.513E+02 0.120E+02 -.255E+02 0.666E+01 -.174E+01 0.387E+01 0.173E-03 0.190E-03 0.665E-03 -.446E+02 -.103E+02 -.216E+02 0.513E+02 0.120E+02 0.255E+02 -.666E+01 -.174E+01 -.387E+01 -.173E-03 0.190E-03 -.665E-03 -.446E+02 0.103E+02 -.216E+02 0.513E+02 -.120E+02 0.255E+02 -.666E+01 0.174E+01 -.387E+01 -.173E-03 -.190E-03 -.665E-03 0.446E+02 0.103E+02 0.216E+02 -.513E+02 -.120E+02 -.255E+02 0.666E+01 0.174E+01 0.387E+01 0.173E-03 -.190E-03 0.665E-03 -.591E+02 0.365E-05 0.161E+02 0.661E+02 -.749E-12 -.186E+02 -.701E+01 0.169E-20 0.246E+01 -.985E-03 -.290E-07 -.358E-03 0.591E+02 -.365E-05 -.161E+02 -.661E+02 0.330E-12 0.186E+02 0.701E+01 -.169E-20 -.246E+01 0.985E-03 0.290E-07 0.358E-03 0.131E+02 0.107E-05 -.795E+02 -.136E+02 -.622E-12 0.876E+02 0.416E+00 0.424E-21 -.810E+01 0.447E-04 -.254E-07 -.421E-03 -.131E+02 -.107E-05 0.795E+02 0.136E+02 0.477E-12 -.876E+02 -.416E+00 -.424E-21 0.810E+01 -.447E-04 0.254E-07 0.421E-03 ----------------------------------------------------------------------------------------------- -.149E-09 0.160E-10 -.356E-10 0.338E-13 -.687E-13 -.824E-12 -.222E-13 0.799E-14 -.195E-13 0.740E-11 -.125E-10 0.261E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37372 0.00000 3.88475 -0.003355 0.000000 0.008008 5.49757 0.00000 5.45092 0.003355 0.000000 -0.008008 2.97818 0.00000 8.79290 -0.003729 0.000000 0.005907 15.89311 0.00000 0.54278 0.003729 0.000000 -0.005907 22.86116 4.94908 7.82509 -0.004336 -0.004506 -0.003699 15.74164 4.94908 1.41009 0.004336 -0.004506 0.003699 5.87588 3.05054 1.46034 0.004336 0.004506 0.003699 12.99541 3.05054 7.87534 -0.004336 0.004506 -0.003699 9.43565 0.00000 4.66784 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50277 3.99981 4.69296 -0.000000 0.000000 0.000000 14.36852 3.99981 4.64271 -0.000000 0.000000 0.000000 19.55063 4.00395 2.20727 0.004573 0.009038 -0.000823 19.05217 4.00395 7.02791 -0.004573 0.009038 0.000823 9.18641 3.99568 7.07816 -0.004573 -0.009038 0.000823 9.68488 3.99568 2.25752 0.004573 -0.009038 -0.000823 21.18765 5.28402 4.77079 -0.038223 -0.032499 0.006496 17.41515 5.28402 4.46439 0.038223 -0.032499 -0.006496 7.54940 2.71561 4.51464 0.038223 0.032499 -0.006496 11.32189 2.71561 4.82104 -0.038223 0.032499 0.006496 16.93742 2.72868 9.22988 0.032644 -0.000428 -0.010714 21.66538 2.72868 0.00530 -0.032644 -0.000428 0.010714 11.79962 5.27095 0.05554 -0.032644 0.000428 0.010714 7.07167 5.27095 9.28013 0.032644 0.000428 -0.010714 3.84528 0.00000 2.57476 -0.002755 0.000000 0.006357 15.02601 0.00000 6.76092 0.002755 0.000000 -0.006357 2.23217 0.00000 5.75573 -0.008417 0.000000 0.005964 16.63913 0.00000 3.57995 0.008417 0.000000 -0.005964 23.22790 6.21545 1.15569 0.005467 0.006875 0.006122 15.37490 6.21545 8.07949 -0.005467 0.006875 -0.006122 5.50915 1.78418 8.12973 -0.005467 -0.006875 -0.006122 13.36214 1.78418 1.20594 0.005467 -0.006875 0.006122 20.33157 3.84953 8.58679 0.016836 0.003918 -0.009144 18.27122 3.84953 0.64839 -0.016836 0.003918 0.009144 8.40547 4.15010 0.69864 -0.016836 -0.003918 0.009144 10.46582 4.15010 8.63704 0.016836 -0.003918 -0.009144 20.77209 4.15696 3.90310 -0.002919 -0.001415 -0.015646 17.83071 4.15696 5.33208 0.002919 -0.001415 0.015646 7.96496 3.84266 5.38233 0.002919 0.001415 0.015646 10.90634 3.84266 3.95335 -0.002919 0.001415 -0.015646 20.60953 5.12283 6.11747 0.014846 0.023515 -0.010205 17.99327 5.12283 3.11771 -0.014846 0.023515 0.010205 8.12751 2.87680 3.16796 -0.014846 -0.023515 0.010205 10.74378 2.87680 6.16772 0.014846 -0.023515 -0.010205 20.74234 6.58179 4.15521 0.045451 -0.019713 0.011132 17.86045 6.58179 5.07998 -0.045451 -0.019713 -0.011132 7.99470 1.41784 5.13022 -0.045451 0.019713 -0.011132 10.87659 1.41784 4.20545 0.045451 0.019713 0.011132 20.28978 1.43603 8.87208 0.012846 -0.009843 -0.012771 18.31302 1.43603 0.36310 -0.012846 -0.009843 0.012771 8.44727 6.56360 0.41335 -0.012846 0.009843 0.012771 10.42402 6.56360 8.92232 0.012846 0.009843 -0.012771 21.13483 2.92900 1.38856 0.010291 -0.002035 0.023856 17.46797 2.92900 7.84662 -0.010291 -0.002035 -0.023856 7.60221 5.07063 7.89687 -0.010291 0.002035 -0.023856 11.26908 5.07063 1.43881 0.010291 0.002035 0.023856 22.67406 5.35251 4.86898 -0.012092 0.032937 -0.002703 15.92873 5.35251 4.36620 0.012092 0.032937 0.002703 6.06298 2.64712 4.41645 0.012092 -0.032937 0.002703 12.80831 2.64712 4.91923 -0.012092 -0.032937 -0.002703 3.40480 2.68578 0.12201 -0.016083 -0.000070 -0.010781 15.46650 2.68578 9.21366 0.016083 -0.000070 0.010781 25.33225 5.31385 9.16342 0.016083 0.000070 0.010781 13.27055 5.31385 0.07177 -0.016083 0.000070 -0.010781 0.68900 0.00000 1.96543 -0.008841 0.000000 0.002842 18.18229 0.00000 7.37025 0.008841 0.000000 -0.002842 9.97202 0.00000 6.62346 -0.002081 0.000000 0.006562 8.89927 0.00000 2.71221 0.002081 0.000000 -0.006562 3.60950 2.74693 6.08280 0.010985 0.007195 0.010080 15.26179 2.74693 3.25288 -0.010985 0.007195 -0.010080 25.12754 5.25270 3.20263 -0.010985 -0.007195 -0.010080 13.47526 5.25270 6.03255 0.010985 -0.007195 0.010080 20.25444 5.82092 1.52673 0.000653 0.013468 0.001684 18.34836 5.82092 7.70845 -0.000653 0.013468 -0.001684 8.48260 2.17871 7.75870 -0.000653 -0.013468 -0.001684 10.38869 2.17871 1.57698 0.000653 -0.013468 0.001684 19.74908 2.27374 6.11507 0.013978 -0.015520 -0.005653 18.85371 2.27374 3.12011 -0.013978 -0.015520 0.005653 8.98796 5.72588 3.17035 -0.013978 0.015520 0.005653 9.88333 5.72588 6.16532 0.013978 0.015520 -0.005653 3.59041 2.98851 3.17453 0.005962 -0.012846 -0.001238 15.28088 2.98851 6.16115 -0.005962 -0.012846 0.001238 25.14664 5.01111 6.11090 -0.005962 0.012846 0.001238 13.45616 5.01111 3.12428 0.005962 0.012846 -0.001238 12.25339 0.00000 7.86957 0.012101 0.000000 0.010500 6.61790 0.00000 1.46611 -0.012101 0.000000 -0.010500 1.65204 0.00000 2.16519 0.003442 0.000000 0.000647 17.21925 0.00000 7.17049 -0.003442 0.000000 -0.000647 0.23476 0.00000 2.82399 -0.014966 0.000000 0.005740 18.63653 0.00000 6.51169 0.014966 0.000000 -0.005740 10.89366 0.00000 7.01157 -0.008025 0.000000 0.003340 7.97763 0.00000 2.32411 0.008025 0.000000 -0.003340 9.38502 0.00000 7.39813 0.013840 0.000000 -0.001523 9.48627 0.00000 1.93755 -0.013840 0.000000 0.001523 4.23785 2.44580 6.80880 0.002407 0.003001 0.011191 14.63344 2.44580 2.52688 -0.002407 0.003001 -0.011191 24.49919 5.55382 2.47663 -0.002407 -0.003001 -0.011191 14.10360 5.55382 6.75855 0.002407 -0.003001 0.011191 3.08209 1.93907 5.85233 -0.008408 -0.007824 -0.007759 15.78921 1.93907 3.48334 0.008408 -0.007824 0.007759 25.65496 6.06056 3.43310 0.008408 0.007824 0.007759 12.94784 6.06056 5.80209 -0.008408 0.007824 -0.007759 21.14203 5.77947 1.09305 0.004536 -0.011238 -0.011158 17.46077 5.77947 8.14214 -0.004536 -0.011238 0.011158 7.59501 2.22015 8.19238 -0.004536 0.011238 0.011158 11.27628 2.22015 1.14329 0.004536 0.011238 -0.011158 20.44615 6.27082 2.38593 -0.008120 -0.004965 0.005883 18.15665 6.27082 6.84925 0.008120 -0.004965 -0.005883 8.29090 1.72880 6.89950 0.008120 0.004965 -0.005883 10.58039 1.72880 2.43618 -0.008120 0.004965 0.005883 20.31959 2.37932 5.32885 -0.012006 0.014401 -0.007169 18.28320 2.37932 3.90633 0.012006 0.014401 0.007169 8.41745 5.62031 3.95658 0.012006 -0.014401 0.007169 10.45384 5.62031 5.37910 -0.012006 -0.014401 -0.007169 20.22762 1.69149 6.74269 0.006301 0.002933 -0.017515 18.37517 1.69149 2.49249 -0.006301 0.002933 0.017515 8.50942 6.30814 2.54274 -0.006301 -0.002933 0.017515 10.36187 6.30814 6.79294 0.006301 -0.002933 -0.017515 3.66869 2.00433 3.10360 0.010658 -0.006787 0.005028 15.20260 2.00433 6.23208 -0.010658 -0.006787 -0.005028 25.06835 5.99530 6.18183 -0.010658 0.006787 -0.005028 13.53444 5.99530 3.05335 0.010658 0.006787 0.005028 22.48613 3.19358 2.58709 -0.018828 0.016289 -0.006712 16.11667 3.19358 6.64809 0.018828 0.016289 0.006712 6.25092 4.80605 6.69834 0.018828 -0.016289 0.006712 12.62037 4.80605 2.63734 -0.018828 -0.016289 -0.006712 13.20067 0.00000 7.56893 0.000467 0.000000 -0.002759 5.67062 0.00000 1.76675 -0.000467 0.000000 0.002759 12.23082 0.00000 8.85097 -0.003798 0.000000 0.003228 6.64048 0.00000 0.48470 0.003798 0.000000 -0.003228 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2318886903 eV energy without entropy= -689.2318886903 energy(sigma->0) = -689.23188869 d Force = 0.8178349E-03[ 0.709E-03, 0.927E-03] d Energy = 0.8821266E-03-0.643E-04 d Force =-0.1031161E+01[-0.103E+01,-0.103E+01] d Ewald =-0.1342088E+01 0.311E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000882 1 .order -0.000848 -0.000956 -0.000739 (g-gl).g = 0.418E-02 g.g = 0.377E-02 gl.gl = 0.571E-02 g(Force) = 0.367E-02 g(Stress)= 0.104E-03 ortho = 0.718E-03 gamma = 0.73278 trial = 0.22229 opt step = 0.88918 (harmonic = 0.98080) maximal distance =0.01386586 next E = -689.233116 (d E = -0.00211) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1075984E-02 (-0.2020362E+00) number of electron 559.9999977 magnetization augmentation part 35.1179055 magnetization free energy = -0.676539574565E+03 energy without entropy= -0.676539574565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3928727E-02 (-0.4329187E-02) number of electron 559.9999977 magnetization augmentation part 35.1141504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8491 0.8491 free energy = -0.676543503293E+03 energy without entropy= -0.676543503293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1288357E-03 (-0.8291106E-04) number of electron 559.9999977 magnetization augmentation part 35.1137397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5360 0.9974 2.0746 free energy = -0.676543374457E+03 energy without entropy= -0.676543374457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1366200E-04 (-0.7305387E-04) number of electron 559.9999977 magnetization augmentation part 35.1145160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3548 2.2934 0.9694 0.8016 free energy = -0.676543388119E+03 energy without entropy= -0.676543388119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2568289E-05 (-0.1280242E-04) number of electron 559.9999977 magnetization augmentation part 35.1144336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3302 2.5241 1.0045 1.0045 0.7878 free energy = -0.676543390687E+03 energy without entropy= -0.676543390687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) : 0.2579873E-05 (-0.2962435E-05) number of electron 559.9999977 magnetization augmentation part 35.1144336 magnetization free energy = -0.676543388108E+03 energy without entropy= -0.676543388108E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2913 2 -35.2913 3 -34.8894 4 -34.8894 5 -34.8046 6 -34.8046 7 -34.8046 8 -34.8046 9 -38.8987 10 -38.9095 11 -38.8461 12 -38.8461 13 -38.8296 14 -38.8296 15 -38.8296 16 -38.8296 17 -95.0394 18 -95.0394 19 -95.0394 20 -95.0394 21 -94.6618 22 -94.6618 23 -94.6618 24 -94.6618 25 -93.7665 26 -93.7665 27 -93.2489 28 -93.2489 29 -93.1045 30 -93.1045 31 -93.1045 32 -93.1045 33 -74.2548 34 -74.2548 35 -74.2548 36 -74.2548 37 -74.5641 38 -74.5641 39 -74.5641 40 -74.5641 41 -74.5063 42 -74.5063 43 -74.5063 44 -74.5063 45 -74.7178 46 -74.7178 47 -74.7178 48 -74.7178 49 -74.3552 50 -74.3552 51 -74.3552 52 -74.3552 53 -74.3409 54 -74.3409 55 -74.3409 56 -74.3409 57 -74.6242 58 -74.6242 59 -74.6242 60 -74.6242 61 -74.0037 62 -74.0037 63 -74.0037 64 -74.0037 65 -75.0145 66 -75.0145 67 -74.6946 68 -74.6946 69 -74.9566 70 -74.9566 71 -74.9566 72 -74.9566 73 -74.6798 74 -74.6798 75 -74.6798 76 -74.6798 77 -75.2878 78 -75.2878 79 -75.2878 80 -75.2878 81 -74.9389 82 -74.9389 83 -74.9389 84 -74.9389 85 -74.9598 86 -74.9598 87 -38.5090 88 -38.5090 89 -38.9348 90 -38.9348 91 -37.8295 92 -37.8295 93 -38.7682 94 -38.7682 95 -38.0975 96 -38.0975 97 -38.0975 98 -38.0975 99 -38.4298 100 -38.4298 101 -38.4298 102 -38.4298 103 -38.0625 104 -38.0625 105 -38.0625 106 -38.0625 107 -38.3081 108 -38.3081 109 -38.3081 110 -38.3081 111 -38.9368 112 -38.9368 113 -38.9368 114 -38.9368 115 -38.8230 116 -38.8230 117 -38.8230 118 -38.8230 119 -38.4353 120 -38.4353 121 -38.4353 122 -38.4353 123 -38.2258 124 -38.2257 125 -38.2258 126 -38.2257 127 -38.4368 128 -38.4368 129 -38.6067 130 -38.6067 E-fermi : -0.0487 XC(G=0): -8.6637 alpha+bet : -7.9128 Fermi energy: -0.0487166733 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0150 2.00000 2 -28.0150 2.00000 3 -27.6333 2.00000 4 -27.6332 2.00000 5 -27.5431 2.00000 6 -27.5431 2.00000 7 -27.5367 2.00000 8 -27.5366 2.00000 9 -23.4825 2.00000 10 -23.4729 2.00000 11 -23.4124 2.00000 12 -23.4092 2.00000 13 -23.1063 2.00000 14 -23.1009 2.00000 15 -23.0479 2.00000 16 -23.0431 2.00000 17 -20.0400 2.00000 18 -20.0153 2.00000 19 -19.9553 2.00000 20 -19.9252 2.00000 21 -19.7963 2.00000 22 -19.7758 2.00000 23 -19.7460 2.00000 24 -19.7434 2.00000 25 -19.6833 2.00000 26 -19.6583 2.00000 27 -19.6334 2.00000 28 -19.6316 2.00000 29 -19.5776 2.00000 30 -19.5737 2.00000 31 -19.5505 2.00000 32 -19.5365 2.00000 33 -19.5343 2.00000 34 -19.5109 2.00000 35 -19.4982 2.00000 36 -19.4919 2.00000 37 -19.3168 2.00000 38 -19.2890 2.00000 39 -19.2412 2.00000 40 -19.2405 2.00000 41 -19.2279 2.00000 42 -19.2215 2.00000 43 -19.1932 2.00000 44 -19.1889 2.00000 45 -19.1864 2.00000 46 -19.1807 2.00000 47 -19.1298 2.00000 48 -19.1177 2.00000 49 -19.0946 2.00000 50 -19.0643 2.00000 51 -18.9452 2.00000 52 -18.9053 2.00000 53 -18.9050 2.00000 54 -18.8965 2.00000 55 -18.8667 2.00000 56 -18.8484 2.00000 57 -18.8455 2.00000 58 -18.8433 2.00000 59 -18.7986 2.00000 60 -18.7802 2.00000 61 -18.7440 2.00000 62 -18.7219 2.00000 63 -13.4431 2.00000 64 -13.4417 2.00000 65 -12.8876 2.00000 66 -12.8812 2.00000 67 -12.8422 2.00000 68 -12.8384 2.00000 69 -12.7433 2.00000 70 -12.7408 2.00000 71 -11.5271 2.00000 72 -11.5269 2.00000 73 -11.5200 2.00000 74 -11.5177 2.00000 75 -11.4877 2.00000 76 -11.4876 2.00000 77 -11.1755 2.00000 78 -11.1700 2.00000 79 -11.1483 2.00000 80 -11.1442 2.00000 81 -11.1425 2.00000 82 -11.1381 2.00000 83 -11.1198 2.00000 84 -11.1181 2.00000 85 -11.0923 2.00000 86 -11.0893 2.00000 87 -11.0648 2.00000 88 -11.0604 2.00000 89 -11.0403 2.00000 90 -11.0360 2.00000 91 -11.0342 2.00000 92 -11.0340 2.00000 93 -11.0244 2.00000 94 -11.0225 2.00000 95 -9.5086 2.00000 96 -9.3288 2.00000 97 -9.2955 2.00000 98 -9.1208 2.00000 99 -9.0328 2.00000 100 -8.7931 2.00000 101 -8.7871 2.00000 102 -8.6444 2.00000 103 -8.1059 2.00000 104 -7.9653 2.00000 105 -7.8409 2.00000 106 -7.7151 2.00000 107 -7.6855 2.00000 108 -7.6762 2.00000 109 -7.6699 2.00000 110 -7.6364 2.00000 111 -7.5952 2.00000 112 -7.5181 2.00000 113 -7.4781 2.00000 114 -7.4727 2.00000 115 -7.4466 2.00000 116 -7.4204 2.00000 117 -7.4146 2.00000 118 -7.3487 2.00000 119 -7.3460 2.00000 120 -7.3050 2.00000 121 -7.2463 2.00000 122 -7.1904 2.00000 123 -7.1548 2.00000 124 -7.0698 2.00000 125 -7.0309 2.00000 126 -6.9705 2.00000 127 -6.9582 2.00000 128 -6.8476 2.00000 129 -6.7973 2.00000 130 -6.7342 2.00000 131 -6.6574 2.00000 132 -6.6507 2.00000 133 -6.6438 2.00000 134 -6.5979 2.00000 135 -6.5640 2.00000 136 -6.5327 2.00000 137 -6.3814 2.00000 138 -6.3711 2.00000 139 -6.3157 2.00000 140 -6.2399 2.00000 141 -6.2152 2.00000 142 -6.1778 2.00000 143 -6.0950 2.00000 144 -6.0847 2.00000 145 -5.9267 2.00000 146 -5.9256 2.00000 147 -5.7408 2.00000 148 -5.6978 2.00000 149 -5.3710 2.00000 150 -5.3348 2.00000 151 -5.1887 2.00000 152 -5.1656 2.00000 153 -4.9622 2.00000 154 -4.8821 2.00000 155 -4.8768 2.00000 156 -4.8414 2.00000 157 -4.7739 2.00000 158 -4.7115 2.00000 159 -4.6843 2.00000 160 -4.6046 2.00000 161 -4.6034 2.00000 162 -4.5753 2.00000 163 -4.4573 2.00000 164 -4.4565 2.00000 165 -4.3445 2.00000 166 -4.3150 2.00000 167 -4.1507 2.00000 168 -4.1356 2.00000 169 -3.8426 2.00000 170 -3.7582 2.00000 171 -3.7430 2.00000 172 -3.7225 2.00000 173 -3.6619 2.00000 174 -3.6202 2.00000 175 -3.5472 2.00000 176 -3.4950 2.00000 177 -3.4907 2.00000 178 -3.4517 2.00000 179 -3.4293 2.00000 180 -3.3659 2.00000 181 -3.2752 2.00000 182 -3.2700 2.00000 183 -3.2317 2.00000 184 -3.2250 2.00000 185 -3.2208 2.00000 186 -3.1972 2.00000 187 -3.1818 2.00000 188 -3.1535 2.00000 189 -3.1246 2.00000 190 -3.0989 2.00000 191 -3.0770 2.00000 192 -2.9989 2.00000 193 -2.9850 2.00000 194 -2.9801 2.00000 195 -2.9054 2.00000 196 -2.8644 2.00000 197 -2.8335 2.00000 198 -2.8219 2.00000 199 -2.8143 2.00000 200 -2.7535 2.00000 201 -2.7400 2.00000 202 -2.6995 2.00000 203 -2.5758 2.00000 204 -2.5560 2.00000 205 -2.5490 2.00000 206 -2.5140 2.00000 207 -2.5091 2.00000 208 -2.4954 2.00000 209 -2.3962 2.00000 210 -2.3718 2.00000 211 -2.3335 2.00000 212 -2.3156 2.00000 213 -2.2731 2.00000 214 -2.2439 2.00000 215 -2.2429 2.00000 216 -2.2380 2.00000 217 -2.1572 2.00000 218 -2.1325 2.00000 219 -2.0786 2.00000 220 -2.0276 2.00000 221 -1.9592 2.00000 222 -1.9557 2.00000 223 -1.9056 2.00000 224 -1.7801 2.00000 225 -1.7769 2.00000 226 -1.7545 2.00000 227 -1.7397 2.00000 228 -1.7130 2.00000 229 -1.6008 2.00000 230 -1.5897 2.00000 231 -1.5616 2.00000 232 -1.5487 2.00000 233 -1.5144 2.00000 234 -1.5054 2.00000 235 -1.4120 2.00000 236 -1.3940 2.00000 237 -1.3541 2.00000 238 -1.2845 2.00000 239 -1.2742 2.00000 240 -1.2451 2.00000 241 -1.2267 2.00000 242 -1.2124 2.00000 243 -1.2097 2.00000 244 -1.2042 2.00000 245 -1.1593 2.00000 246 -1.1134 2.00000 247 -1.1119 2.00000 248 -1.0874 2.00000 249 -1.0754 2.00000 250 -1.0607 2.00000 251 -1.0557 2.00000 252 -0.9898 2.00000 253 -0.9889 2.00000 254 -0.9670 2.00000 255 -0.9424 2.00000 256 -0.9353 2.00000 257 -0.9238 2.00000 258 -0.8937 2.00000 259 -0.8792 2.00000 260 -0.8703 2.00000 261 -0.8604 2.00000 262 -0.8545 2.00000 263 -0.8500 2.00000 264 -0.8274 2.00000 265 -0.8222 2.00000 266 -0.8080 2.00000 267 -0.7545 2.00000 268 -0.7208 2.00000 269 -0.7168 2.00000 270 -0.6965 2.00000 271 -0.6618 2.00000 272 -0.6603 2.00000 273 -0.6475 2.00000 274 -0.6400 2.00000 275 -0.5683 2.00000 276 -0.5509 2.00000 277 -0.5265 2.00000 278 -0.5191 2.00000 279 -0.3715 2.00000 280 -0.3515 2.00000 281 4.6476 0.00000 282 5.7757 0.00000 283 5.9902 0.00000 284 6.2831 0.00000 285 6.3848 0.00000 286 6.5890 0.00000 287 6.6142 0.00000 288 6.7103 0.00000 289 6.8816 0.00000 290 6.9194 0.00000 291 7.0907 0.00000 292 7.1435 0.00000 293 7.1510 0.00000 294 7.2155 0.00000 295 7.3131 0.00000 296 7.3164 0.00000 297 7.3801 0.00000 298 7.3839 0.00000 299 7.6416 0.00000 300 7.6695 0.00000 301 7.6777 0.00000 302 7.6999 0.00000 303 7.7631 0.00000 304 7.7822 0.00000 305 7.7837 0.00000 306 7.8156 0.00000 307 7.8291 0.00000 308 7.8896 0.00000 309 7.9309 0.00000 310 7.9821 0.00000 311 8.0058 0.00000 312 8.0067 0.00000 313 8.0164 0.00000 314 8.0698 0.00000 315 8.1319 0.00000 316 8.1355 0.00000 317 8.1463 0.00000 318 8.1604 0.00000 319 8.2216 0.00000 320 8.2513 0.00000 321 8.2782 0.00000 322 8.2870 0.00000 323 8.3343 0.00000 324 8.4149 0.00000 325 8.4209 0.00000 326 8.4284 0.00000 327 8.4546 0.00000 328 8.4844 0.00000 329 8.5244 0.00000 330 8.5983 0.00000 331 8.6529 0.00000 332 8.6740 0.00000 333 8.6751 0.00000 334 8.6892 0.00000 335 8.7480 0.00000 336 8.7735 0.00000 337 8.7981 0.00000 338 8.8108 0.00000 339 8.9230 0.00000 340 8.9413 0.00000 341 8.9557 0.00000 342 8.9688 0.00000 343 8.9759 0.00000 344 9.0040 0.00000 345 9.0428 0.00000 346 9.0822 0.00000 347 9.1227 0.00000 348 9.1662 0.00000 349 9.1707 0.00000 350 9.1893 0.00000 351 9.2334 0.00000 352 9.2692 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0150 2.00000 2 -28.0150 2.00000 3 -27.6333 2.00000 4 -27.6333 2.00000 5 -27.5431 2.00000 6 -27.5431 2.00000 7 -27.5367 2.00000 8 -27.5367 2.00000 9 -23.4818 2.00000 10 -23.4738 2.00000 11 -23.4133 2.00000 12 -23.4084 2.00000 13 -23.1069 2.00000 14 -23.1004 2.00000 15 -23.0473 2.00000 16 -23.0437 2.00000 17 -20.0396 2.00000 18 -20.0158 2.00000 19 -19.9548 2.00000 20 -19.9260 2.00000 21 -19.7943 2.00000 22 -19.7753 2.00000 23 -19.7466 2.00000 24 -19.7450 2.00000 25 -19.6833 2.00000 26 -19.6558 2.00000 27 -19.6343 2.00000 28 -19.6339 2.00000 29 -19.5760 2.00000 30 -19.5750 2.00000 31 -19.5549 2.00000 32 -19.5378 2.00000 33 -19.5286 2.00000 34 -19.5069 2.00000 35 -19.5032 2.00000 36 -19.4906 2.00000 37 -19.3140 2.00000 38 -19.2913 2.00000 39 -19.2448 2.00000 40 -19.2368 2.00000 41 -19.2292 2.00000 42 -19.2234 2.00000 43 -19.1937 2.00000 44 -19.1900 2.00000 45 -19.1845 2.00000 46 -19.1799 2.00000 47 -19.1238 2.00000 48 -19.1228 2.00000 49 -19.0888 2.00000 50 -19.0694 2.00000 51 -18.9449 2.00000 52 -18.9061 2.00000 53 -18.9050 2.00000 54 -18.8967 2.00000 55 -18.8672 2.00000 56 -18.8476 2.00000 57 -18.8447 2.00000 58 -18.8435 2.00000 59 -18.7986 2.00000 60 -18.7802 2.00000 61 -18.7441 2.00000 62 -18.7220 2.00000 63 -13.4424 2.00000 64 -13.4423 2.00000 65 -12.8849 2.00000 66 -12.8841 2.00000 67 -12.8406 2.00000 68 -12.8400 2.00000 69 -12.7421 2.00000 70 -12.7416 2.00000 71 -11.5273 2.00000 72 -11.5269 2.00000 73 -11.5193 2.00000 74 -11.5184 2.00000 75 -11.4877 2.00000 76 -11.4876 2.00000 77 -11.1731 2.00000 78 -11.1730 2.00000 79 -11.1487 2.00000 80 -11.1486 2.00000 81 -11.1367 2.00000 82 -11.1366 2.00000 83 -11.1206 2.00000 84 -11.1201 2.00000 85 -11.0904 2.00000 86 -11.0904 2.00000 87 -11.0625 2.00000 88 -11.0625 2.00000 89 -11.0387 2.00000 90 -11.0383 2.00000 91 -11.0343 2.00000 92 -11.0341 2.00000 93 -11.0234 2.00000 94 -11.0233 2.00000 95 -9.5008 2.00000 96 -9.3453 2.00000 97 -9.2850 2.00000 98 -9.1447 2.00000 99 -8.9854 2.00000 100 -8.8425 2.00000 101 -8.7652 2.00000 102 -8.6438 2.00000 103 -8.0911 2.00000 104 -7.9898 2.00000 105 -7.8434 2.00000 106 -7.7053 2.00000 107 -7.6889 2.00000 108 -7.6750 2.00000 109 -7.6556 2.00000 110 -7.6499 2.00000 111 -7.5623 2.00000 112 -7.5542 2.00000 113 -7.4830 2.00000 114 -7.4537 2.00000 115 -7.4444 2.00000 116 -7.4185 2.00000 117 -7.3768 2.00000 118 -7.3684 2.00000 119 -7.3355 2.00000 120 -7.3276 2.00000 121 -7.2358 2.00000 122 -7.1711 2.00000 123 -7.1621 2.00000 124 -7.0929 2.00000 125 -7.0195 2.00000 126 -6.9838 2.00000 127 -6.9702 2.00000 128 -6.9293 2.00000 129 -6.7490 2.00000 130 -6.7127 2.00000 131 -6.6736 2.00000 132 -6.6493 2.00000 133 -6.6178 2.00000 134 -6.5702 2.00000 135 -6.5672 2.00000 136 -6.5308 2.00000 137 -6.4228 2.00000 138 -6.3478 2.00000 139 -6.3251 2.00000 140 -6.2322 2.00000 141 -6.2261 2.00000 142 -6.1792 2.00000 143 -6.0896 2.00000 144 -6.0872 2.00000 145 -5.9350 2.00000 146 -5.9159 2.00000 147 -5.7313 2.00000 148 -5.7071 2.00000 149 -5.3611 2.00000 150 -5.3416 2.00000 151 -5.2111 2.00000 152 -5.1620 2.00000 153 -4.9312 2.00000 154 -4.9151 2.00000 155 -4.8438 2.00000 156 -4.8162 2.00000 157 -4.7633 2.00000 158 -4.7479 2.00000 159 -4.6392 2.00000 160 -4.6344 2.00000 161 -4.6000 2.00000 162 -4.5980 2.00000 163 -4.4576 2.00000 164 -4.4483 2.00000 165 -4.3414 2.00000 166 -4.3372 2.00000 167 -4.1594 2.00000 168 -4.1305 2.00000 169 -3.8539 2.00000 170 -3.7717 2.00000 171 -3.7245 2.00000 172 -3.7173 2.00000 173 -3.6522 2.00000 174 -3.6288 2.00000 175 -3.5629 2.00000 176 -3.5270 2.00000 177 -3.4638 2.00000 178 -3.4601 2.00000 179 -3.4217 2.00000 180 -3.3840 2.00000 181 -3.2776 2.00000 182 -3.2396 2.00000 183 -3.2336 2.00000 184 -3.2165 2.00000 185 -3.2039 2.00000 186 -3.1818 2.00000 187 -3.1719 2.00000 188 -3.1642 2.00000 189 -3.1400 2.00000 190 -3.0956 2.00000 191 -3.0763 2.00000 192 -2.9992 2.00000 193 -2.9908 2.00000 194 -2.9615 2.00000 195 -2.9276 2.00000 196 -2.8800 2.00000 197 -2.8712 2.00000 198 -2.8164 2.00000 199 -2.7861 2.00000 200 -2.7337 2.00000 201 -2.7216 2.00000 202 -2.7077 2.00000 203 -2.5624 2.00000 204 -2.5519 2.00000 205 -2.5364 2.00000 206 -2.5239 2.00000 207 -2.5147 2.00000 208 -2.5011 2.00000 209 -2.4073 2.00000 210 -2.3681 2.00000 211 -2.3209 2.00000 212 -2.3198 2.00000 213 -2.2766 2.00000 214 -2.2617 2.00000 215 -2.2215 2.00000 216 -2.2201 2.00000 217 -2.1549 2.00000 218 -2.1381 2.00000 219 -2.1243 2.00000 220 -2.0116 2.00000 221 -1.9633 2.00000 222 -1.9552 2.00000 223 -1.8944 2.00000 224 -1.7904 2.00000 225 -1.7853 2.00000 226 -1.7425 2.00000 227 -1.7382 2.00000 228 -1.7267 2.00000 229 -1.5977 2.00000 230 -1.5949 2.00000 231 -1.5467 2.00000 232 -1.5421 2.00000 233 -1.5256 2.00000 234 -1.4741 2.00000 235 -1.4182 2.00000 236 -1.4045 2.00000 237 -1.3511 2.00000 238 -1.2913 2.00000 239 -1.2824 2.00000 240 -1.2370 2.00000 241 -1.2350 2.00000 242 -1.2144 2.00000 243 -1.1996 2.00000 244 -1.1870 2.00000 245 -1.1598 2.00000 246 -1.1305 2.00000 247 -1.1102 2.00000 248 -1.0995 2.00000 249 -1.0744 2.00000 250 -1.0491 2.00000 251 -1.0345 2.00000 252 -1.0247 2.00000 253 -0.9957 2.00000 254 -0.9696 2.00000 255 -0.9507 2.00000 256 -0.9282 2.00000 257 -0.9240 2.00000 258 -0.9073 2.00000 259 -0.9024 2.00000 260 -0.8740 2.00000 261 -0.8726 2.00000 262 -0.8291 2.00000 263 -0.8194 2.00000 264 -0.8073 2.00000 265 -0.7953 2.00000 266 -0.7862 2.00000 267 -0.7741 2.00000 268 -0.7306 2.00000 269 -0.7170 2.00000 270 -0.7139 2.00000 271 -0.6746 2.00000 272 -0.6557 2.00000 273 -0.6510 2.00000 274 -0.6459 2.00000 275 -0.5710 2.00000 276 -0.5596 2.00000 277 -0.5546 2.00000 278 -0.4605 2.00000 279 -0.3810 2.00000 280 -0.3663 2.00000 281 4.9948 0.00000 282 5.1733 0.00000 283 6.1007 0.00000 284 6.1703 0.00000 285 6.4131 0.00000 286 6.5792 0.00000 287 6.6293 0.00000 288 6.7894 0.00000 289 6.9415 0.00000 290 7.0609 0.00000 291 7.1046 0.00000 292 7.1930 0.00000 293 7.2690 0.00000 294 7.2769 0.00000 295 7.3194 0.00000 296 7.3670 0.00000 297 7.3861 0.00000 298 7.4838 0.00000 299 7.5619 0.00000 300 7.5677 0.00000 301 7.6187 0.00000 302 7.6504 0.00000 303 7.7105 0.00000 304 7.7498 0.00000 305 7.7736 0.00000 306 7.8107 0.00000 307 7.8849 0.00000 308 7.9083 0.00000 309 7.9084 0.00000 310 7.9402 0.00000 311 7.9799 0.00000 312 7.9946 0.00000 313 8.0210 0.00000 314 8.0419 0.00000 315 8.0897 0.00000 316 8.1050 0.00000 317 8.1359 0.00000 318 8.1754 0.00000 319 8.2190 0.00000 320 8.2507 0.00000 321 8.2952 0.00000 322 8.2957 0.00000 323 8.3414 0.00000 324 8.3965 0.00000 325 8.4376 0.00000 326 8.4459 0.00000 327 8.4701 0.00000 328 8.4748 0.00000 329 8.5237 0.00000 330 8.5346 0.00000 331 8.5875 0.00000 332 8.6244 0.00000 333 8.6554 0.00000 334 8.7305 0.00000 335 8.7328 0.00000 336 8.8085 0.00000 337 8.8128 0.00000 338 8.8418 0.00000 339 8.8784 0.00000 340 8.9464 0.00000 341 8.9562 0.00000 342 8.9662 0.00000 343 8.9728 0.00000 344 9.0098 0.00000 345 9.0363 0.00000 346 9.0424 0.00000 347 9.1367 0.00000 348 9.1690 0.00000 349 9.1995 0.00000 350 9.2109 0.00000 351 9.2313 0.00000 352 9.2763 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0150 2.00000 2 -28.0150 2.00000 3 -27.6333 2.00000 4 -27.6332 2.00000 5 -27.5431 2.00000 6 -27.5431 2.00000 7 -27.5367 2.00000 8 -27.5366 2.00000 9 -23.4810 2.00000 10 -23.4746 2.00000 11 -23.4142 2.00000 12 -23.4075 2.00000 13 -23.1074 2.00000 14 -23.0998 2.00000 15 -23.0468 2.00000 16 -23.0444 2.00000 17 -20.0404 2.00000 18 -20.0150 2.00000 19 -19.9550 2.00000 20 -19.9257 2.00000 21 -19.7924 2.00000 22 -19.7753 2.00000 23 -19.7482 2.00000 24 -19.7456 2.00000 25 -19.6836 2.00000 26 -19.6539 2.00000 27 -19.6363 2.00000 28 -19.6349 2.00000 29 -19.5767 2.00000 30 -19.5737 2.00000 31 -19.5586 2.00000 32 -19.5385 2.00000 33 -19.5218 2.00000 34 -19.5092 2.00000 35 -19.5049 2.00000 36 -19.4893 2.00000 37 -19.3100 2.00000 38 -19.2935 2.00000 39 -19.2504 2.00000 40 -19.2323 2.00000 41 -19.2314 2.00000 42 -19.2247 2.00000 43 -19.1958 2.00000 44 -19.1872 2.00000 45 -19.1823 2.00000 46 -19.1820 2.00000 47 -19.1269 2.00000 48 -19.1160 2.00000 49 -19.0848 2.00000 50 -19.0756 2.00000 51 -18.9451 2.00000 52 -18.9065 2.00000 53 -18.9042 2.00000 54 -18.8976 2.00000 55 -18.8678 2.00000 56 -18.8466 2.00000 57 -18.8441 2.00000 58 -18.8439 2.00000 59 -18.7986 2.00000 60 -18.7802 2.00000 61 -18.7443 2.00000 62 -18.7220 2.00000 63 -13.4432 2.00000 64 -13.4416 2.00000 65 -12.8874 2.00000 66 -12.8817 2.00000 67 -12.8415 2.00000 68 -12.8387 2.00000 69 -12.7436 2.00000 70 -12.7402 2.00000 71 -11.5277 2.00000 72 -11.5267 2.00000 73 -11.5191 2.00000 74 -11.5186 2.00000 75 -11.4878 2.00000 76 -11.4875 2.00000 77 -11.1752 2.00000 78 -11.1702 2.00000 79 -11.1478 2.00000 80 -11.1448 2.00000 81 -11.1434 2.00000 82 -11.1375 2.00000 83 -11.1207 2.00000 84 -11.1175 2.00000 85 -11.0919 2.00000 86 -11.0902 2.00000 87 -11.0650 2.00000 88 -11.0601 2.00000 89 -11.0408 2.00000 90 -11.0354 2.00000 91 -11.0350 2.00000 92 -11.0335 2.00000 93 -11.0244 2.00000 94 -11.0226 2.00000 95 -9.5070 2.00000 96 -9.3247 2.00000 97 -9.2881 2.00000 98 -9.1347 2.00000 99 -9.0044 2.00000 100 -8.8324 2.00000 101 -8.8228 2.00000 102 -8.5918 2.00000 103 -8.0972 2.00000 104 -7.9775 2.00000 105 -7.8486 2.00000 106 -7.7360 2.00000 107 -7.6853 2.00000 108 -7.6727 2.00000 109 -7.6555 2.00000 110 -7.6356 2.00000 111 -7.6150 2.00000 112 -7.4892 2.00000 113 -7.4759 2.00000 114 -7.4487 2.00000 115 -7.4347 2.00000 116 -7.4141 2.00000 117 -7.4061 2.00000 118 -7.3598 2.00000 119 -7.3279 2.00000 120 -7.3142 2.00000 121 -7.2339 2.00000 122 -7.2000 2.00000 123 -7.1981 2.00000 124 -7.0927 2.00000 125 -7.0253 2.00000 126 -6.9711 2.00000 127 -6.9434 2.00000 128 -6.8895 2.00000 129 -6.8269 2.00000 130 -6.7408 2.00000 131 -6.6387 2.00000 132 -6.6341 2.00000 133 -6.6196 2.00000 134 -6.5657 2.00000 135 -6.5472 2.00000 136 -6.5380 2.00000 137 -6.4103 2.00000 138 -6.3781 2.00000 139 -6.3224 2.00000 140 -6.2303 2.00000 141 -6.2232 2.00000 142 -6.1735 2.00000 143 -6.0988 2.00000 144 -6.0812 2.00000 145 -5.9454 2.00000 146 -5.9040 2.00000 147 -5.7221 2.00000 148 -5.7160 2.00000 149 -5.3915 2.00000 150 -5.2946 2.00000 151 -5.2324 2.00000 152 -5.1592 2.00000 153 -4.9614 2.00000 154 -4.9034 2.00000 155 -4.8140 2.00000 156 -4.8130 2.00000 157 -4.7761 2.00000 158 -4.6988 2.00000 159 -4.6834 2.00000 160 -4.6139 2.00000 161 -4.6099 2.00000 162 -4.5923 2.00000 163 -4.5276 2.00000 164 -4.3877 2.00000 165 -4.3538 2.00000 166 -4.3435 2.00000 167 -4.1646 2.00000 168 -4.1252 2.00000 169 -3.8694 2.00000 170 -3.7487 2.00000 171 -3.7434 2.00000 172 -3.7099 2.00000 173 -3.6569 2.00000 174 -3.6453 2.00000 175 -3.5309 2.00000 176 -3.5130 2.00000 177 -3.4916 2.00000 178 -3.4384 2.00000 179 -3.4140 2.00000 180 -3.4018 2.00000 181 -3.2948 2.00000 182 -3.2661 2.00000 183 -3.2403 2.00000 184 -3.2168 2.00000 185 -3.1934 2.00000 186 -3.1754 2.00000 187 -3.1683 2.00000 188 -3.1565 2.00000 189 -3.1066 2.00000 190 -3.0965 2.00000 191 -3.0849 2.00000 192 -3.0263 2.00000 193 -3.0065 2.00000 194 -2.9481 2.00000 195 -2.9082 2.00000 196 -2.8769 2.00000 197 -2.8486 2.00000 198 -2.8023 2.00000 199 -2.7919 2.00000 200 -2.7424 2.00000 201 -2.7230 2.00000 202 -2.6899 2.00000 203 -2.5784 2.00000 204 -2.5605 2.00000 205 -2.5440 2.00000 206 -2.5285 2.00000 207 -2.5078 2.00000 208 -2.4830 2.00000 209 -2.4189 2.00000 210 -2.3679 2.00000 211 -2.3380 2.00000 212 -2.2911 2.00000 213 -2.2830 2.00000 214 -2.2715 2.00000 215 -2.2140 2.00000 216 -2.2104 2.00000 217 -2.1955 2.00000 218 -2.1148 2.00000 219 -2.0705 2.00000 220 -2.0384 2.00000 221 -1.9651 2.00000 222 -1.9510 2.00000 223 -1.9083 2.00000 224 -1.8019 2.00000 225 -1.7823 2.00000 226 -1.7720 2.00000 227 -1.7409 2.00000 228 -1.7142 2.00000 229 -1.6027 2.00000 230 -1.5795 2.00000 231 -1.5513 2.00000 232 -1.5316 2.00000 233 -1.5313 2.00000 234 -1.4666 2.00000 235 -1.4145 2.00000 236 -1.3995 2.00000 237 -1.3671 2.00000 238 -1.2884 2.00000 239 -1.2715 2.00000 240 -1.2688 2.00000 241 -1.2470 2.00000 242 -1.2115 2.00000 243 -1.1968 2.00000 244 -1.1927 2.00000 245 -1.1531 2.00000 246 -1.1446 2.00000 247 -1.0955 2.00000 248 -1.0953 2.00000 249 -1.0719 2.00000 250 -1.0539 2.00000 251 -1.0321 2.00000 252 -1.0134 2.00000 253 -0.9780 2.00000 254 -0.9756 2.00000 255 -0.9344 2.00000 256 -0.9235 2.00000 257 -0.9201 2.00000 258 -0.9088 2.00000 259 -0.9070 2.00000 260 -0.9040 2.00000 261 -0.8728 2.00000 262 -0.8406 2.00000 263 -0.8305 2.00000 264 -0.8093 2.00000 265 -0.8031 2.00000 266 -0.7745 2.00000 267 -0.7681 2.00000 268 -0.7261 2.00000 269 -0.6942 2.00000 270 -0.6932 2.00000 271 -0.6926 2.00000 272 -0.6650 2.00000 273 -0.6541 2.00000 274 -0.6456 2.00000 275 -0.5802 2.00000 276 -0.5578 2.00000 277 -0.5536 2.00000 278 -0.4775 2.00000 279 -0.3766 2.00000 280 -0.3534 2.00000 281 5.1746 0.00000 282 5.3908 0.00000 283 5.4409 0.00000 284 5.9761 0.00000 285 6.5190 0.00000 286 6.6608 0.00000 287 6.8591 0.00000 288 6.9291 0.00000 289 6.9599 0.00000 290 7.1273 0.00000 291 7.1279 0.00000 292 7.1417 0.00000 293 7.2441 0.00000 294 7.3425 0.00000 295 7.3563 0.00000 296 7.3841 0.00000 297 7.4054 0.00000 298 7.4568 0.00000 299 7.4721 0.00000 300 7.5519 0.00000 301 7.5527 0.00000 302 7.7240 0.00000 303 7.7518 0.00000 304 7.7586 0.00000 305 7.7700 0.00000 306 7.8082 0.00000 307 7.8428 0.00000 308 7.9046 0.00000 309 7.9394 0.00000 310 7.9416 0.00000 311 7.9526 0.00000 312 7.9612 0.00000 313 8.0435 0.00000 314 8.0472 0.00000 315 8.0580 0.00000 316 8.1120 0.00000 317 8.1371 0.00000 318 8.1406 0.00000 319 8.1763 0.00000 320 8.2393 0.00000 321 8.2467 0.00000 322 8.2479 0.00000 323 8.4121 0.00000 324 8.4307 0.00000 325 8.4382 0.00000 326 8.4400 0.00000 327 8.4738 0.00000 328 8.4796 0.00000 329 8.5538 0.00000 330 8.5755 0.00000 331 8.6242 0.00000 332 8.6838 0.00000 333 8.6903 0.00000 334 8.7586 0.00000 335 8.7605 0.00000 336 8.7862 0.00000 337 8.7972 0.00000 338 8.8133 0.00000 339 8.8146 0.00000 340 8.8488 0.00000 341 8.8854 0.00000 342 8.8998 0.00000 343 8.9193 0.00000 344 9.0397 0.00000 345 9.0488 0.00000 346 9.0556 0.00000 347 9.0630 0.00000 348 9.0885 0.00000 349 9.1169 0.00000 350 9.2315 0.00000 351 9.2325 0.00000 352 9.2411 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0150 2.00000 2 -28.0150 2.00000 3 -27.6333 2.00000 4 -27.6332 2.00000 5 -27.5431 2.00000 6 -27.5431 2.00000 7 -27.5367 2.00000 8 -27.5366 2.00000 9 -23.4822 2.00000 10 -23.4727 2.00000 11 -23.4123 2.00000 12 -23.4090 2.00000 13 -23.1066 2.00000 14 -23.1012 2.00000 15 -23.0480 2.00000 16 -23.0433 2.00000 17 -20.0466 2.00000 18 -20.0228 2.00000 19 -19.9489 2.00000 20 -19.9178 2.00000 21 -19.7913 2.00000 22 -19.7818 2.00000 23 -19.7439 2.00000 24 -19.7412 2.00000 25 -19.6784 2.00000 26 -19.6608 2.00000 27 -19.6344 2.00000 28 -19.6312 2.00000 29 -19.5767 2.00000 30 -19.5733 2.00000 31 -19.5591 2.00000 32 -19.5459 2.00000 33 -19.5324 2.00000 34 -19.5095 2.00000 35 -19.5019 2.00000 36 -19.4744 2.00000 37 -19.3137 2.00000 38 -19.2880 2.00000 39 -19.2410 2.00000 40 -19.2403 2.00000 41 -19.2273 2.00000 42 -19.2218 2.00000 43 -19.1949 2.00000 44 -19.1915 2.00000 45 -19.1855 2.00000 46 -19.1685 2.00000 47 -19.1247 2.00000 48 -19.1187 2.00000 49 -19.1028 2.00000 50 -19.0691 2.00000 51 -18.9446 2.00000 52 -18.9073 2.00000 53 -18.9065 2.00000 54 -18.8989 2.00000 55 -18.8668 2.00000 56 -18.8482 2.00000 57 -18.8464 2.00000 58 -18.8461 2.00000 59 -18.7979 2.00000 60 -18.7795 2.00000 61 -18.7439 2.00000 62 -18.7218 2.00000 63 -13.4457 2.00000 64 -13.4452 2.00000 65 -12.8893 2.00000 66 -12.8837 2.00000 67 -12.8321 2.00000 68 -12.8309 2.00000 69 -12.7438 2.00000 70 -12.7395 2.00000 71 -11.5281 2.00000 72 -11.5275 2.00000 73 -11.5201 2.00000 74 -11.5182 2.00000 75 -11.4905 2.00000 76 -11.4900 2.00000 77 -11.1761 2.00000 78 -11.1708 2.00000 79 -11.1488 2.00000 80 -11.1440 2.00000 81 -11.1427 2.00000 82 -11.1380 2.00000 83 -11.1213 2.00000 84 -11.1188 2.00000 85 -11.0921 2.00000 86 -11.0892 2.00000 87 -11.0650 2.00000 88 -11.0603 2.00000 89 -11.0393 2.00000 90 -11.0363 2.00000 91 -11.0357 2.00000 92 -11.0340 2.00000 93 -11.0247 2.00000 94 -11.0223 2.00000 95 -9.4748 2.00000 96 -9.2822 2.00000 97 -9.2586 2.00000 98 -9.0771 2.00000 99 -9.0582 2.00000 100 -8.8555 2.00000 101 -8.8524 2.00000 102 -8.6963 2.00000 103 -8.0693 2.00000 104 -8.0009 2.00000 105 -7.8999 2.00000 106 -7.7124 2.00000 107 -7.7061 2.00000 108 -7.6700 2.00000 109 -7.6647 2.00000 110 -7.6346 2.00000 111 -7.6004 2.00000 112 -7.5127 2.00000 113 -7.4888 2.00000 114 -7.4686 2.00000 115 -7.4363 2.00000 116 -7.4285 2.00000 117 -7.3937 2.00000 118 -7.3312 2.00000 119 -7.3230 2.00000 120 -7.2999 2.00000 121 -7.2770 2.00000 122 -7.2013 2.00000 123 -7.1298 2.00000 124 -7.0824 2.00000 125 -7.0331 2.00000 126 -6.9293 2.00000 127 -6.9179 2.00000 128 -6.9041 2.00000 129 -6.7435 2.00000 130 -6.7338 2.00000 131 -6.6607 2.00000 132 -6.6526 2.00000 133 -6.6005 2.00000 134 -6.5982 2.00000 135 -6.5597 2.00000 136 -6.5104 2.00000 137 -6.4114 2.00000 138 -6.3377 2.00000 139 -6.2734 2.00000 140 -6.2661 2.00000 141 -6.2609 2.00000 142 -6.1588 2.00000 143 -6.1308 2.00000 144 -6.1153 2.00000 145 -5.9359 2.00000 146 -5.9160 2.00000 147 -5.7387 2.00000 148 -5.6940 2.00000 149 -5.3754 2.00000 150 -5.3061 2.00000 151 -5.1665 2.00000 152 -5.1456 2.00000 153 -4.9966 2.00000 154 -4.8946 2.00000 155 -4.8625 2.00000 156 -4.8155 2.00000 157 -4.7968 2.00000 158 -4.6947 2.00000 159 -4.6860 2.00000 160 -4.6351 2.00000 161 -4.6142 2.00000 162 -4.5987 2.00000 163 -4.4877 2.00000 164 -4.3825 2.00000 165 -4.3201 2.00000 166 -4.2806 2.00000 167 -4.2411 2.00000 168 -4.2129 2.00000 169 -3.8245 2.00000 170 -3.8243 2.00000 171 -3.7787 2.00000 172 -3.6820 2.00000 173 -3.6170 2.00000 174 -3.5902 2.00000 175 -3.5242 2.00000 176 -3.4792 2.00000 177 -3.3891 2.00000 178 -3.3735 2.00000 179 -3.3613 2.00000 180 -3.2982 2.00000 181 -3.2812 2.00000 182 -3.2777 2.00000 183 -3.2141 2.00000 184 -3.2018 2.00000 185 -3.2012 2.00000 186 -3.1893 2.00000 187 -3.1521 2.00000 188 -3.1497 2.00000 189 -3.1377 2.00000 190 -3.1274 2.00000 191 -3.0700 2.00000 192 -3.0531 2.00000 193 -3.0396 2.00000 194 -2.9808 2.00000 195 -2.9306 2.00000 196 -2.9208 2.00000 197 -2.8857 2.00000 198 -2.8661 2.00000 199 -2.8100 2.00000 200 -2.7615 2.00000 201 -2.7482 2.00000 202 -2.6690 2.00000 203 -2.6164 2.00000 204 -2.5996 2.00000 205 -2.5979 2.00000 206 -2.5917 2.00000 207 -2.5239 2.00000 208 -2.5098 2.00000 209 -2.3908 2.00000 210 -2.3783 2.00000 211 -2.3381 2.00000 212 -2.3332 2.00000 213 -2.2479 2.00000 214 -2.2471 2.00000 215 -2.2136 2.00000 216 -2.1905 2.00000 217 -2.1571 2.00000 218 -2.0501 2.00000 219 -2.0080 2.00000 220 -2.0054 2.00000 221 -1.9547 2.00000 222 -1.9521 2.00000 223 -1.8638 2.00000 224 -1.7870 2.00000 225 -1.7631 2.00000 226 -1.7577 2.00000 227 -1.7530 2.00000 228 -1.7530 2.00000 229 -1.5712 2.00000 230 -1.5671 2.00000 231 -1.5488 2.00000 232 -1.5477 2.00000 233 -1.5242 2.00000 234 -1.4916 2.00000 235 -1.4369 2.00000 236 -1.4129 2.00000 237 -1.3546 2.00000 238 -1.3132 2.00000 239 -1.2850 2.00000 240 -1.2449 2.00000 241 -1.2151 2.00000 242 -1.2082 2.00000 243 -1.2005 2.00000 244 -1.1962 2.00000 245 -1.1634 2.00000 246 -1.1365 2.00000 247 -1.0998 2.00000 248 -1.0852 2.00000 249 -1.0728 2.00000 250 -1.0461 2.00000 251 -1.0126 2.00000 252 -1.0110 2.00000 253 -0.9876 2.00000 254 -0.9507 2.00000 255 -0.9426 2.00000 256 -0.9408 2.00000 257 -0.9216 2.00000 258 -0.9207 2.00000 259 -0.9066 2.00000 260 -0.9010 2.00000 261 -0.8667 2.00000 262 -0.8612 2.00000 263 -0.8558 2.00000 264 -0.8340 2.00000 265 -0.8219 2.00000 266 -0.7940 2.00000 267 -0.7603 2.00000 268 -0.7393 2.00000 269 -0.7381 2.00000 270 -0.7313 2.00000 271 -0.7249 2.00000 272 -0.6595 2.00000 273 -0.6416 2.00000 274 -0.6413 2.00000 275 -0.5702 2.00000 276 -0.5496 2.00000 277 -0.5436 2.00000 278 -0.5131 2.00000 279 -0.3748 2.00000 280 -0.3445 2.00000 281 5.2043 0.00000 282 5.4655 0.00000 283 6.2143 0.00000 284 6.2179 0.00000 285 6.3520 0.00000 286 6.4165 0.00000 287 6.5533 0.00000 288 6.7618 0.00000 289 6.7931 0.00000 290 6.8773 0.00000 291 7.0256 0.00000 292 7.0717 0.00000 293 7.1325 0.00000 294 7.1342 0.00000 295 7.2501 0.00000 296 7.3060 0.00000 297 7.3313 0.00000 298 7.3624 0.00000 299 7.3926 0.00000 300 7.6059 0.00000 301 7.6133 0.00000 302 7.6290 0.00000 303 7.7412 0.00000 304 7.7622 0.00000 305 7.7856 0.00000 306 7.8481 0.00000 307 7.8768 0.00000 308 7.9358 0.00000 309 7.9644 0.00000 310 8.0311 0.00000 311 8.0419 0.00000 312 8.0445 0.00000 313 8.0786 0.00000 314 8.0909 0.00000 315 8.1126 0.00000 316 8.1525 0.00000 317 8.2244 0.00000 318 8.2345 0.00000 319 8.2526 0.00000 320 8.2842 0.00000 321 8.3256 0.00000 322 8.3731 0.00000 323 8.3819 0.00000 324 8.3828 0.00000 325 8.5030 0.00000 326 8.5266 0.00000 327 8.5320 0.00000 328 8.5412 0.00000 329 8.5468 0.00000 330 8.5843 0.00000 331 8.6025 0.00000 332 8.7481 0.00000 333 8.7609 0.00000 334 8.7655 0.00000 335 8.7737 0.00000 336 8.7866 0.00000 337 8.8203 0.00000 338 8.8746 0.00000 339 8.8770 0.00000 340 8.9204 0.00000 341 8.9288 0.00000 342 8.9378 0.00000 343 8.9843 0.00000 344 9.0107 0.00000 345 9.0616 0.00000 346 9.0917 0.00000 347 9.1131 0.00000 348 9.1349 0.00000 349 9.1372 0.00000 350 9.1500 0.00000 351 9.2365 0.00000 352 9.2717 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0150 2.00000 2 -28.0150 2.00000 3 -27.6333 2.00000 4 -27.6333 2.00000 5 -27.5431 2.00000 6 -27.5431 2.00000 7 -27.5367 2.00000 8 -27.5367 2.00000 9 -23.4815 2.00000 10 -23.4735 2.00000 11 -23.4132 2.00000 12 -23.4082 2.00000 13 -23.1072 2.00000 14 -23.1007 2.00000 15 -23.0475 2.00000 16 -23.0439 2.00000 17 -20.0465 2.00000 18 -20.0232 2.00000 19 -19.9488 2.00000 20 -19.9184 2.00000 21 -19.7893 2.00000 22 -19.7812 2.00000 23 -19.7446 2.00000 24 -19.7435 2.00000 25 -19.6770 2.00000 26 -19.6616 2.00000 27 -19.6342 2.00000 28 -19.6327 2.00000 29 -19.5755 2.00000 30 -19.5751 2.00000 31 -19.5622 2.00000 32 -19.5425 2.00000 33 -19.5322 2.00000 34 -19.5067 2.00000 35 -19.5058 2.00000 36 -19.4737 2.00000 37 -19.3102 2.00000 38 -19.2910 2.00000 39 -19.2447 2.00000 40 -19.2365 2.00000 41 -19.2283 2.00000 42 -19.2233 2.00000 43 -19.1951 2.00000 44 -19.1914 2.00000 45 -19.1845 2.00000 46 -19.1709 2.00000 47 -19.1227 2.00000 48 -19.1190 2.00000 49 -19.0965 2.00000 50 -19.0742 2.00000 51 -18.9459 2.00000 52 -18.9075 2.00000 53 -18.9058 2.00000 54 -18.8991 2.00000 55 -18.8674 2.00000 56 -18.8477 2.00000 57 -18.8466 2.00000 58 -18.8453 2.00000 59 -18.7981 2.00000 60 -18.7796 2.00000 61 -18.7440 2.00000 62 -18.7220 2.00000 63 -13.4456 2.00000 64 -13.4452 2.00000 65 -12.8867 2.00000 66 -12.8864 2.00000 67 -12.8318 2.00000 68 -12.8311 2.00000 69 -12.7416 2.00000 70 -12.7414 2.00000 71 -11.5281 2.00000 72 -11.5277 2.00000 73 -11.5195 2.00000 74 -11.5187 2.00000 75 -11.4904 2.00000 76 -11.4901 2.00000 77 -11.1738 2.00000 78 -11.1738 2.00000 79 -11.1488 2.00000 80 -11.1485 2.00000 81 -11.1368 2.00000 82 -11.1368 2.00000 83 -11.1218 2.00000 84 -11.1214 2.00000 85 -11.0903 2.00000 86 -11.0903 2.00000 87 -11.0627 2.00000 88 -11.0625 2.00000 89 -11.0380 2.00000 90 -11.0377 2.00000 91 -11.0351 2.00000 92 -11.0350 2.00000 93 -11.0234 2.00000 94 -11.0232 2.00000 95 -9.4744 2.00000 96 -9.2820 2.00000 97 -9.2575 2.00000 98 -9.0808 2.00000 99 -9.0489 2.00000 100 -8.8665 2.00000 101 -8.8526 2.00000 102 -8.6923 2.00000 103 -8.0657 2.00000 104 -8.0048 2.00000 105 -7.8979 2.00000 106 -7.7192 2.00000 107 -7.7146 2.00000 108 -7.6635 2.00000 109 -7.6526 2.00000 110 -7.6306 2.00000 111 -7.5760 2.00000 112 -7.5703 2.00000 113 -7.5122 2.00000 114 -7.4511 2.00000 115 -7.4341 2.00000 116 -7.3870 2.00000 117 -7.3766 2.00000 118 -7.3607 2.00000 119 -7.3156 2.00000 120 -7.2992 2.00000 121 -7.2657 2.00000 122 -7.2024 2.00000 123 -7.1420 2.00000 124 -7.0740 2.00000 125 -7.0615 2.00000 126 -6.9203 2.00000 127 -6.9048 2.00000 128 -6.8910 2.00000 129 -6.7750 2.00000 130 -6.7316 2.00000 131 -6.6795 2.00000 132 -6.6724 2.00000 133 -6.5945 2.00000 134 -6.5697 2.00000 135 -6.5491 2.00000 136 -6.5309 2.00000 137 -6.3929 2.00000 138 -6.3039 2.00000 139 -6.2990 2.00000 140 -6.2724 2.00000 141 -6.2567 2.00000 142 -6.1503 2.00000 143 -6.1475 2.00000 144 -6.1150 2.00000 145 -5.9311 2.00000 146 -5.9194 2.00000 147 -5.7254 2.00000 148 -5.7086 2.00000 149 -5.3511 2.00000 150 -5.3157 2.00000 151 -5.1740 2.00000 152 -5.1645 2.00000 153 -4.9533 2.00000 154 -4.9506 2.00000 155 -4.8258 2.00000 156 -4.8040 2.00000 157 -4.7767 2.00000 158 -4.7485 2.00000 159 -4.6567 2.00000 160 -4.6319 2.00000 161 -4.6260 2.00000 162 -4.6037 2.00000 163 -4.4472 2.00000 164 -4.4371 2.00000 165 -4.3183 2.00000 166 -4.2878 2.00000 167 -4.2470 2.00000 168 -4.2063 2.00000 169 -3.8296 2.00000 170 -3.8270 2.00000 171 -3.7748 2.00000 172 -3.6704 2.00000 173 -3.6084 2.00000 174 -3.6024 2.00000 175 -3.5309 2.00000 176 -3.4665 2.00000 177 -3.3825 2.00000 178 -3.3643 2.00000 179 -3.3517 2.00000 180 -3.3269 2.00000 181 -3.3029 2.00000 182 -3.2601 2.00000 183 -3.2305 2.00000 184 -3.2208 2.00000 185 -3.1956 2.00000 186 -3.1755 2.00000 187 -3.1675 2.00000 188 -3.1325 2.00000 189 -3.1214 2.00000 190 -3.1077 2.00000 191 -3.0758 2.00000 192 -3.0589 2.00000 193 -3.0339 2.00000 194 -2.9732 2.00000 195 -2.9300 2.00000 196 -2.9050 2.00000 197 -2.8723 2.00000 198 -2.8626 2.00000 199 -2.7787 2.00000 200 -2.7722 2.00000 201 -2.7458 2.00000 202 -2.7384 2.00000 203 -2.6209 2.00000 204 -2.6169 2.00000 205 -2.5946 2.00000 206 -2.5745 2.00000 207 -2.5243 2.00000 208 -2.5124 2.00000 209 -2.3823 2.00000 210 -2.3493 2.00000 211 -2.3377 2.00000 212 -2.3333 2.00000 213 -2.2623 2.00000 214 -2.2554 2.00000 215 -2.1957 2.00000 216 -2.1901 2.00000 217 -2.1703 2.00000 218 -2.0661 2.00000 219 -2.0337 2.00000 220 -1.9721 2.00000 221 -1.9647 2.00000 222 -1.9435 2.00000 223 -1.8703 2.00000 224 -1.7803 2.00000 225 -1.7750 2.00000 226 -1.7707 2.00000 227 -1.7632 2.00000 228 -1.7467 2.00000 229 -1.5778 2.00000 230 -1.5607 2.00000 231 -1.5534 2.00000 232 -1.5428 2.00000 233 -1.4991 2.00000 234 -1.4849 2.00000 235 -1.4412 2.00000 236 -1.4072 2.00000 237 -1.3590 2.00000 238 -1.3230 2.00000 239 -1.2821 2.00000 240 -1.2399 2.00000 241 -1.2188 2.00000 242 -1.2082 2.00000 243 -1.2018 2.00000 244 -1.1947 2.00000 245 -1.1532 2.00000 246 -1.1403 2.00000 247 -1.1192 2.00000 248 -1.0759 2.00000 249 -1.0731 2.00000 250 -1.0427 2.00000 251 -1.0190 2.00000 252 -1.0028 2.00000 253 -0.9977 2.00000 254 -0.9771 2.00000 255 -0.9479 2.00000 256 -0.9408 2.00000 257 -0.9253 2.00000 258 -0.9108 2.00000 259 -0.9055 2.00000 260 -0.8935 2.00000 261 -0.8549 2.00000 262 -0.8541 2.00000 263 -0.8337 2.00000 264 -0.8195 2.00000 265 -0.8069 2.00000 266 -0.7968 2.00000 267 -0.7814 2.00000 268 -0.7390 2.00000 269 -0.7342 2.00000 270 -0.7311 2.00000 271 -0.7198 2.00000 272 -0.6718 2.00000 273 -0.6529 2.00000 274 -0.6430 2.00000 275 -0.5800 2.00000 276 -0.5727 2.00000 277 -0.5590 2.00000 278 -0.4570 2.00000 279 -0.3768 2.00000 280 -0.3645 2.00000 281 5.3738 0.00000 282 5.6923 0.00000 283 5.7903 0.00000 284 5.8702 0.00000 285 6.4094 0.00000 286 6.4679 0.00000 287 6.5972 0.00000 288 6.7282 0.00000 289 6.7545 0.00000 290 6.9057 0.00000 291 7.0998 0.00000 292 7.1091 0.00000 293 7.1462 0.00000 294 7.2667 0.00000 295 7.2785 0.00000 296 7.3769 0.00000 297 7.3806 0.00000 298 7.4684 0.00000 299 7.5045 0.00000 300 7.5178 0.00000 301 7.5883 0.00000 302 7.6563 0.00000 303 7.6634 0.00000 304 7.8032 0.00000 305 7.8348 0.00000 306 7.8476 0.00000 307 7.8784 0.00000 308 7.9099 0.00000 309 7.9184 0.00000 310 7.9564 0.00000 311 8.0234 0.00000 312 8.0238 0.00000 313 8.0632 0.00000 314 8.1181 0.00000 315 8.1214 0.00000 316 8.1552 0.00000 317 8.1915 0.00000 318 8.1941 0.00000 319 8.2543 0.00000 320 8.2661 0.00000 321 8.3609 0.00000 322 8.3656 0.00000 323 8.4029 0.00000 324 8.4035 0.00000 325 8.4582 0.00000 326 8.4585 0.00000 327 8.5154 0.00000 328 8.5171 0.00000 329 8.5444 0.00000 330 8.5749 0.00000 331 8.6306 0.00000 332 8.6432 0.00000 333 8.7035 0.00000 334 8.7048 0.00000 335 8.7606 0.00000 336 8.7885 0.00000 337 8.8086 0.00000 338 8.8307 0.00000 339 8.8474 0.00000 340 8.9372 0.00000 341 8.9502 0.00000 342 9.0066 0.00000 343 9.0351 0.00000 344 9.0411 0.00000 345 9.0895 0.00000 346 9.1038 0.00000 347 9.1493 0.00000 348 9.1585 0.00000 349 9.1675 0.00000 350 9.1795 0.00000 351 9.2030 0.00000 352 9.2788 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0150 2.00000 2 -28.0150 2.00000 3 -27.6333 2.00000 4 -27.6332 2.00000 5 -27.5431 2.00000 6 -27.5431 2.00000 7 -27.5367 2.00000 8 -27.5366 2.00000 9 -23.4807 2.00000 10 -23.4743 2.00000 11 -23.4141 2.00000 12 -23.4074 2.00000 13 -23.1077 2.00000 14 -23.1001 2.00000 15 -23.0470 2.00000 16 -23.0445 2.00000 17 -20.0472 2.00000 18 -20.0222 2.00000 19 -19.9492 2.00000 20 -19.9179 2.00000 21 -19.7874 2.00000 22 -19.7815 2.00000 23 -19.7468 2.00000 24 -19.7438 2.00000 25 -19.6751 2.00000 26 -19.6624 2.00000 27 -19.6343 2.00000 28 -19.6333 2.00000 29 -19.5769 2.00000 30 -19.5737 2.00000 31 -19.5638 2.00000 32 -19.5400 2.00000 33 -19.5327 2.00000 34 -19.5081 2.00000 35 -19.5059 2.00000 36 -19.4729 2.00000 37 -19.3061 2.00000 38 -19.2933 2.00000 39 -19.2502 2.00000 40 -19.2314 2.00000 41 -19.2303 2.00000 42 -19.2243 2.00000 43 -19.1974 2.00000 44 -19.1860 2.00000 45 -19.1851 2.00000 46 -19.1745 2.00000 47 -19.1256 2.00000 48 -19.1107 2.00000 49 -19.0938 2.00000 50 -19.0792 2.00000 51 -18.9450 2.00000 52 -18.9073 2.00000 53 -18.9072 2.00000 54 -18.8997 2.00000 55 -18.8680 2.00000 56 -18.8470 2.00000 57 -18.8466 2.00000 58 -18.8448 2.00000 59 -18.7980 2.00000 60 -18.7797 2.00000 61 -18.7441 2.00000 62 -18.7220 2.00000 63 -13.4461 2.00000 64 -13.4448 2.00000 65 -12.8889 2.00000 66 -12.8842 2.00000 67 -12.8329 2.00000 68 -12.8297 2.00000 69 -12.7438 2.00000 70 -12.7392 2.00000 71 -11.5282 2.00000 72 -11.5278 2.00000 73 -11.5209 2.00000 74 -11.5174 2.00000 75 -11.4903 2.00000 76 -11.4901 2.00000 77 -11.1760 2.00000 78 -11.1709 2.00000 79 -11.1484 2.00000 80 -11.1446 2.00000 81 -11.1435 2.00000 82 -11.1374 2.00000 83 -11.1224 2.00000 84 -11.1181 2.00000 85 -11.0917 2.00000 86 -11.0901 2.00000 87 -11.0653 2.00000 88 -11.0598 2.00000 89 -11.0395 2.00000 90 -11.0364 2.00000 91 -11.0359 2.00000 92 -11.0337 2.00000 93 -11.0246 2.00000 94 -11.0220 2.00000 95 -9.4740 2.00000 96 -9.2813 2.00000 97 -9.2556 2.00000 98 -9.0839 2.00000 99 -9.0423 2.00000 100 -8.8680 2.00000 101 -8.8618 2.00000 102 -8.6875 2.00000 103 -8.0697 2.00000 104 -7.9987 2.00000 105 -7.8968 2.00000 106 -7.7419 2.00000 107 -7.7039 2.00000 108 -7.6616 2.00000 109 -7.6545 2.00000 110 -7.6222 2.00000 111 -7.6160 2.00000 112 -7.5079 2.00000 113 -7.5021 2.00000 114 -7.4669 2.00000 115 -7.4350 2.00000 116 -7.4145 2.00000 117 -7.3824 2.00000 118 -7.3261 2.00000 119 -7.3164 2.00000 120 -7.3096 2.00000 121 -7.2652 2.00000 122 -7.1850 2.00000 123 -7.1669 2.00000 124 -7.0992 2.00000 125 -7.0302 2.00000 126 -6.9087 2.00000 127 -6.9045 2.00000 128 -6.8876 2.00000 129 -6.7945 2.00000 130 -6.7505 2.00000 131 -6.6526 2.00000 132 -6.6387 2.00000 133 -6.6364 2.00000 134 -6.6280 2.00000 135 -6.5287 2.00000 136 -6.5032 2.00000 137 -6.3778 2.00000 138 -6.3046 2.00000 139 -6.2990 2.00000 140 -6.2709 2.00000 141 -6.2560 2.00000 142 -6.1770 2.00000 143 -6.1278 2.00000 144 -6.1139 2.00000 145 -5.9471 2.00000 146 -5.8985 2.00000 147 -5.7266 2.00000 148 -5.7161 2.00000 149 -5.3653 2.00000 150 -5.2599 2.00000 151 -5.2102 2.00000 152 -5.1604 2.00000 153 -4.9778 2.00000 154 -4.9437 2.00000 155 -4.8384 2.00000 156 -4.8090 2.00000 157 -4.7827 2.00000 158 -4.6800 2.00000 159 -4.6753 2.00000 160 -4.6367 2.00000 161 -4.6197 2.00000 162 -4.6050 2.00000 163 -4.4927 2.00000 164 -4.4195 2.00000 165 -4.3115 2.00000 166 -4.2959 2.00000 167 -4.2434 2.00000 168 -4.2111 2.00000 169 -3.8300 2.00000 170 -3.8207 2.00000 171 -3.7859 2.00000 172 -3.6655 2.00000 173 -3.6240 2.00000 174 -3.5947 2.00000 175 -3.4943 2.00000 176 -3.4588 2.00000 177 -3.3948 2.00000 178 -3.3620 2.00000 179 -3.3557 2.00000 180 -3.3227 2.00000 181 -3.2928 2.00000 182 -3.2846 2.00000 183 -3.2458 2.00000 184 -3.2103 2.00000 185 -3.1826 2.00000 186 -3.1757 2.00000 187 -3.1515 2.00000 188 -3.1245 2.00000 189 -3.1103 2.00000 190 -3.1051 2.00000 191 -3.0904 2.00000 192 -3.0652 2.00000 193 -3.0285 2.00000 194 -3.0014 2.00000 195 -2.9425 2.00000 196 -2.9340 2.00000 197 -2.8649 2.00000 198 -2.8295 2.00000 199 -2.7841 2.00000 200 -2.7587 2.00000 201 -2.7357 2.00000 202 -2.7319 2.00000 203 -2.6265 2.00000 204 -2.6155 2.00000 205 -2.6027 2.00000 206 -2.5628 2.00000 207 -2.5182 2.00000 208 -2.5042 2.00000 209 -2.4209 2.00000 210 -2.3446 2.00000 211 -2.3282 2.00000 212 -2.3248 2.00000 213 -2.2778 2.00000 214 -2.2453 2.00000 215 -2.2090 2.00000 216 -2.1769 2.00000 217 -2.1623 2.00000 218 -2.0798 2.00000 219 -1.9956 2.00000 220 -1.9937 2.00000 221 -1.9777 2.00000 222 -1.9538 2.00000 223 -1.8735 2.00000 224 -1.8032 2.00000 225 -1.7732 2.00000 226 -1.7633 2.00000 227 -1.7609 2.00000 228 -1.7546 2.00000 229 -1.5719 2.00000 230 -1.5559 2.00000 231 -1.5528 2.00000 232 -1.5448 2.00000 233 -1.4868 2.00000 234 -1.4829 2.00000 235 -1.4337 2.00000 236 -1.4032 2.00000 237 -1.3610 2.00000 238 -1.3096 2.00000 239 -1.2715 2.00000 240 -1.2715 2.00000 241 -1.2335 2.00000 242 -1.2297 2.00000 243 -1.2060 2.00000 244 -1.1958 2.00000 245 -1.1693 2.00000 246 -1.1548 2.00000 247 -1.0995 2.00000 248 -1.0930 2.00000 249 -1.0566 2.00000 250 -1.0268 2.00000 251 -1.0181 2.00000 252 -1.0041 2.00000 253 -0.9721 2.00000 254 -0.9455 2.00000 255 -0.9431 2.00000 256 -0.9283 2.00000 257 -0.9230 2.00000 258 -0.9122 2.00000 259 -0.8966 2.00000 260 -0.8810 2.00000 261 -0.8809 2.00000 262 -0.8786 2.00000 263 -0.8637 2.00000 264 -0.8277 2.00000 265 -0.8180 2.00000 266 -0.7779 2.00000 267 -0.7718 2.00000 268 -0.7394 2.00000 269 -0.7215 2.00000 270 -0.7137 2.00000 271 -0.7130 2.00000 272 -0.6905 2.00000 273 -0.6517 2.00000 274 -0.6441 2.00000 275 -0.5906 2.00000 276 -0.5864 2.00000 277 -0.5520 2.00000 278 -0.4739 2.00000 279 -0.3657 2.00000 280 -0.3565 2.00000 281 5.4581 0.00000 282 5.7186 0.00000 283 5.9442 0.00000 284 5.9727 0.00000 285 6.0498 0.00000 286 6.2230 0.00000 287 6.3413 0.00000 288 6.7299 0.00000 289 7.0020 0.00000 290 7.0026 0.00000 291 7.1522 0.00000 292 7.2137 0.00000 293 7.2170 0.00000 294 7.2698 0.00000 295 7.3337 0.00000 296 7.3869 0.00000 297 7.3921 0.00000 298 7.4076 0.00000 299 7.4553 0.00000 300 7.5806 0.00000 301 7.6296 0.00000 302 7.6657 0.00000 303 7.7472 0.00000 304 7.7585 0.00000 305 7.7882 0.00000 306 7.8545 0.00000 307 7.8870 0.00000 308 7.8947 0.00000 309 7.9329 0.00000 310 7.9698 0.00000 311 8.0090 0.00000 312 8.0477 0.00000 313 8.0669 0.00000 314 8.1023 0.00000 315 8.1427 0.00000 316 8.1571 0.00000 317 8.1660 0.00000 318 8.2244 0.00000 319 8.2304 0.00000 320 8.2498 0.00000 321 8.2917 0.00000 322 8.3371 0.00000 323 8.3495 0.00000 324 8.3705 0.00000 325 8.4228 0.00000 326 8.4413 0.00000 327 8.4496 0.00000 328 8.5521 0.00000 329 8.5571 0.00000 330 8.6304 0.00000 331 8.6319 0.00000 332 8.6968 0.00000 333 8.7172 0.00000 334 8.7549 0.00000 335 8.7679 0.00000 336 8.7858 0.00000 337 8.7991 0.00000 338 8.8808 0.00000 339 8.8811 0.00000 340 8.8813 0.00000 341 8.9108 0.00000 342 8.9282 0.00000 343 8.9743 0.00000 344 9.0395 0.00000 345 9.0440 0.00000 346 9.0970 0.00000 347 9.1854 0.00000 348 9.1941 0.00000 349 9.2089 0.00000 350 9.2155 0.00000 351 9.2502 0.00000 352 9.2837 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.145 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.145 -2.157 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.733 0.000 0.000 -16.487 0.000 0.000 -0.001 -0.001 0.000 -16.736 0.001 0.000 -16.490 0.001 -0.001 -0.001 0.000 0.001 -16.735 0.000 0.001 -16.489 0.000 0.000 -16.487 0.000 0.000 -16.238 0.000 0.000 -0.001 -0.001 0.000 -16.490 0.001 0.000 -16.240 0.001 -0.001 -0.001 0.000 0.001 -16.489 0.000 0.001 -16.239 0.000 0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.222 0.000 0.089 0.015 0.000 -0.077 -0.002 0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 3.375 0.000 0.000 -1.348 0.000 0.000 0.034 0.010 0.000 0.000 0.000 -0.018 0.089 0.000 3.240 -0.004 0.000 -1.244 0.012 0.000 0.000 0.034 -0.014 -0.006 -0.025 0.015 0.000 -0.004 3.310 0.000 0.012 -1.301 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.348 0.000 0.000 1.333 0.000 0.000 -0.027 -0.008 0.000 0.000 0.000 0.018 -0.077 0.000 -1.244 0.012 0.000 1.258 -0.020 0.000 0.000 -0.028 0.014 0.005 0.025 -0.002 0.000 0.012 -1.301 0.000 -0.020 1.302 0.000 0.000 0.014 0.009 0.011 0.000 0.000 0.034 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.034 -0.018 0.000 -0.028 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.006 -0.010 0.000 0.005 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994696 Edisp (eV): -12.69010 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.74972 1159.74972 1159.74972 Ewald -5372.02493 -8311.53752 -7331.82838 -0.00000 0.00000 412.38544 Hartree 5868.95373 3873.24011 4322.43183 0.00001 0.00006 273.51825 E(xc) -2509.72610 -2514.24734 -2511.22828 0.00014 0.00002 1.24684 Local -8784.43233 -4055.09230 -5290.90194 0.00177 -0.00006 -660.11954 n-local -688.25387 -696.58302 -689.06239 -0.01477 -0.00024 -1.69650 augment 157.20769 170.11957 156.62336 -0.00200 -0.00005 -0.88648 Kinetic 10181.91326 10389.59611 10198.10451 0.06249 0.00080 -24.71271 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.79291 -14.81839 -13.52057 -0.00000 0.00000 0.27045 ------------------------------------------------------------------------------------- Total -0.40574 0.42696 0.36785 0.00000 0.00000 0.00575 in kB -0.43662 0.45945 0.39584 0.00000 0.00000 0.00619 external pressure = 0.14 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.88 direct lattice vectors reciprocal lattice vectors 19.730139599 0.000000000 -0.102344368 0.050707878 -0.062496729 0.004626739 9.865069799 8.000418765 -0.051172184 0.000000000 0.124993457 0.000000000 -0.861039710 0.000000000 9.436774793 0.000549941 0.000000000 0.106018586 length of vectors 19.730405038 12.701532236 9.475975300 0.080613502 0.124993457 0.106020012 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.139E-04 0.510E+02 0.127E+03 0.425E-11 -.516E+02 0.574E+00 0.000E+00 0.511E+00 -.279E-02 0.148E-06 0.758E-03 0.128E+03 -.139E-04 -.510E+02 -.127E+03 -.326E-11 0.516E+02 -.574E+00 0.000E+00 -.511E+00 0.279E-02 -.148E-06 -.758E-03 -.133E+03 -.662E-05 0.567E+02 0.132E+03 0.902E-11 -.570E+02 0.764E+00 0.000E+00 0.270E+00 0.348E-02 0.259E-09 0.165E-02 0.133E+03 0.662E-05 -.567E+02 -.132E+03 -.908E-11 0.570E+02 -.764E+00 0.000E+00 -.270E+00 -.348E-02 -.258E-09 -.165E-02 -.342E+02 -.766E+02 -.645E+02 0.337E+02 0.759E+02 0.651E+02 0.468E+00 0.591E+00 -.484E+00 -.107E-02 -.347E-03 -.583E-02 0.342E+02 -.766E+02 0.645E+02 -.337E+02 0.759E+02 -.651E+02 -.468E+00 0.591E+00 0.484E+00 0.107E-02 -.347E-03 0.583E-02 0.342E+02 0.766E+02 0.645E+02 -.337E+02 -.759E+02 -.651E+02 -.468E+00 -.591E+00 0.484E+00 0.107E-02 0.347E-03 0.583E-02 -.342E+02 0.766E+02 -.645E+02 0.337E+02 -.759E+02 0.651E+02 0.468E+00 -.591E+00 -.484E+00 -.107E-02 0.347E-03 -.583E-02 -.746E-12 -.153E-13 -.210E-11 -.572E-13 0.404E-12 -.116E-13 -.694E-28 0.000E+00 0.101E-27 0.114E-12 -.382E-12 -.116E-11 0.369E-13 0.116E-12 0.469E-13 -.579E-12 0.294E-13 -.380E-12 -.644E-27 0.000E+00 -.202E-27 -.868E-12 -.675E-12 0.288E-12 -.623E-13 -.315E-13 -.249E-13 0.816E-12 0.304E-12 -.528E-13 -.202E-27 0.000E+00 -.404E-27 -.124E-12 0.298E-12 -.514E-12 -.426E-12 -.362E-12 0.188E-11 0.237E-12 -.381E-12 -.245E-13 -.757E-28 0.000E+00 0.000E+00 -.122E-13 0.378E-12 -.118E-11 -.176E+01 0.194E+01 0.453E+01 0.172E+01 -.180E+01 -.502E+01 0.490E-01 -.968E-01 0.459E+00 -.296E-03 0.679E-03 0.179E-02 0.176E+01 0.194E+01 -.453E+01 -.172E+01 -.180E+01 0.502E+01 -.490E-01 -.968E-01 -.459E+00 0.296E-03 0.679E-03 -.179E-02 0.176E+01 -.194E+01 -.453E+01 -.172E+01 0.180E+01 0.502E+01 -.490E-01 0.968E-01 -.459E+00 0.296E-03 -.679E-03 -.179E-02 -.176E+01 -.194E+01 0.453E+01 0.172E+01 0.180E+01 -.502E+01 0.490E-01 0.968E-01 0.459E+00 -.296E-03 -.679E-03 0.179E-02 -.579E+02 -.164E+01 -.283E+01 0.569E+02 -.130E+00 0.371E+01 0.104E+01 0.180E+01 -.900E+00 -.960E-03 0.108E-02 -.683E-03 0.579E+02 -.164E+01 0.283E+01 -.569E+02 -.130E+00 -.371E+01 -.104E+01 0.180E+01 0.900E+00 0.960E-03 0.108E-02 0.683E-03 0.579E+02 0.164E+01 0.283E+01 -.569E+02 0.130E+00 -.371E+01 -.104E+01 -.180E+01 0.900E+00 0.960E-03 -.108E-02 0.683E-03 -.579E+02 0.164E+01 -.283E+01 0.569E+02 0.130E+00 0.371E+01 0.104E+01 -.180E+01 -.900E+00 -.960E-03 -.108E-02 -.683E-03 0.460E+02 0.313E+01 0.949E+01 -.483E+02 -.218E+01 -.919E+01 0.227E+01 -.969E+00 -.315E+00 -.844E-03 0.146E-02 0.172E-02 -.460E+02 0.313E+01 -.949E+01 0.483E+02 -.218E+01 0.919E+01 -.227E+01 -.969E+00 0.315E+00 0.844E-03 0.146E-02 -.172E-02 -.460E+02 -.313E+01 -.949E+01 0.483E+02 0.218E+01 0.919E+01 -.227E+01 0.969E+00 0.315E+00 0.844E-03 -.146E-02 -.172E-02 0.460E+02 -.313E+01 0.949E+01 -.483E+02 0.218E+01 -.919E+01 0.227E+01 0.969E+00 -.315E+00 -.844E-03 -.146E-02 0.172E-02 0.166E+02 -.739E-05 -.556E+02 -.170E+02 0.452E-11 0.558E+02 0.410E+00 0.000E+00 -.225E+00 -.506E-03 -.179E-06 0.105E-01 -.166E+02 0.739E-05 0.556E+02 0.170E+02 -.451E-11 -.558E+02 -.410E+00 0.000E+00 0.225E+00 0.506E-03 0.179E-06 -.105E-01 0.313E+02 -.733E-05 0.759E+02 -.318E+02 0.762E-11 -.765E+02 0.547E+00 0.000E+00 0.632E+00 -.593E-03 0.526E-07 0.574E-02 -.313E+02 0.733E-05 -.759E+02 0.318E+02 -.520E-11 0.765E+02 -.547E+00 0.000E+00 -.632E+00 0.593E-03 -.526E-07 -.574E-02 0.200E+02 -.802E+02 0.296E+02 -.202E+02 0.804E+02 -.300E+02 0.256E+00 -.119E+00 0.343E+00 0.615E-04 0.963E-03 0.212E-02 -.200E+02 -.802E+02 -.296E+02 0.202E+02 0.804E+02 0.300E+02 -.256E+00 -.119E+00 -.343E+00 -.614E-04 0.962E-03 -.212E-02 -.200E+02 0.802E+02 -.296E+02 0.202E+02 -.804E+02 0.300E+02 -.256E+00 0.119E+00 -.343E+00 -.615E-04 -.963E-03 -.212E-02 0.200E+02 0.802E+02 0.296E+02 -.202E+02 -.804E+02 -.300E+02 0.256E+00 0.119E+00 0.343E+00 0.614E-04 -.962E-03 0.212E-02 0.280E+02 -.215E+03 0.975E+02 -.382E+02 0.250E+03 -.117E+03 0.102E+02 -.355E+02 0.197E+02 0.293E-02 -.293E-02 -.163E-03 -.280E+02 -.215E+03 -.975E+02 0.382E+02 0.250E+03 0.117E+03 -.102E+02 -.355E+02 -.197E+02 -.293E-02 -.293E-02 0.163E-03 -.280E+02 0.215E+03 -.975E+02 0.382E+02 -.250E+03 0.117E+03 -.102E+02 0.355E+02 -.197E+02 -.293E-02 0.293E-02 0.163E-03 0.280E+02 0.215E+03 0.975E+02 -.382E+02 -.250E+03 -.117E+03 0.102E+02 0.355E+02 0.197E+02 0.293E-02 0.293E-02 -.163E-03 0.420E+01 0.224E+03 0.116E+03 -.131E+02 -.260E+03 -.138E+03 0.895E+01 0.358E+02 0.220E+02 -.513E-02 0.124E-03 0.284E-02 -.420E+01 0.224E+03 -.116E+03 0.131E+02 -.260E+03 0.138E+03 -.895E+01 0.358E+02 -.220E+02 0.513E-02 0.124E-03 -.284E-02 -.420E+01 -.224E+03 -.116E+03 0.131E+02 0.260E+03 0.138E+03 -.895E+01 -.358E+02 -.220E+02 0.513E-02 -.124E-03 -.284E-02 0.420E+01 -.224E+03 0.116E+03 -.131E+02 0.260E+03 -.138E+03 0.895E+01 -.358E+02 0.220E+02 -.513E-02 -.124E-03 0.284E-02 0.335E+02 0.294E+01 -.237E+03 -.479E+02 -.383E+01 0.279E+03 0.145E+02 0.886E+00 -.416E+02 -.147E-03 0.183E-02 -.212E-02 -.335E+02 0.294E+01 0.237E+03 0.479E+02 -.383E+01 -.279E+03 -.145E+02 0.886E+00 0.416E+02 0.147E-03 0.183E-02 0.212E-02 -.335E+02 -.294E+01 0.237E+03 0.479E+02 0.383E+01 -.279E+03 -.145E+02 -.886E+00 0.416E+02 0.147E-03 -.183E-02 0.212E-02 0.335E+02 -.294E+01 -.237E+03 -.479E+02 0.383E+01 0.279E+03 0.145E+02 -.886E+00 -.416E+02 -.147E-03 -.183E-02 -.212E-02 -.140E+02 -.201E+03 0.106E+03 0.562E+01 0.235E+03 -.124E+03 0.850E+01 -.339E+02 0.176E+02 -.224E-02 0.189E-02 0.394E-03 0.140E+02 -.201E+03 -.106E+03 -.562E+01 0.235E+03 0.124E+03 -.850E+01 -.339E+02 -.176E+02 0.224E-02 0.189E-02 -.394E-03 0.140E+02 0.201E+03 -.106E+03 -.562E+01 -.235E+03 0.124E+03 -.850E+01 0.339E+02 -.176E+02 0.224E-02 -.189E-02 -.394E-03 -.140E+02 0.201E+03 0.106E+03 0.562E+01 -.235E+03 -.124E+03 0.850E+01 0.339E+02 0.176E+02 -.224E-02 -.189E-02 0.394E-03 0.178E+02 0.197E+03 0.108E+03 -.287E+02 -.230E+03 -.126E+03 0.110E+02 0.330E+02 0.177E+02 0.474E-02 0.408E-02 0.326E-02 -.178E+02 0.197E+03 -.108E+03 0.287E+02 -.230E+03 0.126E+03 -.110E+02 0.330E+02 -.177E+02 -.474E-02 0.408E-02 -.326E-02 -.178E+02 -.197E+03 -.108E+03 0.287E+02 0.230E+03 0.126E+03 -.110E+02 -.330E+02 -.177E+02 -.474E-02 -.408E-02 -.326E-02 0.178E+02 -.197E+03 0.108E+03 -.287E+02 0.230E+03 -.126E+03 0.110E+02 -.330E+02 0.177E+02 0.474E-02 -.408E-02 0.326E-02 0.316E+02 -.182E+01 -.217E+03 -.439E+02 0.297E+01 0.256E+03 0.123E+02 -.114E+01 -.386E+02 0.441E-02 0.249E-02 0.168E-02 -.316E+02 -.182E+01 0.217E+03 0.439E+02 0.297E+01 -.256E+03 -.123E+02 -.114E+01 0.386E+02 -.441E-02 0.249E-02 -.168E-02 -.316E+02 0.182E+01 0.217E+03 0.439E+02 -.297E+01 -.256E+03 -.123E+02 0.114E+01 0.386E+02 -.441E-02 -.249E-02 -.168E-02 0.316E+02 0.182E+01 -.217E+03 -.439E+02 -.297E+01 0.256E+03 0.123E+02 0.114E+01 -.386E+02 0.441E-02 -.249E-02 0.168E-02 -.247E+03 -.490E+02 -.102E+02 0.287E+03 0.555E+02 0.139E+02 -.405E+02 -.640E+01 -.372E+01 0.228E-02 0.932E-03 0.108E-02 0.247E+03 -.490E+02 0.102E+02 -.287E+03 0.555E+02 -.139E+02 0.405E+02 -.640E+01 0.372E+01 -.228E-02 0.932E-03 -.108E-02 0.247E+03 0.490E+02 0.102E+02 -.287E+03 -.555E+02 -.139E+02 0.405E+02 0.640E+01 0.372E+01 -.228E-02 -.932E-03 -.108E-02 -.247E+03 0.490E+02 -.102E+02 0.287E+03 -.555E+02 0.139E+02 -.405E+02 0.640E+01 -.372E+01 0.228E-02 -.932E-03 0.108E-02 -.270E+03 0.181E+02 -.241E+00 0.317E+03 -.194E+02 0.103E+01 -.470E+02 0.121E+01 -.826E+00 -.208E-02 0.252E-02 0.135E-02 0.270E+03 0.181E+02 0.241E+00 -.317E+03 -.194E+02 -.103E+01 0.470E+02 0.121E+01 0.826E+00 0.208E-02 0.252E-02 -.135E-02 0.270E+03 -.181E+02 0.241E+00 -.317E+03 0.194E+02 -.103E+01 0.470E+02 -.121E+01 0.826E+00 0.208E-02 -.252E-02 -.135E-02 -.270E+03 -.181E+02 -.241E+00 0.317E+03 0.194E+02 0.103E+01 -.470E+02 -.121E+01 -.826E+00 -.208E-02 -.252E-02 0.135E-02 -.371E+01 0.332E-05 -.115E+03 -.102E+02 0.458E-11 0.825E+02 0.139E+02 0.000E+00 0.330E+02 -.828E-02 -.765E-07 0.600E-02 0.371E+01 -.332E-05 0.115E+03 0.102E+02 -.170E-11 -.825E+02 -.139E+02 0.000E+00 -.330E+02 0.828E-02 0.765E-07 -.600E-02 0.990E+00 0.336E-05 -.110E+03 -.554E+01 -.287E-12 0.768E+02 0.457E+01 0.000E+00 0.328E+02 0.427E-03 -.103E-06 -.464E-02 -.990E+00 -.336E-05 0.110E+03 0.554E+01 0.234E-11 -.768E+02 -.457E+01 0.000E+00 -.328E+02 -.427E-03 0.103E-06 0.464E-02 0.227E+02 0.532E+02 0.186E+00 -.279E+02 -.209E+02 -.101E+02 0.519E+01 -.323E+02 0.998E+01 0.372E-02 0.280E-03 -.792E-03 -.227E+02 0.532E+02 -.186E+00 0.279E+02 -.209E+02 0.101E+02 -.519E+01 -.323E+02 -.998E+01 -.372E-02 0.280E-03 0.792E-03 -.227E+02 -.532E+02 -.186E+00 0.279E+02 0.209E+02 0.101E+02 -.519E+01 0.323E+02 -.998E+01 -.372E-02 -.280E-03 0.792E-03 0.227E+02 -.532E+02 0.186E+00 -.279E+02 0.209E+02 -.101E+02 0.519E+01 0.323E+02 0.998E+01 0.372E-02 -.280E-03 -.792E-03 0.184E+02 -.105E+03 0.150E+03 -.537E+02 0.987E+02 -.169E+03 0.354E+02 0.681E+01 0.182E+02 -.192E-02 0.390E-02 0.735E-02 -.184E+02 -.105E+03 -.150E+03 0.537E+02 0.987E+02 0.169E+03 -.354E+02 0.681E+01 -.182E+02 0.192E-02 0.390E-02 -.735E-02 -.184E+02 0.105E+03 -.150E+03 0.537E+02 -.987E+02 0.169E+03 -.354E+02 -.681E+01 -.182E+02 0.192E-02 -.390E-02 -.735E-02 0.184E+02 0.105E+03 0.150E+03 -.537E+02 -.987E+02 -.169E+03 0.354E+02 -.681E+01 0.182E+02 -.192E-02 -.390E-02 0.735E-02 0.243E+02 0.121E+03 0.734E+02 -.616E+02 -.111E+03 -.700E+02 0.374E+02 -.104E+02 -.337E+01 0.460E-02 0.108E-01 -.189E-01 -.243E+02 0.121E+03 -.734E+02 0.616E+02 -.111E+03 0.700E+02 -.374E+02 -.104E+02 0.337E+01 -.460E-02 0.108E-01 0.189E-01 -.243E+02 -.121E+03 -.734E+02 0.616E+02 0.111E+03 0.700E+02 -.374E+02 0.104E+02 0.337E+01 -.460E-02 -.108E-01 0.189E-01 0.243E+02 -.121E+03 0.734E+02 -.616E+02 0.111E+03 -.700E+02 0.374E+02 0.104E+02 -.337E+01 0.460E-02 -.108E-01 -.189E-01 -.184E+02 0.349E+02 -.285E+02 0.394E+02 -.129E+02 0.413E+02 -.210E+02 -.221E+02 -.128E+02 0.156E-02 0.288E-02 0.446E-02 0.184E+02 0.349E+02 0.285E+02 -.394E+02 -.129E+02 -.413E+02 0.210E+02 -.221E+02 0.128E+02 -.156E-02 0.288E-02 -.446E-02 0.184E+02 -.349E+02 0.285E+02 -.394E+02 0.129E+02 -.413E+02 0.210E+02 0.221E+02 0.128E+02 -.156E-02 -.288E-02 -.446E-02 -.184E+02 -.349E+02 -.285E+02 0.394E+02 0.129E+02 0.413E+02 -.210E+02 0.221E+02 -.128E+02 0.156E-02 -.288E-02 0.446E-02 0.319E+02 0.165E-04 -.507E+02 -.601E+02 -.141E-11 0.280E+02 0.281E+02 0.000E+00 0.228E+02 0.743E-02 -.207E-06 -.181E-01 -.319E+02 -.165E-04 0.507E+02 0.601E+02 0.232E-11 -.280E+02 -.281E+02 0.000E+00 -.228E+02 -.743E-02 0.207E-06 0.181E-01 -.716E+02 0.742E-05 -.367E+02 0.795E+02 0.144E-11 0.383E+02 -.784E+01 0.000E+00 -.150E+01 0.715E-03 -.143E-07 0.108E-02 0.716E+02 -.742E-05 0.367E+02 -.795E+02 -.134E-11 -.383E+02 0.784E+01 0.000E+00 0.150E+01 -.715E-03 0.143E-07 -.108E-02 0.325E+02 -.599E-07 -.909E+02 -.365E+02 0.157E-11 0.983E+02 0.404E+01 0.000E+00 -.740E+01 -.345E-03 -.251E-07 0.949E-03 -.325E+02 0.599E-07 0.909E+02 0.365E+02 0.756E-13 -.983E+02 -.404E+01 0.000E+00 0.740E+01 0.345E-03 0.251E-07 -.949E-03 -.531E+02 0.396E-05 -.380E+02 0.598E+02 -.959E-13 0.407E+02 -.676E+01 0.000E+00 -.271E+01 0.352E-04 -.130E-07 -.952E-03 0.531E+02 -.396E-05 0.380E+02 -.598E+02 0.369E-12 -.407E+02 0.676E+01 0.000E+00 0.271E+01 -.352E-04 0.130E-07 0.952E-03 0.474E+02 0.880E-06 -.897E+02 -.525E+02 0.129E-12 0.964E+02 0.511E+01 0.000E+00 -.669E+01 0.590E-04 -.245E-07 -.828E-03 -.474E+02 -.880E-06 0.897E+02 0.525E+02 0.181E-12 -.964E+02 -.511E+01 0.000E+00 0.669E+01 -.590E-04 0.245E-07 0.828E-03 -.365E+02 0.276E+02 -.480E+02 0.410E+02 -.295E+02 0.532E+02 -.444E+01 0.195E+01 -.512E+01 -.123E-03 0.220E-03 -.101E-02 0.365E+02 0.276E+02 0.480E+02 -.410E+02 -.295E+02 -.532E+02 0.444E+01 0.195E+01 0.512E+01 0.123E-03 0.220E-03 0.101E-02 0.365E+02 -.276E+02 0.480E+02 -.410E+02 0.295E+02 -.532E+02 0.444E+01 -.195E+01 0.512E+01 0.123E-03 -.220E-03 0.101E-02 -.365E+02 -.276E+02 -.480E+02 0.410E+02 0.295E+02 0.532E+02 -.444E+01 -.195E+01 -.512E+01 -.123E-03 -.220E-03 -.101E-02 0.404E+02 0.657E+02 0.194E+02 -.446E+02 -.719E+02 -.213E+02 0.418E+01 0.614E+01 0.184E+01 0.205E-03 0.335E-03 -.212E-03 -.404E+02 0.657E+02 -.194E+02 0.446E+02 -.719E+02 0.213E+02 -.418E+01 0.614E+01 -.184E+01 -.205E-03 0.335E-03 0.212E-03 -.404E+02 -.657E+02 -.194E+02 0.446E+02 0.719E+02 0.213E+02 -.418E+01 -.614E+01 -.184E+01 -.205E-03 -.335E-03 0.212E-03 0.404E+02 -.657E+02 0.194E+02 -.446E+02 0.719E+02 -.213E+02 0.418E+01 -.614E+01 0.184E+01 0.205E-03 -.335E-03 -.212E-03 -.622E+02 -.184E+02 0.461E+02 0.691E+02 0.181E+02 -.497E+02 -.694E+01 0.350E+00 0.358E+01 0.100E-04 0.280E-03 0.579E-03 0.622E+02 -.184E+02 -.461E+02 -.691E+02 0.181E+02 0.497E+02 0.694E+01 0.350E+00 -.358E+01 -.100E-04 0.280E-03 -.579E-03 0.622E+02 0.184E+02 -.461E+02 -.691E+02 -.181E+02 0.497E+02 0.694E+01 -.350E+00 -.358E+01 -.100E-04 -.280E-03 -.579E-03 -.622E+02 0.184E+02 0.461E+02 0.691E+02 -.181E+02 -.497E+02 -.694E+01 -.350E+00 0.358E+01 0.100E-04 -.280E-03 0.579E-03 -.198E+02 -.458E+02 -.240E+02 0.211E+02 0.494E+02 0.309E+02 -.134E+01 -.360E+01 -.685E+01 -.184E-03 0.709E-04 0.789E-03 0.198E+02 -.458E+02 0.240E+02 -.211E+02 0.494E+02 -.309E+02 0.134E+01 -.360E+01 0.685E+01 0.184E-03 0.709E-04 -.789E-03 0.198E+02 0.458E+02 0.240E+02 -.211E+02 -.494E+02 -.309E+02 0.134E+01 0.360E+01 0.685E+01 0.184E-03 -.709E-04 -.789E-03 -.198E+02 0.458E+02 -.240E+02 0.211E+02 -.494E+02 0.309E+02 -.134E+01 0.360E+01 -.685E+01 -.184E-03 -.709E-04 0.789E-03 -.457E+02 0.210E+02 0.638E+02 0.503E+02 -.200E+02 -.706E+02 -.465E+01 -.104E+01 0.682E+01 -.405E-03 0.698E-03 -.356E-03 0.457E+02 0.210E+02 -.638E+02 -.503E+02 -.200E+02 0.706E+02 0.465E+01 -.104E+01 -.682E+01 0.405E-03 0.698E-03 0.356E-03 0.457E+02 -.210E+02 -.638E+02 -.503E+02 0.200E+02 0.706E+02 0.465E+01 0.104E+01 -.682E+01 0.405E-03 -.698E-03 0.356E-03 -.457E+02 -.210E+02 0.638E+02 0.503E+02 0.200E+02 -.706E+02 -.465E+01 0.104E+01 0.682E+01 -.405E-03 -.698E-03 -.356E-03 -.398E+02 0.584E+02 -.230E+02 0.437E+02 -.634E+02 0.283E+02 -.387E+01 0.491E+01 -.531E+01 0.751E-03 0.185E-03 -.122E-02 0.398E+02 0.584E+02 0.230E+02 -.437E+02 -.634E+02 -.283E+02 0.387E+01 0.491E+01 0.531E+01 -.751E-03 0.185E-03 0.122E-02 0.398E+02 -.584E+02 0.230E+02 -.437E+02 0.634E+02 -.283E+02 0.387E+01 -.491E+01 0.531E+01 -.751E-03 -.185E-03 0.122E-02 -.398E+02 -.584E+02 -.230E+02 0.437E+02 0.634E+02 0.283E+02 -.387E+01 -.491E+01 -.531E+01 0.751E-03 -.185E-03 -.122E-02 -.202E+01 0.802E+02 -.380E+01 0.267E+01 -.879E+02 0.329E+01 -.663E+00 0.766E+01 0.500E+00 0.275E-03 0.137E-06 0.701E-03 0.202E+01 0.802E+02 0.380E+01 -.267E+01 -.879E+02 -.329E+01 0.663E+00 0.766E+01 -.500E+00 -.275E-03 0.189E-06 -.701E-03 0.202E+01 -.802E+02 0.380E+01 -.267E+01 0.879E+02 -.329E+01 0.663E+00 -.766E+01 -.500E+00 -.275E-03 -.137E-06 -.701E-03 -.202E+01 -.802E+02 -.380E+01 0.267E+01 0.879E+02 0.329E+01 -.663E+00 -.766E+01 0.500E+00 0.275E-03 -.189E-06 0.701E-03 0.446E+02 -.103E+02 0.216E+02 -.512E+02 0.120E+02 -.254E+02 0.664E+01 -.173E+01 0.387E+01 0.153E-03 0.365E-03 0.876E-03 -.446E+02 -.103E+02 -.216E+02 0.512E+02 0.120E+02 0.254E+02 -.664E+01 -.173E+01 -.387E+01 -.153E-03 0.365E-03 -.876E-03 -.446E+02 0.103E+02 -.216E+02 0.512E+02 -.120E+02 0.254E+02 -.664E+01 0.173E+01 -.387E+01 -.153E-03 -.365E-03 -.876E-03 0.446E+02 0.103E+02 0.216E+02 -.512E+02 -.120E+02 -.254E+02 0.664E+01 0.173E+01 0.387E+01 0.153E-03 -.365E-03 0.876E-03 -.591E+02 0.509E-05 0.162E+02 0.661E+02 -.774E-13 -.187E+02 -.701E+01 0.000E+00 0.247E+01 -.794E-03 -.276E-07 -.989E-03 0.591E+02 -.509E-05 -.162E+02 -.661E+02 0.158E-12 0.187E+02 0.701E+01 0.000E+00 -.247E+01 0.794E-03 0.276E-07 0.989E-03 0.131E+02 0.145E-05 -.795E+02 -.135E+02 -.515E-12 0.876E+02 0.410E+00 0.000E+00 -.809E+01 0.207E-03 -.990E-08 0.109E-03 -.131E+02 -.145E-05 0.795E+02 0.135E+02 0.660E-12 -.876E+02 -.410E+00 0.000E+00 0.809E+01 -.207E-03 0.991E-08 -.109E-03 ----------------------------------------------------------------------------------------------- -.692E-10 -.159E-09 0.231E-09 0.391E-13 -.259E-12 -.455E-12 -.124E-13 -.178E-14 -.124E-13 -.577E-11 0.469E-11 -.256E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37183 0.00000 3.88222 -0.002659 -0.000000 0.008259 5.49727 0.00000 5.45221 0.002659 -0.000000 -0.008259 2.97784 0.00000 8.79699 -0.006552 -0.000000 0.008020 15.89126 0.00000 0.53744 0.006552 -0.000000 -0.008020 22.85889 4.94873 7.82331 -0.002411 -0.005128 -0.001140 15.74034 4.94873 1.40878 0.002411 -0.005128 0.001140 5.87527 3.05169 1.45995 0.002411 0.005128 0.001140 12.99383 3.05169 7.87448 -0.002411 0.005128 -0.001140 9.43455 0.00000 4.66722 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50202 4.00021 4.69280 0.000000 -0.000000 0.000000 14.36708 4.00021 4.64163 0.000000 -0.000000 0.000000 19.54862 4.00433 2.20502 0.007217 0.006169 -0.011180 19.05062 4.00433 7.02707 -0.007217 0.006169 0.011180 9.18555 3.99608 7.07824 -0.007217 -0.006169 0.011180 9.68355 3.99608 2.25619 0.007217 -0.006169 -0.011180 21.18558 5.28424 4.76971 -0.025916 0.011587 -0.009458 17.41366 5.28424 4.46238 0.025916 0.011587 0.009458 7.54859 2.71618 4.51355 0.025916 -0.011587 0.009458 11.32051 2.71618 4.82088 -0.025916 -0.011587 -0.009458 16.93561 2.72902 9.22821 -0.010544 -0.030213 -0.013198 21.66363 2.72902 0.00387 0.010544 -0.030213 0.013198 11.79856 5.27140 0.05504 0.010544 0.030213 0.013198 7.07054 5.27140 9.27939 -0.010544 0.030213 -0.013198 3.84187 0.00000 2.57933 -0.003219 -0.000000 0.006367 15.02723 0.00000 6.75510 0.003219 -0.000000 -0.006367 2.23060 0.00000 5.76234 -0.009337 -0.000000 0.006074 16.63850 0.00000 3.57209 0.009337 -0.000000 -0.006074 23.22638 6.21667 1.15280 0.000368 0.007182 0.002154 15.37286 6.21667 8.07929 -0.000368 0.007182 -0.002154 5.50779 1.78375 8.13046 -0.000368 -0.007182 -0.002154 13.36131 1.78375 1.20397 0.000368 -0.007182 0.002154 20.32985 3.84854 8.58583 -0.010005 0.046175 -0.039330 18.26939 3.84854 0.64626 0.010005 0.046175 0.039330 8.40432 4.15188 0.69743 0.010005 -0.046175 0.039330 10.46478 4.15188 8.63700 -0.010005 -0.046175 -0.039330 20.76888 4.15755 3.90160 0.008014 0.000401 -0.000194 17.83036 4.15755 5.33049 -0.008014 0.000401 0.000194 7.96529 3.84286 5.38166 -0.008014 -0.000401 0.000194 10.90381 3.84286 3.95277 0.008014 -0.000401 -0.000194 20.60765 5.12392 6.11659 0.019438 0.018254 -0.017623 17.99159 5.12392 3.11550 -0.019438 0.018254 0.017623 8.12652 2.87650 3.16667 -0.019438 -0.018254 0.017623 10.74258 2.87650 6.16776 0.019438 -0.018254 -0.017623 20.74010 6.58259 4.15342 0.059046 -0.050763 0.026602 17.85914 6.58259 5.07867 -0.059046 -0.050763 -0.026602 7.99407 1.41783 5.12984 -0.059046 0.050763 -0.026602 10.87503 1.41783 4.20459 0.059046 0.050763 0.026602 20.28863 1.43639 8.87255 -0.006706 -0.036445 -0.018472 18.31061 1.43639 0.35953 0.006706 -0.036445 0.018472 8.44554 6.56403 0.41071 0.006706 0.036445 0.018472 10.42356 6.56403 8.92372 -0.006706 0.036445 -0.018472 21.13408 2.92966 1.38678 -0.010272 0.010475 0.059158 17.46516 2.92966 7.84531 0.010272 0.010475 -0.059158 7.60009 5.07076 7.89648 0.010272 -0.010475 -0.059158 11.26901 5.07076 1.43795 -0.010272 -0.010475 0.059158 22.67274 5.35327 4.86764 -0.051829 0.024238 -0.007262 15.92650 5.35327 4.36444 0.051829 0.024238 0.007262 6.06143 2.64715 4.41561 0.051829 -0.024238 0.007262 12.80767 2.64715 4.91882 -0.051829 -0.024238 -0.007262 3.40434 2.68669 0.12216 0.002994 0.001393 -0.005907 15.46476 2.68669 9.21227 -0.002994 0.001393 0.005907 25.32983 5.31373 9.16110 -0.002994 -0.001393 0.005907 13.26941 5.31373 0.07099 0.002994 -0.001393 -0.005907 0.68592 0.00000 1.96586 -0.005117 -0.000000 0.064934 18.18318 0.00000 7.36857 0.005117 -0.000000 -0.064934 9.97092 0.00000 6.62287 0.021324 -0.000000 0.025182 8.89818 0.00000 2.71156 -0.021324 -0.000000 -0.025182 3.60983 2.74679 6.08328 0.002153 0.021811 -0.005620 15.25927 2.74679 3.25115 -0.002153 0.021811 0.005620 25.12434 5.25363 3.19998 -0.002153 -0.021811 0.005620 13.47490 5.25363 6.03211 0.002153 -0.021811 -0.005620 20.25241 5.82235 1.52556 0.024680 0.001450 -0.018981 18.34683 5.82235 7.70653 -0.024680 0.001450 0.018981 8.48176 2.17807 7.75770 -0.024680 -0.001450 0.018981 10.38734 2.17807 1.57673 0.024680 -0.001450 -0.018981 19.74885 2.27672 6.11011 0.035414 -0.014704 -0.021871 18.85039 2.27672 3.12198 -0.035414 -0.014704 0.021871 8.98532 5.72370 3.17315 -0.035414 0.014704 0.021871 9.88378 5.72370 6.16128 0.035414 0.014704 -0.021871 3.59013 2.98953 3.17460 -0.013538 -0.004911 -0.011200 15.27897 2.98953 6.15983 0.013538 -0.004911 0.011200 25.14404 5.01089 6.10866 0.013538 0.004911 0.011200 13.45520 5.01089 3.12342 -0.013538 0.004911 -0.011200 12.25446 0.00000 7.86451 0.014339 -0.000000 0.027334 6.61464 0.00000 1.46992 -0.014339 -0.000000 -0.027334 1.64927 0.00000 2.16733 -0.022777 -0.000000 -0.007483 17.21983 0.00000 7.16710 0.022777 -0.000000 0.007483 0.23064 0.00000 2.82519 0.008395 -0.000000 -0.046063 18.63846 0.00000 6.50924 -0.008395 -0.000000 0.046063 10.89384 0.00000 7.01008 -0.035906 -0.000000 -0.008294 7.97526 0.00000 2.32435 0.035906 -0.000000 0.008294 9.38475 0.00000 7.39846 0.019316 -0.000000 -0.010458 9.48435 0.00000 1.93597 -0.019316 -0.000000 0.010458 4.23821 2.44620 6.80872 0.011948 -0.003762 0.025349 14.63089 2.44620 2.52571 -0.011948 -0.003762 -0.025349 24.49596 5.55422 2.47454 -0.011948 0.003762 -0.025349 14.10328 5.55422 6.75755 0.011948 0.003762 0.025349 3.08131 1.93957 5.85424 -0.011347 -0.015130 -0.008603 15.78779 1.93957 3.48019 0.011347 -0.015130 0.008603 25.65286 6.06084 3.42902 0.011347 0.015130 0.008603 12.94638 6.06084 5.80307 -0.011347 0.015130 -0.008603 21.14165 5.78123 1.09365 -0.017883 -0.010640 -0.004206 17.45759 5.78123 8.13843 0.017883 -0.010640 0.004206 7.59252 2.21919 8.18961 0.017883 0.010640 0.004206 11.27658 2.21919 1.14482 -0.017883 0.010640 -0.004206 20.44312 6.27122 2.38518 -0.009120 0.004049 0.019321 18.15612 6.27122 6.84690 0.009120 0.004049 -0.019321 8.29105 1.72919 6.89807 0.009120 -0.004049 -0.019321 10.57805 1.72919 2.43636 -0.009120 -0.004049 0.019321 20.31564 2.38989 5.32138 -0.027603 0.009234 0.013003 18.28360 2.38989 3.91071 0.027603 0.009234 -0.013003 8.41853 5.61053 3.96188 0.027603 -0.009234 -0.013003 10.45057 5.61053 5.37255 -0.027603 -0.009234 0.013003 20.23268 1.69123 6.73077 0.001176 0.009750 -0.024529 18.36656 1.69123 2.50131 -0.001176 0.009750 0.024529 8.50149 6.30918 2.55248 -0.001176 -0.009750 0.024529 10.36761 6.30918 6.78195 0.001176 -0.009750 -0.024529 3.66780 2.00533 3.10442 0.011031 -0.010720 0.004869 15.20130 2.00533 6.23001 -0.011031 -0.010720 -0.004869 25.06637 5.99509 6.17884 -0.011031 0.010720 -0.004869 13.53287 5.99509 3.05325 0.011031 0.010720 0.004869 22.48443 3.19468 2.58441 -0.002892 0.011102 0.000749 16.11481 3.19468 6.64768 0.002892 0.011102 -0.000749 6.24974 4.80574 6.69885 0.002892 -0.011102 -0.000749 12.61936 4.80574 2.63558 -0.002892 -0.011102 0.000749 13.20149 0.00000 7.56305 0.002170 -0.000000 -0.004193 5.66761 0.00000 1.77138 -0.002170 -0.000000 0.004193 12.23265 0.00000 8.84623 -0.005627 -0.000000 -0.009844 6.63645 0.00000 0.48820 0.005627 -0.000000 0.009844 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2334913739 eV energy without entropy= -689.2334913739 energy(sigma->0) = -689.23349137 d Force = 0.1418175E-02[ 0.710E-03, 0.213E-02] d Energy = 0.1602684E-02-0.185E-03 d Force =-0.3098668E+01[-0.310E+01,-0.310E+01] d Ewald =-0.4031484E+01 0.933E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1001231E-01 (-0.8073373E+00) number of electron 559.9999971 magnetization augmentation part 35.1196476 magnetization free energy = -0.676533378381E+03 energy without entropy= -0.676533378381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1573864E-01 (-0.1728834E-01) number of electron 559.9999971 magnetization augmentation part 35.1123317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8441 0.8441 free energy = -0.676549117016E+03 energy without entropy= -0.676549117016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5420455E-03 (-0.3284478E-03) number of electron 559.9999971 magnetization augmentation part 35.1110916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5410 0.9973 2.0847 free energy = -0.676548574971E+03 energy without entropy= -0.676548574971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2861158E-04 (-0.2938116E-03) number of electron 559.9999971 magnetization augmentation part 35.1125192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3549 2.2939 0.9750 0.7957 free energy = -0.676548603582E+03 energy without entropy= -0.676548603582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1381784E-04 (-0.5162370E-04) number of electron 559.9999971 magnetization augmentation part 35.1123454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3294 2.5268 1.0033 1.0033 0.7842 free energy = -0.676548617400E+03 energy without entropy= -0.676548617400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8939358E-05 (-0.1149465E-04) number of electron 559.9999971 magnetization augmentation part 35.1120419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3090 2.5202 0.9185 0.9185 1.0938 1.0938 free energy = -0.676548608461E+03 energy without entropy= -0.676548608461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.7858143E-05 (-0.1936343E-05) number of electron 559.9999971 magnetization augmentation part 35.1120419 magnetization free energy = -0.676548600603E+03 energy without entropy= -0.676548600603E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2920 2 -35.2920 3 -34.8822 4 -34.8822 5 -34.8034 6 -34.8034 7 -34.8034 8 -34.8034 9 -38.8935 10 -38.9005 11 -38.8465 12 -38.8465 13 -38.8389 14 -38.8389 15 -38.8389 16 -38.8389 17 -95.0533 18 -95.0533 19 -95.0533 20 -95.0533 21 -94.6489 22 -94.6489 23 -94.6489 24 -94.6489 25 -93.7676 26 -93.7676 27 -93.2561 28 -93.2561 29 -93.1068 30 -93.1068 31 -93.1068 32 -93.1068 33 -74.2578 34 -74.2578 35 -74.2578 36 -74.2578 37 -74.5872 38 -74.5871 39 -74.5872 40 -74.5871 41 -74.5236 42 -74.5236 43 -74.5236 44 -74.5236 45 -74.7161 46 -74.7161 47 -74.7161 48 -74.7161 49 -74.3391 50 -74.3391 51 -74.3391 52 -74.3391 53 -74.3382 54 -74.3382 55 -74.3382 56 -74.3382 57 -74.6325 58 -74.6325 59 -74.6325 60 -74.6325 61 -73.9810 62 -73.9810 63 -73.9810 64 -73.9810 65 -75.0085 66 -75.0085 67 -74.6868 68 -74.6868 69 -74.9620 70 -74.9620 71 -74.9620 72 -74.9620 73 -74.6762 74 -74.6762 75 -74.6762 76 -74.6762 77 -75.2908 78 -75.2908 79 -75.2908 80 -75.2908 81 -74.9402 82 -74.9402 83 -74.9402 84 -74.9402 85 -74.9722 86 -74.9722 87 -38.4886 88 -38.4886 89 -38.9048 90 -38.9048 91 -37.8085 92 -37.8085 93 -38.7553 94 -38.7553 95 -38.1118 96 -38.1118 97 -38.1118 98 -38.1118 99 -38.4415 100 -38.4416 101 -38.4415 102 -38.4416 103 -38.0425 104 -38.0424 105 -38.0425 106 -38.0424 107 -38.3106 108 -38.3105 109 -38.3106 110 -38.3105 111 -38.9194 112 -38.9193 113 -38.9194 114 -38.9193 115 -38.8214 116 -38.8214 117 -38.8214 118 -38.8214 119 -38.4385 120 -38.4385 121 -38.4385 122 -38.4385 123 -38.2159 124 -38.2159 125 -38.2159 126 -38.2159 127 -38.4452 128 -38.4452 129 -38.6126 130 -38.6126 E-fermi : -0.0357 XC(G=0): -8.6627 alpha+bet : -7.9115 Fermi energy: -0.0356633775 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0157 2.00000 2 -28.0157 2.00000 3 -27.6263 2.00000 4 -27.6262 2.00000 5 -27.5420 2.00000 6 -27.5420 2.00000 7 -27.5356 2.00000 8 -27.5355 2.00000 9 -23.4808 2.00000 10 -23.4713 2.00000 11 -23.4101 2.00000 12 -23.4069 2.00000 13 -23.1185 2.00000 14 -23.1131 2.00000 15 -23.0602 2.00000 16 -23.0555 2.00000 17 -20.0350 2.00000 18 -20.0120 2.00000 19 -19.9455 2.00000 20 -19.9172 2.00000 21 -19.7948 2.00000 22 -19.7757 2.00000 23 -19.7500 2.00000 24 -19.7476 2.00000 25 -19.6642 2.00000 26 -19.6445 2.00000 27 -19.6313 2.00000 28 -19.6280 2.00000 29 -19.5876 2.00000 30 -19.5846 2.00000 31 -19.5518 2.00000 32 -19.5360 2.00000 33 -19.5357 2.00000 34 -19.5173 2.00000 35 -19.5023 2.00000 36 -19.4871 2.00000 37 -19.3197 2.00000 38 -19.2934 2.00000 39 -19.2493 2.00000 40 -19.2456 2.00000 41 -19.2335 2.00000 42 -19.2234 2.00000 43 -19.2023 2.00000 44 -19.1983 2.00000 45 -19.1946 2.00000 46 -19.1783 2.00000 47 -19.1204 2.00000 48 -19.1138 2.00000 49 -19.0853 2.00000 50 -19.0541 2.00000 51 -18.9493 2.00000 52 -18.9107 2.00000 53 -18.9099 2.00000 54 -18.9068 2.00000 55 -18.8795 2.00000 56 -18.8589 2.00000 57 -18.8569 2.00000 58 -18.8554 2.00000 59 -18.7847 2.00000 60 -18.7673 2.00000 61 -18.7303 2.00000 62 -18.7102 2.00000 63 -13.4436 2.00000 64 -13.4422 2.00000 65 -12.8910 2.00000 66 -12.8845 2.00000 67 -12.8493 2.00000 68 -12.8453 2.00000 69 -12.7457 2.00000 70 -12.7432 2.00000 71 -11.5278 2.00000 72 -11.5277 2.00000 73 -11.5208 2.00000 74 -11.5185 2.00000 75 -11.4883 2.00000 76 -11.4882 2.00000 77 -11.1700 2.00000 78 -11.1640 2.00000 79 -11.1426 2.00000 80 -11.1407 2.00000 81 -11.1360 2.00000 82 -11.1319 2.00000 83 -11.1158 2.00000 84 -11.1150 2.00000 85 -11.0900 2.00000 86 -11.0878 2.00000 87 -11.0639 2.00000 88 -11.0594 2.00000 89 -11.0391 2.00000 90 -11.0350 2.00000 91 -11.0332 2.00000 92 -11.0328 2.00000 93 -11.0234 2.00000 94 -11.0213 2.00000 95 -9.5219 2.00000 96 -9.3432 2.00000 97 -9.3073 2.00000 98 -9.1342 2.00000 99 -9.0160 2.00000 100 -8.7782 2.00000 101 -8.7714 2.00000 102 -8.6316 2.00000 103 -8.1011 2.00000 104 -7.9659 2.00000 105 -7.8226 2.00000 106 -7.7064 2.00000 107 -7.6795 2.00000 108 -7.6741 2.00000 109 -7.6604 2.00000 110 -7.6405 2.00000 111 -7.5992 2.00000 112 -7.5103 2.00000 113 -7.4879 2.00000 114 -7.4726 2.00000 115 -7.4401 2.00000 116 -7.4212 2.00000 117 -7.4031 2.00000 118 -7.3579 2.00000 119 -7.3540 2.00000 120 -7.3039 2.00000 121 -7.2406 2.00000 122 -7.1931 2.00000 123 -7.1476 2.00000 124 -7.0733 2.00000 125 -7.0374 2.00000 126 -6.9691 2.00000 127 -6.9515 2.00000 128 -6.8444 2.00000 129 -6.8019 2.00000 130 -6.7321 2.00000 131 -6.6621 2.00000 132 -6.6555 2.00000 133 -6.6489 2.00000 134 -6.5990 2.00000 135 -6.5651 2.00000 136 -6.5374 2.00000 137 -6.3832 2.00000 138 -6.3702 2.00000 139 -6.3100 2.00000 140 -6.2417 2.00000 141 -6.2178 2.00000 142 -6.1717 2.00000 143 -6.0968 2.00000 144 -6.0863 2.00000 145 -5.9232 2.00000 146 -5.9223 2.00000 147 -5.7349 2.00000 148 -5.6925 2.00000 149 -5.3754 2.00000 150 -5.3393 2.00000 151 -5.1896 2.00000 152 -5.1653 2.00000 153 -4.9665 2.00000 154 -4.8855 2.00000 155 -4.8806 2.00000 156 -4.8380 2.00000 157 -4.7736 2.00000 158 -4.7151 2.00000 159 -4.6963 2.00000 160 -4.6053 2.00000 161 -4.6051 2.00000 162 -4.5836 2.00000 163 -4.4614 2.00000 164 -4.4578 2.00000 165 -4.3461 2.00000 166 -4.3173 2.00000 167 -4.1536 2.00000 168 -4.1383 2.00000 169 -3.8469 2.00000 170 -3.7615 2.00000 171 -3.7478 2.00000 172 -3.7291 2.00000 173 -3.6716 2.00000 174 -3.6275 2.00000 175 -3.5497 2.00000 176 -3.4977 2.00000 177 -3.4919 2.00000 178 -3.4556 2.00000 179 -3.4308 2.00000 180 -3.3686 2.00000 181 -3.2784 2.00000 182 -3.2724 2.00000 183 -3.2284 2.00000 184 -3.2270 2.00000 185 -3.2171 2.00000 186 -3.2009 2.00000 187 -3.1817 2.00000 188 -3.1581 2.00000 189 -3.1226 2.00000 190 -3.0997 2.00000 191 -3.0822 2.00000 192 -2.9996 2.00000 193 -2.9866 2.00000 194 -2.9837 2.00000 195 -2.9034 2.00000 196 -2.8681 2.00000 197 -2.8366 2.00000 198 -2.8282 2.00000 199 -2.8125 2.00000 200 -2.7525 2.00000 201 -2.7429 2.00000 202 -2.7045 2.00000 203 -2.5756 2.00000 204 -2.5532 2.00000 205 -2.5485 2.00000 206 -2.5112 2.00000 207 -2.5051 2.00000 208 -2.4963 2.00000 209 -2.3941 2.00000 210 -2.3686 2.00000 211 -2.3355 2.00000 212 -2.3199 2.00000 213 -2.2732 2.00000 214 -2.2484 2.00000 215 -2.2417 2.00000 216 -2.2417 2.00000 217 -2.1564 2.00000 218 -2.1350 2.00000 219 -2.0757 2.00000 220 -2.0335 2.00000 221 -1.9615 2.00000 222 -1.9544 2.00000 223 -1.9053 2.00000 224 -1.7832 2.00000 225 -1.7789 2.00000 226 -1.7583 2.00000 227 -1.7395 2.00000 228 -1.7173 2.00000 229 -1.6020 2.00000 230 -1.5918 2.00000 231 -1.5634 2.00000 232 -1.5478 2.00000 233 -1.5159 2.00000 234 -1.5080 2.00000 235 -1.4096 2.00000 236 -1.3937 2.00000 237 -1.3628 2.00000 238 -1.2860 2.00000 239 -1.2741 2.00000 240 -1.2494 2.00000 241 -1.2373 2.00000 242 -1.2193 2.00000 243 -1.2172 2.00000 244 -1.2078 2.00000 245 -1.1668 2.00000 246 -1.1197 2.00000 247 -1.1181 2.00000 248 -1.0935 2.00000 249 -1.0779 2.00000 250 -1.0693 2.00000 251 -1.0673 2.00000 252 -1.0005 2.00000 253 -0.9952 2.00000 254 -0.9715 2.00000 255 -0.9445 2.00000 256 -0.9389 2.00000 257 -0.9318 2.00000 258 -0.8946 2.00000 259 -0.8797 2.00000 260 -0.8752 2.00000 261 -0.8639 2.00000 262 -0.8535 2.00000 263 -0.8455 2.00000 264 -0.8271 2.00000 265 -0.8248 2.00000 266 -0.8052 2.00000 267 -0.7562 2.00000 268 -0.7223 2.00000 269 -0.7104 2.00000 270 -0.6943 2.00000 271 -0.6635 2.00000 272 -0.6546 2.00000 273 -0.6452 2.00000 274 -0.6323 2.00000 275 -0.5627 2.00000 276 -0.5452 2.00000 277 -0.5156 2.00000 278 -0.5087 2.00000 279 -0.3712 2.00000 280 -0.3482 2.00000 281 4.6446 0.00000 282 5.7731 0.00000 283 5.9863 0.00000 284 6.2758 0.00000 285 6.3786 0.00000 286 6.5842 0.00000 287 6.6082 0.00000 288 6.7059 0.00000 289 6.8770 0.00000 290 6.9150 0.00000 291 7.0953 0.00000 292 7.1403 0.00000 293 7.1547 0.00000 294 7.2203 0.00000 295 7.3112 0.00000 296 7.3159 0.00000 297 7.3749 0.00000 298 7.3758 0.00000 299 7.6512 0.00000 300 7.6724 0.00000 301 7.6853 0.00000 302 7.6959 0.00000 303 7.7580 0.00000 304 7.7791 0.00000 305 7.7834 0.00000 306 7.8151 0.00000 307 7.8261 0.00000 308 7.8824 0.00000 309 7.9202 0.00000 310 7.9794 0.00000 311 7.9994 0.00000 312 8.0035 0.00000 313 8.0083 0.00000 314 8.0604 0.00000 315 8.1171 0.00000 316 8.1333 0.00000 317 8.1453 0.00000 318 8.1558 0.00000 319 8.2210 0.00000 320 8.2418 0.00000 321 8.2831 0.00000 322 8.2886 0.00000 323 8.3372 0.00000 324 8.4081 0.00000 325 8.4182 0.00000 326 8.4355 0.00000 327 8.4386 0.00000 328 8.4762 0.00000 329 8.5228 0.00000 330 8.5921 0.00000 331 8.6428 0.00000 332 8.6560 0.00000 333 8.6734 0.00000 334 8.7034 0.00000 335 8.7445 0.00000 336 8.7830 0.00000 337 8.8031 0.00000 338 8.8158 0.00000 339 8.9197 0.00000 340 8.9431 0.00000 341 8.9620 0.00000 342 8.9687 0.00000 343 8.9733 0.00000 344 9.0036 0.00000 345 9.0514 0.00000 346 9.1062 0.00000 347 9.1274 0.00000 348 9.1679 0.00000 349 9.1841 0.00000 350 9.1843 0.00000 351 9.2263 0.00000 352 9.2677 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0157 2.00000 2 -28.0157 2.00000 3 -27.6262 2.00000 4 -27.6262 2.00000 5 -27.5420 2.00000 6 -27.5420 2.00000 7 -27.5355 2.00000 8 -27.5355 2.00000 9 -23.4800 2.00000 10 -23.4721 2.00000 11 -23.4109 2.00000 12 -23.4060 2.00000 13 -23.1190 2.00000 14 -23.1126 2.00000 15 -23.0596 2.00000 16 -23.0561 2.00000 17 -20.0346 2.00000 18 -20.0125 2.00000 19 -19.9449 2.00000 20 -19.9180 2.00000 21 -19.7928 2.00000 22 -19.7752 2.00000 23 -19.7507 2.00000 24 -19.7491 2.00000 25 -19.6642 2.00000 26 -19.6404 2.00000 27 -19.6342 2.00000 28 -19.6298 2.00000 29 -19.5864 2.00000 30 -19.5857 2.00000 31 -19.5567 2.00000 32 -19.5373 2.00000 33 -19.5297 2.00000 34 -19.5122 2.00000 35 -19.5074 2.00000 36 -19.4863 2.00000 37 -19.3168 2.00000 38 -19.2958 2.00000 39 -19.2512 2.00000 40 -19.2443 2.00000 41 -19.2347 2.00000 42 -19.2235 2.00000 43 -19.2032 2.00000 44 -19.2030 2.00000 45 -19.1887 2.00000 46 -19.1782 2.00000 47 -19.1189 2.00000 48 -19.1150 2.00000 49 -19.0795 2.00000 50 -19.0593 2.00000 51 -18.9488 2.00000 52 -18.9110 2.00000 53 -18.9106 2.00000 54 -18.9068 2.00000 55 -18.8800 2.00000 56 -18.8579 2.00000 57 -18.8576 2.00000 58 -18.8545 2.00000 59 -18.7846 2.00000 60 -18.7673 2.00000 61 -18.7305 2.00000 62 -18.7102 2.00000 63 -13.4429 2.00000 64 -13.4428 2.00000 65 -12.8883 2.00000 66 -12.8875 2.00000 67 -12.8476 2.00000 68 -12.8470 2.00000 69 -12.7446 2.00000 70 -12.7440 2.00000 71 -11.5281 2.00000 72 -11.5276 2.00000 73 -11.5201 2.00000 74 -11.5192 2.00000 75 -11.4883 2.00000 76 -11.4882 2.00000 77 -11.1675 2.00000 78 -11.1673 2.00000 79 -11.1435 2.00000 80 -11.1434 2.00000 81 -11.1306 2.00000 82 -11.1304 2.00000 83 -11.1175 2.00000 84 -11.1169 2.00000 85 -11.0885 2.00000 86 -11.0885 2.00000 87 -11.0616 2.00000 88 -11.0615 2.00000 89 -11.0376 2.00000 90 -11.0372 2.00000 91 -11.0332 2.00000 92 -11.0330 2.00000 93 -11.0222 2.00000 94 -11.0222 2.00000 95 -9.5148 2.00000 96 -9.3571 2.00000 97 -9.2979 2.00000 98 -9.1553 2.00000 99 -8.9721 2.00000 100 -8.8266 2.00000 101 -8.7527 2.00000 102 -8.6290 2.00000 103 -8.0858 2.00000 104 -7.9902 2.00000 105 -7.8255 2.00000 106 -7.6992 2.00000 107 -7.6861 2.00000 108 -7.6608 2.00000 109 -7.6538 2.00000 110 -7.6523 2.00000 111 -7.5629 2.00000 112 -7.5577 2.00000 113 -7.4695 2.00000 114 -7.4623 2.00000 115 -7.4532 2.00000 116 -7.4035 2.00000 117 -7.3751 2.00000 118 -7.3644 2.00000 119 -7.3443 2.00000 120 -7.3382 2.00000 121 -7.2305 2.00000 122 -7.1645 2.00000 123 -7.1634 2.00000 124 -7.0973 2.00000 125 -7.0253 2.00000 126 -6.9803 2.00000 127 -6.9678 2.00000 128 -6.9249 2.00000 129 -6.7545 2.00000 130 -6.7121 2.00000 131 -6.6734 2.00000 132 -6.6541 2.00000 133 -6.6213 2.00000 134 -6.5742 2.00000 135 -6.5685 2.00000 136 -6.5352 2.00000 137 -6.4232 2.00000 138 -6.3479 2.00000 139 -6.3191 2.00000 140 -6.2343 2.00000 141 -6.2284 2.00000 142 -6.1733 2.00000 143 -6.0914 2.00000 144 -6.0889 2.00000 145 -5.9316 2.00000 146 -5.9127 2.00000 147 -5.7255 2.00000 148 -5.7017 2.00000 149 -5.3655 2.00000 150 -5.3463 2.00000 151 -5.2118 2.00000 152 -5.1619 2.00000 153 -4.9358 2.00000 154 -4.9193 2.00000 155 -4.8418 2.00000 156 -4.8194 2.00000 157 -4.7604 2.00000 158 -4.7497 2.00000 159 -4.6467 2.00000 160 -4.6454 2.00000 161 -4.6047 2.00000 162 -4.6006 2.00000 163 -4.4597 2.00000 164 -4.4504 2.00000 165 -4.3436 2.00000 166 -4.3392 2.00000 167 -4.1621 2.00000 168 -4.1333 2.00000 169 -3.8582 2.00000 170 -3.7752 2.00000 171 -3.7295 2.00000 172 -3.7246 2.00000 173 -3.6618 2.00000 174 -3.6358 2.00000 175 -3.5652 2.00000 176 -3.5285 2.00000 177 -3.4667 2.00000 178 -3.4618 2.00000 179 -3.4242 2.00000 180 -3.3865 2.00000 181 -3.2816 2.00000 182 -3.2380 2.00000 183 -3.2337 2.00000 184 -3.2167 2.00000 185 -3.2056 2.00000 186 -3.1823 2.00000 187 -3.1729 2.00000 188 -3.1603 2.00000 189 -3.1448 2.00000 190 -3.0975 2.00000 191 -3.0783 2.00000 192 -3.0016 2.00000 193 -2.9957 2.00000 194 -2.9647 2.00000 195 -2.9274 2.00000 196 -2.8820 2.00000 197 -2.8735 2.00000 198 -2.8179 2.00000 199 -2.7833 2.00000 200 -2.7350 2.00000 201 -2.7267 2.00000 202 -2.7125 2.00000 203 -2.5612 2.00000 204 -2.5505 2.00000 205 -2.5341 2.00000 206 -2.5249 2.00000 207 -2.5105 2.00000 208 -2.5002 2.00000 209 -2.4055 2.00000 210 -2.3650 2.00000 211 -2.3231 2.00000 212 -2.3222 2.00000 213 -2.2793 2.00000 214 -2.2638 2.00000 215 -2.2237 2.00000 216 -2.2234 2.00000 217 -2.1506 2.00000 218 -2.1382 2.00000 219 -2.1268 2.00000 220 -2.0162 2.00000 221 -1.9610 2.00000 222 -1.9584 2.00000 223 -1.8937 2.00000 224 -1.7935 2.00000 225 -1.7880 2.00000 226 -1.7432 2.00000 227 -1.7417 2.00000 228 -1.7294 2.00000 229 -1.5993 2.00000 230 -1.5966 2.00000 231 -1.5484 2.00000 232 -1.5435 2.00000 233 -1.5269 2.00000 234 -1.4763 2.00000 235 -1.4194 2.00000 236 -1.4023 2.00000 237 -1.3573 2.00000 238 -1.2909 2.00000 239 -1.2842 2.00000 240 -1.2423 2.00000 241 -1.2421 2.00000 242 -1.2212 2.00000 243 -1.2060 2.00000 244 -1.1956 2.00000 245 -1.1663 2.00000 246 -1.1384 2.00000 247 -1.1153 2.00000 248 -1.1035 2.00000 249 -1.0792 2.00000 250 -1.0548 2.00000 251 -1.0399 2.00000 252 -1.0380 2.00000 253 -1.0069 2.00000 254 -0.9690 2.00000 255 -0.9560 2.00000 256 -0.9311 2.00000 257 -0.9298 2.00000 258 -0.9104 2.00000 259 -0.9094 2.00000 260 -0.8759 2.00000 261 -0.8735 2.00000 262 -0.8336 2.00000 263 -0.8149 2.00000 264 -0.8082 2.00000 265 -0.7944 2.00000 266 -0.7858 2.00000 267 -0.7747 2.00000 268 -0.7300 2.00000 269 -0.7121 2.00000 270 -0.7097 2.00000 271 -0.6660 2.00000 272 -0.6572 2.00000 273 -0.6450 2.00000 274 -0.6430 2.00000 275 -0.5652 2.00000 276 -0.5536 2.00000 277 -0.5473 2.00000 278 -0.4468 2.00000 279 -0.3812 2.00000 280 -0.3647 2.00000 281 4.9915 0.00000 282 5.1703 0.00000 283 6.1004 0.00000 284 6.1629 0.00000 285 6.4079 0.00000 286 6.5696 0.00000 287 6.6192 0.00000 288 6.7896 0.00000 289 6.9462 0.00000 290 7.0658 0.00000 291 7.1029 0.00000 292 7.1859 0.00000 293 7.2617 0.00000 294 7.2691 0.00000 295 7.3236 0.00000 296 7.3680 0.00000 297 7.3856 0.00000 298 7.4812 0.00000 299 7.5622 0.00000 300 7.5626 0.00000 301 7.6145 0.00000 302 7.6593 0.00000 303 7.7108 0.00000 304 7.7429 0.00000 305 7.7712 0.00000 306 7.8122 0.00000 307 7.8846 0.00000 308 7.9038 0.00000 309 7.9056 0.00000 310 7.9237 0.00000 311 7.9812 0.00000 312 7.9870 0.00000 313 8.0200 0.00000 314 8.0369 0.00000 315 8.0837 0.00000 316 8.1089 0.00000 317 8.1335 0.00000 318 8.1644 0.00000 319 8.2190 0.00000 320 8.2562 0.00000 321 8.2877 0.00000 322 8.2898 0.00000 323 8.3369 0.00000 324 8.3889 0.00000 325 8.4225 0.00000 326 8.4489 0.00000 327 8.4549 0.00000 328 8.4710 0.00000 329 8.5243 0.00000 330 8.5426 0.00000 331 8.5915 0.00000 332 8.6121 0.00000 333 8.6533 0.00000 334 8.7333 0.00000 335 8.7415 0.00000 336 8.8157 0.00000 337 8.8196 0.00000 338 8.8408 0.00000 339 8.8815 0.00000 340 8.9430 0.00000 341 8.9544 0.00000 342 8.9625 0.00000 343 8.9658 0.00000 344 9.0109 0.00000 345 9.0362 0.00000 346 9.0562 0.00000 347 9.1369 0.00000 348 9.1631 0.00000 349 9.2059 0.00000 350 9.2137 0.00000 351 9.2339 0.00000 352 9.3014 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0157 2.00000 2 -28.0157 2.00000 3 -27.6263 2.00000 4 -27.6262 2.00000 5 -27.5420 2.00000 6 -27.5420 2.00000 7 -27.5356 2.00000 8 -27.5355 2.00000 9 -23.4792 2.00000 10 -23.4729 2.00000 11 -23.4118 2.00000 12 -23.4052 2.00000 13 -23.1195 2.00000 14 -23.1121 2.00000 15 -23.0591 2.00000 16 -23.0567 2.00000 17 -20.0355 2.00000 18 -20.0116 2.00000 19 -19.9451 2.00000 20 -19.9178 2.00000 21 -19.7909 2.00000 22 -19.7751 2.00000 23 -19.7522 2.00000 24 -19.7497 2.00000 25 -19.6645 2.00000 26 -19.6359 2.00000 27 -19.6351 2.00000 28 -19.6345 2.00000 29 -19.5875 2.00000 30 -19.5844 2.00000 31 -19.5603 2.00000 32 -19.5380 2.00000 33 -19.5208 2.00000 34 -19.5145 2.00000 35 -19.5106 2.00000 36 -19.4855 2.00000 37 -19.3125 2.00000 38 -19.2982 2.00000 39 -19.2578 2.00000 40 -19.2382 2.00000 41 -19.2375 2.00000 42 -19.2238 2.00000 43 -19.2065 2.00000 44 -19.2020 2.00000 45 -19.1844 2.00000 46 -19.1800 2.00000 47 -19.1231 2.00000 48 -19.1076 2.00000 49 -19.0754 2.00000 50 -19.0654 2.00000 51 -18.9489 2.00000 52 -18.9112 2.00000 53 -18.9100 2.00000 54 -18.9076 2.00000 55 -18.8806 2.00000 56 -18.8581 2.00000 57 -18.8570 2.00000 58 -18.8539 2.00000 59 -18.7845 2.00000 60 -18.7673 2.00000 61 -18.7307 2.00000 62 -18.7102 2.00000 63 -13.4437 2.00000 64 -13.4421 2.00000 65 -12.8909 2.00000 66 -12.8849 2.00000 67 -12.8485 2.00000 68 -12.8456 2.00000 69 -12.7460 2.00000 70 -12.7426 2.00000 71 -11.5285 2.00000 72 -11.5274 2.00000 73 -11.5199 2.00000 74 -11.5194 2.00000 75 -11.4884 2.00000 76 -11.4881 2.00000 77 -11.1698 2.00000 78 -11.1643 2.00000 79 -11.1421 2.00000 80 -11.1412 2.00000 81 -11.1370 2.00000 82 -11.1313 2.00000 83 -11.1160 2.00000 84 -11.1153 2.00000 85 -11.0896 2.00000 86 -11.0888 2.00000 87 -11.0641 2.00000 88 -11.0591 2.00000 89 -11.0396 2.00000 90 -11.0344 2.00000 91 -11.0341 2.00000 92 -11.0323 2.00000 93 -11.0233 2.00000 94 -11.0214 2.00000 95 -9.5202 2.00000 96 -9.3394 2.00000 97 -9.3003 2.00000 98 -9.1475 2.00000 99 -8.9872 2.00000 100 -8.8180 2.00000 101 -8.8074 2.00000 102 -8.5786 2.00000 103 -8.0920 2.00000 104 -7.9778 2.00000 105 -7.8305 2.00000 106 -7.7296 2.00000 107 -7.6836 2.00000 108 -7.6571 2.00000 109 -7.6546 2.00000 110 -7.6375 2.00000 111 -7.6184 2.00000 112 -7.4877 2.00000 113 -7.4729 2.00000 114 -7.4464 2.00000 115 -7.4382 2.00000 116 -7.4140 2.00000 117 -7.3940 2.00000 118 -7.3684 2.00000 119 -7.3295 2.00000 120 -7.3237 2.00000 121 -7.2293 2.00000 122 -7.1993 2.00000 123 -7.1915 2.00000 124 -7.0949 2.00000 125 -7.0326 2.00000 126 -6.9690 2.00000 127 -6.9375 2.00000 128 -6.8879 2.00000 129 -6.8321 2.00000 130 -6.7385 2.00000 131 -6.6429 2.00000 132 -6.6385 2.00000 133 -6.6223 2.00000 134 -6.5689 2.00000 135 -6.5510 2.00000 136 -6.5396 2.00000 137 -6.4068 2.00000 138 -6.3817 2.00000 139 -6.3162 2.00000 140 -6.2327 2.00000 141 -6.2252 2.00000 142 -6.1682 2.00000 143 -6.1003 2.00000 144 -6.0830 2.00000 145 -5.9419 2.00000 146 -5.9011 2.00000 147 -5.7162 2.00000 148 -5.7102 2.00000 149 -5.3962 2.00000 150 -5.3000 2.00000 151 -5.2326 2.00000 152 -5.1592 2.00000 153 -4.9664 2.00000 154 -4.9055 2.00000 155 -4.8168 2.00000 156 -4.8130 2.00000 157 -4.7728 2.00000 158 -4.7003 2.00000 159 -4.6860 2.00000 160 -4.6253 2.00000 161 -4.6226 2.00000 162 -4.5925 2.00000 163 -4.5294 2.00000 164 -4.3898 2.00000 165 -4.3559 2.00000 166 -4.3455 2.00000 167 -4.1672 2.00000 168 -4.1280 2.00000 169 -3.8735 2.00000 170 -3.7521 2.00000 171 -3.7482 2.00000 172 -3.7184 2.00000 173 -3.6665 2.00000 174 -3.6509 2.00000 175 -3.5329 2.00000 176 -3.5159 2.00000 177 -3.4940 2.00000 178 -3.4413 2.00000 179 -3.4141 2.00000 180 -3.4051 2.00000 181 -3.2964 2.00000 182 -3.2681 2.00000 183 -3.2442 2.00000 184 -3.2161 2.00000 185 -3.1907 2.00000 186 -3.1789 2.00000 187 -3.1646 2.00000 188 -3.1553 2.00000 189 -3.1092 2.00000 190 -3.0975 2.00000 191 -3.0895 2.00000 192 -3.0292 2.00000 193 -3.0107 2.00000 194 -2.9530 2.00000 195 -2.9071 2.00000 196 -2.8787 2.00000 197 -2.8505 2.00000 198 -2.8005 2.00000 199 -2.7936 2.00000 200 -2.7472 2.00000 201 -2.7240 2.00000 202 -2.6949 2.00000 203 -2.5786 2.00000 204 -2.5598 2.00000 205 -2.5430 2.00000 206 -2.5248 2.00000 207 -2.5044 2.00000 208 -2.4814 2.00000 209 -2.4173 2.00000 210 -2.3656 2.00000 211 -2.3398 2.00000 212 -2.2952 2.00000 213 -2.2876 2.00000 214 -2.2695 2.00000 215 -2.2168 2.00000 216 -2.2148 2.00000 217 -2.1924 2.00000 218 -2.1169 2.00000 219 -2.0675 2.00000 220 -2.0434 2.00000 221 -1.9681 2.00000 222 -1.9496 2.00000 223 -1.9078 2.00000 224 -1.8051 2.00000 225 -1.7864 2.00000 226 -1.7742 2.00000 227 -1.7406 2.00000 228 -1.7180 2.00000 229 -1.6038 2.00000 230 -1.5814 2.00000 231 -1.5528 2.00000 232 -1.5337 2.00000 233 -1.5321 2.00000 234 -1.4692 2.00000 235 -1.4136 2.00000 236 -1.3972 2.00000 237 -1.3751 2.00000 238 -1.2888 2.00000 239 -1.2751 2.00000 240 -1.2719 2.00000 241 -1.2531 2.00000 242 -1.2182 2.00000 243 -1.2040 2.00000 244 -1.2008 2.00000 245 -1.1569 2.00000 246 -1.1528 2.00000 247 -1.1037 2.00000 248 -1.1015 2.00000 249 -1.0774 2.00000 250 -1.0685 2.00000 251 -1.0348 2.00000 252 -1.0154 2.00000 253 -0.9863 2.00000 254 -0.9812 2.00000 255 -0.9363 2.00000 256 -0.9353 2.00000 257 -0.9252 2.00000 258 -0.9115 2.00000 259 -0.9092 2.00000 260 -0.9082 2.00000 261 -0.8719 2.00000 262 -0.8466 2.00000 263 -0.8269 2.00000 264 -0.8095 2.00000 265 -0.8048 2.00000 266 -0.7708 2.00000 267 -0.7627 2.00000 268 -0.7253 2.00000 269 -0.6913 2.00000 270 -0.6911 2.00000 271 -0.6868 2.00000 272 -0.6573 2.00000 273 -0.6551 2.00000 274 -0.6416 2.00000 275 -0.5738 2.00000 276 -0.5511 2.00000 277 -0.5449 2.00000 278 -0.4701 2.00000 279 -0.3765 2.00000 280 -0.3487 2.00000 281 5.1708 0.00000 282 5.3883 0.00000 283 5.4385 0.00000 284 5.9702 0.00000 285 6.5098 0.00000 286 6.6590 0.00000 287 6.8554 0.00000 288 6.9165 0.00000 289 6.9628 0.00000 290 7.1253 0.00000 291 7.1391 0.00000 292 7.1396 0.00000 293 7.2320 0.00000 294 7.3431 0.00000 295 7.3487 0.00000 296 7.3844 0.00000 297 7.4026 0.00000 298 7.4517 0.00000 299 7.4846 0.00000 300 7.5447 0.00000 301 7.5585 0.00000 302 7.7128 0.00000 303 7.7533 0.00000 304 7.7610 0.00000 305 7.7674 0.00000 306 7.7930 0.00000 307 7.8318 0.00000 308 7.8911 0.00000 309 7.9455 0.00000 310 7.9455 0.00000 311 7.9505 0.00000 312 7.9506 0.00000 313 8.0398 0.00000 314 8.0478 0.00000 315 8.0497 0.00000 316 8.1163 0.00000 317 8.1366 0.00000 318 8.1380 0.00000 319 8.1670 0.00000 320 8.2404 0.00000 321 8.2430 0.00000 322 8.2455 0.00000 323 8.4140 0.00000 324 8.4363 0.00000 325 8.4369 0.00000 326 8.4538 0.00000 327 8.4631 0.00000 328 8.4679 0.00000 329 8.5381 0.00000 330 8.5738 0.00000 331 8.6199 0.00000 332 8.6802 0.00000 333 8.6831 0.00000 334 8.7662 0.00000 335 8.7733 0.00000 336 8.7790 0.00000 337 8.8033 0.00000 338 8.8086 0.00000 339 8.8273 0.00000 340 8.8514 0.00000 341 8.8680 0.00000 342 8.9057 0.00000 343 8.9170 0.00000 344 9.0467 0.00000 345 9.0560 0.00000 346 9.0594 0.00000 347 9.0676 0.00000 348 9.0863 0.00000 349 9.1079 0.00000 350 9.2236 0.00000 351 9.2295 0.00000 352 9.2709 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0157 2.00000 2 -28.0157 2.00000 3 -27.6263 2.00000 4 -27.6262 2.00000 5 -27.5420 2.00000 6 -27.5420 2.00000 7 -27.5356 2.00000 8 -27.5355 2.00000 9 -23.4805 2.00000 10 -23.4710 2.00000 11 -23.4099 2.00000 12 -23.4067 2.00000 13 -23.1187 2.00000 14 -23.1135 2.00000 15 -23.0603 2.00000 16 -23.0556 2.00000 17 -20.0416 2.00000 18 -20.0193 2.00000 19 -19.9389 2.00000 20 -19.9100 2.00000 21 -19.7900 2.00000 22 -19.7814 2.00000 23 -19.7479 2.00000 24 -19.7453 2.00000 25 -19.6610 2.00000 26 -19.6410 2.00000 27 -19.6335 2.00000 28 -19.6309 2.00000 29 -19.5868 2.00000 30 -19.5842 2.00000 31 -19.5603 2.00000 32 -19.5452 2.00000 33 -19.5316 2.00000 34 -19.5157 2.00000 35 -19.5075 2.00000 36 -19.4696 2.00000 37 -19.3172 2.00000 38 -19.2925 2.00000 39 -19.2492 2.00000 40 -19.2456 2.00000 41 -19.2338 2.00000 42 -19.2229 2.00000 43 -19.2016 2.00000 44 -19.2014 2.00000 45 -19.1971 2.00000 46 -19.1649 2.00000 47 -19.1153 2.00000 48 -19.1149 2.00000 49 -19.0935 2.00000 50 -19.0591 2.00000 51 -18.9485 2.00000 52 -18.9130 2.00000 53 -18.9114 2.00000 54 -18.9087 2.00000 55 -18.8796 2.00000 56 -18.8599 2.00000 57 -18.8591 2.00000 58 -18.8555 2.00000 59 -18.7841 2.00000 60 -18.7665 2.00000 61 -18.7302 2.00000 62 -18.7100 2.00000 63 -13.4462 2.00000 64 -13.4457 2.00000 65 -12.8926 2.00000 66 -12.8870 2.00000 67 -12.8392 2.00000 68 -12.8380 2.00000 69 -12.7462 2.00000 70 -12.7419 2.00000 71 -11.5288 2.00000 72 -11.5282 2.00000 73 -11.5209 2.00000 74 -11.5190 2.00000 75 -11.4910 2.00000 76 -11.4904 2.00000 77 -11.1707 2.00000 78 -11.1649 2.00000 79 -11.1430 2.00000 80 -11.1407 2.00000 81 -11.1362 2.00000 82 -11.1318 2.00000 83 -11.1166 2.00000 84 -11.1164 2.00000 85 -11.0899 2.00000 86 -11.0877 2.00000 87 -11.0641 2.00000 88 -11.0593 2.00000 89 -11.0381 2.00000 90 -11.0352 2.00000 91 -11.0347 2.00000 92 -11.0329 2.00000 93 -11.0236 2.00000 94 -11.0212 2.00000 95 -9.4900 2.00000 96 -9.2994 2.00000 97 -9.2728 2.00000 98 -9.0935 2.00000 99 -9.0398 2.00000 100 -8.8387 2.00000 101 -8.8352 2.00000 102 -8.6804 2.00000 103 -8.0648 2.00000 104 -7.9987 2.00000 105 -7.8817 2.00000 106 -7.7038 2.00000 107 -7.6982 2.00000 108 -7.6663 2.00000 109 -7.6612 2.00000 110 -7.6403 2.00000 111 -7.6011 2.00000 112 -7.5134 2.00000 113 -7.4798 2.00000 114 -7.4754 2.00000 115 -7.4347 2.00000 116 -7.4340 2.00000 117 -7.3871 2.00000 118 -7.3308 2.00000 119 -7.3272 2.00000 120 -7.3020 2.00000 121 -7.2700 2.00000 122 -7.2052 2.00000 123 -7.1234 2.00000 124 -7.0838 2.00000 125 -7.0265 2.00000 126 -6.9220 2.00000 127 -6.9216 2.00000 128 -6.9120 2.00000 129 -6.7431 2.00000 130 -6.7380 2.00000 131 -6.6565 2.00000 132 -6.6561 2.00000 133 -6.6067 2.00000 134 -6.6038 2.00000 135 -6.5632 2.00000 136 -6.5126 2.00000 137 -6.4139 2.00000 138 -6.3367 2.00000 139 -6.2740 2.00000 140 -6.2618 2.00000 141 -6.2611 2.00000 142 -6.1593 2.00000 143 -6.1318 2.00000 144 -6.1121 2.00000 145 -5.9334 2.00000 146 -5.9125 2.00000 147 -5.7340 2.00000 148 -5.6881 2.00000 149 -5.3785 2.00000 150 -5.3112 2.00000 151 -5.1660 2.00000 152 -5.1470 2.00000 153 -5.0009 2.00000 154 -4.8983 2.00000 155 -4.8668 2.00000 156 -4.8143 2.00000 157 -4.7969 2.00000 158 -4.7032 2.00000 159 -4.6878 2.00000 160 -4.6372 2.00000 161 -4.6200 2.00000 162 -4.6044 2.00000 163 -4.4900 2.00000 164 -4.3849 2.00000 165 -4.3221 2.00000 166 -4.2825 2.00000 167 -4.2430 2.00000 168 -4.2145 2.00000 169 -3.8286 2.00000 170 -3.8285 2.00000 171 -3.7841 2.00000 172 -3.6872 2.00000 173 -3.6268 2.00000 174 -3.6004 2.00000 175 -3.5261 2.00000 176 -3.4802 2.00000 177 -3.3888 2.00000 178 -3.3794 2.00000 179 -3.3653 2.00000 180 -3.2993 2.00000 181 -3.2802 2.00000 182 -3.2799 2.00000 183 -3.2162 2.00000 184 -3.2049 2.00000 185 -3.2043 2.00000 186 -3.1844 2.00000 187 -3.1556 2.00000 188 -3.1501 2.00000 189 -3.1403 2.00000 190 -3.1358 2.00000 191 -3.0704 2.00000 192 -3.0582 2.00000 193 -3.0382 2.00000 194 -2.9821 2.00000 195 -2.9312 2.00000 196 -2.9224 2.00000 197 -2.8878 2.00000 198 -2.8675 2.00000 199 -2.8112 2.00000 200 -2.7572 2.00000 201 -2.7526 2.00000 202 -2.6718 2.00000 203 -2.6142 2.00000 204 -2.5988 2.00000 205 -2.5963 2.00000 206 -2.5884 2.00000 207 -2.5213 2.00000 208 -2.5079 2.00000 209 -2.3873 2.00000 210 -2.3764 2.00000 211 -2.3430 2.00000 212 -2.3350 2.00000 213 -2.2505 2.00000 214 -2.2503 2.00000 215 -2.2177 2.00000 216 -2.1915 2.00000 217 -2.1609 2.00000 218 -2.0558 2.00000 219 -2.0064 2.00000 220 -2.0041 2.00000 221 -1.9564 2.00000 222 -1.9499 2.00000 223 -1.8634 2.00000 224 -1.7893 2.00000 225 -1.7652 2.00000 226 -1.7610 2.00000 227 -1.7563 2.00000 228 -1.7537 2.00000 229 -1.5735 2.00000 230 -1.5685 2.00000 231 -1.5502 2.00000 232 -1.5490 2.00000 233 -1.5257 2.00000 234 -1.4924 2.00000 235 -1.4359 2.00000 236 -1.4111 2.00000 237 -1.3625 2.00000 238 -1.3143 2.00000 239 -1.2859 2.00000 240 -1.2495 2.00000 241 -1.2216 2.00000 242 -1.2136 2.00000 243 -1.2082 2.00000 244 -1.2072 2.00000 245 -1.1699 2.00000 246 -1.1433 2.00000 247 -1.1057 2.00000 248 -1.0878 2.00000 249 -1.0792 2.00000 250 -1.0575 2.00000 251 -1.0183 2.00000 252 -1.0173 2.00000 253 -0.9992 2.00000 254 -0.9530 2.00000 255 -0.9440 2.00000 256 -0.9424 2.00000 257 -0.9328 2.00000 258 -0.9304 2.00000 259 -0.9071 2.00000 260 -0.9010 2.00000 261 -0.8694 2.00000 262 -0.8620 2.00000 263 -0.8533 2.00000 264 -0.8348 2.00000 265 -0.8225 2.00000 266 -0.7945 2.00000 267 -0.7616 2.00000 268 -0.7406 2.00000 269 -0.7331 2.00000 270 -0.7319 2.00000 271 -0.7185 2.00000 272 -0.6550 2.00000 273 -0.6393 2.00000 274 -0.6326 2.00000 275 -0.5636 2.00000 276 -0.5441 2.00000 277 -0.5302 2.00000 278 -0.5025 2.00000 279 -0.3743 2.00000 280 -0.3416 2.00000 281 5.1963 0.00000 282 5.4676 0.00000 283 6.2128 0.00000 284 6.2143 0.00000 285 6.3509 0.00000 286 6.4074 0.00000 287 6.5407 0.00000 288 6.7511 0.00000 289 6.7889 0.00000 290 6.8780 0.00000 291 7.0252 0.00000 292 7.0760 0.00000 293 7.1293 0.00000 294 7.1403 0.00000 295 7.2388 0.00000 296 7.2937 0.00000 297 7.3333 0.00000 298 7.3649 0.00000 299 7.4018 0.00000 300 7.5997 0.00000 301 7.6084 0.00000 302 7.6227 0.00000 303 7.7367 0.00000 304 7.7648 0.00000 305 7.7913 0.00000 306 7.8538 0.00000 307 7.8692 0.00000 308 7.9364 0.00000 309 7.9658 0.00000 310 8.0214 0.00000 311 8.0380 0.00000 312 8.0429 0.00000 313 8.0716 0.00000 314 8.0944 0.00000 315 8.1104 0.00000 316 8.1465 0.00000 317 8.2208 0.00000 318 8.2345 0.00000 319 8.2562 0.00000 320 8.2750 0.00000 321 8.3189 0.00000 322 8.3672 0.00000 323 8.3695 0.00000 324 8.3778 0.00000 325 8.5109 0.00000 326 8.5110 0.00000 327 8.5311 0.00000 328 8.5428 0.00000 329 8.5453 0.00000 330 8.5709 0.00000 331 8.6105 0.00000 332 8.7533 0.00000 333 8.7580 0.00000 334 8.7610 0.00000 335 8.7642 0.00000 336 8.7828 0.00000 337 8.8034 0.00000 338 8.8758 0.00000 339 8.8787 0.00000 340 8.9342 0.00000 341 8.9372 0.00000 342 8.9496 0.00000 343 8.9820 0.00000 344 9.0229 0.00000 345 9.0565 0.00000 346 9.0866 0.00000 347 9.1202 0.00000 348 9.1376 0.00000 349 9.1532 0.00000 350 9.1566 0.00000 351 9.2386 0.00000 352 9.2706 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0157 2.00000 2 -28.0157 2.00000 3 -27.6262 2.00000 4 -27.6262 2.00000 5 -27.5420 2.00000 6 -27.5420 2.00000 7 -27.5355 2.00000 8 -27.5355 2.00000 9 -23.4798 2.00000 10 -23.4718 2.00000 11 -23.4108 2.00000 12 -23.4059 2.00000 13 -23.1193 2.00000 14 -23.1129 2.00000 15 -23.0598 2.00000 16 -23.0562 2.00000 17 -20.0414 2.00000 18 -20.0197 2.00000 19 -19.9388 2.00000 20 -19.9107 2.00000 21 -19.7880 2.00000 22 -19.7808 2.00000 23 -19.7487 2.00000 24 -19.7474 2.00000 25 -19.6591 2.00000 26 -19.6429 2.00000 27 -19.6337 2.00000 28 -19.6314 2.00000 29 -19.5859 2.00000 30 -19.5857 2.00000 31 -19.5639 2.00000 32 -19.5414 2.00000 33 -19.5315 2.00000 34 -19.5124 2.00000 35 -19.5116 2.00000 36 -19.4695 2.00000 37 -19.3135 2.00000 38 -19.2957 2.00000 39 -19.2511 2.00000 40 -19.2440 2.00000 41 -19.2348 2.00000 42 -19.2232 2.00000 43 -19.2052 2.00000 44 -19.2019 2.00000 45 -19.1922 2.00000 46 -19.1675 2.00000 47 -19.1190 2.00000 48 -19.1097 2.00000 49 -19.0872 2.00000 50 -19.0642 2.00000 51 -18.9499 2.00000 52 -18.9133 2.00000 53 -18.9106 2.00000 54 -18.9090 2.00000 55 -18.8801 2.00000 56 -18.8596 2.00000 57 -18.8594 2.00000 58 -18.8548 2.00000 59 -18.7841 2.00000 60 -18.7667 2.00000 61 -18.7303 2.00000 62 -18.7101 2.00000 63 -13.4462 2.00000 64 -13.4457 2.00000 65 -12.8900 2.00000 66 -12.8898 2.00000 67 -12.8389 2.00000 68 -12.8381 2.00000 69 -12.7440 2.00000 70 -12.7438 2.00000 71 -11.5289 2.00000 72 -11.5285 2.00000 73 -11.5203 2.00000 74 -11.5195 2.00000 75 -11.4908 2.00000 76 -11.4906 2.00000 77 -11.1683 2.00000 78 -11.1682 2.00000 79 -11.1435 2.00000 80 -11.1432 2.00000 81 -11.1309 2.00000 82 -11.1306 2.00000 83 -11.1187 2.00000 84 -11.1181 2.00000 85 -11.0885 2.00000 86 -11.0884 2.00000 87 -11.0617 2.00000 88 -11.0616 2.00000 89 -11.0369 2.00000 90 -11.0366 2.00000 91 -11.0341 2.00000 92 -11.0339 2.00000 93 -11.0223 2.00000 94 -11.0222 2.00000 95 -9.4896 2.00000 96 -9.2993 2.00000 97 -9.2717 2.00000 98 -9.0964 2.00000 99 -9.0312 2.00000 100 -8.8494 2.00000 101 -8.8355 2.00000 102 -8.6766 2.00000 103 -8.0609 2.00000 104 -8.0027 2.00000 105 -7.8793 2.00000 106 -7.7121 2.00000 107 -7.7086 2.00000 108 -7.6618 2.00000 109 -7.6423 2.00000 110 -7.6354 2.00000 111 -7.5801 2.00000 112 -7.5728 2.00000 113 -7.4997 2.00000 114 -7.4585 2.00000 115 -7.4404 2.00000 116 -7.3768 2.00000 117 -7.3747 2.00000 118 -7.3624 2.00000 119 -7.3224 2.00000 120 -7.3030 2.00000 121 -7.2585 2.00000 122 -7.2049 2.00000 123 -7.1342 2.00000 124 -7.0742 2.00000 125 -7.0585 2.00000 126 -6.9136 2.00000 127 -6.9082 2.00000 128 -6.8944 2.00000 129 -6.7804 2.00000 130 -6.7323 2.00000 131 -6.6840 2.00000 132 -6.6712 2.00000 133 -6.5990 2.00000 134 -6.5739 2.00000 135 -6.5524 2.00000 136 -6.5316 2.00000 137 -6.3957 2.00000 138 -6.3038 2.00000 139 -6.2990 2.00000 140 -6.2683 2.00000 141 -6.2574 2.00000 142 -6.1508 2.00000 143 -6.1483 2.00000 144 -6.1116 2.00000 145 -5.9282 2.00000 146 -5.9166 2.00000 147 -5.7199 2.00000 148 -5.7035 2.00000 149 -5.3544 2.00000 150 -5.3205 2.00000 151 -5.1751 2.00000 152 -5.1641 2.00000 153 -4.9582 2.00000 154 -4.9549 2.00000 155 -4.8259 2.00000 156 -4.8051 2.00000 157 -4.7776 2.00000 158 -4.7504 2.00000 159 -4.6643 2.00000 160 -4.6380 2.00000 161 -4.6287 2.00000 162 -4.6094 2.00000 163 -4.4493 2.00000 164 -4.4391 2.00000 165 -4.3204 2.00000 166 -4.2897 2.00000 167 -4.2490 2.00000 168 -4.2077 2.00000 169 -3.8339 2.00000 170 -3.8308 2.00000 171 -3.7811 2.00000 172 -3.6761 2.00000 173 -3.6177 2.00000 174 -3.6126 2.00000 175 -3.5316 2.00000 176 -3.4681 2.00000 177 -3.3848 2.00000 178 -3.3695 2.00000 179 -3.3541 2.00000 180 -3.3275 2.00000 181 -3.3007 2.00000 182 -3.2632 2.00000 183 -3.2329 2.00000 184 -3.2273 2.00000 185 -3.1983 2.00000 186 -3.1721 2.00000 187 -3.1701 2.00000 188 -3.1331 2.00000 189 -3.1225 2.00000 190 -3.1117 2.00000 191 -3.0800 2.00000 192 -3.0608 2.00000 193 -3.0338 2.00000 194 -2.9762 2.00000 195 -2.9304 2.00000 196 -2.9060 2.00000 197 -2.8750 2.00000 198 -2.8637 2.00000 199 -2.7777 2.00000 200 -2.7726 2.00000 201 -2.7470 2.00000 202 -2.7411 2.00000 203 -2.6176 2.00000 204 -2.6151 2.00000 205 -2.5933 2.00000 206 -2.5743 2.00000 207 -2.5208 2.00000 208 -2.5093 2.00000 209 -2.3791 2.00000 210 -2.3471 2.00000 211 -2.3394 2.00000 212 -2.3392 2.00000 213 -2.2652 2.00000 214 -2.2587 2.00000 215 -2.1987 2.00000 216 -2.1941 2.00000 217 -2.1723 2.00000 218 -2.0723 2.00000 219 -2.0302 2.00000 220 -1.9745 2.00000 221 -1.9642 2.00000 222 -1.9414 2.00000 223 -1.8699 2.00000 224 -1.7833 2.00000 225 -1.7772 2.00000 226 -1.7726 2.00000 227 -1.7657 2.00000 228 -1.7482 2.00000 229 -1.5804 2.00000 230 -1.5622 2.00000 231 -1.5543 2.00000 232 -1.5441 2.00000 233 -1.5000 2.00000 234 -1.4866 2.00000 235 -1.4401 2.00000 236 -1.4060 2.00000 237 -1.3673 2.00000 238 -1.3235 2.00000 239 -1.2829 2.00000 240 -1.2440 2.00000 241 -1.2223 2.00000 242 -1.2170 2.00000 243 -1.2093 2.00000 244 -1.2054 2.00000 245 -1.1591 2.00000 246 -1.1481 2.00000 247 -1.1235 2.00000 248 -1.0813 2.00000 249 -1.0800 2.00000 250 -1.0519 2.00000 251 -1.0250 2.00000 252 -1.0120 2.00000 253 -1.0064 2.00000 254 -0.9747 2.00000 255 -0.9507 2.00000 256 -0.9398 2.00000 257 -0.9297 2.00000 258 -0.9217 2.00000 259 -0.9141 2.00000 260 -0.9013 2.00000 261 -0.8580 2.00000 262 -0.8538 2.00000 263 -0.8370 2.00000 264 -0.8212 2.00000 265 -0.8042 2.00000 266 -0.7955 2.00000 267 -0.7768 2.00000 268 -0.7339 2.00000 269 -0.7327 2.00000 270 -0.7325 2.00000 271 -0.7165 2.00000 272 -0.6626 2.00000 273 -0.6486 2.00000 274 -0.6398 2.00000 275 -0.5686 2.00000 276 -0.5666 2.00000 277 -0.5523 2.00000 278 -0.4436 2.00000 279 -0.3771 2.00000 280 -0.3630 2.00000 281 5.3668 0.00000 282 5.6925 0.00000 283 5.7837 0.00000 284 5.8702 0.00000 285 6.4070 0.00000 286 6.4639 0.00000 287 6.5902 0.00000 288 6.7162 0.00000 289 6.7535 0.00000 290 6.9080 0.00000 291 7.1004 0.00000 292 7.1116 0.00000 293 7.1375 0.00000 294 7.2617 0.00000 295 7.2664 0.00000 296 7.3813 0.00000 297 7.3830 0.00000 298 7.4645 0.00000 299 7.4981 0.00000 300 7.5177 0.00000 301 7.5856 0.00000 302 7.6566 0.00000 303 7.6716 0.00000 304 7.7997 0.00000 305 7.8316 0.00000 306 7.8519 0.00000 307 7.8718 0.00000 308 7.9033 0.00000 309 7.9193 0.00000 310 7.9549 0.00000 311 8.0118 0.00000 312 8.0142 0.00000 313 8.0620 0.00000 314 8.1144 0.00000 315 8.1157 0.00000 316 8.1511 0.00000 317 8.1847 0.00000 318 8.1944 0.00000 319 8.2482 0.00000 320 8.2738 0.00000 321 8.3561 0.00000 322 8.3674 0.00000 323 8.3897 0.00000 324 8.3979 0.00000 325 8.4535 0.00000 326 8.4571 0.00000 327 8.5131 0.00000 328 8.5164 0.00000 329 8.5530 0.00000 330 8.5779 0.00000 331 8.6272 0.00000 332 8.6485 0.00000 333 8.6941 0.00000 334 8.7061 0.00000 335 8.7543 0.00000 336 8.7810 0.00000 337 8.8067 0.00000 338 8.8426 0.00000 339 8.8478 0.00000 340 8.9462 0.00000 341 8.9535 0.00000 342 9.0114 0.00000 343 9.0278 0.00000 344 9.0450 0.00000 345 9.0857 0.00000 346 9.1069 0.00000 347 9.1494 0.00000 348 9.1548 0.00000 349 9.1652 0.00000 350 9.1802 0.00000 351 9.2082 0.00000 352 9.2915 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0157 2.00000 2 -28.0157 2.00000 3 -27.6263 2.00000 4 -27.6262 2.00000 5 -27.5420 2.00000 6 -27.5420 2.00000 7 -27.5356 2.00000 8 -27.5355 2.00000 9 -23.4790 2.00000 10 -23.4726 2.00000 11 -23.4117 2.00000 12 -23.4051 2.00000 13 -23.1199 2.00000 14 -23.1124 2.00000 15 -23.0593 2.00000 16 -23.0568 2.00000 17 -20.0423 2.00000 18 -20.0187 2.00000 19 -19.9392 2.00000 20 -19.9101 2.00000 21 -19.7861 2.00000 22 -19.7810 2.00000 23 -19.7505 2.00000 24 -19.7480 2.00000 25 -19.6571 2.00000 26 -19.6450 2.00000 27 -19.6332 2.00000 28 -19.6316 2.00000 29 -19.5875 2.00000 30 -19.5842 2.00000 31 -19.5649 2.00000 32 -19.5388 2.00000 33 -19.5320 2.00000 34 -19.5137 2.00000 35 -19.5119 2.00000 36 -19.4691 2.00000 37 -19.3091 2.00000 38 -19.2980 2.00000 39 -19.2576 2.00000 40 -19.2383 2.00000 41 -19.2366 2.00000 42 -19.2232 2.00000 43 -19.2084 2.00000 44 -19.2005 2.00000 45 -19.1885 2.00000 46 -19.1708 2.00000 47 -19.1222 2.00000 48 -19.1018 2.00000 49 -19.0846 2.00000 50 -19.0689 2.00000 51 -18.9490 2.00000 52 -18.9131 2.00000 53 -18.9122 2.00000 54 -18.9095 2.00000 55 -18.8808 2.00000 56 -18.8598 2.00000 57 -18.8585 2.00000 58 -18.8542 2.00000 59 -18.7839 2.00000 60 -18.7668 2.00000 61 -18.7304 2.00000 62 -18.7101 2.00000 63 -13.4466 2.00000 64 -13.4453 2.00000 65 -12.8922 2.00000 66 -12.8875 2.00000 67 -12.8400 2.00000 68 -12.8368 2.00000 69 -12.7462 2.00000 70 -12.7417 2.00000 71 -11.5289 2.00000 72 -11.5286 2.00000 73 -11.5217 2.00000 74 -11.5182 2.00000 75 -11.4908 2.00000 76 -11.4906 2.00000 77 -11.1706 2.00000 78 -11.1651 2.00000 79 -11.1426 2.00000 80 -11.1412 2.00000 81 -11.1370 2.00000 82 -11.1312 2.00000 83 -11.1175 2.00000 84 -11.1159 2.00000 85 -11.0895 2.00000 86 -11.0887 2.00000 87 -11.0644 2.00000 88 -11.0588 2.00000 89 -11.0384 2.00000 90 -11.0355 2.00000 91 -11.0349 2.00000 92 -11.0325 2.00000 93 -11.0236 2.00000 94 -11.0209 2.00000 95 -9.4891 2.00000 96 -9.2988 2.00000 97 -9.2699 2.00000 98 -9.0999 2.00000 99 -9.0241 2.00000 100 -8.8512 2.00000 101 -8.8444 2.00000 102 -8.6719 2.00000 103 -8.0651 2.00000 104 -7.9960 2.00000 105 -7.8782 2.00000 106 -7.7360 2.00000 107 -7.6979 2.00000 108 -7.6551 2.00000 109 -7.6490 2.00000 110 -7.6262 2.00000 111 -7.6202 2.00000 112 -7.5053 2.00000 113 -7.4902 2.00000 114 -7.4781 2.00000 115 -7.4331 2.00000 116 -7.4221 2.00000 117 -7.3716 2.00000 118 -7.3301 2.00000 119 -7.3234 2.00000 120 -7.3112 2.00000 121 -7.2592 2.00000 122 -7.1863 2.00000 123 -7.1587 2.00000 124 -7.0993 2.00000 125 -7.0236 2.00000 126 -6.9081 2.00000 127 -6.9024 2.00000 128 -6.8951 2.00000 129 -6.8002 2.00000 130 -6.7497 2.00000 131 -6.6484 2.00000 132 -6.6443 2.00000 133 -6.6403 2.00000 134 -6.6332 2.00000 135 -6.5308 2.00000 136 -6.5052 2.00000 137 -6.3818 2.00000 138 -6.3047 2.00000 139 -6.2987 2.00000 140 -6.2667 2.00000 141 -6.2568 2.00000 142 -6.1773 2.00000 143 -6.1288 2.00000 144 -6.1106 2.00000 145 -5.9444 2.00000 146 -5.8952 2.00000 147 -5.7225 2.00000 148 -5.7101 2.00000 149 -5.3689 2.00000 150 -5.2654 2.00000 151 -5.2103 2.00000 152 -5.1598 2.00000 153 -4.9826 2.00000 154 -4.9485 2.00000 155 -4.8416 2.00000 156 -4.8053 2.00000 157 -4.7827 2.00000 158 -4.6824 2.00000 159 -4.6813 2.00000 160 -4.6445 2.00000 161 -4.6264 2.00000 162 -4.6082 2.00000 163 -4.4954 2.00000 164 -4.4209 2.00000 165 -4.3138 2.00000 166 -4.2977 2.00000 167 -4.2454 2.00000 168 -4.2123 2.00000 169 -3.8342 2.00000 170 -3.8244 2.00000 171 -3.7921 2.00000 172 -3.6719 2.00000 173 -3.6316 2.00000 174 -3.6067 2.00000 175 -3.4940 2.00000 176 -3.4610 2.00000 177 -3.3983 2.00000 178 -3.3629 2.00000 179 -3.3614 2.00000 180 -3.3215 2.00000 181 -3.2891 2.00000 182 -3.2881 2.00000 183 -3.2481 2.00000 184 -3.2161 2.00000 185 -3.1866 2.00000 186 -3.1794 2.00000 187 -3.1466 2.00000 188 -3.1315 2.00000 189 -3.1103 2.00000 190 -3.1098 2.00000 191 -3.0911 2.00000 192 -3.0682 2.00000 193 -3.0279 2.00000 194 -3.0046 2.00000 195 -2.9425 2.00000 196 -2.9351 2.00000 197 -2.8670 2.00000 198 -2.8310 2.00000 199 -2.7809 2.00000 200 -2.7558 2.00000 201 -2.7409 2.00000 202 -2.7360 2.00000 203 -2.6239 2.00000 204 -2.6144 2.00000 205 -2.6003 2.00000 206 -2.5638 2.00000 207 -2.5141 2.00000 208 -2.5003 2.00000 209 -2.4173 2.00000 210 -2.3465 2.00000 211 -2.3345 2.00000 212 -2.3233 2.00000 213 -2.2807 2.00000 214 -2.2477 2.00000 215 -2.2126 2.00000 216 -2.1805 2.00000 217 -2.1627 2.00000 218 -2.0865 2.00000 219 -1.9933 2.00000 220 -1.9923 2.00000 221 -1.9804 2.00000 222 -1.9518 2.00000 223 -1.8728 2.00000 224 -1.8065 2.00000 225 -1.7758 2.00000 226 -1.7654 2.00000 227 -1.7609 2.00000 228 -1.7580 2.00000 229 -1.5736 2.00000 230 -1.5571 2.00000 231 -1.5539 2.00000 232 -1.5469 2.00000 233 -1.4880 2.00000 234 -1.4840 2.00000 235 -1.4323 2.00000 236 -1.4022 2.00000 237 -1.3689 2.00000 238 -1.3090 2.00000 239 -1.2745 2.00000 240 -1.2718 2.00000 241 -1.2436 2.00000 242 -1.2400 2.00000 243 -1.2139 2.00000 244 -1.1996 2.00000 245 -1.1737 2.00000 246 -1.1631 2.00000 247 -1.1071 2.00000 248 -1.0988 2.00000 249 -1.0684 2.00000 250 -1.0314 2.00000 251 -1.0257 2.00000 252 -1.0070 2.00000 253 -0.9842 2.00000 254 -0.9465 2.00000 255 -0.9459 2.00000 256 -0.9404 2.00000 257 -0.9243 2.00000 258 -0.9099 2.00000 259 -0.8968 2.00000 260 -0.8936 2.00000 261 -0.8837 2.00000 262 -0.8810 2.00000 263 -0.8689 2.00000 264 -0.8307 2.00000 265 -0.8155 2.00000 266 -0.7729 2.00000 267 -0.7718 2.00000 268 -0.7387 2.00000 269 -0.7179 2.00000 270 -0.7095 2.00000 271 -0.7047 2.00000 272 -0.6885 2.00000 273 -0.6475 2.00000 274 -0.6403 2.00000 275 -0.5791 2.00000 276 -0.5765 2.00000 277 -0.5451 2.00000 278 -0.4673 2.00000 279 -0.3657 2.00000 280 -0.3513 2.00000 281 5.4510 0.00000 282 5.7188 0.00000 283 5.9405 0.00000 284 5.9646 0.00000 285 6.0519 0.00000 286 6.2223 0.00000 287 6.3280 0.00000 288 6.7383 0.00000 289 6.9982 0.00000 290 6.9992 0.00000 291 7.1461 0.00000 292 7.2042 0.00000 293 7.2123 0.00000 294 7.2612 0.00000 295 7.3334 0.00000 296 7.3849 0.00000 297 7.3940 0.00000 298 7.4221 0.00000 299 7.4513 0.00000 300 7.5667 0.00000 301 7.6353 0.00000 302 7.6577 0.00000 303 7.7479 0.00000 304 7.7524 0.00000 305 7.7857 0.00000 306 7.8484 0.00000 307 7.8714 0.00000 308 7.8897 0.00000 309 7.9463 0.00000 310 7.9592 0.00000 311 8.0031 0.00000 312 8.0508 0.00000 313 8.0579 0.00000 314 8.1027 0.00000 315 8.1383 0.00000 316 8.1584 0.00000 317 8.1742 0.00000 318 8.2153 0.00000 319 8.2228 0.00000 320 8.2365 0.00000 321 8.2893 0.00000 322 8.3350 0.00000 323 8.3506 0.00000 324 8.3646 0.00000 325 8.4306 0.00000 326 8.4331 0.00000 327 8.4547 0.00000 328 8.5435 0.00000 329 8.5596 0.00000 330 8.6349 0.00000 331 8.6378 0.00000 332 8.7064 0.00000 333 8.7204 0.00000 334 8.7485 0.00000 335 8.7655 0.00000 336 8.7840 0.00000 337 8.7994 0.00000 338 8.8729 0.00000 339 8.8811 0.00000 340 8.8875 0.00000 341 8.9161 0.00000 342 8.9239 0.00000 343 8.9813 0.00000 344 9.0321 0.00000 345 9.0506 0.00000 346 9.0986 0.00000 347 9.1848 0.00000 348 9.1877 0.00000 349 9.2101 0.00000 350 9.2127 0.00000 351 9.2451 0.00000 352 9.2906 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.145 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.145 -2.156 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.734 0.000 -0.000 -16.488 0.000 -0.000 -0.001 -0.001 0.000 -16.736 0.001 0.000 -16.490 0.001 -0.001 -0.001 -0.000 0.001 -16.735 -0.000 0.001 -16.489 0.000 0.000 -16.488 0.000 -0.000 -16.238 0.000 -0.000 -0.001 -0.001 0.000 -16.490 0.001 0.000 -16.240 0.001 -0.001 -0.001 -0.000 0.001 -16.489 -0.000 0.001 -16.240 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.019 0.025 0.000 0.000 0.000 -0.001 0.000 -0.006 0.222 0.000 0.090 0.017 0.000 -0.078 -0.003 0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 3.374 0.000 0.000 -1.347 0.000 0.000 0.034 0.010 0.000 0.000 0.000 -0.018 0.090 0.000 3.246 -0.005 0.000 -1.249 0.012 0.000 0.000 0.034 -0.014 -0.006 -0.025 0.017 0.000 -0.005 3.305 0.000 0.012 -1.296 0.000 0.000 -0.019 -0.009 -0.009 0.000 0.000 -1.347 0.000 0.000 1.332 0.000 0.000 -0.027 -0.009 0.000 0.000 0.000 0.019 -0.078 0.000 -1.249 0.012 0.000 1.262 -0.020 0.000 0.000 -0.028 0.014 0.006 0.025 -0.003 0.000 0.012 -1.296 0.000 -0.020 1.298 0.000 0.000 0.014 0.009 0.010 0.000 0.000 0.034 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.001 0.000 0.034 -0.019 0.000 -0.028 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.006 -0.009 0.000 0.006 0.010 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994320 Edisp (eV): -12.68330 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.55293 1159.55293 1159.55293 Ewald -5364.72566 -8308.58181 -7333.99686 -0.00000 0.00000 416.94222 Hartree 5877.42003 3873.32678 4321.38697 0.00000 0.00007 275.16649 E(xc) -2509.68556 -2514.20425 -2511.24127 0.00014 0.00002 1.25186 Local -8800.42844 -4057.01566 -5288.62278 0.00178 -0.00006 -665.34170 n-local -688.21634 -696.45000 -688.73321 -0.01477 -0.00024 -1.71147 augment 157.18403 170.05856 156.69815 -0.00190 -0.00022 -0.95353 Kinetic 10181.66905 10388.78029 10198.92446 0.06248 0.00067 -25.25326 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.78461 -14.79359 -13.49795 -0.00000 0.00000 0.26758 ------------------------------------------------------------------------------------- Total -1.01457 0.67324 0.47045 0.00000 0.00000 0.36820 in kB -1.09158 0.72435 0.50617 0.00000 0.00000 0.39615 external pressure = 0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1489.14 direct lattice vectors reciprocal lattice vectors 19.727403342 0.000000000 -0.106047179 0.050715828 -0.062484364 0.004635711 9.863701671 8.002001907 -0.053023589 0.000000000 0.124968728 0.000000000 -0.862685036 0.000000000 9.437988486 0.000569853 0.000000000 0.106006868 length of vectors 19.727688375 12.701474587 9.477333598 0.080609434 0.124968728 0.106008400 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.128E-04 0.514E+02 0.127E+03 0.163E-10 -.519E+02 0.578E+00 0.000E+00 0.514E+00 -.298E-02 0.522E-06 0.254E-02 0.128E+03 -.128E-04 -.514E+02 -.127E+03 -.159E-10 0.519E+02 -.578E+00 0.000E+00 -.514E+00 0.298E-02 -.522E-06 -.254E-02 -.133E+03 -.568E-05 0.560E+02 0.132E+03 -.276E-11 -.563E+02 0.789E+00 0.169E-20 0.299E+00 0.585E-02 -.184E-06 0.675E-03 0.133E+03 0.568E-05 -.560E+02 -.132E+03 0.463E-11 0.563E+02 -.789E+00 -.169E-20 -.299E+00 -.585E-02 0.184E-06 -.675E-03 -.341E+02 -.766E+02 -.647E+02 0.336E+02 0.760E+02 0.653E+02 0.456E+00 0.600E+00 -.492E+00 -.174E-02 0.873E-03 -.812E-02 0.341E+02 -.766E+02 0.647E+02 -.336E+02 0.760E+02 -.653E+02 -.456E+00 0.600E+00 0.492E+00 0.174E-02 0.873E-03 0.812E-02 0.341E+02 0.766E+02 0.647E+02 -.336E+02 -.760E+02 -.653E+02 -.456E+00 -.600E+00 0.492E+00 0.174E-02 -.873E-03 0.812E-02 -.341E+02 0.766E+02 -.647E+02 0.336E+02 -.760E+02 0.653E+02 0.456E+00 -.600E+00 -.492E+00 -.174E-02 -.873E-03 -.812E-02 -.733E-12 0.742E-14 -.209E-11 0.353E-12 -.124E-12 -.134E-11 -.278E-27 0.000E+00 0.000E+00 0.522E-12 0.945E-13 0.306E-12 0.496E-13 0.112E-12 0.404E-13 0.346E-12 0.129E-12 0.912E-13 -.101E-27 0.000E+00 0.000E+00 0.726E-12 0.160E-12 -.720E-12 -.628E-13 -.310E-13 -.273E-13 -.633E-12 -.921E-14 -.787E-12 -.492E-27 0.000E+00 0.000E+00 0.472E-13 0.440E-12 0.327E-12 -.409E-12 -.353E-12 0.187E-11 -.334E-12 0.219E-12 -.431E-13 -.114E-27 0.000E+00 0.000E+00 -.176E-12 -.247E-12 0.181E-12 -.187E+01 0.206E+01 0.491E+01 0.183E+01 -.193E+01 -.541E+01 0.588E-01 -.980E-01 0.448E+00 -.183E-03 0.922E-03 0.263E-02 0.187E+01 0.206E+01 -.491E+01 -.183E+01 -.193E+01 0.541E+01 -.588E-01 -.980E-01 -.448E+00 0.183E-03 0.922E-03 -.263E-02 0.187E+01 -.206E+01 -.491E+01 -.183E+01 0.193E+01 0.541E+01 -.588E-01 0.980E-01 -.448E+00 0.183E-03 -.922E-03 -.263E-02 -.187E+01 -.206E+01 0.491E+01 0.183E+01 0.193E+01 -.541E+01 0.588E-01 0.980E-01 0.448E+00 -.183E-03 -.922E-03 0.263E-02 -.588E+02 -.161E+01 -.262E+01 0.577E+02 -.950E-01 0.351E+01 0.109E+01 0.182E+01 -.954E+00 -.149E-02 -.333E-03 0.373E-04 0.588E+02 -.161E+01 0.262E+01 -.577E+02 -.950E-01 -.351E+01 -.109E+01 0.182E+01 0.954E+00 0.149E-02 -.333E-03 -.369E-04 0.588E+02 0.161E+01 0.262E+01 -.577E+02 0.950E-01 -.351E+01 -.109E+01 -.182E+01 0.954E+00 0.149E-02 0.333E-03 -.373E-04 -.588E+02 0.161E+01 -.262E+01 0.577E+02 0.950E-01 0.351E+01 0.109E+01 -.182E+01 -.954E+00 -.149E-02 0.333E-03 0.369E-04 0.454E+02 0.337E+01 0.975E+01 -.477E+02 -.249E+01 -.940E+01 0.220E+01 -.961E+00 -.370E+00 -.153E-02 0.341E-02 -.437E-03 -.454E+02 0.337E+01 -.975E+01 0.477E+02 -.249E+01 0.940E+01 -.220E+01 -.961E+00 0.370E+00 0.153E-02 0.341E-02 0.437E-03 -.454E+02 -.337E+01 -.975E+01 0.477E+02 0.249E+01 0.940E+01 -.220E+01 0.961E+00 0.370E+00 0.153E-02 -.341E-02 0.437E-03 0.454E+02 -.337E+01 0.975E+01 -.477E+02 0.249E+01 -.940E+01 0.220E+01 0.961E+00 -.370E+00 -.153E-02 -.341E-02 -.437E-03 0.176E+02 -.643E-05 -.557E+02 -.180E+02 -.274E-11 0.559E+02 0.416E+00 0.000E+00 -.235E+00 0.249E-02 -.424E-06 0.839E-02 -.176E+02 0.643E-05 0.557E+02 0.180E+02 0.341E-11 -.559E+02 -.416E+00 0.000E+00 0.235E+00 -.249E-02 0.424E-06 -.839E-02 0.309E+02 -.713E-05 0.766E+02 -.314E+02 -.149E-10 -.772E+02 0.527E+00 0.000E+00 0.633E+00 0.394E-03 -.966E-07 -.115E-02 -.309E+02 0.713E-05 -.766E+02 0.314E+02 0.151E-10 0.772E+02 -.527E+00 0.000E+00 -.633E+00 -.394E-03 0.966E-07 0.115E-02 0.203E+02 -.804E+02 0.299E+02 -.205E+02 0.806E+02 -.303E+02 0.236E+00 -.122E+00 0.337E+00 -.650E-03 0.167E-03 0.393E-02 -.203E+02 -.804E+02 -.299E+02 0.205E+02 0.806E+02 0.303E+02 -.236E+00 -.122E+00 -.337E+00 0.650E-03 0.167E-03 -.393E-02 -.203E+02 0.804E+02 -.299E+02 0.205E+02 -.806E+02 0.303E+02 -.236E+00 0.122E+00 -.337E+00 0.650E-03 -.167E-03 -.393E-02 0.203E+02 0.804E+02 0.299E+02 -.205E+02 -.806E+02 -.303E+02 0.236E+00 0.122E+00 0.337E+00 -.650E-03 -.167E-03 0.393E-02 0.287E+02 -.215E+03 0.982E+02 -.389E+02 0.250E+03 -.118E+03 0.101E+02 -.355E+02 0.199E+02 0.273E-02 -.153E-02 -.159E-02 -.287E+02 -.215E+03 -.982E+02 0.389E+02 0.250E+03 0.118E+03 -.101E+02 -.355E+02 -.199E+02 -.273E-02 -.153E-02 0.159E-02 -.287E+02 0.215E+03 -.982E+02 0.389E+02 -.250E+03 0.118E+03 -.101E+02 0.355E+02 -.199E+02 -.273E-02 0.153E-02 0.159E-02 0.287E+02 0.215E+03 0.982E+02 -.389E+02 -.250E+03 -.118E+03 0.101E+02 0.355E+02 0.199E+02 0.273E-02 0.153E-02 -.159E-02 0.351E+01 0.224E+03 0.116E+03 -.125E+02 -.259E+03 -.138E+03 0.902E+01 0.357E+02 0.221E+02 -.462E-02 -.384E-04 0.361E-02 -.351E+01 0.224E+03 -.116E+03 0.125E+02 -.259E+03 0.138E+03 -.902E+01 0.357E+02 -.221E+02 0.462E-02 -.386E-04 -.361E-02 -.351E+01 -.224E+03 -.116E+03 0.125E+02 0.259E+03 0.138E+03 -.902E+01 -.357E+02 -.221E+02 0.462E-02 0.384E-04 -.361E-02 0.351E+01 -.224E+03 0.116E+03 -.125E+02 0.259E+03 -.138E+03 0.902E+01 -.357E+02 0.221E+02 -.462E-02 0.386E-04 0.361E-02 0.332E+02 0.247E+01 -.238E+03 -.476E+02 -.326E+01 0.279E+03 0.145E+02 0.785E+00 -.417E+02 -.810E-03 0.129E-02 -.307E-02 -.332E+02 0.247E+01 0.238E+03 0.476E+02 -.326E+01 -.279E+03 -.145E+02 0.785E+00 0.417E+02 0.809E-03 0.129E-02 0.307E-02 -.332E+02 -.247E+01 0.238E+03 0.476E+02 0.326E+01 -.279E+03 -.145E+02 -.785E+00 0.417E+02 0.810E-03 -.129E-02 0.307E-02 0.332E+02 -.247E+01 -.238E+03 -.476E+02 0.326E+01 0.279E+03 0.145E+02 -.785E+00 -.417E+02 -.809E-03 -.129E-02 -.307E-02 -.145E+02 -.201E+03 0.106E+03 0.615E+01 0.234E+03 -.123E+03 0.847E+01 -.338E+02 0.176E+02 -.173E-02 0.359E-03 0.143E-02 0.145E+02 -.201E+03 -.106E+03 -.615E+01 0.234E+03 0.123E+03 -.847E+01 -.338E+02 -.176E+02 0.172E-02 0.358E-03 -.143E-02 0.145E+02 0.201E+03 -.106E+03 -.615E+01 -.234E+03 0.123E+03 -.847E+01 0.338E+02 -.176E+02 0.173E-02 -.359E-03 -.143E-02 -.145E+02 0.201E+03 0.106E+03 0.615E+01 -.234E+03 -.123E+03 0.847E+01 0.338E+02 0.176E+02 -.172E-02 -.358E-03 0.143E-02 0.185E+02 0.198E+03 0.109E+03 -.294E+02 -.231E+03 -.126E+03 0.109E+02 0.331E+02 0.178E+02 0.472E-02 0.625E-02 0.216E-02 -.185E+02 0.198E+03 -.109E+03 0.294E+02 -.231E+03 0.126E+03 -.109E+02 0.331E+02 -.178E+02 -.472E-02 0.625E-02 -.216E-02 -.185E+02 -.198E+03 -.109E+03 0.294E+02 0.231E+03 0.126E+03 -.109E+02 -.331E+02 -.178E+02 -.472E-02 -.625E-02 -.216E-02 0.185E+02 -.198E+03 0.109E+03 -.294E+02 0.231E+03 -.126E+03 0.109E+02 -.331E+02 0.178E+02 0.472E-02 -.625E-02 0.216E-02 0.323E+02 -.175E+01 -.218E+03 -.446E+02 0.294E+01 0.257E+03 0.123E+02 -.115E+01 -.387E+02 0.336E-02 0.388E-02 0.548E-02 -.323E+02 -.175E+01 0.218E+03 0.446E+02 0.294E+01 -.257E+03 -.123E+02 -.115E+01 0.387E+02 -.336E-02 0.388E-02 -.548E-02 -.323E+02 0.175E+01 0.218E+03 0.446E+02 -.294E+01 -.257E+03 -.123E+02 0.115E+01 0.387E+02 -.336E-02 -.388E-02 -.548E-02 0.323E+02 0.175E+01 -.218E+03 -.446E+02 -.294E+01 0.257E+03 0.123E+02 0.115E+01 -.387E+02 0.336E-02 -.388E-02 0.548E-02 -.246E+03 -.491E+02 -.993E+01 0.286E+03 0.556E+02 0.136E+02 -.404E+02 -.648E+01 -.372E+01 0.814E-03 0.394E-03 0.181E-03 0.246E+03 -.491E+02 0.993E+01 -.286E+03 0.556E+02 -.136E+02 0.404E+02 -.648E+01 0.372E+01 -.815E-03 0.394E-03 -.181E-03 0.246E+03 0.491E+02 0.993E+01 -.286E+03 -.556E+02 -.136E+02 0.404E+02 0.648E+01 0.372E+01 -.814E-03 -.394E-03 -.181E-03 -.246E+03 0.491E+02 -.993E+01 0.286E+03 -.556E+02 0.136E+02 -.404E+02 0.648E+01 -.372E+01 0.815E-03 -.394E-03 0.181E-03 -.270E+03 0.182E+02 -.172E+00 0.317E+03 -.194E+02 0.929E+00 -.469E+02 0.118E+01 -.784E+00 -.464E-03 0.293E-02 0.148E-02 0.270E+03 0.182E+02 0.172E+00 -.317E+03 -.194E+02 -.929E+00 0.469E+02 0.118E+01 0.784E+00 0.464E-03 0.293E-02 -.148E-02 0.270E+03 -.182E+02 0.172E+00 -.317E+03 0.194E+02 -.929E+00 0.469E+02 -.118E+01 0.784E+00 0.464E-03 -.293E-02 -.148E-02 -.270E+03 -.182E+02 -.172E+00 0.317E+03 0.194E+02 0.929E+00 -.469E+02 -.118E+01 -.784E+00 -.464E-03 -.293E-02 0.148E-02 -.317E+01 0.888E-05 -.116E+03 -.107E+02 -.611E-11 0.828E+02 0.139E+02 -.271E-19 0.330E+02 -.669E-02 -.111E-06 0.872E-02 0.317E+01 -.888E-05 0.116E+03 0.107E+02 0.687E-11 -.828E+02 -.139E+02 0.271E-19 -.330E+02 0.669E-02 0.111E-06 -.872E-02 0.979E+00 0.409E-05 -.110E+03 -.554E+01 0.130E-11 0.774E+02 0.462E+01 0.000E+00 0.327E+02 0.937E-03 -.869E-07 -.531E-02 -.979E+00 -.409E-05 0.110E+03 0.554E+01 -.196E-11 -.774E+02 -.462E+01 0.000E+00 -.327E+02 -.937E-03 0.869E-07 0.531E-02 0.228E+02 0.533E+02 0.444E+00 -.279E+02 -.210E+02 -.105E+02 0.510E+01 -.323E+02 0.101E+02 0.308E-02 0.588E-03 -.267E-02 -.228E+02 0.533E+02 -.444E+00 0.279E+02 -.210E+02 0.105E+02 -.510E+01 -.323E+02 -.101E+02 -.308E-02 0.589E-03 0.267E-02 -.228E+02 -.533E+02 -.444E+00 0.279E+02 0.210E+02 0.105E+02 -.510E+01 0.323E+02 -.101E+02 -.308E-02 -.588E-03 0.267E-02 0.228E+02 -.533E+02 0.444E+00 -.279E+02 0.210E+02 -.105E+02 0.510E+01 0.323E+02 0.101E+02 0.308E-02 -.589E-03 -.267E-02 0.182E+02 -.105E+03 0.151E+03 -.534E+02 0.984E+02 -.170E+03 0.353E+02 0.675E+01 0.184E+02 -.177E-02 0.337E-02 0.874E-02 -.182E+02 -.105E+03 -.151E+03 0.534E+02 0.984E+02 0.170E+03 -.353E+02 0.675E+01 -.184E+02 0.177E-02 0.337E-02 -.874E-02 -.182E+02 0.105E+03 -.151E+03 0.534E+02 -.984E+02 0.170E+03 -.353E+02 -.675E+01 -.184E+02 0.177E-02 -.337E-02 -.874E-02 0.182E+02 0.105E+03 0.151E+03 -.534E+02 -.984E+02 -.170E+03 0.353E+02 -.675E+01 0.184E+02 -.177E-02 -.337E-02 0.874E-02 0.244E+02 0.123E+03 0.707E+02 -.617E+02 -.113E+03 -.668E+02 0.374E+02 -.100E+02 -.391E+01 0.379E-02 0.108E-01 -.188E-01 -.244E+02 0.123E+03 -.707E+02 0.617E+02 -.113E+03 0.668E+02 -.374E+02 -.100E+02 0.391E+01 -.379E-02 0.108E-01 0.188E-01 -.244E+02 -.123E+03 -.707E+02 0.617E+02 0.113E+03 0.668E+02 -.374E+02 0.100E+02 0.391E+01 -.379E-02 -.108E-01 0.188E-01 0.244E+02 -.123E+03 0.707E+02 -.617E+02 0.113E+03 -.668E+02 0.374E+02 0.100E+02 -.391E+01 0.379E-02 -.108E-01 -.188E-01 -.180E+02 0.350E+02 -.284E+02 0.390E+02 -.129E+02 0.411E+02 -.210E+02 -.221E+02 -.127E+02 0.120E-02 0.340E-02 0.629E-02 0.180E+02 0.350E+02 0.284E+02 -.390E+02 -.129E+02 -.411E+02 0.210E+02 -.221E+02 0.127E+02 -.120E-02 0.340E-02 -.629E-02 0.180E+02 -.350E+02 0.284E+02 -.390E+02 0.129E+02 -.411E+02 0.210E+02 0.221E+02 0.127E+02 -.120E-02 -.340E-02 -.629E-02 -.180E+02 -.350E+02 -.284E+02 0.390E+02 0.129E+02 0.411E+02 -.210E+02 0.221E+02 -.127E+02 0.120E-02 -.340E-02 0.629E-02 0.315E+02 0.197E-04 -.512E+02 -.597E+02 0.421E-11 0.285E+02 0.282E+02 0.000E+00 0.227E+02 0.551E-02 -.113E-06 -.175E-01 -.315E+02 -.197E-04 0.512E+02 0.597E+02 -.393E-11 -.285E+02 -.282E+02 0.000E+00 -.227E+02 -.551E-02 0.113E-06 0.175E-01 -.713E+02 0.671E-05 -.369E+02 0.790E+02 -.115E-11 0.385E+02 -.780E+01 0.000E+00 -.152E+01 0.707E-03 -.266E-07 0.148E-02 0.713E+02 -.671E-05 0.369E+02 -.790E+02 0.129E-11 -.385E+02 0.780E+01 0.000E+00 0.152E+01 -.707E-03 0.266E-07 -.148E-02 0.325E+02 0.513E-06 -.905E+02 -.364E+02 -.165E-11 0.978E+02 0.401E+01 0.000E+00 -.733E+01 -.267E-03 -.305E-07 0.145E-02 -.325E+02 -.513E-06 0.905E+02 0.364E+02 0.174E-11 -.978E+02 -.401E+01 0.000E+00 0.733E+01 0.267E-03 0.305E-07 -.145E-02 -.529E+02 0.408E-05 -.378E+02 0.595E+02 0.508E-12 0.405E+02 -.672E+01 -.169E-20 -.267E+01 0.768E-04 0.497E-08 -.106E-02 0.529E+02 -.408E-05 0.378E+02 -.595E+02 -.601E-12 -.405E+02 0.672E+01 0.169E-20 0.267E+01 -.768E-04 -.497E-08 0.106E-02 0.472E+02 0.972E-06 -.898E+02 -.523E+02 0.359E-12 0.966E+02 0.509E+01 0.000E+00 -.669E+01 0.167E-03 -.308E-07 -.100E-02 -.472E+02 -.972E-06 0.898E+02 0.523E+02 -.483E-12 -.966E+02 -.509E+01 0.000E+00 0.669E+01 -.167E-03 0.308E-07 0.100E-02 -.367E+02 0.276E+02 -.481E+02 0.412E+02 -.296E+02 0.533E+02 -.446E+01 0.195E+01 -.514E+01 0.261E-04 0.238E-03 -.122E-02 0.367E+02 0.276E+02 0.481E+02 -.412E+02 -.296E+02 -.533E+02 0.446E+01 0.195E+01 0.514E+01 -.262E-04 0.238E-03 0.122E-02 0.367E+02 -.276E+02 0.481E+02 -.412E+02 0.296E+02 -.533E+02 0.446E+01 -.195E+01 0.514E+01 -.261E-04 -.238E-03 0.122E-02 -.367E+02 -.276E+02 -.481E+02 0.412E+02 0.296E+02 0.533E+02 -.446E+01 -.195E+01 -.514E+01 0.262E-04 -.238E-03 -.122E-02 0.406E+02 0.658E+02 0.193E+02 -.449E+02 -.720E+02 -.211E+02 0.421E+01 0.614E+01 0.182E+01 0.145E-03 0.386E-03 -.555E-03 -.406E+02 0.658E+02 -.193E+02 0.449E+02 -.720E+02 0.211E+02 -.421E+01 0.614E+01 -.182E+01 -.145E-03 0.386E-03 0.555E-03 -.406E+02 -.658E+02 -.193E+02 0.449E+02 0.720E+02 0.211E+02 -.421E+01 -.614E+01 -.182E+01 -.145E-03 -.386E-03 0.555E-03 0.406E+02 -.658E+02 0.193E+02 -.449E+02 0.720E+02 -.211E+02 0.421E+01 -.614E+01 0.182E+01 0.145E-03 -.386E-03 -.555E-03 -.622E+02 -.184E+02 0.458E+02 0.690E+02 0.181E+02 -.493E+02 -.691E+01 0.341E+00 0.353E+01 -.700E-05 0.264E-03 0.800E-03 0.622E+02 -.184E+02 -.458E+02 -.690E+02 0.181E+02 0.493E+02 0.691E+01 0.341E+00 -.353E+01 0.698E-05 0.264E-03 -.800E-03 0.622E+02 0.184E+02 -.458E+02 -.690E+02 -.181E+02 0.493E+02 0.691E+01 -.341E+00 -.353E+01 0.700E-05 -.264E-03 -.800E-03 -.622E+02 0.184E+02 0.458E+02 0.690E+02 -.181E+02 -.493E+02 -.691E+01 -.341E+00 0.353E+01 -.698E-05 -.264E-03 0.800E-03 -.197E+02 -.456E+02 -.240E+02 0.210E+02 0.492E+02 0.310E+02 -.133E+01 -.359E+01 -.687E+01 -.224E-03 -.501E-04 0.102E-02 0.197E+02 -.456E+02 0.240E+02 -.210E+02 0.492E+02 -.310E+02 0.133E+01 -.359E+01 0.687E+01 0.224E-03 -.502E-04 -.102E-02 0.197E+02 0.456E+02 0.240E+02 -.210E+02 -.492E+02 -.310E+02 0.133E+01 0.359E+01 0.687E+01 0.224E-03 0.501E-04 -.102E-02 -.197E+02 0.456E+02 -.240E+02 0.210E+02 -.492E+02 0.310E+02 -.133E+01 0.359E+01 -.687E+01 -.224E-03 0.502E-04 0.102E-02 -.451E+02 0.205E+02 0.634E+02 0.496E+02 -.194E+02 -.702E+02 -.455E+01 -.116E+01 0.681E+01 -.340E-03 0.883E-03 -.536E-03 0.451E+02 0.205E+02 -.634E+02 -.496E+02 -.194E+02 0.702E+02 0.455E+01 -.116E+01 -.681E+01 0.340E-03 0.883E-03 0.536E-03 0.451E+02 -.205E+02 -.634E+02 -.496E+02 0.194E+02 0.702E+02 0.455E+01 0.116E+01 -.681E+01 0.340E-03 -.883E-03 0.536E-03 -.451E+02 -.205E+02 0.634E+02 0.496E+02 0.194E+02 -.702E+02 -.455E+01 0.116E+01 0.681E+01 -.340E-03 -.883E-03 -.536E-03 -.404E+02 0.589E+02 -.226E+02 0.444E+02 -.639E+02 0.277E+02 -.395E+01 0.496E+01 -.518E+01 0.585E-03 0.496E-03 -.180E-02 0.404E+02 0.589E+02 0.226E+02 -.444E+02 -.639E+02 -.277E+02 0.395E+01 0.496E+01 0.518E+01 -.585E-03 0.496E-03 0.180E-02 0.404E+02 -.589E+02 0.226E+02 -.444E+02 0.639E+02 -.277E+02 0.395E+01 -.496E+01 0.518E+01 -.585E-03 -.496E-03 0.180E-02 -.404E+02 -.589E+02 -.226E+02 0.444E+02 0.639E+02 0.277E+02 -.395E+01 -.496E+01 -.518E+01 0.585E-03 -.496E-03 -.180E-02 -.189E+01 0.803E+02 -.387E+01 0.252E+01 -.880E+02 0.338E+01 -.654E+00 0.766E+01 0.489E+00 0.312E-03 0.139E-03 0.944E-03 0.189E+01 0.803E+02 0.387E+01 -.252E+01 -.880E+02 -.338E+01 0.654E+00 0.766E+01 -.489E+00 -.312E-03 0.139E-03 -.944E-03 0.189E+01 -.803E+02 0.387E+01 -.252E+01 0.880E+02 -.338E+01 0.654E+00 -.766E+01 -.489E+00 -.312E-03 -.139E-03 -.944E-03 -.189E+01 -.803E+02 -.387E+01 0.252E+01 0.880E+02 0.338E+01 -.654E+00 -.766E+01 0.489E+00 0.312E-03 -.139E-03 0.944E-03 0.444E+02 -.103E+02 0.215E+02 -.510E+02 0.120E+02 -.254E+02 0.661E+01 -.173E+01 0.386E+01 -.570E-04 0.505E-03 0.120E-02 -.444E+02 -.103E+02 -.215E+02 0.510E+02 0.120E+02 0.254E+02 -.661E+01 -.173E+01 -.386E+01 0.570E-04 0.505E-03 -.120E-02 -.444E+02 0.103E+02 -.215E+02 0.510E+02 -.120E+02 0.254E+02 -.661E+01 0.173E+01 -.386E+01 0.570E-04 -.505E-03 -.120E-02 0.444E+02 0.103E+02 0.215E+02 -.510E+02 -.120E+02 -.254E+02 0.661E+01 0.173E+01 0.386E+01 -.570E-04 -.505E-03 0.120E-02 -.592E+02 0.624E-05 0.163E+02 0.662E+02 0.261E-13 -.188E+02 -.700E+01 0.000E+00 0.248E+01 -.782E-03 -.217E-07 -.114E-02 0.592E+02 -.624E-05 -.163E+02 -.662E+02 0.157E-13 0.188E+02 0.700E+01 0.000E+00 -.248E+01 0.782E-03 0.217E-07 0.114E-02 0.130E+02 0.179E-05 -.795E+02 -.134E+02 0.702E-12 0.876E+02 0.399E+00 0.424E-21 -.808E+01 0.457E-04 0.188E-07 -.268E-03 -.130E+02 -.179E-05 0.795E+02 0.134E+02 0.105E-12 -.876E+02 -.399E+00 -.424E-21 0.808E+01 -.457E-04 -.188E-07 0.268E-03 ----------------------------------------------------------------------------------------------- -.452E-10 -.238E-10 0.186E-09 -.364E-12 0.200E-12 0.853E-13 0.106E-13 -.178E-13 -.178E-14 0.454E-11 -.917E-11 -.660E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.36805 0.00000 3.87717 -0.001613 -0.000000 0.008306 5.49667 0.00000 5.45477 0.001613 -0.000000 -0.008306 2.97717 0.00000 8.80518 -0.012335 -0.000000 0.013323 15.88755 0.00000 0.52677 0.012335 -0.000000 -0.013323 22.85436 4.94803 7.81975 0.001524 -0.006987 0.003998 15.73776 4.94803 1.40614 -0.001524 -0.006987 -0.003998 5.87406 3.05397 1.45916 -0.001524 0.006987 -0.003998 12.99066 3.05397 7.87278 0.001524 0.006987 0.003998 9.43236 0.00000 4.66597 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50051 4.00100 4.69248 0.000000 -0.000000 -0.000000 14.36421 4.00100 4.63946 0.000000 -0.000000 -0.000000 19.54460 4.00511 2.20052 0.011882 0.000076 -0.031756 19.04752 4.00511 7.02537 -0.011882 0.000076 0.031756 9.18382 3.99689 7.07840 -0.011882 -0.000076 0.031756 9.68090 3.99689 2.25354 0.011882 -0.000076 -0.031756 21.18145 5.28468 4.76754 -0.000927 0.098508 -0.040370 17.41067 5.28468 4.45836 0.000927 0.098508 0.040370 7.54697 2.71733 4.51138 0.000927 -0.098508 0.040370 11.31775 2.71733 4.82056 -0.000927 -0.098508 -0.040370 16.93199 2.72969 9.22487 -0.098189 -0.088753 -0.020823 21.66014 2.72969 0.00102 0.098189 -0.088753 0.020823 11.79643 5.27231 0.05404 0.098189 0.088753 0.020823 7.06828 5.27231 9.27790 -0.098189 0.088753 -0.020823 3.83505 0.00000 2.58847 -0.002865 -0.000000 0.003604 15.02967 0.00000 6.74347 0.002865 -0.000000 -0.003604 2.22748 0.00000 5.77557 -0.011441 -0.000000 0.003210 16.63724 0.00000 3.55637 0.011441 -0.000000 -0.003210 23.22335 6.21913 1.14701 -0.010118 0.007182 -0.005072 15.36878 6.21913 8.07889 0.010118 0.007182 0.005072 5.50507 1.78287 8.13191 0.010118 -0.007182 0.005072 13.35964 1.78287 1.20003 -0.010118 -0.007182 -0.005072 20.32640 3.84656 8.58389 -0.066021 0.134171 -0.102549 18.26572 3.84656 0.64200 0.066021 0.134171 0.102549 8.40202 4.15545 0.69502 0.066021 -0.134171 0.102549 10.46270 4.15545 8.63692 -0.066021 -0.134171 -0.102549 20.76245 4.15874 3.89859 0.031242 0.004151 0.029503 17.82967 4.15874 5.32731 -0.031242 0.004151 -0.029503 7.96597 3.84326 5.38033 -0.031242 -0.004151 -0.029503 10.89875 3.84326 3.95161 0.031242 -0.004151 0.029503 20.60388 5.12610 6.11483 0.028879 0.008191 -0.033072 17.98824 5.12610 3.11106 -0.028879 0.008191 0.033072 8.12454 2.87590 3.16409 -0.028879 -0.008191 0.033072 10.74018 2.87590 6.16785 0.028879 -0.008191 -0.033072 20.73562 6.58419 4.14984 0.086184 -0.111637 0.056672 17.85650 6.58419 5.07605 -0.086184 -0.111637 -0.056672 7.99280 1.41781 5.12907 -0.086184 0.111637 -0.056672 10.87192 1.41781 4.20287 0.086184 0.111637 0.056672 20.28634 1.43711 8.87350 -0.047679 -0.091606 -0.032312 18.30579 1.43711 0.35239 0.047679 -0.091606 0.032312 8.44208 6.56489 0.40542 0.047679 0.091606 0.032312 10.42263 6.56489 8.92653 -0.047679 0.091606 -0.032312 21.13258 2.93099 1.38320 -0.052425 0.034832 0.128114 17.45954 2.93099 7.84269 0.052425 0.034832 -0.128114 7.59584 5.07101 7.89571 0.052425 -0.034832 -0.128114 11.26888 5.07101 1.43623 -0.052425 -0.034832 0.128114 22.67009 5.35480 4.86498 -0.130744 0.007206 -0.016791 15.92204 5.35480 4.36092 0.130744 0.007206 0.016791 6.05833 2.64721 4.41394 0.130744 -0.007206 0.016791 12.80638 2.64721 4.91800 -0.130744 -0.007206 -0.016791 3.40343 2.68852 0.12246 0.040192 0.003272 0.002842 15.46129 2.68852 9.20948 -0.040192 0.003272 -0.002842 25.32499 5.31348 9.15646 -0.040192 -0.003272 -0.002842 13.26713 5.31348 0.06944 0.040192 -0.003272 0.002842 0.67976 0.00000 1.96674 0.004383 -0.000000 0.188944 18.18496 0.00000 7.36520 -0.004383 -0.000000 -0.188944 9.96870 0.00000 6.62169 0.067707 -0.000000 0.063063 8.89602 0.00000 2.71026 -0.067707 -0.000000 -0.063063 3.61049 2.74651 6.08425 -0.017304 0.052361 -0.038339 15.25423 2.74651 3.24769 0.017304 0.052361 0.038339 25.11793 5.25549 3.19467 0.017304 -0.052361 0.038339 13.47419 5.25549 6.03122 -0.017304 -0.052361 -0.038339 20.24834 5.82521 1.52321 0.073798 -0.023374 -0.061022 18.34378 5.82521 7.70269 -0.073798 -0.023374 0.061022 8.48008 2.17679 7.75571 -0.073798 0.023374 0.061022 10.38464 2.17679 1.57623 0.073798 0.023374 -0.061022 19.74837 2.28267 6.10017 0.086310 -0.018134 -0.054671 18.84375 2.28267 3.12573 -0.086310 -0.018134 0.054671 8.98005 5.71934 3.17875 -0.086310 0.018134 0.054671 9.88467 5.71934 6.15319 0.086310 0.018134 -0.054671 3.58958 2.99157 3.17473 -0.053509 0.009270 -0.032419 15.27514 2.99157 6.15721 0.053509 0.009270 0.032419 25.13884 5.01043 6.10418 0.053509 -0.009270 0.032419 13.45328 5.01043 3.12171 -0.053509 -0.009270 -0.032419 12.25661 0.00000 7.85439 0.016898 -0.000000 0.063534 6.60810 0.00000 1.47755 -0.016898 -0.000000 -0.063534 1.64374 0.00000 2.17161 -0.074744 -0.000000 -0.023946 17.22097 0.00000 7.16033 0.074744 -0.000000 0.023946 0.22241 0.00000 2.82759 0.054704 -0.000000 -0.148446 18.64231 0.00000 6.50435 -0.054704 -0.000000 0.148446 10.89419 0.00000 7.00709 -0.091256 -0.000000 -0.030999 7.97053 0.00000 2.32485 0.091256 -0.000000 0.030999 9.38423 0.00000 7.39911 0.030539 -0.000000 -0.028749 9.48049 0.00000 1.93283 -0.030539 -0.000000 0.028749 4.23894 2.44699 6.80857 0.031103 -0.017199 0.053750 14.62578 2.44699 2.52337 -0.031103 -0.017199 -0.053750 24.48948 5.55501 2.47035 -0.031103 0.017199 -0.053750 14.10264 5.55501 6.75554 0.031103 0.017199 0.053750 3.07976 1.94058 5.85806 -0.016944 -0.028861 -0.010208 15.78495 1.94058 3.47388 0.016944 -0.028861 0.010208 25.64866 6.06142 3.42086 0.016944 0.028861 0.010208 12.94347 6.06142 5.80503 -0.016944 0.028861 -0.010208 21.14089 5.78473 1.09487 -0.062981 -0.009544 0.009376 17.45123 5.78473 8.13103 0.062981 -0.009544 -0.009376 7.58753 2.21727 8.18405 0.062981 0.009544 -0.009376 11.27719 2.21727 1.14789 -0.062981 0.009544 0.009376 20.43706 6.27203 2.38369 -0.011187 0.021637 0.045584 18.15506 6.27203 6.84220 0.011187 0.021637 -0.045584 8.29136 1.72998 6.89522 0.011187 -0.021637 -0.045584 10.57336 1.72998 2.43672 -0.011187 -0.021637 0.045584 20.30774 2.41103 5.30643 -0.063365 -0.003847 0.062331 18.28438 2.41103 3.91946 0.063365 -0.003847 -0.062331 8.42068 5.59097 3.97248 0.063365 0.003847 -0.062331 10.44404 5.59097 5.35946 -0.063365 0.003847 0.062331 20.24278 1.69073 6.70694 -0.014038 0.028973 -0.045077 18.34934 1.69073 2.51896 0.014038 0.028973 0.045077 8.48564 6.31127 2.57198 0.014038 -0.028973 0.045077 10.37908 6.31127 6.75996 -0.014038 -0.028973 -0.045077 3.66601 2.00734 3.10607 0.011688 -0.018623 0.004450 15.19871 2.00734 6.22587 -0.011688 -0.018623 -0.004450 25.06241 5.99467 6.17285 -0.011688 0.018623 -0.004450 13.52971 5.99467 3.05305 0.011688 0.018623 0.004450 22.48104 3.19687 2.57904 0.028756 0.000615 0.015654 16.11108 3.19687 6.64685 -0.028756 0.000615 -0.015654 6.24738 4.80513 6.69987 -0.028756 -0.000615 -0.015654 12.61734 4.80513 2.63207 0.028756 -0.000615 0.015654 13.20315 0.00000 7.55128 0.005849 -0.000000 -0.006801 5.66157 0.00000 1.78066 -0.005849 -0.000000 0.006801 12.23631 0.00000 8.83675 -0.009523 -0.000000 -0.035067 6.62841 0.00000 0.49520 0.009523 -0.000000 0.035067 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2319029930 eV energy without entropy= -689.2319029930 energy(sigma->0) = -689.23190299 d Force =-0.1787975E-02[-0.500E-02, 0.142E-02] d Energy =-0.1588381E-02-0.200E-03 d Force =-0.6220655E+01[-0.624E+01,-0.621E+01] d Ewald =-0.8086663E+01 0.187E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1184549E-01 (-0.4536090E+00) number of electron 559.9999976 magnetization augmentation part 35.1094454 magnetization free energy = -0.676536762972E+03 energy without entropy= -0.676536762972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.8799375E-02 (-0.9720509E-02) number of electron 559.9999976 magnetization augmentation part 35.1152310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8428 0.8428 free energy = -0.676545562347E+03 energy without entropy= -0.676545562347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3255152E-03 (-0.1824929E-03) number of electron 559.9999976 magnetization augmentation part 35.1151337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5511 0.9942 2.1081 free energy = -0.676545236832E+03 energy without entropy= -0.676545236832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2501490E-04 (-0.1715340E-03) number of electron 559.9999976 magnetization augmentation part 35.1136093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 2.2987 0.9703 0.8011 free energy = -0.676545261847E+03 energy without entropy= -0.676545261847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.8683404E-05 (-0.2941380E-04) number of electron 559.9999976 magnetization augmentation part 35.1137991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 2.5316 1.0058 1.0058 0.7839 free energy = -0.676545270530E+03 energy without entropy= -0.676545270530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2786110E-05 (-0.6507000E-05) number of electron 559.9999976 magnetization augmentation part 35.1137991 magnetization free energy = -0.676545267744E+03 energy without entropy= -0.676545267744E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2930 2 -35.2930 3 -34.8857 4 -34.8857 5 -34.8041 6 -34.8040 7 -34.8041 8 -34.8040 9 -38.8990 10 -38.9038 11 -38.8475 12 -38.8475 13 -38.8320 14 -38.8320 15 -38.8320 16 -38.8320 17 -95.0439 18 -95.0438 19 -95.0439 20 -95.0438 21 -94.6582 22 -94.6582 23 -94.6582 24 -94.6582 25 -93.7667 26 -93.7667 27 -93.2507 28 -93.2507 29 -93.1047 30 -93.1047 31 -93.1047 32 -93.1047 33 -74.2552 34 -74.2552 35 -74.2552 36 -74.2552 37 -74.5707 38 -74.5707 39 -74.5707 40 -74.5707 41 -74.5112 42 -74.5112 43 -74.5112 44 -74.5112 45 -74.7194 46 -74.7194 47 -74.7194 48 -74.7194 49 -74.3507 50 -74.3507 51 -74.3507 52 -74.3507 53 -74.3383 54 -74.3383 55 -74.3383 56 -74.3383 57 -74.6277 58 -74.6277 59 -74.6277 60 -74.6277 61 -73.9969 62 -73.9969 63 -73.9969 64 -73.9969 65 -75.0109 66 -75.0109 67 -74.6937 68 -74.6937 69 -74.9593 70 -74.9593 71 -74.9593 72 -74.9593 73 -74.6790 74 -74.6790 75 -74.6790 76 -74.6790 77 -75.2895 78 -75.2895 79 -75.2895 80 -75.2895 81 -74.9393 82 -74.9393 83 -74.9393 84 -74.9393 85 -74.9624 86 -74.9624 87 -38.5009 88 -38.5009 89 -38.9263 90 -38.9263 91 -37.8252 92 -37.8252 93 -38.7655 94 -38.7655 95 -38.1024 96 -38.1024 97 -38.1024 98 -38.1024 99 -38.4335 100 -38.4335 101 -38.4335 102 -38.4335 103 -38.0568 104 -38.0567 105 -38.0568 106 -38.0567 107 -38.3095 108 -38.3095 109 -38.3095 110 -38.3095 111 -38.9361 112 -38.9361 113 -38.9361 114 -38.9361 115 -38.8222 116 -38.8222 117 -38.8222 118 -38.8222 119 -38.4362 120 -38.4362 121 -38.4362 122 -38.4362 123 -38.2235 124 -38.2234 125 -38.2235 126 -38.2234 127 -38.4408 128 -38.4408 129 -38.6059 130 -38.6059 E-fermi : -0.0475 XC(G=0): -8.6634 alpha+bet : -7.9125 Fermi energy: -0.0475285550 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0166 2.00000 2 -28.0166 2.00000 3 -27.6296 2.00000 4 -27.6295 2.00000 5 -27.5425 2.00000 6 -27.5425 2.00000 7 -27.5361 2.00000 8 -27.5360 2.00000 9 -23.4835 2.00000 10 -23.4739 2.00000 11 -23.4132 2.00000 12 -23.4100 2.00000 13 -23.1082 2.00000 14 -23.1028 2.00000 15 -23.0499 2.00000 16 -23.0451 2.00000 17 -20.0399 2.00000 18 -20.0160 2.00000 19 -19.9539 2.00000 20 -19.9246 2.00000 21 -19.7963 2.00000 22 -19.7760 2.00000 23 -19.7475 2.00000 24 -19.7450 2.00000 25 -19.6766 2.00000 26 -19.6528 2.00000 27 -19.6325 2.00000 28 -19.6316 2.00000 29 -19.5813 2.00000 30 -19.5777 2.00000 31 -19.5512 2.00000 32 -19.5366 2.00000 33 -19.5351 2.00000 34 -19.5133 2.00000 35 -19.5000 2.00000 36 -19.4910 2.00000 37 -19.3188 2.00000 38 -19.2915 2.00000 39 -19.2446 2.00000 40 -19.2428 2.00000 41 -19.2298 2.00000 42 -19.2225 2.00000 43 -19.1953 2.00000 44 -19.1922 2.00000 45 -19.1915 2.00000 46 -19.1812 2.00000 47 -19.1288 2.00000 48 -19.1181 2.00000 49 -19.0933 2.00000 50 -19.0631 2.00000 51 -18.9451 2.00000 52 -18.9053 2.00000 53 -18.9050 2.00000 54 -18.8976 2.00000 55 -18.8693 2.00000 56 -18.8493 2.00000 57 -18.8478 2.00000 58 -18.8456 2.00000 59 -18.7937 2.00000 60 -18.7757 2.00000 61 -18.7392 2.00000 62 -18.7177 2.00000 63 -13.4430 2.00000 64 -13.4416 2.00000 65 -12.8881 2.00000 66 -12.8817 2.00000 67 -12.8441 2.00000 68 -12.8403 2.00000 69 -12.7434 2.00000 70 -12.7409 2.00000 71 -11.5286 2.00000 72 -11.5285 2.00000 73 -11.5216 2.00000 74 -11.5193 2.00000 75 -11.4891 2.00000 76 -11.4890 2.00000 77 -11.1724 2.00000 78 -11.1667 2.00000 79 -11.1452 2.00000 80 -11.1422 2.00000 81 -11.1390 2.00000 82 -11.1348 2.00000 83 -11.1174 2.00000 84 -11.1168 2.00000 85 -11.0911 2.00000 86 -11.0885 2.00000 87 -11.0642 2.00000 88 -11.0597 2.00000 89 -11.0396 2.00000 90 -11.0354 2.00000 91 -11.0335 2.00000 92 -11.0332 2.00000 93 -11.0238 2.00000 94 -11.0218 2.00000 95 -9.5132 2.00000 96 -9.3335 2.00000 97 -9.2996 2.00000 98 -9.1253 2.00000 99 -9.0274 2.00000 100 -8.7884 2.00000 101 -8.7820 2.00000 102 -8.6402 2.00000 103 -8.1052 2.00000 104 -7.9665 2.00000 105 -7.8361 2.00000 106 -7.7135 2.00000 107 -7.6846 2.00000 108 -7.6733 2.00000 109 -7.6708 2.00000 110 -7.6375 2.00000 111 -7.5967 2.00000 112 -7.5154 2.00000 113 -7.4810 2.00000 114 -7.4735 2.00000 115 -7.4447 2.00000 116 -7.4169 2.00000 117 -7.4153 2.00000 118 -7.3517 2.00000 119 -7.3490 2.00000 120 -7.3054 2.00000 121 -7.2453 2.00000 122 -7.1919 2.00000 123 -7.1534 2.00000 124 -7.0713 2.00000 125 -7.0330 2.00000 126 -6.9706 2.00000 127 -6.9570 2.00000 128 -6.8465 2.00000 129 -6.7993 2.00000 130 -6.7343 2.00000 131 -6.6594 2.00000 132 -6.6524 2.00000 133 -6.6459 2.00000 134 -6.5987 2.00000 135 -6.5645 2.00000 136 -6.5348 2.00000 137 -6.3831 2.00000 138 -6.3708 2.00000 139 -6.3133 2.00000 140 -6.2399 2.00000 141 -6.2156 2.00000 142 -6.1752 2.00000 143 -6.0951 2.00000 144 -6.0849 2.00000 145 -5.9246 2.00000 146 -5.9235 2.00000 147 -5.7380 2.00000 148 -5.6952 2.00000 149 -5.3729 2.00000 150 -5.3366 2.00000 151 -5.1897 2.00000 152 -5.1663 2.00000 153 -4.9637 2.00000 154 -4.8839 2.00000 155 -4.8781 2.00000 156 -4.8393 2.00000 157 -4.7726 2.00000 158 -4.7127 2.00000 159 -4.6881 2.00000 160 -4.6050 2.00000 161 -4.6047 2.00000 162 -4.5782 2.00000 163 -4.4590 2.00000 164 -4.4570 2.00000 165 -4.3451 2.00000 166 -4.3161 2.00000 167 -4.1516 2.00000 168 -4.1364 2.00000 169 -3.8445 2.00000 170 -3.7597 2.00000 171 -3.7448 2.00000 172 -3.7253 2.00000 173 -3.6654 2.00000 174 -3.6231 2.00000 175 -3.5486 2.00000 176 -3.4955 2.00000 177 -3.4915 2.00000 178 -3.4532 2.00000 179 -3.4300 2.00000 180 -3.3672 2.00000 181 -3.2772 2.00000 182 -3.2704 2.00000 183 -3.2300 2.00000 184 -3.2263 2.00000 185 -3.2195 2.00000 186 -3.1994 2.00000 187 -3.1814 2.00000 188 -3.1551 2.00000 189 -3.1240 2.00000 190 -3.0996 2.00000 191 -3.0795 2.00000 192 -2.9993 2.00000 193 -2.9853 2.00000 194 -2.9809 2.00000 195 -2.9043 2.00000 196 -2.8651 2.00000 197 -2.8340 2.00000 198 -2.8233 2.00000 199 -2.8130 2.00000 200 -2.7529 2.00000 201 -2.7402 2.00000 202 -2.7018 2.00000 203 -2.5753 2.00000 204 -2.5544 2.00000 205 -2.5481 2.00000 206 -2.5122 2.00000 207 -2.5071 2.00000 208 -2.4954 2.00000 209 -2.3950 2.00000 210 -2.3701 2.00000 211 -2.3345 2.00000 212 -2.3172 2.00000 213 -2.2733 2.00000 214 -2.2459 2.00000 215 -2.2430 2.00000 216 -2.2395 2.00000 217 -2.1577 2.00000 218 -2.1333 2.00000 219 -2.0786 2.00000 220 -2.0292 2.00000 221 -1.9598 2.00000 222 -1.9555 2.00000 223 -1.9058 2.00000 224 -1.7812 2.00000 225 -1.7776 2.00000 226 -1.7558 2.00000 227 -1.7398 2.00000 228 -1.7144 2.00000 229 -1.6010 2.00000 230 -1.5902 2.00000 231 -1.5619 2.00000 232 -1.5477 2.00000 233 -1.5146 2.00000 234 -1.5061 2.00000 235 -1.4101 2.00000 236 -1.3931 2.00000 237 -1.3575 2.00000 238 -1.2855 2.00000 239 -1.2748 2.00000 240 -1.2460 2.00000 241 -1.2303 2.00000 242 -1.2153 2.00000 243 -1.2125 2.00000 244 -1.2047 2.00000 245 -1.1621 2.00000 246 -1.1157 2.00000 247 -1.1144 2.00000 248 -1.0896 2.00000 249 -1.0759 2.00000 250 -1.0633 2.00000 251 -1.0599 2.00000 252 -0.9928 2.00000 253 -0.9917 2.00000 254 -0.9679 2.00000 255 -0.9430 2.00000 256 -0.9360 2.00000 257 -0.9260 2.00000 258 -0.8937 2.00000 259 -0.8792 2.00000 260 -0.8714 2.00000 261 -0.8615 2.00000 262 -0.8521 2.00000 263 -0.8516 2.00000 264 -0.8268 2.00000 265 -0.8225 2.00000 266 -0.8065 2.00000 267 -0.7544 2.00000 268 -0.7208 2.00000 269 -0.7144 2.00000 270 -0.6952 2.00000 271 -0.6619 2.00000 272 -0.6578 2.00000 273 -0.6459 2.00000 274 -0.6371 2.00000 275 -0.5658 2.00000 276 -0.5483 2.00000 277 -0.5227 2.00000 278 -0.5152 2.00000 279 -0.3709 2.00000 280 -0.3500 2.00000 281 4.6468 0.00000 282 5.7751 0.00000 283 5.9892 0.00000 284 6.2808 0.00000 285 6.3832 0.00000 286 6.5875 0.00000 287 6.6128 0.00000 288 6.7090 0.00000 289 6.8805 0.00000 290 6.9185 0.00000 291 7.0918 0.00000 292 7.1425 0.00000 293 7.1521 0.00000 294 7.2162 0.00000 295 7.3125 0.00000 296 7.3165 0.00000 297 7.3786 0.00000 298 7.3821 0.00000 299 7.6443 0.00000 300 7.6702 0.00000 301 7.6794 0.00000 302 7.6990 0.00000 303 7.7619 0.00000 304 7.7812 0.00000 305 7.7838 0.00000 306 7.8153 0.00000 307 7.8280 0.00000 308 7.8877 0.00000 309 7.9285 0.00000 310 7.9814 0.00000 311 8.0047 0.00000 312 8.0053 0.00000 313 8.0138 0.00000 314 8.0673 0.00000 315 8.1307 0.00000 316 8.1325 0.00000 317 8.1460 0.00000 318 8.1591 0.00000 319 8.2215 0.00000 320 8.2487 0.00000 321 8.2797 0.00000 322 8.2877 0.00000 323 8.3348 0.00000 324 8.4130 0.00000 325 8.4196 0.00000 326 8.4311 0.00000 327 8.4491 0.00000 328 8.4823 0.00000 329 8.5240 0.00000 330 8.5964 0.00000 331 8.6502 0.00000 332 8.6695 0.00000 333 8.6740 0.00000 334 8.6937 0.00000 335 8.7470 0.00000 336 8.7757 0.00000 337 8.7994 0.00000 338 8.8119 0.00000 339 8.9220 0.00000 340 8.9419 0.00000 341 8.9580 0.00000 342 8.9706 0.00000 343 8.9738 0.00000 344 9.0043 0.00000 345 9.0451 0.00000 346 9.0888 0.00000 347 9.1241 0.00000 348 9.1701 0.00000 349 9.1712 0.00000 350 9.1876 0.00000 351 9.2312 0.00000 352 9.2691 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0166 2.00000 2 -28.0166 2.00000 3 -27.6295 2.00000 4 -27.6295 2.00000 5 -27.5425 2.00000 6 -27.5425 2.00000 7 -27.5360 2.00000 8 -27.5360 2.00000 9 -23.4827 2.00000 10 -23.4747 2.00000 11 -23.4140 2.00000 12 -23.4091 2.00000 13 -23.1088 2.00000 14 -23.1023 2.00000 15 -23.0493 2.00000 16 -23.0457 2.00000 17 -20.0396 2.00000 18 -20.0164 2.00000 19 -19.9534 2.00000 20 -19.9254 2.00000 21 -19.7942 2.00000 22 -19.7755 2.00000 23 -19.7483 2.00000 24 -19.7466 2.00000 25 -19.6766 2.00000 26 -19.6498 2.00000 27 -19.6344 2.00000 28 -19.6334 2.00000 29 -19.5798 2.00000 30 -19.5789 2.00000 31 -19.5557 2.00000 32 -19.5379 2.00000 33 -19.5293 2.00000 34 -19.5089 2.00000 35 -19.5051 2.00000 36 -19.4899 2.00000 37 -19.3160 2.00000 38 -19.2938 2.00000 39 -19.2476 2.00000 40 -19.2400 2.00000 41 -19.2311 2.00000 42 -19.2240 2.00000 43 -19.1970 2.00000 44 -19.1939 2.00000 45 -19.1876 2.00000 46 -19.1807 2.00000 47 -19.1232 2.00000 48 -19.1229 2.00000 49 -19.0876 2.00000 50 -19.0683 2.00000 51 -18.9448 2.00000 52 -18.9061 2.00000 53 -18.9050 2.00000 54 -18.8978 2.00000 55 -18.8698 2.00000 56 -18.8487 2.00000 57 -18.8469 2.00000 58 -18.8459 2.00000 59 -18.7937 2.00000 60 -18.7757 2.00000 61 -18.7394 2.00000 62 -18.7178 2.00000 63 -13.4424 2.00000 64 -13.4423 2.00000 65 -12.8853 2.00000 66 -12.8846 2.00000 67 -12.8425 2.00000 68 -12.8419 2.00000 69 -12.7423 2.00000 70 -12.7417 2.00000 71 -11.5289 2.00000 72 -11.5284 2.00000 73 -11.5208 2.00000 74 -11.5200 2.00000 75 -11.4891 2.00000 76 -11.4889 2.00000 77 -11.1700 2.00000 78 -11.1698 2.00000 79 -11.1459 2.00000 80 -11.1458 2.00000 81 -11.1335 2.00000 82 -11.1333 2.00000 83 -11.1190 2.00000 84 -11.1185 2.00000 85 -11.0894 2.00000 86 -11.0893 2.00000 87 -11.0619 2.00000 88 -11.0618 2.00000 89 -11.0380 2.00000 90 -11.0376 2.00000 91 -11.0336 2.00000 92 -11.0334 2.00000 93 -11.0227 2.00000 94 -11.0227 2.00000 95 -9.5056 2.00000 96 -9.3491 2.00000 97 -9.2896 2.00000 98 -9.1482 2.00000 99 -8.9813 2.00000 100 -8.8375 2.00000 101 -8.7612 2.00000 102 -8.6390 2.00000 103 -8.0903 2.00000 104 -7.9909 2.00000 105 -7.8387 2.00000 106 -7.7043 2.00000 107 -7.6884 2.00000 108 -7.6724 2.00000 109 -7.6556 2.00000 110 -7.6507 2.00000 111 -7.5625 2.00000 112 -7.5554 2.00000 113 -7.4786 2.00000 114 -7.4567 2.00000 115 -7.4476 2.00000 116 -7.4139 2.00000 117 -7.3765 2.00000 118 -7.3678 2.00000 119 -7.3388 2.00000 120 -7.3313 2.00000 121 -7.2349 2.00000 122 -7.1695 2.00000 123 -7.1638 2.00000 124 -7.0947 2.00000 125 -7.0214 2.00000 126 -6.9825 2.00000 127 -6.9699 2.00000 128 -6.9289 2.00000 129 -6.7513 2.00000 130 -6.7136 2.00000 131 -6.6736 2.00000 132 -6.6511 2.00000 133 -6.6193 2.00000 134 -6.5722 2.00000 135 -6.5677 2.00000 136 -6.5328 2.00000 137 -6.4232 2.00000 138 -6.3485 2.00000 139 -6.3226 2.00000 140 -6.2324 2.00000 141 -6.2263 2.00000 142 -6.1765 2.00000 143 -6.0898 2.00000 144 -6.0873 2.00000 145 -5.9329 2.00000 146 -5.9139 2.00000 147 -5.7286 2.00000 148 -5.7045 2.00000 149 -5.3630 2.00000 150 -5.3435 2.00000 151 -5.2120 2.00000 152 -5.1628 2.00000 153 -4.9328 2.00000 154 -4.9166 2.00000 155 -4.8425 2.00000 156 -4.8176 2.00000 157 -4.7610 2.00000 158 -4.7486 2.00000 159 -4.6416 2.00000 160 -4.6384 2.00000 161 -4.6006 2.00000 162 -4.6005 2.00000 163 -4.4585 2.00000 164 -4.4493 2.00000 165 -4.3423 2.00000 166 -4.3380 2.00000 167 -4.1603 2.00000 168 -4.1313 2.00000 169 -3.8558 2.00000 170 -3.7731 2.00000 171 -3.7264 2.00000 172 -3.7202 2.00000 173 -3.6557 2.00000 174 -3.6318 2.00000 175 -3.5640 2.00000 176 -3.5277 2.00000 177 -3.4646 2.00000 178 -3.4609 2.00000 179 -3.4230 2.00000 180 -3.3852 2.00000 181 -3.2794 2.00000 182 -3.2388 2.00000 183 -3.2338 2.00000 184 -3.2162 2.00000 185 -3.2052 2.00000 186 -3.1824 2.00000 187 -3.1726 2.00000 188 -3.1627 2.00000 189 -3.1419 2.00000 190 -3.0965 2.00000 191 -3.0776 2.00000 192 -3.0003 2.00000 193 -2.9921 2.00000 194 -2.9625 2.00000 195 -2.9273 2.00000 196 -2.8794 2.00000 197 -2.8716 2.00000 198 -2.8156 2.00000 199 -2.7845 2.00000 200 -2.7339 2.00000 201 -2.7238 2.00000 202 -2.7093 2.00000 203 -2.5613 2.00000 204 -2.5507 2.00000 205 -2.5350 2.00000 206 -2.5236 2.00000 207 -2.5128 2.00000 208 -2.5005 2.00000 209 -2.4061 2.00000 210 -2.3666 2.00000 211 -2.3218 2.00000 212 -2.3208 2.00000 213 -2.2777 2.00000 214 -2.2627 2.00000 215 -2.2227 2.00000 216 -2.2216 2.00000 217 -2.1542 2.00000 218 -2.1387 2.00000 219 -2.1251 2.00000 220 -2.0130 2.00000 221 -1.9627 2.00000 222 -1.9561 2.00000 223 -1.8947 2.00000 224 -1.7915 2.00000 225 -1.7863 2.00000 226 -1.7428 2.00000 227 -1.7394 2.00000 228 -1.7277 2.00000 229 -1.5980 2.00000 230 -1.5953 2.00000 231 -1.5469 2.00000 232 -1.5423 2.00000 233 -1.5255 2.00000 234 -1.4744 2.00000 235 -1.4180 2.00000 236 -1.4028 2.00000 237 -1.3536 2.00000 238 -1.2919 2.00000 239 -1.2835 2.00000 240 -1.2384 2.00000 241 -1.2369 2.00000 242 -1.2172 2.00000 243 -1.2015 2.00000 244 -1.1901 2.00000 245 -1.1620 2.00000 246 -1.1336 2.00000 247 -1.1119 2.00000 248 -1.1010 2.00000 249 -1.0760 2.00000 250 -1.0510 2.00000 251 -1.0359 2.00000 252 -1.0295 2.00000 253 -0.9993 2.00000 254 -0.9689 2.00000 255 -0.9522 2.00000 256 -0.9283 2.00000 257 -0.9261 2.00000 258 -0.9081 2.00000 259 -0.9050 2.00000 260 -0.8745 2.00000 261 -0.8728 2.00000 262 -0.8310 2.00000 263 -0.8177 2.00000 264 -0.8070 2.00000 265 -0.7947 2.00000 266 -0.7855 2.00000 267 -0.7739 2.00000 268 -0.7300 2.00000 269 -0.7147 2.00000 270 -0.7120 2.00000 271 -0.6714 2.00000 272 -0.6557 2.00000 273 -0.6485 2.00000 274 -0.6443 2.00000 275 -0.5684 2.00000 276 -0.5570 2.00000 277 -0.5519 2.00000 278 -0.4558 2.00000 279 -0.3805 2.00000 280 -0.3653 2.00000 281 4.9940 0.00000 282 5.1724 0.00000 283 6.1004 0.00000 284 6.1684 0.00000 285 6.4115 0.00000 286 6.5773 0.00000 287 6.6266 0.00000 288 6.7893 0.00000 289 6.9427 0.00000 290 7.0623 0.00000 291 7.1039 0.00000 292 7.1908 0.00000 293 7.2672 0.00000 294 7.2748 0.00000 295 7.3206 0.00000 296 7.3672 0.00000 297 7.3857 0.00000 298 7.4834 0.00000 299 7.5619 0.00000 300 7.5662 0.00000 301 7.6174 0.00000 302 7.6527 0.00000 303 7.7109 0.00000 304 7.7480 0.00000 305 7.7729 0.00000 306 7.8112 0.00000 307 7.8852 0.00000 308 7.9069 0.00000 309 7.9076 0.00000 310 7.9359 0.00000 311 7.9807 0.00000 312 7.9927 0.00000 313 8.0205 0.00000 314 8.0402 0.00000 315 8.0881 0.00000 316 8.1062 0.00000 317 8.1352 0.00000 318 8.1720 0.00000 319 8.2191 0.00000 320 8.2524 0.00000 321 8.2929 0.00000 322 8.2941 0.00000 323 8.3401 0.00000 324 8.3946 0.00000 325 8.4334 0.00000 326 8.4469 0.00000 327 8.4658 0.00000 328 8.4739 0.00000 329 8.5244 0.00000 330 8.5357 0.00000 331 8.5886 0.00000 332 8.6208 0.00000 333 8.6548 0.00000 334 8.7315 0.00000 335 8.7355 0.00000 336 8.8102 0.00000 337 8.8147 0.00000 338 8.8417 0.00000 339 8.8793 0.00000 340 8.9461 0.00000 341 8.9556 0.00000 342 8.9646 0.00000 343 8.9710 0.00000 344 9.0099 0.00000 345 9.0365 0.00000 346 9.0462 0.00000 347 9.1369 0.00000 348 9.1679 0.00000 349 9.2016 0.00000 350 9.2119 0.00000 351 9.2313 0.00000 352 9.2829 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0166 2.00000 2 -28.0166 2.00000 3 -27.6296 2.00000 4 -27.6295 2.00000 5 -27.5425 2.00000 6 -27.5425 2.00000 7 -27.5361 2.00000 8 -27.5360 2.00000 9 -23.4819 2.00000 10 -23.4755 2.00000 11 -23.4149 2.00000 12 -23.4083 2.00000 13 -23.1093 2.00000 14 -23.1018 2.00000 15 -23.0488 2.00000 16 -23.0463 2.00000 17 -20.0404 2.00000 18 -20.0156 2.00000 19 -19.9536 2.00000 20 -19.9251 2.00000 21 -19.7923 2.00000 22 -19.7755 2.00000 23 -19.7498 2.00000 24 -19.7472 2.00000 25 -19.6769 2.00000 26 -19.6472 2.00000 27 -19.6363 2.00000 28 -19.6351 2.00000 29 -19.5807 2.00000 30 -19.5776 2.00000 31 -19.5594 2.00000 32 -19.5387 2.00000 33 -19.5220 2.00000 34 -19.5111 2.00000 35 -19.5071 2.00000 36 -19.4888 2.00000 37 -19.3119 2.00000 38 -19.2961 2.00000 39 -19.2535 2.00000 40 -19.2344 2.00000 41 -19.2341 2.00000 42 -19.2251 2.00000 43 -19.1995 2.00000 44 -19.1919 2.00000 45 -19.1842 2.00000 46 -19.1827 2.00000 47 -19.1273 2.00000 48 -19.1153 2.00000 49 -19.0836 2.00000 50 -19.0744 2.00000 51 -18.9449 2.00000 52 -18.9065 2.00000 53 -18.9042 2.00000 54 -18.8987 2.00000 55 -18.8704 2.00000 56 -18.8476 2.00000 57 -18.8466 2.00000 58 -18.8462 2.00000 59 -18.7937 2.00000 60 -18.7757 2.00000 61 -18.7396 2.00000 62 -18.7178 2.00000 63 -13.4431 2.00000 64 -13.4415 2.00000 65 -12.8879 2.00000 66 -12.8821 2.00000 67 -12.8434 2.00000 68 -12.8406 2.00000 69 -12.7437 2.00000 70 -12.7403 2.00000 71 -11.5293 2.00000 72 -11.5282 2.00000 73 -11.5207 2.00000 74 -11.5201 2.00000 75 -11.4892 2.00000 76 -11.4889 2.00000 77 -11.1722 2.00000 78 -11.1669 2.00000 79 -11.1448 2.00000 80 -11.1428 2.00000 81 -11.1400 2.00000 82 -11.1342 2.00000 83 -11.1183 2.00000 84 -11.1163 2.00000 85 -11.0907 2.00000 86 -11.0894 2.00000 87 -11.0644 2.00000 88 -11.0594 2.00000 89 -11.0401 2.00000 90 -11.0348 2.00000 91 -11.0344 2.00000 92 -11.0327 2.00000 93 -11.0238 2.00000 94 -11.0219 2.00000 95 -9.5115 2.00000 96 -9.3295 2.00000 97 -9.2924 2.00000 98 -9.1390 2.00000 99 -8.9989 2.00000 100 -8.8279 2.00000 101 -8.8178 2.00000 102 -8.5876 2.00000 103 -8.0964 2.00000 104 -7.9786 2.00000 105 -7.8439 2.00000 106 -7.7347 2.00000 107 -7.6852 2.00000 108 -7.6699 2.00000 109 -7.6557 2.00000 110 -7.6360 2.00000 111 -7.6163 2.00000 112 -7.4841 2.00000 113 -7.4799 2.00000 114 -7.4483 2.00000 115 -7.4358 2.00000 116 -7.4089 2.00000 117 -7.4083 2.00000 118 -7.3625 2.00000 119 -7.3290 2.00000 120 -7.3175 2.00000 121 -7.2332 2.00000 122 -7.1992 2.00000 123 -7.1982 2.00000 124 -7.0940 2.00000 125 -7.0276 2.00000 126 -6.9709 2.00000 127 -6.9418 2.00000 128 -6.8896 2.00000 129 -6.8292 2.00000 130 -6.7408 2.00000 131 -6.6401 2.00000 132 -6.6360 2.00000 133 -6.6212 2.00000 134 -6.5673 2.00000 135 -6.5490 2.00000 136 -6.5388 2.00000 137 -6.4088 2.00000 138 -6.3804 2.00000 139 -6.3198 2.00000 140 -6.2306 2.00000 141 -6.2234 2.00000 142 -6.1711 2.00000 143 -6.0989 2.00000 144 -6.0814 2.00000 145 -5.9433 2.00000 146 -5.9020 2.00000 147 -5.7193 2.00000 148 -5.7132 2.00000 149 -5.3934 2.00000 150 -5.2967 2.00000 151 -5.2333 2.00000 152 -5.1600 2.00000 153 -4.9632 2.00000 154 -4.9040 2.00000 155 -4.8155 2.00000 156 -4.8126 2.00000 157 -4.7734 2.00000 158 -4.6994 2.00000 159 -4.6849 2.00000 160 -4.6177 2.00000 161 -4.6141 2.00000 162 -4.5928 2.00000 163 -4.5285 2.00000 164 -4.3887 2.00000 165 -4.3545 2.00000 166 -4.3443 2.00000 167 -4.1654 2.00000 168 -4.1261 2.00000 169 -3.8712 2.00000 170 -3.7502 2.00000 171 -3.7452 2.00000 172 -3.7131 2.00000 173 -3.6604 2.00000 174 -3.6478 2.00000 175 -3.5319 2.00000 176 -3.5145 2.00000 177 -3.4920 2.00000 178 -3.4399 2.00000 179 -3.4145 2.00000 180 -3.4032 2.00000 181 -3.2951 2.00000 182 -3.2665 2.00000 183 -3.2421 2.00000 184 -3.2168 2.00000 185 -3.1928 2.00000 186 -3.1773 2.00000 187 -3.1671 2.00000 188 -3.1565 2.00000 189 -3.1076 2.00000 190 -3.0973 2.00000 191 -3.0869 2.00000 192 -3.0278 2.00000 193 -3.0076 2.00000 194 -2.9494 2.00000 195 -2.9072 2.00000 196 -2.8765 2.00000 197 -2.8478 2.00000 198 -2.8009 2.00000 199 -2.7923 2.00000 200 -2.7447 2.00000 201 -2.7225 2.00000 202 -2.6923 2.00000 203 -2.5780 2.00000 204 -2.5595 2.00000 205 -2.5428 2.00000 206 -2.5267 2.00000 207 -2.5057 2.00000 208 -2.4823 2.00000 209 -2.4177 2.00000 210 -2.3670 2.00000 211 -2.3390 2.00000 212 -2.2925 2.00000 213 -2.2848 2.00000 214 -2.2708 2.00000 215 -2.2153 2.00000 216 -2.2124 2.00000 217 -2.1950 2.00000 218 -2.1155 2.00000 219 -2.0706 2.00000 220 -2.0398 2.00000 221 -1.9658 2.00000 222 -1.9508 2.00000 223 -1.9085 2.00000 224 -1.8031 2.00000 225 -1.7837 2.00000 226 -1.7728 2.00000 227 -1.7410 2.00000 228 -1.7155 2.00000 229 -1.6028 2.00000 230 -1.5799 2.00000 231 -1.5515 2.00000 232 -1.5319 2.00000 233 -1.5311 2.00000 234 -1.4670 2.00000 235 -1.4136 2.00000 236 -1.3977 2.00000 237 -1.3704 2.00000 238 -1.2891 2.00000 239 -1.2723 2.00000 240 -1.2703 2.00000 241 -1.2488 2.00000 242 -1.2135 2.00000 243 -1.1998 2.00000 244 -1.1955 2.00000 245 -1.1543 2.00000 246 -1.1473 2.00000 247 -1.0987 2.00000 248 -1.0975 2.00000 249 -1.0742 2.00000 250 -1.0585 2.00000 251 -1.0327 2.00000 252 -1.0142 2.00000 253 -0.9793 2.00000 254 -0.9785 2.00000 255 -0.9342 2.00000 256 -0.9277 2.00000 257 -0.9217 2.00000 258 -0.9095 2.00000 259 -0.9070 2.00000 260 -0.9058 2.00000 261 -0.8720 2.00000 262 -0.8426 2.00000 263 -0.8287 2.00000 264 -0.8087 2.00000 265 -0.8042 2.00000 266 -0.7729 2.00000 267 -0.7656 2.00000 268 -0.7255 2.00000 269 -0.6926 2.00000 270 -0.6920 2.00000 271 -0.6903 2.00000 272 -0.6619 2.00000 273 -0.6540 2.00000 274 -0.6435 2.00000 275 -0.5775 2.00000 276 -0.5549 2.00000 277 -0.5506 2.00000 278 -0.4745 2.00000 279 -0.3760 2.00000 280 -0.3515 2.00000 281 5.1737 0.00000 282 5.3900 0.00000 283 5.4402 0.00000 284 5.9743 0.00000 285 6.5169 0.00000 286 6.6603 0.00000 287 6.8580 0.00000 288 6.9261 0.00000 289 6.9606 0.00000 290 7.1263 0.00000 291 7.1308 0.00000 292 7.1409 0.00000 293 7.2409 0.00000 294 7.3427 0.00000 295 7.3543 0.00000 296 7.3845 0.00000 297 7.4044 0.00000 298 7.4553 0.00000 299 7.4755 0.00000 300 7.5502 0.00000 301 7.5544 0.00000 302 7.7206 0.00000 303 7.7519 0.00000 304 7.7593 0.00000 305 7.7695 0.00000 306 7.8042 0.00000 307 7.8398 0.00000 308 7.9013 0.00000 309 7.9424 0.00000 310 7.9429 0.00000 311 7.9506 0.00000 312 7.9582 0.00000 313 8.0420 0.00000 314 8.0474 0.00000 315 8.0556 0.00000 316 8.1133 0.00000 317 8.1367 0.00000 318 8.1399 0.00000 319 8.1743 0.00000 320 8.2396 0.00000 321 8.2462 0.00000 322 8.2462 0.00000 323 8.4131 0.00000 324 8.4371 0.00000 325 8.4375 0.00000 326 8.4393 0.00000 327 8.4705 0.00000 328 8.4764 0.00000 329 8.5490 0.00000 330 8.5748 0.00000 331 8.6234 0.00000 332 8.6831 0.00000 333 8.6888 0.00000 334 8.7620 0.00000 335 8.7626 0.00000 336 8.7840 0.00000 337 8.7998 0.00000 338 8.8113 0.00000 339 8.8182 0.00000 340 8.8497 0.00000 341 8.8802 0.00000 342 8.9016 0.00000 343 8.9188 0.00000 344 9.0449 0.00000 345 9.0484 0.00000 346 9.0554 0.00000 347 9.0643 0.00000 348 9.0884 0.00000 349 9.1145 0.00000 350 9.2292 0.00000 351 9.2316 0.00000 352 9.2493 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0166 2.00000 2 -28.0165 2.00000 3 -27.6296 2.00000 4 -27.6295 2.00000 5 -27.5425 2.00000 6 -27.5425 2.00000 7 -27.5361 2.00000 8 -27.5360 2.00000 9 -23.4832 2.00000 10 -23.4736 2.00000 11 -23.4130 2.00000 12 -23.4098 2.00000 13 -23.1085 2.00000 14 -23.1031 2.00000 15 -23.0500 2.00000 16 -23.0452 2.00000 17 -20.0466 2.00000 18 -20.0233 2.00000 19 -19.9475 2.00000 20 -19.9173 2.00000 21 -19.7913 2.00000 22 -19.7820 2.00000 23 -19.7454 2.00000 24 -19.7428 2.00000 25 -19.6723 2.00000 26 -19.6539 2.00000 27 -19.6344 2.00000 28 -19.6313 2.00000 29 -19.5803 2.00000 30 -19.5773 2.00000 31 -19.5597 2.00000 32 -19.5461 2.00000 33 -19.5325 2.00000 34 -19.5119 2.00000 35 -19.5041 2.00000 36 -19.4735 2.00000 37 -19.3159 2.00000 38 -19.2905 2.00000 39 -19.2444 2.00000 40 -19.2427 2.00000 41 -19.2295 2.00000 42 -19.2225 2.00000 43 -19.1972 2.00000 44 -19.1950 2.00000 45 -19.1907 2.00000 46 -19.1686 2.00000 47 -19.1237 2.00000 48 -19.1191 2.00000 49 -19.1016 2.00000 50 -19.0680 2.00000 51 -18.9445 2.00000 52 -18.9072 2.00000 53 -18.9066 2.00000 54 -18.8999 2.00000 55 -18.8694 2.00000 56 -18.8492 2.00000 57 -18.8487 2.00000 58 -18.8483 2.00000 59 -18.7931 2.00000 60 -18.7749 2.00000 61 -18.7391 2.00000 62 -18.7177 2.00000 63 -13.4456 2.00000 64 -13.4451 2.00000 65 -12.8898 2.00000 66 -12.8841 2.00000 67 -12.8340 2.00000 68 -12.8328 2.00000 69 -12.7439 2.00000 70 -12.7396 2.00000 71 -11.5296 2.00000 72 -11.5290 2.00000 73 -11.5216 2.00000 74 -11.5198 2.00000 75 -11.4919 2.00000 76 -11.4913 2.00000 77 -11.1731 2.00000 78 -11.1675 2.00000 79 -11.1457 2.00000 80 -11.1421 2.00000 81 -11.1392 2.00000 82 -11.1347 2.00000 83 -11.1188 2.00000 84 -11.1176 2.00000 85 -11.0910 2.00000 86 -11.0884 2.00000 87 -11.0644 2.00000 88 -11.0596 2.00000 89 -11.0386 2.00000 90 -11.0356 2.00000 91 -11.0350 2.00000 92 -11.0333 2.00000 93 -11.0241 2.00000 94 -11.0216 2.00000 95 -9.4801 2.00000 96 -9.2879 2.00000 97 -9.2636 2.00000 98 -9.0827 2.00000 99 -9.0522 2.00000 100 -8.8500 2.00000 101 -8.8467 2.00000 102 -8.6910 2.00000 103 -8.0689 2.00000 104 -8.0014 2.00000 105 -7.8951 2.00000 106 -7.7109 2.00000 107 -7.7048 2.00000 108 -7.6687 2.00000 109 -7.6646 2.00000 110 -7.6360 2.00000 111 -7.6014 2.00000 112 -7.5126 2.00000 113 -7.4851 2.00000 114 -7.4724 2.00000 115 -7.4359 2.00000 116 -7.4308 2.00000 117 -7.3915 2.00000 118 -7.3304 2.00000 119 -7.3259 2.00000 120 -7.3012 2.00000 121 -7.2756 2.00000 122 -7.2034 2.00000 123 -7.1286 2.00000 124 -7.0830 2.00000 125 -7.0315 2.00000 126 -6.9280 2.00000 127 -6.9194 2.00000 128 -6.9069 2.00000 129 -6.7443 2.00000 130 -6.7358 2.00000 131 -6.6590 2.00000 132 -6.6542 2.00000 133 -6.6034 2.00000 134 -6.6006 2.00000 135 -6.5608 2.00000 136 -6.5114 2.00000 137 -6.4132 2.00000 138 -6.3366 2.00000 139 -6.2731 2.00000 140 -6.2642 2.00000 141 -6.2612 2.00000 142 -6.1583 2.00000 143 -6.1305 2.00000 144 -6.1139 2.00000 145 -5.9341 2.00000 146 -5.9139 2.00000 147 -5.7364 2.00000 148 -5.6912 2.00000 149 -5.3769 2.00000 150 -5.3081 2.00000 151 -5.1671 2.00000 152 -5.1467 2.00000 153 -4.9981 2.00000 154 -4.8959 2.00000 155 -4.8644 2.00000 156 -4.8144 2.00000 157 -4.7953 2.00000 158 -4.6977 2.00000 159 -4.6865 2.00000 160 -4.6362 2.00000 161 -4.6163 2.00000 162 -4.6010 2.00000 163 -4.4888 2.00000 164 -4.3837 2.00000 165 -4.3209 2.00000 166 -4.2813 2.00000 167 -4.2416 2.00000 168 -4.2133 2.00000 169 -3.8263 2.00000 170 -3.8260 2.00000 171 -3.7809 2.00000 172 -3.6846 2.00000 173 -3.6204 2.00000 174 -3.5940 2.00000 175 -3.5260 2.00000 176 -3.4802 2.00000 177 -3.3886 2.00000 178 -3.3757 2.00000 179 -3.3626 2.00000 180 -3.2981 2.00000 181 -3.2801 2.00000 182 -3.2793 2.00000 183 -3.2149 2.00000 184 -3.2035 2.00000 185 -3.2026 2.00000 186 -3.1869 2.00000 187 -3.1534 2.00000 188 -3.1503 2.00000 189 -3.1391 2.00000 190 -3.1305 2.00000 191 -3.0698 2.00000 192 -3.0548 2.00000 193 -3.0386 2.00000 194 -2.9815 2.00000 195 -2.9304 2.00000 196 -2.9210 2.00000 197 -2.8854 2.00000 198 -2.8664 2.00000 199 -2.8105 2.00000 200 -2.7594 2.00000 201 -2.7501 2.00000 202 -2.6703 2.00000 203 -2.6152 2.00000 204 -2.5986 2.00000 205 -2.5965 2.00000 206 -2.5904 2.00000 207 -2.5224 2.00000 208 -2.5086 2.00000 209 -2.3890 2.00000 210 -2.3768 2.00000 211 -2.3399 2.00000 212 -2.3336 2.00000 213 -2.2491 2.00000 214 -2.2486 2.00000 215 -2.2154 2.00000 216 -2.1909 2.00000 217 -2.1587 2.00000 218 -2.0515 2.00000 219 -2.0078 2.00000 220 -2.0055 2.00000 221 -1.9552 2.00000 222 -1.9518 2.00000 223 -1.8639 2.00000 224 -1.7879 2.00000 225 -1.7639 2.00000 226 -1.7591 2.00000 227 -1.7542 2.00000 228 -1.7534 2.00000 229 -1.5718 2.00000 230 -1.5674 2.00000 231 -1.5490 2.00000 232 -1.5479 2.00000 233 -1.5243 2.00000 234 -1.4913 2.00000 235 -1.4357 2.00000 236 -1.4114 2.00000 237 -1.3577 2.00000 238 -1.3141 2.00000 239 -1.2858 2.00000 240 -1.2458 2.00000 241 -1.2170 2.00000 242 -1.2100 2.00000 243 -1.2034 2.00000 244 -1.2003 2.00000 245 -1.1658 2.00000 246 -1.1391 2.00000 247 -1.1021 2.00000 248 -1.0858 2.00000 249 -1.0751 2.00000 250 -1.0494 2.00000 251 -1.0146 2.00000 252 -1.0136 2.00000 253 -0.9916 2.00000 254 -0.9507 2.00000 255 -0.9430 2.00000 256 -0.9412 2.00000 257 -0.9241 2.00000 258 -0.9240 2.00000 259 -0.9071 2.00000 260 -0.9004 2.00000 261 -0.8674 2.00000 262 -0.8583 2.00000 263 -0.8579 2.00000 264 -0.8337 2.00000 265 -0.8216 2.00000 266 -0.7944 2.00000 267 -0.7600 2.00000 268 -0.7393 2.00000 269 -0.7358 2.00000 270 -0.7311 2.00000 271 -0.7224 2.00000 272 -0.6574 2.00000 273 -0.6401 2.00000 274 -0.6381 2.00000 275 -0.5675 2.00000 276 -0.5471 2.00000 277 -0.5390 2.00000 278 -0.5091 2.00000 279 -0.3740 2.00000 280 -0.3431 2.00000 281 5.2019 0.00000 282 5.4664 0.00000 283 6.2147 0.00000 284 6.2162 0.00000 285 6.3515 0.00000 286 6.4145 0.00000 287 6.5493 0.00000 288 6.7586 0.00000 289 6.7916 0.00000 290 6.8774 0.00000 291 7.0256 0.00000 292 7.0733 0.00000 293 7.1322 0.00000 294 7.1360 0.00000 295 7.2474 0.00000 296 7.3024 0.00000 297 7.3318 0.00000 298 7.3634 0.00000 299 7.3947 0.00000 300 7.6039 0.00000 301 7.6117 0.00000 302 7.6273 0.00000 303 7.7397 0.00000 304 7.7632 0.00000 305 7.7876 0.00000 306 7.8500 0.00000 307 7.8747 0.00000 308 7.9357 0.00000 309 7.9651 0.00000 310 8.0279 0.00000 311 8.0423 0.00000 312 8.0425 0.00000 313 8.0764 0.00000 314 8.0926 0.00000 315 8.1118 0.00000 316 8.1510 0.00000 317 8.2235 0.00000 318 8.2346 0.00000 319 8.2536 0.00000 320 8.2816 0.00000 321 8.3233 0.00000 322 8.3725 0.00000 323 8.3778 0.00000 324 8.3810 0.00000 325 8.5050 0.00000 326 8.5222 0.00000 327 8.5318 0.00000 328 8.5416 0.00000 329 8.5463 0.00000 330 8.5809 0.00000 331 8.6048 0.00000 332 8.7499 0.00000 333 8.7601 0.00000 334 8.7654 0.00000 335 8.7698 0.00000 336 8.7856 0.00000 337 8.8157 0.00000 338 8.8747 0.00000 339 8.8774 0.00000 340 8.9241 0.00000 341 8.9311 0.00000 342 8.9415 0.00000 343 8.9835 0.00000 344 9.0144 0.00000 345 9.0598 0.00000 346 9.0902 0.00000 347 9.1151 0.00000 348 9.1375 0.00000 349 9.1400 0.00000 350 9.1513 0.00000 351 9.2369 0.00000 352 9.2706 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0166 2.00000 2 -28.0166 2.00000 3 -27.6295 2.00000 4 -27.6295 2.00000 5 -27.5425 2.00000 6 -27.5425 2.00000 7 -27.5360 2.00000 8 -27.5360 2.00000 9 -23.4824 2.00000 10 -23.4744 2.00000 11 -23.4140 2.00000 12 -23.4090 2.00000 13 -23.1091 2.00000 14 -23.1026 2.00000 15 -23.0494 2.00000 16 -23.0458 2.00000 17 -20.0464 2.00000 18 -20.0237 2.00000 19 -19.9474 2.00000 20 -19.9179 2.00000 21 -19.7893 2.00000 22 -19.7813 2.00000 23 -19.7462 2.00000 24 -19.7450 2.00000 25 -19.6708 2.00000 26 -19.6549 2.00000 27 -19.6342 2.00000 28 -19.6326 2.00000 29 -19.5792 2.00000 30 -19.5790 2.00000 31 -19.5630 2.00000 32 -19.5426 2.00000 33 -19.5324 2.00000 34 -19.5088 2.00000 35 -19.5081 2.00000 36 -19.4731 2.00000 37 -19.3123 2.00000 38 -19.2936 2.00000 39 -19.2475 2.00000 40 -19.2396 2.00000 41 -19.2305 2.00000 42 -19.2238 2.00000 43 -19.1986 2.00000 44 -19.1942 2.00000 45 -19.1888 2.00000 46 -19.1711 2.00000 47 -19.1232 2.00000 48 -19.1180 2.00000 49 -19.0953 2.00000 50 -19.0731 2.00000 51 -18.9458 2.00000 52 -18.9075 2.00000 53 -18.9059 2.00000 54 -18.9002 2.00000 55 -18.8699 2.00000 56 -18.8490 2.00000 57 -18.8488 2.00000 58 -18.8475 2.00000 59 -18.7933 2.00000 60 -18.7751 2.00000 61 -18.7392 2.00000 62 -18.7178 2.00000 63 -13.4456 2.00000 64 -13.4451 2.00000 65 -12.8872 2.00000 66 -12.8869 2.00000 67 -12.8337 2.00000 68 -12.8330 2.00000 69 -12.7417 2.00000 70 -12.7416 2.00000 71 -11.5297 2.00000 72 -11.5293 2.00000 73 -11.5211 2.00000 74 -11.5203 2.00000 75 -11.4917 2.00000 76 -11.4914 2.00000 77 -11.1707 2.00000 78 -11.1707 2.00000 79 -11.1459 2.00000 80 -11.1456 2.00000 81 -11.1336 2.00000 82 -11.1335 2.00000 83 -11.1202 2.00000 84 -11.1197 2.00000 85 -11.0893 2.00000 86 -11.0893 2.00000 87 -11.0620 2.00000 88 -11.0619 2.00000 89 -11.0373 2.00000 90 -11.0370 2.00000 91 -11.0345 2.00000 92 -11.0343 2.00000 93 -11.0228 2.00000 94 -11.0226 2.00000 95 -9.4797 2.00000 96 -9.2877 2.00000 97 -9.2626 2.00000 98 -9.0860 2.00000 99 -9.0432 2.00000 100 -8.8609 2.00000 101 -8.8470 2.00000 102 -8.6871 2.00000 103 -8.0652 2.00000 104 -8.0053 2.00000 105 -7.8930 2.00000 106 -7.7181 2.00000 107 -7.7136 2.00000 108 -7.6628 2.00000 109 -7.6509 2.00000 110 -7.6319 2.00000 111 -7.5775 2.00000 112 -7.5715 2.00000 113 -7.5080 2.00000 114 -7.4537 2.00000 115 -7.4366 2.00000 116 -7.3839 2.00000 117 -7.3764 2.00000 118 -7.3614 2.00000 119 -7.3182 2.00000 120 -7.3011 2.00000 121 -7.2643 2.00000 122 -7.2040 2.00000 123 -7.1404 2.00000 124 -7.0737 2.00000 125 -7.0614 2.00000 126 -6.9191 2.00000 127 -6.9063 2.00000 128 -6.8924 2.00000 129 -6.7774 2.00000 130 -6.7327 2.00000 131 -6.6812 2.00000 132 -6.6719 2.00000 133 -6.5966 2.00000 134 -6.5719 2.00000 135 -6.5501 2.00000 136 -6.5311 2.00000 137 -6.3949 2.00000 138 -6.3032 2.00000 139 -6.2987 2.00000 140 -6.2704 2.00000 141 -6.2571 2.00000 142 -6.1498 2.00000 143 -6.1471 2.00000 144 -6.1135 2.00000 145 -5.9292 2.00000 146 -5.9174 2.00000 147 -5.7228 2.00000 148 -5.7061 2.00000 149 -5.3527 2.00000 150 -5.3176 2.00000 151 -5.1750 2.00000 152 -5.1652 2.00000 153 -4.9551 2.00000 154 -4.9522 2.00000 155 -4.8254 2.00000 156 -4.8034 2.00000 157 -4.7767 2.00000 158 -4.7490 2.00000 159 -4.6595 2.00000 160 -4.6340 2.00000 161 -4.6274 2.00000 162 -4.6059 2.00000 163 -4.4482 2.00000 164 -4.4381 2.00000 165 -4.3191 2.00000 166 -4.2885 2.00000 167 -4.2475 2.00000 168 -4.2066 2.00000 169 -3.8316 2.00000 170 -3.8286 2.00000 171 -3.7773 2.00000 172 -3.6732 2.00000 173 -3.6119 2.00000 174 -3.6059 2.00000 175 -3.5323 2.00000 176 -3.4676 2.00000 177 -3.3831 2.00000 178 -3.3662 2.00000 179 -3.3524 2.00000 180 -3.3269 2.00000 181 -3.3017 2.00000 182 -3.2617 2.00000 183 -3.2313 2.00000 184 -3.2231 2.00000 185 -3.1967 2.00000 186 -3.1746 2.00000 187 -3.1684 2.00000 188 -3.1329 2.00000 189 -3.1223 2.00000 190 -3.1094 2.00000 191 -3.0770 2.00000 192 -3.0591 2.00000 193 -3.0336 2.00000 194 -2.9749 2.00000 195 -2.9295 2.00000 196 -2.9051 2.00000 197 -2.8722 2.00000 198 -2.8629 2.00000 199 -2.7780 2.00000 200 -2.7719 2.00000 201 -2.7464 2.00000 202 -2.7396 2.00000 203 -2.6192 2.00000 204 -2.6159 2.00000 205 -2.5935 2.00000 206 -2.5738 2.00000 207 -2.5224 2.00000 208 -2.5107 2.00000 209 -2.3804 2.00000 210 -2.3478 2.00000 211 -2.3382 2.00000 212 -2.3355 2.00000 213 -2.2636 2.00000 214 -2.2568 2.00000 215 -2.1972 2.00000 216 -2.1919 2.00000 217 -2.1711 2.00000 218 -2.0677 2.00000 219 -2.0330 2.00000 220 -1.9727 2.00000 221 -1.9654 2.00000 222 -1.9431 2.00000 223 -1.8705 2.00000 224 -1.7814 2.00000 225 -1.7759 2.00000 226 -1.7715 2.00000 227 -1.7641 2.00000 228 -1.7474 2.00000 229 -1.5785 2.00000 230 -1.5610 2.00000 231 -1.5534 2.00000 232 -1.5429 2.00000 233 -1.4988 2.00000 234 -1.4849 2.00000 235 -1.4399 2.00000 236 -1.4060 2.00000 237 -1.3623 2.00000 238 -1.3237 2.00000 239 -1.2830 2.00000 240 -1.2407 2.00000 241 -1.2193 2.00000 242 -1.2116 2.00000 243 -1.2049 2.00000 244 -1.1983 2.00000 245 -1.1551 2.00000 246 -1.1434 2.00000 247 -1.1205 2.00000 248 -1.0777 2.00000 249 -1.0754 2.00000 250 -1.0460 2.00000 251 -1.0216 2.00000 252 -1.0056 2.00000 253 -1.0005 2.00000 254 -0.9761 2.00000 255 -0.9486 2.00000 256 -0.9397 2.00000 257 -0.9266 2.00000 258 -0.9144 2.00000 259 -0.9073 2.00000 260 -0.8967 2.00000 261 -0.8552 2.00000 262 -0.8542 2.00000 263 -0.8350 2.00000 264 -0.8194 2.00000 265 -0.8056 2.00000 266 -0.7957 2.00000 267 -0.7796 2.00000 268 -0.7364 2.00000 269 -0.7336 2.00000 270 -0.7312 2.00000 271 -0.7183 2.00000 272 -0.6685 2.00000 273 -0.6508 2.00000 274 -0.6412 2.00000 275 -0.5759 2.00000 276 -0.5700 2.00000 277 -0.5562 2.00000 278 -0.4523 2.00000 279 -0.3763 2.00000 280 -0.3635 2.00000 281 5.3718 0.00000 282 5.6926 0.00000 283 5.7883 0.00000 284 5.8704 0.00000 285 6.4084 0.00000 286 6.4666 0.00000 287 6.5958 0.00000 288 6.7251 0.00000 289 6.7538 0.00000 290 6.9065 0.00000 291 7.1001 0.00000 292 7.1099 0.00000 293 7.1440 0.00000 294 7.2655 0.00000 295 7.2752 0.00000 296 7.3782 0.00000 297 7.3812 0.00000 298 7.4669 0.00000 299 7.5025 0.00000 300 7.5174 0.00000 301 7.5878 0.00000 302 7.6568 0.00000 303 7.6657 0.00000 304 7.8029 0.00000 305 7.8333 0.00000 306 7.8491 0.00000 307 7.8764 0.00000 308 7.9077 0.00000 309 7.9188 0.00000 310 7.9561 0.00000 311 8.0206 0.00000 312 8.0207 0.00000 313 8.0632 0.00000 314 8.1173 0.00000 315 8.1195 0.00000 316 8.1546 0.00000 317 8.1897 0.00000 318 8.1941 0.00000 319 8.2526 0.00000 320 8.2683 0.00000 321 8.3597 0.00000 322 8.3661 0.00000 323 8.3996 0.00000 324 8.4014 0.00000 325 8.4571 0.00000 326 8.4578 0.00000 327 8.5149 0.00000 328 8.5170 0.00000 329 8.5468 0.00000 330 8.5757 0.00000 331 8.6295 0.00000 332 8.6448 0.00000 333 8.7019 0.00000 334 8.7041 0.00000 335 8.7588 0.00000 336 8.7862 0.00000 337 8.8080 0.00000 338 8.8343 0.00000 339 8.8471 0.00000 340 8.9400 0.00000 341 8.9510 0.00000 342 9.0083 0.00000 343 9.0329 0.00000 344 9.0423 0.00000 345 9.0881 0.00000 346 9.1045 0.00000 347 9.1495 0.00000 348 9.1575 0.00000 349 9.1665 0.00000 350 9.1798 0.00000 351 9.2044 0.00000 352 9.2823 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0166 2.00000 2 -28.0166 2.00000 3 -27.6296 2.00000 4 -27.6295 2.00000 5 -27.5425 2.00000 6 -27.5425 2.00000 7 -27.5361 2.00000 8 -27.5360 2.00000 9 -23.4816 2.00000 10 -23.4752 2.00000 11 -23.4149 2.00000 12 -23.4082 2.00000 13 -23.1096 2.00000 14 -23.1021 2.00000 15 -23.0489 2.00000 16 -23.0464 2.00000 17 -20.0472 2.00000 18 -20.0228 2.00000 19 -19.9477 2.00000 20 -19.9174 2.00000 21 -19.7874 2.00000 22 -19.7816 2.00000 23 -19.7483 2.00000 24 -19.7455 2.00000 25 -19.6689 2.00000 26 -19.6560 2.00000 27 -19.6339 2.00000 28 -19.6335 2.00000 29 -19.5808 2.00000 30 -19.5775 2.00000 31 -19.5643 2.00000 32 -19.5401 2.00000 33 -19.5329 2.00000 34 -19.5102 2.00000 35 -19.5082 2.00000 36 -19.4724 2.00000 37 -19.3081 2.00000 38 -19.2958 2.00000 39 -19.2533 2.00000 40 -19.2344 2.00000 41 -19.2324 2.00000 42 -19.2245 2.00000 43 -19.2013 2.00000 44 -19.1900 2.00000 45 -19.1880 2.00000 46 -19.1746 2.00000 47 -19.1261 2.00000 48 -19.1099 2.00000 49 -19.0926 2.00000 50 -19.0780 2.00000 51 -18.9449 2.00000 52 -18.9073 2.00000 53 -18.9073 2.00000 54 -18.9007 2.00000 55 -18.8706 2.00000 56 -18.8491 2.00000 57 -18.8477 2.00000 58 -18.8472 2.00000 59 -18.7931 2.00000 60 -18.7752 2.00000 61 -18.7393 2.00000 62 -18.7178 2.00000 63 -13.4460 2.00000 64 -13.4447 2.00000 65 -12.8894 2.00000 66 -12.8846 2.00000 67 -12.8348 2.00000 68 -12.8317 2.00000 69 -12.7439 2.00000 70 -12.7394 2.00000 71 -11.5297 2.00000 72 -11.5294 2.00000 73 -11.5224 2.00000 74 -11.5190 2.00000 75 -11.4917 2.00000 76 -11.4915 2.00000 77 -11.1730 2.00000 78 -11.1677 2.00000 79 -11.1453 2.00000 80 -11.1427 2.00000 81 -11.1400 2.00000 82 -11.1341 2.00000 83 -11.1199 2.00000 84 -11.1169 2.00000 85 -11.0906 2.00000 86 -11.0893 2.00000 87 -11.0647 2.00000 88 -11.0591 2.00000 89 -11.0388 2.00000 90 -11.0358 2.00000 91 -11.0352 2.00000 92 -11.0330 2.00000 93 -11.0240 2.00000 94 -11.0214 2.00000 95 -9.4793 2.00000 96 -9.2871 2.00000 97 -9.2607 2.00000 98 -9.0894 2.00000 99 -9.0364 2.00000 100 -8.8625 2.00000 101 -8.8561 2.00000 102 -8.6823 2.00000 103 -8.0692 2.00000 104 -7.9991 2.00000 105 -7.8919 2.00000 106 -7.7408 2.00000 107 -7.7030 2.00000 108 -7.6596 2.00000 109 -7.6545 2.00000 110 -7.6232 2.00000 111 -7.6175 2.00000 112 -7.5033 2.00000 113 -7.5023 2.00000 114 -7.4706 2.00000 115 -7.4348 2.00000 116 -7.4173 2.00000 117 -7.3790 2.00000 118 -7.3268 2.00000 119 -7.3199 2.00000 120 -7.3109 2.00000 121 -7.2641 2.00000 122 -7.1861 2.00000 123 -7.1652 2.00000 124 -7.0995 2.00000 125 -7.0286 2.00000 126 -6.9076 2.00000 127 -6.9062 2.00000 128 -6.8901 2.00000 129 -6.7969 2.00000 130 -6.7512 2.00000 131 -6.6509 2.00000 132 -6.6409 2.00000 133 -6.6380 2.00000 134 -6.6304 2.00000 135 -6.5295 2.00000 136 -6.5043 2.00000 137 -6.3803 2.00000 138 -6.3041 2.00000 139 -6.2984 2.00000 140 -6.2689 2.00000 141 -6.2565 2.00000 142 -6.1763 2.00000 143 -6.1276 2.00000 144 -6.1125 2.00000 145 -5.9453 2.00000 146 -5.8964 2.00000 147 -5.7245 2.00000 148 -5.7133 2.00000 149 -5.3668 2.00000 150 -5.2621 2.00000 151 -5.2111 2.00000 152 -5.1610 2.00000 153 -4.9795 2.00000 154 -4.9454 2.00000 155 -4.8399 2.00000 156 -4.8065 2.00000 157 -4.7815 2.00000 158 -4.6807 2.00000 159 -4.6780 2.00000 160 -4.6396 2.00000 161 -4.6219 2.00000 162 -4.6066 2.00000 163 -4.4940 2.00000 164 -4.4202 2.00000 165 -4.3124 2.00000 166 -4.2966 2.00000 167 -4.2441 2.00000 168 -4.2113 2.00000 169 -3.8320 2.00000 170 -3.8224 2.00000 171 -3.7883 2.00000 172 -3.6684 2.00000 173 -3.6270 2.00000 174 -3.5990 2.00000 175 -3.4953 2.00000 176 -3.4601 2.00000 177 -3.3963 2.00000 178 -3.3619 2.00000 179 -3.3578 2.00000 180 -3.3219 2.00000 181 -3.2910 2.00000 182 -3.2860 2.00000 183 -3.2474 2.00000 184 -3.2118 2.00000 185 -3.1842 2.00000 186 -3.1776 2.00000 187 -3.1498 2.00000 188 -3.1269 2.00000 189 -3.1096 2.00000 190 -3.1070 2.00000 191 -3.0914 2.00000 192 -3.0663 2.00000 193 -3.0278 2.00000 194 -3.0032 2.00000 195 -2.9421 2.00000 196 -2.9336 2.00000 197 -2.8646 2.00000 198 -2.8300 2.00000 199 -2.7824 2.00000 200 -2.7573 2.00000 201 -2.7377 2.00000 202 -2.7339 2.00000 203 -2.6251 2.00000 204 -2.6144 2.00000 205 -2.6017 2.00000 206 -2.5627 2.00000 207 -2.5162 2.00000 208 -2.5022 2.00000 209 -2.4188 2.00000 210 -2.3447 2.00000 211 -2.3304 2.00000 212 -2.3240 2.00000 213 -2.2791 2.00000 214 -2.2464 2.00000 215 -2.2108 2.00000 216 -2.1785 2.00000 217 -2.1626 2.00000 218 -2.0814 2.00000 219 -1.9953 2.00000 220 -1.9938 2.00000 221 -1.9786 2.00000 222 -1.9536 2.00000 223 -1.8736 2.00000 224 -1.8043 2.00000 225 -1.7743 2.00000 226 -1.7642 2.00000 227 -1.7610 2.00000 228 -1.7559 2.00000 229 -1.5722 2.00000 230 -1.5561 2.00000 231 -1.5529 2.00000 232 -1.5453 2.00000 233 -1.4866 2.00000 234 -1.4826 2.00000 235 -1.4322 2.00000 236 -1.4022 2.00000 237 -1.3642 2.00000 238 -1.3101 2.00000 239 -1.2724 2.00000 240 -1.2719 2.00000 241 -1.2373 2.00000 242 -1.2331 2.00000 243 -1.2091 2.00000 244 -1.1964 2.00000 245 -1.1707 2.00000 246 -1.1577 2.00000 247 -1.1024 2.00000 248 -1.0953 2.00000 249 -1.0605 2.00000 250 -1.0280 2.00000 251 -1.0211 2.00000 252 -1.0049 2.00000 253 -0.9763 2.00000 254 -0.9453 2.00000 255 -0.9440 2.00000 256 -0.9321 2.00000 257 -0.9230 2.00000 258 -0.9110 2.00000 259 -0.8957 2.00000 260 -0.8854 2.00000 261 -0.8819 2.00000 262 -0.8790 2.00000 263 -0.8660 2.00000 264 -0.8280 2.00000 265 -0.8168 2.00000 266 -0.7755 2.00000 267 -0.7712 2.00000 268 -0.7388 2.00000 269 -0.7200 2.00000 270 -0.7118 2.00000 271 -0.7098 2.00000 272 -0.6895 2.00000 273 -0.6497 2.00000 274 -0.6421 2.00000 275 -0.5858 2.00000 276 -0.5834 2.00000 277 -0.5491 2.00000 278 -0.4712 2.00000 279 -0.3652 2.00000 280 -0.3545 2.00000 281 5.4561 0.00000 282 5.7186 0.00000 283 5.9431 0.00000 284 5.9705 0.00000 285 6.0510 0.00000 286 6.2226 0.00000 287 6.3371 0.00000 288 6.7326 0.00000 289 7.0009 0.00000 290 7.0018 0.00000 291 7.1503 0.00000 292 7.2116 0.00000 293 7.2158 0.00000 294 7.2672 0.00000 295 7.3332 0.00000 296 7.3864 0.00000 297 7.3928 0.00000 298 7.4115 0.00000 299 7.4542 0.00000 300 7.5767 0.00000 301 7.6313 0.00000 302 7.6636 0.00000 303 7.7477 0.00000 304 7.7564 0.00000 305 7.7876 0.00000 306 7.8526 0.00000 307 7.8825 0.00000 308 7.8940 0.00000 309 7.9370 0.00000 310 7.9665 0.00000 311 8.0073 0.00000 312 8.0485 0.00000 313 8.0638 0.00000 314 8.1028 0.00000 315 8.1414 0.00000 316 8.1577 0.00000 317 8.1682 0.00000 318 8.2240 0.00000 319 8.2259 0.00000 320 8.2461 0.00000 321 8.2913 0.00000 322 8.3371 0.00000 323 8.3500 0.00000 324 8.3689 0.00000 325 8.4256 0.00000 326 8.4387 0.00000 327 8.4506 0.00000 328 8.5496 0.00000 329 8.5579 0.00000 330 8.6322 0.00000 331 8.6325 0.00000 332 8.7002 0.00000 333 8.7174 0.00000 334 8.7532 0.00000 335 8.7671 0.00000 336 8.7894 0.00000 337 8.7951 0.00000 338 8.8792 0.00000 339 8.8810 0.00000 340 8.8829 0.00000 341 8.9122 0.00000 342 8.9266 0.00000 343 8.9763 0.00000 344 9.0372 0.00000 345 9.0458 0.00000 346 9.0975 0.00000 347 9.1858 0.00000 348 9.1920 0.00000 349 9.2099 0.00000 350 9.2139 0.00000 351 9.2485 0.00000 352 9.2858 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.145 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.145 -2.156 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.734 0.000 -0.000 -16.488 0.000 -0.000 -0.001 -0.001 0.000 -16.736 0.001 0.000 -16.490 0.001 -0.001 -0.001 -0.000 0.001 -16.735 -0.000 0.001 -16.489 0.000 0.000 -16.488 0.000 -0.000 -16.238 0.000 -0.000 -0.001 -0.001 0.000 -16.490 0.001 0.000 -16.240 0.001 -0.001 -0.001 -0.000 0.001 -16.489 -0.000 0.001 -16.240 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.222 0.000 0.090 0.016 0.000 -0.078 -0.002 0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 3.375 0.000 0.000 -1.348 0.000 0.000 0.034 0.010 0.000 0.000 0.000 -0.018 0.090 0.000 3.243 -0.004 0.000 -1.246 0.012 0.000 0.000 0.034 -0.014 -0.006 -0.025 0.016 0.000 -0.004 3.310 0.000 0.012 -1.300 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.348 0.000 0.000 1.333 0.000 0.000 -0.027 -0.008 0.000 0.000 0.000 0.018 -0.078 0.000 -1.246 0.012 0.000 1.259 -0.020 0.000 0.000 -0.028 0.014 0.006 0.025 -0.002 0.000 0.012 -1.300 0.000 -0.020 1.301 0.000 0.000 0.014 0.009 0.011 0.000 0.000 0.034 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.034 -0.018 0.000 -0.028 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.006 -0.010 0.000 0.006 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994638 Edisp (eV): -12.68843 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.70057 1159.70057 1159.70057 Ewald -5370.20937 -8310.81147 -7332.35262 0.00000 0.00000 413.51689 Hartree 5871.09558 3873.27883 4322.17575 0.00001 0.00006 273.93321 E(xc) -2509.71423 -2514.23591 -2511.22952 0.00014 0.00002 1.24965 Local -8788.44609 -4055.58330 -5290.33252 0.00177 -0.00006 -661.43865 n-local -688.24010 -696.54959 -688.97450 -0.01477 -0.00020 -1.70090 augment 157.20566 170.10947 156.64592 -0.00196 -0.00011 -0.90332 Kinetic 10181.86424 10389.41369 10198.32487 0.06249 0.00076 -24.85556 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.79077 -14.81215 -13.51469 -0.00000 0.00000 0.26949 ------------------------------------------------------------------------------------- Total -0.53450 0.51014 0.44326 0.00000 0.00000 0.07081 in kB -0.57515 0.54894 0.47697 0.00000 0.00000 0.07620 external pressure = 0.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.95 direct lattice vectors reciprocal lattice vectors 19.729456489 0.000000000 -0.103268779 0.050709863 -0.062493641 0.004628979 9.864728245 8.000813998 -0.051634390 0.000000000 0.124987283 0.000000000 -0.861450468 0.000000000 9.437077793 0.000554912 0.000000000 0.106015660 length of vectors 19.729726754 12.701517787 9.476314378 0.080612486 0.124987283 0.106017112 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.137E-04 0.511E+02 0.127E+03 0.191E-10 -.516E+02 0.573E+00 0.000E+00 0.512E+00 0.341E-02 -.217E-06 -.461E-03 0.128E+03 -.137E-04 -.511E+02 -.127E+03 -.194E-10 0.516E+02 -.573E+00 0.000E+00 -.512E+00 -.341E-02 0.217E-06 0.461E-03 -.133E+03 -.643E-05 0.565E+02 0.132E+03 -.166E-10 -.568E+02 0.772E+00 0.847E-21 0.280E+00 -.412E-02 0.157E-06 -.277E-02 0.133E+03 0.643E-05 -.565E+02 -.132E+03 0.163E-10 0.568E+02 -.772E+00 -.847E-21 -.280E+00 0.412E-02 -.157E-06 0.277E-02 -.342E+02 -.766E+02 -.645E+02 0.337E+02 0.760E+02 0.651E+02 0.465E+00 0.593E+00 -.489E+00 0.131E-02 0.690E-03 0.689E-02 0.342E+02 -.766E+02 0.645E+02 -.337E+02 0.760E+02 -.651E+02 -.465E+00 0.593E+00 0.489E+00 -.131E-02 0.690E-03 -.689E-02 0.342E+02 0.766E+02 0.645E+02 -.337E+02 -.760E+02 -.651E+02 -.465E+00 -.593E+00 0.489E+00 -.131E-02 -.690E-03 -.689E-02 -.342E+02 0.766E+02 -.645E+02 0.337E+02 -.760E+02 0.651E+02 0.465E+00 -.593E+00 -.489E+00 0.131E-02 -.690E-03 0.689E-02 -.719E-12 -.603E-13 -.210E-11 -.777E-14 0.506E-13 -.822E-13 0.505E-28 0.000E+00 0.202E-27 0.171E-12 0.621E-12 -.387E-12 -.700E-13 0.140E-12 0.619E-13 0.353E-13 -.349E-13 -.924E-14 -.343E-26 0.000E+00 0.000E+00 -.444E-12 0.113E-12 0.112E-11 -.576E-13 -.412E-13 -.253E-13 0.341E-13 -.777E-14 -.354E-14 0.379E-27 0.000E+00 0.000E+00 0.136E-12 0.104E-13 -.619E-12 -.446E-12 -.347E-12 0.188E-11 0.116E-13 0.443E-13 0.629E-13 0.757E-27 0.000E+00 0.000E+00 -.923E-12 -.407E-12 0.327E-12 -.179E+01 0.197E+01 0.463E+01 0.175E+01 -.184E+01 -.512E+01 0.513E-01 -.972E-01 0.456E+00 0.413E-03 -.839E-03 -.213E-02 0.179E+01 0.197E+01 -.463E+01 -.175E+01 -.184E+01 0.512E+01 -.513E-01 -.972E-01 -.456E+00 -.413E-03 -.839E-03 0.213E-02 0.179E+01 -.197E+01 -.463E+01 -.175E+01 0.184E+01 0.512E+01 -.513E-01 0.972E-01 -.456E+00 -.413E-03 0.839E-03 0.213E-02 -.179E+01 -.197E+01 0.463E+01 0.175E+01 0.184E+01 -.512E+01 0.513E-01 0.972E-01 0.456E+00 0.413E-03 0.839E-03 -.213E-02 -.581E+02 -.163E+01 -.278E+01 0.571E+02 -.122E+00 0.366E+01 0.105E+01 0.181E+01 -.915E+00 0.130E-02 -.151E-02 0.893E-03 0.581E+02 -.163E+01 0.278E+01 -.571E+02 -.122E+00 -.366E+01 -.105E+01 0.181E+01 0.915E+00 -.130E-02 -.151E-02 -.893E-03 0.581E+02 0.163E+01 0.278E+01 -.571E+02 0.122E+00 -.366E+01 -.105E+01 -.181E+01 0.915E+00 -.130E-02 0.151E-02 -.893E-03 -.581E+02 0.163E+01 -.278E+01 0.571E+02 0.122E+00 0.366E+01 0.105E+01 -.181E+01 -.915E+00 0.130E-02 0.151E-02 0.893E-03 0.458E+02 0.319E+01 0.956E+01 -.481E+02 -.226E+01 -.925E+01 0.225E+01 -.967E+00 -.326E+00 0.103E-02 -.167E-02 -.278E-02 -.458E+02 0.319E+01 -.956E+01 0.481E+02 -.226E+01 0.925E+01 -.225E+01 -.967E+00 0.326E+00 -.103E-02 -.167E-02 0.278E-02 -.458E+02 -.319E+01 -.956E+01 0.481E+02 0.226E+01 0.925E+01 -.225E+01 0.967E+00 0.326E+00 -.103E-02 0.167E-02 0.278E-02 0.458E+02 -.319E+01 0.956E+01 -.481E+02 0.226E+01 -.925E+01 0.225E+01 0.967E+00 -.326E+00 0.103E-02 0.167E-02 -.278E-02 0.168E+02 -.742E-05 -.556E+02 -.173E+02 -.135E-10 0.558E+02 0.426E+00 0.000E+00 -.245E+00 0.136E-02 0.345E-06 -.146E-01 -.168E+02 0.742E-05 0.556E+02 0.173E+02 0.135E-10 -.558E+02 -.426E+00 0.000E+00 0.245E+00 -.136E-02 -.345E-06 0.146E-01 0.312E+02 -.751E-05 0.761E+02 -.317E+02 -.114E-10 -.767E+02 0.546E+00 0.000E+00 0.607E+00 0.104E-02 -.369E-08 -.947E-02 -.312E+02 0.751E-05 -.761E+02 0.317E+02 0.112E-10 0.767E+02 -.546E+00 0.000E+00 -.607E+00 -.104E-02 0.369E-08 0.947E-02 0.200E+02 -.802E+02 0.297E+02 -.203E+02 0.804E+02 -.301E+02 0.250E+00 -.124E+00 0.347E+00 -.284E-03 -.122E-02 -.234E-02 -.200E+02 -.802E+02 -.297E+02 0.203E+02 0.804E+02 0.301E+02 -.250E+00 -.124E+00 -.347E+00 0.284E-03 -.122E-02 0.234E-02 -.200E+02 0.802E+02 -.297E+02 0.203E+02 -.804E+02 0.301E+02 -.250E+00 0.124E+00 -.347E+00 0.284E-03 0.122E-02 0.234E-02 0.200E+02 0.802E+02 0.297E+02 -.203E+02 -.804E+02 -.301E+02 0.250E+00 0.124E+00 0.347E+00 -.284E-03 0.122E-02 -.234E-02 0.282E+02 -.215E+03 0.977E+02 -.383E+02 0.250E+03 -.117E+03 0.102E+02 -.355E+02 0.198E+02 -.417E-02 0.489E-02 -.496E-03 -.282E+02 -.215E+03 -.977E+02 0.383E+02 0.250E+03 0.117E+03 -.102E+02 -.355E+02 -.198E+02 0.417E-02 0.489E-02 0.496E-03 -.282E+02 0.215E+03 -.977E+02 0.383E+02 -.250E+03 0.117E+03 -.102E+02 0.355E+02 -.198E+02 0.417E-02 -.489E-02 0.496E-03 0.282E+02 0.215E+03 0.977E+02 -.383E+02 -.250E+03 -.117E+03 0.102E+02 0.355E+02 0.198E+02 -.417E-02 -.489E-02 -.496E-03 0.402E+01 0.224E+03 0.116E+03 -.130E+02 -.260E+03 -.138E+03 0.896E+01 0.358E+02 0.220E+02 0.756E-02 -.187E-03 -.353E-02 -.402E+01 0.224E+03 -.116E+03 0.130E+02 -.260E+03 0.138E+03 -.896E+01 0.358E+02 -.220E+02 -.756E-02 -.187E-03 0.353E-02 -.402E+01 -.224E+03 -.116E+03 0.130E+02 0.260E+03 0.138E+03 -.896E+01 -.358E+02 -.220E+02 -.756E-02 0.187E-03 0.353E-02 0.402E+01 -.224E+03 0.116E+03 -.130E+02 0.260E+03 -.138E+03 0.896E+01 -.358E+02 0.220E+02 0.756E-02 0.187E-03 -.353E-02 0.335E+02 0.283E+01 -.238E+03 -.478E+02 -.369E+01 0.279E+03 0.145E+02 0.862E+00 -.416E+02 0.107E-03 -.255E-02 0.214E-02 -.335E+02 0.283E+01 0.238E+03 0.478E+02 -.369E+01 -.279E+03 -.145E+02 0.862E+00 0.416E+02 -.107E-03 -.255E-02 -.214E-02 -.335E+02 -.283E+01 0.238E+03 0.478E+02 0.369E+01 -.279E+03 -.145E+02 -.862E+00 0.416E+02 -.107E-03 0.255E-02 -.214E-02 0.335E+02 -.283E+01 -.238E+03 -.478E+02 0.369E+01 0.279E+03 0.145E+02 -.862E+00 -.416E+02 0.107E-03 0.255E-02 0.214E-02 -.141E+02 -.201E+03 0.106E+03 0.575E+01 0.235E+03 -.124E+03 0.849E+01 -.338E+02 0.176E+02 0.321E-02 -.251E-02 -.145E-03 0.141E+02 -.201E+03 -.106E+03 -.575E+01 0.235E+03 0.124E+03 -.849E+01 -.338E+02 -.176E+02 -.320E-02 -.251E-02 0.145E-03 0.141E+02 0.201E+03 -.106E+03 -.575E+01 -.235E+03 0.124E+03 -.849E+01 0.338E+02 -.176E+02 -.321E-02 0.251E-02 0.145E-03 -.141E+02 0.201E+03 0.106E+03 0.575E+01 -.235E+03 -.124E+03 0.849E+01 0.338E+02 0.176E+02 0.320E-02 0.251E-02 -.145E-03 0.180E+02 0.197E+03 0.108E+03 -.289E+02 -.230E+03 -.126E+03 0.109E+02 0.330E+02 0.178E+02 -.675E-02 -.543E-02 -.534E-02 -.180E+02 0.197E+03 -.108E+03 0.289E+02 -.230E+03 0.126E+03 -.109E+02 0.330E+02 -.178E+02 0.675E-02 -.543E-02 0.534E-02 -.180E+02 -.197E+03 -.108E+03 0.289E+02 0.230E+03 0.126E+03 -.109E+02 -.330E+02 -.178E+02 0.675E-02 0.543E-02 0.534E-02 0.180E+02 -.197E+03 0.108E+03 -.289E+02 0.230E+03 -.126E+03 0.109E+02 -.330E+02 0.178E+02 -.675E-02 0.543E-02 -.534E-02 0.318E+02 -.179E+01 -.217E+03 -.440E+02 0.296E+01 0.256E+03 0.123E+02 -.114E+01 -.386E+02 -.643E-02 -.327E-02 -.136E-02 -.318E+02 -.179E+01 0.217E+03 0.440E+02 0.296E+01 -.256E+03 -.123E+02 -.114E+01 0.386E+02 0.643E-02 -.327E-02 0.136E-02 -.318E+02 0.179E+01 0.217E+03 0.440E+02 -.296E+01 -.256E+03 -.123E+02 0.114E+01 0.386E+02 0.643E-02 0.327E-02 0.136E-02 0.318E+02 0.179E+01 -.217E+03 -.440E+02 -.296E+01 0.256E+03 0.123E+02 0.114E+01 -.386E+02 -.643E-02 0.327E-02 -.136E-02 -.247E+03 -.490E+02 -.101E+02 0.287E+03 0.555E+02 0.138E+02 -.405E+02 -.642E+01 -.372E+01 -.355E-02 -.131E-02 -.181E-02 0.247E+03 -.490E+02 0.101E+02 -.287E+03 0.555E+02 -.138E+02 0.405E+02 -.642E+01 0.372E+01 0.355E-02 -.131E-02 0.181E-02 0.247E+03 0.490E+02 0.101E+02 -.287E+03 -.555E+02 -.138E+02 0.405E+02 0.642E+01 0.372E+01 0.355E-02 0.131E-02 0.181E-02 -.247E+03 0.490E+02 -.101E+02 0.287E+03 -.555E+02 0.138E+02 -.405E+02 0.642E+01 -.372E+01 -.355E-02 0.131E-02 -.181E-02 -.270E+03 0.182E+02 -.221E+00 0.317E+03 -.194E+02 0.101E+01 -.470E+02 0.120E+01 -.814E+00 0.329E-02 -.357E-02 -.192E-02 0.270E+03 0.182E+02 0.221E+00 -.317E+03 -.194E+02 -.101E+01 0.470E+02 0.120E+01 0.814E+00 -.329E-02 -.357E-02 0.192E-02 0.270E+03 -.182E+02 0.221E+00 -.317E+03 0.194E+02 -.101E+01 0.470E+02 -.120E+01 0.814E+00 -.329E-02 0.357E-02 0.192E-02 -.270E+03 -.182E+02 -.221E+00 0.317E+03 0.194E+02 0.101E+01 -.470E+02 -.120E+01 -.814E+00 0.329E-02 0.357E-02 -.192E-02 -.359E+01 0.469E-05 -.116E+03 -.103E+02 0.114E-11 0.826E+02 0.139E+02 0.000E+00 0.330E+02 0.128E-01 0.589E-07 -.740E-02 0.359E+01 -.469E-05 0.116E+03 0.103E+02 -.128E-11 -.826E+02 -.139E+02 0.000E+00 -.330E+02 -.128E-01 -.589E-07 0.740E-02 0.988E+00 0.356E-05 -.110E+03 -.554E+01 0.251E-11 0.769E+02 0.458E+01 0.000E+00 0.328E+02 -.600E-03 0.407E-07 0.563E-02 -.988E+00 -.356E-05 0.110E+03 0.554E+01 -.175E-11 -.769E+02 -.458E+01 0.000E+00 -.328E+02 0.600E-03 -.407E-07 -.563E-02 0.227E+02 0.532E+02 0.250E+00 -.279E+02 -.209E+02 -.102E+02 0.517E+01 -.323E+02 0.100E+02 -.571E-02 -.129E-03 0.135E-03 -.227E+02 0.532E+02 -.250E+00 0.279E+02 -.209E+02 0.102E+02 -.517E+01 -.323E+02 -.100E+02 0.571E-02 -.129E-03 -.135E-03 -.227E+02 -.532E+02 -.250E+00 0.279E+02 0.209E+02 0.102E+02 -.517E+01 0.323E+02 -.100E+02 0.571E-02 0.129E-03 -.135E-03 0.227E+02 -.532E+02 0.250E+00 -.279E+02 0.209E+02 -.102E+02 0.517E+01 0.323E+02 0.100E+02 -.571E-02 0.129E-03 0.135E-03 0.183E+02 -.105E+03 0.151E+03 -.536E+02 0.986E+02 -.169E+03 0.353E+02 0.680E+01 0.182E+02 0.282E-02 -.558E-02 -.979E-02 -.183E+02 -.105E+03 -.151E+03 0.536E+02 0.986E+02 0.169E+03 -.353E+02 0.680E+01 -.182E+02 -.282E-02 -.558E-02 0.979E-02 -.183E+02 0.105E+03 -.151E+03 0.536E+02 -.986E+02 0.169E+03 -.353E+02 -.680E+01 -.182E+02 -.282E-02 0.558E-02 0.979E-02 0.183E+02 0.105E+03 0.151E+03 -.536E+02 -.986E+02 -.169E+03 0.353E+02 -.680E+01 0.182E+02 0.282E-02 0.558E-02 -.979E-02 0.243E+02 0.122E+03 0.727E+02 -.617E+02 -.111E+03 -.692E+02 0.374E+02 -.103E+02 -.352E+01 -.640E-02 -.159E-01 0.268E-01 -.243E+02 0.122E+03 -.727E+02 0.617E+02 -.111E+03 0.692E+02 -.374E+02 -.103E+02 0.352E+01 0.641E-02 -.159E-01 -.268E-01 -.243E+02 -.122E+03 -.727E+02 0.617E+02 0.111E+03 0.692E+02 -.374E+02 0.103E+02 0.352E+01 0.640E-02 0.159E-01 -.268E-01 0.243E+02 -.122E+03 0.727E+02 -.617E+02 0.111E+03 -.692E+02 0.374E+02 0.103E+02 -.352E+01 -.641E-02 0.159E-01 0.268E-01 -.183E+02 0.349E+02 -.285E+02 0.393E+02 -.129E+02 0.412E+02 -.210E+02 -.221E+02 -.127E+02 -.214E-02 -.406E-02 -.543E-02 0.183E+02 0.349E+02 0.285E+02 -.393E+02 -.129E+02 -.412E+02 0.210E+02 -.221E+02 0.127E+02 0.214E-02 -.406E-02 0.543E-02 0.183E+02 -.349E+02 0.285E+02 -.393E+02 0.129E+02 -.412E+02 0.210E+02 0.221E+02 0.127E+02 0.214E-02 0.406E-02 0.543E-02 -.183E+02 -.349E+02 -.285E+02 0.393E+02 0.129E+02 0.412E+02 -.210E+02 0.221E+02 -.127E+02 -.214E-02 0.406E-02 -.543E-02 0.318E+02 0.180E-04 -.509E+02 -.600E+02 0.404E-11 0.281E+02 0.281E+02 0.000E+00 0.228E+02 -.116E-01 0.133E-06 0.268E-01 -.318E+02 -.180E-04 0.509E+02 0.600E+02 -.410E-11 -.281E+02 -.281E+02 0.000E+00 -.228E+02 0.116E-01 -.133E-06 -.268E-01 -.716E+02 0.742E-05 -.368E+02 0.794E+02 0.169E-12 0.383E+02 -.783E+01 0.000E+00 -.150E+01 -.102E-02 0.235E-07 -.137E-02 0.716E+02 -.742E-05 0.368E+02 -.794E+02 -.171E-12 -.383E+02 0.783E+01 0.000E+00 0.150E+01 0.102E-02 -.235E-07 0.137E-02 0.325E+02 0.616E-07 -.908E+02 -.365E+02 0.137E-12 0.982E+02 0.403E+01 0.000E+00 -.738E+01 0.512E-03 0.252E-07 -.116E-02 -.325E+02 -.616E-07 0.908E+02 0.365E+02 -.160E-12 -.982E+02 -.403E+01 0.000E+00 0.738E+01 -.512E-03 -.252E-07 0.116E-02 -.531E+02 0.401E-05 -.380E+02 0.598E+02 0.229E-12 0.407E+02 -.675E+01 0.000E+00 -.270E+01 -.151E-03 -.151E-08 0.119E-02 0.531E+02 -.401E-05 0.380E+02 -.598E+02 -.174E-12 -.407E+02 0.675E+01 0.000E+00 0.270E+01 0.151E-03 0.151E-08 -.119E-02 0.474E+02 0.905E-06 -.897E+02 -.525E+02 0.233E-12 0.964E+02 0.510E+01 0.000E+00 -.669E+01 -.200E-04 0.189E-07 0.970E-03 -.474E+02 -.905E-06 0.897E+02 0.525E+02 0.201E-13 -.964E+02 -.510E+01 0.000E+00 0.669E+01 0.200E-04 -.189E-07 -.970E-03 -.366E+02 0.276E+02 -.481E+02 0.410E+02 -.295E+02 0.532E+02 -.444E+01 0.195E+01 -.512E+01 0.183E-03 -.298E-03 0.126E-02 0.366E+02 0.276E+02 0.481E+02 -.410E+02 -.295E+02 -.532E+02 0.444E+01 0.195E+01 0.512E+01 -.183E-03 -.298E-03 -.126E-02 0.366E+02 -.276E+02 0.481E+02 -.410E+02 0.295E+02 -.532E+02 0.444E+01 -.195E+01 0.512E+01 -.183E-03 0.298E-03 -.126E-02 -.366E+02 -.276E+02 -.481E+02 0.410E+02 0.295E+02 0.532E+02 -.444E+01 -.195E+01 -.512E+01 0.183E-03 0.298E-03 0.126E-02 0.405E+02 0.657E+02 0.194E+02 -.447E+02 -.719E+02 -.212E+02 0.419E+01 0.614E+01 0.183E+01 -.294E-03 -.435E-03 0.183E-03 -.405E+02 0.657E+02 -.194E+02 0.447E+02 -.719E+02 0.212E+02 -.419E+01 0.614E+01 -.183E+01 0.294E-03 -.435E-03 -.183E-03 -.405E+02 -.657E+02 -.194E+02 0.447E+02 0.719E+02 0.212E+02 -.419E+01 -.614E+01 -.183E+01 0.294E-03 0.435E-03 -.183E-03 0.405E+02 -.657E+02 0.194E+02 -.447E+02 0.719E+02 -.212E+02 0.419E+01 -.614E+01 0.183E+01 -.294E-03 0.435E-03 0.183E-03 -.622E+02 -.184E+02 0.460E+02 0.691E+02 0.181E+02 -.496E+02 -.693E+01 0.348E+00 0.357E+01 -.508E-04 -.354E-03 -.702E-03 0.622E+02 -.184E+02 -.460E+02 -.691E+02 0.181E+02 0.496E+02 0.693E+01 0.348E+00 -.357E+01 0.509E-04 -.354E-03 0.702E-03 0.622E+02 0.184E+02 -.460E+02 -.691E+02 -.181E+02 0.496E+02 0.693E+01 -.348E+00 -.357E+01 0.508E-04 0.354E-03 0.702E-03 -.622E+02 0.184E+02 0.460E+02 0.691E+02 -.181E+02 -.496E+02 -.693E+01 -.348E+00 0.357E+01 -.509E-04 0.354E-03 -.702E-03 -.197E+02 -.457E+02 -.240E+02 0.211E+02 0.493E+02 0.309E+02 -.134E+01 -.360E+01 -.686E+01 0.243E-03 -.784E-04 -.919E-03 0.197E+02 -.457E+02 0.240E+02 -.211E+02 0.493E+02 -.309E+02 0.134E+01 -.360E+01 0.686E+01 -.243E-03 -.784E-04 0.919E-03 0.197E+02 0.457E+02 0.240E+02 -.211E+02 -.493E+02 -.309E+02 0.134E+01 0.360E+01 0.686E+01 -.243E-03 0.784E-04 0.919E-03 -.197E+02 0.457E+02 -.240E+02 0.211E+02 -.493E+02 0.309E+02 -.134E+01 0.360E+01 -.686E+01 0.243E-03 0.784E-04 -.919E-03 -.456E+02 0.209E+02 0.637E+02 0.502E+02 -.198E+02 -.705E+02 -.462E+01 -.107E+01 0.682E+01 0.603E-03 -.945E-03 0.443E-03 0.456E+02 0.209E+02 -.637E+02 -.502E+02 -.198E+02 0.705E+02 0.462E+01 -.107E+01 -.682E+01 -.603E-03 -.945E-03 -.443E-03 0.456E+02 -.209E+02 -.637E+02 -.502E+02 0.198E+02 0.705E+02 0.462E+01 0.107E+01 -.682E+01 -.603E-03 0.945E-03 -.443E-03 -.456E+02 -.209E+02 0.637E+02 0.502E+02 0.198E+02 -.705E+02 -.462E+01 0.107E+01 0.682E+01 0.603E-03 0.945E-03 0.443E-03 -.400E+02 0.586E+02 -.229E+02 0.439E+02 -.635E+02 0.281E+02 -.389E+01 0.492E+01 -.528E+01 -.110E-02 -.168E-03 0.145E-02 0.400E+02 0.586E+02 0.229E+02 -.439E+02 -.635E+02 -.281E+02 0.389E+01 0.492E+01 0.528E+01 0.110E-02 -.168E-03 -.145E-02 0.400E+02 -.586E+02 0.229E+02 -.439E+02 0.635E+02 -.281E+02 0.389E+01 -.492E+01 0.528E+01 0.110E-02 0.168E-03 -.145E-02 -.400E+02 -.586E+02 -.229E+02 0.439E+02 0.635E+02 0.281E+02 -.389E+01 -.492E+01 -.528E+01 -.110E-02 0.168E-03 0.145E-02 -.199E+01 0.802E+02 -.382E+01 0.263E+01 -.879E+02 0.331E+01 -.661E+00 0.766E+01 0.498E+00 -.350E-03 0.629E-04 -.851E-03 0.199E+01 0.802E+02 0.382E+01 -.263E+01 -.879E+02 -.331E+01 0.661E+00 0.766E+01 -.498E+00 0.350E-03 0.629E-04 0.851E-03 0.199E+01 -.802E+02 0.382E+01 -.263E+01 0.879E+02 -.331E+01 0.661E+00 -.766E+01 -.498E+00 0.350E-03 -.629E-04 0.851E-03 -.199E+01 -.802E+02 -.382E+01 0.263E+01 0.879E+02 0.331E+01 -.661E+00 -.766E+01 0.498E+00 -.350E-03 -.629E-04 -.851E-03 0.445E+02 -.103E+02 0.216E+02 -.512E+02 0.120E+02 -.254E+02 0.663E+01 -.173E+01 0.386E+01 -.177E-03 -.483E-03 -.102E-02 -.445E+02 -.103E+02 -.216E+02 0.512E+02 0.120E+02 0.254E+02 -.663E+01 -.173E+01 -.386E+01 0.177E-03 -.483E-03 0.102E-02 -.445E+02 0.103E+02 -.216E+02 0.512E+02 -.120E+02 0.254E+02 -.663E+01 0.173E+01 -.386E+01 0.177E-03 0.483E-03 0.102E-02 0.445E+02 0.103E+02 0.216E+02 -.512E+02 -.120E+02 -.254E+02 0.663E+01 0.173E+01 0.386E+01 -.177E-03 0.483E-03 -.102E-02 -.591E+02 0.562E-05 0.162E+02 0.662E+02 0.213E-11 -.187E+02 -.700E+01 0.000E+00 0.247E+01 0.117E-02 0.288E-07 0.132E-02 0.591E+02 -.562E-05 -.162E+02 -.662E+02 -.215E-11 0.187E+02 0.700E+01 0.000E+00 -.247E+01 -.117E-02 -.288E-07 -.132E-02 0.131E+02 0.158E-05 -.795E+02 -.135E+02 0.534E-12 0.876E+02 0.408E+00 0.000E+00 -.809E+01 -.358E-03 -.828E-08 -.233E-03 -.131E+02 -.158E-05 0.795E+02 0.135E+02 -.603E-12 -.876E+02 -.408E+00 0.000E+00 0.809E+01 0.358E-03 0.828E-08 0.233E-03 ----------------------------------------------------------------------------------------------- -.643E-10 -.150E-09 0.113E-10 0.229E-12 -.216E-12 0.284E-12 0.150E-13 0.391E-13 -.107E-13 0.106E-11 0.296E-10 0.139E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37089 0.00000 3.88096 -0.002263 0.000000 0.008065 5.49712 0.00000 5.45285 0.002263 0.000000 -0.008065 2.97767 0.00000 8.79903 -0.008011 0.000000 0.009466 15.89033 0.00000 0.53478 0.008011 0.000000 -0.009466 22.85776 4.94856 7.82242 -0.001464 -0.005603 0.000292 15.73970 4.94856 1.40812 0.001464 -0.005603 -0.000292 5.87497 3.05226 1.45975 0.001464 0.005603 -0.000292 12.99304 3.05226 7.87406 -0.001464 0.005603 0.000292 9.43400 0.00000 4.66690 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50164 4.00041 4.69272 0.000000 0.000000 -0.000000 14.36637 4.00041 4.64109 0.000000 0.000000 -0.000000 19.54762 4.00453 2.20390 0.008595 0.004204 -0.018205 19.04984 4.00453 7.02664 -0.008595 0.004204 0.018205 9.18512 3.99629 7.07828 -0.008595 -0.004204 0.018205 9.68289 3.99629 2.25553 0.008595 -0.004204 -0.018205 21.18455 5.28435 4.76916 -0.019299 0.033579 -0.016983 17.41291 5.28435 4.46138 0.019299 0.033579 0.016983 7.54818 2.71647 4.51301 0.019299 -0.033579 0.016983 11.31982 2.71647 4.82080 -0.019299 -0.033579 -0.016983 16.93471 2.72919 9.22738 -0.032328 -0.046426 -0.014301 21.66276 2.72919 0.00316 0.032328 -0.046426 0.014301 11.79803 5.27163 0.05479 0.032328 0.046426 0.014301 7.06998 5.27163 9.27901 -0.032328 0.046426 -0.014301 3.84016 0.00000 2.58161 -0.002175 0.000000 0.005410 15.02784 0.00000 6.75220 0.002175 0.000000 -0.005410 2.22982 0.00000 5.76564 -0.009585 0.000000 0.003710 16.63818 0.00000 3.56817 0.009585 0.000000 -0.003710 23.22562 6.21729 1.15135 -0.002405 0.006933 0.001284 15.37184 6.21729 8.07919 0.002405 0.006933 -0.001284 5.50711 1.78353 8.13082 0.002405 -0.006933 -0.001284 13.36089 1.78353 1.20299 -0.002405 -0.006933 0.001284 20.32899 3.84804 8.58534 -0.024240 0.068539 -0.055701 18.26848 3.84804 0.64520 0.024240 0.068539 0.055701 8.40375 4.15277 0.69683 0.024240 -0.068539 0.055701 10.46426 4.15277 8.63698 -0.024240 -0.068539 -0.055701 20.76727 4.15785 3.90084 0.013599 0.002144 0.006966 17.83019 4.15785 5.32970 -0.013599 0.002144 -0.006966 7.96546 3.84296 5.38133 -0.013599 -0.002144 -0.006966 10.90254 3.84296 3.95248 0.013599 -0.002144 0.006966 20.60671 5.12446 6.11615 0.022121 0.016469 -0.021625 17.99075 5.12446 3.11439 -0.022121 0.016469 0.021625 8.12603 2.87635 3.16602 -0.022121 -0.016469 0.021625 10.74198 2.87635 6.16779 0.022121 -0.016469 -0.021625 20.73898 6.58299 4.15253 0.065852 -0.066281 0.034390 17.85848 6.58299 5.07801 -0.065852 -0.066281 -0.034390 7.99375 1.41783 5.12965 -0.065852 0.066281 -0.034390 10.87426 1.41783 4.20416 0.065852 0.066281 0.034390 20.28806 1.43657 8.87279 -0.016218 -0.049241 -0.021437 18.30941 1.43657 0.35775 0.016218 -0.049241 0.021437 8.44468 6.56425 0.40939 0.016218 0.049241 0.021437 10.42333 6.56425 8.92442 -0.016218 0.049241 -0.021437 21.13371 2.92999 1.38588 -0.020773 0.016829 0.077525 17.46376 2.92999 7.84466 0.020773 0.016829 -0.077525 7.59903 5.07082 7.89629 0.020773 -0.016829 -0.077525 11.26898 5.07082 1.43752 -0.020773 -0.016829 0.077525 22.67208 5.35365 4.86698 -0.071826 0.020236 -0.009598 15.92539 5.35365 4.36356 0.071826 0.020236 0.009598 6.06066 2.64716 4.41520 0.071826 -0.020236 0.009598 12.80735 2.64716 4.91861 -0.071826 -0.020236 -0.009598 3.40411 2.68715 0.12224 0.012325 0.002181 -0.003493 15.46389 2.68715 9.21157 -0.012325 0.002181 0.003493 25.32862 5.31367 9.15994 -0.012325 -0.002181 0.003493 13.26884 5.31367 0.07060 0.012325 -0.002181 -0.003493 0.68438 0.00000 1.96608 -0.004092 0.000000 0.096525 18.18362 0.00000 7.36773 0.004092 0.000000 -0.096525 9.97036 0.00000 6.62257 0.032996 0.000000 0.034387 8.89764 0.00000 2.71124 -0.032996 0.000000 -0.034387 3.61000 2.74672 6.08352 -0.002529 0.029825 -0.014147 15.25801 2.74672 3.25029 0.002529 0.029825 0.014147 25.12274 5.25409 3.19865 0.002529 -0.029825 0.014147 13.47473 5.25409 6.03189 -0.002529 -0.029825 -0.014147 20.25139 5.82306 1.52497 0.036494 -0.004391 -0.028750 18.34607 5.82306 7.70557 -0.036494 -0.004391 0.028750 8.48134 2.17775 7.75720 -0.036494 0.004391 0.028750 10.38666 2.17775 1.57660 0.036494 0.004391 -0.028750 19.74873 2.27820 6.10762 0.047392 -0.013640 -0.032777 18.84873 2.27820 3.12292 -0.047392 -0.013640 0.032777 8.98401 5.72261 3.17455 -0.047392 0.013640 0.032777 9.88400 5.72261 6.15926 0.047392 0.013640 -0.032777 3.58999 2.99004 3.17463 -0.023640 -0.001348 -0.016355 15.27801 2.99004 6.15918 0.023640 -0.001348 0.016355 25.14274 5.01077 6.10754 0.023640 0.001348 0.016355 13.45472 5.01077 3.12300 -0.023640 0.001348 -0.016355 12.25500 0.00000 7.86198 0.015571 0.000000 0.034679 6.61301 0.00000 1.47183 -0.015571 0.000000 -0.034679 1.64789 0.00000 2.16840 -0.035434 0.000000 -0.011692 17.22011 0.00000 7.16541 0.035434 0.000000 0.011692 0.22859 0.00000 2.82579 0.020065 0.000000 -0.071932 18.63942 0.00000 6.50802 -0.020065 0.000000 0.071932 10.89393 0.00000 7.00933 -0.049628 0.000000 -0.013646 7.97408 0.00000 2.32448 0.049628 0.000000 0.013646 9.38462 0.00000 7.39862 0.022155 0.000000 -0.014866 9.48338 0.00000 1.93519 -0.022155 0.000000 0.014866 4.23840 2.44640 6.80868 0.016727 -0.007141 0.032838 14.62961 2.44640 2.52513 -0.016727 -0.007141 -0.032838 24.49434 5.55441 2.47349 -0.016727 0.007141 -0.032838 14.10312 5.55441 6.75705 0.016727 0.007141 0.032838 3.08092 1.93983 5.85519 -0.012746 -0.018659 -0.008935 15.78708 1.93983 3.47861 0.012746 -0.018659 0.008935 25.65181 6.06099 3.42698 0.012746 0.018659 0.008935 12.94565 6.06099 5.80356 -0.012746 0.018659 -0.008935 21.14146 5.78210 1.09395 -0.028916 -0.010493 -0.000999 17.45600 5.78210 8.13659 0.028916 -0.010493 0.000999 7.59127 2.21871 8.18822 0.028916 0.010493 0.000999 11.27673 2.21871 1.14559 -0.028916 0.010493 -0.000999 20.44161 6.27142 2.38481 -0.009568 0.008318 0.025031 18.15586 6.27142 6.84573 0.009568 0.008318 -0.025031 8.29113 1.72939 6.89736 0.009568 -0.008318 -0.025031 10.57688 1.72939 2.43645 -0.009568 -0.008318 0.025031 20.31367 2.39517 5.31765 -0.036256 0.006077 0.024952 18.28379 2.39517 3.91289 0.036256 0.006077 -0.024952 8.41906 5.60565 3.96453 0.036256 -0.006077 -0.024952 10.44894 5.60565 5.36928 -0.036256 -0.006077 0.024952 20.23520 1.69111 6.72482 -0.001866 0.013206 -0.027808 18.36226 1.69111 2.50572 0.001866 0.013206 0.027808 8.49753 6.30971 2.55735 0.001866 -0.013206 0.027808 10.37047 6.30971 6.77645 -0.001866 -0.013206 -0.027808 3.66735 2.00583 3.10483 0.011161 -0.013015 0.004486 15.20065 2.00583 6.22898 -0.011161 -0.013015 -0.004486 25.06538 5.99498 6.17734 -0.011161 0.013015 -0.004486 13.53208 5.99498 3.05320 0.011161 0.013015 0.004486 22.48359 3.19523 2.58307 0.004745 0.008347 0.003667 16.11388 3.19523 6.64747 -0.004745 0.008347 -0.003667 6.24915 4.80559 6.69910 -0.004745 -0.008347 -0.003667 12.61886 4.80559 2.63470 0.004745 -0.008347 0.003667 13.20191 0.00000 7.56011 0.003023 0.000000 -0.004491 5.66610 0.00000 1.77370 -0.003023 0.000000 0.004491 12.23356 0.00000 8.84386 -0.006786 0.000000 -0.015117 6.63445 0.00000 0.48995 0.006786 0.000000 0.015117 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2337001922 eV energy without entropy= -689.2337001922 energy(sigma->0) = -689.23370019 d Force = 0.1946447E-02[ 0.143E-03, 0.375E-02] d Energy = 0.1797199E-02 0.149E-03 d Force = 0.4667383E+01[ 0.466E+01, 0.468E+01] d Ewald = 0.6069225E+01-0.140E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.9973104E-03 (-0.6085717E-02) number of electron 559.9999976 magnetization augmentation part 35.1148070 magnetization free energy = -0.676546267841E+03 energy without entropy= -0.676546267841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.1086947E-03 (-0.1215909E-03) number of electron 559.9999976 magnetization augmentation part 35.1139906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8230 0.8230 free energy = -0.676546376535E+03 energy without entropy= -0.676546376535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5641363E-05 (-0.1995167E-05) number of electron 559.9999976 magnetization augmentation part 35.1139906 magnetization free energy = -0.676546370894E+03 energy without entropy= -0.676546370894E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2927 2 -35.2927 3 -34.8864 4 -34.8864 5 -34.8043 6 -34.8043 7 -34.8043 8 -34.8043 9 -38.8995 10 -38.9050 11 -38.8472 12 -38.8472 13 -38.8323 14 -38.8323 15 -38.8323 16 -38.8323 17 -95.0444 18 -95.0444 19 -95.0444 20 -95.0444 21 -94.6580 22 -94.6580 23 -94.6580 24 -94.6580 25 -93.7669 26 -93.7669 27 -93.2514 28 -93.2514 29 -93.1052 30 -93.1052 31 -93.1052 32 -93.1052 33 -74.2545 34 -74.2545 35 -74.2545 36 -74.2545 37 -74.5719 38 -74.5719 39 -74.5719 40 -74.5719 41 -74.5124 42 -74.5123 43 -74.5124 44 -74.5123 45 -74.7192 46 -74.7192 47 -74.7192 48 -74.7192 49 -74.3498 50 -74.3498 51 -74.3498 52 -74.3498 53 -74.3396 54 -74.3396 55 -74.3396 56 -74.3396 57 -74.6273 58 -74.6273 59 -74.6273 60 -74.6273 61 -73.9969 62 -73.9969 63 -73.9969 64 -73.9969 65 -75.0119 66 -75.0119 67 -74.6935 68 -74.6935 69 -74.9585 70 -74.9585 71 -74.9585 72 -74.9585 73 -74.6787 74 -74.6787 75 -74.6787 76 -74.6787 77 -75.2893 78 -75.2893 79 -75.2893 80 -75.2893 81 -74.9395 82 -74.9395 83 -74.9395 84 -74.9395 85 -74.9634 86 -74.9634 87 -38.5015 88 -38.5015 89 -38.9279 90 -38.9279 91 -37.8255 92 -37.8255 93 -38.7655 94 -38.7655 95 -38.1020 96 -38.1021 97 -38.1020 98 -38.1021 99 -38.4329 100 -38.4329 101 -38.4329 102 -38.4329 103 -38.0568 104 -38.0568 105 -38.0568 106 -38.0568 107 -38.3090 108 -38.3089 109 -38.3090 110 -38.3089 111 -38.9359 112 -38.9359 113 -38.9359 114 -38.9359 115 -38.8226 116 -38.8226 117 -38.8226 118 -38.8226 119 -38.4360 120 -38.4359 121 -38.4360 122 -38.4359 123 -38.2233 124 -38.2233 125 -38.2233 126 -38.2233 127 -38.4410 128 -38.4410 129 -38.6070 130 -38.6070 E-fermi : -0.0475 XC(G=0): -8.6633 alpha+bet : -7.9123 Fermi energy: -0.0475185000 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0163 2.00000 2 -28.0163 2.00000 3 -27.6303 2.00000 4 -27.6302 2.00000 5 -27.5428 2.00000 6 -27.5428 2.00000 7 -27.5363 2.00000 8 -27.5362 2.00000 9 -23.4838 2.00000 10 -23.4742 2.00000 11 -23.4135 2.00000 12 -23.4102 2.00000 13 -23.1087 2.00000 14 -23.1033 2.00000 15 -23.0504 2.00000 16 -23.0456 2.00000 17 -20.0401 2.00000 18 -20.0161 2.00000 19 -19.9536 2.00000 20 -19.9243 2.00000 21 -19.7965 2.00000 22 -19.7764 2.00000 23 -19.7473 2.00000 24 -19.7447 2.00000 25 -19.6776 2.00000 26 -19.6535 2.00000 27 -19.6326 2.00000 28 -19.6316 2.00000 29 -19.5807 2.00000 30 -19.5770 2.00000 31 -19.5514 2.00000 32 -19.5368 2.00000 33 -19.5351 2.00000 34 -19.5129 2.00000 35 -19.4997 2.00000 36 -19.4909 2.00000 37 -19.3189 2.00000 38 -19.2916 2.00000 39 -19.2447 2.00000 40 -19.2430 2.00000 41 -19.2303 2.00000 42 -19.2228 2.00000 43 -19.1954 2.00000 44 -19.1926 2.00000 45 -19.1921 2.00000 46 -19.1812 2.00000 47 -19.1287 2.00000 48 -19.1182 2.00000 49 -19.0931 2.00000 50 -19.0630 2.00000 51 -18.9455 2.00000 52 -18.9055 2.00000 53 -18.9055 2.00000 54 -18.8980 2.00000 55 -18.8691 2.00000 56 -18.8493 2.00000 57 -18.8480 2.00000 58 -18.8457 2.00000 59 -18.7943 2.00000 60 -18.7763 2.00000 61 -18.7398 2.00000 62 -18.7183 2.00000 63 -13.4432 2.00000 64 -13.4418 2.00000 65 -12.8885 2.00000 66 -12.8821 2.00000 67 -12.8447 2.00000 68 -12.8408 2.00000 69 -12.7438 2.00000 70 -12.7414 2.00000 71 -11.5284 2.00000 72 -11.5282 2.00000 73 -11.5212 2.00000 74 -11.5189 2.00000 75 -11.4889 2.00000 76 -11.4888 2.00000 77 -11.1731 2.00000 78 -11.1674 2.00000 79 -11.1458 2.00000 80 -11.1426 2.00000 81 -11.1397 2.00000 82 -11.1354 2.00000 83 -11.1178 2.00000 84 -11.1172 2.00000 85 -11.0913 2.00000 86 -11.0887 2.00000 87 -11.0645 2.00000 88 -11.0601 2.00000 89 -11.0398 2.00000 90 -11.0356 2.00000 91 -11.0338 2.00000 92 -11.0335 2.00000 93 -11.0241 2.00000 94 -11.0221 2.00000 95 -9.5133 2.00000 96 -9.3338 2.00000 97 -9.2997 2.00000 98 -9.1255 2.00000 99 -9.0273 2.00000 100 -8.7882 2.00000 101 -8.7820 2.00000 102 -8.6402 2.00000 103 -8.1059 2.00000 104 -7.9673 2.00000 105 -7.8363 2.00000 106 -7.7136 2.00000 107 -7.6848 2.00000 108 -7.6727 2.00000 109 -7.6716 2.00000 110 -7.6382 2.00000 111 -7.5966 2.00000 112 -7.5159 2.00000 113 -7.4804 2.00000 114 -7.4736 2.00000 115 -7.4455 2.00000 116 -7.4168 2.00000 117 -7.4159 2.00000 118 -7.3514 2.00000 119 -7.3487 2.00000 120 -7.3053 2.00000 121 -7.2451 2.00000 122 -7.1918 2.00000 123 -7.1531 2.00000 124 -7.0716 2.00000 125 -7.0333 2.00000 126 -6.9708 2.00000 127 -6.9569 2.00000 128 -6.8464 2.00000 129 -6.7994 2.00000 130 -6.7340 2.00000 131 -6.6594 2.00000 132 -6.6526 2.00000 133 -6.6460 2.00000 134 -6.5986 2.00000 135 -6.5647 2.00000 136 -6.5349 2.00000 137 -6.3828 2.00000 138 -6.3709 2.00000 139 -6.3133 2.00000 140 -6.2404 2.00000 141 -6.2160 2.00000 142 -6.1753 2.00000 143 -6.0956 2.00000 144 -6.0853 2.00000 145 -5.9249 2.00000 146 -5.9237 2.00000 147 -5.7383 2.00000 148 -5.6955 2.00000 149 -5.3729 2.00000 150 -5.3366 2.00000 151 -5.1895 2.00000 152 -5.1662 2.00000 153 -4.9638 2.00000 154 -4.8836 2.00000 155 -4.8782 2.00000 156 -4.8394 2.00000 157 -4.7730 2.00000 158 -4.7126 2.00000 159 -4.6885 2.00000 160 -4.6046 2.00000 161 -4.6042 2.00000 162 -4.5783 2.00000 163 -4.4589 2.00000 164 -4.4570 2.00000 165 -4.3450 2.00000 166 -4.3159 2.00000 167 -4.1516 2.00000 168 -4.1365 2.00000 169 -3.8447 2.00000 170 -3.7597 2.00000 171 -3.7450 2.00000 172 -3.7256 2.00000 173 -3.6654 2.00000 174 -3.6232 2.00000 175 -3.5487 2.00000 176 -3.4957 2.00000 177 -3.4915 2.00000 178 -3.4532 2.00000 179 -3.4301 2.00000 180 -3.3672 2.00000 181 -3.2771 2.00000 182 -3.2705 2.00000 183 -3.2301 2.00000 184 -3.2265 2.00000 185 -3.2195 2.00000 186 -3.1995 2.00000 187 -3.1816 2.00000 188 -3.1554 2.00000 189 -3.1241 2.00000 190 -3.0995 2.00000 191 -3.0797 2.00000 192 -2.9994 2.00000 193 -2.9855 2.00000 194 -2.9812 2.00000 195 -2.9046 2.00000 196 -2.8653 2.00000 197 -2.8342 2.00000 198 -2.8235 2.00000 199 -2.8133 2.00000 200 -2.7531 2.00000 201 -2.7404 2.00000 202 -2.7020 2.00000 203 -2.5755 2.00000 204 -2.5548 2.00000 205 -2.5484 2.00000 206 -2.5125 2.00000 207 -2.5076 2.00000 208 -2.4957 2.00000 209 -2.3950 2.00000 210 -2.3703 2.00000 211 -2.3343 2.00000 212 -2.3175 2.00000 213 -2.2732 2.00000 214 -2.2457 2.00000 215 -2.2427 2.00000 216 -2.2394 2.00000 217 -2.1572 2.00000 218 -2.1335 2.00000 219 -2.0781 2.00000 220 -2.0295 2.00000 221 -1.9600 2.00000 222 -1.9555 2.00000 223 -1.9057 2.00000 224 -1.7812 2.00000 225 -1.7776 2.00000 226 -1.7558 2.00000 227 -1.7397 2.00000 228 -1.7145 2.00000 229 -1.6011 2.00000 230 -1.5903 2.00000 231 -1.5622 2.00000 232 -1.5482 2.00000 233 -1.5149 2.00000 234 -1.5063 2.00000 235 -1.4108 2.00000 236 -1.3936 2.00000 237 -1.3576 2.00000 238 -1.2855 2.00000 239 -1.2749 2.00000 240 -1.2464 2.00000 241 -1.2306 2.00000 242 -1.2154 2.00000 243 -1.2127 2.00000 244 -1.2052 2.00000 245 -1.1623 2.00000 246 -1.1159 2.00000 247 -1.1145 2.00000 248 -1.0898 2.00000 249 -1.0762 2.00000 250 -1.0635 2.00000 251 -1.0604 2.00000 252 -0.9932 2.00000 253 -0.9918 2.00000 254 -0.9683 2.00000 255 -0.9431 2.00000 256 -0.9364 2.00000 257 -0.9264 2.00000 258 -0.8940 2.00000 259 -0.8793 2.00000 260 -0.8718 2.00000 261 -0.8618 2.00000 262 -0.8520 2.00000 263 -0.8517 2.00000 264 -0.8272 2.00000 265 -0.8229 2.00000 266 -0.8067 2.00000 267 -0.7549 2.00000 268 -0.7212 2.00000 269 -0.7145 2.00000 270 -0.6954 2.00000 271 -0.6624 2.00000 272 -0.6581 2.00000 273 -0.6462 2.00000 274 -0.6372 2.00000 275 -0.5662 2.00000 276 -0.5487 2.00000 277 -0.5228 2.00000 278 -0.5153 2.00000 279 -0.3712 2.00000 280 -0.3503 2.00000 281 4.6467 0.00000 282 5.7752 0.00000 283 5.9891 0.00000 284 6.2808 0.00000 285 6.3830 0.00000 286 6.5874 0.00000 287 6.6125 0.00000 288 6.7089 0.00000 289 6.8806 0.00000 290 6.9184 0.00000 291 7.0922 0.00000 292 7.1426 0.00000 293 7.1522 0.00000 294 7.2166 0.00000 295 7.3125 0.00000 296 7.3166 0.00000 297 7.3783 0.00000 298 7.3814 0.00000 299 7.6445 0.00000 300 7.6706 0.00000 301 7.6801 0.00000 302 7.6987 0.00000 303 7.7617 0.00000 304 7.7817 0.00000 305 7.7834 0.00000 306 7.8157 0.00000 307 7.8281 0.00000 308 7.8872 0.00000 309 7.9279 0.00000 310 7.9811 0.00000 311 8.0041 0.00000 312 8.0056 0.00000 313 8.0137 0.00000 314 8.0669 0.00000 315 8.1299 0.00000 316 8.1324 0.00000 317 8.1456 0.00000 318 8.1591 0.00000 319 8.2211 0.00000 320 8.2485 0.00000 321 8.2795 0.00000 322 8.2878 0.00000 323 8.3348 0.00000 324 8.4130 0.00000 325 8.4198 0.00000 326 8.4313 0.00000 327 8.4489 0.00000 328 8.4820 0.00000 329 8.5237 0.00000 330 8.5963 0.00000 331 8.6502 0.00000 332 8.6691 0.00000 333 8.6738 0.00000 334 8.6940 0.00000 335 8.7470 0.00000 336 8.7762 0.00000 337 8.7994 0.00000 338 8.8120 0.00000 339 8.9222 0.00000 340 8.9420 0.00000 341 8.9573 0.00000 342 8.9699 0.00000 343 8.9734 0.00000 344 9.0040 0.00000 345 9.0452 0.00000 346 9.0893 0.00000 347 9.1240 0.00000 348 9.1698 0.00000 349 9.1717 0.00000 350 9.1874 0.00000 351 9.2309 0.00000 352 9.2689 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0163 2.00000 2 -28.0163 2.00000 3 -27.6302 2.00000 4 -27.6302 2.00000 5 -27.5428 2.00000 6 -27.5428 2.00000 7 -27.5363 2.00000 8 -27.5363 2.00000 9 -23.4830 2.00000 10 -23.4750 2.00000 11 -23.4143 2.00000 12 -23.4094 2.00000 13 -23.1092 2.00000 14 -23.1028 2.00000 15 -23.0498 2.00000 16 -23.0462 2.00000 17 -20.0397 2.00000 18 -20.0165 2.00000 19 -19.9531 2.00000 20 -19.9251 2.00000 21 -19.7945 2.00000 22 -19.7759 2.00000 23 -19.7480 2.00000 24 -19.7464 2.00000 25 -19.6776 2.00000 26 -19.6506 2.00000 27 -19.6344 2.00000 28 -19.6335 2.00000 29 -19.5791 2.00000 30 -19.5783 2.00000 31 -19.5559 2.00000 32 -19.5381 2.00000 33 -19.5293 2.00000 34 -19.5085 2.00000 35 -19.5047 2.00000 36 -19.4897 2.00000 37 -19.3161 2.00000 38 -19.2939 2.00000 39 -19.2478 2.00000 40 -19.2401 2.00000 41 -19.2315 2.00000 42 -19.2244 2.00000 43 -19.1973 2.00000 44 -19.1943 2.00000 45 -19.1879 2.00000 46 -19.1807 2.00000 47 -19.1232 2.00000 48 -19.1228 2.00000 49 -19.0874 2.00000 50 -19.0682 2.00000 51 -18.9451 2.00000 52 -18.9063 2.00000 53 -18.9055 2.00000 54 -18.8981 2.00000 55 -18.8696 2.00000 56 -18.8486 2.00000 57 -18.8470 2.00000 58 -18.8459 2.00000 59 -18.7943 2.00000 60 -18.7763 2.00000 61 -18.7399 2.00000 62 -18.7184 2.00000 63 -13.4425 2.00000 64 -13.4424 2.00000 65 -12.8858 2.00000 66 -12.8851 2.00000 67 -12.8430 2.00000 68 -12.8424 2.00000 69 -12.7427 2.00000 70 -12.7422 2.00000 71 -11.5287 2.00000 72 -11.5282 2.00000 73 -11.5205 2.00000 74 -11.5196 2.00000 75 -11.4889 2.00000 76 -11.4887 2.00000 77 -11.1707 2.00000 78 -11.1705 2.00000 79 -11.1465 2.00000 80 -11.1463 2.00000 81 -11.1340 2.00000 82 -11.1339 2.00000 83 -11.1194 2.00000 84 -11.1189 2.00000 85 -11.0896 2.00000 86 -11.0896 2.00000 87 -11.0622 2.00000 88 -11.0621 2.00000 89 -11.0382 2.00000 90 -11.0378 2.00000 91 -11.0339 2.00000 92 -11.0337 2.00000 93 -11.0230 2.00000 94 -11.0230 2.00000 95 -9.5058 2.00000 96 -9.3493 2.00000 97 -9.2896 2.00000 98 -9.1484 2.00000 99 -8.9812 2.00000 100 -8.8373 2.00000 101 -8.7612 2.00000 102 -8.6390 2.00000 103 -8.0909 2.00000 104 -7.9917 2.00000 105 -7.8389 2.00000 106 -7.7045 2.00000 107 -7.6887 2.00000 108 -7.6719 2.00000 109 -7.6561 2.00000 110 -7.6513 2.00000 111 -7.5626 2.00000 112 -7.5555 2.00000 113 -7.4796 2.00000 114 -7.4564 2.00000 115 -7.4473 2.00000 116 -7.4145 2.00000 117 -7.3767 2.00000 118 -7.3679 2.00000 119 -7.3384 2.00000 120 -7.3309 2.00000 121 -7.2347 2.00000 122 -7.1692 2.00000 123 -7.1635 2.00000 124 -7.0950 2.00000 125 -7.0217 2.00000 126 -6.9825 2.00000 127 -6.9700 2.00000 128 -6.9288 2.00000 129 -6.7514 2.00000 130 -6.7132 2.00000 131 -6.6735 2.00000 132 -6.6512 2.00000 133 -6.6195 2.00000 134 -6.5721 2.00000 135 -6.5678 2.00000 136 -6.5328 2.00000 137 -6.4232 2.00000 138 -6.3484 2.00000 139 -6.3226 2.00000 140 -6.2328 2.00000 141 -6.2268 2.00000 142 -6.1767 2.00000 143 -6.0903 2.00000 144 -6.0878 2.00000 145 -5.9332 2.00000 146 -5.9141 2.00000 147 -5.7289 2.00000 148 -5.7047 2.00000 149 -5.3629 2.00000 150 -5.3435 2.00000 151 -5.2119 2.00000 152 -5.1626 2.00000 153 -4.9328 2.00000 154 -4.9166 2.00000 155 -4.8425 2.00000 156 -4.8174 2.00000 157 -4.7613 2.00000 158 -4.7485 2.00000 159 -4.6414 2.00000 160 -4.6387 2.00000 161 -4.6005 2.00000 162 -4.6001 2.00000 163 -4.4584 2.00000 164 -4.4492 2.00000 165 -4.3422 2.00000 166 -4.3379 2.00000 167 -4.1603 2.00000 168 -4.1314 2.00000 169 -3.8560 2.00000 170 -3.7732 2.00000 171 -3.7266 2.00000 172 -3.7205 2.00000 173 -3.6557 2.00000 174 -3.6318 2.00000 175 -3.5642 2.00000 176 -3.5277 2.00000 177 -3.4647 2.00000 178 -3.4609 2.00000 179 -3.4231 2.00000 180 -3.3852 2.00000 181 -3.2794 2.00000 182 -3.2389 2.00000 183 -3.2339 2.00000 184 -3.2162 2.00000 185 -3.2053 2.00000 186 -3.1823 2.00000 187 -3.1727 2.00000 188 -3.1627 2.00000 189 -3.1421 2.00000 190 -3.0965 2.00000 191 -3.0777 2.00000 192 -3.0004 2.00000 193 -2.9924 2.00000 194 -2.9627 2.00000 195 -2.9276 2.00000 196 -2.8797 2.00000 197 -2.8718 2.00000 198 -2.8159 2.00000 199 -2.7848 2.00000 200 -2.7341 2.00000 201 -2.7239 2.00000 202 -2.7094 2.00000 203 -2.5615 2.00000 204 -2.5511 2.00000 205 -2.5353 2.00000 206 -2.5238 2.00000 207 -2.5132 2.00000 208 -2.5008 2.00000 209 -2.4061 2.00000 210 -2.3666 2.00000 211 -2.3218 2.00000 212 -2.3209 2.00000 213 -2.2777 2.00000 214 -2.2626 2.00000 215 -2.2225 2.00000 216 -2.2215 2.00000 217 -2.1537 2.00000 218 -2.1385 2.00000 219 -2.1253 2.00000 220 -2.0132 2.00000 221 -1.9627 2.00000 222 -1.9563 2.00000 223 -1.8945 2.00000 224 -1.7915 2.00000 225 -1.7862 2.00000 226 -1.7427 2.00000 227 -1.7394 2.00000 228 -1.7277 2.00000 229 -1.5981 2.00000 230 -1.5954 2.00000 231 -1.5473 2.00000 232 -1.5426 2.00000 233 -1.5259 2.00000 234 -1.4747 2.00000 235 -1.4185 2.00000 236 -1.4034 2.00000 237 -1.3537 2.00000 238 -1.2919 2.00000 239 -1.2836 2.00000 240 -1.2387 2.00000 241 -1.2373 2.00000 242 -1.2173 2.00000 243 -1.2019 2.00000 244 -1.1904 2.00000 245 -1.1622 2.00000 246 -1.1338 2.00000 247 -1.1121 2.00000 248 -1.1012 2.00000 249 -1.0763 2.00000 250 -1.0512 2.00000 251 -1.0360 2.00000 252 -1.0300 2.00000 253 -0.9997 2.00000 254 -0.9693 2.00000 255 -0.9525 2.00000 256 -0.9285 2.00000 257 -0.9262 2.00000 258 -0.9083 2.00000 259 -0.9054 2.00000 260 -0.8747 2.00000 261 -0.8730 2.00000 262 -0.8311 2.00000 263 -0.8179 2.00000 264 -0.8074 2.00000 265 -0.7950 2.00000 266 -0.7859 2.00000 267 -0.7742 2.00000 268 -0.7302 2.00000 269 -0.7147 2.00000 270 -0.7122 2.00000 271 -0.6716 2.00000 272 -0.6561 2.00000 273 -0.6488 2.00000 274 -0.6446 2.00000 275 -0.5688 2.00000 276 -0.5574 2.00000 277 -0.5521 2.00000 278 -0.4558 2.00000 279 -0.3808 2.00000 280 -0.3655 2.00000 281 4.9940 0.00000 282 5.1723 0.00000 283 6.1005 0.00000 284 6.1682 0.00000 285 6.4116 0.00000 286 6.5767 0.00000 287 6.6263 0.00000 288 6.7894 0.00000 289 6.9431 0.00000 290 7.0630 0.00000 291 7.1039 0.00000 292 7.1907 0.00000 293 7.2669 0.00000 294 7.2746 0.00000 295 7.3206 0.00000 296 7.3674 0.00000 297 7.3860 0.00000 298 7.4831 0.00000 299 7.5620 0.00000 300 7.5658 0.00000 301 7.6174 0.00000 302 7.6531 0.00000 303 7.7107 0.00000 304 7.7478 0.00000 305 7.7729 0.00000 306 7.8111 0.00000 307 7.8852 0.00000 308 7.9069 0.00000 309 7.9075 0.00000 310 7.9350 0.00000 311 7.9807 0.00000 312 7.9922 0.00000 313 8.0206 0.00000 314 8.0400 0.00000 315 8.0877 0.00000 316 8.1064 0.00000 317 8.1349 0.00000 318 8.1722 0.00000 319 8.2189 0.00000 320 8.2525 0.00000 321 8.2926 0.00000 322 8.2937 0.00000 323 8.3401 0.00000 324 8.3941 0.00000 325 8.4330 0.00000 326 8.4468 0.00000 327 8.4655 0.00000 328 8.4737 0.00000 329 8.5243 0.00000 330 8.5361 0.00000 331 8.5887 0.00000 332 8.6206 0.00000 333 8.6549 0.00000 334 8.7314 0.00000 335 8.7355 0.00000 336 8.8107 0.00000 337 8.8150 0.00000 338 8.8416 0.00000 339 8.8794 0.00000 340 8.9458 0.00000 341 8.9557 0.00000 342 8.9642 0.00000 343 8.9706 0.00000 344 9.0098 0.00000 345 9.0364 0.00000 346 9.0464 0.00000 347 9.1368 0.00000 348 9.1673 0.00000 349 9.2016 0.00000 350 9.2116 0.00000 351 9.2314 0.00000 352 9.2835 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0163 2.00000 2 -28.0163 2.00000 3 -27.6303 2.00000 4 -27.6302 2.00000 5 -27.5428 2.00000 6 -27.5428 2.00000 7 -27.5363 2.00000 8 -27.5362 2.00000 9 -23.4822 2.00000 10 -23.4758 2.00000 11 -23.4152 2.00000 12 -23.4085 2.00000 13 -23.1098 2.00000 14 -23.1022 2.00000 15 -23.0492 2.00000 16 -23.0468 2.00000 17 -20.0405 2.00000 18 -20.0157 2.00000 19 -19.9533 2.00000 20 -19.9248 2.00000 21 -19.7927 2.00000 22 -19.7759 2.00000 23 -19.7495 2.00000 24 -19.7469 2.00000 25 -19.6779 2.00000 26 -19.6481 2.00000 27 -19.6363 2.00000 28 -19.6351 2.00000 29 -19.5800 2.00000 30 -19.5769 2.00000 31 -19.5596 2.00000 32 -19.5388 2.00000 33 -19.5220 2.00000 34 -19.5107 2.00000 35 -19.5068 2.00000 36 -19.4886 2.00000 37 -19.3120 2.00000 38 -19.2962 2.00000 39 -19.2536 2.00000 40 -19.2345 2.00000 41 -19.2345 2.00000 42 -19.2255 2.00000 43 -19.1999 2.00000 44 -19.1926 2.00000 45 -19.1843 2.00000 46 -19.1826 2.00000 47 -19.1274 2.00000 48 -19.1151 2.00000 49 -19.0834 2.00000 50 -19.0744 2.00000 51 -18.9452 2.00000 52 -18.9067 2.00000 53 -18.9047 2.00000 54 -18.8991 2.00000 55 -18.8702 2.00000 56 -18.8476 2.00000 57 -18.8466 2.00000 58 -18.8463 2.00000 59 -18.7943 2.00000 60 -18.7763 2.00000 61 -18.7402 2.00000 62 -18.7184 2.00000 63 -13.4433 2.00000 64 -13.4417 2.00000 65 -12.8884 2.00000 66 -12.8826 2.00000 67 -12.8440 2.00000 68 -12.8411 2.00000 69 -12.7442 2.00000 70 -12.7408 2.00000 71 -11.5291 2.00000 72 -11.5280 2.00000 73 -11.5203 2.00000 74 -11.5198 2.00000 75 -11.4890 2.00000 76 -11.4887 2.00000 77 -11.1729 2.00000 78 -11.1676 2.00000 79 -11.1453 2.00000 80 -11.1431 2.00000 81 -11.1406 2.00000 82 -11.1348 2.00000 83 -11.1188 2.00000 84 -11.1166 2.00000 85 -11.0909 2.00000 86 -11.0896 2.00000 87 -11.0647 2.00000 88 -11.0597 2.00000 89 -11.0403 2.00000 90 -11.0350 2.00000 91 -11.0347 2.00000 92 -11.0330 2.00000 93 -11.0241 2.00000 94 -11.0222 2.00000 95 -9.5117 2.00000 96 -9.3298 2.00000 97 -9.2925 2.00000 98 -9.1391 2.00000 99 -8.9988 2.00000 100 -8.8278 2.00000 101 -8.8178 2.00000 102 -8.5876 2.00000 103 -8.0971 2.00000 104 -7.9793 2.00000 105 -7.8440 2.00000 106 -7.7350 2.00000 107 -7.6856 2.00000 108 -7.6694 2.00000 109 -7.6561 2.00000 110 -7.6368 2.00000 111 -7.6162 2.00000 112 -7.4851 2.00000 113 -7.4794 2.00000 114 -7.4484 2.00000 115 -7.4361 2.00000 116 -7.4088 2.00000 117 -7.4086 2.00000 118 -7.3623 2.00000 119 -7.3291 2.00000 120 -7.3173 2.00000 121 -7.2330 2.00000 122 -7.1991 2.00000 123 -7.1978 2.00000 124 -7.0942 2.00000 125 -7.0280 2.00000 126 -6.9710 2.00000 127 -6.9417 2.00000 128 -6.8895 2.00000 129 -6.8292 2.00000 130 -6.7405 2.00000 131 -6.6403 2.00000 132 -6.6361 2.00000 133 -6.6210 2.00000 134 -6.5672 2.00000 135 -6.5490 2.00000 136 -6.5389 2.00000 137 -6.4090 2.00000 138 -6.3802 2.00000 139 -6.3198 2.00000 140 -6.2311 2.00000 141 -6.2238 2.00000 142 -6.1713 2.00000 143 -6.0993 2.00000 144 -6.0818 2.00000 145 -5.9436 2.00000 146 -5.9023 2.00000 147 -5.7196 2.00000 148 -5.7134 2.00000 149 -5.3934 2.00000 150 -5.2967 2.00000 151 -5.2331 2.00000 152 -5.1599 2.00000 153 -4.9632 2.00000 154 -4.9040 2.00000 155 -4.8152 2.00000 156 -4.8126 2.00000 157 -4.7738 2.00000 158 -4.6993 2.00000 159 -4.6845 2.00000 160 -4.6179 2.00000 161 -4.6144 2.00000 162 -4.5923 2.00000 163 -4.5283 2.00000 164 -4.3885 2.00000 165 -4.3545 2.00000 166 -4.3443 2.00000 167 -4.1655 2.00000 168 -4.1261 2.00000 169 -3.8714 2.00000 170 -3.7503 2.00000 171 -3.7453 2.00000 172 -3.7134 2.00000 173 -3.6605 2.00000 174 -3.6479 2.00000 175 -3.5319 2.00000 176 -3.5146 2.00000 177 -3.4922 2.00000 178 -3.4400 2.00000 179 -3.4145 2.00000 180 -3.4031 2.00000 181 -3.2954 2.00000 182 -3.2665 2.00000 183 -3.2420 2.00000 184 -3.2168 2.00000 185 -3.1929 2.00000 186 -3.1775 2.00000 187 -3.1671 2.00000 188 -3.1566 2.00000 189 -3.1077 2.00000 190 -3.0971 2.00000 191 -3.0870 2.00000 192 -3.0278 2.00000 193 -3.0079 2.00000 194 -2.9498 2.00000 195 -2.9075 2.00000 196 -2.8768 2.00000 197 -2.8482 2.00000 198 -2.8012 2.00000 199 -2.7923 2.00000 200 -2.7448 2.00000 201 -2.7227 2.00000 202 -2.6924 2.00000 203 -2.5783 2.00000 204 -2.5597 2.00000 205 -2.5431 2.00000 206 -2.5271 2.00000 207 -2.5060 2.00000 208 -2.4827 2.00000 209 -2.4178 2.00000 210 -2.3668 2.00000 211 -2.3388 2.00000 212 -2.2927 2.00000 213 -2.2849 2.00000 214 -2.2707 2.00000 215 -2.2151 2.00000 216 -2.2121 2.00000 217 -2.1947 2.00000 218 -2.1157 2.00000 219 -2.0700 2.00000 220 -2.0400 2.00000 221 -1.9661 2.00000 222 -1.9507 2.00000 223 -1.9084 2.00000 224 -1.8030 2.00000 225 -1.7837 2.00000 226 -1.7728 2.00000 227 -1.7409 2.00000 228 -1.7155 2.00000 229 -1.6029 2.00000 230 -1.5801 2.00000 231 -1.5518 2.00000 232 -1.5321 2.00000 233 -1.5316 2.00000 234 -1.4673 2.00000 235 -1.4141 2.00000 236 -1.3983 2.00000 237 -1.3704 2.00000 238 -1.2892 2.00000 239 -1.2724 2.00000 240 -1.2708 2.00000 241 -1.2491 2.00000 242 -1.2138 2.00000 243 -1.1999 2.00000 244 -1.1958 2.00000 245 -1.1545 2.00000 246 -1.1476 2.00000 247 -1.0990 2.00000 248 -1.0977 2.00000 249 -1.0744 2.00000 250 -1.0590 2.00000 251 -1.0330 2.00000 252 -1.0142 2.00000 253 -0.9796 2.00000 254 -0.9790 2.00000 255 -0.9343 2.00000 256 -0.9281 2.00000 257 -0.9220 2.00000 258 -0.9097 2.00000 259 -0.9073 2.00000 260 -0.9060 2.00000 261 -0.8723 2.00000 262 -0.8428 2.00000 263 -0.8290 2.00000 264 -0.8090 2.00000 265 -0.8043 2.00000 266 -0.7732 2.00000 267 -0.7660 2.00000 268 -0.7258 2.00000 269 -0.6929 2.00000 270 -0.6924 2.00000 271 -0.6903 2.00000 272 -0.6621 2.00000 273 -0.6545 2.00000 274 -0.6439 2.00000 275 -0.5779 2.00000 276 -0.5553 2.00000 277 -0.5507 2.00000 278 -0.4747 2.00000 279 -0.3763 2.00000 280 -0.3517 2.00000 281 5.1738 0.00000 282 5.3899 0.00000 283 5.4402 0.00000 284 5.9742 0.00000 285 6.5165 0.00000 286 6.6602 0.00000 287 6.8580 0.00000 288 6.9255 0.00000 289 6.9612 0.00000 290 7.1268 0.00000 291 7.1314 0.00000 292 7.1410 0.00000 293 7.2403 0.00000 294 7.3426 0.00000 295 7.3539 0.00000 296 7.3847 0.00000 297 7.4046 0.00000 298 7.4555 0.00000 299 7.4761 0.00000 300 7.5496 0.00000 301 7.5545 0.00000 302 7.7205 0.00000 303 7.7525 0.00000 304 7.7589 0.00000 305 7.7691 0.00000 306 7.8034 0.00000 307 7.8396 0.00000 308 7.9007 0.00000 309 7.9427 0.00000 310 7.9429 0.00000 311 7.9501 0.00000 312 7.9579 0.00000 313 8.0426 0.00000 314 8.0474 0.00000 315 8.0552 0.00000 316 8.1133 0.00000 317 8.1372 0.00000 318 8.1397 0.00000 319 8.1738 0.00000 320 8.2396 0.00000 321 8.2461 0.00000 322 8.2461 0.00000 323 8.4123 0.00000 324 8.4372 0.00000 325 8.4377 0.00000 326 8.4392 0.00000 327 8.4703 0.00000 328 8.4759 0.00000 329 8.5490 0.00000 330 8.5751 0.00000 331 8.6229 0.00000 332 8.6823 0.00000 333 8.6883 0.00000 334 8.7624 0.00000 335 8.7631 0.00000 336 8.7843 0.00000 337 8.8003 0.00000 338 8.8112 0.00000 339 8.8184 0.00000 340 8.8496 0.00000 341 8.8800 0.00000 342 8.9016 0.00000 343 8.9185 0.00000 344 9.0458 0.00000 345 9.0479 0.00000 346 9.0555 0.00000 347 9.0642 0.00000 348 9.0879 0.00000 349 9.1143 0.00000 350 9.2291 0.00000 351 9.2313 0.00000 352 9.2503 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0163 2.00000 2 -28.0163 2.00000 3 -27.6303 2.00000 4 -27.6302 2.00000 5 -27.5427 2.00000 6 -27.5427 2.00000 7 -27.5363 2.00000 8 -27.5363 2.00000 9 -23.4835 2.00000 10 -23.4739 2.00000 11 -23.4133 2.00000 12 -23.4101 2.00000 13 -23.1089 2.00000 14 -23.1036 2.00000 15 -23.0504 2.00000 16 -23.0457 2.00000 17 -20.0467 2.00000 18 -20.0235 2.00000 19 -19.9472 2.00000 20 -19.9170 2.00000 21 -19.7916 2.00000 22 -19.7824 2.00000 23 -19.7452 2.00000 24 -19.7425 2.00000 25 -19.6732 2.00000 26 -19.6548 2.00000 27 -19.6344 2.00000 28 -19.6312 2.00000 29 -19.5797 2.00000 30 -19.5766 2.00000 31 -19.5599 2.00000 32 -19.5461 2.00000 33 -19.5326 2.00000 34 -19.5115 2.00000 35 -19.5037 2.00000 36 -19.4734 2.00000 37 -19.3160 2.00000 38 -19.2907 2.00000 39 -19.2445 2.00000 40 -19.2429 2.00000 41 -19.2300 2.00000 42 -19.2229 2.00000 43 -19.1974 2.00000 44 -19.1954 2.00000 45 -19.1913 2.00000 46 -19.1685 2.00000 47 -19.1236 2.00000 48 -19.1192 2.00000 49 -19.1014 2.00000 50 -19.0679 2.00000 51 -18.9448 2.00000 52 -18.9077 2.00000 53 -18.9068 2.00000 54 -18.9003 2.00000 55 -18.8692 2.00000 56 -18.8492 2.00000 57 -18.8487 2.00000 58 -18.8484 2.00000 59 -18.7937 2.00000 60 -18.7755 2.00000 61 -18.7396 2.00000 62 -18.7183 2.00000 63 -13.4458 2.00000 64 -13.4453 2.00000 65 -12.8902 2.00000 66 -12.8846 2.00000 67 -12.8346 2.00000 68 -12.8334 2.00000 69 -12.7444 2.00000 70 -12.7401 2.00000 71 -11.5294 2.00000 72 -11.5288 2.00000 73 -11.5213 2.00000 74 -11.5195 2.00000 75 -11.4917 2.00000 76 -11.4911 2.00000 77 -11.1738 2.00000 78 -11.1682 2.00000 79 -11.1463 2.00000 80 -11.1425 2.00000 81 -11.1399 2.00000 82 -11.1353 2.00000 83 -11.1193 2.00000 84 -11.1179 2.00000 85 -11.0912 2.00000 86 -11.0886 2.00000 87 -11.0647 2.00000 88 -11.0599 2.00000 89 -11.0388 2.00000 90 -11.0359 2.00000 91 -11.0353 2.00000 92 -11.0335 2.00000 93 -11.0244 2.00000 94 -11.0219 2.00000 95 -9.4802 2.00000 96 -9.2882 2.00000 97 -9.2637 2.00000 98 -9.0828 2.00000 99 -9.0521 2.00000 100 -8.8499 2.00000 101 -8.8468 2.00000 102 -8.6911 2.00000 103 -8.0695 2.00000 104 -8.0020 2.00000 105 -7.8953 2.00000 106 -7.7110 2.00000 107 -7.7049 2.00000 108 -7.6683 2.00000 109 -7.6655 2.00000 110 -7.6368 2.00000 111 -7.6014 2.00000 112 -7.5128 2.00000 113 -7.4858 2.00000 114 -7.4718 2.00000 115 -7.4360 2.00000 116 -7.4306 2.00000 117 -7.3918 2.00000 118 -7.3305 2.00000 119 -7.3257 2.00000 120 -7.3013 2.00000 121 -7.2754 2.00000 122 -7.2033 2.00000 123 -7.1283 2.00000 124 -7.0832 2.00000 125 -7.0315 2.00000 126 -6.9279 2.00000 127 -6.9195 2.00000 128 -6.9072 2.00000 129 -6.7440 2.00000 130 -6.7358 2.00000 131 -6.6590 2.00000 132 -6.6542 2.00000 133 -6.6034 2.00000 134 -6.6006 2.00000 135 -6.5611 2.00000 136 -6.5114 2.00000 137 -6.4130 2.00000 138 -6.3371 2.00000 139 -6.2735 2.00000 140 -6.2643 2.00000 141 -6.2613 2.00000 142 -6.1587 2.00000 143 -6.1310 2.00000 144 -6.1140 2.00000 145 -5.9343 2.00000 146 -5.9142 2.00000 147 -5.7367 2.00000 148 -5.6915 2.00000 149 -5.3769 2.00000 150 -5.3081 2.00000 151 -5.1669 2.00000 152 -5.1466 2.00000 153 -4.9982 2.00000 154 -4.8959 2.00000 155 -4.8642 2.00000 156 -4.8145 2.00000 157 -4.7958 2.00000 158 -4.6977 2.00000 159 -4.6864 2.00000 160 -4.6358 2.00000 161 -4.6162 2.00000 162 -4.6009 2.00000 163 -4.4886 2.00000 164 -4.3835 2.00000 165 -4.3209 2.00000 166 -4.2813 2.00000 167 -4.2416 2.00000 168 -4.2133 2.00000 169 -3.8265 2.00000 170 -3.8262 2.00000 171 -3.7812 2.00000 172 -3.6848 2.00000 173 -3.6205 2.00000 174 -3.5941 2.00000 175 -3.5261 2.00000 176 -3.4803 2.00000 177 -3.3885 2.00000 178 -3.3758 2.00000 179 -3.3627 2.00000 180 -3.2980 2.00000 181 -3.2802 2.00000 182 -3.2792 2.00000 183 -3.2150 2.00000 184 -3.2036 2.00000 185 -3.2029 2.00000 186 -3.1870 2.00000 187 -3.1537 2.00000 188 -3.1502 2.00000 189 -3.1392 2.00000 190 -3.1308 2.00000 191 -3.0701 2.00000 192 -3.0551 2.00000 193 -3.0387 2.00000 194 -2.9817 2.00000 195 -2.9304 2.00000 196 -2.9212 2.00000 197 -2.8857 2.00000 198 -2.8664 2.00000 199 -2.8107 2.00000 200 -2.7598 2.00000 201 -2.7503 2.00000 202 -2.6704 2.00000 203 -2.6154 2.00000 204 -2.5988 2.00000 205 -2.5968 2.00000 206 -2.5907 2.00000 207 -2.5226 2.00000 208 -2.5088 2.00000 209 -2.3892 2.00000 210 -2.3770 2.00000 211 -2.3401 2.00000 212 -2.3337 2.00000 213 -2.2489 2.00000 214 -2.2483 2.00000 215 -2.2152 2.00000 216 -2.1909 2.00000 217 -2.1586 2.00000 218 -2.0519 2.00000 219 -2.0076 2.00000 220 -2.0052 2.00000 221 -1.9553 2.00000 222 -1.9516 2.00000 223 -1.8640 2.00000 224 -1.7879 2.00000 225 -1.7639 2.00000 226 -1.7590 2.00000 227 -1.7542 2.00000 228 -1.7534 2.00000 229 -1.5720 2.00000 230 -1.5675 2.00000 231 -1.5492 2.00000 232 -1.5482 2.00000 233 -1.5247 2.00000 234 -1.4917 2.00000 235 -1.4363 2.00000 236 -1.4120 2.00000 237 -1.3577 2.00000 238 -1.3142 2.00000 239 -1.2859 2.00000 240 -1.2462 2.00000 241 -1.2173 2.00000 242 -1.2104 2.00000 243 -1.2035 2.00000 244 -1.2007 2.00000 245 -1.1660 2.00000 246 -1.1393 2.00000 247 -1.1022 2.00000 248 -1.0860 2.00000 249 -1.0753 2.00000 250 -1.0499 2.00000 251 -1.0148 2.00000 252 -1.0139 2.00000 253 -0.9920 2.00000 254 -0.9512 2.00000 255 -0.9433 2.00000 256 -0.9413 2.00000 257 -0.9245 2.00000 258 -0.9244 2.00000 259 -0.9073 2.00000 260 -0.9007 2.00000 261 -0.8678 2.00000 262 -0.8584 2.00000 263 -0.8582 2.00000 264 -0.8340 2.00000 265 -0.8221 2.00000 266 -0.7945 2.00000 267 -0.7605 2.00000 268 -0.7397 2.00000 269 -0.7359 2.00000 270 -0.7314 2.00000 271 -0.7225 2.00000 272 -0.6577 2.00000 273 -0.6404 2.00000 274 -0.6382 2.00000 275 -0.5679 2.00000 276 -0.5475 2.00000 277 -0.5390 2.00000 278 -0.5092 2.00000 279 -0.3743 2.00000 280 -0.3433 2.00000 281 5.2019 0.00000 282 5.4663 0.00000 283 6.2146 0.00000 284 6.2163 0.00000 285 6.3518 0.00000 286 6.4140 0.00000 287 6.5493 0.00000 288 6.7583 0.00000 289 6.7918 0.00000 290 6.8774 0.00000 291 7.0256 0.00000 292 7.0732 0.00000 293 7.1318 0.00000 294 7.1362 0.00000 295 7.2469 0.00000 296 7.3019 0.00000 297 7.3321 0.00000 298 7.3636 0.00000 299 7.3953 0.00000 300 7.6039 0.00000 301 7.6118 0.00000 302 7.6271 0.00000 303 7.7400 0.00000 304 7.7631 0.00000 305 7.7875 0.00000 306 7.8499 0.00000 307 7.8746 0.00000 308 7.9362 0.00000 309 7.9650 0.00000 310 8.0282 0.00000 311 8.0420 0.00000 312 8.0422 0.00000 313 8.0763 0.00000 314 8.0924 0.00000 315 8.1120 0.00000 316 8.1504 0.00000 317 8.2237 0.00000 318 8.2343 0.00000 319 8.2537 0.00000 320 8.2814 0.00000 321 8.3231 0.00000 322 8.3719 0.00000 323 8.3774 0.00000 324 8.3812 0.00000 325 8.5055 0.00000 326 8.5219 0.00000 327 8.5319 0.00000 328 8.5414 0.00000 329 8.5460 0.00000 330 8.5798 0.00000 331 8.6050 0.00000 332 8.7501 0.00000 333 8.7599 0.00000 334 8.7650 0.00000 335 8.7698 0.00000 336 8.7855 0.00000 337 8.8154 0.00000 338 8.8747 0.00000 339 8.8776 0.00000 340 8.9240 0.00000 341 8.9314 0.00000 342 8.9416 0.00000 343 8.9837 0.00000 344 9.0145 0.00000 345 9.0595 0.00000 346 9.0900 0.00000 347 9.1152 0.00000 348 9.1374 0.00000 349 9.1404 0.00000 350 9.1514 0.00000 351 9.2370 0.00000 352 9.2704 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0163 2.00000 2 -28.0163 2.00000 3 -27.6302 2.00000 4 -27.6302 2.00000 5 -27.5427 2.00000 6 -27.5427 2.00000 7 -27.5363 2.00000 8 -27.5363 2.00000 9 -23.4827 2.00000 10 -23.4747 2.00000 11 -23.4142 2.00000 12 -23.4092 2.00000 13 -23.1095 2.00000 14 -23.1031 2.00000 15 -23.0499 2.00000 16 -23.0463 2.00000 17 -20.0465 2.00000 18 -20.0239 2.00000 19 -19.9472 2.00000 20 -19.9177 2.00000 21 -19.7896 2.00000 22 -19.7817 2.00000 23 -19.7459 2.00000 24 -19.7448 2.00000 25 -19.6717 2.00000 26 -19.6558 2.00000 27 -19.6342 2.00000 28 -19.6326 2.00000 29 -19.5786 2.00000 30 -19.5783 2.00000 31 -19.5632 2.00000 32 -19.5426 2.00000 33 -19.5325 2.00000 34 -19.5084 2.00000 35 -19.5077 2.00000 36 -19.4729 2.00000 37 -19.3125 2.00000 38 -19.2937 2.00000 39 -19.2476 2.00000 40 -19.2397 2.00000 41 -19.2310 2.00000 42 -19.2241 2.00000 43 -19.1991 2.00000 44 -19.1945 2.00000 45 -19.1893 2.00000 46 -19.1711 2.00000 47 -19.1232 2.00000 48 -19.1178 2.00000 49 -19.0951 2.00000 50 -19.0730 2.00000 51 -18.9461 2.00000 52 -18.9080 2.00000 53 -18.9061 2.00000 54 -18.9005 2.00000 55 -18.8698 2.00000 56 -18.8490 2.00000 57 -18.8489 2.00000 58 -18.8475 2.00000 59 -18.7938 2.00000 60 -18.7757 2.00000 61 -18.7398 2.00000 62 -18.7184 2.00000 63 -13.4458 2.00000 64 -13.4453 2.00000 65 -12.8876 2.00000 66 -12.8874 2.00000 67 -12.8343 2.00000 68 -12.8335 2.00000 69 -12.7422 2.00000 70 -12.7420 2.00000 71 -11.5295 2.00000 72 -11.5291 2.00000 73 -11.5207 2.00000 74 -11.5200 2.00000 75 -11.4915 2.00000 76 -11.4912 2.00000 77 -11.1714 2.00000 78 -11.1714 2.00000 79 -11.1465 2.00000 80 -11.1462 2.00000 81 -11.1342 2.00000 82 -11.1341 2.00000 83 -11.1206 2.00000 84 -11.1201 2.00000 85 -11.0896 2.00000 86 -11.0895 2.00000 87 -11.0623 2.00000 88 -11.0622 2.00000 89 -11.0375 2.00000 90 -11.0373 2.00000 91 -11.0347 2.00000 92 -11.0346 2.00000 93 -11.0231 2.00000 94 -11.0229 2.00000 95 -9.4799 2.00000 96 -9.2880 2.00000 97 -9.2626 2.00000 98 -9.0861 2.00000 99 -9.0431 2.00000 100 -8.8608 2.00000 101 -8.8470 2.00000 102 -8.6872 2.00000 103 -8.0658 2.00000 104 -8.0059 2.00000 105 -7.8931 2.00000 106 -7.7182 2.00000 107 -7.7138 2.00000 108 -7.6633 2.00000 109 -7.6508 2.00000 110 -7.6326 2.00000 111 -7.5775 2.00000 112 -7.5715 2.00000 113 -7.5088 2.00000 114 -7.4534 2.00000 115 -7.4364 2.00000 116 -7.3842 2.00000 117 -7.3765 2.00000 118 -7.3613 2.00000 119 -7.3181 2.00000 120 -7.3011 2.00000 121 -7.2641 2.00000 122 -7.2039 2.00000 123 -7.1400 2.00000 124 -7.0739 2.00000 125 -7.0615 2.00000 126 -6.9190 2.00000 127 -6.9064 2.00000 128 -6.8925 2.00000 129 -6.7773 2.00000 130 -6.7325 2.00000 131 -6.6812 2.00000 132 -6.6720 2.00000 133 -6.5965 2.00000 134 -6.5718 2.00000 135 -6.5504 2.00000 136 -6.5312 2.00000 137 -6.3947 2.00000 138 -6.3037 2.00000 139 -6.2990 2.00000 140 -6.2706 2.00000 141 -6.2572 2.00000 142 -6.1502 2.00000 143 -6.1475 2.00000 144 -6.1136 2.00000 145 -5.9295 2.00000 146 -5.9177 2.00000 147 -5.7231 2.00000 148 -5.7063 2.00000 149 -5.3526 2.00000 150 -5.3176 2.00000 151 -5.1749 2.00000 152 -5.1650 2.00000 153 -4.9551 2.00000 154 -4.9522 2.00000 155 -4.8254 2.00000 156 -4.8037 2.00000 157 -4.7767 2.00000 158 -4.7490 2.00000 159 -4.6594 2.00000 160 -4.6340 2.00000 161 -4.6270 2.00000 162 -4.6058 2.00000 163 -4.4481 2.00000 164 -4.4379 2.00000 165 -4.3191 2.00000 166 -4.2885 2.00000 167 -4.2475 2.00000 168 -4.2066 2.00000 169 -3.8317 2.00000 170 -3.8288 2.00000 171 -3.7777 2.00000 172 -3.6735 2.00000 173 -3.6120 2.00000 174 -3.6060 2.00000 175 -3.5322 2.00000 176 -3.4678 2.00000 177 -3.3831 2.00000 178 -3.3663 2.00000 179 -3.3524 2.00000 180 -3.3269 2.00000 181 -3.3018 2.00000 182 -3.2616 2.00000 183 -3.2314 2.00000 184 -3.2232 2.00000 185 -3.1967 2.00000 186 -3.1747 2.00000 187 -3.1686 2.00000 188 -3.1329 2.00000 189 -3.1224 2.00000 190 -3.1096 2.00000 191 -3.0773 2.00000 192 -3.0593 2.00000 193 -3.0337 2.00000 194 -2.9751 2.00000 195 -2.9297 2.00000 196 -2.9050 2.00000 197 -2.8725 2.00000 198 -2.8630 2.00000 199 -2.7783 2.00000 200 -2.7722 2.00000 201 -2.7467 2.00000 202 -2.7398 2.00000 203 -2.6195 2.00000 204 -2.6161 2.00000 205 -2.5937 2.00000 206 -2.5740 2.00000 207 -2.5227 2.00000 208 -2.5110 2.00000 209 -2.3806 2.00000 210 -2.3480 2.00000 211 -2.3383 2.00000 212 -2.3357 2.00000 213 -2.2634 2.00000 214 -2.2566 2.00000 215 -2.1969 2.00000 216 -2.1917 2.00000 217 -2.1711 2.00000 218 -2.0680 2.00000 219 -2.0327 2.00000 220 -1.9727 2.00000 221 -1.9651 2.00000 222 -1.9429 2.00000 223 -1.8705 2.00000 224 -1.7814 2.00000 225 -1.7758 2.00000 226 -1.7715 2.00000 227 -1.7641 2.00000 228 -1.7474 2.00000 229 -1.5787 2.00000 230 -1.5611 2.00000 231 -1.5536 2.00000 232 -1.5432 2.00000 233 -1.4992 2.00000 234 -1.4853 2.00000 235 -1.4405 2.00000 236 -1.4065 2.00000 237 -1.3624 2.00000 238 -1.3238 2.00000 239 -1.2831 2.00000 240 -1.2411 2.00000 241 -1.2197 2.00000 242 -1.2118 2.00000 243 -1.2050 2.00000 244 -1.1987 2.00000 245 -1.1553 2.00000 246 -1.1436 2.00000 247 -1.1207 2.00000 248 -1.0780 2.00000 249 -1.0757 2.00000 250 -1.0461 2.00000 251 -1.0217 2.00000 252 -1.0061 2.00000 253 -1.0009 2.00000 254 -0.9762 2.00000 255 -0.9489 2.00000 256 -0.9400 2.00000 257 -0.9269 2.00000 258 -0.9148 2.00000 259 -0.9078 2.00000 260 -0.8970 2.00000 261 -0.8556 2.00000 262 -0.8543 2.00000 263 -0.8351 2.00000 264 -0.8198 2.00000 265 -0.8060 2.00000 266 -0.7961 2.00000 267 -0.7798 2.00000 268 -0.7364 2.00000 269 -0.7338 2.00000 270 -0.7315 2.00000 271 -0.7185 2.00000 272 -0.6687 2.00000 273 -0.6512 2.00000 274 -0.6415 2.00000 275 -0.5760 2.00000 276 -0.5704 2.00000 277 -0.5566 2.00000 278 -0.4524 2.00000 279 -0.3766 2.00000 280 -0.3638 2.00000 281 5.3718 0.00000 282 5.6925 0.00000 283 5.7882 0.00000 284 5.8703 0.00000 285 6.4087 0.00000 286 6.4666 0.00000 287 6.5954 0.00000 288 6.7246 0.00000 289 6.7542 0.00000 290 6.9064 0.00000 291 7.1003 0.00000 292 7.1103 0.00000 293 7.1434 0.00000 294 7.2655 0.00000 295 7.2746 0.00000 296 7.3785 0.00000 297 7.3815 0.00000 298 7.4673 0.00000 299 7.5023 0.00000 300 7.5178 0.00000 301 7.5877 0.00000 302 7.6567 0.00000 303 7.6660 0.00000 304 7.8026 0.00000 305 7.8336 0.00000 306 7.8488 0.00000 307 7.8760 0.00000 308 7.9076 0.00000 309 7.9188 0.00000 310 7.9560 0.00000 311 8.0201 0.00000 312 8.0204 0.00000 313 8.0632 0.00000 314 8.1171 0.00000 315 8.1192 0.00000 316 8.1538 0.00000 317 8.1894 0.00000 318 8.1940 0.00000 319 8.2523 0.00000 320 8.2683 0.00000 321 8.3599 0.00000 322 8.3663 0.00000 323 8.3994 0.00000 324 8.4015 0.00000 325 8.4569 0.00000 326 8.4579 0.00000 327 8.5146 0.00000 328 8.5168 0.00000 329 8.5470 0.00000 330 8.5756 0.00000 331 8.6293 0.00000 332 8.6449 0.00000 333 8.7013 0.00000 334 8.7047 0.00000 335 8.7587 0.00000 336 8.7859 0.00000 337 8.8081 0.00000 338 8.8345 0.00000 339 8.8472 0.00000 340 8.9402 0.00000 341 8.9511 0.00000 342 9.0081 0.00000 343 9.0324 0.00000 344 9.0421 0.00000 345 9.0881 0.00000 346 9.1045 0.00000 347 9.1494 0.00000 348 9.1576 0.00000 349 9.1664 0.00000 350 9.1795 0.00000 351 9.2046 0.00000 352 9.2824 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0163 2.00000 2 -28.0163 2.00000 3 -27.6303 2.00000 4 -27.6302 2.00000 5 -27.5428 2.00000 6 -27.5427 2.00000 7 -27.5363 2.00000 8 -27.5363 2.00000 9 -23.4819 2.00000 10 -23.4755 2.00000 11 -23.4151 2.00000 12 -23.4084 2.00000 13 -23.1101 2.00000 14 -23.1025 2.00000 15 -23.0494 2.00000 16 -23.0469 2.00000 17 -20.0473 2.00000 18 -20.0229 2.00000 19 -19.9475 2.00000 20 -19.9171 2.00000 21 -19.7878 2.00000 22 -19.7820 2.00000 23 -19.7480 2.00000 24 -19.7452 2.00000 25 -19.6698 2.00000 26 -19.6569 2.00000 27 -19.6339 2.00000 28 -19.6334 2.00000 29 -19.5801 2.00000 30 -19.5769 2.00000 31 -19.5646 2.00000 32 -19.5401 2.00000 33 -19.5330 2.00000 34 -19.5098 2.00000 35 -19.5078 2.00000 36 -19.4722 2.00000 37 -19.3082 2.00000 38 -19.2960 2.00000 39 -19.2535 2.00000 40 -19.2345 2.00000 41 -19.2328 2.00000 42 -19.2249 2.00000 43 -19.2017 2.00000 44 -19.1907 2.00000 45 -19.1882 2.00000 46 -19.1746 2.00000 47 -19.1262 2.00000 48 -19.1097 2.00000 49 -19.0924 2.00000 50 -19.0780 2.00000 51 -18.9452 2.00000 52 -18.9078 2.00000 53 -18.9074 2.00000 54 -18.9010 2.00000 55 -18.8704 2.00000 56 -18.8492 2.00000 57 -18.8477 2.00000 58 -18.8472 2.00000 59 -18.7937 2.00000 60 -18.7758 2.00000 61 -18.7399 2.00000 62 -18.7184 2.00000 63 -13.4462 2.00000 64 -13.4449 2.00000 65 -12.8898 2.00000 66 -12.8851 2.00000 67 -12.8354 2.00000 68 -12.8322 2.00000 69 -12.7444 2.00000 70 -12.7398 2.00000 71 -11.5295 2.00000 72 -11.5292 2.00000 73 -11.5221 2.00000 74 -11.5186 2.00000 75 -11.4915 2.00000 76 -11.4913 2.00000 77 -11.1737 2.00000 78 -11.1684 2.00000 79 -11.1459 2.00000 80 -11.1430 2.00000 81 -11.1407 2.00000 82 -11.1347 2.00000 83 -11.1204 2.00000 84 -11.1173 2.00000 85 -11.0908 2.00000 86 -11.0895 2.00000 87 -11.0650 2.00000 88 -11.0595 2.00000 89 -11.0391 2.00000 90 -11.0360 2.00000 91 -11.0355 2.00000 92 -11.0332 2.00000 93 -11.0243 2.00000 94 -11.0217 2.00000 95 -9.4794 2.00000 96 -9.2874 2.00000 97 -9.2607 2.00000 98 -9.0895 2.00000 99 -9.0363 2.00000 100 -8.8624 2.00000 101 -8.8561 2.00000 102 -8.6824 2.00000 103 -8.0698 2.00000 104 -7.9996 2.00000 105 -7.8921 2.00000 106 -7.7411 2.00000 107 -7.7031 2.00000 108 -7.6592 2.00000 109 -7.6551 2.00000 110 -7.6240 2.00000 111 -7.6174 2.00000 112 -7.5033 2.00000 113 -7.5032 2.00000 114 -7.4702 2.00000 115 -7.4349 2.00000 116 -7.4170 2.00000 117 -7.3793 2.00000 118 -7.3267 2.00000 119 -7.3197 2.00000 120 -7.3110 2.00000 121 -7.2638 2.00000 122 -7.1861 2.00000 123 -7.1648 2.00000 124 -7.0996 2.00000 125 -7.0286 2.00000 126 -6.9075 2.00000 127 -6.9062 2.00000 128 -6.8905 2.00000 129 -6.7970 2.00000 130 -6.7508 2.00000 131 -6.6509 2.00000 132 -6.6411 2.00000 133 -6.6380 2.00000 134 -6.6304 2.00000 135 -6.5297 2.00000 136 -6.5042 2.00000 137 -6.3801 2.00000 138 -6.3046 2.00000 139 -6.2988 2.00000 140 -6.2691 2.00000 141 -6.2566 2.00000 142 -6.1768 2.00000 143 -6.1280 2.00000 144 -6.1126 2.00000 145 -5.9456 2.00000 146 -5.8967 2.00000 147 -5.7247 2.00000 148 -5.7136 2.00000 149 -5.3668 2.00000 150 -5.2621 2.00000 151 -5.2109 2.00000 152 -5.1608 2.00000 153 -4.9796 2.00000 154 -4.9454 2.00000 155 -4.8397 2.00000 156 -4.8067 2.00000 157 -4.7819 2.00000 158 -4.6804 2.00000 159 -4.6779 2.00000 160 -4.6395 2.00000 161 -4.6219 2.00000 162 -4.6063 2.00000 163 -4.4938 2.00000 164 -4.4201 2.00000 165 -4.3124 2.00000 166 -4.2966 2.00000 167 -4.2440 2.00000 168 -4.2113 2.00000 169 -3.8321 2.00000 170 -3.8226 2.00000 171 -3.7887 2.00000 172 -3.6687 2.00000 173 -3.6270 2.00000 174 -3.5992 2.00000 175 -3.4952 2.00000 176 -3.4602 2.00000 177 -3.3962 2.00000 178 -3.3618 2.00000 179 -3.3579 2.00000 180 -3.3219 2.00000 181 -3.2911 2.00000 182 -3.2862 2.00000 183 -3.2473 2.00000 184 -3.2120 2.00000 185 -3.1842 2.00000 186 -3.1776 2.00000 187 -3.1500 2.00000 188 -3.1272 2.00000 189 -3.1098 2.00000 190 -3.1071 2.00000 191 -3.0915 2.00000 192 -3.0665 2.00000 193 -3.0280 2.00000 194 -3.0033 2.00000 195 -2.9422 2.00000 196 -2.9338 2.00000 197 -2.8649 2.00000 198 -2.8300 2.00000 199 -2.7828 2.00000 200 -2.7576 2.00000 201 -2.7379 2.00000 202 -2.7341 2.00000 203 -2.6254 2.00000 204 -2.6146 2.00000 205 -2.6018 2.00000 206 -2.5629 2.00000 207 -2.5165 2.00000 208 -2.5025 2.00000 209 -2.4191 2.00000 210 -2.3449 2.00000 211 -2.3306 2.00000 212 -2.3242 2.00000 213 -2.2789 2.00000 214 -2.2462 2.00000 215 -2.2105 2.00000 216 -2.1783 2.00000 217 -2.1625 2.00000 218 -2.0818 2.00000 219 -1.9949 2.00000 220 -1.9935 2.00000 221 -1.9787 2.00000 222 -1.9533 2.00000 223 -1.8737 2.00000 224 -1.8044 2.00000 225 -1.7742 2.00000 226 -1.7641 2.00000 227 -1.7611 2.00000 228 -1.7559 2.00000 229 -1.5725 2.00000 230 -1.5562 2.00000 231 -1.5531 2.00000 232 -1.5456 2.00000 233 -1.4870 2.00000 234 -1.4830 2.00000 235 -1.4329 2.00000 236 -1.4027 2.00000 237 -1.3642 2.00000 238 -1.3101 2.00000 239 -1.2724 2.00000 240 -1.2723 2.00000 241 -1.2375 2.00000 242 -1.2335 2.00000 243 -1.2093 2.00000 244 -1.1968 2.00000 245 -1.1710 2.00000 246 -1.1579 2.00000 247 -1.1027 2.00000 248 -1.0953 2.00000 249 -1.0608 2.00000 250 -1.0283 2.00000 251 -1.0214 2.00000 252 -1.0051 2.00000 253 -0.9766 2.00000 254 -0.9456 2.00000 255 -0.9442 2.00000 256 -0.9325 2.00000 257 -0.9233 2.00000 258 -0.9112 2.00000 259 -0.8961 2.00000 260 -0.8858 2.00000 261 -0.8820 2.00000 262 -0.8793 2.00000 263 -0.8661 2.00000 264 -0.8285 2.00000 265 -0.8171 2.00000 266 -0.7759 2.00000 267 -0.7717 2.00000 268 -0.7390 2.00000 269 -0.7203 2.00000 270 -0.7120 2.00000 271 -0.7097 2.00000 272 -0.6899 2.00000 273 -0.6501 2.00000 274 -0.6424 2.00000 275 -0.5858 2.00000 276 -0.5838 2.00000 277 -0.5495 2.00000 278 -0.4713 2.00000 279 -0.3655 2.00000 280 -0.3547 2.00000 281 5.4562 0.00000 282 5.7187 0.00000 283 5.9430 0.00000 284 5.9701 0.00000 285 6.0509 0.00000 286 6.2226 0.00000 287 6.3370 0.00000 288 6.7327 0.00000 289 7.0009 0.00000 290 7.0018 0.00000 291 7.1504 0.00000 292 7.2111 0.00000 293 7.2159 0.00000 294 7.2670 0.00000 295 7.3335 0.00000 296 7.3864 0.00000 297 7.3928 0.00000 298 7.4122 0.00000 299 7.4543 0.00000 300 7.5768 0.00000 301 7.6314 0.00000 302 7.6630 0.00000 303 7.7474 0.00000 304 7.7561 0.00000 305 7.7876 0.00000 306 7.8523 0.00000 307 7.8819 0.00000 308 7.8938 0.00000 309 7.9373 0.00000 310 7.9664 0.00000 311 8.0069 0.00000 312 8.0482 0.00000 313 8.0645 0.00000 314 8.1021 0.00000 315 8.1413 0.00000 316 8.1576 0.00000 317 8.1686 0.00000 318 8.2239 0.00000 319 8.2253 0.00000 320 8.2455 0.00000 321 8.2912 0.00000 322 8.3365 0.00000 323 8.3497 0.00000 324 8.3687 0.00000 325 8.4258 0.00000 326 8.4385 0.00000 327 8.4510 0.00000 328 8.5497 0.00000 329 8.5578 0.00000 330 8.6327 0.00000 331 8.6330 0.00000 332 8.7008 0.00000 333 8.7174 0.00000 334 8.7529 0.00000 335 8.7673 0.00000 336 8.7895 0.00000 337 8.7945 0.00000 338 8.8787 0.00000 339 8.8809 0.00000 340 8.8832 0.00000 341 8.9126 0.00000 342 8.9268 0.00000 343 8.9766 0.00000 344 9.0369 0.00000 345 9.0457 0.00000 346 9.0970 0.00000 347 9.1859 0.00000 348 9.1915 0.00000 349 9.2097 0.00000 350 9.2138 0.00000 351 9.2483 0.00000 352 9.2858 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.145 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.145 -2.156 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.734 0.000 -0.000 -16.488 0.000 -0.000 -0.001 -0.001 0.000 -16.736 0.001 0.000 -16.490 0.001 -0.001 -0.001 -0.000 0.001 -16.735 -0.000 0.001 -16.489 0.000 0.000 -16.488 0.000 -0.000 -16.238 0.000 -0.000 -0.001 -0.001 0.000 -16.490 0.001 0.000 -16.240 0.001 -0.001 -0.001 -0.000 0.001 -16.489 -0.000 0.001 -16.240 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.222 0.000 0.089 0.015 0.000 -0.078 -0.002 0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 3.375 0.000 0.000 -1.348 0.000 0.000 0.034 0.010 0.000 0.000 0.000 -0.018 0.089 0.000 3.243 -0.004 0.000 -1.246 0.012 0.000 0.000 0.034 -0.014 -0.006 -0.025 0.015 0.000 -0.004 3.309 0.000 0.012 -1.300 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.348 0.000 0.000 1.332 0.000 0.000 -0.027 -0.008 0.000 0.000 0.000 0.018 -0.078 0.000 -1.246 0.012 0.000 1.259 -0.020 0.000 0.000 -0.028 0.014 0.006 0.025 -0.002 0.000 0.012 -1.300 0.000 -0.020 1.301 0.000 0.000 0.014 0.009 0.011 0.000 0.000 0.034 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.008 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.034 -0.018 0.000 -0.028 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.006 -0.010 0.000 0.006 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994574 Edisp (eV): -12.68776 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.67754 1159.67754 1159.67754 Ewald -5369.37151 -8310.63716 -7332.68286 -0.00000 0.00000 413.80041 Hartree 5871.81599 3873.18966 4322.10997 0.00001 0.00006 274.07337 E(xc) -2509.71582 -2514.23153 -2511.23350 0.00014 0.00002 1.24707 Local -8789.99538 -4055.55516 -5289.99763 0.00177 -0.00006 -661.83797 n-local -688.24794 -696.54829 -688.98292 -0.01474 -0.00021 -1.69109 augment 157.20164 170.10389 156.64913 -0.00195 -0.00013 -0.90825 Kinetic 10181.87862 10389.34596 10198.41144 0.06246 0.00076 -24.88026 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.78989 -14.80981 -13.51294 -0.00000 0.00000 0.26900 ------------------------------------------------------------------------------------- Total -0.54675 0.53511 0.43822 0.00000 0.00000 0.07229 in kB -0.58831 0.57579 0.47154 0.00000 0.00000 0.07778 external pressure = 0.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1488.98 direct lattice vectors reciprocal lattice vectors 19.729090712 0.000000000 -0.103575606 0.050710879 -0.062492178 0.004629694 9.864545356 8.001001327 -0.051787803 0.000000000 0.124984356 0.000000000 -0.861580446 0.000000000 9.437233382 0.000556562 0.000000000 0.106014070 length of vectors 19.729362591 12.701494372 9.476481139 0.080612031 0.124984356 0.106015531 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.136E-04 0.512E+02 0.127E+03 0.113E-10 -.517E+02 0.573E+00 0.000E+00 0.512E+00 0.647E-03 -.132E-06 0.131E-02 0.128E+03 -.136E-04 -.512E+02 -.127E+03 -.988E-11 0.517E+02 -.573E+00 0.000E+00 -.512E+00 -.647E-03 0.132E-06 -.131E-02 -.133E+03 -.637E-05 0.564E+02 0.132E+03 -.173E-11 -.568E+02 0.773E+00 -.847E-21 0.283E+00 -.775E-03 0.113E-06 -.267E-02 0.133E+03 0.637E-05 -.564E+02 -.132E+03 0.205E-11 0.568E+02 -.773E+00 0.847E-21 -.283E+00 0.775E-03 -.112E-06 0.267E-02 -.342E+02 -.766E+02 -.646E+02 0.337E+02 0.760E+02 0.651E+02 0.465E+00 0.593E+00 -.488E+00 0.788E-05 0.224E-02 0.208E-02 0.342E+02 -.766E+02 0.646E+02 -.337E+02 0.760E+02 -.651E+02 -.465E+00 0.593E+00 0.488E+00 -.797E-05 0.224E-02 -.208E-02 0.342E+02 0.766E+02 0.646E+02 -.337E+02 -.760E+02 -.651E+02 -.465E+00 -.593E+00 0.488E+00 -.788E-05 -.224E-02 -.208E-02 -.342E+02 0.766E+02 -.646E+02 0.337E+02 -.760E+02 0.651E+02 0.465E+00 -.593E+00 -.488E+00 0.797E-05 -.224E-02 0.208E-02 -.724E-12 -.670E-13 -.210E-11 -.794E-13 -.657E-12 -.104E-12 0.492E-27 0.000E+00 0.101E-27 -.155E-11 -.418E-12 -.133E-12 0.231E-13 0.115E-12 0.620E-13 0.206E-12 0.161E-12 -.113E-12 -.133E-27 0.000E+00 0.000E+00 -.386E-12 -.154E-12 0.150E-11 -.626E-13 -.297E-13 -.208E-13 0.183E-11 0.317E-11 -.149E-11 -.252E-28 0.000E+00 0.000E+00 0.414E-12 -.143E-11 -.312E-11 -.449E-12 -.344E-12 0.189E-11 0.565E-13 -.331E-11 -.215E-11 0.202E-27 0.000E+00 0.000E+00 0.657E-12 0.776E-13 -.279E-11 -.180E+01 0.198E+01 0.466E+01 0.176E+01 -.185E+01 -.515E+01 0.522E-01 -.970E-01 0.457E+00 0.667E-04 -.114E-03 -.720E-03 0.180E+01 0.198E+01 -.466E+01 -.176E+01 -.185E+01 0.515E+01 -.522E-01 -.970E-01 -.457E+00 -.667E-04 -.114E-03 0.720E-03 0.180E+01 -.198E+01 -.466E+01 -.176E+01 0.185E+01 0.515E+01 -.522E-01 0.970E-01 -.457E+00 -.667E-04 0.114E-03 0.720E-03 -.180E+01 -.198E+01 0.466E+01 0.176E+01 0.185E+01 -.515E+01 0.522E-01 0.970E-01 0.457E+00 0.667E-04 0.114E-03 -.720E-03 -.582E+02 -.158E+01 -.276E+01 0.571E+02 -.163E+00 0.365E+01 0.105E+01 0.180E+01 -.917E+00 0.204E-04 -.535E-03 -.833E-03 0.582E+02 -.158E+01 0.276E+01 -.571E+02 -.163E+00 -.365E+01 -.105E+01 0.180E+01 0.917E+00 -.203E-04 -.535E-03 0.833E-03 0.582E+02 0.158E+01 0.276E+01 -.571E+02 0.163E+00 -.365E+01 -.105E+01 -.180E+01 0.917E+00 -.204E-04 0.535E-03 0.833E-03 -.582E+02 0.158E+01 -.276E+01 0.571E+02 0.163E+00 0.365E+01 0.105E+01 -.180E+01 -.917E+00 0.203E-04 0.535E-03 -.833E-03 0.457E+02 0.319E+01 0.958E+01 -.480E+02 -.227E+01 -.926E+01 0.225E+01 -.958E+00 -.333E+00 0.175E-02 -.585E-03 0.250E-03 -.457E+02 0.319E+01 -.958E+01 0.480E+02 -.227E+01 0.926E+01 -.225E+01 -.958E+00 0.333E+00 -.175E-02 -.585E-03 -.250E-03 -.457E+02 -.319E+01 -.958E+01 0.480E+02 0.227E+01 0.926E+01 -.225E+01 0.958E+00 0.333E+00 -.175E-02 0.585E-03 -.250E-03 0.457E+02 -.319E+01 0.958E+01 -.480E+02 0.227E+01 -.926E+01 0.225E+01 0.958E+00 -.333E+00 0.175E-02 0.585E-03 0.250E-03 0.169E+02 -.741E-05 -.556E+02 -.173E+02 -.400E-11 0.558E+02 0.425E+00 0.000E+00 -.244E+00 0.509E-02 0.766E-06 -.111E-01 -.169E+02 0.741E-05 0.556E+02 0.173E+02 0.357E-11 -.558E+02 -.425E+00 0.000E+00 0.244E+00 -.509E-02 -.766E-06 0.111E-01 0.312E+02 -.755E-05 0.762E+02 -.317E+02 -.834E-12 -.767E+02 0.544E+00 0.000E+00 0.611E+00 0.230E-02 0.460E-06 -.126E-01 -.312E+02 0.755E-05 -.762E+02 0.317E+02 0.141E-11 0.767E+02 -.544E+00 0.000E+00 -.611E+00 -.230E-02 -.460E-06 0.126E-01 0.201E+02 -.802E+02 0.297E+02 -.203E+02 0.804E+02 -.301E+02 0.249E+00 -.124E+00 0.346E+00 -.776E-03 -.143E-02 0.817E-03 -.201E+02 -.802E+02 -.297E+02 0.203E+02 0.804E+02 0.301E+02 -.249E+00 -.124E+00 -.346E+00 0.775E-03 -.143E-02 -.817E-03 -.201E+02 0.802E+02 -.297E+02 0.203E+02 -.804E+02 0.301E+02 -.249E+00 0.124E+00 -.346E+00 0.776E-03 0.143E-02 -.817E-03 0.201E+02 0.802E+02 0.297E+02 -.203E+02 -.804E+02 -.301E+02 0.249E+00 0.124E+00 0.346E+00 -.775E-03 0.143E-02 0.817E-03 0.283E+02 -.215E+03 0.977E+02 -.384E+02 0.250E+03 -.117E+03 0.102E+02 -.355E+02 0.198E+02 -.172E-02 0.453E-02 0.812E-03 -.283E+02 -.215E+03 -.977E+02 0.384E+02 0.250E+03 0.117E+03 -.102E+02 -.355E+02 -.198E+02 0.172E-02 0.453E-02 -.812E-03 -.283E+02 0.215E+03 -.977E+02 0.384E+02 -.250E+03 0.117E+03 -.102E+02 0.355E+02 -.198E+02 0.172E-02 -.453E-02 -.812E-03 0.283E+02 0.215E+03 0.977E+02 -.384E+02 -.250E+03 -.117E+03 0.102E+02 0.355E+02 0.198E+02 -.172E-02 -.453E-02 0.812E-03 0.397E+01 0.224E+03 0.116E+03 -.129E+02 -.260E+03 -.138E+03 0.897E+01 0.358E+02 0.220E+02 0.646E-02 -.559E-03 -.917E-03 -.397E+01 0.224E+03 -.116E+03 0.129E+02 -.260E+03 0.138E+03 -.897E+01 0.358E+02 -.220E+02 -.646E-02 -.558E-03 0.917E-03 -.397E+01 -.224E+03 -.116E+03 0.129E+02 0.260E+03 0.138E+03 -.897E+01 -.358E+02 -.220E+02 -.646E-02 0.559E-03 0.917E-03 0.397E+01 -.224E+03 0.116E+03 -.129E+02 0.260E+03 -.138E+03 0.897E+01 -.358E+02 0.220E+02 0.646E-02 0.558E-03 -.917E-03 0.334E+02 0.279E+01 -.238E+03 -.478E+02 -.365E+01 0.279E+03 0.145E+02 0.856E+00 -.417E+02 -.221E-02 -.284E-02 -.116E-02 -.334E+02 0.279E+01 0.238E+03 0.478E+02 -.365E+01 -.279E+03 -.145E+02 0.856E+00 0.417E+02 0.221E-02 -.284E-02 0.116E-02 -.334E+02 -.279E+01 0.238E+03 0.478E+02 0.365E+01 -.279E+03 -.145E+02 -.856E+00 0.417E+02 0.221E-02 0.284E-02 0.116E-02 0.334E+02 -.279E+01 -.238E+03 -.478E+02 0.365E+01 0.279E+03 0.145E+02 -.856E+00 -.417E+02 -.221E-02 0.284E-02 -.116E-02 -.141E+02 -.201E+03 0.106E+03 0.576E+01 0.235E+03 -.124E+03 0.849E+01 -.338E+02 0.176E+02 -.131E-02 0.392E-02 -.138E-02 0.141E+02 -.201E+03 -.106E+03 -.576E+01 0.235E+03 0.124E+03 -.849E+01 -.338E+02 -.176E+02 0.131E-02 0.392E-02 0.138E-02 0.141E+02 0.201E+03 -.106E+03 -.576E+01 -.235E+03 0.124E+03 -.849E+01 0.338E+02 -.176E+02 0.131E-02 -.392E-02 0.138E-02 -.141E+02 0.201E+03 0.106E+03 0.576E+01 -.235E+03 -.124E+03 0.849E+01 0.338E+02 0.176E+02 -.131E-02 -.392E-02 -.138E-02 0.181E+02 0.197E+03 0.108E+03 -.289E+02 -.230E+03 -.126E+03 0.109E+02 0.330E+02 0.178E+02 -.538E-02 -.257E-02 -.618E-02 -.181E+02 0.197E+03 -.108E+03 0.289E+02 -.230E+03 0.126E+03 -.109E+02 0.330E+02 -.178E+02 0.538E-02 -.257E-02 0.618E-02 -.181E+02 -.197E+03 -.108E+03 0.289E+02 0.230E+03 0.126E+03 -.109E+02 -.330E+02 -.178E+02 0.538E-02 0.257E-02 0.618E-02 0.181E+02 -.197E+03 0.108E+03 -.289E+02 0.230E+03 -.126E+03 0.109E+02 -.330E+02 0.178E+02 -.538E-02 0.257E-02 -.618E-02 0.318E+02 -.178E+01 -.217E+03 -.441E+02 0.295E+01 0.256E+03 0.123E+02 -.114E+01 -.386E+02 -.383E-02 -.270E-02 -.465E-02 -.318E+02 -.178E+01 0.217E+03 0.441E+02 0.295E+01 -.256E+03 -.123E+02 -.114E+01 0.386E+02 0.383E-02 -.270E-02 0.465E-02 -.318E+02 0.178E+01 0.217E+03 0.441E+02 -.295E+01 -.256E+03 -.123E+02 0.114E+01 0.386E+02 0.383E-02 0.270E-02 0.465E-02 0.318E+02 0.178E+01 -.217E+03 -.441E+02 -.295E+01 0.256E+03 0.123E+02 0.114E+01 -.386E+02 -.383E-02 0.270E-02 -.465E-02 -.247E+03 -.490E+02 -.101E+02 0.287E+03 0.555E+02 0.138E+02 -.405E+02 -.643E+01 -.372E+01 0.369E-05 -.153E-02 -.276E-02 0.247E+03 -.490E+02 0.101E+02 -.287E+03 0.555E+02 -.138E+02 0.405E+02 -.643E+01 0.372E+01 -.322E-05 -.153E-02 0.276E-02 0.247E+03 0.490E+02 0.101E+02 -.287E+03 -.555E+02 -.138E+02 0.405E+02 0.643E+01 0.372E+01 -.369E-05 0.153E-02 0.276E-02 -.247E+03 0.490E+02 -.101E+02 0.287E+03 -.555E+02 0.138E+02 -.405E+02 0.643E+01 -.372E+01 0.322E-05 0.153E-02 -.276E-02 -.270E+03 0.181E+02 -.210E+00 0.317E+03 -.193E+02 0.991E+00 -.470E+02 0.120E+01 -.809E+00 0.294E-02 -.379E-02 -.233E-02 0.270E+03 0.181E+02 0.210E+00 -.317E+03 -.193E+02 -.991E+00 0.470E+02 0.120E+01 0.809E+00 -.294E-02 -.379E-02 0.233E-02 0.270E+03 -.181E+02 0.210E+00 -.317E+03 0.193E+02 -.991E+00 0.470E+02 -.120E+01 0.809E+00 -.294E-02 0.379E-02 0.233E-02 -.270E+03 -.181E+02 -.210E+00 0.317E+03 0.193E+02 0.991E+00 -.470E+02 -.120E+01 -.809E+00 0.294E-02 0.379E-02 -.233E-02 -.356E+01 0.525E-05 -.115E+03 -.104E+02 0.153E-11 0.826E+02 0.139E+02 0.000E+00 0.330E+02 0.165E-01 -.681E-06 -.822E-02 0.356E+01 -.525E-05 0.115E+03 0.104E+02 -.469E-12 -.826E+02 -.139E+02 0.000E+00 -.330E+02 -.165E-01 0.681E-06 0.822E-02 0.102E+01 0.361E-05 -.110E+03 -.558E+01 -.129E-11 0.770E+02 0.459E+01 0.000E+00 0.328E+02 -.280E-02 0.554E-07 -.120E-02 -.102E+01 -.361E-05 0.110E+03 0.558E+01 -.119E-11 -.770E+02 -.459E+01 0.000E+00 -.328E+02 0.280E-02 -.554E-07 0.120E-02 0.227E+02 0.532E+02 0.270E+00 -.279E+02 -.209E+02 -.103E+02 0.516E+01 -.323E+02 0.100E+02 -.606E-02 -.158E-03 -.195E-02 -.227E+02 0.532E+02 -.269E+00 0.279E+02 -.209E+02 0.103E+02 -.516E+01 -.323E+02 -.100E+02 0.607E-02 -.159E-03 0.195E-02 -.227E+02 -.532E+02 -.270E+00 0.279E+02 0.209E+02 0.103E+02 -.516E+01 0.323E+02 -.100E+02 0.606E-02 0.158E-03 0.195E-02 0.227E+02 -.532E+02 0.269E+00 -.279E+02 0.209E+02 -.103E+02 0.516E+01 0.323E+02 0.100E+02 -.607E-02 0.159E-03 -.195E-02 0.183E+02 -.105E+03 0.151E+03 -.536E+02 0.986E+02 -.169E+03 0.353E+02 0.679E+01 0.182E+02 0.661E-03 -.463E-02 -.305E-02 -.183E+02 -.105E+03 -.151E+03 0.536E+02 0.986E+02 0.169E+03 -.353E+02 0.679E+01 -.182E+02 -.661E-03 -.463E-02 0.305E-02 -.183E+02 0.105E+03 -.151E+03 0.536E+02 -.986E+02 0.169E+03 -.353E+02 -.679E+01 -.182E+02 -.661E-03 0.463E-02 0.305E-02 0.183E+02 0.105E+03 0.151E+03 -.536E+02 -.986E+02 -.169E+03 0.353E+02 -.679E+01 0.182E+02 0.661E-03 0.463E-02 -.305E-02 0.243E+02 0.122E+03 0.724E+02 -.617E+02 -.112E+03 -.689E+02 0.374E+02 -.103E+02 -.357E+01 -.101E-01 -.136E-01 0.250E-01 -.243E+02 0.122E+03 -.724E+02 0.617E+02 -.112E+03 0.689E+02 -.374E+02 -.103E+02 0.357E+01 0.101E-01 -.136E-01 -.250E-01 -.243E+02 -.122E+03 -.724E+02 0.617E+02 0.112E+03 0.689E+02 -.374E+02 0.103E+02 0.357E+01 0.101E-01 0.136E-01 -.250E-01 0.243E+02 -.122E+03 0.724E+02 -.617E+02 0.112E+03 -.689E+02 0.374E+02 0.103E+02 -.357E+01 -.101E-01 0.136E-01 0.250E-01 -.182E+02 0.350E+02 -.285E+02 0.393E+02 -.129E+02 0.412E+02 -.210E+02 -.221E+02 -.127E+02 -.712E-03 -.443E-02 -.143E-02 0.182E+02 0.350E+02 0.285E+02 -.393E+02 -.129E+02 -.412E+02 0.210E+02 -.221E+02 0.127E+02 0.712E-03 -.443E-02 0.143E-02 0.182E+02 -.350E+02 0.285E+02 -.393E+02 0.129E+02 -.412E+02 0.210E+02 0.221E+02 0.127E+02 0.712E-03 0.443E-02 0.143E-02 -.182E+02 -.350E+02 -.285E+02 0.393E+02 0.129E+02 0.412E+02 -.210E+02 0.221E+02 -.127E+02 -.712E-03 0.443E-02 -.143E-02 0.318E+02 0.185E-04 -.509E+02 -.599E+02 0.217E-11 0.281E+02 0.282E+02 0.000E+00 0.228E+02 -.127E-01 0.358E-06 0.239E-01 -.318E+02 -.185E-04 0.509E+02 0.599E+02 -.271E-11 -.281E+02 -.282E+02 0.000E+00 -.228E+02 0.127E-01 -.358E-06 -.239E-01 -.715E+02 0.739E-05 -.368E+02 0.793E+02 -.106E-12 0.383E+02 -.783E+01 -.847E-21 -.150E+01 -.212E-03 -.160E-06 -.101E-02 0.715E+02 -.739E-05 0.368E+02 -.793E+02 0.163E-12 -.383E+02 0.783E+01 0.847E-21 0.150E+01 0.212E-03 0.160E-06 0.101E-02 0.325E+02 0.124E-06 -.908E+02 -.365E+02 0.556E-12 0.982E+02 0.404E+01 0.000E+00 -.738E+01 0.615E-03 0.860E-07 0.651E-04 -.325E+02 -.124E-06 0.908E+02 0.365E+02 -.243E-12 -.982E+02 -.404E+01 0.000E+00 0.738E+01 -.615E-03 -.860E-07 -.651E-04 -.531E+02 0.405E-05 -.380E+02 0.598E+02 0.738E-13 0.407E+02 -.675E+01 0.000E+00 -.270E+01 -.303E-03 0.690E-08 0.597E-03 0.531E+02 -.405E-05 0.380E+02 -.598E+02 -.333E-12 -.407E+02 0.675E+01 0.000E+00 0.270E+01 0.303E-03 -.690E-08 -.597E-03 0.474E+02 0.910E-06 -.897E+02 -.525E+02 -.145E-12 0.965E+02 0.510E+01 0.000E+00 -.669E+01 0.632E-05 0.619E-07 -.278E-04 -.474E+02 -.910E-06 0.897E+02 0.525E+02 -.156E-12 -.965E+02 -.510E+01 0.000E+00 0.669E+01 -.632E-05 -.619E-07 0.278E-04 -.366E+02 0.276E+02 -.481E+02 0.410E+02 -.295E+02 0.532E+02 -.444E+01 0.195E+01 -.512E+01 -.681E-04 -.110E-03 0.300E-03 0.366E+02 0.276E+02 0.481E+02 -.410E+02 -.295E+02 -.532E+02 0.444E+01 0.195E+01 0.512E+01 0.680E-04 -.110E-03 -.300E-03 0.366E+02 -.276E+02 0.481E+02 -.410E+02 0.295E+02 -.532E+02 0.444E+01 -.195E+01 0.512E+01 0.681E-04 0.110E-03 -.300E-03 -.366E+02 -.276E+02 -.481E+02 0.410E+02 0.295E+02 0.532E+02 -.444E+01 -.195E+01 -.512E+01 -.680E-04 0.110E-03 0.300E-03 0.405E+02 0.657E+02 0.194E+02 -.447E+02 -.719E+02 -.212E+02 0.419E+01 0.614E+01 0.183E+01 0.314E-04 0.137E-03 -.221E-03 -.405E+02 0.657E+02 -.194E+02 0.447E+02 -.719E+02 0.212E+02 -.419E+01 0.614E+01 -.183E+01 -.318E-04 0.137E-03 0.221E-03 -.405E+02 -.657E+02 -.194E+02 0.447E+02 0.719E+02 0.212E+02 -.419E+01 -.614E+01 -.183E+01 -.314E-04 -.137E-03 0.221E-03 0.405E+02 -.657E+02 0.194E+02 -.447E+02 0.719E+02 -.212E+02 0.419E+01 -.614E+01 0.183E+01 0.318E-04 -.137E-03 -.221E-03 -.622E+02 -.184E+02 0.460E+02 0.691E+02 0.181E+02 -.496E+02 -.693E+01 0.347E+00 0.357E+01 -.200E-03 -.340E-03 -.304E-03 0.622E+02 -.184E+02 -.460E+02 -.691E+02 0.181E+02 0.496E+02 0.693E+01 0.347E+00 -.357E+01 0.200E-03 -.340E-03 0.304E-03 0.622E+02 0.184E+02 -.460E+02 -.691E+02 -.181E+02 0.496E+02 0.693E+01 -.347E+00 -.357E+01 0.200E-03 0.340E-03 0.304E-03 -.622E+02 0.184E+02 0.460E+02 0.691E+02 -.181E+02 -.496E+02 -.693E+01 -.347E+00 0.357E+01 -.200E-03 0.340E-03 -.304E-03 -.197E+02 -.457E+02 -.240E+02 0.211E+02 0.493E+02 0.309E+02 -.134E+01 -.359E+01 -.686E+01 0.107E-03 -.169E-04 -.129E-03 0.197E+02 -.457E+02 0.240E+02 -.211E+02 0.493E+02 -.309E+02 0.134E+01 -.359E+01 0.686E+01 -.107E-03 -.169E-04 0.129E-03 0.197E+02 0.457E+02 0.240E+02 -.211E+02 -.493E+02 -.309E+02 0.134E+01 0.359E+01 0.686E+01 -.107E-03 0.169E-04 0.129E-03 -.197E+02 0.457E+02 -.240E+02 0.211E+02 -.493E+02 0.309E+02 -.134E+01 0.359E+01 -.686E+01 0.107E-03 0.169E-04 -.129E-03 -.455E+02 0.208E+02 0.637E+02 0.501E+02 -.198E+02 -.705E+02 -.462E+01 -.108E+01 0.682E+01 0.695E-03 -.888E-03 0.454E-03 0.455E+02 0.208E+02 -.637E+02 -.501E+02 -.198E+02 0.705E+02 0.462E+01 -.108E+01 -.682E+01 -.695E-03 -.889E-03 -.454E-03 0.455E+02 -.208E+02 -.637E+02 -.501E+02 0.198E+02 0.705E+02 0.462E+01 0.108E+01 -.682E+01 -.695E-03 0.888E-03 -.454E-03 -.455E+02 -.208E+02 0.637E+02 0.501E+02 0.198E+02 -.705E+02 -.462E+01 0.108E+01 0.682E+01 0.695E-03 0.889E-03 0.454E-03 -.400E+02 0.586E+02 -.229E+02 0.440E+02 -.636E+02 0.281E+02 -.390E+01 0.493E+01 -.527E+01 -.162E-02 0.858E-04 0.126E-02 0.400E+02 0.586E+02 0.229E+02 -.440E+02 -.636E+02 -.281E+02 0.390E+01 0.493E+01 0.527E+01 0.162E-02 0.855E-04 -.126E-02 0.400E+02 -.586E+02 0.229E+02 -.440E+02 0.636E+02 -.281E+02 0.390E+01 -.493E+01 0.527E+01 0.162E-02 -.858E-04 -.126E-02 -.400E+02 -.586E+02 -.229E+02 0.440E+02 0.636E+02 0.281E+02 -.390E+01 -.493E+01 -.527E+01 -.162E-02 -.855E-04 0.126E-02 -.198E+01 0.802E+02 -.383E+01 0.262E+01 -.879E+02 0.332E+01 -.660E+00 0.766E+01 0.496E+00 -.208E-04 -.160E-03 -.311E-03 0.198E+01 0.802E+02 0.383E+01 -.262E+01 -.879E+02 -.332E+01 0.660E+00 0.766E+01 -.496E+00 0.212E-04 -.160E-03 0.311E-03 0.198E+01 -.802E+02 0.383E+01 -.262E+01 0.879E+02 -.332E+01 0.660E+00 -.766E+01 -.496E+00 0.208E-04 0.160E-03 0.311E-03 -.198E+01 -.802E+02 -.383E+01 0.262E+01 0.879E+02 0.332E+01 -.660E+00 -.766E+01 0.496E+00 -.212E-04 0.160E-03 -.311E-03 0.445E+02 -.103E+02 0.216E+02 -.511E+02 0.120E+02 -.254E+02 0.663E+01 -.173E+01 0.387E+01 -.332E-04 -.107E-03 -.128E-03 -.445E+02 -.103E+02 -.216E+02 0.511E+02 0.120E+02 0.254E+02 -.663E+01 -.173E+01 -.387E+01 0.333E-04 -.107E-03 0.128E-03 -.445E+02 0.103E+02 -.216E+02 0.511E+02 -.120E+02 0.254E+02 -.663E+01 0.173E+01 -.387E+01 0.332E-04 0.107E-03 0.128E-03 0.445E+02 0.103E+02 0.216E+02 -.511E+02 -.120E+02 -.254E+02 0.663E+01 0.173E+01 0.387E+01 -.333E-04 0.107E-03 -.128E-03 -.591E+02 0.577E-05 0.162E+02 0.662E+02 0.505E-12 -.187E+02 -.700E+01 0.000E+00 0.247E+01 0.111E-02 0.691E-08 0.104E-02 0.591E+02 -.577E-05 -.162E+02 -.662E+02 -.549E-12 0.187E+02 0.700E+01 0.000E+00 -.247E+01 -.111E-02 -.691E-08 -.104E-02 0.130E+02 0.162E-05 -.795E+02 -.135E+02 0.274E-12 0.876E+02 0.407E+00 0.000E+00 -.809E+01 -.924E-03 -.514E-07 -.139E-03 -.130E+02 -.162E-05 0.795E+02 0.135E+02 -.319E-12 -.876E+02 -.407E+00 0.000E+00 0.809E+01 0.924E-03 0.514E-07 0.139E-03 ----------------------------------------------------------------------------------------------- -.126E-09 -.105E-09 -.282E-09 -.171E-12 -.836E-12 -.142E-12 0.888E-15 -.444E-14 0.355E-14 0.122E-10 -.142E-10 0.755E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37047 0.00000 3.88057 -0.001957 0.000000 0.008169 5.49704 0.00000 5.45309 0.001957 0.000000 -0.008169 2.97759 0.00000 8.79981 -0.008200 0.000000 0.009392 15.88992 0.00000 0.53385 0.008200 0.000000 -0.009392 22.85723 4.94852 7.82217 -0.001365 -0.005672 0.000388 15.73938 4.94852 1.40791 0.001365 -0.005672 -0.000388 5.87483 3.05248 1.45970 0.001365 0.005672 -0.000388 12.99268 3.05248 7.87396 -0.001365 0.005672 0.000388 9.43376 0.00000 4.66683 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50148 4.00050 4.69272 0.000000 0.000000 -0.000000 14.36603 4.00050 4.64093 0.000000 0.000000 -0.000000 19.54716 4.00463 2.20350 0.008758 0.003838 -0.018267 19.04944 4.00463 7.02658 -0.008758 0.003838 0.018267 9.18490 3.99638 7.07837 -0.008758 -0.003838 0.018267 9.68261 3.99638 2.25529 0.008758 -0.003838 -0.018267 21.18403 5.28447 4.76899 -0.016518 0.033589 -0.017841 17.41257 5.28447 4.46109 0.016518 0.033589 0.017841 7.54803 2.71653 4.51288 0.016518 -0.033589 0.017841 11.31948 2.71653 4.82078 -0.016518 -0.033589 -0.017841 16.93424 2.72919 9.22713 -0.032027 -0.043546 -0.013375 21.66236 2.72919 0.00295 0.032027 -0.043546 0.013375 11.79782 5.27181 0.05474 0.032027 0.043546 0.013375 7.06969 5.27181 9.27892 -0.032027 0.043546 -0.013375 3.83954 0.00000 2.58243 -0.002132 0.000000 0.004968 15.02797 0.00000 6.75123 0.002132 0.000000 -0.004968 2.22953 0.00000 5.76684 -0.009464 0.000000 0.003820 16.63799 0.00000 3.56682 0.009464 0.000000 -0.003820 23.22520 6.21755 1.15088 -0.002717 0.006924 0.000534 15.37140 6.21755 8.07921 0.002717 0.006924 -0.000534 5.50685 1.78345 8.13099 0.002717 -0.006924 -0.000534 13.36066 1.78345 1.20266 -0.002717 -0.006924 0.000534 20.32852 3.84800 8.58515 -0.025075 0.068084 -0.054272 18.26808 3.84800 0.64493 0.025075 0.068084 0.054272 8.40353 4.15300 0.69672 0.025075 -0.068084 0.054272 10.46398 4.15300 8.63694 -0.025075 -0.068084 -0.054272 20.76660 4.15798 3.90063 0.015290 0.002235 0.009396 17.83000 4.15798 5.32945 -0.015290 0.002235 -0.009396 7.96545 3.84302 5.38124 -0.015290 -0.002235 -0.009396 10.90206 3.84302 3.95242 0.015290 -0.002235 0.009396 20.60629 5.12471 6.11601 0.021026 0.014926 -0.021739 17.99031 5.12471 3.11407 -0.021026 0.014926 0.021739 8.12577 2.87629 3.16586 -0.021026 -0.014926 0.021739 10.74174 2.87629 6.16780 0.021026 -0.014926 -0.021739 20.73857 6.58306 4.15231 0.064023 -0.063981 0.033702 17.85803 6.58306 5.07777 -0.064023 -0.063981 -0.033702 7.99349 1.41794 5.12956 -0.064023 0.063981 -0.033702 10.87402 1.41794 4.20410 0.064023 0.063981 0.033702 20.28771 1.43656 8.87290 -0.018622 -0.051327 -0.021446 18.30889 1.43656 0.35718 0.018622 -0.051327 0.021446 8.44435 6.56444 0.40897 0.018622 0.051327 0.021446 10.42316 6.56444 8.92469 -0.018622 0.051327 -0.021446 21.13341 2.93015 1.38572 -0.021814 0.017158 0.076727 17.46319 2.93015 7.84436 0.021814 0.017158 -0.076727 7.59865 5.07085 7.89615 0.021814 -0.017158 -0.076727 11.26886 5.07085 1.43751 -0.021814 -0.017158 0.076727 22.67159 5.35385 4.86678 -0.073548 0.018154 -0.010365 15.92501 5.35385 4.36331 0.073548 0.018154 0.010365 6.06047 2.64715 4.41509 0.073548 -0.018154 0.010365 12.80704 2.64715 4.91856 -0.073548 -0.018154 -0.010365 3.40403 2.68733 0.12226 0.015664 0.001639 -0.002651 15.46348 2.68733 9.21140 -0.015664 0.001639 0.002651 25.32802 5.31367 9.15961 -0.015664 -0.001639 0.002651 13.26858 5.31367 0.07047 0.015664 -0.001639 -0.002651 0.68384 0.00000 1.96632 -0.002134 0.000000 0.095000 18.18367 0.00000 7.36734 0.002134 0.000000 -0.095000 9.97016 0.00000 6.62257 0.032903 0.000000 0.032819 8.89735 0.00000 2.71109 -0.032903 0.000000 -0.032819 3.61003 2.74676 6.08362 -0.003702 0.029052 -0.014912 15.25748 2.74676 3.25004 0.003702 0.029052 0.014912 25.12202 5.25424 3.19825 0.003702 -0.029052 0.014912 13.47458 5.25424 6.03183 -0.003702 -0.029052 -0.014912 20.25097 5.82334 1.52475 0.036704 -0.004938 -0.027456 18.34564 5.82334 7.70534 -0.036704 -0.004938 0.027456 8.48109 2.17766 7.75712 -0.036704 0.004938 0.027456 10.38642 2.17766 1.57653 0.036704 0.004938 -0.027456 19.74864 2.27871 6.10676 0.046009 -0.012754 -0.031771 18.84796 2.27871 3.12333 -0.046009 -0.012754 0.031771 8.98342 5.72229 3.17511 -0.046009 0.012754 0.031771 9.88409 5.72229 6.15854 0.046009 0.012754 -0.031771 3.58989 2.99024 3.17464 -0.024576 -0.001185 -0.016779 15.27762 2.99024 6.15902 0.024576 -0.001185 0.016779 25.14217 5.01077 6.10723 0.024576 0.001185 0.016779 13.45443 5.01077 3.12285 -0.024576 0.001185 -0.016779 12.25514 0.00000 7.86120 0.016125 0.000000 0.033687 6.61237 0.00000 1.47245 -0.016125 0.000000 -0.033687 1.64735 0.00000 2.16877 -0.036832 0.000000 -0.011713 17.22016 0.00000 7.16489 0.036832 0.000000 0.011713 0.22790 0.00000 2.82590 0.019378 0.000000 -0.070350 18.63961 0.00000 6.50775 -0.019378 0.000000 0.070350 10.89382 0.00000 7.00910 -0.049560 0.000000 -0.013617 7.97369 0.00000 2.32456 0.049560 0.000000 0.013617 9.38456 0.00000 7.39870 0.021624 0.000000 -0.014425 9.48295 0.00000 1.93496 -0.021624 0.000000 0.014425 4.23846 2.44647 6.80876 0.016677 -0.007328 0.032958 14.62905 2.44647 2.52490 -0.016677 -0.007328 -0.032958 24.49359 5.55453 2.47311 -0.016677 0.007328 -0.032958 14.10301 5.55453 6.75697 0.016677 0.007328 0.032958 3.08075 1.93990 5.85555 -0.011992 -0.017685 -0.008717 15.78676 1.93990 3.47811 0.011992 -0.017685 0.008717 25.65130 6.06110 3.42632 0.011992 0.017685 0.008717 12.94530 6.06110 5.80376 -0.011992 0.017685 -0.008717 21.14122 5.78243 1.09408 -0.028814 -0.010510 -0.001607 17.45539 5.78243 8.13600 0.028814 -0.010510 0.001607 7.59084 2.21858 8.18779 0.028814 0.010510 0.001607 11.27667 2.21858 1.14587 -0.028814 0.010510 -0.001607 20.44093 6.27155 2.38475 -0.009875 0.008281 0.024462 18.15567 6.27155 6.84533 0.009875 0.008281 -0.024462 8.29112 1.72946 6.89712 0.009875 -0.008281 -0.024462 10.57639 1.72946 2.43654 -0.009875 -0.008281 0.024462 20.31280 2.39704 5.31643 -0.035113 0.005269 0.024080 18.28380 2.39704 3.91365 0.035113 0.005269 -0.024080 8.41926 5.60396 3.96544 0.035113 -0.005269 -0.024080 10.44825 5.60396 5.36822 -0.035113 -0.005269 0.024080 20.23596 1.69109 6.72275 -0.001929 0.013418 -0.028414 18.36065 1.69109 2.50733 0.001929 0.013418 0.028414 8.49610 6.30991 2.55912 0.001929 -0.013418 0.028414 10.37141 6.30991 6.77454 -0.001929 -0.013418 -0.028414 3.66719 2.00600 3.10500 0.010824 -0.012460 0.004497 15.20032 2.00600 6.22866 -0.010824 -0.012460 -0.004497 25.06486 5.99500 6.17687 -0.010824 0.012460 -0.004497 13.53174 5.99500 3.05321 0.010824 0.012460 0.004497 22.48316 3.19545 2.58264 0.005891 0.007630 0.004531 16.11344 3.19545 6.64744 -0.005891 0.007630 -0.004531 6.24890 4.80555 6.69923 -0.005891 -0.007630 -0.004531 12.61861 4.80555 2.63443 0.005891 -0.007630 0.004531 13.20198 0.00000 7.55913 0.003274 0.000000 -0.004236 5.66553 0.00000 1.77453 -0.003274 0.000000 0.004236 12.23380 0.00000 8.84307 -0.006985 0.000000 -0.014473 6.63371 0.00000 0.49059 0.006985 0.000000 0.014473 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2341275626 eV energy without entropy= -689.2341275626 energy(sigma->0) = -689.23412756 d Force = 0.4013467E-03[ 0.394E-03, 0.409E-03] d Energy = 0.4273704E-03-0.260E-04 d Force =-0.4640217E+00[-0.464E+00,-0.464E+00] d Ewald =-0.6819386E+00 0.218E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000427 1 .order -0.000428 -0.000435 -0.000421 (g-gl).g = 0.135E-01 g.g = 0.134E-01 gl.gl = 0.377E-02 g(Force) = 0.131E-01 g(Stress)= 0.279E-03 ortho = 0.630E-05 gamma = 3.58610 trial = 0.03245 opt step = 0.12982 (harmonic = 1.02762) maximal distance =0.00743382 next E = -689.240586 (d E = -0.00689) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2234199E-02 (-0.5488178E-01) number of electron 559.9999974 magnetization augmentation part 35.1165104 magnetization free energy = -0.676548610734E+03 energy without entropy= -0.676548610734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.1039387E-02 (-0.1132333E-02) number of electron 559.9999974 magnetization augmentation part 35.1141127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8646 0.8646 free energy = -0.676549650121E+03 energy without entropy= -0.676549650121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2687448E-04 (-0.1943108E-04) number of electron 559.9999974 magnetization augmentation part 35.1137341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5297 0.9996 2.0599 free energy = -0.676549623247E+03 energy without entropy= -0.676549623247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.8306582E-05 (-0.1803461E-04) number of electron 559.9999974 magnetization augmentation part 35.1141638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 2.3164 0.9859 0.7987 free energy = -0.676549631554E+03 energy without entropy= -0.676549631554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) :-0.1057218E-05 (-0.2770988E-05) number of electron 559.9999974 magnetization augmentation part 35.1141638 magnetization free energy = -0.676549632611E+03 energy without entropy= -0.676549632611E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2927 2 -35.2927 3 -34.8858 4 -34.8858 5 -34.8039 6 -34.8039 7 -34.8039 8 -34.8039 9 -38.9032 10 -38.9052 11 -38.8467 12 -38.8467 13 -38.8335 14 -38.8335 15 -38.8335 16 -38.8335 17 -95.0462 18 -95.0462 19 -95.0462 20 -95.0462 21 -94.6563 22 -94.6563 23 -94.6563 24 -94.6563 25 -93.7675 26 -93.7675 27 -93.2529 28 -93.2529 29 -93.1058 30 -93.1058 31 -93.1058 32 -93.1058 33 -74.2533 34 -74.2533 35 -74.2533 36 -74.2533 37 -74.5748 38 -74.5748 39 -74.5748 40 -74.5748 41 -74.5143 42 -74.5143 43 -74.5143 44 -74.5143 45 -74.7214 46 -74.7214 47 -74.7214 48 -74.7214 49 -74.3489 50 -74.3489 51 -74.3489 52 -74.3489 53 -74.3387 54 -74.3387 55 -74.3387 56 -74.3387 57 -74.6277 58 -74.6277 59 -74.6277 60 -74.6277 61 -73.9955 62 -73.9955 63 -73.9955 64 -73.9955 65 -75.0117 66 -75.0117 67 -74.6945 68 -74.6945 69 -74.9589 70 -74.9589 71 -74.9589 72 -74.9589 73 -74.6784 74 -74.6784 75 -74.6784 76 -74.6784 77 -75.2897 78 -75.2897 79 -75.2897 80 -75.2897 81 -74.9389 82 -74.9389 83 -74.9389 84 -74.9389 85 -74.9663 86 -74.9663 87 -38.5014 88 -38.5014 89 -38.9289 90 -38.9289 91 -37.8261 92 -37.8261 93 -38.7662 94 -38.7662 95 -38.1014 96 -38.1014 97 -38.1014 98 -38.1014 99 -38.4328 100 -38.4329 101 -38.4328 102 -38.4329 103 -38.0559 104 -38.0558 105 -38.0559 106 -38.0558 107 -38.3079 108 -38.3079 109 -38.3079 110 -38.3079 111 -38.9332 112 -38.9332 113 -38.9332 114 -38.9332 115 -38.8254 116 -38.8254 117 -38.8254 118 -38.8254 119 -38.4359 120 -38.4359 121 -38.4359 122 -38.4359 123 -38.2215 124 -38.2215 125 -38.2215 126 -38.2215 127 -38.4418 128 -38.4418 129 -38.6130 130 -38.6130 E-fermi : -0.0470 XC(G=0): -8.6629 alpha+bet : -7.9119 Fermi energy: -0.0470377238 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0164 2.00000 2 -28.0164 2.00000 3 -27.6298 2.00000 4 -27.6297 2.00000 5 -27.5425 2.00000 6 -27.5425 2.00000 7 -27.5360 2.00000 8 -27.5360 2.00000 9 -23.4854 2.00000 10 -23.4758 2.00000 11 -23.4150 2.00000 12 -23.4118 2.00000 13 -23.1087 2.00000 14 -23.1033 2.00000 15 -23.0505 2.00000 16 -23.0457 2.00000 17 -20.0406 2.00000 18 -20.0168 2.00000 19 -19.9529 2.00000 20 -19.9238 2.00000 21 -19.7981 2.00000 22 -19.7785 2.00000 23 -19.7472 2.00000 24 -19.7443 2.00000 25 -19.6778 2.00000 26 -19.6535 2.00000 27 -19.6322 2.00000 28 -19.6309 2.00000 29 -19.5806 2.00000 30 -19.5768 2.00000 31 -19.5524 2.00000 32 -19.5378 2.00000 33 -19.5355 2.00000 34 -19.5125 2.00000 35 -19.4994 2.00000 36 -19.4907 2.00000 37 -19.3202 2.00000 38 -19.2930 2.00000 39 -19.2460 2.00000 40 -19.2445 2.00000 41 -19.2324 2.00000 42 -19.2247 2.00000 43 -19.1963 2.00000 44 -19.1944 2.00000 45 -19.1941 2.00000 46 -19.1817 2.00000 47 -19.1294 2.00000 48 -19.1192 2.00000 49 -19.0937 2.00000 50 -19.0640 2.00000 51 -18.9456 2.00000 52 -18.9053 2.00000 53 -18.9053 2.00000 54 -18.8972 2.00000 55 -18.8683 2.00000 56 -18.8486 2.00000 57 -18.8469 2.00000 58 -18.8444 2.00000 59 -18.7942 2.00000 60 -18.7765 2.00000 61 -18.7398 2.00000 62 -18.7188 2.00000 63 -13.4438 2.00000 64 -13.4424 2.00000 65 -12.8895 2.00000 66 -12.8831 2.00000 67 -12.8463 2.00000 68 -12.8424 2.00000 69 -12.7446 2.00000 70 -12.7422 2.00000 71 -11.5286 2.00000 72 -11.5285 2.00000 73 -11.5214 2.00000 74 -11.5191 2.00000 75 -11.4890 2.00000 76 -11.4889 2.00000 77 -11.1728 2.00000 78 -11.1670 2.00000 79 -11.1454 2.00000 80 -11.1424 2.00000 81 -11.1392 2.00000 82 -11.1351 2.00000 83 -11.1176 2.00000 84 -11.1170 2.00000 85 -11.0911 2.00000 86 -11.0885 2.00000 87 -11.0643 2.00000 88 -11.0598 2.00000 89 -11.0395 2.00000 90 -11.0354 2.00000 91 -11.0336 2.00000 92 -11.0333 2.00000 93 -11.0239 2.00000 94 -11.0219 2.00000 95 -9.5149 2.00000 96 -9.3356 2.00000 97 -9.3010 2.00000 98 -9.1269 2.00000 99 -9.0257 2.00000 100 -8.7867 2.00000 101 -8.7808 2.00000 102 -8.6392 2.00000 103 -8.1080 2.00000 104 -7.9701 2.00000 105 -7.8359 2.00000 106 -7.7147 2.00000 107 -7.6861 2.00000 108 -7.6745 2.00000 109 -7.6714 2.00000 110 -7.6410 2.00000 111 -7.5968 2.00000 112 -7.5164 2.00000 113 -7.4801 2.00000 114 -7.4737 2.00000 115 -7.4470 2.00000 116 -7.4171 2.00000 117 -7.4165 2.00000 118 -7.3515 2.00000 119 -7.3490 2.00000 120 -7.3052 2.00000 121 -7.2449 2.00000 122 -7.1922 2.00000 123 -7.1525 2.00000 124 -7.0729 2.00000 125 -7.0344 2.00000 126 -6.9715 2.00000 127 -6.9573 2.00000 128 -6.8458 2.00000 129 -6.8004 2.00000 130 -6.7339 2.00000 131 -6.6597 2.00000 132 -6.6534 2.00000 133 -6.6471 2.00000 134 -6.5987 2.00000 135 -6.5650 2.00000 136 -6.5357 2.00000 137 -6.3834 2.00000 138 -6.3709 2.00000 139 -6.3125 2.00000 140 -6.2411 2.00000 141 -6.2168 2.00000 142 -6.1745 2.00000 143 -6.0963 2.00000 144 -6.0860 2.00000 145 -5.9242 2.00000 146 -5.9229 2.00000 147 -5.7374 2.00000 148 -5.6946 2.00000 149 -5.3734 2.00000 150 -5.3370 2.00000 151 -5.1902 2.00000 152 -5.1670 2.00000 153 -4.9639 2.00000 154 -4.8838 2.00000 155 -4.8783 2.00000 156 -4.8379 2.00000 157 -4.7725 2.00000 158 -4.7125 2.00000 159 -4.6903 2.00000 160 -4.6037 2.00000 161 -4.6037 2.00000 162 -4.5793 2.00000 163 -4.4592 2.00000 164 -4.4572 2.00000 165 -4.3452 2.00000 166 -4.3160 2.00000 167 -4.1521 2.00000 168 -4.1370 2.00000 169 -3.8460 2.00000 170 -3.7606 2.00000 171 -3.7461 2.00000 172 -3.7274 2.00000 173 -3.6664 2.00000 174 -3.6241 2.00000 175 -3.5500 2.00000 176 -3.4960 2.00000 177 -3.4925 2.00000 178 -3.4534 2.00000 179 -3.4306 2.00000 180 -3.3680 2.00000 181 -3.2778 2.00000 182 -3.2703 2.00000 183 -3.2298 2.00000 184 -3.2273 2.00000 185 -3.2193 2.00000 186 -3.2011 2.00000 187 -3.1815 2.00000 188 -3.1563 2.00000 189 -3.1240 2.00000 190 -3.0996 2.00000 191 -3.0812 2.00000 192 -2.9998 2.00000 193 -2.9859 2.00000 194 -2.9821 2.00000 195 -2.9046 2.00000 196 -2.8655 2.00000 197 -2.8343 2.00000 198 -2.8237 2.00000 199 -2.8135 2.00000 200 -2.7534 2.00000 201 -2.7406 2.00000 202 -2.7030 2.00000 203 -2.5755 2.00000 204 -2.5545 2.00000 205 -2.5483 2.00000 206 -2.5124 2.00000 207 -2.5078 2.00000 208 -2.4959 2.00000 209 -2.3942 2.00000 210 -2.3698 2.00000 211 -2.3345 2.00000 212 -2.3187 2.00000 213 -2.2729 2.00000 214 -2.2461 2.00000 215 -2.2424 2.00000 216 -2.2398 2.00000 217 -2.1567 2.00000 218 -2.1347 2.00000 219 -2.0771 2.00000 220 -2.0309 2.00000 221 -1.9609 2.00000 222 -1.9557 2.00000 223 -1.9059 2.00000 224 -1.7814 2.00000 225 -1.7775 2.00000 226 -1.7561 2.00000 227 -1.7398 2.00000 228 -1.7149 2.00000 229 -1.6016 2.00000 230 -1.5908 2.00000 231 -1.5629 2.00000 232 -1.5490 2.00000 233 -1.5155 2.00000 234 -1.5072 2.00000 235 -1.4113 2.00000 236 -1.3944 2.00000 237 -1.3590 2.00000 238 -1.2865 2.00000 239 -1.2761 2.00000 240 -1.2475 2.00000 241 -1.2322 2.00000 242 -1.2169 2.00000 243 -1.2141 2.00000 244 -1.2062 2.00000 245 -1.1635 2.00000 246 -1.1174 2.00000 247 -1.1154 2.00000 248 -1.0911 2.00000 249 -1.0768 2.00000 250 -1.0652 2.00000 251 -1.0625 2.00000 252 -0.9952 2.00000 253 -0.9927 2.00000 254 -0.9693 2.00000 255 -0.9432 2.00000 256 -0.9374 2.00000 257 -0.9276 2.00000 258 -0.8946 2.00000 259 -0.8795 2.00000 260 -0.8728 2.00000 261 -0.8626 2.00000 262 -0.8531 2.00000 263 -0.8511 2.00000 264 -0.8277 2.00000 265 -0.8236 2.00000 266 -0.8068 2.00000 267 -0.7558 2.00000 268 -0.7220 2.00000 269 -0.7140 2.00000 270 -0.6952 2.00000 271 -0.6634 2.00000 272 -0.6579 2.00000 273 -0.6461 2.00000 274 -0.6369 2.00000 275 -0.5659 2.00000 276 -0.5485 2.00000 277 -0.5221 2.00000 278 -0.5145 2.00000 279 -0.3716 2.00000 280 -0.3505 2.00000 281 4.6467 0.00000 282 5.7758 0.00000 283 5.9883 0.00000 284 6.2807 0.00000 285 6.3823 0.00000 286 6.5868 0.00000 287 6.6120 0.00000 288 6.7086 0.00000 289 6.8806 0.00000 290 6.9184 0.00000 291 7.0934 0.00000 292 7.1428 0.00000 293 7.1525 0.00000 294 7.2174 0.00000 295 7.3121 0.00000 296 7.3172 0.00000 297 7.3774 0.00000 298 7.3791 0.00000 299 7.6452 0.00000 300 7.6723 0.00000 301 7.6822 0.00000 302 7.6978 0.00000 303 7.7610 0.00000 304 7.7824 0.00000 305 7.7829 0.00000 306 7.8173 0.00000 307 7.8284 0.00000 308 7.8857 0.00000 309 7.9263 0.00000 310 7.9804 0.00000 311 8.0021 0.00000 312 8.0068 0.00000 313 8.0130 0.00000 314 8.0657 0.00000 315 8.1271 0.00000 316 8.1325 0.00000 317 8.1448 0.00000 318 8.1588 0.00000 319 8.2201 0.00000 320 8.2477 0.00000 321 8.2796 0.00000 322 8.2879 0.00000 323 8.3345 0.00000 324 8.4130 0.00000 325 8.4205 0.00000 326 8.4324 0.00000 327 8.4477 0.00000 328 8.4811 0.00000 329 8.5231 0.00000 330 8.5959 0.00000 331 8.6501 0.00000 332 8.6671 0.00000 333 8.6733 0.00000 334 8.6956 0.00000 335 8.7467 0.00000 336 8.7777 0.00000 337 8.7996 0.00000 338 8.8125 0.00000 339 8.9225 0.00000 340 8.9426 0.00000 341 8.9557 0.00000 342 8.9682 0.00000 343 8.9721 0.00000 344 9.0038 0.00000 345 9.0456 0.00000 346 9.0918 0.00000 347 9.1241 0.00000 348 9.1694 0.00000 349 9.1740 0.00000 350 9.1868 0.00000 351 9.2297 0.00000 352 9.2682 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0164 2.00000 2 -28.0164 2.00000 3 -27.6298 2.00000 4 -27.6297 2.00000 5 -27.5425 2.00000 6 -27.5425 2.00000 7 -27.5360 2.00000 8 -27.5360 2.00000 9 -23.4847 2.00000 10 -23.4767 2.00000 11 -23.4158 2.00000 12 -23.4109 2.00000 13 -23.1093 2.00000 14 -23.1028 2.00000 15 -23.0499 2.00000 16 -23.0463 2.00000 17 -20.0402 2.00000 18 -20.0173 2.00000 19 -19.9524 2.00000 20 -19.9246 2.00000 21 -19.7962 2.00000 22 -19.7779 2.00000 23 -19.7475 2.00000 24 -19.7461 2.00000 25 -19.6778 2.00000 26 -19.6506 2.00000 27 -19.6337 2.00000 28 -19.6329 2.00000 29 -19.5790 2.00000 30 -19.5781 2.00000 31 -19.5569 2.00000 32 -19.5391 2.00000 33 -19.5297 2.00000 34 -19.5082 2.00000 35 -19.5045 2.00000 36 -19.4896 2.00000 37 -19.3174 2.00000 38 -19.2953 2.00000 39 -19.2492 2.00000 40 -19.2414 2.00000 41 -19.2334 2.00000 42 -19.2263 2.00000 43 -19.1988 2.00000 44 -19.1963 2.00000 45 -19.1891 2.00000 46 -19.1813 2.00000 47 -19.1244 2.00000 48 -19.1235 2.00000 49 -19.0879 2.00000 50 -19.0693 2.00000 51 -18.9453 2.00000 52 -18.9061 2.00000 53 -18.9052 2.00000 54 -18.8974 2.00000 55 -18.8688 2.00000 56 -18.8479 2.00000 57 -18.8459 2.00000 58 -18.8447 2.00000 59 -18.7942 2.00000 60 -18.7765 2.00000 61 -18.7399 2.00000 62 -18.7188 2.00000 63 -13.4431 2.00000 64 -13.4430 2.00000 65 -12.8868 2.00000 66 -12.8860 2.00000 67 -12.8446 2.00000 68 -12.8440 2.00000 69 -12.7435 2.00000 70 -12.7430 2.00000 71 -11.5289 2.00000 72 -11.5284 2.00000 73 -11.5207 2.00000 74 -11.5198 2.00000 75 -11.4890 2.00000 76 -11.4889 2.00000 77 -11.1704 2.00000 78 -11.1702 2.00000 79 -11.1461 2.00000 80 -11.1459 2.00000 81 -11.1337 2.00000 82 -11.1335 2.00000 83 -11.1192 2.00000 84 -11.1186 2.00000 85 -11.0894 2.00000 86 -11.0894 2.00000 87 -11.0620 2.00000 88 -11.0619 2.00000 89 -11.0380 2.00000 90 -11.0376 2.00000 91 -11.0336 2.00000 92 -11.0334 2.00000 93 -11.0228 2.00000 94 -11.0228 2.00000 95 -9.5075 2.00000 96 -9.3508 2.00000 97 -9.2910 2.00000 98 -9.1495 2.00000 99 -8.9800 2.00000 100 -8.8357 2.00000 101 -8.7602 2.00000 102 -8.6378 2.00000 103 -8.0929 2.00000 104 -7.9945 2.00000 105 -7.8386 2.00000 106 -7.7058 2.00000 107 -7.6906 2.00000 108 -7.6709 2.00000 109 -7.6580 2.00000 110 -7.6535 2.00000 111 -7.5629 2.00000 112 -7.5558 2.00000 113 -7.4811 2.00000 114 -7.4566 2.00000 115 -7.4474 2.00000 116 -7.4152 2.00000 117 -7.3770 2.00000 118 -7.3679 2.00000 119 -7.3385 2.00000 120 -7.3312 2.00000 121 -7.2347 2.00000 122 -7.1686 2.00000 123 -7.1641 2.00000 124 -7.0964 2.00000 125 -7.0228 2.00000 126 -6.9823 2.00000 127 -6.9705 2.00000 128 -6.9294 2.00000 129 -6.7522 2.00000 130 -6.7133 2.00000 131 -6.6735 2.00000 132 -6.6520 2.00000 133 -6.6203 2.00000 134 -6.5727 2.00000 135 -6.5680 2.00000 136 -6.5335 2.00000 137 -6.4233 2.00000 138 -6.3489 2.00000 139 -6.3217 2.00000 140 -6.2335 2.00000 141 -6.2276 2.00000 142 -6.1760 2.00000 143 -6.0910 2.00000 144 -6.0885 2.00000 145 -5.9326 2.00000 146 -5.9133 2.00000 147 -5.7280 2.00000 148 -5.7038 2.00000 149 -5.3634 2.00000 150 -5.3439 2.00000 151 -5.2126 2.00000 152 -5.1635 2.00000 153 -4.9331 2.00000 154 -4.9168 2.00000 155 -4.8414 2.00000 156 -4.8175 2.00000 157 -4.7602 2.00000 158 -4.7482 2.00000 159 -4.6418 2.00000 160 -4.6406 2.00000 161 -4.6012 2.00000 162 -4.5993 2.00000 163 -4.4584 2.00000 164 -4.4492 2.00000 165 -4.3425 2.00000 166 -4.3381 2.00000 167 -4.1607 2.00000 168 -4.1320 2.00000 169 -3.8573 2.00000 170 -3.7740 2.00000 171 -3.7278 2.00000 172 -3.7223 2.00000 173 -3.6567 2.00000 174 -3.6329 2.00000 175 -3.5652 2.00000 176 -3.5283 2.00000 177 -3.4652 2.00000 178 -3.4613 2.00000 179 -3.4240 2.00000 180 -3.3857 2.00000 181 -3.2799 2.00000 182 -3.2392 2.00000 183 -3.2339 2.00000 184 -3.2166 2.00000 185 -3.2058 2.00000 186 -3.1826 2.00000 187 -3.1731 2.00000 188 -3.1624 2.00000 189 -3.1430 2.00000 190 -3.0969 2.00000 191 -3.0787 2.00000 192 -3.0012 2.00000 193 -2.9935 2.00000 194 -2.9634 2.00000 195 -2.9280 2.00000 196 -2.8792 2.00000 197 -2.8719 2.00000 198 -2.8160 2.00000 199 -2.7849 2.00000 200 -2.7344 2.00000 201 -2.7248 2.00000 202 -2.7099 2.00000 203 -2.5613 2.00000 204 -2.5510 2.00000 205 -2.5354 2.00000 206 -2.5240 2.00000 207 -2.5132 2.00000 208 -2.5011 2.00000 209 -2.4055 2.00000 210 -2.3660 2.00000 211 -2.3222 2.00000 212 -2.3215 2.00000 213 -2.2781 2.00000 214 -2.2627 2.00000 215 -2.2224 2.00000 216 -2.2219 2.00000 217 -2.1524 2.00000 218 -2.1386 2.00000 219 -2.1265 2.00000 220 -2.0142 2.00000 221 -1.9628 2.00000 222 -1.9573 2.00000 223 -1.8943 2.00000 224 -1.7917 2.00000 225 -1.7864 2.00000 226 -1.7428 2.00000 227 -1.7396 2.00000 228 -1.7281 2.00000 229 -1.5987 2.00000 230 -1.5959 2.00000 231 -1.5479 2.00000 232 -1.5431 2.00000 233 -1.5267 2.00000 234 -1.4757 2.00000 235 -1.4195 2.00000 236 -1.4039 2.00000 237 -1.3549 2.00000 238 -1.2932 2.00000 239 -1.2848 2.00000 240 -1.2400 2.00000 241 -1.2387 2.00000 242 -1.2187 2.00000 243 -1.2031 2.00000 244 -1.1919 2.00000 245 -1.1634 2.00000 246 -1.1352 2.00000 247 -1.1131 2.00000 248 -1.1024 2.00000 249 -1.0775 2.00000 250 -1.0524 2.00000 251 -1.0368 2.00000 252 -1.0322 2.00000 253 -1.0017 2.00000 254 -0.9699 2.00000 255 -0.9535 2.00000 256 -0.9289 2.00000 257 -0.9269 2.00000 258 -0.9089 2.00000 259 -0.9066 2.00000 260 -0.8753 2.00000 261 -0.8736 2.00000 262 -0.8322 2.00000 263 -0.8178 2.00000 264 -0.8079 2.00000 265 -0.7954 2.00000 266 -0.7866 2.00000 267 -0.7750 2.00000 268 -0.7307 2.00000 269 -0.7141 2.00000 270 -0.7120 2.00000 271 -0.6711 2.00000 272 -0.6571 2.00000 273 -0.6486 2.00000 274 -0.6445 2.00000 275 -0.5686 2.00000 276 -0.5570 2.00000 277 -0.5517 2.00000 278 -0.4548 2.00000 279 -0.3812 2.00000 280 -0.3658 2.00000 281 4.9943 0.00000 282 5.1718 0.00000 283 6.1007 0.00000 284 6.1674 0.00000 285 6.4120 0.00000 286 6.5756 0.00000 287 6.6251 0.00000 288 6.7895 0.00000 289 6.9441 0.00000 290 7.0650 0.00000 291 7.1039 0.00000 292 7.1900 0.00000 293 7.2660 0.00000 294 7.2735 0.00000 295 7.3207 0.00000 296 7.3681 0.00000 297 7.3869 0.00000 298 7.4823 0.00000 299 7.5624 0.00000 300 7.5647 0.00000 301 7.6174 0.00000 302 7.6544 0.00000 303 7.7105 0.00000 304 7.7473 0.00000 305 7.7729 0.00000 306 7.8110 0.00000 307 7.8857 0.00000 308 7.9069 0.00000 309 7.9072 0.00000 310 7.9318 0.00000 311 7.9811 0.00000 312 7.9908 0.00000 313 8.0210 0.00000 314 8.0391 0.00000 315 8.0865 0.00000 316 8.1068 0.00000 317 8.1343 0.00000 318 8.1720 0.00000 319 8.2187 0.00000 320 8.2531 0.00000 321 8.2916 0.00000 322 8.2927 0.00000 323 8.3400 0.00000 324 8.3929 0.00000 325 8.4313 0.00000 326 8.4466 0.00000 327 8.4640 0.00000 328 8.4732 0.00000 329 8.5242 0.00000 330 8.5373 0.00000 331 8.5894 0.00000 332 8.6197 0.00000 333 8.6550 0.00000 334 8.7314 0.00000 335 8.7364 0.00000 336 8.8123 0.00000 337 8.8161 0.00000 338 8.8414 0.00000 339 8.8803 0.00000 340 8.9449 0.00000 341 8.9561 0.00000 342 8.9631 0.00000 343 8.9695 0.00000 344 9.0094 0.00000 345 9.0361 0.00000 346 9.0479 0.00000 347 9.1365 0.00000 348 9.1660 0.00000 349 9.2022 0.00000 350 9.2115 0.00000 351 9.2315 0.00000 352 9.2865 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0164 2.00000 2 -28.0164 2.00000 3 -27.6298 2.00000 4 -27.6297 2.00000 5 -27.5425 2.00000 6 -27.5425 2.00000 7 -27.5360 2.00000 8 -27.5359 2.00000 9 -23.4839 2.00000 10 -23.4775 2.00000 11 -23.4167 2.00000 12 -23.4101 2.00000 13 -23.1098 2.00000 14 -23.1023 2.00000 15 -23.0494 2.00000 16 -23.0469 2.00000 17 -20.0410 2.00000 18 -20.0164 2.00000 19 -19.9526 2.00000 20 -19.9243 2.00000 21 -19.7945 2.00000 22 -19.7779 2.00000 23 -19.7490 2.00000 24 -19.7464 2.00000 25 -19.6781 2.00000 26 -19.6483 2.00000 27 -19.6356 2.00000 28 -19.6345 2.00000 29 -19.5798 2.00000 30 -19.5767 2.00000 31 -19.5607 2.00000 32 -19.5399 2.00000 33 -19.5226 2.00000 34 -19.5104 2.00000 35 -19.5065 2.00000 36 -19.4884 2.00000 37 -19.3134 2.00000 38 -19.2976 2.00000 39 -19.2551 2.00000 40 -19.2363 2.00000 41 -19.2356 2.00000 42 -19.2275 2.00000 43 -19.2015 2.00000 44 -19.1949 2.00000 45 -19.1853 2.00000 46 -19.1833 2.00000 47 -19.1286 2.00000 48 -19.1157 2.00000 49 -19.0839 2.00000 50 -19.0755 2.00000 51 -18.9454 2.00000 52 -18.9065 2.00000 53 -18.9044 2.00000 54 -18.8983 2.00000 55 -18.8694 2.00000 56 -18.8469 2.00000 57 -18.8454 2.00000 58 -18.8452 2.00000 59 -18.7942 2.00000 60 -18.7765 2.00000 61 -18.7402 2.00000 62 -18.7188 2.00000 63 -13.4439 2.00000 64 -13.4423 2.00000 65 -12.8894 2.00000 66 -12.8835 2.00000 67 -12.8456 2.00000 68 -12.8427 2.00000 69 -12.7450 2.00000 70 -12.7416 2.00000 71 -11.5293 2.00000 72 -11.5282 2.00000 73 -11.5205 2.00000 74 -11.5200 2.00000 75 -11.4891 2.00000 76 -11.4888 2.00000 77 -11.1725 2.00000 78 -11.1673 2.00000 79 -11.1449 2.00000 80 -11.1429 2.00000 81 -11.1402 2.00000 82 -11.1345 2.00000 83 -11.1185 2.00000 84 -11.1164 2.00000 85 -11.0907 2.00000 86 -11.0894 2.00000 87 -11.0645 2.00000 88 -11.0595 2.00000 89 -11.0401 2.00000 90 -11.0348 2.00000 91 -11.0345 2.00000 92 -11.0328 2.00000 93 -11.0238 2.00000 94 -11.0220 2.00000 95 -9.5133 2.00000 96 -9.3315 2.00000 97 -9.2938 2.00000 98 -9.1405 2.00000 99 -8.9971 2.00000 100 -8.8263 2.00000 101 -8.8166 2.00000 102 -8.5865 2.00000 103 -8.0991 2.00000 104 -7.9820 2.00000 105 -7.8437 2.00000 106 -7.7364 2.00000 107 -7.6874 2.00000 108 -7.6682 2.00000 109 -7.6579 2.00000 110 -7.6396 2.00000 111 -7.6162 2.00000 112 -7.4863 2.00000 113 -7.4795 2.00000 114 -7.4483 2.00000 115 -7.4370 2.00000 116 -7.4090 2.00000 117 -7.4087 2.00000 118 -7.3624 2.00000 119 -7.3297 2.00000 120 -7.3176 2.00000 121 -7.2330 2.00000 122 -7.1996 2.00000 123 -7.1971 2.00000 124 -7.0953 2.00000 125 -7.0293 2.00000 126 -6.9716 2.00000 127 -6.9416 2.00000 128 -6.8898 2.00000 129 -6.8301 2.00000 130 -6.7403 2.00000 131 -6.6410 2.00000 132 -6.6370 2.00000 133 -6.6212 2.00000 134 -6.5675 2.00000 135 -6.5498 2.00000 136 -6.5393 2.00000 137 -6.4088 2.00000 138 -6.3809 2.00000 139 -6.3189 2.00000 140 -6.2318 2.00000 141 -6.2245 2.00000 142 -6.1706 2.00000 143 -6.1001 2.00000 144 -6.0826 2.00000 145 -5.9429 2.00000 146 -5.9016 2.00000 147 -5.7187 2.00000 148 -5.7125 2.00000 149 -5.3938 2.00000 150 -5.2972 2.00000 151 -5.2339 2.00000 152 -5.1608 2.00000 153 -4.9636 2.00000 154 -4.9036 2.00000 155 -4.8153 2.00000 156 -4.8120 2.00000 157 -4.7726 2.00000 158 -4.6988 2.00000 159 -4.6841 2.00000 160 -4.6194 2.00000 161 -4.6164 2.00000 162 -4.5914 2.00000 163 -4.5283 2.00000 164 -4.3884 2.00000 165 -4.3549 2.00000 166 -4.3445 2.00000 167 -4.1659 2.00000 168 -4.1267 2.00000 169 -3.8727 2.00000 170 -3.7513 2.00000 171 -3.7463 2.00000 172 -3.7151 2.00000 173 -3.6617 2.00000 174 -3.6488 2.00000 175 -3.5326 2.00000 176 -3.5158 2.00000 177 -3.4925 2.00000 178 -3.4408 2.00000 179 -3.4150 2.00000 180 -3.4034 2.00000 181 -3.2958 2.00000 182 -3.2664 2.00000 183 -3.2426 2.00000 184 -3.2171 2.00000 185 -3.1929 2.00000 186 -3.1788 2.00000 187 -3.1669 2.00000 188 -3.1570 2.00000 189 -3.1080 2.00000 190 -3.0973 2.00000 191 -3.0881 2.00000 192 -3.0287 2.00000 193 -3.0085 2.00000 194 -2.9509 2.00000 195 -2.9074 2.00000 196 -2.8765 2.00000 197 -2.8482 2.00000 198 -2.8012 2.00000 199 -2.7924 2.00000 200 -2.7459 2.00000 201 -2.7228 2.00000 202 -2.6933 2.00000 203 -2.5783 2.00000 204 -2.5595 2.00000 205 -2.5428 2.00000 206 -2.5274 2.00000 207 -2.5060 2.00000 208 -2.4829 2.00000 209 -2.4173 2.00000 210 -2.3661 2.00000 211 -2.3391 2.00000 212 -2.2937 2.00000 213 -2.2857 2.00000 214 -2.2700 2.00000 215 -2.2153 2.00000 216 -2.2125 2.00000 217 -2.1940 2.00000 218 -2.1169 2.00000 219 -2.0689 2.00000 220 -2.0412 2.00000 221 -1.9672 2.00000 222 -1.9508 2.00000 223 -1.9085 2.00000 224 -1.8033 2.00000 225 -1.7842 2.00000 226 -1.7728 2.00000 227 -1.7410 2.00000 228 -1.7158 2.00000 229 -1.6035 2.00000 230 -1.5806 2.00000 231 -1.5525 2.00000 232 -1.5327 2.00000 233 -1.5324 2.00000 234 -1.4683 2.00000 235 -1.4148 2.00000 236 -1.3988 2.00000 237 -1.3717 2.00000 238 -1.2904 2.00000 239 -1.2734 2.00000 240 -1.2721 2.00000 241 -1.2503 2.00000 242 -1.2151 2.00000 243 -1.2015 2.00000 244 -1.1972 2.00000 245 -1.1553 2.00000 246 -1.1491 2.00000 247 -1.1007 2.00000 248 -1.0988 2.00000 249 -1.0758 2.00000 250 -1.0613 2.00000 251 -1.0339 2.00000 252 -1.0146 2.00000 253 -0.9812 2.00000 254 -0.9800 2.00000 255 -0.9342 2.00000 256 -0.9297 2.00000 257 -0.9231 2.00000 258 -0.9103 2.00000 259 -0.9077 2.00000 260 -0.9069 2.00000 261 -0.8725 2.00000 262 -0.8436 2.00000 263 -0.8291 2.00000 264 -0.8095 2.00000 265 -0.8053 2.00000 266 -0.7735 2.00000 267 -0.7662 2.00000 268 -0.7263 2.00000 269 -0.6929 2.00000 270 -0.6928 2.00000 271 -0.6897 2.00000 272 -0.6616 2.00000 273 -0.6555 2.00000 274 -0.6436 2.00000 275 -0.5775 2.00000 276 -0.5549 2.00000 277 -0.5502 2.00000 278 -0.4743 2.00000 279 -0.3768 2.00000 280 -0.3517 2.00000 281 5.1745 0.00000 282 5.3894 0.00000 283 5.4398 0.00000 284 5.9738 0.00000 285 6.5153 0.00000 286 6.6601 0.00000 287 6.8576 0.00000 288 6.9242 0.00000 289 6.9630 0.00000 290 7.1284 0.00000 291 7.1333 0.00000 292 7.1411 0.00000 293 7.2384 0.00000 294 7.3423 0.00000 295 7.3526 0.00000 296 7.3852 0.00000 297 7.4048 0.00000 298 7.4558 0.00000 299 7.4781 0.00000 300 7.5480 0.00000 301 7.5551 0.00000 302 7.7197 0.00000 303 7.7542 0.00000 304 7.7581 0.00000 305 7.7681 0.00000 306 7.8005 0.00000 307 7.8385 0.00000 308 7.8987 0.00000 309 7.9422 0.00000 310 7.9447 0.00000 311 7.9487 0.00000 312 7.9566 0.00000 313 8.0441 0.00000 314 8.0474 0.00000 315 8.0539 0.00000 316 8.1135 0.00000 317 8.1387 0.00000 318 8.1393 0.00000 319 8.1725 0.00000 320 8.2394 0.00000 321 8.2454 0.00000 322 8.2458 0.00000 323 8.4108 0.00000 324 8.4367 0.00000 325 8.4388 0.00000 326 8.4405 0.00000 327 8.4693 0.00000 328 8.4740 0.00000 329 8.5484 0.00000 330 8.5757 0.00000 331 8.6219 0.00000 332 8.6799 0.00000 333 8.6870 0.00000 334 8.7635 0.00000 335 8.7651 0.00000 336 8.7848 0.00000 337 8.8022 0.00000 338 8.8109 0.00000 339 8.8192 0.00000 340 8.8496 0.00000 341 8.8790 0.00000 342 8.9023 0.00000 343 8.9175 0.00000 344 9.0465 0.00000 345 9.0489 0.00000 346 9.0559 0.00000 347 9.0640 0.00000 348 9.0874 0.00000 349 9.1138 0.00000 350 9.2287 0.00000 351 9.2305 0.00000 352 9.2541 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0164 2.00000 2 -28.0164 2.00000 3 -27.6298 2.00000 4 -27.6297 2.00000 5 -27.5425 2.00000 6 -27.5425 2.00000 7 -27.5361 2.00000 8 -27.5360 2.00000 9 -23.4851 2.00000 10 -23.4756 2.00000 11 -23.4148 2.00000 12 -23.4116 2.00000 13 -23.1090 2.00000 14 -23.1036 2.00000 15 -23.0506 2.00000 16 -23.0458 2.00000 17 -20.0471 2.00000 18 -20.0241 2.00000 19 -19.9466 2.00000 20 -19.9166 2.00000 21 -19.7932 2.00000 22 -19.7843 2.00000 23 -19.7451 2.00000 24 -19.7421 2.00000 25 -19.6733 2.00000 26 -19.6550 2.00000 27 -19.6338 2.00000 28 -19.6306 2.00000 29 -19.5796 2.00000 30 -19.5764 2.00000 31 -19.5610 2.00000 32 -19.5466 2.00000 33 -19.5337 2.00000 34 -19.5111 2.00000 35 -19.5033 2.00000 36 -19.4734 2.00000 37 -19.3173 2.00000 38 -19.2920 2.00000 39 -19.2458 2.00000 40 -19.2444 2.00000 41 -19.2321 2.00000 42 -19.2247 2.00000 43 -19.1984 2.00000 44 -19.1970 2.00000 45 -19.1936 2.00000 46 -19.1691 2.00000 47 -19.1243 2.00000 48 -19.1202 2.00000 49 -19.1020 2.00000 50 -19.0689 2.00000 51 -18.9449 2.00000 52 -18.9075 2.00000 53 -18.9066 2.00000 54 -18.8995 2.00000 55 -18.8684 2.00000 56 -18.8484 2.00000 57 -18.8475 2.00000 58 -18.8473 2.00000 59 -18.7936 2.00000 60 -18.7757 2.00000 61 -18.7396 2.00000 62 -18.7186 2.00000 63 -13.4464 2.00000 64 -13.4459 2.00000 65 -12.8912 2.00000 66 -12.8855 2.00000 67 -12.8362 2.00000 68 -12.8350 2.00000 69 -12.7452 2.00000 70 -12.7409 2.00000 71 -11.5296 2.00000 72 -11.5290 2.00000 73 -11.5215 2.00000 74 -11.5196 2.00000 75 -11.4918 2.00000 76 -11.4912 2.00000 77 -11.1735 2.00000 78 -11.1679 2.00000 79 -11.1458 2.00000 80 -11.1423 2.00000 81 -11.1394 2.00000 82 -11.1350 2.00000 83 -11.1190 2.00000 84 -11.1177 2.00000 85 -11.0910 2.00000 86 -11.0884 2.00000 87 -11.0645 2.00000 88 -11.0597 2.00000 89 -11.0385 2.00000 90 -11.0357 2.00000 91 -11.0351 2.00000 92 -11.0333 2.00000 93 -11.0241 2.00000 94 -11.0217 2.00000 95 -9.4820 2.00000 96 -9.2902 2.00000 97 -9.2652 2.00000 98 -9.0845 2.00000 99 -9.0503 2.00000 100 -8.8482 2.00000 101 -8.8454 2.00000 102 -8.6898 2.00000 103 -8.0714 2.00000 104 -8.0041 2.00000 105 -7.8950 2.00000 106 -7.7121 2.00000 107 -7.7059 2.00000 108 -7.6684 2.00000 109 -7.6675 2.00000 110 -7.6399 2.00000 111 -7.6020 2.00000 112 -7.5136 2.00000 113 -7.4865 2.00000 114 -7.4716 2.00000 115 -7.4360 2.00000 116 -7.4305 2.00000 117 -7.3922 2.00000 118 -7.3304 2.00000 119 -7.3260 2.00000 120 -7.3021 2.00000 121 -7.2750 2.00000 122 -7.2040 2.00000 123 -7.1279 2.00000 124 -7.0840 2.00000 125 -7.0317 2.00000 126 -6.9282 2.00000 127 -6.9203 2.00000 128 -6.9086 2.00000 129 -6.7441 2.00000 130 -6.7362 2.00000 131 -6.6584 2.00000 132 -6.6543 2.00000 133 -6.6046 2.00000 134 -6.6013 2.00000 135 -6.5620 2.00000 136 -6.5118 2.00000 137 -6.4137 2.00000 138 -6.3374 2.00000 139 -6.2739 2.00000 140 -6.2638 2.00000 141 -6.2616 2.00000 142 -6.1592 2.00000 143 -6.1314 2.00000 144 -6.1138 2.00000 145 -5.9336 2.00000 146 -5.9136 2.00000 147 -5.7360 2.00000 148 -5.6906 2.00000 149 -5.3774 2.00000 150 -5.3087 2.00000 151 -5.1677 2.00000 152 -5.1472 2.00000 153 -4.9983 2.00000 154 -4.8960 2.00000 155 -4.8646 2.00000 156 -4.8136 2.00000 157 -4.7954 2.00000 158 -4.6988 2.00000 159 -4.6860 2.00000 160 -4.6352 2.00000 161 -4.6165 2.00000 162 -4.6012 2.00000 163 -4.4886 2.00000 164 -4.3834 2.00000 165 -4.3213 2.00000 166 -4.2816 2.00000 167 -4.2418 2.00000 168 -4.2134 2.00000 169 -3.8277 2.00000 170 -3.8275 2.00000 171 -3.7828 2.00000 172 -3.6868 2.00000 173 -3.6216 2.00000 174 -3.5953 2.00000 175 -3.5275 2.00000 176 -3.4814 2.00000 177 -3.3879 2.00000 178 -3.3766 2.00000 179 -3.3632 2.00000 180 -3.2975 2.00000 181 -3.2799 2.00000 182 -3.2798 2.00000 183 -3.2157 2.00000 184 -3.2045 2.00000 185 -3.2040 2.00000 186 -3.1864 2.00000 187 -3.1543 2.00000 188 -3.1505 2.00000 189 -3.1400 2.00000 190 -3.1321 2.00000 191 -3.0707 2.00000 192 -3.0564 2.00000 193 -3.0383 2.00000 194 -2.9824 2.00000 195 -2.9302 2.00000 196 -2.9214 2.00000 197 -2.8858 2.00000 198 -2.8665 2.00000 199 -2.8114 2.00000 200 -2.7602 2.00000 201 -2.7514 2.00000 202 -2.6710 2.00000 203 -2.6150 2.00000 204 -2.5983 2.00000 205 -2.5965 2.00000 206 -2.5906 2.00000 207 -2.5227 2.00000 208 -2.5088 2.00000 209 -2.3886 2.00000 210 -2.3763 2.00000 211 -2.3409 2.00000 212 -2.3340 2.00000 213 -2.2489 2.00000 214 -2.2485 2.00000 215 -2.2154 2.00000 216 -2.1913 2.00000 217 -2.1591 2.00000 218 -2.0535 2.00000 219 -2.0070 2.00000 220 -2.0047 2.00000 221 -1.9559 2.00000 222 -1.9513 2.00000 223 -1.8646 2.00000 224 -1.7882 2.00000 225 -1.7639 2.00000 226 -1.7592 2.00000 227 -1.7544 2.00000 228 -1.7537 2.00000 229 -1.5725 2.00000 230 -1.5680 2.00000 231 -1.5499 2.00000 232 -1.5487 2.00000 233 -1.5255 2.00000 234 -1.4927 2.00000 235 -1.4369 2.00000 236 -1.4126 2.00000 237 -1.3590 2.00000 238 -1.3154 2.00000 239 -1.2869 2.00000 240 -1.2474 2.00000 241 -1.2186 2.00000 242 -1.2116 2.00000 243 -1.2052 2.00000 244 -1.2026 2.00000 245 -1.1671 2.00000 246 -1.1409 2.00000 247 -1.1031 2.00000 248 -1.0866 2.00000 249 -1.0765 2.00000 250 -1.0517 2.00000 251 -1.0158 2.00000 252 -1.0156 2.00000 253 -0.9940 2.00000 254 -0.9522 2.00000 255 -0.9441 2.00000 256 -0.9418 2.00000 257 -0.9261 2.00000 258 -0.9258 2.00000 259 -0.9074 2.00000 260 -0.9010 2.00000 261 -0.8688 2.00000 262 -0.8591 2.00000 263 -0.8578 2.00000 264 -0.8346 2.00000 265 -0.8231 2.00000 266 -0.7951 2.00000 267 -0.7614 2.00000 268 -0.7404 2.00000 269 -0.7352 2.00000 270 -0.7320 2.00000 271 -0.7220 2.00000 272 -0.6575 2.00000 273 -0.6403 2.00000 274 -0.6377 2.00000 275 -0.5675 2.00000 276 -0.5474 2.00000 277 -0.5380 2.00000 278 -0.5084 2.00000 279 -0.3748 2.00000 280 -0.3436 2.00000 281 5.2018 0.00000 282 5.4664 0.00000 283 6.2147 0.00000 284 6.2163 0.00000 285 6.3521 0.00000 286 6.4124 0.00000 287 6.5494 0.00000 288 6.7567 0.00000 289 6.7919 0.00000 290 6.8772 0.00000 291 7.0259 0.00000 292 7.0734 0.00000 293 7.1313 0.00000 294 7.1369 0.00000 295 7.2454 0.00000 296 7.2999 0.00000 297 7.3330 0.00000 298 7.3643 0.00000 299 7.3972 0.00000 300 7.6037 0.00000 301 7.6114 0.00000 302 7.6260 0.00000 303 7.7406 0.00000 304 7.7633 0.00000 305 7.7878 0.00000 306 7.8502 0.00000 307 7.8739 0.00000 308 7.9374 0.00000 309 7.9650 0.00000 310 8.0287 0.00000 311 8.0411 0.00000 312 8.0411 0.00000 313 8.0754 0.00000 314 8.0924 0.00000 315 8.1124 0.00000 316 8.1487 0.00000 317 8.2244 0.00000 318 8.2337 0.00000 319 8.2538 0.00000 320 8.2807 0.00000 321 8.3223 0.00000 322 8.3701 0.00000 323 8.3761 0.00000 324 8.3813 0.00000 325 8.5071 0.00000 326 8.5204 0.00000 327 8.5322 0.00000 328 8.5412 0.00000 329 8.5456 0.00000 330 8.5768 0.00000 331 8.6061 0.00000 332 8.7510 0.00000 333 8.7595 0.00000 334 8.7639 0.00000 335 8.7692 0.00000 336 8.7852 0.00000 337 8.8140 0.00000 338 8.8744 0.00000 339 8.8784 0.00000 340 8.9238 0.00000 341 8.9326 0.00000 342 8.9427 0.00000 343 8.9841 0.00000 344 9.0156 0.00000 345 9.0586 0.00000 346 9.0896 0.00000 347 9.1158 0.00000 348 9.1372 0.00000 349 9.1425 0.00000 350 9.1520 0.00000 351 9.2375 0.00000 352 9.2698 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0164 2.00000 2 -28.0164 2.00000 3 -27.6298 2.00000 4 -27.6297 2.00000 5 -27.5425 2.00000 6 -27.5425 2.00000 7 -27.5360 2.00000 8 -27.5360 2.00000 9 -23.4844 2.00000 10 -23.4764 2.00000 11 -23.4158 2.00000 12 -23.4108 2.00000 13 -23.1096 2.00000 14 -23.1031 2.00000 15 -23.0500 2.00000 16 -23.0464 2.00000 17 -20.0469 2.00000 18 -20.0245 2.00000 19 -19.9465 2.00000 20 -19.9173 2.00000 21 -19.7914 2.00000 22 -19.7836 2.00000 23 -19.7455 2.00000 24 -19.7445 2.00000 25 -19.6718 2.00000 26 -19.6559 2.00000 27 -19.6335 2.00000 28 -19.6319 2.00000 29 -19.5785 2.00000 30 -19.5782 2.00000 31 -19.5642 2.00000 32 -19.5431 2.00000 33 -19.5335 2.00000 34 -19.5080 2.00000 35 -19.5073 2.00000 36 -19.4729 2.00000 37 -19.3138 2.00000 38 -19.2950 2.00000 39 -19.2491 2.00000 40 -19.2410 2.00000 41 -19.2329 2.00000 42 -19.2261 2.00000 43 -19.2006 2.00000 44 -19.1960 2.00000 45 -19.1912 2.00000 46 -19.1716 2.00000 47 -19.1244 2.00000 48 -19.1185 2.00000 49 -19.0956 2.00000 50 -19.0741 2.00000 51 -18.9462 2.00000 52 -18.9077 2.00000 53 -18.9058 2.00000 54 -18.8998 2.00000 55 -18.8689 2.00000 56 -18.8481 2.00000 57 -18.8478 2.00000 58 -18.8464 2.00000 59 -18.7937 2.00000 60 -18.7759 2.00000 61 -18.7397 2.00000 62 -18.7188 2.00000 63 -13.4463 2.00000 64 -13.4459 2.00000 65 -12.8886 2.00000 66 -12.8883 2.00000 67 -12.8359 2.00000 68 -12.8352 2.00000 69 -12.7430 2.00000 70 -12.7428 2.00000 71 -11.5297 2.00000 72 -11.5293 2.00000 73 -11.5209 2.00000 74 -11.5201 2.00000 75 -11.4916 2.00000 76 -11.4913 2.00000 77 -11.1711 2.00000 78 -11.1710 2.00000 79 -11.1461 2.00000 80 -11.1458 2.00000 81 -11.1339 2.00000 82 -11.1337 2.00000 83 -11.1204 2.00000 84 -11.1198 2.00000 85 -11.0893 2.00000 86 -11.0893 2.00000 87 -11.0621 2.00000 88 -11.0620 2.00000 89 -11.0373 2.00000 90 -11.0370 2.00000 91 -11.0345 2.00000 92 -11.0344 2.00000 93 -11.0229 2.00000 94 -11.0227 2.00000 95 -9.4817 2.00000 96 -9.2901 2.00000 97 -9.2641 2.00000 98 -9.0877 2.00000 99 -9.0414 2.00000 100 -8.8592 2.00000 101 -8.8455 2.00000 102 -8.6859 2.00000 103 -8.0676 2.00000 104 -8.0081 2.00000 105 -7.8928 2.00000 106 -7.7194 2.00000 107 -7.7148 2.00000 108 -7.6653 2.00000 109 -7.6510 2.00000 110 -7.6356 2.00000 111 -7.5776 2.00000 112 -7.5719 2.00000 113 -7.5101 2.00000 114 -7.4535 2.00000 115 -7.4365 2.00000 116 -7.3845 2.00000 117 -7.3768 2.00000 118 -7.3613 2.00000 119 -7.3184 2.00000 120 -7.3015 2.00000 121 -7.2639 2.00000 122 -7.2046 2.00000 123 -7.1395 2.00000 124 -7.0741 2.00000 125 -7.0626 2.00000 126 -6.9194 2.00000 127 -6.9070 2.00000 128 -6.8933 2.00000 129 -6.7780 2.00000 130 -6.7329 2.00000 131 -6.6818 2.00000 132 -6.6720 2.00000 133 -6.5968 2.00000 134 -6.5728 2.00000 135 -6.5512 2.00000 136 -6.5313 2.00000 137 -6.3953 2.00000 138 -6.3042 2.00000 139 -6.2993 2.00000 140 -6.2702 2.00000 141 -6.2575 2.00000 142 -6.1506 2.00000 143 -6.1481 2.00000 144 -6.1134 2.00000 145 -5.9289 2.00000 146 -5.9170 2.00000 147 -5.7223 2.00000 148 -5.7055 2.00000 149 -5.3531 2.00000 150 -5.3181 2.00000 151 -5.1757 2.00000 152 -5.1658 2.00000 153 -4.9555 2.00000 154 -4.9523 2.00000 155 -4.8249 2.00000 156 -4.8035 2.00000 157 -4.7761 2.00000 158 -4.7487 2.00000 159 -4.6602 2.00000 160 -4.6344 2.00000 161 -4.6265 2.00000 162 -4.6061 2.00000 163 -4.4480 2.00000 164 -4.4378 2.00000 165 -4.3196 2.00000 166 -4.2888 2.00000 167 -4.2477 2.00000 168 -4.2067 2.00000 169 -3.8331 2.00000 170 -3.8299 2.00000 171 -3.7795 2.00000 172 -3.6756 2.00000 173 -3.6130 2.00000 174 -3.6071 2.00000 175 -3.5334 2.00000 176 -3.4690 2.00000 177 -3.3831 2.00000 178 -3.3670 2.00000 179 -3.3526 2.00000 180 -3.3266 2.00000 181 -3.3015 2.00000 182 -3.2621 2.00000 183 -3.2317 2.00000 184 -3.2241 2.00000 185 -3.1972 2.00000 186 -3.1751 2.00000 187 -3.1694 2.00000 188 -3.1334 2.00000 189 -3.1232 2.00000 190 -3.1107 2.00000 191 -3.0781 2.00000 192 -3.0592 2.00000 193 -3.0337 2.00000 194 -2.9764 2.00000 195 -2.9296 2.00000 196 -2.9047 2.00000 197 -2.8726 2.00000 198 -2.8634 2.00000 199 -2.7788 2.00000 200 -2.7728 2.00000 201 -2.7473 2.00000 202 -2.7407 2.00000 203 -2.6190 2.00000 204 -2.6158 2.00000 205 -2.5936 2.00000 206 -2.5739 2.00000 207 -2.5228 2.00000 208 -2.5111 2.00000 209 -2.3798 2.00000 210 -2.3476 2.00000 211 -2.3384 2.00000 212 -2.3367 2.00000 213 -2.2635 2.00000 214 -2.2567 2.00000 215 -2.1971 2.00000 216 -2.1920 2.00000 217 -2.1718 2.00000 218 -2.0697 2.00000 219 -2.0319 2.00000 220 -1.9734 2.00000 221 -1.9648 2.00000 222 -1.9427 2.00000 223 -1.8712 2.00000 224 -1.7816 2.00000 225 -1.7760 2.00000 226 -1.7718 2.00000 227 -1.7642 2.00000 228 -1.7476 2.00000 229 -1.5793 2.00000 230 -1.5616 2.00000 231 -1.5542 2.00000 232 -1.5438 2.00000 233 -1.5000 2.00000 234 -1.4862 2.00000 235 -1.4412 2.00000 236 -1.4071 2.00000 237 -1.3637 2.00000 238 -1.3249 2.00000 239 -1.2842 2.00000 240 -1.2420 2.00000 241 -1.2207 2.00000 242 -1.2135 2.00000 243 -1.2065 2.00000 244 -1.2005 2.00000 245 -1.1565 2.00000 246 -1.1450 2.00000 247 -1.1216 2.00000 248 -1.0792 2.00000 249 -1.0772 2.00000 250 -1.0475 2.00000 251 -1.0231 2.00000 252 -1.0079 2.00000 253 -1.0024 2.00000 254 -0.9761 2.00000 255 -0.9495 2.00000 256 -0.9403 2.00000 257 -0.9278 2.00000 258 -0.9164 2.00000 259 -0.9092 2.00000 260 -0.8982 2.00000 261 -0.8564 2.00000 262 -0.8545 2.00000 263 -0.8357 2.00000 264 -0.8206 2.00000 265 -0.8065 2.00000 266 -0.7966 2.00000 267 -0.7798 2.00000 268 -0.7357 2.00000 269 -0.7341 2.00000 270 -0.7323 2.00000 271 -0.7185 2.00000 272 -0.6683 2.00000 273 -0.6510 2.00000 274 -0.6413 2.00000 275 -0.5751 2.00000 276 -0.5702 2.00000 277 -0.5562 2.00000 278 -0.4514 2.00000 279 -0.3771 2.00000 280 -0.3641 2.00000 281 5.3722 0.00000 282 5.6923 0.00000 283 5.7874 0.00000 284 5.8704 0.00000 285 6.4092 0.00000 286 6.4662 0.00000 287 6.5941 0.00000 288 6.7233 0.00000 289 6.7552 0.00000 290 6.9062 0.00000 291 7.1013 0.00000 292 7.1113 0.00000 293 7.1418 0.00000 294 7.2651 0.00000 295 7.2723 0.00000 296 7.3795 0.00000 297 7.3822 0.00000 298 7.4677 0.00000 299 7.5015 0.00000 300 7.5189 0.00000 301 7.5874 0.00000 302 7.6566 0.00000 303 7.6673 0.00000 304 7.8019 0.00000 305 7.8342 0.00000 306 7.8486 0.00000 307 7.8750 0.00000 308 7.9071 0.00000 309 7.9190 0.00000 310 7.9556 0.00000 311 8.0183 0.00000 312 8.0194 0.00000 313 8.0633 0.00000 314 8.1166 0.00000 315 8.1183 0.00000 316 8.1523 0.00000 317 8.1884 0.00000 318 8.1936 0.00000 319 8.2515 0.00000 320 8.2688 0.00000 321 8.3606 0.00000 322 8.3672 0.00000 323 8.3985 0.00000 324 8.4014 0.00000 325 8.4563 0.00000 326 8.4581 0.00000 327 8.5139 0.00000 328 8.5162 0.00000 329 8.5480 0.00000 330 8.5756 0.00000 331 8.6284 0.00000 332 8.6455 0.00000 333 8.6995 0.00000 334 8.7063 0.00000 335 8.7585 0.00000 336 8.7846 0.00000 337 8.8086 0.00000 338 8.8355 0.00000 339 8.8473 0.00000 340 8.9412 0.00000 341 8.9516 0.00000 342 9.0080 0.00000 343 9.0310 0.00000 344 9.0416 0.00000 345 9.0878 0.00000 346 9.1046 0.00000 347 9.1493 0.00000 348 9.1577 0.00000 349 9.1660 0.00000 350 9.1790 0.00000 351 9.2054 0.00000 352 9.2834 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0164 2.00000 2 -28.0164 2.00000 3 -27.6298 2.00000 4 -27.6297 2.00000 5 -27.5425 2.00000 6 -27.5425 2.00000 7 -27.5361 2.00000 8 -27.5360 2.00000 9 -23.4836 2.00000 10 -23.4772 2.00000 11 -23.4167 2.00000 12 -23.4100 2.00000 13 -23.1101 2.00000 14 -23.1025 2.00000 15 -23.0495 2.00000 16 -23.0470 2.00000 17 -20.0478 2.00000 18 -20.0235 2.00000 19 -19.9468 2.00000 20 -19.9167 2.00000 21 -19.7897 2.00000 22 -19.7840 2.00000 23 -19.7475 2.00000 24 -19.7448 2.00000 25 -19.6700 2.00000 26 -19.6570 2.00000 27 -19.6333 2.00000 28 -19.6328 2.00000 29 -19.5799 2.00000 30 -19.5767 2.00000 31 -19.5657 2.00000 32 -19.5405 2.00000 33 -19.5341 2.00000 34 -19.5094 2.00000 35 -19.5075 2.00000 36 -19.4722 2.00000 37 -19.3096 2.00000 38 -19.2973 2.00000 39 -19.2550 2.00000 40 -19.2356 2.00000 41 -19.2348 2.00000 42 -19.2269 2.00000 43 -19.2033 2.00000 44 -19.1930 2.00000 45 -19.1892 2.00000 46 -19.1751 2.00000 47 -19.1275 2.00000 48 -19.1103 2.00000 49 -19.0929 2.00000 50 -19.0792 2.00000 51 -18.9454 2.00000 52 -18.9075 2.00000 53 -18.9072 2.00000 54 -18.9003 2.00000 55 -18.8696 2.00000 56 -18.8481 2.00000 57 -18.8469 2.00000 58 -18.8460 2.00000 59 -18.7936 2.00000 60 -18.7760 2.00000 61 -18.7399 2.00000 62 -18.7188 2.00000 63 -13.4468 2.00000 64 -13.4455 2.00000 65 -12.8908 2.00000 66 -12.8860 2.00000 67 -12.8370 2.00000 68 -12.8338 2.00000 69 -12.7451 2.00000 70 -12.7406 2.00000 71 -11.5297 2.00000 72 -11.5294 2.00000 73 -11.5223 2.00000 74 -11.5188 2.00000 75 -11.4916 2.00000 76 -11.4914 2.00000 77 -11.1733 2.00000 78 -11.1681 2.00000 79 -11.1454 2.00000 80 -11.1428 2.00000 81 -11.1403 2.00000 82 -11.1344 2.00000 83 -11.1201 2.00000 84 -11.1171 2.00000 85 -11.0906 2.00000 86 -11.0893 2.00000 87 -11.0648 2.00000 88 -11.0592 2.00000 89 -11.0388 2.00000 90 -11.0358 2.00000 91 -11.0353 2.00000 92 -11.0330 2.00000 93 -11.0241 2.00000 94 -11.0214 2.00000 95 -9.4812 2.00000 96 -9.2895 2.00000 97 -9.2622 2.00000 98 -9.0912 2.00000 99 -9.0345 2.00000 100 -8.8607 2.00000 101 -8.8547 2.00000 102 -8.6811 2.00000 103 -8.0718 2.00000 104 -8.0016 2.00000 105 -7.8917 2.00000 106 -7.7426 2.00000 107 -7.7044 2.00000 108 -7.6587 2.00000 109 -7.6575 2.00000 110 -7.6270 2.00000 111 -7.6176 2.00000 112 -7.5043 2.00000 113 -7.5035 2.00000 114 -7.4704 2.00000 115 -7.4350 2.00000 116 -7.4169 2.00000 117 -7.3796 2.00000 118 -7.3270 2.00000 119 -7.3203 2.00000 120 -7.3119 2.00000 121 -7.2635 2.00000 122 -7.1866 2.00000 123 -7.1643 2.00000 124 -7.1002 2.00000 125 -7.0288 2.00000 126 -6.9079 2.00000 127 -6.9068 2.00000 128 -6.8919 2.00000 129 -6.7977 2.00000 130 -6.7508 2.00000 131 -6.6504 2.00000 132 -6.6420 2.00000 133 -6.6385 2.00000 134 -6.6314 2.00000 135 -6.5299 2.00000 136 -6.5046 2.00000 137 -6.3809 2.00000 138 -6.3051 2.00000 139 -6.2990 2.00000 140 -6.2686 2.00000 141 -6.2569 2.00000 142 -6.1773 2.00000 143 -6.1284 2.00000 144 -6.1123 2.00000 145 -5.9450 2.00000 146 -5.8959 2.00000 147 -5.7240 2.00000 148 -5.7128 2.00000 149 -5.3672 2.00000 150 -5.2626 2.00000 151 -5.2117 2.00000 152 -5.1616 2.00000 153 -4.9799 2.00000 154 -4.9456 2.00000 155 -4.8398 2.00000 156 -4.8053 2.00000 157 -4.7814 2.00000 158 -4.6799 2.00000 159 -4.6785 2.00000 160 -4.6403 2.00000 161 -4.6224 2.00000 162 -4.6059 2.00000 163 -4.4938 2.00000 164 -4.4199 2.00000 165 -4.3129 2.00000 166 -4.2970 2.00000 167 -4.2442 2.00000 168 -4.2113 2.00000 169 -3.8336 2.00000 170 -3.8237 2.00000 171 -3.7903 2.00000 172 -3.6709 2.00000 173 -3.6276 2.00000 174 -3.6007 2.00000 175 -3.4961 2.00000 176 -3.4616 2.00000 177 -3.3968 2.00000 178 -3.3614 2.00000 179 -3.3588 2.00000 180 -3.3215 2.00000 181 -3.2904 2.00000 182 -3.2871 2.00000 183 -3.2481 2.00000 184 -3.2125 2.00000 185 -3.1847 2.00000 186 -3.1785 2.00000 187 -3.1502 2.00000 188 -3.1283 2.00000 189 -3.1093 2.00000 190 -3.1079 2.00000 191 -3.0925 2.00000 192 -3.0675 2.00000 193 -3.0278 2.00000 194 -3.0045 2.00000 195 -2.9422 2.00000 196 -2.9337 2.00000 197 -2.8649 2.00000 198 -2.8302 2.00000 199 -2.7828 2.00000 200 -2.7580 2.00000 201 -2.7387 2.00000 202 -2.7352 2.00000 203 -2.6252 2.00000 204 -2.6142 2.00000 205 -2.6012 2.00000 206 -2.5628 2.00000 207 -2.5167 2.00000 208 -2.5025 2.00000 209 -2.4183 2.00000 210 -2.3449 2.00000 211 -2.3315 2.00000 212 -2.3239 2.00000 213 -2.2789 2.00000 214 -2.2463 2.00000 215 -2.2108 2.00000 216 -2.1785 2.00000 217 -2.1629 2.00000 218 -2.0837 2.00000 219 -1.9942 2.00000 220 -1.9930 2.00000 221 -1.9796 2.00000 222 -1.9530 2.00000 223 -1.8743 2.00000 224 -1.8047 2.00000 225 -1.7742 2.00000 226 -1.7641 2.00000 227 -1.7615 2.00000 228 -1.7561 2.00000 229 -1.5731 2.00000 230 -1.5565 2.00000 231 -1.5536 2.00000 232 -1.5464 2.00000 233 -1.4879 2.00000 234 -1.4838 2.00000 235 -1.4335 2.00000 236 -1.4034 2.00000 237 -1.3655 2.00000 238 -1.3111 2.00000 239 -1.2736 2.00000 240 -1.2731 2.00000 241 -1.2390 2.00000 242 -1.2353 2.00000 243 -1.2109 2.00000 244 -1.1979 2.00000 245 -1.1721 2.00000 246 -1.1593 2.00000 247 -1.1044 2.00000 248 -1.0963 2.00000 249 -1.0625 2.00000 250 -1.0292 2.00000 251 -1.0232 2.00000 252 -1.0059 2.00000 253 -0.9785 2.00000 254 -0.9463 2.00000 255 -0.9446 2.00000 256 -0.9340 2.00000 257 -0.9237 2.00000 258 -0.9109 2.00000 259 -0.8966 2.00000 260 -0.8875 2.00000 261 -0.8824 2.00000 262 -0.8801 2.00000 263 -0.8673 2.00000 264 -0.8294 2.00000 265 -0.8173 2.00000 266 -0.7760 2.00000 267 -0.7726 2.00000 268 -0.7394 2.00000 269 -0.7205 2.00000 270 -0.7119 2.00000 271 -0.7087 2.00000 272 -0.6904 2.00000 273 -0.6500 2.00000 274 -0.6421 2.00000 275 -0.5846 2.00000 276 -0.5833 2.00000 277 -0.5491 2.00000 278 -0.4710 2.00000 279 -0.3659 2.00000 280 -0.3546 2.00000 281 5.4568 0.00000 282 5.7188 0.00000 283 5.9426 0.00000 284 5.9686 0.00000 285 6.0512 0.00000 286 6.2224 0.00000 287 6.3364 0.00000 288 6.7334 0.00000 289 7.0006 0.00000 290 7.0018 0.00000 291 7.1504 0.00000 292 7.2098 0.00000 293 7.2162 0.00000 294 7.2659 0.00000 295 7.3338 0.00000 296 7.3862 0.00000 297 7.3934 0.00000 298 7.4146 0.00000 299 7.4545 0.00000 300 7.5767 0.00000 301 7.6323 0.00000 302 7.6613 0.00000 303 7.7469 0.00000 304 7.7548 0.00000 305 7.7877 0.00000 306 7.8510 0.00000 307 7.8794 0.00000 308 7.8934 0.00000 309 7.9385 0.00000 310 7.9654 0.00000 311 8.0057 0.00000 312 8.0476 0.00000 313 8.0660 0.00000 314 8.1005 0.00000 315 8.1408 0.00000 316 8.1576 0.00000 317 8.1701 0.00000 318 8.2230 0.00000 319 8.2235 0.00000 320 8.2434 0.00000 321 8.2914 0.00000 322 8.3354 0.00000 323 8.3492 0.00000 324 8.3681 0.00000 325 8.4270 0.00000 326 8.4379 0.00000 327 8.4521 0.00000 328 8.5497 0.00000 329 8.5578 0.00000 330 8.6341 0.00000 331 8.6348 0.00000 332 8.7029 0.00000 333 8.7178 0.00000 334 8.7521 0.00000 335 8.7679 0.00000 336 8.7902 0.00000 337 8.7924 0.00000 338 8.8773 0.00000 339 8.8805 0.00000 340 8.8839 0.00000 341 8.9144 0.00000 342 8.9272 0.00000 343 8.9776 0.00000 344 9.0357 0.00000 345 9.0457 0.00000 346 9.0955 0.00000 347 9.1865 0.00000 348 9.1902 0.00000 349 9.2095 0.00000 350 9.2137 0.00000 351 9.2476 0.00000 352 9.2861 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.145 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.145 -2.156 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.734 0.000 -0.000 -16.488 0.000 -0.000 -0.001 -0.001 0.000 -16.736 0.001 0.000 -16.490 0.001 -0.001 -0.001 -0.000 0.001 -16.735 -0.000 0.001 -16.489 0.000 0.000 -16.488 0.000 -0.000 -16.238 0.000 -0.000 -0.001 -0.001 0.000 -16.490 0.001 0.000 -16.240 0.001 -0.001 -0.001 -0.000 0.001 -16.489 -0.000 0.001 -16.240 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.018 0.025 0.000 0.000 0.001 -0.001 0.000 -0.006 0.222 0.000 0.090 0.016 0.000 -0.078 -0.002 0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 3.374 0.000 0.000 -1.348 0.000 0.000 0.034 0.010 0.000 0.000 0.000 -0.018 0.090 0.000 3.244 -0.005 0.000 -1.247 0.012 0.000 0.000 0.034 -0.014 -0.006 -0.025 0.016 0.000 -0.005 3.307 0.000 0.012 -1.298 0.000 0.000 -0.018 -0.009 -0.010 0.000 0.000 -1.348 0.000 0.000 1.332 0.000 0.000 -0.027 -0.009 0.000 0.000 0.000 0.018 -0.078 0.000 -1.247 0.012 0.000 1.260 -0.020 0.000 0.000 -0.028 0.014 0.006 0.025 -0.002 0.000 0.012 -1.298 0.000 -0.020 1.299 0.000 0.000 0.014 0.009 0.011 0.000 0.000 0.034 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.001 0.000 0.034 -0.018 0.000 -0.028 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.006 -0.010 0.000 0.006 0.011 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994414 Edisp (eV): -12.68572 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.60843 1159.60843 1159.60843 Ewald -5366.85382 -8310.10606 -7333.68573 0.00000 -0.00000 414.65685 Hartree 5873.93822 3873.03891 4321.85923 0.00001 0.00006 274.50554 E(xc) -2509.71570 -2514.23098 -2511.24825 0.00014 0.00002 1.24770 Local -8794.53039 -4055.67129 -5288.92684 0.00177 -0.00006 -663.01388 n-local -688.27678 -696.55326 -688.99836 -0.01475 -0.00022 -1.67556 augment 157.20903 170.08922 156.66569 -0.00192 -0.00018 -0.91719 Kinetic 10181.96315 10389.07718 10198.64149 0.06246 0.00077 -24.95282 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.78728 -14.80279 -13.50781 -0.00000 0.00000 0.26768 ------------------------------------------------------------------------------------- Total -0.44512 0.44937 0.40785 0.00000 0.00000 0.11833 in kB -0.47894 0.48350 0.43883 0.00000 0.00000 0.12732 external pressure = 0.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1489.07 direct lattice vectors reciprocal lattice vectors 19.727993381 0.000000000 -0.104496087 0.050713927 -0.062487789 0.004631838 9.863996691 8.001563312 -0.052248043 0.000000000 0.124975578 0.000000000 -0.861970380 0.000000000 9.437700150 0.000561515 0.000000000 0.106009302 length of vectors 19.728270129 12.701424172 9.476981431 0.080610670 0.124975578 0.106010790 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.134E-04 0.513E+02 0.127E+03 0.893E-11 -.518E+02 0.573E+00 0.000E+00 0.513E+00 -.199E-02 0.820E-07 -.808E-03 0.128E+03 -.134E-04 -.513E+02 -.127E+03 -.692E-11 0.518E+02 -.573E+00 0.000E+00 -.513E+00 0.199E-02 -.820E-07 0.808E-03 -.133E+03 -.615E-05 0.563E+02 0.132E+03 -.450E-11 -.566E+02 0.777E+00 0.000E+00 0.289E+00 0.313E-02 -.478E-07 0.229E-02 0.133E+03 0.615E-05 -.563E+02 -.132E+03 -.548E-13 0.566E+02 -.777E+00 0.000E+00 -.289E+00 -.313E-02 0.478E-07 -.229E-02 -.342E+02 -.766E+02 -.646E+02 0.337E+02 0.760E+02 0.652E+02 0.464E+00 0.596E+00 -.487E+00 -.674E-03 -.457E-03 -.251E-02 0.342E+02 -.766E+02 0.646E+02 -.337E+02 0.760E+02 -.652E+02 -.464E+00 0.596E+00 0.487E+00 0.674E-03 -.457E-03 0.251E-02 0.342E+02 0.766E+02 0.646E+02 -.337E+02 -.760E+02 -.652E+02 -.464E+00 -.596E+00 0.487E+00 0.674E-03 0.457E-03 0.251E-02 -.342E+02 0.766E+02 -.646E+02 0.337E+02 -.760E+02 0.652E+02 0.464E+00 -.596E+00 -.487E+00 -.674E-03 0.457E-03 -.251E-02 -.782E-12 0.458E-14 -.208E-11 0.247E-11 0.748E-12 -.851E-11 -.757E-28 0.000E+00 0.000E+00 -.767E-12 -.943E-13 0.180E-12 0.629E-14 0.116E-12 0.742E-13 0.205E-12 -.519E-12 0.257E-12 -.303E-27 0.000E+00 0.404E-27 0.643E-12 0.112E-11 -.420E-13 -.539E-13 -.680E-13 -.272E-13 0.140E-12 0.432E-11 -.111E-11 -.379E-28 0.000E+00 0.000E+00 0.595E-12 -.348E-12 -.839E-13 -.398E-12 -.427E-12 0.188E-11 -.817E-12 -.364E-11 -.174E-11 -.505E-28 0.000E+00 0.202E-27 0.108E-11 0.742E-12 -.293E-12 -.182E+01 0.201E+01 0.475E+01 0.178E+01 -.188E+01 -.524E+01 0.541E-01 -.965E-01 0.459E+00 0.158E-03 0.558E-03 0.130E-02 0.182E+01 0.201E+01 -.475E+01 -.178E+01 -.188E+01 0.524E+01 -.541E-01 -.965E-01 -.459E+00 -.158E-03 0.558E-03 -.130E-02 0.182E+01 -.201E+01 -.475E+01 -.178E+01 0.188E+01 0.524E+01 -.541E-01 0.965E-01 -.459E+00 -.158E-03 -.558E-03 -.130E-02 -.182E+01 -.201E+01 0.475E+01 0.178E+01 0.188E+01 -.524E+01 0.541E-01 0.965E-01 0.459E+00 0.158E-03 -.558E-03 0.130E-02 -.583E+02 -.144E+01 -.273E+01 0.572E+02 -.285E+00 0.362E+01 0.106E+01 0.178E+01 -.927E+00 -.228E-02 -.539E-03 0.666E-03 0.583E+02 -.144E+01 0.273E+01 -.572E+02 -.285E+00 -.362E+01 -.106E+01 0.178E+01 0.927E+00 0.228E-02 -.540E-03 -.666E-03 0.583E+02 0.144E+01 0.273E+01 -.572E+02 0.285E+00 -.362E+01 -.106E+01 -.178E+01 0.927E+00 0.228E-02 0.539E-03 -.666E-03 -.583E+02 0.144E+01 -.273E+01 0.572E+02 0.285E+00 0.362E+01 0.106E+01 -.178E+01 -.927E+00 -.228E-02 0.540E-03 0.666E-03 0.454E+02 0.320E+01 0.963E+01 -.477E+02 -.229E+01 -.930E+01 0.226E+01 -.937E+00 -.339E+00 -.170E-02 0.171E-02 -.274E-02 -.454E+02 0.320E+01 -.963E+01 0.477E+02 -.229E+01 0.930E+01 -.226E+01 -.937E+00 0.339E+00 0.170E-02 0.171E-02 0.274E-02 -.454E+02 -.320E+01 -.963E+01 0.477E+02 0.229E+01 0.930E+01 -.226E+01 0.937E+00 0.339E+00 0.170E-02 -.171E-02 0.274E-02 0.454E+02 -.320E+01 0.963E+01 -.477E+02 0.229E+01 -.930E+01 0.226E+01 0.937E+00 -.339E+00 -.170E-02 -.171E-02 -.274E-02 0.172E+02 -.721E-05 -.556E+02 -.176E+02 -.250E-11 0.559E+02 0.414E+00 -.542E-19 -.229E+00 -.138E-02 0.471E-07 0.881E-02 -.172E+02 0.721E-05 0.556E+02 0.176E+02 -.277E-11 -.559E+02 -.414E+00 0.542E-19 0.229E+00 0.138E-02 -.471E-07 -.881E-02 0.310E+02 -.756E-05 0.763E+02 -.316E+02 -.657E-11 -.769E+02 0.537E+00 0.542E-19 0.635E+00 -.745E-03 0.121E-06 0.776E-02 -.310E+02 0.756E-05 -.763E+02 0.316E+02 0.321E-11 0.769E+02 -.537E+00 -.542E-19 -.635E+00 0.745E-03 -.121E-06 -.776E-02 0.201E+02 -.803E+02 0.298E+02 -.204E+02 0.805E+02 -.302E+02 0.248E+00 -.121E+00 0.341E+00 0.198E-03 0.129E-02 0.397E-03 -.201E+02 -.803E+02 -.298E+02 0.204E+02 0.805E+02 0.302E+02 -.248E+00 -.121E+00 -.341E+00 -.198E-03 0.129E-02 -.398E-03 -.201E+02 0.803E+02 -.298E+02 0.204E+02 -.805E+02 0.302E+02 -.248E+00 0.121E+00 -.341E+00 -.198E-03 -.129E-02 -.397E-03 0.201E+02 0.803E+02 0.298E+02 -.204E+02 -.805E+02 -.302E+02 0.248E+00 0.121E+00 0.341E+00 0.198E-03 -.129E-02 0.398E-03 0.284E+02 -.214E+03 0.977E+02 -.385E+02 0.250E+03 -.118E+03 0.101E+02 -.355E+02 0.198E+02 0.194E-02 -.398E-03 -.537E-03 -.284E+02 -.214E+03 -.977E+02 0.385E+02 0.250E+03 0.118E+03 -.101E+02 -.355E+02 -.198E+02 -.194E-02 -.398E-03 0.537E-03 -.284E+02 0.214E+03 -.977E+02 0.385E+02 -.250E+03 0.118E+03 -.101E+02 0.355E+02 -.198E+02 -.194E-02 0.398E-03 0.537E-03 0.284E+02 0.214E+03 0.977E+02 -.385E+02 -.250E+03 -.118E+03 0.101E+02 0.355E+02 0.198E+02 0.194E-02 0.398E-03 -.537E-03 0.381E+01 0.224E+03 0.116E+03 -.127E+02 -.260E+03 -.138E+03 0.898E+01 0.357E+02 0.220E+02 -.322E-02 -.376E-03 0.176E-02 -.381E+01 0.224E+03 -.116E+03 0.127E+02 -.260E+03 0.138E+03 -.898E+01 0.357E+02 -.220E+02 0.322E-02 -.376E-03 -.176E-02 -.381E+01 -.224E+03 -.116E+03 0.127E+02 0.260E+03 0.138E+03 -.898E+01 -.357E+02 -.220E+02 0.322E-02 0.376E-03 -.176E-02 0.381E+01 -.224E+03 0.116E+03 -.127E+02 0.260E+03 -.138E+03 0.898E+01 -.357E+02 0.220E+02 -.322E-02 0.376E-03 0.176E-02 0.334E+02 0.268E+01 -.238E+03 -.478E+02 -.352E+01 0.279E+03 0.144E+02 0.838E+00 -.417E+02 -.169E-04 0.154E-02 -.173E-02 -.334E+02 0.268E+01 0.238E+03 0.478E+02 -.352E+01 -.279E+03 -.144E+02 0.838E+00 0.417E+02 0.168E-04 0.154E-02 0.173E-02 -.334E+02 -.268E+01 0.238E+03 0.478E+02 0.352E+01 -.279E+03 -.144E+02 -.838E+00 0.417E+02 0.169E-04 -.154E-02 0.173E-02 0.334E+02 -.268E+01 -.238E+03 -.478E+02 0.352E+01 0.279E+03 0.144E+02 -.838E+00 -.417E+02 -.168E-04 -.154E-02 -.173E-02 -.141E+02 -.201E+03 0.106E+03 0.578E+01 0.235E+03 -.124E+03 0.848E+01 -.338E+02 0.176E+02 0.577E-04 -.164E-02 0.163E-02 0.141E+02 -.201E+03 -.106E+03 -.578E+01 0.235E+03 0.124E+03 -.848E+01 -.338E+02 -.176E+02 -.579E-04 -.164E-02 -.163E-02 0.141E+02 0.201E+03 -.106E+03 -.578E+01 -.235E+03 0.124E+03 -.848E+01 0.338E+02 -.176E+02 -.577E-04 0.164E-02 -.163E-02 -.141E+02 0.201E+03 0.106E+03 0.578E+01 -.235E+03 -.124E+03 0.848E+01 0.338E+02 0.176E+02 0.579E-04 0.164E-02 0.163E-02 0.182E+02 0.197E+03 0.108E+03 -.291E+02 -.230E+03 -.126E+03 0.109E+02 0.331E+02 0.178E+02 0.374E-02 0.307E-02 0.272E-02 -.182E+02 0.197E+03 -.108E+03 0.291E+02 -.230E+03 0.126E+03 -.109E+02 0.331E+02 -.178E+02 -.374E-02 0.307E-02 -.272E-02 -.182E+02 -.197E+03 -.108E+03 0.291E+02 0.230E+03 0.126E+03 -.109E+02 -.331E+02 -.178E+02 -.374E-02 -.307E-02 -.272E-02 0.182E+02 -.197E+03 0.108E+03 -.291E+02 0.230E+03 -.126E+03 0.109E+02 -.331E+02 0.178E+02 0.374E-02 -.307E-02 0.272E-02 0.320E+02 -.173E+01 -.217E+03 -.442E+02 0.291E+01 0.256E+03 0.123E+02 -.115E+01 -.386E+02 0.256E-02 0.216E-02 0.346E-02 -.320E+02 -.173E+01 0.217E+03 0.442E+02 0.291E+01 -.256E+03 -.123E+02 -.115E+01 0.386E+02 -.256E-02 0.216E-02 -.346E-02 -.320E+02 0.173E+01 0.217E+03 0.442E+02 -.291E+01 -.256E+03 -.123E+02 0.115E+01 0.386E+02 -.256E-02 -.216E-02 -.346E-02 0.320E+02 0.173E+01 -.217E+03 -.442E+02 -.291E+01 0.256E+03 0.123E+02 0.115E+01 -.386E+02 0.256E-02 -.216E-02 0.346E-02 -.247E+03 -.490E+02 -.101E+02 0.287E+03 0.555E+02 0.138E+02 -.405E+02 -.645E+01 -.372E+01 -.191E-02 0.104E-02 0.341E-03 0.247E+03 -.490E+02 0.101E+02 -.287E+03 0.555E+02 -.138E+02 0.405E+02 -.645E+01 0.372E+01 0.191E-02 0.104E-02 -.341E-03 0.247E+03 0.490E+02 0.101E+02 -.287E+03 -.555E+02 -.138E+02 0.405E+02 0.645E+01 0.372E+01 0.191E-02 -.104E-02 -.341E-03 -.247E+03 0.490E+02 -.101E+02 0.287E+03 -.555E+02 0.138E+02 -.405E+02 0.645E+01 -.372E+01 -.191E-02 -.104E-02 0.341E-03 -.270E+03 0.181E+02 -.180E+00 0.317E+03 -.193E+02 0.947E+00 -.470E+02 0.118E+01 -.796E+00 -.185E-02 0.156E-02 0.801E-03 0.270E+03 0.181E+02 0.180E+00 -.317E+03 -.193E+02 -.947E+00 0.470E+02 0.118E+01 0.796E+00 0.185E-02 0.156E-02 -.801E-03 0.270E+03 -.181E+02 0.180E+00 -.317E+03 0.193E+02 -.947E+00 0.470E+02 -.118E+01 0.796E+00 0.185E-02 -.156E-02 -.801E-03 -.270E+03 -.181E+02 -.180E+00 0.317E+03 0.193E+02 0.947E+00 -.470E+02 -.118E+01 -.796E+00 -.185E-02 -.156E-02 0.801E-03 -.342E+01 0.700E-05 -.115E+03 -.105E+02 0.260E-11 0.825E+02 0.139E+02 0.000E+00 0.330E+02 -.570E-02 -.304E-06 0.631E-02 0.342E+01 -.700E-05 0.115E+03 0.105E+02 -.539E-11 -.825E+02 -.139E+02 0.000E+00 -.330E+02 0.570E-02 0.304E-06 -.631E-02 0.109E+01 0.377E-05 -.110E+03 -.567E+01 0.219E-11 0.771E+02 0.461E+01 0.000E+00 0.328E+02 0.174E-02 0.141E-07 -.118E-02 -.109E+01 -.377E-05 0.110E+03 0.567E+01 0.608E-11 -.771E+02 -.461E+01 0.000E+00 -.328E+02 -.174E-02 -.141E-07 0.118E-02 0.227E+02 0.533E+02 0.322E+00 -.279E+02 -.210E+02 -.103E+02 0.513E+01 -.323E+02 0.100E+02 0.234E-02 0.265E-03 0.303E-03 -.227E+02 0.533E+02 -.322E+00 0.279E+02 -.210E+02 0.103E+02 -.513E+01 -.323E+02 -.100E+02 -.234E-02 0.265E-03 -.303E-03 -.227E+02 -.533E+02 -.322E+00 0.279E+02 0.210E+02 0.103E+02 -.513E+01 0.323E+02 -.100E+02 -.234E-02 -.265E-03 -.303E-03 0.227E+02 -.533E+02 0.322E+00 -.279E+02 0.210E+02 -.103E+02 0.513E+01 0.323E+02 0.100E+02 0.234E-02 -.265E-03 0.303E-03 0.183E+02 -.105E+03 0.151E+03 -.536E+02 0.986E+02 -.169E+03 0.353E+02 0.677E+01 0.183E+02 -.202E-03 0.216E-02 0.357E-02 -.183E+02 -.105E+03 -.151E+03 0.536E+02 0.986E+02 0.169E+03 -.353E+02 0.677E+01 -.183E+02 0.202E-03 0.216E-02 -.357E-02 -.183E+02 0.105E+03 -.151E+03 0.536E+02 -.986E+02 0.169E+03 -.353E+02 -.677E+01 -.183E+02 0.202E-03 -.216E-02 -.357E-02 0.183E+02 0.105E+03 0.151E+03 -.536E+02 -.986E+02 -.169E+03 0.353E+02 -.677E+01 0.183E+02 -.202E-03 -.216E-02 0.357E-02 0.243E+02 0.122E+03 0.717E+02 -.617E+02 -.112E+03 -.680E+02 0.374E+02 -.102E+02 -.370E+01 0.390E-02 0.796E-02 -.145E-01 -.243E+02 0.122E+03 -.717E+02 0.617E+02 -.112E+03 0.680E+02 -.374E+02 -.102E+02 0.370E+01 -.390E-02 0.796E-02 0.145E-01 -.243E+02 -.122E+03 -.717E+02 0.617E+02 0.112E+03 0.680E+02 -.374E+02 0.102E+02 0.370E+01 -.390E-02 -.796E-02 0.145E-01 0.243E+02 -.122E+03 0.717E+02 -.617E+02 0.112E+03 -.680E+02 0.374E+02 0.102E+02 -.370E+01 0.390E-02 -.796E-02 -.145E-01 -.182E+02 0.350E+02 -.285E+02 0.392E+02 -.129E+02 0.412E+02 -.210E+02 -.221E+02 -.127E+02 -.276E-03 0.203E-02 0.154E-02 0.182E+02 0.350E+02 0.285E+02 -.392E+02 -.129E+02 -.412E+02 0.210E+02 -.221E+02 0.127E+02 0.276E-03 0.203E-02 -.154E-02 0.182E+02 -.350E+02 0.285E+02 -.392E+02 0.129E+02 -.412E+02 0.210E+02 0.221E+02 0.127E+02 0.276E-03 -.203E-02 -.154E-02 -.182E+02 -.350E+02 -.285E+02 0.392E+02 0.129E+02 0.412E+02 -.210E+02 0.221E+02 -.127E+02 -.276E-03 -.203E-02 0.154E-02 0.317E+02 0.194E-04 -.510E+02 -.598E+02 0.540E-11 0.282E+02 0.282E+02 0.000E+00 0.228E+02 0.505E-02 0.112E-06 -.119E-01 -.317E+02 -.194E-04 0.510E+02 0.598E+02 0.112E-11 -.282E+02 -.282E+02 0.000E+00 -.228E+02 -.505E-02 -.112E-06 0.119E-01 -.715E+02 0.725E-05 -.368E+02 0.793E+02 0.418E-12 0.384E+02 -.783E+01 0.000E+00 -.151E+01 0.385E-03 -.762E-07 0.695E-03 0.715E+02 -.725E-05 0.368E+02 -.793E+02 -.894E-12 -.384E+02 0.783E+01 0.000E+00 0.151E+01 -.385E-03 0.762E-07 -.695E-03 0.326E+02 0.327E-06 -.908E+02 -.365E+02 0.201E-12 0.981E+02 0.404E+01 0.000E+00 -.738E+01 0.869E-04 -.365E-08 0.278E-03 -.326E+02 -.327E-06 0.908E+02 0.365E+02 -.628E-12 -.981E+02 -.404E+01 0.000E+00 0.738E+01 -.869E-04 0.365E-08 -.278E-03 -.531E+02 0.415E-05 -.379E+02 0.598E+02 0.539E-12 0.406E+02 -.675E+01 0.000E+00 -.270E+01 0.210E-03 0.304E-08 -.377E-03 0.531E+02 -.415E-05 0.379E+02 -.598E+02 0.802E-12 -.406E+02 0.675E+01 0.000E+00 0.270E+01 -.210E-03 -.304E-08 0.377E-03 0.473E+02 0.927E-06 -.898E+02 -.524E+02 -.320E-12 0.965E+02 0.510E+01 0.847E-21 -.670E+01 0.519E-04 0.576E-08 -.268E-03 -.473E+02 -.927E-06 0.898E+02 0.524E+02 0.206E-11 -.965E+02 -.510E+01 -.847E-21 0.670E+01 -.519E-04 -.576E-08 0.268E-03 -.366E+02 0.276E+02 -.481E+02 0.410E+02 -.295E+02 0.532E+02 -.444E+01 0.195E+01 -.512E+01 0.216E-03 -.393E-04 -.118E-03 0.366E+02 0.276E+02 0.481E+02 -.410E+02 -.295E+02 -.532E+02 0.444E+01 0.195E+01 0.512E+01 -.216E-03 -.393E-04 0.118E-03 0.366E+02 -.276E+02 0.481E+02 -.410E+02 0.295E+02 -.532E+02 0.444E+01 -.195E+01 0.512E+01 -.216E-03 0.393E-04 0.118E-03 -.366E+02 -.276E+02 -.481E+02 0.410E+02 0.295E+02 0.532E+02 -.444E+01 -.195E+01 -.512E+01 0.216E-03 0.393E-04 -.118E-03 0.405E+02 0.657E+02 0.194E+02 -.447E+02 -.719E+02 -.212E+02 0.419E+01 0.614E+01 0.182E+01 -.126E-03 -.203E-03 -.125E-03 -.405E+02 0.657E+02 -.194E+02 0.447E+02 -.719E+02 0.212E+02 -.419E+01 0.614E+01 -.182E+01 0.126E-03 -.203E-03 0.125E-03 -.405E+02 -.657E+02 -.194E+02 0.447E+02 0.719E+02 0.212E+02 -.419E+01 -.614E+01 -.182E+01 0.126E-03 0.203E-03 0.125E-03 0.405E+02 -.657E+02 0.194E+02 -.447E+02 0.719E+02 -.212E+02 0.419E+01 -.614E+01 0.182E+01 -.126E-03 0.203E-03 -.125E-03 -.622E+02 -.184E+02 0.459E+02 0.692E+02 0.181E+02 -.495E+02 -.693E+01 0.346E+00 0.356E+01 0.193E-03 0.141E-03 0.246E-03 0.622E+02 -.184E+02 -.459E+02 -.692E+02 0.181E+02 0.495E+02 0.693E+01 0.346E+00 -.356E+01 -.193E-03 0.141E-03 -.246E-03 0.622E+02 0.184E+02 -.459E+02 -.692E+02 -.181E+02 0.495E+02 0.693E+01 -.346E+00 -.356E+01 -.193E-03 -.141E-03 -.246E-03 -.622E+02 0.184E+02 0.459E+02 0.692E+02 -.181E+02 -.495E+02 -.693E+01 -.346E+00 0.356E+01 0.193E-03 -.141E-03 0.246E-03 -.197E+02 -.457E+02 -.240E+02 0.210E+02 0.493E+02 0.309E+02 -.133E+01 -.359E+01 -.686E+01 -.456E-04 0.820E-04 0.495E-03 0.197E+02 -.457E+02 0.240E+02 -.210E+02 0.493E+02 -.309E+02 0.133E+01 -.359E+01 0.686E+01 0.456E-04 0.820E-04 -.495E-03 0.197E+02 0.457E+02 0.240E+02 -.210E+02 -.493E+02 -.309E+02 0.133E+01 0.359E+01 0.686E+01 0.456E-04 -.820E-04 -.495E-03 -.197E+02 0.457E+02 -.240E+02 0.210E+02 -.493E+02 0.309E+02 -.133E+01 0.359E+01 -.686E+01 -.456E-04 -.820E-04 0.495E-03 -.454E+02 0.207E+02 0.637E+02 0.499E+02 -.196E+02 -.705E+02 -.460E+01 -.111E+01 0.683E+01 -.105E-03 0.534E-03 -.403E-03 0.454E+02 0.207E+02 -.637E+02 -.499E+02 -.196E+02 0.705E+02 0.460E+01 -.111E+01 -.683E+01 0.105E-03 0.534E-03 0.403E-03 0.454E+02 -.207E+02 -.637E+02 -.499E+02 0.196E+02 0.705E+02 0.460E+01 0.111E+01 -.683E+01 0.105E-03 -.534E-03 0.403E-03 -.454E+02 -.207E+02 0.637E+02 0.499E+02 0.196E+02 -.705E+02 -.460E+01 0.111E+01 0.683E+01 -.105E-03 -.534E-03 -.403E-03 -.402E+02 0.588E+02 -.228E+02 0.441E+02 -.637E+02 0.280E+02 -.392E+01 0.495E+01 -.524E+01 0.691E-03 -.170E-03 -.550E-03 0.402E+02 0.588E+02 0.228E+02 -.441E+02 -.637E+02 -.280E+02 0.392E+01 0.495E+01 0.524E+01 -.691E-03 -.170E-03 0.550E-03 0.402E+02 -.588E+02 0.228E+02 -.441E+02 0.637E+02 -.280E+02 0.392E+01 -.495E+01 0.524E+01 -.691E-03 0.170E-03 0.550E-03 -.402E+02 -.588E+02 -.228E+02 0.441E+02 0.637E+02 0.280E+02 -.392E+01 -.495E+01 -.524E+01 0.691E-03 0.170E-03 -.550E-03 -.196E+01 0.802E+02 -.385E+01 0.260E+01 -.880E+02 0.335E+01 -.659E+00 0.766E+01 0.492E+00 0.528E-04 0.108E-03 0.309E-03 0.196E+01 0.802E+02 0.385E+01 -.260E+01 -.880E+02 -.335E+01 0.659E+00 0.766E+01 -.492E+00 -.528E-04 0.108E-03 -.309E-03 0.196E+01 -.802E+02 0.385E+01 -.260E+01 0.880E+02 -.335E+01 0.659E+00 -.766E+01 -.492E+00 -.528E-04 -.108E-03 -.309E-03 -.196E+01 -.802E+02 -.385E+01 0.260E+01 0.880E+02 0.335E+01 -.659E+00 -.766E+01 0.492E+00 0.528E-04 -.108E-03 0.309E-03 0.445E+02 -.103E+02 0.216E+02 -.511E+02 0.120E+02 -.254E+02 0.662E+01 -.173E+01 0.387E+01 0.102E-04 0.188E-03 0.400E-03 -.445E+02 -.103E+02 -.216E+02 0.511E+02 0.120E+02 0.254E+02 -.662E+01 -.173E+01 -.387E+01 -.102E-04 0.188E-03 -.400E-03 -.445E+02 0.103E+02 -.216E+02 0.511E+02 -.120E+02 0.254E+02 -.662E+01 0.173E+01 -.387E+01 -.102E-04 -.188E-03 -.400E-03 0.445E+02 0.103E+02 0.216E+02 -.511E+02 -.120E+02 -.254E+02 0.662E+01 0.173E+01 0.387E+01 0.102E-04 -.188E-03 0.400E-03 -.591E+02 0.611E-05 0.163E+02 0.662E+02 0.281E-12 -.188E+02 -.700E+01 -.169E-20 0.248E+01 -.900E-03 0.133E-07 -.404E-03 0.591E+02 -.611E-05 -.163E+02 -.662E+02 -.350E-12 0.188E+02 0.700E+01 0.169E-20 -.248E+01 0.900E-03 -.133E-07 0.404E-03 0.130E+02 0.170E-05 -.795E+02 -.134E+02 0.845E-12 0.877E+02 0.405E+00 0.000E+00 -.809E+01 0.758E-04 -.629E-08 0.126E-04 -.130E+02 -.170E-05 0.795E+02 0.134E+02 0.744E-12 -.877E+02 -.405E+00 0.000E+00 0.809E+01 -.758E-04 0.629E-08 -.126E-04 ----------------------------------------------------------------------------------------------- -.150E-09 0.437E-10 0.162E-09 0.364E-12 -.167E-13 0.242E-12 -.372E-13 -.311E-14 0.888E-14 -.810E-11 -.137E-10 -.108E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.36922 0.00000 3.87938 -0.000991 0.000000 0.008104 5.49680 0.00000 5.45383 0.000991 0.000000 -0.008104 2.97734 0.00000 8.80215 -0.008653 0.000000 0.010522 15.88868 0.00000 0.53106 0.008653 0.000000 -0.010522 22.85561 4.94840 7.82143 -0.000981 -0.005914 0.000963 15.73841 4.94840 1.40728 0.000981 -0.005914 -0.000963 5.87441 3.05317 1.45953 0.000981 0.005914 -0.000963 12.99161 3.05317 7.87368 -0.000981 0.005914 0.000963 9.43301 0.00000 4.66660 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50101 4.00078 4.69273 -0.000000 0.000000 0.000000 14.36501 4.00078 4.64048 -0.000000 0.000000 0.000000 19.54577 4.00492 2.20233 0.008907 0.002187 -0.020471 19.04824 4.00492 7.02638 -0.008907 0.002187 0.020471 9.18425 3.99664 7.07863 -0.008907 -0.002187 0.020471 9.68178 3.99664 2.25457 0.008907 -0.002187 -0.020471 21.18246 5.28484 4.76848 -0.007254 0.034448 -0.019454 17.41156 5.28484 4.46023 0.007254 0.034448 0.019454 7.54756 2.71672 4.51248 0.007254 -0.034448 0.019454 11.31846 2.71672 4.82072 -0.007254 -0.034448 -0.019454 16.93283 2.72920 9.22638 -0.031018 -0.035802 -0.010674 21.66118 2.72920 0.00233 0.031018 -0.035802 0.010674 11.79719 5.27237 0.05458 0.031018 0.035802 0.010674 7.06884 5.27237 9.27863 -0.031018 0.035802 -0.010674 3.83768 0.00000 2.58490 -0.002244 0.000000 0.004026 15.02834 0.00000 6.74830 0.002244 0.000000 -0.004026 2.22863 0.00000 5.77041 -0.009043 0.000000 0.003340 16.63739 0.00000 3.56279 0.009043 0.000000 -0.003340 23.22395 6.21834 1.14944 -0.004088 0.006876 -0.001171 15.37006 6.21834 8.07926 0.004088 0.006876 0.001171 5.50607 1.78322 8.13151 0.004088 -0.006876 0.001171 13.35996 1.78322 1.20169 -0.004088 -0.006876 -0.001171 20.32714 3.84788 8.58457 -0.028620 0.066789 -0.051235 18.26688 3.84788 0.64413 0.028620 0.066789 0.051235 8.40288 4.15369 0.69638 0.028620 -0.066789 0.051235 10.46314 4.15369 8.63682 -0.028620 -0.066789 -0.051235 20.76459 4.15838 3.89999 0.019182 0.003972 0.015852 17.82942 4.15838 5.32872 -0.019182 0.003972 -0.015852 7.96543 3.84318 5.38096 -0.019182 -0.003972 -0.015852 10.90060 3.84318 3.95224 0.019182 -0.003972 0.015852 20.60502 5.12545 6.11560 0.017919 0.011836 -0.020794 17.98899 5.12545 3.11311 -0.017919 0.011836 0.020794 8.12500 2.87611 3.16535 -0.017919 -0.011836 0.020794 10.74103 2.87611 6.16785 0.017919 -0.011836 -0.020794 20.73731 6.58329 4.15165 0.057916 -0.056446 0.031454 17.85670 6.58329 5.07705 -0.057916 -0.056446 -0.031454 7.99271 1.41827 5.12930 -0.057916 0.056446 -0.031454 10.87332 1.41827 4.20390 0.057916 0.056446 0.031454 20.28666 1.43655 8.87325 -0.025281 -0.057468 -0.020587 18.30735 1.43655 0.35546 0.025281 -0.057468 0.020587 8.44336 6.56502 0.40771 0.025281 0.057468 0.020587 10.42267 6.56502 8.92549 -0.025281 0.057468 -0.020587 21.13251 2.93063 1.38523 -0.025185 0.018189 0.075963 17.46150 2.93063 7.84348 0.025185 0.018189 -0.075963 7.59751 5.07093 7.89573 0.025185 -0.018189 -0.075963 11.26852 5.07093 1.43747 -0.025185 -0.018189 0.075963 22.67013 5.35444 4.86617 -0.078553 0.012409 -0.012472 15.92388 5.35444 4.36254 0.078553 0.012409 0.012472 6.05989 2.64712 4.41479 0.078553 -0.012409 0.012472 12.80614 2.64712 4.91842 -0.078553 -0.012409 -0.012472 3.40379 2.68787 0.12233 0.028463 0.000047 -0.000018 15.46224 2.68787 9.21087 -0.028463 0.000047 0.000018 25.32623 5.31370 9.15862 -0.028463 -0.000047 0.000018 13.26778 5.31370 0.07009 0.028463 -0.000047 -0.000018 0.68219 0.00000 1.96703 0.007025 0.000000 0.087707 18.18383 0.00000 7.36617 -0.007025 0.000000 -0.087707 9.96956 0.00000 6.62255 0.032064 0.000000 0.028007 8.89646 0.00000 2.71065 -0.032064 0.000000 -0.028007 3.61014 2.74688 6.08391 -0.008220 0.026061 -0.018118 15.25588 2.74688 3.24929 0.008220 0.026061 0.018118 25.11988 5.25468 3.19704 0.008220 -0.026061 0.018118 13.47414 5.25468 6.03167 -0.008220 -0.026061 -0.018118 20.24969 5.82418 1.52407 0.037349 -0.006396 -0.023279 18.34433 5.82418 7.70464 -0.037349 -0.006396 0.023279 8.48033 2.17739 7.75688 -0.037349 0.006396 0.023279 10.38569 2.17739 1.57632 0.037349 0.006396 -0.023279 19.74837 2.28025 6.10415 0.042226 -0.011922 -0.024090 18.84564 2.28025 3.12456 -0.042226 -0.011922 0.024090 8.98165 5.72131 3.17681 -0.042226 0.011922 0.024090 9.88438 5.72131 6.15640 0.042226 0.011922 -0.024090 3.58957 2.99082 3.17466 -0.026596 -0.001602 -0.017992 15.27645 2.99082 6.15855 0.026596 -0.001602 0.017992 25.14045 5.01075 6.10630 0.026596 0.001602 0.017992 13.45357 5.01075 3.12241 -0.026596 0.001602 -0.017992 12.25556 0.00000 7.85888 0.013954 0.000000 0.035937 6.61046 0.00000 1.47433 -0.013954 0.000000 -0.035937 1.64571 0.00000 2.16987 -0.041036 0.000000 -0.011498 17.22032 0.00000 7.16333 0.041036 0.000000 0.011498 0.22584 0.00000 2.82624 0.016022 0.000000 -0.064499 18.64018 0.00000 6.50696 -0.016022 0.000000 0.064499 10.89348 0.00000 7.00839 -0.048866 0.000000 -0.013474 7.97254 0.00000 2.32481 0.048866 0.000000 0.013474 9.38436 0.00000 7.39895 0.020292 0.000000 -0.013104 9.48166 0.00000 1.93426 -0.020292 0.000000 0.013104 4.23867 2.44669 6.80899 0.016606 -0.007754 0.033577 14.62735 2.44669 2.52421 -0.016606 -0.007754 -0.033577 24.49135 5.55487 2.47196 -0.016606 0.007754 -0.033577 14.10267 5.55487 6.75675 0.016606 0.007754 0.033577 3.08025 1.94011 5.85661 -0.009126 -0.014129 -0.007436 15.78578 1.94011 3.47660 0.009126 -0.014129 0.007436 25.64977 6.06146 3.42435 0.009126 0.014129 0.007436 12.94424 6.06146 5.80436 -0.009126 0.014129 -0.007436 21.14048 5.78340 1.09447 -0.028452 -0.010382 -0.003293 17.45354 5.78340 8.13424 0.028452 -0.010382 0.003293 7.58954 2.21816 8.18649 0.028452 0.010382 0.003293 11.27648 2.21816 1.14672 -0.028452 0.010382 -0.003293 20.43891 6.27191 2.38457 -0.011038 0.007974 0.021765 18.15510 6.27191 6.84414 0.011038 0.007974 -0.021765 8.29111 1.72965 6.89639 0.011038 -0.007974 -0.021765 10.57492 1.72965 2.43682 -0.011038 -0.007974 0.021765 20.31018 2.40265 5.31277 -0.032370 0.004110 0.020918 18.28383 2.40265 3.91594 0.032370 0.004110 -0.020918 8.41984 5.59892 3.96819 0.032370 -0.004110 -0.020918 10.44619 5.59892 5.36502 -0.032370 -0.004110 0.020918 20.23822 1.69106 6.71654 -0.001945 0.015027 -0.031838 18.35580 1.69106 2.51217 0.001945 0.015027 0.031838 8.49180 6.31051 2.56442 0.001945 -0.015027 0.031838 10.37422 6.31051 6.76879 -0.001945 -0.015027 -0.031838 3.66672 2.00650 3.10551 0.009666 -0.010912 0.004277 15.19931 2.00650 6.22769 -0.009666 -0.010912 -0.004277 25.06330 5.99506 6.17544 -0.009666 0.010912 -0.004277 13.53071 5.99506 3.05327 0.009666 0.010912 0.004277 22.48186 3.19612 2.58135 0.008249 0.005422 0.005571 16.11215 3.19612 6.64736 -0.008249 0.005422 -0.005571 6.24816 4.80544 6.69960 -0.008249 -0.005422 -0.005571 12.61787 4.80544 2.63360 0.008249 -0.005422 0.005571 13.20219 0.00000 7.55618 0.005270 0.000000 -0.004071 5.66383 0.00000 1.77703 -0.005270 0.000000 0.004071 12.23451 0.00000 8.84069 -0.006815 0.000000 -0.012776 6.63151 0.00000 0.49252 0.006815 0.000000 0.012776 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2353491728 eV energy without entropy= -689.2353491728 energy(sigma->0) = -689.23534917 d Force = 0.1126965E-02[ 0.107E-02, 0.118E-02] d Energy = 0.1221610E-02-0.946E-04 d Force =-0.1392124E+01[-0.139E+01,-0.139E+01] d Ewald =-0.2045918E+01 0.654E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2046217E-02 (-0.2213770E+00) number of electron 559.9999971 magnetization augmentation part 35.1191228 magnetization free energy = -0.676551677771E+03 energy without entropy= -0.676551677771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.4317341E-02 (-0.4668768E-02) number of electron 559.9999971 magnetization augmentation part 35.1143889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8546 0.8546 free energy = -0.676555995112E+03 energy without entropy= -0.676555995112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1237775E-03 (-0.7585741E-04) number of electron 559.9999971 magnetization augmentation part 35.1135837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5362 0.9950 2.0774 free energy = -0.676555871334E+03 energy without entropy= -0.676555871334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2419117E-04 (-0.7577978E-04) number of electron 559.9999971 magnetization augmentation part 35.1144090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3619 2.3002 0.9931 0.7925 free energy = -0.676555895525E+03 energy without entropy= -0.676555895525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4822141E-05 (-0.1197333E-04) number of electron 559.9999971 magnetization augmentation part 35.1143741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3440 2.4536 1.0556 1.0556 0.8111 free energy = -0.676555900348E+03 energy without entropy= -0.676555900348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.3027177E-05 (-0.2749954E-05) number of electron 559.9999971 magnetization augmentation part 35.1143741 magnetization free energy = -0.676555897320E+03 energy without entropy= -0.676555897320E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2940 2 -35.2940 3 -34.8843 4 -34.8843 5 -34.8035 6 -34.8035 7 -34.8035 8 -34.8035 9 -38.9111 10 -38.9039 11 -38.8467 12 -38.8467 13 -38.8358 14 -38.8358 15 -38.8358 16 -38.8358 17 -95.0509 18 -95.0509 19 -95.0509 20 -95.0509 21 -94.6534 22 -94.6534 23 -94.6534 24 -94.6534 25 -93.7687 26 -93.7687 27 -93.2567 28 -93.2567 29 -93.1074 30 -93.1074 31 -93.1074 32 -93.1074 33 -74.2494 34 -74.2494 35 -74.2494 36 -74.2494 37 -74.5828 38 -74.5828 39 -74.5828 40 -74.5828 41 -74.5206 42 -74.5206 43 -74.5206 44 -74.5206 45 -74.7259 46 -74.7259 47 -74.7259 48 -74.7259 49 -74.3447 50 -74.3447 51 -74.3447 52 -74.3447 53 -74.3391 54 -74.3391 55 -74.3391 56 -74.3391 57 -74.6283 58 -74.6283 59 -74.6283 60 -74.6283 61 -73.9921 62 -73.9921 63 -73.9921 64 -73.9921 65 -75.0108 66 -75.0108 67 -74.6963 68 -74.6963 69 -74.9588 70 -74.9588 71 -74.9588 72 -74.9588 73 -74.6771 74 -74.6771 75 -74.6771 76 -74.6771 77 -75.2889 78 -75.2889 79 -75.2889 80 -75.2889 81 -74.9390 82 -74.9390 83 -74.9390 84 -74.9390 85 -74.9720 86 -74.9720 87 -38.4986 88 -38.4986 89 -38.9322 90 -38.9322 91 -37.8285 92 -37.8285 93 -38.7679 94 -38.7679 95 -38.1013 96 -38.1013 97 -38.1013 98 -38.1013 99 -38.4324 100 -38.4325 101 -38.4324 102 -38.4325 103 -38.0537 104 -38.0537 105 -38.0537 106 -38.0537 107 -38.3064 108 -38.3063 109 -38.3064 110 -38.3063 111 -38.9310 112 -38.9310 113 -38.9310 114 -38.9310 115 -38.8268 116 -38.8268 117 -38.8268 118 -38.8268 119 -38.4354 120 -38.4354 121 -38.4354 122 -38.4354 123 -38.2187 124 -38.2187 125 -38.2187 126 -38.2187 127 -38.4458 128 -38.4458 129 -38.6209 130 -38.6209 E-fermi : -0.0429 XC(G=0): -8.6622 alpha+bet : -7.9109 Fermi energy: -0.0429058663 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0177 2.00000 2 -28.0177 2.00000 3 -27.6285 2.00000 4 -27.6283 2.00000 5 -27.5422 2.00000 6 -27.5422 2.00000 7 -27.5357 2.00000 8 -27.5357 2.00000 9 -23.4899 2.00000 10 -23.4803 2.00000 11 -23.4192 2.00000 12 -23.4160 2.00000 13 -23.1085 2.00000 14 -23.1031 2.00000 15 -23.0504 2.00000 16 -23.0456 2.00000 17 -20.0406 2.00000 18 -20.0173 2.00000 19 -19.9505 2.00000 20 -19.9217 2.00000 21 -19.8014 2.00000 22 -19.7825 2.00000 23 -19.7471 2.00000 24 -19.7437 2.00000 25 -19.6774 2.00000 26 -19.6530 2.00000 27 -19.6317 2.00000 28 -19.6302 2.00000 29 -19.5802 2.00000 30 -19.5763 2.00000 31 -19.5545 2.00000 32 -19.5398 2.00000 33 -19.5367 2.00000 34 -19.5120 2.00000 35 -19.4991 2.00000 36 -19.4904 2.00000 37 -19.3237 2.00000 38 -19.2966 2.00000 39 -19.2497 2.00000 40 -19.2487 2.00000 41 -19.2375 2.00000 42 -19.2292 2.00000 43 -19.2003 2.00000 44 -19.1988 2.00000 45 -19.1981 2.00000 46 -19.1832 2.00000 47 -19.1313 2.00000 48 -19.1219 2.00000 49 -19.0951 2.00000 50 -19.0665 2.00000 51 -18.9451 2.00000 52 -18.9048 2.00000 53 -18.9042 2.00000 54 -18.8959 2.00000 55 -18.8657 2.00000 56 -18.8462 2.00000 57 -18.8446 2.00000 58 -18.8418 2.00000 59 -18.7936 2.00000 60 -18.7762 2.00000 61 -18.7391 2.00000 62 -18.7188 2.00000 63 -13.4448 2.00000 64 -13.4433 2.00000 65 -12.8916 2.00000 66 -12.8851 2.00000 67 -12.8500 2.00000 68 -12.8461 2.00000 69 -12.7463 2.00000 70 -12.7438 2.00000 71 -11.5301 2.00000 72 -11.5299 2.00000 73 -11.5226 2.00000 74 -11.5203 2.00000 75 -11.4902 2.00000 76 -11.4902 2.00000 77 -11.1719 2.00000 78 -11.1660 2.00000 79 -11.1443 2.00000 80 -11.1418 2.00000 81 -11.1380 2.00000 82 -11.1340 2.00000 83 -11.1167 2.00000 84 -11.1166 2.00000 85 -11.0906 2.00000 86 -11.0882 2.00000 87 -11.0642 2.00000 88 -11.0596 2.00000 89 -11.0392 2.00000 90 -11.0351 2.00000 91 -11.0334 2.00000 92 -11.0330 2.00000 93 -11.0237 2.00000 94 -11.0217 2.00000 95 -9.5189 2.00000 96 -9.3398 2.00000 97 -9.3043 2.00000 98 -9.1304 2.00000 99 -9.0218 2.00000 100 -8.7832 2.00000 101 -8.7777 2.00000 102 -8.6369 2.00000 103 -8.1112 2.00000 104 -7.9750 2.00000 105 -7.8344 2.00000 106 -7.7170 2.00000 107 -7.6891 2.00000 108 -7.6800 2.00000 109 -7.6679 2.00000 110 -7.6461 2.00000 111 -7.5973 2.00000 112 -7.5172 2.00000 113 -7.4794 2.00000 114 -7.4746 2.00000 115 -7.4500 2.00000 116 -7.4178 2.00000 117 -7.4171 2.00000 118 -7.3519 2.00000 119 -7.3497 2.00000 120 -7.3054 2.00000 121 -7.2447 2.00000 122 -7.1935 2.00000 123 -7.1513 2.00000 124 -7.0762 2.00000 125 -7.0372 2.00000 126 -6.9732 2.00000 127 -6.9582 2.00000 128 -6.8443 2.00000 129 -6.8030 2.00000 130 -6.7339 2.00000 131 -6.6610 2.00000 132 -6.6553 2.00000 133 -6.6499 2.00000 134 -6.5992 2.00000 135 -6.5660 2.00000 136 -6.5378 2.00000 137 -6.3850 2.00000 138 -6.3709 2.00000 139 -6.3103 2.00000 140 -6.2428 2.00000 141 -6.2184 2.00000 142 -6.1724 2.00000 143 -6.0980 2.00000 144 -6.0877 2.00000 145 -5.9225 2.00000 146 -5.9207 2.00000 147 -5.7352 2.00000 148 -5.6925 2.00000 149 -5.3749 2.00000 150 -5.3382 2.00000 151 -5.1918 2.00000 152 -5.1688 2.00000 153 -4.9647 2.00000 154 -4.8841 2.00000 155 -4.8787 2.00000 156 -4.8343 2.00000 157 -4.7711 2.00000 158 -4.7119 2.00000 159 -4.6934 2.00000 160 -4.6020 2.00000 161 -4.6010 2.00000 162 -4.5808 2.00000 163 -4.4599 2.00000 164 -4.4575 2.00000 165 -4.3455 2.00000 166 -4.3162 2.00000 167 -4.1530 2.00000 168 -4.1380 2.00000 169 -3.8492 2.00000 170 -3.7626 2.00000 171 -3.7485 2.00000 172 -3.7319 2.00000 173 -3.6690 2.00000 174 -3.6267 2.00000 175 -3.5528 2.00000 176 -3.4967 2.00000 177 -3.4946 2.00000 178 -3.4543 2.00000 179 -3.4317 2.00000 180 -3.3697 2.00000 181 -3.2798 2.00000 182 -3.2698 2.00000 183 -3.2296 2.00000 184 -3.2291 2.00000 185 -3.2182 2.00000 186 -3.2051 2.00000 187 -3.1813 2.00000 188 -3.1585 2.00000 189 -3.1238 2.00000 190 -3.1000 2.00000 191 -3.0850 2.00000 192 -3.0007 2.00000 193 -2.9864 2.00000 194 -2.9836 2.00000 195 -2.9045 2.00000 196 -2.8659 2.00000 197 -2.8346 2.00000 198 -2.8243 2.00000 199 -2.8133 2.00000 200 -2.7536 2.00000 201 -2.7406 2.00000 202 -2.7058 2.00000 203 -2.5752 2.00000 204 -2.5540 2.00000 205 -2.5478 2.00000 206 -2.5115 2.00000 207 -2.5079 2.00000 208 -2.4964 2.00000 209 -2.3924 2.00000 210 -2.3685 2.00000 211 -2.3346 2.00000 212 -2.3205 2.00000 213 -2.2722 2.00000 214 -2.2471 2.00000 215 -2.2414 2.00000 216 -2.2402 2.00000 217 -2.1553 2.00000 218 -2.1371 2.00000 219 -2.0744 2.00000 220 -2.0337 2.00000 221 -1.9624 2.00000 222 -1.9559 2.00000 223 -1.9060 2.00000 224 -1.7820 2.00000 225 -1.7778 2.00000 226 -1.7570 2.00000 227 -1.7397 2.00000 228 -1.7161 2.00000 229 -1.6025 2.00000 230 -1.5920 2.00000 231 -1.5643 2.00000 232 -1.5500 2.00000 233 -1.5166 2.00000 234 -1.5090 2.00000 235 -1.4116 2.00000 236 -1.3956 2.00000 237 -1.3625 2.00000 238 -1.2887 2.00000 239 -1.2787 2.00000 240 -1.2498 2.00000 241 -1.2362 2.00000 242 -1.2205 2.00000 243 -1.2175 2.00000 244 -1.2082 2.00000 245 -1.1665 2.00000 246 -1.1209 2.00000 247 -1.1179 2.00000 248 -1.0941 2.00000 249 -1.0782 2.00000 250 -1.0691 2.00000 251 -1.0678 2.00000 252 -1.0002 2.00000 253 -0.9949 2.00000 254 -0.9718 2.00000 255 -0.9438 2.00000 256 -0.9396 2.00000 257 -0.9306 2.00000 258 -0.8959 2.00000 259 -0.8800 2.00000 260 -0.8748 2.00000 261 -0.8645 2.00000 262 -0.8556 2.00000 263 -0.8494 2.00000 264 -0.8287 2.00000 265 -0.8251 2.00000 266 -0.8064 2.00000 267 -0.7576 2.00000 268 -0.7235 2.00000 269 -0.7125 2.00000 270 -0.6944 2.00000 271 -0.6654 2.00000 272 -0.6569 2.00000 273 -0.6455 2.00000 274 -0.6354 2.00000 275 -0.5649 2.00000 276 -0.5477 2.00000 277 -0.5198 2.00000 278 -0.5121 2.00000 279 -0.3722 2.00000 280 -0.3505 2.00000 281 4.6465 0.00000 282 5.7769 0.00000 283 5.9869 0.00000 284 6.2800 0.00000 285 6.3808 0.00000 286 6.5854 0.00000 287 6.6110 0.00000 288 6.7076 0.00000 289 6.8804 0.00000 290 6.9185 0.00000 291 7.0956 0.00000 292 7.1429 0.00000 293 7.1531 0.00000 294 7.2192 0.00000 295 7.3113 0.00000 296 7.3183 0.00000 297 7.3749 0.00000 298 7.3752 0.00000 299 7.6465 0.00000 300 7.6754 0.00000 301 7.6859 0.00000 302 7.6959 0.00000 303 7.7594 0.00000 304 7.7800 0.00000 305 7.7851 0.00000 306 7.8203 0.00000 307 7.8288 0.00000 308 7.8827 0.00000 309 7.9227 0.00000 310 7.9789 0.00000 311 7.9980 0.00000 312 8.0088 0.00000 313 8.0114 0.00000 314 8.0629 0.00000 315 8.1209 0.00000 316 8.1328 0.00000 317 8.1430 0.00000 318 8.1578 0.00000 319 8.2178 0.00000 320 8.2460 0.00000 321 8.2796 0.00000 322 8.2878 0.00000 323 8.3340 0.00000 324 8.4126 0.00000 325 8.4218 0.00000 326 8.4347 0.00000 327 8.4448 0.00000 328 8.4790 0.00000 329 8.5217 0.00000 330 8.5947 0.00000 331 8.6497 0.00000 332 8.6628 0.00000 333 8.6727 0.00000 334 8.6988 0.00000 335 8.7458 0.00000 336 8.7809 0.00000 337 8.7999 0.00000 338 8.8134 0.00000 339 8.9229 0.00000 340 8.9433 0.00000 341 8.9529 0.00000 342 8.9650 0.00000 343 8.9698 0.00000 344 9.0035 0.00000 345 9.0465 0.00000 346 9.0966 0.00000 347 9.1245 0.00000 348 9.1684 0.00000 349 9.1790 0.00000 350 9.1853 0.00000 351 9.2270 0.00000 352 9.2673 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0177 2.00000 2 -28.0177 2.00000 3 -27.6284 2.00000 4 -27.6284 2.00000 5 -27.5422 2.00000 6 -27.5422 2.00000 7 -27.5357 2.00000 8 -27.5357 2.00000 9 -23.4891 2.00000 10 -23.4811 2.00000 11 -23.4201 2.00000 12 -23.4152 2.00000 13 -23.1090 2.00000 14 -23.1025 2.00000 15 -23.0498 2.00000 16 -23.0462 2.00000 17 -20.0402 2.00000 18 -20.0178 2.00000 19 -19.9499 2.00000 20 -19.9225 2.00000 21 -19.7997 2.00000 22 -19.7820 2.00000 23 -19.7470 2.00000 24 -19.7458 2.00000 25 -19.6774 2.00000 26 -19.6501 2.00000 27 -19.6331 2.00000 28 -19.6323 2.00000 29 -19.5786 2.00000 30 -19.5776 2.00000 31 -19.5591 2.00000 32 -19.5411 2.00000 33 -19.5308 2.00000 34 -19.5077 2.00000 35 -19.5042 2.00000 36 -19.4893 2.00000 37 -19.3210 2.00000 38 -19.2990 2.00000 39 -19.2533 2.00000 40 -19.2451 2.00000 41 -19.2380 2.00000 42 -19.2309 2.00000 43 -19.2027 2.00000 44 -19.2018 2.00000 45 -19.1922 2.00000 46 -19.1830 2.00000 47 -19.1273 2.00000 48 -19.1252 2.00000 49 -19.0893 2.00000 50 -19.0718 2.00000 51 -18.9448 2.00000 52 -18.9050 2.00000 53 -18.9047 2.00000 54 -18.8961 2.00000 55 -18.8662 2.00000 56 -18.8455 2.00000 57 -18.8436 2.00000 58 -18.8421 2.00000 59 -18.7935 2.00000 60 -18.7763 2.00000 61 -18.7393 2.00000 62 -18.7188 2.00000 63 -13.4441 2.00000 64 -13.4440 2.00000 65 -12.8888 2.00000 66 -12.8881 2.00000 67 -12.8483 2.00000 68 -12.8477 2.00000 69 -12.7451 2.00000 70 -12.7446 2.00000 71 -11.5304 2.00000 72 -11.5299 2.00000 73 -11.5219 2.00000 74 -11.5210 2.00000 75 -11.4903 2.00000 76 -11.4901 2.00000 77 -11.1694 2.00000 78 -11.1693 2.00000 79 -11.1451 2.00000 80 -11.1450 2.00000 81 -11.1326 2.00000 82 -11.1324 2.00000 83 -11.1187 2.00000 84 -11.1181 2.00000 85 -11.0890 2.00000 86 -11.0890 2.00000 87 -11.0618 2.00000 88 -11.0618 2.00000 89 -11.0377 2.00000 90 -11.0373 2.00000 91 -11.0334 2.00000 92 -11.0332 2.00000 93 -11.0226 2.00000 94 -11.0226 2.00000 95 -9.5116 2.00000 96 -9.3544 2.00000 97 -9.2945 2.00000 98 -9.1525 2.00000 99 -8.9769 2.00000 100 -8.8320 2.00000 101 -8.7578 2.00000 102 -8.6351 2.00000 103 -8.0959 2.00000 104 -7.9994 2.00000 105 -7.8371 2.00000 106 -7.7085 2.00000 107 -7.6947 2.00000 108 -7.6684 2.00000 109 -7.6610 2.00000 110 -7.6578 2.00000 111 -7.5636 2.00000 112 -7.5569 2.00000 113 -7.4836 2.00000 114 -7.4571 2.00000 115 -7.4477 2.00000 116 -7.4160 2.00000 117 -7.3780 2.00000 118 -7.3682 2.00000 119 -7.3387 2.00000 120 -7.3317 2.00000 121 -7.2346 2.00000 122 -7.1675 2.00000 123 -7.1657 2.00000 124 -7.0998 2.00000 125 -7.0255 2.00000 126 -6.9817 2.00000 127 -6.9715 2.00000 128 -6.9309 2.00000 129 -6.7544 2.00000 130 -6.7138 2.00000 131 -6.6734 2.00000 132 -6.6539 2.00000 133 -6.6226 2.00000 134 -6.5742 2.00000 135 -6.5688 2.00000 136 -6.5355 2.00000 137 -6.4237 2.00000 138 -6.3500 2.00000 139 -6.3193 2.00000 140 -6.2349 2.00000 141 -6.2293 2.00000 142 -6.1739 2.00000 143 -6.0926 2.00000 144 -6.0902 2.00000 145 -5.9308 2.00000 146 -5.9113 2.00000 147 -5.7258 2.00000 148 -5.7016 2.00000 149 -5.3648 2.00000 150 -5.3451 2.00000 151 -5.2143 2.00000 152 -5.1654 2.00000 153 -4.9340 2.00000 154 -4.9176 2.00000 155 -4.8386 2.00000 156 -4.8174 2.00000 157 -4.7572 2.00000 158 -4.7477 2.00000 159 -4.6437 2.00000 160 -4.6419 2.00000 161 -4.6018 2.00000 162 -4.5967 2.00000 163 -4.4584 2.00000 164 -4.4494 2.00000 165 -4.3430 2.00000 166 -4.3385 2.00000 167 -4.1615 2.00000 168 -4.1330 2.00000 169 -3.8605 2.00000 170 -3.7760 2.00000 171 -3.7305 2.00000 172 -3.7266 2.00000 173 -3.6593 2.00000 174 -3.6358 2.00000 175 -3.5675 2.00000 176 -3.5297 2.00000 177 -3.4664 2.00000 178 -3.4622 2.00000 179 -3.4261 2.00000 180 -3.3869 2.00000 181 -3.2813 2.00000 182 -3.2400 2.00000 183 -3.2338 2.00000 184 -3.2178 2.00000 185 -3.2066 2.00000 186 -3.1834 2.00000 187 -3.1741 2.00000 188 -3.1611 2.00000 189 -3.1454 2.00000 190 -3.0983 2.00000 191 -3.0807 2.00000 192 -3.0029 2.00000 193 -2.9953 2.00000 194 -2.9647 2.00000 195 -2.9290 2.00000 196 -2.8780 2.00000 197 -2.8721 2.00000 198 -2.8156 2.00000 199 -2.7843 2.00000 200 -2.7350 2.00000 201 -2.7271 2.00000 202 -2.7110 2.00000 203 -2.5605 2.00000 204 -2.5506 2.00000 205 -2.5351 2.00000 206 -2.5241 2.00000 207 -2.5129 2.00000 208 -2.5016 2.00000 209 -2.4038 2.00000 210 -2.3642 2.00000 211 -2.3226 2.00000 212 -2.3224 2.00000 213 -2.2785 2.00000 214 -2.2627 2.00000 215 -2.2226 2.00000 216 -2.2223 2.00000 217 -2.1492 2.00000 218 -2.1384 2.00000 219 -2.1288 2.00000 220 -2.0160 2.00000 221 -1.9628 2.00000 222 -1.9591 2.00000 223 -1.8938 2.00000 224 -1.7923 2.00000 225 -1.7868 2.00000 226 -1.7429 2.00000 227 -1.7404 2.00000 228 -1.7289 2.00000 229 -1.5999 2.00000 230 -1.5971 2.00000 231 -1.5492 2.00000 232 -1.5442 2.00000 233 -1.5281 2.00000 234 -1.4773 2.00000 235 -1.4211 2.00000 236 -1.4041 2.00000 237 -1.3577 2.00000 238 -1.2958 2.00000 239 -1.2873 2.00000 240 -1.2427 2.00000 241 -1.2419 2.00000 242 -1.2219 2.00000 243 -1.2059 2.00000 244 -1.1956 2.00000 245 -1.1662 2.00000 246 -1.1388 2.00000 247 -1.1155 2.00000 248 -1.1053 2.00000 249 -1.0802 2.00000 250 -1.0550 2.00000 251 -1.0392 2.00000 252 -1.0369 2.00000 253 -1.0066 2.00000 254 -0.9711 2.00000 255 -0.9560 2.00000 256 -0.9299 2.00000 257 -0.9291 2.00000 258 -0.9100 2.00000 259 -0.9095 2.00000 260 -0.8766 2.00000 261 -0.8747 2.00000 262 -0.8347 2.00000 263 -0.8173 2.00000 264 -0.8090 2.00000 265 -0.7961 2.00000 266 -0.7877 2.00000 267 -0.7763 2.00000 268 -0.7313 2.00000 269 -0.7121 2.00000 270 -0.7110 2.00000 271 -0.6695 2.00000 272 -0.6591 2.00000 273 -0.6477 2.00000 274 -0.6438 2.00000 275 -0.5678 2.00000 276 -0.5559 2.00000 277 -0.5502 2.00000 278 -0.4518 2.00000 279 -0.3821 2.00000 280 -0.3662 2.00000 281 4.9950 0.00000 282 5.1708 0.00000 283 6.1009 0.00000 284 6.1659 0.00000 285 6.4124 0.00000 286 6.5738 0.00000 287 6.6224 0.00000 288 6.7895 0.00000 289 6.9462 0.00000 290 7.0691 0.00000 291 7.1037 0.00000 292 7.1881 0.00000 293 7.2640 0.00000 294 7.2714 0.00000 295 7.3209 0.00000 296 7.3695 0.00000 297 7.3884 0.00000 298 7.4809 0.00000 299 7.5621 0.00000 300 7.5629 0.00000 301 7.6170 0.00000 302 7.6570 0.00000 303 7.7103 0.00000 304 7.7460 0.00000 305 7.7726 0.00000 306 7.8105 0.00000 307 7.8863 0.00000 308 7.9063 0.00000 309 7.9066 0.00000 310 7.9251 0.00000 311 7.9817 0.00000 312 7.9878 0.00000 313 8.0216 0.00000 314 8.0373 0.00000 315 8.0840 0.00000 316 8.1069 0.00000 317 8.1339 0.00000 318 8.1714 0.00000 319 8.2179 0.00000 320 8.2541 0.00000 321 8.2892 0.00000 322 8.2904 0.00000 323 8.3397 0.00000 324 8.3904 0.00000 325 8.4275 0.00000 326 8.4463 0.00000 327 8.4606 0.00000 328 8.4719 0.00000 329 8.5239 0.00000 330 8.5398 0.00000 331 8.5906 0.00000 332 8.6176 0.00000 333 8.6549 0.00000 334 8.7313 0.00000 335 8.7383 0.00000 336 8.8155 0.00000 337 8.8184 0.00000 338 8.8411 0.00000 339 8.8817 0.00000 340 8.9426 0.00000 341 8.9564 0.00000 342 8.9611 0.00000 343 8.9673 0.00000 344 9.0086 0.00000 345 9.0354 0.00000 346 9.0511 0.00000 347 9.1359 0.00000 348 9.1637 0.00000 349 9.2035 0.00000 350 9.2111 0.00000 351 9.2316 0.00000 352 9.2924 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0177 2.00000 2 -28.0177 2.00000 3 -27.6284 2.00000 4 -27.6284 2.00000 5 -27.5422 2.00000 6 -27.5422 2.00000 7 -27.5357 2.00000 8 -27.5356 2.00000 9 -23.4884 2.00000 10 -23.4819 2.00000 11 -23.4209 2.00000 12 -23.4143 2.00000 13 -23.1095 2.00000 14 -23.1020 2.00000 15 -23.0493 2.00000 16 -23.0468 2.00000 17 -20.0410 2.00000 18 -20.0169 2.00000 19 -19.9501 2.00000 20 -19.9222 2.00000 21 -19.7982 2.00000 22 -19.7820 2.00000 23 -19.7485 2.00000 24 -19.7459 2.00000 25 -19.6777 2.00000 26 -19.6478 2.00000 27 -19.6349 2.00000 28 -19.6339 2.00000 29 -19.5793 2.00000 30 -19.5762 2.00000 31 -19.5630 2.00000 32 -19.5419 2.00000 33 -19.5238 2.00000 34 -19.5098 2.00000 35 -19.5060 2.00000 36 -19.4881 2.00000 37 -19.3169 2.00000 38 -19.3013 2.00000 39 -19.2592 2.00000 40 -19.2408 2.00000 41 -19.2389 2.00000 42 -19.2320 2.00000 43 -19.2056 2.00000 44 -19.2009 2.00000 45 -19.1878 2.00000 46 -19.1850 2.00000 47 -19.1316 2.00000 48 -19.1174 2.00000 49 -19.0852 2.00000 50 -19.0782 2.00000 51 -18.9449 2.00000 52 -18.9053 2.00000 53 -18.9040 2.00000 54 -18.8970 2.00000 55 -18.8667 2.00000 56 -18.8445 2.00000 57 -18.8429 2.00000 58 -18.8429 2.00000 59 -18.7934 2.00000 60 -18.7763 2.00000 61 -18.7396 2.00000 62 -18.7188 2.00000 63 -13.4449 2.00000 64 -13.4433 2.00000 65 -12.8914 2.00000 66 -12.8855 2.00000 67 -12.8493 2.00000 68 -12.8464 2.00000 69 -12.7466 2.00000 70 -12.7432 2.00000 71 -11.5308 2.00000 72 -11.5297 2.00000 73 -11.5217 2.00000 74 -11.5212 2.00000 75 -11.4903 2.00000 76 -11.4901 2.00000 77 -11.1717 2.00000 78 -11.1663 2.00000 79 -11.1438 2.00000 80 -11.1423 2.00000 81 -11.1389 2.00000 82 -11.1334 2.00000 83 -11.1177 2.00000 84 -11.1161 2.00000 85 -11.0902 2.00000 86 -11.0891 2.00000 87 -11.0643 2.00000 88 -11.0593 2.00000 89 -11.0397 2.00000 90 -11.0345 2.00000 91 -11.0343 2.00000 92 -11.0324 2.00000 93 -11.0237 2.00000 94 -11.0218 2.00000 95 -9.5172 2.00000 96 -9.3359 2.00000 97 -9.2971 2.00000 98 -9.1440 2.00000 99 -8.9931 2.00000 100 -8.8229 2.00000 101 -8.8136 2.00000 102 -8.5840 2.00000 103 -8.1023 2.00000 104 -7.9866 2.00000 105 -7.8422 2.00000 106 -7.7394 2.00000 107 -7.6913 2.00000 108 -7.6651 2.00000 109 -7.6612 2.00000 110 -7.6450 2.00000 111 -7.6166 2.00000 112 -7.4883 2.00000 113 -7.4796 2.00000 114 -7.4486 2.00000 115 -7.4392 2.00000 116 -7.4089 2.00000 117 -7.4085 2.00000 118 -7.3627 2.00000 119 -7.3310 2.00000 120 -7.3184 2.00000 121 -7.2332 2.00000 122 -7.2011 2.00000 123 -7.1957 2.00000 124 -7.0982 2.00000 125 -7.0325 2.00000 126 -6.9730 2.00000 127 -6.9411 2.00000 128 -6.8905 2.00000 129 -6.8325 2.00000 130 -6.7400 2.00000 131 -6.6427 2.00000 132 -6.6394 2.00000 133 -6.6220 2.00000 134 -6.5686 2.00000 135 -6.5517 2.00000 136 -6.5406 2.00000 137 -6.4080 2.00000 138 -6.3829 2.00000 139 -6.3165 2.00000 140 -6.2335 2.00000 141 -6.2260 2.00000 142 -6.1688 2.00000 143 -6.1017 2.00000 144 -6.0842 2.00000 145 -5.9411 2.00000 146 -5.8997 2.00000 147 -5.7166 2.00000 148 -5.7100 2.00000 149 -5.3952 2.00000 150 -5.2985 2.00000 151 -5.2356 2.00000 152 -5.1627 2.00000 153 -4.9646 2.00000 154 -4.9032 2.00000 155 -4.8156 2.00000 156 -4.8103 2.00000 157 -4.7696 2.00000 158 -4.6981 2.00000 159 -4.6825 2.00000 160 -4.6217 2.00000 161 -4.6195 2.00000 162 -4.5887 2.00000 163 -4.5284 2.00000 164 -4.3883 2.00000 165 -4.3556 2.00000 166 -4.3451 2.00000 167 -4.1665 2.00000 168 -4.1277 2.00000 169 -3.8758 2.00000 170 -3.7535 2.00000 171 -3.7487 2.00000 172 -3.7193 2.00000 173 -3.6649 2.00000 174 -3.6513 2.00000 175 -3.5342 2.00000 176 -3.5184 2.00000 177 -3.4931 2.00000 178 -3.4428 2.00000 179 -3.4160 2.00000 180 -3.4044 2.00000 181 -3.2969 2.00000 182 -3.2662 2.00000 183 -3.2441 2.00000 184 -3.2177 2.00000 185 -3.1929 2.00000 186 -3.1822 2.00000 187 -3.1663 2.00000 188 -3.1582 2.00000 189 -3.1088 2.00000 190 -3.0977 2.00000 191 -3.0906 2.00000 192 -3.0307 2.00000 193 -3.0096 2.00000 194 -2.9530 2.00000 195 -2.9072 2.00000 196 -2.8759 2.00000 197 -2.8476 2.00000 198 -2.8007 2.00000 199 -2.7925 2.00000 200 -2.7487 2.00000 201 -2.7224 2.00000 202 -2.6959 2.00000 203 -2.5784 2.00000 204 -2.5586 2.00000 205 -2.5421 2.00000 206 -2.5276 2.00000 207 -2.5052 2.00000 208 -2.4835 2.00000 209 -2.4159 2.00000 210 -2.3642 2.00000 211 -2.3394 2.00000 212 -2.2949 2.00000 213 -2.2869 2.00000 214 -2.2685 2.00000 215 -2.2157 2.00000 216 -2.2133 2.00000 217 -2.1923 2.00000 218 -2.1192 2.00000 219 -2.0661 2.00000 220 -2.0432 2.00000 221 -1.9691 2.00000 222 -1.9508 2.00000 223 -1.9085 2.00000 224 -1.8039 2.00000 225 -1.7853 2.00000 226 -1.7731 2.00000 227 -1.7409 2.00000 228 -1.7166 2.00000 229 -1.6045 2.00000 230 -1.5818 2.00000 231 -1.5539 2.00000 232 -1.5340 2.00000 233 -1.5337 2.00000 234 -1.4701 2.00000 235 -1.4159 2.00000 236 -1.3990 2.00000 237 -1.3750 2.00000 238 -1.2930 2.00000 239 -1.2758 2.00000 240 -1.2751 2.00000 241 -1.2532 2.00000 242 -1.2180 2.00000 243 -1.2053 2.00000 244 -1.2007 2.00000 245 -1.1572 2.00000 246 -1.1527 2.00000 247 -1.1051 2.00000 248 -1.1014 2.00000 249 -1.0793 2.00000 250 -1.0667 2.00000 251 -1.0357 2.00000 252 -1.0156 2.00000 253 -0.9854 2.00000 254 -0.9821 2.00000 255 -0.9342 2.00000 256 -0.9338 2.00000 257 -0.9257 2.00000 258 -0.9119 2.00000 259 -0.9091 2.00000 260 -0.9086 2.00000 261 -0.8729 2.00000 262 -0.8452 2.00000 263 -0.8292 2.00000 264 -0.8101 2.00000 265 -0.8073 2.00000 266 -0.7737 2.00000 267 -0.7664 2.00000 268 -0.7269 2.00000 269 -0.6932 2.00000 270 -0.6925 2.00000 271 -0.6876 2.00000 272 -0.6601 2.00000 273 -0.6574 2.00000 274 -0.6425 2.00000 275 -0.5764 2.00000 276 -0.5536 2.00000 277 -0.5486 2.00000 278 -0.4728 2.00000 279 -0.3775 2.00000 280 -0.3513 2.00000 281 5.1759 0.00000 282 5.3883 0.00000 283 5.4389 0.00000 284 5.9728 0.00000 285 6.5131 0.00000 286 6.6595 0.00000 287 6.8567 0.00000 288 6.9215 0.00000 289 6.9666 0.00000 290 7.1307 0.00000 291 7.1369 0.00000 292 7.1413 0.00000 293 7.2344 0.00000 294 7.3417 0.00000 295 7.3498 0.00000 296 7.3861 0.00000 297 7.4052 0.00000 298 7.4558 0.00000 299 7.4823 0.00000 300 7.5450 0.00000 301 7.5561 0.00000 302 7.7177 0.00000 303 7.7563 0.00000 304 7.7573 0.00000 305 7.7663 0.00000 306 7.7946 0.00000 307 7.8359 0.00000 308 7.8944 0.00000 309 7.9411 0.00000 310 7.9458 0.00000 311 7.9483 0.00000 312 7.9538 0.00000 313 8.0466 0.00000 314 8.0471 0.00000 315 8.0508 0.00000 316 8.1139 0.00000 317 8.1386 0.00000 318 8.1412 0.00000 319 8.1698 0.00000 320 8.2390 0.00000 321 8.2437 0.00000 322 8.2454 0.00000 323 8.4077 0.00000 324 8.4354 0.00000 325 8.4386 0.00000 326 8.4461 0.00000 327 8.4668 0.00000 328 8.4700 0.00000 329 8.5467 0.00000 330 8.5768 0.00000 331 8.6197 0.00000 332 8.6752 0.00000 333 8.6843 0.00000 334 8.7657 0.00000 335 8.7691 0.00000 336 8.7857 0.00000 337 8.8057 0.00000 338 8.8104 0.00000 339 8.8209 0.00000 340 8.8497 0.00000 341 8.8765 0.00000 342 8.9040 0.00000 343 8.9156 0.00000 344 9.0438 0.00000 345 9.0553 0.00000 346 9.0563 0.00000 347 9.0637 0.00000 348 9.0864 0.00000 349 9.1128 0.00000 350 9.2276 0.00000 351 9.2285 0.00000 352 9.2620 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0177 2.00000 2 -28.0177 2.00000 3 -27.6285 2.00000 4 -27.6283 2.00000 5 -27.5422 2.00000 6 -27.5422 2.00000 7 -27.5358 2.00000 8 -27.5357 2.00000 9 -23.4896 2.00000 10 -23.4801 2.00000 11 -23.4191 2.00000 12 -23.4159 2.00000 13 -23.1087 2.00000 14 -23.1034 2.00000 15 -23.0504 2.00000 16 -23.0457 2.00000 17 -20.0470 2.00000 18 -20.0244 2.00000 19 -19.9443 2.00000 20 -19.9146 2.00000 21 -19.7966 2.00000 22 -19.7882 2.00000 23 -19.7451 2.00000 24 -19.7415 2.00000 25 -19.6728 2.00000 26 -19.6546 2.00000 27 -19.6333 2.00000 28 -19.6299 2.00000 29 -19.5792 2.00000 30 -19.5758 2.00000 31 -19.5631 2.00000 32 -19.5477 2.00000 33 -19.5357 2.00000 34 -19.5105 2.00000 35 -19.5027 2.00000 36 -19.4733 2.00000 37 -19.3208 2.00000 38 -19.2955 2.00000 39 -19.2495 2.00000 40 -19.2486 2.00000 41 -19.2373 2.00000 42 -19.2292 2.00000 43 -19.2012 2.00000 44 -19.2011 2.00000 45 -19.1996 2.00000 46 -19.1704 2.00000 47 -19.1262 2.00000 48 -19.1230 2.00000 49 -19.1034 2.00000 50 -19.0714 2.00000 51 -18.9444 2.00000 52 -18.9070 2.00000 53 -18.9054 2.00000 54 -18.8982 2.00000 55 -18.8658 2.00000 56 -18.8461 2.00000 57 -18.8450 2.00000 58 -18.8448 2.00000 59 -18.7929 2.00000 60 -18.7754 2.00000 61 -18.7390 2.00000 62 -18.7187 2.00000 63 -13.4473 2.00000 64 -13.4469 2.00000 65 -12.8932 2.00000 66 -12.8875 2.00000 67 -12.8399 2.00000 68 -12.8387 2.00000 69 -12.7468 2.00000 70 -12.7425 2.00000 71 -11.5311 2.00000 72 -11.5305 2.00000 73 -11.5227 2.00000 74 -11.5208 2.00000 75 -11.4929 2.00000 76 -11.4924 2.00000 77 -11.1726 2.00000 78 -11.1669 2.00000 79 -11.1447 2.00000 80 -11.1417 2.00000 81 -11.1382 2.00000 82 -11.1339 2.00000 83 -11.1182 2.00000 84 -11.1174 2.00000 85 -11.0905 2.00000 86 -11.0881 2.00000 87 -11.0644 2.00000 88 -11.0595 2.00000 89 -11.0382 2.00000 90 -11.0354 2.00000 91 -11.0349 2.00000 92 -11.0330 2.00000 93 -11.0239 2.00000 94 -11.0215 2.00000 95 -9.4864 2.00000 96 -9.2953 2.00000 97 -9.2690 2.00000 98 -9.0887 2.00000 99 -9.0462 2.00000 100 -8.8443 2.00000 101 -8.8420 2.00000 102 -8.6867 2.00000 103 -8.0745 2.00000 104 -8.0075 2.00000 105 -7.8935 2.00000 106 -7.7145 2.00000 107 -7.7081 2.00000 108 -7.6738 2.00000 109 -7.6654 2.00000 110 -7.6458 2.00000 111 -7.6030 2.00000 112 -7.5151 2.00000 113 -7.4877 2.00000 114 -7.4712 2.00000 115 -7.4365 2.00000 116 -7.4306 2.00000 117 -7.3927 2.00000 118 -7.3304 2.00000 119 -7.3268 2.00000 120 -7.3033 2.00000 121 -7.2743 2.00000 122 -7.2061 2.00000 123 -7.1271 2.00000 124 -7.0859 2.00000 125 -7.0319 2.00000 126 -6.9290 2.00000 127 -6.9222 2.00000 128 -6.9120 2.00000 129 -6.7445 2.00000 130 -6.7377 2.00000 131 -6.6568 2.00000 132 -6.6553 2.00000 133 -6.6078 2.00000 134 -6.6032 2.00000 135 -6.5642 2.00000 136 -6.5128 2.00000 137 -6.4154 2.00000 138 -6.3381 2.00000 139 -6.2747 2.00000 140 -6.2625 2.00000 141 -6.2625 2.00000 142 -6.1599 2.00000 143 -6.1324 2.00000 144 -6.1130 2.00000 145 -5.9317 2.00000 146 -5.9118 2.00000 147 -5.7343 2.00000 148 -5.6883 2.00000 149 -5.3788 2.00000 150 -5.3101 2.00000 151 -5.1693 2.00000 152 -5.1488 2.00000 153 -4.9990 2.00000 154 -4.8965 2.00000 155 -4.8652 2.00000 156 -4.8113 2.00000 157 -4.7938 2.00000 158 -4.7003 2.00000 159 -4.6852 2.00000 160 -4.6330 2.00000 161 -4.6166 2.00000 162 -4.6012 2.00000 163 -4.4885 2.00000 164 -4.3836 2.00000 165 -4.3220 2.00000 166 -4.2823 2.00000 167 -4.2419 2.00000 168 -4.2134 2.00000 169 -3.8307 2.00000 170 -3.8305 2.00000 171 -3.7867 2.00000 172 -3.6916 2.00000 173 -3.6244 2.00000 174 -3.5985 2.00000 175 -3.5309 2.00000 176 -3.4839 2.00000 177 -3.3861 2.00000 178 -3.3787 2.00000 179 -3.3643 2.00000 180 -3.2961 2.00000 181 -3.2819 2.00000 182 -3.2786 2.00000 183 -3.2172 2.00000 184 -3.2069 2.00000 185 -3.2065 2.00000 186 -3.1848 2.00000 187 -3.1558 2.00000 188 -3.1509 2.00000 189 -3.1421 2.00000 190 -3.1354 2.00000 191 -3.0715 2.00000 192 -3.0591 2.00000 193 -3.0371 2.00000 194 -2.9841 2.00000 195 -2.9294 2.00000 196 -2.9217 2.00000 197 -2.8856 2.00000 198 -2.8664 2.00000 199 -2.8130 2.00000 200 -2.7601 2.00000 201 -2.7542 2.00000 202 -2.6727 2.00000 203 -2.6141 2.00000 204 -2.5971 2.00000 205 -2.5956 2.00000 206 -2.5907 2.00000 207 -2.5219 2.00000 208 -2.5082 2.00000 209 -2.3871 2.00000 210 -2.3746 2.00000 211 -2.3420 2.00000 212 -2.3339 2.00000 213 -2.2491 2.00000 214 -2.2486 2.00000 215 -2.2159 2.00000 216 -2.1921 2.00000 217 -2.1601 2.00000 218 -2.0568 2.00000 219 -2.0054 2.00000 220 -2.0032 2.00000 221 -1.9568 2.00000 222 -1.9503 2.00000 223 -1.8658 2.00000 224 -1.7889 2.00000 225 -1.7642 2.00000 226 -1.7599 2.00000 227 -1.7552 2.00000 228 -1.7542 2.00000 229 -1.5737 2.00000 230 -1.5688 2.00000 231 -1.5513 2.00000 232 -1.5499 2.00000 233 -1.5269 2.00000 234 -1.4942 2.00000 235 -1.4377 2.00000 236 -1.4131 2.00000 237 -1.3621 2.00000 238 -1.3179 2.00000 239 -1.2892 2.00000 240 -1.2497 2.00000 241 -1.2217 2.00000 242 -1.2142 2.00000 243 -1.2090 2.00000 244 -1.2074 2.00000 245 -1.1699 2.00000 246 -1.1446 2.00000 247 -1.1055 2.00000 248 -1.0879 2.00000 249 -1.0795 2.00000 250 -1.0562 2.00000 251 -1.0198 2.00000 252 -1.0179 2.00000 253 -0.9989 2.00000 254 -0.9542 2.00000 255 -0.9459 2.00000 256 -0.9428 2.00000 257 -0.9303 2.00000 258 -0.9292 2.00000 259 -0.9077 2.00000 260 -0.9013 2.00000 261 -0.8709 2.00000 262 -0.8613 2.00000 263 -0.8562 2.00000 264 -0.8357 2.00000 265 -0.8249 2.00000 266 -0.7966 2.00000 267 -0.7631 2.00000 268 -0.7417 2.00000 269 -0.7332 2.00000 270 -0.7328 2.00000 271 -0.7204 2.00000 272 -0.6567 2.00000 273 -0.6397 2.00000 274 -0.6358 2.00000 275 -0.5664 2.00000 276 -0.5468 2.00000 277 -0.5350 2.00000 278 -0.5060 2.00000 279 -0.3754 2.00000 280 -0.3437 2.00000 281 5.2012 0.00000 282 5.4667 0.00000 283 6.2151 0.00000 284 6.2161 0.00000 285 6.3527 0.00000 286 6.4093 0.00000 287 6.5488 0.00000 288 6.7532 0.00000 289 6.7918 0.00000 290 6.8767 0.00000 291 7.0265 0.00000 292 7.0740 0.00000 293 7.1305 0.00000 294 7.1385 0.00000 295 7.2425 0.00000 296 7.2957 0.00000 297 7.3347 0.00000 298 7.3659 0.00000 299 7.4009 0.00000 300 7.6027 0.00000 301 7.6103 0.00000 302 7.6238 0.00000 303 7.7412 0.00000 304 7.7635 0.00000 305 7.7883 0.00000 306 7.8509 0.00000 307 7.8721 0.00000 308 7.9397 0.00000 309 7.9649 0.00000 310 8.0290 0.00000 311 8.0382 0.00000 312 8.0392 0.00000 313 8.0737 0.00000 314 8.0925 0.00000 315 8.1131 0.00000 316 8.1451 0.00000 317 8.2258 0.00000 318 8.2323 0.00000 319 8.2538 0.00000 320 8.2789 0.00000 321 8.3203 0.00000 322 8.3668 0.00000 323 8.3731 0.00000 324 8.3812 0.00000 325 8.5102 0.00000 326 8.5171 0.00000 327 8.5324 0.00000 328 8.5409 0.00000 329 8.5449 0.00000 330 8.5706 0.00000 331 8.6085 0.00000 332 8.7531 0.00000 333 8.7583 0.00000 334 8.7616 0.00000 335 8.7674 0.00000 336 8.7845 0.00000 337 8.8109 0.00000 338 8.8738 0.00000 339 8.8799 0.00000 340 8.9237 0.00000 341 8.9352 0.00000 342 8.9450 0.00000 343 8.9849 0.00000 344 9.0177 0.00000 345 9.0566 0.00000 346 9.0885 0.00000 347 9.1170 0.00000 348 9.1370 0.00000 349 9.1468 0.00000 350 9.1531 0.00000 351 9.2384 0.00000 352 9.2681 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0177 2.00000 2 -28.0177 2.00000 3 -27.6284 2.00000 4 -27.6284 2.00000 5 -27.5422 2.00000 6 -27.5422 2.00000 7 -27.5357 2.00000 8 -27.5357 2.00000 9 -23.4889 2.00000 10 -23.4809 2.00000 11 -23.4200 2.00000 12 -23.4150 2.00000 13 -23.1093 2.00000 14 -23.1028 2.00000 15 -23.0499 2.00000 16 -23.0463 2.00000 17 -20.0468 2.00000 18 -20.0248 2.00000 19 -19.9441 2.00000 20 -19.9154 2.00000 21 -19.7950 2.00000 22 -19.7875 2.00000 23 -19.7450 2.00000 24 -19.7442 2.00000 25 -19.6714 2.00000 26 -19.6555 2.00000 27 -19.6329 2.00000 28 -19.6313 2.00000 29 -19.5782 2.00000 30 -19.5776 2.00000 31 -19.5664 2.00000 32 -19.5442 2.00000 33 -19.5355 2.00000 34 -19.5074 2.00000 35 -19.5067 2.00000 36 -19.4728 2.00000 37 -19.3173 2.00000 38 -19.2986 2.00000 39 -19.2532 2.00000 40 -19.2447 2.00000 41 -19.2378 2.00000 42 -19.2306 2.00000 43 -19.2048 2.00000 44 -19.2008 2.00000 45 -19.1952 2.00000 46 -19.1730 2.00000 47 -19.1274 2.00000 48 -19.1204 2.00000 49 -19.0970 2.00000 50 -19.0766 2.00000 51 -18.9457 2.00000 52 -18.9071 2.00000 53 -18.9047 2.00000 54 -18.8985 2.00000 55 -18.8663 2.00000 56 -18.8457 2.00000 57 -18.8455 2.00000 58 -18.8438 2.00000 59 -18.7930 2.00000 60 -18.7757 2.00000 61 -18.7391 2.00000 62 -18.7188 2.00000 63 -13.4473 2.00000 64 -13.4469 2.00000 65 -12.8906 2.00000 66 -12.8903 2.00000 67 -12.8396 2.00000 68 -12.8389 2.00000 69 -12.7446 2.00000 70 -12.7444 2.00000 71 -11.5312 2.00000 72 -11.5307 2.00000 73 -11.5221 2.00000 74 -11.5213 2.00000 75 -11.4928 2.00000 76 -11.4925 2.00000 77 -11.1702 2.00000 78 -11.1701 2.00000 79 -11.1451 2.00000 80 -11.1448 2.00000 81 -11.1328 2.00000 82 -11.1326 2.00000 83 -11.1199 2.00000 84 -11.1193 2.00000 85 -11.0889 2.00000 86 -11.0889 2.00000 87 -11.0620 2.00000 88 -11.0618 2.00000 89 -11.0370 2.00000 90 -11.0367 2.00000 91 -11.0343 2.00000 92 -11.0341 2.00000 93 -11.0227 2.00000 94 -11.0225 2.00000 95 -9.4861 2.00000 96 -9.2951 2.00000 97 -9.2679 2.00000 98 -9.0919 2.00000 99 -9.0373 2.00000 100 -8.8553 2.00000 101 -8.8420 2.00000 102 -8.6829 2.00000 103 -8.0705 2.00000 104 -8.0117 2.00000 105 -7.8913 2.00000 106 -7.7219 2.00000 107 -7.7173 2.00000 108 -7.6692 2.00000 109 -7.6502 2.00000 110 -7.6412 2.00000 111 -7.5781 2.00000 112 -7.5729 2.00000 113 -7.5121 2.00000 114 -7.4537 2.00000 115 -7.4367 2.00000 116 -7.3845 2.00000 117 -7.3778 2.00000 118 -7.3614 2.00000 119 -7.3194 2.00000 120 -7.3024 2.00000 121 -7.2634 2.00000 122 -7.2066 2.00000 123 -7.1385 2.00000 124 -7.0744 2.00000 125 -7.0650 2.00000 126 -6.9203 2.00000 127 -6.9087 2.00000 128 -6.8953 2.00000 129 -6.7798 2.00000 130 -6.7340 2.00000 131 -6.6831 2.00000 132 -6.6719 2.00000 133 -6.5981 2.00000 134 -6.5750 2.00000 135 -6.5533 2.00000 136 -6.5316 2.00000 137 -6.3970 2.00000 138 -6.3052 2.00000 139 -6.3000 2.00000 140 -6.2691 2.00000 141 -6.2583 2.00000 142 -6.1512 2.00000 143 -6.1491 2.00000 144 -6.1125 2.00000 145 -5.9273 2.00000 146 -5.9150 2.00000 147 -5.7204 2.00000 148 -5.7035 2.00000 149 -5.3543 2.00000 150 -5.3196 2.00000 151 -5.1773 2.00000 152 -5.1675 2.00000 153 -4.9565 2.00000 154 -4.9531 2.00000 155 -4.8234 2.00000 156 -4.8025 2.00000 157 -4.7744 2.00000 158 -4.7481 2.00000 159 -4.6612 2.00000 160 -4.6345 2.00000 161 -4.6247 2.00000 162 -4.6062 2.00000 163 -4.4480 2.00000 164 -4.4377 2.00000 165 -4.3204 2.00000 166 -4.2895 2.00000 167 -4.2480 2.00000 168 -4.2066 2.00000 169 -3.8363 2.00000 170 -3.8326 2.00000 171 -3.7837 2.00000 172 -3.6807 2.00000 173 -3.6158 2.00000 174 -3.6100 2.00000 175 -3.5360 2.00000 176 -3.4718 2.00000 177 -3.3832 2.00000 178 -3.3687 2.00000 179 -3.3528 2.00000 180 -3.3260 2.00000 181 -3.3006 2.00000 182 -3.2636 2.00000 183 -3.2325 2.00000 184 -3.2263 2.00000 185 -3.1986 2.00000 186 -3.1754 2.00000 187 -3.1711 2.00000 188 -3.1344 2.00000 189 -3.1249 2.00000 190 -3.1132 2.00000 191 -3.0800 2.00000 192 -3.0587 2.00000 193 -3.0335 2.00000 194 -2.9793 2.00000 195 -2.9291 2.00000 196 -2.9038 2.00000 197 -2.8726 2.00000 198 -2.8640 2.00000 199 -2.7796 2.00000 200 -2.7739 2.00000 201 -2.7487 2.00000 202 -2.7427 2.00000 203 -2.6181 2.00000 204 -2.6150 2.00000 205 -2.5929 2.00000 206 -2.5734 2.00000 207 -2.5222 2.00000 208 -2.5106 2.00000 209 -2.3778 2.00000 210 -2.3465 2.00000 211 -2.3381 2.00000 212 -2.3379 2.00000 213 -2.2637 2.00000 214 -2.2568 2.00000 215 -2.1975 2.00000 216 -2.1927 2.00000 217 -2.1730 2.00000 218 -2.0730 2.00000 219 -2.0295 2.00000 220 -1.9752 2.00000 221 -1.9630 2.00000 222 -1.9418 2.00000 223 -1.8723 2.00000 224 -1.7823 2.00000 225 -1.7766 2.00000 226 -1.7724 2.00000 227 -1.7647 2.00000 228 -1.7482 2.00000 229 -1.5807 2.00000 230 -1.5626 2.00000 231 -1.5553 2.00000 232 -1.5451 2.00000 233 -1.5012 2.00000 234 -1.4879 2.00000 235 -1.4420 2.00000 236 -1.4078 2.00000 237 -1.3671 2.00000 238 -1.3273 2.00000 239 -1.2867 2.00000 240 -1.2441 2.00000 241 -1.2228 2.00000 242 -1.2176 2.00000 243 -1.2100 2.00000 244 -1.2049 2.00000 245 -1.1592 2.00000 246 -1.1485 2.00000 247 -1.1237 2.00000 248 -1.0820 2.00000 249 -1.0809 2.00000 250 -1.0510 2.00000 251 -1.0264 2.00000 252 -1.0125 2.00000 253 -1.0059 2.00000 254 -0.9758 2.00000 255 -0.9510 2.00000 256 -0.9410 2.00000 257 -0.9299 2.00000 258 -0.9201 2.00000 259 -0.9128 2.00000 260 -0.9009 2.00000 261 -0.8583 2.00000 262 -0.8547 2.00000 263 -0.8373 2.00000 264 -0.8223 2.00000 265 -0.8073 2.00000 266 -0.7976 2.00000 267 -0.7797 2.00000 268 -0.7348 2.00000 269 -0.7337 2.00000 270 -0.7330 2.00000 271 -0.7178 2.00000 272 -0.6666 2.00000 273 -0.6501 2.00000 274 -0.6406 2.00000 275 -0.5725 2.00000 276 -0.5693 2.00000 277 -0.5551 2.00000 278 -0.4485 2.00000 279 -0.3780 2.00000 280 -0.3645 2.00000 281 5.3726 0.00000 282 5.6921 0.00000 283 5.7856 0.00000 284 5.8705 0.00000 285 6.4100 0.00000 286 6.4651 0.00000 287 6.5919 0.00000 288 6.7206 0.00000 289 6.7568 0.00000 290 6.9058 0.00000 291 7.1033 0.00000 292 7.1133 0.00000 293 7.1385 0.00000 294 7.2641 0.00000 295 7.2676 0.00000 296 7.3816 0.00000 297 7.3837 0.00000 298 7.4682 0.00000 299 7.4995 0.00000 300 7.5210 0.00000 301 7.5866 0.00000 302 7.6567 0.00000 303 7.6699 0.00000 304 7.8002 0.00000 305 7.8347 0.00000 306 7.8480 0.00000 307 7.8726 0.00000 308 7.9056 0.00000 309 7.9195 0.00000 310 7.9546 0.00000 311 8.0144 0.00000 312 8.0168 0.00000 313 8.0634 0.00000 314 8.1155 0.00000 315 8.1161 0.00000 316 8.1492 0.00000 317 8.1861 0.00000 318 8.1928 0.00000 319 8.2498 0.00000 320 8.2696 0.00000 321 8.3618 0.00000 322 8.3689 0.00000 323 8.3963 0.00000 324 8.4009 0.00000 325 8.4546 0.00000 326 8.4584 0.00000 327 8.5125 0.00000 328 8.5150 0.00000 329 8.5504 0.00000 330 8.5756 0.00000 331 8.6264 0.00000 332 8.6467 0.00000 333 8.6958 0.00000 334 8.7091 0.00000 335 8.7579 0.00000 336 8.7816 0.00000 337 8.8096 0.00000 338 8.8373 0.00000 339 8.8477 0.00000 340 8.9433 0.00000 341 8.9523 0.00000 342 9.0080 0.00000 343 9.0278 0.00000 344 9.0406 0.00000 345 9.0870 0.00000 346 9.1046 0.00000 347 9.1494 0.00000 348 9.1576 0.00000 349 9.1654 0.00000 350 9.1782 0.00000 351 9.2071 0.00000 352 9.2854 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0177 2.00000 2 -28.0177 2.00000 3 -27.6284 2.00000 4 -27.6284 2.00000 5 -27.5422 2.00000 6 -27.5422 2.00000 7 -27.5358 2.00000 8 -27.5357 2.00000 9 -23.4881 2.00000 10 -23.4817 2.00000 11 -23.4209 2.00000 12 -23.4142 2.00000 13 -23.1098 2.00000 14 -23.1023 2.00000 15 -23.0494 2.00000 16 -23.0469 2.00000 17 -20.0477 2.00000 18 -20.0238 2.00000 19 -19.9445 2.00000 20 -19.9148 2.00000 21 -19.7935 2.00000 22 -19.7878 2.00000 23 -19.7470 2.00000 24 -19.7443 2.00000 25 -19.6696 2.00000 26 -19.6566 2.00000 27 -19.6326 2.00000 28 -19.6321 2.00000 29 -19.5794 2.00000 30 -19.5762 2.00000 31 -19.5680 2.00000 32 -19.5415 2.00000 33 -19.5362 2.00000 34 -19.5088 2.00000 35 -19.5069 2.00000 36 -19.4721 2.00000 37 -19.3131 2.00000 38 -19.3010 2.00000 39 -19.2591 2.00000 40 -19.2396 2.00000 41 -19.2389 2.00000 42 -19.2314 2.00000 43 -19.2077 2.00000 44 -19.1990 2.00000 45 -19.1919 2.00000 46 -19.1765 2.00000 47 -19.1305 2.00000 48 -19.1120 2.00000 49 -19.0942 2.00000 50 -19.0819 2.00000 51 -18.9449 2.00000 52 -18.9070 2.00000 53 -18.9059 2.00000 54 -18.8990 2.00000 55 -18.8669 2.00000 56 -18.8458 2.00000 57 -18.8446 2.00000 58 -18.8434 2.00000 59 -18.7928 2.00000 60 -18.7758 2.00000 61 -18.7393 2.00000 62 -18.7188 2.00000 63 -13.4478 2.00000 64 -13.4464 2.00000 65 -12.8928 2.00000 66 -12.8880 2.00000 67 -12.8408 2.00000 68 -12.8376 2.00000 69 -12.7468 2.00000 70 -12.7423 2.00000 71 -11.5312 2.00000 72 -11.5308 2.00000 73 -11.5235 2.00000 74 -11.5200 2.00000 75 -11.4928 2.00000 76 -11.4925 2.00000 77 -11.1725 2.00000 78 -11.1671 2.00000 79 -11.1443 2.00000 80 -11.1422 2.00000 81 -11.1390 2.00000 82 -11.1334 2.00000 83 -11.1193 2.00000 84 -11.1167 2.00000 85 -11.0901 2.00000 86 -11.0890 2.00000 87 -11.0647 2.00000 88 -11.0591 2.00000 89 -11.0385 2.00000 90 -11.0357 2.00000 91 -11.0350 2.00000 92 -11.0327 2.00000 93 -11.0239 2.00000 94 -11.0213 2.00000 95 -9.4857 2.00000 96 -9.2945 2.00000 97 -9.2659 2.00000 98 -9.0954 2.00000 99 -9.0304 2.00000 100 -8.8567 2.00000 101 -8.8512 2.00000 102 -8.6782 2.00000 103 -8.0748 2.00000 104 -8.0047 2.00000 105 -7.8902 2.00000 106 -7.7458 2.00000 107 -7.7072 2.00000 108 -7.6620 2.00000 109 -7.6567 2.00000 110 -7.6326 2.00000 111 -7.6182 2.00000 112 -7.5059 2.00000 113 -7.5041 2.00000 114 -7.4706 2.00000 115 -7.4357 2.00000 116 -7.4171 2.00000 117 -7.3795 2.00000 118 -7.3282 2.00000 119 -7.3212 2.00000 120 -7.3136 2.00000 121 -7.2627 2.00000 122 -7.1883 2.00000 123 -7.1632 2.00000 124 -7.1015 2.00000 125 -7.0290 2.00000 126 -6.9087 2.00000 127 -6.9085 2.00000 128 -6.8953 2.00000 129 -6.7998 2.00000 130 -6.7511 2.00000 131 -6.6490 2.00000 132 -6.6443 2.00000 133 -6.6399 2.00000 134 -6.6340 2.00000 135 -6.5310 2.00000 136 -6.5056 2.00000 137 -6.3831 2.00000 138 -6.3062 2.00000 139 -6.2996 2.00000 140 -6.2673 2.00000 141 -6.2580 2.00000 142 -6.1780 2.00000 143 -6.1292 2.00000 144 -6.1114 2.00000 145 -5.9434 2.00000 146 -5.8939 2.00000 147 -5.7223 2.00000 148 -5.7107 2.00000 149 -5.3682 2.00000 150 -5.2641 2.00000 151 -5.2134 2.00000 152 -5.1633 2.00000 153 -4.9810 2.00000 154 -4.9464 2.00000 155 -4.8402 2.00000 156 -4.8017 2.00000 157 -4.7800 2.00000 158 -4.6789 2.00000 159 -4.6788 2.00000 160 -4.6412 2.00000 161 -4.6226 2.00000 162 -4.6046 2.00000 163 -4.4940 2.00000 164 -4.4196 2.00000 165 -4.3138 2.00000 166 -4.2976 2.00000 167 -4.2444 2.00000 168 -4.2112 2.00000 169 -3.8369 2.00000 170 -3.8266 2.00000 171 -3.7944 2.00000 172 -3.6761 2.00000 173 -3.6296 2.00000 174 -3.6048 2.00000 175 -3.4982 2.00000 176 -3.4647 2.00000 177 -3.3980 2.00000 178 -3.3611 2.00000 179 -3.3600 2.00000 180 -3.3203 2.00000 181 -3.2892 2.00000 182 -3.2887 2.00000 183 -3.2500 2.00000 184 -3.2137 2.00000 185 -3.1860 2.00000 186 -3.1810 2.00000 187 -3.1500 2.00000 188 -3.1310 2.00000 189 -3.1099 2.00000 190 -3.1082 2.00000 191 -3.0946 2.00000 192 -3.0696 2.00000 193 -3.0271 2.00000 194 -3.0074 2.00000 195 -2.9419 2.00000 196 -2.9330 2.00000 197 -2.8646 2.00000 198 -2.8304 2.00000 199 -2.7826 2.00000 200 -2.7583 2.00000 201 -2.7409 2.00000 202 -2.7382 2.00000 203 -2.6247 2.00000 204 -2.6132 2.00000 205 -2.6002 2.00000 206 -2.5626 2.00000 207 -2.5162 2.00000 208 -2.5019 2.00000 209 -2.4164 2.00000 210 -2.3445 2.00000 211 -2.3330 2.00000 212 -2.3226 2.00000 213 -2.2789 2.00000 214 -2.2465 2.00000 215 -2.2115 2.00000 216 -2.1789 2.00000 217 -2.1635 2.00000 218 -2.0872 2.00000 219 -1.9926 2.00000 220 -1.9914 2.00000 221 -1.9809 2.00000 222 -1.9519 2.00000 223 -1.8755 2.00000 224 -1.8057 2.00000 225 -1.7746 2.00000 226 -1.7644 2.00000 227 -1.7622 2.00000 228 -1.7569 2.00000 229 -1.5744 2.00000 230 -1.5572 2.00000 231 -1.5547 2.00000 232 -1.5480 2.00000 233 -1.4893 2.00000 234 -1.4851 2.00000 235 -1.4342 2.00000 236 -1.4044 2.00000 237 -1.3687 2.00000 238 -1.3133 2.00000 239 -1.2763 2.00000 240 -1.2747 2.00000 241 -1.2429 2.00000 242 -1.2397 2.00000 243 -1.2148 2.00000 244 -1.1999 2.00000 245 -1.1746 2.00000 246 -1.1627 2.00000 247 -1.1087 2.00000 248 -1.0988 2.00000 249 -1.0667 2.00000 250 -1.0313 2.00000 251 -1.0277 2.00000 252 -1.0076 2.00000 253 -0.9833 2.00000 254 -0.9478 2.00000 255 -0.9460 2.00000 256 -0.9381 2.00000 257 -0.9248 2.00000 258 -0.9098 2.00000 259 -0.8974 2.00000 260 -0.8917 2.00000 261 -0.8837 2.00000 262 -0.8817 2.00000 263 -0.8701 2.00000 264 -0.8312 2.00000 265 -0.8177 2.00000 266 -0.7760 2.00000 267 -0.7742 2.00000 268 -0.7398 2.00000 269 -0.7203 2.00000 270 -0.7110 2.00000 271 -0.7059 2.00000 272 -0.6911 2.00000 273 -0.6493 2.00000 274 -0.6412 2.00000 275 -0.5819 2.00000 276 -0.5814 2.00000 277 -0.5481 2.00000 278 -0.4697 2.00000 279 -0.3667 2.00000 280 -0.3541 2.00000 281 5.4578 0.00000 282 5.7189 0.00000 283 5.9416 0.00000 284 5.9655 0.00000 285 6.0522 0.00000 286 6.2219 0.00000 287 6.3346 0.00000 288 6.7352 0.00000 289 6.9998 0.00000 290 7.0016 0.00000 291 7.1498 0.00000 292 7.2072 0.00000 293 7.2166 0.00000 294 7.2636 0.00000 295 7.3342 0.00000 296 7.3859 0.00000 297 7.3946 0.00000 298 7.4197 0.00000 299 7.4548 0.00000 300 7.5754 0.00000 301 7.6340 0.00000 302 7.6581 0.00000 303 7.7464 0.00000 304 7.7518 0.00000 305 7.7878 0.00000 306 7.8481 0.00000 307 7.8740 0.00000 308 7.8923 0.00000 309 7.9409 0.00000 310 7.9628 0.00000 311 8.0031 0.00000 312 8.0464 0.00000 313 8.0680 0.00000 314 8.0975 0.00000 315 8.1398 0.00000 316 8.1575 0.00000 317 8.1729 0.00000 318 8.2177 0.00000 319 8.2230 0.00000 320 8.2388 0.00000 321 8.2916 0.00000 322 8.3329 0.00000 323 8.3487 0.00000 324 8.3667 0.00000 325 8.4294 0.00000 326 8.4365 0.00000 327 8.4541 0.00000 328 8.5490 0.00000 329 8.5577 0.00000 330 8.6368 0.00000 331 8.6384 0.00000 332 8.7065 0.00000 333 8.7188 0.00000 334 8.7502 0.00000 335 8.7691 0.00000 336 8.7880 0.00000 337 8.7916 0.00000 338 8.8744 0.00000 339 8.8802 0.00000 340 8.8851 0.00000 341 8.9180 0.00000 342 8.9276 0.00000 343 8.9794 0.00000 344 9.0329 0.00000 345 9.0458 0.00000 346 9.0926 0.00000 347 9.1873 0.00000 348 9.1877 0.00000 349 9.2089 0.00000 350 9.2133 0.00000 351 9.2460 0.00000 352 9.2868 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.145 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.145 -2.156 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.734 0.000 -0.000 -16.488 0.000 -0.000 -0.001 -0.001 0.000 -16.736 0.001 0.000 -16.490 0.001 -0.001 -0.001 -0.000 0.001 -16.736 -0.000 0.001 -16.490 0.000 0.000 -16.488 0.000 -0.000 -16.238 0.000 -0.000 -0.001 -0.001 0.000 -16.490 0.001 0.000 -16.241 0.001 -0.001 -0.001 -0.000 0.001 -16.490 -0.000 0.001 -16.240 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.019 0.025 0.000 0.000 0.000 -0.001 0.000 -0.006 0.222 0.000 0.090 0.016 0.000 -0.078 -0.003 0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 3.374 0.000 0.000 -1.347 0.000 0.000 0.034 0.010 0.000 0.000 0.000 -0.018 0.090 0.000 3.246 -0.005 0.000 -1.250 0.013 0.000 0.000 0.034 -0.014 -0.006 -0.025 0.016 0.000 -0.005 3.304 0.000 0.012 -1.295 0.000 0.000 -0.019 -0.009 -0.009 0.000 0.000 -1.347 0.000 0.000 1.331 0.000 0.000 -0.027 -0.009 0.000 0.000 0.000 0.019 -0.078 0.000 -1.250 0.012 0.000 1.262 -0.020 0.000 0.000 -0.028 0.014 0.006 0.025 -0.003 0.000 0.013 -1.295 0.000 -0.020 1.296 0.000 0.000 0.014 0.009 0.010 0.000 0.000 0.034 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.001 0.000 0.034 -0.019 0.000 -0.028 0.014 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.014 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.006 -0.009 0.000 0.006 0.010 0.000 0.000 -0.002 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2994112 Edisp (eV): -12.68158 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.47029 1159.47029 1159.47029 Ewald -5361.80043 -8309.00740 -7335.74560 -0.00000 0.00000 416.39587 Hartree 5878.22216 3872.65875 4321.40140 0.00000 0.00007 275.37619 E(xc) -2509.71362 -2514.22255 -2511.27262 0.00014 0.00002 1.24733 Local -8803.70814 -4055.83065 -5286.82775 0.00178 -0.00006 -665.41973 n-local -688.30014 -696.53196 -689.00657 -0.01479 -0.00023 -1.63533 augment 157.21190 170.05684 156.69318 -0.00192 -0.00022 -0.93730 Kinetic 10182.09446 10388.55593 10199.10438 0.06247 0.00070 -25.09778 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.78226 -14.78886 -13.49810 -0.00000 0.00000 0.26561 ------------------------------------------------------------------------------------- Total -0.30578 0.36039 0.31860 0.00000 0.00000 0.19486 in kB -0.32897 0.38772 0.34276 0.00000 0.00000 0.20964 external pressure = 0.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1489.24 direct lattice vectors reciprocal lattice vectors 19.725798719 0.000000000 -0.106337049 0.050720024 -0.062479013 0.004636128 9.862899360 8.002687282 -0.053168524 0.000000000 0.124958025 0.000000000 -0.862750249 0.000000000 9.438633684 0.000571419 0.000000000 0.105999769 length of vectors 19.726085336 12.701283967 9.477982054 0.080607950 0.124958025 0.106001309 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.128E-04 0.515E+02 0.127E+03 0.131E-10 -.520E+02 0.571E+00 0.000E+00 0.514E+00 -.378E-02 0.353E-06 0.702E-03 0.128E+03 -.128E-04 -.515E+02 -.127E+03 -.107E-10 0.520E+02 -.571E+00 0.000E+00 -.514E+00 0.378E-02 -.353E-06 -.702E-03 -.133E+03 -.563E-05 0.559E+02 0.132E+03 0.698E-11 -.562E+02 0.787E+00 0.000E+00 0.306E+00 0.401E-02 -.202E-06 0.261E-02 0.133E+03 0.563E-05 -.559E+02 -.132E+03 0.132E-10 0.562E+02 -.787E+00 0.000E+00 -.306E+00 -.401E-02 0.202E-06 -.261E-02 -.342E+02 -.766E+02 -.648E+02 0.336E+02 0.760E+02 0.654E+02 0.463E+00 0.600E+00 -.487E+00 -.757E-03 0.330E-03 -.449E-02 0.342E+02 -.766E+02 0.648E+02 -.336E+02 0.760E+02 -.654E+02 -.463E+00 0.600E+00 0.487E+00 0.757E-03 0.330E-03 0.449E-02 0.342E+02 0.766E+02 0.648E+02 -.336E+02 -.760E+02 -.654E+02 -.463E+00 -.600E+00 0.487E+00 0.757E-03 -.330E-03 0.449E-02 -.342E+02 0.766E+02 -.648E+02 0.336E+02 -.760E+02 0.654E+02 0.463E+00 -.600E+00 -.487E+00 -.757E-03 -.330E-03 -.449E-02 -.705E-12 -.665E-13 -.209E-11 0.289E-12 0.179E-12 -.200E-12 -.252E-28 0.000E+00 0.101E-27 0.397E-12 -.570E-12 -.138E-12 0.279E-13 0.130E-12 0.333E-13 0.756E-12 0.119E-11 -.140E-12 0.186E-27 0.000E+00 0.000E+00 -.425E-12 -.109E-11 -.862E-12 -.740E-13 -.357E-13 -.135E-13 -.207E-12 0.123E-12 -.432E-12 0.110E-27 0.000E+00 0.000E+00 0.635E-13 0.790E-12 0.595E-12 -.406E-12 -.313E-12 0.189E-11 -.759E-13 -.252E-12 0.222E-12 -.391E-27 0.000E+00 0.000E+00 -.170E-12 -.175E-12 0.713E-12 -.186E+01 0.207E+01 0.492E+01 0.182E+01 -.195E+01 -.543E+01 0.585E-01 -.957E-01 0.464E+00 -.262E-03 0.967E-03 0.150E-02 0.186E+01 0.207E+01 -.492E+01 -.182E+01 -.195E+01 0.543E+01 -.585E-01 -.957E-01 -.464E+00 0.262E-03 0.967E-03 -.150E-02 0.186E+01 -.207E+01 -.492E+01 -.182E+01 0.195E+01 0.543E+01 -.585E-01 0.957E-01 -.464E+00 0.262E-03 -.967E-03 -.150E-02 -.186E+01 -.207E+01 0.492E+01 0.182E+01 0.195E+01 -.543E+01 0.585E-01 0.957E-01 0.464E+00 -.262E-03 -.967E-03 0.150E-02 -.585E+02 -.116E+01 -.264E+01 0.575E+02 -.530E+00 0.355E+01 0.106E+01 0.174E+01 -.946E+00 0.410E-03 0.284E-02 -.437E-03 0.585E+02 -.116E+01 0.264E+01 -.575E+02 -.530E+00 -.355E+01 -.106E+01 0.174E+01 0.946E+00 -.411E-03 0.284E-02 0.437E-03 0.585E+02 0.116E+01 0.264E+01 -.575E+02 0.530E+00 -.355E+01 -.106E+01 -.174E+01 0.946E+00 -.410E-03 -.284E-02 0.437E-03 -.585E+02 0.116E+01 -.264E+01 0.575E+02 0.530E+00 0.355E+01 0.106E+01 -.174E+01 -.946E+00 0.411E-03 -.284E-02 -.437E-03 0.448E+02 0.321E+01 0.974E+01 -.471E+02 -.233E+01 -.939E+01 0.229E+01 -.889E+00 -.362E+00 -.259E-02 0.115E-02 0.169E-02 -.448E+02 0.321E+01 -.974E+01 0.471E+02 -.233E+01 0.939E+01 -.229E+01 -.889E+00 0.362E+00 0.259E-02 0.115E-02 -.169E-02 -.448E+02 -.321E+01 -.974E+01 0.471E+02 0.233E+01 0.939E+01 -.229E+01 0.889E+00 0.362E+00 0.259E-02 -.115E-02 -.169E-02 0.448E+02 -.321E+01 0.974E+01 -.471E+02 0.233E+01 -.939E+01 0.229E+01 0.889E+00 -.362E+00 -.259E-02 -.115E-02 0.169E-02 0.177E+02 -.627E-05 -.557E+02 -.181E+02 -.363E-11 0.559E+02 0.416E+00 0.542E-19 -.233E+00 0.563E-03 -.329E-06 0.868E-02 -.177E+02 0.627E-05 0.557E+02 0.181E+02 0.784E-11 -.559E+02 -.416E+00 -.542E-19 0.233E+00 -.563E-03 0.329E-06 -.868E-02 0.308E+02 -.696E-05 0.767E+02 -.313E+02 -.621E-11 -.773E+02 0.530E+00 0.000E+00 0.640E+00 0.144E-03 -.907E-07 0.505E-02 -.308E+02 0.696E-05 -.767E+02 0.313E+02 0.813E-11 0.773E+02 -.530E+00 0.000E+00 -.640E+00 -.144E-03 0.907E-07 -.505E-02 0.203E+02 -.804E+02 0.300E+02 -.205E+02 0.806E+02 -.304E+02 0.243E+00 -.123E+00 0.339E+00 -.277E-03 0.112E-02 0.166E-02 -.203E+02 -.804E+02 -.300E+02 0.205E+02 0.806E+02 0.304E+02 -.243E+00 -.123E+00 -.339E+00 0.277E-03 0.112E-02 -.166E-02 -.203E+02 0.804E+02 -.300E+02 0.205E+02 -.806E+02 0.304E+02 -.243E+00 0.123E+00 -.339E+00 0.277E-03 -.112E-02 -.166E-02 0.203E+02 0.804E+02 0.300E+02 -.205E+02 -.806E+02 -.304E+02 0.243E+00 0.123E+00 0.339E+00 -.277E-03 -.112E-02 0.166E-02 0.286E+02 -.214E+03 0.977E+02 -.387E+02 0.250E+03 -.118E+03 0.101E+02 -.354E+02 0.198E+02 0.180E-02 0.958E-03 -.213E-02 -.286E+02 -.214E+03 -.977E+02 0.387E+02 0.250E+03 0.118E+03 -.101E+02 -.354E+02 -.198E+02 -.180E-02 0.958E-03 0.213E-02 -.286E+02 0.214E+03 -.977E+02 0.387E+02 -.250E+03 0.118E+03 -.101E+02 0.354E+02 -.198E+02 -.180E-02 -.958E-03 0.213E-02 0.286E+02 0.214E+03 0.977E+02 -.387E+02 -.250E+03 -.118E+03 0.101E+02 0.354E+02 0.198E+02 0.180E-02 -.958E-03 -.213E-02 0.348E+01 0.224E+03 0.116E+03 -.124E+02 -.259E+03 -.138E+03 0.900E+01 0.357E+02 0.221E+02 -.364E-02 0.179E-02 0.300E-02 -.348E+01 0.224E+03 -.116E+03 0.124E+02 -.259E+03 0.138E+03 -.900E+01 0.357E+02 -.221E+02 0.364E-02 0.179E-02 -.300E-02 -.348E+01 -.224E+03 -.116E+03 0.124E+02 0.259E+03 0.138E+03 -.900E+01 -.357E+02 -.221E+02 0.364E-02 -.179E-02 -.300E-02 0.348E+01 -.224E+03 0.116E+03 -.124E+02 0.259E+03 -.138E+03 0.900E+01 -.357E+02 0.221E+02 -.364E-02 -.179E-02 0.300E-02 0.333E+02 0.246E+01 -.238E+03 -.477E+02 -.328E+01 0.280E+03 0.144E+02 0.803E+00 -.417E+02 0.979E-03 0.318E-02 -.294E-02 -.333E+02 0.246E+01 0.238E+03 0.477E+02 -.328E+01 -.280E+03 -.144E+02 0.803E+00 0.417E+02 -.979E-03 0.318E-02 0.294E-02 -.333E+02 -.246E+01 0.238E+03 0.477E+02 0.328E+01 -.280E+03 -.144E+02 -.803E+00 0.417E+02 -.979E-03 -.318E-02 0.294E-02 0.333E+02 -.246E+01 -.238E+03 -.477E+02 0.328E+01 0.280E+03 0.144E+02 -.803E+00 -.417E+02 0.979E-03 -.318E-02 -.294E-02 -.142E+02 -.201E+03 0.106E+03 0.582E+01 0.235E+03 -.124E+03 0.845E+01 -.339E+02 0.176E+02 0.202E-03 -.561E-03 0.194E-02 0.142E+02 -.201E+03 -.106E+03 -.582E+01 0.235E+03 0.124E+03 -.845E+01 -.339E+02 -.176E+02 -.203E-03 -.561E-03 -.194E-02 0.142E+02 0.201E+03 -.106E+03 -.582E+01 -.235E+03 0.124E+03 -.845E+01 0.339E+02 -.176E+02 -.202E-03 0.561E-03 -.194E-02 -.142E+02 0.201E+03 0.106E+03 0.582E+01 -.235E+03 -.124E+03 0.845E+01 0.339E+02 0.176E+02 0.203E-03 0.561E-03 0.194E-02 0.186E+02 0.197E+03 0.108E+03 -.295E+02 -.231E+03 -.126E+03 0.109E+02 0.331E+02 0.178E+02 0.401E-02 0.158E-02 0.234E-02 -.186E+02 0.197E+03 -.108E+03 0.295E+02 -.231E+03 0.126E+03 -.109E+02 0.331E+02 -.178E+02 -.401E-02 0.158E-02 -.234E-02 -.186E+02 -.197E+03 -.108E+03 0.295E+02 0.231E+03 0.126E+03 -.109E+02 -.331E+02 -.178E+02 -.401E-02 -.158E-02 -.234E-02 0.186E+02 -.197E+03 0.108E+03 -.295E+02 0.231E+03 -.126E+03 0.109E+02 -.331E+02 0.178E+02 0.401E-02 -.158E-02 0.234E-02 0.323E+02 -.163E+01 -.217E+03 -.445E+02 0.283E+01 0.256E+03 0.122E+02 -.117E+01 -.386E+02 0.347E-02 0.333E-02 0.391E-02 -.323E+02 -.163E+01 0.217E+03 0.445E+02 0.283E+01 -.256E+03 -.122E+02 -.117E+01 0.386E+02 -.347E-02 0.333E-02 -.391E-02 -.323E+02 0.163E+01 0.217E+03 0.445E+02 -.283E+01 -.256E+03 -.122E+02 0.117E+01 0.386E+02 -.347E-02 -.333E-02 -.391E-02 0.323E+02 0.163E+01 -.217E+03 -.445E+02 -.283E+01 0.256E+03 0.122E+02 0.117E+01 -.386E+02 0.347E-02 -.333E-02 0.391E-02 -.247E+03 -.490E+02 -.999E+01 0.287E+03 0.555E+02 0.137E+02 -.405E+02 -.648E+01 -.372E+01 -.113E-02 0.201E-02 0.691E-03 0.247E+03 -.490E+02 0.999E+01 -.287E+03 0.555E+02 -.137E+02 0.405E+02 -.648E+01 0.372E+01 0.113E-02 0.201E-02 -.691E-03 0.247E+03 0.490E+02 0.999E+01 -.287E+03 -.555E+02 -.137E+02 0.405E+02 0.648E+01 0.372E+01 0.113E-02 -.201E-02 -.691E-03 -.247E+03 0.490E+02 -.999E+01 0.287E+03 -.555E+02 0.137E+02 -.405E+02 0.648E+01 -.372E+01 -.113E-02 -.201E-02 0.691E-03 -.270E+03 0.181E+02 -.115E+00 0.317E+03 -.192E+02 0.857E+00 -.470E+02 0.114E+01 -.766E+00 -.219E-03 0.224E-02 0.114E-02 0.270E+03 0.181E+02 0.115E+00 -.317E+03 -.192E+02 -.857E+00 0.470E+02 0.114E+01 0.766E+00 0.219E-03 0.224E-02 -.114E-02 0.270E+03 -.181E+02 0.115E+00 -.317E+03 0.192E+02 -.857E+00 0.470E+02 -.114E+01 0.766E+00 0.219E-03 -.224E-02 -.114E-02 -.270E+03 -.181E+02 -.115E+00 0.317E+03 0.192E+02 0.857E+00 -.470E+02 -.114E+01 -.766E+00 -.219E-03 -.224E-02 0.114E-02 -.318E+01 0.104E-04 -.115E+03 -.106E+02 0.105E-11 0.823E+02 0.139E+02 0.000E+00 0.331E+02 -.758E-02 -.210E-06 0.780E-02 0.318E+01 -.104E-04 0.115E+03 0.106E+02 0.327E-11 -.823E+02 -.139E+02 0.000E+00 -.331E+02 0.758E-02 0.210E-06 -.780E-02 0.125E+01 0.404E-05 -.110E+03 -.587E+01 0.162E-11 0.772E+02 0.465E+01 -.271E-19 0.327E+02 0.182E-02 0.108E-07 -.268E-02 -.125E+01 -.404E-05 0.110E+03 0.587E+01 0.839E-12 -.772E+02 -.465E+01 0.271E-19 -.327E+02 -.182E-02 -.108E-07 0.268E-02 0.228E+02 0.534E+02 0.432E+00 -.279E+02 -.212E+02 -.105E+02 0.509E+01 -.322E+02 0.101E+02 0.361E-02 0.122E-02 -.704E-03 -.228E+02 0.534E+02 -.432E+00 0.279E+02 -.212E+02 0.105E+02 -.509E+01 -.322E+02 -.101E+02 -.361E-02 0.122E-02 0.704E-03 -.228E+02 -.534E+02 -.432E+00 0.279E+02 0.212E+02 0.105E+02 -.509E+01 0.322E+02 -.101E+02 -.361E-02 -.122E-02 0.704E-03 0.228E+02 -.534E+02 0.432E+00 -.279E+02 0.212E+02 -.105E+02 0.509E+01 0.322E+02 0.101E+02 0.361E-02 -.122E-02 -.704E-03 0.183E+02 -.105E+03 0.151E+03 -.535E+02 0.985E+02 -.170E+03 0.353E+02 0.674E+01 0.184E+02 -.617E-03 0.382E-02 0.460E-02 -.183E+02 -.105E+03 -.151E+03 0.535E+02 0.985E+02 0.170E+03 -.353E+02 0.674E+01 -.184E+02 0.616E-03 0.382E-02 -.461E-02 -.183E+02 0.105E+03 -.151E+03 0.535E+02 -.985E+02 0.170E+03 -.353E+02 -.674E+01 -.184E+02 0.617E-03 -.382E-02 -.460E-02 0.183E+02 0.105E+03 0.151E+03 -.535E+02 -.985E+02 -.170E+03 0.353E+02 -.674E+01 0.184E+02 -.616E-03 -.382E-02 0.461E-02 0.244E+02 0.123E+03 0.702E+02 -.618E+02 -.113E+03 -.662E+02 0.374E+02 -.100E+02 -.399E+01 0.519E-02 0.995E-02 -.177E-01 -.244E+02 0.123E+03 -.702E+02 0.618E+02 -.113E+03 0.662E+02 -.374E+02 -.100E+02 0.399E+01 -.519E-02 0.995E-02 0.177E-01 -.244E+02 -.123E+03 -.702E+02 0.618E+02 0.113E+03 0.662E+02 -.374E+02 0.100E+02 0.399E+01 -.519E-02 -.995E-02 0.177E-01 0.244E+02 -.123E+03 0.702E+02 -.618E+02 0.113E+03 -.662E+02 0.374E+02 0.100E+02 -.399E+01 0.519E-02 -.995E-02 -.177E-01 -.181E+02 0.350E+02 -.285E+02 0.391E+02 -.130E+02 0.411E+02 -.210E+02 -.221E+02 -.127E+02 0.986E-03 0.279E-02 0.296E-02 0.181E+02 0.350E+02 0.285E+02 -.391E+02 -.130E+02 -.411E+02 0.210E+02 -.221E+02 0.127E+02 -.986E-03 0.279E-02 -.296E-02 0.181E+02 -.350E+02 0.285E+02 -.391E+02 0.130E+02 -.411E+02 0.210E+02 0.221E+02 0.127E+02 -.986E-03 -.279E-02 -.296E-02 -.181E+02 -.350E+02 -.285E+02 0.391E+02 0.130E+02 0.411E+02 -.210E+02 0.221E+02 -.127E+02 0.986E-03 -.279E-02 0.296E-02 0.315E+02 0.194E-04 -.512E+02 -.596E+02 0.458E-11 0.284E+02 0.282E+02 0.000E+00 0.228E+02 0.626E-02 0.102E-06 -.155E-01 -.315E+02 -.194E-04 0.512E+02 0.596E+02 -.177E-12 -.284E+02 -.282E+02 0.000E+00 -.228E+02 -.626E-02 -.102E-06 0.155E-01 -.714E+02 0.659E-05 -.369E+02 0.792E+02 -.384E-12 0.384E+02 -.782E+01 0.424E-21 -.151E+01 0.608E-03 -.589E-07 0.945E-03 0.714E+02 -.659E-05 0.369E+02 -.792E+02 0.110E-11 -.384E+02 0.782E+01 -.424E-21 0.151E+01 -.608E-03 0.589E-07 -.945E-03 0.327E+02 0.757E-06 -.907E+02 -.367E+02 0.527E-13 0.981E+02 0.405E+01 0.000E+00 -.739E+01 -.651E-04 -.208E-07 0.536E-03 -.327E+02 -.757E-06 0.907E+02 0.367E+02 0.426E-12 -.981E+02 -.405E+01 0.000E+00 0.739E+01 0.651E-04 0.208E-07 -.536E-03 -.531E+02 0.431E-05 -.379E+02 0.598E+02 0.582E-12 0.406E+02 -.676E+01 0.000E+00 -.269E+01 -.667E-04 0.835E-08 -.809E-03 0.531E+02 -.431E-05 0.379E+02 -.598E+02 -.701E-13 -.406E+02 0.676E+01 0.000E+00 0.269E+01 0.667E-04 -.835E-08 0.809E-03 0.473E+02 0.955E-06 -.899E+02 -.524E+02 0.277E-12 0.966E+02 0.510E+01 -.847E-21 -.670E+01 0.207E-03 -.632E-08 -.739E-03 -.473E+02 -.955E-06 0.899E+02 0.524E+02 0.287E-12 -.966E+02 -.510E+01 0.847E-21 0.670E+01 -.207E-03 0.632E-08 0.739E-03 -.366E+02 0.275E+02 -.480E+02 0.411E+02 -.295E+02 0.532E+02 -.445E+01 0.195E+01 -.512E+01 0.590E-04 0.175E-03 -.685E-03 0.366E+02 0.275E+02 0.480E+02 -.411E+02 -.295E+02 -.532E+02 0.445E+01 0.195E+01 0.512E+01 -.590E-04 0.175E-03 0.685E-03 0.366E+02 -.275E+02 0.480E+02 -.411E+02 0.295E+02 -.532E+02 0.445E+01 -.195E+01 0.512E+01 -.590E-04 -.175E-03 0.685E-03 -.366E+02 -.275E+02 -.480E+02 0.411E+02 0.295E+02 0.532E+02 -.445E+01 -.195E+01 -.512E+01 0.590E-04 -.175E-03 -.685E-03 0.406E+02 0.657E+02 0.193E+02 -.448E+02 -.719E+02 -.211E+02 0.420E+01 0.613E+01 0.181E+01 0.243E-03 0.275E-03 -.188E-03 -.406E+02 0.657E+02 -.193E+02 0.448E+02 -.719E+02 0.211E+02 -.420E+01 0.613E+01 -.181E+01 -.243E-03 0.275E-03 0.188E-03 -.406E+02 -.657E+02 -.193E+02 0.448E+02 0.719E+02 0.211E+02 -.420E+01 -.613E+01 -.181E+01 -.243E-03 -.275E-03 0.188E-03 0.406E+02 -.657E+02 0.193E+02 -.448E+02 0.719E+02 -.211E+02 0.420E+01 -.613E+01 0.181E+01 0.243E-03 -.275E-03 -.188E-03 -.623E+02 -.184E+02 0.458E+02 0.692E+02 0.180E+02 -.494E+02 -.694E+01 0.343E+00 0.354E+01 -.803E-04 0.351E-03 0.499E-03 0.623E+02 -.184E+02 -.458E+02 -.692E+02 0.180E+02 0.494E+02 0.694E+01 0.343E+00 -.354E+01 0.803E-04 0.351E-03 -.499E-03 0.623E+02 0.184E+02 -.458E+02 -.692E+02 -.180E+02 0.494E+02 0.694E+01 -.343E+00 -.354E+01 0.803E-04 -.351E-03 -.499E-03 -.623E+02 0.184E+02 0.458E+02 0.692E+02 -.180E+02 -.494E+02 -.694E+01 -.343E+00 0.354E+01 -.803E-04 -.351E-03 0.499E-03 -.195E+02 -.456E+02 -.240E+02 0.209E+02 0.492E+02 0.309E+02 -.132E+01 -.358E+01 -.686E+01 -.109E-03 0.203E-03 0.625E-03 0.195E+02 -.456E+02 0.240E+02 -.209E+02 0.492E+02 -.309E+02 0.132E+01 -.358E+01 0.686E+01 0.109E-03 0.203E-03 -.625E-03 0.195E+02 0.456E+02 0.240E+02 -.209E+02 -.492E+02 -.309E+02 0.132E+01 0.358E+01 0.686E+01 0.109E-03 -.203E-03 -.625E-03 -.195E+02 0.456E+02 -.240E+02 0.209E+02 -.492E+02 0.309E+02 -.132E+01 0.358E+01 -.686E+01 -.109E-03 -.203E-03 0.625E-03 -.450E+02 0.203E+02 0.635E+02 0.496E+02 -.192E+02 -.704E+02 -.455E+01 -.118E+01 0.684E+01 -.354E-03 0.629E-03 -.163E-03 0.450E+02 0.203E+02 -.635E+02 -.496E+02 -.192E+02 0.704E+02 0.455E+01 -.118E+01 -.684E+01 0.354E-03 0.629E-03 0.163E-03 0.450E+02 -.203E+02 -.635E+02 -.496E+02 0.192E+02 0.704E+02 0.455E+01 0.118E+01 -.684E+01 0.354E-03 -.629E-03 0.163E-03 -.450E+02 -.203E+02 0.635E+02 0.496E+02 0.192E+02 -.704E+02 -.455E+01 0.118E+01 0.684E+01 -.354E-03 -.629E-03 -.163E-03 -.405E+02 0.590E+02 -.227E+02 0.445E+02 -.640E+02 0.278E+02 -.397E+01 0.497E+01 -.518E+01 0.686E-03 0.165E-03 -.100E-02 0.405E+02 0.590E+02 0.227E+02 -.445E+02 -.640E+02 -.278E+02 0.397E+01 0.497E+01 0.518E+01 -.687E-03 0.165E-03 0.100E-02 0.405E+02 -.590E+02 0.227E+02 -.445E+02 0.640E+02 -.278E+02 0.397E+01 -.497E+01 0.518E+01 -.686E-03 -.165E-03 0.100E-02 -.405E+02 -.590E+02 -.227E+02 0.445E+02 0.640E+02 0.278E+02 -.397E+01 -.497E+01 -.518E+01 0.687E-03 -.165E-03 -.100E-02 -.191E+01 0.803E+02 -.391E+01 0.255E+01 -.880E+02 0.341E+01 -.657E+00 0.766E+01 0.484E+00 0.331E-03 -.595E-04 0.504E-03 0.191E+01 0.803E+02 0.391E+01 -.255E+01 -.880E+02 -.341E+01 0.657E+00 0.766E+01 -.484E+00 -.331E-03 -.594E-04 -.504E-03 0.191E+01 -.803E+02 0.391E+01 -.255E+01 0.880E+02 -.341E+01 0.657E+00 -.766E+01 -.484E+00 -.331E-03 0.595E-04 -.504E-03 -.191E+01 -.803E+02 -.391E+01 0.255E+01 0.880E+02 0.341E+01 -.657E+00 -.766E+01 0.484E+00 0.331E-03 0.594E-04 0.504E-03 0.444E+02 -.103E+02 0.216E+02 -.510E+02 0.121E+02 -.254E+02 0.661E+01 -.173E+01 0.387E+01 0.278E-03 0.386E-03 0.733E-03 -.444E+02 -.103E+02 -.216E+02 0.510E+02 0.121E+02 0.254E+02 -.661E+01 -.173E+01 -.387E+01 -.278E-03 0.386E-03 -.733E-03 -.444E+02 0.103E+02 -.216E+02 0.510E+02 -.121E+02 0.254E+02 -.661E+01 0.173E+01 -.387E+01 -.278E-03 -.386E-03 -.733E-03 0.444E+02 0.103E+02 0.216E+02 -.510E+02 -.121E+02 -.254E+02 0.661E+01 0.173E+01 0.387E+01 0.278E-03 -.386E-03 0.733E-03 -.592E+02 0.626E-05 0.164E+02 0.662E+02 0.699E-12 -.188E+02 -.700E+01 0.169E-20 0.249E+01 -.896E-03 0.111E-07 -.751E-03 0.592E+02 -.626E-05 -.164E+02 -.662E+02 -.315E-13 0.188E+02 0.700E+01 -.169E-20 -.249E+01 0.896E-03 -.111E-07 0.751E-03 0.130E+02 0.179E-05 -.796E+02 -.134E+02 0.118E-11 0.877E+02 0.402E+00 0.000E+00 -.810E+01 0.126E-03 0.176E-07 -.106E-03 -.130E+02 -.179E-05 0.796E+02 0.134E+02 0.417E-12 -.877E+02 -.402E+00 0.000E+00 0.810E+01 -.126E-03 -.176E-07 0.106E-03 ----------------------------------------------------------------------------------------------- -.233E-09 -.187E-09 0.121E-09 -.108E-11 -.427E-12 0.284E-13 -.533E-14 0.888E-15 -.213E-13 0.277E-11 0.958E-11 -.189E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.36673 0.00000 3.87700 0.001180 0.000000 0.008040 5.49632 0.00000 5.45530 -0.001180 0.000000 -0.008040 2.97684 0.00000 8.80682 -0.009708 0.000000 0.011956 15.88621 0.00000 0.52548 0.009708 0.000000 -0.011956 22.85238 4.94816 7.81994 -0.000338 -0.006273 0.002221 15.73647 4.94816 1.40602 0.000338 -0.006273 -0.002221 5.87357 3.05453 1.45919 0.000338 0.006273 -0.002221 12.98948 3.05453 7.87311 -0.000338 0.006273 0.002221 9.43152 0.00000 4.66615 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50007 4.00134 4.69273 0.000000 0.000000 0.000000 14.36297 4.00134 4.63956 0.000000 0.000000 0.000000 19.54301 4.00551 2.19997 0.009599 -0.001568 -0.025463 19.04584 4.00551 7.02599 -0.009599 -0.001568 0.025463 9.18294 3.99717 7.07916 -0.009599 0.001568 0.025463 9.68011 3.99717 2.25314 0.009599 0.001568 -0.025463 21.17932 5.28558 4.76744 0.011425 0.036627 -0.022619 17.40953 5.28558 4.45852 -0.011425 0.036627 0.022619 7.54663 2.71711 4.51169 -0.011425 -0.036627 0.022619 11.31642 2.71711 4.82061 0.011425 -0.036627 -0.022619 16.93003 2.72922 9.22488 -0.029241 -0.021454 -0.004308 21.65882 2.72922 0.00108 0.029241 -0.021454 0.004308 11.79592 5.27347 0.05425 0.029241 0.021454 0.004308 7.06713 5.27347 9.27805 -0.029241 0.021454 -0.004308 3.83395 0.00000 2.58984 -0.001894 0.000000 0.002978 15.02909 0.00000 6.74246 0.001894 0.000000 -0.002978 2.22685 0.00000 5.77757 -0.008506 0.000000 0.003197 16.63620 0.00000 3.55472 0.008506 0.000000 -0.003197 23.22145 6.21992 1.14658 -0.006659 0.006801 -0.004208 15.36739 6.21992 8.07938 0.006659 0.006801 0.004208 5.50449 1.78277 8.13255 0.006659 -0.006801 0.004208 13.35855 1.78277 1.19975 -0.006659 -0.006801 -0.004208 20.32436 3.84762 8.58342 -0.035155 0.064965 -0.045063 18.26449 3.84762 0.64254 0.035155 0.064965 0.045063 8.40159 4.15506 0.69571 0.035155 -0.064965 0.045063 10.46146 4.15506 8.63659 -0.035155 -0.064965 -0.045063 20.76058 4.15917 3.89871 0.026146 0.007716 0.029685 17.82827 4.15917 5.32725 -0.026146 0.007716 -0.029685 7.96537 3.84352 5.38042 -0.026146 -0.007716 -0.029685 10.89768 3.84352 3.95188 0.026146 -0.007716 0.029685 20.60249 5.12694 6.11478 0.012463 0.006052 -0.020946 17.98635 5.12694 3.11118 -0.012463 0.006052 0.020946 8.12345 2.87575 3.16435 -0.012463 -0.006052 0.020946 10.73959 2.87575 6.16795 0.012463 -0.006052 -0.020946 20.73481 6.58375 4.15035 0.045988 -0.042520 0.027556 17.85404 6.58375 5.07561 -0.045988 -0.042520 -0.027556 7.99114 1.41893 5.12878 -0.045988 0.042520 -0.027556 10.87191 1.41893 4.20351 0.045988 0.042520 0.027556 20.28457 1.43652 8.87393 -0.037662 -0.069296 -0.018017 18.30428 1.43652 0.35203 0.037662 -0.069296 0.018017 8.44138 6.56617 0.40520 0.037662 0.069296 0.018017 10.42167 6.56617 8.92710 -0.037662 0.069296 -0.018017 21.13072 2.93159 1.38424 -0.030621 0.020876 0.073997 17.45813 2.93159 7.84172 0.030621 0.020876 -0.073997 7.59523 5.07109 7.89489 0.030621 -0.020876 -0.073997 11.26782 5.07109 1.43740 -0.030621 -0.020876 0.073997 22.66722 5.35563 4.86495 -0.088602 0.001379 -0.016279 15.92163 5.35563 4.36101 0.088602 0.001379 0.016279 6.05873 2.64706 4.41417 0.088602 -0.001379 0.016279 12.80432 2.64706 4.91812 -0.088602 -0.001379 -0.016279 3.40330 2.68894 0.12248 0.052055 -0.002536 0.005902 15.45975 2.68894 9.20982 -0.052055 -0.002536 -0.005902 25.32265 5.31374 9.15665 -0.052055 0.002536 -0.005902 13.26619 5.31374 0.06931 0.052055 0.002536 0.005902 0.67891 0.00000 1.96847 0.021622 0.000000 0.075678 18.18414 0.00000 7.36383 -0.021622 0.000000 -0.075678 9.96836 0.00000 6.62252 0.031346 0.000000 0.018299 8.89469 0.00000 2.70978 -0.031346 0.000000 -0.018299 3.61035 2.74712 6.08450 -0.015805 0.020733 -0.024251 15.25270 2.74712 3.24780 0.015805 0.020733 0.024251 25.11560 5.25557 3.19463 0.015805 -0.020733 0.024251 13.47325 5.25557 6.03133 -0.015805 -0.020733 -0.024251 20.24713 5.82585 1.52273 0.037998 -0.008401 -0.013711 18.34172 5.82585 7.70323 -0.037998 -0.008401 0.013711 8.47882 2.17684 7.75640 -0.037998 0.008401 0.013711 10.38423 2.17684 1.57589 0.037998 0.008401 -0.013711 19.74784 2.28332 6.09893 0.038491 -0.007353 -0.017125 18.84101 2.28332 3.12703 -0.038491 -0.007353 0.017125 8.97811 5.71937 3.18019 -0.038491 0.007353 0.017125 9.88494 5.71937 6.15210 0.038491 0.007353 -0.017125 3.58894 2.99198 3.17469 -0.031386 -0.001441 -0.020244 15.27411 2.99198 6.15760 0.031386 -0.001441 0.020244 25.13701 5.01070 6.10443 0.031386 0.001441 0.020244 13.45184 5.01070 3.12153 -0.031386 0.001441 -0.020244 12.25640 0.00000 7.85422 0.013235 0.000000 0.034446 6.60665 0.00000 1.47808 -0.013235 0.000000 -0.034446 1.64243 0.00000 2.17208 -0.049106 0.000000 -0.011274 17.22062 0.00000 7.16021 0.049106 0.000000 0.011274 0.22173 0.00000 2.82692 0.010004 0.000000 -0.053910 18.64132 0.00000 6.50538 -0.010004 0.000000 0.053910 10.89282 0.00000 7.00698 -0.047601 0.000000 -0.012850 7.97023 0.00000 2.32531 0.047601 0.000000 0.012850 9.38397 0.00000 7.39943 0.017387 0.000000 -0.010027 9.47908 0.00000 1.93286 -0.017387 0.000000 0.010027 4.23908 2.44713 6.80946 0.016567 -0.008789 0.035161 14.62397 2.44713 2.52283 -0.016567 -0.008789 -0.035161 24.48687 5.55556 2.46967 -0.016567 0.008789 -0.035161 14.10198 5.55556 6.75629 0.016567 0.008789 0.035161 3.07923 1.94053 5.85872 -0.003779 -0.007600 -0.005160 15.78382 1.94053 3.47357 0.003779 -0.007600 0.005160 25.64672 6.06216 3.42040 0.003779 0.007600 0.005160 12.94213 6.06216 5.80556 -0.003779 0.007600 -0.005160 21.13900 5.78535 1.09524 -0.027433 -0.010284 -0.006946 17.44985 5.78535 8.13072 0.027433 -0.010284 0.006946 7.58695 2.21734 8.18389 0.027433 0.010284 0.006946 11.27610 2.21734 1.14841 -0.027433 0.010284 -0.006946 20.43488 6.27264 2.38421 -0.013132 0.007446 0.016155 18.15397 6.27264 6.84175 0.013132 0.007446 -0.016155 8.29107 1.73005 6.89492 0.013132 -0.007446 -0.016155 10.57198 1.73005 2.43737 -0.013132 -0.007446 0.016155 20.30495 2.41386 5.30545 -0.028481 0.000471 0.018244 18.28390 2.41386 3.92051 0.028481 0.000471 -0.018244 8.42100 5.58882 3.97367 0.028481 -0.000471 -0.018244 10.44205 5.58882 5.35862 -0.028481 -0.000471 0.018244 20.24275 1.69098 6.70411 -0.002418 0.018347 -0.038346 18.34610 1.69098 2.52184 0.002418 0.018347 0.038346 8.48320 6.31171 2.57501 0.002418 -0.018347 0.038346 10.37985 6.31171 6.75728 -0.002418 -0.018347 -0.038346 3.66576 2.00750 3.10654 0.007392 -0.007758 0.003755 15.19729 2.00750 6.22576 -0.007392 -0.007758 -0.003755 25.06019 5.99519 6.17259 -0.007392 0.007758 -0.003755 13.52866 5.99519 3.05337 0.007392 0.007758 0.003755 22.47928 3.19747 2.57878 0.013549 0.000892 0.007903 16.10957 3.19747 6.64718 -0.013549 0.000892 -0.007903 6.24667 4.80522 6.70035 -0.013549 -0.000892 -0.007903 12.61638 4.80522 2.63194 0.013549 -0.000892 0.007903 13.20262 0.00000 7.55028 0.007954 0.000000 -0.003091 5.66043 0.00000 1.78201 -0.007954 0.000000 0.003091 12.23594 0.00000 8.83592 -0.006945 0.000000 -0.008133 6.62711 0.00000 0.49637 0.006945 0.000000 0.008133 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2374807935 eV energy without entropy= -689.2374807935 energy(sigma->0) = -689.23748079 d Force = 0.1992998E-02[ 0.184E-02, 0.214E-02] d Energy = 0.2131621E-02-0.139E-03 d Force =-0.2784309E+01[-0.278E+01,-0.278E+01] d Ewald =-0.4092167E+01 0.131E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5295407E-02 (-0.8843953E+00) number of electron 559.9999972 magnetization augmentation part 35.1243351 magnetization free energy = -0.676550604941E+03 energy without entropy= -0.676550604941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) :-0.1717185E-01 (-0.1855556E-01) number of electron 559.9999972 magnetization augmentation part 35.1149595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8522 0.8522 free energy = -0.676567776790E+03 energy without entropy= -0.676567776790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.5091702E-03 (-0.3062548E-03) number of electron 559.9999972 magnetization augmentation part 35.1129017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5303 0.9966 2.0640 free energy = -0.676567267620E+03 energy without entropy= -0.676567267620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.7675212E-04 (-0.2990562E-03) number of electron 559.9999972 magnetization augmentation part 35.1143827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 2.2995 0.9943 0.7934 free energy = -0.676567344372E+03 energy without entropy= -0.676567344372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2507582E-04 (-0.4756691E-04) number of electron 559.9999972 magnetization augmentation part 35.1143125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3431 2.4515 1.0551 1.0551 0.8109 free energy = -0.676567369448E+03 energy without entropy= -0.676567369448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.9996118E-05 (-0.1099902E-04) number of electron 559.9999972 magnetization augmentation part 35.1139677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2930 2.4771 1.1418 1.1418 0.8522 0.8522 free energy = -0.676567359452E+03 energy without entropy= -0.676567359452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4948037E-05 (-0.1572225E-05) number of electron 559.9999972 magnetization augmentation part 35.1139677 magnetization free energy = -0.676567354504E+03 energy without entropy= -0.676567354504E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2970 2 -35.2970 3 -34.8816 4 -34.8816 5 -34.8029 6 -34.8029 7 -34.8029 8 -34.8029 9 -38.9274 10 -38.9012 11 -38.8468 12 -38.8468 13 -38.8403 14 -38.8403 15 -38.8403 16 -38.8403 17 -95.0606 18 -95.0606 19 -95.0606 20 -95.0606 21 -94.6475 22 -94.6475 23 -94.6475 24 -94.6475 25 -93.7712 26 -93.7712 27 -93.2648 28 -93.2648 29 -93.1105 30 -93.1105 31 -93.1105 32 -93.1105 33 -74.2426 34 -74.2426 35 -74.2426 36 -74.2426 37 -74.5977 38 -74.5977 39 -74.5977 40 -74.5977 41 -74.5317 42 -74.5317 43 -74.5317 44 -74.5317 45 -74.7363 46 -74.7363 47 -74.7363 48 -74.7363 49 -74.3384 50 -74.3384 51 -74.3384 52 -74.3384 53 -74.3371 54 -74.3371 55 -74.3371 56 -74.3371 57 -74.6312 58 -74.6312 59 -74.6312 60 -74.6312 61 -73.9858 62 -73.9858 63 -73.9858 64 -73.9858 65 -75.0083 66 -75.0083 67 -74.7009 68 -74.7009 69 -74.9599 70 -74.9599 71 -74.9599 72 -74.9599 73 -74.6752 74 -74.6752 75 -74.6752 76 -74.6752 77 -75.2858 78 -75.2857 79 -75.2858 80 -75.2857 81 -74.9388 82 -74.9388 83 -74.9388 84 -74.9388 85 -74.9832 86 -74.9832 87 -38.4925 88 -38.4925 89 -38.9380 90 -38.9380 91 -37.8338 92 -37.8338 93 -38.7715 94 -38.7715 95 -38.1016 96 -38.1015 97 -38.1016 98 -38.1015 99 -38.4320 100 -38.4320 101 -38.4320 102 -38.4320 103 -38.0493 104 -38.0493 105 -38.0493 106 -38.0493 107 -38.3033 108 -38.3032 109 -38.3033 110 -38.3032 111 -38.9218 112 -38.9217 113 -38.9218 114 -38.9217 115 -38.8244 116 -38.8244 117 -38.8244 118 -38.8244 119 -38.4344 120 -38.4344 121 -38.4344 122 -38.4344 123 -38.2131 124 -38.2131 125 -38.2131 126 -38.2131 127 -38.4542 128 -38.4542 129 -38.6367 130 -38.6367 E-fermi : -0.0359 XC(G=0): -8.6607 alpha+bet : -7.9090 Fermi energy: -0.0358657870 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0206 2.00000 2 -28.0206 2.00000 3 -27.6258 2.00000 4 -27.6257 2.00000 5 -27.5417 2.00000 6 -27.5417 2.00000 7 -27.5352 2.00000 8 -27.5351 2.00000 9 -23.4991 2.00000 10 -23.4895 2.00000 11 -23.4279 2.00000 12 -23.4247 2.00000 13 -23.1080 2.00000 14 -23.1026 2.00000 15 -23.0502 2.00000 16 -23.0455 2.00000 17 -20.0370 2.00000 18 -20.0144 2.00000 19 -19.9418 2.00000 20 -19.9133 2.00000 21 -19.8084 2.00000 22 -19.7908 2.00000 23 -19.7470 2.00000 24 -19.7428 2.00000 25 -19.6757 2.00000 26 -19.6512 2.00000 27 -19.6305 2.00000 28 -19.6285 2.00000 29 -19.5802 2.00000 30 -19.5759 2.00000 31 -19.5588 2.00000 32 -19.5441 2.00000 33 -19.5394 2.00000 34 -19.5112 2.00000 35 -19.4988 2.00000 36 -19.4903 2.00000 37 -19.3308 2.00000 38 -19.3042 2.00000 39 -19.2575 2.00000 40 -19.2573 2.00000 41 -19.2479 2.00000 42 -19.2384 2.00000 43 -19.2117 2.00000 44 -19.2055 2.00000 45 -19.2035 2.00000 46 -19.1861 2.00000 47 -19.1356 2.00000 48 -19.1275 2.00000 49 -19.0985 2.00000 50 -19.0720 2.00000 51 -18.9446 2.00000 52 -18.9034 2.00000 53 -18.9026 2.00000 54 -18.8926 2.00000 55 -18.8611 2.00000 56 -18.8420 2.00000 57 -18.8393 2.00000 58 -18.8361 2.00000 59 -18.7923 2.00000 60 -18.7760 2.00000 61 -18.7380 2.00000 62 -18.7193 2.00000 63 -13.4468 2.00000 64 -13.4454 2.00000 65 -12.8959 2.00000 66 -12.8894 2.00000 67 -12.8580 2.00000 68 -12.8539 2.00000 69 -12.7494 2.00000 70 -12.7471 2.00000 71 -11.5334 2.00000 72 -11.5333 2.00000 73 -11.5254 2.00000 74 -11.5231 2.00000 75 -11.4930 2.00000 76 -11.4930 2.00000 77 -11.1703 2.00000 78 -11.1641 2.00000 79 -11.1422 2.00000 80 -11.1407 2.00000 81 -11.1356 2.00000 82 -11.1321 2.00000 83 -11.1160 2.00000 84 -11.1151 2.00000 85 -11.0896 2.00000 86 -11.0876 2.00000 87 -11.0639 2.00000 88 -11.0593 2.00000 89 -11.0386 2.00000 90 -11.0347 2.00000 91 -11.0331 2.00000 92 -11.0324 2.00000 93 -11.0235 2.00000 94 -11.0214 2.00000 95 -9.5271 2.00000 96 -9.3487 2.00000 97 -9.3112 2.00000 98 -9.1379 2.00000 99 -9.0143 2.00000 100 -8.7760 2.00000 101 -8.7718 2.00000 102 -8.6323 2.00000 103 -8.1153 2.00000 104 -7.9821 2.00000 105 -7.8293 2.00000 106 -7.7220 2.00000 107 -7.6958 2.00000 108 -7.6910 2.00000 109 -7.6579 2.00000 110 -7.6557 2.00000 111 -7.5984 2.00000 112 -7.5184 2.00000 113 -7.4785 2.00000 114 -7.4760 2.00000 115 -7.4553 2.00000 116 -7.4194 2.00000 117 -7.4171 2.00000 118 -7.3531 2.00000 119 -7.3516 2.00000 120 -7.3056 2.00000 121 -7.2445 2.00000 122 -7.1965 2.00000 123 -7.1491 2.00000 124 -7.0828 2.00000 125 -7.0423 2.00000 126 -6.9768 2.00000 127 -6.9601 2.00000 128 -6.8416 2.00000 129 -6.8083 2.00000 130 -6.7338 2.00000 131 -6.6637 2.00000 132 -6.6591 2.00000 133 -6.6556 2.00000 134 -6.6005 2.00000 135 -6.5679 2.00000 136 -6.5421 2.00000 137 -6.3886 2.00000 138 -6.3708 2.00000 139 -6.3060 2.00000 140 -6.2457 2.00000 141 -6.2215 2.00000 142 -6.1682 2.00000 143 -6.1011 2.00000 144 -6.0908 2.00000 145 -5.9190 2.00000 146 -5.9164 2.00000 147 -5.7308 2.00000 148 -5.6885 2.00000 149 -5.3783 2.00000 150 -5.3407 2.00000 151 -5.1953 2.00000 152 -5.1727 2.00000 153 -4.9664 2.00000 154 -4.8848 2.00000 155 -4.8799 2.00000 156 -4.8264 2.00000 157 -4.7684 2.00000 158 -4.7099 2.00000 159 -4.6984 2.00000 160 -4.5973 2.00000 161 -4.5942 2.00000 162 -4.5828 2.00000 163 -4.4610 2.00000 164 -4.4585 2.00000 165 -4.3463 2.00000 166 -4.3169 2.00000 167 -4.1553 2.00000 168 -4.1404 2.00000 169 -3.8557 2.00000 170 -3.7668 2.00000 171 -3.7536 2.00000 172 -3.7410 2.00000 173 -3.6744 2.00000 174 -3.6321 2.00000 175 -3.5587 2.00000 176 -3.4990 2.00000 177 -3.4981 2.00000 178 -3.4563 2.00000 179 -3.4340 2.00000 180 -3.3733 2.00000 181 -3.2842 2.00000 182 -3.2690 2.00000 183 -3.2345 2.00000 184 -3.2283 2.00000 185 -3.2168 2.00000 186 -3.2131 2.00000 187 -3.1810 2.00000 188 -3.1626 2.00000 189 -3.1234 2.00000 190 -3.1012 2.00000 191 -3.0922 2.00000 192 -3.0027 2.00000 193 -2.9871 2.00000 194 -2.9863 2.00000 195 -2.9043 2.00000 196 -2.8665 2.00000 197 -2.8348 2.00000 198 -2.8260 2.00000 199 -2.8128 2.00000 200 -2.7543 2.00000 201 -2.7406 2.00000 202 -2.7115 2.00000 203 -2.5747 2.00000 204 -2.5528 2.00000 205 -2.5466 2.00000 206 -2.5099 2.00000 207 -2.5081 2.00000 208 -2.4973 2.00000 209 -2.3889 2.00000 210 -2.3660 2.00000 211 -2.3346 2.00000 212 -2.3234 2.00000 213 -2.2710 2.00000 214 -2.2492 2.00000 215 -2.2406 2.00000 216 -2.2396 2.00000 217 -2.1523 2.00000 218 -2.1421 2.00000 219 -2.0678 2.00000 220 -2.0390 2.00000 221 -1.9656 2.00000 222 -1.9566 2.00000 223 -1.9063 2.00000 224 -1.7833 2.00000 225 -1.7783 2.00000 226 -1.7588 2.00000 227 -1.7395 2.00000 228 -1.7185 2.00000 229 -1.6045 2.00000 230 -1.5943 2.00000 231 -1.5672 2.00000 232 -1.5520 2.00000 233 -1.5189 2.00000 234 -1.5125 2.00000 235 -1.4117 2.00000 236 -1.3977 2.00000 237 -1.3698 2.00000 238 -1.2932 2.00000 239 -1.2842 2.00000 240 -1.2548 2.00000 241 -1.2443 2.00000 242 -1.2281 2.00000 243 -1.2242 2.00000 244 -1.2122 2.00000 245 -1.1729 2.00000 246 -1.1287 2.00000 247 -1.1232 2.00000 248 -1.1008 2.00000 249 -1.0811 2.00000 250 -1.0784 2.00000 251 -1.0770 2.00000 252 -1.0101 2.00000 253 -0.9993 2.00000 254 -0.9774 2.00000 255 -0.9458 2.00000 256 -0.9445 2.00000 257 -0.9369 2.00000 258 -0.8988 2.00000 259 -0.8814 2.00000 260 -0.8781 2.00000 261 -0.8682 2.00000 262 -0.8608 2.00000 263 -0.8460 2.00000 264 -0.8308 2.00000 265 -0.8282 2.00000 266 -0.8059 2.00000 267 -0.7612 2.00000 268 -0.7265 2.00000 269 -0.7094 2.00000 270 -0.6926 2.00000 271 -0.6694 2.00000 272 -0.6547 2.00000 273 -0.6438 2.00000 274 -0.6327 2.00000 275 -0.5627 2.00000 276 -0.5459 2.00000 277 -0.5154 2.00000 278 -0.5078 2.00000 279 -0.3735 2.00000 280 -0.3505 2.00000 281 4.6460 0.00000 282 5.7792 0.00000 283 5.9837 0.00000 284 6.2786 0.00000 285 6.3779 0.00000 286 6.5825 0.00000 287 6.6088 0.00000 288 6.7054 0.00000 289 6.8791 0.00000 290 6.9185 0.00000 291 7.1001 0.00000 292 7.1429 0.00000 293 7.1538 0.00000 294 7.2227 0.00000 295 7.3095 0.00000 296 7.3205 0.00000 297 7.3665 0.00000 298 7.3702 0.00000 299 7.6486 0.00000 300 7.6819 0.00000 301 7.6917 0.00000 302 7.6928 0.00000 303 7.7555 0.00000 304 7.7749 0.00000 305 7.7891 0.00000 306 7.8263 0.00000 307 7.8294 0.00000 308 7.8770 0.00000 309 7.9147 0.00000 310 7.9760 0.00000 311 7.9898 0.00000 312 8.0084 0.00000 313 8.0123 0.00000 314 8.0571 0.00000 315 8.1080 0.00000 316 8.1335 0.00000 317 8.1392 0.00000 318 8.1557 0.00000 319 8.2128 0.00000 320 8.2423 0.00000 321 8.2793 0.00000 322 8.2867 0.00000 323 8.3331 0.00000 324 8.4118 0.00000 325 8.4248 0.00000 326 8.4392 0.00000 327 8.4397 0.00000 328 8.4748 0.00000 329 8.5191 0.00000 330 8.5919 0.00000 331 8.6483 0.00000 332 8.6544 0.00000 333 8.6718 0.00000 334 8.7040 0.00000 335 8.7432 0.00000 336 8.7877 0.00000 337 8.7998 0.00000 338 8.8158 0.00000 339 8.9233 0.00000 340 8.9439 0.00000 341 8.9471 0.00000 342 8.9585 0.00000 343 8.9663 0.00000 344 9.0027 0.00000 345 9.0480 0.00000 346 9.1058 0.00000 347 9.1255 0.00000 348 9.1665 0.00000 349 9.1821 0.00000 350 9.1895 0.00000 351 9.2215 0.00000 352 9.2653 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0206 2.00000 2 -28.0206 2.00000 3 -27.6258 2.00000 4 -27.6258 2.00000 5 -27.5417 2.00000 6 -27.5417 2.00000 7 -27.5352 2.00000 8 -27.5352 2.00000 9 -23.4983 2.00000 10 -23.4903 2.00000 11 -23.4287 2.00000 12 -23.4238 2.00000 13 -23.1085 2.00000 14 -23.1021 2.00000 15 -23.0496 2.00000 16 -23.0461 2.00000 17 -20.0365 2.00000 18 -20.0150 2.00000 19 -19.9412 2.00000 20 -19.9143 2.00000 21 -19.8071 2.00000 22 -19.7902 2.00000 23 -19.7460 2.00000 24 -19.7453 2.00000 25 -19.6757 2.00000 26 -19.6482 2.00000 27 -19.6317 2.00000 28 -19.6308 2.00000 29 -19.5787 2.00000 30 -19.5772 2.00000 31 -19.5635 2.00000 32 -19.5454 2.00000 33 -19.5334 2.00000 34 -19.5070 2.00000 35 -19.5038 2.00000 36 -19.4892 2.00000 37 -19.3282 2.00000 38 -19.3066 2.00000 39 -19.2619 2.00000 40 -19.2533 2.00000 41 -19.2473 2.00000 42 -19.2401 2.00000 43 -19.2129 2.00000 44 -19.2101 2.00000 45 -19.1974 2.00000 46 -19.1863 2.00000 47 -19.1332 2.00000 48 -19.1293 2.00000 49 -19.0925 2.00000 50 -19.0775 2.00000 51 -18.9444 2.00000 52 -18.9035 2.00000 53 -18.9031 2.00000 54 -18.8928 2.00000 55 -18.8615 2.00000 56 -18.8412 2.00000 57 -18.8384 2.00000 58 -18.8366 2.00000 59 -18.7921 2.00000 60 -18.7761 2.00000 61 -18.7383 2.00000 62 -18.7193 2.00000 63 -13.4461 2.00000 64 -13.4460 2.00000 65 -12.8931 2.00000 66 -12.8923 2.00000 67 -12.8562 2.00000 68 -12.8556 2.00000 69 -12.7484 2.00000 70 -12.7478 2.00000 71 -11.5337 2.00000 72 -11.5332 2.00000 73 -11.5247 2.00000 74 -11.5238 2.00000 75 -11.4931 2.00000 76 -11.4929 2.00000 77 -11.1677 2.00000 78 -11.1675 2.00000 79 -11.1433 2.00000 80 -11.1432 2.00000 81 -11.1304 2.00000 82 -11.1302 2.00000 83 -11.1178 2.00000 84 -11.1171 2.00000 85 -11.0882 2.00000 86 -11.0882 2.00000 87 -11.0616 2.00000 88 -11.0615 2.00000 89 -11.0371 2.00000 90 -11.0367 2.00000 91 -11.0330 2.00000 92 -11.0328 2.00000 93 -11.0223 2.00000 94 -11.0223 2.00000 95 -9.5202 2.00000 96 -9.3620 2.00000 97 -9.3018 2.00000 98 -9.1588 2.00000 99 -8.9709 2.00000 100 -8.8246 2.00000 101 -8.7530 2.00000 102 -8.6297 2.00000 103 -8.0994 2.00000 104 -8.0067 2.00000 105 -7.8323 2.00000 106 -7.7142 2.00000 107 -7.7039 2.00000 108 -7.6702 2.00000 109 -7.6663 2.00000 110 -7.6567 2.00000 111 -7.5649 2.00000 112 -7.5588 2.00000 113 -7.4877 2.00000 114 -7.4583 2.00000 115 -7.4485 2.00000 116 -7.4165 2.00000 117 -7.3798 2.00000 118 -7.3686 2.00000 119 -7.3395 2.00000 120 -7.3332 2.00000 121 -7.2349 2.00000 122 -7.1691 2.00000 123 -7.1654 2.00000 124 -7.1064 2.00000 125 -7.0305 2.00000 126 -6.9816 2.00000 127 -6.9729 2.00000 128 -6.9339 2.00000 129 -6.7591 2.00000 130 -6.7150 2.00000 131 -6.6735 2.00000 132 -6.6579 2.00000 133 -6.6271 2.00000 134 -6.5775 2.00000 135 -6.5701 2.00000 136 -6.5394 2.00000 137 -6.4249 2.00000 138 -6.3524 2.00000 139 -6.3148 2.00000 140 -6.2377 2.00000 141 -6.2324 2.00000 142 -6.1698 2.00000 143 -6.0957 2.00000 144 -6.0932 2.00000 145 -5.9273 2.00000 146 -5.9072 2.00000 147 -5.7216 2.00000 148 -5.6973 2.00000 149 -5.3677 2.00000 150 -5.3479 2.00000 151 -5.2179 2.00000 152 -5.1694 2.00000 153 -4.9358 2.00000 154 -4.9192 2.00000 155 -4.8325 2.00000 156 -4.8173 2.00000 157 -4.7509 2.00000 158 -4.7467 2.00000 159 -4.6487 2.00000 160 -4.6411 2.00000 161 -4.6016 2.00000 162 -4.5900 2.00000 163 -4.4584 2.00000 164 -4.4501 2.00000 165 -4.3445 2.00000 166 -4.3395 2.00000 167 -4.1635 2.00000 168 -4.1355 2.00000 169 -3.8671 2.00000 170 -3.7801 2.00000 171 -3.7361 2.00000 172 -3.7355 2.00000 173 -3.6646 2.00000 174 -3.6418 2.00000 175 -3.5724 2.00000 176 -3.5327 2.00000 177 -3.4687 2.00000 178 -3.4641 2.00000 179 -3.4304 2.00000 180 -3.3897 2.00000 181 -3.2847 2.00000 182 -3.2428 2.00000 183 -3.2338 2.00000 184 -3.2223 2.00000 185 -3.2071 2.00000 186 -3.1849 2.00000 187 -3.1754 2.00000 188 -3.1589 2.00000 189 -3.1505 2.00000 190 -3.1023 2.00000 191 -3.0834 2.00000 192 -3.0062 2.00000 193 -2.9988 2.00000 194 -2.9671 2.00000 195 -2.9308 2.00000 196 -2.8753 2.00000 197 -2.8726 2.00000 198 -2.8147 2.00000 199 -2.7833 2.00000 200 -2.7368 2.00000 201 -2.7319 2.00000 202 -2.7131 2.00000 203 -2.5589 2.00000 204 -2.5497 2.00000 205 -2.5345 2.00000 206 -2.5245 2.00000 207 -2.5121 2.00000 208 -2.5025 2.00000 209 -2.4006 2.00000 210 -2.3610 2.00000 211 -2.3239 2.00000 212 -2.3233 2.00000 213 -2.2791 2.00000 214 -2.2626 2.00000 215 -2.2243 2.00000 216 -2.2224 2.00000 217 -2.1420 2.00000 218 -2.1380 2.00000 219 -2.1333 2.00000 220 -2.0189 2.00000 221 -1.9630 2.00000 222 -1.9629 2.00000 223 -1.8923 2.00000 224 -1.7937 2.00000 225 -1.7879 2.00000 226 -1.7432 2.00000 227 -1.7419 2.00000 228 -1.7306 2.00000 229 -1.6023 2.00000 230 -1.5995 2.00000 231 -1.5519 2.00000 232 -1.5465 2.00000 233 -1.5309 2.00000 234 -1.4805 2.00000 235 -1.4243 2.00000 236 -1.4040 2.00000 237 -1.3634 2.00000 238 -1.3015 2.00000 239 -1.2927 2.00000 240 -1.2485 2.00000 241 -1.2484 2.00000 242 -1.2287 2.00000 243 -1.2113 2.00000 244 -1.2030 2.00000 245 -1.1725 2.00000 246 -1.1463 2.00000 247 -1.1209 2.00000 248 -1.1114 2.00000 249 -1.0857 2.00000 250 -1.0610 2.00000 251 -1.0486 2.00000 252 -1.0415 2.00000 253 -1.0167 2.00000 254 -0.9742 2.00000 255 -0.9615 2.00000 256 -0.9343 2.00000 257 -0.9323 2.00000 258 -0.9150 2.00000 259 -0.9118 2.00000 260 -0.8793 2.00000 261 -0.8772 2.00000 262 -0.8401 2.00000 263 -0.8166 2.00000 264 -0.8108 2.00000 265 -0.7978 2.00000 266 -0.7902 2.00000 267 -0.7791 2.00000 268 -0.7326 2.00000 269 -0.7089 2.00000 270 -0.7082 2.00000 271 -0.6663 2.00000 272 -0.6631 2.00000 273 -0.6457 2.00000 274 -0.6419 2.00000 275 -0.5660 2.00000 276 -0.5535 2.00000 277 -0.5474 2.00000 278 -0.4463 2.00000 279 -0.3837 2.00000 280 -0.3669 2.00000 281 4.9964 0.00000 282 5.1685 0.00000 283 6.1012 0.00000 284 6.1627 0.00000 285 6.4132 0.00000 286 6.5704 0.00000 287 6.6169 0.00000 288 6.7889 0.00000 289 6.9497 0.00000 290 7.0770 0.00000 291 7.1031 0.00000 292 7.1835 0.00000 293 7.2598 0.00000 294 7.2668 0.00000 295 7.3208 0.00000 296 7.3724 0.00000 297 7.3915 0.00000 298 7.4783 0.00000 299 7.5565 0.00000 300 7.5635 0.00000 301 7.6162 0.00000 302 7.6622 0.00000 303 7.7098 0.00000 304 7.7435 0.00000 305 7.7716 0.00000 306 7.8092 0.00000 307 7.8869 0.00000 308 7.9038 0.00000 309 7.9060 0.00000 310 7.9116 0.00000 311 7.9818 0.00000 312 7.9819 0.00000 313 8.0230 0.00000 314 8.0341 0.00000 315 8.0790 0.00000 316 8.1046 0.00000 317 8.1355 0.00000 318 8.1701 0.00000 319 8.2160 0.00000 320 8.2556 0.00000 321 8.2846 0.00000 322 8.2855 0.00000 323 8.3391 0.00000 324 8.3851 0.00000 325 8.4201 0.00000 326 8.4453 0.00000 327 8.4535 0.00000 328 8.4691 0.00000 329 8.5233 0.00000 330 8.5449 0.00000 331 8.5930 0.00000 332 8.6135 0.00000 333 8.6541 0.00000 334 8.7308 0.00000 335 8.7425 0.00000 336 8.8215 0.00000 337 8.8226 0.00000 338 8.8407 0.00000 339 8.8843 0.00000 340 8.9371 0.00000 341 8.9563 0.00000 342 8.9577 0.00000 343 8.9632 0.00000 344 9.0072 0.00000 345 9.0340 0.00000 346 9.0578 0.00000 347 9.1347 0.00000 348 9.1591 0.00000 349 9.2061 0.00000 350 9.2103 0.00000 351 9.2321 0.00000 352 9.3027 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0206 2.00000 2 -28.0206 2.00000 3 -27.6258 2.00000 4 -27.6257 2.00000 5 -27.5417 2.00000 6 -27.5417 2.00000 7 -27.5352 2.00000 8 -27.5351 2.00000 9 -23.4975 2.00000 10 -23.4911 2.00000 11 -23.4296 2.00000 12 -23.4230 2.00000 13 -23.1091 2.00000 14 -23.1015 2.00000 15 -23.0491 2.00000 16 -23.0467 2.00000 17 -20.0375 2.00000 18 -20.0140 2.00000 19 -19.9414 2.00000 20 -19.9139 2.00000 21 -19.8059 2.00000 22 -19.7904 2.00000 23 -19.7476 2.00000 24 -19.7450 2.00000 25 -19.6760 2.00000 26 -19.6459 2.00000 27 -19.6333 2.00000 28 -19.6326 2.00000 29 -19.5791 2.00000 30 -19.5759 2.00000 31 -19.5678 2.00000 32 -19.5463 2.00000 33 -19.5268 2.00000 34 -19.5090 2.00000 35 -19.5054 2.00000 36 -19.4880 2.00000 37 -19.3241 2.00000 38 -19.3090 2.00000 39 -19.2678 2.00000 40 -19.2503 2.00000 41 -19.2461 2.00000 42 -19.2414 2.00000 43 -19.2133 2.00000 44 -19.2124 2.00000 45 -19.1926 2.00000 46 -19.1884 2.00000 47 -19.1378 2.00000 48 -19.1212 2.00000 49 -19.0884 2.00000 50 -19.0842 2.00000 51 -18.9444 2.00000 52 -18.9036 2.00000 53 -18.9026 2.00000 54 -18.8938 2.00000 55 -18.8618 2.00000 56 -18.8404 2.00000 57 -18.8377 2.00000 58 -18.8373 2.00000 59 -18.7919 2.00000 60 -18.7762 2.00000 61 -18.7386 2.00000 62 -18.7193 2.00000 63 -13.4469 2.00000 64 -13.4453 2.00000 65 -12.8958 2.00000 66 -12.8897 2.00000 67 -12.8573 2.00000 68 -12.8542 2.00000 69 -12.7498 2.00000 70 -12.7464 2.00000 71 -11.5341 2.00000 72 -11.5331 2.00000 73 -11.5245 2.00000 74 -11.5240 2.00000 75 -11.4931 2.00000 76 -11.4929 2.00000 77 -11.1700 2.00000 78 -11.1644 2.00000 79 -11.1417 2.00000 80 -11.1412 2.00000 81 -11.1365 2.00000 82 -11.1315 2.00000 83 -11.1161 2.00000 84 -11.1155 2.00000 85 -11.0893 2.00000 86 -11.0885 2.00000 87 -11.0641 2.00000 88 -11.0590 2.00000 89 -11.0391 2.00000 90 -11.0341 2.00000 91 -11.0340 2.00000 92 -11.0319 2.00000 93 -11.0234 2.00000 94 -11.0215 2.00000 95 -9.5254 2.00000 96 -9.3448 2.00000 97 -9.3041 2.00000 98 -9.1513 2.00000 99 -8.9853 2.00000 100 -8.8161 2.00000 101 -8.8079 2.00000 102 -8.5791 2.00000 103 -8.1062 2.00000 104 -7.9932 2.00000 105 -7.8375 2.00000 106 -7.7459 2.00000 107 -7.6995 2.00000 108 -7.6677 2.00000 109 -7.6558 2.00000 110 -7.6556 2.00000 111 -7.6174 2.00000 112 -7.4913 2.00000 113 -7.4804 2.00000 114 -7.4490 2.00000 115 -7.4437 2.00000 116 -7.4098 2.00000 117 -7.4060 2.00000 118 -7.3639 2.00000 119 -7.3337 2.00000 120 -7.3205 2.00000 121 -7.2338 2.00000 122 -7.2044 2.00000 123 -7.1931 2.00000 124 -7.1038 2.00000 125 -7.0385 2.00000 126 -6.9759 2.00000 127 -6.9404 2.00000 128 -6.8921 2.00000 129 -6.8376 2.00000 130 -6.7397 2.00000 131 -6.6461 2.00000 132 -6.6442 2.00000 133 -6.6240 2.00000 134 -6.5711 2.00000 135 -6.5556 2.00000 136 -6.5429 2.00000 137 -6.4065 2.00000 138 -6.3874 2.00000 139 -6.3118 2.00000 140 -6.2366 2.00000 141 -6.2288 2.00000 142 -6.1652 2.00000 143 -6.1048 2.00000 144 -6.0873 2.00000 145 -5.9375 2.00000 146 -5.8961 2.00000 147 -5.7125 2.00000 148 -5.7053 2.00000 149 -5.3981 2.00000 150 -5.3015 2.00000 151 -5.2393 2.00000 152 -5.1668 2.00000 153 -4.9667 2.00000 154 -4.9024 2.00000 155 -4.8164 2.00000 156 -4.8064 2.00000 157 -4.7630 2.00000 158 -4.6968 2.00000 159 -4.6780 2.00000 160 -4.6246 2.00000 161 -4.6244 2.00000 162 -4.5819 2.00000 163 -4.5284 2.00000 164 -4.3885 2.00000 165 -4.3574 2.00000 166 -4.3464 2.00000 167 -4.1683 2.00000 168 -4.1302 2.00000 169 -3.8822 2.00000 170 -3.7582 2.00000 171 -3.7536 2.00000 172 -3.7278 2.00000 173 -3.6713 2.00000 174 -3.6565 2.00000 175 -3.5377 2.00000 176 -3.5240 2.00000 177 -3.4943 2.00000 178 -3.4471 2.00000 179 -3.4185 2.00000 180 -3.4066 2.00000 181 -3.2996 2.00000 182 -3.2657 2.00000 183 -3.2477 2.00000 184 -3.2195 2.00000 185 -3.1928 2.00000 186 -3.1890 2.00000 187 -3.1653 2.00000 188 -3.1615 2.00000 189 -3.1105 2.00000 190 -3.0993 2.00000 191 -3.0944 2.00000 192 -3.0348 2.00000 193 -3.0113 2.00000 194 -2.9569 2.00000 195 -2.9065 2.00000 196 -2.8742 2.00000 197 -2.8466 2.00000 198 -2.7997 2.00000 199 -2.7928 2.00000 200 -2.7545 2.00000 201 -2.7217 2.00000 202 -2.7014 2.00000 203 -2.5783 2.00000 204 -2.5567 2.00000 205 -2.5403 2.00000 206 -2.5280 2.00000 207 -2.5039 2.00000 208 -2.4845 2.00000 209 -2.4133 2.00000 210 -2.3608 2.00000 211 -2.3401 2.00000 212 -2.2967 2.00000 213 -2.2887 2.00000 214 -2.2655 2.00000 215 -2.2169 2.00000 216 -2.2153 2.00000 217 -2.1887 2.00000 218 -2.1241 2.00000 219 -2.0591 2.00000 220 -2.0468 2.00000 221 -1.9731 2.00000 222 -1.9510 2.00000 223 -1.9084 2.00000 224 -1.8053 2.00000 225 -1.7875 2.00000 226 -1.7738 2.00000 227 -1.7408 2.00000 228 -1.7184 2.00000 229 -1.6067 2.00000 230 -1.5843 2.00000 231 -1.5566 2.00000 232 -1.5367 2.00000 233 -1.5362 2.00000 234 -1.4735 2.00000 235 -1.4178 2.00000 236 -1.3988 2.00000 237 -1.3819 2.00000 238 -1.2985 2.00000 239 -1.2812 2.00000 240 -1.2808 2.00000 241 -1.2592 2.00000 242 -1.2236 2.00000 243 -1.2133 2.00000 244 -1.2075 2.00000 245 -1.1613 2.00000 246 -1.1603 2.00000 247 -1.1141 2.00000 248 -1.1074 2.00000 249 -1.0863 2.00000 250 -1.0777 2.00000 251 -1.0399 2.00000 252 -1.0178 2.00000 253 -0.9940 2.00000 254 -0.9865 2.00000 255 -0.9422 2.00000 256 -0.9354 2.00000 257 -0.9309 2.00000 258 -0.9154 2.00000 259 -0.9142 2.00000 260 -0.9105 2.00000 261 -0.8738 2.00000 262 -0.8475 2.00000 263 -0.8300 2.00000 264 -0.8117 2.00000 265 -0.8113 2.00000 266 -0.7743 2.00000 267 -0.7672 2.00000 268 -0.7285 2.00000 269 -0.6938 2.00000 270 -0.6916 2.00000 271 -0.6835 2.00000 272 -0.6611 2.00000 273 -0.6569 2.00000 274 -0.6400 2.00000 275 -0.5740 2.00000 276 -0.5508 2.00000 277 -0.5455 2.00000 278 -0.4701 2.00000 279 -0.3790 2.00000 280 -0.3504 2.00000 281 5.1789 0.00000 282 5.3859 0.00000 283 5.4369 0.00000 284 5.9707 0.00000 285 6.5089 0.00000 286 6.6580 0.00000 287 6.8548 0.00000 288 6.9160 0.00000 289 6.9733 0.00000 290 7.1341 0.00000 291 7.1417 0.00000 292 7.1435 0.00000 293 7.2261 0.00000 294 7.3406 0.00000 295 7.3446 0.00000 296 7.3872 0.00000 297 7.4060 0.00000 298 7.4553 0.00000 299 7.4906 0.00000 300 7.5388 0.00000 301 7.5580 0.00000 302 7.7134 0.00000 303 7.7523 0.00000 304 7.7628 0.00000 305 7.7635 0.00000 306 7.7825 0.00000 307 7.8303 0.00000 308 7.8852 0.00000 309 7.9389 0.00000 310 7.9399 0.00000 311 7.9479 0.00000 312 7.9555 0.00000 313 8.0443 0.00000 314 8.0461 0.00000 315 8.0512 0.00000 316 8.1149 0.00000 317 8.1378 0.00000 318 8.1459 0.00000 319 8.1640 0.00000 320 8.2381 0.00000 321 8.2403 0.00000 322 8.2448 0.00000 323 8.4011 0.00000 324 8.4332 0.00000 325 8.4379 0.00000 326 8.4573 0.00000 327 8.4619 0.00000 328 8.4620 0.00000 329 8.5431 0.00000 330 8.5786 0.00000 331 8.6153 0.00000 332 8.6660 0.00000 333 8.6786 0.00000 334 8.7698 0.00000 335 8.7751 0.00000 336 8.7887 0.00000 337 8.8075 0.00000 338 8.8139 0.00000 339 8.8230 0.00000 340 8.8497 0.00000 341 8.8724 0.00000 342 8.9076 0.00000 343 8.9120 0.00000 344 9.0383 0.00000 345 9.0570 0.00000 346 9.0628 0.00000 347 9.0678 0.00000 348 9.0850 0.00000 349 9.1109 0.00000 350 9.2244 0.00000 351 9.2254 0.00000 352 9.2778 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0206 2.00000 2 -28.0206 2.00000 3 -27.6258 2.00000 4 -27.6257 2.00000 5 -27.5417 2.00000 6 -27.5417 2.00000 7 -27.5352 2.00000 8 -27.5351 2.00000 9 -23.4988 2.00000 10 -23.4893 2.00000 11 -23.4277 2.00000 12 -23.4245 2.00000 13 -23.1082 2.00000 14 -23.1029 2.00000 15 -23.0503 2.00000 16 -23.0456 2.00000 17 -20.0432 2.00000 18 -20.0212 2.00000 19 -19.9358 2.00000 20 -19.9066 2.00000 21 -19.8039 2.00000 22 -19.7961 2.00000 23 -19.7450 2.00000 24 -19.7406 2.00000 25 -19.6710 2.00000 26 -19.6529 2.00000 27 -19.6320 2.00000 28 -19.6282 2.00000 29 -19.5794 2.00000 30 -19.5755 2.00000 31 -19.5672 2.00000 32 -19.5504 2.00000 33 -19.5401 2.00000 34 -19.5097 2.00000 35 -19.5018 2.00000 36 -19.4738 2.00000 37 -19.3279 2.00000 38 -19.3029 2.00000 39 -19.2573 2.00000 40 -19.2572 2.00000 41 -19.2479 2.00000 42 -19.2384 2.00000 43 -19.2110 2.00000 44 -19.2089 2.00000 45 -19.2060 2.00000 46 -19.1731 2.00000 47 -19.1306 2.00000 48 -19.1287 2.00000 49 -19.1068 2.00000 50 -19.0770 2.00000 51 -18.9440 2.00000 52 -18.9055 2.00000 53 -18.9037 2.00000 54 -18.8950 2.00000 55 -18.8612 2.00000 56 -18.8418 2.00000 57 -18.8397 2.00000 58 -18.8390 2.00000 59 -18.7916 2.00000 60 -18.7752 2.00000 61 -18.7379 2.00000 62 -18.7192 2.00000 63 -13.4494 2.00000 64 -13.4489 2.00000 65 -12.8974 2.00000 66 -12.8917 2.00000 67 -12.8480 2.00000 68 -12.8468 2.00000 69 -12.7500 2.00000 70 -12.7458 2.00000 71 -11.5344 2.00000 72 -11.5339 2.00000 73 -11.5254 2.00000 74 -11.5236 2.00000 75 -11.4956 2.00000 76 -11.4951 2.00000 77 -11.1710 2.00000 78 -11.1650 2.00000 79 -11.1426 2.00000 80 -11.1407 2.00000 81 -11.1357 2.00000 82 -11.1319 2.00000 83 -11.1168 2.00000 84 -11.1165 2.00000 85 -11.0895 2.00000 86 -11.0875 2.00000 87 -11.0642 2.00000 88 -11.0592 2.00000 89 -11.0376 2.00000 90 -11.0349 2.00000 91 -11.0346 2.00000 92 -11.0324 2.00000 93 -11.0237 2.00000 94 -11.0213 2.00000 95 -9.4956 2.00000 96 -9.3056 2.00000 97 -9.2770 2.00000 98 -9.0974 2.00000 99 -9.0380 2.00000 100 -8.8366 2.00000 101 -8.8353 2.00000 102 -8.6806 2.00000 103 -8.0781 2.00000 104 -8.0118 2.00000 105 -7.8886 2.00000 106 -7.7198 2.00000 107 -7.7129 2.00000 108 -7.6846 2.00000 109 -7.6591 2.00000 110 -7.6573 2.00000 111 -7.6043 2.00000 112 -7.5180 2.00000 113 -7.4895 2.00000 114 -7.4708 2.00000 115 -7.4372 2.00000 116 -7.4310 2.00000 117 -7.3929 2.00000 118 -7.3304 2.00000 119 -7.3288 2.00000 120 -7.3055 2.00000 121 -7.2731 2.00000 122 -7.2106 2.00000 123 -7.1257 2.00000 124 -7.0900 2.00000 125 -7.0325 2.00000 126 -6.9307 2.00000 127 -6.9261 2.00000 128 -6.9189 2.00000 129 -6.7455 2.00000 130 -6.7409 2.00000 131 -6.6573 2.00000 132 -6.6538 2.00000 133 -6.6147 2.00000 134 -6.6074 2.00000 135 -6.5683 2.00000 136 -6.5150 2.00000 137 -6.4193 2.00000 138 -6.3390 2.00000 139 -6.2763 2.00000 140 -6.2642 2.00000 141 -6.2599 2.00000 142 -6.1611 2.00000 143 -6.1341 2.00000 144 -6.1113 2.00000 145 -5.9280 2.00000 146 -5.9084 2.00000 147 -5.7309 2.00000 148 -5.6838 2.00000 149 -5.3819 2.00000 150 -5.3132 2.00000 151 -5.1729 2.00000 152 -5.1523 2.00000 153 -5.0004 2.00000 154 -4.8979 2.00000 155 -4.8664 2.00000 156 -4.8061 2.00000 157 -4.7900 2.00000 158 -4.7020 2.00000 159 -4.6834 2.00000 160 -4.6271 2.00000 161 -4.6156 2.00000 162 -4.6000 2.00000 163 -4.4883 2.00000 164 -4.3841 2.00000 165 -4.3239 2.00000 166 -4.2839 2.00000 167 -4.2427 2.00000 168 -4.2137 2.00000 169 -3.8370 2.00000 170 -3.8366 2.00000 171 -3.7943 2.00000 172 -3.7015 2.00000 173 -3.6301 2.00000 174 -3.6053 2.00000 175 -3.5382 2.00000 176 -3.4893 2.00000 177 -3.3829 2.00000 178 -3.3826 2.00000 179 -3.3666 2.00000 180 -3.2936 2.00000 181 -3.2862 2.00000 182 -3.2768 2.00000 183 -3.2203 2.00000 184 -3.2119 2.00000 185 -3.2113 2.00000 186 -3.1823 2.00000 187 -3.1584 2.00000 188 -3.1521 2.00000 189 -3.1465 2.00000 190 -3.1422 2.00000 191 -3.0733 2.00000 192 -3.0645 2.00000 193 -3.0346 2.00000 194 -2.9879 2.00000 195 -2.9276 2.00000 196 -2.9219 2.00000 197 -2.8851 2.00000 198 -2.8663 2.00000 199 -2.8165 2.00000 200 -2.7602 2.00000 201 -2.7599 2.00000 202 -2.6760 2.00000 203 -2.6122 2.00000 204 -2.5947 2.00000 205 -2.5938 2.00000 206 -2.5906 2.00000 207 -2.5206 2.00000 208 -2.5074 2.00000 209 -2.3843 2.00000 210 -2.3713 2.00000 211 -2.3429 2.00000 212 -2.3332 2.00000 213 -2.2497 2.00000 214 -2.2489 2.00000 215 -2.2173 2.00000 216 -2.1939 2.00000 217 -2.1626 2.00000 218 -2.0632 2.00000 219 -2.0020 2.00000 220 -1.9993 2.00000 221 -1.9577 2.00000 222 -1.9480 2.00000 223 -1.8686 2.00000 224 -1.7906 2.00000 225 -1.7648 2.00000 226 -1.7612 2.00000 227 -1.7569 2.00000 228 -1.7556 2.00000 229 -1.5761 2.00000 230 -1.5707 2.00000 231 -1.5541 2.00000 232 -1.5523 2.00000 233 -1.5297 2.00000 234 -1.4972 2.00000 235 -1.4388 2.00000 236 -1.4136 2.00000 237 -1.3688 2.00000 238 -1.3232 2.00000 239 -1.2941 2.00000 240 -1.2543 2.00000 241 -1.2289 2.00000 242 -1.2188 2.00000 243 -1.2173 2.00000 244 -1.2170 2.00000 245 -1.1759 2.00000 246 -1.1523 2.00000 247 -1.1105 2.00000 248 -1.0906 2.00000 249 -1.0860 2.00000 250 -1.0657 2.00000 251 -1.0282 2.00000 252 -1.0221 2.00000 253 -1.0089 2.00000 254 -0.9587 2.00000 255 -0.9498 2.00000 256 -0.9458 2.00000 257 -0.9390 2.00000 258 -0.9362 2.00000 259 -0.9082 2.00000 260 -0.9019 2.00000 261 -0.8750 2.00000 262 -0.8655 2.00000 263 -0.8534 2.00000 264 -0.8384 2.00000 265 -0.8284 2.00000 266 -0.7999 2.00000 267 -0.7666 2.00000 268 -0.7440 2.00000 269 -0.7343 2.00000 270 -0.7292 2.00000 271 -0.7170 2.00000 272 -0.6547 2.00000 273 -0.6382 2.00000 274 -0.6323 2.00000 275 -0.5640 2.00000 276 -0.5453 2.00000 277 -0.5294 2.00000 278 -0.5017 2.00000 279 -0.3767 2.00000 280 -0.3439 2.00000 281 5.2000 0.00000 282 5.4672 0.00000 283 6.2155 0.00000 284 6.2160 0.00000 285 6.3533 0.00000 286 6.4032 0.00000 287 6.5474 0.00000 288 6.7459 0.00000 289 6.7916 0.00000 290 6.8755 0.00000 291 7.0278 0.00000 292 7.0755 0.00000 293 7.1288 0.00000 294 7.1413 0.00000 295 7.2363 0.00000 296 7.2872 0.00000 297 7.3377 0.00000 298 7.3690 0.00000 299 7.4086 0.00000 300 7.5999 0.00000 301 7.6078 0.00000 302 7.6189 0.00000 303 7.7413 0.00000 304 7.7637 0.00000 305 7.7891 0.00000 306 7.8522 0.00000 307 7.8681 0.00000 308 7.9443 0.00000 309 7.9645 0.00000 310 8.0291 0.00000 311 8.0316 0.00000 312 8.0350 0.00000 313 8.0709 0.00000 314 8.0921 0.00000 315 8.1140 0.00000 316 8.1377 0.00000 317 8.2287 0.00000 318 8.2293 0.00000 319 8.2532 0.00000 320 8.2754 0.00000 321 8.3161 0.00000 322 8.3602 0.00000 323 8.3669 0.00000 324 8.3807 0.00000 325 8.5105 0.00000 326 8.5165 0.00000 327 8.5317 0.00000 328 8.5409 0.00000 329 8.5434 0.00000 330 8.5583 0.00000 331 8.6141 0.00000 332 8.7556 0.00000 333 8.7566 0.00000 334 8.7568 0.00000 335 8.7634 0.00000 336 8.7828 0.00000 337 8.8041 0.00000 338 8.8728 0.00000 339 8.8830 0.00000 340 8.9232 0.00000 341 8.9403 0.00000 342 8.9489 0.00000 343 8.9869 0.00000 344 9.0215 0.00000 345 9.0527 0.00000 346 9.0863 0.00000 347 9.1192 0.00000 348 9.1369 0.00000 349 9.1553 0.00000 350 9.1558 0.00000 351 9.2401 0.00000 352 9.2634 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0206 2.00000 2 -28.0206 2.00000 3 -27.6258 2.00000 4 -27.6258 2.00000 5 -27.5417 2.00000 6 -27.5417 2.00000 7 -27.5352 2.00000 8 -27.5352 2.00000 9 -23.4981 2.00000 10 -23.4901 2.00000 11 -23.4287 2.00000 12 -23.4237 2.00000 13 -23.1088 2.00000 14 -23.1024 2.00000 15 -23.0498 2.00000 16 -23.0462 2.00000 17 -20.0429 2.00000 18 -20.0217 2.00000 19 -19.9356 2.00000 20 -19.9075 2.00000 21 -19.8027 2.00000 22 -19.7955 2.00000 23 -19.7441 2.00000 24 -19.7436 2.00000 25 -19.6695 2.00000 26 -19.6538 2.00000 27 -19.6314 2.00000 28 -19.6297 2.00000 29 -19.5787 2.00000 30 -19.5773 2.00000 31 -19.5704 2.00000 32 -19.5467 2.00000 33 -19.5399 2.00000 34 -19.5066 2.00000 35 -19.5058 2.00000 36 -19.4733 2.00000 37 -19.3244 2.00000 38 -19.3061 2.00000 39 -19.2617 2.00000 40 -19.2527 2.00000 41 -19.2476 2.00000 42 -19.2398 2.00000 43 -19.2126 2.00000 44 -19.2114 2.00000 45 -19.2010 2.00000 46 -19.1758 2.00000 47 -19.1334 2.00000 48 -19.1245 2.00000 49 -19.1003 2.00000 50 -19.0823 2.00000 51 -18.9452 2.00000 52 -18.9056 2.00000 53 -18.9030 2.00000 54 -18.8952 2.00000 55 -18.8617 2.00000 56 -18.8413 2.00000 57 -18.8402 2.00000 58 -18.8383 2.00000 59 -18.7916 2.00000 60 -18.7755 2.00000 61 -18.7381 2.00000 62 -18.7193 2.00000 63 -13.4494 2.00000 64 -13.4489 2.00000 65 -12.8947 2.00000 66 -12.8945 2.00000 67 -12.8477 2.00000 68 -12.8469 2.00000 69 -12.7478 2.00000 70 -12.7476 2.00000 71 -11.5345 2.00000 72 -11.5341 2.00000 73 -11.5249 2.00000 74 -11.5241 2.00000 75 -11.4955 2.00000 76 -11.4952 2.00000 77 -11.1685 2.00000 78 -11.1684 2.00000 79 -11.1433 2.00000 80 -11.1430 2.00000 81 -11.1307 2.00000 82 -11.1304 2.00000 83 -11.1190 2.00000 84 -11.1183 2.00000 85 -11.0882 2.00000 86 -11.0881 2.00000 87 -11.0617 2.00000 88 -11.0616 2.00000 89 -11.0364 2.00000 90 -11.0361 2.00000 91 -11.0339 2.00000 92 -11.0337 2.00000 93 -11.0224 2.00000 94 -11.0222 2.00000 95 -9.4953 2.00000 96 -9.3054 2.00000 97 -9.2758 2.00000 98 -9.1005 2.00000 99 -9.0293 2.00000 100 -8.8478 2.00000 101 -8.8350 2.00000 102 -8.6769 2.00000 103 -8.0735 2.00000 104 -8.0162 2.00000 105 -7.8863 2.00000 106 -7.7275 2.00000 107 -7.7228 2.00000 108 -7.6773 2.00000 109 -7.6522 2.00000 110 -7.6453 2.00000 111 -7.5793 2.00000 112 -7.5745 2.00000 113 -7.5154 2.00000 114 -7.4545 2.00000 115 -7.4374 2.00000 116 -7.3836 2.00000 117 -7.3797 2.00000 118 -7.3619 2.00000 119 -7.3215 2.00000 120 -7.3039 2.00000 121 -7.2626 2.00000 122 -7.2107 2.00000 123 -7.1366 2.00000 124 -7.0752 2.00000 125 -7.0703 2.00000 126 -6.9222 2.00000 127 -6.9123 2.00000 128 -6.8993 2.00000 129 -6.7839 2.00000 130 -6.7365 2.00000 131 -6.6860 2.00000 132 -6.6723 2.00000 133 -6.6011 2.00000 134 -6.5797 2.00000 135 -6.5572 2.00000 136 -6.5324 2.00000 137 -6.4009 2.00000 138 -6.3070 2.00000 139 -6.3013 2.00000 140 -6.2672 2.00000 141 -6.2596 2.00000 142 -6.1522 2.00000 143 -6.1509 2.00000 144 -6.1107 2.00000 145 -5.9240 2.00000 146 -5.9112 2.00000 147 -5.7167 2.00000 148 -5.6995 2.00000 149 -5.3571 2.00000 150 -5.3226 2.00000 151 -5.1810 2.00000 152 -5.1711 2.00000 153 -4.9587 2.00000 154 -4.9547 2.00000 155 -4.8205 2.00000 156 -4.8001 2.00000 157 -4.7703 2.00000 158 -4.7468 2.00000 159 -4.6623 2.00000 160 -4.6334 2.00000 161 -4.6193 2.00000 162 -4.6051 2.00000 163 -4.4482 2.00000 164 -4.4377 2.00000 165 -4.3226 2.00000 166 -4.2911 2.00000 167 -4.2489 2.00000 168 -4.2069 2.00000 169 -3.8430 2.00000 170 -3.8381 2.00000 171 -3.7921 2.00000 172 -3.6912 2.00000 173 -3.6216 2.00000 174 -3.6160 2.00000 175 -3.5418 2.00000 176 -3.4778 2.00000 177 -3.3840 2.00000 178 -3.3722 2.00000 179 -3.3528 2.00000 180 -3.3251 2.00000 181 -3.2991 2.00000 182 -3.2667 2.00000 183 -3.2338 2.00000 184 -3.2313 2.00000 185 -3.2022 2.00000 186 -3.1759 2.00000 187 -3.1745 2.00000 188 -3.1367 2.00000 189 -3.1282 2.00000 190 -3.1184 2.00000 191 -3.0838 2.00000 192 -3.0575 2.00000 193 -3.0331 2.00000 194 -2.9853 2.00000 195 -2.9279 2.00000 196 -2.9016 2.00000 197 -2.8723 2.00000 198 -2.8652 2.00000 199 -2.7817 2.00000 200 -2.7766 2.00000 201 -2.7512 2.00000 202 -2.7465 2.00000 203 -2.6159 2.00000 204 -2.6134 2.00000 205 -2.5915 2.00000 206 -2.5723 2.00000 207 -2.5211 2.00000 208 -2.5100 2.00000 209 -2.3739 2.00000 210 -2.3449 2.00000 211 -2.3397 2.00000 212 -2.3358 2.00000 213 -2.2645 2.00000 214 -2.2573 2.00000 215 -2.1988 2.00000 216 -2.1945 2.00000 217 -2.1755 2.00000 218 -2.0797 2.00000 219 -2.0238 2.00000 220 -1.9793 2.00000 221 -1.9575 2.00000 222 -1.9398 2.00000 223 -1.8751 2.00000 224 -1.7838 2.00000 225 -1.7778 2.00000 226 -1.7739 2.00000 227 -1.7657 2.00000 228 -1.7494 2.00000 229 -1.5835 2.00000 230 -1.5648 2.00000 231 -1.5576 2.00000 232 -1.5476 2.00000 233 -1.5034 2.00000 234 -1.4912 2.00000 235 -1.4431 2.00000 236 -1.4088 2.00000 237 -1.3743 2.00000 238 -1.3324 2.00000 239 -1.2920 2.00000 240 -1.2482 2.00000 241 -1.2269 2.00000 242 -1.2261 2.00000 243 -1.2175 2.00000 244 -1.2137 2.00000 245 -1.1651 2.00000 246 -1.1560 2.00000 247 -1.1283 2.00000 248 -1.0886 2.00000 249 -1.0881 2.00000 250 -1.0585 2.00000 251 -1.0332 2.00000 252 -1.0221 2.00000 253 -1.0126 2.00000 254 -0.9759 2.00000 255 -0.9538 2.00000 256 -0.9439 2.00000 257 -0.9344 2.00000 258 -0.9264 2.00000 259 -0.9208 2.00000 260 -0.9054 2.00000 261 -0.8621 2.00000 262 -0.8561 2.00000 263 -0.8403 2.00000 264 -0.8262 2.00000 265 -0.8087 2.00000 266 -0.7995 2.00000 267 -0.7799 2.00000 268 -0.7361 2.00000 269 -0.7353 2.00000 270 -0.7285 2.00000 271 -0.7161 2.00000 272 -0.6635 2.00000 273 -0.6481 2.00000 274 -0.6388 2.00000 275 -0.5683 2.00000 276 -0.5666 2.00000 277 -0.5528 2.00000 278 -0.4432 2.00000 279 -0.3796 2.00000 280 -0.3652 2.00000 281 5.3736 0.00000 282 5.6916 0.00000 283 5.7818 0.00000 284 5.8709 0.00000 285 6.4113 0.00000 286 6.4629 0.00000 287 6.5875 0.00000 288 6.7150 0.00000 289 6.7601 0.00000 290 6.9050 0.00000 291 7.1070 0.00000 292 7.1172 0.00000 293 7.1320 0.00000 294 7.2578 0.00000 295 7.2615 0.00000 296 7.3855 0.00000 297 7.3864 0.00000 298 7.4688 0.00000 299 7.4954 0.00000 300 7.5256 0.00000 301 7.5845 0.00000 302 7.6567 0.00000 303 7.6747 0.00000 304 7.7960 0.00000 305 7.8350 0.00000 306 7.8463 0.00000 307 7.8685 0.00000 308 7.9020 0.00000 309 7.9202 0.00000 310 7.9524 0.00000 311 8.0061 0.00000 312 8.0114 0.00000 313 8.0631 0.00000 314 8.1114 0.00000 315 8.1133 0.00000 316 8.1428 0.00000 317 8.1813 0.00000 318 8.1911 0.00000 319 8.2465 0.00000 320 8.2709 0.00000 321 8.3639 0.00000 322 8.3718 0.00000 323 8.3920 0.00000 324 8.3996 0.00000 325 8.4509 0.00000 326 8.4592 0.00000 327 8.5100 0.00000 328 8.5123 0.00000 329 8.5556 0.00000 330 8.5757 0.00000 331 8.6224 0.00000 332 8.6488 0.00000 333 8.6882 0.00000 334 8.7137 0.00000 335 8.7573 0.00000 336 8.7753 0.00000 337 8.8118 0.00000 338 8.8395 0.00000 339 8.8500 0.00000 340 8.9469 0.00000 341 8.9532 0.00000 342 9.0082 0.00000 343 9.0216 0.00000 344 9.0383 0.00000 345 9.0850 0.00000 346 9.1040 0.00000 347 9.1503 0.00000 348 9.1564 0.00000 349 9.1643 0.00000 350 9.1774 0.00000 351 9.2105 0.00000 352 9.2891 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0206 2.00000 2 -28.0206 2.00000 3 -27.6258 2.00000 4 -27.6257 2.00000 5 -27.5417 2.00000 6 -27.5417 2.00000 7 -27.5352 2.00000 8 -27.5351 2.00000 9 -23.4973 2.00000 10 -23.4909 2.00000 11 -23.4295 2.00000 12 -23.4229 2.00000 13 -23.1093 2.00000 14 -23.1018 2.00000 15 -23.0493 2.00000 16 -23.0468 2.00000 17 -20.0439 2.00000 18 -20.0205 2.00000 19 -19.9360 2.00000 20 -19.9068 2.00000 21 -19.8015 2.00000 22 -19.7958 2.00000 23 -19.7460 2.00000 24 -19.7434 2.00000 25 -19.6679 2.00000 26 -19.6549 2.00000 27 -19.6310 2.00000 28 -19.6307 2.00000 29 -19.5792 2.00000 30 -19.5759 2.00000 31 -19.5728 2.00000 32 -19.5438 2.00000 33 -19.5407 2.00000 34 -19.5079 2.00000 35 -19.5060 2.00000 36 -19.4726 2.00000 37 -19.3202 2.00000 38 -19.3085 2.00000 39 -19.2676 2.00000 40 -19.2496 2.00000 41 -19.2462 2.00000 42 -19.2408 2.00000 43 -19.2157 2.00000 44 -19.2105 2.00000 45 -19.1969 2.00000 46 -19.1794 2.00000 47 -19.1368 2.00000 48 -19.1160 2.00000 49 -19.0974 2.00000 50 -19.0879 2.00000 51 -18.9445 2.00000 52 -18.9055 2.00000 53 -18.9041 2.00000 54 -18.8958 2.00000 55 -18.8622 2.00000 56 -18.8405 2.00000 57 -18.8404 2.00000 58 -18.8378 2.00000 59 -18.7913 2.00000 60 -18.7757 2.00000 61 -18.7383 2.00000 62 -18.7192 2.00000 63 -13.4499 2.00000 64 -13.4485 2.00000 65 -12.8969 2.00000 66 -12.8922 2.00000 67 -12.8489 2.00000 68 -12.8456 2.00000 69 -12.7500 2.00000 70 -12.7455 2.00000 71 -11.5346 2.00000 72 -11.5342 2.00000 73 -11.5263 2.00000 74 -11.5228 2.00000 75 -11.4955 2.00000 76 -11.4952 2.00000 77 -11.1708 2.00000 78 -11.1652 2.00000 79 -11.1422 2.00000 80 -11.1412 2.00000 81 -11.1366 2.00000 82 -11.1314 2.00000 83 -11.1177 2.00000 84 -11.1161 2.00000 85 -11.0892 2.00000 86 -11.0884 2.00000 87 -11.0645 2.00000 88 -11.0588 2.00000 89 -11.0379 2.00000 90 -11.0354 2.00000 91 -11.0346 2.00000 92 -11.0321 2.00000 93 -11.0237 2.00000 94 -11.0210 2.00000 95 -9.4948 2.00000 96 -9.3048 2.00000 97 -9.2738 2.00000 98 -9.1042 2.00000 99 -9.0223 2.00000 100 -8.8489 2.00000 101 -8.8444 2.00000 102 -8.6723 2.00000 103 -8.0783 2.00000 104 -8.0083 2.00000 105 -7.8852 2.00000 106 -7.7527 2.00000 107 -7.7134 2.00000 108 -7.6710 2.00000 109 -7.6498 2.00000 110 -7.6436 2.00000 111 -7.6195 2.00000 112 -7.5082 2.00000 113 -7.5055 2.00000 114 -7.4716 2.00000 115 -7.4368 2.00000 116 -7.4178 2.00000 117 -7.3782 2.00000 118 -7.3312 2.00000 119 -7.3232 2.00000 120 -7.3167 2.00000 121 -7.2616 2.00000 122 -7.1917 2.00000 123 -7.1612 2.00000 124 -7.1044 2.00000 125 -7.0296 2.00000 126 -6.9121 2.00000 127 -6.9104 2.00000 128 -6.9020 2.00000 129 -6.8044 2.00000 130 -6.7517 2.00000 131 -6.6492 2.00000 132 -6.6463 2.00000 133 -6.6429 2.00000 134 -6.6396 2.00000 135 -6.5331 2.00000 136 -6.5078 2.00000 137 -6.3881 2.00000 138 -6.3082 2.00000 139 -6.3004 2.00000 140 -6.2648 2.00000 141 -6.2599 2.00000 142 -6.1792 2.00000 143 -6.1306 2.00000 144 -6.1096 2.00000 145 -5.9403 2.00000 146 -5.8898 2.00000 147 -5.7190 2.00000 148 -5.7067 2.00000 149 -5.3706 2.00000 150 -5.2673 2.00000 151 -5.2173 2.00000 152 -5.1669 2.00000 153 -4.9832 2.00000 154 -4.9478 2.00000 155 -4.8410 2.00000 156 -4.7939 2.00000 157 -4.7768 2.00000 158 -4.6780 2.00000 159 -4.6768 2.00000 160 -4.6418 2.00000 161 -4.6218 2.00000 162 -4.6003 2.00000 163 -4.4946 2.00000 164 -4.4193 2.00000 165 -4.3160 2.00000 166 -4.2994 2.00000 167 -4.2452 2.00000 168 -4.2113 2.00000 169 -3.8439 2.00000 170 -3.8323 2.00000 171 -3.8024 2.00000 172 -3.6867 2.00000 173 -3.6337 2.00000 174 -3.6131 2.00000 175 -3.5031 2.00000 176 -3.4711 2.00000 177 -3.4007 2.00000 178 -3.3657 2.00000 179 -3.3575 2.00000 180 -3.3179 2.00000 181 -3.2934 2.00000 182 -3.2856 2.00000 183 -3.2544 2.00000 184 -3.2166 2.00000 185 -3.1884 2.00000 186 -3.1861 2.00000 187 -3.1496 2.00000 188 -3.1366 2.00000 189 -3.1143 2.00000 190 -3.1060 2.00000 191 -3.0991 2.00000 192 -3.0734 2.00000 193 -3.0258 2.00000 194 -3.0132 2.00000 195 -2.9410 2.00000 196 -2.9315 2.00000 197 -2.8639 2.00000 198 -2.8308 2.00000 199 -2.7821 2.00000 200 -2.7590 2.00000 201 -2.7455 2.00000 202 -2.7443 2.00000 203 -2.6235 2.00000 204 -2.6111 2.00000 205 -2.5980 2.00000 206 -2.5622 2.00000 207 -2.5153 2.00000 208 -2.5011 2.00000 209 -2.4125 2.00000 210 -2.3435 2.00000 211 -2.3346 2.00000 212 -2.3197 2.00000 213 -2.2792 2.00000 214 -2.2472 2.00000 215 -2.2134 2.00000 216 -2.1802 2.00000 217 -2.1648 2.00000 218 -2.0943 2.00000 219 -1.9917 2.00000 220 -1.9877 2.00000 221 -1.9798 2.00000 222 -1.9490 2.00000 223 -1.8783 2.00000 224 -1.8077 2.00000 225 -1.7754 2.00000 226 -1.7649 2.00000 227 -1.7638 2.00000 228 -1.7585 2.00000 229 -1.5770 2.00000 230 -1.5588 2.00000 231 -1.5570 2.00000 232 -1.5513 2.00000 233 -1.4922 2.00000 234 -1.4873 2.00000 235 -1.4351 2.00000 236 -1.4060 2.00000 237 -1.3755 2.00000 238 -1.3181 2.00000 239 -1.2820 2.00000 240 -1.2780 2.00000 241 -1.2510 2.00000 242 -1.2484 2.00000 243 -1.2232 2.00000 244 -1.2040 2.00000 245 -1.1800 2.00000 246 -1.1700 2.00000 247 -1.1176 2.00000 248 -1.1044 2.00000 249 -1.0754 2.00000 250 -1.0366 2.00000 251 -1.0358 2.00000 252 -1.0113 2.00000 253 -0.9931 2.00000 254 -0.9513 2.00000 255 -0.9494 2.00000 256 -0.9462 2.00000 257 -0.9271 2.00000 258 -0.9074 2.00000 259 -0.9007 2.00000 260 -0.8987 2.00000 261 -0.8868 2.00000 262 -0.8850 2.00000 263 -0.8758 2.00000 264 -0.8354 2.00000 265 -0.8184 2.00000 266 -0.7777 2.00000 267 -0.7760 2.00000 268 -0.7405 2.00000 269 -0.7196 2.00000 270 -0.7091 2.00000 271 -0.7011 2.00000 272 -0.6918 2.00000 273 -0.6478 2.00000 274 -0.6390 2.00000 275 -0.5790 2.00000 276 -0.5752 2.00000 277 -0.5457 2.00000 278 -0.4674 2.00000 279 -0.3683 2.00000 280 -0.3530 2.00000 281 5.4600 0.00000 282 5.7189 0.00000 283 5.9394 0.00000 284 5.9592 0.00000 285 6.0546 0.00000 286 6.2205 0.00000 287 6.3307 0.00000 288 6.7387 0.00000 289 6.9978 0.00000 290 7.0010 0.00000 291 7.1476 0.00000 292 7.2015 0.00000 293 7.2172 0.00000 294 7.2588 0.00000 295 7.3346 0.00000 296 7.3852 0.00000 297 7.3976 0.00000 298 7.4305 0.00000 299 7.4554 0.00000 300 7.5707 0.00000 301 7.6374 0.00000 302 7.6523 0.00000 303 7.7456 0.00000 304 7.7457 0.00000 305 7.7877 0.00000 306 7.8419 0.00000 307 7.8635 0.00000 308 7.8888 0.00000 309 7.9449 0.00000 310 7.9573 0.00000 311 7.9985 0.00000 312 8.0439 0.00000 313 8.0713 0.00000 314 8.0906 0.00000 315 8.1378 0.00000 316 8.1569 0.00000 317 8.1786 0.00000 318 8.2069 0.00000 319 8.2219 0.00000 320 8.2294 0.00000 321 8.2920 0.00000 322 8.3271 0.00000 323 8.3485 0.00000 324 8.3640 0.00000 325 8.4337 0.00000 326 8.4343 0.00000 327 8.4584 0.00000 328 8.5474 0.00000 329 8.5571 0.00000 330 8.6426 0.00000 331 8.6452 0.00000 332 8.7094 0.00000 333 8.7247 0.00000 334 8.7462 0.00000 335 8.7719 0.00000 336 8.7793 0.00000 337 8.7943 0.00000 338 8.8684 0.00000 339 8.8802 0.00000 340 8.8873 0.00000 341 8.9251 0.00000 342 8.9285 0.00000 343 8.9813 0.00000 344 9.0271 0.00000 345 9.0468 0.00000 346 9.0867 0.00000 347 9.1827 0.00000 348 9.1888 0.00000 349 9.2074 0.00000 350 9.2129 0.00000 351 9.2433 0.00000 352 9.2883 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.144 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.144 -2.156 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.735 0.000 -0.000 -16.489 0.000 -0.000 -0.001 -0.001 0.000 -16.737 0.001 0.000 -16.491 0.001 -0.001 -0.001 -0.000 0.001 -16.737 -0.000 0.001 -16.491 0.000 0.000 -16.489 0.000 -0.000 -16.239 0.000 -0.000 -0.001 -0.001 0.000 -16.491 0.001 0.000 -16.241 0.001 -0.001 -0.001 -0.000 0.001 -16.491 -0.000 0.001 -16.241 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.025 0.000 0.019 0.025 0.000 0.000 0.000 -0.001 0.000 -0.006 0.222 0.000 0.090 0.017 0.000 -0.078 -0.004 0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 3.372 0.000 0.000 -1.346 0.000 0.000 0.034 0.010 0.000 0.000 0.000 -0.018 0.090 0.000 3.252 -0.005 0.000 -1.254 0.012 0.000 0.000 0.034 -0.014 -0.006 -0.025 0.017 0.000 -0.005 3.297 0.000 0.012 -1.289 0.000 0.000 -0.019 -0.009 -0.009 0.000 0.000 -1.346 0.000 0.000 1.330 0.000 0.000 -0.027 -0.009 0.000 0.000 0.000 0.019 -0.078 0.000 -1.254 0.012 0.000 1.266 -0.020 0.000 0.000 -0.028 0.015 0.006 0.025 -0.004 0.000 0.012 -1.289 0.000 -0.020 1.291 0.000 0.000 0.015 0.009 0.010 0.000 0.000 0.034 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.001 0.000 0.034 -0.019 0.000 -0.028 0.015 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.014 -0.009 0.000 0.015 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.006 -0.009 0.000 0.006 0.010 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2993442 Edisp (eV): -12.67314 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1159.19424 1159.19424 1159.19424 Ewald -5351.62198 -8306.67221 -7340.07390 -0.00000 0.00000 419.97444 Hartree 5886.88007 3872.00435 4320.39327 -0.00001 0.00008 277.20142 E(xc) -2509.69957 -2514.19391 -2511.31101 0.00014 0.00002 1.24646 Local -8822.23498 -4056.35303 -5282.36331 0.00180 -0.00008 -670.42714 n-local -688.33248 -696.48064 -689.00334 -0.01473 -0.00033 -1.56108 augment 157.22073 169.99459 156.75497 -0.00204 -0.00012 -0.97779 Kinetic 10182.32364 10387.45939 10200.06802 0.06248 0.00058 -25.38776 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.77320 -14.76162 -13.48143 -0.00000 0.00000 0.26377 ------------------------------------------------------------------------------------- Total -0.04354 0.19117 0.17753 0.00000 0.00000 0.33231 in kB -0.04683 0.20562 0.19095 0.00000 0.00000 0.35742 external pressure = 0.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1489.60 direct lattice vectors reciprocal lattice vectors 19.721409396 0.000000000 -0.110018973 0.050732226 -0.062461467 0.004644708 9.860704698 8.004935223 -0.055009486 0.000000000 0.124922935 0.000000000 -0.864309986 0.000000000 9.440500752 0.000591230 0.000000000 0.105980714 length of vectors 19.721716273 12.701004334 9.479983449 0.080602525 0.124922935 0.105982363 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.114E-04 0.519E+02 0.128E+03 0.946E-11 -.525E+02 0.568E+00 0.271E-19 0.517E+00 -.504E-02 0.830E-06 0.214E-02 0.128E+03 -.114E-04 -.519E+02 -.128E+03 -.634E-11 0.525E+02 -.568E+00 -.271E-19 -.517E+00 0.504E-02 -.830E-06 -.214E-02 -.133E+03 -.502E-05 0.552E+02 0.132E+03 0.523E-11 -.556E+02 0.807E+00 -.169E-20 0.342E+00 0.688E-02 -.404E-06 0.239E-02 0.133E+03 0.502E-05 -.552E+02 -.132E+03 -.118E-10 0.556E+02 -.807E+00 0.169E-20 -.342E+00 -.688E-02 0.404E-06 -.239E-02 -.341E+02 -.766E+02 -.650E+02 0.336E+02 0.760E+02 0.656E+02 0.461E+00 0.608E+00 -.488E+00 -.149E-02 0.186E-02 -.667E-02 0.341E+02 -.766E+02 0.650E+02 -.336E+02 0.760E+02 -.656E+02 -.461E+00 0.608E+00 0.488E+00 0.149E-02 0.186E-02 0.667E-02 0.341E+02 0.766E+02 0.650E+02 -.336E+02 -.760E+02 -.656E+02 -.461E+00 -.608E+00 0.488E+00 0.149E-02 -.186E-02 0.667E-02 -.341E+02 0.766E+02 -.650E+02 0.336E+02 -.760E+02 0.656E+02 0.461E+00 -.608E+00 -.488E+00 -.149E-02 -.186E-02 -.667E-02 -.728E-12 -.507E-13 -.208E-11 0.158E-11 0.314E-11 -.255E-11 0.303E-27 0.000E+00 0.000E+00 0.269E-12 0.210E-12 0.709E-12 0.326E-13 0.130E-12 0.590E-13 0.494E-12 0.859E-12 0.603E-13 -.568E-27 0.000E+00 -.404E-27 -.211E-12 0.998E-13 0.370E-12 -.790E-13 -.348E-13 -.226E-13 0.122E-11 -.408E-12 0.135E-11 0.151E-27 0.000E+00 0.000E+00 -.617E-12 -.273E-12 0.549E-12 -.397E-12 -.372E-12 0.188E-11 -.189E-12 0.835E-12 -.554E-12 -.454E-27 0.000E+00 0.404E-27 -.101E-12 0.151E-14 0.755E-12 -.196E+01 0.220E+01 0.528E+01 0.191E+01 -.209E+01 -.580E+01 0.668E-01 -.943E-01 0.473E+00 -.143E-03 0.145E-02 0.236E-02 0.196E+01 0.220E+01 -.528E+01 -.191E+01 -.209E+01 0.580E+01 -.668E-01 -.943E-01 -.473E+00 0.143E-03 0.145E-02 -.236E-02 0.196E+01 -.220E+01 -.528E+01 -.191E+01 0.209E+01 0.580E+01 -.668E-01 0.943E-01 -.473E+00 0.143E-03 -.145E-02 -.236E-02 -.196E+01 -.220E+01 0.528E+01 0.191E+01 0.209E+01 -.580E+01 0.668E-01 0.943E-01 0.473E+00 -.143E-03 -.145E-02 0.236E-02 -.589E+02 -.594E+00 -.248E+01 0.579E+02 -.102E+01 0.342E+01 0.108E+01 0.167E+01 -.985E+00 -.923E-03 0.268E-02 -.282E-03 0.589E+02 -.594E+00 0.248E+01 -.579E+02 -.102E+01 -.342E+01 -.108E+01 0.167E+01 0.985E+00 0.922E-03 0.268E-02 0.282E-03 0.589E+02 0.594E+00 0.248E+01 -.579E+02 0.102E+01 -.342E+01 -.108E+01 -.167E+01 0.985E+00 0.923E-03 -.268E-02 0.282E-03 -.589E+02 0.594E+00 -.248E+01 0.579E+02 0.102E+01 0.342E+01 0.108E+01 -.167E+01 -.985E+00 -.922E-03 -.268E-02 -.282E-03 0.435E+02 0.323E+01 0.996E+01 -.459E+02 -.242E+01 -.956E+01 0.233E+01 -.797E+00 -.401E+00 -.318E-02 0.278E-02 0.572E-04 -.435E+02 0.323E+01 -.996E+01 0.459E+02 -.242E+01 0.956E+01 -.233E+01 -.797E+00 0.401E+00 0.317E-02 0.278E-02 -.576E-04 -.435E+02 -.323E+01 -.996E+01 0.459E+02 0.242E+01 0.956E+01 -.233E+01 0.797E+00 0.401E+00 0.318E-02 -.278E-02 -.572E-04 0.435E+02 -.323E+01 0.996E+01 -.459E+02 0.242E+01 -.956E+01 0.233E+01 0.797E+00 -.401E+00 -.317E-02 -.278E-02 0.576E-04 0.187E+02 -.448E-05 -.558E+02 -.191E+02 -.817E-12 0.560E+02 0.424E+00 0.000E+00 -.244E+00 0.348E-02 -.627E-06 0.756E-02 -.187E+02 0.448E-05 0.558E+02 0.191E+02 -.539E-11 -.560E+02 -.424E+00 0.000E+00 0.244E+00 -.348E-02 0.627E-06 -.756E-02 0.302E+02 -.533E-05 0.773E+02 -.307E+02 0.314E-11 -.779E+02 0.516E+00 0.000E+00 0.644E+00 0.156E-02 -.292E-06 0.296E-03 -.302E+02 0.533E-05 -.773E+02 0.307E+02 -.298E-11 0.779E+02 -.516E+00 0.000E+00 -.644E+00 -.156E-02 0.292E-06 -.296E-03 0.206E+02 -.805E+02 0.303E+02 -.208E+02 0.807E+02 -.307E+02 0.232E+00 -.128E+00 0.336E+00 -.107E-02 0.994E-03 0.310E-02 -.206E+02 -.805E+02 -.303E+02 0.208E+02 0.807E+02 0.307E+02 -.232E+00 -.128E+00 -.336E+00 0.107E-02 0.993E-03 -.310E-02 -.206E+02 0.805E+02 -.303E+02 0.208E+02 -.807E+02 0.307E+02 -.232E+00 0.128E+00 -.336E+00 0.107E-02 -.994E-03 -.310E-02 0.206E+02 0.805E+02 0.303E+02 -.208E+02 -.807E+02 -.307E+02 0.232E+00 0.128E+00 0.336E+00 -.107E-02 -.993E-03 0.310E-02 0.292E+02 -.214E+03 0.977E+02 -.392E+02 0.249E+03 -.118E+03 0.100E+02 -.354E+02 0.198E+02 0.225E-02 0.207E-02 -.300E-02 -.292E+02 -.214E+03 -.977E+02 0.392E+02 0.249E+03 0.118E+03 -.100E+02 -.354E+02 -.198E+02 -.225E-02 0.207E-02 0.300E-02 -.292E+02 0.214E+03 -.977E+02 0.392E+02 -.249E+03 0.118E+03 -.100E+02 0.354E+02 -.198E+02 -.225E-02 -.207E-02 0.300E-02 0.292E+02 0.214E+03 0.977E+02 -.392E+02 -.249E+03 -.118E+03 0.100E+02 0.354E+02 0.198E+02 0.225E-02 -.207E-02 -.300E-02 0.282E+01 0.223E+03 0.117E+03 -.118E+02 -.259E+03 -.139E+03 0.903E+01 0.356E+02 0.221E+02 -.437E-02 0.181E-02 0.344E-02 -.282E+01 0.223E+03 -.117E+03 0.118E+02 -.259E+03 0.139E+03 -.903E+01 0.356E+02 -.221E+02 0.437E-02 0.180E-02 -.344E-02 -.282E+01 -.223E+03 -.117E+03 0.118E+02 0.259E+03 0.139E+03 -.903E+01 -.356E+02 -.221E+02 0.437E-02 -.181E-02 -.344E-02 0.282E+01 -.223E+03 0.117E+03 -.118E+02 0.259E+03 -.139E+03 0.903E+01 -.356E+02 0.221E+02 -.437E-02 -.180E-02 0.344E-02 0.331E+02 0.203E+01 -.239E+03 -.474E+02 -.279E+01 0.280E+03 0.144E+02 0.734E+00 -.418E+02 0.443E-04 0.398E-02 -.367E-02 -.331E+02 0.203E+01 0.239E+03 0.474E+02 -.279E+01 -.280E+03 -.144E+02 0.734E+00 0.418E+02 -.453E-04 0.398E-02 0.368E-02 -.331E+02 -.203E+01 0.239E+03 0.474E+02 0.279E+01 -.280E+03 -.144E+02 -.734E+00 0.418E+02 -.443E-04 -.398E-02 0.367E-02 0.331E+02 -.203E+01 -.239E+03 -.474E+02 0.279E+01 0.280E+03 0.144E+02 -.734E+00 -.418E+02 0.453E-04 -.398E-02 -.368E-02 -.142E+02 -.202E+03 0.107E+03 0.590E+01 0.236E+03 -.124E+03 0.840E+01 -.339E+02 0.176E+02 -.303E-03 -.496E-03 0.267E-02 0.142E+02 -.202E+03 -.107E+03 -.590E+01 0.236E+03 0.124E+03 -.840E+01 -.339E+02 -.176E+02 0.303E-03 -.497E-03 -.267E-02 0.142E+02 0.202E+03 -.107E+03 -.590E+01 -.236E+03 0.124E+03 -.840E+01 0.339E+02 -.176E+02 0.303E-03 0.496E-03 -.267E-02 -.142E+02 0.202E+03 0.107E+03 0.590E+01 -.236E+03 -.124E+03 0.840E+01 0.339E+02 0.176E+02 -.303E-03 0.497E-03 0.267E-02 0.194E+02 0.198E+03 0.109E+03 -.302E+02 -.231E+03 -.127E+03 0.109E+02 0.332E+02 0.180E+02 0.521E-02 0.384E-02 0.254E-02 -.194E+02 0.198E+03 -.109E+03 0.302E+02 -.231E+03 0.127E+03 -.109E+02 0.332E+02 -.180E+02 -.521E-02 0.384E-02 -.254E-02 -.194E+02 -.198E+03 -.109E+03 0.302E+02 0.231E+03 0.127E+03 -.109E+02 -.332E+02 -.180E+02 -.521E-02 -.384E-02 -.254E-02 0.194E+02 -.198E+03 0.109E+03 -.302E+02 0.231E+03 -.127E+03 0.109E+02 -.332E+02 0.180E+02 0.521E-02 -.384E-02 0.254E-02 0.329E+02 -.143E+01 -.217E+03 -.451E+02 0.267E+01 0.255E+03 0.122E+02 -.121E+01 -.386E+02 0.378E-02 0.503E-02 0.705E-02 -.329E+02 -.143E+01 0.217E+03 0.451E+02 0.267E+01 -.255E+03 -.122E+02 -.121E+01 0.386E+02 -.378E-02 0.503E-02 -.705E-02 -.329E+02 0.143E+01 0.217E+03 0.451E+02 -.267E+01 -.255E+03 -.122E+02 0.121E+01 0.386E+02 -.378E-02 -.503E-02 -.705E-02 0.329E+02 0.143E+01 -.217E+03 -.451E+02 -.267E+01 0.255E+03 0.122E+02 0.121E+01 -.386E+02 0.378E-02 -.503E-02 0.705E-02 -.247E+03 -.490E+02 -.984E+01 0.287E+03 0.556E+02 0.135E+02 -.405E+02 -.655E+01 -.373E+01 -.250E-02 0.230E-02 0.205E-03 0.247E+03 -.490E+02 0.984E+01 -.287E+03 0.556E+02 -.135E+02 0.405E+02 -.655E+01 0.373E+01 0.250E-02 0.230E-02 -.205E-03 0.247E+03 0.490E+02 0.984E+01 -.287E+03 -.556E+02 -.135E+02 0.405E+02 0.655E+01 0.373E+01 0.250E-02 -.230E-02 -.205E-03 -.247E+03 0.490E+02 -.984E+01 0.287E+03 -.556E+02 0.135E+02 -.405E+02 0.655E+01 -.373E+01 -.250E-02 -.230E-02 0.205E-03 -.270E+03 0.180E+02 0.186E-01 0.317E+03 -.191E+02 0.676E+00 -.470E+02 0.106E+01 -.707E+00 0.288E-03 0.279E-02 0.157E-02 0.270E+03 0.180E+02 -.186E-01 -.317E+03 -.191E+02 -.676E+00 0.470E+02 0.106E+01 0.707E+00 -.289E-03 0.279E-02 -.157E-02 0.270E+03 -.180E+02 -.186E-01 -.317E+03 0.191E+02 -.676E+00 0.470E+02 -.106E+01 0.707E+00 -.288E-03 -.279E-02 -.157E-02 -.270E+03 -.180E+02 0.186E-01 0.317E+03 0.191E+02 0.676E+00 -.470E+02 -.106E+01 -.707E+00 0.289E-03 -.279E-02 0.157E-02 -.272E+01 0.149E-04 -.115E+03 -.110E+02 0.287E-11 0.820E+02 0.138E+02 0.000E+00 0.331E+02 -.645E-02 -.295E-06 0.102E-01 0.272E+01 -.149E-04 0.115E+03 0.110E+02 -.103E-11 -.820E+02 -.138E+02 0.000E+00 -.331E+02 0.645E-02 0.295E-06 -.102E-01 0.156E+01 0.440E-05 -.110E+03 -.627E+01 -.849E-12 0.776E+02 0.474E+01 0.000E+00 0.327E+02 0.207E-02 0.669E-07 -.400E-02 -.156E+01 -.440E-05 0.110E+03 0.627E+01 0.928E-11 -.776E+02 -.474E+01 0.000E+00 -.327E+02 -.207E-02 -.669E-07 0.400E-02 0.228E+02 0.537E+02 0.650E+00 -.279E+02 -.215E+02 -.108E+02 0.500E+01 -.322E+02 0.101E+02 0.408E-02 0.158E-02 -.183E-02 -.228E+02 0.537E+02 -.650E+00 0.279E+02 -.215E+02 0.108E+02 -.500E+01 -.322E+02 -.101E+02 -.408E-02 0.158E-02 0.183E-02 -.228E+02 -.537E+02 -.650E+00 0.279E+02 0.215E+02 0.108E+02 -.500E+01 0.322E+02 -.101E+02 -.408E-02 -.158E-02 0.183E-02 0.228E+02 -.537E+02 0.650E+00 -.279E+02 0.215E+02 -.108E+02 0.500E+01 0.322E+02 0.101E+02 0.408E-02 -.158E-02 -.183E-02 0.182E+02 -.105E+03 0.152E+03 -.534E+02 0.983E+02 -.171E+03 0.352E+02 0.668E+01 0.186E+02 -.785E-03 0.465E-02 0.688E-02 -.182E+02 -.105E+03 -.152E+03 0.534E+02 0.983E+02 0.171E+03 -.352E+02 0.668E+01 -.186E+02 0.785E-03 0.465E-02 -.688E-02 -.182E+02 0.105E+03 -.152E+03 0.534E+02 -.983E+02 0.171E+03 -.352E+02 -.668E+01 -.186E+02 0.785E-03 -.465E-02 -.688E-02 0.182E+02 0.105E+03 0.152E+03 -.534E+02 -.983E+02 -.171E+03 0.352E+02 -.668E+01 0.186E+02 -.785E-03 -.465E-02 0.688E-02 0.245E+02 0.125E+03 0.671E+02 -.618E+02 -.115E+03 -.625E+02 0.374E+02 -.968E+01 -.457E+01 0.498E-02 0.119E-01 -.197E-01 -.245E+02 0.125E+03 -.671E+02 0.618E+02 -.115E+03 0.625E+02 -.374E+02 -.968E+01 0.457E+01 -.498E-02 0.119E-01 0.197E-01 -.245E+02 -.125E+03 -.671E+02 0.618E+02 0.115E+03 0.625E+02 -.374E+02 0.968E+01 0.457E+01 -.498E-02 -.119E-01 0.197E-01 0.245E+02 -.125E+03 0.671E+02 -.618E+02 0.115E+03 -.625E+02 0.374E+02 0.968E+01 -.457E+01 0.498E-02 -.119E-01 -.197E-01 -.178E+02 0.351E+02 -.285E+02 0.388E+02 -.131E+02 0.411E+02 -.210E+02 -.221E+02 -.126E+02 0.972E-03 0.367E-02 0.446E-02 0.178E+02 0.351E+02 0.285E+02 -.388E+02 -.131E+02 -.411E+02 0.210E+02 -.221E+02 0.126E+02 -.972E-03 0.368E-02 -.446E-02 0.178E+02 -.351E+02 0.285E+02 -.388E+02 0.131E+02 -.411E+02 0.210E+02 0.221E+02 0.126E+02 -.972E-03 -.367E-02 -.446E-02 -.178E+02 -.351E+02 -.285E+02 0.388E+02 0.131E+02 0.411E+02 -.210E+02 0.221E+02 -.126E+02 0.972E-03 -.368E-02 0.446E-02 0.310E+02 0.132E-04 -.515E+02 -.592E+02 0.916E-11 0.288E+02 0.282E+02 0.271E-19 0.227E+02 0.519E-02 0.314E-06 -.166E-01 -.310E+02 -.132E-04 0.515E+02 0.592E+02 0.192E-12 -.288E+02 -.282E+02 -.271E-19 -.227E+02 -.519E-02 -.314E-06 0.166E-01 -.713E+02 0.381E-05 -.369E+02 0.790E+02 0.189E-12 0.385E+02 -.781E+01 0.000E+00 -.152E+01 0.816E-03 -.764E-07 0.130E-02 0.713E+02 -.381E-05 0.369E+02 -.790E+02 -.529E-12 -.385E+02 0.781E+01 0.000E+00 0.152E+01 -.816E-03 0.764E-07 -.130E-02 0.329E+02 0.154E-05 -.906E+02 -.369E+02 0.373E-12 0.980E+02 0.408E+01 0.000E+00 -.739E+01 0.138E-04 -.445E-07 0.995E-03 -.329E+02 -.154E-05 0.906E+02 0.369E+02 0.109E-12 -.980E+02 -.408E+01 0.000E+00 0.739E+01 -.138E-04 0.445E-07 -.995E-03 -.530E+02 0.447E-05 -.378E+02 0.598E+02 0.198E-11 0.405E+02 -.677E+01 0.000E+00 -.267E+01 -.159E-03 0.338E-07 -.108E-02 0.530E+02 -.447E-05 0.378E+02 -.598E+02 0.751E-12 -.405E+02 0.677E+01 0.000E+00 0.267E+01 0.159E-03 -.338E-07 0.108E-02 0.472E+02 0.992E-06 -.900E+02 -.522E+02 0.410E-12 0.968E+02 0.509E+01 0.000E+00 -.672E+01 0.317E-03 -.957E-08 -.107E-02 -.472E+02 -.992E-06 0.900E+02 0.522E+02 0.223E-11 -.968E+02 -.509E+01 0.000E+00 0.672E+01 -.317E-03 0.957E-08 0.107E-02 -.366E+02 0.275E+02 -.480E+02 0.411E+02 -.295E+02 0.532E+02 -.445E+01 0.195E+01 -.512E+01 0.193E-03 0.210E-03 -.939E-03 0.366E+02 0.275E+02 0.480E+02 -.411E+02 -.295E+02 -.532E+02 0.445E+01 0.195E+01 0.512E+01 -.193E-03 0.210E-03 0.939E-03 0.366E+02 -.275E+02 0.480E+02 -.411E+02 0.295E+02 -.532E+02 0.445E+01 -.195E+01 0.512E+01 -.193E-03 -.210E-03 0.939E-03 -.366E+02 -.275E+02 -.480E+02 0.411E+02 0.295E+02 0.532E+02 -.445E+01 -.195E+01 -.512E+01 0.193E-03 -.210E-03 -.939E-03 0.407E+02 0.657E+02 0.191E+02 -.449E+02 -.718E+02 -.209E+02 0.421E+01 0.612E+01 0.178E+01 0.339E-03 0.393E-03 -.425E-03 -.407E+02 0.657E+02 -.191E+02 0.449E+02 -.718E+02 0.209E+02 -.421E+01 0.612E+01 -.178E+01 -.339E-03 0.393E-03 0.425E-03 -.407E+02 -.657E+02 -.191E+02 0.449E+02 0.718E+02 0.209E+02 -.421E+01 -.612E+01 -.178E+01 -.339E-03 -.393E-03 0.425E-03 0.407E+02 -.657E+02 0.191E+02 -.449E+02 0.718E+02 -.209E+02 0.421E+01 -.612E+01 0.178E+01 0.339E-03 -.393E-03 -.425E-03 -.624E+02 -.183E+02 0.456E+02 0.693E+02 0.180E+02 -.491E+02 -.695E+01 0.338E+00 0.350E+01 -.848E-04 0.466E-03 0.760E-03 0.624E+02 -.183E+02 -.456E+02 -.693E+02 0.180E+02 0.491E+02 0.695E+01 0.338E+00 -.350E+01 0.848E-04 0.466E-03 -.760E-03 0.624E+02 0.183E+02 -.456E+02 -.693E+02 -.180E+02 0.491E+02 0.695E+01 -.338E+00 -.350E+01 0.848E-04 -.466E-03 -.760E-03 -.624E+02 0.183E+02 0.456E+02 0.693E+02 -.180E+02 -.491E+02 -.695E+01 -.338E+00 0.350E+01 -.848E-04 -.466E-03 0.760E-03 -.193E+02 -.454E+02 -.240E+02 0.206E+02 0.489E+02 0.308E+02 -.129E+01 -.356E+01 -.686E+01 -.205E-03 0.244E-03 0.954E-03 0.193E+02 -.454E+02 0.240E+02 -.206E+02 0.489E+02 -.308E+02 0.129E+01 -.356E+01 0.686E+01 0.205E-03 0.244E-03 -.955E-03 0.193E+02 0.454E+02 0.240E+02 -.206E+02 -.489E+02 -.308E+02 0.129E+01 0.356E+01 0.686E+01 0.205E-03 -.244E-03 -.954E-03 -.193E+02 0.454E+02 -.240E+02 0.206E+02 -.489E+02 0.308E+02 -.129E+01 0.356E+01 -.686E+01 -.205E-03 -.244E-03 0.955E-03 -.444E+02 0.197E+02 0.632E+02 0.488E+02 -.184E+02 -.701E+02 -.446E+01 -.132E+01 0.686E+01 -.351E-03 0.979E-03 -.354E-03 0.444E+02 0.197E+02 -.632E+02 -.488E+02 -.184E+02 0.701E+02 0.446E+01 -.132E+01 -.686E+01 0.350E-03 0.979E-03 0.354E-03 0.444E+02 -.197E+02 -.632E+02 -.488E+02 0.184E+02 0.701E+02 0.446E+01 0.132E+01 -.686E+01 0.351E-03 -.979E-03 0.354E-03 -.444E+02 -.197E+02 0.632E+02 0.488E+02 0.184E+02 -.701E+02 -.446E+01 0.132E+01 0.686E+01 -.350E-03 -.979E-03 -.354E-03 -.410E+02 0.595E+02 -.223E+02 0.451E+02 -.646E+02 0.273E+02 -.405E+01 0.503E+01 -.506E+01 0.663E-03 0.496E-03 -.156E-02 0.410E+02 0.595E+02 0.223E+02 -.451E+02 -.646E+02 -.273E+02 0.405E+01 0.503E+01 0.506E+01 -.663E-03 0.496E-03 0.156E-02 0.410E+02 -.595E+02 0.223E+02 -.451E+02 0.646E+02 -.273E+02 0.405E+01 -.503E+01 0.506E+01 -.663E-03 -.496E-03 0.156E-02 -.410E+02 -.595E+02 -.223E+02 0.451E+02 0.646E+02 0.273E+02 -.405E+01 -.503E+01 -.506E+01 0.663E-03 -.496E-03 -.156E-02 -.183E+01 0.803E+02 -.401E+01 0.245E+01 -.880E+02 0.353E+01 -.652E+00 0.765E+01 0.468E+00 0.438E-03 -.185E-04 0.706E-03 0.183E+01 0.803E+02 0.401E+01 -.245E+01 -.880E+02 -.353E+01 0.652E+00 0.765E+01 -.468E+00 -.438E-03 -.184E-04 -.706E-03 0.183E+01 -.803E+02 0.401E+01 -.245E+01 0.880E+02 -.353E+01 0.652E+00 -.765E+01 -.468E+00 -.438E-03 0.185E-04 -.706E-03 -.183E+01 -.803E+02 -.401E+01 0.245E+01 0.880E+02 0.353E+01 -.652E+00 -.765E+01 0.468E+00 0.438E-03 0.184E-04 0.706E-03 0.443E+02 -.104E+02 0.216E+02 -.509E+02 0.121E+02 -.255E+02 0.659E+01 -.173E+01 0.387E+01 0.999E-04 0.584E-03 0.995E-03 -.443E+02 -.104E+02 -.216E+02 0.509E+02 0.121E+02 0.255E+02 -.659E+01 -.173E+01 -.387E+01 -.999E-04 0.584E-03 -.995E-03 -.443E+02 0.104E+02 -.216E+02 0.509E+02 -.121E+02 0.255E+02 -.659E+01 0.173E+01 -.387E+01 -.999E-04 -.584E-03 -.995E-03 0.443E+02 0.104E+02 0.216E+02 -.509E+02 -.121E+02 -.255E+02 0.659E+01 0.173E+01 0.387E+01 0.999E-04 -.584E-03 0.995E-03 -.592E+02 0.518E-05 0.165E+02 0.662E+02 0.361E-12 -.190E+02 -.699E+01 0.000E+00 0.251E+01 -.907E-03 0.367E-07 -.985E-03 0.592E+02 -.518E-05 -.165E+02 -.662E+02 -.629E-13 0.190E+02 0.699E+01 0.000E+00 -.251E+01 0.907E-03 -.367E-07 0.985E-03 0.129E+02 0.146E-05 -.797E+02 -.133E+02 0.112E-11 0.879E+02 0.395E+00 -.212E-21 -.810E+01 0.342E-06 0.592E-07 -.312E-03 -.129E+02 -.146E-05 0.797E+02 0.133E+02 0.581E-13 -.879E+02 -.395E+00 0.212E-21 0.810E+01 -.342E-06 -.592E-07 0.312E-03 ----------------------------------------------------------------------------------------------- -.375E-10 -.844E-10 0.326E-10 -.613E-12 -.712E-12 -.327E-12 -.833E-15 -.711E-14 0.000E+00 -.702E-11 0.118E-11 0.225E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.36174 0.00000 3.87224 0.005159 0.000000 0.007545 5.49536 0.00000 5.45824 -0.005159 0.000000 -0.007545 2.97584 0.00000 8.81617 -0.011881 0.000000 0.015464 15.88126 0.00000 0.51432 0.011881 0.000000 -0.015464 22.84592 4.94768 7.81695 0.000977 -0.007392 0.004704 15.73258 4.94768 1.40351 -0.000977 -0.007392 -0.004704 5.87188 3.05725 1.45852 -0.000977 0.007392 -0.004704 12.98522 3.05725 7.87196 0.000977 0.007392 0.004704 9.42855 0.00000 4.66524 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.49820 4.00247 4.69275 -0.000000 0.000000 0.000000 14.35890 4.00247 4.63774 -0.000000 0.000000 0.000000 19.53747 4.00670 2.19526 0.010375 -0.009661 -0.035394 19.04104 4.00670 7.02520 -0.010375 -0.009661 0.035394 9.18033 3.99824 7.08021 -0.010375 0.009661 0.035394 9.67677 3.99824 2.25027 0.010375 0.009661 -0.035394 21.17305 5.28706 4.76538 0.048592 0.040370 -0.028510 17.40546 5.28706 4.45509 -0.048592 0.040370 0.028510 7.54476 2.71787 4.51010 -0.048592 -0.040370 0.028510 11.31234 2.71787 4.82039 0.048592 -0.040370 -0.028510 16.92441 2.72925 9.22188 -0.025530 0.008658 0.007417 21.65410 2.72925 -0.00142 0.025530 0.008658 -0.007417 11.79339 5.27568 0.05359 0.025530 -0.008658 -0.007417 7.06371 5.27568 9.27689 -0.025530 -0.008658 0.007417 3.82650 0.00000 2.59972 -0.000631 0.000000 -0.000489 15.03060 0.00000 6.73076 0.000631 0.000000 0.000489 2.22328 0.00000 5.79189 -0.007611 0.000000 0.001146 16.63382 0.00000 3.53859 0.007611 0.000000 -0.001146 23.21645 6.22308 1.14085 -0.012018 0.006194 -0.009732 15.36206 6.22308 8.07961 0.012018 0.006194 0.009732 5.50135 1.78186 8.13462 0.012018 -0.006194 0.009732 13.35575 1.78186 1.19586 -0.012018 -0.006194 -0.009732 20.31881 3.84712 8.58111 -0.048970 0.061156 -0.033279 18.25970 3.84712 0.63936 0.048970 0.061156 0.033279 8.39899 4.15782 0.69437 0.048970 -0.061156 0.033279 10.45811 4.15782 8.63612 -0.048970 -0.061156 -0.033279 20.75254 4.16076 3.89615 0.041356 0.015969 0.056764 17.82597 4.16076 5.32431 -0.041356 0.015969 -0.056764 7.96526 3.84418 5.37932 -0.041356 -0.015969 -0.056764 10.89184 3.84418 3.95116 0.041356 -0.015969 0.056764 20.59744 5.12990 6.11313 0.001919 -0.005263 -0.021216 17.98107 5.12990 3.10733 -0.001919 -0.005263 0.021216 8.12037 2.87503 3.16234 -0.001919 0.005263 0.021216 10.73673 2.87503 6.16814 0.001919 0.005263 -0.021216 20.72979 6.58467 4.14773 0.022117 -0.013646 0.018944 17.84872 6.58467 5.07274 -0.022117 -0.013646 -0.018944 7.98801 1.42026 5.12775 -0.022117 0.013646 -0.018944 10.86909 1.42026 4.20274 0.022117 0.013646 0.018944 20.28039 1.43645 8.87530 -0.063700 -0.094508 -0.014656 18.29812 1.43645 0.34516 0.063700 -0.094508 0.014656 8.43742 6.56848 0.40017 0.063700 0.094508 0.014656 10.41968 6.56848 8.93031 -0.063700 0.094508 -0.014656 21.12714 2.93352 1.38226 -0.042083 0.025634 0.069304 17.45137 2.93352 7.83820 0.042083 0.025634 -0.069304 7.59067 5.07142 7.89321 0.042083 -0.025634 -0.069304 11.26643 5.07142 1.43727 -0.042083 -0.025634 0.069304 22.66139 5.35800 4.86252 -0.108092 -0.020950 -0.024061 15.91712 5.35800 4.35794 0.108092 -0.020950 0.024061 6.05641 2.64694 4.41295 0.108092 0.020950 0.024061 12.80069 2.64694 4.91753 -0.108092 0.020950 -0.024061 3.40231 2.69110 0.12277 0.100332 -0.007913 0.017319 15.45479 2.69110 9.20771 -0.100332 -0.007913 -0.017319 25.31549 5.31384 9.15270 -0.100332 0.007913 -0.017319 13.26302 5.31384 0.06776 0.100332 0.007913 0.017319 0.67235 0.00000 1.97133 0.051570 0.000000 0.051106 18.18475 0.00000 7.35915 -0.051570 0.000000 -0.051106 9.96595 0.00000 6.62245 0.029703 0.000000 -0.000855 8.89115 0.00000 2.70803 -0.029703 0.000000 0.000855 3.61078 2.74759 6.08567 -0.032438 0.009580 -0.037015 15.24632 2.74759 3.24481 0.032438 0.009580 0.037015 25.10703 5.25734 3.18980 0.032438 -0.009580 0.037015 13.47148 5.25734 6.03066 -0.032438 -0.009580 -0.037015 20.24200 5.82920 1.52003 0.040305 -0.012726 0.004696 18.33650 5.82920 7.70043 -0.040305 -0.012726 -0.004696 8.47580 2.17574 7.75544 -0.040305 0.012726 -0.004696 10.38130 2.17574 1.57504 0.040305 0.012726 0.004696 19.74677 2.28946 6.08850 0.041986 -0.003195 -0.005255 18.83174 2.28946 3.13196 -0.041986 -0.003195 0.005255 8.97103 5.71547 3.18697 -0.041986 0.003195 0.005255 9.88607 5.71547 6.14351 0.041986 0.003195 -0.005255 3.58767 2.99431 3.17477 -0.041013 -0.002503 -0.025440 15.26943 2.99431 6.15571 0.041013 -0.002503 0.025440 25.13013 5.01062 6.10070 0.041013 0.002503 0.025440 13.44838 5.01062 3.11976 -0.041013 0.002503 -0.025440 12.25808 0.00000 7.84489 0.011702 0.000000 0.032007 6.59902 0.00000 1.48559 -0.011702 0.000000 -0.032007 1.63587 0.00000 2.17651 -0.065401 0.000000 -0.010862 17.22123 0.00000 7.15397 0.065401 0.000000 0.010862 0.21350 0.00000 2.82827 -0.002231 0.000000 -0.032953 18.64360 0.00000 6.50222 0.002231 0.000000 0.032953 10.89148 0.00000 7.00416 -0.045399 0.000000 -0.011705 7.96562 0.00000 2.32632 0.045399 0.000000 0.011705 9.38319 0.00000 7.40041 0.011826 0.000000 -0.004192 9.47391 0.00000 1.93007 -0.011826 0.000000 0.004192 4.23990 2.44801 6.81040 0.016411 -0.010768 0.038326 14.61720 2.44801 2.52008 -0.016411 -0.010768 -0.038326 24.47791 5.55693 2.46507 -0.016411 0.010768 -0.038326 14.10060 5.55693 6.75539 0.016411 0.010768 0.038326 3.07719 1.94138 5.86296 0.007465 0.006542 -0.000538 15.77991 1.94138 3.46752 -0.007465 0.006542 0.000538 25.64062 6.06356 3.41251 -0.007465 -0.006542 0.000538 12.93789 6.06356 5.80795 0.007465 -0.006542 -0.000538 21.13604 5.78925 1.09678 -0.026275 -0.010118 -0.013932 17.44247 5.78925 8.12369 0.026275 -0.010118 0.013932 7.58177 2.21569 8.17870 0.026275 0.010118 0.013932 11.27533 2.21569 1.15179 -0.026275 0.010118 -0.013932 20.42680 6.27410 2.38348 -0.017441 0.005989 0.004113 18.15171 6.27410 6.83698 0.017441 0.005989 -0.004113 8.29100 1.73084 6.89199 0.017441 -0.005989 -0.004113 10.56610 1.73084 2.43849 -0.017441 -0.005989 0.004113 20.29449 2.43630 5.29082 -0.027349 -0.008898 0.023482 18.28402 2.43630 3.92964 0.027349 -0.008898 -0.023482 8.42332 5.56863 3.98465 0.027349 0.008898 -0.023482 10.43378 5.56863 5.34583 -0.027349 0.008898 0.023482 20.25180 1.69082 6.67926 -0.008257 0.031054 -0.058101 18.32671 1.69082 2.54120 0.008257 0.031054 0.058101 8.46600 6.31412 2.59621 0.008257 -0.031054 0.058101 10.39110 6.31412 6.73427 -0.008257 -0.031054 -0.058101 3.66385 2.00950 3.10859 0.002750 -0.001366 0.002586 15.19325 2.00950 6.22190 -0.002750 -0.001366 -0.002586 25.05396 5.99543 6.16689 -0.002750 0.001366 -0.002586 13.52455 5.99543 3.05358 0.002750 0.001366 0.002586 22.47411 3.20016 2.57362 0.023865 -0.008329 0.012361 16.10440 3.20016 6.64684 -0.023865 -0.008329 -0.012361 6.24369 4.80478 6.70185 -0.023865 0.008329 -0.012361 12.61341 4.80478 2.62863 0.023865 0.008329 0.012361 13.20347 0.00000 7.53849 0.013152 0.000000 -0.001008 5.65363 0.00000 1.79199 -0.013152 0.000000 0.001008 12.23879 0.00000 8.82640 -0.007181 0.000000 0.001139 6.61831 0.00000 0.50409 0.007181 0.000000 -0.001139 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2404972489 eV energy without entropy= -689.2404972489 energy(sigma->0) = -689.24049725 d Force = 0.2938823E-02[ 0.219E-02, 0.369E-02] d Energy = 0.3016455E-02-0.776E-04 d Force =-0.5568451E+01[-0.557E+01,-0.557E+01] d Ewald =-0.8185246E+01 0.262E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4900457E-01 (-0.3529134E+01) number of electron 560.0000002 magnetization augmentation part 35.1344063 magnetization free energy = -0.676518354881E+03 energy without entropy= -0.676518354881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.6861572E-01 (-0.7397629E-01) number of electron 560.0000002 magnetization augmentation part 35.1157708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8475 0.8475 free energy = -0.676586970605E+03 energy without entropy= -0.676586970605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2106888E-02 (-0.1236458E-02) number of electron 560.0000002 magnetization augmentation part 35.1100486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5222 0.9966 2.0478 free energy = -0.676584863717E+03 energy without entropy= -0.676584863717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1940580E-03 (-0.1190097E-02) number of electron 560.0000002 magnetization augmentation part 35.1123227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 2.2930 0.9954 0.7953 free energy = -0.676585057775E+03 energy without entropy= -0.676585057775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1112783E-03 (-0.1897421E-03) number of electron 560.0000002 magnetization augmentation part 35.1122147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3420 2.4496 1.0536 1.0536 0.8113 free energy = -0.676585169053E+03 energy without entropy= -0.676585169053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3415313E-04 (-0.4295170E-04) number of electron 560.0000002 magnetization augmentation part 35.1115236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 2.4757 1.1450 1.1450 0.8506 0.8506 free energy = -0.676585134900E+03 energy without entropy= -0.676585134900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1777193E-04 (-0.6587012E-05) number of electron 560.0000002 magnetization augmentation part 35.1119456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3178 2.5741 1.3243 1.3243 0.8073 0.9385 0.9385 free energy = -0.676585117128E+03 energy without entropy= -0.676585117128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.5448121E-05 (-0.1816941E-05) number of electron 560.0000002 magnetization augmentation part 35.1119456 magnetization free energy = -0.676585111680E+03 energy without entropy= -0.676585111680E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3041 2 -35.3041 3 -34.8765 4 -34.8765 5 -34.8020 6 -34.8020 7 -34.8020 8 -34.8020 9 -38.9609 10 -38.8959 11 -38.8478 12 -38.8478 13 -38.8490 14 -38.8490 15 -38.8490 16 -38.8490 17 -95.0807 18 -95.0807 19 -95.0807 20 -95.0807 21 -94.6361 22 -94.6361 23 -94.6361 24 -94.6361 25 -93.7763 26 -93.7763 27 -93.2839 28 -93.2839 29 -93.1170 30 -93.1170 31 -93.1170 32 -93.1170 33 -74.2285 34 -74.2285 35 -74.2285 36 -74.2285 37 -74.6294 38 -74.6294 39 -74.6294 40 -74.6294 41 -74.5552 42 -74.5552 43 -74.5552 44 -74.5552 45 -74.7573 46 -74.7573 47 -74.7573 48 -74.7573 49 -74.3261 50 -74.3261 51 -74.3261 52 -74.3261 53 -74.3346 54 -74.3346 55 -74.3346 56 -74.3346 57 -74.6370 58 -74.6370 59 -74.6370 60 -74.6370 61 -73.9731 62 -73.9731 63 -73.9731 64 -73.9731 65 -75.0015 66 -75.0015 67 -74.7109 68 -74.7109 69 -74.9629 70 -74.9629 71 -74.9629 72 -74.9629 73 -74.6714 74 -74.6714 75 -74.6714 76 -74.6714 77 -75.2698 78 -75.2698 79 -75.2698 80 -75.2698 81 -74.9384 82 -74.9384 83 -74.9384 84 -74.9384 85 -75.0058 86 -75.0058 87 -38.4787 88 -38.4787 89 -38.9471 90 -38.9471 91 -37.8450 92 -37.8450 93 -38.7793 94 -38.7793 95 -38.1029 96 -38.1029 97 -38.1029 98 -38.1029 99 -38.4321 100 -38.4322 101 -38.4321 102 -38.4322 103 -38.0402 104 -38.0401 105 -38.0402 106 -38.0401 107 -38.2970 108 -38.2970 109 -38.2970 110 -38.2970 111 -38.8828 112 -38.8828 113 -38.8828 114 -38.8828 115 -38.7984 116 -38.7984 117 -38.7984 118 -38.7984 119 -38.4326 120 -38.4326 121 -38.4326 122 -38.4326 123 -38.2022 124 -38.2022 125 -38.2022 126 -38.2022 127 -38.4715 128 -38.4715 129 -38.6688 130 -38.6688 E-fermi : -0.0270 XC(G=0): -8.6577 alpha+bet : -7.9053 Fermi energy: -0.0269908853 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0277 2.00000 2 -28.0277 2.00000 3 -27.6211 2.00000 4 -27.6210 2.00000 5 -27.5410 2.00000 6 -27.5409 2.00000 7 -27.5344 2.00000 8 -27.5343 2.00000 9 -23.5184 2.00000 10 -23.5089 2.00000 11 -23.4462 2.00000 12 -23.4429 2.00000 13 -23.1073 2.00000 14 -23.1019 2.00000 15 -23.0502 2.00000 16 -23.0454 2.00000 17 -20.0134 2.00000 18 -19.9914 2.00000 19 -19.9083 2.00000 20 -19.8785 2.00000 21 -19.8235 2.00000 22 -19.8077 2.00000 23 -19.7467 2.00000 24 -19.7414 2.00000 25 -19.6698 2.00000 26 -19.6448 2.00000 27 -19.6282 2.00000 28 -19.6254 2.00000 29 -19.5810 2.00000 30 -19.5758 2.00000 31 -19.5669 2.00000 32 -19.5532 2.00000 33 -19.5458 2.00000 34 -19.5102 2.00000 35 -19.4984 2.00000 36 -19.4907 2.00000 37 -19.3450 2.00000 38 -19.3197 2.00000 39 -19.2759 2.00000 40 -19.2749 2.00000 41 -19.2704 2.00000 42 -19.2581 2.00000 43 -19.2352 2.00000 44 -19.2197 2.00000 45 -19.2120 2.00000 46 -19.1911 2.00000 47 -19.1438 2.00000 48 -19.1387 2.00000 49 -19.1049 2.00000 50 -19.0825 2.00000 51 -18.9443 2.00000 52 -18.9016 2.00000 53 -18.9002 2.00000 54 -18.8870 2.00000 55 -18.8515 2.00000 56 -18.8331 2.00000 57 -18.8288 2.00000 58 -18.8249 2.00000 59 -18.7891 2.00000 60 -18.7749 2.00000 61 -18.7351 2.00000 62 -18.7200 2.00000 63 -13.4510 2.00000 64 -13.4496 2.00000 65 -12.9063 2.00000 66 -12.8999 2.00000 67 -12.8756 2.00000 68 -12.8714 2.00000 69 -12.7561 2.00000 70 -12.7538 2.00000 71 -11.5414 2.00000 72 -11.5413 2.00000 73 -11.5321 2.00000 74 -11.5298 2.00000 75 -11.4997 2.00000 76 -11.4996 2.00000 77 -11.1675 2.00000 78 -11.1609 2.00000 79 -11.1391 2.00000 80 -11.1386 2.00000 81 -11.1313 2.00000 82 -11.1286 2.00000 83 -11.1149 2.00000 84 -11.1120 2.00000 85 -11.0879 2.00000 86 -11.0866 2.00000 87 -11.0637 2.00000 88 -11.0588 2.00000 89 -11.0376 2.00000 90 -11.0340 2.00000 91 -11.0328 2.00000 92 -11.0315 2.00000 93 -11.0231 2.00000 94 -11.0210 2.00000 95 -9.5446 2.00000 96 -9.3674 2.00000 97 -9.3260 2.00000 98 -9.1539 2.00000 99 -8.9993 2.00000 100 -8.7614 2.00000 101 -8.7602 2.00000 102 -8.6236 2.00000 103 -8.1126 2.00000 104 -7.9844 2.00000 105 -7.8123 2.00000 106 -7.7329 2.00000 107 -7.7128 2.00000 108 -7.7110 2.00000 109 -7.6719 2.00000 110 -7.6249 2.00000 111 -7.6007 2.00000 112 -7.5192 2.00000 113 -7.4795 2.00000 114 -7.4766 2.00000 115 -7.4642 2.00000 116 -7.4228 2.00000 117 -7.4124 2.00000 118 -7.3559 2.00000 119 -7.3557 2.00000 120 -7.3041 2.00000 121 -7.2445 2.00000 122 -7.2033 2.00000 123 -7.1448 2.00000 124 -7.0964 2.00000 125 -7.0526 2.00000 126 -6.9842 2.00000 127 -6.9640 2.00000 128 -6.8365 2.00000 129 -6.8199 2.00000 130 -6.7336 2.00000 131 -6.6697 2.00000 132 -6.6677 2.00000 133 -6.6666 2.00000 134 -6.6037 2.00000 135 -6.5716 2.00000 136 -6.5507 2.00000 137 -6.3960 2.00000 138 -6.3705 2.00000 139 -6.2977 2.00000 140 -6.2518 2.00000 141 -6.2279 2.00000 142 -6.1595 2.00000 143 -6.1071 2.00000 144 -6.0970 2.00000 145 -5.9121 2.00000 146 -5.9077 2.00000 147 -5.7221 2.00000 148 -5.6807 2.00000 149 -5.3854 2.00000 150 -5.3461 2.00000 151 -5.2028 2.00000 152 -5.1809 2.00000 153 -4.9702 2.00000 154 -4.8851 2.00000 155 -4.8829 2.00000 156 -4.8076 2.00000 157 -4.7629 2.00000 158 -4.7019 2.00000 159 -4.7017 2.00000 160 -4.5817 2.00000 161 -4.5816 2.00000 162 -4.5740 2.00000 163 -4.4620 2.00000 164 -4.4611 2.00000 165 -4.3483 2.00000 166 -4.3189 2.00000 167 -4.1606 2.00000 168 -4.1462 2.00000 169 -3.8694 2.00000 170 -3.7753 2.00000 171 -3.7640 2.00000 172 -3.7600 2.00000 173 -3.6857 2.00000 174 -3.6435 2.00000 175 -3.5715 2.00000 176 -3.5085 2.00000 177 -3.5015 2.00000 178 -3.4606 2.00000 179 -3.4389 2.00000 180 -3.3810 2.00000 181 -3.2937 2.00000 182 -3.2672 2.00000 183 -3.2450 2.00000 184 -3.2295 2.00000 185 -3.2286 2.00000 186 -3.2153 2.00000 187 -3.1812 2.00000 188 -3.1700 2.00000 189 -3.1220 2.00000 190 -3.1051 2.00000 191 -3.1038 2.00000 192 -3.0068 2.00000 193 -2.9897 2.00000 194 -2.9866 2.00000 195 -2.9038 2.00000 196 -2.8673 2.00000 197 -2.8350 2.00000 198 -2.8309 2.00000 199 -2.8111 2.00000 200 -2.7552 2.00000 201 -2.7405 2.00000 202 -2.7232 2.00000 203 -2.5732 2.00000 204 -2.5503 2.00000 205 -2.5436 2.00000 206 -2.5084 2.00000 207 -2.5066 2.00000 208 -2.4989 2.00000 209 -2.3824 2.00000 210 -2.3615 2.00000 211 -2.3327 2.00000 212 -2.3242 2.00000 213 -2.2687 2.00000 214 -2.2535 2.00000 215 -2.2386 2.00000 216 -2.2357 2.00000 217 -2.1526 2.00000 218 -2.1442 2.00000 219 -2.0483 2.00000 220 -2.0476 2.00000 221 -1.9719 2.00000 222 -1.9575 2.00000 223 -1.9053 2.00000 224 -1.7863 2.00000 225 -1.7795 2.00000 226 -1.7629 2.00000 227 -1.7375 2.00000 228 -1.7237 2.00000 229 -1.6090 2.00000 230 -1.5998 2.00000 231 -1.5732 2.00000 232 -1.5555 2.00000 233 -1.5237 2.00000 234 -1.5194 2.00000 235 -1.4100 2.00000 236 -1.4010 2.00000 237 -1.3855 2.00000 238 -1.3026 2.00000 239 -1.2960 2.00000 240 -1.2663 2.00000 241 -1.2614 2.00000 242 -1.2444 2.00000 243 -1.2375 2.00000 244 -1.2208 2.00000 245 -1.1869 2.00000 246 -1.1468 2.00000 247 -1.1344 2.00000 248 -1.1163 2.00000 249 -1.1016 2.00000 250 -1.0936 2.00000 251 -1.0875 2.00000 252 -1.0308 2.00000 253 -1.0086 2.00000 254 -0.9908 2.00000 255 -0.9562 2.00000 256 -0.9533 2.00000 257 -0.9512 2.00000 258 -0.9062 2.00000 259 -0.8857 2.00000 260 -0.8835 2.00000 261 -0.8753 2.00000 262 -0.8707 2.00000 263 -0.8386 2.00000 264 -0.8359 2.00000 265 -0.8349 2.00000 266 -0.8057 2.00000 267 -0.7691 2.00000 268 -0.7327 2.00000 269 -0.7029 2.00000 270 -0.6889 2.00000 271 -0.6775 2.00000 272 -0.6495 2.00000 273 -0.6399 2.00000 274 -0.6268 2.00000 275 -0.5578 2.00000 276 -0.5417 2.00000 277 -0.5064 2.00000 278 -0.4997 2.00000 279 -0.3762 2.00000 280 -0.3504 2.00000 281 4.6451 0.00000 282 5.7841 0.00000 283 5.9765 0.00000 284 6.2753 0.00000 285 6.3725 0.00000 286 6.5757 0.00000 287 6.6045 0.00000 288 6.7008 0.00000 289 6.8731 0.00000 290 6.9179 0.00000 291 7.1091 0.00000 292 7.1420 0.00000 293 7.1537 0.00000 294 7.2305 0.00000 295 7.3052 0.00000 296 7.3248 0.00000 297 7.3502 0.00000 298 7.3580 0.00000 299 7.6508 0.00000 300 7.6817 0.00000 301 7.6952 0.00000 302 7.7041 0.00000 303 7.7454 0.00000 304 7.7636 0.00000 305 7.7962 0.00000 306 7.8298 0.00000 307 7.8390 0.00000 308 7.8664 0.00000 309 7.8962 0.00000 310 7.9711 0.00000 311 7.9738 0.00000 312 8.0034 0.00000 313 8.0167 0.00000 314 8.0448 0.00000 315 8.0804 0.00000 316 8.1310 0.00000 317 8.1357 0.00000 318 8.1500 0.00000 319 8.2018 0.00000 320 8.2346 0.00000 321 8.2772 0.00000 322 8.2812 0.00000 323 8.3316 0.00000 324 8.4100 0.00000 325 8.4289 0.00000 326 8.4329 0.00000 327 8.4505 0.00000 328 8.4659 0.00000 329 8.5141 0.00000 330 8.5847 0.00000 331 8.6382 0.00000 332 8.6441 0.00000 333 8.6718 0.00000 334 8.7105 0.00000 335 8.7363 0.00000 336 8.7978 0.00000 337 8.8021 0.00000 338 8.8213 0.00000 339 8.9235 0.00000 340 8.9357 0.00000 341 8.9402 0.00000 342 8.9446 0.00000 343 8.9658 0.00000 344 9.0008 0.00000 345 9.0501 0.00000 346 9.1217 0.00000 347 9.1286 0.00000 348 9.1628 0.00000 349 9.1754 0.00000 350 9.2102 0.00000 351 9.2121 0.00000 352 9.2613 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0277 2.00000 2 -28.0277 2.00000 3 -27.6211 2.00000 4 -27.6211 2.00000 5 -27.5409 2.00000 6 -27.5409 2.00000 7 -27.5344 2.00000 8 -27.5344 2.00000 9 -23.5176 2.00000 10 -23.5097 2.00000 11 -23.4470 2.00000 12 -23.4421 2.00000 13 -23.1078 2.00000 14 -23.1014 2.00000 15 -23.0495 2.00000 16 -23.0460 2.00000 17 -20.0128 2.00000 18 -19.9923 2.00000 19 -19.9071 2.00000 20 -19.8804 2.00000 21 -19.8226 2.00000 22 -19.8069 2.00000 23 -19.7446 2.00000 24 -19.7444 2.00000 25 -19.6697 2.00000 26 -19.6414 2.00000 27 -19.6291 2.00000 28 -19.6280 2.00000 29 -19.5807 2.00000 30 -19.5771 2.00000 31 -19.5713 2.00000 32 -19.5544 2.00000 33 -19.5396 2.00000 34 -19.5061 2.00000 35 -19.5034 2.00000 36 -19.4897 2.00000 37 -19.3426 2.00000 38 -19.3221 2.00000 39 -19.2803 2.00000 40 -19.2728 2.00000 41 -19.2665 2.00000 42 -19.2597 2.00000 43 -19.2361 2.00000 44 -19.2241 2.00000 45 -19.2065 2.00000 46 -19.1916 2.00000 47 -19.1452 2.00000 48 -19.1371 2.00000 49 -19.0988 2.00000 50 -19.0883 2.00000 51 -18.9443 2.00000 52 -18.9017 2.00000 53 -18.9006 2.00000 54 -18.8873 2.00000 55 -18.8518 2.00000 56 -18.8324 2.00000 57 -18.8278 2.00000 58 -18.8256 2.00000 59 -18.7886 2.00000 60 -18.7752 2.00000 61 -18.7355 2.00000 62 -18.7199 2.00000 63 -13.4503 2.00000 64 -13.4502 2.00000 65 -12.9037 2.00000 66 -12.9028 2.00000 67 -12.8737 2.00000 68 -12.8731 2.00000 69 -12.7551 2.00000 70 -12.7546 2.00000 71 -11.5418 2.00000 72 -11.5413 2.00000 73 -11.5314 2.00000 74 -11.5305 2.00000 75 -11.4997 2.00000 76 -11.4996 2.00000 77 -11.1648 2.00000 78 -11.1646 2.00000 79 -11.1404 2.00000 80 -11.1403 2.00000 81 -11.1266 2.00000 82 -11.1263 2.00000 83 -11.1161 2.00000 84 -11.1153 2.00000 85 -11.0868 2.00000 86 -11.0868 2.00000 87 -11.0612 2.00000 88 -11.0611 2.00000 89 -11.0362 2.00000 90 -11.0358 2.00000 91 -11.0325 2.00000 92 -11.0323 2.00000 93 -11.0219 2.00000 94 -11.0219 2.00000 95 -9.5383 2.00000 96 -9.3788 2.00000 97 -9.3174 2.00000 98 -9.1727 2.00000 99 -8.9584 2.00000 100 -8.8100 2.00000 101 -8.7434 2.00000 102 -8.6193 2.00000 103 -8.0955 2.00000 104 -8.0101 2.00000 105 -7.8165 2.00000 106 -7.7247 2.00000 107 -7.7246 2.00000 108 -7.6827 2.00000 109 -7.6818 2.00000 110 -7.6249 2.00000 111 -7.5672 2.00000 112 -7.5626 2.00000 113 -7.4935 2.00000 114 -7.4611 2.00000 115 -7.4500 2.00000 116 -7.4144 2.00000 117 -7.3835 2.00000 118 -7.3673 2.00000 119 -7.3404 2.00000 120 -7.3369 2.00000 121 -7.2357 2.00000 122 -7.1768 2.00000 123 -7.1616 2.00000 124 -7.1190 2.00000 125 -7.0405 2.00000 126 -6.9856 2.00000 127 -6.9728 2.00000 128 -6.9399 2.00000 129 -6.7687 2.00000 130 -6.7173 2.00000 131 -6.6743 2.00000 132 -6.6660 2.00000 133 -6.6366 2.00000 134 -6.5843 2.00000 135 -6.5730 2.00000 136 -6.5474 2.00000 137 -6.4278 2.00000 138 -6.3564 2.00000 139 -6.3059 2.00000 140 -6.2435 2.00000 141 -6.2389 2.00000 142 -6.1614 2.00000 143 -6.1017 2.00000 144 -6.0992 2.00000 145 -5.9203 2.00000 146 -5.8990 2.00000 147 -5.7133 2.00000 148 -5.6889 2.00000 149 -5.3739 2.00000 150 -5.3536 2.00000 151 -5.2257 2.00000 152 -5.1778 2.00000 153 -4.9399 2.00000 154 -4.9231 2.00000 155 -4.8182 2.00000 156 -4.8153 2.00000 157 -4.7440 2.00000 158 -4.7368 2.00000 159 -4.6519 2.00000 160 -4.6327 2.00000 161 -4.5945 2.00000 162 -4.5698 2.00000 163 -4.4579 2.00000 164 -4.4512 2.00000 165 -4.3480 2.00000 166 -4.3419 2.00000 167 -4.1683 2.00000 168 -4.1415 2.00000 169 -3.8808 2.00000 170 -3.7887 2.00000 171 -3.7539 2.00000 172 -3.7472 2.00000 173 -3.6758 2.00000 174 -3.6541 2.00000 175 -3.5834 2.00000 176 -3.5395 2.00000 177 -3.4736 2.00000 178 -3.4681 2.00000 179 -3.4393 2.00000 180 -3.3959 2.00000 181 -3.2922 2.00000 182 -3.2505 2.00000 183 -3.2361 2.00000 184 -3.2339 2.00000 185 -3.2068 2.00000 186 -3.1872 2.00000 187 -3.1756 2.00000 188 -3.1612 2.00000 189 -3.1541 2.00000 190 -3.1123 2.00000 191 -3.0859 2.00000 192 -3.0122 2.00000 193 -3.0035 2.00000 194 -2.9699 2.00000 195 -2.9347 2.00000 196 -2.8737 2.00000 197 -2.8697 2.00000 198 -2.8132 2.00000 199 -2.7814 2.00000 200 -2.7419 2.00000 201 -2.7416 2.00000 202 -2.7161 2.00000 203 -2.5553 2.00000 204 -2.5475 2.00000 205 -2.5332 2.00000 206 -2.5255 2.00000 207 -2.5099 2.00000 208 -2.5041 2.00000 209 -2.3947 2.00000 210 -2.3548 2.00000 211 -2.3237 2.00000 212 -2.3220 2.00000 213 -2.2785 2.00000 214 -2.2611 2.00000 215 -2.2269 2.00000 216 -2.2228 2.00000 217 -2.1449 2.00000 218 -2.1371 2.00000 219 -2.1195 2.00000 220 -2.0218 2.00000 221 -1.9701 2.00000 222 -1.9633 2.00000 223 -1.8859 2.00000 224 -1.7968 2.00000 225 -1.7903 2.00000 226 -1.7451 2.00000 227 -1.7443 2.00000 228 -1.7332 2.00000 229 -1.6079 2.00000 230 -1.6050 2.00000 231 -1.5574 2.00000 232 -1.5511 2.00000 233 -1.5362 2.00000 234 -1.4868 2.00000 235 -1.4306 2.00000 236 -1.4017 2.00000 237 -1.3743 2.00000 238 -1.3138 2.00000 239 -1.3040 2.00000 240 -1.2631 2.00000 241 -1.2618 2.00000 242 -1.2429 2.00000 243 -1.2216 2.00000 244 -1.2177 2.00000 245 -1.1875 2.00000 246 -1.1623 2.00000 247 -1.1346 2.00000 248 -1.1250 2.00000 249 -1.0974 2.00000 250 -1.0761 2.00000 251 -1.0681 2.00000 252 -1.0493 2.00000 253 -1.0385 2.00000 254 -0.9828 2.00000 255 -0.9748 2.00000 256 -0.9475 2.00000 257 -0.9410 2.00000 258 -0.9237 2.00000 259 -0.9148 2.00000 260 -0.8855 2.00000 261 -0.8828 2.00000 262 -0.8516 2.00000 263 -0.8186 2.00000 264 -0.8111 2.00000 265 -0.8022 2.00000 266 -0.7963 2.00000 267 -0.7849 2.00000 268 -0.7348 2.00000 269 -0.7040 2.00000 270 -0.7007 2.00000 271 -0.6713 2.00000 272 -0.6592 2.00000 273 -0.6411 2.00000 274 -0.6373 2.00000 275 -0.5624 2.00000 276 -0.5483 2.00000 277 -0.5409 2.00000 278 -0.4353 2.00000 279 -0.3870 2.00000 280 -0.3683 2.00000 281 4.9997 0.00000 282 5.1631 0.00000 283 6.1013 0.00000 284 6.1561 0.00000 285 6.4148 0.00000 286 6.5644 0.00000 287 6.6052 0.00000 288 6.7863 0.00000 289 6.9544 0.00000 290 7.0912 0.00000 291 7.1013 0.00000 292 7.1712 0.00000 293 7.2497 0.00000 294 7.2571 0.00000 295 7.3196 0.00000 296 7.3786 0.00000 297 7.3974 0.00000 298 7.4736 0.00000 299 7.5437 0.00000 300 7.5634 0.00000 301 7.6141 0.00000 302 7.6711 0.00000 303 7.7092 0.00000 304 7.7381 0.00000 305 7.7685 0.00000 306 7.8055 0.00000 307 7.8817 0.00000 308 7.8853 0.00000 309 7.8992 0.00000 310 7.9048 0.00000 311 7.9701 0.00000 312 7.9767 0.00000 313 8.0260 0.00000 314 8.0310 0.00000 315 8.0693 0.00000 316 8.0943 0.00000 317 8.1447 0.00000 318 8.1675 0.00000 319 8.2106 0.00000 320 8.2566 0.00000 321 8.2756 0.00000 322 8.2757 0.00000 323 8.3374 0.00000 324 8.3737 0.00000 325 8.4056 0.00000 326 8.4386 0.00000 327 8.4427 0.00000 328 8.4627 0.00000 329 8.5223 0.00000 330 8.5553 0.00000 331 8.5971 0.00000 332 8.6060 0.00000 333 8.6503 0.00000 334 8.7288 0.00000 335 8.7513 0.00000 336 8.8295 0.00000 337 8.8309 0.00000 338 8.8425 0.00000 339 8.8877 0.00000 340 8.9248 0.00000 341 8.9485 0.00000 342 8.9527 0.00000 343 8.9615 0.00000 344 9.0045 0.00000 345 9.0308 0.00000 346 9.0707 0.00000 347 9.1324 0.00000 348 9.1505 0.00000 349 9.2082 0.00000 350 9.2107 0.00000 351 9.2342 0.00000 352 9.3169 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0277 2.00000 2 -28.0277 2.00000 3 -27.6211 2.00000 4 -27.6210 2.00000 5 -27.5410 2.00000 6 -27.5409 2.00000 7 -27.5344 2.00000 8 -27.5343 2.00000 9 -23.5169 2.00000 10 -23.5104 2.00000 11 -23.4479 2.00000 12 -23.4413 2.00000 13 -23.1084 2.00000 14 -23.1008 2.00000 15 -23.0490 2.00000 16 -23.0466 2.00000 17 -20.0141 2.00000 18 -19.9909 2.00000 19 -19.9077 2.00000 20 -19.8792 2.00000 21 -19.8219 2.00000 22 -19.8075 2.00000 23 -19.7461 2.00000 24 -19.7436 2.00000 25 -19.6701 2.00000 26 -19.6389 2.00000 27 -19.6303 2.00000 28 -19.6303 2.00000 29 -19.5792 2.00000 30 -19.5776 2.00000 31 -19.5757 2.00000 32 -19.5554 2.00000 33 -19.5335 2.00000 34 -19.5080 2.00000 35 -19.5045 2.00000 36 -19.4886 2.00000 37 -19.3385 2.00000 38 -19.3246 2.00000 39 -19.2864 2.00000 40 -19.2713 2.00000 41 -19.2625 2.00000 42 -19.2609 2.00000 43 -19.2359 2.00000 44 -19.2277 2.00000 45 -19.2015 2.00000 46 -19.1938 2.00000 47 -19.1503 2.00000 48 -19.1287 2.00000 49 -19.0955 2.00000 50 -19.0945 2.00000 51 -18.9443 2.00000 52 -18.9011 2.00000 53 -18.9009 2.00000 54 -18.8883 2.00000 55 -18.8519 2.00000 56 -18.8317 2.00000 57 -18.8270 2.00000 58 -18.8265 2.00000 59 -18.7882 2.00000 60 -18.7755 2.00000 61 -18.7360 2.00000 62 -18.7197 2.00000 63 -13.4511 2.00000 64 -13.4495 2.00000 65 -12.9065 2.00000 66 -12.8999 2.00000 67 -12.8750 2.00000 68 -12.8715 2.00000 69 -12.7565 2.00000 70 -12.7532 2.00000 71 -11.5422 2.00000 72 -11.5411 2.00000 73 -11.5312 2.00000 74 -11.5307 2.00000 75 -11.4998 2.00000 76 -11.4995 2.00000 77 -11.1672 2.00000 78 -11.1612 2.00000 79 -11.1396 2.00000 80 -11.1381 2.00000 81 -11.1322 2.00000 82 -11.1280 2.00000 83 -11.1144 2.00000 84 -11.1131 2.00000 85 -11.0875 2.00000 86 -11.0875 2.00000 87 -11.0638 2.00000 88 -11.0585 2.00000 89 -11.0381 2.00000 90 -11.0337 2.00000 91 -11.0334 2.00000 92 -11.0310 2.00000 93 -11.0231 2.00000 94 -11.0211 2.00000 95 -9.5429 2.00000 96 -9.3639 2.00000 97 -9.3191 2.00000 98 -9.1670 2.00000 99 -8.9697 2.00000 100 -8.8024 2.00000 101 -8.7968 2.00000 102 -8.5696 2.00000 103 -8.1032 2.00000 104 -7.9942 2.00000 105 -7.8221 2.00000 106 -7.7603 2.00000 107 -7.7143 2.00000 108 -7.6800 2.00000 109 -7.6759 2.00000 110 -7.6242 2.00000 111 -7.6193 2.00000 112 -7.4942 2.00000 113 -7.4822 2.00000 114 -7.4523 2.00000 115 -7.4495 2.00000 116 -7.4120 2.00000 117 -7.3950 2.00000 118 -7.3668 2.00000 119 -7.3390 2.00000 120 -7.3253 2.00000 121 -7.2354 2.00000 122 -7.2119 2.00000 123 -7.1876 2.00000 124 -7.1146 2.00000 125 -7.0504 2.00000 126 -6.9822 2.00000 127 -6.9398 2.00000 128 -6.8952 2.00000 129 -6.8484 2.00000 130 -6.7390 2.00000 131 -6.6545 2.00000 132 -6.6524 2.00000 133 -6.6285 2.00000 134 -6.5766 2.00000 135 -6.5634 2.00000 136 -6.5477 2.00000 137 -6.4031 2.00000 138 -6.3966 2.00000 139 -6.3027 2.00000 140 -6.2432 2.00000 141 -6.2346 2.00000 142 -6.1577 2.00000 143 -6.1107 2.00000 144 -6.0933 2.00000 145 -5.9303 2.00000 146 -5.8887 2.00000 147 -5.7044 2.00000 148 -5.6958 2.00000 149 -5.4043 2.00000 150 -5.3076 2.00000 151 -5.2474 2.00000 152 -5.1754 2.00000 153 -4.9709 2.00000 154 -4.9018 2.00000 155 -4.8182 2.00000 156 -4.7961 2.00000 157 -4.7486 2.00000 158 -4.6939 2.00000 159 -4.6624 2.00000 160 -4.6265 2.00000 161 -4.6223 2.00000 162 -4.5617 2.00000 163 -4.5276 2.00000 164 -4.3893 2.00000 165 -4.3614 2.00000 166 -4.3497 2.00000 167 -4.1726 2.00000 168 -4.1363 2.00000 169 -3.8956 2.00000 170 -3.7678 2.00000 171 -3.7634 2.00000 172 -3.7457 2.00000 173 -3.6850 2.00000 174 -3.6673 2.00000 175 -3.5455 2.00000 176 -3.5358 2.00000 177 -3.4973 2.00000 178 -3.4557 2.00000 179 -3.4235 2.00000 180 -3.4118 2.00000 181 -3.3067 2.00000 182 -3.2648 2.00000 183 -3.2558 2.00000 184 -3.2241 2.00000 185 -3.2026 2.00000 186 -3.1916 2.00000 187 -3.1710 2.00000 188 -3.1642 2.00000 189 -3.1135 2.00000 190 -3.1039 2.00000 191 -3.0981 2.00000 192 -3.0428 2.00000 193 -3.0114 2.00000 194 -2.9626 2.00000 195 -2.9052 2.00000 196 -2.8707 2.00000 197 -2.8448 2.00000 198 -2.7976 2.00000 199 -2.7932 2.00000 200 -2.7665 2.00000 201 -2.7204 2.00000 202 -2.7127 2.00000 203 -2.5776 2.00000 204 -2.5524 2.00000 205 -2.5368 2.00000 206 -2.5286 2.00000 207 -2.5015 2.00000 208 -2.4865 2.00000 209 -2.4085 2.00000 210 -2.3543 2.00000 211 -2.3399 2.00000 212 -2.2957 2.00000 213 -2.2890 2.00000 214 -2.2592 2.00000 215 -2.2197 2.00000 216 -2.2193 2.00000 217 -2.1803 2.00000 218 -2.1347 2.00000 219 -2.0515 2.00000 220 -2.0382 2.00000 221 -1.9809 2.00000 222 -1.9511 2.00000 223 -1.9067 2.00000 224 -1.8086 2.00000 225 -1.7925 2.00000 226 -1.7754 2.00000 227 -1.7396 2.00000 228 -1.7222 2.00000 229 -1.6117 2.00000 230 -1.5897 2.00000 231 -1.5622 2.00000 232 -1.5425 2.00000 233 -1.5408 2.00000 234 -1.4803 2.00000 235 -1.4206 2.00000 236 -1.3967 2.00000 237 -1.3961 2.00000 238 -1.3103 2.00000 239 -1.2948 2.00000 240 -1.2915 2.00000 241 -1.2726 2.00000 242 -1.2345 2.00000 243 -1.2306 2.00000 244 -1.2213 2.00000 245 -1.1780 2.00000 246 -1.1703 2.00000 247 -1.1333 2.00000 248 -1.1215 2.00000 249 -1.1010 2.00000 250 -1.1007 2.00000 251 -1.0496 2.00000 252 -1.0228 2.00000 253 -1.0126 2.00000 254 -0.9964 2.00000 255 -0.9599 2.00000 256 -0.9418 2.00000 257 -0.9417 2.00000 258 -0.9262 2.00000 259 -0.9244 2.00000 260 -0.9145 2.00000 261 -0.8768 2.00000 262 -0.8491 2.00000 263 -0.8350 2.00000 264 -0.8174 2.00000 265 -0.8160 2.00000 266 -0.7759 2.00000 267 -0.7706 2.00000 268 -0.7311 2.00000 269 -0.6936 2.00000 270 -0.6893 2.00000 271 -0.6748 2.00000 272 -0.6679 2.00000 273 -0.6506 2.00000 274 -0.6346 2.00000 275 -0.5688 2.00000 276 -0.5449 2.00000 277 -0.5384 2.00000 278 -0.4655 2.00000 279 -0.3822 2.00000 280 -0.3481 2.00000 281 5.1861 0.00000 282 5.3805 0.00000 283 5.4320 0.00000 284 5.9662 0.00000 285 6.5010 0.00000 286 6.6532 0.00000 287 6.8506 0.00000 288 6.9052 0.00000 289 6.9854 0.00000 290 7.1359 0.00000 291 7.1429 0.00000 292 7.1538 0.00000 293 7.2092 0.00000 294 7.3350 0.00000 295 7.3395 0.00000 296 7.3860 0.00000 297 7.4087 0.00000 298 7.4506 0.00000 299 7.5073 0.00000 300 7.5271 0.00000 301 7.5603 0.00000 302 7.7043 0.00000 303 7.7434 0.00000 304 7.7567 0.00000 305 7.7572 0.00000 306 7.7761 0.00000 307 7.8173 0.00000 308 7.8648 0.00000 309 7.9276 0.00000 310 7.9336 0.00000 311 7.9358 0.00000 312 7.9697 0.00000 313 8.0299 0.00000 314 8.0422 0.00000 315 8.0589 0.00000 316 8.1171 0.00000 317 8.1384 0.00000 318 8.1513 0.00000 319 8.1538 0.00000 320 8.2335 0.00000 321 8.2361 0.00000 322 8.2448 0.00000 323 8.3860 0.00000 324 8.4298 0.00000 325 8.4369 0.00000 326 8.4455 0.00000 327 8.4519 0.00000 328 8.4802 0.00000 329 8.5357 0.00000 330 8.5798 0.00000 331 8.6069 0.00000 332 8.6477 0.00000 333 8.6665 0.00000 334 8.7777 0.00000 335 8.7778 0.00000 336 8.8018 0.00000 337 8.8034 0.00000 338 8.8210 0.00000 339 8.8264 0.00000 340 8.8492 0.00000 341 8.8693 0.00000 342 8.9049 0.00000 343 8.9162 0.00000 344 9.0274 0.00000 345 9.0582 0.00000 346 9.0594 0.00000 347 9.0834 0.00000 348 9.0919 0.00000 349 9.1076 0.00000 350 9.2157 0.00000 351 9.2214 0.00000 352 9.3086 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0277 2.00000 2 -28.0277 2.00000 3 -27.6211 2.00000 4 -27.6210 2.00000 5 -27.5409 2.00000 6 -27.5409 2.00000 7 -27.5344 2.00000 8 -27.5343 2.00000 9 -23.5181 2.00000 10 -23.5086 2.00000 11 -23.4461 2.00000 12 -23.4428 2.00000 13 -23.1075 2.00000 14 -23.1022 2.00000 15 -23.0502 2.00000 16 -23.0455 2.00000 17 -20.0194 2.00000 18 -19.9979 2.00000 19 -19.9026 2.00000 20 -19.8723 2.00000 21 -19.8195 2.00000 22 -19.8126 2.00000 23 -19.7446 2.00000 24 -19.7390 2.00000 25 -19.6642 2.00000 26 -19.6469 2.00000 27 -19.6298 2.00000 28 -19.6248 2.00000 29 -19.5817 2.00000 30 -19.5754 2.00000 31 -19.5736 2.00000 32 -19.5566 2.00000 33 -19.5494 2.00000 34 -19.5085 2.00000 35 -19.5004 2.00000 36 -19.4756 2.00000 37 -19.3419 2.00000 38 -19.3178 2.00000 39 -19.2759 2.00000 40 -19.2746 2.00000 41 -19.2705 2.00000 42 -19.2581 2.00000 43 -19.2345 2.00000 44 -19.2239 2.00000 45 -19.2149 2.00000 46 -19.1781 2.00000 47 -19.1400 2.00000 48 -19.1388 2.00000 49 -19.1132 2.00000 50 -19.0877 2.00000 51 -18.9438 2.00000 52 -18.9036 2.00000 53 -18.9012 2.00000 54 -18.8895 2.00000 55 -18.8518 2.00000 56 -18.8330 2.00000 57 -18.8291 2.00000 58 -18.8275 2.00000 59 -18.7884 2.00000 60 -18.7741 2.00000 61 -18.7349 2.00000 62 -18.7198 2.00000 63 -13.4536 2.00000 64 -13.4532 2.00000 65 -12.9072 2.00000 66 -12.9014 2.00000 67 -12.8662 2.00000 68 -12.8651 2.00000 69 -12.7567 2.00000 70 -12.7525 2.00000 71 -11.5425 2.00000 72 -11.5419 2.00000 73 -11.5322 2.00000 74 -11.5304 2.00000 75 -11.5021 2.00000 76 -11.5015 2.00000 77 -11.1683 2.00000 78 -11.1618 2.00000 79 -11.1393 2.00000 80 -11.1391 2.00000 81 -11.1314 2.00000 82 -11.1285 2.00000 83 -11.1157 2.00000 84 -11.1134 2.00000 85 -11.0878 2.00000 86 -11.0866 2.00000 87 -11.0639 2.00000 88 -11.0588 2.00000 89 -11.0365 2.00000 90 -11.0343 2.00000 91 -11.0342 2.00000 92 -11.0316 2.00000 93 -11.0234 2.00000 94 -11.0210 2.00000 95 -9.5147 2.00000 96 -9.3269 2.00000 97 -9.2938 2.00000 98 -9.1158 2.00000 99 -9.0223 2.00000 100 -8.8222 2.00000 101 -8.8217 2.00000 102 -8.6689 2.00000 103 -8.0739 2.00000 104 -8.0083 2.00000 105 -7.8716 2.00000 106 -7.7314 2.00000 107 -7.7232 2.00000 108 -7.7061 2.00000 109 -7.6789 2.00000 110 -7.6409 2.00000 111 -7.5988 2.00000 112 -7.5230 2.00000 113 -7.4913 2.00000 114 -7.4703 2.00000 115 -7.4388 2.00000 116 -7.4318 2.00000 117 -7.3902 2.00000 118 -7.3334 2.00000 119 -7.3306 2.00000 120 -7.3061 2.00000 121 -7.2709 2.00000 122 -7.2204 2.00000 123 -7.1232 2.00000 124 -7.0990 2.00000 125 -7.0340 2.00000 126 -6.9346 2.00000 127 -6.9340 2.00000 128 -6.9331 2.00000 129 -6.7478 2.00000 130 -6.7472 2.00000 131 -6.6620 2.00000 132 -6.6479 2.00000 133 -6.6292 2.00000 134 -6.6159 2.00000 135 -6.5766 2.00000 136 -6.5197 2.00000 137 -6.4273 2.00000 138 -6.3409 2.00000 139 -6.2796 2.00000 140 -6.2675 2.00000 141 -6.2551 2.00000 142 -6.1633 2.00000 143 -6.1374 2.00000 144 -6.1076 2.00000 145 -5.9204 2.00000 146 -5.9015 2.00000 147 -5.7244 2.00000 148 -5.6750 2.00000 149 -5.3886 2.00000 150 -5.3199 2.00000 151 -5.1806 2.00000 152 -5.1598 2.00000 153 -5.0035 2.00000 154 -4.9016 2.00000 155 -4.8675 2.00000 156 -4.7936 2.00000 157 -4.7794 2.00000 158 -4.6995 2.00000 159 -4.6790 2.00000 160 -4.6080 2.00000 161 -4.6079 2.00000 162 -4.5907 2.00000 163 -4.4871 2.00000 164 -4.3857 2.00000 165 -4.3280 2.00000 166 -4.2878 2.00000 167 -4.2448 2.00000 168 -4.2149 2.00000 169 -3.8502 2.00000 170 -3.8490 2.00000 171 -3.8098 2.00000 172 -3.7221 2.00000 173 -3.6426 2.00000 174 -3.6195 2.00000 175 -3.5529 2.00000 176 -3.5007 2.00000 177 -3.3918 2.00000 178 -3.3750 2.00000 179 -3.3710 2.00000 180 -3.2956 2.00000 181 -3.2889 2.00000 182 -3.2760 2.00000 183 -3.2269 2.00000 184 -3.2224 2.00000 185 -3.2185 2.00000 186 -3.1826 2.00000 187 -3.1598 2.00000 188 -3.1561 2.00000 189 -3.1555 2.00000 190 -3.1545 2.00000 191 -3.0759 2.00000 192 -3.0744 2.00000 193 -3.0294 2.00000 194 -2.9959 2.00000 195 -2.9230 2.00000 196 -2.9208 2.00000 197 -2.8834 2.00000 198 -2.8653 2.00000 199 -2.8237 2.00000 200 -2.7719 2.00000 201 -2.7600 2.00000 202 -2.6829 2.00000 203 -2.6082 2.00000 204 -2.5904 2.00000 205 -2.5901 2.00000 206 -2.5898 2.00000 207 -2.5167 2.00000 208 -2.5056 2.00000 209 -2.3785 2.00000 210 -2.3644 2.00000 211 -2.3392 2.00000 212 -2.3287 2.00000 213 -2.2514 2.00000 214 -2.2487 2.00000 215 -2.2201 2.00000 216 -2.1979 2.00000 217 -2.1681 2.00000 218 -2.0765 2.00000 219 -1.9965 2.00000 220 -1.9891 2.00000 221 -1.9515 2.00000 222 -1.9396 2.00000 223 -1.8743 2.00000 224 -1.7942 2.00000 225 -1.7660 2.00000 226 -1.7627 2.00000 227 -1.7606 2.00000 228 -1.7586 2.00000 229 -1.5814 2.00000 230 -1.5752 2.00000 231 -1.5602 2.00000 232 -1.5572 2.00000 233 -1.5350 2.00000 234 -1.5032 2.00000 235 -1.4396 2.00000 236 -1.4131 2.00000 237 -1.3831 2.00000 238 -1.3347 2.00000 239 -1.3045 2.00000 240 -1.2642 2.00000 241 -1.2453 2.00000 242 -1.2366 2.00000 243 -1.2350 2.00000 244 -1.2275 2.00000 245 -1.1895 2.00000 246 -1.1697 2.00000 247 -1.1213 2.00000 248 -1.1017 2.00000 249 -1.0965 2.00000 250 -1.0877 2.00000 251 -1.0457 2.00000 252 -1.0301 2.00000 253 -1.0299 2.00000 254 -0.9711 2.00000 255 -0.9588 2.00000 256 -0.9565 2.00000 257 -0.9543 2.00000 258 -0.9521 2.00000 259 -0.9100 2.00000 260 -0.9034 2.00000 261 -0.8828 2.00000 262 -0.8733 2.00000 263 -0.8515 2.00000 264 -0.8460 2.00000 265 -0.8330 2.00000 266 -0.8073 2.00000 267 -0.7744 2.00000 268 -0.7474 2.00000 269 -0.7363 2.00000 270 -0.7209 2.00000 271 -0.7097 2.00000 272 -0.6500 2.00000 273 -0.6347 2.00000 274 -0.6253 2.00000 275 -0.5588 2.00000 276 -0.5418 2.00000 277 -0.5182 2.00000 278 -0.4934 2.00000 279 -0.3794 2.00000 280 -0.3441 2.00000 281 5.1977 0.00000 282 5.4678 0.00000 283 6.2139 0.00000 284 6.2182 0.00000 285 6.3531 0.00000 286 6.3907 0.00000 287 6.5440 0.00000 288 6.7306 0.00000 289 6.7911 0.00000 290 6.8722 0.00000 291 7.0309 0.00000 292 7.0792 0.00000 293 7.1251 0.00000 294 7.1461 0.00000 295 7.2229 0.00000 296 7.2700 0.00000 297 7.3424 0.00000 298 7.3746 0.00000 299 7.4247 0.00000 300 7.5919 0.00000 301 7.6013 0.00000 302 7.6078 0.00000 303 7.7378 0.00000 304 7.7629 0.00000 305 7.7891 0.00000 306 7.8543 0.00000 307 7.8584 0.00000 308 7.9536 0.00000 309 7.9623 0.00000 310 8.0154 0.00000 311 8.0253 0.00000 312 8.0283 0.00000 313 8.0670 0.00000 314 8.0898 0.00000 315 8.1135 0.00000 316 8.1227 0.00000 317 8.2228 0.00000 318 8.2350 0.00000 319 8.2486 0.00000 320 8.2692 0.00000 321 8.3072 0.00000 322 8.3480 0.00000 323 8.3536 0.00000 324 8.3786 0.00000 325 8.4977 0.00000 326 8.5267 0.00000 327 8.5289 0.00000 328 8.5346 0.00000 329 8.5412 0.00000 330 8.5436 0.00000 331 8.6271 0.00000 332 8.7455 0.00000 333 8.7477 0.00000 334 8.7544 0.00000 335 8.7630 0.00000 336 8.7790 0.00000 337 8.7905 0.00000 338 8.8713 0.00000 339 8.8887 0.00000 340 8.9218 0.00000 341 8.9509 0.00000 342 8.9539 0.00000 343 8.9918 0.00000 344 9.0274 0.00000 345 9.0459 0.00000 346 9.0824 0.00000 347 9.1230 0.00000 348 9.1372 0.00000 349 9.1593 0.00000 350 9.1748 0.00000 351 9.2433 0.00000 352 9.2500 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0277 2.00000 2 -28.0277 2.00000 3 -27.6211 2.00000 4 -27.6211 2.00000 5 -27.5409 2.00000 6 -27.5409 2.00000 7 -27.5344 2.00000 8 -27.5344 2.00000 9 -23.5174 2.00000 10 -23.5094 2.00000 11 -23.4470 2.00000 12 -23.4420 2.00000 13 -23.1080 2.00000 14 -23.1017 2.00000 15 -23.0497 2.00000 16 -23.0461 2.00000 17 -20.0189 2.00000 18 -19.9987 2.00000 19 -19.9020 2.00000 20 -19.8740 2.00000 21 -19.8187 2.00000 22 -19.8116 2.00000 23 -19.7427 2.00000 24 -19.7425 2.00000 25 -19.6625 2.00000 26 -19.6478 2.00000 27 -19.6287 2.00000 28 -19.6268 2.00000 29 -19.5841 2.00000 30 -19.5772 2.00000 31 -19.5749 2.00000 32 -19.5529 2.00000 33 -19.5485 2.00000 34 -19.5053 2.00000 35 -19.5046 2.00000 36 -19.4751 2.00000 37 -19.3387 2.00000 38 -19.3211 2.00000 39 -19.2802 2.00000 40 -19.2724 2.00000 41 -19.2670 2.00000 42 -19.2595 2.00000 43 -19.2346 2.00000 44 -19.2276 2.00000 45 -19.2104 2.00000 46 -19.1806 2.00000 47 -19.1456 2.00000 48 -19.1324 2.00000 49 -19.1066 2.00000 50 -19.0932 2.00000 51 -18.9450 2.00000 52 -18.9038 2.00000 53 -18.9005 2.00000 54 -18.8897 2.00000 55 -18.8521 2.00000 56 -18.8324 2.00000 57 -18.8295 2.00000 58 -18.8272 2.00000 59 -18.7881 2.00000 60 -18.7746 2.00000 61 -18.7353 2.00000 62 -18.7197 2.00000 63 -13.4537 2.00000 64 -13.4532 2.00000 65 -12.9044 2.00000 66 -12.9044 2.00000 67 -12.8659 2.00000 68 -12.8652 2.00000 69 -12.7546 2.00000 70 -12.7544 2.00000 71 -11.5426 2.00000 72 -11.5421 2.00000 73 -11.5317 2.00000 74 -11.5308 2.00000 75 -11.5019 2.00000 76 -11.5017 2.00000 77 -11.1656 2.00000 78 -11.1655 2.00000 79 -11.1404 2.00000 80 -11.1401 2.00000 81 -11.1270 2.00000 82 -11.1266 2.00000 83 -11.1173 2.00000 84 -11.1164 2.00000 85 -11.0867 2.00000 86 -11.0867 2.00000 87 -11.0614 2.00000 88 -11.0612 2.00000 89 -11.0355 2.00000 90 -11.0352 2.00000 91 -11.0334 2.00000 92 -11.0332 2.00000 93 -11.0221 2.00000 94 -11.0219 2.00000 95 -9.5145 2.00000 96 -9.3267 2.00000 97 -9.2926 2.00000 98 -9.1188 2.00000 99 -9.0138 2.00000 100 -8.8334 2.00000 101 -8.8213 2.00000 102 -8.6654 2.00000 103 -8.0681 2.00000 104 -8.0136 2.00000 105 -7.8686 2.00000 106 -7.7391 2.00000 107 -7.7368 2.00000 108 -7.6933 2.00000 109 -7.6724 2.00000 110 -7.6231 2.00000 111 -7.5819 2.00000 112 -7.5753 2.00000 113 -7.5194 2.00000 114 -7.4566 2.00000 115 -7.4386 2.00000 116 -7.3841 2.00000 117 -7.3772 2.00000 118 -7.3631 2.00000 119 -7.3262 2.00000 120 -7.3051 2.00000 121 -7.2612 2.00000 122 -7.2191 2.00000 123 -7.1327 2.00000 124 -7.0815 2.00000 125 -7.0773 2.00000 126 -6.9258 2.00000 127 -6.9201 2.00000 128 -6.9074 2.00000 129 -6.7925 2.00000 130 -6.7414 2.00000 131 -6.6917 2.00000 132 -6.6744 2.00000 133 -6.6078 2.00000 134 -6.5879 2.00000 135 -6.5651 2.00000 136 -6.5342 2.00000 137 -6.4090 2.00000 138 -6.3105 2.00000 139 -6.3040 2.00000 140 -6.2663 2.00000 141 -6.2592 2.00000 142 -6.1543 2.00000 143 -6.1539 2.00000 144 -6.1068 2.00000 145 -5.9176 2.00000 146 -5.9033 2.00000 147 -5.7092 2.00000 148 -5.6916 2.00000 149 -5.3631 2.00000 150 -5.3291 2.00000 151 -5.1889 2.00000 152 -5.1789 2.00000 153 -4.9632 2.00000 154 -4.9585 2.00000 155 -4.8144 2.00000 156 -4.7937 2.00000 157 -4.7580 2.00000 158 -4.7430 2.00000 159 -4.6587 2.00000 160 -4.6248 2.00000 161 -4.6008 2.00000 162 -4.5969 2.00000 163 -4.4487 2.00000 164 -4.4377 2.00000 165 -4.3274 2.00000 166 -4.2948 2.00000 167 -4.2512 2.00000 168 -4.2080 2.00000 169 -3.8571 2.00000 170 -3.8495 2.00000 171 -3.8091 2.00000 172 -3.7130 2.00000 173 -3.6339 2.00000 174 -3.6293 2.00000 175 -3.5536 2.00000 176 -3.4903 2.00000 177 -3.3874 2.00000 178 -3.3793 2.00000 179 -3.3509 2.00000 180 -3.3245 2.00000 181 -3.2980 2.00000 182 -3.2721 2.00000 183 -3.2425 2.00000 184 -3.2359 2.00000 185 -3.2111 2.00000 186 -3.1815 2.00000 187 -3.1764 2.00000 188 -3.1429 2.00000 189 -3.1331 2.00000 190 -3.1290 2.00000 191 -3.0909 2.00000 192 -3.0539 2.00000 193 -3.0320 2.00000 194 -2.9970 2.00000 195 -2.9246 2.00000 196 -2.8961 2.00000 197 -2.8714 2.00000 198 -2.8667 2.00000 199 -2.7878 2.00000 200 -2.7836 2.00000 201 -2.7549 2.00000 202 -2.7529 2.00000 203 -2.6115 2.00000 204 -2.6102 2.00000 205 -2.5886 2.00000 206 -2.5700 2.00000 207 -2.5181 2.00000 208 -2.5087 2.00000 209 -2.3661 2.00000 210 -2.3396 2.00000 211 -2.3373 2.00000 212 -2.3294 2.00000 213 -2.2662 2.00000 214 -2.2581 2.00000 215 -2.2019 2.00000 216 -2.1984 2.00000 217 -2.1809 2.00000 218 -2.0934 2.00000 219 -2.0089 2.00000 220 -1.9884 2.00000 221 -1.9395 2.00000 222 -1.9329 2.00000 223 -1.8808 2.00000 224 -1.7873 2.00000 225 -1.7803 2.00000 226 -1.7764 2.00000 227 -1.7675 2.00000 228 -1.7521 2.00000 229 -1.5896 2.00000 230 -1.5699 2.00000 231 -1.5626 2.00000 232 -1.5526 2.00000 233 -1.5075 2.00000 234 -1.4980 2.00000 235 -1.4439 2.00000 236 -1.4092 2.00000 237 -1.3894 2.00000 238 -1.3432 2.00000 239 -1.3036 2.00000 240 -1.2574 2.00000 241 -1.2436 2.00000 242 -1.2355 2.00000 243 -1.2332 2.00000 244 -1.2317 2.00000 245 -1.1791 2.00000 246 -1.1718 2.00000 247 -1.1394 2.00000 248 -1.1056 2.00000 249 -1.1017 2.00000 250 -1.0755 2.00000 251 -1.0474 2.00000 252 -1.0431 2.00000 253 -1.0253 2.00000 254 -0.9797 2.00000 255 -0.9585 2.00000 256 -0.9574 2.00000 257 -0.9453 2.00000 258 -0.9390 2.00000 259 -0.9332 2.00000 260 -0.9134 2.00000 261 -0.8699 2.00000 262 -0.8619 2.00000 263 -0.8469 2.00000 264 -0.8361 2.00000 265 -0.8101 2.00000 266 -0.8043 2.00000 267 -0.7822 2.00000 268 -0.7396 2.00000 269 -0.7355 2.00000 270 -0.7193 2.00000 271 -0.7116 2.00000 272 -0.6567 2.00000 273 -0.6435 2.00000 274 -0.6346 2.00000 275 -0.5640 2.00000 276 -0.5569 2.00000 277 -0.5476 2.00000 278 -0.4324 2.00000 279 -0.3830 2.00000 280 -0.3667 2.00000 281 5.3762 0.00000 282 5.6897 0.00000 283 5.7732 0.00000 284 5.8717 0.00000 285 6.4126 0.00000 286 6.4580 0.00000 287 6.5788 0.00000 288 6.7032 0.00000 289 6.7669 0.00000 290 6.9028 0.00000 291 7.1133 0.00000 292 7.1185 0.00000 293 7.1249 0.00000 294 7.2372 0.00000 295 7.2538 0.00000 296 7.3908 0.00000 297 7.3932 0.00000 298 7.4685 0.00000 299 7.4865 0.00000 300 7.5367 0.00000 301 7.5783 0.00000 302 7.6563 0.00000 303 7.6836 0.00000 304 7.7847 0.00000 305 7.8328 0.00000 306 7.8389 0.00000 307 7.8641 0.00000 308 7.8928 0.00000 309 7.9208 0.00000 310 7.9463 0.00000 311 7.9882 0.00000 312 7.9991 0.00000 313 8.0607 0.00000 314 8.1005 0.00000 315 8.1093 0.00000 316 8.1299 0.00000 317 8.1702 0.00000 318 8.1876 0.00000 319 8.2413 0.00000 320 8.2721 0.00000 321 8.3666 0.00000 322 8.3746 0.00000 323 8.3852 0.00000 324 8.3961 0.00000 325 8.4415 0.00000 326 8.4600 0.00000 327 8.5062 0.00000 328 8.5069 0.00000 329 8.5676 0.00000 330 8.5762 0.00000 331 8.6151 0.00000 332 8.6512 0.00000 333 8.6742 0.00000 334 8.7181 0.00000 335 8.7581 0.00000 336 8.7625 0.00000 337 8.8171 0.00000 338 8.8398 0.00000 339 8.8590 0.00000 340 8.9522 0.00000 341 8.9528 0.00000 342 9.0055 0.00000 343 9.0137 0.00000 344 9.0330 0.00000 345 9.0808 0.00000 346 9.1003 0.00000 347 9.1506 0.00000 348 9.1544 0.00000 349 9.1646 0.00000 350 9.1787 0.00000 351 9.2172 0.00000 352 9.2955 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0277 2.00000 2 -28.0277 2.00000 3 -27.6211 2.00000 4 -27.6210 2.00000 5 -27.5409 2.00000 6 -27.5409 2.00000 7 -27.5344 2.00000 8 -27.5343 2.00000 9 -23.5166 2.00000 10 -23.5102 2.00000 11 -23.4478 2.00000 12 -23.4412 2.00000 13 -23.1086 2.00000 14 -23.1011 2.00000 15 -23.0492 2.00000 16 -23.0467 2.00000 17 -20.0202 2.00000 18 -19.9970 2.00000 19 -19.9027 2.00000 20 -19.8725 2.00000 21 -19.8180 2.00000 22 -19.8124 2.00000 23 -19.7443 2.00000 24 -19.7420 2.00000 25 -19.6611 2.00000 26 -19.6490 2.00000 27 -19.6283 2.00000 28 -19.6277 2.00000 29 -19.5825 2.00000 30 -19.5792 2.00000 31 -19.5758 2.00000 32 -19.5501 2.00000 33 -19.5492 2.00000 34 -19.5066 2.00000 35 -19.5048 2.00000 36 -19.4745 2.00000 37 -19.3346 2.00000 38 -19.3236 2.00000 39 -19.2861 2.00000 40 -19.2712 2.00000 41 -19.2627 2.00000 42 -19.2605 2.00000 43 -19.2340 2.00000 44 -19.2308 2.00000 45 -19.2061 2.00000 46 -19.1840 2.00000 47 -19.1495 2.00000 48 -19.1236 2.00000 49 -19.1035 2.00000 50 -19.0994 2.00000 51 -18.9443 2.00000 52 -18.9037 2.00000 53 -18.9014 2.00000 54 -18.8903 2.00000 55 -18.8524 2.00000 56 -18.8317 2.00000 57 -18.8297 2.00000 58 -18.8270 2.00000 59 -18.7875 2.00000 60 -18.7750 2.00000 61 -18.7357 2.00000 62 -18.7196 2.00000 63 -13.4542 2.00000 64 -13.4527 2.00000 65 -12.9066 2.00000 66 -12.9020 2.00000 67 -12.8672 2.00000 68 -12.8638 2.00000 69 -12.7567 2.00000 70 -12.7523 2.00000 71 -11.5427 2.00000 72 -11.5422 2.00000 73 -11.5330 2.00000 74 -11.5295 2.00000 75 -11.5019 2.00000 76 -11.5017 2.00000 77 -11.1681 2.00000 78 -11.1621 2.00000 79 -11.1397 2.00000 80 -11.1387 2.00000 81 -11.1322 2.00000 82 -11.1280 2.00000 83 -11.1150 2.00000 84 -11.1146 2.00000 85 -11.0875 2.00000 86 -11.0874 2.00000 87 -11.0641 2.00000 88 -11.0584 2.00000 89 -11.0368 2.00000 90 -11.0351 2.00000 91 -11.0339 2.00000 92 -11.0312 2.00000 93 -11.0234 2.00000 94 -11.0207 2.00000 95 -9.5140 2.00000 96 -9.3262 2.00000 97 -9.2905 2.00000 98 -9.1226 2.00000 99 -9.0067 2.00000 100 -8.8339 2.00000 101 -8.8312 2.00000 102 -8.6610 2.00000 103 -8.0736 2.00000 104 -8.0034 2.00000 105 -7.8674 2.00000 106 -7.7678 2.00000 107 -7.7268 2.00000 108 -7.6888 2.00000 109 -7.6640 2.00000 110 -7.6226 2.00000 111 -7.6224 2.00000 112 -7.5099 2.00000 113 -7.5086 2.00000 114 -7.4736 2.00000 115 -7.4387 2.00000 116 -7.4197 2.00000 117 -7.3710 2.00000 118 -7.3385 2.00000 119 -7.3267 2.00000 120 -7.3212 2.00000 121 -7.2595 2.00000 122 -7.1989 2.00000 123 -7.1571 2.00000 124 -7.1106 2.00000 125 -7.0308 2.00000 126 -6.9198 2.00000 127 -6.9159 2.00000 128 -6.9138 2.00000 129 -6.8142 2.00000 130 -6.7526 2.00000 131 -6.6591 2.00000 132 -6.6513 2.00000 133 -6.6493 2.00000 134 -6.6411 2.00000 135 -6.5375 2.00000 136 -6.5126 2.00000 137 -6.3982 2.00000 138 -6.3121 2.00000 139 -6.3023 2.00000 140 -6.2636 2.00000 141 -6.2600 2.00000 142 -6.1816 2.00000 143 -6.1332 2.00000 144 -6.1057 2.00000 145 -5.9340 2.00000 146 -5.8816 2.00000 147 -5.7125 2.00000 148 -5.6986 2.00000 149 -5.3754 2.00000 150 -5.2741 2.00000 151 -5.2255 2.00000 152 -5.1748 2.00000 153 -4.9880 2.00000 154 -4.9505 2.00000 155 -4.8424 2.00000 156 -4.7763 2.00000 157 -4.7688 2.00000 158 -4.6730 2.00000 159 -4.6683 2.00000 160 -4.6364 2.00000 161 -4.6140 2.00000 162 -4.5840 2.00000 163 -4.4956 2.00000 164 -4.4192 2.00000 165 -4.3209 2.00000 166 -4.3036 2.00000 167 -4.2472 2.00000 168 -4.2121 2.00000 169 -3.8586 2.00000 170 -3.8441 2.00000 171 -3.8186 2.00000 172 -3.7086 2.00000 173 -3.6428 2.00000 174 -3.6304 2.00000 175 -3.5134 2.00000 176 -3.4842 2.00000 177 -3.4061 2.00000 178 -3.3754 2.00000 179 -3.3528 2.00000 180 -3.3130 2.00000 181 -3.3015 2.00000 182 -3.2807 2.00000 183 -3.2637 2.00000 184 -3.2243 2.00000 185 -3.1970 2.00000 186 -3.1924 2.00000 187 -3.1478 2.00000 188 -3.1477 2.00000 189 -3.1236 2.00000 190 -3.1077 2.00000 191 -3.1015 2.00000 192 -3.0800 2.00000 193 -3.0249 2.00000 194 -3.0226 2.00000 195 -2.9381 2.00000 196 -2.9275 2.00000 197 -2.8620 2.00000 198 -2.8307 2.00000 199 -2.7810 2.00000 200 -2.7600 2.00000 201 -2.7571 2.00000 202 -2.7552 2.00000 203 -2.6212 2.00000 204 -2.6070 2.00000 205 -2.5935 2.00000 206 -2.5612 2.00000 207 -2.5126 2.00000 208 -2.4993 2.00000 209 -2.4051 2.00000 210 -2.3382 2.00000 211 -2.3319 2.00000 212 -2.3124 2.00000 213 -2.2799 2.00000 214 -2.2491 2.00000 215 -2.2175 2.00000 216 -2.1832 2.00000 217 -2.1678 2.00000 218 -2.1089 2.00000 219 -1.9985 2.00000 220 -1.9790 2.00000 221 -1.9630 2.00000 222 -1.9374 2.00000 223 -1.8842 2.00000 224 -1.8119 2.00000 225 -1.7768 2.00000 226 -1.7673 2.00000 227 -1.7662 2.00000 228 -1.7618 2.00000 229 -1.5826 2.00000 230 -1.5624 2.00000 231 -1.5621 2.00000 232 -1.5581 2.00000 233 -1.4979 2.00000 234 -1.4915 2.00000 235 -1.4352 2.00000 236 -1.4077 2.00000 237 -1.3900 2.00000 238 -1.3279 2.00000 239 -1.2945 2.00000 240 -1.2852 2.00000 241 -1.2680 2.00000 242 -1.2664 2.00000 243 -1.2415 2.00000 244 -1.2127 2.00000 245 -1.1921 2.00000 246 -1.1865 2.00000 247 -1.1373 2.00000 248 -1.1176 2.00000 249 -1.0939 2.00000 250 -1.0551 2.00000 251 -1.0463 2.00000 252 -1.0191 2.00000 253 -1.0136 2.00000 254 -0.9635 2.00000 255 -0.9600 2.00000 256 -0.9585 2.00000 257 -0.9326 2.00000 258 -0.9179 2.00000 259 -0.9032 2.00000 260 -0.9031 2.00000 261 -0.8951 2.00000 262 -0.8922 2.00000 263 -0.8871 2.00000 264 -0.8456 2.00000 265 -0.8208 2.00000 266 -0.7846 2.00000 267 -0.7777 2.00000 268 -0.7408 2.00000 269 -0.7172 2.00000 270 -0.7048 2.00000 271 -0.6964 2.00000 272 -0.6869 2.00000 273 -0.6439 2.00000 274 -0.6342 2.00000 275 -0.5728 2.00000 276 -0.5629 2.00000 277 -0.5406 2.00000 278 -0.4635 2.00000 279 -0.3715 2.00000 280 -0.3503 2.00000 281 5.4652 0.00000 282 5.7181 0.00000 283 5.9339 0.00000 284 5.9457 0.00000 285 6.0605 0.00000 286 6.2168 0.00000 287 6.3230 0.00000 288 6.7456 0.00000 289 6.9922 0.00000 290 6.9987 0.00000 291 7.1397 0.00000 292 7.1885 0.00000 293 7.2178 0.00000 294 7.2489 0.00000 295 7.3343 0.00000 296 7.3839 0.00000 297 7.4053 0.00000 298 7.4537 0.00000 299 7.4560 0.00000 300 7.5536 0.00000 301 7.6436 0.00000 302 7.6440 0.00000 303 7.7323 0.00000 304 7.7454 0.00000 305 7.7867 0.00000 306 7.8269 0.00000 307 7.8434 0.00000 308 7.8760 0.00000 309 7.9450 0.00000 310 7.9496 0.00000 311 7.9920 0.00000 312 8.0381 0.00000 313 8.0748 0.00000 314 8.0751 0.00000 315 8.1345 0.00000 316 8.1540 0.00000 317 8.1850 0.00000 318 8.1892 0.00000 319 8.2099 0.00000 320 8.2205 0.00000 321 8.2923 0.00000 322 8.3137 0.00000 323 8.3505 0.00000 324 8.3586 0.00000 325 8.4279 0.00000 326 8.4436 0.00000 327 8.4678 0.00000 328 8.5437 0.00000 329 8.5552 0.00000 330 8.6547 0.00000 331 8.6569 0.00000 332 8.7070 0.00000 333 8.7369 0.00000 334 8.7407 0.00000 335 8.7618 0.00000 336 8.7799 0.00000 337 8.8000 0.00000 338 8.8558 0.00000 339 8.8834 0.00000 340 8.8911 0.00000 341 8.9305 0.00000 342 8.9395 0.00000 343 8.9789 0.00000 344 9.0148 0.00000 345 9.0519 0.00000 346 9.0742 0.00000 347 9.1723 0.00000 348 9.1916 0.00000 349 9.2026 0.00000 350 9.2131 0.00000 351 9.2405 0.00000 352 9.2909 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.142 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.142 -2.155 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.737 -0.000 -0.000 -16.491 -0.000 -0.000 -0.001 -0.001 -0.000 -16.739 0.001 -0.000 -16.493 0.001 -0.001 -0.001 -0.000 0.001 -16.739 -0.000 0.001 -16.492 -0.000 -0.000 -16.491 -0.000 -0.000 -16.241 -0.000 -0.000 -0.001 -0.001 -0.000 -16.493 0.001 -0.000 -16.243 0.001 -0.001 -0.001 -0.000 0.001 -16.492 -0.000 0.001 -16.243 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.024 0.000 0.019 0.024 0.000 0.000 0.000 -0.000 0.001 -0.006 0.221 0.000 0.090 0.018 0.000 -0.078 -0.005 0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 3.370 0.000 0.000 -1.343 0.000 0.000 0.034 0.011 0.000 0.000 0.000 -0.018 0.090 0.000 3.263 -0.005 0.000 -1.264 0.012 0.000 0.000 0.035 -0.015 -0.007 -0.024 0.018 0.000 -0.005 3.284 0.000 0.012 -1.277 0.000 0.000 -0.020 -0.010 -0.008 0.000 0.000 -1.343 0.000 0.000 1.328 0.000 0.000 -0.027 -0.009 0.000 0.000 0.000 0.019 -0.078 0.000 -1.264 0.012 0.000 1.274 -0.019 0.000 0.000 -0.028 0.015 0.006 0.024 -0.005 0.000 0.012 -1.277 0.000 -0.019 1.281 0.000 0.000 0.015 0.009 0.009 0.000 0.000 0.034 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.011 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.001 0.000 0.035 -0.020 0.000 -0.028 0.015 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.015 -0.010 0.000 0.015 0.009 0.000 0.000 0.002 0.003 -0.000 0.001 -0.000 0.000 -0.007 -0.008 0.000 0.006 0.009 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2991613 Edisp (eV): -12.65581 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1158.64316 1158.64316 1158.64316 Ewald -5330.98189 -8301.51016 -7349.50236 -0.00000 0.00000 427.50228 Hartree 5904.39258 3870.82126 4318.21561 -0.00001 0.00010 281.10625 E(xc) -2509.64233 -2514.10573 -2511.35812 0.00014 0.00002 1.24573 Local -8859.81807 -4057.92156 -5272.79115 0.00181 -0.00011 -681.05966 n-local -688.29429 -696.29620 -688.90250 -0.01474 -0.00040 -1.41968 augment 157.22606 169.85324 156.87446 -0.00220 0.00030 -1.05497 Kinetic 10182.60350 10384.98046 10201.98624 0.06244 0.00038 -25.92854 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.75935 -14.71003 -13.46237 -0.00000 0.00000 0.26941 ------------------------------------------------------------------------------------- Total 0.36937 -0.24556 -0.29704 0.00000 0.00000 0.66082 in kB 0.39710 -0.26400 -0.31933 0.00000 0.00000 0.71043 external pressure = -0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1490.31 direct lattice vectors reciprocal lattice vectors 19.712630749 0.000000000 -0.117382820 0.050756656 -0.062426406 0.004661873 9.856315374 8.009431104 -0.058691410 0.000000000 0.124852813 0.000000000 -0.867429460 0.000000000 9.444234889 0.000630857 0.000000000 0.105942645 length of vectors 19.712980235 12.700448183 9.483986847 0.080591733 0.124852813 0.105944523 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.129E+03 0.873E-05 0.528E+02 0.128E+03 0.741E-11 -.533E+02 0.562E+00 0.000E+00 0.521E+00 -.648E-02 0.122E-05 0.440E-02 0.129E+03 -.873E-05 -.528E+02 -.128E+03 -.448E-11 0.533E+02 -.562E+00 0.000E+00 -.521E+00 0.648E-02 -.122E-05 -.440E-02 -.132E+03 -.488E-05 0.538E+02 0.131E+03 0.661E-11 -.542E+02 0.849E+00 0.000E+00 0.412E+00 0.895E-02 -.661E-06 0.547E-03 0.132E+03 0.488E-05 -.538E+02 -.131E+03 -.562E-11 0.542E+02 -.849E+00 0.000E+00 -.412E+00 -.895E-02 0.661E-06 -.547E-03 -.340E+02 -.767E+02 -.656E+02 0.334E+02 0.760E+02 0.662E+02 0.456E+00 0.625E+00 -.489E+00 -.183E-02 0.402E-02 -.856E-02 0.340E+02 -.767E+02 0.656E+02 -.334E+02 0.760E+02 -.662E+02 -.456E+00 0.625E+00 0.489E+00 0.183E-02 0.402E-02 0.857E-02 0.340E+02 0.767E+02 0.656E+02 -.334E+02 -.760E+02 -.662E+02 -.456E+00 -.625E+00 0.489E+00 0.183E-02 -.402E-02 0.856E-02 -.340E+02 0.767E+02 -.656E+02 0.334E+02 -.760E+02 0.662E+02 0.456E+00 -.625E+00 -.489E+00 -.183E-02 -.402E-02 -.857E-02 -.707E-12 -.398E-13 -.207E-11 -.602E-12 0.859E-12 -.125E-11 0.000E+00 0.000E+00 -.202E-27 -.604E-12 -.243E-12 -.399E-12 0.973E-14 0.123E-12 0.499E-13 -.126E-12 0.245E-12 0.140E-12 0.808E-27 0.000E+00 0.404E-27 0.461E-12 0.732E-12 0.253E-13 -.650E-13 -.383E-13 -.166E-13 0.998E-12 -.419E-12 -.310E-12 0.593E-27 0.000E+00 -.404E-27 0.774E-13 -.483E-12 -.721E-12 -.387E-12 -.384E-12 0.188E-11 0.109E-11 -.964E-13 -.784E-12 0.505E-28 0.000E+00 -.404E-27 0.554E-12 0.363E-12 -.465E-12 -.213E+01 0.247E+01 0.598E+01 0.207E+01 -.238E+01 -.654E+01 0.833E-01 -.921E-01 0.492E+00 -.142E-03 0.206E-02 0.262E-02 0.213E+01 0.247E+01 -.598E+01 -.207E+01 -.238E+01 0.654E+01 -.833E-01 -.921E-01 -.492E+00 0.142E-03 0.206E-02 -.262E-02 0.213E+01 -.247E+01 -.598E+01 -.207E+01 0.238E+01 0.654E+01 -.833E-01 0.921E-01 -.492E+00 0.142E-03 -.206E-02 -.262E-02 -.213E+01 -.247E+01 0.598E+01 0.207E+01 0.238E+01 -.654E+01 0.833E-01 0.921E-01 0.492E+00 -.142E-03 -.206E-02 0.262E-02 -.598E+02 0.530E+00 -.216E+01 0.588E+02 -.198E+01 0.317E+01 0.110E+01 0.151E+01 -.106E+01 -.701E-03 0.355E-02 -.621E-03 0.598E+02 0.530E+00 0.216E+01 -.588E+02 -.198E+01 -.317E+01 -.110E+01 0.151E+01 0.106E+01 0.700E-03 0.355E-02 0.622E-03 0.598E+02 -.530E+00 0.216E+01 -.588E+02 0.198E+01 -.317E+01 -.110E+01 -.151E+01 0.106E+01 0.701E-03 -.355E-02 0.621E-03 -.598E+02 -.530E+00 -.216E+01 0.588E+02 0.198E+01 0.317E+01 0.110E+01 -.151E+01 -.106E+01 -.700E-03 -.355E-02 -.622E-03 0.409E+02 0.327E+01 0.104E+02 -.434E+02 -.258E+01 -.989E+01 0.243E+01 -.611E+00 -.480E+00 -.333E-02 0.407E-02 -.244E-03 -.409E+02 0.327E+01 -.104E+02 0.434E+02 -.258E+01 0.989E+01 -.243E+01 -.611E+00 0.480E+00 0.333E-02 0.407E-02 0.244E-03 -.409E+02 -.327E+01 -.104E+02 0.434E+02 0.258E+01 0.989E+01 -.243E+01 0.611E+00 0.480E+00 0.333E-02 -.407E-02 0.244E-03 0.409E+02 -.327E+01 0.104E+02 -.434E+02 0.258E+01 -.989E+01 0.243E+01 0.611E+00 -.480E+00 -.333E-02 -.407E-02 -.244E-03 0.207E+02 -.555E-05 -.559E+02 -.211E+02 -.408E-11 0.562E+02 0.439E+00 0.000E+00 -.263E+00 0.743E-02 -.900E-06 0.419E-02 -.207E+02 0.555E-05 0.559E+02 0.211E+02 0.505E-11 -.562E+02 -.439E+00 0.000E+00 0.263E+00 -.743E-02 0.900E-06 -.419E-02 0.291E+02 -.594E-05 0.786E+02 -.296E+02 -.733E-11 -.792E+02 0.482E+00 -.542E-19 0.655E+00 0.401E-02 -.410E-06 -.630E-02 -.291E+02 0.594E-05 -.786E+02 0.296E+02 0.103E-10 0.792E+02 -.482E+00 0.542E-19 -.655E+00 -.401E-02 0.410E-06 0.630E-02 0.212E+02 -.808E+02 0.310E+02 -.214E+02 0.811E+02 -.314E+02 0.213E+00 -.137E+00 0.332E+00 -.231E-02 0.768E-03 0.453E-02 -.212E+02 -.808E+02 -.310E+02 0.214E+02 0.811E+02 0.314E+02 -.213E+00 -.137E+00 -.332E+00 0.231E-02 0.767E-03 -.453E-02 -.212E+02 0.808E+02 -.310E+02 0.214E+02 -.811E+02 0.314E+02 -.213E+00 0.137E+00 -.332E+00 0.231E-02 -.768E-03 -.453E-02 0.212E+02 0.808E+02 0.310E+02 -.214E+02 -.811E+02 -.314E+02 0.213E+00 0.137E+00 0.332E+00 -.231E-02 -.767E-03 0.453E-02 0.302E+02 -.212E+03 0.977E+02 -.401E+02 0.248E+03 -.118E+03 0.982E+01 -.352E+02 0.199E+02 0.180E-02 0.473E-02 -.405E-02 -.302E+02 -.212E+03 -.977E+02 0.401E+02 0.248E+03 0.118E+03 -.982E+01 -.352E+02 -.199E+02 -.180E-02 0.473E-02 0.405E-02 -.302E+02 0.212E+03 -.977E+02 0.401E+02 -.248E+03 0.118E+03 -.982E+01 0.352E+02 -.199E+02 -.180E-02 -.473E-02 0.405E-02 0.302E+02 0.212E+03 0.977E+02 -.401E+02 -.248E+03 -.118E+03 0.982E+01 0.352E+02 0.199E+02 0.180E-02 -.473E-02 -.405E-02 0.148E+01 0.222E+03 0.118E+03 -.105E+02 -.258E+03 -.140E+03 0.910E+01 0.353E+02 0.222E+02 -.216E-02 0.435E-02 0.396E-02 -.148E+01 0.222E+03 -.118E+03 0.105E+02 -.258E+03 0.140E+03 -.910E+01 0.353E+02 -.222E+02 0.216E-02 0.435E-02 -.396E-02 -.148E+01 -.222E+03 -.118E+03 0.105E+02 0.258E+03 0.140E+03 -.910E+01 -.353E+02 -.222E+02 0.216E-02 -.435E-02 -.396E-02 0.148E+01 -.222E+03 0.118E+03 -.105E+02 0.258E+03 -.140E+03 0.910E+01 -.353E+02 0.222E+02 -.216E-02 -.435E-02 0.396E-02 0.327E+02 0.116E+01 -.240E+03 -.470E+02 -.181E+01 0.282E+03 0.144E+02 0.600E+00 -.419E+02 0.568E-04 0.514E-02 -.487E-02 -.327E+02 0.116E+01 0.240E+03 0.470E+02 -.181E+01 -.282E+03 -.144E+02 0.600E+00 0.419E+02 -.581E-04 0.514E-02 0.487E-02 -.327E+02 -.116E+01 0.240E+03 0.470E+02 0.181E+01 -.282E+03 -.144E+02 -.600E+00 0.419E+02 -.568E-04 -.514E-02 0.487E-02 0.327E+02 -.116E+01 -.240E+03 -.470E+02 0.181E+01 0.282E+03 0.144E+02 -.600E+00 -.419E+02 0.581E-04 -.514E-02 -.487E-02 -.143E+02 -.203E+03 0.107E+03 0.607E+01 0.237E+03 -.125E+03 0.830E+01 -.339E+02 0.177E+02 -.932E-03 0.157E-02 0.253E-02 0.143E+02 -.203E+03 -.107E+03 -.607E+01 0.237E+03 0.125E+03 -.830E+01 -.339E+02 -.177E+02 0.931E-03 0.157E-02 -.253E-02 0.143E+02 0.203E+03 -.107E+03 -.607E+01 -.237E+03 0.125E+03 -.830E+01 0.339E+02 -.177E+02 0.932E-03 -.157E-02 -.253E-02 -.143E+02 0.203E+03 0.107E+03 0.607E+01 -.237E+03 -.125E+03 0.830E+01 0.339E+02 0.177E+02 -.931E-03 -.157E-02 0.253E-02 0.208E+02 0.199E+03 0.109E+03 -.317E+02 -.232E+03 -.127E+03 0.108E+02 0.335E+02 0.182E+02 0.441E-02 0.343E-02 0.531E-03 -.208E+02 0.199E+03 -.109E+03 0.317E+02 -.232E+03 0.127E+03 -.108E+02 0.335E+02 -.182E+02 -.441E-02 0.343E-02 -.532E-03 -.208E+02 -.199E+03 -.109E+03 0.317E+02 0.232E+03 0.127E+03 -.108E+02 -.335E+02 -.182E+02 -.441E-02 -.343E-02 -.531E-03 0.208E+02 -.199E+03 0.109E+03 -.317E+02 0.232E+03 -.127E+03 0.108E+02 -.335E+02 0.182E+02 0.441E-02 -.343E-02 0.532E-03 0.342E+02 -.104E+01 -.216E+03 -.463E+02 0.236E+01 0.255E+03 0.121E+02 -.128E+01 -.385E+02 0.311E-02 0.590E-02 0.765E-02 -.342E+02 -.104E+01 0.216E+03 0.463E+02 0.236E+01 -.255E+03 -.121E+02 -.128E+01 0.385E+02 -.311E-02 0.590E-02 -.765E-02 -.342E+02 0.104E+01 0.216E+03 0.463E+02 -.236E+01 -.255E+03 -.121E+02 0.128E+01 0.385E+02 -.311E-02 -.590E-02 -.765E-02 0.342E+02 0.104E+01 -.216E+03 -.463E+02 -.236E+01 0.255E+03 0.121E+02 0.128E+01 -.385E+02 0.311E-02 -.590E-02 0.765E-02 -.247E+03 -.490E+02 -.954E+01 0.287E+03 0.556E+02 0.132E+02 -.404E+02 -.669E+01 -.374E+01 -.225E-02 0.244E-02 -.388E-03 0.247E+03 -.490E+02 0.954E+01 -.287E+03 0.556E+02 -.132E+02 0.404E+02 -.669E+01 0.374E+01 0.225E-02 0.244E-02 0.388E-03 0.247E+03 0.490E+02 0.954E+01 -.287E+03 -.556E+02 -.132E+02 0.404E+02 0.669E+01 0.374E+01 0.225E-02 -.244E-02 0.388E-03 -.247E+03 0.490E+02 -.954E+01 0.287E+03 -.556E+02 0.132E+02 -.404E+02 0.669E+01 -.374E+01 -.225E-02 -.244E-02 -.388E-03 -.270E+03 0.179E+02 0.294E+00 0.317E+03 -.188E+02 0.305E+00 -.470E+02 0.908E+00 -.589E+00 0.319E-02 0.273E-02 0.166E-02 0.270E+03 0.179E+02 -.294E+00 -.317E+03 -.188E+02 -.305E+00 0.470E+02 0.908E+00 0.589E+00 -.319E-02 0.274E-02 -.166E-02 0.270E+03 -.179E+02 -.294E+00 -.317E+03 0.188E+02 -.305E+00 0.470E+02 -.908E+00 0.589E+00 -.319E-02 -.273E-02 -.166E-02 -.270E+03 -.179E+02 0.294E+00 0.317E+03 0.188E+02 0.305E+00 -.470E+02 -.908E+00 -.589E+00 0.319E-02 -.274E-02 0.166E-02 -.181E+01 0.418E-05 -.115E+03 -.117E+02 0.398E-11 0.813E+02 0.137E+02 -.271E-19 0.332E+02 -.107E-02 -.129E-06 0.862E-02 0.181E+01 -.418E-05 0.115E+03 0.117E+02 -.102E-11 -.813E+02 -.137E+02 0.271E-19 -.332E+02 0.107E-02 0.129E-06 -.862E-02 0.216E+01 0.493E-05 -.111E+03 -.704E+01 -.104E-12 0.783E+02 0.490E+01 0.000E+00 0.326E+02 0.120E-02 0.180E-06 -.529E-02 -.216E+01 -.493E-05 0.111E+03 0.704E+01 0.286E-11 -.783E+02 -.490E+01 0.000E+00 -.326E+02 -.120E-02 -.180E-06 0.529E-02 0.230E+02 0.542E+02 0.108E+01 -.279E+02 -.221E+02 -.114E+02 0.482E+01 -.321E+02 0.103E+02 0.305E-02 0.190E-02 -.393E-02 -.230E+02 0.542E+02 -.108E+01 0.279E+02 -.221E+02 0.114E+02 -.482E+01 -.321E+02 -.103E+02 -.306E-02 0.190E-02 0.393E-02 -.230E+02 -.542E+02 -.108E+01 0.279E+02 0.221E+02 0.114E+02 -.482E+01 0.321E+02 -.103E+02 -.305E-02 -.190E-02 0.393E-02 0.230E+02 -.542E+02 0.108E+01 -.279E+02 0.221E+02 -.114E+02 0.482E+01 0.321E+02 0.103E+02 0.306E-02 -.190E-02 -.393E-02 0.180E+02 -.105E+03 0.154E+03 -.531E+02 0.980E+02 -.173E+03 0.351E+02 0.655E+01 0.190E+02 -.707E-03 0.524E-02 0.732E-02 -.180E+02 -.105E+03 -.154E+03 0.531E+02 0.980E+02 0.173E+03 -.351E+02 0.655E+01 -.190E+02 0.706E-03 0.524E-02 -.733E-02 -.180E+02 0.105E+03 -.154E+03 0.531E+02 -.980E+02 0.173E+03 -.351E+02 -.655E+01 -.190E+02 0.707E-03 -.524E-02 -.732E-02 0.180E+02 0.105E+03 0.154E+03 -.531E+02 -.980E+02 -.173E+03 0.351E+02 -.655E+01 0.190E+02 -.706E-03 -.524E-02 0.733E-02 0.244E+02 0.129E+03 0.610E+02 -.615E+02 -.120E+03 -.553E+02 0.372E+02 -.897E+01 -.570E+01 0.359E-02 0.870E-02 -.125E-01 -.244E+02 0.129E+03 -.610E+02 0.615E+02 -.120E+03 0.553E+02 -.372E+02 -.897E+01 0.570E+01 -.359E-02 0.870E-02 0.125E-01 -.244E+02 -.129E+03 -.610E+02 0.615E+02 0.120E+03 0.553E+02 -.372E+02 0.897E+01 0.570E+01 -.359E-02 -.870E-02 0.125E-01 0.244E+02 -.129E+03 0.610E+02 -.615E+02 0.120E+03 -.553E+02 0.372E+02 0.897E+01 -.570E+01 0.359E-02 -.870E-02 -.125E-01 -.173E+02 0.353E+02 -.284E+02 0.383E+02 -.133E+02 0.409E+02 -.209E+02 -.221E+02 -.125E+02 0.233E-02 0.328E-02 0.582E-02 0.173E+02 0.353E+02 0.284E+02 -.383E+02 -.133E+02 -.409E+02 0.209E+02 -.221E+02 0.125E+02 -.233E-02 0.328E-02 -.582E-02 0.173E+02 -.353E+02 0.284E+02 -.383E+02 0.133E+02 -.409E+02 0.209E+02 0.221E+02 0.125E+02 -.233E-02 -.328E-02 -.582E-02 -.173E+02 -.353E+02 -.284E+02 0.383E+02 0.133E+02 0.409E+02 -.209E+02 0.221E+02 -.125E+02 0.233E-02 -.328E-02 0.582E-02 0.301E+02 -.398E-06 -.523E+02 -.584E+02 0.192E-11 0.296E+02 0.282E+02 0.000E+00 0.227E+02 0.600E-04 0.547E-06 -.112E-01 -.301E+02 0.398E-06 0.523E+02 0.584E+02 -.137E-11 -.296E+02 -.282E+02 0.000E+00 -.227E+02 -.600E-04 -.547E-06 0.112E-01 -.709E+02 -.463E-05 -.371E+02 0.786E+02 0.625E-12 0.387E+02 -.779E+01 0.000E+00 -.154E+01 0.947E-03 -.477E-07 0.130E-02 0.709E+02 0.463E-05 0.371E+02 -.786E+02 -.118E-12 -.387E+02 0.779E+01 0.000E+00 0.154E+01 -.947E-03 0.477E-07 -.130E-02 0.333E+02 0.655E-06 -.903E+02 -.375E+02 0.640E-12 0.977E+02 0.413E+01 0.000E+00 -.740E+01 -.475E-06 -.442E-07 0.134E-02 -.333E+02 -.655E-06 0.903E+02 0.375E+02 0.234E-13 -.977E+02 -.413E+01 0.000E+00 0.740E+01 0.475E-06 0.442E-07 -.134E-02 -.530E+02 0.459E-05 -.377E+02 0.598E+02 -.140E-13 0.404E+02 -.678E+01 -.169E-20 -.262E+01 -.144E-03 0.623E-07 -.110E-02 0.530E+02 -.459E-05 0.377E+02 -.598E+02 0.284E-12 -.404E+02 0.678E+01 0.169E-20 0.262E+01 0.144E-03 -.623E-07 0.110E-02 0.469E+02 0.103E-05 -.904E+02 -.520E+02 0.646E-13 0.972E+02 0.507E+01 -.212E-21 -.674E+01 0.329E-03 -.383E-08 -.124E-02 -.469E+02 -.103E-05 0.904E+02 0.520E+02 0.266E-12 -.972E+02 -.507E+01 0.212E-21 0.674E+01 -.329E-03 0.383E-08 0.124E-02 -.366E+02 0.275E+02 -.480E+02 0.411E+02 -.295E+02 0.531E+02 -.446E+01 0.194E+01 -.511E+01 0.398E-03 0.191E-03 -.108E-02 0.366E+02 0.275E+02 0.480E+02 -.411E+02 -.295E+02 -.531E+02 0.446E+01 0.194E+01 0.511E+01 -.398E-03 0.191E-03 0.108E-02 0.366E+02 -.275E+02 0.480E+02 -.411E+02 0.295E+02 -.531E+02 0.446E+01 -.194E+01 0.511E+01 -.398E-03 -.191E-03 0.108E-02 -.366E+02 -.275E+02 -.480E+02 0.411E+02 0.295E+02 0.531E+02 -.446E+01 -.194E+01 -.511E+01 0.398E-03 -.191E-03 -.108E-02 0.409E+02 0.657E+02 0.188E+02 -.452E+02 -.717E+02 -.205E+02 0.423E+01 0.609E+01 0.173E+01 0.540E-03 0.528E-03 -.650E-03 -.409E+02 0.657E+02 -.188E+02 0.452E+02 -.717E+02 0.205E+02 -.423E+01 0.609E+01 -.173E+01 -.540E-03 0.528E-03 0.650E-03 -.409E+02 -.657E+02 -.188E+02 0.452E+02 0.717E+02 0.205E+02 -.423E+01 -.609E+01 -.173E+01 -.540E-03 -.528E-03 0.650E-03 0.409E+02 -.657E+02 0.188E+02 -.452E+02 0.717E+02 -.205E+02 0.423E+01 -.609E+01 0.173E+01 0.540E-03 -.528E-03 -.650E-03 -.626E+02 -.182E+02 0.452E+02 0.696E+02 0.179E+02 -.487E+02 -.697E+01 0.328E+00 0.343E+01 -.131E-03 0.685E-03 0.920E-03 0.626E+02 -.182E+02 -.452E+02 -.696E+02 0.179E+02 0.487E+02 0.697E+01 0.328E+00 -.343E+01 0.131E-03 0.685E-03 -.920E-03 0.626E+02 0.182E+02 -.452E+02 -.696E+02 -.179E+02 0.487E+02 0.697E+01 -.328E+00 -.343E+01 0.131E-03 -.685E-03 -.920E-03 -.626E+02 0.182E+02 0.452E+02 0.696E+02 -.179E+02 -.487E+02 -.697E+01 -.328E+00 0.343E+01 -.131E-03 -.685E-03 0.920E-03 -.188E+02 -.450E+02 -.239E+02 0.200E+02 0.485E+02 0.307E+02 -.124E+01 -.352E+01 -.687E+01 -.230E-03 0.456E-03 0.123E-02 0.188E+02 -.450E+02 0.239E+02 -.200E+02 0.485E+02 -.307E+02 0.124E+01 -.352E+01 0.687E+01 0.230E-03 0.456E-03 -.123E-02 0.188E+02 0.450E+02 0.239E+02 -.200E+02 -.485E+02 -.307E+02 0.124E+01 0.352E+01 0.687E+01 0.230E-03 -.456E-03 -.123E-02 -.188E+02 0.450E+02 -.239E+02 0.200E+02 -.485E+02 0.307E+02 -.124E+01 0.352E+01 -.687E+01 -.230E-03 -.456E-03 0.123E-02 -.430E+02 0.185E+02 0.625E+02 0.472E+02 -.170E+02 -.692E+02 -.426E+01 -.159E+01 0.686E+01 0.733E-04 0.115E-02 -.522E-03 0.430E+02 0.185E+02 -.625E+02 -.472E+02 -.170E+02 0.692E+02 0.426E+01 -.159E+01 -.686E+01 -.735E-04 0.115E-02 0.522E-03 0.430E+02 -.185E+02 -.625E+02 -.472E+02 0.170E+02 0.692E+02 0.426E+01 0.159E+01 -.686E+01 -.733E-04 -.115E-02 0.522E-03 -.430E+02 -.185E+02 0.625E+02 0.472E+02 0.170E+02 -.692E+02 -.426E+01 0.159E+01 0.686E+01 0.735E-04 -.115E-02 -.522E-03 -.420E+02 0.604E+02 -.215E+02 0.462E+02 -.654E+02 0.261E+02 -.419E+01 0.510E+01 -.479E+01 0.586E-03 0.737E-03 -.164E-02 0.420E+02 0.604E+02 0.215E+02 -.462E+02 -.654E+02 -.261E+02 0.419E+01 0.510E+01 0.479E+01 -.586E-03 0.737E-03 0.164E-02 0.420E+02 -.604E+02 0.215E+02 -.462E+02 0.654E+02 -.261E+02 0.419E+01 -.510E+01 0.479E+01 -.586E-03 -.737E-03 0.164E-02 -.420E+02 -.604E+02 -.215E+02 0.462E+02 0.654E+02 0.261E+02 -.419E+01 -.510E+01 -.479E+01 0.586E-03 -.737E-03 -.164E-02 -.165E+01 0.803E+02 -.422E+01 0.226E+01 -.880E+02 0.377E+01 -.642E+00 0.765E+01 0.436E+00 0.705E-03 0.275E-03 0.879E-03 0.165E+01 0.803E+02 0.422E+01 -.226E+01 -.880E+02 -.377E+01 0.642E+00 0.765E+01 -.436E+00 -.705E-03 0.275E-03 -.879E-03 0.165E+01 -.803E+02 0.422E+01 -.226E+01 0.880E+02 -.377E+01 0.642E+00 -.765E+01 -.436E+00 -.705E-03 -.275E-03 -.879E-03 -.165E+01 -.803E+02 -.422E+01 0.226E+01 0.880E+02 0.377E+01 -.642E+00 -.765E+01 0.436E+00 0.705E-03 -.275E-03 0.879E-03 0.440E+02 -.105E+02 0.216E+02 -.505E+02 0.122E+02 -.255E+02 0.656E+01 -.173E+01 0.388E+01 0.401E-03 0.704E-03 0.134E-02 -.440E+02 -.105E+02 -.216E+02 0.505E+02 0.122E+02 0.255E+02 -.656E+01 -.173E+01 -.388E+01 -.401E-03 0.704E-03 -.134E-02 -.440E+02 0.105E+02 -.216E+02 0.505E+02 -.122E+02 0.255E+02 -.656E+01 0.173E+01 -.388E+01 -.401E-03 -.704E-03 -.134E-02 0.440E+02 0.105E+02 0.216E+02 -.505E+02 -.122E+02 -.255E+02 0.656E+01 0.173E+01 0.388E+01 0.401E-03 -.704E-03 0.134E-02 -.592E+02 0.237E-05 0.168E+02 0.662E+02 0.539E-12 -.194E+02 -.698E+01 0.000E+00 0.255E+01 -.932E-03 0.840E-07 -.100E-02 0.592E+02 -.237E-05 -.168E+02 -.662E+02 -.487E-12 0.194E+02 0.698E+01 0.000E+00 -.255E+01 0.932E-03 -.840E-07 0.100E-02 0.127E+02 -.184E-07 -.799E+02 -.131E+02 0.472E-12 0.881E+02 0.381E+00 0.000E+00 -.812E+01 -.242E-03 0.104E-06 -.918E-03 -.127E+02 0.184E-07 0.799E+02 0.131E+02 -.391E-12 -.881E+02 -.381E+00 0.000E+00 0.812E+01 0.242E-03 -.104E-06 0.918E-03 ----------------------------------------------------------------------------------------------- 0.929E-11 -.699E-10 -.277E-09 -.835E-13 0.253E-12 0.568E-13 0.266E-14 0.711E-14 0.124E-13 -.170E-11 -.521E-11 -.752E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35176 0.00000 3.86273 0.012994 0.000000 0.007035 5.49344 0.00000 5.46412 -0.012994 0.000000 -0.007035 2.97384 0.00000 8.83486 -0.016717 0.000000 0.021766 15.87137 0.00000 0.49199 0.016717 0.000000 -0.021766 22.83301 4.94673 7.81099 0.003536 -0.009304 0.009960 15.72482 4.94673 1.39848 -0.003536 -0.009304 -0.009960 5.86851 3.06270 1.45717 -0.003536 0.009304 -0.009960 12.97669 3.06270 7.86968 0.003536 0.009304 0.009960 9.42260 0.00000 4.66343 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.49444 4.00472 4.69277 -0.000000 0.000000 0.000000 14.35076 4.00472 4.63408 -0.000000 0.000000 0.000000 19.52641 4.00907 2.18583 0.010497 -0.027997 -0.053759 19.03142 4.00907 7.02363 -0.010497 -0.027997 0.053759 9.17511 4.00036 7.08233 -0.010497 0.027997 0.053759 9.67009 4.00036 2.24453 0.010497 0.027997 -0.053759 21.16050 5.29002 4.76124 0.123753 0.049782 -0.038207 17.39733 5.29002 4.44822 -0.123753 0.049782 0.038207 7.54102 2.71941 4.50692 -0.123753 -0.049782 0.038207 11.30419 2.71941 4.81994 0.123753 -0.049782 -0.038207 16.91318 2.72933 9.21588 -0.019436 0.072269 0.030452 21.64465 2.72933 -0.00641 0.019436 0.072269 -0.030452 11.78833 5.28011 0.05229 0.019436 -0.072269 -0.030452 7.05687 5.28011 9.27457 -0.019436 -0.072269 0.030452 3.81159 0.00000 2.61950 0.002435 0.000000 -0.006933 15.03361 0.00000 6.70735 -0.002435 0.000000 0.006933 2.21614 0.00000 5.82053 -0.008317 0.000000 -0.001613 16.62906 0.00000 3.50632 0.008317 0.000000 0.001613 23.20645 6.22940 1.12939 -0.022299 0.005126 -0.020539 15.35138 6.22940 8.08008 0.022299 0.005126 0.020539 5.49507 1.78003 8.13877 0.022299 -0.005126 0.020539 13.35013 1.78003 1.18808 -0.022299 -0.005126 -0.020539 20.30771 3.84610 8.57648 -0.076051 0.052581 -0.008067 18.25012 3.84610 0.63298 0.076051 0.052581 0.008067 8.39381 4.16333 0.69168 0.076051 -0.052581 0.008067 10.45139 4.16333 8.63518 -0.076051 -0.052581 -0.008067 20.73648 4.16393 3.89104 0.070653 0.029040 0.110411 17.82136 4.16393 5.31843 -0.070653 0.029040 -0.110411 7.96504 3.84550 5.37712 -0.070653 -0.029040 -0.110411 10.88016 3.84550 3.94973 0.070653 -0.029040 0.110411 20.58732 5.13584 6.10984 -0.019865 -0.027507 -0.021432 17.97051 5.13584 3.09963 0.019865 -0.027507 0.021432 8.11420 2.87359 3.15832 0.019865 0.027507 0.021432 10.73100 2.87359 6.16853 -0.019865 0.027507 -0.021432 20.71976 6.58651 4.14249 -0.025459 0.043263 0.002017 17.83807 6.58651 5.06698 0.025459 0.043263 -0.002017 7.98175 1.42292 5.12567 0.025459 -0.043263 -0.002017 10.86345 1.42292 4.20118 -0.025459 -0.043263 0.002017 20.27202 1.43633 8.87804 -0.116466 -0.145189 -0.009009 18.28581 1.43633 0.33143 0.116466 -0.145189 0.009009 8.42950 6.57310 0.39012 0.116466 0.145189 0.009009 10.41570 6.57310 8.93673 -0.116466 0.145189 -0.009009 21.11997 2.93736 1.37830 -0.065363 0.034987 0.061145 17.43786 2.93736 7.83117 0.065363 0.034987 -0.061145 7.58155 5.07207 7.88986 0.065363 -0.034987 -0.061145 11.26366 5.07207 1.43699 -0.065363 -0.034987 0.061145 22.64974 5.36274 4.85767 -0.148486 -0.065731 -0.040031 15.90810 5.36274 4.35180 0.148486 -0.065731 0.040031 6.05178 2.64669 4.41050 0.148486 0.065731 0.040031 12.79342 2.64669 4.91636 -0.148486 0.065731 -0.040031 3.40035 2.69540 0.12335 0.195856 -0.019052 0.039942 15.44485 2.69540 9.20350 -0.195856 -0.019052 -0.039942 25.30117 5.31403 9.14481 -0.195856 0.019052 -0.039942 13.25666 5.31403 0.06466 0.195856 0.019052 0.039942 0.65922 0.00000 1.97707 0.111926 0.000000 0.001607 18.18598 0.00000 7.34979 -0.111926 0.000000 -0.001607 9.96114 0.00000 6.62232 0.027567 0.000000 -0.038179 8.88406 0.00000 2.70454 -0.027567 0.000000 0.038179 3.61162 2.74854 6.08801 -0.066105 -0.015505 -0.062305 15.23358 2.74854 3.23884 0.066105 -0.015505 0.062305 25.08990 5.26089 3.18015 0.066105 0.015505 0.062305 13.46794 5.26089 6.02932 -0.066105 0.015505 -0.062305 20.23176 5.83589 1.51465 0.047555 -0.020463 0.043244 18.32607 5.83589 7.69482 -0.047555 -0.020463 -0.043244 8.46975 2.17354 7.75352 -0.047555 0.020463 -0.043244 10.37545 2.17354 1.57334 0.047555 0.020463 0.043244 19.74464 2.30175 6.06763 0.094495 -0.008330 0.000382 18.81319 2.30175 3.14184 -0.094495 -0.008330 -0.000382 8.95688 5.70768 3.20053 -0.094495 0.008330 -0.000382 9.88832 5.70768 6.12632 0.094495 0.008330 0.000382 3.58514 2.99897 3.17492 -0.059463 -0.004259 -0.035011 15.26006 2.99897 6.15193 0.059463 -0.004259 0.035011 25.11638 5.01046 6.09324 0.059463 0.004259 0.035011 13.44145 5.01046 3.11623 -0.059463 0.004259 -0.035011 12.26144 0.00000 7.82624 0.008727 0.000000 0.024558 6.58376 0.00000 1.50061 -0.008727 0.000000 -0.024558 1.62275 0.00000 2.18536 -0.098707 0.000000 -0.010421 17.22245 0.00000 7.14149 0.098707 0.000000 0.010421 0.19705 0.00000 2.83098 -0.027412 0.000000 0.008340 18.64815 0.00000 6.49588 0.027412 0.000000 -0.008340 10.88881 0.00000 6.99852 -0.041968 0.000000 -0.009810 7.95639 0.00000 2.32834 0.041968 0.000000 0.009810 9.38162 0.00000 7.40237 0.001175 0.000000 0.007013 9.46358 0.00000 1.92449 -0.001175 0.000000 -0.007013 4.24153 2.44976 6.81227 0.016133 -0.014690 0.044718 14.60367 2.44976 2.51458 -0.016133 -0.014690 -0.044718 24.45999 5.55967 2.45589 -0.016133 0.014690 -0.044718 14.09785 5.55967 6.75358 0.016133 0.014690 0.044718 3.07311 1.94307 5.87144 0.031549 0.037690 0.008730 15.77209 1.94307 3.45541 -0.031549 0.037690 -0.008730 25.62841 6.06636 3.39672 -0.031549 -0.037690 -0.008730 12.92942 6.06636 5.81275 0.031549 -0.037690 0.008730 21.13011 5.79705 1.09986 -0.026316 -0.009734 -0.027035 17.42772 5.79705 8.10961 0.026316 -0.009734 0.027035 7.57141 2.21238 8.16830 0.026316 0.009734 0.027035 11.27380 2.21238 1.15855 -0.026316 0.009734 -0.027035 20.41065 6.27701 2.38203 -0.026177 0.002245 -0.022180 18.14718 6.27701 6.82744 0.026177 0.002245 0.022180 8.29086 1.73242 6.88613 0.026177 -0.002245 0.022180 10.55434 1.73242 2.44072 -0.026177 -0.002245 -0.022180 20.27358 2.48121 5.26155 -0.047505 -0.039059 0.075050 18.28426 2.48121 3.94792 0.047505 -0.039059 -0.075050 8.42794 5.52822 4.00661 0.047505 0.039059 -0.075050 10.41726 5.52822 5.32024 -0.047505 0.039059 0.075050 20.26992 1.69050 6.62952 -0.040327 0.081217 -0.119891 18.28791 1.69050 2.57995 0.040327 0.081217 0.119891 8.43160 6.31893 2.63864 0.040327 -0.081217 0.119891 10.41360 6.31893 6.68822 -0.040327 -0.081217 -0.119891 3.66003 2.01351 3.11268 -0.006653 0.011779 0.000153 15.18517 2.01351 6.21417 0.006653 0.011779 -0.000153 25.04149 5.99592 6.15548 0.006653 -0.011779 -0.000153 13.51634 5.99592 3.05399 -0.006653 -0.011779 0.000153 22.46378 3.20555 2.56332 0.044076 -0.026869 0.021351 16.09405 3.20555 6.64615 -0.044076 -0.026869 -0.021351 6.23774 4.80389 6.70485 -0.044076 0.026869 -0.021351 12.60746 4.80389 2.62201 0.044076 0.026869 0.021351 13.20517 0.00000 7.51490 0.023229 0.000000 0.003749 5.64003 0.00000 1.81195 -0.023229 0.000000 -0.003749 12.24449 0.00000 8.80733 -0.007932 0.000000 0.019746 6.60071 0.00000 0.51952 0.007932 0.000000 -0.019746 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2409254967 eV energy without entropy= -689.2409254967 energy(sigma->0) = -689.24092550 d Force = 0.7568843E-03[-0.287E-02, 0.439E-02] d Energy = 0.4282478E-03 0.329E-03 d Force =-0.1113627E+02[-0.111E+02,-0.111E+02] d Ewald =-0.1637370E+02 0.524E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2184680E-01 (-0.7668171E+00) number of electron 559.9999985 magnetization augmentation part 35.1059904 magnetization free energy = -0.676563270327E+03 energy without entropy= -0.676563270327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.1493143E-01 (-0.1629699E-01) number of electron 559.9999985 magnetization augmentation part 35.1149755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8498 0.8498 free energy = -0.676578201757E+03 energy without entropy= -0.676578201757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4827575E-03 (-0.2699782E-03) number of electron 559.9999985 magnetization augmentation part 35.1152019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5331 0.9923 2.0739 free energy = -0.676577719000E+03 energy without entropy= -0.676577719000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.7740091E-04 (-0.2778746E-03) number of electron 559.9999985 magnetization augmentation part 35.1130674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 2.2895 0.9858 0.7916 free energy = -0.676577796401E+03 energy without entropy= -0.676577796401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1984901E-04 (-0.4276254E-04) number of electron 559.9999985 magnetization augmentation part 35.1132263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3397 2.4476 1.0509 1.0509 0.8091 free energy = -0.676577816250E+03 energy without entropy= -0.676577816250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5123686E-05 (-0.1028685E-04) number of electron 559.9999985 magnetization augmentation part 35.1135494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2923 2.4713 1.1305 1.1305 0.8645 0.8645 free energy = -0.676577811126E+03 energy without entropy= -0.676577811126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.2665758E-05 (-0.1301756E-05) number of electron 559.9999985 magnetization augmentation part 35.1135494 magnetization free energy = -0.676577808460E+03 energy without entropy= -0.676577808460E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3026 2 -35.3026 3 -34.8771 4 -34.8771 5 -34.8023 6 -34.8023 7 -34.8023 8 -34.8023 9 -38.9480 10 -38.8944 11 -38.8485 12 -38.8485 13 -38.8447 14 -38.8447 15 -38.8447 16 -38.8447 17 -95.0730 18 -95.0730 19 -95.0730 20 -95.0730 21 -94.6396 22 -94.6396 23 -94.6396 24 -94.6396 25 -93.7738 26 -93.7738 27 -93.2741 28 -93.2741 29 -93.1138 30 -93.1138 31 -93.1138 32 -93.1138 33 -74.2334 34 -74.2334 35 -74.2334 36 -74.2334 37 -74.6160 38 -74.6160 39 -74.6160 40 -74.6160 41 -74.5459 42 -74.5459 43 -74.5459 44 -74.5459 45 -74.7494 46 -74.7494 47 -74.7494 48 -74.7494 49 -74.3294 50 -74.3294 51 -74.3294 52 -74.3294 53 -74.3341 54 -74.3341 55 -74.3341 56 -74.3341 57 -74.6360 58 -74.6360 59 -74.6360 60 -74.6360 61 -73.9774 62 -73.9774 63 -73.9774 64 -73.9774 65 -75.0027 66 -75.0027 67 -74.7081 68 -74.7081 69 -74.9621 70 -74.9621 71 -74.9621 72 -74.9621 73 -74.6735 74 -74.6736 75 -74.6735 76 -74.6736 77 -75.2789 78 -75.2789 79 -75.2789 80 -75.2789 81 -74.9388 82 -74.9388 83 -74.9388 84 -74.9388 85 -74.9960 86 -74.9960 87 -38.4822 88 -38.4822 89 -38.9416 90 -38.9416 91 -37.8421 92 -37.8421 93 -38.7776 94 -38.7776 95 -38.1031 96 -38.1031 97 -38.1031 98 -38.1031 99 -38.4323 100 -38.4324 101 -38.4323 102 -38.4324 103 -38.0445 104 -38.0445 105 -38.0445 106 -38.0445 107 -38.3008 108 -38.3008 109 -38.3008 110 -38.3008 111 -38.9059 112 -38.9058 113 -38.9059 114 -38.9058 115 -38.8127 116 -38.8127 117 -38.8127 118 -38.8127 119 -38.4335 120 -38.4335 121 -38.4335 122 -38.4335 123 -38.2074 124 -38.2074 125 -38.2074 126 -38.2074 127 -38.4655 128 -38.4655 129 -38.6532 130 -38.6532 E-fermi : -0.0335 XC(G=0): -8.6590 alpha+bet : -7.9070 Fermi energy: -0.0334685334 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0261 2.00000 2 -28.0261 2.00000 3 -27.6214 2.00000 4 -27.6213 2.00000 5 -27.5410 2.00000 6 -27.5410 2.00000 7 -27.5345 2.00000 8 -27.5344 2.00000 9 -23.5112 2.00000 10 -23.5017 2.00000 11 -23.4395 2.00000 12 -23.4363 2.00000 13 -23.1055 2.00000 14 -23.1001 2.00000 15 -23.0481 2.00000 16 -23.0433 2.00000 17 -20.0271 2.00000 18 -20.0051 2.00000 19 -19.9264 2.00000 20 -19.8978 2.00000 21 -19.8177 2.00000 22 -19.8011 2.00000 23 -19.7473 2.00000 24 -19.7425 2.00000 25 -19.6707 2.00000 26 -19.6466 2.00000 27 -19.6290 2.00000 28 -19.6270 2.00000 29 -19.5813 2.00000 30 -19.5766 2.00000 31 -19.5641 2.00000 32 -19.5498 2.00000 33 -19.5436 2.00000 34 -19.5111 2.00000 35 -19.4991 2.00000 36 -19.4911 2.00000 37 -19.3401 2.00000 38 -19.3143 2.00000 39 -19.2689 2.00000 40 -19.2684 2.00000 41 -19.2614 2.00000 42 -19.2505 2.00000 43 -19.2259 2.00000 44 -19.2146 2.00000 45 -19.2098 2.00000 46 -19.1902 2.00000 47 -19.1418 2.00000 48 -19.1354 2.00000 49 -19.1035 2.00000 50 -19.0795 2.00000 51 -18.9421 2.00000 52 -18.9003 2.00000 53 -18.8991 2.00000 54 -18.8876 2.00000 55 -18.8540 2.00000 56 -18.8352 2.00000 57 -18.8319 2.00000 58 -18.8283 2.00000 59 -18.7887 2.00000 60 -18.7735 2.00000 61 -18.7346 2.00000 62 -18.7177 2.00000 63 -13.4490 2.00000 64 -13.4476 2.00000 65 -12.9009 2.00000 66 -12.8943 2.00000 67 -12.8671 2.00000 68 -12.8629 2.00000 69 -12.7528 2.00000 70 -12.7505 2.00000 71 -11.5394 2.00000 72 -11.5393 2.00000 73 -11.5307 2.00000 74 -11.5284 2.00000 75 -11.4982 2.00000 76 -11.4981 2.00000 77 -11.1672 2.00000 78 -11.1607 2.00000 79 -11.1391 2.00000 80 -11.1389 2.00000 81 -11.1316 2.00000 82 -11.1287 2.00000 83 -11.1147 2.00000 84 -11.1121 2.00000 85 -11.0881 2.00000 86 -11.0867 2.00000 87 -11.0635 2.00000 88 -11.0587 2.00000 89 -11.0377 2.00000 90 -11.0340 2.00000 91 -11.0327 2.00000 92 -11.0316 2.00000 93 -11.0230 2.00000 94 -11.0209 2.00000 95 -9.5379 2.00000 96 -9.3599 2.00000 97 -9.3205 2.00000 98 -9.1478 2.00000 99 -9.0045 2.00000 100 -8.7667 2.00000 101 -8.7638 2.00000 102 -8.6261 2.00000 103 -8.1153 2.00000 104 -7.9852 2.00000 105 -7.8201 2.00000 106 -7.7292 2.00000 107 -7.7052 2.00000 108 -7.7033 2.00000 109 -7.6657 2.00000 110 -7.6423 2.00000 111 -7.6001 2.00000 112 -7.5184 2.00000 113 -7.4788 2.00000 114 -7.4774 2.00000 115 -7.4597 2.00000 116 -7.4218 2.00000 117 -7.4142 2.00000 118 -7.3551 2.00000 119 -7.3546 2.00000 120 -7.3055 2.00000 121 -7.2453 2.00000 122 -7.2010 2.00000 123 -7.1475 2.00000 124 -7.0910 2.00000 125 -7.0485 2.00000 126 -6.9815 2.00000 127 -6.9633 2.00000 128 -6.8382 2.00000 129 -6.8155 2.00000 130 -6.7346 2.00000 131 -6.6678 2.00000 132 -6.6635 2.00000 133 -6.6632 2.00000 134 -6.6026 2.00000 135 -6.5702 2.00000 136 -6.5478 2.00000 137 -6.3941 2.00000 138 -6.3703 2.00000 139 -6.2998 2.00000 140 -6.2483 2.00000 141 -6.2243 2.00000 142 -6.1618 2.00000 143 -6.1038 2.00000 144 -6.0937 2.00000 145 -5.9136 2.00000 146 -5.9100 2.00000 147 -5.7245 2.00000 148 -5.6826 2.00000 149 -5.3829 2.00000 150 -5.3441 2.00000 151 -5.2008 2.00000 152 -5.1788 2.00000 153 -4.9686 2.00000 154 -4.8856 2.00000 155 -4.8817 2.00000 156 -4.8149 2.00000 157 -4.7643 2.00000 158 -4.7055 2.00000 159 -4.7013 2.00000 160 -4.5901 2.00000 161 -4.5839 2.00000 162 -4.5831 2.00000 163 -4.4621 2.00000 164 -4.4602 2.00000 165 -4.3478 2.00000 166 -4.3185 2.00000 167 -4.1586 2.00000 168 -4.1439 2.00000 169 -3.8644 2.00000 170 -3.7722 2.00000 171 -3.7599 2.00000 172 -3.7526 2.00000 173 -3.6816 2.00000 174 -3.6395 2.00000 175 -3.5666 2.00000 176 -3.5051 2.00000 177 -3.4997 2.00000 178 -3.4592 2.00000 179 -3.4370 2.00000 180 -3.3781 2.00000 181 -3.2907 2.00000 182 -3.2675 2.00000 183 -3.2411 2.00000 184 -3.2280 2.00000 185 -3.2235 2.00000 186 -3.2151 2.00000 187 -3.1804 2.00000 188 -3.1668 2.00000 189 -3.1222 2.00000 190 -3.1031 2.00000 191 -3.1006 2.00000 192 -3.0052 2.00000 193 -2.9879 2.00000 194 -2.9864 2.00000 195 -2.9032 2.00000 196 -2.8664 2.00000 197 -2.8346 2.00000 198 -2.8287 2.00000 199 -2.8103 2.00000 200 -2.7537 2.00000 201 -2.7397 2.00000 202 -2.7191 2.00000 203 -2.5732 2.00000 204 -2.5503 2.00000 205 -2.5440 2.00000 206 -2.5068 2.00000 207 -2.5064 2.00000 208 -2.4978 2.00000 209 -2.3844 2.00000 210 -2.3623 2.00000 211 -2.3338 2.00000 212 -2.3243 2.00000 213 -2.2695 2.00000 214 -2.2522 2.00000 215 -2.2401 2.00000 216 -2.2376 2.00000 217 -2.1485 2.00000 218 -2.1484 2.00000 219 -2.0584 2.00000 220 -2.0446 2.00000 221 -1.9695 2.00000 222 -1.9575 2.00000 223 -1.9066 2.00000 224 -1.7851 2.00000 225 -1.7790 2.00000 226 -1.7613 2.00000 227 -1.7390 2.00000 228 -1.7215 2.00000 229 -1.6068 2.00000 230 -1.5972 2.00000 231 -1.5704 2.00000 232 -1.5532 2.00000 233 -1.5214 2.00000 234 -1.5163 2.00000 235 -1.4094 2.00000 236 -1.3986 2.00000 237 -1.3796 2.00000 238 -1.2992 2.00000 239 -1.2917 2.00000 240 -1.2612 2.00000 241 -1.2548 2.00000 242 -1.2379 2.00000 243 -1.2322 2.00000 244 -1.2166 2.00000 245 -1.1814 2.00000 246 -1.1385 2.00000 247 -1.1303 2.00000 248 -1.1091 2.00000 249 -1.0918 2.00000 250 -1.0871 2.00000 251 -1.0844 2.00000 252 -1.0225 2.00000 253 -1.0049 2.00000 254 -0.9846 2.00000 255 -0.9503 2.00000 256 -0.9496 2.00000 257 -0.9452 2.00000 258 -0.9027 2.00000 259 -0.8832 2.00000 260 -0.8807 2.00000 261 -0.8723 2.00000 262 -0.8676 2.00000 263 -0.8405 2.00000 264 -0.8330 2.00000 265 -0.8312 2.00000 266 -0.8043 2.00000 267 -0.7651 2.00000 268 -0.7291 2.00000 269 -0.7045 2.00000 270 -0.6893 2.00000 271 -0.6730 2.00000 272 -0.6505 2.00000 273 -0.6403 2.00000 274 -0.6280 2.00000 275 -0.5586 2.00000 276 -0.5423 2.00000 277 -0.5089 2.00000 278 -0.5017 2.00000 279 -0.3746 2.00000 280 -0.3497 2.00000 281 4.6456 0.00000 282 5.7817 0.00000 283 5.9799 0.00000 284 6.2768 0.00000 285 6.3751 0.00000 286 6.5786 0.00000 287 6.6066 0.00000 288 6.7025 0.00000 289 6.8763 0.00000 290 6.9183 0.00000 291 7.1048 0.00000 292 7.1422 0.00000 293 7.1539 0.00000 294 7.2268 0.00000 295 7.3070 0.00000 296 7.3227 0.00000 297 7.3581 0.00000 298 7.3637 0.00000 299 7.6504 0.00000 300 7.6864 0.00000 301 7.6893 0.00000 302 7.6994 0.00000 303 7.7503 0.00000 304 7.7688 0.00000 305 7.7927 0.00000 306 7.8295 0.00000 307 7.8329 0.00000 308 7.8713 0.00000 309 7.9048 0.00000 310 7.9735 0.00000 311 7.9810 0.00000 312 8.0052 0.00000 313 8.0148 0.00000 314 8.0502 0.00000 315 8.0927 0.00000 316 8.1347 0.00000 317 8.1350 0.00000 318 8.1522 0.00000 319 8.2069 0.00000 320 8.2379 0.00000 321 8.2787 0.00000 322 8.2840 0.00000 323 8.3321 0.00000 324 8.4103 0.00000 325 8.4289 0.00000 326 8.4326 0.00000 327 8.4460 0.00000 328 8.4698 0.00000 329 8.5165 0.00000 330 8.5878 0.00000 331 8.6445 0.00000 332 8.6459 0.00000 333 8.6716 0.00000 334 8.7087 0.00000 335 8.7393 0.00000 336 8.7957 0.00000 337 8.7990 0.00000 338 8.8188 0.00000 339 8.9230 0.00000 340 8.9419 0.00000 341 8.9426 0.00000 342 8.9520 0.00000 343 8.9647 0.00000 344 9.0024 0.00000 345 9.0494 0.00000 346 9.1157 0.00000 347 9.1274 0.00000 348 9.1646 0.00000 349 9.1784 0.00000 350 9.2024 0.00000 351 9.2149 0.00000 352 9.2633 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0261 2.00000 2 -28.0261 2.00000 3 -27.6214 2.00000 4 -27.6214 2.00000 5 -27.5410 2.00000 6 -27.5410 2.00000 7 -27.5345 2.00000 8 -27.5345 2.00000 9 -23.5105 2.00000 10 -23.5025 2.00000 11 -23.4403 2.00000 12 -23.4354 2.00000 13 -23.1060 2.00000 14 -23.0996 2.00000 15 -23.0475 2.00000 16 -23.0439 2.00000 17 -20.0265 2.00000 18 -20.0058 2.00000 19 -19.9255 2.00000 20 -19.8991 2.00000 21 -19.8166 2.00000 22 -19.8005 2.00000 23 -19.7457 2.00000 24 -19.7453 2.00000 25 -19.6706 2.00000 26 -19.6432 2.00000 27 -19.6305 2.00000 28 -19.6292 2.00000 29 -19.5802 2.00000 30 -19.5779 2.00000 31 -19.5688 2.00000 32 -19.5511 2.00000 33 -19.5375 2.00000 34 -19.5070 2.00000 35 -19.5041 2.00000 36 -19.4901 2.00000 37 -19.3376 2.00000 38 -19.3167 2.00000 39 -19.2734 2.00000 40 -19.2650 2.00000 41 -19.2593 2.00000 42 -19.2522 2.00000 43 -19.2269 2.00000 44 -19.2192 2.00000 45 -19.2040 2.00000 46 -19.1906 2.00000 47 -19.1415 2.00000 48 -19.1352 2.00000 49 -19.0975 2.00000 50 -19.0852 2.00000 51 -18.9421 2.00000 52 -18.9004 2.00000 53 -18.8995 2.00000 54 -18.8880 2.00000 55 -18.8543 2.00000 56 -18.8345 2.00000 57 -18.8310 2.00000 58 -18.8289 2.00000 59 -18.7884 2.00000 60 -18.7737 2.00000 61 -18.7349 2.00000 62 -18.7176 2.00000 63 -13.4483 2.00000 64 -13.4482 2.00000 65 -12.8982 2.00000 66 -12.8973 2.00000 67 -12.8652 2.00000 68 -12.8646 2.00000 69 -12.7517 2.00000 70 -12.7512 2.00000 71 -11.5397 2.00000 72 -11.5392 2.00000 73 -11.5300 2.00000 74 -11.5291 2.00000 75 -11.4982 2.00000 76 -11.4981 2.00000 77 -11.1645 2.00000 78 -11.1643 2.00000 79 -11.1405 2.00000 80 -11.1404 2.00000 81 -11.1268 2.00000 82 -11.1265 2.00000 83 -11.1160 2.00000 84 -11.1152 2.00000 85 -11.0869 2.00000 86 -11.0869 2.00000 87 -11.0610 2.00000 88 -11.0610 2.00000 89 -11.0363 2.00000 90 -11.0359 2.00000 91 -11.0324 2.00000 92 -11.0322 2.00000 93 -11.0218 2.00000 94 -11.0218 2.00000 95 -9.5314 2.00000 96 -9.3720 2.00000 97 -9.3116 2.00000 98 -9.1673 2.00000 99 -8.9628 2.00000 100 -8.8151 2.00000 101 -8.7465 2.00000 102 -8.6224 2.00000 103 -8.0987 2.00000 104 -8.0104 2.00000 105 -7.8237 2.00000 106 -7.7213 2.00000 107 -7.7157 2.00000 108 -7.6780 2.00000 109 -7.6757 2.00000 110 -7.6419 2.00000 111 -7.5663 2.00000 112 -7.5613 2.00000 113 -7.4898 2.00000 114 -7.4604 2.00000 115 -7.4499 2.00000 116 -7.4150 2.00000 117 -7.3820 2.00000 118 -7.3684 2.00000 119 -7.3409 2.00000 120 -7.3358 2.00000 121 -7.2361 2.00000 122 -7.1745 2.00000 123 -7.1639 2.00000 124 -7.1143 2.00000 125 -7.0366 2.00000 126 -6.9836 2.00000 127 -6.9729 2.00000 128 -6.9384 2.00000 129 -6.7653 2.00000 130 -6.7176 2.00000 131 -6.6738 2.00000 132 -6.6628 2.00000 133 -6.6329 2.00000 134 -6.5822 2.00000 135 -6.5719 2.00000 136 -6.5447 2.00000 137 -6.4267 2.00000 138 -6.3551 2.00000 139 -6.3082 2.00000 140 -6.2402 2.00000 141 -6.2353 2.00000 142 -6.1635 2.00000 143 -6.0985 2.00000 144 -6.0960 2.00000 145 -5.9219 2.00000 146 -5.9010 2.00000 147 -5.7155 2.00000 148 -5.6911 2.00000 149 -5.3718 2.00000 150 -5.3515 2.00000 151 -5.2236 2.00000 152 -5.1756 2.00000 153 -4.9383 2.00000 154 -4.9216 2.00000 155 -4.8238 2.00000 156 -4.8167 2.00000 157 -4.7453 2.00000 158 -4.7414 2.00000 159 -4.6515 2.00000 160 -4.6377 2.00000 161 -4.5990 2.00000 162 -4.5797 2.00000 163 -4.4586 2.00000 164 -4.4511 2.00000 165 -4.3468 2.00000 166 -4.3412 2.00000 167 -4.1665 2.00000 168 -4.1391 2.00000 169 -3.8758 2.00000 170 -3.7855 2.00000 171 -3.7467 2.00000 172 -3.7429 2.00000 173 -3.6718 2.00000 174 -3.6498 2.00000 175 -3.5791 2.00000 176 -3.5370 2.00000 177 -3.4713 2.00000 178 -3.4666 2.00000 179 -3.4361 2.00000 180 -3.3936 2.00000 181 -3.2896 2.00000 182 -3.2474 2.00000 183 -3.2343 2.00000 184 -3.2294 2.00000 185 -3.2064 2.00000 186 -3.1867 2.00000 187 -3.1758 2.00000 188 -3.1570 2.00000 189 -3.1553 2.00000 190 -3.1087 2.00000 191 -3.0851 2.00000 192 -3.0100 2.00000 193 -3.0011 2.00000 194 -2.9686 2.00000 195 -2.9326 2.00000 196 -2.8729 2.00000 197 -2.8709 2.00000 198 -2.8124 2.00000 199 -2.7806 2.00000 200 -2.7394 2.00000 201 -2.7382 2.00000 202 -2.7147 2.00000 203 -2.5558 2.00000 204 -2.5475 2.00000 205 -2.5326 2.00000 206 -2.5245 2.00000 207 -2.5093 2.00000 208 -2.5027 2.00000 209 -2.3963 2.00000 210 -2.3566 2.00000 211 -2.3240 2.00000 212 -2.3227 2.00000 213 -2.2790 2.00000 214 -2.2619 2.00000 215 -2.2263 2.00000 216 -2.2229 2.00000 217 -2.1412 2.00000 218 -2.1380 2.00000 219 -2.1299 2.00000 220 -2.0216 2.00000 221 -1.9674 2.00000 222 -1.9635 2.00000 223 -1.8901 2.00000 224 -1.7956 2.00000 225 -1.7894 2.00000 226 -1.7440 2.00000 227 -1.7439 2.00000 228 -1.7324 2.00000 229 -1.6052 2.00000 230 -1.6023 2.00000 231 -1.5548 2.00000 232 -1.5489 2.00000 233 -1.5333 2.00000 234 -1.4837 2.00000 235 -1.4272 2.00000 236 -1.4015 2.00000 237 -1.3702 2.00000 238 -1.3094 2.00000 239 -1.2998 2.00000 240 -1.2570 2.00000 241 -1.2561 2.00000 242 -1.2375 2.00000 243 -1.2171 2.00000 244 -1.2120 2.00000 245 -1.1806 2.00000 246 -1.1562 2.00000 247 -1.1279 2.00000 248 -1.1195 2.00000 249 -1.0924 2.00000 250 -1.0693 2.00000 251 -1.0605 2.00000 252 -1.0462 2.00000 253 -1.0295 2.00000 254 -0.9781 2.00000 255 -0.9686 2.00000 256 -0.9421 2.00000 257 -0.9369 2.00000 258 -0.9202 2.00000 259 -0.9131 2.00000 260 -0.8824 2.00000 261 -0.8799 2.00000 262 -0.8473 2.00000 263 -0.8161 2.00000 264 -0.8109 2.00000 265 -0.7994 2.00000 266 -0.7926 2.00000 267 -0.7816 2.00000 268 -0.7330 2.00000 269 -0.7050 2.00000 270 -0.7025 2.00000 271 -0.6668 2.00000 272 -0.6609 2.00000 273 -0.6419 2.00000 274 -0.6381 2.00000 275 -0.5627 2.00000 276 -0.5493 2.00000 277 -0.5424 2.00000 278 -0.4384 2.00000 279 -0.3851 2.00000 280 -0.3671 2.00000 281 4.9984 0.00000 282 5.1652 0.00000 283 6.1013 0.00000 284 6.1590 0.00000 285 6.4139 0.00000 286 6.5677 0.00000 287 6.6104 0.00000 288 6.7871 0.00000 289 6.9529 0.00000 290 7.0850 0.00000 291 7.1021 0.00000 292 7.1769 0.00000 293 7.2543 0.00000 294 7.2612 0.00000 295 7.3204 0.00000 296 7.3756 0.00000 297 7.3943 0.00000 298 7.4761 0.00000 299 7.5495 0.00000 300 7.5634 0.00000 301 7.6149 0.00000 302 7.6675 0.00000 303 7.7097 0.00000 304 7.7406 0.00000 305 7.7697 0.00000 306 7.8074 0.00000 307 7.8865 0.00000 308 7.8943 0.00000 309 7.9024 0.00000 310 7.9051 0.00000 311 7.9755 0.00000 312 7.9800 0.00000 313 8.0244 0.00000 314 8.0320 0.00000 315 8.0736 0.00000 316 8.0996 0.00000 317 8.1399 0.00000 318 8.1677 0.00000 319 8.2131 0.00000 320 8.2566 0.00000 321 8.2794 0.00000 322 8.2800 0.00000 323 8.3380 0.00000 324 8.3790 0.00000 325 8.4117 0.00000 326 8.4443 0.00000 327 8.4446 0.00000 328 8.4655 0.00000 329 8.5226 0.00000 330 8.5509 0.00000 331 8.5955 0.00000 332 8.6087 0.00000 333 8.6523 0.00000 334 8.7301 0.00000 335 8.7480 0.00000 336 8.8269 0.00000 337 8.8271 0.00000 338 8.8412 0.00000 339 8.8865 0.00000 340 8.9304 0.00000 341 8.9530 0.00000 342 8.9548 0.00000 343 8.9612 0.00000 344 9.0055 0.00000 345 9.0324 0.00000 346 9.0654 0.00000 347 9.1334 0.00000 348 9.1548 0.00000 349 9.2092 0.00000 350 9.2096 0.00000 351 9.2327 0.00000 352 9.3078 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0261 2.00000 2 -28.0261 2.00000 3 -27.6214 2.00000 4 -27.6213 2.00000 5 -27.5410 2.00000 6 -27.5410 2.00000 7 -27.5345 2.00000 8 -27.5344 2.00000 9 -23.5097 2.00000 10 -23.5033 2.00000 11 -23.4412 2.00000 12 -23.4346 2.00000 13 -23.1066 2.00000 14 -23.0991 2.00000 15 -23.0470 2.00000 16 -23.0445 2.00000 17 -20.0276 2.00000 18 -20.0046 2.00000 19 -19.9259 2.00000 20 -19.8984 2.00000 21 -19.8157 2.00000 22 -19.8008 2.00000 23 -19.7472 2.00000 24 -19.7447 2.00000 25 -19.6709 2.00000 26 -19.6404 2.00000 27 -19.6318 2.00000 28 -19.6315 2.00000 29 -19.5799 2.00000 30 -19.5765 2.00000 31 -19.5740 2.00000 32 -19.5521 2.00000 33 -19.5312 2.00000 34 -19.5089 2.00000 35 -19.5054 2.00000 36 -19.4889 2.00000 37 -19.3335 2.00000 38 -19.3192 2.00000 39 -19.2794 2.00000 40 -19.2630 2.00000 41 -19.2563 2.00000 42 -19.2535 2.00000 43 -19.2266 2.00000 44 -19.2226 2.00000 45 -19.1990 2.00000 46 -19.1929 2.00000 47 -19.1463 2.00000 48 -19.1270 2.00000 49 -19.0933 2.00000 50 -19.0921 2.00000 51 -18.9420 2.00000 52 -18.9000 2.00000 53 -18.8996 2.00000 54 -18.8890 2.00000 55 -18.8545 2.00000 56 -18.8337 2.00000 57 -18.8302 2.00000 58 -18.8297 2.00000 59 -18.7881 2.00000 60 -18.7738 2.00000 61 -18.7353 2.00000 62 -18.7175 2.00000 63 -13.4491 2.00000 64 -13.4475 2.00000 65 -12.9010 2.00000 66 -12.8946 2.00000 67 -12.8664 2.00000 68 -12.8631 2.00000 69 -12.7531 2.00000 70 -12.7498 2.00000 71 -11.5401 2.00000 72 -11.5390 2.00000 73 -11.5298 2.00000 74 -11.5293 2.00000 75 -11.4983 2.00000 76 -11.4980 2.00000 77 -11.1669 2.00000 78 -11.1609 2.00000 79 -11.1395 2.00000 80 -11.1384 2.00000 81 -11.1325 2.00000 82 -11.1281 2.00000 83 -11.1142 2.00000 84 -11.1132 2.00000 85 -11.0878 2.00000 86 -11.0876 2.00000 87 -11.0637 2.00000 88 -11.0584 2.00000 89 -11.0382 2.00000 90 -11.0335 2.00000 91 -11.0334 2.00000 92 -11.0310 2.00000 93 -11.0230 2.00000 94 -11.0210 2.00000 95 -9.5362 2.00000 96 -9.3563 2.00000 97 -9.3136 2.00000 98 -9.1610 2.00000 99 -8.9752 2.00000 100 -8.8073 2.00000 101 -8.8002 2.00000 102 -8.5725 2.00000 103 -8.1060 2.00000 104 -7.9957 2.00000 105 -7.8291 2.00000 106 -7.7545 2.00000 107 -7.7089 2.00000 108 -7.6754 2.00000 109 -7.6675 2.00000 110 -7.6410 2.00000 111 -7.6187 2.00000 112 -7.4917 2.00000 113 -7.4820 2.00000 114 -7.4496 2.00000 115 -7.4486 2.00000 116 -7.4115 2.00000 117 -7.4000 2.00000 118 -7.3659 2.00000 119 -7.3370 2.00000 120 -7.3237 2.00000 121 -7.2354 2.00000 122 -7.2095 2.00000 123 -7.1909 2.00000 124 -7.1109 2.00000 125 -7.0456 2.00000 126 -6.9799 2.00000 127 -6.9401 2.00000 128 -6.8943 2.00000 129 -6.8444 2.00000 130 -6.7400 2.00000 131 -6.6507 2.00000 132 -6.6496 2.00000 133 -6.6274 2.00000 134 -6.5749 2.00000 135 -6.5608 2.00000 136 -6.5460 2.00000 137 -6.4035 2.00000 138 -6.3940 2.00000 139 -6.3051 2.00000 140 -6.2396 2.00000 141 -6.2314 2.00000 142 -6.1595 2.00000 143 -6.1074 2.00000 144 -6.0901 2.00000 145 -5.9320 2.00000 146 -5.8904 2.00000 147 -5.7065 2.00000 148 -5.6985 2.00000 149 -5.4019 2.00000 150 -5.3054 2.00000 151 -5.2453 2.00000 152 -5.1731 2.00000 153 -4.9693 2.00000 154 -4.9020 2.00000 155 -4.8178 2.00000 156 -4.8003 2.00000 157 -4.7531 2.00000 158 -4.6952 2.00000 159 -4.6707 2.00000 160 -4.6268 2.00000 161 -4.6247 2.00000 162 -4.5718 2.00000 163 -4.5285 2.00000 164 -4.3893 2.00000 165 -4.3599 2.00000 166 -4.3486 2.00000 167 -4.1710 2.00000 168 -4.1339 2.00000 169 -3.8907 2.00000 170 -3.7643 2.00000 171 -3.7595 2.00000 172 -3.7386 2.00000 173 -3.6799 2.00000 174 -3.6636 2.00000 175 -3.5427 2.00000 176 -3.5314 2.00000 177 -3.4957 2.00000 178 -3.4528 2.00000 179 -3.4216 2.00000 180 -3.4100 2.00000 181 -3.3034 2.00000 182 -3.2647 2.00000 183 -3.2530 2.00000 184 -3.2224 2.00000 185 -3.1977 2.00000 186 -3.1917 2.00000 187 -3.1669 2.00000 188 -3.1641 2.00000 189 -3.1120 2.00000 190 -3.1022 2.00000 191 -3.0974 2.00000 192 -3.0399 2.00000 193 -3.0111 2.00000 194 -2.9599 2.00000 195 -2.9048 2.00000 196 -2.8712 2.00000 197 -2.8440 2.00000 198 -2.7970 2.00000 199 -2.7928 2.00000 200 -2.7622 2.00000 201 -2.7198 2.00000 202 -2.7087 2.00000 203 -2.5774 2.00000 204 -2.5532 2.00000 205 -2.5372 2.00000 206 -2.5269 2.00000 207 -2.5010 2.00000 208 -2.4849 2.00000 209 -2.4095 2.00000 210 -2.3567 2.00000 211 -2.3403 2.00000 212 -2.2964 2.00000 213 -2.2895 2.00000 214 -2.2614 2.00000 215 -2.2187 2.00000 216 -2.2182 2.00000 217 -2.1845 2.00000 218 -2.1306 2.00000 219 -2.0504 2.00000 220 -2.0490 2.00000 221 -1.9778 2.00000 222 -1.9515 2.00000 223 -1.9084 2.00000 224 -1.8073 2.00000 225 -1.7903 2.00000 226 -1.7748 2.00000 227 -1.7406 2.00000 228 -1.7208 2.00000 229 -1.6092 2.00000 230 -1.5871 2.00000 231 -1.5596 2.00000 232 -1.5399 2.00000 233 -1.5380 2.00000 234 -1.4769 2.00000 235 -1.4186 2.00000 236 -1.3961 2.00000 237 -1.3913 2.00000 238 -1.3058 2.00000 239 -1.2889 2.00000 240 -1.2878 2.00000 241 -1.2670 2.00000 242 -1.2299 2.00000 243 -1.2237 2.00000 244 -1.2157 2.00000 245 -1.1699 2.00000 246 -1.1664 2.00000 247 -1.1258 2.00000 248 -1.1151 2.00000 249 -1.0954 2.00000 250 -1.0913 2.00000 251 -1.0449 2.00000 252 -1.0209 2.00000 253 -1.0051 2.00000 254 -0.9915 2.00000 255 -0.9531 2.00000 256 -0.9386 2.00000 257 -0.9373 2.00000 258 -0.9207 2.00000 259 -0.9198 2.00000 260 -0.9125 2.00000 261 -0.8746 2.00000 262 -0.8481 2.00000 263 -0.8320 2.00000 264 -0.8151 2.00000 265 -0.8128 2.00000 266 -0.7741 2.00000 267 -0.7679 2.00000 268 -0.7290 2.00000 269 -0.6929 2.00000 270 -0.6892 2.00000 271 -0.6772 2.00000 272 -0.6640 2.00000 273 -0.6520 2.00000 274 -0.6357 2.00000 275 -0.5697 2.00000 276 -0.5461 2.00000 277 -0.5401 2.00000 278 -0.4661 2.00000 279 -0.3803 2.00000 280 -0.3484 2.00000 281 5.1831 0.00000 282 5.3829 0.00000 283 5.4337 0.00000 284 5.9681 0.00000 285 6.5050 0.00000 286 6.6555 0.00000 287 6.8520 0.00000 288 6.9105 0.00000 289 6.9800 0.00000 290 7.1356 0.00000 291 7.1421 0.00000 292 7.1495 0.00000 293 7.2167 0.00000 294 7.3390 0.00000 295 7.3399 0.00000 296 7.3866 0.00000 297 7.4071 0.00000 298 7.4529 0.00000 299 7.5000 0.00000 300 7.5327 0.00000 301 7.5598 0.00000 302 7.7078 0.00000 303 7.7478 0.00000 304 7.7597 0.00000 305 7.7688 0.00000 306 7.7698 0.00000 307 7.8229 0.00000 308 7.8739 0.00000 309 7.9335 0.00000 310 7.9364 0.00000 311 7.9409 0.00000 312 7.9634 0.00000 313 8.0363 0.00000 314 8.0441 0.00000 315 8.0551 0.00000 316 8.1162 0.00000 317 8.1382 0.00000 318 8.1497 0.00000 319 8.1572 0.00000 320 8.2362 0.00000 321 8.2369 0.00000 322 8.2449 0.00000 323 8.3939 0.00000 324 8.4312 0.00000 325 8.4374 0.00000 326 8.4528 0.00000 327 8.4558 0.00000 328 8.4706 0.00000 329 8.5380 0.00000 330 8.5793 0.00000 331 8.6107 0.00000 332 8.6565 0.00000 333 8.6723 0.00000 334 8.7740 0.00000 335 8.7779 0.00000 336 8.7947 0.00000 337 8.8056 0.00000 338 8.8208 0.00000 339 8.8232 0.00000 340 8.8498 0.00000 341 8.8692 0.00000 342 8.9082 0.00000 343 8.9126 0.00000 344 9.0326 0.00000 345 9.0573 0.00000 346 9.0613 0.00000 347 9.0816 0.00000 348 9.0845 0.00000 349 9.1091 0.00000 350 9.2196 0.00000 351 9.2228 0.00000 352 9.2956 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0261 2.00000 2 -28.0261 2.00000 3 -27.6214 2.00000 4 -27.6213 2.00000 5 -27.5410 2.00000 6 -27.5410 2.00000 7 -27.5345 2.00000 8 -27.5344 2.00000 9 -23.5110 2.00000 10 -23.5014 2.00000 11 -23.4394 2.00000 12 -23.4361 2.00000 13 -23.1057 2.00000 14 -23.1004 2.00000 15 -23.0482 2.00000 16 -23.0434 2.00000 17 -20.0331 2.00000 18 -20.0117 2.00000 19 -19.9205 2.00000 20 -19.8914 2.00000 21 -19.8135 2.00000 22 -19.8062 2.00000 23 -19.7453 2.00000 24 -19.7402 2.00000 25 -19.6658 2.00000 26 -19.6478 2.00000 27 -19.6309 2.00000 28 -19.6266 2.00000 29 -19.5810 2.00000 30 -19.5761 2.00000 31 -19.5719 2.00000 32 -19.5544 2.00000 33 -19.5459 2.00000 34 -19.5095 2.00000 35 -19.5015 2.00000 36 -19.4754 2.00000 37 -19.3371 2.00000 38 -19.3127 2.00000 39 -19.2689 2.00000 40 -19.2681 2.00000 41 -19.2615 2.00000 42 -19.2505 2.00000 43 -19.2252 2.00000 44 -19.2185 2.00000 45 -19.2126 2.00000 46 -19.1772 2.00000 47 -19.1368 2.00000 48 -19.1366 2.00000 49 -19.1118 2.00000 50 -19.0846 2.00000 51 -18.9416 2.00000 52 -18.9023 2.00000 53 -18.9001 2.00000 54 -18.8901 2.00000 55 -18.8542 2.00000 56 -18.8351 2.00000 57 -18.8323 2.00000 58 -18.8310 2.00000 59 -18.7881 2.00000 60 -18.7727 2.00000 61 -18.7344 2.00000 62 -18.7175 2.00000 63 -13.4516 2.00000 64 -13.4512 2.00000 65 -12.9021 2.00000 66 -12.8964 2.00000 67 -12.8573 2.00000 68 -12.8561 2.00000 69 -12.7533 2.00000 70 -12.7492 2.00000 71 -11.5404 2.00000 72 -11.5398 2.00000 73 -11.5307 2.00000 74 -11.5289 2.00000 75 -11.5006 2.00000 76 -11.5001 2.00000 77 -11.1679 2.00000 78 -11.1616 2.00000 79 -11.1393 2.00000 80 -11.1392 2.00000 81 -11.1317 2.00000 82 -11.1285 2.00000 83 -11.1155 2.00000 84 -11.1135 2.00000 85 -11.0880 2.00000 86 -11.0866 2.00000 87 -11.0637 2.00000 88 -11.0586 2.00000 89 -11.0367 2.00000 90 -11.0342 2.00000 91 -11.0342 2.00000 92 -11.0316 2.00000 93 -11.0233 2.00000 94 -11.0208 2.00000 95 -9.5075 2.00000 96 -9.3186 2.00000 97 -9.2877 2.00000 98 -9.1089 2.00000 99 -9.0275 2.00000 100 -8.8267 2.00000 101 -8.8263 2.00000 102 -8.6725 2.00000 103 -8.0774 2.00000 104 -8.0118 2.00000 105 -7.8796 2.00000 106 -7.7274 2.00000 107 -7.7198 2.00000 108 -7.6965 2.00000 109 -7.6699 2.00000 110 -7.6498 2.00000 111 -7.6035 2.00000 112 -7.5206 2.00000 113 -7.4898 2.00000 114 -7.4712 2.00000 115 -7.4383 2.00000 116 -7.4320 2.00000 117 -7.3915 2.00000 118 -7.3321 2.00000 119 -7.3304 2.00000 120 -7.3066 2.00000 121 -7.2726 2.00000 122 -7.2172 2.00000 123 -7.1251 2.00000 124 -7.0952 2.00000 125 -7.0335 2.00000 126 -6.9336 2.00000 127 -6.9314 2.00000 128 -6.9274 2.00000 129 -6.7476 2.00000 130 -6.7456 2.00000 131 -6.6606 2.00000 132 -6.6495 2.00000 133 -6.6240 2.00000 134 -6.6129 2.00000 135 -6.5729 2.00000 136 -6.5179 2.00000 137 -6.4249 2.00000 138 -6.3388 2.00000 139 -6.2775 2.00000 140 -6.2661 2.00000 141 -6.2558 2.00000 142 -6.1613 2.00000 143 -6.1350 2.00000 144 -6.1082 2.00000 145 -5.9223 2.00000 146 -5.9030 2.00000 147 -5.7259 2.00000 148 -5.6774 2.00000 149 -5.3863 2.00000 150 -5.3173 2.00000 151 -5.1787 2.00000 152 -5.1577 2.00000 153 -5.0023 2.00000 154 -4.9001 2.00000 155 -4.8677 2.00000 156 -4.7984 2.00000 157 -4.7828 2.00000 158 -4.7016 2.00000 159 -4.6808 2.00000 160 -4.6176 2.00000 161 -4.6122 2.00000 162 -4.5963 2.00000 163 -4.4881 2.00000 164 -4.3853 2.00000 165 -4.3266 2.00000 166 -4.2865 2.00000 167 -4.2440 2.00000 168 -4.2145 2.00000 169 -3.8455 2.00000 170 -3.8443 2.00000 171 -3.8037 2.00000 172 -3.7141 2.00000 173 -3.6378 2.00000 174 -3.6143 2.00000 175 -3.5476 2.00000 176 -3.4968 2.00000 177 -3.3885 2.00000 178 -3.3777 2.00000 179 -3.3694 2.00000 180 -3.2926 2.00000 181 -3.2903 2.00000 182 -3.2753 2.00000 183 -3.2242 2.00000 184 -3.2189 2.00000 185 -3.2158 2.00000 186 -3.1808 2.00000 187 -3.1596 2.00000 188 -3.1538 2.00000 189 -3.1524 2.00000 190 -3.1509 2.00000 191 -3.0741 2.00000 192 -3.0703 2.00000 193 -3.0307 2.00000 194 -2.9927 2.00000 195 -2.9242 2.00000 196 -2.9207 2.00000 197 -2.8830 2.00000 198 -2.8653 2.00000 199 -2.8205 2.00000 200 -2.7674 2.00000 201 -2.7585 2.00000 202 -2.6801 2.00000 203 -2.6091 2.00000 204 -2.5909 2.00000 205 -2.5904 2.00000 206 -2.5898 2.00000 207 -2.5171 2.00000 208 -2.5053 2.00000 209 -2.3799 2.00000 210 -2.3665 2.00000 211 -2.3412 2.00000 212 -2.3304 2.00000 213 -2.2509 2.00000 214 -2.2492 2.00000 215 -2.2193 2.00000 216 -2.1964 2.00000 217 -2.1662 2.00000 218 -2.0710 2.00000 219 -1.9985 2.00000 220 -1.9940 2.00000 221 -1.9563 2.00000 222 -1.9445 2.00000 223 -1.8723 2.00000 224 -1.7928 2.00000 225 -1.7657 2.00000 226 -1.7626 2.00000 227 -1.7592 2.00000 228 -1.7575 2.00000 229 -1.5790 2.00000 230 -1.5731 2.00000 231 -1.5572 2.00000 232 -1.5549 2.00000 233 -1.5325 2.00000 234 -1.5000 2.00000 235 -1.4381 2.00000 236 -1.4121 2.00000 237 -1.3777 2.00000 238 -1.3305 2.00000 239 -1.3006 2.00000 240 -1.2596 2.00000 241 -1.2389 2.00000 242 -1.2289 2.00000 243 -1.2281 2.00000 244 -1.2235 2.00000 245 -1.1841 2.00000 246 -1.1620 2.00000 247 -1.1172 2.00000 248 -1.0944 2.00000 249 -1.0938 2.00000 250 -1.0784 2.00000 251 -1.0391 2.00000 252 -1.0269 2.00000 253 -1.0217 2.00000 254 -0.9646 2.00000 255 -0.9549 2.00000 256 -0.9498 2.00000 257 -0.9497 2.00000 258 -0.9453 2.00000 259 -0.9083 2.00000 260 -0.9016 2.00000 261 -0.8792 2.00000 262 -0.8702 2.00000 263 -0.8504 2.00000 264 -0.8416 2.00000 265 -0.8307 2.00000 266 -0.8042 2.00000 267 -0.7704 2.00000 268 -0.7451 2.00000 269 -0.7345 2.00000 270 -0.7231 2.00000 271 -0.7117 2.00000 272 -0.6507 2.00000 273 -0.6351 2.00000 274 -0.6269 2.00000 275 -0.5598 2.00000 276 -0.5421 2.00000 277 -0.5215 2.00000 278 -0.4955 2.00000 279 -0.3778 2.00000 280 -0.3433 2.00000 281 5.1987 0.00000 282 5.4677 0.00000 283 6.2141 0.00000 284 6.2175 0.00000 285 6.3533 0.00000 286 6.3965 0.00000 287 6.5452 0.00000 288 6.7374 0.00000 289 6.7907 0.00000 290 6.8736 0.00000 291 7.0295 0.00000 292 7.0781 0.00000 293 7.1276 0.00000 294 7.1443 0.00000 295 7.2289 0.00000 296 7.2776 0.00000 297 7.3402 0.00000 298 7.3724 0.00000 299 7.4173 0.00000 300 7.5955 0.00000 301 7.6038 0.00000 302 7.6126 0.00000 303 7.7397 0.00000 304 7.7638 0.00000 305 7.7897 0.00000 306 7.8541 0.00000 307 7.8626 0.00000 308 7.9490 0.00000 309 7.9638 0.00000 310 8.0224 0.00000 311 8.0278 0.00000 312 8.0299 0.00000 313 8.0684 0.00000 314 8.0915 0.00000 315 8.1140 0.00000 316 8.1297 0.00000 317 8.2259 0.00000 318 8.2319 0.00000 319 8.2512 0.00000 320 8.2716 0.00000 321 8.3106 0.00000 322 8.3538 0.00000 323 8.3593 0.00000 324 8.3791 0.00000 325 8.5028 0.00000 326 8.5234 0.00000 327 8.5295 0.00000 328 8.5421 0.00000 329 8.5424 0.00000 330 8.5457 0.00000 331 8.6212 0.00000 332 8.7509 0.00000 333 8.7515 0.00000 334 8.7578 0.00000 335 8.7609 0.00000 336 8.7804 0.00000 337 8.7960 0.00000 338 8.8715 0.00000 339 8.8861 0.00000 340 8.9230 0.00000 341 8.9463 0.00000 342 8.9531 0.00000 343 8.9891 0.00000 344 9.0255 0.00000 345 9.0485 0.00000 346 9.0838 0.00000 347 9.1217 0.00000 348 9.1373 0.00000 349 9.1571 0.00000 350 9.1669 0.00000 351 9.2419 0.00000 352 9.2545 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0261 2.00000 2 -28.0261 2.00000 3 -27.6214 2.00000 4 -27.6214 2.00000 5 -27.5410 2.00000 6 -27.5410 2.00000 7 -27.5345 2.00000 8 -27.5345 2.00000 9 -23.5102 2.00000 10 -23.5023 2.00000 11 -23.4403 2.00000 12 -23.4353 2.00000 13 -23.1063 2.00000 14 -23.0999 2.00000 15 -23.0476 2.00000 16 -23.0440 2.00000 17 -20.0328 2.00000 18 -20.0123 2.00000 19 -19.9201 2.00000 20 -19.8925 2.00000 21 -19.8125 2.00000 22 -19.8054 2.00000 23 -19.7437 2.00000 24 -19.7436 2.00000 25 -19.6642 2.00000 26 -19.6488 2.00000 27 -19.6301 2.00000 28 -19.6283 2.00000 29 -19.5816 2.00000 30 -19.5780 2.00000 31 -19.5744 2.00000 32 -19.5506 2.00000 33 -19.5455 2.00000 34 -19.5063 2.00000 35 -19.5056 2.00000 36 -19.4749 2.00000 37 -19.3338 2.00000 38 -19.3159 2.00000 39 -19.2733 2.00000 40 -19.2645 2.00000 41 -19.2599 2.00000 42 -19.2520 2.00000 43 -19.2254 2.00000 44 -19.2223 2.00000 45 -19.2078 2.00000 46 -19.1798 2.00000 47 -19.1418 2.00000 48 -19.1305 2.00000 49 -19.1053 2.00000 50 -19.0900 2.00000 51 -18.9428 2.00000 52 -18.9025 2.00000 53 -18.8994 2.00000 54 -18.8903 2.00000 55 -18.8545 2.00000 56 -18.8345 2.00000 57 -18.8327 2.00000 58 -18.8305 2.00000 59 -18.7879 2.00000 60 -18.7731 2.00000 61 -18.7347 2.00000 62 -18.7175 2.00000 63 -13.4516 2.00000 64 -13.4511 2.00000 65 -12.8994 2.00000 66 -12.8993 2.00000 67 -12.8570 2.00000 68 -12.8562 2.00000 69 -12.7512 2.00000 70 -12.7510 2.00000 71 -11.5405 2.00000 72 -11.5401 2.00000 73 -11.5302 2.00000 74 -11.5294 2.00000 75 -11.5005 2.00000 76 -11.5002 2.00000 77 -11.1653 2.00000 78 -11.1652 2.00000 79 -11.1405 2.00000 80 -11.1402 2.00000 81 -11.1271 2.00000 82 -11.1268 2.00000 83 -11.1172 2.00000 84 -11.1163 2.00000 85 -11.0869 2.00000 86 -11.0869 2.00000 87 -11.0612 2.00000 88 -11.0611 2.00000 89 -11.0356 2.00000 90 -11.0353 2.00000 91 -11.0333 2.00000 92 -11.0331 2.00000 93 -11.0220 2.00000 94 -11.0218 2.00000 95 -9.5072 2.00000 96 -9.3184 2.00000 97 -9.2865 2.00000 98 -9.1119 2.00000 99 -9.0190 2.00000 100 -8.8382 2.00000 101 -8.8258 2.00000 102 -8.6690 2.00000 103 -8.0722 2.00000 104 -8.0167 2.00000 105 -7.8769 2.00000 106 -7.7352 2.00000 107 -7.7310 2.00000 108 -7.6866 2.00000 109 -7.6641 2.00000 110 -7.6354 2.00000 111 -7.5810 2.00000 112 -7.5758 2.00000 113 -7.5165 2.00000 114 -7.4562 2.00000 115 -7.4386 2.00000 116 -7.3824 2.00000 117 -7.3801 2.00000 118 -7.3629 2.00000 119 -7.3245 2.00000 120 -7.3053 2.00000 121 -7.2625 2.00000 122 -7.2164 2.00000 123 -7.1352 2.00000 124 -7.0775 2.00000 125 -7.0759 2.00000 126 -6.9252 2.00000 127 -6.9172 2.00000 128 -6.9043 2.00000 129 -6.7896 2.00000 130 -6.7404 2.00000 131 -6.6896 2.00000 132 -6.6731 2.00000 133 -6.6057 2.00000 134 -6.5852 2.00000 135 -6.5615 2.00000 136 -6.5334 2.00000 137 -6.4067 2.00000 138 -6.3079 2.00000 139 -6.3022 2.00000 140 -6.2654 2.00000 141 -6.2593 2.00000 142 -6.1521 2.00000 143 -6.1518 2.00000 144 -6.1075 2.00000 145 -5.9189 2.00000 146 -5.9053 2.00000 147 -5.7110 2.00000 148 -5.6936 2.00000 149 -5.3611 2.00000 150 -5.3266 2.00000 151 -5.1867 2.00000 152 -5.1770 2.00000 153 -4.9615 2.00000 154 -4.9571 2.00000 155 -4.8170 2.00000 156 -4.7958 2.00000 157 -4.7631 2.00000 158 -4.7444 2.00000 159 -4.6614 2.00000 160 -4.6295 2.00000 161 -4.6103 2.00000 162 -4.6017 2.00000 163 -4.4488 2.00000 164 -4.4381 2.00000 165 -4.3256 2.00000 166 -4.2936 2.00000 167 -4.2504 2.00000 168 -4.2076 2.00000 169 -3.8520 2.00000 170 -3.8453 2.00000 171 -3.8024 2.00000 172 -3.7045 2.00000 173 -3.6295 2.00000 174 -3.6243 2.00000 175 -3.5495 2.00000 176 -3.4859 2.00000 177 -3.3859 2.00000 178 -3.3767 2.00000 179 -3.3516 2.00000 180 -3.3245 2.00000 181 -3.2979 2.00000 182 -3.2704 2.00000 183 -3.2383 2.00000 184 -3.2351 2.00000 185 -3.2078 2.00000 186 -3.1785 2.00000 187 -3.1756 2.00000 188 -3.1402 2.00000 189 -3.1315 2.00000 190 -3.1248 2.00000 191 -3.0878 2.00000 192 -3.0548 2.00000 193 -3.0318 2.00000 194 -2.9927 2.00000 195 -2.9253 2.00000 196 -2.8981 2.00000 197 -2.8707 2.00000 198 -2.8658 2.00000 199 -2.7846 2.00000 200 -2.7804 2.00000 201 -2.7527 2.00000 202 -2.7502 2.00000 203 -2.6125 2.00000 204 -2.6109 2.00000 205 -2.5889 2.00000 206 -2.5701 2.00000 207 -2.5180 2.00000 208 -2.5078 2.00000 209 -2.3681 2.00000 210 -2.3419 2.00000 211 -2.3393 2.00000 212 -2.3311 2.00000 213 -2.2657 2.00000 214 -2.2581 2.00000 215 -2.2010 2.00000 216 -2.1972 2.00000 217 -2.1790 2.00000 218 -2.0877 2.00000 219 -2.0158 2.00000 220 -1.9848 2.00000 221 -1.9489 2.00000 222 -1.9369 2.00000 223 -1.8788 2.00000 224 -1.7860 2.00000 225 -1.7795 2.00000 226 -1.7757 2.00000 227 -1.7669 2.00000 228 -1.7511 2.00000 229 -1.5869 2.00000 230 -1.5674 2.00000 231 -1.5601 2.00000 232 -1.5503 2.00000 233 -1.5052 2.00000 234 -1.4946 2.00000 235 -1.4424 2.00000 236 -1.4080 2.00000 237 -1.3837 2.00000 238 -1.3393 2.00000 239 -1.2994 2.00000 240 -1.2531 2.00000 241 -1.2369 2.00000 242 -1.2313 2.00000 243 -1.2272 2.00000 244 -1.2245 2.00000 245 -1.1725 2.00000 246 -1.1659 2.00000 247 -1.1341 2.00000 248 -1.0985 2.00000 249 -1.0955 2.00000 250 -1.0686 2.00000 251 -1.0421 2.00000 252 -1.0344 2.00000 253 -1.0202 2.00000 254 -0.9770 2.00000 255 -0.9559 2.00000 256 -0.9505 2.00000 257 -0.9402 2.00000 258 -0.9316 2.00000 259 -0.9306 2.00000 260 -0.9098 2.00000 261 -0.8663 2.00000 262 -0.8588 2.00000 263 -0.8437 2.00000 264 -0.8308 2.00000 265 -0.8088 2.00000 266 -0.8013 2.00000 267 -0.7803 2.00000 268 -0.7374 2.00000 269 -0.7345 2.00000 270 -0.7218 2.00000 271 -0.7125 2.00000 272 -0.6582 2.00000 273 -0.6443 2.00000 274 -0.6352 2.00000 275 -0.5645 2.00000 276 -0.5598 2.00000 277 -0.5485 2.00000 278 -0.4354 2.00000 279 -0.3811 2.00000 280 -0.3655 2.00000 281 5.3751 0.00000 282 5.6904 0.00000 283 5.7767 0.00000 284 5.8718 0.00000 285 6.4119 0.00000 286 6.4600 0.00000 287 6.5830 0.00000 288 6.7086 0.00000 289 6.7634 0.00000 290 6.9041 0.00000 291 7.1107 0.00000 292 7.1211 0.00000 293 7.1254 0.00000 294 7.2467 0.00000 295 7.2575 0.00000 296 7.3888 0.00000 297 7.3897 0.00000 298 7.4682 0.00000 299 7.4903 0.00000 300 7.5311 0.00000 301 7.5814 0.00000 302 7.6569 0.00000 303 7.6799 0.00000 304 7.7904 0.00000 305 7.8335 0.00000 306 7.8431 0.00000 307 7.8653 0.00000 308 7.8968 0.00000 309 7.9208 0.00000 310 7.9494 0.00000 311 7.9963 0.00000 312 8.0042 0.00000 313 8.0620 0.00000 314 8.1054 0.00000 315 8.1113 0.00000 316 8.1364 0.00000 317 8.1753 0.00000 318 8.1891 0.00000 319 8.2433 0.00000 320 8.2720 0.00000 321 8.3655 0.00000 322 8.3743 0.00000 323 8.3868 0.00000 324 8.3971 0.00000 325 8.4458 0.00000 326 8.4599 0.00000 327 8.5079 0.00000 328 8.5091 0.00000 329 8.5623 0.00000 330 8.5762 0.00000 331 8.6180 0.00000 332 8.6506 0.00000 333 8.6803 0.00000 334 8.7166 0.00000 335 8.7574 0.00000 336 8.7679 0.00000 337 8.8142 0.00000 338 8.8400 0.00000 339 8.8548 0.00000 340 8.9504 0.00000 341 8.9534 0.00000 342 9.0081 0.00000 343 9.0160 0.00000 344 9.0357 0.00000 345 9.0823 0.00000 346 9.1026 0.00000 347 9.1524 0.00000 348 9.1536 0.00000 349 9.1640 0.00000 350 9.1778 0.00000 351 9.2141 0.00000 352 9.2927 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0261 2.00000 2 -28.0261 2.00000 3 -27.6214 2.00000 4 -27.6213 2.00000 5 -27.5410 2.00000 6 -27.5410 2.00000 7 -27.5345 2.00000 8 -27.5344 2.00000 9 -23.5095 2.00000 10 -23.5030 2.00000 11 -23.4411 2.00000 12 -23.4345 2.00000 13 -23.1068 2.00000 14 -23.0993 2.00000 15 -23.0471 2.00000 16 -23.0446 2.00000 17 -20.0339 2.00000 18 -20.0109 2.00000 19 -19.9207 2.00000 20 -19.8915 2.00000 21 -19.8116 2.00000 22 -19.8059 2.00000 23 -19.7455 2.00000 24 -19.7431 2.00000 25 -19.6628 2.00000 26 -19.6500 2.00000 27 -19.6296 2.00000 28 -19.6292 2.00000 29 -19.5799 2.00000 30 -19.5789 2.00000 31 -19.5766 2.00000 32 -19.5474 2.00000 33 -19.5466 2.00000 34 -19.5076 2.00000 35 -19.5058 2.00000 36 -19.4742 2.00000 37 -19.3296 2.00000 38 -19.3184 2.00000 39 -19.2792 2.00000 40 -19.2626 2.00000 41 -19.2565 2.00000 42 -19.2530 2.00000 43 -19.2255 2.00000 44 -19.2247 2.00000 45 -19.2034 2.00000 46 -19.1834 2.00000 47 -19.1455 2.00000 48 -19.1218 2.00000 49 -19.1022 2.00000 50 -19.0959 2.00000 51 -18.9421 2.00000 52 -18.9024 2.00000 53 -18.9004 2.00000 54 -18.8909 2.00000 55 -18.8550 2.00000 56 -18.8337 2.00000 57 -18.8329 2.00000 58 -18.8301 2.00000 59 -18.7875 2.00000 60 -18.7733 2.00000 61 -18.7350 2.00000 62 -18.7174 2.00000 63 -13.4521 2.00000 64 -13.4507 2.00000 65 -12.9017 2.00000 66 -12.8969 2.00000 67 -12.8582 2.00000 68 -12.8548 2.00000 69 -12.7533 2.00000 70 -12.7489 2.00000 71 -11.5406 2.00000 72 -11.5402 2.00000 73 -11.5315 2.00000 74 -11.5281 2.00000 75 -11.5005 2.00000 76 -11.5002 2.00000 77 -11.1678 2.00000 78 -11.1618 2.00000 79 -11.1397 2.00000 80 -11.1389 2.00000 81 -11.1325 2.00000 82 -11.1280 2.00000 83 -11.1148 2.00000 84 -11.1147 2.00000 85 -11.0877 2.00000 86 -11.0875 2.00000 87 -11.0640 2.00000 88 -11.0582 2.00000 89 -11.0370 2.00000 90 -11.0349 2.00000 91 -11.0339 2.00000 92 -11.0313 2.00000 93 -11.0232 2.00000 94 -11.0205 2.00000 95 -9.5067 2.00000 96 -9.3179 2.00000 97 -9.2845 2.00000 98 -9.1156 2.00000 99 -9.0119 2.00000 100 -8.8390 2.00000 101 -8.8354 2.00000 102 -8.6644 2.00000 103 -8.0774 2.00000 104 -8.0076 2.00000 105 -7.8758 2.00000 106 -7.7618 2.00000 107 -7.7219 2.00000 108 -7.6814 2.00000 109 -7.6556 2.00000 110 -7.6374 2.00000 111 -7.6214 2.00000 112 -7.5079 2.00000 113 -7.5074 2.00000 114 -7.4733 2.00000 115 -7.4381 2.00000 116 -7.4193 2.00000 117 -7.3743 2.00000 118 -7.3357 2.00000 119 -7.3258 2.00000 120 -7.3196 2.00000 121 -7.2611 2.00000 122 -7.1965 2.00000 123 -7.1597 2.00000 124 -7.1083 2.00000 125 -7.0305 2.00000 126 -6.9171 2.00000 127 -6.9133 2.00000 128 -6.9102 2.00000 129 -6.8108 2.00000 130 -6.7533 2.00000 131 -6.6553 2.00000 132 -6.6471 2.00000 133 -6.6470 2.00000 134 -6.6425 2.00000 135 -6.5358 2.00000 136 -6.5109 2.00000 137 -6.3953 2.00000 138 -6.3094 2.00000 139 -6.3007 2.00000 140 -6.2622 2.00000 141 -6.2606 2.00000 142 -6.1793 2.00000 143 -6.1311 2.00000 144 -6.1064 2.00000 145 -5.9353 2.00000 146 -5.8837 2.00000 147 -5.7141 2.00000 148 -5.7007 2.00000 149 -5.3735 2.00000 150 -5.2715 2.00000 151 -5.2234 2.00000 152 -5.1728 2.00000 153 -4.9861 2.00000 154 -4.9496 2.00000 155 -4.8422 2.00000 156 -4.7828 2.00000 157 -4.7711 2.00000 158 -4.6747 2.00000 159 -4.6741 2.00000 160 -4.6400 2.00000 161 -4.6182 2.00000 162 -4.5927 2.00000 163 -4.4955 2.00000 164 -4.4194 2.00000 165 -4.3191 2.00000 166 -4.3021 2.00000 167 -4.2466 2.00000 168 -4.2118 2.00000 169 -3.8532 2.00000 170 -3.8397 2.00000 171 -3.8122 2.00000 172 -3.7000 2.00000 173 -3.6398 2.00000 174 -3.6238 2.00000 175 -3.5100 2.00000 176 -3.4794 2.00000 177 -3.4043 2.00000 178 -3.3718 2.00000 179 -3.3543 2.00000 180 -3.3146 2.00000 181 -3.2985 2.00000 182 -3.2818 2.00000 183 -3.2606 2.00000 184 -3.2207 2.00000 185 -3.1931 2.00000 186 -3.1910 2.00000 187 -3.1476 2.00000 188 -3.1434 2.00000 189 -3.1201 2.00000 190 -3.1047 2.00000 191 -3.1024 2.00000 192 -3.0775 2.00000 193 -3.0232 2.00000 194 -3.0206 2.00000 195 -2.9387 2.00000 196 -2.9283 2.00000 197 -2.8617 2.00000 198 -2.8307 2.00000 199 -2.7802 2.00000 200 -2.7583 2.00000 201 -2.7524 2.00000 202 -2.7515 2.00000 203 -2.6213 2.00000 204 -2.6077 2.00000 205 -2.5950 2.00000 206 -2.5610 2.00000 207 -2.5123 2.00000 208 -2.4985 2.00000 209 -2.4068 2.00000 210 -2.3407 2.00000 211 -2.3340 2.00000 212 -2.3145 2.00000 213 -2.2798 2.00000 214 -2.2485 2.00000 215 -2.2162 2.00000 216 -2.1822 2.00000 217 -2.1670 2.00000 218 -2.1028 2.00000 219 -1.9953 2.00000 220 -1.9829 2.00000 221 -1.9722 2.00000 222 -1.9442 2.00000 223 -1.8821 2.00000 224 -1.8101 2.00000 225 -1.7765 2.00000 226 -1.7661 2.00000 227 -1.7658 2.00000 228 -1.7606 2.00000 229 -1.5800 2.00000 230 -1.5607 2.00000 231 -1.5595 2.00000 232 -1.5549 2.00000 233 -1.4947 2.00000 234 -1.4890 2.00000 235 -1.4338 2.00000 236 -1.4062 2.00000 237 -1.3847 2.00000 238 -1.3244 2.00000 239 -1.2900 2.00000 240 -1.2817 2.00000 241 -1.2615 2.00000 242 -1.2593 2.00000 243 -1.2341 2.00000 244 -1.2084 2.00000 245 -1.1869 2.00000 246 -1.1793 2.00000 247 -1.1292 2.00000 248 -1.1118 2.00000 249 -1.0866 2.00000 250 -1.0481 2.00000 251 -1.0414 2.00000 252 -1.0157 2.00000 253 -1.0053 2.00000 254 -0.9567 2.00000 255 -0.9557 2.00000 256 -0.9538 2.00000 257 -0.9300 2.00000 258 -0.9112 2.00000 259 -0.9036 2.00000 260 -0.9002 2.00000 261 -0.8909 2.00000 262 -0.8888 2.00000 263 -0.8830 2.00000 264 -0.8401 2.00000 265 -0.8190 2.00000 266 -0.7807 2.00000 267 -0.7757 2.00000 268 -0.7397 2.00000 269 -0.7171 2.00000 270 -0.7054 2.00000 271 -0.6964 2.00000 272 -0.6888 2.00000 273 -0.6444 2.00000 274 -0.6349 2.00000 275 -0.5742 2.00000 276 -0.5666 2.00000 277 -0.5414 2.00000 278 -0.4639 2.00000 279 -0.3696 2.00000 280 -0.3507 2.00000 281 5.4630 0.00000 282 5.7182 0.00000 283 5.9362 0.00000 284 5.9515 0.00000 285 6.0587 0.00000 286 6.2182 0.00000 287 6.3260 0.00000 288 6.7431 0.00000 289 6.9946 0.00000 290 7.0001 0.00000 291 7.1439 0.00000 292 7.1950 0.00000 293 7.2173 0.00000 294 7.2533 0.00000 295 7.3339 0.00000 296 7.3842 0.00000 297 7.4017 0.00000 298 7.4434 0.00000 299 7.4558 0.00000 300 7.5616 0.00000 301 7.6412 0.00000 302 7.6472 0.00000 303 7.7378 0.00000 304 7.7460 0.00000 305 7.7872 0.00000 306 7.8336 0.00000 307 7.8518 0.00000 308 7.8828 0.00000 309 7.9483 0.00000 310 7.9499 0.00000 311 7.9945 0.00000 312 8.0411 0.00000 313 8.0725 0.00000 314 8.0833 0.00000 315 8.1357 0.00000 316 8.1559 0.00000 317 8.1846 0.00000 318 8.1944 0.00000 319 8.2184 0.00000 320 8.2211 0.00000 321 8.2923 0.00000 322 8.3205 0.00000 323 8.3497 0.00000 324 8.3609 0.00000 325 8.4303 0.00000 326 8.4404 0.00000 327 8.4628 0.00000 328 8.5445 0.00000 329 8.5562 0.00000 330 8.6490 0.00000 331 8.6521 0.00000 332 8.7083 0.00000 333 8.7341 0.00000 334 8.7412 0.00000 335 8.7695 0.00000 336 8.7756 0.00000 337 8.7978 0.00000 338 8.8614 0.00000 339 8.8815 0.00000 340 8.8892 0.00000 341 8.9292 0.00000 342 8.9331 0.00000 343 8.9812 0.00000 344 9.0202 0.00000 345 9.0494 0.00000 346 9.0803 0.00000 347 9.1773 0.00000 348 9.1902 0.00000 349 9.2051 0.00000 350 9.2126 0.00000 351 9.2412 0.00000 352 9.2901 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.143 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.143 -2.155 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.736 0.000 -0.000 -16.490 0.000 -0.000 -0.001 -0.001 0.000 -16.739 0.001 0.000 -16.492 0.001 -0.001 -0.001 -0.000 0.001 -16.738 -0.000 0.001 -16.492 -0.000 -0.000 -16.490 0.000 -0.000 -16.241 0.000 -0.000 -0.001 -0.001 0.000 -16.492 0.001 0.000 -16.243 0.001 -0.001 -0.001 -0.000 0.001 -16.492 -0.000 0.001 -16.242 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.024 0.000 0.019 0.024 0.000 0.000 0.000 -0.001 0.000 -0.006 0.222 0.000 0.090 0.018 0.000 -0.078 -0.004 0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 3.371 0.000 0.000 -1.344 0.000 0.000 0.034 0.010 0.000 0.000 0.000 -0.018 0.090 0.000 3.259 -0.005 0.000 -1.260 0.012 0.000 0.000 0.034 -0.015 -0.007 -0.024 0.018 0.000 -0.005 3.291 0.000 0.012 -1.283 0.000 0.000 -0.019 -0.009 -0.008 0.000 0.000 -1.344 0.000 0.000 1.329 0.000 0.000 -0.027 -0.009 0.000 0.000 0.000 0.019 -0.078 0.000 -1.260 0.012 0.000 1.271 -0.019 0.000 0.000 -0.028 0.015 0.006 0.024 -0.004 0.000 0.012 -1.283 0.000 -0.019 1.286 0.000 0.000 0.015 0.009 0.009 0.000 0.000 0.034 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.010 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.001 0.000 0.034 -0.019 0.000 -0.028 0.015 0.000 0.000 0.006 0.002 -0.002 -0.001 -0.001 0.000 -0.015 -0.009 0.000 0.015 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.007 -0.008 0.000 0.006 0.009 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2992749 Edisp (eV): -12.66395 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1158.90010 1158.90010 1158.90010 Ewald -5340.65366 -8303.99058 -7344.98677 -0.00000 0.00000 423.93021 Hartree 5896.23015 3871.35524 4319.26074 -0.00001 0.00009 279.25484 E(xc) -2509.67145 -2514.15207 -2511.33915 0.00014 0.00002 1.24765 Local -8842.24466 -4057.10952 -5277.33778 0.00181 -0.00009 -676.02258 n-local -688.32857 -696.39773 -688.96377 -0.01475 -0.00053 -1.48363 augment 157.22920 169.92691 156.82265 -0.00221 0.00008 -1.01899 Kinetic 10182.50480 10386.19732 10201.10793 0.06241 0.00049 -25.68187 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.76512 -14.73365 -13.46863 -0.00000 0.00000 0.26527 ------------------------------------------------------------------------------------- Total 0.20078 -0.00398 -0.00468 0.00000 0.00000 0.49088 in kB 0.21590 -0.00428 -0.00503 0.00000 0.00000 0.52785 external pressure = 0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1489.98 direct lattice vectors reciprocal lattice vectors 19.716726458 0.000000000 -0.113947191 0.050745254 -0.062442759 0.004653864 9.858363229 8.007333534 -0.056973595 0.000000000 0.124885518 0.000000000 -0.865974058 0.000000000 9.442492714 0.000612368 0.000000000 0.105960399 length of vectors 19.717055718 12.700707141 9.482118947 0.080596758 0.124885518 0.105962168 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.128E+03 0.995E-05 0.524E+02 0.128E+03 0.513E-11 -.529E+02 0.562E+00 0.271E-19 0.520E+00 0.383E-02 -.146E-06 -.122E-02 0.128E+03 -.995E-05 -.524E+02 -.128E+03 0.237E-11 0.529E+02 -.562E+00 -.271E-19 -.520E+00 -.383E-02 0.146E-06 0.122E-02 -.132E+03 -.501E-05 0.544E+02 0.131E+03 0.555E-11 -.548E+02 0.832E+00 0.000E+00 0.381E+00 -.605E-02 -.346E-07 -.277E-02 0.132E+03 0.501E-05 -.544E+02 -.131E+03 0.138E-11 0.548E+02 -.832E+00 0.000E+00 -.381E+00 0.605E-02 0.346E-07 0.277E-02 -.340E+02 -.767E+02 -.653E+02 0.335E+02 0.760E+02 0.659E+02 0.458E+00 0.619E+00 -.491E+00 0.874E-03 -.134E-02 0.496E-02 0.340E+02 -.767E+02 0.653E+02 -.335E+02 0.760E+02 -.659E+02 -.458E+00 0.619E+00 0.491E+00 -.874E-03 -.134E-02 -.496E-02 0.340E+02 0.767E+02 0.653E+02 -.335E+02 -.760E+02 -.659E+02 -.458E+00 -.619E+00 0.491E+00 -.874E-03 0.134E-02 -.496E-02 -.340E+02 0.767E+02 -.653E+02 0.335E+02 -.760E+02 0.659E+02 0.458E+00 -.619E+00 -.491E+00 0.874E-03 0.134E-02 0.496E-02 -.701E-12 -.915E-14 -.208E-11 -.181E-12 -.161E-11 0.210E-12 0.505E-28 0.000E+00 0.000E+00 0.243E-13 0.109E-12 -.187E-12 0.176E-13 0.944E-13 0.514E-13 -.523E-12 -.209E-11 -.393E-12 0.252E-27 0.000E+00 -.202E-27 -.125E-12 -.105E-11 0.190E-13 -.673E-13 -.255E-13 -.158E-13 0.414E-12 0.648E-12 0.461E-12 0.000E+00 0.000E+00 0.202E-27 0.260E-13 -.164E-12 0.241E-12 -.413E-12 -.349E-12 0.189E-11 -.172E-11 -.232E-11 0.225E-12 0.000E+00 0.000E+00 0.000E+00 -.212E-12 -.497E-12 -.299E-12 -.205E+01 0.235E+01 0.565E+01 0.199E+01 -.224E+01 -.620E+01 0.756E-01 -.929E-01 0.483E+00 0.714E-04 -.125E-02 -.182E-02 0.205E+01 0.235E+01 -.565E+01 -.199E+01 -.224E+01 0.620E+01 -.756E-01 -.929E-01 -.483E+00 -.714E-04 -.125E-02 0.182E-02 0.205E+01 -.235E+01 -.565E+01 -.199E+01 0.224E+01 0.620E+01 -.756E-01 0.929E-01 -.483E+00 -.714E-04 0.125E-02 0.182E-02 -.205E+01 -.235E+01 0.565E+01 0.199E+01 0.224E+01 -.620E+01 0.756E-01 0.929E-01 0.483E+00 0.714E-04 0.125E-02 -.182E-02 -.594E+02 0.127E-01 -.231E+01 0.584E+02 -.153E+01 0.329E+01 0.109E+01 0.158E+01 -.103E+01 0.551E-03 -.227E-02 0.162E-03 0.594E+02 0.127E-01 0.231E+01 -.584E+02 -.153E+01 -.329E+01 -.109E+01 0.158E+01 0.103E+01 -.551E-03 -.227E-02 -.162E-03 0.594E+02 -.127E-01 0.231E+01 -.584E+02 0.153E+01 -.329E+01 -.109E+01 -.158E+01 0.103E+01 -.551E-03 0.227E-02 -.162E-03 -.594E+02 -.127E-01 -.231E+01 0.584E+02 0.153E+01 0.329E+01 0.109E+01 -.158E+01 -.103E+01 0.551E-03 0.227E-02 0.162E-03 0.421E+02 0.325E+01 0.102E+02 -.446E+02 -.250E+01 -.974E+01 0.238E+01 -.696E+00 -.444E+00 0.305E-02 -.236E-02 0.938E-04 -.421E+02 0.325E+01 -.102E+02 0.446E+02 -.250E+01 0.974E+01 -.238E+01 -.696E+00 0.444E+00 -.305E-02 -.236E-02 -.939E-04 -.421E+02 -.325E+01 -.102E+02 0.446E+02 0.250E+01 0.974E+01 -.238E+01 0.696E+00 0.444E+00 -.305E-02 0.236E-02 -.938E-04 0.421E+02 -.325E+01 0.102E+02 -.446E+02 0.250E+01 -.974E+01 0.238E+01 0.696E+00 -.444E+00 0.305E-02 0.236E-02 0.939E-04 0.197E+02 -.461E-05 -.558E+02 -.202E+02 0.935E-12 0.561E+02 0.440E+00 0.000E+00 -.260E+00 -.291E-02 0.104E-07 -.644E-02 -.197E+02 0.461E-05 0.558E+02 0.202E+02 0.748E-12 -.561E+02 -.440E+00 0.000E+00 0.260E+00 0.291E-02 -.104E-07 0.644E-02 0.296E+02 -.503E-05 0.781E+02 -.302E+02 0.852E-11 -.786E+02 0.501E+00 0.000E+00 0.641E+00 -.159E-02 -.155E-06 -.112E-02 -.296E+02 0.503E-05 -.781E+02 0.302E+02 -.780E-11 0.786E+02 -.501E+00 0.000E+00 -.641E+00 0.159E-02 0.155E-06 0.112E-02 0.209E+02 -.807E+02 0.307E+02 -.211E+02 0.809E+02 -.311E+02 0.221E+00 -.134E+00 0.337E+00 0.584E-03 -.848E-03 -.233E-02 -.209E+02 -.807E+02 -.307E+02 0.211E+02 0.809E+02 0.311E+02 -.221E+00 -.134E+00 -.337E+00 -.584E-03 -.848E-03 0.233E-02 -.209E+02 0.807E+02 -.307E+02 0.211E+02 -.809E+02 0.311E+02 -.221E+00 0.134E+00 -.337E+00 -.584E-03 0.848E-03 0.233E-02 0.209E+02 0.807E+02 0.307E+02 -.211E+02 -.809E+02 -.311E+02 0.221E+00 0.134E+00 0.337E+00 0.584E-03 0.848E-03 -.233E-02 0.297E+02 -.213E+03 0.977E+02 -.396E+02 0.248E+03 -.118E+03 0.991E+01 -.353E+02 0.198E+02 -.216E-02 -.161E-02 0.214E-02 -.297E+02 -.213E+03 -.977E+02 0.396E+02 0.248E+03 0.118E+03 -.991E+01 -.353E+02 -.198E+02 0.216E-02 -.161E-02 -.214E-02 -.297E+02 0.213E+03 -.977E+02 0.396E+02 -.248E+03 0.118E+03 -.991E+01 0.353E+02 -.198E+02 0.216E-02 0.161E-02 -.214E-02 0.297E+02 0.213E+03 0.977E+02 -.396E+02 -.248E+03 -.118E+03 0.991E+01 0.353E+02 0.198E+02 -.216E-02 0.161E-02 0.214E-02 0.211E+01 0.223E+03 0.117E+03 -.111E+02 -.258E+03 -.139E+03 0.907E+01 0.354E+02 0.222E+02 0.378E-02 -.144E-02 -.263E-02 -.211E+01 0.223E+03 -.117E+03 0.111E+02 -.258E+03 0.139E+03 -.907E+01 0.354E+02 -.222E+02 -.378E-02 -.144E-02 0.263E-02 -.211E+01 -.223E+03 -.117E+03 0.111E+02 0.258E+03 0.139E+03 -.907E+01 -.354E+02 -.222E+02 -.378E-02 0.144E-02 0.263E-02 0.211E+01 -.223E+03 0.117E+03 -.111E+02 0.258E+03 -.139E+03 0.907E+01 -.354E+02 0.222E+02 0.378E-02 0.144E-02 -.263E-02 0.329E+02 0.157E+01 -.239E+03 -.472E+02 -.227E+01 0.281E+03 0.144E+02 0.664E+00 -.418E+02 -.322E-03 -.348E-02 0.262E-02 -.329E+02 0.157E+01 0.239E+03 0.472E+02 -.227E+01 -.281E+03 -.144E+02 0.664E+00 0.418E+02 0.322E-03 -.348E-02 -.262E-02 -.329E+02 -.157E+01 0.239E+03 0.472E+02 0.227E+01 -.281E+03 -.144E+02 -.664E+00 0.418E+02 0.322E-03 0.348E-02 -.262E-02 0.329E+02 -.157E+01 -.239E+03 -.472E+02 0.227E+01 0.281E+03 0.144E+02 -.664E+00 -.418E+02 -.322E-03 0.348E-02 0.262E-02 -.143E+02 -.202E+03 0.107E+03 0.599E+01 0.236E+03 -.124E+03 0.835E+01 -.339E+02 0.177E+02 -.983E-04 0.655E-03 -.215E-02 0.143E+02 -.202E+03 -.107E+03 -.599E+01 0.236E+03 0.124E+03 -.835E+01 -.339E+02 -.177E+02 0.983E-04 0.656E-03 0.215E-02 0.143E+02 0.202E+03 -.107E+03 -.599E+01 -.236E+03 0.124E+03 -.835E+01 0.339E+02 -.177E+02 0.983E-04 -.655E-03 0.215E-02 -.143E+02 0.202E+03 0.107E+03 0.599E+01 -.236E+03 -.124E+03 0.835E+01 0.339E+02 0.177E+02 -.983E-04 -.656E-03 -.215E-02 0.201E+02 0.198E+03 0.109E+03 -.310E+02 -.232E+03 -.127E+03 0.108E+02 0.334E+02 0.181E+02 -.488E-02 -.324E-02 -.289E-02 -.201E+02 0.198E+03 -.109E+03 0.310E+02 -.232E+03 0.127E+03 -.108E+02 0.334E+02 -.181E+02 0.488E-02 -.324E-02 0.289E-02 -.201E+02 -.198E+03 -.109E+03 0.310E+02 0.232E+03 0.127E+03 -.108E+02 -.334E+02 -.181E+02 0.488E-02 0.324E-02 0.289E-02 0.201E+02 -.198E+03 0.109E+03 -.310E+02 0.232E+03 -.127E+03 0.108E+02 -.334E+02 0.181E+02 -.488E-02 0.324E-02 -.289E-02 0.336E+02 -.121E+01 -.216E+03 -.458E+02 0.250E+01 0.255E+03 0.121E+02 -.124E+01 -.385E+02 -.372E-02 -.441E-02 -.573E-02 -.336E+02 -.121E+01 0.216E+03 0.458E+02 0.250E+01 -.255E+03 -.121E+02 -.124E+01 0.385E+02 0.372E-02 -.441E-02 0.573E-02 -.336E+02 0.121E+01 0.216E+03 0.458E+02 -.250E+01 -.255E+03 -.121E+02 0.124E+01 0.385E+02 0.372E-02 0.441E-02 0.573E-02 0.336E+02 0.121E+01 -.216E+03 -.458E+02 -.250E+01 0.255E+03 0.121E+02 0.124E+01 -.385E+02 -.372E-02 0.441E-02 -.573E-02 -.247E+03 -.490E+02 -.968E+01 0.287E+03 0.556E+02 0.134E+02 -.405E+02 -.663E+01 -.373E+01 0.188E-02 -.206E-02 -.330E-03 0.247E+03 -.490E+02 0.968E+01 -.287E+03 0.556E+02 -.134E+02 0.405E+02 -.663E+01 0.373E+01 -.188E-02 -.206E-02 0.330E-03 0.247E+03 0.490E+02 0.968E+01 -.287E+03 -.556E+02 -.134E+02 0.405E+02 0.663E+01 0.373E+01 -.188E-02 0.206E-02 0.330E-03 -.247E+03 0.490E+02 -.968E+01 0.287E+03 -.556E+02 0.134E+02 -.405E+02 0.663E+01 -.373E+01 0.188E-02 0.206E-02 -.330E-03 -.270E+03 0.180E+02 0.166E+00 0.317E+03 -.190E+02 0.480E+00 -.470E+02 0.981E+00 -.643E+00 -.242E-03 -.249E-02 -.145E-02 0.270E+03 0.180E+02 -.166E+00 -.317E+03 -.190E+02 -.480E+00 0.470E+02 0.981E+00 0.643E+00 0.242E-03 -.249E-02 0.145E-02 0.270E+03 -.180E+02 -.166E+00 -.317E+03 0.190E+02 -.480E+00 0.470E+02 -.981E+00 0.643E+00 0.242E-03 0.249E-02 0.145E-02 -.270E+03 -.180E+02 0.166E+00 0.317E+03 0.190E+02 0.480E+00 -.470E+02 -.981E+00 -.643E+00 -.242E-03 0.249E-02 -.145E-02 -.224E+01 0.121E-04 -.115E+03 -.114E+02 -.335E-11 0.816E+02 0.137E+02 0.000E+00 0.332E+02 0.622E-02 -.189E-06 -.861E-02 0.224E+01 -.121E-04 0.115E+03 0.114E+02 -.724E-11 -.816E+02 -.137E+02 0.000E+00 -.332E+02 -.622E-02 0.189E-06 0.861E-02 0.188E+01 0.472E-05 -.111E+03 -.668E+01 -.292E-11 0.780E+02 0.483E+01 0.271E-19 0.326E+02 -.204E-02 -.700E-07 0.282E-02 -.188E+01 -.472E-05 0.111E+03 0.668E+01 -.677E-12 -.780E+02 -.483E+01 -.271E-19 -.326E+02 0.204E-02 0.700E-07 -.282E-02 0.229E+02 0.539E+02 0.879E+00 -.279E+02 -.218E+02 -.111E+02 0.490E+01 -.321E+02 0.102E+02 -.406E-02 -.132E-02 0.934E-03 -.229E+02 0.539E+02 -.879E+00 0.279E+02 -.218E+02 0.111E+02 -.490E+01 -.321E+02 -.102E+02 0.406E-02 -.132E-02 -.934E-03 -.229E+02 -.539E+02 -.879E+00 0.279E+02 0.218E+02 0.111E+02 -.490E+01 0.321E+02 -.102E+02 0.406E-02 0.132E-02 -.934E-03 0.229E+02 -.539E+02 0.879E+00 -.279E+02 0.218E+02 -.111E+02 0.490E+01 0.321E+02 0.102E+02 -.406E-02 0.132E-02 0.934E-03 0.181E+02 -.105E+03 0.153E+03 -.532E+02 0.982E+02 -.172E+03 0.352E+02 0.661E+01 0.188E+02 0.484E-03 -.400E-02 -.554E-02 -.181E+02 -.105E+03 -.153E+03 0.532E+02 0.982E+02 0.172E+03 -.352E+02 0.661E+01 -.188E+02 -.484E-03 -.400E-02 0.554E-02 -.181E+02 0.105E+03 -.153E+03 0.532E+02 -.982E+02 0.172E+03 -.352E+02 -.661E+01 -.188E+02 -.484E-03 0.400E-02 0.554E-02 0.181E+02 0.105E+03 0.153E+03 -.532E+02 -.982E+02 -.172E+03 0.352E+02 -.661E+01 0.188E+02 0.484E-03 0.400E-02 -.554E-02 0.245E+02 0.127E+03 0.638E+02 -.617E+02 -.118E+03 -.586E+02 0.373E+02 -.930E+01 -.519E+01 -.431E-02 -.113E-01 0.177E-01 -.245E+02 0.127E+03 -.638E+02 0.617E+02 -.118E+03 0.586E+02 -.373E+02 -.930E+01 0.519E+01 0.431E-02 -.113E-01 -.177E-01 -.245E+02 -.127E+03 -.638E+02 0.617E+02 0.118E+03 0.586E+02 -.373E+02 0.930E+01 0.519E+01 0.431E-02 0.113E-01 -.177E-01 0.245E+02 -.127E+03 0.638E+02 -.617E+02 0.118E+03 -.586E+02 0.373E+02 0.930E+01 -.519E+01 -.431E-02 0.113E-01 0.177E-01 -.176E+02 0.352E+02 -.284E+02 0.385E+02 -.132E+02 0.410E+02 -.210E+02 -.221E+02 -.126E+02 -.888E-03 -.330E-02 -.326E-02 0.176E+02 0.352E+02 0.284E+02 -.385E+02 -.132E+02 -.410E+02 0.210E+02 -.221E+02 0.126E+02 0.888E-03 -.330E-02 0.326E-02 0.176E+02 -.352E+02 0.284E+02 -.385E+02 0.132E+02 -.410E+02 0.210E+02 0.221E+02 0.126E+02 0.888E-03 0.330E-02 0.326E-02 -.176E+02 -.352E+02 -.284E+02 0.385E+02 0.132E+02 0.410E+02 -.210E+02 0.221E+02 -.126E+02 -.888E-03 0.330E-02 -.326E-02 0.306E+02 0.409E-05 -.520E+02 -.588E+02 -.102E-11 0.293E+02 0.282E+02 0.000E+00 0.227E+02 -.556E-02 -.205E-07 0.151E-01 -.306E+02 -.409E-05 0.520E+02 0.588E+02 0.215E-11 -.293E+02 -.282E+02 0.000E+00 -.227E+02 0.556E-02 0.205E-07 -.151E-01 -.711E+02 -.704E-06 -.370E+02 0.788E+02 -.476E-12 0.386E+02 -.780E+01 0.000E+00 -.153E+01 -.790E-03 0.641E-08 -.107E-02 0.711E+02 0.704E-06 0.370E+02 -.788E+02 -.474E-12 -.386E+02 0.780E+01 0.000E+00 0.153E+01 0.790E-03 -.641E-08 0.107E-02 0.331E+02 0.153E-05 -.904E+02 -.372E+02 -.359E-12 0.978E+02 0.411E+01 0.339E-20 -.740E+01 -.546E-04 -.171E-07 -.761E-03 -.331E+02 -.153E-05 0.904E+02 0.372E+02 -.176E-11 -.978E+02 -.411E+01 -.339E-20 0.740E+01 0.546E-04 0.171E-07 0.761E-03 -.530E+02 0.454E-05 -.378E+02 0.598E+02 -.235E-12 0.404E+02 -.678E+01 0.000E+00 -.264E+01 0.235E-04 -.990E-08 0.817E-03 0.530E+02 -.454E-05 0.378E+02 -.598E+02 0.349E-13 -.404E+02 0.678E+01 0.000E+00 0.264E+01 -.235E-04 0.990E-08 -.817E-03 0.470E+02 0.102E-05 -.902E+02 -.521E+02 -.315E-12 0.970E+02 0.508E+01 0.000E+00 -.673E+01 -.245E-03 -.814E-08 0.800E-03 -.470E+02 -.102E-05 0.902E+02 0.521E+02 0.106E-12 -.970E+02 -.508E+01 0.000E+00 0.673E+01 0.245E-03 0.814E-08 -.800E-03 -.366E+02 0.275E+02 -.480E+02 0.411E+02 -.295E+02 0.532E+02 -.445E+01 0.194E+01 -.512E+01 -.179E-03 -.174E-03 0.703E-03 0.366E+02 0.275E+02 0.480E+02 -.411E+02 -.295E+02 -.532E+02 0.445E+01 0.194E+01 0.512E+01 0.179E-03 -.174E-03 -.703E-03 0.366E+02 -.275E+02 0.480E+02 -.411E+02 0.295E+02 -.532E+02 0.445E+01 -.194E+01 0.512E+01 0.179E-03 0.174E-03 -.703E-03 -.366E+02 -.275E+02 -.480E+02 0.411E+02 0.295E+02 0.532E+02 -.445E+01 -.194E+01 -.512E+01 -.179E-03 0.174E-03 0.703E-03 0.408E+02 0.657E+02 0.189E+02 -.450E+02 -.718E+02 -.207E+02 0.422E+01 0.611E+01 0.176E+01 -.339E-03 -.295E-03 0.303E-03 -.408E+02 0.657E+02 -.189E+02 0.450E+02 -.718E+02 0.207E+02 -.422E+01 0.611E+01 -.176E+01 0.339E-03 -.295E-03 -.303E-03 -.408E+02 -.657E+02 -.189E+02 0.450E+02 0.718E+02 0.207E+02 -.422E+01 -.611E+01 -.176E+01 0.339E-03 0.295E-03 -.303E-03 0.408E+02 -.657E+02 0.189E+02 -.450E+02 0.718E+02 -.207E+02 0.422E+01 -.611E+01 0.176E+01 -.339E-03 0.295E-03 0.303E-03 -.625E+02 -.182E+02 0.454E+02 0.695E+02 0.179E+02 -.489E+02 -.696E+01 0.333E+00 0.347E+01 -.342E-05 -.371E-03 -.594E-03 0.625E+02 -.182E+02 -.454E+02 -.695E+02 0.179E+02 0.489E+02 0.696E+01 0.333E+00 -.347E+01 0.345E-05 -.371E-03 0.594E-03 0.625E+02 0.182E+02 -.454E+02 -.695E+02 -.179E+02 0.489E+02 0.696E+01 -.333E+00 -.347E+01 0.342E-05 0.371E-03 0.594E-03 -.625E+02 0.182E+02 0.454E+02 0.695E+02 -.179E+02 -.489E+02 -.696E+01 -.333E+00 0.347E+01 -.345E-05 0.371E-03 -.594E-03 -.190E+02 -.452E+02 -.239E+02 0.203E+02 0.487E+02 0.308E+02 -.127E+01 -.354E+01 -.687E+01 0.125E-03 -.197E-03 -.714E-03 0.190E+02 -.452E+02 0.239E+02 -.203E+02 0.487E+02 -.308E+02 0.127E+01 -.354E+01 0.687E+01 -.125E-03 -.197E-03 0.714E-03 0.190E+02 0.452E+02 0.239E+02 -.203E+02 -.487E+02 -.308E+02 0.127E+01 0.354E+01 0.687E+01 -.125E-03 0.197E-03 0.714E-03 -.190E+02 0.452E+02 -.239E+02 0.203E+02 -.487E+02 0.308E+02 -.127E+01 0.354E+01 -.687E+01 0.125E-03 0.197E-03 -.714E-03 -.436E+02 0.191E+02 0.629E+02 0.480E+02 -.177E+02 -.697E+02 -.436E+01 -.146E+01 0.686E+01 0.230E-03 -.856E-03 0.342E-03 0.436E+02 0.191E+02 -.629E+02 -.480E+02 -.177E+02 0.697E+02 0.436E+01 -.146E+01 -.686E+01 -.230E-03 -.856E-03 -.342E-03 0.436E+02 -.191E+02 -.629E+02 -.480E+02 0.177E+02 0.697E+02 0.436E+01 0.146E+01 -.686E+01 -.230E-03 0.856E-03 -.342E-03 -.436E+02 -.191E+02 0.629E+02 0.480E+02 0.177E+02 -.697E+02 -.436E+01 0.146E+01 0.686E+01 0.230E-03 0.856E-03 0.342E-03 -.416E+02 0.600E+02 -.219E+02 0.457E+02 -.651E+02 0.267E+02 -.413E+01 0.507E+01 -.492E+01 -.712E-03 -.306E-03 0.117E-02 0.416E+02 0.600E+02 0.219E+02 -.457E+02 -.651E+02 -.267E+02 0.413E+01 0.507E+01 0.492E+01 0.712E-03 -.306E-03 -.117E-02 0.416E+02 -.600E+02 0.219E+02 -.457E+02 0.651E+02 -.267E+02 0.413E+01 -.507E+01 0.492E+01 0.712E-03 0.306E-03 -.117E-02 -.416E+02 -.600E+02 -.219E+02 0.457E+02 0.651E+02 0.267E+02 -.413E+01 -.507E+01 -.492E+01 -.712E-03 0.306E-03 0.117E-02 -.173E+01 0.803E+02 -.412E+01 0.235E+01 -.880E+02 0.366E+01 -.647E+00 0.765E+01 0.451E+00 -.381E-03 0.516E-04 -.527E-03 0.173E+01 0.803E+02 0.412E+01 -.235E+01 -.880E+02 -.366E+01 0.647E+00 0.765E+01 -.451E+00 0.381E-03 0.516E-04 0.527E-03 0.173E+01 -.803E+02 0.412E+01 -.235E+01 0.880E+02 -.366E+01 0.647E+00 -.765E+01 -.451E+00 0.381E-03 -.516E-04 0.527E-03 -.173E+01 -.803E+02 -.412E+01 0.235E+01 0.880E+02 0.366E+01 -.647E+00 -.765E+01 0.451E+00 -.381E-03 -.516E-04 -.527E-03 0.441E+02 -.105E+02 0.216E+02 -.507E+02 0.122E+02 -.255E+02 0.657E+01 -.173E+01 0.387E+01 -.107E-03 -.500E-03 -.728E-03 -.441E+02 -.105E+02 -.216E+02 0.507E+02 0.122E+02 0.255E+02 -.657E+01 -.173E+01 -.387E+01 0.107E-03 -.500E-03 0.728E-03 -.441E+02 0.105E+02 -.216E+02 0.507E+02 -.122E+02 0.255E+02 -.657E+01 0.173E+01 -.387E+01 0.107E-03 0.500E-03 0.728E-03 0.441E+02 0.105E+02 0.216E+02 -.507E+02 -.122E+02 -.255E+02 0.657E+01 0.173E+01 0.387E+01 -.107E-03 0.500E-03 -.728E-03 -.592E+02 0.364E-05 0.167E+02 0.662E+02 -.162E-12 -.192E+02 -.699E+01 0.000E+00 0.253E+01 0.828E-03 0.260E-07 0.781E-03 0.592E+02 -.364E-05 -.167E+02 -.662E+02 0.483E-12 0.192E+02 0.699E+01 0.000E+00 -.253E+01 -.828E-03 -.260E-07 -.781E-03 0.128E+02 0.623E-06 -.798E+02 -.132E+02 -.353E-12 0.880E+02 0.388E+00 -.424E-21 -.811E+01 -.818E-04 -.116E-07 0.250E-03 -.128E+02 -.623E-06 0.798E+02 0.132E+02 0.533E-12 -.880E+02 -.388E+00 0.424E-21 0.811E+01 0.818E-04 0.116E-07 -.250E-03 ----------------------------------------------------------------------------------------------- -.198E-09 -.134E-09 0.223E-10 -.123E-12 -.530E-12 0.995E-13 0.142E-13 0.107E-13 0.124E-13 -.391E-11 -.823E-11 -.460E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35642 0.00000 3.86717 0.009513 0.000000 0.007134 5.49434 0.00000 5.46138 -0.009513 0.000000 -0.007134 2.97477 0.00000 8.82614 -0.014469 0.000000 0.019070 15.87598 0.00000 0.50241 0.014469 0.000000 -0.019070 22.83903 4.94717 7.81377 0.002413 -0.008434 0.007562 15.72844 4.94717 1.40083 -0.002413 -0.008434 -0.007562 5.87008 3.06016 1.45780 -0.002413 0.008434 -0.007562 12.98067 3.06016 7.87074 0.002413 0.008434 0.007562 9.42538 0.00000 4.66427 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.49619 4.00367 4.69276 -0.000000 0.000000 0.000000 14.35456 4.00367 4.63579 -0.000000 0.000000 0.000000 19.53157 4.00796 2.19023 0.010808 -0.020287 -0.047369 19.03591 4.00796 7.02437 -0.010808 -0.020287 0.047369 9.17754 3.99937 7.08134 -0.010808 0.020287 0.047369 9.67321 3.99937 2.24720 0.010808 0.020287 -0.047369 21.16636 5.28864 4.76317 0.089057 0.044484 -0.033717 17.40112 5.28864 4.45143 -0.089057 0.044484 0.033717 7.54276 2.71869 4.50840 -0.089057 -0.044484 0.033717 11.30799 2.71869 4.82015 0.089057 -0.044484 -0.033717 16.91842 2.72929 9.21868 -0.021637 0.040077 0.021302 21.64906 2.72929 -0.00408 0.021637 0.040077 -0.021302 11.79069 5.27804 0.05290 0.021637 -0.040077 -0.021302 7.06006 5.27804 9.27565 -0.021637 -0.040077 0.021302 3.81855 0.00000 2.61028 0.002383 0.000000 -0.004117 15.03220 0.00000 6.71827 -0.002383 0.000000 0.004117 2.21947 0.00000 5.80717 -0.006911 0.000000 -0.001927 16.63128 0.00000 3.52137 0.006911 0.000000 0.001927 23.21111 6.22645 1.13474 -0.017640 0.005623 -0.014826 15.35636 6.22645 8.07986 0.017640 0.005623 0.014826 5.49800 1.78088 8.13684 0.017640 -0.005623 0.014826 13.35275 1.78088 1.19171 -0.017640 -0.005623 -0.014826 20.31289 3.84658 8.57864 -0.063179 0.057495 -0.020286 18.25459 3.84658 0.63596 0.063179 0.057495 0.020286 8.39623 4.16076 0.69293 0.063179 -0.057495 0.020286 10.45452 4.16076 8.63562 -0.063179 -0.057495 -0.020286 20.74397 4.16245 3.89343 0.057153 0.023246 0.085675 17.82351 4.16245 5.32117 -0.057153 0.023246 -0.085675 7.96514 3.84488 5.37814 -0.057153 -0.023246 -0.085675 10.88561 3.84488 3.95040 0.057153 -0.023246 0.085675 20.59204 5.13307 6.11138 -0.009836 -0.016953 -0.021805 17.97544 5.13307 3.10322 0.009836 -0.016953 0.021805 8.11708 2.87426 3.16020 0.009836 0.016953 0.021805 10.73367 2.87426 6.16835 -0.009836 0.016953 -0.021805 20.72444 6.58565 4.14493 -0.003091 0.016342 0.010727 17.84304 6.58565 5.06966 0.003091 0.016342 -0.010727 7.98467 1.42168 5.12664 0.003091 -0.016342 -0.010727 10.86608 1.42168 4.20191 -0.003091 -0.016342 0.010727 20.27592 1.43639 8.87676 -0.090884 -0.119648 -0.010940 18.29156 1.43639 0.33784 0.090884 -0.119648 0.010940 8.43319 6.57095 0.39481 0.090884 0.119648 0.010940 10.41756 6.57095 8.93373 -0.090884 0.119648 -0.010940 21.12331 2.93557 1.38015 -0.054875 0.031362 0.067631 17.44416 2.93557 7.83445 0.054875 0.031362 -0.067631 7.58580 5.07177 7.89142 0.054875 -0.031362 -0.067631 11.26495 5.07177 1.43712 -0.054875 -0.031362 0.067631 22.65517 5.36053 4.85993 -0.131465 -0.044741 -0.033008 15.91231 5.36053 4.35467 0.131465 -0.044741 0.033008 6.05394 2.64680 4.41164 0.131465 0.044741 0.033008 12.79681 2.64680 4.91691 -0.131465 0.044741 -0.033008 3.40127 2.69339 0.12308 0.151521 -0.013641 0.029511 15.44949 2.69339 9.20546 -0.151521 -0.013641 -0.029511 25.30785 5.31394 9.14849 -0.151521 0.013641 -0.029511 13.25963 5.31394 0.06611 0.151521 0.013641 0.029511 0.66535 0.00000 1.97439 0.082994 0.000000 0.025202 18.18541 0.00000 7.35415 -0.082994 0.000000 -0.025202 9.96339 0.00000 6.62238 0.028566 0.000000 -0.021061 8.88737 0.00000 2.70617 -0.028566 0.000000 0.021061 3.61123 2.74810 6.08692 -0.049915 -0.003213 -0.050737 15.23953 2.74810 3.24163 0.049915 -0.003213 0.050737 25.09789 5.25923 3.18465 0.049915 0.003213 0.050737 13.46959 5.25923 6.02995 -0.049915 0.003213 -0.050737 20.23654 5.83277 1.51716 0.043511 -0.016558 0.026450 18.33094 5.83277 7.69744 -0.043511 -0.016558 -0.026450 8.47257 2.17456 7.75441 -0.043511 0.016558 -0.026450 10.37818 2.17456 1.57413 0.043511 0.016558 0.026450 19.74563 2.29602 6.07737 0.062908 -0.002592 -0.001881 18.82185 2.29602 3.13723 -0.062908 -0.002592 0.001881 8.96348 5.71131 3.19421 -0.062908 0.002592 0.001881 9.88727 5.71131 6.13434 0.062908 0.002592 -0.001881 3.58632 2.99680 3.17485 -0.050592 -0.002833 -0.029757 15.26443 2.99680 6.15370 0.050592 -0.002833 0.029757 25.12280 5.01053 6.09672 0.050592 0.002833 0.029757 13.44468 5.01053 3.11788 -0.050592 0.002833 -0.029757 12.25987 0.00000 7.83494 0.009902 0.000000 0.027695 6.59088 0.00000 1.49360 -0.009902 0.000000 -0.027695 1.62887 0.00000 2.18123 -0.083336 0.000000 -0.010876 17.22188 0.00000 7.14731 0.083336 0.000000 0.010876 0.20473 0.00000 2.82971 -0.015422 0.000000 -0.011039 18.64603 0.00000 6.49883 0.015422 0.000000 0.011039 10.89006 0.00000 7.00115 -0.043294 0.000000 -0.010317 7.96069 0.00000 2.32740 0.043294 0.000000 0.010317 9.38235 0.00000 7.40145 0.006163 0.000000 0.001885 9.46840 0.00000 1.92709 -0.006163 0.000000 -0.001885 4.24077 2.44894 6.81140 0.016176 -0.012878 0.042067 14.60998 2.44894 2.51715 -0.016176 -0.012878 -0.042067 24.46835 5.55839 2.46017 -0.016176 0.012878 -0.042067 14.09913 5.55839 6.75442 0.016176 0.012878 0.042067 3.07501 1.94228 5.86748 0.019861 0.022451 0.004495 15.77574 1.94228 3.46106 -0.019861 0.022451 -0.004495 25.63411 6.06505 3.40409 -0.019861 -0.022451 -0.004495 12.93337 6.06505 5.81051 0.019861 -0.022451 0.004495 21.13287 5.79341 1.09842 -0.025754 -0.010108 -0.021213 17.43460 5.79341 8.11618 0.025754 -0.010108 0.021213 7.57624 2.21392 8.17315 0.025754 0.010108 0.021213 11.27451 2.21392 1.15539 -0.025754 0.010108 -0.021213 20.41819 6.27565 2.38271 -0.021999 0.003918 -0.010391 18.14929 6.27565 6.83189 0.021999 0.003918 0.010391 8.29093 1.73168 6.88886 0.021999 -0.003918 0.010391 10.55982 1.73168 2.43968 -0.021999 -0.003918 -0.010391 20.28334 2.46026 5.27520 -0.034953 -0.023234 0.044867 18.28414 2.46026 3.93939 0.034953 -0.023234 -0.044867 8.42578 5.54707 3.99637 0.034953 0.023234 -0.044867 10.42497 5.54707 5.33218 -0.034953 0.023234 0.044867 20.26147 1.69065 6.65272 -0.021970 0.053315 -0.086785 18.30601 1.69065 2.56188 0.021970 0.053315 0.086785 8.44765 6.31668 2.61885 0.021970 -0.053315 0.086785 10.40310 6.31668 6.70970 -0.021970 -0.053315 -0.086785 3.66181 2.01164 3.11077 -0.002332 0.005239 0.001135 15.18894 2.01164 6.21777 0.002332 0.005239 -0.001135 25.04731 5.99570 6.16080 0.002332 -0.005239 -0.001135 13.52017 5.99570 3.05380 -0.002332 -0.005239 0.001135 22.46860 3.20303 2.56812 0.034226 -0.018328 0.016254 16.09888 3.20303 6.64647 -0.034226 -0.018328 -0.016254 6.24052 4.80430 6.70345 -0.034226 0.018328 -0.016254 12.61024 4.80430 2.62510 0.034226 0.018328 0.016254 13.20437 0.00000 7.52590 0.018907 0.000000 0.001629 5.64638 0.00000 1.80264 -0.018907 0.000000 -0.001629 12.24183 0.00000 8.81622 -0.007806 0.000000 0.011579 6.60892 0.00000 0.51232 0.007806 0.000000 -0.011579 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2417596176 eV energy without entropy= -689.2417596176 energy(sigma->0) = -689.24175962 d Force = 0.4996880E-03[-0.346E-03, 0.135E-02] d Energy = 0.8341209E-03-0.334E-03 d Force = 0.5188898E+01[ 0.519E+01, 0.519E+01] d Ewald = 0.7636620E+01-0.245E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3499322E-02 (-0.1430064E+00) number of electron 559.9999992 magnetization augmentation part 35.1176645 magnetization free energy = -0.676581310448E+03 energy without entropy= -0.676581310448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.2765748E-02 (-0.2995274E-02) number of electron 559.9999992 magnetization augmentation part 35.1141324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8638 0.8638 free energy = -0.676584076196E+03 energy without entropy= -0.676584076196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.9104252E-04 (-0.4666591E-04) number of electron 559.9999992 magnetization augmentation part 35.1130874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6189 0.9876 2.2501 free energy = -0.676583985153E+03 energy without entropy= -0.676583985153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1683472E-04 (-0.5406312E-04) number of electron 559.9999992 magnetization augmentation part 35.1135019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3760 2.3590 0.9841 0.7850 free energy = -0.676584001988E+03 energy without entropy= -0.676584001988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.3125097E-06 (-0.8555661E-05) number of electron 559.9999992 magnetization augmentation part 35.1135019 magnetization free energy = -0.676584002300E+03 energy without entropy= -0.676584002300E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3040 2 -35.3040 3 -34.8764 4 -34.8764 5 -34.8027 6 -34.8027 7 -34.8027 8 -34.8027 9 -38.9519 10 -38.8918 11 -38.8517 12 -38.8517 13 -38.8459 14 -38.8459 15 -38.8459 16 -38.8459 17 -95.0729 18 -95.0729 19 -95.0729 20 -95.0729 21 -94.6417 22 -94.6417 23 -94.6417 24 -94.6417 25 -93.7742 26 -93.7742 27 -93.2770 28 -93.2770 29 -93.1161 30 -93.1161 31 -93.1161 32 -93.1161 33 -74.2366 34 -74.2366 35 -74.2366 36 -74.2366 37 -74.6170 38 -74.6170 39 -74.6170 40 -74.6170 41 -74.5424 42 -74.5424 43 -74.5424 44 -74.5424 45 -74.7505 46 -74.7505 47 -74.7505 48 -74.7505 49 -74.3275 50 -74.3275 51 -74.3275 52 -74.3275 53 -74.3343 54 -74.3343 55 -74.3343 56 -74.3343 57 -74.6413 58 -74.6413 59 -74.6413 60 -74.6413 61 -73.9787 62 -73.9787 63 -73.9787 64 -73.9787 65 -75.0020 66 -75.0020 67 -74.7094 68 -74.7094 69 -74.9635 70 -74.9635 71 -74.9635 72 -74.9635 73 -74.6736 74 -74.6736 75 -74.6736 76 -74.6736 77 -75.2764 78 -75.2763 79 -75.2764 80 -75.2763 81 -74.9397 82 -74.9397 83 -74.9397 84 -74.9397 85 -74.9991 86 -74.9991 87 -38.4905 88 -38.4905 89 -38.9426 90 -38.9426 91 -37.8457 92 -37.8457 93 -38.7769 94 -38.7769 95 -38.0977 96 -38.0976 97 -38.0977 98 -38.0976 99 -38.4361 100 -38.4362 101 -38.4361 102 -38.4362 103 -38.0460 104 -38.0460 105 -38.0460 106 -38.0460 107 -38.3009 108 -38.3008 109 -38.3009 110 -38.3008 111 -38.9004 112 -38.9003 113 -38.9004 114 -38.9003 115 -38.8155 116 -38.8155 117 -38.8155 118 -38.8155 119 -38.4344 120 -38.4344 121 -38.4344 122 -38.4344 123 -38.2106 124 -38.2106 125 -38.2106 126 -38.2106 127 -38.4650 128 -38.4650 129 -38.6613 130 -38.6613 E-fermi : -0.0379 XC(G=0): -8.6584 alpha+bet : -7.9062 Fermi energy: -0.0379369873 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0275 2.00000 2 -28.0275 2.00000 3 -27.6210 2.00000 4 -27.6208 2.00000 5 -27.5417 2.00000 6 -27.5416 2.00000 7 -27.5351 2.00000 8 -27.5350 2.00000 9 -23.5155 2.00000 10 -23.5060 2.00000 11 -23.4439 2.00000 12 -23.4407 2.00000 13 -23.1004 2.00000 14 -23.0950 2.00000 15 -23.0430 2.00000 16 -23.0382 2.00000 17 -20.0264 2.00000 18 -20.0046 2.00000 19 -19.9238 2.00000 20 -19.8950 2.00000 21 -19.8200 2.00000 22 -19.8034 2.00000 23 -19.7486 2.00000 24 -19.7436 2.00000 25 -19.6732 2.00000 26 -19.6488 2.00000 27 -19.6309 2.00000 28 -19.6289 2.00000 29 -19.5811 2.00000 30 -19.5762 2.00000 31 -19.5650 2.00000 32 -19.5516 2.00000 33 -19.5439 2.00000 34 -19.5117 2.00000 35 -19.4997 2.00000 36 -19.4926 2.00000 37 -19.3430 2.00000 38 -19.3181 2.00000 39 -19.2725 2.00000 40 -19.2721 2.00000 41 -19.2608 2.00000 42 -19.2510 2.00000 43 -19.2242 2.00000 44 -19.2139 2.00000 45 -19.2124 2.00000 46 -19.1935 2.00000 47 -19.1469 2.00000 48 -19.1383 2.00000 49 -19.1073 2.00000 50 -19.0845 2.00000 51 -18.9394 2.00000 52 -18.8966 2.00000 53 -18.8963 2.00000 54 -18.8845 2.00000 55 -18.8533 2.00000 56 -18.8340 2.00000 57 -18.8301 2.00000 58 -18.8267 2.00000 59 -18.7864 2.00000 60 -18.7709 2.00000 61 -18.7323 2.00000 62 -18.7150 2.00000 63 -13.4494 2.00000 64 -13.4479 2.00000 65 -12.9034 2.00000 66 -12.8968 2.00000 67 -12.8701 2.00000 68 -12.8659 2.00000 69 -12.7552 2.00000 70 -12.7528 2.00000 71 -11.5408 2.00000 72 -11.5407 2.00000 73 -11.5323 2.00000 74 -11.5299 2.00000 75 -11.4996 2.00000 76 -11.4995 2.00000 77 -11.1670 2.00000 78 -11.1604 2.00000 79 -11.1396 2.00000 80 -11.1388 2.00000 81 -11.1312 2.00000 82 -11.1287 2.00000 83 -11.1151 2.00000 84 -11.1121 2.00000 85 -11.0885 2.00000 86 -11.0873 2.00000 87 -11.0642 2.00000 88 -11.0593 2.00000 89 -11.0384 2.00000 90 -11.0347 2.00000 91 -11.0334 2.00000 92 -11.0322 2.00000 93 -11.0236 2.00000 94 -11.0216 2.00000 95 -9.5380 2.00000 96 -9.3604 2.00000 97 -9.3201 2.00000 98 -9.1476 2.00000 99 -9.0068 2.00000 100 -8.7688 2.00000 101 -8.7665 2.00000 102 -8.6293 2.00000 103 -8.1187 2.00000 104 -7.9900 2.00000 105 -7.8211 2.00000 106 -7.7310 2.00000 107 -7.7077 2.00000 108 -7.7077 2.00000 109 -7.6690 2.00000 110 -7.6402 2.00000 111 -7.6021 2.00000 112 -7.5217 2.00000 113 -7.4813 2.00000 114 -7.4775 2.00000 115 -7.4640 2.00000 116 -7.4230 2.00000 117 -7.4170 2.00000 118 -7.3560 2.00000 119 -7.3552 2.00000 120 -7.3069 2.00000 121 -7.2468 2.00000 122 -7.2014 2.00000 123 -7.1485 2.00000 124 -7.0931 2.00000 125 -7.0494 2.00000 126 -6.9828 2.00000 127 -6.9646 2.00000 128 -6.8386 2.00000 129 -6.8166 2.00000 130 -6.7347 2.00000 131 -6.6686 2.00000 132 -6.6646 2.00000 133 -6.6641 2.00000 134 -6.6036 2.00000 135 -6.5704 2.00000 136 -6.5482 2.00000 137 -6.3949 2.00000 138 -6.3708 2.00000 139 -6.2991 2.00000 140 -6.2498 2.00000 141 -6.2258 2.00000 142 -6.1612 2.00000 143 -6.1054 2.00000 144 -6.0953 2.00000 145 -5.9140 2.00000 146 -5.9102 2.00000 147 -5.7251 2.00000 148 -5.6830 2.00000 149 -5.3839 2.00000 150 -5.3455 2.00000 151 -5.2011 2.00000 152 -5.1788 2.00000 153 -4.9695 2.00000 154 -4.8865 2.00000 155 -4.8825 2.00000 156 -4.8112 2.00000 157 -4.7640 2.00000 158 -4.7040 2.00000 159 -4.7023 2.00000 160 -4.5872 2.00000 161 -4.5834 2.00000 162 -4.5798 2.00000 163 -4.4632 2.00000 164 -4.4607 2.00000 165 -4.3478 2.00000 166 -4.3192 2.00000 167 -4.1588 2.00000 168 -4.1442 2.00000 169 -3.8653 2.00000 170 -3.7724 2.00000 171 -3.7601 2.00000 172 -3.7542 2.00000 173 -3.6826 2.00000 174 -3.6408 2.00000 175 -3.5690 2.00000 176 -3.5063 2.00000 177 -3.4993 2.00000 178 -3.4595 2.00000 179 -3.4383 2.00000 180 -3.3789 2.00000 181 -3.2938 2.00000 182 -3.2676 2.00000 183 -3.2431 2.00000 184 -3.2283 2.00000 185 -3.2248 2.00000 186 -3.2149 2.00000 187 -3.1802 2.00000 188 -3.1678 2.00000 189 -3.1215 2.00000 190 -3.1042 2.00000 191 -3.0999 2.00000 192 -3.0059 2.00000 193 -2.9872 2.00000 194 -2.9868 2.00000 195 -2.9031 2.00000 196 -2.8659 2.00000 197 -2.8340 2.00000 198 -2.8285 2.00000 199 -2.8089 2.00000 200 -2.7543 2.00000 201 -2.7396 2.00000 202 -2.7201 2.00000 203 -2.5734 2.00000 204 -2.5493 2.00000 205 -2.5436 2.00000 206 -2.5064 2.00000 207 -2.5058 2.00000 208 -2.4982 2.00000 209 -2.3841 2.00000 210 -2.3617 2.00000 211 -2.3336 2.00000 212 -2.3243 2.00000 213 -2.2697 2.00000 214 -2.2534 2.00000 215 -2.2399 2.00000 216 -2.2370 2.00000 217 -2.1497 2.00000 218 -2.1472 2.00000 219 -2.0548 2.00000 220 -2.0453 2.00000 221 -1.9704 2.00000 222 -1.9580 2.00000 223 -1.9061 2.00000 224 -1.7860 2.00000 225 -1.7800 2.00000 226 -1.7624 2.00000 227 -1.7388 2.00000 228 -1.7231 2.00000 229 -1.6073 2.00000 230 -1.5981 2.00000 231 -1.5709 2.00000 232 -1.5541 2.00000 233 -1.5219 2.00000 234 -1.5176 2.00000 235 -1.4097 2.00000 236 -1.3995 2.00000 237 -1.3812 2.00000 238 -1.3000 2.00000 239 -1.2929 2.00000 240 -1.2632 2.00000 241 -1.2546 2.00000 242 -1.2398 2.00000 243 -1.2337 2.00000 244 -1.2189 2.00000 245 -1.1825 2.00000 246 -1.1404 2.00000 247 -1.1310 2.00000 248 -1.1114 2.00000 249 -1.0929 2.00000 250 -1.0869 2.00000 251 -1.0865 2.00000 252 -1.0231 2.00000 253 -1.0066 2.00000 254 -0.9861 2.00000 255 -0.9528 2.00000 256 -0.9506 2.00000 257 -0.9464 2.00000 258 -0.9044 2.00000 259 -0.8841 2.00000 260 -0.8818 2.00000 261 -0.8737 2.00000 262 -0.8682 2.00000 263 -0.8418 2.00000 264 -0.8349 2.00000 265 -0.8333 2.00000 266 -0.8058 2.00000 267 -0.7676 2.00000 268 -0.7310 2.00000 269 -0.7047 2.00000 270 -0.6898 2.00000 271 -0.6746 2.00000 272 -0.6524 2.00000 273 -0.6426 2.00000 274 -0.6295 2.00000 275 -0.5609 2.00000 276 -0.5445 2.00000 277 -0.5096 2.00000 278 -0.5025 2.00000 279 -0.3762 2.00000 280 -0.3512 2.00000 281 4.6462 0.00000 282 5.7833 0.00000 283 5.9790 0.00000 284 6.2789 0.00000 285 6.3759 0.00000 286 6.5779 0.00000 287 6.6055 0.00000 288 6.7031 0.00000 289 6.8774 0.00000 290 6.9193 0.00000 291 7.1068 0.00000 292 7.1432 0.00000 293 7.1538 0.00000 294 7.2261 0.00000 295 7.3064 0.00000 296 7.3243 0.00000 297 7.3555 0.00000 298 7.3636 0.00000 299 7.6493 0.00000 300 7.6868 0.00000 301 7.6926 0.00000 302 7.7006 0.00000 303 7.7487 0.00000 304 7.7671 0.00000 305 7.7948 0.00000 306 7.8314 0.00000 307 7.8379 0.00000 308 7.8702 0.00000 309 7.9032 0.00000 310 7.9715 0.00000 311 7.9773 0.00000 312 8.0059 0.00000 313 8.0156 0.00000 314 8.0496 0.00000 315 8.0914 0.00000 316 8.1330 0.00000 317 8.1339 0.00000 318 8.1514 0.00000 319 8.2054 0.00000 320 8.2376 0.00000 321 8.2773 0.00000 322 8.2826 0.00000 323 8.3306 0.00000 324 8.4118 0.00000 325 8.4289 0.00000 326 8.4337 0.00000 327 8.4431 0.00000 328 8.4683 0.00000 329 8.5159 0.00000 330 8.5867 0.00000 331 8.6449 0.00000 332 8.6486 0.00000 333 8.6719 0.00000 334 8.7052 0.00000 335 8.7389 0.00000 336 8.7965 0.00000 337 8.7977 0.00000 338 8.8186 0.00000 339 8.9231 0.00000 340 8.9359 0.00000 341 8.9419 0.00000 342 8.9475 0.00000 343 8.9652 0.00000 344 8.9984 0.00000 345 9.0470 0.00000 346 9.1118 0.00000 347 9.1255 0.00000 348 9.1641 0.00000 349 9.1762 0.00000 350 9.1988 0.00000 351 9.2168 0.00000 352 9.2630 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0275 2.00000 2 -28.0275 2.00000 3 -27.6209 2.00000 4 -27.6209 2.00000 5 -27.5417 2.00000 6 -27.5416 2.00000 7 -27.5351 2.00000 8 -27.5351 2.00000 9 -23.5147 2.00000 10 -23.5068 2.00000 11 -23.4447 2.00000 12 -23.4398 2.00000 13 -23.1009 2.00000 14 -23.0945 2.00000 15 -23.0423 2.00000 16 -23.0388 2.00000 17 -20.0258 2.00000 18 -20.0053 2.00000 19 -19.9228 2.00000 20 -19.8964 2.00000 21 -19.8190 2.00000 22 -19.8028 2.00000 23 -19.7468 2.00000 24 -19.7464 2.00000 25 -19.6732 2.00000 26 -19.6455 2.00000 27 -19.6323 2.00000 28 -19.6310 2.00000 29 -19.5801 2.00000 30 -19.5775 2.00000 31 -19.5696 2.00000 32 -19.5529 2.00000 33 -19.5379 2.00000 34 -19.5077 2.00000 35 -19.5047 2.00000 36 -19.4914 2.00000 37 -19.3405 2.00000 38 -19.3204 2.00000 39 -19.2767 2.00000 40 -19.2677 2.00000 41 -19.2602 2.00000 42 -19.2527 2.00000 43 -19.2253 2.00000 44 -19.2187 2.00000 45 -19.2061 2.00000 46 -19.1943 2.00000 47 -19.1441 2.00000 48 -19.1402 2.00000 49 -19.1016 2.00000 50 -19.0901 2.00000 51 -18.9393 2.00000 52 -18.8969 2.00000 53 -18.8965 2.00000 54 -18.8848 2.00000 55 -18.8536 2.00000 56 -18.8332 2.00000 57 -18.8292 2.00000 58 -18.8272 2.00000 59 -18.7861 2.00000 60 -18.7711 2.00000 61 -18.7326 2.00000 62 -18.7150 2.00000 63 -13.4487 2.00000 64 -13.4486 2.00000 65 -12.9007 2.00000 66 -12.8998 2.00000 67 -12.8682 2.00000 68 -12.8676 2.00000 69 -12.7541 2.00000 70 -12.7536 2.00000 71 -11.5412 2.00000 72 -11.5407 2.00000 73 -11.5315 2.00000 74 -11.5306 2.00000 75 -11.4996 2.00000 76 -11.4994 2.00000 77 -11.1643 2.00000 78 -11.1641 2.00000 79 -11.1407 2.00000 80 -11.1405 2.00000 81 -11.1267 2.00000 82 -11.1263 2.00000 83 -11.1163 2.00000 84 -11.1155 2.00000 85 -11.0874 2.00000 86 -11.0874 2.00000 87 -11.0617 2.00000 88 -11.0616 2.00000 89 -11.0370 2.00000 90 -11.0366 2.00000 91 -11.0331 2.00000 92 -11.0329 2.00000 93 -11.0224 2.00000 94 -11.0224 2.00000 95 -9.5315 2.00000 96 -9.3726 2.00000 97 -9.3111 2.00000 98 -9.1673 2.00000 99 -8.9649 2.00000 100 -8.8175 2.00000 101 -8.7489 2.00000 102 -8.6256 2.00000 103 -8.1020 2.00000 104 -8.0151 2.00000 105 -7.8247 2.00000 106 -7.7235 2.00000 107 -7.7195 2.00000 108 -7.6805 2.00000 109 -7.6789 2.00000 110 -7.6400 2.00000 111 -7.5687 2.00000 112 -7.5636 2.00000 113 -7.4949 2.00000 114 -7.4610 2.00000 115 -7.4502 2.00000 116 -7.4179 2.00000 117 -7.3850 2.00000 118 -7.3708 2.00000 119 -7.3411 2.00000 120 -7.3362 2.00000 121 -7.2376 2.00000 122 -7.1751 2.00000 123 -7.1649 2.00000 124 -7.1158 2.00000 125 -7.0375 2.00000 126 -6.9847 2.00000 127 -6.9735 2.00000 128 -6.9398 2.00000 129 -6.7663 2.00000 130 -6.7177 2.00000 131 -6.6744 2.00000 132 -6.6638 2.00000 133 -6.6339 2.00000 134 -6.5833 2.00000 135 -6.5722 2.00000 136 -6.5451 2.00000 137 -6.4274 2.00000 138 -6.3558 2.00000 139 -6.3073 2.00000 140 -6.2416 2.00000 141 -6.2368 2.00000 142 -6.1629 2.00000 143 -6.1001 2.00000 144 -6.0976 2.00000 145 -5.9223 2.00000 146 -5.9012 2.00000 147 -5.7161 2.00000 148 -5.6915 2.00000 149 -5.3729 2.00000 150 -5.3527 2.00000 151 -5.2239 2.00000 152 -5.1757 2.00000 153 -4.9392 2.00000 154 -4.9224 2.00000 155 -4.8213 2.00000 156 -4.8171 2.00000 157 -4.7455 2.00000 158 -4.7386 2.00000 159 -4.6525 2.00000 160 -4.6362 2.00000 161 -4.5978 2.00000 162 -4.5757 2.00000 163 -4.4590 2.00000 164 -4.4518 2.00000 165 -4.3474 2.00000 166 -4.3415 2.00000 167 -4.1666 2.00000 168 -4.1394 2.00000 169 -3.8769 2.00000 170 -3.7857 2.00000 171 -3.7480 2.00000 172 -3.7431 2.00000 173 -3.6726 2.00000 174 -3.6514 2.00000 175 -3.5811 2.00000 176 -3.5377 2.00000 177 -3.4714 2.00000 178 -3.4675 2.00000 179 -3.4373 2.00000 180 -3.3943 2.00000 181 -3.2924 2.00000 182 -3.2485 2.00000 183 -3.2345 2.00000 184 -3.2318 2.00000 185 -3.2061 2.00000 186 -3.1870 2.00000 187 -3.1754 2.00000 188 -3.1587 2.00000 189 -3.1544 2.00000 190 -3.1085 2.00000 191 -3.0850 2.00000 192 -3.0105 2.00000 193 -3.0016 2.00000 194 -2.9685 2.00000 195 -2.9324 2.00000 196 -2.8723 2.00000 197 -2.8696 2.00000 198 -2.8113 2.00000 199 -2.7805 2.00000 200 -2.7400 2.00000 201 -2.7389 2.00000 202 -2.7148 2.00000 203 -2.5555 2.00000 204 -2.5470 2.00000 205 -2.5320 2.00000 206 -2.5250 2.00000 207 -2.5086 2.00000 208 -2.5026 2.00000 209 -2.3962 2.00000 210 -2.3560 2.00000 211 -2.3241 2.00000 212 -2.3226 2.00000 213 -2.2794 2.00000 214 -2.2620 2.00000 215 -2.2270 2.00000 216 -2.2233 2.00000 217 -2.1422 2.00000 218 -2.1377 2.00000 219 -2.1261 2.00000 220 -2.0215 2.00000 221 -1.9684 2.00000 222 -1.9637 2.00000 223 -1.8885 2.00000 224 -1.7966 2.00000 225 -1.7903 2.00000 226 -1.7450 2.00000 227 -1.7445 2.00000 228 -1.7333 2.00000 229 -1.6060 2.00000 230 -1.6031 2.00000 231 -1.5554 2.00000 232 -1.5493 2.00000 233 -1.5344 2.00000 234 -1.4849 2.00000 235 -1.4284 2.00000 236 -1.4018 2.00000 237 -1.3714 2.00000 238 -1.3106 2.00000 239 -1.3009 2.00000 240 -1.2578 2.00000 241 -1.2574 2.00000 242 -1.2390 2.00000 243 -1.2186 2.00000 244 -1.2135 2.00000 245 -1.1825 2.00000 246 -1.1571 2.00000 247 -1.1301 2.00000 248 -1.1196 2.00000 249 -1.0943 2.00000 250 -1.0710 2.00000 251 -1.0611 2.00000 252 -1.0478 2.00000 253 -1.0304 2.00000 254 -0.9803 2.00000 255 -0.9705 2.00000 256 -0.9428 2.00000 257 -0.9376 2.00000 258 -0.9218 2.00000 259 -0.9146 2.00000 260 -0.8834 2.00000 261 -0.8816 2.00000 262 -0.8480 2.00000 263 -0.8180 2.00000 264 -0.8123 2.00000 265 -0.8012 2.00000 266 -0.7948 2.00000 267 -0.7837 2.00000 268 -0.7346 2.00000 269 -0.7055 2.00000 270 -0.7028 2.00000 271 -0.6684 2.00000 272 -0.6623 2.00000 273 -0.6436 2.00000 274 -0.6403 2.00000 275 -0.5647 2.00000 276 -0.5516 2.00000 277 -0.5435 2.00000 278 -0.4390 2.00000 279 -0.3868 2.00000 280 -0.3687 2.00000 281 5.0000 0.00000 282 5.1648 0.00000 283 6.1021 0.00000 284 6.1583 0.00000 285 6.4163 0.00000 286 6.5683 0.00000 287 6.6097 0.00000 288 6.7875 0.00000 289 6.9536 0.00000 290 7.0882 0.00000 291 7.1021 0.00000 292 7.1763 0.00000 293 7.2539 0.00000 294 7.2609 0.00000 295 7.3189 0.00000 296 7.3771 0.00000 297 7.3958 0.00000 298 7.4761 0.00000 299 7.5492 0.00000 300 7.5642 0.00000 301 7.6153 0.00000 302 7.6683 0.00000 303 7.7089 0.00000 304 7.7412 0.00000 305 7.7706 0.00000 306 7.8057 0.00000 307 7.8880 0.00000 308 7.8922 0.00000 309 7.9015 0.00000 310 7.9056 0.00000 311 7.9738 0.00000 312 7.9797 0.00000 313 8.0245 0.00000 314 8.0300 0.00000 315 8.0724 0.00000 316 8.0976 0.00000 317 8.1411 0.00000 318 8.1694 0.00000 319 8.2127 0.00000 320 8.2551 0.00000 321 8.2782 0.00000 322 8.2797 0.00000 323 8.3374 0.00000 324 8.3796 0.00000 325 8.4103 0.00000 326 8.4419 0.00000 327 8.4442 0.00000 328 8.4635 0.00000 329 8.5222 0.00000 330 8.5494 0.00000 331 8.5938 0.00000 332 8.6088 0.00000 333 8.6517 0.00000 334 8.7293 0.00000 335 8.7453 0.00000 336 8.8254 0.00000 337 8.8277 0.00000 338 8.8413 0.00000 339 8.8873 0.00000 340 8.9286 0.00000 341 8.9529 0.00000 342 8.9531 0.00000 343 8.9623 0.00000 344 9.0035 0.00000 345 9.0308 0.00000 346 9.0626 0.00000 347 9.1326 0.00000 348 9.1536 0.00000 349 9.2076 0.00000 350 9.2076 0.00000 351 9.2326 0.00000 352 9.3023 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0275 2.00000 2 -28.0275 2.00000 3 -27.6210 2.00000 4 -27.6209 2.00000 5 -27.5417 2.00000 6 -27.5416 2.00000 7 -27.5351 2.00000 8 -27.5350 2.00000 9 -23.5140 2.00000 10 -23.5076 2.00000 11 -23.4456 2.00000 12 -23.4390 2.00000 13 -23.1015 2.00000 14 -23.0939 2.00000 15 -23.0418 2.00000 16 -23.0394 2.00000 17 -20.0270 2.00000 18 -20.0041 2.00000 19 -19.9233 2.00000 20 -19.8957 2.00000 21 -19.8181 2.00000 22 -19.8031 2.00000 23 -19.7483 2.00000 24 -19.7458 2.00000 25 -19.6735 2.00000 26 -19.6428 2.00000 27 -19.6336 2.00000 28 -19.6333 2.00000 29 -19.5795 2.00000 30 -19.5761 2.00000 31 -19.5750 2.00000 32 -19.5540 2.00000 33 -19.5316 2.00000 34 -19.5096 2.00000 35 -19.5060 2.00000 36 -19.4900 2.00000 37 -19.3364 2.00000 38 -19.3228 2.00000 39 -19.2828 2.00000 40 -19.2623 2.00000 41 -19.2609 2.00000 42 -19.2539 2.00000 43 -19.2249 2.00000 44 -19.2219 2.00000 45 -19.2006 2.00000 46 -19.1972 2.00000 47 -19.1485 2.00000 48 -19.1320 2.00000 49 -19.0975 2.00000 50 -19.0968 2.00000 51 -18.9392 2.00000 52 -18.8973 2.00000 53 -18.8958 2.00000 54 -18.8858 2.00000 55 -18.8539 2.00000 56 -18.8324 2.00000 57 -18.8284 2.00000 58 -18.8280 2.00000 59 -18.7859 2.00000 60 -18.7713 2.00000 61 -18.7330 2.00000 62 -18.7149 2.00000 63 -13.4495 2.00000 64 -13.4478 2.00000 65 -12.9035 2.00000 66 -12.8970 2.00000 67 -12.8694 2.00000 68 -12.8661 2.00000 69 -12.7555 2.00000 70 -12.7522 2.00000 71 -11.5416 2.00000 72 -11.5405 2.00000 73 -11.5313 2.00000 74 -11.5308 2.00000 75 -11.4996 2.00000 76 -11.4994 2.00000 77 -11.1667 2.00000 78 -11.1606 2.00000 79 -11.1400 2.00000 80 -11.1383 2.00000 81 -11.1322 2.00000 82 -11.1281 2.00000 83 -11.1146 2.00000 84 -11.1133 2.00000 85 -11.0883 2.00000 86 -11.0881 2.00000 87 -11.0643 2.00000 88 -11.0590 2.00000 89 -11.0389 2.00000 90 -11.0343 2.00000 91 -11.0341 2.00000 92 -11.0317 2.00000 93 -11.0236 2.00000 94 -11.0217 2.00000 95 -9.5363 2.00000 96 -9.3568 2.00000 97 -9.3131 2.00000 98 -9.1608 2.00000 99 -8.9773 2.00000 100 -8.8096 2.00000 101 -8.8031 2.00000 102 -8.5754 2.00000 103 -8.1095 2.00000 104 -8.0001 2.00000 105 -7.8300 2.00000 106 -7.7572 2.00000 107 -7.7118 2.00000 108 -7.6779 2.00000 109 -7.6713 2.00000 110 -7.6393 2.00000 111 -7.6208 2.00000 112 -7.4968 2.00000 113 -7.4818 2.00000 114 -7.4525 2.00000 115 -7.4517 2.00000 116 -7.4123 2.00000 117 -7.4022 2.00000 118 -7.3671 2.00000 119 -7.3388 2.00000 120 -7.3246 2.00000 121 -7.2370 2.00000 122 -7.2104 2.00000 123 -7.1917 2.00000 124 -7.1121 2.00000 125 -7.0467 2.00000 126 -6.9811 2.00000 127 -6.9406 2.00000 128 -6.8952 2.00000 129 -6.8456 2.00000 130 -6.7401 2.00000 131 -6.6515 2.00000 132 -6.6505 2.00000 133 -6.6286 2.00000 134 -6.5756 2.00000 135 -6.5612 2.00000 136 -6.5462 2.00000 137 -6.4038 2.00000 138 -6.3951 2.00000 139 -6.3043 2.00000 140 -6.2412 2.00000 141 -6.2328 2.00000 142 -6.1590 2.00000 143 -6.1091 2.00000 144 -6.0917 2.00000 145 -5.9325 2.00000 146 -5.8906 2.00000 147 -5.7070 2.00000 148 -5.6988 2.00000 149 -5.4032 2.00000 150 -5.3068 2.00000 151 -5.2455 2.00000 152 -5.1732 2.00000 153 -4.9703 2.00000 154 -4.9019 2.00000 155 -4.8192 2.00000 156 -4.7985 2.00000 157 -4.7502 2.00000 158 -4.6954 2.00000 159 -4.6676 2.00000 160 -4.6277 2.00000 161 -4.6243 2.00000 162 -4.5678 2.00000 163 -4.5290 2.00000 164 -4.3902 2.00000 165 -4.3602 2.00000 166 -4.3489 2.00000 167 -4.1711 2.00000 168 -4.1342 2.00000 169 -3.8918 2.00000 170 -3.7646 2.00000 171 -3.7596 2.00000 172 -3.7399 2.00000 173 -3.6813 2.00000 174 -3.6651 2.00000 175 -3.5437 2.00000 176 -3.5332 2.00000 177 -3.4953 2.00000 178 -3.4544 2.00000 179 -3.4226 2.00000 180 -3.4100 2.00000 181 -3.3052 2.00000 182 -3.2652 2.00000 183 -3.2558 2.00000 184 -3.2232 2.00000 185 -3.1988 2.00000 186 -3.1912 2.00000 187 -3.1672 2.00000 188 -3.1637 2.00000 189 -3.1129 2.00000 190 -3.1039 2.00000 191 -3.0952 2.00000 192 -3.0410 2.00000 193 -3.0110 2.00000 194 -2.9597 2.00000 195 -2.9042 2.00000 196 -2.8702 2.00000 197 -2.8427 2.00000 198 -2.7972 2.00000 199 -2.7925 2.00000 200 -2.7631 2.00000 201 -2.7198 2.00000 202 -2.7093 2.00000 203 -2.5773 2.00000 204 -2.5530 2.00000 205 -2.5369 2.00000 206 -2.5259 2.00000 207 -2.5009 2.00000 208 -2.4845 2.00000 209 -2.4094 2.00000 210 -2.3561 2.00000 211 -2.3403 2.00000 212 -2.2962 2.00000 213 -2.2898 2.00000 214 -2.2610 2.00000 215 -2.2195 2.00000 216 -2.2193 2.00000 217 -2.1827 2.00000 218 -2.1317 2.00000 219 -2.0506 2.00000 220 -2.0451 2.00000 221 -1.9790 2.00000 222 -1.9518 2.00000 223 -1.9077 2.00000 224 -1.8083 2.00000 225 -1.7917 2.00000 226 -1.7757 2.00000 227 -1.7406 2.00000 228 -1.7221 2.00000 229 -1.6098 2.00000 230 -1.5880 2.00000 231 -1.5600 2.00000 232 -1.5404 2.00000 233 -1.5393 2.00000 234 -1.4780 2.00000 235 -1.4194 2.00000 236 -1.3963 2.00000 237 -1.3931 2.00000 238 -1.3070 2.00000 239 -1.2897 2.00000 240 -1.2889 2.00000 241 -1.2687 2.00000 242 -1.2311 2.00000 243 -1.2255 2.00000 244 -1.2170 2.00000 245 -1.1721 2.00000 246 -1.1683 2.00000 247 -1.1269 2.00000 248 -1.1172 2.00000 249 -1.0950 2.00000 250 -1.0918 2.00000 251 -1.0470 2.00000 252 -1.0221 2.00000 253 -1.0061 2.00000 254 -0.9939 2.00000 255 -0.9537 2.00000 256 -0.9393 2.00000 257 -0.9382 2.00000 258 -0.9226 2.00000 259 -0.9215 2.00000 260 -0.9140 2.00000 261 -0.8759 2.00000 262 -0.8491 2.00000 263 -0.8336 2.00000 264 -0.8166 2.00000 265 -0.8147 2.00000 266 -0.7758 2.00000 267 -0.7700 2.00000 268 -0.7306 2.00000 269 -0.6944 2.00000 270 -0.6901 2.00000 271 -0.6776 2.00000 272 -0.6656 2.00000 273 -0.6538 2.00000 274 -0.6379 2.00000 275 -0.5718 2.00000 276 -0.5484 2.00000 277 -0.5409 2.00000 278 -0.4673 2.00000 279 -0.3821 2.00000 280 -0.3495 2.00000 281 5.1857 0.00000 282 5.3821 0.00000 283 5.4333 0.00000 284 5.9688 0.00000 285 6.5054 0.00000 286 6.6552 0.00000 287 6.8529 0.00000 288 6.9091 0.00000 289 6.9833 0.00000 290 7.1379 0.00000 291 7.1435 0.00000 292 7.1501 0.00000 293 7.2150 0.00000 294 7.3386 0.00000 295 7.3389 0.00000 296 7.3876 0.00000 297 7.4081 0.00000 298 7.4547 0.00000 299 7.5015 0.00000 300 7.5316 0.00000 301 7.5592 0.00000 302 7.7082 0.00000 303 7.7439 0.00000 304 7.7603 0.00000 305 7.7660 0.00000 306 7.7735 0.00000 307 7.8251 0.00000 308 7.8734 0.00000 309 7.9315 0.00000 310 7.9323 0.00000 311 7.9402 0.00000 312 7.9649 0.00000 313 8.0345 0.00000 314 8.0436 0.00000 315 8.0600 0.00000 316 8.1168 0.00000 317 8.1363 0.00000 318 8.1511 0.00000 319 8.1550 0.00000 320 8.2346 0.00000 321 8.2360 0.00000 322 8.2432 0.00000 323 8.3898 0.00000 324 8.4302 0.00000 325 8.4373 0.00000 326 8.4515 0.00000 327 8.4568 0.00000 328 8.4689 0.00000 329 8.5386 0.00000 330 8.5788 0.00000 331 8.6090 0.00000 332 8.6533 0.00000 333 8.6705 0.00000 334 8.7744 0.00000 335 8.7752 0.00000 336 8.7984 0.00000 337 8.8047 0.00000 338 8.8197 0.00000 339 8.8216 0.00000 340 8.8464 0.00000 341 8.8699 0.00000 342 8.9070 0.00000 343 8.9112 0.00000 344 9.0312 0.00000 345 9.0573 0.00000 346 9.0589 0.00000 347 9.0784 0.00000 348 9.0845 0.00000 349 9.1109 0.00000 350 9.2184 0.00000 351 9.2229 0.00000 352 9.2901 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0275 2.00000 2 -28.0275 2.00000 3 -27.6210 2.00000 4 -27.6208 2.00000 5 -27.5416 2.00000 6 -27.5416 2.00000 7 -27.5351 2.00000 8 -27.5350 2.00000 9 -23.5152 2.00000 10 -23.5057 2.00000 11 -23.4438 2.00000 12 -23.4405 2.00000 13 -23.1006 2.00000 14 -23.0953 2.00000 15 -23.0430 2.00000 16 -23.0383 2.00000 17 -20.0324 2.00000 18 -20.0111 2.00000 19 -19.9180 2.00000 20 -19.8888 2.00000 21 -19.8159 2.00000 22 -19.8084 2.00000 23 -19.7466 2.00000 24 -19.7413 2.00000 25 -19.6680 2.00000 26 -19.6504 2.00000 27 -19.6327 2.00000 28 -19.6284 2.00000 29 -19.5811 2.00000 30 -19.5758 2.00000 31 -19.5725 2.00000 32 -19.5547 2.00000 33 -19.5478 2.00000 34 -19.5101 2.00000 35 -19.5021 2.00000 36 -19.4770 2.00000 37 -19.3402 2.00000 38 -19.3167 2.00000 39 -19.2722 2.00000 40 -19.2721 2.00000 41 -19.2608 2.00000 42 -19.2510 2.00000 43 -19.2234 2.00000 44 -19.2176 2.00000 45 -19.2147 2.00000 46 -19.1805 2.00000 47 -19.1417 2.00000 48 -19.1395 2.00000 49 -19.1158 2.00000 50 -19.0896 2.00000 51 -18.9389 2.00000 52 -18.8985 2.00000 53 -18.8974 2.00000 54 -18.8869 2.00000 55 -18.8535 2.00000 56 -18.8338 2.00000 57 -18.8305 2.00000 58 -18.8294 2.00000 59 -18.7858 2.00000 60 -18.7702 2.00000 61 -18.7321 2.00000 62 -18.7148 2.00000 63 -13.4520 2.00000 64 -13.4515 2.00000 65 -12.9046 2.00000 66 -12.8989 2.00000 67 -12.8603 2.00000 68 -12.8592 2.00000 69 -12.7557 2.00000 70 -12.7515 2.00000 71 -11.5419 2.00000 72 -11.5413 2.00000 73 -11.5323 2.00000 74 -11.5305 2.00000 75 -11.5020 2.00000 76 -11.5014 2.00000 77 -11.1678 2.00000 78 -11.1613 2.00000 79 -11.1398 2.00000 80 -11.1392 2.00000 81 -11.1313 2.00000 82 -11.1285 2.00000 83 -11.1159 2.00000 84 -11.1135 2.00000 85 -11.0884 2.00000 86 -11.0873 2.00000 87 -11.0644 2.00000 88 -11.0593 2.00000 89 -11.0374 2.00000 90 -11.0350 2.00000 91 -11.0349 2.00000 92 -11.0323 2.00000 93 -11.0239 2.00000 94 -11.0215 2.00000 95 -9.5074 2.00000 96 -9.3188 2.00000 97 -9.2870 2.00000 98 -9.1084 2.00000 99 -9.0302 2.00000 100 -8.8293 2.00000 101 -8.8292 2.00000 102 -8.6757 2.00000 103 -8.0808 2.00000 104 -8.0153 2.00000 105 -7.8802 2.00000 106 -7.7291 2.00000 107 -7.7217 2.00000 108 -7.7010 2.00000 109 -7.6740 2.00000 110 -7.6491 2.00000 111 -7.6055 2.00000 112 -7.5236 2.00000 113 -7.4934 2.00000 114 -7.4703 2.00000 115 -7.4418 2.00000 116 -7.4329 2.00000 117 -7.3933 2.00000 118 -7.3331 2.00000 119 -7.3331 2.00000 120 -7.3080 2.00000 121 -7.2740 2.00000 122 -7.2178 2.00000 123 -7.1262 2.00000 124 -7.0966 2.00000 125 -7.0345 2.00000 126 -6.9350 2.00000 127 -6.9327 2.00000 128 -6.9283 2.00000 129 -6.7477 2.00000 130 -6.7469 2.00000 131 -6.6612 2.00000 132 -6.6493 2.00000 133 -6.6249 2.00000 134 -6.6146 2.00000 135 -6.5738 2.00000 136 -6.5180 2.00000 137 -6.4259 2.00000 138 -6.3397 2.00000 139 -6.2783 2.00000 140 -6.2667 2.00000 141 -6.2555 2.00000 142 -6.1629 2.00000 143 -6.1366 2.00000 144 -6.1080 2.00000 145 -5.9225 2.00000 146 -5.9034 2.00000 147 -5.7266 2.00000 148 -5.6777 2.00000 149 -5.3872 2.00000 150 -5.3189 2.00000 151 -5.1787 2.00000 152 -5.1581 2.00000 153 -5.0031 2.00000 154 -4.9011 2.00000 155 -4.8686 2.00000 156 -4.7963 2.00000 157 -4.7808 2.00000 158 -4.7014 2.00000 159 -4.6807 2.00000 160 -4.6138 2.00000 161 -4.6107 2.00000 162 -4.5948 2.00000 163 -4.4886 2.00000 164 -4.3863 2.00000 165 -4.3267 2.00000 166 -4.2864 2.00000 167 -4.2441 2.00000 168 -4.2147 2.00000 169 -3.8465 2.00000 170 -3.8450 2.00000 171 -3.8045 2.00000 172 -3.7161 2.00000 173 -3.6386 2.00000 174 -3.6160 2.00000 175 -3.5512 2.00000 176 -3.4988 2.00000 177 -3.3893 2.00000 178 -3.3761 2.00000 179 -3.3687 2.00000 180 -3.2956 2.00000 181 -3.2892 2.00000 182 -3.2751 2.00000 183 -3.2242 2.00000 184 -3.2208 2.00000 185 -3.2158 2.00000 186 -3.1811 2.00000 187 -3.1596 2.00000 188 -3.1551 2.00000 189 -3.1534 2.00000 190 -3.1527 2.00000 191 -3.0741 2.00000 192 -3.0708 2.00000 193 -3.0309 2.00000 194 -2.9943 2.00000 195 -2.9218 2.00000 196 -2.9205 2.00000 197 -2.8823 2.00000 198 -2.8643 2.00000 199 -2.8209 2.00000 200 -2.7683 2.00000 201 -2.7580 2.00000 202 -2.6805 2.00000 203 -2.6084 2.00000 204 -2.5908 2.00000 205 -2.5902 2.00000 206 -2.5891 2.00000 207 -2.5167 2.00000 208 -2.5052 2.00000 209 -2.3793 2.00000 210 -2.3661 2.00000 211 -2.3408 2.00000 212 -2.3295 2.00000 213 -2.2515 2.00000 214 -2.2494 2.00000 215 -2.2202 2.00000 216 -2.1968 2.00000 217 -2.1672 2.00000 218 -2.0727 2.00000 219 -1.9973 2.00000 220 -1.9924 2.00000 221 -1.9544 2.00000 222 -1.9428 2.00000 223 -1.8731 2.00000 224 -1.7939 2.00000 225 -1.7667 2.00000 226 -1.7634 2.00000 227 -1.7606 2.00000 228 -1.7585 2.00000 229 -1.5795 2.00000 230 -1.5736 2.00000 231 -1.5580 2.00000 232 -1.5553 2.00000 233 -1.5336 2.00000 234 -1.5011 2.00000 235 -1.4387 2.00000 236 -1.4127 2.00000 237 -1.3793 2.00000 238 -1.3316 2.00000 239 -1.3019 2.00000 240 -1.2617 2.00000 241 -1.2398 2.00000 242 -1.2300 2.00000 243 -1.2290 2.00000 244 -1.2259 2.00000 245 -1.1852 2.00000 246 -1.1639 2.00000 247 -1.1183 2.00000 248 -1.0967 2.00000 249 -1.0957 2.00000 250 -1.0794 2.00000 251 -1.0388 2.00000 252 -1.0283 2.00000 253 -1.0222 2.00000 254 -0.9670 2.00000 255 -0.9566 2.00000 256 -0.9512 2.00000 257 -0.9507 2.00000 258 -0.9463 2.00000 259 -0.9090 2.00000 260 -0.9033 2.00000 261 -0.8805 2.00000 262 -0.8716 2.00000 263 -0.8519 2.00000 264 -0.8437 2.00000 265 -0.8329 2.00000 266 -0.8057 2.00000 267 -0.7729 2.00000 268 -0.7464 2.00000 269 -0.7355 2.00000 270 -0.7234 2.00000 271 -0.7120 2.00000 272 -0.6531 2.00000 273 -0.6373 2.00000 274 -0.6284 2.00000 275 -0.5620 2.00000 276 -0.5443 2.00000 277 -0.5220 2.00000 278 -0.4962 2.00000 279 -0.3794 2.00000 280 -0.3448 2.00000 281 5.2004 0.00000 282 5.4670 0.00000 283 6.2155 0.00000 284 6.2183 0.00000 285 6.3543 0.00000 286 6.3944 0.00000 287 6.5490 0.00000 288 6.7361 0.00000 289 6.7924 0.00000 290 6.8729 0.00000 291 7.0302 0.00000 292 7.0777 0.00000 293 7.1265 0.00000 294 7.1436 0.00000 295 7.2280 0.00000 296 7.2772 0.00000 297 7.3414 0.00000 298 7.3730 0.00000 299 7.4199 0.00000 300 7.5965 0.00000 301 7.6043 0.00000 302 7.6129 0.00000 303 7.7409 0.00000 304 7.7608 0.00000 305 7.7887 0.00000 306 7.8532 0.00000 307 7.8631 0.00000 308 7.9518 0.00000 309 7.9624 0.00000 310 8.0237 0.00000 311 8.0275 0.00000 312 8.0294 0.00000 313 8.0699 0.00000 314 8.0892 0.00000 315 8.1139 0.00000 316 8.1268 0.00000 317 8.2230 0.00000 318 8.2325 0.00000 319 8.2494 0.00000 320 8.2725 0.00000 321 8.3124 0.00000 322 8.3500 0.00000 323 8.3590 0.00000 324 8.3790 0.00000 325 8.5029 0.00000 326 8.5230 0.00000 327 8.5282 0.00000 328 8.5412 0.00000 329 8.5420 0.00000 330 8.5430 0.00000 331 8.6231 0.00000 332 8.7476 0.00000 333 8.7507 0.00000 334 8.7587 0.00000 335 8.7606 0.00000 336 8.7814 0.00000 337 8.7950 0.00000 338 8.8705 0.00000 339 8.8882 0.00000 340 8.9193 0.00000 341 8.9447 0.00000 342 8.9494 0.00000 343 8.9900 0.00000 344 9.0227 0.00000 345 9.0467 0.00000 346 9.0852 0.00000 347 9.1197 0.00000 348 9.1361 0.00000 349 9.1573 0.00000 350 9.1631 0.00000 351 9.2406 0.00000 352 9.2517 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0275 2.00000 2 -28.0275 2.00000 3 -27.6209 2.00000 4 -27.6209 2.00000 5 -27.5416 2.00000 6 -27.5416 2.00000 7 -27.5351 2.00000 8 -27.5351 2.00000 9 -23.5145 2.00000 10 -23.5066 2.00000 11 -23.4447 2.00000 12 -23.4397 2.00000 13 -23.1011 2.00000 14 -23.0947 2.00000 15 -23.0425 2.00000 16 -23.0389 2.00000 17 -20.0320 2.00000 18 -20.0118 2.00000 19 -19.9176 2.00000 20 -19.8900 2.00000 21 -19.8149 2.00000 22 -19.8077 2.00000 23 -19.7448 2.00000 24 -19.7447 2.00000 25 -19.6665 2.00000 26 -19.6513 2.00000 27 -19.6319 2.00000 28 -19.6301 2.00000 29 -19.5821 2.00000 30 -19.5776 2.00000 31 -19.5746 2.00000 32 -19.5514 2.00000 33 -19.5470 2.00000 34 -19.5070 2.00000 35 -19.5062 2.00000 36 -19.4763 2.00000 37 -19.3369 2.00000 38 -19.3198 2.00000 39 -19.2766 2.00000 40 -19.2673 2.00000 41 -19.2606 2.00000 42 -19.2525 2.00000 43 -19.2237 2.00000 44 -19.2215 2.00000 45 -19.2095 2.00000 46 -19.1836 2.00000 47 -19.1442 2.00000 48 -19.1354 2.00000 49 -19.1096 2.00000 50 -19.0950 2.00000 51 -18.9401 2.00000 52 -18.8987 2.00000 53 -18.8967 2.00000 54 -18.8872 2.00000 55 -18.8538 2.00000 56 -18.8332 2.00000 57 -18.8308 2.00000 58 -18.8289 2.00000 59 -18.7857 2.00000 60 -18.7705 2.00000 61 -18.7323 2.00000 62 -18.7149 2.00000 63 -13.4520 2.00000 64 -13.4515 2.00000 65 -12.9019 2.00000 66 -12.9018 2.00000 67 -12.8600 2.00000 68 -12.8593 2.00000 69 -12.7536 2.00000 70 -12.7534 2.00000 71 -11.5420 2.00000 72 -11.5415 2.00000 73 -11.5318 2.00000 74 -11.5310 2.00000 75 -11.5018 2.00000 76 -11.5015 2.00000 77 -11.1651 2.00000 78 -11.1650 2.00000 79 -11.1406 2.00000 80 -11.1403 2.00000 81 -11.1270 2.00000 82 -11.1266 2.00000 83 -11.1175 2.00000 84 -11.1166 2.00000 85 -11.0874 2.00000 86 -11.0874 2.00000 87 -11.0619 2.00000 88 -11.0617 2.00000 89 -11.0363 2.00000 90 -11.0360 2.00000 91 -11.0340 2.00000 92 -11.0338 2.00000 93 -11.0226 2.00000 94 -11.0224 2.00000 95 -9.5072 2.00000 96 -9.3186 2.00000 97 -9.2858 2.00000 98 -9.1115 2.00000 99 -9.0216 2.00000 100 -8.8409 2.00000 101 -8.8285 2.00000 102 -8.6721 2.00000 103 -8.0754 2.00000 104 -8.0204 2.00000 105 -7.8775 2.00000 106 -7.7370 2.00000 107 -7.7336 2.00000 108 -7.6901 2.00000 109 -7.6679 2.00000 110 -7.6346 2.00000 111 -7.5831 2.00000 112 -7.5783 2.00000 113 -7.5208 2.00000 114 -7.4566 2.00000 115 -7.4391 2.00000 116 -7.3854 2.00000 117 -7.3824 2.00000 118 -7.3650 2.00000 119 -7.3261 2.00000 120 -7.3064 2.00000 121 -7.2639 2.00000 122 -7.2174 2.00000 123 -7.1363 2.00000 124 -7.0793 2.00000 125 -7.0762 2.00000 126 -6.9266 2.00000 127 -6.9186 2.00000 128 -6.9050 2.00000 129 -6.7906 2.00000 130 -6.7407 2.00000 131 -6.6908 2.00000 132 -6.6733 2.00000 133 -6.6069 2.00000 134 -6.5858 2.00000 135 -6.5624 2.00000 136 -6.5334 2.00000 137 -6.4076 2.00000 138 -6.3090 2.00000 139 -6.3029 2.00000 140 -6.2657 2.00000 141 -6.2592 2.00000 142 -6.1536 2.00000 143 -6.1535 2.00000 144 -6.1073 2.00000 145 -5.9194 2.00000 146 -5.9055 2.00000 147 -5.7117 2.00000 148 -5.6941 2.00000 149 -5.3620 2.00000 150 -5.3280 2.00000 151 -5.1871 2.00000 152 -5.1770 2.00000 153 -4.9625 2.00000 154 -4.9579 2.00000 155 -4.8166 2.00000 156 -4.7950 2.00000 157 -4.7607 2.00000 158 -4.7442 2.00000 159 -4.6611 2.00000 160 -4.6280 2.00000 161 -4.6066 2.00000 162 -4.6003 2.00000 163 -4.4497 2.00000 164 -4.4388 2.00000 165 -4.3257 2.00000 166 -4.2935 2.00000 167 -4.2506 2.00000 168 -4.2077 2.00000 169 -3.8531 2.00000 170 -3.8458 2.00000 171 -3.8034 2.00000 172 -3.7066 2.00000 173 -3.6308 2.00000 174 -3.6253 2.00000 175 -3.5527 2.00000 176 -3.4879 2.00000 177 -3.3857 2.00000 178 -3.3771 2.00000 179 -3.3506 2.00000 180 -3.3239 2.00000 181 -3.2983 2.00000 182 -3.2719 2.00000 183 -3.2402 2.00000 184 -3.2350 2.00000 185 -3.2091 2.00000 186 -3.1785 2.00000 187 -3.1754 2.00000 188 -3.1404 2.00000 189 -3.1323 2.00000 190 -3.1262 2.00000 191 -3.0882 2.00000 192 -3.0553 2.00000 193 -3.0323 2.00000 194 -2.9948 2.00000 195 -2.9242 2.00000 196 -2.8957 2.00000 197 -2.8703 2.00000 198 -2.8651 2.00000 199 -2.7851 2.00000 200 -2.7804 2.00000 201 -2.7527 2.00000 202 -2.7505 2.00000 203 -2.6116 2.00000 204 -2.6102 2.00000 205 -2.5889 2.00000 206 -2.5704 2.00000 207 -2.5174 2.00000 208 -2.5075 2.00000 209 -2.3676 2.00000 210 -2.3410 2.00000 211 -2.3389 2.00000 212 -2.3304 2.00000 213 -2.2663 2.00000 214 -2.2585 2.00000 215 -2.2018 2.00000 216 -2.1981 2.00000 217 -2.1796 2.00000 218 -2.0895 2.00000 219 -2.0132 2.00000 220 -1.9861 2.00000 221 -1.9453 2.00000 222 -1.9354 2.00000 223 -1.8796 2.00000 224 -1.7872 2.00000 225 -1.7804 2.00000 226 -1.7767 2.00000 227 -1.7680 2.00000 228 -1.7522 2.00000 229 -1.5875 2.00000 230 -1.5680 2.00000 231 -1.5607 2.00000 232 -1.5507 2.00000 233 -1.5062 2.00000 234 -1.4957 2.00000 235 -1.4430 2.00000 236 -1.4086 2.00000 237 -1.3853 2.00000 238 -1.3405 2.00000 239 -1.3005 2.00000 240 -1.2549 2.00000 241 -1.2382 2.00000 242 -1.2336 2.00000 243 -1.2288 2.00000 244 -1.2243 2.00000 245 -1.1747 2.00000 246 -1.1668 2.00000 247 -1.1361 2.00000 248 -1.1000 2.00000 249 -1.0977 2.00000 250 -1.0692 2.00000 251 -1.0430 2.00000 252 -1.0353 2.00000 253 -1.0212 2.00000 254 -0.9786 2.00000 255 -0.9575 2.00000 256 -0.9520 2.00000 257 -0.9419 2.00000 258 -0.9326 2.00000 259 -0.9312 2.00000 260 -0.9111 2.00000 261 -0.8681 2.00000 262 -0.8602 2.00000 263 -0.8450 2.00000 264 -0.8333 2.00000 265 -0.8106 2.00000 266 -0.8033 2.00000 267 -0.7819 2.00000 268 -0.7387 2.00000 269 -0.7356 2.00000 270 -0.7221 2.00000 271 -0.7132 2.00000 272 -0.6595 2.00000 273 -0.6466 2.00000 274 -0.6374 2.00000 275 -0.5662 2.00000 276 -0.5609 2.00000 277 -0.5508 2.00000 278 -0.4360 2.00000 279 -0.3828 2.00000 280 -0.3670 2.00000 281 5.3776 0.00000 282 5.6896 0.00000 283 5.7769 0.00000 284 5.8720 0.00000 285 6.4139 0.00000 286 6.4598 0.00000 287 6.5816 0.00000 288 6.7081 0.00000 289 6.7667 0.00000 290 6.9027 0.00000 291 7.1123 0.00000 292 7.1225 0.00000 293 7.1234 0.00000 294 7.2452 0.00000 295 7.2578 0.00000 296 7.3899 0.00000 297 7.3907 0.00000 298 7.4701 0.00000 299 7.4904 0.00000 300 7.5341 0.00000 301 7.5818 0.00000 302 7.6567 0.00000 303 7.6801 0.00000 304 7.7895 0.00000 305 7.8364 0.00000 306 7.8416 0.00000 307 7.8636 0.00000 308 7.8956 0.00000 309 7.9205 0.00000 310 7.9489 0.00000 311 7.9952 0.00000 312 8.0040 0.00000 313 8.0621 0.00000 314 8.1053 0.00000 315 8.1100 0.00000 316 8.1331 0.00000 317 8.1728 0.00000 318 8.1873 0.00000 319 8.2432 0.00000 320 8.2700 0.00000 321 8.3655 0.00000 322 8.3735 0.00000 323 8.3878 0.00000 324 8.3979 0.00000 325 8.4453 0.00000 326 8.4598 0.00000 327 8.5069 0.00000 328 8.5083 0.00000 329 8.5614 0.00000 330 8.5746 0.00000 331 8.6179 0.00000 332 8.6502 0.00000 333 8.6778 0.00000 334 8.7182 0.00000 335 8.7583 0.00000 336 8.7674 0.00000 337 8.8161 0.00000 338 8.8377 0.00000 339 8.8553 0.00000 340 8.9484 0.00000 341 8.9511 0.00000 342 9.0070 0.00000 343 9.0136 0.00000 344 9.0323 0.00000 345 9.0827 0.00000 346 9.0996 0.00000 347 9.1517 0.00000 348 9.1525 0.00000 349 9.1630 0.00000 350 9.1779 0.00000 351 9.2140 0.00000 352 9.2886 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0275 2.00000 2 -28.0275 2.00000 3 -27.6210 2.00000 4 -27.6209 2.00000 5 -27.5416 2.00000 6 -27.5416 2.00000 7 -27.5351 2.00000 8 -27.5350 2.00000 9 -23.5137 2.00000 10 -23.5073 2.00000 11 -23.4455 2.00000 12 -23.4389 2.00000 13 -23.1017 2.00000 14 -23.0942 2.00000 15 -23.0420 2.00000 16 -23.0395 2.00000 17 -20.0332 2.00000 18 -20.0103 2.00000 19 -19.9182 2.00000 20 -19.8890 2.00000 21 -19.8140 2.00000 22 -19.8082 2.00000 23 -19.7466 2.00000 24 -19.7443 2.00000 25 -19.6650 2.00000 26 -19.6525 2.00000 27 -19.6313 2.00000 28 -19.6311 2.00000 29 -19.5799 2.00000 30 -19.5796 2.00000 31 -19.5762 2.00000 32 -19.5486 2.00000 33 -19.5478 2.00000 34 -19.5083 2.00000 35 -19.5064 2.00000 36 -19.4755 2.00000 37 -19.3328 2.00000 38 -19.3222 2.00000 39 -19.2826 2.00000 40 -19.2618 2.00000 41 -19.2610 2.00000 42 -19.2534 2.00000 43 -19.2246 2.00000 44 -19.2229 2.00000 45 -19.2049 2.00000 46 -19.1878 2.00000 47 -19.1474 2.00000 48 -19.1268 2.00000 49 -19.1066 2.00000 50 -19.1008 2.00000 51 -18.9393 2.00000 52 -18.8986 2.00000 53 -18.8978 2.00000 54 -18.8878 2.00000 55 -18.8543 2.00000 56 -18.8324 2.00000 57 -18.8311 2.00000 58 -18.8285 2.00000 59 -18.7852 2.00000 60 -18.7708 2.00000 61 -18.7326 2.00000 62 -18.7148 2.00000 63 -13.4525 2.00000 64 -13.4511 2.00000 65 -12.9041 2.00000 66 -12.8994 2.00000 67 -12.8613 2.00000 68 -12.8579 2.00000 69 -12.7557 2.00000 70 -12.7513 2.00000 71 -11.5421 2.00000 72 -11.5416 2.00000 73 -11.5331 2.00000 74 -11.5296 2.00000 75 -11.5018 2.00000 76 -11.5015 2.00000 77 -11.1676 2.00000 78 -11.1615 2.00000 79 -11.1402 2.00000 80 -11.1388 2.00000 81 -11.1321 2.00000 82 -11.1280 2.00000 83 -11.1152 2.00000 84 -11.1147 2.00000 85 -11.0882 2.00000 86 -11.0881 2.00000 87 -11.0646 2.00000 88 -11.0588 2.00000 89 -11.0377 2.00000 90 -11.0356 2.00000 91 -11.0346 2.00000 92 -11.0320 2.00000 93 -11.0238 2.00000 94 -11.0212 2.00000 95 -9.5067 2.00000 96 -9.3181 2.00000 97 -9.2838 2.00000 98 -9.1152 2.00000 99 -9.0145 2.00000 100 -8.8416 2.00000 101 -8.8383 2.00000 102 -8.6676 2.00000 103 -8.0808 2.00000 104 -8.0108 2.00000 105 -7.8764 2.00000 106 -7.7645 2.00000 107 -7.7241 2.00000 108 -7.6847 2.00000 109 -7.6595 2.00000 110 -7.6363 2.00000 111 -7.6235 2.00000 112 -7.5124 2.00000 113 -7.5096 2.00000 114 -7.4732 2.00000 115 -7.4416 2.00000 116 -7.4201 2.00000 117 -7.3766 2.00000 118 -7.3387 2.00000 119 -7.3257 2.00000 120 -7.3215 2.00000 121 -7.2623 2.00000 122 -7.1980 2.00000 123 -7.1608 2.00000 124 -7.1091 2.00000 125 -7.0314 2.00000 126 -6.9186 2.00000 127 -6.9146 2.00000 128 -6.9110 2.00000 129 -6.8117 2.00000 130 -6.7534 2.00000 131 -6.6569 2.00000 132 -6.6479 2.00000 133 -6.6478 2.00000 134 -6.6423 2.00000 135 -6.5365 2.00000 136 -6.5110 2.00000 137 -6.3964 2.00000 138 -6.3103 2.00000 139 -6.3015 2.00000 140 -6.2627 2.00000 141 -6.2603 2.00000 142 -6.1810 2.00000 143 -6.1326 2.00000 144 -6.1062 2.00000 145 -5.9358 2.00000 146 -5.8839 2.00000 147 -5.7146 2.00000 148 -5.7013 2.00000 149 -5.3747 2.00000 150 -5.2730 2.00000 151 -5.2236 2.00000 152 -5.1729 2.00000 153 -4.9873 2.00000 154 -4.9502 2.00000 155 -4.8433 2.00000 156 -4.7794 2.00000 157 -4.7699 2.00000 158 -4.6749 2.00000 159 -4.6722 2.00000 160 -4.6393 2.00000 161 -4.6165 2.00000 162 -4.5896 2.00000 163 -4.4966 2.00000 164 -4.4203 2.00000 165 -4.3191 2.00000 166 -4.3021 2.00000 167 -4.2469 2.00000 168 -4.2118 2.00000 169 -3.8544 2.00000 170 -3.8403 2.00000 171 -3.8130 2.00000 172 -3.7020 2.00000 173 -3.6406 2.00000 174 -3.6257 2.00000 175 -3.5125 2.00000 176 -3.4813 2.00000 177 -3.4047 2.00000 178 -3.3724 2.00000 179 -3.3533 2.00000 180 -3.3131 2.00000 181 -3.2997 2.00000 182 -3.2811 2.00000 183 -3.2637 2.00000 184 -3.2214 2.00000 185 -3.1939 2.00000 186 -3.1911 2.00000 187 -3.1460 2.00000 188 -3.1447 2.00000 189 -3.1220 2.00000 190 -3.1063 2.00000 191 -3.1029 2.00000 192 -3.0775 2.00000 193 -3.0235 2.00000 194 -3.0226 2.00000 195 -2.9367 2.00000 196 -2.9274 2.00000 197 -2.8610 2.00000 198 -2.8298 2.00000 199 -2.7798 2.00000 200 -2.7583 2.00000 201 -2.7533 2.00000 202 -2.7519 2.00000 203 -2.6211 2.00000 204 -2.6075 2.00000 205 -2.5941 2.00000 206 -2.5613 2.00000 207 -2.5114 2.00000 208 -2.4982 2.00000 209 -2.4064 2.00000 210 -2.3399 2.00000 211 -2.3335 2.00000 212 -2.3137 2.00000 213 -2.2802 2.00000 214 -2.2491 2.00000 215 -2.2172 2.00000 216 -2.1830 2.00000 217 -2.1671 2.00000 218 -2.1047 2.00000 219 -1.9964 2.00000 220 -1.9818 2.00000 221 -1.9684 2.00000 222 -1.9417 2.00000 223 -1.8829 2.00000 224 -1.8115 2.00000 225 -1.7774 2.00000 226 -1.7670 2.00000 227 -1.7668 2.00000 228 -1.7619 2.00000 229 -1.5805 2.00000 230 -1.5612 2.00000 231 -1.5602 2.00000 232 -1.5556 2.00000 233 -1.4959 2.00000 234 -1.4900 2.00000 235 -1.4344 2.00000 236 -1.4068 2.00000 237 -1.3864 2.00000 238 -1.3256 2.00000 239 -1.2911 2.00000 240 -1.2837 2.00000 241 -1.2626 2.00000 242 -1.2593 2.00000 243 -1.2359 2.00000 244 -1.2108 2.00000 245 -1.1882 2.00000 246 -1.1811 2.00000 247 -1.1308 2.00000 248 -1.1138 2.00000 249 -1.0876 2.00000 250 -1.0477 2.00000 251 -1.0433 2.00000 252 -1.0174 2.00000 253 -1.0062 2.00000 254 -0.9574 2.00000 255 -0.9574 2.00000 256 -0.9552 2.00000 257 -0.9311 2.00000 258 -0.9121 2.00000 259 -0.9045 2.00000 260 -0.9020 2.00000 261 -0.8924 2.00000 262 -0.8909 2.00000 263 -0.8839 2.00000 264 -0.8426 2.00000 265 -0.8203 2.00000 266 -0.7827 2.00000 267 -0.7775 2.00000 268 -0.7407 2.00000 269 -0.7185 2.00000 270 -0.7062 2.00000 271 -0.6972 2.00000 272 -0.6902 2.00000 273 -0.6466 2.00000 274 -0.6372 2.00000 275 -0.5762 2.00000 276 -0.5670 2.00000 277 -0.5437 2.00000 278 -0.4651 2.00000 279 -0.3713 2.00000 280 -0.3518 2.00000 281 5.4660 0.00000 282 5.7180 0.00000 283 5.9361 0.00000 284 5.9500 0.00000 285 6.0597 0.00000 286 6.2180 0.00000 287 6.3282 0.00000 288 6.7414 0.00000 289 6.9941 0.00000 290 6.9999 0.00000 291 7.1446 0.00000 292 7.1933 0.00000 293 7.2193 0.00000 294 7.2530 0.00000 295 7.3351 0.00000 296 7.3843 0.00000 297 7.4038 0.00000 298 7.4463 0.00000 299 7.4562 0.00000 300 7.5644 0.00000 301 7.6410 0.00000 302 7.6467 0.00000 303 7.7374 0.00000 304 7.7449 0.00000 305 7.7879 0.00000 306 7.8343 0.00000 307 7.8526 0.00000 308 7.8830 0.00000 309 7.9469 0.00000 310 7.9486 0.00000 311 7.9925 0.00000 312 8.0371 0.00000 313 8.0753 0.00000 314 8.0774 0.00000 315 8.1350 0.00000 316 8.1534 0.00000 317 8.1855 0.00000 318 8.1954 0.00000 319 8.2157 0.00000 320 8.2217 0.00000 321 8.2914 0.00000 322 8.3167 0.00000 323 8.3483 0.00000 324 8.3606 0.00000 325 8.4309 0.00000 326 8.4365 0.00000 327 8.4649 0.00000 328 8.5464 0.00000 329 8.5542 0.00000 330 8.6501 0.00000 331 8.6537 0.00000 332 8.7094 0.00000 333 8.7335 0.00000 334 8.7391 0.00000 335 8.7681 0.00000 336 8.7776 0.00000 337 8.7955 0.00000 338 8.8604 0.00000 339 8.8840 0.00000 340 8.8893 0.00000 341 8.9297 0.00000 342 8.9335 0.00000 343 8.9784 0.00000 344 9.0200 0.00000 345 9.0464 0.00000 346 9.0763 0.00000 347 9.1759 0.00000 348 9.1906 0.00000 349 9.2024 0.00000 350 9.2115 0.00000 351 9.2403 0.00000 352 9.2873 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.722 0.142 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.142 -2.155 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.737 0.000 -0.000 -16.491 0.000 -0.000 -0.001 -0.001 0.000 -16.739 0.001 0.000 -16.493 0.001 -0.001 -0.001 -0.000 0.001 -16.738 -0.000 0.001 -16.492 -0.000 -0.000 -16.491 0.000 -0.000 -16.241 0.000 -0.000 -0.001 -0.001 0.000 -16.493 0.001 0.000 -16.243 0.001 -0.001 -0.001 -0.000 0.001 -16.492 -0.000 0.001 -16.243 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.018 -0.024 0.000 0.019 0.024 0.000 0.000 0.000 -0.000 0.000 -0.006 0.222 0.000 0.090 0.018 0.000 -0.078 -0.005 0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 3.369 0.000 0.000 -1.342 0.000 0.000 0.034 0.011 0.000 0.000 0.000 -0.018 0.090 0.000 3.260 -0.005 0.000 -1.261 0.012 0.000 0.000 0.034 -0.015 -0.007 -0.024 0.018 0.000 -0.005 3.288 0.000 0.012 -1.281 0.000 0.000 -0.019 -0.010 -0.008 0.000 0.000 -1.342 0.000 0.000 1.327 0.000 -0.000 -0.027 -0.009 0.000 0.000 0.000 0.019 -0.078 0.000 -1.261 0.012 0.000 1.272 -0.019 0.000 0.000 -0.028 0.015 0.006 0.024 -0.005 0.000 0.012 -1.281 -0.000 -0.019 1.284 0.000 0.000 0.015 0.009 0.009 0.000 0.000 0.034 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.011 0.000 0.000 -0.009 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.001 0.000 0.034 -0.019 0.000 -0.028 0.015 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.015 -0.010 0.000 0.015 0.009 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.007 -0.008 0.000 0.006 0.009 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2992015 Edisp (eV): -12.66060 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1158.78088 1158.78088 1158.78088 Ewald -5335.00519 -8302.93989 -7348.95475 0.00000 -0.00000 425.61611 Hartree 5899.63112 3871.27165 4318.14611 -0.00001 0.00010 280.05214 E(xc) -2509.66459 -2514.13435 -2511.35375 0.00014 0.00002 1.24533 Local -8850.85612 -4057.50588 -5272.77766 0.00181 -0.00010 -678.32173 n-local -688.33967 -696.44681 -689.09472 -0.01471 -0.00062 -1.43908 augment 157.22724 169.89046 156.85258 -0.00221 0.00016 -1.03049 Kinetic 10182.42886 10385.62285 10201.70479 0.06243 0.00048 -25.79832 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.76162 -14.72299 -13.46638 -0.00000 0.00000 0.26721 ------------------------------------------------------------------------------------- Total 0.44090 -0.18408 -0.16291 0.00000 0.00000 0.59117 in kB 0.47406 -0.19793 -0.17516 0.00000 0.00000 0.63563 external pressure = 0.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1490.13 direct lattice vectors reciprocal lattice vectors 19.715105823 0.000000000 -0.115074043 0.050749706 -0.062435714 0.004656405 9.857552911 8.008237125 -0.057537022 0.000000000 0.124871427 0.000000000 -0.866438296 0.000000000 9.443227149 0.000618430 0.000000000 0.105952744 length of vectors 19.715441655 12.700650446 9.482892718 0.080594250 0.124871427 0.105954549 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.129E+03 0.959E-05 0.526E+02 0.128E+03 0.595E-11 -.531E+02 0.563E+00 0.000E+00 0.523E+00 -.224E-02 0.144E-06 -.264E-02 0.129E+03 -.959E-05 -.526E+02 -.128E+03 -.390E-11 0.531E+02 -.563E+00 0.000E+00 -.523E+00 0.224E-02 -.144E-06 0.264E-02 -.132E+03 -.533E-05 0.542E+02 0.131E+03 0.162E-10 -.546E+02 0.841E+00 0.847E-21 0.391E+00 0.625E-02 -.521E-07 0.488E-02 0.132E+03 0.533E-05 -.542E+02 -.131E+03 -.262E-11 0.546E+02 -.841E+00 -.847E-21 -.391E+00 -.625E-02 0.521E-07 -.488E-02 -.340E+02 -.766E+02 -.654E+02 0.334E+02 0.760E+02 0.660E+02 0.458E+00 0.621E+00 -.491E+00 0.778E-03 -.148E-02 -.176E-02 0.340E+02 -.766E+02 0.654E+02 -.334E+02 0.760E+02 -.660E+02 -.458E+00 0.621E+00 0.491E+00 -.778E-03 -.148E-02 0.176E-02 0.340E+02 0.766E+02 0.654E+02 -.334E+02 -.760E+02 -.660E+02 -.458E+00 -.621E+00 0.491E+00 -.778E-03 0.148E-02 0.176E-02 -.340E+02 0.766E+02 -.654E+02 0.334E+02 -.760E+02 0.660E+02 0.458E+00 -.621E+00 -.491E+00 0.778E-03 0.148E-02 -.176E-02 -.680E-12 -.613E-13 -.208E-11 -.154E-12 0.243E-12 0.164E-12 0.145E-27 0.000E+00 0.000E+00 0.536E-12 0.602E-12 -.804E-12 0.453E-13 0.684E-13 0.715E-13 0.270E-11 -.847E-11 -.264E-11 -.631E-28 0.000E+00 0.000E+00 -.444E-12 0.212E-12 0.779E-12 -.660E-13 -.355E-13 -.208E-13 0.241E-11 0.325E-11 -.818E-12 0.000E+00 0.000E+00 -.404E-27 0.666E-12 0.154E-11 0.344E-12 -.431E-12 -.309E-12 0.189E-11 0.195E-11 -.339E-11 -.121E-11 0.000E+00 0.000E+00 0.000E+00 -.121E-11 0.149E-12 -.556E-12 -.209E+01 0.240E+01 0.576E+01 0.202E+01 -.230E+01 -.631E+01 0.788E-01 -.910E-01 0.495E+00 0.342E-03 0.107E-02 0.137E-02 0.209E+01 0.240E+01 -.576E+01 -.202E+01 -.230E+01 0.631E+01 -.788E-01 -.910E-01 -.495E+00 -.342E-03 0.107E-02 -.137E-02 0.209E+01 -.240E+01 -.576E+01 -.202E+01 0.230E+01 0.631E+01 -.788E-01 0.910E-01 -.495E+00 -.342E-03 -.107E-02 -.137E-02 -.209E+01 -.240E+01 0.576E+01 0.202E+01 0.230E+01 -.631E+01 0.788E-01 0.910E-01 0.495E+00 0.342E-03 -.107E-02 0.137E-02 -.593E+02 0.781E-01 -.229E+01 0.583E+02 -.159E+01 0.328E+01 0.105E+01 0.156E+01 -.103E+01 -.292E-03 0.225E-03 0.445E-03 0.593E+02 0.781E-01 0.229E+01 -.583E+02 -.159E+01 -.328E+01 -.105E+01 0.156E+01 0.103E+01 0.292E-03 0.225E-03 -.445E-03 0.593E+02 -.781E-01 0.229E+01 -.583E+02 0.159E+01 -.328E+01 -.105E+01 -.156E+01 0.103E+01 0.292E-03 -.225E-03 -.445E-03 -.593E+02 -.781E-01 -.229E+01 0.583E+02 0.159E+01 0.328E+01 0.105E+01 -.156E+01 -.103E+01 -.292E-03 -.225E-03 0.445E-03 0.418E+02 0.336E+01 0.102E+02 -.442E+02 -.264E+01 -.972E+01 0.239E+01 -.683E+00 -.455E+00 -.479E-02 0.347E-02 -.425E-02 -.418E+02 0.336E+01 -.102E+02 0.442E+02 -.264E+01 0.972E+01 -.239E+01 -.683E+00 0.455E+00 0.479E-02 0.347E-02 0.425E-02 -.418E+02 -.336E+01 -.102E+02 0.442E+02 0.264E+01 0.972E+01 -.239E+01 0.683E+00 0.455E+00 0.479E-02 -.347E-02 0.425E-02 0.418E+02 -.336E+01 0.102E+02 -.442E+02 0.264E+01 -.972E+01 0.239E+01 0.683E+00 -.455E+00 -.479E-02 -.347E-02 -.425E-02 0.201E+02 -.514E-05 -.559E+02 -.206E+02 -.248E-11 0.561E+02 0.433E+00 0.000E+00 -.245E+00 -.228E-02 0.646E-07 0.141E-01 -.201E+02 0.514E-05 0.559E+02 0.206E+02 0.221E-11 -.561E+02 -.433E+00 0.000E+00 0.245E+00 0.228E-02 -.646E-07 -.141E-01 0.294E+02 -.546E-05 0.783E+02 -.299E+02 -.588E-11 -.789E+02 0.490E+00 -.542E-19 0.666E+00 0.350E-03 0.189E-06 0.148E-01 -.294E+02 0.546E-05 -.783E+02 0.299E+02 0.115E-10 0.789E+02 -.490E+00 0.542E-19 -.666E+00 -.350E-03 -.189E-06 -.148E-01 0.210E+02 -.808E+02 0.308E+02 -.212E+02 0.810E+02 -.312E+02 0.221E+00 -.134E+00 0.334E+00 0.779E-03 0.235E-02 -.722E-03 -.210E+02 -.808E+02 -.308E+02 0.212E+02 0.810E+02 0.312E+02 -.221E+00 -.134E+00 -.334E+00 -.778E-03 0.235E-02 0.722E-03 -.210E+02 0.808E+02 -.308E+02 0.212E+02 -.810E+02 0.312E+02 -.221E+00 0.134E+00 -.334E+00 -.779E-03 -.235E-02 0.722E-03 0.210E+02 0.808E+02 0.308E+02 -.212E+02 -.810E+02 -.312E+02 0.221E+00 0.134E+00 0.334E+00 0.778E-03 -.235E-02 -.722E-03 0.299E+02 -.212E+03 0.976E+02 -.398E+02 0.248E+03 -.117E+03 0.989E+01 -.353E+02 0.198E+02 0.122E-02 0.381E-02 -.244E-02 -.299E+02 -.212E+03 -.976E+02 0.398E+02 0.248E+03 0.117E+03 -.989E+01 -.353E+02 -.198E+02 -.122E-02 0.381E-02 0.244E-02 -.299E+02 0.212E+03 -.976E+02 0.398E+02 -.248E+03 0.117E+03 -.989E+01 0.353E+02 -.198E+02 -.122E-02 -.381E-02 0.244E-02 0.299E+02 0.212E+03 0.976E+02 -.398E+02 -.248E+03 -.117E+03 0.989E+01 0.353E+02 0.198E+02 0.122E-02 -.381E-02 -.244E-02 0.196E+01 0.223E+03 0.118E+03 -.110E+02 -.258E+03 -.140E+03 0.910E+01 0.354E+02 0.222E+02 -.185E-02 0.249E-02 0.497E-02 -.196E+01 0.223E+03 -.118E+03 0.110E+02 -.258E+03 0.140E+03 -.910E+01 0.354E+02 -.222E+02 0.185E-02 0.249E-02 -.497E-02 -.196E+01 -.223E+03 -.118E+03 0.110E+02 0.258E+03 0.140E+03 -.910E+01 -.354E+02 -.222E+02 0.185E-02 -.249E-02 -.497E-02 0.196E+01 -.223E+03 0.118E+03 -.110E+02 0.258E+03 -.140E+03 0.910E+01 -.354E+02 0.222E+02 -.185E-02 -.249E-02 0.497E-02 0.329E+02 0.141E+01 -.240E+03 -.472E+02 -.210E+01 0.282E+03 0.144E+02 0.649E+00 -.418E+02 0.245E-02 0.271E-02 -.333E-02 -.329E+02 0.141E+01 0.240E+03 0.472E+02 -.210E+01 -.282E+03 -.144E+02 0.649E+00 0.418E+02 -.245E-02 0.271E-02 0.333E-02 -.329E+02 -.141E+01 0.240E+03 0.472E+02 0.210E+01 -.282E+03 -.144E+02 -.649E+00 0.418E+02 -.245E-02 -.271E-02 0.333E-02 0.329E+02 -.141E+01 -.240E+03 -.472E+02 0.210E+01 0.282E+03 0.144E+02 -.649E+00 -.418E+02 0.245E-02 -.271E-02 -.333E-02 -.142E+02 -.202E+03 0.107E+03 0.593E+01 0.236E+03 -.125E+03 0.835E+01 -.339E+02 0.177E+02 0.236E-02 -.408E-02 0.275E-02 0.142E+02 -.202E+03 -.107E+03 -.593E+01 0.236E+03 0.125E+03 -.835E+01 -.339E+02 -.177E+02 -.236E-02 -.408E-02 -.275E-02 0.142E+02 0.202E+03 -.107E+03 -.593E+01 -.236E+03 0.125E+03 -.835E+01 0.339E+02 -.177E+02 -.236E-02 0.408E-02 -.275E-02 -.142E+02 0.202E+03 0.107E+03 0.593E+01 -.236E+03 -.125E+03 0.835E+01 0.339E+02 0.177E+02 0.236E-02 0.408E-02 0.275E-02 0.203E+02 0.198E+03 0.109E+03 -.311E+02 -.232E+03 -.127E+03 0.108E+02 0.334E+02 0.181E+02 0.371E-02 -.198E-02 0.364E-02 -.203E+02 0.198E+03 -.109E+03 0.311E+02 -.232E+03 0.127E+03 -.108E+02 0.334E+02 -.181E+02 -.371E-02 -.198E-02 -.364E-02 -.203E+02 -.198E+03 -.109E+03 0.311E+02 0.232E+03 0.127E+03 -.108E+02 -.334E+02 -.181E+02 -.371E-02 0.198E-02 -.364E-02 0.203E+02 -.198E+03 0.109E+03 -.311E+02 0.232E+03 -.127E+03 0.108E+02 -.334E+02 0.181E+02 0.371E-02 0.198E-02 0.364E-02 0.338E+02 -.107E+01 -.216E+03 -.459E+02 0.235E+01 0.255E+03 0.121E+02 -.125E+01 -.385E+02 0.325E-02 0.519E-02 0.957E-02 -.338E+02 -.107E+01 0.216E+03 0.459E+02 0.235E+01 -.255E+03 -.121E+02 -.125E+01 0.385E+02 -.324E-02 0.519E-02 -.957E-02 -.338E+02 0.107E+01 0.216E+03 0.459E+02 -.235E+01 -.255E+03 -.121E+02 0.125E+01 0.385E+02 -.325E-02 -.519E-02 -.957E-02 0.338E+02 0.107E+01 -.216E+03 -.459E+02 -.235E+01 0.255E+03 0.121E+02 0.125E+01 -.385E+02 0.324E-02 -.519E-02 0.957E-02 -.247E+03 -.490E+02 -.967E+01 0.288E+03 0.556E+02 0.134E+02 -.405E+02 -.663E+01 -.374E+01 -.818E-02 0.941E-03 0.156E-03 0.247E+03 -.490E+02 0.967E+01 -.288E+03 0.556E+02 -.134E+02 0.405E+02 -.663E+01 0.374E+01 0.818E-02 0.942E-03 -.156E-03 0.247E+03 0.490E+02 0.967E+01 -.288E+03 -.556E+02 -.134E+02 0.405E+02 0.663E+01 0.374E+01 0.818E-02 -.941E-03 -.156E-03 -.247E+03 0.490E+02 -.967E+01 0.288E+03 -.556E+02 0.134E+02 -.405E+02 0.663E+01 -.374E+01 -.818E-02 -.942E-03 0.156E-03 -.270E+03 0.180E+02 0.234E+00 0.317E+03 -.190E+02 0.401E+00 -.470E+02 0.960E+00 -.635E+00 0.633E-02 0.289E-02 0.209E-02 0.270E+03 0.180E+02 -.234E+00 -.317E+03 -.190E+02 -.401E+00 0.470E+02 0.960E+00 0.635E+00 -.633E-02 0.289E-02 -.209E-02 0.270E+03 -.180E+02 -.234E+00 -.317E+03 0.190E+02 -.401E+00 0.470E+02 -.960E+00 0.635E+00 -.633E-02 -.289E-02 -.209E-02 -.270E+03 -.180E+02 0.234E+00 0.317E+03 0.190E+02 0.401E+00 -.470E+02 -.960E+00 -.635E+00 0.633E-02 -.289E-02 0.209E-02 -.200E+01 0.937E-05 -.115E+03 -.117E+02 0.906E-12 0.815E+02 0.137E+02 -.271E-19 0.332E+02 -.660E-02 -.203E-06 0.847E-02 0.200E+01 -.937E-05 0.115E+03 0.117E+02 -.118E-10 -.815E+02 -.137E+02 0.271E-19 -.332E+02 0.660E-02 0.203E-06 -.847E-02 0.203E+01 0.466E-05 -.111E+03 -.689E+01 0.621E-11 0.781E+02 0.487E+01 -.271E-19 0.326E+02 0.414E-02 0.119E-06 -.103E-02 -.203E+01 -.466E-05 0.111E+03 0.689E+01 -.406E-11 -.781E+02 -.487E+01 0.271E-19 -.326E+02 -.414E-02 -.119E-06 0.103E-02 0.229E+02 0.540E+02 0.918E+00 -.277E+02 -.219E+02 -.112E+02 0.486E+01 -.321E+02 0.102E+02 0.310E-02 0.157E-03 0.125E-03 -.229E+02 0.540E+02 -.918E+00 0.277E+02 -.219E+02 0.112E+02 -.486E+01 -.321E+02 -.102E+02 -.310E-02 0.157E-03 -.125E-03 -.229E+02 -.540E+02 -.918E+00 0.277E+02 0.219E+02 0.112E+02 -.486E+01 0.321E+02 -.102E+02 -.310E-02 -.157E-03 -.125E-03 0.229E+02 -.540E+02 0.918E+00 -.277E+02 0.219E+02 -.112E+02 0.486E+01 0.321E+02 0.102E+02 0.310E-02 -.157E-03 0.125E-03 0.181E+02 -.105E+03 0.154E+03 -.532E+02 0.981E+02 -.172E+03 0.352E+02 0.660E+01 0.189E+02 0.131E-02 0.361E-02 0.441E-02 -.181E+02 -.105E+03 -.154E+03 0.532E+02 0.981E+02 0.172E+03 -.352E+02 0.660E+01 -.189E+02 -.131E-02 0.361E-02 -.441E-02 -.181E+02 0.105E+03 -.154E+03 0.532E+02 -.981E+02 0.172E+03 -.352E+02 -.660E+01 -.189E+02 -.131E-02 -.361E-02 -.441E-02 0.181E+02 0.105E+03 0.154E+03 -.532E+02 -.981E+02 -.172E+03 0.352E+02 -.660E+01 0.189E+02 0.131E-02 -.361E-02 0.441E-02 0.245E+02 0.128E+03 0.626E+02 -.618E+02 -.118E+03 -.572E+02 0.373E+02 -.918E+01 -.541E+01 0.869E-02 0.139E-01 -.232E-01 -.245E+02 0.128E+03 -.626E+02 0.618E+02 -.118E+03 0.572E+02 -.373E+02 -.918E+01 0.541E+01 -.869E-02 0.139E-01 0.232E-01 -.245E+02 -.128E+03 -.626E+02 0.618E+02 0.118E+03 0.572E+02 -.373E+02 0.918E+01 0.541E+01 -.869E-02 -.139E-01 0.232E-01 0.245E+02 -.128E+03 0.626E+02 -.618E+02 0.118E+03 -.572E+02 0.373E+02 0.918E+01 -.541E+01 0.869E-02 -.139E-01 -.232E-01 -.176E+02 0.353E+02 -.284E+02 0.385E+02 -.133E+02 0.410E+02 -.210E+02 -.221E+02 -.126E+02 -.942E-03 0.369E-02 0.412E-03 0.176E+02 0.353E+02 0.284E+02 -.385E+02 -.133E+02 -.410E+02 0.210E+02 -.221E+02 0.126E+02 0.942E-03 0.369E-02 -.412E-03 0.176E+02 -.353E+02 0.284E+02 -.385E+02 0.133E+02 -.410E+02 0.210E+02 0.221E+02 0.126E+02 0.942E-03 -.369E-02 -.412E-03 -.176E+02 -.353E+02 -.284E+02 0.385E+02 0.133E+02 0.410E+02 -.210E+02 0.221E+02 -.126E+02 -.942E-03 -.369E-02 0.412E-03 0.304E+02 0.161E-05 -.521E+02 -.586E+02 0.735E-12 0.294E+02 0.282E+02 0.000E+00 0.227E+02 0.107E-01 0.393E-06 -.186E-01 -.304E+02 -.161E-05 0.521E+02 0.586E+02 -.643E-12 -.294E+02 -.282E+02 0.000E+00 -.227E+02 -.107E-01 -.393E-06 0.186E-01 -.711E+02 -.225E-05 -.371E+02 0.789E+02 0.419E-12 0.387E+02 -.782E+01 -.169E-20 -.154E+01 0.821E-03 -.850E-07 0.901E-03 0.711E+02 0.225E-05 0.371E+02 -.789E+02 -.105E-11 -.387E+02 0.782E+01 0.169E-20 0.154E+01 -.821E-03 0.850E-07 -.901E-03 0.333E+02 0.129E-05 -.904E+02 -.374E+02 0.563E-12 0.978E+02 0.412E+01 0.000E+00 -.739E+01 0.320E-03 -.978E-08 0.202E-03 -.333E+02 -.129E-05 0.904E+02 0.374E+02 -.161E-11 -.978E+02 -.412E+01 0.000E+00 0.739E+01 -.320E-03 0.978E-08 -.202E-03 -.531E+02 0.459E-05 -.378E+02 0.598E+02 0.562E-12 0.405E+02 -.679E+01 -.169E-20 -.264E+01 0.361E-03 0.256E-07 -.503E-03 0.531E+02 -.459E-05 0.378E+02 -.598E+02 -.390E-12 -.405E+02 0.679E+01 0.169E-20 0.264E+01 -.361E-03 -.256E-07 0.503E-03 0.470E+02 0.988E-06 -.903E+02 -.520E+02 0.830E-12 0.971E+02 0.507E+01 -.424E-21 -.673E+01 0.312E-04 0.162E-07 -.157E-03 -.470E+02 -.988E-06 0.903E+02 0.520E+02 -.375E-12 -.971E+02 -.507E+01 0.424E-21 0.673E+01 -.312E-04 -.162E-07 0.157E-03 -.366E+02 0.275E+02 -.479E+02 0.410E+02 -.294E+02 0.531E+02 -.444E+01 0.194E+01 -.510E+01 0.422E-03 -.101E-03 0.116E-03 0.366E+02 0.275E+02 0.479E+02 -.410E+02 -.294E+02 -.531E+02 0.444E+01 0.194E+01 0.510E+01 -.422E-03 -.101E-03 -.116E-03 0.366E+02 -.275E+02 0.479E+02 -.410E+02 0.294E+02 -.531E+02 0.444E+01 -.194E+01 0.510E+01 -.422E-03 0.101E-03 -.116E-03 -.366E+02 -.275E+02 -.479E+02 0.410E+02 0.294E+02 0.531E+02 -.444E+01 -.194E+01 -.510E+01 0.422E-03 0.101E-03 0.116E-03 0.409E+02 0.657E+02 0.189E+02 -.451E+02 -.718E+02 -.206E+02 0.423E+01 0.611E+01 0.175E+01 0.412E-04 -.251E-03 -.566E-04 -.409E+02 0.657E+02 -.189E+02 0.451E+02 -.718E+02 0.206E+02 -.423E+01 0.611E+01 -.175E+01 -.413E-04 -.251E-03 0.566E-04 -.409E+02 -.657E+02 -.189E+02 0.451E+02 0.718E+02 0.206E+02 -.423E+01 -.611E+01 -.175E+01 -.412E-04 0.251E-03 0.566E-04 0.409E+02 -.657E+02 0.189E+02 -.451E+02 0.718E+02 -.206E+02 0.423E+01 -.611E+01 0.175E+01 0.413E-04 0.251E-03 -.566E-04 -.626E+02 -.182E+02 0.453E+02 0.695E+02 0.179E+02 -.488E+02 -.697E+01 0.331E+00 0.346E+01 0.632E-03 0.262E-03 0.199E-03 0.626E+02 -.182E+02 -.453E+02 -.695E+02 0.179E+02 0.488E+02 0.697E+01 0.331E+00 -.346E+01 -.632E-03 0.262E-03 -.199E-03 0.626E+02 0.182E+02 -.453E+02 -.695E+02 -.179E+02 0.488E+02 0.697E+01 -.331E+00 -.346E+01 -.632E-03 -.262E-03 -.199E-03 -.626E+02 0.182E+02 0.453E+02 0.695E+02 -.179E+02 -.488E+02 -.697E+01 -.331E+00 0.346E+01 0.632E-03 -.262E-03 0.199E-03 -.189E+02 -.451E+02 -.239E+02 0.202E+02 0.487E+02 0.308E+02 -.126E+01 -.353E+01 -.687E+01 0.220E-03 0.180E-03 0.594E-03 0.189E+02 -.451E+02 0.239E+02 -.202E+02 0.487E+02 -.308E+02 0.126E+01 -.353E+01 0.687E+01 -.220E-03 0.180E-03 -.594E-03 0.189E+02 0.451E+02 0.239E+02 -.202E+02 -.487E+02 -.308E+02 0.126E+01 0.353E+01 0.687E+01 -.220E-03 -.180E-03 -.594E-03 -.189E+02 0.451E+02 -.239E+02 0.202E+02 -.487E+02 0.308E+02 -.126E+01 0.353E+01 -.687E+01 0.220E-03 -.180E-03 0.594E-03 -.434E+02 0.188E+02 0.628E+02 0.477E+02 -.174E+02 -.696E+02 -.432E+01 -.152E+01 0.688E+01 0.179E-03 0.853E-03 -.634E-03 0.434E+02 0.188E+02 -.628E+02 -.477E+02 -.174E+02 0.696E+02 0.432E+01 -.152E+01 -.688E+01 -.179E-03 0.852E-03 0.635E-03 0.434E+02 -.188E+02 -.628E+02 -.477E+02 0.174E+02 0.696E+02 0.432E+01 0.152E+01 -.688E+01 -.179E-03 -.853E-03 0.634E-03 -.434E+02 -.188E+02 0.628E+02 0.477E+02 0.174E+02 -.696E+02 -.432E+01 0.152E+01 0.688E+01 0.179E-03 -.852E-03 -.635E-03 -.418E+02 0.602E+02 -.218E+02 0.460E+02 -.653E+02 0.265E+02 -.416E+01 0.510E+01 -.487E+01 0.159E-02 -.480E-03 -.522E-03 0.418E+02 0.602E+02 0.218E+02 -.460E+02 -.653E+02 -.265E+02 0.416E+01 0.510E+01 0.487E+01 -.159E-02 -.480E-03 0.522E-03 0.418E+02 -.602E+02 0.218E+02 -.460E+02 0.653E+02 -.265E+02 0.416E+01 -.510E+01 0.487E+01 -.159E-02 0.480E-03 0.522E-03 -.418E+02 -.602E+02 -.218E+02 0.460E+02 0.653E+02 0.265E+02 -.416E+01 -.510E+01 -.487E+01 0.159E-02 0.480E-03 -.522E-03 -.172E+01 0.803E+02 -.417E+01 0.233E+01 -.880E+02 0.372E+01 -.647E+00 0.765E+01 0.444E+00 0.152E-03 0.188E-03 0.283E-03 0.172E+01 0.803E+02 0.417E+01 -.233E+01 -.880E+02 -.372E+01 0.647E+00 0.765E+01 -.444E+00 -.152E-03 0.188E-03 -.283E-03 0.172E+01 -.803E+02 0.417E+01 -.233E+01 0.880E+02 -.372E+01 0.647E+00 -.765E+01 -.444E+00 -.152E-03 -.188E-03 -.283E-03 -.172E+01 -.803E+02 -.417E+01 0.233E+01 0.880E+02 0.372E+01 -.647E+00 -.765E+01 0.444E+00 0.152E-03 -.188E-03 0.283E-03 0.441E+02 -.105E+02 0.216E+02 -.507E+02 0.122E+02 -.255E+02 0.658E+01 -.173E+01 0.388E+01 0.380E-03 0.288E-03 0.443E-03 -.441E+02 -.105E+02 -.216E+02 0.507E+02 0.122E+02 0.255E+02 -.658E+01 -.173E+01 -.388E+01 -.380E-03 0.288E-03 -.443E-03 -.441E+02 0.105E+02 -.216E+02 0.507E+02 -.122E+02 0.255E+02 -.658E+01 0.173E+01 -.388E+01 -.380E-03 -.288E-03 -.443E-03 0.441E+02 0.105E+02 0.216E+02 -.507E+02 -.122E+02 -.255E+02 0.658E+01 0.173E+01 0.388E+01 0.380E-03 -.288E-03 0.443E-03 -.592E+02 0.309E-05 0.168E+02 0.662E+02 0.166E-12 -.193E+02 -.698E+01 0.000E+00 0.254E+01 -.118E-02 0.430E-07 -.521E-03 0.592E+02 -.309E-05 -.168E+02 -.662E+02 -.133E-12 0.193E+02 0.698E+01 0.000E+00 -.254E+01 0.118E-02 -.430E-07 0.521E-03 0.127E+02 0.356E-06 -.799E+02 -.131E+02 -.146E-12 0.881E+02 0.386E+00 0.000E+00 -.812E+01 0.353E-03 0.113E-07 0.483E-03 -.127E+02 -.356E-06 0.799E+02 0.131E+02 0.194E-12 -.881E+02 -.386E+00 0.000E+00 0.812E+01 -.353E-03 -.113E-07 -.483E-03 ----------------------------------------------------------------------------------------------- -.131E-09 -.121E-09 0.183E-09 0.924E-13 0.294E-12 -.469E-12 -.111E-15 0.444E-15 0.888E-14 -.234E-12 0.214E-10 -.127E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35462 0.00000 3.86553 0.010917 0.000000 0.007029 5.49404 0.00000 5.46262 -0.010917 0.000000 -0.007029 2.97448 0.00000 8.83004 -0.015677 0.000000 0.019783 15.87419 0.00000 0.49811 0.015677 0.000000 -0.019783 22.83676 4.94694 7.81302 0.002015 -0.008174 0.007368 15.72701 4.94694 1.40006 -0.002015 -0.008174 -0.007368 5.86946 3.06130 1.45760 -0.002015 0.008174 -0.007368 12.97921 3.06130 7.87055 0.002015 0.008174 0.007368 9.42433 0.00000 4.66408 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.49556 4.00412 4.69285 0.000000 0.000000 0.000000 14.35311 4.00412 4.63531 0.000000 0.000000 0.000000 19.52958 4.00834 2.18846 0.011116 -0.020980 -0.040946 19.03419 4.00834 7.02462 -0.011116 -0.020980 0.040946 9.17664 3.99989 7.08215 -0.011116 0.020980 0.040946 9.67203 3.99989 2.24600 0.011116 0.020980 -0.040946 21.16450 5.28945 4.76256 0.055191 0.038048 -0.020214 17.39928 5.28945 4.45052 -0.055191 0.038048 0.020214 7.54172 2.71879 4.50806 -0.055191 -0.038048 0.020214 11.30695 2.71879 4.82010 0.055191 -0.038048 -0.020214 16.91635 2.72950 9.21787 -0.019985 0.031517 0.017693 21.64742 2.72950 -0.00479 0.019985 0.031517 -0.017693 11.78987 5.27874 0.05274 0.019985 -0.031517 -0.017693 7.05880 5.27874 9.27541 -0.019985 -0.031517 0.017693 3.81564 0.00000 2.61430 0.004164 0.000000 -0.005587 15.03303 0.00000 6.71385 -0.004164 0.000000 0.005587 2.21812 0.00000 5.81296 -0.006790 0.000000 -0.002726 16.63055 0.00000 3.51519 0.006790 0.000000 0.002726 23.20921 6.22775 1.13278 -0.017678 0.004577 -0.015446 15.35456 6.22775 8.08030 0.017678 0.004577 0.015446 5.49701 1.78049 8.13784 0.017678 -0.004577 0.015446 13.35166 1.78049 1.19032 -0.017678 -0.004577 -0.015446 20.31066 3.84664 8.57798 -0.057911 0.044045 -0.005665 18.25311 3.84664 0.63510 0.057911 0.044045 0.005665 8.39556 4.16159 0.69264 0.057911 -0.044045 0.005665 10.45311 4.16159 8.63552 -0.057911 -0.044045 -0.005665 20.74124 4.16320 3.89318 0.059223 0.019422 0.082912 17.82254 4.16320 5.31990 -0.059223 0.019422 -0.082912 7.96498 3.84504 5.37744 -0.059223 -0.019422 -0.082912 10.88368 3.84504 3.95072 0.059223 -0.019422 0.082912 20.59022 5.13418 6.11098 -0.009562 -0.017734 -0.024932 17.97355 5.13418 3.10210 0.009562 -0.017734 0.024932 8.11600 2.87405 3.15964 0.009562 0.017734 0.024932 10.73267 2.87405 6.16852 -0.009562 0.017734 -0.024932 20.72264 6.58610 4.14430 -0.010490 0.031750 0.003934 17.84114 6.58610 5.06878 0.010490 0.031750 -0.003934 7.98358 1.42214 5.12631 0.010490 -0.031750 -0.003934 10.86509 1.42214 4.20184 -0.010490 -0.031750 0.003934 20.27412 1.43579 8.87762 -0.081892 -0.093956 -0.000502 18.28966 1.43579 0.33546 0.081892 -0.093956 0.000502 8.43210 6.57244 0.39300 0.081892 0.093956 0.000502 10.41657 6.57244 8.93516 -0.081892 0.093956 -0.000502 21.12180 2.93649 1.38005 -0.047565 0.029328 0.043004 17.44198 2.93649 7.83303 0.047565 0.029328 -0.043004 7.58443 5.07175 7.89056 0.047565 -0.029328 -0.043004 11.26424 5.07175 1.43759 -0.047565 -0.029328 0.043004 22.65246 5.36127 4.85920 -0.093761 -0.048963 -0.033726 15.91131 5.36127 4.35387 0.093761 -0.048963 0.033726 6.05376 2.64697 4.41141 0.093761 0.048963 0.033726 12.79491 2.64697 4.91674 -0.093761 0.048963 -0.033726 3.40162 2.69419 0.12340 0.134694 -0.013938 0.030157 15.44705 2.69419 9.20475 -0.134694 -0.013938 -0.030157 25.30460 5.31404 9.14722 -0.134694 0.013938 -0.030157 13.25917 5.31404 0.06586 0.134694 0.013938 0.030157 0.66314 0.00000 1.97568 0.060518 0.000000 0.009169 18.18553 0.00000 7.35248 -0.060518 0.000000 -0.009169 9.96275 0.00000 6.62243 0.014268 0.000000 -0.024335 8.88592 0.00000 2.70572 -0.014268 0.000000 0.024335 3.61129 2.74827 6.08721 -0.036272 -0.003582 -0.038200 15.23737 2.74827 3.24094 0.036272 -0.003582 0.038200 25.09493 5.25996 3.18340 0.036272 0.003582 0.038200 13.46885 5.25996 6.02968 -0.036272 0.003582 -0.038200 20.23487 5.83404 1.51656 0.035003 -0.020952 0.029703 18.32891 5.83404 7.69652 -0.035003 -0.020952 -0.029703 8.47135 2.17420 7.75405 -0.035003 0.020952 -0.029703 10.37731 2.17420 1.57410 0.035003 0.020952 0.029703 19.74576 2.29848 6.07351 0.049922 0.006632 0.004703 18.81801 2.29848 3.13956 -0.049922 0.006632 -0.004703 8.96046 5.70976 3.19710 -0.049922 -0.006632 -0.004703 9.88821 5.70976 6.13105 0.049922 -0.006632 0.004703 3.58565 2.99772 3.17480 -0.035434 -0.005172 -0.020648 15.26301 2.99772 6.15335 0.035434 -0.005172 0.020648 25.12057 5.01051 6.09581 0.035434 0.005172 0.020648 13.44321 5.01051 3.11727 -0.035434 0.005172 -0.020648 12.26083 0.00000 7.83154 0.009940 0.000000 0.023994 6.58784 0.00000 1.49661 -0.009940 0.000000 -0.023994 1.62589 0.00000 2.18299 -0.058643 0.000000 -0.002905 17.22278 0.00000 7.14516 0.058643 0.000000 0.002905 0.20140 0.00000 2.83021 -0.017784 0.000000 -0.004731 18.64727 0.00000 6.49794 0.017784 0.000000 0.004731 10.88952 0.00000 7.00016 -0.033417 0.000000 -0.007738 7.95915 0.00000 2.32799 0.033417 0.000000 0.007738 9.38226 0.00000 7.40202 0.007528 0.000000 -0.001738 9.46640 0.00000 1.92613 -0.007528 0.000000 0.001738 4.24133 2.44923 6.81205 0.005280 -0.008222 0.030461 14.60734 2.44923 2.51610 -0.005280 -0.008222 -0.030461 24.46489 5.55901 2.45857 -0.005280 0.008222 -0.030461 14.09888 5.55901 6.75451 0.005280 0.008222 0.030461 3.07441 1.94273 5.86926 0.017055 0.018795 0.002678 15.77426 1.94273 3.45889 -0.017055 0.018795 -0.002678 25.63181 6.06551 3.40135 -0.017055 -0.018795 -0.002678 12.93196 6.06551 5.81173 0.017055 -0.018795 0.002678 21.13174 5.79493 1.09932 -0.018968 -0.009582 -0.025367 17.43204 5.79493 8.11376 0.018968 -0.009582 0.025367 7.57448 2.21331 8.17130 0.018968 0.009582 0.025367 11.27418 2.21331 1.15686 -0.018968 0.009582 -0.025367 20.41503 6.27625 2.38273 -0.021441 0.005540 -0.010045 18.14874 6.27625 6.83035 0.021441 0.005540 0.010045 8.29119 1.73198 6.88788 0.021441 -0.005540 0.010045 10.55748 1.73198 2.44027 -0.021441 -0.005540 -0.010045 20.27921 2.46918 5.26989 -0.028259 -0.025125 0.039132 18.28456 2.46918 3.94318 0.028259 -0.025125 -0.039132 8.42701 5.53906 4.00072 0.028259 0.025125 -0.039132 10.42166 5.53906 5.32743 -0.028259 0.025125 0.039132 20.26528 1.69084 6.64267 -0.016120 0.048302 -0.085421 18.29850 1.69084 2.57040 0.016120 0.048302 0.085421 8.44095 6.31740 2.62794 0.016120 -0.048302 0.085421 10.40772 6.31740 6.70021 -0.016120 -0.048302 -0.085421 3.66111 2.01247 3.11167 -0.005003 0.006497 0.000101 15.18755 2.01247 6.21649 0.005003 0.006497 -0.000101 25.04511 5.99577 6.15895 0.005003 -0.006497 -0.000101 13.51867 5.99577 3.05413 -0.005003 -0.006497 0.000101 22.46690 3.20403 2.56653 0.022884 -0.018248 0.010053 16.09688 3.20403 6.64655 -0.022884 -0.018248 -0.010053 6.23932 4.80421 6.70408 -0.022884 0.018248 -0.010053 12.60934 4.80421 2.62407 0.022884 0.018248 0.010053 13.20504 0.00000 7.52140 0.018803 0.000000 0.004101 5.64363 0.00000 1.80675 -0.018803 0.000000 -0.004101 12.24319 0.00000 8.81266 -0.007008 0.000000 0.017274 6.60548 0.00000 0.51549 0.007008 0.000000 -0.017274 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2446038806 eV energy without entropy= -689.2446038806 energy(sigma->0) = -689.24460388 d Force = 0.2917034E-02[ 0.265E-02, 0.319E-02] d Energy = 0.2844263E-02 0.728E-04 d Force =-0.1653377E+01[-0.165E+01,-0.165E+01] d Ewald =-0.2731073E+01 0.108E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002844 1 .order -0.002812 -0.003112 -0.002512 (g-gl).g = 0.213E-01 g.g = 0.310E-01 gl.gl = 0.134E-01 g(Force) = 0.308E-01 g(Stress)= 0.194E-03 ortho = 0.369E-03 gamma = 1.59063 trial = 0.09846 opt step = 0.39386 (harmonic = 0.51053) maximal distance =0.03752350 next E = -689.249828 (d E = -0.00807) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9165997E-02 (-0.1288848E+01) number of electron 560.0000019 magnetization augmentation part 35.1263757 magnetization free energy = -0.676574835991E+03 energy without entropy= -0.676574835991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.2526853E-01 (-0.2711225E-01) number of electron 560.0000019 magnetization augmentation part 35.1160360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8638 0.8638 free energy = -0.676600104516E+03 energy without entropy= -0.676600104516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7639500E-03 (-0.4221301E-03) number of electron 560.0000019 magnetization augmentation part 35.1122552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6218 0.9870 2.2566 free energy = -0.676599340566E+03 energy without entropy= -0.676599340566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1708751E-03 (-0.4772806E-03) number of electron 560.0000019 magnetization augmentation part 35.1131581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 2.3670 0.9844 0.7925 free energy = -0.676599511441E+03 energy without entropy= -0.676599511441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.7258059E-05 (-0.7608055E-04) number of electron 560.0000019 magnetization augmentation part 35.1133413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3532 2.5056 1.0514 1.0514 0.8043 free energy = -0.676599518699E+03 energy without entropy= -0.676599518699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2025141E-04 (-0.1550277E-04) number of electron 560.0000019 magnetization augmentation part 35.1130985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3175 2.4797 1.1674 1.1674 0.8864 0.8864 free energy = -0.676599498448E+03 energy without entropy= -0.676599498448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.7671479E-05 (-0.2807085E-05) number of electron 560.0000019 magnetization augmentation part 35.1130985 magnetization free energy = -0.676599490776E+03 energy without entropy= -0.676599490776E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3123 2 -35.3123 3 -34.8730 4 -34.8730 5 -34.8051 6 -34.8051 7 -34.8051 8 -34.8051 9 -38.9671 10 -38.8774 11 -38.8636 12 -38.8636 13 -38.8484 14 -38.8484 15 -38.8484 16 -38.8484 17 -95.0777 18 -95.0777 19 -95.0777 20 -95.0777 21 -94.6442 22 -94.6443 23 -94.6442 24 -94.6443 25 -93.7763 26 -93.7763 27 -93.2860 28 -93.2860 29 -93.1241 30 -93.1241 31 -93.1241 32 -93.1241 33 -74.2416 34 -74.2416 35 -74.2416 36 -74.2416 37 -74.6240 38 -74.6240 39 -74.6240 40 -74.6240 41 -74.5369 42 -74.5369 43 -74.5369 44 -74.5369 45 -74.7576 46 -74.7576 47 -74.7576 48 -74.7576 49 -74.3162 50 -74.3163 51 -74.3162 52 -74.3163 53 -74.3347 54 -74.3347 55 -74.3347 56 -74.3347 57 -74.6593 58 -74.6593 59 -74.6593 60 -74.6593 61 -73.9808 62 -73.9808 63 -73.9808 64 -73.9808 65 -74.9956 66 -74.9956 67 -74.7153 68 -74.7153 69 -74.9673 70 -74.9673 71 -74.9673 72 -74.9673 73 -74.6727 74 -74.6727 75 -74.6727 76 -74.6727 77 -75.2617 78 -75.2617 79 -75.2617 80 -75.2617 81 -74.9444 82 -74.9444 83 -74.9444 84 -74.9444 85 -75.0095 86 -75.0095 87 -38.5080 88 -38.5080 89 -38.9428 90 -38.9428 91 -37.8607 92 -37.8607 93 -38.7769 94 -38.7769 95 -38.0838 96 -38.0837 97 -38.0838 98 -38.0837 99 -38.4485 100 -38.4485 101 -38.4485 102 -38.4485 103 -38.0500 104 -38.0499 105 -38.0500 106 -38.0499 107 -38.3024 108 -38.3023 109 -38.3024 110 -38.3023 111 -38.8822 112 -38.8822 113 -38.8822 114 -38.8822 115 -38.8108 116 -38.8108 117 -38.8108 118 -38.8108 119 -38.4376 120 -38.4375 121 -38.4376 122 -38.4375 123 -38.2212 124 -38.2212 125 -38.2212 126 -38.2212 127 -38.4702 128 -38.4702 129 -38.6818 130 -38.6818 E-fermi : -0.0483 XC(G=0): -8.6565 alpha+bet : -7.9038 Fermi energy: -0.0483188794 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0358 2.00000 2 -28.0358 2.00000 3 -27.6178 2.00000 4 -27.6177 2.00000 5 -27.5442 2.00000 6 -27.5442 2.00000 7 -27.5376 2.00000 8 -27.5375 2.00000 9 -23.5325 2.00000 10 -23.5231 2.00000 11 -23.4613 2.00000 12 -23.4581 2.00000 13 -23.0813 2.00000 14 -23.0760 2.00000 15 -23.0240 2.00000 16 -23.0192 2.00000 17 -20.0173 2.00000 18 -19.9959 2.00000 19 -19.9085 2.00000 20 -19.8790 2.00000 21 -19.8290 2.00000 22 -19.8121 2.00000 23 -19.7536 2.00000 24 -19.7480 2.00000 25 -19.6757 2.00000 26 -19.6520 2.00000 27 -19.6364 2.00000 28 -19.6356 2.00000 29 -19.5817 2.00000 30 -19.5759 2.00000 31 -19.5684 2.00000 32 -19.5584 2.00000 33 -19.5462 2.00000 34 -19.5144 2.00000 35 -19.5024 2.00000 36 -19.4979 2.00000 37 -19.3550 2.00000 38 -19.3332 2.00000 39 -19.2893 2.00000 40 -19.2863 2.00000 41 -19.2623 2.00000 42 -19.2575 2.00000 43 -19.2227 2.00000 44 -19.2207 2.00000 45 -19.2140 2.00000 46 -19.2062 2.00000 47 -19.1641 2.00000 48 -19.1483 2.00000 49 -19.1197 2.00000 50 -19.1019 2.00000 51 -18.9272 2.00000 52 -18.8848 2.00000 53 -18.8823 2.00000 54 -18.8728 2.00000 55 -18.8470 2.00000 56 -18.8257 2.00000 57 -18.8214 2.00000 58 -18.8186 2.00000 59 -18.7766 2.00000 60 -18.7599 2.00000 61 -18.7221 2.00000 62 -18.7037 2.00000 63 -13.4511 2.00000 64 -13.4497 2.00000 65 -12.9117 2.00000 66 -12.9051 2.00000 67 -12.8801 2.00000 68 -12.8758 2.00000 69 -12.7630 2.00000 70 -12.7606 2.00000 71 -11.5491 2.00000 72 -11.5490 2.00000 73 -11.5408 2.00000 74 -11.5385 2.00000 75 -11.5073 2.00000 76 -11.5072 2.00000 77 -11.1652 2.00000 78 -11.1579 2.00000 79 -11.1413 2.00000 80 -11.1379 2.00000 81 -11.1287 2.00000 82 -11.1277 2.00000 83 -11.1159 2.00000 84 -11.1110 2.00000 85 -11.0897 2.00000 86 -11.0897 2.00000 87 -11.0667 2.00000 88 -11.0616 2.00000 89 -11.0410 2.00000 90 -11.0375 2.00000 91 -11.0361 2.00000 92 -11.0348 2.00000 93 -11.0261 2.00000 94 -11.0241 2.00000 95 -9.5412 2.00000 96 -9.3642 2.00000 97 -9.3217 2.00000 98 -9.1496 2.00000 99 -9.0110 2.00000 100 -8.7725 2.00000 101 -8.7721 2.00000 102 -8.6366 2.00000 103 -8.1235 2.00000 104 -7.9984 2.00000 105 -7.8191 2.00000 106 -7.7387 2.00000 107 -7.7213 2.00000 108 -7.7175 2.00000 109 -7.6790 2.00000 110 -7.6276 2.00000 111 -7.6094 2.00000 112 -7.5300 2.00000 113 -7.4930 2.00000 114 -7.4754 2.00000 115 -7.4754 2.00000 116 -7.4274 2.00000 117 -7.4208 2.00000 118 -7.3605 2.00000 119 -7.3584 2.00000 120 -7.3109 2.00000 121 -7.2521 2.00000 122 -7.2043 2.00000 123 -7.1522 2.00000 124 -7.1008 2.00000 125 -7.0530 2.00000 126 -6.9878 2.00000 127 -6.9695 2.00000 128 -6.8390 2.00000 129 -6.8219 2.00000 130 -6.7360 2.00000 131 -6.6726 2.00000 132 -6.6689 2.00000 133 -6.6683 2.00000 134 -6.6070 2.00000 135 -6.5715 2.00000 136 -6.5512 2.00000 137 -6.4000 2.00000 138 -6.3714 2.00000 139 -6.2938 2.00000 140 -6.2534 2.00000 141 -6.2296 2.00000 142 -6.1562 2.00000 143 -6.1096 2.00000 144 -6.0996 2.00000 145 -5.9128 2.00000 146 -5.9082 2.00000 147 -5.7245 2.00000 148 -5.6819 2.00000 149 -5.3885 2.00000 150 -5.3507 2.00000 151 -5.2040 2.00000 152 -5.1812 2.00000 153 -4.9731 2.00000 154 -4.8889 2.00000 155 -4.8858 2.00000 156 -4.7954 2.00000 157 -4.7611 2.00000 158 -4.7013 2.00000 159 -4.6957 2.00000 160 -4.5814 2.00000 161 -4.5747 2.00000 162 -4.5629 2.00000 163 -4.4660 2.00000 164 -4.4625 2.00000 165 -4.3481 2.00000 166 -4.3220 2.00000 167 -4.1598 2.00000 168 -4.1456 2.00000 169 -3.8705 2.00000 170 -3.7745 2.00000 171 -3.7618 2.00000 172 -3.7616 2.00000 173 -3.6875 2.00000 174 -3.6473 2.00000 175 -3.5785 2.00000 176 -3.5117 2.00000 177 -3.4981 2.00000 178 -3.4618 2.00000 179 -3.4426 2.00000 180 -3.3823 2.00000 181 -3.3057 2.00000 182 -3.2670 2.00000 183 -3.2513 2.00000 184 -3.2317 2.00000 185 -3.2308 2.00000 186 -3.2135 2.00000 187 -3.1789 2.00000 188 -3.1697 2.00000 189 -3.1178 2.00000 190 -3.1082 2.00000 191 -3.0990 2.00000 192 -3.0079 2.00000 193 -2.9854 2.00000 194 -2.9834 2.00000 195 -2.9012 2.00000 196 -2.8633 2.00000 197 -2.8315 2.00000 198 -2.8287 2.00000 199 -2.8020 2.00000 200 -2.7538 2.00000 201 -2.7378 2.00000 202 -2.7255 2.00000 203 -2.5726 2.00000 204 -2.5451 2.00000 205 -2.5409 2.00000 206 -2.5035 2.00000 207 -2.5007 2.00000 208 -2.4989 2.00000 209 -2.3820 2.00000 210 -2.3580 2.00000 211 -2.3313 2.00000 212 -2.3210 2.00000 213 -2.2698 2.00000 214 -2.2579 2.00000 215 -2.2378 2.00000 216 -2.2350 2.00000 217 -2.1549 2.00000 218 -2.1424 2.00000 219 -2.0472 2.00000 220 -2.0401 2.00000 221 -1.9734 2.00000 222 -1.9592 2.00000 223 -1.9037 2.00000 224 -1.7896 2.00000 225 -1.7838 2.00000 226 -1.7667 2.00000 227 -1.7368 2.00000 228 -1.7289 2.00000 229 -1.6095 2.00000 230 -1.6015 2.00000 231 -1.5728 2.00000 232 -1.5556 2.00000 233 -1.5240 2.00000 234 -1.5218 2.00000 235 -1.4066 2.00000 236 -1.4001 2.00000 237 -1.3887 2.00000 238 -1.3036 2.00000 239 -1.2982 2.00000 240 -1.2708 2.00000 241 -1.2567 2.00000 242 -1.2479 2.00000 243 -1.2400 2.00000 244 -1.2267 2.00000 245 -1.1880 2.00000 246 -1.1477 2.00000 247 -1.1352 2.00000 248 -1.1196 2.00000 249 -1.0988 2.00000 250 -1.0936 2.00000 251 -1.0886 2.00000 252 -1.0276 2.00000 253 -1.0133 2.00000 254 -0.9920 2.00000 255 -0.9610 2.00000 256 -0.9547 2.00000 257 -0.9518 2.00000 258 -0.9106 2.00000 259 -0.8872 2.00000 260 -0.8847 2.00000 261 -0.8786 2.00000 262 -0.8722 2.00000 263 -0.8434 2.00000 264 -0.8409 2.00000 265 -0.8393 2.00000 266 -0.8085 2.00000 267 -0.7755 2.00000 268 -0.7353 2.00000 269 -0.7032 2.00000 270 -0.6890 2.00000 271 -0.6783 2.00000 272 -0.6559 2.00000 273 -0.6470 2.00000 274 -0.6311 2.00000 275 -0.5657 2.00000 276 -0.5493 2.00000 277 -0.5089 2.00000 278 -0.5023 2.00000 279 -0.3815 2.00000 280 -0.3550 2.00000 281 4.6479 0.00000 282 5.7886 0.00000 283 5.9757 0.00000 284 6.2849 0.00000 285 6.3787 0.00000 286 6.5745 0.00000 287 6.6025 0.00000 288 6.7038 0.00000 289 6.8798 0.00000 290 6.9223 0.00000 291 7.1133 0.00000 292 7.1452 0.00000 293 7.1522 0.00000 294 7.2239 0.00000 295 7.3034 0.00000 296 7.3288 0.00000 297 7.3489 0.00000 298 7.3622 0.00000 299 7.6453 0.00000 300 7.6869 0.00000 301 7.7027 0.00000 302 7.7030 0.00000 303 7.7437 0.00000 304 7.7612 0.00000 305 7.8000 0.00000 306 7.8351 0.00000 307 7.8533 0.00000 308 7.8685 0.00000 309 7.8976 0.00000 310 7.9657 0.00000 311 7.9661 0.00000 312 8.0068 0.00000 313 8.0164 0.00000 314 8.0468 0.00000 315 8.0859 0.00000 316 8.1270 0.00000 317 8.1313 0.00000 318 8.1478 0.00000 319 8.1999 0.00000 320 8.2359 0.00000 321 8.2735 0.00000 322 8.2772 0.00000 323 8.3255 0.00000 324 8.4149 0.00000 325 8.4283 0.00000 326 8.4352 0.00000 327 8.4355 0.00000 328 8.4631 0.00000 329 8.5139 0.00000 330 8.5817 0.00000 331 8.6439 0.00000 332 8.6559 0.00000 333 8.6731 0.00000 334 8.6959 0.00000 335 8.7360 0.00000 336 8.7938 0.00000 337 8.7998 0.00000 338 8.8174 0.00000 339 8.9193 0.00000 340 8.9226 0.00000 341 8.9351 0.00000 342 8.9394 0.00000 343 8.9663 0.00000 344 8.9875 0.00000 345 9.0398 0.00000 346 9.1014 0.00000 347 9.1205 0.00000 348 9.1626 0.00000 349 9.1689 0.00000 350 9.1896 0.00000 351 9.2213 0.00000 352 9.2628 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0358 2.00000 2 -28.0358 2.00000 3 -27.6177 2.00000 4 -27.6177 2.00000 5 -27.5442 2.00000 6 -27.5442 2.00000 7 -27.5375 2.00000 8 -27.5375 2.00000 9 -23.5318 2.00000 10 -23.5239 2.00000 11 -23.4621 2.00000 12 -23.4573 2.00000 13 -23.0819 2.00000 14 -23.0754 2.00000 15 -23.0234 2.00000 16 -23.0198 2.00000 17 -20.0166 2.00000 18 -19.9967 2.00000 19 -19.9072 2.00000 20 -19.8809 2.00000 21 -19.8280 2.00000 22 -19.8113 2.00000 23 -19.7515 2.00000 24 -19.7511 2.00000 25 -19.6757 2.00000 26 -19.6482 2.00000 27 -19.6389 2.00000 28 -19.6369 2.00000 29 -19.5814 2.00000 30 -19.5773 2.00000 31 -19.5723 2.00000 32 -19.5598 2.00000 33 -19.5404 2.00000 34 -19.5109 2.00000 35 -19.5075 2.00000 36 -19.4960 2.00000 37 -19.3527 2.00000 38 -19.3351 2.00000 39 -19.2914 2.00000 40 -19.2842 2.00000 41 -19.2624 2.00000 42 -19.2586 2.00000 43 -19.2239 2.00000 44 -19.2203 2.00000 45 -19.2135 2.00000 46 -19.2072 2.00000 47 -19.1568 2.00000 48 -19.1528 2.00000 49 -19.1150 2.00000 50 -19.1069 2.00000 51 -18.9271 2.00000 52 -18.8853 2.00000 53 -18.8823 2.00000 54 -18.8732 2.00000 55 -18.8474 2.00000 56 -18.8249 2.00000 57 -18.8205 2.00000 58 -18.8190 2.00000 59 -18.7763 2.00000 60 -18.7601 2.00000 61 -18.7224 2.00000 62 -18.7036 2.00000 63 -13.4504 2.00000 64 -13.4503 2.00000 65 -12.9090 2.00000 66 -12.9081 2.00000 67 -12.8782 2.00000 68 -12.8775 2.00000 69 -12.7619 2.00000 70 -12.7614 2.00000 71 -11.5494 2.00000 72 -11.5489 2.00000 73 -11.5401 2.00000 74 -11.5392 2.00000 75 -11.5073 2.00000 76 -11.5072 2.00000 77 -11.1623 2.00000 78 -11.1622 2.00000 79 -11.1407 2.00000 80 -11.1405 2.00000 81 -11.1248 2.00000 82 -11.1243 2.00000 83 -11.1167 2.00000 84 -11.1157 2.00000 85 -11.0891 2.00000 86 -11.0891 2.00000 87 -11.0641 2.00000 88 -11.0640 2.00000 89 -11.0398 2.00000 90 -11.0393 2.00000 91 -11.0357 2.00000 92 -11.0355 2.00000 93 -11.0249 2.00000 94 -11.0249 2.00000 95 -9.5345 2.00000 96 -9.3766 2.00000 97 -9.3126 2.00000 98 -9.1696 2.00000 99 -8.9686 2.00000 100 -8.8219 2.00000 101 -8.7541 2.00000 102 -8.6326 2.00000 103 -8.1061 2.00000 104 -8.0236 2.00000 105 -7.8232 2.00000 106 -7.7328 2.00000 107 -7.7310 2.00000 108 -7.6893 2.00000 109 -7.6889 2.00000 110 -7.6281 2.00000 111 -7.5765 2.00000 112 -7.5718 2.00000 113 -7.5068 2.00000 114 -7.4636 2.00000 115 -7.4516 2.00000 116 -7.4236 2.00000 117 -7.3950 2.00000 118 -7.3777 2.00000 119 -7.3425 2.00000 120 -7.3383 2.00000 121 -7.2432 2.00000 122 -7.1792 2.00000 123 -7.1682 2.00000 124 -7.1219 2.00000 125 -7.0413 2.00000 126 -6.9888 2.00000 127 -6.9747 2.00000 128 -6.9457 2.00000 129 -6.7711 2.00000 130 -6.7202 2.00000 131 -6.6760 2.00000 132 -6.6676 2.00000 133 -6.6383 2.00000 134 -6.5882 2.00000 135 -6.5735 2.00000 136 -6.5480 2.00000 137 -6.4299 2.00000 138 -6.3586 2.00000 139 -6.3017 2.00000 140 -6.2453 2.00000 141 -6.2407 2.00000 142 -6.1579 2.00000 143 -6.1042 2.00000 144 -6.1018 2.00000 145 -5.9213 2.00000 146 -5.8992 2.00000 147 -5.7155 2.00000 148 -5.6903 2.00000 149 -5.3776 2.00000 150 -5.3578 2.00000 151 -5.2269 2.00000 152 -5.1782 2.00000 153 -4.9427 2.00000 154 -4.9260 2.00000 155 -4.8179 2.00000 156 -4.8113 2.00000 157 -4.7448 2.00000 158 -4.7258 2.00000 159 -4.6514 2.00000 160 -4.6273 2.00000 161 -4.5909 2.00000 162 -4.5587 2.00000 163 -4.4602 2.00000 164 -4.4545 2.00000 165 -4.3495 2.00000 166 -4.3427 2.00000 167 -4.1675 2.00000 168 -4.1407 2.00000 169 -3.8824 2.00000 170 -3.7875 2.00000 171 -3.7546 2.00000 172 -3.7452 2.00000 173 -3.6774 2.00000 174 -3.6586 2.00000 175 -3.5894 2.00000 176 -3.5414 2.00000 177 -3.4720 2.00000 178 -3.4703 2.00000 179 -3.4424 2.00000 180 -3.3977 2.00000 181 -3.3030 2.00000 182 -3.2542 2.00000 183 -3.2413 2.00000 184 -3.2349 2.00000 185 -3.2044 2.00000 186 -3.1884 2.00000 187 -3.1737 2.00000 188 -3.1643 2.00000 189 -3.1503 2.00000 190 -3.1093 2.00000 191 -3.0851 2.00000 192 -3.0123 2.00000 193 -3.0002 2.00000 194 -2.9668 2.00000 195 -2.9315 2.00000 196 -2.8699 2.00000 197 -2.8633 2.00000 198 -2.8059 2.00000 199 -2.7772 2.00000 200 -2.7427 2.00000 201 -2.7424 2.00000 202 -2.7144 2.00000 203 -2.5525 2.00000 204 -2.5439 2.00000 205 -2.5287 2.00000 206 -2.5259 2.00000 207 -2.5038 2.00000 208 -2.5012 2.00000 209 -2.3942 2.00000 210 -2.3527 2.00000 211 -2.3216 2.00000 212 -2.3200 2.00000 213 -2.2792 2.00000 214 -2.2611 2.00000 215 -2.2289 2.00000 216 -2.2249 2.00000 217 -2.1469 2.00000 218 -2.1368 2.00000 219 -2.1103 2.00000 220 -2.0210 2.00000 221 -1.9720 2.00000 222 -1.9643 2.00000 223 -1.8820 2.00000 224 -1.8005 2.00000 225 -1.7939 2.00000 226 -1.7492 2.00000 227 -1.7472 2.00000 228 -1.7349 2.00000 229 -1.6089 2.00000 230 -1.6060 2.00000 231 -1.5575 2.00000 232 -1.5511 2.00000 233 -1.5371 2.00000 234 -1.4884 2.00000 235 -1.4312 2.00000 236 -1.3985 2.00000 237 -1.3760 2.00000 238 -1.3163 2.00000 239 -1.3060 2.00000 240 -1.2649 2.00000 241 -1.2608 2.00000 242 -1.2459 2.00000 243 -1.2239 2.00000 244 -1.2201 2.00000 245 -1.1899 2.00000 246 -1.1627 2.00000 247 -1.1376 2.00000 248 -1.1216 2.00000 249 -1.1013 2.00000 250 -1.0781 2.00000 251 -1.0648 2.00000 252 -1.0538 2.00000 253 -1.0360 2.00000 254 -0.9873 2.00000 255 -0.9775 2.00000 256 -0.9473 2.00000 257 -0.9417 2.00000 258 -0.9272 2.00000 259 -0.9189 2.00000 260 -0.8872 2.00000 261 -0.8872 2.00000 262 -0.8521 2.00000 263 -0.8229 2.00000 264 -0.8151 2.00000 265 -0.8062 2.00000 266 -0.8006 2.00000 267 -0.7897 2.00000 268 -0.7378 2.00000 269 -0.7044 2.00000 270 -0.7009 2.00000 271 -0.6724 2.00000 272 -0.6640 2.00000 273 -0.6467 2.00000 274 -0.6446 2.00000 275 -0.5691 2.00000 276 -0.5563 2.00000 277 -0.5444 2.00000 278 -0.4374 2.00000 279 -0.3924 2.00000 280 -0.3733 2.00000 281 5.0057 0.00000 282 5.1626 0.00000 283 6.1045 0.00000 284 6.1559 0.00000 285 6.4231 0.00000 286 6.5717 0.00000 287 6.6069 0.00000 288 6.7872 0.00000 289 6.9553 0.00000 290 7.0978 0.00000 291 7.1019 0.00000 292 7.1726 0.00000 293 7.2517 0.00000 294 7.2585 0.00000 295 7.3143 0.00000 296 7.3812 0.00000 297 7.3996 0.00000 298 7.4773 0.00000 299 7.5469 0.00000 300 7.5659 0.00000 301 7.6156 0.00000 302 7.6698 0.00000 303 7.7067 0.00000 304 7.7427 0.00000 305 7.7726 0.00000 306 7.8002 0.00000 307 7.8850 0.00000 308 7.8920 0.00000 309 7.8980 0.00000 310 7.9063 0.00000 311 7.9682 0.00000 312 7.9783 0.00000 313 8.0235 0.00000 314 8.0238 0.00000 315 8.0685 0.00000 316 8.0904 0.00000 317 8.1454 0.00000 318 8.1727 0.00000 319 8.2111 0.00000 320 8.2503 0.00000 321 8.2723 0.00000 322 8.2798 0.00000 323 8.3346 0.00000 324 8.3809 0.00000 325 8.4046 0.00000 326 8.4348 0.00000 327 8.4410 0.00000 328 8.4570 0.00000 329 8.5192 0.00000 330 8.5465 0.00000 331 8.5886 0.00000 332 8.6079 0.00000 333 8.6491 0.00000 334 8.7271 0.00000 335 8.7381 0.00000 336 8.8205 0.00000 337 8.8288 0.00000 338 8.8425 0.00000 339 8.8892 0.00000 340 8.9230 0.00000 341 8.9465 0.00000 342 8.9531 0.00000 343 8.9652 0.00000 344 8.9970 0.00000 345 9.0268 0.00000 346 9.0552 0.00000 347 9.1305 0.00000 348 9.1501 0.00000 349 9.2020 0.00000 350 9.2035 0.00000 351 9.2326 0.00000 352 9.2912 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0358 2.00000 2 -28.0358 2.00000 3 -27.6178 2.00000 4 -27.6177 2.00000 5 -27.5442 2.00000 6 -27.5441 2.00000 7 -27.5376 2.00000 8 -27.5375 2.00000 9 -23.5310 2.00000 10 -23.5247 2.00000 11 -23.4630 2.00000 12 -23.4564 2.00000 13 -23.0824 2.00000 14 -23.0749 2.00000 15 -23.0228 2.00000 16 -23.0204 2.00000 17 -20.0180 2.00000 18 -19.9954 2.00000 19 -19.9078 2.00000 20 -19.8797 2.00000 21 -19.8271 2.00000 22 -19.8119 2.00000 23 -19.7527 2.00000 24 -19.7506 2.00000 25 -19.6760 2.00000 26 -19.6448 2.00000 27 -19.6404 2.00000 28 -19.6398 2.00000 29 -19.5796 2.00000 30 -19.5791 2.00000 31 -19.5757 2.00000 32 -19.5610 2.00000 33 -19.5343 2.00000 34 -19.5131 2.00000 35 -19.5086 2.00000 36 -19.4942 2.00000 37 -19.3488 2.00000 38 -19.3374 2.00000 39 -19.2975 2.00000 40 -19.2791 2.00000 41 -19.2634 2.00000 42 -19.2594 2.00000 43 -19.2234 2.00000 44 -19.2223 2.00000 45 -19.2127 2.00000 46 -19.2072 2.00000 47 -19.1563 2.00000 48 -19.1491 2.00000 49 -19.1131 2.00000 50 -19.1115 2.00000 51 -18.9270 2.00000 52 -18.8859 2.00000 53 -18.8815 2.00000 54 -18.8742 2.00000 55 -18.8477 2.00000 56 -18.8241 2.00000 57 -18.8198 2.00000 58 -18.8196 2.00000 59 -18.7761 2.00000 60 -18.7603 2.00000 61 -18.7228 2.00000 62 -18.7035 2.00000 63 -13.4512 2.00000 64 -13.4495 2.00000 65 -12.9118 2.00000 66 -12.9053 2.00000 67 -12.8794 2.00000 68 -12.8761 2.00000 69 -12.7633 2.00000 70 -12.7600 2.00000 71 -11.5499 2.00000 72 -11.5487 2.00000 73 -11.5399 2.00000 74 -11.5394 2.00000 75 -11.5074 2.00000 76 -11.5071 2.00000 77 -11.1649 2.00000 78 -11.1582 2.00000 79 -11.1417 2.00000 80 -11.1374 2.00000 81 -11.1297 2.00000 82 -11.1271 2.00000 83 -11.1154 2.00000 84 -11.1122 2.00000 85 -11.0906 2.00000 86 -11.0894 2.00000 87 -11.0668 2.00000 88 -11.0613 2.00000 89 -11.0416 2.00000 90 -11.0370 2.00000 91 -11.0369 2.00000 92 -11.0342 2.00000 93 -11.0260 2.00000 94 -11.0242 2.00000 95 -9.5394 2.00000 96 -9.3606 2.00000 97 -9.3147 2.00000 98 -9.1631 2.00000 99 -8.9810 2.00000 100 -8.8140 2.00000 101 -8.8092 2.00000 102 -8.5819 2.00000 103 -8.1142 2.00000 104 -8.0074 2.00000 105 -7.8287 2.00000 106 -7.7668 2.00000 107 -7.7212 2.00000 108 -7.6864 2.00000 109 -7.6837 2.00000 110 -7.6282 2.00000 111 -7.6279 2.00000 112 -7.5080 2.00000 113 -7.4823 2.00000 114 -7.4618 2.00000 115 -7.4617 2.00000 116 -7.4156 2.00000 117 -7.4040 2.00000 118 -7.3729 2.00000 119 -7.3437 2.00000 120 -7.3283 2.00000 121 -7.2427 2.00000 122 -7.2151 2.00000 123 -7.1946 2.00000 124 -7.1175 2.00000 125 -7.0510 2.00000 126 -6.9857 2.00000 127 -6.9421 2.00000 128 -6.8983 2.00000 129 -6.8514 2.00000 130 -6.7413 2.00000 131 -6.6560 2.00000 132 -6.6532 2.00000 133 -6.6337 2.00000 134 -6.5793 2.00000 135 -6.5639 2.00000 136 -6.5480 2.00000 137 -6.4024 2.00000 138 -6.4010 2.00000 139 -6.2988 2.00000 140 -6.2453 2.00000 141 -6.2364 2.00000 142 -6.1544 2.00000 143 -6.1134 2.00000 144 -6.0957 2.00000 145 -5.9315 2.00000 146 -5.8887 2.00000 147 -5.7063 2.00000 148 -5.6973 2.00000 149 -5.4081 2.00000 150 -5.3123 2.00000 151 -5.2483 2.00000 152 -5.1759 2.00000 153 -4.9739 2.00000 154 -4.9023 2.00000 155 -4.8241 2.00000 156 -4.7901 2.00000 157 -4.7369 2.00000 158 -4.6953 2.00000 159 -4.6547 2.00000 160 -4.6259 2.00000 161 -4.6184 2.00000 162 -4.5510 2.00000 163 -4.5300 2.00000 164 -4.3941 2.00000 165 -4.3615 2.00000 166 -4.3503 2.00000 167 -4.1720 2.00000 168 -4.1355 2.00000 169 -3.8976 2.00000 170 -3.7672 2.00000 171 -3.7608 2.00000 172 -3.7461 2.00000 173 -3.6883 2.00000 174 -3.6716 2.00000 175 -3.5484 2.00000 176 -3.5407 2.00000 177 -3.4940 2.00000 178 -3.4608 2.00000 179 -3.4259 2.00000 180 -3.4115 2.00000 181 -3.3121 2.00000 182 -3.2665 2.00000 183 -3.2656 2.00000 184 -3.2270 2.00000 185 -3.2046 2.00000 186 -3.1884 2.00000 187 -3.1696 2.00000 188 -3.1627 2.00000 189 -3.1139 2.00000 190 -3.1101 2.00000 191 -3.0885 2.00000 192 -3.0449 2.00000 193 -3.0078 2.00000 194 -2.9574 2.00000 195 -2.9010 2.00000 196 -2.8655 2.00000 197 -2.8368 2.00000 198 -2.7950 2.00000 199 -2.7910 2.00000 200 -2.7680 2.00000 201 -2.7179 2.00000 202 -2.7134 2.00000 203 -2.5760 2.00000 204 -2.5501 2.00000 205 -2.5342 2.00000 206 -2.5207 2.00000 207 -2.4992 2.00000 208 -2.4814 2.00000 209 -2.4075 2.00000 210 -2.3536 2.00000 211 -2.3395 2.00000 212 -2.2920 2.00000 213 -2.2887 2.00000 214 -2.2582 2.00000 215 -2.2234 2.00000 216 -2.2223 2.00000 217 -2.1766 2.00000 218 -2.1366 2.00000 219 -2.0506 2.00000 220 -2.0292 2.00000 221 -1.9828 2.00000 222 -1.9525 2.00000 223 -1.9050 2.00000 224 -1.8124 2.00000 225 -1.7965 2.00000 226 -1.7792 2.00000 227 -1.7395 2.00000 228 -1.7270 2.00000 229 -1.6121 2.00000 230 -1.5913 2.00000 231 -1.5616 2.00000 232 -1.5428 2.00000 233 -1.5421 2.00000 234 -1.4812 2.00000 235 -1.4200 2.00000 236 -1.4010 2.00000 237 -1.3929 2.00000 238 -1.3121 2.00000 239 -1.2940 2.00000 240 -1.2937 2.00000 241 -1.2758 2.00000 242 -1.2361 2.00000 243 -1.2331 2.00000 244 -1.2227 2.00000 245 -1.1803 2.00000 246 -1.1754 2.00000 247 -1.1331 2.00000 248 -1.1249 2.00000 249 -1.0964 2.00000 250 -1.0958 2.00000 251 -1.0539 2.00000 252 -1.0273 2.00000 253 -1.0116 2.00000 254 -1.0017 2.00000 255 -0.9584 2.00000 256 -0.9425 2.00000 257 -0.9424 2.00000 258 -0.9295 2.00000 259 -0.9272 2.00000 260 -0.9192 2.00000 261 -0.8794 2.00000 262 -0.8506 2.00000 263 -0.8389 2.00000 264 -0.8216 2.00000 265 -0.8192 2.00000 266 -0.7795 2.00000 267 -0.7758 2.00000 268 -0.7337 2.00000 269 -0.6976 2.00000 270 -0.6906 2.00000 271 -0.6757 2.00000 272 -0.6694 2.00000 273 -0.6569 2.00000 274 -0.6421 2.00000 275 -0.5760 2.00000 276 -0.5531 2.00000 277 -0.5406 2.00000 278 -0.4690 2.00000 279 -0.3876 2.00000 280 -0.3522 2.00000 281 5.1951 0.00000 282 5.3790 0.00000 283 5.4309 0.00000 284 5.9704 0.00000 285 6.5077 0.00000 286 6.6533 0.00000 287 6.8548 0.00000 288 6.9056 0.00000 289 6.9929 0.00000 290 7.1426 0.00000 291 7.1473 0.00000 292 7.1508 0.00000 293 7.2086 0.00000 294 7.3355 0.00000 295 7.3383 0.00000 296 7.3891 0.00000 297 7.4098 0.00000 298 7.4583 0.00000 299 7.5061 0.00000 300 7.5300 0.00000 301 7.5574 0.00000 302 7.7080 0.00000 303 7.7325 0.00000 304 7.7570 0.00000 305 7.7630 0.00000 306 7.7834 0.00000 307 7.8300 0.00000 308 7.8701 0.00000 309 7.9192 0.00000 310 7.9255 0.00000 311 7.9369 0.00000 312 7.9695 0.00000 313 8.0280 0.00000 314 8.0411 0.00000 315 8.0736 0.00000 316 8.1181 0.00000 317 8.1311 0.00000 318 8.1477 0.00000 319 8.1541 0.00000 320 8.2287 0.00000 321 8.2329 0.00000 322 8.2381 0.00000 323 8.3782 0.00000 324 8.4270 0.00000 325 8.4366 0.00000 326 8.4462 0.00000 327 8.4580 0.00000 328 8.4659 0.00000 329 8.5386 0.00000 330 8.5755 0.00000 331 8.6041 0.00000 332 8.6451 0.00000 333 8.6650 0.00000 334 8.7664 0.00000 335 8.7749 0.00000 336 8.7997 0.00000 337 8.8089 0.00000 338 8.8095 0.00000 339 8.8259 0.00000 340 8.8365 0.00000 341 8.8707 0.00000 342 8.9030 0.00000 343 8.9088 0.00000 344 9.0269 0.00000 345 9.0521 0.00000 346 9.0563 0.00000 347 9.0700 0.00000 348 9.0848 0.00000 349 9.1159 0.00000 350 9.2147 0.00000 351 9.2223 0.00000 352 9.2756 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0358 2.00000 2 -28.0358 2.00000 3 -27.6178 2.00000 4 -27.6177 2.00000 5 -27.5442 2.00000 6 -27.5441 2.00000 7 -27.5376 2.00000 8 -27.5375 2.00000 9 -23.5323 2.00000 10 -23.5229 2.00000 11 -23.4611 2.00000 12 -23.4580 2.00000 13 -23.0815 2.00000 14 -23.0762 2.00000 15 -23.0240 2.00000 16 -23.0193 2.00000 17 -20.0230 2.00000 18 -20.0022 2.00000 19 -19.9030 2.00000 20 -19.8732 2.00000 21 -19.8250 2.00000 22 -19.8169 2.00000 23 -19.7516 2.00000 24 -19.7456 2.00000 25 -19.6700 2.00000 26 -19.6532 2.00000 27 -19.6391 2.00000 28 -19.6350 2.00000 29 -19.5830 2.00000 30 -19.5754 2.00000 31 -19.5745 2.00000 32 -19.5568 2.00000 33 -19.5548 2.00000 34 -19.5128 2.00000 35 -19.5047 2.00000 36 -19.4828 2.00000 37 -19.3528 2.00000 38 -19.3324 2.00000 39 -19.2890 2.00000 40 -19.2864 2.00000 41 -19.2623 2.00000 42 -19.2575 2.00000 43 -19.2220 2.00000 44 -19.2215 2.00000 45 -19.2174 2.00000 46 -19.1932 2.00000 47 -19.1587 2.00000 48 -19.1488 2.00000 49 -19.1288 2.00000 50 -19.1071 2.00000 51 -18.9270 2.00000 52 -18.8858 2.00000 53 -18.8842 2.00000 54 -18.8752 2.00000 55 -18.8472 2.00000 56 -18.8255 2.00000 57 -18.8219 2.00000 58 -18.8211 2.00000 59 -18.7760 2.00000 60 -18.7592 2.00000 61 -18.7219 2.00000 62 -18.7035 2.00000 63 -13.4537 2.00000 64 -13.4533 2.00000 65 -12.9129 2.00000 66 -12.9071 2.00000 67 -12.8703 2.00000 68 -12.8693 2.00000 69 -12.7635 2.00000 70 -12.7593 2.00000 71 -11.5501 2.00000 72 -11.5496 2.00000 73 -11.5408 2.00000 74 -11.5390 2.00000 75 -11.5096 2.00000 76 -11.5090 2.00000 77 -11.1661 2.00000 78 -11.1589 2.00000 79 -11.1416 2.00000 80 -11.1383 2.00000 81 -11.1287 2.00000 82 -11.1275 2.00000 83 -11.1167 2.00000 84 -11.1123 2.00000 85 -11.0897 2.00000 86 -11.0897 2.00000 87 -11.0669 2.00000 88 -11.0617 2.00000 89 -11.0399 2.00000 90 -11.0378 2.00000 91 -11.0376 2.00000 92 -11.0349 2.00000 93 -11.0263 2.00000 94 -11.0241 2.00000 95 -9.5104 2.00000 96 -9.3224 2.00000 97 -9.2883 2.00000 98 -9.1102 2.00000 99 -9.0352 2.00000 100 -8.8349 2.00000 101 -8.8345 2.00000 102 -8.6826 2.00000 103 -8.0853 2.00000 104 -8.0202 2.00000 105 -7.8770 2.00000 106 -7.7365 2.00000 107 -7.7291 2.00000 108 -7.7148 2.00000 109 -7.6871 2.00000 110 -7.6461 2.00000 111 -7.6070 2.00000 112 -7.5321 2.00000 113 -7.5021 2.00000 114 -7.4686 2.00000 115 -7.4533 2.00000 116 -7.4361 2.00000 117 -7.3959 2.00000 118 -7.3419 2.00000 119 -7.3375 2.00000 120 -7.3104 2.00000 121 -7.2787 2.00000 122 -7.2222 2.00000 123 -7.1302 2.00000 124 -7.1019 2.00000 125 -7.0372 2.00000 126 -6.9402 2.00000 127 -6.9380 2.00000 128 -6.9330 2.00000 129 -6.7526 2.00000 130 -6.7498 2.00000 131 -6.6646 2.00000 132 -6.6467 2.00000 133 -6.6303 2.00000 134 -6.6209 2.00000 135 -6.5769 2.00000 136 -6.5191 2.00000 137 -6.4310 2.00000 138 -6.3407 2.00000 139 -6.2802 2.00000 140 -6.2685 2.00000 141 -6.2521 2.00000 142 -6.1657 2.00000 143 -6.1400 2.00000 144 -6.1054 2.00000 145 -5.9207 2.00000 146 -5.9023 2.00000 147 -5.7266 2.00000 148 -5.6764 2.00000 149 -5.3913 2.00000 150 -5.3246 2.00000 151 -5.1809 2.00000 152 -5.1613 2.00000 153 -5.0064 2.00000 154 -4.9052 2.00000 155 -4.8713 2.00000 156 -4.7870 2.00000 157 -4.7698 2.00000 158 -4.6970 2.00000 159 -4.6791 2.00000 160 -4.6018 2.00000 161 -4.5975 2.00000 162 -4.5868 2.00000 163 -4.4897 2.00000 164 -4.3902 2.00000 165 -4.3274 2.00000 166 -4.2863 2.00000 167 -4.2445 2.00000 168 -4.2152 2.00000 169 -3.8520 2.00000 170 -3.8489 2.00000 171 -3.8088 2.00000 172 -3.7250 2.00000 173 -3.6429 2.00000 174 -3.6233 2.00000 175 -3.5647 2.00000 176 -3.5070 2.00000 177 -3.3935 2.00000 178 -3.3694 2.00000 179 -3.3669 2.00000 180 -3.3070 2.00000 181 -3.2848 2.00000 182 -3.2757 2.00000 183 -3.2288 2.00000 184 -3.2248 2.00000 185 -3.2148 2.00000 186 -3.1836 2.00000 187 -3.1628 2.00000 188 -3.1585 2.00000 189 -3.1567 2.00000 190 -3.1552 2.00000 191 -3.0726 2.00000 192 -3.0724 2.00000 193 -3.0298 2.00000 194 -3.0003 2.00000 195 -2.9177 2.00000 196 -2.9123 2.00000 197 -2.8780 2.00000 198 -2.8598 2.00000 199 -2.8226 2.00000 200 -2.7730 2.00000 201 -2.7536 2.00000 202 -2.6827 2.00000 203 -2.6048 2.00000 204 -2.5887 2.00000 205 -2.5875 2.00000 206 -2.5861 2.00000 207 -2.5121 2.00000 208 -2.5030 2.00000 209 -2.3753 2.00000 210 -2.3622 2.00000 211 -2.3360 2.00000 212 -2.3236 2.00000 213 -2.2542 2.00000 214 -2.2495 2.00000 215 -2.2235 2.00000 216 -2.1985 2.00000 217 -2.1713 2.00000 218 -2.0791 2.00000 219 -1.9949 2.00000 220 -1.9866 2.00000 221 -1.9439 2.00000 222 -1.9349 2.00000 223 -1.8762 2.00000 224 -1.7978 2.00000 225 -1.7705 2.00000 226 -1.7659 2.00000 227 -1.7657 2.00000 228 -1.7618 2.00000 229 -1.5818 2.00000 230 -1.5757 2.00000 231 -1.5607 2.00000 232 -1.5571 2.00000 233 -1.5367 2.00000 234 -1.5041 2.00000 235 -1.4375 2.00000 236 -1.4108 2.00000 237 -1.3866 2.00000 238 -1.3366 2.00000 239 -1.3072 2.00000 240 -1.2689 2.00000 241 -1.2454 2.00000 242 -1.2381 2.00000 243 -1.2338 2.00000 244 -1.2319 2.00000 245 -1.1908 2.00000 246 -1.1711 2.00000 247 -1.1235 2.00000 248 -1.1048 2.00000 249 -1.1023 2.00000 250 -1.0852 2.00000 251 -1.0404 2.00000 252 -1.0341 2.00000 253 -1.0269 2.00000 254 -0.9749 2.00000 255 -0.9629 2.00000 256 -0.9560 2.00000 257 -0.9560 2.00000 258 -0.9513 2.00000 259 -0.9107 2.00000 260 -0.9070 2.00000 261 -0.8849 2.00000 262 -0.8770 2.00000 263 -0.8558 2.00000 264 -0.8498 2.00000 265 -0.8376 2.00000 266 -0.8115 2.00000 267 -0.7807 2.00000 268 -0.7487 2.00000 269 -0.7368 2.00000 270 -0.7215 2.00000 271 -0.7104 2.00000 272 -0.6580 2.00000 273 -0.6419 2.00000 274 -0.6300 2.00000 275 -0.5667 2.00000 276 -0.5492 2.00000 277 -0.5206 2.00000 278 -0.4960 2.00000 279 -0.3847 2.00000 280 -0.3487 2.00000 281 5.2055 0.00000 282 5.4650 0.00000 283 6.2184 0.00000 284 6.2217 0.00000 285 6.3561 0.00000 286 6.3882 0.00000 287 6.5596 0.00000 288 6.7310 0.00000 289 6.7961 0.00000 290 6.8703 0.00000 291 7.0327 0.00000 292 7.0783 0.00000 293 7.1247 0.00000 294 7.1415 0.00000 295 7.2244 0.00000 296 7.2751 0.00000 297 7.3439 0.00000 298 7.3749 0.00000 299 7.4277 0.00000 300 7.5982 0.00000 301 7.6039 0.00000 302 7.6126 0.00000 303 7.7417 0.00000 304 7.7517 0.00000 305 7.7862 0.00000 306 7.8508 0.00000 307 7.8626 0.00000 308 7.9579 0.00000 309 7.9597 0.00000 310 8.0196 0.00000 311 8.0255 0.00000 312 8.0326 0.00000 313 8.0724 0.00000 314 8.0822 0.00000 315 8.1132 0.00000 316 8.1189 0.00000 317 8.2142 0.00000 318 8.2340 0.00000 319 8.2429 0.00000 320 8.2739 0.00000 321 8.3162 0.00000 322 8.3399 0.00000 323 8.3561 0.00000 324 8.3773 0.00000 325 8.5012 0.00000 326 8.5214 0.00000 327 8.5221 0.00000 328 8.5307 0.00000 329 8.5379 0.00000 330 8.5471 0.00000 331 8.6298 0.00000 332 8.7376 0.00000 333 8.7468 0.00000 334 8.7594 0.00000 335 8.7598 0.00000 336 8.7858 0.00000 337 8.7908 0.00000 338 8.8668 0.00000 339 8.8951 0.00000 340 8.9097 0.00000 341 8.9397 0.00000 342 8.9399 0.00000 343 8.9915 0.00000 344 9.0153 0.00000 345 9.0398 0.00000 346 9.0895 0.00000 347 9.1136 0.00000 348 9.1332 0.00000 349 9.1536 0.00000 350 9.1586 0.00000 351 9.2369 0.00000 352 9.2427 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0358 2.00000 2 -28.0358 2.00000 3 -27.6177 2.00000 4 -27.6177 2.00000 5 -27.5442 2.00000 6 -27.5442 2.00000 7 -27.5376 2.00000 8 -27.5376 2.00000 9 -23.5316 2.00000 10 -23.5237 2.00000 11 -23.4620 2.00000 12 -23.4571 2.00000 13 -23.0821 2.00000 14 -23.0757 2.00000 15 -23.0235 2.00000 16 -23.0199 2.00000 17 -20.0226 2.00000 18 -20.0030 2.00000 19 -19.9024 2.00000 20 -19.8749 2.00000 21 -19.8241 2.00000 22 -19.8159 2.00000 23 -19.7494 2.00000 24 -19.7494 2.00000 25 -19.6681 2.00000 26 -19.6541 2.00000 27 -19.6384 2.00000 28 -19.6367 2.00000 29 -19.5854 2.00000 30 -19.5774 2.00000 31 -19.5753 2.00000 32 -19.5562 2.00000 33 -19.5514 2.00000 34 -19.5100 2.00000 35 -19.5089 2.00000 36 -19.4817 2.00000 37 -19.3499 2.00000 38 -19.3350 2.00000 39 -19.2913 2.00000 40 -19.2840 2.00000 41 -19.2626 2.00000 42 -19.2584 2.00000 43 -19.2222 2.00000 44 -19.2218 2.00000 45 -19.2157 2.00000 46 -19.1974 2.00000 47 -19.1522 2.00000 48 -19.1519 2.00000 49 -19.1237 2.00000 50 -19.1120 2.00000 51 -18.9279 2.00000 52 -18.8855 2.00000 53 -18.8843 2.00000 54 -18.8755 2.00000 55 -18.8476 2.00000 56 -18.8249 2.00000 57 -18.8221 2.00000 58 -18.8207 2.00000 59 -18.7759 2.00000 60 -18.7595 2.00000 61 -18.7222 2.00000 62 -18.7035 2.00000 63 -13.4538 2.00000 64 -13.4532 2.00000 65 -12.9101 2.00000 66 -12.9100 2.00000 67 -12.8701 2.00000 68 -12.8693 2.00000 69 -12.7614 2.00000 70 -12.7612 2.00000 71 -11.5503 2.00000 72 -11.5498 2.00000 73 -11.5403 2.00000 74 -11.5395 2.00000 75 -11.5094 2.00000 76 -11.5092 2.00000 77 -11.1632 2.00000 78 -11.1631 2.00000 79 -11.1407 2.00000 80 -11.1403 2.00000 81 -11.1252 2.00000 82 -11.1247 2.00000 83 -11.1178 2.00000 84 -11.1167 2.00000 85 -11.0891 2.00000 86 -11.0891 2.00000 87 -11.0643 2.00000 88 -11.0642 2.00000 89 -11.0390 2.00000 90 -11.0387 2.00000 91 -11.0366 2.00000 92 -11.0364 2.00000 93 -11.0251 2.00000 94 -11.0249 2.00000 95 -9.5101 2.00000 96 -9.3222 2.00000 97 -9.2871 2.00000 98 -9.1133 2.00000 99 -9.0265 2.00000 100 -8.8464 2.00000 101 -8.8340 2.00000 102 -8.6790 2.00000 103 -8.0790 2.00000 104 -8.0259 2.00000 105 -7.8740 2.00000 106 -7.7446 2.00000 107 -7.7434 2.00000 108 -7.7009 2.00000 109 -7.6799 2.00000 110 -7.6277 2.00000 111 -7.5904 2.00000 112 -7.5850 2.00000 113 -7.5302 2.00000 114 -7.4589 2.00000 115 -7.4410 2.00000 116 -7.3955 2.00000 117 -7.3858 2.00000 118 -7.3728 2.00000 119 -7.3312 2.00000 120 -7.3090 2.00000 121 -7.2684 2.00000 122 -7.2224 2.00000 123 -7.1402 2.00000 124 -7.0863 2.00000 125 -7.0764 2.00000 126 -6.9319 2.00000 127 -6.9242 2.00000 128 -6.9082 2.00000 129 -6.7958 2.00000 130 -6.7437 2.00000 131 -6.6952 2.00000 132 -6.6738 2.00000 133 -6.6123 2.00000 134 -6.5888 2.00000 135 -6.5656 2.00000 136 -6.5337 2.00000 137 -6.4129 2.00000 138 -6.3110 2.00000 139 -6.3043 2.00000 140 -6.2666 2.00000 141 -6.2568 2.00000 142 -6.1570 2.00000 143 -6.1560 2.00000 144 -6.1046 2.00000 145 -5.9184 2.00000 146 -5.9036 2.00000 147 -5.7114 2.00000 148 -5.6931 2.00000 149 -5.3663 2.00000 150 -5.3334 2.00000 151 -5.1905 2.00000 152 -5.1793 2.00000 153 -4.9663 2.00000 154 -4.9617 2.00000 155 -4.8147 2.00000 156 -4.7907 2.00000 157 -4.7490 2.00000 158 -4.7412 2.00000 159 -4.6564 2.00000 160 -4.6193 2.00000 161 -4.5922 2.00000 162 -4.5908 2.00000 163 -4.4530 2.00000 164 -4.4416 2.00000 165 -4.3263 2.00000 166 -4.2935 2.00000 167 -4.2513 2.00000 168 -4.2079 2.00000 169 -3.8591 2.00000 170 -3.8493 2.00000 171 -3.8083 2.00000 172 -3.7158 2.00000 173 -3.6370 2.00000 174 -3.6308 2.00000 175 -3.5643 2.00000 176 -3.4963 2.00000 177 -3.3865 2.00000 178 -3.3793 2.00000 179 -3.3460 2.00000 180 -3.3225 2.00000 181 -3.3022 2.00000 182 -3.2741 2.00000 183 -3.2482 2.00000 184 -3.2349 2.00000 185 -3.2151 2.00000 186 -3.1783 2.00000 187 -3.1751 2.00000 188 -3.1422 2.00000 189 -3.1335 2.00000 190 -3.1307 2.00000 191 -3.0885 2.00000 192 -3.0551 2.00000 193 -3.0323 2.00000 194 -3.0026 2.00000 195 -2.9187 2.00000 196 -2.8869 2.00000 197 -2.8670 2.00000 198 -2.8619 2.00000 199 -2.7873 2.00000 200 -2.7816 2.00000 201 -2.7511 2.00000 202 -2.7508 2.00000 203 -2.6078 2.00000 204 -2.6070 2.00000 205 -2.5873 2.00000 206 -2.5699 2.00000 207 -2.5124 2.00000 208 -2.5040 2.00000 209 -2.3638 2.00000 210 -2.3354 2.00000 211 -2.3340 2.00000 212 -2.3256 2.00000 213 -2.2687 2.00000 214 -2.2598 2.00000 215 -2.2052 2.00000 216 -2.2017 2.00000 217 -2.1818 2.00000 218 -2.0962 2.00000 219 -2.0031 2.00000 220 -1.9908 2.00000 221 -1.9306 2.00000 222 -1.9283 2.00000 223 -1.8826 2.00000 224 -1.7921 2.00000 225 -1.7836 2.00000 226 -1.7800 2.00000 227 -1.7718 2.00000 228 -1.7560 2.00000 229 -1.5901 2.00000 230 -1.5705 2.00000 231 -1.5628 2.00000 232 -1.5523 2.00000 233 -1.5086 2.00000 234 -1.4991 2.00000 235 -1.4419 2.00000 236 -1.4076 2.00000 237 -1.3924 2.00000 238 -1.3458 2.00000 239 -1.3060 2.00000 240 -1.2614 2.00000 241 -1.2445 2.00000 242 -1.2409 2.00000 243 -1.2361 2.00000 244 -1.2258 2.00000 245 -1.1823 2.00000 246 -1.1724 2.00000 247 -1.1433 2.00000 248 -1.1067 2.00000 249 -1.1053 2.00000 250 -1.0738 2.00000 251 -1.0479 2.00000 252 -1.0409 2.00000 253 -1.0257 2.00000 254 -0.9838 2.00000 255 -0.9618 2.00000 256 -0.9579 2.00000 257 -0.9477 2.00000 258 -0.9382 2.00000 259 -0.9332 2.00000 260 -0.9155 2.00000 261 -0.8742 2.00000 262 -0.8646 2.00000 263 -0.8496 2.00000 264 -0.8409 2.00000 265 -0.8145 2.00000 266 -0.8094 2.00000 267 -0.7866 2.00000 268 -0.7414 2.00000 269 -0.7367 2.00000 270 -0.7198 2.00000 271 -0.7127 2.00000 272 -0.6607 2.00000 273 -0.6512 2.00000 274 -0.6420 2.00000 275 -0.5702 2.00000 276 -0.5609 2.00000 277 -0.5554 2.00000 278 -0.4345 2.00000 279 -0.3885 2.00000 280 -0.3718 2.00000 281 5.3857 0.00000 282 5.6867 0.00000 283 5.7761 0.00000 284 5.8735 0.00000 285 6.4190 0.00000 286 6.4586 0.00000 287 6.5777 0.00000 288 6.7061 0.00000 289 6.7761 0.00000 290 6.8987 0.00000 291 7.1170 0.00000 292 7.1175 0.00000 293 7.1266 0.00000 294 7.2399 0.00000 295 7.2575 0.00000 296 7.3926 0.00000 297 7.3932 0.00000 298 7.4746 0.00000 299 7.4894 0.00000 300 7.5423 0.00000 301 7.5826 0.00000 302 7.6560 0.00000 303 7.6800 0.00000 304 7.7857 0.00000 305 7.8360 0.00000 306 7.8434 0.00000 307 7.8589 0.00000 308 7.8903 0.00000 309 7.9197 0.00000 310 7.9466 0.00000 311 7.9911 0.00000 312 8.0015 0.00000 313 8.0614 0.00000 314 8.1031 0.00000 315 8.1068 0.00000 316 8.1239 0.00000 317 8.1648 0.00000 318 8.1814 0.00000 319 8.2422 0.00000 320 8.2637 0.00000 321 8.3650 0.00000 322 8.3702 0.00000 323 8.3889 0.00000 324 8.3986 0.00000 325 8.4432 0.00000 326 8.4589 0.00000 327 8.5050 0.00000 328 8.5054 0.00000 329 8.5596 0.00000 330 8.5701 0.00000 331 8.6168 0.00000 332 8.6491 0.00000 333 8.6697 0.00000 334 8.7204 0.00000 335 8.7613 0.00000 336 8.7648 0.00000 337 8.8218 0.00000 338 8.8301 0.00000 339 8.8599 0.00000 340 8.9425 0.00000 341 8.9436 0.00000 342 9.0011 0.00000 343 9.0086 0.00000 344 9.0220 0.00000 345 9.0826 0.00000 346 9.0908 0.00000 347 9.1470 0.00000 348 9.1486 0.00000 349 9.1632 0.00000 350 9.1795 0.00000 351 9.2138 0.00000 352 9.2768 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0358 2.00000 2 -28.0358 2.00000 3 -27.6178 2.00000 4 -27.6177 2.00000 5 -27.5442 2.00000 6 -27.5441 2.00000 7 -27.5376 2.00000 8 -27.5375 2.00000 9 -23.5308 2.00000 10 -23.5245 2.00000 11 -23.4629 2.00000 12 -23.4563 2.00000 13 -23.0827 2.00000 14 -23.0751 2.00000 15 -23.0230 2.00000 16 -23.0205 2.00000 17 -20.0240 2.00000 18 -20.0013 2.00000 19 -19.9031 2.00000 20 -19.8734 2.00000 21 -19.8232 2.00000 22 -19.8167 2.00000 23 -19.7510 2.00000 24 -19.7491 2.00000 25 -19.6667 2.00000 26 -19.6555 2.00000 27 -19.6379 2.00000 28 -19.6377 2.00000 29 -19.5841 2.00000 30 -19.5796 2.00000 31 -19.5758 2.00000 32 -19.5557 2.00000 33 -19.5501 2.00000 34 -19.5116 2.00000 35 -19.5090 2.00000 36 -19.4804 2.00000 37 -19.3460 2.00000 38 -19.3370 2.00000 39 -19.2973 2.00000 40 -19.2792 2.00000 41 -19.2631 2.00000 42 -19.2589 2.00000 43 -19.2245 2.00000 44 -19.2210 2.00000 45 -19.2106 2.00000 46 -19.2034 2.00000 47 -19.1544 2.00000 48 -19.1440 2.00000 49 -19.1211 2.00000 50 -19.1175 2.00000 51 -18.9272 2.00000 52 -18.8865 2.00000 53 -18.8842 2.00000 54 -18.8760 2.00000 55 -18.8481 2.00000 56 -18.8241 2.00000 57 -18.8222 2.00000 58 -18.8204 2.00000 59 -18.7755 2.00000 60 -18.7598 2.00000 61 -18.7225 2.00000 62 -18.7035 2.00000 63 -13.4543 2.00000 64 -13.4528 2.00000 65 -12.9123 2.00000 66 -12.9077 2.00000 67 -12.8714 2.00000 68 -12.8679 2.00000 69 -12.7635 2.00000 70 -12.7591 2.00000 71 -11.5504 2.00000 72 -11.5499 2.00000 73 -11.5416 2.00000 74 -11.5382 2.00000 75 -11.5094 2.00000 76 -11.5092 2.00000 77 -11.1659 2.00000 78 -11.1592 2.00000 79 -11.1420 2.00000 80 -11.1379 2.00000 81 -11.1296 2.00000 82 -11.1270 2.00000 83 -11.1160 2.00000 84 -11.1136 2.00000 85 -11.0906 2.00000 86 -11.0893 2.00000 87 -11.0671 2.00000 88 -11.0612 2.00000 89 -11.0402 2.00000 90 -11.0383 2.00000 91 -11.0374 2.00000 92 -11.0345 2.00000 93 -11.0262 2.00000 94 -11.0238 2.00000 95 -9.5095 2.00000 96 -9.3219 2.00000 97 -9.2851 2.00000 98 -9.1170 2.00000 99 -9.0193 2.00000 100 -8.8468 2.00000 101 -8.8442 2.00000 102 -8.6743 2.00000 103 -8.0850 2.00000 104 -8.0148 2.00000 105 -7.8729 2.00000 106 -7.7746 2.00000 107 -7.7328 2.00000 108 -7.6956 2.00000 109 -7.6719 2.00000 110 -7.6311 2.00000 111 -7.6268 2.00000 112 -7.5218 2.00000 113 -7.5172 2.00000 114 -7.4737 2.00000 115 -7.4529 2.00000 116 -7.4233 2.00000 117 -7.3798 2.00000 118 -7.3494 2.00000 119 -7.3263 2.00000 120 -7.3261 2.00000 121 -7.2665 2.00000 122 -7.2045 2.00000 123 -7.1643 2.00000 124 -7.1126 2.00000 125 -7.0340 2.00000 126 -6.9246 2.00000 127 -6.9195 2.00000 128 -6.9150 2.00000 129 -6.8165 2.00000 130 -6.7555 2.00000 131 -6.6632 2.00000 132 -6.6523 2.00000 133 -6.6521 2.00000 134 -6.6398 2.00000 135 -6.5394 2.00000 136 -6.5124 2.00000 137 -6.4028 2.00000 138 -6.3119 2.00000 139 -6.3028 2.00000 140 -6.2648 2.00000 141 -6.2568 2.00000 142 -6.1841 2.00000 143 -6.1355 2.00000 144 -6.1034 2.00000 145 -5.9348 2.00000 146 -5.8819 2.00000 147 -5.7141 2.00000 148 -5.7009 2.00000 149 -5.3791 2.00000 150 -5.2788 2.00000 151 -5.2264 2.00000 152 -5.1752 2.00000 153 -4.9917 2.00000 154 -4.9525 2.00000 155 -4.8473 2.00000 156 -4.7643 2.00000 157 -4.7624 2.00000 158 -4.6753 2.00000 159 -4.6622 2.00000 160 -4.6330 2.00000 161 -4.6068 2.00000 162 -4.5756 2.00000 163 -4.5001 2.00000 164 -4.4233 2.00000 165 -4.3195 2.00000 166 -4.3023 2.00000 167 -4.2481 2.00000 168 -4.2117 2.00000 169 -3.8608 2.00000 170 -3.8442 2.00000 171 -3.8176 2.00000 172 -3.7110 2.00000 173 -3.6452 2.00000 174 -3.6342 2.00000 175 -3.5221 2.00000 176 -3.4892 2.00000 177 -3.4071 2.00000 178 -3.3764 2.00000 179 -3.3493 2.00000 180 -3.3073 2.00000 181 -3.3042 2.00000 182 -3.2785 2.00000 183 -3.2754 2.00000 184 -3.2241 2.00000 185 -3.1987 2.00000 186 -3.1901 2.00000 187 -3.1498 2.00000 188 -3.1388 2.00000 189 -3.1289 2.00000 190 -3.1128 2.00000 191 -3.1022 2.00000 192 -3.0774 2.00000 193 -3.0300 2.00000 194 -3.0227 2.00000 195 -2.9286 2.00000 196 -2.9222 2.00000 197 -2.8565 2.00000 198 -2.8259 2.00000 199 -2.7766 2.00000 200 -2.7584 2.00000 201 -2.7557 2.00000 202 -2.7544 2.00000 203 -2.6191 2.00000 204 -2.6050 2.00000 205 -2.5906 2.00000 206 -2.5614 2.00000 207 -2.5054 2.00000 208 -2.4945 2.00000 209 -2.4025 2.00000 210 -2.3346 2.00000 211 -2.3282 2.00000 212 -2.3084 2.00000 213 -2.2817 2.00000 214 -2.2515 2.00000 215 -2.2213 2.00000 216 -2.1862 2.00000 217 -2.1681 2.00000 218 -2.1117 2.00000 219 -2.0006 2.00000 220 -1.9779 2.00000 221 -1.9528 2.00000 222 -1.9299 2.00000 223 -1.8860 2.00000 224 -1.8165 2.00000 225 -1.7808 2.00000 226 -1.7709 2.00000 227 -1.7698 2.00000 228 -1.7664 2.00000 229 -1.5825 2.00000 230 -1.5633 2.00000 231 -1.5625 2.00000 232 -1.5582 2.00000 233 -1.4990 2.00000 234 -1.4920 2.00000 235 -1.4328 2.00000 236 -1.4060 2.00000 237 -1.3941 2.00000 238 -1.3304 2.00000 239 -1.2966 2.00000 240 -1.2902 2.00000 241 -1.2685 2.00000 242 -1.2618 2.00000 243 -1.2441 2.00000 244 -1.2185 2.00000 245 -1.1939 2.00000 246 -1.1886 2.00000 247 -1.1380 2.00000 248 -1.1212 2.00000 249 -1.0935 2.00000 250 -1.0500 2.00000 251 -1.0493 2.00000 252 -1.0237 2.00000 253 -1.0118 2.00000 254 -0.9629 2.00000 255 -0.9621 2.00000 256 -0.9606 2.00000 257 -0.9354 2.00000 258 -0.9177 2.00000 259 -0.9064 2.00000 260 -0.9052 2.00000 261 -0.8979 2.00000 262 -0.8975 2.00000 263 -0.8886 2.00000 264 -0.8501 2.00000 265 -0.8242 2.00000 266 -0.7873 2.00000 267 -0.7823 2.00000 268 -0.7416 2.00000 269 -0.7208 2.00000 270 -0.7059 2.00000 271 -0.6991 2.00000 272 -0.6901 2.00000 273 -0.6513 2.00000 274 -0.6418 2.00000 275 -0.5803 2.00000 276 -0.5651 2.00000 277 -0.5483 2.00000 278 -0.4671 2.00000 279 -0.3769 2.00000 280 -0.3542 2.00000 281 5.4762 0.00000 282 5.7165 0.00000 283 5.9350 0.00000 284 5.9443 0.00000 285 6.0651 0.00000 286 6.2163 0.00000 287 6.3338 0.00000 288 6.7377 0.00000 289 6.9912 0.00000 290 6.9993 0.00000 291 7.1458 0.00000 292 7.1881 0.00000 293 7.2245 0.00000 294 7.2513 0.00000 295 7.3367 0.00000 296 7.3838 0.00000 297 7.4108 0.00000 298 7.4565 0.00000 299 7.4573 0.00000 300 7.5698 0.00000 301 7.6401 0.00000 302 7.6455 0.00000 303 7.7346 0.00000 304 7.7432 0.00000 305 7.7891 0.00000 306 7.8348 0.00000 307 7.8532 0.00000 308 7.8828 0.00000 309 7.9417 0.00000 310 7.9428 0.00000 311 7.9861 0.00000 312 8.0256 0.00000 313 8.0607 0.00000 314 8.0803 0.00000 315 8.1329 0.00000 316 8.1454 0.00000 317 8.1879 0.00000 318 8.1960 0.00000 319 8.2065 0.00000 320 8.2234 0.00000 321 8.2886 0.00000 322 8.3059 0.00000 323 8.3461 0.00000 324 8.3595 0.00000 325 8.4256 0.00000 326 8.4320 0.00000 327 8.4701 0.00000 328 8.5478 0.00000 329 8.5505 0.00000 330 8.6530 0.00000 331 8.6579 0.00000 332 8.7108 0.00000 333 8.7315 0.00000 334 8.7319 0.00000 335 8.7628 0.00000 336 8.7835 0.00000 337 8.7906 0.00000 338 8.8563 0.00000 339 8.8889 0.00000 340 8.8943 0.00000 341 8.9302 0.00000 342 8.9355 0.00000 343 8.9688 0.00000 344 9.0185 0.00000 345 9.0390 0.00000 346 9.0648 0.00000 347 9.1716 0.00000 348 9.1914 0.00000 349 9.1948 0.00000 350 9.2079 0.00000 351 9.2376 0.00000 352 9.2794 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.141 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.141 -2.153 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.739 -0.000 -0.000 -16.493 -0.000 -0.000 -0.001 -0.001 -0.000 -16.741 0.001 -0.000 -16.495 0.001 -0.001 -0.001 -0.000 0.001 -16.741 -0.000 0.001 -16.494 -0.000 -0.000 -16.493 -0.000 -0.000 -16.243 -0.000 -0.000 -0.001 -0.001 -0.000 -16.495 0.001 -0.000 -16.245 0.001 -0.001 -0.001 -0.000 0.001 -16.494 -0.000 0.001 -16.245 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.024 0.000 0.019 0.024 0.000 0.000 0.000 -0.000 0.000 -0.006 0.221 0.000 0.091 0.019 0.000 -0.078 -0.006 0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 3.363 0.000 -0.000 -1.337 0.000 0.000 0.034 0.011 0.000 0.000 0.000 -0.019 0.091 0.000 3.266 -0.005 0.000 -1.266 0.011 0.000 0.000 0.035 -0.015 -0.007 -0.024 0.019 -0.000 -0.005 3.284 0.000 0.011 -1.276 0.000 0.000 -0.020 -0.010 -0.008 0.000 0.000 -1.337 0.000 0.000 1.323 0.000 0.000 -0.027 -0.010 0.000 0.000 0.000 0.019 -0.078 0.000 -1.266 0.011 0.000 1.276 -0.018 0.000 0.000 -0.028 0.015 0.006 0.024 -0.006 0.000 0.011 -1.276 0.000 -0.018 1.280 0.000 0.000 0.016 0.010 0.009 0.000 0.000 0.034 0.000 0.000 -0.027 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.011 0.000 0.000 -0.010 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.001 0.000 0.035 -0.020 0.000 -0.028 0.016 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.015 -0.010 0.000 0.015 0.010 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.007 -0.008 0.000 0.006 0.009 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2991045 Edisp (eV): -12.65048 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1158.42350 1158.42350 1158.42350 Ewald -5317.91121 -8299.65108 -7361.12480 0.00000 0.00000 430.81900 Hartree 5909.97680 3870.95250 4314.74171 -0.00001 0.00010 282.52795 E(xc) -2509.62840 -2514.07492 -2511.38436 0.00014 0.00002 1.24411 Local -8877.03113 -4058.75166 -5258.90489 0.00179 -0.00011 -685.44425 n-local -688.29872 -696.52572 -689.41640 -0.01474 -0.00029 -1.30220 augment 157.22016 169.78043 156.94338 -0.00212 0.00046 -1.06183 Kinetic 10182.10058 10383.81916 10203.46744 0.06240 0.00031 -26.12313 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.75245 -14.69182 -13.46545 0.00000 0.00000 0.27582 ------------------------------------------------------------------------------------- Total 1.09912 -0.71960 -0.71989 0.00000 0.00000 0.93548 in kB 1.18140 -0.77347 -0.77379 0.00000 0.00000 1.00551 external pressure = -0.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1490.59 direct lattice vectors reciprocal lattice vectors 19.710243917 0.000000000 -0.118454600 0.050763069 -0.062414586 0.004664029 9.855121959 8.010947895 -0.059227300 0.000000000 0.124829173 0.000000000 -0.867831008 0.000000000 9.445430453 0.000636617 0.000000000 0.105929791 length of vectors 19.710599858 12.700481206 9.485214131 0.080586742 0.124829173 0.105931704 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.129E+03 0.839E-05 0.531E+02 0.129E+03 0.293E-11 -.536E+02 0.560E+00 0.271E-19 0.528E+00 -.409E-02 0.570E-06 0.106E-02 0.129E+03 -.839E-05 -.531E+02 -.129E+03 -.136E-10 0.536E+02 -.560E+00 -.271E-19 -.528E+00 0.409E-02 -.570E-06 -.106E-02 -.132E+03 -.576E-05 0.534E+02 0.131E+03 -.121E-10 -.538E+02 0.874E+00 0.424E-21 0.432E+00 0.116E-01 -.163E-06 0.406E-02 0.132E+03 0.576E-05 -.534E+02 -.131E+03 0.131E-10 0.538E+02 -.874E+00 -.424E-21 -.432E+00 -.116E-01 0.163E-06 -.406E-02 -.338E+02 -.766E+02 -.656E+02 0.332E+02 0.760E+02 0.662E+02 0.458E+00 0.626E+00 -.493E+00 0.780E-03 0.218E-02 -.486E-02 0.338E+02 -.766E+02 0.656E+02 -.332E+02 0.760E+02 -.662E+02 -.458E+00 0.626E+00 0.493E+00 -.780E-03 0.218E-02 0.486E-02 0.338E+02 0.766E+02 0.656E+02 -.332E+02 -.760E+02 -.662E+02 -.458E+00 -.626E+00 0.493E+00 -.780E-03 -.218E-02 0.486E-02 -.338E+02 0.766E+02 -.656E+02 0.332E+02 -.760E+02 0.662E+02 0.458E+00 -.626E+00 -.493E+00 0.780E-03 -.218E-02 -.486E-02 -.716E-12 -.537E-13 -.207E-11 -.696E-12 -.270E-12 -.170E-11 0.442E-28 0.000E+00 -.101E-27 0.198E-12 0.965E-13 0.685E-12 -.119E-13 0.135E-12 0.591E-13 0.256E-12 0.288E-13 0.141E-12 -.189E-28 0.000E+00 0.000E+00 -.134E-12 -.221E-12 -.685E-12 -.495E-13 -.384E-13 -.185E-13 0.539E-12 0.293E-11 -.628E-12 0.126E-27 0.000E+00 0.000E+00 0.135E-12 -.265E-13 0.431E-12 -.429E-12 -.347E-12 0.189E-11 -.541E-11 -.433E-11 0.119E-11 -.353E-27 0.000E+00 0.000E+00 -.167E-12 -.201E-12 0.904E-12 -.219E+01 0.255E+01 0.606E+01 0.212E+01 -.246E+01 -.664E+01 0.888E-01 -.855E-01 0.530E+00 0.758E-04 0.200E-02 0.181E-02 0.219E+01 0.255E+01 -.606E+01 -.212E+01 -.246E+01 0.664E+01 -.888E-01 -.855E-01 -.530E+00 -.760E-04 0.200E-02 -.181E-02 0.219E+01 -.255E+01 -.606E+01 -.212E+01 0.246E+01 0.664E+01 -.888E-01 0.855E-01 -.530E+00 -.758E-04 -.200E-02 -.181E-02 -.219E+01 -.255E+01 0.606E+01 0.212E+01 0.246E+01 -.664E+01 0.888E-01 0.855E-01 0.530E+00 0.760E-04 -.200E-02 0.181E-02 -.591E+02 0.282E+00 -.223E+01 0.582E+02 -.175E+01 0.326E+01 0.912E+00 0.150E+01 -.102E+01 0.253E-02 0.296E-02 -.288E-03 0.591E+02 0.282E+00 0.223E+01 -.582E+02 -.175E+01 -.326E+01 -.912E+00 0.150E+01 0.102E+01 -.253E-02 0.296E-02 0.288E-03 0.591E+02 -.282E+00 0.223E+01 -.582E+02 0.175E+01 -.326E+01 -.912E+00 -.150E+01 0.102E+01 -.253E-02 -.296E-02 0.288E-03 -.591E+02 -.282E+00 -.223E+01 0.582E+02 0.175E+01 0.326E+01 0.912E+00 -.150E+01 -.102E+01 0.253E-02 -.296E-02 -.288E-03 0.407E+02 0.370E+01 0.102E+02 -.432E+02 -.305E+01 -.967E+01 0.239E+01 -.639E+00 -.499E+00 -.536E-02 0.505E-02 -.117E-02 -.407E+02 0.370E+01 -.102E+02 0.432E+02 -.305E+01 0.967E+01 -.239E+01 -.639E+00 0.499E+00 0.536E-02 0.505E-02 0.117E-02 -.407E+02 -.370E+01 -.102E+02 0.432E+02 0.305E+01 0.967E+01 -.239E+01 0.639E+00 0.499E+00 0.536E-02 -.505E-02 0.117E-02 0.407E+02 -.370E+01 0.102E+02 -.432E+02 0.305E+01 -.967E+01 0.239E+01 0.639E+00 -.499E+00 -.536E-02 -.505E-02 -.117E-02 0.213E+02 -.655E-05 -.560E+02 -.218E+02 -.868E-11 0.563E+02 0.458E+00 0.000E+00 -.259E+00 0.654E-02 -.291E-06 0.567E-02 -.213E+02 0.655E-05 0.560E+02 0.218E+02 0.706E-11 -.563E+02 -.458E+00 0.000E+00 0.259E+00 -.654E-02 0.291E-06 -.567E-02 0.287E+02 -.689E-05 0.790E+02 -.292E+02 -.892E-11 -.796E+02 0.472E+00 -.542E-19 0.662E+00 0.577E-02 -.135E-06 -.749E-03 -.287E+02 0.689E-05 -.790E+02 0.292E+02 0.802E-11 0.796E+02 -.472E+00 0.542E-19 -.662E+00 -.577E-02 0.135E-06 0.749E-03 0.213E+02 -.809E+02 0.311E+02 -.215E+02 0.811E+02 -.315E+02 0.220E+00 -.146E+00 0.341E+00 -.633E-03 0.962E-03 0.256E-02 -.213E+02 -.809E+02 -.311E+02 0.215E+02 0.811E+02 0.315E+02 -.220E+00 -.146E+00 -.341E+00 0.632E-03 0.962E-03 -.256E-02 -.213E+02 0.809E+02 -.311E+02 0.215E+02 -.811E+02 0.315E+02 -.220E+00 0.146E+00 -.341E+00 0.633E-03 -.962E-03 -.256E-02 0.213E+02 0.809E+02 0.311E+02 -.215E+02 -.811E+02 -.315E+02 0.220E+00 0.146E+00 0.341E+00 -.632E-03 -.962E-03 0.256E-02 0.303E+02 -.211E+03 0.972E+02 -.401E+02 0.246E+03 -.117E+03 0.983E+01 -.352E+02 0.198E+02 0.239E-02 0.537E-02 -.248E-02 -.303E+02 -.211E+03 -.972E+02 0.401E+02 0.246E+03 0.117E+03 -.983E+01 -.352E+02 -.198E+02 -.239E-02 0.537E-02 0.248E-02 -.303E+02 0.211E+03 -.972E+02 0.401E+02 -.246E+03 0.117E+03 -.983E+01 0.352E+02 -.198E+02 -.239E-02 -.537E-02 0.248E-02 0.303E+02 0.211E+03 0.972E+02 -.401E+02 -.246E+03 -.117E+03 0.983E+01 0.352E+02 0.198E+02 0.239E-02 -.537E-02 -.248E-02 0.151E+01 0.223E+03 0.119E+03 -.106E+02 -.258E+03 -.141E+03 0.920E+01 0.353E+02 0.222E+02 -.724E-03 0.420E-02 0.429E-02 -.151E+01 0.223E+03 -.119E+03 0.106E+02 -.258E+03 0.141E+03 -.920E+01 0.353E+02 -.222E+02 0.723E-03 0.420E-02 -.429E-02 -.151E+01 -.223E+03 -.119E+03 0.106E+02 0.258E+03 0.141E+03 -.920E+01 -.353E+02 -.222E+02 0.724E-03 -.420E-02 -.429E-02 0.151E+01 -.223E+03 0.119E+03 -.106E+02 0.258E+03 -.141E+03 0.920E+01 -.353E+02 0.222E+02 -.723E-03 -.420E-02 0.429E-02 0.328E+02 0.948E+00 -.241E+03 -.471E+02 -.160E+01 0.282E+03 0.144E+02 0.612E+00 -.418E+02 0.203E-02 0.475E-02 -.293E-02 -.328E+02 0.948E+00 0.241E+03 0.471E+02 -.160E+01 -.282E+03 -.144E+02 0.612E+00 0.418E+02 -.203E-02 0.475E-02 0.293E-02 -.328E+02 -.948E+00 0.241E+03 0.471E+02 0.160E+01 -.282E+03 -.144E+02 -.612E+00 0.418E+02 -.203E-02 -.475E-02 0.293E-02 0.328E+02 -.948E+00 -.241E+03 -.471E+02 0.160E+01 0.282E+03 0.144E+02 -.612E+00 -.418E+02 0.203E-02 -.475E-02 -.293E-02 -.141E+02 -.203E+03 0.107E+03 0.577E+01 0.237E+03 -.125E+03 0.836E+01 -.340E+02 0.177E+02 0.165E-02 -.216E-03 0.215E-02 0.141E+02 -.203E+03 -.107E+03 -.577E+01 0.237E+03 0.125E+03 -.836E+01 -.340E+02 -.177E+02 -.165E-02 -.217E-03 -.215E-02 0.141E+02 0.203E+03 -.107E+03 -.577E+01 -.237E+03 0.125E+03 -.836E+01 0.340E+02 -.177E+02 -.165E-02 0.216E-03 -.215E-02 -.141E+02 0.203E+03 0.107E+03 0.577E+01 -.237E+03 -.125E+03 0.836E+01 0.340E+02 0.177E+02 0.165E-02 0.217E-03 0.215E-02 0.207E+02 0.198E+03 0.108E+03 -.315E+02 -.231E+03 -.126E+03 0.108E+02 0.335E+02 0.181E+02 0.561E-02 0.225E-02 0.322E-02 -.207E+02 0.198E+03 -.108E+03 0.315E+02 -.231E+03 0.126E+03 -.108E+02 0.335E+02 -.181E+02 -.561E-02 0.225E-02 -.322E-02 -.207E+02 -.198E+03 -.108E+03 0.315E+02 0.231E+03 0.126E+03 -.108E+02 -.335E+02 -.181E+02 -.561E-02 -.225E-02 -.322E-02 0.207E+02 -.198E+03 0.108E+03 -.315E+02 0.231E+03 -.126E+03 0.108E+02 -.335E+02 0.181E+02 0.561E-02 -.225E-02 0.322E-02 0.343E+02 -.632E+00 -.215E+03 -.463E+02 0.190E+01 0.253E+03 0.120E+02 -.125E+01 -.384E+02 0.496E-02 0.750E-02 0.887E-02 -.343E+02 -.632E+00 0.215E+03 0.463E+02 0.190E+01 -.253E+03 -.120E+02 -.125E+01 0.384E+02 -.496E-02 0.750E-02 -.887E-02 -.343E+02 0.632E+00 0.215E+03 0.463E+02 -.190E+01 -.253E+03 -.120E+02 0.125E+01 0.384E+02 -.496E-02 -.750E-02 -.887E-02 0.343E+02 0.632E+00 -.215E+03 -.463E+02 -.190E+01 0.253E+03 0.120E+02 0.125E+01 -.384E+02 0.496E-02 -.750E-02 0.887E-02 -.249E+03 -.489E+02 -.965E+01 0.289E+03 0.555E+02 0.134E+02 -.407E+02 -.665E+01 -.376E+01 -.405E-02 0.186E-02 -.244E-03 0.249E+03 -.489E+02 0.965E+01 -.289E+03 0.555E+02 -.134E+02 0.407E+02 -.665E+01 0.376E+01 0.405E-02 0.186E-02 0.244E-03 0.249E+03 0.489E+02 0.965E+01 -.289E+03 -.555E+02 -.134E+02 0.407E+02 0.665E+01 0.376E+01 0.405E-02 -.186E-02 0.244E-03 -.249E+03 0.489E+02 -.965E+01 0.289E+03 -.555E+02 0.134E+02 -.407E+02 0.665E+01 -.376E+01 -.405E-02 -.186E-02 -.244E-03 -.268E+03 0.180E+02 0.445E+00 0.315E+03 -.189E+02 0.164E+00 -.469E+02 0.903E+00 -.606E+00 0.718E-02 0.375E-02 0.248E-02 0.268E+03 0.180E+02 -.445E+00 -.315E+03 -.189E+02 -.164E+00 0.469E+02 0.903E+00 0.606E+00 -.718E-02 0.375E-02 -.248E-02 0.268E+03 -.180E+02 -.445E+00 -.315E+03 0.189E+02 -.164E+00 0.469E+02 -.903E+00 0.606E+00 -.718E-02 -.375E-02 -.248E-02 -.268E+03 -.180E+02 0.445E+00 0.315E+03 0.189E+02 0.164E+00 -.469E+02 -.903E+00 -.606E+00 0.718E-02 -.375E-02 0.248E-02 -.132E+01 -.993E-06 -.114E+03 -.124E+02 -.422E-11 0.811E+02 0.137E+02 0.000E+00 0.333E+02 -.237E-02 0.172E-06 0.930E-02 0.132E+01 0.993E-06 0.114E+03 0.124E+02 0.378E-11 -.811E+02 -.137E+02 0.000E+00 -.333E+02 0.237E-02 -.172E-06 -.930E-02 0.247E+01 0.438E-05 -.111E+03 -.750E+01 -.737E-11 0.786E+02 0.500E+01 0.271E-19 0.326E+02 0.332E-02 0.167E-06 -.278E-02 -.247E+01 -.438E-05 0.111E+03 0.750E+01 0.607E-11 -.786E+02 -.500E+01 -.271E-19 -.326E+02 -.332E-02 -.167E-06 0.278E-02 0.227E+02 0.543E+02 0.104E+01 -.274E+02 -.222E+02 -.113E+02 0.472E+01 -.321E+02 0.103E+02 0.481E-02 0.189E-02 -.222E-02 -.227E+02 0.543E+02 -.104E+01 0.274E+02 -.222E+02 0.113E+02 -.472E+01 -.321E+02 -.103E+02 -.481E-02 0.189E-02 0.222E-02 -.227E+02 -.543E+02 -.104E+01 0.274E+02 0.222E+02 0.113E+02 -.472E+01 0.321E+02 -.103E+02 -.481E-02 -.189E-02 0.222E-02 0.227E+02 -.543E+02 0.104E+01 -.274E+02 0.222E+02 -.113E+02 0.472E+01 0.321E+02 0.103E+02 0.481E-02 -.189E-02 -.222E-02 0.180E+02 -.104E+03 0.155E+03 -.531E+02 0.979E+02 -.174E+03 0.351E+02 0.656E+01 0.191E+02 0.126E-02 0.527E-02 0.564E-02 -.180E+02 -.104E+03 -.155E+03 0.531E+02 0.979E+02 0.174E+03 -.351E+02 0.656E+01 -.191E+02 -.126E-02 0.527E-02 -.564E-02 -.180E+02 0.104E+03 -.155E+03 0.531E+02 -.979E+02 0.174E+03 -.351E+02 -.656E+01 -.191E+02 -.126E-02 -.527E-02 -.564E-02 0.180E+02 0.104E+03 0.155E+03 -.531E+02 -.979E+02 -.174E+03 0.351E+02 -.656E+01 0.191E+02 0.126E-02 -.527E-02 0.564E-02 0.246E+02 0.130E+03 0.589E+02 -.617E+02 -.121E+03 -.527E+02 0.372E+02 -.880E+01 -.611E+01 0.698E-02 0.132E-01 -.182E-01 -.246E+02 0.130E+03 -.589E+02 0.617E+02 -.121E+03 0.527E+02 -.372E+02 -.880E+01 0.611E+01 -.698E-02 0.132E-01 0.182E-01 -.246E+02 -.130E+03 -.589E+02 0.617E+02 0.121E+03 0.527E+02 -.372E+02 0.880E+01 0.611E+01 -.698E-02 -.132E-01 0.182E-01 0.246E+02 -.130E+03 0.589E+02 -.617E+02 0.121E+03 -.527E+02 0.372E+02 0.880E+01 -.611E+01 0.698E-02 -.132E-01 -.182E-01 -.176E+02 0.355E+02 -.285E+02 0.386E+02 -.135E+02 0.410E+02 -.209E+02 -.220E+02 -.125E+02 0.175E-02 0.441E-02 0.291E-02 0.176E+02 0.355E+02 0.285E+02 -.386E+02 -.135E+02 -.410E+02 0.209E+02 -.220E+02 0.125E+02 -.175E-02 0.441E-02 -.291E-02 0.176E+02 -.355E+02 0.285E+02 -.386E+02 0.135E+02 -.410E+02 0.209E+02 0.220E+02 0.125E+02 -.175E-02 -.441E-02 -.291E-02 -.176E+02 -.355E+02 -.285E+02 0.386E+02 0.135E+02 0.410E+02 -.209E+02 0.220E+02 -.125E+02 0.175E-02 -.441E-02 0.291E-02 0.299E+02 -.390E-06 -.524E+02 -.581E+02 -.842E-11 0.297E+02 0.282E+02 0.000E+00 0.227E+02 0.660E-02 0.179E-06 -.144E-01 -.299E+02 0.390E-06 0.524E+02 0.581E+02 0.753E-11 -.297E+02 -.282E+02 0.000E+00 -.227E+02 -.660E-02 -.179E-06 0.144E-01 -.712E+02 -.621E-05 -.373E+02 0.791E+02 -.865E-12 0.389E+02 -.787E+01 0.000E+00 -.156E+01 0.137E-02 -.203E-07 0.117E-02 0.712E+02 0.621E-05 0.373E+02 -.791E+02 0.800E-12 -.389E+02 0.787E+01 0.000E+00 0.156E+01 -.137E-02 0.203E-07 -.117E-02 0.336E+02 0.207E-06 -.901E+02 -.378E+02 -.454E-12 0.976E+02 0.416E+01 0.339E-20 -.739E+01 0.341E-03 0.119E-07 0.880E-03 -.336E+02 -.207E-06 0.901E+02 0.378E+02 0.228E-12 -.976E+02 -.416E+01 -.339E-20 0.739E+01 -.341E-03 -.119E-07 -.880E-03 -.532E+02 0.472E-05 -.378E+02 0.600E+02 -.193E-11 0.405E+02 -.682E+01 0.000E+00 -.263E+01 0.165E-03 0.363E-07 -.761E-03 0.532E+02 -.472E-05 0.378E+02 -.600E+02 0.164E-11 -.405E+02 0.682E+01 0.000E+00 0.263E+01 -.165E-03 -.363E-07 0.761E-03 0.468E+02 0.898E-06 -.905E+02 -.518E+02 -.201E-11 0.972E+02 0.505E+01 -.106E-21 -.674E+01 0.217E-03 0.107E-07 -.687E-03 -.468E+02 -.898E-06 0.905E+02 0.518E+02 0.185E-11 -.972E+02 -.505E+01 0.106E-21 0.674E+01 -.217E-03 -.107E-07 0.687E-03 -.365E+02 0.274E+02 -.478E+02 0.409E+02 -.293E+02 0.529E+02 -.442E+01 0.192E+01 -.507E+01 0.434E-03 0.235E-03 -.703E-03 0.365E+02 0.274E+02 0.478E+02 -.409E+02 -.293E+02 -.529E+02 0.442E+01 0.192E+01 0.507E+01 -.434E-03 0.235E-03 0.703E-03 0.365E+02 -.274E+02 0.478E+02 -.409E+02 0.293E+02 -.529E+02 0.442E+01 -.192E+01 0.507E+01 -.434E-03 -.235E-03 0.703E-03 -.365E+02 -.274E+02 -.478E+02 0.409E+02 0.293E+02 0.529E+02 -.442E+01 -.192E+01 -.507E+01 0.434E-03 -.235E-03 -.703E-03 0.410E+02 0.658E+02 0.186E+02 -.453E+02 -.720E+02 -.203E+02 0.426E+01 0.612E+01 0.171E+01 0.910E-03 0.624E-03 -.365E-03 -.410E+02 0.658E+02 -.186E+02 0.453E+02 -.720E+02 0.203E+02 -.426E+01 0.612E+01 -.171E+01 -.910E-03 0.624E-03 0.365E-03 -.410E+02 -.658E+02 -.186E+02 0.453E+02 0.720E+02 0.203E+02 -.426E+01 -.612E+01 -.171E+01 -.910E-03 -.624E-03 0.365E-03 0.410E+02 -.658E+02 0.186E+02 -.453E+02 0.720E+02 -.203E+02 0.426E+01 -.612E+01 0.171E+01 0.910E-03 -.624E-03 -.365E-03 -.627E+02 -.182E+02 0.452E+02 0.697E+02 0.179E+02 -.487E+02 -.700E+01 0.325E+00 0.343E+01 0.236E-03 0.589E-03 0.661E-03 0.627E+02 -.182E+02 -.452E+02 -.697E+02 0.179E+02 0.487E+02 0.700E+01 0.325E+00 -.343E+01 -.236E-03 0.589E-03 -.661E-03 0.627E+02 0.182E+02 -.452E+02 -.697E+02 -.179E+02 0.487E+02 0.700E+01 -.325E+00 -.343E+01 -.236E-03 -.589E-03 -.661E-03 -.627E+02 0.182E+02 0.452E+02 0.697E+02 -.179E+02 -.487E+02 -.700E+01 -.325E+00 0.343E+01 0.236E-03 -.589E-03 0.661E-03 -.186E+02 -.450E+02 -.239E+02 0.198E+02 0.485E+02 0.308E+02 -.122E+01 -.352E+01 -.689E+01 0.115E-03 0.297E-03 0.568E-03 0.186E+02 -.450E+02 0.239E+02 -.198E+02 0.485E+02 -.308E+02 0.122E+01 -.352E+01 0.689E+01 -.115E-03 0.297E-03 -.568E-03 0.186E+02 0.450E+02 0.239E+02 -.198E+02 -.485E+02 -.308E+02 0.122E+01 0.352E+01 0.689E+01 -.115E-03 -.297E-03 -.568E-03 -.186E+02 0.450E+02 -.239E+02 0.198E+02 -.485E+02 0.308E+02 -.122E+01 0.352E+01 -.689E+01 0.115E-03 -.297E-03 0.568E-03 -.425E+02 0.181E+02 0.624E+02 0.467E+02 -.165E+02 -.692E+02 -.420E+01 -.168E+01 0.690E+01 0.583E-04 0.111E-02 -.170E-03 0.425E+02 0.181E+02 -.624E+02 -.467E+02 -.165E+02 0.692E+02 0.420E+01 -.168E+01 -.690E+01 -.584E-04 0.111E-02 0.170E-03 0.425E+02 -.181E+02 -.624E+02 -.467E+02 0.165E+02 0.692E+02 0.420E+01 0.168E+01 -.690E+01 -.583E-04 -.111E-02 0.170E-03 -.425E+02 -.181E+02 0.624E+02 0.467E+02 0.165E+02 -.692E+02 -.420E+01 0.168E+01 0.690E+01 0.584E-04 -.111E-02 -.170E-03 -.424E+02 0.608E+02 -.213E+02 0.467E+02 -.660E+02 0.260E+02 -.426E+01 0.517E+01 -.473E+01 0.101E-02 0.760E-03 -.143E-02 0.424E+02 0.608E+02 0.213E+02 -.467E+02 -.660E+02 -.260E+02 0.426E+01 0.517E+01 0.473E+01 -.101E-02 0.760E-03 0.143E-02 0.424E+02 -.608E+02 0.213E+02 -.467E+02 0.660E+02 -.260E+02 0.426E+01 -.517E+01 0.473E+01 -.101E-02 -.760E-03 0.143E-02 -.424E+02 -.608E+02 -.213E+02 0.467E+02 0.660E+02 0.260E+02 -.426E+01 -.517E+01 -.473E+01 0.101E-02 -.760E-03 -.143E-02 -.169E+01 0.803E+02 -.433E+01 0.229E+01 -.880E+02 0.390E+01 -.647E+00 0.765E+01 0.421E+00 0.756E-03 0.135E-03 0.546E-03 0.169E+01 0.803E+02 0.433E+01 -.229E+01 -.880E+02 -.390E+01 0.647E+00 0.765E+01 -.421E+00 -.756E-03 0.135E-03 -.546E-03 0.169E+01 -.803E+02 0.433E+01 -.229E+01 0.880E+02 -.390E+01 0.647E+00 -.765E+01 -.421E+00 -.756E-03 -.135E-03 -.546E-03 -.169E+01 -.803E+02 -.433E+01 0.229E+01 0.880E+02 0.390E+01 -.647E+00 -.765E+01 0.421E+00 0.756E-03 -.135E-03 0.546E-03 0.441E+02 -.106E+02 0.218E+02 -.507E+02 0.123E+02 -.257E+02 0.659E+01 -.174E+01 0.391E+01 0.652E-03 0.720E-03 0.847E-03 -.441E+02 -.106E+02 -.218E+02 0.507E+02 0.123E+02 0.257E+02 -.659E+01 -.174E+01 -.391E+01 -.652E-03 0.720E-03 -.847E-03 -.441E+02 0.106E+02 -.218E+02 0.507E+02 -.123E+02 0.257E+02 -.659E+01 0.174E+01 -.391E+01 -.652E-03 -.720E-03 -.847E-03 0.441E+02 0.106E+02 0.218E+02 -.507E+02 -.123E+02 -.257E+02 0.659E+01 0.174E+01 0.391E+01 0.652E-03 -.720E-03 0.847E-03 -.592E+02 0.139E-05 0.170E+02 0.662E+02 -.179E-12 -.195E+02 -.697E+01 0.169E-20 0.256E+01 -.783E-03 0.302E-08 -.774E-03 0.592E+02 -.139E-05 -.170E+02 -.662E+02 -.949E-13 0.195E+02 0.697E+01 -.169E-20 -.256E+01 0.783E-03 -.302E-08 0.774E-03 0.126E+02 -.305E-06 -.800E+02 -.130E+02 -.734E-12 0.882E+02 0.380E+00 0.000E+00 -.813E+01 0.155E-03 0.374E-07 -.155E-03 -.126E+02 0.305E-06 0.800E+02 0.130E+02 0.142E-11 -.882E+02 -.380E+00 0.000E+00 0.813E+01 -.155E-03 -.374E-07 0.155E-03 ----------------------------------------------------------------------------------------------- -.924E-10 -.150E-09 -.242E-12 0.494E-12 0.719E-12 -.426E-13 0.187E-13 0.799E-14 -.533E-14 -.169E-11 -.798E-12 0.382E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34925 0.00000 3.86061 0.015262 -0.000000 0.006051 5.49317 0.00000 5.46637 -0.015262 -0.000000 -0.006051 2.97360 0.00000 8.84175 -0.019731 -0.000000 0.022851 15.86881 0.00000 0.48522 0.019731 -0.000000 -0.022851 22.82993 4.94624 7.81075 0.000816 -0.008001 0.007370 15.72272 4.94624 1.39777 -0.000816 -0.008001 -0.007370 5.86760 3.06471 1.45700 -0.000816 0.008001 -0.007370 12.97481 3.06471 7.86998 0.000816 0.008001 0.007370 9.42121 0.00000 4.66349 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.49365 4.00547 4.69310 -0.000000 -0.000000 0.000000 14.34877 4.00547 4.63387 -0.000000 -0.000000 0.000000 19.52362 4.00948 2.18315 0.011945 -0.025871 -0.024205 19.02904 4.00948 7.02537 -0.011945 -0.025871 0.024205 9.17392 4.00147 7.08460 -0.011945 0.025871 0.024205 9.66849 4.00147 2.24238 0.011945 0.025871 -0.024205 21.15893 5.29186 4.76073 -0.046837 0.018813 0.021278 17.39373 5.29186 4.44779 0.046837 0.018813 -0.021278 7.53861 2.71908 4.50702 0.046837 -0.018813 -0.021278 11.30381 2.71908 4.81995 -0.046837 -0.018813 0.021278 16.91015 2.73011 9.21546 -0.013927 0.002957 0.009866 21.64251 2.73011 -0.00694 0.013927 0.002957 -0.009866 11.78739 5.28084 0.05229 0.013927 -0.002957 -0.009866 7.05502 5.28084 9.27469 -0.013927 -0.002957 0.009866 3.80690 0.00000 2.62638 0.010020 -0.000000 -0.005908 15.03551 0.00000 6.70060 -0.010020 -0.000000 0.005908 2.21407 0.00000 5.83033 -0.006711 -0.000000 -0.001948 16.62834 0.00000 3.49664 0.006711 -0.000000 0.001948 23.20351 6.23164 1.12690 -0.017644 0.001874 -0.016780 15.34915 6.23164 8.08162 0.017644 0.001874 0.016780 5.49403 1.77931 8.14084 0.017644 -0.001874 0.016780 13.34838 1.77931 1.18613 -0.017644 -0.001874 -0.016780 20.30398 3.84685 8.57599 -0.041903 0.007548 0.037205 18.24868 3.84685 0.63253 0.041903 0.007548 -0.037205 8.39356 4.16410 0.69176 0.041903 -0.007548 -0.037205 10.44886 4.16410 8.63522 -0.041903 -0.007548 0.037205 20.73303 4.16544 3.89243 0.064636 0.009297 0.077317 17.81962 4.16544 5.31609 -0.064636 0.009297 -0.077317 7.96450 3.84550 5.37532 -0.064636 -0.009297 -0.077317 10.87791 3.84550 3.95166 0.064636 -0.009297 0.077317 20.58476 5.13752 6.10979 -0.007468 -0.018653 -0.037576 17.96789 5.13752 3.09873 0.007468 -0.018653 0.037576 8.11277 2.87342 3.15796 0.007468 0.018653 0.037576 10.72964 2.87342 6.16902 -0.007468 0.018653 -0.037576 20.71723 6.58744 4.14241 -0.031716 0.075359 -0.014329 17.83543 6.58744 5.06611 0.031716 0.075359 0.014329 7.98031 1.42351 5.12534 0.031716 -0.075359 0.014329 10.86211 1.42351 4.20164 -0.031716 -0.075359 -0.014329 20.26870 1.43401 8.88021 -0.054939 -0.019057 0.030438 18.28395 1.43401 0.32831 0.054939 -0.019057 -0.030438 8.42883 6.57693 0.38754 0.054939 0.019057 -0.030438 10.41358 6.57693 8.93943 -0.054939 0.019057 0.030438 21.11723 2.93926 1.37977 -0.024790 0.024889 -0.028974 17.43542 2.93926 7.82875 0.024790 0.024889 0.028974 7.58030 5.07169 7.88798 0.024790 -0.024889 0.028974 11.26211 5.07169 1.43899 -0.024790 -0.024889 -0.028974 22.64432 5.36349 4.85702 0.016296 -0.061072 -0.036080 15.90833 5.36349 4.35150 -0.016296 -0.061072 0.036080 6.05321 2.64745 4.41073 -0.016296 0.061072 0.036080 12.78920 2.64745 4.91625 0.016296 0.061072 -0.036080 3.40267 2.69660 0.12435 0.083356 -0.014512 0.032720 15.43974 2.69660 9.20262 -0.083356 -0.014512 -0.032720 25.29486 5.31435 9.14339 -0.083356 0.014512 -0.032720 13.25779 5.31435 0.06513 0.083356 0.014512 0.032720 0.65653 0.00000 1.97953 -0.010656 -0.000000 -0.035684 18.18588 0.00000 7.34744 0.010656 -0.000000 0.035684 9.96083 0.00000 6.62258 -0.026580 -0.000000 -0.034392 8.88158 0.00000 2.70439 0.026580 -0.000000 0.034392 3.61150 2.74880 6.08810 0.005994 -0.003376 -0.001345 15.23091 2.74880 3.23888 -0.005994 -0.003376 0.001345 25.08603 5.26215 3.17965 -0.005994 0.003376 0.001345 13.46662 5.26215 6.02887 0.005994 0.003376 -0.001345 20.22984 5.83784 1.51478 0.008649 -0.032528 0.041930 18.32282 5.83784 7.69374 -0.008649 -0.032528 -0.041930 8.46769 2.17311 7.75297 -0.008649 0.032528 -0.041930 10.37472 2.17311 1.57401 0.008649 0.032528 0.041930 19.74614 2.30586 6.06196 0.023815 0.036410 0.008155 18.80652 2.30586 3.14656 -0.023815 0.036410 -0.008155 8.95140 5.70509 3.20579 -0.023815 -0.036410 -0.008155 9.89101 5.70509 6.12118 0.023815 -0.036410 0.008155 3.58366 3.00049 3.17466 0.008630 -0.011373 0.006721 15.25876 3.00049 6.15231 -0.008630 -0.011373 -0.006721 25.11388 5.01045 6.09309 -0.008630 0.011373 -0.006721 13.43878 5.01045 3.11544 0.008630 0.011373 0.006721 12.26369 0.00000 7.82134 0.015028 -0.000000 0.004282 6.57872 0.00000 1.50563 -0.015028 -0.000000 -0.004282 1.61695 0.00000 2.18827 0.015645 -0.000000 0.021059 17.22547 0.00000 7.13871 -0.015645 -0.000000 -0.021059 0.19141 0.00000 2.83170 -0.024527 -0.000000 0.012065 18.65100 0.00000 6.49528 0.024527 -0.000000 -0.012065 10.88792 0.00000 6.99719 -0.004103 -0.000000 0.000326 7.95450 0.00000 2.32978 0.004103 -0.000000 -0.000326 9.38201 0.00000 7.40373 0.011598 -0.000000 -0.012007 9.46040 0.00000 1.92324 -0.011598 -0.000000 0.012007 4.24300 2.45010 6.81401 -0.026868 0.005264 -0.003177 14.59941 2.45010 2.51297 0.026868 0.005264 0.003177 24.45453 5.56084 2.45374 0.026868 -0.005264 0.003177 14.09813 5.56084 6.75478 -0.026868 -0.005264 -0.003177 3.07262 1.94407 5.87461 0.008045 0.007232 -0.002615 15.76980 1.94407 3.45237 -0.008045 0.007232 0.002615 25.62492 6.06688 3.39314 -0.008045 -0.007232 0.002615 12.92774 6.06688 5.81538 0.008045 -0.007232 -0.002615 21.12833 5.79949 1.10201 0.001690 -0.008204 -0.037956 17.42433 5.79949 8.10651 -0.001690 -0.008204 0.037956 7.56921 2.21146 8.16573 -0.001690 0.008204 0.037956 11.27320 2.21146 1.16124 0.001690 0.008204 -0.037956 20.40556 6.27807 2.38281 -0.019700 0.010167 -0.010357 18.14710 6.27807 6.82571 0.019700 0.010167 0.010357 8.29197 1.73288 6.88494 0.019700 -0.010167 0.010357 10.55044 1.73288 2.44204 -0.019700 -0.010167 -0.010357 20.26683 2.49594 5.25396 -0.016255 -0.034520 0.036567 18.28582 2.49594 3.95456 0.016255 -0.034520 -0.036567 8.43070 5.51501 4.01378 0.016255 0.034520 -0.036567 10.41171 5.51501 5.31319 -0.016255 0.034520 0.036567 20.27670 1.69141 6.61252 -0.002530 0.038408 -0.086902 18.27596 1.69141 2.59600 0.002530 0.038408 0.086902 8.42084 6.31954 2.65523 0.002530 -0.038408 0.086902 10.42158 6.31954 6.67175 -0.002530 -0.038408 -0.086902 3.65902 2.01496 3.11435 -0.013260 0.010670 -0.003195 15.18339 2.01496 6.21262 0.013260 0.010670 0.003195 25.03851 5.99599 6.15340 0.013260 -0.010670 0.003195 13.51415 5.99599 3.05512 -0.013260 -0.010670 -0.003195 22.46179 3.20702 2.56175 -0.011019 -0.018425 -0.009342 16.09087 3.20702 6.64677 0.011019 -0.018425 0.009342 6.23575 4.80393 6.70599 0.011019 0.018425 0.009342 12.60667 4.80393 2.62098 -0.011019 0.018425 -0.009342 13.20704 0.00000 7.50790 0.016914 -0.000000 0.012337 5.63538 0.00000 1.81908 -0.016914 -0.000000 -0.012337 12.24726 0.00000 8.80198 -0.004694 -0.000000 0.036809 6.59515 0.00000 0.52499 0.004694 -0.000000 -0.036809 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2499723124 eV energy without entropy= -689.2499723124 energy(sigma->0) = -689.24997231 d Force = 0.6010979E-02[ 0.408E-02, 0.795E-02] d Energy = 0.5368432E-02 0.643E-03 d Force =-0.4976674E+01[-0.499E+01,-0.497E+01] d Ewald =-0.8212884E+01 0.324E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8232110E-01 (-0.5139815E+01) number of electron 560.0000029 magnetization augmentation part 35.1391987 magnetization free energy = -0.676517177352E+03 energy without entropy= -0.676517177352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1009534E+00 (-0.1078789E+00) number of electron 560.0000029 magnetization augmentation part 35.1187995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8567 0.8567 free energy = -0.676618130736E+03 energy without entropy= -0.676618130736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3238780E-02 (-0.1712958E-02) number of electron 560.0000029 magnetization augmentation part 35.1088418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6163 0.9866 2.2460 free energy = -0.676614891955E+03 energy without entropy= -0.676614891955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.4517693E-03 (-0.1893096E-02) number of electron 560.0000029 magnetization augmentation part 35.1096494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 2.3643 0.9865 0.8004 free energy = -0.676615343725E+03 energy without entropy= -0.676615343725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.5359743E-04 (-0.3063563E-03) number of electron 560.0000029 magnetization augmentation part 35.1101269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3533 2.5052 1.0519 1.0519 0.8044 free energy = -0.676615397322E+03 energy without entropy= -0.676615397322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.7266154E-04 (-0.5846297E-04) number of electron 560.0000029 magnetization augmentation part 35.1096607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3215 2.4806 1.1789 1.1789 0.8845 0.8845 free energy = -0.676615324661E+03 energy without entropy= -0.676615324661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2990374E-04 (-0.1114765E-04) number of electron 560.0000029 magnetization augmentation part 35.1101629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3253 2.6023 1.3250 1.3250 0.8123 0.9435 0.9435 free energy = -0.676615294757E+03 energy without entropy= -0.676615294757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.4620961E-05 (-0.2556573E-05) number of electron 560.0000029 magnetization augmentation part 35.1101629 magnetization free energy = -0.676615290136E+03 energy without entropy= -0.676615290136E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3308 2 -35.3308 3 -34.8667 4 -34.8667 5 -34.8103 6 -34.8103 7 -34.8103 8 -34.8103 9 -38.9994 10 -38.8478 11 -38.8889 12 -38.8888 13 -38.8529 14 -38.8529 15 -38.8529 16 -38.8529 17 -95.0880 18 -95.0880 19 -95.0880 20 -95.0880 21 -94.6497 22 -94.6498 23 -94.6497 24 -94.6498 25 -93.7804 26 -93.7804 27 -93.3071 28 -93.3071 29 -93.1404 30 -93.1404 31 -93.1404 32 -93.1404 33 -74.2520 34 -74.2520 35 -74.2520 36 -74.2520 37 -74.6390 38 -74.6390 39 -74.6390 40 -74.6390 41 -74.5255 42 -74.5255 43 -74.5255 44 -74.5255 45 -74.7728 46 -74.7728 47 -74.7728 48 -74.7728 49 -74.2960 50 -74.2960 51 -74.2960 52 -74.2960 53 -74.3344 54 -74.3344 55 -74.3344 56 -74.3344 57 -74.6976 58 -74.6976 59 -74.6976 60 -74.6976 61 -73.9852 62 -73.9852 63 -73.9852 64 -73.9852 65 -74.9796 66 -74.9796 67 -74.7289 68 -74.7289 69 -74.9775 70 -74.9775 71 -74.9775 72 -74.9775 73 -74.6725 74 -74.6725 75 -74.6725 76 -74.6725 77 -75.2200 78 -75.2200 79 -75.2200 80 -75.2200 81 -74.9537 82 -74.9537 83 -74.9537 84 -74.9537 85 -75.0309 86 -75.0309 87 -38.5412 88 -38.5412 89 -38.9380 90 -38.9380 91 -37.8919 92 -37.8919 93 -38.7782 94 -38.7782 95 -38.0580 96 -38.0579 97 -38.0580 98 -38.0579 99 -38.4747 100 -38.4747 101 -38.4747 102 -38.4747 103 -38.0580 104 -38.0580 105 -38.0580 106 -38.0580 107 -38.3052 108 -38.3052 109 -38.3052 110 -38.3052 111 -38.8144 112 -38.8143 113 -38.8144 114 -38.8143 115 -38.7708 116 -38.7707 117 -38.7708 118 -38.7707 119 -38.4442 120 -38.4442 121 -38.4442 122 -38.4442 123 -38.2430 124 -38.2430 125 -38.2430 126 -38.2430 127 -38.4807 128 -38.4807 129 -38.7238 130 -38.7238 E-fermi : -0.0691 XC(G=0): -8.6527 alpha+bet : -7.8989 Fermi energy: -0.0690839196 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0541 2.00000 2 -28.0541 2.00000 3 -27.6121 2.00000 4 -27.6119 2.00000 5 -27.5497 2.00000 6 -27.5497 2.00000 7 -27.5430 2.00000 8 -27.5430 2.00000 9 -23.5684 2.00000 10 -23.5590 2.00000 11 -23.4978 2.00000 12 -23.4947 2.00000 13 -23.0435 2.00000 14 -23.0381 2.00000 15 -22.9863 2.00000 16 -22.9814 2.00000 17 -19.9763 2.00000 18 -19.9546 2.00000 19 -19.8582 2.00000 20 -19.8479 2.00000 21 -19.8278 2.00000 22 -19.8212 2.00000 23 -19.7649 2.00000 24 -19.7580 2.00000 25 -19.6764 2.00000 26 -19.6582 2.00000 27 -19.6492 2.00000 28 -19.6421 2.00000 29 -19.5846 2.00000 30 -19.5770 2.00000 31 -19.5743 2.00000 32 -19.5735 2.00000 33 -19.5516 2.00000 34 -19.5211 2.00000 35 -19.5115 2.00000 36 -19.5088 2.00000 37 -19.3806 2.00000 38 -19.3650 2.00000 39 -19.3264 2.00000 40 -19.3221 2.00000 41 -19.2780 2.00000 42 -19.2684 2.00000 43 -19.2332 2.00000 44 -19.2296 2.00000 45 -19.2203 2.00000 46 -19.2148 2.00000 47 -19.1950 2.00000 48 -19.1620 2.00000 49 -19.1403 2.00000 50 -19.1338 2.00000 51 -18.9045 2.00000 52 -18.8641 2.00000 53 -18.8547 2.00000 54 -18.8513 2.00000 55 -18.8337 2.00000 56 -18.8074 2.00000 57 -18.8019 2.00000 58 -18.8010 2.00000 59 -18.7569 2.00000 60 -18.7381 2.00000 61 -18.7020 2.00000 62 -18.6812 2.00000 63 -13.4547 2.00000 64 -13.4533 2.00000 65 -12.9299 2.00000 66 -12.9236 2.00000 67 -12.9024 2.00000 68 -12.8982 2.00000 69 -12.7792 2.00000 70 -12.7768 2.00000 71 -11.5675 2.00000 72 -11.5674 2.00000 73 -11.5597 2.00000 74 -11.5574 2.00000 75 -11.5246 2.00000 76 -11.5244 2.00000 77 -11.1627 2.00000 78 -11.1537 2.00000 79 -11.1459 2.00000 80 -11.1384 2.00000 81 -11.1272 2.00000 82 -11.1248 2.00000 83 -11.1164 2.00000 84 -11.1090 2.00000 85 -11.0945 2.00000 86 -11.0918 2.00000 87 -11.0719 2.00000 88 -11.0665 2.00000 89 -11.0465 2.00000 90 -11.0435 2.00000 91 -11.0419 2.00000 92 -11.0402 2.00000 93 -11.0311 2.00000 94 -11.0295 2.00000 95 -9.5488 2.00000 96 -9.3731 2.00000 97 -9.3261 2.00000 98 -9.1548 2.00000 99 -9.0202 2.00000 100 -8.7841 2.00000 101 -8.7803 2.00000 102 -8.6520 2.00000 103 -8.1167 2.00000 104 -7.9976 2.00000 105 -7.8102 2.00000 106 -7.7577 2.00000 107 -7.7454 2.00000 108 -7.7359 2.00000 109 -7.6949 2.00000 110 -7.6255 2.00000 111 -7.5834 2.00000 112 -7.5444 2.00000 113 -7.5168 2.00000 114 -7.4960 2.00000 115 -7.4717 2.00000 116 -7.4350 2.00000 117 -7.4202 2.00000 118 -7.3720 2.00000 119 -7.3654 2.00000 120 -7.3142 2.00000 121 -7.2631 2.00000 122 -7.2112 2.00000 123 -7.1591 2.00000 124 -7.1156 2.00000 125 -7.0603 2.00000 126 -6.9981 2.00000 127 -6.9797 2.00000 128 -6.8402 2.00000 129 -6.8338 2.00000 130 -6.7394 2.00000 131 -6.6816 2.00000 132 -6.6796 2.00000 133 -6.6755 2.00000 134 -6.6150 2.00000 135 -6.5739 2.00000 136 -6.5575 2.00000 137 -6.4111 2.00000 138 -6.3725 2.00000 139 -6.2838 2.00000 140 -6.2609 2.00000 141 -6.2376 2.00000 142 -6.1460 2.00000 143 -6.1179 2.00000 144 -6.1082 2.00000 145 -5.9105 2.00000 146 -5.9041 2.00000 147 -5.7236 2.00000 148 -5.6799 2.00000 149 -5.3988 2.00000 150 -5.3620 2.00000 151 -5.2110 2.00000 152 -5.1870 2.00000 153 -4.9814 2.00000 154 -4.8944 2.00000 155 -4.8939 2.00000 156 -4.7598 2.00000 157 -4.7568 2.00000 158 -4.6914 2.00000 159 -4.6724 2.00000 160 -4.5683 2.00000 161 -4.5397 2.00000 162 -4.5201 2.00000 163 -4.4691 2.00000 164 -4.4669 2.00000 165 -4.3493 2.00000 166 -4.3284 2.00000 167 -4.1633 2.00000 168 -4.1496 2.00000 169 -3.8814 2.00000 170 -3.7795 2.00000 171 -3.7776 2.00000 172 -3.7660 2.00000 173 -3.6982 2.00000 174 -3.6611 2.00000 175 -3.6003 2.00000 176 -3.5245 2.00000 177 -3.4961 2.00000 178 -3.4684 2.00000 179 -3.4501 2.00000 180 -3.3902 2.00000 181 -3.3302 2.00000 182 -3.2701 2.00000 183 -3.2663 2.00000 184 -3.2465 2.00000 185 -3.2431 2.00000 186 -3.2133 2.00000 187 -3.1780 2.00000 188 -3.1722 2.00000 189 -3.1144 2.00000 190 -3.1088 2.00000 191 -3.0944 2.00000 192 -3.0102 2.00000 193 -2.9792 2.00000 194 -2.9738 2.00000 195 -2.8964 2.00000 196 -2.8573 2.00000 197 -2.8296 2.00000 198 -2.8250 2.00000 199 -2.7893 2.00000 200 -2.7519 2.00000 201 -2.7367 2.00000 202 -2.7338 2.00000 203 -2.5706 2.00000 204 -2.5369 2.00000 205 -2.5346 2.00000 206 -2.5002 2.00000 207 -2.4976 2.00000 208 -2.4902 2.00000 209 -2.3787 2.00000 210 -2.3516 2.00000 211 -2.3257 2.00000 212 -2.3092 2.00000 213 -2.2699 2.00000 214 -2.2651 2.00000 215 -2.2331 2.00000 216 -2.2283 2.00000 217 -2.1660 2.00000 218 -2.1341 2.00000 219 -2.0451 2.00000 220 -2.0042 2.00000 221 -1.9796 2.00000 222 -1.9615 2.00000 223 -1.8940 2.00000 224 -1.7973 2.00000 225 -1.7918 2.00000 226 -1.7765 2.00000 227 -1.7412 2.00000 228 -1.7289 2.00000 229 -1.6142 2.00000 230 -1.6092 2.00000 231 -1.5766 2.00000 232 -1.5581 2.00000 233 -1.5300 2.00000 234 -1.5281 2.00000 235 -1.4049 2.00000 236 -1.3993 2.00000 237 -1.3974 2.00000 238 -1.3104 2.00000 239 -1.3095 2.00000 240 -1.2867 2.00000 241 -1.2659 2.00000 242 -1.2614 2.00000 243 -1.2536 2.00000 244 -1.2429 2.00000 245 -1.2009 2.00000 246 -1.1646 2.00000 247 -1.1445 2.00000 248 -1.1390 2.00000 249 -1.1121 2.00000 250 -1.1088 2.00000 251 -1.0919 2.00000 252 -1.0380 2.00000 253 -1.0270 2.00000 254 -1.0058 2.00000 255 -0.9790 2.00000 256 -0.9649 2.00000 257 -0.9634 2.00000 258 -0.9241 2.00000 259 -0.8960 2.00000 260 -0.8909 2.00000 261 -0.8892 2.00000 262 -0.8806 2.00000 263 -0.8546 2.00000 264 -0.8521 2.00000 265 -0.8465 2.00000 266 -0.8145 2.00000 267 -0.7917 2.00000 268 -0.7429 2.00000 269 -0.7007 2.00000 270 -0.6872 2.00000 271 -0.6854 2.00000 272 -0.6627 2.00000 273 -0.6546 2.00000 274 -0.6344 2.00000 275 -0.5751 2.00000 276 -0.5586 2.00000 277 -0.5076 2.00000 278 -0.5028 2.00000 279 -0.3925 2.00000 280 -0.3625 2.00000 281 4.6511 0.00000 282 5.7994 0.00000 283 5.9672 0.00000 284 6.2960 0.00000 285 6.3844 0.00000 286 6.5668 0.00000 287 6.5965 0.00000 288 6.7039 0.00000 289 6.8806 0.00000 290 6.9263 0.00000 291 7.1284 0.00000 292 7.1438 0.00000 293 7.1479 0.00000 294 7.2193 0.00000 295 7.2955 0.00000 296 7.3374 0.00000 297 7.3383 0.00000 298 7.3574 0.00000 299 7.6328 0.00000 300 7.6827 0.00000 301 7.7032 0.00000 302 7.7195 0.00000 303 7.7357 0.00000 304 7.7503 0.00000 305 7.8086 0.00000 306 7.8325 0.00000 307 7.8745 0.00000 308 7.8842 0.00000 309 7.8861 0.00000 310 7.9423 0.00000 311 7.9550 0.00000 312 8.0070 0.00000 313 8.0149 0.00000 314 8.0412 0.00000 315 8.0743 0.00000 316 8.1160 0.00000 317 8.1246 0.00000 318 8.1396 0.00000 319 8.1864 0.00000 320 8.2318 0.00000 321 8.2643 0.00000 322 8.2660 0.00000 323 8.3147 0.00000 324 8.4197 0.00000 325 8.4198 0.00000 326 8.4254 0.00000 327 8.4376 0.00000 328 8.4519 0.00000 329 8.5094 0.00000 330 8.5704 0.00000 331 8.6415 0.00000 332 8.6690 0.00000 333 8.6765 0.00000 334 8.6772 0.00000 335 8.7275 0.00000 336 8.7861 0.00000 337 8.8068 0.00000 338 8.8110 0.00000 339 8.8851 0.00000 340 8.9103 0.00000 341 8.9229 0.00000 342 8.9343 0.00000 343 8.9660 0.00000 344 8.9707 0.00000 345 9.0251 0.00000 346 9.0793 0.00000 347 9.1111 0.00000 348 9.1541 0.00000 349 9.1587 0.00000 350 9.1705 0.00000 351 9.2294 0.00000 352 9.2638 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0541 2.00000 2 -28.0541 2.00000 3 -27.6120 2.00000 4 -27.6120 2.00000 5 -27.5497 2.00000 6 -27.5497 2.00000 7 -27.5430 2.00000 8 -27.5430 2.00000 9 -23.5676 2.00000 10 -23.5598 2.00000 11 -23.4986 2.00000 12 -23.4938 2.00000 13 -23.0440 2.00000 14 -23.0376 2.00000 15 -22.9856 2.00000 16 -22.9820 2.00000 17 -19.9753 2.00000 18 -19.9559 2.00000 19 -19.8536 2.00000 20 -19.8467 2.00000 21 -19.8385 2.00000 22 -19.8151 2.00000 23 -19.7620 2.00000 24 -19.7617 2.00000 25 -19.6764 2.00000 26 -19.6544 2.00000 27 -19.6524 2.00000 28 -19.6418 2.00000 29 -19.5874 2.00000 30 -19.5802 2.00000 31 -19.5762 2.00000 32 -19.5731 2.00000 33 -19.5461 2.00000 34 -19.5197 2.00000 35 -19.5140 2.00000 36 -19.5065 2.00000 37 -19.3796 2.00000 38 -19.3656 2.00000 39 -19.3266 2.00000 40 -19.3228 2.00000 41 -19.2770 2.00000 42 -19.2681 2.00000 43 -19.2398 2.00000 44 -19.2246 2.00000 45 -19.2211 2.00000 46 -19.2181 2.00000 47 -19.1864 2.00000 48 -19.1648 2.00000 49 -19.1376 2.00000 50 -19.1376 2.00000 51 -18.9044 2.00000 52 -18.8647 2.00000 53 -18.8546 2.00000 54 -18.8516 2.00000 55 -18.8342 2.00000 56 -18.8067 2.00000 57 -18.8014 2.00000 58 -18.8010 2.00000 59 -18.7567 2.00000 60 -18.7382 2.00000 61 -18.7022 2.00000 62 -18.6812 2.00000 63 -13.4541 2.00000 64 -13.4539 2.00000 65 -12.9274 2.00000 66 -12.9263 2.00000 67 -12.9006 2.00000 68 -12.8998 2.00000 69 -12.7781 2.00000 70 -12.7776 2.00000 71 -11.5678 2.00000 72 -11.5673 2.00000 73 -11.5590 2.00000 74 -11.5581 2.00000 75 -11.5246 2.00000 76 -11.5244 2.00000 77 -11.1595 2.00000 78 -11.1594 2.00000 79 -11.1426 2.00000 80 -11.1422 2.00000 81 -11.1215 2.00000 82 -11.1209 2.00000 83 -11.1178 2.00000 84 -11.1166 2.00000 85 -11.0921 2.00000 86 -11.0920 2.00000 87 -11.0692 2.00000 88 -11.0691 2.00000 89 -11.0456 2.00000 90 -11.0452 2.00000 91 -11.0413 2.00000 92 -11.0411 2.00000 93 -11.0302 2.00000 94 -11.0301 2.00000 95 -9.5419 2.00000 96 -9.3857 2.00000 97 -9.3168 2.00000 98 -9.1755 2.00000 99 -8.9769 2.00000 100 -8.8317 2.00000 101 -8.7654 2.00000 102 -8.6475 2.00000 103 -8.0976 2.00000 104 -8.0240 2.00000 105 -7.8166 2.00000 106 -7.7606 2.00000 107 -7.7416 2.00000 108 -7.7068 2.00000 109 -7.7054 2.00000 110 -7.5946 2.00000 111 -7.5900 2.00000 112 -7.5841 2.00000 113 -7.5264 2.00000 114 -7.4684 2.00000 115 -7.4533 2.00000 116 -7.4329 2.00000 117 -7.4152 2.00000 118 -7.3843 2.00000 119 -7.3442 2.00000 120 -7.3436 2.00000 121 -7.2540 2.00000 122 -7.1884 2.00000 123 -7.1743 2.00000 124 -7.1335 2.00000 125 -7.0484 2.00000 126 -6.9983 2.00000 127 -6.9771 2.00000 128 -6.9576 2.00000 129 -6.7815 2.00000 130 -6.7258 2.00000 131 -6.6804 2.00000 132 -6.6755 2.00000 133 -6.6480 2.00000 134 -6.5989 2.00000 135 -6.5762 2.00000 136 -6.5540 2.00000 137 -6.4365 2.00000 138 -6.3635 2.00000 139 -6.2909 2.00000 140 -6.2532 2.00000 141 -6.2487 2.00000 142 -6.1478 2.00000 143 -6.1126 2.00000 144 -6.1102 2.00000 145 -5.9194 2.00000 146 -5.8953 2.00000 147 -5.7144 2.00000 148 -5.6880 2.00000 149 -5.3880 2.00000 150 -5.3688 2.00000 151 -5.2339 2.00000 152 -5.1843 2.00000 153 -4.9507 2.00000 154 -4.9346 2.00000 155 -4.8194 2.00000 156 -4.7971 2.00000 157 -4.7338 2.00000 158 -4.6979 2.00000 159 -4.6396 2.00000 160 -4.5994 2.00000 161 -4.5689 2.00000 162 -4.5161 2.00000 163 -4.4596 2.00000 164 -4.4590 2.00000 165 -4.3547 2.00000 166 -4.3459 2.00000 167 -4.1706 2.00000 168 -4.1449 2.00000 169 -3.8944 2.00000 170 -3.7923 2.00000 171 -3.7692 2.00000 172 -3.7499 2.00000 173 -3.6882 2.00000 174 -3.6732 2.00000 175 -3.6090 2.00000 176 -3.5509 2.00000 177 -3.4754 2.00000 178 -3.4744 2.00000 179 -3.4520 2.00000 180 -3.4065 2.00000 181 -3.3257 2.00000 182 -3.2693 2.00000 183 -3.2619 2.00000 184 -3.2389 2.00000 185 -3.2021 2.00000 186 -3.1928 2.00000 187 -3.1819 2.00000 188 -3.1599 2.00000 189 -3.1476 2.00000 190 -3.1074 2.00000 191 -3.0850 2.00000 192 -3.0131 2.00000 193 -2.9918 2.00000 194 -2.9614 2.00000 195 -2.9290 2.00000 196 -2.8646 2.00000 197 -2.8505 2.00000 198 -2.7959 2.00000 199 -2.7699 2.00000 200 -2.7498 2.00000 201 -2.7485 2.00000 202 -2.7125 2.00000 203 -2.5466 2.00000 204 -2.5374 2.00000 205 -2.5273 2.00000 206 -2.5226 2.00000 207 -2.4972 2.00000 208 -2.4944 2.00000 209 -2.3912 2.00000 210 -2.3474 2.00000 211 -2.3151 2.00000 212 -2.3134 2.00000 213 -2.2740 2.00000 214 -2.2584 2.00000 215 -2.2292 2.00000 216 -2.2286 2.00000 217 -2.1576 2.00000 218 -2.1377 2.00000 219 -2.0705 2.00000 220 -2.0174 2.00000 221 -1.9792 2.00000 222 -1.9656 2.00000 223 -1.8613 2.00000 224 -1.8083 2.00000 225 -1.8019 2.00000 226 -1.7571 2.00000 227 -1.7564 2.00000 228 -1.7334 2.00000 229 -1.6153 2.00000 230 -1.6124 2.00000 231 -1.5618 2.00000 232 -1.5548 2.00000 233 -1.5426 2.00000 234 -1.4955 2.00000 235 -1.4378 2.00000 236 -1.3881 2.00000 237 -1.3826 2.00000 238 -1.3287 2.00000 239 -1.3168 2.00000 240 -1.2801 2.00000 241 -1.2692 2.00000 242 -1.2614 2.00000 243 -1.2340 2.00000 244 -1.2336 2.00000 245 -1.2075 2.00000 246 -1.1752 2.00000 247 -1.1554 2.00000 248 -1.1269 2.00000 249 -1.1164 2.00000 250 -1.0935 2.00000 251 -1.0723 2.00000 252 -1.0664 2.00000 253 -1.0487 2.00000 254 -1.0029 2.00000 255 -0.9936 2.00000 256 -0.9577 2.00000 257 -0.9515 2.00000 258 -0.9383 2.00000 259 -0.9285 2.00000 260 -0.8996 2.00000 261 -0.8968 2.00000 262 -0.8619 2.00000 263 -0.8326 2.00000 264 -0.8220 2.00000 265 -0.8175 2.00000 266 -0.8122 2.00000 267 -0.8019 2.00000 268 -0.7436 2.00000 269 -0.7019 2.00000 270 -0.6971 2.00000 271 -0.6800 2.00000 272 -0.6674 2.00000 273 -0.6526 2.00000 274 -0.6524 2.00000 275 -0.5777 2.00000 276 -0.5656 2.00000 277 -0.5460 2.00000 278 -0.4346 2.00000 279 -0.4041 2.00000 280 -0.3829 2.00000 281 5.0174 0.00000 282 5.1569 0.00000 283 6.1080 0.00000 284 6.1507 0.00000 285 6.4361 0.00000 286 6.5790 0.00000 287 6.6001 0.00000 288 6.7851 0.00000 289 6.9551 0.00000 290 7.1000 0.00000 291 7.1154 0.00000 292 7.1611 0.00000 293 7.2453 0.00000 294 7.2511 0.00000 295 7.3044 0.00000 296 7.3870 0.00000 297 7.4067 0.00000 298 7.4818 0.00000 299 7.5403 0.00000 300 7.5683 0.00000 301 7.6150 0.00000 302 7.6682 0.00000 303 7.7020 0.00000 304 7.7432 0.00000 305 7.7778 0.00000 306 7.7895 0.00000 307 7.8712 0.00000 308 7.8897 0.00000 309 7.8983 0.00000 310 7.9069 0.00000 311 7.9555 0.00000 312 7.9737 0.00000 313 8.0084 0.00000 314 8.0205 0.00000 315 8.0623 0.00000 316 8.0735 0.00000 317 8.1550 0.00000 318 8.1784 0.00000 319 8.2078 0.00000 320 8.2392 0.00000 321 8.2610 0.00000 322 8.2787 0.00000 323 8.3281 0.00000 324 8.3832 0.00000 325 8.3926 0.00000 326 8.4205 0.00000 327 8.4335 0.00000 328 8.4435 0.00000 329 8.5078 0.00000 330 8.5444 0.00000 331 8.5773 0.00000 332 8.6053 0.00000 333 8.6425 0.00000 334 8.7219 0.00000 335 8.7223 0.00000 336 8.8083 0.00000 337 8.8284 0.00000 338 8.8471 0.00000 339 8.8899 0.00000 340 8.9114 0.00000 341 8.9316 0.00000 342 8.9530 0.00000 343 8.9692 0.00000 344 8.9867 0.00000 345 9.0210 0.00000 346 9.0412 0.00000 347 9.1269 0.00000 348 9.1421 0.00000 349 9.1918 0.00000 350 9.1957 0.00000 351 9.2349 0.00000 352 9.2696 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0541 2.00000 2 -28.0541 2.00000 3 -27.6120 2.00000 4 -27.6119 2.00000 5 -27.5498 2.00000 6 -27.5497 2.00000 7 -27.5430 2.00000 8 -27.5430 2.00000 9 -23.5668 2.00000 10 -23.5606 2.00000 11 -23.4995 2.00000 12 -23.4930 2.00000 13 -23.0446 2.00000 14 -23.0370 2.00000 15 -22.9851 2.00000 16 -22.9827 2.00000 17 -19.9773 2.00000 18 -19.9537 2.00000 19 -19.8565 2.00000 20 -19.8460 2.00000 21 -19.8285 2.00000 22 -19.8222 2.00000 23 -19.7626 2.00000 24 -19.7616 2.00000 25 -19.6768 2.00000 26 -19.6540 2.00000 27 -19.6531 2.00000 28 -19.6427 2.00000 29 -19.5875 2.00000 30 -19.5837 2.00000 31 -19.5761 2.00000 32 -19.5744 2.00000 33 -19.5404 2.00000 34 -19.5228 2.00000 35 -19.5149 2.00000 36 -19.5034 2.00000 37 -19.3765 2.00000 38 -19.3670 2.00000 39 -19.3315 2.00000 40 -19.3197 2.00000 41 -19.2761 2.00000 42 -19.2682 2.00000 43 -19.2437 2.00000 44 -19.2243 2.00000 45 -19.2221 2.00000 46 -19.2168 2.00000 47 -19.1796 2.00000 48 -19.1671 2.00000 49 -19.1421 2.00000 50 -19.1354 2.00000 51 -18.9041 2.00000 52 -18.8655 2.00000 53 -18.8537 2.00000 54 -18.8525 2.00000 55 -18.8347 2.00000 56 -18.8058 2.00000 57 -18.8021 2.00000 58 -18.8001 2.00000 59 -18.7566 2.00000 60 -18.7384 2.00000 61 -18.7026 2.00000 62 -18.6811 2.00000 63 -13.4548 2.00000 64 -13.4531 2.00000 65 -12.9303 2.00000 66 -12.9234 2.00000 67 -12.9017 2.00000 68 -12.8984 2.00000 69 -12.7795 2.00000 70 -12.7762 2.00000 71 -11.5683 2.00000 72 -11.5672 2.00000 73 -11.5588 2.00000 74 -11.5583 2.00000 75 -11.5246 2.00000 76 -11.5243 2.00000 77 -11.1624 2.00000 78 -11.1540 2.00000 79 -11.1462 2.00000 80 -11.1378 2.00000 81 -11.1265 2.00000 82 -11.1258 2.00000 83 -11.1159 2.00000 84 -11.1103 2.00000 85 -11.0954 2.00000 86 -11.0915 2.00000 87 -11.0720 2.00000 88 -11.0662 2.00000 89 -11.0471 2.00000 90 -11.0430 2.00000 91 -11.0428 2.00000 92 -11.0396 2.00000 93 -11.0310 2.00000 94 -11.0296 2.00000 95 -9.5467 2.00000 96 -9.3696 2.00000 97 -9.3190 2.00000 98 -9.1686 2.00000 99 -8.9892 2.00000 100 -8.8235 2.00000 101 -8.8224 2.00000 102 -8.5959 2.00000 103 -8.1069 2.00000 104 -8.0042 2.00000 105 -7.8233 2.00000 106 -7.7879 2.00000 107 -7.7329 2.00000 108 -7.7072 2.00000 109 -7.7035 2.00000 110 -7.6443 2.00000 111 -7.5882 2.00000 112 -7.5256 2.00000 113 -7.4871 2.00000 114 -7.4821 2.00000 115 -7.4752 2.00000 116 -7.4225 2.00000 117 -7.3960 2.00000 118 -7.3897 2.00000 119 -7.3502 2.00000 120 -7.3368 2.00000 121 -7.2538 2.00000 122 -7.2253 2.00000 123 -7.2001 2.00000 124 -7.1275 2.00000 125 -7.0592 2.00000 126 -6.9951 2.00000 127 -6.9463 2.00000 128 -6.9040 2.00000 129 -6.8640 2.00000 130 -6.7443 2.00000 131 -6.6658 2.00000 132 -6.6586 2.00000 133 -6.6450 2.00000 134 -6.5880 2.00000 135 -6.5695 2.00000 136 -6.5516 2.00000 137 -6.4138 2.00000 138 -6.3995 2.00000 139 -6.2883 2.00000 140 -6.2540 2.00000 141 -6.2440 2.00000 142 -6.1451 2.00000 143 -6.1220 2.00000 144 -6.1040 2.00000 145 -5.9298 2.00000 146 -5.8851 2.00000 147 -5.7052 2.00000 148 -5.6945 2.00000 149 -5.4186 2.00000 150 -5.3239 2.00000 151 -5.2552 2.00000 152 -5.1821 2.00000 153 -4.9815 2.00000 154 -4.9064 2.00000 155 -4.8347 2.00000 156 -4.7727 2.00000 157 -4.7078 2.00000 158 -4.6908 2.00000 159 -4.6247 2.00000 160 -4.6113 2.00000 161 -4.5952 2.00000 162 -4.5266 2.00000 163 -4.5078 2.00000 164 -4.4028 2.00000 165 -4.3651 2.00000 166 -4.3537 2.00000 167 -4.1748 2.00000 168 -4.1397 2.00000 169 -3.9097 2.00000 170 -3.7734 2.00000 171 -3.7640 2.00000 172 -3.7602 2.00000 173 -3.7040 2.00000 174 -3.6848 2.00000 175 -3.5596 2.00000 176 -3.5574 2.00000 177 -3.4919 2.00000 178 -3.4742 2.00000 179 -3.4316 2.00000 180 -3.4177 2.00000 181 -3.3292 2.00000 182 -3.2898 2.00000 183 -3.2661 2.00000 184 -3.2376 2.00000 185 -3.2178 2.00000 186 -3.1845 2.00000 187 -3.1744 2.00000 188 -3.1666 2.00000 189 -3.1226 2.00000 190 -3.1097 2.00000 191 -3.0719 2.00000 192 -3.0503 2.00000 193 -2.9974 2.00000 194 -2.9508 2.00000 195 -2.8938 2.00000 196 -2.8564 2.00000 197 -2.8260 2.00000 198 -2.7912 2.00000 199 -2.7869 2.00000 200 -2.7771 2.00000 201 -2.7217 2.00000 202 -2.7140 2.00000 203 -2.5725 2.00000 204 -2.5437 2.00000 205 -2.5283 2.00000 206 -2.5101 2.00000 207 -2.4994 2.00000 208 -2.4719 2.00000 209 -2.4045 2.00000 210 -2.3499 2.00000 211 -2.3381 2.00000 212 -2.2796 2.00000 213 -2.2792 2.00000 214 -2.2529 2.00000 215 -2.2299 2.00000 216 -2.2285 2.00000 217 -2.1666 2.00000 218 -2.1473 2.00000 219 -2.0458 2.00000 220 -1.9906 2.00000 221 -1.9899 2.00000 222 -1.9538 2.00000 223 -1.8948 2.00000 224 -1.8213 2.00000 225 -1.8067 2.00000 226 -1.7867 2.00000 227 -1.7367 2.00000 228 -1.7344 2.00000 229 -1.6171 2.00000 230 -1.5984 2.00000 231 -1.5649 2.00000 232 -1.5480 2.00000 233 -1.5477 2.00000 234 -1.4880 2.00000 235 -1.4194 2.00000 236 -1.4178 2.00000 237 -1.3818 2.00000 238 -1.3228 2.00000 239 -1.3042 2.00000 240 -1.3040 2.00000 241 -1.2913 2.00000 242 -1.2497 2.00000 243 -1.2456 2.00000 244 -1.2348 2.00000 245 -1.2000 2.00000 246 -1.1906 2.00000 247 -1.1463 2.00000 248 -1.1432 2.00000 249 -1.1065 2.00000 250 -1.0974 2.00000 251 -1.0689 2.00000 252 -1.0388 2.00000 253 -1.0244 2.00000 254 -1.0185 2.00000 255 -0.9688 2.00000 256 -0.9516 2.00000 257 -0.9507 2.00000 258 -0.9450 2.00000 259 -0.9406 2.00000 260 -0.9304 2.00000 261 -0.8883 2.00000 262 -0.8536 2.00000 263 -0.8518 2.00000 264 -0.8319 2.00000 265 -0.8284 2.00000 266 -0.7891 2.00000 267 -0.7870 2.00000 268 -0.7393 2.00000 269 -0.7034 2.00000 270 -0.6910 2.00000 271 -0.6765 2.00000 272 -0.6719 2.00000 273 -0.6631 2.00000 274 -0.6496 2.00000 275 -0.5841 2.00000 276 -0.5623 2.00000 277 -0.5400 2.00000 278 -0.4733 2.00000 279 -0.3992 2.00000 280 -0.3574 2.00000 281 5.2152 0.00000 282 5.3717 0.00000 283 5.4248 0.00000 284 5.9732 0.00000 285 6.5120 0.00000 286 6.6466 0.00000 287 6.8584 0.00000 288 6.8992 0.00000 289 7.0097 0.00000 290 7.1437 0.00000 291 7.1463 0.00000 292 7.1543 0.00000 293 7.1953 0.00000 294 7.3333 0.00000 295 7.3373 0.00000 296 7.3910 0.00000 297 7.4102 0.00000 298 7.4601 0.00000 299 7.5121 0.00000 300 7.5316 0.00000 301 7.5519 0.00000 302 7.7067 0.00000 303 7.7104 0.00000 304 7.7388 0.00000 305 7.7710 0.00000 306 7.8014 0.00000 307 7.8382 0.00000 308 7.8608 0.00000 309 7.8901 0.00000 310 7.9140 0.00000 311 7.9308 0.00000 312 7.9776 0.00000 313 8.0145 0.00000 314 8.0342 0.00000 315 8.0982 0.00000 316 8.1164 0.00000 317 8.1209 0.00000 318 8.1329 0.00000 319 8.1597 0.00000 320 8.2176 0.00000 321 8.2262 0.00000 322 8.2273 0.00000 323 8.3543 0.00000 324 8.4198 0.00000 325 8.4333 0.00000 326 8.4338 0.00000 327 8.4583 0.00000 328 8.4601 0.00000 329 8.5396 0.00000 330 8.5652 0.00000 331 8.5962 0.00000 332 8.6326 0.00000 333 8.6528 0.00000 334 8.7474 0.00000 335 8.7742 0.00000 336 8.7857 0.00000 337 8.7866 0.00000 338 8.8169 0.00000 339 8.8268 0.00000 340 8.8370 0.00000 341 8.8710 0.00000 342 8.8947 0.00000 343 8.9083 0.00000 344 9.0187 0.00000 345 9.0379 0.00000 346 9.0528 0.00000 347 9.0529 0.00000 348 9.0839 0.00000 349 9.1233 0.00000 350 9.2112 0.00000 351 9.2199 0.00000 352 9.2457 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0541 2.00000 2 -28.0541 2.00000 3 -27.6120 2.00000 4 -27.6119 2.00000 5 -27.5497 2.00000 6 -27.5496 2.00000 7 -27.5430 2.00000 8 -27.5430 2.00000 9 -23.5682 2.00000 10 -23.5588 2.00000 11 -23.4976 2.00000 12 -23.4946 2.00000 13 -23.0436 2.00000 14 -23.0383 2.00000 15 -22.9863 2.00000 16 -22.9815 2.00000 17 -19.9819 2.00000 18 -19.9609 2.00000 19 -19.8535 2.00000 20 -19.8442 2.00000 21 -19.8323 2.00000 22 -19.8167 2.00000 23 -19.7627 2.00000 24 -19.7546 2.00000 25 -19.6688 2.00000 26 -19.6544 2.00000 27 -19.6513 2.00000 28 -19.6481 2.00000 29 -19.5893 2.00000 30 -19.5768 2.00000 31 -19.5765 2.00000 32 -19.5703 2.00000 33 -19.5618 2.00000 34 -19.5195 2.00000 35 -19.5110 2.00000 36 -19.4975 2.00000 37 -19.3796 2.00000 38 -19.3650 2.00000 39 -19.3262 2.00000 40 -19.3223 2.00000 41 -19.2780 2.00000 42 -19.2681 2.00000 43 -19.2295 2.00000 44 -19.2207 2.00000 45 -19.2180 2.00000 46 -19.2172 2.00000 47 -19.1897 2.00000 48 -19.1612 2.00000 49 -19.1503 2.00000 50 -19.1395 2.00000 51 -18.9046 2.00000 52 -18.8650 2.00000 53 -18.8567 2.00000 54 -18.8536 2.00000 55 -18.8338 2.00000 56 -18.8072 2.00000 57 -18.8034 2.00000 58 -18.8026 2.00000 59 -18.7563 2.00000 60 -18.7374 2.00000 61 -18.7018 2.00000 62 -18.6810 2.00000 63 -13.4574 2.00000 64 -13.4570 2.00000 65 -12.9307 2.00000 66 -12.9249 2.00000 67 -12.8931 2.00000 68 -12.8922 2.00000 69 -12.7797 2.00000 70 -12.7756 2.00000 71 -11.5685 2.00000 72 -11.5681 2.00000 73 -11.5596 2.00000 74 -11.5579 2.00000 75 -11.5265 2.00000 76 -11.5259 2.00000 77 -11.1637 2.00000 78 -11.1548 2.00000 79 -11.1464 2.00000 80 -11.1388 2.00000 81 -11.1270 2.00000 82 -11.1246 2.00000 83 -11.1170 2.00000 84 -11.1102 2.00000 85 -11.0946 2.00000 86 -11.0918 2.00000 87 -11.0720 2.00000 88 -11.0666 2.00000 89 -11.0454 2.00000 90 -11.0439 2.00000 91 -11.0434 2.00000 92 -11.0404 2.00000 93 -11.0313 2.00000 94 -11.0296 2.00000 95 -9.5174 2.00000 96 -9.3308 2.00000 97 -9.2922 2.00000 98 -9.1149 2.00000 99 -9.0464 2.00000 100 -8.8468 2.00000 101 -8.8458 2.00000 102 -8.6972 2.00000 103 -8.0776 2.00000 104 -8.0126 2.00000 105 -7.8628 2.00000 106 -7.7542 2.00000 107 -7.7440 2.00000 108 -7.7400 2.00000 109 -7.7108 2.00000 110 -7.6522 2.00000 111 -7.5792 2.00000 112 -7.5484 2.00000 113 -7.5172 2.00000 114 -7.4773 2.00000 115 -7.4650 2.00000 116 -7.4415 2.00000 117 -7.3952 2.00000 118 -7.3600 2.00000 119 -7.3471 2.00000 120 -7.3097 2.00000 121 -7.2885 2.00000 122 -7.2317 2.00000 123 -7.1380 2.00000 124 -7.1130 2.00000 125 -7.0421 2.00000 126 -6.9508 2.00000 127 -6.9496 2.00000 128 -6.9432 2.00000 129 -6.7645 2.00000 130 -6.7544 2.00000 131 -6.6723 2.00000 132 -6.6425 2.00000 133 -6.6420 2.00000 134 -6.6347 2.00000 135 -6.5835 2.00000 136 -6.5220 2.00000 137 -6.4420 2.00000 138 -6.3426 2.00000 139 -6.2840 2.00000 140 -6.2726 2.00000 141 -6.2460 2.00000 142 -6.1709 2.00000 143 -6.1466 2.00000 144 -6.1001 2.00000 145 -5.9171 2.00000 146 -5.9003 2.00000 147 -5.7268 2.00000 148 -5.6738 2.00000 149 -5.4006 2.00000 150 -5.3371 2.00000 151 -5.1865 2.00000 152 -5.1689 2.00000 153 -5.0141 2.00000 154 -4.9153 2.00000 155 -4.8765 2.00000 156 -4.7691 2.00000 157 -4.7430 2.00000 158 -4.6816 2.00000 159 -4.6719 2.00000 160 -4.5749 2.00000 161 -4.5604 2.00000 162 -4.5557 2.00000 163 -4.4894 2.00000 164 -4.3991 2.00000 165 -4.3295 2.00000 166 -4.2873 2.00000 167 -4.2464 2.00000 168 -4.2173 2.00000 169 -3.8636 2.00000 170 -3.8574 2.00000 171 -3.8176 2.00000 172 -3.7441 2.00000 173 -3.6531 2.00000 174 -3.6389 2.00000 175 -3.5929 2.00000 176 -3.5252 2.00000 177 -3.4038 2.00000 178 -3.3631 2.00000 179 -3.3572 2.00000 180 -3.3310 2.00000 181 -3.2837 2.00000 182 -3.2806 2.00000 183 -3.2440 2.00000 184 -3.2292 2.00000 185 -3.2117 2.00000 186 -3.1943 2.00000 187 -3.1787 2.00000 188 -3.1605 2.00000 189 -3.1595 2.00000 190 -3.1463 2.00000 191 -3.0734 2.00000 192 -3.0689 2.00000 193 -3.0272 2.00000 194 -3.0138 2.00000 195 -2.9089 2.00000 196 -2.8923 2.00000 197 -2.8691 2.00000 198 -2.8508 2.00000 199 -2.8265 2.00000 200 -2.7815 2.00000 201 -2.7449 2.00000 202 -2.6872 2.00000 203 -2.5972 2.00000 204 -2.5845 2.00000 205 -2.5814 2.00000 206 -2.5805 2.00000 207 -2.5019 2.00000 208 -2.4983 2.00000 209 -2.3675 2.00000 210 -2.3532 2.00000 211 -2.3196 2.00000 212 -2.3083 2.00000 213 -2.2602 2.00000 214 -2.2469 2.00000 215 -2.2296 2.00000 216 -2.2030 2.00000 217 -2.1806 2.00000 218 -2.0925 2.00000 219 -1.9978 2.00000 220 -1.9792 2.00000 221 -1.9102 2.00000 222 -1.9069 2.00000 223 -1.8832 2.00000 224 -1.8065 2.00000 225 -1.7781 2.00000 226 -1.7772 2.00000 227 -1.7690 2.00000 228 -1.7654 2.00000 229 -1.5869 2.00000 230 -1.5803 2.00000 231 -1.5664 2.00000 232 -1.5607 2.00000 233 -1.5431 2.00000 234 -1.5106 2.00000 235 -1.4323 2.00000 236 -1.4038 2.00000 237 -1.4020 2.00000 238 -1.3478 2.00000 239 -1.3183 2.00000 240 -1.2845 2.00000 241 -1.2582 2.00000 242 -1.2559 2.00000 243 -1.2499 2.00000 244 -1.2382 2.00000 245 -1.2041 2.00000 246 -1.1869 2.00000 247 -1.1352 2.00000 248 -1.1244 2.00000 249 -1.1162 2.00000 250 -1.0983 2.00000 251 -1.0466 2.00000 252 -1.0438 2.00000 253 -1.0374 2.00000 254 -0.9926 2.00000 255 -0.9764 2.00000 256 -0.9684 2.00000 257 -0.9677 2.00000 258 -0.9622 2.00000 259 -0.9158 2.00000 260 -0.9143 2.00000 261 -0.8944 2.00000 262 -0.8891 2.00000 263 -0.8685 2.00000 264 -0.8633 2.00000 265 -0.8437 2.00000 266 -0.8243 2.00000 267 -0.7969 2.00000 268 -0.7525 2.00000 269 -0.7386 2.00000 270 -0.7172 2.00000 271 -0.7071 2.00000 272 -0.6675 2.00000 273 -0.6505 2.00000 274 -0.6332 2.00000 275 -0.5757 2.00000 276 -0.5587 2.00000 277 -0.5181 2.00000 278 -0.4962 2.00000 279 -0.3957 2.00000 280 -0.3567 2.00000 281 5.2157 0.00000 282 5.4601 0.00000 283 6.2229 0.00000 284 6.2287 0.00000 285 6.3568 0.00000 286 6.3760 0.00000 287 6.5801 0.00000 288 6.7199 0.00000 289 6.8021 0.00000 290 6.8637 0.00000 291 7.0391 0.00000 292 7.0806 0.00000 293 7.1206 0.00000 294 7.1354 0.00000 295 7.2168 0.00000 296 7.2697 0.00000 297 7.3474 0.00000 298 7.3783 0.00000 299 7.4403 0.00000 300 7.5992 0.00000 301 7.6009 0.00000 302 7.6115 0.00000 303 7.7311 0.00000 304 7.7356 0.00000 305 7.7812 0.00000 306 7.8432 0.00000 307 7.8589 0.00000 308 7.9476 0.00000 309 7.9735 0.00000 310 8.0026 0.00000 311 8.0276 0.00000 312 8.0421 0.00000 313 8.0664 0.00000 314 8.0671 0.00000 315 8.1104 0.00000 316 8.1114 0.00000 317 8.1962 0.00000 318 8.2263 0.00000 319 8.2374 0.00000 320 8.2755 0.00000 321 8.3221 0.00000 322 8.3232 0.00000 323 8.3469 0.00000 324 8.3721 0.00000 325 8.4967 0.00000 326 8.5042 0.00000 327 8.5059 0.00000 328 8.5164 0.00000 329 8.5319 0.00000 330 8.5575 0.00000 331 8.6412 0.00000 332 8.7179 0.00000 333 8.7358 0.00000 334 8.7577 0.00000 335 8.7601 0.00000 336 8.7824 0.00000 337 8.7996 0.00000 338 8.8581 0.00000 339 8.8969 0.00000 340 8.9098 0.00000 341 8.9207 0.00000 342 8.9278 0.00000 343 8.9923 0.00000 344 8.9997 0.00000 345 9.0232 0.00000 346 9.0992 0.00000 347 9.1005 0.00000 348 9.1300 0.00000 349 9.1355 0.00000 350 9.1598 0.00000 351 9.2236 0.00000 352 9.2298 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0541 2.00000 2 -28.0541 2.00000 3 -27.6120 2.00000 4 -27.6120 2.00000 5 -27.5497 2.00000 6 -27.5497 2.00000 7 -27.5430 2.00000 8 -27.5430 2.00000 9 -23.5674 2.00000 10 -23.5597 2.00000 11 -23.4985 2.00000 12 -23.4937 2.00000 13 -23.0442 2.00000 14 -23.0378 2.00000 15 -22.9857 2.00000 16 -22.9821 2.00000 17 -19.9812 2.00000 18 -19.9620 2.00000 19 -19.8499 2.00000 20 -19.8430 2.00000 21 -19.8397 2.00000 22 -19.8129 2.00000 23 -19.7599 2.00000 24 -19.7592 2.00000 25 -19.6652 2.00000 26 -19.6558 2.00000 27 -19.6512 2.00000 28 -19.6496 2.00000 29 -19.5935 2.00000 30 -19.5795 2.00000 31 -19.5769 2.00000 32 -19.5701 2.00000 33 -19.5571 2.00000 34 -19.5178 2.00000 35 -19.5153 2.00000 36 -19.4944 2.00000 37 -19.3781 2.00000 38 -19.3658 2.00000 39 -19.3266 2.00000 40 -19.3228 2.00000 41 -19.2770 2.00000 42 -19.2682 2.00000 43 -19.2303 2.00000 44 -19.2252 2.00000 45 -19.2182 2.00000 46 -19.2177 2.00000 47 -19.1822 2.00000 48 -19.1632 2.00000 49 -19.1474 2.00000 50 -19.1433 2.00000 51 -18.9052 2.00000 52 -18.8650 2.00000 53 -18.8567 2.00000 54 -18.8539 2.00000 55 -18.8343 2.00000 56 -18.8067 2.00000 57 -18.8030 2.00000 58 -18.8025 2.00000 59 -18.7563 2.00000 60 -18.7377 2.00000 61 -18.7020 2.00000 62 -18.6811 2.00000 63 -13.4575 2.00000 64 -13.4569 2.00000 65 -12.9280 2.00000 66 -12.9279 2.00000 67 -12.8930 2.00000 68 -12.8921 2.00000 69 -12.7776 2.00000 70 -12.7774 2.00000 71 -11.5687 2.00000 72 -11.5683 2.00000 73 -11.5592 2.00000 74 -11.5584 2.00000 75 -11.5263 2.00000 76 -11.5261 2.00000 77 -11.1606 2.00000 78 -11.1605 2.00000 79 -11.1427 2.00000 80 -11.1423 2.00000 81 -11.1219 2.00000 82 -11.1212 2.00000 83 -11.1185 2.00000 84 -11.1173 2.00000 85 -11.0922 2.00000 86 -11.0921 2.00000 87 -11.0695 2.00000 88 -11.0693 2.00000 89 -11.0448 2.00000 90 -11.0445 2.00000 91 -11.0422 2.00000 92 -11.0420 2.00000 93 -11.0305 2.00000 94 -11.0302 2.00000 95 -9.5172 2.00000 96 -9.3305 2.00000 97 -9.2910 2.00000 98 -9.1182 2.00000 99 -9.0374 2.00000 100 -8.8584 2.00000 101 -8.8458 2.00000 102 -8.6932 2.00000 103 -8.0690 2.00000 104 -8.0203 2.00000 105 -7.8589 2.00000 106 -7.7659 2.00000 107 -7.7596 2.00000 108 -7.7212 2.00000 109 -7.7010 2.00000 110 -7.6188 2.00000 111 -7.6065 2.00000 112 -7.5744 2.00000 113 -7.5458 2.00000 114 -7.4637 2.00000 115 -7.4438 2.00000 116 -7.4165 2.00000 117 -7.3910 2.00000 118 -7.3842 2.00000 119 -7.3403 2.00000 120 -7.3112 2.00000 121 -7.2766 2.00000 122 -7.2332 2.00000 123 -7.1474 2.00000 124 -7.1006 2.00000 125 -7.0767 2.00000 126 -6.9427 2.00000 127 -6.9363 2.00000 128 -6.9153 2.00000 129 -6.8068 2.00000 130 -6.7505 2.00000 131 -6.7045 2.00000 132 -6.6766 2.00000 133 -6.6242 2.00000 134 -6.5944 2.00000 135 -6.5724 2.00000 136 -6.5350 2.00000 137 -6.4242 2.00000 138 -6.3148 2.00000 139 -6.3072 2.00000 140 -6.2703 2.00000 141 -6.2511 2.00000 142 -6.1639 2.00000 143 -6.1606 2.00000 144 -6.0992 2.00000 145 -5.9166 2.00000 146 -5.8999 2.00000 147 -5.7111 2.00000 148 -5.6913 2.00000 149 -5.3759 2.00000 150 -5.3450 2.00000 151 -5.1984 2.00000 152 -5.1849 2.00000 153 -4.9750 2.00000 154 -4.9707 2.00000 155 -4.8130 2.00000 156 -4.7865 2.00000 157 -4.7274 2.00000 158 -4.7195 2.00000 159 -4.6379 2.00000 160 -4.5939 2.00000 161 -4.5659 2.00000 162 -4.5497 2.00000 163 -4.4593 2.00000 164 -4.4467 2.00000 165 -4.3284 2.00000 166 -4.2945 2.00000 167 -4.2538 2.00000 168 -4.2093 2.00000 169 -3.8719 2.00000 170 -3.8572 2.00000 171 -3.8185 2.00000 172 -3.7353 2.00000 173 -3.6502 2.00000 174 -3.6442 2.00000 175 -3.5884 2.00000 176 -3.5148 2.00000 177 -3.3919 2.00000 178 -3.3850 2.00000 179 -3.3361 2.00000 180 -3.3280 2.00000 181 -3.3144 2.00000 182 -3.2708 2.00000 183 -3.2654 2.00000 184 -3.2382 2.00000 185 -3.2282 2.00000 186 -3.1801 2.00000 187 -3.1755 2.00000 188 -3.1490 2.00000 189 -3.1349 2.00000 190 -3.1286 2.00000 191 -3.0860 2.00000 192 -3.0543 2.00000 193 -3.0332 2.00000 194 -3.0171 2.00000 195 -2.9069 2.00000 196 -2.8700 2.00000 197 -2.8587 2.00000 198 -2.8531 2.00000 199 -2.7941 2.00000 200 -2.7859 2.00000 201 -2.7505 2.00000 202 -2.7450 2.00000 203 -2.6003 2.00000 204 -2.6000 2.00000 205 -2.5835 2.00000 206 -2.5687 2.00000 207 -2.5018 2.00000 208 -2.4973 2.00000 209 -2.3563 2.00000 210 -2.3215 2.00000 211 -2.3164 2.00000 212 -2.3143 2.00000 213 -2.2738 2.00000 214 -2.2606 2.00000 215 -2.2130 2.00000 216 -2.2092 2.00000 217 -2.1870 2.00000 218 -2.1102 2.00000 219 -2.0007 2.00000 220 -1.9867 2.00000 221 -1.9042 2.00000 222 -1.8953 2.00000 223 -1.8883 2.00000 224 -1.8024 2.00000 225 -1.7905 2.00000 226 -1.7834 2.00000 227 -1.7786 2.00000 228 -1.7638 2.00000 229 -1.5957 2.00000 230 -1.5761 2.00000 231 -1.5673 2.00000 232 -1.5558 2.00000 233 -1.5132 2.00000 234 -1.5068 2.00000 235 -1.4386 2.00000 236 -1.4060 2.00000 237 -1.4023 2.00000 238 -1.3572 2.00000 239 -1.3178 2.00000 240 -1.2754 2.00000 241 -1.2578 2.00000 242 -1.2566 2.00000 243 -1.2520 2.00000 244 -1.2289 2.00000 245 -1.2002 2.00000 246 -1.1847 2.00000 247 -1.1595 2.00000 248 -1.1225 2.00000 249 -1.1214 2.00000 250 -1.0845 2.00000 251 -1.0580 2.00000 252 -1.0535 2.00000 253 -1.0352 2.00000 254 -0.9973 2.00000 255 -0.9716 2.00000 256 -0.9707 2.00000 257 -0.9601 2.00000 258 -0.9502 2.00000 259 -0.9389 2.00000 260 -0.9252 2.00000 261 -0.8875 2.00000 262 -0.8745 2.00000 263 -0.8609 2.00000 264 -0.8569 2.00000 265 -0.8227 2.00000 266 -0.8218 2.00000 267 -0.7973 2.00000 268 -0.7460 2.00000 269 -0.7384 2.00000 270 -0.7151 2.00000 271 -0.7106 2.00000 272 -0.6642 2.00000 273 -0.6593 2.00000 274 -0.6506 2.00000 275 -0.5787 2.00000 276 -0.5644 2.00000 277 -0.5605 2.00000 278 -0.4319 2.00000 279 -0.4002 2.00000 280 -0.3815 2.00000 281 5.4024 0.00000 282 5.6798 0.00000 283 5.7733 0.00000 284 5.8762 0.00000 285 6.4261 0.00000 286 6.4558 0.00000 287 6.5701 0.00000 288 6.7012 0.00000 289 6.7949 0.00000 290 6.8904 0.00000 291 7.1060 0.00000 292 7.1252 0.00000 293 7.1336 0.00000 294 7.2288 0.00000 295 7.2548 0.00000 296 7.3972 0.00000 297 7.3973 0.00000 298 7.4825 0.00000 299 7.4860 0.00000 300 7.5565 0.00000 301 7.5832 0.00000 302 7.6521 0.00000 303 7.6771 0.00000 304 7.7747 0.00000 305 7.8198 0.00000 306 7.8518 0.00000 307 7.8539 0.00000 308 7.8770 0.00000 309 7.9173 0.00000 310 7.9407 0.00000 311 7.9824 0.00000 312 7.9932 0.00000 313 8.0572 0.00000 314 8.0915 0.00000 315 8.1024 0.00000 316 8.1091 0.00000 317 8.1498 0.00000 318 8.1698 0.00000 319 8.2382 0.00000 320 8.2490 0.00000 321 8.3619 0.00000 322 8.3625 0.00000 323 8.3900 0.00000 324 8.3975 0.00000 325 8.4383 0.00000 326 8.4536 0.00000 327 8.4980 0.00000 328 8.5055 0.00000 329 8.5551 0.00000 330 8.5620 0.00000 331 8.6141 0.00000 332 8.6454 0.00000 333 8.6547 0.00000 334 8.7181 0.00000 335 8.7604 0.00000 336 8.7677 0.00000 337 8.8134 0.00000 338 8.8356 0.00000 339 8.8774 0.00000 340 8.9263 0.00000 341 8.9297 0.00000 342 8.9824 0.00000 343 9.0013 0.00000 344 9.0030 0.00000 345 9.0738 0.00000 346 9.0802 0.00000 347 9.1328 0.00000 348 9.1403 0.00000 349 9.1691 0.00000 350 9.1872 0.00000 351 9.2144 0.00000 352 9.2524 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0541 2.00000 2 -28.0541 2.00000 3 -27.6120 2.00000 4 -27.6119 2.00000 5 -27.5497 2.00000 6 -27.5496 2.00000 7 -27.5430 2.00000 8 -27.5430 2.00000 9 -23.5666 2.00000 10 -23.5604 2.00000 11 -23.4994 2.00000 12 -23.4929 2.00000 13 -23.0448 2.00000 14 -23.0372 2.00000 15 -22.9852 2.00000 16 -22.9827 2.00000 17 -19.9832 2.00000 18 -19.9594 2.00000 19 -19.8533 2.00000 20 -19.8425 2.00000 21 -19.8325 2.00000 22 -19.8162 2.00000 23 -19.7607 2.00000 24 -19.7600 2.00000 25 -19.6633 2.00000 26 -19.6581 2.00000 27 -19.6514 2.00000 28 -19.6497 2.00000 29 -19.5925 2.00000 30 -19.5825 2.00000 31 -19.5763 2.00000 32 -19.5704 2.00000 33 -19.5554 2.00000 34 -19.5204 2.00000 35 -19.5152 2.00000 36 -19.4917 2.00000 37 -19.3754 2.00000 38 -19.3669 2.00000 39 -19.3313 2.00000 40 -19.3198 2.00000 41 -19.2760 2.00000 42 -19.2682 2.00000 43 -19.2335 2.00000 44 -19.2254 2.00000 45 -19.2186 2.00000 46 -19.2180 2.00000 47 -19.1754 2.00000 48 -19.1643 2.00000 49 -19.1475 2.00000 50 -19.1457 2.00000 51 -18.9044 2.00000 52 -18.8663 2.00000 53 -18.8565 2.00000 54 -18.8543 2.00000 55 -18.8349 2.00000 56 -18.8059 2.00000 57 -18.8028 2.00000 58 -18.8022 2.00000 59 -18.7560 2.00000 60 -18.7380 2.00000 61 -18.7023 2.00000 62 -18.6811 2.00000 63 -13.4580 2.00000 64 -13.4564 2.00000 65 -12.9301 2.00000 66 -12.9256 2.00000 67 -12.8942 2.00000 68 -12.8907 2.00000 69 -12.7797 2.00000 70 -12.7753 2.00000 71 -11.5689 2.00000 72 -11.5683 2.00000 73 -11.5605 2.00000 74 -11.5571 2.00000 75 -11.5264 2.00000 76 -11.5261 2.00000 77 -11.1635 2.00000 78 -11.1551 2.00000 79 -11.1469 2.00000 80 -11.1383 2.00000 81 -11.1264 2.00000 82 -11.1254 2.00000 83 -11.1164 2.00000 84 -11.1116 2.00000 85 -11.0955 2.00000 86 -11.0914 2.00000 87 -11.0722 2.00000 88 -11.0662 2.00000 89 -11.0457 2.00000 90 -11.0442 2.00000 91 -11.0436 2.00000 92 -11.0400 2.00000 93 -11.0311 2.00000 94 -11.0293 2.00000 95 -9.5164 2.00000 96 -9.3305 2.00000 97 -9.2890 2.00000 98 -9.1220 2.00000 99 -9.0302 2.00000 100 -8.8583 2.00000 101 -8.8567 2.00000 102 -8.6885 2.00000 103 -8.0764 2.00000 104 -8.0051 2.00000 105 -7.8578 2.00000 106 -7.7964 2.00000 107 -7.7499 2.00000 108 -7.7166 2.00000 109 -7.6948 2.00000 110 -7.6475 2.00000 111 -7.5897 2.00000 112 -7.5364 2.00000 113 -7.5337 2.00000 114 -7.4771 2.00000 115 -7.4716 2.00000 116 -7.4302 2.00000 117 -7.3777 2.00000 118 -7.3716 2.00000 119 -7.3318 2.00000 120 -7.3288 2.00000 121 -7.2747 2.00000 122 -7.2179 2.00000 123 -7.1710 2.00000 124 -7.1198 2.00000 125 -7.0389 2.00000 126 -6.9375 2.00000 127 -6.9291 2.00000 128 -6.9236 2.00000 129 -6.8271 2.00000 130 -6.7599 2.00000 131 -6.6765 2.00000 132 -6.6623 2.00000 133 -6.6612 2.00000 134 -6.6353 2.00000 135 -6.5457 2.00000 136 -6.5160 2.00000 137 -6.4164 2.00000 138 -6.3149 2.00000 139 -6.3056 2.00000 140 -6.2694 2.00000 141 -6.2503 2.00000 142 -6.1899 2.00000 143 -6.1412 2.00000 144 -6.0979 2.00000 145 -5.9332 2.00000 146 -5.8778 2.00000 147 -5.7133 2.00000 148 -5.7002 2.00000 149 -5.3886 2.00000 150 -5.2913 2.00000 151 -5.2334 2.00000 152 -5.1811 2.00000 153 -5.0011 2.00000 154 -4.9582 2.00000 155 -4.8559 2.00000 156 -4.7467 2.00000 157 -4.7304 2.00000 158 -4.6749 2.00000 159 -4.6329 2.00000 160 -4.6106 2.00000 161 -4.5788 2.00000 162 -4.5361 2.00000 163 -4.5062 2.00000 164 -4.4302 2.00000 165 -4.3210 2.00000 166 -4.3038 2.00000 167 -4.2515 2.00000 168 -4.2125 2.00000 169 -3.8745 2.00000 170 -3.8528 2.00000 171 -3.8269 2.00000 172 -3.7303 2.00000 173 -3.6555 2.00000 174 -3.6531 2.00000 175 -3.5423 2.00000 176 -3.5068 2.00000 177 -3.4125 2.00000 178 -3.3869 2.00000 179 -3.3474 2.00000 180 -3.3108 2.00000 181 -3.3000 2.00000 182 -3.2971 2.00000 183 -3.2786 2.00000 184 -3.2293 2.00000 185 -3.2108 2.00000 186 -3.1818 2.00000 187 -3.1579 2.00000 188 -3.1417 2.00000 189 -3.1275 2.00000 190 -3.1232 2.00000 191 -3.1009 2.00000 192 -3.0749 2.00000 193 -3.0445 2.00000 194 -3.0212 2.00000 195 -2.9125 2.00000 196 -2.9104 2.00000 197 -2.8474 2.00000 198 -2.8158 2.00000 199 -2.7718 2.00000 200 -2.7697 2.00000 201 -2.7582 2.00000 202 -2.7503 2.00000 203 -2.6147 2.00000 204 -2.5996 2.00000 205 -2.5834 2.00000 206 -2.5615 2.00000 207 -2.4929 2.00000 208 -2.4872 2.00000 209 -2.3950 2.00000 210 -2.3203 2.00000 211 -2.3093 2.00000 212 -2.2946 2.00000 213 -2.2846 2.00000 214 -2.2573 2.00000 215 -2.2305 2.00000 216 -2.1930 2.00000 217 -2.1711 2.00000 218 -2.1264 2.00000 219 -2.0102 2.00000 220 -1.9746 2.00000 221 -1.9133 2.00000 222 -1.8944 2.00000 223 -1.8931 2.00000 224 -1.8270 2.00000 225 -1.7859 2.00000 226 -1.7795 2.00000 227 -1.7762 2.00000 228 -1.7745 2.00000 229 -1.5871 2.00000 230 -1.5681 2.00000 231 -1.5674 2.00000 232 -1.5637 2.00000 233 -1.5059 2.00000 234 -1.4963 2.00000 235 -1.4260 2.00000 236 -1.4106 2.00000 237 -1.4014 2.00000 238 -1.3400 2.00000 239 -1.3087 2.00000 240 -1.3042 2.00000 241 -1.2814 2.00000 242 -1.2675 2.00000 243 -1.2623 2.00000 244 -1.2346 2.00000 245 -1.2066 2.00000 246 -1.2061 2.00000 247 -1.1536 2.00000 248 -1.1388 2.00000 249 -1.1061 2.00000 250 -1.0646 2.00000 251 -1.0527 2.00000 252 -1.0378 2.00000 253 -1.0246 2.00000 254 -0.9747 2.00000 255 -0.9743 2.00000 256 -0.9721 2.00000 257 -0.9447 2.00000 258 -0.9299 2.00000 259 -0.9146 2.00000 260 -0.9131 2.00000 261 -0.9106 2.00000 262 -0.9077 2.00000 263 -0.8985 2.00000 264 -0.8662 2.00000 265 -0.8338 2.00000 266 -0.7954 2.00000 267 -0.7934 2.00000 268 -0.7431 2.00000 269 -0.7250 2.00000 270 -0.7046 2.00000 271 -0.7046 2.00000 272 -0.6876 2.00000 273 -0.6606 2.00000 274 -0.6503 2.00000 275 -0.5881 2.00000 276 -0.5615 2.00000 277 -0.5572 2.00000 278 -0.4720 2.00000 279 -0.3886 2.00000 280 -0.3589 2.00000 281 5.4979 0.00000 282 5.7121 0.00000 283 5.9309 0.00000 284 5.9314 0.00000 285 6.0773 0.00000 286 6.2118 0.00000 287 6.3445 0.00000 288 6.7299 0.00000 289 6.9825 0.00000 290 6.9960 0.00000 291 7.1448 0.00000 292 7.1768 0.00000 293 7.2338 0.00000 294 7.2466 0.00000 295 7.3379 0.00000 296 7.3824 0.00000 297 7.4258 0.00000 298 7.4587 0.00000 299 7.4772 0.00000 300 7.5763 0.00000 301 7.6355 0.00000 302 7.6429 0.00000 303 7.7281 0.00000 304 7.7418 0.00000 305 7.7877 0.00000 306 7.8343 0.00000 307 7.8521 0.00000 308 7.8815 0.00000 309 7.9263 0.00000 310 7.9302 0.00000 311 7.9716 0.00000 312 8.0051 0.00000 313 8.0274 0.00000 314 8.0837 0.00000 315 8.1272 0.00000 316 8.1309 0.00000 317 8.1826 0.00000 318 8.1899 0.00000 319 8.1990 0.00000 320 8.2252 0.00000 321 8.2818 0.00000 322 8.2847 0.00000 323 8.3462 0.00000 324 8.3575 0.00000 325 8.4024 0.00000 326 8.4345 0.00000 327 8.4770 0.00000 328 8.5348 0.00000 329 8.5592 0.00000 330 8.6571 0.00000 331 8.6608 0.00000 332 8.7088 0.00000 333 8.7140 0.00000 334 8.7269 0.00000 335 8.7521 0.00000 336 8.7856 0.00000 337 8.7939 0.00000 338 8.8471 0.00000 339 8.8887 0.00000 340 8.9255 0.00000 341 8.9307 0.00000 342 8.9405 0.00000 343 8.9443 0.00000 344 9.0153 0.00000 345 9.0285 0.00000 346 9.0432 0.00000 347 9.1613 0.00000 348 9.1803 0.00000 349 9.1917 0.00000 350 9.2009 0.00000 351 9.2320 0.00000 352 9.2633 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.720 0.136 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.136 -2.151 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.744 -0.000 -0.000 -16.498 -0.000 -0.000 -0.001 -0.001 -0.000 -16.746 0.001 -0.000 -16.499 0.001 -0.001 -0.001 -0.000 0.001 -16.745 -0.000 0.001 -16.499 -0.000 -0.000 -16.498 -0.000 -0.000 -16.248 -0.000 -0.000 -0.001 -0.001 -0.000 -16.499 0.001 -0.000 -16.249 0.001 -0.001 -0.001 -0.000 0.001 -16.499 -0.000 0.001 -16.249 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.024 0.000 0.020 0.024 0.000 0.000 0.000 -0.000 0.000 -0.006 0.221 0.000 0.092 0.021 0.000 -0.079 -0.008 0.000 0.000 0.002 -0.001 -0.000 0.000 0.000 3.351 0.000 0.000 -1.326 0.000 0.000 0.033 0.012 0.000 0.000 0.000 -0.019 0.092 0.000 3.278 -0.003 0.000 -1.277 0.010 0.000 0.000 0.035 -0.016 -0.008 -0.024 0.021 0.000 -0.003 3.274 0.000 0.010 -1.267 0.000 0.000 -0.021 -0.010 -0.007 0.000 0.000 -1.326 0.000 0.000 1.313 0.000 0.000 -0.026 -0.010 0.000 0.000 0.000 0.020 -0.079 0.000 -1.277 0.010 0.000 1.284 -0.016 0.000 0.000 -0.028 0.016 0.007 0.024 -0.008 0.000 0.010 -1.267 0.000 -0.016 1.270 0.000 0.000 0.016 0.010 0.008 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.012 0.000 0.000 -0.010 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.002 0.000 0.035 -0.021 0.000 -0.028 0.016 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.016 -0.010 0.000 0.016 0.010 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.008 -0.007 0.000 0.007 0.008 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2989163 Edisp (eV): -12.62997 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.71004 1157.71004 1157.71004 Ewald -5283.05752 -8292.57948 -7386.54504 0.00000 0.00000 441.82027 Hartree 5931.09860 3870.53943 4307.63900 -0.00001 0.00006 287.89282 E(xc) -2509.51362 -2513.90882 -2511.40113 0.00014 0.00003 1.24240 Local -8930.48061 -4061.86390 -5230.15644 0.00173 -0.00007 -700.69460 n-local -688.07728 -696.59400 -689.92839 -0.01462 0.00006 -1.04470 augment 157.19456 169.54531 157.13194 -0.00082 -0.00003 -1.12324 Kinetic 10181.20223 10379.86534 10207.00650 0.06241 0.00015 -26.73143 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.73807 -14.62991 -13.48818 -0.00000 0.00000 0.30411 ------------------------------------------------------------------------------------- Total 2.33833 -1.91600 -2.03168 0.00000 0.00000 1.66562 in kB 2.51183 -2.05816 -2.18243 0.00000 0.00000 1.78921 external pressure = -0.58 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1491.51 direct lattice vectors reciprocal lattice vectors 19.700520106 0.000000000 -0.125215714 0.050789823 -0.062372375 0.004679282 9.850260053 8.016369436 -0.062607857 0.000000000 0.124744750 0.000000000 -0.870616433 0.000000000 9.449837062 0.000672994 0.000000000 0.105883934 length of vectors 19.700918035 12.700146527 9.489857400 0.080571800 0.124744750 0.105886072 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.563E-05 0.541E+02 0.129E+03 0.154E-10 -.546E+02 0.555E+00 0.000E+00 0.538E+00 -.527E-02 0.113E-05 0.284E-02 0.130E+03 -.563E-05 -.541E+02 -.129E+03 -.262E-11 0.546E+02 -.555E+00 0.000E+00 -.538E+00 0.527E-02 -.113E-05 -.284E-02 -.131E+03 -.439E-05 0.518E+02 0.130E+03 -.214E-11 -.523E+02 0.940E+00 0.000E+00 0.513E+00 0.148E-01 -.818E-06 0.185E-02 0.131E+03 0.439E-05 -.518E+02 -.130E+03 0.484E-11 0.523E+02 -.940E+00 0.000E+00 -.513E+00 -.148E-01 0.818E-06 -.185E-02 -.334E+02 -.765E+02 -.660E+02 0.328E+02 0.759E+02 0.666E+02 0.457E+00 0.638E+00 -.498E+00 0.729E-03 0.470E-02 -.617E-02 0.334E+02 -.765E+02 0.660E+02 -.328E+02 0.759E+02 -.666E+02 -.457E+00 0.638E+00 0.498E+00 -.729E-03 0.470E-02 0.618E-02 0.334E+02 0.765E+02 0.660E+02 -.328E+02 -.759E+02 -.666E+02 -.457E+00 -.638E+00 0.498E+00 -.729E-03 -.470E-02 0.617E-02 -.334E+02 0.765E+02 -.660E+02 0.328E+02 -.759E+02 0.666E+02 0.457E+00 -.638E+00 -.498E+00 0.729E-03 -.470E-02 -.618E-02 -.677E-12 -.804E-13 -.205E-11 0.741E-11 -.767E-11 -.796E-11 -.505E-28 0.000E+00 0.000E+00 0.415E-12 0.242E-12 0.474E-12 0.117E-14 0.104E-12 0.547E-13 0.203E-12 -.124E-12 -.101E-11 0.489E-28 0.000E+00 -.126E-28 0.281E-12 -.135E-13 -.138E-12 -.606E-13 -.415E-13 -.181E-13 0.988E-12 -.242E-12 0.270E-12 0.252E-28 0.000E+00 0.000E+00 -.220E-12 0.327E-12 -.186E-12 -.433E-12 -.337E-12 0.189E-11 0.692E-12 -.282E-12 0.434E-12 0.442E-28 0.000E+00 0.177E-27 -.241E-12 -.295E-13 0.866E-13 -.238E+01 0.287E+01 0.666E+01 0.229E+01 -.281E+01 -.727E+01 0.108E+00 -.749E-01 0.604E+00 0.172E-03 0.283E-02 0.200E-02 0.238E+01 0.287E+01 -.666E+01 -.229E+01 -.281E+01 0.727E+01 -.108E+00 -.749E-01 -.604E+00 -.173E-03 0.283E-02 -.200E-02 0.238E+01 -.287E+01 -.666E+01 -.229E+01 0.281E+01 0.727E+01 -.108E+00 0.749E-01 -.604E+00 -.172E-03 -.283E-02 -.200E-02 -.238E+01 -.287E+01 0.666E+01 0.229E+01 0.281E+01 -.727E+01 0.108E+00 0.749E-01 0.604E+00 0.173E-03 -.283E-02 0.200E-02 -.587E+02 0.688E+00 -.211E+01 0.578E+02 -.206E+01 0.322E+01 0.636E+00 0.137E+01 -.102E+01 0.124E-02 0.387E-02 -.541E-03 0.587E+02 0.688E+00 0.211E+01 -.578E+02 -.206E+01 -.322E+01 -.636E+00 0.137E+01 0.102E+01 -.124E-02 0.387E-02 0.540E-03 0.587E+02 -.688E+00 0.211E+01 -.578E+02 0.206E+01 -.322E+01 -.636E+00 -.137E+01 0.102E+01 -.124E-02 -.387E-02 0.541E-03 -.587E+02 -.688E+00 -.211E+01 0.578E+02 0.206E+01 0.322E+01 0.636E+00 -.137E+01 -.102E+01 0.124E-02 -.387E-02 -.540E-03 0.387E+02 0.436E+01 0.101E+02 -.411E+02 -.385E+01 -.956E+01 0.239E+01 -.556E+00 -.578E+00 -.632E-02 0.656E-02 -.227E-02 -.387E+02 0.436E+01 -.101E+02 0.411E+02 -.385E+01 0.956E+01 -.239E+01 -.556E+00 0.578E+00 0.632E-02 0.656E-02 0.227E-02 -.387E+02 -.436E+01 -.101E+02 0.411E+02 0.385E+01 0.956E+01 -.239E+01 0.556E+00 0.578E+00 0.632E-02 -.656E-02 0.227E-02 0.387E+02 -.436E+01 0.101E+02 -.411E+02 0.385E+01 -.956E+01 0.239E+01 0.556E+00 -.578E+00 -.632E-02 -.656E-02 -.227E-02 0.237E+02 -.365E-05 -.563E+02 -.242E+02 -.835E-11 0.565E+02 0.501E+00 0.000E+00 -.271E+00 0.109E-01 -.798E-06 0.283E-02 -.237E+02 0.365E-05 0.563E+02 0.242E+02 0.892E-11 -.565E+02 -.501E+00 0.000E+00 0.271E+00 -.109E-01 0.798E-06 -.283E-02 0.272E+02 -.206E-05 0.803E+02 -.276E+02 -.102E-10 -.809E+02 0.429E+00 0.000E+00 0.665E+00 0.941E-02 -.933E-06 -.606E-02 -.272E+02 0.206E-05 -.803E+02 0.276E+02 0.158E-10 0.809E+02 -.429E+00 0.000E+00 -.665E+00 -.941E-02 0.933E-06 0.606E-02 0.219E+02 -.813E+02 0.318E+02 -.221E+02 0.815E+02 -.322E+02 0.218E+00 -.167E+00 0.354E+00 -.154E-02 0.972E-03 0.380E-02 -.219E+02 -.813E+02 -.318E+02 0.221E+02 0.815E+02 0.322E+02 -.218E+00 -.167E+00 -.354E+00 0.154E-02 0.971E-03 -.380E-02 -.219E+02 0.813E+02 -.318E+02 0.221E+02 -.815E+02 0.322E+02 -.218E+00 0.167E+00 -.354E+00 0.154E-02 -.972E-03 -.380E-02 0.219E+02 0.813E+02 0.318E+02 -.221E+02 -.815E+02 -.322E+02 0.218E+00 0.167E+00 0.354E+00 -.154E-02 -.971E-03 0.380E-02 0.311E+02 -.209E+03 0.966E+02 -.408E+02 0.244E+03 -.116E+03 0.972E+01 -.350E+02 0.198E+02 0.352E-02 0.698E-02 -.207E-02 -.311E+02 -.209E+03 -.966E+02 0.408E+02 0.244E+03 0.116E+03 -.972E+01 -.350E+02 -.198E+02 -.352E-02 0.698E-02 0.207E-02 -.311E+02 0.209E+03 -.966E+02 0.408E+02 -.244E+03 0.116E+03 -.972E+01 0.350E+02 -.198E+02 -.352E-02 -.698E-02 0.207E-02 0.311E+02 0.209E+03 0.966E+02 -.408E+02 -.244E+03 -.116E+03 0.972E+01 0.350E+02 0.198E+02 0.352E-02 -.698E-02 -.207E-02 0.560E+00 0.222E+03 0.120E+03 -.985E+01 -.257E+03 -.143E+03 0.939E+01 0.351E+02 0.222E+02 0.125E-02 0.592E-02 0.293E-02 -.560E+00 0.222E+03 -.120E+03 0.985E+01 -.257E+03 0.143E+03 -.939E+01 0.351E+02 -.222E+02 -.125E-02 0.592E-02 -.293E-02 -.560E+00 -.222E+03 -.120E+03 0.985E+01 0.257E+03 0.143E+03 -.939E+01 -.351E+02 -.222E+02 -.125E-02 -.592E-02 -.293E-02 0.560E+00 -.222E+03 0.120E+03 -.985E+01 0.257E+03 -.143E+03 0.939E+01 -.351E+02 0.222E+02 0.125E-02 -.592E-02 0.293E-02 0.327E+02 0.215E-01 -.242E+03 -.470E+02 -.604E+00 0.284E+03 0.144E+02 0.542E+00 -.418E+02 0.155E-02 0.621E-02 -.266E-02 -.327E+02 0.215E-01 0.242E+03 0.470E+02 -.604E+00 -.284E+03 -.144E+02 0.542E+00 0.418E+02 -.155E-02 0.621E-02 0.266E-02 -.327E+02 -.215E-01 0.242E+03 0.470E+02 0.604E+00 -.284E+03 -.144E+02 -.542E+00 0.418E+02 -.155E-02 -.621E-02 0.266E-02 0.327E+02 -.215E-01 -.242E+03 -.470E+02 0.604E+00 0.284E+03 0.144E+02 -.542E+00 -.418E+02 0.155E-02 -.621E-02 -.266E-02 -.139E+02 -.204E+03 0.108E+03 0.545E+01 0.238E+03 -.126E+03 0.838E+01 -.340E+02 0.177E+02 0.723E-03 0.286E-02 0.133E-02 0.139E+02 -.204E+03 -.108E+03 -.545E+01 0.238E+03 0.126E+03 -.838E+01 -.340E+02 -.177E+02 -.724E-03 0.286E-02 -.133E-02 0.139E+02 0.204E+03 -.108E+03 -.545E+01 -.238E+03 0.126E+03 -.838E+01 0.340E+02 -.177E+02 -.723E-03 -.286E-02 -.133E-02 -.139E+02 0.204E+03 0.108E+03 0.545E+01 -.238E+03 -.126E+03 0.838E+01 0.340E+02 0.177E+02 0.724E-03 -.286E-02 0.133E-02 0.215E+02 0.197E+03 0.108E+03 -.321E+02 -.230E+03 -.126E+03 0.107E+02 0.336E+02 0.182E+02 0.675E-02 0.445E-02 0.202E-02 -.215E+02 0.197E+03 -.108E+03 0.321E+02 -.230E+03 0.126E+03 -.107E+02 0.336E+02 -.182E+02 -.675E-02 0.446E-02 -.202E-02 -.215E+02 -.197E+03 -.108E+03 0.321E+02 0.230E+03 0.126E+03 -.107E+02 -.336E+02 -.182E+02 -.675E-02 -.445E-02 -.202E-02 0.215E+02 -.197E+03 0.108E+03 -.321E+02 0.230E+03 -.126E+03 0.107E+02 -.336E+02 0.182E+02 0.675E-02 -.446E-02 0.202E-02 0.353E+02 0.240E+00 -.212E+03 -.471E+02 0.102E+01 0.250E+03 0.118E+02 -.125E+01 -.382E+02 0.602E-02 0.840E-02 0.697E-02 -.353E+02 0.240E+00 0.212E+03 0.471E+02 0.102E+01 -.250E+03 -.118E+02 -.125E+01 0.382E+02 -.602E-02 0.840E-02 -.697E-02 -.353E+02 -.240E+00 0.212E+03 0.471E+02 -.102E+01 -.250E+03 -.118E+02 0.125E+01 0.382E+02 -.602E-02 -.840E-02 -.697E-02 0.353E+02 -.240E+00 -.212E+03 -.471E+02 -.102E+01 0.250E+03 0.118E+02 0.125E+01 -.382E+02 0.602E-02 -.840E-02 0.697E-02 -.251E+03 -.487E+02 -.960E+01 0.293E+03 0.554E+02 0.134E+02 -.410E+02 -.669E+01 -.381E+01 -.234E-03 0.242E-02 -.601E-03 0.251E+03 -.487E+02 0.960E+01 -.293E+03 0.554E+02 -.134E+02 0.410E+02 -.669E+01 0.381E+01 0.234E-03 0.241E-02 0.601E-03 0.251E+03 0.487E+02 0.960E+01 -.293E+03 -.554E+02 -.134E+02 0.410E+02 0.669E+01 0.381E+01 0.234E-03 -.242E-02 0.601E-03 -.251E+03 0.487E+02 -.960E+01 0.293E+03 -.554E+02 0.134E+02 -.410E+02 0.669E+01 -.381E+01 -.234E-03 -.241E-02 -.601E-03 -.266E+03 0.181E+02 0.878E+00 0.313E+03 -.189E+02 -.322E+00 -.468E+02 0.786E+00 -.549E+00 0.752E-02 0.398E-02 0.239E-02 0.266E+03 0.181E+02 -.878E+00 -.313E+03 -.189E+02 0.322E+00 0.468E+02 0.786E+00 0.549E+00 -.752E-02 0.398E-02 -.239E-02 0.266E+03 -.181E+02 -.878E+00 -.313E+03 0.189E+02 0.322E+00 0.468E+02 -.786E+00 0.549E+00 -.752E-02 -.398E-02 -.239E-02 -.266E+03 -.181E+02 0.878E+00 0.313E+03 0.189E+02 -.322E+00 -.468E+02 -.786E+00 -.549E+00 0.752E-02 -.398E-02 0.239E-02 0.183E-01 -.114E-04 -.114E+03 -.139E+02 -.642E-11 0.804E+02 0.137E+02 0.000E+00 0.334E+02 0.276E-02 0.504E-06 0.724E-02 -.183E-01 0.114E-04 0.114E+03 0.139E+02 0.171E-11 -.804E+02 -.137E+02 0.000E+00 -.334E+02 -.276E-02 -.504E-06 -.724E-02 0.333E+01 0.339E-05 -.112E+03 -.870E+01 -.616E-11 0.796E+02 0.526E+01 0.000E+00 0.325E+02 0.227E-02 0.435E-06 -.333E-02 -.333E+01 -.339E-05 0.112E+03 0.870E+01 -.293E-11 -.796E+02 -.526E+01 0.000E+00 -.325E+02 -.227E-02 -.435E-06 0.333E-02 0.224E+02 0.549E+02 0.127E+01 -.267E+02 -.229E+02 -.116E+02 0.445E+01 -.320E+02 0.104E+02 0.521E-02 0.236E-02 -.307E-02 -.224E+02 0.549E+02 -.127E+01 0.267E+02 -.229E+02 0.116E+02 -.445E+01 -.320E+02 -.104E+02 -.521E-02 0.236E-02 0.307E-02 -.224E+02 -.549E+02 -.127E+01 0.267E+02 0.229E+02 0.116E+02 -.445E+01 0.320E+02 -.104E+02 -.521E-02 -.236E-02 0.307E-02 0.224E+02 -.549E+02 0.127E+01 -.267E+02 0.229E+02 -.116E+02 0.445E+01 0.320E+02 0.104E+02 0.521E-02 -.236E-02 -.307E-02 0.179E+02 -.104E+03 0.157E+03 -.528E+02 0.974E+02 -.176E+03 0.349E+02 0.647E+01 0.195E+02 0.139E-02 0.620E-02 0.575E-02 -.179E+02 -.104E+03 -.157E+03 0.528E+02 0.974E+02 0.176E+03 -.349E+02 0.647E+01 -.195E+02 -.139E-02 0.620E-02 -.575E-02 -.179E+02 0.104E+03 -.157E+03 0.528E+02 -.974E+02 0.176E+03 -.349E+02 -.647E+01 -.195E+02 -.139E-02 -.620E-02 -.575E-02 0.179E+02 0.104E+03 0.157E+03 -.528E+02 -.974E+02 -.176E+03 0.349E+02 -.647E+01 0.195E+02 0.139E-02 -.620E-02 0.575E-02 0.243E+02 0.134E+03 0.515E+02 -.612E+02 -.126E+03 -.441E+02 0.369E+02 -.799E+01 -.746E+01 0.583E-02 0.106E-01 -.105E-01 -.243E+02 0.134E+03 -.515E+02 0.612E+02 -.126E+03 0.441E+02 -.369E+02 -.799E+01 0.746E+01 -.583E-02 0.106E-01 0.105E-01 -.243E+02 -.134E+03 -.515E+02 0.612E+02 0.126E+03 0.441E+02 -.369E+02 0.799E+01 0.746E+01 -.583E-02 -.106E-01 0.105E-01 0.243E+02 -.134E+03 0.515E+02 -.612E+02 0.126E+03 -.441E+02 0.369E+02 0.799E+01 -.746E+01 0.583E-02 -.106E-01 -.105E-01 -.176E+02 0.358E+02 -.286E+02 0.386E+02 -.139E+02 0.410E+02 -.209E+02 -.220E+02 -.124E+02 0.415E-02 0.409E-02 0.427E-02 0.176E+02 0.358E+02 0.286E+02 -.386E+02 -.139E+02 -.410E+02 0.209E+02 -.220E+02 0.124E+02 -.415E-02 0.409E-02 -.427E-02 0.176E+02 -.358E+02 0.286E+02 -.386E+02 0.139E+02 -.410E+02 0.209E+02 0.220E+02 0.124E+02 -.415E-02 -.409E-02 -.427E-02 -.176E+02 -.358E+02 -.286E+02 0.386E+02 0.139E+02 0.410E+02 -.209E+02 0.220E+02 -.124E+02 0.415E-02 -.409E-02 0.427E-02 0.288E+02 -.265E-05 -.531E+02 -.571E+02 -.953E-12 0.305E+02 0.283E+02 0.000E+00 0.226E+02 0.163E-02 0.490E-06 -.889E-02 -.288E+02 0.265E-05 0.531E+02 0.571E+02 0.145E-11 -.305E+02 -.283E+02 0.000E+00 -.226E+02 -.163E-02 -.490E-06 0.889E-02 -.715E+02 -.757E-05 -.376E+02 0.796E+02 -.106E-11 0.393E+02 -.798E+01 -.847E-21 -.161E+01 0.178E-02 0.229E-07 0.115E-02 0.715E+02 0.757E-05 0.376E+02 -.796E+02 0.574E-12 -.393E+02 0.798E+01 0.847E-21 0.161E+01 -.178E-02 -.229E-07 -.115E-02 0.344E+02 -.989E-06 -.897E+02 -.386E+02 -.159E-11 0.971E+02 0.424E+01 0.000E+00 -.737E+01 0.286E-03 0.767E-07 0.118E-02 -.344E+02 0.989E-06 0.897E+02 0.386E+02 0.188E-12 -.971E+02 -.424E+01 0.000E+00 0.737E+01 -.286E-03 -.767E-07 -.118E-02 -.534E+02 0.487E-05 -.379E+02 0.603E+02 -.622E-12 0.406E+02 -.688E+01 0.000E+00 -.261E+01 0.309E-03 0.889E-07 -.674E-03 0.534E+02 -.487E-05 0.379E+02 -.603E+02 0.160E-12 -.406E+02 0.688E+01 0.000E+00 0.261E+01 -.309E-03 -.889E-07 0.674E-03 0.464E+02 0.650E-06 -.908E+02 -.514E+02 -.808E-12 0.976E+02 0.501E+01 -.529E-22 -.675E+01 0.253E-03 0.381E-07 -.819E-03 -.464E+02 -.650E-06 0.908E+02 0.514E+02 0.221E-14 -.976E+02 -.501E+01 0.529E-22 0.675E+01 -.253E-03 -.381E-07 0.819E-03 -.363E+02 0.272E+02 -.474E+02 0.406E+02 -.290E+02 0.524E+02 -.436E+01 0.188E+01 -.500E+01 0.748E-03 0.200E-03 -.712E-03 0.363E+02 0.272E+02 0.474E+02 -.406E+02 -.290E+02 -.524E+02 0.436E+01 0.188E+01 0.500E+01 -.748E-03 0.200E-03 0.712E-03 0.363E+02 -.272E+02 0.474E+02 -.406E+02 0.290E+02 -.524E+02 0.436E+01 -.188E+01 0.500E+01 -.748E-03 -.200E-03 0.712E-03 -.363E+02 -.272E+02 -.474E+02 0.406E+02 0.290E+02 0.524E+02 -.436E+01 -.188E+01 -.500E+01 0.748E-03 -.200E-03 -.712E-03 0.413E+02 0.660E+02 0.182E+02 -.457E+02 -.722E+02 -.198E+02 0.431E+01 0.614E+01 0.165E+01 0.125E-02 0.717E-03 -.503E-03 -.413E+02 0.660E+02 -.182E+02 0.457E+02 -.722E+02 0.198E+02 -.431E+01 0.614E+01 -.165E+01 -.125E-02 0.717E-03 0.503E-03 -.413E+02 -.660E+02 -.182E+02 0.457E+02 0.722E+02 0.198E+02 -.431E+01 -.614E+01 -.165E+01 -.125E-02 -.717E-03 0.503E-03 0.413E+02 -.660E+02 0.182E+02 -.457E+02 0.722E+02 -.198E+02 0.431E+01 -.614E+01 0.165E+01 0.125E-02 -.717E-03 -.503E-03 -.630E+02 -.180E+02 0.449E+02 0.701E+02 0.178E+02 -.483E+02 -.705E+01 0.314E+00 0.337E+01 0.392E-03 0.868E-03 0.748E-03 0.630E+02 -.180E+02 -.449E+02 -.701E+02 0.178E+02 0.483E+02 0.705E+01 0.314E+00 -.337E+01 -.392E-03 0.868E-03 -.748E-03 0.630E+02 0.180E+02 -.449E+02 -.701E+02 -.178E+02 0.483E+02 0.705E+01 -.314E+00 -.337E+01 -.392E-03 -.868E-03 -.748E-03 -.630E+02 0.180E+02 0.449E+02 0.701E+02 -.178E+02 -.483E+02 -.705E+01 -.314E+00 0.337E+01 0.392E-03 -.868E-03 0.748E-03 -.179E+02 -.446E+02 -.239E+02 0.190E+02 0.481E+02 0.308E+02 -.115E+01 -.349E+01 -.692E+01 0.121E-03 0.601E-03 0.880E-03 0.179E+02 -.446E+02 0.239E+02 -.190E+02 0.481E+02 -.308E+02 0.115E+01 -.349E+01 0.692E+01 -.122E-03 0.601E-03 -.880E-03 0.179E+02 0.446E+02 0.239E+02 -.190E+02 -.481E+02 -.308E+02 0.115E+01 0.349E+01 0.692E+01 -.121E-03 -.601E-03 -.880E-03 -.179E+02 0.446E+02 -.239E+02 0.190E+02 -.481E+02 0.308E+02 -.115E+01 0.349E+01 -.692E+01 0.122E-03 -.601E-03 0.880E-03 -.405E+02 0.168E+02 0.613E+02 0.444E+02 -.149E+02 -.681E+02 -.394E+01 -.199E+01 0.688E+01 0.673E-03 0.154E-02 -.539E-03 0.405E+02 0.168E+02 -.613E+02 -.444E+02 -.149E+02 0.681E+02 0.394E+01 -.199E+01 -.688E+01 -.673E-03 0.154E-02 0.538E-03 0.405E+02 -.168E+02 -.613E+02 -.444E+02 0.149E+02 0.681E+02 0.394E+01 0.199E+01 -.688E+01 -.673E-03 -.154E-02 0.539E-03 -.405E+02 -.168E+02 0.613E+02 0.444E+02 0.149E+02 -.681E+02 -.394E+01 0.199E+01 0.688E+01 0.673E-03 -.154E-02 -.538E-03 -.434E+02 0.618E+02 -.202E+02 0.479E+02 -.671E+02 0.244E+02 -.443E+01 0.527E+01 -.440E+01 0.124E-02 0.922E-03 -.132E-02 0.434E+02 0.618E+02 0.202E+02 -.479E+02 -.671E+02 -.244E+02 0.443E+01 0.527E+01 0.440E+01 -.124E-02 0.922E-03 0.132E-02 0.434E+02 -.618E+02 0.202E+02 -.479E+02 0.671E+02 -.244E+02 0.443E+01 -.527E+01 0.440E+01 -.124E-02 -.922E-03 0.132E-02 -.434E+02 -.618E+02 -.202E+02 0.479E+02 0.671E+02 0.244E+02 -.443E+01 -.527E+01 -.440E+01 0.124E-02 -.922E-03 -.132E-02 -.162E+01 0.804E+02 -.464E+01 0.221E+01 -.881E+02 0.424E+01 -.647E+00 0.764E+01 0.375E+00 0.112E-02 0.523E-03 0.694E-03 0.162E+01 0.804E+02 0.464E+01 -.221E+01 -.881E+02 -.424E+01 0.647E+00 0.764E+01 -.375E+00 -.112E-02 0.523E-03 -.694E-03 0.162E+01 -.804E+02 0.464E+01 -.221E+01 0.881E+02 -.424E+01 0.647E+00 -.764E+01 -.375E+00 -.112E-02 -.523E-03 -.694E-03 -.162E+01 -.804E+02 -.464E+01 0.221E+01 0.881E+02 0.424E+01 -.647E+00 -.764E+01 0.375E+00 0.112E-02 -.523E-03 0.694E-03 0.440E+02 -.108E+02 0.221E+02 -.507E+02 0.125E+02 -.261E+02 0.660E+01 -.176E+01 0.395E+01 0.108E-02 0.883E-03 0.113E-02 -.440E+02 -.108E+02 -.221E+02 0.507E+02 0.125E+02 0.261E+02 -.660E+01 -.176E+01 -.395E+01 -.108E-02 0.883E-03 -.113E-02 -.440E+02 0.108E+02 -.221E+02 0.507E+02 -.125E+02 0.261E+02 -.660E+01 0.176E+01 -.395E+01 -.108E-02 -.883E-03 -.113E-02 0.440E+02 0.108E+02 0.221E+02 -.507E+02 -.125E+02 -.261E+02 0.660E+01 0.176E+01 0.395E+01 0.108E-02 -.883E-03 0.113E-02 -.591E+02 -.320E-05 0.174E+02 0.661E+02 0.859E-12 -.200E+02 -.694E+01 -.169E-20 0.261E+01 -.103E-02 0.726E-07 -.720E-03 0.591E+02 0.320E-05 -.174E+02 -.661E+02 -.747E-12 0.200E+02 0.694E+01 0.169E-20 -.261E+01 0.103E-02 -.726E-07 0.720E-03 0.124E+02 -.809E-06 -.803E+02 -.128E+02 0.204E-12 0.886E+02 0.368E+00 -.529E-22 -.816E+01 -.435E-04 0.105E-06 -.843E-03 -.124E+02 0.809E-06 0.803E+02 0.128E+02 0.577E-12 -.886E+02 -.368E+00 0.529E-22 0.816E+01 0.435E-04 -.105E-06 0.843E-03 ----------------------------------------------------------------------------------------------- -.228E-09 -.774E-10 0.256E-09 0.199E-12 0.162E-12 0.554E-12 -.195E-13 -.191E-13 -.178E-14 0.390E-11 -.195E-12 0.796E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.33850 0.00000 3.85077 0.023562 -0.000000 0.004417 5.49141 0.00000 5.47385 -0.023562 -0.000000 -0.004417 2.97184 0.00000 8.86518 -0.028274 -0.000000 0.028752 15.85806 0.00000 0.45944 0.028274 -0.000000 -0.028752 22.81628 4.94484 7.80622 -0.001839 -0.007627 0.007353 15.71414 4.94484 1.39318 0.001839 -0.007627 -0.007353 5.86388 3.07153 1.45579 0.001839 0.007627 -0.007353 12.96602 3.07153 7.86883 -0.001839 0.007627 0.007353 9.41495 0.00000 4.66231 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.48982 4.00818 4.69361 0.000000 -0.000000 -0.000000 14.34008 4.00818 4.63101 0.000000 -0.000000 -0.000000 19.51169 4.01176 2.17253 0.011324 -0.038687 0.011561 19.01874 4.01176 7.02687 -0.011324 -0.038687 -0.011561 9.16848 4.00461 7.08948 -0.011324 0.038687 -0.011561 9.66143 4.00461 2.23514 0.011324 0.038687 0.011561 21.14778 5.29670 4.75706 -0.254948 -0.018733 0.106968 17.38264 5.29670 4.44235 0.254948 -0.018733 -0.106968 7.53238 2.71967 4.50496 0.254948 0.018733 -0.106968 11.29752 2.71967 4.81967 -0.254948 0.018733 0.106968 16.89773 2.73134 9.21064 -0.002836 -0.050921 -0.005034 21.63269 2.73134 -0.01124 0.002836 -0.050921 0.005034 11.78243 5.28503 0.05137 0.002836 0.050921 0.005034 7.04747 5.28503 9.27325 -0.002836 0.050921 -0.005034 3.78944 0.00000 2.65055 0.024414 -0.000000 -0.009369 15.04047 0.00000 6.67407 -0.024414 -0.000000 0.009369 2.20597 0.00000 5.86510 -0.008306 -0.000000 -0.005586 16.62393 0.00000 3.45953 0.008306 -0.000000 0.005586 23.19209 6.23943 1.11515 -0.017329 -0.004097 -0.018288 15.33833 6.23943 8.08425 0.017329 -0.004097 0.018288 5.48807 1.77694 8.14686 0.017329 0.004097 0.018288 13.34183 1.77694 1.17776 -0.017329 0.004097 -0.018288 20.29061 3.84726 8.57202 -0.008539 -0.067000 0.125416 18.23981 3.84726 0.62738 0.008539 -0.067000 -0.125416 8.38955 4.16911 0.68999 0.008539 0.067000 -0.125416 10.44035 4.16911 8.63463 -0.008539 0.067000 0.125416 20.71662 4.16994 3.89094 0.075747 -0.013233 0.064803 17.81380 4.16994 5.30847 -0.075747 -0.013233 -0.064803 7.96354 3.84643 5.37107 -0.075747 0.013233 -0.064803 10.86636 3.84643 3.95355 0.075747 0.013233 0.064803 20.57385 5.14420 6.10741 -0.003610 -0.019723 -0.062206 17.95657 5.14420 3.09200 0.003610 -0.019723 0.062206 8.10631 2.87217 3.15460 0.003610 0.019723 0.062206 10.72359 2.87217 6.17002 -0.003610 0.019723 -0.062206 20.70641 6.59011 4.13863 -0.074261 0.163809 -0.052033 17.82401 6.59011 5.06077 0.074261 0.163809 0.052033 7.97375 1.42626 5.12338 0.074261 -0.163809 0.052033 10.85615 1.42626 4.20124 -0.074261 -0.163809 -0.052033 20.25787 1.43045 8.88538 -0.001285 0.133505 0.088458 18.27255 1.43045 0.31403 0.001285 0.133505 -0.088458 8.42229 6.58592 0.37663 0.001285 -0.133505 -0.088458 10.40761 6.58592 8.94799 -0.001285 -0.133505 0.088458 21.10811 2.94479 1.37920 0.018516 0.014934 -0.168144 17.42231 2.94479 7.82021 -0.018516 0.014934 0.168144 7.57205 5.07158 7.88281 -0.018516 -0.014934 0.168144 11.25785 5.07158 1.44181 0.018516 -0.014934 -0.168144 22.62805 5.36794 4.85266 0.239319 -0.085698 -0.041588 15.90237 5.36794 4.34675 -0.239319 -0.085698 0.041588 6.05211 2.64843 4.40935 -0.239319 0.085698 0.041588 12.77779 2.64843 4.91527 0.239319 0.085698 -0.041588 3.40478 2.70141 0.12626 -0.017594 -0.017021 0.037066 15.42512 2.70141 9.19836 0.017594 -0.017021 -0.037066 25.27538 5.31496 9.13575 0.017594 0.017021 -0.037066 13.25504 5.31496 0.06366 -0.017594 0.017021 0.037066 0.64331 0.00000 1.98725 -0.154056 -0.000000 -0.127722 18.18660 0.00000 7.33737 0.154056 -0.000000 0.127722 9.95699 0.00000 6.62289 -0.108517 -0.000000 -0.052955 8.87291 0.00000 2.70173 0.108517 -0.000000 0.052955 3.61191 2.74985 6.08986 0.087775 -0.006961 0.069949 15.21799 2.74985 3.23476 -0.087775 -0.006961 -0.069949 25.06825 5.26651 3.17215 -0.087775 0.006961 -0.069949 13.46217 5.26651 6.02725 0.087775 0.006961 0.069949 20.21979 5.84544 1.51122 -0.040042 -0.054265 0.068315 18.31063 5.84544 7.68819 0.040042 -0.054265 -0.068315 8.46037 2.17093 7.75080 0.040042 0.054265 -0.068315 10.36953 2.17093 1.57382 -0.040042 0.054265 0.068315 19.74689 2.32063 6.03883 0.037251 0.072904 -0.003824 18.78353 2.32063 3.16058 -0.037251 0.072904 0.003824 8.93327 5.69574 3.22319 -0.037251 -0.072904 0.003824 9.89663 5.69574 6.10144 0.037251 -0.072904 -0.003824 3.57966 3.00604 3.17438 0.098589 -0.024488 0.063138 15.25024 3.00604 6.15024 -0.098589 -0.024488 -0.063138 25.10050 5.01033 6.08763 -0.098589 0.024488 -0.063138 13.42992 5.01033 3.11177 0.098589 0.024488 0.063138 12.26942 0.00000 7.80093 0.022204 -0.000000 -0.032744 6.56049 0.00000 1.52369 -0.022204 -0.000000 0.032744 1.59906 0.00000 2.19883 0.166642 -0.000000 0.070371 17.23084 0.00000 7.12579 -0.166642 -0.000000 -0.070371 0.17145 0.00000 2.83468 -0.038754 -0.000000 0.043430 18.65845 0.00000 6.48994 0.038754 -0.000000 -0.043430 10.88470 0.00000 6.99125 0.054033 -0.000000 0.016006 7.94520 0.00000 2.33337 -0.054033 -0.000000 -0.016006 9.38150 0.00000 7.40715 0.020303 -0.000000 -0.033448 9.44840 0.00000 1.91747 -0.020303 -0.000000 0.033448 4.24635 2.45185 6.81791 -0.090076 0.031511 -0.068846 14.58355 2.45185 2.50671 0.090076 0.031511 0.068846 24.43381 5.56452 2.44410 0.090076 -0.031511 0.068846 14.09661 5.56452 6.75531 -0.090076 -0.031511 -0.068846 3.06903 1.94675 5.88529 -0.007958 -0.011402 -0.012336 15.76088 1.94675 3.43933 0.007958 -0.011402 0.012336 25.61114 6.06962 3.37672 0.007958 0.011402 0.012336 12.91929 6.06962 5.82268 -0.007958 0.011402 -0.012336 21.12150 5.80862 1.10741 0.040191 -0.005484 -0.061555 17.40893 5.80862 8.09200 -0.040191 -0.005484 0.061555 7.55867 2.20775 8.15461 -0.040191 0.005484 0.061555 11.27124 2.20775 1.17001 0.040191 0.005484 -0.061555 20.38662 6.28169 2.38297 -0.017000 0.017319 -0.014879 18.14380 6.28169 6.81643 0.017000 0.017319 0.014879 8.29354 1.73468 6.87904 0.017000 -0.017319 0.014879 10.53636 1.73468 2.44558 -0.017000 -0.017319 -0.014879 20.24210 2.54950 5.22210 -0.024043 -0.073260 0.094464 18.28832 2.54950 3.97731 0.024043 -0.073260 -0.094464 8.43806 5.46687 4.03992 0.024043 0.073260 -0.094464 10.39184 5.46687 5.28471 -0.024043 0.073260 0.094464 20.29955 1.69255 6.55217 -0.008802 0.057573 -0.122829 18.23087 1.69255 2.64723 0.008802 0.057573 0.122829 8.38061 6.32382 2.70984 0.008802 -0.057573 0.122829 10.44929 6.32382 6.61478 -0.008802 -0.057573 -0.122829 3.65484 2.01994 3.11972 -0.030100 0.019385 -0.009975 15.17506 2.01994 6.20490 0.030100 0.019385 0.009975 25.02532 5.99643 6.14229 0.030100 -0.019385 0.009975 13.50510 5.99643 3.05712 -0.030100 -0.019385 -0.009975 22.45158 3.21299 2.55220 -0.079629 -0.018870 -0.048905 16.07885 3.21299 6.64721 0.079629 -0.018870 0.048905 6.22859 4.80338 6.70982 0.079629 0.018870 0.048905 12.60131 4.80338 2.61481 -0.079629 0.018870 -0.048905 13.21103 0.00000 7.48088 0.013121 -0.000000 0.029617 5.61887 0.00000 1.84374 -0.013121 -0.000000 -0.029617 12.25541 0.00000 8.78060 -0.000158 -0.000000 0.075781 6.57449 0.00000 0.54402 0.000158 -0.000000 -0.075781 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2452623218 eV energy without entropy= -689.2452623218 energy(sigma->0) = -689.24526232 d Force =-0.1639313E-02[-0.114E-01, 0.815E-02] d Energy =-0.4709991E-02 0.307E-02 d Force =-0.1001784E+02[-0.101E+02,-0.998E+01] d Ewald =-0.1650475E+02 0.649E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6111045E-01 (-0.2665055E+01) number of electron 560.0000034 magnetization augmentation part 35.0998068 magnetization free energy = -0.676554184304E+03 energy without entropy= -0.676554184304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5340011E-01 (-0.5816452E-01) number of electron 560.0000034 magnetization augmentation part 35.1153649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8600 0.8600 free energy = -0.676607584413E+03 energy without entropy= -0.676607584413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1811377E-02 (-0.9115130E-03) number of electron 560.0000034 magnetization augmentation part 35.1161868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6192 0.9837 2.2548 free energy = -0.676605773037E+03 energy without entropy= -0.676605773037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3647337E-03 (-0.1121817E-02) number of electron 560.0000034 magnetization augmentation part 35.1125597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 2.3495 0.9711 0.7684 free energy = -0.676606137770E+03 energy without entropy= -0.676606137770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.2274571E-04 (-0.1707198E-03) number of electron 560.0000034 magnetization augmentation part 35.1127047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3410 2.4895 1.0369 1.0369 0.8006 free energy = -0.676606115025E+03 energy without entropy= -0.676606115025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.4261459E-04 (-0.4191937E-04) number of electron 560.0000034 magnetization augmentation part 35.1131089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2987 2.4630 1.1252 1.1252 0.8901 0.8901 free energy = -0.676606072410E+03 energy without entropy= -0.676606072410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1167491E-04 (-0.5845354E-05) number of electron 560.0000034 magnetization augmentation part 35.1129228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 2.5738 1.2823 1.2823 0.8156 0.9682 0.9682 free energy = -0.676606060735E+03 energy without entropy= -0.676606060735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) : 0.8163697E-06 (-0.1459083E-05) number of electron 560.0000034 magnetization augmentation part 35.1129228 magnetization free energy = -0.676606059919E+03 energy without entropy= -0.676606059919E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3199 2 -35.3199 3 -34.8698 4 -34.8698 5 -34.8073 6 -34.8072 7 -34.8073 8 -34.8072 9 -38.9782 10 -38.8641 11 -38.8725 12 -38.8725 13 -38.8488 14 -38.8488 15 -38.8488 16 -38.8488 17 -95.0819 18 -95.0819 19 -95.0819 20 -95.0819 21 -94.6436 22 -94.6436 23 -94.6436 24 -94.6436 25 -93.7776 26 -93.7776 27 -93.2909 28 -93.2909 29 -93.1291 30 -93.1291 31 -93.1291 32 -93.1291 33 -74.2424 34 -74.2424 35 -74.2424 36 -74.2424 37 -74.6294 38 -74.6294 39 -74.6294 40 -74.6294 41 -74.5351 42 -74.5351 43 -74.5351 44 -74.5351 45 -74.7634 46 -74.7634 47 -74.7634 48 -74.7634 49 -74.3073 50 -74.3073 51 -74.3073 52 -74.3073 53 -74.3330 54 -74.3330 55 -74.3330 56 -74.3330 57 -74.6714 58 -74.6714 59 -74.6714 60 -74.6714 61 -73.9804 62 -73.9804 63 -73.9804 64 -73.9804 65 -74.9883 66 -74.9883 67 -74.7207 68 -74.7207 69 -74.9710 70 -74.9711 71 -74.9710 72 -74.9711 73 -74.6730 74 -74.6730 75 -74.6730 76 -74.6730 77 -75.2508 78 -75.2508 79 -75.2508 80 -75.2508 81 -74.9478 82 -74.9478 83 -74.9478 84 -74.9478 85 -75.0167 86 -75.0167 87 -38.5134 88 -38.5134 89 -38.9383 90 -38.9383 91 -37.8715 92 -37.8715 93 -38.7787 94 -38.7787 95 -38.0779 96 -38.0778 97 -38.0779 98 -38.0778 99 -38.4566 100 -38.4567 101 -38.4566 102 -38.4567 103 -38.0527 104 -38.0526 105 -38.0527 106 -38.0526 107 -38.3041 108 -38.3040 109 -38.3041 110 -38.3040 111 -38.8669 112 -38.8669 113 -38.8669 114 -38.8669 115 -38.8013 116 -38.8013 117 -38.8013 118 -38.8013 119 -38.4401 120 -38.4401 121 -38.4401 122 -38.4401 123 -38.2279 124 -38.2279 125 -38.2279 126 -38.2279 127 -38.4755 128 -38.4755 129 -38.6941 130 -38.6941 E-fermi : -0.0550 XC(G=0): -8.6554 alpha+bet : -7.9024 Fermi energy: -0.0550388166 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0433 2.00000 2 -28.0433 2.00000 3 -27.6147 2.00000 4 -27.6145 2.00000 5 -27.5464 2.00000 6 -27.5463 2.00000 7 -27.5398 2.00000 8 -27.5397 2.00000 9 -23.5439 2.00000 10 -23.5345 2.00000 11 -23.4729 2.00000 12 -23.4697 2.00000 13 -23.0683 2.00000 14 -23.0630 2.00000 15 -23.0111 2.00000 16 -23.0062 2.00000 17 -20.0075 2.00000 18 -19.9863 2.00000 19 -19.8952 2.00000 20 -19.8650 2.00000 21 -19.8358 2.00000 22 -19.8185 2.00000 23 -19.7576 2.00000 24 -19.7517 2.00000 25 -19.6729 2.00000 26 -19.6523 2.00000 27 -19.6401 2.00000 28 -19.6376 2.00000 29 -19.5833 2.00000 30 -19.5773 2.00000 31 -19.5714 2.00000 32 -19.5636 2.00000 33 -19.5485 2.00000 34 -19.5172 2.00000 35 -19.5052 2.00000 36 -19.5022 2.00000 37 -19.3634 2.00000 38 -19.3436 2.00000 39 -19.3008 2.00000 40 -19.2969 2.00000 41 -19.2651 2.00000 42 -19.2642 2.00000 43 -19.2255 2.00000 44 -19.2231 2.00000 45 -19.2153 2.00000 46 -19.2150 2.00000 47 -19.1749 2.00000 48 -19.1544 2.00000 49 -19.1273 2.00000 50 -19.1128 2.00000 51 -18.9179 2.00000 52 -18.8762 2.00000 53 -18.8722 2.00000 54 -18.8645 2.00000 55 -18.8410 2.00000 56 -18.8184 2.00000 57 -18.8142 2.00000 58 -18.8118 2.00000 59 -18.7689 2.00000 60 -18.7515 2.00000 61 -18.7143 2.00000 62 -18.6950 2.00000 63 -13.4524 2.00000 64 -13.4510 2.00000 65 -12.9169 2.00000 66 -12.9103 2.00000 67 -12.8859 2.00000 68 -12.8816 2.00000 69 -12.7681 2.00000 70 -12.7658 2.00000 71 -11.5565 2.00000 72 -11.5563 2.00000 73 -11.5484 2.00000 74 -11.5461 2.00000 75 -11.5144 2.00000 76 -11.5143 2.00000 77 -11.1633 2.00000 78 -11.1554 2.00000 79 -11.1428 2.00000 80 -11.1374 2.00000 81 -11.1266 2.00000 82 -11.1264 2.00000 83 -11.1160 2.00000 84 -11.1095 2.00000 85 -11.0915 2.00000 86 -11.0905 2.00000 87 -11.0687 2.00000 88 -11.0634 2.00000 89 -11.0431 2.00000 90 -11.0397 2.00000 91 -11.0383 2.00000 92 -11.0368 2.00000 93 -11.0280 2.00000 94 -11.0261 2.00000 95 -9.5444 2.00000 96 -9.3676 2.00000 97 -9.3240 2.00000 98 -9.1521 2.00000 99 -9.0114 2.00000 100 -8.7734 2.00000 101 -8.7728 2.00000 102 -8.6391 2.00000 103 -8.1222 2.00000 104 -7.9993 2.00000 105 -7.8149 2.00000 106 -7.7447 2.00000 107 -7.7296 2.00000 108 -7.7243 2.00000 109 -7.6851 2.00000 110 -7.6174 2.00000 111 -7.6134 2.00000 112 -7.5333 2.00000 113 -7.5003 2.00000 114 -7.4804 2.00000 115 -7.4755 2.00000 116 -7.4306 2.00000 117 -7.4198 2.00000 118 -7.3645 2.00000 119 -7.3614 2.00000 120 -7.3130 2.00000 121 -7.2559 2.00000 122 -7.2070 2.00000 123 -7.1548 2.00000 124 -7.1058 2.00000 125 -7.0554 2.00000 126 -6.9913 2.00000 127 -6.9733 2.00000 128 -6.8386 2.00000 129 -6.8259 2.00000 130 -6.7375 2.00000 131 -6.6758 2.00000 132 -6.6727 2.00000 133 -6.6702 2.00000 134 -6.6094 2.00000 135 -6.5722 2.00000 136 -6.5537 2.00000 137 -6.4044 2.00000 138 -6.3708 2.00000 139 -6.2888 2.00000 140 -6.2544 2.00000 141 -6.2309 2.00000 142 -6.1512 2.00000 143 -6.1111 2.00000 144 -6.1013 2.00000 145 -5.9104 2.00000 146 -5.9052 2.00000 147 -5.7226 2.00000 148 -5.6797 2.00000 149 -5.3925 2.00000 150 -5.3547 2.00000 151 -5.2074 2.00000 152 -5.1844 2.00000 153 -4.9761 2.00000 154 -4.8910 2.00000 155 -4.8888 2.00000 156 -4.7830 2.00000 157 -4.7588 2.00000 158 -4.6988 2.00000 159 -4.6876 2.00000 160 -4.5785 2.00000 161 -4.5654 2.00000 162 -4.5503 2.00000 163 -4.4677 2.00000 164 -4.4643 2.00000 165 -4.3489 2.00000 166 -4.3245 2.00000 167 -4.1613 2.00000 168 -4.1471 2.00000 169 -3.8749 2.00000 170 -3.7765 2.00000 171 -3.7671 2.00000 172 -3.7633 2.00000 173 -3.6913 2.00000 174 -3.6521 2.00000 175 -3.5854 2.00000 176 -3.5163 2.00000 177 -3.4971 2.00000 178 -3.4639 2.00000 179 -3.4449 2.00000 180 -3.3849 2.00000 181 -3.3139 2.00000 182 -3.2658 2.00000 183 -3.2573 2.00000 184 -3.2371 2.00000 185 -3.2337 2.00000 186 -3.2127 2.00000 187 -3.1779 2.00000 188 -3.1696 2.00000 189 -3.1143 2.00000 190 -3.1105 2.00000 191 -3.0986 2.00000 192 -3.0089 2.00000 193 -2.9828 2.00000 194 -2.9797 2.00000 195 -2.8990 2.00000 196 -2.8607 2.00000 197 -2.8292 2.00000 198 -2.8292 2.00000 199 -2.7965 2.00000 200 -2.7519 2.00000 201 -2.7356 2.00000 202 -2.7295 2.00000 203 -2.5712 2.00000 204 -2.5416 2.00000 205 -2.5381 2.00000 206 -2.4999 2.00000 207 -2.4987 2.00000 208 -2.4960 2.00000 209 -2.3802 2.00000 210 -2.3549 2.00000 211 -2.3296 2.00000 212 -2.3171 2.00000 213 -2.2696 2.00000 214 -2.2610 2.00000 215 -2.2355 2.00000 216 -2.2342 2.00000 217 -2.1590 2.00000 218 -2.1398 2.00000 219 -2.0481 2.00000 220 -2.0300 2.00000 221 -1.9758 2.00000 222 -1.9602 2.00000 223 -1.9019 2.00000 224 -1.7923 2.00000 225 -1.7866 2.00000 226 -1.7701 2.00000 227 -1.7353 2.00000 228 -1.7331 2.00000 229 -1.6109 2.00000 230 -1.6038 2.00000 231 -1.5741 2.00000 232 -1.5555 2.00000 233 -1.5253 2.00000 234 -1.5245 2.00000 235 -1.4018 2.00000 236 -1.3986 2.00000 237 -1.3945 2.00000 238 -1.3063 2.00000 239 -1.3023 2.00000 240 -1.2761 2.00000 241 -1.2590 2.00000 242 -1.2538 2.00000 243 -1.2446 2.00000 244 -1.2317 2.00000 245 -1.1923 2.00000 246 -1.1525 2.00000 247 -1.1390 2.00000 248 -1.1247 2.00000 249 -1.1032 2.00000 250 -1.0983 2.00000 251 -1.0906 2.00000 252 -1.0315 2.00000 253 -1.0181 2.00000 254 -0.9959 2.00000 255 -0.9657 2.00000 256 -0.9577 2.00000 257 -0.9559 2.00000 258 -0.9149 2.00000 259 -0.8893 2.00000 260 -0.8858 2.00000 261 -0.8820 2.00000 262 -0.8757 2.00000 263 -0.8448 2.00000 264 -0.8434 2.00000 265 -0.8415 2.00000 266 -0.8088 2.00000 267 -0.7803 2.00000 268 -0.7364 2.00000 269 -0.7007 2.00000 270 -0.6869 2.00000 271 -0.6793 2.00000 272 -0.6562 2.00000 273 -0.6477 2.00000 274 -0.6304 2.00000 275 -0.5668 2.00000 276 -0.5505 2.00000 277 -0.5065 2.00000 278 -0.5009 2.00000 279 -0.3850 2.00000 280 -0.3568 2.00000 281 4.6491 0.00000 282 5.7918 0.00000 283 5.9732 0.00000 284 6.2885 0.00000 285 6.3807 0.00000 286 6.5720 0.00000 287 6.6010 0.00000 288 6.7036 0.00000 289 6.8804 0.00000 290 6.9239 0.00000 291 7.1170 0.00000 292 7.1457 0.00000 293 7.1507 0.00000 294 7.2225 0.00000 295 7.3009 0.00000 296 7.3310 0.00000 297 7.3460 0.00000 298 7.3609 0.00000 299 7.6427 0.00000 300 7.6862 0.00000 301 7.7037 0.00000 302 7.7089 0.00000 303 7.7407 0.00000 304 7.7578 0.00000 305 7.8023 0.00000 306 7.8356 0.00000 307 7.8623 0.00000 308 7.8688 0.00000 309 7.8939 0.00000 310 7.9589 0.00000 311 7.9635 0.00000 312 8.0065 0.00000 313 8.0162 0.00000 314 8.0448 0.00000 315 8.0823 0.00000 316 8.1238 0.00000 317 8.1298 0.00000 318 8.1451 0.00000 319 8.1965 0.00000 320 8.2346 0.00000 321 8.2716 0.00000 322 8.2737 0.00000 323 8.3223 0.00000 324 8.4160 0.00000 325 8.4278 0.00000 326 8.4318 0.00000 327 8.4351 0.00000 328 8.4596 0.00000 329 8.5129 0.00000 330 8.5779 0.00000 331 8.6423 0.00000 332 8.6596 0.00000 333 8.6737 0.00000 334 8.6913 0.00000 335 8.7335 0.00000 336 8.7916 0.00000 337 8.8021 0.00000 338 8.8161 0.00000 339 8.9107 0.00000 340 8.9218 0.00000 341 8.9289 0.00000 342 8.9377 0.00000 343 8.9670 0.00000 344 8.9820 0.00000 345 9.0358 0.00000 346 9.0966 0.00000 347 9.1180 0.00000 348 9.1614 0.00000 349 9.1644 0.00000 350 9.1853 0.00000 351 9.2232 0.00000 352 9.2630 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0433 2.00000 2 -28.0433 2.00000 3 -27.6146 2.00000 4 -27.6146 2.00000 5 -27.5464 2.00000 6 -27.5464 2.00000 7 -27.5397 2.00000 8 -27.5397 2.00000 9 -23.5432 2.00000 10 -23.5353 2.00000 11 -23.4737 2.00000 12 -23.4689 2.00000 13 -23.0689 2.00000 14 -23.0624 2.00000 15 -23.0104 2.00000 16 -23.0069 2.00000 17 -20.0068 2.00000 18 -19.9873 2.00000 19 -19.8936 2.00000 20 -19.8676 2.00000 21 -19.8347 2.00000 22 -19.8174 2.00000 23 -19.7553 2.00000 24 -19.7550 2.00000 25 -19.6729 2.00000 26 -19.6480 2.00000 27 -19.6435 2.00000 28 -19.6384 2.00000 29 -19.5838 2.00000 30 -19.5788 2.00000 31 -19.5748 2.00000 32 -19.5649 2.00000 33 -19.5428 2.00000 34 -19.5140 2.00000 35 -19.5102 2.00000 36 -19.4997 2.00000 37 -19.3614 2.00000 38 -19.3451 2.00000 39 -19.3020 2.00000 40 -19.2961 2.00000 41 -19.2651 2.00000 42 -19.2647 2.00000 43 -19.2246 2.00000 44 -19.2242 2.00000 45 -19.2181 2.00000 46 -19.2142 2.00000 47 -19.1672 2.00000 48 -19.1583 2.00000 49 -19.1233 2.00000 50 -19.1175 2.00000 51 -18.9178 2.00000 52 -18.8768 2.00000 53 -18.8721 2.00000 54 -18.8648 2.00000 55 -18.8414 2.00000 56 -18.8176 2.00000 57 -18.8133 2.00000 58 -18.8122 2.00000 59 -18.7687 2.00000 60 -18.7517 2.00000 61 -18.7146 2.00000 62 -18.6949 2.00000 63 -13.4518 2.00000 64 -13.4516 2.00000 65 -12.9142 2.00000 66 -12.9133 2.00000 67 -12.8840 2.00000 68 -12.8832 2.00000 69 -12.7671 2.00000 70 -12.7666 2.00000 71 -11.5568 2.00000 72 -11.5563 2.00000 73 -11.5477 2.00000 74 -11.5468 2.00000 75 -11.5144 2.00000 76 -11.5142 2.00000 77 -11.1603 2.00000 78 -11.1601 2.00000 79 -11.1409 2.00000 80 -11.1406 2.00000 81 -11.1228 2.00000 82 -11.1222 2.00000 83 -11.1166 2.00000 84 -11.1155 2.00000 85 -11.0902 2.00000 86 -11.0902 2.00000 87 -11.0660 2.00000 88 -11.0659 2.00000 89 -11.0419 2.00000 90 -11.0415 2.00000 91 -11.0378 2.00000 92 -11.0376 2.00000 93 -11.0269 2.00000 94 -11.0269 2.00000 95 -9.5378 2.00000 96 -9.3799 2.00000 97 -9.3150 2.00000 98 -9.1720 2.00000 99 -8.9691 2.00000 100 -8.8227 2.00000 101 -8.7555 2.00000 102 -8.6348 2.00000 103 -8.1043 2.00000 104 -8.0248 2.00000 105 -7.8196 2.00000 106 -7.7416 2.00000 107 -7.7357 2.00000 108 -7.6956 2.00000 109 -7.6952 2.00000 110 -7.6174 2.00000 111 -7.5813 2.00000 112 -7.5776 2.00000 113 -7.5106 2.00000 114 -7.4660 2.00000 115 -7.4532 2.00000 116 -7.4252 2.00000 117 -7.4011 2.00000 118 -7.3805 2.00000 119 -7.3441 2.00000 120 -7.3408 2.00000 121 -7.2470 2.00000 122 -7.1828 2.00000 123 -7.1706 2.00000 124 -7.1260 2.00000 125 -7.0437 2.00000 126 -6.9919 2.00000 127 -6.9746 2.00000 128 -6.9501 2.00000 129 -6.7750 2.00000 130 -6.7228 2.00000 131 -6.6770 2.00000 132 -6.6701 2.00000 133 -6.6414 2.00000 134 -6.5919 2.00000 135 -6.5743 2.00000 136 -6.5504 2.00000 137 -6.4319 2.00000 138 -6.3599 2.00000 139 -6.2964 2.00000 140 -6.2466 2.00000 141 -6.2420 2.00000 142 -6.1528 2.00000 143 -6.1058 2.00000 144 -6.1034 2.00000 145 -5.9190 2.00000 146 -5.8963 2.00000 147 -5.7135 2.00000 148 -5.6880 2.00000 149 -5.3815 2.00000 150 -5.3618 2.00000 151 -5.2303 2.00000 152 -5.1815 2.00000 153 -4.9456 2.00000 154 -4.9291 2.00000 155 -4.8187 2.00000 156 -4.8049 2.00000 157 -4.7425 2.00000 158 -4.7149 2.00000 159 -4.6484 2.00000 160 -4.6197 2.00000 161 -4.5851 2.00000 162 -4.5462 2.00000 163 -4.4611 2.00000 164 -4.4565 2.00000 165 -4.3515 2.00000 166 -4.3442 2.00000 167 -4.1689 2.00000 168 -4.1423 2.00000 169 -3.8871 2.00000 170 -3.7894 2.00000 171 -3.7596 2.00000 172 -3.7470 2.00000 173 -3.6811 2.00000 174 -3.6638 2.00000 175 -3.5956 2.00000 176 -3.5447 2.00000 177 -3.4724 2.00000 178 -3.4719 2.00000 179 -3.4458 2.00000 180 -3.4004 2.00000 181 -3.3102 2.00000 182 -3.2589 2.00000 183 -3.2479 2.00000 184 -3.2356 2.00000 185 -3.2031 2.00000 186 -3.1894 2.00000 187 -3.1743 2.00000 188 -3.1648 2.00000 189 -3.1473 2.00000 190 -3.1097 2.00000 191 -3.0852 2.00000 192 -3.0130 2.00000 193 -2.9972 2.00000 194 -2.9646 2.00000 195 -2.9304 2.00000 196 -2.8680 2.00000 197 -2.8579 2.00000 198 -2.8012 2.00000 199 -2.7733 2.00000 200 -2.7455 2.00000 201 -2.7443 2.00000 202 -2.7131 2.00000 203 -2.5495 2.00000 204 -2.5411 2.00000 205 -2.5256 2.00000 206 -2.5256 2.00000 207 -2.4993 2.00000 208 -2.4993 2.00000 209 -2.3923 2.00000 210 -2.3504 2.00000 211 -2.3191 2.00000 212 -2.3178 2.00000 213 -2.2782 2.00000 214 -2.2601 2.00000 215 -2.2299 2.00000 216 -2.2262 2.00000 217 -2.1509 2.00000 218 -2.1373 2.00000 219 -2.0990 2.00000 220 -2.0208 2.00000 221 -1.9748 2.00000 222 -1.9649 2.00000 223 -1.8773 2.00000 224 -1.8034 2.00000 225 -1.7967 2.00000 226 -1.7522 2.00000 227 -1.7501 2.00000 228 -1.7352 2.00000 229 -1.6108 2.00000 230 -1.6080 2.00000 231 -1.5588 2.00000 232 -1.5524 2.00000 233 -1.5382 2.00000 234 -1.4905 2.00000 235 -1.4322 2.00000 236 -1.3935 2.00000 237 -1.3783 2.00000 238 -1.3209 2.00000 239 -1.3099 2.00000 240 -1.2700 2.00000 241 -1.2636 2.00000 242 -1.2513 2.00000 243 -1.2276 2.00000 244 -1.2251 2.00000 245 -1.1947 2.00000 246 -1.1672 2.00000 247 -1.1423 2.00000 248 -1.1236 2.00000 249 -1.1062 2.00000 250 -1.0829 2.00000 251 -1.0678 2.00000 252 -1.0583 2.00000 253 -1.0403 2.00000 254 -0.9913 2.00000 255 -0.9822 2.00000 256 -0.9510 2.00000 257 -0.9452 2.00000 258 -0.9305 2.00000 259 -0.9214 2.00000 260 -0.8908 2.00000 261 -0.8896 2.00000 262 -0.8556 2.00000 263 -0.8251 2.00000 264 -0.8159 2.00000 265 -0.8089 2.00000 266 -0.8033 2.00000 267 -0.7930 2.00000 268 -0.7382 2.00000 269 -0.7020 2.00000 270 -0.6979 2.00000 271 -0.6736 2.00000 272 -0.6631 2.00000 273 -0.6468 2.00000 274 -0.6453 2.00000 275 -0.5702 2.00000 276 -0.5573 2.00000 277 -0.5432 2.00000 278 -0.4343 2.00000 279 -0.3962 2.00000 280 -0.3761 2.00000 281 5.0098 0.00000 282 5.1605 0.00000 283 6.1056 0.00000 284 6.1543 0.00000 285 6.4270 0.00000 286 6.5748 0.00000 287 6.6048 0.00000 288 6.7861 0.00000 289 6.9562 0.00000 290 7.1014 0.00000 291 7.1033 0.00000 292 7.1692 0.00000 293 7.2495 0.00000 294 7.2561 0.00000 295 7.3116 0.00000 296 7.3829 0.00000 297 7.4014 0.00000 298 7.4789 0.00000 299 7.5450 0.00000 300 7.5667 0.00000 301 7.6155 0.00000 302 7.6703 0.00000 303 7.7056 0.00000 304 7.7434 0.00000 305 7.7737 0.00000 306 7.7970 0.00000 307 7.8805 0.00000 308 7.8940 0.00000 309 7.8957 0.00000 310 7.9063 0.00000 311 7.9647 0.00000 312 7.9772 0.00000 313 8.0197 0.00000 314 8.0232 0.00000 315 8.0662 0.00000 316 8.0859 0.00000 317 8.1483 0.00000 318 8.1734 0.00000 319 8.2100 0.00000 320 8.2476 0.00000 321 8.2688 0.00000 322 8.2795 0.00000 323 8.3325 0.00000 324 8.3814 0.00000 325 8.4007 0.00000 326 8.4310 0.00000 327 8.4382 0.00000 328 8.4530 0.00000 329 8.5168 0.00000 330 8.5459 0.00000 331 8.5857 0.00000 332 8.6067 0.00000 333 8.6475 0.00000 334 8.7260 0.00000 335 8.7350 0.00000 336 8.8176 0.00000 337 8.8290 0.00000 338 8.8436 0.00000 339 8.8898 0.00000 340 8.9198 0.00000 341 8.9424 0.00000 342 8.9526 0.00000 343 8.9664 0.00000 344 8.9932 0.00000 345 9.0248 0.00000 346 9.0517 0.00000 347 9.1294 0.00000 348 9.1483 0.00000 349 9.1992 0.00000 350 9.2018 0.00000 351 9.2328 0.00000 352 9.2847 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0433 2.00000 2 -28.0433 2.00000 3 -27.6147 2.00000 4 -27.6146 2.00000 5 -27.5464 2.00000 6 -27.5463 2.00000 7 -27.5398 2.00000 8 -27.5397 2.00000 9 -23.5424 2.00000 10 -23.5361 2.00000 11 -23.4746 2.00000 12 -23.4680 2.00000 13 -23.0695 2.00000 14 -23.0619 2.00000 15 -23.0099 2.00000 16 -23.0075 2.00000 17 -20.0082 2.00000 18 -19.9857 2.00000 19 -19.8945 2.00000 20 -19.8658 2.00000 21 -19.8339 2.00000 22 -19.8184 2.00000 23 -19.7564 2.00000 24 -19.7546 2.00000 25 -19.6732 2.00000 26 -19.6449 2.00000 27 -19.6442 2.00000 28 -19.6417 2.00000 29 -19.5825 2.00000 30 -19.5813 2.00000 31 -19.5770 2.00000 32 -19.5663 2.00000 33 -19.5368 2.00000 34 -19.5164 2.00000 35 -19.5113 2.00000 36 -19.4976 2.00000 37 -19.3576 2.00000 38 -19.3472 2.00000 39 -19.3080 2.00000 40 -19.2916 2.00000 41 -19.2659 2.00000 42 -19.2650 2.00000 43 -19.2240 2.00000 44 -19.2239 2.00000 45 -19.2230 2.00000 46 -19.2117 2.00000 47 -19.1614 2.00000 48 -19.1598 2.00000 49 -19.1233 2.00000 50 -19.1202 2.00000 51 -18.9176 2.00000 52 -18.8774 2.00000 53 -18.8713 2.00000 54 -18.8659 2.00000 55 -18.8418 2.00000 56 -18.8168 2.00000 57 -18.8130 2.00000 58 -18.8124 2.00000 59 -18.7685 2.00000 60 -18.7518 2.00000 61 -18.7149 2.00000 62 -18.6949 2.00000 63 -13.4525 2.00000 64 -13.4509 2.00000 65 -12.9170 2.00000 66 -12.9105 2.00000 67 -12.8851 2.00000 68 -12.8818 2.00000 69 -12.7685 2.00000 70 -12.7652 2.00000 71 -11.5572 2.00000 72 -11.5561 2.00000 73 -11.5475 2.00000 74 -11.5470 2.00000 75 -11.5145 2.00000 76 -11.5142 2.00000 77 -11.1630 2.00000 78 -11.1556 2.00000 79 -11.1431 2.00000 80 -11.1368 2.00000 81 -11.1273 2.00000 82 -11.1260 2.00000 83 -11.1154 2.00000 84 -11.1108 2.00000 85 -11.0924 2.00000 86 -11.0901 2.00000 87 -11.0688 2.00000 88 -11.0631 2.00000 89 -11.0436 2.00000 90 -11.0392 2.00000 91 -11.0391 2.00000 92 -11.0362 2.00000 93 -11.0279 2.00000 94 -11.0262 2.00000 95 -9.5425 2.00000 96 -9.3641 2.00000 97 -9.3170 2.00000 98 -9.1656 2.00000 99 -8.9811 2.00000 100 -8.8148 2.00000 101 -8.8109 2.00000 102 -8.5840 2.00000 103 -8.1127 2.00000 104 -8.0077 2.00000 105 -7.8254 2.00000 106 -7.7735 2.00000 107 -7.7264 2.00000 108 -7.6926 2.00000 109 -7.6918 2.00000 110 -7.6333 2.00000 111 -7.6175 2.00000 112 -7.5109 2.00000 113 -7.4841 2.00000 114 -7.4680 2.00000 115 -7.4672 2.00000 116 -7.4185 2.00000 117 -7.4012 2.00000 118 -7.3778 2.00000 119 -7.3469 2.00000 120 -7.3316 2.00000 121 -7.2467 2.00000 122 -7.2188 2.00000 123 -7.1969 2.00000 124 -7.1213 2.00000 125 -7.0536 2.00000 126 -6.9889 2.00000 127 -6.9433 2.00000 128 -6.9000 2.00000 129 -6.8558 2.00000 130 -6.7425 2.00000 131 -6.6595 2.00000 132 -6.6543 2.00000 133 -6.6378 2.00000 134 -6.5824 2.00000 135 -6.5660 2.00000 136 -6.5493 2.00000 137 -6.4059 2.00000 138 -6.4000 2.00000 139 -6.2935 2.00000 140 -6.2468 2.00000 141 -6.2376 2.00000 142 -6.1497 2.00000 143 -6.1150 2.00000 144 -6.0973 2.00000 145 -5.9293 2.00000 146 -5.8860 2.00000 147 -5.7044 2.00000 148 -5.6948 2.00000 149 -5.4119 2.00000 150 -5.3165 2.00000 151 -5.2518 2.00000 152 -5.1792 2.00000 153 -4.9767 2.00000 154 -4.9037 2.00000 155 -4.8279 2.00000 156 -4.7835 2.00000 157 -4.7255 2.00000 158 -4.6944 2.00000 159 -4.6458 2.00000 160 -4.6222 2.00000 161 -4.6121 2.00000 162 -4.5387 2.00000 163 -4.5304 2.00000 164 -4.3973 2.00000 165 -4.3630 2.00000 166 -4.3518 2.00000 167 -4.1733 2.00000 168 -4.1371 2.00000 169 -3.9023 2.00000 170 -3.7696 2.00000 171 -3.7620 2.00000 172 -3.7509 2.00000 173 -3.6934 2.00000 174 -3.6764 2.00000 175 -3.5523 2.00000 176 -3.5462 2.00000 177 -3.4930 2.00000 178 -3.4654 2.00000 179 -3.4277 2.00000 180 -3.4134 2.00000 181 -3.3169 2.00000 182 -3.2739 2.00000 183 -3.2650 2.00000 184 -3.2302 2.00000 185 -3.2092 2.00000 186 -3.1859 2.00000 187 -3.1716 2.00000 188 -3.1630 2.00000 189 -3.1144 2.00000 190 -3.1123 2.00000 191 -3.0837 2.00000 192 -3.0472 2.00000 193 -3.0039 2.00000 194 -2.9548 2.00000 195 -2.8979 2.00000 196 -2.8614 2.00000 197 -2.8320 2.00000 198 -2.7921 2.00000 199 -2.7895 2.00000 200 -2.7716 2.00000 201 -2.7166 2.00000 202 -2.7153 2.00000 203 -2.5743 2.00000 204 -2.5470 2.00000 205 -2.5314 2.00000 206 -2.5161 2.00000 207 -2.4977 2.00000 208 -2.4776 2.00000 209 -2.4054 2.00000 210 -2.3522 2.00000 211 -2.3391 2.00000 212 -2.2877 2.00000 213 -2.2866 2.00000 214 -2.2558 2.00000 215 -2.2264 2.00000 216 -2.2244 2.00000 217 -2.1734 2.00000 218 -2.1406 2.00000 219 -2.0504 2.00000 220 -2.0182 2.00000 221 -1.9857 2.00000 222 -1.9532 2.00000 223 -1.9030 2.00000 224 -1.8155 2.00000 225 -1.7999 2.00000 226 -1.7819 2.00000 227 -1.7387 2.00000 228 -1.7305 2.00000 229 -1.6136 2.00000 230 -1.5935 2.00000 231 -1.5627 2.00000 232 -1.5446 2.00000 233 -1.5429 2.00000 234 -1.4832 2.00000 235 -1.4187 2.00000 236 -1.4070 2.00000 237 -1.3877 2.00000 238 -1.3157 2.00000 239 -1.2977 2.00000 240 -1.2974 2.00000 241 -1.2810 2.00000 242 -1.2397 2.00000 243 -1.2387 2.00000 244 -1.2270 2.00000 245 -1.1857 2.00000 246 -1.1804 2.00000 247 -1.1380 2.00000 248 -1.1298 2.00000 249 -1.1002 2.00000 250 -1.0973 2.00000 251 -1.0582 2.00000 252 -1.0313 2.00000 253 -1.0160 2.00000 254 -1.0064 2.00000 255 -0.9625 2.00000 256 -0.9459 2.00000 257 -0.9450 2.00000 258 -0.9339 2.00000 259 -0.9306 2.00000 260 -0.9228 2.00000 261 -0.8814 2.00000 262 -0.8503 2.00000 263 -0.8429 2.00000 264 -0.8246 2.00000 265 -0.8206 2.00000 266 -0.7806 2.00000 267 -0.7791 2.00000 268 -0.7341 2.00000 269 -0.6983 2.00000 270 -0.6894 2.00000 271 -0.6725 2.00000 272 -0.6704 2.00000 273 -0.6570 2.00000 274 -0.6426 2.00000 275 -0.5768 2.00000 276 -0.5541 2.00000 277 -0.5385 2.00000 278 -0.4690 2.00000 279 -0.3913 2.00000 280 -0.3532 2.00000 281 5.2018 0.00000 282 5.3767 0.00000 283 5.4285 0.00000 284 5.9713 0.00000 285 6.5096 0.00000 286 6.6515 0.00000 287 6.8554 0.00000 288 6.9045 0.00000 289 6.9981 0.00000 290 7.1441 0.00000 291 7.1492 0.00000 292 7.1502 0.00000 293 7.2043 0.00000 294 7.3345 0.00000 295 7.3376 0.00000 296 7.3892 0.00000 297 7.4099 0.00000 298 7.4590 0.00000 299 7.5087 0.00000 300 7.5304 0.00000 301 7.5564 0.00000 302 7.7070 0.00000 303 7.7263 0.00000 304 7.7516 0.00000 305 7.7654 0.00000 306 7.7884 0.00000 307 7.8319 0.00000 308 7.8672 0.00000 309 7.9116 0.00000 310 7.9220 0.00000 311 7.9348 0.00000 312 7.9722 0.00000 313 8.0235 0.00000 314 8.0390 0.00000 315 8.0810 0.00000 316 8.1186 0.00000 317 8.1289 0.00000 318 8.1434 0.00000 319 8.1554 0.00000 320 8.2251 0.00000 321 8.2309 0.00000 322 8.2354 0.00000 323 8.3719 0.00000 324 8.4250 0.00000 325 8.4363 0.00000 326 8.4424 0.00000 327 8.4577 0.00000 328 8.4655 0.00000 329 8.5376 0.00000 330 8.5726 0.00000 331 8.6011 0.00000 332 8.6414 0.00000 333 8.6615 0.00000 334 8.7618 0.00000 335 8.7748 0.00000 336 8.7964 0.00000 337 8.8029 0.00000 338 8.8148 0.00000 339 8.8287 0.00000 340 8.8312 0.00000 341 8.8705 0.00000 342 8.9004 0.00000 343 8.9084 0.00000 344 9.0247 0.00000 345 9.0483 0.00000 346 9.0550 0.00000 347 9.0660 0.00000 348 9.0849 0.00000 349 9.1184 0.00000 350 9.2130 0.00000 351 9.2211 0.00000 352 9.2688 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0433 2.00000 2 -28.0433 2.00000 3 -27.6147 2.00000 4 -27.6145 2.00000 5 -27.5464 2.00000 6 -27.5463 2.00000 7 -27.5398 2.00000 8 -27.5397 2.00000 9 -23.5437 2.00000 10 -23.5343 2.00000 11 -23.4727 2.00000 12 -23.4696 2.00000 13 -23.0685 2.00000 14 -23.0632 2.00000 15 -23.0111 2.00000 16 -23.0063 2.00000 17 -20.0132 2.00000 18 -19.9926 2.00000 19 -19.8899 2.00000 20 -19.8595 2.00000 21 -19.8319 2.00000 22 -19.8232 2.00000 23 -19.7556 2.00000 24 -19.7491 2.00000 25 -19.6673 2.00000 26 -19.6505 2.00000 27 -19.6433 2.00000 28 -19.6395 2.00000 29 -19.5855 2.00000 30 -19.5769 2.00000 31 -19.5765 2.00000 32 -19.5601 2.00000 33 -19.5589 2.00000 34 -19.5156 2.00000 35 -19.5074 2.00000 36 -19.4874 2.00000 37 -19.3616 2.00000 38 -19.3431 2.00000 39 -19.3006 2.00000 40 -19.2970 2.00000 41 -19.2650 2.00000 42 -19.2642 2.00000 43 -19.2263 2.00000 44 -19.2218 2.00000 45 -19.2184 2.00000 46 -19.2022 2.00000 47 -19.1693 2.00000 48 -19.1545 2.00000 49 -19.1367 2.00000 50 -19.1181 2.00000 51 -18.9178 2.00000 52 -18.8771 2.00000 53 -18.8741 2.00000 54 -18.8668 2.00000 55 -18.8412 2.00000 56 -18.8182 2.00000 57 -18.8148 2.00000 58 -18.8143 2.00000 59 -18.7683 2.00000 60 -18.7508 2.00000 61 -18.7141 2.00000 62 -18.6948 2.00000 63 -13.4551 2.00000 64 -13.4546 2.00000 65 -12.9181 2.00000 66 -12.9123 2.00000 67 -12.8760 2.00000 68 -12.8751 2.00000 69 -12.7687 2.00000 70 -12.7645 2.00000 71 -11.5575 2.00000 72 -11.5570 2.00000 73 -11.5484 2.00000 74 -11.5466 2.00000 75 -11.5165 2.00000 76 -11.5159 2.00000 77 -11.1643 2.00000 78 -11.1564 2.00000 79 -11.1432 2.00000 80 -11.1378 2.00000 81 -11.1264 2.00000 82 -11.1263 2.00000 83 -11.1166 2.00000 84 -11.1107 2.00000 85 -11.0915 2.00000 86 -11.0904 2.00000 87 -11.0688 2.00000 88 -11.0635 2.00000 89 -11.0420 2.00000 90 -11.0400 2.00000 91 -11.0398 2.00000 92 -11.0369 2.00000 93 -11.0282 2.00000 94 -11.0262 2.00000 95 -9.5136 2.00000 96 -9.3260 2.00000 97 -9.2908 2.00000 98 -9.1128 2.00000 99 -9.0359 2.00000 100 -8.8359 2.00000 101 -8.8355 2.00000 102 -8.6846 2.00000 103 -8.0839 2.00000 104 -8.0191 2.00000 105 -7.8717 2.00000 106 -7.7425 2.00000 107 -7.7346 2.00000 108 -7.7230 2.00000 109 -7.6953 2.00000 110 -7.6463 2.00000 111 -7.6026 2.00000 112 -7.5364 2.00000 113 -7.5053 2.00000 114 -7.4690 2.00000 115 -7.4603 2.00000 116 -7.4388 2.00000 117 -7.3955 2.00000 118 -7.3474 2.00000 119 -7.3413 2.00000 120 -7.3110 2.00000 121 -7.2822 2.00000 122 -7.2259 2.00000 123 -7.1331 2.00000 124 -7.1054 2.00000 125 -7.0385 2.00000 126 -6.9442 2.00000 127 -6.9417 2.00000 128 -6.9363 2.00000 129 -6.7571 2.00000 130 -6.7519 2.00000 131 -6.6675 2.00000 132 -6.6439 2.00000 133 -6.6350 2.00000 134 -6.6255 2.00000 135 -6.5784 2.00000 136 -6.5200 2.00000 137 -6.4352 2.00000 138 -6.3397 2.00000 139 -6.2804 2.00000 140 -6.2694 2.00000 141 -6.2485 2.00000 142 -6.1659 2.00000 143 -6.1407 2.00000 144 -6.1023 2.00000 145 -5.9180 2.00000 146 -5.8999 2.00000 147 -5.7253 2.00000 148 -5.6740 2.00000 149 -5.3949 2.00000 150 -5.3290 2.00000 151 -5.1840 2.00000 152 -5.1648 2.00000 153 -5.0092 2.00000 154 -4.9088 2.00000 155 -4.8734 2.00000 156 -4.7800 2.00000 157 -4.7598 2.00000 158 -4.6927 2.00000 159 -4.6770 2.00000 160 -4.5942 2.00000 161 -4.5853 2.00000 162 -4.5801 2.00000 163 -4.4904 2.00000 164 -4.3935 2.00000 165 -4.3286 2.00000 166 -4.2871 2.00000 167 -4.2454 2.00000 168 -4.2161 2.00000 169 -3.8567 2.00000 170 -3.8521 2.00000 171 -3.8120 2.00000 172 -3.7315 2.00000 173 -3.6464 2.00000 174 -3.6287 2.00000 175 -3.5740 2.00000 176 -3.5134 2.00000 177 -3.3968 2.00000 178 -3.3658 2.00000 179 -3.3647 2.00000 180 -3.3149 2.00000 181 -3.2820 2.00000 182 -3.2771 2.00000 183 -3.2345 2.00000 184 -3.2257 2.00000 185 -3.2131 2.00000 186 -3.1864 2.00000 187 -3.1687 2.00000 188 -3.1598 2.00000 189 -3.1573 2.00000 190 -3.1524 2.00000 191 -3.0729 2.00000 192 -3.0707 2.00000 193 -3.0278 2.00000 194 -3.0045 2.00000 195 -2.9142 2.00000 196 -2.9051 2.00000 197 -2.8740 2.00000 198 -2.8563 2.00000 199 -2.8237 2.00000 200 -2.7763 2.00000 201 -2.7493 2.00000 202 -2.6841 2.00000 203 -2.6017 2.00000 204 -2.5865 2.00000 205 -2.5844 2.00000 206 -2.5838 2.00000 207 -2.5075 2.00000 208 -2.5003 2.00000 209 -2.3717 2.00000 210 -2.3582 2.00000 211 -2.3310 2.00000 212 -2.3182 2.00000 213 -2.2564 2.00000 214 -2.2496 2.00000 215 -2.2259 2.00000 216 -2.2003 2.00000 217 -2.1749 2.00000 218 -2.0839 2.00000 219 -1.9955 2.00000 220 -1.9837 2.00000 221 -1.9343 2.00000 222 -1.9285 2.00000 223 -1.8787 2.00000 224 -1.8009 2.00000 225 -1.7734 2.00000 226 -1.7698 2.00000 227 -1.7670 2.00000 228 -1.7642 2.00000 229 -1.5835 2.00000 230 -1.5772 2.00000 231 -1.5624 2.00000 232 -1.5582 2.00000 233 -1.5385 2.00000 234 -1.5057 2.00000 235 -1.4341 2.00000 236 -1.4068 2.00000 237 -1.3921 2.00000 238 -1.3408 2.00000 239 -1.3112 2.00000 240 -1.2738 2.00000 241 -1.2501 2.00000 242 -1.2441 2.00000 243 -1.2389 2.00000 244 -1.2349 2.00000 245 -1.1950 2.00000 246 -1.1759 2.00000 247 -1.1277 2.00000 248 -1.1099 2.00000 249 -1.1069 2.00000 250 -1.0896 2.00000 251 -1.0426 2.00000 252 -1.0384 2.00000 253 -1.0309 2.00000 254 -0.9795 2.00000 255 -0.9673 2.00000 256 -0.9603 2.00000 257 -0.9590 2.00000 258 -0.9551 2.00000 259 -0.9110 2.00000 260 -0.9081 2.00000 261 -0.8877 2.00000 262 -0.8810 2.00000 263 -0.8584 2.00000 264 -0.8531 2.00000 265 -0.8383 2.00000 266 -0.8158 2.00000 267 -0.7856 2.00000 268 -0.7485 2.00000 269 -0.7359 2.00000 270 -0.7183 2.00000 271 -0.7077 2.00000 272 -0.6591 2.00000 273 -0.6429 2.00000 274 -0.6292 2.00000 275 -0.5676 2.00000 276 -0.5506 2.00000 277 -0.5178 2.00000 278 -0.4944 2.00000 279 -0.3882 2.00000 280 -0.3507 2.00000 281 5.2088 0.00000 282 5.4637 0.00000 283 6.2196 0.00000 284 6.2243 0.00000 285 6.3565 0.00000 286 6.3844 0.00000 287 6.5656 0.00000 288 6.7275 0.00000 289 6.7975 0.00000 290 6.8683 0.00000 291 7.0345 0.00000 292 7.0799 0.00000 293 7.1246 0.00000 294 7.1401 0.00000 295 7.2217 0.00000 296 7.2733 0.00000 297 7.3446 0.00000 298 7.3761 0.00000 299 7.4322 0.00000 300 7.5984 0.00000 301 7.6026 0.00000 302 7.6115 0.00000 303 7.7407 0.00000 304 7.7466 0.00000 305 7.7848 0.00000 306 7.8498 0.00000 307 7.8615 0.00000 308 7.9555 0.00000 309 7.9640 0.00000 310 8.0148 0.00000 311 8.0255 0.00000 312 8.0338 0.00000 313 8.0721 0.00000 314 8.0785 0.00000 315 8.1124 0.00000 316 8.1154 0.00000 317 8.2092 0.00000 318 8.2349 0.00000 319 8.2384 0.00000 320 8.2744 0.00000 321 8.3172 0.00000 322 8.3353 0.00000 323 8.3533 0.00000 324 8.3753 0.00000 325 8.4994 0.00000 326 8.5177 0.00000 327 8.5202 0.00000 328 8.5243 0.00000 329 8.5365 0.00000 330 8.5503 0.00000 331 8.6341 0.00000 332 8.7323 0.00000 333 8.7437 0.00000 334 8.7588 0.00000 335 8.7596 0.00000 336 8.7878 0.00000 337 8.7886 0.00000 338 8.8643 0.00000 339 8.8992 0.00000 340 8.9058 0.00000 341 8.9356 0.00000 342 8.9369 0.00000 343 8.9919 0.00000 344 9.0115 0.00000 345 9.0353 0.00000 346 9.0920 0.00000 347 9.1101 0.00000 348 9.1320 0.00000 349 9.1495 0.00000 350 9.1588 0.00000 351 9.2348 0.00000 352 9.2366 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0433 2.00000 2 -28.0433 2.00000 3 -27.6146 2.00000 4 -27.6146 2.00000 5 -27.5464 2.00000 6 -27.5464 2.00000 7 -27.5397 2.00000 8 -27.5397 2.00000 9 -23.5430 2.00000 10 -23.5351 2.00000 11 -23.4736 2.00000 12 -23.4687 2.00000 13 -23.0691 2.00000 14 -23.0627 2.00000 15 -23.0106 2.00000 16 -23.0069 2.00000 17 -20.0127 2.00000 18 -19.9934 2.00000 19 -19.8890 2.00000 20 -19.8620 2.00000 21 -19.8309 2.00000 22 -19.8217 2.00000 23 -19.7532 2.00000 24 -19.7531 2.00000 25 -19.6649 2.00000 26 -19.6518 2.00000 27 -19.6427 2.00000 28 -19.6408 2.00000 29 -19.5886 2.00000 30 -19.5789 2.00000 31 -19.5769 2.00000 32 -19.5611 2.00000 33 -19.5539 2.00000 34 -19.5130 2.00000 35 -19.5116 2.00000 36 -19.4859 2.00000 37 -19.3590 2.00000 38 -19.3451 2.00000 39 -19.3020 2.00000 40 -19.2960 2.00000 41 -19.2652 2.00000 42 -19.2645 2.00000 43 -19.2236 2.00000 44 -19.2234 2.00000 45 -19.2190 2.00000 46 -19.2064 2.00000 47 -19.1623 2.00000 48 -19.1574 2.00000 49 -19.1324 2.00000 50 -19.1227 2.00000 51 -18.9187 2.00000 52 -18.8769 2.00000 53 -18.8741 2.00000 54 -18.8672 2.00000 55 -18.8416 2.00000 56 -18.8176 2.00000 57 -18.8149 2.00000 58 -18.8139 2.00000 59 -18.7683 2.00000 60 -18.7511 2.00000 61 -18.7144 2.00000 62 -18.6948 2.00000 63 -13.4551 2.00000 64 -13.4546 2.00000 65 -12.9153 2.00000 66 -12.9153 2.00000 67 -12.8759 2.00000 68 -12.8750 2.00000 69 -12.7666 2.00000 70 -12.7664 2.00000 71 -11.5576 2.00000 72 -11.5572 2.00000 73 -11.5479 2.00000 74 -11.5471 2.00000 75 -11.5163 2.00000 76 -11.5161 2.00000 77 -11.1613 2.00000 78 -11.1612 2.00000 79 -11.1409 2.00000 80 -11.1405 2.00000 81 -11.1232 2.00000 82 -11.1226 2.00000 83 -11.1175 2.00000 84 -11.1164 2.00000 85 -11.0902 2.00000 86 -11.0902 2.00000 87 -11.0663 2.00000 88 -11.0661 2.00000 89 -11.0411 2.00000 90 -11.0409 2.00000 91 -11.0387 2.00000 92 -11.0385 2.00000 93 -11.0272 2.00000 94 -11.0269 2.00000 95 -9.5134 2.00000 96 -9.3258 2.00000 97 -9.2896 2.00000 98 -9.1159 2.00000 99 -9.0272 2.00000 100 -8.8475 2.00000 101 -8.8351 2.00000 102 -8.6809 2.00000 103 -8.0769 2.00000 104 -8.0253 2.00000 105 -7.8684 2.00000 106 -7.7505 2.00000 107 -7.7503 2.00000 108 -7.7078 2.00000 109 -7.6874 2.00000 110 -7.6223 2.00000 111 -7.5955 2.00000 112 -7.5870 2.00000 113 -7.5327 2.00000 114 -7.4611 2.00000 115 -7.4429 2.00000 116 -7.4019 2.00000 117 -7.3852 2.00000 118 -7.3783 2.00000 119 -7.3349 2.00000 120 -7.3105 2.00000 121 -7.2715 2.00000 122 -7.2264 2.00000 123 -7.1429 2.00000 124 -7.0915 2.00000 125 -7.0757 2.00000 126 -6.9359 2.00000 127 -6.9281 2.00000 128 -6.9105 2.00000 129 -6.7999 2.00000 130 -6.7466 2.00000 131 -6.6980 2.00000 132 -6.6742 2.00000 133 -6.6166 2.00000 134 -6.5908 2.00000 135 -6.5671 2.00000 136 -6.5337 2.00000 137 -6.4173 2.00000 138 -6.3108 2.00000 139 -6.3042 2.00000 140 -6.2671 2.00000 141 -6.2534 2.00000 142 -6.1578 2.00000 143 -6.1560 2.00000 144 -6.1014 2.00000 145 -5.9162 2.00000 146 -5.9008 2.00000 147 -5.7098 2.00000 148 -5.6911 2.00000 149 -5.3699 2.00000 150 -5.3374 2.00000 151 -5.1941 2.00000 152 -5.1824 2.00000 153 -4.9695 2.00000 154 -4.9650 2.00000 155 -4.8140 2.00000 156 -4.7881 2.00000 157 -4.7389 2.00000 158 -4.7368 2.00000 159 -4.6515 2.00000 160 -4.6121 2.00000 161 -4.5850 2.00000 162 -4.5790 2.00000 163 -4.4555 2.00000 164 -4.4438 2.00000 165 -4.3274 2.00000 166 -4.2943 2.00000 167 -4.2524 2.00000 168 -4.2086 2.00000 169 -3.8641 2.00000 170 -3.8523 2.00000 171 -3.8121 2.00000 172 -3.7226 2.00000 173 -3.6416 2.00000 174 -3.6352 2.00000 175 -3.5723 2.00000 176 -3.5028 2.00000 177 -3.3879 2.00000 178 -3.3811 2.00000 179 -3.3423 2.00000 180 -3.3226 2.00000 181 -3.3067 2.00000 182 -3.2728 2.00000 183 -3.2539 2.00000 184 -3.2351 2.00000 185 -3.2194 2.00000 186 -3.1776 2.00000 187 -3.1756 2.00000 188 -3.1444 2.00000 189 -3.1327 2.00000 190 -3.1321 2.00000 191 -3.0878 2.00000 192 -3.0538 2.00000 193 -3.0316 2.00000 194 -3.0075 2.00000 195 -2.9141 2.00000 196 -2.8806 2.00000 197 -2.8635 2.00000 198 -2.8588 2.00000 199 -2.7892 2.00000 200 -2.7831 2.00000 201 -2.7505 2.00000 202 -2.7479 2.00000 203 -2.6046 2.00000 204 -2.6042 2.00000 205 -2.5851 2.00000 206 -2.5686 2.00000 207 -2.5076 2.00000 208 -2.5005 2.00000 209 -2.3599 2.00000 210 -2.3304 2.00000 211 -2.3290 2.00000 212 -2.3212 2.00000 213 -2.2707 2.00000 214 -2.2609 2.00000 215 -2.2081 2.00000 216 -2.2046 2.00000 217 -2.1840 2.00000 218 -2.1013 2.00000 219 -1.9970 2.00000 220 -1.9944 2.00000 221 -1.9225 2.00000 222 -1.9204 2.00000 223 -1.8851 2.00000 224 -1.7957 2.00000 225 -1.7861 2.00000 226 -1.7822 2.00000 227 -1.7746 2.00000 228 -1.7587 2.00000 229 -1.5919 2.00000 230 -1.5722 2.00000 231 -1.5642 2.00000 232 -1.5535 2.00000 233 -1.5095 2.00000 234 -1.5013 2.00000 235 -1.4388 2.00000 236 -1.4045 2.00000 237 -1.3975 2.00000 238 -1.3499 2.00000 239 -1.3104 2.00000 240 -1.2658 2.00000 241 -1.2495 2.00000 242 -1.2458 2.00000 243 -1.2418 2.00000 244 -1.2275 2.00000 245 -1.1872 2.00000 246 -1.1771 2.00000 247 -1.1479 2.00000 248 -1.1116 2.00000 249 -1.1103 2.00000 250 -1.0776 2.00000 251 -1.0518 2.00000 252 -1.0453 2.00000 253 -1.0293 2.00000 254 -0.9874 2.00000 255 -0.9637 2.00000 256 -0.9620 2.00000 257 -0.9517 2.00000 258 -0.9425 2.00000 259 -0.9341 2.00000 260 -0.9184 2.00000 261 -0.8783 2.00000 262 -0.8673 2.00000 263 -0.8528 2.00000 264 -0.8451 2.00000 265 -0.8156 2.00000 266 -0.8130 2.00000 267 -0.7893 2.00000 268 -0.7415 2.00000 269 -0.7358 2.00000 270 -0.7164 2.00000 271 -0.7106 2.00000 272 -0.6597 2.00000 273 -0.6522 2.00000 274 -0.6429 2.00000 275 -0.5712 2.00000 276 -0.5589 2.00000 277 -0.5563 2.00000 278 -0.4315 2.00000 279 -0.3922 2.00000 280 -0.3747 2.00000 281 5.3912 0.00000 282 5.6843 0.00000 283 5.7749 0.00000 284 5.8750 0.00000 285 6.4213 0.00000 286 6.4575 0.00000 287 6.5756 0.00000 288 6.7049 0.00000 289 6.7814 0.00000 290 6.8967 0.00000 291 7.1149 0.00000 292 7.1198 0.00000 293 7.1290 0.00000 294 7.2366 0.00000 295 7.2565 0.00000 296 7.3938 0.00000 297 7.3943 0.00000 298 7.4764 0.00000 299 7.4882 0.00000 300 7.5467 0.00000 301 7.5829 0.00000 302 7.6552 0.00000 303 7.6799 0.00000 304 7.7832 0.00000 305 7.8323 0.00000 306 7.8463 0.00000 307 7.8563 0.00000 308 7.8863 0.00000 309 7.9192 0.00000 310 7.9449 0.00000 311 7.9884 0.00000 312 7.9991 0.00000 313 8.0606 0.00000 314 8.1006 0.00000 315 8.1055 0.00000 316 8.1194 0.00000 317 8.1601 0.00000 318 8.1779 0.00000 319 8.2415 0.00000 320 8.2601 0.00000 321 8.3642 0.00000 322 8.3684 0.00000 323 8.3886 0.00000 324 8.3977 0.00000 325 8.4416 0.00000 326 8.4578 0.00000 327 8.5036 0.00000 328 8.5048 0.00000 329 8.5591 0.00000 330 8.5677 0.00000 331 8.6158 0.00000 332 8.6485 0.00000 333 8.6651 0.00000 334 8.7204 0.00000 335 8.7630 0.00000 336 8.7634 0.00000 337 8.8251 0.00000 338 8.8258 0.00000 339 8.8640 0.00000 340 8.9391 0.00000 341 8.9394 0.00000 342 8.9970 0.00000 343 9.0063 0.00000 344 9.0165 0.00000 345 9.0819 0.00000 346 9.0861 0.00000 347 9.1437 0.00000 348 9.1461 0.00000 349 9.1642 0.00000 350 9.1811 0.00000 351 9.2137 0.00000 352 9.2705 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0433 2.00000 2 -28.0433 2.00000 3 -27.6147 2.00000 4 -27.6146 2.00000 5 -27.5464 2.00000 6 -27.5463 2.00000 7 -27.5398 2.00000 8 -27.5397 2.00000 9 -23.5422 2.00000 10 -23.5359 2.00000 11 -23.4745 2.00000 12 -23.4680 2.00000 13 -23.0697 2.00000 14 -23.0621 2.00000 15 -23.0100 2.00000 16 -23.0076 2.00000 17 -20.0142 2.00000 18 -19.9915 2.00000 19 -19.8900 2.00000 20 -19.8596 2.00000 21 -19.8301 2.00000 22 -19.8230 2.00000 23 -19.7546 2.00000 24 -19.7530 2.00000 25 -19.6634 2.00000 26 -19.6537 2.00000 27 -19.6424 2.00000 28 -19.6412 2.00000 29 -19.5874 2.00000 30 -19.5812 2.00000 31 -19.5771 2.00000 32 -19.5611 2.00000 33 -19.5523 2.00000 34 -19.5148 2.00000 35 -19.5117 2.00000 36 -19.4843 2.00000 37 -19.3554 2.00000 38 -19.3469 2.00000 39 -19.3077 2.00000 40 -19.2917 2.00000 41 -19.2655 2.00000 42 -19.2646 2.00000 43 -19.2258 2.00000 44 -19.2213 2.00000 45 -19.2146 2.00000 46 -19.2135 2.00000 47 -19.1591 2.00000 48 -19.1547 2.00000 49 -19.1299 2.00000 50 -19.1279 2.00000 51 -18.9179 2.00000 52 -18.8781 2.00000 53 -18.8740 2.00000 54 -18.8677 2.00000 55 -18.8421 2.00000 56 -18.8168 2.00000 57 -18.8148 2.00000 58 -18.8136 2.00000 59 -18.7679 2.00000 60 -18.7514 2.00000 61 -18.7146 2.00000 62 -18.6948 2.00000 63 -13.4556 2.00000 64 -13.4541 2.00000 65 -12.9175 2.00000 66 -12.9129 2.00000 67 -12.8771 2.00000 68 -12.8736 2.00000 69 -12.7687 2.00000 70 -12.7643 2.00000 71 -11.5578 2.00000 72 -11.5573 2.00000 73 -11.5492 2.00000 74 -11.5458 2.00000 75 -11.5163 2.00000 76 -11.5161 2.00000 77 -11.1641 2.00000 78 -11.1567 2.00000 79 -11.1436 2.00000 80 -11.1373 2.00000 81 -11.1271 2.00000 82 -11.1259 2.00000 83 -11.1160 2.00000 84 -11.1120 2.00000 85 -11.0924 2.00000 86 -11.0900 2.00000 87 -11.0691 2.00000 88 -11.0631 2.00000 89 -11.0423 2.00000 90 -11.0405 2.00000 91 -11.0397 2.00000 92 -11.0366 2.00000 93 -11.0281 2.00000 94 -11.0259 2.00000 95 -9.5128 2.00000 96 -9.3255 2.00000 97 -9.2876 2.00000 98 -9.1197 2.00000 99 -9.0200 2.00000 100 -8.8479 2.00000 101 -8.8454 2.00000 102 -8.6762 2.00000 103 -8.0833 2.00000 104 -8.0131 2.00000 105 -7.8673 2.00000 106 -7.7815 2.00000 107 -7.7390 2.00000 108 -7.7029 2.00000 109 -7.6799 2.00000 110 -7.6364 2.00000 111 -7.6175 2.00000 112 -7.5237 2.00000 113 -7.5223 2.00000 114 -7.4752 2.00000 115 -7.4595 2.00000 116 -7.4262 2.00000 117 -7.3789 2.00000 118 -7.3564 2.00000 119 -7.3283 2.00000 120 -7.3281 2.00000 121 -7.2696 2.00000 122 -7.2092 2.00000 123 -7.1669 2.00000 124 -7.1150 2.00000 125 -7.0353 2.00000 126 -6.9290 2.00000 127 -6.9231 2.00000 128 -6.9178 2.00000 129 -6.8204 2.00000 130 -6.7575 2.00000 131 -6.6674 2.00000 132 -6.6561 2.00000 133 -6.6551 2.00000 134 -6.6371 2.00000 135 -6.5412 2.00000 136 -6.5136 2.00000 137 -6.4080 2.00000 138 -6.3115 2.00000 139 -6.3025 2.00000 140 -6.2659 2.00000 141 -6.2529 2.00000 142 -6.1842 2.00000 143 -6.1360 2.00000 144 -6.1003 2.00000 145 -5.9327 2.00000 146 -5.8789 2.00000 147 -5.7125 2.00000 148 -5.6991 2.00000 149 -5.3823 2.00000 150 -5.2832 2.00000 151 -5.2299 2.00000 152 -5.1784 2.00000 153 -4.9951 2.00000 154 -4.9547 2.00000 155 -4.8503 2.00000 156 -4.7559 2.00000 157 -4.7521 2.00000 158 -4.6754 2.00000 159 -4.6542 2.00000 160 -4.6271 2.00000 161 -4.5985 2.00000 162 -4.5647 2.00000 163 -4.5028 2.00000 164 -4.4258 2.00000 165 -4.3204 2.00000 166 -4.3032 2.00000 167 -4.2496 2.00000 168 -4.2121 2.00000 169 -3.8660 2.00000 170 -3.8475 2.00000 171 -3.8210 2.00000 172 -3.7177 2.00000 173 -3.6489 2.00000 174 -3.6405 2.00000 175 -3.5290 2.00000 176 -3.4953 2.00000 177 -3.4090 2.00000 178 -3.3797 2.00000 179 -3.3474 2.00000 180 -3.3065 2.00000 181 -3.3034 2.00000 182 -3.2834 2.00000 183 -3.2770 2.00000 184 -3.2258 2.00000 185 -3.2028 2.00000 186 -3.1880 2.00000 187 -3.1528 2.00000 188 -3.1334 2.00000 189 -3.1329 2.00000 190 -3.1173 2.00000 191 -3.1007 2.00000 192 -3.0768 2.00000 193 -3.0350 2.00000 194 -3.0212 2.00000 195 -2.9226 2.00000 196 -2.9173 2.00000 197 -2.8524 2.00000 198 -2.8225 2.00000 199 -2.7736 2.00000 200 -2.7625 2.00000 201 -2.7564 2.00000 202 -2.7527 2.00000 203 -2.6168 2.00000 204 -2.6023 2.00000 205 -2.5880 2.00000 206 -2.5607 2.00000 207 -2.5000 2.00000 208 -2.4907 2.00000 209 -2.3986 2.00000 210 -2.3298 2.00000 211 -2.3227 2.00000 212 -2.3034 2.00000 213 -2.2832 2.00000 214 -2.2537 2.00000 215 -2.2247 2.00000 216 -2.1887 2.00000 217 -2.1695 2.00000 218 -2.1170 2.00000 219 -2.0041 2.00000 220 -1.9764 2.00000 221 -1.9414 2.00000 222 -1.9206 2.00000 223 -1.8885 2.00000 224 -1.8201 2.00000 225 -1.7833 2.00000 226 -1.7740 2.00000 227 -1.7719 2.00000 228 -1.7696 2.00000 229 -1.5840 2.00000 230 -1.5649 2.00000 231 -1.5640 2.00000 232 -1.5600 2.00000 233 -1.5007 2.00000 234 -1.4928 2.00000 235 -1.4287 2.00000 236 -1.4034 2.00000 237 -1.4000 2.00000 238 -1.3339 2.00000 239 -1.3011 2.00000 240 -1.2946 2.00000 241 -1.2734 2.00000 242 -1.2644 2.00000 243 -1.2499 2.00000 244 -1.2235 2.00000 245 -1.1981 2.00000 246 -1.1937 2.00000 247 -1.1433 2.00000 248 -1.1262 2.00000 249 -1.0982 2.00000 250 -1.0546 2.00000 251 -1.0515 2.00000 252 -1.0282 2.00000 253 -1.0163 2.00000 254 -0.9662 2.00000 255 -0.9660 2.00000 256 -0.9639 2.00000 257 -0.9384 2.00000 258 -0.9222 2.00000 259 -0.9081 2.00000 260 -0.9043 2.00000 261 -0.9027 2.00000 262 -0.9004 2.00000 263 -0.8925 2.00000 264 -0.8543 2.00000 265 -0.8266 2.00000 266 -0.7887 2.00000 267 -0.7848 2.00000 268 -0.7405 2.00000 269 -0.7206 2.00000 270 -0.7040 2.00000 271 -0.6999 2.00000 272 -0.6873 2.00000 273 -0.6525 2.00000 274 -0.6425 2.00000 275 -0.5810 2.00000 276 -0.5618 2.00000 277 -0.5492 2.00000 278 -0.4674 2.00000 279 -0.3806 2.00000 280 -0.3550 2.00000 281 5.4833 0.00000 282 5.7148 0.00000 283 5.9335 0.00000 284 5.9401 0.00000 285 6.0700 0.00000 286 6.2145 0.00000 287 6.3366 0.00000 288 6.7363 0.00000 289 6.9886 0.00000 290 6.9990 0.00000 291 7.1463 0.00000 292 7.1854 0.00000 293 7.2268 0.00000 294 7.2500 0.00000 295 7.3365 0.00000 296 7.3829 0.00000 297 7.4152 0.00000 298 7.4581 0.00000 299 7.4635 0.00000 300 7.5710 0.00000 301 7.6391 0.00000 302 7.6448 0.00000 303 7.7323 0.00000 304 7.7430 0.00000 305 7.7891 0.00000 306 7.8342 0.00000 307 7.8527 0.00000 308 7.8825 0.00000 309 7.9385 0.00000 310 7.9385 0.00000 311 7.9826 0.00000 312 8.0193 0.00000 313 8.0520 0.00000 314 8.0814 0.00000 315 8.1319 0.00000 316 8.1407 0.00000 317 8.1889 0.00000 318 8.1941 0.00000 319 8.2015 0.00000 320 8.2240 0.00000 321 8.2866 0.00000 322 8.3002 0.00000 323 8.3457 0.00000 324 8.3588 0.00000 325 8.4204 0.00000 326 8.4323 0.00000 327 8.4721 0.00000 328 8.5443 0.00000 329 8.5522 0.00000 330 8.6545 0.00000 331 8.6595 0.00000 332 8.7106 0.00000 333 8.7266 0.00000 334 8.7312 0.00000 335 8.7595 0.00000 336 8.7867 0.00000 337 8.7895 0.00000 338 8.8532 0.00000 339 8.8885 0.00000 340 8.9018 0.00000 341 8.9301 0.00000 342 8.9371 0.00000 343 8.9629 0.00000 344 9.0169 0.00000 345 9.0361 0.00000 346 9.0589 0.00000 347 9.1690 0.00000 348 9.1904 0.00000 349 9.1916 0.00000 350 9.2056 0.00000 351 9.2357 0.00000 352 9.2748 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.139 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.139 -2.152 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.741 -0.000 -0.000 -16.495 -0.000 -0.000 -0.001 -0.001 -0.000 -16.743 0.001 -0.000 -16.497 0.001 -0.001 -0.001 -0.000 0.001 -16.743 -0.000 0.001 -16.496 -0.000 -0.000 -16.495 -0.000 -0.000 -16.245 -0.000 -0.000 -0.001 -0.001 -0.000 -16.497 0.001 -0.000 -16.247 0.001 -0.001 -0.001 -0.000 0.001 -16.496 -0.000 0.001 -16.246 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.024 0.000 0.019 0.024 0.000 0.000 0.000 -0.000 0.000 -0.006 0.221 0.000 0.091 0.019 0.000 -0.079 -0.006 0.000 0.000 0.002 -0.001 -0.000 0.000 0.000 3.360 0.000 0.000 -1.334 0.000 0.000 0.033 0.011 0.000 0.000 0.000 -0.019 0.091 0.000 3.270 -0.004 0.000 -1.270 0.011 0.000 0.000 0.035 -0.015 -0.007 -0.024 0.019 0.000 -0.004 3.282 0.000 0.011 -1.275 0.000 0.000 -0.020 -0.010 -0.007 0.000 0.000 -1.334 0.000 0.000 1.320 0.000 0.000 -0.026 -0.010 0.000 0.000 0.000 0.019 -0.079 0.000 -1.270 0.011 0.000 1.279 -0.018 0.000 0.000 -0.028 0.015 0.007 0.024 -0.006 0.000 0.011 -1.275 0.000 -0.018 1.277 0.000 0.000 0.016 0.010 0.008 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.011 0.000 0.000 -0.010 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.002 0.000 0.035 -0.020 0.000 -0.028 0.016 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.015 -0.010 0.000 0.015 0.010 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.007 -0.007 0.000 0.007 0.008 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2990429 Edisp (eV): -12.64479 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1158.22404 1158.22404 1158.22404 Ewald -5308.25693 -8297.72194 -7368.10220 -0.00000 0.00000 433.81364 Hartree 5915.87670 3870.77859 4312.79048 -0.00001 0.00009 283.98568 E(xc) -2509.59988 -2514.03461 -2511.39328 0.00014 0.00002 1.24493 Local -8891.87255 -4059.51482 -5250.96653 0.00178 -0.00011 -689.59502 n-local -688.26441 -696.56667 -689.58526 -0.01476 -0.00018 -1.22746 augment 157.21821 169.72162 156.99944 -0.00179 0.00039 -1.07929 Kinetic 10181.88291 10382.77505 10204.47314 0.06234 0.00029 -26.30018 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.74807 -14.67467 -13.46874 -0.00000 0.00000 0.28234 ------------------------------------------------------------------------------------- Total 1.46003 -1.01340 -1.02891 0.00000 0.00000 1.12464 in kB 1.56907 -1.08907 -1.10575 0.00000 0.00000 1.20862 external pressure = -0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1490.85 direct lattice vectors reciprocal lattice vectors 19.707527894 0.000000000 -0.120343092 0.050770538 -0.062402790 0.004668289 9.853763947 8.012462222 -0.060171546 0.000000000 0.124805581 0.000000000 -0.868609024 0.000000000 9.446661293 0.000646777 0.000000000 0.105916976 length of vectors 19.707895325 12.700387215 9.486511014 0.080582558 0.124805581 0.105918951 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.129E+03 0.760E-05 0.533E+02 0.129E+03 0.132E-12 -.539E+02 0.557E+00 -.271E-19 0.531E+00 0.304E-02 -.366E-06 -.153E-02 0.129E+03 -.760E-05 -.533E+02 -.129E+03 -.563E-11 0.539E+02 -.557E+00 0.271E-19 -.531E+00 -.304E-02 0.366E-06 0.153E-02 -.132E+03 -.563E-05 0.529E+02 0.131E+03 -.281E-11 -.534E+02 0.896E+00 0.000E+00 0.456E+00 -.100E-01 0.252E-06 -.120E-02 0.132E+03 0.563E-05 -.529E+02 -.131E+03 0.675E-12 0.534E+02 -.896E+00 0.000E+00 -.456E+00 0.100E-01 -.252E-06 0.120E-02 -.336E+02 -.766E+02 -.657E+02 0.331E+02 0.759E+02 0.663E+02 0.458E+00 0.631E+00 -.497E+00 -.722E-03 -.282E-02 0.393E-02 0.336E+02 -.766E+02 0.657E+02 -.331E+02 0.759E+02 -.663E+02 -.458E+00 0.631E+00 0.497E+00 0.721E-03 -.282E-02 -.393E-02 0.336E+02 0.766E+02 0.657E+02 -.331E+02 -.759E+02 -.663E+02 -.458E+00 -.631E+00 0.497E+00 0.722E-03 0.282E-02 -.393E-02 -.336E+02 0.766E+02 -.657E+02 0.331E+02 -.759E+02 0.663E+02 0.458E+00 -.631E+00 -.497E+00 -.721E-03 0.282E-02 0.393E-02 -.705E-12 0.659E-15 -.205E-11 0.155E-12 -.173E-11 -.171E-12 0.505E-28 0.000E+00 0.000E+00 0.268E-13 0.626E-12 -.159E-12 0.303E-13 0.145E-12 0.404E-13 0.650E-12 -.809E-12 -.488E-12 -.177E-27 0.000E+00 -.101E-27 -.497E-12 -.809E-13 0.884E-13 -.746E-13 -.344E-13 -.223E-13 -.387E-11 -.201E-11 0.359E-11 -.379E-28 0.000E+00 0.000E+00 0.677E-12 0.280E-13 -.325E-12 -.357E-12 -.391E-12 0.189E-11 0.131E-12 0.807E-12 0.190E-12 0.252E-28 0.000E+00 -.404E-27 -.105E-12 -.894E-12 -.274E-12 -.224E+01 0.264E+01 0.623E+01 0.217E+01 -.256E+01 -.682E+01 0.942E-01 -.822E-01 0.551E+00 -.143E-03 -.182E-02 -.135E-02 0.224E+01 0.264E+01 -.623E+01 -.217E+01 -.256E+01 0.682E+01 -.942E-01 -.822E-01 -.551E+00 0.144E-03 -.182E-02 0.135E-02 0.224E+01 -.264E+01 -.623E+01 -.217E+01 0.256E+01 0.682E+01 -.942E-01 0.822E-01 -.551E+00 0.143E-03 0.182E-02 0.135E-02 -.224E+01 -.264E+01 0.623E+01 0.217E+01 0.256E+01 -.682E+01 0.942E-01 0.822E-01 0.551E+00 -.144E-03 0.182E-02 -.135E-02 -.590E+02 0.400E+00 -.220E+01 0.581E+02 -.183E+01 0.325E+01 0.835E+00 0.146E+01 -.102E+01 -.830E-03 -.228E-02 0.356E-03 0.590E+02 0.400E+00 0.220E+01 -.581E+02 -.183E+01 -.325E+01 -.835E+00 0.146E+01 0.102E+01 0.831E-03 -.228E-02 -.356E-03 0.590E+02 -.400E+00 0.220E+01 -.581E+02 0.183E+01 -.325E+01 -.835E+00 -.146E+01 0.102E+01 0.830E-03 0.228E-02 -.356E-03 -.590E+02 -.400E+00 -.220E+01 0.581E+02 0.183E+01 0.325E+01 0.835E+00 -.146E+01 -.102E+01 -.831E-03 0.228E-02 0.356E-03 0.402E+02 0.389E+01 0.102E+02 -.426E+02 -.328E+01 -.964E+01 0.239E+01 -.614E+00 -.523E+00 0.440E-02 -.445E-02 0.177E-02 -.402E+02 0.389E+01 -.102E+02 0.426E+02 -.328E+01 0.964E+01 -.239E+01 -.614E+00 0.523E+00 -.440E-02 -.445E-02 -.177E-02 -.402E+02 -.389E+01 -.102E+02 0.426E+02 0.328E+01 0.964E+01 -.239E+01 0.614E+00 0.523E+00 -.440E-02 0.445E-02 -.177E-02 0.402E+02 -.389E+01 0.102E+02 -.426E+02 0.328E+01 -.964E+01 0.239E+01 0.614E+00 -.523E+00 0.440E-02 0.445E-02 0.177E-02 0.220E+02 -.615E-05 -.561E+02 -.224E+02 0.307E-11 0.563E+02 0.476E+00 0.000E+00 -.265E+00 -.701E-02 0.248E-06 -.255E-02 -.220E+02 0.615E-05 0.561E+02 0.224E+02 -.479E-11 -.563E+02 -.476E+00 0.000E+00 0.265E+00 0.701E-02 -.248E-06 0.255E-02 0.283E+02 -.651E-05 0.794E+02 -.287E+02 -.858E-11 -.800E+02 0.465E+00 0.542E-19 0.659E+00 -.622E-02 0.379E-06 0.328E-02 -.283E+02 0.651E-05 -.794E+02 0.287E+02 0.486E-11 0.800E+02 -.465E+00 -.542E-19 -.659E+00 0.622E-02 -.379E-06 -.328E-02 0.215E+02 -.810E+02 0.313E+02 -.217E+02 0.812E+02 -.317E+02 0.219E+00 -.153E+00 0.347E+00 0.761E-03 -.689E-03 -.250E-02 -.215E+02 -.810E+02 -.313E+02 0.217E+02 0.812E+02 0.317E+02 -.219E+00 -.153E+00 -.347E+00 -.761E-03 -.689E-03 0.250E-02 -.215E+02 0.810E+02 -.313E+02 0.217E+02 -.812E+02 0.317E+02 -.219E+00 0.153E+00 -.347E+00 -.761E-03 0.689E-03 0.250E-02 0.215E+02 0.810E+02 0.313E+02 -.217E+02 -.812E+02 -.317E+02 0.219E+00 0.153E+00 0.347E+00 0.761E-03 0.689E-03 -.250E-02 0.305E+02 -.211E+03 0.970E+02 -.403E+02 0.246E+03 -.117E+03 0.980E+01 -.351E+02 0.198E+02 -.243E-02 -.454E-02 0.134E-02 -.305E+02 -.211E+03 -.970E+02 0.403E+02 0.246E+03 0.117E+03 -.980E+01 -.351E+02 -.198E+02 0.243E-02 -.454E-02 -.134E-02 -.305E+02 0.211E+03 -.970E+02 0.403E+02 -.246E+03 0.117E+03 -.980E+01 0.351E+02 -.198E+02 0.243E-02 0.454E-02 -.134E-02 0.305E+02 0.211E+03 0.970E+02 -.403E+02 -.246E+03 -.117E+03 0.980E+01 0.351E+02 0.198E+02 -.243E-02 0.454E-02 0.134E-02 0.125E+01 0.222E+03 0.119E+03 -.104E+02 -.258E+03 -.141E+03 0.925E+01 0.353E+02 0.222E+02 -.751E-03 -.352E-02 -.196E-02 -.125E+01 0.222E+03 -.119E+03 0.104E+02 -.258E+03 0.141E+03 -.925E+01 0.353E+02 -.222E+02 0.752E-03 -.352E-02 0.196E-02 -.125E+01 -.222E+03 -.119E+03 0.104E+02 0.258E+03 0.141E+03 -.925E+01 -.353E+02 -.222E+02 0.751E-03 0.352E-02 0.196E-02 0.125E+01 -.222E+03 0.119E+03 -.104E+02 0.258E+03 -.141E+03 0.925E+01 -.353E+02 0.222E+02 -.752E-03 0.352E-02 -.196E-02 0.328E+02 0.695E+00 -.241E+03 -.471E+02 -.132E+01 0.283E+03 0.144E+02 0.594E+00 -.418E+02 -.109E-02 -.389E-02 0.158E-02 -.328E+02 0.695E+00 0.241E+03 0.471E+02 -.132E+01 -.283E+03 -.144E+02 0.594E+00 0.418E+02 0.109E-02 -.389E-02 -.158E-02 -.328E+02 -.695E+00 0.241E+03 0.471E+02 0.132E+01 -.283E+03 -.144E+02 -.594E+00 0.418E+02 0.109E-02 0.389E-02 -.158E-02 0.328E+02 -.695E+00 -.241E+03 -.471E+02 0.132E+01 0.283E+03 0.144E+02 -.594E+00 -.418E+02 -.109E-02 0.389E-02 0.158E-02 -.140E+02 -.203E+03 0.108E+03 0.568E+01 0.237E+03 -.125E+03 0.837E+01 -.340E+02 0.177E+02 -.625E-03 -.186E-02 -.796E-03 0.140E+02 -.203E+03 -.108E+03 -.568E+01 0.237E+03 0.125E+03 -.837E+01 -.340E+02 -.177E+02 0.626E-03 -.186E-02 0.796E-03 0.140E+02 0.203E+03 -.108E+03 -.568E+01 -.237E+03 0.125E+03 -.837E+01 0.340E+02 -.177E+02 0.625E-03 0.186E-02 0.796E-03 -.140E+02 0.203E+03 0.108E+03 0.568E+01 -.237E+03 -.125E+03 0.837E+01 0.340E+02 0.177E+02 -.626E-03 0.186E-02 -.796E-03 0.209E+02 0.197E+03 0.108E+03 -.316E+02 -.231E+03 -.126E+03 0.107E+02 0.335E+02 0.181E+02 -.459E-02 -.292E-02 -.154E-02 -.209E+02 0.197E+03 -.108E+03 0.316E+02 -.231E+03 0.126E+03 -.107E+02 0.335E+02 -.181E+02 0.459E-02 -.292E-02 0.154E-02 -.209E+02 -.197E+03 -.108E+03 0.316E+02 0.231E+03 0.126E+03 -.107E+02 -.335E+02 -.181E+02 0.459E-02 0.292E-02 0.154E-02 0.209E+02 -.197E+03 0.108E+03 -.316E+02 0.231E+03 -.126E+03 0.107E+02 -.335E+02 0.181E+02 -.459E-02 0.292E-02 -.154E-02 0.346E+02 -.377E+00 -.214E+03 -.465E+02 0.166E+01 0.252E+03 0.120E+02 -.124E+01 -.383E+02 -.402E-02 -.561E-02 -.483E-02 -.346E+02 -.377E+00 0.214E+03 0.465E+02 0.166E+01 -.252E+03 -.120E+02 -.124E+01 0.383E+02 0.402E-02 -.561E-02 0.483E-02 -.346E+02 0.377E+00 0.214E+03 0.465E+02 -.166E+01 -.252E+03 -.120E+02 0.124E+01 0.383E+02 0.402E-02 0.561E-02 0.483E-02 0.346E+02 0.377E+00 -.214E+03 -.465E+02 -.166E+01 0.252E+03 0.120E+02 0.124E+01 -.383E+02 -.402E-02 0.561E-02 -.483E-02 -.249E+03 -.489E+02 -.963E+01 0.290E+03 0.555E+02 0.134E+02 -.408E+02 -.666E+01 -.378E+01 0.292E-04 -.150E-02 0.426E-03 0.249E+03 -.489E+02 0.963E+01 -.290E+03 0.555E+02 -.134E+02 0.408E+02 -.666E+01 0.378E+01 -.291E-04 -.150E-02 -.425E-03 0.249E+03 0.489E+02 0.963E+01 -.290E+03 -.555E+02 -.134E+02 0.408E+02 0.666E+01 0.378E+01 -.292E-04 0.150E-02 -.426E-03 -.249E+03 0.489E+02 -.963E+01 0.290E+03 -.555E+02 0.134E+02 -.408E+02 0.666E+01 -.378E+01 0.291E-04 0.150E-02 0.425E-03 -.268E+03 0.181E+02 0.567E+00 0.315E+03 -.189E+02 0.295E-01 -.469E+02 0.872E+00 -.589E+00 -.523E-02 -.271E-02 -.158E-02 0.268E+03 0.181E+02 -.567E+00 -.315E+03 -.189E+02 -.295E-01 0.469E+02 0.872E+00 0.589E+00 0.523E-02 -.271E-02 0.158E-02 0.268E+03 -.181E+02 -.567E+00 -.315E+03 0.189E+02 -.295E-01 0.469E+02 -.872E+00 0.589E+00 0.523E-02 0.271E-02 0.158E-02 -.268E+03 -.181E+02 0.567E+00 0.315E+03 0.189E+02 0.295E-01 -.469E+02 -.872E+00 -.589E+00 -.523E-02 0.271E-02 -.158E-02 -.942E+00 -.594E-05 -.114E+03 -.128E+02 -.101E-10 0.809E+02 0.137E+02 0.000E+00 0.333E+02 -.150E-02 -.432E-06 -.508E-02 0.942E+00 0.594E-05 0.114E+03 0.128E+02 0.323E-11 -.809E+02 -.137E+02 0.000E+00 -.333E+02 0.150E-02 0.432E-06 0.508E-02 0.271E+01 0.417E-05 -.111E+03 -.783E+01 -.179E-11 0.789E+02 0.507E+01 -.271E-19 0.326E+02 -.150E-02 -.219E-06 0.231E-02 -.271E+01 -.417E-05 0.111E+03 0.783E+01 -.413E-11 -.789E+02 -.507E+01 0.271E-19 -.326E+02 0.150E-02 0.219E-06 -.231E-02 0.226E+02 0.545E+02 0.110E+01 -.272E+02 -.224E+02 -.114E+02 0.465E+01 -.321E+02 0.103E+02 -.364E-02 -.155E-02 0.195E-02 -.226E+02 0.545E+02 -.110E+01 0.272E+02 -.224E+02 0.114E+02 -.465E+01 -.321E+02 -.103E+02 0.364E-02 -.155E-02 -.195E-02 -.226E+02 -.545E+02 -.110E+01 0.272E+02 0.224E+02 0.114E+02 -.465E+01 0.321E+02 -.103E+02 0.364E-02 0.155E-02 -.195E-02 0.226E+02 -.545E+02 0.110E+01 -.272E+02 0.224E+02 -.114E+02 0.465E+01 0.321E+02 0.103E+02 -.364E-02 0.155E-02 0.195E-02 0.180E+02 -.104E+03 0.155E+03 -.530E+02 0.977E+02 -.174E+03 0.350E+02 0.653E+01 0.192E+02 -.107E-02 -.401E-02 -.388E-02 -.180E+02 -.104E+03 -.155E+03 0.530E+02 0.977E+02 0.174E+03 -.350E+02 0.653E+01 -.192E+02 0.107E-02 -.401E-02 0.388E-02 -.180E+02 0.104E+03 -.155E+03 0.530E+02 -.977E+02 0.174E+03 -.350E+02 -.653E+01 -.192E+02 0.107E-02 0.401E-02 0.388E-02 0.180E+02 0.104E+03 0.155E+03 -.530E+02 -.977E+02 -.174E+03 0.350E+02 -.653E+01 0.192E+02 -.107E-02 0.401E-02 -.388E-02 0.245E+02 0.131E+03 0.568E+02 -.616E+02 -.122E+03 -.503E+02 0.371E+02 -.858E+01 -.650E+01 -.390E-02 -.770E-02 0.812E-02 -.245E+02 0.131E+03 -.568E+02 0.616E+02 -.122E+03 0.503E+02 -.371E+02 -.858E+01 0.650E+01 0.390E-02 -.770E-02 -.812E-02 -.245E+02 -.131E+03 -.568E+02 0.616E+02 0.122E+03 0.503E+02 -.371E+02 0.858E+01 0.650E+01 0.390E-02 0.770E-02 -.812E-02 0.245E+02 -.131E+03 0.568E+02 -.616E+02 0.122E+03 -.503E+02 0.371E+02 0.858E+01 -.650E+01 -.390E-02 0.770E-02 0.812E-02 -.176E+02 0.356E+02 -.285E+02 0.386E+02 -.136E+02 0.410E+02 -.209E+02 -.220E+02 -.125E+02 -.280E-02 -.289E-02 -.282E-02 0.176E+02 0.356E+02 0.285E+02 -.386E+02 -.136E+02 -.410E+02 0.209E+02 -.220E+02 0.125E+02 0.280E-02 -.289E-02 0.282E-02 0.176E+02 -.356E+02 0.285E+02 -.386E+02 0.136E+02 -.410E+02 0.209E+02 0.220E+02 0.125E+02 0.280E-02 0.289E-02 0.282E-02 -.176E+02 -.356E+02 -.285E+02 0.386E+02 0.136E+02 0.410E+02 -.209E+02 0.220E+02 -.125E+02 -.280E-02 0.289E-02 -.282E-02 0.296E+02 0.106E-05 -.526E+02 -.578E+02 -.439E-11 0.300E+02 0.282E+02 0.000E+00 0.227E+02 -.173E-02 -.968E-07 0.571E-02 -.296E+02 -.106E-05 0.526E+02 0.578E+02 0.294E-11 -.300E+02 -.282E+02 0.000E+00 -.227E+02 0.173E-02 0.968E-07 -.571E-02 -.713E+02 -.757E-05 -.373E+02 0.793E+02 -.123E-11 0.390E+02 -.790E+01 0.000E+00 -.157E+01 -.119E-02 -.297E-07 -.790E-03 0.713E+02 0.757E-05 0.373E+02 -.793E+02 0.462E-13 -.390E+02 0.790E+01 0.000E+00 0.157E+01 0.119E-02 0.297E-07 0.790E-03 0.338E+02 -.240E-06 -.900E+02 -.380E+02 -.142E-11 0.974E+02 0.418E+01 -.339E-20 -.738E+01 -.222E-03 -.703E-07 -.803E-03 -.338E+02 0.240E-06 0.900E+02 0.380E+02 0.830E-12 -.974E+02 -.418E+01 0.339E-20 0.738E+01 0.222E-03 0.703E-07 0.803E-03 -.532E+02 0.479E-05 -.378E+02 0.601E+02 -.466E-12 0.405E+02 -.684E+01 0.000E+00 -.262E+01 -.119E-03 -.358E-07 0.492E-03 0.532E+02 -.479E-05 0.378E+02 -.601E+02 -.193E-12 -.405E+02 0.684E+01 0.000E+00 0.262E+01 0.119E-03 0.358E-07 -.492E-03 0.467E+02 0.843E-06 -.906E+02 -.517E+02 -.455E-12 0.973E+02 0.504E+01 0.000E+00 -.674E+01 -.168E-03 -.235E-07 0.570E-03 -.467E+02 -.843E-06 0.906E+02 0.517E+02 -.403E-12 -.973E+02 -.504E+01 0.000E+00 0.674E+01 0.168E-03 0.235E-07 -.570E-03 -.364E+02 0.273E+02 -.477E+02 0.408E+02 -.292E+02 0.527E+02 -.440E+01 0.191E+01 -.505E+01 -.476E-03 -.138E-03 0.477E-03 0.364E+02 0.273E+02 0.477E+02 -.408E+02 -.292E+02 -.527E+02 0.440E+01 0.191E+01 0.505E+01 0.476E-03 -.138E-03 -.477E-03 0.364E+02 -.273E+02 0.477E+02 -.408E+02 0.292E+02 -.527E+02 0.440E+01 -.191E+01 0.505E+01 0.476E-03 0.138E-03 -.477E-03 -.364E+02 -.273E+02 -.477E+02 0.408E+02 0.292E+02 0.527E+02 -.440E+01 -.191E+01 -.505E+01 -.476E-03 0.138E-03 0.477E-03 0.411E+02 0.659E+02 0.185E+02 -.454E+02 -.720E+02 -.202E+02 0.427E+01 0.613E+01 0.170E+01 -.833E-03 -.455E-03 0.318E-03 -.411E+02 0.659E+02 -.185E+02 0.454E+02 -.720E+02 0.202E+02 -.427E+01 0.613E+01 -.170E+01 0.833E-03 -.455E-03 -.318E-03 -.411E+02 -.659E+02 -.185E+02 0.454E+02 0.720E+02 0.202E+02 -.427E+01 -.613E+01 -.170E+01 0.833E-03 0.455E-03 -.318E-03 0.411E+02 -.659E+02 0.185E+02 -.454E+02 0.720E+02 -.202E+02 0.427E+01 -.613E+01 0.170E+01 -.833E-03 0.455E-03 0.318E-03 -.628E+02 -.181E+02 0.451E+02 0.699E+02 0.178E+02 -.486E+02 -.701E+01 0.322E+00 0.341E+01 -.326E-03 -.549E-03 -.483E-03 0.628E+02 -.181E+02 -.451E+02 -.699E+02 0.178E+02 0.486E+02 0.701E+01 0.322E+00 -.341E+01 0.326E-03 -.549E-03 0.482E-03 0.628E+02 0.181E+02 -.451E+02 -.699E+02 -.178E+02 0.486E+02 0.701E+01 -.322E+00 -.341E+01 0.326E-03 0.549E-03 0.483E-03 -.628E+02 0.181E+02 0.451E+02 0.699E+02 -.178E+02 -.486E+02 -.701E+01 -.322E+00 0.341E+01 -.326E-03 0.549E-03 -.482E-03 -.184E+02 -.449E+02 -.239E+02 0.196E+02 0.484E+02 0.308E+02 -.120E+01 -.351E+01 -.690E+01 -.116E-03 -.389E-03 -.588E-03 0.184E+02 -.449E+02 0.239E+02 -.196E+02 0.484E+02 -.308E+02 0.120E+01 -.351E+01 0.690E+01 0.116E-03 -.389E-03 0.588E-03 0.184E+02 0.449E+02 0.239E+02 -.196E+02 -.484E+02 -.308E+02 0.120E+01 0.351E+01 0.690E+01 0.116E-03 0.389E-03 0.588E-03 -.184E+02 0.449E+02 -.239E+02 0.196E+02 -.484E+02 0.308E+02 -.120E+01 0.351E+01 -.690E+01 -.116E-03 0.389E-03 -.588E-03 -.419E+02 0.177E+02 0.621E+02 0.461E+02 -.160E+02 -.690E+02 -.413E+01 -.177E+01 0.690E+01 -.449E-03 -.100E-02 0.391E-03 0.419E+02 0.177E+02 -.621E+02 -.461E+02 -.160E+02 0.690E+02 0.413E+01 -.177E+01 -.690E+01 0.449E-03 -.100E-02 -.391E-03 0.419E+02 -.177E+02 -.621E+02 -.461E+02 0.160E+02 0.690E+02 0.413E+01 0.177E+01 -.690E+01 0.449E-03 0.100E-02 -.391E-03 -.419E+02 -.177E+02 0.621E+02 0.461E+02 0.160E+02 -.690E+02 -.413E+01 0.177E+01 0.690E+01 -.449E-03 0.100E-02 0.391E-03 -.427E+02 0.612E+02 -.211E+02 0.471E+02 -.664E+02 0.256E+02 -.432E+01 0.520E+01 -.464E+01 -.871E-03 -.558E-03 0.885E-03 0.427E+02 0.612E+02 0.211E+02 -.471E+02 -.664E+02 -.256E+02 0.432E+01 0.520E+01 0.464E+01 0.871E-03 -.559E-03 -.885E-03 0.427E+02 -.612E+02 0.211E+02 -.471E+02 0.664E+02 -.256E+02 0.432E+01 -.520E+01 0.464E+01 0.871E-03 0.558E-03 -.885E-03 -.427E+02 -.612E+02 -.211E+02 0.471E+02 0.664E+02 0.256E+02 -.432E+01 -.520E+01 -.464E+01 -.871E-03 0.559E-03 0.885E-03 -.167E+01 0.804E+02 -.442E+01 0.227E+01 -.880E+02 0.399E+01 -.647E+00 0.764E+01 0.408E+00 -.735E-03 -.350E-03 -.470E-03 0.167E+01 0.804E+02 0.442E+01 -.227E+01 -.880E+02 -.399E+01 0.647E+00 0.764E+01 -.408E+00 0.735E-03 -.350E-03 0.470E-03 0.167E+01 -.804E+02 0.442E+01 -.227E+01 0.880E+02 -.399E+01 0.647E+00 -.764E+01 -.408E+00 0.735E-03 0.350E-03 0.470E-03 -.167E+01 -.804E+02 -.442E+01 0.227E+01 0.880E+02 0.399E+01 -.647E+00 -.764E+01 0.408E+00 -.735E-03 0.350E-03 -.470E-03 0.441E+02 -.106E+02 0.219E+02 -.507E+02 0.123E+02 -.258E+02 0.659E+01 -.174E+01 0.392E+01 -.737E-03 -.582E-03 -.742E-03 -.441E+02 -.106E+02 -.219E+02 0.507E+02 0.123E+02 0.258E+02 -.659E+01 -.174E+01 -.392E+01 0.737E-03 -.582E-03 0.742E-03 -.441E+02 0.106E+02 -.219E+02 0.507E+02 -.123E+02 0.258E+02 -.659E+01 0.174E+01 -.392E+01 0.737E-03 0.582E-03 0.742E-03 0.441E+02 0.106E+02 0.219E+02 -.507E+02 -.123E+02 -.258E+02 0.659E+01 0.174E+01 0.392E+01 -.737E-03 0.582E-03 -.742E-03 -.592E+02 0.207E-06 0.171E+02 0.661E+02 -.907E-12 -.197E+02 -.696E+01 0.000E+00 0.257E+01 0.442E-03 -.116E-08 0.513E-03 0.592E+02 -.207E-06 -.171E+02 -.661E+02 0.754E-12 0.197E+02 0.696E+01 0.000E+00 -.257E+01 -.442E-03 0.116E-08 -.513E-03 0.126E+02 -.458E-06 -.801E+02 -.130E+02 -.447E-12 0.884E+02 0.376E+00 0.000E+00 -.814E+01 -.175E-04 -.355E-07 0.289E-03 -.126E+02 0.458E-06 0.801E+02 0.130E+02 0.829E-12 -.884E+02 -.376E+00 0.000E+00 0.814E+01 0.175E-04 0.355E-07 -.289E-03 ----------------------------------------------------------------------------------------------- -.510E-10 -.173E-09 -.355E-09 -.124E-12 -.486E-12 -.199E-12 0.533E-14 0.107E-13 0.124E-13 -.497E-11 -.110E-10 -.415E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34625 0.00000 3.85786 0.017790 0.000000 0.005487 5.49267 0.00000 5.46846 -0.017790 0.000000 -0.005487 2.97311 0.00000 8.84830 -0.022008 0.000000 0.024862 15.86581 0.00000 0.47802 0.022008 0.000000 -0.024862 22.82612 4.94585 7.80949 0.000237 -0.008026 0.007407 15.72033 4.94585 1.39649 -0.000237 -0.008026 -0.007407 5.86656 3.06661 1.45666 -0.000237 0.008026 -0.007407 12.97235 3.06661 7.86966 0.000237 0.008026 0.007407 9.41946 0.00000 4.66316 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.49258 4.00623 4.69324 -0.000000 0.000000 0.000000 14.34634 4.00623 4.63307 -0.000000 0.000000 0.000000 19.52029 4.01012 2.18018 0.012075 -0.030784 -0.016059 19.02616 4.01012 7.02579 -0.012075 -0.030784 0.016059 9.17240 4.00234 7.08596 -0.012075 0.030784 0.016059 9.66652 4.00234 2.24036 0.012075 0.030784 -0.016059 21.15581 5.29322 4.75970 -0.105271 0.006836 0.045077 17.39063 5.29322 4.44627 0.105271 0.006836 -0.045077 7.53687 2.71925 4.50644 0.105271 -0.006836 -0.045077 11.30205 2.71925 4.81987 -0.105271 -0.006836 0.045077 16.90668 2.73045 9.21412 -0.008501 -0.015303 0.007125 21.63977 2.73045 -0.00814 0.008501 -0.015303 -0.007125 11.78600 5.28201 0.05203 0.008501 0.015303 -0.007125 7.05292 5.28201 9.27429 -0.008501 0.015303 0.007125 3.80202 0.00000 2.63314 0.015678 0.000000 -0.006489 15.03689 0.00000 6.69318 -0.015678 0.000000 0.006489 2.21181 0.00000 5.84005 -0.005307 0.000000 -0.003714 16.62711 0.00000 3.48627 0.005307 0.000000 0.003714 23.20032 6.23382 1.12362 -0.017636 0.000222 -0.016636 15.34613 6.23382 8.08235 0.017636 0.000222 0.016636 5.49236 1.77864 8.14253 0.017636 -0.000222 0.016636 13.34656 1.77864 1.18379 -0.017636 -0.000222 -0.016636 20.30024 3.84697 8.57488 -0.032361 -0.011677 0.061325 18.24620 3.84697 0.63109 0.032361 -0.011677 -0.061325 8.39244 4.16550 0.69126 0.032361 0.011677 -0.061325 10.44648 4.16550 8.63506 -0.032361 0.011677 0.061325 20.72845 4.16670 3.89202 0.068693 0.004033 0.074210 17.81800 4.16670 5.31396 -0.068693 0.004033 -0.074210 7.96423 3.84576 5.37413 -0.068693 -0.004033 -0.074210 10.87469 3.84576 3.95219 0.068693 -0.004033 0.074210 20.58172 5.13939 6.10913 -0.006036 -0.018740 -0.045283 17.96473 5.13939 3.09685 0.006036 -0.018740 0.045283 8.11097 2.87307 3.15702 0.006036 0.018740 0.045283 10.72795 2.87307 6.16930 -0.006036 0.018740 -0.045283 20.71421 6.58818 4.14136 -0.043276 0.100223 -0.024488 17.83224 6.58818 5.06462 0.043276 0.100223 0.024488 7.97848 1.42428 5.12479 0.043276 -0.100223 0.024488 10.86044 1.42428 4.20153 -0.043276 -0.100223 -0.024488 20.26568 1.43302 8.88165 -0.038864 0.025073 0.047342 18.28077 1.43302 0.32432 0.038864 0.025073 -0.047342 8.42701 6.57945 0.38449 0.038864 -0.025073 -0.047342 10.41191 6.57945 8.94182 -0.038864 -0.025073 0.047342 21.11468 2.94080 1.37961 -0.012654 0.022989 -0.065738 17.43176 2.94080 7.82637 0.012654 0.022989 0.065738 7.57800 5.07166 7.88654 0.012654 -0.022989 0.065738 11.26092 5.07166 1.43978 -0.012654 -0.022989 -0.065738 22.63978 5.36474 4.85580 0.077339 -0.067868 -0.037963 15.90667 5.36474 4.35017 -0.077339 -0.067868 0.037963 6.05290 2.64773 4.41034 -0.077339 0.067868 0.037963 12.78602 2.64773 4.91598 0.077339 0.067868 -0.037963 3.40326 2.69794 0.12489 0.057202 -0.014743 0.034109 15.43566 2.69794 9.20143 -0.057202 -0.014743 -0.034109 25.28942 5.31452 9.14126 -0.057202 0.014743 -0.034109 13.25702 5.31452 0.06472 0.057202 0.014743 0.034109 0.65284 0.00000 1.98169 -0.050004 0.000000 -0.061810 18.18608 0.00000 7.34463 0.050004 0.000000 0.061810 9.95976 0.00000 6.62267 -0.049461 0.000000 -0.039873 8.87916 0.00000 2.70365 0.049461 0.000000 0.039873 3.61162 2.74910 6.08859 0.029550 -0.003947 0.018861 15.22730 2.74910 3.23773 -0.029550 -0.003947 -0.018861 25.08107 5.26337 3.17756 -0.029550 0.003947 -0.018861 13.46538 5.26337 6.02842 0.029550 0.003947 0.018861 20.22703 5.83996 1.51379 -0.005316 -0.038446 0.049984 18.31941 5.83996 7.69219 0.005316 -0.038446 -0.049984 8.46565 2.17250 7.75236 0.005316 0.038446 -0.049984 10.37327 2.17250 1.57396 -0.005316 0.038446 0.049984 19.74635 2.30999 6.05549 0.018377 0.049389 0.007713 18.80010 2.30999 3.15049 -0.018377 0.049389 -0.007713 8.94634 5.70247 3.21066 -0.018377 -0.049389 -0.007713 9.89258 5.70247 6.11566 0.018377 -0.049389 0.007713 3.58254 3.00205 3.17458 0.034198 -0.014687 0.023068 15.25638 3.00205 6.15173 -0.034198 -0.014687 -0.023068 25.11014 5.01042 6.09156 -0.034198 0.014687 -0.023068 13.43630 5.01042 3.11441 0.034198 0.014687 0.023068 12.26529 0.00000 7.81563 0.016019 0.000000 -0.004370 6.57363 0.00000 1.51069 -0.016019 0.000000 0.004370 1.61195 0.00000 2.19122 0.056531 0.000000 0.034220 17.22697 0.00000 7.13510 -0.056531 0.000000 -0.034220 0.18584 0.00000 2.83253 -0.028424 0.000000 0.021088 18.65308 0.00000 6.49379 0.028424 0.000000 -0.021088 10.88702 0.00000 6.99553 0.011968 0.000000 0.004879 7.95190 0.00000 2.33079 -0.011968 0.000000 -0.004879 9.38187 0.00000 7.40469 0.014028 0.000000 -0.017864 9.45705 0.00000 1.92163 -0.014028 0.000000 0.017864 4.24394 2.45059 6.81510 -0.044833 0.012682 -0.021503 14.59498 2.45059 2.51122 0.044833 0.012682 0.021503 24.44875 5.56187 2.45105 0.044833 -0.012682 0.021503 14.09770 5.56187 6.75492 -0.044833 -0.012682 -0.021503 3.07161 1.94482 5.87759 0.002874 0.000979 -0.005341 15.76731 1.94482 3.44873 -0.002874 0.000979 0.005341 25.62107 6.06765 3.38855 -0.002874 -0.000979 0.005341 12.92538 6.06765 5.81742 0.002874 -0.000979 -0.005341 21.12641 5.80204 1.10352 0.012664 -0.007724 -0.044886 17.42003 5.80204 8.10245 -0.012664 -0.007724 0.044886 7.56627 2.21042 8.16262 -0.012664 0.007724 0.044886 11.27265 2.21042 1.16369 0.012664 0.007724 -0.044886 20.40027 6.27908 2.38286 -0.018857 0.012174 -0.011816 18.14618 6.27908 6.82312 0.018857 0.012174 0.011816 8.29241 1.73338 6.88329 0.018857 -0.012174 0.011816 10.54651 1.73338 2.44303 -0.018857 -0.012174 -0.011816 20.25993 2.51092 5.24506 -0.014991 -0.043044 0.045075 18.28651 2.51092 3.96091 0.014991 -0.043044 -0.045075 8.43275 5.50154 4.02109 0.014991 0.043044 -0.045075 10.40617 5.50154 5.30523 -0.014991 0.043044 0.045075 20.28308 1.69173 6.59564 -0.000225 0.038200 -0.092110 18.26336 1.69173 2.61033 0.000225 0.038200 0.092110 8.40960 6.32073 2.67050 0.000225 -0.038200 0.092110 10.42932 6.32073 6.65582 -0.000225 -0.038200 -0.092110 3.65785 2.01635 3.11585 -0.018080 0.012758 -0.005203 15.18106 2.01635 6.21046 0.018080 0.012758 0.005203 25.03483 5.99611 6.15029 0.018080 -0.012758 0.005203 13.51162 5.99611 3.05568 -0.018080 -0.012758 -0.005203 22.45894 3.20869 2.55908 -0.030765 -0.018778 -0.021130 16.08751 3.20869 6.64689 0.030765 -0.018778 0.021130 6.23375 4.80378 6.70706 0.030765 0.018778 0.021130 12.60517 4.80378 2.61926 -0.030765 0.018778 -0.021130 13.20815 0.00000 7.50034 0.016500 0.000000 0.017310 5.63077 0.00000 1.82597 -0.016500 0.000000 -0.017310 12.24954 0.00000 8.79600 -0.003712 0.000000 0.047934 6.58938 0.00000 0.53032 0.003712 0.000000 -0.047934 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2508460535 eV energy without entropy= -689.2508460535 energy(sigma->0) = -689.25084605 d Force = 0.3167304E-02[-0.191E-02, 0.824E-02] d Energy = 0.5583732E-02-0.242E-02 d Force = 0.7215705E+01[ 0.720E+01, 0.723E+01] d Ewald = 0.1189871E+02-0.468E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2301583E-02 (-0.2844225E+00) number of electron 560.0000038 magnetization augmentation part 35.1163845 magnetization free energy = -0.676608362318E+03 energy without entropy= -0.676608362318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5655641E-02 (-0.6014713E-02) number of electron 560.0000038 magnetization augmentation part 35.1129456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8759 0.8759 free energy = -0.676614017960E+03 energy without entropy= -0.676614017960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1540231E-03 (-0.9347900E-04) number of electron 560.0000038 magnetization augmentation part 35.1118864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5811 0.9958 2.1663 free energy = -0.676613863936E+03 energy without entropy= -0.676613863936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.4242868E-04 (-0.1028267E-03) number of electron 560.0000038 magnetization augmentation part 35.1121227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 2.3159 0.9908 0.7944 free energy = -0.676613906365E+03 energy without entropy= -0.676613906365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3128895E-05 (-0.1629134E-04) number of electron 560.0000038 magnetization augmentation part 35.1122293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 2.4803 1.0528 1.0528 0.8029 free energy = -0.676613909494E+03 energy without entropy= -0.676613909494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.3250185E-05 (-0.3718878E-05) number of electron 560.0000038 magnetization augmentation part 35.1122293 magnetization free energy = -0.676613906244E+03 energy without entropy= -0.676613906244E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3186 2 -35.3186 3 -34.8688 4 -34.8688 5 -34.8068 6 -34.8068 7 -34.8068 8 -34.8068 9 -38.9766 10 -38.8606 11 -38.8689 12 -38.8689 13 -38.8541 14 -38.8541 15 -38.8541 16 -38.8541 17 -95.0828 18 -95.0828 19 -95.0828 20 -95.0828 21 -94.6466 22 -94.6467 23 -94.6466 24 -94.6467 25 -93.7773 26 -93.7773 27 -93.2980 28 -93.2980 29 -93.1300 30 -93.1300 31 -93.1300 32 -93.1300 33 -74.2466 34 -74.2466 35 -74.2466 36 -74.2466 37 -74.6346 38 -74.6346 39 -74.6346 40 -74.6346 41 -74.5424 42 -74.5424 43 -74.5424 44 -74.5424 45 -74.7641 46 -74.7641 47 -74.7641 48 -74.7641 49 -74.3062 50 -74.3062 51 -74.3062 52 -74.3062 53 -74.3352 54 -74.3352 55 -74.3352 56 -74.3352 57 -74.6645 58 -74.6645 59 -74.6645 60 -74.6645 61 -73.9813 62 -73.9813 63 -73.9813 64 -73.9813 65 -74.9874 66 -74.9874 67 -74.7220 68 -74.7220 69 -74.9722 70 -74.9722 71 -74.9722 72 -74.9722 73 -74.6724 74 -74.6724 75 -74.6724 76 -74.6724 77 -75.2487 78 -75.2487 79 -75.2487 80 -75.2487 81 -74.9463 82 -74.9463 83 -74.9463 84 -74.9463 85 -75.0200 86 -75.0200 87 -38.5097 88 -38.5097 89 -38.9351 90 -38.9351 91 -37.8687 92 -37.8687 93 -38.7811 94 -38.7811 95 -38.0776 96 -38.0775 97 -38.0776 98 -38.0775 99 -38.4607 100 -38.4608 101 -38.4607 102 -38.4608 103 -38.0481 104 -38.0481 105 -38.0481 106 -38.0481 107 -38.3073 108 -38.3073 109 -38.3073 110 -38.3073 111 -38.8656 112 -38.8655 113 -38.8656 114 -38.8655 115 -38.8061 116 -38.8061 117 -38.8061 118 -38.8061 119 -38.4424 120 -38.4424 121 -38.4424 122 -38.4424 123 -38.2218 124 -38.2218 125 -38.2218 126 -38.2218 127 -38.4751 128 -38.4751 129 -38.6974 130 -38.6974 E-fermi : -0.0592 XC(G=0): -8.6547 alpha+bet : -7.9016 Fermi energy: -0.0592013092 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0421 2.00000 2 -28.0421 2.00000 3 -27.6139 2.00000 4 -27.6138 2.00000 5 -27.5461 2.00000 6 -27.5460 2.00000 7 -27.5394 2.00000 8 -27.5393 2.00000 9 -23.5482 2.00000 10 -23.5388 2.00000 11 -23.4768 2.00000 12 -23.4736 2.00000 13 -23.0640 2.00000 14 -23.0586 2.00000 15 -23.0066 2.00000 16 -23.0017 2.00000 17 -20.0101 2.00000 18 -19.9897 2.00000 19 -19.8947 2.00000 20 -19.8653 2.00000 21 -19.8363 2.00000 22 -19.8194 2.00000 23 -19.7571 2.00000 24 -19.7512 2.00000 25 -19.6701 2.00000 26 -19.6506 2.00000 27 -19.6386 2.00000 28 -19.6356 2.00000 29 -19.5845 2.00000 30 -19.5784 2.00000 31 -19.5731 2.00000 32 -19.5644 2.00000 33 -19.5511 2.00000 34 -19.5173 2.00000 35 -19.5055 2.00000 36 -19.5017 2.00000 37 -19.3645 2.00000 38 -19.3445 2.00000 39 -19.3016 2.00000 40 -19.2985 2.00000 41 -19.2725 2.00000 42 -19.2664 2.00000 43 -19.2336 2.00000 44 -19.2305 2.00000 45 -19.2230 2.00000 46 -19.2118 2.00000 47 -19.1716 2.00000 48 -19.1575 2.00000 49 -19.1251 2.00000 50 -19.1095 2.00000 51 -18.9183 2.00000 52 -18.8761 2.00000 53 -18.8711 2.00000 54 -18.8640 2.00000 55 -18.8425 2.00000 56 -18.8185 2.00000 57 -18.8141 2.00000 58 -18.8120 2.00000 59 -18.7636 2.00000 60 -18.7468 2.00000 61 -18.7092 2.00000 62 -18.6906 2.00000 63 -13.4520 2.00000 64 -13.4506 2.00000 65 -12.9198 2.00000 66 -12.9134 2.00000 67 -12.8913 2.00000 68 -12.8871 2.00000 69 -12.7689 2.00000 70 -12.7665 2.00000 71 -11.5556 2.00000 72 -11.5555 2.00000 73 -11.5469 2.00000 74 -11.5446 2.00000 75 -11.5132 2.00000 76 -11.5131 2.00000 77 -11.1629 2.00000 78 -11.1549 2.00000 79 -11.1425 2.00000 80 -11.1369 2.00000 81 -11.1262 2.00000 82 -11.1257 2.00000 83 -11.1156 2.00000 84 -11.1090 2.00000 85 -11.0912 2.00000 86 -11.0900 2.00000 87 -11.0685 2.00000 88 -11.0634 2.00000 89 -11.0427 2.00000 90 -11.0394 2.00000 91 -11.0381 2.00000 92 -11.0364 2.00000 93 -11.0278 2.00000 94 -11.0258 2.00000 95 -9.5459 2.00000 96 -9.3689 2.00000 97 -9.3244 2.00000 98 -9.1524 2.00000 99 -9.0152 2.00000 100 -8.7771 2.00000 101 -8.7763 2.00000 102 -8.6430 2.00000 103 -8.1259 2.00000 104 -8.0067 2.00000 105 -7.8124 2.00000 106 -7.7452 2.00000 107 -7.7309 2.00000 108 -7.7253 2.00000 109 -7.6861 2.00000 110 -7.6161 2.00000 111 -7.6140 2.00000 112 -7.5326 2.00000 113 -7.4997 2.00000 114 -7.4801 2.00000 115 -7.4759 2.00000 116 -7.4312 2.00000 117 -7.4191 2.00000 118 -7.3652 2.00000 119 -7.3630 2.00000 120 -7.3124 2.00000 121 -7.2576 2.00000 122 -7.2087 2.00000 123 -7.1550 2.00000 124 -7.1069 2.00000 125 -7.0568 2.00000 126 -6.9928 2.00000 127 -6.9732 2.00000 128 -6.8388 2.00000 129 -6.8263 2.00000 130 -6.7379 2.00000 131 -6.6757 2.00000 132 -6.6742 2.00000 133 -6.6706 2.00000 134 -6.6094 2.00000 135 -6.5737 2.00000 136 -6.5558 2.00000 137 -6.4053 2.00000 138 -6.3712 2.00000 139 -6.2889 2.00000 140 -6.2565 2.00000 141 -6.2330 2.00000 142 -6.1509 2.00000 143 -6.1131 2.00000 144 -6.1033 2.00000 145 -5.9130 2.00000 146 -5.9074 2.00000 147 -5.7253 2.00000 148 -5.6822 2.00000 149 -5.3939 2.00000 150 -5.3554 2.00000 151 -5.2087 2.00000 152 -5.1857 2.00000 153 -4.9765 2.00000 154 -4.8916 2.00000 155 -4.8895 2.00000 156 -4.7813 2.00000 157 -4.7598 2.00000 158 -4.7037 2.00000 159 -4.6866 2.00000 160 -4.5818 2.00000 161 -4.5661 2.00000 162 -4.5497 2.00000 163 -4.4688 2.00000 164 -4.4645 2.00000 165 -4.3490 2.00000 166 -4.3244 2.00000 167 -4.1619 2.00000 168 -4.1478 2.00000 169 -3.8772 2.00000 170 -3.7779 2.00000 171 -3.7710 2.00000 172 -3.7655 2.00000 173 -3.6935 2.00000 174 -3.6538 2.00000 175 -3.5853 2.00000 176 -3.5182 2.00000 177 -3.4988 2.00000 178 -3.4647 2.00000 179 -3.4464 2.00000 180 -3.3861 2.00000 181 -3.3131 2.00000 182 -3.2649 2.00000 183 -3.2584 2.00000 184 -3.2389 2.00000 185 -3.2334 2.00000 186 -3.2138 2.00000 187 -3.1778 2.00000 188 -3.1705 2.00000 189 -3.1140 2.00000 190 -3.1086 2.00000 191 -3.1010 2.00000 192 -3.0087 2.00000 193 -2.9832 2.00000 194 -2.9807 2.00000 195 -2.8988 2.00000 196 -2.8619 2.00000 197 -2.8318 2.00000 198 -2.8300 2.00000 199 -2.7964 2.00000 200 -2.7517 2.00000 201 -2.7371 2.00000 202 -2.7312 2.00000 203 -2.5705 2.00000 204 -2.5400 2.00000 205 -2.5369 2.00000 206 -2.4991 2.00000 207 -2.4978 2.00000 208 -2.4945 2.00000 209 -2.3803 2.00000 210 -2.3546 2.00000 211 -2.3296 2.00000 212 -2.3185 2.00000 213 -2.2696 2.00000 214 -2.2618 2.00000 215 -2.2355 2.00000 216 -2.2341 2.00000 217 -2.1595 2.00000 218 -2.1385 2.00000 219 -2.0477 2.00000 220 -2.0260 2.00000 221 -1.9764 2.00000 222 -1.9601 2.00000 223 -1.9015 2.00000 224 -1.7920 2.00000 225 -1.7855 2.00000 226 -1.7704 2.00000 227 -1.7349 2.00000 228 -1.7330 2.00000 229 -1.6112 2.00000 230 -1.6042 2.00000 231 -1.5745 2.00000 232 -1.5559 2.00000 233 -1.5253 2.00000 234 -1.5247 2.00000 235 -1.4018 2.00000 236 -1.3993 2.00000 237 -1.3955 2.00000 238 -1.3070 2.00000 239 -1.3040 2.00000 240 -1.2774 2.00000 241 -1.2625 2.00000 242 -1.2560 2.00000 243 -1.2462 2.00000 244 -1.2334 2.00000 245 -1.1941 2.00000 246 -1.1572 2.00000 247 -1.1405 2.00000 248 -1.1293 2.00000 249 -1.1067 2.00000 250 -1.0999 2.00000 251 -1.0942 2.00000 252 -1.0349 2.00000 253 -1.0186 2.00000 254 -0.9996 2.00000 255 -0.9699 2.00000 256 -0.9597 2.00000 257 -0.9575 2.00000 258 -0.9165 2.00000 259 -0.8914 2.00000 260 -0.8877 2.00000 261 -0.8834 2.00000 262 -0.8761 2.00000 263 -0.8461 2.00000 264 -0.8456 2.00000 265 -0.8444 2.00000 266 -0.8108 2.00000 267 -0.7818 2.00000 268 -0.7396 2.00000 269 -0.7010 2.00000 270 -0.6878 2.00000 271 -0.6822 2.00000 272 -0.6584 2.00000 273 -0.6501 2.00000 274 -0.6323 2.00000 275 -0.5699 2.00000 276 -0.5533 2.00000 277 -0.5078 2.00000 278 -0.5016 2.00000 279 -0.3848 2.00000 280 -0.3571 2.00000 281 4.6495 0.00000 282 5.7925 0.00000 283 5.9721 0.00000 284 6.2922 0.00000 285 6.3811 0.00000 286 6.5724 0.00000 287 6.5995 0.00000 288 6.7038 0.00000 289 6.8789 0.00000 290 6.9232 0.00000 291 7.1221 0.00000 292 7.1468 0.00000 293 7.1496 0.00000 294 7.2211 0.00000 295 7.3017 0.00000 296 7.3336 0.00000 297 7.3433 0.00000 298 7.3608 0.00000 299 7.6447 0.00000 300 7.6885 0.00000 301 7.7046 0.00000 302 7.7121 0.00000 303 7.7391 0.00000 304 7.7561 0.00000 305 7.8019 0.00000 306 7.8365 0.00000 307 7.8701 0.00000 308 7.8703 0.00000 309 7.8938 0.00000 310 7.9564 0.00000 311 7.9608 0.00000 312 8.0064 0.00000 313 8.0122 0.00000 314 8.0455 0.00000 315 8.0850 0.00000 316 8.1250 0.00000 317 8.1280 0.00000 318 8.1435 0.00000 319 8.1945 0.00000 320 8.2322 0.00000 321 8.2690 0.00000 322 8.2733 0.00000 323 8.3214 0.00000 324 8.4153 0.00000 325 8.4265 0.00000 326 8.4271 0.00000 327 8.4340 0.00000 328 8.4575 0.00000 329 8.5138 0.00000 330 8.5772 0.00000 331 8.6446 0.00000 332 8.6584 0.00000 333 8.6744 0.00000 334 8.6858 0.00000 335 8.7342 0.00000 336 8.7865 0.00000 337 8.8017 0.00000 338 8.8168 0.00000 339 8.9075 0.00000 340 8.9221 0.00000 341 8.9258 0.00000 342 8.9390 0.00000 343 8.9705 0.00000 344 8.9776 0.00000 345 9.0341 0.00000 346 9.0929 0.00000 347 9.1170 0.00000 348 9.1613 0.00000 349 9.1626 0.00000 350 9.1789 0.00000 351 9.2208 0.00000 352 9.2636 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0421 2.00000 2 -28.0421 2.00000 3 -27.6138 2.00000 4 -27.6138 2.00000 5 -27.5460 2.00000 6 -27.5460 2.00000 7 -27.5394 2.00000 8 -27.5394 2.00000 9 -23.5474 2.00000 10 -23.5396 2.00000 11 -23.4776 2.00000 12 -23.4728 2.00000 13 -23.0645 2.00000 14 -23.0580 2.00000 15 -23.0059 2.00000 16 -23.0023 2.00000 17 -20.0094 2.00000 18 -19.9907 2.00000 19 -19.8930 2.00000 20 -19.8681 2.00000 21 -19.8353 2.00000 22 -19.8182 2.00000 23 -19.7547 2.00000 24 -19.7545 2.00000 25 -19.6701 2.00000 26 -19.6462 2.00000 27 -19.6421 2.00000 28 -19.6362 2.00000 29 -19.5856 2.00000 30 -19.5798 2.00000 31 -19.5763 2.00000 32 -19.5656 2.00000 33 -19.5453 2.00000 34 -19.5139 2.00000 35 -19.5105 2.00000 36 -19.4996 2.00000 37 -19.3626 2.00000 38 -19.3460 2.00000 39 -19.3036 2.00000 40 -19.2966 2.00000 41 -19.2725 2.00000 42 -19.2674 2.00000 43 -19.2347 2.00000 44 -19.2292 2.00000 45 -19.2229 2.00000 46 -19.2134 2.00000 47 -19.1644 2.00000 48 -19.1618 2.00000 49 -19.1208 2.00000 50 -19.1144 2.00000 51 -18.9182 2.00000 52 -18.8767 2.00000 53 -18.8710 2.00000 54 -18.8643 2.00000 55 -18.8429 2.00000 56 -18.8177 2.00000 57 -18.8132 2.00000 58 -18.8124 2.00000 59 -18.7634 2.00000 60 -18.7470 2.00000 61 -18.7095 2.00000 62 -18.6906 2.00000 63 -13.4514 2.00000 64 -13.4512 2.00000 65 -12.9173 2.00000 66 -12.9162 2.00000 67 -12.8894 2.00000 68 -12.8887 2.00000 69 -12.7678 2.00000 70 -12.7673 2.00000 71 -11.5559 2.00000 72 -11.5554 2.00000 73 -11.5462 2.00000 74 -11.5453 2.00000 75 -11.5132 2.00000 76 -11.5130 2.00000 77 -11.1599 2.00000 78 -11.1597 2.00000 79 -11.1405 2.00000 80 -11.1402 2.00000 81 -11.1222 2.00000 82 -11.1216 2.00000 83 -11.1162 2.00000 84 -11.1151 2.00000 85 -11.0898 2.00000 86 -11.0898 2.00000 87 -11.0659 2.00000 88 -11.0659 2.00000 89 -11.0416 2.00000 90 -11.0412 2.00000 91 -11.0376 2.00000 92 -11.0374 2.00000 93 -11.0266 2.00000 94 -11.0266 2.00000 95 -9.5390 2.00000 96 -9.3814 2.00000 97 -9.3154 2.00000 98 -9.1725 2.00000 99 -8.9726 2.00000 100 -8.8263 2.00000 101 -8.7588 2.00000 102 -8.6389 2.00000 103 -8.1077 2.00000 104 -8.0319 2.00000 105 -7.8173 2.00000 106 -7.7444 2.00000 107 -7.7362 2.00000 108 -7.6961 2.00000 109 -7.6950 2.00000 110 -7.6166 2.00000 111 -7.5813 2.00000 112 -7.5776 2.00000 113 -7.5099 2.00000 114 -7.4669 2.00000 115 -7.4538 2.00000 116 -7.4253 2.00000 117 -7.4007 2.00000 118 -7.3790 2.00000 119 -7.3452 2.00000 120 -7.3422 2.00000 121 -7.2485 2.00000 122 -7.1844 2.00000 123 -7.1708 2.00000 124 -7.1271 2.00000 125 -7.0449 2.00000 126 -6.9934 2.00000 127 -6.9750 2.00000 128 -6.9501 2.00000 129 -6.7747 2.00000 130 -6.7234 2.00000 131 -6.6768 2.00000 132 -6.6706 2.00000 133 -6.6427 2.00000 134 -6.5927 2.00000 135 -6.5757 2.00000 136 -6.5520 2.00000 137 -6.4325 2.00000 138 -6.3608 2.00000 139 -6.2965 2.00000 140 -6.2487 2.00000 141 -6.2441 2.00000 142 -6.1526 2.00000 143 -6.1078 2.00000 144 -6.1054 2.00000 145 -5.9216 2.00000 146 -5.8986 2.00000 147 -5.7163 2.00000 148 -5.6905 2.00000 149 -5.3825 2.00000 150 -5.3626 2.00000 151 -5.2318 2.00000 152 -5.1829 2.00000 153 -4.9466 2.00000 154 -4.9297 2.00000 155 -4.8192 2.00000 156 -4.8040 2.00000 157 -4.7418 2.00000 158 -4.7139 2.00000 159 -4.6537 2.00000 160 -4.6230 2.00000 161 -4.5865 2.00000 162 -4.5457 2.00000 163 -4.4613 2.00000 164 -4.4568 2.00000 165 -4.3518 2.00000 166 -4.3442 2.00000 167 -4.1694 2.00000 168 -4.1431 2.00000 169 -3.8893 2.00000 170 -3.7909 2.00000 171 -3.7638 2.00000 172 -3.7492 2.00000 173 -3.6840 2.00000 174 -3.6649 2.00000 175 -3.5950 2.00000 176 -3.5464 2.00000 177 -3.4742 2.00000 178 -3.4727 2.00000 179 -3.4466 2.00000 180 -3.4015 2.00000 181 -3.3095 2.00000 182 -3.2599 2.00000 183 -3.2489 2.00000 184 -3.2366 2.00000 185 -3.2031 2.00000 186 -3.1890 2.00000 187 -3.1742 2.00000 188 -3.1654 2.00000 189 -3.1468 2.00000 190 -3.1111 2.00000 191 -3.0851 2.00000 192 -3.0137 2.00000 193 -2.9978 2.00000 194 -2.9655 2.00000 195 -2.9310 2.00000 196 -2.8685 2.00000 197 -2.8588 2.00000 198 -2.8023 2.00000 199 -2.7728 2.00000 200 -2.7468 2.00000 201 -2.7452 2.00000 202 -2.7149 2.00000 203 -2.5487 2.00000 204 -2.5398 2.00000 205 -2.5251 2.00000 206 -2.5243 2.00000 207 -2.4982 2.00000 208 -2.4979 2.00000 209 -2.3926 2.00000 210 -2.3498 2.00000 211 -2.3198 2.00000 212 -2.3182 2.00000 213 -2.2785 2.00000 214 -2.2606 2.00000 215 -2.2302 2.00000 216 -2.2266 2.00000 217 -2.1515 2.00000 218 -2.1375 2.00000 219 -2.0941 2.00000 220 -2.0202 2.00000 221 -1.9757 2.00000 222 -1.9645 2.00000 223 -1.8756 2.00000 224 -1.8031 2.00000 225 -1.7960 2.00000 226 -1.7517 2.00000 227 -1.7500 2.00000 228 -1.7351 2.00000 229 -1.6115 2.00000 230 -1.6084 2.00000 231 -1.5589 2.00000 232 -1.5524 2.00000 233 -1.5391 2.00000 234 -1.4908 2.00000 235 -1.4333 2.00000 236 -1.3938 2.00000 237 -1.3787 2.00000 238 -1.3227 2.00000 239 -1.3105 2.00000 240 -1.2714 2.00000 241 -1.2664 2.00000 242 -1.2524 2.00000 243 -1.2300 2.00000 244 -1.2265 2.00000 245 -1.1992 2.00000 246 -1.1687 2.00000 247 -1.1470 2.00000 248 -1.1268 2.00000 249 -1.1086 2.00000 250 -1.0856 2.00000 251 -1.0709 2.00000 252 -1.0591 2.00000 253 -1.0444 2.00000 254 -0.9948 2.00000 255 -0.9856 2.00000 256 -0.9528 2.00000 257 -0.9465 2.00000 258 -0.9315 2.00000 259 -0.9231 2.00000 260 -0.8927 2.00000 261 -0.8920 2.00000 262 -0.8571 2.00000 263 -0.8272 2.00000 264 -0.8179 2.00000 265 -0.8106 2.00000 266 -0.8058 2.00000 267 -0.7947 2.00000 268 -0.7409 2.00000 269 -0.7024 2.00000 270 -0.6985 2.00000 271 -0.6764 2.00000 272 -0.6650 2.00000 273 -0.6489 2.00000 274 -0.6477 2.00000 275 -0.5727 2.00000 276 -0.5604 2.00000 277 -0.5448 2.00000 278 -0.4354 2.00000 279 -0.3961 2.00000 280 -0.3762 2.00000 281 5.0108 0.00000 282 5.1603 0.00000 283 6.1070 0.00000 284 6.1535 0.00000 285 6.4303 0.00000 286 6.5731 0.00000 287 6.6027 0.00000 288 6.7869 0.00000 289 6.9556 0.00000 290 7.1021 0.00000 291 7.1063 0.00000 292 7.1688 0.00000 293 7.2503 0.00000 294 7.2555 0.00000 295 7.3095 0.00000 296 7.3849 0.00000 297 7.4028 0.00000 298 7.4807 0.00000 299 7.5438 0.00000 300 7.5685 0.00000 301 7.6142 0.00000 302 7.6738 0.00000 303 7.7059 0.00000 304 7.7425 0.00000 305 7.7762 0.00000 306 7.7955 0.00000 307 7.8798 0.00000 308 7.8952 0.00000 309 7.8952 0.00000 310 7.9075 0.00000 311 7.9642 0.00000 312 7.9766 0.00000 313 8.0192 0.00000 314 8.0232 0.00000 315 8.0665 0.00000 316 8.0857 0.00000 317 8.1519 0.00000 318 8.1738 0.00000 319 8.2082 0.00000 320 8.2454 0.00000 321 8.2670 0.00000 322 8.2805 0.00000 323 8.3307 0.00000 324 8.3807 0.00000 325 8.4003 0.00000 326 8.4285 0.00000 327 8.4380 0.00000 328 8.4498 0.00000 329 8.5129 0.00000 330 8.5429 0.00000 331 8.5840 0.00000 332 8.6053 0.00000 333 8.6469 0.00000 334 8.7249 0.00000 335 8.7302 0.00000 336 8.8160 0.00000 337 8.8267 0.00000 338 8.8429 0.00000 339 8.8911 0.00000 340 8.9187 0.00000 341 8.9408 0.00000 342 8.9529 0.00000 343 8.9694 0.00000 344 8.9916 0.00000 345 9.0238 0.00000 346 9.0482 0.00000 347 9.1288 0.00000 348 9.1471 0.00000 349 9.1986 0.00000 350 9.1997 0.00000 351 9.2293 0.00000 352 9.2788 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0421 2.00000 2 -28.0421 2.00000 3 -27.6139 2.00000 4 -27.6138 2.00000 5 -27.5461 2.00000 6 -27.5460 2.00000 7 -27.5394 2.00000 8 -27.5393 2.00000 9 -23.5467 2.00000 10 -23.5404 2.00000 11 -23.4784 2.00000 12 -23.4720 2.00000 13 -23.0651 2.00000 14 -23.0575 2.00000 15 -23.0054 2.00000 16 -23.0030 2.00000 17 -20.0109 2.00000 18 -19.9891 2.00000 19 -19.8939 2.00000 20 -19.8661 2.00000 21 -19.8346 2.00000 22 -19.8193 2.00000 23 -19.7559 2.00000 24 -19.7539 2.00000 25 -19.6704 2.00000 26 -19.6434 2.00000 27 -19.6431 2.00000 28 -19.6390 2.00000 29 -19.5847 2.00000 30 -19.5823 2.00000 31 -19.5780 2.00000 32 -19.5669 2.00000 33 -19.5394 2.00000 34 -19.5161 2.00000 35 -19.5115 2.00000 36 -19.4977 2.00000 37 -19.3588 2.00000 38 -19.3481 2.00000 39 -19.3097 2.00000 40 -19.2916 2.00000 41 -19.2734 2.00000 42 -19.2682 2.00000 43 -19.2340 2.00000 44 -19.2318 2.00000 45 -19.2189 2.00000 46 -19.2164 2.00000 47 -19.1652 2.00000 48 -19.1570 2.00000 49 -19.1204 2.00000 50 -19.1174 2.00000 51 -18.9180 2.00000 52 -18.8773 2.00000 53 -18.8702 2.00000 54 -18.8653 2.00000 55 -18.8433 2.00000 56 -18.8169 2.00000 57 -18.8132 2.00000 58 -18.8123 2.00000 59 -18.7632 2.00000 60 -18.7471 2.00000 61 -18.7099 2.00000 62 -18.6905 2.00000 63 -13.4521 2.00000 64 -13.4505 2.00000 65 -12.9201 2.00000 66 -12.9133 2.00000 67 -12.8906 2.00000 68 -12.8872 2.00000 69 -12.7692 2.00000 70 -12.7659 2.00000 71 -11.5564 2.00000 72 -11.5553 2.00000 73 -11.5460 2.00000 74 -11.5455 2.00000 75 -11.5132 2.00000 76 -11.5130 2.00000 77 -11.1626 2.00000 78 -11.1552 2.00000 79 -11.1429 2.00000 80 -11.1363 2.00000 81 -11.1267 2.00000 82 -11.1255 2.00000 83 -11.1151 2.00000 84 -11.1103 2.00000 85 -11.0921 2.00000 86 -11.0896 2.00000 87 -11.0686 2.00000 88 -11.0631 2.00000 89 -11.0433 2.00000 90 -11.0390 2.00000 91 -11.0388 2.00000 92 -11.0359 2.00000 93 -11.0277 2.00000 94 -11.0259 2.00000 95 -9.5438 2.00000 96 -9.3656 2.00000 97 -9.3175 2.00000 98 -9.1658 2.00000 99 -8.9849 2.00000 100 -8.8183 2.00000 101 -8.8146 2.00000 102 -8.5880 2.00000 103 -8.1166 2.00000 104 -8.0144 2.00000 105 -7.8231 2.00000 106 -7.7743 2.00000 107 -7.7280 2.00000 108 -7.6931 2.00000 109 -7.6921 2.00000 110 -7.6332 2.00000 111 -7.6171 2.00000 112 -7.5099 2.00000 113 -7.4848 2.00000 114 -7.4684 2.00000 115 -7.4667 2.00000 116 -7.4194 2.00000 117 -7.3996 2.00000 118 -7.3783 2.00000 119 -7.3478 2.00000 120 -7.3329 2.00000 121 -7.2480 2.00000 122 -7.2201 2.00000 123 -7.1970 2.00000 124 -7.1222 2.00000 125 -7.0552 2.00000 126 -6.9904 2.00000 127 -6.9429 2.00000 128 -6.9007 2.00000 129 -6.8557 2.00000 130 -6.7429 2.00000 131 -6.6605 2.00000 132 -6.6553 2.00000 133 -6.6378 2.00000 134 -6.5823 2.00000 135 -6.5685 2.00000 136 -6.5506 2.00000 137 -6.4069 2.00000 138 -6.4004 2.00000 139 -6.2936 2.00000 140 -6.2489 2.00000 141 -6.2396 2.00000 142 -6.1495 2.00000 143 -6.1170 2.00000 144 -6.0993 2.00000 145 -5.9319 2.00000 146 -5.8883 2.00000 147 -5.7071 2.00000 148 -5.6972 2.00000 149 -5.4129 2.00000 150 -5.3172 2.00000 151 -5.2535 2.00000 152 -5.1806 2.00000 153 -4.9776 2.00000 154 -4.9043 2.00000 155 -4.8283 2.00000 156 -4.7825 2.00000 157 -4.7246 2.00000 158 -4.6937 2.00000 159 -4.6465 2.00000 160 -4.6276 2.00000 161 -4.6164 2.00000 162 -4.5381 2.00000 163 -4.5308 2.00000 164 -4.3971 2.00000 165 -4.3635 2.00000 166 -4.3519 2.00000 167 -4.1738 2.00000 168 -4.1379 2.00000 169 -3.9044 2.00000 170 -3.7710 2.00000 171 -3.7642 2.00000 172 -3.7555 2.00000 173 -3.6966 2.00000 174 -3.6766 2.00000 175 -3.5540 2.00000 176 -3.5461 2.00000 177 -3.4947 2.00000 178 -3.4660 2.00000 179 -3.4284 2.00000 180 -3.4149 2.00000 181 -3.3186 2.00000 182 -3.2731 2.00000 183 -3.2640 2.00000 184 -3.2310 2.00000 185 -3.2098 2.00000 186 -3.1851 2.00000 187 -3.1730 2.00000 188 -3.1632 2.00000 189 -3.1129 2.00000 190 -3.1125 2.00000 191 -3.0851 2.00000 192 -3.0482 2.00000 193 -3.0042 2.00000 194 -2.9562 2.00000 195 -2.8985 2.00000 196 -2.8620 2.00000 197 -2.8327 2.00000 198 -2.7928 2.00000 199 -2.7902 2.00000 200 -2.7729 2.00000 201 -2.7178 2.00000 202 -2.7163 2.00000 203 -2.5736 2.00000 204 -2.5460 2.00000 205 -2.5301 2.00000 206 -2.5146 2.00000 207 -2.4974 2.00000 208 -2.4756 2.00000 209 -2.4060 2.00000 210 -2.3512 2.00000 211 -2.3390 2.00000 212 -2.2889 2.00000 213 -2.2874 2.00000 214 -2.2559 2.00000 215 -2.2270 2.00000 216 -2.2250 2.00000 217 -2.1722 2.00000 218 -2.1412 2.00000 219 -2.0493 2.00000 220 -2.0141 2.00000 221 -1.9864 2.00000 222 -1.9531 2.00000 223 -1.9024 2.00000 224 -1.8151 2.00000 225 -1.8000 2.00000 226 -1.7807 2.00000 227 -1.7384 2.00000 228 -1.7303 2.00000 229 -1.6141 2.00000 230 -1.5940 2.00000 231 -1.5629 2.00000 232 -1.5450 2.00000 233 -1.5437 2.00000 234 -1.4835 2.00000 235 -1.4192 2.00000 236 -1.4073 2.00000 237 -1.3879 2.00000 238 -1.3175 2.00000 239 -1.3001 2.00000 240 -1.2980 2.00000 241 -1.2824 2.00000 242 -1.2422 2.00000 243 -1.2409 2.00000 244 -1.2289 2.00000 245 -1.1911 2.00000 246 -1.1821 2.00000 247 -1.1397 2.00000 248 -1.1338 2.00000 249 -1.1033 2.00000 250 -1.1006 2.00000 251 -1.0613 2.00000 252 -1.0316 2.00000 253 -1.0190 2.00000 254 -1.0091 2.00000 255 -0.9643 2.00000 256 -0.9476 2.00000 257 -0.9461 2.00000 258 -0.9374 2.00000 259 -0.9347 2.00000 260 -0.9238 2.00000 261 -0.8830 2.00000 262 -0.8520 2.00000 263 -0.8440 2.00000 264 -0.8255 2.00000 265 -0.8235 2.00000 266 -0.7831 2.00000 267 -0.7809 2.00000 268 -0.7368 2.00000 269 -0.6997 2.00000 270 -0.6899 2.00000 271 -0.6736 2.00000 272 -0.6730 2.00000 273 -0.6590 2.00000 274 -0.6449 2.00000 275 -0.5795 2.00000 276 -0.5571 2.00000 277 -0.5401 2.00000 278 -0.4700 2.00000 279 -0.3913 2.00000 280 -0.3532 2.00000 281 5.2035 0.00000 282 5.3764 0.00000 283 5.4280 0.00000 284 5.9730 0.00000 285 6.5082 0.00000 286 6.6514 0.00000 287 6.8561 0.00000 288 6.8999 0.00000 289 7.0004 0.00000 290 7.1460 0.00000 291 7.1517 0.00000 292 7.1523 0.00000 293 7.2013 0.00000 294 7.3337 0.00000 295 7.3366 0.00000 296 7.3909 0.00000 297 7.4121 0.00000 298 7.4621 0.00000 299 7.5111 0.00000 300 7.5299 0.00000 301 7.5575 0.00000 302 7.7061 0.00000 303 7.7246 0.00000 304 7.7507 0.00000 305 7.7657 0.00000 306 7.7909 0.00000 307 7.8336 0.00000 308 7.8662 0.00000 309 7.9072 0.00000 310 7.9209 0.00000 311 7.9369 0.00000 312 7.9748 0.00000 313 8.0241 0.00000 314 8.0380 0.00000 315 8.0894 0.00000 316 8.1211 0.00000 317 8.1272 0.00000 318 8.1401 0.00000 319 8.1516 0.00000 320 8.2233 0.00000 321 8.2295 0.00000 322 8.2351 0.00000 323 8.3693 0.00000 324 8.4254 0.00000 325 8.4333 0.00000 326 8.4398 0.00000 327 8.4557 0.00000 328 8.4611 0.00000 329 8.5374 0.00000 330 8.5718 0.00000 331 8.6006 0.00000 332 8.6415 0.00000 333 8.6614 0.00000 334 8.7573 0.00000 335 8.7755 0.00000 336 8.7922 0.00000 337 8.8000 0.00000 338 8.8145 0.00000 339 8.8286 0.00000 340 8.8297 0.00000 341 8.8683 0.00000 342 8.9008 0.00000 343 8.9082 0.00000 344 9.0208 0.00000 345 9.0461 0.00000 346 9.0541 0.00000 347 9.0568 0.00000 348 9.0851 0.00000 349 9.1206 0.00000 350 9.2145 0.00000 351 9.2202 0.00000 352 9.2612 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0421 2.00000 2 -28.0420 2.00000 3 -27.6139 2.00000 4 -27.6138 2.00000 5 -27.5461 2.00000 6 -27.5460 2.00000 7 -27.5394 2.00000 8 -27.5393 2.00000 9 -23.5480 2.00000 10 -23.5386 2.00000 11 -23.4766 2.00000 12 -23.4735 2.00000 13 -23.0641 2.00000 14 -23.0588 2.00000 15 -23.0066 2.00000 16 -23.0018 2.00000 17 -20.0157 2.00000 18 -19.9958 2.00000 19 -19.8894 2.00000 20 -19.8599 2.00000 21 -19.8324 2.00000 22 -19.8241 2.00000 23 -19.7551 2.00000 24 -19.7486 2.00000 25 -19.6650 2.00000 26 -19.6475 2.00000 27 -19.6420 2.00000 28 -19.6380 2.00000 29 -19.5871 2.00000 30 -19.5779 2.00000 31 -19.5778 2.00000 32 -19.5614 2.00000 33 -19.5609 2.00000 34 -19.5157 2.00000 35 -19.5075 2.00000 36 -19.4871 2.00000 37 -19.3626 2.00000 38 -19.3437 2.00000 39 -19.3014 2.00000 40 -19.2986 2.00000 41 -19.2726 2.00000 42 -19.2664 2.00000 43 -19.2326 2.00000 44 -19.2318 2.00000 45 -19.2265 2.00000 46 -19.1989 2.00000 47 -19.1659 2.00000 48 -19.1580 2.00000 49 -19.1343 2.00000 50 -19.1148 2.00000 51 -18.9182 2.00000 52 -18.8771 2.00000 53 -18.8730 2.00000 54 -18.8663 2.00000 55 -18.8426 2.00000 56 -18.8183 2.00000 57 -18.8146 2.00000 58 -18.8144 2.00000 59 -18.7630 2.00000 60 -18.7461 2.00000 61 -18.7090 2.00000 62 -18.6904 2.00000 63 -13.4547 2.00000 64 -13.4543 2.00000 65 -12.9206 2.00000 66 -12.9147 2.00000 67 -12.8820 2.00000 68 -12.8810 2.00000 69 -12.7694 2.00000 70 -12.7652 2.00000 71 -11.5567 2.00000 72 -11.5561 2.00000 73 -11.5469 2.00000 74 -11.5452 2.00000 75 -11.5153 2.00000 76 -11.5147 2.00000 77 -11.1639 2.00000 78 -11.1559 2.00000 79 -11.1429 2.00000 80 -11.1372 2.00000 81 -11.1260 2.00000 82 -11.1256 2.00000 83 -11.1163 2.00000 84 -11.1102 2.00000 85 -11.0913 2.00000 86 -11.0899 2.00000 87 -11.0686 2.00000 88 -11.0635 2.00000 89 -11.0416 2.00000 90 -11.0397 2.00000 91 -11.0396 2.00000 92 -11.0366 2.00000 93 -11.0280 2.00000 94 -11.0259 2.00000 95 -9.5148 2.00000 96 -9.3271 2.00000 97 -9.2910 2.00000 98 -9.1128 2.00000 99 -9.0404 2.00000 100 -8.8396 2.00000 101 -8.8395 2.00000 102 -8.6888 2.00000 103 -8.0883 2.00000 104 -8.0252 2.00000 105 -7.8684 2.00000 106 -7.7426 2.00000 107 -7.7344 2.00000 108 -7.7245 2.00000 109 -7.6974 2.00000 110 -7.6450 2.00000 111 -7.6042 2.00000 112 -7.5362 2.00000 113 -7.5037 2.00000 114 -7.4696 2.00000 115 -7.4598 2.00000 116 -7.4390 2.00000 117 -7.3952 2.00000 118 -7.3469 2.00000 119 -7.3424 2.00000 120 -7.3124 2.00000 121 -7.2838 2.00000 122 -7.2278 2.00000 123 -7.1335 2.00000 124 -7.1063 2.00000 125 -7.0397 2.00000 126 -6.9442 2.00000 127 -6.9424 2.00000 128 -6.9376 2.00000 129 -6.7565 2.00000 130 -6.7525 2.00000 131 -6.6677 2.00000 132 -6.6443 2.00000 133 -6.6369 2.00000 134 -6.6260 2.00000 135 -6.5801 2.00000 136 -6.5208 2.00000 137 -6.4364 2.00000 138 -6.3413 2.00000 139 -6.2819 2.00000 140 -6.2706 2.00000 141 -6.2489 2.00000 142 -6.1680 2.00000 143 -6.1428 2.00000 144 -6.1023 2.00000 145 -5.9203 2.00000 146 -5.9025 2.00000 147 -5.7280 2.00000 148 -5.6764 2.00000 149 -5.3965 2.00000 150 -5.3298 2.00000 151 -5.1852 2.00000 152 -5.1661 2.00000 153 -5.0095 2.00000 154 -4.9095 2.00000 155 -4.8744 2.00000 156 -4.7793 2.00000 157 -4.7604 2.00000 158 -4.6962 2.00000 159 -4.6760 2.00000 160 -4.5962 2.00000 161 -4.5853 2.00000 162 -4.5827 2.00000 163 -4.4908 2.00000 164 -4.3935 2.00000 165 -4.3288 2.00000 166 -4.2873 2.00000 167 -4.2458 2.00000 168 -4.2163 2.00000 169 -3.8586 2.00000 170 -3.8539 2.00000 171 -3.8142 2.00000 172 -3.7353 2.00000 173 -3.6503 2.00000 174 -3.6320 2.00000 175 -3.5728 2.00000 176 -3.5144 2.00000 177 -3.3998 2.00000 178 -3.3691 2.00000 179 -3.3625 2.00000 180 -3.3141 2.00000 181 -3.2815 2.00000 182 -3.2778 2.00000 183 -3.2354 2.00000 184 -3.2269 2.00000 185 -3.2130 2.00000 186 -3.1873 2.00000 187 -3.1690 2.00000 188 -3.1594 2.00000 189 -3.1583 2.00000 190 -3.1529 2.00000 191 -3.0741 2.00000 192 -3.0717 2.00000 193 -3.0293 2.00000 194 -3.0055 2.00000 195 -2.9142 2.00000 196 -2.9047 2.00000 197 -2.8749 2.00000 198 -2.8566 2.00000 199 -2.8252 2.00000 200 -2.7763 2.00000 201 -2.7480 2.00000 202 -2.6851 2.00000 203 -2.5996 2.00000 204 -2.5854 2.00000 205 -2.5835 2.00000 206 -2.5827 2.00000 207 -2.5067 2.00000 208 -2.4993 2.00000 209 -2.3721 2.00000 210 -2.3592 2.00000 211 -2.3322 2.00000 212 -2.3181 2.00000 213 -2.2552 2.00000 214 -2.2488 2.00000 215 -2.2263 2.00000 216 -2.2006 2.00000 217 -2.1756 2.00000 218 -2.0853 2.00000 219 -1.9958 2.00000 220 -1.9829 2.00000 221 -1.9311 2.00000 222 -1.9264 2.00000 223 -1.8792 2.00000 224 -1.8008 2.00000 225 -1.7722 2.00000 226 -1.7700 2.00000 227 -1.7664 2.00000 228 -1.7643 2.00000 229 -1.5836 2.00000 230 -1.5774 2.00000 231 -1.5632 2.00000 232 -1.5585 2.00000 233 -1.5385 2.00000 234 -1.5061 2.00000 235 -1.4349 2.00000 236 -1.4075 2.00000 237 -1.3930 2.00000 238 -1.3415 2.00000 239 -1.3126 2.00000 240 -1.2756 2.00000 241 -1.2514 2.00000 242 -1.2461 2.00000 243 -1.2404 2.00000 244 -1.2389 2.00000 245 -1.1972 2.00000 246 -1.1794 2.00000 247 -1.1296 2.00000 248 -1.1149 2.00000 249 -1.1079 2.00000 250 -1.0929 2.00000 251 -1.0464 2.00000 252 -1.0389 2.00000 253 -1.0342 2.00000 254 -0.9838 2.00000 255 -0.9691 2.00000 256 -0.9626 2.00000 257 -0.9622 2.00000 258 -0.9573 2.00000 259 -0.9136 2.00000 260 -0.9098 2.00000 261 -0.8895 2.00000 262 -0.8818 2.00000 263 -0.8614 2.00000 264 -0.8564 2.00000 265 -0.8406 2.00000 266 -0.8167 2.00000 267 -0.7872 2.00000 268 -0.7507 2.00000 269 -0.7378 2.00000 270 -0.7185 2.00000 271 -0.7078 2.00000 272 -0.6618 2.00000 273 -0.6454 2.00000 274 -0.6310 2.00000 275 -0.5707 2.00000 276 -0.5531 2.00000 277 -0.5188 2.00000 278 -0.4951 2.00000 279 -0.3880 2.00000 280 -0.3511 2.00000 281 5.2095 0.00000 282 5.4628 0.00000 283 6.2199 0.00000 284 6.2249 0.00000 285 6.3569 0.00000 286 6.3811 0.00000 287 6.5709 0.00000 288 6.7274 0.00000 289 6.7994 0.00000 290 6.8689 0.00000 291 7.0359 0.00000 292 7.0806 0.00000 293 7.1224 0.00000 294 7.1395 0.00000 295 7.2204 0.00000 296 7.2723 0.00000 297 7.3452 0.00000 298 7.3769 0.00000 299 7.4365 0.00000 300 7.5999 0.00000 301 7.6050 0.00000 302 7.6142 0.00000 303 7.7411 0.00000 304 7.7424 0.00000 305 7.7842 0.00000 306 7.8503 0.00000 307 7.8635 0.00000 308 7.9527 0.00000 309 7.9678 0.00000 310 8.0126 0.00000 311 8.0253 0.00000 312 8.0323 0.00000 313 8.0713 0.00000 314 8.0773 0.00000 315 8.1124 0.00000 316 8.1124 0.00000 317 8.2072 0.00000 318 8.2345 0.00000 319 8.2379 0.00000 320 8.2747 0.00000 321 8.3168 0.00000 322 8.3323 0.00000 323 8.3503 0.00000 324 8.3740 0.00000 325 8.4987 0.00000 326 8.5133 0.00000 327 8.5200 0.00000 328 8.5258 0.00000 329 8.5360 0.00000 330 8.5539 0.00000 331 8.6332 0.00000 332 8.7314 0.00000 333 8.7426 0.00000 334 8.7604 0.00000 335 8.7605 0.00000 336 8.7848 0.00000 337 8.7899 0.00000 338 8.8640 0.00000 339 8.8980 0.00000 340 8.9053 0.00000 341 8.9336 0.00000 342 8.9340 0.00000 343 8.9944 0.00000 344 9.0065 0.00000 345 9.0319 0.00000 346 9.0956 0.00000 347 9.1106 0.00000 348 9.1305 0.00000 349 9.1435 0.00000 350 9.1563 0.00000 351 9.2326 0.00000 352 9.2367 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0421 2.00000 2 -28.0421 2.00000 3 -27.6138 2.00000 4 -27.6138 2.00000 5 -27.5460 2.00000 6 -27.5460 2.00000 7 -27.5394 2.00000 8 -27.5394 2.00000 9 -23.5473 2.00000 10 -23.5394 2.00000 11 -23.4775 2.00000 12 -23.4726 2.00000 13 -23.0647 2.00000 14 -23.0583 2.00000 15 -23.0061 2.00000 16 -23.0024 2.00000 17 -20.0152 2.00000 18 -19.9967 2.00000 19 -19.8884 2.00000 20 -19.8626 2.00000 21 -19.8315 2.00000 22 -19.8225 2.00000 23 -19.7527 2.00000 24 -19.7525 2.00000 25 -19.6626 2.00000 26 -19.6491 2.00000 27 -19.6414 2.00000 28 -19.6392 2.00000 29 -19.5906 2.00000 30 -19.5799 2.00000 31 -19.5781 2.00000 32 -19.5621 2.00000 33 -19.5560 2.00000 34 -19.5129 2.00000 35 -19.5117 2.00000 36 -19.4859 2.00000 37 -19.3600 2.00000 38 -19.3459 2.00000 39 -19.3036 2.00000 40 -19.2965 2.00000 41 -19.2728 2.00000 42 -19.2672 2.00000 43 -19.2331 2.00000 44 -19.2311 2.00000 45 -19.2251 2.00000 46 -19.2034 2.00000 47 -19.1611 2.00000 48 -19.1592 2.00000 49 -19.1296 2.00000 50 -19.1196 2.00000 51 -18.9190 2.00000 52 -18.8769 2.00000 53 -18.8730 2.00000 54 -18.8666 2.00000 55 -18.8430 2.00000 56 -18.8177 2.00000 57 -18.8147 2.00000 58 -18.8140 2.00000 59 -18.7630 2.00000 60 -18.7464 2.00000 61 -18.7093 2.00000 62 -18.6904 2.00000 63 -13.4548 2.00000 64 -13.4542 2.00000 65 -12.9178 2.00000 66 -12.9177 2.00000 67 -12.8818 2.00000 68 -12.8810 2.00000 69 -12.7673 2.00000 70 -12.7671 2.00000 71 -11.5568 2.00000 72 -11.5563 2.00000 73 -11.5464 2.00000 74 -11.5456 2.00000 75 -11.5151 2.00000 76 -11.5148 2.00000 77 -11.1608 2.00000 78 -11.1607 2.00000 79 -11.1405 2.00000 80 -11.1401 2.00000 81 -11.1227 2.00000 82 -11.1220 2.00000 83 -11.1171 2.00000 84 -11.1160 2.00000 85 -11.0898 2.00000 86 -11.0898 2.00000 87 -11.0662 2.00000 88 -11.0660 2.00000 89 -11.0408 2.00000 90 -11.0405 2.00000 91 -11.0385 2.00000 92 -11.0383 2.00000 93 -11.0269 2.00000 94 -11.0267 2.00000 95 -9.5146 2.00000 96 -9.3269 2.00000 97 -9.2898 2.00000 98 -9.1159 2.00000 99 -9.0315 2.00000 100 -8.8516 2.00000 101 -8.8389 2.00000 102 -8.6850 2.00000 103 -8.0808 2.00000 104 -8.0316 2.00000 105 -7.8651 2.00000 106 -7.7520 2.00000 107 -7.7503 2.00000 108 -7.7082 2.00000 109 -7.6890 2.00000 110 -7.6210 2.00000 111 -7.5955 2.00000 112 -7.5884 2.00000 113 -7.5314 2.00000 114 -7.4619 2.00000 115 -7.4431 2.00000 116 -7.4018 2.00000 117 -7.3847 2.00000 118 -7.3779 2.00000 119 -7.3361 2.00000 120 -7.3117 2.00000 121 -7.2728 2.00000 122 -7.2279 2.00000 123 -7.1431 2.00000 124 -7.0928 2.00000 125 -7.0766 2.00000 126 -6.9359 2.00000 127 -6.9286 2.00000 128 -6.9118 2.00000 129 -6.8000 2.00000 130 -6.7474 2.00000 131 -6.6983 2.00000 132 -6.6743 2.00000 133 -6.6168 2.00000 134 -6.5928 2.00000 135 -6.5688 2.00000 136 -6.5344 2.00000 137 -6.4183 2.00000 138 -6.3123 2.00000 139 -6.3059 2.00000 140 -6.2681 2.00000 141 -6.2539 2.00000 142 -6.1601 2.00000 143 -6.1580 2.00000 144 -6.1014 2.00000 145 -5.9188 2.00000 146 -5.9031 2.00000 147 -5.7125 2.00000 148 -5.6935 2.00000 149 -5.3711 2.00000 150 -5.3385 2.00000 151 -5.1956 2.00000 152 -5.1836 2.00000 153 -4.9703 2.00000 154 -4.9655 2.00000 155 -4.8144 2.00000 156 -4.7885 2.00000 157 -4.7375 2.00000 158 -4.7372 2.00000 159 -4.6548 2.00000 160 -4.6143 2.00000 161 -4.5873 2.00000 162 -4.5791 2.00000 163 -4.4557 2.00000 164 -4.4439 2.00000 165 -4.3278 2.00000 166 -4.2945 2.00000 167 -4.2527 2.00000 168 -4.2088 2.00000 169 -3.8661 2.00000 170 -3.8538 2.00000 171 -3.8146 2.00000 172 -3.7266 2.00000 173 -3.6442 2.00000 174 -3.6395 2.00000 175 -3.5704 2.00000 176 -3.5041 2.00000 177 -3.3903 2.00000 178 -3.3841 2.00000 179 -3.3423 2.00000 180 -3.3223 2.00000 181 -3.3057 2.00000 182 -3.2730 2.00000 183 -3.2550 2.00000 184 -3.2353 2.00000 185 -3.2203 2.00000 186 -3.1784 2.00000 187 -3.1752 2.00000 188 -3.1456 2.00000 189 -3.1328 2.00000 190 -3.1319 2.00000 191 -3.0890 2.00000 192 -3.0549 2.00000 193 -3.0330 2.00000 194 -3.0085 2.00000 195 -2.9144 2.00000 196 -2.8804 2.00000 197 -2.8644 2.00000 198 -2.8588 2.00000 199 -2.7905 2.00000 200 -2.7844 2.00000 201 -2.7502 2.00000 202 -2.7472 2.00000 203 -2.6027 2.00000 204 -2.6025 2.00000 205 -2.5842 2.00000 206 -2.5682 2.00000 207 -2.5065 2.00000 208 -2.4994 2.00000 209 -2.3607 2.00000 210 -2.3310 2.00000 211 -2.3302 2.00000 212 -2.3214 2.00000 213 -2.2696 2.00000 214 -2.2603 2.00000 215 -2.2080 2.00000 216 -2.2050 2.00000 217 -2.1850 2.00000 218 -2.1025 2.00000 219 -1.9957 2.00000 220 -1.9950 2.00000 221 -1.9205 2.00000 222 -1.9170 2.00000 223 -1.8855 2.00000 224 -1.7955 2.00000 225 -1.7857 2.00000 226 -1.7819 2.00000 227 -1.7738 2.00000 228 -1.7586 2.00000 229 -1.5925 2.00000 230 -1.5728 2.00000 231 -1.5646 2.00000 232 -1.5536 2.00000 233 -1.5097 2.00000 234 -1.5017 2.00000 235 -1.4396 2.00000 236 -1.4051 2.00000 237 -1.3983 2.00000 238 -1.3504 2.00000 239 -1.3119 2.00000 240 -1.2673 2.00000 241 -1.2510 2.00000 242 -1.2474 2.00000 243 -1.2429 2.00000 244 -1.2316 2.00000 245 -1.1915 2.00000 246 -1.1779 2.00000 247 -1.1515 2.00000 248 -1.1143 2.00000 249 -1.1140 2.00000 250 -1.0802 2.00000 251 -1.0544 2.00000 252 -1.0490 2.00000 253 -1.0313 2.00000 254 -0.9895 2.00000 255 -0.9658 2.00000 256 -0.9654 2.00000 257 -0.9543 2.00000 258 -0.9446 2.00000 259 -0.9362 2.00000 260 -0.9205 2.00000 261 -0.8800 2.00000 262 -0.8690 2.00000 263 -0.8553 2.00000 264 -0.8484 2.00000 265 -0.8176 2.00000 266 -0.8145 2.00000 267 -0.7906 2.00000 268 -0.7437 2.00000 269 -0.7375 2.00000 270 -0.7166 2.00000 271 -0.7109 2.00000 272 -0.6616 2.00000 273 -0.6547 2.00000 274 -0.6453 2.00000 275 -0.5736 2.00000 276 -0.5602 2.00000 277 -0.5593 2.00000 278 -0.4326 2.00000 279 -0.3921 2.00000 280 -0.3746 2.00000 281 5.3924 0.00000 282 5.6833 0.00000 283 5.7749 0.00000 284 5.8749 0.00000 285 6.4228 0.00000 286 6.4585 0.00000 287 6.5743 0.00000 288 6.7025 0.00000 289 6.7867 0.00000 290 6.8964 0.00000 291 7.1117 0.00000 292 7.1210 0.00000 293 7.1300 0.00000 294 7.2355 0.00000 295 7.2566 0.00000 296 7.3957 0.00000 297 7.3967 0.00000 298 7.4799 0.00000 299 7.4880 0.00000 300 7.5497 0.00000 301 7.5834 0.00000 302 7.6556 0.00000 303 7.6797 0.00000 304 7.7832 0.00000 305 7.8289 0.00000 306 7.8488 0.00000 307 7.8547 0.00000 308 7.8855 0.00000 309 7.9206 0.00000 310 7.9465 0.00000 311 7.9895 0.00000 312 7.9987 0.00000 313 8.0597 0.00000 314 8.1015 0.00000 315 8.1057 0.00000 316 8.1150 0.00000 317 8.1584 0.00000 318 8.1737 0.00000 319 8.2423 0.00000 320 8.2578 0.00000 321 8.3607 0.00000 322 8.3666 0.00000 323 8.3881 0.00000 324 8.3987 0.00000 325 8.4379 0.00000 326 8.4577 0.00000 327 8.5018 0.00000 328 8.5069 0.00000 329 8.5565 0.00000 330 8.5657 0.00000 331 8.6144 0.00000 332 8.6480 0.00000 333 8.6645 0.00000 334 8.7221 0.00000 335 8.7625 0.00000 336 8.7646 0.00000 337 8.8216 0.00000 338 8.8268 0.00000 339 8.8690 0.00000 340 8.9356 0.00000 341 8.9377 0.00000 342 8.9947 0.00000 343 9.0084 0.00000 344 9.0147 0.00000 345 9.0820 0.00000 346 9.0849 0.00000 347 9.1379 0.00000 348 9.1418 0.00000 349 9.1653 0.00000 350 9.1826 0.00000 351 9.2124 0.00000 352 9.2643 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0421 2.00000 2 -28.0421 2.00000 3 -27.6139 2.00000 4 -27.6138 2.00000 5 -27.5461 2.00000 6 -27.5460 2.00000 7 -27.5394 2.00000 8 -27.5393 2.00000 9 -23.5465 2.00000 10 -23.5402 2.00000 11 -23.4784 2.00000 12 -23.4719 2.00000 13 -23.0653 2.00000 14 -23.0577 2.00000 15 -23.0055 2.00000 16 -23.0030 2.00000 17 -20.0168 2.00000 18 -19.9947 2.00000 19 -19.8895 2.00000 20 -19.8601 2.00000 21 -19.8308 2.00000 22 -19.8239 2.00000 23 -19.7540 2.00000 24 -19.7524 2.00000 25 -19.6612 2.00000 26 -19.6513 2.00000 27 -19.6411 2.00000 28 -19.6393 2.00000 29 -19.5894 2.00000 30 -19.5822 2.00000 31 -19.5782 2.00000 32 -19.5618 2.00000 33 -19.5546 2.00000 34 -19.5145 2.00000 35 -19.5118 2.00000 36 -19.4845 2.00000 37 -19.3563 2.00000 38 -19.3478 2.00000 39 -19.3094 2.00000 40 -19.2918 2.00000 41 -19.2732 2.00000 42 -19.2677 2.00000 43 -19.2341 2.00000 44 -19.2319 2.00000 45 -19.2197 2.00000 46 -19.2095 2.00000 47 -19.1631 2.00000 48 -19.1515 2.00000 49 -19.1270 2.00000 50 -19.1249 2.00000 51 -18.9182 2.00000 52 -18.8780 2.00000 53 -18.8729 2.00000 54 -18.8671 2.00000 55 -18.8435 2.00000 56 -18.8170 2.00000 57 -18.8146 2.00000 58 -18.8137 2.00000 59 -18.7626 2.00000 60 -18.7467 2.00000 61 -18.7096 2.00000 62 -18.6904 2.00000 63 -13.4553 2.00000 64 -13.4537 2.00000 65 -12.9200 2.00000 66 -12.9154 2.00000 67 -12.8831 2.00000 68 -12.8796 2.00000 69 -12.7694 2.00000 70 -12.7650 2.00000 71 -11.5570 2.00000 72 -11.5564 2.00000 73 -11.5478 2.00000 74 -11.5443 2.00000 75 -11.5151 2.00000 76 -11.5148 2.00000 77 -11.1637 2.00000 78 -11.1562 2.00000 79 -11.1434 2.00000 80 -11.1368 2.00000 81 -11.1265 2.00000 82 -11.1254 2.00000 83 -11.1157 2.00000 84 -11.1115 2.00000 85 -11.0922 2.00000 86 -11.0895 2.00000 87 -11.0689 2.00000 88 -11.0630 2.00000 89 -11.0420 2.00000 90 -11.0404 2.00000 91 -11.0394 2.00000 92 -11.0362 2.00000 93 -11.0279 2.00000 94 -11.0256 2.00000 95 -9.5139 2.00000 96 -9.3267 2.00000 97 -9.2878 2.00000 98 -9.1196 2.00000 99 -9.0242 2.00000 100 -8.8521 2.00000 101 -8.8493 2.00000 102 -8.6802 2.00000 103 -8.0876 2.00000 104 -8.0188 2.00000 105 -7.8639 2.00000 106 -7.7824 2.00000 107 -7.7397 2.00000 108 -7.7037 2.00000 109 -7.6812 2.00000 110 -7.6364 2.00000 111 -7.6172 2.00000 112 -7.5221 2.00000 113 -7.5219 2.00000 114 -7.4769 2.00000 115 -7.4590 2.00000 116 -7.4268 2.00000 117 -7.3783 2.00000 118 -7.3570 2.00000 119 -7.3298 2.00000 120 -7.3295 2.00000 121 -7.2708 2.00000 122 -7.2100 2.00000 123 -7.1673 2.00000 124 -7.1158 2.00000 125 -7.0365 2.00000 126 -6.9292 2.00000 127 -6.9228 2.00000 128 -6.9194 2.00000 129 -6.8210 2.00000 130 -6.7581 2.00000 131 -6.6680 2.00000 132 -6.6572 2.00000 133 -6.6554 2.00000 134 -6.6371 2.00000 135 -6.5425 2.00000 136 -6.5152 2.00000 137 -6.4090 2.00000 138 -6.3131 2.00000 139 -6.3040 2.00000 140 -6.2670 2.00000 141 -6.2533 2.00000 142 -6.1867 2.00000 143 -6.1380 2.00000 144 -6.1003 2.00000 145 -5.9353 2.00000 146 -5.8812 2.00000 147 -5.7150 2.00000 148 -5.7018 2.00000 149 -5.3835 2.00000 150 -5.2841 2.00000 151 -5.2317 2.00000 152 -5.1796 2.00000 153 -4.9959 2.00000 154 -4.9553 2.00000 155 -4.8509 2.00000 156 -4.7562 2.00000 157 -4.7503 2.00000 158 -4.6750 2.00000 159 -4.6571 2.00000 160 -4.6302 2.00000 161 -4.6007 2.00000 162 -4.5652 2.00000 163 -4.5031 2.00000 164 -4.4258 2.00000 165 -4.3209 2.00000 166 -4.3034 2.00000 167 -4.2498 2.00000 168 -4.2123 2.00000 169 -3.8680 2.00000 170 -3.8488 2.00000 171 -3.8236 2.00000 172 -3.7220 2.00000 173 -3.6508 2.00000 174 -3.6450 2.00000 175 -3.5273 2.00000 176 -3.4972 2.00000 177 -3.4111 2.00000 178 -3.3829 2.00000 179 -3.3460 2.00000 180 -3.3069 2.00000 181 -3.3031 2.00000 182 -3.2826 2.00000 183 -3.2772 2.00000 184 -3.2276 2.00000 185 -3.2048 2.00000 186 -3.1877 2.00000 187 -3.1534 2.00000 188 -3.1337 2.00000 189 -3.1332 2.00000 190 -3.1163 2.00000 191 -3.1018 2.00000 192 -3.0784 2.00000 193 -3.0361 2.00000 194 -3.0229 2.00000 195 -2.9224 2.00000 196 -2.9174 2.00000 197 -2.8534 2.00000 198 -2.8221 2.00000 199 -2.7739 2.00000 200 -2.7644 2.00000 201 -2.7565 2.00000 202 -2.7517 2.00000 203 -2.6151 2.00000 204 -2.6013 2.00000 205 -2.5860 2.00000 206 -2.5606 2.00000 207 -2.4984 2.00000 208 -2.4897 2.00000 209 -2.3995 2.00000 210 -2.3303 2.00000 211 -2.3241 2.00000 212 -2.3041 2.00000 213 -2.2822 2.00000 214 -2.2522 2.00000 215 -2.2248 2.00000 216 -2.1890 2.00000 217 -2.1702 2.00000 218 -2.1183 2.00000 219 -2.0051 2.00000 220 -1.9761 2.00000 221 -1.9377 2.00000 222 -1.9176 2.00000 223 -1.8890 2.00000 224 -1.8203 2.00000 225 -1.7822 2.00000 226 -1.7730 2.00000 227 -1.7722 2.00000 228 -1.7695 2.00000 229 -1.5844 2.00000 230 -1.5651 2.00000 231 -1.5646 2.00000 232 -1.5606 2.00000 233 -1.5009 2.00000 234 -1.4931 2.00000 235 -1.4295 2.00000 236 -1.4039 2.00000 237 -1.4004 2.00000 238 -1.3340 2.00000 239 -1.3031 2.00000 240 -1.2959 2.00000 241 -1.2742 2.00000 242 -1.2686 2.00000 243 -1.2527 2.00000 244 -1.2252 2.00000 245 -1.2007 2.00000 246 -1.1981 2.00000 247 -1.1458 2.00000 248 -1.1294 2.00000 249 -1.1001 2.00000 250 -1.0568 2.00000 251 -1.0554 2.00000 252 -1.0296 2.00000 253 -1.0196 2.00000 254 -0.9686 2.00000 255 -0.9681 2.00000 256 -0.9679 2.00000 257 -0.9400 2.00000 258 -0.9240 2.00000 259 -0.9102 2.00000 260 -0.9063 2.00000 261 -0.9043 2.00000 262 -0.9042 2.00000 263 -0.8932 2.00000 264 -0.8576 2.00000 265 -0.8278 2.00000 266 -0.7914 2.00000 267 -0.7864 2.00000 268 -0.7424 2.00000 269 -0.7224 2.00000 270 -0.7044 2.00000 271 -0.7006 2.00000 272 -0.6885 2.00000 273 -0.6551 2.00000 274 -0.6451 2.00000 275 -0.5836 2.00000 276 -0.5630 2.00000 277 -0.5522 2.00000 278 -0.4684 2.00000 279 -0.3806 2.00000 280 -0.3550 2.00000 281 5.4848 0.00000 282 5.7148 0.00000 283 5.9337 0.00000 284 5.9378 0.00000 285 6.0705 0.00000 286 6.2150 0.00000 287 6.3401 0.00000 288 6.7344 0.00000 289 6.9876 0.00000 290 6.9973 0.00000 291 7.1473 0.00000 292 7.1814 0.00000 293 7.2287 0.00000 294 7.2504 0.00000 295 7.3397 0.00000 296 7.3836 0.00000 297 7.4183 0.00000 298 7.4574 0.00000 299 7.4695 0.00000 300 7.5766 0.00000 301 7.6389 0.00000 302 7.6453 0.00000 303 7.7318 0.00000 304 7.7430 0.00000 305 7.7884 0.00000 306 7.8303 0.00000 307 7.8551 0.00000 308 7.8860 0.00000 309 7.9358 0.00000 310 7.9376 0.00000 311 7.9821 0.00000 312 8.0176 0.00000 313 8.0469 0.00000 314 8.0809 0.00000 315 8.1339 0.00000 316 8.1386 0.00000 317 8.1896 0.00000 318 8.1914 0.00000 319 8.2024 0.00000 320 8.2265 0.00000 321 8.2829 0.00000 322 8.2968 0.00000 323 8.3458 0.00000 324 8.3560 0.00000 325 8.4143 0.00000 326 8.4281 0.00000 327 8.4742 0.00000 328 8.5429 0.00000 329 8.5514 0.00000 330 8.6539 0.00000 331 8.6605 0.00000 332 8.7091 0.00000 333 8.7252 0.00000 334 8.7306 0.00000 335 8.7615 0.00000 336 8.7885 0.00000 337 8.7897 0.00000 338 8.8497 0.00000 339 8.8888 0.00000 340 8.9101 0.00000 341 8.9305 0.00000 342 8.9366 0.00000 343 8.9620 0.00000 344 9.0150 0.00000 345 9.0344 0.00000 346 9.0584 0.00000 347 9.1648 0.00000 348 9.1873 0.00000 349 9.1893 0.00000 350 9.2039 0.00000 351 9.2344 0.00000 352 9.2721 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.139 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.139 -2.153 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.741 -0.000 -0.000 -16.494 -0.000 -0.000 -0.001 -0.001 -0.000 -16.743 0.001 -0.000 -16.496 0.001 -0.001 -0.001 -0.000 0.001 -16.742 -0.000 0.001 -16.496 -0.000 -0.000 -16.494 -0.000 -0.000 -16.245 -0.000 -0.000 -0.001 -0.001 -0.000 -16.496 0.001 -0.000 -16.246 0.001 -0.001 -0.001 -0.000 0.001 -16.496 -0.000 0.001 -16.246 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.024 0.000 0.019 0.024 0.000 0.000 0.000 -0.000 0.000 -0.006 0.221 0.000 0.091 0.020 0.000 -0.079 -0.007 0.000 0.000 0.002 -0.001 -0.000 0.000 0.000 3.359 0.000 0.000 -1.333 0.000 0.000 0.033 0.011 0.000 0.000 0.000 -0.019 0.091 0.000 3.272 -0.004 0.000 -1.272 0.010 0.000 0.000 0.035 -0.015 -0.007 -0.024 0.020 0.000 -0.004 3.278 0.000 0.010 -1.271 0.000 0.000 -0.020 -0.010 -0.007 0.000 0.000 -1.333 0.000 0.000 1.319 0.000 0.000 -0.026 -0.010 0.000 0.000 0.000 0.019 -0.079 0.000 -1.272 0.010 0.000 1.281 -0.017 0.000 0.000 -0.028 0.016 0.007 0.024 -0.007 0.000 0.010 -1.271 0.000 -0.017 1.274 0.000 0.000 0.016 0.010 0.008 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.011 0.000 0.000 -0.010 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.002 0.000 0.035 -0.020 0.000 -0.028 0.016 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.015 -0.010 0.000 0.016 0.010 0.000 0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.007 -0.007 0.000 0.007 0.008 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2990205 Edisp (eV): -12.64112 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1158.10862 1158.10862 1158.10862 Ewald -5304.33732 -8293.17576 -7372.47061 0.00000 0.00000 433.69947 Hartree 5920.47091 3871.96463 4310.55925 -0.00001 0.00008 284.36580 E(xc) -2509.58461 -2514.00350 -2511.40595 0.00014 0.00002 1.24264 Local -8900.48805 -4064.21090 -5244.93996 0.00176 -0.00010 -689.80034 n-local -688.34555 -696.52465 -689.57777 -0.01475 -0.00014 -1.23551 augment 157.19541 169.65679 157.06345 -0.00138 0.00023 -1.10069 Kinetic 10181.64348 10381.78739 10205.44747 0.06237 0.00024 -26.43761 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.74664 -14.65886 -13.47442 0.00000 0.00000 0.28806 ------------------------------------------------------------------------------------- Total 0.91626 -1.05623 -0.68991 0.00000 0.00000 1.02182 in kB 0.98458 -1.13499 -0.74136 0.00000 0.00000 1.09802 external pressure = -0.30 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1490.99 direct lattice vectors reciprocal lattice vectors 19.707336313 0.000000000 -0.120309349 0.050771022 -0.062397624 0.004668070 9.853668157 8.013125601 -0.060154674 0.000000000 0.124795248 0.000000000 -0.868582886 0.000000000 9.446910759 0.000646585 0.000000000 0.105914159 length of vectors 19.707703542 12.700731342 9.486757039 0.080578850 0.124795248 0.105916133 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.700E-05 0.535E+02 0.129E+03 -.434E-12 -.541E+02 0.561E+00 0.000E+00 0.531E+00 -.144E-02 0.195E-06 -.582E-03 0.130E+03 -.700E-05 -.535E+02 -.129E+03 -.176E-12 0.541E+02 -.561E+00 0.000E+00 -.531E+00 0.144E-02 -.195E-06 0.582E-03 -.132E+03 -.559E-05 0.526E+02 0.131E+03 -.191E-11 -.531E+02 0.905E+00 -.424E-21 0.468E+00 0.109E-02 -.890E-07 0.360E-02 0.132E+03 0.559E-05 -.526E+02 -.131E+03 0.205E-11 0.531E+02 -.905E+00 0.424E-21 -.468E+00 -.109E-02 0.890E-07 -.360E-02 -.335E+02 -.766E+02 -.657E+02 0.329E+02 0.759E+02 0.663E+02 0.450E+00 0.632E+00 -.497E+00 -.147E-02 -.871E-03 -.269E-02 0.335E+02 -.766E+02 0.657E+02 -.329E+02 0.759E+02 -.663E+02 -.450E+00 0.632E+00 0.497E+00 0.147E-02 -.871E-03 0.269E-02 0.335E+02 0.766E+02 0.657E+02 -.329E+02 -.759E+02 -.663E+02 -.450E+00 -.632E+00 0.497E+00 0.147E-02 0.871E-03 0.269E-02 -.335E+02 0.766E+02 -.657E+02 0.329E+02 -.759E+02 0.663E+02 0.450E+00 -.632E+00 -.497E+00 -.147E-02 0.871E-03 -.269E-02 -.750E-12 0.118E-13 -.205E-11 -.772E-13 0.548E-13 -.104E-12 0.202E-27 0.000E+00 0.000E+00 -.898E-12 -.100E-11 -.116E-12 -.721E-13 0.198E-12 0.680E-13 0.134E-11 -.157E-11 0.203E-11 -.303E-27 0.000E+00 0.000E+00 0.350E-12 0.238E-12 -.746E-12 -.655E-13 -.393E-13 -.246E-13 0.422E-13 -.129E-12 -.152E-12 -.404E-27 0.000E+00 0.000E+00 -.596E-12 -.543E-12 0.139E-12 -.372E-12 -.394E-12 0.188E-11 -.336E-12 0.331E-13 -.351E-12 -.114E-27 0.000E+00 -.202E-27 0.941E-12 0.114E-11 0.631E-12 -.229E+01 0.271E+01 0.632E+01 0.221E+01 -.263E+01 -.692E+01 0.975E-01 -.788E-01 0.572E+00 -.250E-03 0.388E-03 0.896E-03 0.229E+01 0.271E+01 -.632E+01 -.221E+01 -.263E+01 0.692E+01 -.975E-01 -.788E-01 -.572E+00 0.250E-03 0.388E-03 -.896E-03 0.229E+01 -.271E+01 -.632E+01 -.221E+01 0.263E+01 0.692E+01 -.975E-01 0.788E-01 -.572E+00 0.250E-03 -.388E-03 -.896E-03 -.229E+01 -.271E+01 0.632E+01 0.221E+01 0.263E+01 -.692E+01 0.975E-01 0.788E-01 0.572E+00 -.250E-03 -.388E-03 0.896E-03 -.594E+02 -.154E+00 -.199E+01 0.585E+02 -.130E+01 0.307E+01 0.884E+00 0.151E+01 -.107E+01 -.342E-03 -.232E-02 0.702E-03 0.594E+02 -.154E+00 0.199E+01 -.585E+02 -.130E+01 -.307E+01 -.884E+00 0.151E+01 0.107E+01 0.341E-03 -.232E-02 -.702E-03 0.594E+02 0.154E+00 0.199E+01 -.585E+02 0.130E+01 -.307E+01 -.884E+00 -.151E+01 0.107E+01 0.342E-03 0.232E-02 -.702E-03 -.594E+02 0.154E+00 -.199E+01 0.585E+02 0.130E+01 0.307E+01 0.884E+00 -.151E+01 -.107E+01 -.341E-03 0.232E-02 0.702E-03 0.403E+02 0.411E+01 0.993E+01 -.427E+02 -.352E+01 -.940E+01 0.232E+01 -.596E+00 -.529E+00 0.268E-02 0.112E-02 0.988E-03 -.403E+02 0.411E+01 -.993E+01 0.427E+02 -.352E+01 0.940E+01 -.232E+01 -.596E+00 0.529E+00 -.268E-02 0.112E-02 -.988E-03 -.403E+02 -.411E+01 -.993E+01 0.427E+02 0.352E+01 0.940E+01 -.232E+01 0.596E+00 0.529E+00 -.268E-02 -.112E-02 -.988E-03 0.403E+02 -.411E+01 0.993E+01 -.427E+02 0.352E+01 -.940E+01 0.232E+01 0.596E+00 -.529E+00 0.268E-02 -.112E-02 0.988E-03 0.226E+02 -.505E-05 -.562E+02 -.230E+02 0.755E-11 0.564E+02 0.470E+00 0.000E+00 -.260E+00 -.132E-02 -.187E-06 0.767E-02 -.226E+02 0.505E-05 0.562E+02 0.230E+02 -.698E-11 -.564E+02 -.470E+00 0.000E+00 0.260E+00 0.132E-02 0.187E-06 -.767E-02 0.280E+02 -.523E-05 0.796E+02 -.284E+02 -.445E-11 -.803E+02 0.445E+00 0.000E+00 0.673E+00 -.230E-02 -.126E-06 0.608E-02 -.280E+02 0.523E-05 -.796E+02 0.284E+02 0.338E-11 0.803E+02 -.445E+00 0.000E+00 -.673E+00 0.230E-02 0.126E-06 -.608E-02 0.216E+02 -.811E+02 0.314E+02 -.218E+02 0.813E+02 -.319E+02 0.215E+00 -.154E+00 0.343E+00 -.779E-03 0.711E-03 -.120E-03 -.216E+02 -.811E+02 -.314E+02 0.218E+02 0.813E+02 0.319E+02 -.215E+00 -.154E+00 -.343E+00 0.779E-03 0.711E-03 0.120E-03 -.216E+02 0.811E+02 -.314E+02 0.218E+02 -.813E+02 0.319E+02 -.215E+00 0.154E+00 -.343E+00 0.779E-03 -.711E-03 0.120E-03 0.216E+02 0.811E+02 0.314E+02 -.218E+02 -.813E+02 -.319E+02 0.215E+00 0.154E+00 0.343E+00 -.779E-03 -.711E-03 -.120E-03 0.307E+02 -.210E+03 0.970E+02 -.405E+02 0.245E+03 -.117E+03 0.982E+01 -.351E+02 0.198E+02 -.169E-02 0.142E-02 -.855E-03 -.307E+02 -.210E+03 -.970E+02 0.405E+02 0.245E+03 0.117E+03 -.982E+01 -.351E+02 -.198E+02 0.169E-02 0.142E-02 0.855E-03 -.307E+02 0.210E+03 -.970E+02 0.405E+02 -.245E+03 0.117E+03 -.982E+01 0.351E+02 -.198E+02 0.169E-02 -.142E-02 0.855E-03 0.307E+02 0.210E+03 0.970E+02 -.405E+02 -.245E+03 -.117E+03 0.982E+01 0.351E+02 0.198E+02 -.169E-02 -.142E-02 -.855E-03 0.971E+00 0.222E+03 0.120E+03 -.101E+02 -.258E+03 -.142E+03 0.924E+01 0.353E+02 0.222E+02 -.165E-02 0.113E-02 0.627E-02 -.971E+00 0.222E+03 -.120E+03 0.101E+02 -.258E+03 0.142E+03 -.924E+01 0.353E+02 -.222E+02 0.165E-02 0.113E-02 -.627E-02 -.971E+00 -.222E+03 -.120E+03 0.101E+02 0.258E+03 0.142E+03 -.924E+01 -.353E+02 -.222E+02 0.165E-02 -.113E-02 -.627E-02 0.971E+00 -.222E+03 0.120E+03 -.101E+02 0.258E+03 -.142E+03 0.924E+01 -.353E+02 0.222E+02 -.165E-02 -.113E-02 0.627E-02 0.327E+02 0.527E+00 -.242E+03 -.471E+02 -.117E+01 0.284E+03 0.144E+02 0.612E+00 -.419E+02 0.102E-02 0.777E-03 -.391E-02 -.327E+02 0.527E+00 0.242E+03 0.471E+02 -.117E+01 -.284E+03 -.144E+02 0.612E+00 0.419E+02 -.102E-02 0.777E-03 0.391E-02 -.327E+02 -.527E+00 0.242E+03 0.471E+02 0.117E+01 -.284E+03 -.144E+02 -.612E+00 0.419E+02 -.102E-02 -.777E-03 0.391E-02 0.327E+02 -.527E+00 -.242E+03 -.471E+02 0.117E+01 0.284E+03 0.144E+02 -.612E+00 -.419E+02 0.102E-02 -.777E-03 -.391E-02 -.143E+02 -.203E+03 0.108E+03 0.600E+01 0.237E+03 -.125E+03 0.833E+01 -.340E+02 0.177E+02 -.102E-02 -.481E-04 0.102E-02 0.143E+02 -.203E+03 -.108E+03 -.600E+01 0.237E+03 0.125E+03 -.833E+01 -.340E+02 -.177E+02 0.102E-02 -.482E-04 -.102E-02 0.143E+02 0.203E+03 -.108E+03 -.600E+01 -.237E+03 0.125E+03 -.833E+01 0.340E+02 -.177E+02 0.102E-02 0.481E-04 -.102E-02 -.143E+02 0.203E+03 0.108E+03 0.600E+01 -.237E+03 -.125E+03 0.833E+01 0.340E+02 0.177E+02 -.102E-02 0.482E-04 0.102E-02 0.211E+02 0.197E+03 0.108E+03 -.318E+02 -.231E+03 -.126E+03 0.108E+02 0.335E+02 0.181E+02 -.173E-03 -.193E-02 0.344E-02 -.211E+02 0.197E+03 -.108E+03 0.318E+02 -.231E+03 0.126E+03 -.108E+02 0.335E+02 -.181E+02 0.173E-03 -.193E-02 -.344E-02 -.211E+02 -.197E+03 -.108E+03 0.318E+02 0.231E+03 0.126E+03 -.108E+02 -.335E+02 -.181E+02 0.173E-03 0.193E-02 -.344E-02 0.211E+02 -.197E+03 0.108E+03 -.318E+02 0.231E+03 -.126E+03 0.108E+02 -.335E+02 0.181E+02 -.173E-03 0.193E-02 0.344E-02 0.348E+02 -.274E+00 -.214E+03 -.467E+02 0.157E+01 0.252E+03 0.119E+02 -.127E+01 -.383E+02 0.312E-03 0.357E-02 0.311E-02 -.348E+02 -.274E+00 0.214E+03 0.467E+02 0.157E+01 -.252E+03 -.119E+02 -.127E+01 0.383E+02 -.312E-03 0.357E-02 -.311E-02 -.348E+02 0.274E+00 0.214E+03 0.467E+02 -.157E+01 -.252E+03 -.119E+02 0.127E+01 0.383E+02 -.312E-03 -.357E-02 -.311E-02 0.348E+02 0.274E+00 -.214E+03 -.467E+02 -.157E+01 0.252E+03 0.119E+02 0.127E+01 -.383E+02 0.312E-03 -.357E-02 0.311E-02 -.249E+03 -.488E+02 -.951E+01 0.290E+03 0.554E+02 0.132E+02 -.407E+02 -.663E+01 -.374E+01 -.135E-02 -.145E-02 -.838E-04 0.249E+03 -.488E+02 0.951E+01 -.290E+03 0.554E+02 -.132E+02 0.407E+02 -.663E+01 0.374E+01 0.135E-02 -.145E-02 0.838E-04 0.249E+03 0.488E+02 0.951E+01 -.290E+03 -.554E+02 -.132E+02 0.407E+02 0.663E+01 0.374E+01 0.135E-02 0.145E-02 0.838E-04 -.249E+03 0.488E+02 -.951E+01 0.290E+03 -.554E+02 0.132E+02 -.407E+02 0.663E+01 -.374E+01 -.135E-02 0.145E-02 -.838E-04 -.267E+03 0.181E+02 0.649E+00 0.314E+03 -.189E+02 -.441E-01 -.468E+02 0.839E+00 -.605E+00 0.362E-02 0.172E-02 0.203E-02 0.267E+03 0.181E+02 -.649E+00 -.314E+03 -.189E+02 0.441E-01 0.468E+02 0.839E+00 0.605E+00 -.362E-02 0.172E-02 -.203E-02 0.267E+03 -.181E+02 -.649E+00 -.314E+03 0.189E+02 0.441E-01 0.468E+02 -.839E+00 0.605E+00 -.362E-02 -.172E-02 -.203E-02 -.267E+03 -.181E+02 0.649E+00 0.314E+03 0.189E+02 -.441E-01 -.468E+02 -.839E+00 -.605E+00 0.362E-02 -.172E-02 0.203E-02 -.720E+00 -.889E-05 -.114E+03 -.130E+02 -.905E-11 0.810E+02 0.137E+02 -.271E-19 0.334E+02 -.988E-02 0.101E-06 0.553E-02 0.720E+00 0.889E-05 0.114E+03 0.130E+02 0.709E-11 -.810E+02 -.137E+02 0.271E-19 -.334E+02 0.988E-02 -.101E-06 -.553E-02 0.269E+01 0.397E-05 -.112E+03 -.783E+01 0.809E-11 0.793E+02 0.512E+01 0.271E-19 0.326E+02 0.547E-03 0.761E-07 -.154E-02 -.269E+01 -.397E-05 0.112E+03 0.783E+01 -.836E-11 -.793E+02 -.512E+01 -.271E-19 -.326E+02 -.547E-03 -.761E-07 0.154E-02 0.226E+02 0.546E+02 0.115E+01 -.271E+02 -.226E+02 -.115E+02 0.459E+01 -.320E+02 0.104E+02 0.252E-02 0.965E-03 -.253E-03 -.226E+02 0.546E+02 -.115E+01 0.271E+02 -.226E+02 0.115E+02 -.459E+01 -.320E+02 -.104E+02 -.252E-02 0.965E-03 0.253E-03 -.226E+02 -.546E+02 -.115E+01 0.271E+02 0.226E+02 0.115E+02 -.459E+01 0.320E+02 -.104E+02 -.252E-02 -.965E-03 0.253E-03 0.226E+02 -.546E+02 0.115E+01 -.271E+02 0.226E+02 -.115E+02 0.459E+01 0.320E+02 0.104E+02 0.252E-02 -.965E-03 -.253E-03 0.179E+02 -.104E+03 0.156E+03 -.528E+02 0.975E+02 -.175E+03 0.350E+02 0.654E+01 0.193E+02 -.136E-02 0.182E-02 0.422E-02 -.179E+02 -.104E+03 -.156E+03 0.528E+02 0.975E+02 0.175E+03 -.350E+02 0.654E+01 -.193E+02 0.136E-02 0.182E-02 -.422E-02 -.179E+02 0.104E+03 -.156E+03 0.528E+02 -.975E+02 0.175E+03 -.350E+02 -.654E+01 -.193E+02 0.136E-02 -.182E-02 -.422E-02 0.179E+02 0.104E+03 0.156E+03 -.528E+02 -.975E+02 -.175E+03 0.350E+02 -.654E+01 0.193E+02 -.136E-02 -.182E-02 0.422E-02 0.246E+02 0.132E+03 0.551E+02 -.617E+02 -.123E+03 -.482E+02 0.371E+02 -.843E+01 -.684E+01 0.652E-02 0.108E-01 -.183E-01 -.246E+02 0.132E+03 -.551E+02 0.617E+02 -.123E+03 0.482E+02 -.371E+02 -.843E+01 0.684E+01 -.652E-02 0.108E-01 0.183E-01 -.246E+02 -.132E+03 -.551E+02 0.617E+02 0.123E+03 0.482E+02 -.371E+02 0.843E+01 0.684E+01 -.652E-02 -.108E-01 0.183E-01 0.246E+02 -.132E+03 0.551E+02 -.617E+02 0.123E+03 -.482E+02 0.371E+02 0.843E+01 -.684E+01 0.652E-02 -.108E-01 -.183E-01 -.175E+02 0.356E+02 -.284E+02 0.384E+02 -.136E+02 0.409E+02 -.209E+02 -.220E+02 -.125E+02 0.644E-04 0.181E-02 0.192E-02 0.175E+02 0.356E+02 0.284E+02 -.384E+02 -.136E+02 -.409E+02 0.209E+02 -.220E+02 0.125E+02 -.645E-04 0.181E-02 -.192E-02 0.175E+02 -.356E+02 0.284E+02 -.384E+02 0.136E+02 -.409E+02 0.209E+02 0.220E+02 0.125E+02 -.644E-04 -.181E-02 -.192E-02 -.175E+02 -.356E+02 -.284E+02 0.384E+02 0.136E+02 0.409E+02 -.209E+02 0.220E+02 -.125E+02 0.645E-04 -.181E-02 0.192E-02 0.294E+02 0.180E-05 -.528E+02 -.577E+02 0.143E-11 0.301E+02 0.282E+02 0.000E+00 0.226E+02 0.829E-02 0.393E-07 -.155E-01 -.294E+02 -.180E-05 0.528E+02 0.577E+02 -.117E-11 -.301E+02 -.282E+02 0.000E+00 -.226E+02 -.829E-02 -.393E-07 0.155E-01 -.712E+02 -.811E-05 -.375E+02 0.791E+02 -.511E-12 0.391E+02 -.789E+01 -.424E-21 -.158E+01 0.318E-03 -.203E-07 0.725E-03 0.712E+02 0.811E-05 0.375E+02 -.791E+02 0.918E-13 -.391E+02 0.789E+01 0.424E-21 0.158E+01 -.318E-03 0.203E-07 -.725E-03 0.339E+02 -.578E-06 -.899E+02 -.381E+02 -.119E-11 0.973E+02 0.419E+01 0.000E+00 -.737E+01 -.216E-03 0.312E-07 0.428E-03 -.339E+02 0.578E-06 0.899E+02 0.381E+02 0.124E-11 -.973E+02 -.419E+01 0.000E+00 0.737E+01 0.216E-03 -.312E-07 -.428E-03 -.532E+02 0.477E-05 -.379E+02 0.600E+02 0.804E-12 0.405E+02 -.683E+01 0.000E+00 -.261E+01 0.204E-04 0.221E-07 -.453E-03 0.532E+02 -.477E-05 0.379E+02 -.600E+02 -.818E-12 -.405E+02 0.683E+01 0.000E+00 0.261E+01 -.204E-04 -.221E-07 0.453E-03 0.466E+02 0.826E-06 -.907E+02 -.516E+02 0.852E-12 0.975E+02 0.503E+01 -.529E-22 -.675E+01 0.471E-05 0.126E-08 -.247E-03 -.466E+02 -.826E-06 0.907E+02 0.516E+02 -.785E-12 -.975E+02 -.503E+01 0.529E-22 0.675E+01 -.471E-05 -.126E-08 0.247E-03 -.364E+02 0.273E+02 -.477E+02 0.408E+02 -.292E+02 0.527E+02 -.440E+01 0.190E+01 -.505E+01 -.109E-03 0.177E-03 -.469E-03 0.364E+02 0.273E+02 0.477E+02 -.408E+02 -.292E+02 -.527E+02 0.440E+01 0.190E+01 0.505E+01 0.109E-03 0.177E-03 0.469E-03 0.364E+02 -.273E+02 0.477E+02 -.408E+02 0.292E+02 -.527E+02 0.440E+01 -.190E+01 0.505E+01 0.109E-03 -.177E-03 0.469E-03 -.364E+02 -.273E+02 -.477E+02 0.408E+02 0.292E+02 0.527E+02 -.440E+01 -.190E+01 -.505E+01 -.109E-03 -.177E-03 -.469E-03 0.412E+02 0.659E+02 0.184E+02 -.455E+02 -.721E+02 -.201E+02 0.429E+01 0.613E+01 0.168E+01 -.665E-04 0.168E-03 -.876E-04 -.412E+02 0.659E+02 -.184E+02 0.455E+02 -.721E+02 0.201E+02 -.429E+01 0.613E+01 -.168E+01 0.665E-04 0.168E-03 0.876E-04 -.412E+02 -.659E+02 -.184E+02 0.455E+02 0.721E+02 0.201E+02 -.429E+01 -.613E+01 -.168E+01 0.665E-04 -.168E-03 0.876E-04 0.412E+02 -.659E+02 0.184E+02 -.455E+02 0.721E+02 -.201E+02 0.429E+01 -.613E+01 0.168E+01 -.665E-04 -.168E-03 -.876E-04 -.628E+02 -.181E+02 0.450E+02 0.698E+02 0.179E+02 -.485E+02 -.701E+01 0.317E+00 0.340E+01 -.293E-03 0.917E-04 0.267E-03 0.628E+02 -.181E+02 -.450E+02 -.698E+02 0.179E+02 0.485E+02 0.701E+01 0.317E+00 -.340E+01 0.293E-03 0.917E-04 -.267E-03 0.628E+02 0.181E+02 -.450E+02 -.698E+02 -.179E+02 0.485E+02 0.701E+01 -.317E+00 -.340E+01 0.293E-03 -.917E-04 -.267E-03 -.628E+02 0.181E+02 0.450E+02 0.698E+02 -.179E+02 -.485E+02 -.701E+01 -.317E+00 0.340E+01 -.293E-03 -.917E-04 0.267E-03 -.182E+02 -.448E+02 -.239E+02 0.194E+02 0.483E+02 0.308E+02 -.118E+01 -.351E+01 -.691E+01 -.258E-03 -.157E-03 -.972E-04 0.182E+02 -.448E+02 0.239E+02 -.194E+02 0.483E+02 -.308E+02 0.118E+01 -.351E+01 0.691E+01 0.258E-03 -.157E-03 0.972E-04 0.182E+02 0.448E+02 0.239E+02 -.194E+02 -.483E+02 -.308E+02 0.118E+01 0.351E+01 0.691E+01 0.258E-03 0.157E-03 0.972E-04 -.182E+02 0.448E+02 -.239E+02 0.194E+02 -.483E+02 0.308E+02 -.118E+01 0.351E+01 -.691E+01 -.258E-03 0.157E-03 -.972E-04 -.415E+02 0.174E+02 0.620E+02 0.456E+02 -.157E+02 -.689E+02 -.408E+01 -.184E+01 0.692E+01 -.641E-03 0.314E-03 0.184E-03 0.415E+02 0.174E+02 -.620E+02 -.456E+02 -.157E+02 0.689E+02 0.408E+01 -.184E+01 -.692E+01 0.641E-03 0.314E-03 -.184E-03 0.415E+02 -.174E+02 -.620E+02 -.456E+02 0.157E+02 0.689E+02 0.408E+01 0.184E+01 -.692E+01 0.641E-03 -.314E-03 -.184E-03 -.415E+02 -.174E+02 0.620E+02 0.456E+02 0.157E+02 -.689E+02 -.408E+01 0.184E+01 0.692E+01 -.641E-03 -.314E-03 0.184E-03 -.430E+02 0.615E+02 -.208E+02 0.474E+02 -.667E+02 0.253E+02 -.437E+01 0.524E+01 -.457E+01 0.444E-03 0.239E-03 -.104E-02 0.430E+02 0.615E+02 0.208E+02 -.474E+02 -.667E+02 -.253E+02 0.437E+01 0.524E+01 0.457E+01 -.444E-03 0.240E-03 0.104E-02 0.430E+02 -.615E+02 0.208E+02 -.474E+02 0.667E+02 -.253E+02 0.437E+01 -.524E+01 0.457E+01 -.444E-03 -.239E-03 0.104E-02 -.430E+02 -.615E+02 -.208E+02 0.474E+02 0.667E+02 0.253E+02 -.437E+01 -.524E+01 -.457E+01 0.444E-03 -.240E-03 -.104E-02 -.162E+01 0.804E+02 -.446E+01 0.222E+01 -.881E+02 0.405E+01 -.644E+00 0.765E+01 0.401E+00 0.624E-04 -.105E-03 0.317E-03 0.162E+01 0.804E+02 0.446E+01 -.222E+01 -.881E+02 -.405E+01 0.644E+00 0.765E+01 -.401E+00 -.624E-04 -.105E-03 -.317E-03 0.162E+01 -.804E+02 0.446E+01 -.222E+01 0.881E+02 -.405E+01 0.644E+00 -.765E+01 -.401E+00 -.624E-04 0.105E-03 -.317E-03 -.162E+01 -.804E+02 -.446E+01 0.222E+01 0.881E+02 0.405E+01 -.644E+00 -.765E+01 0.401E+00 0.624E-04 0.105E-03 0.317E-03 0.440E+02 -.106E+02 0.219E+02 -.506E+02 0.123E+02 -.258E+02 0.657E+01 -.174E+01 0.392E+01 -.966E-04 0.222E-03 0.411E-03 -.440E+02 -.106E+02 -.219E+02 0.506E+02 0.123E+02 0.258E+02 -.657E+01 -.174E+01 -.392E+01 0.966E-04 0.222E-03 -.411E-03 -.440E+02 0.106E+02 -.219E+02 0.506E+02 -.123E+02 0.258E+02 -.657E+01 0.174E+01 -.392E+01 0.966E-04 -.222E-03 -.411E-03 0.440E+02 0.106E+02 0.219E+02 -.506E+02 -.123E+02 -.258E+02 0.657E+01 0.174E+01 0.392E+01 -.966E-04 -.222E-03 0.411E-03 -.591E+02 -.969E-06 0.172E+02 0.661E+02 -.938E-12 -.197E+02 -.695E+01 0.000E+00 0.258E+01 -.806E-03 0.800E-09 -.519E-03 0.591E+02 0.969E-06 -.172E+02 -.661E+02 0.930E-12 0.197E+02 0.695E+01 0.000E+00 -.258E+01 0.806E-03 -.800E-09 0.519E-03 0.126E+02 -.573E-06 -.801E+02 -.129E+02 0.382E-12 0.883E+02 0.374E+00 0.424E-21 -.813E+01 0.198E-03 0.169E-07 0.636E-04 -.126E+02 0.573E-06 0.801E+02 0.129E+02 -.333E-12 -.883E+02 -.374E+00 -.424E-21 0.813E+01 -.198E-03 -.169E-07 -.636E-04 ----------------------------------------------------------------------------------------------- -.165E-09 -.389E-10 0.133E-09 0.178E-13 0.262E-12 -.568E-12 0.799E-14 0.733E-14 -.711E-14 -.180E-11 -.891E-11 -.174E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34564 0.00000 3.85645 0.018164 0.000000 0.006325 5.49311 0.00000 5.47015 -0.018164 0.000000 -0.006325 2.97352 0.00000 8.85346 -0.022578 0.000000 0.025236 15.86524 0.00000 0.47314 0.022578 0.000000 -0.025236 22.82599 4.94510 7.80977 0.000254 -0.007240 0.006223 15.72010 4.94510 1.39652 -0.000254 -0.007240 -0.006223 5.86644 3.06802 1.45668 -0.000254 0.007240 -0.006223 12.97232 3.06802 7.86992 0.000254 0.007240 0.006223 9.41938 0.00000 4.66330 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.49254 4.00656 4.69338 0.000000 0.000000 0.000000 14.34621 4.00656 4.63322 0.000000 0.000000 0.000000 19.51986 4.01007 2.17901 0.014939 -0.030887 -0.009226 19.02623 4.01007 7.02728 -0.014939 -0.030887 0.009226 9.17256 4.00306 7.08744 -0.014939 0.030887 0.009226 9.66620 4.00306 2.23916 0.014939 0.030887 -0.009226 21.15487 5.29400 4.76062 -0.045967 0.035864 0.018220 17.39122 5.29400 4.44568 0.045967 0.035864 -0.018220 7.53755 2.71912 4.50583 0.045967 -0.035864 -0.018220 11.30120 2.71912 4.82077 -0.045967 -0.035864 0.018220 16.90625 2.73040 9.21376 -0.034044 -0.021356 0.001806 21.63984 2.73040 -0.00747 0.034044 -0.021356 -0.001806 11.78617 5.28273 0.05269 0.034044 0.021356 -0.001806 7.05258 5.28273 9.27391 -0.034044 0.021356 0.001806 3.79879 0.00000 2.63870 0.014320 0.000000 -0.008265 15.03997 0.00000 6.68790 -0.014320 0.000000 0.008265 2.21060 0.00000 5.84770 -0.008714 0.000000 -0.003780 16.62815 0.00000 3.47890 0.008714 0.000000 0.003780 23.20004 6.23515 1.12255 -0.018879 -0.000559 -0.018413 15.34605 6.23515 8.08374 0.018879 -0.000559 0.018413 5.49238 1.77797 8.14390 0.018879 0.000559 0.018413 13.34637 1.77797 1.18271 -0.018879 0.000559 -0.018413 20.29968 3.84668 8.57553 -0.021891 -0.020922 0.065937 18.24641 3.84668 0.63076 0.021891 -0.020922 -0.065937 8.39274 4.16645 0.69091 0.021891 0.020922 -0.065937 10.44601 4.16645 8.63569 -0.021891 0.020922 0.065937 20.72779 4.16746 3.89372 0.048430 -0.018609 0.048359 17.81830 4.16746 5.31257 -0.048430 -0.018609 -0.048359 7.96463 3.84566 5.37272 -0.048430 0.018609 -0.048359 10.87412 3.84566 3.95388 0.048430 0.018609 0.048359 20.58178 5.14037 6.10936 -0.028158 -0.018505 -0.003218 17.96431 5.14037 3.09693 0.028158 -0.018505 0.003218 8.11064 2.87275 3.15709 0.028158 0.018505 0.003218 10.72812 2.87275 6.16951 -0.028158 0.018505 -0.003218 20.71381 6.58924 4.14162 -0.040740 0.084575 -0.016803 17.83228 6.58924 5.06468 0.040740 0.084575 0.016803 7.97861 1.42388 5.12483 0.040740 -0.084575 0.016803 10.86014 1.42388 4.20177 -0.040740 -0.084575 -0.016803 20.26565 1.43233 8.88423 -0.023131 0.047065 0.051758 18.28044 1.43233 0.32206 0.023131 0.047065 -0.051758 8.42677 6.58079 0.38221 0.023131 -0.047065 -0.051758 10.41198 6.58079 8.94439 -0.023131 -0.047065 0.051758 21.11478 2.94207 1.38045 -0.005523 0.020926 -0.069945 17.43131 2.94207 7.82584 0.005523 0.020926 0.069945 7.57764 5.07106 7.88599 0.005523 -0.020926 0.069945 11.26111 5.07106 1.44061 -0.005523 -0.020926 -0.069945 22.63950 5.36474 4.85591 0.053699 -0.061471 -0.037136 15.90659 5.36474 4.35038 -0.053699 -0.061471 0.037136 6.05292 2.64838 4.41054 -0.053699 0.061471 0.037136 12.78583 2.64838 4.91606 0.053699 0.061471 -0.037136 3.40463 2.69871 0.12590 0.002134 -0.016107 0.028845 15.43412 2.69871 9.20070 -0.002134 -0.016107 -0.028845 25.28779 5.31441 9.14055 -0.002134 0.016107 -0.028845 13.25830 5.31441 0.06574 0.002134 0.016107 0.028845 0.64959 0.00000 1.98279 -0.037573 0.000000 -0.043249 18.18917 0.00000 7.34381 0.037573 0.000000 0.043249 9.95998 0.00000 6.62268 -0.026451 0.000000 -0.034154 8.87877 0.00000 2.70392 0.026451 0.000000 0.034154 3.61284 2.74910 6.08901 0.028823 -0.005892 0.021170 15.22591 2.74910 3.23759 -0.028823 -0.005892 -0.021170 25.07958 5.26402 3.17744 -0.028823 0.005892 -0.021170 13.46651 5.26402 6.02885 0.028823 0.005892 0.021170 20.22690 5.84093 1.51493 -0.001308 -0.050488 0.030992 18.31919 5.84093 7.69136 0.001308 -0.050488 -0.030992 8.46552 2.17220 7.75152 0.001308 0.050488 -0.030992 10.37323 2.17220 1.57508 -0.001308 0.050488 0.030992 19.74921 2.31364 6.05142 -0.002410 0.060180 0.017622 18.79688 2.31364 3.15487 0.002410 0.060180 -0.017622 8.94321 5.69948 3.21503 0.002410 -0.060180 -0.017622 9.89554 5.69948 6.11157 -0.002410 -0.060180 0.017622 3.58257 3.00296 3.17479 0.018855 -0.000003 0.014640 15.25619 3.00296 6.15181 -0.018855 -0.000003 -0.014640 25.10986 5.01017 6.09166 -0.018855 0.000003 -0.014640 13.43623 5.01017 3.11463 0.018855 0.000003 0.014640 12.26863 0.00000 7.81135 0.012210 0.000000 0.003547 6.57012 0.00000 1.51526 -0.012210 0.000000 -0.003547 1.60873 0.00000 2.19391 0.040206 0.000000 0.030661 17.23002 0.00000 7.13269 -0.040206 0.000000 -0.030661 0.18127 0.00000 2.83321 -0.023368 0.000000 0.007499 18.65748 0.00000 6.49339 0.023368 0.000000 -0.007499 10.88808 0.00000 6.99458 0.000265 0.000000 -0.004028 7.95068 0.00000 2.33202 -0.000265 0.000000 0.004028 9.38344 0.00000 7.40551 0.006077 0.000000 -0.013189 9.45531 0.00000 1.92109 -0.006077 0.000000 0.013189 4.24527 2.45093 6.81563 -0.046234 0.012286 -0.022854 14.59348 2.45093 2.51097 0.046234 0.012286 0.022854 24.44715 5.56219 2.45081 0.046234 -0.012286 0.022854 14.09894 5.56219 6.75548 -0.046234 -0.012286 -0.022854 3.07161 1.94530 5.87980 0.004083 0.002072 -0.005614 15.76715 1.94530 3.44680 -0.004083 0.002072 0.005614 25.62082 6.06783 3.38665 -0.004083 -0.002072 0.005614 12.92527 6.06783 5.81964 0.004083 -0.002072 -0.005614 21.12724 5.80364 1.10594 0.003797 -0.005998 -0.039504 17.41884 5.80364 8.10035 -0.003797 -0.005998 0.039504 7.56518 2.20949 8.16051 -0.003797 0.005998 0.039504 11.27358 2.20949 1.16609 0.003797 0.005998 -0.039504 20.39807 6.27957 2.38423 -0.014041 0.020354 0.000810 18.14802 6.27957 6.82206 0.014041 0.020354 -0.000810 8.29435 1.73356 6.88221 0.014041 -0.020354 -0.000810 10.54441 1.73356 2.44439 -0.014041 -0.020354 0.000810 20.25666 2.52256 5.23944 -0.001843 -0.040314 0.026635 18.28943 2.52256 3.96686 0.001843 -0.040314 -0.026635 8.43576 5.49057 4.02701 0.001843 0.040314 -0.026635 10.40299 5.49057 5.29959 -0.001843 0.040314 0.026635 20.29091 1.69222 6.58217 0.009085 0.025978 -0.083166 18.25518 1.69222 2.62412 -0.009085 0.025978 0.083166 8.40151 6.32091 2.68428 -0.009085 -0.025978 0.083166 10.43725 6.32091 6.64233 0.009085 -0.025978 -0.083166 3.65736 2.01746 3.11710 -0.017574 0.001338 -0.005963 15.18139 2.01746 6.20951 0.017574 0.001338 0.005963 25.03506 5.99566 6.14935 0.017574 -0.001338 0.005963 13.51103 5.99566 3.05694 -0.017574 -0.001338 -0.005963 22.45885 3.20965 2.55831 -0.017018 -0.022973 -0.012391 16.08724 3.20965 6.64798 0.017018 -0.022973 0.012391 6.23357 4.80348 6.70814 0.017018 0.022973 0.012391 12.60518 4.80348 2.61846 -0.017018 0.022973 -0.012391 13.21118 0.00000 7.49485 0.016173 0.000000 0.019542 5.62758 0.00000 1.83175 -0.016173 0.000000 -0.019542 12.25333 0.00000 8.79190 -0.002461 0.000000 0.039141 6.58542 0.00000 0.53470 0.002461 0.000000 -0.039141 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2550258639 eV energy without entropy= -689.2550258639 energy(sigma->0) = -689.25502586 d Force = 0.4286639E-02[ 0.376E-02, 0.481E-02] d Energy = 0.4179810E-02 0.107E-03 d Force =-0.3267796E+01[-0.327E+01,-0.326E+01] d Ewald =-0.4097225E+01 0.829E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004180 1 .order -0.004171 -0.004693 -0.003648 (g-gl).g = 0.219E-01 g.g = 0.246E-01 gl.gl = 0.310E-01 g(Force) = 0.221E-01 g(Stress)= 0.250E-02 ortho = 0.537E-04 gamma = 0.70728 trial = 0.19055 opt step = 0.76219 (harmonic = 0.85607) maximal distance =0.05474546 next E = -689.261388 (d E = -0.01054) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3318148E-01 (-0.2559657E+01) number of electron 560.0000022 magnetization augmentation part 35.1233109 magnetization free energy = -0.676580728018E+03 energy without entropy= -0.676580728018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5126206E-01 (-0.5410839E-01) number of electron 560.0000022 magnetization augmentation part 35.1134438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8711 0.8711 free energy = -0.676631990078E+03 energy without entropy= -0.676631990078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1340044E-02 (-0.8417177E-03) number of electron 560.0000022 magnetization augmentation part 35.1087108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5827 0.9954 2.1701 free energy = -0.676630650034E+03 energy without entropy= -0.676630650034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3698680E-03 (-0.9141825E-03) number of electron 560.0000022 magnetization augmentation part 35.1087039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 2.3215 0.9939 0.8020 free energy = -0.676631019902E+03 energy without entropy= -0.676631019902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3388347E-04 (-0.1455407E-03) number of electron 560.0000022 magnetization augmentation part 35.1091240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 2.4897 1.0566 1.0566 0.8019 free energy = -0.676631053785E+03 energy without entropy= -0.676631053785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2267357E-04 (-0.3206681E-04) number of electron 560.0000022 magnetization augmentation part 35.1089879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3014 2.5018 1.1365 1.1365 0.8660 0.8660 free energy = -0.676631031112E+03 energy without entropy= -0.676631031112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1154688E-04 (-0.4662362E-05) number of electron 560.0000022 magnetization augmentation part 35.1092582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 2.6185 1.3279 1.3279 0.8020 0.9468 0.9468 free energy = -0.676631019565E+03 energy without entropy= -0.676631019565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) : 0.2540561E-05 (-0.1371058E-05) number of electron 560.0000022 magnetization augmentation part 35.1092582 magnetization free energy = -0.676631017024E+03 energy without entropy= -0.676631017024E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3189 2 -35.3189 3 -34.8645 4 -34.8645 5 -34.8067 6 -34.8067 7 -34.8067 8 -34.8067 9 -38.9754 10 -38.8435 11 -38.8607 12 -38.8607 13 -38.8688 14 -38.8688 15 -38.8688 16 -38.8688 17 -95.0889 18 -95.0889 19 -95.0889 20 -95.0889 21 -94.6525 22 -94.6525 23 -94.6525 24 -94.6525 25 -93.7767 26 -93.7767 27 -93.3197 28 -93.3197 29 -93.1336 30 -93.1336 31 -93.1336 32 -93.1336 33 -74.2574 34 -74.2574 35 -74.2574 36 -74.2574 37 -74.6539 38 -74.6539 39 -74.6539 40 -74.6539 41 -74.5668 42 -74.5668 43 -74.5668 44 -74.5668 45 -74.7679 46 -74.7679 47 -74.7679 48 -74.7679 49 -74.3014 50 -74.3014 51 -74.3014 52 -74.3014 53 -74.3391 54 -74.3391 55 -74.3391 56 -74.3391 57 -74.6478 58 -74.6478 59 -74.6478 60 -74.6478 61 -73.9791 62 -73.9791 63 -73.9791 64 -73.9791 65 -74.9787 66 -74.9787 67 -74.7291 68 -74.7291 69 -74.9779 70 -74.9779 71 -74.9779 72 -74.9779 73 -74.6721 74 -74.6721 75 -74.6721 76 -74.6721 77 -75.2369 78 -75.2369 79 -75.2369 80 -75.2369 81 -74.9427 82 -74.9427 83 -74.9427 84 -74.9427 85 -75.0312 86 -75.0312 87 -38.4897 88 -38.4897 89 -38.9198 90 -38.9198 91 -37.8641 92 -37.8641 93 -38.7906 94 -38.7906 95 -38.0794 96 -38.0793 97 -38.0794 98 -38.0793 99 -38.4742 100 -38.4743 101 -38.4742 102 -38.4743 103 -38.0347 104 -38.0347 105 -38.0347 106 -38.0347 107 -38.3191 108 -38.3191 109 -38.3191 110 -38.3191 111 -38.8532 112 -38.8531 113 -38.8532 114 -38.8531 115 -38.8014 116 -38.8013 117 -38.8014 118 -38.8013 119 -38.4498 120 -38.4498 121 -38.4498 122 -38.4498 123 -38.2041 124 -38.2041 125 -38.2041 126 -38.2041 127 -38.4797 128 -38.4797 129 -38.7056 130 -38.7056 E-fermi : -0.0689 XC(G=0): -8.6526 alpha+bet : -7.8993 Fermi energy: -0.0688990218 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0421 2.00000 2 -28.0421 2.00000 3 -27.6099 2.00000 4 -27.6098 2.00000 5 -27.5463 2.00000 6 -27.5462 2.00000 7 -27.5395 2.00000 8 -27.5395 2.00000 9 -23.5645 2.00000 10 -23.5552 2.00000 11 -23.4921 2.00000 12 -23.4889 2.00000 13 -23.0476 2.00000 14 -23.0421 2.00000 15 -22.9898 2.00000 16 -22.9849 2.00000 17 -20.0080 2.00000 18 -19.9893 2.00000 19 -19.8832 2.00000 20 -19.8552 2.00000 21 -19.8401 2.00000 22 -19.8239 2.00000 23 -19.7569 2.00000 24 -19.7513 2.00000 25 -19.6548 2.00000 26 -19.6451 2.00000 27 -19.6349 2.00000 28 -19.6254 2.00000 29 -19.5890 2.00000 30 -19.5836 2.00000 31 -19.5802 2.00000 32 -19.5692 2.00000 33 -19.5617 2.00000 34 -19.5192 2.00000 35 -19.5078 2.00000 36 -19.5030 2.00000 37 -19.3702 2.00000 38 -19.3501 2.00000 39 -19.3094 2.00000 40 -19.3083 2.00000 41 -19.2999 2.00000 42 -19.2842 2.00000 43 -19.2684 2.00000 44 -19.2462 2.00000 45 -19.2381 2.00000 46 -19.2068 2.00000 47 -19.1639 2.00000 48 -19.1622 2.00000 49 -19.1194 2.00000 50 -19.1007 2.00000 51 -18.9168 2.00000 52 -18.8738 2.00000 53 -18.8649 2.00000 54 -18.8600 2.00000 55 -18.8443 2.00000 56 -18.8157 2.00000 57 -18.8106 2.00000 58 -18.8095 2.00000 59 -18.7435 2.00000 60 -18.7284 2.00000 61 -18.6898 2.00000 62 -18.6733 2.00000 63 -13.4511 2.00000 64 -13.4497 2.00000 65 -12.9331 2.00000 66 -12.9290 2.00000 67 -12.9030 2.00000 68 -12.9008 2.00000 69 -12.7719 2.00000 70 -12.7696 2.00000 71 -11.5567 2.00000 72 -11.5566 2.00000 73 -11.5462 2.00000 74 -11.5439 2.00000 75 -11.5130 2.00000 76 -11.5129 2.00000 77 -11.1606 2.00000 78 -11.1519 2.00000 79 -11.1425 2.00000 80 -11.1353 2.00000 81 -11.1241 2.00000 82 -11.1226 2.00000 83 -11.1141 2.00000 84 -11.1065 2.00000 85 -11.0911 2.00000 86 -11.0887 2.00000 87 -11.0689 2.00000 88 -11.0641 2.00000 89 -11.0426 2.00000 90 -11.0394 2.00000 91 -11.0387 2.00000 92 -11.0362 2.00000 93 -11.0282 2.00000 94 -11.0257 2.00000 95 -9.5526 2.00000 96 -9.3749 2.00000 97 -9.3278 2.00000 98 -9.1559 2.00000 99 -9.0244 2.00000 100 -8.7862 2.00000 101 -8.7847 2.00000 102 -8.6526 2.00000 103 -8.1293 2.00000 104 -8.0207 2.00000 105 -7.7998 2.00000 106 -7.7518 2.00000 107 -7.7327 2.00000 108 -7.7294 2.00000 109 -7.6886 2.00000 110 -7.6169 2.00000 111 -7.6039 2.00000 112 -7.5286 2.00000 113 -7.4988 2.00000 114 -7.4789 2.00000 115 -7.4757 2.00000 116 -7.4333 2.00000 117 -7.4119 2.00000 118 -7.3694 2.00000 119 -7.3691 2.00000 120 -7.3094 2.00000 121 -7.2642 2.00000 122 -7.2154 2.00000 123 -7.1567 2.00000 124 -7.1113 2.00000 125 -7.0616 2.00000 126 -6.9987 2.00000 127 -6.9747 2.00000 128 -6.8391 2.00000 129 -6.8295 2.00000 130 -6.7405 2.00000 131 -6.6806 2.00000 132 -6.6769 2.00000 133 -6.6721 2.00000 134 -6.6104 2.00000 135 -6.5784 2.00000 136 -6.5636 2.00000 137 -6.4106 2.00000 138 -6.3716 2.00000 139 -6.2870 2.00000 140 -6.2616 2.00000 141 -6.2387 2.00000 142 -6.1476 2.00000 143 -6.1181 2.00000 144 -6.1087 2.00000 145 -5.9183 2.00000 146 -5.9112 2.00000 147 -5.7308 2.00000 148 -5.6872 2.00000 149 -5.4002 2.00000 150 -5.3588 2.00000 151 -5.2150 2.00000 152 -5.1923 2.00000 153 -4.9791 2.00000 154 -4.8937 2.00000 155 -4.8929 2.00000 156 -4.7705 2.00000 157 -4.7612 2.00000 158 -4.7142 2.00000 159 -4.6790 2.00000 160 -4.5877 2.00000 161 -4.5638 2.00000 162 -4.5422 2.00000 163 -4.4716 2.00000 164 -4.4663 2.00000 165 -4.3502 2.00000 166 -4.3254 2.00000 167 -4.1653 2.00000 168 -4.1514 2.00000 169 -3.8866 2.00000 170 -3.7855 2.00000 171 -3.7837 2.00000 172 -3.7733 2.00000 173 -3.7021 2.00000 174 -3.6609 2.00000 175 -3.5870 2.00000 176 -3.5259 2.00000 177 -3.5037 2.00000 178 -3.4689 2.00000 179 -3.4509 2.00000 180 -3.3918 2.00000 181 -3.3131 2.00000 182 -3.2636 2.00000 183 -3.2615 2.00000 184 -3.2461 2.00000 185 -3.2338 2.00000 186 -3.2175 2.00000 187 -3.1774 2.00000 188 -3.1720 2.00000 189 -3.1117 2.00000 190 -3.1076 2.00000 191 -3.1033 2.00000 192 -3.0083 2.00000 193 -2.9828 2.00000 194 -2.9813 2.00000 195 -2.8965 2.00000 196 -2.8643 2.00000 197 -2.8404 2.00000 198 -2.8316 2.00000 199 -2.7949 2.00000 200 -2.7480 2.00000 201 -2.7398 2.00000 202 -2.7380 2.00000 203 -2.5669 2.00000 204 -2.5332 2.00000 205 -2.5312 2.00000 206 -2.4941 2.00000 207 -2.4940 2.00000 208 -2.4873 2.00000 209 -2.3795 2.00000 210 -2.3522 2.00000 211 -2.3284 2.00000 212 -2.3194 2.00000 213 -2.2690 2.00000 214 -2.2649 2.00000 215 -2.2339 2.00000 216 -2.2336 2.00000 217 -2.1626 2.00000 218 -2.1352 2.00000 219 -2.0456 2.00000 220 -2.0103 2.00000 221 -1.9795 2.00000 222 -1.9606 2.00000 223 -1.8992 2.00000 224 -1.7921 2.00000 225 -1.7831 2.00000 226 -1.7726 2.00000 227 -1.7339 2.00000 228 -1.7330 2.00000 229 -1.6122 2.00000 230 -1.6061 2.00000 231 -1.5759 2.00000 232 -1.5555 2.00000 233 -1.5259 2.00000 234 -1.5256 2.00000 235 -1.4011 2.00000 236 -1.3986 2.00000 237 -1.3973 2.00000 238 -1.3108 2.00000 239 -1.3101 2.00000 240 -1.2830 2.00000 241 -1.2749 2.00000 242 -1.2651 2.00000 243 -1.2527 2.00000 244 -1.2392 2.00000 245 -1.2030 2.00000 246 -1.1715 2.00000 247 -1.1480 2.00000 248 -1.1439 2.00000 249 -1.1185 2.00000 250 -1.1071 2.00000 251 -1.1060 2.00000 252 -1.0475 2.00000 253 -1.0220 2.00000 254 -1.0118 2.00000 255 -0.9829 2.00000 256 -0.9668 2.00000 257 -0.9642 2.00000 258 -0.9225 2.00000 259 -0.8978 2.00000 260 -0.8929 2.00000 261 -0.8883 2.00000 262 -0.8789 2.00000 263 -0.8527 2.00000 264 -0.8506 2.00000 265 -0.8500 2.00000 266 -0.8157 2.00000 267 -0.7867 2.00000 268 -0.7472 2.00000 269 -0.6998 2.00000 270 -0.6889 2.00000 271 -0.6883 2.00000 272 -0.6624 2.00000 273 -0.6548 2.00000 274 -0.6359 2.00000 275 -0.5767 2.00000 276 -0.5590 2.00000 277 -0.5088 2.00000 278 -0.5017 2.00000 279 -0.3847 2.00000 280 -0.3576 2.00000 281 4.6507 0.00000 282 5.7946 0.00000 283 5.9676 0.00000 284 6.3027 0.00000 285 6.3823 0.00000 286 6.5723 0.00000 287 6.5948 0.00000 288 6.7036 0.00000 289 6.8724 0.00000 290 6.9212 0.00000 291 7.1370 0.00000 292 7.1450 0.00000 293 7.1486 0.00000 294 7.2153 0.00000 295 7.3027 0.00000 296 7.3367 0.00000 297 7.3416 0.00000 298 7.3596 0.00000 299 7.6494 0.00000 300 7.6944 0.00000 301 7.7068 0.00000 302 7.7196 0.00000 303 7.7360 0.00000 304 7.7507 0.00000 305 7.7996 0.00000 306 7.8371 0.00000 307 7.8763 0.00000 308 7.8913 0.00000 309 7.8921 0.00000 310 7.9476 0.00000 311 7.9535 0.00000 312 7.9995 0.00000 313 8.0049 0.00000 314 8.0469 0.00000 315 8.0921 0.00000 316 8.1221 0.00000 317 8.1290 0.00000 318 8.1370 0.00000 319 8.1877 0.00000 320 8.2244 0.00000 321 8.2616 0.00000 322 8.2708 0.00000 323 8.3171 0.00000 324 8.4120 0.00000 325 8.4139 0.00000 326 8.4224 0.00000 327 8.4293 0.00000 328 8.4502 0.00000 329 8.5171 0.00000 330 8.5736 0.00000 331 8.6495 0.00000 332 8.6540 0.00000 333 8.6701 0.00000 334 8.6763 0.00000 335 8.7356 0.00000 336 8.7707 0.00000 337 8.8011 0.00000 338 8.8173 0.00000 339 8.8986 0.00000 340 8.9172 0.00000 341 8.9202 0.00000 342 8.9420 0.00000 343 8.9677 0.00000 344 8.9809 0.00000 345 9.0295 0.00000 346 9.0824 0.00000 347 9.1148 0.00000 348 9.1510 0.00000 349 9.1613 0.00000 350 9.1661 0.00000 351 9.2124 0.00000 352 9.2659 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0421 2.00000 2 -28.0421 2.00000 3 -27.6098 2.00000 4 -27.6098 2.00000 5 -27.5462 2.00000 6 -27.5462 2.00000 7 -27.5395 2.00000 8 -27.5395 2.00000 9 -23.5638 2.00000 10 -23.5560 2.00000 11 -23.4929 2.00000 12 -23.4881 2.00000 13 -23.0481 2.00000 14 -23.0416 2.00000 15 -22.9892 2.00000 16 -22.9855 2.00000 17 -20.0069 2.00000 18 -19.9906 2.00000 19 -19.8806 2.00000 20 -19.8595 2.00000 21 -19.8393 2.00000 22 -19.8220 2.00000 23 -19.7545 2.00000 24 -19.7544 2.00000 25 -19.6547 2.00000 26 -19.6411 2.00000 27 -19.6390 2.00000 28 -19.6235 2.00000 29 -19.5933 2.00000 30 -19.5845 2.00000 31 -19.5826 2.00000 32 -19.5703 2.00000 33 -19.5551 2.00000 34 -19.5153 2.00000 35 -19.5127 2.00000 36 -19.5017 2.00000 37 -19.3687 2.00000 38 -19.3515 2.00000 39 -19.3135 2.00000 40 -19.3052 2.00000 41 -19.2985 2.00000 42 -19.2846 2.00000 43 -19.2688 2.00000 44 -19.2513 2.00000 45 -19.2319 2.00000 46 -19.2077 2.00000 47 -19.1699 2.00000 48 -19.1559 2.00000 49 -19.1143 2.00000 50 -19.1061 2.00000 51 -18.9167 2.00000 52 -18.8744 2.00000 53 -18.8648 2.00000 54 -18.8603 2.00000 55 -18.8447 2.00000 56 -18.8151 2.00000 57 -18.8100 2.00000 58 -18.8097 2.00000 59 -18.7433 2.00000 60 -18.7286 2.00000 61 -18.6902 2.00000 62 -18.6732 2.00000 63 -13.4505 2.00000 64 -13.4503 2.00000 65 -12.9316 2.00000 66 -12.9303 2.00000 67 -12.9023 2.00000 68 -12.9017 2.00000 69 -12.7709 2.00000 70 -12.7703 2.00000 71 -11.5570 2.00000 72 -11.5565 2.00000 73 -11.5455 2.00000 74 -11.5446 2.00000 75 -11.5130 2.00000 76 -11.5129 2.00000 77 -11.1574 2.00000 78 -11.1573 2.00000 79 -11.1395 2.00000 80 -11.1391 2.00000 81 -11.1193 2.00000 82 -11.1187 2.00000 83 -11.1148 2.00000 84 -11.1136 2.00000 85 -11.0890 2.00000 86 -11.0888 2.00000 87 -11.0665 2.00000 88 -11.0664 2.00000 89 -11.0415 2.00000 90 -11.0411 2.00000 91 -11.0379 2.00000 92 -11.0377 2.00000 93 -11.0267 2.00000 94 -11.0267 2.00000 95 -9.5454 2.00000 96 -9.3881 2.00000 97 -9.3190 2.00000 98 -9.1761 2.00000 99 -8.9813 2.00000 100 -8.8349 2.00000 101 -8.7672 2.00000 102 -8.6491 2.00000 103 -8.1101 2.00000 104 -8.0456 2.00000 105 -7.8058 2.00000 106 -7.7547 2.00000 107 -7.7370 2.00000 108 -7.6988 2.00000 109 -7.6951 2.00000 110 -7.6063 2.00000 111 -7.5819 2.00000 112 -7.5788 2.00000 113 -7.5022 2.00000 114 -7.4710 2.00000 115 -7.4557 2.00000 116 -7.4231 2.00000 117 -7.4000 2.00000 118 -7.3734 2.00000 119 -7.3483 2.00000 120 -7.3482 2.00000 121 -7.2540 2.00000 122 -7.1911 2.00000 123 -7.1722 2.00000 124 -7.1316 2.00000 125 -7.0492 2.00000 126 -6.9990 2.00000 127 -6.9758 2.00000 128 -6.9519 2.00000 129 -6.7758 2.00000 130 -6.7273 2.00000 131 -6.6768 2.00000 132 -6.6731 2.00000 133 -6.6478 2.00000 134 -6.5968 2.00000 135 -6.5805 2.00000 136 -6.5581 2.00000 137 -6.4354 2.00000 138 -6.3635 2.00000 139 -6.2945 2.00000 140 -6.2541 2.00000 141 -6.2494 2.00000 142 -6.1494 2.00000 143 -6.1130 2.00000 144 -6.1104 2.00000 145 -5.9268 2.00000 146 -5.9026 2.00000 147 -5.7218 2.00000 148 -5.6952 2.00000 149 -5.3872 2.00000 150 -5.3667 2.00000 151 -5.2387 2.00000 152 -5.1897 2.00000 153 -4.9506 2.00000 154 -4.9330 2.00000 155 -4.8206 2.00000 156 -4.7992 2.00000 157 -4.7374 2.00000 158 -4.7053 2.00000 159 -4.6646 2.00000 160 -4.6273 2.00000 161 -4.5869 2.00000 162 -4.5384 2.00000 163 -4.4622 2.00000 164 -4.4583 2.00000 165 -4.3540 2.00000 166 -4.3454 2.00000 167 -4.1725 2.00000 168 -4.1468 2.00000 169 -3.8982 2.00000 170 -3.7973 2.00000 171 -3.7789 2.00000 172 -3.7573 2.00000 173 -3.6948 2.00000 174 -3.6701 2.00000 175 -3.5953 2.00000 176 -3.5534 2.00000 177 -3.4799 2.00000 178 -3.4758 2.00000 179 -3.4507 2.00000 180 -3.4062 2.00000 181 -3.3093 2.00000 182 -3.2652 2.00000 183 -3.2540 2.00000 184 -3.2403 2.00000 185 -3.2030 2.00000 186 -3.1894 2.00000 187 -3.1759 2.00000 188 -3.1634 2.00000 189 -3.1438 2.00000 190 -3.1165 2.00000 191 -3.0835 2.00000 192 -3.0156 2.00000 193 -2.9972 2.00000 194 -2.9666 2.00000 195 -2.9323 2.00000 196 -2.8693 2.00000 197 -2.8591 2.00000 198 -2.8048 2.00000 199 -2.7671 2.00000 200 -2.7519 2.00000 201 -2.7489 2.00000 202 -2.7185 2.00000 203 -2.5442 2.00000 204 -2.5339 2.00000 205 -2.5220 2.00000 206 -2.5184 2.00000 207 -2.4931 2.00000 208 -2.4912 2.00000 209 -2.3924 2.00000 210 -2.3471 2.00000 211 -2.3197 2.00000 212 -2.3177 2.00000 213 -2.2779 2.00000 214 -2.2612 2.00000 215 -2.2309 2.00000 216 -2.2287 2.00000 217 -2.1549 2.00000 218 -2.1393 2.00000 219 -2.0750 2.00000 220 -2.0187 2.00000 221 -1.9795 2.00000 222 -1.9638 2.00000 223 -1.8679 2.00000 224 -1.8032 2.00000 225 -1.7948 2.00000 226 -1.7509 2.00000 227 -1.7506 2.00000 228 -1.7350 2.00000 229 -1.6138 2.00000 230 -1.6104 2.00000 231 -1.5594 2.00000 232 -1.5528 2.00000 233 -1.5410 2.00000 234 -1.4918 2.00000 235 -1.4356 2.00000 236 -1.3896 2.00000 237 -1.3797 2.00000 238 -1.3303 2.00000 239 -1.3140 2.00000 240 -1.2776 2.00000 241 -1.2765 2.00000 242 -1.2580 2.00000 243 -1.2380 2.00000 244 -1.2329 2.00000 245 -1.2147 2.00000 246 -1.1772 2.00000 247 -1.1607 2.00000 248 -1.1382 2.00000 249 -1.1171 2.00000 250 -1.0947 2.00000 251 -1.0821 2.00000 252 -1.0628 2.00000 253 -1.0589 2.00000 254 -1.0059 2.00000 255 -0.9971 2.00000 256 -0.9601 2.00000 257 -0.9526 2.00000 258 -0.9349 2.00000 259 -0.9284 2.00000 260 -0.8990 2.00000 261 -0.8988 2.00000 262 -0.8632 2.00000 263 -0.8329 2.00000 264 -0.8231 2.00000 265 -0.8162 2.00000 266 -0.8121 2.00000 267 -0.7994 2.00000 268 -0.7468 2.00000 269 -0.7015 2.00000 270 -0.6979 2.00000 271 -0.6832 2.00000 272 -0.6679 2.00000 273 -0.6529 2.00000 274 -0.6523 2.00000 275 -0.5778 2.00000 276 -0.5670 2.00000 277 -0.5473 2.00000 278 -0.4358 2.00000 279 -0.3964 2.00000 280 -0.3763 2.00000 281 5.0148 0.00000 282 5.1583 0.00000 283 6.1106 0.00000 284 6.1505 0.00000 285 6.4397 0.00000 286 6.5698 0.00000 287 6.5953 0.00000 288 6.7877 0.00000 289 6.9523 0.00000 290 7.1035 0.00000 291 7.1144 0.00000 292 7.1650 0.00000 293 7.2512 0.00000 294 7.2527 0.00000 295 7.3028 0.00000 296 7.3898 0.00000 297 7.4062 0.00000 298 7.4876 0.00000 299 7.5390 0.00000 300 7.5731 0.00000 301 7.6099 0.00000 302 7.6832 0.00000 303 7.7069 0.00000 304 7.7391 0.00000 305 7.7830 0.00000 306 7.7904 0.00000 307 7.8757 0.00000 308 7.8937 0.00000 309 7.8937 0.00000 310 7.9137 0.00000 311 7.9617 0.00000 312 7.9746 0.00000 313 8.0176 0.00000 314 8.0232 0.00000 315 8.0666 0.00000 316 8.0837 0.00000 317 8.1632 0.00000 318 8.1733 0.00000 319 8.2023 0.00000 320 8.2382 0.00000 321 8.2615 0.00000 322 8.2805 0.00000 323 8.3267 0.00000 324 8.3774 0.00000 325 8.3982 0.00000 326 8.4208 0.00000 327 8.4355 0.00000 328 8.4397 0.00000 329 8.5006 0.00000 330 8.5349 0.00000 331 8.5782 0.00000 332 8.6006 0.00000 333 8.6452 0.00000 334 8.7175 0.00000 335 8.7212 0.00000 336 8.8112 0.00000 337 8.8188 0.00000 338 8.8408 0.00000 339 8.8895 0.00000 340 8.9177 0.00000 341 8.9363 0.00000 342 8.9527 0.00000 343 8.9763 0.00000 344 8.9880 0.00000 345 9.0206 0.00000 346 9.0391 0.00000 347 9.1266 0.00000 348 9.1447 0.00000 349 9.1924 0.00000 350 9.1977 0.00000 351 9.2212 0.00000 352 9.2620 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0421 2.00000 2 -28.0421 2.00000 3 -27.6099 2.00000 4 -27.6098 2.00000 5 -27.5463 2.00000 6 -27.5462 2.00000 7 -27.5395 2.00000 8 -27.5395 2.00000 9 -23.5630 2.00000 10 -23.5567 2.00000 11 -23.4937 2.00000 12 -23.4873 2.00000 13 -23.0487 2.00000 14 -23.0410 2.00000 15 -22.9886 2.00000 16 -22.9862 2.00000 17 -20.0089 2.00000 18 -19.9886 2.00000 19 -19.8822 2.00000 20 -19.8560 2.00000 21 -19.8387 2.00000 22 -19.8239 2.00000 23 -19.7559 2.00000 24 -19.7536 2.00000 25 -19.6551 2.00000 26 -19.6409 2.00000 27 -19.6396 2.00000 28 -19.6245 2.00000 29 -19.5930 2.00000 30 -19.5872 2.00000 31 -19.5832 2.00000 32 -19.5713 2.00000 33 -19.5497 2.00000 34 -19.5172 2.00000 35 -19.5134 2.00000 36 -19.5004 2.00000 37 -19.3652 2.00000 38 -19.3534 2.00000 39 -19.3199 2.00000 40 -19.3010 2.00000 41 -19.2976 2.00000 42 -19.2850 2.00000 43 -19.2678 2.00000 44 -19.2556 2.00000 45 -19.2263 2.00000 46 -19.2103 2.00000 47 -19.1747 2.00000 48 -19.1485 2.00000 49 -19.1124 2.00000 50 -19.1105 2.00000 51 -18.9164 2.00000 52 -18.8751 2.00000 53 -18.8640 2.00000 54 -18.8612 2.00000 55 -18.8451 2.00000 56 -18.8144 2.00000 57 -18.8108 2.00000 58 -18.8088 2.00000 59 -18.7431 2.00000 60 -18.7288 2.00000 61 -18.6905 2.00000 62 -18.6730 2.00000 63 -13.4513 2.00000 64 -13.4496 2.00000 65 -12.9340 2.00000 66 -12.9280 2.00000 67 -12.9030 2.00000 68 -12.9006 2.00000 69 -12.7723 2.00000 70 -12.7690 2.00000 71 -11.5575 2.00000 72 -11.5563 2.00000 73 -11.5453 2.00000 74 -11.5448 2.00000 75 -11.5131 2.00000 76 -11.5128 2.00000 77 -11.1603 2.00000 78 -11.1522 2.00000 79 -11.1428 2.00000 80 -11.1346 2.00000 81 -11.1236 2.00000 82 -11.1235 2.00000 83 -11.1136 2.00000 84 -11.1078 2.00000 85 -11.0921 2.00000 86 -11.0883 2.00000 87 -11.0690 2.00000 88 -11.0638 2.00000 89 -11.0432 2.00000 90 -11.0397 2.00000 91 -11.0388 2.00000 92 -11.0357 2.00000 93 -11.0281 2.00000 94 -11.0258 2.00000 95 -9.5499 2.00000 96 -9.3723 2.00000 97 -9.3215 2.00000 98 -9.1687 2.00000 99 -8.9940 2.00000 100 -8.8268 2.00000 101 -8.8236 2.00000 102 -8.5979 2.00000 103 -8.1202 2.00000 104 -8.0264 2.00000 105 -7.8123 2.00000 106 -7.7789 2.00000 107 -7.7309 2.00000 108 -7.6982 2.00000 109 -7.6924 2.00000 110 -7.6339 2.00000 111 -7.6081 2.00000 112 -7.5009 2.00000 113 -7.4884 2.00000 114 -7.4704 2.00000 115 -7.4654 2.00000 116 -7.4237 2.00000 117 -7.3888 2.00000 118 -7.3810 2.00000 119 -7.3518 2.00000 120 -7.3377 2.00000 121 -7.2536 2.00000 122 -7.2256 2.00000 123 -7.1985 2.00000 124 -7.1258 2.00000 125 -7.0608 2.00000 126 -6.9959 2.00000 127 -6.9424 2.00000 128 -6.9034 2.00000 129 -6.8571 2.00000 130 -6.7450 2.00000 131 -6.6654 2.00000 132 -6.6583 2.00000 133 -6.6397 2.00000 134 -6.5838 2.00000 135 -6.5770 2.00000 136 -6.5552 2.00000 137 -6.4125 2.00000 138 -6.3998 2.00000 139 -6.2915 2.00000 140 -6.2545 2.00000 141 -6.2448 2.00000 142 -6.1465 2.00000 143 -6.1221 2.00000 144 -6.1045 2.00000 145 -5.9370 2.00000 146 -5.8925 2.00000 147 -5.7128 2.00000 148 -5.7017 2.00000 149 -5.4173 2.00000 150 -5.3209 2.00000 151 -5.2612 2.00000 152 -5.1876 2.00000 153 -4.9814 2.00000 154 -4.9069 2.00000 155 -4.8305 2.00000 156 -4.7764 2.00000 157 -4.7162 2.00000 158 -4.6905 2.00000 159 -4.6446 2.00000 160 -4.6381 2.00000 161 -4.6232 2.00000 162 -4.5316 2.00000 163 -4.5309 2.00000 164 -4.3979 2.00000 165 -4.3662 2.00000 166 -4.3537 2.00000 167 -4.1767 2.00000 168 -4.1416 2.00000 169 -3.9128 2.00000 170 -3.7767 2.00000 171 -3.7722 2.00000 172 -3.7719 2.00000 173 -3.7088 2.00000 174 -3.6790 2.00000 175 -3.5612 2.00000 176 -3.5475 2.00000 177 -3.4995 2.00000 178 -3.4701 2.00000 179 -3.4309 2.00000 180 -3.4212 2.00000 181 -3.3249 2.00000 182 -3.2730 2.00000 183 -3.2608 2.00000 184 -3.2350 2.00000 185 -3.2130 2.00000 186 -3.1817 2.00000 187 -3.1796 2.00000 188 -3.1650 2.00000 189 -3.1116 2.00000 190 -3.1099 2.00000 191 -3.0871 2.00000 192 -3.0519 2.00000 193 -3.0026 2.00000 194 -2.9582 2.00000 195 -2.8986 2.00000 196 -2.8618 2.00000 197 -2.8339 2.00000 198 -2.7919 2.00000 199 -2.7915 2.00000 200 -2.7784 2.00000 201 -2.7226 2.00000 202 -2.7172 2.00000 203 -2.5698 2.00000 204 -2.5403 2.00000 205 -2.5241 2.00000 206 -2.5077 2.00000 207 -2.4947 2.00000 208 -2.4673 2.00000 209 -2.4062 2.00000 210 -2.3479 2.00000 211 -2.3385 2.00000 212 -2.2890 2.00000 213 -2.2870 2.00000 214 -2.2550 2.00000 215 -2.2296 2.00000 216 -2.2276 2.00000 217 -2.1689 2.00000 218 -2.1450 2.00000 219 -2.0451 2.00000 220 -1.9977 2.00000 221 -1.9897 2.00000 222 -1.9535 2.00000 223 -1.8995 2.00000 224 -1.8150 2.00000 225 -1.8014 2.00000 226 -1.7782 2.00000 227 -1.7374 2.00000 228 -1.7308 2.00000 229 -1.6161 2.00000 230 -1.5960 2.00000 231 -1.5635 2.00000 232 -1.5466 2.00000 233 -1.5451 2.00000 234 -1.4843 2.00000 235 -1.4183 2.00000 236 -1.4108 2.00000 237 -1.3832 2.00000 238 -1.3242 2.00000 239 -1.3097 2.00000 240 -1.3009 2.00000 241 -1.2888 2.00000 242 -1.2506 2.00000 243 -1.2502 2.00000 244 -1.2368 2.00000 245 -1.2096 2.00000 246 -1.1888 2.00000 247 -1.1468 2.00000 248 -1.1464 2.00000 249 -1.1147 2.00000 250 -1.1122 2.00000 251 -1.0722 2.00000 252 -1.0340 2.00000 253 -1.0301 2.00000 254 -1.0175 2.00000 255 -0.9722 2.00000 256 -0.9542 2.00000 257 -0.9510 2.00000 258 -0.9492 2.00000 259 -0.9470 2.00000 260 -0.9275 2.00000 261 -0.8878 2.00000 262 -0.8559 2.00000 263 -0.8481 2.00000 264 -0.8308 2.00000 265 -0.8286 2.00000 266 -0.7894 2.00000 267 -0.7862 2.00000 268 -0.7429 2.00000 269 -0.7025 2.00000 270 -0.6899 2.00000 271 -0.6790 2.00000 272 -0.6746 2.00000 273 -0.6627 2.00000 274 -0.6495 2.00000 275 -0.5848 2.00000 276 -0.5634 2.00000 277 -0.5421 2.00000 278 -0.4717 2.00000 279 -0.3919 2.00000 280 -0.3523 2.00000 281 5.2103 0.00000 282 5.3748 0.00000 283 5.4250 0.00000 284 5.9775 0.00000 285 6.5047 0.00000 286 6.6497 0.00000 287 6.8570 0.00000 288 6.8871 0.00000 289 7.0064 0.00000 290 7.1483 0.00000 291 7.1538 0.00000 292 7.1610 0.00000 293 7.1911 0.00000 294 7.3322 0.00000 295 7.3334 0.00000 296 7.3952 0.00000 297 7.4173 0.00000 298 7.4686 0.00000 299 7.5169 0.00000 300 7.5314 0.00000 301 7.5606 0.00000 302 7.7024 0.00000 303 7.7195 0.00000 304 7.7477 0.00000 305 7.7679 0.00000 306 7.7934 0.00000 307 7.8391 0.00000 308 7.8620 0.00000 309 7.8935 0.00000 310 7.9164 0.00000 311 7.9437 0.00000 312 7.9823 0.00000 313 8.0238 0.00000 314 8.0338 0.00000 315 8.1104 0.00000 316 8.1233 0.00000 317 8.1289 0.00000 318 8.1308 0.00000 319 8.1413 0.00000 320 8.2168 0.00000 321 8.2250 0.00000 322 8.2344 0.00000 323 8.3619 0.00000 324 8.4245 0.00000 325 8.4258 0.00000 326 8.4310 0.00000 327 8.4487 0.00000 328 8.4492 0.00000 329 8.5344 0.00000 330 8.5679 0.00000 331 8.5987 0.00000 332 8.6436 0.00000 333 8.6606 0.00000 334 8.7446 0.00000 335 8.7752 0.00000 336 8.7799 0.00000 337 8.7909 0.00000 338 8.8105 0.00000 339 8.8221 0.00000 340 8.8317 0.00000 341 8.8603 0.00000 342 8.9020 0.00000 343 8.9091 0.00000 344 9.0092 0.00000 345 9.0305 0.00000 346 9.0392 0.00000 347 9.0506 0.00000 348 9.0861 0.00000 349 9.1278 0.00000 350 9.2162 0.00000 351 9.2205 0.00000 352 9.2401 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0421 2.00000 2 -28.0421 2.00000 3 -27.6099 2.00000 4 -27.6098 2.00000 5 -27.5463 2.00000 6 -27.5462 2.00000 7 -27.5395 2.00000 8 -27.5395 2.00000 9 -23.5643 2.00000 10 -23.5550 2.00000 11 -23.4920 2.00000 12 -23.4888 2.00000 13 -23.0477 2.00000 14 -23.0423 2.00000 15 -22.9899 2.00000 16 -22.9850 2.00000 17 -20.0134 2.00000 18 -19.9950 2.00000 19 -19.8778 2.00000 20 -19.8502 2.00000 21 -19.8364 2.00000 22 -19.8285 2.00000 23 -19.7549 2.00000 24 -19.7486 2.00000 25 -19.6522 2.00000 26 -19.6389 2.00000 27 -19.6342 2.00000 28 -19.6318 2.00000 29 -19.5930 2.00000 30 -19.5835 2.00000 31 -19.5831 2.00000 32 -19.5716 2.00000 33 -19.5658 2.00000 34 -19.5173 2.00000 35 -19.5092 2.00000 36 -19.4892 2.00000 37 -19.3681 2.00000 38 -19.3484 2.00000 39 -19.3091 2.00000 40 -19.3086 2.00000 41 -19.3003 2.00000 42 -19.2843 2.00000 43 -19.2681 2.00000 44 -19.2506 2.00000 45 -19.2405 2.00000 46 -19.1938 2.00000 47 -19.1650 2.00000 48 -19.1568 2.00000 49 -19.1276 2.00000 50 -19.1058 2.00000 51 -18.9167 2.00000 52 -18.8748 2.00000 53 -18.8667 2.00000 54 -18.8621 2.00000 55 -18.8444 2.00000 56 -18.8157 2.00000 57 -18.8117 2.00000 58 -18.8108 2.00000 59 -18.7430 2.00000 60 -18.7278 2.00000 61 -18.6897 2.00000 62 -18.6731 2.00000 63 -13.4540 2.00000 64 -13.4536 2.00000 65 -12.9316 2.00000 66 -12.9262 2.00000 67 -12.8975 2.00000 68 -12.8971 2.00000 69 -12.7725 2.00000 70 -12.7683 2.00000 71 -11.5577 2.00000 72 -11.5572 2.00000 73 -11.5462 2.00000 74 -11.5444 2.00000 75 -11.5150 2.00000 76 -11.5144 2.00000 77 -11.1615 2.00000 78 -11.1529 2.00000 79 -11.1430 2.00000 80 -11.1356 2.00000 81 -11.1240 2.00000 82 -11.1224 2.00000 83 -11.1148 2.00000 84 -11.1077 2.00000 85 -11.0912 2.00000 86 -11.0886 2.00000 87 -11.0689 2.00000 88 -11.0642 2.00000 89 -11.0416 2.00000 90 -11.0401 2.00000 91 -11.0397 2.00000 92 -11.0364 2.00000 93 -11.0284 2.00000 94 -11.0260 2.00000 95 -9.5211 2.00000 96 -9.3329 2.00000 97 -9.2943 2.00000 98 -9.1156 2.00000 99 -9.0511 2.00000 100 -8.8493 2.00000 101 -8.8482 2.00000 102 -8.6991 2.00000 103 -8.0933 2.00000 104 -8.0354 2.00000 105 -7.8524 2.00000 106 -7.7480 2.00000 107 -7.7356 2.00000 108 -7.7272 2.00000 109 -7.7039 2.00000 110 -7.6420 2.00000 111 -7.6002 2.00000 112 -7.5353 2.00000 113 -7.4948 2.00000 114 -7.4729 2.00000 115 -7.4588 2.00000 116 -7.4404 2.00000 117 -7.3916 2.00000 118 -7.3477 2.00000 119 -7.3460 2.00000 120 -7.3136 2.00000 121 -7.2901 2.00000 122 -7.2354 2.00000 123 -7.1357 2.00000 124 -7.1100 2.00000 125 -7.0435 2.00000 126 -6.9458 2.00000 127 -6.9457 2.00000 128 -6.9429 2.00000 129 -6.7570 2.00000 130 -6.7556 2.00000 131 -6.6699 2.00000 132 -6.6456 2.00000 133 -6.6440 2.00000 134 -6.6294 2.00000 135 -6.5849 2.00000 136 -6.5240 2.00000 137 -6.4420 2.00000 138 -6.3441 2.00000 139 -6.2855 2.00000 140 -6.2743 2.00000 141 -6.2485 2.00000 142 -6.1727 2.00000 143 -6.1477 2.00000 144 -6.1005 2.00000 145 -5.9245 2.00000 146 -5.9075 2.00000 147 -5.7338 2.00000 148 -5.6809 2.00000 149 -5.4032 2.00000 150 -5.3339 2.00000 151 -5.1914 2.00000 152 -5.1724 2.00000 153 -5.0115 2.00000 154 -4.9131 2.00000 155 -4.8774 2.00000 156 -4.7741 2.00000 157 -4.7562 2.00000 158 -4.7025 2.00000 159 -4.6713 2.00000 160 -4.5972 2.00000 161 -4.5857 2.00000 162 -4.5793 2.00000 163 -4.4918 2.00000 164 -4.3948 2.00000 165 -4.3309 2.00000 166 -4.2894 2.00000 167 -4.2483 2.00000 168 -4.2179 2.00000 169 -3.8668 2.00000 170 -3.8607 2.00000 171 -3.8222 2.00000 172 -3.7500 2.00000 173 -3.6642 2.00000 174 -3.6435 2.00000 175 -3.5717 2.00000 176 -3.5201 2.00000 177 -3.4109 2.00000 178 -3.3797 2.00000 179 -3.3550 2.00000 180 -3.3141 2.00000 181 -3.2810 2.00000 182 -3.2801 2.00000 183 -3.2403 2.00000 184 -3.2315 2.00000 185 -3.2115 2.00000 186 -3.1908 2.00000 187 -3.1718 2.00000 188 -3.1670 2.00000 189 -3.1539 2.00000 190 -3.1519 2.00000 191 -3.0772 2.00000 192 -3.0736 2.00000 193 -3.0316 2.00000 194 -3.0091 2.00000 195 -2.9123 2.00000 196 -2.9011 2.00000 197 -2.8756 2.00000 198 -2.8563 2.00000 199 -2.8301 2.00000 200 -2.7775 2.00000 201 -2.7414 2.00000 202 -2.6885 2.00000 203 -2.5914 2.00000 204 -2.5804 2.00000 205 -2.5783 2.00000 206 -2.5782 2.00000 207 -2.5014 2.00000 208 -2.4943 2.00000 209 -2.3714 2.00000 210 -2.3592 2.00000 211 -2.3318 2.00000 212 -2.3142 2.00000 213 -2.2525 2.00000 214 -2.2462 2.00000 215 -2.2284 2.00000 216 -2.2027 2.00000 217 -2.1793 2.00000 218 -2.0908 2.00000 219 -1.9984 2.00000 220 -1.9810 2.00000 221 -1.9168 2.00000 222 -1.9163 2.00000 223 -1.8819 2.00000 224 -1.8017 2.00000 225 -1.7716 2.00000 226 -1.7692 2.00000 227 -1.7658 2.00000 228 -1.7641 2.00000 229 -1.5846 2.00000 230 -1.5787 2.00000 231 -1.5659 2.00000 232 -1.5593 2.00000 233 -1.5381 2.00000 234 -1.5069 2.00000 235 -1.4333 2.00000 236 -1.4054 2.00000 237 -1.3980 2.00000 238 -1.3458 2.00000 239 -1.3186 2.00000 240 -1.2823 2.00000 241 -1.2578 2.00000 242 -1.2546 2.00000 243 -1.2525 2.00000 244 -1.2459 2.00000 245 -1.2083 2.00000 246 -1.1889 2.00000 247 -1.1382 2.00000 248 -1.1309 2.00000 249 -1.1121 2.00000 250 -1.1036 2.00000 251 -1.0598 2.00000 252 -1.0465 2.00000 253 -1.0417 2.00000 254 -0.9975 2.00000 255 -0.9756 2.00000 256 -0.9743 2.00000 257 -0.9700 2.00000 258 -0.9656 2.00000 259 -0.9207 2.00000 260 -0.9143 2.00000 261 -0.8952 2.00000 262 -0.8857 2.00000 263 -0.8706 2.00000 264 -0.8660 2.00000 265 -0.8455 2.00000 266 -0.8206 2.00000 267 -0.7927 2.00000 268 -0.7548 2.00000 269 -0.7415 2.00000 270 -0.7167 2.00000 271 -0.7058 2.00000 272 -0.6672 2.00000 273 -0.6505 2.00000 274 -0.6345 2.00000 275 -0.5770 2.00000 276 -0.5583 2.00000 277 -0.5189 2.00000 278 -0.4953 2.00000 279 -0.3878 2.00000 280 -0.3516 2.00000 281 5.2120 0.00000 282 5.4597 0.00000 283 6.2198 0.00000 284 6.2276 0.00000 285 6.3568 0.00000 286 6.3711 0.00000 287 6.5858 0.00000 288 6.7260 0.00000 289 6.8034 0.00000 290 6.8694 0.00000 291 7.0406 0.00000 292 7.0845 0.00000 293 7.1168 0.00000 294 7.1367 0.00000 295 7.2157 0.00000 296 7.2688 0.00000 297 7.3457 0.00000 298 7.3797 0.00000 299 7.4492 0.00000 300 7.6029 0.00000 301 7.6107 0.00000 302 7.6205 0.00000 303 7.7245 0.00000 304 7.7443 0.00000 305 7.7824 0.00000 306 7.8520 0.00000 307 7.8678 0.00000 308 7.9439 0.00000 309 7.9757 0.00000 310 8.0047 0.00000 311 8.0220 0.00000 312 8.0285 0.00000 313 8.0675 0.00000 314 8.0735 0.00000 315 8.1048 0.00000 316 8.1114 0.00000 317 8.2003 0.00000 318 8.2327 0.00000 319 8.2351 0.00000 320 8.2758 0.00000 321 8.3140 0.00000 322 8.3248 0.00000 323 8.3395 0.00000 324 8.3689 0.00000 325 8.4955 0.00000 326 8.4994 0.00000 327 8.5188 0.00000 328 8.5307 0.00000 329 8.5354 0.00000 330 8.5647 0.00000 331 8.6295 0.00000 332 8.7289 0.00000 333 8.7372 0.00000 334 8.7629 0.00000 335 8.7642 0.00000 336 8.7738 0.00000 337 8.7938 0.00000 338 8.8627 0.00000 339 8.8946 0.00000 340 8.9063 0.00000 341 8.9233 0.00000 342 8.9315 0.00000 343 8.9928 0.00000 344 8.9995 0.00000 345 9.0216 0.00000 346 9.1044 0.00000 347 9.1114 0.00000 348 9.1277 0.00000 349 9.1318 0.00000 350 9.1488 0.00000 351 9.2263 0.00000 352 9.2353 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0421 2.00000 2 -28.0421 2.00000 3 -27.6098 2.00000 4 -27.6098 2.00000 5 -27.5462 2.00000 6 -27.5462 2.00000 7 -27.5395 2.00000 8 -27.5395 2.00000 9 -23.5636 2.00000 10 -23.5558 2.00000 11 -23.4928 2.00000 12 -23.4880 2.00000 13 -23.0483 2.00000 14 -23.0418 2.00000 15 -22.9893 2.00000 16 -22.9856 2.00000 17 -20.0125 2.00000 18 -19.9962 2.00000 19 -19.8761 2.00000 20 -19.8548 2.00000 21 -19.8357 2.00000 22 -19.8258 2.00000 23 -19.7525 2.00000 24 -19.7523 2.00000 25 -19.6490 2.00000 26 -19.6389 2.00000 27 -19.6382 2.00000 28 -19.6302 2.00000 29 -19.5989 2.00000 30 -19.5847 2.00000 31 -19.5834 2.00000 32 -19.5680 2.00000 33 -19.5639 2.00000 34 -19.5142 2.00000 35 -19.5134 2.00000 36 -19.4886 2.00000 37 -19.3657 2.00000 38 -19.3507 2.00000 39 -19.3135 2.00000 40 -19.3048 2.00000 41 -19.2995 2.00000 42 -19.2847 2.00000 43 -19.2678 2.00000 44 -19.2550 2.00000 45 -19.2353 2.00000 46 -19.1965 2.00000 47 -19.1703 2.00000 48 -19.1506 2.00000 49 -19.1223 2.00000 50 -19.1109 2.00000 51 -18.9175 2.00000 52 -18.8747 2.00000 53 -18.8667 2.00000 54 -18.8623 2.00000 55 -18.8448 2.00000 56 -18.8152 2.00000 57 -18.8113 2.00000 58 -18.8109 2.00000 59 -18.7429 2.00000 60 -18.7281 2.00000 61 -18.6899 2.00000 62 -18.6730 2.00000 63 -13.4541 2.00000 64 -13.4535 2.00000 65 -12.9293 2.00000 66 -12.9286 2.00000 67 -12.8974 2.00000 68 -12.8970 2.00000 69 -12.7703 2.00000 70 -12.7702 2.00000 71 -11.5579 2.00000 72 -11.5574 2.00000 73 -11.5457 2.00000 74 -11.5449 2.00000 75 -11.5148 2.00000 76 -11.5146 2.00000 77 -11.1584 2.00000 78 -11.1583 2.00000 79 -11.1395 2.00000 80 -11.1391 2.00000 81 -11.1197 2.00000 82 -11.1190 2.00000 83 -11.1157 2.00000 84 -11.1144 2.00000 85 -11.0890 2.00000 86 -11.0889 2.00000 87 -11.0668 2.00000 88 -11.0666 2.00000 89 -11.0407 2.00000 90 -11.0405 2.00000 91 -11.0388 2.00000 92 -11.0386 2.00000 93 -11.0271 2.00000 94 -11.0268 2.00000 95 -9.5208 2.00000 96 -9.3328 2.00000 97 -9.2932 2.00000 98 -9.1186 2.00000 99 -9.0420 2.00000 100 -8.8615 2.00000 101 -8.8479 2.00000 102 -8.6949 2.00000 103 -8.0844 2.00000 104 -8.0427 2.00000 105 -7.8484 2.00000 106 -7.7592 2.00000 107 -7.7525 2.00000 108 -7.7102 2.00000 109 -7.6936 2.00000 110 -7.6128 2.00000 111 -7.5967 2.00000 112 -7.5897 2.00000 113 -7.5227 2.00000 114 -7.4656 2.00000 115 -7.4442 2.00000 116 -7.4024 2.00000 117 -7.3794 2.00000 118 -7.3776 2.00000 119 -7.3412 2.00000 120 -7.3145 2.00000 121 -7.2775 2.00000 122 -7.2343 2.00000 123 -7.1447 2.00000 124 -7.0987 2.00000 125 -7.0789 2.00000 126 -6.9376 2.00000 127 -6.9313 2.00000 128 -6.9167 2.00000 129 -6.8026 2.00000 130 -6.7518 2.00000 131 -6.7002 2.00000 132 -6.6751 2.00000 133 -6.6195 2.00000 134 -6.5995 2.00000 135 -6.5739 2.00000 136 -6.5366 2.00000 137 -6.4239 2.00000 138 -6.3153 2.00000 139 -6.3100 2.00000 140 -6.2712 2.00000 141 -6.2535 2.00000 142 -6.1653 2.00000 143 -6.1626 2.00000 144 -6.0997 2.00000 145 -5.9238 2.00000 146 -5.9072 2.00000 147 -5.7181 2.00000 148 -5.6983 2.00000 149 -5.3762 2.00000 150 -5.3431 2.00000 151 -5.2025 2.00000 152 -5.1898 2.00000 153 -4.9740 2.00000 154 -4.9684 2.00000 155 -4.8150 2.00000 156 -4.7884 2.00000 157 -4.7349 2.00000 158 -4.7283 2.00000 159 -4.6604 2.00000 160 -4.6158 2.00000 161 -4.5890 2.00000 162 -4.5734 2.00000 163 -4.4571 2.00000 164 -4.4449 2.00000 165 -4.3305 2.00000 166 -4.2962 2.00000 167 -4.2551 2.00000 168 -4.2104 2.00000 169 -3.8749 2.00000 170 -3.8596 2.00000 171 -3.8238 2.00000 172 -3.7423 2.00000 173 -3.6548 2.00000 174 -3.6533 2.00000 175 -3.5671 2.00000 176 -3.5111 2.00000 177 -3.3993 2.00000 178 -3.3944 2.00000 179 -3.3414 2.00000 180 -3.3222 2.00000 181 -3.3043 2.00000 182 -3.2728 2.00000 183 -3.2604 2.00000 184 -3.2358 2.00000 185 -3.2247 2.00000 186 -3.1804 2.00000 187 -3.1744 2.00000 188 -3.1494 2.00000 189 -3.1334 2.00000 190 -3.1305 2.00000 191 -3.0911 2.00000 192 -3.0568 2.00000 193 -3.0361 2.00000 194 -3.0121 2.00000 195 -2.9132 2.00000 196 -2.8779 2.00000 197 -2.8647 2.00000 198 -2.8579 2.00000 199 -2.7949 2.00000 200 -2.7901 2.00000 201 -2.7481 2.00000 202 -2.7418 2.00000 203 -2.5960 2.00000 204 -2.5950 2.00000 205 -2.5795 2.00000 206 -2.5651 2.00000 207 -2.5001 2.00000 208 -2.4937 2.00000 209 -2.3609 2.00000 210 -2.3296 2.00000 211 -2.3295 2.00000 212 -2.3194 2.00000 213 -2.2670 2.00000 214 -2.2588 2.00000 215 -2.2089 2.00000 216 -2.2076 2.00000 217 -2.1894 2.00000 218 -2.1078 2.00000 219 -2.0012 2.00000 220 -1.9885 2.00000 221 -1.9112 2.00000 222 -1.9031 2.00000 223 -1.8879 2.00000 224 -1.7961 2.00000 225 -1.7861 2.00000 226 -1.7805 2.00000 227 -1.7720 2.00000 228 -1.7589 2.00000 229 -1.5950 2.00000 230 -1.5752 2.00000 231 -1.5660 2.00000 232 -1.5542 2.00000 233 -1.5094 2.00000 234 -1.5033 2.00000 235 -1.4380 2.00000 236 -1.4033 2.00000 237 -1.4028 2.00000 238 -1.3538 2.00000 239 -1.3189 2.00000 240 -1.2728 2.00000 241 -1.2582 2.00000 242 -1.2532 2.00000 243 -1.2486 2.00000 244 -1.2453 2.00000 245 -1.2063 2.00000 246 -1.1836 2.00000 247 -1.1636 2.00000 248 -1.1261 2.00000 249 -1.1241 2.00000 250 -1.0900 2.00000 251 -1.0637 2.00000 252 -1.0620 2.00000 253 -1.0384 2.00000 254 -0.9972 2.00000 255 -0.9778 2.00000 256 -0.9711 2.00000 257 -0.9634 2.00000 258 -0.9530 2.00000 259 -0.9420 2.00000 260 -0.9275 2.00000 261 -0.8860 2.00000 262 -0.8750 2.00000 263 -0.8637 2.00000 264 -0.8582 2.00000 265 -0.8220 2.00000 266 -0.8193 2.00000 267 -0.7946 2.00000 268 -0.7479 2.00000 269 -0.7409 2.00000 270 -0.7148 2.00000 271 -0.7096 2.00000 272 -0.6649 2.00000 273 -0.6597 2.00000 274 -0.6502 2.00000 275 -0.5783 2.00000 276 -0.5655 2.00000 277 -0.5613 2.00000 278 -0.4331 2.00000 279 -0.3924 2.00000 280 -0.3746 2.00000 281 5.3969 0.00000 282 5.6793 0.00000 283 5.7735 0.00000 284 5.8754 0.00000 285 6.4262 0.00000 286 6.4605 0.00000 287 6.5706 0.00000 288 6.6948 0.00000 289 6.8018 0.00000 290 6.8955 0.00000 291 7.1026 0.00000 292 7.1239 0.00000 293 7.1328 0.00000 294 7.2319 0.00000 295 7.2557 0.00000 296 7.3994 0.00000 297 7.4049 0.00000 298 7.4860 0.00000 299 7.4886 0.00000 300 7.5576 0.00000 301 7.5839 0.00000 302 7.6564 0.00000 303 7.6784 0.00000 304 7.7825 0.00000 305 7.8182 0.00000 306 7.8476 0.00000 307 7.8536 0.00000 308 7.8832 0.00000 309 7.9241 0.00000 310 7.9506 0.00000 311 7.9916 0.00000 312 7.9963 0.00000 313 8.0562 0.00000 314 8.0961 0.00000 315 8.1064 0.00000 316 8.1092 0.00000 317 8.1528 0.00000 318 8.1595 0.00000 319 8.2444 0.00000 320 8.2501 0.00000 321 8.3498 0.00000 322 8.3609 0.00000 323 8.3859 0.00000 324 8.3996 0.00000 325 8.4262 0.00000 326 8.4571 0.00000 327 8.4956 0.00000 328 8.5131 0.00000 329 8.5503 0.00000 330 8.5603 0.00000 331 8.6085 0.00000 332 8.6458 0.00000 333 8.6622 0.00000 334 8.7250 0.00000 335 8.7606 0.00000 336 8.7681 0.00000 337 8.8089 0.00000 338 8.8323 0.00000 339 8.8848 0.00000 340 8.9242 0.00000 341 8.9335 0.00000 342 8.9879 0.00000 343 9.0094 0.00000 344 9.0141 0.00000 345 9.0812 0.00000 346 9.0817 0.00000 347 9.1214 0.00000 348 9.1284 0.00000 349 9.1687 0.00000 350 9.1893 0.00000 351 9.2083 0.00000 352 9.2463 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0421 2.00000 2 -28.0421 2.00000 3 -27.6099 2.00000 4 -27.6098 2.00000 5 -27.5463 2.00000 6 -27.5462 2.00000 7 -27.5395 2.00000 8 -27.5395 2.00000 9 -23.5628 2.00000 10 -23.5565 2.00000 11 -23.4937 2.00000 12 -23.4872 2.00000 13 -23.0489 2.00000 14 -23.0412 2.00000 15 -22.9888 2.00000 16 -22.9862 2.00000 17 -20.0145 2.00000 18 -19.9938 2.00000 19 -19.8778 2.00000 20 -19.8505 2.00000 21 -19.8351 2.00000 22 -19.8284 2.00000 23 -19.7536 2.00000 24 -19.7521 2.00000 25 -19.6480 2.00000 26 -19.6419 2.00000 27 -19.6384 2.00000 28 -19.6292 2.00000 29 -19.5968 2.00000 30 -19.5870 2.00000 31 -19.5835 2.00000 32 -19.5664 2.00000 33 -19.5639 2.00000 34 -19.5156 2.00000 35 -19.5135 2.00000 36 -19.4877 2.00000 37 -19.3621 2.00000 38 -19.3526 2.00000 39 -19.3196 2.00000 40 -19.3011 2.00000 41 -19.2980 2.00000 42 -19.2849 2.00000 43 -19.2667 2.00000 44 -19.2589 2.00000 45 -19.2303 2.00000 46 -19.2003 2.00000 47 -19.1739 2.00000 48 -19.1427 2.00000 49 -19.1194 2.00000 50 -19.1165 2.00000 51 -18.9168 2.00000 52 -18.8758 2.00000 53 -18.8666 2.00000 54 -18.8628 2.00000 55 -18.8453 2.00000 56 -18.8146 2.00000 57 -18.8110 2.00000 58 -18.8108 2.00000 59 -18.7426 2.00000 60 -18.7284 2.00000 61 -18.6903 2.00000 62 -18.6729 2.00000 63 -13.4546 2.00000 64 -13.4530 2.00000 65 -12.9307 2.00000 66 -12.9272 2.00000 67 -12.8984 2.00000 68 -12.8958 2.00000 69 -12.7725 2.00000 70 -12.7680 2.00000 71 -11.5581 2.00000 72 -11.5575 2.00000 73 -11.5470 2.00000 74 -11.5436 2.00000 75 -11.5148 2.00000 76 -11.5145 2.00000 77 -11.1613 2.00000 78 -11.1532 2.00000 79 -11.1434 2.00000 80 -11.1351 2.00000 81 -11.1234 2.00000 82 -11.1232 2.00000 83 -11.1142 2.00000 84 -11.1091 2.00000 85 -11.0921 2.00000 86 -11.0883 2.00000 87 -11.0691 2.00000 88 -11.0638 2.00000 89 -11.0419 2.00000 90 -11.0409 2.00000 91 -11.0393 2.00000 92 -11.0361 2.00000 93 -11.0283 2.00000 94 -11.0256 2.00000 95 -9.5198 2.00000 96 -9.3330 2.00000 97 -9.2914 2.00000 98 -9.1220 2.00000 99 -9.0345 2.00000 100 -8.8624 2.00000 101 -8.8584 2.00000 102 -8.6898 2.00000 103 -8.0922 2.00000 104 -8.0278 2.00000 105 -7.8472 2.00000 106 -7.7874 2.00000 107 -7.7437 2.00000 108 -7.7073 2.00000 109 -7.6858 2.00000 110 -7.6378 2.00000 111 -7.6082 2.00000 112 -7.5223 2.00000 113 -7.5105 2.00000 114 -7.4832 2.00000 115 -7.4574 2.00000 116 -7.4303 2.00000 117 -7.3727 2.00000 118 -7.3603 2.00000 119 -7.3355 2.00000 120 -7.3322 2.00000 121 -7.2756 2.00000 122 -7.2139 2.00000 123 -7.1695 2.00000 124 -7.1189 2.00000 125 -7.0403 2.00000 126 -6.9315 2.00000 127 -6.9254 2.00000 128 -6.9235 2.00000 129 -6.8250 2.00000 130 -6.7614 2.00000 131 -6.6715 2.00000 132 -6.6626 2.00000 133 -6.6577 2.00000 134 -6.6358 2.00000 135 -6.5467 2.00000 136 -6.5211 2.00000 137 -6.4147 2.00000 138 -6.3165 2.00000 139 -6.3070 2.00000 140 -6.2704 2.00000 141 -6.2527 2.00000 142 -6.1921 2.00000 143 -6.1425 2.00000 144 -6.0985 2.00000 145 -5.9404 2.00000 146 -5.8851 2.00000 147 -5.7201 2.00000 148 -5.7073 2.00000 149 -5.3881 2.00000 150 -5.2884 2.00000 151 -5.2396 2.00000 152 -5.1859 2.00000 153 -4.9994 2.00000 154 -4.9581 2.00000 155 -4.8533 2.00000 156 -4.7534 2.00000 157 -4.7395 2.00000 158 -4.6734 2.00000 159 -4.6604 2.00000 160 -4.6346 2.00000 161 -4.6019 2.00000 162 -4.5608 2.00000 163 -4.5047 2.00000 164 -4.4268 2.00000 165 -4.3235 2.00000 166 -4.3054 2.00000 167 -4.2517 2.00000 168 -4.2141 2.00000 169 -3.8766 2.00000 170 -3.8543 2.00000 171 -3.8328 2.00000 172 -3.7386 2.00000 173 -3.6614 2.00000 174 -3.6573 2.00000 175 -3.5244 2.00000 176 -3.5054 2.00000 177 -3.4185 2.00000 178 -3.3948 2.00000 179 -3.3420 2.00000 180 -3.3083 2.00000 181 -3.3019 2.00000 182 -3.2825 2.00000 183 -3.2772 2.00000 184 -3.2340 2.00000 185 -3.2127 2.00000 186 -3.1859 2.00000 187 -3.1561 2.00000 188 -3.1365 2.00000 189 -3.1316 2.00000 190 -3.1149 2.00000 191 -3.1029 2.00000 192 -3.0823 2.00000 193 -3.0407 2.00000 194 -3.0263 2.00000 195 -2.9197 2.00000 196 -2.9151 2.00000 197 -2.8543 2.00000 198 -2.8201 2.00000 199 -2.7746 2.00000 200 -2.7717 2.00000 201 -2.7563 2.00000 202 -2.7464 2.00000 203 -2.6083 2.00000 204 -2.5963 2.00000 205 -2.5786 2.00000 206 -2.5590 2.00000 207 -2.4906 2.00000 208 -2.4843 2.00000 209 -2.3999 2.00000 210 -2.3287 2.00000 211 -2.3237 2.00000 212 -2.3033 2.00000 213 -2.2800 2.00000 214 -2.2488 2.00000 215 -2.2267 2.00000 216 -2.1911 2.00000 217 -2.1737 2.00000 218 -2.1239 2.00000 219 -2.0098 2.00000 220 -1.9758 2.00000 221 -1.9217 2.00000 222 -1.9041 2.00000 223 -1.8917 2.00000 224 -1.8221 2.00000 225 -1.7796 2.00000 226 -1.7743 2.00000 227 -1.7710 2.00000 228 -1.7699 2.00000 229 -1.5860 2.00000 230 -1.5666 2.00000 231 -1.5666 2.00000 232 -1.5630 2.00000 233 -1.5015 2.00000 234 -1.4931 2.00000 235 -1.4271 2.00000 236 -1.4040 2.00000 237 -1.4021 2.00000 238 -1.3356 2.00000 239 -1.3114 2.00000 240 -1.3006 2.00000 241 -1.2828 2.00000 242 -1.2794 2.00000 243 -1.2635 2.00000 244 -1.2311 2.00000 245 -1.2145 2.00000 246 -1.2104 2.00000 247 -1.1545 2.00000 248 -1.1402 2.00000 249 -1.1080 2.00000 250 -1.0692 2.00000 251 -1.0651 2.00000 252 -1.0349 2.00000 253 -1.0316 2.00000 254 -0.9811 2.00000 255 -0.9761 2.00000 256 -0.9760 2.00000 257 -0.9454 2.00000 258 -0.9317 2.00000 259 -0.9178 2.00000 260 -0.9163 2.00000 261 -0.9100 2.00000 262 -0.9097 2.00000 263 -0.8970 2.00000 264 -0.8674 2.00000 265 -0.8313 2.00000 266 -0.7978 2.00000 267 -0.7905 2.00000 268 -0.7460 2.00000 269 -0.7255 2.00000 270 -0.7035 2.00000 271 -0.7024 2.00000 272 -0.6893 2.00000 273 -0.6604 2.00000 274 -0.6501 2.00000 275 -0.5886 2.00000 276 -0.5634 2.00000 277 -0.5581 2.00000 278 -0.4701 2.00000 279 -0.3811 2.00000 280 -0.3541 2.00000 281 5.4906 0.00000 282 5.7132 0.00000 283 5.9296 0.00000 284 5.9327 0.00000 285 6.0743 0.00000 286 6.2152 0.00000 287 6.3497 0.00000 288 6.7295 0.00000 289 6.9830 0.00000 290 6.9918 0.00000 291 7.1491 0.00000 292 7.1694 0.00000 293 7.2328 0.00000 294 7.2507 0.00000 295 7.3472 0.00000 296 7.3849 0.00000 297 7.4280 0.00000 298 7.4551 0.00000 299 7.4891 0.00000 300 7.5906 0.00000 301 7.6369 0.00000 302 7.6453 0.00000 303 7.7290 0.00000 304 7.7449 0.00000 305 7.7847 0.00000 306 7.8152 0.00000 307 7.8624 0.00000 308 7.8956 0.00000 309 7.9255 0.00000 310 7.9333 0.00000 311 7.9805 0.00000 312 8.0137 0.00000 313 8.0325 0.00000 314 8.0769 0.00000 315 8.1318 0.00000 316 8.1399 0.00000 317 8.1740 0.00000 318 8.1962 0.00000 319 8.2032 0.00000 320 8.2339 0.00000 321 8.2716 0.00000 322 8.2873 0.00000 323 8.3473 0.00000 324 8.3483 0.00000 325 8.3972 0.00000 326 8.4152 0.00000 327 8.4783 0.00000 328 8.5377 0.00000 329 8.5474 0.00000 330 8.6523 0.00000 331 8.6621 0.00000 332 8.7025 0.00000 333 8.7188 0.00000 334 8.7295 0.00000 335 8.7679 0.00000 336 8.7874 0.00000 337 8.7982 0.00000 338 8.8383 0.00000 339 8.8884 0.00000 340 8.9307 0.00000 341 8.9359 0.00000 342 8.9381 0.00000 343 8.9592 0.00000 344 9.0081 0.00000 345 9.0300 0.00000 346 9.0562 0.00000 347 9.1527 0.00000 348 9.1744 0.00000 349 9.1860 0.00000 350 9.1986 0.00000 351 9.2320 0.00000 352 9.2647 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.139 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.139 -2.153 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.741 -0.000 -0.000 -16.494 -0.000 -0.000 -0.001 -0.001 -0.000 -16.743 0.001 -0.000 -16.496 0.001 -0.001 -0.001 -0.000 0.001 -16.742 -0.000 0.001 -16.496 -0.000 -0.000 -16.494 -0.000 -0.000 -16.245 -0.000 -0.000 -0.001 -0.001 -0.000 -16.496 0.001 -0.000 -16.246 0.001 -0.001 -0.001 -0.000 0.001 -16.496 -0.000 0.001 -16.246 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.024 0.000 0.019 0.025 0.000 0.000 0.000 -0.000 0.000 -0.006 0.221 0.000 0.091 0.022 0.000 -0.079 -0.009 0.000 0.000 0.002 -0.001 -0.001 0.000 0.000 3.357 0.000 0.000 -1.331 0.000 0.000 0.033 0.012 0.000 0.000 0.000 -0.019 0.091 0.000 3.280 -0.002 0.000 -1.279 0.009 0.000 0.000 0.035 -0.016 -0.008 -0.024 0.022 0.000 -0.002 3.267 0.000 0.009 -1.261 0.000 0.000 -0.021 -0.011 -0.006 0.000 0.000 -1.331 0.000 0.000 1.317 0.000 0.000 -0.026 -0.010 0.000 0.000 0.000 0.019 -0.079 0.000 -1.279 0.009 0.000 1.286 -0.015 0.000 0.000 -0.028 0.016 0.007 0.025 -0.009 0.000 0.009 -1.261 0.000 -0.015 1.265 0.000 0.000 0.017 0.010 0.007 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.012 0.000 0.000 -0.010 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.002 0.000 0.035 -0.021 0.000 -0.028 0.017 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.016 -0.011 0.000 0.016 0.010 0.000 0.000 0.002 0.003 -0.000 0.000 -0.001 0.000 -0.008 -0.006 0.000 0.007 0.007 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2989325 Edisp (eV): -12.62991 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.76247 1157.76247 1157.76247 Ewald -5292.35193 -8279.36032 -7385.93944 -0.00000 -0.00000 433.56854 Hartree 5934.48050 3875.57725 4303.77551 0.00000 0.00006 285.69434 E(xc) -2509.51703 -2513.88949 -2511.41924 0.00014 0.00002 1.23816 Local -8926.79341 -4078.50324 -5226.52938 0.00168 -0.00006 -690.85344 n-local -688.52119 -696.35636 -689.49613 -0.01479 -0.00004 -1.26142 augment 157.12998 169.46883 157.26226 -0.00056 -0.00006 -1.16075 Kinetic 10180.83850 10378.73028 10208.35214 0.06234 0.00005 -26.80933 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.74305 -14.61016 -13.50073 -0.00000 0.00000 0.30897 ------------------------------------------------------------------------------------- Total -0.71515 -1.18074 0.26746 0.00000 0.00000 0.72508 in kB -0.76825 -1.26840 0.28732 0.00000 0.00000 0.77891 external pressure = -0.58 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1491.44 direct lattice vectors reciprocal lattice vectors 19.706761572 0.000000000 -0.120208118 0.050772475 -0.062382131 0.004667412 9.853380786 8.015115735 -0.060104059 0.000000000 0.124764262 0.000000000 -0.868504472 0.000000000 9.447659158 0.000646008 0.000000000 0.105905711 length of vectors 19.707128193 12.701763880 9.487495117 0.080567731 0.124764262 0.105907681 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.565E-05 0.540E+02 0.130E+03 -.139E-10 -.546E+02 0.573E+00 0.000E+00 0.530E+00 -.325E-02 0.445E-06 0.176E-02 0.130E+03 -.565E-05 -.540E+02 -.130E+03 0.775E-11 0.546E+02 -.573E+00 0.000E+00 -.530E+00 0.325E-02 -.445E-06 -.176E-02 -.131E+03 -.513E-05 0.517E+02 0.130E+03 0.751E-11 -.522E+02 0.936E+00 0.000E+00 0.512E+00 0.425E-02 -.292E-06 0.335E-03 0.131E+03 0.513E-05 -.517E+02 -.130E+03 -.113E-11 0.522E+02 -.936E+00 0.000E+00 -.512E+00 -.425E-02 0.292E-06 -.335E-03 -.329E+02 -.766E+02 -.658E+02 0.324E+02 0.759E+02 0.664E+02 0.427E+00 0.636E+00 -.501E+00 -.216E-02 0.174E-02 -.404E-02 0.329E+02 -.766E+02 0.658E+02 -.324E+02 0.759E+02 -.664E+02 -.427E+00 0.636E+00 0.501E+00 0.216E-02 0.174E-02 0.404E-02 0.329E+02 0.766E+02 0.658E+02 -.324E+02 -.759E+02 -.664E+02 -.427E+00 -.636E+00 0.501E+00 0.216E-02 -.174E-02 0.404E-02 -.329E+02 0.766E+02 -.658E+02 0.324E+02 -.759E+02 0.664E+02 0.427E+00 -.636E+00 -.501E+00 -.216E-02 -.174E-02 -.404E-02 -.705E-12 -.329E-13 -.206E-11 -.294E-11 -.295E-12 -.427E-11 -.126E-27 0.000E+00 0.404E-27 -.755E-13 0.202E-12 0.838E-12 -.328E-14 0.155E-12 0.664E-13 -.285E-11 -.623E-11 0.231E-11 0.353E-27 0.000E+00 0.000E+00 0.526E-13 0.463E-12 -.265E-12 -.562E-13 -.456E-13 -.196E-13 -.671E-12 -.290E-11 0.494E-11 0.227E-27 0.000E+00 0.000E+00 -.907E-13 -.144E-12 0.659E-12 -.429E-12 -.330E-12 0.189E-11 0.375E-11 0.195E-11 -.524E-12 -.252E-28 0.000E+00 -.202E-27 -.110E-12 0.144E-12 0.390E-12 -.241E+01 0.293E+01 0.659E+01 0.233E+01 -.287E+01 -.724E+01 0.107E+00 -.691E-01 0.635E+00 -.131E-03 0.103E-02 0.128E-02 0.241E+01 0.293E+01 -.659E+01 -.233E+01 -.287E+01 0.724E+01 -.107E+00 -.691E-01 -.635E+00 0.131E-03 0.103E-02 -.128E-02 0.241E+01 -.293E+01 -.659E+01 -.233E+01 0.287E+01 0.724E+01 -.107E+00 0.691E-01 -.635E+00 0.131E-03 -.103E-02 -.128E-02 -.241E+01 -.293E+01 0.659E+01 0.233E+01 0.287E+01 -.724E+01 0.107E+00 0.691E-01 0.635E+00 -.131E-03 -.103E-02 0.128E-02 -.606E+02 -.182E+01 -.138E+01 0.597E+02 0.292E+00 0.252E+01 0.104E+01 0.167E+01 -.122E+01 -.151E-02 0.737E-03 -.628E-04 0.606E+02 -.182E+01 0.138E+01 -.597E+02 0.292E+00 -.252E+01 -.104E+01 0.167E+01 0.122E+01 0.151E-02 0.737E-03 0.623E-04 0.606E+02 0.182E+01 0.138E+01 -.597E+02 -.292E+00 -.252E+01 -.104E+01 -.167E+01 0.122E+01 0.151E-02 -.737E-03 0.628E-04 -.606E+02 0.182E+01 -.138E+01 0.597E+02 -.292E+00 0.252E+01 0.104E+01 -.167E+01 -.122E+01 -.151E-02 -.737E-03 -.623E-04 0.407E+02 0.478E+01 0.922E+01 -.430E+02 -.427E+01 -.869E+01 0.214E+01 -.543E+00 -.543E+00 -.246E-03 0.293E-02 -.188E-03 -.407E+02 0.478E+01 -.922E+01 0.430E+02 -.427E+01 0.869E+01 -.214E+01 -.543E+00 0.543E+00 0.245E-03 0.293E-02 0.188E-03 -.407E+02 -.478E+01 -.922E+01 0.430E+02 0.427E+01 0.869E+01 -.214E+01 0.543E+00 0.543E+00 0.246E-03 -.293E-02 0.188E-03 0.407E+02 -.478E+01 0.922E+01 -.430E+02 0.427E+01 -.869E+01 0.214E+01 0.543E+00 -.543E+00 -.245E-03 -.293E-02 -.188E-03 0.243E+02 -.425E-05 -.564E+02 -.247E+02 0.682E-11 0.567E+02 0.479E+00 0.542E-19 -.282E+00 0.362E-02 -.281E-06 0.135E-02 -.243E+02 0.425E-05 0.564E+02 0.247E+02 -.938E-11 -.567E+02 -.479E+00 -.542E-19 0.282E+00 -.362E-02 0.281E-06 -.135E-02 0.270E+02 -.174E-05 0.805E+02 -.274E+02 -.345E-11 -.811E+02 0.397E+00 0.000E+00 0.665E+00 0.817E-03 -.381E-06 -.469E-02 -.270E+02 0.174E-05 -.805E+02 0.274E+02 -.157E-12 0.811E+02 -.397E+00 0.000E+00 -.665E+00 -.817E-03 0.381E-06 0.469E-02 0.219E+02 -.814E+02 0.318E+02 -.221E+02 0.816E+02 -.322E+02 0.204E+00 -.165E+00 0.342E+00 -.177E-02 -.465E-04 0.214E-02 -.219E+02 -.814E+02 -.318E+02 0.221E+02 0.816E+02 0.322E+02 -.204E+00 -.165E+00 -.342E+00 0.177E-02 -.468E-04 -.214E-02 -.219E+02 0.814E+02 -.318E+02 0.221E+02 -.816E+02 0.322E+02 -.204E+00 0.165E+00 -.342E+00 0.177E-02 0.465E-04 -.214E-02 0.219E+02 0.814E+02 0.318E+02 -.221E+02 -.816E+02 -.322E+02 0.204E+00 0.165E+00 0.342E+00 -.177E-02 0.468E-04 0.214E-02 0.312E+02 -.209E+03 0.969E+02 -.410E+02 0.244E+03 -.117E+03 0.986E+01 -.350E+02 0.197E+02 -.798E-04 0.274E-02 -.167E-02 -.312E+02 -.209E+03 -.969E+02 0.410E+02 0.244E+03 0.117E+03 -.986E+01 -.350E+02 -.197E+02 0.797E-04 0.274E-02 0.167E-02 -.312E+02 0.209E+03 -.969E+02 0.410E+02 -.244E+03 0.117E+03 -.986E+01 0.350E+02 -.197E+02 0.798E-04 -.274E-02 0.167E-02 0.312E+02 0.209E+03 0.969E+02 -.410E+02 -.244E+03 -.117E+03 0.986E+01 0.350E+02 0.197E+02 -.797E-04 -.274E-02 -.167E-02 0.132E+00 0.223E+03 0.122E+03 -.931E+01 -.258E+03 -.144E+03 0.919E+01 0.353E+02 0.224E+02 -.134E-02 0.182E-02 0.311E-02 -.132E+00 0.223E+03 -.122E+03 0.931E+01 -.258E+03 0.144E+03 -.919E+01 0.353E+02 -.224E+02 0.134E-02 0.182E-02 -.311E-02 -.132E+00 -.223E+03 -.122E+03 0.931E+01 0.258E+03 0.144E+03 -.919E+01 -.353E+02 -.224E+02 0.134E-02 -.182E-02 -.311E-02 0.132E+00 -.223E+03 0.122E+03 -.931E+01 0.258E+03 -.144E+03 0.919E+01 -.353E+02 0.224E+02 -.134E-02 -.182E-02 0.311E-02 0.326E+02 0.306E-01 -.244E+03 -.470E+02 -.736E+00 0.286E+03 0.144E+02 0.672E+00 -.421E+02 -.540E-03 0.226E-02 -.233E-02 -.326E+02 0.306E-01 0.244E+03 0.470E+02 -.736E+00 -.286E+03 -.144E+02 0.672E+00 0.421E+02 0.540E-03 0.226E-02 0.233E-02 -.326E+02 -.306E-01 0.244E+03 0.470E+02 0.736E+00 -.286E+03 -.144E+02 -.672E+00 0.421E+02 0.540E-03 -.226E-02 0.233E-02 0.326E+02 -.306E-01 -.244E+03 -.470E+02 0.736E+00 0.286E+03 0.144E+02 -.672E+00 -.421E+02 -.540E-03 -.226E-02 -.233E-02 -.151E+02 -.203E+03 0.108E+03 0.696E+01 0.237E+03 -.126E+03 0.820E+01 -.339E+02 0.177E+02 -.170E-02 0.156E-02 0.746E-03 0.151E+02 -.203E+03 -.108E+03 -.696E+01 0.237E+03 0.126E+03 -.820E+01 -.339E+02 -.177E+02 0.170E-02 0.156E-02 -.746E-03 0.151E+02 0.203E+03 -.108E+03 -.696E+01 -.237E+03 0.126E+03 -.820E+01 0.339E+02 -.177E+02 0.170E-02 -.156E-02 -.746E-03 -.151E+02 0.203E+03 0.108E+03 0.696E+01 -.237E+03 -.126E+03 0.820E+01 0.339E+02 0.177E+02 -.170E-02 -.156E-02 0.746E-03 0.216E+02 0.197E+03 0.108E+03 -.323E+02 -.230E+03 -.126E+03 0.108E+02 0.337E+02 0.181E+02 0.136E-02 0.208E-02 0.933E-03 -.216E+02 0.197E+03 -.108E+03 0.323E+02 -.230E+03 0.126E+03 -.108E+02 0.337E+02 -.181E+02 -.136E-02 0.208E-02 -.932E-03 -.216E+02 -.197E+03 -.108E+03 0.323E+02 0.230E+03 0.126E+03 -.108E+02 -.337E+02 -.181E+02 -.136E-02 -.208E-02 -.933E-03 0.216E+02 -.197E+03 0.108E+03 -.323E+02 0.230E+03 -.126E+03 0.108E+02 -.337E+02 0.181E+02 0.136E-02 -.208E-02 0.932E-03 0.355E+02 0.480E-01 -.213E+03 -.474E+02 0.132E+01 0.251E+03 0.119E+02 -.135E+01 -.382E+02 0.538E-03 0.380E-02 0.348E-02 -.355E+02 0.480E-01 0.213E+03 0.474E+02 0.132E+01 -.251E+03 -.119E+02 -.135E+01 0.382E+02 -.539E-03 0.380E-02 -.348E-02 -.355E+02 -.480E-01 0.213E+03 0.474E+02 -.132E+01 -.251E+03 -.119E+02 0.135E+01 0.382E+02 -.538E-03 -.380E-02 -.348E-02 0.355E+02 -.480E-01 -.213E+03 -.474E+02 -.132E+01 0.251E+03 0.119E+02 0.135E+01 -.382E+02 0.539E-03 -.380E-02 0.348E-02 -.250E+03 -.488E+02 -.916E+01 0.290E+03 0.553E+02 0.128E+02 -.406E+02 -.653E+01 -.365E+01 -.169E-02 0.172E-03 -.468E-03 0.250E+03 -.488E+02 0.916E+01 -.290E+03 0.553E+02 -.128E+02 0.406E+02 -.653E+01 0.365E+01 0.169E-02 0.172E-03 0.468E-03 0.250E+03 0.488E+02 0.916E+01 -.290E+03 -.553E+02 -.128E+02 0.406E+02 0.653E+01 0.365E+01 0.169E-02 -.172E-03 0.468E-03 -.250E+03 0.488E+02 -.916E+01 0.290E+03 -.553E+02 0.128E+02 -.406E+02 0.653E+01 -.365E+01 -.169E-02 -.172E-03 -.468E-03 -.265E+03 0.181E+02 0.907E+00 0.311E+03 -.189E+02 -.271E+00 -.466E+02 0.743E+00 -.651E+00 0.196E-02 0.172E-02 0.872E-03 0.265E+03 0.181E+02 -.907E+00 -.311E+03 -.189E+02 0.271E+00 0.466E+02 0.743E+00 0.651E+00 -.196E-02 0.172E-02 -.872E-03 0.265E+03 -.181E+02 -.907E+00 -.311E+03 0.189E+02 0.271E+00 0.466E+02 -.743E+00 0.651E+00 -.196E-02 -.172E-02 -.872E-03 -.265E+03 -.181E+02 0.907E+00 0.311E+03 0.189E+02 -.271E+00 -.466E+02 -.743E+00 -.651E+00 0.196E-02 -.172E-02 0.872E-03 -.905E-01 -.103E-04 -.115E+03 -.134E+02 -.555E-11 0.811E+02 0.136E+02 0.000E+00 0.335E+02 -.139E-02 0.532E-06 0.493E-02 0.905E-01 0.103E-04 0.115E+03 0.134E+02 -.257E-11 -.811E+02 -.136E+02 0.000E+00 -.335E+02 0.139E-02 -.532E-06 -.493E-02 0.261E+01 0.345E-05 -.113E+03 -.782E+01 -.229E-11 0.806E+02 0.525E+01 -.271E-19 0.326E+02 0.589E-04 0.262E-06 -.236E-02 -.261E+01 -.345E-05 0.113E+03 0.782E+01 0.303E-12 -.806E+02 -.525E+01 0.271E-19 -.326E+02 -.589E-04 -.262E-06 0.236E-02 0.226E+02 0.552E+02 0.128E+01 -.270E+02 -.232E+02 -.118E+02 0.440E+01 -.320E+02 0.106E+02 0.920E-03 0.761E-03 -.172E-02 -.226E+02 0.552E+02 -.128E+01 0.270E+02 -.232E+02 0.118E+02 -.440E+01 -.320E+02 -.106E+02 -.920E-03 0.761E-03 0.172E-02 -.226E+02 -.552E+02 -.128E+01 0.270E+02 0.232E+02 0.118E+02 -.440E+01 0.320E+02 -.106E+02 -.920E-03 -.761E-03 0.172E-02 0.226E+02 -.552E+02 0.128E+01 -.270E+02 0.232E+02 -.118E+02 0.440E+01 0.320E+02 0.106E+02 0.920E-03 -.761E-03 -.172E-02 0.176E+02 -.104E+03 0.157E+03 -.523E+02 0.969E+02 -.177E+03 0.348E+02 0.657E+01 0.195E+02 -.971E-03 0.241E-02 0.364E-02 -.176E+02 -.104E+03 -.157E+03 0.523E+02 0.969E+02 0.177E+03 -.348E+02 0.657E+01 -.195E+02 0.971E-03 0.241E-02 -.364E-02 -.176E+02 0.104E+03 -.157E+03 0.523E+02 -.969E+02 0.177E+03 -.348E+02 -.657E+01 -.195E+02 0.971E-03 -.241E-02 -.364E-02 0.176E+02 0.104E+03 0.157E+03 -.523E+02 -.969E+02 -.177E+03 0.348E+02 -.657E+01 0.195E+02 -.971E-03 -.241E-02 0.364E-02 0.247E+02 0.135E+03 0.498E+02 -.616E+02 -.127E+03 -.419E+02 0.368E+02 -.797E+01 -.787E+01 0.289E-02 0.499E-02 -.811E-02 -.247E+02 0.135E+03 -.498E+02 0.616E+02 -.127E+03 0.419E+02 -.368E+02 -.797E+01 0.787E+01 -.289E-02 0.499E-02 0.811E-02 -.247E+02 -.135E+03 -.498E+02 0.616E+02 0.127E+03 0.419E+02 -.368E+02 0.797E+01 0.787E+01 -.289E-02 -.499E-02 0.811E-02 0.247E+02 -.135E+03 0.498E+02 -.616E+02 0.127E+03 -.419E+02 0.368E+02 0.797E+01 -.787E+01 0.289E-02 -.499E-02 -.811E-02 -.171E+02 0.358E+02 -.282E+02 0.379E+02 -.137E+02 0.406E+02 -.208E+02 -.221E+02 -.124E+02 0.692E-03 0.164E-02 0.282E-02 0.171E+02 0.358E+02 0.282E+02 -.379E+02 -.137E+02 -.406E+02 0.208E+02 -.221E+02 0.124E+02 -.692E-03 0.164E-02 -.282E-02 0.171E+02 -.358E+02 0.282E+02 -.379E+02 0.137E+02 -.406E+02 0.208E+02 0.221E+02 0.124E+02 -.692E-03 -.164E-02 -.282E-02 -.171E+02 -.358E+02 -.282E+02 0.379E+02 0.137E+02 0.406E+02 -.208E+02 0.221E+02 -.124E+02 0.692E-03 -.164E-02 0.282E-02 0.290E+02 -.550E-05 -.532E+02 -.572E+02 -.429E-12 0.306E+02 0.282E+02 -.271E-19 0.226E+02 -.474E-04 0.167E-06 -.639E-02 -.290E+02 0.550E-05 0.532E+02 0.572E+02 -.129E-11 -.306E+02 -.282E+02 0.271E-19 -.226E+02 0.474E-04 -.167E-06 0.639E-02 -.708E+02 -.613E-05 -.378E+02 0.787E+02 -.100E-12 0.395E+02 -.785E+01 0.847E-21 -.161E+01 0.359E-03 0.567E-07 0.750E-03 0.708E+02 0.613E-05 0.378E+02 -.787E+02 -.402E-12 -.395E+02 0.785E+01 -.847E-21 0.161E+01 -.359E-03 -.567E-07 -.750E-03 0.342E+02 -.116E-05 -.895E+02 -.384E+02 -.144E-11 0.968E+02 0.421E+01 0.000E+00 -.733E+01 -.103E-03 0.814E-07 0.957E-03 -.342E+02 0.116E-05 0.895E+02 0.384E+02 -.183E-12 -.968E+02 -.421E+01 0.000E+00 0.733E+01 0.103E-03 -.814E-07 -.957E-03 -.531E+02 0.482E-05 -.379E+02 0.599E+02 0.326E-13 0.405E+02 -.681E+01 -.169E-20 -.257E+01 -.234E-03 0.563E-07 -.493E-03 0.531E+02 -.482E-05 0.379E+02 -.599E+02 -.390E-12 -.405E+02 0.681E+01 0.169E-20 0.257E+01 0.234E-03 -.563E-07 0.493E-03 0.463E+02 0.747E-06 -.912E+02 -.513E+02 -.487E-12 0.980E+02 0.501E+01 0.529E-22 -.679E+01 0.169E-03 0.249E-07 -.554E-03 -.463E+02 -.747E-06 0.912E+02 0.513E+02 0.146E-12 -.980E+02 -.501E+01 -.529E-22 0.679E+01 -.169E-03 -.249E-07 0.554E-03 -.364E+02 0.273E+02 -.477E+02 0.408E+02 -.292E+02 0.528E+02 -.440E+01 0.190E+01 -.505E+01 0.147E-03 0.947E-04 -.486E-03 0.364E+02 0.273E+02 0.477E+02 -.408E+02 -.292E+02 -.528E+02 0.440E+01 0.190E+01 0.505E+01 -.147E-03 0.947E-04 0.486E-03 0.364E+02 -.273E+02 0.477E+02 -.408E+02 0.292E+02 -.528E+02 0.440E+01 -.190E+01 0.505E+01 -.147E-03 -.947E-04 0.486E-03 -.364E+02 -.273E+02 -.477E+02 0.408E+02 0.292E+02 0.528E+02 -.440E+01 -.190E+01 -.505E+01 0.147E-03 -.947E-04 -.486E-03 0.415E+02 0.660E+02 0.181E+02 -.458E+02 -.721E+02 -.198E+02 0.432E+01 0.613E+01 0.165E+01 0.798E-04 0.231E-03 -.323E-03 -.415E+02 0.660E+02 -.181E+02 0.458E+02 -.721E+02 0.198E+02 -.432E+01 0.613E+01 -.165E+01 -.797E-04 0.231E-03 0.323E-03 -.415E+02 -.660E+02 -.181E+02 0.458E+02 0.721E+02 0.198E+02 -.432E+01 -.613E+01 -.165E+01 -.798E-04 -.231E-03 0.323E-03 0.415E+02 -.660E+02 0.181E+02 -.458E+02 0.721E+02 -.198E+02 0.432E+01 -.613E+01 0.165E+01 0.797E-04 -.231E-03 -.323E-03 -.628E+02 -.182E+02 0.448E+02 0.698E+02 0.179E+02 -.482E+02 -.699E+01 0.301E+00 0.335E+01 -.268E-03 0.294E-03 0.377E-03 0.628E+02 -.182E+02 -.448E+02 -.698E+02 0.179E+02 0.482E+02 0.699E+01 0.301E+00 -.335E+01 0.268E-03 0.294E-03 -.377E-03 0.628E+02 0.182E+02 -.448E+02 -.698E+02 -.179E+02 0.482E+02 0.699E+01 -.301E+00 -.335E+01 0.268E-03 -.294E-03 -.377E-03 -.628E+02 0.182E+02 0.448E+02 0.698E+02 -.179E+02 -.482E+02 -.699E+01 -.301E+00 0.335E+01 -.268E-03 -.294E-03 0.377E-03 -.178E+02 -.447E+02 -.239E+02 0.189E+02 0.483E+02 0.309E+02 -.114E+01 -.352E+01 -.695E+01 -.265E-03 0.166E-03 0.465E-03 0.178E+02 -.447E+02 0.239E+02 -.189E+02 0.483E+02 -.309E+02 0.114E+01 -.352E+01 0.695E+01 0.265E-03 0.167E-03 -.465E-03 0.178E+02 0.447E+02 0.239E+02 -.189E+02 -.483E+02 -.309E+02 0.114E+01 0.352E+01 0.695E+01 0.265E-03 -.166E-03 -.465E-03 -.178E+02 0.447E+02 -.239E+02 0.189E+02 -.483E+02 0.309E+02 -.114E+01 0.352E+01 -.695E+01 -.265E-03 -.167E-03 0.465E-03 -.402E+02 0.167E+02 0.615E+02 0.442E+02 -.147E+02 -.684E+02 -.393E+01 -.204E+01 0.695E+01 -.138E-03 0.493E-03 -.206E-03 0.402E+02 0.167E+02 -.615E+02 -.442E+02 -.147E+02 0.684E+02 0.393E+01 -.204E+01 -.695E+01 0.138E-03 0.493E-03 0.206E-03 0.402E+02 -.167E+02 -.615E+02 -.442E+02 0.147E+02 0.684E+02 0.393E+01 0.204E+01 -.695E+01 0.138E-03 -.493E-03 0.206E-03 -.402E+02 -.167E+02 0.615E+02 0.442E+02 0.147E+02 -.684E+02 -.393E+01 0.204E+01 0.695E+01 -.138E-03 -.493E-03 -.206E-03 -.438E+02 0.623E+02 -.199E+02 0.483E+02 -.677E+02 0.241E+02 -.450E+01 0.533E+01 -.434E+01 0.213E-03 0.524E-03 -.111E-02 0.438E+02 0.623E+02 0.199E+02 -.483E+02 -.677E+02 -.241E+02 0.450E+01 0.533E+01 0.434E+01 -.212E-03 0.524E-03 0.111E-02 0.438E+02 -.623E+02 0.199E+02 -.483E+02 0.677E+02 -.241E+02 0.450E+01 -.533E+01 0.434E+01 -.213E-03 -.524E-03 0.111E-02 -.438E+02 -.623E+02 -.199E+02 0.483E+02 0.677E+02 0.241E+02 -.450E+01 -.533E+01 -.434E+01 0.212E-03 -.524E-03 -.111E-02 -.147E+01 0.806E+02 -.461E+01 0.206E+01 -.883E+02 0.421E+01 -.635E+00 0.768E+01 0.378E+00 0.253E-03 0.153E-03 0.415E-03 0.147E+01 0.806E+02 0.461E+01 -.206E+01 -.883E+02 -.421E+01 0.635E+00 0.768E+01 -.378E+00 -.253E-03 0.153E-03 -.416E-03 0.147E+01 -.806E+02 0.461E+01 -.206E+01 0.883E+02 -.421E+01 0.635E+00 -.768E+01 -.378E+00 -.253E-03 -.153E-03 -.415E-03 -.147E+01 -.806E+02 -.461E+01 0.206E+01 0.883E+02 0.421E+01 -.635E+00 -.768E+01 0.378E+00 0.253E-03 -.153E-03 0.416E-03 0.437E+02 -.106E+02 0.219E+02 -.503E+02 0.123E+02 -.258E+02 0.653E+01 -.173E+01 0.392E+01 -.830E-05 0.371E-03 0.601E-03 -.437E+02 -.106E+02 -.219E+02 0.503E+02 0.123E+02 0.258E+02 -.653E+01 -.173E+01 -.392E+01 0.818E-05 0.371E-03 -.601E-03 -.437E+02 0.106E+02 -.219E+02 0.503E+02 -.123E+02 0.258E+02 -.653E+01 0.173E+01 -.392E+01 0.830E-05 -.371E-03 -.601E-03 0.437E+02 0.106E+02 0.219E+02 -.503E+02 -.123E+02 -.258E+02 0.653E+01 0.173E+01 0.392E+01 -.818E-05 -.371E-03 0.601E-03 -.591E+02 -.406E-05 0.174E+02 0.660E+02 -.113E-11 -.200E+02 -.693E+01 0.000E+00 0.261E+01 -.568E-03 0.190E-07 -.467E-03 0.591E+02 0.406E-05 -.174E+02 -.660E+02 0.789E-12 0.200E+02 0.693E+01 0.000E+00 -.261E+01 0.568E-03 -.190E-07 0.467E-03 0.125E+02 -.843E-06 -.801E+02 -.128E+02 0.230E-12 0.883E+02 0.366E+00 0.000E+00 -.812E+01 -.247E-03 0.471E-07 -.522E-03 -.125E+02 0.843E-06 0.801E+02 0.128E+02 0.249E-12 -.883E+02 -.366E+00 0.000E+00 0.812E+01 0.247E-03 -.471E-07 0.522E-03 ----------------------------------------------------------------------------------------------- -.155E-10 -.615E-10 -.313E-09 0.652E-12 -.120E-12 0.117E-11 0.107E-13 -.777E-14 -.107E-13 -.455E-11 0.822E-11 0.138E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34383 0.00000 3.85221 0.019361 -0.000000 0.008107 5.49443 0.00000 5.47524 -0.019361 -0.000000 -0.008107 2.97474 0.00000 8.86896 -0.024076 -0.000000 0.027745 15.86352 0.00000 0.45849 0.024076 -0.000000 -0.027745 22.82559 4.94286 7.81062 0.000378 -0.005557 0.002672 15.71943 4.94286 1.39662 -0.000378 -0.005557 -0.002672 5.86605 3.07225 1.45673 -0.000378 0.005557 -0.002672 12.97221 3.07225 7.87072 0.000378 0.005557 0.002672 9.41913 0.00000 4.66373 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.49244 4.00756 4.69378 0.000000 -0.000000 0.000000 14.34582 4.00756 4.63367 0.000000 -0.000000 0.000000 19.51860 4.00992 2.17548 0.022163 -0.034838 0.009049 19.02642 4.00992 7.03176 -0.022163 -0.034838 -0.009049 9.17304 4.00520 7.09187 -0.022163 0.034838 -0.009049 9.66522 4.00520 2.23558 0.022163 0.034838 0.009049 21.15203 5.29637 4.76336 0.132170 0.124027 -0.063533 17.39299 5.29637 4.44388 -0.132170 0.124027 0.063533 7.53960 2.71875 4.50399 -0.132170 -0.124027 0.063533 11.29865 2.71875 4.82346 0.132170 -0.124027 -0.063533 16.90496 2.73023 9.21268 -0.108369 -0.041652 -0.013074 21.64006 2.73023 -0.00544 0.108369 -0.041652 0.013074 11.78668 5.28489 0.05467 0.108369 0.041652 0.013074 7.05158 5.28489 9.27278 -0.108369 0.041652 -0.013074 3.78907 0.00000 2.65539 0.012678 -0.000000 -0.013052 15.04918 0.00000 6.67206 -0.012678 -0.000000 0.013052 2.20700 0.00000 5.87063 -0.017523 -0.000000 -0.006680 16.63126 0.00000 3.45682 0.017523 -0.000000 0.006680 23.19920 6.23915 1.11934 -0.022609 -0.003382 -0.022194 15.34582 6.23915 8.08790 0.022609 -0.003382 0.022194 5.49244 1.77597 8.14801 0.022609 0.003382 0.022194 13.34582 1.77597 1.17944 -0.022609 0.003382 -0.022194 20.29798 3.84581 8.57748 0.009390 -0.045531 0.078481 18.24704 3.84581 0.62976 -0.009390 -0.045531 -0.078481 8.39366 4.16930 0.68987 -0.009390 0.045531 -0.078481 10.44460 4.16930 8.63758 0.009390 0.045531 0.078481 20.72581 4.16975 3.89885 -0.010100 -0.083950 -0.029125 17.81921 4.16975 5.30840 0.010100 -0.083950 0.029125 7.96583 3.84536 5.36850 0.010100 0.083950 0.029125 10.87243 3.84536 3.95895 -0.010100 0.083950 -0.029125 20.58199 5.14333 6.11006 -0.093826 -0.016557 0.122796 17.96303 5.14333 3.09718 0.093826 -0.016557 -0.122796 8.10965 2.87179 3.15729 0.093826 0.016557 -0.122796 10.72861 2.87179 6.17016 -0.093826 0.016557 0.122796 20.71262 6.59243 4.14239 -0.031948 0.036549 0.007215 17.83240 6.59243 5.06485 0.031948 0.036549 -0.007215 7.97901 1.42269 5.12496 0.031948 -0.036549 -0.007215 10.85924 1.42269 4.20250 -0.031948 -0.036549 0.007215 20.26557 1.43028 8.89198 0.024488 0.113142 0.062341 18.27945 1.43028 0.31526 -0.024488 0.113142 -0.062341 8.42607 6.58484 0.37537 -0.024488 -0.113142 -0.062341 10.41218 6.58484 8.95208 0.024488 -0.113142 0.062341 21.11506 2.94586 1.38299 0.016077 0.014949 -0.081264 17.42996 2.94586 7.82425 -0.016077 0.014949 0.081264 7.57658 5.06926 7.88436 -0.016077 -0.014949 0.081264 11.26168 5.06926 1.44309 0.016077 -0.014949 -0.081264 22.63867 5.36476 4.85622 -0.016949 -0.042599 -0.035458 15.90634 5.36476 4.35103 0.016949 -0.042599 0.035458 6.05296 2.65036 4.41113 0.016949 0.042599 0.035458 12.78529 2.65036 4.91632 -0.016949 0.042599 -0.035458 3.40874 2.70102 0.12893 -0.159033 -0.020439 0.013223 15.42952 2.70102 9.19852 0.159033 -0.020439 -0.013223 25.28290 5.31410 9.13842 0.159033 0.020439 -0.013223 13.26212 5.31410 0.06883 -0.159033 0.020439 0.013223 0.63983 0.00000 1.98609 0.000183 -0.000000 0.012686 18.19843 0.00000 7.34137 -0.000183 -0.000000 -0.012686 9.96066 0.00000 6.62272 0.042665 -0.000000 -0.016926 8.87759 0.00000 2.70473 -0.042665 -0.000000 0.016926 3.61651 2.74912 6.09027 0.026347 -0.012773 0.027458 15.22175 2.74912 3.23718 -0.026347 -0.012773 -0.027458 25.07513 5.26599 3.17708 -0.026347 0.012773 -0.027458 13.46989 5.26599 6.03017 0.026347 0.012773 0.027458 20.22651 5.84382 1.51836 0.011346 -0.086065 -0.024924 18.31851 5.84382 7.68888 -0.011346 -0.086065 0.024924 8.46513 2.17130 7.74898 -0.011346 0.086065 0.024924 10.37313 2.17130 1.57847 0.011346 0.086065 -0.024924 19.75780 2.32461 6.03920 -0.037548 0.080871 0.041482 18.78722 2.32461 3.16805 0.037548 0.080871 -0.041482 8.93384 5.69050 3.22815 0.037548 -0.080871 -0.041482 9.90442 5.69050 6.09930 -0.037548 -0.080871 0.041482 3.58264 3.00571 3.17539 -0.026803 0.043032 -0.010622 15.25562 3.00571 6.15206 0.026803 0.043032 0.010622 25.10900 5.00941 6.09195 0.026803 -0.043032 0.010622 13.43602 5.00941 3.11529 -0.026803 -0.043032 -0.010622 12.27866 0.00000 7.79848 0.001102 -0.000000 0.027376 6.55960 0.00000 1.52897 -0.001102 -0.000000 -0.027376 1.59907 0.00000 2.20199 -0.009847 -0.000000 0.019165 17.23918 0.00000 7.12546 0.009847 -0.000000 -0.019165 0.16755 0.00000 2.83526 -0.008190 -0.000000 -0.034307 18.67070 0.00000 6.49219 0.008190 -0.000000 0.034307 10.89125 0.00000 6.99172 -0.035266 -0.000000 -0.030284 7.94701 0.00000 2.33573 0.035266 -0.000000 0.030284 9.38816 0.00000 7.40798 -0.017219 -0.000000 0.000682 9.45010 0.00000 1.91947 0.017219 -0.000000 -0.000682 4.24927 2.45195 6.81724 -0.050648 0.011131 -0.026559 14.58899 2.45195 2.51021 0.050648 0.011131 0.026559 24.44237 5.56316 2.45011 0.050648 -0.011131 0.026559 14.10265 5.56316 6.75714 -0.050648 -0.011131 -0.026559 3.07158 1.94674 5.88641 0.008125 0.006407 -0.006162 15.76667 1.94674 3.44104 -0.008125 0.006407 0.006162 25.62006 6.06837 3.38093 -0.008125 -0.006407 0.006162 12.92496 6.06837 5.82631 0.008125 -0.006407 -0.006162 21.12973 5.80843 1.11319 -0.023690 -0.001246 -0.023504 17.41528 5.80843 8.09405 0.023690 -0.001246 0.023504 7.56190 2.20669 8.15416 0.023690 0.001246 0.023504 11.27635 2.20669 1.17330 -0.023690 0.001246 -0.023504 20.39148 6.28104 2.38836 0.000071 0.043968 0.036737 18.15353 6.28104 6.81888 -0.000071 0.043968 -0.036737 8.30015 1.73408 6.87898 -0.000071 -0.043968 -0.036737 10.53810 1.73408 2.44847 0.000071 -0.043968 0.036737 20.24684 2.55748 5.22256 0.023608 -0.039343 -0.002872 18.29817 2.55748 3.98468 -0.023608 -0.039343 0.002872 8.44479 5.45764 4.04478 -0.023608 0.039343 0.002872 10.39346 5.45764 5.28267 0.023608 0.039343 -0.002872 20.31440 1.69369 6.54175 0.021407 0.006712 -0.071831 18.23062 1.69369 2.66549 -0.021407 0.006712 0.071831 8.37723 6.32143 2.72560 -0.021407 -0.006712 0.071831 10.46102 6.32143 6.60185 0.021407 -0.006712 -0.071831 3.65588 2.02079 3.12082 -0.016444 -0.032887 -0.008388 15.18238 2.02079 6.20663 0.016444 -0.032887 0.008388 25.03576 5.99432 6.14653 0.016444 0.032887 0.008388 13.50926 5.99432 3.06072 -0.016444 0.032887 -0.008388 22.45858 3.21253 2.55599 0.023189 -0.036044 0.012732 16.08644 3.21253 6.65125 -0.023189 -0.036044 -0.012732 6.23306 4.80258 6.71136 -0.023189 0.036044 -0.012732 12.60520 4.80258 2.61609 0.023189 0.036044 0.012732 13.22025 0.00000 7.47835 0.015041 -0.000000 0.026951 5.61801 0.00000 1.84910 -0.015041 -0.000000 -0.026951 12.26470 0.00000 8.77961 0.000827 -0.000000 0.013947 6.57356 0.00000 0.54785 -0.000827 -0.000000 -0.013947 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2609277018 eV energy without entropy= -689.2609277018 energy(sigma->0) = -689.26092770 d Force = 0.6262272E-02[ 0.125E-02, 0.113E-01] d Energy = 0.5901838E-02 0.360E-03 d Force =-0.9845266E+01[-0.987E+01,-0.982E+01] d Ewald =-0.1233183E+02 0.249E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1722276E-02 (-0.3295319E+00) number of electron 560.0000017 magnetization augmentation part 35.1120388 magnetization free energy = -0.676632741841E+03 energy without entropy= -0.676632741841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6526408E-02 (-0.6939713E-02) number of electron 560.0000017 magnetization augmentation part 35.1103917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8389 0.8389 free energy = -0.676639268249E+03 energy without entropy= -0.676639268249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1803746E-03 (-0.1149094E-03) number of electron 560.0000017 magnetization augmentation part 35.1101964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4998 0.9995 2.0000 free energy = -0.676639087875E+03 energy without entropy= -0.676639087875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2189551E-04 (-0.1163307E-03) number of electron 560.0000017 magnetization augmentation part 35.1107601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 2.2875 0.9838 0.8124 free energy = -0.676639109770E+03 energy without entropy= -0.676639109770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.8299103E-05 (-0.1950954E-04) number of electron 560.0000017 magnetization augmentation part 35.1105082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3386 2.4503 1.0592 1.0592 0.7857 free energy = -0.676639118069E+03 energy without entropy= -0.676639118069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.3404733E-05 (-0.4346913E-05) number of electron 560.0000017 magnetization augmentation part 35.1105082 magnetization free energy = -0.676639114664E+03 energy without entropy= -0.676639114664E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3240 2 -35.3240 3 -34.8647 4 -34.8647 5 -34.8076 6 -34.8076 7 -34.8076 8 -34.8076 9 -38.9793 10 -38.8380 11 -38.8637 12 -38.8637 13 -38.8647 14 -38.8647 15 -38.8647 16 -38.8647 17 -95.0926 18 -95.0926 19 -95.0926 20 -95.0926 21 -94.6476 22 -94.6476 23 -94.6476 24 -94.6476 25 -93.7798 26 -93.7798 27 -93.3302 28 -93.3302 29 -93.1342 30 -93.1342 31 -93.1342 32 -93.1342 33 -74.2482 34 -74.2482 35 -74.2482 36 -74.2482 37 -74.6516 38 -74.6516 39 -74.6516 40 -74.6516 41 -74.5630 42 -74.5630 43 -74.5630 44 -74.5630 45 -74.7795 46 -74.7795 47 -74.7795 48 -74.7795 49 -74.2953 50 -74.2953 51 -74.2953 52 -74.2953 53 -74.3312 54 -74.3312 55 -74.3312 56 -74.3312 57 -74.6558 58 -74.6558 59 -74.6558 60 -74.6558 61 -73.9839 62 -73.9839 63 -73.9839 64 -73.9839 65 -74.9751 66 -74.9751 67 -74.7338 68 -74.7338 69 -74.9842 70 -74.9842 71 -74.9842 72 -74.9842 73 -74.6685 74 -74.6685 75 -74.6685 76 -74.6685 77 -75.2270 78 -75.2270 79 -75.2270 80 -75.2270 81 -74.9436 82 -74.9436 83 -74.9436 84 -74.9436 85 -75.0344 86 -75.0344 87 -38.4838 88 -38.4838 89 -38.9161 90 -38.9161 91 -37.8693 92 -37.8693 93 -38.7921 94 -38.7921 95 -38.0897 96 -38.0896 97 -38.0897 98 -38.0896 99 -38.4829 100 -38.4830 101 -38.4829 102 -38.4830 103 -38.0303 104 -38.0303 105 -38.0303 106 -38.0303 107 -38.3142 108 -38.3142 109 -38.3142 110 -38.3142 111 -38.8370 112 -38.8369 113 -38.8370 114 -38.8369 115 -38.7915 116 -38.7914 117 -38.7915 118 -38.7914 119 -38.4497 120 -38.4497 121 -38.4497 122 -38.4497 123 -38.2025 124 -38.2025 125 -38.2025 126 -38.2025 127 -38.4805 128 -38.4805 129 -38.7092 130 -38.7092 E-fermi : -0.0680 XC(G=0): -8.6521 alpha+bet : -7.8991 Fermi energy: -0.0680027302 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0472 2.00000 2 -28.0472 2.00000 3 -27.6102 2.00000 4 -27.6100 2.00000 5 -27.5472 2.00000 6 -27.5471 2.00000 7 -27.5404 2.00000 8 -27.5403 2.00000 9 -23.5648 2.00000 10 -23.5554 2.00000 11 -23.4924 2.00000 12 -23.4892 2.00000 13 -23.0482 2.00000 14 -23.0428 2.00000 15 -22.9907 2.00000 16 -22.9858 2.00000 17 -20.0000 2.00000 18 -19.9815 2.00000 19 -19.8722 2.00000 20 -19.8435 2.00000 21 -19.8422 2.00000 22 -19.8248 2.00000 23 -19.7609 2.00000 24 -19.7552 2.00000 25 -19.6497 2.00000 26 -19.6446 2.00000 27 -19.6350 2.00000 28 -19.6216 2.00000 29 -19.5925 2.00000 30 -19.5919 2.00000 31 -19.5823 2.00000 32 -19.5699 2.00000 33 -19.5585 2.00000 34 -19.5236 2.00000 35 -19.5122 2.00000 36 -19.5017 2.00000 37 -19.3708 2.00000 38 -19.3513 2.00000 39 -19.3090 2.00000 40 -19.3089 2.00000 41 -19.2950 2.00000 42 -19.2816 2.00000 43 -19.2599 2.00000 44 -19.2416 2.00000 45 -19.2413 2.00000 46 -19.2083 2.00000 47 -19.1703 2.00000 48 -19.1692 2.00000 49 -19.1240 2.00000 50 -19.1095 2.00000 51 -18.9143 2.00000 52 -18.8712 2.00000 53 -18.8594 2.00000 54 -18.8512 2.00000 55 -18.8381 2.00000 56 -18.8130 2.00000 57 -18.8016 2.00000 58 -18.8006 2.00000 59 -18.7509 2.00000 60 -18.7361 2.00000 61 -18.6976 2.00000 62 -18.6808 2.00000 63 -13.4542 2.00000 64 -13.4528 2.00000 65 -12.9411 2.00000 66 -12.9383 2.00000 67 -12.9055 2.00000 68 -12.9046 2.00000 69 -12.7724 2.00000 70 -12.7701 2.00000 71 -11.5621 2.00000 72 -11.5620 2.00000 73 -11.5513 2.00000 74 -11.5489 2.00000 75 -11.5176 2.00000 76 -11.5175 2.00000 77 -11.1613 2.00000 78 -11.1526 2.00000 79 -11.1436 2.00000 80 -11.1361 2.00000 81 -11.1249 2.00000 82 -11.1229 2.00000 83 -11.1147 2.00000 84 -11.1073 2.00000 85 -11.0920 2.00000 86 -11.0895 2.00000 87 -11.0697 2.00000 88 -11.0649 2.00000 89 -11.0433 2.00000 90 -11.0402 2.00000 91 -11.0395 2.00000 92 -11.0370 2.00000 93 -11.0290 2.00000 94 -11.0266 2.00000 95 -9.5582 2.00000 96 -9.3787 2.00000 97 -9.3323 2.00000 98 -9.1596 2.00000 99 -9.0190 2.00000 100 -8.7808 2.00000 101 -8.7790 2.00000 102 -8.6477 2.00000 103 -8.1218 2.00000 104 -8.0153 2.00000 105 -7.7924 2.00000 106 -7.7547 2.00000 107 -7.7336 2.00000 108 -7.7294 2.00000 109 -7.6880 2.00000 110 -7.6200 2.00000 111 -7.5882 2.00000 112 -7.5280 2.00000 113 -7.4988 2.00000 114 -7.4854 2.00000 115 -7.4736 2.00000 116 -7.4358 2.00000 117 -7.4064 2.00000 118 -7.3757 2.00000 119 -7.3749 2.00000 120 -7.3079 2.00000 121 -7.2649 2.00000 122 -7.2193 2.00000 123 -7.1546 2.00000 124 -7.1112 2.00000 125 -7.0595 2.00000 126 -6.9979 2.00000 127 -6.9736 2.00000 128 -6.8387 2.00000 129 -6.8311 2.00000 130 -6.7401 2.00000 131 -6.6821 2.00000 132 -6.6787 2.00000 133 -6.6707 2.00000 134 -6.6117 2.00000 135 -6.5763 2.00000 136 -6.5626 2.00000 137 -6.4136 2.00000 138 -6.3698 2.00000 139 -6.2841 2.00000 140 -6.2605 2.00000 141 -6.2377 2.00000 142 -6.1437 2.00000 143 -6.1168 2.00000 144 -6.1075 2.00000 145 -5.9166 2.00000 146 -5.9089 2.00000 147 -5.7309 2.00000 148 -5.6871 2.00000 149 -5.4039 2.00000 150 -5.3624 2.00000 151 -5.2179 2.00000 152 -5.1952 2.00000 153 -4.9833 2.00000 154 -4.8976 2.00000 155 -4.8971 2.00000 156 -4.7654 2.00000 157 -4.7629 2.00000 158 -4.7176 2.00000 159 -4.6756 2.00000 160 -4.5901 2.00000 161 -4.5627 2.00000 162 -4.5389 2.00000 163 -4.4751 2.00000 164 -4.4673 2.00000 165 -4.3497 2.00000 166 -4.3270 2.00000 167 -4.1647 2.00000 168 -4.1505 2.00000 169 -3.8889 2.00000 170 -3.7877 2.00000 171 -3.7829 2.00000 172 -3.7716 2.00000 173 -3.7019 2.00000 174 -3.6628 2.00000 175 -3.5901 2.00000 176 -3.5289 2.00000 177 -3.5010 2.00000 178 -3.4682 2.00000 179 -3.4519 2.00000 180 -3.3927 2.00000 181 -3.3167 2.00000 182 -3.2659 2.00000 183 -3.2588 2.00000 184 -3.2479 2.00000 185 -3.2340 2.00000 186 -3.2189 2.00000 187 -3.1762 2.00000 188 -3.1720 2.00000 189 -3.1114 2.00000 190 -3.1056 2.00000 191 -3.1042 2.00000 192 -3.0091 2.00000 193 -2.9795 2.00000 194 -2.9770 2.00000 195 -2.8964 2.00000 196 -2.8617 2.00000 197 -2.8392 2.00000 198 -2.8293 2.00000 199 -2.7920 2.00000 200 -2.7482 2.00000 201 -2.7396 2.00000 202 -2.7362 2.00000 203 -2.5659 2.00000 204 -2.5315 2.00000 205 -2.5294 2.00000 206 -2.4932 2.00000 207 -2.4924 2.00000 208 -2.4862 2.00000 209 -2.3796 2.00000 210 -2.3520 2.00000 211 -2.3278 2.00000 212 -2.3165 2.00000 213 -2.2703 2.00000 214 -2.2675 2.00000 215 -2.2343 2.00000 216 -2.2317 2.00000 217 -2.1634 2.00000 218 -2.1341 2.00000 219 -2.0427 2.00000 220 -2.0010 2.00000 221 -1.9788 2.00000 222 -1.9582 2.00000 223 -1.8941 2.00000 224 -1.7943 2.00000 225 -1.7842 2.00000 226 -1.7751 2.00000 227 -1.7367 2.00000 228 -1.7276 2.00000 229 -1.6151 2.00000 230 -1.6094 2.00000 231 -1.5783 2.00000 232 -1.5563 2.00000 233 -1.5287 2.00000 234 -1.5279 2.00000 235 -1.4060 2.00000 236 -1.3986 2.00000 237 -1.3946 2.00000 238 -1.3133 2.00000 239 -1.3104 2.00000 240 -1.2857 2.00000 241 -1.2763 2.00000 242 -1.2724 2.00000 243 -1.2551 2.00000 244 -1.2407 2.00000 245 -1.2091 2.00000 246 -1.1776 2.00000 247 -1.1525 2.00000 248 -1.1521 2.00000 249 -1.1197 2.00000 250 -1.1090 2.00000 251 -1.1068 2.00000 252 -1.0494 2.00000 253 -1.0247 2.00000 254 -1.0159 2.00000 255 -0.9883 2.00000 256 -0.9682 2.00000 257 -0.9643 2.00000 258 -0.9238 2.00000 259 -0.8993 2.00000 260 -0.8916 2.00000 261 -0.8896 2.00000 262 -0.8818 2.00000 263 -0.8532 2.00000 264 -0.8515 2.00000 265 -0.8506 2.00000 266 -0.8148 2.00000 267 -0.7875 2.00000 268 -0.7487 2.00000 269 -0.6962 2.00000 270 -0.6908 2.00000 271 -0.6815 2.00000 272 -0.6596 2.00000 273 -0.6495 2.00000 274 -0.6347 2.00000 275 -0.5753 2.00000 276 -0.5578 2.00000 277 -0.5074 2.00000 278 -0.4995 2.00000 279 -0.3844 2.00000 280 -0.3573 2.00000 281 4.6516 0.00000 282 5.7952 0.00000 283 5.9647 0.00000 284 6.3096 0.00000 285 6.3828 0.00000 286 6.5722 0.00000 287 6.5918 0.00000 288 6.7013 0.00000 289 6.8687 0.00000 290 6.9194 0.00000 291 7.1422 0.00000 292 7.1477 0.00000 293 7.1488 0.00000 294 7.2150 0.00000 295 7.3020 0.00000 296 7.3349 0.00000 297 7.3434 0.00000 298 7.3610 0.00000 299 7.6556 0.00000 300 7.6985 0.00000 301 7.7089 0.00000 302 7.7234 0.00000 303 7.7370 0.00000 304 7.7495 0.00000 305 7.7961 0.00000 306 7.8385 0.00000 307 7.8789 0.00000 308 7.8908 0.00000 309 7.8987 0.00000 310 7.9450 0.00000 311 7.9577 0.00000 312 7.9928 0.00000 313 8.0050 0.00000 314 8.0454 0.00000 315 8.0941 0.00000 316 8.1212 0.00000 317 8.1295 0.00000 318 8.1322 0.00000 319 8.1889 0.00000 320 8.2201 0.00000 321 8.2619 0.00000 322 8.2679 0.00000 323 8.3155 0.00000 324 8.4093 0.00000 325 8.4131 0.00000 326 8.4234 0.00000 327 8.4277 0.00000 328 8.4470 0.00000 329 8.5212 0.00000 330 8.5685 0.00000 331 8.6456 0.00000 332 8.6508 0.00000 333 8.6681 0.00000 334 8.6764 0.00000 335 8.7352 0.00000 336 8.7708 0.00000 337 8.8041 0.00000 338 8.8211 0.00000 339 8.9071 0.00000 340 8.9172 0.00000 341 8.9208 0.00000 342 8.9434 0.00000 343 8.9729 0.00000 344 8.9845 0.00000 345 9.0308 0.00000 346 9.0860 0.00000 347 9.1167 0.00000 348 9.1482 0.00000 349 9.1650 0.00000 350 9.1679 0.00000 351 9.2125 0.00000 352 9.2688 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0472 2.00000 2 -28.0472 2.00000 3 -27.6101 2.00000 4 -27.6101 2.00000 5 -27.5471 2.00000 6 -27.5471 2.00000 7 -27.5404 2.00000 8 -27.5404 2.00000 9 -23.5641 2.00000 10 -23.5562 2.00000 11 -23.4932 2.00000 12 -23.4884 2.00000 13 -23.0487 2.00000 14 -23.0422 2.00000 15 -22.9901 2.00000 16 -22.9864 2.00000 17 -19.9988 2.00000 18 -19.9830 2.00000 19 -19.8690 2.00000 20 -19.8498 2.00000 21 -19.8413 2.00000 22 -19.8216 2.00000 23 -19.7585 2.00000 24 -19.7584 2.00000 25 -19.6497 2.00000 26 -19.6407 2.00000 27 -19.6389 2.00000 28 -19.6188 2.00000 29 -19.5953 2.00000 30 -19.5920 2.00000 31 -19.5873 2.00000 32 -19.5714 2.00000 33 -19.5524 2.00000 34 -19.5194 2.00000 35 -19.5170 2.00000 36 -19.5008 2.00000 37 -19.3694 2.00000 38 -19.3526 2.00000 39 -19.3136 2.00000 40 -19.3040 2.00000 41 -19.2941 2.00000 42 -19.2829 2.00000 43 -19.2606 2.00000 44 -19.2467 2.00000 45 -19.2343 2.00000 46 -19.2099 2.00000 47 -19.1744 2.00000 48 -19.1638 2.00000 49 -19.1195 2.00000 50 -19.1146 2.00000 51 -18.9142 2.00000 52 -18.8717 2.00000 53 -18.8593 2.00000 54 -18.8516 2.00000 55 -18.8384 2.00000 56 -18.8122 2.00000 57 -18.8010 2.00000 58 -18.8007 2.00000 59 -18.7507 2.00000 60 -18.7363 2.00000 61 -18.6979 2.00000 62 -18.6808 2.00000 63 -13.4536 2.00000 64 -13.4534 2.00000 65 -12.9403 2.00000 66 -12.9389 2.00000 67 -12.9054 2.00000 68 -12.9049 2.00000 69 -12.7714 2.00000 70 -12.7709 2.00000 71 -11.5625 2.00000 72 -11.5619 2.00000 73 -11.5505 2.00000 74 -11.5496 2.00000 75 -11.5176 2.00000 76 -11.5175 2.00000 77 -11.1581 2.00000 78 -11.1580 2.00000 79 -11.1404 2.00000 80 -11.1400 2.00000 81 -11.1197 2.00000 82 -11.1191 2.00000 83 -11.1157 2.00000 84 -11.1145 2.00000 85 -11.0898 2.00000 86 -11.0897 2.00000 87 -11.0674 2.00000 88 -11.0673 2.00000 89 -11.0423 2.00000 90 -11.0419 2.00000 91 -11.0387 2.00000 92 -11.0385 2.00000 93 -11.0276 2.00000 94 -11.0276 2.00000 95 -9.5512 2.00000 96 -9.3913 2.00000 97 -9.3241 2.00000 98 -9.1787 2.00000 99 -8.9767 2.00000 100 -8.8289 2.00000 101 -8.7627 2.00000 102 -8.6436 2.00000 103 -8.1019 2.00000 104 -8.0407 2.00000 105 -7.7996 2.00000 106 -7.7583 2.00000 107 -7.7342 2.00000 108 -7.6984 2.00000 109 -7.6963 2.00000 110 -7.5914 2.00000 111 -7.5840 2.00000 112 -7.5810 2.00000 113 -7.4991 2.00000 114 -7.4762 2.00000 115 -7.4600 2.00000 116 -7.4206 2.00000 117 -7.3994 2.00000 118 -7.3734 2.00000 119 -7.3550 2.00000 120 -7.3495 2.00000 121 -7.2544 2.00000 122 -7.1945 2.00000 123 -7.1703 2.00000 124 -7.1313 2.00000 125 -7.0468 2.00000 126 -6.9981 2.00000 127 -6.9750 2.00000 128 -6.9510 2.00000 129 -6.7768 2.00000 130 -6.7281 2.00000 131 -6.6761 2.00000 132 -6.6730 2.00000 133 -6.6494 2.00000 134 -6.5987 2.00000 135 -6.5778 2.00000 136 -6.5577 2.00000 137 -6.4371 2.00000 138 -6.3625 2.00000 139 -6.2915 2.00000 140 -6.2531 2.00000 141 -6.2484 2.00000 142 -6.1455 2.00000 143 -6.1117 2.00000 144 -6.1092 2.00000 145 -5.9251 2.00000 146 -5.9003 2.00000 147 -5.7220 2.00000 148 -5.6951 2.00000 149 -5.3907 2.00000 150 -5.3703 2.00000 151 -5.2417 2.00000 152 -5.1926 2.00000 153 -4.9552 2.00000 154 -4.9375 2.00000 155 -4.8232 2.00000 156 -4.7991 2.00000 157 -4.7360 2.00000 158 -4.7016 2.00000 159 -4.6680 2.00000 160 -4.6280 2.00000 161 -4.5872 2.00000 162 -4.5352 2.00000 163 -4.4638 2.00000 164 -4.4607 2.00000 165 -4.3548 2.00000 166 -4.3456 2.00000 167 -4.1719 2.00000 168 -4.1459 2.00000 169 -3.9010 2.00000 170 -3.7963 2.00000 171 -3.7803 2.00000 172 -3.7558 2.00000 173 -3.6945 2.00000 174 -3.6723 2.00000 175 -3.5977 2.00000 176 -3.5556 2.00000 177 -3.4784 2.00000 178 -3.4760 2.00000 179 -3.4517 2.00000 180 -3.4069 2.00000 181 -3.3123 2.00000 182 -3.2671 2.00000 183 -3.2550 2.00000 184 -3.2402 2.00000 185 -3.2028 2.00000 186 -3.1901 2.00000 187 -3.1760 2.00000 188 -3.1624 2.00000 189 -3.1442 2.00000 190 -3.1140 2.00000 191 -3.0841 2.00000 192 -3.0158 2.00000 193 -2.9927 2.00000 194 -2.9636 2.00000 195 -2.9329 2.00000 196 -2.8676 2.00000 197 -2.8552 2.00000 198 -2.8013 2.00000 199 -2.7667 2.00000 200 -2.7521 2.00000 201 -2.7500 2.00000 202 -2.7155 2.00000 203 -2.5423 2.00000 204 -2.5325 2.00000 205 -2.5205 2.00000 206 -2.5165 2.00000 207 -2.4923 2.00000 208 -2.4908 2.00000 209 -2.3923 2.00000 210 -2.3471 2.00000 211 -2.3184 2.00000 212 -2.3168 2.00000 213 -2.2773 2.00000 214 -2.2618 2.00000 215 -2.2313 2.00000 216 -2.2308 2.00000 217 -2.1556 2.00000 218 -2.1389 2.00000 219 -2.0646 2.00000 220 -2.0164 2.00000 221 -1.9789 2.00000 222 -1.9613 2.00000 223 -1.8607 2.00000 224 -1.8051 2.00000 225 -1.7967 2.00000 226 -1.7527 2.00000 227 -1.7525 2.00000 228 -1.7311 2.00000 229 -1.6171 2.00000 230 -1.6137 2.00000 231 -1.5620 2.00000 232 -1.5551 2.00000 233 -1.5425 2.00000 234 -1.4941 2.00000 235 -1.4384 2.00000 236 -1.3868 2.00000 237 -1.3809 2.00000 238 -1.3332 2.00000 239 -1.3157 2.00000 240 -1.2808 2.00000 241 -1.2780 2.00000 242 -1.2629 2.00000 243 -1.2391 2.00000 244 -1.2356 2.00000 245 -1.2224 2.00000 246 -1.1835 2.00000 247 -1.1667 2.00000 248 -1.1386 2.00000 249 -1.1208 2.00000 250 -1.1001 2.00000 251 -1.0810 2.00000 252 -1.0658 2.00000 253 -1.0610 2.00000 254 -1.0106 2.00000 255 -1.0013 2.00000 256 -0.9614 2.00000 257 -0.9534 2.00000 258 -0.9352 2.00000 259 -0.9295 2.00000 260 -0.9008 2.00000 261 -0.9003 2.00000 262 -0.8663 2.00000 263 -0.8344 2.00000 264 -0.8214 2.00000 265 -0.8169 2.00000 266 -0.8135 2.00000 267 -0.8004 2.00000 268 -0.7467 2.00000 269 -0.6971 2.00000 270 -0.6902 2.00000 271 -0.6847 2.00000 272 -0.6664 2.00000 273 -0.6510 2.00000 274 -0.6475 2.00000 275 -0.5766 2.00000 276 -0.5656 2.00000 277 -0.5457 2.00000 278 -0.4341 2.00000 279 -0.3962 2.00000 280 -0.3760 2.00000 281 5.0175 0.00000 282 5.1570 0.00000 283 6.1111 0.00000 284 6.1491 0.00000 285 6.4450 0.00000 286 6.5684 0.00000 287 6.5924 0.00000 288 6.7865 0.00000 289 6.9528 0.00000 290 7.1045 0.00000 291 7.1171 0.00000 292 7.1611 0.00000 293 7.2502 0.00000 294 7.2516 0.00000 295 7.3032 0.00000 296 7.3902 0.00000 297 7.4067 0.00000 298 7.4907 0.00000 299 7.5405 0.00000 300 7.5753 0.00000 301 7.6088 0.00000 302 7.6880 0.00000 303 7.7084 0.00000 304 7.7376 0.00000 305 7.7843 0.00000 306 7.7918 0.00000 307 7.8740 0.00000 308 7.8927 0.00000 309 7.8942 0.00000 310 7.9165 0.00000 311 7.9614 0.00000 312 7.9756 0.00000 313 8.0225 0.00000 314 8.0231 0.00000 315 8.0661 0.00000 316 8.0839 0.00000 317 8.1678 0.00000 318 8.1718 0.00000 319 8.2024 0.00000 320 8.2372 0.00000 321 8.2588 0.00000 322 8.2784 0.00000 323 8.3263 0.00000 324 8.3781 0.00000 325 8.3958 0.00000 326 8.4211 0.00000 327 8.4307 0.00000 328 8.4353 0.00000 329 8.5002 0.00000 330 8.5318 0.00000 331 8.5785 0.00000 332 8.5944 0.00000 333 8.6474 0.00000 334 8.7195 0.00000 335 8.7260 0.00000 336 8.8137 0.00000 337 8.8189 0.00000 338 8.8411 0.00000 339 8.8868 0.00000 340 8.9216 0.00000 341 8.9373 0.00000 342 8.9519 0.00000 343 8.9784 0.00000 344 8.9881 0.00000 345 9.0228 0.00000 346 9.0431 0.00000 347 9.1280 0.00000 348 9.1460 0.00000 349 9.1922 0.00000 350 9.1996 0.00000 351 9.2230 0.00000 352 9.2615 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0472 2.00000 2 -28.0472 2.00000 3 -27.6102 2.00000 4 -27.6101 2.00000 5 -27.5472 2.00000 6 -27.5471 2.00000 7 -27.5404 2.00000 8 -27.5403 2.00000 9 -23.5633 2.00000 10 -23.5570 2.00000 11 -23.4940 2.00000 12 -23.4876 2.00000 13 -23.0493 2.00000 14 -23.0416 2.00000 15 -22.9895 2.00000 16 -22.9871 2.00000 17 -20.0009 2.00000 18 -19.9807 2.00000 19 -19.8710 2.00000 20 -19.8444 2.00000 21 -19.8407 2.00000 22 -19.8249 2.00000 23 -19.7598 2.00000 24 -19.7577 2.00000 25 -19.6502 2.00000 26 -19.6406 2.00000 27 -19.6396 2.00000 28 -19.6194 2.00000 29 -19.5950 2.00000 30 -19.5911 2.00000 31 -19.5909 2.00000 32 -19.5729 2.00000 33 -19.5472 2.00000 34 -19.5207 2.00000 35 -19.5181 2.00000 36 -19.4997 2.00000 37 -19.3659 2.00000 38 -19.3546 2.00000 39 -19.3196 2.00000 40 -19.2974 2.00000 41 -19.2956 2.00000 42 -19.2840 2.00000 43 -19.2596 2.00000 44 -19.2510 2.00000 45 -19.2279 2.00000 46 -19.2137 2.00000 47 -19.1783 2.00000 48 -19.1566 2.00000 49 -19.1206 2.00000 50 -19.1160 2.00000 51 -18.9139 2.00000 52 -18.8724 2.00000 53 -18.8586 2.00000 54 -18.8526 2.00000 55 -18.8387 2.00000 56 -18.8115 2.00000 57 -18.8017 2.00000 58 -18.7998 2.00000 59 -18.7506 2.00000 60 -18.7365 2.00000 61 -18.6983 2.00000 62 -18.6806 2.00000 63 -13.4544 2.00000 64 -13.4526 2.00000 65 -12.9422 2.00000 66 -12.9370 2.00000 67 -12.9058 2.00000 68 -12.9042 2.00000 69 -12.7728 2.00000 70 -12.7694 2.00000 71 -11.5630 2.00000 72 -11.5617 2.00000 73 -11.5503 2.00000 74 -11.5498 2.00000 75 -11.5177 2.00000 76 -11.5174 2.00000 77 -11.1610 2.00000 78 -11.1529 2.00000 79 -11.1439 2.00000 80 -11.1354 2.00000 81 -11.1242 2.00000 82 -11.1239 2.00000 83 -11.1142 2.00000 84 -11.1086 2.00000 85 -11.0929 2.00000 86 -11.0891 2.00000 87 -11.0698 2.00000 88 -11.0647 2.00000 89 -11.0439 2.00000 90 -11.0404 2.00000 91 -11.0396 2.00000 92 -11.0365 2.00000 93 -11.0289 2.00000 94 -11.0267 2.00000 95 -9.5552 2.00000 96 -9.3765 2.00000 97 -9.3265 2.00000 98 -9.1718 2.00000 99 -8.9886 2.00000 100 -8.8211 2.00000 101 -8.8181 2.00000 102 -8.5931 2.00000 103 -8.1125 2.00000 104 -8.0202 2.00000 105 -7.8068 2.00000 106 -7.7813 2.00000 107 -7.7273 2.00000 108 -7.6998 2.00000 109 -7.6937 2.00000 110 -7.6362 2.00000 111 -7.5940 2.00000 112 -7.4970 2.00000 113 -7.4947 2.00000 114 -7.4717 2.00000 115 -7.4643 2.00000 116 -7.4289 2.00000 117 -7.3854 2.00000 118 -7.3814 2.00000 119 -7.3566 2.00000 120 -7.3425 2.00000 121 -7.2536 2.00000 122 -7.2279 2.00000 123 -7.1961 2.00000 124 -7.1258 2.00000 125 -7.0585 2.00000 126 -6.9946 2.00000 127 -6.9402 2.00000 128 -6.9037 2.00000 129 -6.8586 2.00000 130 -6.7444 2.00000 131 -6.6669 2.00000 132 -6.6561 2.00000 133 -6.6433 2.00000 134 -6.5846 2.00000 135 -6.5766 2.00000 136 -6.5536 2.00000 137 -6.4154 2.00000 138 -6.3969 2.00000 139 -6.2885 2.00000 140 -6.2536 2.00000 141 -6.2439 2.00000 142 -6.1428 2.00000 143 -6.1208 2.00000 144 -6.1031 2.00000 145 -5.9354 2.00000 146 -5.8902 2.00000 147 -5.7130 2.00000 148 -5.7014 2.00000 149 -5.4210 2.00000 150 -5.3245 2.00000 151 -5.2643 2.00000 152 -5.1905 2.00000 153 -4.9859 2.00000 154 -4.9106 2.00000 155 -4.8342 2.00000 156 -4.7750 2.00000 157 -4.7124 2.00000 158 -4.6901 2.00000 159 -4.6440 2.00000 160 -4.6415 2.00000 161 -4.6244 2.00000 162 -4.5333 2.00000 163 -4.5279 2.00000 164 -4.4008 2.00000 165 -4.3660 2.00000 166 -4.3539 2.00000 167 -4.1761 2.00000 168 -4.1407 2.00000 169 -3.9159 2.00000 170 -3.7760 2.00000 171 -3.7729 2.00000 172 -3.7704 2.00000 173 -3.7091 2.00000 174 -3.6808 2.00000 175 -3.5635 2.00000 176 -3.5494 2.00000 177 -3.4969 2.00000 178 -3.4725 2.00000 179 -3.4322 2.00000 180 -3.4203 2.00000 181 -3.3269 2.00000 182 -3.2762 2.00000 183 -3.2587 2.00000 184 -3.2364 2.00000 185 -3.2134 2.00000 186 -3.1816 2.00000 187 -3.1805 2.00000 188 -3.1649 2.00000 189 -3.1120 2.00000 190 -3.1111 2.00000 191 -3.0828 2.00000 192 -3.0536 2.00000 193 -2.9979 2.00000 194 -2.9546 2.00000 195 -2.8977 2.00000 196 -2.8591 2.00000 197 -2.8311 2.00000 198 -2.7904 2.00000 199 -2.7901 2.00000 200 -2.7794 2.00000 201 -2.7237 2.00000 202 -2.7144 2.00000 203 -2.5686 2.00000 204 -2.5383 2.00000 205 -2.5215 2.00000 206 -2.5062 2.00000 207 -2.4936 2.00000 208 -2.4670 2.00000 209 -2.4058 2.00000 210 -2.3481 2.00000 211 -2.3391 2.00000 212 -2.2861 2.00000 213 -2.2850 2.00000 214 -2.2552 2.00000 215 -2.2317 2.00000 216 -2.2303 2.00000 217 -2.1662 2.00000 218 -2.1461 2.00000 219 -2.0421 2.00000 220 -1.9891 2.00000 221 -1.9877 2.00000 222 -1.9509 2.00000 223 -1.8945 2.00000 224 -1.8172 2.00000 225 -1.8043 2.00000 226 -1.7796 2.00000 227 -1.7329 2.00000 228 -1.7326 2.00000 229 -1.6193 2.00000 230 -1.5992 2.00000 231 -1.5659 2.00000 232 -1.5492 2.00000 233 -1.5470 2.00000 234 -1.4861 2.00000 235 -1.4184 2.00000 236 -1.4163 2.00000 237 -1.3802 2.00000 238 -1.3271 2.00000 239 -1.3111 2.00000 240 -1.3021 2.00000 241 -1.2924 2.00000 242 -1.2561 2.00000 243 -1.2513 2.00000 244 -1.2394 2.00000 245 -1.2185 2.00000 246 -1.1922 2.00000 247 -1.1549 2.00000 248 -1.1505 2.00000 249 -1.1144 2.00000 250 -1.1116 2.00000 251 -1.0767 2.00000 252 -1.0366 2.00000 253 -1.0334 2.00000 254 -1.0200 2.00000 255 -0.9731 2.00000 256 -0.9556 2.00000 257 -0.9550 2.00000 258 -0.9519 2.00000 259 -0.9501 2.00000 260 -0.9279 2.00000 261 -0.8891 2.00000 262 -0.8511 2.00000 263 -0.8501 2.00000 264 -0.8307 2.00000 265 -0.8294 2.00000 266 -0.7923 2.00000 267 -0.7872 2.00000 268 -0.7434 2.00000 269 -0.7022 2.00000 270 -0.6866 2.00000 271 -0.6807 2.00000 272 -0.6672 2.00000 273 -0.6600 2.00000 274 -0.6442 2.00000 275 -0.5833 2.00000 276 -0.5621 2.00000 277 -0.5408 2.00000 278 -0.4698 2.00000 279 -0.3917 2.00000 280 -0.3519 2.00000 281 5.2143 0.00000 282 5.3734 0.00000 283 5.4227 0.00000 284 5.9817 0.00000 285 6.5033 0.00000 286 6.6479 0.00000 287 6.8550 0.00000 288 6.8833 0.00000 289 7.0082 0.00000 290 7.1478 0.00000 291 7.1558 0.00000 292 7.1646 0.00000 293 7.1862 0.00000 294 7.3333 0.00000 295 7.3344 0.00000 296 7.3932 0.00000 297 7.4187 0.00000 298 7.4688 0.00000 299 7.5228 0.00000 300 7.5319 0.00000 301 7.5646 0.00000 302 7.6998 0.00000 303 7.7213 0.00000 304 7.7473 0.00000 305 7.7699 0.00000 306 7.7928 0.00000 307 7.8422 0.00000 308 7.8602 0.00000 309 7.8938 0.00000 310 7.9144 0.00000 311 7.9418 0.00000 312 7.9868 0.00000 313 8.0197 0.00000 314 8.0308 0.00000 315 8.1086 0.00000 316 8.1271 0.00000 317 8.1297 0.00000 318 8.1377 0.00000 319 8.1440 0.00000 320 8.2181 0.00000 321 8.2230 0.00000 322 8.2363 0.00000 323 8.3683 0.00000 324 8.4229 0.00000 325 8.4269 0.00000 326 8.4273 0.00000 327 8.4453 0.00000 328 8.4510 0.00000 329 8.5236 0.00000 330 8.5646 0.00000 331 8.5981 0.00000 332 8.6511 0.00000 333 8.6597 0.00000 334 8.7436 0.00000 335 8.7772 0.00000 336 8.7792 0.00000 337 8.7901 0.00000 338 8.8090 0.00000 339 8.8254 0.00000 340 8.8326 0.00000 341 8.8568 0.00000 342 8.9013 0.00000 343 8.9130 0.00000 344 9.0065 0.00000 345 9.0284 0.00000 346 9.0399 0.00000 347 9.0512 0.00000 348 9.0856 0.00000 349 9.1304 0.00000 350 9.2144 0.00000 351 9.2228 0.00000 352 9.2459 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0472 2.00000 2 -28.0472 2.00000 3 -27.6102 2.00000 4 -27.6100 2.00000 5 -27.5472 2.00000 6 -27.5471 2.00000 7 -27.5404 2.00000 8 -27.5404 2.00000 9 -23.5646 2.00000 10 -23.5552 2.00000 11 -23.4923 2.00000 12 -23.4891 2.00000 13 -23.0483 2.00000 14 -23.0430 2.00000 15 -22.9907 2.00000 16 -22.9859 2.00000 17 -20.0053 2.00000 18 -19.9871 2.00000 19 -19.8671 2.00000 20 -19.8389 2.00000 21 -19.8386 2.00000 22 -19.8293 2.00000 23 -19.7589 2.00000 24 -19.7523 2.00000 25 -19.6485 2.00000 26 -19.6380 2.00000 27 -19.6342 2.00000 28 -19.6267 2.00000 29 -19.5930 2.00000 30 -19.5915 2.00000 31 -19.5894 2.00000 32 -19.5680 2.00000 33 -19.5667 2.00000 34 -19.5218 2.00000 35 -19.5139 2.00000 36 -19.4883 2.00000 37 -19.3687 2.00000 38 -19.3497 2.00000 39 -19.3090 2.00000 40 -19.3086 2.00000 41 -19.2952 2.00000 42 -19.2817 2.00000 43 -19.2595 2.00000 44 -19.2454 2.00000 45 -19.2435 2.00000 46 -19.1951 2.00000 47 -19.1702 2.00000 48 -19.1646 2.00000 49 -19.1328 2.00000 50 -19.1149 2.00000 51 -18.9142 2.00000 52 -18.8722 2.00000 53 -18.8610 2.00000 54 -18.8534 2.00000 55 -18.8383 2.00000 56 -18.8129 2.00000 57 -18.8027 2.00000 58 -18.8019 2.00000 59 -18.7503 2.00000 60 -18.7355 2.00000 61 -18.6974 2.00000 62 -18.6806 2.00000 63 -13.4571 2.00000 64 -13.4567 2.00000 65 -12.9384 2.00000 66 -12.9334 2.00000 67 -12.9022 2.00000 68 -12.9020 2.00000 69 -12.7730 2.00000 70 -12.7688 2.00000 71 -11.5632 2.00000 72 -11.5627 2.00000 73 -11.5513 2.00000 74 -11.5495 2.00000 75 -11.5195 2.00000 76 -11.5189 2.00000 77 -11.1622 2.00000 78 -11.1536 2.00000 79 -11.1441 2.00000 80 -11.1365 2.00000 81 -11.1247 2.00000 82 -11.1227 2.00000 83 -11.1154 2.00000 84 -11.1084 2.00000 85 -11.0921 2.00000 86 -11.0894 2.00000 87 -11.0698 2.00000 88 -11.0651 2.00000 89 -11.0423 2.00000 90 -11.0409 2.00000 91 -11.0405 2.00000 92 -11.0373 2.00000 93 -11.0292 2.00000 94 -11.0269 2.00000 95 -9.5277 2.00000 96 -9.3379 2.00000 97 -9.3000 2.00000 98 -9.1207 2.00000 99 -9.0449 2.00000 100 -8.8427 2.00000 101 -8.8412 2.00000 102 -8.6923 2.00000 103 -8.0854 2.00000 104 -8.0283 2.00000 105 -7.8429 2.00000 106 -7.7506 2.00000 107 -7.7358 2.00000 108 -7.7281 2.00000 109 -7.7050 2.00000 110 -7.6438 2.00000 111 -7.5869 2.00000 112 -7.5365 2.00000 113 -7.4914 2.00000 114 -7.4798 2.00000 115 -7.4585 2.00000 116 -7.4432 2.00000 117 -7.3922 2.00000 118 -7.3533 2.00000 119 -7.3461 2.00000 120 -7.3126 2.00000 121 -7.2902 2.00000 122 -7.2398 2.00000 123 -7.1339 2.00000 124 -7.1099 2.00000 125 -7.0420 2.00000 126 -6.9469 2.00000 127 -6.9446 2.00000 128 -6.9422 2.00000 129 -6.7590 2.00000 130 -6.7555 2.00000 131 -6.6711 2.00000 132 -6.6487 2.00000 133 -6.6390 2.00000 134 -6.6317 2.00000 135 -6.5847 2.00000 136 -6.5213 2.00000 137 -6.4452 2.00000 138 -6.3422 2.00000 139 -6.2841 2.00000 140 -6.2723 2.00000 141 -6.2462 2.00000 142 -6.1708 2.00000 143 -6.1463 2.00000 144 -6.0972 2.00000 145 -5.9223 2.00000 146 -5.9058 2.00000 147 -5.7342 2.00000 148 -5.6807 2.00000 149 -5.4067 2.00000 150 -5.3375 2.00000 151 -5.1942 2.00000 152 -5.1753 2.00000 153 -5.0155 2.00000 154 -4.9180 2.00000 155 -4.8808 2.00000 156 -4.7734 2.00000 157 -4.7533 2.00000 158 -4.7050 2.00000 159 -4.6702 2.00000 160 -4.5972 2.00000 161 -4.5862 2.00000 162 -4.5761 2.00000 163 -4.4943 2.00000 164 -4.3976 2.00000 165 -4.3310 2.00000 166 -4.2889 2.00000 167 -4.2472 2.00000 168 -4.2166 2.00000 169 -3.8696 2.00000 170 -3.8600 2.00000 171 -3.8206 2.00000 172 -3.7536 2.00000 173 -3.6643 2.00000 174 -3.6455 2.00000 175 -3.5767 2.00000 176 -3.5238 2.00000 177 -3.4114 2.00000 178 -3.3787 2.00000 179 -3.3501 2.00000 180 -3.3180 2.00000 181 -3.2801 2.00000 182 -3.2780 2.00000 183 -3.2431 2.00000 184 -3.2303 2.00000 185 -3.2114 2.00000 186 -3.1902 2.00000 187 -3.1712 2.00000 188 -3.1671 2.00000 189 -3.1536 2.00000 190 -3.1522 2.00000 191 -3.0755 2.00000 192 -3.0719 2.00000 193 -3.0306 2.00000 194 -3.0117 2.00000 195 -2.9093 2.00000 196 -2.8956 2.00000 197 -2.8726 2.00000 198 -2.8544 2.00000 199 -2.8312 2.00000 200 -2.7770 2.00000 201 -2.7414 2.00000 202 -2.6881 2.00000 203 -2.5892 2.00000 204 -2.5795 2.00000 205 -2.5783 2.00000 206 -2.5755 2.00000 207 -2.5003 2.00000 208 -2.4936 2.00000 209 -2.3713 2.00000 210 -2.3576 2.00000 211 -2.3278 2.00000 212 -2.3104 2.00000 213 -2.2543 2.00000 214 -2.2457 2.00000 215 -2.2303 2.00000 216 -2.2029 2.00000 217 -2.1815 2.00000 218 -2.0928 2.00000 219 -1.9982 2.00000 220 -1.9772 2.00000 221 -1.9099 2.00000 222 -1.9060 2.00000 223 -1.8810 2.00000 224 -1.8030 2.00000 225 -1.7747 2.00000 226 -1.7705 2.00000 227 -1.7652 2.00000 228 -1.7634 2.00000 229 -1.5874 2.00000 230 -1.5814 2.00000 231 -1.5694 2.00000 232 -1.5618 2.00000 233 -1.5400 2.00000 234 -1.5090 2.00000 235 -1.4319 2.00000 236 -1.4037 2.00000 237 -1.4028 2.00000 238 -1.3477 2.00000 239 -1.3214 2.00000 240 -1.2837 2.00000 241 -1.2611 2.00000 242 -1.2608 2.00000 243 -1.2543 2.00000 244 -1.2479 2.00000 245 -1.2153 2.00000 246 -1.1933 2.00000 247 -1.1432 2.00000 248 -1.1399 2.00000 249 -1.1146 2.00000 250 -1.1041 2.00000 251 -1.0603 2.00000 252 -1.0483 2.00000 253 -1.0439 2.00000 254 -1.0028 2.00000 255 -0.9787 2.00000 256 -0.9778 2.00000 257 -0.9704 2.00000 258 -0.9652 2.00000 259 -0.9230 2.00000 260 -0.9135 2.00000 261 -0.8958 2.00000 262 -0.8866 2.00000 263 -0.8730 2.00000 264 -0.8688 2.00000 265 -0.8471 2.00000 266 -0.8233 2.00000 267 -0.7939 2.00000 268 -0.7530 2.00000 269 -0.7398 2.00000 270 -0.7085 2.00000 271 -0.7014 2.00000 272 -0.6646 2.00000 273 -0.6462 2.00000 274 -0.6334 2.00000 275 -0.5761 2.00000 276 -0.5572 2.00000 277 -0.5172 2.00000 278 -0.4932 2.00000 279 -0.3876 2.00000 280 -0.3513 2.00000 281 5.2120 0.00000 282 5.4602 0.00000 283 6.2178 0.00000 284 6.2297 0.00000 285 6.3545 0.00000 286 6.3677 0.00000 287 6.5921 0.00000 288 6.7250 0.00000 289 6.8035 0.00000 290 6.8674 0.00000 291 7.0412 0.00000 292 7.0911 0.00000 293 7.1178 0.00000 294 7.1379 0.00000 295 7.2118 0.00000 296 7.2681 0.00000 297 7.3440 0.00000 298 7.3825 0.00000 299 7.4582 0.00000 300 7.6026 0.00000 301 7.6103 0.00000 302 7.6212 0.00000 303 7.7238 0.00000 304 7.7462 0.00000 305 7.7824 0.00000 306 7.8596 0.00000 307 7.8697 0.00000 308 7.9432 0.00000 309 7.9777 0.00000 310 8.0056 0.00000 311 8.0205 0.00000 312 8.0206 0.00000 313 8.0661 0.00000 314 8.0750 0.00000 315 8.1042 0.00000 316 8.1108 0.00000 317 8.1967 0.00000 318 8.2320 0.00000 319 8.2333 0.00000 320 8.2752 0.00000 321 8.3110 0.00000 322 8.3279 0.00000 323 8.3311 0.00000 324 8.3645 0.00000 325 8.4935 0.00000 326 8.4959 0.00000 327 8.5210 0.00000 328 8.5407 0.00000 329 8.5414 0.00000 330 8.5686 0.00000 331 8.6306 0.00000 332 8.7311 0.00000 333 8.7336 0.00000 334 8.7558 0.00000 335 8.7658 0.00000 336 8.7670 0.00000 337 8.7931 0.00000 338 8.8631 0.00000 339 8.8948 0.00000 340 8.9141 0.00000 341 8.9279 0.00000 342 8.9415 0.00000 343 8.9952 0.00000 344 8.9978 0.00000 345 9.0181 0.00000 346 9.1081 0.00000 347 9.1181 0.00000 348 9.1302 0.00000 349 9.1374 0.00000 350 9.1522 0.00000 351 9.2275 0.00000 352 9.2328 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0472 2.00000 2 -28.0472 2.00000 3 -27.6101 2.00000 4 -27.6101 2.00000 5 -27.5471 2.00000 6 -27.5471 2.00000 7 -27.5404 2.00000 8 -27.5404 2.00000 9 -23.5639 2.00000 10 -23.5560 2.00000 11 -23.4932 2.00000 12 -23.4882 2.00000 13 -23.0489 2.00000 14 -23.0424 2.00000 15 -22.9902 2.00000 16 -22.9865 2.00000 17 -20.0043 2.00000 18 -19.9885 2.00000 19 -19.8647 2.00000 20 -19.8463 2.00000 21 -19.8378 2.00000 22 -19.8244 2.00000 23 -19.7564 2.00000 24 -19.7562 2.00000 25 -19.6443 2.00000 26 -19.6382 2.00000 27 -19.6376 2.00000 28 -19.6259 2.00000 29 -19.5979 2.00000 30 -19.5924 2.00000 31 -19.5909 2.00000 32 -19.5681 2.00000 33 -19.5620 2.00000 34 -19.5185 2.00000 35 -19.5180 2.00000 36 -19.4879 2.00000 37 -19.3665 2.00000 38 -19.3518 2.00000 39 -19.3136 2.00000 40 -19.3037 2.00000 41 -19.2948 2.00000 42 -19.2829 2.00000 43 -19.2595 2.00000 44 -19.2501 2.00000 45 -19.2373 2.00000 46 -19.1991 2.00000 47 -19.1742 2.00000 48 -19.1581 2.00000 49 -19.1281 2.00000 50 -19.1198 2.00000 51 -18.9150 2.00000 52 -18.8720 2.00000 53 -18.8611 2.00000 54 -18.8537 2.00000 55 -18.8387 2.00000 56 -18.8123 2.00000 57 -18.8023 2.00000 58 -18.8020 2.00000 59 -18.7503 2.00000 60 -18.7358 2.00000 61 -18.6977 2.00000 62 -18.6806 2.00000 63 -13.4572 2.00000 64 -13.4566 2.00000 65 -12.9365 2.00000 66 -12.9354 2.00000 67 -12.9021 2.00000 68 -12.9020 2.00000 69 -12.7708 2.00000 70 -12.7707 2.00000 71 -11.5633 2.00000 72 -11.5628 2.00000 73 -11.5508 2.00000 74 -11.5499 2.00000 75 -11.5193 2.00000 76 -11.5191 2.00000 77 -11.1591 2.00000 78 -11.1590 2.00000 79 -11.1405 2.00000 80 -11.1400 2.00000 81 -11.1201 2.00000 82 -11.1194 2.00000 83 -11.1165 2.00000 84 -11.1152 2.00000 85 -11.0898 2.00000 86 -11.0897 2.00000 87 -11.0677 2.00000 88 -11.0675 2.00000 89 -11.0415 2.00000 90 -11.0413 2.00000 91 -11.0395 2.00000 92 -11.0393 2.00000 93 -11.0279 2.00000 94 -11.0277 2.00000 95 -9.5273 2.00000 96 -9.3379 2.00000 97 -9.2992 2.00000 98 -9.1233 2.00000 99 -9.0360 2.00000 100 -8.8548 2.00000 101 -8.8410 2.00000 102 -8.6881 2.00000 103 -8.0757 2.00000 104 -8.0363 2.00000 105 -7.8384 2.00000 106 -7.7620 2.00000 107 -7.7528 2.00000 108 -7.7114 2.00000 109 -7.6940 2.00000 110 -7.6087 2.00000 111 -7.5994 2.00000 112 -7.5823 2.00000 113 -7.5199 2.00000 114 -7.4704 2.00000 115 -7.4479 2.00000 116 -7.4031 2.00000 117 -7.3795 2.00000 118 -7.3779 2.00000 119 -7.3459 2.00000 120 -7.3162 2.00000 121 -7.2769 2.00000 122 -7.2368 2.00000 123 -7.1428 2.00000 124 -7.1000 2.00000 125 -7.0764 2.00000 126 -6.9363 2.00000 127 -6.9324 2.00000 128 -6.9150 2.00000 129 -6.8045 2.00000 130 -6.7532 2.00000 131 -6.7001 2.00000 132 -6.6743 2.00000 133 -6.6222 2.00000 134 -6.5996 2.00000 135 -6.5737 2.00000 136 -6.5333 2.00000 137 -6.4269 2.00000 138 -6.3137 2.00000 139 -6.3084 2.00000 140 -6.2691 2.00000 141 -6.2511 2.00000 142 -6.1639 2.00000 143 -6.1607 2.00000 144 -6.0964 2.00000 145 -5.9222 2.00000 146 -5.9049 2.00000 147 -5.7184 2.00000 148 -5.6983 2.00000 149 -5.3796 2.00000 150 -5.3467 2.00000 151 -5.2056 2.00000 152 -5.1926 2.00000 153 -4.9786 2.00000 154 -4.9729 2.00000 155 -4.8172 2.00000 156 -4.7898 2.00000 157 -4.7341 2.00000 158 -4.7239 2.00000 159 -4.6625 2.00000 160 -4.6161 2.00000 161 -4.5891 2.00000 162 -4.5703 2.00000 163 -4.4597 2.00000 164 -4.4476 2.00000 165 -4.3304 2.00000 166 -4.2958 2.00000 167 -4.2542 2.00000 168 -4.2090 2.00000 169 -3.8779 2.00000 170 -3.8587 2.00000 171 -3.8224 2.00000 172 -3.7456 2.00000 173 -3.6553 2.00000 174 -3.6550 2.00000 175 -3.5716 2.00000 176 -3.5147 2.00000 177 -3.3994 2.00000 178 -3.3950 2.00000 179 -3.3389 2.00000 180 -3.3218 2.00000 181 -3.3061 2.00000 182 -3.2701 2.00000 183 -3.2614 2.00000 184 -3.2346 2.00000 185 -3.2246 2.00000 186 -3.1788 2.00000 187 -3.1756 2.00000 188 -3.1499 2.00000 189 -3.1328 2.00000 190 -3.1302 2.00000 191 -3.0895 2.00000 192 -3.0551 2.00000 193 -3.0351 2.00000 194 -3.0149 2.00000 195 -2.9100 2.00000 196 -2.8733 2.00000 197 -2.8611 2.00000 198 -2.8555 2.00000 199 -2.7964 2.00000 200 -2.7899 2.00000 201 -2.7471 2.00000 202 -2.7420 2.00000 203 -2.5942 2.00000 204 -2.5941 2.00000 205 -2.5777 2.00000 206 -2.5642 2.00000 207 -2.4993 2.00000 208 -2.4928 2.00000 209 -2.3602 2.00000 210 -2.3269 2.00000 211 -2.3247 2.00000 212 -2.3174 2.00000 213 -2.2684 2.00000 214 -2.2592 2.00000 215 -2.2115 2.00000 216 -2.2102 2.00000 217 -2.1887 2.00000 218 -2.1097 2.00000 219 -2.0018 2.00000 220 -1.9834 2.00000 221 -1.9035 2.00000 222 -1.8946 2.00000 223 -1.8864 2.00000 224 -1.7990 2.00000 225 -1.7858 2.00000 226 -1.7806 2.00000 227 -1.7732 2.00000 228 -1.7597 2.00000 229 -1.5980 2.00000 230 -1.5786 2.00000 231 -1.5690 2.00000 232 -1.5566 2.00000 233 -1.5108 2.00000 234 -1.5056 2.00000 235 -1.4377 2.00000 236 -1.4064 2.00000 237 -1.4021 2.00000 238 -1.3556 2.00000 239 -1.3217 2.00000 240 -1.2749 2.00000 241 -1.2618 2.00000 242 -1.2552 2.00000 243 -1.2535 2.00000 244 -1.2464 2.00000 245 -1.2135 2.00000 246 -1.1880 2.00000 247 -1.1700 2.00000 248 -1.1311 2.00000 249 -1.1278 2.00000 250 -1.0911 2.00000 251 -1.0683 2.00000 252 -1.0640 2.00000 253 -1.0392 2.00000 254 -1.0011 2.00000 255 -0.9808 2.00000 256 -0.9704 2.00000 257 -0.9663 2.00000 258 -0.9532 2.00000 259 -0.9426 2.00000 260 -0.9288 2.00000 261 -0.8877 2.00000 262 -0.8769 2.00000 263 -0.8665 2.00000 264 -0.8620 2.00000 265 -0.8228 2.00000 266 -0.8200 2.00000 267 -0.7957 2.00000 268 -0.7462 2.00000 269 -0.7388 2.00000 270 -0.7065 2.00000 271 -0.7049 2.00000 272 -0.6643 2.00000 273 -0.6570 2.00000 274 -0.6460 2.00000 275 -0.5771 2.00000 276 -0.5646 2.00000 277 -0.5592 2.00000 278 -0.4313 2.00000 279 -0.3922 2.00000 280 -0.3744 2.00000 281 5.3984 0.00000 282 5.6779 0.00000 283 5.7714 0.00000 284 5.8774 0.00000 285 6.4265 0.00000 286 6.4592 0.00000 287 6.5711 0.00000 288 6.6912 0.00000 289 6.8065 0.00000 290 6.8980 0.00000 291 7.1000 0.00000 292 7.1253 0.00000 293 7.1362 0.00000 294 7.2298 0.00000 295 7.2535 0.00000 296 7.4002 0.00000 297 7.4084 0.00000 298 7.4840 0.00000 299 7.4908 0.00000 300 7.5616 0.00000 301 7.5848 0.00000 302 7.6571 0.00000 303 7.6811 0.00000 304 7.7842 0.00000 305 7.8207 0.00000 306 7.8476 0.00000 307 7.8556 0.00000 308 7.8803 0.00000 309 7.9258 0.00000 310 7.9518 0.00000 311 7.9910 0.00000 312 7.9933 0.00000 313 8.0568 0.00000 314 8.0964 0.00000 315 8.1067 0.00000 316 8.1082 0.00000 317 8.1492 0.00000 318 8.1560 0.00000 319 8.2467 0.00000 320 8.2485 0.00000 321 8.3461 0.00000 322 8.3621 0.00000 323 8.3816 0.00000 324 8.3958 0.00000 325 8.4235 0.00000 326 8.4576 0.00000 327 8.4986 0.00000 328 8.5159 0.00000 329 8.5525 0.00000 330 8.5597 0.00000 331 8.6076 0.00000 332 8.6468 0.00000 333 8.6659 0.00000 334 8.7269 0.00000 335 8.7602 0.00000 336 8.7679 0.00000 337 8.8066 0.00000 338 8.8331 0.00000 339 8.8934 0.00000 340 8.9272 0.00000 341 8.9346 0.00000 342 8.9913 0.00000 343 9.0111 0.00000 344 9.0153 0.00000 345 9.0814 0.00000 346 9.0827 0.00000 347 9.1208 0.00000 348 9.1289 0.00000 349 9.1712 0.00000 350 9.1923 0.00000 351 9.2108 0.00000 352 9.2464 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0472 2.00000 2 -28.0472 2.00000 3 -27.6102 2.00000 4 -27.6101 2.00000 5 -27.5472 2.00000 6 -27.5471 2.00000 7 -27.5404 2.00000 8 -27.5404 2.00000 9 -23.5632 2.00000 10 -23.5568 2.00000 11 -23.4940 2.00000 12 -23.4875 2.00000 13 -23.0495 2.00000 14 -23.0418 2.00000 15 -22.9897 2.00000 16 -22.9871 2.00000 17 -20.0064 2.00000 18 -19.9859 2.00000 19 -19.8670 2.00000 20 -19.8390 2.00000 21 -19.8372 2.00000 22 -19.8292 2.00000 23 -19.7573 2.00000 24 -19.7562 2.00000 25 -19.6430 2.00000 26 -19.6409 2.00000 27 -19.6382 2.00000 28 -19.6254 2.00000 29 -19.5946 2.00000 30 -19.5946 2.00000 31 -19.5910 2.00000 32 -19.5681 2.00000 33 -19.5614 2.00000 34 -19.5194 2.00000 35 -19.5183 2.00000 36 -19.4872 2.00000 37 -19.3630 2.00000 38 -19.3537 2.00000 39 -19.3194 2.00000 40 -19.2977 2.00000 41 -19.2955 2.00000 42 -19.2838 2.00000 43 -19.2583 2.00000 44 -19.2539 2.00000 45 -19.2316 2.00000 46 -19.2044 2.00000 47 -19.1765 2.00000 48 -19.1506 2.00000 49 -19.1254 2.00000 50 -19.1251 2.00000 51 -18.9142 2.00000 52 -18.8731 2.00000 53 -18.8610 2.00000 54 -18.8542 2.00000 55 -18.8391 2.00000 56 -18.8116 2.00000 57 -18.8019 2.00000 58 -18.8019 2.00000 59 -18.7500 2.00000 60 -18.7361 2.00000 61 -18.6980 2.00000 62 -18.6805 2.00000 63 -13.4578 2.00000 64 -13.4561 2.00000 65 -12.9372 2.00000 66 -12.9347 2.00000 67 -12.9027 2.00000 68 -12.9010 2.00000 69 -12.7730 2.00000 70 -12.7685 2.00000 71 -11.5635 2.00000 72 -11.5629 2.00000 73 -11.5521 2.00000 74 -11.5487 2.00000 75 -11.5194 2.00000 76 -11.5191 2.00000 77 -11.1620 2.00000 78 -11.1539 2.00000 79 -11.1445 2.00000 80 -11.1359 2.00000 81 -11.1241 2.00000 82 -11.1235 2.00000 83 -11.1148 2.00000 84 -11.1098 2.00000 85 -11.0930 2.00000 86 -11.0890 2.00000 87 -11.0700 2.00000 88 -11.0646 2.00000 89 -11.0426 2.00000 90 -11.0417 2.00000 91 -11.0402 2.00000 92 -11.0369 2.00000 93 -11.0291 2.00000 94 -11.0266 2.00000 95 -9.5261 2.00000 96 -9.3384 2.00000 97 -9.2975 2.00000 98 -9.1266 2.00000 99 -9.0283 2.00000 100 -8.8560 2.00000 101 -8.8515 2.00000 102 -8.6830 2.00000 103 -8.0840 2.00000 104 -8.0201 2.00000 105 -7.8371 2.00000 106 -7.7898 2.00000 107 -7.7444 2.00000 108 -7.7088 2.00000 109 -7.6870 2.00000 110 -7.6406 2.00000 111 -7.5940 2.00000 112 -7.5241 2.00000 113 -7.5061 2.00000 114 -7.4905 2.00000 115 -7.4563 2.00000 116 -7.4349 2.00000 117 -7.3718 2.00000 118 -7.3630 2.00000 119 -7.3436 2.00000 120 -7.3307 2.00000 121 -7.2754 2.00000 122 -7.2153 2.00000 123 -7.1673 2.00000 124 -7.1190 2.00000 125 -7.0385 2.00000 126 -6.9331 2.00000 127 -6.9243 2.00000 128 -6.9217 2.00000 129 -6.8267 2.00000 130 -6.7616 2.00000 131 -6.6741 2.00000 132 -6.6653 2.00000 133 -6.6581 2.00000 134 -6.6307 2.00000 135 -6.5475 2.00000 136 -6.5194 2.00000 137 -6.4180 2.00000 138 -6.3150 2.00000 139 -6.3053 2.00000 140 -6.2683 2.00000 141 -6.2502 2.00000 142 -6.1903 2.00000 143 -6.1409 2.00000 144 -6.0952 2.00000 145 -5.9388 2.00000 146 -5.8828 2.00000 147 -5.7203 2.00000 148 -5.7075 2.00000 149 -5.3915 2.00000 150 -5.2921 2.00000 151 -5.2427 2.00000 152 -5.1887 2.00000 153 -5.0043 2.00000 154 -4.9619 2.00000 155 -4.8568 2.00000 156 -4.7526 2.00000 157 -4.7346 2.00000 158 -4.6746 2.00000 159 -4.6605 2.00000 160 -4.6363 2.00000 161 -4.6015 2.00000 162 -4.5584 2.00000 163 -4.5078 2.00000 164 -4.4289 2.00000 165 -4.3232 2.00000 166 -4.3050 2.00000 167 -4.2515 2.00000 168 -4.2124 2.00000 169 -3.8800 2.00000 170 -3.8536 2.00000 171 -3.8311 2.00000 172 -3.7417 2.00000 173 -3.6627 2.00000 174 -3.6587 2.00000 175 -3.5283 2.00000 176 -3.5088 2.00000 177 -3.4197 2.00000 178 -3.3953 2.00000 179 -3.3398 2.00000 180 -3.3071 2.00000 181 -3.3006 2.00000 182 -3.2867 2.00000 183 -3.2758 2.00000 184 -3.2328 2.00000 185 -3.2132 2.00000 186 -3.1842 2.00000 187 -3.1541 2.00000 188 -3.1360 2.00000 189 -3.1305 2.00000 190 -3.1172 2.00000 191 -3.1010 2.00000 192 -3.0811 2.00000 193 -3.0434 2.00000 194 -3.0254 2.00000 195 -2.9158 2.00000 196 -2.9117 2.00000 197 -2.8512 2.00000 198 -2.8166 2.00000 199 -2.7748 2.00000 200 -2.7740 2.00000 201 -2.7541 2.00000 202 -2.7465 2.00000 203 -2.6070 2.00000 204 -2.5942 2.00000 205 -2.5778 2.00000 206 -2.5579 2.00000 207 -2.4898 2.00000 208 -2.4836 2.00000 209 -2.3996 2.00000 210 -2.3253 2.00000 211 -2.3183 2.00000 212 -2.3009 2.00000 213 -2.2811 2.00000 214 -2.2503 2.00000 215 -2.2301 2.00000 216 -2.1933 2.00000 217 -2.1727 2.00000 218 -2.1257 2.00000 219 -2.0104 2.00000 220 -1.9724 2.00000 221 -1.9119 2.00000 222 -1.8945 2.00000 223 -1.8908 2.00000 224 -1.8254 2.00000 225 -1.7805 2.00000 226 -1.7727 2.00000 227 -1.7724 2.00000 228 -1.7718 2.00000 229 -1.5888 2.00000 230 -1.5698 2.00000 231 -1.5690 2.00000 232 -1.5664 2.00000 233 -1.5040 2.00000 234 -1.4941 2.00000 235 -1.4251 2.00000 236 -1.4093 2.00000 237 -1.4007 2.00000 238 -1.3371 2.00000 239 -1.3143 2.00000 240 -1.3022 2.00000 241 -1.2846 2.00000 242 -1.2823 2.00000 243 -1.2703 2.00000 244 -1.2329 2.00000 245 -1.2227 2.00000 246 -1.2133 2.00000 247 -1.1589 2.00000 248 -1.1485 2.00000 249 -1.1097 2.00000 250 -1.0694 2.00000 251 -1.0675 2.00000 252 -1.0379 2.00000 253 -1.0345 2.00000 254 -0.9867 2.00000 255 -0.9774 2.00000 256 -0.9767 2.00000 257 -0.9457 2.00000 258 -0.9329 2.00000 259 -0.9241 2.00000 260 -0.9172 2.00000 261 -0.9112 2.00000 262 -0.9074 2.00000 263 -0.8989 2.00000 264 -0.8705 2.00000 265 -0.8314 2.00000 266 -0.7992 2.00000 267 -0.7907 2.00000 268 -0.7440 2.00000 269 -0.7244 2.00000 270 -0.7018 2.00000 271 -0.6994 2.00000 272 -0.6826 2.00000 273 -0.6582 2.00000 274 -0.6454 2.00000 275 -0.5872 2.00000 276 -0.5612 2.00000 277 -0.5573 2.00000 278 -0.4683 2.00000 279 -0.3809 2.00000 280 -0.3537 2.00000 281 5.4929 0.00000 282 5.7120 0.00000 283 5.9253 0.00000 284 5.9301 0.00000 285 6.0799 0.00000 286 6.2137 0.00000 287 6.3530 0.00000 288 6.7345 0.00000 289 6.9798 0.00000 290 6.9898 0.00000 291 7.1492 0.00000 292 7.1655 0.00000 293 7.2310 0.00000 294 7.2506 0.00000 295 7.3484 0.00000 296 7.3824 0.00000 297 7.4311 0.00000 298 7.4558 0.00000 299 7.5020 0.00000 300 7.5910 0.00000 301 7.6375 0.00000 302 7.6468 0.00000 303 7.7263 0.00000 304 7.7470 0.00000 305 7.7842 0.00000 306 7.8107 0.00000 307 7.8652 0.00000 308 7.8993 0.00000 309 7.9269 0.00000 310 7.9296 0.00000 311 7.9836 0.00000 312 8.0137 0.00000 313 8.0323 0.00000 314 8.0701 0.00000 315 8.1319 0.00000 316 8.1398 0.00000 317 8.1725 0.00000 318 8.1968 0.00000 319 8.2023 0.00000 320 8.2355 0.00000 321 8.2695 0.00000 322 8.2912 0.00000 323 8.3444 0.00000 324 8.3509 0.00000 325 8.3971 0.00000 326 8.4104 0.00000 327 8.4811 0.00000 328 8.5385 0.00000 329 8.5407 0.00000 330 8.6551 0.00000 331 8.6632 0.00000 332 8.7019 0.00000 333 8.7181 0.00000 334 8.7316 0.00000 335 8.7709 0.00000 336 8.7927 0.00000 337 8.8009 0.00000 338 8.8339 0.00000 339 8.8869 0.00000 340 8.9325 0.00000 341 8.9393 0.00000 342 8.9488 0.00000 343 8.9630 0.00000 344 9.0056 0.00000 345 9.0339 0.00000 346 9.0598 0.00000 347 9.1491 0.00000 348 9.1758 0.00000 349 9.1850 0.00000 350 9.1996 0.00000 351 9.2335 0.00000 352 9.2672 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.721 0.138 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.138 -2.152 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.742 -0.000 -0.000 -16.496 -0.000 -0.000 -0.001 -0.001 -0.000 -16.744 0.001 -0.000 -16.497 0.001 -0.001 -0.001 -0.000 0.001 -16.744 -0.000 0.001 -16.497 -0.000 -0.000 -16.496 -0.000 -0.000 -16.246 -0.000 -0.000 -0.001 -0.001 -0.000 -16.497 0.001 -0.000 -16.247 0.001 -0.001 -0.001 -0.000 0.001 -16.497 -0.000 0.001 -16.248 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.024 0.000 0.019 0.025 0.000 0.000 0.000 -0.000 0.000 -0.006 0.221 0.000 0.091 0.023 0.000 -0.079 -0.009 0.000 0.000 0.002 -0.001 -0.001 0.000 0.000 3.355 0.000 0.000 -1.330 0.000 0.000 0.033 0.012 0.000 0.000 0.000 -0.019 0.091 0.000 3.284 -0.001 0.000 -1.281 0.008 0.000 0.000 0.035 -0.016 -0.008 -0.024 0.023 0.000 -0.001 3.263 0.000 0.008 -1.258 0.000 0.000 -0.021 -0.011 -0.006 0.000 0.000 -1.330 0.000 0.000 1.316 0.000 0.000 -0.026 -0.010 0.000 0.000 0.000 0.019 -0.079 0.000 -1.281 0.008 0.000 1.289 -0.014 0.000 0.000 -0.028 0.016 0.007 0.025 -0.009 0.000 0.008 -1.258 0.000 -0.014 1.263 0.000 0.000 0.017 0.010 0.007 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.012 0.000 0.000 -0.010 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.002 0.000 0.035 -0.021 0.000 -0.028 0.017 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.016 -0.011 0.000 0.016 0.010 0.000 0.000 0.002 0.003 -0.000 0.000 -0.001 0.000 -0.008 -0.006 0.000 0.007 0.007 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2989315 Edisp (eV): -12.62689 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.73560 1157.73560 1157.73560 Ewald -5281.99841 -8274.25418 -7395.83996 0.00000 0.00000 433.86588 Hartree 5940.82791 3877.12647 4301.29182 0.00001 0.00005 285.88175 E(xc) -2509.52940 -2513.88910 -2511.47056 0.00014 0.00002 1.23535 Local -8942.93610 -4084.24901 -5215.64328 0.00167 -0.00005 -691.15741 n-local -688.36235 -696.30681 -689.71174 -0.01474 -0.00009 -1.21974 augment 157.12488 169.42162 157.34823 -0.00059 0.00003 -1.17839 Kinetic 10180.30888 10377.87689 10210.03541 0.06228 0.00002 -26.95970 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.74431 -14.59427 -13.51790 0.00000 0.00000 0.31500 ------------------------------------------------------------------------------------- Total -0.57330 -1.13279 0.22762 0.00000 0.00000 0.78273 in kB -0.61585 -1.21687 0.24452 0.00000 0.00000 0.84082 external pressure = -0.53 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1491.47 direct lattice vectors reciprocal lattice vectors 19.705831529 0.000000000 -0.119442835 0.050774677 -0.062380379 0.004665231 9.852915765 8.015340820 -0.059721418 0.000000000 0.124760758 0.000000000 -0.868094385 0.000000000 9.448022812 0.000641898 0.000000000 0.105901229 length of vectors 19.706193515 12.701543378 9.487819713 0.080567636 0.124760758 0.105903174 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.519E-05 0.542E+02 0.130E+03 0.199E-11 -.547E+02 0.572E+00 0.000E+00 0.536E+00 -.128E-03 0.363E-06 0.147E-02 0.130E+03 -.519E-05 -.542E+02 -.130E+03 -.123E-10 0.547E+02 -.572E+00 0.000E+00 -.536E+00 0.128E-03 -.363E-06 -.147E-02 -.131E+03 -.503E-05 0.514E+02 0.130E+03 -.665E-13 -.520E+02 0.946E+00 0.000E+00 0.526E+00 0.688E-02 -.228E-06 0.378E-02 0.131E+03 0.503E-05 -.514E+02 -.130E+03 -.101E-10 0.520E+02 -.946E+00 0.000E+00 -.526E+00 -.688E-02 0.228E-06 -.378E-02 -.327E+02 -.766E+02 -.657E+02 0.322E+02 0.760E+02 0.664E+02 0.430E+00 0.636E+00 -.504E+00 0.152E-02 0.902E-03 -.509E-02 0.327E+02 -.766E+02 0.657E+02 -.322E+02 0.760E+02 -.664E+02 -.430E+00 0.636E+00 0.504E+00 -.152E-02 0.902E-03 0.509E-02 0.327E+02 0.766E+02 0.657E+02 -.322E+02 -.760E+02 -.664E+02 -.430E+00 -.636E+00 0.504E+00 -.152E-02 -.902E-03 0.509E-02 -.327E+02 0.766E+02 -.657E+02 0.322E+02 -.760E+02 0.664E+02 0.430E+00 -.636E+00 -.504E+00 0.152E-02 -.902E-03 -.509E-02 -.723E-12 -.306E-14 -.204E-11 0.173E-12 0.218E-11 -.941E-12 -.170E-27 0.000E+00 0.000E+00 0.444E-12 0.181E-12 -.180E-11 0.216E-13 0.144E-12 0.380E-13 0.411E-13 0.622E-12 0.345E-12 0.884E-28 0.000E+00 -.505E-28 -.708E-12 -.116E-11 0.427E-12 -.740E-13 -.417E-13 -.261E-13 -.296E-11 -.833E-12 0.688E-11 -.227E-27 0.000E+00 -.404E-27 0.536E-12 0.820E-12 -.269E-12 -.379E-12 -.370E-12 0.189E-11 0.223E-11 0.175E-11 -.524E-13 -.394E-28 0.000E+00 -.252E-28 -.404E-12 -.309E-12 -.114E-11 -.245E+01 0.301E+01 0.668E+01 0.237E+01 -.295E+01 -.734E+01 0.109E+00 -.667E-01 0.648E+00 -.171E-03 0.113E-02 0.159E-02 0.245E+01 0.301E+01 -.668E+01 -.237E+01 -.295E+01 0.734E+01 -.109E+00 -.667E-01 -.648E+00 0.170E-03 0.113E-02 -.159E-02 0.245E+01 -.301E+01 -.668E+01 -.237E+01 0.295E+01 0.734E+01 -.109E+00 0.667E-01 -.648E+00 0.171E-03 -.113E-02 -.159E-02 -.245E+01 -.301E+01 0.668E+01 0.237E+01 0.295E+01 -.734E+01 0.109E+00 0.667E-01 0.648E+00 -.170E-03 -.113E-02 0.159E-02 -.606E+02 -.229E+01 -.141E+01 0.598E+02 0.707E+00 0.257E+01 0.995E+00 0.167E+01 -.121E+01 0.338E-02 -.598E-03 0.366E-03 0.606E+02 -.229E+01 0.141E+01 -.598E+02 0.707E+00 -.257E+01 -.995E+00 0.167E+01 0.121E+01 -.338E-02 -.599E-03 -.366E-03 0.606E+02 0.229E+01 0.141E+01 -.598E+02 -.707E+00 -.257E+01 -.995E+00 -.167E+01 0.121E+01 -.338E-02 0.598E-03 -.366E-03 -.606E+02 0.229E+01 -.141E+01 0.598E+02 -.707E+00 0.257E+01 0.995E+00 -.167E+01 -.121E+01 0.338E-02 0.599E-03 0.366E-03 0.407E+02 0.493E+01 0.895E+01 -.429E+02 -.444E+01 -.842E+01 0.214E+01 -.497E+00 -.553E+00 -.208E-02 0.163E-02 0.137E-03 -.407E+02 0.493E+01 -.895E+01 0.429E+02 -.444E+01 0.842E+01 -.214E+01 -.497E+00 0.553E+00 0.208E-02 0.163E-02 -.136E-03 -.407E+02 -.493E+01 -.895E+01 0.429E+02 0.444E+01 0.842E+01 -.214E+01 0.497E+00 0.553E+00 0.208E-02 -.163E-02 -.137E-03 0.407E+02 -.493E+01 0.895E+01 -.429E+02 0.444E+01 -.842E+01 0.214E+01 0.497E+00 -.553E+00 -.208E-02 -.163E-02 0.136E-03 0.249E+02 -.475E-05 -.565E+02 -.253E+02 -.571E-11 0.568E+02 0.477E+00 0.542E-19 -.277E+00 0.239E-02 -.180E-06 0.105E-01 -.249E+02 0.475E-05 0.565E+02 0.253E+02 -.398E-11 -.568E+02 -.477E+00 -.542E-19 0.277E+00 -.239E-02 0.180E-06 -.105E-01 0.267E+02 -.190E-05 0.808E+02 -.271E+02 -.797E-11 -.814E+02 0.378E+00 0.000E+00 0.675E+00 0.265E-02 -.601E-07 0.530E-02 -.267E+02 0.190E-05 -.808E+02 0.271E+02 -.536E-11 0.814E+02 -.378E+00 0.000E+00 -.675E+00 -.265E-02 0.601E-07 -.530E-02 0.220E+02 -.815E+02 0.319E+02 -.222E+02 0.817E+02 -.323E+02 0.202E+00 -.165E+00 0.339E+00 0.594E-03 0.197E-02 0.116E-02 -.220E+02 -.815E+02 -.319E+02 0.222E+02 0.817E+02 0.323E+02 -.202E+00 -.165E+00 -.339E+00 -.595E-03 0.197E-02 -.116E-02 -.220E+02 0.815E+02 -.319E+02 0.222E+02 -.817E+02 0.323E+02 -.202E+00 0.165E+00 -.339E+00 -.594E-03 -.197E-02 -.116E-02 0.220E+02 0.815E+02 0.319E+02 -.222E+02 -.817E+02 -.323E+02 0.202E+00 0.165E+00 0.339E+00 0.595E-03 -.197E-02 0.116E-02 0.314E+02 -.209E+03 0.971E+02 -.413E+02 0.244E+03 -.117E+03 0.993E+01 -.350E+02 0.197E+02 0.173E-02 0.153E-02 0.652E-03 -.314E+02 -.209E+03 -.971E+02 0.413E+02 0.244E+03 0.117E+03 -.993E+01 -.350E+02 -.197E+02 -.173E-02 0.153E-02 -.651E-03 -.314E+02 0.209E+03 -.971E+02 0.413E+02 -.244E+03 0.117E+03 -.993E+01 0.350E+02 -.197E+02 -.173E-02 -.153E-02 -.652E-03 0.314E+02 0.209E+03 0.971E+02 -.413E+02 -.244E+03 -.117E+03 0.993E+01 0.350E+02 0.197E+02 0.173E-02 -.153E-02 0.651E-03 -.196E+00 0.223E+03 0.122E+03 -.898E+01 -.258E+03 -.144E+03 0.919E+01 0.352E+02 0.223E+02 0.222E-03 0.430E-03 0.638E-02 0.196E+00 0.223E+03 -.122E+03 0.898E+01 -.258E+03 0.144E+03 -.919E+01 0.352E+02 -.223E+02 -.222E-03 0.430E-03 -.638E-02 0.196E+00 -.223E+03 -.122E+03 0.898E+01 0.258E+03 0.144E+03 -.919E+01 -.352E+02 -.223E+02 -.222E-03 -.430E-03 -.638E-02 -.196E+00 -.223E+03 0.122E+03 -.898E+01 0.258E+03 -.144E+03 0.919E+01 -.352E+02 0.223E+02 0.222E-03 -.430E-03 0.638E-02 0.324E+02 -.178E+00 -.244E+03 -.468E+02 -.558E+00 0.286E+03 0.144E+02 0.720E+00 -.420E+02 0.872E-03 0.234E-02 -.180E-02 -.324E+02 -.178E+00 0.244E+03 0.468E+02 -.558E+00 -.286E+03 -.144E+02 0.720E+00 0.420E+02 -.872E-03 0.234E-02 0.180E-02 -.324E+02 0.178E+00 0.244E+03 0.468E+02 0.558E+00 -.286E+03 -.144E+02 -.720E+00 0.420E+02 -.872E-03 -.234E-02 0.180E-02 0.324E+02 0.178E+00 -.244E+03 -.468E+02 0.558E+00 0.286E+03 0.144E+02 -.720E+00 -.420E+02 0.872E-03 -.234E-02 -.180E-02 -.153E+02 -.203E+03 0.108E+03 0.713E+01 0.237E+03 -.126E+03 0.823E+01 -.339E+02 0.178E+02 0.341E-03 0.263E-02 0.230E-02 0.153E+02 -.203E+03 -.108E+03 -.713E+01 0.237E+03 0.126E+03 -.823E+01 -.339E+02 -.178E+02 -.341E-03 0.263E-02 -.230E-02 0.153E+02 0.203E+03 -.108E+03 -.713E+01 -.237E+03 0.126E+03 -.823E+01 0.339E+02 -.178E+02 -.341E-03 -.263E-02 -.230E-02 -.153E+02 0.203E+03 0.108E+03 0.713E+01 -.237E+03 -.126E+03 0.823E+01 0.339E+02 0.178E+02 0.341E-03 -.263E-02 0.230E-02 0.220E+02 0.197E+03 0.108E+03 -.328E+02 -.231E+03 -.126E+03 0.109E+02 0.337E+02 0.181E+02 0.411E-02 0.149E-02 0.504E-02 -.220E+02 0.197E+03 -.108E+03 0.328E+02 -.231E+03 0.126E+03 -.109E+02 0.337E+02 -.181E+02 -.411E-02 0.149E-02 -.504E-02 -.220E+02 -.197E+03 -.108E+03 0.328E+02 0.231E+03 0.126E+03 -.109E+02 -.337E+02 -.181E+02 -.411E-02 -.149E-02 -.504E-02 0.220E+02 -.197E+03 0.108E+03 -.328E+02 0.231E+03 -.126E+03 0.109E+02 -.337E+02 0.181E+02 0.411E-02 -.149E-02 0.504E-02 0.359E+02 0.804E-01 -.213E+03 -.477E+02 0.134E+01 0.251E+03 0.119E+02 -.141E+01 -.381E+02 0.469E-02 0.496E-02 0.283E-02 -.359E+02 0.804E-01 0.213E+03 0.477E+02 0.134E+01 -.251E+03 -.119E+02 -.141E+01 0.381E+02 -.469E-02 0.496E-02 -.283E-02 -.359E+02 -.804E-01 0.213E+03 0.477E+02 -.134E+01 -.251E+03 -.119E+02 0.141E+01 0.381E+02 -.469E-02 -.496E-02 -.283E-02 0.359E+02 -.804E-01 -.213E+03 -.477E+02 -.134E+01 0.251E+03 0.119E+02 0.141E+01 -.381E+02 0.469E-02 -.496E-02 0.283E-02 -.250E+03 -.486E+02 -.914E+01 0.290E+03 0.551E+02 0.127E+02 -.407E+02 -.644E+01 -.363E+01 0.125E-02 -.765E-03 -.890E-03 0.250E+03 -.486E+02 0.914E+01 -.290E+03 0.551E+02 -.127E+02 0.407E+02 -.644E+01 0.363E+01 -.125E-02 -.765E-03 0.890E-03 0.250E+03 0.486E+02 0.914E+01 -.290E+03 -.551E+02 -.127E+02 0.407E+02 0.644E+01 0.363E+01 -.125E-02 0.765E-03 0.890E-03 -.250E+03 0.486E+02 -.914E+01 0.290E+03 -.551E+02 0.127E+02 -.407E+02 0.644E+01 -.363E+01 0.125E-02 0.765E-03 -.890E-03 -.265E+03 0.181E+02 0.980E+00 0.311E+03 -.189E+02 -.329E+00 -.467E+02 0.701E+00 -.672E+00 0.333E-02 0.173E-02 0.296E-02 0.265E+03 0.181E+02 -.980E+00 -.311E+03 -.189E+02 0.329E+00 0.467E+02 0.701E+00 0.672E+00 -.333E-02 0.173E-02 -.296E-02 0.265E+03 -.181E+02 -.980E+00 -.311E+03 0.189E+02 0.329E+00 0.467E+02 -.701E+00 0.672E+00 -.333E-02 -.173E-02 -.296E-02 -.265E+03 -.181E+02 0.980E+00 0.311E+03 0.189E+02 -.329E+00 -.467E+02 -.701E+00 -.672E+00 0.333E-02 -.173E-02 0.296E-02 0.202E+00 -.829E-05 -.115E+03 -.137E+02 0.888E-12 0.812E+02 0.135E+02 0.000E+00 0.335E+02 -.754E-02 0.125E-06 0.866E-02 -.202E+00 0.829E-05 0.115E+03 0.137E+02 -.189E-11 -.812E+02 -.135E+02 0.000E+00 -.335E+02 0.754E-02 -.125E-06 -.866E-02 0.264E+01 0.337E-05 -.114E+03 -.793E+01 -.175E-11 0.811E+02 0.532E+01 0.000E+00 0.326E+02 0.331E-02 0.118E-06 -.373E-02 -.264E+01 -.337E-05 0.114E+03 0.793E+01 0.103E-10 -.811E+02 -.532E+01 0.000E+00 -.326E+02 -.331E-02 -.118E-06 0.373E-02 0.227E+02 0.553E+02 0.138E+01 -.270E+02 -.233E+02 -.120E+02 0.435E+01 -.320E+02 0.106E+02 0.569E-02 0.999E-03 -.121E-02 -.227E+02 0.553E+02 -.138E+01 0.270E+02 -.233E+02 0.120E+02 -.435E+01 -.320E+02 -.106E+02 -.569E-02 0.999E-03 0.121E-02 -.227E+02 -.553E+02 -.138E+01 0.270E+02 0.233E+02 0.120E+02 -.435E+01 0.320E+02 -.106E+02 -.569E-02 -.999E-03 0.121E-02 0.227E+02 -.553E+02 0.138E+01 -.270E+02 0.233E+02 -.120E+02 0.435E+01 0.320E+02 0.106E+02 0.569E-02 -.999E-03 -.121E-02 0.175E+02 -.103E+03 0.158E+03 -.522E+02 0.968E+02 -.177E+03 0.347E+02 0.661E+01 0.195E+02 0.438E-03 0.253E-02 0.517E-02 -.175E+02 -.103E+03 -.158E+03 0.522E+02 0.968E+02 0.177E+03 -.347E+02 0.661E+01 -.195E+02 -.438E-03 0.253E-02 -.517E-02 -.175E+02 0.103E+03 -.158E+03 0.522E+02 -.968E+02 0.177E+03 -.347E+02 -.661E+01 -.195E+02 -.438E-03 -.253E-02 -.517E-02 0.175E+02 0.103E+03 0.158E+03 -.522E+02 -.968E+02 -.177E+03 0.347E+02 -.661E+01 0.195E+02 0.438E-03 -.253E-02 0.517E-02 0.247E+02 0.136E+03 0.480E+02 -.615E+02 -.128E+03 -.397E+02 0.367E+02 -.785E+01 -.826E+01 0.748E-02 0.136E-01 -.200E-01 -.247E+02 0.136E+03 -.480E+02 0.615E+02 -.128E+03 0.397E+02 -.367E+02 -.785E+01 0.826E+01 -.748E-02 0.136E-01 0.200E-01 -.247E+02 -.136E+03 -.480E+02 0.615E+02 0.128E+03 0.397E+02 -.367E+02 0.785E+01 0.826E+01 -.748E-02 -.136E-01 0.200E-01 0.247E+02 -.136E+03 0.480E+02 -.615E+02 0.128E+03 -.397E+02 0.367E+02 0.785E+01 -.826E+01 0.748E-02 -.136E-01 -.200E-01 -.170E+02 0.359E+02 -.282E+02 0.379E+02 -.138E+02 0.405E+02 -.208E+02 -.221E+02 -.124E+02 0.219E-02 0.325E-02 0.381E-02 0.170E+02 0.359E+02 0.282E+02 -.379E+02 -.138E+02 -.405E+02 0.208E+02 -.221E+02 0.124E+02 -.219E-02 0.325E-02 -.381E-02 0.170E+02 -.359E+02 0.282E+02 -.379E+02 0.138E+02 -.405E+02 0.208E+02 0.221E+02 0.124E+02 -.219E-02 -.325E-02 -.381E-02 -.170E+02 -.359E+02 -.282E+02 0.379E+02 0.138E+02 0.405E+02 -.208E+02 0.221E+02 -.124E+02 0.219E-02 -.325E-02 0.381E-02 0.288E+02 -.922E-05 -.532E+02 -.571E+02 -.217E-11 0.307E+02 0.282E+02 0.000E+00 0.226E+02 0.102E-01 0.181E-06 -.168E-01 -.288E+02 0.922E-05 0.532E+02 0.571E+02 0.517E-11 -.307E+02 -.282E+02 0.000E+00 -.226E+02 -.102E-01 -.181E-06 0.168E-01 -.707E+02 -.458E-05 -.379E+02 0.785E+02 0.180E-12 0.396E+02 -.784E+01 0.847E-21 -.163E+01 0.134E-02 -.203E-07 0.127E-02 0.707E+02 0.458E-05 0.379E+02 -.785E+02 -.677E-12 -.396E+02 0.784E+01 -.847E-21 0.163E+01 -.134E-02 0.203E-07 -.127E-02 0.344E+02 -.108E-05 -.894E+02 -.386E+02 -.634E-13 0.967E+02 0.422E+01 0.000E+00 -.732E+01 0.710E-05 0.490E-07 0.914E-03 -.344E+02 0.108E-05 0.894E+02 0.386E+02 -.333E-12 -.967E+02 -.422E+01 0.000E+00 0.732E+01 -.710E-05 -.490E-07 -.914E-03 -.532E+02 0.494E-05 -.380E+02 0.600E+02 -.514E-12 0.405E+02 -.681E+01 0.000E+00 -.257E+01 0.522E-03 0.308E-07 -.714E-03 0.532E+02 -.494E-05 0.380E+02 -.600E+02 0.162E-11 -.405E+02 0.681E+01 0.000E+00 0.257E+01 -.522E-03 -.308E-07 0.714E-03 0.461E+02 0.684E-06 -.913E+02 -.512E+02 -.132E-11 0.982E+02 0.500E+01 0.000E+00 -.679E+01 0.132E-03 0.769E-08 -.478E-03 -.461E+02 -.684E-06 0.913E+02 0.512E+02 0.251E-11 -.982E+02 -.500E+01 0.000E+00 0.679E+01 -.132E-03 -.769E-08 0.478E-03 -.365E+02 0.273E+02 -.478E+02 0.409E+02 -.292E+02 0.529E+02 -.441E+01 0.190E+01 -.506E+01 -.214E-04 0.170E-03 -.947E-03 0.365E+02 0.273E+02 0.478E+02 -.409E+02 -.292E+02 -.529E+02 0.441E+01 0.190E+01 0.506E+01 0.214E-04 0.170E-03 0.947E-03 0.365E+02 -.273E+02 0.478E+02 -.409E+02 0.292E+02 -.529E+02 0.441E+01 -.190E+01 0.506E+01 0.214E-04 -.170E-03 0.947E-03 -.365E+02 -.273E+02 -.478E+02 0.409E+02 0.292E+02 0.529E+02 -.441E+01 -.190E+01 -.506E+01 -.214E-04 -.170E-03 -.947E-03 0.416E+02 0.660E+02 0.180E+02 -.459E+02 -.721E+02 -.197E+02 0.433E+01 0.613E+01 0.163E+01 0.680E-03 0.207E-03 -.265E-03 -.416E+02 0.660E+02 -.180E+02 0.459E+02 -.721E+02 0.197E+02 -.433E+01 0.613E+01 -.163E+01 -.680E-03 0.207E-03 0.265E-03 -.416E+02 -.660E+02 -.180E+02 0.459E+02 0.721E+02 0.197E+02 -.433E+01 -.613E+01 -.163E+01 -.680E-03 -.207E-03 0.265E-03 0.416E+02 -.660E+02 0.180E+02 -.459E+02 0.721E+02 -.197E+02 0.433E+01 -.613E+01 0.163E+01 0.680E-03 -.207E-03 -.265E-03 -.628E+02 -.182E+02 0.448E+02 0.698E+02 0.180E+02 -.482E+02 -.700E+01 0.292E+00 0.334E+01 0.220E-03 0.453E-03 0.518E-03 0.628E+02 -.182E+02 -.448E+02 -.698E+02 0.180E+02 0.482E+02 0.700E+01 0.292E+00 -.334E+01 -.220E-03 0.453E-03 -.518E-03 0.628E+02 0.182E+02 -.448E+02 -.698E+02 -.180E+02 0.482E+02 0.700E+01 -.292E+00 -.334E+01 -.220E-03 -.453E-03 -.518E-03 -.628E+02 0.182E+02 0.448E+02 0.698E+02 -.180E+02 -.482E+02 -.700E+01 -.292E+00 0.334E+01 0.220E-03 -.453E-03 0.518E-03 -.176E+02 -.447E+02 -.238E+02 0.187E+02 0.482E+02 0.308E+02 -.112E+01 -.351E+01 -.694E+01 0.246E-04 0.188E-03 0.329E-03 0.176E+02 -.447E+02 0.238E+02 -.187E+02 0.482E+02 -.308E+02 0.112E+01 -.351E+01 0.694E+01 -.246E-04 0.188E-03 -.329E-03 0.176E+02 0.447E+02 0.238E+02 -.187E+02 -.482E+02 -.308E+02 0.112E+01 0.351E+01 0.694E+01 -.246E-04 -.188E-03 -.329E-03 -.176E+02 0.447E+02 -.238E+02 0.187E+02 -.482E+02 0.308E+02 -.112E+01 0.351E+01 -.694E+01 0.246E-04 -.188E-03 0.329E-03 -.397E+02 0.165E+02 0.612E+02 0.436E+02 -.144E+02 -.682E+02 -.387E+01 -.210E+01 0.695E+01 -.711E-04 0.547E-03 -.267E-04 0.397E+02 0.165E+02 -.612E+02 -.436E+02 -.144E+02 0.682E+02 0.387E+01 -.210E+01 -.695E+01 0.711E-04 0.547E-03 0.266E-04 0.397E+02 -.165E+02 -.612E+02 -.436E+02 0.144E+02 0.682E+02 0.387E+01 0.210E+01 -.695E+01 0.711E-04 -.547E-03 0.267E-04 -.397E+02 -.165E+02 0.612E+02 0.436E+02 0.144E+02 -.682E+02 -.387E+01 0.210E+01 0.695E+01 -.711E-04 -.547E-03 -.266E-04 -.440E+02 0.626E+02 -.195E+02 0.486E+02 -.680E+02 0.236E+02 -.454E+01 0.536E+01 -.424E+01 0.116E-02 0.139E-03 -.132E-02 0.440E+02 0.626E+02 0.195E+02 -.486E+02 -.680E+02 -.236E+02 0.454E+01 0.536E+01 0.424E+01 -.116E-02 0.139E-03 0.132E-02 0.440E+02 -.626E+02 0.195E+02 -.486E+02 0.680E+02 -.236E+02 0.454E+01 -.536E+01 0.424E+01 -.116E-02 -.139E-03 0.132E-02 -.440E+02 -.626E+02 -.195E+02 0.486E+02 0.680E+02 0.236E+02 -.454E+01 -.536E+01 -.424E+01 0.116E-02 -.139E-03 -.132E-02 -.142E+01 0.806E+02 -.467E+01 0.200E+01 -.883E+02 0.429E+01 -.630E+00 0.768E+01 0.369E+00 0.594E-03 -.248E-03 0.663E-03 0.142E+01 0.806E+02 0.467E+01 -.200E+01 -.883E+02 -.429E+01 0.630E+00 0.768E+01 -.369E+00 -.594E-03 -.248E-03 -.663E-03 0.142E+01 -.806E+02 0.467E+01 -.200E+01 0.883E+02 -.429E+01 0.630E+00 -.768E+01 -.369E+00 -.594E-03 0.248E-03 -.663E-03 -.142E+01 -.806E+02 -.467E+01 0.200E+01 0.883E+02 0.429E+01 -.630E+00 -.768E+01 0.369E+00 0.594E-03 0.248E-03 0.663E-03 0.437E+02 -.106E+02 0.220E+02 -.502E+02 0.123E+02 -.259E+02 0.652E+01 -.173E+01 0.392E+01 0.776E-03 0.363E-03 0.948E-03 -.437E+02 -.106E+02 -.220E+02 0.502E+02 0.123E+02 0.259E+02 -.652E+01 -.173E+01 -.392E+01 -.777E-03 0.363E-03 -.948E-03 -.437E+02 0.106E+02 -.220E+02 0.502E+02 -.123E+02 0.259E+02 -.652E+01 0.173E+01 -.392E+01 -.776E-03 -.363E-03 -.948E-03 0.437E+02 0.106E+02 0.220E+02 -.502E+02 -.123E+02 -.259E+02 0.652E+01 0.173E+01 0.392E+01 0.777E-03 -.363E-03 0.948E-03 -.591E+02 -.509E-05 0.175E+02 0.660E+02 -.241E-12 -.201E+02 -.693E+01 0.000E+00 0.262E+01 -.803E-03 0.103E-07 -.800E-03 0.591E+02 0.509E-05 -.175E+02 -.660E+02 -.580E-12 0.201E+02 0.693E+01 0.000E+00 -.262E+01 0.803E-03 -.103E-07 0.800E-03 0.124E+02 -.909E-06 -.802E+02 -.128E+02 -.119E-12 0.883E+02 0.363E+00 0.000E+00 -.811E+01 0.472E-03 0.381E-07 -.123E-03 -.124E+02 0.909E-06 0.802E+02 0.128E+02 0.132E-11 -.883E+02 -.363E+00 0.000E+00 0.811E+01 -.472E-03 -.381E-07 0.123E-03 ----------------------------------------------------------------------------------------------- -.143E-09 -.111E-09 0.178E-09 -.355E-13 0.456E-12 0.654E-12 0.391E-13 0.000E+00 0.000E+00 -.929E-12 0.147E-10 -.310E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34297 0.00000 3.85130 0.021395 0.000000 0.006688 5.49477 0.00000 5.47728 -0.021395 0.000000 -0.006688 2.97524 0.00000 8.87489 -0.024083 0.000000 0.027482 15.86250 0.00000 0.45369 0.024083 0.000000 -0.027482 22.82490 4.94173 7.81189 -0.002184 -0.004866 0.002149 15.71867 4.94173 1.39724 0.002184 -0.004866 -0.002149 5.86575 3.07361 1.45697 0.002184 0.004866 -0.002149 12.97199 3.07361 7.87161 -0.002184 0.004866 0.002149 9.41887 0.00000 4.66429 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.49241 4.00767 4.69415 0.000000 0.000000 -0.000000 14.34533 4.00767 4.63443 0.000000 0.000000 -0.000000 19.51767 4.00939 2.17504 0.021717 -0.036203 0.010283 19.02590 4.00939 7.03410 -0.021717 -0.036203 -0.010283 9.17299 4.00595 7.09382 -0.021717 0.036203 -0.010283 9.66475 4.00595 2.23476 0.021717 0.036203 0.010283 21.15130 5.29772 4.76476 0.094372 0.073033 -0.038490 17.39226 5.29772 4.44438 -0.094372 0.073033 0.038490 7.53935 2.71763 4.50410 -0.094372 -0.073033 0.038490 11.29839 2.71763 4.82448 0.094372 -0.073033 -0.038490 16.90350 2.72973 9.21296 -0.053793 -0.014118 -0.018960 21.64007 2.72973 -0.00383 0.053793 -0.014118 0.018960 11.78715 5.28561 0.05590 0.053793 0.014118 0.018960 7.05058 5.28561 9.27268 -0.053793 0.014118 -0.018960 3.78566 0.00000 2.66142 0.011612 0.000000 -0.012670 15.05208 0.00000 6.66716 -0.011612 0.000000 0.012670 2.20573 0.00000 5.87892 -0.020940 0.000000 -0.007008 16.63201 0.00000 3.44966 0.020940 0.000000 0.007008 23.19795 6.24017 1.11893 -0.021978 -0.003660 -0.022869 15.34562 6.24017 8.09021 0.021978 -0.003660 0.022869 5.49271 1.77517 8.14993 0.021978 0.003660 0.022869 13.34503 1.77517 1.17865 -0.021978 0.003660 -0.022869 20.29701 3.84497 8.57956 0.022167 -0.045502 0.071412 18.24656 3.84497 0.62957 -0.022167 -0.045502 -0.071412 8.39364 4.17037 0.68929 -0.022167 0.045502 -0.071412 10.44409 4.17037 8.63929 0.022167 0.045502 0.071412 20.72442 4.16976 3.90130 -0.010239 -0.065132 -0.031135 17.81915 4.16976 5.30784 0.010239 -0.065132 0.031135 7.96623 3.84558 5.36756 0.010239 0.065132 0.031135 10.87150 3.84558 3.96102 -0.010239 0.065132 -0.031135 20.58091 5.14396 6.11197 -0.074725 0.001950 0.093997 17.96266 5.14396 3.09716 0.074725 0.001950 -0.093997 8.10974 2.87138 3.15689 0.074725 -0.001950 -0.093997 10.72799 2.87138 6.17169 -0.074725 -0.001950 0.093997 20.71138 6.59340 4.14354 -0.020623 0.030091 0.009744 17.83219 6.59340 5.06560 0.020623 0.030091 -0.009744 7.97927 1.42194 5.12532 0.020623 -0.030091 -0.009744 10.85847 1.42194 4.20326 -0.020623 -0.030091 0.009744 20.26529 1.43021 8.89602 0.031299 0.095104 0.052658 18.27828 1.43021 0.31311 -0.031299 0.095104 -0.052658 8.42537 6.58513 0.37283 -0.031299 -0.095104 -0.052658 10.41237 6.58513 8.95575 0.031299 -0.095104 0.052658 21.11455 2.94713 1.38415 0.023989 0.011432 -0.063101 17.42902 2.94713 7.82498 -0.023989 0.011432 0.063101 7.57611 5.06821 7.88470 -0.023989 -0.011432 0.063101 11.26163 5.06821 1.44388 0.023989 -0.011432 -0.063101 22.63762 5.36416 4.85700 -0.008469 -0.023913 -0.033345 15.90595 5.36416 4.35214 0.008469 -0.023913 0.033345 6.05303 2.65118 4.41186 0.008469 0.023913 0.033345 12.78470 2.65118 4.91672 -0.008469 0.023913 -0.033345 3.40902 2.70154 0.13023 -0.129476 -0.024834 0.009230 15.42872 2.70154 9.19835 0.129476 -0.024834 -0.009230 25.28163 5.31380 9.13863 0.129476 0.024834 -0.009230 13.26194 5.31380 0.07051 -0.129476 0.024834 0.009230 0.63641 0.00000 1.98740 0.018155 0.000000 0.019024 18.20133 0.00000 7.34118 -0.018155 0.000000 -0.019024 9.96107 0.00000 6.62309 0.039505 0.000000 -0.007008 8.87667 0.00000 2.70549 -0.039505 0.000000 0.007008 3.61808 2.74888 6.09112 0.013495 -0.008640 0.013461 15.21965 2.74888 3.23746 -0.013495 -0.008640 -0.013461 25.07257 5.26646 3.17774 -0.013495 0.008640 -0.013461 13.47100 5.26646 6.03140 0.013495 0.008640 0.013461 20.22576 5.84392 1.52019 0.011928 -0.077377 -0.011422 18.31781 5.84392 7.68894 -0.011928 -0.077377 0.011422 8.46489 2.17142 7.74867 -0.011928 0.077377 0.011422 10.37284 2.17142 1.57991 0.011928 0.077377 -0.011422 19.76011 2.32892 6.03594 -0.022847 0.069757 0.040142 18.78346 2.32892 3.17320 0.022847 0.069757 -0.040142 8.93055 5.68642 3.23292 0.022847 -0.069757 -0.040142 9.90719 5.68642 6.09566 -0.022847 -0.069757 0.040142 3.58248 3.00679 3.17571 -0.022767 0.033566 -0.010148 15.25526 3.00679 6.15287 0.022767 0.033566 0.010148 25.10818 5.00855 6.09314 0.022767 -0.033566 0.010148 13.43539 5.00855 3.11599 -0.022767 -0.033566 -0.010148 12.28208 0.00000 7.79464 -0.000884 0.000000 0.033108 6.55566 0.00000 1.53394 0.000884 0.000000 -0.033108 1.59559 0.00000 2.20508 -0.026497 0.000000 0.014721 17.24215 0.00000 7.12350 0.026497 0.000000 -0.014721 0.16271 0.00000 2.83581 -0.009557 0.000000 -0.037509 18.67502 0.00000 6.49277 0.009557 0.000000 0.037509 10.89201 0.00000 6.99100 -0.031708 0.000000 -0.032696 7.94573 0.00000 2.33758 0.031708 0.000000 0.032696 9.38965 0.00000 7.40931 -0.016177 0.000000 -0.005324 9.44809 0.00000 1.91927 0.016177 0.000000 0.005324 4.25045 2.45224 6.81789 -0.039444 0.004773 -0.013234 14.58728 2.45224 2.51069 0.039444 0.004773 0.013234 24.44020 5.56310 2.45097 0.039444 -0.004773 0.013234 14.10337 5.56310 6.75817 -0.039444 -0.004773 -0.013234 3.07173 1.94718 5.88892 0.008573 0.007400 -0.005981 15.76600 1.94718 3.43966 -0.008573 0.007400 0.005981 25.61892 6.06816 3.37993 -0.008573 -0.007400 0.005981 12.92465 6.06816 5.82920 0.008573 -0.007400 -0.005981 21.12973 5.80977 1.11642 -0.023962 -0.001617 -0.022950 17.41384 5.80977 8.09272 0.023962 -0.001617 0.022950 7.56092 2.20557 8.15244 0.023962 0.001617 0.022950 11.27682 2.20557 1.17614 -0.023962 0.001617 -0.022950 20.38848 6.28147 2.39087 -0.001228 0.035319 0.019115 18.15509 6.28147 6.81827 0.001228 0.035319 -0.019115 8.30217 1.73387 6.87799 0.001228 -0.035319 -0.019115 10.53556 1.73387 2.45059 -0.001228 -0.035319 0.019115 20.24296 2.56950 5.21736 0.019927 -0.037423 0.000307 18.30061 2.56950 3.99178 -0.019927 -0.037423 -0.000307 8.44770 5.44584 4.05150 -0.019927 0.037423 -0.000307 10.39004 5.44584 5.27708 0.019927 0.037423 0.000307 20.32241 1.69415 6.52771 0.012400 0.010970 -0.071928 18.22116 1.69415 2.68142 -0.012400 0.010970 0.071928 8.36824 6.32119 2.74114 -0.012400 -0.010970 0.071928 10.46950 6.32119 6.58744 0.012400 -0.010970 -0.071928 3.65522 2.02164 3.12227 -0.016694 -0.027680 -0.007708 15.18251 2.02164 6.20631 0.016694 -0.027680 0.007708 25.03543 5.99370 6.14659 0.016694 0.027680 0.007708 13.50814 5.99370 3.06255 -0.016694 0.027680 -0.007708 22.45791 3.21312 2.55611 0.018309 -0.033717 0.011695 16.08566 3.21312 6.65302 -0.018309 -0.033717 -0.011695 6.23274 4.80222 6.71274 -0.018309 0.033717 -0.011695 12.60500 4.80222 2.61584 0.018309 0.033717 0.011695 13.22337 0.00000 7.47325 0.012461 0.000000 0.030819 5.61437 0.00000 1.85533 -0.012461 0.000000 -0.030819 12.26863 0.00000 8.77589 0.001456 0.000000 0.008135 6.56910 0.00000 0.55269 -0.001456 0.000000 -0.008135 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2660021248 eV energy without entropy= -689.2660021248 energy(sigma->0) = -689.26600212 d Force = 0.5060131E-02[ 0.445E-02, 0.567E-02] d Energy = 0.5074423E-02-0.143E-04 d Force =-0.5297521E+01[-0.529E+01,-0.530E+01] d Ewald =-0.5558691E+01 0.261E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005074 1 .order -0.005127 -0.005740 -0.004515 (g-gl).g = 0.363E-01 g.g = 0.390E-01 gl.gl = 0.246E-01 g(Force) = 0.379E-01 g(Stress)= 0.112E-02 ortho = 0.176E-02 gamma = 1.47735 trial = 0.13783 opt step = 0.55133 (harmonic = 0.64566) maximal distance =0.06041367 next E = -689.274372 (d E = -0.01344) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4064203E-01 (-0.2964846E+01) number of electron 559.9999998 magnetization augmentation part 35.1188590 magnetization free energy = -0.676598476041E+03 energy without entropy= -0.676598476041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5880476E-01 (-0.6246726E-01) number of electron 559.9999998 magnetization augmentation part 35.1143850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8382 0.8382 free energy = -0.676657280799E+03 energy without entropy= -0.676657280799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1587156E-02 (-0.1032521E-02) number of electron 559.9999998 magnetization augmentation part 35.1120389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4968 1.0012 1.9925 free energy = -0.676655693643E+03 energy without entropy= -0.676655693643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1484603E-03 (-0.1016675E-02) number of electron 559.9999998 magnetization augmentation part 35.1129316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3641 2.2884 0.9885 0.8155 free energy = -0.676655842103E+03 energy without entropy= -0.676655842103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.8817902E-04 (-0.1735383E-03) number of electron 559.9999998 magnetization augmentation part 35.1122547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3386 2.4504 1.0581 1.0581 0.7878 free energy = -0.676655930282E+03 energy without entropy= -0.676655930282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2732017E-04 (-0.3706593E-04) number of electron 559.9999998 magnetization augmentation part 35.1117906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3027 2.4688 1.1348 1.1348 0.8875 0.8875 free energy = -0.676655902962E+03 energy without entropy= -0.676655902962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1654273E-04 (-0.5782550E-05) number of electron 559.9999998 magnetization augmentation part 35.1118051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3448 2.5647 1.7037 1.0926 0.7810 0.9634 0.9634 free energy = -0.676655886419E+03 energy without entropy= -0.676655886419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.4515176E-05 (-0.1817295E-05) number of electron 559.9999998 magnetization augmentation part 35.1118051 magnetization free energy = -0.676655881904E+03 energy without entropy= -0.676655881904E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3418 2 -35.3418 3 -34.8670 4 -34.8670 5 -34.8110 6 -34.8110 7 -34.8110 8 -34.8110 9 -38.9914 10 -38.8212 11 -38.8746 12 -38.8746 13 -38.8503 14 -38.8503 15 -38.8503 16 -38.8503 17 -95.1033 18 -95.1033 19 -95.1033 20 -95.1033 21 -94.6335 22 -94.6335 23 -94.6335 24 -94.6335 25 -93.7906 26 -93.7906 27 -93.3626 28 -93.3626 29 -93.1372 30 -93.1372 31 -93.1372 32 -93.1372 33 -74.2210 34 -74.2210 35 -74.2210 36 -74.2210 37 -74.6447 38 -74.6447 39 -74.6447 40 -74.6447 41 -74.5502 42 -74.5502 43 -74.5502 44 -74.5502 45 -74.8111 46 -74.8111 47 -74.8111 48 -74.8111 49 -74.2801 50 -74.2801 51 -74.2801 52 -74.2801 53 -74.3066 54 -74.3066 55 -74.3066 56 -74.3066 57 -74.6814 58 -74.6814 59 -74.6814 60 -74.6814 61 -73.9981 62 -73.9981 63 -73.9981 64 -73.9981 65 -74.9618 66 -74.9618 67 -74.7467 68 -74.7467 69 -75.0056 70 -75.0056 71 -75.0056 72 -75.0056 73 -74.6577 74 -74.6577 75 -74.6577 76 -74.6577 77 -75.1899 78 -75.1898 79 -75.1899 80 -75.1898 81 -74.9468 82 -74.9468 83 -74.9468 84 -74.9468 85 -75.0447 86 -75.0447 87 -38.4633 88 -38.4633 89 -38.9040 90 -38.9040 91 -37.8849 92 -37.8849 93 -38.7953 94 -38.7953 95 -38.1229 96 -38.1228 97 -38.1229 98 -38.1228 99 -38.5105 100 -38.5106 101 -38.5105 102 -38.5106 103 -38.0161 104 -38.0161 105 -38.0161 106 -38.0161 107 -38.2979 108 -38.2979 109 -38.2979 110 -38.2979 111 -38.7770 112 -38.7770 113 -38.7770 114 -38.7770 115 -38.7401 116 -38.7401 117 -38.7401 118 -38.7401 119 -38.4505 120 -38.4504 121 -38.4505 122 -38.4504 123 -38.1989 124 -38.1989 125 -38.1989 126 -38.1989 127 -38.4864 128 -38.4864 129 -38.7189 130 -38.7189 E-fermi : -0.0656 XC(G=0): -8.6507 alpha+bet : -7.8985 Fermi energy: -0.0656478686 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0650 2.00000 2 -28.0650 2.00000 3 -27.6129 2.00000 4 -27.6128 2.00000 5 -27.5509 2.00000 6 -27.5508 2.00000 7 -27.5440 2.00000 8 -27.5440 2.00000 9 -23.5655 2.00000 10 -23.5558 2.00000 11 -23.4930 2.00000 12 -23.4896 2.00000 13 -23.0504 2.00000 14 -23.0451 2.00000 15 -22.9938 2.00000 16 -22.9889 2.00000 17 -19.9642 2.00000 18 -19.9456 2.00000 19 -19.8486 2.00000 20 -19.8401 2.00000 21 -19.8151 2.00000 22 -19.7949 2.00000 23 -19.7747 2.00000 24 -19.7692 2.00000 25 -19.6445 2.00000 26 -19.6357 2.00000 27 -19.6320 2.00000 28 -19.6234 2.00000 29 -19.6189 2.00000 30 -19.5997 2.00000 31 -19.5758 2.00000 32 -19.5734 2.00000 33 -19.5497 2.00000 34 -19.5375 2.00000 35 -19.5246 2.00000 36 -19.4989 2.00000 37 -19.3710 2.00000 38 -19.3536 2.00000 39 -19.3121 2.00000 40 -19.3093 2.00000 41 -19.2832 2.00000 42 -19.2826 2.00000 43 -19.2425 2.00000 44 -19.2332 2.00000 45 -19.2252 2.00000 46 -19.2169 2.00000 47 -19.1919 2.00000 48 -19.1741 2.00000 49 -19.1327 2.00000 50 -19.1319 2.00000 51 -18.9078 2.00000 52 -18.8644 2.00000 53 -18.8481 2.00000 54 -18.8263 2.00000 55 -18.8142 2.00000 56 -18.8035 2.00000 57 -18.7805 2.00000 58 -18.7736 2.00000 59 -18.7654 2.00000 60 -18.7597 2.00000 61 -18.7210 2.00000 62 -18.7039 2.00000 63 -13.4651 2.00000 64 -13.4637 2.00000 65 -12.9713 2.00000 66 -12.9709 2.00000 67 -12.9127 2.00000 68 -12.9114 2.00000 69 -12.7751 2.00000 70 -12.7727 2.00000 71 -11.5808 2.00000 72 -11.5806 2.00000 73 -11.5688 2.00000 74 -11.5665 2.00000 75 -11.5339 2.00000 76 -11.5337 2.00000 77 -11.1651 2.00000 78 -11.1563 2.00000 79 -11.1482 2.00000 80 -11.1399 2.00000 81 -11.1285 2.00000 82 -11.1255 2.00000 83 -11.1180 2.00000 84 -11.1109 2.00000 85 -11.0957 2.00000 86 -11.0931 2.00000 87 -11.0734 2.00000 88 -11.0685 2.00000 89 -11.0465 2.00000 90 -11.0438 2.00000 91 -11.0428 2.00000 92 -11.0406 2.00000 93 -11.0324 2.00000 94 -11.0304 2.00000 95 -9.5750 2.00000 96 -9.3899 2.00000 97 -9.3460 2.00000 98 -9.1710 2.00000 99 -9.0027 2.00000 100 -8.7647 2.00000 101 -8.7614 2.00000 102 -8.6328 2.00000 103 -8.0907 2.00000 104 -7.9899 2.00000 105 -7.7805 2.00000 106 -7.7642 2.00000 107 -7.7348 2.00000 108 -7.7217 2.00000 109 -7.6787 2.00000 110 -7.6322 2.00000 111 -7.5333 2.00000 112 -7.5290 2.00000 113 -7.5096 2.00000 114 -7.4962 2.00000 115 -7.4639 2.00000 116 -7.4402 2.00000 117 -7.3974 2.00000 118 -7.3944 2.00000 119 -7.3881 2.00000 120 -7.2952 2.00000 121 -7.2658 2.00000 122 -7.2307 2.00000 123 -7.1468 2.00000 124 -7.1096 2.00000 125 -7.0522 2.00000 126 -6.9947 2.00000 127 -6.9695 2.00000 128 -6.8379 2.00000 129 -6.8357 2.00000 130 -6.7380 2.00000 131 -6.6867 2.00000 132 -6.6843 2.00000 133 -6.6665 2.00000 134 -6.6157 2.00000 135 -6.5685 2.00000 136 -6.5578 2.00000 137 -6.4214 2.00000 138 -6.3639 2.00000 139 -6.2758 2.00000 140 -6.2570 2.00000 141 -6.2345 2.00000 142 -6.1320 2.00000 143 -6.1122 2.00000 144 -6.1033 2.00000 145 -5.9119 2.00000 146 -5.9019 2.00000 147 -5.7317 2.00000 148 -5.6871 2.00000 149 -5.4156 2.00000 150 -5.3741 2.00000 151 -5.2265 2.00000 152 -5.2034 2.00000 153 -4.9978 2.00000 154 -4.9132 2.00000 155 -4.9070 2.00000 156 -4.7673 2.00000 157 -4.7477 2.00000 158 -4.7223 2.00000 159 -4.6633 2.00000 160 -4.5926 2.00000 161 -4.5537 2.00000 162 -4.5236 2.00000 163 -4.4848 2.00000 164 -4.4706 2.00000 165 -4.3473 2.00000 166 -4.3322 2.00000 167 -4.1623 2.00000 168 -4.1471 2.00000 169 -3.8955 2.00000 170 -3.7937 2.00000 171 -3.7797 2.00000 172 -3.7658 2.00000 173 -3.7010 2.00000 174 -3.6677 2.00000 175 -3.6004 2.00000 176 -3.5379 2.00000 177 -3.4923 2.00000 178 -3.4666 2.00000 179 -3.4536 2.00000 180 -3.3959 2.00000 181 -3.3269 2.00000 182 -3.2724 2.00000 183 -3.2537 2.00000 184 -3.2505 2.00000 185 -3.2348 2.00000 186 -3.2235 2.00000 187 -3.1726 2.00000 188 -3.1722 2.00000 189 -3.1102 2.00000 190 -3.1067 2.00000 191 -3.0990 2.00000 192 -3.0102 2.00000 193 -2.9681 2.00000 194 -2.9629 2.00000 195 -2.8956 2.00000 196 -2.8536 2.00000 197 -2.8354 2.00000 198 -2.8212 2.00000 199 -2.7841 2.00000 200 -2.7480 2.00000 201 -2.7437 2.00000 202 -2.7247 2.00000 203 -2.5625 2.00000 204 -2.5266 2.00000 205 -2.5238 2.00000 206 -2.4906 2.00000 207 -2.4875 2.00000 208 -2.4831 2.00000 209 -2.3806 2.00000 210 -2.3518 2.00000 211 -2.3267 2.00000 212 -2.3081 2.00000 213 -2.2747 2.00000 214 -2.2717 2.00000 215 -2.2375 2.00000 216 -2.2225 2.00000 217 -2.1661 2.00000 218 -2.1316 2.00000 219 -2.0317 2.00000 220 -1.9763 2.00000 221 -1.9697 2.00000 222 -1.9504 2.00000 223 -1.8746 2.00000 224 -1.8017 2.00000 225 -1.7886 2.00000 226 -1.7835 2.00000 227 -1.7459 2.00000 228 -1.7081 2.00000 229 -1.6252 2.00000 230 -1.6209 2.00000 231 -1.5865 2.00000 232 -1.5596 2.00000 233 -1.5384 2.00000 234 -1.5361 2.00000 235 -1.4209 2.00000 236 -1.3980 2.00000 237 -1.3848 2.00000 238 -1.3205 2.00000 239 -1.3099 2.00000 240 -1.2944 2.00000 241 -1.2942 2.00000 242 -1.2798 2.00000 243 -1.2627 2.00000 244 -1.2464 2.00000 245 -1.2315 2.00000 246 -1.1924 2.00000 247 -1.1785 2.00000 248 -1.1647 2.00000 249 -1.1258 2.00000 250 -1.1202 2.00000 251 -1.1047 2.00000 252 -1.0552 2.00000 253 -1.0318 2.00000 254 -1.0295 2.00000 255 -1.0042 2.00000 256 -0.9715 2.00000 257 -0.9646 2.00000 258 -0.9282 2.00000 259 -0.9043 2.00000 260 -0.8935 2.00000 261 -0.8923 2.00000 262 -0.8892 2.00000 263 -0.8597 2.00000 264 -0.8553 2.00000 265 -0.8466 2.00000 266 -0.8181 2.00000 267 -0.7909 2.00000 268 -0.7496 2.00000 269 -0.6934 2.00000 270 -0.6881 2.00000 271 -0.6624 2.00000 272 -0.6488 2.00000 273 -0.6300 2.00000 274 -0.6299 2.00000 275 -0.5702 2.00000 276 -0.5535 2.00000 277 -0.5032 2.00000 278 -0.4935 2.00000 279 -0.3848 2.00000 280 -0.3573 2.00000 281 4.6541 0.00000 282 5.7976 0.00000 283 5.9548 0.00000 284 6.3299 0.00000 285 6.3836 0.00000 286 6.5705 0.00000 287 6.5825 0.00000 288 6.6943 0.00000 289 6.8553 0.00000 290 6.9137 0.00000 291 7.1477 0.00000 292 7.1494 0.00000 293 7.1566 0.00000 294 7.2170 0.00000 295 7.2990 0.00000 296 7.3302 0.00000 297 7.3483 0.00000 298 7.3645 0.00000 299 7.6719 0.00000 300 7.7080 0.00000 301 7.7146 0.00000 302 7.7301 0.00000 303 7.7433 0.00000 304 7.7446 0.00000 305 7.7851 0.00000 306 7.8411 0.00000 307 7.8859 0.00000 308 7.8871 0.00000 309 7.9175 0.00000 310 7.9358 0.00000 311 7.9695 0.00000 312 7.9713 0.00000 313 8.0044 0.00000 314 8.0404 0.00000 315 8.0992 0.00000 316 8.1071 0.00000 317 8.1174 0.00000 318 8.1420 0.00000 319 8.1900 0.00000 320 8.2077 0.00000 321 8.2572 0.00000 322 8.2624 0.00000 323 8.3112 0.00000 324 8.4003 0.00000 325 8.4117 0.00000 326 8.4236 0.00000 327 8.4261 0.00000 328 8.4368 0.00000 329 8.5357 0.00000 330 8.5493 0.00000 331 8.6374 0.00000 332 8.6405 0.00000 333 8.6618 0.00000 334 8.6768 0.00000 335 8.7336 0.00000 336 8.7701 0.00000 337 8.8118 0.00000 338 8.8314 0.00000 339 8.9090 0.00000 340 8.9311 0.00000 341 8.9344 0.00000 342 8.9443 0.00000 343 8.9877 0.00000 344 8.9972 0.00000 345 9.0337 0.00000 346 9.0928 0.00000 347 9.1227 0.00000 348 9.1404 0.00000 349 9.1731 0.00000 350 9.1797 0.00000 351 9.2134 0.00000 352 9.2778 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0650 2.00000 2 -28.0650 2.00000 3 -27.6128 2.00000 4 -27.6128 2.00000 5 -27.5508 2.00000 6 -27.5508 2.00000 7 -27.5440 2.00000 8 -27.5440 2.00000 9 -23.5647 2.00000 10 -23.5566 2.00000 11 -23.4938 2.00000 12 -23.4888 2.00000 13 -23.0510 2.00000 14 -23.0445 2.00000 15 -22.9931 2.00000 16 -22.9896 2.00000 17 -19.9622 2.00000 18 -19.9480 2.00000 19 -19.8473 2.00000 20 -19.8356 2.00000 21 -19.8218 2.00000 22 -19.7929 2.00000 23 -19.7726 2.00000 24 -19.7723 2.00000 25 -19.6407 2.00000 26 -19.6400 2.00000 27 -19.6322 2.00000 28 -19.6211 2.00000 29 -19.6184 2.00000 30 -19.5971 2.00000 31 -19.5846 2.00000 32 -19.5753 2.00000 33 -19.5448 2.00000 34 -19.5335 2.00000 35 -19.5285 2.00000 36 -19.4979 2.00000 37 -19.3700 2.00000 38 -19.3545 2.00000 39 -19.3157 2.00000 40 -19.3042 2.00000 41 -19.2847 2.00000 42 -19.2820 2.00000 43 -19.2377 2.00000 44 -19.2342 2.00000 45 -19.2314 2.00000 46 -19.2190 2.00000 47 -19.1845 2.00000 48 -19.1761 2.00000 49 -19.1359 2.00000 50 -19.1300 2.00000 51 -18.9078 2.00000 52 -18.8649 2.00000 53 -18.8481 2.00000 54 -18.8269 2.00000 55 -18.8144 2.00000 56 -18.8026 2.00000 57 -18.7792 2.00000 58 -18.7728 2.00000 59 -18.7669 2.00000 60 -18.7598 2.00000 61 -18.7212 2.00000 62 -18.7039 2.00000 63 -13.4645 2.00000 64 -13.4643 2.00000 65 -12.9718 2.00000 66 -12.9702 2.00000 67 -12.9124 2.00000 68 -12.9119 2.00000 69 -12.7740 2.00000 70 -12.7735 2.00000 71 -11.5811 2.00000 72 -11.5806 2.00000 73 -11.5681 2.00000 74 -11.5672 2.00000 75 -11.5338 2.00000 76 -11.5337 2.00000 77 -11.1619 2.00000 78 -11.1618 2.00000 79 -11.1446 2.00000 80 -11.1442 2.00000 81 -11.1226 2.00000 82 -11.1219 2.00000 83 -11.1194 2.00000 84 -11.1182 2.00000 85 -11.0935 2.00000 86 -11.0933 2.00000 87 -11.0710 2.00000 88 -11.0709 2.00000 89 -11.0457 2.00000 90 -11.0453 2.00000 91 -11.0420 2.00000 92 -11.0418 2.00000 93 -11.0312 2.00000 94 -11.0312 2.00000 95 -9.5684 2.00000 96 -9.4011 2.00000 97 -9.3395 2.00000 98 -9.1871 2.00000 99 -8.9626 2.00000 100 -8.8111 2.00000 101 -8.7488 2.00000 102 -8.6271 2.00000 103 -8.0684 2.00000 104 -8.0175 2.00000 105 -7.7904 2.00000 106 -7.7695 2.00000 107 -7.7185 2.00000 108 -7.6999 2.00000 109 -7.6894 2.00000 110 -7.5934 2.00000 111 -7.5899 2.00000 112 -7.5427 2.00000 113 -7.4928 2.00000 114 -7.4875 2.00000 115 -7.4667 2.00000 116 -7.4146 2.00000 117 -7.3975 2.00000 118 -7.3878 2.00000 119 -7.3763 2.00000 120 -7.3331 2.00000 121 -7.2529 2.00000 122 -7.2036 2.00000 123 -7.1631 2.00000 124 -7.1292 2.00000 125 -7.0382 2.00000 126 -6.9946 2.00000 127 -6.9730 2.00000 128 -6.9473 2.00000 129 -6.7796 2.00000 130 -6.7297 2.00000 131 -6.6746 2.00000 132 -6.6742 2.00000 133 -6.6533 2.00000 134 -6.6036 2.00000 135 -6.5689 2.00000 136 -6.5548 2.00000 137 -6.4424 2.00000 138 -6.3580 2.00000 139 -6.2830 2.00000 140 -6.2496 2.00000 141 -6.2452 2.00000 142 -6.1343 2.00000 143 -6.1072 2.00000 144 -6.1048 2.00000 145 -5.9204 2.00000 146 -5.8936 2.00000 147 -5.7228 2.00000 148 -5.6949 2.00000 149 -5.4022 2.00000 150 -5.3822 2.00000 151 -5.2506 2.00000 152 -5.2009 2.00000 153 -4.9702 2.00000 154 -4.9525 2.00000 155 -4.8304 2.00000 156 -4.8011 2.00000 157 -4.7280 2.00000 158 -4.6891 2.00000 159 -4.6717 2.00000 160 -4.6228 2.00000 161 -4.5837 2.00000 162 -4.5204 2.00000 163 -4.4683 2.00000 164 -4.4680 2.00000 165 -4.3566 2.00000 166 -4.3458 2.00000 167 -4.1696 2.00000 168 -4.1423 2.00000 169 -3.9090 2.00000 170 -3.7927 2.00000 171 -3.7841 2.00000 172 -3.7501 2.00000 173 -3.6932 2.00000 174 -3.6777 2.00000 175 -3.6061 2.00000 176 -3.5628 2.00000 177 -3.4755 2.00000 178 -3.4750 2.00000 179 -3.4529 2.00000 180 -3.4084 2.00000 181 -3.3217 2.00000 182 -3.2729 2.00000 183 -3.2580 2.00000 184 -3.2405 2.00000 185 -3.2014 2.00000 186 -3.1920 2.00000 187 -3.1772 2.00000 188 -3.1585 2.00000 189 -3.1469 2.00000 190 -3.1051 2.00000 191 -3.0857 2.00000 192 -3.0150 2.00000 193 -2.9780 2.00000 194 -2.9533 2.00000 195 -2.9338 2.00000 196 -2.8620 2.00000 197 -2.8433 2.00000 198 -2.7919 2.00000 199 -2.7644 2.00000 200 -2.7526 2.00000 201 -2.7513 2.00000 202 -2.7055 2.00000 203 -2.5367 2.00000 204 -2.5279 2.00000 205 -2.5157 2.00000 206 -2.5106 2.00000 207 -2.4899 2.00000 208 -2.4899 2.00000 209 -2.3926 2.00000 210 -2.3483 2.00000 211 -2.3169 2.00000 212 -2.3147 2.00000 213 -2.2697 2.00000 214 -2.2647 2.00000 215 -2.2381 2.00000 216 -2.2285 2.00000 217 -2.1583 2.00000 218 -2.1385 2.00000 219 -2.0291 2.00000 220 -2.0090 2.00000 221 -1.9764 2.00000 222 -1.9531 2.00000 223 -1.8377 2.00000 224 -1.8092 2.00000 225 -1.8036 2.00000 226 -1.7605 2.00000 227 -1.7560 2.00000 228 -1.7165 2.00000 229 -1.6284 2.00000 230 -1.6250 2.00000 231 -1.5710 2.00000 232 -1.5636 2.00000 233 -1.5481 2.00000 234 -1.5027 2.00000 235 -1.4480 2.00000 236 -1.3814 2.00000 237 -1.3763 2.00000 238 -1.3410 2.00000 239 -1.3208 2.00000 240 -1.2908 2.00000 241 -1.2824 2.00000 242 -1.2782 2.00000 243 -1.2475 2.00000 244 -1.2430 2.00000 245 -1.2428 2.00000 246 -1.2075 2.00000 247 -1.1799 2.00000 248 -1.1429 2.00000 249 -1.1331 2.00000 250 -1.1145 2.00000 251 -1.0769 2.00000 252 -1.0743 2.00000 253 -1.0685 2.00000 254 -1.0256 2.00000 255 -1.0140 2.00000 256 -0.9648 2.00000 257 -0.9554 2.00000 258 -0.9374 2.00000 259 -0.9336 2.00000 260 -0.9071 2.00000 261 -0.9041 2.00000 262 -0.8746 2.00000 263 -0.8409 2.00000 264 -0.8239 2.00000 265 -0.8183 2.00000 266 -0.8172 2.00000 267 -0.8023 2.00000 268 -0.7441 2.00000 269 -0.6888 2.00000 270 -0.6849 2.00000 271 -0.6713 2.00000 272 -0.6588 2.00000 273 -0.6424 2.00000 274 -0.6292 2.00000 275 -0.5724 2.00000 276 -0.5608 2.00000 277 -0.5406 2.00000 278 -0.4292 2.00000 279 -0.3964 2.00000 280 -0.3762 2.00000 281 5.0252 0.00000 282 5.1525 0.00000 283 6.1115 0.00000 284 6.1444 0.00000 285 6.4608 0.00000 286 6.5644 0.00000 287 6.5831 0.00000 288 6.7821 0.00000 289 6.9515 0.00000 290 7.1063 0.00000 291 7.1232 0.00000 292 7.1472 0.00000 293 7.2461 0.00000 294 7.2475 0.00000 295 7.3048 0.00000 296 7.3897 0.00000 297 7.4069 0.00000 298 7.5014 0.00000 299 7.5436 0.00000 300 7.5748 0.00000 301 7.6110 0.00000 302 7.6951 0.00000 303 7.7165 0.00000 304 7.7330 0.00000 305 7.7874 0.00000 306 7.7940 0.00000 307 7.8672 0.00000 308 7.8896 0.00000 309 7.8942 0.00000 310 7.9234 0.00000 311 7.9602 0.00000 312 7.9746 0.00000 313 8.0183 0.00000 314 8.0378 0.00000 315 8.0658 0.00000 316 8.0845 0.00000 317 8.1529 0.00000 318 8.1937 0.00000 319 8.2022 0.00000 320 8.2345 0.00000 321 8.2504 0.00000 322 8.2690 0.00000 323 8.3297 0.00000 324 8.3754 0.00000 325 8.3896 0.00000 326 8.4184 0.00000 327 8.4200 0.00000 328 8.4239 0.00000 329 8.4997 0.00000 330 8.5249 0.00000 331 8.5757 0.00000 332 8.5768 0.00000 333 8.6553 0.00000 334 8.7262 0.00000 335 8.7386 0.00000 336 8.8194 0.00000 337 8.8202 0.00000 338 8.8418 0.00000 339 8.8766 0.00000 340 8.9254 0.00000 341 8.9480 0.00000 342 8.9507 0.00000 343 8.9824 0.00000 344 8.9899 0.00000 345 9.0321 0.00000 346 9.0534 0.00000 347 9.1317 0.00000 348 9.1510 0.00000 349 9.1907 0.00000 350 9.2054 0.00000 351 9.2308 0.00000 352 9.2599 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0650 2.00000 2 -28.0650 2.00000 3 -27.6129 2.00000 4 -27.6128 2.00000 5 -27.5509 2.00000 6 -27.5508 2.00000 7 -27.5440 2.00000 8 -27.5440 2.00000 9 -23.5640 2.00000 10 -23.5574 2.00000 11 -23.4947 2.00000 12 -23.4880 2.00000 13 -23.0516 2.00000 14 -23.0439 2.00000 15 -22.9926 2.00000 16 -22.9902 2.00000 17 -19.9654 2.00000 18 -19.9445 2.00000 19 -19.8466 2.00000 20 -19.8381 2.00000 21 -19.8155 2.00000 22 -19.7966 2.00000 23 -19.7736 2.00000 24 -19.7721 2.00000 25 -19.6411 2.00000 26 -19.6407 2.00000 27 -19.6339 2.00000 28 -19.6196 2.00000 29 -19.6165 2.00000 30 -19.6029 2.00000 31 -19.5820 2.00000 32 -19.5775 2.00000 33 -19.5383 2.00000 34 -19.5340 2.00000 35 -19.5329 2.00000 36 -19.4966 2.00000 37 -19.3665 2.00000 38 -19.3565 2.00000 39 -19.3206 2.00000 40 -19.2990 2.00000 41 -19.2861 2.00000 42 -19.2818 2.00000 43 -19.2362 2.00000 44 -19.2342 2.00000 45 -19.2285 2.00000 46 -19.2270 2.00000 47 -19.1780 2.00000 48 -19.1778 2.00000 49 -19.1404 2.00000 50 -19.1277 2.00000 51 -18.9075 2.00000 52 -18.8656 2.00000 53 -18.8479 2.00000 54 -18.8279 2.00000 55 -18.8142 2.00000 56 -18.8017 2.00000 57 -18.7781 2.00000 58 -18.7722 2.00000 59 -18.7685 2.00000 60 -18.7598 2.00000 61 -18.7216 2.00000 62 -18.7038 2.00000 63 -13.4653 2.00000 64 -13.4635 2.00000 65 -12.9728 2.00000 66 -12.9692 2.00000 67 -12.9121 2.00000 68 -12.9118 2.00000 69 -12.7754 2.00000 70 -12.7721 2.00000 71 -11.5817 2.00000 72 -11.5804 2.00000 73 -11.5679 2.00000 74 -11.5674 2.00000 75 -11.5339 2.00000 76 -11.5336 2.00000 77 -11.1648 2.00000 78 -11.1566 2.00000 79 -11.1485 2.00000 80 -11.1393 2.00000 81 -11.1279 2.00000 82 -11.1264 2.00000 83 -11.1175 2.00000 84 -11.1123 2.00000 85 -11.0966 2.00000 86 -11.0927 2.00000 87 -11.0735 2.00000 88 -11.0682 2.00000 89 -11.0471 2.00000 90 -11.0437 2.00000 91 -11.0432 2.00000 92 -11.0401 2.00000 93 -11.0322 2.00000 94 -11.0306 2.00000 95 -9.5710 2.00000 96 -9.3891 2.00000 97 -9.3417 2.00000 98 -9.1815 2.00000 99 -8.9723 2.00000 100 -8.8039 2.00000 101 -8.8016 2.00000 102 -8.5783 2.00000 103 -8.0808 2.00000 104 -7.9922 2.00000 105 -7.7994 2.00000 106 -7.7890 2.00000 107 -7.7038 2.00000 108 -7.7038 2.00000 109 -7.6962 2.00000 110 -7.6454 2.00000 111 -7.5545 2.00000 112 -7.5073 2.00000 113 -7.4830 2.00000 114 -7.4783 2.00000 115 -7.4562 2.00000 116 -7.4445 2.00000 117 -7.4050 2.00000 118 -7.3666 2.00000 119 -7.3665 2.00000 120 -7.3425 2.00000 121 -7.2526 2.00000 122 -7.2337 2.00000 123 -7.1875 2.00000 124 -7.1238 2.00000 125 -7.0507 2.00000 126 -6.9899 2.00000 127 -6.9325 2.00000 128 -6.9049 2.00000 129 -6.8628 2.00000 130 -6.7418 2.00000 131 -6.6725 2.00000 132 -6.6540 2.00000 133 -6.6495 2.00000 134 -6.5873 2.00000 135 -6.5730 2.00000 136 -6.5472 2.00000 137 -6.4232 2.00000 138 -6.3877 2.00000 139 -6.2799 2.00000 140 -6.2506 2.00000 141 -6.2407 2.00000 142 -6.1319 2.00000 143 -6.1164 2.00000 144 -6.0986 2.00000 145 -5.9309 2.00000 146 -5.8838 2.00000 147 -5.7136 2.00000 148 -5.7009 2.00000 149 -5.4332 2.00000 150 -5.3362 2.00000 151 -5.2733 2.00000 152 -5.1990 2.00000 153 -5.0003 2.00000 154 -4.9235 2.00000 155 -4.8463 2.00000 156 -4.7715 2.00000 157 -4.6995 2.00000 158 -4.6867 2.00000 159 -4.6447 2.00000 160 -4.6387 2.00000 161 -4.6207 2.00000 162 -4.5366 2.00000 163 -4.5135 2.00000 164 -4.4107 2.00000 165 -4.3652 2.00000 166 -4.3541 2.00000 167 -4.1739 2.00000 168 -4.1371 2.00000 169 -3.9251 2.00000 170 -3.7756 2.00000 171 -3.7731 2.00000 172 -3.7642 2.00000 173 -3.7100 2.00000 174 -3.6852 2.00000 175 -3.5709 2.00000 176 -3.5558 2.00000 177 -3.4881 2.00000 178 -3.4799 2.00000 179 -3.4343 2.00000 180 -3.4180 2.00000 181 -3.3330 2.00000 182 -3.2869 2.00000 183 -3.2522 2.00000 184 -3.2410 2.00000 185 -3.2151 2.00000 186 -3.1825 2.00000 187 -3.1816 2.00000 188 -3.1644 2.00000 189 -3.1142 2.00000 190 -3.1135 2.00000 191 -3.0690 2.00000 192 -3.0572 2.00000 193 -2.9828 2.00000 194 -2.9424 2.00000 195 -2.8947 2.00000 196 -2.8512 2.00000 197 -2.8247 2.00000 198 -2.7860 2.00000 199 -2.7831 2.00000 200 -2.7811 2.00000 201 -2.7267 2.00000 202 -2.7057 2.00000 203 -2.5643 2.00000 204 -2.5320 2.00000 205 -2.5140 2.00000 206 -2.5018 2.00000 207 -2.4901 2.00000 208 -2.4663 2.00000 209 -2.4052 2.00000 210 -2.3499 2.00000 211 -2.3429 2.00000 212 -2.2773 2.00000 213 -2.2737 2.00000 214 -2.2563 2.00000 215 -2.2395 2.00000 216 -2.2351 2.00000 217 -2.1592 2.00000 218 -2.1499 2.00000 219 -2.0313 2.00000 220 -1.9868 2.00000 221 -1.9534 2.00000 222 -1.9417 2.00000 223 -1.8757 2.00000 224 -1.8249 2.00000 225 -1.8142 2.00000 226 -1.7847 2.00000 227 -1.7391 2.00000 228 -1.7158 2.00000 229 -1.6303 2.00000 230 -1.6095 2.00000 231 -1.5746 2.00000 232 -1.5585 2.00000 233 -1.5542 2.00000 234 -1.4931 2.00000 235 -1.4324 2.00000 236 -1.4174 2.00000 237 -1.3686 2.00000 238 -1.3362 2.00000 239 -1.3156 2.00000 240 -1.3048 2.00000 241 -1.3038 2.00000 242 -1.2726 2.00000 243 -1.2535 2.00000 244 -1.2478 2.00000 245 -1.2471 2.00000 246 -1.2026 2.00000 247 -1.1808 2.00000 248 -1.1601 2.00000 249 -1.1142 2.00000 250 -1.1083 2.00000 251 -1.0929 2.00000 252 -1.0449 2.00000 253 -1.0442 2.00000 254 -1.0281 2.00000 255 -0.9753 2.00000 256 -0.9748 2.00000 257 -0.9648 2.00000 258 -0.9561 2.00000 259 -0.9492 2.00000 260 -0.9300 2.00000 261 -0.8939 2.00000 262 -0.8569 2.00000 263 -0.8399 2.00000 264 -0.8348 2.00000 265 -0.8314 2.00000 266 -0.7997 2.00000 267 -0.7908 2.00000 268 -0.7422 2.00000 269 -0.7022 2.00000 270 -0.6835 2.00000 271 -0.6790 2.00000 272 -0.6501 2.00000 273 -0.6443 2.00000 274 -0.6252 2.00000 275 -0.5784 2.00000 276 -0.5574 2.00000 277 -0.5363 2.00000 278 -0.4650 2.00000 279 -0.3920 2.00000 280 -0.3513 2.00000 281 5.2268 0.00000 282 5.3681 0.00000 283 5.4157 0.00000 284 5.9937 0.00000 285 6.4986 0.00000 286 6.6407 0.00000 287 6.8490 0.00000 288 6.8719 0.00000 289 7.0119 0.00000 290 7.1429 0.00000 291 7.1547 0.00000 292 7.1737 0.00000 293 7.1739 0.00000 294 7.3347 0.00000 295 7.3414 0.00000 296 7.3860 0.00000 297 7.4203 0.00000 298 7.4668 0.00000 299 7.5362 0.00000 300 7.5384 0.00000 301 7.5752 0.00000 302 7.6932 0.00000 303 7.7262 0.00000 304 7.7453 0.00000 305 7.7774 0.00000 306 7.7891 0.00000 307 7.8465 0.00000 308 7.8526 0.00000 309 7.8932 0.00000 310 7.9070 0.00000 311 7.9377 0.00000 312 7.9985 0.00000 313 8.0050 0.00000 314 8.0222 0.00000 315 8.0852 0.00000 316 8.1159 0.00000 317 8.1502 0.00000 318 8.1608 0.00000 319 8.1664 0.00000 320 8.2162 0.00000 321 8.2224 0.00000 322 8.2433 0.00000 323 8.3869 0.00000 324 8.4151 0.00000 325 8.4180 0.00000 326 8.4317 0.00000 327 8.4377 0.00000 328 8.4565 0.00000 329 8.4921 0.00000 330 8.5524 0.00000 331 8.5960 0.00000 332 8.6558 0.00000 333 8.6736 0.00000 334 8.7405 0.00000 335 8.7768 0.00000 336 8.7822 0.00000 337 8.7871 0.00000 338 8.8025 0.00000 339 8.8347 0.00000 340 8.8362 0.00000 341 8.8478 0.00000 342 8.8989 0.00000 343 8.9258 0.00000 344 8.9984 0.00000 345 9.0219 0.00000 346 9.0419 0.00000 347 9.0522 0.00000 348 9.0832 0.00000 349 9.1371 0.00000 350 9.2082 0.00000 351 9.2331 0.00000 352 9.2635 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0650 2.00000 2 -28.0650 2.00000 3 -27.6129 2.00000 4 -27.6128 2.00000 5 -27.5509 2.00000 6 -27.5508 2.00000 7 -27.5440 2.00000 8 -27.5440 2.00000 9 -23.5653 2.00000 10 -23.5556 2.00000 11 -23.4929 2.00000 12 -23.4895 2.00000 13 -23.0506 2.00000 14 -23.0453 2.00000 15 -22.9938 2.00000 16 -22.9890 2.00000 17 -19.9694 2.00000 18 -19.9511 2.00000 19 -19.8452 2.00000 20 -19.8403 2.00000 21 -19.8145 2.00000 22 -19.7948 2.00000 23 -19.7726 2.00000 24 -19.7621 2.00000 25 -19.6437 2.00000 26 -19.6346 2.00000 27 -19.6321 2.00000 28 -19.6185 2.00000 29 -19.6128 2.00000 30 -19.6092 2.00000 31 -19.5825 2.00000 32 -19.5706 2.00000 33 -19.5570 2.00000 34 -19.5354 2.00000 35 -19.5283 2.00000 36 -19.4869 2.00000 37 -19.3692 2.00000 38 -19.3523 2.00000 39 -19.3122 2.00000 40 -19.3088 2.00000 41 -19.2831 2.00000 42 -19.2827 2.00000 43 -19.2428 2.00000 44 -19.2328 2.00000 45 -19.2281 2.00000 46 -19.2060 2.00000 47 -19.1847 2.00000 48 -19.1721 2.00000 49 -19.1433 2.00000 50 -19.1386 2.00000 51 -18.9078 2.00000 52 -18.8653 2.00000 53 -18.8494 2.00000 54 -18.8288 2.00000 55 -18.8150 2.00000 56 -18.8032 2.00000 57 -18.7813 2.00000 58 -18.7742 2.00000 59 -18.7662 2.00000 60 -18.7590 2.00000 61 -18.7208 2.00000 62 -18.7037 2.00000 63 -13.4682 2.00000 64 -13.4678 2.00000 65 -12.9664 2.00000 66 -12.9629 2.00000 67 -12.9126 2.00000 68 -12.9108 2.00000 69 -12.7756 2.00000 70 -12.7714 2.00000 71 -11.5818 2.00000 72 -11.5814 2.00000 73 -11.5688 2.00000 74 -11.5671 2.00000 75 -11.5356 2.00000 76 -11.5350 2.00000 77 -11.1661 2.00000 78 -11.1574 2.00000 79 -11.1487 2.00000 80 -11.1403 2.00000 81 -11.1283 2.00000 82 -11.1252 2.00000 83 -11.1186 2.00000 84 -11.1121 2.00000 85 -11.0959 2.00000 86 -11.0930 2.00000 87 -11.0734 2.00000 88 -11.0687 2.00000 89 -11.0454 2.00000 90 -11.0442 2.00000 91 -11.0441 2.00000 92 -11.0408 2.00000 93 -11.0326 2.00000 94 -11.0308 2.00000 95 -9.5471 2.00000 96 -9.3523 2.00000 97 -9.3171 2.00000 98 -9.1360 2.00000 99 -9.0267 2.00000 100 -8.8231 2.00000 101 -8.8204 2.00000 102 -8.6720 2.00000 103 -8.0531 2.00000 104 -7.9981 2.00000 105 -7.8178 2.00000 106 -7.7592 2.00000 107 -7.7321 2.00000 108 -7.7298 2.00000 109 -7.7038 2.00000 110 -7.6540 2.00000 111 -7.5430 2.00000 112 -7.5375 2.00000 113 -7.5020 2.00000 114 -7.4782 2.00000 115 -7.4581 2.00000 116 -7.4477 2.00000 117 -7.4027 2.00000 118 -7.3697 2.00000 119 -7.3485 2.00000 120 -7.2938 2.00000 121 -7.2892 2.00000 122 -7.2525 2.00000 123 -7.1268 2.00000 124 -7.1086 2.00000 125 -7.0369 2.00000 126 -6.9501 2.00000 127 -6.9399 2.00000 128 -6.9397 2.00000 129 -6.7649 2.00000 130 -6.7541 2.00000 131 -6.6750 2.00000 132 -6.6580 2.00000 133 -6.6385 2.00000 134 -6.6241 2.00000 135 -6.5834 2.00000 136 -6.5120 2.00000 137 -6.4539 2.00000 138 -6.3361 2.00000 139 -6.2793 2.00000 140 -6.2658 2.00000 141 -6.2395 2.00000 142 -6.1648 2.00000 143 -6.1418 2.00000 144 -6.0874 2.00000 145 -5.9157 2.00000 146 -5.9010 2.00000 147 -5.7355 2.00000 148 -5.6803 2.00000 149 -5.4178 2.00000 150 -5.3494 2.00000 151 -5.2021 2.00000 152 -5.1840 2.00000 153 -5.0291 2.00000 154 -4.9347 2.00000 155 -4.8908 2.00000 156 -4.7715 2.00000 157 -4.7418 2.00000 158 -4.7073 2.00000 159 -4.6648 2.00000 160 -4.5912 2.00000 161 -4.5820 2.00000 162 -4.5611 2.00000 163 -4.5011 2.00000 164 -4.4074 2.00000 165 -4.3305 2.00000 166 -4.2870 2.00000 167 -4.2433 2.00000 168 -4.2121 2.00000 169 -3.8778 2.00000 170 -3.8569 2.00000 171 -3.8145 2.00000 172 -3.7637 2.00000 173 -3.6642 2.00000 174 -3.6505 2.00000 175 -3.5920 2.00000 176 -3.5349 2.00000 177 -3.4128 2.00000 178 -3.3748 2.00000 179 -3.3359 2.00000 180 -3.3298 2.00000 181 -3.2785 2.00000 182 -3.2730 2.00000 183 -3.2517 2.00000 184 -3.2266 2.00000 185 -3.2127 2.00000 186 -3.1887 2.00000 187 -3.1682 2.00000 188 -3.1651 2.00000 189 -3.1530 2.00000 190 -3.1505 2.00000 191 -3.0693 2.00000 192 -3.0661 2.00000 193 -3.0266 2.00000 194 -3.0188 2.00000 195 -2.8993 2.00000 196 -2.8797 2.00000 197 -2.8629 2.00000 198 -2.8494 2.00000 199 -2.8331 2.00000 200 -2.7737 2.00000 201 -2.7416 2.00000 202 -2.6869 2.00000 203 -2.5830 2.00000 204 -2.5784 2.00000 205 -2.5768 2.00000 206 -2.5672 2.00000 207 -2.4969 2.00000 208 -2.4916 2.00000 209 -2.3716 2.00000 210 -2.3537 2.00000 211 -2.3115 2.00000 212 -2.2985 2.00000 213 -2.2610 2.00000 214 -2.2409 2.00000 215 -2.2352 2.00000 216 -2.2070 2.00000 217 -2.1860 2.00000 218 -2.0994 2.00000 219 -1.9980 2.00000 220 -1.9654 2.00000 221 -1.8899 2.00000 222 -1.8776 2.00000 223 -1.8701 2.00000 224 -1.8086 2.00000 225 -1.7849 2.00000 226 -1.7746 2.00000 227 -1.7622 2.00000 228 -1.7553 2.00000 229 -1.5970 2.00000 230 -1.5909 2.00000 231 -1.5811 2.00000 232 -1.5705 2.00000 233 -1.5469 2.00000 234 -1.5168 2.00000 235 -1.4265 2.00000 236 -1.4170 2.00000 237 -1.3972 2.00000 238 -1.3532 2.00000 239 -1.3295 2.00000 240 -1.2886 2.00000 241 -1.2787 2.00000 242 -1.2706 2.00000 243 -1.2588 2.00000 244 -1.2547 2.00000 245 -1.2386 2.00000 246 -1.2041 2.00000 247 -1.1680 2.00000 248 -1.1590 2.00000 249 -1.1232 2.00000 250 -1.1076 2.00000 251 -1.0606 2.00000 252 -1.0545 2.00000 253 -1.0502 2.00000 254 -1.0205 2.00000 255 -0.9913 2.00000 256 -0.9838 2.00000 257 -0.9720 2.00000 258 -0.9638 2.00000 259 -0.9306 2.00000 260 -0.9154 2.00000 261 -0.8975 2.00000 262 -0.8900 2.00000 263 -0.8822 2.00000 264 -0.8787 2.00000 265 -0.8492 2.00000 266 -0.8311 2.00000 267 -0.7983 2.00000 268 -0.7439 2.00000 269 -0.7340 2.00000 270 -0.6910 2.00000 271 -0.6846 2.00000 272 -0.6543 2.00000 273 -0.6298 2.00000 274 -0.6297 2.00000 275 -0.5723 2.00000 276 -0.5533 2.00000 277 -0.5122 2.00000 278 -0.4873 2.00000 279 -0.3880 2.00000 280 -0.3514 2.00000 281 5.2117 0.00000 282 5.4612 0.00000 283 6.2116 0.00000 284 6.2360 0.00000 285 6.3461 0.00000 286 6.3573 0.00000 287 6.6106 0.00000 288 6.7207 0.00000 289 6.8027 0.00000 290 6.8601 0.00000 291 7.0428 0.00000 292 7.1111 0.00000 293 7.1192 0.00000 294 7.1387 0.00000 295 7.1996 0.00000 296 7.2670 0.00000 297 7.3376 0.00000 298 7.3909 0.00000 299 7.4842 0.00000 300 7.6009 0.00000 301 7.6082 0.00000 302 7.6227 0.00000 303 7.7207 0.00000 304 7.7493 0.00000 305 7.7810 0.00000 306 7.8753 0.00000 307 7.8806 0.00000 308 7.9396 0.00000 309 7.9692 0.00000 310 8.0076 0.00000 311 8.0088 0.00000 312 8.0148 0.00000 313 8.0593 0.00000 314 8.0749 0.00000 315 8.1040 0.00000 316 8.1122 0.00000 317 8.1840 0.00000 318 8.2211 0.00000 319 8.2316 0.00000 320 8.2720 0.00000 321 8.3022 0.00000 322 8.3053 0.00000 323 8.3376 0.00000 324 8.3545 0.00000 325 8.4847 0.00000 326 8.4861 0.00000 327 8.5277 0.00000 328 8.5559 0.00000 329 8.5731 0.00000 330 8.5789 0.00000 331 8.6332 0.00000 332 8.7194 0.00000 333 8.7354 0.00000 334 8.7376 0.00000 335 8.7466 0.00000 336 8.7619 0.00000 337 8.7959 0.00000 338 8.8649 0.00000 339 8.8954 0.00000 340 8.9402 0.00000 341 8.9405 0.00000 342 8.9711 0.00000 343 8.9932 0.00000 344 9.0032 0.00000 345 9.0118 0.00000 346 9.1178 0.00000 347 9.1373 0.00000 348 9.1381 0.00000 349 9.1586 0.00000 350 9.1625 0.00000 351 9.2256 0.00000 352 9.2321 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0650 2.00000 2 -28.0650 2.00000 3 -27.6128 2.00000 4 -27.6128 2.00000 5 -27.5508 2.00000 6 -27.5508 2.00000 7 -27.5440 2.00000 8 -27.5440 2.00000 9 -23.5646 2.00000 10 -23.5564 2.00000 11 -23.4938 2.00000 12 -23.4887 2.00000 13 -23.0512 2.00000 14 -23.0447 2.00000 15 -22.9933 2.00000 16 -22.9896 2.00000 17 -19.9676 2.00000 18 -19.9534 2.00000 19 -19.8441 2.00000 20 -19.8384 2.00000 21 -19.8188 2.00000 22 -19.7924 2.00000 23 -19.7694 2.00000 24 -19.7673 2.00000 25 -19.6396 2.00000 26 -19.6380 2.00000 27 -19.6287 2.00000 28 -19.6205 2.00000 29 -19.6137 2.00000 30 -19.6071 2.00000 31 -19.5908 2.00000 32 -19.5725 2.00000 33 -19.5513 2.00000 34 -19.5326 2.00000 35 -19.5320 2.00000 36 -19.4862 2.00000 37 -19.3674 2.00000 38 -19.3539 2.00000 39 -19.3157 2.00000 40 -19.3040 2.00000 41 -19.2847 2.00000 42 -19.2819 2.00000 43 -19.2380 2.00000 44 -19.2345 2.00000 45 -19.2309 2.00000 46 -19.2118 2.00000 47 -19.1779 2.00000 48 -19.1731 2.00000 49 -19.1425 2.00000 50 -19.1404 2.00000 51 -18.9085 2.00000 52 -18.8651 2.00000 53 -18.8495 2.00000 54 -18.8292 2.00000 55 -18.8153 2.00000 56 -18.8025 2.00000 57 -18.7796 2.00000 58 -18.7742 2.00000 59 -18.7675 2.00000 60 -18.7593 2.00000 61 -18.7210 2.00000 62 -18.7037 2.00000 63 -13.4684 2.00000 64 -13.4677 2.00000 65 -12.9654 2.00000 66 -12.9637 2.00000 67 -12.9119 2.00000 68 -12.9115 2.00000 69 -12.7735 2.00000 70 -12.7733 2.00000 71 -11.5820 2.00000 72 -11.5815 2.00000 73 -11.5683 2.00000 74 -11.5675 2.00000 75 -11.5354 2.00000 76 -11.5352 2.00000 77 -11.1630 2.00000 78 -11.1628 2.00000 79 -11.1446 2.00000 80 -11.1442 2.00000 81 -11.1229 2.00000 82 -11.1223 2.00000 83 -11.1202 2.00000 84 -11.1190 2.00000 85 -11.0935 2.00000 86 -11.0934 2.00000 87 -11.0713 2.00000 88 -11.0711 2.00000 89 -11.0449 2.00000 90 -11.0446 2.00000 91 -11.0429 2.00000 92 -11.0427 2.00000 93 -11.0316 2.00000 94 -11.0313 2.00000 95 -9.5464 2.00000 96 -9.3526 2.00000 97 -9.3169 2.00000 98 -9.1377 2.00000 99 -9.0180 2.00000 100 -8.8351 2.00000 101 -8.8206 2.00000 102 -8.6678 2.00000 103 -8.0405 2.00000 104 -8.0085 2.00000 105 -7.8121 2.00000 106 -7.7713 2.00000 107 -7.7477 2.00000 108 -7.7151 2.00000 109 -7.6912 2.00000 110 -7.6141 2.00000 111 -7.6096 2.00000 112 -7.5413 2.00000 113 -7.5085 2.00000 114 -7.4859 2.00000 115 -7.4530 2.00000 116 -7.4061 2.00000 117 -7.3902 2.00000 118 -7.3824 2.00000 119 -7.3556 2.00000 120 -7.3114 2.00000 121 -7.2697 2.00000 122 -7.2417 2.00000 123 -7.1355 2.00000 124 -7.1025 2.00000 125 -7.0682 2.00000 126 -6.9355 2.00000 127 -6.9313 2.00000 128 -6.9093 2.00000 129 -6.8102 2.00000 130 -6.7562 2.00000 131 -6.7001 2.00000 132 -6.6744 2.00000 133 -6.6302 2.00000 134 -6.5963 2.00000 135 -6.5728 2.00000 136 -6.5229 2.00000 137 -6.4351 2.00000 138 -6.3087 2.00000 139 -6.3032 2.00000 140 -6.2622 2.00000 141 -6.2444 2.00000 142 -6.1589 2.00000 143 -6.1548 2.00000 144 -6.0866 2.00000 145 -5.9175 2.00000 146 -5.8984 2.00000 147 -5.7194 2.00000 148 -5.6983 2.00000 149 -5.3904 2.00000 150 -5.3585 2.00000 151 -5.2147 2.00000 152 -5.2006 2.00000 153 -4.9938 2.00000 154 -4.9879 2.00000 155 -4.8237 2.00000 156 -4.7951 2.00000 157 -4.7287 2.00000 158 -4.7081 2.00000 159 -4.6631 2.00000 160 -4.6123 2.00000 161 -4.5836 2.00000 162 -4.5557 2.00000 163 -4.4682 2.00000 164 -4.4561 2.00000 165 -4.3296 2.00000 166 -4.2939 2.00000 167 -4.2512 2.00000 168 -4.2041 2.00000 169 -3.8869 2.00000 170 -3.8553 2.00000 171 -3.8170 2.00000 172 -3.7547 2.00000 173 -3.6593 2.00000 174 -3.6565 2.00000 175 -3.5853 2.00000 176 -3.5258 2.00000 177 -3.3994 2.00000 178 -3.3963 2.00000 179 -3.3325 2.00000 180 -3.3270 2.00000 181 -3.3059 2.00000 182 -3.2651 2.00000 183 -3.2618 2.00000 184 -3.2309 2.00000 185 -3.2233 2.00000 186 -3.1798 2.00000 187 -3.1739 2.00000 188 -3.1502 2.00000 189 -3.1296 2.00000 190 -3.1283 2.00000 191 -3.0842 2.00000 192 -3.0490 2.00000 193 -3.0320 2.00000 194 -3.0213 2.00000 195 -2.8995 2.00000 196 -2.8615 2.00000 197 -2.8482 2.00000 198 -2.8481 2.00000 199 -2.8002 2.00000 200 -2.7883 2.00000 201 -2.7434 2.00000 202 -2.7427 2.00000 203 -2.5914 2.00000 204 -2.5885 2.00000 205 -2.5725 2.00000 206 -2.5614 2.00000 207 -2.4973 2.00000 208 -2.4904 2.00000 209 -2.3583 2.00000 210 -2.3230 2.00000 211 -2.3076 2.00000 212 -2.3067 2.00000 213 -2.2729 2.00000 214 -2.2568 2.00000 215 -2.2206 2.00000 216 -2.2179 2.00000 217 -2.1864 2.00000 218 -2.1160 2.00000 219 -2.0035 2.00000 220 -1.9681 2.00000 221 -1.8871 2.00000 222 -1.8709 2.00000 223 -1.8703 2.00000 224 -1.8081 2.00000 225 -1.7869 2.00000 226 -1.7756 2.00000 227 -1.7750 2.00000 228 -1.7604 2.00000 229 -1.6081 2.00000 230 -1.5902 2.00000 231 -1.5794 2.00000 232 -1.5651 2.00000 233 -1.5165 2.00000 234 -1.5139 2.00000 235 -1.4415 2.00000 236 -1.4103 2.00000 237 -1.3967 2.00000 238 -1.3607 2.00000 239 -1.3297 2.00000 240 -1.2833 2.00000 241 -1.2710 2.00000 242 -1.2678 2.00000 243 -1.2633 2.00000 244 -1.2487 2.00000 245 -1.2358 2.00000 246 -1.2045 2.00000 247 -1.1867 2.00000 248 -1.1459 2.00000 249 -1.1404 2.00000 250 -1.0957 2.00000 251 -1.0793 2.00000 252 -1.0708 2.00000 253 -1.0410 2.00000 254 -1.0143 2.00000 255 -0.9925 2.00000 256 -0.9735 2.00000 257 -0.9705 2.00000 258 -0.9533 2.00000 259 -0.9448 2.00000 260 -0.9328 2.00000 261 -0.8930 2.00000 262 -0.8852 2.00000 263 -0.8753 2.00000 264 -0.8750 2.00000 265 -0.8236 2.00000 266 -0.8235 2.00000 267 -0.7989 2.00000 268 -0.7377 2.00000 269 -0.7321 2.00000 270 -0.6935 2.00000 271 -0.6831 2.00000 272 -0.6611 2.00000 273 -0.6472 2.00000 274 -0.6300 2.00000 275 -0.5730 2.00000 276 -0.5609 2.00000 277 -0.5529 2.00000 278 -0.4265 2.00000 279 -0.3925 2.00000 280 -0.3746 2.00000 281 5.4030 0.00000 282 5.6737 0.00000 283 5.7641 0.00000 284 5.8829 0.00000 285 6.4261 0.00000 286 6.4544 0.00000 287 6.5722 0.00000 288 6.6799 0.00000 289 6.8202 0.00000 290 6.9047 0.00000 291 7.0907 0.00000 292 7.1281 0.00000 293 7.1458 0.00000 294 7.2239 0.00000 295 7.2459 0.00000 296 7.4017 0.00000 297 7.4157 0.00000 298 7.4777 0.00000 299 7.4965 0.00000 300 7.5735 0.00000 301 7.5856 0.00000 302 7.6582 0.00000 303 7.6889 0.00000 304 7.7864 0.00000 305 7.8248 0.00000 306 7.8467 0.00000 307 7.8606 0.00000 308 7.8730 0.00000 309 7.9293 0.00000 310 7.9534 0.00000 311 7.9813 0.00000 312 7.9884 0.00000 313 8.0588 0.00000 314 8.0965 0.00000 315 8.0974 0.00000 316 8.1124 0.00000 317 8.1389 0.00000 318 8.1463 0.00000 319 8.2431 0.00000 320 8.2529 0.00000 321 8.3340 0.00000 322 8.3524 0.00000 323 8.3788 0.00000 324 8.3835 0.00000 325 8.4153 0.00000 326 8.4611 0.00000 327 8.5066 0.00000 328 8.5208 0.00000 329 8.5581 0.00000 330 8.5604 0.00000 331 8.6057 0.00000 332 8.6464 0.00000 333 8.6779 0.00000 334 8.7319 0.00000 335 8.7576 0.00000 336 8.7676 0.00000 337 8.8015 0.00000 338 8.8375 0.00000 339 8.9159 0.00000 340 8.9366 0.00000 341 8.9373 0.00000 342 8.9983 0.00000 343 9.0166 0.00000 344 9.0204 0.00000 345 9.0816 0.00000 346 9.0873 0.00000 347 9.1195 0.00000 348 9.1318 0.00000 349 9.1814 0.00000 350 9.2032 0.00000 351 9.2191 0.00000 352 9.2464 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0650 2.00000 2 -28.0650 2.00000 3 -27.6129 2.00000 4 -27.6128 2.00000 5 -27.5509 2.00000 6 -27.5508 2.00000 7 -27.5440 2.00000 8 -27.5440 2.00000 9 -23.5638 2.00000 10 -23.5572 2.00000 11 -23.4946 2.00000 12 -23.4879 2.00000 13 -23.0518 2.00000 14 -23.0441 2.00000 15 -22.9927 2.00000 16 -22.9903 2.00000 17 -19.9707 2.00000 18 -19.9495 2.00000 19 -19.8434 2.00000 20 -19.8399 2.00000 21 -19.8163 2.00000 22 -19.7917 2.00000 23 -19.7706 2.00000 24 -19.7693 2.00000 25 -19.6402 2.00000 26 -19.6385 2.00000 27 -19.6258 2.00000 28 -19.6235 2.00000 29 -19.6166 2.00000 30 -19.6067 2.00000 31 -19.5862 2.00000 32 -19.5732 2.00000 33 -19.5517 2.00000 34 -19.5333 2.00000 35 -19.5327 2.00000 36 -19.4855 2.00000 37 -19.3640 2.00000 38 -19.3556 2.00000 39 -19.3202 2.00000 40 -19.2993 2.00000 41 -19.2859 2.00000 42 -19.2815 2.00000 43 -19.2376 2.00000 44 -19.2321 2.00000 45 -19.2292 2.00000 46 -19.2207 2.00000 47 -19.1734 2.00000 48 -19.1713 2.00000 49 -19.1467 2.00000 50 -19.1386 2.00000 51 -18.9078 2.00000 52 -18.8662 2.00000 53 -18.8496 2.00000 54 -18.8298 2.00000 55 -18.8155 2.00000 56 -18.8016 2.00000 57 -18.7778 2.00000 58 -18.7743 2.00000 59 -18.7687 2.00000 60 -18.7593 2.00000 61 -18.7213 2.00000 62 -18.7037 2.00000 63 -13.4689 2.00000 64 -13.4672 2.00000 65 -12.9646 2.00000 66 -12.9645 2.00000 67 -12.9118 2.00000 68 -12.9113 2.00000 69 -12.7756 2.00000 70 -12.7712 2.00000 71 -11.5822 2.00000 72 -11.5816 2.00000 73 -11.5696 2.00000 74 -11.5662 2.00000 75 -11.5354 2.00000 76 -11.5351 2.00000 77 -11.1659 2.00000 78 -11.1577 2.00000 79 -11.1491 2.00000 80 -11.1398 2.00000 81 -11.1277 2.00000 82 -11.1261 2.00000 83 -11.1180 2.00000 84 -11.1136 2.00000 85 -11.0968 2.00000 86 -11.0926 2.00000 87 -11.0736 2.00000 88 -11.0683 2.00000 89 -11.0458 2.00000 90 -11.0450 2.00000 91 -11.0438 2.00000 92 -11.0404 2.00000 93 -11.0324 2.00000 94 -11.0304 2.00000 95 -9.5446 2.00000 96 -9.3541 2.00000 97 -9.3158 2.00000 98 -9.1403 2.00000 99 -9.0100 2.00000 100 -8.8367 2.00000 101 -8.8308 2.00000 102 -8.6627 2.00000 103 -8.0504 2.00000 104 -7.9876 2.00000 105 -7.8107 2.00000 106 -7.7976 2.00000 107 -7.7403 2.00000 108 -7.7130 2.00000 109 -7.6881 2.00000 110 -7.6513 2.00000 111 -7.5477 2.00000 112 -7.5314 2.00000 113 -7.5116 2.00000 114 -7.4905 2.00000 115 -7.4494 2.00000 116 -7.4490 2.00000 117 -7.3793 2.00000 118 -7.3750 2.00000 119 -7.3658 2.00000 120 -7.3095 2.00000 121 -7.2733 2.00000 122 -7.2186 2.00000 123 -7.1594 2.00000 124 -7.1175 2.00000 125 -7.0321 2.00000 126 -6.9373 2.00000 127 -6.9203 2.00000 128 -6.9151 2.00000 129 -6.8316 2.00000 130 -6.7614 2.00000 131 -6.6819 2.00000 132 -6.6734 2.00000 133 -6.6589 2.00000 134 -6.6155 2.00000 135 -6.5492 2.00000 136 -6.5131 2.00000 137 -6.4271 2.00000 138 -6.3100 2.00000 139 -6.2995 2.00000 140 -6.2614 2.00000 141 -6.2434 2.00000 142 -6.1842 2.00000 143 -6.1355 2.00000 144 -6.0853 2.00000 145 -5.9342 2.00000 146 -5.8759 2.00000 147 -5.7212 2.00000 148 -5.7085 2.00000 149 -5.4024 2.00000 150 -5.3041 2.00000 151 -5.2516 2.00000 152 -5.1967 2.00000 153 -5.0202 2.00000 154 -4.9743 2.00000 155 -4.8681 2.00000 156 -4.7496 2.00000 157 -4.7178 2.00000 158 -4.6777 2.00000 159 -4.6551 2.00000 160 -4.6351 2.00000 161 -4.5949 2.00000 162 -4.5452 2.00000 163 -4.5172 2.00000 164 -4.4363 2.00000 165 -4.3217 2.00000 166 -4.3033 2.00000 167 -4.2504 2.00000 168 -4.2066 2.00000 169 -3.8898 2.00000 170 -3.8509 2.00000 171 -3.8248 2.00000 172 -3.7502 2.00000 173 -3.6663 2.00000 174 -3.6618 2.00000 175 -3.5399 2.00000 176 -3.5195 2.00000 177 -3.4226 2.00000 178 -3.3969 2.00000 179 -3.3363 2.00000 180 -3.3012 2.00000 181 -3.2995 2.00000 182 -3.2978 2.00000 183 -3.2722 2.00000 184 -3.2287 2.00000 185 -3.2133 2.00000 186 -3.1786 2.00000 187 -3.1474 2.00000 188 -3.1339 2.00000 189 -3.1270 2.00000 190 -3.1248 2.00000 191 -3.0936 2.00000 192 -3.0761 2.00000 193 -3.0500 2.00000 194 -3.0221 2.00000 195 -2.9047 2.00000 196 -2.9006 2.00000 197 -2.8411 2.00000 198 -2.8053 2.00000 199 -2.7803 2.00000 200 -2.7755 2.00000 201 -2.7469 2.00000 202 -2.7463 2.00000 203 -2.6026 2.00000 204 -2.5884 2.00000 205 -2.5757 2.00000 206 -2.5543 2.00000 207 -2.4877 2.00000 208 -2.4818 2.00000 209 -2.3990 2.00000 210 -2.3175 2.00000 211 -2.2994 2.00000 212 -2.2874 2.00000 213 -2.2825 2.00000 214 -2.2563 2.00000 215 -2.2417 2.00000 216 -2.2002 2.00000 217 -2.1700 2.00000 218 -2.1318 2.00000 219 -2.0121 2.00000 220 -1.9615 2.00000 221 -1.8877 2.00000 222 -1.8802 2.00000 223 -1.8639 2.00000 224 -1.8361 2.00000 225 -1.7799 2.00000 226 -1.7787 2.00000 227 -1.7755 2.00000 228 -1.7664 2.00000 229 -1.5987 2.00000 230 -1.5806 2.00000 231 -1.5782 2.00000 232 -1.5769 2.00000 233 -1.5138 2.00000 234 -1.4987 2.00000 235 -1.4247 2.00000 236 -1.4172 2.00000 237 -1.3941 2.00000 238 -1.3405 2.00000 239 -1.3231 2.00000 240 -1.3089 2.00000 241 -1.2898 2.00000 242 -1.2898 2.00000 243 -1.2895 2.00000 244 -1.2497 2.00000 245 -1.2392 2.00000 246 -1.2227 2.00000 247 -1.1740 2.00000 248 -1.1703 2.00000 249 -1.1151 2.00000 250 -1.0768 2.00000 251 -1.0684 2.00000 252 -1.0476 2.00000 253 -1.0440 2.00000 254 -1.0038 2.00000 255 -0.9817 2.00000 256 -0.9787 2.00000 257 -0.9464 2.00000 258 -0.9430 2.00000 259 -0.9375 2.00000 260 -0.9211 2.00000 261 -0.9164 2.00000 262 -0.9059 2.00000 263 -0.9037 2.00000 264 -0.8807 2.00000 265 -0.8325 2.00000 266 -0.7994 2.00000 267 -0.7926 2.00000 268 -0.7371 2.00000 269 -0.7196 2.00000 270 -0.7016 2.00000 271 -0.6895 2.00000 272 -0.6602 2.00000 273 -0.6498 2.00000 274 -0.6282 2.00000 275 -0.5824 2.00000 276 -0.5546 2.00000 277 -0.5540 2.00000 278 -0.4635 2.00000 279 -0.3814 2.00000 280 -0.3530 2.00000 281 5.5004 0.00000 282 5.7080 0.00000 283 5.9118 0.00000 284 5.9211 0.00000 285 6.0968 0.00000 286 6.2088 0.00000 287 6.3624 0.00000 288 6.7492 0.00000 289 6.9695 0.00000 290 6.9820 0.00000 291 7.1484 0.00000 292 7.1524 0.00000 293 7.2234 0.00000 294 7.2489 0.00000 295 7.3514 0.00000 296 7.3749 0.00000 297 7.4396 0.00000 298 7.4575 0.00000 299 7.5386 0.00000 300 7.5899 0.00000 301 7.6396 0.00000 302 7.6502 0.00000 303 7.7178 0.00000 304 7.7535 0.00000 305 7.7814 0.00000 306 7.7968 0.00000 307 7.8728 0.00000 308 7.9062 0.00000 309 7.9078 0.00000 310 7.9397 0.00000 311 7.9830 0.00000 312 8.0129 0.00000 313 8.0399 0.00000 314 8.0488 0.00000 315 8.1300 0.00000 316 8.1399 0.00000 317 8.1642 0.00000 318 8.1949 0.00000 319 8.2035 0.00000 320 8.2414 0.00000 321 8.2632 0.00000 322 8.3012 0.00000 323 8.3335 0.00000 324 8.3616 0.00000 325 8.3973 0.00000 326 8.3985 0.00000 327 8.4885 0.00000 328 8.5202 0.00000 329 8.5383 0.00000 330 8.6629 0.00000 331 8.6663 0.00000 332 8.7001 0.00000 333 8.7164 0.00000 334 8.7353 0.00000 335 8.7810 0.00000 336 8.8057 0.00000 337 8.8108 0.00000 338 8.8195 0.00000 339 8.8796 0.00000 340 8.9382 0.00000 341 8.9523 0.00000 342 8.9738 0.00000 343 8.9805 0.00000 344 8.9997 0.00000 345 9.0448 0.00000 346 9.0704 0.00000 347 9.1388 0.00000 348 9.1795 0.00000 349 9.1832 0.00000 350 9.2051 0.00000 351 9.2393 0.00000 352 9.2737 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.720 0.134 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.134 -2.149 -0.000 -0.002 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.747 -0.000 -0.000 -16.500 -0.000 -0.000 -0.001 -0.002 -0.000 -16.748 0.001 -0.000 -16.502 0.001 -0.001 -0.001 -0.000 0.001 -16.749 -0.000 0.001 -16.502 -0.000 -0.000 -16.500 -0.000 -0.000 -16.250 -0.000 -0.000 -0.001 -0.001 -0.000 -16.502 0.001 -0.000 -16.252 0.001 -0.001 -0.001 -0.000 0.001 -16.502 -0.000 0.001 -16.252 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.024 0.000 0.020 0.024 0.000 0.000 0.000 -0.000 0.001 -0.006 0.220 0.000 0.092 0.025 0.000 -0.079 -0.011 0.000 0.000 0.002 -0.000 -0.001 0.000 0.000 3.351 0.000 0.000 -1.326 0.000 -0.000 0.033 0.013 0.000 0.000 0.000 -0.020 0.092 0.000 3.294 0.002 0.000 -1.290 0.005 0.000 0.000 0.035 -0.016 -0.008 -0.024 0.025 0.000 0.002 3.254 0.000 0.005 -1.249 0.000 0.000 -0.022 -0.011 -0.005 0.000 0.000 -1.326 0.000 0.000 1.312 0.000 0.000 -0.026 -0.011 0.000 0.000 0.000 0.020 -0.079 0.000 -1.290 0.005 0.000 1.296 -0.012 0.000 0.000 -0.028 0.016 0.008 0.024 -0.011 -0.000 0.005 -1.249 0.000 -0.012 1.255 0.000 0.000 0.017 0.011 0.006 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.013 0.000 0.000 -0.011 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.002 0.000 0.035 -0.022 0.000 -0.028 0.017 0.000 0.000 0.006 0.002 -0.002 -0.000 -0.000 0.000 -0.016 -0.011 0.000 0.016 0.011 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.008 -0.005 0.000 0.008 0.006 0.000 0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2989017 Edisp (eV): -12.61744 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.65505 1157.65505 1157.65505 Ewald -5250.75138 -8259.00626 -7425.69392 0.00000 -0.00000 434.81354 Hartree 5960.05062 3881.77477 4293.70051 0.00000 0.00005 286.59000 E(xc) -2509.54435 -2513.86483 -2511.60068 0.00014 0.00002 1.22665 Local -8991.76488 -4101.47905 -5182.77642 0.00168 -0.00005 -692.33908 n-local -687.80673 -696.08589 -690.28656 -0.01479 0.00005 -1.09552 augment 157.09859 169.27192 157.59734 -0.00081 0.00032 -1.22477 Kinetic 10178.59867 10375.19542 10215.00644 0.06220 -0.00012 -27.34710 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.74667 -14.54283 -13.56830 0.00000 0.00000 0.33593 ------------------------------------------------------------------------------------- Total -0.21109 -1.08170 0.03348 0.00000 0.00000 0.95965 in kB -0.22674 -1.16190 0.03596 0.00000 0.00000 1.03081 external pressure = -0.45 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1491.58 direct lattice vectors reciprocal lattice vectors 19.703041402 0.000000000 -0.117146986 0.050781285 -0.062375124 0.004658688 9.851520701 8.016016076 -0.058573493 0.000000000 0.124750249 0.000000000 -0.866864121 0.000000000 9.449113772 0.000629570 0.000000000 0.105887788 length of vectors 19.703389655 12.700882044 9.488793626 0.080567353 0.124750249 0.105889659 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.397E-05 0.547E+02 0.131E+03 0.177E-10 -.553E+02 0.571E+00 0.000E+00 0.552E+00 -.621E-03 0.320E-06 0.452E-02 0.131E+03 -.397E-05 -.547E+02 -.131E+03 -.377E-11 0.553E+02 -.571E+00 0.000E+00 -.552E+00 0.621E-03 -.320E-06 -.452E-02 -.131E+03 -.502E-05 0.507E+02 0.130E+03 0.149E-10 -.513E+02 0.978E+00 0.000E+00 0.575E+00 0.108E-01 0.129E-07 -.514E-03 0.131E+03 0.502E-05 -.507E+02 -.130E+03 -.142E-10 0.513E+02 -.978E+00 0.000E+00 -.575E+00 -.108E-01 -.129E-07 0.514E-03 -.323E+02 -.767E+02 -.656E+02 0.317E+02 0.761E+02 0.663E+02 0.441E+00 0.634E+00 -.510E+00 0.212E-02 0.432E-02 -.669E-02 0.323E+02 -.767E+02 0.656E+02 -.317E+02 0.761E+02 -.663E+02 -.441E+00 0.634E+00 0.510E+00 -.212E-02 0.432E-02 0.669E-02 0.323E+02 0.767E+02 0.656E+02 -.317E+02 -.761E+02 -.663E+02 -.441E+00 -.634E+00 0.510E+00 -.212E-02 -.432E-02 0.669E-02 -.323E+02 0.767E+02 -.656E+02 0.317E+02 -.761E+02 0.663E+02 0.441E+00 -.634E+00 -.510E+00 0.212E-02 -.432E-02 -.669E-02 -.714E-12 -.406E-13 -.203E-11 0.319E-11 -.752E-11 -.381E-11 -.151E-27 0.000E+00 0.000E+00 -.174E-14 -.312E-12 -.579E-13 -.314E-13 0.160E-12 0.610E-13 0.611E-12 -.105E-12 0.159E-12 0.751E-27 0.000E+00 0.000E+00 0.666E-12 0.495E-12 0.157E-12 -.779E-13 -.330E-13 -.223E-13 -.935E-14 -.849E-12 -.677E-12 -.252E-27 0.000E+00 -.808E-27 -.252E-13 -.559E-13 -.713E-12 -.404E-12 -.353E-12 0.190E-11 -.225E-11 -.325E-11 0.563E-11 0.202E-27 0.000E+00 0.000E+00 0.248E-12 0.159E-12 0.128E-12 -.254E+01 0.326E+01 0.695E+01 0.245E+01 -.322E+01 -.765E+01 0.115E+00 -.605E-01 0.685E+00 -.720E-04 0.165E-02 0.189E-02 0.254E+01 0.326E+01 -.695E+01 -.245E+01 -.322E+01 0.765E+01 -.115E+00 -.605E-01 -.685E+00 0.720E-04 0.165E-02 -.189E-02 0.254E+01 -.326E+01 -.695E+01 -.245E+01 0.322E+01 0.765E+01 -.115E+00 0.605E-01 -.685E+00 0.720E-04 -.165E-02 -.189E-02 -.254E+01 -.326E+01 0.695E+01 0.245E+01 0.322E+01 -.765E+01 0.115E+00 0.605E-01 0.685E+00 -.720E-04 -.165E-02 0.189E-02 -.608E+02 -.368E+01 -.151E+01 0.600E+02 0.195E+01 0.272E+01 0.879E+00 0.166E+01 -.119E+01 0.300E-02 0.342E-02 -.153E-03 0.608E+02 -.368E+01 0.151E+01 -.600E+02 0.195E+01 -.272E+01 -.879E+00 0.166E+01 0.119E+01 -.300E-02 0.342E-02 0.153E-03 0.608E+02 0.368E+01 0.151E+01 -.600E+02 -.195E+01 -.272E+01 -.879E+00 -.166E+01 0.119E+01 -.300E-02 -.342E-02 0.153E-03 -.608E+02 0.368E+01 -.151E+01 0.600E+02 -.195E+01 0.272E+01 0.879E+00 -.166E+01 -.119E+01 0.300E-02 -.342E-02 -.153E-03 0.406E+02 0.538E+01 0.813E+01 -.427E+02 -.494E+01 -.760E+01 0.216E+01 -.364E+00 -.576E+00 -.525E-02 0.291E-02 -.779E-03 -.406E+02 0.538E+01 -.813E+01 0.427E+02 -.494E+01 0.760E+01 -.216E+01 -.364E+00 0.576E+00 0.525E-02 0.291E-02 0.779E-03 -.406E+02 -.538E+01 -.813E+01 0.427E+02 0.494E+01 0.760E+01 -.216E+01 0.364E+00 0.576E+00 0.525E-02 -.291E-02 0.779E-03 0.406E+02 -.538E+01 0.813E+01 -.427E+02 0.494E+01 -.760E+01 0.216E+01 0.364E+00 -.576E+00 -.525E-02 -.291E-02 -.779E-03 0.266E+02 -.440E-05 -.569E+02 -.271E+02 0.418E-11 0.572E+02 0.492E+00 0.000E+00 -.295E+00 0.912E-02 -.182E-06 0.657E-03 -.266E+02 0.440E-05 0.569E+02 0.271E+02 -.224E-11 -.572E+02 -.492E+00 0.000E+00 0.295E+00 -.912E-02 0.182E-06 -.657E-03 0.257E+02 -.510E-05 0.817E+02 -.261E+02 -.209E-11 -.822E+02 0.329E+00 0.000E+00 0.652E+00 0.808E-02 0.666E-07 -.105E-01 -.257E+02 0.510E-05 -.817E+02 0.261E+02 -.183E-11 0.822E+02 -.329E+00 0.000E+00 -.652E+00 -.808E-02 -.666E-07 0.105E-01 0.222E+02 -.819E+02 0.322E+02 -.224E+02 0.822E+02 -.327E+02 0.201E+00 -.171E+00 0.343E+00 0.119E-02 0.105E-02 0.494E-02 -.222E+02 -.819E+02 -.322E+02 0.224E+02 0.822E+02 0.327E+02 -.201E+00 -.171E+00 -.343E+00 -.119E-02 0.105E-02 -.494E-02 -.222E+02 0.819E+02 -.322E+02 0.224E+02 -.822E+02 0.327E+02 -.201E+00 0.171E+00 -.343E+00 -.119E-02 -.105E-02 -.494E-02 0.222E+02 0.819E+02 0.322E+02 -.224E+02 -.822E+02 -.327E+02 0.201E+00 0.171E+00 0.343E+00 0.119E-02 -.105E-02 0.494E-02 0.322E+02 -.208E+03 0.976E+02 -.422E+02 0.243E+03 -.117E+03 0.101E+02 -.349E+02 0.196E+02 0.403E-02 0.484E-02 -.283E-02 -.322E+02 -.208E+03 -.976E+02 0.422E+02 0.243E+03 0.117E+03 -.101E+02 -.349E+02 -.196E+02 -.403E-02 0.484E-02 0.283E-02 -.322E+02 0.208E+03 -.976E+02 0.422E+02 -.243E+03 0.117E+03 -.101E+02 0.349E+02 -.196E+02 -.403E-02 -.484E-02 0.283E-02 0.322E+02 0.208E+03 0.976E+02 -.422E+02 -.243E+03 -.117E+03 0.101E+02 0.349E+02 0.196E+02 0.403E-02 -.484E-02 -.283E-02 -.120E+01 0.222E+03 0.123E+03 -.798E+01 -.257E+03 -.145E+03 0.919E+01 0.352E+02 0.222E+02 0.317E-02 0.435E-02 0.334E-02 0.120E+01 0.222E+03 -.123E+03 0.798E+01 -.257E+03 0.145E+03 -.919E+01 0.352E+02 -.222E+02 -.317E-02 0.435E-02 -.334E-02 0.120E+01 -.222E+03 -.123E+03 0.798E+01 0.257E+03 0.145E+03 -.919E+01 -.352E+02 -.222E+02 -.317E-02 -.435E-02 -.334E-02 -.120E+01 -.222E+03 0.123E+03 -.798E+01 0.257E+03 -.145E+03 0.919E+01 -.352E+02 0.222E+02 0.317E-02 -.435E-02 0.334E-02 0.317E+02 -.805E+00 -.245E+03 -.461E+02 -.260E-01 0.287E+03 0.144E+02 0.869E+00 -.419E+02 0.289E-02 0.456E-02 -.419E-02 -.317E+02 -.805E+00 0.245E+03 0.461E+02 -.260E-01 -.287E+03 -.144E+02 0.869E+00 0.419E+02 -.289E-02 0.456E-02 0.419E-02 -.317E+02 0.805E+00 0.245E+03 0.461E+02 0.260E-01 -.287E+03 -.144E+02 -.869E+00 0.419E+02 -.289E-02 -.456E-02 0.419E-02 0.317E+02 0.805E+00 -.245E+03 -.461E+02 0.260E-01 0.287E+03 0.144E+02 -.869E+00 -.419E+02 0.289E-02 -.456E-02 -.419E-02 -.159E+02 -.202E+03 0.108E+03 0.766E+01 0.236E+03 -.126E+03 0.831E+01 -.339E+02 0.178E+02 0.214E-02 0.246E-02 0.220E-02 0.159E+02 -.202E+03 -.108E+03 -.766E+01 0.236E+03 0.126E+03 -.831E+01 -.339E+02 -.178E+02 -.215E-02 0.246E-02 -.220E-02 0.159E+02 0.202E+03 -.108E+03 -.766E+01 -.236E+03 0.126E+03 -.831E+01 0.339E+02 -.178E+02 -.214E-02 -.246E-02 -.220E-02 -.159E+02 0.202E+03 0.108E+03 0.766E+01 -.236E+03 -.126E+03 0.831E+01 0.339E+02 0.178E+02 0.215E-02 -.246E-02 0.220E-02 0.232E+02 0.198E+03 0.108E+03 -.342E+02 -.232E+03 -.126E+03 0.111E+02 0.339E+02 0.182E+02 0.539E-02 0.143E-02 -.435E-03 -.232E+02 0.198E+03 -.108E+03 0.342E+02 -.232E+03 0.126E+03 -.111E+02 0.339E+02 -.182E+02 -.539E-02 0.143E-02 0.435E-03 -.232E+02 -.198E+03 -.108E+03 0.342E+02 0.232E+03 0.126E+03 -.111E+02 -.339E+02 -.182E+02 -.539E-02 -.143E-02 0.435E-03 0.232E+02 -.198E+03 0.108E+03 -.342E+02 0.232E+03 -.126E+03 0.111E+02 -.339E+02 0.182E+02 0.539E-02 -.143E-02 -.435E-03 0.370E+02 0.169E+00 -.213E+03 -.489E+02 0.142E+01 0.251E+03 0.120E+02 -.159E+01 -.379E+02 0.505E-02 0.372E-02 0.606E-02 -.370E+02 0.169E+00 0.213E+03 0.489E+02 0.142E+01 -.251E+03 -.120E+02 -.159E+01 0.379E+02 -.505E-02 0.372E-02 -.606E-02 -.370E+02 -.169E+00 0.213E+03 0.489E+02 -.142E+01 -.251E+03 -.120E+02 0.159E+01 0.379E+02 -.505E-02 -.372E-02 -.606E-02 0.370E+02 -.169E+00 -.213E+03 -.489E+02 -.142E+01 0.251E+03 0.120E+02 0.159E+01 -.379E+02 0.505E-02 -.372E-02 0.606E-02 -.250E+03 -.483E+02 -.905E+01 0.291E+03 0.545E+02 0.126E+02 -.408E+02 -.617E+01 -.357E+01 0.154E-02 0.236E-02 -.562E-03 0.250E+03 -.483E+02 0.905E+01 -.291E+03 0.545E+02 -.126E+02 0.408E+02 -.617E+01 0.357E+01 -.154E-02 0.236E-02 0.562E-03 0.250E+03 0.483E+02 0.905E+01 -.291E+03 -.545E+02 -.126E+02 0.408E+02 0.617E+01 0.357E+01 -.154E-02 -.236E-02 0.562E-03 -.250E+03 0.483E+02 -.905E+01 0.291E+03 -.545E+02 0.126E+02 -.408E+02 0.617E+01 -.357E+01 0.154E-02 -.236E-02 -.562E-03 -.265E+03 0.181E+02 0.121E+01 0.311E+03 -.188E+02 -.509E+00 -.468E+02 0.575E+00 -.732E+00 0.642E-02 0.109E-02 0.140E-02 0.265E+03 0.181E+02 -.121E+01 -.311E+03 -.188E+02 0.509E+00 0.468E+02 0.575E+00 0.732E+00 -.642E-02 0.109E-02 -.140E-02 0.265E+03 -.181E+02 -.121E+01 -.311E+03 0.188E+02 0.509E+00 0.468E+02 -.575E+00 0.732E+00 -.642E-02 -.109E-02 -.140E-02 -.265E+03 -.181E+02 0.121E+01 0.311E+03 0.188E+02 -.509E+00 -.468E+02 -.575E+00 -.732E+00 0.642E-02 -.109E-02 0.140E-02 0.104E+01 0.243E-05 -.115E+03 -.143E+02 0.254E-11 0.812E+02 0.134E+02 0.000E+00 0.336E+02 0.505E-02 -.203E-07 0.604E-02 -.104E+01 -.243E-05 0.115E+03 0.143E+02 -.373E-11 -.812E+02 -.134E+02 0.000E+00 -.336E+02 -.505E-02 0.203E-07 -.604E-02 0.275E+01 0.386E-05 -.115E+03 -.823E+01 -.910E-11 0.825E+02 0.550E+01 0.000E+00 0.326E+02 0.218E-02 -.517E-07 -.402E-02 -.275E+01 -.386E-05 0.115E+03 0.823E+01 0.143E-11 -.825E+02 -.550E+01 0.000E+00 -.326E+02 -.218E-02 0.517E-07 0.402E-02 0.228E+02 0.559E+02 0.169E+01 -.270E+02 -.239E+02 -.125E+02 0.420E+01 -.320E+02 0.108E+02 0.299E-02 0.287E-03 -.367E-02 -.228E+02 0.559E+02 -.169E+01 0.270E+02 -.239E+02 0.125E+02 -.420E+01 -.320E+02 -.108E+02 -.299E-02 0.287E-03 0.367E-02 -.228E+02 -.559E+02 -.169E+01 0.270E+02 0.239E+02 0.125E+02 -.420E+01 0.320E+02 -.108E+02 -.299E-02 -.287E-03 0.367E-02 0.228E+02 -.559E+02 0.169E+01 -.270E+02 0.239E+02 -.125E+02 0.420E+01 0.320E+02 0.108E+02 0.299E-02 -.287E-03 -.367E-02 0.172E+02 -.103E+03 0.159E+03 -.517E+02 0.964E+02 -.178E+03 0.345E+02 0.676E+01 0.197E+02 0.139E-02 0.444E-02 0.547E-02 -.172E+02 -.103E+03 -.159E+03 0.517E+02 0.964E+02 0.178E+03 -.345E+02 0.676E+01 -.197E+02 -.139E-02 0.444E-02 -.547E-02 -.172E+02 0.103E+03 -.159E+03 0.517E+02 -.964E+02 0.178E+03 -.345E+02 -.676E+01 -.197E+02 -.139E-02 -.444E-02 -.547E-02 0.172E+02 0.103E+03 0.159E+03 -.517E+02 -.964E+02 -.178E+03 0.345E+02 -.676E+01 0.197E+02 0.139E-02 -.444E-02 0.547E-02 0.244E+02 0.139E+03 0.425E+02 -.608E+02 -.132E+03 -.331E+02 0.364E+02 -.744E+01 -.941E+01 0.307E-02 0.200E-02 -.446E-02 -.244E+02 0.139E+03 -.425E+02 0.608E+02 -.132E+03 0.331E+02 -.364E+02 -.744E+01 0.941E+01 -.307E-02 0.200E-02 0.446E-02 -.244E+02 -.139E+03 -.425E+02 0.608E+02 0.132E+03 0.331E+02 -.364E+02 0.744E+01 0.941E+01 -.307E-02 -.200E-02 0.446E-02 0.244E+02 -.139E+03 0.425E+02 -.608E+02 0.132E+03 -.331E+02 0.364E+02 0.744E+01 -.941E+01 0.307E-02 -.200E-02 -.446E-02 -.170E+02 0.363E+02 -.281E+02 0.378E+02 -.142E+02 0.404E+02 -.208E+02 -.222E+02 -.123E+02 0.439E-02 0.958E-03 0.505E-02 0.170E+02 0.363E+02 0.281E+02 -.378E+02 -.142E+02 -.404E+02 0.208E+02 -.222E+02 0.123E+02 -.439E-02 0.958E-03 -.505E-02 0.170E+02 -.363E+02 0.281E+02 -.378E+02 0.142E+02 -.404E+02 0.208E+02 0.222E+02 0.123E+02 -.439E-02 -.958E-03 -.505E-02 -.170E+02 -.363E+02 -.281E+02 0.378E+02 0.142E+02 0.404E+02 -.208E+02 0.222E+02 -.123E+02 0.439E-02 -.958E-03 0.505E-02 0.284E+02 -.120E-05 -.535E+02 -.567E+02 0.125E-11 0.310E+02 0.283E+02 0.000E+00 0.225E+02 0.651E-03 -.168E-06 -.326E-02 -.284E+02 0.120E-05 0.535E+02 0.567E+02 0.144E-11 -.310E+02 -.283E+02 0.000E+00 -.225E+02 -.651E-03 0.168E-06 0.326E-02 -.704E+02 0.135E-05 -.383E+02 0.781E+02 0.350E-12 0.400E+02 -.780E+01 0.000E+00 -.166E+01 0.150E-02 0.757E-08 0.113E-02 0.704E+02 -.135E-05 0.383E+02 -.781E+02 -.813E-12 -.400E+02 0.780E+01 0.000E+00 0.166E+01 -.150E-02 -.757E-08 -.113E-02 0.348E+02 0.377E-07 -.891E+02 -.390E+02 0.499E-12 0.964E+02 0.426E+01 0.339E-20 -.729E+01 0.183E-03 -.442E-08 0.146E-02 -.348E+02 -.377E-07 0.891E+02 0.390E+02 -.547E-12 -.964E+02 -.426E+01 -.339E-20 0.729E+01 -.183E-03 0.443E-08 -.146E-02 -.533E+02 0.566E-05 -.382E+02 0.601E+02 -.580E-12 0.407E+02 -.683E+01 0.000E+00 -.255E+01 0.471E-03 -.586E-08 -.637E-03 0.533E+02 -.566E-05 0.382E+02 -.601E+02 0.410E-12 -.407E+02 0.683E+01 0.000E+00 0.255E+01 -.471E-03 0.586E-08 0.637E-03 0.458E+02 0.511E-06 -.917E+02 -.508E+02 -.198E-11 0.985E+02 0.496E+01 0.000E+00 -.681E+01 0.326E-03 -.113E-07 -.843E-03 -.458E+02 -.511E-06 0.917E+02 0.508E+02 0.117E-11 -.985E+02 -.496E+01 0.000E+00 0.681E+01 -.326E-03 0.113E-07 0.843E-03 -.366E+02 0.274E+02 -.480E+02 0.410E+02 -.293E+02 0.532E+02 -.444E+01 0.190E+01 -.510E+01 0.331E-03 -.389E-04 -.852E-03 0.366E+02 0.274E+02 0.480E+02 -.410E+02 -.293E+02 -.532E+02 0.444E+01 0.190E+01 0.510E+01 -.331E-03 -.389E-04 0.852E-03 0.366E+02 -.274E+02 0.480E+02 -.410E+02 0.293E+02 -.532E+02 0.444E+01 -.190E+01 0.510E+01 -.331E-03 0.389E-04 0.852E-03 -.366E+02 -.274E+02 -.480E+02 0.410E+02 0.293E+02 0.532E+02 -.444E+01 -.190E+01 -.510E+01 0.331E-03 0.389E-04 -.852E-03 0.419E+02 0.661E+02 0.178E+02 -.463E+02 -.722E+02 -.194E+02 0.437E+01 0.612E+01 0.160E+01 0.945E-03 0.189E-03 -.598E-03 -.419E+02 0.661E+02 -.178E+02 0.463E+02 -.722E+02 0.194E+02 -.437E+01 0.612E+01 -.160E+01 -.945E-03 0.189E-03 0.598E-03 -.419E+02 -.661E+02 -.178E+02 0.463E+02 0.722E+02 0.194E+02 -.437E+01 -.612E+01 -.160E+01 -.945E-03 -.189E-03 0.598E-03 0.419E+02 -.661E+02 0.178E+02 -.463E+02 0.722E+02 -.194E+02 0.437E+01 -.612E+01 0.160E+01 0.945E-03 -.189E-03 -.598E-03 -.629E+02 -.184E+02 0.446E+02 0.699E+02 0.182E+02 -.479E+02 -.700E+01 0.264E+00 0.330E+01 0.540E-03 0.728E-03 0.694E-03 0.629E+02 -.184E+02 -.446E+02 -.699E+02 0.182E+02 0.479E+02 0.700E+01 0.264E+00 -.330E+01 -.540E-03 0.728E-03 -.694E-03 0.629E+02 0.184E+02 -.446E+02 -.699E+02 -.182E+02 0.479E+02 0.700E+01 -.264E+00 -.330E+01 -.540E-03 -.728E-03 -.694E-03 -.629E+02 0.184E+02 0.446E+02 0.699E+02 -.182E+02 -.479E+02 -.700E+01 -.264E+00 0.330E+01 0.540E-03 -.728E-03 0.694E-03 -.171E+02 -.445E+02 -.236E+02 0.181E+02 0.480E+02 0.304E+02 -.106E+01 -.350E+01 -.692E+01 0.193E-03 0.558E-03 0.987E-03 0.171E+02 -.445E+02 0.236E+02 -.181E+02 0.480E+02 -.304E+02 0.106E+01 -.350E+01 0.692E+01 -.193E-03 0.558E-03 -.987E-03 0.171E+02 0.445E+02 0.236E+02 -.181E+02 -.480E+02 -.304E+02 0.106E+01 0.350E+01 0.692E+01 -.193E-03 -.558E-03 -.987E-03 -.171E+02 0.445E+02 -.236E+02 0.181E+02 -.480E+02 0.304E+02 -.106E+01 0.350E+01 -.692E+01 0.193E-03 -.558E-03 0.987E-03 -.382E+02 0.159E+02 0.604E+02 0.419E+02 -.137E+02 -.673E+02 -.368E+01 -.228E+01 0.692E+01 0.681E-03 0.500E-03 -.360E-03 0.382E+02 0.159E+02 -.604E+02 -.419E+02 -.137E+02 0.673E+02 0.368E+01 -.228E+01 -.692E+01 -.681E-03 0.500E-03 0.360E-03 0.382E+02 -.159E+02 -.604E+02 -.419E+02 0.137E+02 0.673E+02 0.368E+01 0.228E+01 -.692E+01 -.681E-03 -.500E-03 0.360E-03 -.382E+02 -.159E+02 0.604E+02 0.419E+02 0.137E+02 -.673E+02 -.368E+01 0.228E+01 0.692E+01 0.681E-03 -.500E-03 -.360E-03 -.447E+02 0.633E+02 -.180E+02 0.493E+02 -.687E+02 0.218E+02 -.464E+01 0.540E+01 -.393E+01 0.781E-03 0.344E-03 -.123E-02 0.447E+02 0.633E+02 0.180E+02 -.493E+02 -.687E+02 -.218E+02 0.464E+01 0.540E+01 0.393E+01 -.781E-03 0.344E-03 0.123E-02 0.447E+02 -.633E+02 0.180E+02 -.493E+02 0.687E+02 -.218E+02 0.464E+01 -.540E+01 0.393E+01 -.781E-03 -.344E-03 0.123E-02 -.447E+02 -.633E+02 -.180E+02 0.493E+02 0.687E+02 0.218E+02 -.464E+01 -.540E+01 -.393E+01 0.781E-03 -.344E-03 -.123E-02 -.128E+01 0.806E+02 -.488E+01 0.184E+01 -.883E+02 0.452E+01 -.617E+00 0.767E+01 0.342E+00 0.905E-03 0.369E-04 0.755E-03 0.128E+01 0.806E+02 0.488E+01 -.184E+01 -.883E+02 -.452E+01 0.617E+00 0.767E+01 -.342E+00 -.905E-03 0.370E-04 -.755E-03 0.128E+01 -.806E+02 0.488E+01 -.184E+01 0.883E+02 -.452E+01 0.617E+00 -.767E+01 -.342E+00 -.905E-03 -.369E-04 -.755E-03 -.128E+01 -.806E+02 -.488E+01 0.184E+01 0.883E+02 0.452E+01 -.617E+00 -.767E+01 0.342E+00 0.905E-03 -.370E-04 0.755E-03 0.436E+02 -.105E+02 0.221E+02 -.501E+02 0.121E+02 -.260E+02 0.651E+01 -.171E+01 0.394E+01 0.108E-02 0.374E-03 0.119E-02 -.436E+02 -.105E+02 -.221E+02 0.501E+02 0.121E+02 0.260E+02 -.651E+01 -.171E+01 -.394E+01 -.108E-02 0.374E-03 -.119E-02 -.436E+02 0.105E+02 -.221E+02 0.501E+02 -.121E+02 0.260E+02 -.651E+01 0.171E+01 -.394E+01 -.108E-02 -.374E-03 -.119E-02 0.436E+02 0.105E+02 0.221E+02 -.501E+02 -.121E+02 -.260E+02 0.651E+01 0.171E+01 0.394E+01 0.108E-02 -.374E-03 0.119E-02 -.590E+02 -.352E-05 0.177E+02 0.659E+02 -.224E-12 -.204E+02 -.690E+01 0.000E+00 0.264E+01 0.703E-05 -.234E-07 -.709E-03 0.590E+02 0.352E-05 -.177E+02 -.659E+02 0.872E-12 0.204E+02 0.690E+01 0.000E+00 -.264E+01 -.703E-05 0.234E-07 0.709E-03 0.123E+02 -.632E-07 -.802E+02 -.127E+02 0.113E-12 0.883E+02 0.355E+00 -.212E-21 -.810E+01 0.147E-03 0.355E-08 -.699E-03 -.123E+02 0.632E-07 0.802E+02 0.127E+02 0.882E-12 -.883E+02 -.355E+00 0.212E-21 0.810E+01 -.147E-03 -.355E-08 0.699E-03 ----------------------------------------------------------------------------------------------- -.158E-09 -.725E-10 0.106E-09 0.195E-13 0.787E-13 0.000E+00 -.888E-15 0.142E-13 0.000E+00 0.565E-11 0.503E-11 0.170E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34038 0.00000 3.84857 0.027261 -0.000000 0.002334 5.49579 0.00000 5.48339 -0.027261 -0.000000 -0.002334 2.97673 0.00000 8.89270 -0.024972 -0.000000 0.026398 15.85945 0.00000 0.43926 0.024972 -0.000000 -0.026398 22.82285 4.93833 7.81571 -0.009998 -0.002979 0.000997 15.71637 4.93833 1.39911 0.009998 -0.002979 -0.000997 5.86485 3.07769 1.45768 0.009998 0.002979 -0.000997 12.97133 3.07769 7.87429 -0.009998 0.002979 0.000997 9.41809 0.00000 4.66598 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.49233 4.00801 4.69527 0.000000 -0.000000 -0.000000 14.34385 4.00801 4.63670 0.000000 -0.000000 -0.000000 19.51486 4.00781 2.17371 0.018571 -0.041726 0.014745 19.02436 4.00781 7.04111 -0.018571 -0.041726 -0.014745 9.17284 4.00821 7.09969 -0.018571 0.041726 -0.014745 9.66334 4.00821 2.23228 0.018571 0.041726 0.014745 21.14912 5.30176 4.76897 -0.021556 -0.078335 0.037119 17.39010 5.30176 4.44585 0.021556 -0.078335 -0.037119 7.53858 2.71426 4.50442 0.021556 0.078335 -0.037119 11.29760 2.71426 4.82755 -0.021556 0.078335 0.037119 16.89913 2.72822 9.21381 0.111454 0.072795 -0.036940 21.64009 2.72822 0.00101 -0.111454 0.072795 0.036940 11.78857 5.28779 0.05958 -0.111454 -0.072795 0.036940 7.04761 5.28779 9.27238 0.111454 -0.072795 -0.036940 3.77541 0.00000 2.67953 0.009283 -0.000000 -0.013089 15.06076 0.00000 6.65244 -0.009283 -0.000000 0.013089 2.20194 0.00000 5.90379 -0.030271 -0.000000 -0.010602 16.63424 0.00000 3.42818 0.030271 -0.000000 0.010602 23.19418 6.24325 1.11768 -0.019066 -0.004787 -0.023805 15.34504 6.24325 8.09714 0.019066 -0.004787 0.023805 5.49352 1.77277 8.15572 0.019066 0.004787 0.023805 13.34266 1.77277 1.17625 -0.019066 0.004787 -0.023805 20.29411 3.84244 8.58582 0.060148 -0.047666 0.051041 18.24511 3.84244 0.62900 -0.060148 -0.047666 -0.051041 8.39359 4.17358 0.68757 -0.060148 0.047666 -0.051041 10.44259 4.17358 8.64439 0.060148 0.047666 0.051041 20.72026 4.16978 3.90866 -0.009278 -0.008115 -0.038248 17.81896 4.16978 5.30616 0.009278 -0.008115 0.038248 7.96744 3.84624 5.36474 0.009278 0.008115 0.038248 10.86874 3.84624 3.96723 -0.009278 0.008115 -0.038248 20.57768 5.14585 6.11771 -0.016924 0.058081 0.008579 17.96154 5.14585 3.09711 0.016924 0.058081 -0.008579 8.11002 2.87017 3.15568 0.016924 -0.058081 -0.008579 10.72616 2.87017 6.17629 -0.016924 -0.058081 0.008579 20.70766 6.59634 4.14699 0.014048 0.010402 0.017017 17.83155 6.59634 5.06783 -0.014048 0.010402 -0.017017 7.98003 1.41968 5.12640 -0.014048 -0.010402 -0.017017 10.85614 1.41968 4.20556 0.014048 -0.010402 0.017017 20.26445 1.43001 8.90817 0.050263 0.037752 0.022697 18.27476 1.43001 0.30665 -0.050263 0.037752 -0.022697 8.42324 6.58600 0.36523 -0.050263 -0.037752 -0.022697 10.41293 6.58600 8.96674 0.050263 -0.037752 0.022697 21.11301 2.95095 1.38765 0.048465 -0.000006 -0.010975 17.42621 2.95095 7.82717 -0.048465 -0.000006 0.010975 7.57469 5.06507 7.88575 -0.048465 0.000006 0.010975 11.26149 5.06507 1.44622 0.048465 0.000006 -0.010975 22.63445 5.36236 4.85934 0.020172 0.031113 -0.027150 15.90477 5.36236 4.35548 -0.020172 0.031113 0.027150 6.05325 2.65366 4.41406 -0.020172 -0.031113 0.027150 12.78293 2.65366 4.91791 0.020172 -0.031113 -0.027150 3.40988 2.70311 0.13412 -0.039325 -0.038499 -0.002385 15.42630 2.70311 9.19785 0.039325 -0.038499 0.002385 25.27782 5.31291 9.13928 0.039325 0.038499 0.002385 13.26140 5.31291 0.07554 -0.039325 0.038499 -0.002385 0.62614 0.00000 1.99132 0.070516 -0.000000 0.040763 18.21004 0.00000 7.34064 -0.070516 -0.000000 -0.040763 9.96229 0.00000 6.62417 0.030281 -0.000000 0.022582 8.87389 0.00000 2.70779 -0.030281 -0.000000 -0.022582 3.62281 2.74815 6.09367 -0.024947 0.002964 -0.029240 15.21337 2.74815 3.23830 0.024947 0.002964 0.029240 25.06489 5.26786 3.17972 0.024947 -0.002964 0.029240 13.47433 5.26786 6.03510 -0.024947 -0.002964 -0.029240 20.22351 5.84424 1.52568 0.015257 -0.051502 0.029253 18.31570 5.84424 7.68914 -0.015257 -0.051502 -0.029253 8.46418 2.17178 7.74771 -0.015257 0.051502 -0.029253 10.37199 2.17178 1.58425 0.015257 0.051502 0.029253 19.76703 2.34184 6.02615 0.055128 0.021176 0.029263 18.77218 2.34184 3.18867 -0.055128 0.021176 -0.029263 8.92066 5.67418 3.24724 -0.055128 -0.021176 -0.029263 9.91551 5.67418 6.08472 0.055128 -0.021176 0.029263 3.58198 3.01004 3.17668 -0.011669 0.003465 -0.010009 15.25419 3.01004 6.15529 0.011669 0.003465 0.010009 25.10571 5.00598 6.09671 0.011669 -0.003465 0.010009 13.43350 5.00598 3.11811 -0.011669 -0.003465 -0.010009 12.29233 0.00000 7.78313 -0.002849 -0.000000 0.045513 6.54385 0.00000 1.54884 0.002849 -0.000000 -0.045513 1.58515 0.00000 2.21436 -0.077384 -0.000000 0.001141 17.25103 0.00000 7.11761 0.077384 -0.000000 -0.001141 0.14819 0.00000 2.83744 -0.013536 -0.000000 -0.048874 18.68798 0.00000 6.49453 0.013536 -0.000000 0.048874 10.89428 0.00000 6.98884 -0.022186 -0.000000 -0.040088 7.94190 0.00000 2.34312 0.022186 -0.000000 0.040088 9.39414 0.00000 7.41331 -0.013177 -0.000000 -0.023286 9.44204 0.00000 1.91865 0.013177 -0.000000 0.023286 4.25401 2.45311 6.81983 -0.005483 -0.014250 0.027096 14.58217 2.45311 2.51213 0.005483 -0.014250 -0.027096 24.43369 5.56291 2.45356 0.005483 0.014250 -0.027096 14.10553 5.56291 6.76126 -0.005483 0.014250 0.027096 3.07219 1.94850 5.89646 0.010524 0.011909 -0.005312 15.76399 1.94850 3.43551 -0.010524 0.011909 0.005312 25.61551 6.06751 3.37694 -0.010524 -0.011909 0.005312 12.92371 6.06751 5.83788 0.010524 -0.011909 -0.005312 21.12973 5.81381 1.12610 -0.026883 -0.002946 -0.020870 17.40949 5.81381 8.08872 0.026883 -0.002946 0.020870 7.55797 2.20221 8.14730 0.026883 0.002946 0.020870 11.27821 2.20221 1.18467 -0.026883 0.002946 -0.020870 20.37947 6.28278 2.39838 -0.005073 0.008641 -0.035011 18.15975 6.28278 6.81644 0.005073 0.008641 0.035011 8.30823 1.73323 6.87501 0.005073 -0.008641 0.035011 10.52795 1.73323 2.45695 -0.005073 -0.008641 -0.035011 20.23130 2.60557 5.20173 -0.000743 -0.040984 0.034828 18.30792 2.60557 4.01309 0.000743 -0.040984 -0.034828 8.45640 5.41044 4.07166 0.000743 0.040984 -0.034828 10.37978 5.41044 5.26030 -0.000743 0.040984 0.034828 20.34643 1.69555 6.48561 -0.037951 0.049712 -0.088796 18.19279 1.69555 2.72921 0.037951 0.049712 0.088796 8.34127 6.32046 2.78778 0.037951 -0.049712 0.088796 10.49491 6.32046 6.54418 -0.037951 -0.049712 -0.088796 3.65326 2.02417 3.12662 -0.017680 -0.011379 -0.005853 15.18292 2.02417 6.20535 0.017680 -0.011379 0.005853 25.03444 5.99184 6.14677 0.017680 0.011379 0.005853 13.50478 5.99184 3.06805 -0.017680 0.011379 -0.005853 22.45591 3.21491 2.55649 0.003300 -0.027003 0.008543 16.08331 3.21491 6.65833 -0.003300 -0.027003 -0.008543 6.23179 4.80111 6.71690 -0.003300 0.027003 -0.008543 12.60439 4.80111 2.61506 0.003300 0.027003 0.008543 13.23274 0.00000 7.45794 0.003252 -0.000000 0.043042 5.60344 0.00000 1.87403 -0.003252 -0.000000 -0.043042 12.28043 0.00000 8.76475 0.003356 -0.000000 -0.008516 6.55575 0.00000 0.56721 -0.003356 -0.000000 0.008516 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2733224702 eV energy without entropy= -689.2733224702 energy(sigma->0) = -689.27332247 d Force = 0.7114267E-02[ 0.882E-03, 0.133E-01] d Energy = 0.7320345E-02-0.206E-03 d Force =-0.1585431E+02[-0.158E+02,-0.159E+02] d Ewald =-0.1664104E+02 0.787E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1237833E-02 (-0.1563306E+00) number of electron 559.9999998 magnetization augmentation part 35.1157631 magnetization free energy = -0.676657124252E+03 energy without entropy= -0.676657124252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3105990E-02 (-0.3425502E-02) number of electron 559.9999998 magnetization augmentation part 35.1166310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9130 0.9130 free energy = -0.676660230242E+03 energy without entropy= -0.676660230242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1263481E-03 (-0.6643961E-04) number of electron 559.9999998 magnetization augmentation part 35.1177138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5543 1.0183 2.0902 free energy = -0.676660103894E+03 energy without entropy= -0.676660103894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7886847E-06 (-0.5628819E-04) number of electron 559.9999998 magnetization augmentation part 35.1183834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 2.3187 0.9211 0.9211 free energy = -0.676660103105E+03 energy without entropy= -0.676660103105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.7681883E-06 (-0.9465459E-05) number of electron 559.9999998 magnetization augmentation part 35.1183834 magnetization free energy = -0.676660103873E+03 energy without entropy= -0.676660103873E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3428 2 -35.3428 3 -34.8621 4 -34.8621 5 -34.8099 6 -34.8099 7 -34.8099 8 -34.8099 9 -38.9880 10 -38.8181 11 -38.8751 12 -38.8751 13 -38.8531 14 -38.8531 15 -38.8531 16 -38.8531 17 -95.1067 18 -95.1067 19 -95.1067 20 -95.1067 21 -94.6264 22 -94.6264 23 -94.6264 24 -94.6264 25 -93.7896 26 -93.7896 27 -93.3687 28 -93.3687 29 -93.1363 30 -93.1363 31 -93.1363 32 -93.1363 33 -74.2251 34 -74.2251 35 -74.2251 36 -74.2251 37 -74.6492 38 -74.6492 39 -74.6492 40 -74.6492 41 -74.5547 42 -74.5547 43 -74.5547 44 -74.5547 45 -74.8084 46 -74.8084 47 -74.8084 48 -74.8084 49 -74.2724 50 -74.2724 51 -74.2724 52 -74.2724 53 -74.3084 54 -74.3084 55 -74.3084 56 -74.3084 57 -74.6843 58 -74.6843 59 -74.6843 60 -74.6843 61 -73.9830 62 -73.9830 63 -73.9830 64 -73.9830 65 -74.9621 66 -74.9621 67 -74.7493 68 -74.7493 69 -75.0095 70 -75.0095 71 -75.0095 72 -75.0095 73 -74.6579 74 -74.6579 75 -74.6579 76 -74.6579 77 -75.1892 78 -75.1891 79 -75.1892 80 -75.1891 81 -74.9463 82 -74.9463 83 -74.9463 84 -74.9463 85 -75.0436 86 -75.0436 87 -38.4796 88 -38.4796 89 -38.9089 90 -38.9089 91 -37.8954 92 -37.8954 93 -38.7990 94 -38.7990 95 -38.1221 96 -38.1220 97 -38.1221 98 -38.1220 99 -38.5204 100 -38.5205 101 -38.5204 102 -38.5205 103 -38.0179 104 -38.0179 105 -38.0179 106 -38.0179 107 -38.2982 108 -38.2982 109 -38.2982 110 -38.2982 111 -38.7735 112 -38.7735 113 -38.7735 114 -38.7735 115 -38.7473 116 -38.7473 117 -38.7473 118 -38.7473 119 -38.4486 120 -38.4486 121 -38.4486 122 -38.4486 123 -38.2016 124 -38.2016 125 -38.2016 126 -38.2016 127 -38.4835 128 -38.4835 129 -38.7260 130 -38.7260 E-fermi : -0.0632 XC(G=0): -8.6505 alpha+bet : -7.8992 Fermi energy: -0.0631574538 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0659 2.00000 2 -28.0659 2.00000 3 -27.6081 2.00000 4 -27.6079 2.00000 5 -27.5497 2.00000 6 -27.5496 2.00000 7 -27.5428 2.00000 8 -27.5428 2.00000 9 -23.5647 2.00000 10 -23.5549 2.00000 11 -23.4920 2.00000 12 -23.4886 2.00000 13 -23.0586 2.00000 14 -23.0532 2.00000 15 -23.0018 2.00000 16 -22.9970 2.00000 17 -19.9689 2.00000 18 -19.9505 2.00000 19 -19.8507 2.00000 20 -19.8426 2.00000 21 -19.8178 2.00000 22 -19.7979 2.00000 23 -19.7771 2.00000 24 -19.7717 2.00000 25 -19.6461 2.00000 26 -19.6391 2.00000 27 -19.6367 2.00000 28 -19.6276 2.00000 29 -19.6231 2.00000 30 -19.6050 2.00000 31 -19.5778 2.00000 32 -19.5735 2.00000 33 -19.5513 2.00000 34 -19.5401 2.00000 35 -19.5264 2.00000 36 -19.4984 2.00000 37 -19.3716 2.00000 38 -19.3547 2.00000 39 -19.3125 2.00000 40 -19.3104 2.00000 41 -19.2865 2.00000 42 -19.2852 2.00000 43 -19.2462 2.00000 44 -19.2371 2.00000 45 -19.2290 2.00000 46 -19.2168 2.00000 47 -19.1899 2.00000 48 -19.1778 2.00000 49 -19.1328 2.00000 50 -19.1290 2.00000 51 -18.9127 2.00000 52 -18.8698 2.00000 53 -18.8532 2.00000 54 -18.8363 2.00000 55 -18.8266 2.00000 56 -18.8107 2.00000 57 -18.7867 2.00000 58 -18.7860 2.00000 59 -18.7611 2.00000 60 -18.7488 2.00000 61 -18.7101 2.00000 62 -18.6935 2.00000 63 -13.4646 2.00000 64 -13.4632 2.00000 65 -12.9772 2.00000 66 -12.9770 2.00000 67 -12.9124 2.00000 68 -12.9108 2.00000 69 -12.7741 2.00000 70 -12.7717 2.00000 71 -11.5819 2.00000 72 -11.5817 2.00000 73 -11.5697 2.00000 74 -11.5674 2.00000 75 -11.5346 2.00000 76 -11.5344 2.00000 77 -11.1614 2.00000 78 -11.1522 2.00000 79 -11.1464 2.00000 80 -11.1374 2.00000 81 -11.1252 2.00000 82 -11.1216 2.00000 83 -11.1148 2.00000 84 -11.1070 2.00000 85 -11.0941 2.00000 86 -11.0904 2.00000 87 -11.0717 2.00000 88 -11.0670 2.00000 89 -11.0452 2.00000 90 -11.0425 2.00000 91 -11.0415 2.00000 92 -11.0393 2.00000 93 -11.0309 2.00000 94 -11.0290 2.00000 95 -9.5787 2.00000 96 -9.3935 2.00000 97 -9.3489 2.00000 98 -9.1739 2.00000 99 -8.9954 2.00000 100 -8.7576 2.00000 101 -8.7547 2.00000 102 -8.6265 2.00000 103 -8.0940 2.00000 104 -7.9944 2.00000 105 -7.7833 2.00000 106 -7.7663 2.00000 107 -7.7394 2.00000 108 -7.7259 2.00000 109 -7.6807 2.00000 110 -7.6337 2.00000 111 -7.5337 2.00000 112 -7.5311 2.00000 113 -7.5120 2.00000 114 -7.4959 2.00000 115 -7.4711 2.00000 116 -7.4403 2.00000 117 -7.4012 2.00000 118 -7.3974 2.00000 119 -7.3915 2.00000 120 -7.2965 2.00000 121 -7.2682 2.00000 122 -7.2322 2.00000 123 -7.1485 2.00000 124 -7.1119 2.00000 125 -7.0544 2.00000 126 -6.9979 2.00000 127 -6.9721 2.00000 128 -6.8367 2.00000 129 -6.8364 2.00000 130 -6.7386 2.00000 131 -6.6874 2.00000 132 -6.6852 2.00000 133 -6.6665 2.00000 134 -6.6162 2.00000 135 -6.5694 2.00000 136 -6.5588 2.00000 137 -6.4218 2.00000 138 -6.3628 2.00000 139 -6.2740 2.00000 140 -6.2575 2.00000 141 -6.2350 2.00000 142 -6.1298 2.00000 143 -6.1126 2.00000 144 -6.1038 2.00000 145 -5.9107 2.00000 146 -5.9014 2.00000 147 -5.7290 2.00000 148 -5.6850 2.00000 149 -5.4179 2.00000 150 -5.3763 2.00000 151 -5.2258 2.00000 152 -5.2018 2.00000 153 -5.0001 2.00000 154 -4.9160 2.00000 155 -4.9098 2.00000 156 -4.7706 2.00000 157 -4.7465 2.00000 158 -4.7299 2.00000 159 -4.6611 2.00000 160 -4.5987 2.00000 161 -4.5592 2.00000 162 -4.5268 2.00000 163 -4.4884 2.00000 164 -4.4719 2.00000 165 -4.3486 2.00000 166 -4.3339 2.00000 167 -4.1627 2.00000 168 -4.1472 2.00000 169 -3.8962 2.00000 170 -3.7947 2.00000 171 -3.7810 2.00000 172 -3.7670 2.00000 173 -3.7035 2.00000 174 -3.6702 2.00000 175 -3.6013 2.00000 176 -3.5397 2.00000 177 -3.4948 2.00000 178 -3.4681 2.00000 179 -3.4558 2.00000 180 -3.3968 2.00000 181 -3.3282 2.00000 182 -3.2741 2.00000 183 -3.2546 2.00000 184 -3.2521 2.00000 185 -3.2348 2.00000 186 -3.2234 2.00000 187 -3.1731 2.00000 188 -3.1726 2.00000 189 -3.1077 2.00000 190 -3.1059 2.00000 191 -3.0993 2.00000 192 -3.0111 2.00000 193 -2.9684 2.00000 194 -2.9639 2.00000 195 -2.8947 2.00000 196 -2.8570 2.00000 197 -2.8379 2.00000 198 -2.8238 2.00000 199 -2.7861 2.00000 200 -2.7457 2.00000 201 -2.7450 2.00000 202 -2.7261 2.00000 203 -2.5621 2.00000 204 -2.5251 2.00000 205 -2.5231 2.00000 206 -2.4885 2.00000 207 -2.4872 2.00000 208 -2.4796 2.00000 209 -2.3808 2.00000 210 -2.3508 2.00000 211 -2.3274 2.00000 212 -2.3092 2.00000 213 -2.2750 2.00000 214 -2.2728 2.00000 215 -2.2378 2.00000 216 -2.2232 2.00000 217 -2.1652 2.00000 218 -2.1313 2.00000 219 -2.0299 2.00000 220 -1.9757 2.00000 221 -1.9666 2.00000 222 -1.9496 2.00000 223 -1.8734 2.00000 224 -1.8029 2.00000 225 -1.7892 2.00000 226 -1.7848 2.00000 227 -1.7472 2.00000 228 -1.7068 2.00000 229 -1.6252 2.00000 230 -1.6214 2.00000 231 -1.5859 2.00000 232 -1.5601 2.00000 233 -1.5389 2.00000 234 -1.5355 2.00000 235 -1.4228 2.00000 236 -1.3987 2.00000 237 -1.3852 2.00000 238 -1.3225 2.00000 239 -1.3111 2.00000 240 -1.2974 2.00000 241 -1.2948 2.00000 242 -1.2828 2.00000 243 -1.2637 2.00000 244 -1.2466 2.00000 245 -1.2364 2.00000 246 -1.1938 2.00000 247 -1.1829 2.00000 248 -1.1667 2.00000 249 -1.1298 2.00000 250 -1.1221 2.00000 251 -1.1064 2.00000 252 -1.0583 2.00000 253 -1.0329 2.00000 254 -1.0317 2.00000 255 -1.0076 2.00000 256 -0.9741 2.00000 257 -0.9667 2.00000 258 -0.9289 2.00000 259 -0.9042 2.00000 260 -0.8934 2.00000 261 -0.8928 2.00000 262 -0.8897 2.00000 263 -0.8583 2.00000 264 -0.8542 2.00000 265 -0.8427 2.00000 266 -0.8193 2.00000 267 -0.7897 2.00000 268 -0.7460 2.00000 269 -0.6920 2.00000 270 -0.6828 2.00000 271 -0.6607 2.00000 272 -0.6457 2.00000 273 -0.6293 2.00000 274 -0.6249 2.00000 275 -0.5673 2.00000 276 -0.5502 2.00000 277 -0.4964 2.00000 278 -0.4884 2.00000 279 -0.3821 2.00000 280 -0.3527 2.00000 281 4.6569 0.00000 282 5.7991 0.00000 283 5.9563 0.00000 284 6.3358 0.00000 285 6.3881 0.00000 286 6.5710 0.00000 287 6.5816 0.00000 288 6.6941 0.00000 289 6.8562 0.00000 290 6.9153 0.00000 291 7.1472 0.00000 292 7.1510 0.00000 293 7.1616 0.00000 294 7.2248 0.00000 295 7.3017 0.00000 296 7.3357 0.00000 297 7.3508 0.00000 298 7.3677 0.00000 299 7.6792 0.00000 300 7.7115 0.00000 301 7.7214 0.00000 302 7.7341 0.00000 303 7.7458 0.00000 304 7.7494 0.00000 305 7.7854 0.00000 306 7.8450 0.00000 307 7.8851 0.00000 308 7.8873 0.00000 309 7.9223 0.00000 310 7.9362 0.00000 311 7.9700 0.00000 312 7.9760 0.00000 313 8.0054 0.00000 314 8.0413 0.00000 315 8.0985 0.00000 316 8.1081 0.00000 317 8.1222 0.00000 318 8.1484 0.00000 319 8.1905 0.00000 320 8.2085 0.00000 321 8.2585 0.00000 322 8.2682 0.00000 323 8.3165 0.00000 324 8.4021 0.00000 325 8.4209 0.00000 326 8.4229 0.00000 327 8.4318 0.00000 328 8.4386 0.00000 329 8.5405 0.00000 330 8.5486 0.00000 331 8.6348 0.00000 332 8.6405 0.00000 333 8.6690 0.00000 334 8.6822 0.00000 335 8.7345 0.00000 336 8.7756 0.00000 337 8.8204 0.00000 338 8.8383 0.00000 339 8.9102 0.00000 340 8.9374 0.00000 341 8.9406 0.00000 342 8.9457 0.00000 343 8.9914 0.00000 344 9.0042 0.00000 345 9.0411 0.00000 346 9.1034 0.00000 347 9.1297 0.00000 348 9.1419 0.00000 349 9.1764 0.00000 350 9.1914 0.00000 351 9.2142 0.00000 352 9.2815 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0659 2.00000 2 -28.0659 2.00000 3 -27.6080 2.00000 4 -27.6080 2.00000 5 -27.5497 2.00000 6 -27.5497 2.00000 7 -27.5428 2.00000 8 -27.5428 2.00000 9 -23.5639 2.00000 10 -23.5557 2.00000 11 -23.4928 2.00000 12 -23.4878 2.00000 13 -23.0591 2.00000 14 -23.0527 2.00000 15 -23.0012 2.00000 16 -22.9976 2.00000 17 -19.9670 2.00000 18 -19.9529 2.00000 19 -19.8494 2.00000 20 -19.8378 2.00000 21 -19.8248 2.00000 22 -19.7958 2.00000 23 -19.7751 2.00000 24 -19.7748 2.00000 25 -19.6420 2.00000 26 -19.6419 2.00000 27 -19.6383 2.00000 28 -19.6254 2.00000 29 -19.6228 2.00000 30 -19.6038 2.00000 31 -19.5853 2.00000 32 -19.5753 2.00000 33 -19.5466 2.00000 34 -19.5361 2.00000 35 -19.5302 2.00000 36 -19.4974 2.00000 37 -19.3707 2.00000 38 -19.3555 2.00000 39 -19.3162 2.00000 40 -19.3055 2.00000 41 -19.2875 2.00000 42 -19.2853 2.00000 43 -19.2414 2.00000 44 -19.2370 2.00000 45 -19.2348 2.00000 46 -19.2194 2.00000 47 -19.1830 2.00000 48 -19.1799 2.00000 49 -19.1330 2.00000 50 -19.1299 2.00000 51 -18.9126 2.00000 52 -18.8703 2.00000 53 -18.8532 2.00000 54 -18.8367 2.00000 55 -18.8268 2.00000 56 -18.8099 2.00000 57 -18.7866 2.00000 58 -18.7851 2.00000 59 -18.7614 2.00000 60 -18.7489 2.00000 61 -18.7104 2.00000 62 -18.6935 2.00000 63 -13.4640 2.00000 64 -13.4637 2.00000 65 -12.9778 2.00000 66 -12.9762 2.00000 67 -12.9120 2.00000 68 -12.9115 2.00000 69 -12.7730 2.00000 70 -12.7725 2.00000 71 -11.5822 2.00000 72 -11.5817 2.00000 73 -11.5690 2.00000 74 -11.5681 2.00000 75 -11.5346 2.00000 76 -11.5345 2.00000 77 -11.1582 2.00000 78 -11.1581 2.00000 79 -11.1422 2.00000 80 -11.1417 2.00000 81 -11.1187 2.00000 82 -11.1180 2.00000 83 -11.1163 2.00000 84 -11.1151 2.00000 85 -11.0911 2.00000 86 -11.0909 2.00000 87 -11.0694 2.00000 88 -11.0694 2.00000 89 -11.0444 2.00000 90 -11.0441 2.00000 91 -11.0406 2.00000 92 -11.0405 2.00000 93 -11.0297 2.00000 94 -11.0297 2.00000 95 -9.5723 2.00000 96 -9.4041 2.00000 97 -9.3426 2.00000 98 -9.1893 2.00000 99 -8.9559 2.00000 100 -8.8043 2.00000 101 -8.7424 2.00000 102 -8.6203 2.00000 103 -8.0714 2.00000 104 -8.0223 2.00000 105 -7.7931 2.00000 106 -7.7722 2.00000 107 -7.7224 2.00000 108 -7.7039 2.00000 109 -7.6915 2.00000 110 -7.5951 2.00000 111 -7.5908 2.00000 112 -7.5439 2.00000 113 -7.4950 2.00000 114 -7.4941 2.00000 115 -7.4692 2.00000 116 -7.4161 2.00000 117 -7.3973 2.00000 118 -7.3909 2.00000 119 -7.3795 2.00000 120 -7.3361 2.00000 121 -7.2554 2.00000 122 -7.2053 2.00000 123 -7.1651 2.00000 124 -7.1312 2.00000 125 -7.0404 2.00000 126 -6.9978 2.00000 127 -6.9722 2.00000 128 -6.9497 2.00000 129 -6.7804 2.00000 130 -6.7306 2.00000 131 -6.6747 2.00000 132 -6.6747 2.00000 133 -6.6535 2.00000 134 -6.6045 2.00000 135 -6.5696 2.00000 136 -6.5556 2.00000 137 -6.4426 2.00000 138 -6.3573 2.00000 139 -6.2810 2.00000 140 -6.2501 2.00000 141 -6.2458 2.00000 142 -6.1321 2.00000 143 -6.1077 2.00000 144 -6.1052 2.00000 145 -5.9193 2.00000 146 -5.8930 2.00000 147 -5.7200 2.00000 148 -5.6927 2.00000 149 -5.4044 2.00000 150 -5.3845 2.00000 151 -5.2499 2.00000 152 -5.1995 2.00000 153 -4.9731 2.00000 154 -4.9550 2.00000 155 -4.8332 2.00000 156 -4.8023 2.00000 157 -4.7282 2.00000 158 -4.6878 2.00000 159 -4.6795 2.00000 160 -4.6289 2.00000 161 -4.5886 2.00000 162 -4.5236 2.00000 163 -4.4709 2.00000 164 -4.4702 2.00000 165 -4.3581 2.00000 166 -4.3471 2.00000 167 -4.1699 2.00000 168 -4.1424 2.00000 169 -3.9097 2.00000 170 -3.7941 2.00000 171 -3.7853 2.00000 172 -3.7513 2.00000 173 -3.6958 2.00000 174 -3.6796 2.00000 175 -3.6071 2.00000 176 -3.5647 2.00000 177 -3.4776 2.00000 178 -3.4770 2.00000 179 -3.4544 2.00000 180 -3.4100 2.00000 181 -3.3233 2.00000 182 -3.2744 2.00000 183 -3.2593 2.00000 184 -3.2412 2.00000 185 -3.2012 2.00000 186 -3.1933 2.00000 187 -3.1778 2.00000 188 -3.1561 2.00000 189 -3.1460 2.00000 190 -3.1058 2.00000 191 -3.0844 2.00000 192 -3.0157 2.00000 193 -2.9792 2.00000 194 -2.9540 2.00000 195 -2.9338 2.00000 196 -2.8637 2.00000 197 -2.8470 2.00000 198 -2.7954 2.00000 199 -2.7614 2.00000 200 -2.7532 2.00000 201 -2.7531 2.00000 202 -2.7070 2.00000 203 -2.5360 2.00000 204 -2.5269 2.00000 205 -2.5156 2.00000 206 -2.5093 2.00000 207 -2.4878 2.00000 208 -2.4866 2.00000 209 -2.3929 2.00000 210 -2.3478 2.00000 211 -2.3174 2.00000 212 -2.3152 2.00000 213 -2.2704 2.00000 214 -2.2655 2.00000 215 -2.2389 2.00000 216 -2.2291 2.00000 217 -2.1574 2.00000 218 -2.1382 2.00000 219 -2.0260 2.00000 220 -2.0081 2.00000 221 -1.9760 2.00000 222 -1.9521 2.00000 223 -1.8363 2.00000 224 -1.8096 2.00000 225 -1.8045 2.00000 226 -1.7617 2.00000 227 -1.7566 2.00000 228 -1.7154 2.00000 229 -1.6288 2.00000 230 -1.6254 2.00000 231 -1.5708 2.00000 232 -1.5629 2.00000 233 -1.5489 2.00000 234 -1.5028 2.00000 235 -1.4497 2.00000 236 -1.3824 2.00000 237 -1.3770 2.00000 238 -1.3429 2.00000 239 -1.3216 2.00000 240 -1.2920 2.00000 241 -1.2849 2.00000 242 -1.2798 2.00000 243 -1.2526 2.00000 244 -1.2440 2.00000 245 -1.2439 2.00000 246 -1.2121 2.00000 247 -1.1813 2.00000 248 -1.1452 2.00000 249 -1.1354 2.00000 250 -1.1164 2.00000 251 -1.0804 2.00000 252 -1.0753 2.00000 253 -1.0721 2.00000 254 -1.0273 2.00000 255 -1.0165 2.00000 256 -0.9678 2.00000 257 -0.9580 2.00000 258 -0.9370 2.00000 259 -0.9327 2.00000 260 -0.9067 2.00000 261 -0.9044 2.00000 262 -0.8761 2.00000 263 -0.8403 2.00000 264 -0.8254 2.00000 265 -0.8173 2.00000 266 -0.8156 2.00000 267 -0.7991 2.00000 268 -0.7403 2.00000 269 -0.6864 2.00000 270 -0.6813 2.00000 271 -0.6681 2.00000 272 -0.6542 2.00000 273 -0.6391 2.00000 274 -0.6282 2.00000 275 -0.5690 2.00000 276 -0.5577 2.00000 277 -0.5355 2.00000 278 -0.4217 2.00000 279 -0.3941 2.00000 280 -0.3727 2.00000 281 5.0293 0.00000 282 5.1534 0.00000 283 6.1137 0.00000 284 6.1460 0.00000 285 6.4657 0.00000 286 6.5679 0.00000 287 6.5830 0.00000 288 6.7820 0.00000 289 6.9547 0.00000 290 7.1079 0.00000 291 7.1274 0.00000 292 7.1452 0.00000 293 7.2470 0.00000 294 7.2497 0.00000 295 7.3105 0.00000 296 7.3930 0.00000 297 7.4091 0.00000 298 7.5094 0.00000 299 7.5456 0.00000 300 7.5755 0.00000 301 7.6161 0.00000 302 7.6974 0.00000 303 7.7250 0.00000 304 7.7372 0.00000 305 7.7914 0.00000 306 7.7979 0.00000 307 7.8665 0.00000 308 7.8945 0.00000 309 7.8946 0.00000 310 7.9245 0.00000 311 7.9634 0.00000 312 7.9744 0.00000 313 8.0204 0.00000 314 8.0414 0.00000 315 8.0681 0.00000 316 8.0866 0.00000 317 8.1531 0.00000 318 8.2015 0.00000 319 8.2024 0.00000 320 8.2416 0.00000 321 8.2532 0.00000 322 8.2710 0.00000 323 8.3333 0.00000 324 8.3744 0.00000 325 8.3911 0.00000 326 8.4158 0.00000 327 8.4226 0.00000 328 8.4296 0.00000 329 8.5061 0.00000 330 8.5312 0.00000 331 8.5750 0.00000 332 8.5808 0.00000 333 8.6586 0.00000 334 8.7364 0.00000 335 8.7438 0.00000 336 8.8260 0.00000 337 8.8262 0.00000 338 8.8464 0.00000 339 8.8766 0.00000 340 8.9327 0.00000 341 8.9525 0.00000 342 8.9532 0.00000 343 8.9846 0.00000 344 8.9938 0.00000 345 9.0363 0.00000 346 9.0610 0.00000 347 9.1358 0.00000 348 9.1560 0.00000 349 9.1969 0.00000 350 9.2106 0.00000 351 9.2351 0.00000 352 9.2664 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0659 2.00000 2 -28.0659 2.00000 3 -27.6081 2.00000 4 -27.6079 2.00000 5 -27.5497 2.00000 6 -27.5496 2.00000 7 -27.5428 2.00000 8 -27.5428 2.00000 9 -23.5631 2.00000 10 -23.5565 2.00000 11 -23.4937 2.00000 12 -23.4870 2.00000 13 -23.0597 2.00000 14 -23.0521 2.00000 15 -23.0006 2.00000 16 -22.9983 2.00000 17 -19.9701 2.00000 18 -19.9494 2.00000 19 -19.8487 2.00000 20 -19.8405 2.00000 21 -19.8183 2.00000 22 -19.7996 2.00000 23 -19.7762 2.00000 24 -19.7746 2.00000 25 -19.6430 2.00000 26 -19.6419 2.00000 27 -19.6396 2.00000 28 -19.6243 2.00000 29 -19.6206 2.00000 30 -19.6087 2.00000 31 -19.5843 2.00000 32 -19.5774 2.00000 33 -19.5387 2.00000 34 -19.5367 2.00000 35 -19.5354 2.00000 36 -19.4962 2.00000 37 -19.3673 2.00000 38 -19.3573 2.00000 39 -19.3210 2.00000 40 -19.3003 2.00000 41 -19.2890 2.00000 42 -19.2854 2.00000 43 -19.2398 2.00000 44 -19.2377 2.00000 45 -19.2305 2.00000 46 -19.2277 2.00000 47 -19.1817 2.00000 48 -19.1766 2.00000 49 -19.1375 2.00000 50 -19.1275 2.00000 51 -18.9123 2.00000 52 -18.8710 2.00000 53 -18.8529 2.00000 54 -18.8378 2.00000 55 -18.8267 2.00000 56 -18.8091 2.00000 57 -18.7868 2.00000 58 -18.7844 2.00000 59 -18.7617 2.00000 60 -18.7490 2.00000 61 -18.7107 2.00000 62 -18.6934 2.00000 63 -13.4648 2.00000 64 -13.4630 2.00000 65 -12.9787 2.00000 66 -12.9753 2.00000 67 -12.9118 2.00000 68 -12.9113 2.00000 69 -12.7744 2.00000 70 -12.7710 2.00000 71 -11.5827 2.00000 72 -11.5815 2.00000 73 -11.5688 2.00000 74 -11.5683 2.00000 75 -11.5347 2.00000 76 -11.5344 2.00000 77 -11.1611 2.00000 78 -11.1525 2.00000 79 -11.1467 2.00000 80 -11.1368 2.00000 81 -11.1245 2.00000 82 -11.1225 2.00000 83 -11.1143 2.00000 84 -11.1083 2.00000 85 -11.0950 2.00000 86 -11.0900 2.00000 87 -11.0719 2.00000 88 -11.0667 2.00000 89 -11.0458 2.00000 90 -11.0425 2.00000 91 -11.0420 2.00000 92 -11.0387 2.00000 93 -11.0307 2.00000 94 -11.0291 2.00000 95 -9.5747 2.00000 96 -9.3929 2.00000 97 -9.3447 2.00000 98 -9.1842 2.00000 99 -8.9649 2.00000 100 -8.7974 2.00000 101 -8.7946 2.00000 102 -8.5718 2.00000 103 -8.0840 2.00000 104 -7.9964 2.00000 105 -7.8023 2.00000 106 -7.7922 2.00000 107 -7.7074 2.00000 108 -7.7070 2.00000 109 -7.6990 2.00000 110 -7.6461 2.00000 111 -7.5571 2.00000 112 -7.5081 2.00000 113 -7.4913 2.00000 114 -7.4795 2.00000 115 -7.4549 2.00000 116 -7.4466 2.00000 117 -7.4082 2.00000 118 -7.3706 2.00000 119 -7.3679 2.00000 120 -7.3460 2.00000 121 -7.2548 2.00000 122 -7.2347 2.00000 123 -7.1891 2.00000 124 -7.1258 2.00000 125 -7.0532 2.00000 126 -6.9929 2.00000 127 -6.9337 2.00000 128 -6.9057 2.00000 129 -6.8635 2.00000 130 -6.7422 2.00000 131 -6.6726 2.00000 132 -6.6549 2.00000 133 -6.6496 2.00000 134 -6.5878 2.00000 135 -6.5742 2.00000 136 -6.5477 2.00000 137 -6.4240 2.00000 138 -6.3863 2.00000 139 -6.2779 2.00000 140 -6.2510 2.00000 141 -6.2412 2.00000 142 -6.1298 2.00000 143 -6.1170 2.00000 144 -6.0990 2.00000 145 -5.9298 2.00000 146 -5.8833 2.00000 147 -5.7108 2.00000 148 -5.6985 2.00000 149 -5.4357 2.00000 150 -5.3389 2.00000 151 -5.2723 2.00000 152 -5.1976 2.00000 153 -5.0032 2.00000 154 -4.9259 2.00000 155 -4.8488 2.00000 156 -4.7720 2.00000 157 -4.6986 2.00000 158 -4.6869 2.00000 159 -4.6531 2.00000 160 -4.6435 2.00000 161 -4.6268 2.00000 162 -4.5397 2.00000 163 -4.5170 2.00000 164 -4.4126 2.00000 165 -4.3664 2.00000 166 -4.3554 2.00000 167 -4.1742 2.00000 168 -4.1372 2.00000 169 -3.9257 2.00000 170 -3.7772 2.00000 171 -3.7740 2.00000 172 -3.7657 2.00000 173 -3.7125 2.00000 174 -3.6868 2.00000 175 -3.5728 2.00000 176 -3.5571 2.00000 177 -3.4908 2.00000 178 -3.4811 2.00000 179 -3.4358 2.00000 180 -3.4197 2.00000 181 -3.3342 2.00000 182 -3.2885 2.00000 183 -3.2539 2.00000 184 -3.2420 2.00000 185 -3.2155 2.00000 186 -3.1820 2.00000 187 -3.1812 2.00000 188 -3.1647 2.00000 189 -3.1136 2.00000 190 -3.1112 2.00000 191 -3.0697 2.00000 192 -3.0584 2.00000 193 -2.9838 2.00000 194 -2.9432 2.00000 195 -2.8948 2.00000 196 -2.8538 2.00000 197 -2.8267 2.00000 198 -2.7882 2.00000 199 -2.7834 2.00000 200 -2.7831 2.00000 201 -2.7268 2.00000 202 -2.7062 2.00000 203 -2.5637 2.00000 204 -2.5313 2.00000 205 -2.5137 2.00000 206 -2.4984 2.00000 207 -2.4897 2.00000 208 -2.4624 2.00000 209 -2.4054 2.00000 210 -2.3496 2.00000 211 -2.3436 2.00000 212 -2.2784 2.00000 213 -2.2743 2.00000 214 -2.2562 2.00000 215 -2.2404 2.00000 216 -2.2363 2.00000 217 -2.1583 2.00000 218 -2.1491 2.00000 219 -2.0300 2.00000 220 -1.9861 2.00000 221 -1.9501 2.00000 222 -1.9411 2.00000 223 -1.8745 2.00000 224 -1.8259 2.00000 225 -1.8155 2.00000 226 -1.7854 2.00000 227 -1.7402 2.00000 228 -1.7147 2.00000 229 -1.6304 2.00000 230 -1.6098 2.00000 231 -1.5739 2.00000 232 -1.5583 2.00000 233 -1.5554 2.00000 234 -1.4931 2.00000 235 -1.4340 2.00000 236 -1.4181 2.00000 237 -1.3691 2.00000 238 -1.3389 2.00000 239 -1.3172 2.00000 240 -1.3056 2.00000 241 -1.3052 2.00000 242 -1.2749 2.00000 243 -1.2543 2.00000 244 -1.2531 2.00000 245 -1.2494 2.00000 246 -1.2034 2.00000 247 -1.1848 2.00000 248 -1.1612 2.00000 249 -1.1180 2.00000 250 -1.1098 2.00000 251 -1.0959 2.00000 252 -1.0477 2.00000 253 -1.0452 2.00000 254 -1.0293 2.00000 255 -0.9786 2.00000 256 -0.9784 2.00000 257 -0.9653 2.00000 258 -0.9571 2.00000 259 -0.9517 2.00000 260 -0.9299 2.00000 261 -0.8938 2.00000 262 -0.8575 2.00000 263 -0.8407 2.00000 264 -0.8361 2.00000 265 -0.8290 2.00000 266 -0.7963 2.00000 267 -0.7885 2.00000 268 -0.7387 2.00000 269 -0.6971 2.00000 270 -0.6811 2.00000 271 -0.6743 2.00000 272 -0.6466 2.00000 273 -0.6426 2.00000 274 -0.6242 2.00000 275 -0.5748 2.00000 276 -0.5541 2.00000 277 -0.5299 2.00000 278 -0.4609 2.00000 279 -0.3895 2.00000 280 -0.3460 2.00000 281 5.2317 0.00000 282 5.3696 0.00000 283 5.4158 0.00000 284 5.9977 0.00000 285 6.5024 0.00000 286 6.6421 0.00000 287 6.8498 0.00000 288 6.8711 0.00000 289 7.0155 0.00000 290 7.1448 0.00000 291 7.1546 0.00000 292 7.1753 0.00000 293 7.1765 0.00000 294 7.3371 0.00000 295 7.3465 0.00000 296 7.3871 0.00000 297 7.4214 0.00000 298 7.4669 0.00000 299 7.5441 0.00000 300 7.5489 0.00000 301 7.5806 0.00000 302 7.6920 0.00000 303 7.7311 0.00000 304 7.7436 0.00000 305 7.7839 0.00000 306 7.7919 0.00000 307 7.8463 0.00000 308 7.8505 0.00000 309 7.9000 0.00000 310 7.9087 0.00000 311 7.9378 0.00000 312 8.0037 0.00000 313 8.0082 0.00000 314 8.0248 0.00000 315 8.0855 0.00000 316 8.1153 0.00000 317 8.1565 0.00000 318 8.1672 0.00000 319 8.1744 0.00000 320 8.2189 0.00000 321 8.2244 0.00000 322 8.2484 0.00000 323 8.3907 0.00000 324 8.4145 0.00000 325 8.4213 0.00000 326 8.4373 0.00000 327 8.4374 0.00000 328 8.4707 0.00000 329 8.4901 0.00000 330 8.5542 0.00000 331 8.5970 0.00000 332 8.6567 0.00000 333 8.6794 0.00000 334 8.7481 0.00000 335 8.7800 0.00000 336 8.7873 0.00000 337 8.7898 0.00000 338 8.8059 0.00000 339 8.8362 0.00000 340 8.8408 0.00000 341 8.8491 0.00000 342 8.9017 0.00000 343 8.9346 0.00000 344 9.0020 0.00000 345 9.0330 0.00000 346 9.0472 0.00000 347 9.0544 0.00000 348 9.0864 0.00000 349 9.1406 0.00000 350 9.2081 0.00000 351 9.2391 0.00000 352 9.2792 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0659 2.00000 2 -28.0659 2.00000 3 -27.6081 2.00000 4 -27.6079 2.00000 5 -27.5497 2.00000 6 -27.5496 2.00000 7 -27.5428 2.00000 8 -27.5428 2.00000 9 -23.5644 2.00000 10 -23.5547 2.00000 11 -23.4919 2.00000 12 -23.4885 2.00000 13 -23.0587 2.00000 14 -23.0535 2.00000 15 -23.0019 2.00000 16 -22.9971 2.00000 17 -19.9740 2.00000 18 -19.9560 2.00000 19 -19.8473 2.00000 20 -19.8426 2.00000 21 -19.8174 2.00000 22 -19.7977 2.00000 23 -19.7751 2.00000 24 -19.7648 2.00000 25 -19.6462 2.00000 26 -19.6361 2.00000 27 -19.6357 2.00000 28 -19.6227 2.00000 29 -19.6175 2.00000 30 -19.6164 2.00000 31 -19.5842 2.00000 32 -19.5708 2.00000 33 -19.5578 2.00000 34 -19.5381 2.00000 35 -19.5307 2.00000 36 -19.4862 2.00000 37 -19.3700 2.00000 38 -19.3535 2.00000 39 -19.3125 2.00000 40 -19.3099 2.00000 41 -19.2859 2.00000 42 -19.2858 2.00000 43 -19.2465 2.00000 44 -19.2369 2.00000 45 -19.2319 2.00000 46 -19.2056 2.00000 47 -19.1827 2.00000 48 -19.1761 2.00000 49 -19.1432 2.00000 50 -19.1355 2.00000 51 -18.9127 2.00000 52 -18.8707 2.00000 53 -18.8546 2.00000 54 -18.8387 2.00000 55 -18.8273 2.00000 56 -18.8105 2.00000 57 -18.7887 2.00000 58 -18.7864 2.00000 59 -18.7607 2.00000 60 -18.7482 2.00000 61 -18.7099 2.00000 62 -18.6933 2.00000 63 -13.4678 2.00000 64 -13.4674 2.00000 65 -12.9720 2.00000 66 -12.9687 2.00000 67 -12.9125 2.00000 68 -12.9105 2.00000 69 -12.7746 2.00000 70 -12.7704 2.00000 71 -11.5829 2.00000 72 -11.5824 2.00000 73 -11.5698 2.00000 74 -11.5680 2.00000 75 -11.5363 2.00000 76 -11.5357 2.00000 77 -11.1625 2.00000 78 -11.1532 2.00000 79 -11.1469 2.00000 80 -11.1378 2.00000 81 -11.1250 2.00000 82 -11.1213 2.00000 83 -11.1154 2.00000 84 -11.1081 2.00000 85 -11.0943 2.00000 86 -11.0903 2.00000 87 -11.0718 2.00000 88 -11.0673 2.00000 89 -11.0441 2.00000 90 -11.0430 2.00000 91 -11.0429 2.00000 92 -11.0395 2.00000 93 -11.0310 2.00000 94 -11.0294 2.00000 95 -9.5514 2.00000 96 -9.3566 2.00000 97 -9.3207 2.00000 98 -9.1397 2.00000 99 -9.0189 2.00000 100 -8.8161 2.00000 101 -8.8129 2.00000 102 -8.6647 2.00000 103 -8.0562 2.00000 104 -8.0021 2.00000 105 -7.8206 2.00000 106 -7.7617 2.00000 107 -7.7364 2.00000 108 -7.7342 2.00000 109 -7.7056 2.00000 110 -7.6552 2.00000 111 -7.5447 2.00000 112 -7.5388 2.00000 113 -7.5047 2.00000 114 -7.4859 2.00000 115 -7.4570 2.00000 116 -7.4480 2.00000 117 -7.4068 2.00000 118 -7.3719 2.00000 119 -7.3488 2.00000 120 -7.2986 2.00000 121 -7.2917 2.00000 122 -7.2545 2.00000 123 -7.1286 2.00000 124 -7.1104 2.00000 125 -7.0385 2.00000 126 -6.9514 2.00000 127 -6.9425 2.00000 128 -6.9415 2.00000 129 -6.7655 2.00000 130 -6.7545 2.00000 131 -6.6755 2.00000 132 -6.6590 2.00000 133 -6.6399 2.00000 134 -6.6231 2.00000 135 -6.5839 2.00000 136 -6.5123 2.00000 137 -6.4543 2.00000 138 -6.3362 2.00000 139 -6.2793 2.00000 140 -6.2653 2.00000 141 -6.2383 2.00000 142 -6.1647 2.00000 143 -6.1422 2.00000 144 -6.0857 2.00000 145 -5.9154 2.00000 146 -5.8998 2.00000 147 -5.7333 2.00000 148 -5.6776 2.00000 149 -5.4191 2.00000 150 -5.3520 2.00000 151 -5.2005 2.00000 152 -5.1837 2.00000 153 -5.0314 2.00000 154 -4.9376 2.00000 155 -4.8941 2.00000 156 -4.7727 2.00000 157 -4.7426 2.00000 158 -4.7135 2.00000 159 -4.6648 2.00000 160 -4.5951 2.00000 161 -4.5890 2.00000 162 -4.5642 2.00000 163 -4.5044 2.00000 164 -4.4096 2.00000 165 -4.3311 2.00000 166 -4.2875 2.00000 167 -4.2444 2.00000 168 -4.2132 2.00000 169 -3.8784 2.00000 170 -3.8577 2.00000 171 -3.8147 2.00000 172 -3.7648 2.00000 173 -3.6676 2.00000 174 -3.6539 2.00000 175 -3.5924 2.00000 176 -3.5362 2.00000 177 -3.4152 2.00000 178 -3.3767 2.00000 179 -3.3364 2.00000 180 -3.3310 2.00000 181 -3.2810 2.00000 182 -3.2747 2.00000 183 -3.2531 2.00000 184 -3.2281 2.00000 185 -3.2112 2.00000 186 -3.1907 2.00000 187 -3.1704 2.00000 188 -3.1670 2.00000 189 -3.1516 2.00000 190 -3.1500 2.00000 191 -3.0700 2.00000 192 -3.0667 2.00000 193 -3.0265 2.00000 194 -3.0193 2.00000 195 -2.9017 2.00000 196 -2.8801 2.00000 197 -2.8652 2.00000 198 -2.8501 2.00000 199 -2.8333 2.00000 200 -2.7746 2.00000 201 -2.7376 2.00000 202 -2.6870 2.00000 203 -2.5820 2.00000 204 -2.5770 2.00000 205 -2.5768 2.00000 206 -2.5670 2.00000 207 -2.4946 2.00000 208 -2.4895 2.00000 209 -2.3709 2.00000 210 -2.3541 2.00000 211 -2.3117 2.00000 212 -2.2981 2.00000 213 -2.2619 2.00000 214 -2.2417 2.00000 215 -2.2369 2.00000 216 -2.2078 2.00000 217 -2.1864 2.00000 218 -2.0987 2.00000 219 -1.9978 2.00000 220 -1.9650 2.00000 221 -1.8885 2.00000 222 -1.8771 2.00000 223 -1.8670 2.00000 224 -1.8092 2.00000 225 -1.7859 2.00000 226 -1.7746 2.00000 227 -1.7620 2.00000 228 -1.7544 2.00000 229 -1.5971 2.00000 230 -1.5911 2.00000 231 -1.5811 2.00000 232 -1.5698 2.00000 233 -1.5475 2.00000 234 -1.5173 2.00000 235 -1.4276 2.00000 236 -1.4187 2.00000 237 -1.3990 2.00000 238 -1.3541 2.00000 239 -1.3311 2.00000 240 -1.2890 2.00000 241 -1.2811 2.00000 242 -1.2718 2.00000 243 -1.2617 2.00000 244 -1.2551 2.00000 245 -1.2431 2.00000 246 -1.2053 2.00000 247 -1.1730 2.00000 248 -1.1617 2.00000 249 -1.1239 2.00000 250 -1.1111 2.00000 251 -1.0624 2.00000 252 -1.0576 2.00000 253 -1.0512 2.00000 254 -1.0243 2.00000 255 -0.9941 2.00000 256 -0.9844 2.00000 257 -0.9750 2.00000 258 -0.9664 2.00000 259 -0.9309 2.00000 260 -0.9162 2.00000 261 -0.8965 2.00000 262 -0.8910 2.00000 263 -0.8831 2.00000 264 -0.8800 2.00000 265 -0.8426 2.00000 266 -0.8308 2.00000 267 -0.7970 2.00000 268 -0.7419 2.00000 269 -0.7310 2.00000 270 -0.6858 2.00000 271 -0.6827 2.00000 272 -0.6514 2.00000 273 -0.6289 2.00000 274 -0.6243 2.00000 275 -0.5689 2.00000 276 -0.5500 2.00000 277 -0.5047 2.00000 278 -0.4821 2.00000 279 -0.3853 2.00000 280 -0.3470 2.00000 281 5.2129 0.00000 282 5.4646 0.00000 283 6.2127 0.00000 284 6.2405 0.00000 285 6.3468 0.00000 286 6.3581 0.00000 287 6.6150 0.00000 288 6.7201 0.00000 289 6.8051 0.00000 290 6.8604 0.00000 291 7.0469 0.00000 292 7.1209 0.00000 293 7.1251 0.00000 294 7.1413 0.00000 295 7.1989 0.00000 296 7.2701 0.00000 297 7.3374 0.00000 298 7.3947 0.00000 299 7.4949 0.00000 300 7.6038 0.00000 301 7.6085 0.00000 302 7.6243 0.00000 303 7.7254 0.00000 304 7.7509 0.00000 305 7.7842 0.00000 306 7.8762 0.00000 307 7.8872 0.00000 308 7.9423 0.00000 309 7.9680 0.00000 310 8.0125 0.00000 311 8.0128 0.00000 312 8.0129 0.00000 313 8.0615 0.00000 314 8.0773 0.00000 315 8.1082 0.00000 316 8.1140 0.00000 317 8.1880 0.00000 318 8.2227 0.00000 319 8.2330 0.00000 320 8.2713 0.00000 321 8.3017 0.00000 322 8.3026 0.00000 323 8.3448 0.00000 324 8.3569 0.00000 325 8.4838 0.00000 326 8.4874 0.00000 327 8.5357 0.00000 328 8.5610 0.00000 329 8.5748 0.00000 330 8.5846 0.00000 331 8.6421 0.00000 332 8.7174 0.00000 333 8.7348 0.00000 334 8.7428 0.00000 335 8.7450 0.00000 336 8.7621 0.00000 337 8.8018 0.00000 338 8.8706 0.00000 339 8.8995 0.00000 340 8.9475 0.00000 341 8.9542 0.00000 342 8.9765 0.00000 343 8.9987 0.00000 344 9.0115 0.00000 345 9.0181 0.00000 346 9.1214 0.00000 347 9.1437 0.00000 348 9.1504 0.00000 349 9.1671 0.00000 350 9.1699 0.00000 351 9.2258 0.00000 352 9.2387 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0659 2.00000 2 -28.0659 2.00000 3 -27.6080 2.00000 4 -27.6080 2.00000 5 -27.5496 2.00000 6 -27.5496 2.00000 7 -27.5428 2.00000 8 -27.5428 2.00000 9 -23.5637 2.00000 10 -23.5556 2.00000 11 -23.4928 2.00000 12 -23.4877 2.00000 13 -23.0593 2.00000 14 -23.0529 2.00000 15 -23.0013 2.00000 16 -22.9977 2.00000 17 -19.9723 2.00000 18 -19.9582 2.00000 19 -19.8463 2.00000 20 -19.8406 2.00000 21 -19.8219 2.00000 22 -19.7953 2.00000 23 -19.7719 2.00000 24 -19.7699 2.00000 25 -19.6411 2.00000 26 -19.6391 2.00000 27 -19.6341 2.00000 28 -19.6250 2.00000 29 -19.6187 2.00000 30 -19.6140 2.00000 31 -19.5915 2.00000 32 -19.5725 2.00000 33 -19.5524 2.00000 34 -19.5353 2.00000 35 -19.5344 2.00000 36 -19.4856 2.00000 37 -19.3682 2.00000 38 -19.3550 2.00000 39 -19.3161 2.00000 40 -19.3052 2.00000 41 -19.2875 2.00000 42 -19.2852 2.00000 43 -19.2418 2.00000 44 -19.2380 2.00000 45 -19.2347 2.00000 46 -19.2116 2.00000 47 -19.1770 2.00000 48 -19.1762 2.00000 49 -19.1401 2.00000 50 -19.1395 2.00000 51 -18.9134 2.00000 52 -18.8706 2.00000 53 -18.8547 2.00000 54 -18.8390 2.00000 55 -18.8276 2.00000 56 -18.8098 2.00000 57 -18.7879 2.00000 58 -18.7865 2.00000 59 -18.7611 2.00000 60 -18.7484 2.00000 61 -18.7101 2.00000 62 -18.6933 2.00000 63 -13.4679 2.00000 64 -13.4672 2.00000 65 -12.9712 2.00000 66 -12.9694 2.00000 67 -12.9117 2.00000 68 -12.9114 2.00000 69 -12.7724 2.00000 70 -12.7723 2.00000 71 -11.5831 2.00000 72 -11.5826 2.00000 73 -11.5693 2.00000 74 -11.5685 2.00000 75 -11.5361 2.00000 76 -11.5359 2.00000 77 -11.1593 2.00000 78 -11.1592 2.00000 79 -11.1423 2.00000 80 -11.1419 2.00000 81 -11.1190 2.00000 82 -11.1183 2.00000 83 -11.1170 2.00000 84 -11.1158 2.00000 85 -11.0911 2.00000 86 -11.0910 2.00000 87 -11.0698 2.00000 88 -11.0696 2.00000 89 -11.0436 2.00000 90 -11.0434 2.00000 91 -11.0416 2.00000 92 -11.0414 2.00000 93 -11.0301 2.00000 94 -11.0299 2.00000 95 -9.5507 2.00000 96 -9.3570 2.00000 97 -9.3205 2.00000 98 -9.1412 2.00000 99 -9.0102 2.00000 100 -8.8277 2.00000 101 -8.8132 2.00000 102 -8.6607 2.00000 103 -8.0432 2.00000 104 -8.0127 2.00000 105 -7.8149 2.00000 106 -7.7742 2.00000 107 -7.7512 2.00000 108 -7.7188 2.00000 109 -7.6935 2.00000 110 -7.6151 2.00000 111 -7.6107 2.00000 112 -7.5441 2.00000 113 -7.5145 2.00000 114 -7.4882 2.00000 115 -7.4555 2.00000 116 -7.4059 2.00000 117 -7.3923 2.00000 118 -7.3857 2.00000 119 -7.3562 2.00000 120 -7.3157 2.00000 121 -7.2727 2.00000 122 -7.2437 2.00000 123 -7.1374 2.00000 124 -7.1052 2.00000 125 -7.0683 2.00000 126 -6.9364 2.00000 127 -6.9339 2.00000 128 -6.9116 2.00000 129 -6.8114 2.00000 130 -6.7566 2.00000 131 -6.7008 2.00000 132 -6.6746 2.00000 133 -6.6315 2.00000 134 -6.5962 2.00000 135 -6.5729 2.00000 136 -6.5229 2.00000 137 -6.4357 2.00000 138 -6.3089 2.00000 139 -6.3033 2.00000 140 -6.2618 2.00000 141 -6.2431 2.00000 142 -6.1593 2.00000 143 -6.1547 2.00000 144 -6.0850 2.00000 145 -5.9165 2.00000 146 -5.8980 2.00000 147 -5.7167 2.00000 148 -5.6961 2.00000 149 -5.3918 2.00000 150 -5.3609 2.00000 151 -5.2144 2.00000 152 -5.1991 2.00000 153 -4.9966 2.00000 154 -4.9905 2.00000 155 -4.8264 2.00000 156 -4.7973 2.00000 157 -4.7297 2.00000 158 -4.7078 2.00000 159 -4.6696 2.00000 160 -4.6178 2.00000 161 -4.5883 2.00000 162 -4.5590 2.00000 163 -4.4707 2.00000 164 -4.4587 2.00000 165 -4.3302 2.00000 166 -4.2944 2.00000 167 -4.2523 2.00000 168 -4.2051 2.00000 169 -3.8876 2.00000 170 -3.8561 2.00000 171 -3.8174 2.00000 172 -3.7558 2.00000 173 -3.6622 2.00000 174 -3.6600 2.00000 175 -3.5858 2.00000 176 -3.5272 2.00000 177 -3.4015 2.00000 178 -3.3981 2.00000 179 -3.3341 2.00000 180 -3.3282 2.00000 181 -3.3070 2.00000 182 -3.2674 2.00000 183 -3.2632 2.00000 184 -3.2321 2.00000 185 -3.2248 2.00000 186 -3.1793 2.00000 187 -3.1744 2.00000 188 -3.1510 2.00000 189 -3.1295 2.00000 190 -3.1282 2.00000 191 -3.0851 2.00000 192 -3.0496 2.00000 193 -3.0325 2.00000 194 -3.0217 2.00000 195 -2.9014 2.00000 196 -2.8633 2.00000 197 -2.8503 2.00000 198 -2.8487 2.00000 199 -2.8007 2.00000 200 -2.7899 2.00000 201 -2.7420 2.00000 202 -2.7389 2.00000 203 -2.5903 2.00000 204 -2.5877 2.00000 205 -2.5723 2.00000 206 -2.5615 2.00000 207 -2.4943 2.00000 208 -2.4877 2.00000 209 -2.3580 2.00000 210 -2.3219 2.00000 211 -2.3084 2.00000 212 -2.3076 2.00000 213 -2.2737 2.00000 214 -2.2581 2.00000 215 -2.2217 2.00000 216 -2.2195 2.00000 217 -2.1864 2.00000 218 -2.1154 2.00000 219 -2.0034 2.00000 220 -1.9673 2.00000 221 -1.8864 2.00000 222 -1.8687 2.00000 223 -1.8687 2.00000 224 -1.8088 2.00000 225 -1.7872 2.00000 226 -1.7756 2.00000 227 -1.7742 2.00000 228 -1.7602 2.00000 229 -1.6082 2.00000 230 -1.5908 2.00000 231 -1.5793 2.00000 232 -1.5645 2.00000 233 -1.5166 2.00000 234 -1.5143 2.00000 235 -1.4433 2.00000 236 -1.4113 2.00000 237 -1.3981 2.00000 238 -1.3615 2.00000 239 -1.3312 2.00000 240 -1.2849 2.00000 241 -1.2723 2.00000 242 -1.2693 2.00000 243 -1.2644 2.00000 244 -1.2514 2.00000 245 -1.2396 2.00000 246 -1.2079 2.00000 247 -1.1887 2.00000 248 -1.1487 2.00000 249 -1.1424 2.00000 250 -1.0987 2.00000 251 -1.0814 2.00000 252 -1.0736 2.00000 253 -1.0425 2.00000 254 -1.0163 2.00000 255 -0.9961 2.00000 256 -0.9761 2.00000 257 -0.9702 2.00000 258 -0.9559 2.00000 259 -0.9451 2.00000 260 -0.9332 2.00000 261 -0.8936 2.00000 262 -0.8866 2.00000 263 -0.8770 2.00000 264 -0.8764 2.00000 265 -0.8216 2.00000 266 -0.8200 2.00000 267 -0.7959 2.00000 268 -0.7359 2.00000 269 -0.7290 2.00000 270 -0.6886 2.00000 271 -0.6807 2.00000 272 -0.6553 2.00000 273 -0.6443 2.00000 274 -0.6289 2.00000 275 -0.5695 2.00000 276 -0.5575 2.00000 277 -0.5468 2.00000 278 -0.4190 2.00000 279 -0.3901 2.00000 280 -0.3712 2.00000 281 5.4051 0.00000 282 5.6748 0.00000 283 5.7649 0.00000 284 5.8882 0.00000 285 6.4278 0.00000 286 6.4555 0.00000 287 6.5764 0.00000 288 6.6790 0.00000 289 6.8256 0.00000 290 6.9100 0.00000 291 7.0910 0.00000 292 7.1316 0.00000 293 7.1519 0.00000 294 7.2254 0.00000 295 7.2461 0.00000 296 7.4038 0.00000 297 7.4183 0.00000 298 7.4793 0.00000 299 7.4983 0.00000 300 7.5800 0.00000 301 7.5877 0.00000 302 7.6619 0.00000 303 7.6960 0.00000 304 7.7882 0.00000 305 7.8310 0.00000 306 7.8490 0.00000 307 7.8637 0.00000 308 7.8735 0.00000 309 7.9334 0.00000 310 7.9570 0.00000 311 7.9802 0.00000 312 7.9880 0.00000 313 8.0614 0.00000 314 8.0984 0.00000 315 8.0988 0.00000 316 8.1148 0.00000 317 8.1401 0.00000 318 8.1480 0.00000 319 8.2496 0.00000 320 8.2557 0.00000 321 8.3351 0.00000 322 8.3527 0.00000 323 8.3810 0.00000 324 8.3842 0.00000 325 8.4159 0.00000 326 8.4653 0.00000 327 8.5101 0.00000 328 8.5245 0.00000 329 8.5634 0.00000 330 8.5701 0.00000 331 8.6077 0.00000 332 8.6478 0.00000 333 8.6807 0.00000 334 8.7325 0.00000 335 8.7612 0.00000 336 8.7694 0.00000 337 8.8112 0.00000 338 8.8423 0.00000 339 8.9241 0.00000 340 8.9405 0.00000 341 8.9445 0.00000 342 9.0035 0.00000 343 9.0236 0.00000 344 9.0246 0.00000 345 9.0875 0.00000 346 9.0914 0.00000 347 9.1267 0.00000 348 9.1377 0.00000 349 9.1868 0.00000 350 9.2090 0.00000 351 9.2245 0.00000 352 9.2548 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0659 2.00000 2 -28.0659 2.00000 3 -27.6081 2.00000 4 -27.6079 2.00000 5 -27.5497 2.00000 6 -27.5496 2.00000 7 -27.5428 2.00000 8 -27.5428 2.00000 9 -23.5629 2.00000 10 -23.5563 2.00000 11 -23.4936 2.00000 12 -23.4869 2.00000 13 -23.0599 2.00000 14 -23.0523 2.00000 15 -23.0008 2.00000 16 -22.9983 2.00000 17 -19.9754 2.00000 18 -19.9544 2.00000 19 -19.8455 2.00000 20 -19.8421 2.00000 21 -19.8192 2.00000 22 -19.7948 2.00000 23 -19.7732 2.00000 24 -19.7718 2.00000 25 -19.6415 2.00000 26 -19.6396 2.00000 27 -19.6318 2.00000 28 -19.6279 2.00000 29 -19.6207 2.00000 30 -19.6135 2.00000 31 -19.5879 2.00000 32 -19.5732 2.00000 33 -19.5522 2.00000 34 -19.5359 2.00000 35 -19.5354 2.00000 36 -19.4849 2.00000 37 -19.3649 2.00000 38 -19.3565 2.00000 39 -19.3206 2.00000 40 -19.3006 2.00000 41 -19.2888 2.00000 42 -19.2848 2.00000 43 -19.2413 2.00000 44 -19.2360 2.00000 45 -19.2329 2.00000 46 -19.2201 2.00000 47 -19.1774 2.00000 48 -19.1697 2.00000 49 -19.1436 2.00000 50 -19.1383 2.00000 51 -18.9127 2.00000 52 -18.8717 2.00000 53 -18.8547 2.00000 54 -18.8396 2.00000 55 -18.8278 2.00000 56 -18.8091 2.00000 57 -18.7871 2.00000 58 -18.7865 2.00000 59 -18.7613 2.00000 60 -18.7486 2.00000 61 -18.7104 2.00000 62 -18.6933 2.00000 63 -13.4685 2.00000 64 -13.4667 2.00000 65 -12.9704 2.00000 66 -12.9701 2.00000 67 -12.9118 2.00000 68 -12.9110 2.00000 69 -12.7746 2.00000 70 -12.7701 2.00000 71 -11.5833 2.00000 72 -11.5826 2.00000 73 -11.5706 2.00000 74 -11.5672 2.00000 75 -11.5361 2.00000 76 -11.5358 2.00000 77 -11.1622 2.00000 78 -11.1536 2.00000 79 -11.1474 2.00000 80 -11.1373 2.00000 81 -11.1244 2.00000 82 -11.1221 2.00000 83 -11.1148 2.00000 84 -11.1096 2.00000 85 -11.0951 2.00000 86 -11.0899 2.00000 87 -11.0720 2.00000 88 -11.0668 2.00000 89 -11.0444 2.00000 90 -11.0438 2.00000 91 -11.0426 2.00000 92 -11.0391 2.00000 93 -11.0309 2.00000 94 -11.0290 2.00000 95 -9.5487 2.00000 96 -9.3586 2.00000 97 -9.3194 2.00000 98 -9.1438 2.00000 99 -9.0023 2.00000 100 -8.8295 2.00000 101 -8.8231 2.00000 102 -8.6557 2.00000 103 -8.0535 2.00000 104 -7.9911 2.00000 105 -7.8136 2.00000 106 -7.8010 2.00000 107 -7.7439 2.00000 108 -7.7159 2.00000 109 -7.6908 2.00000 110 -7.6522 2.00000 111 -7.5494 2.00000 112 -7.5325 2.00000 113 -7.5136 2.00000 114 -7.4991 2.00000 115 -7.4509 2.00000 116 -7.4485 2.00000 117 -7.3819 2.00000 118 -7.3775 2.00000 119 -7.3676 2.00000 120 -7.3154 2.00000 121 -7.2754 2.00000 122 -7.2191 2.00000 123 -7.1611 2.00000 124 -7.1191 2.00000 125 -7.0338 2.00000 126 -6.9383 2.00000 127 -6.9221 2.00000 128 -6.9174 2.00000 129 -6.8332 2.00000 130 -6.7619 2.00000 131 -6.6829 2.00000 132 -6.6739 2.00000 133 -6.6597 2.00000 134 -6.6143 2.00000 135 -6.5494 2.00000 136 -6.5135 2.00000 137 -6.4278 2.00000 138 -6.3102 2.00000 139 -6.2994 2.00000 140 -6.2612 2.00000 141 -6.2420 2.00000 142 -6.1846 2.00000 143 -6.1356 2.00000 144 -6.0837 2.00000 145 -5.9333 2.00000 146 -5.8752 2.00000 147 -5.7196 2.00000 148 -5.7055 2.00000 149 -5.4041 2.00000 150 -5.3069 2.00000 151 -5.2506 2.00000 152 -5.1951 2.00000 153 -5.0232 2.00000 154 -4.9769 2.00000 155 -4.8707 2.00000 156 -4.7509 2.00000 157 -4.7168 2.00000 158 -4.6786 2.00000 159 -4.6621 2.00000 160 -4.6417 2.00000 161 -4.5987 2.00000 162 -4.5492 2.00000 163 -4.5202 2.00000 164 -4.4384 2.00000 165 -4.3222 2.00000 166 -4.3038 2.00000 167 -4.2516 2.00000 168 -4.2077 2.00000 169 -3.8905 2.00000 170 -3.8515 2.00000 171 -3.8253 2.00000 172 -3.7515 2.00000 173 -3.6698 2.00000 174 -3.6645 2.00000 175 -3.5406 2.00000 176 -3.5210 2.00000 177 -3.4242 2.00000 178 -3.3993 2.00000 179 -3.3365 2.00000 180 -3.3031 2.00000 181 -3.3007 2.00000 182 -3.2987 2.00000 183 -3.2729 2.00000 184 -3.2312 2.00000 185 -3.2144 2.00000 186 -3.1787 2.00000 187 -3.1498 2.00000 188 -3.1358 2.00000 189 -3.1249 2.00000 190 -3.1245 2.00000 191 -3.0945 2.00000 192 -3.0772 2.00000 193 -3.0510 2.00000 194 -3.0221 2.00000 195 -2.9049 2.00000 196 -2.9029 2.00000 197 -2.8438 2.00000 198 -2.8065 2.00000 199 -2.7811 2.00000 200 -2.7752 2.00000 201 -2.7454 2.00000 202 -2.7437 2.00000 203 -2.6016 2.00000 204 -2.5882 2.00000 205 -2.5746 2.00000 206 -2.5551 2.00000 207 -2.4841 2.00000 208 -2.4789 2.00000 209 -2.3986 2.00000 210 -2.3179 2.00000 211 -2.3004 2.00000 212 -2.2871 2.00000 213 -2.2836 2.00000 214 -2.2570 2.00000 215 -2.2430 2.00000 216 -2.2014 2.00000 217 -2.1701 2.00000 218 -2.1313 2.00000 219 -2.0118 2.00000 220 -1.9612 2.00000 221 -1.8872 2.00000 222 -1.8777 2.00000 223 -1.8618 2.00000 224 -1.8369 2.00000 225 -1.7795 2.00000 226 -1.7792 2.00000 227 -1.7758 2.00000 228 -1.7660 2.00000 229 -1.5985 2.00000 230 -1.5806 2.00000 231 -1.5784 2.00000 232 -1.5768 2.00000 233 -1.5142 2.00000 234 -1.4988 2.00000 235 -1.4263 2.00000 236 -1.4186 2.00000 237 -1.3952 2.00000 238 -1.3413 2.00000 239 -1.3254 2.00000 240 -1.3092 2.00000 241 -1.2924 2.00000 242 -1.2918 2.00000 243 -1.2912 2.00000 244 -1.2555 2.00000 245 -1.2392 2.00000 246 -1.2241 2.00000 247 -1.1777 2.00000 248 -1.1715 2.00000 249 -1.1182 2.00000 250 -1.0798 2.00000 251 -1.0702 2.00000 252 -1.0484 2.00000 253 -1.0476 2.00000 254 -1.0068 2.00000 255 -0.9823 2.00000 256 -0.9818 2.00000 257 -0.9469 2.00000 258 -0.9455 2.00000 259 -0.9403 2.00000 260 -0.9218 2.00000 261 -0.9169 2.00000 262 -0.9069 2.00000 263 -0.9046 2.00000 264 -0.8820 2.00000 265 -0.8307 2.00000 266 -0.7960 2.00000 267 -0.7904 2.00000 268 -0.7341 2.00000 269 -0.7161 2.00000 270 -0.6966 2.00000 271 -0.6846 2.00000 272 -0.6577 2.00000 273 -0.6469 2.00000 274 -0.6271 2.00000 275 -0.5787 2.00000 276 -0.5504 2.00000 277 -0.5470 2.00000 278 -0.4598 2.00000 279 -0.3789 2.00000 280 -0.3475 2.00000 281 5.5031 0.00000 282 5.7083 0.00000 283 5.9127 0.00000 284 5.9218 0.00000 285 6.1060 0.00000 286 6.2097 0.00000 287 6.3640 0.00000 288 6.7573 0.00000 289 6.9704 0.00000 290 6.9819 0.00000 291 7.1528 0.00000 292 7.1541 0.00000 293 7.2227 0.00000 294 7.2496 0.00000 295 7.3528 0.00000 296 7.3772 0.00000 297 7.4435 0.00000 298 7.4595 0.00000 299 7.5506 0.00000 300 7.5868 0.00000 301 7.6471 0.00000 302 7.6536 0.00000 303 7.7189 0.00000 304 7.7602 0.00000 305 7.7835 0.00000 306 7.7943 0.00000 307 7.8740 0.00000 308 7.9053 0.00000 309 7.9071 0.00000 310 7.9487 0.00000 311 7.9841 0.00000 312 8.0161 0.00000 313 8.0454 0.00000 314 8.0491 0.00000 315 8.1325 0.00000 316 8.1417 0.00000 317 8.1642 0.00000 318 8.1990 0.00000 319 8.2031 0.00000 320 8.2466 0.00000 321 8.2652 0.00000 322 8.3037 0.00000 323 8.3344 0.00000 324 8.3683 0.00000 325 8.3983 0.00000 326 8.4095 0.00000 327 8.4939 0.00000 328 8.5189 0.00000 329 8.5427 0.00000 330 8.6697 0.00000 331 8.6723 0.00000 332 8.7018 0.00000 333 8.7183 0.00000 334 8.7396 0.00000 335 8.7774 0.00000 336 8.8164 0.00000 337 8.8166 0.00000 338 8.8181 0.00000 339 8.8817 0.00000 340 8.9392 0.00000 341 8.9621 0.00000 342 8.9800 0.00000 343 8.9877 0.00000 344 9.0057 0.00000 345 9.0520 0.00000 346 9.0792 0.00000 347 9.1428 0.00000 348 9.1841 0.00000 349 9.1901 0.00000 350 9.2094 0.00000 351 9.2424 0.00000 352 9.2774 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.720 0.134 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.134 -2.149 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.000 -0.000 -16.747 -0.000 -0.000 -16.501 -0.000 -0.000 -0.001 -0.002 -0.000 -16.749 0.001 -0.000 -16.502 0.001 -0.001 -0.001 -0.000 0.001 -16.749 -0.000 0.001 -16.502 -0.000 -0.000 -16.501 -0.000 -0.000 -16.250 -0.000 -0.000 -0.001 -0.002 -0.000 -16.502 0.001 -0.000 -16.252 0.001 -0.001 -0.001 -0.000 0.001 -16.502 -0.000 0.001 -16.252 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.024 0.000 0.020 0.025 0.000 0.000 0.000 -0.000 0.001 -0.006 0.220 0.000 0.092 0.025 0.000 -0.079 -0.012 0.000 0.000 0.002 -0.000 -0.001 0.000 0.000 3.351 0.000 0.000 -1.326 0.000 0.000 0.033 0.013 0.000 0.000 0.000 -0.020 0.092 0.000 3.296 0.003 0.000 -1.292 0.004 0.000 0.000 0.035 -0.016 -0.009 -0.024 0.025 0.000 0.003 3.253 0.000 0.004 -1.249 0.000 0.000 -0.022 -0.011 -0.004 0.000 0.000 -1.326 0.000 0.000 1.313 0.000 0.000 -0.026 -0.011 0.000 0.000 0.000 0.020 -0.079 0.000 -1.292 0.004 0.000 1.297 -0.011 0.000 0.000 -0.029 0.016 0.008 0.025 -0.012 0.000 0.004 -1.249 0.000 -0.011 1.254 0.000 0.000 0.018 0.011 0.006 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.013 0.000 0.000 -0.011 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.000 0.002 0.000 0.035 -0.022 0.000 -0.029 0.018 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.000 0.000 -0.016 -0.011 0.000 0.016 0.011 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.009 -0.004 0.000 0.008 0.006 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2989279 Edisp (eV): -12.61693 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.75673 1157.75673 1157.75673 Ewald -5247.05144 -8254.54896 -7428.05947 -0.00000 0.00000 433.01817 Hartree 5964.35282 3883.76884 4292.98002 -0.00000 0.00005 286.40508 E(xc) -2509.65821 -2513.96295 -2511.72774 0.00014 0.00002 1.22310 Local -8999.80205 -4107.39583 -5180.23344 0.00170 -0.00005 -690.54443 n-local -688.08000 -696.18413 -690.40970 -0.01488 0.00014 -1.13809 augment 157.13058 169.27750 157.68589 -0.00083 0.00030 -1.22064 Kinetic 10179.22935 10375.15378 10216.24454 0.06209 -0.00010 -27.19567 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.74689 -14.53212 -13.58140 0.00000 0.00000 0.33730 ------------------------------------------------------------------------------------- Total 0.13089 -0.66714 0.65543 0.00000 0.00000 0.88483 in kB 0.14061 -0.71668 0.70410 0.00000 0.00000 0.95052 external pressure = 0.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1491.45 direct lattice vectors reciprocal lattice vectors 19.702080980 0.000000000 -0.115097123 0.050783244 -0.062379496 0.004653254 9.851040490 8.015454359 -0.057548561 0.000000000 0.124758991 0.000000000 -0.865837632 0.000000000 9.449310581 0.000618564 0.000000000 0.105884505 length of vectors 19.702417169 12.700150360 9.488895892 0.080571658 0.124758991 0.105886312 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.394E-05 0.548E+02 0.131E+03 0.249E-12 -.554E+02 0.577E+00 0.000E+00 0.554E+00 -.156E-02 0.104E-06 0.696E-03 0.131E+03 -.394E-05 -.548E+02 -.131E+03 0.211E-11 0.554E+02 -.577E+00 0.000E+00 -.554E+00 0.156E-02 -.104E-06 -.696E-03 -.131E+03 -.499E-05 0.507E+02 0.130E+03 0.166E-10 -.513E+02 0.991E+00 0.000E+00 0.575E+00 0.293E-02 -.657E-07 0.476E-02 0.131E+03 0.499E-05 -.507E+02 -.130E+03 -.183E-11 0.513E+02 -.991E+00 0.000E+00 -.575E+00 -.293E-02 0.657E-07 -.476E-02 -.322E+02 -.768E+02 -.656E+02 0.317E+02 0.761E+02 0.662E+02 0.435E+00 0.637E+00 -.519E+00 -.206E-02 -.123E-02 -.530E-02 0.322E+02 -.768E+02 0.656E+02 -.317E+02 0.761E+02 -.662E+02 -.435E+00 0.637E+00 0.519E+00 0.206E-02 -.123E-02 0.530E-02 0.322E+02 0.768E+02 0.656E+02 -.317E+02 -.761E+02 -.662E+02 -.435E+00 -.637E+00 0.519E+00 0.206E-02 0.123E-02 0.530E-02 -.322E+02 0.768E+02 -.656E+02 0.317E+02 -.761E+02 0.662E+02 0.435E+00 -.637E+00 -.519E+00 -.206E-02 0.123E-02 -.530E-02 -.731E-12 0.103E-13 -.203E-11 0.447E-12 -.183E-12 -.111E-13 -.505E-28 0.000E+00 0.000E+00 -.108E-11 -.147E-12 0.198E-13 0.434E-13 0.830E-13 0.550E-13 0.242E-11 -.805E-11 -.269E-11 0.505E-27 0.000E+00 -.101E-27 -.185E-11 -.716E-12 0.191E-12 -.353E-13 -.772E-13 -.225E-13 0.126E-12 0.345E-12 -.690E-13 -.101E-27 0.000E+00 0.000E+00 0.223E-13 -.664E-12 0.557E-12 -.412E-12 -.361E-12 0.189E-11 0.595E-12 -.414E-12 0.196E-12 0.555E-27 0.000E+00 0.000E+00 0.523E-12 0.206E-12 -.842E-13 -.251E+01 0.333E+01 0.704E+01 0.242E+01 -.328E+01 -.773E+01 0.106E+00 -.604E-01 0.682E+00 0.152E-03 0.927E-03 0.184E-02 0.251E+01 0.333E+01 -.704E+01 -.242E+01 -.328E+01 0.773E+01 -.106E+00 -.604E-01 -.682E+00 -.152E-03 0.927E-03 -.184E-02 0.251E+01 -.333E+01 -.704E+01 -.242E+01 0.328E+01 0.773E+01 -.106E+00 0.604E-01 -.682E+00 -.152E-03 -.927E-03 -.184E-02 -.251E+01 -.333E+01 0.704E+01 0.242E+01 0.328E+01 -.773E+01 0.106E+00 0.604E-01 0.682E+00 0.152E-03 -.927E-03 0.184E-02 -.610E+02 -.377E+01 -.149E+01 0.601E+02 0.206E+01 0.271E+01 0.878E+00 0.167E+01 -.122E+01 -.290E-02 -.176E-02 0.111E-02 0.610E+02 -.377E+01 0.149E+01 -.601E+02 0.206E+01 -.271E+01 -.878E+00 0.167E+01 0.122E+01 0.290E-02 -.176E-02 -.111E-02 0.610E+02 0.377E+01 0.149E+01 -.601E+02 -.206E+01 -.271E+01 -.878E+00 -.167E+01 0.122E+01 0.290E-02 0.176E-02 -.111E-02 -.610E+02 0.377E+01 -.149E+01 0.601E+02 -.206E+01 0.271E+01 0.878E+00 -.167E+01 -.122E+01 -.290E-02 0.176E-02 0.111E-02 0.406E+02 0.554E+01 0.804E+01 -.427E+02 -.512E+01 -.748E+01 0.208E+01 -.385E+00 -.586E+00 -.464E-03 0.486E-02 -.403E-02 -.406E+02 0.554E+01 -.804E+01 0.427E+02 -.512E+01 0.748E+01 -.208E+01 -.385E+00 0.586E+00 0.464E-03 0.486E-02 0.403E-02 -.406E+02 -.554E+01 -.804E+01 0.427E+02 0.512E+01 0.748E+01 -.208E+01 0.385E+00 0.586E+00 0.464E-03 -.486E-02 0.403E-02 0.406E+02 -.554E+01 0.804E+01 -.427E+02 0.512E+01 -.748E+01 0.208E+01 0.385E+00 -.586E+00 -.464E-03 -.486E-02 -.403E-02 0.270E+02 -.392E-05 -.571E+02 -.274E+02 0.321E-11 0.574E+02 0.490E+00 0.000E+00 -.280E+00 -.174E-02 0.536E-07 0.139E-01 -.270E+02 0.392E-05 0.571E+02 0.274E+02 -.247E-11 -.574E+02 -.490E+00 0.000E+00 0.280E+00 0.174E-02 -.536E-07 -.139E-01 0.255E+02 -.551E-05 0.818E+02 -.259E+02 0.192E-11 -.824E+02 0.310E+00 0.000E+00 0.664E+00 -.382E-02 0.231E-06 0.792E-02 -.255E+02 0.551E-05 -.818E+02 0.259E+02 0.527E-11 0.824E+02 -.310E+00 0.000E+00 -.664E+00 0.382E-02 -.231E-06 -.792E-02 0.222E+02 -.821E+02 0.322E+02 -.224E+02 0.823E+02 -.327E+02 0.202E+00 -.172E+00 0.343E+00 -.300E-02 0.146E-02 -.102E-02 -.222E+02 -.821E+02 -.322E+02 0.224E+02 0.823E+02 0.327E+02 -.202E+00 -.172E+00 -.343E+00 0.300E-02 0.146E-02 0.102E-02 -.222E+02 0.821E+02 -.322E+02 0.224E+02 -.823E+02 0.327E+02 -.202E+00 0.172E+00 -.343E+00 0.300E-02 -.146E-02 0.102E-02 0.222E+02 0.821E+02 0.322E+02 -.224E+02 -.823E+02 -.327E+02 0.202E+00 0.172E+00 0.343E+00 -.300E-02 -.146E-02 -.102E-02 0.324E+02 -.208E+03 0.982E+02 -.425E+02 0.243E+03 -.118E+03 0.101E+02 -.350E+02 0.197E+02 0.353E-02 -.437E-02 0.559E-02 -.324E+02 -.208E+03 -.982E+02 0.425E+02 0.243E+03 0.118E+03 -.101E+02 -.350E+02 -.197E+02 -.353E-02 -.437E-02 -.560E-02 -.324E+02 0.208E+03 -.982E+02 0.425E+02 -.243E+03 0.118E+03 -.101E+02 0.350E+02 -.197E+02 -.353E-02 0.437E-02 -.559E-02 0.324E+02 0.208E+03 0.982E+02 -.425E+02 -.243E+03 -.118E+03 0.101E+02 0.350E+02 0.197E+02 0.353E-02 0.437E-02 0.560E-02 -.141E+01 0.222E+03 0.123E+03 -.775E+01 -.257E+03 -.145E+03 0.918E+01 0.351E+02 0.222E+02 -.399E-02 -.406E-02 0.327E-02 0.141E+01 0.222E+03 -.123E+03 0.775E+01 -.257E+03 0.145E+03 -.918E+01 0.351E+02 -.222E+02 0.399E-02 -.406E-02 -.327E-02 0.141E+01 -.222E+03 -.123E+03 0.775E+01 0.257E+03 0.145E+03 -.918E+01 -.351E+02 -.222E+02 0.399E-02 0.406E-02 -.327E-02 -.141E+01 -.222E+03 0.123E+03 -.775E+01 0.257E+03 -.145E+03 0.918E+01 -.351E+02 0.222E+02 -.399E-02 0.406E-02 0.327E-02 0.315E+02 -.106E+01 -.245E+03 -.459E+02 0.270E+00 0.287E+03 0.145E+02 0.822E+00 -.419E+02 -.323E-02 0.219E-02 -.336E-03 -.315E+02 -.106E+01 0.245E+03 0.459E+02 0.270E+00 -.287E+03 -.145E+02 0.822E+00 0.419E+02 0.323E-02 0.219E-02 0.336E-03 -.315E+02 0.106E+01 0.245E+03 0.459E+02 -.270E+00 -.287E+03 -.145E+02 -.822E+00 0.419E+02 0.323E-02 -.219E-02 0.336E-03 0.315E+02 0.106E+01 -.245E+03 -.459E+02 -.270E+00 0.287E+03 0.145E+02 -.822E+00 -.419E+02 -.323E-02 -.219E-02 -.336E-03 -.161E+02 -.202E+03 0.108E+03 0.790E+01 0.236E+03 -.126E+03 0.828E+01 -.339E+02 0.178E+02 -.291E-02 0.474E-02 0.963E-03 0.161E+02 -.202E+03 -.108E+03 -.790E+01 0.236E+03 0.126E+03 -.828E+01 -.339E+02 -.178E+02 0.291E-02 0.474E-02 -.963E-03 0.161E+02 0.202E+03 -.108E+03 -.790E+01 -.236E+03 0.126E+03 -.828E+01 0.339E+02 -.178E+02 0.291E-02 -.474E-02 -.963E-03 -.161E+02 0.202E+03 0.108E+03 0.790E+01 -.236E+03 -.126E+03 0.828E+01 0.339E+02 0.178E+02 -.291E-02 -.474E-02 0.963E-03 0.235E+02 0.199E+03 0.108E+03 -.345E+02 -.233E+03 -.126E+03 0.111E+02 0.340E+02 0.182E+02 0.486E-02 0.857E-02 0.657E-02 -.235E+02 0.199E+03 -.108E+03 0.345E+02 -.233E+03 0.126E+03 -.111E+02 0.340E+02 -.182E+02 -.486E-02 0.857E-02 -.657E-02 -.235E+02 -.199E+03 -.108E+03 0.345E+02 0.233E+03 0.126E+03 -.111E+02 -.340E+02 -.182E+02 -.486E-02 -.857E-02 -.657E-02 0.235E+02 -.199E+03 0.108E+03 -.345E+02 0.233E+03 -.126E+03 0.111E+02 -.340E+02 0.182E+02 0.486E-02 -.857E-02 0.657E-02 0.373E+02 0.188E+00 -.214E+03 -.492E+02 0.144E+01 0.252E+03 0.120E+02 -.161E+01 -.380E+02 0.444E-02 0.374E-02 -.104E-02 -.373E+02 0.188E+00 0.214E+03 0.492E+02 0.144E+01 -.252E+03 -.120E+02 -.161E+01 0.380E+02 -.444E-02 0.374E-02 0.104E-02 -.373E+02 -.188E+00 0.214E+03 0.492E+02 -.144E+01 -.252E+03 -.120E+02 0.161E+01 0.380E+02 -.444E-02 -.374E-02 0.104E-02 0.373E+02 -.188E+00 -.214E+03 -.492E+02 -.144E+01 0.252E+03 0.120E+02 0.161E+01 -.380E+02 0.444E-02 -.374E-02 -.104E-02 -.250E+03 -.483E+02 -.900E+01 0.291E+03 0.545E+02 0.125E+02 -.408E+02 -.617E+01 -.353E+01 0.158E-02 -.708E-03 -.131E-02 0.250E+03 -.483E+02 0.900E+01 -.291E+03 0.545E+02 -.125E+02 0.408E+02 -.617E+01 0.353E+01 -.158E-02 -.708E-03 0.131E-02 0.250E+03 0.483E+02 0.900E+01 -.291E+03 -.545E+02 -.125E+02 0.408E+02 0.617E+01 0.353E+01 -.158E-02 0.708E-03 0.131E-02 -.250E+03 0.483E+02 -.900E+01 0.291E+03 -.545E+02 0.125E+02 -.408E+02 0.617E+01 -.353E+01 0.158E-02 0.708E-03 -.131E-02 -.265E+03 0.182E+02 0.128E+01 0.311E+03 -.189E+02 -.586E+00 -.467E+02 0.602E+00 -.730E+00 -.370E-02 0.176E-02 0.239E-02 0.265E+03 0.182E+02 -.128E+01 -.311E+03 -.189E+02 0.586E+00 0.467E+02 0.602E+00 0.730E+00 0.370E-02 0.176E-02 -.239E-02 0.265E+03 -.182E+02 -.128E+01 -.311E+03 0.189E+02 0.586E+00 0.467E+02 -.602E+00 0.730E+00 0.370E-02 -.176E-02 -.239E-02 -.265E+03 -.182E+02 0.128E+01 0.311E+03 0.189E+02 -.586E+00 -.467E+02 -.602E+00 -.730E+00 -.370E-02 -.176E-02 0.239E-02 0.144E+01 0.479E-05 -.115E+03 -.148E+02 -.486E-11 0.811E+02 0.133E+02 0.000E+00 0.337E+02 -.477E-02 -.457E-06 0.123E-01 -.144E+01 -.479E-05 0.115E+03 0.148E+02 -.800E-11 -.811E+02 -.133E+02 0.000E+00 -.337E+02 0.477E-02 0.457E-06 -.123E-01 0.286E+01 0.397E-05 -.115E+03 -.842E+01 0.616E-11 0.828E+02 0.555E+01 0.000E+00 0.326E+02 0.271E-02 -.102E-07 -.364E-02 -.286E+01 -.397E-05 0.115E+03 0.842E+01 -.880E-11 -.828E+02 -.555E+01 0.000E+00 -.326E+02 -.271E-02 0.102E-07 0.364E-02 0.228E+02 0.560E+02 0.167E+01 -.269E+02 -.240E+02 -.125E+02 0.414E+01 -.320E+02 0.109E+02 0.102E-02 0.904E-03 -.400E-02 -.228E+02 0.560E+02 -.167E+01 0.269E+02 -.240E+02 0.125E+02 -.414E+01 -.320E+02 -.109E+02 -.102E-02 0.904E-03 0.400E-02 -.228E+02 -.560E+02 -.167E+01 0.269E+02 0.240E+02 0.125E+02 -.414E+01 0.320E+02 -.109E+02 -.102E-02 -.904E-03 0.400E-02 0.228E+02 -.560E+02 0.167E+01 -.269E+02 0.240E+02 -.125E+02 0.414E+01 0.320E+02 0.109E+02 0.102E-02 -.904E-03 -.400E-02 0.172E+02 -.103E+03 0.159E+03 -.516E+02 0.963E+02 -.179E+03 0.345E+02 0.683E+01 0.197E+02 -.358E-03 0.638E-03 0.581E-02 -.172E+02 -.103E+03 -.159E+03 0.516E+02 0.963E+02 0.179E+03 -.345E+02 0.683E+01 -.197E+02 0.358E-03 0.638E-03 -.581E-02 -.172E+02 0.103E+03 -.159E+03 0.516E+02 -.963E+02 0.179E+03 -.345E+02 -.683E+01 -.197E+02 0.358E-03 -.638E-03 -.581E-02 0.172E+02 0.103E+03 0.159E+03 -.516E+02 -.963E+02 -.179E+03 0.345E+02 -.683E+01 0.197E+02 -.358E-03 -.638E-03 0.581E-02 0.245E+02 0.140E+03 0.413E+02 -.607E+02 -.133E+03 -.316E+02 0.363E+02 -.741E+01 -.968E+01 0.878E-02 0.134E-01 -.211E-01 -.245E+02 0.140E+03 -.413E+02 0.607E+02 -.133E+03 0.316E+02 -.363E+02 -.741E+01 0.968E+01 -.878E-02 0.134E-01 0.211E-01 -.245E+02 -.140E+03 -.413E+02 0.607E+02 0.133E+03 0.316E+02 -.363E+02 0.741E+01 0.968E+01 -.878E-02 -.134E-01 0.211E-01 0.245E+02 -.140E+03 0.413E+02 -.607E+02 0.133E+03 -.316E+02 0.363E+02 0.741E+01 -.968E+01 0.878E-02 -.134E-01 -.211E-01 -.171E+02 0.364E+02 -.281E+02 0.379E+02 -.142E+02 0.404E+02 -.208E+02 -.222E+02 -.123E+02 -.974E-03 0.341E-02 0.405E-02 0.171E+02 0.364E+02 0.281E+02 -.379E+02 -.142E+02 -.404E+02 0.208E+02 -.222E+02 0.123E+02 0.974E-03 0.341E-02 -.405E-02 0.171E+02 -.364E+02 0.281E+02 -.379E+02 0.142E+02 -.404E+02 0.208E+02 0.222E+02 0.123E+02 0.974E-03 -.341E-02 -.405E-02 -.171E+02 -.364E+02 -.281E+02 0.379E+02 0.142E+02 0.404E+02 -.208E+02 0.222E+02 -.123E+02 -.974E-03 -.341E-02 0.405E-02 0.284E+02 0.374E-05 -.535E+02 -.567E+02 0.760E-12 0.310E+02 0.283E+02 0.000E+00 0.225E+02 0.710E-02 -.774E-07 -.147E-01 -.284E+02 -.374E-05 0.535E+02 0.567E+02 -.429E-12 -.310E+02 -.283E+02 0.000E+00 -.225E+02 -.710E-02 0.774E-07 0.147E-01 -.705E+02 0.232E-05 -.385E+02 0.783E+02 -.646E-13 0.402E+02 -.784E+01 0.000E+00 -.168E+01 0.150E-03 -.887E-07 0.140E-02 0.705E+02 -.232E-05 0.385E+02 -.783E+02 -.745E-12 -.402E+02 0.784E+01 0.000E+00 0.168E+01 -.150E-03 0.887E-07 -.140E-02 0.350E+02 0.320E-06 -.890E+02 -.393E+02 -.299E-12 0.963E+02 0.428E+01 0.000E+00 -.729E+01 0.287E-03 -.590E-07 0.105E-02 -.350E+02 -.320E-06 0.890E+02 0.393E+02 -.173E-11 -.963E+02 -.428E+01 0.000E+00 0.729E+01 -.287E-03 0.590E-07 -.105E-02 -.535E+02 0.586E-05 -.382E+02 0.603E+02 0.759E-12 0.408E+02 -.685E+01 -.847E-21 -.255E+01 -.652E-03 0.864E-09 -.959E-03 0.535E+02 -.586E-05 0.382E+02 -.603E+02 -.971E-12 -.408E+02 0.685E+01 0.847E-21 0.255E+01 0.652E-03 -.863E-09 0.959E-03 0.458E+02 0.447E-06 -.918E+02 -.508E+02 0.181E-11 0.986E+02 0.496E+01 0.212E-21 -.681E+01 0.230E-03 -.510E-08 -.741E-03 -.458E+02 -.447E-06 0.918E+02 0.508E+02 -.236E-11 -.986E+02 -.496E+01 -.212E-21 0.681E+01 -.230E-03 0.510E-08 0.741E-03 -.366E+02 0.273E+02 -.480E+02 0.410E+02 -.293E+02 0.532E+02 -.444E+01 0.190E+01 -.509E+01 -.313E-04 0.127E-03 -.863E-03 0.366E+02 0.273E+02 0.480E+02 -.410E+02 -.293E+02 -.532E+02 0.444E+01 0.190E+01 0.509E+01 0.312E-04 0.127E-03 0.863E-03 0.366E+02 -.273E+02 0.480E+02 -.410E+02 0.293E+02 -.532E+02 0.444E+01 -.190E+01 0.509E+01 0.313E-04 -.127E-03 0.863E-03 -.366E+02 -.273E+02 -.480E+02 0.410E+02 0.293E+02 0.532E+02 -.444E+01 -.190E+01 -.509E+01 -.312E-04 -.127E-03 -.863E-03 0.420E+02 0.661E+02 0.177E+02 -.464E+02 -.723E+02 -.193E+02 0.439E+01 0.613E+01 0.159E+01 -.209E-03 0.592E-04 -.528E-03 -.420E+02 0.661E+02 -.177E+02 0.464E+02 -.723E+02 0.193E+02 -.439E+01 0.613E+01 -.159E+01 0.209E-03 0.593E-04 0.528E-03 -.420E+02 -.661E+02 -.177E+02 0.464E+02 0.723E+02 0.193E+02 -.439E+01 -.613E+01 -.159E+01 0.209E-03 -.592E-04 0.528E-03 0.420E+02 -.661E+02 0.177E+02 -.464E+02 0.723E+02 -.193E+02 0.439E+01 -.613E+01 0.159E+01 -.209E-03 -.593E-04 -.528E-03 -.629E+02 -.185E+02 0.446E+02 0.699E+02 0.183E+02 -.480E+02 -.701E+01 0.254E+00 0.330E+01 0.408E-04 0.202E-03 0.240E-03 0.629E+02 -.185E+02 -.446E+02 -.699E+02 0.183E+02 0.480E+02 0.701E+01 0.254E+00 -.330E+01 -.408E-04 0.202E-03 -.240E-03 0.629E+02 0.185E+02 -.446E+02 -.699E+02 -.183E+02 0.480E+02 0.701E+01 -.254E+00 -.330E+01 -.408E-04 -.202E-03 -.240E-03 -.629E+02 0.185E+02 0.446E+02 0.699E+02 -.183E+02 -.480E+02 -.701E+01 -.254E+00 0.330E+01 0.408E-04 -.202E-03 0.240E-03 -.170E+02 -.446E+02 -.235E+02 0.180E+02 0.481E+02 0.304E+02 -.104E+01 -.351E+01 -.692E+01 -.242E-03 0.183E-03 0.763E-03 0.170E+02 -.446E+02 0.235E+02 -.180E+02 0.481E+02 -.304E+02 0.104E+01 -.351E+01 0.692E+01 0.242E-03 0.183E-03 -.763E-03 0.170E+02 0.446E+02 0.235E+02 -.180E+02 -.481E+02 -.304E+02 0.104E+01 0.351E+01 0.692E+01 0.242E-03 -.183E-03 -.763E-03 -.170E+02 0.446E+02 -.235E+02 0.180E+02 -.481E+02 0.304E+02 -.104E+01 0.351E+01 -.692E+01 -.242E-03 -.183E-03 0.763E-03 -.379E+02 0.158E+02 0.603E+02 0.415E+02 -.136E+02 -.672E+02 -.364E+01 -.231E+01 0.693E+01 0.109E-03 0.605E-03 -.882E-03 0.379E+02 0.158E+02 -.603E+02 -.415E+02 -.136E+02 0.672E+02 0.364E+01 -.231E+01 -.693E+01 -.109E-03 0.605E-03 0.882E-03 0.379E+02 -.158E+02 -.603E+02 -.415E+02 0.136E+02 0.672E+02 0.364E+01 0.231E+01 -.693E+01 -.109E-03 -.605E-03 0.882E-03 -.379E+02 -.158E+02 0.603E+02 0.415E+02 0.136E+02 -.672E+02 -.364E+01 0.231E+01 0.693E+01 0.109E-03 -.605E-03 -.882E-03 -.449E+02 0.636E+02 -.177E+02 0.495E+02 -.690E+02 0.215E+02 -.468E+01 0.544E+01 -.387E+01 0.126E-02 -.434E-03 -.121E-02 0.449E+02 0.636E+02 0.177E+02 -.495E+02 -.690E+02 -.215E+02 0.468E+01 0.544E+01 0.387E+01 -.126E-02 -.434E-03 0.121E-02 0.449E+02 -.636E+02 0.177E+02 -.495E+02 0.690E+02 -.215E+02 0.468E+01 -.544E+01 0.387E+01 -.126E-02 0.434E-03 0.121E-02 -.449E+02 -.636E+02 -.177E+02 0.495E+02 0.690E+02 0.215E+02 -.468E+01 -.544E+01 -.387E+01 0.126E-02 0.434E-03 -.121E-02 -.125E+01 0.806E+02 -.493E+01 0.181E+01 -.883E+02 0.458E+01 -.613E+00 0.766E+01 0.336E+00 0.839E-05 0.324E-03 0.798E-03 0.125E+01 0.806E+02 0.493E+01 -.181E+01 -.883E+02 -.458E+01 0.613E+00 0.766E+01 -.336E+00 -.835E-05 0.324E-03 -.798E-03 0.125E+01 -.806E+02 0.493E+01 -.181E+01 0.883E+02 -.458E+01 0.613E+00 -.766E+01 -.336E+00 -.839E-05 -.324E-03 -.798E-03 -.125E+01 -.806E+02 -.493E+01 0.181E+01 0.883E+02 0.458E+01 -.613E+00 -.766E+01 0.336E+00 0.835E-05 -.324E-03 0.798E-03 0.436E+02 -.104E+02 0.221E+02 -.501E+02 0.121E+02 -.261E+02 0.651E+01 -.171E+01 0.395E+01 0.143E-03 0.146E-03 0.961E-03 -.436E+02 -.104E+02 -.221E+02 0.501E+02 0.121E+02 0.261E+02 -.651E+01 -.171E+01 -.395E+01 -.143E-03 0.146E-03 -.962E-03 -.436E+02 0.104E+02 -.221E+02 0.501E+02 -.121E+02 0.261E+02 -.651E+01 0.171E+01 -.395E+01 -.143E-03 -.146E-03 -.961E-03 0.436E+02 0.104E+02 0.221E+02 -.501E+02 -.121E+02 -.261E+02 0.651E+01 0.171E+01 0.395E+01 0.143E-03 -.146E-03 0.962E-03 -.590E+02 -.222E-05 0.178E+02 0.659E+02 -.208E-12 -.204E+02 -.690E+01 0.000E+00 0.265E+01 -.994E-03 0.357E-08 -.772E-03 0.590E+02 0.222E-05 -.178E+02 -.659E+02 0.282E-12 0.204E+02 0.690E+01 0.000E+00 -.265E+01 0.994E-03 -.357E-08 0.772E-03 0.123E+02 0.321E-06 -.802E+02 -.127E+02 0.425E-12 0.884E+02 0.352E+00 -.424E-21 -.812E+01 -.170E-03 -.372E-07 0.150E-03 -.123E+02 -.321E-06 0.802E+02 0.127E+02 0.352E-12 -.884E+02 -.352E+00 0.424E-21 0.812E+01 0.170E-03 0.372E-07 -.150E-03 ----------------------------------------------------------------------------------------------- -.234E-09 -.121E-09 0.344E-09 -.639E-12 -.270E-12 -.227E-12 0.427E-13 0.000E+00 0.000E+00 -.228E-10 -.195E-10 -.562E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34018 0.00000 3.84906 0.026637 0.000000 0.001996 5.49606 0.00000 5.48515 -0.026637 0.000000 -0.001996 2.97744 0.00000 8.89714 -0.025212 0.000000 0.026520 15.85880 0.00000 0.43707 0.025212 0.000000 -0.026520 22.82251 4.93711 7.81837 -0.007893 -0.002865 0.002139 15.71581 4.93711 1.40074 0.007893 -0.002865 -0.002139 5.86477 3.07834 1.45829 0.007893 0.002865 -0.002139 12.97147 3.07834 7.87592 -0.007893 0.002865 0.002139 9.41812 0.00000 4.66711 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.49260 4.00773 4.69588 -0.000000 0.000000 0.000000 14.34364 4.00773 4.63833 -0.000000 0.000000 -0.000000 19.51428 4.00666 2.17511 0.014266 -0.039484 0.011503 19.02405 4.00666 7.04400 -0.014266 -0.039484 -0.011503 9.17301 4.00879 7.10155 -0.014266 0.039484 -0.011503 9.66323 4.00879 2.23266 0.014266 0.039484 0.011503 21.14842 5.30134 4.77197 -0.022342 -0.050513 0.016441 17.38990 5.30134 4.44715 0.022342 -0.050513 -0.016441 7.53886 2.71412 4.50470 0.022342 0.050513 -0.016441 11.29738 2.71412 4.82951 -0.022342 0.050513 0.016441 16.89979 2.72843 9.21495 0.037319 0.027724 -0.032570 21.63854 2.72843 0.00416 -0.037319 0.027724 0.032570 11.78750 5.28703 0.06171 -0.037319 -0.027724 0.032570 7.04875 5.28703 9.27250 0.037319 -0.027724 -0.032570 3.77341 0.00000 2.68366 0.010336 0.000000 -0.012580 15.06283 0.00000 6.65055 -0.010336 0.000000 0.012580 2.20122 0.00000 5.90931 -0.032411 0.000000 -0.013053 16.63503 0.00000 3.42491 0.032411 0.000000 0.013053 23.19284 6.24332 1.11898 -0.016229 -0.006086 -0.020604 15.34549 6.24332 8.10014 0.016229 -0.006086 0.020604 5.49445 1.77214 8.15769 0.016229 0.006086 0.020604 13.34180 1.77214 1.17653 -0.016229 0.006086 -0.020604 20.29443 3.84104 8.58935 0.028808 0.005635 0.006872 18.24389 3.84104 0.62977 -0.028808 0.005635 -0.006872 8.39285 4.17442 0.68731 -0.028808 -0.005635 -0.006872 10.44339 4.17442 8.64690 0.028808 -0.005635 0.006872 20.71920 4.16933 3.91150 -0.009959 -0.005374 -0.031043 17.81912 4.16933 5.30762 0.009959 -0.005374 0.031043 7.96808 3.84613 5.36517 0.009959 0.005374 0.031043 10.86816 3.84613 3.96905 -0.009959 0.005374 -0.031043 20.57692 5.14643 6.12069 -0.012857 0.053721 0.008252 17.96141 5.14643 3.09842 0.012857 0.053721 -0.008252 8.11037 2.86903 3.15597 0.012857 -0.053721 -0.008252 10.72588 2.86903 6.17824 -0.012857 -0.053721 0.008252 20.70697 6.59651 4.14956 0.024230 -0.016237 0.024886 17.83136 6.59651 5.06955 -0.024230 -0.016237 -0.024886 7.98032 1.41894 5.12710 -0.024230 0.016237 -0.024886 10.85593 1.41894 4.20711 0.024230 0.016237 0.024886 20.26516 1.43024 8.91268 0.028458 0.011208 0.013314 18.27317 1.43024 0.30643 -0.028458 0.011208 -0.013314 8.42213 6.58521 0.36398 -0.028458 -0.011208 -0.013314 10.41412 6.58521 8.97023 0.028458 -0.011208 0.013314 21.11293 2.95152 1.38996 0.020038 0.010058 0.042853 17.42540 2.95152 7.82916 -0.020038 0.010058 -0.042853 7.57436 5.06393 7.88671 -0.020038 -0.010058 -0.042853 11.26189 5.06393 1.44751 0.020038 -0.010058 0.042853 22.63396 5.36182 4.86135 0.007768 0.030747 -0.022346 15.90436 5.36182 4.35777 -0.007768 0.030747 0.022346 6.05332 2.65363 4.41531 -0.007768 -0.030747 0.022346 12.78292 2.65363 4.91890 0.007768 -0.030747 -0.022346 3.40960 2.70280 0.13521 -0.039641 -0.031966 -0.002237 15.42665 2.70280 9.19900 0.039641 -0.031966 0.002237 25.27769 5.31265 9.14145 0.039641 0.031966 0.002237 13.26064 5.31265 0.07766 -0.039641 0.031966 -0.002237 0.62479 0.00000 1.99267 0.021210 0.000000 0.004994 18.21145 0.00000 7.34154 -0.021210 0.000000 -0.004994 9.96323 0.00000 6.62545 0.006579 0.000000 0.008798 8.87302 0.00000 2.70876 -0.006579 0.000000 -0.008798 3.62400 2.74778 6.09422 -0.010523 0.008036 -0.015901 15.21225 2.74778 3.24000 0.010523 0.008036 0.015901 25.06329 5.26767 3.18245 0.010523 -0.008036 0.015901 13.47504 5.26767 6.03667 -0.010523 -0.008036 -0.015901 20.22296 5.84324 1.52878 0.002677 -0.050645 0.027599 18.31537 5.84324 7.69033 -0.002677 -0.050645 -0.027599 8.46433 2.17222 7.74788 -0.002677 0.050645 -0.027599 10.37191 2.17222 1.58633 0.002677 0.050645 0.027599 19.76927 2.34468 6.02589 0.034694 0.036166 0.017985 18.76905 2.34468 3.19323 -0.034694 0.036166 -0.017985 8.91801 5.67077 3.25078 -0.034694 -0.036166 -0.017985 9.91823 5.67077 6.08344 0.034694 -0.036166 0.017985 3.58194 3.01052 3.17707 -0.003092 -0.008100 -0.004810 15.25430 3.01052 6.15714 0.003092 -0.008100 0.004810 25.10534 5.00494 6.09959 0.003092 0.008100 0.004810 13.43298 5.00494 3.11953 -0.003092 0.008100 -0.004810 12.29494 0.00000 7.78208 -0.001995 0.000000 0.025704 6.54130 0.00000 1.55214 0.001995 0.000000 -0.025704 1.58218 0.00000 2.21653 -0.022503 0.000000 0.015008 17.25406 0.00000 7.11768 0.022503 0.000000 -0.015008 0.14509 0.00000 2.83730 -0.022357 0.000000 -0.031507 18.69115 0.00000 6.49692 0.022357 0.000000 0.031507 10.89490 0.00000 6.98882 0.000416 0.000000 -0.029871 7.94135 0.00000 2.34539 -0.000416 0.000000 0.029871 9.39540 0.00000 7.41470 -0.013946 0.000000 -0.018360 9.44084 0.00000 1.91951 0.013946 0.000000 0.018360 4.25519 2.45293 6.82090 -0.010906 -0.011209 0.020491 14.58105 2.45293 2.51331 0.010906 -0.011209 -0.020491 24.43209 5.56253 2.45577 0.010906 0.011209 -0.020491 14.10623 5.56253 6.76335 -0.010906 0.011209 0.020491 3.07281 1.94875 5.89831 0.002219 0.001427 -0.008737 15.76343 1.94875 3.43591 -0.002219 0.001427 0.008737 25.61447 6.06671 3.37836 -0.002219 -0.001427 0.008737 12.92385 6.06671 5.84076 0.002219 -0.001427 -0.008737 21.12916 5.81415 1.12966 -0.016966 -0.003538 -0.023630 17.40916 5.81415 8.08946 0.016966 -0.003538 0.023630 7.55812 2.20131 8.14701 0.016966 0.003538 0.023630 11.27812 2.20131 1.18720 -0.016966 0.003538 -0.023630 20.37728 6.28261 2.40126 -0.002676 0.007815 -0.031799 18.16105 6.28261 6.81786 0.002676 0.007815 0.031799 8.31001 1.73285 6.87540 0.002676 -0.007815 0.031799 10.52624 1.73285 2.45881 -0.002676 -0.007815 -0.031799 20.22879 2.61281 5.20028 0.002634 -0.036044 0.025179 18.30953 2.61281 4.01884 -0.002634 -0.036044 -0.025179 8.45849 5.40265 4.07638 -0.002634 0.036044 -0.025179 10.37775 5.40265 5.25783 0.002634 0.036044 0.025179 20.35144 1.69624 6.47706 -0.019454 0.022830 -0.064038 18.18688 1.69624 2.74206 0.019454 0.022830 0.064038 8.33584 6.31922 2.79961 0.019454 -0.022830 0.064038 10.50040 6.31922 6.53461 -0.019454 -0.022830 -0.064038 3.65282 2.02443 3.12781 -0.016337 -0.006702 -0.005318 15.18342 2.02443 6.20641 0.016337 -0.006702 0.005318 25.03446 5.99103 6.14886 0.016337 0.006702 0.005318 13.50386 5.99103 3.07026 -0.016337 0.006702 -0.005318 22.45532 3.21472 2.55843 -0.004343 -0.021420 0.003861 16.08301 3.21472 6.66068 0.004343 -0.021420 -0.003861 6.23197 4.80073 6.71823 0.004343 0.021420 -0.003861 12.60428 4.80073 2.61598 -0.004343 0.021420 0.003861 13.23518 0.00000 7.45610 0.001150 0.000000 0.045200 5.60106 0.00000 1.87811 -0.001150 0.000000 -0.045200 12.28352 0.00000 8.76321 0.002574 0.000000 0.012360 6.55272 0.00000 0.57100 -0.002574 0.000000 -0.012360 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2770384188 eV energy without entropy= -689.2770384188 energy(sigma->0) = -689.27703842 d Force = 0.3478997E-02[ 0.251E-02, 0.444E-02] d Energy = 0.3715949E-02-0.237E-03 d Force =-0.6487662E+01[-0.649E+01,-0.649E+01] d Ewald =-0.5791685E+01-0.696E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003716 1 .order -0.003745 -0.004731 -0.002758 (g-gl).g = 0.160E-01 g.g = 0.204E-01 gl.gl = 0.390E-01 g(Force) = 0.193E-01 g(Stress)= 0.113E-02 ortho = 0.254E-02 gamma = 0.41062 trial = 0.22053 opt step = 0.52883 (harmonic = 0.52883) maximal distance =0.02606028 next E = -689.278995 (d E = -0.00567) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3104224E-02 (-0.3060299E+00) number of electron 559.9999999 magnetization augmentation part 35.1232127 magnetization free energy = -0.676656998881E+03 energy without entropy= -0.676656998881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6136331E-02 (-0.6748106E-02) number of electron 559.9999999 magnetization augmentation part 35.1243892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9145 0.9145 free energy = -0.676663135212E+03 energy without entropy= -0.676663135212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2295839E-03 (-0.1284724E-03) number of electron 559.9999999 magnetization augmentation part 35.1258258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5633 1.0127 2.1138 free energy = -0.676662905628E+03 energy without entropy= -0.676662905628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8518902E-05 (-0.1107781E-03) number of electron 559.9999999 magnetization augmentation part 35.1267687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 2.3274 0.9173 0.9173 free energy = -0.676662914147E+03 energy without entropy= -0.676662914147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4196845E-06 (-0.1847330E-04) number of electron 559.9999999 magnetization augmentation part 35.1262042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 2.5243 1.0767 1.0767 0.7767 free energy = -0.676662914567E+03 energy without entropy= -0.676662914567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.1829474E-05 (-0.4891604E-05) number of electron 559.9999999 magnetization augmentation part 35.1262042 magnetization free energy = -0.676662912737E+03 energy without entropy= -0.676662912737E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3425 2 -35.3425 3 -34.8540 4 -34.8540 5 -34.8072 6 -34.8072 7 -34.8072 8 -34.8072 9 -38.9829 10 -38.8148 11 -38.8751 12 -38.8751 13 -38.8584 14 -38.8584 15 -38.8584 16 -38.8584 17 -95.1106 18 -95.1106 19 -95.1106 20 -95.1106 21 -94.6191 22 -94.6191 23 -94.6191 24 -94.6191 25 -93.7875 26 -93.7875 27 -93.3769 28 -93.3769 29 -93.1345 30 -93.1345 31 -93.1345 32 -93.1345 33 -74.2300 34 -74.2300 35 -74.2300 36 -74.2300 37 -74.6567 38 -74.6567 39 -74.6567 40 -74.6567 41 -74.5624 42 -74.5624 43 -74.5624 44 -74.5624 45 -74.8048 46 -74.8048 47 -74.8048 48 -74.8048 49 -74.2608 50 -74.2608 51 -74.2608 52 -74.2608 53 -74.3136 54 -74.3136 55 -74.3136 56 -74.3136 57 -74.6872 58 -74.6872 59 -74.6872 60 -74.6872 61 -73.9638 62 -73.9638 63 -73.9638 64 -73.9638 65 -74.9641 66 -74.9641 67 -74.7538 68 -74.7538 69 -75.0140 70 -75.0140 71 -75.0140 72 -75.0140 73 -74.6578 74 -74.6578 75 -74.6578 76 -74.6578 77 -75.1857 78 -75.1857 79 -75.1857 80 -75.1857 81 -74.9463 82 -74.9463 83 -74.9463 84 -74.9463 85 -75.0410 86 -75.0410 87 -38.5029 88 -38.5029 89 -38.9175 90 -38.9175 91 -37.9100 92 -37.9100 93 -38.8041 94 -38.8041 95 -38.1203 96 -38.1202 97 -38.1203 98 -38.1202 99 -38.5337 100 -38.5338 101 -38.5337 102 -38.5338 103 -38.0206 104 -38.0207 105 -38.0206 106 -38.0207 107 -38.2993 108 -38.2994 109 -38.2993 110 -38.2994 111 -38.7702 112 -38.7702 113 -38.7702 114 -38.7702 115 -38.7553 116 -38.7553 117 -38.7553 118 -38.7553 119 -38.4451 120 -38.4451 121 -38.4451 122 -38.4451 123 -38.2053 124 -38.2053 125 -38.2053 126 -38.2053 127 -38.4793 128 -38.4793 129 -38.7336 130 -38.7336 E-fermi : -0.0489 XC(G=0): -8.6503 alpha+bet : -7.9002 Fermi energy: -0.0489239627 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0656 2.00000 2 -28.0656 2.00000 3 -27.6002 2.00000 4 -27.6000 2.00000 5 -27.5471 2.00000 6 -27.5470 2.00000 7 -27.5402 2.00000 8 -27.5402 2.00000 9 -23.5634 2.00000 10 -23.5537 2.00000 11 -23.4905 2.00000 12 -23.4872 2.00000 13 -23.0715 2.00000 14 -23.0663 2.00000 15 -23.0146 2.00000 16 -23.0099 2.00000 17 -19.9744 2.00000 18 -19.9562 2.00000 19 -19.8532 2.00000 20 -19.8454 2.00000 21 -19.8208 2.00000 22 -19.8008 2.00000 23 -19.7802 2.00000 24 -19.7750 2.00000 25 -19.6504 2.00000 26 -19.6487 2.00000 27 -19.6381 2.00000 28 -19.6330 2.00000 29 -19.6282 2.00000 30 -19.6135 2.00000 31 -19.5800 2.00000 32 -19.5734 2.00000 33 -19.5538 2.00000 34 -19.5434 2.00000 35 -19.5285 2.00000 36 -19.4976 2.00000 37 -19.3725 2.00000 38 -19.3563 2.00000 39 -19.3134 2.00000 40 -19.3121 2.00000 41 -19.2915 2.00000 42 -19.2890 2.00000 43 -19.2513 2.00000 44 -19.2432 2.00000 45 -19.2346 2.00000 46 -19.2163 2.00000 47 -19.1866 2.00000 48 -19.1831 2.00000 49 -19.1325 2.00000 50 -19.1245 2.00000 51 -18.9204 2.00000 52 -18.8783 2.00000 53 -18.8623 2.00000 54 -18.8533 2.00000 55 -18.8442 2.00000 56 -18.8202 2.00000 57 -18.8046 2.00000 58 -18.8043 2.00000 59 -18.7483 2.00000 60 -18.7344 2.00000 61 -18.6958 2.00000 62 -18.6797 2.00000 63 -13.4630 2.00000 64 -13.4616 2.00000 65 -12.9857 2.00000 66 -12.9855 2.00000 67 -12.9112 2.00000 68 -12.9093 2.00000 69 -12.7719 2.00000 70 -12.7695 2.00000 71 -11.5818 2.00000 72 -11.5816 2.00000 73 -11.5695 2.00000 74 -11.5672 2.00000 75 -11.5341 2.00000 76 -11.5339 2.00000 77 -11.1554 2.00000 78 -11.1454 2.00000 79 -11.1431 2.00000 80 -11.1332 2.00000 81 -11.1198 2.00000 82 -11.1152 2.00000 83 -11.1091 2.00000 84 -11.1006 2.00000 85 -11.0907 2.00000 86 -11.0854 2.00000 87 -11.0684 2.00000 88 -11.0640 2.00000 89 -11.0423 2.00000 90 -11.0398 2.00000 91 -11.0389 2.00000 92 -11.0364 2.00000 93 -11.0278 2.00000 94 -11.0260 2.00000 95 -9.5841 2.00000 96 -9.3987 2.00000 97 -9.3532 2.00000 98 -9.1782 2.00000 99 -8.9859 2.00000 100 -8.7485 2.00000 101 -8.7462 2.00000 102 -8.6185 2.00000 103 -8.0980 2.00000 104 -8.0000 2.00000 105 -7.7868 2.00000 106 -7.7684 2.00000 107 -7.7458 2.00000 108 -7.7322 2.00000 109 -7.6830 2.00000 110 -7.6354 2.00000 111 -7.5349 2.00000 112 -7.5337 2.00000 113 -7.5148 2.00000 114 -7.4953 2.00000 115 -7.4810 2.00000 116 -7.4400 2.00000 117 -7.4064 2.00000 118 -7.4011 2.00000 119 -7.3959 2.00000 120 -7.2979 2.00000 121 -7.2718 2.00000 122 -7.2343 2.00000 123 -7.1511 2.00000 124 -7.1153 2.00000 125 -7.0580 2.00000 126 -7.0027 2.00000 127 -6.9759 2.00000 128 -6.8377 2.00000 129 -6.8354 2.00000 130 -6.7396 2.00000 131 -6.6885 2.00000 132 -6.6865 2.00000 133 -6.6670 2.00000 134 -6.6169 2.00000 135 -6.5712 2.00000 136 -6.5605 2.00000 137 -6.4223 2.00000 138 -6.3616 2.00000 139 -6.2720 2.00000 140 -6.2593 2.00000 141 -6.2365 2.00000 142 -6.1273 2.00000 143 -6.1139 2.00000 144 -6.1052 2.00000 145 -5.9100 2.00000 146 -5.9015 2.00000 147 -5.7261 2.00000 148 -5.6830 2.00000 149 -5.4208 2.00000 150 -5.3793 2.00000 151 -5.2248 2.00000 152 -5.1996 2.00000 153 -5.0033 2.00000 154 -4.9196 2.00000 155 -4.9133 2.00000 156 -4.7752 2.00000 157 -4.7456 2.00000 158 -4.7399 2.00000 159 -4.6590 2.00000 160 -4.6065 2.00000 161 -4.5665 2.00000 162 -4.5310 2.00000 163 -4.4929 2.00000 164 -4.4737 2.00000 165 -4.3506 2.00000 166 -4.3363 2.00000 167 -4.1632 2.00000 168 -4.1476 2.00000 169 -3.8969 2.00000 170 -3.7965 2.00000 171 -3.7830 2.00000 172 -3.7692 2.00000 173 -3.7073 2.00000 174 -3.6738 2.00000 175 -3.6024 2.00000 176 -3.5419 2.00000 177 -3.4991 2.00000 178 -3.4705 2.00000 179 -3.4591 2.00000 180 -3.3982 2.00000 181 -3.3300 2.00000 182 -3.2766 2.00000 183 -3.2560 2.00000 184 -3.2547 2.00000 185 -3.2351 2.00000 186 -3.2234 2.00000 187 -3.1748 2.00000 188 -3.1727 2.00000 189 -3.1048 2.00000 190 -3.1046 2.00000 191 -3.1002 2.00000 192 -3.0127 2.00000 193 -2.9693 2.00000 194 -2.9658 2.00000 195 -2.8942 2.00000 196 -2.8627 2.00000 197 -2.8420 2.00000 198 -2.8280 2.00000 199 -2.7905 2.00000 200 -2.7471 2.00000 201 -2.7420 2.00000 202 -2.7285 2.00000 203 -2.5619 2.00000 204 -2.5240 2.00000 205 -2.5229 2.00000 206 -2.4873 2.00000 207 -2.4861 2.00000 208 -2.4754 2.00000 209 -2.3813 2.00000 210 -2.3495 2.00000 211 -2.3279 2.00000 212 -2.3106 2.00000 213 -2.2755 2.00000 214 -2.2741 2.00000 215 -2.2381 2.00000 216 -2.2237 2.00000 217 -2.1634 2.00000 218 -2.1305 2.00000 219 -2.0268 2.00000 220 -1.9748 2.00000 221 -1.9621 2.00000 222 -1.9485 2.00000 223 -1.8717 2.00000 224 -1.8043 2.00000 225 -1.7900 2.00000 226 -1.7863 2.00000 227 -1.7489 2.00000 228 -1.7049 2.00000 229 -1.6247 2.00000 230 -1.6216 2.00000 231 -1.5846 2.00000 232 -1.5609 2.00000 233 -1.5391 2.00000 234 -1.5342 2.00000 235 -1.4255 2.00000 236 -1.4003 2.00000 237 -1.3866 2.00000 238 -1.3257 2.00000 239 -1.3132 2.00000 240 -1.3018 2.00000 241 -1.2954 2.00000 242 -1.2875 2.00000 243 -1.2648 2.00000 244 -1.2463 2.00000 245 -1.2434 2.00000 246 -1.1959 2.00000 247 -1.1888 2.00000 248 -1.1696 2.00000 249 -1.1355 2.00000 250 -1.1243 2.00000 251 -1.1093 2.00000 252 -1.0630 2.00000 253 -1.0348 2.00000 254 -1.0343 2.00000 255 -1.0122 2.00000 256 -0.9782 2.00000 257 -0.9699 2.00000 258 -0.9297 2.00000 259 -0.9036 2.00000 260 -0.8934 2.00000 261 -0.8931 2.00000 262 -0.8902 2.00000 263 -0.8584 2.00000 264 -0.8520 2.00000 265 -0.8353 2.00000 266 -0.8211 2.00000 267 -0.7876 2.00000 268 -0.7410 2.00000 269 -0.6902 2.00000 270 -0.6758 2.00000 271 -0.6591 2.00000 272 -0.6421 2.00000 273 -0.6289 2.00000 274 -0.6179 2.00000 275 -0.5639 2.00000 276 -0.5462 2.00000 277 -0.4870 2.00000 278 -0.4815 2.00000 279 -0.3779 2.00000 280 -0.3457 2.00000 281 4.6606 0.00000 282 5.8008 0.00000 283 5.9587 0.00000 284 6.3432 0.00000 285 6.3939 0.00000 286 6.5717 0.00000 287 6.5803 0.00000 288 6.6939 0.00000 289 6.8575 0.00000 290 6.9176 0.00000 291 7.1467 0.00000 292 7.1521 0.00000 293 7.1683 0.00000 294 7.2362 0.00000 295 7.3060 0.00000 296 7.3433 0.00000 297 7.3548 0.00000 298 7.3723 0.00000 299 7.6883 0.00000 300 7.7160 0.00000 301 7.7309 0.00000 302 7.7386 0.00000 303 7.7474 0.00000 304 7.7585 0.00000 305 7.7860 0.00000 306 7.8500 0.00000 307 7.8837 0.00000 308 7.8877 0.00000 309 7.9281 0.00000 310 7.9371 0.00000 311 7.9702 0.00000 312 7.9824 0.00000 313 8.0073 0.00000 314 8.0427 0.00000 315 8.0975 0.00000 316 8.1095 0.00000 317 8.1289 0.00000 318 8.1573 0.00000 319 8.1904 0.00000 320 8.2092 0.00000 321 8.2600 0.00000 322 8.2756 0.00000 323 8.3235 0.00000 324 8.4046 0.00000 325 8.4221 0.00000 326 8.4338 0.00000 327 8.4401 0.00000 328 8.4412 0.00000 329 8.5473 0.00000 330 8.5478 0.00000 331 8.6316 0.00000 332 8.6406 0.00000 333 8.6783 0.00000 334 8.6901 0.00000 335 8.7359 0.00000 336 8.7832 0.00000 337 8.8318 0.00000 338 8.8478 0.00000 339 8.9119 0.00000 340 8.9456 0.00000 341 8.9480 0.00000 342 8.9486 0.00000 343 8.9963 0.00000 344 9.0138 0.00000 345 9.0514 0.00000 346 9.1182 0.00000 347 9.1397 0.00000 348 9.1445 0.00000 349 9.1812 0.00000 350 9.2069 0.00000 351 9.2154 0.00000 352 9.2856 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0656 2.00000 2 -28.0656 2.00000 3 -27.6001 2.00000 4 -27.6001 2.00000 5 -27.5471 2.00000 6 -27.5471 2.00000 7 -27.5402 2.00000 8 -27.5402 2.00000 9 -23.5626 2.00000 10 -23.5545 2.00000 11 -23.4913 2.00000 12 -23.4863 2.00000 13 -23.0721 2.00000 14 -23.0657 2.00000 15 -23.0140 2.00000 16 -23.0105 2.00000 17 -19.9725 2.00000 18 -19.9586 2.00000 19 -19.8519 2.00000 20 -19.8404 2.00000 21 -19.8280 2.00000 22 -19.7986 2.00000 23 -19.7783 2.00000 24 -19.7779 2.00000 25 -19.6511 2.00000 26 -19.6439 2.00000 27 -19.6418 2.00000 28 -19.6310 2.00000 29 -19.6281 2.00000 30 -19.6139 2.00000 31 -19.5863 2.00000 32 -19.5750 2.00000 33 -19.5492 2.00000 34 -19.5393 2.00000 35 -19.5322 2.00000 36 -19.4968 2.00000 37 -19.3716 2.00000 38 -19.3569 2.00000 39 -19.3170 2.00000 40 -19.3074 2.00000 41 -19.2916 2.00000 42 -19.2904 2.00000 43 -19.2471 2.00000 44 -19.2417 2.00000 45 -19.2400 2.00000 46 -19.2191 2.00000 47 -19.1855 2.00000 48 -19.1803 2.00000 49 -19.1294 2.00000 50 -19.1286 2.00000 51 -18.9203 2.00000 52 -18.8789 2.00000 53 -18.8622 2.00000 54 -18.8537 2.00000 55 -18.8445 2.00000 56 -18.8195 2.00000 57 -18.8047 2.00000 58 -18.8037 2.00000 59 -18.7483 2.00000 60 -18.7345 2.00000 61 -18.6961 2.00000 62 -18.6797 2.00000 63 -13.4624 2.00000 64 -13.4622 2.00000 65 -12.9864 2.00000 66 -12.9847 2.00000 67 -12.9106 2.00000 68 -12.9101 2.00000 69 -12.7708 2.00000 70 -12.7703 2.00000 71 -11.5822 2.00000 72 -11.5816 2.00000 73 -11.5688 2.00000 74 -11.5679 2.00000 75 -11.5341 2.00000 76 -11.5339 2.00000 77 -11.1523 2.00000 78 -11.1522 2.00000 79 -11.1379 2.00000 80 -11.1374 2.00000 81 -11.1124 2.00000 82 -11.1120 2.00000 83 -11.1109 2.00000 84 -11.1100 2.00000 85 -11.0865 2.00000 86 -11.0862 2.00000 87 -11.0663 2.00000 88 -11.0662 2.00000 89 -11.0417 2.00000 90 -11.0414 2.00000 91 -11.0378 2.00000 92 -11.0377 2.00000 93 -11.0268 2.00000 94 -11.0267 2.00000 95 -9.5779 2.00000 96 -9.4087 2.00000 97 -9.3473 2.00000 98 -9.1927 2.00000 99 -8.9473 2.00000 100 -8.7956 2.00000 101 -8.7341 2.00000 102 -8.6117 2.00000 103 -8.0749 2.00000 104 -8.0282 2.00000 105 -7.7966 2.00000 106 -7.7752 2.00000 107 -7.7281 2.00000 108 -7.7092 2.00000 109 -7.6941 2.00000 110 -7.5975 2.00000 111 -7.5917 2.00000 112 -7.5450 2.00000 113 -7.5053 2.00000 114 -7.4975 2.00000 115 -7.4707 2.00000 116 -7.4187 2.00000 117 -7.3970 2.00000 118 -7.3946 2.00000 119 -7.3833 2.00000 120 -7.3397 2.00000 121 -7.2590 2.00000 122 -7.2078 2.00000 123 -7.1679 2.00000 124 -7.1341 2.00000 125 -7.0440 2.00000 126 -7.0026 2.00000 127 -6.9715 2.00000 128 -6.9531 2.00000 129 -6.7815 2.00000 130 -6.7318 2.00000 131 -6.6755 2.00000 132 -6.6749 2.00000 133 -6.6542 2.00000 134 -6.6058 2.00000 135 -6.5710 2.00000 136 -6.5571 2.00000 137 -6.4428 2.00000 138 -6.3567 2.00000 139 -6.2789 2.00000 140 -6.2515 2.00000 141 -6.2474 2.00000 142 -6.1299 2.00000 143 -6.1090 2.00000 144 -6.1065 2.00000 145 -5.9187 2.00000 146 -5.8931 2.00000 147 -5.7171 2.00000 148 -5.6906 2.00000 149 -5.4073 2.00000 150 -5.3876 2.00000 151 -5.2489 2.00000 152 -5.1974 2.00000 153 -4.9769 2.00000 154 -4.9584 2.00000 155 -4.8368 2.00000 156 -4.8041 2.00000 157 -4.7291 2.00000 158 -4.6896 2.00000 159 -4.6876 2.00000 160 -4.6360 2.00000 161 -4.5950 2.00000 162 -4.5279 2.00000 163 -4.4742 2.00000 164 -4.4732 2.00000 165 -4.3603 2.00000 166 -4.3490 2.00000 167 -4.1705 2.00000 168 -4.1428 2.00000 169 -3.9104 2.00000 170 -3.7962 2.00000 171 -3.7872 2.00000 172 -3.7535 2.00000 173 -3.6998 2.00000 174 -3.6825 2.00000 175 -3.6084 2.00000 176 -3.5672 2.00000 177 -3.4810 2.00000 178 -3.4803 2.00000 179 -3.4566 2.00000 180 -3.4124 2.00000 181 -3.3255 2.00000 182 -3.2766 2.00000 183 -3.2612 2.00000 184 -3.2425 2.00000 185 -3.2015 2.00000 186 -3.1954 2.00000 187 -3.1790 2.00000 188 -3.1531 2.00000 189 -3.1451 2.00000 190 -3.1073 2.00000 191 -3.0826 2.00000 192 -3.0172 2.00000 193 -2.9813 2.00000 194 -2.9553 2.00000 195 -2.9344 2.00000 196 -2.8667 2.00000 197 -2.8533 2.00000 198 -2.8021 2.00000 199 -2.7569 2.00000 200 -2.7557 2.00000 201 -2.7545 2.00000 202 -2.7095 2.00000 203 -2.5357 2.00000 204 -2.5263 2.00000 205 -2.5162 2.00000 206 -2.5084 2.00000 207 -2.4853 2.00000 208 -2.4824 2.00000 209 -2.3936 2.00000 210 -2.3472 2.00000 211 -2.3178 2.00000 212 -2.3156 2.00000 213 -2.2709 2.00000 214 -2.2666 2.00000 215 -2.2398 2.00000 216 -2.2297 2.00000 217 -2.1555 2.00000 218 -2.1373 2.00000 219 -2.0214 2.00000 220 -2.0065 2.00000 221 -1.9751 2.00000 222 -1.9509 2.00000 223 -1.8344 2.00000 224 -1.8098 2.00000 225 -1.8056 2.00000 226 -1.7631 2.00000 227 -1.7572 2.00000 228 -1.7140 2.00000 229 -1.6287 2.00000 230 -1.6254 2.00000 231 -1.5700 2.00000 232 -1.5615 2.00000 233 -1.5497 2.00000 234 -1.5024 2.00000 235 -1.4521 2.00000 236 -1.3843 2.00000 237 -1.3786 2.00000 238 -1.3459 2.00000 239 -1.3228 2.00000 240 -1.2936 2.00000 241 -1.2887 2.00000 242 -1.2820 2.00000 243 -1.2599 2.00000 244 -1.2454 2.00000 245 -1.2452 2.00000 246 -1.2183 2.00000 247 -1.1833 2.00000 248 -1.1488 2.00000 249 -1.1385 2.00000 250 -1.1190 2.00000 251 -1.0858 2.00000 252 -1.0776 2.00000 253 -1.0766 2.00000 254 -1.0297 2.00000 255 -1.0197 2.00000 256 -0.9723 2.00000 257 -0.9622 2.00000 258 -0.9361 2.00000 259 -0.9312 2.00000 260 -0.9058 2.00000 261 -0.9045 2.00000 262 -0.8784 2.00000 263 -0.8405 2.00000 264 -0.8276 2.00000 265 -0.8149 2.00000 266 -0.8130 2.00000 267 -0.7943 2.00000 268 -0.7352 2.00000 269 -0.6843 2.00000 270 -0.6753 2.00000 271 -0.6652 2.00000 272 -0.6474 2.00000 273 -0.6350 2.00000 274 -0.6274 2.00000 275 -0.5647 2.00000 276 -0.5541 2.00000 277 -0.5286 2.00000 278 -0.4114 2.00000 279 -0.3901 2.00000 280 -0.3673 2.00000 281 5.0346 0.00000 282 5.1548 0.00000 283 6.1165 0.00000 284 6.1482 0.00000 285 6.4719 0.00000 286 6.5724 0.00000 287 6.5827 0.00000 288 6.7817 0.00000 289 6.9586 0.00000 290 7.1100 0.00000 291 7.1332 0.00000 292 7.1426 0.00000 293 7.2484 0.00000 294 7.2528 0.00000 295 7.3184 0.00000 296 7.3979 0.00000 297 7.4121 0.00000 298 7.5204 0.00000 299 7.5484 0.00000 300 7.5761 0.00000 301 7.6231 0.00000 302 7.7000 0.00000 303 7.7364 0.00000 304 7.7427 0.00000 305 7.7970 0.00000 306 7.8033 0.00000 307 7.8657 0.00000 308 7.8951 0.00000 309 7.9012 0.00000 310 7.9256 0.00000 311 7.9677 0.00000 312 7.9739 0.00000 313 8.0226 0.00000 314 8.0462 0.00000 315 8.0718 0.00000 316 8.0899 0.00000 317 8.1537 0.00000 318 8.2024 0.00000 319 8.2099 0.00000 320 8.2523 0.00000 321 8.2569 0.00000 322 8.2740 0.00000 323 8.3381 0.00000 324 8.3730 0.00000 325 8.3930 0.00000 326 8.4119 0.00000 327 8.4257 0.00000 328 8.4377 0.00000 329 8.5145 0.00000 330 8.5404 0.00000 331 8.5747 0.00000 332 8.5861 0.00000 333 8.6631 0.00000 334 8.7497 0.00000 335 8.7508 0.00000 336 8.8347 0.00000 337 8.8351 0.00000 338 8.8528 0.00000 339 8.8771 0.00000 340 8.9420 0.00000 341 8.9553 0.00000 342 8.9607 0.00000 343 8.9879 0.00000 344 8.9994 0.00000 345 9.0422 0.00000 346 9.0710 0.00000 347 9.1414 0.00000 348 9.1633 0.00000 349 9.2057 0.00000 350 9.2181 0.00000 351 9.2416 0.00000 352 9.2737 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0656 2.00000 2 -28.0656 2.00000 3 -27.6002 2.00000 4 -27.6000 2.00000 5 -27.5471 2.00000 6 -27.5470 2.00000 7 -27.5402 2.00000 8 -27.5402 2.00000 9 -23.5619 2.00000 10 -23.5553 2.00000 11 -23.4922 2.00000 12 -23.4855 2.00000 13 -23.0726 2.00000 14 -23.0651 2.00000 15 -23.0134 2.00000 16 -23.0111 2.00000 17 -19.9756 2.00000 18 -19.9550 2.00000 19 -19.8512 2.00000 20 -19.8433 2.00000 21 -19.8213 2.00000 22 -19.8025 2.00000 23 -19.7794 2.00000 24 -19.7778 2.00000 25 -19.6520 2.00000 26 -19.6437 2.00000 27 -19.6427 2.00000 28 -19.6299 2.00000 29 -19.6256 2.00000 30 -19.6186 2.00000 31 -19.5867 2.00000 32 -19.5769 2.00000 33 -19.5401 2.00000 34 -19.5397 2.00000 35 -19.5385 2.00000 36 -19.4957 2.00000 37 -19.3685 2.00000 38 -19.3584 2.00000 39 -19.3219 2.00000 40 -19.3022 2.00000 41 -19.2933 2.00000 42 -19.2907 2.00000 43 -19.2451 2.00000 44 -19.2434 2.00000 45 -19.2356 2.00000 46 -19.2262 2.00000 47 -19.1875 2.00000 48 -19.1741 2.00000 49 -19.1331 2.00000 50 -19.1268 2.00000 51 -18.9200 2.00000 52 -18.8796 2.00000 53 -18.8617 2.00000 54 -18.8547 2.00000 55 -18.8446 2.00000 56 -18.8188 2.00000 57 -18.8053 2.00000 58 -18.8029 2.00000 59 -18.7482 2.00000 60 -18.7347 2.00000 61 -18.6965 2.00000 62 -18.6795 2.00000 63 -13.4632 2.00000 64 -13.4614 2.00000 65 -12.9871 2.00000 66 -12.9839 2.00000 67 -12.9106 2.00000 68 -12.9097 2.00000 69 -12.7723 2.00000 70 -12.7688 2.00000 71 -11.5827 2.00000 72 -11.5814 2.00000 73 -11.5686 2.00000 74 -11.5681 2.00000 75 -11.5341 2.00000 76 -11.5338 2.00000 77 -11.1551 2.00000 78 -11.1457 2.00000 79 -11.1434 2.00000 80 -11.1325 2.00000 81 -11.1192 2.00000 82 -11.1162 2.00000 83 -11.1086 2.00000 84 -11.1019 2.00000 85 -11.0916 2.00000 86 -11.0850 2.00000 87 -11.0685 2.00000 88 -11.0637 2.00000 89 -11.0429 2.00000 90 -11.0399 2.00000 91 -11.0393 2.00000 92 -11.0358 2.00000 93 -11.0276 2.00000 94 -11.0261 2.00000 95 -9.5799 2.00000 96 -9.3984 2.00000 97 -9.3492 2.00000 98 -9.1882 2.00000 99 -8.9553 2.00000 100 -8.7891 2.00000 101 -8.7855 2.00000 102 -8.5634 2.00000 103 -8.0880 2.00000 104 -8.0014 2.00000 105 -7.8062 2.00000 106 -7.7965 2.00000 107 -7.7132 2.00000 108 -7.7108 2.00000 109 -7.7019 2.00000 110 -7.6470 2.00000 111 -7.5606 2.00000 112 -7.5083 2.00000 113 -7.5037 2.00000 114 -7.4810 2.00000 115 -7.4529 2.00000 116 -7.4491 2.00000 117 -7.4121 2.00000 118 -7.3759 2.00000 119 -7.3695 2.00000 120 -7.3506 2.00000 121 -7.2580 2.00000 122 -7.2365 2.00000 123 -7.1914 2.00000 124 -7.1288 2.00000 125 -7.0573 2.00000 126 -6.9975 2.00000 127 -6.9358 2.00000 128 -6.9067 2.00000 129 -6.8645 2.00000 130 -6.7430 2.00000 131 -6.6730 2.00000 132 -6.6559 2.00000 133 -6.6501 2.00000 134 -6.5886 2.00000 135 -6.5762 2.00000 136 -6.5490 2.00000 137 -6.4250 2.00000 138 -6.3850 2.00000 139 -6.2760 2.00000 140 -6.2525 2.00000 141 -6.2427 2.00000 142 -6.1276 2.00000 143 -6.1185 2.00000 144 -6.1002 2.00000 145 -5.9292 2.00000 146 -5.8835 2.00000 147 -5.7079 2.00000 148 -5.6961 2.00000 149 -5.4390 2.00000 150 -5.3423 2.00000 151 -5.2709 2.00000 152 -5.1956 2.00000 153 -5.0069 2.00000 154 -4.9290 2.00000 155 -4.8519 2.00000 156 -4.7729 2.00000 157 -4.6989 2.00000 158 -4.6877 2.00000 159 -4.6642 2.00000 160 -4.6498 2.00000 161 -4.6340 2.00000 162 -4.5437 2.00000 163 -4.5215 2.00000 164 -4.4151 2.00000 165 -4.3683 2.00000 166 -4.3573 2.00000 167 -4.1748 2.00000 168 -4.1376 2.00000 169 -3.9263 2.00000 170 -3.7797 2.00000 171 -3.7755 2.00000 172 -3.7681 2.00000 173 -3.7162 2.00000 174 -3.6892 2.00000 175 -3.5752 2.00000 176 -3.5590 2.00000 177 -3.4952 2.00000 178 -3.4828 2.00000 179 -3.4384 2.00000 180 -3.4223 2.00000 181 -3.3360 2.00000 182 -3.2907 2.00000 183 -3.2566 2.00000 184 -3.2435 2.00000 185 -3.2160 2.00000 186 -3.1828 2.00000 187 -3.1797 2.00000 188 -3.1656 2.00000 189 -3.1129 2.00000 190 -3.1083 2.00000 191 -3.0714 2.00000 192 -3.0602 2.00000 193 -2.9856 2.00000 194 -2.9448 2.00000 195 -2.8959 2.00000 196 -2.8586 2.00000 197 -2.8314 2.00000 198 -2.7919 2.00000 199 -2.7861 2.00000 200 -2.7837 2.00000 201 -2.7270 2.00000 202 -2.7073 2.00000 203 -2.5637 2.00000 204 -2.5312 2.00000 205 -2.5139 2.00000 206 -2.4941 2.00000 207 -2.4899 2.00000 208 -2.4574 2.00000 209 -2.4059 2.00000 210 -2.3490 2.00000 211 -2.3442 2.00000 212 -2.2795 2.00000 213 -2.2750 2.00000 214 -2.2563 2.00000 215 -2.2415 2.00000 216 -2.2375 2.00000 217 -2.1567 2.00000 218 -2.1474 2.00000 219 -2.0277 2.00000 220 -1.9849 2.00000 221 -1.9451 2.00000 222 -1.9405 2.00000 223 -1.8729 2.00000 224 -1.8271 2.00000 225 -1.8172 2.00000 226 -1.7863 2.00000 227 -1.7414 2.00000 228 -1.7131 2.00000 229 -1.6299 2.00000 230 -1.6098 2.00000 231 -1.5724 2.00000 232 -1.5577 2.00000 233 -1.5570 2.00000 234 -1.4925 2.00000 235 -1.4361 2.00000 236 -1.4196 2.00000 237 -1.3706 2.00000 238 -1.3431 2.00000 239 -1.3196 2.00000 240 -1.3071 2.00000 241 -1.3069 2.00000 242 -1.2784 2.00000 243 -1.2614 2.00000 244 -1.2551 2.00000 245 -1.2516 2.00000 246 -1.2041 2.00000 247 -1.1902 2.00000 248 -1.1629 2.00000 249 -1.1238 2.00000 250 -1.1125 2.00000 251 -1.1004 2.00000 252 -1.0528 2.00000 253 -1.0451 2.00000 254 -1.0306 2.00000 255 -0.9836 2.00000 256 -0.9835 2.00000 257 -0.9652 2.00000 258 -0.9584 2.00000 259 -0.9557 2.00000 260 -0.9293 2.00000 261 -0.8931 2.00000 262 -0.8581 2.00000 263 -0.8421 2.00000 264 -0.8380 2.00000 265 -0.8255 2.00000 266 -0.7913 2.00000 267 -0.7851 2.00000 268 -0.7338 2.00000 269 -0.6901 2.00000 270 -0.6778 2.00000 271 -0.6680 2.00000 272 -0.6427 2.00000 273 -0.6408 2.00000 274 -0.6235 2.00000 275 -0.5703 2.00000 276 -0.5502 2.00000 277 -0.5210 2.00000 278 -0.4553 2.00000 279 -0.3853 2.00000 280 -0.3383 2.00000 281 5.2379 0.00000 282 5.3718 0.00000 283 5.4161 0.00000 284 6.0028 0.00000 285 6.5074 0.00000 286 6.6440 0.00000 287 6.8509 0.00000 288 6.8696 0.00000 289 7.0203 0.00000 290 7.1473 0.00000 291 7.1536 0.00000 292 7.1780 0.00000 293 7.1801 0.00000 294 7.3407 0.00000 295 7.3532 0.00000 296 7.3887 0.00000 297 7.4231 0.00000 298 7.4668 0.00000 299 7.5553 0.00000 300 7.5628 0.00000 301 7.5882 0.00000 302 7.6903 0.00000 303 7.7378 0.00000 304 7.7413 0.00000 305 7.7929 0.00000 306 7.7956 0.00000 307 7.8461 0.00000 308 7.8476 0.00000 309 7.9091 0.00000 310 7.9110 0.00000 311 7.9373 0.00000 312 8.0034 0.00000 313 8.0202 0.00000 314 8.0284 0.00000 315 8.0855 0.00000 316 8.1145 0.00000 317 8.1653 0.00000 318 8.1751 0.00000 319 8.1838 0.00000 320 8.2226 0.00000 321 8.2277 0.00000 322 8.2554 0.00000 323 8.3957 0.00000 324 8.4141 0.00000 325 8.4260 0.00000 326 8.4367 0.00000 327 8.4459 0.00000 328 8.4879 0.00000 329 8.4896 0.00000 330 8.5567 0.00000 331 8.5986 0.00000 332 8.6577 0.00000 333 8.6872 0.00000 334 8.7576 0.00000 335 8.7840 0.00000 336 8.7911 0.00000 337 8.7938 0.00000 338 8.8109 0.00000 339 8.8380 0.00000 340 8.8472 0.00000 341 8.8530 0.00000 342 8.9063 0.00000 343 8.9469 0.00000 344 9.0075 0.00000 345 9.0485 0.00000 346 9.0547 0.00000 347 9.0581 0.00000 348 9.0914 0.00000 349 9.1456 0.00000 350 9.2083 0.00000 351 9.2473 0.00000 352 9.3004 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0656 2.00000 2 -28.0656 2.00000 3 -27.6002 2.00000 4 -27.6000 2.00000 5 -27.5471 2.00000 6 -27.5470 2.00000 7 -27.5403 2.00000 8 -27.5402 2.00000 9 -23.5632 2.00000 10 -23.5535 2.00000 11 -23.4904 2.00000 12 -23.4870 2.00000 13 -23.0717 2.00000 14 -23.0665 2.00000 15 -23.0147 2.00000 16 -23.0099 2.00000 17 -19.9795 2.00000 18 -19.9616 2.00000 19 -19.8498 2.00000 20 -19.8453 2.00000 21 -19.8206 2.00000 22 -19.8007 2.00000 23 -19.7782 2.00000 24 -19.7680 2.00000 25 -19.6520 2.00000 26 -19.6404 2.00000 27 -19.6372 2.00000 28 -19.6279 2.00000 29 -19.6279 2.00000 30 -19.6236 2.00000 31 -19.5860 2.00000 32 -19.5708 2.00000 33 -19.5593 2.00000 34 -19.5415 2.00000 35 -19.5337 2.00000 36 -19.4853 2.00000 37 -19.3710 2.00000 38 -19.3552 2.00000 39 -19.3133 2.00000 40 -19.3115 2.00000 41 -19.2909 2.00000 42 -19.2896 2.00000 43 -19.2518 2.00000 44 -19.2432 2.00000 45 -19.2377 2.00000 46 -19.2046 2.00000 47 -19.1820 2.00000 48 -19.1795 2.00000 49 -19.1426 2.00000 50 -19.1309 2.00000 51 -18.9204 2.00000 52 -18.8793 2.00000 53 -18.8639 2.00000 54 -18.8555 2.00000 55 -18.8445 2.00000 56 -18.8201 2.00000 57 -18.8065 2.00000 58 -18.8049 2.00000 59 -18.7478 2.00000 60 -18.7338 2.00000 61 -18.6956 2.00000 62 -18.6795 2.00000 63 -13.4663 2.00000 64 -13.4659 2.00000 65 -12.9800 2.00000 66 -12.9769 2.00000 67 -12.9116 2.00000 68 -12.9093 2.00000 69 -12.7724 2.00000 70 -12.7682 2.00000 71 -11.5828 2.00000 72 -11.5824 2.00000 73 -11.5695 2.00000 74 -11.5678 2.00000 75 -11.5357 2.00000 76 -11.5351 2.00000 77 -11.1565 2.00000 78 -11.1465 2.00000 79 -11.1437 2.00000 80 -11.1335 2.00000 81 -11.1196 2.00000 82 -11.1148 2.00000 83 -11.1096 2.00000 84 -11.1017 2.00000 85 -11.0910 2.00000 86 -11.0853 2.00000 87 -11.0684 2.00000 88 -11.0643 2.00000 89 -11.0412 2.00000 90 -11.0403 2.00000 91 -11.0402 2.00000 92 -11.0366 2.00000 93 -11.0280 2.00000 94 -11.0265 2.00000 95 -9.5575 2.00000 96 -9.3628 2.00000 97 -9.3257 2.00000 98 -9.1451 2.00000 99 -9.0088 2.00000 100 -8.8072 2.00000 101 -8.8032 2.00000 102 -8.6555 2.00000 103 -8.0598 2.00000 104 -8.0071 2.00000 105 -7.8245 2.00000 106 -7.7647 2.00000 107 -7.7427 2.00000 108 -7.7400 2.00000 109 -7.7072 2.00000 110 -7.6566 2.00000 111 -7.5474 2.00000 112 -7.5400 2.00000 113 -7.5078 2.00000 114 -7.4968 2.00000 115 -7.4554 2.00000 116 -7.4479 2.00000 117 -7.4121 2.00000 118 -7.3745 2.00000 119 -7.3497 2.00000 120 -7.3045 2.00000 121 -7.2952 2.00000 122 -7.2574 2.00000 123 -7.1312 2.00000 124 -7.1133 2.00000 125 -7.0412 2.00000 126 -6.9536 2.00000 127 -6.9463 2.00000 128 -6.9443 2.00000 129 -6.7662 2.00000 130 -6.7553 2.00000 131 -6.6763 2.00000 132 -6.6605 2.00000 133 -6.6418 2.00000 134 -6.6222 2.00000 135 -6.5853 2.00000 136 -6.5132 2.00000 137 -6.4549 2.00000 138 -6.3375 2.00000 139 -6.2802 2.00000 140 -6.2651 2.00000 141 -6.2374 2.00000 142 -6.1653 2.00000 143 -6.1434 2.00000 144 -6.0841 2.00000 145 -5.9160 2.00000 146 -5.8991 2.00000 147 -5.7311 2.00000 148 -5.6749 2.00000 149 -5.4207 2.00000 150 -5.3554 2.00000 151 -5.1983 2.00000 152 -5.1832 2.00000 153 -5.0344 2.00000 154 -4.9414 2.00000 155 -4.8983 2.00000 156 -4.7746 2.00000 157 -4.7447 2.00000 158 -4.7216 2.00000 159 -4.6654 2.00000 160 -4.6001 2.00000 161 -4.5982 2.00000 162 -4.5682 2.00000 163 -4.5085 2.00000 164 -4.4124 2.00000 165 -4.3322 2.00000 166 -4.2884 2.00000 167 -4.2462 2.00000 168 -4.2150 2.00000 169 -3.8789 2.00000 170 -3.8590 2.00000 171 -3.8153 2.00000 172 -3.7665 2.00000 173 -3.6727 2.00000 174 -3.6589 2.00000 175 -3.5926 2.00000 176 -3.5375 2.00000 177 -3.4188 2.00000 178 -3.3797 2.00000 179 -3.3374 2.00000 180 -3.3325 2.00000 181 -3.2846 2.00000 182 -3.2775 2.00000 183 -3.2550 2.00000 184 -3.2306 2.00000 185 -3.2096 2.00000 186 -3.1938 2.00000 187 -3.1736 2.00000 188 -3.1699 2.00000 189 -3.1533 2.00000 190 -3.1462 2.00000 191 -3.0716 2.00000 192 -3.0680 2.00000 193 -3.0270 2.00000 194 -3.0202 2.00000 195 -2.9059 2.00000 196 -2.8813 2.00000 197 -2.8693 2.00000 198 -2.8518 2.00000 199 -2.8339 2.00000 200 -2.7761 2.00000 201 -2.7324 2.00000 202 -2.6874 2.00000 203 -2.5812 2.00000 204 -2.5774 2.00000 205 -2.5760 2.00000 206 -2.5676 2.00000 207 -2.4919 2.00000 208 -2.4868 2.00000 209 -2.3703 2.00000 210 -2.3552 2.00000 211 -2.3118 2.00000 212 -2.2976 2.00000 213 -2.2631 2.00000 214 -2.2425 2.00000 215 -2.2390 2.00000 216 -2.2087 2.00000 217 -2.1865 2.00000 218 -2.0968 2.00000 219 -1.9971 2.00000 220 -1.9645 2.00000 221 -1.8862 2.00000 222 -1.8766 2.00000 223 -1.8625 2.00000 224 -1.8099 2.00000 225 -1.7872 2.00000 226 -1.7744 2.00000 227 -1.7618 2.00000 228 -1.7525 2.00000 229 -1.5970 2.00000 230 -1.5908 2.00000 231 -1.5805 2.00000 232 -1.5682 2.00000 233 -1.5479 2.00000 234 -1.5176 2.00000 235 -1.4301 2.00000 236 -1.4211 2.00000 237 -1.4024 2.00000 238 -1.3554 2.00000 239 -1.3334 2.00000 240 -1.2893 2.00000 241 -1.2848 2.00000 242 -1.2736 2.00000 243 -1.2658 2.00000 244 -1.2551 2.00000 245 -1.2492 2.00000 246 -1.2070 2.00000 247 -1.1799 2.00000 248 -1.1656 2.00000 249 -1.1246 2.00000 250 -1.1161 2.00000 251 -1.0655 2.00000 252 -1.0623 2.00000 253 -1.0523 2.00000 254 -1.0296 2.00000 255 -0.9980 2.00000 256 -0.9852 2.00000 257 -0.9795 2.00000 258 -0.9705 2.00000 259 -0.9311 2.00000 260 -0.9173 2.00000 261 -0.8950 2.00000 262 -0.8920 2.00000 263 -0.8838 2.00000 264 -0.8813 2.00000 265 -0.8337 2.00000 266 -0.8300 2.00000 267 -0.7947 2.00000 268 -0.7393 2.00000 269 -0.7271 2.00000 270 -0.6808 2.00000 271 -0.6789 2.00000 272 -0.6481 2.00000 273 -0.6284 2.00000 274 -0.6168 2.00000 275 -0.5650 2.00000 276 -0.5459 2.00000 277 -0.4945 2.00000 278 -0.4749 2.00000 279 -0.3809 2.00000 280 -0.3404 2.00000 281 5.2142 0.00000 282 5.4691 0.00000 283 6.2141 0.00000 284 6.2463 0.00000 285 6.3480 0.00000 286 6.3593 0.00000 287 6.6204 0.00000 288 6.7193 0.00000 289 6.8082 0.00000 290 6.8607 0.00000 291 7.0528 0.00000 292 7.1328 0.00000 293 7.1341 0.00000 294 7.1442 0.00000 295 7.1983 0.00000 296 7.2754 0.00000 297 7.3375 0.00000 298 7.3999 0.00000 299 7.5093 0.00000 300 7.6075 0.00000 301 7.6088 0.00000 302 7.6271 0.00000 303 7.7316 0.00000 304 7.7529 0.00000 305 7.7888 0.00000 306 7.8771 0.00000 307 7.8961 0.00000 308 7.9455 0.00000 309 7.9657 0.00000 310 8.0101 0.00000 311 8.0178 0.00000 312 8.0196 0.00000 313 8.0645 0.00000 314 8.0802 0.00000 315 8.1143 0.00000 316 8.1168 0.00000 317 8.1933 0.00000 318 8.2249 0.00000 319 8.2343 0.00000 320 8.2702 0.00000 321 8.2992 0.00000 322 8.3013 0.00000 323 8.3540 0.00000 324 8.3607 0.00000 325 8.4804 0.00000 326 8.4912 0.00000 327 8.5470 0.00000 328 8.5681 0.00000 329 8.5769 0.00000 330 8.5924 0.00000 331 8.6540 0.00000 332 8.7129 0.00000 333 8.7338 0.00000 334 8.7447 0.00000 335 8.7495 0.00000 336 8.7621 0.00000 337 8.8107 0.00000 338 8.8785 0.00000 339 8.9050 0.00000 340 8.9573 0.00000 341 8.9727 0.00000 342 8.9817 0.00000 343 9.0068 0.00000 344 9.0225 0.00000 345 9.0278 0.00000 346 9.1263 0.00000 347 9.1525 0.00000 348 9.1672 0.00000 349 9.1794 0.00000 350 9.1798 0.00000 351 9.2268 0.00000 352 9.2479 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0656 2.00000 2 -28.0656 2.00000 3 -27.6001 2.00000 4 -27.6001 2.00000 5 -27.5471 2.00000 6 -27.5471 2.00000 7 -27.5402 2.00000 8 -27.5402 2.00000 9 -23.5625 2.00000 10 -23.5543 2.00000 11 -23.4913 2.00000 12 -23.4862 2.00000 13 -23.0723 2.00000 14 -23.0659 2.00000 15 -23.0141 2.00000 16 -23.0106 2.00000 17 -19.9777 2.00000 18 -19.9638 2.00000 19 -19.8487 2.00000 20 -19.8431 2.00000 21 -19.8251 2.00000 22 -19.7983 2.00000 23 -19.7751 2.00000 24 -19.7730 2.00000 25 -19.6460 2.00000 26 -19.6409 2.00000 27 -19.6399 2.00000 28 -19.6315 2.00000 29 -19.6250 2.00000 30 -19.6238 2.00000 31 -19.5923 2.00000 32 -19.5722 2.00000 33 -19.5542 2.00000 34 -19.5386 2.00000 35 -19.5374 2.00000 36 -19.4848 2.00000 37 -19.3693 2.00000 38 -19.3564 2.00000 39 -19.3169 2.00000 40 -19.3071 2.00000 41 -19.2916 2.00000 42 -19.2902 2.00000 43 -19.2474 2.00000 44 -19.2434 2.00000 45 -19.2406 2.00000 46 -19.2107 2.00000 47 -19.1829 2.00000 48 -19.1733 2.00000 49 -19.1393 2.00000 50 -19.1349 2.00000 51 -18.9212 2.00000 52 -18.8792 2.00000 53 -18.8640 2.00000 54 -18.8558 2.00000 55 -18.8449 2.00000 56 -18.8195 2.00000 57 -18.8061 2.00000 58 -18.8050 2.00000 59 -18.7479 2.00000 60 -18.7341 2.00000 61 -18.6959 2.00000 62 -18.6795 2.00000 63 -13.4665 2.00000 64 -13.4657 2.00000 65 -12.9794 2.00000 66 -12.9774 2.00000 67 -12.9107 2.00000 68 -12.9103 2.00000 69 -12.7703 2.00000 70 -12.7701 2.00000 71 -11.5830 2.00000 72 -11.5825 2.00000 73 -11.5691 2.00000 74 -11.5682 2.00000 75 -11.5355 2.00000 76 -11.5353 2.00000 77 -11.1534 2.00000 78 -11.1533 2.00000 79 -11.1380 2.00000 80 -11.1376 2.00000 81 -11.1126 2.00000 82 -11.1122 2.00000 83 -11.1114 2.00000 84 -11.1106 2.00000 85 -11.0866 2.00000 86 -11.0864 2.00000 87 -11.0667 2.00000 88 -11.0665 2.00000 89 -11.0409 2.00000 90 -11.0407 2.00000 91 -11.0388 2.00000 92 -11.0386 2.00000 93 -11.0272 2.00000 94 -11.0269 2.00000 95 -9.5568 2.00000 96 -9.3633 2.00000 97 -9.3257 2.00000 98 -9.1464 2.00000 99 -9.0002 2.00000 100 -8.8184 2.00000 101 -8.8037 2.00000 102 -8.6517 2.00000 103 -8.0465 2.00000 104 -8.0178 2.00000 105 -7.8187 2.00000 106 -7.7777 2.00000 107 -7.7561 2.00000 108 -7.7236 2.00000 109 -7.6961 2.00000 110 -7.6162 2.00000 111 -7.6119 2.00000 112 -7.5480 2.00000 113 -7.5231 2.00000 114 -7.4910 2.00000 115 -7.4581 2.00000 116 -7.4057 2.00000 117 -7.3949 2.00000 118 -7.3898 2.00000 119 -7.3567 2.00000 120 -7.3214 2.00000 121 -7.2769 2.00000 122 -7.2465 2.00000 123 -7.1403 2.00000 124 -7.1090 2.00000 125 -7.0690 2.00000 126 -6.9380 2.00000 127 -6.9376 2.00000 128 -6.9152 2.00000 129 -6.8129 2.00000 130 -6.7574 2.00000 131 -6.7019 2.00000 132 -6.6749 2.00000 133 -6.6330 2.00000 134 -6.5963 2.00000 135 -6.5738 2.00000 136 -6.5235 2.00000 137 -6.4365 2.00000 138 -6.3101 2.00000 139 -6.3042 2.00000 140 -6.2616 2.00000 141 -6.2423 2.00000 142 -6.1607 2.00000 143 -6.1552 2.00000 144 -6.0833 2.00000 145 -5.9161 2.00000 146 -5.8983 2.00000 147 -5.7139 2.00000 148 -5.6940 2.00000 149 -5.3937 2.00000 150 -5.3641 2.00000 151 -5.2138 2.00000 152 -5.1968 2.00000 153 -5.0003 2.00000 154 -4.9938 2.00000 155 -4.8301 2.00000 156 -4.8004 2.00000 157 -4.7319 2.00000 158 -4.7083 2.00000 159 -4.6780 2.00000 160 -4.6250 2.00000 161 -4.5941 2.00000 162 -4.5631 2.00000 163 -4.4741 2.00000 164 -4.4621 2.00000 165 -4.3313 2.00000 166 -4.2953 2.00000 167 -4.2541 2.00000 168 -4.2068 2.00000 169 -3.8882 2.00000 170 -3.8574 2.00000 171 -3.8182 2.00000 172 -3.7576 2.00000 173 -3.6664 2.00000 174 -3.6651 2.00000 175 -3.5861 2.00000 176 -3.5289 2.00000 177 -3.4048 2.00000 178 -3.4009 2.00000 179 -3.3367 2.00000 180 -3.3298 2.00000 181 -3.3087 2.00000 182 -3.2706 2.00000 183 -3.2660 2.00000 184 -3.2339 2.00000 185 -3.2271 2.00000 186 -3.1790 2.00000 187 -3.1757 2.00000 188 -3.1523 2.00000 189 -3.1297 2.00000 190 -3.1286 2.00000 191 -3.0869 2.00000 192 -3.0508 2.00000 193 -3.0337 2.00000 194 -3.0225 2.00000 195 -2.9047 2.00000 196 -2.8666 2.00000 197 -2.8538 2.00000 198 -2.8501 2.00000 199 -2.8016 2.00000 200 -2.7925 2.00000 201 -2.7406 2.00000 202 -2.7340 2.00000 203 -2.5895 2.00000 204 -2.5873 2.00000 205 -2.5726 2.00000 206 -2.5623 2.00000 207 -2.4907 2.00000 208 -2.4844 2.00000 209 -2.3583 2.00000 210 -2.3209 2.00000 211 -2.3093 2.00000 212 -2.3085 2.00000 213 -2.2747 2.00000 214 -2.2596 2.00000 215 -2.2228 2.00000 216 -2.2215 2.00000 217 -2.1862 2.00000 218 -2.1137 2.00000 219 -2.0027 2.00000 220 -1.9663 2.00000 221 -1.8856 2.00000 222 -1.8662 2.00000 223 -1.8655 2.00000 224 -1.8095 2.00000 225 -1.7878 2.00000 226 -1.7753 2.00000 227 -1.7725 2.00000 228 -1.7600 2.00000 229 -1.6081 2.00000 230 -1.5912 2.00000 231 -1.5785 2.00000 232 -1.5631 2.00000 233 -1.5164 2.00000 234 -1.5146 2.00000 235 -1.4460 2.00000 236 -1.4134 2.00000 237 -1.4007 2.00000 238 -1.3628 2.00000 239 -1.3335 2.00000 240 -1.2871 2.00000 241 -1.2743 2.00000 242 -1.2715 2.00000 243 -1.2663 2.00000 244 -1.2550 2.00000 245 -1.2444 2.00000 246 -1.2129 2.00000 247 -1.1913 2.00000 248 -1.1524 2.00000 249 -1.1452 2.00000 250 -1.1033 2.00000 251 -1.0846 2.00000 252 -1.0780 2.00000 253 -1.0446 2.00000 254 -1.0190 2.00000 255 -1.0012 2.00000 256 -0.9800 2.00000 257 -0.9699 2.00000 258 -0.9600 2.00000 259 -0.9454 2.00000 260 -0.9332 2.00000 261 -0.8939 2.00000 262 -0.8885 2.00000 263 -0.8792 2.00000 264 -0.8779 2.00000 265 -0.8188 2.00000 266 -0.8153 2.00000 267 -0.7912 2.00000 268 -0.7336 2.00000 269 -0.7248 2.00000 270 -0.6822 2.00000 271 -0.6783 2.00000 272 -0.6477 2.00000 273 -0.6403 2.00000 274 -0.6279 2.00000 275 -0.5651 2.00000 276 -0.5534 2.00000 277 -0.5386 2.00000 278 -0.4089 2.00000 279 -0.3862 2.00000 280 -0.3659 2.00000 281 5.4075 0.00000 282 5.6763 0.00000 283 5.7660 0.00000 284 5.8954 0.00000 285 6.4299 0.00000 286 6.4570 0.00000 287 6.5824 0.00000 288 6.6775 0.00000 289 6.8327 0.00000 290 6.9171 0.00000 291 7.0910 0.00000 292 7.1361 0.00000 293 7.1599 0.00000 294 7.2276 0.00000 295 7.2469 0.00000 296 7.4069 0.00000 297 7.4211 0.00000 298 7.4819 0.00000 299 7.5008 0.00000 300 7.5888 0.00000 301 7.5902 0.00000 302 7.6670 0.00000 303 7.7059 0.00000 304 7.7902 0.00000 305 7.8382 0.00000 306 7.8522 0.00000 307 7.8678 0.00000 308 7.8756 0.00000 309 7.9388 0.00000 310 7.9620 0.00000 311 7.9782 0.00000 312 7.9876 0.00000 313 8.0647 0.00000 314 8.1006 0.00000 315 8.1010 0.00000 316 8.1179 0.00000 317 8.1419 0.00000 318 8.1502 0.00000 319 8.2583 0.00000 320 8.2594 0.00000 321 8.3367 0.00000 322 8.3517 0.00000 323 8.3848 0.00000 324 8.3853 0.00000 325 8.4167 0.00000 326 8.4712 0.00000 327 8.5145 0.00000 328 8.5293 0.00000 329 8.5702 0.00000 330 8.5829 0.00000 331 8.6113 0.00000 332 8.6485 0.00000 333 8.6857 0.00000 334 8.7331 0.00000 335 8.7659 0.00000 336 8.7719 0.00000 337 8.8248 0.00000 338 8.8491 0.00000 339 8.9350 0.00000 340 8.9452 0.00000 341 8.9542 0.00000 342 9.0107 0.00000 343 9.0283 0.00000 344 9.0346 0.00000 345 9.0954 0.00000 346 9.0971 0.00000 347 9.1373 0.00000 348 9.1458 0.00000 349 9.1950 0.00000 350 9.2175 0.00000 351 9.2319 0.00000 352 9.2668 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0656 2.00000 2 -28.0656 2.00000 3 -27.6002 2.00000 4 -27.6000 2.00000 5 -27.5471 2.00000 6 -27.5470 2.00000 7 -27.5403 2.00000 8 -27.5402 2.00000 9 -23.5617 2.00000 10 -23.5551 2.00000 11 -23.4922 2.00000 12 -23.4854 2.00000 13 -23.0728 2.00000 14 -23.0653 2.00000 15 -23.0136 2.00000 16 -23.0112 2.00000 17 -19.9809 2.00000 18 -19.9600 2.00000 19 -19.8480 2.00000 20 -19.8447 2.00000 21 -19.8223 2.00000 22 -19.7977 2.00000 23 -19.7764 2.00000 24 -19.7751 2.00000 25 -19.6439 2.00000 26 -19.6415 2.00000 27 -19.6411 2.00000 28 -19.6336 2.00000 29 -19.6258 2.00000 30 -19.6234 2.00000 31 -19.5899 2.00000 32 -19.5728 2.00000 33 -19.5532 2.00000 34 -19.5391 2.00000 35 -19.5388 2.00000 36 -19.4843 2.00000 37 -19.3663 2.00000 38 -19.3578 2.00000 39 -19.3214 2.00000 40 -19.3025 2.00000 41 -19.2930 2.00000 42 -19.2900 2.00000 43 -19.2468 2.00000 44 -19.2423 2.00000 45 -19.2382 2.00000 46 -19.2188 2.00000 47 -19.1832 2.00000 48 -19.1669 2.00000 49 -19.1389 2.00000 50 -19.1374 2.00000 51 -18.9204 2.00000 52 -18.8804 2.00000 53 -18.8639 2.00000 54 -18.8564 2.00000 55 -18.8453 2.00000 56 -18.8189 2.00000 57 -18.8057 2.00000 58 -18.8049 2.00000 59 -18.7477 2.00000 60 -18.7342 2.00000 61 -18.6961 2.00000 62 -18.6794 2.00000 63 -13.4670 2.00000 64 -13.4652 2.00000 65 -12.9787 2.00000 66 -12.9780 2.00000 67 -12.9109 2.00000 68 -12.9098 2.00000 69 -12.7724 2.00000 70 -12.7679 2.00000 71 -11.5833 2.00000 72 -11.5826 2.00000 73 -11.5704 2.00000 74 -11.5669 2.00000 75 -11.5356 2.00000 76 -11.5353 2.00000 77 -11.1562 2.00000 78 -11.1468 2.00000 79 -11.1441 2.00000 80 -11.1329 2.00000 81 -11.1191 2.00000 82 -11.1156 2.00000 83 -11.1090 2.00000 84 -11.1032 2.00000 85 -11.0918 2.00000 86 -11.0849 2.00000 87 -11.0686 2.00000 88 -11.0639 2.00000 89 -11.0416 2.00000 90 -11.0412 2.00000 91 -11.0399 2.00000 92 -11.0363 2.00000 93 -11.0278 2.00000 94 -11.0261 2.00000 95 -9.5547 2.00000 96 -9.3651 2.00000 97 -9.3247 2.00000 98 -9.1489 2.00000 99 -8.9924 2.00000 100 -8.8204 2.00000 101 -8.8131 2.00000 102 -8.6469 2.00000 103 -8.0571 2.00000 104 -7.9953 2.00000 105 -7.8176 2.00000 106 -7.8055 2.00000 107 -7.7492 2.00000 108 -7.7193 2.00000 109 -7.6937 2.00000 110 -7.6532 2.00000 111 -7.5515 2.00000 112 -7.5338 2.00000 113 -7.5153 2.00000 114 -7.5118 2.00000 115 -7.4532 2.00000 116 -7.4471 2.00000 117 -7.3852 2.00000 118 -7.3813 2.00000 119 -7.3693 2.00000 120 -7.3235 2.00000 121 -7.2785 2.00000 122 -7.2200 2.00000 123 -7.1636 2.00000 124 -7.1216 2.00000 125 -7.0365 2.00000 126 -6.9397 2.00000 127 -6.9250 2.00000 128 -6.9209 2.00000 129 -6.8355 2.00000 130 -6.7629 2.00000 131 -6.6843 2.00000 132 -6.6746 2.00000 133 -6.6610 2.00000 134 -6.6133 2.00000 135 -6.5501 2.00000 136 -6.5146 2.00000 137 -6.4288 2.00000 138 -6.3115 2.00000 139 -6.3001 2.00000 140 -6.2613 2.00000 141 -6.2409 2.00000 142 -6.1860 2.00000 143 -6.1363 2.00000 144 -6.0820 2.00000 145 -5.9331 2.00000 146 -5.8752 2.00000 147 -5.7183 2.00000 148 -5.7023 2.00000 149 -5.4063 2.00000 150 -5.3104 2.00000 151 -5.2492 2.00000 152 -5.1927 2.00000 153 -5.0270 2.00000 154 -4.9801 2.00000 155 -4.8740 2.00000 156 -4.7533 2.00000 157 -4.7167 2.00000 158 -4.6803 2.00000 159 -4.6715 2.00000 160 -4.6504 2.00000 161 -4.6035 2.00000 162 -4.5542 2.00000 163 -4.5241 2.00000 164 -4.4413 2.00000 165 -4.3231 2.00000 166 -4.3047 2.00000 167 -4.2532 2.00000 168 -4.2095 2.00000 169 -3.8910 2.00000 170 -3.8524 2.00000 171 -3.8264 2.00000 172 -3.7536 2.00000 173 -3.6748 2.00000 174 -3.6684 2.00000 175 -3.5413 2.00000 176 -3.5229 2.00000 177 -3.4266 2.00000 178 -3.4030 2.00000 179 -3.3368 2.00000 180 -3.3063 2.00000 181 -3.3024 2.00000 182 -3.3001 2.00000 183 -3.2746 2.00000 184 -3.2350 2.00000 185 -3.2162 2.00000 186 -3.1792 2.00000 187 -3.1534 2.00000 188 -3.1386 2.00000 189 -3.1243 2.00000 190 -3.1226 2.00000 191 -3.0961 2.00000 192 -3.0791 2.00000 193 -3.0526 2.00000 194 -3.0226 2.00000 195 -2.9069 2.00000 196 -2.9058 2.00000 197 -2.8483 2.00000 198 -2.8088 2.00000 199 -2.7825 2.00000 200 -2.7754 2.00000 201 -2.7443 2.00000 202 -2.7396 2.00000 203 -2.6012 2.00000 204 -2.5885 2.00000 205 -2.5738 2.00000 206 -2.5567 2.00000 207 -2.4796 2.00000 208 -2.4754 2.00000 209 -2.3988 2.00000 210 -2.3187 2.00000 211 -2.3015 2.00000 212 -2.2868 2.00000 213 -2.2847 2.00000 214 -2.2579 2.00000 215 -2.2446 2.00000 216 -2.2029 2.00000 217 -2.1698 2.00000 218 -2.1296 2.00000 219 -2.0109 2.00000 220 -1.9609 2.00000 221 -1.8866 2.00000 222 -1.8741 2.00000 223 -1.8585 2.00000 224 -1.8378 2.00000 225 -1.7797 2.00000 226 -1.7784 2.00000 227 -1.7758 2.00000 228 -1.7656 2.00000 229 -1.5977 2.00000 230 -1.5799 2.00000 231 -1.5781 2.00000 232 -1.5762 2.00000 233 -1.5144 2.00000 234 -1.4985 2.00000 235 -1.4283 2.00000 236 -1.4215 2.00000 237 -1.3972 2.00000 238 -1.3427 2.00000 239 -1.3291 2.00000 240 -1.3092 2.00000 241 -1.2961 2.00000 242 -1.2955 2.00000 243 -1.2933 2.00000 244 -1.2636 2.00000 245 -1.2388 2.00000 246 -1.2260 2.00000 247 -1.1827 2.00000 248 -1.1733 2.00000 249 -1.1228 2.00000 250 -1.0842 2.00000 251 -1.0733 2.00000 252 -1.0529 2.00000 253 -1.0491 2.00000 254 -1.0105 2.00000 255 -0.9866 2.00000 256 -0.9837 2.00000 257 -0.9481 2.00000 258 -0.9473 2.00000 259 -0.9446 2.00000 260 -0.9226 2.00000 261 -0.9170 2.00000 262 -0.9083 2.00000 263 -0.9058 2.00000 264 -0.8832 2.00000 265 -0.8279 2.00000 266 -0.7916 2.00000 267 -0.7873 2.00000 268 -0.7300 2.00000 269 -0.7113 2.00000 270 -0.6899 2.00000 271 -0.6781 2.00000 272 -0.6546 2.00000 273 -0.6435 2.00000 274 -0.6262 2.00000 275 -0.5741 2.00000 276 -0.5462 2.00000 277 -0.5366 2.00000 278 -0.4545 2.00000 279 -0.3748 2.00000 280 -0.3394 2.00000 281 5.5063 0.00000 282 5.7088 0.00000 283 5.9143 0.00000 284 5.9228 0.00000 285 6.1181 0.00000 286 6.2109 0.00000 287 6.3660 0.00000 288 6.7681 0.00000 289 6.9720 0.00000 290 6.9813 0.00000 291 7.1564 0.00000 292 7.1587 0.00000 293 7.2217 0.00000 294 7.2506 0.00000 295 7.3549 0.00000 296 7.3809 0.00000 297 7.4489 0.00000 298 7.4621 0.00000 299 7.5657 0.00000 300 7.5823 0.00000 301 7.6580 0.00000 302 7.6588 0.00000 303 7.7202 0.00000 304 7.7697 0.00000 305 7.7864 0.00000 306 7.7907 0.00000 307 7.8754 0.00000 308 7.9032 0.00000 309 7.9065 0.00000 310 7.9590 0.00000 311 7.9857 0.00000 312 8.0219 0.00000 313 8.0494 0.00000 314 8.0527 0.00000 315 8.1360 0.00000 316 8.1439 0.00000 317 8.1648 0.00000 318 8.2022 0.00000 319 8.2042 0.00000 320 8.2541 0.00000 321 8.2684 0.00000 322 8.3073 0.00000 323 8.3353 0.00000 324 8.3769 0.00000 325 8.3999 0.00000 326 8.4241 0.00000 327 8.5017 0.00000 328 8.5168 0.00000 329 8.5487 0.00000 330 8.6792 0.00000 331 8.6807 0.00000 332 8.7038 0.00000 333 8.7205 0.00000 334 8.7453 0.00000 335 8.7722 0.00000 336 8.8164 0.00000 337 8.8242 0.00000 338 8.8310 0.00000 339 8.8848 0.00000 340 8.9405 0.00000 341 8.9747 0.00000 342 8.9886 0.00000 343 8.9928 0.00000 344 9.0193 0.00000 345 9.0613 0.00000 346 9.0914 0.00000 347 9.1486 0.00000 348 9.1900 0.00000 349 9.2003 0.00000 350 9.2164 0.00000 351 9.2471 0.00000 352 9.2799 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.720 0.134 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.134 -2.149 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.000 -0.000 -16.747 -0.000 -0.000 -16.500 -0.000 -0.000 -0.001 -0.002 -0.000 -16.748 0.001 -0.000 -16.502 0.001 -0.001 -0.001 -0.000 0.001 -16.749 -0.000 0.001 -16.502 -0.000 -0.000 -16.500 -0.000 -0.000 -16.250 -0.000 -0.000 -0.001 -0.002 -0.000 -16.502 0.001 -0.000 -16.252 0.001 -0.001 -0.001 -0.000 0.001 -16.502 -0.000 0.001 -16.252 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.025 0.000 0.020 0.025 0.000 0.000 0.000 -0.000 0.001 -0.006 0.220 0.000 0.092 0.026 0.000 -0.079 -0.012 0.000 0.000 0.002 -0.000 -0.001 0.000 0.000 3.350 0.000 0.000 -1.326 0.000 0.000 0.033 0.013 0.000 0.000 0.000 -0.020 0.092 0.000 3.298 0.004 0.000 -1.294 0.003 0.000 0.000 0.035 -0.016 -0.009 -0.025 0.026 0.000 0.004 3.251 0.000 0.003 -1.247 0.000 0.000 -0.022 -0.011 -0.004 0.000 0.000 -1.326 0.000 0.000 1.312 0.000 0.000 -0.026 -0.011 0.000 0.000 0.000 0.020 -0.079 0.000 -1.294 0.003 0.000 1.299 -0.010 0.000 0.000 -0.029 0.017 0.008 0.025 -0.012 0.000 0.003 -1.247 0.000 -0.010 1.253 0.000 0.000 0.018 0.011 0.006 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.013 0.000 0.000 -0.011 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.000 0.002 0.000 0.035 -0.022 0.000 -0.029 0.018 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.000 0.000 -0.016 -0.011 0.000 0.017 0.011 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.009 -0.004 0.000 0.008 0.006 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2989605 Edisp (eV): -12.61617 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.89894 1157.89894 1157.89894 Ewald -5241.86045 -8248.31846 -7431.37685 0.00000 -0.00000 430.51759 Hartree 5970.36489 3886.50106 4292.04136 -0.00000 0.00005 286.14170 E(xc) -2509.81752 -2514.09911 -2511.90478 0.00013 0.00002 1.21621 Local -9011.08531 -4115.61262 -5176.80375 0.00171 -0.00005 -688.04134 n-local -688.44285 -696.29741 -690.56837 -0.01477 0.00016 -1.19471 augment 157.16533 169.27781 157.79896 -0.00089 0.00026 -1.21414 Kinetic 10180.08937 10375.08663 10217.93399 0.06195 -0.00020 -26.96752 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.74683 -14.51647 -13.59808 -0.00000 0.00000 0.33923 ------------------------------------------------------------------------------------- Total 0.56557 -0.07963 1.42143 0.00000 0.00000 0.79703 in kB 0.60764 -0.08555 1.52715 0.00000 0.00000 0.85631 external pressure = 0.68 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1491.26 direct lattice vectors reciprocal lattice vectors 19.700738329 0.000000000 -0.112231452 0.050785984 -0.062385607 0.004645657 9.850369164 8.014669090 -0.056115726 0.000000000 0.124771215 0.000000000 -0.864402620 0.000000000 9.449585716 0.000603178 0.000000000 0.105879921 length of vectors 19.701058007 12.699127619 9.489039050 0.080577679 0.124771215 0.105881639 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.389E-05 0.550E+02 0.131E+03 0.155E-10 -.556E+02 0.587E+00 0.000E+00 0.553E+00 -.242E-02 0.431E-07 0.152E-02 0.132E+03 -.389E-05 -.550E+02 -.131E+03 -.166E-10 0.556E+02 -.587E+00 0.000E+00 -.553E+00 0.242E-02 -.431E-07 -.152E-02 -.131E+03 -.495E-05 0.506E+02 0.130E+03 -.110E-10 -.512E+02 0.101E+01 0.000E+00 0.579E+00 0.102E-02 -.991E-08 0.319E-02 0.131E+03 0.495E-05 -.506E+02 -.130E+03 0.164E-10 0.512E+02 -.101E+01 0.000E+00 -.579E+00 -.102E-02 0.991E-08 -.319E-02 -.321E+02 -.768E+02 -.654E+02 0.317E+02 0.761E+02 0.661E+02 0.425E+00 0.638E+00 -.531E+00 -.275E-02 -.451E-03 -.589E-02 0.321E+02 -.768E+02 0.654E+02 -.317E+02 0.761E+02 -.661E+02 -.425E+00 0.638E+00 0.531E+00 0.275E-02 -.451E-03 0.589E-02 0.321E+02 0.768E+02 0.654E+02 -.317E+02 -.761E+02 -.661E+02 -.425E+00 -.638E+00 0.531E+00 0.275E-02 0.451E-03 0.589E-02 -.321E+02 0.768E+02 -.654E+02 0.317E+02 -.761E+02 0.661E+02 0.425E+00 -.638E+00 -.531E+00 -.275E-02 0.451E-03 -.589E-02 -.745E-12 0.530E-14 -.201E-11 0.224E-12 0.225E-11 -.738E-11 -.101E-27 0.000E+00 0.202E-27 0.591E-12 0.133E-12 -.240E-13 -.852E-13 0.176E-12 0.609E-13 0.164E-12 0.129E-11 0.450E-12 -.669E-27 0.000E+00 0.000E+00 0.616E-12 0.101E-12 -.263E-13 -.631E-13 -.572E-13 -.320E-13 -.101E-12 -.189E-12 -.816E-12 0.151E-27 0.000E+00 0.808E-27 -.370E-12 0.144E-13 -.279E-12 -.376E-12 -.370E-12 0.189E-11 0.695E-12 0.438E-12 -.741E-12 0.000E+00 0.000E+00 0.808E-27 -.648E-12 0.345E-12 -.369E-12 -.245E+01 0.343E+01 0.716E+01 0.237E+01 -.338E+01 -.785E+01 0.933E-01 -.603E-01 0.678E+00 -.372E-03 0.617E-03 0.139E-02 0.245E+01 0.343E+01 -.716E+01 -.237E+01 -.338E+01 0.785E+01 -.933E-01 -.603E-01 -.678E+00 0.372E-03 0.617E-03 -.139E-02 0.245E+01 -.343E+01 -.716E+01 -.237E+01 0.338E+01 0.785E+01 -.933E-01 0.603E-01 -.678E+00 0.372E-03 -.617E-03 -.139E-02 -.245E+01 -.343E+01 0.716E+01 0.237E+01 0.338E+01 -.785E+01 0.933E-01 0.603E-01 0.678E+00 -.372E-03 -.617E-03 0.139E-02 -.612E+02 -.390E+01 -.147E+01 0.603E+02 0.221E+01 0.270E+01 0.872E+00 0.169E+01 -.126E+01 -.123E-03 0.113E-02 -.455E-03 0.612E+02 -.390E+01 0.147E+01 -.603E+02 0.221E+01 -.270E+01 -.872E+00 0.169E+01 0.126E+01 0.123E-03 0.113E-02 0.455E-03 0.612E+02 0.390E+01 0.147E+01 -.603E+02 -.221E+01 -.270E+01 -.872E+00 -.169E+01 0.126E+01 0.123E-03 -.113E-02 0.455E-03 -.612E+02 0.390E+01 -.147E+01 0.603E+02 -.221E+01 0.270E+01 0.872E+00 -.169E+01 -.126E+01 -.123E-03 -.113E-02 -.455E-03 0.408E+02 0.577E+01 0.790E+01 -.428E+02 -.539E+01 -.733E+01 0.198E+01 -.414E+00 -.607E+00 0.207E-02 0.141E-02 0.212E-02 -.408E+02 0.577E+01 -.790E+01 0.428E+02 -.539E+01 0.733E+01 -.198E+01 -.414E+00 0.607E+00 -.207E-02 0.141E-02 -.212E-02 -.408E+02 -.577E+01 -.790E+01 0.428E+02 0.539E+01 0.733E+01 -.198E+01 0.414E+00 0.607E+00 -.207E-02 -.141E-02 -.212E-02 0.408E+02 -.577E+01 0.790E+01 -.428E+02 0.539E+01 -.733E+01 0.198E+01 0.414E+00 -.607E+00 0.207E-02 -.141E-02 0.212E-02 0.274E+02 -.320E-05 -.573E+02 -.279E+02 -.674E-11 0.575E+02 0.496E+00 0.542E-19 -.280E+00 -.535E-03 -.144E-06 0.888E-02 -.274E+02 0.320E-05 0.573E+02 0.279E+02 0.809E-11 -.575E+02 -.496E+00 -.542E-19 0.280E+00 0.535E-03 0.144E-06 -.888E-02 0.252E+02 -.554E-05 0.819E+02 -.255E+02 -.487E-11 -.826E+02 0.290E+00 0.000E+00 0.651E+00 -.316E-02 0.149E-06 0.254E-02 -.252E+02 0.554E-05 -.819E+02 0.255E+02 0.640E-11 0.826E+02 -.290E+00 0.000E+00 -.651E+00 0.316E-02 -.149E-06 -.254E-02 0.222E+02 -.822E+02 0.322E+02 -.224E+02 0.824E+02 -.327E+02 0.204E+00 -.177E+00 0.351E+00 -.293E-02 0.865E-03 0.834E-03 -.222E+02 -.822E+02 -.322E+02 0.224E+02 0.824E+02 0.327E+02 -.204E+00 -.177E+00 -.351E+00 0.293E-02 0.865E-03 -.835E-03 -.222E+02 0.822E+02 -.322E+02 0.224E+02 -.824E+02 0.327E+02 -.204E+00 0.177E+00 -.351E+00 0.293E-02 -.865E-03 -.834E-03 0.222E+02 0.822E+02 0.322E+02 -.224E+02 -.824E+02 -.327E+02 0.204E+00 0.177E+00 0.351E+00 -.293E-02 -.865E-03 0.835E-03 0.328E+02 -.209E+03 0.990E+02 -.429E+02 0.244E+03 -.119E+03 0.101E+02 -.350E+02 0.198E+02 0.146E-02 -.144E-02 0.259E-02 -.328E+02 -.209E+03 -.990E+02 0.429E+02 0.244E+03 0.119E+03 -.101E+02 -.350E+02 -.198E+02 -.146E-02 -.144E-02 -.259E-02 -.328E+02 0.209E+03 -.990E+02 0.429E+02 -.244E+03 0.119E+03 -.101E+02 0.350E+02 -.198E+02 -.146E-02 0.144E-02 -.259E-02 0.328E+02 0.209E+03 0.990E+02 -.429E+02 -.244E+03 -.119E+03 0.101E+02 0.350E+02 0.198E+02 0.146E-02 0.144E-02 0.259E-02 -.173E+01 0.221E+03 0.123E+03 -.743E+01 -.257E+03 -.145E+03 0.917E+01 0.350E+02 0.223E+02 -.277E-02 -.704E-03 0.430E-02 0.173E+01 0.221E+03 -.123E+03 0.743E+01 -.257E+03 0.145E+03 -.917E+01 0.350E+02 -.223E+02 0.277E-02 -.704E-03 -.430E-02 0.173E+01 -.221E+03 -.123E+03 0.743E+01 0.257E+03 0.145E+03 -.917E+01 -.350E+02 -.223E+02 0.277E-02 0.704E-03 -.430E-02 -.173E+01 -.221E+03 0.123E+03 -.743E+01 0.257E+03 -.145E+03 0.917E+01 -.350E+02 0.223E+02 -.277E-02 0.704E-03 0.430E-02 0.313E+02 -.141E+01 -.245E+03 -.458E+02 0.683E+00 0.287E+03 0.145E+02 0.755E+00 -.420E+02 -.263E-02 0.306E-02 -.228E-02 -.313E+02 -.141E+01 0.245E+03 0.458E+02 0.683E+00 -.287E+03 -.145E+02 0.755E+00 0.420E+02 0.263E-02 0.306E-02 0.228E-02 -.313E+02 0.141E+01 0.245E+03 0.458E+02 -.683E+00 -.287E+03 -.145E+02 -.755E+00 0.420E+02 0.263E-02 -.306E-02 0.228E-02 0.313E+02 0.141E+01 -.245E+03 -.458E+02 -.683E+00 0.287E+03 0.145E+02 -.755E+00 -.420E+02 -.263E-02 -.306E-02 -.228E-02 -.164E+02 -.202E+03 0.108E+03 0.825E+01 0.235E+03 -.126E+03 0.824E+01 -.338E+02 0.178E+02 -.193E-02 0.316E-02 0.192E-02 0.164E+02 -.202E+03 -.108E+03 -.825E+01 0.235E+03 0.126E+03 -.824E+01 -.338E+02 -.178E+02 0.193E-02 0.316E-02 -.192E-02 0.164E+02 0.202E+03 -.108E+03 -.825E+01 -.235E+03 0.126E+03 -.824E+01 0.338E+02 -.178E+02 0.193E-02 -.316E-02 -.192E-02 -.164E+02 0.202E+03 0.108E+03 0.825E+01 -.235E+03 -.126E+03 0.824E+01 0.338E+02 0.178E+02 -.193E-02 -.316E-02 0.192E-02 0.239E+02 0.199E+03 0.108E+03 -.349E+02 -.233E+03 -.127E+03 0.110E+02 0.341E+02 0.182E+02 0.279E-02 0.292E-02 0.466E-02 -.239E+02 0.199E+03 -.108E+03 0.349E+02 -.233E+03 0.127E+03 -.110E+02 0.341E+02 -.182E+02 -.279E-02 0.292E-02 -.466E-02 -.239E+02 -.199E+03 -.108E+03 0.349E+02 0.233E+03 0.127E+03 -.110E+02 -.341E+02 -.182E+02 -.279E-02 -.292E-02 -.466E-02 0.239E+02 -.199E+03 0.108E+03 -.349E+02 0.233E+03 -.127E+03 0.110E+02 -.341E+02 0.182E+02 0.279E-02 -.292E-02 0.466E-02 0.377E+02 0.210E+00 -.214E+03 -.496E+02 0.146E+01 0.252E+03 0.119E+02 -.165E+01 -.381E+02 0.269E-02 0.389E-02 0.757E-03 -.377E+02 0.210E+00 0.214E+03 0.496E+02 0.146E+01 -.252E+03 -.119E+02 -.165E+01 0.381E+02 -.269E-02 0.389E-02 -.757E-03 -.377E+02 -.210E+00 0.214E+03 0.496E+02 -.146E+01 -.252E+03 -.119E+02 0.165E+01 0.381E+02 -.269E-02 -.389E-02 -.757E-03 0.377E+02 -.210E+00 -.214E+03 -.496E+02 -.146E+01 0.252E+03 0.119E+02 0.165E+01 -.381E+02 0.269E-02 -.389E-02 0.757E-03 -.250E+03 -.483E+02 -.893E+01 0.291E+03 0.545E+02 0.124E+02 -.408E+02 -.618E+01 -.346E+01 -.983E-04 -.216E-03 -.226E-02 0.250E+03 -.483E+02 0.893E+01 -.291E+03 0.545E+02 -.124E+02 0.408E+02 -.618E+01 0.346E+01 0.982E-04 -.216E-03 0.226E-02 0.250E+03 0.483E+02 0.893E+01 -.291E+03 -.545E+02 -.124E+02 0.408E+02 0.618E+01 0.346E+01 0.983E-04 0.216E-03 0.226E-02 -.250E+03 0.483E+02 -.893E+01 0.291E+03 -.545E+02 0.124E+02 -.408E+02 0.618E+01 -.346E+01 -.982E-04 0.216E-03 -.226E-02 -.265E+03 0.183E+02 0.139E+01 0.311E+03 -.190E+02 -.694E+00 -.467E+02 0.641E+00 -.724E+00 -.221E-02 0.668E-03 0.193E-02 0.265E+03 0.183E+02 -.139E+01 -.311E+03 -.190E+02 0.694E+00 0.467E+02 0.641E+00 0.724E+00 0.221E-02 0.668E-03 -.193E-02 0.265E+03 -.183E+02 -.139E+01 -.311E+03 0.190E+02 0.694E+00 0.467E+02 -.641E+00 0.724E+00 0.221E-02 -.668E-03 -.193E-02 -.265E+03 -.183E+02 0.139E+01 0.311E+03 0.190E+02 -.694E+00 -.467E+02 -.641E+00 -.724E+00 -.221E-02 -.668E-03 0.193E-02 0.199E+01 0.798E-05 -.115E+03 -.153E+02 0.185E-11 0.809E+02 0.133E+02 0.000E+00 0.338E+02 -.541E-02 -.237E-06 0.106E-01 -.199E+01 -.798E-05 0.115E+03 0.153E+02 0.204E-11 -.809E+02 -.133E+02 0.000E+00 -.338E+02 0.541E-02 0.237E-06 -.106E-01 0.302E+01 0.411E-05 -.116E+03 -.868E+01 0.139E-11 0.832E+02 0.562E+01 -.271E-19 0.326E+02 0.259E-02 -.116E-06 -.266E-02 -.302E+01 -.411E-05 0.116E+03 0.868E+01 0.339E-12 -.832E+02 -.562E+01 0.271E-19 -.326E+02 -.259E-02 0.116E-06 0.266E-02 0.227E+02 0.561E+02 0.165E+01 -.267E+02 -.241E+02 -.125E+02 0.405E+01 -.320E+02 0.109E+02 0.123E-02 0.865E-03 -.383E-02 -.227E+02 0.561E+02 -.165E+01 0.267E+02 -.241E+02 0.125E+02 -.405E+01 -.320E+02 -.109E+02 -.123E-02 0.865E-03 0.383E-02 -.227E+02 -.561E+02 -.165E+01 0.267E+02 0.241E+02 0.125E+02 -.405E+01 0.320E+02 -.109E+02 -.123E-02 -.865E-03 0.383E-02 0.227E+02 -.561E+02 0.165E+01 -.267E+02 0.241E+02 -.125E+02 0.405E+01 0.320E+02 0.109E+02 0.123E-02 -.865E-03 -.383E-02 0.171E+02 -.103E+03 0.159E+03 -.515E+02 0.961E+02 -.179E+03 0.344E+02 0.693E+01 0.197E+02 -.966E-03 0.806E-06 0.498E-02 -.171E+02 -.103E+03 -.159E+03 0.515E+02 0.961E+02 0.179E+03 -.344E+02 0.693E+01 -.197E+02 0.966E-03 0.695E-06 -.498E-02 -.171E+02 0.103E+03 -.159E+03 0.515E+02 -.961E+02 0.179E+03 -.344E+02 -.693E+01 -.197E+02 0.966E-03 -.806E-06 -.498E-02 0.171E+02 0.103E+03 0.159E+03 -.515E+02 -.961E+02 -.179E+03 0.344E+02 -.693E+01 0.197E+02 -.966E-03 -.695E-06 0.498E-02 0.245E+02 0.141E+03 0.397E+02 -.606E+02 -.134E+03 -.296E+02 0.362E+02 -.735E+01 -.101E+02 0.751E-02 0.116E-01 -.172E-01 -.245E+02 0.141E+03 -.397E+02 0.606E+02 -.134E+03 0.296E+02 -.362E+02 -.735E+01 0.101E+02 -.751E-02 0.116E-01 0.172E-01 -.245E+02 -.141E+03 -.397E+02 0.606E+02 0.134E+03 0.296E+02 -.362E+02 0.735E+01 0.101E+02 -.751E-02 -.116E-01 0.172E-01 0.245E+02 -.141E+03 0.397E+02 -.606E+02 0.134E+03 -.296E+02 0.362E+02 0.735E+01 -.101E+02 0.751E-02 -.116E-01 -.172E-01 -.172E+02 0.364E+02 -.281E+02 0.380E+02 -.143E+02 0.404E+02 -.208E+02 -.222E+02 -.123E+02 -.111E-02 0.318E-02 0.358E-02 0.172E+02 0.364E+02 0.281E+02 -.380E+02 -.143E+02 -.404E+02 0.208E+02 -.222E+02 0.123E+02 0.111E-02 0.318E-02 -.358E-02 0.172E+02 -.364E+02 0.281E+02 -.380E+02 0.143E+02 -.404E+02 0.208E+02 0.222E+02 0.123E+02 0.111E-02 -.318E-02 -.358E-02 -.172E+02 -.364E+02 -.281E+02 0.380E+02 0.143E+02 0.404E+02 -.208E+02 0.222E+02 -.123E+02 -.111E-02 -.318E-02 0.358E-02 0.284E+02 0.105E-04 -.535E+02 -.567E+02 0.647E-11 0.309E+02 0.283E+02 -.271E-19 0.226E+02 0.564E-02 -.332E-06 -.135E-01 -.284E+02 -.105E-04 0.535E+02 0.567E+02 -.616E-11 -.309E+02 -.283E+02 0.271E-19 -.226E+02 -.564E-02 0.332E-06 0.135E-01 -.706E+02 0.364E-05 -.387E+02 0.786E+02 0.318E-12 0.404E+02 -.789E+01 0.847E-21 -.170E+01 0.261E-04 -.255E-07 0.118E-02 0.706E+02 -.364E-05 0.387E+02 -.786E+02 0.336E-12 -.404E+02 0.789E+01 -.847E-21 0.170E+01 -.261E-04 0.255E-07 -.118E-02 0.353E+02 0.750E-06 -.889E+02 -.396E+02 -.188E-12 0.962E+02 0.431E+01 -.169E-20 -.729E+01 -.773E-04 -.225E-07 0.101E-02 -.353E+02 -.750E-06 0.889E+02 0.396E+02 0.562E-12 -.962E+02 -.431E+01 0.169E-20 0.729E+01 0.773E-04 0.225E-07 -.101E-02 -.537E+02 0.610E-05 -.383E+02 0.606E+02 0.451E-12 0.409E+02 -.689E+01 -.847E-21 -.255E+01 -.173E-03 -.916E-08 -.737E-03 0.537E+02 -.610E-05 0.383E+02 -.606E+02 -.406E-12 -.409E+02 0.689E+01 0.847E-21 0.255E+01 0.173E-03 0.916E-08 0.737E-03 0.458E+02 0.346E-06 -.919E+02 -.507E+02 0.148E-12 0.987E+02 0.496E+01 -.212E-21 -.682E+01 -.881E-04 -.276E-07 -.231E-03 -.458E+02 -.346E-06 0.919E+02 0.507E+02 0.303E-12 -.987E+02 -.496E+01 0.212E-21 0.682E+01 0.881E-04 0.276E-07 0.231E-03 -.365E+02 0.273E+02 -.481E+02 0.409E+02 -.293E+02 0.532E+02 -.443E+01 0.189E+01 -.509E+01 -.134E-04 0.132E-03 -.918E-03 0.365E+02 0.273E+02 0.481E+02 -.409E+02 -.293E+02 -.532E+02 0.443E+01 0.189E+01 0.509E+01 0.134E-04 0.132E-03 0.918E-03 0.365E+02 -.273E+02 0.481E+02 -.409E+02 0.293E+02 -.532E+02 0.443E+01 -.189E+01 0.509E+01 0.134E-04 -.132E-03 0.918E-03 -.365E+02 -.273E+02 -.481E+02 0.409E+02 0.293E+02 0.532E+02 -.443E+01 -.189E+01 -.509E+01 -.134E-04 -.132E-03 -.918E-03 0.421E+02 0.662E+02 0.176E+02 -.465E+02 -.724E+02 -.192E+02 0.441E+01 0.614E+01 0.158E+01 -.157E-03 0.135E-03 -.481E-03 -.421E+02 0.662E+02 -.176E+02 0.465E+02 -.724E+02 0.192E+02 -.441E+01 0.614E+01 -.158E+01 0.157E-03 0.135E-03 0.481E-03 -.421E+02 -.662E+02 -.176E+02 0.465E+02 0.724E+02 0.192E+02 -.441E+01 -.614E+01 -.158E+01 0.157E-03 -.135E-03 0.481E-03 0.421E+02 -.662E+02 0.176E+02 -.465E+02 0.724E+02 -.192E+02 0.441E+01 -.614E+01 0.158E+01 -.157E-03 -.135E-03 -.481E-03 -.629E+02 -.187E+02 0.446E+02 0.699E+02 0.185E+02 -.480E+02 -.702E+01 0.240E+00 0.330E+01 -.577E-03 0.182E-03 0.421E-03 0.629E+02 -.187E+02 -.446E+02 -.699E+02 0.185E+02 0.480E+02 0.702E+01 0.240E+00 -.330E+01 0.577E-03 0.182E-03 -.421E-03 0.629E+02 0.187E+02 -.446E+02 -.699E+02 -.185E+02 0.480E+02 0.702E+01 -.240E+00 -.330E+01 0.577E-03 -.182E-03 -.421E-03 -.629E+02 0.187E+02 0.446E+02 0.699E+02 -.185E+02 -.480E+02 -.702E+01 -.240E+00 0.330E+01 -.577E-03 -.182E-03 0.421E-03 -.168E+02 -.447E+02 -.235E+02 0.178E+02 0.482E+02 0.304E+02 -.103E+01 -.352E+01 -.692E+01 -.311E-03 -.506E-04 0.315E-03 0.168E+02 -.447E+02 0.235E+02 -.178E+02 0.482E+02 -.304E+02 0.103E+01 -.352E+01 0.692E+01 0.311E-03 -.506E-04 -.315E-03 0.168E+02 0.447E+02 0.235E+02 -.178E+02 -.482E+02 -.304E+02 0.103E+01 0.352E+01 0.692E+01 0.311E-03 0.506E-04 -.315E-03 -.168E+02 0.447E+02 -.235E+02 0.178E+02 -.482E+02 0.304E+02 -.103E+01 0.352E+01 -.692E+01 -.311E-03 0.506E-04 0.315E-03 -.374E+02 0.157E+02 0.601E+02 0.410E+02 -.134E+02 -.671E+02 -.359E+01 -.236E+01 0.694E+01 -.670E-03 0.787E-04 0.375E-03 0.374E+02 0.157E+02 -.601E+02 -.410E+02 -.134E+02 0.671E+02 0.359E+01 -.236E+01 -.694E+01 0.670E-03 0.787E-04 -.375E-03 0.374E+02 -.157E+02 -.601E+02 -.410E+02 0.134E+02 0.671E+02 0.359E+01 0.236E+01 -.694E+01 0.670E-03 -.787E-04 -.375E-03 -.374E+02 -.157E+02 0.601E+02 0.410E+02 0.134E+02 -.671E+02 -.359E+01 0.236E+01 0.694E+01 -.670E-03 -.787E-04 0.375E-03 -.451E+02 0.640E+02 -.173E+02 0.499E+02 -.695E+02 0.210E+02 -.474E+01 0.549E+01 -.379E+01 0.159E-03 0.609E-03 -.168E-02 0.451E+02 0.640E+02 0.173E+02 -.499E+02 -.695E+02 -.210E+02 0.474E+01 0.549E+01 0.379E+01 -.159E-03 0.609E-03 0.168E-02 0.451E+02 -.640E+02 0.173E+02 -.499E+02 0.695E+02 -.210E+02 0.474E+01 -.549E+01 0.379E+01 -.159E-03 -.609E-03 0.168E-02 -.451E+02 -.640E+02 -.173E+02 0.499E+02 0.695E+02 0.210E+02 -.474E+01 -.549E+01 -.379E+01 0.159E-03 -.609E-03 -.168E-02 -.121E+01 0.806E+02 -.501E+01 0.177E+01 -.883E+02 0.466E+01 -.608E+00 0.766E+01 0.327E+00 0.585E-04 -.125E-03 0.685E-03 0.121E+01 0.806E+02 0.501E+01 -.177E+01 -.883E+02 -.466E+01 0.608E+00 0.766E+01 -.327E+00 -.584E-04 -.125E-03 -.685E-03 0.121E+01 -.806E+02 0.501E+01 -.177E+01 0.883E+02 -.466E+01 0.608E+00 -.766E+01 -.327E+00 -.585E-04 0.125E-03 -.685E-03 -.121E+01 -.806E+02 -.501E+01 0.177E+01 0.883E+02 0.466E+01 -.608E+00 -.766E+01 0.327E+00 0.584E-04 0.125E-03 0.685E-03 0.436E+02 -.104E+02 0.221E+02 -.501E+02 0.120E+02 -.261E+02 0.651E+01 -.170E+01 0.396E+01 -.249E-04 0.285E-03 0.899E-03 -.436E+02 -.104E+02 -.221E+02 0.501E+02 0.120E+02 0.261E+02 -.651E+01 -.170E+01 -.396E+01 0.250E-04 0.285E-03 -.899E-03 -.436E+02 0.104E+02 -.221E+02 0.501E+02 -.120E+02 0.261E+02 -.651E+01 0.170E+01 -.396E+01 0.249E-04 -.285E-03 -.899E-03 0.436E+02 0.104E+02 0.221E+02 -.501E+02 -.120E+02 -.261E+02 0.651E+01 0.170E+01 0.396E+01 -.250E-04 -.285E-03 0.899E-03 -.589E+02 -.406E-06 0.179E+02 0.658E+02 0.143E-11 -.205E+02 -.689E+01 0.000E+00 0.265E+01 -.910E-03 -.492E-07 -.808E-03 0.589E+02 0.406E-06 -.179E+02 -.658E+02 -.138E-11 0.205E+02 0.689E+01 0.000E+00 -.265E+01 0.910E-03 0.492E-07 0.808E-03 0.123E+02 0.877E-06 -.803E+02 -.126E+02 0.109E-11 0.886E+02 0.348E+00 0.000E+00 -.814E+01 -.179E-03 -.194E-07 -.271E-03 -.123E+02 -.877E-06 0.803E+02 0.126E+02 -.979E-12 -.886E+02 -.348E+00 0.000E+00 0.814E+01 0.179E-03 0.194E-07 0.271E-03 ----------------------------------------------------------------------------------------------- -.132E-09 -.104E-09 0.267E-09 -.121E-12 0.116E-11 0.853E-13 0.204E-13 0.488E-14 0.178E-14 0.300E-11 0.116E-10 -.163E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.33989 0.00000 3.84974 0.025961 -0.000000 0.001417 5.49644 0.00000 5.48762 -0.025961 -0.000000 -0.001417 2.97843 0.00000 8.90335 -0.025863 -0.000000 0.026596 15.85790 0.00000 0.43401 0.025863 -0.000000 -0.026596 22.82204 4.93542 7.82209 -0.005200 -0.002593 0.004217 15.71503 4.93542 1.40303 0.005200 -0.002593 -0.004217 5.86466 3.07925 1.45914 0.005200 0.002593 -0.004217 12.97167 3.07925 7.87821 -0.005200 0.002593 0.004217 9.41817 0.00000 4.66868 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.49298 4.00733 4.69673 0.000000 -0.000000 -0.000000 14.34335 4.00733 4.64062 0.000000 -0.000000 -0.000000 19.51346 4.00506 2.17707 0.008440 -0.035958 0.007656 19.02361 4.00506 7.04805 -0.008440 -0.035958 -0.007656 9.17325 4.00961 7.10416 -0.008440 0.035958 -0.007656 9.66309 4.00961 2.23319 0.008440 0.035958 0.007656 21.14745 5.30076 4.77615 -0.021890 -0.010232 -0.012376 17.38963 5.30076 4.44898 0.021890 -0.010232 0.012376 7.53926 2.71391 4.50509 0.021890 0.010232 0.012376 11.29708 2.71391 4.83226 -0.021890 0.010232 -0.012376 16.90071 2.72871 9.21655 -0.068410 -0.035928 -0.026396 21.63636 2.72871 0.00857 0.068410 -0.035928 0.026396 11.78599 5.28596 0.06468 0.068410 0.035928 0.026396 7.05034 5.28596 9.27267 -0.068410 0.035928 -0.026396 3.77062 0.00000 2.68943 0.010132 -0.000000 -0.009568 15.06571 0.00000 6.64792 -0.010132 -0.000000 0.009568 2.20020 0.00000 5.91703 -0.037013 -0.000000 -0.014613 16.63613 0.00000 3.42033 0.037013 -0.000000 0.014613 23.19096 6.24342 1.12079 -0.012770 -0.007873 -0.016835 15.34611 6.24342 8.10433 0.012770 -0.007873 0.016835 5.49574 1.77125 8.16045 0.012770 0.007873 0.016835 13.34059 1.77125 1.17691 -0.012770 0.007873 -0.016835 20.29489 3.83908 8.59429 -0.015435 0.080473 -0.054439 18.24218 3.83908 0.63084 0.015435 0.080473 0.054439 8.39181 4.17559 0.68695 0.015435 -0.080473 0.054439 10.44452 4.17559 8.65040 -0.015435 -0.080473 -0.054439 20.71772 4.16869 3.91547 -0.011926 -0.001430 -0.020201 17.81936 4.16869 5.30965 0.011926 -0.001430 0.020201 7.96899 3.84598 5.36577 0.011926 0.001430 0.020201 10.86735 3.84598 3.97159 -0.011926 0.001430 -0.020201 20.57585 5.14723 6.12486 -0.007090 0.046836 0.005910 17.96122 5.14723 3.10026 0.007090 0.046836 -0.005910 8.11086 2.86744 3.15638 0.007090 -0.046836 -0.005910 10.72548 2.86744 6.18098 -0.007090 -0.046836 0.005910 20.70599 6.59675 4.15316 0.037432 -0.053338 0.035452 17.83108 6.59675 5.07196 -0.037432 -0.053338 -0.035452 7.98071 1.41792 5.12808 -0.037432 0.053338 -0.035452 10.85562 1.41792 4.20928 0.037432 0.053338 0.035452 20.26614 1.43057 8.91900 -0.004311 -0.029443 -0.001441 18.27094 1.43057 0.30613 0.004311 -0.029443 0.001441 8.42057 6.58410 0.36224 0.004311 0.029443 0.001441 10.41577 6.58410 8.97511 -0.004311 0.029443 -0.001441 21.11282 2.95232 1.39319 -0.019224 0.023556 0.113745 17.42425 2.95232 7.83194 0.019224 0.023556 -0.113745 7.57388 5.06235 7.88805 0.019224 -0.023556 -0.113745 11.26245 5.06235 1.44930 -0.019224 -0.023556 0.113745 22.63328 5.36107 4.86417 -0.008685 0.029720 -0.015008 15.90379 5.36107 4.36096 0.008685 0.029720 0.015008 6.05342 2.65360 4.41707 0.008685 -0.029720 0.015008 12.78291 2.65360 4.92028 -0.008685 -0.029720 -0.015008 3.40921 2.70237 0.13674 -0.042023 -0.022571 -0.001920 15.42713 2.70237 9.20061 0.042023 -0.022571 0.001920 25.27750 5.31230 9.14450 0.042023 0.022571 0.001920 13.25958 5.31230 0.08063 -0.042023 0.022571 -0.001920 0.62290 0.00000 1.99456 -0.049911 -0.000000 -0.042700 18.21344 0.00000 7.34280 0.049911 -0.000000 0.042700 9.96454 0.00000 6.62724 -0.026594 -0.000000 -0.009759 8.87180 0.00000 2.71011 0.026594 -0.000000 0.009759 3.62565 2.74726 6.09498 0.009654 0.015698 0.002371 15.21068 2.74726 3.24237 -0.009654 0.015698 -0.002371 25.06105 5.26741 3.18625 -0.009654 -0.015698 -0.002371 13.47602 5.26741 6.03887 0.009654 -0.015698 0.002371 20.22217 5.84185 1.53313 -0.016041 -0.049720 0.025007 18.31490 5.84185 7.69200 0.016041 -0.049720 -0.025007 8.46453 2.17282 7.74811 0.016041 0.049720 -0.025007 10.37181 2.17282 1.58924 -0.016041 0.049720 0.025007 19.77239 2.34866 6.02552 0.008852 0.058206 -0.001231 18.76468 2.34866 3.19960 -0.008852 0.058206 0.001231 8.91431 5.66601 3.25572 -0.008852 -0.058206 0.001231 9.92202 5.66601 6.08164 0.008852 -0.058206 -0.001231 3.58188 3.01119 3.17763 0.007753 -0.023971 0.002358 15.25446 3.01119 6.15973 -0.007753 -0.023971 -0.002358 25.10483 5.00348 6.10361 -0.007753 0.023971 -0.002358 13.43225 5.00348 3.12151 0.007753 0.023971 0.002358 12.29860 0.00000 7.78061 0.000700 -0.000000 -0.006500 6.53774 0.00000 1.55675 -0.000700 -0.000000 0.006500 1.57804 0.00000 2.21957 0.055456 -0.000000 0.035033 17.25830 0.00000 7.11778 -0.055456 -0.000000 -0.035033 0.14075 0.00000 2.83710 -0.034466 -0.000000 -0.008505 18.69558 0.00000 6.50026 0.034466 -0.000000 0.008505 10.89577 0.00000 6.98878 0.032314 -0.000000 -0.015574 7.94057 0.00000 2.34857 -0.032314 -0.000000 0.015574 9.39717 0.00000 7.41664 -0.014609 -0.000000 -0.011923 9.43917 0.00000 1.92071 0.014609 -0.000000 0.011923 4.25684 2.45268 6.82239 -0.018247 -0.006981 0.011345 14.57949 2.45268 2.51496 0.018247 -0.006981 -0.011345 24.42986 5.56199 2.45885 0.018247 0.006981 -0.011345 14.10721 5.56199 6.76628 -0.018247 0.006981 0.011345 3.07368 1.94909 5.90089 -0.009277 -0.013349 -0.013524 15.76265 1.94909 3.43646 0.009277 -0.013349 0.013524 25.61302 6.06558 3.38034 0.009277 0.013349 0.013524 12.92405 6.06558 5.84478 -0.009277 0.013349 -0.013524 21.12838 5.81462 1.13463 -0.002133 -0.004234 -0.027656 17.40870 5.81462 8.09049 0.002133 -0.004234 0.027656 7.55833 2.20005 8.14661 0.002133 0.004234 0.027656 11.27801 2.20005 1.19075 -0.002133 0.004234 -0.027656 20.37422 6.28236 2.40529 0.000799 0.006808 -0.026973 18.16286 6.28236 6.81984 -0.000799 0.006808 0.026973 8.31249 1.73231 6.87595 -0.000799 -0.006808 0.026973 10.52385 1.73231 2.46140 0.000799 -0.006808 -0.026973 20.22529 2.62292 5.19825 0.006713 -0.029631 0.013888 18.31178 2.62292 4.02687 -0.006713 -0.029631 -0.013888 8.46141 5.39175 4.08298 -0.006713 0.029631 -0.013888 10.37492 5.39175 5.25437 0.006713 0.029631 0.013888 20.35844 1.69719 6.46511 0.005742 -0.013069 -0.032008 18.17863 1.69719 2.76002 -0.005742 -0.013069 0.032008 8.32826 6.31748 2.81613 -0.005742 0.013069 0.032008 10.50808 6.31748 6.52122 0.005742 0.013069 -0.032008 3.65221 2.02478 3.12946 -0.014371 -0.000005 -0.004555 15.18412 2.02478 6.20789 0.014371 -0.000005 0.004555 25.03449 5.98988 6.15178 0.014371 0.000005 0.004555 13.50258 5.98988 3.07335 -0.014371 0.000005 -0.004555 22.45449 3.21447 2.56115 -0.013785 -0.013628 -0.001918 16.08258 3.21447 6.66397 0.013785 -0.013628 0.001918 6.23221 4.80020 6.72009 0.013785 0.013628 0.001918 12.60412 4.80020 2.61727 -0.013785 0.013628 -0.001918 13.23860 0.00000 7.45354 -0.002441 -0.000000 0.048220 5.59774 0.00000 1.88382 0.002441 -0.000000 -0.048220 12.28785 0.00000 8.76106 0.001911 -0.000000 0.042579 6.54849 0.00000 0.57630 -0.001911 -0.000000 -0.042579 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2790780164 eV energy without entropy= -689.2790780164 energy(sigma->0) = -689.27907802 d Force = 0.1751899E-02[-0.101E-04, 0.351E-02] d Energy = 0.2039598E-02-0.288E-03 d Force =-0.9075713E+01[-0.908E+01,-0.907E+01] d Ewald =-0.8104041E+01-0.972E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4018831E-02 (-0.1534354E+00) number of electron 559.9999999 magnetization augmentation part 35.1297937 magnetization free energy = -0.676666933398E+03 energy without entropy= -0.676666933398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2935516E-02 (-0.3397560E-02) number of electron 559.9999999 magnetization augmentation part 35.1255846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9506 0.9506 free energy = -0.676669868914E+03 energy without entropy= -0.676669868914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1524847E-03 (-0.6896814E-04) number of electron 559.9999999 magnetization augmentation part 35.1245017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 1.0355 1.8734 free energy = -0.676669716430E+03 energy without entropy= -0.676669716430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2608469E-04 (-0.4827120E-04) number of electron 559.9999999 magnetization augmentation part 35.1250177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3597 2.2213 0.9289 0.9289 free energy = -0.676669690345E+03 energy without entropy= -0.676669690345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3347792E-05 (-0.7699604E-05) number of electron 559.9999999 magnetization augmentation part 35.1250177 magnetization free energy = -0.676669693693E+03 energy without entropy= -0.676669693693E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3438 2 -35.3438 3 -34.8549 4 -34.8549 5 -34.8083 6 -34.8083 7 -34.8083 8 -34.8083 9 -38.9849 10 -38.8139 11 -38.8756 12 -38.8756 13 -38.8556 14 -38.8556 15 -38.8556 16 -38.8556 17 -95.1097 18 -95.1097 19 -95.1097 20 -95.1097 21 -94.6193 22 -94.6193 23 -94.6193 24 -94.6193 25 -93.7885 26 -93.7885 27 -93.3871 28 -93.3871 29 -93.1357 30 -93.1357 31 -93.1357 32 -93.1357 33 -74.2237 34 -74.2237 35 -74.2237 36 -74.2237 37 -74.6580 38 -74.6580 39 -74.6580 40 -74.6580 41 -74.5609 42 -74.5609 43 -74.5609 44 -74.5609 45 -74.8029 46 -74.8029 47 -74.8029 48 -74.8029 49 -74.2608 50 -74.2608 51 -74.2608 52 -74.2608 53 -74.3128 54 -74.3128 55 -74.3128 56 -74.3128 57 -74.6841 58 -74.6841 59 -74.6841 60 -74.6841 61 -73.9713 62 -73.9713 63 -73.9713 64 -73.9713 65 -74.9644 66 -74.9644 67 -74.7556 68 -74.7556 69 -75.0191 70 -75.0192 71 -75.0191 72 -75.0192 73 -74.6569 74 -74.6569 75 -74.6569 76 -74.6569 77 -75.1869 78 -75.1869 79 -75.1869 80 -75.1869 81 -74.9452 82 -74.9452 83 -74.9452 84 -74.9452 85 -75.0418 86 -75.0418 87 -38.4979 88 -38.4979 89 -38.9193 90 -38.9193 91 -37.9106 92 -37.9106 93 -38.8084 94 -38.8084 95 -38.1203 96 -38.1203 97 -38.1203 98 -38.1203 99 -38.5383 100 -38.5384 101 -38.5383 102 -38.5384 103 -38.0163 104 -38.0164 105 -38.0163 106 -38.0164 107 -38.3010 108 -38.3010 109 -38.3010 110 -38.3010 111 -38.7741 112 -38.7741 113 -38.7741 114 -38.7741 115 -38.7551 116 -38.7551 117 -38.7551 118 -38.7551 119 -38.4473 120 -38.4473 121 -38.4473 122 -38.4473 123 -38.2015 124 -38.2015 125 -38.2015 126 -38.2015 127 -38.4817 128 -38.4817 129 -38.7304 130 -38.7304 E-fermi : -0.0482 XC(G=0): -8.6495 alpha+bet : -7.8992 Fermi energy: -0.0482429345 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0670 2.00000 2 -28.0669 2.00000 3 -27.6012 2.00000 4 -27.6010 2.00000 5 -27.5483 2.00000 6 -27.5481 2.00000 7 -27.5414 2.00000 8 -27.5413 2.00000 9 -23.5609 2.00000 10 -23.5512 2.00000 11 -23.4879 2.00000 12 -23.4845 2.00000 13 -23.0709 2.00000 14 -23.0656 2.00000 15 -23.0144 2.00000 16 -23.0096 2.00000 17 -19.9794 2.00000 18 -19.9618 2.00000 19 -19.8526 2.00000 20 -19.8460 2.00000 21 -19.8224 2.00000 22 -19.8044 2.00000 23 -19.7809 2.00000 24 -19.7758 2.00000 25 -19.6491 2.00000 26 -19.6487 2.00000 27 -19.6377 2.00000 28 -19.6343 2.00000 29 -19.6306 2.00000 30 -19.6133 2.00000 31 -19.5791 2.00000 32 -19.5722 2.00000 33 -19.5535 2.00000 34 -19.5444 2.00000 35 -19.5285 2.00000 36 -19.4953 2.00000 37 -19.3703 2.00000 38 -19.3533 2.00000 39 -19.3124 2.00000 40 -19.3098 2.00000 41 -19.2917 2.00000 42 -19.2883 2.00000 43 -19.2499 2.00000 44 -19.2435 2.00000 45 -19.2336 2.00000 46 -19.2136 2.00000 47 -19.1841 2.00000 48 -19.1832 2.00000 49 -19.1309 2.00000 50 -19.1223 2.00000 51 -18.9179 2.00000 52 -18.8756 2.00000 53 -18.8612 2.00000 54 -18.8477 2.00000 55 -18.8355 2.00000 56 -18.8168 2.00000 57 -18.7981 2.00000 58 -18.7975 2.00000 59 -18.7583 2.00000 60 -18.7443 2.00000 61 -18.7061 2.00000 62 -18.6892 2.00000 63 -13.4641 2.00000 64 -13.4628 2.00000 65 -12.9955 2.00000 66 -12.9951 2.00000 67 -12.9123 2.00000 68 -12.9101 2.00000 69 -12.7725 2.00000 70 -12.7700 2.00000 71 -11.5835 2.00000 72 -11.5833 2.00000 73 -11.5707 2.00000 74 -11.5684 2.00000 75 -11.5353 2.00000 76 -11.5352 2.00000 77 -11.1567 2.00000 78 -11.1467 2.00000 79 -11.1443 2.00000 80 -11.1343 2.00000 81 -11.1212 2.00000 82 -11.1164 2.00000 83 -11.1103 2.00000 84 -11.1019 2.00000 85 -11.0919 2.00000 86 -11.0866 2.00000 87 -11.0695 2.00000 88 -11.0650 2.00000 89 -11.0433 2.00000 90 -11.0408 2.00000 91 -11.0400 2.00000 92 -11.0374 2.00000 93 -11.0288 2.00000 94 -11.0270 2.00000 95 -9.5841 2.00000 96 -9.3988 2.00000 97 -9.3526 2.00000 98 -9.1777 2.00000 99 -8.9853 2.00000 100 -8.7483 2.00000 101 -8.7455 2.00000 102 -8.6185 2.00000 103 -8.0973 2.00000 104 -8.0017 2.00000 105 -7.7852 2.00000 106 -7.7678 2.00000 107 -7.7456 2.00000 108 -7.7319 2.00000 109 -7.6809 2.00000 110 -7.6354 2.00000 111 -7.5339 2.00000 112 -7.5329 2.00000 113 -7.5154 2.00000 114 -7.4928 2.00000 115 -7.4795 2.00000 116 -7.4380 2.00000 117 -7.4072 2.00000 118 -7.4009 2.00000 119 -7.3953 2.00000 120 -7.2956 2.00000 121 -7.2708 2.00000 122 -7.2335 2.00000 123 -7.1499 2.00000 124 -7.1153 2.00000 125 -7.0581 2.00000 126 -7.0029 2.00000 127 -6.9757 2.00000 128 -6.8369 2.00000 129 -6.8345 2.00000 130 -6.7374 2.00000 131 -6.6865 2.00000 132 -6.6852 2.00000 133 -6.6663 2.00000 134 -6.6156 2.00000 135 -6.5702 2.00000 136 -6.5591 2.00000 137 -6.4199 2.00000 138 -6.3606 2.00000 139 -6.2720 2.00000 140 -6.2597 2.00000 141 -6.2363 2.00000 142 -6.1268 2.00000 143 -6.1136 2.00000 144 -6.1051 2.00000 145 -5.9086 2.00000 146 -5.8996 2.00000 147 -5.7259 2.00000 148 -5.6828 2.00000 149 -5.4228 2.00000 150 -5.3819 2.00000 151 -5.2243 2.00000 152 -5.1985 2.00000 153 -5.0064 2.00000 154 -4.9234 2.00000 155 -4.9176 2.00000 156 -4.7798 2.00000 157 -4.7502 2.00000 158 -4.7481 2.00000 159 -4.6592 2.00000 160 -4.6145 2.00000 161 -4.5760 2.00000 162 -4.5380 2.00000 163 -4.4976 2.00000 164 -4.4756 2.00000 165 -4.3512 2.00000 166 -4.3377 2.00000 167 -4.1630 2.00000 168 -4.1466 2.00000 169 -3.8972 2.00000 170 -3.7956 2.00000 171 -3.7844 2.00000 172 -3.7699 2.00000 173 -3.7062 2.00000 174 -3.6725 2.00000 175 -3.6020 2.00000 176 -3.5433 2.00000 177 -3.4972 2.00000 178 -3.4687 2.00000 179 -3.4574 2.00000 180 -3.3961 2.00000 181 -3.3289 2.00000 182 -3.2757 2.00000 183 -3.2561 2.00000 184 -3.2524 2.00000 185 -3.2328 2.00000 186 -3.2235 2.00000 187 -3.1743 2.00000 188 -3.1743 2.00000 189 -3.1055 2.00000 190 -3.1038 2.00000 191 -3.0994 2.00000 192 -3.0125 2.00000 193 -2.9675 2.00000 194 -2.9639 2.00000 195 -2.8955 2.00000 196 -2.8609 2.00000 197 -2.8402 2.00000 198 -2.8268 2.00000 199 -2.7890 2.00000 200 -2.7449 2.00000 201 -2.7441 2.00000 202 -2.7265 2.00000 203 -2.5626 2.00000 204 -2.5256 2.00000 205 -2.5246 2.00000 206 -2.4878 2.00000 207 -2.4873 2.00000 208 -2.4775 2.00000 209 -2.3814 2.00000 210 -2.3508 2.00000 211 -2.3288 2.00000 212 -2.3121 2.00000 213 -2.2772 2.00000 214 -2.2754 2.00000 215 -2.2393 2.00000 216 -2.2251 2.00000 217 -2.1628 2.00000 218 -2.1304 2.00000 219 -2.0257 2.00000 220 -1.9735 2.00000 221 -1.9599 2.00000 222 -1.9460 2.00000 223 -1.8688 2.00000 224 -1.8057 2.00000 225 -1.7904 2.00000 226 -1.7874 2.00000 227 -1.7503 2.00000 228 -1.7018 2.00000 229 -1.6265 2.00000 230 -1.6237 2.00000 231 -1.5853 2.00000 232 -1.5616 2.00000 233 -1.5405 2.00000 234 -1.5351 2.00000 235 -1.4248 2.00000 236 -1.4009 2.00000 237 -1.3867 2.00000 238 -1.3263 2.00000 239 -1.3139 2.00000 240 -1.3054 2.00000 241 -1.2954 2.00000 242 -1.2875 2.00000 243 -1.2659 2.00000 244 -1.2505 2.00000 245 -1.2475 2.00000 246 -1.1950 2.00000 247 -1.1935 2.00000 248 -1.1703 2.00000 249 -1.1378 2.00000 250 -1.1281 2.00000 251 -1.1081 2.00000 252 -1.0641 2.00000 253 -1.0395 2.00000 254 -1.0354 2.00000 255 -1.0172 2.00000 256 -0.9789 2.00000 257 -0.9711 2.00000 258 -0.9311 2.00000 259 -0.9054 2.00000 260 -0.8956 2.00000 261 -0.8941 2.00000 262 -0.8895 2.00000 263 -0.8614 2.00000 264 -0.8532 2.00000 265 -0.8364 2.00000 266 -0.8251 2.00000 267 -0.7883 2.00000 268 -0.7427 2.00000 269 -0.6930 2.00000 270 -0.6773 2.00000 271 -0.6585 2.00000 272 -0.6426 2.00000 273 -0.6274 2.00000 274 -0.6181 2.00000 275 -0.5665 2.00000 276 -0.5487 2.00000 277 -0.4886 2.00000 278 -0.4818 2.00000 279 -0.3786 2.00000 280 -0.3466 2.00000 281 4.6595 0.00000 282 5.7985 0.00000 283 5.9556 0.00000 284 6.3459 0.00000 285 6.3923 0.00000 286 6.5691 0.00000 287 6.5764 0.00000 288 6.6922 0.00000 289 6.8548 0.00000 290 6.9144 0.00000 291 7.1434 0.00000 292 7.1501 0.00000 293 7.1689 0.00000 294 7.2372 0.00000 295 7.3032 0.00000 296 7.3429 0.00000 297 7.3541 0.00000 298 7.3730 0.00000 299 7.6840 0.00000 300 7.7138 0.00000 301 7.7311 0.00000 302 7.7380 0.00000 303 7.7441 0.00000 304 7.7602 0.00000 305 7.7869 0.00000 306 7.8484 0.00000 307 7.8829 0.00000 308 7.8873 0.00000 309 7.9300 0.00000 310 7.9332 0.00000 311 7.9724 0.00000 312 7.9819 0.00000 313 8.0061 0.00000 314 8.0411 0.00000 315 8.0942 0.00000 316 8.1106 0.00000 317 8.1290 0.00000 318 8.1564 0.00000 319 8.1882 0.00000 320 8.2074 0.00000 321 8.2584 0.00000 322 8.2759 0.00000 323 8.3210 0.00000 324 8.4054 0.00000 325 8.4221 0.00000 326 8.4356 0.00000 327 8.4403 0.00000 328 8.4423 0.00000 329 8.5451 0.00000 330 8.5485 0.00000 331 8.6311 0.00000 332 8.6401 0.00000 333 8.6770 0.00000 334 8.6899 0.00000 335 8.7315 0.00000 336 8.7812 0.00000 337 8.8303 0.00000 338 8.8456 0.00000 339 8.9141 0.00000 340 8.9407 0.00000 341 8.9456 0.00000 342 8.9466 0.00000 343 8.9958 0.00000 344 9.0169 0.00000 345 9.0509 0.00000 346 9.1158 0.00000 347 9.1379 0.00000 348 9.1426 0.00000 349 9.1785 0.00000 350 9.2083 0.00000 351 9.2132 0.00000 352 9.2844 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0670 2.00000 2 -28.0669 2.00000 3 -27.6011 2.00000 4 -27.6011 2.00000 5 -27.5482 2.00000 6 -27.5482 2.00000 7 -27.5414 2.00000 8 -27.5414 2.00000 9 -23.5602 2.00000 10 -23.5520 2.00000 11 -23.4887 2.00000 12 -23.4836 2.00000 13 -23.0714 2.00000 14 -23.0651 2.00000 15 -23.0137 2.00000 16 -23.0103 2.00000 17 -19.9775 2.00000 18 -19.9641 2.00000 19 -19.8513 2.00000 20 -19.8403 2.00000 21 -19.8307 2.00000 22 -19.8019 2.00000 23 -19.7791 2.00000 24 -19.7787 2.00000 25 -19.6499 2.00000 26 -19.6437 2.00000 27 -19.6415 2.00000 28 -19.6328 2.00000 29 -19.6304 2.00000 30 -19.6134 2.00000 31 -19.5854 2.00000 32 -19.5737 2.00000 33 -19.5491 2.00000 34 -19.5404 2.00000 35 -19.5320 2.00000 36 -19.4945 2.00000 37 -19.3693 2.00000 38 -19.3541 2.00000 39 -19.3157 2.00000 40 -19.3049 2.00000 41 -19.2913 2.00000 42 -19.2906 2.00000 43 -19.2466 2.00000 44 -19.2407 2.00000 45 -19.2390 2.00000 46 -19.2163 2.00000 47 -19.1859 2.00000 48 -19.1779 2.00000 49 -19.1278 2.00000 50 -19.1263 2.00000 51 -18.9178 2.00000 52 -18.8762 2.00000 53 -18.8612 2.00000 54 -18.8482 2.00000 55 -18.8357 2.00000 56 -18.8160 2.00000 57 -18.7977 2.00000 58 -18.7972 2.00000 59 -18.7583 2.00000 60 -18.7444 2.00000 61 -18.7064 2.00000 62 -18.6892 2.00000 63 -13.4636 2.00000 64 -13.4633 2.00000 65 -12.9961 2.00000 66 -12.9943 2.00000 67 -12.9116 2.00000 68 -12.9110 2.00000 69 -12.7714 2.00000 70 -12.7708 2.00000 71 -11.5838 2.00000 72 -11.5833 2.00000 73 -11.5700 2.00000 74 -11.5691 2.00000 75 -11.5353 2.00000 76 -11.5352 2.00000 77 -11.1536 2.00000 78 -11.1535 2.00000 79 -11.1392 2.00000 80 -11.1386 2.00000 81 -11.1136 2.00000 82 -11.1132 2.00000 83 -11.1122 2.00000 84 -11.1113 2.00000 85 -11.0877 2.00000 86 -11.0875 2.00000 87 -11.0674 2.00000 88 -11.0673 2.00000 89 -11.0427 2.00000 90 -11.0424 2.00000 91 -11.0388 2.00000 92 -11.0387 2.00000 93 -11.0277 2.00000 94 -11.0277 2.00000 95 -9.5779 2.00000 96 -9.4088 2.00000 97 -9.3467 2.00000 98 -9.1923 2.00000 99 -8.9467 2.00000 100 -8.7949 2.00000 101 -8.7338 2.00000 102 -8.6118 2.00000 103 -8.0740 2.00000 104 -8.0299 2.00000 105 -7.7951 2.00000 106 -7.7749 2.00000 107 -7.7280 2.00000 108 -7.7090 2.00000 109 -7.6919 2.00000 110 -7.5973 2.00000 111 -7.5909 2.00000 112 -7.5448 2.00000 113 -7.5037 2.00000 114 -7.4976 2.00000 115 -7.4694 2.00000 116 -7.4172 2.00000 117 -7.3948 2.00000 118 -7.3946 2.00000 119 -7.3839 2.00000 120 -7.3381 2.00000 121 -7.2577 2.00000 122 -7.2065 2.00000 123 -7.1669 2.00000 124 -7.1339 2.00000 125 -7.0438 2.00000 126 -7.0029 2.00000 127 -6.9706 2.00000 128 -6.9529 2.00000 129 -6.7810 2.00000 130 -6.7296 2.00000 131 -6.6741 2.00000 132 -6.6732 2.00000 133 -6.6530 2.00000 134 -6.6045 2.00000 135 -6.5696 2.00000 136 -6.5559 2.00000 137 -6.4411 2.00000 138 -6.3557 2.00000 139 -6.2789 2.00000 140 -6.2512 2.00000 141 -6.2474 2.00000 142 -6.1296 2.00000 143 -6.1087 2.00000 144 -6.1063 2.00000 145 -5.9173 2.00000 146 -5.8913 2.00000 147 -5.7170 2.00000 148 -5.6903 2.00000 149 -5.4096 2.00000 150 -5.3903 2.00000 151 -5.2481 2.00000 152 -5.1963 2.00000 153 -4.9810 2.00000 154 -4.9618 2.00000 155 -4.8410 2.00000 156 -4.8071 2.00000 157 -4.7320 2.00000 158 -4.6995 2.00000 159 -4.6901 2.00000 160 -4.6441 2.00000 161 -4.6032 2.00000 162 -4.5350 2.00000 163 -4.4780 2.00000 164 -4.4765 2.00000 165 -4.3612 2.00000 166 -4.3496 2.00000 167 -4.1702 2.00000 168 -4.1419 2.00000 169 -3.9106 2.00000 170 -3.7970 2.00000 171 -3.7865 2.00000 172 -3.7545 2.00000 173 -3.6986 2.00000 174 -3.6813 2.00000 175 -3.6080 2.00000 176 -3.5681 2.00000 177 -3.4789 2.00000 178 -3.4787 2.00000 179 -3.4549 2.00000 180 -3.4110 2.00000 181 -3.3243 2.00000 182 -3.2761 2.00000 183 -3.2592 2.00000 184 -3.2424 2.00000 185 -3.2014 2.00000 186 -3.1945 2.00000 187 -3.1771 2.00000 188 -3.1537 2.00000 189 -3.1457 2.00000 190 -3.1061 2.00000 191 -3.0825 2.00000 192 -3.0164 2.00000 193 -2.9794 2.00000 194 -2.9538 2.00000 195 -2.9355 2.00000 196 -2.8659 2.00000 197 -2.8509 2.00000 198 -2.7993 2.00000 199 -2.7592 2.00000 200 -2.7542 2.00000 201 -2.7541 2.00000 202 -2.7077 2.00000 203 -2.5364 2.00000 204 -2.5279 2.00000 205 -2.5167 2.00000 206 -2.5095 2.00000 207 -2.4870 2.00000 208 -2.4846 2.00000 209 -2.3938 2.00000 210 -2.3480 2.00000 211 -2.3192 2.00000 212 -2.3167 2.00000 213 -2.2724 2.00000 214 -2.2684 2.00000 215 -2.2414 2.00000 216 -2.2308 2.00000 217 -2.1548 2.00000 218 -2.1371 2.00000 219 -2.0187 2.00000 220 -2.0056 2.00000 221 -1.9738 2.00000 222 -1.9485 2.00000 223 -1.8332 2.00000 224 -1.8100 2.00000 225 -1.8068 2.00000 226 -1.7641 2.00000 227 -1.7576 2.00000 228 -1.7107 2.00000 229 -1.6309 2.00000 230 -1.6275 2.00000 231 -1.5708 2.00000 232 -1.5625 2.00000 233 -1.5507 2.00000 234 -1.5033 2.00000 235 -1.4522 2.00000 236 -1.3846 2.00000 237 -1.3793 2.00000 238 -1.3467 2.00000 239 -1.3230 2.00000 240 -1.2945 2.00000 241 -1.2906 2.00000 242 -1.2821 2.00000 243 -1.2664 2.00000 244 -1.2459 2.00000 245 -1.2453 2.00000 246 -1.2247 2.00000 247 -1.1822 2.00000 248 -1.1505 2.00000 249 -1.1424 2.00000 250 -1.1197 2.00000 251 -1.0874 2.00000 252 -1.0799 2.00000 253 -1.0772 2.00000 254 -1.0341 2.00000 255 -1.0232 2.00000 256 -0.9731 2.00000 257 -0.9626 2.00000 258 -0.9374 2.00000 259 -0.9330 2.00000 260 -0.9078 2.00000 261 -0.9058 2.00000 262 -0.8786 2.00000 263 -0.8441 2.00000 264 -0.8319 2.00000 265 -0.8159 2.00000 266 -0.8141 2.00000 267 -0.7950 2.00000 268 -0.7364 2.00000 269 -0.6867 2.00000 270 -0.6765 2.00000 271 -0.6650 2.00000 272 -0.6475 2.00000 273 -0.6355 2.00000 274 -0.6262 2.00000 275 -0.5671 2.00000 276 -0.5567 2.00000 277 -0.5298 2.00000 278 -0.4126 2.00000 279 -0.3905 2.00000 280 -0.3682 2.00000 281 5.0333 0.00000 282 5.1534 0.00000 283 6.1149 0.00000 284 6.1464 0.00000 285 6.4737 0.00000 286 6.5691 0.00000 287 6.5793 0.00000 288 6.7798 0.00000 289 6.9550 0.00000 290 7.1068 0.00000 291 7.1315 0.00000 292 7.1373 0.00000 293 7.2469 0.00000 294 7.2532 0.00000 295 7.3180 0.00000 296 7.3974 0.00000 297 7.4117 0.00000 298 7.5219 0.00000 299 7.5464 0.00000 300 7.5756 0.00000 301 7.6233 0.00000 302 7.6970 0.00000 303 7.7366 0.00000 304 7.7436 0.00000 305 7.7977 0.00000 306 7.8028 0.00000 307 7.8627 0.00000 308 7.8918 0.00000 309 7.9015 0.00000 310 7.9223 0.00000 311 7.9663 0.00000 312 7.9713 0.00000 313 8.0251 0.00000 314 8.0452 0.00000 315 8.0707 0.00000 316 8.0884 0.00000 317 8.1553 0.00000 318 8.1997 0.00000 319 8.2108 0.00000 320 8.2536 0.00000 321 8.2567 0.00000 322 8.2743 0.00000 323 8.3363 0.00000 324 8.3711 0.00000 325 8.3904 0.00000 326 8.4100 0.00000 327 8.4251 0.00000 328 8.4381 0.00000 329 8.5134 0.00000 330 8.5409 0.00000 331 8.5771 0.00000 332 8.5866 0.00000 333 8.6592 0.00000 334 8.7488 0.00000 335 8.7489 0.00000 336 8.8346 0.00000 337 8.8347 0.00000 338 8.8520 0.00000 339 8.8765 0.00000 340 8.9407 0.00000 341 8.9537 0.00000 342 8.9597 0.00000 343 8.9866 0.00000 344 8.9980 0.00000 345 9.0421 0.00000 346 9.0712 0.00000 347 9.1421 0.00000 348 9.1626 0.00000 349 9.2052 0.00000 350 9.2185 0.00000 351 9.2406 0.00000 352 9.2725 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0670 2.00000 2 -28.0669 2.00000 3 -27.6012 2.00000 4 -27.6010 2.00000 5 -27.5483 2.00000 6 -27.5481 2.00000 7 -27.5414 2.00000 8 -27.5413 2.00000 9 -23.5594 2.00000 10 -23.5528 2.00000 11 -23.4895 2.00000 12 -23.4828 2.00000 13 -23.0720 2.00000 14 -23.0645 2.00000 15 -23.0132 2.00000 16 -23.0109 2.00000 17 -19.9806 2.00000 18 -19.9606 2.00000 19 -19.8506 2.00000 20 -19.8439 2.00000 21 -19.8230 2.00000 22 -19.8061 2.00000 23 -19.7803 2.00000 24 -19.7786 2.00000 25 -19.6510 2.00000 26 -19.6435 2.00000 27 -19.6423 2.00000 28 -19.6321 2.00000 29 -19.6280 2.00000 30 -19.6176 2.00000 31 -19.5860 2.00000 32 -19.5756 2.00000 33 -19.5411 2.00000 34 -19.5395 2.00000 35 -19.5383 2.00000 36 -19.4934 2.00000 37 -19.3660 2.00000 38 -19.3557 2.00000 39 -19.3204 2.00000 40 -19.2993 2.00000 41 -19.2934 2.00000 42 -19.2911 2.00000 43 -19.2444 2.00000 44 -19.2434 2.00000 45 -19.2341 2.00000 46 -19.2231 2.00000 47 -19.1880 2.00000 48 -19.1717 2.00000 49 -19.1309 2.00000 50 -19.1251 2.00000 51 -18.9175 2.00000 52 -18.8769 2.00000 53 -18.8608 2.00000 54 -18.8492 2.00000 55 -18.8358 2.00000 56 -18.8152 2.00000 57 -18.7983 2.00000 58 -18.7964 2.00000 59 -18.7584 2.00000 60 -18.7445 2.00000 61 -18.7067 2.00000 62 -18.6891 2.00000 63 -13.4644 2.00000 64 -13.4626 2.00000 65 -12.9967 2.00000 66 -12.9937 2.00000 67 -12.9117 2.00000 68 -12.9106 2.00000 69 -12.7728 2.00000 70 -12.7694 2.00000 71 -11.5844 2.00000 72 -11.5831 2.00000 73 -11.5698 2.00000 74 -11.5693 2.00000 75 -11.5354 2.00000 76 -11.5351 2.00000 77 -11.1564 2.00000 78 -11.1470 2.00000 79 -11.1446 2.00000 80 -11.1336 2.00000 81 -11.1206 2.00000 82 -11.1174 2.00000 83 -11.1098 2.00000 84 -11.1033 2.00000 85 -11.0928 2.00000 86 -11.0862 2.00000 87 -11.0696 2.00000 88 -11.0648 2.00000 89 -11.0439 2.00000 90 -11.0409 2.00000 91 -11.0402 2.00000 92 -11.0368 2.00000 93 -11.0286 2.00000 94 -11.0271 2.00000 95 -9.5798 2.00000 96 -9.3986 2.00000 97 -9.3486 2.00000 98 -9.1877 2.00000 99 -8.9547 2.00000 100 -8.7884 2.00000 101 -8.7854 2.00000 102 -8.5634 2.00000 103 -8.0873 2.00000 104 -8.0026 2.00000 105 -7.8048 2.00000 106 -7.7967 2.00000 107 -7.7127 2.00000 108 -7.7099 2.00000 109 -7.6998 2.00000 110 -7.6461 2.00000 111 -7.5620 2.00000 112 -7.5068 2.00000 113 -7.5022 2.00000 114 -7.4801 2.00000 115 -7.4501 2.00000 116 -7.4488 2.00000 117 -7.4131 2.00000 118 -7.3769 2.00000 119 -7.3683 2.00000 120 -7.3485 2.00000 121 -7.2571 2.00000 122 -7.2346 2.00000 123 -7.1899 2.00000 124 -7.1284 2.00000 125 -7.0576 2.00000 126 -6.9975 2.00000 127 -6.9356 2.00000 128 -6.9064 2.00000 129 -6.8637 2.00000 130 -6.7408 2.00000 131 -6.6707 2.00000 132 -6.6547 2.00000 133 -6.6492 2.00000 134 -6.5867 2.00000 135 -6.5752 2.00000 136 -6.5478 2.00000 137 -6.4228 2.00000 138 -6.3847 2.00000 139 -6.2761 2.00000 140 -6.2521 2.00000 141 -6.2427 2.00000 142 -6.1272 2.00000 143 -6.1184 2.00000 144 -6.0997 2.00000 145 -5.9278 2.00000 146 -5.8818 2.00000 147 -5.7078 2.00000 148 -5.6957 2.00000 149 -5.4417 2.00000 150 -5.3453 2.00000 151 -5.2698 2.00000 152 -5.1946 2.00000 153 -5.0108 2.00000 154 -4.9326 2.00000 155 -4.8547 2.00000 156 -4.7758 2.00000 157 -4.7017 2.00000 158 -4.6888 2.00000 159 -4.6752 2.00000 160 -4.6586 2.00000 161 -4.6417 2.00000 162 -4.5488 2.00000 163 -4.5292 2.00000 164 -4.4178 2.00000 165 -4.3688 2.00000 166 -4.3580 2.00000 167 -4.1746 2.00000 168 -4.1367 2.00000 169 -3.9266 2.00000 170 -3.7788 2.00000 171 -3.7766 2.00000 172 -3.7690 2.00000 173 -3.7148 2.00000 174 -3.6878 2.00000 175 -3.5760 2.00000 176 -3.5591 2.00000 177 -3.4933 2.00000 178 -3.4813 2.00000 179 -3.4366 2.00000 180 -3.4208 2.00000 181 -3.3350 2.00000 182 -3.2899 2.00000 183 -3.2553 2.00000 184 -3.2422 2.00000 185 -3.2144 2.00000 186 -3.1828 2.00000 187 -3.1797 2.00000 188 -3.1642 2.00000 189 -3.1122 2.00000 190 -3.1104 2.00000 191 -3.0702 2.00000 192 -3.0600 2.00000 193 -2.9836 2.00000 194 -2.9429 2.00000 195 -2.8969 2.00000 196 -2.8568 2.00000 197 -2.8300 2.00000 198 -2.7907 2.00000 199 -2.7847 2.00000 200 -2.7830 2.00000 201 -2.7270 2.00000 202 -2.7062 2.00000 203 -2.5650 2.00000 204 -2.5324 2.00000 205 -2.5150 2.00000 206 -2.4961 2.00000 207 -2.4901 2.00000 208 -2.4601 2.00000 209 -2.4061 2.00000 210 -2.3493 2.00000 211 -2.3454 2.00000 212 -2.2811 2.00000 213 -2.2766 2.00000 214 -2.2578 2.00000 215 -2.2431 2.00000 216 -2.2386 2.00000 217 -2.1561 2.00000 218 -2.1468 2.00000 219 -2.0266 2.00000 220 -1.9836 2.00000 221 -1.9427 2.00000 222 -1.9379 2.00000 223 -1.8702 2.00000 224 -1.8283 2.00000 225 -1.8189 2.00000 226 -1.7871 2.00000 227 -1.7421 2.00000 228 -1.7102 2.00000 229 -1.6319 2.00000 230 -1.6117 2.00000 231 -1.5734 2.00000 232 -1.5586 2.00000 233 -1.5584 2.00000 234 -1.4931 2.00000 235 -1.4353 2.00000 236 -1.4203 2.00000 237 -1.3711 2.00000 238 -1.3451 2.00000 239 -1.3205 2.00000 240 -1.3082 2.00000 241 -1.3070 2.00000 242 -1.2806 2.00000 243 -1.2694 2.00000 244 -1.2553 2.00000 245 -1.2516 2.00000 246 -1.2059 2.00000 247 -1.1942 2.00000 248 -1.1614 2.00000 249 -1.1256 2.00000 250 -1.1110 2.00000 251 -1.1066 2.00000 252 -1.0542 2.00000 253 -1.0462 2.00000 254 -1.0333 2.00000 255 -0.9877 2.00000 256 -0.9842 2.00000 257 -0.9687 2.00000 258 -0.9591 2.00000 259 -0.9555 2.00000 260 -0.9309 2.00000 261 -0.8951 2.00000 262 -0.8586 2.00000 263 -0.8436 2.00000 264 -0.8418 2.00000 265 -0.8264 2.00000 266 -0.7935 2.00000 267 -0.7864 2.00000 268 -0.7353 2.00000 269 -0.6922 2.00000 270 -0.6810 2.00000 271 -0.6693 2.00000 272 -0.6433 2.00000 273 -0.6385 2.00000 274 -0.6222 2.00000 275 -0.5728 2.00000 276 -0.5530 2.00000 277 -0.5223 2.00000 278 -0.4550 2.00000 279 -0.3858 2.00000 280 -0.3397 2.00000 281 5.2368 0.00000 282 5.3698 0.00000 283 5.4145 0.00000 284 6.0037 0.00000 285 6.5046 0.00000 286 6.6416 0.00000 287 6.8485 0.00000 288 6.8645 0.00000 289 7.0180 0.00000 290 7.1451 0.00000 291 7.1485 0.00000 292 7.1758 0.00000 293 7.1794 0.00000 294 7.3416 0.00000 295 7.3548 0.00000 296 7.3877 0.00000 297 7.4203 0.00000 298 7.4636 0.00000 299 7.5578 0.00000 300 7.5650 0.00000 301 7.5869 0.00000 302 7.6895 0.00000 303 7.7349 0.00000 304 7.7364 0.00000 305 7.7938 0.00000 306 7.7960 0.00000 307 7.8447 0.00000 308 7.8448 0.00000 309 7.9062 0.00000 310 7.9094 0.00000 311 7.9374 0.00000 312 8.0013 0.00000 313 8.0205 0.00000 314 8.0271 0.00000 315 8.0913 0.00000 316 8.1131 0.00000 317 8.1661 0.00000 318 8.1741 0.00000 319 8.1842 0.00000 320 8.2210 0.00000 321 8.2274 0.00000 322 8.2561 0.00000 323 8.3923 0.00000 324 8.4118 0.00000 325 8.4241 0.00000 326 8.4349 0.00000 327 8.4455 0.00000 328 8.4915 0.00000 329 8.4927 0.00000 330 8.5575 0.00000 331 8.5965 0.00000 332 8.6541 0.00000 333 8.6855 0.00000 334 8.7573 0.00000 335 8.7827 0.00000 336 8.7872 0.00000 337 8.7932 0.00000 338 8.8112 0.00000 339 8.8345 0.00000 340 8.8488 0.00000 341 8.8532 0.00000 342 8.9055 0.00000 343 8.9459 0.00000 344 9.0053 0.00000 345 9.0518 0.00000 346 9.0541 0.00000 347 9.0570 0.00000 348 9.0910 0.00000 349 9.1443 0.00000 350 9.2099 0.00000 351 9.2510 0.00000 352 9.3017 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0670 2.00000 2 -28.0669 2.00000 3 -27.6012 2.00000 4 -27.6010 2.00000 5 -27.5483 2.00000 6 -27.5481 2.00000 7 -27.5414 2.00000 8 -27.5414 2.00000 9 -23.5607 2.00000 10 -23.5510 2.00000 11 -23.4877 2.00000 12 -23.4844 2.00000 13 -23.0710 2.00000 14 -23.0659 2.00000 15 -23.0144 2.00000 16 -23.0097 2.00000 17 -19.9843 2.00000 18 -19.9669 2.00000 19 -19.8493 2.00000 20 -19.8455 2.00000 21 -19.8227 2.00000 22 -19.8041 2.00000 23 -19.7791 2.00000 24 -19.7693 2.00000 25 -19.6515 2.00000 26 -19.6403 2.00000 27 -19.6369 2.00000 28 -19.6303 2.00000 29 -19.6266 2.00000 30 -19.6253 2.00000 31 -19.5851 2.00000 32 -19.5697 2.00000 33 -19.5582 2.00000 34 -19.5424 2.00000 35 -19.5344 2.00000 36 -19.4830 2.00000 37 -19.3687 2.00000 38 -19.3521 2.00000 39 -19.3123 2.00000 40 -19.3092 2.00000 41 -19.2911 2.00000 42 -19.2890 2.00000 43 -19.2505 2.00000 44 -19.2435 2.00000 45 -19.2367 2.00000 46 -19.2019 2.00000 47 -19.1824 2.00000 48 -19.1771 2.00000 49 -19.1409 2.00000 50 -19.1285 2.00000 51 -18.9179 2.00000 52 -18.8766 2.00000 53 -18.8628 2.00000 54 -18.8500 2.00000 55 -18.8359 2.00000 56 -18.8166 2.00000 57 -18.7997 2.00000 58 -18.7984 2.00000 59 -18.7578 2.00000 60 -18.7437 2.00000 61 -18.7059 2.00000 62 -18.6890 2.00000 63 -13.4675 2.00000 64 -13.4671 2.00000 65 -12.9894 2.00000 66 -12.9864 2.00000 67 -12.9129 2.00000 68 -12.9104 2.00000 69 -12.7730 2.00000 70 -12.7687 2.00000 71 -11.5845 2.00000 72 -11.5840 2.00000 73 -11.5707 2.00000 74 -11.5690 2.00000 75 -11.5369 2.00000 76 -11.5363 2.00000 77 -11.1578 2.00000 78 -11.1478 2.00000 79 -11.1449 2.00000 80 -11.1347 2.00000 81 -11.1211 2.00000 82 -11.1159 2.00000 83 -11.1108 2.00000 84 -11.1031 2.00000 85 -11.0922 2.00000 86 -11.0865 2.00000 87 -11.0695 2.00000 88 -11.0654 2.00000 89 -11.0422 2.00000 90 -11.0414 2.00000 91 -11.0411 2.00000 92 -11.0376 2.00000 93 -11.0290 2.00000 94 -11.0275 2.00000 95 -9.5574 2.00000 96 -9.3629 2.00000 97 -9.3251 2.00000 98 -9.1445 2.00000 99 -9.0085 2.00000 100 -8.8068 2.00000 101 -8.8032 2.00000 102 -8.6555 2.00000 103 -8.0596 2.00000 104 -8.0084 2.00000 105 -7.8220 2.00000 106 -7.7647 2.00000 107 -7.7427 2.00000 108 -7.7393 2.00000 109 -7.7049 2.00000 110 -7.6563 2.00000 111 -7.5467 2.00000 112 -7.5397 2.00000 113 -7.5085 2.00000 114 -7.4950 2.00000 115 -7.4529 2.00000 116 -7.4458 2.00000 117 -7.4130 2.00000 118 -7.3738 2.00000 119 -7.3483 2.00000 120 -7.3037 2.00000 121 -7.2940 2.00000 122 -7.2565 2.00000 123 -7.1302 2.00000 124 -7.1133 2.00000 125 -7.0414 2.00000 126 -6.9525 2.00000 127 -6.9461 2.00000 128 -6.9448 2.00000 129 -6.7651 2.00000 130 -6.7528 2.00000 131 -6.6744 2.00000 132 -6.6588 2.00000 133 -6.6405 2.00000 134 -6.6203 2.00000 135 -6.5856 2.00000 136 -6.5115 2.00000 137 -6.4529 2.00000 138 -6.3389 2.00000 139 -6.2799 2.00000 140 -6.2633 2.00000 141 -6.2381 2.00000 142 -6.1646 2.00000 143 -6.1434 2.00000 144 -6.0833 2.00000 145 -5.9142 2.00000 146 -5.8977 2.00000 147 -5.7310 2.00000 148 -5.6746 2.00000 149 -5.4223 2.00000 150 -5.3579 2.00000 151 -5.1971 2.00000 152 -5.1829 2.00000 153 -5.0374 2.00000 154 -4.9452 2.00000 155 -4.9028 2.00000 156 -4.7784 2.00000 157 -4.7485 2.00000 158 -4.7313 2.00000 159 -4.6665 2.00000 160 -4.6081 2.00000 161 -4.6068 2.00000 162 -4.5748 2.00000 163 -4.5130 2.00000 164 -4.4152 2.00000 165 -4.3326 2.00000 166 -4.2887 2.00000 167 -4.2464 2.00000 168 -4.2148 2.00000 169 -3.8793 2.00000 170 -3.8592 2.00000 171 -3.8144 2.00000 172 -3.7658 2.00000 173 -3.6724 2.00000 174 -3.6581 2.00000 175 -3.5922 2.00000 176 -3.5380 2.00000 177 -3.4180 2.00000 178 -3.3791 2.00000 179 -3.3352 2.00000 180 -3.3316 2.00000 181 -3.2826 2.00000 182 -3.2756 2.00000 183 -3.2539 2.00000 184 -3.2299 2.00000 185 -3.2095 2.00000 186 -3.1914 2.00000 187 -3.1728 2.00000 188 -3.1702 2.00000 189 -3.1528 2.00000 190 -3.1478 2.00000 191 -3.0712 2.00000 192 -3.0675 2.00000 193 -3.0264 2.00000 194 -3.0188 2.00000 195 -2.9039 2.00000 196 -2.8790 2.00000 197 -2.8671 2.00000 198 -2.8498 2.00000 199 -2.8331 2.00000 200 -2.7746 2.00000 201 -2.7352 2.00000 202 -2.6874 2.00000 203 -2.5823 2.00000 204 -2.5788 2.00000 205 -2.5780 2.00000 206 -2.5681 2.00000 207 -2.4935 2.00000 208 -2.4879 2.00000 209 -2.3716 2.00000 210 -2.3559 2.00000 211 -2.3121 2.00000 212 -2.2989 2.00000 213 -2.2649 2.00000 214 -2.2432 2.00000 215 -2.2405 2.00000 216 -2.2101 2.00000 217 -2.1861 2.00000 218 -2.0969 2.00000 219 -1.9965 2.00000 220 -1.9620 2.00000 221 -1.8854 2.00000 222 -1.8747 2.00000 223 -1.8601 2.00000 224 -1.8105 2.00000 225 -1.7886 2.00000 226 -1.7748 2.00000 227 -1.7597 2.00000 228 -1.7521 2.00000 229 -1.5986 2.00000 230 -1.5927 2.00000 231 -1.5822 2.00000 232 -1.5691 2.00000 233 -1.5487 2.00000 234 -1.5185 2.00000 235 -1.4310 2.00000 236 -1.4206 2.00000 237 -1.4044 2.00000 238 -1.3555 2.00000 239 -1.3342 2.00000 240 -1.2904 2.00000 241 -1.2868 2.00000 242 -1.2727 2.00000 243 -1.2660 2.00000 244 -1.2563 2.00000 245 -1.2559 2.00000 246 -1.2054 2.00000 247 -1.1857 2.00000 248 -1.1679 2.00000 249 -1.1267 2.00000 250 -1.1178 2.00000 251 -1.0644 2.00000 252 -1.0629 2.00000 253 -1.0530 2.00000 254 -1.0359 2.00000 255 -1.0025 2.00000 256 -0.9867 2.00000 257 -0.9800 2.00000 258 -0.9715 2.00000 259 -0.9348 2.00000 260 -0.9204 2.00000 261 -0.8959 2.00000 262 -0.8930 2.00000 263 -0.8867 2.00000 264 -0.8846 2.00000 265 -0.8355 2.00000 266 -0.8305 2.00000 267 -0.7956 2.00000 268 -0.7400 2.00000 269 -0.7281 2.00000 270 -0.6799 2.00000 271 -0.6794 2.00000 272 -0.6488 2.00000 273 -0.6274 2.00000 274 -0.6174 2.00000 275 -0.5680 2.00000 276 -0.5484 2.00000 277 -0.4960 2.00000 278 -0.4754 2.00000 279 -0.3817 2.00000 280 -0.3412 2.00000 281 5.2120 0.00000 282 5.4674 0.00000 283 6.2124 0.00000 284 6.2447 0.00000 285 6.3447 0.00000 286 6.3553 0.00000 287 6.6241 0.00000 288 6.7165 0.00000 289 6.8084 0.00000 290 6.8575 0.00000 291 7.0526 0.00000 292 7.1325 0.00000 293 7.1368 0.00000 294 7.1403 0.00000 295 7.1963 0.00000 296 7.2746 0.00000 297 7.3351 0.00000 298 7.3999 0.00000 299 7.5102 0.00000 300 7.6080 0.00000 301 7.6080 0.00000 302 7.6254 0.00000 303 7.7294 0.00000 304 7.7505 0.00000 305 7.7875 0.00000 306 7.8741 0.00000 307 7.8951 0.00000 308 7.9443 0.00000 309 7.9659 0.00000 310 8.0066 0.00000 311 8.0178 0.00000 312 8.0229 0.00000 313 8.0634 0.00000 314 8.0785 0.00000 315 8.1128 0.00000 316 8.1150 0.00000 317 8.1927 0.00000 318 8.2234 0.00000 319 8.2368 0.00000 320 8.2665 0.00000 321 8.2967 0.00000 322 8.2994 0.00000 323 8.3523 0.00000 324 8.3604 0.00000 325 8.4791 0.00000 326 8.4885 0.00000 327 8.5481 0.00000 328 8.5678 0.00000 329 8.5716 0.00000 330 8.5928 0.00000 331 8.6535 0.00000 332 8.7091 0.00000 333 8.7352 0.00000 334 8.7444 0.00000 335 8.7466 0.00000 336 8.7607 0.00000 337 8.8129 0.00000 338 8.8779 0.00000 339 8.9059 0.00000 340 8.9568 0.00000 341 8.9728 0.00000 342 8.9820 0.00000 343 9.0051 0.00000 344 9.0222 0.00000 345 9.0273 0.00000 346 9.1270 0.00000 347 9.1510 0.00000 348 9.1676 0.00000 349 9.1757 0.00000 350 9.1856 0.00000 351 9.2239 0.00000 352 9.2440 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0670 2.00000 2 -28.0669 2.00000 3 -27.6011 2.00000 4 -27.6011 2.00000 5 -27.5482 2.00000 6 -27.5482 2.00000 7 -27.5414 2.00000 8 -27.5414 2.00000 9 -23.5600 2.00000 10 -23.5518 2.00000 11 -23.4886 2.00000 12 -23.4835 2.00000 13 -23.0716 2.00000 14 -23.0653 2.00000 15 -23.0138 2.00000 16 -23.0103 2.00000 17 -19.9826 2.00000 18 -19.9691 2.00000 19 -19.8483 2.00000 20 -19.8429 2.00000 21 -19.8279 2.00000 22 -19.8015 2.00000 23 -19.7760 2.00000 24 -19.7743 2.00000 25 -19.6456 2.00000 26 -19.6406 2.00000 27 -19.6398 2.00000 28 -19.6328 2.00000 29 -19.6268 2.00000 30 -19.6237 2.00000 31 -19.5913 2.00000 32 -19.5709 2.00000 33 -19.5532 2.00000 34 -19.5396 2.00000 35 -19.5381 2.00000 36 -19.4826 2.00000 37 -19.3669 2.00000 38 -19.3536 2.00000 39 -19.3156 2.00000 40 -19.3046 2.00000 41 -19.2914 2.00000 42 -19.2903 2.00000 43 -19.2467 2.00000 44 -19.2425 2.00000 45 -19.2401 2.00000 46 -19.2080 2.00000 47 -19.1834 2.00000 48 -19.1710 2.00000 49 -19.1375 2.00000 50 -19.1326 2.00000 51 -18.9187 2.00000 52 -18.8764 2.00000 53 -18.8629 2.00000 54 -18.8504 2.00000 55 -18.8362 2.00000 56 -18.8159 2.00000 57 -18.7991 2.00000 58 -18.7986 2.00000 59 -18.7580 2.00000 60 -18.7440 2.00000 61 -18.7061 2.00000 62 -18.6890 2.00000 63 -13.4677 2.00000 64 -13.4670 2.00000 65 -12.9888 2.00000 66 -12.9868 2.00000 67 -12.9119 2.00000 68 -12.9114 2.00000 69 -12.7708 2.00000 70 -12.7706 2.00000 71 -11.5847 2.00000 72 -11.5842 2.00000 73 -11.5702 2.00000 74 -11.5694 2.00000 75 -11.5367 2.00000 76 -11.5365 2.00000 77 -11.1547 2.00000 78 -11.1546 2.00000 79 -11.1392 2.00000 80 -11.1388 2.00000 81 -11.1138 2.00000 82 -11.1135 2.00000 83 -11.1127 2.00000 84 -11.1119 2.00000 85 -11.0878 2.00000 86 -11.0876 2.00000 87 -11.0678 2.00000 88 -11.0675 2.00000 89 -11.0418 2.00000 90 -11.0417 2.00000 91 -11.0398 2.00000 92 -11.0397 2.00000 93 -11.0282 2.00000 94 -11.0279 2.00000 95 -9.5567 2.00000 96 -9.3633 2.00000 97 -9.3250 2.00000 98 -9.1459 2.00000 99 -8.9999 2.00000 100 -8.8180 2.00000 101 -8.8035 2.00000 102 -8.6518 2.00000 103 -8.0460 2.00000 104 -8.0192 2.00000 105 -7.8161 2.00000 106 -7.7777 2.00000 107 -7.7560 2.00000 108 -7.7228 2.00000 109 -7.6941 2.00000 110 -7.6155 2.00000 111 -7.6113 2.00000 112 -7.5486 2.00000 113 -7.5214 2.00000 114 -7.4910 2.00000 115 -7.4567 2.00000 116 -7.4037 2.00000 117 -7.3949 2.00000 118 -7.3894 2.00000 119 -7.3550 2.00000 120 -7.3214 2.00000 121 -7.2755 2.00000 122 -7.2454 2.00000 123 -7.1390 2.00000 124 -7.1092 2.00000 125 -7.0689 2.00000 126 -6.9375 2.00000 127 -6.9367 2.00000 128 -6.9157 2.00000 129 -6.8122 2.00000 130 -6.7549 2.00000 131 -6.7005 2.00000 132 -6.6731 2.00000 133 -6.6317 2.00000 134 -6.5949 2.00000 135 -6.5736 2.00000 136 -6.5218 2.00000 137 -6.4343 2.00000 138 -6.3115 2.00000 139 -6.3041 2.00000 140 -6.2596 2.00000 141 -6.2429 2.00000 142 -6.1608 2.00000 143 -6.1546 2.00000 144 -6.0826 2.00000 145 -5.9147 2.00000 146 -5.8966 2.00000 147 -5.7138 2.00000 148 -5.6938 2.00000 149 -5.3954 2.00000 150 -5.3666 2.00000 151 -5.2133 2.00000 152 -5.1957 2.00000 153 -5.0041 2.00000 154 -4.9973 2.00000 155 -4.8344 2.00000 156 -4.8037 2.00000 157 -4.7355 2.00000 158 -4.7115 2.00000 159 -4.6877 2.00000 160 -4.6331 2.00000 161 -4.6015 2.00000 162 -4.5698 2.00000 163 -4.4774 2.00000 164 -4.4655 2.00000 165 -4.3317 2.00000 166 -4.2956 2.00000 167 -4.2543 2.00000 168 -4.2067 2.00000 169 -3.8886 2.00000 170 -3.8573 2.00000 171 -3.8174 2.00000 172 -3.7570 2.00000 173 -3.6657 2.00000 174 -3.6645 2.00000 175 -3.5859 2.00000 176 -3.5296 2.00000 177 -3.4042 2.00000 178 -3.4000 2.00000 179 -3.3350 2.00000 180 -3.3288 2.00000 181 -3.3079 2.00000 182 -3.2693 2.00000 183 -3.2636 2.00000 184 -3.2324 2.00000 185 -3.2262 2.00000 186 -3.1791 2.00000 187 -3.1763 2.00000 188 -3.1515 2.00000 189 -3.1298 2.00000 190 -3.1285 2.00000 191 -3.0864 2.00000 192 -3.0496 2.00000 193 -3.0325 2.00000 194 -3.0216 2.00000 195 -2.9030 2.00000 196 -2.8640 2.00000 197 -2.8508 2.00000 198 -2.8478 2.00000 199 -2.8014 2.00000 200 -2.7914 2.00000 201 -2.7409 2.00000 202 -2.7369 2.00000 203 -2.5916 2.00000 204 -2.5884 2.00000 205 -2.5732 2.00000 206 -2.5631 2.00000 207 -2.4928 2.00000 208 -2.4859 2.00000 209 -2.3588 2.00000 210 -2.3217 2.00000 211 -2.3104 2.00000 212 -2.3094 2.00000 213 -2.2760 2.00000 214 -2.2606 2.00000 215 -2.2242 2.00000 216 -2.2232 2.00000 217 -2.1854 2.00000 218 -2.1138 2.00000 219 -2.0021 2.00000 220 -1.9639 2.00000 221 -1.8836 2.00000 222 -1.8655 2.00000 223 -1.8635 2.00000 224 -1.8107 2.00000 225 -1.7877 2.00000 226 -1.7755 2.00000 227 -1.7722 2.00000 228 -1.7585 2.00000 229 -1.6095 2.00000 230 -1.5936 2.00000 231 -1.5801 2.00000 232 -1.5641 2.00000 233 -1.5170 2.00000 234 -1.5155 2.00000 235 -1.4465 2.00000 236 -1.4132 2.00000 237 -1.4021 2.00000 238 -1.3629 2.00000 239 -1.3339 2.00000 240 -1.2896 2.00000 241 -1.2733 2.00000 242 -1.2713 2.00000 243 -1.2697 2.00000 244 -1.2558 2.00000 245 -1.2499 2.00000 246 -1.2168 2.00000 247 -1.1904 2.00000 248 -1.1568 2.00000 249 -1.1475 2.00000 250 -1.1040 2.00000 251 -1.0848 2.00000 252 -1.0793 2.00000 253 -1.0454 2.00000 254 -1.0227 2.00000 255 -1.0060 2.00000 256 -0.9820 2.00000 257 -0.9716 2.00000 258 -0.9606 2.00000 259 -0.9475 2.00000 260 -0.9350 2.00000 261 -0.8954 2.00000 262 -0.8912 2.00000 263 -0.8818 2.00000 264 -0.8812 2.00000 265 -0.8198 2.00000 266 -0.8163 2.00000 267 -0.7922 2.00000 268 -0.7343 2.00000 269 -0.7254 2.00000 270 -0.6829 2.00000 271 -0.6772 2.00000 272 -0.6487 2.00000 273 -0.6408 2.00000 274 -0.6271 2.00000 275 -0.5677 2.00000 276 -0.5564 2.00000 277 -0.5396 2.00000 278 -0.4101 2.00000 279 -0.3866 2.00000 280 -0.3667 2.00000 281 5.4049 0.00000 282 5.6740 0.00000 283 5.7652 0.00000 284 5.8937 0.00000 285 6.4287 0.00000 286 6.4564 0.00000 287 6.5815 0.00000 288 6.6729 0.00000 289 6.8343 0.00000 290 6.9168 0.00000 291 7.0866 0.00000 292 7.1346 0.00000 293 7.1624 0.00000 294 7.2255 0.00000 295 7.2445 0.00000 296 7.4054 0.00000 297 7.4202 0.00000 298 7.4811 0.00000 299 7.5002 0.00000 300 7.5881 0.00000 301 7.5898 0.00000 302 7.6645 0.00000 303 7.7058 0.00000 304 7.7872 0.00000 305 7.8387 0.00000 306 7.8503 0.00000 307 7.8680 0.00000 308 7.8738 0.00000 309 7.9376 0.00000 310 7.9605 0.00000 311 7.9778 0.00000 312 7.9838 0.00000 313 8.0629 0.00000 314 8.0966 0.00000 315 8.1009 0.00000 316 8.1182 0.00000 317 8.1412 0.00000 318 8.1505 0.00000 319 8.2573 0.00000 320 8.2584 0.00000 321 8.3387 0.00000 322 8.3522 0.00000 323 8.3839 0.00000 324 8.3846 0.00000 325 8.4145 0.00000 326 8.4701 0.00000 327 8.5140 0.00000 328 8.5293 0.00000 329 8.5697 0.00000 330 8.5855 0.00000 331 8.6105 0.00000 332 8.6454 0.00000 333 8.6828 0.00000 334 8.7338 0.00000 335 8.7642 0.00000 336 8.7710 0.00000 337 8.8254 0.00000 338 8.8498 0.00000 339 8.9369 0.00000 340 8.9427 0.00000 341 8.9528 0.00000 342 9.0084 0.00000 343 9.0261 0.00000 344 9.0332 0.00000 345 9.0923 0.00000 346 9.0970 0.00000 347 9.1372 0.00000 348 9.1425 0.00000 349 9.1957 0.00000 350 9.2191 0.00000 351 9.2313 0.00000 352 9.2655 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0670 2.00000 2 -28.0669 2.00000 3 -27.6012 2.00000 4 -27.6010 2.00000 5 -27.5483 2.00000 6 -27.5481 2.00000 7 -27.5414 2.00000 8 -27.5414 2.00000 9 -23.5592 2.00000 10 -23.5526 2.00000 11 -23.4895 2.00000 12 -23.4827 2.00000 13 -23.0722 2.00000 14 -23.0647 2.00000 15 -23.0133 2.00000 16 -23.0110 2.00000 17 -19.9857 2.00000 18 -19.9654 2.00000 19 -19.8475 2.00000 20 -19.8450 2.00000 21 -19.8244 2.00000 22 -19.8015 2.00000 23 -19.7772 2.00000 24 -19.7760 2.00000 25 -19.6437 2.00000 26 -19.6408 2.00000 27 -19.6407 2.00000 28 -19.6350 2.00000 29 -19.6282 2.00000 30 -19.6230 2.00000 31 -19.5890 2.00000 32 -19.5715 2.00000 33 -19.5517 2.00000 34 -19.5401 2.00000 35 -19.5398 2.00000 36 -19.4821 2.00000 37 -19.3638 2.00000 38 -19.3551 2.00000 39 -19.3200 2.00000 40 -19.2996 2.00000 41 -19.2932 2.00000 42 -19.2902 2.00000 43 -19.2462 2.00000 44 -19.2424 2.00000 45 -19.2368 2.00000 46 -19.2160 2.00000 47 -19.1837 2.00000 48 -19.1645 2.00000 49 -19.1366 2.00000 50 -19.1355 2.00000 51 -18.9179 2.00000 52 -18.8775 2.00000 53 -18.8628 2.00000 54 -18.8510 2.00000 55 -18.8366 2.00000 56 -18.8152 2.00000 57 -18.7986 2.00000 58 -18.7985 2.00000 59 -18.7579 2.00000 60 -18.7441 2.00000 61 -18.7064 2.00000 62 -18.6890 2.00000 63 -13.4683 2.00000 64 -13.4664 2.00000 65 -12.9883 2.00000 66 -12.9873 2.00000 67 -12.9123 2.00000 68 -12.9109 2.00000 69 -12.7730 2.00000 70 -12.7685 2.00000 71 -11.5849 2.00000 72 -11.5842 2.00000 73 -11.5715 2.00000 74 -11.5681 2.00000 75 -11.5368 2.00000 76 -11.5365 2.00000 77 -11.1576 2.00000 78 -11.1482 2.00000 79 -11.1453 2.00000 80 -11.1341 2.00000 81 -11.1205 2.00000 82 -11.1168 2.00000 83 -11.1102 2.00000 84 -11.1045 2.00000 85 -11.0930 2.00000 86 -11.0862 2.00000 87 -11.0697 2.00000 88 -11.0649 2.00000 89 -11.0426 2.00000 90 -11.0422 2.00000 91 -11.0409 2.00000 92 -11.0373 2.00000 93 -11.0288 2.00000 94 -11.0271 2.00000 95 -9.5545 2.00000 96 -9.3653 2.00000 97 -9.3240 2.00000 98 -9.1483 2.00000 99 -8.9922 2.00000 100 -8.8198 2.00000 101 -8.8130 2.00000 102 -8.6470 2.00000 103 -8.0568 2.00000 104 -7.9962 2.00000 105 -7.8150 2.00000 106 -7.8057 2.00000 107 -7.7490 2.00000 108 -7.7182 2.00000 109 -7.6919 2.00000 110 -7.6526 2.00000 111 -7.5523 2.00000 112 -7.5328 2.00000 113 -7.5143 2.00000 114 -7.5101 2.00000 115 -7.4526 2.00000 116 -7.4448 2.00000 117 -7.3849 2.00000 118 -7.3823 2.00000 119 -7.3680 2.00000 120 -7.3234 2.00000 121 -7.2774 2.00000 122 -7.2181 2.00000 123 -7.1622 2.00000 124 -7.1212 2.00000 125 -7.0366 2.00000 126 -6.9386 2.00000 127 -6.9255 2.00000 128 -6.9206 2.00000 129 -6.8348 2.00000 130 -6.7604 2.00000 131 -6.6838 2.00000 132 -6.6728 2.00000 133 -6.6592 2.00000 134 -6.6115 2.00000 135 -6.5496 2.00000 136 -6.5130 2.00000 137 -6.4265 2.00000 138 -6.3129 2.00000 139 -6.2999 2.00000 140 -6.2592 2.00000 141 -6.2415 2.00000 142 -6.1864 2.00000 143 -6.1356 2.00000 144 -6.0812 2.00000 145 -5.9318 2.00000 146 -5.8734 2.00000 147 -5.7182 2.00000 148 -5.7022 2.00000 149 -5.4086 2.00000 150 -5.3133 2.00000 151 -5.2479 2.00000 152 -5.1915 2.00000 153 -5.0309 2.00000 154 -4.9837 2.00000 155 -4.8771 2.00000 156 -4.7566 2.00000 157 -4.7196 2.00000 158 -4.6823 2.00000 159 -4.6822 2.00000 160 -4.6605 2.00000 161 -4.6098 2.00000 162 -4.5617 2.00000 163 -4.5278 2.00000 164 -4.4441 2.00000 165 -4.3233 2.00000 166 -4.3050 2.00000 167 -4.2536 2.00000 168 -4.2094 2.00000 169 -3.8915 2.00000 170 -3.8524 2.00000 171 -3.8253 2.00000 172 -3.7530 2.00000 173 -3.6741 2.00000 174 -3.6677 2.00000 175 -3.5415 2.00000 176 -3.5240 2.00000 177 -3.4257 2.00000 178 -3.4024 2.00000 179 -3.3357 2.00000 180 -3.3040 2.00000 181 -3.3016 2.00000 182 -3.2990 2.00000 183 -3.2728 2.00000 184 -3.2333 2.00000 185 -3.2157 2.00000 186 -3.1803 2.00000 187 -3.1529 2.00000 188 -3.1371 2.00000 189 -3.1240 2.00000 190 -3.1230 2.00000 191 -3.0941 2.00000 192 -3.0778 2.00000 193 -3.0520 2.00000 194 -3.0220 2.00000 195 -2.9051 2.00000 196 -2.9036 2.00000 197 -2.8460 2.00000 198 -2.8056 2.00000 199 -2.7820 2.00000 200 -2.7758 2.00000 201 -2.7436 2.00000 202 -2.7421 2.00000 203 -2.6023 2.00000 204 -2.5892 2.00000 205 -2.5755 2.00000 206 -2.5575 2.00000 207 -2.4822 2.00000 208 -2.4770 2.00000 209 -2.3997 2.00000 210 -2.3197 2.00000 211 -2.3029 2.00000 212 -2.2865 2.00000 213 -2.2858 2.00000 214 -2.2596 2.00000 215 -2.2460 2.00000 216 -2.2043 2.00000 217 -2.1691 2.00000 218 -2.1296 2.00000 219 -2.0103 2.00000 220 -1.9582 2.00000 221 -1.8847 2.00000 222 -1.8724 2.00000 223 -1.8573 2.00000 224 -1.8393 2.00000 225 -1.7804 2.00000 226 -1.7786 2.00000 227 -1.7761 2.00000 228 -1.7628 2.00000 229 -1.5994 2.00000 230 -1.5817 2.00000 231 -1.5801 2.00000 232 -1.5771 2.00000 233 -1.5157 2.00000 234 -1.4989 2.00000 235 -1.4275 2.00000 236 -1.4226 2.00000 237 -1.3978 2.00000 238 -1.3427 2.00000 239 -1.3311 2.00000 240 -1.3106 2.00000 241 -1.2985 2.00000 242 -1.2958 2.00000 243 -1.2923 2.00000 244 -1.2713 2.00000 245 -1.2403 2.00000 246 -1.2278 2.00000 247 -1.1862 2.00000 248 -1.1720 2.00000 249 -1.1230 2.00000 250 -1.0885 2.00000 251 -1.0724 2.00000 252 -1.0542 2.00000 253 -1.0515 2.00000 254 -1.0159 2.00000 255 -0.9868 2.00000 256 -0.9857 2.00000 257 -0.9527 2.00000 258 -0.9485 2.00000 259 -0.9457 2.00000 260 -0.9253 2.00000 261 -0.9189 2.00000 262 -0.9113 2.00000 263 -0.9057 2.00000 264 -0.8864 2.00000 265 -0.8287 2.00000 266 -0.7923 2.00000 267 -0.7884 2.00000 268 -0.7307 2.00000 269 -0.7133 2.00000 270 -0.6921 2.00000 271 -0.6791 2.00000 272 -0.6521 2.00000 273 -0.6444 2.00000 274 -0.6253 2.00000 275 -0.5766 2.00000 276 -0.5493 2.00000 277 -0.5377 2.00000 278 -0.4542 2.00000 279 -0.3753 2.00000 280 -0.3409 2.00000 281 5.5040 0.00000 282 5.7064 0.00000 283 5.9125 0.00000 284 5.9204 0.00000 285 6.1180 0.00000 286 6.2094 0.00000 287 6.3672 0.00000 288 6.7688 0.00000 289 6.9695 0.00000 290 6.9769 0.00000 291 7.1538 0.00000 292 7.1589 0.00000 293 7.2201 0.00000 294 7.2481 0.00000 295 7.3532 0.00000 296 7.3804 0.00000 297 7.4479 0.00000 298 7.4590 0.00000 299 7.5666 0.00000 300 7.5791 0.00000 301 7.6582 0.00000 302 7.6592 0.00000 303 7.7197 0.00000 304 7.7715 0.00000 305 7.7866 0.00000 306 7.7871 0.00000 307 7.8704 0.00000 308 7.8978 0.00000 309 7.9075 0.00000 310 7.9574 0.00000 311 7.9850 0.00000 312 8.0192 0.00000 313 8.0497 0.00000 314 8.0536 0.00000 315 8.1347 0.00000 316 8.1439 0.00000 317 8.1627 0.00000 318 8.1988 0.00000 319 8.2018 0.00000 320 8.2547 0.00000 321 8.2687 0.00000 322 8.3061 0.00000 323 8.3368 0.00000 324 8.3788 0.00000 325 8.3993 0.00000 326 8.4242 0.00000 327 8.5039 0.00000 328 8.5192 0.00000 329 8.5499 0.00000 330 8.6775 0.00000 331 8.6799 0.00000 332 8.7020 0.00000 333 8.7190 0.00000 334 8.7453 0.00000 335 8.7644 0.00000 336 8.8154 0.00000 337 8.8259 0.00000 338 8.8311 0.00000 339 8.8851 0.00000 340 8.9417 0.00000 341 8.9720 0.00000 342 8.9864 0.00000 343 8.9927 0.00000 344 9.0208 0.00000 345 9.0598 0.00000 346 9.0882 0.00000 347 9.1454 0.00000 348 9.1879 0.00000 349 9.2018 0.00000 350 9.2160 0.00000 351 9.2469 0.00000 352 9.2731 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.720 0.134 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.134 -2.149 -0.000 -0.002 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.747 -0.000 -0.000 -16.501 -0.000 -0.000 -0.001 -0.002 -0.000 -16.749 0.001 -0.000 -16.502 0.001 -0.001 -0.001 -0.000 0.001 -16.749 -0.000 0.001 -16.503 -0.000 -0.000 -16.501 -0.000 -0.000 -16.251 -0.000 -0.000 -0.001 -0.001 -0.000 -16.502 0.001 -0.000 -16.252 0.001 -0.001 -0.001 -0.000 0.001 -16.503 -0.000 0.001 -16.252 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.025 0.000 0.020 0.025 0.000 0.000 0.000 -0.000 0.001 -0.006 0.220 0.000 0.092 0.027 0.000 -0.079 -0.013 0.000 0.000 0.002 -0.000 -0.001 0.000 0.000 3.350 0.000 0.000 -1.326 0.000 0.000 0.033 0.013 0.000 0.000 0.000 -0.019 0.092 0.000 3.298 0.004 0.000 -1.293 0.003 0.000 0.000 0.035 -0.016 -0.009 -0.025 0.027 0.000 0.004 3.248 0.000 0.003 -1.244 0.000 0.000 -0.022 -0.012 -0.004 0.000 0.000 -1.326 0.000 0.000 1.312 0.000 0.000 -0.026 -0.011 0.000 0.000 0.000 0.020 -0.079 0.000 -1.293 0.003 0.000 1.298 -0.010 0.000 0.000 -0.029 0.016 0.008 0.025 -0.013 0.000 0.003 -1.244 0.000 -0.010 1.250 0.000 0.000 0.018 0.011 0.005 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.013 0.000 0.000 -0.011 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.000 0.002 0.000 0.035 -0.022 0.000 -0.029 0.018 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.000 0.000 -0.016 -0.012 0.000 0.016 0.011 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.009 -0.004 0.000 0.008 0.005 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2989389 Edisp (eV): -12.61298 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.75836 1157.75836 1157.75836 Ewald -5237.34195 -8243.29582 -7436.12237 -0.00000 0.00000 428.70201 Hartree 5973.80145 3888.72225 4290.86883 -0.00001 0.00006 285.94497 E(xc) -2509.80902 -2514.07623 -2511.90979 0.00013 0.00002 1.21448 Local -9019.00347 -4122.07138 -5171.32505 0.00172 -0.00005 -686.34661 n-local -688.32866 -696.28300 -690.63873 -0.01476 0.00029 -1.18796 augment 157.18211 169.23091 157.80540 -0.00096 0.00025 -1.20205 Kinetic 10180.07531 10374.52869 10218.34420 0.06198 -0.00016 -26.85562 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.74807 -14.50269 -13.61057 -0.00000 0.00000 0.33536 ------------------------------------------------------------------------------------- Total 0.58605 0.01109 1.17027 0.00000 0.00000 0.60456 in kB 0.62956 0.01191 1.25716 0.00000 0.00000 0.64944 external pressure = 0.63 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1491.44 direct lattice vectors reciprocal lattice vectors 19.701040260 0.000000000 -0.108776773 0.050784337 -0.062390025 0.004635885 9.850520130 8.014101657 -0.054388387 0.000000000 0.124780049 0.000000000 -0.862750209 0.000000000 9.451095830 0.000584499 0.000000000 0.105861193 length of vectors 19.701340556 12.698879096 9.490392527 0.080579498 0.124780049 0.105862806 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.405E-05 0.552E+02 0.131E+03 0.882E-11 -.558E+02 0.595E+00 -.271E-19 0.549E+00 0.613E-02 -.580E-07 -.112E-02 0.132E+03 -.405E-05 -.552E+02 -.131E+03 0.259E-11 0.558E+02 -.595E+00 0.271E-19 -.549E+00 -.613E-02 0.580E-07 0.112E-02 -.131E+03 -.506E-05 0.506E+02 0.130E+03 0.242E-10 -.512E+02 0.102E+01 0.000E+00 0.581E+00 0.189E-02 0.759E-07 0.429E-02 0.131E+03 0.506E-05 -.506E+02 -.130E+03 -.102E-10 0.512E+02 -.102E+01 0.000E+00 -.581E+00 -.189E-02 -.759E-07 -.429E-02 -.322E+02 -.767E+02 -.654E+02 0.317E+02 0.761E+02 0.660E+02 0.431E+00 0.635E+00 -.530E+00 0.998E-03 -.205E-02 -.119E-02 0.322E+02 -.767E+02 0.654E+02 -.317E+02 0.761E+02 -.660E+02 -.431E+00 0.635E+00 0.530E+00 -.999E-03 -.205E-02 0.119E-02 0.322E+02 0.767E+02 0.654E+02 -.317E+02 -.761E+02 -.660E+02 -.431E+00 -.635E+00 0.530E+00 -.998E-03 0.205E-02 0.119E-02 -.322E+02 0.767E+02 -.654E+02 0.317E+02 -.761E+02 0.660E+02 0.431E+00 -.635E+00 -.530E+00 0.999E-03 0.205E-02 -.119E-02 -.766E-12 0.123E-13 -.201E-11 0.290E-11 -.787E-11 -.272E-11 -.694E-27 0.000E+00 0.000E+00 -.873E-12 0.759E-12 0.617E-13 0.836E-13 0.855E-13 0.240E-13 0.325E-11 -.773E-11 -.211E-11 -.606E-27 0.000E+00 0.000E+00 -.359E-12 -.644E-15 -.513E-12 -.627E-13 -.567E-13 -.251E-13 0.412E-12 -.780E-12 -.267E-13 -.404E-26 0.000E+00 -.162E-26 0.972E-12 0.358E-12 0.792E-12 -.386E-12 -.395E-12 0.188E-11 0.317E-12 0.384E-12 0.499E-12 0.263E-26 0.000E+00 -.162E-26 0.513E-12 -.798E-12 0.731E-12 -.238E+01 0.351E+01 0.724E+01 0.230E+01 -.345E+01 -.794E+01 0.806E-01 -.530E-01 0.682E+00 0.172E-03 -.231E-03 0.129E-02 0.238E+01 0.351E+01 -.724E+01 -.230E+01 -.345E+01 0.794E+01 -.806E-01 -.530E-01 -.682E+00 -.172E-03 -.231E-03 -.129E-02 0.238E+01 -.351E+01 -.724E+01 -.230E+01 0.345E+01 0.794E+01 -.806E-01 0.530E-01 -.682E+00 -.172E-03 0.231E-03 -.129E-02 -.238E+01 -.351E+01 0.724E+01 0.230E+01 0.345E+01 -.794E+01 0.806E-01 0.530E-01 0.682E+00 0.172E-03 0.231E-03 0.129E-02 -.614E+02 -.347E+01 -.162E+01 0.606E+02 0.183E+01 0.285E+01 0.895E+00 0.166E+01 -.126E+01 -.101E-02 -.373E-02 0.911E-03 0.614E+02 -.347E+01 0.162E+01 -.606E+02 0.183E+01 -.285E+01 -.895E+00 0.166E+01 0.126E+01 0.101E-02 -.373E-02 -.910E-03 0.614E+02 0.347E+01 0.162E+01 -.606E+02 -.183E+01 -.285E+01 -.895E+00 -.166E+01 0.126E+01 0.101E-02 0.373E-02 -.911E-03 -.614E+02 0.347E+01 -.162E+01 0.606E+02 -.183E+01 0.285E+01 0.895E+00 -.166E+01 -.126E+01 -.101E-02 0.373E-02 0.910E-03 0.400E+02 0.548E+01 0.794E+01 -.421E+02 -.512E+01 -.733E+01 0.207E+01 -.355E+00 -.620E+00 -.407E-02 0.970E-03 -.351E-02 -.400E+02 0.548E+01 -.794E+01 0.421E+02 -.512E+01 0.733E+01 -.207E+01 -.355E+00 0.620E+00 0.407E-02 0.970E-03 0.351E-02 -.400E+02 -.548E+01 -.794E+01 0.421E+02 0.512E+01 0.733E+01 -.207E+01 0.355E+00 0.620E+00 0.407E-02 -.970E-03 0.351E-02 0.400E+02 -.548E+01 0.794E+01 -.421E+02 0.512E+01 -.733E+01 0.207E+01 0.355E+00 -.620E+00 -.407E-02 -.970E-03 -.351E-02 0.277E+02 -.292E-05 -.574E+02 -.282E+02 0.435E-11 0.577E+02 0.491E+00 0.542E-19 -.281E+00 -.219E-02 0.183E-06 0.913E-02 -.277E+02 0.292E-05 0.574E+02 0.282E+02 -.237E-11 -.577E+02 -.491E+00 -.542E-19 0.281E+00 0.219E-02 -.183E-06 -.913E-02 0.249E+02 -.527E-05 0.820E+02 -.252E+02 0.685E-11 -.826E+02 0.275E+00 0.000E+00 0.648E+00 -.453E-02 0.237E-06 0.503E-02 -.249E+02 0.527E-05 -.820E+02 0.252E+02 -.523E-11 0.826E+02 -.275E+00 0.000E+00 -.648E+00 0.453E-02 -.237E-06 -.503E-02 0.221E+02 -.823E+02 0.322E+02 -.223E+02 0.826E+02 -.326E+02 0.209E+00 -.179E+00 0.354E+00 0.274E-03 0.105E-02 -.269E-02 -.221E+02 -.823E+02 -.322E+02 0.223E+02 0.826E+02 0.326E+02 -.209E+00 -.179E+00 -.354E+00 -.274E-03 0.105E-02 0.269E-02 -.221E+02 0.823E+02 -.322E+02 0.223E+02 -.826E+02 0.326E+02 -.209E+00 0.179E+00 -.354E+00 -.274E-03 -.105E-02 0.269E-02 0.221E+02 0.823E+02 0.322E+02 -.223E+02 -.826E+02 -.326E+02 0.209E+00 0.179E+00 0.354E+00 0.274E-03 -.105E-02 -.269E-02 0.329E+02 -.208E+03 0.989E+02 -.429E+02 0.243E+03 -.119E+03 0.101E+02 -.350E+02 0.198E+02 0.306E-02 0.180E-02 -.103E-02 -.329E+02 -.208E+03 -.989E+02 0.429E+02 0.243E+03 0.119E+03 -.101E+02 -.350E+02 -.198E+02 -.306E-02 0.180E-02 0.103E-02 -.329E+02 0.208E+03 -.989E+02 0.429E+02 -.243E+03 0.119E+03 -.101E+02 0.350E+02 -.198E+02 -.306E-02 -.180E-02 0.103E-02 0.329E+02 0.208E+03 0.989E+02 -.429E+02 -.243E+03 -.119E+03 0.101E+02 0.350E+02 0.198E+02 0.306E-02 -.180E-02 -.103E-02 -.201E+01 0.221E+03 0.123E+03 -.714E+01 -.256E+03 -.146E+03 0.917E+01 0.350E+02 0.223E+02 -.205E-02 -.540E-02 0.224E-02 0.201E+01 0.221E+03 -.123E+03 0.714E+01 -.256E+03 0.146E+03 -.917E+01 0.350E+02 -.223E+02 0.205E-02 -.540E-02 -.224E-02 0.201E+01 -.221E+03 -.123E+03 0.714E+01 0.256E+03 0.146E+03 -.917E+01 -.350E+02 -.223E+02 0.205E-02 0.540E-02 -.224E-02 -.201E+01 -.221E+03 0.123E+03 -.714E+01 0.256E+03 -.146E+03 0.917E+01 -.350E+02 0.223E+02 -.205E-02 0.540E-02 0.224E-02 0.311E+02 -.170E+01 -.246E+03 -.455E+02 0.105E+01 0.288E+03 0.145E+02 0.670E+00 -.420E+02 0.566E-05 0.873E-03 -.538E-03 -.311E+02 -.170E+01 0.246E+03 0.455E+02 0.105E+01 -.288E+03 -.145E+02 0.670E+00 0.420E+02 -.562E-05 0.873E-03 0.538E-03 -.311E+02 0.170E+01 0.246E+03 0.455E+02 -.105E+01 -.288E+03 -.145E+02 -.670E+00 0.420E+02 -.566E-05 -.873E-03 0.538E-03 0.311E+02 0.170E+01 -.246E+03 -.455E+02 -.105E+01 0.288E+03 0.145E+02 -.670E+00 -.420E+02 0.562E-05 -.873E-03 -.538E-03 -.165E+02 -.202E+03 0.108E+03 0.836E+01 0.236E+03 -.126E+03 0.821E+01 -.339E+02 0.178E+02 0.247E-02 -.392E-02 0.307E-02 0.165E+02 -.202E+03 -.108E+03 -.836E+01 0.236E+03 0.126E+03 -.821E+01 -.339E+02 -.178E+02 -.247E-02 -.392E-02 -.307E-02 0.165E+02 0.202E+03 -.108E+03 -.836E+01 -.236E+03 0.126E+03 -.821E+01 0.339E+02 -.178E+02 -.247E-02 0.392E-02 -.307E-02 -.165E+02 0.202E+03 0.108E+03 0.836E+01 -.236E+03 -.126E+03 0.821E+01 0.339E+02 0.178E+02 0.247E-02 0.392E-02 0.307E-02 0.243E+02 0.199E+03 0.109E+03 -.352E+02 -.233E+03 -.127E+03 0.110E+02 0.341E+02 0.182E+02 0.542E-02 0.185E-02 0.359E-02 -.243E+02 0.199E+03 -.109E+03 0.352E+02 -.233E+03 0.127E+03 -.110E+02 0.341E+02 -.182E+02 -.542E-02 0.185E-02 -.359E-02 -.243E+02 -.199E+03 -.109E+03 0.352E+02 0.233E+03 0.127E+03 -.110E+02 -.341E+02 -.182E+02 -.542E-02 -.185E-02 -.359E-02 0.243E+02 -.199E+03 0.109E+03 -.352E+02 0.233E+03 -.127E+03 0.110E+02 -.341E+02 0.182E+02 0.542E-02 -.185E-02 0.359E-02 0.379E+02 0.365E+00 -.214E+03 -.497E+02 0.134E+01 0.252E+03 0.118E+02 -.168E+01 -.380E+02 0.276E-02 0.104E-02 0.726E-02 -.379E+02 0.365E+00 0.214E+03 0.497E+02 0.134E+01 -.252E+03 -.118E+02 -.168E+01 0.380E+02 -.276E-02 0.104E-02 -.726E-02 -.379E+02 -.365E+00 0.214E+03 0.497E+02 -.134E+01 -.252E+03 -.118E+02 0.168E+01 0.380E+02 -.276E-02 -.104E-02 -.726E-02 0.379E+02 -.365E+00 -.214E+03 -.497E+02 -.134E+01 0.252E+03 0.118E+02 0.168E+01 -.380E+02 0.276E-02 -.104E-02 0.726E-02 -.250E+03 -.482E+02 -.893E+01 0.291E+03 0.545E+02 0.123E+02 -.408E+02 -.621E+01 -.342E+01 0.121E-02 -.185E-03 -.609E-03 0.250E+03 -.482E+02 0.893E+01 -.291E+03 0.545E+02 -.123E+02 0.408E+02 -.621E+01 0.342E+01 -.121E-02 -.185E-03 0.609E-03 0.250E+03 0.482E+02 0.893E+01 -.291E+03 -.545E+02 -.123E+02 0.408E+02 0.621E+01 0.342E+01 -.121E-02 0.185E-03 0.609E-03 -.250E+03 0.482E+02 -.893E+01 0.291E+03 -.545E+02 0.123E+02 -.408E+02 0.621E+01 -.342E+01 0.121E-02 0.185E-03 -.609E-03 -.265E+03 0.183E+02 0.146E+01 0.312E+03 -.190E+02 -.775E+00 -.467E+02 0.657E+00 -.710E+00 -.291E-02 -.114E-02 0.117E-02 0.265E+03 0.183E+02 -.146E+01 -.312E+03 -.190E+02 0.775E+00 0.467E+02 0.657E+00 0.710E+00 0.291E-02 -.114E-02 -.117E-02 0.265E+03 -.183E+02 -.146E+01 -.312E+03 0.190E+02 0.775E+00 0.467E+02 -.657E+00 0.710E+00 0.291E-02 0.114E-02 -.117E-02 -.265E+03 -.183E+02 0.146E+01 0.312E+03 0.190E+02 -.775E+00 -.467E+02 -.657E+00 -.710E+00 -.291E-02 0.114E-02 0.117E-02 0.219E+01 0.991E-05 -.115E+03 -.154E+02 -.596E-12 0.808E+02 0.133E+02 -.271E-19 0.338E+02 -.645E-02 -.658E-06 0.910E-02 -.219E+01 -.991E-05 0.115E+03 0.154E+02 -.643E-11 -.808E+02 -.133E+02 0.271E-19 -.338E+02 0.645E-02 0.658E-06 -.910E-02 0.313E+01 0.440E-05 -.116E+03 -.879E+01 -.391E-11 0.835E+02 0.565E+01 -.271E-19 0.326E+02 0.166E-02 -.132E-06 0.309E-03 -.313E+01 -.440E-05 0.116E+03 0.879E+01 -.540E-11 -.835E+02 -.565E+01 0.271E-19 -.326E+02 -.166E-02 0.132E-06 -.309E-03 0.227E+02 0.562E+02 0.160E+01 -.267E+02 -.242E+02 -.125E+02 0.400E+01 -.320E+02 0.110E+02 -.172E-03 -.631E-03 -.141E-02 -.227E+02 0.562E+02 -.160E+01 0.267E+02 -.242E+02 0.125E+02 -.400E+01 -.320E+02 -.110E+02 0.172E-03 -.631E-03 0.141E-02 -.227E+02 -.562E+02 -.160E+01 0.267E+02 0.242E+02 0.125E+02 -.400E+01 0.320E+02 -.110E+02 0.172E-03 0.631E-03 0.141E-02 0.227E+02 -.562E+02 0.160E+01 -.267E+02 0.242E+02 -.125E+02 0.400E+01 0.320E+02 0.110E+02 -.172E-03 0.631E-03 -.141E-02 0.170E+02 -.103E+03 0.159E+03 -.513E+02 0.960E+02 -.179E+03 0.343E+02 0.705E+01 0.197E+02 0.343E-03 -.113E-02 0.284E-02 -.170E+02 -.103E+03 -.159E+03 0.513E+02 0.960E+02 0.179E+03 -.343E+02 0.705E+01 -.197E+02 -.343E-03 -.113E-02 -.284E-02 -.170E+02 0.103E+03 -.159E+03 0.513E+02 -.960E+02 0.179E+03 -.343E+02 -.705E+01 -.197E+02 -.343E-03 0.113E-02 -.284E-02 0.170E+02 0.103E+03 0.159E+03 -.513E+02 -.960E+02 -.179E+03 0.343E+02 -.705E+01 0.197E+02 0.343E-03 0.113E-02 0.284E-02 0.244E+02 0.142E+03 0.384E+02 -.604E+02 -.134E+03 -.280E+02 0.360E+02 -.736E+01 -.104E+02 0.593E-02 0.777E-02 -.174E-01 -.244E+02 0.142E+03 -.384E+02 0.604E+02 -.134E+03 0.280E+02 -.360E+02 -.736E+01 0.104E+02 -.593E-02 0.777E-02 0.174E-01 -.244E+02 -.142E+03 -.384E+02 0.604E+02 0.134E+03 0.280E+02 -.360E+02 0.736E+01 0.104E+02 -.593E-02 -.777E-02 0.174E-01 0.244E+02 -.142E+03 0.384E+02 -.604E+02 0.134E+03 -.280E+02 0.360E+02 0.736E+01 -.104E+02 0.593E-02 -.777E-02 -.174E-01 -.173E+02 0.364E+02 -.281E+02 0.381E+02 -.143E+02 0.404E+02 -.208E+02 -.222E+02 -.123E+02 -.178E-03 -.120E-02 0.175E-02 0.173E+02 0.364E+02 0.281E+02 -.381E+02 -.143E+02 -.404E+02 0.208E+02 -.222E+02 0.123E+02 0.179E-03 -.120E-02 -.175E-02 0.173E+02 -.364E+02 0.281E+02 -.381E+02 0.143E+02 -.404E+02 0.208E+02 0.222E+02 0.123E+02 0.178E-03 0.120E-02 -.175E-02 -.173E+02 -.364E+02 -.281E+02 0.381E+02 0.143E+02 0.404E+02 -.208E+02 0.222E+02 -.123E+02 -.179E-03 0.120E-02 0.175E-02 0.284E+02 0.141E-04 -.535E+02 -.568E+02 -.272E-11 0.309E+02 0.283E+02 0.000E+00 0.226E+02 0.971E-02 -.142E-06 -.899E-02 -.284E+02 -.141E-04 0.535E+02 0.568E+02 0.338E-11 -.309E+02 -.283E+02 0.000E+00 -.226E+02 -.971E-02 0.142E-06 0.899E-02 -.705E+02 0.473E-05 -.388E+02 0.784E+02 0.447E-12 0.406E+02 -.788E+01 0.000E+00 -.171E+01 0.414E-03 -.126E-06 0.124E-02 0.705E+02 -.473E-05 0.388E+02 -.784E+02 -.615E-12 -.406E+02 0.788E+01 0.000E+00 0.171E+01 -.414E-03 0.126E-06 -.124E-02 0.354E+02 0.105E-05 -.888E+02 -.398E+02 0.899E-14 0.961E+02 0.433E+01 0.000E+00 -.729E+01 0.192E-03 -.892E-07 0.112E-02 -.354E+02 -.105E-05 0.888E+02 0.398E+02 -.495E-12 -.961E+02 -.433E+01 0.000E+00 0.729E+01 -.192E-03 0.892E-07 -.112E-02 -.538E+02 0.628E-05 -.383E+02 0.607E+02 -.347E-12 0.408E+02 -.689E+01 0.000E+00 -.254E+01 0.297E-03 -.311E-07 0.237E-05 0.538E+02 -.628E-05 0.383E+02 -.607E+02 -.123E-12 -.408E+02 0.689E+01 0.000E+00 0.254E+01 -.297E-03 0.311E-07 -.237E-05 0.458E+02 0.321E-06 -.920E+02 -.507E+02 -.463E-12 0.988E+02 0.496E+01 0.000E+00 -.682E+01 0.972E-04 -.316E-08 0.110E-03 -.458E+02 -.321E-06 0.920E+02 0.507E+02 -.370E-12 -.988E+02 -.496E+01 0.000E+00 0.682E+01 -.972E-04 0.316E-08 -.110E-03 -.365E+02 0.274E+02 -.481E+02 0.409E+02 -.293E+02 0.532E+02 -.442E+01 0.189E+01 -.508E+01 -.292E-03 -.823E-04 -.196E-03 0.365E+02 0.274E+02 0.481E+02 -.409E+02 -.293E+02 -.532E+02 0.442E+01 0.189E+01 0.508E+01 0.292E-03 -.823E-04 0.196E-03 0.365E+02 -.274E+02 0.481E+02 -.409E+02 0.293E+02 -.532E+02 0.442E+01 -.189E+01 0.508E+01 0.292E-03 0.823E-04 0.196E-03 -.365E+02 -.274E+02 -.481E+02 0.409E+02 0.293E+02 0.532E+02 -.442E+01 -.189E+01 -.508E+01 -.292E-03 0.823E-04 -.196E-03 0.421E+02 0.662E+02 0.176E+02 -.465E+02 -.724E+02 -.191E+02 0.441E+01 0.614E+01 0.157E+01 -.451E-03 -.546E-03 -.339E-03 -.421E+02 0.662E+02 -.176E+02 0.465E+02 -.724E+02 0.191E+02 -.441E+01 0.614E+01 -.157E+01 0.451E-03 -.546E-03 0.339E-03 -.421E+02 -.662E+02 -.176E+02 0.465E+02 0.724E+02 0.191E+02 -.441E+01 -.614E+01 -.157E+01 0.451E-03 0.546E-03 0.339E-03 0.421E+02 -.662E+02 0.176E+02 -.465E+02 0.724E+02 -.191E+02 0.441E+01 -.614E+01 0.157E+01 -.451E-03 0.546E-03 -.339E-03 -.629E+02 -.188E+02 0.447E+02 0.699E+02 0.186E+02 -.480E+02 -.701E+01 0.226E+00 0.330E+01 0.665E-03 0.161E-03 -.110E-03 0.629E+02 -.188E+02 -.447E+02 -.699E+02 0.186E+02 0.480E+02 0.701E+01 0.226E+00 -.330E+01 -.665E-03 0.161E-03 0.110E-03 0.629E+02 0.188E+02 -.447E+02 -.699E+02 -.186E+02 0.480E+02 0.701E+01 -.226E+00 -.330E+01 -.665E-03 -.161E-03 0.110E-03 -.629E+02 0.188E+02 0.447E+02 0.699E+02 -.186E+02 -.480E+02 -.701E+01 -.226E+00 0.330E+01 0.665E-03 -.161E-03 -.110E-03 -.167E+02 -.448E+02 -.235E+02 0.178E+02 0.484E+02 0.304E+02 -.102E+01 -.353E+01 -.692E+01 0.119E-03 -.679E-04 0.158E-03 0.167E+02 -.448E+02 0.235E+02 -.178E+02 0.484E+02 -.304E+02 0.102E+01 -.353E+01 0.692E+01 -.119E-03 -.679E-04 -.158E-03 0.167E+02 0.448E+02 0.235E+02 -.178E+02 -.484E+02 -.304E+02 0.102E+01 0.353E+01 0.692E+01 -.119E-03 0.679E-04 -.158E-03 -.167E+02 0.448E+02 -.235E+02 0.178E+02 -.484E+02 0.304E+02 -.102E+01 0.353E+01 -.692E+01 0.119E-03 0.679E-04 0.158E-03 -.371E+02 0.157E+02 0.601E+02 0.407E+02 -.133E+02 -.671E+02 -.356E+01 -.239E+01 0.696E+01 0.652E-04 -.385E-03 -.715E-03 0.371E+02 0.157E+02 -.601E+02 -.407E+02 -.133E+02 0.671E+02 0.356E+01 -.239E+01 -.696E+01 -.652E-04 -.385E-03 0.715E-03 0.371E+02 -.157E+02 -.601E+02 -.407E+02 0.133E+02 0.671E+02 0.356E+01 0.239E+01 -.696E+01 -.652E-04 0.385E-03 0.715E-03 -.371E+02 -.157E+02 0.601E+02 0.407E+02 0.133E+02 -.671E+02 -.356E+01 0.239E+01 0.696E+01 0.652E-04 0.385E-03 -.715E-03 -.452E+02 0.642E+02 -.170E+02 0.500E+02 -.698E+02 0.206E+02 -.476E+01 0.551E+01 -.372E+01 0.111E-02 -.995E-03 -.946E-03 0.452E+02 0.642E+02 0.170E+02 -.500E+02 -.698E+02 -.206E+02 0.476E+01 0.551E+01 0.372E+01 -.111E-02 -.995E-03 0.946E-03 0.452E+02 -.642E+02 0.170E+02 -.500E+02 0.698E+02 -.206E+02 0.476E+01 -.551E+01 0.372E+01 -.111E-02 0.995E-03 0.946E-03 -.452E+02 -.642E+02 -.170E+02 0.500E+02 0.698E+02 0.206E+02 -.476E+01 -.551E+01 -.372E+01 0.111E-02 0.995E-03 -.946E-03 -.117E+01 0.806E+02 -.505E+01 0.173E+01 -.883E+02 0.471E+01 -.603E+00 0.766E+01 0.323E+00 -.151E-03 -.226E-03 0.396E-03 0.117E+01 0.806E+02 0.505E+01 -.173E+01 -.883E+02 -.471E+01 0.603E+00 0.766E+01 -.323E+00 0.151E-03 -.226E-03 -.396E-03 0.117E+01 -.806E+02 0.505E+01 -.173E+01 0.883E+02 -.471E+01 0.603E+00 -.766E+01 -.323E+00 0.151E-03 0.226E-03 -.396E-03 -.117E+01 -.806E+02 -.505E+01 0.173E+01 0.883E+02 0.471E+01 -.603E+00 -.766E+01 0.323E+00 -.151E-03 0.226E-03 0.396E-03 0.435E+02 -.103E+02 0.221E+02 -.501E+02 0.120E+02 -.261E+02 0.651E+01 -.170E+01 0.396E+01 0.157E-03 -.388E-03 0.358E-03 -.435E+02 -.103E+02 -.221E+02 0.501E+02 0.120E+02 0.261E+02 -.651E+01 -.170E+01 -.396E+01 -.157E-03 -.388E-03 -.358E-03 -.435E+02 0.103E+02 -.221E+02 0.501E+02 -.120E+02 0.261E+02 -.651E+01 0.170E+01 -.396E+01 -.157E-03 0.388E-03 -.358E-03 0.435E+02 0.103E+02 0.221E+02 -.501E+02 -.120E+02 -.261E+02 0.651E+01 0.170E+01 0.396E+01 0.157E-03 0.388E-03 0.358E-03 -.589E+02 0.607E-06 0.179E+02 0.658E+02 -.466E-12 -.205E+02 -.690E+01 0.000E+00 0.265E+01 -.204E-04 -.144E-07 -.185E-03 0.589E+02 -.607E-06 -.179E+02 -.658E+02 0.677E-12 0.205E+02 0.690E+01 0.000E+00 -.265E+01 0.204E-04 0.144E-07 0.185E-03 0.122E+02 0.121E-05 -.803E+02 -.126E+02 -.226E-12 0.885E+02 0.344E+00 0.424E-21 -.813E+01 0.463E-03 -.489E-07 0.402E-03 -.122E+02 -.121E-05 0.803E+02 0.126E+02 0.100E-11 -.885E+02 -.344E+00 -.424E-21 0.813E+01 -.463E-03 0.489E-07 -.402E-03 ----------------------------------------------------------------------------------------------- -.135E-09 -.265E-10 -.318E-09 0.856E-12 0.116E-12 -.242E-12 0.195E-13 0.329E-13 0.711E-14 -.585E-11 -.259E-10 0.780E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34118 0.00000 3.85188 0.023962 0.000000 0.001598 5.49711 0.00000 5.49044 -0.023962 0.000000 -0.001598 2.97963 0.00000 8.90924 -0.023596 0.000000 0.023775 15.85866 0.00000 0.43308 0.023596 0.000000 -0.023775 22.82368 4.93426 7.82759 -0.006375 -0.001189 0.001750 15.71565 4.93426 1.40595 0.006375 -0.001189 -0.001750 5.86513 3.07984 1.46034 0.006375 0.001189 -0.001750 12.97316 3.07984 7.88198 -0.006375 0.001189 0.001750 9.41915 0.00000 4.67116 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.49388 4.00705 4.69835 0.000000 0.000000 0.000000 14.34441 4.00705 4.64397 0.000000 0.000000 0.000000 19.51439 4.00352 2.18038 0.000607 -0.028188 0.003726 19.02494 4.00352 7.05316 -0.000607 -0.028188 -0.003726 9.17442 4.01058 7.10755 -0.000607 0.028188 -0.003726 9.66387 4.01058 2.23477 0.000607 0.028188 0.003726 21.14818 5.30020 4.78112 -0.002256 -0.000680 -0.011071 17.39115 5.30020 4.45242 0.002256 -0.000680 0.011071 7.54063 2.71390 4.50681 0.002256 0.000680 0.011071 11.29766 2.71390 4.83551 -0.002256 0.000680 -0.011071 16.90214 2.72838 9.22000 -0.005140 -0.005388 -0.011565 21.63719 2.72838 0.01355 0.005140 -0.005388 0.011565 11.78667 5.28572 0.06793 0.005140 0.005388 0.011565 7.05162 5.28572 9.27439 -0.005140 0.005388 -0.011565 3.76943 0.00000 2.69370 0.006637 0.000000 -0.010024 15.06886 0.00000 6.64862 -0.006637 0.000000 0.010024 2.19968 0.00000 5.92282 -0.039127 0.000000 -0.015229 16.63861 0.00000 3.41950 0.039127 0.000000 0.015229 23.19106 6.24332 1.12382 -0.007753 -0.008790 -0.013327 15.34827 6.24332 8.10972 0.007753 -0.008790 0.013327 5.49775 1.77078 8.16411 0.007753 0.008790 0.013327 13.34054 1.77078 1.17821 -0.007753 0.008790 -0.013327 20.29690 3.83889 8.59967 -0.005193 0.053663 -0.029184 18.24243 3.83889 0.63388 0.005193 0.053663 0.029184 8.39191 4.17521 0.68826 0.005193 -0.053663 0.029184 10.44638 4.17521 8.65405 -0.005193 -0.053663 -0.029184 20.71816 4.16824 3.92004 -0.009587 0.002052 -0.004482 17.82117 4.16824 5.31350 0.009587 0.002052 0.004482 7.97065 3.84586 5.36789 0.009587 -0.002052 0.004482 10.86764 3.84586 3.97443 -0.009587 -0.002052 -0.004482 20.57680 5.14834 6.13023 -0.002392 0.034859 -0.004120 17.96253 5.14834 3.10331 0.002392 0.034859 0.004120 8.11201 2.86576 3.15770 0.002392 -0.034859 0.004120 10.72628 2.86576 6.18462 -0.002392 -0.034859 -0.004120 20.70746 6.59612 4.15828 0.027345 -0.040715 0.024838 17.83187 6.59612 5.07526 -0.027345 -0.040715 -0.024838 7.98135 1.41798 5.12965 -0.027345 0.040715 -0.024838 10.85694 1.41798 4.21267 0.027345 0.040715 0.024838 20.26865 1.43036 8.92602 -0.012322 -0.033461 0.001993 18.27068 1.43036 0.30752 0.012322 -0.033461 -0.001993 8.42016 6.58374 0.36191 0.012322 0.033461 -0.001993 10.41813 6.58374 8.98041 -0.012322 0.033461 0.001993 21.11386 2.95313 1.39877 -0.009740 0.015439 0.091234 17.42547 2.95313 7.83478 0.009740 0.015439 -0.091234 7.57495 5.06097 7.88917 0.009740 -0.015439 -0.091234 11.26334 5.06097 1.45315 -0.009740 -0.015439 0.091234 22.63447 5.36095 4.86837 -0.023039 0.018843 -0.011201 15.90486 5.36095 4.36517 0.023039 0.018843 0.011201 6.05434 2.65315 4.41956 0.023039 -0.018843 0.011201 12.78395 2.65315 4.92276 -0.023039 -0.018843 -0.011201 3.40860 2.70177 0.13800 0.010217 -0.017875 0.002464 15.42969 2.70177 9.20432 -0.010217 -0.017875 -0.002464 25.28021 5.31233 9.14993 -0.010217 0.017875 -0.002464 13.25912 5.31233 0.08361 0.010217 0.017875 0.002464 0.62122 0.00000 1.99553 -0.026558 0.000000 -0.036381 18.21707 0.00000 7.34679 0.026558 0.000000 0.036381 9.96616 0.00000 6.63007 -0.016030 0.000000 -0.016976 8.87213 0.00000 2.71225 0.016030 0.000000 0.016976 3.62757 2.74712 6.09672 0.012336 -0.001457 0.015545 15.21072 2.74712 3.24560 -0.012336 -0.001457 -0.015545 25.06124 5.26698 3.19121 -0.012336 0.001457 -0.015545 13.47809 5.26698 6.04233 0.012336 0.001457 0.015545 20.22278 5.84023 1.53815 -0.006594 -0.044207 0.012647 18.31655 5.84023 7.69539 0.006594 -0.044207 -0.012647 8.46603 2.17387 7.74978 0.006594 0.044207 -0.012647 10.37226 2.17387 1.59254 -0.006594 0.044207 0.012647 19.77618 2.35197 6.02782 0.006768 0.039202 0.012108 18.76315 2.35197 3.20572 -0.006768 0.039202 -0.012108 8.91263 5.66213 3.26011 -0.006768 -0.039202 -0.012108 9.92566 5.66213 6.08221 0.006768 -0.039202 0.012108 3.58242 3.01127 3.17878 0.001233 -0.016237 -0.000790 15.25587 3.01127 6.16354 -0.001233 -0.016237 0.000790 25.10639 5.00283 6.10915 -0.001233 0.016237 0.000790 13.43294 5.00283 3.12439 0.001233 0.016237 -0.000790 12.30231 0.00000 7.78177 -0.007620 0.000000 0.014971 6.53598 0.00000 1.56055 0.007620 0.000000 -0.014971 1.57643 0.00000 2.22245 0.033666 0.000000 0.027655 17.26186 0.00000 7.11987 -0.033666 0.000000 -0.027655 0.13776 0.00000 2.83729 -0.036562 0.000000 -0.008963 18.70053 0.00000 6.50503 0.036562 0.000000 0.008963 10.89799 0.00000 6.99050 0.022867 0.000000 -0.015594 7.94030 0.00000 2.35182 -0.022867 0.000000 0.015594 9.39927 0.00000 7.41960 -0.015936 0.000000 -0.003897 9.43902 0.00000 1.92272 0.015936 0.000000 0.003897 4.25847 2.45240 6.82487 -0.024457 -0.002252 0.000980 14.57982 2.45240 2.51745 0.024457 -0.002252 -0.000980 24.43034 5.56170 2.46306 0.024457 0.002252 -0.000980 14.10899 5.56170 6.77048 -0.024457 0.002252 0.000980 3.07479 1.94910 5.90349 -0.004372 -0.004718 -0.012177 15.76350 1.94910 3.43882 0.004372 -0.004718 0.012177 25.61402 6.06500 3.38444 0.004372 0.004718 0.012177 12.92531 6.06500 5.84911 -0.004372 0.004718 -0.012177 21.12919 5.81482 1.13936 -0.011371 -0.006383 -0.022461 17.41014 5.81482 8.09418 0.011371 -0.006383 0.022461 7.55962 2.19928 8.14857 0.011371 0.006383 0.022461 11.27867 2.19928 1.19375 -0.011371 0.006383 -0.022461 20.37368 6.28224 2.40954 0.001932 0.004760 -0.022021 18.16565 6.28224 6.82400 -0.001932 0.004760 0.022021 8.31513 1.73186 6.87839 -0.001932 -0.004760 0.022021 10.52316 1.73186 2.46393 0.001932 -0.004760 -0.022021 20.22479 2.62894 5.19961 0.014801 -0.016970 -0.009516 18.31454 2.62894 4.03393 -0.014801 -0.016970 0.009516 8.46402 5.38516 4.08832 -0.014801 0.016970 0.009516 10.37427 5.38516 5.25400 0.014801 0.016970 -0.009516 20.36473 1.69761 6.45971 0.002823 -0.017564 -0.021465 18.17460 1.69761 2.77383 -0.002823 -0.017564 0.021465 8.32408 6.31649 2.82822 -0.002823 0.017564 0.021465 10.51421 6.31649 6.51410 0.002823 0.017564 -0.021465 3.65211 2.02499 3.13123 -0.010978 -0.009027 -0.003487 15.18618 2.02499 6.21109 0.010978 -0.009027 0.003487 25.03670 5.98911 6.15670 0.010978 0.009027 0.003487 13.50263 5.98911 3.07684 -0.010978 0.009027 -0.003487 22.45532 3.21409 2.56511 -0.009123 -0.011283 0.002227 16.08401 3.21409 6.66843 0.009123 -0.011283 -0.002227 6.23349 4.80001 6.72282 0.009123 0.011283 -0.002227 12.60480 4.80001 2.61950 -0.009123 0.011283 0.002227 13.24215 0.00000 7.45477 0.003457 0.000000 0.043379 5.59614 0.00000 1.88755 -0.003457 0.000000 -0.043379 12.29209 0.00000 8.76259 -0.001447 0.000000 0.026301 6.54620 0.00000 0.57973 0.001447 0.000000 -0.026301 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2826759435 eV energy without entropy= -689.2826759435 energy(sigma->0) = -689.28267594 d Force = 0.3102100E-02[ 0.245E-02, 0.375E-02] d Energy = 0.3597927E-02-0.496E-03 d Force =-0.4137896E+01[-0.414E+01,-0.414E+01] d Ewald =-0.4795577E+01 0.658E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003598 1 .order -0.003589 -0.004300 -0.002877 (g-gl).g = 0.142E-01 g.g = 0.147E-01 gl.gl = 0.204E-01 g(Force) = 0.133E-01 g(Stress)= 0.134E-02 ortho = 0.819E-03 gamma = 0.69659 trial = 0.28219 opt step = 0.85277 (harmonic = 0.85277) maximal distance =0.03059011 next E = -689.285576 (d E = -0.00650) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1727480E-02 (-0.6272432E+00) number of electron 559.9999994 magnetization augmentation part 35.1329676 magnetization free energy = -0.676667962865E+03 energy without entropy= -0.676667962865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1197140E-01 (-0.1384084E-01) number of electron 559.9999995 magnetization augmentation part 35.1246921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9508 0.9508 free energy = -0.676679934261E+03 energy without entropy= -0.676679934261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6404580E-03 (-0.2790876E-03) number of electron 559.9999995 magnetization augmentation part 35.1222343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4549 1.0334 1.8764 free energy = -0.676679293803E+03 energy without entropy= -0.676679293803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1082895E-03 (-0.1996096E-03) number of electron 559.9999994 magnetization augmentation part 35.1231331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 2.2218 0.9328 0.9328 free energy = -0.676679185514E+03 energy without entropy= -0.676679185514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1501828E-04 (-0.3196604E-04) number of electron 559.9999994 magnetization augmentation part 35.1231802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 2.4080 1.0813 1.0813 0.8181 free energy = -0.676679200532E+03 energy without entropy= -0.676679200532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.9268770E-06 (-0.8210156E-05) number of electron 559.9999994 magnetization augmentation part 35.1231802 magnetization free energy = -0.676679199605E+03 energy without entropy= -0.676679199605E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3465 2 -35.3465 3 -34.8594 4 -34.8594 5 -34.8119 6 -34.8119 7 -34.8119 8 -34.8119 9 -38.9866 10 -38.8132 11 -38.8758 12 -38.8758 13 -38.8483 14 -38.8483 15 -38.8483 16 -38.8483 17 -95.1070 18 -95.1070 19 -95.1070 20 -95.1070 21 -94.6200 22 -94.6200 23 -94.6200 24 -94.6200 25 -93.7917 26 -93.7917 27 -93.4086 28 -93.4086 29 -93.1392 30 -93.1392 31 -93.1392 32 -93.1392 33 -74.2104 34 -74.2104 35 -74.2104 36 -74.2104 37 -74.6631 38 -74.6631 39 -74.6631 40 -74.6631 41 -74.5598 42 -74.5597 43 -74.5598 44 -74.5597 45 -74.7964 46 -74.7964 47 -74.7964 48 -74.7964 49 -74.2574 50 -74.2574 51 -74.2574 52 -74.2574 53 -74.3157 54 -74.3157 55 -74.3157 56 -74.3157 57 -74.6755 58 -74.6755 59 -74.6755 60 -74.6755 61 -73.9864 62 -73.9864 63 -73.9864 64 -73.9864 65 -74.9663 66 -74.9663 67 -74.7583 68 -74.7583 69 -75.0289 70 -75.0289 71 -75.0289 72 -75.0289 73 -74.6527 74 -74.6527 75 -74.6527 76 -74.6527 77 -75.1833 78 -75.1833 79 -75.1833 80 -75.1833 81 -74.9444 82 -74.9444 83 -74.9444 84 -74.9444 85 -75.0431 86 -75.0431 87 -38.4883 88 -38.4883 89 -38.9229 90 -38.9229 91 -37.9109 92 -37.9109 93 -38.8158 94 -38.8158 95 -38.1211 96 -38.1210 97 -38.1211 98 -38.1210 99 -38.5481 100 -38.5482 101 -38.5481 102 -38.5482 103 -38.0065 104 -38.0065 105 -38.0065 106 -38.0065 107 -38.3025 108 -38.3026 109 -38.3025 110 -38.3026 111 -38.7783 112 -38.7783 113 -38.7783 114 -38.7783 115 -38.7502 116 -38.7502 117 -38.7502 118 -38.7502 119 -38.4520 120 -38.4520 121 -38.4520 122 -38.4520 123 -38.1937 124 -38.1937 125 -38.1937 126 -38.1937 127 -38.4867 128 -38.4867 129 -38.7250 130 -38.7250 E-fermi : -0.0472 XC(G=0): -8.6479 alpha+bet : -7.8973 Fermi energy: -0.0472129403 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0696 2.00000 2 -28.0696 2.00000 3 -27.6059 2.00000 4 -27.6057 2.00000 5 -27.5518 2.00000 6 -27.5517 2.00000 7 -27.5449 2.00000 8 -27.5449 2.00000 9 -23.5551 2.00000 10 -23.5452 2.00000 11 -23.4816 2.00000 12 -23.4781 2.00000 13 -23.0701 2.00000 14 -23.0649 2.00000 15 -23.0144 2.00000 16 -23.0097 2.00000 17 -19.9850 2.00000 18 -19.9681 2.00000 19 -19.8508 2.00000 20 -19.8457 2.00000 21 -19.8227 2.00000 22 -19.8068 2.00000 23 -19.7826 2.00000 24 -19.7777 2.00000 25 -19.6492 2.00000 26 -19.6469 2.00000 27 -19.6377 2.00000 28 -19.6373 2.00000 29 -19.6353 2.00000 30 -19.6124 2.00000 31 -19.5762 2.00000 32 -19.5689 2.00000 33 -19.5526 2.00000 34 -19.5463 2.00000 35 -19.5275 2.00000 36 -19.4887 2.00000 37 -19.3648 2.00000 38 -19.3463 2.00000 39 -19.3104 2.00000 40 -19.3049 2.00000 41 -19.2919 2.00000 42 -19.2864 2.00000 43 -19.2454 2.00000 44 -19.2442 2.00000 45 -19.2307 2.00000 46 -19.2066 2.00000 47 -19.1824 2.00000 48 -19.1769 2.00000 49 -19.1258 2.00000 50 -19.1156 2.00000 51 -18.9128 2.00000 52 -18.8710 2.00000 53 -18.8599 2.00000 54 -18.8412 2.00000 55 -18.8171 2.00000 56 -18.8061 2.00000 57 -18.7877 2.00000 58 -18.7847 2.00000 59 -18.7752 2.00000 60 -18.7642 2.00000 61 -18.7272 2.00000 62 -18.7078 2.00000 63 -13.4676 2.00000 64 -13.4663 2.00000 65 -13.0166 2.00000 66 -13.0157 2.00000 67 -12.9152 2.00000 68 -12.9128 2.00000 69 -12.7745 2.00000 70 -12.7720 2.00000 71 -11.5868 2.00000 72 -11.5866 2.00000 73 -11.5730 2.00000 74 -11.5706 2.00000 75 -11.5380 2.00000 76 -11.5379 2.00000 77 -11.1617 2.00000 78 -11.1521 2.00000 79 -11.1480 2.00000 80 -11.1384 2.00000 81 -11.1259 2.00000 82 -11.1208 2.00000 83 -11.1147 2.00000 84 -11.1068 2.00000 85 -11.0957 2.00000 86 -11.0909 2.00000 87 -11.0731 2.00000 88 -11.0686 2.00000 89 -11.0465 2.00000 90 -11.0439 2.00000 91 -11.0433 2.00000 92 -11.0407 2.00000 93 -11.0321 2.00000 94 -11.0305 2.00000 95 -9.5828 2.00000 96 -9.3981 2.00000 97 -9.3505 2.00000 98 -9.1759 2.00000 99 -8.9845 2.00000 100 -8.7483 2.00000 101 -8.7441 2.00000 102 -8.6188 2.00000 103 -8.0928 2.00000 104 -8.0015 2.00000 105 -7.7821 2.00000 106 -7.7667 2.00000 107 -7.7443 2.00000 108 -7.7299 2.00000 109 -7.6752 2.00000 110 -7.6359 2.00000 111 -7.5319 2.00000 112 -7.5283 2.00000 113 -7.5167 2.00000 114 -7.4882 2.00000 115 -7.4766 2.00000 116 -7.4329 2.00000 117 -7.4091 2.00000 118 -7.4001 2.00000 119 -7.3931 2.00000 120 -7.2901 2.00000 121 -7.2671 2.00000 122 -7.2307 2.00000 123 -7.1460 2.00000 124 -7.1143 2.00000 125 -7.0579 2.00000 126 -7.0024 2.00000 127 -6.9739 2.00000 128 -6.8346 2.00000 129 -6.8324 2.00000 130 -6.7314 2.00000 131 -6.6819 2.00000 132 -6.6811 2.00000 133 -6.6647 2.00000 134 -6.6120 2.00000 135 -6.5680 2.00000 136 -6.5558 2.00000 137 -6.4133 2.00000 138 -6.3586 2.00000 139 -6.2721 2.00000 140 -6.2610 2.00000 141 -6.2365 2.00000 142 -6.1257 2.00000 143 -6.1129 2.00000 144 -6.1049 2.00000 145 -5.9063 2.00000 146 -5.8962 2.00000 147 -5.7262 2.00000 148 -5.6830 2.00000 149 -5.4270 2.00000 150 -5.3872 2.00000 151 -5.2225 2.00000 152 -5.1953 2.00000 153 -5.0132 2.00000 154 -4.9312 2.00000 155 -4.9259 2.00000 156 -4.7890 2.00000 157 -4.7685 2.00000 158 -4.7536 2.00000 159 -4.6606 2.00000 160 -4.6279 2.00000 161 -4.5926 2.00000 162 -4.5500 2.00000 163 -4.5065 2.00000 164 -4.4787 2.00000 165 -4.3510 2.00000 166 -4.3399 2.00000 167 -4.1612 2.00000 168 -4.1432 2.00000 169 -3.8973 2.00000 170 -3.7928 2.00000 171 -3.7863 2.00000 172 -3.7705 2.00000 173 -3.7033 2.00000 174 -3.6691 2.00000 175 -3.6001 2.00000 176 -3.5455 2.00000 177 -3.4931 2.00000 178 -3.4643 2.00000 179 -3.4535 2.00000 180 -3.3908 2.00000 181 -3.3258 2.00000 182 -3.2733 2.00000 183 -3.2556 2.00000 184 -3.2468 2.00000 185 -3.2275 2.00000 186 -3.2231 2.00000 187 -3.1769 2.00000 188 -3.1731 2.00000 189 -3.1071 2.00000 190 -3.1008 2.00000 191 -3.0971 2.00000 192 -3.0111 2.00000 193 -2.9635 2.00000 194 -2.9595 2.00000 195 -2.8984 2.00000 196 -2.8578 2.00000 197 -2.8364 2.00000 198 -2.8245 2.00000 199 -2.7873 2.00000 200 -2.7473 2.00000 201 -2.7397 2.00000 202 -2.7221 2.00000 203 -2.5641 2.00000 204 -2.5297 2.00000 205 -2.5287 2.00000 206 -2.4899 2.00000 207 -2.4891 2.00000 208 -2.4819 2.00000 209 -2.3819 2.00000 210 -2.3534 2.00000 211 -2.3300 2.00000 212 -2.3139 2.00000 213 -2.2808 2.00000 214 -2.2766 2.00000 215 -2.2412 2.00000 216 -2.2261 2.00000 217 -2.1611 2.00000 218 -2.1293 2.00000 219 -2.0224 2.00000 220 -1.9699 2.00000 221 -1.9533 2.00000 222 -1.9395 2.00000 223 -1.8613 2.00000 224 -1.8090 2.00000 225 -1.7917 2.00000 226 -1.7897 2.00000 227 -1.7535 2.00000 228 -1.6936 2.00000 229 -1.6310 2.00000 230 -1.6288 2.00000 231 -1.5875 2.00000 232 -1.5637 2.00000 233 -1.5439 2.00000 234 -1.5380 2.00000 235 -1.4228 2.00000 236 -1.4025 2.00000 237 -1.3868 2.00000 238 -1.3279 2.00000 239 -1.3154 2.00000 240 -1.3133 2.00000 241 -1.2957 2.00000 242 -1.2879 2.00000 243 -1.2685 2.00000 244 -1.2653 2.00000 245 -1.2505 2.00000 246 -1.2010 2.00000 247 -1.1919 2.00000 248 -1.1733 2.00000 249 -1.1406 2.00000 250 -1.1364 2.00000 251 -1.1052 2.00000 252 -1.0658 2.00000 253 -1.0496 2.00000 254 -1.0377 2.00000 255 -1.0267 2.00000 256 -0.9798 2.00000 257 -0.9736 2.00000 258 -0.9341 2.00000 259 -0.9091 2.00000 260 -0.9011 2.00000 261 -0.8960 2.00000 262 -0.8871 2.00000 263 -0.8687 2.00000 264 -0.8560 2.00000 265 -0.8381 2.00000 266 -0.8347 2.00000 267 -0.7903 2.00000 268 -0.7462 2.00000 269 -0.6989 2.00000 270 -0.6811 2.00000 271 -0.6587 2.00000 272 -0.6438 2.00000 273 -0.6245 2.00000 274 -0.6174 2.00000 275 -0.5723 2.00000 276 -0.5546 2.00000 277 -0.4918 2.00000 278 -0.4827 2.00000 279 -0.3809 2.00000 280 -0.3487 2.00000 281 4.6570 0.00000 282 5.7940 0.00000 283 5.9491 0.00000 284 6.3515 0.00000 285 6.3887 0.00000 286 6.5638 0.00000 287 6.5683 0.00000 288 6.6892 0.00000 289 6.8489 0.00000 290 6.9079 0.00000 291 7.1363 0.00000 292 7.1459 0.00000 293 7.1697 0.00000 294 7.2392 0.00000 295 7.2971 0.00000 296 7.3420 0.00000 297 7.3523 0.00000 298 7.3749 0.00000 299 7.6745 0.00000 300 7.7088 0.00000 301 7.7311 0.00000 302 7.7362 0.00000 303 7.7373 0.00000 304 7.7633 0.00000 305 7.7885 0.00000 306 7.8445 0.00000 307 7.8818 0.00000 308 7.8871 0.00000 309 7.9251 0.00000 310 7.9330 0.00000 311 7.9758 0.00000 312 7.9806 0.00000 313 8.0033 0.00000 314 8.0377 0.00000 315 8.0877 0.00000 316 8.1136 0.00000 317 8.1292 0.00000 318 8.1557 0.00000 319 8.1839 0.00000 320 8.2036 0.00000 321 8.2554 0.00000 322 8.2764 0.00000 323 8.3162 0.00000 324 8.4073 0.00000 325 8.4223 0.00000 326 8.4389 0.00000 327 8.4402 0.00000 328 8.4444 0.00000 329 8.5403 0.00000 330 8.5492 0.00000 331 8.6313 0.00000 332 8.6392 0.00000 333 8.6741 0.00000 334 8.6895 0.00000 335 8.7227 0.00000 336 8.7771 0.00000 337 8.8269 0.00000 338 8.8409 0.00000 339 8.9187 0.00000 340 8.9302 0.00000 341 8.9408 0.00000 342 8.9425 0.00000 343 8.9949 0.00000 344 9.0225 0.00000 345 9.0495 0.00000 346 9.1107 0.00000 347 9.1343 0.00000 348 9.1388 0.00000 349 9.1725 0.00000 350 9.2090 0.00000 351 9.2110 0.00000 352 9.2819 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0696 2.00000 2 -28.0696 2.00000 3 -27.6058 2.00000 4 -27.6058 2.00000 5 -27.5518 2.00000 6 -27.5518 2.00000 7 -27.5449 2.00000 8 -27.5449 2.00000 9 -23.5543 2.00000 10 -23.5460 2.00000 11 -23.4824 2.00000 12 -23.4773 2.00000 13 -23.0706 2.00000 14 -23.0643 2.00000 15 -23.0137 2.00000 16 -23.0103 2.00000 17 -19.9831 2.00000 18 -19.9704 2.00000 19 -19.8496 2.00000 20 -19.8393 2.00000 21 -19.8319 2.00000 22 -19.8041 2.00000 23 -19.7809 2.00000 24 -19.7806 2.00000 25 -19.6482 2.00000 26 -19.6440 2.00000 27 -19.6413 2.00000 28 -19.6367 2.00000 29 -19.6347 2.00000 30 -19.6122 2.00000 31 -19.5824 2.00000 32 -19.5700 2.00000 33 -19.5492 2.00000 34 -19.5426 2.00000 35 -19.5300 2.00000 36 -19.4880 2.00000 37 -19.3635 2.00000 38 -19.3475 2.00000 39 -19.3130 2.00000 40 -19.3000 2.00000 41 -19.2905 2.00000 42 -19.2902 2.00000 43 -19.2460 2.00000 44 -19.2376 2.00000 45 -19.2357 2.00000 46 -19.2088 2.00000 47 -19.1860 2.00000 48 -19.1709 2.00000 49 -19.1225 2.00000 50 -19.1197 2.00000 51 -18.9127 2.00000 52 -18.8715 2.00000 53 -18.8598 2.00000 54 -18.8417 2.00000 55 -18.8173 2.00000 56 -18.8052 2.00000 57 -18.7865 2.00000 58 -18.7839 2.00000 59 -18.7766 2.00000 60 -18.7642 2.00000 61 -18.7275 2.00000 62 -18.7079 2.00000 63 -13.4671 2.00000 64 -13.4668 2.00000 65 -13.0170 2.00000 66 -13.0151 2.00000 67 -12.9144 2.00000 68 -12.9138 2.00000 69 -12.7734 2.00000 70 -12.7728 2.00000 71 -11.5871 2.00000 72 -11.5866 2.00000 73 -11.5722 2.00000 74 -11.5713 2.00000 75 -11.5380 2.00000 76 -11.5379 2.00000 77 -11.1585 2.00000 78 -11.1584 2.00000 79 -11.1434 2.00000 80 -11.1429 2.00000 81 -11.1180 2.00000 82 -11.1175 2.00000 83 -11.1168 2.00000 84 -11.1158 2.00000 85 -11.0919 2.00000 86 -11.0916 2.00000 87 -11.0710 2.00000 88 -11.0709 2.00000 89 -11.0459 2.00000 90 -11.0455 2.00000 91 -11.0422 2.00000 92 -11.0420 2.00000 93 -11.0311 2.00000 94 -11.0311 2.00000 95 -9.5766 2.00000 96 -9.4082 2.00000 97 -9.3445 2.00000 98 -9.1907 2.00000 99 -8.9456 2.00000 100 -8.7940 2.00000 101 -8.7333 2.00000 102 -8.6123 2.00000 103 -8.0688 2.00000 104 -8.0296 2.00000 105 -7.7920 2.00000 106 -7.7743 2.00000 107 -7.7263 2.00000 108 -7.7075 2.00000 109 -7.6860 2.00000 110 -7.5974 2.00000 111 -7.5894 2.00000 112 -7.5419 2.00000 113 -7.5005 2.00000 114 -7.4978 2.00000 115 -7.4656 2.00000 116 -7.4140 2.00000 117 -7.3947 2.00000 118 -7.3907 2.00000 119 -7.3847 2.00000 120 -7.3334 2.00000 121 -7.2536 2.00000 122 -7.2027 2.00000 123 -7.1633 2.00000 124 -7.1324 2.00000 125 -7.0428 2.00000 126 -7.0027 2.00000 127 -6.9685 2.00000 128 -6.9512 2.00000 129 -6.7793 2.00000 130 -6.7234 2.00000 131 -6.6706 2.00000 132 -6.6691 2.00000 133 -6.6498 2.00000 134 -6.6010 2.00000 135 -6.5663 2.00000 136 -6.5530 2.00000 137 -6.4365 2.00000 138 -6.3534 2.00000 139 -6.2789 2.00000 140 -6.2512 2.00000 141 -6.2478 2.00000 142 -6.1290 2.00000 143 -6.1081 2.00000 144 -6.1059 2.00000 145 -5.9149 2.00000 146 -5.8881 2.00000 147 -5.7174 2.00000 148 -5.6904 2.00000 149 -5.4142 2.00000 150 -5.3957 2.00000 151 -5.2459 2.00000 152 -5.1932 2.00000 153 -4.9892 2.00000 154 -4.9691 2.00000 155 -4.8491 2.00000 156 -4.8132 2.00000 157 -4.7390 2.00000 158 -4.7156 2.00000 159 -4.6977 2.00000 160 -4.6556 2.00000 161 -4.6177 2.00000 162 -4.5470 2.00000 163 -4.4852 2.00000 164 -4.4827 2.00000 165 -4.3618 2.00000 166 -4.3498 2.00000 167 -4.1685 2.00000 168 -4.1386 2.00000 169 -3.9105 2.00000 170 -3.7980 2.00000 171 -3.7839 2.00000 172 -3.7555 2.00000 173 -3.6953 2.00000 174 -3.6780 2.00000 175 -3.6061 2.00000 176 -3.5696 2.00000 177 -3.4751 2.00000 178 -3.4741 2.00000 179 -3.4505 2.00000 180 -3.4075 2.00000 181 -3.3211 2.00000 182 -3.2743 2.00000 183 -3.2545 2.00000 184 -3.2414 2.00000 185 -3.2007 2.00000 186 -3.1923 2.00000 187 -3.1727 2.00000 188 -3.1545 2.00000 189 -3.1463 2.00000 190 -3.1030 2.00000 191 -3.0814 2.00000 192 -3.0143 2.00000 193 -2.9750 2.00000 194 -2.9502 2.00000 195 -2.9378 2.00000 196 -2.8641 2.00000 197 -2.8467 2.00000 198 -2.7954 2.00000 199 -2.7629 2.00000 200 -2.7529 2.00000 201 -2.7504 2.00000 202 -2.7039 2.00000 203 -2.5380 2.00000 204 -2.5316 2.00000 205 -2.5182 2.00000 206 -2.5123 2.00000 207 -2.4904 2.00000 208 -2.4890 2.00000 209 -2.3943 2.00000 210 -2.3495 2.00000 211 -2.3214 2.00000 212 -2.3184 2.00000 213 -2.2734 2.00000 214 -2.2718 2.00000 215 -2.2446 2.00000 216 -2.2316 2.00000 217 -2.1528 2.00000 218 -2.1361 2.00000 219 -2.0111 2.00000 220 -2.0025 2.00000 221 -1.9700 2.00000 222 -1.9421 2.00000 223 -1.8311 2.00000 224 -1.8096 2.00000 225 -1.8089 2.00000 226 -1.7663 2.00000 227 -1.7581 2.00000 228 -1.7023 2.00000 229 -1.6361 2.00000 230 -1.6328 2.00000 231 -1.5731 2.00000 232 -1.5655 2.00000 233 -1.5533 2.00000 234 -1.5058 2.00000 235 -1.4518 2.00000 236 -1.3852 2.00000 237 -1.3804 2.00000 238 -1.3479 2.00000 239 -1.3229 2.00000 240 -1.2982 2.00000 241 -1.2963 2.00000 242 -1.2842 2.00000 243 -1.2769 2.00000 244 -1.2466 2.00000 245 -1.2447 2.00000 246 -1.2368 2.00000 247 -1.1788 2.00000 248 -1.1550 2.00000 249 -1.1511 2.00000 250 -1.1198 2.00000 251 -1.0904 2.00000 252 -1.0843 2.00000 253 -1.0773 2.00000 254 -1.0428 2.00000 255 -1.0302 2.00000 256 -0.9748 2.00000 257 -0.9631 2.00000 258 -0.9404 2.00000 259 -0.9367 2.00000 260 -0.9121 2.00000 261 -0.9085 2.00000 262 -0.8781 2.00000 263 -0.8526 2.00000 264 -0.8420 2.00000 265 -0.8185 2.00000 266 -0.8167 2.00000 267 -0.7964 2.00000 268 -0.7392 2.00000 269 -0.6920 2.00000 270 -0.6794 2.00000 271 -0.6669 2.00000 272 -0.6460 2.00000 273 -0.6364 2.00000 274 -0.6238 2.00000 275 -0.5728 2.00000 276 -0.5627 2.00000 277 -0.5322 2.00000 278 -0.4148 2.00000 279 -0.3922 2.00000 280 -0.3705 2.00000 281 5.0303 0.00000 282 5.1507 0.00000 283 6.1115 0.00000 284 6.1424 0.00000 285 6.4774 0.00000 286 6.5620 0.00000 287 6.5724 0.00000 288 6.7763 0.00000 289 6.9473 0.00000 290 7.1001 0.00000 291 7.1261 0.00000 292 7.1276 0.00000 293 7.2435 0.00000 294 7.2540 0.00000 295 7.3169 0.00000 296 7.3959 0.00000 297 7.4107 0.00000 298 7.5248 0.00000 299 7.5425 0.00000 300 7.5744 0.00000 301 7.6238 0.00000 302 7.6902 0.00000 303 7.7364 0.00000 304 7.7453 0.00000 305 7.7986 0.00000 306 7.8013 0.00000 307 7.8556 0.00000 308 7.8866 0.00000 309 7.9018 0.00000 310 7.9156 0.00000 311 7.9635 0.00000 312 7.9656 0.00000 313 8.0301 0.00000 314 8.0426 0.00000 315 8.0687 0.00000 316 8.0859 0.00000 317 8.1591 0.00000 318 8.1945 0.00000 319 8.2121 0.00000 320 8.2531 0.00000 321 8.2597 0.00000 322 8.2752 0.00000 323 8.3325 0.00000 324 8.3666 0.00000 325 8.3853 0.00000 326 8.4076 0.00000 327 8.4238 0.00000 328 8.4391 0.00000 329 8.5112 0.00000 330 8.5413 0.00000 331 8.5834 0.00000 332 8.5877 0.00000 333 8.6512 0.00000 334 8.7452 0.00000 335 8.7467 0.00000 336 8.8339 0.00000 337 8.8340 0.00000 338 8.8500 0.00000 339 8.8751 0.00000 340 8.9374 0.00000 341 8.9501 0.00000 342 8.9578 0.00000 343 8.9837 0.00000 344 8.9952 0.00000 345 9.0415 0.00000 346 9.0713 0.00000 347 9.1435 0.00000 348 9.1611 0.00000 349 9.2041 0.00000 350 9.2192 0.00000 351 9.2388 0.00000 352 9.2708 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0696 2.00000 2 -28.0696 2.00000 3 -27.6059 2.00000 4 -27.6057 2.00000 5 -27.5518 2.00000 6 -27.5517 2.00000 7 -27.5449 2.00000 8 -27.5449 2.00000 9 -23.5535 2.00000 10 -23.5468 2.00000 11 -23.4832 2.00000 12 -23.4765 2.00000 13 -23.0712 2.00000 14 -23.0638 2.00000 15 -23.0132 2.00000 16 -23.0109 2.00000 17 -19.9863 2.00000 18 -19.9669 2.00000 19 -19.8489 2.00000 20 -19.8435 2.00000 21 -19.8232 2.00000 22 -19.8085 2.00000 23 -19.7822 2.00000 24 -19.7803 2.00000 25 -19.6495 2.00000 26 -19.6437 2.00000 27 -19.6424 2.00000 28 -19.6358 2.00000 29 -19.6325 2.00000 30 -19.6157 2.00000 31 -19.5834 2.00000 32 -19.5716 2.00000 33 -19.5435 2.00000 34 -19.5415 2.00000 35 -19.5340 2.00000 36 -19.4870 2.00000 37 -19.3602 2.00000 38 -19.3493 2.00000 39 -19.3173 2.00000 40 -19.2935 2.00000 41 -19.2930 2.00000 42 -19.2914 2.00000 43 -19.2436 2.00000 44 -19.2419 2.00000 45 -19.2300 2.00000 46 -19.2148 2.00000 47 -19.1885 2.00000 48 -19.1647 2.00000 49 -19.1244 2.00000 50 -19.1197 2.00000 51 -18.9124 2.00000 52 -18.8722 2.00000 53 -18.8594 2.00000 54 -18.8427 2.00000 55 -18.8174 2.00000 56 -18.8042 2.00000 57 -18.7857 2.00000 58 -18.7834 2.00000 59 -18.7779 2.00000 60 -18.7641 2.00000 61 -18.7278 2.00000 62 -18.7079 2.00000 63 -13.4679 2.00000 64 -13.4660 2.00000 65 -13.0175 2.00000 66 -13.0146 2.00000 67 -12.9147 2.00000 68 -12.9133 2.00000 69 -12.7748 2.00000 70 -12.7713 2.00000 71 -11.5877 2.00000 72 -11.5863 2.00000 73 -11.5720 2.00000 74 -11.5715 2.00000 75 -11.5381 2.00000 76 -11.5378 2.00000 77 -11.1614 2.00000 78 -11.1524 2.00000 79 -11.1483 2.00000 80 -11.1377 2.00000 81 -11.1252 2.00000 82 -11.1218 2.00000 83 -11.1142 2.00000 84 -11.1081 2.00000 85 -11.0965 2.00000 86 -11.0905 2.00000 87 -11.0732 2.00000 88 -11.0684 2.00000 89 -11.0471 2.00000 90 -11.0442 2.00000 91 -11.0434 2.00000 92 -11.0402 2.00000 93 -11.0320 2.00000 94 -11.0306 2.00000 95 -9.5785 2.00000 96 -9.3979 2.00000 97 -9.3464 2.00000 98 -9.1860 2.00000 99 -8.9537 2.00000 100 -8.7872 2.00000 101 -8.7856 2.00000 102 -8.5636 2.00000 103 -8.0827 2.00000 104 -8.0012 2.00000 105 -7.8020 2.00000 106 -7.7966 2.00000 107 -7.7109 2.00000 108 -7.7073 2.00000 109 -7.6939 2.00000 110 -7.6449 2.00000 111 -7.5636 2.00000 112 -7.5022 2.00000 113 -7.4991 2.00000 114 -7.4787 2.00000 115 -7.4483 2.00000 116 -7.4440 2.00000 117 -7.4153 2.00000 118 -7.3781 2.00000 119 -7.3657 2.00000 120 -7.3432 2.00000 121 -7.2538 2.00000 122 -7.2299 2.00000 123 -7.1852 2.00000 124 -7.1262 2.00000 125 -7.0577 2.00000 126 -6.9968 2.00000 127 -6.9341 2.00000 128 -6.9049 2.00000 129 -6.8614 2.00000 130 -6.7348 2.00000 131 -6.6648 2.00000 132 -6.6514 2.00000 133 -6.6470 2.00000 134 -6.5821 2.00000 135 -6.5727 2.00000 136 -6.5451 2.00000 137 -6.4167 2.00000 138 -6.3843 2.00000 139 -6.2763 2.00000 140 -6.2520 2.00000 141 -6.2430 2.00000 142 -6.1265 2.00000 143 -6.1183 2.00000 144 -6.0988 2.00000 145 -5.9254 2.00000 146 -5.8788 2.00000 147 -5.7083 2.00000 148 -5.6955 2.00000 149 -5.4472 2.00000 150 -5.3511 2.00000 151 -5.2667 2.00000 152 -5.1916 2.00000 153 -5.0190 2.00000 154 -4.9399 2.00000 155 -4.8605 2.00000 156 -4.7818 2.00000 157 -4.7095 2.00000 158 -4.6944 2.00000 159 -4.6917 2.00000 160 -4.6748 2.00000 161 -4.6531 2.00000 162 -4.5579 2.00000 163 -4.5422 2.00000 164 -4.4235 2.00000 165 -4.3686 2.00000 166 -4.3580 2.00000 167 -4.1730 2.00000 168 -4.1335 2.00000 169 -3.9265 2.00000 170 -3.7781 2.00000 171 -3.7759 2.00000 172 -3.7697 2.00000 173 -3.7112 2.00000 174 -3.6841 2.00000 175 -3.5772 2.00000 176 -3.5583 2.00000 177 -3.4893 2.00000 178 -3.4773 2.00000 179 -3.4323 2.00000 180 -3.4171 2.00000 181 -3.3327 2.00000 182 -3.2872 2.00000 183 -3.2526 2.00000 184 -3.2387 2.00000 185 -3.2097 2.00000 186 -3.1819 2.00000 187 -3.1789 2.00000 188 -3.1608 2.00000 189 -3.1146 2.00000 190 -3.1101 2.00000 191 -3.0678 2.00000 192 -3.0590 2.00000 193 -2.9789 2.00000 194 -2.9383 2.00000 195 -2.8995 2.00000 196 -2.8538 2.00000 197 -2.8284 2.00000 198 -2.7883 2.00000 199 -2.7812 2.00000 200 -2.7811 2.00000 201 -2.7261 2.00000 202 -2.7039 2.00000 203 -2.5680 2.00000 204 -2.5353 2.00000 205 -2.5178 2.00000 206 -2.5001 2.00000 207 -2.4908 2.00000 208 -2.4654 2.00000 209 -2.4068 2.00000 210 -2.3500 2.00000 211 -2.3475 2.00000 212 -2.2830 2.00000 213 -2.2777 2.00000 214 -2.2611 2.00000 215 -2.2461 2.00000 216 -2.2395 2.00000 217 -2.1542 2.00000 218 -2.1452 2.00000 219 -2.0234 2.00000 220 -1.9798 2.00000 221 -1.9351 2.00000 222 -1.9310 2.00000 223 -1.8633 2.00000 224 -1.8311 2.00000 225 -1.8229 2.00000 226 -1.7893 2.00000 227 -1.7434 2.00000 228 -1.7029 2.00000 229 -1.6369 2.00000 230 -1.6161 2.00000 231 -1.5762 2.00000 232 -1.5627 2.00000 233 -1.5606 2.00000 234 -1.4951 2.00000 235 -1.4326 2.00000 236 -1.4217 2.00000 237 -1.3722 2.00000 238 -1.3495 2.00000 239 -1.3228 2.00000 240 -1.3110 2.00000 241 -1.3080 2.00000 242 -1.2853 2.00000 243 -1.2844 2.00000 244 -1.2561 2.00000 245 -1.2511 2.00000 246 -1.2102 2.00000 247 -1.2002 2.00000 248 -1.1575 2.00000 249 -1.1291 2.00000 250 -1.1200 2.00000 251 -1.1073 2.00000 252 -1.0563 2.00000 253 -1.0494 2.00000 254 -1.0393 2.00000 255 -0.9949 2.00000 256 -0.9852 2.00000 257 -0.9756 2.00000 258 -0.9606 2.00000 259 -0.9548 2.00000 260 -0.9346 2.00000 261 -0.8994 2.00000 262 -0.8592 2.00000 263 -0.8509 2.00000 264 -0.8487 2.00000 265 -0.8286 2.00000 266 -0.7967 2.00000 267 -0.7895 2.00000 268 -0.7385 2.00000 269 -0.6968 2.00000 270 -0.6878 2.00000 271 -0.6727 2.00000 272 -0.6449 2.00000 273 -0.6339 2.00000 274 -0.6196 2.00000 275 -0.5784 2.00000 276 -0.5594 2.00000 277 -0.5251 2.00000 278 -0.4548 2.00000 279 -0.3875 2.00000 280 -0.3430 2.00000 281 5.2344 0.00000 282 5.3654 0.00000 283 5.4118 0.00000 284 6.0056 0.00000 285 6.4989 0.00000 286 6.6367 0.00000 287 6.8441 0.00000 288 6.8539 0.00000 289 7.0128 0.00000 290 7.1381 0.00000 291 7.1401 0.00000 292 7.1712 0.00000 293 7.1775 0.00000 294 7.3433 0.00000 295 7.3582 0.00000 296 7.3852 0.00000 297 7.4143 0.00000 298 7.4570 0.00000 299 7.5632 0.00000 300 7.5688 0.00000 301 7.5838 0.00000 302 7.6880 0.00000 303 7.7263 0.00000 304 7.7293 0.00000 305 7.7954 0.00000 306 7.7962 0.00000 307 7.8389 0.00000 308 7.8427 0.00000 309 7.9001 0.00000 310 7.9057 0.00000 311 7.9384 0.00000 312 7.9960 0.00000 313 8.0214 0.00000 314 8.0244 0.00000 315 8.1034 0.00000 316 8.1110 0.00000 317 8.1675 0.00000 318 8.1719 0.00000 319 8.1852 0.00000 320 8.2177 0.00000 321 8.2276 0.00000 322 8.2571 0.00000 323 8.3842 0.00000 324 8.4071 0.00000 325 8.4201 0.00000 326 8.4325 0.00000 327 8.4446 0.00000 328 8.4948 0.00000 329 8.5035 0.00000 330 8.5586 0.00000 331 8.5925 0.00000 332 8.6468 0.00000 333 8.6820 0.00000 334 8.7564 0.00000 335 8.7796 0.00000 336 8.7801 0.00000 337 8.7919 0.00000 338 8.8120 0.00000 339 8.8273 0.00000 340 8.8517 0.00000 341 8.8537 0.00000 342 8.9038 0.00000 343 8.9432 0.00000 344 9.0006 0.00000 345 9.0524 0.00000 346 9.0546 0.00000 347 9.0584 0.00000 348 9.0903 0.00000 349 9.1408 0.00000 350 9.2130 0.00000 351 9.2589 0.00000 352 9.3040 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0696 2.00000 2 -28.0696 2.00000 3 -27.6059 2.00000 4 -27.6057 2.00000 5 -27.5518 2.00000 6 -27.5517 2.00000 7 -27.5450 2.00000 8 -27.5449 2.00000 9 -23.5548 2.00000 10 -23.5451 2.00000 11 -23.4814 2.00000 12 -23.4780 2.00000 13 -23.0702 2.00000 14 -23.0651 2.00000 15 -23.0144 2.00000 16 -23.0097 2.00000 17 -19.9897 2.00000 18 -19.9730 2.00000 19 -19.8476 2.00000 20 -19.8448 2.00000 21 -19.8235 2.00000 22 -19.8067 2.00000 23 -19.7809 2.00000 24 -19.7713 2.00000 25 -19.6512 2.00000 26 -19.6409 2.00000 27 -19.6370 2.00000 28 -19.6349 2.00000 29 -19.6277 2.00000 30 -19.6245 2.00000 31 -19.5820 2.00000 32 -19.5664 2.00000 33 -19.5550 2.00000 34 -19.5443 2.00000 35 -19.5354 2.00000 36 -19.4765 2.00000 37 -19.3631 2.00000 38 -19.3450 2.00000 39 -19.3102 2.00000 40 -19.3043 2.00000 41 -19.2912 2.00000 42 -19.2872 2.00000 43 -19.2462 2.00000 44 -19.2442 2.00000 45 -19.2339 2.00000 46 -19.1943 2.00000 47 -19.1825 2.00000 48 -19.1701 2.00000 49 -19.1355 2.00000 50 -19.1217 2.00000 51 -18.9126 2.00000 52 -18.8718 2.00000 53 -18.8614 2.00000 54 -18.8435 2.00000 55 -18.8176 2.00000 56 -18.8059 2.00000 57 -18.7889 2.00000 58 -18.7851 2.00000 59 -18.7756 2.00000 60 -18.7636 2.00000 61 -18.7270 2.00000 62 -18.7076 2.00000 63 -13.4712 2.00000 64 -13.4708 2.00000 65 -13.0098 2.00000 66 -13.0069 2.00000 67 -12.9161 2.00000 68 -12.9133 2.00000 69 -12.7750 2.00000 70 -12.7707 2.00000 71 -11.5877 2.00000 72 -11.5873 2.00000 73 -11.5730 2.00000 74 -11.5712 2.00000 75 -11.5396 2.00000 76 -11.5390 2.00000 77 -11.1628 2.00000 78 -11.1531 2.00000 79 -11.1486 2.00000 80 -11.1387 2.00000 81 -11.1257 2.00000 82 -11.1204 2.00000 83 -11.1152 2.00000 84 -11.1079 2.00000 85 -11.0959 2.00000 86 -11.0908 2.00000 87 -11.0731 2.00000 88 -11.0690 2.00000 89 -11.0453 2.00000 90 -11.0447 2.00000 91 -11.0443 2.00000 92 -11.0409 2.00000 93 -11.0323 2.00000 94 -11.0309 2.00000 95 -9.5559 2.00000 96 -9.3619 2.00000 97 -9.3225 2.00000 98 -9.1423 2.00000 99 -9.0082 2.00000 100 -8.8066 2.00000 101 -8.8035 2.00000 102 -8.6559 2.00000 103 -8.0558 2.00000 104 -8.0073 2.00000 105 -7.8167 2.00000 106 -7.7644 2.00000 107 -7.7413 2.00000 108 -7.7371 2.00000 109 -7.6994 2.00000 110 -7.6560 2.00000 111 -7.5453 2.00000 112 -7.5361 2.00000 113 -7.5098 2.00000 114 -7.4914 2.00000 115 -7.4483 2.00000 116 -7.4405 2.00000 117 -7.4147 2.00000 118 -7.3719 2.00000 119 -7.3457 2.00000 120 -7.3002 2.00000 121 -7.2900 2.00000 122 -7.2535 2.00000 123 -7.1267 2.00000 124 -7.1123 2.00000 125 -7.0411 2.00000 126 -6.9497 2.00000 127 -6.9452 2.00000 128 -6.9443 2.00000 129 -6.7626 2.00000 130 -6.7463 2.00000 131 -6.6702 2.00000 132 -6.6538 2.00000 133 -6.6369 2.00000 134 -6.6162 2.00000 135 -6.5861 2.00000 136 -6.5077 2.00000 137 -6.4476 2.00000 138 -6.3427 2.00000 139 -6.2798 2.00000 140 -6.2591 2.00000 141 -6.2398 2.00000 142 -6.1633 2.00000 143 -6.1437 2.00000 144 -6.0815 2.00000 145 -5.9112 2.00000 146 -5.8953 2.00000 147 -5.7313 2.00000 148 -5.6744 2.00000 149 -5.4255 2.00000 150 -5.3630 2.00000 151 -5.1940 2.00000 152 -5.1817 2.00000 153 -5.0439 2.00000 154 -4.9530 2.00000 155 -4.9115 2.00000 156 -4.7860 2.00000 157 -4.7566 2.00000 158 -4.7487 2.00000 159 -4.6698 2.00000 160 -4.6256 2.00000 161 -4.6174 2.00000 162 -4.5857 2.00000 163 -4.5214 2.00000 164 -4.4212 2.00000 165 -4.3319 2.00000 166 -4.2877 2.00000 167 -4.2456 2.00000 168 -4.2132 2.00000 169 -3.8793 2.00000 170 -3.8591 2.00000 171 -3.8115 2.00000 172 -3.7633 2.00000 173 -3.6712 2.00000 174 -3.6557 2.00000 175 -3.5901 2.00000 176 -3.5384 2.00000 177 -3.4156 2.00000 178 -3.3771 2.00000 179 -3.3302 2.00000 180 -3.3288 2.00000 181 -3.2782 2.00000 182 -3.2715 2.00000 183 -3.2508 2.00000 184 -3.2280 2.00000 185 -3.2089 2.00000 186 -3.1864 2.00000 187 -3.1705 2.00000 188 -3.1700 2.00000 189 -3.1512 2.00000 190 -3.1510 2.00000 191 -3.0701 2.00000 192 -3.0662 2.00000 193 -3.0251 2.00000 194 -3.0147 2.00000 195 -2.9001 2.00000 196 -2.8746 2.00000 197 -2.8629 2.00000 198 -2.8458 2.00000 199 -2.8305 2.00000 200 -2.7710 2.00000 201 -2.7408 2.00000 202 -2.6871 2.00000 203 -2.5852 2.00000 204 -2.5823 2.00000 205 -2.5821 2.00000 206 -2.5698 2.00000 207 -2.4964 2.00000 208 -2.4898 2.00000 209 -2.3743 2.00000 210 -2.3576 2.00000 211 -2.3107 2.00000 212 -2.3009 2.00000 213 -2.2686 2.00000 214 -2.2433 2.00000 215 -2.2431 2.00000 216 -2.2127 2.00000 217 -2.1846 2.00000 218 -2.0970 2.00000 219 -1.9944 2.00000 220 -1.9553 2.00000 221 -1.8827 2.00000 222 -1.8694 2.00000 223 -1.8530 2.00000 224 -1.8122 2.00000 225 -1.7916 2.00000 226 -1.7759 2.00000 227 -1.7539 2.00000 228 -1.7497 2.00000 229 -1.6031 2.00000 230 -1.5972 2.00000 231 -1.5861 2.00000 232 -1.5719 2.00000 233 -1.5508 2.00000 234 -1.5211 2.00000 235 -1.4331 2.00000 236 -1.4187 2.00000 237 -1.4093 2.00000 238 -1.3547 2.00000 239 -1.3356 2.00000 240 -1.2934 2.00000 241 -1.2916 2.00000 242 -1.2703 2.00000 243 -1.2698 2.00000 244 -1.2664 2.00000 245 -1.2599 2.00000 246 -1.2010 2.00000 247 -1.1954 2.00000 248 -1.1741 2.00000 249 -1.1312 2.00000 250 -1.1202 2.00000 251 -1.0635 2.00000 252 -1.0613 2.00000 253 -1.0542 2.00000 254 -1.0493 2.00000 255 -1.0113 2.00000 256 -0.9899 2.00000 257 -0.9811 2.00000 258 -0.9737 2.00000 259 -0.9431 2.00000 260 -0.9283 2.00000 261 -0.8977 2.00000 262 -0.8949 2.00000 263 -0.8926 2.00000 264 -0.8912 2.00000 265 -0.8388 2.00000 266 -0.8312 2.00000 267 -0.7979 2.00000 268 -0.7414 2.00000 269 -0.7305 2.00000 270 -0.6825 2.00000 271 -0.6777 2.00000 272 -0.6504 2.00000 273 -0.6254 2.00000 274 -0.6177 2.00000 275 -0.5747 2.00000 276 -0.5542 2.00000 277 -0.4991 2.00000 278 -0.4764 2.00000 279 -0.3840 2.00000 280 -0.3433 2.00000 281 5.2077 0.00000 282 5.4639 0.00000 283 6.2092 0.00000 284 6.2414 0.00000 285 6.3376 0.00000 286 6.3469 0.00000 287 6.6318 0.00000 288 6.7105 0.00000 289 6.8088 0.00000 290 6.8511 0.00000 291 7.0521 0.00000 292 7.1315 0.00000 293 7.1315 0.00000 294 7.1420 0.00000 295 7.1922 0.00000 296 7.2733 0.00000 297 7.3304 0.00000 298 7.3996 0.00000 299 7.5116 0.00000 300 7.6063 0.00000 301 7.6092 0.00000 302 7.6219 0.00000 303 7.7243 0.00000 304 7.7451 0.00000 305 7.7840 0.00000 306 7.8683 0.00000 307 7.8923 0.00000 308 7.9416 0.00000 309 7.9655 0.00000 310 8.0001 0.00000 311 8.0142 0.00000 312 8.0343 0.00000 313 8.0610 0.00000 314 8.0743 0.00000 315 8.1096 0.00000 316 8.1109 0.00000 317 8.1916 0.00000 318 8.2204 0.00000 319 8.2420 0.00000 320 8.2594 0.00000 321 8.2921 0.00000 322 8.2956 0.00000 323 8.3482 0.00000 324 8.3591 0.00000 325 8.4768 0.00000 326 8.4833 0.00000 327 8.5502 0.00000 328 8.5618 0.00000 329 8.5668 0.00000 330 8.5933 0.00000 331 8.6521 0.00000 332 8.7017 0.00000 333 8.7383 0.00000 334 8.7409 0.00000 335 8.7438 0.00000 336 8.7580 0.00000 337 8.8171 0.00000 338 8.8763 0.00000 339 8.9077 0.00000 340 8.9558 0.00000 341 8.9734 0.00000 342 8.9826 0.00000 343 9.0010 0.00000 344 9.0214 0.00000 345 9.0263 0.00000 346 9.1281 0.00000 347 9.1477 0.00000 348 9.1679 0.00000 349 9.1698 0.00000 350 9.1980 0.00000 351 9.2189 0.00000 352 9.2366 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0696 2.00000 2 -28.0696 2.00000 3 -27.6058 2.00000 4 -27.6058 2.00000 5 -27.5518 2.00000 6 -27.5518 2.00000 7 -27.5449 2.00000 8 -27.5449 2.00000 9 -23.5541 2.00000 10 -23.5459 2.00000 11 -23.4823 2.00000 12 -23.4772 2.00000 13 -23.0708 2.00000 14 -23.0645 2.00000 15 -23.0139 2.00000 16 -23.0104 2.00000 17 -19.9880 2.00000 18 -19.9752 2.00000 19 -19.8466 2.00000 20 -19.8417 2.00000 21 -19.8293 2.00000 22 -19.8040 2.00000 23 -19.7778 2.00000 24 -19.7762 2.00000 25 -19.6455 2.00000 26 -19.6406 2.00000 27 -19.6402 2.00000 28 -19.6366 2.00000 29 -19.6293 2.00000 30 -19.6224 2.00000 31 -19.5879 2.00000 32 -19.5673 2.00000 33 -19.5505 2.00000 34 -19.5418 2.00000 35 -19.5387 2.00000 36 -19.4762 2.00000 37 -19.3611 2.00000 38 -19.3469 2.00000 39 -19.3129 2.00000 40 -19.2996 2.00000 41 -19.2904 2.00000 42 -19.2902 2.00000 43 -19.2456 2.00000 44 -19.2397 2.00000 45 -19.2376 2.00000 46 -19.2003 2.00000 47 -19.1837 2.00000 48 -19.1641 2.00000 49 -19.1319 2.00000 50 -19.1258 2.00000 51 -18.9134 2.00000 52 -18.8716 2.00000 53 -18.8615 2.00000 54 -18.8439 2.00000 55 -18.8179 2.00000 56 -18.8051 2.00000 57 -18.7873 2.00000 58 -18.7854 2.00000 59 -18.7769 2.00000 60 -18.7638 2.00000 61 -18.7272 2.00000 62 -18.7077 2.00000 63 -13.4714 2.00000 64 -13.4706 2.00000 65 -13.0094 2.00000 66 -13.0072 2.00000 67 -12.9150 2.00000 68 -12.9145 2.00000 69 -12.7728 2.00000 70 -12.7726 2.00000 71 -11.5880 2.00000 72 -11.5875 2.00000 73 -11.5725 2.00000 74 -11.5716 2.00000 75 -11.5394 2.00000 76 -11.5392 2.00000 77 -11.1596 2.00000 78 -11.1595 2.00000 79 -11.1434 2.00000 80 -11.1430 2.00000 81 -11.1183 2.00000 82 -11.1178 2.00000 83 -11.1173 2.00000 84 -11.1165 2.00000 85 -11.0920 2.00000 86 -11.0918 2.00000 87 -11.0714 2.00000 88 -11.0712 2.00000 89 -11.0450 2.00000 90 -11.0448 2.00000 91 -11.0431 2.00000 92 -11.0430 2.00000 93 -11.0316 2.00000 94 -11.0313 2.00000 95 -9.5552 2.00000 96 -9.3623 2.00000 97 -9.3225 2.00000 98 -9.1437 2.00000 99 -8.9996 2.00000 100 -8.8177 2.00000 101 -8.8037 2.00000 102 -8.6525 2.00000 103 -8.0415 2.00000 104 -8.0184 2.00000 105 -7.8106 2.00000 106 -7.7772 2.00000 107 -7.7542 2.00000 108 -7.7205 2.00000 109 -7.6892 2.00000 110 -7.6146 2.00000 111 -7.6102 2.00000 112 -7.5476 2.00000 113 -7.5169 2.00000 114 -7.4911 2.00000 115 -7.4532 2.00000 116 -7.3997 2.00000 117 -7.3947 2.00000 118 -7.3884 2.00000 119 -7.3515 2.00000 120 -7.3199 2.00000 121 -7.2709 2.00000 122 -7.2420 2.00000 123 -7.1350 2.00000 124 -7.1081 2.00000 125 -7.0683 2.00000 126 -6.9358 2.00000 127 -6.9335 2.00000 128 -6.9160 2.00000 129 -6.8100 2.00000 130 -6.7484 2.00000 131 -6.6969 2.00000 132 -6.6685 2.00000 133 -6.6282 2.00000 134 -6.5913 2.00000 135 -6.5734 2.00000 136 -6.5180 2.00000 137 -6.4284 2.00000 138 -6.3148 2.00000 139 -6.3043 2.00000 140 -6.2554 2.00000 141 -6.2442 2.00000 142 -6.1614 2.00000 143 -6.1534 2.00000 144 -6.0809 2.00000 145 -5.9125 2.00000 146 -5.8935 2.00000 147 -5.7141 2.00000 148 -5.6938 2.00000 149 -5.3988 2.00000 150 -5.3718 2.00000 151 -5.2116 2.00000 152 -5.1926 2.00000 153 -5.0119 2.00000 154 -5.0045 2.00000 155 -4.8429 2.00000 156 -4.8106 2.00000 157 -4.7432 2.00000 158 -4.7188 2.00000 159 -4.7045 2.00000 160 -4.6472 2.00000 161 -4.6132 2.00000 162 -4.5810 2.00000 163 -4.4840 2.00000 164 -4.4723 2.00000 165 -4.3309 2.00000 166 -4.2947 2.00000 167 -4.2535 2.00000 168 -4.2053 2.00000 169 -3.8887 2.00000 170 -3.8566 2.00000 171 -3.8148 2.00000 172 -3.7546 2.00000 173 -3.6633 2.00000 174 -3.6626 2.00000 175 -3.5841 2.00000 176 -3.5304 2.00000 177 -3.4023 2.00000 178 -3.3971 2.00000 179 -3.3311 2.00000 180 -3.3259 2.00000 181 -3.3055 2.00000 182 -3.2660 2.00000 183 -3.2587 2.00000 184 -3.2289 2.00000 185 -3.2236 2.00000 186 -3.1784 2.00000 187 -3.1767 2.00000 188 -3.1491 2.00000 189 -3.1295 2.00000 190 -3.1278 2.00000 191 -3.0853 2.00000 192 -3.0467 2.00000 193 -3.0296 2.00000 194 -3.0190 2.00000 195 -2.8995 2.00000 196 -2.8587 2.00000 197 -2.8445 2.00000 198 -2.8431 2.00000 199 -2.8005 2.00000 200 -2.7888 2.00000 201 -2.7426 2.00000 202 -2.7412 2.00000 203 -2.5967 2.00000 204 -2.5913 2.00000 205 -2.5748 2.00000 206 -2.5652 2.00000 207 -2.4969 2.00000 208 -2.4888 2.00000 209 -2.3601 2.00000 210 -2.3234 2.00000 211 -2.3119 2.00000 212 -2.3093 2.00000 213 -2.2783 2.00000 214 -2.2614 2.00000 215 -2.2268 2.00000 216 -2.2261 2.00000 217 -2.1832 2.00000 218 -2.1137 2.00000 219 -2.0000 2.00000 220 -1.9576 2.00000 221 -1.8783 2.00000 222 -1.8632 2.00000 223 -1.8579 2.00000 224 -1.8132 2.00000 225 -1.7880 2.00000 226 -1.7757 2.00000 227 -1.7700 2.00000 228 -1.7539 2.00000 229 -1.6130 2.00000 230 -1.5996 2.00000 231 -1.5842 2.00000 232 -1.5671 2.00000 233 -1.5187 2.00000 234 -1.5180 2.00000 235 -1.4475 2.00000 236 -1.4126 2.00000 237 -1.4058 2.00000 238 -1.3625 2.00000 239 -1.3339 2.00000 240 -1.2963 2.00000 241 -1.2789 2.00000 242 -1.2715 2.00000 243 -1.2701 2.00000 244 -1.2595 2.00000 245 -1.2584 2.00000 246 -1.2229 2.00000 247 -1.1867 2.00000 248 -1.1664 2.00000 249 -1.1523 2.00000 250 -1.1052 2.00000 251 -1.0847 2.00000 252 -1.0819 2.00000 253 -1.0468 2.00000 254 -1.0303 2.00000 255 -1.0152 2.00000 256 -0.9864 2.00000 257 -0.9755 2.00000 258 -0.9615 2.00000 259 -0.9515 2.00000 260 -0.9393 2.00000 261 -0.8987 2.00000 262 -0.8978 2.00000 263 -0.8900 2.00000 264 -0.8840 2.00000 265 -0.8226 2.00000 266 -0.8183 2.00000 267 -0.7944 2.00000 268 -0.7360 2.00000 269 -0.7270 2.00000 270 -0.6848 2.00000 271 -0.6767 2.00000 272 -0.6498 2.00000 273 -0.6414 2.00000 274 -0.6255 2.00000 275 -0.5737 2.00000 276 -0.5631 2.00000 277 -0.5416 2.00000 278 -0.4123 2.00000 279 -0.3883 2.00000 280 -0.3691 2.00000 281 5.3996 0.00000 282 5.6694 0.00000 283 5.7638 0.00000 284 5.8899 0.00000 285 6.4261 0.00000 286 6.4550 0.00000 287 6.5792 0.00000 288 6.6634 0.00000 289 6.8376 0.00000 290 6.9159 0.00000 291 7.0776 0.00000 292 7.1313 0.00000 293 7.1672 0.00000 294 7.2212 0.00000 295 7.2396 0.00000 296 7.4019 0.00000 297 7.4181 0.00000 298 7.4794 0.00000 299 7.4989 0.00000 300 7.5835 0.00000 301 7.5912 0.00000 302 7.6585 0.00000 303 7.7051 0.00000 304 7.7810 0.00000 305 7.8390 0.00000 306 7.8471 0.00000 307 7.8681 0.00000 308 7.8697 0.00000 309 7.9344 0.00000 310 7.9570 0.00000 311 7.9762 0.00000 312 7.9774 0.00000 313 8.0590 0.00000 314 8.0879 0.00000 315 8.1013 0.00000 316 8.1188 0.00000 317 8.1397 0.00000 318 8.1514 0.00000 319 8.2547 0.00000 320 8.2567 0.00000 321 8.3429 0.00000 322 8.3534 0.00000 323 8.3820 0.00000 324 8.3833 0.00000 325 8.4102 0.00000 326 8.4678 0.00000 327 8.5128 0.00000 328 8.5292 0.00000 329 8.5686 0.00000 330 8.5905 0.00000 331 8.6089 0.00000 332 8.6390 0.00000 333 8.6774 0.00000 334 8.7351 0.00000 335 8.7606 0.00000 336 8.7694 0.00000 337 8.8266 0.00000 338 8.8511 0.00000 339 8.9378 0.00000 340 8.9401 0.00000 341 8.9503 0.00000 342 9.0032 0.00000 343 9.0214 0.00000 344 9.0305 0.00000 345 9.0861 0.00000 346 9.0967 0.00000 347 9.1361 0.00000 348 9.1370 0.00000 349 9.1973 0.00000 350 9.2219 0.00000 351 9.2305 0.00000 352 9.2637 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0696 2.00000 2 -28.0696 2.00000 3 -27.6059 2.00000 4 -27.6057 2.00000 5 -27.5518 2.00000 6 -27.5517 2.00000 7 -27.5450 2.00000 8 -27.5449 2.00000 9 -23.5533 2.00000 10 -23.5466 2.00000 11 -23.4832 2.00000 12 -23.4764 2.00000 13 -23.0714 2.00000 14 -23.0639 2.00000 15 -23.0133 2.00000 16 -23.0110 2.00000 17 -19.9911 2.00000 18 -19.9715 2.00000 19 -19.8458 2.00000 20 -19.8443 2.00000 21 -19.8252 2.00000 22 -19.8043 2.00000 23 -19.7790 2.00000 24 -19.7777 2.00000 25 -19.6440 2.00000 26 -19.6409 2.00000 27 -19.6388 2.00000 28 -19.6384 2.00000 29 -19.6328 2.00000 30 -19.6217 2.00000 31 -19.5861 2.00000 32 -19.5677 2.00000 33 -19.5472 2.00000 34 -19.5423 2.00000 35 -19.5421 2.00000 36 -19.4758 2.00000 37 -19.3578 2.00000 38 -19.3486 2.00000 39 -19.3169 2.00000 40 -19.2938 2.00000 41 -19.2928 2.00000 42 -19.2904 2.00000 43 -19.2438 2.00000 44 -19.2427 2.00000 45 -19.2328 2.00000 46 -19.2082 2.00000 47 -19.1840 2.00000 48 -19.1576 2.00000 49 -19.1299 2.00000 50 -19.1298 2.00000 51 -18.9127 2.00000 52 -18.8727 2.00000 53 -18.8614 2.00000 54 -18.8446 2.00000 55 -18.8182 2.00000 56 -18.8042 2.00000 57 -18.7857 2.00000 58 -18.7855 2.00000 59 -18.7779 2.00000 60 -18.7638 2.00000 61 -18.7275 2.00000 62 -18.7078 2.00000 63 -13.4720 2.00000 64 -13.4701 2.00000 65 -13.0090 2.00000 66 -13.0075 2.00000 67 -12.9155 2.00000 68 -12.9138 2.00000 69 -12.7750 2.00000 70 -12.7705 2.00000 71 -11.5882 2.00000 72 -11.5875 2.00000 73 -11.5738 2.00000 74 -11.5703 2.00000 75 -11.5395 2.00000 76 -11.5391 2.00000 77 -11.1625 2.00000 78 -11.1535 2.00000 79 -11.1490 2.00000 80 -11.1382 2.00000 81 -11.1251 2.00000 82 -11.1213 2.00000 83 -11.1146 2.00000 84 -11.1094 2.00000 85 -11.0968 2.00000 86 -11.0904 2.00000 87 -11.0733 2.00000 88 -11.0685 2.00000 89 -11.0457 2.00000 90 -11.0455 2.00000 91 -11.0440 2.00000 92 -11.0406 2.00000 93 -11.0322 2.00000 94 -11.0306 2.00000 95 -9.5529 2.00000 96 -9.3645 2.00000 97 -9.3216 2.00000 98 -9.1461 2.00000 99 -8.9921 2.00000 100 -8.8191 2.00000 101 -8.8132 2.00000 102 -8.6478 2.00000 103 -8.0528 2.00000 104 -7.9942 2.00000 105 -7.8095 2.00000 106 -7.8057 2.00000 107 -7.7474 2.00000 108 -7.7153 2.00000 109 -7.6873 2.00000 110 -7.6517 2.00000 111 -7.5525 2.00000 112 -7.5314 2.00000 113 -7.5106 2.00000 114 -7.5070 2.00000 115 -7.4514 2.00000 116 -7.4399 2.00000 117 -7.3846 2.00000 118 -7.3841 2.00000 119 -7.3644 2.00000 120 -7.3211 2.00000 121 -7.2734 2.00000 122 -7.2139 2.00000 123 -7.1577 2.00000 124 -7.1192 2.00000 125 -7.0360 2.00000 126 -6.9358 2.00000 127 -6.9259 2.00000 128 -6.9187 2.00000 129 -6.8324 2.00000 130 -6.7538 2.00000 131 -6.6824 2.00000 132 -6.6681 2.00000 133 -6.6549 2.00000 134 -6.6075 2.00000 135 -6.5485 2.00000 136 -6.5093 2.00000 137 -6.4203 2.00000 138 -6.3163 2.00000 139 -6.3000 2.00000 140 -6.2545 2.00000 141 -6.2430 2.00000 142 -6.1876 2.00000 143 -6.1343 2.00000 144 -6.0793 2.00000 145 -5.9295 2.00000 146 -5.8702 2.00000 147 -5.7185 2.00000 148 -5.7025 2.00000 149 -5.4133 2.00000 150 -5.3190 2.00000 151 -5.2446 2.00000 152 -5.1882 2.00000 153 -5.0390 2.00000 154 -4.9909 2.00000 155 -4.8836 2.00000 156 -4.7636 2.00000 157 -4.7262 2.00000 158 -4.7014 2.00000 159 -4.6871 2.00000 160 -4.6779 2.00000 161 -4.6199 2.00000 162 -4.5743 2.00000 163 -4.5354 2.00000 164 -4.4497 2.00000 165 -4.3224 2.00000 166 -4.3041 2.00000 167 -4.2533 2.00000 168 -4.2079 2.00000 169 -3.8915 2.00000 170 -3.8518 2.00000 171 -3.8224 2.00000 172 -3.7506 2.00000 173 -3.6718 2.00000 174 -3.6652 2.00000 175 -3.5407 2.00000 176 -3.5254 2.00000 177 -3.4232 2.00000 178 -3.4002 2.00000 179 -3.3327 2.00000 180 -3.2991 2.00000 181 -3.2989 2.00000 182 -3.2963 2.00000 183 -3.2691 2.00000 184 -3.2294 2.00000 185 -3.2138 2.00000 186 -3.1820 2.00000 187 -3.1513 2.00000 188 -3.1338 2.00000 189 -3.1268 2.00000 190 -3.1194 2.00000 191 -3.0899 2.00000 192 -3.0745 2.00000 193 -3.0498 2.00000 194 -3.0207 2.00000 195 -2.9017 2.00000 196 -2.8993 2.00000 197 -2.8415 2.00000 198 -2.7987 2.00000 199 -2.7802 2.00000 200 -2.7767 2.00000 201 -2.7470 2.00000 202 -2.7418 2.00000 203 -2.6052 2.00000 204 -2.5912 2.00000 205 -2.5795 2.00000 206 -2.5595 2.00000 207 -2.4873 2.00000 208 -2.4802 2.00000 209 -2.4020 2.00000 210 -2.3215 2.00000 211 -2.3046 2.00000 212 -2.2867 2.00000 213 -2.2844 2.00000 214 -2.2632 2.00000 215 -2.2488 2.00000 216 -2.2070 2.00000 217 -2.1669 2.00000 218 -2.1296 2.00000 219 -2.0084 2.00000 220 -1.9510 2.00000 221 -1.8794 2.00000 222 -1.8676 2.00000 223 -1.8535 2.00000 224 -1.8427 2.00000 225 -1.7821 2.00000 226 -1.7779 2.00000 227 -1.7761 2.00000 228 -1.7557 2.00000 229 -1.6037 2.00000 230 -1.5860 2.00000 231 -1.5852 2.00000 232 -1.5793 2.00000 233 -1.5194 2.00000 234 -1.5005 2.00000 235 -1.4253 2.00000 236 -1.4252 2.00000 237 -1.3987 2.00000 238 -1.3425 2.00000 239 -1.3358 2.00000 240 -1.3141 2.00000 241 -1.3024 2.00000 242 -1.2965 2.00000 243 -1.2900 2.00000 244 -1.2873 2.00000 245 -1.2440 2.00000 246 -1.2316 2.00000 247 -1.1915 2.00000 248 -1.1684 2.00000 249 -1.1230 2.00000 250 -1.0979 2.00000 251 -1.0700 2.00000 252 -1.0576 2.00000 253 -1.0560 2.00000 254 -1.0269 2.00000 255 -0.9892 2.00000 256 -0.9866 2.00000 257 -0.9615 2.00000 258 -0.9512 2.00000 259 -0.9491 2.00000 260 -0.9302 2.00000 261 -0.9231 2.00000 262 -0.9187 2.00000 263 -0.9048 2.00000 264 -0.8929 2.00000 265 -0.8309 2.00000 266 -0.7933 2.00000 267 -0.7913 2.00000 268 -0.7324 2.00000 269 -0.7178 2.00000 270 -0.6968 2.00000 271 -0.6818 2.00000 272 -0.6469 2.00000 273 -0.6467 2.00000 274 -0.6235 2.00000 275 -0.5824 2.00000 276 -0.5564 2.00000 277 -0.5398 2.00000 278 -0.4539 2.00000 279 -0.3770 2.00000 280 -0.3444 2.00000 281 5.4991 0.00000 282 5.7018 0.00000 283 5.9087 0.00000 284 5.9154 0.00000 285 6.1175 0.00000 286 6.2066 0.00000 287 6.3697 0.00000 288 6.7698 0.00000 289 6.9643 0.00000 290 6.9674 0.00000 291 7.1481 0.00000 292 7.1591 0.00000 293 7.2166 0.00000 294 7.2425 0.00000 295 7.3499 0.00000 296 7.3792 0.00000 297 7.4453 0.00000 298 7.4524 0.00000 299 7.5675 0.00000 300 7.5715 0.00000 301 7.6593 0.00000 302 7.6598 0.00000 303 7.7190 0.00000 304 7.7755 0.00000 305 7.7802 0.00000 306 7.7870 0.00000 307 7.8604 0.00000 308 7.8866 0.00000 309 7.9100 0.00000 310 7.9536 0.00000 311 7.9834 0.00000 312 8.0131 0.00000 313 8.0433 0.00000 314 8.0624 0.00000 315 8.1316 0.00000 316 8.1442 0.00000 317 8.1583 0.00000 318 8.1930 0.00000 319 8.1965 0.00000 320 8.2552 0.00000 321 8.2692 0.00000 322 8.3033 0.00000 323 8.3386 0.00000 324 8.3826 0.00000 325 8.3992 0.00000 326 8.4241 0.00000 327 8.5084 0.00000 328 8.5244 0.00000 329 8.5520 0.00000 330 8.6704 0.00000 331 8.6812 0.00000 332 8.6984 0.00000 333 8.7158 0.00000 334 8.7447 0.00000 335 8.7492 0.00000 336 8.8131 0.00000 337 8.8291 0.00000 338 8.8314 0.00000 339 8.8860 0.00000 340 8.9444 0.00000 341 8.9663 0.00000 342 8.9823 0.00000 343 8.9916 0.00000 344 9.0247 0.00000 345 9.0570 0.00000 346 9.0813 0.00000 347 9.1388 0.00000 348 9.1841 0.00000 349 9.2048 0.00000 350 9.2151 0.00000 351 9.2468 0.00000 352 9.2636 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.720 0.133 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.133 -2.149 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.748 -0.000 -0.000 -16.501 -0.000 -0.000 -0.001 -0.001 -0.000 -16.749 0.001 -0.000 -16.503 0.001 -0.001 -0.002 -0.000 0.001 -16.750 -0.000 0.001 -16.503 -0.000 -0.000 -16.501 -0.000 -0.000 -16.251 -0.000 -0.000 -0.001 -0.001 -0.000 -16.503 0.001 -0.000 -16.253 0.001 -0.001 -0.002 -0.000 0.001 -16.503 -0.000 0.001 -16.253 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.026 0.000 0.020 0.026 0.000 0.000 0.000 -0.000 0.001 -0.006 0.220 0.000 0.091 0.028 0.000 -0.078 -0.014 0.000 0.000 0.002 -0.000 -0.001 0.000 0.000 3.351 0.000 0.000 -1.326 0.000 0.000 0.033 0.012 0.000 0.000 0.000 -0.019 0.091 0.000 3.297 0.005 0.000 -1.292 0.002 0.000 0.000 0.035 -0.016 -0.009 -0.026 0.028 0.000 0.005 3.240 0.000 0.002 -1.237 0.000 0.000 -0.022 -0.012 -0.003 0.000 0.000 -1.326 0.000 0.000 1.312 0.000 0.000 -0.026 -0.011 0.000 0.000 0.000 0.020 -0.078 0.000 -1.292 0.002 0.000 1.297 -0.009 0.000 0.000 -0.029 0.016 0.008 0.026 -0.014 0.000 0.002 -1.237 0.000 -0.009 1.244 0.000 0.000 0.018 0.011 0.005 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.012 0.000 0.000 -0.011 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.002 0.000 0.035 -0.022 0.000 -0.029 0.018 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.000 0.000 -0.016 -0.012 0.000 0.016 0.011 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.009 -0.003 0.000 0.008 0.005 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2988577 Edisp (eV): -12.60644 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.47450 1157.47450 1157.47450 Ewald -5228.20912 -8233.15976 -7445.68041 0.00000 0.00000 425.02536 Hartree 5980.70417 3893.05802 4288.58633 -0.00001 0.00006 285.54983 E(xc) -2509.78888 -2514.02517 -2511.91889 0.00013 0.00002 1.20690 Local -9034.98194 -4134.93429 -5160.47684 0.00174 -0.00006 -682.93902 n-local -688.06043 -696.21542 -690.76192 -0.01483 0.00037 -1.16862 augment 157.21551 169.13750 157.81212 -0.00114 0.00018 -1.17910 Kinetic 10180.00664 10373.37302 10219.07482 0.06206 -0.00023 -26.61966 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.75004 -14.47373 -13.63236 -0.00000 0.00000 0.32737 ------------------------------------------------------------------------------------- Total 0.61040 0.23466 0.47734 0.00000 0.00000 0.20307 in kB 0.65556 0.25202 0.51266 0.00000 0.00000 0.21809 external pressure = 0.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1491.81 direct lattice vectors reciprocal lattice vectors 19.701650757 0.000000000 -0.101791499 0.050781018 -0.062398958 0.004616139 9.850825379 8.012954322 -0.050895749 0.000000000 0.124797916 0.000000000 -0.859409073 0.000000000 9.454149245 0.000546752 0.000000000 0.105823365 length of vectors 19.701913716 12.698377376 9.493130248 0.080583190 0.124797916 0.105824777 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.426E-05 0.556E+02 0.131E+03 0.426E-11 -.562E+02 0.614E+00 0.000E+00 0.539E+00 0.791E-02 -.411E-07 -.438E-03 0.132E+03 -.426E-05 -.556E+02 -.131E+03 -.366E-11 0.562E+02 -.614E+00 0.000E+00 -.539E+00 -.791E-02 0.411E-07 0.438E-03 -.132E+03 -.496E-05 0.507E+02 0.131E+03 0.217E-10 -.513E+02 0.104E+01 0.000E+00 0.585E+00 0.144E-02 0.748E-07 0.451E-02 0.132E+03 0.496E-05 -.507E+02 -.131E+03 -.211E-10 0.513E+02 -.104E+01 0.000E+00 -.585E+00 -.144E-02 -.748E-07 -.451E-02 -.323E+02 -.767E+02 -.653E+02 0.318E+02 0.760E+02 0.659E+02 0.444E+00 0.627E+00 -.525E+00 0.425E-02 -.170E-02 -.656E-03 0.323E+02 -.767E+02 0.653E+02 -.318E+02 0.760E+02 -.659E+02 -.444E+00 0.627E+00 0.525E+00 -.425E-02 -.170E-02 0.656E-03 0.323E+02 0.767E+02 0.653E+02 -.318E+02 -.760E+02 -.659E+02 -.444E+00 -.627E+00 0.525E+00 -.425E-02 0.170E-02 0.656E-03 -.323E+02 0.767E+02 -.653E+02 0.318E+02 -.760E+02 0.659E+02 0.444E+00 -.627E+00 -.525E+00 0.425E-02 0.170E-02 -.656E-03 -.756E-12 0.105E-13 -.201E-11 0.191E-12 -.122E-12 0.113E-12 -.252E-27 0.000E+00 0.202E-27 0.591E-12 -.714E-12 0.349E-12 0.466E-13 0.303E-13 0.483E-13 0.132E-12 -.491E-13 0.340E-13 0.410E-26 0.000E+00 0.000E+00 -.254E-12 -.850E-12 0.898E-13 -.587E-13 -.611E-13 -.195E-13 -.153E-12 0.171E-13 0.218E-13 -.202E-26 0.000E+00 0.000E+00 -.615E-12 0.307E-12 0.113E-11 -.360E-12 -.378E-12 0.189E-11 -.201E-12 -.292E-13 -.127E-12 0.000E+00 0.000E+00 -.323E-26 -.139E-12 0.409E-13 -.767E-12 -.223E+01 0.367E+01 0.743E+01 0.216E+01 -.361E+01 -.814E+01 0.556E-01 -.384E-01 0.688E+00 -.394E-03 -.584E-03 0.111E-02 0.223E+01 0.367E+01 -.743E+01 -.216E+01 -.361E+01 0.814E+01 -.556E-01 -.384E-01 -.688E+00 0.394E-03 -.584E-03 -.111E-02 0.223E+01 -.367E+01 -.743E+01 -.216E+01 0.361E+01 0.814E+01 -.556E-01 0.384E-01 -.688E+00 0.394E-03 0.584E-03 -.111E-02 -.223E+01 -.367E+01 0.743E+01 0.216E+01 0.361E+01 -.814E+01 0.556E-01 0.384E-01 0.688E+00 -.394E-03 0.584E-03 0.111E-02 -.619E+02 -.259E+01 -.191E+01 0.611E+02 0.104E+01 0.315E+01 0.935E+00 0.158E+01 -.126E+01 0.428E-02 0.253E-02 -.498E-03 0.619E+02 -.259E+01 0.191E+01 -.611E+02 0.104E+01 -.315E+01 -.935E+00 0.158E+01 0.126E+01 -.428E-02 0.253E-02 0.498E-03 0.619E+02 0.259E+01 0.191E+01 -.611E+02 -.104E+01 -.315E+01 -.935E+00 -.158E+01 0.126E+01 -.428E-02 -.253E-02 0.498E-03 -.619E+02 0.259E+01 -.191E+01 0.611E+02 -.104E+01 0.315E+01 0.935E+00 -.158E+01 -.126E+01 0.428E-02 -.253E-02 -.498E-03 0.385E+02 0.489E+01 0.800E+01 -.406E+02 -.459E+01 -.732E+01 0.225E+01 -.227E+00 -.660E+00 -.737E-02 -.470E-02 0.282E-02 -.385E+02 0.489E+01 -.800E+01 0.406E+02 -.459E+01 0.732E+01 -.225E+01 -.227E+00 0.660E+00 0.737E-02 -.470E-02 -.282E-02 -.385E+02 -.489E+01 -.800E+01 0.406E+02 0.459E+01 0.732E+01 -.225E+01 0.227E+00 0.660E+00 0.737E-02 0.470E-02 -.282E-02 0.385E+02 -.489E+01 0.800E+01 -.406E+02 0.459E+01 -.732E+01 0.225E+01 0.227E+00 -.660E+00 -.737E-02 0.470E-02 0.282E-02 0.283E+02 -.274E-05 -.576E+02 -.288E+02 0.800E-11 0.579E+02 0.480E+00 0.542E-19 -.285E+00 -.170E-02 0.690E-08 0.848E-02 -.283E+02 0.274E-05 0.576E+02 0.288E+02 -.833E-11 -.579E+02 -.480E+00 -.542E-19 0.285E+00 0.170E-02 -.691E-08 -.848E-02 0.244E+02 -.409E-05 0.821E+02 -.247E+02 0.708E-11 -.827E+02 0.248E+00 0.000E+00 0.640E+00 -.373E-02 -.134E-07 0.398E-02 -.244E+02 0.409E-05 -.821E+02 0.247E+02 -.639E-11 0.827E+02 -.248E+00 0.000E+00 -.640E+00 0.373E-02 0.134E-07 -.398E-02 0.220E+02 -.825E+02 0.321E+02 -.222E+02 0.828E+02 -.326E+02 0.222E+00 -.182E+00 0.361E+00 0.251E-02 0.119E-02 -.190E-02 -.220E+02 -.825E+02 -.321E+02 0.222E+02 0.828E+02 0.326E+02 -.222E+00 -.182E+00 -.361E+00 -.251E-02 0.119E-02 0.190E-02 -.220E+02 0.825E+02 -.321E+02 0.222E+02 -.828E+02 0.326E+02 -.222E+00 0.182E+00 -.361E+00 -.251E-02 -.119E-02 0.190E-02 0.220E+02 0.825E+02 0.321E+02 -.222E+02 -.828E+02 -.326E+02 0.222E+00 0.182E+00 0.361E+00 0.251E-02 -.119E-02 -.190E-02 0.330E+02 -.208E+03 0.987E+02 -.431E+02 0.242E+03 -.119E+03 0.101E+02 -.349E+02 0.198E+02 0.438E-02 0.120E-02 -.259E-03 -.330E+02 -.208E+03 -.987E+02 0.431E+02 0.242E+03 0.119E+03 -.101E+02 -.349E+02 -.198E+02 -.438E-02 0.120E-02 0.259E-03 -.330E+02 0.208E+03 -.987E+02 0.431E+02 -.242E+03 0.119E+03 -.101E+02 0.349E+02 -.198E+02 -.438E-02 -.120E-02 0.259E-03 0.330E+02 0.208E+03 0.987E+02 -.431E+02 -.242E+03 -.119E+03 0.101E+02 0.349E+02 0.198E+02 0.438E-02 -.120E-02 -.259E-03 -.259E+01 0.221E+03 0.123E+03 -.656E+01 -.256E+03 -.146E+03 0.916E+01 0.349E+02 0.224E+02 -.382E-03 -.396E-02 0.439E-02 0.259E+01 0.221E+03 -.123E+03 0.656E+01 -.256E+03 0.146E+03 -.916E+01 0.349E+02 -.224E+02 0.382E-03 -.396E-02 -.439E-02 0.259E+01 -.221E+03 -.123E+03 0.656E+01 0.256E+03 0.146E+03 -.916E+01 -.349E+02 -.224E+02 0.382E-03 0.396E-02 -.439E-02 -.259E+01 -.221E+03 0.123E+03 -.656E+01 0.256E+03 -.146E+03 0.916E+01 -.349E+02 0.224E+02 -.382E-03 0.396E-02 0.439E-02 0.305E+02 -.229E+01 -.246E+03 -.450E+02 0.179E+01 0.288E+03 0.145E+02 0.498E+00 -.420E+02 0.811E-03 0.372E-02 -.149E-02 -.305E+02 -.229E+01 0.246E+03 0.450E+02 0.179E+01 -.288E+03 -.145E+02 0.498E+00 0.420E+02 -.811E-03 0.372E-02 0.149E-02 -.305E+02 0.229E+01 0.246E+03 0.450E+02 -.179E+01 -.288E+03 -.145E+02 -.498E+00 0.420E+02 -.811E-03 -.372E-02 0.149E-02 0.305E+02 0.229E+01 -.246E+03 -.450E+02 -.179E+01 0.288E+03 0.145E+02 -.498E+00 -.420E+02 0.811E-03 -.372E-02 -.149E-02 -.167E+02 -.202E+03 0.109E+03 0.860E+01 0.236E+03 -.126E+03 0.814E+01 -.339E+02 0.178E+02 0.521E-02 -.281E-02 0.491E-02 0.167E+02 -.202E+03 -.109E+03 -.860E+01 0.236E+03 0.126E+03 -.814E+01 -.339E+02 -.178E+02 -.521E-02 -.281E-02 -.491E-02 0.167E+02 0.202E+03 -.109E+03 -.860E+01 -.236E+03 0.126E+03 -.814E+01 0.339E+02 -.178E+02 -.521E-02 0.281E-02 -.491E-02 -.167E+02 0.202E+03 0.109E+03 0.860E+01 -.236E+03 -.126E+03 0.814E+01 0.339E+02 0.178E+02 0.521E-02 0.281E-02 0.491E-02 0.250E+02 0.199E+03 0.109E+03 -.360E+02 -.233E+03 -.127E+03 0.110E+02 0.341E+02 0.183E+02 0.640E-02 -.213E-02 0.543E-02 -.250E+02 0.199E+03 -.109E+03 0.360E+02 -.233E+03 0.127E+03 -.110E+02 0.341E+02 -.183E+02 -.640E-02 -.213E-02 -.544E-02 -.250E+02 -.199E+03 -.109E+03 0.360E+02 0.233E+03 0.127E+03 -.110E+02 -.341E+02 -.183E+02 -.640E-02 0.213E-02 -.543E-02 0.250E+02 -.199E+03 0.109E+03 -.360E+02 0.233E+03 -.127E+03 0.110E+02 -.341E+02 0.183E+02 0.640E-02 0.213E-02 0.544E-02 0.381E+02 0.671E+00 -.213E+03 -.498E+02 0.107E+01 0.251E+03 0.118E+02 -.174E+01 -.379E+02 0.390E-02 0.216E-02 0.806E-02 -.381E+02 0.671E+00 0.213E+03 0.498E+02 0.107E+01 -.251E+03 -.118E+02 -.174E+01 0.379E+02 -.390E-02 0.216E-02 -.806E-02 -.381E+02 -.671E+00 0.213E+03 0.498E+02 -.107E+01 -.251E+03 -.118E+02 0.174E+01 0.379E+02 -.390E-02 -.216E-02 -.806E-02 0.381E+02 -.671E+00 -.213E+03 -.498E+02 -.107E+01 0.251E+03 0.118E+02 0.174E+01 -.379E+02 0.390E-02 -.216E-02 0.806E-02 -.250E+03 -.481E+02 -.894E+01 0.291E+03 0.544E+02 0.123E+02 -.407E+02 -.629E+01 -.335E+01 0.366E-02 0.116E-02 -.263E-02 0.250E+03 -.481E+02 0.894E+01 -.291E+03 0.544E+02 -.123E+02 0.407E+02 -.629E+01 0.335E+01 -.366E-02 0.116E-02 0.263E-02 0.250E+03 0.481E+02 0.894E+01 -.291E+03 -.544E+02 -.123E+02 0.407E+02 0.629E+01 0.335E+01 -.366E-02 -.116E-02 0.263E-02 -.250E+03 0.481E+02 -.894E+01 0.291E+03 -.544E+02 0.123E+02 -.407E+02 0.629E+01 -.335E+01 0.366E-02 -.116E-02 -.263E-02 -.266E+03 0.182E+02 0.160E+01 0.313E+03 -.189E+02 -.942E+00 -.469E+02 0.688E+00 -.679E+00 -.163E-02 -.294E-02 0.120E-02 0.266E+03 0.182E+02 -.160E+01 -.313E+03 -.189E+02 0.942E+00 0.469E+02 0.688E+00 0.679E+00 0.163E-02 -.294E-02 -.120E-02 0.266E+03 -.182E+02 -.160E+01 -.313E+03 0.189E+02 0.942E+00 0.469E+02 -.688E+00 0.679E+00 0.163E-02 0.294E-02 -.120E-02 -.266E+03 -.182E+02 0.160E+01 0.313E+03 0.189E+02 -.942E+00 -.469E+02 -.688E+00 -.679E+00 -.163E-02 0.294E-02 0.120E-02 0.260E+01 0.128E-04 -.115E+03 -.157E+02 -.128E-11 0.807E+02 0.131E+02 0.000E+00 0.339E+02 -.979E-02 -.296E-06 0.982E-02 -.260E+01 -.128E-04 0.115E+03 0.157E+02 0.111E-11 -.807E+02 -.131E+02 0.000E+00 -.339E+02 0.979E-02 0.296E-06 -.982E-02 0.333E+01 0.469E-05 -.117E+03 -.902E+01 -.510E-11 0.841E+02 0.569E+01 0.000E+00 0.326E+02 0.263E-02 -.117E-06 -.627E-03 -.333E+01 -.469E-05 0.117E+03 0.902E+01 -.445E-11 -.841E+02 -.569E+01 0.000E+00 -.326E+02 -.263E-02 0.117E-06 0.627E-03 0.226E+02 0.564E+02 0.149E+01 -.265E+02 -.245E+02 -.124E+02 0.388E+01 -.320E+02 0.110E+02 0.174E-02 -.630E-03 -.144E-02 -.226E+02 0.564E+02 -.149E+01 0.265E+02 -.245E+02 0.124E+02 -.388E+01 -.320E+02 -.110E+02 -.173E-02 -.630E-03 0.144E-02 -.226E+02 -.564E+02 -.149E+01 0.265E+02 0.245E+02 0.124E+02 -.388E+01 0.320E+02 -.110E+02 -.174E-02 0.630E-03 0.144E-02 0.226E+02 -.564E+02 0.149E+01 -.265E+02 0.245E+02 -.124E+02 0.388E+01 0.320E+02 0.110E+02 0.173E-02 0.630E-03 -.144E-02 0.167E+02 -.103E+03 0.160E+03 -.510E+02 0.957E+02 -.179E+03 0.342E+02 0.731E+01 0.196E+02 0.612E-03 -.310E-02 0.483E-02 -.167E+02 -.103E+03 -.160E+03 0.510E+02 0.957E+02 0.179E+03 -.342E+02 0.731E+01 -.196E+02 -.612E-03 -.310E-02 -.483E-02 -.167E+02 0.103E+03 -.160E+03 0.510E+02 -.957E+02 0.179E+03 -.342E+02 -.731E+01 -.196E+02 -.612E-03 0.310E-02 -.483E-02 0.167E+02 0.103E+03 0.160E+03 -.510E+02 -.957E+02 -.179E+03 0.342E+02 -.731E+01 0.196E+02 0.612E-03 0.310E-02 0.483E-02 0.242E+02 0.143E+03 0.359E+02 -.600E+02 -.136E+03 -.249E+02 0.358E+02 -.737E+01 -.110E+02 0.975E-02 0.109E-01 -.211E-01 -.242E+02 0.143E+03 -.359E+02 0.600E+02 -.136E+03 0.249E+02 -.358E+02 -.737E+01 0.110E+02 -.975E-02 0.109E-01 0.211E-01 -.242E+02 -.143E+03 -.359E+02 0.600E+02 0.136E+03 0.249E+02 -.358E+02 0.737E+01 0.110E+02 -.975E-02 -.109E-01 0.211E-01 0.242E+02 -.143E+03 0.359E+02 -.600E+02 0.136E+03 -.249E+02 0.358E+02 0.737E+01 -.110E+02 0.975E-02 -.109E-01 -.211E-01 -.175E+02 0.364E+02 -.282E+02 0.383E+02 -.142E+02 0.404E+02 -.208E+02 -.223E+02 -.123E+02 0.130E-02 -.162E-02 0.170E-02 0.175E+02 0.364E+02 0.282E+02 -.383E+02 -.142E+02 -.404E+02 0.208E+02 -.223E+02 0.123E+02 -.130E-02 -.162E-02 -.170E-02 0.175E+02 -.364E+02 0.282E+02 -.383E+02 0.142E+02 -.404E+02 0.208E+02 0.223E+02 0.123E+02 -.130E-02 0.162E-02 -.170E-02 -.175E+02 -.364E+02 -.282E+02 0.383E+02 0.142E+02 0.404E+02 -.208E+02 0.223E+02 -.123E+02 0.130E-02 0.162E-02 0.170E-02 0.286E+02 0.175E-04 -.536E+02 -.570E+02 -.677E-11 0.311E+02 0.284E+02 0.000E+00 0.225E+02 0.153E-01 -.353E-06 -.125E-01 -.286E+02 -.175E-04 0.536E+02 0.570E+02 0.624E-11 -.311E+02 -.284E+02 0.000E+00 -.225E+02 -.153E-01 0.353E-06 0.125E-01 -.702E+02 0.649E-05 -.391E+02 0.781E+02 0.634E-12 0.409E+02 -.784E+01 0.000E+00 -.174E+01 0.770E-03 -.465E-07 0.138E-02 0.702E+02 -.649E-05 0.391E+02 -.781E+02 -.726E-12 -.409E+02 0.784E+01 0.000E+00 0.174E+01 -.770E-03 0.465E-07 -.138E-02 0.357E+02 0.148E-05 -.887E+02 -.401E+02 -.279E-12 0.960E+02 0.435E+01 0.000E+00 -.727E+01 -.118E-03 -.236E-07 0.129E-02 -.357E+02 -.148E-05 0.887E+02 0.401E+02 0.234E-12 -.960E+02 -.435E+01 0.000E+00 0.727E+01 0.118E-03 0.236E-07 -.129E-02 -.539E+02 0.651E-05 -.382E+02 0.607E+02 -.969E-12 0.408E+02 -.689E+01 -.847E-21 -.252E+01 0.873E-03 -.930E-08 -.862E-04 0.539E+02 -.651E-05 0.382E+02 -.607E+02 0.794E-12 -.408E+02 0.689E+01 0.847E-21 0.252E+01 -.873E-03 0.930E-08 0.862E-04 0.458E+02 0.235E-06 -.922E+02 -.507E+02 -.174E-11 0.990E+02 0.496E+01 -.212E-21 -.683E+01 0.581E-06 -.153E-07 0.152E-03 -.458E+02 -.235E-06 0.922E+02 0.507E+02 0.142E-11 -.990E+02 -.496E+01 0.212E-21 0.683E+01 -.581E-06 0.153E-07 -.152E-03 -.364E+02 0.274E+02 -.481E+02 0.407E+02 -.293E+02 0.532E+02 -.440E+01 0.189E+01 -.508E+01 -.515E-03 -.121E-04 -.488E-03 0.364E+02 0.274E+02 0.481E+02 -.407E+02 -.293E+02 -.532E+02 0.440E+01 0.189E+01 0.508E+01 0.515E-03 -.121E-04 0.488E-03 0.364E+02 -.274E+02 0.481E+02 -.407E+02 0.293E+02 -.532E+02 0.440E+01 -.189E+01 0.508E+01 0.515E-03 0.121E-04 0.488E-03 -.364E+02 -.274E+02 -.481E+02 0.407E+02 0.293E+02 0.532E+02 -.440E+01 -.189E+01 -.508E+01 -.515E-03 0.121E-04 -.488E-03 0.421E+02 0.662E+02 0.174E+02 -.466E+02 -.723E+02 -.190E+02 0.442E+01 0.613E+01 0.156E+01 -.152E-03 -.517E-03 -.253E-03 -.421E+02 0.662E+02 -.174E+02 0.466E+02 -.723E+02 0.190E+02 -.442E+01 0.613E+01 -.156E+01 0.152E-03 -.517E-03 0.253E-03 -.421E+02 -.662E+02 -.174E+02 0.466E+02 0.723E+02 0.190E+02 -.442E+01 -.613E+01 -.156E+01 0.152E-03 0.517E-03 0.253E-03 0.421E+02 -.662E+02 0.174E+02 -.466E+02 0.723E+02 -.190E+02 0.442E+01 -.613E+01 0.156E+01 -.152E-03 0.517E-03 -.253E-03 -.628E+02 -.191E+02 0.447E+02 0.698E+02 0.189E+02 -.480E+02 -.700E+01 0.198E+00 0.330E+01 0.587E-03 0.148E-03 0.160E-03 0.628E+02 -.191E+02 -.447E+02 -.698E+02 0.189E+02 0.480E+02 0.700E+01 0.198E+00 -.330E+01 -.587E-03 0.148E-03 -.160E-03 0.628E+02 0.191E+02 -.447E+02 -.698E+02 -.189E+02 0.480E+02 0.700E+01 -.198E+00 -.330E+01 -.587E-03 -.148E-03 -.160E-03 -.628E+02 0.191E+02 0.447E+02 0.698E+02 -.189E+02 -.480E+02 -.700E+01 -.198E+00 0.330E+01 0.587E-03 -.148E-03 0.160E-03 -.166E+02 -.451E+02 -.234E+02 0.176E+02 0.487E+02 0.303E+02 -.100E+01 -.356E+01 -.692E+01 0.256E-03 -.187E-03 0.120E-04 0.166E+02 -.451E+02 0.234E+02 -.176E+02 0.487E+02 -.303E+02 0.100E+01 -.356E+01 0.692E+01 -.256E-03 -.187E-03 -.120E-04 0.166E+02 0.451E+02 0.234E+02 -.176E+02 -.487E+02 -.303E+02 0.100E+01 0.356E+01 0.692E+01 -.256E-03 0.187E-03 -.120E-04 -.166E+02 0.451E+02 -.234E+02 0.176E+02 -.487E+02 0.303E+02 -.100E+01 0.356E+01 -.692E+01 0.256E-03 0.187E-03 0.120E-04 -.365E+02 0.156E+02 0.600E+02 0.401E+02 -.132E+02 -.671E+02 -.350E+01 -.244E+01 0.699E+01 -.486E-03 -.119E-02 0.604E-03 0.365E+02 0.156E+02 -.600E+02 -.401E+02 -.132E+02 0.671E+02 0.350E+01 -.244E+01 -.699E+01 0.486E-03 -.119E-02 -.604E-03 0.365E+02 -.156E+02 -.600E+02 -.401E+02 0.132E+02 0.671E+02 0.350E+01 0.244E+01 -.699E+01 0.486E-03 0.119E-02 -.604E-03 -.365E+02 -.156E+02 0.600E+02 0.401E+02 0.132E+02 -.671E+02 -.350E+01 0.244E+01 0.699E+01 -.486E-03 0.119E-02 0.604E-03 -.453E+02 0.647E+02 -.163E+02 0.502E+02 -.703E+02 0.198E+02 -.480E+01 0.555E+01 -.359E+01 0.817E-03 -.414E-03 -.165E-02 0.453E+02 0.647E+02 0.163E+02 -.502E+02 -.703E+02 -.198E+02 0.480E+01 0.555E+01 0.359E+01 -.817E-03 -.414E-03 0.165E-02 0.453E+02 -.647E+02 0.163E+02 -.502E+02 0.703E+02 -.198E+02 0.480E+01 -.555E+01 0.359E+01 -.817E-03 0.414E-03 0.165E-02 -.453E+02 -.647E+02 -.163E+02 0.502E+02 0.703E+02 0.198E+02 -.480E+01 -.555E+01 -.359E+01 0.817E-03 0.414E-03 -.165E-02 -.110E+01 0.807E+02 -.513E+01 0.166E+01 -.884E+02 0.480E+01 -.593E+00 0.767E+01 0.315E+00 0.408E-04 -.545E-03 0.419E-03 0.110E+01 0.807E+02 0.513E+01 -.166E+01 -.884E+02 -.480E+01 0.593E+00 0.767E+01 -.315E+00 -.407E-04 -.545E-03 -.419E-03 0.110E+01 -.807E+02 0.513E+01 -.166E+01 0.884E+02 -.480E+01 0.593E+00 -.767E+01 -.315E+00 -.408E-04 0.545E-03 -.419E-03 -.110E+01 -.807E+02 -.513E+01 0.166E+01 0.884E+02 0.480E+01 -.593E+00 -.767E+01 0.315E+00 0.407E-04 0.545E-03 0.419E-03 0.433E+02 -.102E+02 0.221E+02 -.499E+02 0.119E+02 -.261E+02 0.649E+01 -.168E+01 0.396E+01 0.924E-03 -.416E-03 0.623E-03 -.433E+02 -.102E+02 -.221E+02 0.499E+02 0.119E+02 0.261E+02 -.649E+01 -.168E+01 -.396E+01 -.924E-03 -.416E-03 -.623E-03 -.433E+02 0.102E+02 -.221E+02 0.499E+02 -.119E+02 0.261E+02 -.649E+01 0.168E+01 -.396E+01 -.924E-03 0.416E-03 -.623E-03 0.433E+02 0.102E+02 0.221E+02 -.499E+02 -.119E+02 -.261E+02 0.649E+01 0.168E+01 0.396E+01 0.924E-03 0.416E-03 0.623E-03 -.590E+02 0.205E-05 0.179E+02 0.659E+02 -.119E-11 -.205E+02 -.691E+01 0.000E+00 0.266E+01 0.367E-04 -.685E-07 -.252E-03 0.590E+02 -.205E-05 -.179E+02 -.659E+02 0.112E-11 0.205E+02 0.691E+01 0.000E+00 -.266E+01 -.367E-04 0.685E-07 0.252E-03 0.122E+02 0.159E-05 -.802E+02 -.125E+02 -.129E-11 0.884E+02 0.335E+00 0.000E+00 -.810E+01 0.987E-03 -.420E-07 0.175E-03 -.122E+02 -.159E-05 0.802E+02 0.125E+02 0.120E-11 -.884E+02 -.335E+00 0.000E+00 0.810E+01 -.987E-03 0.420E-07 -.175E-03 ----------------------------------------------------------------------------------------------- -.138E-09 -.539E-10 -.476E-09 0.282E-12 0.358E-13 -.412E-12 -.266E-14 -.888E-15 0.000E+00 0.485E-11 0.386E-11 0.156E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34377 0.00000 3.85620 0.019866 0.000000 0.001746 5.49847 0.00000 5.49616 -0.019866 0.000000 -0.001746 2.98206 0.00000 8.92116 -0.019134 0.000000 0.018937 15.86018 0.00000 0.43120 0.019134 0.000000 -0.018937 22.82698 4.93192 7.83871 -0.008968 0.001382 -0.003034 15.71691 4.93192 1.41186 0.008968 0.001382 0.003034 5.86609 3.08104 1.46275 0.008968 -0.001382 0.003034 12.97616 3.08104 7.88961 -0.008968 -0.001382 -0.003034 9.42112 0.00000 4.67618 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.49571 4.00648 4.70163 0.000000 0.000000 -0.000000 14.34653 4.00648 4.65073 0.000000 0.000000 -0.000000 19.51628 4.00040 2.18707 -0.015247 -0.011911 -0.003123 19.02762 4.00040 7.06349 0.015247 -0.011911 0.003123 9.17679 4.01256 7.11439 0.015247 0.011911 0.003123 9.66545 4.01256 2.23797 -0.015247 0.011911 -0.003123 21.14966 5.29908 4.79118 0.036716 0.020359 -0.008380 17.39424 5.29908 4.45939 -0.036716 0.020359 0.008380 7.54341 2.71388 4.51028 -0.036716 -0.020359 0.008380 11.29883 2.71388 4.84207 0.036716 -0.020359 -0.008380 16.90502 2.72771 9.22696 0.125334 0.057405 0.018736 21.63887 2.72771 0.02361 -0.125334 0.057405 -0.018736 11.78804 5.28524 0.07450 -0.125334 -0.057405 -0.018736 7.05420 5.28524 9.27785 0.125334 -0.057405 0.018736 3.76701 0.00000 2.70233 -0.001218 0.000000 -0.009514 15.07523 0.00000 6.65003 0.001218 0.000000 0.009514 2.19862 0.00000 5.93452 -0.043485 0.000000 -0.015196 16.64362 0.00000 3.41784 0.043485 0.000000 0.015196 23.19126 6.24312 1.12995 0.002888 -0.010315 -0.007449 15.35263 6.24312 8.12062 -0.002888 -0.010315 0.007449 5.50181 1.76983 8.17152 -0.002888 0.010315 0.007449 13.34043 1.76983 1.18084 0.002888 0.010315 -0.007449 20.30095 3.83852 8.61054 0.015711 0.001070 0.021914 18.24295 3.83852 0.64002 -0.015711 0.001070 -0.021914 8.39212 4.17443 0.69092 -0.015711 -0.001070 -0.021914 10.45012 4.17443 8.66144 0.015711 -0.001070 0.021914 20.71907 4.16731 3.92929 -0.006015 0.008734 0.028802 17.82482 4.16731 5.32128 0.006015 0.008734 -0.028802 7.97400 3.84564 5.37218 0.006015 -0.008734 -0.028802 10.86824 3.84564 3.98018 -0.006015 -0.008734 0.028802 20.57873 5.15058 6.14108 0.007843 0.010011 -0.026042 17.96516 5.15058 3.10949 -0.007843 0.010011 0.026042 8.11433 2.86237 3.16038 -0.007843 -0.010011 0.026042 10.72791 2.86237 6.19198 0.007843 -0.010011 -0.026042 20.71041 6.59484 4.16864 0.006697 -0.015303 0.003049 17.83348 6.59484 5.08192 -0.006697 -0.015303 -0.003049 7.98265 1.41811 5.13282 -0.006697 0.015303 -0.003049 10.85959 1.41811 4.21954 0.006697 0.015303 0.003049 20.27373 1.42994 8.94023 -0.029104 -0.044743 0.008323 18.27016 1.42994 0.31034 0.029104 -0.044743 -0.008323 8.41933 6.58301 0.36123 0.029104 0.044743 -0.008323 10.42291 6.58301 8.99113 -0.029104 0.044743 0.008323 21.11595 2.95476 1.41005 0.011538 -0.001577 0.040442 17.42794 2.95476 7.84052 -0.011538 -0.001577 -0.040442 7.57711 5.05819 7.89142 -0.011538 0.001577 -0.040442 11.26513 5.05819 1.46094 0.011538 0.001577 0.040442 22.63689 5.36071 4.87687 -0.049554 -0.003897 -0.002599 15.90701 5.36071 4.37369 0.049554 -0.003897 0.002599 6.05618 2.65225 4.42459 0.049554 0.003897 0.002599 12.78606 2.65225 4.92777 -0.049554 0.003897 -0.002599 3.40737 2.70055 0.14053 0.117600 -0.008071 0.011773 15.43487 2.70055 9.21182 -0.117600 -0.008071 -0.011773 25.28569 5.31240 9.16093 -0.117600 0.008071 -0.011773 13.25820 5.31240 0.08964 0.117600 0.008071 0.011773 0.61782 0.00000 1.99748 0.019784 0.000000 -0.022776 18.22442 0.00000 7.35487 -0.019784 0.000000 0.022776 9.96943 0.00000 6.63578 0.005865 0.000000 -0.031146 8.87282 0.00000 2.71658 -0.005865 0.000000 0.031146 3.63143 2.74684 6.10022 0.017034 -0.036325 0.042323 15.21081 2.74684 3.25214 -0.017034 -0.036325 -0.042323 25.06163 5.26612 3.20124 -0.017034 0.036325 -0.042323 13.48226 5.26612 6.04932 0.017034 0.036325 0.042323 20.22402 5.83697 1.54831 0.012018 -0.032229 -0.012684 18.31987 5.83697 7.70226 -0.012018 -0.032229 0.012684 8.46905 2.17598 7.75315 -0.012018 0.032229 0.012684 10.37319 2.17598 1.59921 0.012018 0.032229 -0.012684 19.78384 2.35866 6.03246 0.007427 -0.003956 0.037959 18.76006 2.35866 3.21810 -0.007427 -0.003956 -0.037959 8.90923 5.65429 3.26900 -0.007427 0.003956 -0.037959 9.93301 5.65429 6.08336 0.007427 0.003956 0.037959 3.58352 3.01143 3.18112 -0.011598 -0.001056 -0.006977 15.25872 3.01143 6.17124 0.011598 -0.001056 0.006977 25.10955 5.00153 6.12034 0.011598 0.001056 0.006977 13.43434 5.00153 3.13022 -0.011598 0.001056 -0.006977 12.30983 0.00000 7.78411 -0.022809 0.000000 0.056976 6.53242 0.00000 1.56825 0.022809 0.000000 -0.056976 1.57318 0.00000 2.22827 -0.010767 0.000000 0.012539 17.26906 0.00000 7.12409 0.010767 0.000000 -0.012539 0.13172 0.00000 2.83767 -0.041028 0.000000 -0.010374 18.71053 0.00000 6.51469 0.041028 0.000000 0.010374 10.90248 0.00000 6.99397 0.002735 0.000000 -0.016322 7.93976 0.00000 2.35839 -0.002735 0.000000 0.016322 9.40352 0.00000 7.42559 -0.018460 0.000000 0.012030 9.43872 0.00000 1.92676 0.018460 0.000000 -0.012030 4.26176 2.45185 6.82988 -0.036880 0.007311 -0.020323 14.58048 2.45185 2.52248 0.036880 0.007311 0.020323 24.43131 5.56111 2.47159 0.036880 -0.007311 0.020323 14.11259 5.56111 6.77898 -0.036880 -0.007311 -0.020323 3.07702 1.94914 5.90875 0.005583 0.012875 -0.009541 15.76522 1.94914 3.44360 -0.005583 0.012875 0.009541 25.61605 6.06381 3.39271 -0.005583 -0.012875 0.009541 12.92784 6.06381 5.85786 0.005583 -0.012875 -0.009541 21.13084 5.81521 1.14893 -0.030180 -0.010946 -0.011964 17.41305 5.81521 8.10164 0.030180 -0.010946 0.011964 7.56223 2.19774 8.15254 0.030180 0.010946 0.011964 11.28002 2.19774 1.19982 -0.030180 0.010946 -0.011964 20.37260 6.28200 2.41815 0.004094 0.000838 -0.011289 18.17129 6.28200 6.83241 -0.004094 0.000838 0.011289 8.32046 1.73095 6.88331 -0.004094 -0.000838 0.011289 10.52178 1.73095 2.46905 0.004094 -0.000838 -0.011289 20.22376 2.64111 5.20236 0.030084 0.008749 -0.055290 18.32014 2.64111 4.04821 -0.030084 0.008749 0.055290 8.46931 5.37184 4.09911 -0.030084 -0.008749 0.055290 10.37293 5.37184 5.25325 0.030084 -0.008749 -0.055290 20.37744 1.69846 6.44880 -0.006691 -0.021669 -0.003786 18.16645 1.69846 2.80177 0.006691 -0.021669 0.003786 8.31563 6.31450 2.85266 0.006691 0.021669 0.003786 10.52662 6.31450 6.49969 -0.006691 0.021669 -0.003786 3.65189 2.02542 3.13480 -0.004155 -0.026649 -0.001108 15.19035 2.02542 6.21756 0.004155 -0.026649 0.001108 25.04118 5.98753 6.16666 0.004155 0.026649 0.001108 13.50272 5.98753 3.08390 -0.004155 0.026649 -0.001108 22.45700 3.21334 2.57312 0.000751 -0.006424 0.011349 16.08689 3.21334 6.67744 -0.000751 -0.006424 -0.011349 6.23607 4.79962 6.72834 -0.000751 0.006424 -0.011349 12.60618 4.79962 2.62402 0.000751 0.006424 0.011349 13.24932 0.00000 7.45727 0.015031 0.000000 0.033382 5.59292 0.00000 1.89509 -0.015031 0.000000 -0.033382 12.30067 0.00000 8.76570 -0.007986 0.000000 -0.006279 6.54158 0.00000 0.58666 0.007986 0.000000 0.006279 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2856441546 eV energy without entropy= -689.2856441546 energy(sigma->0) = -689.28564415 d Force = 0.2343662E-02[-0.266E-03, 0.495E-02] d Energy = 0.2968211E-02-0.625E-03 d Force =-0.8377646E+01[-0.838E+01,-0.837E+01] d Ewald =-0.9710697E+01 0.133E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4621978E-02 (-0.2955603E+00) number of electron 559.9999993 magnetization augmentation part 35.1301833 magnetization free energy = -0.676683822510E+03 energy without entropy= -0.676683822510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.5277938E-02 (-0.6617816E-02) number of electron 559.9999994 magnetization augmentation part 35.1195199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9674 0.9674 free energy = -0.676689100448E+03 energy without entropy= -0.676689100448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3787317E-03 (-0.1513355E-03) number of electron 559.9999994 magnetization augmentation part 35.1164450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5349 1.0444 2.0254 free energy = -0.676688721717E+03 energy without entropy= -0.676688721717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8088670E-04 (-0.1018601E-03) number of electron 559.9999994 magnetization augmentation part 35.1178725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4182 2.3144 0.9701 0.9701 free energy = -0.676688640830E+03 energy without entropy= -0.676688640830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.6973787E-06 (-0.1803416E-04) number of electron 559.9999994 magnetization augmentation part 35.1184717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 2.4156 1.1024 1.1024 0.8057 free energy = -0.676688640133E+03 energy without entropy= -0.676688640133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.3178757E-05 (-0.4102740E-05) number of electron 559.9999994 magnetization augmentation part 35.1184717 magnetization free energy = -0.676688636954E+03 energy without entropy= -0.676688636954E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3519 2 -35.3519 3 -34.8550 4 -34.8550 5 -34.8109 6 -34.8109 7 -34.8109 8 -34.8109 9 -38.9903 10 -38.8097 11 -38.8864 12 -38.8864 13 -38.8521 14 -38.8521 15 -38.8521 16 -38.8521 17 -95.1050 18 -95.1050 19 -95.1050 20 -95.1050 21 -94.6267 22 -94.6267 23 -94.6267 24 -94.6267 25 -93.7952 26 -93.7952 27 -93.4230 28 -93.4230 29 -93.1351 30 -93.1351 31 -93.1351 32 -93.1351 33 -74.2328 34 -74.2328 35 -74.2328 36 -74.2328 37 -74.6617 38 -74.6617 39 -74.6617 40 -74.6617 41 -74.5539 42 -74.5539 43 -74.5539 44 -74.5539 45 -74.7942 46 -74.7942 47 -74.7942 48 -74.7942 49 -74.2603 50 -74.2603 51 -74.2603 52 -74.2603 53 -74.3272 54 -74.3272 55 -74.3272 56 -74.3272 57 -74.6809 58 -74.6809 59 -74.6809 60 -74.6809 61 -73.9672 62 -73.9672 63 -73.9672 64 -73.9672 65 -74.9677 66 -74.9677 67 -74.7625 68 -74.7625 69 -75.0415 70 -75.0415 71 -75.0415 72 -75.0415 73 -74.6556 74 -74.6556 75 -74.6556 76 -74.6556 77 -75.1827 78 -75.1827 79 -75.1827 80 -75.1827 81 -74.9445 82 -74.9445 83 -74.9445 84 -74.9445 85 -75.0425 86 -75.0425 87 -38.4855 88 -38.4855 89 -38.9160 90 -38.9160 91 -37.9113 92 -37.9113 93 -38.8117 94 -38.8117 95 -38.1413 96 -38.1413 97 -38.1413 98 -38.1413 99 -38.5634 100 -38.5635 101 -38.5634 102 -38.5635 103 -38.0111 104 -38.0111 105 -38.0111 106 -38.0111 107 -38.3034 108 -38.3034 109 -38.3034 110 -38.3034 111 -38.7601 112 -38.7601 113 -38.7601 114 -38.7601 115 -38.7476 116 -38.7476 117 -38.7476 118 -38.7476 119 -38.4498 120 -38.4499 121 -38.4498 122 -38.4499 123 -38.1930 124 -38.1930 125 -38.1930 126 -38.1930 127 -38.4801 128 -38.4801 129 -38.7317 130 -38.7317 E-fermi : -0.0572 XC(G=0): -8.6461 alpha+bet : -7.8945 Fermi energy: -0.0572497592 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0748 2.00000 2 -28.0748 2.00000 3 -27.6016 2.00000 4 -27.6014 2.00000 5 -27.5509 2.00000 6 -27.5507 2.00000 7 -27.5440 2.00000 8 -27.5440 2.00000 9 -23.5584 2.00000 10 -23.5486 2.00000 11 -23.4852 2.00000 12 -23.4817 2.00000 13 -23.0598 2.00000 14 -23.0545 2.00000 15 -23.0034 2.00000 16 -22.9987 2.00000 17 -19.9823 2.00000 18 -19.9657 2.00000 19 -19.8492 2.00000 20 -19.8426 2.00000 21 -19.8191 2.00000 22 -19.8025 2.00000 23 -19.7897 2.00000 24 -19.7851 2.00000 25 -19.6563 2.00000 26 -19.6511 2.00000 27 -19.6441 2.00000 28 -19.6432 2.00000 29 -19.6374 2.00000 30 -19.6104 2.00000 31 -19.5755 2.00000 32 -19.5710 2.00000 33 -19.5570 2.00000 34 -19.5525 2.00000 35 -19.5304 2.00000 36 -19.4905 2.00000 37 -19.3661 2.00000 38 -19.3481 2.00000 39 -19.3104 2.00000 40 -19.3070 2.00000 41 -19.2895 2.00000 42 -19.2872 2.00000 43 -19.2466 2.00000 44 -19.2401 2.00000 45 -19.2298 2.00000 46 -19.2117 2.00000 47 -19.1825 2.00000 48 -19.1824 2.00000 49 -19.1293 2.00000 50 -19.1206 2.00000 51 -18.9184 2.00000 52 -18.8755 2.00000 53 -18.8612 2.00000 54 -18.8476 2.00000 55 -18.8362 2.00000 56 -18.8165 2.00000 57 -18.7988 2.00000 58 -18.7986 2.00000 59 -18.7459 2.00000 60 -18.7328 2.00000 61 -18.6940 2.00000 62 -18.6780 2.00000 63 -13.4711 2.00000 64 -13.4698 2.00000 65 -13.0307 2.00000 66 -13.0296 2.00000 67 -12.9110 2.00000 68 -12.9084 2.00000 69 -12.7697 2.00000 70 -12.7672 2.00000 71 -11.5923 2.00000 72 -11.5920 2.00000 73 -11.5780 2.00000 74 -11.5756 2.00000 75 -11.5427 2.00000 76 -11.5425 2.00000 77 -11.1592 2.00000 78 -11.1492 2.00000 79 -11.1462 2.00000 80 -11.1361 2.00000 81 -11.1230 2.00000 82 -11.1179 2.00000 83 -11.1120 2.00000 84 -11.1029 2.00000 85 -11.0942 2.00000 86 -11.0881 2.00000 87 -11.0715 2.00000 88 -11.0674 2.00000 89 -11.0454 2.00000 90 -11.0429 2.00000 91 -11.0424 2.00000 92 -11.0398 2.00000 93 -11.0305 2.00000 94 -11.0290 2.00000 95 -9.5811 2.00000 96 -9.3970 2.00000 97 -9.3482 2.00000 98 -9.1740 2.00000 99 -8.9942 2.00000 100 -8.7587 2.00000 101 -8.7531 2.00000 102 -8.6296 2.00000 103 -8.0857 2.00000 104 -7.9972 2.00000 105 -7.7779 2.00000 106 -7.7635 2.00000 107 -7.7441 2.00000 108 -7.7279 2.00000 109 -7.6703 2.00000 110 -7.6450 2.00000 111 -7.5355 2.00000 112 -7.5317 2.00000 113 -7.5216 2.00000 114 -7.4873 2.00000 115 -7.4739 2.00000 116 -7.4337 2.00000 117 -7.4237 2.00000 118 -7.4071 2.00000 119 -7.3906 2.00000 120 -7.2860 2.00000 121 -7.2699 2.00000 122 -7.2325 2.00000 123 -7.1479 2.00000 124 -7.1147 2.00000 125 -7.0597 2.00000 126 -7.0044 2.00000 127 -6.9746 2.00000 128 -6.8351 2.00000 129 -6.8346 2.00000 130 -6.7302 2.00000 131 -6.6833 2.00000 132 -6.6796 2.00000 133 -6.6668 2.00000 134 -6.6136 2.00000 135 -6.5691 2.00000 136 -6.5558 2.00000 137 -6.4122 2.00000 138 -6.3602 2.00000 139 -6.2737 2.00000 140 -6.2634 2.00000 141 -6.2387 2.00000 142 -6.1269 2.00000 143 -6.1150 2.00000 144 -6.1070 2.00000 145 -5.9091 2.00000 146 -5.9001 2.00000 147 -5.7256 2.00000 148 -5.6830 2.00000 149 -5.4306 2.00000 150 -5.3913 2.00000 151 -5.2229 2.00000 152 -5.1948 2.00000 153 -5.0193 2.00000 154 -4.9378 2.00000 155 -4.9315 2.00000 156 -4.7976 2.00000 157 -4.7836 2.00000 158 -4.7588 2.00000 159 -4.6627 2.00000 160 -4.6374 2.00000 161 -4.6051 2.00000 162 -4.5585 2.00000 163 -4.5130 2.00000 164 -4.4821 2.00000 165 -4.3553 2.00000 166 -4.3442 2.00000 167 -4.1638 2.00000 168 -4.1451 2.00000 169 -3.8980 2.00000 170 -3.7926 2.00000 171 -3.7901 2.00000 172 -3.7735 2.00000 173 -3.7034 2.00000 174 -3.6698 2.00000 175 -3.6042 2.00000 176 -3.5486 2.00000 177 -3.4972 2.00000 178 -3.4652 2.00000 179 -3.4570 2.00000 180 -3.3912 2.00000 181 -3.3287 2.00000 182 -3.2754 2.00000 183 -3.2576 2.00000 184 -3.2505 2.00000 185 -3.2270 2.00000 186 -3.2230 2.00000 187 -3.1773 2.00000 188 -3.1732 2.00000 189 -3.1031 2.00000 190 -3.1013 2.00000 191 -3.0968 2.00000 192 -3.0136 2.00000 193 -2.9656 2.00000 194 -2.9627 2.00000 195 -2.8953 2.00000 196 -2.8614 2.00000 197 -2.8382 2.00000 198 -2.8265 2.00000 199 -2.7890 2.00000 200 -2.7443 2.00000 201 -2.7411 2.00000 202 -2.7255 2.00000 203 -2.5624 2.00000 204 -2.5253 2.00000 205 -2.5249 2.00000 206 -2.4881 2.00000 207 -2.4870 2.00000 208 -2.4762 2.00000 209 -2.3837 2.00000 210 -2.3522 2.00000 211 -2.3333 2.00000 212 -2.3173 2.00000 213 -2.2830 2.00000 214 -2.2795 2.00000 215 -2.2437 2.00000 216 -2.2282 2.00000 217 -2.1600 2.00000 218 -2.1296 2.00000 219 -2.0207 2.00000 220 -1.9695 2.00000 221 -1.9505 2.00000 222 -1.9389 2.00000 223 -1.8588 2.00000 224 -1.8141 2.00000 225 -1.7951 2.00000 226 -1.7949 2.00000 227 -1.7577 2.00000 228 -1.6920 2.00000 229 -1.6342 2.00000 230 -1.6328 2.00000 231 -1.5900 2.00000 232 -1.5662 2.00000 233 -1.5474 2.00000 234 -1.5411 2.00000 235 -1.4228 2.00000 236 -1.4043 2.00000 237 -1.3873 2.00000 238 -1.3328 2.00000 239 -1.3191 2.00000 240 -1.3187 2.00000 241 -1.2933 2.00000 242 -1.2877 2.00000 243 -1.2753 2.00000 244 -1.2690 2.00000 245 -1.2490 2.00000 246 -1.2066 2.00000 247 -1.1898 2.00000 248 -1.1761 2.00000 249 -1.1412 2.00000 250 -1.1406 2.00000 251 -1.1026 2.00000 252 -1.0656 2.00000 253 -1.0524 2.00000 254 -1.0396 2.00000 255 -1.0297 2.00000 256 -0.9799 2.00000 257 -0.9730 2.00000 258 -0.9337 2.00000 259 -0.9084 2.00000 260 -0.9042 2.00000 261 -0.8944 2.00000 262 -0.8863 2.00000 263 -0.8719 2.00000 264 -0.8541 2.00000 265 -0.8429 2.00000 266 -0.8393 2.00000 267 -0.7879 2.00000 268 -0.7488 2.00000 269 -0.7042 2.00000 270 -0.6792 2.00000 271 -0.6636 2.00000 272 -0.6496 2.00000 273 -0.6355 2.00000 274 -0.6194 2.00000 275 -0.5764 2.00000 276 -0.5569 2.00000 277 -0.4896 2.00000 278 -0.4812 2.00000 279 -0.3754 2.00000 280 -0.3430 2.00000 281 4.6526 0.00000 282 5.7863 0.00000 283 5.9449 0.00000 284 6.3496 0.00000 285 6.3836 0.00000 286 6.5585 0.00000 287 6.5587 0.00000 288 6.6853 0.00000 289 6.8451 0.00000 290 6.9010 0.00000 291 7.1321 0.00000 292 7.1440 0.00000 293 7.1688 0.00000 294 7.2319 0.00000 295 7.2917 0.00000 296 7.3401 0.00000 297 7.3510 0.00000 298 7.3739 0.00000 299 7.6643 0.00000 300 7.7029 0.00000 301 7.7308 0.00000 302 7.7317 0.00000 303 7.7322 0.00000 304 7.7640 0.00000 305 7.7875 0.00000 306 7.8432 0.00000 307 7.8814 0.00000 308 7.8851 0.00000 309 7.9172 0.00000 310 7.9302 0.00000 311 7.9710 0.00000 312 7.9799 0.00000 313 8.0039 0.00000 314 8.0369 0.00000 315 8.0857 0.00000 316 8.1140 0.00000 317 8.1256 0.00000 318 8.1515 0.00000 319 8.1787 0.00000 320 8.2019 0.00000 321 8.2539 0.00000 322 8.2752 0.00000 323 8.3138 0.00000 324 8.4093 0.00000 325 8.4241 0.00000 326 8.4321 0.00000 327 8.4346 0.00000 328 8.4448 0.00000 329 8.5332 0.00000 330 8.5493 0.00000 331 8.6330 0.00000 332 8.6411 0.00000 333 8.6666 0.00000 334 8.6874 0.00000 335 8.7173 0.00000 336 8.7729 0.00000 337 8.8233 0.00000 338 8.8353 0.00000 339 8.9178 0.00000 340 8.9181 0.00000 341 8.9190 0.00000 342 8.9394 0.00000 343 8.9850 0.00000 344 9.0185 0.00000 345 9.0450 0.00000 346 9.1034 0.00000 347 9.1288 0.00000 348 9.1369 0.00000 349 9.1688 0.00000 350 9.2017 0.00000 351 9.2110 0.00000 352 9.2740 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0748 2.00000 2 -28.0748 2.00000 3 -27.6015 2.00000 4 -27.6015 2.00000 5 -27.5508 2.00000 6 -27.5508 2.00000 7 -27.5440 2.00000 8 -27.5440 2.00000 9 -23.5576 2.00000 10 -23.5494 2.00000 11 -23.4859 2.00000 12 -23.4809 2.00000 13 -23.0603 2.00000 14 -23.0540 2.00000 15 -23.0028 2.00000 16 -22.9993 2.00000 17 -19.9803 2.00000 18 -19.9680 2.00000 19 -19.8478 2.00000 20 -19.8371 2.00000 21 -19.8271 2.00000 22 -19.8002 2.00000 23 -19.7883 2.00000 24 -19.7880 2.00000 25 -19.6531 2.00000 26 -19.6530 2.00000 27 -19.6424 2.00000 28 -19.6424 2.00000 29 -19.6403 2.00000 30 -19.6091 2.00000 31 -19.5824 2.00000 32 -19.5713 2.00000 33 -19.5544 2.00000 34 -19.5497 2.00000 35 -19.5314 2.00000 36 -19.4897 2.00000 37 -19.3649 2.00000 38 -19.3493 2.00000 39 -19.3134 2.00000 40 -19.3018 2.00000 41 -19.2905 2.00000 42 -19.2884 2.00000 43 -19.2434 2.00000 44 -19.2372 2.00000 45 -19.2356 2.00000 46 -19.2141 2.00000 47 -19.1850 2.00000 48 -19.1766 2.00000 49 -19.1262 2.00000 50 -19.1245 2.00000 51 -18.9183 2.00000 52 -18.8760 2.00000 53 -18.8612 2.00000 54 -18.8480 2.00000 55 -18.8364 2.00000 56 -18.8157 2.00000 57 -18.7989 2.00000 58 -18.7980 2.00000 59 -18.7459 2.00000 60 -18.7328 2.00000 61 -18.6943 2.00000 62 -18.6780 2.00000 63 -13.4706 2.00000 64 -13.4702 2.00000 65 -13.0310 2.00000 66 -13.0291 2.00000 67 -12.9100 2.00000 68 -12.9095 2.00000 69 -12.7686 2.00000 70 -12.7681 2.00000 71 -11.5926 2.00000 72 -11.5920 2.00000 73 -11.5772 2.00000 74 -11.5764 2.00000 75 -11.5427 2.00000 76 -11.5426 2.00000 77 -11.1560 2.00000 78 -11.1559 2.00000 79 -11.1412 2.00000 80 -11.1406 2.00000 81 -11.1152 2.00000 82 -11.1149 2.00000 83 -11.1135 2.00000 84 -11.1128 2.00000 85 -11.0895 2.00000 86 -11.0891 2.00000 87 -11.0696 2.00000 88 -11.0696 2.00000 89 -11.0449 2.00000 90 -11.0446 2.00000 91 -11.0411 2.00000 92 -11.0410 2.00000 93 -11.0296 2.00000 94 -11.0296 2.00000 95 -9.5747 2.00000 96 -9.4077 2.00000 97 -9.3419 2.00000 98 -9.1896 2.00000 99 -8.9543 2.00000 100 -8.8037 2.00000 101 -8.7427 2.00000 102 -8.6234 2.00000 103 -8.0611 2.00000 104 -8.0254 2.00000 105 -7.7876 2.00000 106 -7.7715 2.00000 107 -7.7243 2.00000 108 -7.7081 2.00000 109 -7.6812 2.00000 110 -7.6061 2.00000 111 -7.5963 2.00000 112 -7.5395 2.00000 113 -7.5071 2.00000 114 -7.4967 2.00000 115 -7.4689 2.00000 116 -7.4128 2.00000 117 -7.4048 2.00000 118 -7.3959 2.00000 119 -7.3890 2.00000 120 -7.3288 2.00000 121 -7.2546 2.00000 122 -7.2031 2.00000 123 -7.1641 2.00000 124 -7.1336 2.00000 125 -7.0439 2.00000 126 -7.0049 2.00000 127 -6.9704 2.00000 128 -6.9521 2.00000 129 -6.7806 2.00000 130 -6.7222 2.00000 131 -6.6717 2.00000 132 -6.6703 2.00000 133 -6.6495 2.00000 134 -6.6027 2.00000 135 -6.5671 2.00000 136 -6.5529 2.00000 137 -6.4369 2.00000 138 -6.3543 2.00000 139 -6.2805 2.00000 140 -6.2535 2.00000 141 -6.2499 2.00000 142 -6.1304 2.00000 143 -6.1102 2.00000 144 -6.1080 2.00000 145 -5.9179 2.00000 146 -5.8919 2.00000 147 -5.7167 2.00000 148 -5.6904 2.00000 149 -5.4182 2.00000 150 -5.3999 2.00000 151 -5.2462 2.00000 152 -5.1928 2.00000 153 -4.9963 2.00000 154 -4.9755 2.00000 155 -4.8553 2.00000 156 -4.8171 2.00000 157 -4.7477 2.00000 158 -4.7275 2.00000 159 -4.7072 2.00000 160 -4.6622 2.00000 161 -4.6287 2.00000 162 -4.5555 2.00000 163 -4.4903 2.00000 164 -4.4875 2.00000 165 -4.3661 2.00000 166 -4.3539 2.00000 167 -4.1713 2.00000 168 -4.1404 2.00000 169 -3.9116 2.00000 170 -3.8013 2.00000 171 -3.7838 2.00000 172 -3.7584 2.00000 173 -3.6952 2.00000 174 -3.6787 2.00000 175 -3.6102 2.00000 176 -3.5727 2.00000 177 -3.4783 2.00000 178 -3.4774 2.00000 179 -3.4528 2.00000 180 -3.4091 2.00000 181 -3.3246 2.00000 182 -3.2762 2.00000 183 -3.2554 2.00000 184 -3.2417 2.00000 185 -3.2008 2.00000 186 -3.1938 2.00000 187 -3.1752 2.00000 188 -3.1508 2.00000 189 -3.1468 2.00000 190 -3.1035 2.00000 191 -3.0798 2.00000 192 -3.0154 2.00000 193 -2.9785 2.00000 194 -2.9527 2.00000 195 -2.9355 2.00000 196 -2.8658 2.00000 197 -2.8506 2.00000 198 -2.7988 2.00000 199 -2.7583 2.00000 200 -2.7531 2.00000 201 -2.7526 2.00000 202 -2.7075 2.00000 203 -2.5360 2.00000 204 -2.5274 2.00000 205 -2.5173 2.00000 206 -2.5097 2.00000 207 -2.4861 2.00000 208 -2.4831 2.00000 209 -2.3958 2.00000 210 -2.3507 2.00000 211 -2.3238 2.00000 212 -2.3208 2.00000 213 -2.2749 2.00000 214 -2.2748 2.00000 215 -2.2480 2.00000 216 -2.2339 2.00000 217 -2.1516 2.00000 218 -2.1357 2.00000 219 -2.0080 2.00000 220 -2.0021 2.00000 221 -1.9698 2.00000 222 -1.9412 2.00000 223 -1.8339 2.00000 224 -1.8143 2.00000 225 -1.8094 2.00000 226 -1.7705 2.00000 227 -1.7602 2.00000 228 -1.7007 2.00000 229 -1.6400 2.00000 230 -1.6366 2.00000 231 -1.5756 2.00000 232 -1.5686 2.00000 233 -1.5563 2.00000 234 -1.5084 2.00000 235 -1.4530 2.00000 236 -1.3872 2.00000 237 -1.3815 2.00000 238 -1.3504 2.00000 239 -1.3247 2.00000 240 -1.3025 2.00000 241 -1.3005 2.00000 242 -1.2896 2.00000 243 -1.2780 2.00000 244 -1.2446 2.00000 245 -1.2431 2.00000 246 -1.2430 2.00000 247 -1.1767 2.00000 248 -1.1585 2.00000 249 -1.1561 2.00000 250 -1.1200 2.00000 251 -1.0907 2.00000 252 -1.0858 2.00000 253 -1.0765 2.00000 254 -1.0460 2.00000 255 -1.0321 2.00000 256 -0.9752 2.00000 257 -0.9626 2.00000 258 -0.9399 2.00000 259 -0.9362 2.00000 260 -0.9110 2.00000 261 -0.9089 2.00000 262 -0.8782 2.00000 263 -0.8575 2.00000 264 -0.8500 2.00000 265 -0.8184 2.00000 266 -0.8142 2.00000 267 -0.7957 2.00000 268 -0.7414 2.00000 269 -0.6965 2.00000 270 -0.6788 2.00000 271 -0.6701 2.00000 272 -0.6508 2.00000 273 -0.6408 2.00000 274 -0.6345 2.00000 275 -0.5745 2.00000 276 -0.5665 2.00000 277 -0.5321 2.00000 278 -0.4120 2.00000 279 -0.3869 2.00000 280 -0.3648 2.00000 281 5.0246 0.00000 282 5.1470 0.00000 283 6.1050 0.00000 284 6.1391 0.00000 285 6.4748 0.00000 286 6.5547 0.00000 287 6.5659 0.00000 288 6.7707 0.00000 289 6.9397 0.00000 290 7.0916 0.00000 291 7.1185 0.00000 292 7.1248 0.00000 293 7.2410 0.00000 294 7.2545 0.00000 295 7.3120 0.00000 296 7.3937 0.00000 297 7.4079 0.00000 298 7.5275 0.00000 299 7.5392 0.00000 300 7.5738 0.00000 301 7.6183 0.00000 302 7.6870 0.00000 303 7.7311 0.00000 304 7.7447 0.00000 305 7.7986 0.00000 306 7.7997 0.00000 307 7.8515 0.00000 308 7.8837 0.00000 309 7.9041 0.00000 310 7.9116 0.00000 311 7.9589 0.00000 312 7.9632 0.00000 313 8.0314 0.00000 314 8.0318 0.00000 315 8.0659 0.00000 316 8.0785 0.00000 317 8.1620 0.00000 318 8.1913 0.00000 319 8.2077 0.00000 320 8.2479 0.00000 321 8.2593 0.00000 322 8.2736 0.00000 323 8.3289 0.00000 324 8.3646 0.00000 325 8.3809 0.00000 326 8.4064 0.00000 327 8.4210 0.00000 328 8.4365 0.00000 329 8.5084 0.00000 330 8.5381 0.00000 331 8.5813 0.00000 332 8.5862 0.00000 333 8.6448 0.00000 334 8.7380 0.00000 335 8.7397 0.00000 336 8.8259 0.00000 337 8.8321 0.00000 338 8.8477 0.00000 339 8.8746 0.00000 340 8.9345 0.00000 341 8.9495 0.00000 342 8.9498 0.00000 343 8.9781 0.00000 344 8.9926 0.00000 345 9.0347 0.00000 346 9.0652 0.00000 347 9.1429 0.00000 348 9.1568 0.00000 349 9.1999 0.00000 350 9.2165 0.00000 351 9.2337 0.00000 352 9.2621 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0748 2.00000 2 -28.0748 2.00000 3 -27.6016 2.00000 4 -27.6014 2.00000 5 -27.5509 2.00000 6 -27.5507 2.00000 7 -27.5440 2.00000 8 -27.5440 2.00000 9 -23.5569 2.00000 10 -23.5502 2.00000 11 -23.4868 2.00000 12 -23.4801 2.00000 13 -23.0609 2.00000 14 -23.0534 2.00000 15 -23.0022 2.00000 16 -22.9999 2.00000 17 -19.9836 2.00000 18 -19.9644 2.00000 19 -19.8468 2.00000 20 -19.8404 2.00000 21 -19.8194 2.00000 22 -19.8043 2.00000 23 -19.7897 2.00000 24 -19.7880 2.00000 25 -19.6562 2.00000 26 -19.6499 2.00000 27 -19.6439 2.00000 28 -19.6415 2.00000 29 -19.6395 2.00000 30 -19.6121 2.00000 31 -19.5836 2.00000 32 -19.5723 2.00000 33 -19.5510 2.00000 34 -19.5484 2.00000 35 -19.5337 2.00000 36 -19.4887 2.00000 37 -19.3614 2.00000 38 -19.3512 2.00000 39 -19.3180 2.00000 40 -19.2960 2.00000 41 -19.2927 2.00000 42 -19.2889 2.00000 43 -19.2411 2.00000 44 -19.2396 2.00000 45 -19.2312 2.00000 46 -19.2210 2.00000 47 -19.1871 2.00000 48 -19.1705 2.00000 49 -19.1289 2.00000 50 -19.1237 2.00000 51 -18.9180 2.00000 52 -18.8767 2.00000 53 -18.8608 2.00000 54 -18.8490 2.00000 55 -18.8364 2.00000 56 -18.8150 2.00000 57 -18.7994 2.00000 58 -18.7973 2.00000 59 -18.7459 2.00000 60 -18.7329 2.00000 61 -18.6946 2.00000 62 -18.6779 2.00000 63 -13.4714 2.00000 64 -13.4695 2.00000 65 -13.0314 2.00000 66 -13.0286 2.00000 67 -12.9105 2.00000 68 -12.9089 2.00000 69 -12.7701 2.00000 70 -12.7666 2.00000 71 -11.5931 2.00000 72 -11.5918 2.00000 73 -11.5771 2.00000 74 -11.5765 2.00000 75 -11.5428 2.00000 76 -11.5425 2.00000 77 -11.1589 2.00000 78 -11.1495 2.00000 79 -11.1465 2.00000 80 -11.1354 2.00000 81 -11.1224 2.00000 82 -11.1189 2.00000 83 -11.1115 2.00000 84 -11.1042 2.00000 85 -11.0951 2.00000 86 -11.0877 2.00000 87 -11.0716 2.00000 88 -11.0672 2.00000 89 -11.0460 2.00000 90 -11.0434 2.00000 91 -11.0424 2.00000 92 -11.0392 2.00000 93 -11.0303 2.00000 94 -11.0292 2.00000 95 -9.5768 2.00000 96 -9.3969 2.00000 97 -9.3441 2.00000 98 -9.1842 2.00000 99 -8.9632 2.00000 100 -8.7965 2.00000 101 -8.7963 2.00000 102 -8.5741 2.00000 103 -8.0755 2.00000 104 -7.9958 2.00000 105 -7.7979 2.00000 106 -7.7941 2.00000 107 -7.7099 2.00000 108 -7.7061 2.00000 109 -7.6890 2.00000 110 -7.6518 2.00000 111 -7.5718 2.00000 112 -7.5029 2.00000 113 -7.4953 2.00000 114 -7.4841 2.00000 115 -7.4559 2.00000 116 -7.4394 2.00000 117 -7.4310 2.00000 118 -7.3843 2.00000 119 -7.3655 2.00000 120 -7.3383 2.00000 121 -7.2563 2.00000 122 -7.2287 2.00000 123 -7.1867 2.00000 124 -7.1256 2.00000 125 -7.0598 2.00000 126 -6.9986 2.00000 127 -6.9350 2.00000 128 -6.9074 2.00000 129 -6.8619 2.00000 130 -6.7339 2.00000 131 -6.6635 2.00000 132 -6.6539 2.00000 133 -6.6490 2.00000 134 -6.5821 2.00000 135 -6.5737 2.00000 136 -6.5451 2.00000 137 -6.4156 2.00000 138 -6.3868 2.00000 139 -6.2779 2.00000 140 -6.2542 2.00000 141 -6.2450 2.00000 142 -6.1277 2.00000 143 -6.1206 2.00000 144 -6.1007 2.00000 145 -5.9285 2.00000 146 -5.8826 2.00000 147 -5.7074 2.00000 148 -5.6954 2.00000 149 -5.4518 2.00000 150 -5.3558 2.00000 151 -5.2665 2.00000 152 -5.1913 2.00000 153 -5.0261 2.00000 154 -4.9460 2.00000 155 -4.8645 2.00000 156 -4.7861 2.00000 157 -4.7192 2.00000 158 -4.7101 2.00000 159 -4.6960 2.00000 160 -4.6870 2.00000 161 -4.6600 2.00000 162 -4.5643 2.00000 163 -4.5509 2.00000 164 -4.4277 2.00000 165 -4.3723 2.00000 166 -4.3621 2.00000 167 -4.1756 2.00000 168 -4.1355 2.00000 169 -3.9276 2.00000 170 -3.7811 2.00000 171 -3.7755 2.00000 172 -3.7729 2.00000 173 -3.7115 2.00000 174 -3.6850 2.00000 175 -3.5803 2.00000 176 -3.5620 2.00000 177 -3.4936 2.00000 178 -3.4785 2.00000 179 -3.4355 2.00000 180 -3.4183 2.00000 181 -3.3332 2.00000 182 -3.2912 2.00000 183 -3.2544 2.00000 184 -3.2400 2.00000 185 -3.2122 2.00000 186 -3.1821 2.00000 187 -3.1795 2.00000 188 -3.1602 2.00000 189 -3.1113 2.00000 190 -3.1094 2.00000 191 -3.0675 2.00000 192 -3.0602 2.00000 193 -2.9822 2.00000 194 -2.9412 2.00000 195 -2.8969 2.00000 196 -2.8574 2.00000 197 -2.8292 2.00000 198 -2.7905 2.00000 199 -2.7836 2.00000 200 -2.7828 2.00000 201 -2.7243 2.00000 202 -2.7064 2.00000 203 -2.5651 2.00000 204 -2.5323 2.00000 205 -2.5165 2.00000 206 -2.4942 2.00000 207 -2.4903 2.00000 208 -2.4577 2.00000 209 -2.4073 2.00000 210 -2.3518 2.00000 211 -2.3517 2.00000 212 -2.2860 2.00000 213 -2.2789 2.00000 214 -2.2619 2.00000 215 -2.2499 2.00000 216 -2.2427 2.00000 217 -2.1527 2.00000 218 -2.1442 2.00000 219 -2.0229 2.00000 220 -1.9794 2.00000 221 -1.9319 2.00000 222 -1.9310 2.00000 223 -1.8614 2.00000 224 -1.8362 2.00000 225 -1.8277 2.00000 226 -1.7928 2.00000 227 -1.7472 2.00000 228 -1.7017 2.00000 229 -1.6407 2.00000 230 -1.6196 2.00000 231 -1.5788 2.00000 232 -1.5671 2.00000 233 -1.5630 2.00000 234 -1.4972 2.00000 235 -1.4325 2.00000 236 -1.4235 2.00000 237 -1.3734 2.00000 238 -1.3544 2.00000 239 -1.3223 2.00000 240 -1.3136 2.00000 241 -1.3121 2.00000 242 -1.2927 2.00000 243 -1.2898 2.00000 244 -1.2532 2.00000 245 -1.2496 2.00000 246 -1.2099 2.00000 247 -1.2053 2.00000 248 -1.1552 2.00000 249 -1.1298 2.00000 250 -1.1285 2.00000 251 -1.1045 2.00000 252 -1.0575 2.00000 253 -1.0495 2.00000 254 -1.0403 2.00000 255 -0.9999 2.00000 256 -0.9849 2.00000 257 -0.9756 2.00000 258 -0.9589 2.00000 259 -0.9552 2.00000 260 -0.9335 2.00000 261 -0.8994 2.00000 262 -0.8591 2.00000 263 -0.8586 2.00000 264 -0.8575 2.00000 265 -0.8260 2.00000 266 -0.7987 2.00000 267 -0.7867 2.00000 268 -0.7411 2.00000 269 -0.6946 2.00000 270 -0.6898 2.00000 271 -0.6714 2.00000 272 -0.6499 2.00000 273 -0.6434 2.00000 274 -0.6305 2.00000 275 -0.5803 2.00000 276 -0.5630 2.00000 277 -0.5240 2.00000 278 -0.4533 2.00000 279 -0.3821 2.00000 280 -0.3372 2.00000 281 5.2278 0.00000 282 5.3620 0.00000 283 5.4073 0.00000 284 6.0031 0.00000 285 6.4924 0.00000 286 6.6309 0.00000 287 6.8386 0.00000 288 6.8454 0.00000 289 7.0080 0.00000 290 7.1287 0.00000 291 7.1333 0.00000 292 7.1669 0.00000 293 7.1734 0.00000 294 7.3444 0.00000 295 7.3536 0.00000 296 7.3824 0.00000 297 7.4109 0.00000 298 7.4530 0.00000 299 7.5680 0.00000 300 7.5687 0.00000 301 7.5767 0.00000 302 7.6890 0.00000 303 7.7182 0.00000 304 7.7206 0.00000 305 7.7958 0.00000 306 7.8012 0.00000 307 7.8375 0.00000 308 7.8412 0.00000 309 7.8920 0.00000 310 7.9032 0.00000 311 7.9391 0.00000 312 7.9919 0.00000 313 8.0211 0.00000 314 8.0235 0.00000 315 8.1089 0.00000 316 8.1134 0.00000 317 8.1559 0.00000 318 8.1666 0.00000 319 8.1790 0.00000 320 8.2142 0.00000 321 8.2257 0.00000 322 8.2500 0.00000 323 8.3660 0.00000 324 8.4032 0.00000 325 8.4152 0.00000 326 8.4351 0.00000 327 8.4416 0.00000 328 8.4912 0.00000 329 8.5102 0.00000 330 8.5570 0.00000 331 8.5907 0.00000 332 8.6412 0.00000 333 8.6737 0.00000 334 8.7511 0.00000 335 8.7737 0.00000 336 8.7740 0.00000 337 8.7879 0.00000 338 8.8146 0.00000 339 8.8158 0.00000 340 8.8508 0.00000 341 8.8536 0.00000 342 8.9018 0.00000 343 8.9386 0.00000 344 8.9987 0.00000 345 9.0441 0.00000 346 9.0525 0.00000 347 9.0538 0.00000 348 9.0915 0.00000 349 9.1373 0.00000 350 9.2154 0.00000 351 9.2583 0.00000 352 9.2923 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0748 2.00000 2 -28.0748 2.00000 3 -27.6016 2.00000 4 -27.6014 2.00000 5 -27.5509 2.00000 6 -27.5507 2.00000 7 -27.5440 2.00000 8 -27.5440 2.00000 9 -23.5582 2.00000 10 -23.5484 2.00000 11 -23.4850 2.00000 12 -23.4816 2.00000 13 -23.0599 2.00000 14 -23.0547 2.00000 15 -23.0035 2.00000 16 -22.9987 2.00000 17 -19.9871 2.00000 18 -19.9707 2.00000 19 -19.8459 2.00000 20 -19.8421 2.00000 21 -19.8193 2.00000 22 -19.8052 2.00000 23 -19.7880 2.00000 24 -19.7758 2.00000 25 -19.6579 2.00000 26 -19.6508 2.00000 27 -19.6433 2.00000 28 -19.6366 2.00000 29 -19.6305 2.00000 30 -19.6207 2.00000 31 -19.5813 2.00000 32 -19.5683 2.00000 33 -19.5568 2.00000 34 -19.5505 2.00000 35 -19.5409 2.00000 36 -19.4783 2.00000 37 -19.3647 2.00000 38 -19.3470 2.00000 39 -19.3103 2.00000 40 -19.3064 2.00000 41 -19.2887 2.00000 42 -19.2880 2.00000 43 -19.2470 2.00000 44 -19.2401 2.00000 45 -19.2328 2.00000 46 -19.2003 2.00000 47 -19.1816 2.00000 48 -19.1757 2.00000 49 -19.1390 2.00000 50 -19.1268 2.00000 51 -18.9184 2.00000 52 -18.8765 2.00000 53 -18.8628 2.00000 54 -18.8499 2.00000 55 -18.8366 2.00000 56 -18.8164 2.00000 57 -18.8008 2.00000 58 -18.7992 2.00000 59 -18.7454 2.00000 60 -18.7322 2.00000 61 -18.6939 2.00000 62 -18.6778 2.00000 63 -13.4748 2.00000 64 -13.4744 2.00000 65 -13.0235 2.00000 66 -13.0208 2.00000 67 -12.9121 2.00000 68 -12.9090 2.00000 69 -12.7703 2.00000 70 -12.7659 2.00000 71 -11.5932 2.00000 72 -11.5927 2.00000 73 -11.5780 2.00000 74 -11.5762 2.00000 75 -11.5443 2.00000 76 -11.5436 2.00000 77 -11.1603 2.00000 78 -11.1503 2.00000 79 -11.1468 2.00000 80 -11.1364 2.00000 81 -11.1228 2.00000 82 -11.1174 2.00000 83 -11.1124 2.00000 84 -11.1040 2.00000 85 -11.0945 2.00000 86 -11.0880 2.00000 87 -11.0715 2.00000 88 -11.0678 2.00000 89 -11.0443 2.00000 90 -11.0438 2.00000 91 -11.0433 2.00000 92 -11.0400 2.00000 93 -11.0307 2.00000 94 -11.0295 2.00000 95 -9.5535 2.00000 96 -9.3598 2.00000 97 -9.3192 2.00000 98 -9.1393 2.00000 99 -9.0191 2.00000 100 -8.8174 2.00000 101 -8.8147 2.00000 102 -8.6677 2.00000 103 -8.0492 2.00000 104 -8.0019 2.00000 105 -7.8109 2.00000 106 -7.7611 2.00000 107 -7.7398 2.00000 108 -7.7363 2.00000 109 -7.6940 2.00000 110 -7.6643 2.00000 111 -7.5512 2.00000 112 -7.5303 2.00000 113 -7.5252 2.00000 114 -7.4889 2.00000 115 -7.4469 2.00000 116 -7.4414 2.00000 117 -7.4281 2.00000 118 -7.3771 2.00000 119 -7.3455 2.00000 120 -7.2958 2.00000 121 -7.2927 2.00000 122 -7.2548 2.00000 123 -7.1287 2.00000 124 -7.1128 2.00000 125 -7.0440 2.00000 126 -6.9514 2.00000 127 -6.9470 2.00000 128 -6.9453 2.00000 129 -6.7638 2.00000 130 -6.7448 2.00000 131 -6.6706 2.00000 132 -6.6520 2.00000 133 -6.6392 2.00000 134 -6.6177 2.00000 135 -6.5879 2.00000 136 -6.5074 2.00000 137 -6.4475 2.00000 138 -6.3456 2.00000 139 -6.2816 2.00000 140 -6.2592 2.00000 141 -6.2416 2.00000 142 -6.1657 2.00000 143 -6.1468 2.00000 144 -6.0823 2.00000 145 -5.9153 2.00000 146 -5.8983 2.00000 147 -5.7311 2.00000 148 -5.6739 2.00000 149 -5.4279 2.00000 150 -5.3678 2.00000 151 -5.1935 2.00000 152 -5.1827 2.00000 153 -5.0494 2.00000 154 -4.9596 2.00000 155 -4.9186 2.00000 156 -4.7918 2.00000 157 -4.7652 2.00000 158 -4.7618 2.00000 159 -4.6745 2.00000 160 -4.6393 2.00000 161 -4.6239 2.00000 162 -4.5938 2.00000 163 -4.5275 2.00000 164 -4.4256 2.00000 165 -4.3344 2.00000 166 -4.2905 2.00000 167 -4.2498 2.00000 168 -4.2177 2.00000 169 -3.8803 2.00000 170 -3.8613 2.00000 171 -3.8117 2.00000 172 -3.7635 2.00000 173 -3.6717 2.00000 174 -3.6569 2.00000 175 -3.5940 2.00000 176 -3.5412 2.00000 177 -3.4169 2.00000 178 -3.3772 2.00000 179 -3.3346 2.00000 180 -3.3321 2.00000 181 -3.2806 2.00000 182 -3.2747 2.00000 183 -3.2525 2.00000 184 -3.2316 2.00000 185 -3.2078 2.00000 186 -3.1887 2.00000 187 -3.1742 2.00000 188 -3.1720 2.00000 189 -3.1550 2.00000 190 -3.1468 2.00000 191 -3.0699 2.00000 192 -3.0661 2.00000 193 -3.0238 2.00000 194 -3.0171 2.00000 195 -2.9036 2.00000 196 -2.8752 2.00000 197 -2.8656 2.00000 198 -2.8469 2.00000 199 -2.8310 2.00000 200 -2.7728 2.00000 201 -2.7342 2.00000 202 -2.6871 2.00000 203 -2.5828 2.00000 204 -2.5813 2.00000 205 -2.5781 2.00000 206 -2.5698 2.00000 207 -2.4926 2.00000 208 -2.4869 2.00000 209 -2.3742 2.00000 210 -2.3587 2.00000 211 -2.3101 2.00000 212 -2.2998 2.00000 213 -2.2727 2.00000 214 -2.2474 2.00000 215 -2.2455 2.00000 216 -2.2168 2.00000 217 -2.1845 2.00000 218 -2.0961 2.00000 219 -1.9944 2.00000 220 -1.9552 2.00000 221 -1.8832 2.00000 222 -1.8690 2.00000 223 -1.8501 2.00000 224 -1.8159 2.00000 225 -1.7956 2.00000 226 -1.7780 2.00000 227 -1.7543 2.00000 228 -1.7494 2.00000 229 -1.6075 2.00000 230 -1.6010 2.00000 231 -1.5891 2.00000 232 -1.5750 2.00000 233 -1.5540 2.00000 234 -1.5240 2.00000 235 -1.4349 2.00000 236 -1.4186 2.00000 237 -1.4141 2.00000 238 -1.3556 2.00000 239 -1.3389 2.00000 240 -1.2966 2.00000 241 -1.2916 2.00000 242 -1.2791 2.00000 243 -1.2685 2.00000 244 -1.2647 2.00000 245 -1.2592 2.00000 246 -1.2022 2.00000 247 -1.1987 2.00000 248 -1.1791 2.00000 249 -1.1320 2.00000 250 -1.1205 2.00000 251 -1.0633 2.00000 252 -1.0581 2.00000 253 -1.0570 2.00000 254 -1.0542 2.00000 255 -1.0148 2.00000 256 -0.9891 2.00000 257 -0.9816 2.00000 258 -0.9738 2.00000 259 -0.9474 2.00000 260 -0.9355 2.00000 261 -0.8955 2.00000 262 -0.8946 2.00000 263 -0.8934 2.00000 264 -0.8932 2.00000 265 -0.8378 2.00000 266 -0.8300 2.00000 267 -0.7951 2.00000 268 -0.7472 2.00000 269 -0.7353 2.00000 270 -0.6847 2.00000 271 -0.6815 2.00000 272 -0.6560 2.00000 273 -0.6355 2.00000 274 -0.6186 2.00000 275 -0.5782 2.00000 276 -0.5560 2.00000 277 -0.4960 2.00000 278 -0.4750 2.00000 279 -0.3784 2.00000 280 -0.3378 2.00000 281 5.2015 0.00000 282 5.4588 0.00000 283 6.2049 0.00000 284 6.2340 0.00000 285 6.3304 0.00000 286 6.3429 0.00000 287 6.6319 0.00000 288 6.7041 0.00000 289 6.8075 0.00000 290 6.8433 0.00000 291 7.0489 0.00000 292 7.1266 0.00000 293 7.1286 0.00000 294 7.1408 0.00000 295 7.1915 0.00000 296 7.2708 0.00000 297 7.3286 0.00000 298 7.3985 0.00000 299 7.5060 0.00000 300 7.6035 0.00000 301 7.6099 0.00000 302 7.6213 0.00000 303 7.7143 0.00000 304 7.7383 0.00000 305 7.7838 0.00000 306 7.8649 0.00000 307 7.8814 0.00000 308 7.9355 0.00000 309 7.9645 0.00000 310 7.9997 0.00000 311 8.0122 0.00000 312 8.0383 0.00000 313 8.0583 0.00000 314 8.0724 0.00000 315 8.1029 0.00000 316 8.1069 0.00000 317 8.1923 0.00000 318 8.2156 0.00000 319 8.2422 0.00000 320 8.2569 0.00000 321 8.2900 0.00000 322 8.2974 0.00000 323 8.3419 0.00000 324 8.3547 0.00000 325 8.4769 0.00000 326 8.4782 0.00000 327 8.5410 0.00000 328 8.5461 0.00000 329 8.5601 0.00000 330 8.5899 0.00000 331 8.6502 0.00000 332 8.6950 0.00000 333 8.7289 0.00000 334 8.7415 0.00000 335 8.7480 0.00000 336 8.7585 0.00000 337 8.8180 0.00000 338 8.8733 0.00000 339 8.9107 0.00000 340 8.9476 0.00000 341 8.9678 0.00000 342 8.9739 0.00000 343 8.9993 0.00000 344 9.0173 0.00000 345 9.0173 0.00000 346 9.1214 0.00000 347 9.1371 0.00000 348 9.1589 0.00000 349 9.1680 0.00000 350 9.2035 0.00000 351 9.2091 0.00000 352 9.2309 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0748 2.00000 2 -28.0748 2.00000 3 -27.6015 2.00000 4 -27.6015 2.00000 5 -27.5508 2.00000 6 -27.5508 2.00000 7 -27.5440 2.00000 8 -27.5440 2.00000 9 -23.5575 2.00000 10 -23.5492 2.00000 11 -23.4859 2.00000 12 -23.4807 2.00000 13 -23.0605 2.00000 14 -23.0542 2.00000 15 -23.0029 2.00000 16 -22.9994 2.00000 17 -19.9853 2.00000 18 -19.9729 2.00000 19 -19.8448 2.00000 20 -19.8396 2.00000 21 -19.8250 2.00000 22 -19.8025 2.00000 23 -19.7845 2.00000 24 -19.7811 2.00000 25 -19.6544 2.00000 26 -19.6516 2.00000 27 -19.6415 2.00000 28 -19.6402 2.00000 29 -19.6311 2.00000 30 -19.6193 2.00000 31 -19.5877 2.00000 32 -19.5684 2.00000 33 -19.5535 2.00000 34 -19.5491 2.00000 35 -19.5424 2.00000 36 -19.4780 2.00000 37 -19.3626 2.00000 38 -19.3489 2.00000 39 -19.3132 2.00000 40 -19.3015 2.00000 41 -19.2907 2.00000 42 -19.2880 2.00000 43 -19.2434 2.00000 44 -19.2388 2.00000 45 -19.2366 2.00000 46 -19.2062 2.00000 47 -19.1825 2.00000 48 -19.1697 2.00000 49 -19.1357 2.00000 50 -19.1306 2.00000 51 -18.9192 2.00000 52 -18.8763 2.00000 53 -18.8629 2.00000 54 -18.8503 2.00000 55 -18.8369 2.00000 56 -18.8157 2.00000 57 -18.8003 2.00000 58 -18.7994 2.00000 59 -18.7456 2.00000 60 -18.7324 2.00000 61 -18.6941 2.00000 62 -18.6778 2.00000 63 -13.4750 2.00000 64 -13.4742 2.00000 65 -13.0232 2.00000 66 -13.0209 2.00000 67 -12.9108 2.00000 68 -12.9103 2.00000 69 -12.7681 2.00000 70 -12.7679 2.00000 71 -11.5934 2.00000 72 -11.5929 2.00000 73 -11.5775 2.00000 74 -11.5767 2.00000 75 -11.5440 2.00000 76 -11.5438 2.00000 77 -11.1571 2.00000 78 -11.1569 2.00000 79 -11.1412 2.00000 80 -11.1408 2.00000 81 -11.1153 2.00000 82 -11.1152 2.00000 83 -11.1140 2.00000 84 -11.1135 2.00000 85 -11.0896 2.00000 86 -11.0893 2.00000 87 -11.0700 2.00000 88 -11.0698 2.00000 89 -11.0440 2.00000 90 -11.0439 2.00000 91 -11.0421 2.00000 92 -11.0420 2.00000 93 -11.0301 2.00000 94 -11.0298 2.00000 95 -9.5528 2.00000 96 -9.3602 2.00000 97 -9.3192 2.00000 98 -9.1408 2.00000 99 -9.0103 2.00000 100 -8.8286 2.00000 101 -8.8148 2.00000 102 -8.6642 2.00000 103 -8.0340 2.00000 104 -8.0136 2.00000 105 -7.8045 2.00000 106 -7.7747 2.00000 107 -7.7508 2.00000 108 -7.7201 2.00000 109 -7.6849 2.00000 110 -7.6224 2.00000 111 -7.6182 2.00000 112 -7.5480 2.00000 113 -7.5114 2.00000 114 -7.5009 2.00000 115 -7.4563 2.00000 116 -7.4044 2.00000 117 -7.3987 2.00000 118 -7.3971 2.00000 119 -7.3513 2.00000 120 -7.3200 2.00000 121 -7.2689 2.00000 122 -7.2425 2.00000 123 -7.1363 2.00000 124 -7.1092 2.00000 125 -7.0701 2.00000 126 -6.9371 2.00000 127 -6.9344 2.00000 128 -6.9180 2.00000 129 -6.8116 2.00000 130 -6.7469 2.00000 131 -6.6989 2.00000 132 -6.6677 2.00000 133 -6.6296 2.00000 134 -6.5922 2.00000 135 -6.5745 2.00000 136 -6.5181 2.00000 137 -6.4277 2.00000 138 -6.3174 2.00000 139 -6.3061 2.00000 140 -6.2559 2.00000 141 -6.2458 2.00000 142 -6.1645 2.00000 143 -6.1559 2.00000 144 -6.0818 2.00000 145 -5.9156 2.00000 146 -5.8974 2.00000 147 -5.7134 2.00000 148 -5.6938 2.00000 149 -5.4019 2.00000 150 -5.3761 2.00000 151 -5.2124 2.00000 152 -5.1922 2.00000 153 -5.0186 2.00000 154 -5.0105 2.00000 155 -4.8494 2.00000 156 -4.8161 2.00000 157 -4.7506 2.00000 158 -4.7267 2.00000 159 -4.7176 2.00000 160 -4.6582 2.00000 161 -4.6207 2.00000 162 -4.5892 2.00000 163 -4.4893 2.00000 164 -4.4774 2.00000 165 -4.3334 2.00000 166 -4.2974 2.00000 167 -4.2578 2.00000 168 -4.2096 2.00000 169 -3.8899 2.00000 170 -3.8587 2.00000 171 -3.8150 2.00000 172 -3.7546 2.00000 173 -3.6644 2.00000 174 -3.6630 2.00000 175 -3.5883 2.00000 176 -3.5332 2.00000 177 -3.4037 2.00000 178 -3.3976 2.00000 179 -3.3348 2.00000 180 -3.3293 2.00000 181 -3.3089 2.00000 182 -3.2683 2.00000 183 -3.2609 2.00000 184 -3.2301 2.00000 185 -3.2256 2.00000 186 -3.1809 2.00000 187 -3.1781 2.00000 188 -3.1506 2.00000 189 -3.1286 2.00000 190 -3.1278 2.00000 191 -3.0863 2.00000 192 -3.0467 2.00000 193 -3.0303 2.00000 194 -3.0204 2.00000 195 -2.9020 2.00000 196 -2.8621 2.00000 197 -2.8479 2.00000 198 -2.8444 2.00000 199 -2.8004 2.00000 200 -2.7900 2.00000 201 -2.7398 2.00000 202 -2.7360 2.00000 203 -2.5923 2.00000 204 -2.5892 2.00000 205 -2.5751 2.00000 206 -2.5649 2.00000 207 -2.4919 2.00000 208 -2.4850 2.00000 209 -2.3597 2.00000 210 -2.3220 2.00000 211 -2.3138 2.00000 212 -2.3101 2.00000 213 -2.2820 2.00000 214 -2.2638 2.00000 215 -2.2311 2.00000 216 -2.2309 2.00000 217 -2.1826 2.00000 218 -2.1130 2.00000 219 -2.0001 2.00000 220 -1.9569 2.00000 221 -1.8779 2.00000 222 -1.8641 2.00000 223 -1.8565 2.00000 224 -1.8172 2.00000 225 -1.7907 2.00000 226 -1.7772 2.00000 227 -1.7695 2.00000 228 -1.7544 2.00000 229 -1.6165 2.00000 230 -1.6043 2.00000 231 -1.5877 2.00000 232 -1.5700 2.00000 233 -1.5211 2.00000 234 -1.5208 2.00000 235 -1.4497 2.00000 236 -1.4125 2.00000 237 -1.4094 2.00000 238 -1.3636 2.00000 239 -1.3355 2.00000 240 -1.3016 2.00000 241 -1.2856 2.00000 242 -1.2716 2.00000 243 -1.2699 2.00000 244 -1.2614 2.00000 245 -1.2576 2.00000 246 -1.2250 2.00000 247 -1.1847 2.00000 248 -1.1720 2.00000 249 -1.1552 2.00000 250 -1.1056 2.00000 251 -1.0848 2.00000 252 -1.0825 2.00000 253 -1.0452 2.00000 254 -1.0331 2.00000 255 -1.0191 2.00000 256 -0.9895 2.00000 257 -0.9788 2.00000 258 -0.9611 2.00000 259 -0.9526 2.00000 260 -0.9394 2.00000 261 -0.9019 2.00000 262 -0.8988 2.00000 263 -0.8927 2.00000 264 -0.8843 2.00000 265 -0.8199 2.00000 266 -0.8181 2.00000 267 -0.7926 2.00000 268 -0.7413 2.00000 269 -0.7315 2.00000 270 -0.6849 2.00000 271 -0.6823 2.00000 272 -0.6531 2.00000 273 -0.6447 2.00000 274 -0.6352 2.00000 275 -0.5754 2.00000 276 -0.5662 2.00000 277 -0.5402 2.00000 278 -0.4096 2.00000 279 -0.3830 2.00000 280 -0.3634 2.00000 281 5.3921 0.00000 282 5.6637 0.00000 283 5.7606 0.00000 284 5.8853 0.00000 285 6.4209 0.00000 286 6.4518 0.00000 287 6.5776 0.00000 288 6.6550 0.00000 289 6.8353 0.00000 290 6.9112 0.00000 291 7.0696 0.00000 292 7.1254 0.00000 293 7.1664 0.00000 294 7.2170 0.00000 295 7.2387 0.00000 296 7.4002 0.00000 297 7.4173 0.00000 298 7.4781 0.00000 299 7.4960 0.00000 300 7.5809 0.00000 301 7.5891 0.00000 302 7.6549 0.00000 303 7.7003 0.00000 304 7.7758 0.00000 305 7.8367 0.00000 306 7.8440 0.00000 307 7.8649 0.00000 308 7.8672 0.00000 309 7.9335 0.00000 310 7.9521 0.00000 311 7.9702 0.00000 312 7.9774 0.00000 313 8.0538 0.00000 314 8.0787 0.00000 315 8.1022 0.00000 316 8.1136 0.00000 317 8.1391 0.00000 318 8.1455 0.00000 319 8.2517 0.00000 320 8.2518 0.00000 321 8.3436 0.00000 322 8.3542 0.00000 323 8.3768 0.00000 324 8.3839 0.00000 325 8.4103 0.00000 326 8.4632 0.00000 327 8.5036 0.00000 328 8.5257 0.00000 329 8.5665 0.00000 330 8.5872 0.00000 331 8.6069 0.00000 332 8.6345 0.00000 333 8.6682 0.00000 334 8.7284 0.00000 335 8.7567 0.00000 336 8.7670 0.00000 337 8.8254 0.00000 338 8.8509 0.00000 339 8.9300 0.00000 340 8.9391 0.00000 341 8.9445 0.00000 342 8.9956 0.00000 343 9.0160 0.00000 344 9.0246 0.00000 345 9.0809 0.00000 346 9.0945 0.00000 347 9.1308 0.00000 348 9.1309 0.00000 349 9.1951 0.00000 350 9.2218 0.00000 351 9.2258 0.00000 352 9.2565 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0748 2.00000 2 -28.0748 2.00000 3 -27.6016 2.00000 4 -27.6014 2.00000 5 -27.5509 2.00000 6 -27.5507 2.00000 7 -27.5440 2.00000 8 -27.5440 2.00000 9 -23.5567 2.00000 10 -23.5500 2.00000 11 -23.4868 2.00000 12 -23.4800 2.00000 13 -23.0611 2.00000 14 -23.0535 2.00000 15 -23.0024 2.00000 16 -23.0000 2.00000 17 -19.9886 2.00000 18 -19.9691 2.00000 19 -19.8438 2.00000 20 -19.8417 2.00000 21 -19.8222 2.00000 22 -19.8000 2.00000 23 -19.7868 2.00000 24 -19.7838 2.00000 25 -19.6550 2.00000 26 -19.6485 2.00000 27 -19.6422 2.00000 28 -19.6402 2.00000 29 -19.6355 2.00000 30 -19.6187 2.00000 31 -19.5857 2.00000 32 -19.5684 2.00000 33 -19.5497 2.00000 34 -19.5495 2.00000 35 -19.5469 2.00000 36 -19.4776 2.00000 37 -19.3592 2.00000 38 -19.3506 2.00000 39 -19.3176 2.00000 40 -19.2963 2.00000 41 -19.2925 2.00000 42 -19.2880 2.00000 43 -19.2427 2.00000 44 -19.2388 2.00000 45 -19.2337 2.00000 46 -19.2142 2.00000 47 -19.1828 2.00000 48 -19.1634 2.00000 49 -19.1345 2.00000 50 -19.1339 2.00000 51 -18.9184 2.00000 52 -18.8774 2.00000 53 -18.8628 2.00000 54 -18.8508 2.00000 55 -18.8372 2.00000 56 -18.8150 2.00000 57 -18.7998 2.00000 58 -18.7994 2.00000 59 -18.7455 2.00000 60 -18.7325 2.00000 61 -18.6943 2.00000 62 -18.6778 2.00000 63 -13.4756 2.00000 64 -13.4736 2.00000 65 -13.0229 2.00000 66 -13.0211 2.00000 67 -12.9115 2.00000 68 -12.9095 2.00000 69 -12.7702 2.00000 70 -12.7657 2.00000 71 -11.5937 2.00000 72 -11.5929 2.00000 73 -11.5788 2.00000 74 -11.5754 2.00000 75 -11.5441 2.00000 76 -11.5438 2.00000 77 -11.1600 2.00000 78 -11.1506 2.00000 79 -11.1472 2.00000 80 -11.1359 2.00000 81 -11.1222 2.00000 82 -11.1183 2.00000 83 -11.1118 2.00000 84 -11.1055 2.00000 85 -11.0954 2.00000 86 -11.0876 2.00000 87 -11.0717 2.00000 88 -11.0674 2.00000 89 -11.0447 2.00000 90 -11.0446 2.00000 91 -11.0430 2.00000 92 -11.0396 2.00000 93 -11.0305 2.00000 94 -11.0292 2.00000 95 -9.5504 2.00000 96 -9.3626 2.00000 97 -9.3184 2.00000 98 -9.1431 2.00000 99 -9.0030 2.00000 100 -8.8298 2.00000 101 -8.8245 2.00000 102 -8.6594 2.00000 103 -8.0459 2.00000 104 -7.9880 2.00000 105 -7.8036 2.00000 106 -7.8030 2.00000 107 -7.7445 2.00000 108 -7.7145 2.00000 109 -7.6838 2.00000 110 -7.6595 2.00000 111 -7.5591 2.00000 112 -7.5379 2.00000 113 -7.5114 2.00000 114 -7.5037 2.00000 115 -7.4584 2.00000 116 -7.4365 2.00000 117 -7.4001 2.00000 118 -7.3916 2.00000 119 -7.3636 2.00000 120 -7.3156 2.00000 121 -7.2762 2.00000 122 -7.2124 2.00000 123 -7.1594 2.00000 124 -7.1189 2.00000 125 -7.0385 2.00000 126 -6.9369 2.00000 127 -6.9274 2.00000 128 -6.9197 2.00000 129 -6.8335 2.00000 130 -6.7526 2.00000 131 -6.6858 2.00000 132 -6.6674 2.00000 133 -6.6558 2.00000 134 -6.6087 2.00000 135 -6.5495 2.00000 136 -6.5091 2.00000 137 -6.4192 2.00000 138 -6.3188 2.00000 139 -6.3016 2.00000 140 -6.2549 2.00000 141 -6.2449 2.00000 142 -6.1912 2.00000 143 -6.1368 2.00000 144 -6.0801 2.00000 145 -5.9328 2.00000 146 -5.8739 2.00000 147 -5.7192 2.00000 148 -5.7015 2.00000 149 -5.4169 2.00000 150 -5.3238 2.00000 151 -5.2443 2.00000 152 -5.1877 2.00000 153 -5.0460 2.00000 154 -4.9969 2.00000 155 -4.8878 2.00000 156 -4.7706 2.00000 157 -4.7331 2.00000 158 -4.7167 2.00000 159 -4.6914 2.00000 160 -4.6913 2.00000 161 -4.6262 2.00000 162 -4.5833 2.00000 163 -4.5414 2.00000 164 -4.4545 2.00000 165 -4.3246 2.00000 166 -4.3068 2.00000 167 -4.2573 2.00000 168 -4.2125 2.00000 169 -3.8930 2.00000 170 -3.8538 2.00000 171 -3.8227 2.00000 172 -3.7506 2.00000 173 -3.6724 2.00000 174 -3.6664 2.00000 175 -3.5449 2.00000 176 -3.5284 2.00000 177 -3.4238 2.00000 178 -3.4020 2.00000 179 -3.3348 2.00000 180 -3.3033 2.00000 181 -3.3029 2.00000 182 -3.2978 2.00000 183 -3.2695 2.00000 184 -3.2321 2.00000 185 -3.2154 2.00000 186 -3.1820 2.00000 187 -3.1547 2.00000 188 -3.1364 2.00000 189 -3.1234 2.00000 190 -3.1213 2.00000 191 -3.0909 2.00000 192 -3.0761 2.00000 193 -3.0528 2.00000 194 -3.0197 2.00000 195 -2.9046 2.00000 196 -2.8997 2.00000 197 -2.8450 2.00000 198 -2.8022 2.00000 199 -2.7806 2.00000 200 -2.7755 2.00000 201 -2.7412 2.00000 202 -2.7404 2.00000 203 -2.6029 2.00000 204 -2.5917 2.00000 205 -2.5760 2.00000 206 -2.5596 2.00000 207 -2.4812 2.00000 208 -2.4758 2.00000 209 -2.4018 2.00000 210 -2.3227 2.00000 211 -2.3065 2.00000 212 -2.2888 2.00000 213 -2.2830 2.00000 214 -2.2669 2.00000 215 -2.2541 2.00000 216 -2.2107 2.00000 217 -2.1666 2.00000 218 -2.1288 2.00000 219 -2.0082 2.00000 220 -1.9509 2.00000 221 -1.8790 2.00000 222 -1.8664 2.00000 223 -1.8534 2.00000 224 -1.8468 2.00000 225 -1.7853 2.00000 226 -1.7784 2.00000 227 -1.7780 2.00000 228 -1.7555 2.00000 229 -1.6078 2.00000 230 -1.5895 2.00000 231 -1.5892 2.00000 232 -1.5815 2.00000 233 -1.5232 2.00000 234 -1.5026 2.00000 235 -1.4278 2.00000 236 -1.4252 2.00000 237 -1.4004 2.00000 238 -1.3454 2.00000 239 -1.3417 2.00000 240 -1.3136 2.00000 241 -1.3049 2.00000 242 -1.2981 2.00000 243 -1.2950 2.00000 244 -1.2886 2.00000 245 -1.2426 2.00000 246 -1.2315 2.00000 247 -1.1965 2.00000 248 -1.1663 2.00000 249 -1.1227 2.00000 250 -1.1042 2.00000 251 -1.0664 2.00000 252 -1.0599 2.00000 253 -1.0570 2.00000 254 -1.0313 2.00000 255 -0.9917 2.00000 256 -0.9863 2.00000 257 -0.9635 2.00000 258 -0.9517 2.00000 259 -0.9501 2.00000 260 -0.9329 2.00000 261 -0.9271 2.00000 262 -0.9225 2.00000 263 -0.9039 2.00000 264 -0.8939 2.00000 265 -0.8284 2.00000 266 -0.7976 2.00000 267 -0.7892 2.00000 268 -0.7375 2.00000 269 -0.7187 2.00000 270 -0.6944 2.00000 271 -0.6812 2.00000 272 -0.6558 2.00000 273 -0.6512 2.00000 274 -0.6337 2.00000 275 -0.5845 2.00000 276 -0.5592 2.00000 277 -0.5375 2.00000 278 -0.4523 2.00000 279 -0.3718 2.00000 280 -0.3386 2.00000 281 5.4913 0.00000 282 5.6964 0.00000 283 5.9060 0.00000 284 5.9095 0.00000 285 6.1119 0.00000 286 6.2039 0.00000 287 6.3686 0.00000 288 6.7652 0.00000 289 6.9579 0.00000 290 6.9605 0.00000 291 7.1456 0.00000 292 7.1558 0.00000 293 7.2164 0.00000 294 7.2346 0.00000 295 7.3451 0.00000 296 7.3782 0.00000 297 7.4432 0.00000 298 7.4454 0.00000 299 7.5650 0.00000 300 7.5690 0.00000 301 7.6568 0.00000 302 7.6569 0.00000 303 7.7189 0.00000 304 7.7793 0.00000 305 7.7795 0.00000 306 7.7836 0.00000 307 7.8570 0.00000 308 7.8802 0.00000 309 7.9096 0.00000 310 7.9512 0.00000 311 7.9786 0.00000 312 8.0052 0.00000 313 8.0241 0.00000 314 8.0662 0.00000 315 8.1264 0.00000 316 8.1415 0.00000 317 8.1551 0.00000 318 8.1929 0.00000 319 8.1946 0.00000 320 8.2517 0.00000 321 8.2677 0.00000 322 8.2913 0.00000 323 8.3376 0.00000 324 8.3778 0.00000 325 8.4017 0.00000 326 8.4150 0.00000 327 8.5037 0.00000 328 8.5281 0.00000 329 8.5489 0.00000 330 8.6679 0.00000 331 8.6825 0.00000 332 8.6931 0.00000 333 8.7102 0.00000 334 8.7396 0.00000 335 8.7430 0.00000 336 8.8181 0.00000 337 8.8273 0.00000 338 8.8274 0.00000 339 8.8867 0.00000 340 8.9410 0.00000 341 8.9573 0.00000 342 8.9676 0.00000 343 8.9939 0.00000 344 9.0278 0.00000 345 9.0540 0.00000 346 9.0719 0.00000 347 9.1334 0.00000 348 9.1814 0.00000 349 9.2025 0.00000 350 9.2086 0.00000 351 9.2392 0.00000 352 9.2556 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.720 0.132 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.132 -2.148 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.749 -0.000 -0.000 -16.503 -0.000 -0.000 -0.001 -0.001 -0.000 -16.751 0.001 -0.000 -16.504 0.001 -0.001 -0.002 -0.000 0.001 -16.751 -0.000 0.001 -16.505 -0.000 -0.000 -16.503 -0.000 -0.000 -16.253 -0.000 -0.000 -0.001 -0.001 -0.000 -16.504 0.001 -0.000 -16.254 0.001 -0.001 -0.002 -0.000 0.001 -16.505 -0.000 0.001 -16.255 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.026 0.000 0.020 0.027 0.000 0.000 0.000 -0.000 0.001 -0.006 0.220 0.000 0.090 0.029 0.000 -0.078 -0.014 0.000 0.000 0.002 -0.000 -0.001 0.000 0.000 3.349 0.000 0.000 -1.324 0.000 0.000 0.033 0.012 0.000 0.000 0.000 -0.019 0.090 0.000 3.296 0.006 0.000 -1.291 0.001 0.000 0.000 0.035 -0.016 -0.009 -0.026 0.029 0.000 0.006 3.235 0.000 0.001 -1.232 0.000 0.000 -0.023 -0.012 -0.003 0.000 0.000 -1.324 0.000 0.000 1.310 0.000 0.000 -0.026 -0.011 0.000 0.000 0.000 0.020 -0.078 0.000 -1.291 0.001 0.000 1.296 -0.008 0.000 0.000 -0.029 0.016 0.008 0.027 -0.014 0.000 0.001 -1.232 0.000 -0.008 1.239 0.000 0.000 0.018 0.012 0.005 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.012 0.000 0.000 -0.011 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.002 0.000 0.035 -0.023 0.000 -0.029 0.018 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.000 0.000 -0.016 -0.012 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.009 -0.003 0.000 0.008 0.005 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2987439 Edisp (eV): -12.59970 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.06001 1157.06001 1157.06001 Ewald -5227.57446 -8222.70327 -7450.27795 0.00000 -0.00000 424.86112 Hartree 5984.19356 3896.77183 4286.68875 -0.00001 0.00006 285.64974 E(xc) -2509.69630 -2513.90290 -2511.83920 0.00013 0.00002 1.20467 Local -9039.30174 -4147.51613 -5154.23937 0.00174 -0.00006 -682.77606 n-local -688.20153 -695.96553 -690.67178 -0.01483 0.00033 -1.17512 augment 157.19593 169.06058 157.81155 -0.00124 0.00011 -1.17785 Kinetic 10179.86940 10371.90191 10219.06267 0.06216 -0.00025 -26.63540 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.74913 -14.45849 -13.64441 -0.00000 0.00000 0.32720 ------------------------------------------------------------------------------------- Total -0.20426 0.24801 -0.04973 0.00000 0.00000 0.27829 in kB -0.21929 0.26626 -0.05339 0.00000 0.00000 0.29877 external pressure = -0.00 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.35 direct lattice vectors reciprocal lattice vectors 19.703826004 0.000000000 -0.096549028 0.050774110 -0.062402762 0.004601133 9.851913002 8.012465855 -0.048274514 0.000000000 0.124805524 0.000000000 -0.856974451 0.000000000 9.456825901 0.000518376 0.000000000 0.105790700 length of vectors 19.704062548 12.698902681 9.495575882 0.080580925 0.124805524 0.105791970 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.401E-05 0.558E+02 0.131E+03 -.169E-11 -.564E+02 0.626E+00 0.000E+00 0.539E+00 0.319E-02 0.167E-06 0.137E-02 0.132E+03 -.401E-05 -.558E+02 -.131E+03 0.370E-11 0.564E+02 -.626E+00 0.000E+00 -.539E+00 -.319E-02 -.167E-06 -.137E-02 -.132E+03 -.465E-05 0.508E+02 0.131E+03 0.910E-11 -.514E+02 0.105E+01 0.000E+00 0.578E+00 -.326E-02 -.984E-07 0.238E-02 0.132E+03 0.465E-05 -.508E+02 -.131E+03 -.281E-11 0.514E+02 -.105E+01 0.000E+00 -.578E+00 0.326E-02 0.984E-07 -.238E-02 -.322E+02 -.766E+02 -.650E+02 0.318E+02 0.759E+02 0.657E+02 0.435E+00 0.627E+00 -.541E+00 -.175E-02 -.165E-02 -.412E-02 0.322E+02 -.766E+02 0.650E+02 -.318E+02 0.759E+02 -.657E+02 -.435E+00 0.627E+00 0.541E+00 0.175E-02 -.165E-02 0.412E-02 0.322E+02 0.766E+02 0.650E+02 -.318E+02 -.759E+02 -.657E+02 -.435E+00 -.627E+00 0.541E+00 0.175E-02 0.165E-02 0.412E-02 -.322E+02 0.766E+02 -.650E+02 0.318E+02 -.759E+02 0.657E+02 0.435E+00 -.627E+00 -.541E+00 -.175E-02 0.165E-02 -.412E-02 -.747E-12 0.990E-14 -.201E-11 0.274E-12 -.139E-11 -.112E-12 -.263E-26 0.000E+00 0.000E+00 0.862E-13 0.332E-12 -.115E-11 -.283E-13 0.208E-12 0.438E-13 0.973E-12 -.247E-11 -.480E-12 0.189E-27 0.000E+00 -.202E-27 -.529E-12 0.386E-12 0.541E-13 -.474E-13 -.594E-13 -.141E-13 -.781E-12 -.274E-12 -.226E-12 0.000E+00 0.000E+00 0.162E-26 -.151E-12 -.309E-12 -.126E-11 -.406E-12 -.370E-12 0.189E-11 -.225E-11 0.323E-12 -.307E-12 0.000E+00 0.000E+00 0.000E+00 -.837E-13 0.199E-12 -.612E-13 -.210E+01 0.375E+01 0.753E+01 0.204E+01 -.370E+01 -.823E+01 0.328E-01 -.251E-01 0.690E+00 -.382E-03 -.242E-03 0.846E-03 0.210E+01 0.375E+01 -.753E+01 -.204E+01 -.370E+01 0.823E+01 -.328E-01 -.251E-01 -.690E+00 0.382E-03 -.242E-03 -.846E-03 0.210E+01 -.375E+01 -.753E+01 -.204E+01 0.370E+01 0.823E+01 -.328E-01 0.251E-01 -.690E+00 0.382E-03 0.242E-03 -.846E-03 -.210E+01 -.375E+01 0.753E+01 0.204E+01 0.370E+01 -.823E+01 0.328E-01 0.251E-01 0.690E+00 -.382E-03 0.242E-03 0.846E-03 -.621E+02 -.198E+01 -.203E+01 0.612E+02 0.497E+00 0.328E+01 0.897E+00 0.150E+01 -.127E+01 0.338E-03 0.132E-02 -.689E-04 0.621E+02 -.198E+01 0.203E+01 -.612E+02 0.497E+00 -.328E+01 -.897E+00 0.150E+01 0.127E+01 -.338E-03 0.132E-02 0.690E-04 0.621E+02 0.198E+01 0.203E+01 -.612E+02 -.497E+00 -.328E+01 -.897E+00 -.150E+01 0.127E+01 -.338E-03 -.132E-02 0.689E-04 -.621E+02 0.198E+01 -.203E+01 0.612E+02 -.497E+00 0.328E+01 0.897E+00 -.150E+01 -.127E+01 0.338E-03 -.132E-02 -.690E-04 0.385E+02 0.487E+01 0.807E+01 -.406E+02 -.462E+01 -.737E+01 0.210E+01 -.258E+00 -.722E+00 0.170E-02 -.195E-02 0.261E-02 -.385E+02 0.487E+01 -.807E+01 0.406E+02 -.462E+01 0.737E+01 -.210E+01 -.258E+00 0.722E+00 -.170E-02 -.194E-02 -.261E-02 -.385E+02 -.487E+01 -.807E+01 0.406E+02 0.462E+01 0.737E+01 -.210E+01 0.258E+00 0.722E+00 -.170E-02 0.195E-02 -.261E-02 0.385E+02 -.487E+01 0.807E+01 -.406E+02 0.462E+01 -.737E+01 0.210E+01 0.258E+00 -.722E+00 0.170E-02 0.194E-02 0.261E-02 0.287E+02 -.293E-05 -.578E+02 -.292E+02 0.540E-11 0.581E+02 0.480E+00 0.000E+00 -.285E+00 -.276E-02 -.660E-07 0.626E-02 -.287E+02 0.293E-05 0.578E+02 0.292E+02 -.648E-11 -.581E+02 -.480E+00 0.000E+00 0.285E+00 0.276E-02 0.660E-07 -.626E-02 0.240E+02 -.299E-05 0.822E+02 -.242E+02 -.523E-11 -.828E+02 0.230E+00 0.000E+00 0.627E+00 -.582E-02 -.223E-06 0.183E-03 -.240E+02 0.299E-05 -.822E+02 0.242E+02 0.530E-11 0.828E+02 -.230E+00 0.000E+00 -.627E+00 0.582E-02 0.223E-06 -.183E-03 0.219E+02 -.827E+02 0.320E+02 -.221E+02 0.830E+02 -.324E+02 0.222E+00 -.181E+00 0.366E+00 -.126E-02 0.217E-03 0.129E-03 -.219E+02 -.827E+02 -.320E+02 0.221E+02 0.830E+02 0.324E+02 -.222E+00 -.181E+00 -.366E+00 0.126E-02 0.217E-03 -.129E-03 -.219E+02 0.827E+02 -.320E+02 0.221E+02 -.830E+02 0.324E+02 -.222E+00 0.181E+00 -.366E+00 0.126E-02 -.217E-03 -.129E-03 0.219E+02 0.827E+02 0.320E+02 -.221E+02 -.830E+02 -.324E+02 0.222E+00 0.181E+00 0.366E+00 -.126E-02 -.217E-03 0.129E-03 0.330E+02 -.207E+03 0.989E+02 -.430E+02 0.242E+03 -.119E+03 0.100E+02 -.349E+02 0.199E+02 -.936E-04 0.101E-02 0.100E-03 -.330E+02 -.207E+03 -.989E+02 0.430E+02 0.242E+03 0.119E+03 -.100E+02 -.349E+02 -.199E+02 0.935E-04 0.101E-02 -.100E-03 -.330E+02 0.207E+03 -.989E+02 0.430E+02 -.242E+03 0.119E+03 -.100E+02 0.349E+02 -.199E+02 0.936E-04 -.101E-02 -.100E-03 0.330E+02 0.207E+03 0.989E+02 -.430E+02 -.242E+03 -.119E+03 0.100E+02 0.349E+02 0.199E+02 -.935E-04 -.101E-02 0.100E-03 -.283E+01 0.221E+03 0.124E+03 -.635E+01 -.256E+03 -.146E+03 0.920E+01 0.348E+02 0.225E+02 -.196E-02 -.167E-02 0.438E-02 0.283E+01 0.221E+03 -.124E+03 0.635E+01 -.256E+03 0.146E+03 -.920E+01 0.348E+02 -.225E+02 0.196E-02 -.167E-02 -.438E-02 0.283E+01 -.221E+03 -.124E+03 0.635E+01 0.256E+03 0.146E+03 -.920E+01 -.348E+02 -.225E+02 0.196E-02 0.167E-02 -.438E-02 -.283E+01 -.221E+03 0.124E+03 -.635E+01 0.256E+03 -.146E+03 0.920E+01 -.348E+02 0.225E+02 -.196E-02 0.167E-02 0.438E-02 0.303E+02 -.263E+01 -.247E+03 -.448E+02 0.221E+01 0.289E+03 0.146E+02 0.392E+00 -.420E+02 -.108E-02 0.204E-02 -.320E-02 -.303E+02 -.263E+01 0.247E+03 0.448E+02 0.221E+01 -.289E+03 -.146E+02 0.392E+00 0.420E+02 0.108E-02 0.204E-02 0.320E-02 -.303E+02 0.263E+01 0.247E+03 0.448E+02 -.221E+01 -.289E+03 -.146E+02 -.392E+00 0.420E+02 0.108E-02 -.204E-02 0.320E-02 0.303E+02 0.263E+01 -.247E+03 -.448E+02 -.221E+01 0.289E+03 0.146E+02 -.392E+00 -.420E+02 -.108E-02 -.204E-02 -.320E-02 -.167E+02 -.203E+03 0.109E+03 0.856E+01 0.237E+03 -.127E+03 0.815E+01 -.339E+02 0.178E+02 0.138E-02 -.290E-02 0.358E-02 0.167E+02 -.203E+03 -.109E+03 -.856E+01 0.237E+03 0.127E+03 -.815E+01 -.339E+02 -.178E+02 -.138E-02 -.290E-02 -.358E-02 0.167E+02 0.203E+03 -.109E+03 -.856E+01 -.237E+03 0.127E+03 -.815E+01 0.339E+02 -.178E+02 -.138E-02 0.290E-02 -.358E-02 -.167E+02 0.203E+03 0.109E+03 0.856E+01 -.237E+03 -.127E+03 0.815E+01 0.339E+02 0.178E+02 0.138E-02 0.290E-02 0.358E-02 0.250E+02 0.199E+03 0.109E+03 -.358E+02 -.233E+03 -.127E+03 0.109E+02 0.342E+02 0.183E+02 -.560E-03 -.386E-02 0.244E-02 -.250E+02 0.199E+03 -.109E+03 0.358E+02 -.233E+03 0.127E+03 -.109E+02 0.342E+02 -.183E+02 0.560E-03 -.386E-02 -.244E-02 -.250E+02 -.199E+03 -.109E+03 0.358E+02 0.233E+03 0.127E+03 -.109E+02 -.342E+02 -.183E+02 0.560E-03 0.386E-02 -.244E-02 0.250E+02 -.199E+03 0.109E+03 -.358E+02 0.233E+03 -.127E+03 0.109E+02 -.342E+02 0.183E+02 -.560E-03 0.386E-02 0.244E-02 0.379E+02 0.104E+01 -.212E+03 -.494E+02 0.690E+00 0.250E+03 0.116E+02 -.173E+01 -.379E+02 -.241E-03 0.119E-02 0.640E-02 -.379E+02 0.104E+01 0.212E+03 0.494E+02 0.690E+00 -.250E+03 -.116E+02 -.173E+01 0.379E+02 0.240E-03 0.119E-02 -.640E-02 -.379E+02 -.104E+01 0.212E+03 0.494E+02 -.690E+00 -.250E+03 -.116E+02 0.173E+01 0.379E+02 0.241E-03 -.119E-02 -.640E-02 0.379E+02 -.104E+01 -.212E+03 -.494E+02 -.690E+00 0.250E+03 0.116E+02 0.173E+01 -.379E+02 -.240E-03 -.119E-02 0.640E-02 -.251E+03 -.480E+02 -.901E+01 0.291E+03 0.543E+02 0.123E+02 -.407E+02 -.632E+01 -.331E+01 -.297E-02 0.248E-03 -.200E-02 0.251E+03 -.480E+02 0.901E+01 -.291E+03 0.543E+02 -.123E+02 0.407E+02 -.632E+01 0.331E+01 0.297E-02 0.248E-03 0.200E-02 0.251E+03 0.480E+02 0.901E+01 -.291E+03 -.543E+02 -.123E+02 0.407E+02 0.632E+01 0.331E+01 0.297E-02 -.248E-03 0.200E-02 -.251E+03 0.480E+02 -.901E+01 0.291E+03 -.543E+02 0.123E+02 -.407E+02 0.632E+01 -.331E+01 -.297E-02 -.248E-03 -.200E-02 -.265E+03 0.183E+02 0.171E+01 0.311E+03 -.191E+02 -.104E+01 -.467E+02 0.755E+00 -.688E+00 0.207E-02 -.184E-02 0.122E-02 0.265E+03 0.183E+02 -.171E+01 -.311E+03 -.191E+02 0.104E+01 0.467E+02 0.755E+00 0.688E+00 -.207E-02 -.184E-02 -.122E-02 0.265E+03 -.183E+02 -.171E+01 -.311E+03 0.191E+02 0.104E+01 0.467E+02 -.755E+00 0.688E+00 -.207E-02 0.184E-02 -.122E-02 -.265E+03 -.183E+02 0.171E+01 0.311E+03 0.191E+02 -.104E+01 -.467E+02 -.755E+00 -.688E+00 0.207E-02 0.184E-02 0.122E-02 0.283E+01 0.138E-04 -.115E+03 -.158E+02 -.595E-11 0.809E+02 0.130E+02 0.271E-19 0.339E+02 -.624E-02 -.856E-07 0.553E-02 -.283E+01 -.138E-04 0.115E+03 0.158E+02 -.469E-11 -.809E+02 -.130E+02 -.271E-19 -.339E+02 0.624E-02 0.856E-07 -.553E-02 0.355E+01 0.452E-05 -.117E+03 -.929E+01 -.791E-12 0.846E+02 0.573E+01 0.000E+00 0.326E+02 0.512E-03 0.150E-08 -.294E-02 -.355E+01 -.452E-05 0.117E+03 0.929E+01 -.638E-11 -.846E+02 -.573E+01 0.000E+00 -.326E+02 -.512E-03 -.150E-08 0.294E-02 0.226E+02 0.565E+02 0.161E+01 -.264E+02 -.245E+02 -.127E+02 0.383E+01 -.320E+02 0.111E+02 0.105E-02 -.123E-02 -.946E-03 -.226E+02 0.565E+02 -.161E+01 0.264E+02 -.245E+02 0.127E+02 -.383E+01 -.320E+02 -.111E+02 -.105E-02 -.123E-02 0.946E-03 -.226E+02 -.565E+02 -.161E+01 0.264E+02 0.245E+02 0.127E+02 -.383E+01 0.320E+02 -.111E+02 -.105E-02 0.123E-02 0.946E-03 0.226E+02 -.565E+02 0.161E+01 -.264E+02 0.245E+02 -.127E+02 0.383E+01 0.320E+02 0.111E+02 0.105E-02 0.123E-02 -.946E-03 0.167E+02 -.103E+03 0.160E+03 -.508E+02 0.956E+02 -.179E+03 0.342E+02 0.750E+01 0.196E+02 -.140E-02 -.324E-02 0.139E-02 -.167E+02 -.103E+03 -.160E+03 0.508E+02 0.956E+02 0.179E+03 -.342E+02 0.750E+01 -.196E+02 0.140E-02 -.324E-02 -.139E-02 -.167E+02 0.103E+03 -.160E+03 0.508E+02 -.956E+02 0.179E+03 -.342E+02 -.750E+01 -.196E+02 0.140E-02 0.324E-02 -.139E-02 0.167E+02 0.103E+03 0.160E+03 -.508E+02 -.956E+02 -.179E+03 0.342E+02 -.750E+01 0.196E+02 -.140E-02 0.324E-02 0.139E-02 0.239E+02 0.144E+03 0.345E+02 -.595E+02 -.136E+03 -.231E+02 0.356E+02 -.741E+01 -.113E+02 0.465E-02 0.617E-02 -.110E-01 -.239E+02 0.144E+03 -.345E+02 0.595E+02 -.136E+03 0.231E+02 -.356E+02 -.741E+01 0.113E+02 -.465E-02 0.617E-02 0.110E-01 -.239E+02 -.144E+03 -.345E+02 0.595E+02 0.136E+03 0.231E+02 -.356E+02 0.741E+01 0.113E+02 -.465E-02 -.617E-02 0.110E-01 0.239E+02 -.144E+03 0.345E+02 -.595E+02 0.136E+03 -.231E+02 0.356E+02 0.741E+01 -.113E+02 0.465E-02 -.617E-02 -.110E-01 -.178E+02 0.365E+02 -.283E+02 0.386E+02 -.142E+02 0.405E+02 -.208E+02 -.223E+02 -.122E+02 -.147E-02 -.465E-03 0.245E-02 0.178E+02 0.365E+02 0.283E+02 -.386E+02 -.142E+02 -.405E+02 0.208E+02 -.223E+02 0.122E+02 0.147E-02 -.465E-03 -.245E-02 0.178E+02 -.365E+02 0.283E+02 -.386E+02 0.142E+02 -.405E+02 0.208E+02 0.223E+02 0.122E+02 0.147E-02 0.465E-03 -.245E-02 -.178E+02 -.365E+02 -.283E+02 0.386E+02 0.142E+02 0.405E+02 -.208E+02 0.223E+02 -.122E+02 -.147E-02 0.465E-03 0.245E-02 0.287E+02 0.171E-04 -.535E+02 -.571E+02 -.314E-11 0.309E+02 0.284E+02 0.271E-19 0.226E+02 0.437E-02 -.725E-07 -.624E-02 -.287E+02 -.171E-04 0.535E+02 0.571E+02 0.142E-11 -.309E+02 -.284E+02 -.271E-19 -.226E+02 -.437E-02 0.725E-07 0.624E-02 -.701E+02 0.718E-05 -.393E+02 0.779E+02 -.485E-12 0.411E+02 -.782E+01 -.424E-21 -.176E+01 -.100E-03 -.133E-07 0.921E-03 0.701E+02 -.718E-05 0.393E+02 -.779E+02 -.108E-11 -.411E+02 0.782E+01 0.424E-21 0.176E+01 0.100E-03 0.133E-07 -.921E-03 0.359E+02 0.175E-05 -.885E+02 -.402E+02 -.517E-12 0.957E+02 0.436E+01 0.169E-20 -.724E+01 -.195E-03 -.493E-08 0.988E-03 -.359E+02 -.175E-05 0.885E+02 0.402E+02 -.744E-12 -.957E+02 -.436E+01 -.169E-20 0.724E+01 0.195E-03 0.493E-08 -.988E-03 -.539E+02 0.654E-05 -.382E+02 0.608E+02 -.261E-12 0.407E+02 -.689E+01 0.847E-21 -.251E+01 0.100E-04 0.155E-07 -.291E-03 0.539E+02 -.654E-05 0.382E+02 -.608E+02 -.112E-11 -.407E+02 0.689E+01 -.847E-21 0.251E+01 -.100E-04 -.155E-07 0.291E-03 0.457E+02 0.101E-06 -.922E+02 -.506E+02 -.339E-12 0.990E+02 0.494E+01 0.000E+00 -.682E+01 -.194E-03 -.418E-08 0.119E-03 -.457E+02 -.101E-06 0.922E+02 0.506E+02 -.306E-11 -.990E+02 -.494E+01 0.000E+00 0.682E+01 0.194E-03 0.418E-08 -.119E-03 -.364E+02 0.274E+02 -.483E+02 0.408E+02 -.294E+02 0.534E+02 -.442E+01 0.189E+01 -.511E+01 -.492E-03 0.566E-04 -.923E-03 0.364E+02 0.274E+02 0.483E+02 -.408E+02 -.294E+02 -.534E+02 0.442E+01 0.189E+01 0.511E+01 0.492E-03 0.566E-04 0.923E-03 0.364E+02 -.274E+02 0.483E+02 -.408E+02 0.294E+02 -.534E+02 0.442E+01 -.189E+01 0.511E+01 0.492E-03 -.566E-04 0.923E-03 -.364E+02 -.274E+02 -.483E+02 0.408E+02 0.294E+02 0.534E+02 -.442E+01 -.189E+01 -.511E+01 -.492E-03 -.566E-04 -.923E-03 0.422E+02 0.662E+02 0.174E+02 -.467E+02 -.723E+02 -.190E+02 0.443E+01 0.613E+01 0.156E+01 -.337E-03 -.231E-03 -.354E-03 -.422E+02 0.662E+02 -.174E+02 0.467E+02 -.723E+02 0.190E+02 -.443E+01 0.613E+01 -.156E+01 0.337E-03 -.231E-03 0.354E-03 -.422E+02 -.662E+02 -.174E+02 0.467E+02 0.723E+02 0.190E+02 -.443E+01 -.613E+01 -.156E+01 0.337E-03 0.231E-03 0.354E-03 0.422E+02 -.662E+02 0.174E+02 -.467E+02 0.723E+02 -.190E+02 0.443E+01 -.613E+01 0.156E+01 -.337E-03 0.231E-03 -.354E-03 -.628E+02 -.193E+02 0.448E+02 0.698E+02 0.192E+02 -.481E+02 -.700E+01 0.176E+00 0.331E+01 -.634E-03 -.520E-04 0.725E-04 0.628E+02 -.193E+02 -.448E+02 -.698E+02 0.192E+02 0.481E+02 0.700E+01 0.176E+00 -.331E+01 0.634E-03 -.520E-04 -.726E-04 0.628E+02 0.193E+02 -.448E+02 -.698E+02 -.192E+02 0.481E+02 0.700E+01 -.176E+00 -.331E+01 0.634E-03 0.520E-04 -.725E-04 -.628E+02 0.193E+02 0.448E+02 0.698E+02 -.192E+02 -.481E+02 -.700E+01 -.176E+00 0.331E+01 -.634E-03 0.520E-04 0.726E-04 -.165E+02 -.453E+02 -.234E+02 0.175E+02 0.489E+02 0.302E+02 -.989E+00 -.358E+01 -.691E+01 -.210E-03 -.211E-03 -.118E-05 0.165E+02 -.453E+02 0.234E+02 -.175E+02 0.489E+02 -.302E+02 0.989E+00 -.358E+01 0.691E+01 0.210E-03 -.211E-03 0.118E-05 0.165E+02 0.453E+02 0.234E+02 -.175E+02 -.489E+02 -.302E+02 0.989E+00 0.358E+01 0.691E+01 0.210E-03 0.211E-03 0.118E-05 -.165E+02 0.453E+02 -.234E+02 0.175E+02 -.489E+02 0.302E+02 -.989E+00 0.358E+01 -.691E+01 -.210E-03 0.211E-03 -.118E-05 -.360E+02 0.157E+02 0.598E+02 0.395E+02 -.133E+02 -.668E+02 -.344E+01 -.245E+01 0.697E+01 -.550E-03 -.768E-03 0.371E-03 0.360E+02 0.157E+02 -.598E+02 -.395E+02 -.133E+02 0.668E+02 0.344E+01 -.245E+01 -.697E+01 0.550E-03 -.768E-03 -.371E-03 0.360E+02 -.157E+02 -.598E+02 -.395E+02 0.133E+02 0.668E+02 0.344E+01 0.245E+01 -.697E+01 0.550E-03 0.768E-03 -.371E-03 -.360E+02 -.157E+02 0.598E+02 0.395E+02 0.133E+02 -.668E+02 -.344E+01 0.245E+01 0.697E+01 -.550E-03 0.768E-03 0.371E-03 -.454E+02 0.650E+02 -.157E+02 0.503E+02 -.706E+02 0.192E+02 -.482E+01 0.558E+01 -.349E+01 -.637E-04 -.616E-04 -.119E-02 0.454E+02 0.650E+02 0.157E+02 -.503E+02 -.706E+02 -.192E+02 0.482E+01 0.558E+01 0.349E+01 0.636E-04 -.616E-04 0.119E-02 0.454E+02 -.650E+02 0.157E+02 -.503E+02 0.706E+02 -.192E+02 0.482E+01 -.558E+01 0.349E+01 0.637E-04 0.616E-04 0.119E-02 -.454E+02 -.650E+02 -.157E+02 0.503E+02 0.706E+02 0.192E+02 -.482E+01 -.558E+01 -.349E+01 -.636E-04 0.616E-04 -.119E-02 -.106E+01 0.807E+02 -.521E+01 0.162E+01 -.884E+02 0.489E+01 -.586E+00 0.767E+01 0.308E+00 -.275E-03 -.126E-03 0.549E-03 0.106E+01 0.807E+02 0.521E+01 -.162E+01 -.884E+02 -.489E+01 0.586E+00 0.767E+01 -.308E+00 0.276E-03 -.126E-03 -.550E-03 0.106E+01 -.807E+02 0.521E+01 -.162E+01 0.884E+02 -.489E+01 0.586E+00 -.767E+01 -.308E+00 0.275E-03 0.126E-03 -.549E-03 -.106E+01 -.807E+02 -.521E+01 0.162E+01 0.884E+02 0.489E+01 -.586E+00 -.767E+01 0.308E+00 -.276E-03 0.126E-03 0.550E-03 0.433E+02 -.101E+02 0.221E+02 -.498E+02 0.118E+02 -.261E+02 0.648E+01 -.168E+01 0.396E+01 0.170E-03 -.306E-03 0.783E-03 -.433E+02 -.101E+02 -.221E+02 0.498E+02 0.118E+02 0.261E+02 -.648E+01 -.168E+01 -.396E+01 -.170E-03 -.306E-03 -.783E-03 -.433E+02 0.101E+02 -.221E+02 0.498E+02 -.118E+02 0.261E+02 -.648E+01 0.168E+01 -.396E+01 -.170E-03 0.306E-03 -.783E-03 0.433E+02 0.101E+02 0.221E+02 -.498E+02 -.118E+02 -.261E+02 0.648E+01 0.168E+01 0.396E+01 0.170E-03 0.306E-03 0.783E-03 -.589E+02 0.262E-05 0.179E+02 0.658E+02 -.564E-12 -.205E+02 -.689E+01 0.000E+00 0.265E+01 -.213E-03 -.171E-07 -.462E-03 0.589E+02 -.262E-05 -.179E+02 -.658E+02 0.506E-12 0.205E+02 0.689E+01 0.000E+00 -.265E+01 0.213E-03 0.171E-07 0.462E-03 0.121E+02 0.166E-05 -.803E+02 -.125E+02 -.313E-12 0.885E+02 0.326E+00 -.424E-21 -.812E+01 -.876E-04 -.122E-07 -.342E-03 -.121E+02 -.166E-05 0.803E+02 0.125E+02 0.923E-12 -.885E+02 -.326E+00 0.424E-21 0.812E+01 0.876E-04 0.122E-07 0.342E-03 ----------------------------------------------------------------------------------------------- -.982E-10 -.453E-10 0.210E-09 0.519E-12 -.344E-12 -.128E-12 -.705E-14 -.131E-13 0.178E-14 -.171E-10 -.929E-11 -.367E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34719 0.00000 3.85979 0.017075 -0.000000 -0.000322 5.49966 0.00000 5.50049 -0.017075 -0.000000 0.000322 2.98385 0.00000 8.93019 -0.015549 -0.000000 0.014947 15.86300 0.00000 0.43008 0.015549 -0.000000 -0.014947 22.83130 4.93055 7.84730 -0.006276 0.002489 -0.002462 15.71938 4.93055 1.41642 0.006276 0.002489 0.002462 5.86746 3.08191 1.46470 0.006276 -0.002489 0.002462 12.97939 3.08191 7.89558 -0.006276 -0.002489 -0.002462 9.42343 0.00000 4.68014 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.49747 4.00623 4.70428 -0.000000 -0.000000 -0.000000 14.34938 4.00623 4.65600 -0.000000 -0.000000 -0.000000 19.51906 3.99823 2.19221 -0.023197 0.006061 0.009475 19.03161 3.99823 7.07151 0.023197 0.006061 -0.009475 9.17970 4.01424 7.11979 0.023197 -0.006061 -0.009475 9.66715 4.01424 2.24049 -0.023197 -0.006061 0.009475 21.15339 5.29890 4.79870 -0.005895 0.010792 -0.000273 17.39729 5.29890 4.46503 0.005895 0.010792 0.000273 7.54538 2.71357 4.51330 0.005895 -0.010792 0.000273 11.30148 2.71357 4.84697 -0.005895 -0.010792 -0.000273 16.91114 2.72846 9.23312 -0.057096 -0.016132 -0.014020 21.63954 2.72846 0.03061 0.057096 -0.016132 0.014020 11.78762 5.28401 0.07889 0.057096 0.016132 0.014020 7.05923 5.28401 9.28139 -0.057096 0.016132 -0.014020 3.76580 0.00000 2.70820 -0.002688 -0.000000 -0.007043 15.08105 0.00000 6.65208 0.002688 -0.000000 0.007043 2.19746 0.00000 5.94252 -0.045576 -0.000000 -0.016035 16.64939 0.00000 3.41775 0.045576 -0.000000 0.016035 23.19357 6.24301 1.13466 0.005730 -0.009376 -0.002954 15.35711 6.24301 8.12906 -0.005730 -0.009376 0.002954 5.50520 1.76946 8.17734 -0.005730 0.009376 0.002954 13.34165 1.76946 1.18294 0.005730 0.009376 -0.002954 20.30603 3.83842 8.61943 -0.009711 0.010593 0.020292 18.24465 3.83842 0.64429 0.009711 0.010593 -0.020292 8.39273 4.17404 0.69257 0.009711 -0.010593 -0.020292 10.45412 4.17404 8.66771 -0.009711 -0.010593 0.020292 20.72154 4.16701 3.93690 -0.000958 0.009232 0.041221 17.82914 4.16701 5.32683 0.000958 0.009232 -0.041221 7.97723 3.84546 5.37510 0.000958 -0.009232 -0.041221 10.86962 3.84546 3.98517 -0.000958 -0.009232 0.041221 20.58221 5.15245 6.14887 0.013222 -0.005709 -0.027629 17.96847 5.15245 3.11486 -0.013222 -0.005709 0.027629 8.11656 2.86002 3.16313 -0.013222 0.005709 0.027629 10.73029 2.86002 6.19714 0.013222 0.005709 -0.027629 20.71450 6.59393 4.17653 -0.008605 0.020447 -0.021219 17.83618 6.59393 5.08720 0.008605 0.020447 0.021219 7.98426 1.41853 5.13548 0.008605 -0.020447 0.021219 10.86259 1.41853 4.22480 -0.008605 -0.020447 -0.021219 20.27866 1.42886 8.95110 -0.035555 0.003059 0.021152 18.27202 1.42886 0.31262 0.035555 0.003059 -0.021152 8.42011 6.58361 0.36090 0.035555 -0.003059 -0.021152 10.42675 6.58361 8.99938 -0.035555 -0.003059 0.021152 21.11952 2.95592 1.41907 0.005746 -0.005942 -0.010526 17.43116 2.95592 7.84465 -0.005746 -0.005942 0.010526 7.57925 5.05654 7.89293 -0.005746 0.005942 0.010526 11.26760 5.05654 1.46735 0.005746 0.005942 -0.010526 22.63973 5.36065 4.88352 -0.002848 -0.018289 0.003242 15.91095 5.36065 4.38021 0.002848 -0.018289 -0.003242 6.05903 2.65181 4.42849 0.002848 0.018289 -0.003242 12.78782 2.65181 4.93179 -0.002848 0.018289 0.003242 3.40911 2.69968 0.14256 -0.025672 0.006921 0.006545 15.43774 2.69968 9.21771 0.025672 0.006921 -0.006545 25.28965 5.31279 9.16944 0.025672 -0.006921 -0.006545 13.26103 5.31279 0.09429 -0.025672 -0.006921 0.006545 0.61604 0.00000 1.99851 0.015246 -0.000000 0.021405 18.23081 0.00000 7.36176 -0.015246 -0.000000 -0.021405 9.97281 0.00000 6.63976 -0.002851 -0.000000 0.002157 8.87404 0.00000 2.72051 0.002851 -0.000000 -0.002157 3.63485 2.74605 6.10390 -0.004439 -0.023395 0.011572 15.21201 2.74605 3.25638 0.004439 -0.023395 -0.011572 25.06392 5.26642 3.20810 0.004439 0.023395 -0.011572 13.48676 5.26642 6.05563 -0.004439 0.023395 0.011572 20.22694 5.83438 1.55556 -0.001090 -0.016914 -0.004792 18.32374 5.83438 7.70817 0.001090 -0.016914 0.004792 8.47183 2.17809 7.75644 0.001090 0.016914 0.004792 10.37502 2.17809 1.60383 -0.001090 0.016914 -0.004792 19.79104 2.36313 6.03730 0.042462 -0.006290 -0.016560 18.75964 2.36313 3.22642 -0.042462 -0.006290 0.016560 8.90772 5.64933 3.27470 -0.042462 0.006290 0.016560 9.93913 5.64933 6.08558 0.042462 0.006290 -0.016560 3.58445 3.01161 3.18288 -0.006342 -0.012140 0.001635 15.26240 3.01161 6.17740 0.006342 -0.012140 -0.001635 25.11432 5.00085 6.12913 0.006342 0.012140 -0.001635 13.43636 5.00085 3.13460 -0.006342 0.012140 0.001635 12.31574 0.00000 7.78768 0.002553 -0.000000 0.017775 6.53111 0.00000 1.57259 -0.002553 -0.000000 -0.017775 1.57102 0.00000 2.23259 -0.027813 -0.000000 0.004787 17.27583 0.00000 7.12769 0.027813 -0.000000 -0.004787 0.12700 0.00000 2.83793 -0.021840 -0.000000 -0.046498 18.71986 0.00000 6.52235 0.021840 -0.000000 0.046498 10.90672 0.00000 6.99679 -0.015226 -0.000000 -0.016813 7.94013 0.00000 2.36349 0.015226 -0.000000 0.016813 9.40707 0.00000 7.43063 0.008326 -0.000000 -0.016210 9.43978 0.00000 1.92965 -0.008326 -0.000000 0.016210 4.26384 2.45170 6.83344 -0.013645 -0.005006 0.006114 14.58301 2.45170 2.52684 0.013645 -0.005006 -0.006114 24.43493 5.56076 2.47857 0.013645 0.005006 -0.006114 14.11575 5.56076 6.78516 -0.013645 0.005006 0.006114 3.07907 1.94948 5.91259 0.005806 0.011781 -0.006292 15.76778 1.94948 3.44769 -0.005806 0.011781 0.006292 25.61970 6.06298 3.39941 -0.005806 -0.011781 0.006292 12.93098 6.06298 5.86431 0.005806 -0.011781 -0.006292 21.13330 5.81547 1.15579 -0.015256 -0.013886 -0.015295 17.41738 5.81547 8.10794 0.015256 -0.013886 0.015295 7.56547 2.19700 8.15621 0.015256 0.013886 0.015295 11.28139 2.19700 1.20407 -0.015256 0.013886 -0.015295 20.37387 6.28208 2.42446 0.003067 -0.010479 -0.016649 18.17681 6.28208 6.83927 -0.003067 -0.010479 0.016649 8.32490 1.73039 6.88754 -0.003067 0.010479 0.016649 10.52195 1.73039 2.47273 0.003067 0.010479 -0.016649 20.22562 2.64949 5.20410 0.003626 0.005202 -0.014466 18.32506 2.64949 4.05963 -0.003626 0.005202 0.014466 8.47315 5.36298 4.10790 -0.003626 -0.005202 0.014466 10.37370 5.36298 5.25237 0.003626 -0.005202 -0.014466 20.38781 1.69867 6.44251 -0.010633 -0.026457 0.008494 18.16287 1.69867 2.82122 0.010633 -0.026457 -0.008494 8.31095 6.31380 2.86949 0.010633 0.026457 -0.008494 10.53590 6.31380 6.49078 -0.010633 0.026457 0.008494 3.65209 2.02526 3.13749 -0.001796 -0.017862 -0.000835 15.19476 2.02526 6.22279 0.001796 -0.017862 0.000835 25.04667 5.98720 6.17451 0.001796 0.017862 0.000835 13.50400 5.98720 3.08921 -0.001796 0.017862 -0.000835 22.46023 3.21282 2.57954 0.001496 -0.000940 0.011173 16.09045 3.21282 6.68419 -0.001496 -0.000940 -0.011173 6.23853 4.79964 6.73246 -0.001496 0.000940 -0.011173 12.60832 4.79964 2.62781 0.001496 0.000940 0.011173 13.25581 0.00000 7.46050 -0.010089 -0.000000 0.037864 5.59104 0.00000 1.89978 0.010089 -0.000000 -0.037864 12.30760 0.00000 8.76864 -0.013572 -0.000000 0.024204 6.53925 0.00000 0.59164 0.013572 -0.000000 -0.024204 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2883362384 eV energy without entropy= -689.2883362384 energy(sigma->0) = -689.28833624 d Force = 0.2454800E-02[-0.999E-04, 0.501E-02] d Energy = 0.2692084E-02-0.237E-03 d Force =-0.4349698E+01[-0.435E+01,-0.435E+01] d Ewald =-0.6493637E+01 0.214E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002692 1 .order -0.002657 -0.005318 0.000004 (g-gl).g = 0.141E-01 g.g = 0.134E-01 gl.gl = 0.147E-01 g(Force) = 0.131E-01 g(Stress)= 0.274E-03 ortho = 0.610E-04 gamma = 0.96018 trial = 0.39631 opt step = 0.39600 (harmonic = 0.39600) maximal distance =0.01371161 next E = -689.288301 (d E = -0.00266) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1116761E-04 (-0.5454568E-06) number of electron 559.9999994 magnetization augmentation part 35.1185513 magnetization free energy = -0.676688628965E+03 energy without entropy= -0.676688628965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.4241738E-06 (-0.2209278E-06) number of electron 559.9999994 magnetization augmentation part 35.1185513 magnetization free energy = -0.676688628541E+03 energy without entropy= -0.676688628541E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3521 2 -35.3521 3 -34.8549 4 -34.8549 5 -34.8109 6 -34.8109 7 -34.8109 8 -34.8109 9 -38.9901 10 -38.8094 11 -38.8865 12 -38.8865 13 -38.8521 14 -38.8521 15 -38.8521 16 -38.8521 17 -95.1054 18 -95.1054 19 -95.1054 20 -95.1054 21 -94.6263 22 -94.6263 23 -94.6263 24 -94.6263 25 -93.7953 26 -93.7953 27 -93.4231 28 -93.4231 29 -93.1351 30 -93.1351 31 -93.1351 32 -93.1351 33 -74.2325 34 -74.2325 35 -74.2325 36 -74.2325 37 -74.6614 38 -74.6613 39 -74.6614 40 -74.6613 41 -74.5540 42 -74.5540 43 -74.5540 44 -74.5540 45 -74.7951 46 -74.7951 47 -74.7951 48 -74.7951 49 -74.2610 50 -74.2610 51 -74.2610 52 -74.2610 53 -74.3259 54 -74.3259 55 -74.3259 56 -74.3259 57 -74.6814 58 -74.6814 59 -74.6814 60 -74.6814 61 -73.9670 62 -73.9670 63 -73.9670 64 -73.9670 65 -74.9676 66 -74.9676 67 -74.7623 68 -74.7623 69 -75.0418 70 -75.0418 71 -75.0418 72 -75.0418 73 -74.6559 74 -74.6559 75 -74.6559 76 -74.6559 77 -75.1837 78 -75.1837 79 -75.1837 80 -75.1837 81 -74.9447 82 -74.9447 83 -74.9447 84 -74.9447 85 -75.0425 86 -75.0425 87 -38.4853 88 -38.4853 89 -38.9163 90 -38.9163 91 -37.9112 92 -37.9112 93 -38.8116 94 -38.8116 95 -38.1415 96 -38.1414 97 -38.1415 98 -38.1414 99 -38.5636 100 -38.5636 101 -38.5636 102 -38.5636 103 -38.0110 104 -38.0110 105 -38.0110 106 -38.0110 107 -38.3034 108 -38.3035 109 -38.3034 110 -38.3035 111 -38.7611 112 -38.7610 113 -38.7611 114 -38.7610 115 -38.7477 116 -38.7477 117 -38.7477 118 -38.7477 119 -38.4499 120 -38.4499 121 -38.4499 122 -38.4499 123 -38.1931 124 -38.1931 125 -38.1931 126 -38.1931 127 -38.4804 128 -38.4804 129 -38.7313 130 -38.7313 E-fermi : -0.0572 XC(G=0): -8.6461 alpha+bet : -7.8945 Fermi energy: -0.0571631974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0750 2.00000 2 -28.0750 2.00000 3 -27.6014 2.00000 4 -27.6012 2.00000 5 -27.5508 2.00000 6 -27.5506 2.00000 7 -27.5439 2.00000 8 -27.5438 2.00000 9 -23.5586 2.00000 10 -23.5488 2.00000 11 -23.4854 2.00000 12 -23.4819 2.00000 13 -23.0595 2.00000 14 -23.0542 2.00000 15 -23.0031 2.00000 16 -22.9984 2.00000 17 -19.9830 2.00000 18 -19.9664 2.00000 19 -19.8492 2.00000 20 -19.8428 2.00000 21 -19.8195 2.00000 22 -19.8032 2.00000 23 -19.7899 2.00000 24 -19.7853 2.00000 25 -19.6565 2.00000 26 -19.6514 2.00000 27 -19.6442 2.00000 28 -19.6432 2.00000 29 -19.6375 2.00000 30 -19.6104 2.00000 31 -19.5756 2.00000 32 -19.5712 2.00000 33 -19.5572 2.00000 34 -19.5527 2.00000 35 -19.5306 2.00000 36 -19.4907 2.00000 37 -19.3664 2.00000 38 -19.3483 2.00000 39 -19.3105 2.00000 40 -19.3071 2.00000 41 -19.2895 2.00000 42 -19.2872 2.00000 43 -19.2467 2.00000 44 -19.2401 2.00000 45 -19.2299 2.00000 46 -19.2119 2.00000 47 -19.1829 2.00000 48 -19.1824 2.00000 49 -19.1295 2.00000 50 -19.1210 2.00000 51 -18.9184 2.00000 52 -18.8755 2.00000 53 -18.8609 2.00000 54 -18.8470 2.00000 55 -18.8360 2.00000 56 -18.8164 2.00000 57 -18.7983 2.00000 58 -18.7982 2.00000 59 -18.7456 2.00000 60 -18.7326 2.00000 61 -18.6938 2.00000 62 -18.6779 2.00000 63 -13.4712 2.00000 64 -13.4699 2.00000 65 -13.0309 2.00000 66 -13.0298 2.00000 67 -12.9109 2.00000 68 -12.9082 2.00000 69 -12.7696 2.00000 70 -12.7671 2.00000 71 -11.5924 2.00000 72 -11.5922 2.00000 73 -11.5781 2.00000 74 -11.5758 2.00000 75 -11.5428 2.00000 76 -11.5427 2.00000 77 -11.1590 2.00000 78 -11.1491 2.00000 79 -11.1460 2.00000 80 -11.1359 2.00000 81 -11.1229 2.00000 82 -11.1177 2.00000 83 -11.1118 2.00000 84 -11.1027 2.00000 85 -11.0941 2.00000 86 -11.0879 2.00000 87 -11.0714 2.00000 88 -11.0673 2.00000 89 -11.0453 2.00000 90 -11.0428 2.00000 91 -11.0423 2.00000 92 -11.0397 2.00000 93 -11.0303 2.00000 94 -11.0289 2.00000 95 -9.5812 2.00000 96 -9.3971 2.00000 97 -9.3484 2.00000 98 -9.1741 2.00000 99 -8.9941 2.00000 100 -8.7586 2.00000 101 -8.7530 2.00000 102 -8.6294 2.00000 103 -8.0861 2.00000 104 -7.9977 2.00000 105 -7.7779 2.00000 106 -7.7635 2.00000 107 -7.7440 2.00000 108 -7.7279 2.00000 109 -7.6705 2.00000 110 -7.6452 2.00000 111 -7.5356 2.00000 112 -7.5319 2.00000 113 -7.5221 2.00000 114 -7.4874 2.00000 115 -7.4740 2.00000 116 -7.4339 2.00000 117 -7.4239 2.00000 118 -7.4073 2.00000 119 -7.3907 2.00000 120 -7.2862 2.00000 121 -7.2700 2.00000 122 -7.2327 2.00000 123 -7.1481 2.00000 124 -7.1148 2.00000 125 -7.0597 2.00000 126 -7.0044 2.00000 127 -6.9747 2.00000 128 -6.8352 2.00000 129 -6.8347 2.00000 130 -6.7304 2.00000 131 -6.6833 2.00000 132 -6.6798 2.00000 133 -6.6668 2.00000 134 -6.6138 2.00000 135 -6.5690 2.00000 136 -6.5558 2.00000 137 -6.4125 2.00000 138 -6.3601 2.00000 139 -6.2736 2.00000 140 -6.2632 2.00000 141 -6.2385 2.00000 142 -6.1268 2.00000 143 -6.1149 2.00000 144 -6.1068 2.00000 145 -5.9089 2.00000 146 -5.8999 2.00000 147 -5.7254 2.00000 148 -5.6829 2.00000 149 -5.4307 2.00000 150 -5.3914 2.00000 151 -5.2229 2.00000 152 -5.1947 2.00000 153 -5.0194 2.00000 154 -4.9379 2.00000 155 -4.9317 2.00000 156 -4.7978 2.00000 157 -4.7841 2.00000 158 -4.7589 2.00000 159 -4.6628 2.00000 160 -4.6377 2.00000 161 -4.6055 2.00000 162 -4.5588 2.00000 163 -4.5132 2.00000 164 -4.4822 2.00000 165 -4.3555 2.00000 166 -4.3444 2.00000 167 -4.1639 2.00000 168 -4.1452 2.00000 169 -3.8981 2.00000 170 -3.7928 2.00000 171 -3.7902 2.00000 172 -3.7736 2.00000 173 -3.7035 2.00000 174 -3.6699 2.00000 175 -3.6043 2.00000 176 -3.5485 2.00000 177 -3.4972 2.00000 178 -3.4653 2.00000 179 -3.4570 2.00000 180 -3.3914 2.00000 181 -3.3288 2.00000 182 -3.2754 2.00000 183 -3.2577 2.00000 184 -3.2505 2.00000 185 -3.2271 2.00000 186 -3.2231 2.00000 187 -3.1774 2.00000 188 -3.1732 2.00000 189 -3.1031 2.00000 190 -3.1014 2.00000 191 -3.0969 2.00000 192 -3.0137 2.00000 193 -2.9655 2.00000 194 -2.9627 2.00000 195 -2.8951 2.00000 196 -2.8613 2.00000 197 -2.8382 2.00000 198 -2.8264 2.00000 199 -2.7888 2.00000 200 -2.7442 2.00000 201 -2.7412 2.00000 202 -2.7254 2.00000 203 -2.5623 2.00000 204 -2.5250 2.00000 205 -2.5246 2.00000 206 -2.4880 2.00000 207 -2.4868 2.00000 208 -2.4761 2.00000 209 -2.3836 2.00000 210 -2.3521 2.00000 211 -2.3335 2.00000 212 -2.3175 2.00000 213 -2.2830 2.00000 214 -2.2798 2.00000 215 -2.2438 2.00000 216 -2.2286 2.00000 217 -2.1600 2.00000 218 -2.1297 2.00000 219 -2.0209 2.00000 220 -1.9696 2.00000 221 -1.9509 2.00000 222 -1.9391 2.00000 223 -1.8590 2.00000 224 -1.8142 2.00000 225 -1.7951 2.00000 226 -1.7950 2.00000 227 -1.7578 2.00000 228 -1.6922 2.00000 229 -1.6343 2.00000 230 -1.6329 2.00000 231 -1.5901 2.00000 232 -1.5662 2.00000 233 -1.5475 2.00000 234 -1.5412 2.00000 235 -1.4230 2.00000 236 -1.4044 2.00000 237 -1.3873 2.00000 238 -1.3329 2.00000 239 -1.3192 2.00000 240 -1.3188 2.00000 241 -1.2932 2.00000 242 -1.2879 2.00000 243 -1.2755 2.00000 244 -1.2691 2.00000 245 -1.2489 2.00000 246 -1.2068 2.00000 247 -1.1899 2.00000 248 -1.1762 2.00000 249 -1.1413 2.00000 250 -1.1407 2.00000 251 -1.1026 2.00000 252 -1.0657 2.00000 253 -1.0524 2.00000 254 -1.0397 2.00000 255 -1.0297 2.00000 256 -0.9799 2.00000 257 -0.9730 2.00000 258 -0.9337 2.00000 259 -0.9084 2.00000 260 -0.9042 2.00000 261 -0.8944 2.00000 262 -0.8864 2.00000 263 -0.8719 2.00000 264 -0.8540 2.00000 265 -0.8430 2.00000 266 -0.8393 2.00000 267 -0.7877 2.00000 268 -0.7487 2.00000 269 -0.7041 2.00000 270 -0.6790 2.00000 271 -0.6633 2.00000 272 -0.6493 2.00000 273 -0.6352 2.00000 274 -0.6194 2.00000 275 -0.5761 2.00000 276 -0.5566 2.00000 277 -0.4895 2.00000 278 -0.4811 2.00000 279 -0.3752 2.00000 280 -0.3429 2.00000 281 4.6525 0.00000 282 5.7862 0.00000 283 5.9449 0.00000 284 6.3495 0.00000 285 6.3835 0.00000 286 6.5584 0.00000 287 6.5587 0.00000 288 6.6853 0.00000 289 6.8450 0.00000 290 6.9010 0.00000 291 7.1320 0.00000 292 7.1440 0.00000 293 7.1688 0.00000 294 7.2319 0.00000 295 7.2918 0.00000 296 7.3400 0.00000 297 7.3511 0.00000 298 7.3738 0.00000 299 7.6644 0.00000 300 7.7029 0.00000 301 7.7308 0.00000 302 7.7317 0.00000 303 7.7322 0.00000 304 7.7639 0.00000 305 7.7874 0.00000 306 7.8432 0.00000 307 7.8813 0.00000 308 7.8850 0.00000 309 7.9172 0.00000 310 7.9300 0.00000 311 7.9710 0.00000 312 7.9798 0.00000 313 8.0039 0.00000 314 8.0369 0.00000 315 8.0856 0.00000 316 8.1139 0.00000 317 8.1256 0.00000 318 8.1515 0.00000 319 8.1787 0.00000 320 8.2019 0.00000 321 8.2539 0.00000 322 8.2752 0.00000 323 8.3139 0.00000 324 8.4092 0.00000 325 8.4240 0.00000 326 8.4322 0.00000 327 8.4347 0.00000 328 8.4448 0.00000 329 8.5333 0.00000 330 8.5493 0.00000 331 8.6329 0.00000 332 8.6410 0.00000 333 8.6666 0.00000 334 8.6874 0.00000 335 8.7173 0.00000 336 8.7729 0.00000 337 8.8233 0.00000 338 8.8354 0.00000 339 8.9179 0.00000 340 8.9181 0.00000 341 8.9191 0.00000 342 8.9395 0.00000 343 8.9850 0.00000 344 9.0185 0.00000 345 9.0451 0.00000 346 9.1036 0.00000 347 9.1289 0.00000 348 9.1369 0.00000 349 9.1689 0.00000 350 9.2018 0.00000 351 9.2109 0.00000 352 9.2729 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0750 2.00000 2 -28.0750 2.00000 3 -27.6013 2.00000 4 -27.6013 2.00000 5 -27.5507 2.00000 6 -27.5507 2.00000 7 -27.5439 2.00000 8 -27.5439 2.00000 9 -23.5578 2.00000 10 -23.5496 2.00000 11 -23.4862 2.00000 12 -23.4811 2.00000 13 -23.0601 2.00000 14 -23.0537 2.00000 15 -23.0025 2.00000 16 -22.9990 2.00000 17 -19.9810 2.00000 18 -19.9687 2.00000 19 -19.8478 2.00000 20 -19.8371 2.00000 21 -19.8278 2.00000 22 -19.8009 2.00000 23 -19.7885 2.00000 24 -19.7881 2.00000 25 -19.6533 2.00000 26 -19.6532 2.00000 27 -19.6425 2.00000 28 -19.6425 2.00000 29 -19.6404 2.00000 30 -19.6092 2.00000 31 -19.5826 2.00000 32 -19.5715 2.00000 33 -19.5545 2.00000 34 -19.5499 2.00000 35 -19.5316 2.00000 36 -19.4900 2.00000 37 -19.3651 2.00000 38 -19.3495 2.00000 39 -19.3135 2.00000 40 -19.3020 2.00000 41 -19.2905 2.00000 42 -19.2884 2.00000 43 -19.2434 2.00000 44 -19.2373 2.00000 45 -19.2357 2.00000 46 -19.2144 2.00000 47 -19.1850 2.00000 48 -19.1769 2.00000 49 -19.1265 2.00000 50 -19.1249 2.00000 51 -18.9184 2.00000 52 -18.8760 2.00000 53 -18.8609 2.00000 54 -18.8474 2.00000 55 -18.8362 2.00000 56 -18.8157 2.00000 57 -18.7984 2.00000 58 -18.7975 2.00000 59 -18.7456 2.00000 60 -18.7326 2.00000 61 -18.6940 2.00000 62 -18.6778 2.00000 63 -13.4707 2.00000 64 -13.4703 2.00000 65 -13.0313 2.00000 66 -13.0293 2.00000 67 -12.9099 2.00000 68 -12.9094 2.00000 69 -12.7685 2.00000 70 -12.7679 2.00000 71 -11.5927 2.00000 72 -11.5922 2.00000 73 -11.5774 2.00000 74 -11.5765 2.00000 75 -11.5428 2.00000 76 -11.5427 2.00000 77 -11.1558 2.00000 78 -11.1557 2.00000 79 -11.1410 2.00000 80 -11.1405 2.00000 81 -11.1150 2.00000 82 -11.1147 2.00000 83 -11.1133 2.00000 84 -11.1127 2.00000 85 -11.0893 2.00000 86 -11.0890 2.00000 87 -11.0695 2.00000 88 -11.0694 2.00000 89 -11.0448 2.00000 90 -11.0445 2.00000 91 -11.0410 2.00000 92 -11.0409 2.00000 93 -11.0295 2.00000 94 -11.0294 2.00000 95 -9.5748 2.00000 96 -9.4078 2.00000 97 -9.3420 2.00000 98 -9.1896 2.00000 99 -8.9542 2.00000 100 -8.8035 2.00000 101 -8.7426 2.00000 102 -8.6233 2.00000 103 -8.0616 2.00000 104 -8.0259 2.00000 105 -7.7876 2.00000 106 -7.7715 2.00000 107 -7.7243 2.00000 108 -7.7081 2.00000 109 -7.6814 2.00000 110 -7.6063 2.00000 111 -7.5965 2.00000 112 -7.5398 2.00000 113 -7.5072 2.00000 114 -7.4967 2.00000 115 -7.4692 2.00000 116 -7.4129 2.00000 117 -7.4049 2.00000 118 -7.3961 2.00000 119 -7.3891 2.00000 120 -7.3290 2.00000 121 -7.2548 2.00000 122 -7.2033 2.00000 123 -7.1642 2.00000 124 -7.1337 2.00000 125 -7.0439 2.00000 126 -7.0050 2.00000 127 -6.9704 2.00000 128 -6.9521 2.00000 129 -6.7807 2.00000 130 -6.7224 2.00000 131 -6.6718 2.00000 132 -6.6704 2.00000 133 -6.6496 2.00000 134 -6.6028 2.00000 135 -6.5671 2.00000 136 -6.5530 2.00000 137 -6.4370 2.00000 138 -6.3543 2.00000 139 -6.2804 2.00000 140 -6.2533 2.00000 141 -6.2497 2.00000 142 -6.1303 2.00000 143 -6.1100 2.00000 144 -6.1079 2.00000 145 -5.9177 2.00000 146 -5.8917 2.00000 147 -5.7165 2.00000 148 -5.6902 2.00000 149 -5.4183 2.00000 150 -5.4000 2.00000 151 -5.2461 2.00000 152 -5.1928 2.00000 153 -4.9965 2.00000 154 -4.9756 2.00000 155 -4.8555 2.00000 156 -4.8173 2.00000 157 -4.7480 2.00000 158 -4.7278 2.00000 159 -4.7075 2.00000 160 -4.6624 2.00000 161 -4.6291 2.00000 162 -4.5558 2.00000 163 -4.4904 2.00000 164 -4.4877 2.00000 165 -4.3662 2.00000 166 -4.3540 2.00000 167 -4.1714 2.00000 168 -4.1405 2.00000 169 -3.9116 2.00000 170 -3.8013 2.00000 171 -3.7839 2.00000 172 -3.7585 2.00000 173 -3.6953 2.00000 174 -3.6789 2.00000 175 -3.6103 2.00000 176 -3.5727 2.00000 177 -3.4783 2.00000 178 -3.4774 2.00000 179 -3.4529 2.00000 180 -3.4092 2.00000 181 -3.3248 2.00000 182 -3.2763 2.00000 183 -3.2555 2.00000 184 -3.2418 2.00000 185 -3.2008 2.00000 186 -3.1939 2.00000 187 -3.1753 2.00000 188 -3.1507 2.00000 189 -3.1469 2.00000 190 -3.1036 2.00000 191 -3.0799 2.00000 192 -3.0154 2.00000 193 -2.9785 2.00000 194 -2.9527 2.00000 195 -2.9354 2.00000 196 -2.8657 2.00000 197 -2.8504 2.00000 198 -2.7986 2.00000 199 -2.7582 2.00000 200 -2.7531 2.00000 201 -2.7526 2.00000 202 -2.7073 2.00000 203 -2.5358 2.00000 204 -2.5272 2.00000 205 -2.5172 2.00000 206 -2.5095 2.00000 207 -2.4859 2.00000 208 -2.4830 2.00000 209 -2.3957 2.00000 210 -2.3507 2.00000 211 -2.3239 2.00000 212 -2.3210 2.00000 213 -2.2753 2.00000 214 -2.2749 2.00000 215 -2.2480 2.00000 216 -2.2342 2.00000 217 -2.1517 2.00000 218 -2.1357 2.00000 219 -2.0084 2.00000 220 -2.0022 2.00000 221 -1.9700 2.00000 222 -1.9414 2.00000 223 -1.8341 2.00000 224 -1.8144 2.00000 225 -1.8096 2.00000 226 -1.7706 2.00000 227 -1.7604 2.00000 228 -1.7009 2.00000 229 -1.6402 2.00000 230 -1.6368 2.00000 231 -1.5757 2.00000 232 -1.5687 2.00000 233 -1.5564 2.00000 234 -1.5086 2.00000 235 -1.4531 2.00000 236 -1.3872 2.00000 237 -1.3816 2.00000 238 -1.3504 2.00000 239 -1.3248 2.00000 240 -1.3026 2.00000 241 -1.3006 2.00000 242 -1.2897 2.00000 243 -1.2781 2.00000 244 -1.2447 2.00000 245 -1.2431 2.00000 246 -1.2431 2.00000 247 -1.1769 2.00000 248 -1.1585 2.00000 249 -1.1562 2.00000 250 -1.1201 2.00000 251 -1.0907 2.00000 252 -1.0859 2.00000 253 -1.0766 2.00000 254 -1.0460 2.00000 255 -1.0321 2.00000 256 -0.9752 2.00000 257 -0.9627 2.00000 258 -0.9398 2.00000 259 -0.9361 2.00000 260 -0.9109 2.00000 261 -0.9089 2.00000 262 -0.8783 2.00000 263 -0.8575 2.00000 264 -0.8501 2.00000 265 -0.8183 2.00000 266 -0.8141 2.00000 267 -0.7956 2.00000 268 -0.7413 2.00000 269 -0.6964 2.00000 270 -0.6787 2.00000 271 -0.6698 2.00000 272 -0.6507 2.00000 273 -0.6407 2.00000 274 -0.6342 2.00000 275 -0.5742 2.00000 276 -0.5662 2.00000 277 -0.5320 2.00000 278 -0.4119 2.00000 279 -0.3867 2.00000 280 -0.3647 2.00000 281 5.0245 0.00000 282 5.1470 0.00000 283 6.1049 0.00000 284 6.1390 0.00000 285 6.4747 0.00000 286 6.5546 0.00000 287 6.5659 0.00000 288 6.7707 0.00000 289 6.9396 0.00000 290 7.0915 0.00000 291 7.1184 0.00000 292 7.1248 0.00000 293 7.2410 0.00000 294 7.2545 0.00000 295 7.3120 0.00000 296 7.3938 0.00000 297 7.4078 0.00000 298 7.5274 0.00000 299 7.5392 0.00000 300 7.5737 0.00000 301 7.6183 0.00000 302 7.6870 0.00000 303 7.7311 0.00000 304 7.7446 0.00000 305 7.7986 0.00000 306 7.7997 0.00000 307 7.8515 0.00000 308 7.8837 0.00000 309 7.9041 0.00000 310 7.9116 0.00000 311 7.9589 0.00000 312 7.9632 0.00000 313 8.0313 0.00000 314 8.0320 0.00000 315 8.0659 0.00000 316 8.0785 0.00000 317 8.1620 0.00000 318 8.1913 0.00000 319 8.2076 0.00000 320 8.2479 0.00000 321 8.2592 0.00000 322 8.2736 0.00000 323 8.3289 0.00000 324 8.3646 0.00000 325 8.3809 0.00000 326 8.4063 0.00000 327 8.4210 0.00000 328 8.4365 0.00000 329 8.5084 0.00000 330 8.5381 0.00000 331 8.5813 0.00000 332 8.5861 0.00000 333 8.6449 0.00000 334 8.7380 0.00000 335 8.7398 0.00000 336 8.8260 0.00000 337 8.8322 0.00000 338 8.8476 0.00000 339 8.8746 0.00000 340 8.9346 0.00000 341 8.9495 0.00000 342 8.9499 0.00000 343 8.9782 0.00000 344 8.9926 0.00000 345 9.0348 0.00000 346 9.0653 0.00000 347 9.1429 0.00000 348 9.1568 0.00000 349 9.1999 0.00000 350 9.2165 0.00000 351 9.2336 0.00000 352 9.2620 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0750 2.00000 2 -28.0750 2.00000 3 -27.6014 2.00000 4 -27.6012 2.00000 5 -27.5508 2.00000 6 -27.5506 2.00000 7 -27.5439 2.00000 8 -27.5438 2.00000 9 -23.5571 2.00000 10 -23.5504 2.00000 11 -23.4870 2.00000 12 -23.4803 2.00000 13 -23.0606 2.00000 14 -23.0531 2.00000 15 -23.0019 2.00000 16 -22.9996 2.00000 17 -19.9843 2.00000 18 -19.9652 2.00000 19 -19.8468 2.00000 20 -19.8407 2.00000 21 -19.8198 2.00000 22 -19.8050 2.00000 23 -19.7899 2.00000 24 -19.7882 2.00000 25 -19.6564 2.00000 26 -19.6501 2.00000 27 -19.6439 2.00000 28 -19.6416 2.00000 29 -19.6396 2.00000 30 -19.6121 2.00000 31 -19.5838 2.00000 32 -19.5725 2.00000 33 -19.5511 2.00000 34 -19.5486 2.00000 35 -19.5339 2.00000 36 -19.4890 2.00000 37 -19.3616 2.00000 38 -19.3514 2.00000 39 -19.3181 2.00000 40 -19.2961 2.00000 41 -19.2927 2.00000 42 -19.2889 2.00000 43 -19.2412 2.00000 44 -19.2396 2.00000 45 -19.2313 2.00000 46 -19.2213 2.00000 47 -19.1870 2.00000 48 -19.1709 2.00000 49 -19.1292 2.00000 50 -19.1239 2.00000 51 -18.9180 2.00000 52 -18.8767 2.00000 53 -18.8605 2.00000 54 -18.8485 2.00000 55 -18.8362 2.00000 56 -18.8150 2.00000 57 -18.7989 2.00000 58 -18.7968 2.00000 59 -18.7456 2.00000 60 -18.7327 2.00000 61 -18.6944 2.00000 62 -18.6777 2.00000 63 -13.4715 2.00000 64 -13.4696 2.00000 65 -13.0316 2.00000 66 -13.0289 2.00000 67 -12.9103 2.00000 68 -12.9087 2.00000 69 -12.7699 2.00000 70 -12.7664 2.00000 71 -11.5933 2.00000 72 -11.5919 2.00000 73 -11.5772 2.00000 74 -11.5766 2.00000 75 -11.5429 2.00000 76 -11.5426 2.00000 77 -11.1587 2.00000 78 -11.1493 2.00000 79 -11.1463 2.00000 80 -11.1352 2.00000 81 -11.1222 2.00000 82 -11.1187 2.00000 83 -11.1113 2.00000 84 -11.1040 2.00000 85 -11.0950 2.00000 86 -11.0875 2.00000 87 -11.0715 2.00000 88 -11.0671 2.00000 89 -11.0459 2.00000 90 -11.0432 2.00000 91 -11.0423 2.00000 92 -11.0391 2.00000 93 -11.0302 2.00000 94 -11.0290 2.00000 95 -9.5769 2.00000 96 -9.3970 2.00000 97 -9.3442 2.00000 98 -9.1843 2.00000 99 -8.9631 2.00000 100 -8.7964 2.00000 101 -8.7961 2.00000 102 -8.5739 2.00000 103 -8.0759 2.00000 104 -7.9963 2.00000 105 -7.7979 2.00000 106 -7.7941 2.00000 107 -7.7099 2.00000 108 -7.7061 2.00000 109 -7.6892 2.00000 110 -7.6520 2.00000 111 -7.5721 2.00000 112 -7.5032 2.00000 113 -7.4954 2.00000 114 -7.4842 2.00000 115 -7.4560 2.00000 116 -7.4396 2.00000 117 -7.4312 2.00000 118 -7.3844 2.00000 119 -7.3656 2.00000 120 -7.3386 2.00000 121 -7.2565 2.00000 122 -7.2288 2.00000 123 -7.1868 2.00000 124 -7.1257 2.00000 125 -7.0598 2.00000 126 -6.9986 2.00000 127 -6.9350 2.00000 128 -6.9075 2.00000 129 -6.8621 2.00000 130 -6.7341 2.00000 131 -6.6637 2.00000 132 -6.6540 2.00000 133 -6.6490 2.00000 134 -6.5822 2.00000 135 -6.5737 2.00000 136 -6.5451 2.00000 137 -6.4159 2.00000 138 -6.3867 2.00000 139 -6.2778 2.00000 140 -6.2540 2.00000 141 -6.2448 2.00000 142 -6.1276 2.00000 143 -6.1205 2.00000 144 -6.1006 2.00000 145 -5.9283 2.00000 146 -5.8824 2.00000 147 -5.7072 2.00000 148 -5.6952 2.00000 149 -5.4519 2.00000 150 -5.3559 2.00000 151 -5.2665 2.00000 152 -5.1912 2.00000 153 -5.0263 2.00000 154 -4.9461 2.00000 155 -4.8646 2.00000 156 -4.7862 2.00000 157 -4.7195 2.00000 158 -4.7106 2.00000 159 -4.6961 2.00000 160 -4.6875 2.00000 161 -4.6602 2.00000 162 -4.5645 2.00000 163 -4.5513 2.00000 164 -4.4278 2.00000 165 -4.3725 2.00000 166 -4.3623 2.00000 167 -4.1758 2.00000 168 -4.1357 2.00000 169 -3.9276 2.00000 170 -3.7812 2.00000 171 -3.7756 2.00000 172 -3.7730 2.00000 173 -3.7116 2.00000 174 -3.6851 2.00000 175 -3.5802 2.00000 176 -3.5621 2.00000 177 -3.4935 2.00000 178 -3.4786 2.00000 179 -3.4356 2.00000 180 -3.4184 2.00000 181 -3.3333 2.00000 182 -3.2913 2.00000 183 -3.2543 2.00000 184 -3.2401 2.00000 185 -3.2123 2.00000 186 -3.1823 2.00000 187 -3.1796 2.00000 188 -3.1603 2.00000 189 -3.1113 2.00000 190 -3.1095 2.00000 191 -3.0674 2.00000 192 -3.0603 2.00000 193 -2.9822 2.00000 194 -2.9412 2.00000 195 -2.8968 2.00000 196 -2.8572 2.00000 197 -2.8290 2.00000 198 -2.7905 2.00000 199 -2.7837 2.00000 200 -2.7827 2.00000 201 -2.7244 2.00000 202 -2.7063 2.00000 203 -2.5649 2.00000 204 -2.5321 2.00000 205 -2.5162 2.00000 206 -2.4941 2.00000 207 -2.4901 2.00000 208 -2.4576 2.00000 209 -2.4072 2.00000 210 -2.3519 2.00000 211 -2.3518 2.00000 212 -2.2863 2.00000 213 -2.2793 2.00000 214 -2.2618 2.00000 215 -2.2500 2.00000 216 -2.2430 2.00000 217 -2.1528 2.00000 218 -2.1443 2.00000 219 -2.0231 2.00000 220 -1.9795 2.00000 221 -1.9323 2.00000 222 -1.9312 2.00000 223 -1.8616 2.00000 224 -1.8363 2.00000 225 -1.8278 2.00000 226 -1.7929 2.00000 227 -1.7473 2.00000 228 -1.7019 2.00000 229 -1.6408 2.00000 230 -1.6197 2.00000 231 -1.5789 2.00000 232 -1.5672 2.00000 233 -1.5631 2.00000 234 -1.4973 2.00000 235 -1.4327 2.00000 236 -1.4235 2.00000 237 -1.3735 2.00000 238 -1.3545 2.00000 239 -1.3223 2.00000 240 -1.3137 2.00000 241 -1.3122 2.00000 242 -1.2929 2.00000 243 -1.2900 2.00000 244 -1.2531 2.00000 245 -1.2497 2.00000 246 -1.2098 2.00000 247 -1.2055 2.00000 248 -1.1553 2.00000 249 -1.1298 2.00000 250 -1.1287 2.00000 251 -1.1046 2.00000 252 -1.0576 2.00000 253 -1.0494 2.00000 254 -1.0402 2.00000 255 -1.0002 2.00000 256 -0.9849 2.00000 257 -0.9755 2.00000 258 -0.9589 2.00000 259 -0.9552 2.00000 260 -0.9334 2.00000 261 -0.8993 2.00000 262 -0.8591 2.00000 263 -0.8586 2.00000 264 -0.8575 2.00000 265 -0.8259 2.00000 266 -0.7987 2.00000 267 -0.7865 2.00000 268 -0.7411 2.00000 269 -0.6944 2.00000 270 -0.6897 2.00000 271 -0.6712 2.00000 272 -0.6496 2.00000 273 -0.6433 2.00000 274 -0.6302 2.00000 275 -0.5800 2.00000 276 -0.5627 2.00000 277 -0.5239 2.00000 278 -0.4532 2.00000 279 -0.3819 2.00000 280 -0.3371 2.00000 281 5.2276 0.00000 282 5.3619 0.00000 283 5.4073 0.00000 284 6.0030 0.00000 285 6.4923 0.00000 286 6.6309 0.00000 287 6.8385 0.00000 288 6.8453 0.00000 289 7.0080 0.00000 290 7.1286 0.00000 291 7.1332 0.00000 292 7.1669 0.00000 293 7.1733 0.00000 294 7.3444 0.00000 295 7.3536 0.00000 296 7.3823 0.00000 297 7.4109 0.00000 298 7.4529 0.00000 299 7.5679 0.00000 300 7.5687 0.00000 301 7.5767 0.00000 302 7.6889 0.00000 303 7.7182 0.00000 304 7.7206 0.00000 305 7.7957 0.00000 306 7.8011 0.00000 307 7.8375 0.00000 308 7.8411 0.00000 309 7.8921 0.00000 310 7.9033 0.00000 311 7.9390 0.00000 312 7.9919 0.00000 313 8.0212 0.00000 314 8.0235 0.00000 315 8.1089 0.00000 316 8.1133 0.00000 317 8.1560 0.00000 318 8.1666 0.00000 319 8.1789 0.00000 320 8.2142 0.00000 321 8.2257 0.00000 322 8.2501 0.00000 323 8.3662 0.00000 324 8.4032 0.00000 325 8.4152 0.00000 326 8.4350 0.00000 327 8.4416 0.00000 328 8.4914 0.00000 329 8.5101 0.00000 330 8.5569 0.00000 331 8.5908 0.00000 332 8.6412 0.00000 333 8.6736 0.00000 334 8.7511 0.00000 335 8.7737 0.00000 336 8.7740 0.00000 337 8.7880 0.00000 338 8.8145 0.00000 339 8.8158 0.00000 340 8.8508 0.00000 341 8.8536 0.00000 342 8.9018 0.00000 343 8.9386 0.00000 344 8.9987 0.00000 345 9.0441 0.00000 346 9.0525 0.00000 347 9.0539 0.00000 348 9.0915 0.00000 349 9.1374 0.00000 350 9.2154 0.00000 351 9.2581 0.00000 352 9.2925 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0750 2.00000 2 -28.0750 2.00000 3 -27.6014 2.00000 4 -27.6012 2.00000 5 -27.5507 2.00000 6 -27.5506 2.00000 7 -27.5439 2.00000 8 -27.5438 2.00000 9 -23.5584 2.00000 10 -23.5486 2.00000 11 -23.4852 2.00000 12 -23.4818 2.00000 13 -23.0596 2.00000 14 -23.0544 2.00000 15 -23.0032 2.00000 16 -22.9984 2.00000 17 -19.9878 2.00000 18 -19.9714 2.00000 19 -19.8459 2.00000 20 -19.8422 2.00000 21 -19.8198 2.00000 22 -19.8058 2.00000 23 -19.7882 2.00000 24 -19.7762 2.00000 25 -19.6581 2.00000 26 -19.6511 2.00000 27 -19.6434 2.00000 28 -19.6367 2.00000 29 -19.6306 2.00000 30 -19.6207 2.00000 31 -19.5815 2.00000 32 -19.5685 2.00000 33 -19.5570 2.00000 34 -19.5506 2.00000 35 -19.5410 2.00000 36 -19.4785 2.00000 37 -19.3649 2.00000 38 -19.3472 2.00000 39 -19.3104 2.00000 40 -19.3065 2.00000 41 -19.2887 2.00000 42 -19.2880 2.00000 43 -19.2472 2.00000 44 -19.2401 2.00000 45 -19.2329 2.00000 46 -19.2006 2.00000 47 -19.1816 2.00000 48 -19.1761 2.00000 49 -19.1393 2.00000 50 -19.1272 2.00000 51 -18.9184 2.00000 52 -18.8765 2.00000 53 -18.8625 2.00000 54 -18.8494 2.00000 55 -18.8364 2.00000 56 -18.8163 2.00000 57 -18.8003 2.00000 58 -18.7986 2.00000 59 -18.7450 2.00000 60 -18.7320 2.00000 61 -18.6936 2.00000 62 -18.6776 2.00000 63 -13.4749 2.00000 64 -13.4745 2.00000 65 -13.0237 2.00000 66 -13.0210 2.00000 67 -12.9119 2.00000 68 -12.9089 2.00000 69 -12.7701 2.00000 70 -12.7658 2.00000 71 -11.5933 2.00000 72 -11.5929 2.00000 73 -11.5781 2.00000 74 -11.5764 2.00000 75 -11.5444 2.00000 76 -11.5437 2.00000 77 -11.1601 2.00000 78 -11.1501 2.00000 79 -11.1466 2.00000 80 -11.1363 2.00000 81 -11.1227 2.00000 82 -11.1172 2.00000 83 -11.1122 2.00000 84 -11.1038 2.00000 85 -11.0944 2.00000 86 -11.0879 2.00000 87 -11.0714 2.00000 88 -11.0677 2.00000 89 -11.0442 2.00000 90 -11.0437 2.00000 91 -11.0432 2.00000 92 -11.0399 2.00000 93 -11.0305 2.00000 94 -11.0294 2.00000 95 -9.5537 2.00000 96 -9.3599 2.00000 97 -9.3194 2.00000 98 -9.1394 2.00000 99 -9.0189 2.00000 100 -8.8172 2.00000 101 -8.8145 2.00000 102 -8.6675 2.00000 103 -8.0497 2.00000 104 -8.0024 2.00000 105 -7.8110 2.00000 106 -7.7611 2.00000 107 -7.7398 2.00000 108 -7.7362 2.00000 109 -7.6941 2.00000 110 -7.6644 2.00000 111 -7.5513 2.00000 112 -7.5307 2.00000 113 -7.5254 2.00000 114 -7.4890 2.00000 115 -7.4470 2.00000 116 -7.4417 2.00000 117 -7.4283 2.00000 118 -7.3773 2.00000 119 -7.3456 2.00000 120 -7.2961 2.00000 121 -7.2928 2.00000 122 -7.2549 2.00000 123 -7.1288 2.00000 124 -7.1129 2.00000 125 -7.0440 2.00000 126 -6.9514 2.00000 127 -6.9471 2.00000 128 -6.9454 2.00000 129 -6.7639 2.00000 130 -6.7449 2.00000 131 -6.6707 2.00000 132 -6.6522 2.00000 133 -6.6393 2.00000 134 -6.6177 2.00000 135 -6.5879 2.00000 136 -6.5074 2.00000 137 -6.4476 2.00000 138 -6.3453 2.00000 139 -6.2814 2.00000 140 -6.2593 2.00000 141 -6.2415 2.00000 142 -6.1656 2.00000 143 -6.1466 2.00000 144 -6.0823 2.00000 145 -5.9151 2.00000 146 -5.8981 2.00000 147 -5.7310 2.00000 148 -5.6737 2.00000 149 -5.4279 2.00000 150 -5.3679 2.00000 151 -5.1935 2.00000 152 -5.1826 2.00000 153 -5.0495 2.00000 154 -4.9597 2.00000 155 -4.9188 2.00000 156 -4.7920 2.00000 157 -4.7654 2.00000 158 -4.7623 2.00000 159 -4.6747 2.00000 160 -4.6398 2.00000 161 -4.6242 2.00000 162 -4.5941 2.00000 163 -4.5277 2.00000 164 -4.4257 2.00000 165 -4.3346 2.00000 166 -4.2907 2.00000 167 -4.2500 2.00000 168 -4.2178 2.00000 169 -3.8804 2.00000 170 -3.8613 2.00000 171 -3.8118 2.00000 172 -3.7637 2.00000 173 -3.6718 2.00000 174 -3.6571 2.00000 175 -3.5942 2.00000 176 -3.5412 2.00000 177 -3.4170 2.00000 178 -3.3774 2.00000 179 -3.3346 2.00000 180 -3.3322 2.00000 181 -3.2806 2.00000 182 -3.2747 2.00000 183 -3.2526 2.00000 184 -3.2317 2.00000 185 -3.2078 2.00000 186 -3.1887 2.00000 187 -3.1744 2.00000 188 -3.1721 2.00000 189 -3.1551 2.00000 190 -3.1467 2.00000 191 -3.0699 2.00000 192 -3.0659 2.00000 193 -3.0236 2.00000 194 -3.0173 2.00000 195 -2.9035 2.00000 196 -2.8751 2.00000 197 -2.8654 2.00000 198 -2.8469 2.00000 199 -2.8311 2.00000 200 -2.7728 2.00000 201 -2.7341 2.00000 202 -2.6870 2.00000 203 -2.5826 2.00000 204 -2.5811 2.00000 205 -2.5780 2.00000 206 -2.5696 2.00000 207 -2.4926 2.00000 208 -2.4868 2.00000 209 -2.3741 2.00000 210 -2.3586 2.00000 211 -2.3105 2.00000 212 -2.2998 2.00000 213 -2.2727 2.00000 214 -2.2476 2.00000 215 -2.2458 2.00000 216 -2.2170 2.00000 217 -2.1845 2.00000 218 -2.0961 2.00000 219 -1.9945 2.00000 220 -1.9554 2.00000 221 -1.8835 2.00000 222 -1.8692 2.00000 223 -1.8505 2.00000 224 -1.8160 2.00000 225 -1.7957 2.00000 226 -1.7781 2.00000 227 -1.7544 2.00000 228 -1.7498 2.00000 229 -1.6076 2.00000 230 -1.6011 2.00000 231 -1.5892 2.00000 232 -1.5751 2.00000 233 -1.5541 2.00000 234 -1.5240 2.00000 235 -1.4349 2.00000 236 -1.4188 2.00000 237 -1.4142 2.00000 238 -1.3557 2.00000 239 -1.3389 2.00000 240 -1.2968 2.00000 241 -1.2915 2.00000 242 -1.2793 2.00000 243 -1.2686 2.00000 244 -1.2648 2.00000 245 -1.2592 2.00000 246 -1.2025 2.00000 247 -1.1989 2.00000 248 -1.1792 2.00000 249 -1.1320 2.00000 250 -1.1205 2.00000 251 -1.0634 2.00000 252 -1.0581 2.00000 253 -1.0571 2.00000 254 -1.0543 2.00000 255 -1.0149 2.00000 256 -0.9890 2.00000 257 -0.9817 2.00000 258 -0.9738 2.00000 259 -0.9474 2.00000 260 -0.9355 2.00000 261 -0.8954 2.00000 262 -0.8946 2.00000 263 -0.8934 2.00000 264 -0.8931 2.00000 265 -0.8377 2.00000 266 -0.8300 2.00000 267 -0.7950 2.00000 268 -0.7470 2.00000 269 -0.7353 2.00000 270 -0.6844 2.00000 271 -0.6813 2.00000 272 -0.6556 2.00000 273 -0.6352 2.00000 274 -0.6186 2.00000 275 -0.5778 2.00000 276 -0.5557 2.00000 277 -0.4958 2.00000 278 -0.4749 2.00000 279 -0.3782 2.00000 280 -0.3377 2.00000 281 5.2013 0.00000 282 5.4588 0.00000 283 6.2048 0.00000 284 6.2339 0.00000 285 6.3304 0.00000 286 6.3428 0.00000 287 6.6317 0.00000 288 6.7040 0.00000 289 6.8074 0.00000 290 6.8433 0.00000 291 7.0489 0.00000 292 7.1266 0.00000 293 7.1285 0.00000 294 7.1408 0.00000 295 7.1915 0.00000 296 7.2707 0.00000 297 7.3286 0.00000 298 7.3985 0.00000 299 7.5060 0.00000 300 7.6034 0.00000 301 7.6097 0.00000 302 7.6213 0.00000 303 7.7144 0.00000 304 7.7384 0.00000 305 7.7839 0.00000 306 7.8649 0.00000 307 7.8815 0.00000 308 7.9355 0.00000 309 7.9644 0.00000 310 7.9996 0.00000 311 8.0122 0.00000 312 8.0381 0.00000 313 8.0583 0.00000 314 8.0725 0.00000 315 8.1029 0.00000 316 8.1069 0.00000 317 8.1923 0.00000 318 8.2156 0.00000 319 8.2422 0.00000 320 8.2569 0.00000 321 8.2899 0.00000 322 8.2974 0.00000 323 8.3419 0.00000 324 8.3547 0.00000 325 8.4769 0.00000 326 8.4781 0.00000 327 8.5411 0.00000 328 8.5462 0.00000 329 8.5601 0.00000 330 8.5899 0.00000 331 8.6503 0.00000 332 8.6949 0.00000 333 8.7289 0.00000 334 8.7414 0.00000 335 8.7480 0.00000 336 8.7585 0.00000 337 8.8179 0.00000 338 8.8734 0.00000 339 8.9106 0.00000 340 8.9478 0.00000 341 8.9678 0.00000 342 8.9740 0.00000 343 8.9993 0.00000 344 9.0173 0.00000 345 9.0174 0.00000 346 9.1214 0.00000 347 9.1371 0.00000 348 9.1590 0.00000 349 9.1679 0.00000 350 9.2034 0.00000 351 9.2079 0.00000 352 9.2309 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0750 2.00000 2 -28.0750 2.00000 3 -27.6013 2.00000 4 -27.6013 2.00000 5 -27.5507 2.00000 6 -27.5507 2.00000 7 -27.5439 2.00000 8 -27.5439 2.00000 9 -23.5577 2.00000 10 -23.5494 2.00000 11 -23.4861 2.00000 12 -23.4810 2.00000 13 -23.0603 2.00000 14 -23.0539 2.00000 15 -23.0026 2.00000 16 -22.9991 2.00000 17 -19.9860 2.00000 18 -19.9736 2.00000 19 -19.8448 2.00000 20 -19.8396 2.00000 21 -19.8256 2.00000 22 -19.8030 2.00000 23 -19.7847 2.00000 24 -19.7814 2.00000 25 -19.6546 2.00000 26 -19.6519 2.00000 27 -19.6416 2.00000 28 -19.6403 2.00000 29 -19.6312 2.00000 30 -19.6193 2.00000 31 -19.5879 2.00000 32 -19.5686 2.00000 33 -19.5537 2.00000 34 -19.5493 2.00000 35 -19.5426 2.00000 36 -19.4782 2.00000 37 -19.3628 2.00000 38 -19.3491 2.00000 39 -19.3133 2.00000 40 -19.3016 2.00000 41 -19.2907 2.00000 42 -19.2880 2.00000 43 -19.2435 2.00000 44 -19.2389 2.00000 45 -19.2366 2.00000 46 -19.2065 2.00000 47 -19.1825 2.00000 48 -19.1701 2.00000 49 -19.1360 2.00000 50 -19.1310 2.00000 51 -18.9192 2.00000 52 -18.8763 2.00000 53 -18.8626 2.00000 54 -18.8497 2.00000 55 -18.8367 2.00000 56 -18.8157 2.00000 57 -18.7998 2.00000 58 -18.7988 2.00000 59 -18.7452 2.00000 60 -18.7322 2.00000 61 -18.6938 2.00000 62 -18.6776 2.00000 63 -13.4751 2.00000 64 -13.4743 2.00000 65 -13.0234 2.00000 66 -13.0212 2.00000 67 -12.9107 2.00000 68 -12.9102 2.00000 69 -12.7679 2.00000 70 -12.7677 2.00000 71 -11.5936 2.00000 72 -11.5930 2.00000 73 -11.5776 2.00000 74 -11.5768 2.00000 75 -11.5441 2.00000 76 -11.5439 2.00000 77 -11.1569 2.00000 78 -11.1568 2.00000 79 -11.1410 2.00000 80 -11.1406 2.00000 81 -11.1151 2.00000 82 -11.1150 2.00000 83 -11.1138 2.00000 84 -11.1133 2.00000 85 -11.0894 2.00000 86 -11.0892 2.00000 87 -11.0699 2.00000 88 -11.0697 2.00000 89 -11.0439 2.00000 90 -11.0437 2.00000 91 -11.0420 2.00000 92 -11.0418 2.00000 93 -11.0299 2.00000 94 -11.0296 2.00000 95 -9.5530 2.00000 96 -9.3604 2.00000 97 -9.3194 2.00000 98 -9.1409 2.00000 99 -9.0102 2.00000 100 -8.8284 2.00000 101 -8.8146 2.00000 102 -8.6640 2.00000 103 -8.0345 2.00000 104 -8.0141 2.00000 105 -7.8046 2.00000 106 -7.7747 2.00000 107 -7.7509 2.00000 108 -7.7201 2.00000 109 -7.6850 2.00000 110 -7.6225 2.00000 111 -7.6183 2.00000 112 -7.5483 2.00000 113 -7.5116 2.00000 114 -7.5011 2.00000 115 -7.4565 2.00000 116 -7.4046 2.00000 117 -7.3987 2.00000 118 -7.3972 2.00000 119 -7.3514 2.00000 120 -7.3202 2.00000 121 -7.2691 2.00000 122 -7.2426 2.00000 123 -7.1364 2.00000 124 -7.1093 2.00000 125 -7.0702 2.00000 126 -6.9371 2.00000 127 -6.9345 2.00000 128 -6.9180 2.00000 129 -6.8117 2.00000 130 -6.7471 2.00000 131 -6.6990 2.00000 132 -6.6679 2.00000 133 -6.6298 2.00000 134 -6.5923 2.00000 135 -6.5745 2.00000 136 -6.5180 2.00000 137 -6.4279 2.00000 138 -6.3172 2.00000 139 -6.3060 2.00000 140 -6.2559 2.00000 141 -6.2457 2.00000 142 -6.1643 2.00000 143 -6.1557 2.00000 144 -6.0818 2.00000 145 -5.9155 2.00000 146 -5.8973 2.00000 147 -5.7132 2.00000 148 -5.6936 2.00000 149 -5.4020 2.00000 150 -5.3762 2.00000 151 -5.2124 2.00000 152 -5.1921 2.00000 153 -5.0187 2.00000 154 -5.0106 2.00000 155 -4.8496 2.00000 156 -4.8163 2.00000 157 -4.7508 2.00000 158 -4.7270 2.00000 159 -4.7180 2.00000 160 -4.6586 2.00000 161 -4.6210 2.00000 162 -4.5895 2.00000 163 -4.4894 2.00000 164 -4.4775 2.00000 165 -4.3336 2.00000 166 -4.2976 2.00000 167 -4.2579 2.00000 168 -4.2097 2.00000 169 -3.8899 2.00000 170 -3.8588 2.00000 171 -3.8151 2.00000 172 -3.7547 2.00000 173 -3.6645 2.00000 174 -3.6631 2.00000 175 -3.5885 2.00000 176 -3.5333 2.00000 177 -3.4039 2.00000 178 -3.3978 2.00000 179 -3.3348 2.00000 180 -3.3295 2.00000 181 -3.3090 2.00000 182 -3.2683 2.00000 183 -3.2609 2.00000 184 -3.2301 2.00000 185 -3.2256 2.00000 186 -3.1810 2.00000 187 -3.1781 2.00000 188 -3.1507 2.00000 189 -3.1286 2.00000 190 -3.1278 2.00000 191 -3.0863 2.00000 192 -3.0465 2.00000 193 -3.0303 2.00000 194 -3.0204 2.00000 195 -2.9018 2.00000 196 -2.8620 2.00000 197 -2.8478 2.00000 198 -2.8443 2.00000 199 -2.8005 2.00000 200 -2.7901 2.00000 201 -2.7397 2.00000 202 -2.7360 2.00000 203 -2.5920 2.00000 204 -2.5890 2.00000 205 -2.5750 2.00000 206 -2.5647 2.00000 207 -2.4919 2.00000 208 -2.4849 2.00000 209 -2.3595 2.00000 210 -2.3219 2.00000 211 -2.3140 2.00000 212 -2.3104 2.00000 213 -2.2822 2.00000 214 -2.2640 2.00000 215 -2.2312 2.00000 216 -2.2311 2.00000 217 -2.1826 2.00000 218 -2.1129 2.00000 219 -2.0002 2.00000 220 -1.9571 2.00000 221 -1.8781 2.00000 222 -1.8644 2.00000 223 -1.8568 2.00000 224 -1.8173 2.00000 225 -1.7908 2.00000 226 -1.7774 2.00000 227 -1.7699 2.00000 228 -1.7546 2.00000 229 -1.6166 2.00000 230 -1.6045 2.00000 231 -1.5878 2.00000 232 -1.5701 2.00000 233 -1.5212 2.00000 234 -1.5209 2.00000 235 -1.4498 2.00000 236 -1.4125 2.00000 237 -1.4095 2.00000 238 -1.3636 2.00000 239 -1.3355 2.00000 240 -1.3018 2.00000 241 -1.2857 2.00000 242 -1.2716 2.00000 243 -1.2700 2.00000 244 -1.2615 2.00000 245 -1.2576 2.00000 246 -1.2251 2.00000 247 -1.1849 2.00000 248 -1.1721 2.00000 249 -1.1553 2.00000 250 -1.1057 2.00000 251 -1.0849 2.00000 252 -1.0826 2.00000 253 -1.0452 2.00000 254 -1.0332 2.00000 255 -1.0192 2.00000 256 -0.9896 2.00000 257 -0.9787 2.00000 258 -0.9611 2.00000 259 -0.9526 2.00000 260 -0.9393 2.00000 261 -0.9019 2.00000 262 -0.8988 2.00000 263 -0.8927 2.00000 264 -0.8844 2.00000 265 -0.8197 2.00000 266 -0.8181 2.00000 267 -0.7925 2.00000 268 -0.7411 2.00000 269 -0.7314 2.00000 270 -0.6847 2.00000 271 -0.6820 2.00000 272 -0.6529 2.00000 273 -0.6445 2.00000 274 -0.6349 2.00000 275 -0.5751 2.00000 276 -0.5659 2.00000 277 -0.5401 2.00000 278 -0.4095 2.00000 279 -0.3828 2.00000 280 -0.3633 2.00000 281 5.3919 0.00000 282 5.6637 0.00000 283 5.7605 0.00000 284 5.8852 0.00000 285 6.4208 0.00000 286 6.4517 0.00000 287 6.5776 0.00000 288 6.6549 0.00000 289 6.8352 0.00000 290 6.9112 0.00000 291 7.0695 0.00000 292 7.1252 0.00000 293 7.1664 0.00000 294 7.2170 0.00000 295 7.2387 0.00000 296 7.4002 0.00000 297 7.4173 0.00000 298 7.4780 0.00000 299 7.4960 0.00000 300 7.5809 0.00000 301 7.5891 0.00000 302 7.6550 0.00000 303 7.7004 0.00000 304 7.7759 0.00000 305 7.8368 0.00000 306 7.8440 0.00000 307 7.8649 0.00000 308 7.8672 0.00000 309 7.9335 0.00000 310 7.9521 0.00000 311 7.9702 0.00000 312 7.9773 0.00000 313 8.0538 0.00000 314 8.0787 0.00000 315 8.1022 0.00000 316 8.1136 0.00000 317 8.1391 0.00000 318 8.1455 0.00000 319 8.2518 0.00000 320 8.2518 0.00000 321 8.3436 0.00000 322 8.3542 0.00000 323 8.3768 0.00000 324 8.3839 0.00000 325 8.4103 0.00000 326 8.4632 0.00000 327 8.5036 0.00000 328 8.5257 0.00000 329 8.5665 0.00000 330 8.5872 0.00000 331 8.6069 0.00000 332 8.6344 0.00000 333 8.6683 0.00000 334 8.7284 0.00000 335 8.7567 0.00000 336 8.7670 0.00000 337 8.8255 0.00000 338 8.8508 0.00000 339 8.9300 0.00000 340 8.9391 0.00000 341 8.9445 0.00000 342 8.9957 0.00000 343 9.0160 0.00000 344 9.0247 0.00000 345 9.0810 0.00000 346 9.0945 0.00000 347 9.1307 0.00000 348 9.1310 0.00000 349 9.1951 0.00000 350 9.2218 0.00000 351 9.2259 0.00000 352 9.2565 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0750 2.00000 2 -28.0750 2.00000 3 -27.6014 2.00000 4 -27.6012 2.00000 5 -27.5507 2.00000 6 -27.5506 2.00000 7 -27.5439 2.00000 8 -27.5439 2.00000 9 -23.5569 2.00000 10 -23.5502 2.00000 11 -23.4870 2.00000 12 -23.4802 2.00000 13 -23.0608 2.00000 14 -23.0533 2.00000 15 -23.0021 2.00000 16 -22.9997 2.00000 17 -19.9892 2.00000 18 -19.9698 2.00000 19 -19.8437 2.00000 20 -19.8418 2.00000 21 -19.8226 2.00000 22 -19.8008 2.00000 23 -19.7870 2.00000 24 -19.7840 2.00000 25 -19.6552 2.00000 26 -19.6488 2.00000 27 -19.6423 2.00000 28 -19.6403 2.00000 29 -19.6356 2.00000 30 -19.6187 2.00000 31 -19.5859 2.00000 32 -19.5685 2.00000 33 -19.5499 2.00000 34 -19.5496 2.00000 35 -19.5471 2.00000 36 -19.4778 2.00000 37 -19.3594 2.00000 38 -19.3508 2.00000 39 -19.3177 2.00000 40 -19.2964 2.00000 41 -19.2925 2.00000 42 -19.2879 2.00000 43 -19.2427 2.00000 44 -19.2388 2.00000 45 -19.2338 2.00000 46 -19.2146 2.00000 47 -19.1827 2.00000 48 -19.1637 2.00000 49 -19.1348 2.00000 50 -19.1341 2.00000 51 -18.9184 2.00000 52 -18.8774 2.00000 53 -18.8625 2.00000 54 -18.8503 2.00000 55 -18.8370 2.00000 56 -18.8150 2.00000 57 -18.7993 2.00000 58 -18.7989 2.00000 59 -18.7451 2.00000 60 -18.7323 2.00000 61 -18.6941 2.00000 62 -18.6776 2.00000 63 -13.4757 2.00000 64 -13.4737 2.00000 65 -13.0231 2.00000 66 -13.0214 2.00000 67 -12.9114 2.00000 68 -12.9094 2.00000 69 -12.7701 2.00000 70 -12.7655 2.00000 71 -11.5938 2.00000 72 -11.5931 2.00000 73 -11.5789 2.00000 74 -11.5755 2.00000 75 -11.5442 2.00000 76 -11.5439 2.00000 77 -11.1598 2.00000 78 -11.1504 2.00000 79 -11.1470 2.00000 80 -11.1357 2.00000 81 -11.1221 2.00000 82 -11.1181 2.00000 83 -11.1116 2.00000 84 -11.1053 2.00000 85 -11.0952 2.00000 86 -11.0874 2.00000 87 -11.0715 2.00000 88 -11.0673 2.00000 89 -11.0446 2.00000 90 -11.0445 2.00000 91 -11.0429 2.00000 92 -11.0395 2.00000 93 -11.0303 2.00000 94 -11.0290 2.00000 95 -9.5505 2.00000 96 -9.3628 2.00000 97 -9.3185 2.00000 98 -9.1432 2.00000 99 -9.0028 2.00000 100 -8.8296 2.00000 101 -8.8244 2.00000 102 -8.6592 2.00000 103 -8.0463 2.00000 104 -7.9885 2.00000 105 -7.8037 2.00000 106 -7.8030 2.00000 107 -7.7445 2.00000 108 -7.7145 2.00000 109 -7.6838 2.00000 110 -7.6596 2.00000 111 -7.5594 2.00000 112 -7.5380 2.00000 113 -7.5117 2.00000 114 -7.5038 2.00000 115 -7.4585 2.00000 116 -7.4367 2.00000 117 -7.4002 2.00000 118 -7.3918 2.00000 119 -7.3637 2.00000 120 -7.3159 2.00000 121 -7.2763 2.00000 122 -7.2125 2.00000 123 -7.1595 2.00000 124 -7.1190 2.00000 125 -7.0386 2.00000 126 -6.9370 2.00000 127 -6.9274 2.00000 128 -6.9197 2.00000 129 -6.8336 2.00000 130 -6.7528 2.00000 131 -6.6859 2.00000 132 -6.6676 2.00000 133 -6.6558 2.00000 134 -6.6087 2.00000 135 -6.5495 2.00000 136 -6.5092 2.00000 137 -6.4194 2.00000 138 -6.3186 2.00000 139 -6.3014 2.00000 140 -6.2549 2.00000 141 -6.2448 2.00000 142 -6.1909 2.00000 143 -6.1367 2.00000 144 -6.0801 2.00000 145 -5.9326 2.00000 146 -5.8737 2.00000 147 -5.7190 2.00000 148 -5.7013 2.00000 149 -5.4170 2.00000 150 -5.3239 2.00000 151 -5.2443 2.00000 152 -5.1876 2.00000 153 -5.0461 2.00000 154 -4.9970 2.00000 155 -4.8880 2.00000 156 -4.7708 2.00000 157 -4.7333 2.00000 158 -4.7172 2.00000 159 -4.6919 2.00000 160 -4.6914 2.00000 161 -4.6264 2.00000 162 -4.5836 2.00000 163 -4.5415 2.00000 164 -4.4546 2.00000 165 -4.3247 2.00000 166 -4.3070 2.00000 167 -4.2575 2.00000 168 -4.2126 2.00000 169 -3.8930 2.00000 170 -3.8538 2.00000 171 -3.8227 2.00000 172 -3.7508 2.00000 173 -3.6725 2.00000 174 -3.6665 2.00000 175 -3.5451 2.00000 176 -3.5284 2.00000 177 -3.4239 2.00000 178 -3.4021 2.00000 179 -3.3349 2.00000 180 -3.3034 2.00000 181 -3.3030 2.00000 182 -3.2978 2.00000 183 -3.2695 2.00000 184 -3.2321 2.00000 185 -3.2155 2.00000 186 -3.1820 2.00000 187 -3.1548 2.00000 188 -3.1365 2.00000 189 -3.1234 2.00000 190 -3.1215 2.00000 191 -3.0907 2.00000 192 -3.0761 2.00000 193 -3.0530 2.00000 194 -3.0195 2.00000 195 -2.9044 2.00000 196 -2.8996 2.00000 197 -2.8448 2.00000 198 -2.8021 2.00000 199 -2.7807 2.00000 200 -2.7754 2.00000 201 -2.7411 2.00000 202 -2.7403 2.00000 203 -2.6027 2.00000 204 -2.5915 2.00000 205 -2.5759 2.00000 206 -2.5594 2.00000 207 -2.4812 2.00000 208 -2.4757 2.00000 209 -2.4016 2.00000 210 -2.3226 2.00000 211 -2.3067 2.00000 212 -2.2892 2.00000 213 -2.2832 2.00000 214 -2.2669 2.00000 215 -2.2542 2.00000 216 -2.2108 2.00000 217 -2.1666 2.00000 218 -2.1288 2.00000 219 -2.0083 2.00000 220 -1.9510 2.00000 221 -1.8791 2.00000 222 -1.8667 2.00000 223 -1.8538 2.00000 224 -1.8469 2.00000 225 -1.7854 2.00000 226 -1.7787 2.00000 227 -1.7782 2.00000 228 -1.7557 2.00000 229 -1.6079 2.00000 230 -1.5895 2.00000 231 -1.5893 2.00000 232 -1.5815 2.00000 233 -1.5233 2.00000 234 -1.5027 2.00000 235 -1.4278 2.00000 236 -1.4253 2.00000 237 -1.4005 2.00000 238 -1.3454 2.00000 239 -1.3418 2.00000 240 -1.3136 2.00000 241 -1.3050 2.00000 242 -1.2983 2.00000 243 -1.2951 2.00000 244 -1.2887 2.00000 245 -1.2425 2.00000 246 -1.2315 2.00000 247 -1.1968 2.00000 248 -1.1665 2.00000 249 -1.1227 2.00000 250 -1.1043 2.00000 251 -1.0664 2.00000 252 -1.0599 2.00000 253 -1.0572 2.00000 254 -1.0313 2.00000 255 -0.9918 2.00000 256 -0.9863 2.00000 257 -0.9635 2.00000 258 -0.9518 2.00000 259 -0.9501 2.00000 260 -0.9329 2.00000 261 -0.9272 2.00000 262 -0.9224 2.00000 263 -0.9040 2.00000 264 -0.8939 2.00000 265 -0.8283 2.00000 266 -0.7976 2.00000 267 -0.7890 2.00000 268 -0.7374 2.00000 269 -0.7185 2.00000 270 -0.6943 2.00000 271 -0.6811 2.00000 272 -0.6557 2.00000 273 -0.6509 2.00000 274 -0.6334 2.00000 275 -0.5841 2.00000 276 -0.5589 2.00000 277 -0.5374 2.00000 278 -0.4522 2.00000 279 -0.3716 2.00000 280 -0.3385 2.00000 281 5.4910 0.00000 282 5.6964 0.00000 283 5.9060 0.00000 284 5.9095 0.00000 285 6.1118 0.00000 286 6.2039 0.00000 287 6.3684 0.00000 288 6.7653 0.00000 289 6.9577 0.00000 290 6.9605 0.00000 291 7.1456 0.00000 292 7.1556 0.00000 293 7.2163 0.00000 294 7.2344 0.00000 295 7.3451 0.00000 296 7.3782 0.00000 297 7.4431 0.00000 298 7.4454 0.00000 299 7.5650 0.00000 300 7.5689 0.00000 301 7.6568 0.00000 302 7.6569 0.00000 303 7.7188 0.00000 304 7.7793 0.00000 305 7.7795 0.00000 306 7.7836 0.00000 307 7.8570 0.00000 308 7.8802 0.00000 309 7.9095 0.00000 310 7.9512 0.00000 311 7.9786 0.00000 312 8.0053 0.00000 313 8.0241 0.00000 314 8.0660 0.00000 315 8.1265 0.00000 316 8.1415 0.00000 317 8.1550 0.00000 318 8.1928 0.00000 319 8.1946 0.00000 320 8.2517 0.00000 321 8.2678 0.00000 322 8.2914 0.00000 323 8.3376 0.00000 324 8.3778 0.00000 325 8.4017 0.00000 326 8.4152 0.00000 327 8.5037 0.00000 328 8.5280 0.00000 329 8.5489 0.00000 330 8.6680 0.00000 331 8.6825 0.00000 332 8.6931 0.00000 333 8.7103 0.00000 334 8.7396 0.00000 335 8.7430 0.00000 336 8.8182 0.00000 337 8.8272 0.00000 338 8.8274 0.00000 339 8.8867 0.00000 340 8.9409 0.00000 341 8.9573 0.00000 342 8.9677 0.00000 343 8.9938 0.00000 344 9.0277 0.00000 345 9.0541 0.00000 346 9.0720 0.00000 347 9.1334 0.00000 348 9.1814 0.00000 349 9.2025 0.00000 350 9.2086 0.00000 351 9.2392 0.00000 352 9.2549 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.132 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.132 -2.148 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.749 -0.000 -0.000 -16.503 -0.000 -0.000 -0.001 -0.001 -0.000 -16.751 0.001 -0.000 -16.504 0.001 -0.001 -0.002 -0.000 0.001 -16.751 -0.000 0.001 -16.505 -0.000 -0.000 -16.503 -0.000 -0.000 -16.253 -0.000 -0.000 -0.001 -0.001 -0.000 -16.504 0.001 -0.000 -16.254 0.001 -0.001 -0.002 -0.000 0.001 -16.505 -0.000 0.001 -16.255 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.026 0.000 0.020 0.027 0.000 0.000 0.000 -0.000 0.001 -0.006 0.219 0.000 0.090 0.029 0.000 -0.078 -0.014 0.000 0.000 0.002 -0.000 -0.001 0.000 0.000 3.350 0.000 0.000 -1.324 0.000 0.000 0.033 0.012 0.000 0.000 0.000 -0.019 0.090 0.000 3.297 0.006 0.000 -1.291 0.001 0.000 0.000 0.035 -0.016 -0.009 -0.026 0.029 0.000 0.006 3.235 0.000 0.001 -1.232 0.000 0.000 -0.023 -0.012 -0.003 0.000 0.000 -1.324 0.000 0.000 1.310 0.000 0.000 -0.026 -0.011 0.000 0.000 0.000 0.020 -0.078 0.000 -1.291 0.001 0.000 1.296 -0.008 0.000 0.000 -0.029 0.016 0.008 0.027 -0.014 0.000 0.001 -1.232 0.000 -0.008 1.239 0.000 0.000 0.018 0.012 0.005 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.012 0.000 0.000 -0.011 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.002 0.000 0.035 -0.023 0.000 -0.029 0.018 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.000 0.000 -0.016 -0.012 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.009 -0.003 0.000 0.008 0.005 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2987439 Edisp (eV): -12.59970 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.06034 1157.06034 1157.06034 Ewald -5227.57497 -8222.71145 -7450.27435 -0.00000 0.00000 424.86125 Hartree 5984.20070 3896.80627 4286.68421 -0.00001 0.00006 285.65174 E(xc) -2509.69387 -2513.89956 -2511.83710 0.00013 0.00002 1.20389 Local -9039.29874 -4147.54096 -5154.21782 0.00174 -0.00006 -682.77898 n-local -688.20224 -695.96706 -690.67086 -0.01484 0.00033 -1.17588 augment 157.20021 169.06473 157.81586 -0.00124 0.00011 -1.17755 Kinetic 10179.88811 10371.91705 10219.08496 0.06217 -0.00025 -26.63290 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.74913 -14.45850 -13.64440 0.00000 0.00000 0.32720 ------------------------------------------------------------------------------------- Total -0.16960 0.27085 0.00083 0.00000 0.00000 0.27876 in kB -0.18209 0.29078 0.00089 0.00000 0.00000 0.29928 external pressure = 0.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.34 direct lattice vectors reciprocal lattice vectors 19.703824297 0.000000000 -0.096553141 0.050774116 -0.062402759 0.004601145 9.851912149 8.012466239 -0.048276571 0.000000000 0.124805518 0.000000000 -0.856976362 0.000000000 9.456823801 0.000518398 0.000000000 0.105790726 length of vectors 19.704060862 12.698902269 9.495573963 0.080580926 0.124805518 0.105791996 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.401E-05 0.558E+02 0.131E+03 -.640E-11 -.564E+02 0.626E+00 0.000E+00 0.539E+00 0.188E-02 0.130E-06 0.124E-02 0.132E+03 -.401E-05 -.558E+02 -.131E+03 0.110E-10 0.564E+02 -.626E+00 0.000E+00 -.539E+00 -.188E-02 -.130E-06 -.124E-02 -.132E+03 -.465E-05 0.508E+02 0.131E+03 0.268E-11 -.514E+02 0.105E+01 0.000E+00 0.579E+00 -.814E-03 -.538E-07 -.114E-02 0.132E+03 0.465E-05 -.508E+02 -.131E+03 0.372E-11 0.514E+02 -.105E+01 0.000E+00 -.579E+00 0.814E-03 0.538E-07 0.114E-02 -.322E+02 -.766E+02 -.650E+02 0.318E+02 0.759E+02 0.657E+02 0.435E+00 0.627E+00 -.541E+00 -.831E-03 -.177E-03 -.243E-02 0.322E+02 -.766E+02 0.650E+02 -.318E+02 0.759E+02 -.657E+02 -.435E+00 0.627E+00 0.541E+00 0.831E-03 -.177E-03 0.243E-02 0.322E+02 0.766E+02 0.650E+02 -.318E+02 -.759E+02 -.657E+02 -.435E+00 -.627E+00 0.541E+00 0.831E-03 0.177E-03 0.243E-02 -.322E+02 0.766E+02 -.650E+02 0.318E+02 -.759E+02 0.657E+02 0.435E+00 -.627E+00 -.541E+00 -.831E-03 0.177E-03 -.243E-02 -.749E-12 -.554E-13 -.203E-11 -.495E-12 0.134E-11 0.591E-12 0.884E-28 0.000E+00 0.505E-28 0.264E-13 0.162E-11 0.192E-11 -.320E-13 0.192E-12 0.433E-13 0.198E-12 -.170E-11 -.102E-11 0.234E-27 0.000E+00 0.000E+00 0.323E-11 0.796E-12 0.228E-11 -.548E-13 -.501E-13 -.116E-13 0.949E-12 -.128E-11 0.889E-12 0.505E-27 0.000E+00 0.808E-27 0.292E-11 0.967E-12 -.980E-12 -.387E-12 -.330E-12 0.189E-11 0.217E-11 0.891E-12 0.882E-12 -.202E-27 0.000E+00 -.808E-27 -.146E-11 -.169E-11 0.174E-11 -.210E+01 0.375E+01 0.753E+01 0.204E+01 -.370E+01 -.823E+01 0.327E-01 -.251E-01 0.690E+00 -.219E-04 -.287E-03 0.468E-03 0.210E+01 0.375E+01 -.753E+01 -.204E+01 -.370E+01 0.823E+01 -.327E-01 -.251E-01 -.690E+00 0.219E-04 -.287E-03 -.468E-03 0.210E+01 -.375E+01 -.753E+01 -.204E+01 0.370E+01 0.823E+01 -.327E-01 0.251E-01 -.690E+00 0.219E-04 0.287E-03 -.468E-03 -.210E+01 -.375E+01 0.753E+01 0.204E+01 0.370E+01 -.823E+01 0.327E-01 0.251E-01 0.690E+00 -.219E-04 0.287E-03 0.468E-03 -.621E+02 -.198E+01 -.203E+01 0.612E+02 0.498E+00 0.328E+01 0.898E+00 0.151E+01 -.127E+01 -.303E-03 -.133E-02 -.485E-04 0.621E+02 -.198E+01 0.203E+01 -.612E+02 0.498E+00 -.328E+01 -.898E+00 0.151E+01 0.127E+01 0.303E-03 -.133E-02 0.485E-04 0.621E+02 0.198E+01 0.203E+01 -.612E+02 -.498E+00 -.328E+01 -.898E+00 -.151E+01 0.127E+01 0.303E-03 0.133E-02 0.485E-04 -.621E+02 0.198E+01 -.203E+01 0.612E+02 -.498E+00 0.328E+01 0.898E+00 -.151E+01 -.127E+01 -.303E-03 0.133E-02 -.485E-04 0.385E+02 0.487E+01 0.807E+01 -.406E+02 -.462E+01 -.737E+01 0.210E+01 -.260E+00 -.720E+00 0.128E-02 0.413E-03 -.313E-03 -.385E+02 0.487E+01 -.807E+01 0.406E+02 -.462E+01 0.737E+01 -.210E+01 -.260E+00 0.720E+00 -.128E-02 0.413E-03 0.313E-03 -.385E+02 -.487E+01 -.807E+01 0.406E+02 0.462E+01 0.737E+01 -.210E+01 0.260E+00 0.720E+00 -.128E-02 -.413E-03 0.313E-03 0.385E+02 -.487E+01 0.807E+01 -.406E+02 0.462E+01 -.737E+01 0.210E+01 0.260E+00 -.720E+00 0.128E-02 -.413E-03 -.313E-03 0.287E+02 -.293E-05 -.578E+02 -.292E+02 0.299E-11 0.581E+02 0.483E+00 0.000E+00 -.288E+00 -.110E-02 -.229E-07 0.223E-02 -.287E+02 0.293E-05 0.578E+02 0.292E+02 -.128E-11 -.581E+02 -.483E+00 0.000E+00 0.288E+00 0.110E-02 0.229E-07 -.223E-02 0.240E+02 -.299E-05 0.822E+02 -.242E+02 -.593E-11 -.828E+02 0.233E+00 0.000E+00 0.621E+00 -.179E-02 -.103E-06 -.253E-02 -.240E+02 0.299E-05 -.822E+02 0.242E+02 0.774E-11 0.828E+02 -.233E+00 0.000E+00 -.621E+00 0.179E-02 0.103E-06 0.253E-02 0.219E+02 -.827E+02 0.320E+02 -.221E+02 0.830E+02 -.324E+02 0.223E+00 -.181E+00 0.369E+00 -.295E-03 -.341E-04 0.125E-02 -.219E+02 -.827E+02 -.320E+02 0.221E+02 0.830E+02 0.324E+02 -.223E+00 -.181E+00 -.369E+00 0.295E-03 -.342E-04 -.125E-02 -.219E+02 0.827E+02 -.320E+02 0.221E+02 -.830E+02 0.324E+02 -.223E+00 0.181E+00 -.369E+00 0.295E-03 0.341E-04 -.125E-02 0.219E+02 0.827E+02 0.320E+02 -.221E+02 -.830E+02 -.324E+02 0.223E+00 0.181E+00 0.369E+00 -.295E-03 0.342E-04 0.125E-02 0.330E+02 -.207E+03 0.989E+02 -.430E+02 0.242E+03 -.119E+03 0.100E+02 -.349E+02 0.199E+02 -.768E-03 0.524E-04 -.568E-03 -.330E+02 -.207E+03 -.989E+02 0.430E+02 0.242E+03 0.119E+03 -.100E+02 -.349E+02 -.199E+02 0.768E-03 0.524E-04 0.568E-03 -.330E+02 0.207E+03 -.989E+02 0.430E+02 -.242E+03 0.119E+03 -.100E+02 0.349E+02 -.199E+02 0.768E-03 -.524E-04 0.568E-03 0.330E+02 0.207E+03 0.989E+02 -.430E+02 -.242E+03 -.119E+03 0.100E+02 0.349E+02 0.199E+02 -.768E-03 -.524E-04 -.568E-03 -.283E+01 0.221E+03 0.124E+03 -.635E+01 -.256E+03 -.146E+03 0.920E+01 0.348E+02 0.225E+02 -.912E-03 -.200E-02 0.106E-02 0.283E+01 0.221E+03 -.124E+03 0.635E+01 -.256E+03 0.146E+03 -.920E+01 0.348E+02 -.225E+02 0.912E-03 -.200E-02 -.106E-02 0.283E+01 -.221E+03 -.124E+03 0.635E+01 0.256E+03 0.146E+03 -.920E+01 -.348E+02 -.225E+02 0.912E-03 0.200E-02 -.106E-02 -.283E+01 -.221E+03 0.124E+03 -.635E+01 0.256E+03 -.146E+03 0.920E+01 -.348E+02 0.225E+02 -.912E-03 0.200E-02 0.106E-02 0.303E+02 -.262E+01 -.247E+03 -.448E+02 0.221E+01 0.289E+03 0.146E+02 0.393E+00 -.420E+02 -.584E-03 -.650E-03 -.932E-03 -.303E+02 -.262E+01 0.247E+03 0.448E+02 0.221E+01 -.289E+03 -.146E+02 0.393E+00 0.420E+02 0.584E-03 -.650E-03 0.932E-03 -.303E+02 0.262E+01 0.247E+03 0.448E+02 -.221E+01 -.289E+03 -.146E+02 -.393E+00 0.420E+02 0.584E-03 0.650E-03 0.932E-03 0.303E+02 0.262E+01 -.247E+03 -.448E+02 -.221E+01 0.289E+03 0.146E+02 -.393E+00 -.420E+02 -.584E-03 0.650E-03 -.932E-03 -.167E+02 -.203E+03 0.109E+03 0.856E+01 0.237E+03 -.127E+03 0.815E+01 -.339E+02 0.178E+02 0.114E-03 -.955E-03 0.662E-03 0.167E+02 -.203E+03 -.109E+03 -.856E+01 0.237E+03 0.127E+03 -.815E+01 -.339E+02 -.178E+02 -.114E-03 -.956E-03 -.662E-03 0.167E+02 0.203E+03 -.109E+03 -.856E+01 -.237E+03 0.127E+03 -.815E+01 0.339E+02 -.178E+02 -.114E-03 0.955E-03 -.662E-03 -.167E+02 0.203E+03 0.109E+03 0.856E+01 -.237E+03 -.127E+03 0.815E+01 0.339E+02 0.178E+02 0.114E-03 0.956E-03 0.662E-03 0.250E+02 0.199E+03 0.109E+03 -.358E+02 -.233E+03 -.127E+03 0.109E+02 0.342E+02 0.183E+02 -.567E-03 0.121E-03 -.218E-04 -.250E+02 0.199E+03 -.109E+03 0.358E+02 -.233E+03 0.127E+03 -.109E+02 0.342E+02 -.183E+02 0.567E-03 0.121E-03 0.218E-04 -.250E+02 -.199E+03 -.109E+03 0.358E+02 0.233E+03 0.127E+03 -.109E+02 -.342E+02 -.183E+02 0.567E-03 -.121E-03 0.218E-04 0.250E+02 -.199E+03 0.109E+03 -.358E+02 0.233E+03 -.127E+03 0.109E+02 -.342E+02 0.183E+02 -.567E-03 -.121E-03 -.218E-04 0.379E+02 0.104E+01 -.212E+03 -.494E+02 0.691E+00 0.250E+03 0.116E+02 -.173E+01 -.379E+02 -.889E-03 -.173E-03 0.242E-02 -.379E+02 0.104E+01 0.212E+03 0.494E+02 0.691E+00 -.250E+03 -.116E+02 -.173E+01 0.379E+02 0.888E-03 -.173E-03 -.242E-02 -.379E+02 -.104E+01 0.212E+03 0.494E+02 -.691E+00 -.250E+03 -.116E+02 0.173E+01 0.379E+02 0.889E-03 0.173E-03 -.242E-02 0.379E+02 -.104E+01 -.212E+03 -.494E+02 -.691E+00 0.250E+03 0.116E+02 0.173E+01 -.379E+02 -.888E-03 0.173E-03 0.242E-02 -.251E+03 -.480E+02 -.901E+01 0.291E+03 0.543E+02 0.123E+02 -.407E+02 -.632E+01 -.331E+01 -.288E-03 -.429E-03 -.423E-03 0.251E+03 -.480E+02 0.901E+01 -.291E+03 0.543E+02 -.123E+02 0.407E+02 -.632E+01 0.331E+01 0.288E-03 -.430E-03 0.423E-03 0.251E+03 0.480E+02 0.901E+01 -.291E+03 -.543E+02 -.123E+02 0.407E+02 0.632E+01 0.331E+01 0.288E-03 0.429E-03 0.423E-03 -.251E+03 0.480E+02 -.901E+01 0.291E+03 -.543E+02 0.123E+02 -.407E+02 0.632E+01 -.331E+01 -.288E-03 0.430E-03 -.423E-03 -.265E+03 0.183E+02 0.171E+01 0.311E+03 -.191E+02 -.104E+01 -.467E+02 0.754E+00 -.688E+00 -.558E-03 -.414E-03 0.321E-03 0.265E+03 0.183E+02 -.171E+01 -.311E+03 -.191E+02 0.104E+01 0.467E+02 0.754E+00 0.688E+00 0.558E-03 -.414E-03 -.321E-03 0.265E+03 -.183E+02 -.171E+01 -.311E+03 0.191E+02 0.104E+01 0.467E+02 -.754E+00 0.688E+00 0.558E-03 0.414E-03 -.321E-03 -.265E+03 -.183E+02 0.171E+01 0.311E+03 0.191E+02 -.104E+01 -.467E+02 -.754E+00 -.688E+00 -.558E-03 0.414E-03 0.321E-03 0.283E+01 0.138E-04 -.115E+03 -.158E+02 -.474E-11 0.809E+02 0.130E+02 0.000E+00 0.339E+02 -.117E-02 -.187E-07 0.349E-02 -.283E+01 -.138E-04 0.115E+03 0.158E+02 0.116E-11 -.809E+02 -.130E+02 0.000E+00 -.339E+02 0.117E-02 0.187E-07 -.349E-02 0.355E+01 0.452E-05 -.117E+03 -.929E+01 0.864E-12 0.846E+02 0.573E+01 0.000E+00 0.326E+02 -.139E-03 0.328E-08 -.552E-03 -.355E+01 -.452E-05 0.117E+03 0.929E+01 0.318E-11 -.846E+02 -.573E+01 0.000E+00 -.326E+02 0.139E-03 -.328E-08 0.552E-03 0.226E+02 0.565E+02 0.161E+01 -.264E+02 -.245E+02 -.127E+02 0.383E+01 -.320E+02 0.111E+02 -.643E-03 -.836E-03 -.133E-02 -.226E+02 0.565E+02 -.161E+01 0.264E+02 -.245E+02 0.127E+02 -.383E+01 -.320E+02 -.111E+02 0.643E-03 -.836E-03 0.133E-02 -.226E+02 -.565E+02 -.161E+01 0.264E+02 0.245E+02 0.127E+02 -.383E+01 0.320E+02 -.111E+02 0.643E-03 0.836E-03 0.133E-02 0.226E+02 -.565E+02 0.161E+01 -.264E+02 0.245E+02 -.127E+02 0.383E+01 0.320E+02 0.111E+02 -.643E-03 0.836E-03 -.133E-02 0.167E+02 -.103E+03 0.160E+03 -.508E+02 0.956E+02 -.179E+03 0.342E+02 0.750E+01 0.196E+02 -.659E-03 -.634E-03 0.354E-03 -.167E+02 -.103E+03 -.160E+03 0.508E+02 0.956E+02 0.179E+03 -.342E+02 0.750E+01 -.196E+02 0.659E-03 -.634E-03 -.354E-03 -.167E+02 0.103E+03 -.160E+03 0.508E+02 -.956E+02 0.179E+03 -.342E+02 -.750E+01 -.196E+02 0.659E-03 0.634E-03 -.354E-03 0.167E+02 0.103E+03 0.160E+03 -.508E+02 -.956E+02 -.179E+03 0.342E+02 -.750E+01 0.196E+02 -.659E-03 0.634E-03 0.354E-03 0.239E+02 0.144E+03 0.345E+02 -.595E+02 -.136E+03 -.231E+02 0.356E+02 -.741E+01 -.113E+02 0.452E-03 -.207E-03 -.371E-02 -.239E+02 0.144E+03 -.345E+02 0.595E+02 -.136E+03 0.231E+02 -.356E+02 -.741E+01 0.113E+02 -.453E-03 -.207E-03 0.371E-02 -.239E+02 -.144E+03 -.345E+02 0.595E+02 0.136E+03 0.231E+02 -.356E+02 0.741E+01 0.113E+02 -.452E-03 0.207E-03 0.371E-02 0.239E+02 -.144E+03 0.345E+02 -.595E+02 0.136E+03 -.231E+02 0.356E+02 0.741E+01 -.113E+02 0.453E-03 0.207E-03 -.371E-02 -.178E+02 0.365E+02 -.283E+02 0.386E+02 -.142E+02 0.405E+02 -.208E+02 -.223E+02 -.122E+02 -.934E-03 -.545E-03 0.168E-02 0.178E+02 0.365E+02 0.283E+02 -.386E+02 -.142E+02 -.405E+02 0.208E+02 -.223E+02 0.122E+02 0.934E-03 -.545E-03 -.168E-02 0.178E+02 -.365E+02 0.283E+02 -.386E+02 0.142E+02 -.405E+02 0.208E+02 0.223E+02 0.122E+02 0.934E-03 0.545E-03 -.168E-02 -.178E+02 -.365E+02 -.283E+02 0.386E+02 0.142E+02 0.405E+02 -.208E+02 0.223E+02 -.122E+02 -.934E-03 0.545E-03 0.168E-02 0.287E+02 0.171E-04 -.535E+02 -.571E+02 -.407E-11 0.309E+02 0.284E+02 0.000E+00 0.226E+02 0.687E-03 -.402E-07 -.187E-02 -.287E+02 -.171E-04 0.535E+02 0.571E+02 0.570E-11 -.309E+02 -.284E+02 0.000E+00 -.226E+02 -.687E-03 0.402E-07 0.187E-02 -.701E+02 0.718E-05 -.393E+02 0.779E+02 -.491E-12 0.411E+02 -.782E+01 0.424E-21 -.176E+01 -.196E-03 0.546E-09 0.530E-03 0.701E+02 -.718E-05 0.393E+02 -.779E+02 0.324E-12 -.411E+02 0.782E+01 -.424E-21 0.176E+01 0.196E-03 -.545E-09 -.530E-03 0.359E+02 0.175E-05 -.885E+02 -.402E+02 -.250E-12 0.957E+02 0.436E+01 0.000E+00 -.724E+01 -.304E-04 -.400E-08 0.602E-03 -.359E+02 -.175E-05 0.885E+02 0.402E+02 0.410E-13 -.957E+02 -.436E+01 0.000E+00 0.724E+01 0.304E-04 0.400E-08 -.602E-03 -.539E+02 0.654E-05 -.382E+02 0.608E+02 -.469E-13 0.407E+02 -.689E+01 0.000E+00 -.251E+01 -.123E-03 0.880E-08 -.121E-03 0.539E+02 -.654E-05 0.382E+02 -.608E+02 0.628E-12 -.407E+02 0.689E+01 0.000E+00 0.251E+01 0.123E-03 -.880E-08 0.121E-03 0.457E+02 0.101E-06 -.922E+02 -.506E+02 0.791E-13 0.990E+02 0.494E+01 0.000E+00 -.682E+01 -.174E-04 -.121E-08 -.227E-04 -.457E+02 -.101E-06 0.922E+02 0.506E+02 0.321E-12 -.990E+02 -.494E+01 0.000E+00 0.682E+01 0.174E-04 0.121E-08 0.227E-04 -.364E+02 0.274E+02 -.483E+02 0.408E+02 -.294E+02 0.534E+02 -.442E+01 0.189E+01 -.511E+01 -.197E-03 -.477E-04 -.421E-03 0.364E+02 0.274E+02 0.483E+02 -.408E+02 -.294E+02 -.534E+02 0.442E+01 0.189E+01 0.511E+01 0.197E-03 -.477E-04 0.421E-03 0.364E+02 -.274E+02 0.483E+02 -.408E+02 0.294E+02 -.534E+02 0.442E+01 -.189E+01 0.511E+01 0.197E-03 0.477E-04 0.421E-03 -.364E+02 -.274E+02 -.483E+02 0.408E+02 0.294E+02 0.534E+02 -.442E+01 -.189E+01 -.511E+01 -.197E-03 0.477E-04 -.421E-03 0.422E+02 0.662E+02 0.174E+02 -.467E+02 -.723E+02 -.190E+02 0.443E+01 0.613E+01 0.156E+01 -.257E-03 -.196E-03 -.264E-03 -.422E+02 0.662E+02 -.174E+02 0.467E+02 -.723E+02 0.190E+02 -.443E+01 0.613E+01 -.156E+01 0.257E-03 -.196E-03 0.264E-03 -.422E+02 -.662E+02 -.174E+02 0.467E+02 0.723E+02 0.190E+02 -.443E+01 -.613E+01 -.156E+01 0.257E-03 0.196E-03 0.264E-03 0.422E+02 -.662E+02 0.174E+02 -.467E+02 0.723E+02 -.190E+02 0.443E+01 -.613E+01 0.156E+01 -.257E-03 0.196E-03 -.264E-03 -.628E+02 -.193E+02 0.448E+02 0.698E+02 0.192E+02 -.481E+02 -.700E+01 0.176E+00 0.331E+01 -.222E-03 -.360E-04 0.141E-04 0.628E+02 -.193E+02 -.448E+02 -.698E+02 0.192E+02 0.481E+02 0.700E+01 0.176E+00 -.331E+01 0.222E-03 -.361E-04 -.141E-04 0.628E+02 0.193E+02 -.448E+02 -.698E+02 -.192E+02 0.481E+02 0.700E+01 -.176E+00 -.331E+01 0.222E-03 0.360E-04 -.141E-04 -.628E+02 0.193E+02 0.448E+02 0.698E+02 -.192E+02 -.481E+02 -.700E+01 -.176E+00 0.331E+01 -.222E-03 0.361E-04 0.141E-04 -.165E+02 -.453E+02 -.234E+02 0.175E+02 0.489E+02 0.302E+02 -.989E+00 -.358E+01 -.691E+01 -.101E-03 -.672E-04 0.552E-04 0.165E+02 -.453E+02 0.234E+02 -.175E+02 0.489E+02 -.302E+02 0.989E+00 -.358E+01 0.691E+01 0.101E-03 -.672E-04 -.552E-04 0.165E+02 0.453E+02 0.234E+02 -.175E+02 -.489E+02 -.302E+02 0.989E+00 0.358E+01 0.691E+01 0.101E-03 0.672E-04 -.552E-04 -.165E+02 0.453E+02 -.234E+02 0.175E+02 -.489E+02 0.302E+02 -.989E+00 0.358E+01 -.691E+01 -.101E-03 0.672E-04 0.552E-04 -.360E+02 0.157E+02 0.598E+02 0.395E+02 -.133E+02 -.668E+02 -.344E+01 -.245E+01 0.697E+01 -.138E-03 -.346E-03 -.163E-03 0.360E+02 0.157E+02 -.598E+02 -.395E+02 -.133E+02 0.668E+02 0.344E+01 -.245E+01 -.697E+01 0.138E-03 -.346E-03 0.163E-03 0.360E+02 -.157E+02 -.598E+02 -.395E+02 0.133E+02 0.668E+02 0.344E+01 0.245E+01 -.697E+01 0.138E-03 0.346E-03 0.163E-03 -.360E+02 -.157E+02 0.598E+02 0.395E+02 0.133E+02 -.668E+02 -.344E+01 0.245E+01 0.697E+01 -.138E-03 0.346E-03 -.163E-03 -.454E+02 0.650E+02 -.157E+02 0.503E+02 -.706E+02 0.192E+02 -.482E+01 0.558E+01 -.349E+01 -.661E-04 -.161E-03 -.598E-03 0.454E+02 0.650E+02 0.157E+02 -.503E+02 -.706E+02 -.192E+02 0.482E+01 0.558E+01 0.349E+01 0.661E-04 -.161E-03 0.598E-03 0.454E+02 -.650E+02 0.157E+02 -.503E+02 0.706E+02 -.192E+02 0.482E+01 -.558E+01 0.349E+01 0.661E-04 0.161E-03 0.598E-03 -.454E+02 -.650E+02 -.157E+02 0.503E+02 0.706E+02 0.192E+02 -.482E+01 -.558E+01 -.349E+01 -.661E-04 0.161E-03 -.598E-03 -.106E+01 0.807E+02 -.521E+01 0.162E+01 -.884E+02 0.489E+01 -.586E+00 0.767E+01 0.308E+00 -.196E-03 -.113E-03 0.312E-03 0.106E+01 0.807E+02 0.521E+01 -.162E+01 -.884E+02 -.489E+01 0.586E+00 0.767E+01 -.308E+00 0.196E-03 -.113E-03 -.312E-03 0.106E+01 -.807E+02 0.521E+01 -.162E+01 0.884E+02 -.489E+01 0.586E+00 -.767E+01 -.308E+00 0.196E-03 0.113E-03 -.312E-03 -.106E+01 -.807E+02 -.521E+01 0.162E+01 0.884E+02 0.489E+01 -.586E+00 -.767E+01 0.308E+00 -.196E-03 0.113E-03 0.312E-03 0.433E+02 -.101E+02 0.221E+02 -.498E+02 0.118E+02 -.261E+02 0.648E+01 -.168E+01 0.396E+01 -.183E-03 -.161E-03 0.329E-03 -.433E+02 -.101E+02 -.221E+02 0.498E+02 0.118E+02 0.261E+02 -.648E+01 -.168E+01 -.396E+01 0.183E-03 -.161E-03 -.329E-03 -.433E+02 0.101E+02 -.221E+02 0.498E+02 -.118E+02 0.261E+02 -.648E+01 0.168E+01 -.396E+01 0.183E-03 0.161E-03 -.329E-03 0.433E+02 0.101E+02 0.221E+02 -.498E+02 -.118E+02 -.261E+02 0.648E+01 0.168E+01 0.396E+01 -.183E-03 0.161E-03 0.329E-03 -.589E+02 0.262E-05 0.179E+02 0.658E+02 -.743E-12 -.205E+02 -.689E+01 0.000E+00 0.265E+01 0.850E-04 -.932E-08 -.281E-03 0.589E+02 -.262E-05 -.179E+02 -.658E+02 0.107E-11 0.205E+02 0.689E+01 0.000E+00 -.265E+01 -.850E-04 0.932E-08 0.281E-03 0.121E+02 0.166E-05 -.803E+02 -.125E+02 -.105E-11 0.885E+02 0.326E+00 0.000E+00 -.812E+01 -.101E-03 -.212E-08 -.146E-03 -.121E+02 -.166E-05 0.803E+02 0.125E+02 0.123E-11 -.885E+02 -.326E+00 0.000E+00 0.812E+01 0.101E-03 0.212E-08 0.146E-03 ----------------------------------------------------------------------------------------------- -.221E-09 -.151E-09 -.203E-09 0.686E-12 -.201E-12 0.199E-12 -.355E-14 -.799E-14 0.355E-14 0.538E-10 0.418E-10 0.174E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34719 0.00000 3.85979 0.017200 -0.000000 -0.000490 5.49966 0.00000 5.50048 -0.017200 -0.000000 0.000490 2.98385 0.00000 8.93019 -0.015651 -0.000000 0.015384 15.86300 0.00000 0.43008 0.015651 -0.000000 -0.015384 22.83130 4.93056 7.84730 -0.006326 0.002331 -0.002440 15.71937 4.93056 1.41642 0.006326 0.002331 0.002440 5.86746 3.08191 1.46470 0.006326 -0.002331 0.002440 12.97939 3.08191 7.89557 -0.006326 -0.002331 -0.002440 9.42342 0.00000 4.68014 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.49747 4.00623 4.70427 -0.000000 -0.000000 0.000000 14.34938 4.00623 4.65600 -0.000000 -0.000000 0.000000 19.51906 3.99823 2.19221 -0.023150 0.006108 0.009264 19.03161 3.99823 7.07151 0.023150 0.006108 -0.009264 9.17970 4.01424 7.11978 0.023150 -0.006108 -0.009264 9.66715 4.01424 2.24049 -0.023150 -0.006108 0.009264 21.15339 5.29890 4.79869 -0.005966 0.010623 -0.000244 17.39729 5.29890 4.46503 0.005966 0.010623 0.000244 7.54537 2.71357 4.51330 0.005966 -0.010623 0.000244 11.30147 2.71357 4.84697 -0.005966 -0.010623 -0.000244 16.91114 2.72846 9.23311 -0.057324 -0.016048 -0.014225 21.63954 2.72846 0.03061 0.057324 -0.016048 0.014225 11.78762 5.28401 0.07888 0.057324 0.016048 0.014225 7.05922 5.28401 9.28139 -0.057324 0.016048 -0.014225 3.76580 0.00000 2.70820 -0.002514 -0.000000 -0.007512 15.08105 0.00000 6.65207 0.002514 -0.000000 0.007512 2.19746 0.00000 5.94252 -0.045222 -0.000000 -0.016722 16.64939 0.00000 3.41775 0.045222 -0.000000 0.016722 23.19356 6.24301 1.13466 0.005788 -0.009419 -0.002659 15.35711 6.24301 8.12906 -0.005788 -0.009419 0.002659 5.50520 1.76946 8.17733 -0.005788 0.009419 0.002659 13.34165 1.76946 1.18294 0.005788 0.009419 -0.002659 20.30603 3.83842 8.61943 -0.009804 0.010844 0.019897 18.24465 3.83842 0.64429 0.009804 0.010844 -0.019897 8.39273 4.17404 0.69257 0.009804 -0.010844 -0.019897 10.45411 4.17404 8.66770 -0.009804 -0.010844 0.019897 20.72154 4.16701 3.93689 -0.000635 0.009637 0.041160 17.82914 4.16701 5.32683 0.000635 0.009637 -0.041160 7.97723 3.84546 5.37510 0.000635 -0.009637 -0.041160 10.86962 3.84546 3.98517 -0.000635 -0.009637 0.041160 20.58220 5.15244 6.14886 0.013327 -0.005621 -0.027815 17.96847 5.15244 3.11485 -0.013327 -0.005621 0.027815 8.11656 2.86002 3.16313 -0.013327 0.005621 0.027815 10.73029 2.86002 6.19714 0.013327 0.005621 -0.027815 20.71450 6.59393 4.17652 -0.008633 0.020377 -0.021148 17.83617 6.59393 5.08720 0.008633 0.020377 0.021148 7.98426 1.41853 5.13547 0.008633 -0.020377 0.021148 10.86259 1.41853 4.22480 -0.008633 -0.020377 -0.021148 20.27865 1.42886 8.95110 -0.035468 0.003087 0.021088 18.27202 1.42886 0.31262 0.035468 0.003087 -0.021088 8.42011 6.58361 0.36090 0.035468 -0.003087 -0.021088 10.42674 6.58361 8.99937 -0.035468 -0.003087 0.021088 21.11951 2.95592 1.41907 0.005720 -0.005987 -0.009809 17.43116 2.95592 7.84465 -0.005720 -0.005987 0.009809 7.57925 5.05654 7.89293 -0.005720 0.005987 0.009809 11.26760 5.05654 1.46734 0.005720 0.005987 -0.009809 22.63973 5.36065 4.88351 -0.002743 -0.018216 0.003238 15.91094 5.36065 4.38021 0.002743 -0.018216 -0.003238 6.05903 2.65181 4.42848 0.002743 0.018216 -0.003238 12.78782 2.65181 4.93179 -0.002743 0.018216 0.003238 3.40911 2.69968 0.14256 -0.025963 0.006827 0.006405 15.43774 2.69968 9.21771 0.025963 0.006827 -0.006405 25.28965 5.31279 9.16943 0.025963 -0.006827 -0.006405 13.26102 5.31279 0.09428 -0.025963 -0.006827 0.006405 0.61605 0.00000 1.99851 0.015333 -0.000000 0.021676 18.23080 0.00000 7.36176 -0.015333 -0.000000 -0.021676 9.97281 0.00000 6.63976 -0.002858 -0.000000 0.002072 8.87404 0.00000 2.72051 0.002858 -0.000000 -0.002072 3.63484 2.74605 6.10390 -0.004517 -0.023348 0.011495 15.21200 2.74605 3.25637 0.004517 -0.023348 -0.011495 25.06392 5.26642 3.20810 0.004517 0.023348 -0.011495 13.48676 5.26642 6.05562 -0.004517 0.023348 0.011495 20.22694 5.83438 1.55555 -0.000951 -0.016931 -0.004658 18.32374 5.83438 7.70816 0.000951 -0.016931 0.004658 8.47182 2.17808 7.75644 0.000951 0.016931 0.004658 10.37502 2.17808 1.60383 -0.000951 0.016931 -0.004658 19.79104 2.36313 6.03730 0.042638 -0.006259 -0.016611 18.75964 2.36313 3.22642 -0.042638 -0.006259 0.016611 8.90772 5.64934 3.27469 -0.042638 0.006259 0.016611 9.93912 5.64934 6.08558 0.042638 0.006259 -0.016611 3.58445 3.01161 3.18288 -0.006529 -0.012304 0.001476 15.26240 3.01161 6.17740 0.006529 -0.012304 -0.001476 25.11431 5.00085 6.12912 0.006529 0.012304 -0.001476 13.43636 5.00085 3.13460 -0.006529 0.012304 0.001476 12.31574 0.00000 7.78768 0.002477 -0.000000 0.017916 6.53111 0.00000 1.57259 -0.002477 -0.000000 -0.017916 1.57102 0.00000 2.23259 -0.027678 -0.000000 0.004788 17.27583 0.00000 7.12769 0.027678 -0.000000 -0.004788 0.12700 0.00000 2.83792 -0.021856 -0.000000 -0.046593 18.71985 0.00000 6.52235 0.021856 -0.000000 0.046593 10.90672 0.00000 6.99679 -0.015142 -0.000000 -0.016777 7.94013 0.00000 2.36348 0.015142 -0.000000 0.016777 9.40707 0.00000 7.43062 0.008235 -0.000000 -0.016064 9.43978 0.00000 1.92965 -0.008235 -0.000000 0.016064 4.26384 2.45170 6.83343 -0.013631 -0.005006 0.006166 14.58301 2.45170 2.52684 0.013631 -0.005006 -0.006166 24.43492 5.56076 2.47856 0.013631 0.005006 -0.006166 14.11575 5.56076 6.78516 -0.013631 0.005006 0.006166 3.07907 1.94948 5.91259 0.005859 0.011859 -0.006268 15.76778 1.94948 3.44769 -0.005859 0.011859 0.006268 25.61969 6.06299 3.39941 -0.005859 -0.011859 0.006268 12.93098 6.06299 5.86431 0.005859 -0.011859 -0.006268 21.13330 5.81547 1.15579 -0.015293 -0.013874 -0.015237 17.41738 5.81547 8.10793 0.015293 -0.013874 0.015237 7.56546 2.19700 8.15621 0.015293 0.013874 0.015237 11.28138 2.19700 1.20406 -0.015293 0.013874 -0.015237 20.37387 6.28208 2.42445 0.003009 -0.010511 -0.016806 18.17681 6.28208 6.83926 -0.003009 -0.010511 0.016806 8.32489 1.73039 6.88754 -0.003009 0.010511 0.016806 10.52195 1.73039 2.47273 0.003009 0.010511 -0.016806 20.22562 2.64948 5.20410 0.003501 0.005253 -0.014179 18.32506 2.64948 4.05962 -0.003501 0.005253 0.014179 8.47314 5.36299 4.10790 -0.003501 -0.005253 0.014179 10.37370 5.36299 5.25238 0.003501 -0.005253 -0.014179 20.38780 1.69867 6.44251 -0.010682 -0.026404 0.008447 18.16287 1.69867 2.82120 0.010682 -0.026404 -0.008447 8.31096 6.31380 2.86948 0.010682 0.026404 -0.008447 10.53589 6.31380 6.49079 -0.010682 0.026404 0.008447 3.65209 2.02526 3.13749 -0.001781 -0.017761 -0.000873 15.19476 2.02526 6.22278 0.001781 -0.017761 0.000873 25.04667 5.98720 6.17451 0.001781 0.017761 0.000873 13.50400 5.98720 3.08921 -0.001781 0.017761 -0.000873 22.46023 3.21282 2.57953 0.001521 -0.000947 0.011104 16.09044 3.21282 6.68418 -0.001521 -0.000947 -0.011104 6.23853 4.79964 6.73246 -0.001521 0.000947 -0.011104 12.60832 4.79964 2.62781 0.001521 0.000947 0.011104 13.25581 0.00000 7.46049 -0.010291 -0.000000 0.037978 5.59104 0.00000 1.89978 0.010291 -0.000000 -0.037978 12.30760 0.00000 8.76863 -0.013555 -0.000000 0.024178 6.53925 0.00000 0.59164 0.013555 -0.000000 -0.024178 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2883331340 eV energy without entropy= -689.2883331340 energy(sigma->0) = -689.28833313 d Force = 0.8158887E-07[ 0.848E-07, 0.784E-07] d Energy =-0.3104330E-05 0.319E-05 d Force = 0.3414101E-02[ 0.341E-02, 0.341E-02] d Ewald = 0.5096924E-02-0.168E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.3038741E-02 (-0.4913386E-01) number of electron 559.9999994 magnetization augmentation part 35.1263402 magnetization free energy = -0.676691667706E+03 energy without entropy= -0.676691667706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.8485224E-03 (-0.1137461E-02) number of electron 559.9999994 magnetization augmentation part 35.1213124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9479 0.9479 free energy = -0.676692516229E+03 energy without entropy= -0.676692516229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7302576E-04 (-0.2334397E-04) number of electron 559.9999994 magnetization augmentation part 35.1205598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4635 1.0735 1.8536 free energy = -0.676692443203E+03 energy without entropy= -0.676692443203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2041642E-04 (-0.1592849E-04) number of electron 559.9999994 magnetization augmentation part 35.1216370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 2.2013 0.9694 0.9694 free energy = -0.676692422786E+03 energy without entropy= -0.676692422786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.1069806E-05 (-0.2616857E-05) number of electron 559.9999994 magnetization augmentation part 35.1216370 magnetization free energy = -0.676692421717E+03 energy without entropy= -0.676692421717E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3545 2 -35.3545 3 -34.8563 4 -34.8563 5 -34.8129 6 -34.8129 7 -34.8129 8 -34.8129 9 -38.9904 10 -38.8050 11 -38.8918 12 -38.8918 13 -38.8535 14 -38.8535 15 -38.8535 16 -38.8535 17 -95.1043 18 -95.1043 19 -95.1043 20 -95.1043 21 -94.6271 22 -94.6271 23 -94.6271 24 -94.6271 25 -93.7965 26 -93.7965 27 -93.4259 28 -93.4259 29 -93.1341 30 -93.1341 31 -93.1341 32 -93.1341 33 -74.2305 34 -74.2305 35 -74.2305 36 -74.2305 37 -74.6612 38 -74.6612 39 -74.6612 40 -74.6612 41 -74.5547 42 -74.5547 43 -74.5547 44 -74.5547 45 -74.7932 46 -74.7932 47 -74.7932 48 -74.7932 49 -74.2578 50 -74.2578 51 -74.2578 52 -74.2578 53 -74.3249 54 -74.3249 55 -74.3249 56 -74.3249 57 -74.6824 58 -74.6824 59 -74.6824 60 -74.6824 61 -73.9740 62 -73.9740 63 -73.9740 64 -73.9740 65 -74.9680 66 -74.9680 67 -74.7665 68 -74.7665 69 -75.0481 70 -75.0481 71 -75.0481 72 -75.0481 73 -74.6576 74 -74.6576 75 -74.6576 76 -74.6576 77 -75.1818 78 -75.1818 79 -75.1818 80 -75.1818 81 -74.9455 82 -74.9455 83 -74.9455 84 -74.9455 85 -75.0430 86 -75.0430 87 -38.4948 88 -38.4948 89 -38.9234 90 -38.9234 91 -37.9173 92 -37.9173 93 -38.8178 94 -38.8178 95 -38.1523 96 -38.1522 97 -38.1523 98 -38.1522 99 -38.5760 100 -38.5761 101 -38.5760 102 -38.5761 103 -38.0156 104 -38.0156 105 -38.0156 106 -38.0156 107 -38.3054 108 -38.3055 109 -38.3054 110 -38.3055 111 -38.7570 112 -38.7570 113 -38.7570 114 -38.7570 115 -38.7467 116 -38.7467 117 -38.7467 118 -38.7467 119 -38.4479 120 -38.4479 121 -38.4479 122 -38.4479 123 -38.1947 124 -38.1947 125 -38.1947 126 -38.1947 127 -38.4829 128 -38.4829 129 -38.7324 130 -38.7324 E-fermi : -0.0614 XC(G=0): -8.6452 alpha+bet : -7.8934 Fermi energy: -0.0613634805 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0773 2.00000 2 -28.0773 2.00000 3 -27.6029 2.00000 4 -27.6027 2.00000 5 -27.5527 2.00000 6 -27.5526 2.00000 7 -27.5459 2.00000 8 -27.5458 2.00000 9 -23.5626 2.00000 10 -23.5528 2.00000 11 -23.4894 2.00000 12 -23.4859 2.00000 13 -23.0570 2.00000 14 -23.0517 2.00000 15 -23.0008 2.00000 16 -22.9961 2.00000 17 -19.9816 2.00000 18 -19.9649 2.00000 19 -19.8515 2.00000 20 -19.8437 2.00000 21 -19.8193 2.00000 22 -19.8016 2.00000 23 -19.7948 2.00000 24 -19.7898 2.00000 25 -19.6653 2.00000 26 -19.6614 2.00000 27 -19.6482 2.00000 28 -19.6454 2.00000 29 -19.6376 2.00000 30 -19.6151 2.00000 31 -19.5778 2.00000 32 -19.5741 2.00000 33 -19.5611 2.00000 34 -19.5564 2.00000 35 -19.5336 2.00000 36 -19.4928 2.00000 37 -19.3684 2.00000 38 -19.3507 2.00000 39 -19.3126 2.00000 40 -19.3093 2.00000 41 -19.2931 2.00000 42 -19.2906 2.00000 43 -19.2500 2.00000 44 -19.2431 2.00000 45 -19.2334 2.00000 46 -19.2144 2.00000 47 -19.1858 2.00000 48 -19.1841 2.00000 49 -19.1320 2.00000 50 -19.1221 2.00000 51 -18.9133 2.00000 52 -18.8710 2.00000 53 -18.8565 2.00000 54 -18.8433 2.00000 55 -18.8309 2.00000 56 -18.8122 2.00000 57 -18.7947 2.00000 58 -18.7944 2.00000 59 -18.7519 2.00000 60 -18.7381 2.00000 61 -18.7001 2.00000 62 -18.6825 2.00000 63 -13.4725 2.00000 64 -13.4712 2.00000 65 -13.0338 2.00000 66 -13.0326 2.00000 67 -12.9098 2.00000 68 -12.9071 2.00000 69 -12.7686 2.00000 70 -12.7660 2.00000 71 -11.5947 2.00000 72 -11.5944 2.00000 73 -11.5803 2.00000 74 -11.5779 2.00000 75 -11.5449 2.00000 76 -11.5447 2.00000 77 -11.1606 2.00000 78 -11.1506 2.00000 79 -11.1480 2.00000 80 -11.1377 2.00000 81 -11.1247 2.00000 82 -11.1192 2.00000 83 -11.1133 2.00000 84 -11.1044 2.00000 85 -11.0961 2.00000 86 -11.0898 2.00000 87 -11.0732 2.00000 88 -11.0692 2.00000 89 -11.0472 2.00000 90 -11.0446 2.00000 91 -11.0441 2.00000 92 -11.0415 2.00000 93 -11.0323 2.00000 94 -11.0308 2.00000 95 -9.5801 2.00000 96 -9.3958 2.00000 97 -9.3467 2.00000 98 -9.1723 2.00000 99 -8.9950 2.00000 100 -8.7596 2.00000 101 -8.7537 2.00000 102 -8.6303 2.00000 103 -8.0887 2.00000 104 -8.0007 2.00000 105 -7.7800 2.00000 106 -7.7652 2.00000 107 -7.7470 2.00000 108 -7.7318 2.00000 109 -7.6735 2.00000 110 -7.6524 2.00000 111 -7.5428 2.00000 112 -7.5416 2.00000 113 -7.5235 2.00000 114 -7.4880 2.00000 115 -7.4797 2.00000 116 -7.4376 2.00000 117 -7.4349 2.00000 118 -7.4129 2.00000 119 -7.3935 2.00000 120 -7.2883 2.00000 121 -7.2726 2.00000 122 -7.2344 2.00000 123 -7.1501 2.00000 124 -7.1165 2.00000 125 -7.0602 2.00000 126 -7.0061 2.00000 127 -6.9772 2.00000 128 -6.8356 2.00000 129 -6.8352 2.00000 130 -6.7311 2.00000 131 -6.6841 2.00000 132 -6.6800 2.00000 133 -6.6670 2.00000 134 -6.6143 2.00000 135 -6.5691 2.00000 136 -6.5560 2.00000 137 -6.4136 2.00000 138 -6.3603 2.00000 139 -6.2738 2.00000 140 -6.2632 2.00000 141 -6.2385 2.00000 142 -6.1266 2.00000 143 -6.1152 2.00000 144 -6.1073 2.00000 145 -5.9085 2.00000 146 -5.8992 2.00000 147 -5.7262 2.00000 148 -5.6837 2.00000 149 -5.4321 2.00000 150 -5.3928 2.00000 151 -5.2240 2.00000 152 -5.1955 2.00000 153 -5.0214 2.00000 154 -4.9400 2.00000 155 -4.9330 2.00000 156 -4.7985 2.00000 157 -4.7849 2.00000 158 -4.7574 2.00000 159 -4.6602 2.00000 160 -4.6384 2.00000 161 -4.6065 2.00000 162 -4.5577 2.00000 163 -4.5146 2.00000 164 -4.4838 2.00000 165 -4.3573 2.00000 166 -4.3460 2.00000 167 -4.1655 2.00000 168 -4.1465 2.00000 169 -3.8997 2.00000 170 -3.7938 2.00000 171 -3.7921 2.00000 172 -3.7748 2.00000 173 -3.7046 2.00000 174 -3.6713 2.00000 175 -3.6054 2.00000 176 -3.5510 2.00000 177 -3.4965 2.00000 178 -3.4660 2.00000 179 -3.4572 2.00000 180 -3.3922 2.00000 181 -3.3301 2.00000 182 -3.2775 2.00000 183 -3.2592 2.00000 184 -3.2494 2.00000 185 -3.2288 2.00000 186 -3.2243 2.00000 187 -3.1780 2.00000 188 -3.1732 2.00000 189 -3.1037 2.00000 190 -3.1017 2.00000 191 -3.0967 2.00000 192 -3.0141 2.00000 193 -2.9646 2.00000 194 -2.9609 2.00000 195 -2.8959 2.00000 196 -2.8606 2.00000 197 -2.8391 2.00000 198 -2.8257 2.00000 199 -2.7870 2.00000 200 -2.7452 2.00000 201 -2.7418 2.00000 202 -2.7242 2.00000 203 -2.5641 2.00000 204 -2.5262 2.00000 205 -2.5261 2.00000 206 -2.4891 2.00000 207 -2.4879 2.00000 208 -2.4763 2.00000 209 -2.3849 2.00000 210 -2.3529 2.00000 211 -2.3347 2.00000 212 -2.3192 2.00000 213 -2.2846 2.00000 214 -2.2800 2.00000 215 -2.2456 2.00000 216 -2.2285 2.00000 217 -2.1602 2.00000 218 -2.1304 2.00000 219 -2.0204 2.00000 220 -1.9701 2.00000 221 -1.9491 2.00000 222 -1.9391 2.00000 223 -1.8582 2.00000 224 -1.8166 2.00000 225 -1.7970 2.00000 226 -1.7967 2.00000 227 -1.7599 2.00000 228 -1.6915 2.00000 229 -1.6355 2.00000 230 -1.6343 2.00000 231 -1.5908 2.00000 232 -1.5674 2.00000 233 -1.5488 2.00000 234 -1.5421 2.00000 235 -1.4231 2.00000 236 -1.4053 2.00000 237 -1.3874 2.00000 238 -1.3347 2.00000 239 -1.3207 2.00000 240 -1.3206 2.00000 241 -1.2927 2.00000 242 -1.2886 2.00000 243 -1.2777 2.00000 244 -1.2691 2.00000 245 -1.2484 2.00000 246 -1.2079 2.00000 247 -1.1897 2.00000 248 -1.1776 2.00000 249 -1.1419 2.00000 250 -1.1412 2.00000 251 -1.1032 2.00000 252 -1.0659 2.00000 253 -1.0537 2.00000 254 -1.0402 2.00000 255 -1.0304 2.00000 256 -0.9806 2.00000 257 -0.9734 2.00000 258 -0.9341 2.00000 259 -0.9084 2.00000 260 -0.9047 2.00000 261 -0.8951 2.00000 262 -0.8869 2.00000 263 -0.8728 2.00000 264 -0.8542 2.00000 265 -0.8445 2.00000 266 -0.8413 2.00000 267 -0.7875 2.00000 268 -0.7492 2.00000 269 -0.7046 2.00000 270 -0.6796 2.00000 271 -0.6625 2.00000 272 -0.6501 2.00000 273 -0.6342 2.00000 274 -0.6200 2.00000 275 -0.5785 2.00000 276 -0.5588 2.00000 277 -0.4907 2.00000 278 -0.4812 2.00000 279 -0.3751 2.00000 280 -0.3432 2.00000 281 4.6524 0.00000 282 5.7857 0.00000 283 5.9440 0.00000 284 6.3519 0.00000 285 6.3840 0.00000 286 6.5571 0.00000 287 6.5577 0.00000 288 6.6847 0.00000 289 6.8456 0.00000 290 6.9000 0.00000 291 7.1313 0.00000 292 7.1448 0.00000 293 7.1698 0.00000 294 7.2301 0.00000 295 7.2907 0.00000 296 7.3398 0.00000 297 7.3502 0.00000 298 7.3753 0.00000 299 7.6645 0.00000 300 7.7031 0.00000 301 7.7309 0.00000 302 7.7315 0.00000 303 7.7321 0.00000 304 7.7643 0.00000 305 7.7870 0.00000 306 7.8441 0.00000 307 7.8824 0.00000 308 7.8873 0.00000 309 7.9166 0.00000 310 7.9311 0.00000 311 7.9707 0.00000 312 7.9801 0.00000 313 8.0040 0.00000 314 8.0381 0.00000 315 8.0888 0.00000 316 8.1141 0.00000 317 8.1246 0.00000 318 8.1539 0.00000 319 8.1812 0.00000 320 8.2021 0.00000 321 8.2537 0.00000 322 8.2749 0.00000 323 8.3124 0.00000 324 8.4106 0.00000 325 8.4259 0.00000 326 8.4299 0.00000 327 8.4340 0.00000 328 8.4447 0.00000 329 8.5336 0.00000 330 8.5489 0.00000 331 8.6352 0.00000 332 8.6423 0.00000 333 8.6638 0.00000 334 8.6877 0.00000 335 8.7180 0.00000 336 8.7720 0.00000 337 8.8230 0.00000 338 8.8345 0.00000 339 8.9178 0.00000 340 8.9187 0.00000 341 8.9189 0.00000 342 8.9406 0.00000 343 8.9855 0.00000 344 9.0187 0.00000 345 9.0437 0.00000 346 9.1010 0.00000 347 9.1284 0.00000 348 9.1357 0.00000 349 9.1687 0.00000 350 9.1978 0.00000 351 9.2119 0.00000 352 9.2706 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0773 2.00000 2 -28.0773 2.00000 3 -27.6028 2.00000 4 -27.6028 2.00000 5 -27.5527 2.00000 6 -27.5527 2.00000 7 -27.5459 2.00000 8 -27.5459 2.00000 9 -23.5618 2.00000 10 -23.5536 2.00000 11 -23.4902 2.00000 12 -23.4851 2.00000 13 -23.0575 2.00000 14 -23.0512 2.00000 15 -23.0001 2.00000 16 -22.9967 2.00000 17 -19.9796 2.00000 18 -19.9673 2.00000 19 -19.8499 2.00000 20 -19.8389 2.00000 21 -19.8261 2.00000 22 -19.8000 2.00000 23 -19.7932 2.00000 24 -19.7927 2.00000 25 -19.6629 2.00000 26 -19.6627 2.00000 27 -19.6471 2.00000 28 -19.6429 2.00000 29 -19.6414 2.00000 30 -19.6140 2.00000 31 -19.5848 2.00000 32 -19.5738 2.00000 33 -19.5584 2.00000 34 -19.5544 2.00000 35 -19.5342 2.00000 36 -19.4920 2.00000 37 -19.3672 2.00000 38 -19.3518 2.00000 39 -19.3155 2.00000 40 -19.3043 2.00000 41 -19.2941 2.00000 42 -19.2919 2.00000 43 -19.2466 2.00000 44 -19.2405 2.00000 45 -19.2390 2.00000 46 -19.2167 2.00000 47 -19.1886 2.00000 48 -19.1783 2.00000 49 -19.1289 2.00000 50 -19.1259 2.00000 51 -18.9132 2.00000 52 -18.8716 2.00000 53 -18.8565 2.00000 54 -18.8437 2.00000 55 -18.8311 2.00000 56 -18.8114 2.00000 57 -18.7948 2.00000 58 -18.7937 2.00000 59 -18.7520 2.00000 60 -18.7381 2.00000 61 -18.7003 2.00000 62 -18.6825 2.00000 63 -13.4720 2.00000 64 -13.4717 2.00000 65 -13.0341 2.00000 66 -13.0321 2.00000 67 -12.9088 2.00000 68 -12.9083 2.00000 69 -12.7674 2.00000 70 -12.7669 2.00000 71 -11.5950 2.00000 72 -11.5945 2.00000 73 -11.5795 2.00000 74 -11.5787 2.00000 75 -11.5448 2.00000 76 -11.5447 2.00000 77 -11.1574 2.00000 78 -11.1573 2.00000 79 -11.1428 2.00000 80 -11.1423 2.00000 81 -11.1165 2.00000 82 -11.1164 2.00000 83 -11.1149 2.00000 84 -11.1144 2.00000 85 -11.0912 2.00000 86 -11.0908 2.00000 87 -11.0714 2.00000 88 -11.0713 2.00000 89 -11.0466 2.00000 90 -11.0464 2.00000 91 -11.0428 2.00000 92 -11.0427 2.00000 93 -11.0314 2.00000 94 -11.0313 2.00000 95 -9.5736 2.00000 96 -9.4066 2.00000 97 -9.3404 2.00000 98 -9.1880 2.00000 99 -8.9552 2.00000 100 -8.8042 2.00000 101 -8.7434 2.00000 102 -8.6242 2.00000 103 -8.0640 2.00000 104 -8.0288 2.00000 105 -7.7899 2.00000 106 -7.7732 2.00000 107 -7.7280 2.00000 108 -7.7111 2.00000 109 -7.6849 2.00000 110 -7.6140 2.00000 111 -7.6028 2.00000 112 -7.5429 2.00000 113 -7.5140 2.00000 114 -7.5038 2.00000 115 -7.4752 2.00000 116 -7.4165 2.00000 117 -7.4107 2.00000 118 -7.4037 2.00000 119 -7.3895 2.00000 120 -7.3321 2.00000 121 -7.2576 2.00000 122 -7.2046 2.00000 123 -7.1660 2.00000 124 -7.1354 2.00000 125 -7.0444 2.00000 126 -7.0069 2.00000 127 -6.9704 2.00000 128 -6.9544 2.00000 129 -6.7815 2.00000 130 -6.7233 2.00000 131 -6.6725 2.00000 132 -6.6706 2.00000 133 -6.6498 2.00000 134 -6.6037 2.00000 135 -6.5671 2.00000 136 -6.5532 2.00000 137 -6.4379 2.00000 138 -6.3546 2.00000 139 -6.2806 2.00000 140 -6.2533 2.00000 141 -6.2497 2.00000 142 -6.1301 2.00000 143 -6.1105 2.00000 144 -6.1083 2.00000 145 -5.9172 2.00000 146 -5.8911 2.00000 147 -5.7173 2.00000 148 -5.6910 2.00000 149 -5.4196 2.00000 150 -5.4014 2.00000 151 -5.2473 2.00000 152 -5.1935 2.00000 153 -4.9984 2.00000 154 -4.9776 2.00000 155 -4.8566 2.00000 156 -4.8180 2.00000 157 -4.7484 2.00000 158 -4.7273 2.00000 159 -4.7073 2.00000 160 -4.6607 2.00000 161 -4.6299 2.00000 162 -4.5548 2.00000 163 -4.4919 2.00000 164 -4.4892 2.00000 165 -4.3679 2.00000 166 -4.3556 2.00000 167 -4.1730 2.00000 168 -4.1419 2.00000 169 -3.9132 2.00000 170 -3.8030 2.00000 171 -3.7850 2.00000 172 -3.7599 2.00000 173 -3.6967 2.00000 174 -3.6799 2.00000 175 -3.6110 2.00000 176 -3.5748 2.00000 177 -3.4784 2.00000 178 -3.4772 2.00000 179 -3.4536 2.00000 180 -3.4100 2.00000 181 -3.3259 2.00000 182 -3.2784 2.00000 183 -3.2576 2.00000 184 -3.2430 2.00000 185 -3.2010 2.00000 186 -3.1949 2.00000 187 -3.1754 2.00000 188 -3.1511 2.00000 189 -3.1472 2.00000 190 -3.1034 2.00000 191 -3.0805 2.00000 192 -3.0155 2.00000 193 -2.9765 2.00000 194 -2.9519 2.00000 195 -2.9362 2.00000 196 -2.8652 2.00000 197 -2.8489 2.00000 198 -2.7968 2.00000 199 -2.7590 2.00000 200 -2.7546 2.00000 201 -2.7531 2.00000 202 -2.7066 2.00000 203 -2.5371 2.00000 204 -2.5288 2.00000 205 -2.5186 2.00000 206 -2.5101 2.00000 207 -2.4867 2.00000 208 -2.4838 2.00000 209 -2.3968 2.00000 210 -2.3522 2.00000 211 -2.3253 2.00000 212 -2.3221 2.00000 213 -2.2768 2.00000 214 -2.2747 2.00000 215 -2.2503 2.00000 216 -2.2343 2.00000 217 -2.1519 2.00000 218 -2.1364 2.00000 219 -2.0063 2.00000 220 -2.0024 2.00000 221 -1.9703 2.00000 222 -1.9415 2.00000 223 -1.8356 2.00000 224 -1.8166 2.00000 225 -1.8097 2.00000 226 -1.7726 2.00000 227 -1.7613 2.00000 228 -1.7004 2.00000 229 -1.6414 2.00000 230 -1.6380 2.00000 231 -1.5765 2.00000 232 -1.5695 2.00000 233 -1.5576 2.00000 234 -1.5098 2.00000 235 -1.4536 2.00000 236 -1.3880 2.00000 237 -1.3819 2.00000 238 -1.3523 2.00000 239 -1.3257 2.00000 240 -1.3041 2.00000 241 -1.3016 2.00000 242 -1.2907 2.00000 243 -1.2782 2.00000 244 -1.2455 2.00000 245 -1.2436 2.00000 246 -1.2430 2.00000 247 -1.1767 2.00000 248 -1.1599 2.00000 249 -1.1578 2.00000 250 -1.1204 2.00000 251 -1.0908 2.00000 252 -1.0864 2.00000 253 -1.0768 2.00000 254 -1.0471 2.00000 255 -1.0328 2.00000 256 -0.9758 2.00000 257 -0.9631 2.00000 258 -0.9397 2.00000 259 -0.9370 2.00000 260 -0.9114 2.00000 261 -0.9091 2.00000 262 -0.8790 2.00000 263 -0.8591 2.00000 264 -0.8518 2.00000 265 -0.8189 2.00000 266 -0.8143 2.00000 267 -0.7960 2.00000 268 -0.7416 2.00000 269 -0.6967 2.00000 270 -0.6788 2.00000 271 -0.6695 2.00000 272 -0.6512 2.00000 273 -0.6415 2.00000 274 -0.6336 2.00000 275 -0.5763 2.00000 276 -0.5687 2.00000 277 -0.5326 2.00000 278 -0.4129 2.00000 279 -0.3864 2.00000 280 -0.3648 2.00000 281 5.0249 0.00000 282 5.1460 0.00000 283 6.1038 0.00000 284 6.1389 0.00000 285 6.4760 0.00000 286 6.5551 0.00000 287 6.5660 0.00000 288 6.7697 0.00000 289 6.9400 0.00000 290 7.0902 0.00000 291 7.1170 0.00000 292 7.1251 0.00000 293 7.2409 0.00000 294 7.2549 0.00000 295 7.3108 0.00000 296 7.3923 0.00000 297 7.4070 0.00000 298 7.5296 0.00000 299 7.5399 0.00000 300 7.5734 0.00000 301 7.6185 0.00000 302 7.6876 0.00000 303 7.7307 0.00000 304 7.7451 0.00000 305 7.7992 0.00000 306 7.7998 0.00000 307 7.8525 0.00000 308 7.8844 0.00000 309 7.9037 0.00000 310 7.9135 0.00000 311 7.9593 0.00000 312 7.9644 0.00000 313 8.0316 0.00000 314 8.0322 0.00000 315 8.0661 0.00000 316 8.0788 0.00000 317 8.1628 0.00000 318 8.1924 0.00000 319 8.2086 0.00000 320 8.2477 0.00000 321 8.2597 0.00000 322 8.2727 0.00000 323 8.3306 0.00000 324 8.3657 0.00000 325 8.3816 0.00000 326 8.4077 0.00000 327 8.4205 0.00000 328 8.4370 0.00000 329 8.5063 0.00000 330 8.5379 0.00000 331 8.5812 0.00000 332 8.5875 0.00000 333 8.6455 0.00000 334 8.7379 0.00000 335 8.7383 0.00000 336 8.8253 0.00000 337 8.8306 0.00000 338 8.8472 0.00000 339 8.8745 0.00000 340 8.9328 0.00000 341 8.9499 0.00000 342 8.9508 0.00000 343 8.9786 0.00000 344 8.9932 0.00000 345 9.0352 0.00000 346 9.0636 0.00000 347 9.1436 0.00000 348 9.1578 0.00000 349 9.1984 0.00000 350 9.2161 0.00000 351 9.2338 0.00000 352 9.2599 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0773 2.00000 2 -28.0773 2.00000 3 -27.6029 2.00000 4 -27.6027 2.00000 5 -27.5528 2.00000 6 -27.5526 2.00000 7 -27.5459 2.00000 8 -27.5458 2.00000 9 -23.5610 2.00000 10 -23.5544 2.00000 11 -23.4910 2.00000 12 -23.4843 2.00000 13 -23.0581 2.00000 14 -23.0506 2.00000 15 -22.9996 2.00000 16 -22.9973 2.00000 17 -19.9829 2.00000 18 -19.9636 2.00000 19 -19.8490 2.00000 20 -19.8416 2.00000 21 -19.8195 2.00000 22 -19.8030 2.00000 23 -19.7949 2.00000 24 -19.7934 2.00000 25 -19.6660 2.00000 26 -19.6592 2.00000 27 -19.6475 2.00000 28 -19.6424 2.00000 29 -19.6416 2.00000 30 -19.6168 2.00000 31 -19.5862 2.00000 32 -19.5743 2.00000 33 -19.5557 2.00000 34 -19.5530 2.00000 35 -19.5361 2.00000 36 -19.4911 2.00000 37 -19.3638 2.00000 38 -19.3536 2.00000 39 -19.3200 2.00000 40 -19.2984 2.00000 41 -19.2965 2.00000 42 -19.2926 2.00000 43 -19.2444 2.00000 44 -19.2428 2.00000 45 -19.2347 2.00000 46 -19.2232 2.00000 47 -19.1907 2.00000 48 -19.1723 2.00000 49 -19.1302 2.00000 50 -19.1263 2.00000 51 -18.9128 2.00000 52 -18.8723 2.00000 53 -18.8560 2.00000 54 -18.8447 2.00000 55 -18.8312 2.00000 56 -18.8106 2.00000 57 -18.7952 2.00000 58 -18.7929 2.00000 59 -18.7522 2.00000 60 -18.7381 2.00000 61 -18.7006 2.00000 62 -18.6825 2.00000 63 -13.4728 2.00000 64 -13.4709 2.00000 65 -13.0345 2.00000 66 -13.0317 2.00000 67 -12.9093 2.00000 68 -12.9076 2.00000 69 -12.7689 2.00000 70 -12.7654 2.00000 71 -11.5956 2.00000 72 -11.5942 2.00000 73 -11.5794 2.00000 74 -11.5788 2.00000 75 -11.5449 2.00000 76 -11.5446 2.00000 77 -11.1603 2.00000 78 -11.1509 2.00000 79 -11.1483 2.00000 80 -11.1370 2.00000 81 -11.1240 2.00000 82 -11.1202 2.00000 83 -11.1128 2.00000 84 -11.1058 2.00000 85 -11.0969 2.00000 86 -11.0894 2.00000 87 -11.0734 2.00000 88 -11.0690 2.00000 89 -11.0478 2.00000 90 -11.0451 2.00000 91 -11.0441 2.00000 92 -11.0409 2.00000 93 -11.0321 2.00000 94 -11.0309 2.00000 95 -9.5757 2.00000 96 -9.3958 2.00000 97 -9.3426 2.00000 98 -9.1825 2.00000 99 -8.9641 2.00000 100 -8.7971 2.00000 101 -8.7971 2.00000 102 -8.5748 2.00000 103 -8.0785 2.00000 104 -7.9988 2.00000 105 -7.8003 2.00000 106 -7.7967 2.00000 107 -7.7133 2.00000 108 -7.7079 2.00000 109 -7.6931 2.00000 110 -7.6579 2.00000 111 -7.5811 2.00000 112 -7.5067 2.00000 113 -7.5026 2.00000 114 -7.4896 2.00000 115 -7.4615 2.00000 116 -7.4427 2.00000 117 -7.4401 2.00000 118 -7.3893 2.00000 119 -7.3668 2.00000 120 -7.3427 2.00000 121 -7.2590 2.00000 122 -7.2291 2.00000 123 -7.1886 2.00000 124 -7.1277 2.00000 125 -7.0600 2.00000 126 -7.0003 2.00000 127 -6.9369 2.00000 128 -6.9084 2.00000 129 -6.8623 2.00000 130 -6.7347 2.00000 131 -6.6642 2.00000 132 -6.6557 2.00000 133 -6.6491 2.00000 134 -6.5826 2.00000 135 -6.5741 2.00000 136 -6.5451 2.00000 137 -6.4168 2.00000 138 -6.3866 2.00000 139 -6.2781 2.00000 140 -6.2539 2.00000 141 -6.2449 2.00000 142 -6.1275 2.00000 143 -6.1209 2.00000 144 -6.1010 2.00000 145 -5.9278 2.00000 146 -5.8818 2.00000 147 -5.7081 2.00000 148 -5.6959 2.00000 149 -5.4533 2.00000 150 -5.3573 2.00000 151 -5.2677 2.00000 152 -5.1920 2.00000 153 -5.0282 2.00000 154 -4.9480 2.00000 155 -4.8659 2.00000 156 -4.7865 2.00000 157 -4.7190 2.00000 158 -4.7114 2.00000 159 -4.6954 2.00000 160 -4.6883 2.00000 161 -4.6583 2.00000 162 -4.5664 2.00000 163 -4.5505 2.00000 164 -4.4292 2.00000 165 -4.3741 2.00000 166 -4.3638 2.00000 167 -4.1774 2.00000 168 -4.1370 2.00000 169 -3.9292 2.00000 170 -3.7830 2.00000 171 -3.7768 2.00000 172 -3.7742 2.00000 173 -3.7131 2.00000 174 -3.6857 2.00000 175 -3.5823 2.00000 176 -3.5629 2.00000 177 -3.4930 2.00000 178 -3.4800 2.00000 179 -3.4352 2.00000 180 -3.4193 2.00000 181 -3.3355 2.00000 182 -3.2926 2.00000 183 -3.2541 2.00000 184 -3.2420 2.00000 185 -3.2125 2.00000 186 -3.1828 2.00000 187 -3.1798 2.00000 188 -3.1614 2.00000 189 -3.1124 2.00000 190 -3.1103 2.00000 191 -3.0666 2.00000 192 -3.0613 2.00000 193 -2.9806 2.00000 194 -2.9396 2.00000 195 -2.8972 2.00000 196 -2.8562 2.00000 197 -2.8281 2.00000 198 -2.7901 2.00000 199 -2.7842 2.00000 200 -2.7825 2.00000 201 -2.7258 2.00000 202 -2.7058 2.00000 203 -2.5667 2.00000 204 -2.5336 2.00000 205 -2.5170 2.00000 206 -2.4940 2.00000 207 -2.4916 2.00000 208 -2.4582 2.00000 209 -2.4080 2.00000 210 -2.3539 2.00000 211 -2.3534 2.00000 212 -2.2877 2.00000 213 -2.2785 2.00000 214 -2.2630 2.00000 215 -2.2522 2.00000 216 -2.2435 2.00000 217 -2.1530 2.00000 218 -2.1446 2.00000 219 -2.0229 2.00000 220 -1.9799 2.00000 221 -1.9313 2.00000 222 -1.9301 2.00000 223 -1.8611 2.00000 224 -1.8384 2.00000 225 -1.8301 2.00000 226 -1.7946 2.00000 227 -1.7490 2.00000 228 -1.7014 2.00000 229 -1.6421 2.00000 230 -1.6209 2.00000 231 -1.5796 2.00000 232 -1.5688 2.00000 233 -1.5639 2.00000 234 -1.4983 2.00000 235 -1.4328 2.00000 236 -1.4248 2.00000 237 -1.3737 2.00000 238 -1.3560 2.00000 239 -1.3224 2.00000 240 -1.3156 2.00000 241 -1.3124 2.00000 242 -1.2947 2.00000 243 -1.2916 2.00000 244 -1.2530 2.00000 245 -1.2500 2.00000 246 -1.2098 2.00000 247 -1.2065 2.00000 248 -1.1550 2.00000 249 -1.1312 2.00000 250 -1.1301 2.00000 251 -1.1052 2.00000 252 -1.0578 2.00000 253 -1.0498 2.00000 254 -1.0407 2.00000 255 -1.0015 2.00000 256 -0.9855 2.00000 257 -0.9765 2.00000 258 -0.9591 2.00000 259 -0.9556 2.00000 260 -0.9335 2.00000 261 -0.8994 2.00000 262 -0.8605 2.00000 263 -0.8590 2.00000 264 -0.8583 2.00000 265 -0.8261 2.00000 266 -0.7999 2.00000 267 -0.7868 2.00000 268 -0.7414 2.00000 269 -0.6961 2.00000 270 -0.6909 2.00000 271 -0.6715 2.00000 272 -0.6506 2.00000 273 -0.6418 2.00000 274 -0.6296 2.00000 275 -0.5822 2.00000 276 -0.5653 2.00000 277 -0.5248 2.00000 278 -0.4527 2.00000 279 -0.3817 2.00000 280 -0.3379 2.00000 281 5.2287 0.00000 282 5.3610 0.00000 283 5.4059 0.00000 284 6.0041 0.00000 285 6.4926 0.00000 286 6.6298 0.00000 287 6.8378 0.00000 288 6.8459 0.00000 289 7.0085 0.00000 290 7.1277 0.00000 291 7.1321 0.00000 292 7.1660 0.00000 293 7.1725 0.00000 294 7.3447 0.00000 295 7.3530 0.00000 296 7.3821 0.00000 297 7.4100 0.00000 298 7.4546 0.00000 299 7.5683 0.00000 300 7.5701 0.00000 301 7.5763 0.00000 302 7.6894 0.00000 303 7.7172 0.00000 304 7.7215 0.00000 305 7.7953 0.00000 306 7.8033 0.00000 307 7.8381 0.00000 308 7.8430 0.00000 309 7.8897 0.00000 310 7.9045 0.00000 311 7.9409 0.00000 312 7.9906 0.00000 313 8.0209 0.00000 314 8.0231 0.00000 315 8.1102 0.00000 316 8.1160 0.00000 317 8.1567 0.00000 318 8.1675 0.00000 319 8.1809 0.00000 320 8.2140 0.00000 321 8.2271 0.00000 322 8.2500 0.00000 323 8.3658 0.00000 324 8.4028 0.00000 325 8.4146 0.00000 326 8.4361 0.00000 327 8.4433 0.00000 328 8.4885 0.00000 329 8.5118 0.00000 330 8.5556 0.00000 331 8.5902 0.00000 332 8.6411 0.00000 333 8.6766 0.00000 334 8.7492 0.00000 335 8.7730 0.00000 336 8.7746 0.00000 337 8.7879 0.00000 338 8.8138 0.00000 339 8.8154 0.00000 340 8.8503 0.00000 341 8.8526 0.00000 342 8.9020 0.00000 343 8.9384 0.00000 344 8.9982 0.00000 345 9.0429 0.00000 346 9.0500 0.00000 347 9.0529 0.00000 348 9.0916 0.00000 349 9.1385 0.00000 350 9.2152 0.00000 351 9.2607 0.00000 352 9.2876 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0773 2.00000 2 -28.0773 2.00000 3 -27.6029 2.00000 4 -27.6027 2.00000 5 -27.5527 2.00000 6 -27.5526 2.00000 7 -27.5459 2.00000 8 -27.5459 2.00000 9 -23.5623 2.00000 10 -23.5526 2.00000 11 -23.4892 2.00000 12 -23.4858 2.00000 13 -23.0571 2.00000 14 -23.0519 2.00000 15 -23.0008 2.00000 16 -22.9961 2.00000 17 -19.9864 2.00000 18 -19.9698 2.00000 19 -19.8482 2.00000 20 -19.8437 2.00000 21 -19.8191 2.00000 22 -19.8064 2.00000 23 -19.7931 2.00000 24 -19.7785 2.00000 25 -19.6669 2.00000 26 -19.6611 2.00000 27 -19.6447 2.00000 28 -19.6368 2.00000 29 -19.6349 2.00000 30 -19.6260 2.00000 31 -19.5836 2.00000 32 -19.5713 2.00000 33 -19.5603 2.00000 34 -19.5544 2.00000 35 -19.5446 2.00000 36 -19.4804 2.00000 37 -19.3670 2.00000 38 -19.3497 2.00000 39 -19.3125 2.00000 40 -19.3087 2.00000 41 -19.2923 2.00000 42 -19.2915 2.00000 43 -19.2506 2.00000 44 -19.2432 2.00000 45 -19.2364 2.00000 46 -19.2028 2.00000 47 -19.1853 2.00000 48 -19.1774 2.00000 49 -19.1415 2.00000 50 -19.1281 2.00000 51 -18.9132 2.00000 52 -18.8719 2.00000 53 -18.8581 2.00000 54 -18.8456 2.00000 55 -18.8312 2.00000 56 -18.8120 2.00000 57 -18.7968 2.00000 58 -18.7948 2.00000 59 -18.7514 2.00000 60 -18.7375 2.00000 61 -18.6999 2.00000 62 -18.6823 2.00000 63 -13.4762 2.00000 64 -13.4758 2.00000 65 -13.0265 2.00000 66 -13.0238 2.00000 67 -12.9109 2.00000 68 -12.9078 2.00000 69 -12.7691 2.00000 70 -12.7647 2.00000 71 -11.5956 2.00000 72 -11.5952 2.00000 73 -11.5803 2.00000 74 -11.5785 2.00000 75 -11.5464 2.00000 76 -11.5458 2.00000 77 -11.1617 2.00000 78 -11.1516 2.00000 79 -11.1486 2.00000 80 -11.1380 2.00000 81 -11.1245 2.00000 82 -11.1187 2.00000 83 -11.1137 2.00000 84 -11.1056 2.00000 85 -11.0964 2.00000 86 -11.0897 2.00000 87 -11.0732 2.00000 88 -11.0696 2.00000 89 -11.0461 2.00000 90 -11.0455 2.00000 91 -11.0450 2.00000 92 -11.0417 2.00000 93 -11.0325 2.00000 94 -11.0313 2.00000 95 -9.5526 2.00000 96 -9.3587 2.00000 97 -9.3177 2.00000 98 -9.1377 2.00000 99 -9.0198 2.00000 100 -8.8178 2.00000 101 -8.8154 2.00000 102 -8.6683 2.00000 103 -8.0522 2.00000 104 -8.0051 2.00000 105 -7.8140 2.00000 106 -7.7631 2.00000 107 -7.7435 2.00000 108 -7.7388 2.00000 109 -7.6958 2.00000 110 -7.6710 2.00000 111 -7.5571 2.00000 112 -7.5363 2.00000 113 -7.5327 2.00000 114 -7.4961 2.00000 115 -7.4476 2.00000 116 -7.4456 2.00000 117 -7.4393 2.00000 118 -7.3817 2.00000 119 -7.3475 2.00000 120 -7.3001 2.00000 121 -7.2955 2.00000 122 -7.2564 2.00000 123 -7.1307 2.00000 124 -7.1150 2.00000 125 -7.0456 2.00000 126 -6.9513 2.00000 127 -6.9480 2.00000 128 -6.9480 2.00000 129 -6.7652 2.00000 130 -6.7454 2.00000 131 -6.6711 2.00000 132 -6.6530 2.00000 133 -6.6402 2.00000 134 -6.6173 2.00000 135 -6.5883 2.00000 136 -6.5076 2.00000 137 -6.4487 2.00000 138 -6.3452 2.00000 139 -6.2811 2.00000 140 -6.2596 2.00000 141 -6.2419 2.00000 142 -6.1657 2.00000 143 -6.1468 2.00000 144 -6.0824 2.00000 145 -5.9144 2.00000 146 -5.8976 2.00000 147 -5.7317 2.00000 148 -5.6745 2.00000 149 -5.4293 2.00000 150 -5.3693 2.00000 151 -5.1942 2.00000 152 -5.1839 2.00000 153 -5.0513 2.00000 154 -4.9619 2.00000 155 -4.9199 2.00000 156 -4.7925 2.00000 157 -4.7647 2.00000 158 -4.7630 2.00000 159 -4.6742 2.00000 160 -4.6412 2.00000 161 -4.6223 2.00000 162 -4.5928 2.00000 163 -4.5291 2.00000 164 -4.4272 2.00000 165 -4.3360 2.00000 166 -4.2922 2.00000 167 -4.2520 2.00000 168 -4.2198 2.00000 169 -3.8822 2.00000 170 -3.8624 2.00000 171 -3.8118 2.00000 172 -3.7650 2.00000 173 -3.6733 2.00000 174 -3.6588 2.00000 175 -3.5955 2.00000 176 -3.5436 2.00000 177 -3.4184 2.00000 178 -3.3784 2.00000 179 -3.3334 2.00000 180 -3.3330 2.00000 181 -3.2812 2.00000 182 -3.2743 2.00000 183 -3.2548 2.00000 184 -3.2326 2.00000 185 -3.2079 2.00000 186 -3.1888 2.00000 187 -3.1755 2.00000 188 -3.1733 2.00000 189 -3.1546 2.00000 190 -3.1476 2.00000 191 -3.0698 2.00000 192 -3.0655 2.00000 193 -3.0242 2.00000 194 -3.0179 2.00000 195 -2.9022 2.00000 196 -2.8732 2.00000 197 -2.8639 2.00000 198 -2.8464 2.00000 199 -2.8314 2.00000 200 -2.7725 2.00000 201 -2.7350 2.00000 202 -2.6882 2.00000 203 -2.5836 2.00000 204 -2.5828 2.00000 205 -2.5797 2.00000 206 -2.5699 2.00000 207 -2.4935 2.00000 208 -2.4876 2.00000 209 -2.3751 2.00000 210 -2.3594 2.00000 211 -2.3095 2.00000 212 -2.2999 2.00000 213 -2.2752 2.00000 214 -2.2496 2.00000 215 -2.2459 2.00000 216 -2.2197 2.00000 217 -2.1855 2.00000 218 -2.0965 2.00000 219 -1.9952 2.00000 220 -1.9554 2.00000 221 -1.8839 2.00000 222 -1.8695 2.00000 223 -1.8484 2.00000 224 -1.8181 2.00000 225 -1.7979 2.00000 226 -1.7796 2.00000 227 -1.7546 2.00000 228 -1.7494 2.00000 229 -1.6090 2.00000 230 -1.6023 2.00000 231 -1.5901 2.00000 232 -1.5759 2.00000 233 -1.5554 2.00000 234 -1.5253 2.00000 235 -1.4355 2.00000 236 -1.4189 2.00000 237 -1.4155 2.00000 238 -1.3569 2.00000 239 -1.3405 2.00000 240 -1.2983 2.00000 241 -1.2912 2.00000 242 -1.2812 2.00000 243 -1.2683 2.00000 244 -1.2652 2.00000 245 -1.2588 2.00000 246 -1.2038 2.00000 247 -1.1985 2.00000 248 -1.1811 2.00000 249 -1.1327 2.00000 250 -1.1205 2.00000 251 -1.0635 2.00000 252 -1.0592 2.00000 253 -1.0590 2.00000 254 -1.0544 2.00000 255 -1.0158 2.00000 256 -0.9895 2.00000 257 -0.9822 2.00000 258 -0.9742 2.00000 259 -0.9484 2.00000 260 -0.9368 2.00000 261 -0.8961 2.00000 262 -0.8947 2.00000 263 -0.8940 2.00000 264 -0.8934 2.00000 265 -0.8401 2.00000 266 -0.8304 2.00000 267 -0.7948 2.00000 268 -0.7466 2.00000 269 -0.7352 2.00000 270 -0.6831 2.00000 271 -0.6814 2.00000 272 -0.6567 2.00000 273 -0.6348 2.00000 274 -0.6196 2.00000 275 -0.5805 2.00000 276 -0.5578 2.00000 277 -0.4970 2.00000 278 -0.4750 2.00000 279 -0.3781 2.00000 280 -0.3380 2.00000 281 5.2015 0.00000 282 5.4576 0.00000 283 6.2046 0.00000 284 6.2333 0.00000 285 6.3293 0.00000 286 6.3431 0.00000 287 6.6346 0.00000 288 6.7032 0.00000 289 6.8082 0.00000 290 6.8415 0.00000 291 7.0482 0.00000 292 7.1250 0.00000 293 7.1293 0.00000 294 7.1419 0.00000 295 7.1922 0.00000 296 7.2705 0.00000 297 7.3271 0.00000 298 7.3989 0.00000 299 7.5064 0.00000 300 7.6041 0.00000 301 7.6128 0.00000 302 7.6218 0.00000 303 7.7125 0.00000 304 7.7391 0.00000 305 7.7833 0.00000 306 7.8670 0.00000 307 7.8819 0.00000 308 7.9356 0.00000 309 7.9645 0.00000 310 8.0017 0.00000 311 8.0127 0.00000 312 8.0408 0.00000 313 8.0571 0.00000 314 8.0705 0.00000 315 8.1028 0.00000 316 8.1076 0.00000 317 8.1909 0.00000 318 8.2145 0.00000 319 8.2425 0.00000 320 8.2591 0.00000 321 8.2881 0.00000 322 8.2982 0.00000 323 8.3426 0.00000 324 8.3539 0.00000 325 8.4771 0.00000 326 8.4796 0.00000 327 8.5435 0.00000 328 8.5447 0.00000 329 8.5595 0.00000 330 8.5900 0.00000 331 8.6497 0.00000 332 8.6951 0.00000 333 8.7294 0.00000 334 8.7431 0.00000 335 8.7472 0.00000 336 8.7581 0.00000 337 8.8179 0.00000 338 8.8734 0.00000 339 8.9121 0.00000 340 8.9467 0.00000 341 8.9683 0.00000 342 8.9768 0.00000 343 9.0003 0.00000 344 9.0157 0.00000 345 9.0162 0.00000 346 9.1219 0.00000 347 9.1363 0.00000 348 9.1558 0.00000 349 9.1682 0.00000 350 9.2037 0.00000 351 9.2070 0.00000 352 9.2308 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0773 2.00000 2 -28.0773 2.00000 3 -27.6028 2.00000 4 -27.6028 2.00000 5 -27.5527 2.00000 6 -27.5527 2.00000 7 -27.5459 2.00000 8 -27.5459 2.00000 9 -23.5616 2.00000 10 -23.5534 2.00000 11 -23.4901 2.00000 12 -23.4850 2.00000 13 -23.0577 2.00000 14 -23.0514 2.00000 15 -23.0003 2.00000 16 -22.9968 2.00000 17 -19.9845 2.00000 18 -19.9721 2.00000 19 -19.8470 2.00000 20 -19.8415 2.00000 21 -19.8246 2.00000 22 -19.8040 2.00000 23 -19.7893 2.00000 24 -19.7838 2.00000 25 -19.6641 2.00000 26 -19.6617 2.00000 27 -19.6423 2.00000 28 -19.6406 2.00000 29 -19.6356 2.00000 30 -19.6244 2.00000 31 -19.5900 2.00000 32 -19.5708 2.00000 33 -19.5573 2.00000 34 -19.5538 2.00000 35 -19.5455 2.00000 36 -19.4802 2.00000 37 -19.3650 2.00000 38 -19.3515 2.00000 39 -19.3153 2.00000 40 -19.3040 2.00000 41 -19.2943 2.00000 42 -19.2915 2.00000 43 -19.2467 2.00000 44 -19.2422 2.00000 45 -19.2400 2.00000 46 -19.2086 2.00000 47 -19.1863 2.00000 48 -19.1715 2.00000 49 -19.1382 2.00000 50 -19.1319 2.00000 51 -18.9140 2.00000 52 -18.8718 2.00000 53 -18.8582 2.00000 54 -18.8460 2.00000 55 -18.8316 2.00000 56 -18.8113 2.00000 57 -18.7962 2.00000 58 -18.7950 2.00000 59 -18.7517 2.00000 60 -18.7376 2.00000 61 -18.7001 2.00000 62 -18.6824 2.00000 63 -13.4764 2.00000 64 -13.4756 2.00000 65 -13.0263 2.00000 66 -13.0240 2.00000 67 -12.9096 2.00000 68 -12.9091 2.00000 69 -12.7669 2.00000 70 -12.7667 2.00000 71 -11.5958 2.00000 72 -11.5953 2.00000 73 -11.5798 2.00000 74 -11.5790 2.00000 75 -11.5462 2.00000 76 -11.5460 2.00000 77 -11.1585 2.00000 78 -11.1584 2.00000 79 -11.1429 2.00000 80 -11.1425 2.00000 81 -11.1167 2.00000 82 -11.1166 2.00000 83 -11.1154 2.00000 84 -11.1151 2.00000 85 -11.0913 2.00000 86 -11.0910 2.00000 87 -11.0718 2.00000 88 -11.0716 2.00000 89 -11.0458 2.00000 90 -11.0456 2.00000 91 -11.0438 2.00000 92 -11.0437 2.00000 93 -11.0318 2.00000 94 -11.0316 2.00000 95 -9.5518 2.00000 96 -9.3592 2.00000 97 -9.3178 2.00000 98 -9.1391 2.00000 99 -9.0111 2.00000 100 -8.8291 2.00000 101 -8.8154 2.00000 102 -8.6648 2.00000 103 -8.0368 2.00000 104 -8.0170 2.00000 105 -7.8077 2.00000 106 -7.7767 2.00000 107 -7.7544 2.00000 108 -7.7223 2.00000 109 -7.6869 2.00000 110 -7.6291 2.00000 111 -7.6249 2.00000 112 -7.5541 2.00000 113 -7.5166 2.00000 114 -7.5083 2.00000 115 -7.4631 2.00000 116 -7.4120 2.00000 117 -7.4053 2.00000 118 -7.3993 2.00000 119 -7.3523 2.00000 120 -7.3244 2.00000 121 -7.2723 2.00000 122 -7.2437 2.00000 123 -7.1385 2.00000 124 -7.1120 2.00000 125 -7.0704 2.00000 126 -6.9397 2.00000 127 -6.9345 2.00000 128 -6.9194 2.00000 129 -6.8126 2.00000 130 -6.7474 2.00000 131 -6.6995 2.00000 132 -6.6683 2.00000 133 -6.6307 2.00000 134 -6.5926 2.00000 135 -6.5747 2.00000 136 -6.5180 2.00000 137 -6.4290 2.00000 138 -6.3172 2.00000 139 -6.3057 2.00000 140 -6.2560 2.00000 141 -6.2460 2.00000 142 -6.1645 2.00000 143 -6.1559 2.00000 144 -6.0819 2.00000 145 -5.9149 2.00000 146 -5.8966 2.00000 147 -5.7140 2.00000 148 -5.6944 2.00000 149 -5.4033 2.00000 150 -5.3776 2.00000 151 -5.2137 2.00000 152 -5.1929 2.00000 153 -5.0207 2.00000 154 -5.0125 2.00000 155 -4.8507 2.00000 156 -4.8170 2.00000 157 -4.7509 2.00000 158 -4.7258 2.00000 159 -4.7186 2.00000 160 -4.6595 2.00000 161 -4.6194 2.00000 162 -4.5882 2.00000 163 -4.4909 2.00000 164 -4.4790 2.00000 165 -4.3350 2.00000 166 -4.2990 2.00000 167 -4.2599 2.00000 168 -4.2118 2.00000 169 -3.8917 2.00000 170 -3.8597 2.00000 171 -3.8152 2.00000 172 -3.7561 2.00000 173 -3.6659 2.00000 174 -3.6649 2.00000 175 -3.5895 2.00000 176 -3.5358 2.00000 177 -3.4052 2.00000 178 -3.3992 2.00000 179 -3.3339 2.00000 180 -3.3304 2.00000 181 -3.3096 2.00000 182 -3.2699 2.00000 183 -3.2600 2.00000 184 -3.2307 2.00000 185 -3.2269 2.00000 186 -3.1817 2.00000 187 -3.1780 2.00000 188 -3.1512 2.00000 189 -3.1290 2.00000 190 -3.1280 2.00000 191 -3.0861 2.00000 192 -3.0468 2.00000 193 -3.0304 2.00000 194 -3.0213 2.00000 195 -2.9006 2.00000 196 -2.8606 2.00000 197 -2.8455 2.00000 198 -2.8430 2.00000 199 -2.8015 2.00000 200 -2.7908 2.00000 201 -2.7400 2.00000 202 -2.7370 2.00000 203 -2.5938 2.00000 204 -2.5901 2.00000 205 -2.5756 2.00000 206 -2.5662 2.00000 207 -2.4927 2.00000 208 -2.4855 2.00000 209 -2.3600 2.00000 210 -2.3224 2.00000 211 -2.3150 2.00000 212 -2.3104 2.00000 213 -2.2835 2.00000 214 -2.2643 2.00000 215 -2.2336 2.00000 216 -2.2336 2.00000 217 -2.1834 2.00000 218 -2.1134 2.00000 219 -2.0010 2.00000 220 -1.9569 2.00000 221 -1.8783 2.00000 222 -1.8647 2.00000 223 -1.8561 2.00000 224 -1.8194 2.00000 225 -1.7926 2.00000 226 -1.7783 2.00000 227 -1.7694 2.00000 228 -1.7549 2.00000 229 -1.6176 2.00000 230 -1.6060 2.00000 231 -1.5889 2.00000 232 -1.5709 2.00000 233 -1.5223 2.00000 234 -1.5221 2.00000 235 -1.4504 2.00000 236 -1.4126 2.00000 237 -1.4106 2.00000 238 -1.3648 2.00000 239 -1.3370 2.00000 240 -1.3030 2.00000 241 -1.2874 2.00000 242 -1.2718 2.00000 243 -1.2700 2.00000 244 -1.2619 2.00000 245 -1.2576 2.00000 246 -1.2260 2.00000 247 -1.1846 2.00000 248 -1.1738 2.00000 249 -1.1565 2.00000 250 -1.1057 2.00000 251 -1.0858 2.00000 252 -1.0829 2.00000 253 -1.0454 2.00000 254 -1.0340 2.00000 255 -1.0206 2.00000 256 -0.9906 2.00000 257 -0.9792 2.00000 258 -0.9614 2.00000 259 -0.9529 2.00000 260 -0.9402 2.00000 261 -0.9030 2.00000 262 -0.8993 2.00000 263 -0.8935 2.00000 264 -0.8850 2.00000 265 -0.8199 2.00000 266 -0.8189 2.00000 267 -0.7932 2.00000 268 -0.7409 2.00000 269 -0.7313 2.00000 270 -0.6845 2.00000 271 -0.6809 2.00000 272 -0.6540 2.00000 273 -0.6455 2.00000 274 -0.6347 2.00000 275 -0.5773 2.00000 276 -0.5685 2.00000 277 -0.5407 2.00000 278 -0.4106 2.00000 279 -0.3825 2.00000 280 -0.3634 2.00000 281 5.3925 0.00000 282 5.6619 0.00000 283 5.7601 0.00000 284 5.8854 0.00000 285 6.4206 0.00000 286 6.4509 0.00000 287 6.5777 0.00000 288 6.6552 0.00000 289 6.8359 0.00000 290 6.9106 0.00000 291 7.0692 0.00000 292 7.1252 0.00000 293 7.1671 0.00000 294 7.2168 0.00000 295 7.2389 0.00000 296 7.3991 0.00000 297 7.4175 0.00000 298 7.4785 0.00000 299 7.4965 0.00000 300 7.5815 0.00000 301 7.5894 0.00000 302 7.6551 0.00000 303 7.7001 0.00000 304 7.7765 0.00000 305 7.8370 0.00000 306 7.8438 0.00000 307 7.8661 0.00000 308 7.8689 0.00000 309 7.9328 0.00000 310 7.9526 0.00000 311 7.9708 0.00000 312 7.9796 0.00000 313 8.0536 0.00000 314 8.0787 0.00000 315 8.1025 0.00000 316 8.1137 0.00000 317 8.1385 0.00000 318 8.1454 0.00000 319 8.2511 0.00000 320 8.2534 0.00000 321 8.3427 0.00000 322 8.3554 0.00000 323 8.3768 0.00000 324 8.3846 0.00000 325 8.4103 0.00000 326 8.4620 0.00000 327 8.5045 0.00000 328 8.5258 0.00000 329 8.5668 0.00000 330 8.5856 0.00000 331 8.6069 0.00000 332 8.6348 0.00000 333 8.6680 0.00000 334 8.7293 0.00000 335 8.7566 0.00000 336 8.7676 0.00000 337 8.8241 0.00000 338 8.8521 0.00000 339 8.9305 0.00000 340 8.9390 0.00000 341 8.9453 0.00000 342 8.9950 0.00000 343 9.0168 0.00000 344 9.0243 0.00000 345 9.0807 0.00000 346 9.0946 0.00000 347 9.1288 0.00000 348 9.1300 0.00000 349 9.1969 0.00000 350 9.2231 0.00000 351 9.2252 0.00000 352 9.2554 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0773 2.00000 2 -28.0773 2.00000 3 -27.6029 2.00000 4 -27.6027 2.00000 5 -27.5527 2.00000 6 -27.5526 2.00000 7 -27.5459 2.00000 8 -27.5459 2.00000 9 -23.5609 2.00000 10 -23.5542 2.00000 11 -23.4910 2.00000 12 -23.4842 2.00000 13 -23.0583 2.00000 14 -23.0507 2.00000 15 -22.9997 2.00000 16 -22.9974 2.00000 17 -19.9878 2.00000 18 -19.9682 2.00000 19 -19.8459 2.00000 20 -19.8432 2.00000 21 -19.8229 2.00000 22 -19.7988 2.00000 23 -19.7922 2.00000 24 -19.7880 2.00000 25 -19.6650 2.00000 26 -19.6584 2.00000 27 -19.6428 2.00000 28 -19.6406 2.00000 29 -19.6399 2.00000 30 -19.6237 2.00000 31 -19.5882 2.00000 32 -19.5704 2.00000 33 -19.5545 2.00000 34 -19.5542 2.00000 35 -19.5493 2.00000 36 -19.4799 2.00000 37 -19.3617 2.00000 38 -19.3531 2.00000 39 -19.3195 2.00000 40 -19.2987 2.00000 41 -19.2963 2.00000 42 -19.2915 2.00000 43 -19.2460 2.00000 44 -19.2420 2.00000 45 -19.2373 2.00000 46 -19.2164 2.00000 47 -19.1866 2.00000 48 -19.1652 2.00000 49 -19.1363 2.00000 50 -19.1357 2.00000 51 -18.9132 2.00000 52 -18.8729 2.00000 53 -18.8581 2.00000 54 -18.8465 2.00000 55 -18.8320 2.00000 56 -18.8106 2.00000 57 -18.7956 2.00000 58 -18.7950 2.00000 59 -18.7517 2.00000 60 -18.7377 2.00000 61 -18.7003 2.00000 62 -18.6824 2.00000 63 -13.4770 2.00000 64 -13.4750 2.00000 65 -13.0260 2.00000 66 -13.0241 2.00000 67 -12.9103 2.00000 68 -12.9083 2.00000 69 -12.7691 2.00000 70 -12.7645 2.00000 71 -11.5961 2.00000 72 -11.5954 2.00000 73 -11.5811 2.00000 74 -11.5777 2.00000 75 -11.5463 2.00000 76 -11.5459 2.00000 77 -11.1614 2.00000 78 -11.1520 2.00000 79 -11.1490 2.00000 80 -11.1375 2.00000 81 -11.1239 2.00000 82 -11.1195 2.00000 83 -11.1132 2.00000 84 -11.1070 2.00000 85 -11.0972 2.00000 86 -11.0893 2.00000 87 -11.0734 2.00000 88 -11.0692 2.00000 89 -11.0464 2.00000 90 -11.0464 2.00000 91 -11.0447 2.00000 92 -11.0413 2.00000 93 -11.0323 2.00000 94 -11.0309 2.00000 95 -9.5493 2.00000 96 -9.3616 2.00000 97 -9.3170 2.00000 98 -9.1414 2.00000 99 -9.0038 2.00000 100 -8.8302 2.00000 101 -8.8252 2.00000 102 -8.6600 2.00000 103 -8.0488 2.00000 104 -7.9909 2.00000 105 -7.8070 2.00000 106 -7.8054 2.00000 107 -7.7479 2.00000 108 -7.7165 2.00000 109 -7.6856 2.00000 110 -7.6660 2.00000 111 -7.5686 2.00000 112 -7.5440 2.00000 113 -7.5149 2.00000 114 -7.5114 2.00000 115 -7.4634 2.00000 116 -7.4374 2.00000 117 -7.4116 2.00000 118 -7.3971 2.00000 119 -7.3645 2.00000 120 -7.3204 2.00000 121 -7.2792 2.00000 122 -7.2128 2.00000 123 -7.1612 2.00000 124 -7.1214 2.00000 125 -7.0401 2.00000 126 -6.9373 2.00000 127 -6.9281 2.00000 128 -6.9221 2.00000 129 -6.8341 2.00000 130 -6.7534 2.00000 131 -6.6873 2.00000 132 -6.6686 2.00000 133 -6.6557 2.00000 134 -6.6083 2.00000 135 -6.5503 2.00000 136 -6.5096 2.00000 137 -6.4203 2.00000 138 -6.3186 2.00000 139 -6.3010 2.00000 140 -6.2552 2.00000 141 -6.2451 2.00000 142 -6.1910 2.00000 143 -6.1368 2.00000 144 -6.0802 2.00000 145 -5.9321 2.00000 146 -5.8731 2.00000 147 -5.7198 2.00000 148 -5.7022 2.00000 149 -5.4183 2.00000 150 -5.3254 2.00000 151 -5.2455 2.00000 152 -5.1884 2.00000 153 -5.0483 2.00000 154 -4.9987 2.00000 155 -4.8892 2.00000 156 -4.7708 2.00000 157 -4.7319 2.00000 158 -4.7183 2.00000 159 -4.6924 2.00000 160 -4.6920 2.00000 161 -4.6247 2.00000 162 -4.5826 2.00000 163 -4.5430 2.00000 164 -4.4563 2.00000 165 -4.3261 2.00000 166 -4.3085 2.00000 167 -4.2593 2.00000 168 -4.2148 2.00000 169 -3.8948 2.00000 170 -3.8548 2.00000 171 -3.8227 2.00000 172 -3.7522 2.00000 173 -3.6746 2.00000 174 -3.6676 2.00000 175 -3.5461 2.00000 176 -3.5310 2.00000 177 -3.4254 2.00000 178 -3.4035 2.00000 179 -3.3361 2.00000 180 -3.3042 2.00000 181 -3.3024 2.00000 182 -3.2976 2.00000 183 -3.2697 2.00000 184 -3.2320 2.00000 185 -3.2170 2.00000 186 -3.1822 2.00000 187 -3.1553 2.00000 188 -3.1379 2.00000 189 -3.1234 2.00000 190 -3.1219 2.00000 191 -3.0903 2.00000 192 -3.0756 2.00000 193 -3.0539 2.00000 194 -3.0202 2.00000 195 -2.9030 2.00000 196 -2.8979 2.00000 197 -2.8432 2.00000 198 -2.8001 2.00000 199 -2.7823 2.00000 200 -2.7768 2.00000 201 -2.7423 2.00000 202 -2.7398 2.00000 203 -2.6037 2.00000 204 -2.5922 2.00000 205 -2.5777 2.00000 206 -2.5610 2.00000 207 -2.4819 2.00000 208 -2.4764 2.00000 209 -2.4023 2.00000 210 -2.3234 2.00000 211 -2.3078 2.00000 212 -2.2888 2.00000 213 -2.2820 2.00000 214 -2.2693 2.00000 215 -2.2569 2.00000 216 -2.2130 2.00000 217 -2.1675 2.00000 218 -2.1291 2.00000 219 -2.0090 2.00000 220 -1.9512 2.00000 221 -1.8794 2.00000 222 -1.8657 2.00000 223 -1.8536 2.00000 224 -1.8491 2.00000 225 -1.7874 2.00000 226 -1.7789 2.00000 227 -1.7788 2.00000 228 -1.7555 2.00000 229 -1.6091 2.00000 230 -1.5907 2.00000 231 -1.5906 2.00000 232 -1.5823 2.00000 233 -1.5247 2.00000 234 -1.5037 2.00000 235 -1.4284 2.00000 236 -1.4255 2.00000 237 -1.4016 2.00000 238 -1.3470 2.00000 239 -1.3439 2.00000 240 -1.3133 2.00000 241 -1.3061 2.00000 242 -1.3005 2.00000 243 -1.2959 2.00000 244 -1.2886 2.00000 245 -1.2422 2.00000 246 -1.2319 2.00000 247 -1.1979 2.00000 248 -1.1661 2.00000 249 -1.1228 2.00000 250 -1.1062 2.00000 251 -1.0671 2.00000 252 -1.0607 2.00000 253 -1.0573 2.00000 254 -1.0322 2.00000 255 -0.9928 2.00000 256 -0.9868 2.00000 257 -0.9644 2.00000 258 -0.9528 2.00000 259 -0.9503 2.00000 260 -0.9336 2.00000 261 -0.9284 2.00000 262 -0.9226 2.00000 263 -0.9043 2.00000 264 -0.8943 2.00000 265 -0.8282 2.00000 266 -0.7978 2.00000 267 -0.7892 2.00000 268 -0.7372 2.00000 269 -0.7199 2.00000 270 -0.6958 2.00000 271 -0.6810 2.00000 272 -0.6543 2.00000 273 -0.6521 2.00000 274 -0.6332 2.00000 275 -0.5864 2.00000 276 -0.5615 2.00000 277 -0.5384 2.00000 278 -0.4517 2.00000 279 -0.3714 2.00000 280 -0.3393 2.00000 281 5.4920 0.00000 282 5.6947 0.00000 283 5.9053 0.00000 284 5.9083 0.00000 285 6.1129 0.00000 286 6.2030 0.00000 287 6.3700 0.00000 288 6.7645 0.00000 289 6.9574 0.00000 290 6.9597 0.00000 291 7.1457 0.00000 292 7.1559 0.00000 293 7.2175 0.00000 294 7.2332 0.00000 295 7.3442 0.00000 296 7.3765 0.00000 297 7.4431 0.00000 298 7.4456 0.00000 299 7.5659 0.00000 300 7.5727 0.00000 301 7.6553 0.00000 302 7.6572 0.00000 303 7.7205 0.00000 304 7.7799 0.00000 305 7.7804 0.00000 306 7.7833 0.00000 307 7.8606 0.00000 308 7.8831 0.00000 309 7.9090 0.00000 310 7.9505 0.00000 311 7.9776 0.00000 312 8.0047 0.00000 313 8.0228 0.00000 314 8.0681 0.00000 315 8.1255 0.00000 316 8.1426 0.00000 317 8.1548 0.00000 318 8.1935 0.00000 319 8.1952 0.00000 320 8.2509 0.00000 321 8.2676 0.00000 322 8.2917 0.00000 323 8.3383 0.00000 324 8.3780 0.00000 325 8.4025 0.00000 326 8.4132 0.00000 327 8.5026 0.00000 328 8.5303 0.00000 329 8.5485 0.00000 330 8.6669 0.00000 331 8.6816 0.00000 332 8.6927 0.00000 333 8.7100 0.00000 334 8.7423 0.00000 335 8.7424 0.00000 336 8.8179 0.00000 337 8.8256 0.00000 338 8.8290 0.00000 339 8.8868 0.00000 340 8.9415 0.00000 341 8.9575 0.00000 342 8.9672 0.00000 343 8.9940 0.00000 344 9.0315 0.00000 345 9.0537 0.00000 346 9.0715 0.00000 347 9.1332 0.00000 348 9.1815 0.00000 349 9.2012 0.00000 350 9.2079 0.00000 351 9.2408 0.00000 352 9.2524 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.131 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.131 -2.147 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.750 -0.000 -0.000 -16.503 -0.000 -0.000 -0.001 -0.001 -0.000 -16.751 0.001 -0.000 -16.505 0.001 -0.001 -0.002 -0.000 0.001 -16.752 -0.000 0.001 -16.505 -0.000 -0.000 -16.503 -0.000 -0.000 -16.253 -0.000 -0.000 -0.001 -0.001 -0.000 -16.505 0.001 -0.000 -16.255 0.001 -0.001 -0.002 -0.000 0.001 -16.505 -0.000 0.001 -16.255 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.027 0.000 0.020 0.027 0.000 0.000 0.000 -0.000 0.001 -0.006 0.219 0.000 0.090 0.030 0.000 -0.078 -0.015 0.000 0.000 0.002 -0.000 -0.001 0.000 0.000 3.348 0.000 0.000 -1.323 0.000 0.000 0.033 0.012 0.000 0.000 0.000 -0.019 0.090 0.000 3.296 0.007 0.000 -1.290 0.000 0.000 0.000 0.035 -0.016 -0.009 -0.027 0.030 0.000 0.007 3.233 0.000 0.000 -1.230 0.000 0.000 -0.023 -0.012 -0.003 0.000 0.000 -1.323 0.000 0.000 1.308 0.000 0.000 -0.026 -0.011 0.000 0.000 0.000 0.020 -0.078 0.000 -1.290 0.000 0.000 1.294 -0.008 0.000 0.000 -0.029 0.016 0.008 0.027 -0.015 0.000 0.000 -1.230 0.000 -0.008 1.237 0.000 0.000 0.018 0.012 0.005 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.012 0.000 0.000 -0.011 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.002 0.000 0.035 -0.023 0.000 -0.029 0.018 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.000 0.000 -0.016 -0.012 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.009 -0.003 0.000 0.008 0.005 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2987025 Edisp (eV): -12.59741 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.90148 1156.90148 1156.90148 Ewald -5223.80547 -8219.56120 -7452.85300 0.00000 -0.00000 424.60880 Hartree 5986.25076 3898.98983 4285.99876 -0.00001 0.00006 285.94527 E(xc) -2509.73086 -2513.92519 -2511.87656 0.00013 0.00002 1.20493 Local -9044.71885 -4152.43965 -5151.10029 0.00174 -0.00006 -682.84524 n-local -688.25354 -696.11473 -690.85004 -0.01484 0.00026 -1.20981 augment 157.22877 169.05611 157.86144 -0.00127 0.00010 -1.18490 Kinetic 10180.02227 10371.70500 10219.68920 0.06213 -0.00023 -26.71407 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.75359 -14.45582 -13.65291 -0.00000 0.00000 0.32720 ------------------------------------------------------------------------------------- Total 0.14097 0.15582 0.11808 0.00000 0.00000 0.13217 in kB 0.15132 0.16726 0.12675 0.00000 0.00000 0.14188 external pressure = 0.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.55 direct lattice vectors reciprocal lattice vectors 19.704072116 0.000000000 -0.093954985 0.050772836 -0.062401572 0.004593941 9.852036058 8.012618601 -0.046977493 0.000000000 0.124803145 0.000000000 -0.855735846 0.000000000 9.457704127 0.000504389 0.000000000 0.105779543 length of vectors 19.704296117 12.699089661 9.496338831 0.080578790 0.124803145 0.105780746 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.379E-05 0.559E+02 0.131E+03 0.185E-10 -.564E+02 0.631E+00 -.271E-19 0.540E+00 0.248E-02 0.214E-06 0.359E-03 0.132E+03 -.379E-05 -.559E+02 -.131E+03 -.175E-10 0.564E+02 -.631E+00 0.271E-19 -.540E+00 -.248E-02 -.214E-06 -.359E-03 -.132E+03 -.469E-05 0.509E+02 0.131E+03 0.107E-10 -.515E+02 0.105E+01 0.169E-20 0.577E+00 0.182E-02 -.841E-07 0.345E-02 0.132E+03 0.469E-05 -.509E+02 -.131E+03 -.449E-11 0.515E+02 -.105E+01 -.169E-20 -.577E+00 -.182E-02 0.841E-07 -.345E-02 -.323E+02 -.766E+02 -.650E+02 0.318E+02 0.759E+02 0.656E+02 0.438E+00 0.623E+00 -.543E+00 0.116E-03 -.394E-03 -.888E-03 0.323E+02 -.766E+02 0.650E+02 -.318E+02 0.759E+02 -.656E+02 -.438E+00 0.623E+00 0.543E+00 -.116E-03 -.394E-03 0.888E-03 0.323E+02 0.766E+02 0.650E+02 -.318E+02 -.759E+02 -.656E+02 -.438E+00 -.623E+00 0.543E+00 -.116E-03 0.394E-03 0.888E-03 -.323E+02 0.766E+02 -.650E+02 0.318E+02 -.759E+02 0.656E+02 0.438E+00 -.623E+00 -.543E+00 0.116E-03 0.394E-03 -.888E-03 -.738E-12 -.182E-13 -.202E-11 0.319E-12 0.216E-12 -.414E-12 -.417E-27 0.000E+00 0.000E+00 -.730E-12 -.541E-12 -.616E-12 0.546E-13 0.101E-12 0.278E-13 0.289E-11 -.918E-11 -.258E-11 0.120E-25 0.000E+00 0.000E+00 -.441E-12 -.355E-12 -.595E-12 -.681E-13 -.533E-13 -.223E-13 -.738E-13 0.104E-12 0.136E-11 0.568E-28 0.000E+00 0.505E-28 0.111E-12 0.292E-12 0.108E-11 -.424E-12 -.366E-12 0.189E-11 -.420E-12 0.675E-12 0.812E-12 0.947E-28 0.000E+00 -.505E-28 0.526E-12 -.962E-13 0.493E-12 -.207E+01 0.381E+01 0.754E+01 0.202E+01 -.376E+01 -.825E+01 0.300E-01 -.255E-01 0.695E+00 0.902E-04 0.478E-03 0.422E-03 0.207E+01 0.381E+01 -.754E+01 -.202E+01 -.376E+01 0.825E+01 -.300E-01 -.255E-01 -.695E+00 -.903E-04 0.478E-03 -.422E-03 0.207E+01 -.381E+01 -.754E+01 -.202E+01 0.376E+01 0.825E+01 -.300E-01 0.255E-01 -.695E+00 -.902E-04 -.478E-03 -.422E-03 -.207E+01 -.381E+01 0.754E+01 0.202E+01 0.376E+01 -.825E+01 0.300E-01 0.255E-01 0.695E+00 0.903E-04 -.478E-03 0.422E-03 -.622E+02 -.226E+01 -.181E+01 0.613E+02 0.768E+00 0.308E+01 0.902E+00 0.153E+01 -.130E+01 0.249E-03 -.166E-04 0.399E-03 0.622E+02 -.226E+01 0.181E+01 -.613E+02 0.768E+00 -.308E+01 -.902E+00 0.153E+01 0.130E+01 -.249E-03 -.167E-04 -.399E-03 0.622E+02 0.226E+01 0.181E+01 -.613E+02 -.768E+00 -.308E+01 -.902E+00 -.153E+01 0.130E+01 -.249E-03 0.166E-04 -.399E-03 -.622E+02 0.226E+01 -.181E+01 0.613E+02 -.768E+00 0.308E+01 0.902E+00 -.153E+01 -.130E+01 0.249E-03 0.167E-04 0.399E-03 0.382E+02 0.489E+01 0.781E+01 -.404E+02 -.464E+01 -.711E+01 0.214E+01 -.260E+00 -.702E+00 -.316E-02 0.172E-02 -.208E-02 -.382E+02 0.489E+01 -.781E+01 0.404E+02 -.464E+01 0.711E+01 -.214E+01 -.260E+00 0.702E+00 0.316E-02 0.172E-02 0.208E-02 -.382E+02 -.489E+01 -.781E+01 0.404E+02 0.464E+01 0.711E+01 -.214E+01 0.260E+00 0.702E+00 0.316E-02 -.172E-02 0.208E-02 0.382E+02 -.489E+01 0.781E+01 -.404E+02 0.464E+01 -.711E+01 0.214E+01 0.260E+00 -.702E+00 -.316E-02 -.172E-02 -.208E-02 0.287E+02 -.300E-05 -.579E+02 -.292E+02 -.665E-11 0.582E+02 0.482E+00 0.000E+00 -.284E+00 -.259E-04 -.112E-07 0.332E-02 -.287E+02 0.300E-05 0.579E+02 0.292E+02 0.664E-12 -.582E+02 -.482E+00 0.000E+00 0.284E+00 0.259E-04 0.112E-07 -.332E-02 0.237E+02 -.264E-05 0.822E+02 -.240E+02 -.299E-11 -.828E+02 0.225E+00 0.000E+00 0.624E+00 -.291E-02 0.964E-08 0.137E-02 -.237E+02 0.264E-05 -.822E+02 0.240E+02 -.143E-11 0.828E+02 -.225E+00 0.000E+00 -.624E+00 0.291E-02 -.964E-08 -.137E-02 0.219E+02 -.828E+02 0.320E+02 -.221E+02 0.831E+02 -.324E+02 0.224E+00 -.180E+00 0.367E+00 0.158E-03 -.638E-04 -.179E-02 -.219E+02 -.828E+02 -.320E+02 0.221E+02 0.831E+02 0.324E+02 -.224E+00 -.180E+00 -.367E+00 -.158E-03 -.639E-04 0.179E-02 -.219E+02 0.828E+02 -.320E+02 0.221E+02 -.831E+02 0.324E+02 -.224E+00 0.180E+00 -.367E+00 -.158E-03 0.638E-04 0.179E-02 0.219E+02 0.828E+02 0.320E+02 -.221E+02 -.831E+02 -.324E+02 0.224E+00 0.180E+00 0.367E+00 0.158E-03 0.639E-04 -.179E-02 0.330E+02 -.207E+03 0.988E+02 -.430E+02 0.242E+03 -.119E+03 0.101E+02 -.349E+02 0.199E+02 0.162E-02 0.290E-02 0.779E-03 -.330E+02 -.207E+03 -.988E+02 0.430E+02 0.242E+03 0.119E+03 -.101E+02 -.349E+02 -.199E+02 -.162E-02 0.290E-02 -.778E-03 -.330E+02 0.207E+03 -.988E+02 0.430E+02 -.242E+03 0.119E+03 -.101E+02 0.349E+02 -.199E+02 -.162E-02 -.290E-02 -.779E-03 0.330E+02 0.207E+03 0.988E+02 -.430E+02 -.242E+03 -.119E+03 0.101E+02 0.349E+02 0.199E+02 0.162E-02 -.290E-02 0.778E-03 -.286E+01 0.221E+03 0.124E+03 -.635E+01 -.256E+03 -.146E+03 0.922E+01 0.348E+02 0.225E+02 0.955E-03 0.160E-02 0.475E-02 0.286E+01 0.221E+03 -.124E+03 0.635E+01 -.256E+03 0.146E+03 -.922E+01 0.348E+02 -.225E+02 -.955E-03 0.160E-02 -.475E-02 0.286E+01 -.221E+03 -.124E+03 0.635E+01 0.256E+03 0.146E+03 -.922E+01 -.348E+02 -.225E+02 -.955E-03 -.160E-02 -.475E-02 -.286E+01 -.221E+03 0.124E+03 -.635E+01 0.256E+03 -.146E+03 0.922E+01 -.348E+02 0.225E+02 0.955E-03 -.160E-02 0.475E-02 0.303E+02 -.274E+01 -.247E+03 -.448E+02 0.233E+01 0.289E+03 0.146E+02 0.390E+00 -.421E+02 0.264E-02 0.176E-02 -.468E-02 -.303E+02 -.274E+01 0.247E+03 0.448E+02 0.233E+01 -.289E+03 -.146E+02 0.390E+00 0.421E+02 -.264E-02 0.176E-02 0.468E-02 -.303E+02 0.274E+01 0.247E+03 0.448E+02 -.233E+01 -.289E+03 -.146E+02 -.390E+00 0.421E+02 -.264E-02 -.176E-02 0.468E-02 0.303E+02 0.274E+01 -.247E+03 -.448E+02 -.233E+01 0.289E+03 0.146E+02 -.390E+00 -.421E+02 0.264E-02 -.176E-02 -.468E-02 -.168E+02 -.203E+03 0.109E+03 0.868E+01 0.237E+03 -.127E+03 0.814E+01 -.339E+02 0.178E+02 0.731E-03 -.808E-03 0.148E-02 0.168E+02 -.203E+03 -.109E+03 -.868E+01 0.237E+03 0.127E+03 -.814E+01 -.339E+02 -.178E+02 -.731E-03 -.808E-03 -.148E-02 0.168E+02 0.203E+03 -.109E+03 -.868E+01 -.237E+03 0.127E+03 -.814E+01 0.339E+02 -.178E+02 -.731E-03 0.808E-03 -.148E-02 -.168E+02 0.203E+03 0.109E+03 0.868E+01 -.237E+03 -.127E+03 0.814E+01 0.339E+02 0.178E+02 0.731E-03 0.808E-03 0.148E-02 0.250E+02 0.199E+03 0.109E+03 -.359E+02 -.233E+03 -.127E+03 0.109E+02 0.341E+02 0.182E+02 0.142E-02 -.343E-03 0.206E-02 -.250E+02 0.199E+03 -.109E+03 0.359E+02 -.233E+03 0.127E+03 -.109E+02 0.341E+02 -.182E+02 -.142E-02 -.343E-03 -.206E-02 -.250E+02 -.199E+03 -.109E+03 0.359E+02 0.233E+03 0.127E+03 -.109E+02 -.341E+02 -.182E+02 -.142E-02 0.343E-03 -.206E-02 0.250E+02 -.199E+03 0.109E+03 -.359E+02 0.233E+03 -.127E+03 0.109E+02 -.341E+02 0.182E+02 0.142E-02 0.343E-03 0.206E-02 0.380E+02 0.107E+01 -.212E+03 -.495E+02 0.668E+00 0.250E+03 0.115E+02 -.174E+01 -.379E+02 0.306E-02 0.103E-02 0.175E-02 -.380E+02 0.107E+01 0.212E+03 0.495E+02 0.668E+00 -.250E+03 -.115E+02 -.174E+01 0.379E+02 -.306E-02 0.103E-02 -.175E-02 -.380E+02 -.107E+01 0.212E+03 0.495E+02 -.668E+00 -.250E+03 -.115E+02 0.174E+01 0.379E+02 -.306E-02 -.103E-02 -.175E-02 0.380E+02 -.107E+01 -.212E+03 -.495E+02 -.668E+00 0.250E+03 0.115E+02 0.174E+01 -.379E+02 0.306E-02 -.103E-02 0.175E-02 -.251E+03 -.479E+02 -.901E+01 0.292E+03 0.542E+02 0.123E+02 -.408E+02 -.630E+01 -.331E+01 -.244E-02 -.578E-03 0.220E-03 0.251E+03 -.479E+02 0.901E+01 -.292E+03 0.542E+02 -.123E+02 0.408E+02 -.630E+01 0.331E+01 0.244E-02 -.577E-03 -.220E-03 0.251E+03 0.479E+02 0.901E+01 -.292E+03 -.542E+02 -.123E+02 0.408E+02 0.630E+01 0.331E+01 0.244E-02 0.578E-03 -.220E-03 -.251E+03 0.479E+02 -.901E+01 0.292E+03 -.542E+02 0.123E+02 -.408E+02 0.630E+01 -.331E+01 -.244E-02 0.577E-03 0.220E-03 -.265E+03 0.183E+02 0.179E+01 0.312E+03 -.191E+02 -.112E+01 -.467E+02 0.754E+00 -.696E+00 0.740E-03 0.484E-03 0.142E-02 0.265E+03 0.183E+02 -.179E+01 -.312E+03 -.191E+02 0.112E+01 0.467E+02 0.754E+00 0.696E+00 -.740E-03 0.484E-03 -.142E-02 0.265E+03 -.183E+02 -.179E+01 -.312E+03 0.191E+02 0.112E+01 0.467E+02 -.754E+00 0.696E+00 -.740E-03 -.484E-03 -.142E-02 -.265E+03 -.183E+02 0.179E+01 0.312E+03 0.191E+02 -.112E+01 -.467E+02 -.754E+00 -.696E+00 0.740E-03 -.484E-03 0.142E-02 0.293E+01 0.140E-04 -.115E+03 -.159E+02 -.791E-12 0.808E+02 0.130E+02 0.000E+00 0.340E+02 -.671E-05 -.105E-06 0.410E-02 -.293E+01 -.140E-04 0.115E+03 0.159E+02 -.156E-10 -.808E+02 -.130E+02 0.000E+00 -.340E+02 0.671E-05 0.105E-06 -.410E-02 0.360E+01 0.444E-05 -.117E+03 -.936E+01 0.464E-11 0.848E+02 0.576E+01 -.271E-19 0.326E+02 0.665E-03 0.251E-07 -.351E-03 -.360E+01 -.444E-05 0.117E+03 0.936E+01 -.199E-11 -.848E+02 -.576E+01 0.271E-19 -.326E+02 -.665E-03 -.251E-07 0.351E-03 0.225E+02 0.564E+02 0.165E+01 -.263E+02 -.244E+02 -.127E+02 0.380E+01 -.320E+02 0.111E+02 0.960E-03 -.132E-02 0.590E-03 -.225E+02 0.564E+02 -.165E+01 0.263E+02 -.244E+02 0.127E+02 -.380E+01 -.320E+02 -.111E+02 -.960E-03 -.132E-02 -.590E-03 -.225E+02 -.564E+02 -.165E+01 0.263E+02 0.244E+02 0.127E+02 -.380E+01 0.320E+02 -.111E+02 -.960E-03 0.132E-02 -.590E-03 0.225E+02 -.564E+02 0.165E+01 -.263E+02 0.244E+02 -.127E+02 0.380E+01 0.320E+02 0.111E+02 0.960E-03 0.132E-02 0.590E-03 0.167E+02 -.103E+03 0.160E+03 -.508E+02 0.955E+02 -.179E+03 0.342E+02 0.757E+01 0.195E+02 0.468E-03 0.961E-04 -.580E-04 -.167E+02 -.103E+03 -.160E+03 0.508E+02 0.955E+02 0.179E+03 -.342E+02 0.757E+01 -.195E+02 -.468E-03 0.961E-04 0.580E-04 -.167E+02 0.103E+03 -.160E+03 0.508E+02 -.955E+02 0.179E+03 -.342E+02 -.757E+01 -.195E+02 -.468E-03 -.961E-04 0.580E-04 0.167E+02 0.103E+03 0.160E+03 -.508E+02 -.955E+02 -.179E+03 0.342E+02 -.757E+01 0.195E+02 0.468E-03 -.961E-04 -.580E-04 0.238E+02 0.144E+03 0.339E+02 -.593E+02 -.137E+03 -.224E+02 0.355E+02 -.743E+01 -.115E+02 0.455E-02 0.348E-02 -.665E-02 -.238E+02 0.144E+03 -.339E+02 0.593E+02 -.137E+03 0.224E+02 -.355E+02 -.743E+01 0.115E+02 -.456E-02 0.348E-02 0.665E-02 -.238E+02 -.144E+03 -.339E+02 0.593E+02 0.137E+03 0.224E+02 -.355E+02 0.743E+01 0.115E+02 -.455E-02 -.348E-02 0.665E-02 0.238E+02 -.144E+03 0.339E+02 -.593E+02 0.137E+03 -.224E+02 0.355E+02 0.743E+01 -.115E+02 0.456E-02 -.348E-02 -.665E-02 -.179E+02 0.365E+02 -.284E+02 0.387E+02 -.142E+02 0.406E+02 -.208E+02 -.223E+02 -.122E+02 0.509E-03 -.541E-03 0.748E-03 0.179E+02 0.365E+02 0.284E+02 -.387E+02 -.142E+02 -.406E+02 0.208E+02 -.223E+02 0.122E+02 -.509E-03 -.541E-03 -.748E-03 0.179E+02 -.365E+02 0.284E+02 -.387E+02 0.142E+02 -.406E+02 0.208E+02 0.223E+02 0.122E+02 -.509E-03 0.541E-03 -.748E-03 -.179E+02 -.365E+02 -.284E+02 0.387E+02 0.142E+02 0.406E+02 -.208E+02 0.223E+02 -.122E+02 0.509E-03 0.541E-03 0.748E-03 0.289E+02 0.167E-04 -.534E+02 -.573E+02 0.853E-11 0.308E+02 0.284E+02 0.000E+00 0.226E+02 0.287E-02 0.114E-06 -.153E-02 -.289E+02 -.167E-04 0.534E+02 0.573E+02 -.367E-11 -.308E+02 -.284E+02 0.000E+00 -.226E+02 -.287E-02 -.114E-06 0.153E-02 -.701E+02 0.732E-05 -.394E+02 0.780E+02 0.144E-12 0.413E+02 -.784E+01 0.000E+00 -.177E+01 0.495E-03 -.322E-07 0.508E-03 0.701E+02 -.732E-05 0.394E+02 -.780E+02 -.213E-11 -.413E+02 0.784E+01 0.000E+00 0.177E+01 -.495E-03 0.322E-07 -.508E-03 0.361E+02 0.187E-05 -.884E+02 -.405E+02 0.400E-12 0.957E+02 0.439E+01 0.000E+00 -.724E+01 0.211E-03 -.424E-07 0.548E-03 -.361E+02 -.187E-05 0.884E+02 0.405E+02 -.154E-11 -.957E+02 -.439E+01 0.000E+00 0.724E+01 -.211E-03 0.424E-07 -.548E-03 -.540E+02 0.655E-05 -.382E+02 0.609E+02 0.983E-12 0.407E+02 -.690E+01 -.847E-21 -.251E+01 -.698E-04 0.961E-08 -.730E-04 0.540E+02 -.655E-05 0.382E+02 -.609E+02 -.218E-12 -.407E+02 0.690E+01 0.847E-21 0.251E+01 0.698E-04 -.961E-08 0.730E-04 0.457E+02 0.745E-07 -.922E+02 -.506E+02 0.663E-12 0.991E+02 0.494E+01 0.212E-21 -.682E+01 0.793E-04 0.267E-08 0.284E-04 -.457E+02 -.745E-07 0.922E+02 0.506E+02 -.322E-12 -.991E+02 -.494E+01 -.212E-21 0.682E+01 -.793E-04 -.267E-08 -.284E-04 -.365E+02 0.275E+02 -.484E+02 0.409E+02 -.294E+02 0.536E+02 -.443E+01 0.190E+01 -.512E+01 -.197E-04 -.181E-04 -.144E-04 0.365E+02 0.275E+02 0.484E+02 -.409E+02 -.294E+02 -.536E+02 0.443E+01 0.190E+01 0.512E+01 0.197E-04 -.181E-04 0.144E-04 0.365E+02 -.275E+02 0.484E+02 -.409E+02 0.294E+02 -.536E+02 0.443E+01 -.190E+01 0.512E+01 0.197E-04 0.181E-04 0.144E-04 -.365E+02 -.275E+02 -.484E+02 0.409E+02 0.294E+02 0.536E+02 -.443E+01 -.190E+01 -.512E+01 -.197E-04 0.181E-04 -.144E-04 0.423E+02 0.662E+02 0.175E+02 -.468E+02 -.724E+02 -.190E+02 0.445E+01 0.614E+01 0.157E+01 0.368E-04 -.186E-03 -.134E-03 -.423E+02 0.662E+02 -.175E+02 0.468E+02 -.724E+02 0.190E+02 -.445E+01 0.614E+01 -.157E+01 -.368E-04 -.186E-03 0.134E-03 -.423E+02 -.662E+02 -.175E+02 0.468E+02 0.724E+02 0.190E+02 -.445E+01 -.614E+01 -.157E+01 -.368E-04 0.186E-03 0.134E-03 0.423E+02 -.662E+02 0.175E+02 -.468E+02 0.724E+02 -.190E+02 0.445E+01 -.614E+01 0.157E+01 0.368E-04 0.186E-03 -.134E-03 -.628E+02 -.194E+02 0.449E+02 0.698E+02 0.193E+02 -.482E+02 -.701E+01 0.169E+00 0.331E+01 0.227E-03 0.251E-03 -.124E-03 0.628E+02 -.194E+02 -.449E+02 -.698E+02 0.193E+02 0.482E+02 0.701E+01 0.169E+00 -.331E+01 -.227E-03 0.251E-03 0.124E-03 0.628E+02 0.194E+02 -.449E+02 -.698E+02 -.193E+02 0.482E+02 0.701E+01 -.169E+00 -.331E+01 -.227E-03 -.251E-03 0.124E-03 -.628E+02 0.194E+02 0.449E+02 0.698E+02 -.193E+02 -.482E+02 -.701E+01 -.169E+00 0.331E+01 0.227E-03 -.251E-03 -.124E-03 -.165E+02 -.454E+02 -.233E+02 0.175E+02 0.490E+02 0.302E+02 -.986E+00 -.359E+01 -.691E+01 0.440E-04 0.221E-03 0.198E-03 0.165E+02 -.454E+02 0.233E+02 -.175E+02 0.490E+02 -.302E+02 0.986E+00 -.359E+01 0.691E+01 -.441E-04 0.221E-03 -.198E-03 0.165E+02 0.454E+02 0.233E+02 -.175E+02 -.490E+02 -.302E+02 0.986E+00 0.359E+01 0.691E+01 -.440E-04 -.221E-03 -.198E-03 -.165E+02 0.454E+02 -.233E+02 0.175E+02 -.490E+02 0.302E+02 -.986E+00 0.359E+01 -.691E+01 0.441E-04 -.221E-03 0.198E-03 -.358E+02 0.157E+02 0.597E+02 0.393E+02 -.133E+02 -.667E+02 -.341E+01 -.247E+01 0.697E+01 0.323E-03 0.565E-04 -.418E-03 0.358E+02 0.157E+02 -.597E+02 -.393E+02 -.133E+02 0.667E+02 0.341E+01 -.247E+01 -.697E+01 -.323E-03 0.565E-04 0.418E-03 0.358E+02 -.157E+02 -.597E+02 -.393E+02 0.133E+02 0.667E+02 0.341E+01 0.247E+01 -.697E+01 -.323E-03 -.565E-04 0.418E-03 -.358E+02 -.157E+02 0.597E+02 0.393E+02 0.133E+02 -.667E+02 -.341E+01 0.247E+01 0.697E+01 0.323E-03 -.565E-04 -.418E-03 -.454E+02 0.651E+02 -.156E+02 0.502E+02 -.707E+02 0.190E+02 -.482E+01 0.559E+01 -.346E+01 0.768E-03 -.492E-03 -.299E-03 0.454E+02 0.651E+02 0.156E+02 -.502E+02 -.707E+02 -.190E+02 0.482E+01 0.559E+01 0.346E+01 -.768E-03 -.492E-03 0.299E-03 0.454E+02 -.651E+02 0.156E+02 -.502E+02 0.707E+02 -.190E+02 0.482E+01 -.559E+01 0.346E+01 -.768E-03 0.492E-03 0.299E-03 -.454E+02 -.651E+02 -.156E+02 0.502E+02 0.707E+02 0.190E+02 -.482E+01 -.559E+01 -.346E+01 0.768E-03 0.492E-03 -.299E-03 -.106E+01 0.806E+02 -.524E+01 0.162E+01 -.883E+02 0.492E+01 -.584E+00 0.766E+01 0.305E+00 0.133E-03 -.216E-03 0.138E-03 0.106E+01 0.806E+02 0.524E+01 -.162E+01 -.883E+02 -.492E+01 0.584E+00 0.766E+01 -.305E+00 -.133E-03 -.216E-03 -.138E-03 0.106E+01 -.806E+02 0.524E+01 -.162E+01 0.883E+02 -.492E+01 0.584E+00 -.766E+01 -.305E+00 -.133E-03 0.216E-03 -.138E-03 -.106E+01 -.806E+02 -.524E+01 0.162E+01 0.883E+02 0.492E+01 -.584E+00 -.766E+01 0.305E+00 0.133E-03 0.216E-03 0.138E-03 0.432E+02 -.102E+02 0.221E+02 -.498E+02 0.118E+02 -.261E+02 0.649E+01 -.168E+01 0.397E+01 0.270E-03 -.809E-04 0.114E-03 -.432E+02 -.102E+02 -.221E+02 0.498E+02 0.118E+02 0.261E+02 -.649E+01 -.168E+01 -.397E+01 -.270E-03 -.808E-04 -.114E-03 -.432E+02 0.102E+02 -.221E+02 0.498E+02 -.118E+02 0.261E+02 -.649E+01 0.168E+01 -.397E+01 -.270E-03 0.809E-04 -.114E-03 0.432E+02 0.102E+02 0.221E+02 -.498E+02 -.118E+02 -.261E+02 0.649E+01 0.168E+01 0.397E+01 0.270E-03 0.808E-04 0.114E-03 -.589E+02 0.283E-05 0.179E+02 0.658E+02 0.940E-12 -.205E+02 -.689E+01 -.847E-21 0.265E+01 0.149E-03 0.217E-07 -.108E-03 0.589E+02 -.283E-05 -.179E+02 -.658E+02 -.115E-11 0.205E+02 0.689E+01 0.847E-21 -.265E+01 -.149E-03 -.217E-07 0.108E-03 0.121E+02 0.166E-05 -.803E+02 -.125E+02 0.151E-11 0.885E+02 0.326E+00 0.000E+00 -.813E+01 0.978E-04 -.201E-10 0.225E-03 -.121E+02 -.166E-05 0.803E+02 0.125E+02 -.101E-12 -.885E+02 -.326E+00 0.000E+00 0.813E+01 -.978E-04 0.202E-10 -.225E-03 ----------------------------------------------------------------------------------------------- -.111E-09 -.110E-09 0.609E-10 0.105E-12 -.343E-12 0.924E-12 0.971E-14 -.355E-14 -.711E-14 -.624E-11 -.467E-12 -.216E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34852 0.00000 3.86155 0.015964 -0.000000 -0.001145 5.49982 0.00000 5.50220 -0.015964 -0.000000 0.001145 2.98446 0.00000 8.93369 -0.014423 -0.000000 0.011575 15.86388 0.00000 0.43006 0.014423 -0.000000 -0.011575 22.83240 4.93033 7.85112 -0.006885 0.003212 -0.003600 15.72000 4.93033 1.41867 0.006885 0.003212 0.003600 5.86797 3.08229 1.46565 0.006885 -0.003212 0.003600 12.98037 3.08229 7.89810 -0.006885 -0.003212 -0.003600 9.42417 0.00000 4.68187 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.49815 4.00631 4.70536 0.000000 -0.000000 0.000000 14.35019 4.00631 4.65839 0.000000 -0.000000 0.000000 19.51917 3.99776 2.19494 -0.023871 0.006053 0.008849 19.03324 3.99776 7.07485 0.023871 0.006053 -0.008849 9.18120 4.01485 7.12183 0.023871 -0.006053 -0.008849 9.66714 4.01485 2.24192 -0.023871 -0.006053 0.008849 21.15422 5.29925 4.80212 -0.007805 0.020728 -0.014502 17.39819 5.29925 4.46767 0.007805 0.020728 0.014502 7.54616 2.71337 4.51465 0.007805 -0.020728 0.014502 11.30218 2.71337 4.84910 -0.007805 -0.020728 -0.014502 16.91209 2.72852 9.23564 -0.007872 -0.018861 -0.005159 21.64032 2.72852 0.03416 0.007872 -0.018861 0.005159 11.78829 5.28410 0.08113 0.007872 0.018861 0.005159 7.06005 5.28410 9.28262 -0.007872 0.018861 -0.005159 3.76536 0.00000 2.71021 -0.002353 -0.000000 -0.006338 15.08298 0.00000 6.65353 0.002353 -0.000000 0.006338 2.19639 0.00000 5.94502 -0.043863 -0.000000 -0.015573 16.65195 0.00000 3.41873 0.043863 -0.000000 0.015573 23.19393 6.24304 1.13717 0.007096 -0.008412 -0.001657 15.35848 6.24304 8.13262 -0.007096 -0.008412 0.001657 5.50644 1.76958 8.17960 -0.007096 0.008412 0.001657 13.34189 1.76958 1.18415 0.007096 0.008412 -0.001657 20.30742 3.83875 8.62368 -0.000666 -0.005475 0.028228 18.24499 3.83875 0.64612 0.000666 -0.005475 -0.028228 8.39295 4.17387 0.69310 0.000666 0.005475 -0.028228 10.45539 4.17387 8.67065 -0.000666 0.005475 0.028228 20.72201 4.16726 3.94113 -0.007153 -0.001530 0.024434 17.83040 4.16726 5.32867 0.007153 -0.001530 -0.024434 7.97836 3.84536 5.37564 0.007153 0.001530 -0.024434 10.86998 3.84536 3.98811 -0.007153 0.001530 0.024434 20.58338 5.15318 6.15184 0.001361 -0.006715 0.001163 17.96903 5.15318 3.11796 -0.001361 -0.006715 -0.001163 8.11699 2.85944 3.16493 -0.001361 0.006715 -0.001163 10.73135 2.85944 6.19881 0.001361 0.006715 0.001163 20.71538 6.59427 4.17966 -0.005903 0.017407 -0.021918 17.83702 6.59427 5.09014 0.005903 0.017407 0.021918 7.98499 1.41835 5.13711 0.005903 -0.017407 0.021918 10.86335 1.41835 4.22664 -0.005903 -0.017407 -0.021918 20.27952 1.42861 8.95604 -0.017323 0.027423 0.024824 18.27289 1.42861 0.31375 0.017323 0.027423 -0.024824 8.42085 6.58401 0.36073 0.017323 -0.027423 -0.024824 10.42748 6.58401 9.00302 -0.017323 -0.027423 0.024824 21.12037 2.95632 1.42283 0.008492 -0.006599 -0.014224 17.43204 2.95632 7.84696 -0.008492 -0.006599 0.014224 7.58000 5.05630 7.89394 -0.008492 0.006599 0.014224 11.26833 5.05630 1.46981 0.008492 0.006599 -0.014224 22.64028 5.36050 4.88677 0.014178 -0.016287 0.002877 15.91213 5.36050 4.38303 -0.014178 -0.016287 -0.002877 6.06009 2.65212 4.43000 -0.014178 0.016287 -0.002877 12.78825 2.65212 4.93375 0.014178 0.016287 0.002877 3.40913 2.69962 0.14352 -0.006133 0.005460 0.003263 15.43920 2.69962 9.22023 0.006133 0.005460 -0.003263 25.29124 5.31300 9.17326 0.006133 -0.005460 -0.003263 13.26117 5.31300 0.09654 -0.006133 -0.005460 0.003263 0.61580 0.00000 1.99930 -0.006875 -0.000000 -0.010777 18.23254 0.00000 7.36445 0.006875 -0.000000 0.010777 9.97394 0.00000 6.64157 -0.002234 -0.000000 -0.007528 8.87440 0.00000 2.72218 0.002234 -0.000000 0.007528 3.63608 2.74544 6.10553 -0.004047 0.005433 -0.003418 15.21225 2.74544 3.25822 0.004047 0.005433 0.003418 25.06429 5.26718 3.21125 0.004047 -0.005433 0.003418 13.48812 5.26718 6.05855 -0.004047 -0.005433 -0.003418 20.22747 5.83341 1.55877 -0.013456 -0.012032 -0.001715 18.32493 5.83341 7.71102 0.013456 -0.012032 0.001715 8.47290 2.17921 7.75800 0.013456 0.012032 0.001715 10.37544 2.17921 1.60575 -0.013456 0.012032 -0.001715 19.79407 2.36463 6.03945 0.036222 -0.002116 -0.020530 18.75834 2.36463 3.23034 -0.036222 -0.002116 0.020530 8.90631 5.64799 3.27732 -0.036222 0.002116 0.020530 9.94203 5.64799 6.08643 0.036222 0.002116 -0.020530 3.58468 3.01156 3.18365 0.003699 -0.021061 0.009031 15.26366 3.01156 6.18010 -0.003699 -0.021061 -0.009031 25.11569 5.00106 6.13312 -0.003699 0.021061 -0.009031 13.43672 5.00106 3.13667 0.003699 0.021061 0.009031 12.31782 0.00000 7.78975 -0.003241 -0.000000 0.015080 6.53052 0.00000 1.57400 0.003241 -0.000000 -0.015080 1.56981 0.00000 2.23422 0.000062 -0.000000 0.013851 17.27853 0.00000 7.12953 -0.000062 -0.000000 -0.013851 0.12508 0.00000 2.83713 -0.030935 -0.000000 -0.023367 18.72325 0.00000 6.52662 0.030935 -0.000000 0.023367 10.90789 0.00000 6.99788 -0.011287 -0.000000 -0.012420 7.94045 0.00000 2.36587 0.011287 -0.000000 0.012420 9.40851 0.00000 7.43242 0.004624 -0.000000 -0.008031 9.43983 0.00000 1.93133 -0.004624 -0.000000 0.008031 4.26446 2.45165 6.83494 -0.001221 -0.013346 0.020443 14.58388 2.45165 2.52881 0.001221 -0.013346 -0.020443 24.43591 5.56096 2.48183 0.001221 0.013346 -0.020443 14.11650 5.56096 6.78797 -0.001221 0.013346 0.020443 3.08004 1.94990 5.91390 -0.006330 -0.006475 -0.008056 15.76829 1.94990 3.44985 0.006330 -0.006475 0.008056 25.62033 6.06272 3.40287 0.006330 0.006475 0.008056 12.93208 6.06272 5.86692 -0.006330 0.006475 -0.008056 21.13336 5.81552 1.15871 -0.003472 -0.016209 -0.020247 17.41904 5.81552 8.11109 0.003472 -0.016209 0.020247 7.56701 2.19710 8.15807 0.003472 0.016209 0.020247 11.28133 2.19710 1.20568 -0.003472 0.016209 -0.020247 20.37395 6.28215 2.42712 0.003560 -0.011668 -0.014128 18.17846 6.28215 6.84267 -0.003560 -0.011668 0.014128 8.32643 1.73047 6.88965 -0.003560 0.011668 0.014128 10.52191 1.73047 2.47410 0.003560 0.011668 -0.014128 20.22603 2.65254 5.20525 0.005516 0.002689 -0.009297 18.32638 2.65254 4.06454 -0.005516 0.002689 0.009297 8.47435 5.36007 4.11152 -0.005516 -0.002689 0.009297 10.37399 5.36007 5.25223 0.005516 -0.002689 -0.009297 20.39089 1.69830 6.44137 -0.006666 -0.028493 0.008421 18.16151 1.69830 2.82843 0.006666 -0.028493 -0.008421 8.30948 6.31432 2.87540 0.006666 0.028493 -0.008421 10.53886 6.31432 6.48834 -0.006666 0.028493 0.008421 3.65216 2.02495 3.13854 -0.002477 -0.008819 -0.000737 15.19617 2.02495 6.22521 0.002477 -0.008819 0.000737 25.04821 5.98767 6.17823 0.002477 0.008819 0.000737 13.50420 5.98767 3.09156 -0.002477 0.008819 -0.000737 22.46091 3.21276 2.58286 -0.005092 0.000834 0.007465 16.09150 3.21276 6.68694 0.005092 0.000834 -0.007465 6.23947 4.79986 6.73392 0.005092 -0.000834 -0.007465 12.60887 4.79986 2.62983 -0.005092 -0.000834 0.007465 13.25780 0.00000 7.46287 -0.005514 -0.000000 0.034186 5.59053 0.00000 1.90088 0.005514 -0.000000 -0.034186 12.30976 0.00000 8.77061 -0.015461 -0.000000 0.028864 6.53858 0.00000 0.59314 0.015461 -0.000000 -0.028864 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2898268613 eV energy without entropy= -689.2898268613 energy(sigma->0) = -689.28982686 d Force = 0.1430468E-02[ 0.107E-02, 0.179E-02] d Energy = 0.1493727E-02-0.633E-04 d Force =-0.3445019E+01[-0.345E+01,-0.344E+01] d Ewald =-0.4340815E+01 0.896E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001494 1 .order -0.001495 -0.001865 -0.001125 (g-gl).g = 0.456E-02 g.g = 0.470E-02 gl.gl = 0.134E-01 g(Force) = 0.461E-02 g(Stress)= 0.956E-04 ortho = 0.151E-04 gamma = 0.34145 trial = 0.39625 opt step = 0.99842 (harmonic = 0.99842) maximal distance =0.01139723 next E = -689.290683 (d E = -0.00235) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2610029E-02 (-0.1134382E+00) number of electron 559.9999996 magnetization augmentation part 35.1331567 magnetization free energy = -0.676695032815E+03 energy without entropy= -0.676695032815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1968200E-02 (-0.2629504E-02) number of electron 559.9999996 magnetization augmentation part 35.1255215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9531 0.9531 free energy = -0.676697001015E+03 energy without entropy= -0.676697001015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1645529E-03 (-0.5356442E-04) number of electron 559.9999996 magnetization augmentation part 35.1243702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 1.0705 1.8652 free energy = -0.676696836463E+03 energy without entropy= -0.676696836463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.4325088E-04 (-0.3625319E-04) number of electron 559.9999996 magnetization augmentation part 35.1259860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 2.2078 0.9713 0.9713 free energy = -0.676696793212E+03 energy without entropy= -0.676696793212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1149972E-05 (-0.6001014E-05) number of electron 559.9999996 magnetization augmentation part 35.1259860 magnetization free energy = -0.676696792062E+03 energy without entropy= -0.676696792062E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3582 2 -35.3582 3 -34.8590 4 -34.8590 5 -34.8166 6 -34.8166 7 -34.8166 8 -34.8166 9 -38.9907 10 -38.7978 11 -38.9001 12 -38.9001 13 -38.8554 14 -38.8554 15 -38.8554 16 -38.8554 17 -95.1030 18 -95.1030 19 -95.1030 20 -95.1030 21 -94.6282 22 -94.6282 23 -94.6282 24 -94.6282 25 -93.7985 26 -93.7985 27 -93.4300 28 -93.4300 29 -93.1332 30 -93.1332 31 -93.1332 32 -93.1332 33 -74.2275 34 -74.2275 35 -74.2275 36 -74.2275 37 -74.6609 38 -74.6609 39 -74.6609 40 -74.6609 41 -74.5557 42 -74.5557 43 -74.5557 44 -74.5557 45 -74.7908 46 -74.7908 47 -74.7908 48 -74.7908 49 -74.2529 50 -74.2529 51 -74.2529 52 -74.2529 53 -74.3232 54 -74.3232 55 -74.3232 56 -74.3232 57 -74.6841 58 -74.6841 59 -74.6841 60 -74.6841 61 -73.9849 62 -73.9849 63 -73.9849 64 -73.9849 65 -74.9679 66 -74.9679 67 -74.7730 68 -74.7730 69 -75.0574 70 -75.0574 71 -75.0574 72 -75.0574 73 -74.6600 74 -74.6600 75 -74.6600 76 -74.6600 77 -75.1779 78 -75.1779 79 -75.1779 80 -75.1779 81 -74.9469 82 -74.9468 83 -74.9469 84 -74.9468 85 -75.0438 86 -75.0438 87 -38.5086 88 -38.5086 89 -38.9332 90 -38.9332 91 -37.9268 92 -37.9268 93 -38.8275 94 -38.8275 95 -38.1690 96 -38.1689 97 -38.1690 98 -38.1689 99 -38.5949 100 -38.5950 101 -38.5949 102 -38.5950 103 -38.0225 104 -38.0226 105 -38.0225 106 -38.0226 107 -38.3084 108 -38.3084 109 -38.3084 110 -38.3084 111 -38.7498 112 -38.7497 113 -38.7498 114 -38.7497 115 -38.7438 116 -38.7438 117 -38.7438 118 -38.7438 119 -38.4451 120 -38.4451 121 -38.4451 122 -38.4451 123 -38.1972 124 -38.1972 125 -38.1972 126 -38.1972 127 -38.4870 128 -38.4870 129 -38.7346 130 -38.7346 E-fermi : -0.0678 XC(G=0): -8.6439 alpha+bet : -7.8918 Fermi energy: -0.0678119185 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0809 2.00000 2 -28.0808 2.00000 3 -27.6055 2.00000 4 -27.6053 2.00000 5 -27.5564 2.00000 6 -27.5563 2.00000 7 -27.5496 2.00000 8 -27.5495 2.00000 9 -23.5687 2.00000 10 -23.5589 2.00000 11 -23.4956 2.00000 12 -23.4922 2.00000 13 -23.0531 2.00000 14 -23.0479 2.00000 15 -22.9973 2.00000 16 -22.9926 2.00000 17 -19.9785 2.00000 18 -19.9615 2.00000 19 -19.8551 2.00000 20 -19.8454 2.00000 21 -19.8179 2.00000 22 -19.8027 2.00000 23 -19.8024 2.00000 24 -19.7926 2.00000 25 -19.6794 2.00000 26 -19.6766 2.00000 27 -19.6551 2.00000 28 -19.6465 2.00000 29 -19.6378 2.00000 30 -19.6214 2.00000 31 -19.5810 2.00000 32 -19.5790 2.00000 33 -19.5669 2.00000 34 -19.5614 2.00000 35 -19.5379 2.00000 36 -19.4958 2.00000 37 -19.3716 2.00000 38 -19.3545 2.00000 39 -19.3162 2.00000 40 -19.3127 2.00000 41 -19.2988 2.00000 42 -19.2958 2.00000 43 -19.2550 2.00000 44 -19.2477 2.00000 45 -19.2387 2.00000 46 -19.2182 2.00000 47 -19.1908 2.00000 48 -19.1860 2.00000 49 -19.1356 2.00000 50 -19.1237 2.00000 51 -18.9054 2.00000 52 -18.8646 2.00000 53 -18.8499 2.00000 54 -18.8374 2.00000 55 -18.8229 2.00000 56 -18.8063 2.00000 57 -18.7897 2.00000 58 -18.7884 2.00000 59 -18.7609 2.00000 60 -18.7460 2.00000 61 -18.7096 2.00000 62 -18.6890 2.00000 63 -13.4747 2.00000 64 -13.4734 2.00000 65 -13.0378 2.00000 66 -13.0366 2.00000 67 -12.9087 2.00000 68 -12.9059 2.00000 69 -12.7675 2.00000 70 -12.7649 2.00000 71 -11.5982 2.00000 72 -11.5980 2.00000 73 -11.5837 2.00000 74 -11.5814 2.00000 75 -11.5482 2.00000 76 -11.5481 2.00000 77 -11.1635 2.00000 78 -11.1534 2.00000 79 -11.1516 2.00000 80 -11.1411 2.00000 81 -11.1281 2.00000 82 -11.1219 2.00000 83 -11.1162 2.00000 84 -11.1076 2.00000 85 -11.0996 2.00000 86 -11.0932 2.00000 87 -11.0767 2.00000 88 -11.0727 2.00000 89 -11.0505 2.00000 90 -11.0480 2.00000 91 -11.0476 2.00000 92 -11.0448 2.00000 93 -11.0358 2.00000 94 -11.0342 2.00000 95 -9.5783 2.00000 96 -9.3939 2.00000 97 -9.3443 2.00000 98 -9.1697 2.00000 99 -8.9964 2.00000 100 -8.7610 2.00000 101 -8.7547 2.00000 102 -8.6317 2.00000 103 -8.0918 2.00000 104 -8.0042 2.00000 105 -7.7832 2.00000 106 -7.7683 2.00000 107 -7.7514 2.00000 108 -7.7377 2.00000 109 -7.6778 2.00000 110 -7.6639 2.00000 111 -7.5594 2.00000 112 -7.5515 2.00000 113 -7.5250 2.00000 114 -7.4890 2.00000 115 -7.4882 2.00000 116 -7.4518 2.00000 117 -7.4425 2.00000 118 -7.4207 2.00000 119 -7.3973 2.00000 120 -7.2910 2.00000 121 -7.2764 2.00000 122 -7.2368 2.00000 123 -7.1531 2.00000 124 -7.1191 2.00000 125 -7.0607 2.00000 126 -7.0087 2.00000 127 -6.9809 2.00000 128 -6.8371 2.00000 129 -6.8353 2.00000 130 -6.7322 2.00000 131 -6.6854 2.00000 132 -6.6803 2.00000 133 -6.6673 2.00000 134 -6.6152 2.00000 135 -6.5692 2.00000 136 -6.5564 2.00000 137 -6.4153 2.00000 138 -6.3604 2.00000 139 -6.2742 2.00000 140 -6.2632 2.00000 141 -6.2384 2.00000 142 -6.1263 2.00000 143 -6.1157 2.00000 144 -6.1079 2.00000 145 -5.9078 2.00000 146 -5.8982 2.00000 147 -5.7275 2.00000 148 -5.6850 2.00000 149 -5.4343 2.00000 150 -5.3950 2.00000 151 -5.2259 2.00000 152 -5.1968 2.00000 153 -5.0243 2.00000 154 -4.9433 2.00000 155 -4.9349 2.00000 156 -4.7993 2.00000 157 -4.7853 2.00000 158 -4.7544 2.00000 159 -4.6556 2.00000 160 -4.6391 2.00000 161 -4.6072 2.00000 162 -4.5552 2.00000 163 -4.5167 2.00000 164 -4.4861 2.00000 165 -4.3599 2.00000 166 -4.3483 2.00000 167 -4.1679 2.00000 168 -4.1486 2.00000 169 -3.9023 2.00000 170 -3.7954 2.00000 171 -3.7950 2.00000 172 -3.7764 2.00000 173 -3.7061 2.00000 174 -3.6734 2.00000 175 -3.6070 2.00000 176 -3.5548 2.00000 177 -3.4955 2.00000 178 -3.4671 2.00000 179 -3.4576 2.00000 180 -3.3934 2.00000 181 -3.3321 2.00000 182 -3.2808 2.00000 183 -3.2616 2.00000 184 -3.2475 2.00000 185 -3.2315 2.00000 186 -3.2262 2.00000 187 -3.1789 2.00000 188 -3.1734 2.00000 189 -3.1046 2.00000 190 -3.1020 2.00000 191 -3.0962 2.00000 192 -3.0146 2.00000 193 -2.9629 2.00000 194 -2.9581 2.00000 195 -2.8969 2.00000 196 -2.8595 2.00000 197 -2.8404 2.00000 198 -2.8244 2.00000 199 -2.7842 2.00000 200 -2.7466 2.00000 201 -2.7427 2.00000 202 -2.7224 2.00000 203 -2.5668 2.00000 204 -2.5287 2.00000 205 -2.5278 2.00000 206 -2.4909 2.00000 207 -2.4896 2.00000 208 -2.4767 2.00000 209 -2.3868 2.00000 210 -2.3541 2.00000 211 -2.3366 2.00000 212 -2.3220 2.00000 213 -2.2870 2.00000 214 -2.2792 2.00000 215 -2.2483 2.00000 216 -2.2276 2.00000 217 -2.1607 2.00000 218 -2.1315 2.00000 219 -2.0197 2.00000 220 -1.9709 2.00000 221 -1.9459 2.00000 222 -1.9390 2.00000 223 -1.8564 2.00000 224 -1.8203 2.00000 225 -1.8001 2.00000 226 -1.7992 2.00000 227 -1.7632 2.00000 228 -1.6902 2.00000 229 -1.6373 2.00000 230 -1.6364 2.00000 231 -1.5921 2.00000 232 -1.5692 2.00000 233 -1.5508 2.00000 234 -1.5437 2.00000 235 -1.4235 2.00000 236 -1.4065 2.00000 237 -1.3869 2.00000 238 -1.3375 2.00000 239 -1.3236 2.00000 240 -1.3225 2.00000 241 -1.2922 2.00000 242 -1.2896 2.00000 243 -1.2809 2.00000 244 -1.2694 2.00000 245 -1.2479 2.00000 246 -1.2093 2.00000 247 -1.1894 2.00000 248 -1.1798 2.00000 249 -1.1440 2.00000 250 -1.1413 2.00000 251 -1.1040 2.00000 252 -1.0662 2.00000 253 -1.0557 2.00000 254 -1.0411 2.00000 255 -1.0317 2.00000 256 -0.9816 2.00000 257 -0.9741 2.00000 258 -0.9351 2.00000 259 -0.9086 2.00000 260 -0.9057 2.00000 261 -0.8965 2.00000 262 -0.8878 2.00000 263 -0.8743 2.00000 264 -0.8549 2.00000 265 -0.8468 2.00000 266 -0.8444 2.00000 267 -0.7876 2.00000 268 -0.7498 2.00000 269 -0.7051 2.00000 270 -0.6807 2.00000 271 -0.6613 2.00000 272 -0.6511 2.00000 273 -0.6324 2.00000 274 -0.6207 2.00000 275 -0.5823 2.00000 276 -0.5622 2.00000 277 -0.4924 2.00000 278 -0.4814 2.00000 279 -0.3755 2.00000 280 -0.3441 2.00000 281 4.6522 0.00000 282 5.7850 0.00000 283 5.9426 0.00000 284 6.3557 0.00000 285 6.3849 0.00000 286 6.5552 0.00000 287 6.5561 0.00000 288 6.6838 0.00000 289 6.8466 0.00000 290 6.8986 0.00000 291 7.1299 0.00000 292 7.1460 0.00000 293 7.1714 0.00000 294 7.2271 0.00000 295 7.2888 0.00000 296 7.3395 0.00000 297 7.3487 0.00000 298 7.3776 0.00000 299 7.6646 0.00000 300 7.7032 0.00000 301 7.7302 0.00000 302 7.7312 0.00000 303 7.7326 0.00000 304 7.7651 0.00000 305 7.7861 0.00000 306 7.8451 0.00000 307 7.8840 0.00000 308 7.8909 0.00000 309 7.9157 0.00000 310 7.9327 0.00000 311 7.9703 0.00000 312 7.9802 0.00000 313 8.0040 0.00000 314 8.0399 0.00000 315 8.0937 0.00000 316 8.1142 0.00000 317 8.1230 0.00000 318 8.1576 0.00000 319 8.1847 0.00000 320 8.2024 0.00000 321 8.2533 0.00000 322 8.2743 0.00000 323 8.3100 0.00000 324 8.4126 0.00000 325 8.4263 0.00000 326 8.4285 0.00000 327 8.4330 0.00000 328 8.4443 0.00000 329 8.5340 0.00000 330 8.5479 0.00000 331 8.6387 0.00000 332 8.6443 0.00000 333 8.6595 0.00000 334 8.6880 0.00000 335 8.7189 0.00000 336 8.7706 0.00000 337 8.8226 0.00000 338 8.8330 0.00000 339 8.9172 0.00000 340 8.9180 0.00000 341 8.9202 0.00000 342 8.9421 0.00000 343 8.9863 0.00000 344 9.0189 0.00000 345 9.0416 0.00000 346 9.0971 0.00000 347 9.1277 0.00000 348 9.1337 0.00000 349 9.1684 0.00000 350 9.1916 0.00000 351 9.2132 0.00000 352 9.2652 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0809 2.00000 2 -28.0808 2.00000 3 -27.6054 2.00000 4 -27.6054 2.00000 5 -27.5563 2.00000 6 -27.5563 2.00000 7 -27.5496 2.00000 8 -27.5496 2.00000 9 -23.5679 2.00000 10 -23.5597 2.00000 11 -23.4964 2.00000 12 -23.4913 2.00000 13 -23.0537 2.00000 14 -23.0474 2.00000 15 -22.9966 2.00000 16 -22.9932 2.00000 17 -19.9763 2.00000 18 -19.9640 2.00000 19 -19.8534 2.00000 20 -19.8419 2.00000 21 -19.8228 2.00000 22 -19.8037 2.00000 23 -19.8011 2.00000 24 -19.7935 2.00000 25 -19.6777 2.00000 26 -19.6771 2.00000 27 -19.6542 2.00000 28 -19.6435 2.00000 29 -19.6418 2.00000 30 -19.6204 2.00000 31 -19.5882 2.00000 32 -19.5776 2.00000 33 -19.5639 2.00000 34 -19.5609 2.00000 35 -19.5379 2.00000 36 -19.4952 2.00000 37 -19.3704 2.00000 38 -19.3554 2.00000 39 -19.3188 2.00000 40 -19.3081 2.00000 41 -19.2997 2.00000 42 -19.2973 2.00000 43 -19.2513 2.00000 44 -19.2454 2.00000 45 -19.2439 2.00000 46 -19.2202 2.00000 47 -19.1939 2.00000 48 -19.1803 2.00000 49 -19.1325 2.00000 50 -19.1276 2.00000 51 -18.9052 2.00000 52 -18.8653 2.00000 53 -18.8498 2.00000 54 -18.8379 2.00000 55 -18.8233 2.00000 56 -18.8054 2.00000 57 -18.7895 2.00000 58 -18.7876 2.00000 59 -18.7614 2.00000 60 -18.7459 2.00000 61 -18.7098 2.00000 62 -18.6890 2.00000 63 -13.4743 2.00000 64 -13.4739 2.00000 65 -13.0382 2.00000 66 -13.0361 2.00000 67 -12.9077 2.00000 68 -12.9071 2.00000 69 -12.7664 2.00000 70 -12.7658 2.00000 71 -11.5985 2.00000 72 -11.5980 2.00000 73 -11.5830 2.00000 74 -11.5821 2.00000 75 -11.5482 2.00000 76 -11.5481 2.00000 77 -11.1603 2.00000 78 -11.1603 2.00000 79 -11.1462 2.00000 80 -11.1457 2.00000 81 -11.1196 2.00000 82 -11.1193 2.00000 83 -11.1178 2.00000 84 -11.1177 2.00000 85 -11.0946 2.00000 86 -11.0942 2.00000 87 -11.0749 2.00000 88 -11.0748 2.00000 89 -11.0501 2.00000 90 -11.0498 2.00000 91 -11.0462 2.00000 92 -11.0461 2.00000 93 -11.0349 2.00000 94 -11.0348 2.00000 95 -9.5718 2.00000 96 -9.4047 2.00000 97 -9.3380 2.00000 98 -9.1854 2.00000 99 -8.9565 2.00000 100 -8.8052 2.00000 101 -8.7446 2.00000 102 -8.6256 2.00000 103 -8.0667 2.00000 104 -8.0324 2.00000 105 -7.7936 2.00000 106 -7.7760 2.00000 107 -7.7335 2.00000 108 -7.7157 2.00000 109 -7.6901 2.00000 110 -7.6263 2.00000 111 -7.6131 2.00000 112 -7.5477 2.00000 113 -7.5241 2.00000 114 -7.5140 2.00000 115 -7.4834 2.00000 116 -7.4267 2.00000 117 -7.4146 2.00000 118 -7.4143 2.00000 119 -7.3899 2.00000 120 -7.3359 2.00000 121 -7.2616 2.00000 122 -7.2066 2.00000 123 -7.1687 2.00000 124 -7.1379 2.00000 125 -7.0449 2.00000 126 -7.0097 2.00000 127 -6.9704 2.00000 128 -6.9579 2.00000 129 -6.7826 2.00000 130 -6.7246 2.00000 131 -6.6736 2.00000 132 -6.6709 2.00000 133 -6.6501 2.00000 134 -6.6050 2.00000 135 -6.5671 2.00000 136 -6.5534 2.00000 137 -6.4393 2.00000 138 -6.3549 2.00000 139 -6.2809 2.00000 140 -6.2531 2.00000 141 -6.2496 2.00000 142 -6.1299 2.00000 143 -6.1110 2.00000 144 -6.1087 2.00000 145 -5.9165 2.00000 146 -5.8901 2.00000 147 -5.7187 2.00000 148 -5.6923 2.00000 149 -5.4217 2.00000 150 -5.4035 2.00000 151 -5.2492 2.00000 152 -5.1948 2.00000 153 -5.0014 2.00000 154 -4.9807 2.00000 155 -4.8581 2.00000 156 -4.8191 2.00000 157 -4.7485 2.00000 158 -4.7258 2.00000 159 -4.7063 2.00000 160 -4.6573 2.00000 161 -4.6302 2.00000 162 -4.5524 2.00000 163 -4.4941 2.00000 164 -4.4914 2.00000 165 -4.3705 2.00000 166 -4.3580 2.00000 167 -4.1755 2.00000 168 -4.1439 2.00000 169 -3.9157 2.00000 170 -3.8056 2.00000 171 -3.7866 2.00000 172 -3.7618 2.00000 173 -3.6987 2.00000 174 -3.6814 2.00000 175 -3.6121 2.00000 176 -3.5780 2.00000 177 -3.4787 2.00000 178 -3.4768 2.00000 179 -3.4545 2.00000 180 -3.4111 2.00000 181 -3.3278 2.00000 182 -3.2816 2.00000 183 -3.2608 2.00000 184 -3.2449 2.00000 185 -3.2012 2.00000 186 -3.1965 2.00000 187 -3.1754 2.00000 188 -3.1514 2.00000 189 -3.1476 2.00000 190 -3.1030 2.00000 191 -3.0816 2.00000 192 -3.0155 2.00000 193 -2.9735 2.00000 194 -2.9506 2.00000 195 -2.9373 2.00000 196 -2.8644 2.00000 197 -2.8464 2.00000 198 -2.7940 2.00000 199 -2.7604 2.00000 200 -2.7569 2.00000 201 -2.7536 2.00000 202 -2.7053 2.00000 203 -2.5392 2.00000 204 -2.5311 2.00000 205 -2.5207 2.00000 206 -2.5111 2.00000 207 -2.4878 2.00000 208 -2.4851 2.00000 209 -2.3985 2.00000 210 -2.3545 2.00000 211 -2.3274 2.00000 212 -2.3238 2.00000 213 -2.2796 2.00000 214 -2.2729 2.00000 215 -2.2536 2.00000 216 -2.2339 2.00000 217 -2.1524 2.00000 218 -2.1374 2.00000 219 -2.0027 2.00000 220 -2.0024 2.00000 221 -1.9709 2.00000 222 -1.9415 2.00000 223 -1.8381 2.00000 224 -1.8199 2.00000 225 -1.8095 2.00000 226 -1.7756 2.00000 227 -1.7623 2.00000 228 -1.6994 2.00000 229 -1.6434 2.00000 230 -1.6400 2.00000 231 -1.5778 2.00000 232 -1.5709 2.00000 233 -1.5595 2.00000 234 -1.5118 2.00000 235 -1.4543 2.00000 236 -1.3890 2.00000 237 -1.3818 2.00000 238 -1.3553 2.00000 239 -1.3273 2.00000 240 -1.3066 2.00000 241 -1.3032 2.00000 242 -1.2921 2.00000 243 -1.2784 2.00000 244 -1.2471 2.00000 245 -1.2440 2.00000 246 -1.2429 2.00000 247 -1.1765 2.00000 248 -1.1620 2.00000 249 -1.1604 2.00000 250 -1.1209 2.00000 251 -1.0908 2.00000 252 -1.0871 2.00000 253 -1.0772 2.00000 254 -1.0489 2.00000 255 -1.0340 2.00000 256 -0.9767 2.00000 257 -0.9639 2.00000 258 -0.9400 2.00000 259 -0.9386 2.00000 260 -0.9124 2.00000 261 -0.9097 2.00000 262 -0.8802 2.00000 263 -0.8615 2.00000 264 -0.8543 2.00000 265 -0.8201 2.00000 266 -0.8149 2.00000 267 -0.7969 2.00000 268 -0.7421 2.00000 269 -0.6971 2.00000 270 -0.6792 2.00000 271 -0.6696 2.00000 272 -0.6513 2.00000 273 -0.6424 2.00000 274 -0.6324 2.00000 275 -0.5795 2.00000 276 -0.5725 2.00000 277 -0.5335 2.00000 278 -0.4145 2.00000 279 -0.3864 2.00000 280 -0.3654 2.00000 281 5.0259 0.00000 282 5.1445 0.00000 283 6.1022 0.00000 284 6.1388 0.00000 285 6.4780 0.00000 286 6.5562 0.00000 287 6.5662 0.00000 288 6.7680 0.00000 289 6.9407 0.00000 290 7.0883 0.00000 291 7.1147 0.00000 292 7.1256 0.00000 293 7.2405 0.00000 294 7.2553 0.00000 295 7.3089 0.00000 296 7.3899 0.00000 297 7.4058 0.00000 298 7.5329 0.00000 299 7.5409 0.00000 300 7.5727 0.00000 301 7.6190 0.00000 302 7.6884 0.00000 303 7.7300 0.00000 304 7.7458 0.00000 305 7.8000 0.00000 306 7.8002 0.00000 307 7.8538 0.00000 308 7.8857 0.00000 309 7.9027 0.00000 310 7.9165 0.00000 311 7.9599 0.00000 312 7.9660 0.00000 313 8.0319 0.00000 314 8.0326 0.00000 315 8.0664 0.00000 316 8.0790 0.00000 317 8.1639 0.00000 318 8.1939 0.00000 319 8.2101 0.00000 320 8.2473 0.00000 321 8.2605 0.00000 322 8.2711 0.00000 323 8.3331 0.00000 324 8.3673 0.00000 325 8.3824 0.00000 326 8.4099 0.00000 327 8.4195 0.00000 328 8.4376 0.00000 329 8.5028 0.00000 330 8.5377 0.00000 331 8.5808 0.00000 332 8.5898 0.00000 333 8.6464 0.00000 334 8.7361 0.00000 335 8.7376 0.00000 336 8.8242 0.00000 337 8.8279 0.00000 338 8.8466 0.00000 339 8.8741 0.00000 340 8.9298 0.00000 341 8.9506 0.00000 342 8.9522 0.00000 343 8.9791 0.00000 344 8.9940 0.00000 345 9.0358 0.00000 346 9.0610 0.00000 347 9.1445 0.00000 348 9.1592 0.00000 349 9.1961 0.00000 350 9.2153 0.00000 351 9.2341 0.00000 352 9.2567 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0809 2.00000 2 -28.0809 2.00000 3 -27.6055 2.00000 4 -27.6053 2.00000 5 -27.5564 2.00000 6 -27.5563 2.00000 7 -27.5496 2.00000 8 -27.5495 2.00000 9 -23.5672 2.00000 10 -23.5605 2.00000 11 -23.4972 2.00000 12 -23.4905 2.00000 13 -23.0543 2.00000 14 -23.0468 2.00000 15 -22.9961 2.00000 16 -22.9938 2.00000 17 -19.9799 2.00000 18 -19.9601 2.00000 19 -19.8524 2.00000 20 -19.8435 2.00000 21 -19.8180 2.00000 22 -19.8025 2.00000 23 -19.8017 2.00000 24 -19.7990 2.00000 25 -19.6808 2.00000 26 -19.6735 2.00000 27 -19.6543 2.00000 28 -19.6431 2.00000 29 -19.6423 2.00000 30 -19.6233 2.00000 31 -19.5899 2.00000 32 -19.5772 2.00000 33 -19.5625 2.00000 34 -19.5593 2.00000 35 -19.5393 2.00000 36 -19.4943 2.00000 37 -19.3671 2.00000 38 -19.3570 2.00000 39 -19.3230 2.00000 40 -19.3023 2.00000 41 -19.3021 2.00000 42 -19.2983 2.00000 43 -19.2491 2.00000 44 -19.2477 2.00000 45 -19.2400 2.00000 46 -19.2261 2.00000 47 -19.1963 2.00000 48 -19.1744 2.00000 49 -19.1318 2.00000 50 -19.1299 2.00000 51 -18.9049 2.00000 52 -18.8660 2.00000 53 -18.8493 2.00000 54 -18.8390 2.00000 55 -18.8235 2.00000 56 -18.8045 2.00000 57 -18.7897 2.00000 58 -18.7869 2.00000 59 -18.7618 2.00000 60 -18.7459 2.00000 61 -18.7101 2.00000 62 -18.6891 2.00000 63 -13.4750 2.00000 64 -13.4731 2.00000 65 -13.0385 2.00000 66 -13.0357 2.00000 67 -12.9082 2.00000 68 -12.9065 2.00000 69 -12.7679 2.00000 70 -12.7643 2.00000 71 -11.5991 2.00000 72 -11.5978 2.00000 73 -11.5828 2.00000 74 -11.5822 2.00000 75 -11.5483 2.00000 76 -11.5480 2.00000 77 -11.1632 2.00000 78 -11.1537 2.00000 79 -11.1518 2.00000 80 -11.1404 2.00000 81 -11.1274 2.00000 82 -11.1229 2.00000 83 -11.1157 2.00000 84 -11.1089 2.00000 85 -11.1005 2.00000 86 -11.0927 2.00000 87 -11.0768 2.00000 88 -11.0725 2.00000 89 -11.0512 2.00000 90 -11.0486 2.00000 91 -11.0474 2.00000 92 -11.0443 2.00000 93 -11.0357 2.00000 94 -11.0343 2.00000 95 -9.5738 2.00000 96 -9.3940 2.00000 97 -9.3403 2.00000 98 -9.1798 2.00000 99 -8.9654 2.00000 100 -8.7985 2.00000 101 -8.7981 2.00000 102 -8.5762 2.00000 103 -8.0814 2.00000 104 -8.0017 2.00000 105 -7.8040 2.00000 106 -7.8008 2.00000 107 -7.7186 2.00000 108 -7.7107 2.00000 109 -7.6986 2.00000 110 -7.6676 2.00000 111 -7.5955 2.00000 112 -7.5130 2.00000 113 -7.5107 2.00000 114 -7.4987 2.00000 115 -7.4693 2.00000 116 -7.4604 2.00000 117 -7.4406 2.00000 118 -7.3957 2.00000 119 -7.3686 2.00000 120 -7.3482 2.00000 121 -7.2628 2.00000 122 -7.2297 2.00000 123 -7.1913 2.00000 124 -7.1306 2.00000 125 -7.0602 2.00000 126 -7.0027 2.00000 127 -6.9397 2.00000 128 -6.9095 2.00000 129 -6.8627 2.00000 130 -6.7358 2.00000 131 -6.6652 2.00000 132 -6.6582 2.00000 133 -6.6491 2.00000 134 -6.5831 2.00000 135 -6.5747 2.00000 136 -6.5452 2.00000 137 -6.4184 2.00000 138 -6.3864 2.00000 139 -6.2784 2.00000 140 -6.2537 2.00000 141 -6.2449 2.00000 142 -6.1272 2.00000 143 -6.1214 2.00000 144 -6.1015 2.00000 145 -5.9271 2.00000 146 -5.8810 2.00000 147 -5.7095 2.00000 148 -5.6971 2.00000 149 -5.4554 2.00000 150 -5.3594 2.00000 151 -5.2696 2.00000 152 -5.1933 2.00000 153 -5.0312 2.00000 154 -4.9509 2.00000 155 -4.8679 2.00000 156 -4.7867 2.00000 157 -4.7176 2.00000 158 -4.7118 2.00000 159 -4.6939 2.00000 160 -4.6887 2.00000 161 -4.6546 2.00000 162 -4.5691 2.00000 163 -4.5484 2.00000 164 -4.4314 2.00000 165 -4.3767 2.00000 166 -4.3662 2.00000 167 -4.1799 2.00000 168 -4.1392 2.00000 169 -3.9318 2.00000 170 -3.7857 2.00000 171 -3.7785 2.00000 172 -3.7760 2.00000 173 -3.7155 2.00000 174 -3.6865 2.00000 175 -3.5855 2.00000 176 -3.5641 2.00000 177 -3.4922 2.00000 178 -3.4822 2.00000 179 -3.4346 2.00000 180 -3.4208 2.00000 181 -3.3390 2.00000 182 -3.2945 2.00000 183 -3.2538 2.00000 184 -3.2451 2.00000 185 -3.2127 2.00000 186 -3.1838 2.00000 187 -3.1801 2.00000 188 -3.1630 2.00000 189 -3.1140 2.00000 190 -3.1114 2.00000 191 -3.0651 2.00000 192 -3.0627 2.00000 193 -2.9781 2.00000 194 -2.9371 2.00000 195 -2.8978 2.00000 196 -2.8545 2.00000 197 -2.8269 2.00000 198 -2.7894 2.00000 199 -2.7848 2.00000 200 -2.7821 2.00000 201 -2.7278 2.00000 202 -2.7050 2.00000 203 -2.5695 2.00000 204 -2.5359 2.00000 205 -2.5181 2.00000 206 -2.4940 2.00000 207 -2.4939 2.00000 208 -2.4593 2.00000 209 -2.4093 2.00000 210 -2.3571 2.00000 211 -2.3557 2.00000 212 -2.2902 2.00000 213 -2.2765 2.00000 214 -2.2647 2.00000 215 -2.2555 2.00000 216 -2.2434 2.00000 217 -2.1534 2.00000 218 -2.1453 2.00000 219 -2.0226 2.00000 220 -1.9804 2.00000 221 -1.9313 2.00000 222 -1.9262 2.00000 223 -1.8599 2.00000 224 -1.8417 2.00000 225 -1.8336 2.00000 226 -1.7973 2.00000 227 -1.7513 2.00000 228 -1.7005 2.00000 229 -1.6441 2.00000 230 -1.6228 2.00000 231 -1.5809 2.00000 232 -1.5713 2.00000 233 -1.5652 2.00000 234 -1.5000 2.00000 235 -1.4330 2.00000 236 -1.4264 2.00000 237 -1.3734 2.00000 238 -1.3582 2.00000 239 -1.3227 2.00000 240 -1.3185 2.00000 241 -1.3129 2.00000 242 -1.2974 2.00000 243 -1.2940 2.00000 244 -1.2529 2.00000 245 -1.2506 2.00000 246 -1.2101 2.00000 247 -1.2079 2.00000 248 -1.1545 2.00000 249 -1.1348 2.00000 250 -1.1306 2.00000 251 -1.1060 2.00000 252 -1.0580 2.00000 253 -1.0505 2.00000 254 -1.0416 2.00000 255 -1.0033 2.00000 256 -0.9864 2.00000 257 -0.9781 2.00000 258 -0.9595 2.00000 259 -0.9562 2.00000 260 -0.9339 2.00000 261 -0.8999 2.00000 262 -0.8626 2.00000 263 -0.8598 2.00000 264 -0.8595 2.00000 265 -0.8267 2.00000 266 -0.8016 2.00000 267 -0.7876 2.00000 268 -0.7419 2.00000 269 -0.6987 2.00000 270 -0.6926 2.00000 271 -0.6722 2.00000 272 -0.6518 2.00000 273 -0.6395 2.00000 274 -0.6283 2.00000 275 -0.5854 2.00000 276 -0.5692 2.00000 277 -0.5262 2.00000 278 -0.4523 2.00000 279 -0.3818 2.00000 280 -0.3393 2.00000 281 5.2306 0.00000 282 5.3595 0.00000 283 5.4036 0.00000 284 6.0058 0.00000 285 6.4933 0.00000 286 6.6281 0.00000 287 6.8366 0.00000 288 6.8470 0.00000 289 7.0093 0.00000 290 7.1261 0.00000 291 7.1307 0.00000 292 7.1646 0.00000 293 7.1710 0.00000 294 7.3450 0.00000 295 7.3521 0.00000 296 7.3813 0.00000 297 7.4087 0.00000 298 7.4570 0.00000 299 7.5676 0.00000 300 7.5736 0.00000 301 7.5756 0.00000 302 7.6900 0.00000 303 7.7157 0.00000 304 7.7228 0.00000 305 7.7945 0.00000 306 7.8068 0.00000 307 7.8389 0.00000 308 7.8458 0.00000 309 7.8859 0.00000 310 7.9061 0.00000 311 7.9437 0.00000 312 7.9887 0.00000 313 8.0204 0.00000 314 8.0224 0.00000 315 8.1120 0.00000 316 8.1199 0.00000 317 8.1578 0.00000 318 8.1685 0.00000 319 8.1841 0.00000 320 8.2137 0.00000 321 8.2294 0.00000 322 8.2499 0.00000 323 8.3651 0.00000 324 8.4021 0.00000 325 8.4137 0.00000 326 8.4377 0.00000 327 8.4457 0.00000 328 8.4842 0.00000 329 8.5143 0.00000 330 8.5535 0.00000 331 8.5891 0.00000 332 8.6409 0.00000 333 8.6812 0.00000 334 8.7463 0.00000 335 8.7714 0.00000 336 8.7759 0.00000 337 8.7876 0.00000 338 8.8127 0.00000 339 8.8146 0.00000 340 8.8495 0.00000 341 8.8511 0.00000 342 8.9021 0.00000 343 8.9381 0.00000 344 8.9973 0.00000 345 9.0410 0.00000 346 9.0440 0.00000 347 9.0534 0.00000 348 9.0917 0.00000 349 9.1400 0.00000 350 9.2147 0.00000 351 9.2647 0.00000 352 9.2802 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0809 2.00000 2 -28.0808 2.00000 3 -27.6055 2.00000 4 -27.6053 2.00000 5 -27.5564 2.00000 6 -27.5562 2.00000 7 -27.5496 2.00000 8 -27.5495 2.00000 9 -23.5685 2.00000 10 -23.5588 2.00000 11 -23.4955 2.00000 12 -23.4921 2.00000 13 -23.0533 2.00000 14 -23.0481 2.00000 15 -22.9973 2.00000 16 -22.9926 2.00000 17 -19.9832 2.00000 18 -19.9664 2.00000 19 -19.8518 2.00000 20 -19.8463 2.00000 21 -19.8171 2.00000 22 -19.8091 2.00000 23 -19.8010 2.00000 24 -19.7796 2.00000 25 -19.6808 2.00000 26 -19.6763 2.00000 27 -19.6474 2.00000 28 -19.6393 2.00000 29 -19.6369 2.00000 30 -19.6332 2.00000 31 -19.5868 2.00000 32 -19.5760 2.00000 33 -19.5655 2.00000 34 -19.5596 2.00000 35 -19.5496 2.00000 36 -19.4834 2.00000 37 -19.3703 2.00000 38 -19.3535 2.00000 39 -19.3160 2.00000 40 -19.3121 2.00000 41 -19.2979 2.00000 42 -19.2968 2.00000 43 -19.2557 2.00000 44 -19.2479 2.00000 45 -19.2417 2.00000 46 -19.2063 2.00000 47 -19.1908 2.00000 48 -19.1794 2.00000 49 -19.1450 2.00000 50 -19.1296 2.00000 51 -18.9053 2.00000 52 -18.8654 2.00000 53 -18.8515 2.00000 54 -18.8397 2.00000 55 -18.8233 2.00000 56 -18.8061 2.00000 57 -18.7917 2.00000 58 -18.7888 2.00000 59 -18.7606 2.00000 60 -18.7455 2.00000 61 -18.7095 2.00000 62 -18.6888 2.00000 63 -13.4784 2.00000 64 -13.4781 2.00000 65 -13.0306 2.00000 66 -13.0278 2.00000 67 -12.9098 2.00000 68 -12.9067 2.00000 69 -12.7680 2.00000 70 -12.7637 2.00000 71 -11.5991 2.00000 72 -11.5987 2.00000 73 -11.5837 2.00000 74 -11.5819 2.00000 75 -11.5497 2.00000 76 -11.5491 2.00000 77 -11.1646 2.00000 78 -11.1544 2.00000 79 -11.1521 2.00000 80 -11.1414 2.00000 81 -11.1279 2.00000 82 -11.1214 2.00000 83 -11.1165 2.00000 84 -11.1087 2.00000 85 -11.0999 2.00000 86 -11.0931 2.00000 87 -11.0767 2.00000 88 -11.0731 2.00000 89 -11.0495 2.00000 90 -11.0489 2.00000 91 -11.0483 2.00000 92 -11.0450 2.00000 93 -11.0360 2.00000 94 -11.0348 2.00000 95 -9.5509 2.00000 96 -9.3568 2.00000 97 -9.3152 2.00000 98 -9.1350 2.00000 99 -9.0211 2.00000 100 -8.8187 2.00000 101 -8.8165 2.00000 102 -8.6694 2.00000 103 -8.0552 2.00000 104 -8.0082 2.00000 105 -7.8185 2.00000 106 -7.7666 2.00000 107 -7.7491 2.00000 108 -7.7427 2.00000 109 -7.6982 2.00000 110 -7.6817 2.00000 111 -7.5665 2.00000 112 -7.5530 2.00000 113 -7.5350 2.00000 114 -7.5064 2.00000 115 -7.4561 2.00000 116 -7.4509 2.00000 117 -7.4487 2.00000 118 -7.3881 2.00000 119 -7.3506 2.00000 120 -7.3050 2.00000 121 -7.2994 2.00000 122 -7.2585 2.00000 123 -7.1334 2.00000 124 -7.1181 2.00000 125 -7.0478 2.00000 126 -6.9520 2.00000 127 -6.9511 2.00000 128 -6.9494 2.00000 129 -6.7672 2.00000 130 -6.7460 2.00000 131 -6.6718 2.00000 132 -6.6542 2.00000 133 -6.6415 2.00000 134 -6.6166 2.00000 135 -6.5890 2.00000 136 -6.5077 2.00000 137 -6.4502 2.00000 138 -6.3449 2.00000 139 -6.2805 2.00000 140 -6.2601 2.00000 141 -6.2424 2.00000 142 -6.1660 2.00000 143 -6.1470 2.00000 144 -6.0824 2.00000 145 -5.9134 2.00000 146 -5.8969 2.00000 147 -5.7330 2.00000 148 -5.6758 2.00000 149 -5.4314 2.00000 150 -5.3714 2.00000 151 -5.1955 2.00000 152 -5.1858 2.00000 153 -5.0542 2.00000 154 -4.9653 2.00000 155 -4.9215 2.00000 156 -4.7930 2.00000 157 -4.7634 2.00000 158 -4.7631 2.00000 159 -4.6732 2.00000 160 -4.6426 2.00000 161 -4.6186 2.00000 162 -4.5898 2.00000 163 -4.5310 2.00000 164 -4.4294 2.00000 165 -4.3382 2.00000 166 -4.2944 2.00000 167 -4.2550 2.00000 168 -4.2229 2.00000 169 -3.8850 2.00000 170 -3.8642 2.00000 171 -3.8118 2.00000 172 -3.7669 2.00000 173 -3.6754 2.00000 174 -3.6614 2.00000 175 -3.5977 2.00000 176 -3.5475 2.00000 177 -3.4205 2.00000 178 -3.3798 2.00000 179 -3.3352 2.00000 180 -3.3306 2.00000 181 -3.2821 2.00000 182 -3.2738 2.00000 183 -3.2581 2.00000 184 -3.2340 2.00000 185 -3.2080 2.00000 186 -3.1889 2.00000 187 -3.1772 2.00000 188 -3.1751 2.00000 189 -3.1538 2.00000 190 -3.1490 2.00000 191 -3.0695 2.00000 192 -3.0647 2.00000 193 -3.0251 2.00000 194 -3.0189 2.00000 195 -2.9000 2.00000 196 -2.8704 2.00000 197 -2.8614 2.00000 198 -2.8457 2.00000 199 -2.8316 2.00000 200 -2.7718 2.00000 201 -2.7364 2.00000 202 -2.6901 2.00000 203 -2.5855 2.00000 204 -2.5850 2.00000 205 -2.5822 2.00000 206 -2.5703 2.00000 207 -2.4948 2.00000 208 -2.4889 2.00000 209 -2.3768 2.00000 210 -2.3606 2.00000 211 -2.3074 2.00000 212 -2.3000 2.00000 213 -2.2790 2.00000 214 -2.2524 2.00000 215 -2.2454 2.00000 216 -2.2238 2.00000 217 -2.1870 2.00000 218 -2.0975 2.00000 219 -1.9964 2.00000 220 -1.9555 2.00000 221 -1.8844 2.00000 222 -1.8700 2.00000 223 -1.8446 2.00000 224 -1.8214 2.00000 225 -1.8013 2.00000 226 -1.7817 2.00000 227 -1.7549 2.00000 228 -1.7482 2.00000 229 -1.6112 2.00000 230 -1.6041 2.00000 231 -1.5917 2.00000 232 -1.5773 2.00000 233 -1.5572 2.00000 234 -1.5274 2.00000 235 -1.4359 2.00000 236 -1.4192 2.00000 237 -1.4171 2.00000 238 -1.3587 2.00000 239 -1.3430 2.00000 240 -1.3005 2.00000 241 -1.2911 2.00000 242 -1.2839 2.00000 243 -1.2680 2.00000 244 -1.2660 2.00000 245 -1.2587 2.00000 246 -1.2055 2.00000 247 -1.1979 2.00000 248 -1.1840 2.00000 249 -1.1338 2.00000 250 -1.1204 2.00000 251 -1.0636 2.00000 252 -1.0619 2.00000 253 -1.0609 2.00000 254 -1.0548 2.00000 255 -1.0171 2.00000 256 -0.9904 2.00000 257 -0.9830 2.00000 258 -0.9748 2.00000 259 -0.9498 2.00000 260 -0.9387 2.00000 261 -0.8972 2.00000 262 -0.8952 2.00000 263 -0.8952 2.00000 264 -0.8942 2.00000 265 -0.8439 2.00000 266 -0.8312 2.00000 267 -0.7948 2.00000 268 -0.7456 2.00000 269 -0.7351 2.00000 270 -0.6819 2.00000 271 -0.6810 2.00000 272 -0.6580 2.00000 273 -0.6338 2.00000 274 -0.6211 2.00000 275 -0.5845 2.00000 276 -0.5610 2.00000 277 -0.4988 2.00000 278 -0.4754 2.00000 279 -0.3785 2.00000 280 -0.3388 2.00000 281 5.2020 0.00000 282 5.4556 0.00000 283 6.2043 0.00000 284 6.2326 0.00000 285 6.3277 0.00000 286 6.3434 0.00000 287 6.6393 0.00000 288 6.7019 0.00000 289 6.8093 0.00000 290 6.8387 0.00000 291 7.0473 0.00000 292 7.1224 0.00000 293 7.1304 0.00000 294 7.1438 0.00000 295 7.1932 0.00000 296 7.2701 0.00000 297 7.3246 0.00000 298 7.3994 0.00000 299 7.5069 0.00000 300 7.6049 0.00000 301 7.6175 0.00000 302 7.6224 0.00000 303 7.7096 0.00000 304 7.7399 0.00000 305 7.7821 0.00000 306 7.8700 0.00000 307 7.8822 0.00000 308 7.9355 0.00000 309 7.9645 0.00000 310 8.0047 0.00000 311 8.0133 0.00000 312 8.0450 0.00000 313 8.0553 0.00000 314 8.0673 0.00000 315 8.1026 0.00000 316 8.1088 0.00000 317 8.1885 0.00000 318 8.2126 0.00000 319 8.2429 0.00000 320 8.2623 0.00000 321 8.2855 0.00000 322 8.2994 0.00000 323 8.3436 0.00000 324 8.3527 0.00000 325 8.4774 0.00000 326 8.4818 0.00000 327 8.5423 0.00000 328 8.5473 0.00000 329 8.5584 0.00000 330 8.5900 0.00000 331 8.6486 0.00000 332 8.6954 0.00000 333 8.7303 0.00000 334 8.7456 0.00000 335 8.7456 0.00000 336 8.7575 0.00000 337 8.8178 0.00000 338 8.8734 0.00000 339 8.9143 0.00000 340 8.9450 0.00000 341 8.9694 0.00000 342 8.9809 0.00000 343 9.0018 0.00000 344 9.0131 0.00000 345 9.0141 0.00000 346 9.1224 0.00000 347 9.1349 0.00000 348 9.1510 0.00000 349 9.1689 0.00000 350 9.1987 0.00000 351 9.2124 0.00000 352 9.2306 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0809 2.00000 2 -28.0808 2.00000 3 -27.6054 2.00000 4 -27.6054 2.00000 5 -27.5563 2.00000 6 -27.5563 2.00000 7 -27.5496 2.00000 8 -27.5496 2.00000 9 -23.5678 2.00000 10 -23.5596 2.00000 11 -23.4964 2.00000 12 -23.4912 2.00000 13 -23.0539 2.00000 14 -23.0476 2.00000 15 -22.9967 2.00000 16 -22.9933 2.00000 17 -19.9812 2.00000 18 -19.9688 2.00000 19 -19.8505 2.00000 20 -19.8447 2.00000 21 -19.8228 2.00000 22 -19.8077 2.00000 23 -19.7961 2.00000 24 -19.7845 2.00000 25 -19.6786 2.00000 26 -19.6764 2.00000 27 -19.6448 2.00000 28 -19.6412 2.00000 29 -19.6397 2.00000 30 -19.6313 2.00000 31 -19.5932 2.00000 32 -19.5745 2.00000 33 -19.5627 2.00000 34 -19.5604 2.00000 35 -19.5495 2.00000 36 -19.4833 2.00000 37 -19.3683 2.00000 38 -19.3551 2.00000 39 -19.3186 2.00000 40 -19.3077 2.00000 41 -19.3000 2.00000 42 -19.2968 2.00000 43 -19.2517 2.00000 44 -19.2473 2.00000 45 -19.2450 2.00000 46 -19.2118 2.00000 47 -19.1921 2.00000 48 -19.1736 2.00000 49 -19.1417 2.00000 50 -19.1334 2.00000 51 -18.9059 2.00000 52 -18.8654 2.00000 53 -18.8515 2.00000 54 -18.8402 2.00000 55 -18.8237 2.00000 56 -18.8053 2.00000 57 -18.7908 2.00000 58 -18.7889 2.00000 59 -18.7612 2.00000 60 -18.7455 2.00000 61 -18.7096 2.00000 62 -18.6889 2.00000 63 -13.4787 2.00000 64 -13.4779 2.00000 65 -13.0303 2.00000 66 -13.0280 2.00000 67 -12.9085 2.00000 68 -12.9080 2.00000 69 -12.7658 2.00000 70 -12.7656 2.00000 71 -11.5994 2.00000 72 -11.5989 2.00000 73 -11.5832 2.00000 74 -11.5824 2.00000 75 -11.5495 2.00000 76 -11.5493 2.00000 77 -11.1615 2.00000 78 -11.1613 2.00000 79 -11.1462 2.00000 80 -11.1458 2.00000 81 -11.1200 2.00000 82 -11.1195 2.00000 83 -11.1183 2.00000 84 -11.1181 2.00000 85 -11.0947 2.00000 86 -11.0944 2.00000 87 -11.0753 2.00000 88 -11.0751 2.00000 89 -11.0492 2.00000 90 -11.0490 2.00000 91 -11.0471 2.00000 92 -11.0470 2.00000 93 -11.0353 2.00000 94 -11.0351 2.00000 95 -9.5501 2.00000 96 -9.3573 2.00000 97 -9.3154 2.00000 98 -9.1364 2.00000 99 -9.0123 2.00000 100 -8.8301 2.00000 101 -8.8165 2.00000 102 -8.6659 2.00000 103 -8.0394 2.00000 104 -8.0203 2.00000 105 -7.8123 2.00000 106 -7.7800 2.00000 107 -7.7596 2.00000 108 -7.7258 2.00000 109 -7.6896 2.00000 110 -7.6398 2.00000 111 -7.6356 2.00000 112 -7.5629 2.00000 113 -7.5230 2.00000 114 -7.5195 2.00000 115 -7.4729 2.00000 116 -7.4225 2.00000 117 -7.4166 2.00000 118 -7.4007 2.00000 119 -7.3534 2.00000 120 -7.3300 2.00000 121 -7.2767 2.00000 122 -7.2453 2.00000 123 -7.1415 2.00000 124 -7.1162 2.00000 125 -7.0707 2.00000 126 -6.9435 2.00000 127 -6.9346 2.00000 128 -6.9213 2.00000 129 -6.8140 2.00000 130 -6.7480 2.00000 131 -6.7004 2.00000 132 -6.6691 2.00000 133 -6.6321 2.00000 134 -6.5931 2.00000 135 -6.5751 2.00000 136 -6.5180 2.00000 137 -6.4307 2.00000 138 -6.3173 2.00000 139 -6.3053 2.00000 140 -6.2562 2.00000 141 -6.2464 2.00000 142 -6.1646 2.00000 143 -6.1561 2.00000 144 -6.0820 2.00000 145 -5.9142 2.00000 146 -5.8957 2.00000 147 -5.7154 2.00000 148 -5.6956 2.00000 149 -5.4053 2.00000 150 -5.3798 2.00000 151 -5.2157 2.00000 152 -5.1942 2.00000 153 -5.0237 2.00000 154 -5.0156 2.00000 155 -4.8522 2.00000 156 -4.8178 2.00000 157 -4.7507 2.00000 158 -4.7233 2.00000 159 -4.7187 2.00000 160 -4.6604 2.00000 161 -4.6162 2.00000 162 -4.5854 2.00000 163 -4.4932 2.00000 164 -4.4811 2.00000 165 -4.3372 2.00000 166 -4.3012 2.00000 167 -4.2629 2.00000 168 -4.2148 2.00000 169 -3.8945 2.00000 170 -3.8613 2.00000 171 -3.8155 2.00000 172 -3.7581 2.00000 173 -3.6680 2.00000 174 -3.6676 2.00000 175 -3.5911 2.00000 176 -3.5398 2.00000 177 -3.4072 2.00000 178 -3.4014 2.00000 179 -3.3325 2.00000 180 -3.3319 2.00000 181 -3.3105 2.00000 182 -3.2724 2.00000 183 -3.2587 2.00000 184 -3.2316 2.00000 185 -3.2287 2.00000 186 -3.1828 2.00000 187 -3.1778 2.00000 188 -3.1520 2.00000 189 -3.1296 2.00000 190 -3.1282 2.00000 191 -3.0859 2.00000 192 -3.0471 2.00000 193 -3.0304 2.00000 194 -3.0226 2.00000 195 -2.8986 2.00000 196 -2.8585 2.00000 197 -2.8419 2.00000 198 -2.8410 2.00000 199 -2.8030 2.00000 200 -2.7919 2.00000 201 -2.7402 2.00000 202 -2.7386 2.00000 203 -2.5965 2.00000 204 -2.5918 2.00000 205 -2.5767 2.00000 206 -2.5685 2.00000 207 -2.4940 2.00000 208 -2.4865 2.00000 209 -2.3608 2.00000 210 -2.3233 2.00000 211 -2.3167 2.00000 212 -2.3102 2.00000 213 -2.2850 2.00000 214 -2.2638 2.00000 215 -2.2372 2.00000 216 -2.2371 2.00000 217 -2.1848 2.00000 218 -2.1144 2.00000 219 -2.0023 2.00000 220 -1.9566 2.00000 221 -1.8787 2.00000 222 -1.8653 2.00000 223 -1.8548 2.00000 224 -1.8224 2.00000 225 -1.7955 2.00000 226 -1.7794 2.00000 227 -1.7679 2.00000 228 -1.7552 2.00000 229 -1.6192 2.00000 230 -1.6083 2.00000 231 -1.5907 2.00000 232 -1.5723 2.00000 233 -1.5241 2.00000 234 -1.5240 2.00000 235 -1.4512 2.00000 236 -1.4126 2.00000 237 -1.4118 2.00000 238 -1.3667 2.00000 239 -1.3395 2.00000 240 -1.3049 2.00000 241 -1.2899 2.00000 242 -1.2723 2.00000 243 -1.2701 2.00000 244 -1.2624 2.00000 245 -1.2578 2.00000 246 -1.2272 2.00000 247 -1.1841 2.00000 248 -1.1766 2.00000 249 -1.1585 2.00000 250 -1.1057 2.00000 251 -1.0872 2.00000 252 -1.0834 2.00000 253 -1.0457 2.00000 254 -1.0353 2.00000 255 -1.0228 2.00000 256 -0.9921 2.00000 257 -0.9799 2.00000 258 -0.9618 2.00000 259 -0.9534 2.00000 260 -0.9417 2.00000 261 -0.9046 2.00000 262 -0.9003 2.00000 263 -0.8950 2.00000 264 -0.8861 2.00000 265 -0.8204 2.00000 266 -0.8204 2.00000 267 -0.7944 2.00000 268 -0.7402 2.00000 269 -0.7311 2.00000 270 -0.6844 2.00000 271 -0.6797 2.00000 272 -0.6555 2.00000 273 -0.6466 2.00000 274 -0.6341 2.00000 275 -0.5807 2.00000 276 -0.5723 2.00000 277 -0.5416 2.00000 278 -0.4121 2.00000 279 -0.3825 2.00000 280 -0.3640 2.00000 281 5.3937 0.00000 282 5.6589 0.00000 283 5.7593 0.00000 284 5.8858 0.00000 285 6.4204 0.00000 286 6.4496 0.00000 287 6.5778 0.00000 288 6.6556 0.00000 289 6.8372 0.00000 290 6.9095 0.00000 291 7.0688 0.00000 292 7.1253 0.00000 293 7.1682 0.00000 294 7.2166 0.00000 295 7.2391 0.00000 296 7.3972 0.00000 297 7.4177 0.00000 298 7.4793 0.00000 299 7.4974 0.00000 300 7.5824 0.00000 301 7.5898 0.00000 302 7.6549 0.00000 303 7.6995 0.00000 304 7.7774 0.00000 305 7.8369 0.00000 306 7.8432 0.00000 307 7.8682 0.00000 308 7.8714 0.00000 309 7.9315 0.00000 310 7.9533 0.00000 311 7.9717 0.00000 312 7.9829 0.00000 313 8.0533 0.00000 314 8.0787 0.00000 315 8.1029 0.00000 316 8.1135 0.00000 317 8.1376 0.00000 318 8.1451 0.00000 319 8.2501 0.00000 320 8.2559 0.00000 321 8.3413 0.00000 322 8.3570 0.00000 323 8.3771 0.00000 324 8.3856 0.00000 325 8.4103 0.00000 326 8.4601 0.00000 327 8.5058 0.00000 328 8.5260 0.00000 329 8.5669 0.00000 330 8.5831 0.00000 331 8.6068 0.00000 332 8.6352 0.00000 333 8.6676 0.00000 334 8.7306 0.00000 335 8.7566 0.00000 336 8.7685 0.00000 337 8.8220 0.00000 338 8.8540 0.00000 339 8.9310 0.00000 340 8.9378 0.00000 341 8.9475 0.00000 342 8.9938 0.00000 343 9.0177 0.00000 344 9.0238 0.00000 345 9.0801 0.00000 346 9.0946 0.00000 347 9.1255 0.00000 348 9.1290 0.00000 349 9.1997 0.00000 350 9.2242 0.00000 351 9.2244 0.00000 352 9.2543 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0809 2.00000 2 -28.0808 2.00000 3 -27.6055 2.00000 4 -27.6053 2.00000 5 -27.5564 2.00000 6 -27.5562 2.00000 7 -27.5496 2.00000 8 -27.5495 2.00000 9 -23.5670 2.00000 10 -23.5603 2.00000 11 -23.4972 2.00000 12 -23.4905 2.00000 13 -23.0545 2.00000 14 -23.0469 2.00000 15 -22.9962 2.00000 16 -22.9939 2.00000 17 -19.9847 2.00000 18 -19.9646 2.00000 19 -19.8494 2.00000 20 -19.8458 2.00000 21 -19.8235 2.00000 22 -19.8004 2.00000 23 -19.7950 2.00000 24 -19.7933 2.00000 25 -19.6801 2.00000 26 -19.6728 2.00000 27 -19.6457 2.00000 28 -19.6438 2.00000 29 -19.6410 2.00000 30 -19.6303 2.00000 31 -19.5917 2.00000 32 -19.5733 2.00000 33 -19.5610 2.00000 34 -19.5608 2.00000 35 -19.5525 2.00000 36 -19.4831 2.00000 37 -19.3652 2.00000 38 -19.3566 2.00000 39 -19.3225 2.00000 40 -19.3024 2.00000 41 -19.3022 2.00000 42 -19.2970 2.00000 43 -19.2509 2.00000 44 -19.2469 2.00000 45 -19.2426 2.00000 46 -19.2193 2.00000 47 -19.1925 2.00000 48 -19.1674 2.00000 49 -19.1397 2.00000 50 -19.1372 2.00000 51 -18.9052 2.00000 52 -18.8666 2.00000 53 -18.8514 2.00000 54 -18.8408 2.00000 55 -18.8241 2.00000 56 -18.8044 2.00000 57 -18.7900 2.00000 58 -18.7890 2.00000 59 -18.7615 2.00000 60 -18.7455 2.00000 61 -18.7098 2.00000 62 -18.6890 2.00000 63 -13.4793 2.00000 64 -13.4773 2.00000 65 -13.0301 2.00000 66 -13.0281 2.00000 67 -12.9092 2.00000 68 -12.9071 2.00000 69 -12.7680 2.00000 70 -12.7634 2.00000 71 -11.5996 2.00000 72 -11.5989 2.00000 73 -11.5845 2.00000 74 -11.5811 2.00000 75 -11.5496 2.00000 76 -11.5493 2.00000 77 -11.1643 2.00000 78 -11.1548 2.00000 79 -11.1526 2.00000 80 -11.1408 2.00000 81 -11.1273 2.00000 82 -11.1222 2.00000 83 -11.1160 2.00000 84 -11.1102 2.00000 85 -11.1008 2.00000 86 -11.0927 2.00000 87 -11.0768 2.00000 88 -11.0727 2.00000 89 -11.0498 2.00000 90 -11.0498 2.00000 91 -11.0481 2.00000 92 -11.0447 2.00000 93 -11.0358 2.00000 94 -11.0344 2.00000 95 -9.5475 2.00000 96 -9.3600 2.00000 97 -9.3147 2.00000 98 -9.1385 2.00000 99 -9.0051 2.00000 100 -8.8310 2.00000 101 -8.8264 2.00000 102 -8.6611 2.00000 103 -8.0516 2.00000 104 -7.9935 2.00000 105 -7.8120 2.00000 106 -7.8093 2.00000 107 -7.7528 2.00000 108 -7.7198 2.00000 109 -7.6882 2.00000 110 -7.6762 2.00000 111 -7.5833 2.00000 112 -7.5540 2.00000 113 -7.5224 2.00000 114 -7.5183 2.00000 115 -7.4705 2.00000 116 -7.4383 2.00000 117 -7.4290 2.00000 118 -7.4044 2.00000 119 -7.3656 2.00000 120 -7.3264 2.00000 121 -7.2835 2.00000 122 -7.2132 2.00000 123 -7.1638 2.00000 124 -7.1249 2.00000 125 -7.0421 2.00000 126 -6.9376 2.00000 127 -6.9291 2.00000 128 -6.9257 2.00000 129 -6.8349 2.00000 130 -6.7544 2.00000 131 -6.6894 2.00000 132 -6.6702 2.00000 133 -6.6555 2.00000 134 -6.6076 2.00000 135 -6.5514 2.00000 136 -6.5101 2.00000 137 -6.4219 2.00000 138 -6.3186 2.00000 139 -6.3003 2.00000 140 -6.2555 2.00000 141 -6.2456 2.00000 142 -6.1911 2.00000 143 -6.1370 2.00000 144 -6.0803 2.00000 145 -5.9313 2.00000 146 -5.8722 2.00000 147 -5.7211 2.00000 148 -5.7036 2.00000 149 -5.4203 2.00000 150 -5.3276 2.00000 151 -5.2475 2.00000 152 -5.1897 2.00000 153 -5.0515 2.00000 154 -5.0012 2.00000 155 -4.8911 2.00000 156 -4.7705 2.00000 157 -4.7289 2.00000 158 -4.7192 2.00000 159 -4.6928 2.00000 160 -4.6922 2.00000 161 -4.6212 2.00000 162 -4.5802 2.00000 163 -4.5453 2.00000 164 -4.4589 2.00000 165 -4.3282 2.00000 166 -4.3107 2.00000 167 -4.2622 2.00000 168 -4.2180 2.00000 169 -3.8975 2.00000 170 -3.8564 2.00000 171 -3.8228 2.00000 172 -3.7544 2.00000 173 -3.6778 2.00000 174 -3.6691 2.00000 175 -3.5477 2.00000 176 -3.5350 2.00000 177 -3.4277 2.00000 178 -3.4057 2.00000 179 -3.3382 2.00000 180 -3.3062 2.00000 181 -3.3007 2.00000 182 -3.2975 2.00000 183 -3.2700 2.00000 184 -3.2317 2.00000 185 -3.2193 2.00000 186 -3.1823 2.00000 187 -3.1561 2.00000 188 -3.1400 2.00000 189 -3.1234 2.00000 190 -3.1226 2.00000 191 -3.0894 2.00000 192 -3.0746 2.00000 193 -3.0553 2.00000 194 -3.0211 2.00000 195 -2.9007 2.00000 196 -2.8954 2.00000 197 -2.8406 2.00000 198 -2.7969 2.00000 199 -2.7846 2.00000 200 -2.7789 2.00000 201 -2.7441 2.00000 202 -2.7389 2.00000 203 -2.6054 2.00000 204 -2.5933 2.00000 205 -2.5804 2.00000 206 -2.5635 2.00000 207 -2.4829 2.00000 208 -2.4776 2.00000 209 -2.4034 2.00000 210 -2.3246 2.00000 211 -2.3098 2.00000 212 -2.2871 2.00000 213 -2.2796 2.00000 214 -2.2730 2.00000 215 -2.2611 2.00000 216 -2.2161 2.00000 217 -2.1689 2.00000 218 -2.1299 2.00000 219 -2.0103 2.00000 220 -1.9514 2.00000 221 -1.8799 2.00000 222 -1.8641 2.00000 223 -1.8533 2.00000 224 -1.8526 2.00000 225 -1.7904 2.00000 226 -1.7794 2.00000 227 -1.7785 2.00000 228 -1.7554 2.00000 229 -1.6110 2.00000 230 -1.5929 2.00000 231 -1.5922 2.00000 232 -1.5836 2.00000 233 -1.5270 2.00000 234 -1.5054 2.00000 235 -1.4288 2.00000 236 -1.4257 2.00000 237 -1.4029 2.00000 238 -1.3493 2.00000 239 -1.3470 2.00000 240 -1.3132 2.00000 241 -1.3077 2.00000 242 -1.3034 2.00000 243 -1.2971 2.00000 244 -1.2884 2.00000 245 -1.2421 2.00000 246 -1.2328 2.00000 247 -1.1996 2.00000 248 -1.1655 2.00000 249 -1.1228 2.00000 250 -1.1090 2.00000 251 -1.0682 2.00000 252 -1.0621 2.00000 253 -1.0575 2.00000 254 -1.0338 2.00000 255 -0.9941 2.00000 256 -0.9876 2.00000 257 -0.9661 2.00000 258 -0.9545 2.00000 259 -0.9509 2.00000 260 -0.9345 2.00000 261 -0.9301 2.00000 262 -0.9232 2.00000 263 -0.9048 2.00000 264 -0.8951 2.00000 265 -0.8285 2.00000 266 -0.7981 2.00000 267 -0.7899 2.00000 268 -0.7369 2.00000 269 -0.7218 2.00000 270 -0.6983 2.00000 271 -0.6812 2.00000 272 -0.6538 2.00000 273 -0.6519 2.00000 274 -0.6324 2.00000 275 -0.5899 2.00000 276 -0.5655 2.00000 277 -0.5398 2.00000 278 -0.4512 2.00000 279 -0.3716 2.00000 280 -0.3409 2.00000 281 5.4938 0.00000 282 5.6921 0.00000 283 5.9041 0.00000 284 5.9063 0.00000 285 6.1149 0.00000 286 6.2014 0.00000 287 6.3725 0.00000 288 6.7632 0.00000 289 6.9571 0.00000 290 6.9584 0.00000 291 7.1458 0.00000 292 7.1566 0.00000 293 7.2191 0.00000 294 7.2314 0.00000 295 7.3427 0.00000 296 7.3739 0.00000 297 7.4432 0.00000 298 7.4458 0.00000 299 7.5672 0.00000 300 7.5783 0.00000 301 7.6527 0.00000 302 7.6576 0.00000 303 7.7228 0.00000 304 7.7804 0.00000 305 7.7822 0.00000 306 7.7827 0.00000 307 7.8658 0.00000 308 7.8874 0.00000 309 7.9081 0.00000 310 7.9491 0.00000 311 7.9760 0.00000 312 8.0036 0.00000 313 8.0209 0.00000 314 8.0713 0.00000 315 8.1237 0.00000 316 8.1444 0.00000 317 8.1543 0.00000 318 8.1916 0.00000 319 8.1987 0.00000 320 8.2495 0.00000 321 8.2671 0.00000 322 8.2919 0.00000 323 8.3394 0.00000 324 8.3783 0.00000 325 8.4038 0.00000 326 8.4102 0.00000 327 8.5009 0.00000 328 8.5336 0.00000 329 8.5478 0.00000 330 8.6652 0.00000 331 8.6800 0.00000 332 8.6919 0.00000 333 8.7095 0.00000 334 8.7416 0.00000 335 8.7464 0.00000 336 8.8173 0.00000 337 8.8232 0.00000 338 8.8313 0.00000 339 8.8868 0.00000 340 8.9422 0.00000 341 8.9579 0.00000 342 8.9666 0.00000 343 8.9941 0.00000 344 9.0373 0.00000 345 9.0531 0.00000 346 9.0707 0.00000 347 9.1329 0.00000 348 9.1816 0.00000 349 9.1993 0.00000 350 9.2067 0.00000 351 9.2433 0.00000 352 9.2493 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.130 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.130 -2.147 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.751 -0.000 -0.000 -16.504 -0.000 -0.000 -0.001 -0.001 -0.000 -16.752 0.001 -0.000 -16.506 0.001 -0.001 -0.002 -0.000 0.001 -16.753 -0.000 0.001 -16.506 -0.000 -0.000 -16.504 -0.000 -0.000 -16.254 -0.000 -0.000 -0.001 -0.001 -0.000 -16.506 0.001 -0.000 -16.256 0.001 -0.001 -0.002 -0.000 0.001 -16.506 -0.000 0.001 -16.256 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.019 -0.027 0.000 0.020 0.027 0.000 0.000 0.000 -0.001 0.001 -0.007 0.219 0.000 0.090 0.030 0.000 -0.077 -0.015 0.000 0.000 0.002 -0.000 -0.001 0.000 0.000 3.346 0.000 0.000 -1.320 0.000 0.000 0.033 0.012 0.000 0.000 0.000 -0.019 0.090 0.000 3.294 0.008 0.000 -1.289 -0.001 0.000 0.000 0.035 -0.016 -0.009 -0.027 0.030 0.000 0.008 3.230 0.000 -0.001 -1.227 0.000 0.000 -0.023 -0.012 -0.003 0.000 0.000 -1.320 0.000 0.000 1.306 0.000 0.000 -0.026 -0.011 0.000 0.000 0.000 0.020 -0.077 0.000 -1.289 -0.001 0.000 1.293 -0.007 0.000 0.000 -0.028 0.016 0.008 0.027 -0.015 0.000 -0.001 -1.227 0.000 -0.007 1.235 0.000 0.000 0.018 0.012 0.005 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.012 0.000 0.000 -0.011 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.002 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.016 -0.012 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.009 -0.003 0.000 0.008 0.005 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2986514 Edisp (eV): -12.59390 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.66021 1156.66021 1156.66021 Ewald -5218.07025 -8214.76275 -7456.78283 0.00000 0.00000 424.23882 Hartree 5989.37757 3902.31182 4284.93846 -0.00001 0.00006 286.40414 E(xc) -2509.78552 -2513.96356 -2511.93586 0.00013 0.00002 1.20557 Local -9052.97918 -4159.90932 -5146.34902 0.00173 -0.00006 -682.97534 n-local -688.32066 -696.32718 -691.11018 -0.01486 0.00035 -1.26143 augment 157.26852 169.03941 157.92640 -0.00132 0.00011 -1.19685 Kinetic 10180.22263 10371.38169 10220.60404 0.06208 -0.00022 -26.83784 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.76025 -14.45152 -13.66528 -0.00000 0.00000 0.32718 ------------------------------------------------------------------------------------- Total 0.61306 -0.02121 0.28594 0.00000 0.00000 -0.09576 in kB 0.65796 -0.02276 0.30688 0.00000 0.00000 -0.10277 external pressure = 0.31 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.86 direct lattice vectors reciprocal lattice vectors 19.704448724 0.000000000 -0.090006585 0.050770895 -0.062399769 0.004582997 9.852224362 8.012850144 -0.045003292 0.000000000 0.124799538 0.000000000 -0.853850642 0.000000000 9.459041954 0.000483105 0.000000000 0.105762561 length of vectors 19.704654290 12.699374694 9.497501545 0.080575548 0.124799538 0.105763664 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.339E-05 0.559E+02 0.131E+03 0.164E-11 -.565E+02 0.638E+00 0.000E+00 0.540E+00 0.361E-02 0.372E-06 0.344E-03 0.132E+03 -.339E-05 -.559E+02 -.131E+03 0.606E-11 0.565E+02 -.638E+00 0.000E+00 -.540E+00 -.361E-02 -.372E-06 -.344E-03 -.132E+03 -.465E-05 0.510E+02 0.131E+03 0.201E-10 -.517E+02 0.106E+01 0.000E+00 0.575E+00 0.352E-02 -.172E-06 0.552E-02 0.132E+03 0.465E-05 -.510E+02 -.131E+03 -.191E-10 0.517E+02 -.106E+01 0.000E+00 -.575E+00 -.352E-02 0.172E-06 -.552E-02 -.323E+02 -.766E+02 -.648E+02 0.318E+02 0.759E+02 0.655E+02 0.443E+00 0.618E+00 -.546E+00 0.436E-03 -.385E-03 -.107E-02 0.323E+02 -.766E+02 0.648E+02 -.318E+02 0.759E+02 -.655E+02 -.443E+00 0.618E+00 0.546E+00 -.436E-03 -.385E-03 0.107E-02 0.323E+02 0.766E+02 0.648E+02 -.318E+02 -.759E+02 -.655E+02 -.443E+00 -.618E+00 0.546E+00 -.436E-03 0.385E-03 0.107E-02 -.323E+02 0.766E+02 -.648E+02 0.318E+02 -.759E+02 0.655E+02 0.443E+00 -.618E+00 -.546E+00 0.436E-03 0.385E-03 -.107E-02 -.735E-12 -.396E-13 -.203E-11 0.376E-11 -.693E-11 -.291E-11 0.543E-27 0.000E+00 0.000E+00 0.654E-13 -.323E-13 0.140E-11 0.245E-13 0.906E-13 0.310E-13 0.525E-12 0.132E-13 0.238E-13 0.353E-26 0.000E+00 -.162E-26 0.700E-12 0.894E-13 -.916E-12 -.695E-13 -.432E-13 -.828E-14 0.328E-12 -.111E-11 -.747E-13 -.121E-26 0.000E+00 0.000E+00 -.287E-13 -.453E-13 0.174E-11 -.445E-12 -.330E-12 0.189E-11 0.399E-11 0.845E-11 -.104E-11 -.404E-27 0.000E+00 -.646E-26 0.123E-14 0.337E-12 0.169E-12 -.204E+01 0.391E+01 0.757E+01 0.199E+01 -.385E+01 -.829E+01 0.261E-01 -.261E-01 0.702E+00 0.133E-03 0.874E-03 0.574E-03 0.204E+01 0.391E+01 -.757E+01 -.199E+01 -.385E+01 0.829E+01 -.261E-01 -.261E-01 -.702E+00 -.133E-03 0.874E-03 -.574E-03 0.204E+01 -.391E+01 -.757E+01 -.199E+01 0.385E+01 0.829E+01 -.261E-01 0.261E-01 -.702E+00 -.133E-03 -.874E-03 -.574E-03 -.204E+01 -.391E+01 0.757E+01 0.199E+01 0.385E+01 -.829E+01 0.261E-01 0.261E-01 0.702E+00 0.133E-03 -.874E-03 0.574E-03 -.624E+02 -.270E+01 -.149E+01 0.615E+02 0.118E+01 0.279E+01 0.910E+00 0.156E+01 -.135E+01 0.668E-03 0.254E-03 0.700E-03 0.624E+02 -.270E+01 0.149E+01 -.615E+02 0.118E+01 -.279E+01 -.910E+00 0.156E+01 0.135E+01 -.668E-03 0.253E-03 -.700E-03 0.624E+02 0.270E+01 0.149E+01 -.615E+02 -.118E+01 -.279E+01 -.910E+00 -.156E+01 0.135E+01 -.668E-03 -.254E-03 -.700E-03 -.624E+02 0.270E+01 -.149E+01 0.615E+02 -.118E+01 0.279E+01 0.910E+00 -.156E+01 -.135E+01 0.668E-03 -.253E-03 0.700E-03 0.379E+02 0.491E+01 0.741E+01 -.401E+02 -.467E+01 -.673E+01 0.221E+01 -.259E+00 -.674E+00 -.525E-02 0.276E-02 -.306E-02 -.379E+02 0.491E+01 -.741E+01 0.401E+02 -.467E+01 0.673E+01 -.221E+01 -.259E+00 0.674E+00 0.525E-02 0.276E-02 0.306E-02 -.379E+02 -.491E+01 -.741E+01 0.401E+02 0.467E+01 0.673E+01 -.221E+01 0.259E+00 0.674E+00 0.525E-02 -.276E-02 0.306E-02 0.379E+02 -.491E+01 0.741E+01 -.401E+02 0.467E+01 -.673E+01 0.221E+01 0.259E+00 -.674E+00 -.525E-02 -.276E-02 -.306E-02 0.287E+02 -.310E-05 -.581E+02 -.292E+02 0.679E-11 0.583E+02 0.483E+00 0.542E-19 -.280E+00 0.579E-03 -.552E-07 0.476E-02 -.287E+02 0.310E-05 0.581E+02 0.292E+02 -.884E-11 -.583E+02 -.483E+00 -.542E-19 0.280E+00 -.579E-03 0.552E-07 -.476E-02 0.233E+02 -.212E-05 0.822E+02 -.235E+02 0.581E-11 -.828E+02 0.218E+00 0.000E+00 0.625E+00 -.354E-02 -.611E-07 0.230E-02 -.233E+02 0.212E-05 -.822E+02 0.235E+02 -.764E-11 0.828E+02 -.218E+00 0.000E+00 -.625E+00 0.354E-02 0.611E-07 -.230E-02 0.219E+02 -.830E+02 0.318E+02 -.221E+02 0.832E+02 -.323E+02 0.226E+00 -.177E+00 0.366E+00 0.297E-03 0.305E-04 -.282E-02 -.219E+02 -.830E+02 -.318E+02 0.221E+02 0.832E+02 0.323E+02 -.226E+00 -.177E+00 -.366E+00 -.298E-03 0.303E-04 0.282E-02 -.219E+02 0.830E+02 -.318E+02 0.221E+02 -.832E+02 0.323E+02 -.226E+00 0.177E+00 -.366E+00 -.297E-03 -.305E-04 0.282E-02 0.219E+02 0.830E+02 0.318E+02 -.221E+02 -.832E+02 -.323E+02 0.226E+00 0.177E+00 0.366E+00 0.298E-03 -.303E-04 -.282E-02 0.331E+02 -.207E+03 0.988E+02 -.431E+02 0.242E+03 -.119E+03 0.101E+02 -.349E+02 0.199E+02 0.281E-02 0.472E-02 0.136E-02 -.331E+02 -.207E+03 -.988E+02 0.431E+02 0.242E+03 0.119E+03 -.101E+02 -.349E+02 -.199E+02 -.281E-02 0.472E-02 -.136E-02 -.331E+02 0.207E+03 -.988E+02 0.431E+02 -.242E+03 0.119E+03 -.101E+02 0.349E+02 -.199E+02 -.281E-02 -.472E-02 -.136E-02 0.331E+02 0.207E+03 0.988E+02 -.431E+02 -.242E+03 -.119E+03 0.101E+02 0.349E+02 0.199E+02 0.281E-02 -.472E-02 0.136E-02 -.290E+01 0.221E+03 0.124E+03 -.634E+01 -.256E+03 -.147E+03 0.925E+01 0.348E+02 0.225E+02 0.177E-02 0.288E-02 0.714E-02 0.290E+01 0.221E+03 -.124E+03 0.634E+01 -.256E+03 0.147E+03 -.925E+01 0.348E+02 -.225E+02 -.177E-02 0.288E-02 -.714E-02 0.290E+01 -.221E+03 -.124E+03 0.634E+01 0.256E+03 0.147E+03 -.925E+01 -.348E+02 -.225E+02 -.177E-02 -.288E-02 -.714E-02 -.290E+01 -.221E+03 0.124E+03 -.634E+01 0.256E+03 -.147E+03 0.925E+01 -.348E+02 0.225E+02 0.177E-02 -.288E-02 0.714E-02 0.303E+02 -.292E+01 -.248E+03 -.449E+02 0.251E+01 0.290E+03 0.146E+02 0.387E+00 -.421E+02 0.427E-02 0.306E-02 -.692E-02 -.303E+02 -.292E+01 0.248E+03 0.449E+02 0.251E+01 -.290E+03 -.146E+02 0.387E+00 0.421E+02 -.427E-02 0.306E-02 0.692E-02 -.303E+02 0.292E+01 0.248E+03 0.449E+02 -.251E+01 -.290E+03 -.146E+02 -.387E+00 0.421E+02 -.427E-02 -.306E-02 0.692E-02 0.303E+02 0.292E+01 -.248E+03 -.449E+02 -.251E+01 0.290E+03 0.146E+02 -.387E+00 -.421E+02 0.427E-02 -.306E-02 -.692E-02 -.169E+02 -.203E+03 0.110E+03 0.885E+01 0.237E+03 -.127E+03 0.814E+01 -.339E+02 0.178E+02 0.129E-02 -.105E-02 0.220E-02 0.169E+02 -.203E+03 -.110E+03 -.885E+01 0.237E+03 0.127E+03 -.814E+01 -.339E+02 -.178E+02 -.129E-02 -.105E-02 -.220E-02 0.169E+02 0.203E+03 -.110E+03 -.885E+01 -.237E+03 0.127E+03 -.814E+01 0.339E+02 -.178E+02 -.129E-02 0.105E-02 -.220E-02 -.169E+02 0.203E+03 0.110E+03 0.885E+01 -.237E+03 -.127E+03 0.814E+01 0.339E+02 0.178E+02 0.129E-02 0.105E-02 0.220E-02 0.251E+02 0.198E+03 0.108E+03 -.360E+02 -.232E+03 -.127E+03 0.110E+02 0.341E+02 0.182E+02 0.257E-02 -.404E-03 0.330E-02 -.251E+02 0.198E+03 -.108E+03 0.360E+02 -.232E+03 0.127E+03 -.110E+02 0.341E+02 -.182E+02 -.257E-02 -.403E-03 -.330E-02 -.251E+02 -.198E+03 -.108E+03 0.360E+02 0.232E+03 0.127E+03 -.110E+02 -.341E+02 -.182E+02 -.257E-02 0.404E-03 -.330E-02 0.251E+02 -.198E+03 0.108E+03 -.360E+02 0.232E+03 -.127E+03 0.110E+02 -.341E+02 0.182E+02 0.257E-02 0.403E-03 0.330E-02 0.381E+02 0.111E+01 -.212E+03 -.496E+02 0.633E+00 0.250E+03 0.115E+02 -.175E+01 -.379E+02 0.508E-02 0.190E-02 0.245E-02 -.381E+02 0.111E+01 0.212E+03 0.496E+02 0.633E+00 -.250E+03 -.115E+02 -.175E+01 0.379E+02 -.508E-02 0.190E-02 -.245E-02 -.381E+02 -.111E+01 0.212E+03 0.496E+02 -.633E+00 -.250E+03 -.115E+02 0.175E+01 0.379E+02 -.508E-02 -.190E-02 -.245E-02 0.381E+02 -.111E+01 -.212E+03 -.496E+02 -.633E+00 0.250E+03 0.115E+02 0.175E+01 -.379E+02 0.508E-02 -.190E-02 0.245E-02 -.251E+03 -.478E+02 -.901E+01 0.292E+03 0.541E+02 0.123E+02 -.408E+02 -.628E+01 -.330E+01 -.353E-02 -.729E-03 0.379E-03 0.251E+03 -.478E+02 0.901E+01 -.292E+03 0.541E+02 -.123E+02 0.408E+02 -.628E+01 0.330E+01 0.353E-02 -.729E-03 -.379E-03 0.251E+03 0.478E+02 0.901E+01 -.292E+03 -.541E+02 -.123E+02 0.408E+02 0.628E+01 0.330E+01 0.353E-02 0.729E-03 -.379E-03 -.251E+03 0.478E+02 -.901E+01 0.292E+03 -.541E+02 0.123E+02 -.408E+02 0.628E+01 -.330E+01 -.353E-02 0.729E-03 0.379E-03 -.265E+03 0.183E+02 0.191E+01 0.312E+03 -.191E+02 -.123E+01 -.468E+02 0.755E+00 -.707E+00 0.156E-02 0.883E-03 0.219E-02 0.265E+03 0.183E+02 -.191E+01 -.312E+03 -.191E+02 0.123E+01 0.468E+02 0.755E+00 0.707E+00 -.156E-02 0.883E-03 -.219E-02 0.265E+03 -.183E+02 -.191E+01 -.312E+03 0.191E+02 0.123E+01 0.468E+02 -.755E+00 0.707E+00 -.156E-02 -.883E-03 -.219E-02 -.265E+03 -.183E+02 0.191E+01 0.312E+03 0.191E+02 -.123E+01 -.468E+02 -.755E+00 -.707E+00 0.156E-02 -.883E-03 0.219E-02 0.309E+01 0.142E-04 -.115E+03 -.160E+02 0.669E-11 0.808E+02 0.129E+02 0.000E+00 0.341E+02 0.284E-03 -.139E-06 0.580E-02 -.309E+01 -.142E-04 0.115E+03 0.160E+02 -.705E-11 -.808E+02 -.129E+02 0.000E+00 -.341E+02 -.284E-03 0.139E-06 -.580E-02 0.366E+01 0.432E-05 -.118E+03 -.947E+01 0.496E-11 0.850E+02 0.580E+01 0.000E+00 0.326E+02 0.118E-02 0.553E-07 -.297E-03 -.366E+01 -.432E-05 0.118E+03 0.947E+01 -.107E-10 -.850E+02 -.580E+01 0.000E+00 -.326E+02 -.118E-02 -.553E-07 0.297E-03 0.224E+02 0.563E+02 0.171E+01 -.262E+02 -.242E+02 -.128E+02 0.375E+01 -.320E+02 0.111E+02 0.187E-02 -.187E-02 0.113E-02 -.224E+02 0.563E+02 -.171E+01 0.262E+02 -.242E+02 0.128E+02 -.375E+01 -.320E+02 -.111E+02 -.187E-02 -.187E-02 -.113E-02 -.224E+02 -.563E+02 -.171E+01 0.262E+02 0.242E+02 0.128E+02 -.375E+01 0.320E+02 -.111E+02 -.187E-02 0.187E-02 -.113E-02 0.224E+02 -.563E+02 0.171E+01 -.262E+02 0.242E+02 -.128E+02 0.375E+01 0.320E+02 0.111E+02 0.187E-02 0.187E-02 0.113E-02 0.167E+02 -.103E+03 0.160E+03 -.508E+02 0.954E+02 -.179E+03 0.342E+02 0.769E+01 0.195E+02 0.855E-03 0.386E-03 -.218E-03 -.167E+02 -.103E+03 -.160E+03 0.508E+02 0.954E+02 0.179E+03 -.342E+02 0.769E+01 -.195E+02 -.856E-03 0.386E-03 0.218E-03 -.167E+02 0.103E+03 -.160E+03 0.508E+02 -.954E+02 0.179E+03 -.342E+02 -.769E+01 -.195E+02 -.855E-03 -.386E-03 0.218E-03 0.167E+02 0.103E+03 0.160E+03 -.508E+02 -.954E+02 -.179E+03 0.342E+02 -.769E+01 0.195E+02 0.856E-03 -.386E-03 -.218E-03 0.236E+02 0.144E+03 0.330E+02 -.589E+02 -.137E+03 -.213E+02 0.353E+02 -.747E+01 -.117E+02 0.714E-02 0.576E-02 -.973E-02 -.236E+02 0.144E+03 -.330E+02 0.589E+02 -.137E+03 0.213E+02 -.353E+02 -.747E+01 0.117E+02 -.714E-02 0.576E-02 0.973E-02 -.236E+02 -.144E+03 -.330E+02 0.589E+02 0.137E+03 0.213E+02 -.353E+02 0.747E+01 0.117E+02 -.714E-02 -.576E-02 0.973E-02 0.236E+02 -.144E+03 0.330E+02 -.589E+02 0.137E+03 -.213E+02 0.353E+02 0.747E+01 -.117E+02 0.714E-02 -.576E-02 -.973E-02 -.181E+02 0.365E+02 -.285E+02 0.390E+02 -.143E+02 0.407E+02 -.208E+02 -.223E+02 -.122E+02 0.116E-02 -.677E-03 0.959E-03 0.181E+02 0.365E+02 0.285E+02 -.390E+02 -.143E+02 -.407E+02 0.208E+02 -.223E+02 0.122E+02 -.116E-02 -.677E-03 -.959E-03 0.181E+02 -.365E+02 0.285E+02 -.390E+02 0.143E+02 -.407E+02 0.208E+02 0.223E+02 0.122E+02 -.116E-02 0.677E-03 -.959E-03 -.181E+02 -.365E+02 -.285E+02 0.390E+02 0.143E+02 0.407E+02 -.208E+02 0.223E+02 -.122E+02 0.116E-02 0.677E-03 0.959E-03 0.291E+02 0.160E-04 -.533E+02 -.576E+02 -.522E-12 0.307E+02 0.285E+02 -.271E-19 0.226E+02 0.444E-02 0.216E-06 -.210E-02 -.291E+02 -.160E-04 0.533E+02 0.576E+02 0.202E-11 -.307E+02 -.285E+02 0.271E-19 -.226E+02 -.444E-02 -.216E-06 0.210E-02 -.702E+02 0.747E-05 -.396E+02 0.782E+02 0.110E-11 0.415E+02 -.787E+01 0.212E-21 -.179E+01 0.863E-03 -.497E-07 0.714E-03 0.702E+02 -.747E-05 0.396E+02 -.782E+02 -.117E-11 -.415E+02 0.787E+01 -.212E-21 0.179E+01 -.863E-03 0.497E-07 -.714E-03 0.364E+02 0.202E-05 -.884E+02 -.408E+02 0.165E-11 0.956E+02 0.443E+01 0.000E+00 -.724E+01 0.346E-03 -.606E-07 0.757E-03 -.364E+02 -.202E-05 0.884E+02 0.408E+02 -.175E-11 -.956E+02 -.443E+01 0.000E+00 0.724E+01 -.346E-03 0.606E-07 -.757E-03 -.542E+02 0.653E-05 -.382E+02 0.611E+02 0.877E-12 0.408E+02 -.691E+01 0.000E+00 -.250E+01 -.545E-04 0.197E-07 -.689E-04 0.542E+02 -.653E-05 0.382E+02 -.611E+02 -.792E-12 -.408E+02 0.691E+01 0.000E+00 0.250E+01 0.545E-04 -.197E-07 0.689E-04 0.457E+02 0.362E-07 -.923E+02 -.507E+02 0.177E-11 0.992E+02 0.495E+01 0.000E+00 -.683E+01 0.128E-03 0.492E-08 0.772E-04 -.457E+02 -.362E-07 0.923E+02 0.507E+02 -.223E-11 -.992E+02 -.495E+01 0.000E+00 0.683E+01 -.128E-03 -.492E-08 -.772E-04 -.365E+02 0.275E+02 -.485E+02 0.410E+02 -.294E+02 0.538E+02 -.444E+01 0.190E+01 -.515E+01 0.188E-04 -.187E-04 0.292E-04 0.365E+02 0.275E+02 0.485E+02 -.410E+02 -.294E+02 -.538E+02 0.444E+01 0.190E+01 0.515E+01 -.188E-04 -.187E-04 -.292E-04 0.365E+02 -.275E+02 0.485E+02 -.410E+02 0.294E+02 -.538E+02 0.444E+01 -.190E+01 0.515E+01 -.188E-04 0.187E-04 -.292E-04 -.365E+02 -.275E+02 -.485E+02 0.410E+02 0.294E+02 0.538E+02 -.444E+01 -.190E+01 -.515E+01 0.188E-04 0.187E-04 0.292E-04 0.424E+02 0.663E+02 0.175E+02 -.469E+02 -.725E+02 -.191E+02 0.447E+01 0.615E+01 0.158E+01 0.167E-03 -.238E-03 -.170E-03 -.424E+02 0.663E+02 -.175E+02 0.469E+02 -.725E+02 0.191E+02 -.447E+01 0.615E+01 -.158E+01 -.167E-03 -.238E-03 0.170E-03 -.424E+02 -.663E+02 -.175E+02 0.469E+02 0.725E+02 0.191E+02 -.447E+01 -.615E+01 -.158E+01 -.167E-03 0.238E-03 0.170E-03 0.424E+02 -.663E+02 0.175E+02 -.469E+02 0.725E+02 -.191E+02 0.447E+01 -.615E+01 0.158E+01 0.167E-03 0.238E-03 -.170E-03 -.628E+02 -.196E+02 0.449E+02 0.699E+02 0.194E+02 -.483E+02 -.702E+01 0.157E+00 0.332E+01 0.392E-03 0.429E-03 -.201E-03 0.628E+02 -.196E+02 -.449E+02 -.699E+02 0.194E+02 0.483E+02 0.702E+01 0.157E+00 -.332E+01 -.392E-03 0.428E-03 0.201E-03 0.628E+02 0.196E+02 -.449E+02 -.699E+02 -.194E+02 0.483E+02 0.702E+01 -.157E+00 -.332E+01 -.392E-03 -.429E-03 0.201E-03 -.628E+02 0.196E+02 0.449E+02 0.699E+02 -.194E+02 -.483E+02 -.702E+01 -.157E+00 0.332E+01 0.392E-03 -.428E-03 -.201E-03 -.164E+02 -.456E+02 -.233E+02 0.174E+02 0.492E+02 0.302E+02 -.981E+00 -.360E+01 -.691E+01 0.898E-04 0.369E-03 0.260E-03 0.164E+02 -.456E+02 0.233E+02 -.174E+02 0.492E+02 -.302E+02 0.981E+00 -.360E+01 0.691E+01 -.899E-04 0.369E-03 -.260E-03 0.164E+02 0.456E+02 0.233E+02 -.174E+02 -.492E+02 -.302E+02 0.981E+00 0.360E+01 0.691E+01 -.898E-04 -.369E-03 -.260E-03 -.164E+02 0.456E+02 -.233E+02 0.174E+02 -.492E+02 0.302E+02 -.981E+00 0.360E+01 -.691E+01 0.899E-04 -.369E-03 0.260E-03 -.355E+02 0.157E+02 0.597E+02 0.389E+02 -.133E+02 -.667E+02 -.338E+01 -.248E+01 0.697E+01 0.543E-03 0.177E-03 -.602E-03 0.355E+02 0.157E+02 -.597E+02 -.389E+02 -.133E+02 0.667E+02 0.338E+01 -.248E+01 -.697E+01 -.543E-03 0.177E-03 0.602E-03 0.355E+02 -.157E+02 -.597E+02 -.389E+02 0.133E+02 0.667E+02 0.338E+01 0.248E+01 -.697E+01 -.543E-03 -.177E-03 0.602E-03 -.355E+02 -.157E+02 0.597E+02 0.389E+02 0.133E+02 -.667E+02 -.338E+01 0.248E+01 0.697E+01 0.543E-03 -.177E-03 -.602E-03 -.453E+02 0.653E+02 -.154E+02 0.502E+02 -.710E+02 0.188E+02 -.482E+01 0.562E+01 -.342E+01 0.123E-02 -.688E-03 -.397E-03 0.453E+02 0.653E+02 0.154E+02 -.502E+02 -.710E+02 -.188E+02 0.482E+01 0.562E+01 0.342E+01 -.123E-02 -.688E-03 0.397E-03 0.453E+02 -.653E+02 0.154E+02 -.502E+02 0.710E+02 -.188E+02 0.482E+01 -.562E+01 0.342E+01 -.123E-02 0.688E-03 0.397E-03 -.453E+02 -.653E+02 -.154E+02 0.502E+02 0.710E+02 0.188E+02 -.482E+01 -.562E+01 -.342E+01 0.123E-02 0.688E-03 -.397E-03 -.106E+01 0.806E+02 -.529E+01 0.161E+01 -.882E+02 0.497E+01 -.581E+00 0.765E+01 0.301E+00 0.284E-03 -.306E-03 0.177E-03 0.106E+01 0.806E+02 0.529E+01 -.161E+01 -.882E+02 -.497E+01 0.581E+00 0.765E+01 -.301E+00 -.284E-03 -.306E-03 -.177E-03 0.106E+01 -.806E+02 0.529E+01 -.161E+01 0.882E+02 -.497E+01 0.581E+00 -.765E+01 -.301E+00 -.284E-03 0.306E-03 -.177E-03 -.106E+01 -.806E+02 -.529E+01 0.161E+01 0.882E+02 0.497E+01 -.581E+00 -.765E+01 0.301E+00 0.284E-03 0.306E-03 0.177E-03 0.432E+02 -.102E+02 0.221E+02 -.498E+02 0.118E+02 -.261E+02 0.649E+01 -.168E+01 0.397E+01 0.512E-03 -.792E-04 0.155E-03 -.432E+02 -.102E+02 -.221E+02 0.498E+02 0.118E+02 0.261E+02 -.649E+01 -.168E+01 -.397E+01 -.512E-03 -.792E-04 -.155E-03 -.432E+02 0.102E+02 -.221E+02 0.498E+02 -.118E+02 0.261E+02 -.649E+01 0.168E+01 -.397E+01 -.512E-03 0.792E-04 -.155E-03 0.432E+02 0.102E+02 0.221E+02 -.498E+02 -.118E+02 -.261E+02 0.649E+01 0.168E+01 0.397E+01 0.512E-03 0.792E-04 0.155E-03 -.589E+02 0.311E-05 0.179E+02 0.659E+02 -.709E-12 -.205E+02 -.690E+01 0.000E+00 0.265E+01 0.204E-03 0.384E-07 -.127E-03 0.589E+02 -.311E-05 -.179E+02 -.659E+02 0.781E-12 0.205E+02 0.690E+01 0.000E+00 -.265E+01 -.204E-03 -.384E-07 0.127E-03 0.121E+02 0.164E-05 -.804E+02 -.125E+02 0.102E-12 0.886E+02 0.325E+00 0.000E+00 -.813E+01 0.164E-03 0.639E-08 0.357E-03 -.121E+02 -.164E-05 0.804E+02 0.125E+02 0.719E-12 -.886E+02 -.325E+00 0.000E+00 0.813E+01 -.164E-03 -.639E-08 -.357E-03 ----------------------------------------------------------------------------------------------- -.737E-10 -.149E-09 -.840E-10 -.266E-13 0.608E-13 0.384E-12 0.426E-13 0.711E-14 -.533E-14 -.101E-13 0.112E-10 0.141E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35053 0.00000 3.86423 0.014038 -0.000000 -0.002131 5.50007 0.00000 5.50480 -0.014038 -0.000000 0.002131 2.98538 0.00000 8.93901 -0.012685 -0.000000 0.005938 15.86522 0.00000 0.43003 0.012685 -0.000000 -0.005938 22.83409 4.92999 7.85694 -0.007691 0.004499 -0.005233 15.72096 4.92999 1.42209 0.007691 0.004499 0.005233 5.86874 3.08286 1.46710 0.007691 -0.004499 0.005233 12.98186 3.08286 7.90194 -0.007691 -0.004499 -0.005233 9.42530 0.00000 4.68452 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.49919 4.00643 4.70702 -0.000000 -0.000000 0.000000 14.35141 4.00643 4.66202 -0.000000 -0.000000 0.000000 19.51934 3.99706 2.19910 -0.025039 0.005594 0.008255 19.03570 3.99706 7.07993 0.025039 0.005594 -0.008255 9.18348 4.01579 7.12494 0.025039 -0.005594 -0.008255 9.66712 4.01579 2.24410 -0.025039 -0.005594 0.008255 21.15548 5.29979 4.80734 -0.010933 0.035607 -0.036494 17.39957 5.29979 4.47169 0.010933 0.035607 0.036494 7.54734 2.71306 4.51669 0.010933 -0.035607 0.036494 11.30325 2.71306 4.85234 -0.010933 -0.035607 -0.036494 16.91353 2.72860 9.23948 0.068497 -0.023023 0.008338 21.64152 2.72860 0.03955 -0.068497 -0.023023 -0.008338 11.78929 5.28425 0.08456 -0.068497 0.023023 -0.008338 7.06130 5.28425 9.28448 0.068497 0.023023 0.008338 3.76468 0.00000 2.71328 -0.001826 -0.000000 -0.004949 15.08592 0.00000 6.65576 0.001826 -0.000000 0.004949 2.19476 0.00000 5.94882 -0.041181 -0.000000 -0.013796 16.65584 0.00000 3.42021 0.041181 -0.000000 0.013796 23.19449 6.24309 1.14099 0.009290 -0.006937 -0.000309 15.36056 6.24309 8.13804 -0.009290 -0.006937 0.000309 5.50834 1.76976 8.18304 -0.009290 0.006937 0.000309 13.34226 1.76976 1.18599 0.009290 0.006937 -0.000309 20.30954 3.83925 8.63013 0.013488 -0.030023 0.040858 18.24550 3.83925 0.64889 -0.013488 -0.030023 -0.040858 8.39328 4.17360 0.69390 -0.013488 0.030023 -0.040858 10.45732 4.17360 8.67514 0.013488 0.030023 0.040858 20.72273 4.16763 3.94757 -0.016780 -0.017998 -0.000748 17.83231 4.16763 5.33146 0.016780 -0.017998 0.000748 7.98009 3.84522 5.37646 0.016780 0.017998 0.000748 10.87051 3.84522 3.99257 -0.016780 0.017998 -0.000748 20.58517 5.15429 6.15636 -0.016708 -0.007951 0.045347 17.96987 5.15429 3.12267 0.016708 -0.007951 -0.045347 8.11765 2.85856 3.16768 0.016708 0.007951 -0.045347 10.73295 2.85856 6.20136 -0.016708 0.007951 0.045347 20.71673 6.59479 4.18443 -0.001689 0.012770 -0.022894 17.83832 6.59479 5.09460 0.001689 0.012770 0.022894 7.98609 1.41806 5.13961 0.001689 -0.012770 0.022894 10.86451 1.41806 4.22943 -0.001689 -0.012770 -0.022894 20.28084 1.42822 8.96357 0.010434 0.063870 0.030320 18.27421 1.42822 0.31546 -0.010434 0.063870 -0.030320 8.42199 6.58463 0.36047 -0.010434 -0.063870 -0.030320 10.42861 6.58463 9.00857 0.010434 -0.063870 0.030320 21.12167 2.95693 1.42855 0.013283 -0.007682 -0.022097 17.43337 2.95693 7.85048 -0.013283 -0.007682 0.022097 7.58115 5.05592 7.89548 -0.013283 0.007682 0.022097 11.26945 5.05592 1.47355 0.013283 0.007682 -0.022097 22.64112 5.36027 4.89172 0.040182 -0.013314 0.002323 15.91392 5.36027 4.38731 -0.040182 -0.013314 -0.002323 6.06170 2.65258 4.43231 -0.040182 0.013314 -0.002323 12.78890 2.65258 4.93672 0.040182 0.013314 0.002323 3.40916 2.69953 0.14497 0.024092 0.003401 -0.001552 15.44144 2.69953 9.22407 -0.024092 0.003401 0.001552 25.29366 5.31332 9.17906 -0.024092 -0.003401 0.001552 13.26138 5.31332 0.09997 0.024092 -0.003401 -0.001552 0.61543 0.00000 2.00051 -0.040665 -0.000000 -0.060057 18.23517 0.00000 7.36853 0.040665 -0.000000 0.060057 9.97565 0.00000 6.64432 -0.001141 -0.000000 -0.021988 8.87495 0.00000 2.72472 0.001141 -0.000000 0.021988 3.63797 2.74452 6.10800 -0.002952 0.049328 -0.025876 15.21263 2.74452 3.26104 0.002952 0.049328 0.025876 25.06486 5.26833 3.21603 0.002952 -0.049328 0.025876 13.49019 5.26833 6.06300 -0.002952 -0.049328 -0.025876 20.22829 5.83192 1.56366 -0.032211 -0.004698 0.002915 18.32676 5.83192 7.71537 0.032211 -0.004698 -0.002915 8.47453 2.18093 7.76037 0.032211 0.004698 -0.002915 10.37607 2.18093 1.60866 -0.032211 0.004698 0.002915 19.79867 2.36691 6.04271 0.027128 0.004440 -0.026430 18.75638 2.36691 3.23631 -0.027128 0.004440 0.026430 8.90415 5.64594 3.28132 -0.027128 -0.004440 0.026430 9.94645 5.64594 6.08772 0.027128 -0.004440 -0.026430 3.58504 3.01149 3.18483 0.019410 -0.034291 0.020363 15.26556 3.01149 6.18421 -0.019410 -0.034291 -0.020363 25.11779 5.00136 6.13920 -0.019410 0.034291 -0.020363 13.43726 5.00136 3.13983 0.019410 0.034291 0.020363 12.32097 0.00000 7.79289 -0.012072 -0.000000 0.010797 6.52962 0.00000 1.57614 0.012072 -0.000000 -0.010797 1.56796 0.00000 2.23670 0.042109 -0.000000 0.027843 17.28264 0.00000 7.13234 -0.042109 -0.000000 -0.027843 0.12217 0.00000 2.83591 -0.044846 -0.000000 0.011531 18.72843 0.00000 6.53312 0.044846 -0.000000 -0.011531 10.90967 0.00000 6.99954 -0.005613 -0.000000 -0.005925 7.94093 0.00000 2.36950 0.005613 -0.000000 0.005925 9.41070 0.00000 7.43515 -0.000859 -0.000000 0.004156 9.43990 0.00000 1.93388 0.000859 -0.000000 -0.004156 4.26541 2.45158 6.83724 0.017618 -0.026062 0.042128 14.58519 2.45158 2.53180 -0.017618 -0.026062 -0.042128 24.43742 5.56127 2.48680 -0.017618 0.026062 -0.042128 14.11763 5.56127 6.79223 0.017618 0.026062 0.042128 3.08153 1.95054 5.91590 -0.025145 -0.034631 -0.010823 15.76907 1.95054 3.45313 0.025145 -0.034631 0.010823 25.62129 6.06231 3.40813 0.025145 0.034631 0.010823 12.93375 6.06231 5.87090 -0.025145 0.034631 -0.010823 21.13347 5.81560 1.16314 0.014391 -0.019817 -0.027871 17.42158 5.81560 8.11589 -0.014391 -0.019817 0.027871 7.56936 2.19725 8.16089 -0.014391 0.019817 0.027871 11.28124 2.19725 1.20815 0.014391 0.019817 -0.027871 20.37407 6.28226 2.43118 0.004351 -0.013481 -0.010048 18.18098 6.28226 6.84785 -0.004351 -0.013481 0.010048 8.32875 1.73059 6.89286 -0.004351 0.013481 0.010048 10.52184 1.73059 2.47618 0.004351 0.013481 -0.010048 20.22665 2.65720 5.20701 0.008356 -0.001448 -0.001373 18.32839 2.65720 4.07202 -0.008356 -0.001448 0.001373 8.47617 5.35565 4.11702 -0.008356 0.001448 0.001373 10.37443 5.35565 5.25201 0.008356 0.001448 -0.001373 20.39559 1.69774 6.43962 -0.001036 -0.031192 0.007909 18.15946 1.69774 2.83941 0.001036 -0.031192 -0.007909 8.30723 6.31511 2.88441 0.001036 0.031192 -0.007909 10.54337 6.31511 6.48463 -0.001036 0.031192 0.007909 3.65227 2.02448 3.14014 -0.003597 0.004702 -0.000505 15.19833 2.02448 6.22890 0.003597 0.004702 0.000505 25.05055 5.98837 6.18390 0.003597 -0.004702 0.000505 13.50450 5.98837 3.09513 -0.003597 -0.004702 -0.000505 22.46194 3.21265 2.58791 -0.015311 0.003523 0.001948 16.09311 3.21265 6.69112 0.015311 0.003523 -0.001948 6.24089 4.80020 6.73612 0.015311 -0.003523 -0.001948 12.60971 4.80020 2.63291 -0.015311 -0.003523 0.001948 13.26083 0.00000 7.46647 0.001964 -0.000000 0.028337 5.58977 0.00000 1.90256 -0.001964 -0.000000 -0.028337 12.31304 0.00000 8.77360 -0.018329 -0.000000 0.036164 6.53755 0.00000 0.59543 0.018329 -0.000000 -0.036164 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2906928646 eV energy without entropy= -689.2906928646 energy(sigma->0) = -689.29069286 d Force = 0.8044281E-03[-0.212E-04, 0.163E-02] d Energy = 0.8660033E-03-0.616E-04 d Force =-0.5242841E+01[-0.525E+01,-0.524E+01] d Ewald =-0.6603954E+01 0.136E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.2814525E-02 (-0.2222817E-01) number of electron 559.9999998 magnetization augmentation part 35.1297765 magnetization free energy = -0.676699607737E+03 energy without entropy= -0.676699607737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3775204E-03 (-0.5126885E-03) number of electron 559.9999998 magnetization augmentation part 35.1252697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9502 0.9502 free energy = -0.676699985257E+03 energy without entropy= -0.676699985257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2872280E-04 (-0.1022624E-04) number of electron 559.9999998 magnetization augmentation part 35.1247508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 1.0594 1.7626 free energy = -0.676699956534E+03 energy without entropy= -0.676699956534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8362018E-05 (-0.6791363E-05) number of electron 559.9999998 magnetization augmentation part 35.1247508 magnetization free energy = -0.676699948172E+03 energy without entropy= -0.676699948172E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3608 2 -35.3608 3 -34.8607 4 -34.8607 5 -34.8172 6 -34.8172 7 -34.8172 8 -34.8172 9 -38.9932 10 -38.7983 11 -38.9018 12 -38.9018 13 -38.8567 14 -38.8567 15 -38.8567 16 -38.8567 17 -95.1044 18 -95.1044 19 -95.1044 20 -95.1044 21 -94.6275 22 -94.6275 23 -94.6275 24 -94.6275 25 -93.7993 26 -93.7993 27 -93.4334 28 -93.4334 29 -93.1341 30 -93.1341 31 -93.1341 32 -93.1341 33 -74.2277 34 -74.2277 35 -74.2277 36 -74.2277 37 -74.6619 38 -74.6619 39 -74.6619 40 -74.6619 41 -74.5548 42 -74.5548 43 -74.5548 44 -74.5548 45 -74.7942 46 -74.7942 47 -74.7942 48 -74.7942 49 -74.2559 50 -74.2560 51 -74.2559 52 -74.2560 53 -74.3221 54 -74.3221 55 -74.3221 56 -74.3221 57 -74.6844 58 -74.6844 59 -74.6844 60 -74.6844 61 -73.9822 62 -73.9822 63 -73.9822 64 -73.9822 65 -74.9685 66 -74.9685 67 -74.7762 68 -74.7762 69 -75.0587 70 -75.0587 71 -75.0587 72 -75.0587 73 -74.6615 74 -74.6616 75 -74.6615 76 -74.6616 77 -75.1770 78 -75.1770 79 -75.1770 80 -75.1770 81 -74.9464 82 -74.9464 83 -74.9464 84 -74.9464 85 -75.0443 86 -75.0443 87 -38.5068 88 -38.5068 89 -38.9328 90 -38.9328 91 -37.9310 92 -37.9310 93 -38.8302 94 -38.8302 95 -38.1690 96 -38.1689 97 -38.1690 98 -38.1689 99 -38.5962 100 -38.5962 101 -38.5962 102 -38.5962 103 -38.0218 104 -38.0218 105 -38.0218 106 -38.0218 107 -38.3111 108 -38.3112 109 -38.3111 110 -38.3112 111 -38.7492 112 -38.7491 113 -38.7492 114 -38.7491 115 -38.7412 116 -38.7412 117 -38.7412 118 -38.7412 119 -38.4461 120 -38.4461 121 -38.4461 122 -38.4461 123 -38.1943 124 -38.1943 125 -38.1943 126 -38.1943 127 -38.4884 128 -38.4884 129 -38.7336 130 -38.7336 E-fermi : -0.0676 XC(G=0): -8.6433 alpha+bet : -7.8907 Fermi energy: -0.0675682607 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0834 2.00000 2 -28.0834 2.00000 3 -27.6071 2.00000 4 -27.6069 2.00000 5 -27.5570 2.00000 6 -27.5568 2.00000 7 -27.5501 2.00000 8 -27.5501 2.00000 9 -23.5690 2.00000 10 -23.5592 2.00000 11 -23.4958 2.00000 12 -23.4924 2.00000 13 -23.0536 2.00000 14 -23.0484 2.00000 15 -22.9977 2.00000 16 -22.9930 2.00000 17 -19.9775 2.00000 18 -19.9606 2.00000 19 -19.8560 2.00000 20 -19.8457 2.00000 21 -19.8168 2.00000 22 -19.8025 2.00000 23 -19.8019 2.00000 24 -19.7912 2.00000 25 -19.6796 2.00000 26 -19.6768 2.00000 27 -19.6544 2.00000 28 -19.6458 2.00000 29 -19.6369 2.00000 30 -19.6207 2.00000 31 -19.5815 2.00000 32 -19.5800 2.00000 33 -19.5667 2.00000 34 -19.5614 2.00000 35 -19.5385 2.00000 36 -19.4971 2.00000 37 -19.3719 2.00000 38 -19.3542 2.00000 39 -19.3181 2.00000 40 -19.3131 2.00000 41 -19.2995 2.00000 42 -19.2968 2.00000 43 -19.2542 2.00000 44 -19.2469 2.00000 45 -19.2377 2.00000 46 -19.2196 2.00000 47 -19.1917 2.00000 48 -19.1881 2.00000 49 -19.1377 2.00000 50 -19.1261 2.00000 51 -18.9082 2.00000 52 -18.8662 2.00000 53 -18.8513 2.00000 54 -18.8372 2.00000 55 -18.8236 2.00000 56 -18.8071 2.00000 57 -18.7895 2.00000 58 -18.7882 2.00000 59 -18.7587 2.00000 60 -18.7452 2.00000 61 -18.7077 2.00000 62 -18.6888 2.00000 63 -13.4756 2.00000 64 -13.4743 2.00000 65 -13.0409 2.00000 66 -13.0396 2.00000 67 -12.9092 2.00000 68 -12.9064 2.00000 69 -12.7680 2.00000 70 -12.7655 2.00000 71 -11.6009 2.00000 72 -11.6006 2.00000 73 -11.5861 2.00000 74 -11.5838 2.00000 75 -11.5506 2.00000 76 -11.5504 2.00000 77 -11.1649 2.00000 78 -11.1550 2.00000 79 -11.1520 2.00000 80 -11.1418 2.00000 81 -11.1289 2.00000 82 -11.1233 2.00000 83 -11.1175 2.00000 84 -11.1086 2.00000 85 -11.1003 2.00000 86 -11.0941 2.00000 87 -11.0773 2.00000 88 -11.0733 2.00000 89 -11.0511 2.00000 90 -11.0485 2.00000 91 -11.0482 2.00000 92 -11.0455 2.00000 93 -11.0363 2.00000 94 -11.0348 2.00000 95 -9.5798 2.00000 96 -9.3948 2.00000 97 -9.3455 2.00000 98 -9.1707 2.00000 99 -8.9964 2.00000 100 -8.7609 2.00000 101 -8.7545 2.00000 102 -8.6314 2.00000 103 -8.0934 2.00000 104 -8.0066 2.00000 105 -7.7831 2.00000 106 -7.7691 2.00000 107 -7.7518 2.00000 108 -7.7391 2.00000 109 -7.6780 2.00000 110 -7.6642 2.00000 111 -7.5596 2.00000 112 -7.5517 2.00000 113 -7.5261 2.00000 114 -7.4885 2.00000 115 -7.4882 2.00000 116 -7.4524 2.00000 117 -7.4425 2.00000 118 -7.4209 2.00000 119 -7.3977 2.00000 120 -7.2909 2.00000 121 -7.2772 2.00000 122 -7.2380 2.00000 123 -7.1537 2.00000 124 -7.1198 2.00000 125 -7.0605 2.00000 126 -7.0091 2.00000 127 -6.9820 2.00000 128 -6.8376 2.00000 129 -6.8358 2.00000 130 -6.7331 2.00000 131 -6.6859 2.00000 132 -6.6809 2.00000 133 -6.6676 2.00000 134 -6.6159 2.00000 135 -6.5691 2.00000 136 -6.5565 2.00000 137 -6.4164 2.00000 138 -6.3607 2.00000 139 -6.2750 2.00000 140 -6.2629 2.00000 141 -6.2382 2.00000 142 -6.1266 2.00000 143 -6.1157 2.00000 144 -6.1079 2.00000 145 -5.9082 2.00000 146 -5.8986 2.00000 147 -5.7275 2.00000 148 -5.6853 2.00000 149 -5.4347 2.00000 150 -5.3949 2.00000 151 -5.2272 2.00000 152 -5.1982 2.00000 153 -5.0247 2.00000 154 -4.9437 2.00000 155 -4.9352 2.00000 156 -4.7994 2.00000 157 -4.7852 2.00000 158 -4.7540 2.00000 159 -4.6554 2.00000 160 -4.6389 2.00000 161 -4.6072 2.00000 162 -4.5548 2.00000 163 -4.5168 2.00000 164 -4.4871 2.00000 165 -4.3617 2.00000 166 -4.3494 2.00000 167 -4.1695 2.00000 168 -4.1502 2.00000 169 -3.9038 2.00000 170 -3.7971 2.00000 171 -3.7964 2.00000 172 -3.7781 2.00000 173 -3.7059 2.00000 174 -3.6737 2.00000 175 -3.6082 2.00000 176 -3.5568 2.00000 177 -3.4959 2.00000 178 -3.4671 2.00000 179 -3.4578 2.00000 180 -3.3939 2.00000 181 -3.3326 2.00000 182 -3.2814 2.00000 183 -3.2621 2.00000 184 -3.2481 2.00000 185 -3.2311 2.00000 186 -3.2274 2.00000 187 -3.1797 2.00000 188 -3.1733 2.00000 189 -3.1055 2.00000 190 -3.1024 2.00000 191 -3.0972 2.00000 192 -3.0160 2.00000 193 -2.9631 2.00000 194 -2.9588 2.00000 195 -2.8968 2.00000 196 -2.8597 2.00000 197 -2.8407 2.00000 198 -2.8248 2.00000 199 -2.7846 2.00000 200 -2.7468 2.00000 201 -2.7435 2.00000 202 -2.7229 2.00000 203 -2.5661 2.00000 204 -2.5275 2.00000 205 -2.5268 2.00000 206 -2.4902 2.00000 207 -2.4897 2.00000 208 -2.4770 2.00000 209 -2.3869 2.00000 210 -2.3541 2.00000 211 -2.3369 2.00000 212 -2.3224 2.00000 213 -2.2872 2.00000 214 -2.2791 2.00000 215 -2.2488 2.00000 216 -2.2275 2.00000 217 -2.1612 2.00000 218 -2.1318 2.00000 219 -2.0197 2.00000 220 -1.9716 2.00000 221 -1.9451 2.00000 222 -1.9396 2.00000 223 -1.8560 2.00000 224 -1.8209 2.00000 225 -1.8006 2.00000 226 -1.7992 2.00000 227 -1.7635 2.00000 228 -1.6900 2.00000 229 -1.6381 2.00000 230 -1.6373 2.00000 231 -1.5929 2.00000 232 -1.5700 2.00000 233 -1.5514 2.00000 234 -1.5445 2.00000 235 -1.4249 2.00000 236 -1.4075 2.00000 237 -1.3873 2.00000 238 -1.3396 2.00000 239 -1.3258 2.00000 240 -1.3243 2.00000 241 -1.2930 2.00000 242 -1.2905 2.00000 243 -1.2827 2.00000 244 -1.2706 2.00000 245 -1.2484 2.00000 246 -1.2111 2.00000 247 -1.1902 2.00000 248 -1.1815 2.00000 249 -1.1454 2.00000 250 -1.1417 2.00000 251 -1.1044 2.00000 252 -1.0668 2.00000 253 -1.0570 2.00000 254 -1.0419 2.00000 255 -1.0330 2.00000 256 -0.9818 2.00000 257 -0.9745 2.00000 258 -0.9363 2.00000 259 -0.9094 2.00000 260 -0.9068 2.00000 261 -0.8972 2.00000 262 -0.8889 2.00000 263 -0.8753 2.00000 264 -0.8553 2.00000 265 -0.8487 2.00000 266 -0.8448 2.00000 267 -0.7880 2.00000 268 -0.7498 2.00000 269 -0.7057 2.00000 270 -0.6802 2.00000 271 -0.6610 2.00000 272 -0.6502 2.00000 273 -0.6322 2.00000 274 -0.6215 2.00000 275 -0.5815 2.00000 276 -0.5615 2.00000 277 -0.4922 2.00000 278 -0.4817 2.00000 279 -0.3759 2.00000 280 -0.3444 2.00000 281 4.6509 0.00000 282 5.7828 0.00000 283 5.9408 0.00000 284 6.3565 0.00000 285 6.3834 0.00000 286 6.5532 0.00000 287 6.5545 0.00000 288 6.6816 0.00000 289 6.8448 0.00000 290 6.8960 0.00000 291 7.1276 0.00000 292 7.1444 0.00000 293 7.1710 0.00000 294 7.2258 0.00000 295 7.2871 0.00000 296 7.3389 0.00000 297 7.3469 0.00000 298 7.3768 0.00000 299 7.6643 0.00000 300 7.7021 0.00000 301 7.7289 0.00000 302 7.7305 0.00000 303 7.7315 0.00000 304 7.7653 0.00000 305 7.7840 0.00000 306 7.8449 0.00000 307 7.8833 0.00000 308 7.8912 0.00000 309 7.9137 0.00000 310 7.9331 0.00000 311 7.9700 0.00000 312 7.9775 0.00000 313 8.0028 0.00000 314 8.0383 0.00000 315 8.0948 0.00000 316 8.1118 0.00000 317 8.1217 0.00000 318 8.1588 0.00000 319 8.1839 0.00000 320 8.2008 0.00000 321 8.2517 0.00000 322 8.2738 0.00000 323 8.3094 0.00000 324 8.4106 0.00000 325 8.4250 0.00000 326 8.4280 0.00000 327 8.4329 0.00000 328 8.4421 0.00000 329 8.5340 0.00000 330 8.5462 0.00000 331 8.6377 0.00000 332 8.6422 0.00000 333 8.6578 0.00000 334 8.6874 0.00000 335 8.7185 0.00000 336 8.7695 0.00000 337 8.8212 0.00000 338 8.8331 0.00000 339 8.9147 0.00000 340 8.9174 0.00000 341 8.9197 0.00000 342 8.9421 0.00000 343 8.9860 0.00000 344 9.0181 0.00000 345 9.0407 0.00000 346 9.0971 0.00000 347 9.1275 0.00000 348 9.1332 0.00000 349 9.1680 0.00000 350 9.1922 0.00000 351 9.2115 0.00000 352 9.2621 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0834 2.00000 2 -28.0834 2.00000 3 -27.6070 2.00000 4 -27.6070 2.00000 5 -27.5569 2.00000 6 -27.5569 2.00000 7 -27.5501 2.00000 8 -27.5501 2.00000 9 -23.5682 2.00000 10 -23.5600 2.00000 11 -23.4966 2.00000 12 -23.4915 2.00000 13 -23.0542 2.00000 14 -23.0479 2.00000 15 -22.9971 2.00000 16 -22.9936 2.00000 17 -19.9753 2.00000 18 -19.9632 2.00000 19 -19.8544 2.00000 20 -19.8426 2.00000 21 -19.8213 2.00000 22 -19.8034 2.00000 23 -19.8008 2.00000 24 -19.7922 2.00000 25 -19.6779 2.00000 26 -19.6773 2.00000 27 -19.6535 2.00000 28 -19.6427 2.00000 29 -19.6410 2.00000 30 -19.6196 2.00000 31 -19.5888 2.00000 32 -19.5787 2.00000 33 -19.5638 2.00000 34 -19.5607 2.00000 35 -19.5386 2.00000 36 -19.4964 2.00000 37 -19.3706 2.00000 38 -19.3553 2.00000 39 -19.3203 2.00000 40 -19.3083 2.00000 41 -19.3010 2.00000 42 -19.2980 2.00000 43 -19.2505 2.00000 44 -19.2447 2.00000 45 -19.2431 2.00000 46 -19.2214 2.00000 47 -19.1949 2.00000 48 -19.1822 2.00000 49 -19.1346 2.00000 50 -19.1299 2.00000 51 -18.9080 2.00000 52 -18.8668 2.00000 53 -18.8513 2.00000 54 -18.8377 2.00000 55 -18.8239 2.00000 56 -18.8062 2.00000 57 -18.7893 2.00000 58 -18.7875 2.00000 59 -18.7591 2.00000 60 -18.7452 2.00000 61 -18.7080 2.00000 62 -18.6888 2.00000 63 -13.4751 2.00000 64 -13.4747 2.00000 65 -13.0412 2.00000 66 -13.0392 2.00000 67 -12.9081 2.00000 68 -12.9076 2.00000 69 -12.7669 2.00000 70 -12.7664 2.00000 71 -11.6012 2.00000 72 -11.6007 2.00000 73 -11.5854 2.00000 74 -11.5845 2.00000 75 -11.5505 2.00000 76 -11.5504 2.00000 77 -11.1617 2.00000 78 -11.1616 2.00000 79 -11.1470 2.00000 80 -11.1464 2.00000 81 -11.1206 2.00000 82 -11.1205 2.00000 83 -11.1191 2.00000 84 -11.1186 2.00000 85 -11.0955 2.00000 86 -11.0951 2.00000 87 -11.0755 2.00000 88 -11.0754 2.00000 89 -11.0506 2.00000 90 -11.0503 2.00000 91 -11.0468 2.00000 92 -11.0467 2.00000 93 -11.0354 2.00000 94 -11.0354 2.00000 95 -9.5733 2.00000 96 -9.4056 2.00000 97 -9.3393 2.00000 98 -9.1862 2.00000 99 -8.9567 2.00000 100 -8.8049 2.00000 101 -8.7447 2.00000 102 -8.6254 2.00000 103 -8.0682 2.00000 104 -8.0349 2.00000 105 -7.7936 2.00000 106 -7.7763 2.00000 107 -7.7348 2.00000 108 -7.7166 2.00000 109 -7.6903 2.00000 110 -7.6268 2.00000 111 -7.6132 2.00000 112 -7.5486 2.00000 113 -7.5241 2.00000 114 -7.5142 2.00000 115 -7.4841 2.00000 116 -7.4269 2.00000 117 -7.4147 2.00000 118 -7.4144 2.00000 119 -7.3896 2.00000 120 -7.3363 2.00000 121 -7.2625 2.00000 122 -7.2076 2.00000 123 -7.1694 2.00000 124 -7.1385 2.00000 125 -7.0448 2.00000 126 -7.0101 2.00000 127 -6.9709 2.00000 128 -6.9589 2.00000 129 -6.7830 2.00000 130 -6.7257 2.00000 131 -6.6743 2.00000 132 -6.6713 2.00000 133 -6.6506 2.00000 134 -6.6056 2.00000 135 -6.5671 2.00000 136 -6.5536 2.00000 137 -6.4402 2.00000 138 -6.3553 2.00000 139 -6.2818 2.00000 140 -6.2529 2.00000 141 -6.2494 2.00000 142 -6.1302 2.00000 143 -6.1110 2.00000 144 -6.1088 2.00000 145 -5.9169 2.00000 146 -5.8905 2.00000 147 -5.7187 2.00000 148 -5.6925 2.00000 149 -5.4218 2.00000 150 -5.4035 2.00000 151 -5.2506 2.00000 152 -5.1963 2.00000 153 -5.0018 2.00000 154 -4.9811 2.00000 155 -4.8582 2.00000 156 -4.8191 2.00000 157 -4.7485 2.00000 158 -4.7255 2.00000 159 -4.7063 2.00000 160 -4.6570 2.00000 161 -4.6302 2.00000 162 -4.5520 2.00000 163 -4.4945 2.00000 164 -4.4918 2.00000 165 -4.3720 2.00000 166 -4.3595 2.00000 167 -4.1772 2.00000 168 -4.1454 2.00000 169 -3.9173 2.00000 170 -3.8075 2.00000 171 -3.7875 2.00000 172 -3.7635 2.00000 173 -3.6985 2.00000 174 -3.6817 2.00000 175 -3.6132 2.00000 176 -3.5799 2.00000 177 -3.4789 2.00000 178 -3.4771 2.00000 179 -3.4551 2.00000 180 -3.4115 2.00000 181 -3.3284 2.00000 182 -3.2821 2.00000 183 -3.2606 2.00000 184 -3.2452 2.00000 185 -3.2016 2.00000 186 -3.1973 2.00000 187 -3.1758 2.00000 188 -3.1519 2.00000 189 -3.1485 2.00000 190 -3.1040 2.00000 191 -3.0819 2.00000 192 -3.0166 2.00000 193 -2.9741 2.00000 194 -2.9512 2.00000 195 -2.9376 2.00000 196 -2.8649 2.00000 197 -2.8467 2.00000 198 -2.7943 2.00000 199 -2.7605 2.00000 200 -2.7573 2.00000 201 -2.7540 2.00000 202 -2.7058 2.00000 203 -2.5385 2.00000 204 -2.5301 2.00000 205 -2.5200 2.00000 206 -2.5105 2.00000 207 -2.4878 2.00000 208 -2.4853 2.00000 209 -2.3985 2.00000 210 -2.3547 2.00000 211 -2.3277 2.00000 212 -2.3241 2.00000 213 -2.2800 2.00000 214 -2.2728 2.00000 215 -2.2539 2.00000 216 -2.2339 2.00000 217 -2.1528 2.00000 218 -2.1378 2.00000 219 -2.0032 2.00000 220 -2.0012 2.00000 221 -1.9716 2.00000 222 -1.9421 2.00000 223 -1.8385 2.00000 224 -1.8204 2.00000 225 -1.8090 2.00000 226 -1.7758 2.00000 227 -1.7619 2.00000 228 -1.6995 2.00000 229 -1.6444 2.00000 230 -1.6410 2.00000 231 -1.5788 2.00000 232 -1.5717 2.00000 233 -1.5603 2.00000 234 -1.5124 2.00000 235 -1.4557 2.00000 236 -1.3899 2.00000 237 -1.3823 2.00000 238 -1.3575 2.00000 239 -1.3289 2.00000 240 -1.3086 2.00000 241 -1.3045 2.00000 242 -1.2936 2.00000 243 -1.2797 2.00000 244 -1.2485 2.00000 245 -1.2447 2.00000 246 -1.2438 2.00000 247 -1.1774 2.00000 248 -1.1638 2.00000 249 -1.1620 2.00000 250 -1.1216 2.00000 251 -1.0908 2.00000 252 -1.0881 2.00000 253 -1.0779 2.00000 254 -1.0503 2.00000 255 -1.0351 2.00000 256 -0.9771 2.00000 257 -0.9640 2.00000 258 -0.9407 2.00000 259 -0.9393 2.00000 260 -0.9133 2.00000 261 -0.9105 2.00000 262 -0.8814 2.00000 263 -0.8628 2.00000 264 -0.8561 2.00000 265 -0.8206 2.00000 266 -0.8154 2.00000 267 -0.7973 2.00000 268 -0.7421 2.00000 269 -0.6976 2.00000 270 -0.6790 2.00000 271 -0.6692 2.00000 272 -0.6515 2.00000 273 -0.6423 2.00000 274 -0.6320 2.00000 275 -0.5788 2.00000 276 -0.5716 2.00000 277 -0.5335 2.00000 278 -0.4145 2.00000 279 -0.3869 2.00000 280 -0.3657 2.00000 281 5.0250 0.00000 282 5.1425 0.00000 283 6.1006 0.00000 284 6.1375 0.00000 285 6.4780 0.00000 286 6.5539 0.00000 287 6.5642 0.00000 288 6.7656 0.00000 289 6.9393 0.00000 290 7.0868 0.00000 291 7.1120 0.00000 292 7.1240 0.00000 293 7.2394 0.00000 294 7.2541 0.00000 295 7.3078 0.00000 296 7.3881 0.00000 297 7.4043 0.00000 298 7.5336 0.00000 299 7.5399 0.00000 300 7.5703 0.00000 301 7.6189 0.00000 302 7.6876 0.00000 303 7.7297 0.00000 304 7.7447 0.00000 305 7.7986 0.00000 306 7.7995 0.00000 307 7.8530 0.00000 308 7.8847 0.00000 309 7.9019 0.00000 310 7.9163 0.00000 311 7.9592 0.00000 312 7.9649 0.00000 313 8.0308 0.00000 314 8.0323 0.00000 315 8.0654 0.00000 316 8.0783 0.00000 317 8.1614 0.00000 318 8.1933 0.00000 319 8.2098 0.00000 320 8.2478 0.00000 321 8.2592 0.00000 322 8.2691 0.00000 323 8.3329 0.00000 324 8.3653 0.00000 325 8.3814 0.00000 326 8.4084 0.00000 327 8.4185 0.00000 328 8.4367 0.00000 329 8.5019 0.00000 330 8.5367 0.00000 331 8.5793 0.00000 332 8.5880 0.00000 333 8.6469 0.00000 334 8.7357 0.00000 335 8.7364 0.00000 336 8.8236 0.00000 337 8.8271 0.00000 338 8.8449 0.00000 339 8.8726 0.00000 340 8.9290 0.00000 341 8.9507 0.00000 342 8.9515 0.00000 343 8.9782 0.00000 344 8.9936 0.00000 345 9.0349 0.00000 346 9.0603 0.00000 347 9.1438 0.00000 348 9.1583 0.00000 349 9.1946 0.00000 350 9.2149 0.00000 351 9.2335 0.00000 352 9.2550 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0834 2.00000 2 -28.0834 2.00000 3 -27.6071 2.00000 4 -27.6069 2.00000 5 -27.5570 2.00000 6 -27.5568 2.00000 7 -27.5501 2.00000 8 -27.5501 2.00000 9 -23.5675 2.00000 10 -23.5608 2.00000 11 -23.4975 2.00000 12 -23.4907 2.00000 13 -23.0548 2.00000 14 -23.0473 2.00000 15 -22.9965 2.00000 16 -22.9943 2.00000 17 -19.9789 2.00000 18 -19.9591 2.00000 19 -19.8534 2.00000 20 -19.8440 2.00000 21 -19.8170 2.00000 22 -19.8021 2.00000 23 -19.8014 2.00000 24 -19.7975 2.00000 25 -19.6810 2.00000 26 -19.6736 2.00000 27 -19.6536 2.00000 28 -19.6423 2.00000 29 -19.6415 2.00000 30 -19.6226 2.00000 31 -19.5902 2.00000 32 -19.5784 2.00000 33 -19.5622 2.00000 34 -19.5593 2.00000 35 -19.5400 2.00000 36 -19.4956 2.00000 37 -19.3672 2.00000 38 -19.3570 2.00000 39 -19.3242 2.00000 40 -19.3040 2.00000 41 -19.3022 2.00000 42 -19.2989 2.00000 43 -19.2484 2.00000 44 -19.2468 2.00000 45 -19.2392 2.00000 46 -19.2276 2.00000 47 -19.1973 2.00000 48 -19.1763 2.00000 49 -19.1342 2.00000 50 -19.1320 2.00000 51 -18.9077 2.00000 52 -18.8675 2.00000 53 -18.8508 2.00000 54 -18.8387 2.00000 55 -18.8241 2.00000 56 -18.8053 2.00000 57 -18.7895 2.00000 58 -18.7868 2.00000 59 -18.7595 2.00000 60 -18.7451 2.00000 61 -18.7082 2.00000 62 -18.6888 2.00000 63 -13.4759 2.00000 64 -13.4740 2.00000 65 -13.0416 2.00000 66 -13.0387 2.00000 67 -12.9087 2.00000 68 -12.9069 2.00000 69 -12.7684 2.00000 70 -12.7648 2.00000 71 -11.6018 2.00000 72 -11.6004 2.00000 73 -11.5852 2.00000 74 -11.5846 2.00000 75 -11.5506 2.00000 76 -11.5503 2.00000 77 -11.1646 2.00000 78 -11.1553 2.00000 79 -11.1523 2.00000 80 -11.1411 2.00000 81 -11.1282 2.00000 82 -11.1243 2.00000 83 -11.1170 2.00000 84 -11.1099 2.00000 85 -11.1011 2.00000 86 -11.0937 2.00000 87 -11.0774 2.00000 88 -11.0731 2.00000 89 -11.0518 2.00000 90 -11.0491 2.00000 91 -11.0480 2.00000 92 -11.0450 2.00000 93 -11.0362 2.00000 94 -11.0349 2.00000 95 -9.5752 2.00000 96 -9.3950 2.00000 97 -9.3417 2.00000 98 -9.1806 2.00000 99 -8.9655 2.00000 100 -8.7983 2.00000 101 -8.7978 2.00000 102 -8.5761 2.00000 103 -8.0831 2.00000 104 -8.0040 2.00000 105 -7.8041 2.00000 106 -7.8015 2.00000 107 -7.7198 2.00000 108 -7.7110 2.00000 109 -7.6989 2.00000 110 -7.6676 2.00000 111 -7.5967 2.00000 112 -7.5132 2.00000 113 -7.5113 2.00000 114 -7.4988 2.00000 115 -7.4691 2.00000 116 -7.4611 2.00000 117 -7.4405 2.00000 118 -7.3957 2.00000 119 -7.3689 2.00000 120 -7.3486 2.00000 121 -7.2635 2.00000 122 -7.2303 2.00000 123 -7.1918 2.00000 124 -7.1316 2.00000 125 -7.0600 2.00000 126 -7.0030 2.00000 127 -6.9405 2.00000 128 -6.9105 2.00000 129 -6.8631 2.00000 130 -6.7366 2.00000 131 -6.6660 2.00000 132 -6.6592 2.00000 133 -6.6493 2.00000 134 -6.5837 2.00000 135 -6.5748 2.00000 136 -6.5452 2.00000 137 -6.4194 2.00000 138 -6.3866 2.00000 139 -6.2792 2.00000 140 -6.2535 2.00000 141 -6.2447 2.00000 142 -6.1276 2.00000 143 -6.1214 2.00000 144 -6.1015 2.00000 145 -5.9275 2.00000 146 -5.8814 2.00000 147 -5.7096 2.00000 148 -5.6973 2.00000 149 -5.4554 2.00000 150 -5.3593 2.00000 151 -5.2711 2.00000 152 -5.1948 2.00000 153 -5.0315 2.00000 154 -4.9514 2.00000 155 -4.8680 2.00000 156 -4.7867 2.00000 157 -4.7176 2.00000 158 -4.7116 2.00000 159 -4.6938 2.00000 160 -4.6888 2.00000 161 -4.6541 2.00000 162 -4.5695 2.00000 163 -4.5480 2.00000 164 -4.4317 2.00000 165 -4.3784 2.00000 166 -4.3678 2.00000 167 -4.1815 2.00000 168 -4.1408 2.00000 169 -3.9334 2.00000 170 -3.7876 2.00000 171 -3.7793 2.00000 172 -3.7776 2.00000 173 -3.7156 2.00000 174 -3.6867 2.00000 175 -3.5874 2.00000 176 -3.5650 2.00000 177 -3.4924 2.00000 178 -3.4825 2.00000 179 -3.4353 2.00000 180 -3.4210 2.00000 181 -3.3390 2.00000 182 -3.2953 2.00000 183 -3.2537 2.00000 184 -3.2457 2.00000 185 -3.2133 2.00000 186 -3.1843 2.00000 187 -3.1811 2.00000 188 -3.1635 2.00000 189 -3.1146 2.00000 190 -3.1116 2.00000 191 -3.0659 2.00000 192 -3.0640 2.00000 193 -2.9786 2.00000 194 -2.9378 2.00000 195 -2.8977 2.00000 196 -2.8550 2.00000 197 -2.8270 2.00000 198 -2.7900 2.00000 199 -2.7853 2.00000 200 -2.7825 2.00000 201 -2.7282 2.00000 202 -2.7055 2.00000 203 -2.5685 2.00000 204 -2.5349 2.00000 205 -2.5171 2.00000 206 -2.4942 2.00000 207 -2.4935 2.00000 208 -2.4594 2.00000 209 -2.4091 2.00000 210 -2.3576 2.00000 211 -2.3559 2.00000 212 -2.2905 2.00000 213 -2.2762 2.00000 214 -2.2648 2.00000 215 -2.2561 2.00000 216 -2.2434 2.00000 217 -2.1536 2.00000 218 -2.1459 2.00000 219 -2.0226 2.00000 220 -1.9810 2.00000 221 -1.9320 2.00000 222 -1.9252 2.00000 223 -1.8596 2.00000 224 -1.8423 2.00000 225 -1.8341 2.00000 226 -1.7974 2.00000 227 -1.7513 2.00000 228 -1.7004 2.00000 229 -1.6452 2.00000 230 -1.6236 2.00000 231 -1.5818 2.00000 232 -1.5724 2.00000 233 -1.5661 2.00000 234 -1.5006 2.00000 235 -1.4344 2.00000 236 -1.4274 2.00000 237 -1.3737 2.00000 238 -1.3602 2.00000 239 -1.3236 2.00000 240 -1.3205 2.00000 241 -1.3143 2.00000 242 -1.2995 2.00000 243 -1.2962 2.00000 244 -1.2534 2.00000 245 -1.2515 2.00000 246 -1.2110 2.00000 247 -1.2097 2.00000 248 -1.1555 2.00000 249 -1.1368 2.00000 250 -1.1307 2.00000 251 -1.1062 2.00000 252 -1.0587 2.00000 253 -1.0516 2.00000 254 -1.0427 2.00000 255 -1.0049 2.00000 256 -0.9865 2.00000 257 -0.9792 2.00000 258 -0.9603 2.00000 259 -0.9563 2.00000 260 -0.9347 2.00000 261 -0.9007 2.00000 262 -0.8642 2.00000 263 -0.8609 2.00000 264 -0.8609 2.00000 265 -0.8271 2.00000 266 -0.8022 2.00000 267 -0.7881 2.00000 268 -0.7420 2.00000 269 -0.6989 2.00000 270 -0.6928 2.00000 271 -0.6719 2.00000 272 -0.6510 2.00000 273 -0.6399 2.00000 274 -0.6279 2.00000 275 -0.5847 2.00000 276 -0.5683 2.00000 277 -0.5261 2.00000 278 -0.4528 2.00000 279 -0.3823 2.00000 280 -0.3395 2.00000 281 5.2298 0.00000 282 5.3582 0.00000 283 5.4009 0.00000 284 6.0055 0.00000 285 6.4911 0.00000 286 6.6265 0.00000 287 6.8338 0.00000 288 6.8453 0.00000 289 7.0080 0.00000 290 7.1234 0.00000 291 7.1287 0.00000 292 7.1631 0.00000 293 7.1700 0.00000 294 7.3443 0.00000 295 7.3516 0.00000 296 7.3790 0.00000 297 7.4068 0.00000 298 7.4562 0.00000 299 7.5674 0.00000 300 7.5741 0.00000 301 7.5756 0.00000 302 7.6888 0.00000 303 7.7154 0.00000 304 7.7212 0.00000 305 7.7921 0.00000 306 7.8064 0.00000 307 7.8372 0.00000 308 7.8449 0.00000 309 7.8850 0.00000 310 7.9051 0.00000 311 7.9418 0.00000 312 7.9872 0.00000 313 8.0202 0.00000 314 8.0213 0.00000 315 8.1108 0.00000 316 8.1174 0.00000 317 8.1583 0.00000 318 8.1692 0.00000 319 8.1857 0.00000 320 8.2118 0.00000 321 8.2292 0.00000 322 8.2492 0.00000 323 8.3648 0.00000 324 8.4011 0.00000 325 8.4119 0.00000 326 8.4364 0.00000 327 8.4468 0.00000 328 8.4834 0.00000 329 8.5113 0.00000 330 8.5512 0.00000 331 8.5879 0.00000 332 8.6394 0.00000 333 8.6805 0.00000 334 8.7448 0.00000 335 8.7702 0.00000 336 8.7743 0.00000 337 8.7871 0.00000 338 8.8108 0.00000 339 8.8146 0.00000 340 8.8482 0.00000 341 8.8499 0.00000 342 8.9020 0.00000 343 8.9377 0.00000 344 8.9963 0.00000 345 9.0398 0.00000 346 9.0420 0.00000 347 9.0525 0.00000 348 9.0906 0.00000 349 9.1390 0.00000 350 9.2131 0.00000 351 9.2658 0.00000 352 9.2814 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0834 2.00000 2 -28.0834 2.00000 3 -27.6071 2.00000 4 -27.6069 2.00000 5 -27.5570 2.00000 6 -27.5568 2.00000 7 -27.5502 2.00000 8 -27.5501 2.00000 9 -23.5688 2.00000 10 -23.5590 2.00000 11 -23.4957 2.00000 12 -23.4923 2.00000 13 -23.0538 2.00000 14 -23.0486 2.00000 15 -22.9978 2.00000 16 -22.9931 2.00000 17 -19.9823 2.00000 18 -19.9654 2.00000 19 -19.8528 2.00000 20 -19.8469 2.00000 21 -19.8158 2.00000 22 -19.8085 2.00000 23 -19.8008 2.00000 24 -19.7784 2.00000 25 -19.6809 2.00000 26 -19.6765 2.00000 27 -19.6467 2.00000 28 -19.6388 2.00000 29 -19.6361 2.00000 30 -19.6324 2.00000 31 -19.5873 2.00000 32 -19.5771 2.00000 33 -19.5654 2.00000 34 -19.5595 2.00000 35 -19.5500 2.00000 36 -19.4848 2.00000 37 -19.3705 2.00000 38 -19.3532 2.00000 39 -19.3179 2.00000 40 -19.3124 2.00000 41 -19.2985 2.00000 42 -19.2978 2.00000 43 -19.2548 2.00000 44 -19.2470 2.00000 45 -19.2407 2.00000 46 -19.2077 2.00000 47 -19.1918 2.00000 48 -19.1815 2.00000 49 -19.1470 2.00000 50 -19.1320 2.00000 51 -18.9081 2.00000 52 -18.8670 2.00000 53 -18.8529 2.00000 54 -18.8395 2.00000 55 -18.8240 2.00000 56 -18.8069 2.00000 57 -18.7914 2.00000 58 -18.7885 2.00000 59 -18.7583 2.00000 60 -18.7447 2.00000 61 -18.7076 2.00000 62 -18.6886 2.00000 63 -13.4793 2.00000 64 -13.4789 2.00000 65 -13.0336 2.00000 66 -13.0309 2.00000 67 -12.9103 2.00000 68 -12.9072 2.00000 69 -12.7686 2.00000 70 -12.7642 2.00000 71 -11.6018 2.00000 72 -11.6014 2.00000 73 -11.5861 2.00000 74 -11.5843 2.00000 75 -11.5521 2.00000 76 -11.5515 2.00000 77 -11.1660 2.00000 78 -11.1560 2.00000 79 -11.1526 2.00000 80 -11.1421 2.00000 81 -11.1287 2.00000 82 -11.1228 2.00000 83 -11.1179 2.00000 84 -11.1097 2.00000 85 -11.1006 2.00000 86 -11.0940 2.00000 87 -11.0773 2.00000 88 -11.0738 2.00000 89 -11.0501 2.00000 90 -11.0495 2.00000 91 -11.0489 2.00000 92 -11.0457 2.00000 93 -11.0365 2.00000 94 -11.0353 2.00000 95 -9.5526 2.00000 96 -9.3580 2.00000 97 -9.3167 2.00000 98 -9.1363 2.00000 99 -9.0209 2.00000 100 -8.8181 2.00000 101 -8.8161 2.00000 102 -8.6689 2.00000 103 -8.0570 2.00000 104 -8.0105 2.00000 105 -7.8184 2.00000 106 -7.7676 2.00000 107 -7.7505 2.00000 108 -7.7428 2.00000 109 -7.6980 2.00000 110 -7.6819 2.00000 111 -7.5667 2.00000 112 -7.5532 2.00000 113 -7.5361 2.00000 114 -7.5063 2.00000 115 -7.4567 2.00000 116 -7.4511 2.00000 117 -7.4483 2.00000 118 -7.3880 2.00000 119 -7.3508 2.00000 120 -7.3056 2.00000 121 -7.3002 2.00000 122 -7.2596 2.00000 123 -7.1339 2.00000 124 -7.1192 2.00000 125 -7.0485 2.00000 126 -6.9531 2.00000 127 -6.9513 2.00000 128 -6.9498 2.00000 129 -6.7677 2.00000 130 -6.7469 2.00000 131 -6.6723 2.00000 132 -6.6553 2.00000 133 -6.6423 2.00000 134 -6.6164 2.00000 135 -6.5895 2.00000 136 -6.5077 2.00000 137 -6.4514 2.00000 138 -6.3444 2.00000 139 -6.2801 2.00000 140 -6.2604 2.00000 141 -6.2431 2.00000 142 -6.1659 2.00000 143 -6.1469 2.00000 144 -6.0829 2.00000 145 -5.9138 2.00000 146 -5.8974 2.00000 147 -5.7331 2.00000 148 -5.6760 2.00000 149 -5.4319 2.00000 150 -5.3714 2.00000 151 -5.1969 2.00000 152 -5.1870 2.00000 153 -5.0543 2.00000 154 -4.9657 2.00000 155 -4.9218 2.00000 156 -4.7927 2.00000 157 -4.7636 2.00000 158 -4.7631 2.00000 159 -4.6729 2.00000 160 -4.6428 2.00000 161 -4.6180 2.00000 162 -4.5895 2.00000 163 -4.5311 2.00000 164 -4.4297 2.00000 165 -4.3400 2.00000 166 -4.2964 2.00000 167 -4.2566 2.00000 168 -4.2244 2.00000 169 -3.8866 2.00000 170 -3.8655 2.00000 171 -3.8125 2.00000 172 -3.7681 2.00000 173 -3.6753 2.00000 174 -3.6617 2.00000 175 -3.5988 2.00000 176 -3.5493 2.00000 177 -3.4209 2.00000 178 -3.3806 2.00000 179 -3.3359 2.00000 180 -3.3313 2.00000 181 -3.2819 2.00000 182 -3.2744 2.00000 183 -3.2592 2.00000 184 -3.2351 2.00000 185 -3.2088 2.00000 186 -3.1889 2.00000 187 -3.1786 2.00000 188 -3.1749 2.00000 189 -3.1548 2.00000 190 -3.1494 2.00000 191 -3.0699 2.00000 192 -3.0648 2.00000 193 -3.0243 2.00000 194 -3.0200 2.00000 195 -2.9003 2.00000 196 -2.8712 2.00000 197 -2.8617 2.00000 198 -2.8466 2.00000 199 -2.8323 2.00000 200 -2.7722 2.00000 201 -2.7365 2.00000 202 -2.6903 2.00000 203 -2.5847 2.00000 204 -2.5841 2.00000 205 -2.5817 2.00000 206 -2.5696 2.00000 207 -2.4949 2.00000 208 -2.4891 2.00000 209 -2.3771 2.00000 210 -2.3604 2.00000 211 -2.3070 2.00000 212 -2.2997 2.00000 213 -2.2791 2.00000 214 -2.2526 2.00000 215 -2.2450 2.00000 216 -2.2245 2.00000 217 -2.1876 2.00000 218 -2.0979 2.00000 219 -1.9971 2.00000 220 -1.9560 2.00000 221 -1.8846 2.00000 222 -1.8709 2.00000 223 -1.8436 2.00000 224 -1.8218 2.00000 225 -1.8017 2.00000 226 -1.7815 2.00000 227 -1.7556 2.00000 228 -1.7473 2.00000 229 -1.6123 2.00000 230 -1.6051 2.00000 231 -1.5926 2.00000 232 -1.5782 2.00000 233 -1.5578 2.00000 234 -1.5282 2.00000 235 -1.4364 2.00000 236 -1.4206 2.00000 237 -1.4184 2.00000 238 -1.3604 2.00000 239 -1.3447 2.00000 240 -1.3027 2.00000 241 -1.2917 2.00000 242 -1.2856 2.00000 243 -1.2693 2.00000 244 -1.2666 2.00000 245 -1.2593 2.00000 246 -1.2075 2.00000 247 -1.1987 2.00000 248 -1.1859 2.00000 249 -1.1349 2.00000 250 -1.1206 2.00000 251 -1.0643 2.00000 252 -1.0638 2.00000 253 -1.0614 2.00000 254 -1.0559 2.00000 255 -1.0184 2.00000 256 -0.9915 2.00000 257 -0.9834 2.00000 258 -0.9749 2.00000 259 -0.9509 2.00000 260 -0.9402 2.00000 261 -0.8979 2.00000 262 -0.8964 2.00000 263 -0.8960 2.00000 264 -0.8954 2.00000 265 -0.8442 2.00000 266 -0.8321 2.00000 267 -0.7952 2.00000 268 -0.7455 2.00000 269 -0.7355 2.00000 270 -0.6816 2.00000 271 -0.6806 2.00000 272 -0.6568 2.00000 273 -0.6334 2.00000 274 -0.6218 2.00000 275 -0.5836 2.00000 276 -0.5603 2.00000 277 -0.4985 2.00000 278 -0.4758 2.00000 279 -0.3789 2.00000 280 -0.3392 2.00000 281 5.2006 0.00000 282 5.4537 0.00000 283 6.2022 0.00000 284 6.2306 0.00000 285 6.3258 0.00000 286 6.3415 0.00000 287 6.6403 0.00000 288 6.7001 0.00000 289 6.8080 0.00000 290 6.8368 0.00000 291 7.0456 0.00000 292 7.1200 0.00000 293 7.1302 0.00000 294 7.1445 0.00000 295 7.1912 0.00000 296 7.2694 0.00000 297 7.3217 0.00000 298 7.3984 0.00000 299 7.5070 0.00000 300 7.6042 0.00000 301 7.6172 0.00000 302 7.6215 0.00000 303 7.7079 0.00000 304 7.7398 0.00000 305 7.7812 0.00000 306 7.8702 0.00000 307 7.8820 0.00000 308 7.9348 0.00000 309 7.9618 0.00000 310 8.0025 0.00000 311 8.0128 0.00000 312 8.0447 0.00000 313 8.0537 0.00000 314 8.0665 0.00000 315 8.1020 0.00000 316 8.1081 0.00000 317 8.1867 0.00000 318 8.2104 0.00000 319 8.2421 0.00000 320 8.2616 0.00000 321 8.2816 0.00000 322 8.2981 0.00000 323 8.3440 0.00000 324 8.3505 0.00000 325 8.4760 0.00000 326 8.4811 0.00000 327 8.5420 0.00000 328 8.5482 0.00000 329 8.5583 0.00000 330 8.5896 0.00000 331 8.6475 0.00000 332 8.6935 0.00000 333 8.7289 0.00000 334 8.7440 0.00000 335 8.7443 0.00000 336 8.7558 0.00000 337 8.8172 0.00000 338 8.8720 0.00000 339 8.9128 0.00000 340 8.9444 0.00000 341 8.9693 0.00000 342 8.9815 0.00000 343 9.0010 0.00000 344 9.0127 0.00000 345 9.0143 0.00000 346 9.1208 0.00000 347 9.1349 0.00000 348 9.1503 0.00000 349 9.1681 0.00000 350 9.1949 0.00000 351 9.2144 0.00000 352 9.2295 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0834 2.00000 2 -28.0834 2.00000 3 -27.6070 2.00000 4 -27.6070 2.00000 5 -27.5569 2.00000 6 -27.5569 2.00000 7 -27.5501 2.00000 8 -27.5501 2.00000 9 -23.5681 2.00000 10 -23.5598 2.00000 11 -23.4966 2.00000 12 -23.4914 2.00000 13 -23.0544 2.00000 14 -23.0481 2.00000 15 -22.9972 2.00000 16 -22.9937 2.00000 17 -19.9802 2.00000 18 -19.9679 2.00000 19 -19.8514 2.00000 20 -19.8455 2.00000 21 -19.8215 2.00000 22 -19.8072 2.00000 23 -19.7955 2.00000 24 -19.7833 2.00000 25 -19.6788 2.00000 26 -19.6766 2.00000 27 -19.6441 2.00000 28 -19.6404 2.00000 29 -19.6390 2.00000 30 -19.6305 2.00000 31 -19.5938 2.00000 32 -19.5757 2.00000 33 -19.5626 2.00000 34 -19.5602 2.00000 35 -19.5500 2.00000 36 -19.4847 2.00000 37 -19.3685 2.00000 38 -19.3549 2.00000 39 -19.3201 2.00000 40 -19.3078 2.00000 41 -19.3013 2.00000 42 -19.2974 2.00000 43 -19.2508 2.00000 44 -19.2465 2.00000 45 -19.2441 2.00000 46 -19.2131 2.00000 47 -19.1931 2.00000 48 -19.1756 2.00000 49 -19.1437 2.00000 50 -19.1358 2.00000 51 -18.9088 2.00000 52 -18.8669 2.00000 53 -18.8529 2.00000 54 -18.8400 2.00000 55 -18.8244 2.00000 56 -18.8061 2.00000 57 -18.7905 2.00000 58 -18.7888 2.00000 59 -18.7589 2.00000 60 -18.7448 2.00000 61 -18.7077 2.00000 62 -18.6887 2.00000 63 -13.4795 2.00000 64 -13.4787 2.00000 65 -13.0334 2.00000 66 -13.0310 2.00000 67 -12.9090 2.00000 68 -12.9085 2.00000 69 -12.7663 2.00000 70 -12.7662 2.00000 71 -11.6020 2.00000 72 -11.6015 2.00000 73 -11.5856 2.00000 74 -11.5848 2.00000 75 -11.5519 2.00000 76 -11.5517 2.00000 77 -11.1628 2.00000 78 -11.1626 2.00000 79 -11.1470 2.00000 80 -11.1466 2.00000 81 -11.1208 2.00000 82 -11.1207 2.00000 83 -11.1195 2.00000 84 -11.1192 2.00000 85 -11.0956 2.00000 86 -11.0953 2.00000 87 -11.0759 2.00000 88 -11.0757 2.00000 89 -11.0497 2.00000 90 -11.0496 2.00000 91 -11.0478 2.00000 92 -11.0477 2.00000 93 -11.0359 2.00000 94 -11.0356 2.00000 95 -9.5518 2.00000 96 -9.3586 2.00000 97 -9.3169 2.00000 98 -9.1375 2.00000 99 -9.0121 2.00000 100 -8.8295 2.00000 101 -8.8161 2.00000 102 -8.6654 2.00000 103 -8.0409 2.00000 104 -8.0228 2.00000 105 -7.8122 2.00000 106 -7.7806 2.00000 107 -7.7609 2.00000 108 -7.7262 2.00000 109 -7.6896 2.00000 110 -7.6400 2.00000 111 -7.6357 2.00000 112 -7.5636 2.00000 113 -7.5237 2.00000 114 -7.5195 2.00000 115 -7.4732 2.00000 116 -7.4227 2.00000 117 -7.4168 2.00000 118 -7.4008 2.00000 119 -7.3529 2.00000 120 -7.3307 2.00000 121 -7.2778 2.00000 122 -7.2459 2.00000 123 -7.1422 2.00000 124 -7.1174 2.00000 125 -7.0711 2.00000 126 -6.9445 2.00000 127 -6.9347 2.00000 128 -6.9219 2.00000 129 -6.8146 2.00000 130 -6.7490 2.00000 131 -6.7009 2.00000 132 -6.6698 2.00000 133 -6.6329 2.00000 134 -6.5934 2.00000 135 -6.5754 2.00000 136 -6.5179 2.00000 137 -6.4318 2.00000 138 -6.3169 2.00000 139 -6.3050 2.00000 140 -6.2564 2.00000 141 -6.2469 2.00000 142 -6.1644 2.00000 143 -6.1562 2.00000 144 -6.0825 2.00000 145 -5.9146 2.00000 146 -5.8961 2.00000 147 -5.7155 2.00000 148 -5.6958 2.00000 149 -5.4056 2.00000 150 -5.3799 2.00000 151 -5.2170 2.00000 152 -5.1956 2.00000 153 -5.0240 2.00000 154 -5.0158 2.00000 155 -4.8524 2.00000 156 -4.8179 2.00000 157 -4.7511 2.00000 158 -4.7227 2.00000 159 -4.7183 2.00000 160 -4.6606 2.00000 161 -4.6155 2.00000 162 -4.5851 2.00000 163 -4.4935 2.00000 164 -4.4814 2.00000 165 -4.3391 2.00000 166 -4.3031 2.00000 167 -4.2645 2.00000 168 -4.2164 2.00000 169 -3.8961 2.00000 170 -3.8626 2.00000 171 -3.8162 2.00000 172 -3.7593 2.00000 173 -3.6682 2.00000 174 -3.6676 2.00000 175 -3.5922 2.00000 176 -3.5415 2.00000 177 -3.4076 2.00000 178 -3.4021 2.00000 179 -3.3339 2.00000 180 -3.3327 2.00000 181 -3.3112 2.00000 182 -3.2726 2.00000 183 -3.2589 2.00000 184 -3.2318 2.00000 185 -3.2292 2.00000 186 -3.1839 2.00000 187 -3.1786 2.00000 188 -3.1527 2.00000 189 -3.1298 2.00000 190 -3.1291 2.00000 191 -3.0868 2.00000 192 -3.0463 2.00000 193 -3.0308 2.00000 194 -3.0228 2.00000 195 -2.8990 2.00000 196 -2.8591 2.00000 197 -2.8428 2.00000 198 -2.8420 2.00000 199 -2.8035 2.00000 200 -2.7923 2.00000 201 -2.7404 2.00000 202 -2.7386 2.00000 203 -2.5955 2.00000 204 -2.5910 2.00000 205 -2.5761 2.00000 206 -2.5679 2.00000 207 -2.4941 2.00000 208 -2.4868 2.00000 209 -2.3608 2.00000 210 -2.3235 2.00000 211 -2.3165 2.00000 212 -2.3098 2.00000 213 -2.2849 2.00000 214 -2.2633 2.00000 215 -2.2375 2.00000 216 -2.2375 2.00000 217 -2.1853 2.00000 218 -2.1147 2.00000 219 -2.0031 2.00000 220 -1.9569 2.00000 221 -1.8797 2.00000 222 -1.8653 2.00000 223 -1.8547 2.00000 224 -1.8226 2.00000 225 -1.7956 2.00000 226 -1.7791 2.00000 227 -1.7670 2.00000 228 -1.7559 2.00000 229 -1.6203 2.00000 230 -1.6095 2.00000 231 -1.5916 2.00000 232 -1.5732 2.00000 233 -1.5249 2.00000 234 -1.5245 2.00000 235 -1.4524 2.00000 236 -1.4133 2.00000 237 -1.4129 2.00000 238 -1.3682 2.00000 239 -1.3414 2.00000 240 -1.3063 2.00000 241 -1.2918 2.00000 242 -1.2737 2.00000 243 -1.2712 2.00000 244 -1.2637 2.00000 245 -1.2584 2.00000 246 -1.2282 2.00000 247 -1.1849 2.00000 248 -1.1784 2.00000 249 -1.1603 2.00000 250 -1.1058 2.00000 251 -1.0885 2.00000 252 -1.0843 2.00000 253 -1.0463 2.00000 254 -1.0366 2.00000 255 -1.0241 2.00000 256 -0.9930 2.00000 257 -0.9811 2.00000 258 -0.9619 2.00000 259 -0.9539 2.00000 260 -0.9426 2.00000 261 -0.9060 2.00000 262 -0.9013 2.00000 263 -0.8963 2.00000 264 -0.8871 2.00000 265 -0.8209 2.00000 266 -0.8208 2.00000 267 -0.7948 2.00000 268 -0.7402 2.00000 269 -0.7315 2.00000 270 -0.6844 2.00000 271 -0.6792 2.00000 272 -0.6551 2.00000 273 -0.6467 2.00000 274 -0.6336 2.00000 275 -0.5800 2.00000 276 -0.5716 2.00000 277 -0.5415 2.00000 278 -0.4122 2.00000 279 -0.3830 2.00000 280 -0.3643 2.00000 281 5.3924 0.00000 282 5.6564 0.00000 283 5.7575 0.00000 284 5.8845 0.00000 285 6.4191 0.00000 286 6.4482 0.00000 287 6.5765 0.00000 288 6.6537 0.00000 289 6.8366 0.00000 290 6.9086 0.00000 291 7.0671 0.00000 292 7.1235 0.00000 293 7.1676 0.00000 294 7.2152 0.00000 295 7.2379 0.00000 296 7.3953 0.00000 297 7.4160 0.00000 298 7.4779 0.00000 299 7.4970 0.00000 300 7.5816 0.00000 301 7.5897 0.00000 302 7.6542 0.00000 303 7.6991 0.00000 304 7.7763 0.00000 305 7.8361 0.00000 306 7.8423 0.00000 307 7.8680 0.00000 308 7.8715 0.00000 309 7.9309 0.00000 310 7.9529 0.00000 311 7.9705 0.00000 312 7.9808 0.00000 313 8.0523 0.00000 314 8.0776 0.00000 315 8.1007 0.00000 316 8.1122 0.00000 317 8.1366 0.00000 318 8.1429 0.00000 319 8.2492 0.00000 320 8.2561 0.00000 321 8.3395 0.00000 322 8.3547 0.00000 323 8.3765 0.00000 324 8.3839 0.00000 325 8.4089 0.00000 326 8.4593 0.00000 327 8.5047 0.00000 328 8.5248 0.00000 329 8.5660 0.00000 330 8.5826 0.00000 331 8.6066 0.00000 332 8.6351 0.00000 333 8.6673 0.00000 334 8.7293 0.00000 335 8.7547 0.00000 336 8.7672 0.00000 337 8.8212 0.00000 338 8.8524 0.00000 339 8.9302 0.00000 340 8.9374 0.00000 341 8.9475 0.00000 342 8.9936 0.00000 343 9.0176 0.00000 344 9.0235 0.00000 345 9.0795 0.00000 346 9.0944 0.00000 347 9.1247 0.00000 348 9.1275 0.00000 349 9.1994 0.00000 350 9.2228 0.00000 351 9.2235 0.00000 352 9.2546 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0834 2.00000 2 -28.0834 2.00000 3 -27.6071 2.00000 4 -27.6069 2.00000 5 -27.5570 2.00000 6 -27.5568 2.00000 7 -27.5502 2.00000 8 -27.5501 2.00000 9 -23.5673 2.00000 10 -23.5606 2.00000 11 -23.4974 2.00000 12 -23.4907 2.00000 13 -23.0550 2.00000 14 -23.0474 2.00000 15 -22.9966 2.00000 16 -22.9943 2.00000 17 -19.9837 2.00000 18 -19.9636 2.00000 19 -19.8503 2.00000 20 -19.8464 2.00000 21 -19.8227 2.00000 22 -19.8002 2.00000 23 -19.7935 2.00000 24 -19.7926 2.00000 25 -19.6803 2.00000 26 -19.6729 2.00000 27 -19.6451 2.00000 28 -19.6430 2.00000 29 -19.6402 2.00000 30 -19.6295 2.00000 31 -19.5921 2.00000 32 -19.5746 2.00000 33 -19.5609 2.00000 34 -19.5605 2.00000 35 -19.5532 2.00000 36 -19.4844 2.00000 37 -19.3652 2.00000 38 -19.3565 2.00000 39 -19.3237 2.00000 40 -19.3039 2.00000 41 -19.3025 2.00000 42 -19.2976 2.00000 43 -19.2501 2.00000 44 -19.2460 2.00000 45 -19.2417 2.00000 46 -19.2207 2.00000 47 -19.1935 2.00000 48 -19.1693 2.00000 49 -19.1418 2.00000 50 -19.1396 2.00000 51 -18.9081 2.00000 52 -18.8681 2.00000 53 -18.8528 2.00000 54 -18.8406 2.00000 55 -18.8248 2.00000 56 -18.8053 2.00000 57 -18.7898 2.00000 58 -18.7888 2.00000 59 -18.7591 2.00000 60 -18.7447 2.00000 61 -18.7079 2.00000 62 -18.6887 2.00000 63 -13.4801 2.00000 64 -13.4781 2.00000 65 -13.0331 2.00000 66 -13.0311 2.00000 67 -12.9097 2.00000 68 -12.9076 2.00000 69 -12.7686 2.00000 70 -12.7639 2.00000 71 -11.6023 2.00000 72 -11.6015 2.00000 73 -11.5869 2.00000 74 -11.5835 2.00000 75 -11.5519 2.00000 76 -11.5516 2.00000 77 -11.1657 2.00000 78 -11.1564 2.00000 79 -11.1530 2.00000 80 -11.1415 2.00000 81 -11.1281 2.00000 82 -11.1236 2.00000 83 -11.1173 2.00000 84 -11.1112 2.00000 85 -11.1014 2.00000 86 -11.0936 2.00000 87 -11.0775 2.00000 88 -11.0733 2.00000 89 -11.0505 2.00000 90 -11.0504 2.00000 91 -11.0486 2.00000 92 -11.0453 2.00000 93 -11.0363 2.00000 94 -11.0350 2.00000 95 -9.5491 2.00000 96 -9.3613 2.00000 97 -9.3162 2.00000 98 -9.1396 2.00000 99 -9.0049 2.00000 100 -8.8304 2.00000 101 -8.8259 2.00000 102 -8.6606 2.00000 103 -8.0533 2.00000 104 -7.9957 2.00000 105 -7.8121 2.00000 106 -7.8100 2.00000 107 -7.7540 2.00000 108 -7.7200 2.00000 109 -7.6881 2.00000 110 -7.6762 2.00000 111 -7.5846 2.00000 112 -7.5541 2.00000 113 -7.5226 2.00000 114 -7.5190 2.00000 115 -7.4701 2.00000 116 -7.4383 2.00000 117 -7.4295 2.00000 118 -7.4043 2.00000 119 -7.3662 2.00000 120 -7.3273 2.00000 121 -7.2842 2.00000 122 -7.2133 2.00000 123 -7.1643 2.00000 124 -7.1262 2.00000 125 -7.0428 2.00000 126 -6.9378 2.00000 127 -6.9296 2.00000 128 -6.9265 2.00000 129 -6.8354 2.00000 130 -6.7555 2.00000 131 -6.6904 2.00000 132 -6.6713 2.00000 133 -6.6557 2.00000 134 -6.6074 2.00000 135 -6.5519 2.00000 136 -6.5102 2.00000 137 -6.4229 2.00000 138 -6.3184 2.00000 139 -6.2997 2.00000 140 -6.2557 2.00000 141 -6.2464 2.00000 142 -6.1907 2.00000 143 -6.1371 2.00000 144 -6.0807 2.00000 145 -5.9317 2.00000 146 -5.8726 2.00000 147 -5.7213 2.00000 148 -5.7037 2.00000 149 -5.4204 2.00000 150 -5.3277 2.00000 151 -5.2491 2.00000 152 -5.1911 2.00000 153 -5.0518 2.00000 154 -5.0015 2.00000 155 -4.8912 2.00000 156 -4.7710 2.00000 157 -4.7282 2.00000 158 -4.7195 2.00000 159 -4.6930 2.00000 160 -4.6917 2.00000 161 -4.6205 2.00000 162 -4.5799 2.00000 163 -4.5455 2.00000 164 -4.4595 2.00000 165 -4.3300 2.00000 166 -4.3126 2.00000 167 -4.2636 2.00000 168 -4.2198 2.00000 169 -3.8992 2.00000 170 -3.8577 2.00000 171 -3.8234 2.00000 172 -3.7555 2.00000 173 -3.6780 2.00000 174 -3.6692 2.00000 175 -3.5489 2.00000 176 -3.5368 2.00000 177 -3.4283 2.00000 178 -3.4062 2.00000 179 -3.3387 2.00000 180 -3.3070 2.00000 181 -3.3014 2.00000 182 -3.2984 2.00000 183 -3.2701 2.00000 184 -3.2319 2.00000 185 -3.2206 2.00000 186 -3.1831 2.00000 187 -3.1566 2.00000 188 -3.1398 2.00000 189 -3.1244 2.00000 190 -3.1231 2.00000 191 -3.0890 2.00000 192 -3.0756 2.00000 193 -3.0566 2.00000 194 -3.0205 2.00000 195 -2.9009 2.00000 196 -2.8964 2.00000 197 -2.8410 2.00000 198 -2.7981 2.00000 199 -2.7852 2.00000 200 -2.7791 2.00000 201 -2.7441 2.00000 202 -2.7389 2.00000 203 -2.6046 2.00000 204 -2.5927 2.00000 205 -2.5796 2.00000 206 -2.5628 2.00000 207 -2.4831 2.00000 208 -2.4779 2.00000 209 -2.4035 2.00000 210 -2.3244 2.00000 211 -2.3098 2.00000 212 -2.2864 2.00000 213 -2.2792 2.00000 214 -2.2732 2.00000 215 -2.2617 2.00000 216 -2.2163 2.00000 217 -2.1695 2.00000 218 -2.1303 2.00000 219 -2.0110 2.00000 220 -1.9520 2.00000 221 -1.8811 2.00000 222 -1.8637 2.00000 223 -1.8530 2.00000 224 -1.8530 2.00000 225 -1.7904 2.00000 226 -1.7790 2.00000 227 -1.7778 2.00000 228 -1.7561 2.00000 229 -1.6121 2.00000 230 -1.5940 2.00000 231 -1.5931 2.00000 232 -1.5845 2.00000 233 -1.5278 2.00000 234 -1.5058 2.00000 235 -1.4294 2.00000 236 -1.4271 2.00000 237 -1.4039 2.00000 238 -1.3511 2.00000 239 -1.3492 2.00000 240 -1.3140 2.00000 241 -1.3097 2.00000 242 -1.3055 2.00000 243 -1.2979 2.00000 244 -1.2893 2.00000 245 -1.2427 2.00000 246 -1.2339 2.00000 247 -1.2015 2.00000 248 -1.1664 2.00000 249 -1.1230 2.00000 250 -1.1106 2.00000 251 -1.0686 2.00000 252 -1.0635 2.00000 253 -1.0582 2.00000 254 -1.0354 2.00000 255 -0.9954 2.00000 256 -0.9877 2.00000 257 -0.9673 2.00000 258 -0.9555 2.00000 259 -0.9517 2.00000 260 -0.9351 2.00000 261 -0.9318 2.00000 262 -0.9242 2.00000 263 -0.9058 2.00000 264 -0.8961 2.00000 265 -0.8288 2.00000 266 -0.7985 2.00000 267 -0.7904 2.00000 268 -0.7372 2.00000 269 -0.7215 2.00000 270 -0.6984 2.00000 271 -0.6811 2.00000 272 -0.6528 2.00000 273 -0.6524 2.00000 274 -0.6318 2.00000 275 -0.5891 2.00000 276 -0.5647 2.00000 277 -0.5395 2.00000 278 -0.4517 2.00000 279 -0.3721 2.00000 280 -0.3410 2.00000 281 5.4926 0.00000 282 5.6895 0.00000 283 5.9021 0.00000 284 5.9046 0.00000 285 6.1139 0.00000 286 6.1992 0.00000 287 6.3724 0.00000 288 6.7626 0.00000 289 6.9558 0.00000 290 6.9564 0.00000 291 7.1445 0.00000 292 7.1555 0.00000 293 7.2169 0.00000 294 7.2299 0.00000 295 7.3411 0.00000 296 7.3717 0.00000 297 7.4416 0.00000 298 7.4453 0.00000 299 7.5669 0.00000 300 7.5781 0.00000 301 7.6527 0.00000 302 7.6567 0.00000 303 7.7214 0.00000 304 7.7780 0.00000 305 7.7816 0.00000 306 7.7824 0.00000 307 7.8665 0.00000 308 7.8877 0.00000 309 7.9055 0.00000 310 7.9485 0.00000 311 7.9746 0.00000 312 8.0030 0.00000 313 8.0210 0.00000 314 8.0696 0.00000 315 8.1225 0.00000 316 8.1423 0.00000 317 8.1518 0.00000 318 8.1903 0.00000 319 8.1992 0.00000 320 8.2487 0.00000 321 8.2657 0.00000 322 8.2910 0.00000 323 8.3373 0.00000 324 8.3778 0.00000 325 8.4020 0.00000 326 8.4094 0.00000 327 8.5001 0.00000 328 8.5319 0.00000 329 8.5472 0.00000 330 8.6642 0.00000 331 8.6792 0.00000 332 8.6906 0.00000 333 8.7082 0.00000 334 8.7405 0.00000 335 8.7478 0.00000 336 8.8161 0.00000 337 8.8222 0.00000 338 8.8313 0.00000 339 8.8852 0.00000 340 8.9419 0.00000 341 8.9570 0.00000 342 8.9654 0.00000 343 8.9919 0.00000 344 9.0375 0.00000 345 9.0535 0.00000 346 9.0710 0.00000 347 9.1315 0.00000 348 9.1805 0.00000 349 9.1978 0.00000 350 9.2060 0.00000 351 9.2425 0.00000 352 9.2472 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.130 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.130 -2.146 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.752 -0.000 -0.000 -16.505 -0.000 -0.000 -0.001 -0.001 -0.000 -16.753 0.001 -0.000 -16.506 0.001 -0.001 -0.002 -0.000 0.001 -16.754 -0.000 0.001 -16.507 -0.000 -0.000 -16.505 -0.000 -0.000 -16.255 -0.000 -0.000 -0.001 -0.001 -0.000 -16.506 0.001 -0.000 -16.256 0.001 -0.001 -0.002 -0.000 0.001 -16.507 -0.000 0.001 -16.257 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.019 -0.027 0.000 0.020 0.027 0.000 0.000 0.000 -0.001 0.001 -0.007 0.219 0.000 0.090 0.030 0.000 -0.077 -0.015 0.000 0.000 0.002 -0.000 -0.001 0.000 0.000 3.346 0.000 0.000 -1.320 0.000 0.000 0.033 0.012 0.000 0.000 0.000 -0.019 0.090 0.000 3.295 0.009 0.000 -1.288 -0.001 0.000 0.000 0.035 -0.016 -0.009 -0.027 0.030 0.000 0.009 3.229 0.000 -0.001 -1.226 0.000 0.000 -0.023 -0.012 -0.003 0.000 0.000 -1.320 0.000 0.000 1.305 0.000 0.000 -0.026 -0.011 0.000 0.000 0.000 0.020 -0.077 0.000 -1.288 -0.001 0.000 1.292 -0.006 0.000 0.000 -0.028 0.016 0.008 0.027 -0.015 0.000 -0.001 -1.226 0.000 -0.006 1.233 0.000 0.000 0.018 0.012 0.005 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.012 0.000 0.000 -0.011 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.002 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.016 -0.012 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.009 -0.003 0.000 0.008 0.005 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2986086 Edisp (eV): -12.59183 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.51175 1156.51175 1156.51175 Ewald -5218.20247 -8210.42800 -7458.39741 -0.00000 0.00000 424.74694 Hartree 5990.36303 3903.91073 4284.48567 -0.00001 0.00006 286.89227 E(xc) -2509.77022 -2513.93791 -2511.92143 0.00013 0.00002 1.20708 Local -9053.98358 -4165.24101 -5144.36448 0.00173 -0.00005 -683.96800 n-local -688.34643 -696.25954 -691.14744 -0.01482 0.00035 -1.24497 augment 157.27678 169.01784 157.94028 -0.00133 0.00013 -1.19845 Kinetic 10180.27739 10370.91765 10220.77879 0.06205 -0.00021 -26.94527 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.76367 -14.44948 -13.66951 -0.00000 0.00000 0.32791 ------------------------------------------------------------------------------------- Total 0.36259 0.04204 0.21622 0.00000 0.00000 -0.18250 in kB 0.38909 0.04511 0.23202 0.00000 0.00000 -0.19584 external pressure = 0.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.05 direct lattice vectors reciprocal lattice vectors 19.705181307 0.000000000 -0.088459546 0.050768628 -0.062399084 0.004578627 9.852590654 8.012938091 -0.044229773 0.000000000 0.124798169 0.000000000 -0.853136595 0.000000000 9.459729975 0.000474746 0.000000000 0.105754078 length of vectors 19.705379860 12.699711639 9.498122617 0.080573340 0.124798169 0.105755144 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.328E-05 0.560E+02 0.131E+03 0.145E-10 -.565E+02 0.640E+00 0.000E+00 0.539E+00 -.125E-02 0.283E-06 0.921E-03 0.132E+03 -.328E-05 -.560E+02 -.131E+03 -.960E-11 0.565E+02 -.640E+00 0.000E+00 -.539E+00 0.125E-02 -.283E-06 -.921E-03 -.132E+03 -.457E-05 0.511E+02 0.131E+03 0.141E-11 -.518E+02 0.106E+01 -.169E-20 0.573E+00 0.173E-02 -.197E-06 0.547E-03 0.132E+03 0.457E-05 -.511E+02 -.131E+03 -.439E-13 0.518E+02 -.106E+01 0.169E-20 -.573E+00 -.173E-02 0.197E-06 -.547E-03 -.323E+02 -.766E+02 -.648E+02 0.318E+02 0.759E+02 0.654E+02 0.443E+00 0.618E+00 -.548E+00 -.730E-03 0.159E-02 -.745E-03 0.323E+02 -.766E+02 0.648E+02 -.318E+02 0.759E+02 -.654E+02 -.443E+00 0.618E+00 0.548E+00 0.730E-03 0.159E-02 0.746E-03 0.323E+02 0.766E+02 0.648E+02 -.318E+02 -.759E+02 -.654E+02 -.443E+00 -.618E+00 0.548E+00 0.730E-03 -.159E-02 0.745E-03 -.323E+02 0.766E+02 -.648E+02 0.318E+02 -.759E+02 0.654E+02 0.443E+00 -.618E+00 -.548E+00 -.730E-03 -.159E-02 -.746E-03 -.756E-12 0.416E-14 -.201E-11 0.667E-12 0.331E-13 -.997E-13 -.151E-27 0.000E+00 0.000E+00 0.717E-12 0.121E-12 -.648E-12 0.200E-13 0.160E-12 0.551E-13 0.105E-11 0.155E-13 0.683E-12 -.235E-26 0.000E+00 0.404E-27 0.726E-12 0.116E-11 -.141E-12 -.557E-13 -.637E-13 -.164E-13 -.121E-11 -.532E-12 -.273E-12 -.202E-27 0.000E+00 0.000E+00 -.354E-12 0.287E-12 -.122E-11 -.401E-12 -.380E-12 0.188E-11 -.303E-12 0.236E-12 0.648E-12 0.404E-27 0.000E+00 -.808E-27 -.102E-13 -.843E-12 -.849E-13 -.203E+01 0.396E+01 0.759E+01 0.199E+01 -.390E+01 -.831E+01 0.259E-01 -.299E-01 0.701E+00 0.503E-03 0.683E-03 0.276E-03 0.203E+01 0.396E+01 -.759E+01 -.199E+01 -.390E+01 0.831E+01 -.259E-01 -.299E-01 -.701E+00 -.503E-03 0.683E-03 -.276E-03 0.203E+01 -.396E+01 -.759E+01 -.199E+01 0.390E+01 0.831E+01 -.259E-01 0.299E-01 -.701E+00 -.503E-03 -.683E-03 -.276E-03 -.203E+01 -.396E+01 0.759E+01 0.199E+01 0.390E+01 -.831E+01 0.259E-01 0.299E-01 0.701E+00 0.503E-03 -.683E-03 0.276E-03 -.626E+02 -.289E+01 -.144E+01 0.617E+02 0.136E+01 0.275E+01 0.919E+00 0.157E+01 -.134E+01 -.205E-02 0.390E-02 -.163E-02 0.626E+02 -.289E+01 0.144E+01 -.617E+02 0.136E+01 -.275E+01 -.919E+00 0.157E+01 0.134E+01 0.205E-02 0.390E-02 0.162E-02 0.626E+02 0.289E+01 0.144E+01 -.617E+02 -.136E+01 -.275E+01 -.919E+00 -.157E+01 0.134E+01 0.205E-02 -.390E-02 0.163E-02 -.626E+02 0.289E+01 -.144E+01 0.617E+02 -.136E+01 0.275E+01 0.919E+00 -.157E+01 -.134E+01 -.205E-02 -.390E-02 -.162E-02 0.380E+02 0.488E+01 0.731E+01 -.402E+02 -.463E+01 -.664E+01 0.219E+01 -.248E+00 -.674E+00 -.207E-03 0.569E-03 -.323E-02 -.380E+02 0.488E+01 -.731E+01 0.402E+02 -.463E+01 0.664E+01 -.219E+01 -.248E+00 0.674E+00 0.207E-03 0.569E-03 0.323E-02 -.380E+02 -.488E+01 -.731E+01 0.402E+02 0.463E+01 0.664E+01 -.219E+01 0.248E+00 0.674E+00 0.207E-03 -.569E-03 0.323E-02 0.380E+02 -.488E+01 0.731E+01 -.402E+02 0.463E+01 -.664E+01 0.219E+01 0.248E+00 -.674E+00 -.207E-03 -.569E-03 -.323E-02 0.287E+02 -.314E-05 -.581E+02 -.292E+02 -.915E-12 0.584E+02 0.486E+00 0.000E+00 -.285E+00 -.232E-03 0.516E-07 0.284E-02 -.287E+02 0.314E-05 0.581E+02 0.292E+02 0.184E-11 -.584E+02 -.486E+00 0.000E+00 0.285E+00 0.232E-03 -.516E-07 -.284E-02 0.231E+02 -.191E-05 0.822E+02 -.233E+02 -.857E-11 -.827E+02 0.224E+00 0.108E-18 0.621E+00 -.287E-02 0.309E-06 -.659E-03 -.231E+02 0.191E-05 -.822E+02 0.233E+02 0.551E-11 0.827E+02 -.224E+00 -.108E-18 -.621E+00 0.287E-02 -.309E-06 0.659E-03 0.219E+02 -.830E+02 0.318E+02 -.221E+02 0.833E+02 -.322E+02 0.227E+00 -.175E+00 0.371E+00 -.142E-02 0.120E-02 -.784E-03 -.219E+02 -.830E+02 -.318E+02 0.221E+02 0.833E+02 0.322E+02 -.227E+00 -.175E+00 -.371E+00 0.142E-02 0.120E-02 0.784E-03 -.219E+02 0.830E+02 -.318E+02 0.221E+02 -.833E+02 0.322E+02 -.227E+00 0.175E+00 -.371E+00 0.142E-02 -.120E-02 0.784E-03 0.219E+02 0.830E+02 0.318E+02 -.221E+02 -.833E+02 -.322E+02 0.227E+00 0.175E+00 0.371E+00 -.142E-02 -.120E-02 -.784E-03 0.331E+02 -.207E+03 0.989E+02 -.432E+02 0.242E+03 -.119E+03 0.101E+02 -.349E+02 0.199E+02 0.400E-03 -.790E-03 0.193E-02 -.331E+02 -.207E+03 -.989E+02 0.432E+02 0.242E+03 0.119E+03 -.101E+02 -.349E+02 -.199E+02 -.401E-03 -.790E-03 -.193E-02 -.331E+02 0.207E+03 -.989E+02 0.432E+02 -.242E+03 0.119E+03 -.101E+02 0.349E+02 -.199E+02 -.400E-03 0.790E-03 -.193E-02 0.331E+02 0.207E+03 0.989E+02 -.432E+02 -.242E+03 -.119E+03 0.101E+02 0.349E+02 0.199E+02 0.401E-03 0.790E-03 0.193E-02 -.295E+01 0.221E+03 0.124E+03 -.630E+01 -.256E+03 -.147E+03 0.926E+01 0.348E+02 0.225E+02 -.296E-03 0.175E-02 0.140E-02 0.295E+01 0.221E+03 -.124E+03 0.630E+01 -.256E+03 0.147E+03 -.926E+01 0.348E+02 -.225E+02 0.295E-03 0.175E-02 -.140E-02 0.295E+01 -.221E+03 -.124E+03 0.630E+01 0.256E+03 0.147E+03 -.926E+01 -.348E+02 -.225E+02 0.296E-03 -.175E-02 -.140E-02 -.295E+01 -.221E+03 0.124E+03 -.630E+01 0.256E+03 -.147E+03 0.926E+01 -.348E+02 0.225E+02 -.295E-03 -.175E-02 0.140E-02 0.302E+02 -.302E+01 -.248E+03 -.447E+02 0.260E+01 0.290E+03 0.146E+02 0.393E+00 -.421E+02 0.237E-03 0.220E-02 -.345E-02 -.302E+02 -.302E+01 0.248E+03 0.447E+02 0.260E+01 -.290E+03 -.146E+02 0.393E+00 0.421E+02 -.237E-03 0.220E-02 0.345E-02 -.302E+02 0.302E+01 0.248E+03 0.447E+02 -.260E+01 -.290E+03 -.146E+02 -.393E+00 0.421E+02 -.237E-03 -.220E-02 0.345E-02 0.302E+02 0.302E+01 -.248E+03 -.447E+02 -.260E+01 0.290E+03 0.146E+02 -.393E+00 -.421E+02 0.237E-03 -.220E-02 -.345E-02 -.170E+02 -.203E+03 0.110E+03 0.894E+01 0.237E+03 -.127E+03 0.814E+01 -.339E+02 0.178E+02 -.186E-02 0.272E-02 0.892E-04 0.170E+02 -.203E+03 -.110E+03 -.894E+01 0.237E+03 0.127E+03 -.814E+01 -.339E+02 -.178E+02 0.186E-02 0.272E-02 -.891E-04 0.170E+02 0.203E+03 -.110E+03 -.894E+01 -.237E+03 0.127E+03 -.814E+01 0.339E+02 -.178E+02 0.186E-02 -.272E-02 -.892E-04 -.170E+02 0.203E+03 0.110E+03 0.894E+01 -.237E+03 -.127E+03 0.814E+01 0.339E+02 0.178E+02 -.186E-02 -.272E-02 0.891E-04 0.252E+02 0.198E+03 0.109E+03 -.361E+02 -.232E+03 -.127E+03 0.110E+02 0.341E+02 0.182E+02 0.208E-02 0.334E-02 0.781E-03 -.252E+02 0.198E+03 -.109E+03 0.361E+02 -.232E+03 0.127E+03 -.110E+02 0.341E+02 -.182E+02 -.208E-02 0.334E-02 -.781E-03 -.252E+02 -.198E+03 -.109E+03 0.361E+02 0.232E+03 0.127E+03 -.110E+02 -.341E+02 -.182E+02 -.208E-02 -.334E-02 -.781E-03 0.252E+02 -.198E+03 0.109E+03 -.361E+02 0.232E+03 -.127E+03 0.110E+02 -.341E+02 0.182E+02 0.208E-02 -.334E-02 0.781E-03 0.382E+02 0.108E+01 -.212E+03 -.496E+02 0.682E+00 0.250E+03 0.115E+02 -.177E+01 -.379E+02 0.120E-02 -.396E-03 -.102E-02 -.382E+02 0.108E+01 0.212E+03 0.496E+02 0.682E+00 -.250E+03 -.115E+02 -.177E+01 0.379E+02 -.120E-02 -.396E-03 0.102E-02 -.382E+02 -.108E+01 0.212E+03 0.496E+02 -.682E+00 -.250E+03 -.115E+02 0.177E+01 0.379E+02 -.120E-02 0.396E-03 0.102E-02 0.382E+02 -.108E+01 -.212E+03 -.496E+02 -.682E+00 0.250E+03 0.115E+02 0.177E+01 -.379E+02 0.120E-02 0.396E-03 -.102E-02 -.251E+03 -.478E+02 -.900E+01 0.292E+03 0.540E+02 0.123E+02 -.408E+02 -.625E+01 -.331E+01 -.252E-02 0.173E-02 0.342E-03 0.251E+03 -.478E+02 0.900E+01 -.292E+03 0.540E+02 -.123E+02 0.408E+02 -.625E+01 0.331E+01 0.252E-02 0.173E-02 -.342E-03 0.251E+03 0.478E+02 0.900E+01 -.292E+03 -.540E+02 -.123E+02 0.408E+02 0.625E+01 0.331E+01 0.252E-02 -.173E-02 -.342E-03 -.251E+03 0.478E+02 -.900E+01 0.292E+03 -.540E+02 0.123E+02 -.408E+02 0.625E+01 -.331E+01 -.252E-02 -.173E-02 0.342E-03 -.265E+03 0.183E+02 0.196E+01 0.312E+03 -.191E+02 -.128E+01 -.467E+02 0.744E+00 -.713E+00 -.149E-02 -.243E-03 0.825E-03 0.265E+03 0.183E+02 -.196E+01 -.312E+03 -.191E+02 0.128E+01 0.467E+02 0.744E+00 0.713E+00 0.149E-02 -.243E-03 -.825E-03 0.265E+03 -.183E+02 -.196E+01 -.312E+03 0.191E+02 0.128E+01 0.467E+02 -.744E+00 0.713E+00 0.149E-02 0.243E-03 -.825E-03 -.265E+03 -.183E+02 0.196E+01 0.312E+03 0.191E+02 -.128E+01 -.467E+02 -.744E+00 -.713E+00 -.149E-02 0.243E-03 0.825E-03 0.312E+01 0.144E-04 -.115E+03 -.160E+02 -.410E-11 0.808E+02 0.128E+02 0.000E+00 0.341E+02 0.123E-02 -.173E-06 0.305E-02 -.312E+01 -.144E-04 0.115E+03 0.160E+02 0.510E-11 -.808E+02 -.128E+02 0.000E+00 -.341E+02 -.123E-02 0.173E-06 -.305E-02 0.368E+01 0.426E-05 -.118E+03 -.951E+01 0.156E-11 0.851E+02 0.582E+01 0.000E+00 0.326E+02 -.134E-02 0.426E-07 -.115E-02 -.368E+01 -.426E-05 0.118E+03 0.951E+01 -.120E-11 -.851E+02 -.582E+01 0.000E+00 -.326E+02 0.134E-02 -.426E-07 0.115E-02 0.224E+02 0.563E+02 0.168E+01 -.261E+02 -.243E+02 -.128E+02 0.373E+01 -.320E+02 0.111E+02 -.417E-03 -.110E-02 -.943E-03 -.224E+02 0.563E+02 -.168E+01 0.261E+02 -.243E+02 0.128E+02 -.373E+01 -.320E+02 -.111E+02 0.417E-03 -.110E-02 0.944E-03 -.224E+02 -.563E+02 -.168E+01 0.261E+02 0.243E+02 0.128E+02 -.373E+01 0.320E+02 -.111E+02 0.417E-03 0.110E-02 0.943E-03 0.224E+02 -.563E+02 0.168E+01 -.261E+02 0.243E+02 -.128E+02 0.373E+01 0.320E+02 0.111E+02 -.417E-03 0.110E-02 -.944E-03 0.166E+02 -.103E+03 0.160E+03 -.508E+02 0.954E+02 -.179E+03 0.341E+02 0.774E+01 0.195E+02 -.147E-03 0.534E-02 -.598E-03 -.166E+02 -.103E+03 -.160E+03 0.508E+02 0.954E+02 0.179E+03 -.341E+02 0.774E+01 -.195E+02 0.147E-03 0.534E-02 0.598E-03 -.166E+02 0.103E+03 -.160E+03 0.508E+02 -.954E+02 0.179E+03 -.341E+02 -.774E+01 -.195E+02 0.147E-03 -.534E-02 0.598E-03 0.166E+02 0.103E+03 0.160E+03 -.508E+02 -.954E+02 -.179E+03 0.341E+02 -.774E+01 0.195E+02 -.147E-03 -.534E-02 -.598E-03 0.236E+02 0.144E+03 0.326E+02 -.588E+02 -.137E+03 -.208E+02 0.352E+02 -.748E+01 -.117E+02 -.509E-03 -.155E-02 -.412E-02 -.236E+02 0.144E+03 -.326E+02 0.588E+02 -.137E+03 0.208E+02 -.352E+02 -.748E+01 0.117E+02 0.506E-03 -.155E-02 0.412E-02 -.236E+02 -.144E+03 -.326E+02 0.588E+02 0.137E+03 0.208E+02 -.352E+02 0.748E+01 0.117E+02 0.509E-03 0.155E-02 0.412E-02 0.236E+02 -.144E+03 0.326E+02 -.588E+02 0.137E+03 -.208E+02 0.352E+02 0.748E+01 -.117E+02 -.506E-03 0.155E-02 -.412E-02 -.181E+02 0.365E+02 -.285E+02 0.390E+02 -.143E+02 0.407E+02 -.208E+02 -.223E+02 -.122E+02 -.171E-03 -.855E-03 0.998E-03 0.181E+02 0.365E+02 0.285E+02 -.390E+02 -.143E+02 -.407E+02 0.208E+02 -.223E+02 0.122E+02 0.170E-03 -.855E-03 -.998E-03 0.181E+02 -.365E+02 0.285E+02 -.390E+02 0.143E+02 -.407E+02 0.208E+02 0.223E+02 0.122E+02 0.171E-03 0.855E-03 -.998E-03 -.181E+02 -.365E+02 -.285E+02 0.390E+02 0.143E+02 0.407E+02 -.208E+02 0.223E+02 -.122E+02 -.170E-03 0.855E-03 0.998E-03 0.292E+02 0.156E-04 -.532E+02 -.577E+02 0.368E-11 0.306E+02 0.285E+02 0.271E-19 0.226E+02 -.189E-02 0.207E-06 -.937E-03 -.292E+02 -.156E-04 0.532E+02 0.577E+02 -.337E-11 -.306E+02 -.285E+02 -.271E-19 -.226E+02 0.189E-02 -.207E-06 0.937E-03 -.702E+02 0.754E-05 -.397E+02 0.781E+02 -.411E-12 0.416E+02 -.787E+01 0.000E+00 -.180E+01 0.140E-03 -.502E-07 0.383E-03 0.702E+02 -.754E-05 0.397E+02 -.781E+02 0.393E-12 -.416E+02 0.787E+01 0.000E+00 0.180E+01 -.140E-03 0.502E-07 -.383E-03 0.365E+02 0.210E-05 -.883E+02 -.409E+02 -.146E-11 0.955E+02 0.443E+01 0.000E+00 -.723E+01 0.364E-03 -.716E-07 0.533E-03 -.365E+02 -.210E-05 0.883E+02 0.409E+02 0.177E-11 -.955E+02 -.443E+01 0.000E+00 0.723E+01 -.364E-03 0.716E-07 -.533E-03 -.542E+02 0.653E-05 -.382E+02 0.611E+02 0.595E-12 0.408E+02 -.692E+01 0.847E-21 -.250E+01 -.798E-03 0.850E-08 -.302E-03 0.542E+02 -.653E-05 0.382E+02 -.611E+02 -.603E-12 -.408E+02 0.692E+01 -.847E-21 0.250E+01 0.798E-03 -.850E-08 0.302E-03 0.457E+02 0.169E-07 -.923E+02 -.506E+02 -.259E-12 0.992E+02 0.494E+01 0.000E+00 -.683E+01 0.929E-04 0.237E-07 -.372E-03 -.457E+02 -.169E-07 0.923E+02 0.506E+02 0.408E-12 -.992E+02 -.494E+01 0.000E+00 0.683E+01 -.929E-04 -.237E-07 0.372E-03 -.365E+02 0.275E+02 -.485E+02 0.410E+02 -.294E+02 0.538E+02 -.444E+01 0.190E+01 -.515E+01 0.123E-03 -.256E-03 -.149E-04 0.365E+02 0.275E+02 0.485E+02 -.410E+02 -.294E+02 -.538E+02 0.444E+01 0.190E+01 0.515E+01 -.123E-03 -.256E-03 0.150E-04 0.365E+02 -.275E+02 0.485E+02 -.410E+02 0.294E+02 -.538E+02 0.444E+01 -.190E+01 0.515E+01 -.123E-03 0.256E-03 0.149E-04 -.365E+02 -.275E+02 -.485E+02 0.410E+02 0.294E+02 0.538E+02 -.444E+01 -.190E+01 -.515E+01 0.123E-03 0.256E-03 -.150E-04 0.424E+02 0.663E+02 0.175E+02 -.469E+02 -.725E+02 -.191E+02 0.447E+01 0.615E+01 0.158E+01 -.111E-03 -.422E-03 -.252E-03 -.424E+02 0.663E+02 -.175E+02 0.469E+02 -.725E+02 0.191E+02 -.447E+01 0.615E+01 -.158E+01 0.111E-03 -.422E-03 0.252E-03 -.424E+02 -.663E+02 -.175E+02 0.469E+02 0.725E+02 0.191E+02 -.447E+01 -.615E+01 -.158E+01 0.111E-03 0.422E-03 0.252E-03 0.424E+02 -.663E+02 0.175E+02 -.469E+02 0.725E+02 -.191E+02 0.447E+01 -.615E+01 0.158E+01 -.111E-03 0.422E-03 -.252E-03 -.628E+02 -.196E+02 0.449E+02 0.699E+02 0.195E+02 -.483E+02 -.702E+01 0.153E+00 0.332E+01 -.175E-03 0.621E-03 0.169E-04 0.628E+02 -.196E+02 -.449E+02 -.699E+02 0.195E+02 0.483E+02 0.702E+01 0.153E+00 -.332E+01 0.174E-03 0.621E-03 -.169E-04 0.628E+02 0.196E+02 -.449E+02 -.699E+02 -.195E+02 0.483E+02 0.702E+01 -.153E+00 -.332E+01 0.175E-03 -.621E-03 -.169E-04 -.628E+02 0.196E+02 0.449E+02 0.699E+02 -.195E+02 -.483E+02 -.702E+01 -.153E+00 0.332E+01 -.174E-03 -.621E-03 0.169E-04 -.165E+02 -.456E+02 -.233E+02 0.174E+02 0.492E+02 0.302E+02 -.981E+00 -.361E+01 -.691E+01 -.429E-04 0.651E-03 0.369E-03 0.165E+02 -.456E+02 0.233E+02 -.174E+02 0.492E+02 -.302E+02 0.981E+00 -.361E+01 0.691E+01 0.428E-04 0.651E-03 -.369E-03 0.165E+02 0.456E+02 0.233E+02 -.174E+02 -.492E+02 -.302E+02 0.981E+00 0.361E+01 0.691E+01 0.429E-04 -.651E-03 -.369E-03 -.165E+02 0.456E+02 -.233E+02 0.174E+02 -.492E+02 0.302E+02 -.981E+00 0.361E+01 -.691E+01 -.428E-04 -.651E-03 0.369E-03 -.354E+02 0.157E+02 0.597E+02 0.388E+02 -.133E+02 -.666E+02 -.336E+01 -.249E+01 0.698E+01 0.331E-03 -.688E-04 -.925E-03 0.354E+02 0.157E+02 -.597E+02 -.388E+02 -.133E+02 0.666E+02 0.336E+01 -.249E+01 -.698E+01 -.331E-03 -.689E-04 0.925E-03 0.354E+02 -.157E+02 -.597E+02 -.388E+02 0.133E+02 0.666E+02 0.336E+01 0.249E+01 -.698E+01 -.331E-03 0.688E-04 0.925E-03 -.354E+02 -.157E+02 0.597E+02 0.388E+02 0.133E+02 -.666E+02 -.336E+01 0.249E+01 0.698E+01 0.331E-03 0.689E-04 -.925E-03 -.453E+02 0.654E+02 -.153E+02 0.501E+02 -.710E+02 0.187E+02 -.482E+01 0.562E+01 -.340E+01 0.633E-03 -.105E-02 0.677E-05 0.453E+02 0.654E+02 0.153E+02 -.501E+02 -.710E+02 -.187E+02 0.482E+01 0.562E+01 0.340E+01 -.633E-03 -.105E-02 -.667E-05 0.453E+02 -.654E+02 0.153E+02 -.501E+02 0.710E+02 -.187E+02 0.482E+01 -.562E+01 0.340E+01 -.633E-03 0.105E-02 -.677E-05 -.453E+02 -.654E+02 -.153E+02 0.501E+02 0.710E+02 0.187E+02 -.482E+01 -.562E+01 -.340E+01 0.633E-03 0.105E-02 0.667E-05 -.106E+01 0.806E+02 -.529E+01 0.160E+01 -.882E+02 0.498E+01 -.580E+00 0.765E+01 0.301E+00 -.359E-05 -.443E-03 0.195E-03 0.106E+01 0.806E+02 0.529E+01 -.160E+01 -.882E+02 -.498E+01 0.580E+00 0.765E+01 -.301E+00 0.359E-05 -.443E-03 -.195E-03 0.106E+01 -.806E+02 0.529E+01 -.160E+01 0.882E+02 -.498E+01 0.580E+00 -.765E+01 -.301E+00 0.359E-05 0.443E-03 -.195E-03 -.106E+01 -.806E+02 -.529E+01 0.160E+01 0.882E+02 0.498E+01 -.580E+00 -.765E+01 0.301E+00 -.359E-05 0.443E-03 0.195E-03 0.432E+02 -.102E+02 0.221E+02 -.497E+02 0.118E+02 -.261E+02 0.648E+01 -.168E+01 0.397E+01 -.224E-03 -.113E-03 -.816E-04 -.432E+02 -.102E+02 -.221E+02 0.497E+02 0.118E+02 0.261E+02 -.648E+01 -.168E+01 -.397E+01 0.224E-03 -.113E-03 0.816E-04 -.432E+02 0.102E+02 -.221E+02 0.497E+02 -.118E+02 0.261E+02 -.648E+01 0.168E+01 -.397E+01 0.224E-03 0.113E-03 0.816E-04 0.432E+02 0.102E+02 0.221E+02 -.497E+02 -.118E+02 -.261E+02 0.648E+01 0.168E+01 0.397E+01 -.224E-03 0.113E-03 -.816E-04 -.590E+02 0.321E-05 0.179E+02 0.659E+02 0.642E-12 -.205E+02 -.690E+01 0.000E+00 0.265E+01 0.949E-04 0.482E-07 -.227E-03 0.590E+02 -.321E-05 -.179E+02 -.659E+02 -.571E-12 0.205E+02 0.690E+01 0.000E+00 -.265E+01 -.949E-04 -.482E-07 0.227E-03 0.121E+02 0.162E-05 -.803E+02 -.125E+02 0.765E-12 0.885E+02 0.325E+00 0.000E+00 -.813E+01 -.282E-03 -.295E-08 0.297E-03 -.121E+02 -.162E-05 0.803E+02 0.125E+02 -.122E-12 -.885E+02 -.325E+00 0.000E+00 0.813E+01 0.282E-03 0.295E-08 -.297E-03 ----------------------------------------------------------------------------------------------- -.193E-09 -.136E-09 0.219E-09 0.442E-12 0.613E-12 -.426E-12 -.183E-14 -.666E-14 0.888E-14 0.274E-10 0.311E-11 -.322E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35182 0.00000 3.86532 0.014308 0.000000 -0.002529 5.50022 0.00000 5.50595 -0.014308 0.000000 0.002529 2.98573 0.00000 8.94136 -0.011637 0.000000 0.004529 15.86632 0.00000 0.42991 0.011637 0.000000 -0.004529 22.83537 4.92987 7.85932 -0.007581 0.004049 -0.005556 15.72186 4.92987 1.42349 0.007581 0.004049 0.005556 5.86927 3.08307 1.46772 0.007581 -0.004049 0.005556 12.98278 3.08307 7.90355 -0.007581 -0.004049 -0.005556 9.42602 0.00000 4.68564 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.49973 4.00647 4.70775 0.000000 0.000000 0.000000 14.35232 4.00647 4.66352 0.000000 0.000000 0.000000 19.51982 3.99679 2.20081 -0.025566 0.004273 0.007349 19.03741 3.99679 7.08200 0.025566 0.004273 -0.007349 9.18482 4.01614 7.12623 0.025566 -0.004273 -0.007349 9.66723 4.01614 2.24504 -0.025566 -0.004273 0.007349 21.15653 5.30023 4.80924 -0.005187 0.024718 -0.022317 17.40069 5.30023 4.47357 0.005187 0.024718 0.022317 7.54810 2.71271 4.51780 0.005187 -0.024718 0.022317 11.30394 2.71271 4.85347 -0.005187 -0.024718 -0.022317 16.91500 2.72849 9.24117 0.050031 -0.010372 0.001937 21.64222 2.72849 0.04164 -0.050031 -0.010372 -0.001937 11.78963 5.28445 0.08587 -0.050031 0.010372 -0.001937 7.06241 5.28445 9.28540 0.050031 0.010372 0.001937 3.76449 0.00000 2.71454 -0.001696 0.000000 -0.005251 15.08756 0.00000 6.65673 0.001696 0.000000 0.005251 2.19387 0.00000 5.95039 -0.038213 0.000000 -0.013162 16.65818 0.00000 3.42088 0.038213 0.000000 0.013162 23.19545 6.24306 1.14248 0.009781 -0.006098 0.001528 15.36178 6.24306 8.14033 -0.009781 -0.006098 -0.001528 5.50919 1.76988 8.18456 -0.009781 0.006098 -0.001528 13.34286 1.76988 1.18671 0.009781 0.006098 0.001528 20.31106 3.83926 8.63309 0.009537 -0.028704 0.032619 18.24616 3.83926 0.64972 -0.009537 -0.028704 -0.032619 8.39357 4.17367 0.69395 -0.009537 0.028704 -0.032619 10.45847 4.17367 8.67732 0.009537 0.028704 0.032619 20.72352 4.16767 3.95019 -0.017900 -0.016954 -0.010052 17.83371 4.16767 5.33262 0.017900 -0.016954 0.010052 7.98112 3.84527 5.37685 0.017900 0.016954 0.010052 10.87093 3.84527 3.99442 -0.017900 0.016954 -0.010052 20.58639 5.15470 6.15850 -0.014244 -0.003484 0.040555 17.97084 5.15470 3.12431 0.014244 -0.003484 -0.040555 8.11825 2.85824 3.16854 0.014244 0.003484 -0.040555 10.73380 2.85824 6.20273 -0.014244 0.003484 0.040555 20.71786 6.59508 4.18623 0.000018 0.012376 -0.022947 17.83936 6.59508 5.09659 -0.000018 0.012376 0.022947 7.98677 1.41786 5.14081 -0.000018 -0.012376 0.022947 10.86527 1.41786 4.23046 0.000018 -0.012376 -0.022947 20.28200 1.42845 8.96690 0.008933 0.050566 0.020040 18.27523 1.42845 0.31591 -0.008933 0.050566 -0.020040 8.42264 6.58448 0.36014 -0.008933 -0.050566 -0.020040 10.42941 6.58448 9.01113 0.008933 -0.050566 0.020040 21.12291 2.95713 1.43071 0.007878 -0.007415 -0.017888 17.43432 2.95713 7.85211 -0.007878 -0.007415 0.017888 7.58173 5.05581 7.89633 -0.007878 0.007415 0.017888 11.27032 5.05581 1.47494 0.007878 0.007415 -0.017888 22.64236 5.36009 4.89375 0.032339 -0.008012 0.000346 15.91486 5.36009 4.38906 -0.032339 -0.008012 -0.000346 6.06227 2.65285 4.43329 -0.032339 0.008012 -0.000346 12.78977 2.65285 4.93798 0.032339 0.008012 0.000346 3.40942 2.69951 0.14555 0.011362 0.001345 -0.004876 15.44262 2.69951 9.22572 -0.011362 0.001345 0.004876 25.29521 5.31343 9.18149 -0.011362 -0.001345 0.004876 13.26201 5.31343 0.10132 0.011362 -0.001345 -0.004876 0.61503 0.00000 2.00066 -0.035619 0.000000 -0.053170 18.23702 0.00000 7.37061 0.035619 0.000000 0.053170 9.97661 0.00000 6.64537 -0.003390 0.000000 -0.020913 8.87543 0.00000 2.72590 0.003390 0.000000 0.020913 3.63881 2.74444 6.10893 -0.003289 0.042787 -0.023674 15.21324 2.74444 3.26234 0.003289 0.042787 0.023674 25.06583 5.26850 3.21811 0.003289 -0.042787 0.023674 13.49140 5.26850 6.06470 -0.003289 -0.042787 -0.023674 20.22902 5.83127 1.56563 -0.025337 -0.001407 -0.004435 18.32821 5.83127 7.71718 0.025337 -0.001407 0.004435 8.47562 2.18166 7.76141 0.025337 0.001407 0.004435 10.37642 2.18166 1.60986 -0.025337 0.001407 -0.004435 19.80130 2.36788 6.04390 0.018692 -0.001162 -0.016759 18.75593 2.36788 3.23891 -0.018692 -0.001162 0.016759 8.90334 5.64506 3.28314 -0.018692 0.001162 0.016759 9.94871 5.64506 6.08813 0.018692 0.001162 -0.016759 3.58539 3.01124 3.18547 0.013306 -0.026033 0.018104 15.26665 3.01124 6.18580 -0.013306 -0.026033 -0.018104 25.11924 5.00170 6.14157 -0.013306 0.026033 -0.018104 13.43798 5.00170 3.14124 0.013306 0.026033 0.018104 12.32254 0.00000 7.79431 -0.014114 0.000000 0.015290 6.52951 0.00000 1.57696 0.014114 0.000000 -0.015290 1.56749 0.00000 2.23792 0.033473 0.000000 0.025762 17.28456 0.00000 7.13335 -0.033473 0.000000 -0.025762 0.12067 0.00000 2.83552 -0.041375 0.000000 0.008269 18.73137 0.00000 6.53575 0.041375 0.000000 -0.008269 10.91066 0.00000 7.00023 -0.003763 0.000000 -0.003846 7.94138 0.00000 2.37104 0.003763 0.000000 0.003846 9.41184 0.00000 7.43637 0.000562 0.000000 0.003131 9.44020 0.00000 1.93490 -0.000562 0.000000 -0.003131 4.26600 2.45139 6.83852 0.015303 -0.024727 0.038377 14.58604 2.45139 2.53275 -0.015303 -0.024727 -0.038377 24.43863 5.56155 2.48852 -0.015303 0.024727 -0.038377 14.11859 5.56155 6.79429 0.015303 0.024727 0.038377 3.08205 1.95059 5.91673 -0.022508 -0.030031 -0.009146 15.76999 1.95059 3.45454 0.022508 -0.030031 0.009146 25.62258 6.06235 3.41031 0.022508 0.030031 0.009146 12.93464 6.06235 5.87250 -0.022508 0.030031 -0.009146 21.13421 5.81551 1.16473 0.008409 -0.020926 -0.024843 17.42301 5.81551 8.11808 -0.008409 -0.020926 0.024843 7.57042 2.19743 8.16231 -0.008409 0.020926 0.024843 11.28162 2.19743 1.20896 0.008409 0.020926 -0.024843 20.37473 6.28222 2.43274 0.004421 -0.013103 -0.007411 18.18250 6.28222 6.85008 -0.004421 -0.013103 0.007411 8.32990 1.73072 6.89431 -0.004421 0.013103 0.007411 10.52214 1.73072 2.47696 0.004421 0.013103 -0.007411 20.22753 2.65912 5.20771 0.013503 -0.001739 -0.003866 18.32970 2.65912 4.07511 -0.013503 -0.001739 0.003866 8.47711 5.35381 4.11933 -0.013503 0.001739 0.003866 10.37494 5.35381 5.25194 0.013503 0.001739 -0.003866 20.39810 1.69732 6.43894 -0.002237 -0.027277 0.003559 18.15913 1.69732 2.84387 0.002237 -0.027277 -0.003559 8.30654 6.31562 2.88810 0.002237 0.027277 -0.003559 10.54551 6.31562 6.48317 -0.002237 0.027277 0.003559 3.65239 2.02431 3.14082 -0.003231 0.001110 -0.000752 15.19966 2.02431 6.23045 0.003231 0.001110 0.000752 25.05225 5.98863 6.18622 0.003231 -0.001110 0.000752 13.50498 5.98863 3.09659 -0.003231 -0.001110 -0.000752 22.46291 3.21263 2.58995 -0.008609 0.001537 0.005410 16.09431 3.21263 6.69286 0.008609 0.001537 -0.005410 6.24172 4.80031 6.73709 0.008609 -0.001537 -0.005410 12.61032 4.80031 2.63418 -0.008609 -0.001537 0.005410 13.26246 0.00000 7.46819 0.002309 0.000000 0.026724 5.58959 0.00000 1.90308 -0.002309 0.000000 -0.026724 12.31461 0.00000 8.77513 -0.019311 0.000000 0.031732 6.53743 0.00000 0.59614 0.019311 0.000000 -0.031732 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2917759763 eV energy without entropy= -689.2917759763 energy(sigma->0) = -689.29177598 d Force = 0.1021118E-02[ 0.891E-03, 0.115E-02] d Energy = 0.1083112E-02-0.620E-04 d Force =-0.1773624E+01[-0.177E+01,-0.177E+01] d Ewald =-0.2588104E+01 0.814E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001083 1 .order -0.001038 -0.001181 -0.000894 (g-gl).g = 0.915E-02 g.g = 0.921E-02 gl.gl = 0.470E-02 g(Force) = 0.903E-02 g(Stress)= 0.177E-03 ortho =-0.362E-05 gamma = 1.94579 trial = 0.12836 opt step = 0.51343 (harmonic = 0.52776) maximal distance =0.01120841 next E = -689.293121 (d E = -0.00243) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5278731E-02 (-0.2003514E+00) number of electron 560.0000007 magnetization augmentation part 35.1374856 magnetization free energy = -0.676705235265E+03 energy without entropy= -0.676705235265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3271274E-02 (-0.4540399E-02) number of electron 560.0000007 magnetization augmentation part 35.1240147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9528 0.9528 free energy = -0.676708506539E+03 energy without entropy= -0.676708506539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2877372E-03 (-0.9442579E-04) number of electron 560.0000007 magnetization augmentation part 35.1221508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4046 1.0684 1.7408 free energy = -0.676708218802E+03 energy without entropy= -0.676708218802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7562480E-04 (-0.6113213E-04) number of electron 560.0000007 magnetization augmentation part 35.1242099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 2.1054 0.9667 0.9667 free energy = -0.676708143177E+03 energy without entropy= -0.676708143177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3739842E-07 (-0.9400891E-05) number of electron 560.0000007 magnetization augmentation part 35.1242099 magnetization free energy = -0.676708143139E+03 energy without entropy= -0.676708143139E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3681 2 -35.3681 3 -34.8648 4 -34.8648 5 -34.8166 6 -34.8166 7 -34.8166 8 -34.8166 9 -39.0024 10 -38.8028 11 -38.9049 12 -38.9049 13 -38.8615 14 -38.8615 15 -38.8615 16 -38.8615 17 -95.1071 18 -95.1071 19 -95.1071 20 -95.1071 21 -94.6270 22 -94.6270 23 -94.6270 24 -94.6270 25 -93.8009 26 -93.8009 27 -93.4437 28 -93.4437 29 -93.1356 30 -93.1356 31 -93.1356 32 -93.1356 33 -74.2270 34 -74.2270 35 -74.2270 36 -74.2270 37 -74.6637 38 -74.6637 39 -74.6637 40 -74.6637 41 -74.5509 42 -74.5509 43 -74.5509 44 -74.5509 45 -74.8064 46 -74.8064 47 -74.8064 48 -74.8064 49 -74.2645 50 -74.2645 51 -74.2645 52 -74.2645 53 -74.3216 54 -74.3216 55 -74.3216 56 -74.3216 57 -74.6840 58 -74.6840 59 -74.6840 60 -74.6840 61 -73.9753 62 -73.9753 63 -73.9753 64 -73.9753 65 -74.9723 66 -74.9723 67 -74.7880 68 -74.7880 69 -75.0622 70 -75.0622 71 -75.0622 72 -75.0622 73 -74.6671 74 -74.6671 75 -74.6671 76 -74.6671 77 -75.1724 78 -75.1724 79 -75.1724 80 -75.1724 81 -74.9438 82 -74.9438 83 -74.9438 84 -74.9438 85 -75.0447 86 -75.0447 87 -38.5040 88 -38.5040 89 -38.9334 90 -38.9334 91 -37.9442 92 -37.9442 93 -38.8396 94 -38.8396 95 -38.1676 96 -38.1675 97 -38.1676 98 -38.1675 99 -38.5987 100 -38.5987 101 -38.5987 102 -38.5987 103 -38.0201 104 -38.0201 105 -38.0201 106 -38.0201 107 -38.3206 108 -38.3207 109 -38.3206 110 -38.3207 111 -38.7455 112 -38.7455 113 -38.7455 114 -38.7455 115 -38.7340 116 -38.7340 117 -38.7340 118 -38.7340 119 -38.4474 120 -38.4474 121 -38.4474 122 -38.4474 123 -38.1851 124 -38.1851 125 -38.1851 126 -38.1851 127 -38.4908 128 -38.4908 129 -38.7302 130 -38.7302 E-fermi : -0.0670 XC(G=0): -8.6414 alpha+bet : -7.8877 Fermi energy: -0.0669852256 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0906 2.00000 2 -28.0906 2.00000 3 -27.6113 2.00000 4 -27.6111 2.00000 5 -27.5564 2.00000 6 -27.5563 2.00000 7 -27.5496 2.00000 8 -27.5496 2.00000 9 -23.5692 2.00000 10 -23.5593 2.00000 11 -23.4959 2.00000 12 -23.4923 2.00000 13 -23.0562 2.00000 14 -23.0509 2.00000 15 -23.0001 2.00000 16 -22.9954 2.00000 17 -19.9735 2.00000 18 -19.9563 2.00000 19 -19.8588 2.00000 20 -19.8470 2.00000 21 -19.8123 2.00000 22 -19.8008 2.00000 23 -19.7996 2.00000 24 -19.7855 2.00000 25 -19.6791 2.00000 26 -19.6765 2.00000 27 -19.6540 2.00000 28 -19.6425 2.00000 29 -19.6333 2.00000 30 -19.6203 2.00000 31 -19.5833 2.00000 32 -19.5830 2.00000 33 -19.5652 2.00000 34 -19.5602 2.00000 35 -19.5404 2.00000 36 -19.5018 2.00000 37 -19.3725 2.00000 38 -19.3528 2.00000 39 -19.3250 2.00000 40 -19.3135 2.00000 41 -19.3018 2.00000 42 -19.2988 2.00000 43 -19.2505 2.00000 44 -19.2432 2.00000 45 -19.2340 2.00000 46 -19.2237 2.00000 47 -19.1944 2.00000 48 -19.1936 2.00000 49 -19.1443 2.00000 50 -19.1335 2.00000 51 -18.9177 2.00000 52 -18.8725 2.00000 53 -18.8582 2.00000 54 -18.8384 2.00000 55 -18.8256 2.00000 56 -18.8107 2.00000 57 -18.7895 2.00000 58 -18.7888 2.00000 59 -18.7522 2.00000 60 -18.7422 2.00000 61 -18.7020 2.00000 62 -18.6876 2.00000 63 -13.4773 2.00000 64 -13.4760 2.00000 65 -13.0504 2.00000 66 -13.0490 2.00000 67 -12.9100 2.00000 68 -12.9071 2.00000 69 -12.7689 2.00000 70 -12.7663 2.00000 71 -11.6085 2.00000 72 -11.6082 2.00000 73 -11.5927 2.00000 74 -11.5904 2.00000 75 -11.5572 2.00000 76 -11.5571 2.00000 77 -11.1683 2.00000 78 -11.1593 2.00000 79 -11.1516 2.00000 80 -11.1423 2.00000 81 -11.1299 2.00000 82 -11.1266 2.00000 83 -11.1204 2.00000 84 -11.1105 2.00000 85 -11.1003 2.00000 86 -11.0953 2.00000 87 -11.0774 2.00000 88 -11.0733 2.00000 89 -11.0510 2.00000 90 -11.0483 2.00000 91 -11.0479 2.00000 92 -11.0458 2.00000 93 -11.0360 2.00000 94 -11.0347 2.00000 95 -9.5842 2.00000 96 -9.3976 2.00000 97 -9.3492 2.00000 98 -9.1735 2.00000 99 -8.9972 2.00000 100 -8.7616 2.00000 101 -8.7547 2.00000 102 -8.6314 2.00000 103 -8.0981 2.00000 104 -8.0133 2.00000 105 -7.7826 2.00000 106 -7.7723 2.00000 107 -7.7518 2.00000 108 -7.7440 2.00000 109 -7.6782 2.00000 110 -7.6643 2.00000 111 -7.5594 2.00000 112 -7.5522 2.00000 113 -7.5288 2.00000 114 -7.4892 2.00000 115 -7.4861 2.00000 116 -7.4535 2.00000 117 -7.4415 2.00000 118 -7.4210 2.00000 119 -7.3991 2.00000 120 -7.2901 2.00000 121 -7.2801 2.00000 122 -7.2418 2.00000 123 -7.1560 2.00000 124 -7.1222 2.00000 125 -7.0597 2.00000 126 -7.0105 2.00000 127 -6.9858 2.00000 128 -6.8393 2.00000 129 -6.8373 2.00000 130 -6.7362 2.00000 131 -6.6872 2.00000 132 -6.6829 2.00000 133 -6.6687 2.00000 134 -6.6178 2.00000 135 -6.5693 2.00000 136 -6.5569 2.00000 137 -6.4201 2.00000 138 -6.3619 2.00000 139 -6.2783 2.00000 140 -6.2626 2.00000 141 -6.2380 2.00000 142 -6.1283 2.00000 143 -6.1159 2.00000 144 -6.1084 2.00000 145 -5.9100 2.00000 146 -5.9003 2.00000 147 -5.7281 2.00000 148 -5.6864 2.00000 149 -5.4351 2.00000 150 -5.3939 2.00000 151 -5.2315 2.00000 152 -5.2034 2.00000 153 -5.0248 2.00000 154 -4.9443 2.00000 155 -4.9353 2.00000 156 -4.7993 2.00000 157 -4.7848 2.00000 158 -4.7539 2.00000 159 -4.6568 2.00000 160 -4.6376 2.00000 161 -4.6066 2.00000 162 -4.5542 2.00000 163 -4.5164 2.00000 164 -4.4901 2.00000 165 -4.3676 2.00000 166 -4.3525 2.00000 167 -4.1748 2.00000 168 -4.1555 2.00000 169 -3.9084 2.00000 170 -3.8033 2.00000 171 -3.7997 2.00000 172 -3.7834 2.00000 173 -3.7047 2.00000 174 -3.6741 2.00000 175 -3.6121 2.00000 176 -3.5628 2.00000 177 -3.4977 2.00000 178 -3.4665 2.00000 179 -3.4589 2.00000 180 -3.3954 2.00000 181 -3.3335 2.00000 182 -3.2829 2.00000 183 -3.2638 2.00000 184 -3.2499 2.00000 185 -3.2310 2.00000 186 -3.2296 2.00000 187 -3.1824 2.00000 188 -3.1731 2.00000 189 -3.1084 2.00000 190 -3.1039 2.00000 191 -3.1006 2.00000 192 -3.0202 2.00000 193 -2.9644 2.00000 194 -2.9616 2.00000 195 -2.8970 2.00000 196 -2.8609 2.00000 197 -2.8415 2.00000 198 -2.8262 2.00000 199 -2.7869 2.00000 200 -2.7477 2.00000 201 -2.7462 2.00000 202 -2.7248 2.00000 203 -2.5642 2.00000 204 -2.5244 2.00000 205 -2.5241 2.00000 206 -2.4901 2.00000 207 -2.4882 2.00000 208 -2.4783 2.00000 209 -2.3871 2.00000 210 -2.3542 2.00000 211 -2.3373 2.00000 212 -2.3231 2.00000 213 -2.2877 2.00000 214 -2.2785 2.00000 215 -2.2504 2.00000 216 -2.2268 2.00000 217 -2.1620 2.00000 218 -2.1321 2.00000 219 -2.0196 2.00000 220 -1.9739 2.00000 221 -1.9425 2.00000 222 -1.9420 2.00000 223 -1.8550 2.00000 224 -1.8220 2.00000 225 -1.8015 2.00000 226 -1.7983 2.00000 227 -1.7635 2.00000 228 -1.6897 2.00000 229 -1.6401 2.00000 230 -1.6393 2.00000 231 -1.5950 2.00000 232 -1.5727 2.00000 233 -1.5526 2.00000 234 -1.5462 2.00000 235 -1.4292 2.00000 236 -1.4110 2.00000 237 -1.3898 2.00000 238 -1.3461 2.00000 239 -1.3332 2.00000 240 -1.3301 2.00000 241 -1.2952 2.00000 242 -1.2932 2.00000 243 -1.2881 2.00000 244 -1.2742 2.00000 245 -1.2496 2.00000 246 -1.2165 2.00000 247 -1.1926 2.00000 248 -1.1868 2.00000 249 -1.1496 2.00000 250 -1.1427 2.00000 251 -1.1056 2.00000 252 -1.0686 2.00000 253 -1.0606 2.00000 254 -1.0441 2.00000 255 -1.0364 2.00000 256 -0.9816 2.00000 257 -0.9749 2.00000 258 -0.9396 2.00000 259 -0.9115 2.00000 260 -0.9101 2.00000 261 -0.8986 2.00000 262 -0.8921 2.00000 263 -0.8782 2.00000 264 -0.8565 2.00000 265 -0.8542 2.00000 266 -0.8463 2.00000 267 -0.7888 2.00000 268 -0.7503 2.00000 269 -0.7079 2.00000 270 -0.6791 2.00000 271 -0.6610 2.00000 272 -0.6480 2.00000 273 -0.6320 2.00000 274 -0.6240 2.00000 275 -0.5795 2.00000 276 -0.5598 2.00000 277 -0.4920 2.00000 278 -0.4828 2.00000 279 -0.3767 2.00000 280 -0.3451 2.00000 281 4.6470 0.00000 282 5.7757 0.00000 283 5.9359 0.00000 284 6.3590 0.00000 285 6.3790 0.00000 286 6.5471 0.00000 287 6.5501 0.00000 288 6.6747 0.00000 289 6.8397 0.00000 290 6.8878 0.00000 291 7.1211 0.00000 292 7.1392 0.00000 293 7.1702 0.00000 294 7.2218 0.00000 295 7.2823 0.00000 296 7.3373 0.00000 297 7.3415 0.00000 298 7.3744 0.00000 299 7.6631 0.00000 300 7.6984 0.00000 301 7.7252 0.00000 302 7.7281 0.00000 303 7.7286 0.00000 304 7.7660 0.00000 305 7.7783 0.00000 306 7.8445 0.00000 307 7.8816 0.00000 308 7.8923 0.00000 309 7.9079 0.00000 310 7.9344 0.00000 311 7.9688 0.00000 312 7.9698 0.00000 313 7.9994 0.00000 314 8.0332 0.00000 315 8.0983 0.00000 316 8.1048 0.00000 317 8.1176 0.00000 318 8.1624 0.00000 319 8.1812 0.00000 320 8.1960 0.00000 321 8.2470 0.00000 322 8.2722 0.00000 323 8.3079 0.00000 324 8.4050 0.00000 325 8.4207 0.00000 326 8.4271 0.00000 327 8.4324 0.00000 328 8.4357 0.00000 329 8.5342 0.00000 330 8.5416 0.00000 331 8.6358 0.00000 332 8.6363 0.00000 333 8.6523 0.00000 334 8.6853 0.00000 335 8.7179 0.00000 336 8.7659 0.00000 337 8.8167 0.00000 338 8.8334 0.00000 339 8.9070 0.00000 340 8.9154 0.00000 341 8.9181 0.00000 342 8.9425 0.00000 343 8.9849 0.00000 344 9.0159 0.00000 345 9.0380 0.00000 346 9.0966 0.00000 347 9.1267 0.00000 348 9.1319 0.00000 349 9.1669 0.00000 350 9.1942 0.00000 351 9.2065 0.00000 352 9.2554 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0906 2.00000 2 -28.0906 2.00000 3 -27.6112 2.00000 4 -27.6112 2.00000 5 -27.5563 2.00000 6 -27.5563 2.00000 7 -27.5496 2.00000 8 -27.5496 2.00000 9 -23.5685 2.00000 10 -23.5601 2.00000 11 -23.4966 2.00000 12 -23.4915 2.00000 13 -23.0568 2.00000 14 -23.0504 2.00000 15 -22.9995 2.00000 16 -22.9960 2.00000 17 -19.9709 2.00000 18 -19.9593 2.00000 19 -19.8572 2.00000 20 -19.8448 2.00000 21 -19.8157 2.00000 22 -19.8014 2.00000 23 -19.7988 2.00000 24 -19.7867 2.00000 25 -19.6775 2.00000 26 -19.6768 2.00000 27 -19.6532 2.00000 28 -19.6393 2.00000 29 -19.6375 2.00000 30 -19.6187 2.00000 31 -19.5905 2.00000 32 -19.5823 2.00000 33 -19.5623 2.00000 34 -19.5594 2.00000 35 -19.5407 2.00000 36 -19.5010 2.00000 37 -19.3711 2.00000 38 -19.3544 2.00000 39 -19.3260 2.00000 40 -19.3084 2.00000 41 -19.3040 2.00000 42 -19.3002 2.00000 43 -19.2469 2.00000 44 -19.2421 2.00000 45 -19.2398 2.00000 46 -19.2248 2.00000 47 -19.1970 2.00000 48 -19.1880 2.00000 49 -19.1412 2.00000 50 -19.1373 2.00000 51 -18.9177 2.00000 52 -18.8730 2.00000 53 -18.8582 2.00000 54 -18.8389 2.00000 55 -18.8257 2.00000 56 -18.8099 2.00000 57 -18.7895 2.00000 58 -18.7882 2.00000 59 -18.7525 2.00000 60 -18.7422 2.00000 61 -18.7023 2.00000 62 -18.6875 2.00000 63 -13.4768 2.00000 64 -13.4765 2.00000 65 -13.0507 2.00000 66 -13.0485 2.00000 67 -12.9089 2.00000 68 -12.9084 2.00000 69 -12.7678 2.00000 70 -12.7672 2.00000 71 -11.6087 2.00000 72 -11.6082 2.00000 73 -11.5920 2.00000 74 -11.5911 2.00000 75 -11.5572 2.00000 76 -11.5571 2.00000 77 -11.1650 2.00000 78 -11.1649 2.00000 79 -11.1475 2.00000 80 -11.1471 2.00000 81 -11.1239 2.00000 82 -11.1232 2.00000 83 -11.1207 2.00000 84 -11.1196 2.00000 85 -11.0964 2.00000 86 -11.0961 2.00000 87 -11.0755 2.00000 88 -11.0754 2.00000 89 -11.0504 2.00000 90 -11.0501 2.00000 91 -11.0468 2.00000 92 -11.0467 2.00000 93 -11.0352 2.00000 94 -11.0351 2.00000 95 -9.5778 2.00000 96 -9.4083 2.00000 97 -9.3434 2.00000 98 -9.1884 2.00000 99 -8.9580 2.00000 100 -8.8046 2.00000 101 -8.7455 2.00000 102 -8.6253 2.00000 103 -8.0724 2.00000 104 -8.0420 2.00000 105 -7.7937 2.00000 106 -7.7772 2.00000 107 -7.7392 2.00000 108 -7.7190 2.00000 109 -7.6908 2.00000 110 -7.6275 2.00000 111 -7.6125 2.00000 112 -7.5504 2.00000 113 -7.5234 2.00000 114 -7.5158 2.00000 115 -7.4853 2.00000 116 -7.4268 2.00000 117 -7.4145 2.00000 118 -7.4145 2.00000 119 -7.3878 2.00000 120 -7.3371 2.00000 121 -7.2658 2.00000 122 -7.2106 2.00000 123 -7.1719 2.00000 124 -7.1406 2.00000 125 -7.0443 2.00000 126 -7.0116 2.00000 127 -6.9727 2.00000 128 -6.9621 2.00000 129 -6.7839 2.00000 130 -6.7294 2.00000 131 -6.6761 2.00000 132 -6.6723 2.00000 133 -6.6527 2.00000 134 -6.6072 2.00000 135 -6.5672 2.00000 136 -6.5540 2.00000 137 -6.4433 2.00000 138 -6.3568 2.00000 139 -6.2852 2.00000 140 -6.2527 2.00000 141 -6.2492 2.00000 142 -6.1319 2.00000 143 -6.1115 2.00000 144 -6.1092 2.00000 145 -5.9187 2.00000 146 -5.8922 2.00000 147 -5.7195 2.00000 148 -5.6936 2.00000 149 -5.4215 2.00000 150 -5.4027 2.00000 151 -5.2554 2.00000 152 -5.2015 2.00000 153 -5.0022 2.00000 154 -4.9816 2.00000 155 -4.8581 2.00000 156 -4.8184 2.00000 157 -4.7484 2.00000 158 -4.7251 2.00000 159 -4.7070 2.00000 160 -4.6571 2.00000 161 -4.6298 2.00000 162 -4.5515 2.00000 163 -4.4951 2.00000 164 -4.4926 2.00000 165 -4.3770 2.00000 166 -4.3644 2.00000 167 -4.1827 2.00000 168 -4.1507 2.00000 169 -3.9220 2.00000 170 -3.8132 2.00000 171 -3.7905 2.00000 172 -3.7685 2.00000 173 -3.6975 2.00000 174 -3.6824 2.00000 175 -3.6167 2.00000 176 -3.5857 2.00000 177 -3.4799 2.00000 178 -3.4784 2.00000 179 -3.4571 2.00000 180 -3.4126 2.00000 181 -3.3297 2.00000 182 -3.2836 2.00000 183 -3.2594 2.00000 184 -3.2463 2.00000 185 -3.2032 2.00000 186 -3.1991 2.00000 187 -3.1771 2.00000 188 -3.1540 2.00000 189 -3.1515 2.00000 190 -3.1075 2.00000 191 -3.0832 2.00000 192 -3.0201 2.00000 193 -2.9764 2.00000 194 -2.9535 2.00000 195 -2.9388 2.00000 196 -2.8667 2.00000 197 -2.8483 2.00000 198 -2.7961 2.00000 199 -2.7609 2.00000 200 -2.7584 2.00000 201 -2.7553 2.00000 202 -2.7079 2.00000 203 -2.5368 2.00000 204 -2.5271 2.00000 205 -2.5178 2.00000 206 -2.5089 2.00000 207 -2.4880 2.00000 208 -2.4863 2.00000 209 -2.3985 2.00000 210 -2.3550 2.00000 211 -2.3282 2.00000 212 -2.3246 2.00000 213 -2.2811 2.00000 214 -2.2721 2.00000 215 -2.2547 2.00000 216 -2.2333 2.00000 217 -2.1539 2.00000 218 -2.1384 2.00000 219 -2.0047 2.00000 220 -1.9978 2.00000 221 -1.9738 2.00000 222 -1.9447 2.00000 223 -1.8392 2.00000 224 -1.8209 2.00000 225 -1.8072 2.00000 226 -1.7758 2.00000 227 -1.7599 2.00000 228 -1.7003 2.00000 229 -1.6467 2.00000 230 -1.6433 2.00000 231 -1.5812 2.00000 232 -1.5736 2.00000 233 -1.5623 2.00000 234 -1.5135 2.00000 235 -1.4602 2.00000 236 -1.3934 2.00000 237 -1.3849 2.00000 238 -1.3649 2.00000 239 -1.3340 2.00000 240 -1.3148 2.00000 241 -1.3086 2.00000 242 -1.2980 2.00000 243 -1.2836 2.00000 244 -1.2525 2.00000 245 -1.2467 2.00000 246 -1.2461 2.00000 247 -1.1804 2.00000 248 -1.1693 2.00000 249 -1.1665 2.00000 250 -1.1235 2.00000 251 -1.0908 2.00000 252 -1.0903 2.00000 253 -1.0798 2.00000 254 -1.0543 2.00000 255 -1.0377 2.00000 256 -0.9778 2.00000 257 -0.9639 2.00000 258 -0.9425 2.00000 259 -0.9413 2.00000 260 -0.9156 2.00000 261 -0.9127 2.00000 262 -0.8849 2.00000 263 -0.8670 2.00000 264 -0.8618 2.00000 265 -0.8217 2.00000 266 -0.8167 2.00000 267 -0.7983 2.00000 268 -0.7424 2.00000 269 -0.6994 2.00000 270 -0.6788 2.00000 271 -0.6688 2.00000 272 -0.6530 2.00000 273 -0.6416 2.00000 274 -0.6312 2.00000 275 -0.5773 2.00000 276 -0.5697 2.00000 277 -0.5337 2.00000 278 -0.4151 2.00000 279 -0.3878 2.00000 280 -0.3663 2.00000 281 5.0220 0.00000 282 5.1365 0.00000 283 6.0959 0.00000 284 6.1338 0.00000 285 6.4777 0.00000 286 6.5465 0.00000 287 6.5581 0.00000 288 6.7578 0.00000 289 6.9350 0.00000 290 7.0824 0.00000 291 7.1041 0.00000 292 7.1191 0.00000 293 7.2369 0.00000 294 7.2505 0.00000 295 7.3045 0.00000 296 7.3828 0.00000 297 7.4002 0.00000 298 7.5354 0.00000 299 7.5371 0.00000 300 7.5634 0.00000 301 7.6187 0.00000 302 7.6854 0.00000 303 7.7287 0.00000 304 7.7415 0.00000 305 7.7949 0.00000 306 7.7979 0.00000 307 7.8511 0.00000 308 7.8819 0.00000 309 7.8994 0.00000 310 7.9157 0.00000 311 7.9573 0.00000 312 7.9619 0.00000 313 8.0275 0.00000 314 8.0313 0.00000 315 8.0628 0.00000 316 8.0763 0.00000 317 8.1540 0.00000 318 8.1916 0.00000 319 8.2080 0.00000 320 8.2470 0.00000 321 8.2581 0.00000 322 8.2633 0.00000 323 8.3327 0.00000 324 8.3589 0.00000 325 8.3782 0.00000 326 8.4048 0.00000 327 8.4152 0.00000 328 8.4343 0.00000 329 8.4994 0.00000 330 8.5335 0.00000 331 8.5746 0.00000 332 8.5827 0.00000 333 8.6484 0.00000 334 8.7325 0.00000 335 8.7346 0.00000 336 8.8213 0.00000 337 8.8247 0.00000 338 8.8401 0.00000 339 8.8685 0.00000 340 8.9264 0.00000 341 8.9498 0.00000 342 8.9511 0.00000 343 8.9757 0.00000 344 8.9925 0.00000 345 9.0326 0.00000 346 9.0580 0.00000 347 9.1419 0.00000 348 9.1555 0.00000 349 9.1901 0.00000 350 9.2140 0.00000 351 9.2319 0.00000 352 9.2501 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0906 2.00000 2 -28.0906 2.00000 3 -27.6112 2.00000 4 -27.6111 2.00000 5 -27.5564 2.00000 6 -27.5563 2.00000 7 -27.5496 2.00000 8 -27.5496 2.00000 9 -23.5677 2.00000 10 -23.5609 2.00000 11 -23.4975 2.00000 12 -23.4907 2.00000 13 -23.0574 2.00000 14 -23.0498 2.00000 15 -22.9989 2.00000 16 -22.9966 2.00000 17 -19.9749 2.00000 18 -19.9547 2.00000 19 -19.8564 2.00000 20 -19.8456 2.00000 21 -19.8127 2.00000 22 -19.7996 2.00000 23 -19.7996 2.00000 24 -19.7916 2.00000 25 -19.6806 2.00000 26 -19.6729 2.00000 27 -19.6533 2.00000 28 -19.6389 2.00000 29 -19.6380 2.00000 30 -19.6221 2.00000 31 -19.5912 2.00000 32 -19.5823 2.00000 33 -19.5601 2.00000 34 -19.5583 2.00000 35 -19.5424 2.00000 36 -19.5000 2.00000 37 -19.3673 2.00000 38 -19.3565 2.00000 39 -19.3286 2.00000 40 -19.3083 2.00000 41 -19.3018 2.00000 42 -19.3010 2.00000 43 -19.2454 2.00000 44 -19.2433 2.00000 45 -19.2356 2.00000 46 -19.2317 2.00000 47 -19.1997 2.00000 48 -19.1817 2.00000 49 -19.1416 2.00000 50 -19.1386 2.00000 51 -18.9174 2.00000 52 -18.8736 2.00000 53 -18.8579 2.00000 54 -18.8399 2.00000 55 -18.8256 2.00000 56 -18.8092 2.00000 57 -18.7897 2.00000 58 -18.7876 2.00000 59 -18.7527 2.00000 60 -18.7422 2.00000 61 -18.7026 2.00000 62 -18.6874 2.00000 63 -13.4776 2.00000 64 -13.4757 2.00000 65 -13.0510 2.00000 66 -13.0481 2.00000 67 -12.9095 2.00000 68 -12.9077 2.00000 69 -12.7693 2.00000 70 -12.7657 2.00000 71 -11.6093 2.00000 72 -11.6080 2.00000 73 -11.5918 2.00000 74 -11.5913 2.00000 75 -11.5573 2.00000 76 -11.5570 2.00000 77 -11.1680 2.00000 78 -11.1596 2.00000 79 -11.1519 2.00000 80 -11.1416 2.00000 81 -11.1292 2.00000 82 -11.1276 2.00000 83 -11.1198 2.00000 84 -11.1119 2.00000 85 -11.1012 2.00000 86 -11.0949 2.00000 87 -11.0775 2.00000 88 -11.0731 2.00000 89 -11.0516 2.00000 90 -11.0489 2.00000 91 -11.0477 2.00000 92 -11.0452 2.00000 93 -11.0358 2.00000 94 -11.0348 2.00000 95 -9.5794 2.00000 96 -9.3982 2.00000 97 -9.3458 2.00000 98 -9.1829 2.00000 99 -8.9666 2.00000 100 -8.7986 2.00000 101 -8.7976 2.00000 102 -8.5765 2.00000 103 -8.0879 2.00000 104 -8.0104 2.00000 105 -7.8045 2.00000 106 -7.8041 2.00000 107 -7.7239 2.00000 108 -7.7113 2.00000 109 -7.6994 2.00000 110 -7.6668 2.00000 111 -7.5996 2.00000 112 -7.5152 2.00000 113 -7.5123 2.00000 114 -7.4982 2.00000 115 -7.4676 2.00000 116 -7.4622 2.00000 117 -7.4393 2.00000 118 -7.3954 2.00000 119 -7.3695 2.00000 120 -7.3498 2.00000 121 -7.2660 2.00000 122 -7.2322 2.00000 123 -7.1940 2.00000 124 -7.1350 2.00000 125 -7.0592 2.00000 126 -7.0040 2.00000 127 -6.9433 2.00000 128 -6.9135 2.00000 129 -6.8640 2.00000 130 -6.7397 2.00000 131 -6.6685 2.00000 132 -6.6615 2.00000 133 -6.6500 2.00000 134 -6.5850 2.00000 135 -6.5754 2.00000 136 -6.5454 2.00000 137 -6.4226 2.00000 138 -6.3877 2.00000 139 -6.2824 2.00000 140 -6.2532 2.00000 141 -6.2447 2.00000 142 -6.1294 2.00000 143 -6.1216 2.00000 144 -6.1021 2.00000 145 -5.9292 2.00000 146 -5.8831 2.00000 147 -5.7104 2.00000 148 -5.6984 2.00000 149 -5.4548 2.00000 150 -5.3585 2.00000 151 -5.2763 2.00000 152 -5.2000 2.00000 153 -5.0316 2.00000 154 -4.9521 2.00000 155 -4.8673 2.00000 156 -4.7867 2.00000 157 -4.7185 2.00000 158 -4.7106 2.00000 159 -4.6941 2.00000 160 -4.6886 2.00000 161 -4.6537 2.00000 162 -4.5704 2.00000 163 -4.5472 2.00000 164 -4.4319 2.00000 165 -4.3841 2.00000 166 -4.3730 2.00000 167 -4.1869 2.00000 168 -4.1462 2.00000 169 -3.9382 2.00000 170 -3.7935 2.00000 171 -3.7829 2.00000 172 -3.7817 2.00000 173 -3.7155 2.00000 174 -3.6870 2.00000 175 -3.5929 2.00000 176 -3.5682 2.00000 177 -3.4940 2.00000 178 -3.4833 2.00000 179 -3.4378 2.00000 180 -3.4213 2.00000 181 -3.3387 2.00000 182 -3.2973 2.00000 183 -3.2537 2.00000 184 -3.2475 2.00000 185 -3.2150 2.00000 186 -3.1861 2.00000 187 -3.1844 2.00000 188 -3.1645 2.00000 189 -3.1167 2.00000 190 -3.1123 2.00000 191 -3.0687 2.00000 192 -3.0677 2.00000 193 -2.9806 2.00000 194 -2.9407 2.00000 195 -2.8979 2.00000 196 -2.8575 2.00000 197 -2.8280 2.00000 198 -2.7921 2.00000 199 -2.7868 2.00000 200 -2.7843 2.00000 201 -2.7293 2.00000 202 -2.7073 2.00000 203 -2.5659 2.00000 204 -2.5320 2.00000 205 -2.5146 2.00000 206 -2.4952 2.00000 207 -2.4923 2.00000 208 -2.4601 2.00000 209 -2.4087 2.00000 210 -2.3585 2.00000 211 -2.3558 2.00000 212 -2.2907 2.00000 213 -2.2751 2.00000 214 -2.2654 2.00000 215 -2.2575 2.00000 216 -2.2432 2.00000 217 -2.1541 2.00000 218 -2.1471 2.00000 219 -2.0227 2.00000 220 -1.9832 2.00000 221 -1.9349 2.00000 222 -1.9222 2.00000 223 -1.8589 2.00000 224 -1.8430 2.00000 225 -1.8347 2.00000 226 -1.7967 2.00000 227 -1.7505 2.00000 228 -1.7005 2.00000 229 -1.6477 2.00000 230 -1.6256 2.00000 231 -1.5838 2.00000 232 -1.5754 2.00000 233 -1.5681 2.00000 234 -1.5013 2.00000 235 -1.4386 2.00000 236 -1.4316 2.00000 237 -1.3759 2.00000 238 -1.3666 2.00000 239 -1.3266 2.00000 240 -1.3259 2.00000 241 -1.3184 2.00000 242 -1.3062 2.00000 243 -1.3029 2.00000 244 -1.2544 2.00000 245 -1.2544 2.00000 246 -1.2152 2.00000 247 -1.2133 2.00000 248 -1.1584 2.00000 249 -1.1428 2.00000 250 -1.1309 2.00000 251 -1.1070 2.00000 252 -1.0603 2.00000 253 -1.0544 2.00000 254 -1.0452 2.00000 255 -1.0096 2.00000 256 -0.9863 2.00000 257 -0.9820 2.00000 258 -0.9622 2.00000 259 -0.9560 2.00000 260 -0.9366 2.00000 261 -0.9029 2.00000 262 -0.8691 2.00000 263 -0.8652 2.00000 264 -0.8641 2.00000 265 -0.8282 2.00000 266 -0.8039 2.00000 267 -0.7894 2.00000 268 -0.7429 2.00000 269 -0.6996 2.00000 270 -0.6941 2.00000 271 -0.6715 2.00000 272 -0.6490 2.00000 273 -0.6417 2.00000 274 -0.6271 2.00000 275 -0.5831 2.00000 276 -0.5663 2.00000 277 -0.5263 2.00000 278 -0.4540 2.00000 279 -0.3831 2.00000 280 -0.3398 2.00000 281 5.2271 0.00000 282 5.3547 0.00000 283 5.3928 0.00000 284 6.0050 0.00000 285 6.4841 0.00000 286 6.6221 0.00000 287 6.8248 0.00000 288 6.8400 0.00000 289 7.0037 0.00000 290 7.1153 0.00000 291 7.1230 0.00000 292 7.1591 0.00000 293 7.1671 0.00000 294 7.3423 0.00000 295 7.3503 0.00000 296 7.3723 0.00000 297 7.4016 0.00000 298 7.4541 0.00000 299 7.5669 0.00000 300 7.5756 0.00000 301 7.5757 0.00000 302 7.6856 0.00000 303 7.7143 0.00000 304 7.7170 0.00000 305 7.7852 0.00000 306 7.8053 0.00000 307 7.8329 0.00000 308 7.8420 0.00000 309 7.8826 0.00000 310 7.9023 0.00000 311 7.9367 0.00000 312 7.9831 0.00000 313 8.0179 0.00000 314 8.0196 0.00000 315 8.1075 0.00000 316 8.1101 0.00000 317 8.1597 0.00000 318 8.1716 0.00000 319 8.1907 0.00000 320 8.2061 0.00000 321 8.2287 0.00000 322 8.2473 0.00000 323 8.3641 0.00000 324 8.3982 0.00000 325 8.4062 0.00000 326 8.4327 0.00000 327 8.4503 0.00000 328 8.4803 0.00000 329 8.5027 0.00000 330 8.5441 0.00000 331 8.5853 0.00000 332 8.6351 0.00000 333 8.6782 0.00000 334 8.7399 0.00000 335 8.7666 0.00000 336 8.7692 0.00000 337 8.7857 0.00000 338 8.8054 0.00000 339 8.8148 0.00000 340 8.8447 0.00000 341 8.8467 0.00000 342 8.9022 0.00000 343 8.9365 0.00000 344 8.9934 0.00000 345 9.0358 0.00000 346 9.0363 0.00000 347 9.0503 0.00000 348 9.0877 0.00000 349 9.1359 0.00000 350 9.2085 0.00000 351 9.2691 0.00000 352 9.2846 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0906 2.00000 2 -28.0906 2.00000 3 -27.6113 2.00000 4 -27.6111 2.00000 5 -27.5564 2.00000 6 -27.5562 2.00000 7 -27.5496 2.00000 8 -27.5496 2.00000 9 -23.5690 2.00000 10 -23.5592 2.00000 11 -23.4957 2.00000 12 -23.4922 2.00000 13 -23.0564 2.00000 14 -23.0511 2.00000 15 -23.0002 2.00000 16 -22.9954 2.00000 17 -19.9782 2.00000 18 -19.9610 2.00000 19 -19.8555 2.00000 20 -19.8488 2.00000 21 -19.8109 2.00000 22 -19.8057 2.00000 23 -19.7990 2.00000 24 -19.7731 2.00000 25 -19.6805 2.00000 26 -19.6762 2.00000 27 -19.6448 2.00000 28 -19.6368 2.00000 29 -19.6324 2.00000 30 -19.6319 2.00000 31 -19.5890 2.00000 32 -19.5803 2.00000 33 -19.5652 2.00000 34 -19.5583 2.00000 35 -19.5507 2.00000 36 -19.4897 2.00000 37 -19.3709 2.00000 38 -19.3516 2.00000 39 -19.3248 2.00000 40 -19.3128 2.00000 41 -19.3005 2.00000 42 -19.2999 2.00000 43 -19.2509 2.00000 44 -19.2433 2.00000 45 -19.2368 2.00000 46 -19.2119 2.00000 47 -19.1940 2.00000 48 -19.1879 2.00000 49 -19.1537 2.00000 50 -19.1395 2.00000 51 -18.9177 2.00000 52 -18.8734 2.00000 53 -18.8595 2.00000 54 -18.8408 2.00000 55 -18.8262 2.00000 56 -18.8105 2.00000 57 -18.7915 2.00000 58 -18.7892 2.00000 59 -18.7518 2.00000 60 -18.7417 2.00000 61 -18.7018 2.00000 62 -18.6873 2.00000 63 -13.4811 2.00000 64 -13.4807 2.00000 65 -13.0429 2.00000 66 -13.0402 2.00000 67 -12.9111 2.00000 68 -12.9080 2.00000 69 -12.7694 2.00000 70 -12.7651 2.00000 71 -11.6093 2.00000 72 -11.6089 2.00000 73 -11.5927 2.00000 74 -11.5910 2.00000 75 -11.5587 2.00000 76 -11.5581 2.00000 77 -11.1694 2.00000 78 -11.1604 2.00000 79 -11.1520 2.00000 80 -11.1427 2.00000 81 -11.1297 2.00000 82 -11.1262 2.00000 83 -11.1208 2.00000 84 -11.1117 2.00000 85 -11.1006 2.00000 86 -11.0952 2.00000 87 -11.0775 2.00000 88 -11.0738 2.00000 89 -11.0499 2.00000 90 -11.0493 2.00000 91 -11.0487 2.00000 92 -11.0459 2.00000 93 -11.0362 2.00000 94 -11.0351 2.00000 95 -9.5577 2.00000 96 -9.3616 2.00000 97 -9.3211 2.00000 98 -9.1398 2.00000 99 -9.0210 2.00000 100 -8.8170 2.00000 101 -8.8156 2.00000 102 -8.6679 2.00000 103 -8.0619 2.00000 104 -8.0169 2.00000 105 -7.8187 2.00000 106 -7.7715 2.00000 107 -7.7556 2.00000 108 -7.7421 2.00000 109 -7.6968 2.00000 110 -7.6816 2.00000 111 -7.5668 2.00000 112 -7.5530 2.00000 113 -7.5386 2.00000 114 -7.5074 2.00000 115 -7.4579 2.00000 116 -7.4508 2.00000 117 -7.4463 2.00000 118 -7.3868 2.00000 119 -7.3515 2.00000 120 -7.3072 2.00000 121 -7.3033 2.00000 122 -7.2632 2.00000 123 -7.1357 2.00000 124 -7.1226 2.00000 125 -7.0511 2.00000 126 -6.9569 2.00000 127 -6.9519 2.00000 128 -6.9510 2.00000 129 -6.7686 2.00000 130 -6.7498 2.00000 131 -6.6735 2.00000 132 -6.6583 2.00000 133 -6.6440 2.00000 134 -6.6162 2.00000 135 -6.5914 2.00000 136 -6.5077 2.00000 137 -6.4550 2.00000 138 -6.3439 2.00000 139 -6.2797 2.00000 140 -6.2613 2.00000 141 -6.2459 2.00000 142 -6.1662 2.00000 143 -6.1470 2.00000 144 -6.0847 2.00000 145 -5.9153 2.00000 146 -5.8993 2.00000 147 -5.7339 2.00000 148 -5.6773 2.00000 149 -5.4330 2.00000 150 -5.3709 2.00000 151 -5.2019 2.00000 152 -5.1908 2.00000 153 -5.0539 2.00000 154 -4.9662 2.00000 155 -4.9221 2.00000 156 -4.7918 2.00000 157 -4.7659 2.00000 158 -4.7619 2.00000 159 -4.6721 2.00000 160 -4.6429 2.00000 161 -4.6171 2.00000 162 -4.5893 2.00000 163 -4.5308 2.00000 164 -4.4300 2.00000 165 -4.3462 2.00000 166 -4.3031 2.00000 167 -4.2619 2.00000 168 -4.2296 2.00000 169 -3.8913 2.00000 170 -3.8697 2.00000 171 -3.8150 2.00000 172 -3.7721 2.00000 173 -3.6746 2.00000 174 -3.6620 2.00000 175 -3.6024 2.00000 176 -3.5545 2.00000 177 -3.4219 2.00000 178 -3.3828 2.00000 179 -3.3377 2.00000 180 -3.3336 2.00000 181 -3.2812 2.00000 182 -3.2764 2.00000 183 -3.2622 2.00000 184 -3.2388 2.00000 185 -3.2120 2.00000 186 -3.1886 2.00000 187 -3.1833 2.00000 188 -3.1740 2.00000 189 -3.1581 2.00000 190 -3.1516 2.00000 191 -3.0715 2.00000 192 -3.0654 2.00000 193 -3.0232 2.00000 194 -3.0227 2.00000 195 -2.9020 2.00000 196 -2.8743 2.00000 197 -2.8636 2.00000 198 -2.8499 2.00000 199 -2.8345 2.00000 200 -2.7733 2.00000 201 -2.7370 2.00000 202 -2.6911 2.00000 203 -2.5826 2.00000 204 -2.5816 2.00000 205 -2.5804 2.00000 206 -2.5679 2.00000 207 -2.4952 2.00000 208 -2.4902 2.00000 209 -2.3782 2.00000 210 -2.3601 2.00000 211 -2.3052 2.00000 212 -2.2989 2.00000 213 -2.2790 2.00000 214 -2.2523 2.00000 215 -2.2432 2.00000 216 -2.2260 2.00000 217 -2.1889 2.00000 218 -2.0982 2.00000 219 -1.9991 2.00000 220 -1.9580 2.00000 221 -1.8844 2.00000 222 -1.8748 2.00000 223 -1.8404 2.00000 224 -1.8223 2.00000 225 -1.8019 2.00000 226 -1.7800 2.00000 227 -1.7585 2.00000 228 -1.7437 2.00000 229 -1.6151 2.00000 230 -1.6075 2.00000 231 -1.5948 2.00000 232 -1.5805 2.00000 233 -1.5591 2.00000 234 -1.5300 2.00000 235 -1.4394 2.00000 236 -1.4247 2.00000 237 -1.4234 2.00000 238 -1.3659 2.00000 239 -1.3502 2.00000 240 -1.3099 2.00000 241 -1.2933 2.00000 242 -1.2907 2.00000 243 -1.2732 2.00000 244 -1.2684 2.00000 245 -1.2608 2.00000 246 -1.2135 2.00000 247 -1.2009 2.00000 248 -1.1917 2.00000 249 -1.1377 2.00000 250 -1.1207 2.00000 251 -1.0693 2.00000 252 -1.0663 2.00000 253 -1.0634 2.00000 254 -1.0587 2.00000 255 -1.0218 2.00000 256 -0.9946 2.00000 257 -0.9846 2.00000 258 -0.9748 2.00000 259 -0.9542 2.00000 260 -0.9449 2.00000 261 -0.8998 2.00000 262 -0.8996 2.00000 263 -0.8982 2.00000 264 -0.8977 2.00000 265 -0.8451 2.00000 266 -0.8347 2.00000 267 -0.7960 2.00000 268 -0.7459 2.00000 269 -0.7373 2.00000 270 -0.6814 2.00000 271 -0.6805 2.00000 272 -0.6537 2.00000 273 -0.6327 2.00000 274 -0.6237 2.00000 275 -0.5817 2.00000 276 -0.5588 2.00000 277 -0.4981 2.00000 278 -0.4769 2.00000 279 -0.3796 2.00000 280 -0.3399 2.00000 281 5.1962 0.00000 282 5.4479 0.00000 283 6.1957 0.00000 284 6.2242 0.00000 285 6.3205 0.00000 286 6.3358 0.00000 287 6.6435 0.00000 288 6.6952 0.00000 289 6.8043 0.00000 290 6.8313 0.00000 291 7.0405 0.00000 292 7.1133 0.00000 293 7.1294 0.00000 294 7.1464 0.00000 295 7.1857 0.00000 296 7.2677 0.00000 297 7.3132 0.00000 298 7.3956 0.00000 299 7.5068 0.00000 300 7.6022 0.00000 301 7.6166 0.00000 302 7.6189 0.00000 303 7.7027 0.00000 304 7.7398 0.00000 305 7.7788 0.00000 306 7.8711 0.00000 307 7.8812 0.00000 308 7.9325 0.00000 309 7.9534 0.00000 310 7.9958 0.00000 311 8.0113 0.00000 312 8.0445 0.00000 313 8.0488 0.00000 314 8.0640 0.00000 315 8.1000 0.00000 316 8.1061 0.00000 317 8.1812 0.00000 318 8.2040 0.00000 319 8.2395 0.00000 320 8.2591 0.00000 321 8.2708 0.00000 322 8.2948 0.00000 323 8.3443 0.00000 324 8.3454 0.00000 325 8.4718 0.00000 326 8.4794 0.00000 327 8.5409 0.00000 328 8.5508 0.00000 329 8.5579 0.00000 330 8.5885 0.00000 331 8.6441 0.00000 332 8.6876 0.00000 333 8.7246 0.00000 334 8.7395 0.00000 335 8.7409 0.00000 336 8.7513 0.00000 337 8.8157 0.00000 338 8.8677 0.00000 339 8.9083 0.00000 340 8.9425 0.00000 341 8.9689 0.00000 342 8.9816 0.00000 343 8.9986 0.00000 344 9.0129 0.00000 345 9.0150 0.00000 346 9.1160 0.00000 347 9.1351 0.00000 348 9.1479 0.00000 349 9.1657 0.00000 350 9.1888 0.00000 351 9.2204 0.00000 352 9.2265 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0906 2.00000 2 -28.0906 2.00000 3 -27.6112 2.00000 4 -27.6112 2.00000 5 -27.5563 2.00000 6 -27.5563 2.00000 7 -27.5496 2.00000 8 -27.5496 2.00000 9 -23.5683 2.00000 10 -23.5600 2.00000 11 -23.4966 2.00000 12 -23.4914 2.00000 13 -23.0570 2.00000 14 -23.0506 2.00000 15 -22.9996 2.00000 16 -22.9961 2.00000 17 -19.9758 2.00000 18 -19.9640 2.00000 19 -19.8542 2.00000 20 -19.8478 2.00000 21 -19.8169 2.00000 22 -19.8048 2.00000 23 -19.7927 2.00000 24 -19.7782 2.00000 25 -19.6784 2.00000 26 -19.6761 2.00000 27 -19.6426 2.00000 28 -19.6372 2.00000 29 -19.6364 2.00000 30 -19.6296 2.00000 31 -19.5957 2.00000 32 -19.5795 2.00000 33 -19.5615 2.00000 34 -19.5585 2.00000 35 -19.5516 2.00000 36 -19.4894 2.00000 37 -19.3687 2.00000 38 -19.3538 2.00000 39 -19.3259 2.00000 40 -19.3079 2.00000 41 -19.3044 2.00000 42 -19.2993 2.00000 43 -19.2471 2.00000 44 -19.2432 2.00000 45 -19.2404 2.00000 46 -19.2169 2.00000 47 -19.1956 2.00000 48 -19.1817 2.00000 49 -19.1504 2.00000 50 -19.1433 2.00000 51 -18.9184 2.00000 52 -18.8732 2.00000 53 -18.8597 2.00000 54 -18.8412 2.00000 55 -18.8265 2.00000 56 -18.8099 2.00000 57 -18.7908 2.00000 58 -18.7895 2.00000 59 -18.7522 2.00000 60 -18.7418 2.00000 61 -18.7020 2.00000 62 -18.6873 2.00000 63 -13.4813 2.00000 64 -13.4805 2.00000 65 -13.0427 2.00000 66 -13.0402 2.00000 67 -12.9098 2.00000 68 -12.9093 2.00000 69 -12.7672 2.00000 70 -12.7670 2.00000 71 -11.6096 2.00000 72 -11.6090 2.00000 73 -11.5923 2.00000 74 -11.5915 2.00000 75 -11.5585 2.00000 76 -11.5583 2.00000 77 -11.1661 2.00000 78 -11.1660 2.00000 79 -11.1475 2.00000 80 -11.1471 2.00000 81 -11.1241 2.00000 82 -11.1234 2.00000 83 -11.1214 2.00000 84 -11.1202 2.00000 85 -11.0965 2.00000 86 -11.0963 2.00000 87 -11.0759 2.00000 88 -11.0757 2.00000 89 -11.0495 2.00000 90 -11.0493 2.00000 91 -11.0478 2.00000 92 -11.0477 2.00000 93 -11.0356 2.00000 94 -11.0353 2.00000 95 -9.5568 2.00000 96 -9.3623 2.00000 97 -9.3215 2.00000 98 -9.1408 2.00000 99 -9.0123 2.00000 100 -8.8286 2.00000 101 -8.8154 2.00000 102 -8.6645 2.00000 103 -8.0452 2.00000 104 -8.0296 2.00000 105 -7.8123 2.00000 106 -7.7830 2.00000 107 -7.7656 2.00000 108 -7.7270 2.00000 109 -7.6890 2.00000 110 -7.6399 2.00000 111 -7.6352 2.00000 112 -7.5656 2.00000 113 -7.5264 2.00000 114 -7.5190 2.00000 115 -7.4739 2.00000 116 -7.4225 2.00000 117 -7.4166 2.00000 118 -7.4007 2.00000 119 -7.3507 2.00000 120 -7.3330 2.00000 121 -7.2815 2.00000 122 -7.2480 2.00000 123 -7.1447 2.00000 124 -7.1214 2.00000 125 -7.0725 2.00000 126 -6.9481 2.00000 127 -6.9351 2.00000 128 -6.9235 2.00000 129 -6.8158 2.00000 130 -6.7523 2.00000 131 -6.7021 2.00000 132 -6.6719 2.00000 133 -6.6347 2.00000 134 -6.5947 2.00000 135 -6.5768 2.00000 136 -6.5177 2.00000 137 -6.4353 2.00000 138 -6.3166 2.00000 139 -6.3047 2.00000 140 -6.2575 2.00000 141 -6.2491 2.00000 142 -6.1643 2.00000 143 -6.1567 2.00000 144 -6.0844 2.00000 145 -5.9164 2.00000 146 -5.8977 2.00000 147 -5.7163 2.00000 148 -5.6969 2.00000 149 -5.4061 2.00000 150 -5.3795 2.00000 151 -5.2213 2.00000 152 -5.2006 2.00000 153 -5.0243 2.00000 154 -5.0159 2.00000 155 -4.8523 2.00000 156 -4.8178 2.00000 157 -4.7530 2.00000 158 -4.7215 2.00000 159 -4.7172 2.00000 160 -4.6609 2.00000 161 -4.6142 2.00000 162 -4.5848 2.00000 163 -4.4940 2.00000 164 -4.4814 2.00000 165 -4.3455 2.00000 166 -4.3094 2.00000 167 -4.2698 2.00000 168 -4.2219 2.00000 169 -3.9008 2.00000 170 -3.8667 2.00000 171 -3.8186 2.00000 172 -3.7630 2.00000 173 -3.6686 2.00000 174 -3.6670 2.00000 175 -3.5957 2.00000 176 -3.5468 2.00000 177 -3.4089 2.00000 178 -3.4038 2.00000 179 -3.3387 2.00000 180 -3.3347 2.00000 181 -3.3132 2.00000 182 -3.2726 2.00000 183 -3.2599 2.00000 184 -3.2322 2.00000 185 -3.2304 2.00000 186 -3.1876 2.00000 187 -3.1816 2.00000 188 -3.1548 2.00000 189 -3.1318 2.00000 190 -3.1307 2.00000 191 -3.0901 2.00000 192 -3.0447 2.00000 193 -3.0328 2.00000 194 -3.0232 2.00000 195 -2.9010 2.00000 196 -2.8614 2.00000 197 -2.8460 2.00000 198 -2.8458 2.00000 199 -2.8049 2.00000 200 -2.7936 2.00000 201 -2.7411 2.00000 202 -2.7388 2.00000 203 -2.5928 2.00000 204 -2.5888 2.00000 205 -2.5746 2.00000 206 -2.5663 2.00000 207 -2.4946 2.00000 208 -2.4880 2.00000 209 -2.3612 2.00000 210 -2.3245 2.00000 211 -2.3158 2.00000 212 -2.3084 2.00000 213 -2.2841 2.00000 214 -2.2613 2.00000 215 -2.2382 2.00000 216 -2.2379 2.00000 217 -2.1870 2.00000 218 -2.1150 2.00000 219 -2.0054 2.00000 220 -1.9586 2.00000 221 -1.8833 2.00000 222 -1.8645 2.00000 223 -1.8540 2.00000 224 -1.8224 2.00000 225 -1.7953 2.00000 226 -1.7773 2.00000 227 -1.7638 2.00000 228 -1.7582 2.00000 229 -1.6231 2.00000 230 -1.6125 2.00000 231 -1.5941 2.00000 232 -1.5752 2.00000 233 -1.5266 2.00000 234 -1.5255 2.00000 235 -1.4566 2.00000 236 -1.4172 2.00000 237 -1.4162 2.00000 238 -1.3734 2.00000 239 -1.3477 2.00000 240 -1.3108 2.00000 241 -1.2975 2.00000 242 -1.2783 2.00000 243 -1.2737 2.00000 244 -1.2676 2.00000 245 -1.2600 2.00000 246 -1.2309 2.00000 247 -1.1876 2.00000 248 -1.1833 2.00000 249 -1.1657 2.00000 250 -1.1058 2.00000 251 -1.0923 2.00000 252 -1.0869 2.00000 253 -1.0475 2.00000 254 -1.0400 2.00000 255 -1.0280 2.00000 256 -0.9958 2.00000 257 -0.9845 2.00000 258 -0.9618 2.00000 259 -0.9552 2.00000 260 -0.9451 2.00000 261 -0.9101 2.00000 262 -0.9042 2.00000 263 -0.8995 2.00000 264 -0.8899 2.00000 265 -0.8221 2.00000 266 -0.8220 2.00000 267 -0.7960 2.00000 268 -0.7406 2.00000 269 -0.7330 2.00000 270 -0.6847 2.00000 271 -0.6789 2.00000 272 -0.6553 2.00000 273 -0.6460 2.00000 274 -0.6324 2.00000 275 -0.5783 2.00000 276 -0.5697 2.00000 277 -0.5415 2.00000 278 -0.4127 2.00000 279 -0.3839 2.00000 280 -0.3650 2.00000 281 5.3884 0.00000 282 5.6486 0.00000 283 5.7521 0.00000 284 5.8806 0.00000 285 6.4150 0.00000 286 6.4444 0.00000 287 6.5729 0.00000 288 6.6477 0.00000 289 6.8347 0.00000 290 6.9056 0.00000 291 7.0620 0.00000 292 7.1181 0.00000 293 7.1655 0.00000 294 7.2113 0.00000 295 7.2346 0.00000 296 7.3898 0.00000 297 7.4110 0.00000 298 7.4739 0.00000 299 7.4959 0.00000 300 7.5794 0.00000 301 7.5894 0.00000 302 7.6523 0.00000 303 7.6977 0.00000 304 7.7731 0.00000 305 7.8339 0.00000 306 7.8399 0.00000 307 7.8677 0.00000 308 7.8718 0.00000 309 7.9292 0.00000 310 7.9516 0.00000 311 7.9677 0.00000 312 7.9746 0.00000 313 8.0495 0.00000 314 8.0742 0.00000 315 8.0944 0.00000 316 8.1079 0.00000 317 8.1341 0.00000 318 8.1364 0.00000 319 8.2466 0.00000 320 8.2568 0.00000 321 8.3337 0.00000 322 8.3483 0.00000 323 8.3747 0.00000 324 8.3792 0.00000 325 8.4052 0.00000 326 8.4571 0.00000 327 8.5016 0.00000 328 8.5211 0.00000 329 8.5635 0.00000 330 8.5805 0.00000 331 8.6059 0.00000 332 8.6353 0.00000 333 8.6663 0.00000 334 8.7253 0.00000 335 8.7490 0.00000 336 8.7634 0.00000 337 8.8187 0.00000 338 8.8477 0.00000 339 8.9280 0.00000 340 8.9361 0.00000 341 8.9472 0.00000 342 8.9926 0.00000 343 9.0174 0.00000 344 9.0227 0.00000 345 9.0776 0.00000 346 9.0941 0.00000 347 9.1224 0.00000 348 9.1233 0.00000 349 9.1988 0.00000 350 9.2186 0.00000 351 9.2203 0.00000 352 9.2561 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0906 2.00000 2 -28.0906 2.00000 3 -27.6112 2.00000 4 -27.6111 2.00000 5 -27.5564 2.00000 6 -27.5562 2.00000 7 -27.5496 2.00000 8 -27.5496 2.00000 9 -23.5675 2.00000 10 -23.5607 2.00000 11 -23.4975 2.00000 12 -23.4906 2.00000 13 -23.0575 2.00000 14 -23.0500 2.00000 15 -22.9991 2.00000 16 -22.9967 2.00000 17 -19.9797 2.00000 18 -19.9593 2.00000 19 -19.8533 2.00000 20 -19.8483 2.00000 21 -19.8192 2.00000 22 -19.7983 2.00000 23 -19.7890 2.00000 24 -19.7878 2.00000 25 -19.6800 2.00000 26 -19.6723 2.00000 27 -19.6447 2.00000 28 -19.6400 2.00000 29 -19.6367 2.00000 30 -19.6285 2.00000 31 -19.5935 2.00000 32 -19.5786 2.00000 33 -19.5595 2.00000 34 -19.5584 2.00000 35 -19.5556 2.00000 36 -19.4891 2.00000 37 -19.3651 2.00000 38 -19.3558 2.00000 39 -19.3282 2.00000 40 -19.3082 2.00000 41 -19.3022 2.00000 42 -19.2995 2.00000 43 -19.2468 2.00000 44 -19.2422 2.00000 45 -19.2381 2.00000 46 -19.2250 2.00000 47 -19.1963 2.00000 48 -19.1752 2.00000 49 -19.1484 2.00000 50 -19.1472 2.00000 51 -18.9178 2.00000 52 -18.8742 2.00000 53 -18.8597 2.00000 54 -18.8417 2.00000 55 -18.8267 2.00000 56 -18.8092 2.00000 57 -18.7901 2.00000 58 -18.7896 2.00000 59 -18.7523 2.00000 60 -18.7418 2.00000 61 -18.7023 2.00000 62 -18.6873 2.00000 63 -13.4820 2.00000 64 -13.4799 2.00000 65 -13.0425 2.00000 66 -13.0404 2.00000 67 -12.9106 2.00000 68 -12.9084 2.00000 69 -12.7694 2.00000 70 -12.7648 2.00000 71 -11.6098 2.00000 72 -11.6091 2.00000 73 -11.5936 2.00000 74 -11.5902 2.00000 75 -11.5585 2.00000 76 -11.5582 2.00000 77 -11.1691 2.00000 78 -11.1607 2.00000 79 -11.1525 2.00000 80 -11.1421 2.00000 81 -11.1291 2.00000 82 -11.1271 2.00000 83 -11.1202 2.00000 84 -11.1131 2.00000 85 -11.1014 2.00000 86 -11.0948 2.00000 87 -11.0776 2.00000 88 -11.0733 2.00000 89 -11.0503 2.00000 90 -11.0501 2.00000 91 -11.0483 2.00000 92 -11.0455 2.00000 93 -11.0360 2.00000 94 -11.0347 2.00000 95 -9.5539 2.00000 96 -9.3653 2.00000 97 -9.3210 2.00000 98 -9.1427 2.00000 99 -9.0050 2.00000 100 -8.8294 2.00000 101 -8.8254 2.00000 102 -8.6597 2.00000 103 -8.0582 2.00000 104 -8.0018 2.00000 105 -7.8128 2.00000 106 -7.8126 2.00000 107 -7.7585 2.00000 108 -7.7199 2.00000 109 -7.6874 2.00000 110 -7.6755 2.00000 111 -7.5875 2.00000 112 -7.5537 2.00000 113 -7.5244 2.00000 114 -7.5203 2.00000 115 -7.4681 2.00000 116 -7.4372 2.00000 117 -7.4306 2.00000 118 -7.4035 2.00000 119 -7.3678 2.00000 120 -7.3302 2.00000 121 -7.2869 2.00000 122 -7.2134 2.00000 123 -7.1664 2.00000 124 -7.1304 2.00000 125 -7.0451 2.00000 126 -6.9383 2.00000 127 -6.9307 2.00000 128 -6.9295 2.00000 129 -6.8367 2.00000 130 -6.7590 2.00000 131 -6.6931 2.00000 132 -6.6743 2.00000 133 -6.6564 2.00000 134 -6.6071 2.00000 135 -6.5534 2.00000 136 -6.5108 2.00000 137 -6.4263 2.00000 138 -6.3185 2.00000 139 -6.2987 2.00000 140 -6.2565 2.00000 141 -6.2495 2.00000 142 -6.1902 2.00000 143 -6.1376 2.00000 144 -6.0826 2.00000 145 -5.9334 2.00000 146 -5.8744 2.00000 147 -5.7222 2.00000 148 -5.7046 2.00000 149 -5.4201 2.00000 150 -5.3273 2.00000 151 -5.2544 2.00000 152 -5.1962 2.00000 153 -5.0519 2.00000 154 -5.0017 2.00000 155 -4.8906 2.00000 156 -4.7729 2.00000 157 -4.7266 2.00000 158 -4.7202 2.00000 159 -4.6933 2.00000 160 -4.6897 2.00000 161 -4.6195 2.00000 162 -4.5795 2.00000 163 -4.5455 2.00000 164 -4.4607 2.00000 165 -4.3363 2.00000 166 -4.3191 2.00000 167 -4.2681 2.00000 168 -4.2257 2.00000 169 -3.9040 2.00000 170 -3.8619 2.00000 171 -3.8256 2.00000 172 -3.7591 2.00000 173 -3.6782 2.00000 174 -3.6690 2.00000 175 -3.5527 2.00000 176 -3.5423 2.00000 177 -3.4298 2.00000 178 -3.4075 2.00000 179 -3.3402 2.00000 180 -3.3092 2.00000 181 -3.3036 2.00000 182 -3.3015 2.00000 183 -3.2704 2.00000 184 -3.2324 2.00000 185 -3.2244 2.00000 186 -3.1860 2.00000 187 -3.1581 2.00000 188 -3.1390 2.00000 189 -3.1282 2.00000 190 -3.1246 2.00000 191 -3.0882 2.00000 192 -3.0791 2.00000 193 -3.0606 2.00000 194 -3.0192 2.00000 195 -2.9025 2.00000 196 -2.9000 2.00000 197 -2.8432 2.00000 198 -2.8021 2.00000 199 -2.7869 2.00000 200 -2.7797 2.00000 201 -2.7441 2.00000 202 -2.7393 2.00000 203 -2.6027 2.00000 204 -2.5911 2.00000 205 -2.5771 2.00000 206 -2.5611 2.00000 207 -2.4837 2.00000 208 -2.4791 2.00000 209 -2.4045 2.00000 210 -2.3238 2.00000 211 -2.3094 2.00000 212 -2.2839 2.00000 213 -2.2778 2.00000 214 -2.2731 2.00000 215 -2.2629 2.00000 216 -2.2164 2.00000 217 -2.1711 2.00000 218 -2.1307 2.00000 219 -2.0130 2.00000 220 -1.9546 2.00000 221 -1.8854 2.00000 222 -1.8621 2.00000 223 -1.8534 2.00000 224 -1.8513 2.00000 225 -1.7894 2.00000 226 -1.7772 2.00000 227 -1.7747 2.00000 228 -1.7591 2.00000 229 -1.6151 2.00000 230 -1.5969 2.00000 231 -1.5954 2.00000 232 -1.5867 2.00000 233 -1.5296 2.00000 234 -1.5065 2.00000 235 -1.4328 2.00000 236 -1.4309 2.00000 237 -1.4080 2.00000 238 -1.3571 2.00000 239 -1.3561 2.00000 240 -1.3163 2.00000 241 -1.3158 2.00000 242 -1.3118 2.00000 243 -1.3003 2.00000 244 -1.2916 2.00000 245 -1.2439 2.00000 246 -1.2373 2.00000 247 -1.2071 2.00000 248 -1.1690 2.00000 249 -1.1233 2.00000 250 -1.1153 2.00000 251 -1.0698 2.00000 252 -1.0674 2.00000 253 -1.0599 2.00000 254 -1.0397 2.00000 255 -0.9991 2.00000 256 -0.9875 2.00000 257 -0.9705 2.00000 258 -0.9587 2.00000 259 -0.9539 2.00000 260 -0.9370 2.00000 261 -0.9361 2.00000 262 -0.9266 2.00000 263 -0.9086 2.00000 264 -0.8986 2.00000 265 -0.8297 2.00000 266 -0.8000 2.00000 267 -0.7917 2.00000 268 -0.7389 2.00000 269 -0.7214 2.00000 270 -0.6991 2.00000 271 -0.6812 2.00000 272 -0.6543 2.00000 273 -0.6501 2.00000 274 -0.6306 2.00000 275 -0.5874 2.00000 276 -0.5628 2.00000 277 -0.5393 2.00000 278 -0.4529 2.00000 279 -0.3729 2.00000 280 -0.3413 2.00000 281 5.4889 0.00000 282 5.6819 0.00000 283 5.8964 0.00000 284 5.8999 0.00000 285 6.1106 0.00000 286 6.1925 0.00000 287 6.3721 0.00000 288 6.7609 0.00000 289 6.9506 0.00000 290 6.9517 0.00000 291 7.1408 0.00000 292 7.1524 0.00000 293 7.2105 0.00000 294 7.2253 0.00000 295 7.3362 0.00000 296 7.3656 0.00000 297 7.4367 0.00000 298 7.4442 0.00000 299 7.5656 0.00000 300 7.5778 0.00000 301 7.6526 0.00000 302 7.6544 0.00000 303 7.7174 0.00000 304 7.7707 0.00000 305 7.7784 0.00000 306 7.7828 0.00000 307 7.8687 0.00000 308 7.8884 0.00000 309 7.8980 0.00000 310 7.9467 0.00000 311 7.9709 0.00000 312 8.0018 0.00000 313 8.0209 0.00000 314 8.0648 0.00000 315 8.1190 0.00000 316 8.1364 0.00000 317 8.1446 0.00000 318 8.1865 0.00000 319 8.2011 0.00000 320 8.2465 0.00000 321 8.2617 0.00000 322 8.2887 0.00000 323 8.3307 0.00000 324 8.3765 0.00000 325 8.3967 0.00000 326 8.4064 0.00000 327 8.4977 0.00000 328 8.5270 0.00000 329 8.5454 0.00000 330 8.6613 0.00000 331 8.6766 0.00000 332 8.6867 0.00000 333 8.7042 0.00000 334 8.7372 0.00000 335 8.7524 0.00000 336 8.8130 0.00000 337 8.8189 0.00000 338 8.8315 0.00000 339 8.8808 0.00000 340 8.9413 0.00000 341 8.9543 0.00000 342 8.9618 0.00000 343 8.9857 0.00000 344 9.0381 0.00000 345 9.0546 0.00000 346 9.0716 0.00000 347 9.1279 0.00000 348 9.1773 0.00000 349 9.1933 0.00000 350 9.2044 0.00000 351 9.2404 0.00000 352 9.2425 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.128 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.128 -2.145 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.753 -0.000 -0.000 -16.507 -0.000 -0.000 -0.001 -0.001 -0.000 -16.755 0.001 -0.000 -16.508 0.001 -0.001 -0.002 -0.000 0.001 -16.756 -0.000 0.001 -16.509 -0.000 -0.000 -16.507 -0.000 -0.000 -16.256 -0.000 -0.000 -0.001 -0.001 -0.000 -16.508 0.001 -0.000 -16.258 0.001 -0.001 -0.002 -0.000 0.001 -16.509 -0.000 0.001 -16.259 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.019 -0.027 0.000 0.020 0.028 0.000 0.000 0.000 -0.001 0.001 -0.007 0.218 0.000 0.089 0.031 0.000 -0.077 -0.016 0.000 0.000 0.002 -0.000 -0.001 0.000 0.000 3.343 0.000 0.000 -1.317 0.000 0.000 0.033 0.012 0.000 0.000 0.000 -0.019 0.089 0.000 3.292 0.011 0.000 -1.286 -0.003 0.000 0.000 0.035 -0.016 -0.009 -0.027 0.031 0.000 0.011 3.221 0.000 -0.003 -1.219 0.000 0.000 -0.023 -0.012 -0.002 0.000 0.000 -1.317 0.000 0.000 1.303 0.000 0.000 -0.026 -0.011 0.000 0.000 0.000 0.020 -0.077 0.000 -1.286 -0.003 0.000 1.290 -0.005 0.000 0.000 -0.028 0.016 0.008 0.028 -0.016 0.000 -0.003 -1.219 0.000 -0.005 1.227 0.000 0.000 0.018 0.012 0.004 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.012 0.000 0.000 -0.011 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.002 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.016 -0.012 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.009 -0.002 0.000 0.008 0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2984976 Edisp (eV): -12.58560 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.06662 1156.06662 1156.06662 Ewald -5218.59624 -8197.39944 -7463.26441 0.00000 -0.00000 426.29765 Hartree 5993.29014 3908.80196 4283.07886 -0.00001 0.00005 288.35523 E(xc) -2509.73347 -2513.86711 -2511.88508 0.00014 0.00002 1.21264 Local -9056.98461 -4181.35882 -5138.33132 0.00173 -0.00004 -686.96448 n-local -688.41092 -696.05385 -691.24821 -0.01488 0.00045 -1.19491 augment 157.30048 168.95644 157.98169 -0.00134 0.00022 -1.20547 Kinetic 10180.39745 10369.48644 10221.28741 0.06199 -0.00021 -27.27031 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.77371 -14.44306 -13.68148 -0.00000 0.00000 0.33002 ------------------------------------------------------------------------------------- Total -0.44426 0.18917 0.00409 0.00000 0.00000 -0.43965 in kB -0.47655 0.20292 0.00438 0.00000 0.00000 -0.47160 external pressure = -0.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.63 direct lattice vectors reciprocal lattice vectors 19.707379057 0.000000000 -0.083818428 0.050761833 -0.062397030 0.004565523 9.853689529 8.013201930 -0.041909214 0.000000000 0.124794060 0.000000000 -0.850994454 0.000000000 9.461794037 0.000449680 0.000000000 0.105728646 length of vectors 19.707557303 12.700722770 9.499986209 0.080566724 0.124794060 0.105729603 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.288E-05 0.561E+02 0.131E+03 -.656E-11 -.566E+02 0.641E+00 0.000E+00 0.538E+00 0.959E-04 0.487E-06 0.400E-03 0.132E+03 -.288E-05 -.561E+02 -.131E+03 0.777E-11 0.566E+02 -.641E+00 0.000E+00 -.538E+00 -.959E-04 -.487E-06 -.400E-03 -.133E+03 -.417E-05 0.514E+02 0.132E+03 0.230E-10 -.521E+02 0.106E+01 0.000E+00 0.561E+00 -.106E-02 -.395E-06 0.525E-02 0.133E+03 0.417E-05 -.514E+02 -.132E+03 -.330E-11 0.521E+02 -.106E+01 0.000E+00 -.561E+00 0.106E-02 0.395E-06 -.525E-02 -.323E+02 -.766E+02 -.646E+02 0.318E+02 0.759E+02 0.653E+02 0.443E+00 0.618E+00 -.551E+00 -.451E-02 0.161E-02 -.210E-02 0.323E+02 -.766E+02 0.646E+02 -.318E+02 0.759E+02 -.653E+02 -.443E+00 0.618E+00 0.551E+00 0.452E-02 0.161E-02 0.210E-02 0.323E+02 0.766E+02 0.646E+02 -.318E+02 -.759E+02 -.653E+02 -.443E+00 -.618E+00 0.551E+00 0.451E-02 -.161E-02 0.210E-02 -.323E+02 0.766E+02 -.646E+02 0.318E+02 -.759E+02 0.653E+02 0.443E+00 -.618E+00 -.551E+00 -.452E-02 -.161E-02 -.210E-02 -.734E-12 0.153E-13 -.201E-11 0.893E-12 0.914E-13 -.919E-12 0.158E-26 0.000E+00 0.000E+00 -.114E-12 0.115E-11 -.885E-12 0.163E-13 0.116E-12 0.667E-13 0.308E-11 -.969E-11 -.207E-11 -.201E-26 0.000E+00 -.101E-27 0.116E-12 0.139E-12 0.344E-12 -.661E-13 -.523E-13 -.174E-13 -.475E-12 0.275E-12 -.246E-12 -.404E-27 0.000E+00 0.000E+00 0.224E-12 -.837E-12 -.963E-12 -.386E-12 -.371E-12 0.189E-11 -.239E-12 -.206E-12 0.467E-12 -.303E-27 0.000E+00 0.000E+00 -.323E-12 -.606E-14 -.751E-12 -.202E+01 0.412E+01 0.764E+01 0.197E+01 -.405E+01 -.836E+01 0.250E-01 -.413E-01 0.699E+00 0.281E-03 0.109E-02 0.593E-03 0.202E+01 0.412E+01 -.764E+01 -.197E+01 -.405E+01 0.836E+01 -.250E-01 -.413E-01 -.699E+00 -.281E-03 0.109E-02 -.593E-03 0.202E+01 -.412E+01 -.764E+01 -.197E+01 0.405E+01 0.836E+01 -.250E-01 0.413E-01 -.699E+00 -.281E-03 -.109E-02 -.593E-03 -.202E+01 -.412E+01 0.764E+01 0.197E+01 0.405E+01 -.836E+01 0.250E-01 0.413E-01 0.699E+00 0.281E-03 -.109E-02 0.593E-03 -.630E+02 -.348E+01 -.131E+01 0.620E+02 0.189E+01 0.264E+01 0.943E+00 0.158E+01 -.132E+01 -.419E-02 0.424E-02 -.177E-02 0.630E+02 -.348E+01 0.131E+01 -.620E+02 0.189E+01 -.264E+01 -.943E+00 0.158E+01 0.132E+01 0.419E-02 0.424E-02 0.177E-02 0.630E+02 0.348E+01 0.131E+01 -.620E+02 -.189E+01 -.264E+01 -.943E+00 -.158E+01 0.132E+01 0.419E-02 -.424E-02 0.177E-02 -.630E+02 0.348E+01 -.131E+01 0.620E+02 -.189E+01 0.264E+01 0.943E+00 -.158E+01 -.132E+01 -.419E-02 -.424E-02 -.177E-02 0.384E+02 0.478E+01 0.703E+01 -.405E+02 -.453E+01 -.637E+01 0.211E+01 -.214E+00 -.683E+00 0.104E-02 0.554E-03 -.247E-02 -.384E+02 0.478E+01 -.703E+01 0.405E+02 -.453E+01 0.637E+01 -.211E+01 -.214E+00 0.683E+00 -.104E-02 0.554E-03 0.247E-02 -.384E+02 -.478E+01 -.703E+01 0.405E+02 0.453E+01 0.637E+01 -.211E+01 0.214E+00 0.683E+00 -.104E-02 -.554E-03 0.247E-02 0.384E+02 -.478E+01 0.703E+01 -.405E+02 0.453E+01 -.637E+01 0.211E+01 0.214E+00 -.683E+00 0.104E-02 -.554E-03 -.247E-02 0.288E+02 -.327E-05 -.583E+02 -.292E+02 0.609E-11 0.586E+02 0.478E+00 0.000E+00 -.280E+00 -.196E-02 -.563E-07 0.615E-02 -.288E+02 0.327E-05 0.583E+02 0.292E+02 -.350E-11 -.586E+02 -.478E+00 0.000E+00 0.280E+00 0.196E-02 0.563E-07 -.615E-02 0.224E+02 -.127E-05 0.821E+02 -.227E+02 -.541E-11 -.827E+02 0.212E+00 0.000E+00 0.630E+00 -.936E-02 0.695E-08 0.768E-03 -.224E+02 0.127E-05 -.821E+02 0.227E+02 0.627E-11 0.827E+02 -.212E+00 0.000E+00 -.630E+00 0.936E-02 -.695E-08 -.768E-03 0.219E+02 -.832E+02 0.316E+02 -.221E+02 0.834E+02 -.320E+02 0.227E+00 -.172E+00 0.374E+00 -.319E-02 0.223E-02 -.209E-02 -.219E+02 -.832E+02 -.316E+02 0.221E+02 0.834E+02 0.320E+02 -.227E+00 -.172E+00 -.374E+00 0.319E-02 0.223E-02 0.209E-02 -.219E+02 0.832E+02 -.316E+02 0.221E+02 -.834E+02 0.320E+02 -.227E+00 0.172E+00 -.374E+00 0.319E-02 -.223E-02 0.209E-02 0.219E+02 0.832E+02 0.316E+02 -.221E+02 -.834E+02 -.320E+02 0.227E+00 0.172E+00 0.374E+00 -.319E-02 -.223E-02 -.209E-02 0.332E+02 -.207E+03 0.992E+02 -.432E+02 0.242E+03 -.119E+03 0.101E+02 -.349E+02 0.198E+02 -.192E-03 0.446E-03 0.457E-02 -.332E+02 -.207E+03 -.992E+02 0.432E+02 0.242E+03 0.119E+03 -.101E+02 -.349E+02 -.198E+02 0.192E-03 0.446E-03 -.457E-02 -.332E+02 0.207E+03 -.992E+02 0.432E+02 -.242E+03 0.119E+03 -.101E+02 0.349E+02 -.198E+02 0.192E-03 -.446E-03 -.457E-02 0.332E+02 0.207E+03 0.992E+02 -.432E+02 -.242E+03 -.119E+03 0.101E+02 0.349E+02 0.198E+02 -.192E-03 -.446E-03 0.457E-02 -.311E+01 0.221E+03 0.124E+03 -.619E+01 -.256E+03 -.147E+03 0.929E+01 0.348E+02 0.224E+02 -.277E-02 0.256E-02 0.602E-02 0.311E+01 0.221E+03 -.124E+03 0.619E+01 -.256E+03 0.147E+03 -.929E+01 0.348E+02 -.224E+02 0.277E-02 0.256E-02 -.602E-02 0.311E+01 -.221E+03 -.124E+03 0.619E+01 0.256E+03 0.147E+03 -.929E+01 -.348E+02 -.224E+02 0.277E-02 -.256E-02 -.602E-02 -.311E+01 -.221E+03 0.124E+03 -.619E+01 0.256E+03 -.147E+03 0.929E+01 -.348E+02 0.224E+02 -.277E-02 -.256E-02 0.602E-02 0.299E+02 -.330E+01 -.248E+03 -.444E+02 0.288E+01 0.290E+03 0.145E+02 0.410E+00 -.421E+02 -.149E-02 0.471E-02 -.483E-02 -.299E+02 -.330E+01 0.248E+03 0.444E+02 0.288E+01 -.290E+03 -.145E+02 0.410E+00 0.421E+02 0.149E-02 0.471E-02 0.483E-02 -.299E+02 0.330E+01 0.248E+03 0.444E+02 -.288E+01 -.290E+03 -.145E+02 -.410E+00 0.421E+02 0.149E-02 -.471E-02 0.483E-02 0.299E+02 0.330E+01 -.248E+03 -.444E+02 -.288E+01 0.290E+03 0.145E+02 -.410E+00 -.421E+02 -.149E-02 -.471E-02 -.483E-02 -.173E+02 -.203E+03 0.110E+03 0.921E+01 0.237E+03 -.128E+03 0.814E+01 -.339E+02 0.178E+02 -.251E-02 0.230E-02 0.101E-02 0.173E+02 -.203E+03 -.110E+03 -.921E+01 0.237E+03 0.128E+03 -.814E+01 -.339E+02 -.178E+02 0.251E-02 0.230E-02 -.101E-02 0.173E+02 0.203E+03 -.110E+03 -.921E+01 -.237E+03 0.128E+03 -.814E+01 0.339E+02 -.178E+02 0.251E-02 -.230E-02 -.101E-02 -.173E+02 0.203E+03 0.110E+03 0.921E+01 -.237E+03 -.128E+03 0.814E+01 0.339E+02 0.178E+02 -.251E-02 -.230E-02 0.101E-02 0.254E+02 0.198E+03 0.109E+03 -.364E+02 -.232E+03 -.127E+03 0.111E+02 0.342E+02 0.182E+02 0.846E-03 0.440E-02 0.510E-02 -.254E+02 0.198E+03 -.109E+03 0.364E+02 -.232E+03 0.127E+03 -.111E+02 0.342E+02 -.182E+02 -.846E-03 0.440E-02 -.510E-02 -.254E+02 -.198E+03 -.109E+03 0.364E+02 0.232E+03 0.127E+03 -.111E+02 -.342E+02 -.182E+02 -.846E-03 -.440E-02 -.510E-02 0.254E+02 -.198E+03 0.109E+03 -.364E+02 0.232E+03 -.127E+03 0.111E+02 -.342E+02 0.182E+02 0.846E-03 -.440E-02 0.510E-02 0.383E+02 0.988E+00 -.212E+03 -.497E+02 0.830E+00 0.250E+03 0.114E+02 -.182E+01 -.379E+02 0.148E-02 -.611E-03 -.238E-02 -.383E+02 0.988E+00 0.212E+03 0.497E+02 0.830E+00 -.250E+03 -.114E+02 -.182E+01 0.379E+02 -.148E-02 -.611E-03 0.238E-02 -.383E+02 -.988E+00 0.212E+03 0.497E+02 -.830E+00 -.250E+03 -.114E+02 0.182E+01 0.379E+02 -.148E-02 0.611E-03 0.238E-02 0.383E+02 -.988E+00 -.212E+03 -.497E+02 -.830E+00 0.250E+03 0.114E+02 0.182E+01 -.379E+02 0.148E-02 0.611E-03 -.238E-02 -.251E+03 -.476E+02 -.899E+01 0.292E+03 0.538E+02 0.123E+02 -.407E+02 -.617E+01 -.334E+01 -.432E-02 0.223E-02 -.472E-03 0.251E+03 -.476E+02 0.899E+01 -.292E+03 0.538E+02 -.123E+02 0.407E+02 -.617E+01 0.334E+01 0.432E-02 0.223E-02 0.472E-03 0.251E+03 0.476E+02 0.899E+01 -.292E+03 -.538E+02 -.123E+02 0.407E+02 0.617E+01 0.334E+01 0.432E-02 -.223E-02 0.472E-03 -.251E+03 0.476E+02 -.899E+01 0.292E+03 -.538E+02 0.123E+02 -.407E+02 0.617E+01 -.334E+01 -.432E-02 -.223E-02 -.472E-03 -.265E+03 0.183E+02 0.209E+01 0.312E+03 -.190E+02 -.141E+01 -.467E+02 0.709E+00 -.732E+00 -.344E-02 -.135E-02 0.135E-02 0.265E+03 0.183E+02 -.209E+01 -.312E+03 -.190E+02 0.141E+01 0.467E+02 0.709E+00 0.732E+00 0.344E-02 -.135E-02 -.135E-02 0.265E+03 -.183E+02 -.209E+01 -.312E+03 0.190E+02 0.141E+01 0.467E+02 -.709E+00 0.732E+00 0.344E-02 0.135E-02 -.135E-02 -.265E+03 -.183E+02 0.209E+01 0.312E+03 0.190E+02 -.141E+01 -.467E+02 -.709E+00 -.732E+00 -.344E-02 0.135E-02 0.135E-02 0.322E+01 0.143E-04 -.115E+03 -.159E+02 -.272E-11 0.810E+02 0.127E+02 0.000E+00 0.341E+02 -.424E-02 -.222E-06 0.463E-02 -.322E+01 -.143E-04 0.115E+03 0.159E+02 -.961E-11 -.810E+02 -.127E+02 0.000E+00 -.341E+02 0.424E-02 0.222E-06 -.463E-02 0.373E+01 0.408E-05 -.118E+03 -.962E+01 0.407E-11 0.854E+02 0.588E+01 0.000E+00 0.326E+02 -.111E-02 0.128E-06 -.185E-02 -.373E+01 -.408E-05 0.118E+03 0.962E+01 -.348E-11 -.854E+02 -.588E+01 0.000E+00 -.326E+02 0.111E-02 -.128E-06 0.185E-02 0.222E+02 0.564E+02 0.160E+01 -.258E+02 -.244E+02 -.127E+02 0.366E+01 -.320E+02 0.111E+02 0.819E-04 -.206E-02 -.127E-02 -.222E+02 0.564E+02 -.160E+01 0.258E+02 -.244E+02 0.127E+02 -.366E+01 -.320E+02 -.111E+02 -.809E-04 -.206E-02 0.127E-02 -.222E+02 -.564E+02 -.160E+01 0.258E+02 0.244E+02 0.127E+02 -.366E+01 0.320E+02 -.111E+02 -.819E-04 0.206E-02 0.127E-02 0.222E+02 -.564E+02 0.160E+01 -.258E+02 0.244E+02 -.127E+02 0.366E+01 0.320E+02 0.111E+02 0.809E-04 0.206E-02 -.127E-02 0.165E+02 -.103E+03 0.160E+03 -.506E+02 0.953E+02 -.179E+03 0.341E+02 0.788E+01 0.194E+02 -.276E-02 0.393E-02 0.112E-03 -.165E+02 -.103E+03 -.160E+03 0.506E+02 0.953E+02 0.179E+03 -.341E+02 0.788E+01 -.194E+02 0.276E-02 0.393E-02 -.111E-03 -.165E+02 0.103E+03 -.160E+03 0.506E+02 -.953E+02 0.179E+03 -.341E+02 -.788E+01 -.194E+02 0.276E-02 -.393E-02 -.112E-03 0.165E+02 0.103E+03 0.160E+03 -.506E+02 -.953E+02 -.179E+03 0.341E+02 -.788E+01 0.194E+02 -.276E-02 -.393E-02 0.111E-03 0.233E+02 0.145E+03 0.313E+02 -.583E+02 -.137E+03 -.194E+02 0.350E+02 -.753E+01 -.120E+02 0.499E-02 0.349E-02 -.127E-01 -.233E+02 0.145E+03 -.313E+02 0.583E+02 -.137E+03 0.194E+02 -.350E+02 -.753E+01 0.120E+02 -.500E-02 0.349E-02 0.127E-01 -.233E+02 -.145E+03 -.313E+02 0.583E+02 0.137E+03 0.194E+02 -.350E+02 0.753E+01 0.120E+02 -.499E-02 -.349E-02 0.127E-01 0.233E+02 -.145E+03 0.313E+02 -.583E+02 0.137E+03 -.194E+02 0.350E+02 0.753E+01 -.120E+02 0.500E-02 -.349E-02 -.127E-01 -.182E+02 0.364E+02 -.285E+02 0.390E+02 -.142E+02 0.407E+02 -.208E+02 -.223E+02 -.122E+02 -.254E-03 -.358E-02 0.312E-02 0.182E+02 0.364E+02 0.285E+02 -.390E+02 -.142E+02 -.407E+02 0.208E+02 -.223E+02 0.122E+02 0.253E-03 -.358E-02 -.312E-02 0.182E+02 -.364E+02 0.285E+02 -.390E+02 0.142E+02 -.407E+02 0.208E+02 0.223E+02 0.122E+02 0.254E-03 0.358E-02 -.312E-02 -.182E+02 -.364E+02 -.285E+02 0.390E+02 0.142E+02 0.407E+02 -.208E+02 0.223E+02 -.122E+02 -.253E-03 0.358E-02 0.312E-02 0.294E+02 0.143E-04 -.531E+02 -.580E+02 0.888E-13 0.305E+02 0.285E+02 0.000E+00 0.226E+02 -.141E-02 0.411E-06 -.342E-02 -.294E+02 -.143E-04 0.531E+02 0.580E+02 0.125E-11 -.305E+02 -.285E+02 0.000E+00 -.226E+02 0.141E-02 -.411E-06 0.342E-02 -.700E+02 0.761E-05 -.399E+02 0.779E+02 -.890E-13 0.418E+02 -.784E+01 0.000E+00 -.182E+01 -.161E-03 -.768E-07 0.645E-03 0.700E+02 -.761E-05 0.399E+02 -.779E+02 -.539E-12 -.418E+02 0.784E+01 0.000E+00 0.182E+01 0.161E-03 0.768E-07 -.645E-03 0.367E+02 0.219E-05 -.881E+02 -.412E+02 -.331E-12 0.953E+02 0.446E+01 0.000E+00 -.721E+01 0.332E-03 -.757E-07 0.629E-03 -.367E+02 -.219E-05 0.881E+02 0.412E+02 -.751E-12 -.953E+02 -.446E+01 0.000E+00 0.721E+01 -.332E-03 0.757E-07 -.629E-03 -.544E+02 0.650E-05 -.382E+02 0.613E+02 0.537E-12 0.408E+02 -.693E+01 0.000E+00 -.250E+01 -.112E-02 0.445E-07 -.378E-03 0.544E+02 -.650E-05 0.382E+02 -.613E+02 -.433E-12 -.408E+02 0.693E+01 0.000E+00 0.250E+01 0.112E-02 -.445E-07 0.378E-03 0.457E+02 -.424E-07 -.924E+02 -.506E+02 0.257E-12 0.993E+02 0.494E+01 0.000E+00 -.683E+01 0.946E-05 0.248E-07 -.140E-03 -.457E+02 0.424E-07 0.924E+02 0.506E+02 -.985E-13 -.993E+02 -.494E+01 0.000E+00 0.683E+01 -.946E-05 -.248E-07 0.140E-03 -.364E+02 0.275E+02 -.486E+02 0.409E+02 -.294E+02 0.538E+02 -.443E+01 0.190E+01 -.514E+01 0.157E-03 -.514E-03 -.128E-03 0.364E+02 0.275E+02 0.486E+02 -.409E+02 -.294E+02 -.538E+02 0.443E+01 0.190E+01 0.514E+01 -.157E-03 -.514E-03 0.128E-03 0.364E+02 -.275E+02 0.486E+02 -.409E+02 0.294E+02 -.538E+02 0.443E+01 -.190E+01 0.514E+01 -.157E-03 0.514E-03 0.128E-03 -.364E+02 -.275E+02 -.486E+02 0.409E+02 0.294E+02 0.538E+02 -.443E+01 -.190E+01 -.514E+01 0.157E-03 0.514E-03 -.128E-03 0.424E+02 0.663E+02 0.175E+02 -.469E+02 -.725E+02 -.191E+02 0.447E+01 0.614E+01 0.158E+01 -.337E-03 -.771E-03 -.391E-03 -.424E+02 0.663E+02 -.175E+02 0.469E+02 -.725E+02 0.191E+02 -.447E+01 0.614E+01 -.158E+01 0.337E-03 -.771E-03 0.391E-03 -.424E+02 -.663E+02 -.175E+02 0.469E+02 0.725E+02 0.191E+02 -.447E+01 -.614E+01 -.158E+01 0.337E-03 0.771E-03 0.391E-03 0.424E+02 -.663E+02 0.175E+02 -.469E+02 0.725E+02 -.191E+02 0.447E+01 -.614E+01 0.158E+01 -.337E-03 0.771E-03 -.391E-03 -.627E+02 -.198E+02 0.450E+02 0.697E+02 0.197E+02 -.483E+02 -.700E+01 0.140E+00 0.333E+01 -.369E-03 0.906E-03 -.187E-03 0.627E+02 -.198E+02 -.450E+02 -.697E+02 0.197E+02 0.483E+02 0.700E+01 0.140E+00 -.333E+01 0.368E-03 0.906E-03 0.187E-03 0.627E+02 0.198E+02 -.450E+02 -.697E+02 -.197E+02 0.483E+02 0.700E+01 -.140E+00 -.333E+01 0.369E-03 -.906E-03 0.187E-03 -.627E+02 0.198E+02 0.450E+02 0.697E+02 -.197E+02 -.483E+02 -.700E+01 -.140E+00 0.333E+01 -.368E-03 -.906E-03 -.187E-03 -.165E+02 -.458E+02 -.233E+02 0.175E+02 0.494E+02 0.302E+02 -.982E+00 -.363E+01 -.691E+01 -.318E-03 0.911E-03 0.481E-03 0.165E+02 -.458E+02 0.233E+02 -.175E+02 0.494E+02 -.302E+02 0.982E+00 -.363E+01 0.691E+01 0.318E-03 0.911E-03 -.481E-03 0.165E+02 0.458E+02 0.233E+02 -.175E+02 -.494E+02 -.302E+02 0.982E+00 0.363E+01 0.691E+01 0.318E-03 -.911E-03 -.481E-03 -.165E+02 0.458E+02 -.233E+02 0.175E+02 -.494E+02 0.302E+02 -.982E+00 0.363E+01 -.691E+01 -.318E-03 -.911E-03 0.481E-03 -.350E+02 0.157E+02 0.596E+02 0.383E+02 -.132E+02 -.666E+02 -.332E+01 -.252E+01 0.699E+01 0.366E-04 -.200E-03 -.992E-03 0.350E+02 0.157E+02 -.596E+02 -.383E+02 -.132E+02 0.666E+02 0.332E+01 -.252E+01 -.699E+01 -.368E-04 -.200E-03 0.992E-03 0.350E+02 -.157E+02 -.596E+02 -.383E+02 0.132E+02 0.666E+02 0.332E+01 0.252E+01 -.699E+01 -.366E-04 0.200E-03 0.992E-03 -.350E+02 -.157E+02 0.596E+02 0.383E+02 0.132E+02 -.666E+02 -.332E+01 0.252E+01 0.699E+01 0.368E-04 0.200E-03 -.992E-03 -.451E+02 0.656E+02 -.151E+02 0.499E+02 -.712E+02 0.184E+02 -.480E+01 0.565E+01 -.335E+01 0.793E-03 -.152E-02 -.306E-03 0.451E+02 0.656E+02 0.151E+02 -.499E+02 -.712E+02 -.184E+02 0.480E+01 0.565E+01 0.335E+01 -.794E-03 -.152E-02 0.306E-03 0.451E+02 -.656E+02 0.151E+02 -.499E+02 0.712E+02 -.184E+02 0.480E+01 -.565E+01 0.335E+01 -.793E-03 0.152E-02 0.306E-03 -.451E+02 -.656E+02 -.151E+02 0.499E+02 0.712E+02 0.184E+02 -.480E+01 -.565E+01 -.335E+01 0.794E-03 0.152E-02 -.306E-03 -.103E+01 0.806E+02 -.531E+01 0.157E+01 -.883E+02 0.500E+01 -.575E+00 0.766E+01 0.301E+00 -.780E-04 -.586E-03 0.473E-03 0.103E+01 0.806E+02 0.531E+01 -.157E+01 -.883E+02 -.500E+01 0.575E+00 0.766E+01 -.301E+00 0.780E-04 -.586E-03 -.473E-03 0.103E+01 -.806E+02 0.531E+01 -.157E+01 0.883E+02 -.500E+01 0.575E+00 -.766E+01 -.301E+00 0.780E-04 0.586E-03 -.473E-03 -.103E+01 -.806E+02 -.531E+01 0.157E+01 0.883E+02 0.500E+01 -.575E+00 -.766E+01 0.301E+00 -.780E-04 0.586E-03 0.473E-03 0.431E+02 -.102E+02 0.220E+02 -.496E+02 0.119E+02 -.260E+02 0.647E+01 -.168E+01 0.396E+01 -.308E-03 -.216E-03 0.231E-03 -.431E+02 -.102E+02 -.220E+02 0.496E+02 0.119E+02 0.260E+02 -.647E+01 -.168E+01 -.396E+01 0.308E-03 -.216E-03 -.231E-03 -.431E+02 0.102E+02 -.220E+02 0.496E+02 -.119E+02 0.260E+02 -.647E+01 0.168E+01 -.396E+01 0.308E-03 0.216E-03 -.231E-03 0.431E+02 0.102E+02 0.220E+02 -.496E+02 -.119E+02 -.260E+02 0.647E+01 0.168E+01 0.396E+01 -.308E-03 0.216E-03 0.231E-03 -.590E+02 0.347E-05 0.179E+02 0.659E+02 -.312E-12 -.205E+02 -.691E+01 0.000E+00 0.265E+01 -.110E-03 0.727E-07 -.393E-03 0.590E+02 -.347E-05 -.179E+02 -.659E+02 0.605E-12 0.205E+02 0.691E+01 0.000E+00 -.265E+01 0.110E-03 -.727E-07 0.393E-03 0.122E+02 0.154E-05 -.803E+02 -.125E+02 0.233E-12 0.885E+02 0.324E+00 0.000E+00 -.812E+01 -.601E-03 0.974E-08 0.399E-03 -.122E+02 -.154E-05 0.803E+02 0.125E+02 0.699E-12 -.885E+02 -.324E+00 0.000E+00 0.812E+01 0.601E-03 -.974E-08 -.399E-03 ----------------------------------------------------------------------------------------------- -.118E-09 -.123E-09 0.691E-10 0.551E-12 -.209E-12 -.810E-12 -.142E-13 0.000E+00 -.355E-14 -.120E-10 -.101E-10 -.230E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35570 0.00000 3.86860 0.014129 0.000000 -0.003206 5.50068 0.00000 5.50938 -0.014129 0.000000 0.003206 2.98678 0.00000 8.94842 -0.007528 0.000000 -0.001991 15.86961 0.00000 0.42956 0.007528 0.000000 0.001991 22.83921 4.92951 7.86647 -0.006609 0.003569 -0.006690 15.72455 4.92951 1.42769 0.006609 0.003569 0.006690 5.87086 3.08369 1.46960 0.006609 -0.003569 0.006690 12.98553 3.08369 7.90838 -0.006609 -0.003569 -0.006690 9.42819 0.00000 4.68899 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50135 4.00660 4.70994 0.000000 0.000000 0.000000 14.35504 4.00660 4.66803 0.000000 0.000000 0.000000 19.52125 3.99601 2.20596 -0.026997 0.000777 0.005332 19.04252 3.99601 7.08820 0.026997 0.000777 -0.005332 9.18883 4.01719 7.13011 0.026997 -0.000777 -0.005332 9.66756 4.01719 2.24787 -0.026997 -0.000777 0.005332 21.15969 5.30154 4.81496 0.014144 -0.011079 0.022407 17.40407 5.30154 4.47919 -0.014144 -0.011079 -0.022407 7.55039 2.71166 4.52110 -0.014144 0.011079 -0.022407 11.30600 2.71166 4.85687 0.014144 0.011079 0.022407 16.91943 2.72816 9.24625 -0.007407 0.029282 -0.017180 21.64433 2.72816 0.04791 0.007407 0.029282 0.017180 11.79064 5.28504 0.08982 0.007407 -0.029282 0.017180 7.06574 5.28504 9.28816 -0.007407 -0.029282 -0.017180 3.76391 0.00000 2.71832 -0.003571 0.000000 -0.004055 15.09248 0.00000 6.65965 0.003571 0.000000 0.004055 2.19119 0.00000 5.95508 -0.033889 0.000000 -0.008945 16.66520 0.00000 3.42290 0.033889 0.000000 0.008945 23.19833 6.24296 1.14695 0.010557 -0.003768 0.005434 15.36543 6.24296 8.14720 -0.010557 -0.003768 -0.005434 5.51174 1.77024 8.18911 -0.010557 0.003768 -0.005434 13.34464 1.77024 1.18886 0.010557 0.003768 0.005434 20.31562 3.83931 8.64197 -0.000319 -0.026843 0.016946 18.24815 3.83931 0.65219 0.000319 -0.026843 -0.016946 8.39446 4.17389 0.69410 0.000319 0.026843 -0.016946 10.46193 4.17389 8.68387 -0.000319 0.026843 0.016946 20.72587 4.16779 3.95807 -0.024120 -0.016055 -0.033208 17.83789 4.16779 5.33609 0.024120 -0.016055 0.033208 7.98420 3.84541 5.37800 0.024120 0.016055 0.033208 10.87218 3.84541 3.99998 -0.024120 0.016055 -0.033208 20.59003 5.15593 6.16494 -0.009058 0.011876 0.026367 17.97373 5.15593 3.12922 0.009058 0.011876 -0.026367 8.12004 2.85728 3.17113 0.009058 -0.011876 -0.026367 10.73634 2.85728 6.20685 -0.009058 -0.011876 0.026367 20.72127 6.59594 4.19162 0.004371 0.016166 -0.025859 17.84250 6.59594 5.10253 -0.004371 0.016166 0.025859 7.98881 1.41727 5.14444 -0.004371 -0.016166 0.025859 10.86758 1.41727 4.23353 0.004371 -0.016166 -0.025859 20.28549 1.42916 8.97692 0.003063 0.017105 0.001242 18.27828 1.42916 0.31724 -0.003063 0.017105 -0.001242 8.42459 6.58405 0.35915 -0.003063 -0.017105 -0.001242 10.43180 6.58405 9.01883 0.003063 -0.017105 0.001242 21.12661 2.95774 1.43718 -0.006906 -0.004428 0.002503 17.43716 2.95774 7.85698 0.006906 -0.004428 -0.002503 7.58347 5.05547 7.89888 0.006906 0.004428 -0.002503 11.27292 5.05547 1.47909 -0.006906 0.004428 0.002503 22.64608 5.35954 4.89985 0.007464 0.005342 -0.008201 15.91769 5.35954 4.39430 -0.007464 0.005342 0.008201 6.06400 2.65367 4.43621 -0.007464 -0.005342 0.008201 12.79239 2.65367 4.94176 0.007464 -0.005342 -0.008201 3.41020 2.69945 0.14729 -0.022926 -0.005443 -0.012480 15.44618 2.69945 9.23069 0.022926 -0.005443 0.012480 25.29987 5.31375 9.18878 0.022926 0.005443 0.012480 13.26389 5.31375 0.10538 -0.022926 0.005443 -0.012480 0.61384 0.00000 2.00111 -0.024981 0.000000 -0.036007 18.24255 0.00000 7.37686 0.024981 0.000000 0.036007 9.97950 0.00000 6.64852 -0.010434 0.000000 -0.018790 8.87688 0.00000 2.72946 0.010434 0.000000 0.018790 3.64133 2.74420 6.11173 -0.002945 0.022884 -0.016166 15.21505 2.74420 3.26624 0.002945 0.022884 0.016166 25.06874 5.26900 3.22433 0.002945 -0.022884 0.016166 13.49502 5.26900 6.06982 -0.002945 -0.022884 -0.016166 20.23119 5.82932 1.57156 -0.004127 0.003843 -0.023017 18.33258 5.82932 7.72260 0.004127 0.003843 0.023017 8.47889 2.18388 7.76451 0.004127 -0.003843 0.023017 10.37750 2.18388 1.61347 -0.004127 -0.003843 -0.023017 19.80919 2.37079 6.04745 0.008684 -0.011503 0.007340 18.75458 2.37079 3.24671 -0.008684 -0.011503 -0.007340 8.90089 5.64241 3.28862 -0.008684 0.011503 -0.007340 9.95550 5.64241 6.08936 0.008684 0.011503 0.007340 3.58647 3.01050 3.18740 -0.005524 -0.004146 0.012116 15.26992 3.01050 6.19058 0.005524 -0.004146 -0.012116 25.12361 5.00271 6.14867 0.005524 0.004146 -0.012116 13.44016 5.00271 3.14549 -0.005524 0.004146 0.012116 12.32722 0.00000 7.79858 -0.015345 0.000000 0.029542 6.52917 0.00000 1.57940 0.015345 0.000000 -0.029542 1.56608 0.00000 2.24160 0.008321 0.000000 0.019391 17.29030 0.00000 7.13638 -0.008321 0.000000 -0.019391 0.11619 0.00000 2.83434 -0.031410 0.000000 -0.001366 18.74020 0.00000 6.54364 0.031410 0.000000 0.001366 10.91364 0.00000 7.00232 0.002102 0.000000 0.002297 7.94275 0.00000 2.37565 -0.002102 0.000000 -0.002297 9.41527 0.00000 7.44002 0.005146 0.000000 -0.000512 9.44111 0.00000 1.93795 -0.005146 0.000000 0.000512 4.26779 2.45080 6.84238 0.008143 -0.020305 0.026824 14.58860 2.45080 2.53559 -0.008143 -0.020305 -0.026824 24.44229 5.56240 2.49368 -0.008143 0.020305 -0.026824 14.12148 5.56240 6.80047 0.008143 0.020305 0.026824 3.08362 1.95073 5.91922 -0.014174 -0.015513 -0.004001 15.77276 1.95073 3.45875 0.014174 -0.015513 0.004001 25.62645 6.06247 3.41684 0.014174 0.015513 0.004001 12.93731 6.06247 5.87731 -0.014174 0.015513 -0.004001 21.13644 5.81522 1.16949 -0.009508 -0.024549 -0.015548 17.42732 5.81522 8.12467 0.009508 -0.024549 0.015548 7.57363 2.19798 8.16657 0.009508 0.024549 0.015548 11.28275 2.19798 1.21140 -0.009508 0.024549 -0.015548 20.37672 6.28209 2.43741 0.004416 -0.012699 -0.000029 18.18705 6.28209 6.85674 -0.004416 -0.012699 0.000029 8.33336 1.73111 6.89865 -0.004416 0.012699 0.000029 10.52303 1.73111 2.47932 0.004416 0.012699 -0.000029 20.23016 2.66489 5.20980 0.029157 -0.002343 -0.010241 18.33360 2.66489 4.08436 -0.029157 -0.002343 0.010241 8.47991 5.34832 4.12627 -0.029157 0.002343 0.010241 10.37648 5.34832 5.25171 0.029157 0.002343 -0.010241 20.40562 1.69604 6.43690 -0.006013 -0.013724 -0.010858 18.15814 1.69604 2.85725 0.006013 -0.013724 0.010858 8.30445 6.31716 2.89916 0.006013 0.013724 0.010858 10.55193 6.31716 6.47881 -0.006013 0.013724 -0.010858 3.65274 2.02380 3.14288 -0.002066 -0.009687 -0.001484 15.20365 2.02380 6.23509 0.002066 -0.009687 0.001484 25.05734 5.98940 6.19319 0.002066 0.009687 0.001484 13.50643 5.98940 3.10097 -0.002066 0.009687 -0.001484 22.46584 3.21256 2.59607 0.011881 -0.004549 0.016178 16.09792 3.21256 6.69809 -0.011881 -0.004549 -0.016178 6.24423 4.80064 6.74000 -0.011881 0.004549 -0.016178 12.61216 4.80064 2.63798 0.011881 0.004549 0.016178 13.26732 0.00000 7.47333 0.003126 0.000000 0.021748 5.58906 0.00000 1.90465 -0.003126 0.000000 -0.021748 12.31932 0.00000 8.77973 -0.022185 0.000000 0.017742 6.53706 0.00000 0.59825 0.022185 0.000000 -0.017742 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2937404589 eV energy without entropy= -689.2937404589 energy(sigma->0) = -689.29374046 d Force = 0.1965757E-02[ 0.126E-02, 0.267E-02] d Energy = 0.1964483E-02 0.127E-05 d Force =-0.5325208E+01[-0.533E+01,-0.532E+01] d Ewald =-0.7767709E+01 0.244E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1049518E-02 (-0.8007601E+00) number of electron 560.0000027 magnetization augmentation part 35.1486662 magnetization free energy = -0.676707093659E+03 energy without entropy= -0.676707093659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1313464E-01 (-0.1801488E-01) number of electron 560.0000027 magnetization augmentation part 35.1220924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9506 0.9506 free energy = -0.676720228303E+03 energy without entropy= -0.676720228303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1137949E-02 (-0.3737727E-03) number of electron 560.0000027 magnetization augmentation part 35.1178069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4047 1.0665 1.7430 free energy = -0.676719090354E+03 energy without entropy= -0.676719090354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2995789E-03 (-0.2388612E-03) number of electron 560.0000027 magnetization augmentation part 35.1216583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 2.1014 0.9658 0.9658 free energy = -0.676718790775E+03 energy without entropy= -0.676718790775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.9972442E-05 (-0.3723909E-04) number of electron 560.0000027 magnetization augmentation part 35.1225340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3388 2.3030 1.1071 1.1071 0.8383 free energy = -0.676718800747E+03 energy without entropy= -0.676718800747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3757617E-05 (-0.9505763E-05) number of electron 560.0000027 magnetization augmentation part 35.1225340 magnetization free energy = -0.676718796990E+03 energy without entropy= -0.676718796990E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3835 2 -35.3835 3 -34.8735 4 -34.8735 5 -34.8151 6 -34.8151 7 -34.8151 8 -34.8151 9 -39.0216 10 -38.8122 11 -38.9107 12 -38.9107 13 -38.8711 14 -38.8711 15 -38.8711 16 -38.8711 17 -95.1130 18 -95.1130 19 -95.1130 20 -95.1130 21 -94.6265 22 -94.6265 23 -94.6265 24 -94.6265 25 -93.8046 26 -93.8046 27 -93.4647 28 -93.4647 29 -93.1389 30 -93.1389 31 -93.1389 32 -93.1389 33 -74.2260 34 -74.2260 35 -74.2260 36 -74.2260 37 -74.6684 38 -74.6684 39 -74.6684 40 -74.6684 41 -74.5434 42 -74.5434 43 -74.5434 44 -74.5434 45 -74.8314 46 -74.8314 47 -74.8314 48 -74.8314 49 -74.2805 50 -74.2805 51 -74.2805 52 -74.2805 53 -74.3204 54 -74.3204 55 -74.3204 56 -74.3204 57 -74.6831 58 -74.6831 59 -74.6831 60 -74.6831 61 -73.9621 62 -73.9621 63 -73.9621 64 -73.9621 65 -74.9806 66 -74.9806 67 -74.8118 68 -74.8118 69 -75.0686 70 -75.0686 71 -75.0686 72 -75.0686 73 -74.6775 74 -74.6775 75 -74.6775 76 -74.6775 77 -75.1604 78 -75.1604 79 -75.1604 80 -75.1604 81 -74.9386 82 -74.9386 83 -74.9386 84 -74.9386 85 -75.0444 86 -75.0444 87 -38.4982 88 -38.4982 89 -38.9346 90 -38.9346 91 -37.9718 92 -37.9718 93 -38.8594 94 -38.8594 95 -38.1644 96 -38.1643 97 -38.1644 98 -38.1643 99 -38.6035 100 -38.6035 101 -38.6035 102 -38.6035 103 -38.0168 104 -38.0168 105 -38.0168 106 -38.0168 107 -38.3397 108 -38.3398 109 -38.3397 110 -38.3398 111 -38.7365 112 -38.7365 113 -38.7365 114 -38.7365 115 -38.7165 116 -38.7164 117 -38.7165 118 -38.7164 119 -38.4497 120 -38.4497 121 -38.4497 122 -38.4497 123 -38.1660 124 -38.1660 125 -38.1660 126 -38.1660 127 -38.4957 128 -38.4957 129 -38.7233 130 -38.7233 E-fermi : -0.0659 XC(G=0): -8.6375 alpha+bet : -7.8816 Fermi energy: -0.0658773468 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1055 2.00000 2 -28.1055 2.00000 3 -27.6197 2.00000 4 -27.6195 2.00000 5 -27.5548 2.00000 6 -27.5547 2.00000 7 -27.5481 2.00000 8 -27.5480 2.00000 9 -23.5702 2.00000 10 -23.5601 2.00000 11 -23.4964 2.00000 12 -23.4927 2.00000 13 -23.0617 2.00000 14 -23.0562 2.00000 15 -23.0052 2.00000 16 -23.0004 2.00000 17 -19.9639 2.00000 18 -19.9456 2.00000 19 -19.8647 2.00000 20 -19.8510 2.00000 21 -19.8007 2.00000 22 -19.7970 2.00000 23 -19.7950 2.00000 24 -19.7713 2.00000 25 -19.6775 2.00000 26 -19.6754 2.00000 27 -19.6535 2.00000 28 -19.6357 2.00000 29 -19.6256 2.00000 30 -19.6197 2.00000 31 -19.5895 2.00000 32 -19.5860 2.00000 33 -19.5629 2.00000 34 -19.5566 2.00000 35 -19.5435 2.00000 36 -19.5114 2.00000 37 -19.3751 2.00000 38 -19.3513 2.00000 39 -19.3417 2.00000 40 -19.3156 2.00000 41 -19.3088 2.00000 42 -19.3019 2.00000 43 -19.2419 2.00000 44 -19.2360 2.00000 45 -19.2310 2.00000 46 -19.2259 2.00000 47 -19.2057 2.00000 48 -19.1946 2.00000 49 -19.1571 2.00000 50 -19.1478 2.00000 51 -18.9380 2.00000 52 -18.8889 2.00000 53 -18.8752 2.00000 54 -18.8432 2.00000 55 -18.8280 2.00000 56 -18.8197 2.00000 57 -18.7899 2.00000 58 -18.7897 2.00000 59 -18.7376 2.00000 60 -18.7322 2.00000 61 -18.6883 2.00000 62 -18.6806 2.00000 63 -13.4810 2.00000 64 -13.4797 2.00000 65 -13.0700 2.00000 66 -13.0683 2.00000 67 -12.9115 2.00000 68 -12.9085 2.00000 69 -12.7706 2.00000 70 -12.7680 2.00000 71 -11.6242 2.00000 72 -11.6239 2.00000 73 -11.6065 2.00000 74 -11.6042 2.00000 75 -11.5711 2.00000 76 -11.5710 2.00000 77 -11.1759 2.00000 78 -11.1684 2.00000 79 -11.1505 2.00000 80 -11.1440 2.00000 81 -11.1338 2.00000 82 -11.1325 2.00000 83 -11.1249 2.00000 84 -11.1145 2.00000 85 -11.0995 2.00000 86 -11.0969 2.00000 87 -11.0769 2.00000 88 -11.0728 2.00000 89 -11.0501 2.00000 90 -11.0473 2.00000 91 -11.0469 2.00000 92 -11.0456 2.00000 93 -11.0347 2.00000 94 -11.0339 2.00000 95 -9.5936 2.00000 96 -9.4036 2.00000 97 -9.3571 2.00000 98 -9.1796 2.00000 99 -8.9986 2.00000 100 -8.7627 2.00000 101 -8.7549 2.00000 102 -8.6311 2.00000 103 -8.1059 2.00000 104 -8.0248 2.00000 105 -7.7828 2.00000 106 -7.7822 2.00000 107 -7.7530 2.00000 108 -7.7487 2.00000 109 -7.6775 2.00000 110 -7.6643 2.00000 111 -7.5586 2.00000 112 -7.5531 2.00000 113 -7.5326 2.00000 114 -7.4910 2.00000 115 -7.4810 2.00000 116 -7.4553 2.00000 117 -7.4387 2.00000 118 -7.4209 2.00000 119 -7.4014 2.00000 120 -7.2878 2.00000 121 -7.2859 2.00000 122 -7.2495 2.00000 123 -7.1604 2.00000 124 -7.1273 2.00000 125 -7.0583 2.00000 126 -7.0131 2.00000 127 -6.9936 2.00000 128 -6.8424 2.00000 129 -6.8405 2.00000 130 -6.7427 2.00000 131 -6.6896 2.00000 132 -6.6873 2.00000 133 -6.6711 2.00000 134 -6.6217 2.00000 135 -6.5694 2.00000 136 -6.5576 2.00000 137 -6.4276 2.00000 138 -6.3642 2.00000 139 -6.2848 2.00000 140 -6.2621 2.00000 141 -6.2378 2.00000 142 -6.1316 2.00000 143 -6.1166 2.00000 144 -6.1094 2.00000 145 -5.9137 2.00000 146 -5.9036 2.00000 147 -5.7295 2.00000 148 -5.6888 2.00000 149 -5.4360 2.00000 150 -5.3917 2.00000 151 -5.2402 2.00000 152 -5.2142 2.00000 153 -5.0250 2.00000 154 -4.9452 2.00000 155 -4.9348 2.00000 156 -4.7986 2.00000 157 -4.7826 2.00000 158 -4.7534 2.00000 159 -4.6600 2.00000 160 -4.6337 2.00000 161 -4.6045 2.00000 162 -4.5526 2.00000 163 -4.5150 2.00000 164 -4.4963 2.00000 165 -4.3796 2.00000 166 -4.3582 2.00000 167 -4.1855 2.00000 168 -4.1665 2.00000 169 -3.9175 2.00000 170 -3.8159 2.00000 171 -3.8067 2.00000 172 -3.7939 2.00000 173 -3.7026 2.00000 174 -3.6749 2.00000 175 -3.6201 2.00000 176 -3.5749 2.00000 177 -3.5017 2.00000 178 -3.4658 2.00000 179 -3.4614 2.00000 180 -3.3989 2.00000 181 -3.3353 2.00000 182 -3.2862 2.00000 183 -3.2679 2.00000 184 -3.2529 2.00000 185 -3.2383 2.00000 186 -3.2269 2.00000 187 -3.1873 2.00000 188 -3.1728 2.00000 189 -3.1142 2.00000 190 -3.1074 2.00000 191 -3.1071 2.00000 192 -3.0287 2.00000 193 -2.9671 2.00000 194 -2.9668 2.00000 195 -2.8970 2.00000 196 -2.8634 2.00000 197 -2.8432 2.00000 198 -2.8290 2.00000 199 -2.7915 2.00000 200 -2.7518 2.00000 201 -2.7494 2.00000 202 -2.7286 2.00000 203 -2.5605 2.00000 204 -2.5197 2.00000 205 -2.5170 2.00000 206 -2.4904 2.00000 207 -2.4843 2.00000 208 -2.4808 2.00000 209 -2.3874 2.00000 210 -2.3541 2.00000 211 -2.3374 2.00000 212 -2.3240 2.00000 213 -2.2885 2.00000 214 -2.2764 2.00000 215 -2.2534 2.00000 216 -2.2246 2.00000 217 -2.1634 2.00000 218 -2.1326 2.00000 219 -2.0196 2.00000 220 -1.9782 2.00000 221 -1.9467 2.00000 222 -1.9371 2.00000 223 -1.8522 2.00000 224 -1.8242 2.00000 225 -1.8031 2.00000 226 -1.7963 2.00000 227 -1.7631 2.00000 228 -1.6882 2.00000 229 -1.6441 2.00000 230 -1.6433 2.00000 231 -1.5993 2.00000 232 -1.5782 2.00000 233 -1.5549 2.00000 234 -1.5498 2.00000 235 -1.4380 2.00000 236 -1.4184 2.00000 237 -1.3950 2.00000 238 -1.3594 2.00000 239 -1.3482 2.00000 240 -1.3424 2.00000 241 -1.3001 2.00000 242 -1.2995 2.00000 243 -1.2987 2.00000 244 -1.2816 2.00000 245 -1.2516 2.00000 246 -1.2275 2.00000 247 -1.1976 2.00000 248 -1.1973 2.00000 249 -1.1577 2.00000 250 -1.1451 2.00000 251 -1.1081 2.00000 252 -1.0722 2.00000 253 -1.0678 2.00000 254 -1.0486 2.00000 255 -1.0422 2.00000 256 -0.9814 2.00000 257 -0.9758 2.00000 258 -0.9461 2.00000 259 -0.9171 2.00000 260 -0.9157 2.00000 261 -0.9013 2.00000 262 -0.8982 2.00000 263 -0.8842 2.00000 264 -0.8658 2.00000 265 -0.8586 2.00000 266 -0.8488 2.00000 267 -0.7903 2.00000 268 -0.7515 2.00000 269 -0.7117 2.00000 270 -0.6774 2.00000 271 -0.6608 2.00000 272 -0.6429 2.00000 273 -0.6310 2.00000 274 -0.6288 2.00000 275 -0.5755 2.00000 276 -0.5563 2.00000 277 -0.4913 2.00000 278 -0.4846 2.00000 279 -0.3780 2.00000 280 -0.3461 2.00000 281 4.6389 0.00000 282 5.7611 0.00000 283 5.9261 0.00000 284 6.3634 0.00000 285 6.3699 0.00000 286 6.5347 0.00000 287 6.5411 0.00000 288 6.6606 0.00000 289 6.8293 0.00000 290 6.8713 0.00000 291 7.1077 0.00000 292 7.1276 0.00000 293 7.1681 0.00000 294 7.2142 0.00000 295 7.2724 0.00000 296 7.3305 0.00000 297 7.3342 0.00000 298 7.3693 0.00000 299 7.6590 0.00000 300 7.6893 0.00000 301 7.7185 0.00000 302 7.7209 0.00000 303 7.7246 0.00000 304 7.7672 0.00000 305 7.7680 0.00000 306 7.8434 0.00000 307 7.8773 0.00000 308 7.8939 0.00000 309 7.8961 0.00000 310 7.9342 0.00000 311 7.9554 0.00000 312 7.9666 0.00000 313 7.9924 0.00000 314 8.0221 0.00000 315 8.0917 0.00000 316 8.1048 0.00000 317 8.1083 0.00000 318 8.1699 0.00000 319 8.1754 0.00000 320 8.1871 0.00000 321 8.2374 0.00000 322 8.2685 0.00000 323 8.3044 0.00000 324 8.3941 0.00000 325 8.4123 0.00000 326 8.4232 0.00000 327 8.4253 0.00000 328 8.4313 0.00000 329 8.5312 0.00000 330 8.5348 0.00000 331 8.6243 0.00000 332 8.6335 0.00000 333 8.6414 0.00000 334 8.6811 0.00000 335 8.7168 0.00000 336 8.7588 0.00000 337 8.8078 0.00000 338 8.8337 0.00000 339 8.8916 0.00000 340 8.9112 0.00000 341 8.9150 0.00000 342 8.9431 0.00000 343 8.9825 0.00000 344 9.0116 0.00000 345 9.0322 0.00000 346 9.0940 0.00000 347 9.1248 0.00000 348 9.1296 0.00000 349 9.1647 0.00000 350 9.1963 0.00000 351 9.1996 0.00000 352 9.2469 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1055 2.00000 2 -28.1055 2.00000 3 -27.6196 2.00000 4 -27.6196 2.00000 5 -27.5547 2.00000 6 -27.5547 2.00000 7 -27.5480 2.00000 8 -27.5480 2.00000 9 -23.5694 2.00000 10 -23.5609 2.00000 11 -23.4972 2.00000 12 -23.4919 2.00000 13 -23.0622 2.00000 14 -23.0557 2.00000 15 -23.0045 2.00000 16 -23.0010 2.00000 17 -19.9601 2.00000 18 -19.9500 2.00000 19 -19.8629 2.00000 20 -19.8497 2.00000 21 -19.8033 2.00000 22 -19.7972 2.00000 23 -19.7938 2.00000 24 -19.7734 2.00000 25 -19.6762 2.00000 26 -19.6752 2.00000 27 -19.6525 2.00000 28 -19.6323 2.00000 29 -19.6302 2.00000 30 -19.6168 2.00000 31 -19.5942 2.00000 32 -19.5894 2.00000 33 -19.5590 2.00000 34 -19.5559 2.00000 35 -19.5445 2.00000 36 -19.5104 2.00000 37 -19.3735 2.00000 38 -19.3540 2.00000 39 -19.3412 2.00000 40 -19.3109 2.00000 41 -19.3079 2.00000 42 -19.3062 2.00000 43 -19.2390 2.00000 44 -19.2390 2.00000 45 -19.2333 2.00000 46 -19.2276 2.00000 47 -19.1984 2.00000 48 -19.1975 2.00000 49 -19.1539 2.00000 50 -19.1515 2.00000 51 -18.9381 2.00000 52 -18.8892 2.00000 53 -18.8752 2.00000 54 -18.8436 2.00000 55 -18.8279 2.00000 56 -18.8192 2.00000 57 -18.7899 2.00000 58 -18.7894 2.00000 59 -18.7376 2.00000 60 -18.7323 2.00000 61 -18.6887 2.00000 62 -18.6803 2.00000 63 -13.4805 2.00000 64 -13.4801 2.00000 65 -13.0702 2.00000 66 -13.0679 2.00000 67 -12.9103 2.00000 68 -12.9098 2.00000 69 -12.7694 2.00000 70 -12.7689 2.00000 71 -11.6244 2.00000 72 -11.6239 2.00000 73 -11.6058 2.00000 74 -11.6049 2.00000 75 -11.5711 2.00000 76 -11.5710 2.00000 77 -11.1728 2.00000 78 -11.1726 2.00000 79 -11.1483 2.00000 80 -11.1480 2.00000 81 -11.1307 2.00000 82 -11.1300 2.00000 83 -11.1226 2.00000 84 -11.1214 2.00000 85 -11.0973 2.00000 86 -11.0972 2.00000 87 -11.0749 2.00000 88 -11.0749 2.00000 89 -11.0494 2.00000 90 -11.0490 2.00000 91 -11.0463 2.00000 92 -11.0461 2.00000 93 -11.0342 2.00000 94 -11.0342 2.00000 95 -9.5873 2.00000 96 -9.4140 2.00000 97 -9.3521 2.00000 98 -9.1934 2.00000 99 -8.9606 2.00000 100 -8.8039 2.00000 101 -8.7469 2.00000 102 -8.6251 2.00000 103 -8.0789 2.00000 104 -8.0544 2.00000 105 -7.7951 2.00000 106 -7.7811 2.00000 107 -7.7470 2.00000 108 -7.7221 2.00000 109 -7.6907 2.00000 110 -7.6289 2.00000 111 -7.6107 2.00000 112 -7.5531 2.00000 113 -7.5215 2.00000 114 -7.5188 2.00000 115 -7.4863 2.00000 116 -7.4264 2.00000 117 -7.4145 2.00000 118 -7.4136 2.00000 119 -7.3839 2.00000 120 -7.3378 2.00000 121 -7.2721 2.00000 122 -7.2165 2.00000 123 -7.1770 2.00000 124 -7.1450 2.00000 125 -7.0435 2.00000 126 -7.0145 2.00000 127 -6.9763 2.00000 128 -6.9687 2.00000 129 -6.7858 2.00000 130 -6.7369 2.00000 131 -6.6800 2.00000 132 -6.6743 2.00000 133 -6.6571 2.00000 134 -6.6102 2.00000 135 -6.5674 2.00000 136 -6.5546 2.00000 137 -6.4496 2.00000 138 -6.3598 2.00000 139 -6.2919 2.00000 140 -6.2523 2.00000 141 -6.2489 2.00000 142 -6.1351 2.00000 143 -6.1125 2.00000 144 -6.1101 2.00000 145 -5.9222 2.00000 146 -5.8956 2.00000 147 -5.7209 2.00000 148 -5.6959 2.00000 149 -5.4208 2.00000 150 -5.4010 2.00000 151 -5.2650 2.00000 152 -5.2123 2.00000 153 -5.0028 2.00000 154 -4.9824 2.00000 155 -4.8573 2.00000 156 -4.8167 2.00000 157 -4.7475 2.00000 158 -4.7237 2.00000 159 -4.7082 2.00000 160 -4.6564 2.00000 161 -4.6281 2.00000 162 -4.5499 2.00000 163 -4.4962 2.00000 164 -4.4942 2.00000 165 -4.3866 2.00000 166 -4.3741 2.00000 167 -4.1937 2.00000 168 -4.1615 2.00000 169 -3.9314 2.00000 170 -3.8251 2.00000 171 -3.7969 2.00000 172 -3.7788 2.00000 173 -3.6956 2.00000 174 -3.6836 2.00000 175 -3.6240 2.00000 176 -3.5972 2.00000 177 -3.4823 2.00000 178 -3.4815 2.00000 179 -3.4613 2.00000 180 -3.4149 2.00000 181 -3.3324 2.00000 182 -3.2869 2.00000 183 -3.2571 2.00000 184 -3.2495 2.00000 185 -3.2064 2.00000 186 -3.2021 2.00000 187 -3.1796 2.00000 188 -3.1580 2.00000 189 -3.1577 2.00000 190 -3.1145 2.00000 191 -3.0857 2.00000 192 -3.0269 2.00000 193 -2.9809 2.00000 194 -2.9579 2.00000 195 -2.9411 2.00000 196 -2.8704 2.00000 197 -2.8516 2.00000 198 -2.7998 2.00000 199 -2.7618 2.00000 200 -2.7606 2.00000 201 -2.7579 2.00000 202 -2.7119 2.00000 203 -2.5340 2.00000 204 -2.5214 2.00000 205 -2.5134 2.00000 206 -2.5053 2.00000 207 -2.4880 2.00000 208 -2.4877 2.00000 209 -2.3981 2.00000 210 -2.3552 2.00000 211 -2.3290 2.00000 212 -2.3250 2.00000 213 -2.2829 2.00000 214 -2.2700 2.00000 215 -2.2561 2.00000 216 -2.2312 2.00000 217 -2.1559 2.00000 218 -2.1395 2.00000 219 -2.0078 2.00000 220 -1.9908 2.00000 221 -1.9778 2.00000 222 -1.9498 2.00000 223 -1.8405 2.00000 224 -1.8217 2.00000 225 -1.8030 2.00000 226 -1.7753 2.00000 227 -1.7548 2.00000 228 -1.7014 2.00000 229 -1.6514 2.00000 230 -1.6482 2.00000 231 -1.5863 2.00000 232 -1.5774 2.00000 233 -1.5664 2.00000 234 -1.5156 2.00000 235 -1.4693 2.00000 236 -1.4005 2.00000 237 -1.3906 2.00000 238 -1.3796 2.00000 239 -1.3447 2.00000 240 -1.3276 2.00000 241 -1.3179 2.00000 242 -1.3075 2.00000 243 -1.2912 2.00000 244 -1.2602 2.00000 245 -1.2527 2.00000 246 -1.2488 2.00000 247 -1.1884 2.00000 248 -1.1805 2.00000 249 -1.1741 2.00000 250 -1.1274 2.00000 251 -1.0964 2.00000 252 -1.0896 2.00000 253 -1.0829 2.00000 254 -1.0619 2.00000 255 -1.0427 2.00000 256 -0.9796 2.00000 257 -0.9639 2.00000 258 -0.9458 2.00000 259 -0.9449 2.00000 260 -0.9201 2.00000 261 -0.9171 2.00000 262 -0.8920 2.00000 263 -0.8756 2.00000 264 -0.8733 2.00000 265 -0.8236 2.00000 266 -0.8191 2.00000 267 -0.8004 2.00000 268 -0.7431 2.00000 269 -0.7027 2.00000 270 -0.6789 2.00000 271 -0.6678 2.00000 272 -0.6571 2.00000 273 -0.6382 2.00000 274 -0.6289 2.00000 275 -0.5740 2.00000 276 -0.5657 2.00000 277 -0.5338 2.00000 278 -0.4157 2.00000 279 -0.3895 2.00000 280 -0.3674 2.00000 281 5.0159 0.00000 282 5.1242 0.00000 283 6.0862 0.00000 284 6.1262 0.00000 285 6.4767 0.00000 286 6.5317 0.00000 287 6.5456 0.00000 288 6.7420 0.00000 289 6.9260 0.00000 290 7.0733 0.00000 291 7.0878 0.00000 292 7.1091 0.00000 293 7.2315 0.00000 294 7.2426 0.00000 295 7.2980 0.00000 296 7.3720 0.00000 297 7.3918 0.00000 298 7.5309 0.00000 299 7.5344 0.00000 300 7.5534 0.00000 301 7.6181 0.00000 302 7.6802 0.00000 303 7.7262 0.00000 304 7.7349 0.00000 305 7.7872 0.00000 306 7.7945 0.00000 307 7.8464 0.00000 308 7.8762 0.00000 309 7.8941 0.00000 310 7.9135 0.00000 311 7.9533 0.00000 312 7.9562 0.00000 313 8.0200 0.00000 314 8.0290 0.00000 315 8.0573 0.00000 316 8.0724 0.00000 317 8.1400 0.00000 318 8.1883 0.00000 319 8.2014 0.00000 320 8.2380 0.00000 321 8.2518 0.00000 322 8.2651 0.00000 323 8.3325 0.00000 324 8.3434 0.00000 325 8.3722 0.00000 326 8.3997 0.00000 327 8.4071 0.00000 328 8.4308 0.00000 329 8.4948 0.00000 330 8.5271 0.00000 331 8.5651 0.00000 332 8.5722 0.00000 333 8.6517 0.00000 334 8.7246 0.00000 335 8.7323 0.00000 336 8.8165 0.00000 337 8.8197 0.00000 338 8.8306 0.00000 339 8.8604 0.00000 340 8.9205 0.00000 341 8.9464 0.00000 342 8.9514 0.00000 343 8.9706 0.00000 344 8.9904 0.00000 345 9.0292 0.00000 346 9.0530 0.00000 347 9.1379 0.00000 348 9.1501 0.00000 349 9.1811 0.00000 350 9.2118 0.00000 351 9.2287 0.00000 352 9.2405 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1055 2.00000 2 -28.1055 2.00000 3 -27.6197 2.00000 4 -27.6195 2.00000 5 -27.5548 2.00000 6 -27.5547 2.00000 7 -27.5481 2.00000 8 -27.5480 2.00000 9 -23.5687 2.00000 10 -23.5616 2.00000 11 -23.4980 2.00000 12 -23.4911 2.00000 13 -23.0628 2.00000 14 -23.0551 2.00000 15 -23.0040 2.00000 16 -23.0017 2.00000 17 -19.9652 2.00000 18 -19.9439 2.00000 19 -19.8626 2.00000 20 -19.8500 2.00000 21 -19.8036 2.00000 22 -19.7955 2.00000 23 -19.7923 2.00000 24 -19.7779 2.00000 25 -19.6795 2.00000 26 -19.6709 2.00000 27 -19.6528 2.00000 28 -19.6318 2.00000 29 -19.6306 2.00000 30 -19.6214 2.00000 31 -19.5931 2.00000 32 -19.5898 2.00000 33 -19.5557 2.00000 34 -19.5555 2.00000 35 -19.5475 2.00000 36 -19.5091 2.00000 37 -19.3693 2.00000 38 -19.3565 2.00000 39 -19.3422 2.00000 40 -19.3141 2.00000 41 -19.3078 2.00000 42 -19.3029 2.00000 43 -19.2387 2.00000 44 -19.2383 2.00000 45 -19.2373 2.00000 46 -19.2274 2.00000 47 -19.2019 2.00000 48 -19.1905 2.00000 49 -19.1559 2.00000 50 -19.1514 2.00000 51 -18.9378 2.00000 52 -18.8897 2.00000 53 -18.8751 2.00000 54 -18.8444 2.00000 55 -18.8275 2.00000 56 -18.8189 2.00000 57 -18.7903 2.00000 58 -18.7889 2.00000 59 -18.7377 2.00000 60 -18.7323 2.00000 61 -18.6892 2.00000 62 -18.6800 2.00000 63 -13.4813 2.00000 64 -13.4794 2.00000 65 -13.0705 2.00000 66 -13.0676 2.00000 67 -12.9110 2.00000 68 -12.9090 2.00000 69 -12.7709 2.00000 70 -12.7673 2.00000 71 -11.6250 2.00000 72 -11.6237 2.00000 73 -11.6056 2.00000 74 -11.6051 2.00000 75 -11.5712 2.00000 76 -11.5709 2.00000 77 -11.1756 2.00000 78 -11.1687 2.00000 79 -11.1508 2.00000 80 -11.1434 2.00000 81 -11.1348 2.00000 82 -11.1318 2.00000 83 -11.1244 2.00000 84 -11.1158 2.00000 85 -11.1004 2.00000 86 -11.0965 2.00000 87 -11.0770 2.00000 88 -11.0726 2.00000 89 -11.0507 2.00000 90 -11.0479 2.00000 91 -11.0467 2.00000 92 -11.0450 2.00000 93 -11.0347 2.00000 94 -11.0340 2.00000 95 -9.5882 2.00000 96 -9.4050 2.00000 97 -9.3546 2.00000 98 -9.1878 2.00000 99 -8.9686 2.00000 100 -8.7989 2.00000 101 -8.7971 2.00000 102 -8.5772 2.00000 103 -8.0958 2.00000 104 -8.0211 2.00000 105 -7.8107 2.00000 106 -7.8064 2.00000 107 -7.7316 2.00000 108 -7.7110 2.00000 109 -7.6993 2.00000 110 -7.6648 2.00000 111 -7.6050 2.00000 112 -7.5189 2.00000 113 -7.5128 2.00000 114 -7.4968 2.00000 115 -7.4644 2.00000 116 -7.4641 2.00000 117 -7.4360 2.00000 118 -7.3945 2.00000 119 -7.3711 2.00000 120 -7.3508 2.00000 121 -7.2709 2.00000 122 -7.2355 2.00000 123 -7.1982 2.00000 124 -7.1422 2.00000 125 -7.0577 2.00000 126 -7.0059 2.00000 127 -6.9489 2.00000 128 -6.9195 2.00000 129 -6.8658 2.00000 130 -6.7463 2.00000 131 -6.6741 2.00000 132 -6.6660 2.00000 133 -6.6516 2.00000 134 -6.5878 2.00000 135 -6.5762 2.00000 136 -6.5457 2.00000 137 -6.4294 2.00000 138 -6.3899 2.00000 139 -6.2887 2.00000 140 -6.2526 2.00000 141 -6.2447 2.00000 142 -6.1328 2.00000 143 -6.1221 2.00000 144 -6.1032 2.00000 145 -5.9327 2.00000 146 -5.8867 2.00000 147 -5.7120 2.00000 148 -5.7006 2.00000 149 -5.4533 2.00000 150 -5.3565 2.00000 151 -5.2872 2.00000 152 -5.2108 2.00000 153 -5.0316 2.00000 154 -4.9532 2.00000 155 -4.8656 2.00000 156 -4.7861 2.00000 157 -4.7202 2.00000 158 -4.7074 2.00000 159 -4.6944 2.00000 160 -4.6871 2.00000 161 -4.6519 2.00000 162 -4.5720 2.00000 163 -4.5449 2.00000 164 -4.4320 2.00000 165 -4.3954 2.00000 166 -4.3833 2.00000 167 -4.1976 2.00000 168 -4.1574 2.00000 169 -3.9478 2.00000 170 -3.8053 2.00000 171 -3.7934 2.00000 172 -3.7873 2.00000 173 -3.7156 2.00000 174 -3.6874 2.00000 175 -3.6043 2.00000 176 -3.5749 2.00000 177 -3.4975 2.00000 178 -3.4848 2.00000 179 -3.4430 2.00000 180 -3.4225 2.00000 181 -3.3378 2.00000 182 -3.3014 2.00000 183 -3.2543 2.00000 184 -3.2518 2.00000 185 -3.2179 2.00000 186 -3.1911 2.00000 187 -3.1899 2.00000 188 -3.1665 2.00000 189 -3.1204 2.00000 190 -3.1140 2.00000 191 -3.0751 2.00000 192 -3.0743 2.00000 193 -2.9844 2.00000 194 -2.9466 2.00000 195 -2.8978 2.00000 196 -2.8624 2.00000 197 -2.8300 2.00000 198 -2.7962 2.00000 199 -2.7901 2.00000 200 -2.7879 2.00000 201 -2.7316 2.00000 202 -2.7110 2.00000 203 -2.5604 2.00000 204 -2.5266 2.00000 205 -2.5095 2.00000 206 -2.4967 2.00000 207 -2.4901 2.00000 208 -2.4611 2.00000 209 -2.4076 2.00000 210 -2.3600 2.00000 211 -2.3554 2.00000 212 -2.2905 2.00000 213 -2.2718 2.00000 214 -2.2665 2.00000 215 -2.2602 2.00000 216 -2.2420 2.00000 217 -2.1549 2.00000 218 -2.1495 2.00000 219 -2.0230 2.00000 220 -1.9874 2.00000 221 -1.9403 2.00000 222 -1.9157 2.00000 223 -1.8569 2.00000 224 -1.8443 2.00000 225 -1.8357 2.00000 226 -1.7949 2.00000 227 -1.7483 2.00000 228 -1.7001 2.00000 229 -1.6531 2.00000 230 -1.6294 2.00000 231 -1.5879 2.00000 232 -1.5816 2.00000 233 -1.5722 2.00000 234 -1.5029 2.00000 235 -1.4469 2.00000 236 -1.4402 2.00000 237 -1.3801 2.00000 238 -1.3798 2.00000 239 -1.3395 2.00000 240 -1.3312 2.00000 241 -1.3272 2.00000 242 -1.3194 2.00000 243 -1.3165 2.00000 244 -1.2607 2.00000 245 -1.2563 2.00000 246 -1.2265 2.00000 247 -1.2175 2.00000 248 -1.1647 2.00000 249 -1.1550 2.00000 250 -1.1317 2.00000 251 -1.1085 2.00000 252 -1.0637 2.00000 253 -1.0598 2.00000 254 -1.0500 2.00000 255 -1.0185 2.00000 256 -0.9872 2.00000 257 -0.9861 2.00000 258 -0.9659 2.00000 259 -0.9558 2.00000 260 -0.9400 2.00000 261 -0.9078 2.00000 262 -0.8787 2.00000 263 -0.8744 2.00000 264 -0.8706 2.00000 265 -0.8301 2.00000 266 -0.8073 2.00000 267 -0.7918 2.00000 268 -0.7446 2.00000 269 -0.7009 2.00000 270 -0.6960 2.00000 271 -0.6714 2.00000 272 -0.6450 2.00000 273 -0.6445 2.00000 274 -0.6245 2.00000 275 -0.5798 2.00000 276 -0.5621 2.00000 277 -0.5262 2.00000 278 -0.4562 2.00000 279 -0.3845 2.00000 280 -0.3402 2.00000 281 5.2214 0.00000 282 5.3476 0.00000 283 5.3762 0.00000 284 6.0035 0.00000 285 6.4698 0.00000 286 6.6128 0.00000 287 6.8065 0.00000 288 6.8291 0.00000 289 6.9949 0.00000 290 7.0987 0.00000 291 7.1110 0.00000 292 7.1509 0.00000 293 7.1603 0.00000 294 7.3381 0.00000 295 7.3472 0.00000 296 7.3584 0.00000 297 7.3905 0.00000 298 7.4493 0.00000 299 7.5654 0.00000 300 7.5753 0.00000 301 7.5792 0.00000 302 7.6791 0.00000 303 7.7088 0.00000 304 7.7116 0.00000 305 7.7712 0.00000 306 7.8025 0.00000 307 7.8243 0.00000 308 7.8326 0.00000 309 7.8776 0.00000 310 7.8964 0.00000 311 7.9287 0.00000 312 7.9737 0.00000 313 8.0116 0.00000 314 8.0181 0.00000 315 8.0943 0.00000 316 8.1015 0.00000 317 8.1620 0.00000 318 8.1761 0.00000 319 8.1943 0.00000 320 8.2007 0.00000 321 8.2271 0.00000 322 8.2433 0.00000 323 8.3626 0.00000 324 8.3928 0.00000 325 8.3949 0.00000 326 8.4256 0.00000 327 8.4565 0.00000 328 8.4743 0.00000 329 8.4858 0.00000 330 8.5288 0.00000 331 8.5812 0.00000 332 8.6263 0.00000 333 8.6732 0.00000 334 8.7294 0.00000 335 8.7589 0.00000 336 8.7595 0.00000 337 8.7828 0.00000 338 8.7946 0.00000 339 8.8147 0.00000 340 8.8378 0.00000 341 8.8404 0.00000 342 8.9027 0.00000 343 8.9338 0.00000 344 8.9880 0.00000 345 9.0238 0.00000 346 9.0293 0.00000 347 9.0458 0.00000 348 9.0821 0.00000 349 9.1289 0.00000 350 9.1993 0.00000 351 9.2751 0.00000 352 9.2911 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1055 2.00000 2 -28.1055 2.00000 3 -27.6197 2.00000 4 -27.6195 2.00000 5 -27.5548 2.00000 6 -27.5547 2.00000 7 -27.5481 2.00000 8 -27.5480 2.00000 9 -23.5699 2.00000 10 -23.5599 2.00000 11 -23.4963 2.00000 12 -23.4926 2.00000 13 -23.0618 2.00000 14 -23.0564 2.00000 15 -23.0052 2.00000 16 -23.0005 2.00000 17 -19.9685 2.00000 18 -19.9503 2.00000 19 -19.8614 2.00000 20 -19.8536 2.00000 21 -19.7999 2.00000 22 -19.7990 2.00000 23 -19.7952 2.00000 24 -19.7603 2.00000 25 -19.6792 2.00000 26 -19.6751 2.00000 27 -19.6424 2.00000 28 -19.6313 2.00000 29 -19.6310 2.00000 30 -19.6246 2.00000 31 -19.5918 2.00000 32 -19.5873 2.00000 33 -19.5669 2.00000 34 -19.5546 2.00000 35 -19.5498 2.00000 36 -19.4997 2.00000 37 -19.3730 2.00000 38 -19.3498 2.00000 39 -19.3417 2.00000 40 -19.3148 2.00000 41 -19.3070 2.00000 42 -19.3033 2.00000 43 -19.2419 2.00000 44 -19.2357 2.00000 45 -19.2285 2.00000 46 -19.2196 2.00000 47 -19.1997 2.00000 48 -19.1955 2.00000 49 -19.1665 2.00000 50 -19.1538 2.00000 51 -18.9381 2.00000 52 -18.8898 2.00000 53 -18.8762 2.00000 54 -18.8455 2.00000 55 -18.8289 2.00000 56 -18.8198 2.00000 57 -18.7918 2.00000 58 -18.7903 2.00000 59 -18.7371 2.00000 60 -18.7316 2.00000 61 -18.6881 2.00000 62 -18.6802 2.00000 63 -13.4849 2.00000 64 -13.4846 2.00000 65 -13.0623 2.00000 66 -13.0595 2.00000 67 -12.9127 2.00000 68 -12.9094 2.00000 69 -12.7711 2.00000 70 -12.7667 2.00000 71 -11.6250 2.00000 72 -11.6246 2.00000 73 -11.6065 2.00000 74 -11.6048 2.00000 75 -11.5725 2.00000 76 -11.5719 2.00000 77 -11.1769 2.00000 78 -11.1694 2.00000 79 -11.1508 2.00000 80 -11.1444 2.00000 81 -11.1338 2.00000 82 -11.1323 2.00000 83 -11.1255 2.00000 84 -11.1157 2.00000 85 -11.0996 2.00000 86 -11.0968 2.00000 87 -11.0770 2.00000 88 -11.0732 2.00000 89 -11.0490 2.00000 90 -11.0483 2.00000 91 -11.0476 2.00000 92 -11.0455 2.00000 93 -11.0350 2.00000 94 -11.0341 2.00000 95 -9.5684 2.00000 96 -9.3692 2.00000 97 -9.3305 2.00000 98 -9.1473 2.00000 99 -9.0212 2.00000 100 -8.8148 2.00000 101 -8.8145 2.00000 102 -8.6658 2.00000 103 -8.0700 2.00000 104 -8.0276 2.00000 105 -7.8194 2.00000 106 -7.7815 2.00000 107 -7.7657 2.00000 108 -7.7388 2.00000 109 -7.6937 2.00000 110 -7.6810 2.00000 111 -7.5670 2.00000 112 -7.5520 2.00000 113 -7.5423 2.00000 114 -7.5092 2.00000 115 -7.4599 2.00000 116 -7.4488 2.00000 117 -7.4419 2.00000 118 -7.3844 2.00000 119 -7.3530 2.00000 120 -7.3094 2.00000 121 -7.3088 2.00000 122 -7.2705 2.00000 123 -7.1392 2.00000 124 -7.1296 2.00000 125 -7.0560 2.00000 126 -6.9645 2.00000 127 -6.9534 2.00000 128 -6.9534 2.00000 129 -6.7704 2.00000 130 -6.7560 2.00000 131 -6.6760 2.00000 132 -6.6646 2.00000 133 -6.6476 2.00000 134 -6.6159 2.00000 135 -6.5952 2.00000 136 -6.5078 2.00000 137 -6.4624 2.00000 138 -6.3428 2.00000 139 -6.2789 2.00000 140 -6.2630 2.00000 141 -6.2516 2.00000 142 -6.1665 2.00000 143 -6.1473 2.00000 144 -6.0881 2.00000 145 -5.9184 2.00000 146 -5.9031 2.00000 147 -5.7354 2.00000 148 -5.6797 2.00000 149 -5.4354 2.00000 150 -5.3696 2.00000 151 -5.2124 2.00000 152 -5.1986 2.00000 153 -5.0529 2.00000 154 -4.9669 2.00000 155 -4.9220 2.00000 156 -4.7893 2.00000 157 -4.7703 2.00000 158 -4.7583 2.00000 159 -4.6703 2.00000 160 -4.6420 2.00000 161 -4.6147 2.00000 162 -4.5884 2.00000 163 -4.5298 2.00000 164 -4.4303 2.00000 165 -4.3586 2.00000 166 -4.3166 2.00000 167 -4.2725 2.00000 168 -4.2401 2.00000 169 -3.9007 2.00000 170 -3.8782 2.00000 171 -3.8203 2.00000 172 -3.7805 2.00000 173 -3.6733 2.00000 174 -3.6629 2.00000 175 -3.6097 2.00000 176 -3.5651 2.00000 177 -3.4241 2.00000 178 -3.3877 2.00000 179 -3.3412 2.00000 180 -3.3384 2.00000 181 -3.2823 2.00000 182 -3.2796 2.00000 183 -3.2669 2.00000 184 -3.2467 2.00000 185 -3.2183 2.00000 186 -3.1926 2.00000 187 -3.1880 2.00000 188 -3.1718 2.00000 189 -3.1645 2.00000 190 -3.1561 2.00000 191 -3.0745 2.00000 192 -3.0664 2.00000 193 -3.0294 2.00000 194 -3.0192 2.00000 195 -2.9054 2.00000 196 -2.8807 2.00000 197 -2.8672 2.00000 198 -2.8567 2.00000 199 -2.8386 2.00000 200 -2.7758 2.00000 201 -2.7378 2.00000 202 -2.6928 2.00000 203 -2.5781 2.00000 204 -2.5776 2.00000 205 -2.5765 2.00000 206 -2.5644 2.00000 207 -2.4957 2.00000 208 -2.4922 2.00000 209 -2.3800 2.00000 210 -2.3596 2.00000 211 -2.3006 2.00000 212 -2.2969 2.00000 213 -2.2784 2.00000 214 -2.2511 2.00000 215 -2.2384 2.00000 216 -2.2287 2.00000 217 -2.1916 2.00000 218 -2.0987 2.00000 219 -2.0030 2.00000 220 -1.9623 2.00000 221 -1.8837 2.00000 222 -1.8827 2.00000 223 -1.8333 2.00000 224 -1.8233 2.00000 225 -1.8019 2.00000 226 -1.7766 2.00000 227 -1.7642 2.00000 228 -1.7355 2.00000 229 -1.6211 2.00000 230 -1.6123 2.00000 231 -1.5993 2.00000 232 -1.5850 2.00000 233 -1.5616 2.00000 234 -1.5340 2.00000 235 -1.4457 2.00000 236 -1.4338 2.00000 237 -1.4330 2.00000 238 -1.3775 2.00000 239 -1.3613 2.00000 240 -1.3244 2.00000 241 -1.3008 2.00000 242 -1.2967 2.00000 243 -1.2812 2.00000 244 -1.2721 2.00000 245 -1.2640 2.00000 246 -1.2255 2.00000 247 -1.2054 2.00000 248 -1.2036 2.00000 249 -1.1435 2.00000 250 -1.1212 2.00000 251 -1.0802 2.00000 252 -1.0707 2.00000 253 -1.0673 2.00000 254 -1.0642 2.00000 255 -1.0283 2.00000 256 -1.0005 2.00000 257 -0.9883 2.00000 258 -0.9749 2.00000 259 -0.9599 2.00000 260 -0.9548 2.00000 261 -0.9060 2.00000 262 -0.9036 2.00000 263 -0.9030 2.00000 264 -0.9010 2.00000 265 -0.8469 2.00000 266 -0.8396 2.00000 267 -0.7975 2.00000 268 -0.7461 2.00000 269 -0.7406 2.00000 270 -0.6814 2.00000 271 -0.6800 2.00000 272 -0.6472 2.00000 273 -0.6303 2.00000 274 -0.6275 2.00000 275 -0.5776 2.00000 276 -0.5555 2.00000 277 -0.4970 2.00000 278 -0.4787 2.00000 279 -0.3808 2.00000 280 -0.3410 2.00000 281 5.1871 0.00000 282 5.4360 0.00000 283 6.1822 0.00000 284 6.2111 0.00000 285 6.3096 0.00000 286 6.3244 0.00000 287 6.6491 0.00000 288 6.6849 0.00000 289 6.7964 0.00000 290 6.8200 0.00000 291 7.0300 0.00000 292 7.0993 0.00000 293 7.1276 0.00000 294 7.1500 0.00000 295 7.1741 0.00000 296 7.2648 0.00000 297 7.2960 0.00000 298 7.3899 0.00000 299 7.5055 0.00000 300 7.5976 0.00000 301 7.6136 0.00000 302 7.6149 0.00000 303 7.6924 0.00000 304 7.7393 0.00000 305 7.7742 0.00000 306 7.8728 0.00000 307 7.8795 0.00000 308 7.9276 0.00000 309 7.9348 0.00000 310 7.9815 0.00000 311 8.0080 0.00000 312 8.0388 0.00000 313 8.0445 0.00000 314 8.0579 0.00000 315 8.0964 0.00000 316 8.1022 0.00000 317 8.1694 0.00000 318 8.1914 0.00000 319 8.2330 0.00000 320 8.2447 0.00000 321 8.2586 0.00000 322 8.2888 0.00000 323 8.3331 0.00000 324 8.3481 0.00000 325 8.4635 0.00000 326 8.4754 0.00000 327 8.5388 0.00000 328 8.5555 0.00000 329 8.5571 0.00000 330 8.5860 0.00000 331 8.6369 0.00000 332 8.6756 0.00000 333 8.7155 0.00000 334 8.7308 0.00000 335 8.7348 0.00000 336 8.7425 0.00000 337 8.8127 0.00000 338 8.8592 0.00000 339 8.8989 0.00000 340 8.9381 0.00000 341 8.9676 0.00000 342 8.9757 0.00000 343 8.9937 0.00000 344 9.0166 0.00000 345 9.0187 0.00000 346 9.1065 0.00000 347 9.1352 0.00000 348 9.1431 0.00000 349 9.1577 0.00000 350 9.1844 0.00000 351 9.2210 0.00000 352 9.2318 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1055 2.00000 2 -28.1055 2.00000 3 -27.6196 2.00000 4 -27.6196 2.00000 5 -27.5547 2.00000 6 -27.5547 2.00000 7 -27.5481 2.00000 8 -27.5481 2.00000 9 -23.5693 2.00000 10 -23.5607 2.00000 11 -23.4972 2.00000 12 -23.4918 2.00000 13 -23.0624 2.00000 14 -23.0559 2.00000 15 -23.0047 2.00000 16 -23.0011 2.00000 17 -19.9650 2.00000 18 -19.9545 2.00000 19 -19.8600 2.00000 20 -19.8530 2.00000 21 -19.8072 2.00000 22 -19.7997 2.00000 23 -19.7854 2.00000 24 -19.7659 2.00000 25 -19.6773 2.00000 26 -19.6745 2.00000 27 -19.6404 2.00000 28 -19.6321 2.00000 29 -19.6298 2.00000 30 -19.6263 2.00000 31 -19.5995 2.00000 32 -19.5871 2.00000 33 -19.5613 2.00000 34 -19.5544 2.00000 35 -19.5521 2.00000 36 -19.4992 2.00000 37 -19.3705 2.00000 38 -19.3530 2.00000 39 -19.3412 2.00000 40 -19.3101 2.00000 41 -19.3085 2.00000 42 -19.3052 2.00000 43 -19.2387 2.00000 44 -19.2370 2.00000 45 -19.2332 2.00000 46 -19.2224 2.00000 47 -19.1981 2.00000 48 -19.1924 2.00000 49 -19.1630 2.00000 50 -19.1577 2.00000 51 -18.9388 2.00000 52 -18.8895 2.00000 53 -18.8764 2.00000 54 -18.8456 2.00000 55 -18.8290 2.00000 56 -18.8194 2.00000 57 -18.7912 2.00000 58 -18.7907 2.00000 59 -18.7373 2.00000 60 -18.7318 2.00000 61 -18.6884 2.00000 62 -18.6800 2.00000 63 -13.4852 2.00000 64 -13.4843 2.00000 65 -13.0622 2.00000 66 -13.0595 2.00000 67 -12.9113 2.00000 68 -12.9109 2.00000 69 -12.7689 2.00000 70 -12.7687 2.00000 71 -11.6252 2.00000 72 -11.6247 2.00000 73 -11.6061 2.00000 74 -11.6052 2.00000 75 -11.5723 2.00000 76 -11.5721 2.00000 77 -11.1739 2.00000 78 -11.1737 2.00000 79 -11.1483 2.00000 80 -11.1479 2.00000 81 -11.1311 2.00000 82 -11.1304 2.00000 83 -11.1235 2.00000 84 -11.1222 2.00000 85 -11.0974 2.00000 86 -11.0973 2.00000 87 -11.0754 2.00000 88 -11.0752 2.00000 89 -11.0485 2.00000 90 -11.0483 2.00000 91 -11.0472 2.00000 92 -11.0470 2.00000 93 -11.0345 2.00000 94 -11.0343 2.00000 95 -9.5674 2.00000 96 -9.3702 2.00000 97 -9.3312 2.00000 98 -9.1478 2.00000 99 -9.0125 2.00000 100 -8.8267 2.00000 101 -8.8139 2.00000 102 -8.6625 2.00000 103 -8.0520 2.00000 104 -8.0415 2.00000 105 -7.8126 2.00000 106 -7.7897 2.00000 107 -7.7750 2.00000 108 -7.7267 2.00000 109 -7.6869 2.00000 110 -7.6396 2.00000 111 -7.6337 2.00000 112 -7.5692 2.00000 113 -7.5307 2.00000 114 -7.5177 2.00000 115 -7.4741 2.00000 116 -7.4214 2.00000 117 -7.4159 2.00000 118 -7.4006 2.00000 119 -7.3459 2.00000 120 -7.3368 2.00000 121 -7.2885 2.00000 122 -7.2521 2.00000 123 -7.1502 2.00000 124 -7.1291 2.00000 125 -7.0753 2.00000 126 -6.9553 2.00000 127 -6.9360 2.00000 128 -6.9269 2.00000 129 -6.8184 2.00000 130 -6.7593 2.00000 131 -6.7046 2.00000 132 -6.6764 2.00000 133 -6.6382 2.00000 134 -6.5969 2.00000 135 -6.5795 2.00000 136 -6.5175 2.00000 137 -6.4424 2.00000 138 -6.3162 2.00000 139 -6.3042 2.00000 140 -6.2608 2.00000 141 -6.2524 2.00000 142 -6.1639 2.00000 143 -6.1575 2.00000 144 -6.0880 2.00000 145 -5.9200 2.00000 146 -5.9010 2.00000 147 -5.7180 2.00000 148 -5.6991 2.00000 149 -5.4071 2.00000 150 -5.3784 2.00000 151 -5.2302 2.00000 152 -5.2111 2.00000 153 -5.0246 2.00000 154 -5.0157 2.00000 155 -4.8515 2.00000 156 -4.8172 2.00000 157 -4.7562 2.00000 158 -4.7185 2.00000 159 -4.7136 2.00000 160 -4.6607 2.00000 161 -4.6110 2.00000 162 -4.5838 2.00000 163 -4.4948 2.00000 164 -4.4812 2.00000 165 -4.3585 2.00000 166 -4.3221 2.00000 167 -4.2803 2.00000 168 -4.2327 2.00000 169 -3.9103 2.00000 170 -3.8751 2.00000 171 -3.8237 2.00000 172 -3.7709 2.00000 173 -3.6693 2.00000 174 -3.6662 2.00000 175 -3.6029 2.00000 176 -3.5573 2.00000 177 -3.4116 2.00000 178 -3.4076 2.00000 179 -3.3483 2.00000 180 -3.3390 2.00000 181 -3.3174 2.00000 182 -3.2730 2.00000 183 -3.2618 2.00000 184 -3.2335 2.00000 185 -3.2335 2.00000 186 -3.1949 2.00000 187 -3.1873 2.00000 188 -3.1595 2.00000 189 -3.1362 2.00000 190 -3.1322 2.00000 191 -3.0965 2.00000 192 -3.0412 2.00000 193 -3.0385 2.00000 194 -3.0221 2.00000 195 -2.9049 2.00000 196 -2.8664 2.00000 197 -2.8534 2.00000 198 -2.8521 2.00000 199 -2.8081 2.00000 200 -2.7963 2.00000 201 -2.7426 2.00000 202 -2.7390 2.00000 203 -2.5873 2.00000 204 -2.5842 2.00000 205 -2.5713 2.00000 206 -2.5629 2.00000 207 -2.4954 2.00000 208 -2.4902 2.00000 209 -2.3620 2.00000 210 -2.3264 2.00000 211 -2.3138 2.00000 212 -2.3050 2.00000 213 -2.2816 2.00000 214 -2.2561 2.00000 215 -2.2392 2.00000 216 -2.2379 2.00000 217 -2.1902 2.00000 218 -2.1153 2.00000 219 -2.0094 2.00000 220 -1.9622 2.00000 221 -1.8909 2.00000 222 -1.8629 2.00000 223 -1.8521 2.00000 224 -1.8214 2.00000 225 -1.7946 2.00000 226 -1.7733 2.00000 227 -1.7650 2.00000 228 -1.7538 2.00000 229 -1.6288 2.00000 230 -1.6188 2.00000 231 -1.5992 2.00000 232 -1.5793 2.00000 233 -1.5304 2.00000 234 -1.5273 2.00000 235 -1.4651 2.00000 236 -1.4260 2.00000 237 -1.4224 2.00000 238 -1.3838 2.00000 239 -1.3607 2.00000 240 -1.3201 2.00000 241 -1.3097 2.00000 242 -1.2884 2.00000 243 -1.2782 2.00000 244 -1.2755 2.00000 245 -1.2632 2.00000 246 -1.2359 2.00000 247 -1.1974 2.00000 248 -1.1890 2.00000 249 -1.1770 2.00000 250 -1.1071 2.00000 251 -1.0984 2.00000 252 -1.0923 2.00000 253 -1.0499 2.00000 254 -1.0466 2.00000 255 -1.0355 2.00000 256 -1.0022 2.00000 257 -0.9916 2.00000 258 -0.9619 2.00000 259 -0.9573 2.00000 260 -0.9499 2.00000 261 -0.9178 2.00000 262 -0.9110 2.00000 263 -0.9044 2.00000 264 -0.8955 2.00000 265 -0.8243 2.00000 266 -0.8241 2.00000 267 -0.7982 2.00000 268 -0.7410 2.00000 269 -0.7360 2.00000 270 -0.6857 2.00000 271 -0.6780 2.00000 272 -0.6581 2.00000 273 -0.6416 2.00000 274 -0.6294 2.00000 275 -0.5747 2.00000 276 -0.5657 2.00000 277 -0.5411 2.00000 278 -0.4134 2.00000 279 -0.3855 2.00000 280 -0.3660 2.00000 281 5.3802 0.00000 282 5.6326 0.00000 283 5.7409 0.00000 284 5.8727 0.00000 285 6.4064 0.00000 286 6.4364 0.00000 287 6.5655 0.00000 288 6.6353 0.00000 289 6.8305 0.00000 290 6.8992 0.00000 291 7.0516 0.00000 292 7.1069 0.00000 293 7.1605 0.00000 294 7.2033 0.00000 295 7.2282 0.00000 296 7.3785 0.00000 297 7.4006 0.00000 298 7.4655 0.00000 299 7.4932 0.00000 300 7.5746 0.00000 301 7.5884 0.00000 302 7.6484 0.00000 303 7.6946 0.00000 304 7.7654 0.00000 305 7.8297 0.00000 306 7.8351 0.00000 307 7.8663 0.00000 308 7.8715 0.00000 309 7.9251 0.00000 310 7.9453 0.00000 311 7.9617 0.00000 312 7.9642 0.00000 313 8.0442 0.00000 314 8.0666 0.00000 315 8.0828 0.00000 316 8.0979 0.00000 317 8.1240 0.00000 318 8.1296 0.00000 319 8.2417 0.00000 320 8.2578 0.00000 321 8.3214 0.00000 322 8.3351 0.00000 323 8.3702 0.00000 324 8.3704 0.00000 325 8.3982 0.00000 326 8.4528 0.00000 327 8.4952 0.00000 328 8.5134 0.00000 329 8.5586 0.00000 330 8.5752 0.00000 331 8.6044 0.00000 332 8.6364 0.00000 333 8.6645 0.00000 334 8.7173 0.00000 335 8.7377 0.00000 336 8.7558 0.00000 337 8.8135 0.00000 338 8.8380 0.00000 339 8.9231 0.00000 340 8.9332 0.00000 341 8.9462 0.00000 342 8.9903 0.00000 343 9.0169 0.00000 344 9.0210 0.00000 345 9.0733 0.00000 346 9.0934 0.00000 347 9.1151 0.00000 348 9.1182 0.00000 349 9.1974 0.00000 350 9.2109 0.00000 351 9.2123 0.00000 352 9.2606 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1055 2.00000 2 -28.1055 2.00000 3 -27.6197 2.00000 4 -27.6195 2.00000 5 -27.5548 2.00000 6 -27.5547 2.00000 7 -27.5481 2.00000 8 -27.5480 2.00000 9 -23.5685 2.00000 10 -23.5614 2.00000 11 -23.4980 2.00000 12 -23.4910 2.00000 13 -23.0629 2.00000 14 -23.0553 2.00000 15 -23.0041 2.00000 16 -23.0017 2.00000 17 -19.9699 2.00000 18 -19.9485 2.00000 19 -19.8596 2.00000 20 -19.8531 2.00000 21 -19.8115 2.00000 22 -19.7942 2.00000 23 -19.7802 2.00000 24 -19.7743 2.00000 25 -19.6788 2.00000 26 -19.6701 2.00000 27 -19.6441 2.00000 28 -19.6350 2.00000 29 -19.6295 2.00000 30 -19.6254 2.00000 31 -19.5960 2.00000 32 -19.5862 2.00000 33 -19.5606 2.00000 34 -19.5559 2.00000 35 -19.5538 2.00000 36 -19.4987 2.00000 37 -19.3665 2.00000 38 -19.3552 2.00000 39 -19.3420 2.00000 40 -19.3142 2.00000 41 -19.3057 2.00000 42 -19.3034 2.00000 43 -19.2392 2.00000 44 -19.2352 2.00000 45 -19.2319 2.00000 46 -19.2296 2.00000 47 -19.1994 2.00000 48 -19.1853 2.00000 49 -19.1617 2.00000 50 -19.1611 2.00000 51 -18.9383 2.00000 52 -18.8903 2.00000 53 -18.8765 2.00000 54 -18.8461 2.00000 55 -18.8290 2.00000 56 -18.8190 2.00000 57 -18.7910 2.00000 58 -18.7906 2.00000 59 -18.7372 2.00000 60 -18.7319 2.00000 61 -18.6888 2.00000 62 -18.6798 2.00000 63 -13.4858 2.00000 64 -13.4837 2.00000 65 -13.0620 2.00000 66 -13.0595 2.00000 67 -12.9122 2.00000 68 -12.9099 2.00000 69 -12.7711 2.00000 70 -12.7665 2.00000 71 -11.6255 2.00000 72 -11.6247 2.00000 73 -11.6073 2.00000 74 -11.6040 2.00000 75 -11.5724 2.00000 76 -11.5721 2.00000 77 -11.1766 2.00000 78 -11.1697 2.00000 79 -11.1512 2.00000 80 -11.1440 2.00000 81 -11.1346 2.00000 82 -11.1317 2.00000 83 -11.1249 2.00000 84 -11.1172 2.00000 85 -11.1005 2.00000 86 -11.0964 2.00000 87 -11.0772 2.00000 88 -11.0728 2.00000 89 -11.0494 2.00000 90 -11.0492 2.00000 91 -11.0473 2.00000 92 -11.0451 2.00000 93 -11.0349 2.00000 94 -11.0337 2.00000 95 -9.5641 2.00000 96 -9.3736 2.00000 97 -9.3310 2.00000 98 -9.1492 2.00000 99 -9.0052 2.00000 100 -8.8273 2.00000 101 -8.8242 2.00000 102 -8.6577 2.00000 103 -8.0663 2.00000 104 -8.0121 2.00000 105 -7.8194 2.00000 106 -7.8141 2.00000 107 -7.7675 2.00000 108 -7.7188 2.00000 109 -7.6849 2.00000 110 -7.6736 2.00000 111 -7.5932 2.00000 112 -7.5527 2.00000 113 -7.5281 2.00000 114 -7.5213 2.00000 115 -7.4638 2.00000 116 -7.4342 2.00000 117 -7.4323 2.00000 118 -7.4018 2.00000 119 -7.3714 2.00000 120 -7.3350 2.00000 121 -7.2919 2.00000 122 -7.2132 2.00000 123 -7.1704 2.00000 124 -7.1391 2.00000 125 -7.0494 2.00000 126 -6.9395 2.00000 127 -6.9354 2.00000 128 -6.9333 2.00000 129 -6.8393 2.00000 130 -6.7663 2.00000 131 -6.6985 2.00000 132 -6.6807 2.00000 133 -6.6578 2.00000 134 -6.6066 2.00000 135 -6.5565 2.00000 136 -6.5119 2.00000 137 -6.4331 2.00000 138 -6.3186 2.00000 139 -6.2966 2.00000 140 -6.2581 2.00000 141 -6.2557 2.00000 142 -6.1893 2.00000 143 -6.1385 2.00000 144 -6.0862 2.00000 145 -5.9369 2.00000 146 -5.8781 2.00000 147 -5.7240 2.00000 148 -5.7063 2.00000 149 -5.4193 2.00000 150 -5.3262 2.00000 151 -5.2655 2.00000 152 -5.2069 2.00000 153 -5.0517 2.00000 154 -5.0019 2.00000 155 -4.8890 2.00000 156 -4.7764 2.00000 157 -4.7232 2.00000 158 -4.7204 2.00000 159 -4.6936 2.00000 160 -4.6845 2.00000 161 -4.6167 2.00000 162 -4.5781 2.00000 163 -4.5450 2.00000 164 -4.4630 2.00000 165 -4.3492 2.00000 166 -4.3323 2.00000 167 -4.2770 2.00000 168 -4.2375 2.00000 169 -3.9138 2.00000 170 -3.8705 2.00000 171 -3.8302 2.00000 172 -3.7669 2.00000 173 -3.6787 2.00000 174 -3.6685 2.00000 175 -3.5605 2.00000 176 -3.5533 2.00000 177 -3.4332 2.00000 178 -3.4104 2.00000 179 -3.3434 2.00000 180 -3.3138 2.00000 181 -3.3082 2.00000 182 -3.3078 2.00000 183 -3.2714 2.00000 184 -3.2333 2.00000 185 -3.2327 2.00000 186 -3.1915 2.00000 187 -3.1608 2.00000 188 -3.1370 2.00000 189 -3.1356 2.00000 190 -3.1275 2.00000 191 -3.0865 2.00000 192 -3.0861 2.00000 193 -3.0684 2.00000 194 -3.0164 2.00000 195 -2.9072 2.00000 196 -2.9057 2.00000 197 -2.8476 2.00000 198 -2.8103 2.00000 199 -2.7905 2.00000 200 -2.7810 2.00000 201 -2.7441 2.00000 202 -2.7402 2.00000 203 -2.5986 2.00000 204 -2.5877 2.00000 205 -2.5721 2.00000 206 -2.5573 2.00000 207 -2.4848 2.00000 208 -2.4815 2.00000 209 -2.4061 2.00000 210 -2.3228 2.00000 211 -2.3082 2.00000 212 -2.2776 2.00000 213 -2.2734 2.00000 214 -2.2726 2.00000 215 -2.2650 2.00000 216 -2.2162 2.00000 217 -2.1744 2.00000 218 -2.1311 2.00000 219 -2.0167 2.00000 220 -1.9598 2.00000 221 -1.8941 2.00000 222 -1.8587 2.00000 223 -1.8540 2.00000 224 -1.8478 2.00000 225 -1.7870 2.00000 226 -1.7726 2.00000 227 -1.7676 2.00000 228 -1.7650 2.00000 229 -1.6212 2.00000 230 -1.6031 2.00000 231 -1.6000 2.00000 232 -1.5909 2.00000 233 -1.5335 2.00000 234 -1.5077 2.00000 235 -1.4399 2.00000 236 -1.4388 2.00000 237 -1.4167 2.00000 238 -1.3702 2.00000 239 -1.3695 2.00000 240 -1.3280 2.00000 241 -1.3243 2.00000 242 -1.3218 2.00000 243 -1.3057 2.00000 244 -1.2962 2.00000 245 -1.2464 2.00000 246 -1.2440 2.00000 247 -1.2187 2.00000 248 -1.1745 2.00000 249 -1.1253 2.00000 250 -1.1239 2.00000 251 -1.0754 2.00000 252 -1.0722 2.00000 253 -1.0634 2.00000 254 -1.0480 2.00000 255 -1.0066 2.00000 256 -0.9873 2.00000 257 -0.9763 2.00000 258 -0.9665 2.00000 259 -0.9580 2.00000 260 -0.9477 2.00000 261 -0.9373 2.00000 262 -0.9313 2.00000 263 -0.9139 2.00000 264 -0.9032 2.00000 265 -0.8315 2.00000 266 -0.8026 2.00000 267 -0.7941 2.00000 268 -0.7420 2.00000 269 -0.7206 2.00000 270 -0.7001 2.00000 271 -0.6819 2.00000 272 -0.6578 2.00000 273 -0.6444 2.00000 274 -0.6274 2.00000 275 -0.5837 2.00000 276 -0.5587 2.00000 277 -0.5386 2.00000 278 -0.4551 2.00000 279 -0.3744 2.00000 280 -0.3416 2.00000 281 5.4810 0.00000 282 5.6660 0.00000 283 5.8847 0.00000 284 5.8903 0.00000 285 6.1035 0.00000 286 6.1792 0.00000 287 6.3711 0.00000 288 6.7572 0.00000 289 6.9388 0.00000 290 6.9433 0.00000 291 7.1332 0.00000 292 7.1456 0.00000 293 7.1971 0.00000 294 7.2157 0.00000 295 7.3261 0.00000 296 7.3528 0.00000 297 7.4269 0.00000 298 7.4419 0.00000 299 7.5623 0.00000 300 7.5762 0.00000 301 7.6499 0.00000 302 7.6524 0.00000 303 7.7091 0.00000 304 7.7558 0.00000 305 7.7717 0.00000 306 7.7834 0.00000 307 7.8696 0.00000 308 7.8859 0.00000 309 7.8873 0.00000 310 7.9420 0.00000 311 7.9637 0.00000 312 7.9995 0.00000 313 8.0208 0.00000 314 8.0554 0.00000 315 8.1123 0.00000 316 8.1250 0.00000 317 8.1301 0.00000 318 8.1780 0.00000 319 8.2049 0.00000 320 8.2426 0.00000 321 8.2539 0.00000 322 8.2854 0.00000 323 8.3166 0.00000 324 8.3727 0.00000 325 8.3863 0.00000 326 8.4001 0.00000 327 8.4926 0.00000 328 8.5173 0.00000 329 8.5423 0.00000 330 8.6557 0.00000 331 8.6706 0.00000 332 8.6786 0.00000 333 8.6962 0.00000 334 8.7304 0.00000 335 8.7619 0.00000 336 8.8064 0.00000 337 8.8116 0.00000 338 8.8320 0.00000 339 8.8721 0.00000 340 8.9395 0.00000 341 8.9482 0.00000 342 8.9549 0.00000 343 8.9731 0.00000 344 9.0374 0.00000 345 9.0562 0.00000 346 9.0727 0.00000 347 9.1216 0.00000 348 9.1706 0.00000 349 9.1838 0.00000 350 9.2018 0.00000 351 9.2334 0.00000 352 9.2361 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.125 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.125 -2.143 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.757 -0.000 -0.000 -16.511 -0.000 -0.000 -0.001 -0.001 -0.000 -16.759 0.001 -0.000 -16.512 0.001 -0.001 -0.002 -0.000 0.001 -16.760 -0.000 0.001 -16.513 -0.000 -0.000 -16.511 -0.000 -0.000 -16.260 -0.000 -0.000 -0.001 -0.001 -0.000 -16.512 0.001 -0.000 -16.262 0.001 -0.001 -0.002 -0.000 0.001 -16.513 -0.000 0.001 -16.262 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.019 -0.027 0.000 0.020 0.027 0.000 0.000 0.000 -0.001 0.001 -0.007 0.217 0.000 0.089 0.031 0.000 -0.076 -0.016 0.000 0.000 0.003 -0.000 -0.001 0.000 0.000 3.339 0.000 0.000 -1.313 0.000 0.000 0.032 0.012 0.000 0.000 0.000 -0.019 0.089 0.000 3.289 0.015 0.000 -1.283 -0.006 0.000 0.000 0.035 -0.016 -0.009 -0.027 0.031 0.000 0.015 3.208 0.000 -0.006 -1.207 0.000 0.000 -0.023 -0.012 -0.002 0.000 0.000 -1.313 0.000 0.000 1.299 0.000 0.000 -0.025 -0.011 0.000 0.000 0.000 0.020 -0.076 0.000 -1.283 -0.006 0.000 1.286 -0.002 0.000 0.000 -0.028 0.016 0.008 0.027 -0.016 0.000 -0.006 -1.207 0.000 -0.002 1.216 0.000 0.000 0.018 0.012 0.004 0.000 0.000 0.032 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.012 0.000 0.000 -0.011 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.016 -0.012 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.009 -0.002 0.000 0.008 0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2982436 Edisp (eV): -12.57309 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1155.17751 1155.17751 1155.17751 Ewald -5219.36991 -8171.23953 -7473.10060 0.00000 -0.00000 429.51737 Hartree 5999.11041 3918.64338 4280.17772 -0.00001 0.00003 291.34665 E(xc) -2509.65620 -2513.72051 -2511.80966 0.00014 0.00002 1.22129 Local -9063.02602 -4213.79143 -5126.16201 0.00171 -0.00001 -693.14606 n-local -688.49279 -695.59717 -691.40365 -0.01498 0.00061 -1.09662 augment 157.34215 168.82809 158.05730 -0.00116 0.00030 -1.22165 Kinetic 10180.58969 10366.58247 10222.23633 0.06199 -0.00031 -27.94668 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.79296 -14.42889 -13.70221 -0.00000 0.00000 0.33390 ------------------------------------------------------------------------------------- Total -2.11811 0.45393 -0.52926 0.00000 0.00000 -0.99180 in kB -2.27029 0.48655 -0.56729 0.00000 0.00000 -1.06306 external pressure = -0.78 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1494.78 direct lattice vectors reciprocal lattice vectors 19.711774557 0.000000000 -0.074536192 0.050748264 -0.062392921 0.004539343 9.855887279 8.013729609 -0.037268096 0.000000000 0.124785842 0.000000000 -0.846710171 0.000000000 9.465922162 0.000399600 0.000000000 0.105677855 length of vectors 19.711915479 12.702746365 9.503715089 0.080553514 0.124785842 0.105678610 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.201E-05 0.563E+02 0.131E+03 0.383E-11 -.568E+02 0.646E+00 0.000E+00 0.535E+00 -.821E-03 0.716E-06 0.112E-02 0.132E+03 -.201E-05 -.563E+02 -.131E+03 0.132E-11 0.568E+02 -.646E+00 0.000E+00 -.535E+00 0.821E-03 -.716E-06 -.112E-02 -.133E+03 -.306E-05 0.520E+02 0.132E+03 0.147E-10 -.526E+02 0.106E+01 0.000E+00 0.541E+00 -.184E-02 -.738E-06 0.351E-02 0.133E+03 0.306E-05 -.520E+02 -.132E+03 -.571E-12 0.526E+02 -.106E+01 0.000E+00 -.541E+00 0.184E-02 0.738E-06 -.351E-02 -.323E+02 -.766E+02 -.643E+02 0.318E+02 0.759E+02 0.650E+02 0.442E+00 0.620E+00 -.559E+00 -.576E-02 0.347E-02 -.432E-02 0.323E+02 -.766E+02 0.643E+02 -.318E+02 0.759E+02 -.650E+02 -.442E+00 0.620E+00 0.559E+00 0.576E-02 0.347E-02 0.432E-02 0.323E+02 0.766E+02 0.643E+02 -.318E+02 -.759E+02 -.650E+02 -.442E+00 -.620E+00 0.559E+00 0.576E-02 -.347E-02 0.432E-02 -.323E+02 0.766E+02 -.643E+02 0.318E+02 -.759E+02 0.650E+02 0.442E+00 -.620E+00 -.559E+00 -.576E-02 -.347E-02 -.432E-02 -.756E-12 -.922E-14 -.202E-11 0.583E-12 0.115E-11 0.259E-12 0.139E-27 0.000E+00 0.000E+00 -.337E-12 -.153E-12 0.951E-12 -.297E-13 0.200E-12 0.378E-13 0.347E-11 -.776E-11 -.256E-11 0.236E-26 0.000E+00 0.101E-27 -.126E-11 -.570E-12 -.248E-12 -.676E-13 -.362E-13 -.149E-13 0.498E-12 -.747E-12 -.136E-13 -.505E-28 0.000E+00 -.404E-27 0.462E-12 0.372E-12 0.722E-12 -.404E-12 -.331E-12 0.188E-11 0.201E-11 0.518E-12 0.551E-12 0.202E-27 0.000E+00 0.404E-27 -.203E-13 -.651E-13 0.457E-12 -.199E+01 0.443E+01 0.775E+01 0.194E+01 -.435E+01 -.847E+01 0.235E-01 -.642E-01 0.694E+00 -.493E-03 0.125E-02 0.105E-02 0.199E+01 0.443E+01 -.775E+01 -.194E+01 -.435E+01 0.847E+01 -.235E-01 -.642E-01 -.694E+00 0.492E-03 0.125E-02 -.105E-02 0.199E+01 -.443E+01 -.775E+01 -.194E+01 0.435E+01 0.847E+01 -.235E-01 0.642E-01 -.694E+00 0.493E-03 -.125E-02 -.105E-02 -.199E+01 -.443E+01 0.775E+01 0.194E+01 0.435E+01 -.847E+01 0.235E-01 0.642E-01 0.694E+00 -.492E-03 -.125E-02 0.105E-02 -.637E+02 -.464E+01 -.105E+01 0.628E+02 0.296E+01 0.242E+01 0.992E+00 0.161E+01 -.128E+01 -.270E-02 0.110E-02 0.210E-02 0.637E+02 -.464E+01 0.105E+01 -.628E+02 0.296E+01 -.242E+01 -.992E+00 0.161E+01 0.128E+01 0.270E-02 0.110E-02 -.210E-02 0.637E+02 0.464E+01 0.105E+01 -.628E+02 -.296E+01 -.242E+01 -.992E+00 -.161E+01 0.128E+01 0.270E-02 -.110E-02 -.210E-02 -.637E+02 0.464E+01 -.105E+01 0.628E+02 -.296E+01 0.242E+01 0.992E+00 -.161E+01 -.128E+01 -.270E-02 -.110E-02 0.210E-02 0.391E+02 0.457E+01 0.646E+01 -.412E+02 -.431E+01 -.582E+01 0.196E+01 -.141E+00 -.700E+00 0.463E-02 -.199E-02 0.216E-02 -.391E+02 0.457E+01 -.646E+01 0.412E+02 -.431E+01 0.582E+01 -.196E+01 -.141E+00 0.700E+00 -.463E-02 -.199E-02 -.215E-02 -.391E+02 -.457E+01 -.646E+01 0.412E+02 0.431E+01 0.582E+01 -.196E+01 0.141E+00 0.700E+00 -.463E-02 0.199E-02 -.216E-02 0.391E+02 -.457E+01 0.646E+01 -.412E+02 0.431E+01 -.582E+01 0.196E+01 0.141E+00 -.700E+00 0.463E-02 0.199E-02 0.215E-02 0.288E+02 -.356E-05 -.587E+02 -.292E+02 0.308E-11 0.589E+02 0.470E+00 0.000E+00 -.279E+00 -.124E-02 -.338E-06 0.649E-02 -.288E+02 0.356E-05 0.587E+02 0.292E+02 -.619E-12 -.589E+02 -.470E+00 0.000E+00 0.279E+00 0.124E-02 0.338E-06 -.649E-02 0.211E+02 -.464E-06 0.819E+02 -.214E+02 -.310E-11 -.825E+02 0.204E+00 0.000E+00 0.639E+00 -.945E-02 -.871E-06 0.210E-04 -.211E+02 0.464E-06 -.819E+02 0.214E+02 0.614E-11 0.825E+02 -.204E+00 0.000E+00 -.639E+00 0.945E-02 0.871E-06 -.210E-04 0.219E+02 -.836E+02 0.312E+02 -.221E+02 0.838E+02 -.317E+02 0.227E+00 -.162E+00 0.387E+00 -.430E-02 0.336E-02 -.139E-02 -.219E+02 -.836E+02 -.312E+02 0.221E+02 0.838E+02 0.317E+02 -.227E+00 -.162E+00 -.387E+00 0.430E-02 0.336E-02 0.139E-02 -.219E+02 0.836E+02 -.312E+02 0.221E+02 -.838E+02 0.317E+02 -.227E+00 0.162E+00 -.387E+00 0.430E-02 -.336E-02 0.139E-02 0.219E+02 0.836E+02 0.312E+02 -.221E+02 -.838E+02 -.317E+02 0.227E+00 0.162E+00 0.387E+00 -.430E-02 -.336E-02 -.139E-02 0.333E+02 -.207E+03 0.997E+02 -.433E+02 0.242E+03 -.120E+03 0.101E+02 -.350E+02 0.198E+02 -.640E-03 0.288E-02 0.636E-02 -.333E+02 -.207E+03 -.997E+02 0.433E+02 0.242E+03 0.120E+03 -.101E+02 -.350E+02 -.198E+02 0.639E-03 0.288E-02 -.636E-02 -.333E+02 0.207E+03 -.997E+02 0.433E+02 -.242E+03 0.120E+03 -.101E+02 0.350E+02 -.198E+02 0.640E-03 -.288E-02 -.636E-02 0.333E+02 0.207E+03 0.997E+02 -.433E+02 -.242E+03 -.120E+03 0.101E+02 0.350E+02 0.198E+02 -.639E-03 -.288E-02 0.636E-02 -.342E+01 0.221E+03 0.125E+03 -.595E+01 -.256E+03 -.147E+03 0.936E+01 0.349E+02 0.223E+02 -.449E-02 0.229E-02 0.104E-01 0.342E+01 0.221E+03 -.125E+03 0.595E+01 -.256E+03 0.147E+03 -.936E+01 0.349E+02 -.223E+02 0.449E-02 0.229E-02 -.104E-01 0.342E+01 -.221E+03 -.125E+03 0.595E+01 0.256E+03 0.147E+03 -.936E+01 -.349E+02 -.223E+02 0.449E-02 -.229E-02 -.104E-01 -.342E+01 -.221E+03 0.125E+03 -.595E+01 0.256E+03 -.147E+03 0.936E+01 -.349E+02 0.223E+02 -.449E-02 -.229E-02 0.104E-01 0.294E+02 -.387E+01 -.248E+03 -.438E+02 0.345E+01 0.290E+03 0.145E+02 0.445E+00 -.420E+02 -.338E-02 0.612E-02 -.416E-02 -.294E+02 -.387E+01 0.248E+03 0.438E+02 0.345E+01 -.290E+03 -.145E+02 0.445E+00 0.420E+02 0.338E-02 0.612E-02 0.415E-02 -.294E+02 0.387E+01 0.248E+03 0.438E+02 -.345E+01 -.290E+03 -.145E+02 -.445E+00 0.420E+02 0.338E-02 -.612E-02 0.416E-02 0.294E+02 0.387E+01 -.248E+03 -.438E+02 -.345E+01 0.290E+03 0.145E+02 -.445E+00 -.420E+02 -.338E-02 -.612E-02 -.415E-02 -.178E+02 -.203E+03 0.111E+03 0.974E+01 0.237E+03 -.128E+03 0.815E+01 -.340E+02 0.179E+02 -.269E-02 0.360E-02 0.149E-02 0.178E+02 -.203E+03 -.111E+03 -.974E+01 0.237E+03 0.128E+03 -.815E+01 -.340E+02 -.179E+02 0.269E-02 0.360E-02 -.149E-02 0.178E+02 0.203E+03 -.111E+03 -.974E+01 -.237E+03 0.128E+03 -.815E+01 0.340E+02 -.179E+02 0.269E-02 -.360E-02 -.149E-02 -.178E+02 0.203E+03 0.111E+03 0.974E+01 -.237E+03 -.128E+03 0.815E+01 0.340E+02 0.179E+02 -.269E-02 -.360E-02 0.149E-02 0.258E+02 0.199E+03 0.109E+03 -.369E+02 -.233E+03 -.127E+03 0.112E+02 0.343E+02 0.181E+02 -.244E-02 0.129E-02 0.824E-02 -.258E+02 0.199E+03 -.109E+03 0.369E+02 -.233E+03 0.127E+03 -.112E+02 0.343E+02 -.181E+02 0.244E-02 0.129E-02 -.824E-02 -.258E+02 -.199E+03 -.109E+03 0.369E+02 0.233E+03 0.127E+03 -.112E+02 -.343E+02 -.181E+02 0.244E-02 -.129E-02 -.824E-02 0.258E+02 -.199E+03 0.109E+03 -.369E+02 0.233E+03 -.127E+03 0.112E+02 -.343E+02 0.181E+02 -.244E-02 -.129E-02 0.824E-02 0.385E+02 0.792E+00 -.213E+03 -.498E+02 0.113E+01 0.251E+03 0.113E+02 -.192E+01 -.379E+02 0.167E-02 0.855E-03 0.115E-03 -.385E+02 0.792E+00 0.213E+03 0.498E+02 0.113E+01 -.251E+03 -.113E+02 -.192E+01 0.379E+02 -.167E-02 0.855E-03 -.115E-03 -.385E+02 -.792E+00 0.213E+03 0.498E+02 -.113E+01 -.251E+03 -.113E+02 0.192E+01 0.379E+02 -.167E-02 -.855E-03 -.115E-03 0.385E+02 -.792E+00 -.213E+03 -.498E+02 -.113E+01 0.251E+03 0.113E+02 0.192E+01 -.379E+02 0.167E-02 -.855E-03 0.115E-03 -.251E+03 -.474E+02 -.895E+01 0.292E+03 0.534E+02 0.123E+02 -.407E+02 -.600E+01 -.339E+01 -.344E-02 0.119E-02 -.151E-02 0.251E+03 -.474E+02 0.895E+01 -.292E+03 0.534E+02 -.123E+02 0.407E+02 -.600E+01 0.339E+01 0.344E-02 0.119E-02 0.151E-02 0.251E+03 0.474E+02 0.895E+01 -.292E+03 -.534E+02 -.123E+02 0.407E+02 0.600E+01 0.339E+01 0.344E-02 -.119E-02 0.151E-02 -.251E+03 0.474E+02 -.895E+01 0.292E+03 -.534E+02 0.123E+02 -.407E+02 0.600E+01 -.339E+01 -.344E-02 -.119E-02 -.151E-02 -.265E+03 0.181E+02 0.238E+01 0.311E+03 -.188E+02 -.167E+01 -.466E+02 0.640E+00 -.769E+00 -.290E-02 -.212E-02 0.182E-02 0.265E+03 0.181E+02 -.238E+01 -.311E+03 -.188E+02 0.167E+01 0.466E+02 0.640E+00 0.769E+00 0.290E-02 -.212E-02 -.182E-02 0.265E+03 -.181E+02 -.238E+01 -.311E+03 0.188E+02 0.167E+01 0.466E+02 -.640E+00 0.769E+00 0.290E-02 0.212E-02 -.182E-02 -.265E+03 -.181E+02 0.238E+01 0.311E+03 0.188E+02 -.167E+01 -.466E+02 -.640E+00 -.769E+00 -.290E-02 0.212E-02 0.182E-02 0.340E+01 0.125E-04 -.115E+03 -.157E+02 0.115E-11 0.813E+02 0.124E+02 0.000E+00 0.342E+02 -.821E-02 0.261E-06 0.426E-02 -.340E+01 -.125E-04 0.115E+03 0.157E+02 -.733E-11 -.813E+02 -.124E+02 0.000E+00 -.342E+02 0.821E-02 -.261E-06 -.426E-02 0.384E+01 0.372E-05 -.119E+03 -.986E+01 0.630E-11 0.861E+02 0.599E+01 0.000E+00 0.326E+02 -.735E-03 0.267E-06 -.250E-02 -.384E+01 -.372E-05 0.119E+03 0.986E+01 -.428E-11 -.861E+02 -.599E+01 0.000E+00 -.326E+02 0.735E-03 -.267E-06 0.250E-02 0.218E+02 0.566E+02 0.143E+01 -.254E+02 -.246E+02 -.126E+02 0.353E+01 -.320E+02 0.112E+02 0.982E-03 -.207E-02 -.156E-02 -.218E+02 0.566E+02 -.143E+01 0.254E+02 -.246E+02 0.126E+02 -.353E+01 -.320E+02 -.112E+02 -.981E-03 -.207E-02 0.156E-02 -.218E+02 -.566E+02 -.143E+01 0.254E+02 0.246E+02 0.126E+02 -.353E+01 0.320E+02 -.112E+02 -.982E-03 0.207E-02 0.156E-02 0.218E+02 -.566E+02 0.143E+01 -.254E+02 0.246E+02 -.126E+02 0.353E+01 0.320E+02 0.112E+02 0.981E-03 0.207E-02 -.156E-02 0.163E+02 -.103E+03 0.160E+03 -.502E+02 0.951E+02 -.179E+03 0.340E+02 0.816E+01 0.193E+02 -.548E-02 0.217E-02 0.382E-03 -.163E+02 -.103E+03 -.160E+03 0.502E+02 0.951E+02 0.179E+03 -.340E+02 0.816E+01 -.193E+02 0.548E-02 0.217E-02 -.381E-03 -.163E+02 0.103E+03 -.160E+03 0.502E+02 -.951E+02 0.179E+03 -.340E+02 -.816E+01 -.193E+02 0.548E-02 -.217E-02 -.382E-03 0.163E+02 0.103E+03 0.160E+03 -.502E+02 -.951E+02 -.179E+03 0.340E+02 -.816E+01 0.193E+02 -.548E-02 -.217E-02 0.381E-03 0.228E+02 0.146E+03 0.289E+02 -.573E+02 -.138E+03 -.164E+02 0.344E+02 -.762E+01 -.125E+02 0.930E-02 0.853E-02 -.176E-01 -.228E+02 0.146E+03 -.289E+02 0.573E+02 -.138E+03 0.164E+02 -.344E+02 -.762E+01 0.125E+02 -.930E-02 0.853E-02 0.176E-01 -.228E+02 -.146E+03 -.289E+02 0.573E+02 0.138E+03 0.164E+02 -.344E+02 0.762E+01 0.125E+02 -.930E-02 -.853E-02 0.176E-01 0.228E+02 -.146E+03 0.289E+02 -.573E+02 0.138E+03 -.164E+02 0.344E+02 0.762E+01 -.125E+02 0.930E-02 -.853E-02 -.176E-01 -.183E+02 0.363E+02 -.286E+02 0.391E+02 -.140E+02 0.408E+02 -.208E+02 -.223E+02 -.122E+02 0.893E-04 -.564E-02 0.466E-02 0.183E+02 0.363E+02 0.286E+02 -.391E+02 -.140E+02 -.408E+02 0.208E+02 -.223E+02 0.122E+02 -.899E-04 -.564E-02 -.466E-02 0.183E+02 -.363E+02 0.286E+02 -.391E+02 0.140E+02 -.408E+02 0.208E+02 0.223E+02 0.122E+02 -.893E-04 0.564E-02 -.466E-02 -.183E+02 -.363E+02 -.286E+02 0.391E+02 0.140E+02 0.408E+02 -.208E+02 0.223E+02 -.122E+02 0.899E-04 0.564E-02 0.466E-02 0.300E+02 0.111E-04 -.529E+02 -.586E+02 -.254E-11 0.302E+02 0.286E+02 -.271E-19 0.227E+02 -.786E-03 0.448E-06 -.598E-02 -.300E+02 -.111E-04 0.529E+02 0.586E+02 0.408E-11 -.302E+02 -.286E+02 0.271E-19 -.227E+02 0.786E-03 -.448E-06 0.598E-02 -.697E+02 0.698E-05 -.404E+02 0.775E+02 0.512E-12 0.424E+02 -.780E+01 -.424E-21 -.186E+01 0.212E-03 -.920E-08 0.842E-03 0.697E+02 -.698E-05 0.404E+02 -.775E+02 -.540E-12 -.424E+02 0.780E+01 0.424E-21 0.186E+01 -.212E-03 0.920E-08 -.842E-03 0.372E+02 0.166E-05 -.877E+02 -.417E+02 0.302E-12 0.948E+02 0.450E+01 -.169E-20 -.716E+01 -.268E-03 0.326E-07 0.112E-02 -.372E+02 -.166E-05 0.877E+02 0.417E+02 -.606E-12 -.948E+02 -.450E+01 0.169E-20 0.716E+01 0.268E-03 -.326E-07 -.112E-02 -.548E+02 0.639E-05 -.383E+02 0.617E+02 0.179E-12 0.408E+02 -.696E+01 -.847E-21 -.250E+01 -.600E-03 0.819E-07 -.186E-03 0.548E+02 -.639E-05 0.383E+02 -.617E+02 0.244E-12 -.408E+02 0.696E+01 0.847E-21 0.250E+01 0.600E-03 -.819E-07 0.186E-03 0.456E+02 -.158E-06 -.926E+02 -.505E+02 0.536E-12 0.994E+02 0.492E+01 -.424E-21 -.684E+01 -.152E-03 0.301E-07 0.235E-03 -.456E+02 0.158E-06 0.926E+02 0.505E+02 -.757E-12 -.994E+02 -.492E+01 0.424E-21 0.684E+01 0.152E-03 -.301E-07 -.235E-03 -.363E+02 0.276E+02 -.486E+02 0.406E+02 -.295E+02 0.538E+02 -.440E+01 0.189E+01 -.514E+01 -.716E-04 -.503E-03 -.649E-03 0.363E+02 0.276E+02 0.486E+02 -.406E+02 -.295E+02 -.538E+02 0.440E+01 0.189E+01 0.514E+01 0.717E-04 -.503E-03 0.649E-03 0.363E+02 -.276E+02 0.486E+02 -.406E+02 0.295E+02 -.538E+02 0.440E+01 -.189E+01 0.514E+01 0.716E-04 0.503E-03 0.649E-03 -.363E+02 -.276E+02 -.486E+02 0.406E+02 0.295E+02 0.538E+02 -.440E+01 -.189E+01 -.514E+01 -.717E-04 0.503E-03 -.649E-03 0.424E+02 0.663E+02 0.175E+02 -.469E+02 -.724E+02 -.191E+02 0.448E+01 0.612E+01 0.158E+01 -.204E-03 -.561E-03 -.380E-03 -.424E+02 0.663E+02 -.175E+02 0.469E+02 -.724E+02 0.191E+02 -.448E+01 0.612E+01 -.158E+01 0.204E-03 -.560E-03 0.380E-03 -.424E+02 -.663E+02 -.175E+02 0.469E+02 0.724E+02 0.191E+02 -.448E+01 -.612E+01 -.158E+01 0.204E-03 0.561E-03 0.380E-03 0.424E+02 -.663E+02 0.175E+02 -.469E+02 0.724E+02 -.191E+02 0.448E+01 -.612E+01 0.158E+01 -.204E-03 0.560E-03 -.380E-03 -.626E+02 -.201E+02 0.451E+02 0.695E+02 0.200E+02 -.484E+02 -.697E+01 0.115E+00 0.333E+01 -.120E-02 0.955E-03 -.653E-04 0.626E+02 -.201E+02 -.451E+02 -.695E+02 0.200E+02 0.484E+02 0.697E+01 0.115E+00 -.333E+01 0.120E-02 0.955E-03 0.652E-04 0.626E+02 0.201E+02 -.451E+02 -.695E+02 -.200E+02 0.484E+02 0.697E+01 -.115E+00 -.333E+01 0.120E-02 -.955E-03 0.653E-04 -.626E+02 0.201E+02 0.451E+02 0.695E+02 -.200E+02 -.484E+02 -.697E+01 -.115E+00 0.333E+01 -.120E-02 -.955E-03 -.652E-04 -.165E+02 -.461E+02 -.232E+02 0.175E+02 0.498E+02 0.301E+02 -.983E+00 -.367E+01 -.691E+01 -.789E-03 0.624E-03 -.404E-03 0.165E+02 -.461E+02 0.232E+02 -.175E+02 0.498E+02 -.301E+02 0.983E+00 -.367E+01 0.691E+01 0.789E-03 0.624E-03 0.404E-03 0.165E+02 0.461E+02 0.232E+02 -.175E+02 -.498E+02 -.301E+02 0.983E+00 0.367E+01 0.691E+01 0.789E-03 -.624E-03 0.404E-03 -.165E+02 0.461E+02 -.232E+02 0.175E+02 -.498E+02 0.301E+02 -.983E+00 0.367E+01 -.691E+01 -.789E-03 -.624E-03 -.404E-03 -.342E+02 0.157E+02 0.595E+02 0.375E+02 -.131E+02 -.666E+02 -.324E+01 -.257E+01 0.702E+01 -.941E-03 -.682E-03 0.837E-03 0.342E+02 0.157E+02 -.595E+02 -.375E+02 -.131E+02 0.666E+02 0.324E+01 -.257E+01 -.702E+01 0.941E-03 -.682E-03 -.837E-03 0.342E+02 -.157E+02 -.595E+02 -.375E+02 0.131E+02 0.666E+02 0.324E+01 0.257E+01 -.702E+01 0.941E-03 0.682E-03 -.837E-03 -.342E+02 -.157E+02 0.595E+02 0.375E+02 0.131E+02 -.666E+02 -.324E+01 0.257E+01 0.702E+01 -.941E-03 0.682E-03 0.837E-03 -.447E+02 0.659E+02 -.146E+02 0.495E+02 -.716E+02 0.177E+02 -.477E+01 0.568E+01 -.324E+01 -.307E-03 0.739E-05 -.151E-02 0.447E+02 0.659E+02 0.146E+02 -.495E+02 -.716E+02 -.177E+02 0.477E+01 0.568E+01 0.324E+01 0.307E-03 0.780E-05 0.151E-02 0.447E+02 -.659E+02 0.146E+02 -.495E+02 0.716E+02 -.177E+02 0.477E+01 -.568E+01 0.324E+01 0.307E-03 -.739E-05 0.151E-02 -.447E+02 -.659E+02 -.146E+02 0.495E+02 0.716E+02 0.177E+02 -.477E+01 -.568E+01 -.324E+01 -.307E-03 -.780E-05 -.151E-02 -.981E+00 0.806E+02 -.535E+01 0.152E+01 -.883E+02 0.504E+01 -.565E+00 0.767E+01 0.300E+00 -.489E-04 -.474E-03 0.682E-03 0.981E+00 0.806E+02 0.535E+01 -.152E+01 -.883E+02 -.504E+01 0.565E+00 0.767E+01 -.300E+00 0.489E-04 -.474E-03 -.682E-03 0.981E+00 -.806E+02 0.535E+01 -.152E+01 0.883E+02 -.504E+01 0.565E+00 -.767E+01 -.300E+00 0.489E-04 0.474E-03 -.682E-03 -.981E+00 -.806E+02 -.535E+01 0.152E+01 0.883E+02 0.504E+01 -.565E+00 -.767E+01 0.300E+00 -.489E-04 0.474E-03 0.682E-03 0.429E+02 -.103E+02 0.219E+02 -.493E+02 0.119E+02 -.258E+02 0.643E+01 -.168E+01 0.394E+01 -.136E-03 -.250E-03 0.697E-03 -.429E+02 -.103E+02 -.219E+02 0.493E+02 0.119E+02 0.258E+02 -.643E+01 -.168E+01 -.394E+01 0.136E-03 -.250E-03 -.697E-03 -.429E+02 0.103E+02 -.219E+02 0.493E+02 -.119E+02 0.258E+02 -.643E+01 0.168E+01 -.394E+01 0.136E-03 0.250E-03 -.697E-03 0.429E+02 0.103E+02 0.219E+02 -.493E+02 -.119E+02 -.258E+02 0.643E+01 0.168E+01 0.394E+01 -.136E-03 0.250E-03 0.697E-03 -.590E+02 0.389E-05 0.178E+02 0.659E+02 -.382E-12 -.204E+02 -.692E+01 0.000E+00 0.264E+01 -.151E-02 0.543E-07 -.179E-03 0.590E+02 -.389E-05 -.178E+02 -.659E+02 0.658E-12 0.204E+02 0.692E+01 0.000E+00 -.264E+01 0.151E-02 -.543E-07 0.179E-03 0.122E+02 0.132E-05 -.802E+02 -.126E+02 -.305E-13 0.883E+02 0.322E+00 0.000E+00 -.810E+01 -.808E-03 0.492E-07 -.966E-03 -.122E+02 -.132E-05 0.802E+02 0.126E+02 0.869E-12 -.883E+02 -.322E+00 0.000E+00 0.810E+01 0.808E-03 -.492E-07 0.966E-03 ----------------------------------------------------------------------------------------------- -.154E-09 -.108E-09 -.490E-10 -.668E-12 0.574E-12 -.583E-12 0.170E-13 0.977E-14 0.711E-14 -.115E-10 -.551E-12 0.124E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.36347 0.00000 3.87515 0.014671 0.000000 -0.005010 5.50160 0.00000 5.51624 -0.014671 0.000000 0.005010 2.98888 0.00000 8.96254 0.000235 -0.000000 -0.013084 15.87619 0.00000 0.42885 -0.000235 0.000000 0.013084 22.84691 4.92880 7.88076 -0.005231 0.002065 -0.008881 15.72993 4.92880 1.43609 0.005231 0.002065 0.008881 5.87405 3.08493 1.47336 0.005231 -0.002065 0.008881 12.99102 3.08493 7.91803 -0.005231 -0.002065 -0.008881 9.43253 0.00000 4.69569 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50459 4.00686 4.71433 0.000000 0.000000 0.000000 14.36048 4.00686 4.67706 0.000000 0.000000 0.000000 19.52410 3.99443 2.21625 -0.030191 -0.006755 0.001267 19.05273 3.99443 7.10060 0.030191 -0.006755 -0.001267 9.19685 4.01930 7.13787 0.030191 0.006755 -0.001267 9.66822 4.01930 2.25352 -0.030191 0.006755 0.001267 21.16600 5.30417 4.82640 0.053465 -0.082509 0.111491 17.41084 5.30417 4.49045 -0.053465 -0.082509 -0.111491 7.55495 2.70956 4.52772 -0.053465 0.082509 -0.111491 11.31011 2.70956 4.86367 0.053465 0.082509 0.111491 16.92828 2.72750 9.25641 -0.123210 0.109924 -0.056667 21.64856 2.72750 0.06044 0.123210 0.109924 0.056667 11.79267 5.28623 0.09771 0.123210 -0.109924 0.056667 7.07239 5.28623 9.29367 -0.123210 -0.109924 -0.056667 3.76275 0.00000 2.72589 -0.006724 -0.000000 -0.002319 15.10232 0.00000 6.66550 0.006724 0.000000 0.002319 2.18583 0.00000 5.96445 -0.023951 -0.000000 -0.001534 16.67923 0.00000 3.42693 0.023951 0.000000 0.001534 23.20410 6.24278 1.15590 0.011996 0.001213 0.013881 15.37274 6.24278 8.16095 -0.011996 0.001213 -0.013881 5.51686 1.77095 8.19822 -0.011996 -0.001213 -0.013881 13.34821 1.77095 1.19317 0.011996 -0.001213 0.013881 20.32473 3.83941 8.65972 -0.021505 -0.021149 -0.019429 18.25211 3.83941 0.65713 0.021505 -0.021149 0.019429 8.39622 4.17432 0.69440 0.021505 0.021149 0.019429 10.46884 4.17432 8.69698 -0.021505 0.021149 -0.019429 20.73058 4.16802 3.97383 -0.035631 -0.012504 -0.083321 17.84626 4.16802 5.34302 0.035631 -0.012504 0.083321 7.99037 3.84571 5.38029 0.035631 0.012504 0.083321 10.87469 3.84571 4.01110 -0.035631 0.012504 -0.083321 20.59731 5.15838 6.17781 0.001372 0.041900 -0.000398 17.97953 5.15838 3.13904 -0.001372 0.041900 0.000398 8.12364 2.85535 3.17631 -0.001372 -0.041900 0.000398 10.74142 2.85535 6.21508 0.001372 -0.041900 -0.000398 20.72807 6.59766 4.20242 0.013309 0.018366 -0.028995 17.84877 6.59766 5.11443 -0.013309 0.018366 0.028995 7.99288 1.41607 5.15170 -0.013309 -0.018366 0.028995 10.87219 1.41607 4.23969 0.013309 -0.018366 -0.028995 20.29247 1.43056 8.99695 -0.008598 -0.053707 -0.042613 18.28437 1.43056 0.31990 0.008598 -0.053707 0.042613 8.42849 6.58317 0.35717 0.008598 0.053707 0.042613 10.43658 6.58317 9.03421 -0.008598 0.053707 -0.042613 21.13401 2.95894 1.45013 -0.037239 -0.000093 0.036458 17.44283 2.95894 7.86672 0.037239 -0.000093 -0.036458 7.58694 5.05479 7.90398 0.037239 0.000093 -0.036458 11.27813 5.05479 1.48740 -0.037239 0.000093 0.036458 22.65350 5.35843 4.91205 -0.040956 0.035039 -0.023689 15.92334 5.35843 4.40480 0.040956 0.035039 0.023689 6.06745 2.65530 4.44207 0.040956 -0.035039 0.023689 12.79761 2.65530 4.94932 -0.040956 -0.035039 -0.023689 3.41176 2.69933 0.15076 -0.093877 -0.018880 -0.028873 15.45330 2.69933 9.24062 0.093877 -0.018880 0.028873 25.30919 5.31440 9.20336 0.093877 0.018880 0.028873 13.26765 5.31440 0.11349 -0.093877 0.018880 -0.028873 0.61145 0.00000 2.00202 -0.001732 0.000000 0.003198 18.25362 0.00000 7.38937 0.001732 0.000000 -0.003198 9.98529 0.00000 6.65481 -0.024557 0.000000 -0.013011 8.87978 0.00000 2.73657 0.024557 -0.000000 0.013011 3.64638 2.74373 6.11733 -0.003523 -0.016871 -0.001928 15.21868 2.74373 3.27406 0.003523 -0.016871 0.001928 25.07457 5.27000 3.23679 0.003523 0.016871 0.001928 13.50227 5.27000 6.08006 -0.003523 0.016871 -0.001928 20.23553 5.82542 1.58341 0.037160 0.017918 -0.061751 18.34131 5.82542 7.73344 -0.037160 0.017918 0.061751 8.48542 2.18831 7.77071 -0.037160 -0.017918 0.061751 10.37964 2.18831 1.62068 0.037160 -0.017918 -0.061751 19.82496 2.37661 6.05455 -0.015419 -0.039035 0.055960 18.75188 2.37661 3.26230 0.015419 -0.039035 -0.055960 8.89599 5.63712 3.29956 0.015419 0.039035 -0.055960 9.96907 5.63712 6.09182 -0.015419 0.039035 0.055960 3.58861 3.00901 3.19125 -0.042452 0.041132 0.000176 15.27645 3.00901 6.20013 0.042452 0.041132 -0.000176 25.13234 5.00472 6.16287 0.042452 -0.041132 -0.000176 13.44450 5.00472 3.15398 -0.042452 -0.041132 0.000176 12.33658 0.00000 7.80711 -0.022775 -0.000000 0.056311 6.52848 0.00000 1.58428 0.022775 0.000000 -0.056311 1.56327 0.00000 2.24895 -0.043701 -0.000000 0.005869 17.30180 0.00000 7.14244 0.043701 0.000000 -0.005869 0.10721 0.00000 2.83197 -0.010063 0.000000 -0.022739 18.75785 0.00000 6.55942 0.010063 0.000000 0.022739 10.91958 0.00000 7.00650 0.014154 0.000000 0.014711 7.94548 0.00000 2.38488 -0.014154 0.000000 -0.014711 9.42214 0.00000 7.44733 0.014475 0.000000 -0.007987 9.44293 0.00000 1.94406 -0.014475 0.000000 0.007987 4.27136 2.44964 6.85010 -0.006069 -0.011433 0.003775 14.59370 2.44964 2.54128 0.006069 -0.011433 -0.003775 24.44959 5.56409 2.50401 0.006069 0.011433 -0.003775 14.12725 5.56409 6.81283 -0.006069 0.011433 0.003775 3.08677 1.95102 5.92420 0.002551 0.013585 0.006196 15.77830 1.95102 3.46719 -0.002551 0.013585 -0.006196 25.63419 6.06271 3.42992 -0.002551 -0.013585 -0.006196 12.94265 6.06271 5.88693 0.002551 -0.013585 0.006196 21.14091 5.81465 1.17902 -0.044739 -0.031935 0.002891 17.43593 5.81465 8.13783 0.044739 -0.031935 -0.002891 7.58004 2.19908 8.17510 0.044739 0.031935 -0.002891 11.28502 2.19908 1.21628 -0.044739 0.031935 0.002891 20.38069 6.28183 2.44677 0.004341 -0.011671 0.014590 18.19615 6.28183 6.87008 -0.004341 -0.011671 -0.014590 8.34026 1.73190 6.90734 -0.004341 0.011671 -0.014590 10.52480 1.73190 2.48404 0.004341 0.011671 0.014590 20.23543 2.67641 5.21398 0.058721 -0.004662 -0.020691 18.34141 2.67641 4.10287 -0.058721 -0.004662 0.020691 8.48552 5.33732 4.14014 -0.058721 0.004662 0.020691 10.37954 5.33732 5.25125 0.058721 0.004662 -0.020691 20.42067 1.69349 6.43282 -0.016283 0.016072 -0.040077 18.15617 1.69349 2.88403 0.016283 0.016072 0.040077 8.30028 6.32024 2.92130 0.016283 -0.016072 0.040077 10.56478 6.32024 6.47009 -0.016283 -0.016072 -0.040077 3.65343 2.02278 3.14700 0.000253 -0.031081 -0.002892 15.21164 2.02278 6.24439 -0.000253 -0.031081 0.002892 25.06752 5.99095 6.20712 -0.000253 0.031081 0.002892 13.50932 5.99095 3.10973 0.000253 0.031081 -0.002892 22.47171 3.21242 2.60832 0.052794 -0.016699 0.037634 16.10513 3.21242 6.70853 -0.052794 -0.016699 -0.037634 6.24924 4.80131 6.74580 -0.052794 0.016699 -0.037634 12.61582 4.80131 2.64558 0.052794 0.016699 0.037634 13.27706 0.00000 7.48361 0.005542 -0.000000 0.011670 5.58800 0.00000 1.90778 -0.005542 0.000000 -0.011670 12.32874 0.00000 8.78891 -0.027781 -0.000000 -0.008858 6.53633 0.00000 0.60247 0.027781 0.000000 0.008858 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2918912159 eV energy without entropy= -689.2918912159 energy(sigma->0) = -689.29189122 d Force =-0.8765674E-03[-0.427E-02, 0.251E-02] d Energy =-0.1849243E-02 0.973E-03 d Force =-0.1066892E+02[-0.107E+02,-0.107E+02] d Ewald =-0.1554995E+02 0.488E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1374175E-01 (-0.4446464E+00) number of electron 560.0000012 magnetization augmentation part 35.1058646 magnetization free energy = -0.676705058993E+03 energy without entropy= -0.676705058993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.7313919E-02 (-0.1026345E-01) number of electron 560.0000012 magnetization augmentation part 35.1264418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9343 0.9343 free energy = -0.676712372912E+03 energy without entropy= -0.676712372912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.6555334E-03 (-0.2079530E-03) number of electron 560.0000012 magnetization augmentation part 35.1284934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4123 1.0632 1.7614 free energy = -0.676711717379E+03 energy without entropy= -0.676711717379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1674096E-03 (-0.1519588E-03) number of electron 560.0000012 magnetization augmentation part 35.1251985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3203 2.0748 0.9431 0.9431 free energy = -0.676711549969E+03 energy without entropy= -0.676711549969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1218146E-04 (-0.2270377E-04) number of electron 560.0000012 magnetization augmentation part 35.1246628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3164 2.2661 1.0769 1.0769 0.8459 free energy = -0.676711562151E+03 energy without entropy= -0.676711562151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4742156E-05 (-0.6456518E-05) number of electron 560.0000012 magnetization augmentation part 35.1246628 magnetization free energy = -0.676711566893E+03 energy without entropy= -0.676711566893E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3741 2 -35.3741 3 -34.8674 4 -34.8674 5 -34.8154 6 -34.8154 7 -34.8154 8 -34.8154 9 -39.0098 10 -38.8039 11 -38.9055 12 -38.9055 13 -38.8633 14 -38.8633 15 -38.8633 16 -38.8633 17 -95.1097 18 -95.1097 19 -95.1097 20 -95.1097 21 -94.6266 22 -94.6266 23 -94.6266 24 -94.6266 25 -93.8024 26 -93.8024 27 -93.4493 28 -93.4493 29 -93.1366 30 -93.1366 31 -93.1366 32 -93.1366 33 -74.2261 34 -74.2261 35 -74.2261 36 -74.2261 37 -74.6654 38 -74.6654 39 -74.6654 40 -74.6654 41 -74.5501 42 -74.5501 43 -74.5501 44 -74.5501 45 -74.8132 46 -74.8132 47 -74.8132 48 -74.8132 49 -74.2682 50 -74.2682 51 -74.2682 52 -74.2682 53 -74.3202 54 -74.3202 55 -74.3202 56 -74.3202 57 -74.6845 58 -74.6845 59 -74.6845 60 -74.6845 61 -73.9707 62 -73.9707 63 -73.9707 64 -73.9707 65 -74.9742 66 -74.9742 67 -74.7959 68 -74.7959 69 -75.0634 70 -75.0634 71 -75.0634 72 -75.0634 73 -74.6708 74 -74.6709 75 -74.6708 76 -74.6709 77 -75.1701 78 -75.1701 79 -75.1701 80 -75.1701 81 -74.9418 82 -74.9418 83 -74.9418 84 -74.9418 85 -75.0455 86 -75.0455 87 -38.5022 88 -38.5022 89 -38.9346 90 -38.9346 91 -37.9540 92 -37.9540 93 -38.8477 94 -38.8477 95 -38.1665 96 -38.1664 97 -38.1665 98 -38.1664 99 -38.5996 100 -38.5997 101 -38.5996 102 -38.5997 103 -38.0200 104 -38.0200 105 -38.0200 106 -38.0200 107 -38.3267 108 -38.3267 109 -38.3267 110 -38.3267 111 -38.7452 112 -38.7451 113 -38.7452 114 -38.7451 115 -38.7293 116 -38.7293 117 -38.7293 118 -38.7293 119 -38.4472 120 -38.4472 121 -38.4472 122 -38.4472 123 -38.1787 124 -38.1787 125 -38.1787 126 -38.1787 127 -38.4932 128 -38.4932 129 -38.7288 130 -38.7288 E-fermi : -0.0666 XC(G=0): -8.6404 alpha+bet : -7.8862 Fermi energy: -0.0665937667 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0962 2.00000 2 -28.0962 2.00000 3 -27.6135 2.00000 4 -27.6133 2.00000 5 -27.5548 2.00000 6 -27.5547 2.00000 7 -27.5480 2.00000 8 -27.5480 2.00000 9 -23.5702 2.00000 10 -23.5602 2.00000 11 -23.4967 2.00000 12 -23.4931 2.00000 13 -23.0567 2.00000 14 -23.0514 2.00000 15 -23.0005 2.00000 16 -22.9957 2.00000 17 -19.9719 2.00000 18 -19.9545 2.00000 19 -19.8617 2.00000 20 -19.8493 2.00000 21 -19.8103 2.00000 22 -19.7993 2.00000 23 -19.7980 2.00000 24 -19.7826 2.00000 25 -19.6783 2.00000 26 -19.6758 2.00000 27 -19.6539 2.00000 28 -19.6400 2.00000 29 -19.6304 2.00000 30 -19.6203 2.00000 31 -19.5853 2.00000 32 -19.5848 2.00000 33 -19.5644 2.00000 34 -19.5589 2.00000 35 -19.5417 2.00000 36 -19.5052 2.00000 37 -19.3737 2.00000 38 -19.3529 2.00000 39 -19.3303 2.00000 40 -19.3145 2.00000 41 -19.3045 2.00000 42 -19.3005 2.00000 43 -19.2491 2.00000 44 -19.2420 2.00000 45 -19.2327 2.00000 46 -19.2265 2.00000 47 -19.1982 2.00000 48 -19.1952 2.00000 49 -19.1487 2.00000 50 -19.1380 2.00000 51 -18.9222 2.00000 52 -18.8756 2.00000 53 -18.8614 2.00000 54 -18.8381 2.00000 55 -18.8256 2.00000 56 -18.8123 2.00000 57 -18.7885 2.00000 58 -18.7881 2.00000 59 -18.7474 2.00000 60 -18.7389 2.00000 61 -18.6974 2.00000 62 -18.6851 2.00000 63 -13.4785 2.00000 64 -13.4772 2.00000 65 -13.0561 2.00000 66 -13.0546 2.00000 67 -12.9102 2.00000 68 -12.9073 2.00000 69 -12.7691 2.00000 70 -12.7665 2.00000 71 -11.6142 2.00000 72 -11.6139 2.00000 73 -11.5978 2.00000 74 -11.5955 2.00000 75 -11.5624 2.00000 76 -11.5623 2.00000 77 -11.1701 2.00000 78 -11.1618 2.00000 79 -11.1501 2.00000 80 -11.1419 2.00000 81 -11.1298 2.00000 82 -11.1282 2.00000 83 -11.1212 2.00000 84 -11.1111 2.00000 85 -11.0990 2.00000 86 -11.0950 2.00000 87 -11.0763 2.00000 88 -11.0722 2.00000 89 -11.0497 2.00000 90 -11.0469 2.00000 91 -11.0465 2.00000 92 -11.0447 2.00000 93 -11.0346 2.00000 94 -11.0335 2.00000 95 -9.5871 2.00000 96 -9.3995 2.00000 97 -9.3517 2.00000 98 -9.1754 2.00000 99 -8.9966 2.00000 100 -8.7610 2.00000 101 -8.7539 2.00000 102 -8.6304 2.00000 103 -8.1008 2.00000 104 -8.0169 2.00000 105 -7.7833 2.00000 106 -7.7762 2.00000 107 -7.7520 2.00000 108 -7.7477 2.00000 109 -7.6786 2.00000 110 -7.6638 2.00000 111 -7.5589 2.00000 112 -7.5521 2.00000 113 -7.5302 2.00000 114 -7.4898 2.00000 115 -7.4840 2.00000 116 -7.4537 2.00000 117 -7.4406 2.00000 118 -7.4207 2.00000 119 -7.3999 2.00000 120 -7.2892 2.00000 121 -7.2825 2.00000 122 -7.2443 2.00000 123 -7.1579 2.00000 124 -7.1242 2.00000 125 -7.0595 2.00000 126 -7.0118 2.00000 127 -6.9889 2.00000 128 -6.8396 2.00000 129 -6.8385 2.00000 130 -6.7385 2.00000 131 -6.6878 2.00000 132 -6.6845 2.00000 133 -6.6692 2.00000 134 -6.6189 2.00000 135 -6.5694 2.00000 136 -6.5573 2.00000 137 -6.4227 2.00000 138 -6.3620 2.00000 139 -6.2792 2.00000 140 -6.2619 2.00000 141 -6.2374 2.00000 142 -6.1283 2.00000 143 -6.1157 2.00000 144 -6.1083 2.00000 145 -5.9098 2.00000 146 -5.8999 2.00000 147 -5.7273 2.00000 148 -5.6859 2.00000 149 -5.4352 2.00000 150 -5.3928 2.00000 151 -5.2353 2.00000 152 -5.2082 2.00000 153 -5.0242 2.00000 154 -4.9440 2.00000 155 -4.9347 2.00000 156 -4.7989 2.00000 157 -4.7843 2.00000 158 -4.7537 2.00000 159 -4.6576 2.00000 160 -4.6364 2.00000 161 -4.6062 2.00000 162 -4.5539 2.00000 163 -4.5155 2.00000 164 -4.4918 2.00000 165 -4.3715 2.00000 166 -4.3542 2.00000 167 -4.1785 2.00000 168 -4.1592 2.00000 169 -3.9116 2.00000 170 -3.8072 2.00000 171 -3.8021 2.00000 172 -3.7866 2.00000 173 -3.7044 2.00000 174 -3.6747 2.00000 175 -3.6148 2.00000 176 -3.5671 2.00000 177 -3.4988 2.00000 178 -3.4665 2.00000 179 -3.4593 2.00000 180 -3.3966 2.00000 181 -3.3344 2.00000 182 -3.2842 2.00000 183 -3.2654 2.00000 184 -3.2504 2.00000 185 -3.2332 2.00000 186 -3.2290 2.00000 187 -3.1834 2.00000 188 -3.1730 2.00000 189 -3.1095 2.00000 190 -3.1047 2.00000 191 -3.1024 2.00000 192 -3.0225 2.00000 193 -2.9645 2.00000 194 -2.9626 2.00000 195 -2.8963 2.00000 196 -2.8610 2.00000 197 -2.8420 2.00000 198 -2.8264 2.00000 199 -2.7873 2.00000 200 -2.7479 2.00000 201 -2.7473 2.00000 202 -2.7253 2.00000 203 -2.5626 2.00000 204 -2.5221 2.00000 205 -2.5213 2.00000 206 -2.4893 2.00000 207 -2.4866 2.00000 208 -2.4781 2.00000 209 -2.3865 2.00000 210 -2.3535 2.00000 211 -2.3369 2.00000 212 -2.3232 2.00000 213 -2.2871 2.00000 214 -2.2782 2.00000 215 -2.2509 2.00000 216 -2.2263 2.00000 217 -2.1631 2.00000 218 -2.1329 2.00000 219 -2.0203 2.00000 220 -1.9759 2.00000 221 -1.9442 2.00000 222 -1.9416 2.00000 223 -1.8550 2.00000 224 -1.8221 2.00000 225 -1.8016 2.00000 226 -1.7970 2.00000 227 -1.7628 2.00000 228 -1.6903 2.00000 229 -1.6414 2.00000 230 -1.6404 2.00000 231 -1.5965 2.00000 232 -1.5742 2.00000 233 -1.5534 2.00000 234 -1.5473 2.00000 235 -1.4320 2.00000 236 -1.4129 2.00000 237 -1.3911 2.00000 238 -1.3502 2.00000 239 -1.3379 2.00000 240 -1.3340 2.00000 241 -1.2966 2.00000 242 -1.2954 2.00000 243 -1.2914 2.00000 244 -1.2764 2.00000 245 -1.2500 2.00000 246 -1.2199 2.00000 247 -1.1943 2.00000 248 -1.1901 2.00000 249 -1.1519 2.00000 250 -1.1437 2.00000 251 -1.1072 2.00000 252 -1.0700 2.00000 253 -1.0626 2.00000 254 -1.0457 2.00000 255 -1.0380 2.00000 256 -0.9819 2.00000 257 -0.9753 2.00000 258 -0.9416 2.00000 259 -0.9126 2.00000 260 -0.9119 2.00000 261 -0.8993 2.00000 262 -0.8941 2.00000 263 -0.8797 2.00000 264 -0.8575 2.00000 265 -0.8568 2.00000 266 -0.8461 2.00000 267 -0.7890 2.00000 268 -0.7498 2.00000 269 -0.7085 2.00000 270 -0.6777 2.00000 271 -0.6601 2.00000 272 -0.6457 2.00000 273 -0.6310 2.00000 274 -0.6245 2.00000 275 -0.5774 2.00000 276 -0.5579 2.00000 277 -0.4908 2.00000 278 -0.4824 2.00000 279 -0.3766 2.00000 280 -0.3447 2.00000 281 4.6447 0.00000 282 5.7709 0.00000 283 5.9333 0.00000 284 6.3600 0.00000 285 6.3765 0.00000 286 6.5434 0.00000 287 6.5481 0.00000 288 6.6706 0.00000 289 6.8368 0.00000 290 6.8830 0.00000 291 7.1177 0.00000 292 7.1359 0.00000 293 7.1697 0.00000 294 7.2199 0.00000 295 7.2797 0.00000 296 7.3368 0.00000 297 7.3386 0.00000 298 7.3729 0.00000 299 7.6623 0.00000 300 7.6960 0.00000 301 7.7231 0.00000 302 7.7265 0.00000 303 7.7278 0.00000 304 7.7665 0.00000 305 7.7754 0.00000 306 7.8444 0.00000 307 7.8803 0.00000 308 7.8927 0.00000 309 7.9051 0.00000 310 7.9347 0.00000 311 7.9659 0.00000 312 7.9684 0.00000 313 7.9975 0.00000 314 8.0304 0.00000 315 8.0997 0.00000 316 8.1011 0.00000 317 8.1150 0.00000 318 8.1644 0.00000 319 8.1797 0.00000 320 8.1936 0.00000 321 8.2445 0.00000 322 8.2716 0.00000 323 8.3073 0.00000 324 8.4019 0.00000 325 8.4190 0.00000 326 8.4264 0.00000 327 8.4323 0.00000 328 8.4326 0.00000 329 8.5345 0.00000 330 8.5392 0.00000 331 8.6330 0.00000 332 8.6348 0.00000 333 8.6496 0.00000 334 8.6842 0.00000 335 8.7176 0.00000 336 8.7643 0.00000 337 8.8144 0.00000 338 8.8339 0.00000 339 8.9031 0.00000 340 8.9145 0.00000 341 8.9178 0.00000 342 8.9428 0.00000 343 8.9846 0.00000 344 9.0149 0.00000 345 9.0365 0.00000 346 9.0967 0.00000 347 9.1261 0.00000 348 9.1316 0.00000 349 9.1665 0.00000 350 9.1962 0.00000 351 9.2038 0.00000 352 9.2519 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0962 2.00000 2 -28.0962 2.00000 3 -27.6134 2.00000 4 -27.6134 2.00000 5 -27.5547 2.00000 6 -27.5547 2.00000 7 -27.5480 2.00000 8 -27.5480 2.00000 9 -23.5694 2.00000 10 -23.5610 2.00000 11 -23.4975 2.00000 12 -23.4923 2.00000 13 -23.0572 2.00000 14 -23.0508 2.00000 15 -22.9998 2.00000 16 -22.9964 2.00000 17 -19.9690 2.00000 18 -19.9578 2.00000 19 -19.8601 2.00000 20 -19.8474 2.00000 21 -19.8131 2.00000 22 -19.7999 2.00000 23 -19.7972 2.00000 24 -19.7841 2.00000 25 -19.6768 2.00000 26 -19.6760 2.00000 27 -19.6530 2.00000 28 -19.6367 2.00000 29 -19.6348 2.00000 30 -19.6183 2.00000 31 -19.5923 2.00000 32 -19.5849 2.00000 33 -19.5611 2.00000 34 -19.5579 2.00000 35 -19.5423 2.00000 36 -19.5043 2.00000 37 -19.3722 2.00000 38 -19.3547 2.00000 39 -19.3307 2.00000 40 -19.3094 2.00000 41 -19.3061 2.00000 42 -19.3027 2.00000 43 -19.2456 2.00000 44 -19.2416 2.00000 45 -19.2387 2.00000 46 -19.2270 2.00000 47 -19.1988 2.00000 48 -19.1914 2.00000 49 -19.1455 2.00000 50 -19.1418 2.00000 51 -18.9222 2.00000 52 -18.8760 2.00000 53 -18.8614 2.00000 54 -18.8386 2.00000 55 -18.8256 2.00000 56 -18.8115 2.00000 57 -18.7886 2.00000 58 -18.7875 2.00000 59 -18.7475 2.00000 60 -18.7389 2.00000 61 -18.6977 2.00000 62 -18.6850 2.00000 63 -13.4781 2.00000 64 -13.4777 2.00000 65 -13.0564 2.00000 66 -13.0542 2.00000 67 -12.9091 2.00000 68 -12.9085 2.00000 69 -12.7680 2.00000 70 -12.7674 2.00000 71 -11.6145 2.00000 72 -11.6140 2.00000 73 -11.5971 2.00000 74 -11.5962 2.00000 75 -11.5624 2.00000 76 -11.5623 2.00000 77 -11.1669 2.00000 78 -11.1667 2.00000 79 -11.1469 2.00000 80 -11.1465 2.00000 81 -11.1254 2.00000 82 -11.1246 2.00000 83 -11.1205 2.00000 84 -11.1193 2.00000 85 -11.0958 2.00000 86 -11.0956 2.00000 87 -11.0744 2.00000 88 -11.0743 2.00000 89 -11.0490 2.00000 90 -11.0487 2.00000 91 -11.0456 2.00000 92 -11.0455 2.00000 93 -11.0339 2.00000 94 -11.0339 2.00000 95 -9.5808 2.00000 96 -9.4100 2.00000 97 -9.3461 2.00000 98 -9.1900 2.00000 99 -8.9578 2.00000 100 -8.8035 2.00000 101 -8.7450 2.00000 102 -8.6243 2.00000 103 -8.0747 2.00000 104 -8.0460 2.00000 105 -7.7948 2.00000 106 -7.7792 2.00000 107 -7.7426 2.00000 108 -7.7211 2.00000 109 -7.6913 2.00000 110 -7.6275 2.00000 111 -7.6116 2.00000 112 -7.5511 2.00000 113 -7.5224 2.00000 114 -7.5168 2.00000 115 -7.4857 2.00000 116 -7.4264 2.00000 117 -7.4144 2.00000 118 -7.4140 2.00000 119 -7.3862 2.00000 120 -7.3373 2.00000 121 -7.2683 2.00000 122 -7.2128 2.00000 123 -7.1740 2.00000 124 -7.1423 2.00000 125 -7.0443 2.00000 126 -7.0130 2.00000 127 -6.9734 2.00000 128 -6.9649 2.00000 129 -6.7845 2.00000 130 -6.7320 2.00000 131 -6.6772 2.00000 132 -6.6728 2.00000 133 -6.6540 2.00000 134 -6.6080 2.00000 135 -6.5674 2.00000 136 -6.5543 2.00000 137 -6.4452 2.00000 138 -6.3574 2.00000 139 -6.2861 2.00000 140 -6.2520 2.00000 141 -6.2486 2.00000 142 -6.1318 2.00000 143 -6.1114 2.00000 144 -6.1090 2.00000 145 -5.9184 2.00000 146 -5.8919 2.00000 147 -5.7186 2.00000 148 -5.6930 2.00000 149 -5.4210 2.00000 150 -5.4018 2.00000 151 -5.2595 2.00000 152 -5.2063 2.00000 153 -5.0018 2.00000 154 -4.9813 2.00000 155 -4.8575 2.00000 156 -4.8175 2.00000 157 -4.7481 2.00000 158 -4.7248 2.00000 159 -4.7073 2.00000 160 -4.6571 2.00000 161 -4.6294 2.00000 162 -4.5512 2.00000 163 -4.4950 2.00000 164 -4.4927 2.00000 165 -4.3800 2.00000 166 -4.3675 2.00000 167 -4.1864 2.00000 168 -4.1544 2.00000 169 -3.9253 2.00000 170 -3.8169 2.00000 171 -3.7928 2.00000 172 -3.7717 2.00000 173 -3.6973 2.00000 174 -3.6831 2.00000 175 -3.6192 2.00000 176 -3.5897 2.00000 177 -3.4806 2.00000 178 -3.4791 2.00000 179 -3.4585 2.00000 180 -3.4135 2.00000 181 -3.3307 2.00000 182 -3.2848 2.00000 183 -3.2590 2.00000 184 -3.2474 2.00000 185 -3.2039 2.00000 186 -3.2003 2.00000 187 -3.1778 2.00000 188 -3.1546 2.00000 189 -3.1529 2.00000 190 -3.1093 2.00000 191 -3.0838 2.00000 192 -3.0217 2.00000 193 -2.9771 2.00000 194 -2.9544 2.00000 195 -2.9389 2.00000 196 -2.8673 2.00000 197 -2.8484 2.00000 198 -2.7962 2.00000 199 -2.7603 2.00000 200 -2.7590 2.00000 201 -2.7561 2.00000 202 -2.7084 2.00000 203 -2.5352 2.00000 204 -2.5248 2.00000 205 -2.5159 2.00000 206 -2.5071 2.00000 207 -2.4872 2.00000 208 -2.4858 2.00000 209 -2.3977 2.00000 210 -2.3544 2.00000 211 -2.3280 2.00000 212 -2.3243 2.00000 213 -2.2811 2.00000 214 -2.2719 2.00000 215 -2.2545 2.00000 216 -2.2328 2.00000 217 -2.1552 2.00000 218 -2.1394 2.00000 219 -2.0064 2.00000 220 -1.9964 2.00000 221 -1.9758 2.00000 222 -1.9470 2.00000 223 -1.8392 2.00000 224 -1.8206 2.00000 225 -1.8060 2.00000 226 -1.7750 2.00000 227 -1.7585 2.00000 228 -1.7014 2.00000 229 -1.6481 2.00000 230 -1.6448 2.00000 231 -1.5827 2.00000 232 -1.5748 2.00000 233 -1.5634 2.00000 234 -1.5141 2.00000 235 -1.4629 2.00000 236 -1.3954 2.00000 237 -1.3863 2.00000 238 -1.3698 2.00000 239 -1.3376 2.00000 240 -1.3186 2.00000 241 -1.3112 2.00000 242 -1.3008 2.00000 243 -1.2860 2.00000 244 -1.2549 2.00000 245 -1.2485 2.00000 246 -1.2471 2.00000 247 -1.1828 2.00000 248 -1.1727 2.00000 249 -1.1691 2.00000 250 -1.1250 2.00000 251 -1.0927 2.00000 252 -1.0905 2.00000 253 -1.0810 2.00000 254 -1.0565 2.00000 255 -1.0392 2.00000 256 -0.9785 2.00000 257 -0.9642 2.00000 258 -0.9433 2.00000 259 -0.9421 2.00000 260 -0.9167 2.00000 261 -0.9138 2.00000 262 -0.8876 2.00000 263 -0.8694 2.00000 264 -0.8651 2.00000 265 -0.8217 2.00000 266 -0.8171 2.00000 267 -0.7984 2.00000 268 -0.7418 2.00000 269 -0.6999 2.00000 270 -0.6780 2.00000 271 -0.6676 2.00000 272 -0.6531 2.00000 273 -0.6400 2.00000 274 -0.6298 2.00000 275 -0.5753 2.00000 276 -0.5675 2.00000 277 -0.5329 2.00000 278 -0.4142 2.00000 279 -0.3879 2.00000 280 -0.3661 2.00000 281 5.0204 0.00000 282 5.1327 0.00000 283 6.0930 0.00000 284 6.1316 0.00000 285 6.4770 0.00000 286 6.5425 0.00000 287 6.5545 0.00000 288 6.7531 0.00000 289 6.9327 0.00000 290 7.0801 0.00000 291 7.0999 0.00000 292 7.1164 0.00000 293 7.2355 0.00000 294 7.2482 0.00000 295 7.3030 0.00000 296 7.3800 0.00000 297 7.3978 0.00000 298 7.5354 0.00000 299 7.5360 0.00000 300 7.5600 0.00000 301 7.6185 0.00000 302 7.6841 0.00000 303 7.7282 0.00000 304 7.7397 0.00000 305 7.7931 0.00000 306 7.7969 0.00000 307 7.8498 0.00000 308 7.8807 0.00000 309 7.8982 0.00000 310 7.9151 0.00000 311 7.9563 0.00000 312 7.9603 0.00000 313 8.0256 0.00000 314 8.0311 0.00000 315 8.0617 0.00000 316 8.0752 0.00000 317 8.1499 0.00000 318 8.1907 0.00000 319 8.2066 0.00000 320 8.2452 0.00000 321 8.2593 0.00000 322 8.2604 0.00000 323 8.3327 0.00000 324 8.3551 0.00000 325 8.3765 0.00000 326 8.4031 0.00000 327 8.4134 0.00000 328 8.4335 0.00000 329 8.4985 0.00000 330 8.5321 0.00000 331 8.5723 0.00000 332 8.5797 0.00000 333 8.6493 0.00000 334 8.7306 0.00000 335 8.7344 0.00000 336 8.8204 0.00000 337 8.8237 0.00000 338 8.8376 0.00000 339 8.8664 0.00000 340 8.9251 0.00000 341 8.9491 0.00000 342 8.9515 0.00000 343 8.9745 0.00000 344 8.9917 0.00000 345 9.0316 0.00000 346 9.0570 0.00000 347 9.1409 0.00000 348 9.1542 0.00000 349 9.1880 0.00000 350 9.2136 0.00000 351 9.2312 0.00000 352 9.2477 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0962 2.00000 2 -28.0962 2.00000 3 -27.6135 2.00000 4 -27.6133 2.00000 5 -27.5548 2.00000 6 -27.5547 2.00000 7 -27.5480 2.00000 8 -27.5480 2.00000 9 -23.5687 2.00000 10 -23.5618 2.00000 11 -23.4984 2.00000 12 -23.4915 2.00000 13 -23.0578 2.00000 14 -23.0502 2.00000 15 -22.9993 2.00000 16 -22.9970 2.00000 17 -19.9733 2.00000 18 -19.9529 2.00000 19 -19.8594 2.00000 20 -19.8480 2.00000 21 -19.8108 2.00000 22 -19.7980 2.00000 23 -19.7976 2.00000 24 -19.7889 2.00000 25 -19.6799 2.00000 26 -19.6721 2.00000 27 -19.6532 2.00000 28 -19.6363 2.00000 29 -19.6353 2.00000 30 -19.6220 2.00000 31 -19.5924 2.00000 32 -19.5852 2.00000 33 -19.5583 2.00000 34 -19.5571 2.00000 35 -19.5445 2.00000 36 -19.5033 2.00000 37 -19.3683 2.00000 38 -19.3570 2.00000 39 -19.3327 2.00000 40 -19.3112 2.00000 41 -19.3037 2.00000 42 -19.3024 2.00000 43 -19.2445 2.00000 44 -19.2423 2.00000 45 -19.2345 2.00000 46 -19.2343 2.00000 47 -19.2017 2.00000 48 -19.1849 2.00000 49 -19.1462 2.00000 50 -19.1430 2.00000 51 -18.9219 2.00000 52 -18.8766 2.00000 53 -18.8612 2.00000 54 -18.8396 2.00000 55 -18.8254 2.00000 56 -18.8109 2.00000 57 -18.7889 2.00000 58 -18.7869 2.00000 59 -18.7477 2.00000 60 -18.7389 2.00000 61 -18.6981 2.00000 62 -18.6849 2.00000 63 -13.4789 2.00000 64 -13.4769 2.00000 65 -13.0566 2.00000 66 -13.0538 2.00000 67 -12.9097 2.00000 68 -12.9078 2.00000 69 -12.7695 2.00000 70 -12.7659 2.00000 71 -11.6151 2.00000 72 -11.6137 2.00000 73 -11.5969 2.00000 74 -11.5964 2.00000 75 -11.5625 2.00000 76 -11.5622 2.00000 77 -11.1698 2.00000 78 -11.1621 2.00000 79 -11.1505 2.00000 80 -11.1412 2.00000 81 -11.1292 2.00000 82 -11.1291 2.00000 83 -11.1207 2.00000 84 -11.1124 2.00000 85 -11.0999 2.00000 86 -11.0946 2.00000 87 -11.0764 2.00000 88 -11.0720 2.00000 89 -11.0503 2.00000 90 -11.0475 2.00000 91 -11.0464 2.00000 92 -11.0442 2.00000 93 -11.0345 2.00000 94 -11.0336 2.00000 95 -9.5821 2.00000 96 -9.4004 2.00000 97 -9.3485 2.00000 98 -9.1844 2.00000 99 -8.9662 2.00000 100 -8.7977 2.00000 101 -8.7965 2.00000 102 -8.5757 2.00000 103 -8.0906 2.00000 104 -8.0138 2.00000 105 -7.8071 2.00000 106 -7.8058 2.00000 107 -7.7273 2.00000 108 -7.7125 2.00000 109 -7.6998 2.00000 110 -7.6657 2.00000 111 -7.6008 2.00000 112 -7.5162 2.00000 113 -7.5127 2.00000 114 -7.4975 2.00000 115 -7.4663 2.00000 116 -7.4624 2.00000 117 -7.4380 2.00000 118 -7.3950 2.00000 119 -7.3696 2.00000 120 -7.3501 2.00000 121 -7.2681 2.00000 122 -7.2335 2.00000 123 -7.1960 2.00000 124 -7.1377 2.00000 125 -7.0590 2.00000 126 -7.0051 2.00000 127 -6.9456 2.00000 128 -6.9150 2.00000 129 -6.8646 2.00000 130 -6.7420 2.00000 131 -6.6703 2.00000 132 -6.6627 2.00000 133 -6.6502 2.00000 134 -6.5859 2.00000 135 -6.5757 2.00000 136 -6.5456 2.00000 137 -6.4250 2.00000 138 -6.3876 2.00000 139 -6.2832 2.00000 140 -6.2525 2.00000 141 -6.2442 2.00000 142 -6.1295 2.00000 143 -6.1213 2.00000 144 -6.1020 2.00000 145 -5.9289 2.00000 146 -5.8829 2.00000 147 -5.7096 2.00000 148 -5.6977 2.00000 149 -5.4539 2.00000 150 -5.3575 2.00000 151 -5.2810 2.00000 152 -5.2048 2.00000 153 -5.0311 2.00000 154 -4.9519 2.00000 155 -4.8662 2.00000 156 -4.7862 2.00000 157 -4.7189 2.00000 158 -4.7100 2.00000 159 -4.6938 2.00000 160 -4.6883 2.00000 161 -4.6534 2.00000 162 -4.5705 2.00000 163 -4.5467 2.00000 164 -4.4313 2.00000 165 -4.3878 2.00000 166 -4.3763 2.00000 167 -4.1905 2.00000 168 -4.1500 2.00000 169 -3.9415 2.00000 170 -3.7972 2.00000 171 -3.7861 2.00000 172 -3.7837 2.00000 173 -3.7159 2.00000 174 -3.6875 2.00000 175 -3.5969 2.00000 176 -3.5706 2.00000 177 -3.4949 2.00000 178 -3.4839 2.00000 179 -3.4392 2.00000 180 -3.4220 2.00000 181 -3.3384 2.00000 182 -3.2988 2.00000 183 -3.2535 2.00000 184 -3.2491 2.00000 185 -3.2161 2.00000 186 -3.1876 2.00000 187 -3.1860 2.00000 188 -3.1653 2.00000 189 -3.1170 2.00000 190 -3.1127 2.00000 191 -3.0698 2.00000 192 -3.0697 2.00000 193 -2.9811 2.00000 194 -2.9419 2.00000 195 -2.8971 2.00000 196 -2.8582 2.00000 197 -2.8278 2.00000 198 -2.7927 2.00000 199 -2.7878 2.00000 200 -2.7845 2.00000 201 -2.7300 2.00000 202 -2.7076 2.00000 203 -2.5637 2.00000 204 -2.5296 2.00000 205 -2.5123 2.00000 206 -2.4948 2.00000 207 -2.4910 2.00000 208 -2.4595 2.00000 209 -2.4077 2.00000 210 -2.3585 2.00000 211 -2.3550 2.00000 212 -2.2905 2.00000 213 -2.2746 2.00000 214 -2.2649 2.00000 215 -2.2577 2.00000 216 -2.2429 2.00000 217 -2.1551 2.00000 218 -2.1485 2.00000 219 -2.0234 2.00000 220 -1.9853 2.00000 221 -1.9373 2.00000 222 -1.9211 2.00000 223 -1.8589 2.00000 224 -1.8429 2.00000 225 -1.8345 2.00000 226 -1.7955 2.00000 227 -1.7496 2.00000 228 -1.7012 2.00000 229 -1.6494 2.00000 230 -1.6268 2.00000 231 -1.5851 2.00000 232 -1.5770 2.00000 233 -1.5693 2.00000 234 -1.5017 2.00000 235 -1.4412 2.00000 236 -1.4341 2.00000 237 -1.3768 2.00000 238 -1.3707 2.00000 239 -1.3304 2.00000 240 -1.3275 2.00000 241 -1.3210 2.00000 242 -1.3106 2.00000 243 -1.3071 2.00000 244 -1.2566 2.00000 245 -1.2549 2.00000 246 -1.2187 2.00000 247 -1.2144 2.00000 248 -1.1606 2.00000 249 -1.1464 2.00000 250 -1.1314 2.00000 251 -1.1083 2.00000 252 -1.0617 2.00000 253 -1.0558 2.00000 254 -1.0464 2.00000 255 -1.0126 2.00000 256 -0.9866 2.00000 257 -0.9831 2.00000 258 -0.9635 2.00000 259 -0.9563 2.00000 260 -0.9373 2.00000 261 -0.9040 2.00000 262 -0.8718 2.00000 263 -0.8677 2.00000 264 -0.8662 2.00000 265 -0.8284 2.00000 266 -0.8042 2.00000 267 -0.7896 2.00000 268 -0.7426 2.00000 269 -0.6991 2.00000 270 -0.6940 2.00000 271 -0.6706 2.00000 272 -0.6469 2.00000 273 -0.6418 2.00000 274 -0.6256 2.00000 275 -0.5812 2.00000 276 -0.5640 2.00000 277 -0.5253 2.00000 278 -0.4539 2.00000 279 -0.3831 2.00000 280 -0.3392 2.00000 281 5.2255 0.00000 282 5.3530 0.00000 283 5.3874 0.00000 284 6.0047 0.00000 285 6.4800 0.00000 286 6.6194 0.00000 287 6.8193 0.00000 288 6.8369 0.00000 289 7.0012 0.00000 290 7.1106 0.00000 291 7.1200 0.00000 292 7.1568 0.00000 293 7.1656 0.00000 294 7.3411 0.00000 295 7.3495 0.00000 296 7.3684 0.00000 297 7.3988 0.00000 298 7.4528 0.00000 299 7.5668 0.00000 300 7.5756 0.00000 301 7.5767 0.00000 302 7.6836 0.00000 303 7.7134 0.00000 304 7.7149 0.00000 305 7.7816 0.00000 306 7.8046 0.00000 307 7.8306 0.00000 308 7.8395 0.00000 309 7.8818 0.00000 310 7.9011 0.00000 311 7.9339 0.00000 312 7.9809 0.00000 313 8.0162 0.00000 314 8.0194 0.00000 315 8.1058 0.00000 316 8.1058 0.00000 317 8.1608 0.00000 318 8.1731 0.00000 319 8.1932 0.00000 320 8.2029 0.00000 321 8.2283 0.00000 322 8.2466 0.00000 323 8.3644 0.00000 324 8.3964 0.00000 325 8.4032 0.00000 326 8.4309 0.00000 327 8.4522 0.00000 328 8.4792 0.00000 329 8.4980 0.00000 330 8.5405 0.00000 331 8.5846 0.00000 332 8.6327 0.00000 333 8.6768 0.00000 334 8.7375 0.00000 335 8.7646 0.00000 336 8.7666 0.00000 337 8.7851 0.00000 338 8.8025 0.00000 339 8.8150 0.00000 340 8.8430 0.00000 341 8.8452 0.00000 342 8.9026 0.00000 343 8.9358 0.00000 344 8.9920 0.00000 345 9.0332 0.00000 346 9.0347 0.00000 347 9.0492 0.00000 348 9.0863 0.00000 349 9.1339 0.00000 350 9.2061 0.00000 351 9.2705 0.00000 352 9.2870 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0962 2.00000 2 -28.0962 2.00000 3 -27.6135 2.00000 4 -27.6133 2.00000 5 -27.5548 2.00000 6 -27.5547 2.00000 7 -27.5480 2.00000 8 -27.5480 2.00000 9 -23.5700 2.00000 10 -23.5601 2.00000 11 -23.4966 2.00000 12 -23.4930 2.00000 13 -23.0568 2.00000 14 -23.0516 2.00000 15 -23.0005 2.00000 16 -22.9958 2.00000 17 -19.9766 2.00000 18 -19.9592 2.00000 19 -19.8584 2.00000 20 -19.8513 2.00000 21 -19.8087 2.00000 22 -19.8039 2.00000 23 -19.7976 2.00000 24 -19.7705 2.00000 25 -19.6798 2.00000 26 -19.6755 2.00000 27 -19.6439 2.00000 28 -19.6350 2.00000 29 -19.6317 2.00000 30 -19.6295 2.00000 31 -19.5906 2.00000 32 -19.5828 2.00000 33 -19.5658 2.00000 34 -19.5569 2.00000 35 -19.5506 2.00000 36 -19.4931 2.00000 37 -19.3719 2.00000 38 -19.3516 2.00000 39 -19.3302 2.00000 40 -19.3137 2.00000 41 -19.3031 2.00000 42 -19.3018 2.00000 43 -19.2494 2.00000 44 -19.2421 2.00000 45 -19.2355 2.00000 46 -19.2148 2.00000 47 -19.1958 2.00000 48 -19.1918 2.00000 49 -19.1581 2.00000 50 -19.1440 2.00000 51 -18.9222 2.00000 52 -18.8765 2.00000 53 -18.8626 2.00000 54 -18.8405 2.00000 55 -18.8263 2.00000 56 -18.8121 2.00000 57 -18.7906 2.00000 58 -18.7884 2.00000 59 -18.7469 2.00000 60 -18.7383 2.00000 61 -18.6972 2.00000 62 -18.6848 2.00000 63 -13.4823 2.00000 64 -13.4820 2.00000 65 -13.0486 2.00000 66 -13.0458 2.00000 67 -12.9113 2.00000 68 -12.9081 2.00000 69 -12.7696 2.00000 70 -12.7652 2.00000 71 -11.6151 2.00000 72 -11.6147 2.00000 73 -11.5978 2.00000 74 -11.5961 2.00000 75 -11.5639 2.00000 76 -11.5633 2.00000 77 -11.1712 2.00000 78 -11.1629 2.00000 79 -11.1506 2.00000 80 -11.1423 2.00000 81 -11.1296 2.00000 82 -11.1279 2.00000 83 -11.1218 2.00000 84 -11.1122 2.00000 85 -11.0993 2.00000 86 -11.0949 2.00000 87 -11.0764 2.00000 88 -11.0726 2.00000 89 -11.0486 2.00000 90 -11.0479 2.00000 91 -11.0473 2.00000 92 -11.0447 2.00000 93 -11.0348 2.00000 94 -11.0338 2.00000 95 -9.5610 2.00000 96 -9.3641 2.00000 97 -9.3241 2.00000 98 -9.1422 2.00000 99 -9.0200 2.00000 100 -8.8154 2.00000 101 -8.8143 2.00000 102 -8.6663 2.00000 103 -8.0646 2.00000 104 -8.0203 2.00000 105 -7.8195 2.00000 106 -7.7756 2.00000 107 -7.7597 2.00000 108 -7.7422 2.00000 109 -7.6967 2.00000 110 -7.6809 2.00000 111 -7.5664 2.00000 112 -7.5524 2.00000 113 -7.5399 2.00000 114 -7.5080 2.00000 115 -7.4583 2.00000 116 -7.4501 2.00000 117 -7.4444 2.00000 118 -7.3859 2.00000 119 -7.3516 2.00000 120 -7.3076 2.00000 121 -7.3059 2.00000 122 -7.2657 2.00000 123 -7.1373 2.00000 124 -7.1252 2.00000 125 -7.0526 2.00000 126 -6.9600 2.00000 127 -6.9525 2.00000 128 -6.9518 2.00000 129 -6.7690 2.00000 130 -6.7521 2.00000 131 -6.6742 2.00000 132 -6.6605 2.00000 133 -6.6451 2.00000 134 -6.6158 2.00000 135 -6.5922 2.00000 136 -6.5078 2.00000 137 -6.4574 2.00000 138 -6.3428 2.00000 139 -6.2790 2.00000 140 -6.2617 2.00000 141 -6.2466 2.00000 142 -6.1656 2.00000 143 -6.1464 2.00000 144 -6.0850 2.00000 145 -5.9150 2.00000 146 -5.8991 2.00000 147 -5.7331 2.00000 148 -5.6767 2.00000 149 -5.4336 2.00000 150 -5.3700 2.00000 151 -5.2066 2.00000 152 -5.1942 2.00000 153 -5.0530 2.00000 154 -4.9658 2.00000 155 -4.9217 2.00000 156 -4.7908 2.00000 157 -4.7671 2.00000 158 -4.7610 2.00000 159 -4.6713 2.00000 160 -4.6427 2.00000 161 -4.6166 2.00000 162 -4.5893 2.00000 163 -4.5302 2.00000 164 -4.4295 2.00000 165 -4.3503 2.00000 166 -4.3074 2.00000 167 -4.2655 2.00000 168 -4.2331 2.00000 169 -3.8946 2.00000 170 -3.8724 2.00000 171 -3.8169 2.00000 172 -3.7749 2.00000 173 -3.6745 2.00000 174 -3.6627 2.00000 175 -3.6049 2.00000 176 -3.5584 2.00000 177 -3.4228 2.00000 178 -3.3843 2.00000 179 -3.3390 2.00000 180 -3.3348 2.00000 181 -3.2809 2.00000 182 -3.2777 2.00000 183 -3.2643 2.00000 184 -3.2410 2.00000 185 -3.2132 2.00000 186 -3.1886 2.00000 187 -3.1862 2.00000 188 -3.1737 2.00000 189 -3.1598 2.00000 190 -3.1519 2.00000 191 -3.0721 2.00000 192 -3.0652 2.00000 193 -3.0250 2.00000 194 -3.0211 2.00000 195 -2.9023 2.00000 196 -2.8753 2.00000 197 -2.8639 2.00000 198 -2.8513 2.00000 199 -2.8355 2.00000 200 -2.7741 2.00000 201 -2.7363 2.00000 202 -2.6913 2.00000 203 -2.5804 2.00000 204 -2.5794 2.00000 205 -2.5789 2.00000 206 -2.5661 2.00000 207 -2.4945 2.00000 208 -2.4899 2.00000 209 -2.3779 2.00000 210 -2.3591 2.00000 211 -2.3041 2.00000 212 -2.2978 2.00000 213 -2.2783 2.00000 214 -2.2518 2.00000 215 -2.2420 2.00000 216 -2.2263 2.00000 217 -2.1903 2.00000 218 -2.0988 2.00000 219 -2.0010 2.00000 220 -1.9601 2.00000 221 -1.8841 2.00000 222 -1.8780 2.00000 223 -1.8387 2.00000 224 -1.8221 2.00000 225 -1.8013 2.00000 226 -1.7785 2.00000 227 -1.7608 2.00000 228 -1.7417 2.00000 229 -1.6170 2.00000 230 -1.6090 2.00000 231 -1.5963 2.00000 232 -1.5819 2.00000 233 -1.5599 2.00000 234 -1.5312 2.00000 235 -1.4409 2.00000 236 -1.4273 2.00000 237 -1.4261 2.00000 238 -1.3699 2.00000 239 -1.3537 2.00000 240 -1.3143 2.00000 241 -1.2942 2.00000 242 -1.2936 2.00000 243 -1.2757 2.00000 244 -1.2697 2.00000 245 -1.2615 2.00000 246 -1.2171 2.00000 247 -1.2026 2.00000 248 -1.1952 2.00000 249 -1.1393 2.00000 250 -1.1211 2.00000 251 -1.0724 2.00000 252 -1.0680 2.00000 253 -1.0654 2.00000 254 -1.0602 2.00000 255 -1.0240 2.00000 256 -0.9964 2.00000 257 -0.9858 2.00000 258 -0.9750 2.00000 259 -0.9559 2.00000 260 -0.9476 2.00000 261 -0.9015 2.00000 262 -0.9004 2.00000 263 -0.8995 2.00000 264 -0.8986 2.00000 265 -0.8447 2.00000 266 -0.8362 2.00000 267 -0.7961 2.00000 268 -0.7453 2.00000 269 -0.7375 2.00000 270 -0.6805 2.00000 271 -0.6795 2.00000 272 -0.6510 2.00000 273 -0.6312 2.00000 274 -0.6239 2.00000 275 -0.5795 2.00000 276 -0.5569 2.00000 277 -0.4968 2.00000 278 -0.4765 2.00000 279 -0.3795 2.00000 280 -0.3396 2.00000 281 5.1936 0.00000 282 5.4443 0.00000 283 6.1915 0.00000 284 6.2202 0.00000 285 6.3176 0.00000 286 6.3326 0.00000 287 6.6446 0.00000 288 6.6927 0.00000 289 6.8019 0.00000 290 6.8281 0.00000 291 7.0377 0.00000 292 7.1101 0.00000 293 7.1289 0.00000 294 7.1477 0.00000 295 7.1823 0.00000 296 7.2671 0.00000 297 7.3087 0.00000 298 7.3941 0.00000 299 7.5065 0.00000 300 7.6007 0.00000 301 7.6159 0.00000 302 7.6174 0.00000 303 7.7002 0.00000 304 7.7399 0.00000 305 7.7780 0.00000 306 7.8713 0.00000 307 7.8814 0.00000 308 7.9314 0.00000 309 7.9486 0.00000 310 7.9915 0.00000 311 8.0106 0.00000 312 8.0441 0.00000 313 8.0462 0.00000 314 8.0629 0.00000 315 8.0989 0.00000 316 8.1051 0.00000 317 8.1786 0.00000 318 8.2010 0.00000 319 8.2377 0.00000 320 8.2570 0.00000 321 8.2656 0.00000 322 8.2932 0.00000 323 8.3409 0.00000 324 8.3465 0.00000 325 8.4697 0.00000 326 8.4783 0.00000 327 8.5405 0.00000 328 8.5523 0.00000 329 8.5582 0.00000 330 8.5877 0.00000 331 8.6425 0.00000 332 8.6842 0.00000 333 8.7223 0.00000 334 8.7370 0.00000 335 8.7396 0.00000 336 8.7490 0.00000 337 8.8151 0.00000 338 8.8655 0.00000 339 8.9059 0.00000 340 8.9418 0.00000 341 8.9686 0.00000 342 8.9808 0.00000 343 8.9975 0.00000 344 9.0142 0.00000 345 9.0159 0.00000 346 9.1134 0.00000 347 9.1355 0.00000 348 9.1472 0.00000 349 9.1630 0.00000 350 9.1837 0.00000 351 9.2233 0.00000 352 9.2251 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0962 2.00000 2 -28.0962 2.00000 3 -27.6134 2.00000 4 -27.6134 2.00000 5 -27.5547 2.00000 6 -27.5547 2.00000 7 -27.5480 2.00000 8 -27.5480 2.00000 9 -23.5693 2.00000 10 -23.5609 2.00000 11 -23.4975 2.00000 12 -23.4922 2.00000 13 -23.0574 2.00000 14 -23.0510 2.00000 15 -23.0000 2.00000 16 -22.9964 2.00000 17 -19.9739 2.00000 18 -19.9625 2.00000 19 -19.8571 2.00000 20 -19.8505 2.00000 21 -19.8147 2.00000 22 -19.8031 2.00000 23 -19.7908 2.00000 24 -19.7758 2.00000 25 -19.6778 2.00000 26 -19.6753 2.00000 27 -19.6419 2.00000 28 -19.6350 2.00000 29 -19.6341 2.00000 30 -19.6288 2.00000 31 -19.5976 2.00000 32 -19.5823 2.00000 33 -19.5612 2.00000 34 -19.5568 2.00000 35 -19.5523 2.00000 36 -19.4928 2.00000 37 -19.3696 2.00000 38 -19.3541 2.00000 39 -19.3307 2.00000 40 -19.3089 2.00000 41 -19.3066 2.00000 42 -19.3018 2.00000 43 -19.2457 2.00000 44 -19.2423 2.00000 45 -19.2392 2.00000 46 -19.2194 2.00000 47 -19.1978 2.00000 48 -19.1854 2.00000 49 -19.1547 2.00000 50 -19.1478 2.00000 51 -18.9229 2.00000 52 -18.8763 2.00000 53 -18.8627 2.00000 54 -18.8408 2.00000 55 -18.8265 2.00000 56 -18.8115 2.00000 57 -18.7899 2.00000 58 -18.7888 2.00000 59 -18.7472 2.00000 60 -18.7384 2.00000 61 -18.6975 2.00000 62 -18.6848 2.00000 63 -13.4826 2.00000 64 -13.4817 2.00000 65 -13.0484 2.00000 66 -13.0459 2.00000 67 -12.9100 2.00000 68 -12.9095 2.00000 69 -12.7674 2.00000 70 -12.7672 2.00000 71 -11.6153 2.00000 72 -11.6148 2.00000 73 -11.5973 2.00000 74 -11.5965 2.00000 75 -11.5637 2.00000 76 -11.5635 2.00000 77 -11.1680 2.00000 78 -11.1678 2.00000 79 -11.1469 2.00000 80 -11.1465 2.00000 81 -11.1257 2.00000 82 -11.1249 2.00000 83 -11.1212 2.00000 84 -11.1200 2.00000 85 -11.0959 2.00000 86 -11.0957 2.00000 87 -11.0748 2.00000 88 -11.0746 2.00000 89 -11.0481 2.00000 90 -11.0479 2.00000 91 -11.0466 2.00000 92 -11.0464 2.00000 93 -11.0343 2.00000 94 -11.0340 2.00000 95 -9.5601 2.00000 96 -9.3648 2.00000 97 -9.3245 2.00000 98 -9.1431 2.00000 99 -9.0113 2.00000 100 -8.8271 2.00000 101 -8.8140 2.00000 102 -8.6629 2.00000 103 -8.0476 2.00000 104 -8.0334 2.00000 105 -7.8129 2.00000 106 -7.7860 2.00000 107 -7.7695 2.00000 108 -7.7281 2.00000 109 -7.6893 2.00000 110 -7.6393 2.00000 111 -7.6343 2.00000 112 -7.5665 2.00000 113 -7.5280 2.00000 114 -7.5183 2.00000 115 -7.4740 2.00000 116 -7.4219 2.00000 117 -7.4161 2.00000 118 -7.4003 2.00000 119 -7.3488 2.00000 120 -7.3344 2.00000 121 -7.2841 2.00000 122 -7.2495 2.00000 123 -7.1470 2.00000 124 -7.1244 2.00000 125 -7.0731 2.00000 126 -6.9511 2.00000 127 -6.9355 2.00000 128 -6.9248 2.00000 129 -6.8166 2.00000 130 -6.7548 2.00000 131 -6.7027 2.00000 132 -6.6733 2.00000 133 -6.6357 2.00000 134 -6.5952 2.00000 135 -6.5773 2.00000 136 -6.5177 2.00000 137 -6.4378 2.00000 138 -6.3158 2.00000 139 -6.3041 2.00000 140 -6.2578 2.00000 141 -6.2497 2.00000 142 -6.1635 2.00000 143 -6.1562 2.00000 144 -6.0847 2.00000 145 -5.9162 2.00000 146 -5.8974 2.00000 147 -5.7155 2.00000 148 -5.6963 2.00000 149 -5.4062 2.00000 150 -5.3787 2.00000 151 -5.2251 2.00000 152 -5.2053 2.00000 153 -5.0239 2.00000 154 -5.0152 2.00000 155 -4.8517 2.00000 156 -4.8172 2.00000 157 -4.7537 2.00000 158 -4.7207 2.00000 159 -4.7164 2.00000 160 -4.6608 2.00000 161 -4.6135 2.00000 162 -4.5847 2.00000 163 -4.4937 2.00000 164 -4.4808 2.00000 165 -4.3498 2.00000 166 -4.3135 2.00000 167 -4.2733 2.00000 168 -4.2254 2.00000 169 -3.9041 2.00000 170 -3.8694 2.00000 171 -3.8204 2.00000 172 -3.7657 2.00000 173 -3.6692 2.00000 174 -3.6672 2.00000 175 -3.5982 2.00000 176 -3.5506 2.00000 177 -3.4099 2.00000 178 -3.4050 2.00000 179 -3.3412 2.00000 180 -3.3362 2.00000 181 -3.3147 2.00000 182 -3.2730 2.00000 183 -3.2601 2.00000 184 -3.2324 2.00000 185 -3.2315 2.00000 186 -3.1896 2.00000 187 -3.1830 2.00000 188 -3.1561 2.00000 189 -3.1329 2.00000 190 -3.1310 2.00000 191 -3.0916 2.00000 192 -3.0431 2.00000 193 -3.0343 2.00000 194 -3.0226 2.00000 195 -2.9015 2.00000 196 -2.8622 2.00000 197 -2.8473 2.00000 198 -2.8471 2.00000 199 -2.8058 2.00000 200 -2.7944 2.00000 201 -2.7410 2.00000 202 -2.7379 2.00000 203 -2.5904 2.00000 204 -2.5867 2.00000 205 -2.5729 2.00000 206 -2.5646 2.00000 207 -2.4940 2.00000 208 -2.4877 2.00000 209 -2.3605 2.00000 210 -2.3242 2.00000 211 -2.3148 2.00000 212 -2.3074 2.00000 213 -2.2832 2.00000 214 -2.2600 2.00000 215 -2.2379 2.00000 216 -2.2377 2.00000 217 -2.1887 2.00000 218 -2.1155 2.00000 219 -2.0073 2.00000 220 -1.9604 2.00000 221 -1.8863 2.00000 222 -1.8639 2.00000 223 -1.8536 2.00000 224 -1.8217 2.00000 225 -1.7946 2.00000 226 -1.7760 2.00000 227 -1.7632 2.00000 228 -1.7588 2.00000 229 -1.6249 2.00000 230 -1.6144 2.00000 231 -1.5957 2.00000 232 -1.5765 2.00000 233 -1.5277 2.00000 234 -1.5260 2.00000 235 -1.4590 2.00000 236 -1.4194 2.00000 237 -1.4181 2.00000 238 -1.3770 2.00000 239 -1.3521 2.00000 240 -1.3134 2.00000 241 -1.3009 2.00000 242 -1.2814 2.00000 243 -1.2752 2.00000 244 -1.2700 2.00000 245 -1.2609 2.00000 246 -1.2327 2.00000 247 -1.1902 2.00000 248 -1.1856 2.00000 249 -1.1691 2.00000 250 -1.1063 2.00000 251 -1.0947 2.00000 252 -1.0887 2.00000 253 -1.0484 2.00000 254 -1.0420 2.00000 255 -1.0307 2.00000 256 -0.9977 2.00000 257 -0.9862 2.00000 258 -0.9621 2.00000 259 -0.9558 2.00000 260 -0.9463 2.00000 261 -0.9124 2.00000 262 -0.9059 2.00000 263 -0.9010 2.00000 264 -0.8919 2.00000 265 -0.8223 2.00000 266 -0.8220 2.00000 267 -0.7961 2.00000 268 -0.7401 2.00000 269 -0.7332 2.00000 270 -0.6841 2.00000 271 -0.6777 2.00000 272 -0.6549 2.00000 273 -0.6441 2.00000 274 -0.6308 2.00000 275 -0.5762 2.00000 276 -0.5675 2.00000 277 -0.5405 2.00000 278 -0.4119 2.00000 279 -0.3840 2.00000 280 -0.3647 2.00000 281 5.3861 0.00000 282 5.6434 0.00000 283 5.7489 0.00000 284 5.8787 0.00000 285 6.4126 0.00000 286 6.4421 0.00000 287 6.5709 0.00000 288 6.6441 0.00000 289 6.8334 0.00000 290 6.9040 0.00000 291 7.0593 0.00000 292 7.1150 0.00000 293 7.1643 0.00000 294 7.2092 0.00000 295 7.2329 0.00000 296 7.3868 0.00000 297 7.4081 0.00000 298 7.4716 0.00000 299 7.4950 0.00000 300 7.5782 0.00000 301 7.5893 0.00000 302 7.6515 0.00000 303 7.6971 0.00000 304 7.7712 0.00000 305 7.8330 0.00000 306 7.8388 0.00000 307 7.8673 0.00000 308 7.8716 0.00000 309 7.9284 0.00000 310 7.9503 0.00000 311 7.9664 0.00000 312 7.9710 0.00000 313 8.0481 0.00000 314 8.0726 0.00000 315 8.0913 0.00000 316 8.1055 0.00000 317 8.1330 0.00000 318 8.1331 0.00000 319 8.2456 0.00000 320 8.2571 0.00000 321 8.3303 0.00000 322 8.3447 0.00000 323 8.3737 0.00000 324 8.3768 0.00000 325 8.4034 0.00000 326 8.4563 0.00000 327 8.5001 0.00000 328 8.5192 0.00000 329 8.5622 0.00000 330 8.5795 0.00000 331 8.6055 0.00000 332 8.6355 0.00000 333 8.6662 0.00000 334 8.7233 0.00000 335 8.7461 0.00000 336 8.7612 0.00000 337 8.8177 0.00000 338 8.8449 0.00000 339 8.9268 0.00000 340 8.9356 0.00000 341 8.9470 0.00000 342 8.9925 0.00000 343 9.0173 0.00000 344 9.0224 0.00000 345 9.0766 0.00000 346 9.0940 0.00000 347 9.1212 0.00000 348 9.1217 0.00000 349 9.1984 0.00000 350 9.2166 0.00000 351 9.2182 0.00000 352 9.2573 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0962 2.00000 2 -28.0962 2.00000 3 -27.6135 2.00000 4 -27.6133 2.00000 5 -27.5548 2.00000 6 -27.5547 2.00000 7 -27.5480 2.00000 8 -27.5480 2.00000 9 -23.5685 2.00000 10 -23.5616 2.00000 11 -23.4983 2.00000 12 -23.4914 2.00000 13 -23.0580 2.00000 14 -23.0504 2.00000 15 -22.9994 2.00000 16 -22.9971 2.00000 17 -19.9781 2.00000 18 -19.9574 2.00000 19 -19.8564 2.00000 20 -19.8508 2.00000 21 -19.8174 2.00000 22 -19.7967 2.00000 23 -19.7869 2.00000 24 -19.7852 2.00000 25 -19.6793 2.00000 26 -19.6714 2.00000 27 -19.6447 2.00000 28 -19.6380 2.00000 29 -19.6341 2.00000 30 -19.6276 2.00000 31 -19.5950 2.00000 32 -19.5815 2.00000 33 -19.5579 2.00000 34 -19.5577 2.00000 35 -19.5565 2.00000 36 -19.4925 2.00000 37 -19.3659 2.00000 38 -19.3562 2.00000 39 -19.3323 2.00000 40 -19.3112 2.00000 41 -19.3028 2.00000 42 -19.3020 2.00000 43 -19.2458 2.00000 44 -19.2411 2.00000 45 -19.2367 2.00000 46 -19.2277 2.00000 47 -19.1985 2.00000 48 -19.1787 2.00000 49 -19.1527 2.00000 50 -19.1517 2.00000 51 -18.9223 2.00000 52 -18.8772 2.00000 53 -18.8628 2.00000 54 -18.8414 2.00000 55 -18.8266 2.00000 56 -18.8109 2.00000 57 -18.7892 2.00000 58 -18.7890 2.00000 59 -18.7473 2.00000 60 -18.7384 2.00000 61 -18.6978 2.00000 62 -18.6847 2.00000 63 -13.4832 2.00000 64 -13.4812 2.00000 65 -13.0482 2.00000 66 -13.0459 2.00000 67 -12.9108 2.00000 68 -12.9086 2.00000 69 -12.7696 2.00000 70 -12.7650 2.00000 71 -11.6156 2.00000 72 -11.6148 2.00000 73 -11.5986 2.00000 74 -11.5952 2.00000 75 -11.5637 2.00000 76 -11.5634 2.00000 77 -11.1709 2.00000 78 -11.1632 2.00000 79 -11.1510 2.00000 80 -11.1418 2.00000 81 -11.1290 2.00000 82 -11.1288 2.00000 83 -11.1211 2.00000 84 -11.1137 2.00000 85 -11.1001 2.00000 86 -11.0945 2.00000 87 -11.0766 2.00000 88 -11.0722 2.00000 89 -11.0490 2.00000 90 -11.0488 2.00000 91 -11.0470 2.00000 92 -11.0444 2.00000 93 -11.0347 2.00000 94 -11.0334 2.00000 95 -9.5571 2.00000 96 -9.3679 2.00000 97 -9.3242 2.00000 98 -9.1448 2.00000 99 -9.0040 2.00000 100 -8.8278 2.00000 101 -8.8241 2.00000 102 -8.6581 2.00000 103 -8.0610 2.00000 104 -8.0051 2.00000 105 -7.8158 2.00000 106 -7.8136 2.00000 107 -7.7623 2.00000 108 -7.7207 2.00000 109 -7.6876 2.00000 110 -7.6745 2.00000 111 -7.5889 2.00000 112 -7.5529 2.00000 113 -7.5255 2.00000 114 -7.5209 2.00000 115 -7.4665 2.00000 116 -7.4359 2.00000 117 -7.4308 2.00000 118 -7.4027 2.00000 119 -7.3688 2.00000 120 -7.3320 2.00000 121 -7.2890 2.00000 122 -7.2134 2.00000 123 -7.1683 2.00000 124 -7.1335 2.00000 125 -7.0464 2.00000 126 -6.9387 2.00000 127 -6.9321 2.00000 128 -6.9316 2.00000 129 -6.8375 2.00000 130 -6.7616 2.00000 131 -6.6944 2.00000 132 -6.6764 2.00000 133 -6.6569 2.00000 134 -6.6067 2.00000 135 -6.5540 2.00000 136 -6.5112 2.00000 137 -6.4287 2.00000 138 -6.3178 2.00000 139 -6.2976 2.00000 140 -6.2569 2.00000 141 -6.2503 2.00000 142 -6.1892 2.00000 143 -6.1372 2.00000 144 -6.0829 2.00000 145 -5.9332 2.00000 146 -5.8742 2.00000 147 -5.7216 2.00000 148 -5.7038 2.00000 149 -5.4193 2.00000 150 -5.3265 2.00000 151 -5.2592 2.00000 152 -5.2010 2.00000 153 -5.0512 2.00000 154 -5.0013 2.00000 155 -4.8896 2.00000 156 -4.7736 2.00000 157 -4.7257 2.00000 158 -4.7204 2.00000 159 -4.6929 2.00000 160 -4.6885 2.00000 161 -4.6188 2.00000 162 -4.5793 2.00000 163 -4.5448 2.00000 164 -4.4609 2.00000 165 -4.3405 2.00000 166 -4.3234 2.00000 167 -4.2710 2.00000 168 -4.2295 2.00000 169 -3.9074 2.00000 170 -3.8647 2.00000 171 -3.8272 2.00000 172 -3.7618 2.00000 173 -3.6787 2.00000 174 -3.6692 2.00000 175 -3.5555 2.00000 176 -3.5462 2.00000 177 -3.4309 2.00000 178 -3.4086 2.00000 179 -3.3414 2.00000 180 -3.3108 2.00000 181 -3.3044 2.00000 182 -3.3033 2.00000 183 -3.2704 2.00000 184 -3.2328 2.00000 185 -3.2271 2.00000 186 -3.1871 2.00000 187 -3.1590 2.00000 188 -3.1388 2.00000 189 -3.1295 2.00000 190 -3.1256 2.00000 191 -3.0871 2.00000 192 -3.0808 2.00000 193 -3.0629 2.00000 194 -3.0178 2.00000 195 -2.9027 2.00000 196 -2.9012 2.00000 197 -2.8438 2.00000 198 -2.8038 2.00000 199 -2.7882 2.00000 200 -2.7796 2.00000 201 -2.7433 2.00000 202 -2.7393 2.00000 203 -2.6008 2.00000 204 -2.5894 2.00000 205 -2.5749 2.00000 206 -2.5593 2.00000 207 -2.4831 2.00000 208 -2.4789 2.00000 209 -2.4039 2.00000 210 -2.3228 2.00000 211 -2.3085 2.00000 212 -2.2827 2.00000 213 -2.2768 2.00000 214 -2.2724 2.00000 215 -2.2631 2.00000 216 -2.2159 2.00000 217 -2.1728 2.00000 218 -2.1313 2.00000 219 -2.0148 2.00000 220 -1.9569 2.00000 221 -1.8888 2.00000 222 -1.8611 2.00000 223 -1.8530 2.00000 224 -1.8502 2.00000 225 -1.7880 2.00000 226 -1.7759 2.00000 227 -1.7729 2.00000 228 -1.7616 2.00000 229 -1.6170 2.00000 230 -1.5988 2.00000 231 -1.5968 2.00000 232 -1.5880 2.00000 233 -1.5306 2.00000 234 -1.5068 2.00000 235 -1.4345 2.00000 236 -1.4335 2.00000 237 -1.4106 2.00000 238 -1.3610 2.00000 239 -1.3607 2.00000 240 -1.3196 2.00000 241 -1.3177 2.00000 242 -1.3155 2.00000 243 -1.3021 2.00000 244 -1.2932 2.00000 245 -1.2445 2.00000 246 -1.2393 2.00000 247 -1.2106 2.00000 248 -1.1709 2.00000 249 -1.1239 2.00000 250 -1.1183 2.00000 251 -1.0714 2.00000 252 -1.0695 2.00000 253 -1.0614 2.00000 254 -1.0420 2.00000 255 -1.0016 2.00000 256 -0.9879 2.00000 257 -0.9719 2.00000 258 -0.9608 2.00000 259 -0.9550 2.00000 260 -0.9400 2.00000 261 -0.9369 2.00000 262 -0.9278 2.00000 263 -0.9105 2.00000 264 -0.8998 2.00000 265 -0.8299 2.00000 266 -0.8001 2.00000 267 -0.7919 2.00000 268 -0.7391 2.00000 269 -0.7203 2.00000 270 -0.6985 2.00000 271 -0.6804 2.00000 272 -0.6545 2.00000 273 -0.6476 2.00000 274 -0.6289 2.00000 275 -0.5853 2.00000 276 -0.5606 2.00000 277 -0.5381 2.00000 278 -0.4528 2.00000 279 -0.3729 2.00000 280 -0.3407 2.00000 281 5.4865 0.00000 282 5.6768 0.00000 283 5.8930 0.00000 284 5.8972 0.00000 285 6.1088 0.00000 286 6.1888 0.00000 287 6.3718 0.00000 288 6.7604 0.00000 289 6.9471 0.00000 290 6.9495 0.00000 291 7.1387 0.00000 292 7.1507 0.00000 293 7.2068 0.00000 294 7.2230 0.00000 295 7.3332 0.00000 296 7.3622 0.00000 297 7.4340 0.00000 298 7.4438 0.00000 299 7.5648 0.00000 300 7.5773 0.00000 301 7.6530 0.00000 302 7.6533 0.00000 303 7.7150 0.00000 304 7.7665 0.00000 305 7.7764 0.00000 306 7.7832 0.00000 307 7.8692 0.00000 308 7.8881 0.00000 309 7.8940 0.00000 310 7.9459 0.00000 311 7.9690 0.00000 312 8.0015 0.00000 313 8.0212 0.00000 314 8.0620 0.00000 315 8.1176 0.00000 316 8.1334 0.00000 317 8.1409 0.00000 318 8.1848 0.00000 319 8.2020 0.00000 320 8.2458 0.00000 321 8.2600 0.00000 322 8.2885 0.00000 323 8.3267 0.00000 324 8.3758 0.00000 325 8.3939 0.00000 326 8.4054 0.00000 327 8.4962 0.00000 328 8.5242 0.00000 329 8.5448 0.00000 330 8.6599 0.00000 331 8.6753 0.00000 332 8.6844 0.00000 333 8.7024 0.00000 334 8.7353 0.00000 335 8.7547 0.00000 336 8.8116 0.00000 337 8.8171 0.00000 338 8.8318 0.00000 339 8.8782 0.00000 340 8.9409 0.00000 341 8.9528 0.00000 342 8.9602 0.00000 343 8.9825 0.00000 344 9.0381 0.00000 345 9.0555 0.00000 346 9.0721 0.00000 347 9.1262 0.00000 348 9.1756 0.00000 349 9.1906 0.00000 350 9.2038 0.00000 351 9.2391 0.00000 352 9.2398 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.127 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.127 -2.144 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.755 -0.000 -0.000 -16.508 -0.000 -0.000 -0.001 -0.001 -0.000 -16.756 0.001 -0.000 -16.510 0.001 -0.001 -0.002 -0.000 0.001 -16.757 -0.000 0.001 -16.510 -0.000 -0.000 -16.508 -0.000 -0.000 -16.258 -0.000 -0.000 -0.001 -0.001 -0.000 -16.510 0.001 -0.000 -16.259 0.001 -0.001 -0.002 -0.000 0.001 -16.510 -0.000 0.001 -16.260 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.027 0.000 0.020 0.028 0.000 0.000 0.000 -0.001 0.001 -0.006 0.218 0.000 0.089 0.031 0.000 -0.077 -0.016 0.000 0.000 0.003 -0.000 -0.001 0.000 0.000 3.343 0.000 0.000 -1.317 0.000 0.000 0.033 0.012 0.000 0.000 0.000 -0.019 0.089 0.000 3.293 0.012 0.000 -1.286 -0.004 0.000 0.000 0.035 -0.016 -0.009 -0.027 0.031 0.000 0.012 3.218 0.000 -0.004 -1.216 0.000 0.000 -0.023 -0.012 -0.002 0.000 0.000 -1.317 0.000 0.000 1.302 0.000 0.000 -0.025 -0.011 0.000 0.000 0.000 0.020 -0.077 0.000 -1.286 -0.004 0.000 1.289 -0.004 0.000 0.000 -0.028 0.016 0.008 0.028 -0.016 0.000 -0.004 -1.216 0.000 -0.004 1.224 0.000 0.000 0.018 0.012 0.004 0.000 0.000 0.033 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.012 0.000 0.000 -0.011 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.016 -0.012 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.009 -0.002 0.000 0.008 0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2984288 Edisp (eV): -12.58242 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1155.84055 1155.84055 1155.84055 Ewald -5218.79702 -8190.75916 -7465.75245 0.00000 -0.00000 427.10287 Hartree 5994.73016 3911.38387 4282.34305 -0.00001 0.00004 289.10691 E(xc) -2509.70789 -2513.82247 -2511.86269 0.00013 0.00002 1.20945 Local -9058.47347 -4189.66863 -5135.24234 0.00172 -0.00003 -688.52503 n-local -688.40329 -695.90908 -691.26255 -0.01486 0.00056 -1.17009 augment 157.32480 168.93744 158.01187 -0.00133 0.00025 -1.21070 Kinetic 10180.48106 10368.77214 10221.55122 0.06203 -0.00025 -27.43591 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.77870 -14.43963 -13.68714 0.00000 0.00000 0.33105 ------------------------------------------------------------------------------------- Total -0.78380 0.33502 -0.06048 0.00000 0.00000 -0.59146 in kB -0.84060 0.35930 -0.06486 0.00000 0.00000 -0.63432 external pressure = -0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.92 direct lattice vectors reciprocal lattice vectors 19.708495957 0.000000000 -0.081459805 0.050758382 -0.062395986 0.004558867 9.854247978 8.013336014 -0.040729902 0.000000000 0.124791972 0.000000000 -0.849905815 0.000000000 9.462842997 0.000436948 0.000000000 0.105715731 length of vectors 19.708664302 12.701236799 9.500933505 0.080563364 0.124791972 0.105716634 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.265E-05 0.561E+02 0.131E+03 0.174E-10 -.567E+02 0.644E+00 0.000E+00 0.537E+00 -.403E-03 -.831E-07 -.605E-03 0.132E+03 -.265E-05 -.561E+02 -.131E+03 -.178E-10 0.567E+02 -.644E+00 0.000E+00 -.537E+00 0.403E-03 0.831E-07 0.605E-03 -.133E+03 -.391E-05 0.516E+02 0.132E+03 -.520E-11 -.522E+02 0.106E+01 -.169E-20 0.559E+00 0.190E-02 0.947E-07 -.326E-02 0.133E+03 0.391E-05 -.516E+02 -.132E+03 -.557E-11 0.522E+02 -.106E+01 0.169E-20 -.559E+00 -.190E-02 -.947E-07 0.326E-02 -.323E+02 -.766E+02 -.646E+02 0.318E+02 0.759E+02 0.652E+02 0.441E+00 0.619E+00 -.555E+00 0.349E-02 -.182E-02 0.239E-02 0.323E+02 -.766E+02 0.646E+02 -.318E+02 0.759E+02 -.652E+02 -.441E+00 0.619E+00 0.555E+00 -.349E-02 -.182E-02 -.239E-02 0.323E+02 0.766E+02 0.646E+02 -.318E+02 -.759E+02 -.652E+02 -.441E+00 -.619E+00 0.555E+00 -.349E-02 0.182E-02 -.239E-02 -.323E+02 0.766E+02 -.646E+02 0.318E+02 -.759E+02 0.652E+02 0.441E+00 -.619E+00 -.555E+00 0.349E-02 0.182E-02 0.239E-02 -.735E-12 0.502E-14 -.201E-11 -.410E-12 0.862E-13 -.102E-12 0.338E-27 0.000E+00 0.000E+00 0.719E-12 -.378E-12 -.464E-12 0.504E-13 0.846E-13 0.412E-13 0.258E-13 -.199E-13 -.749E-15 0.691E-27 0.000E+00 -.505E-28 0.130E-11 0.706E-13 0.238E-12 -.462E-13 -.556E-13 -.226E-13 0.562E-13 -.953E-13 -.111E-13 -.101E-27 0.000E+00 0.000E+00 -.439E-12 0.633E-13 -.848E-12 -.413E-12 -.344E-12 0.188E-11 0.636E-13 0.147E-12 0.679E-13 0.505E-28 0.000E+00 0.000E+00 -.340E-12 0.468E-12 0.506E-13 -.201E+01 0.420E+01 0.767E+01 0.196E+01 -.413E+01 -.839E+01 0.247E-01 -.469E-01 0.698E+00 0.353E-03 -.677E-03 -.556E-03 0.201E+01 0.420E+01 -.767E+01 -.196E+01 -.413E+01 0.839E+01 -.247E-01 -.469E-01 -.698E+00 -.353E-03 -.677E-03 0.556E-03 0.201E+01 -.420E+01 -.767E+01 -.196E+01 0.413E+01 0.839E+01 -.247E-01 0.469E-01 -.698E+00 -.353E-03 0.677E-03 0.556E-03 -.201E+01 -.420E+01 0.767E+01 0.196E+01 0.413E+01 -.839E+01 0.247E-01 0.469E-01 0.698E+00 0.353E-03 0.677E-03 -.556E-03 -.632E+02 -.377E+01 -.124E+01 0.622E+02 0.216E+01 0.259E+01 0.957E+00 0.159E+01 -.131E+01 0.147E-02 -.265E-03 -.154E-02 0.632E+02 -.377E+01 0.124E+01 -.622E+02 0.216E+01 -.259E+01 -.957E+00 0.159E+01 0.131E+01 -.147E-02 -.264E-03 0.154E-02 0.632E+02 0.377E+01 0.124E+01 -.622E+02 -.216E+01 -.259E+01 -.957E+00 -.159E+01 0.131E+01 -.147E-02 0.265E-03 0.154E-02 -.632E+02 0.377E+01 -.124E+01 0.622E+02 -.216E+01 0.259E+01 0.957E+00 -.159E+01 -.131E+01 0.147E-02 0.264E-03 -.154E-02 0.386E+02 0.472E+01 0.688E+01 -.407E+02 -.447E+01 -.623E+01 0.208E+01 -.196E+00 -.685E+00 -.321E-02 0.178E-02 -.159E-02 -.386E+02 0.472E+01 -.688E+01 0.407E+02 -.447E+01 0.623E+01 -.208E+01 -.196E+00 0.685E+00 0.321E-02 0.178E-02 0.159E-02 -.386E+02 -.472E+01 -.688E+01 0.407E+02 0.447E+01 0.623E+01 -.208E+01 0.196E+00 0.685E+00 0.321E-02 -.178E-02 0.159E-02 0.386E+02 -.472E+01 0.688E+01 -.407E+02 0.447E+01 -.623E+01 0.208E+01 0.196E+00 -.685E+00 -.321E-02 -.178E-02 -.159E-02 0.287E+02 -.333E-05 -.584E+02 -.292E+02 -.577E-11 0.587E+02 0.483E+00 0.000E+00 -.286E+00 0.124E-02 -.860E-07 -.434E-02 -.287E+02 0.333E-05 0.584E+02 0.292E+02 0.578E-11 -.587E+02 -.483E+00 0.000E+00 0.286E+00 -.124E-02 0.860E-07 0.434E-02 0.221E+02 -.978E-06 0.820E+02 -.223E+02 -.108E-10 -.826E+02 0.226E+00 0.000E+00 0.623E+00 0.720E-02 0.116E-06 -.820E-03 -.221E+02 0.978E-06 -.820E+02 0.223E+02 0.819E-11 0.826E+02 -.226E+00 0.000E+00 -.623E+00 -.720E-02 -.116E-06 0.820E-03 0.219E+02 -.833E+02 0.315E+02 -.221E+02 0.835E+02 -.319E+02 0.226E+00 -.166E+00 0.384E+00 0.230E-02 -.181E-02 0.153E-02 -.219E+02 -.833E+02 -.315E+02 0.221E+02 0.835E+02 0.319E+02 -.226E+00 -.166E+00 -.384E+00 -.230E-02 -.181E-02 -.153E-02 -.219E+02 0.833E+02 -.315E+02 0.221E+02 -.835E+02 0.319E+02 -.226E+00 0.166E+00 -.384E+00 -.230E-02 0.181E-02 -.153E-02 0.219E+02 0.833E+02 0.315E+02 -.221E+02 -.835E+02 -.319E+02 0.226E+00 0.166E+00 0.384E+00 0.230E-02 0.181E-02 0.153E-02 0.332E+02 -.207E+03 0.993E+02 -.432E+02 0.242E+03 -.119E+03 0.101E+02 -.349E+02 0.198E+02 0.590E-04 -.140E-02 -.516E-02 -.332E+02 -.207E+03 -.993E+02 0.432E+02 0.242E+03 0.119E+03 -.101E+02 -.349E+02 -.198E+02 -.590E-04 -.140E-02 0.516E-02 -.332E+02 0.207E+03 -.993E+02 0.432E+02 -.242E+03 0.119E+03 -.101E+02 0.349E+02 -.198E+02 -.590E-04 0.140E-02 0.516E-02 0.332E+02 0.207E+03 0.993E+02 -.432E+02 -.242E+03 -.119E+03 0.101E+02 0.349E+02 0.198E+02 0.590E-04 0.140E-02 -.516E-02 -.319E+01 0.221E+03 0.125E+03 -.613E+01 -.256E+03 -.147E+03 0.931E+01 0.349E+02 0.224E+02 0.292E-02 -.127E-02 -.763E-02 0.319E+01 0.221E+03 -.125E+03 0.613E+01 -.256E+03 0.147E+03 -.931E+01 0.349E+02 -.224E+02 -.292E-02 -.127E-02 0.763E-02 0.319E+01 -.221E+03 -.125E+03 0.613E+01 0.256E+03 0.147E+03 -.931E+01 -.349E+02 -.224E+02 -.292E-02 0.127E-02 0.763E-02 -.319E+01 -.221E+03 0.125E+03 -.613E+01 0.256E+03 -.147E+03 0.931E+01 -.349E+02 0.224E+02 0.292E-02 0.127E-02 -.763E-02 0.298E+02 -.344E+01 -.248E+03 -.443E+02 0.303E+01 0.290E+03 0.145E+02 0.422E+00 -.421E+02 0.184E-02 -.369E-02 0.291E-02 -.298E+02 -.344E+01 0.248E+03 0.443E+02 0.303E+01 -.290E+03 -.145E+02 0.422E+00 0.421E+02 -.184E-02 -.369E-02 -.291E-02 -.298E+02 0.344E+01 0.248E+03 0.443E+02 -.303E+01 -.290E+03 -.145E+02 -.422E+00 0.421E+02 -.184E-02 0.369E-02 -.291E-02 0.298E+02 0.344E+01 -.248E+03 -.443E+02 -.303E+01 0.290E+03 0.145E+02 -.422E+00 -.421E+02 0.184E-02 0.369E-02 0.291E-02 -.174E+02 -.203E+03 0.110E+03 0.934E+01 0.237E+03 -.128E+03 0.814E+01 -.339E+02 0.178E+02 0.146E-02 -.200E-02 -.116E-02 0.174E+02 -.203E+03 -.110E+03 -.934E+01 0.237E+03 0.128E+03 -.814E+01 -.339E+02 -.178E+02 -.146E-02 -.200E-02 0.116E-02 0.174E+02 0.203E+03 -.110E+03 -.934E+01 -.237E+03 0.128E+03 -.814E+01 0.339E+02 -.178E+02 -.146E-02 0.200E-02 0.116E-02 -.174E+02 0.203E+03 0.110E+03 0.934E+01 -.237E+03 -.128E+03 0.814E+01 0.339E+02 0.178E+02 0.146E-02 0.200E-02 -.116E-02 0.255E+02 0.198E+03 0.109E+03 -.365E+02 -.233E+03 -.127E+03 0.111E+02 0.342E+02 0.181E+02 0.166E-02 -.945E-03 -.657E-02 -.255E+02 0.198E+03 -.109E+03 0.365E+02 -.233E+03 0.127E+03 -.111E+02 0.342E+02 -.181E+02 -.166E-02 -.945E-03 0.657E-02 -.255E+02 -.198E+03 -.109E+03 0.365E+02 0.233E+03 0.127E+03 -.111E+02 -.342E+02 -.181E+02 -.166E-02 0.945E-03 0.657E-02 0.255E+02 -.198E+03 0.109E+03 -.365E+02 0.233E+03 -.127E+03 0.111E+02 -.342E+02 0.181E+02 0.166E-02 0.945E-03 -.657E-02 0.383E+02 0.938E+00 -.212E+03 -.497E+02 0.905E+00 0.250E+03 0.114E+02 -.184E+01 -.379E+02 -.173E-02 -.242E-03 0.723E-03 -.383E+02 0.938E+00 0.212E+03 0.497E+02 0.905E+00 -.250E+03 -.114E+02 -.184E+01 0.379E+02 0.173E-02 -.242E-03 -.723E-03 -.383E+02 -.938E+00 0.212E+03 0.497E+02 -.905E+00 -.250E+03 -.114E+02 0.184E+01 0.379E+02 0.173E-02 0.242E-03 -.723E-03 0.383E+02 -.938E+00 -.212E+03 -.497E+02 -.905E+00 0.250E+03 0.114E+02 0.184E+01 -.379E+02 -.173E-02 0.242E-03 0.723E-03 -.251E+03 -.476E+02 -.898E+01 0.292E+03 0.537E+02 0.123E+02 -.407E+02 -.613E+01 -.335E+01 0.199E-02 -.386E-03 0.882E-03 0.251E+03 -.476E+02 0.898E+01 -.292E+03 0.537E+02 -.123E+02 0.407E+02 -.613E+01 0.335E+01 -.199E-02 -.386E-03 -.882E-03 0.251E+03 0.476E+02 0.898E+01 -.292E+03 -.537E+02 -.123E+02 0.407E+02 0.613E+01 0.335E+01 -.199E-02 0.386E-03 -.882E-03 -.251E+03 0.476E+02 -.898E+01 0.292E+03 -.537E+02 0.123E+02 -.407E+02 0.613E+01 -.335E+01 0.199E-02 0.386E-03 0.882E-03 -.265E+03 0.182E+02 0.217E+01 0.311E+03 -.189E+02 -.147E+01 -.467E+02 0.690E+00 -.741E+00 0.207E-02 0.151E-02 -.143E-02 0.265E+03 0.182E+02 -.217E+01 -.311E+03 -.189E+02 0.147E+01 0.467E+02 0.690E+00 0.741E+00 -.207E-02 0.151E-02 0.143E-02 0.265E+03 -.182E+02 -.217E+01 -.311E+03 0.189E+02 0.147E+01 0.467E+02 -.690E+00 0.741E+00 -.207E-02 -.151E-02 0.143E-02 -.265E+03 -.182E+02 0.217E+01 0.311E+03 0.189E+02 -.147E+01 -.467E+02 -.690E+00 -.741E+00 0.207E-02 -.151E-02 -.143E-02 0.325E+01 0.140E-04 -.115E+03 -.159E+02 -.113E-11 0.811E+02 0.126E+02 0.000E+00 0.341E+02 0.605E-02 -.149E-06 -.219E-02 -.325E+01 -.140E-04 0.115E+03 0.159E+02 0.981E-12 -.811E+02 -.126E+02 0.000E+00 -.341E+02 -.605E-02 0.149E-06 0.219E-02 0.376E+01 0.398E-05 -.118E+03 -.968E+01 0.443E-12 0.856E+02 0.590E+01 0.000E+00 0.326E+02 0.156E-03 -.500E-07 0.196E-02 -.376E+01 -.398E-05 0.118E+03 0.968E+01 0.228E-12 -.856E+02 -.590E+01 0.000E+00 -.326E+02 -.156E-03 0.499E-07 -.196E-02 0.221E+02 0.565E+02 0.156E+01 -.257E+02 -.244E+02 -.127E+02 0.363E+01 -.320E+02 0.111E+02 -.806E-03 0.130E-02 0.690E-03 -.221E+02 0.565E+02 -.156E+01 0.257E+02 -.244E+02 0.127E+02 -.363E+01 -.320E+02 -.111E+02 0.805E-03 0.130E-02 -.690E-03 -.221E+02 -.565E+02 -.156E+01 0.257E+02 0.244E+02 0.127E+02 -.363E+01 0.320E+02 -.111E+02 0.806E-03 -.130E-02 -.690E-03 0.221E+02 -.565E+02 0.156E+01 -.257E+02 0.244E+02 -.127E+02 0.363E+01 0.320E+02 0.111E+02 -.805E-03 -.130E-02 0.690E-03 0.164E+02 -.103E+03 0.160E+03 -.505E+02 0.952E+02 -.179E+03 0.341E+02 0.795E+01 0.194E+02 0.360E-02 -.328E-03 -.169E-03 -.164E+02 -.103E+03 -.160E+03 0.505E+02 0.952E+02 0.179E+03 -.341E+02 0.795E+01 -.194E+02 -.360E-02 -.328E-03 0.168E-03 -.164E+02 0.103E+03 -.160E+03 0.505E+02 -.952E+02 0.179E+03 -.341E+02 -.795E+01 -.194E+02 -.360E-02 0.328E-03 0.169E-03 0.164E+02 0.103E+03 0.160E+03 -.505E+02 -.952E+02 -.179E+03 0.341E+02 -.795E+01 0.194E+02 0.360E-02 0.328E-03 -.168E-03 0.232E+02 0.145E+03 0.307E+02 -.580E+02 -.137E+03 -.186E+02 0.348E+02 -.755E+01 -.121E+02 -.695E-02 -.662E-02 0.126E-01 -.232E+02 0.145E+03 -.307E+02 0.580E+02 -.137E+03 0.186E+02 -.348E+02 -.755E+01 0.121E+02 0.695E-02 -.662E-02 -.126E-01 -.232E+02 -.145E+03 -.307E+02 0.580E+02 0.137E+03 0.186E+02 -.348E+02 0.755E+01 0.121E+02 0.695E-02 0.662E-02 -.126E-01 0.232E+02 -.145E+03 0.307E+02 -.580E+02 0.137E+03 -.186E+02 0.348E+02 0.755E+01 -.121E+02 -.695E-02 0.662E-02 0.126E-01 -.182E+02 0.364E+02 -.286E+02 0.390E+02 -.141E+02 0.407E+02 -.208E+02 -.223E+02 -.122E+02 -.254E-03 0.430E-02 -.288E-02 0.182E+02 0.364E+02 0.286E+02 -.390E+02 -.141E+02 -.407E+02 0.208E+02 -.223E+02 0.122E+02 0.254E-03 0.430E-02 0.288E-02 0.182E+02 -.364E+02 0.286E+02 -.390E+02 0.141E+02 -.407E+02 0.208E+02 0.223E+02 0.122E+02 0.254E-03 -.430E-02 0.288E-02 -.182E+02 -.364E+02 -.286E+02 0.390E+02 0.141E+02 0.407E+02 -.208E+02 0.223E+02 -.122E+02 -.254E-03 -.430E-02 -.288E-02 0.296E+02 0.135E-04 -.531E+02 -.582E+02 0.690E-11 0.304E+02 0.285E+02 0.000E+00 0.226E+02 -.727E-03 -.699E-07 0.401E-02 -.296E+02 -.135E-04 0.531E+02 0.582E+02 -.691E-11 -.304E+02 -.285E+02 0.000E+00 -.226E+02 0.727E-03 0.699E-07 -.401E-02 -.699E+02 0.754E-05 -.401E+02 0.778E+02 -.377E-12 0.420E+02 -.783E+01 0.000E+00 -.183E+01 -.250E-03 -.231E-08 -.483E-03 0.699E+02 -.754E-05 0.401E+02 -.778E+02 0.374E-12 -.420E+02 0.783E+01 0.000E+00 0.183E+01 0.250E-03 0.231E-08 0.483E-03 0.368E+02 0.214E-05 -.880E+02 -.413E+02 -.846E-13 0.952E+02 0.447E+01 0.169E-20 -.720E+01 0.163E-03 -.137E-07 -.715E-03 -.368E+02 -.214E-05 0.880E+02 0.413E+02 0.601E-13 -.952E+02 -.447E+01 -.169E-20 0.720E+01 -.163E-03 0.137E-07 0.715E-03 -.545E+02 0.647E-05 -.383E+02 0.614E+02 0.857E-12 0.408E+02 -.694E+01 0.847E-21 -.250E+01 0.285E-03 -.256E-07 0.105E-03 0.545E+02 -.647E-05 0.383E+02 -.614E+02 -.793E-12 -.408E+02 0.694E+01 -.847E-21 0.250E+01 -.285E-03 0.256E-07 -.105E-03 0.457E+02 -.727E-07 -.924E+02 -.506E+02 -.121E-12 0.993E+02 0.493E+01 -.212E-21 -.684E+01 0.114E-03 -.899E-08 -.201E-03 -.457E+02 0.727E-07 0.924E+02 0.506E+02 0.356E-12 -.993E+02 -.493E+01 0.212E-21 0.684E+01 -.114E-03 0.898E-08 0.201E-03 -.364E+02 0.275E+02 -.486E+02 0.408E+02 -.295E+02 0.538E+02 -.442E+01 0.190E+01 -.514E+01 0.760E-04 0.303E-03 0.362E-03 0.364E+02 0.275E+02 0.486E+02 -.408E+02 -.295E+02 -.538E+02 0.442E+01 0.190E+01 0.514E+01 -.761E-04 0.303E-03 -.362E-03 0.364E+02 -.275E+02 0.486E+02 -.408E+02 0.295E+02 -.538E+02 0.442E+01 -.190E+01 0.514E+01 -.760E-04 -.303E-03 -.362E-03 -.364E+02 -.275E+02 -.486E+02 0.408E+02 0.295E+02 0.538E+02 -.442E+01 -.190E+01 -.514E+01 0.761E-04 -.303E-03 0.362E-03 0.424E+02 0.663E+02 0.175E+02 -.469E+02 -.725E+02 -.191E+02 0.447E+01 0.613E+01 0.158E+01 0.149E-03 0.386E-03 0.231E-03 -.424E+02 0.663E+02 -.175E+02 0.469E+02 -.725E+02 0.191E+02 -.447E+01 0.613E+01 -.158E+01 -.149E-03 0.386E-03 -.231E-03 -.424E+02 -.663E+02 -.175E+02 0.469E+02 0.725E+02 0.191E+02 -.447E+01 -.613E+01 -.158E+01 -.149E-03 -.386E-03 -.231E-03 0.424E+02 -.663E+02 0.175E+02 -.469E+02 0.725E+02 -.191E+02 0.447E+01 -.613E+01 0.158E+01 0.149E-03 -.386E-03 0.231E-03 -.627E+02 -.199E+02 0.450E+02 0.697E+02 0.198E+02 -.483E+02 -.699E+01 0.134E+00 0.333E+01 0.724E-03 -.526E-03 0.849E-04 0.627E+02 -.199E+02 -.450E+02 -.697E+02 0.198E+02 0.483E+02 0.699E+01 0.134E+00 -.333E+01 -.724E-03 -.526E-03 -.849E-04 0.627E+02 0.199E+02 -.450E+02 -.697E+02 -.198E+02 0.483E+02 0.699E+01 -.134E+00 -.333E+01 -.724E-03 0.526E-03 -.849E-04 -.627E+02 0.199E+02 0.450E+02 0.697E+02 -.198E+02 -.483E+02 -.699E+01 -.134E+00 0.333E+01 0.724E-03 0.526E-03 0.849E-04 -.165E+02 -.459E+02 -.233E+02 0.175E+02 0.495E+02 0.302E+02 -.982E+00 -.364E+01 -.691E+01 0.480E-03 -.320E-03 0.315E-03 0.165E+02 -.459E+02 0.233E+02 -.175E+02 0.495E+02 -.302E+02 0.982E+00 -.364E+01 0.691E+01 -.480E-03 -.320E-03 -.315E-03 0.165E+02 0.459E+02 0.233E+02 -.175E+02 -.495E+02 -.302E+02 0.982E+00 0.364E+01 0.691E+01 -.480E-03 0.320E-03 -.315E-03 -.165E+02 0.459E+02 -.233E+02 0.175E+02 -.495E+02 0.302E+02 -.982E+00 0.364E+01 -.691E+01 0.480E-03 0.320E-03 0.315E-03 -.348E+02 0.157E+02 0.596E+02 0.381E+02 -.132E+02 -.666E+02 -.330E+01 -.253E+01 0.700E+01 0.682E-03 0.525E-03 -.654E-03 0.348E+02 0.157E+02 -.596E+02 -.381E+02 -.132E+02 0.666E+02 0.330E+01 -.253E+01 -.700E+01 -.682E-03 0.525E-03 0.654E-03 0.348E+02 -.157E+02 -.596E+02 -.381E+02 0.132E+02 0.666E+02 0.330E+01 0.253E+01 -.700E+01 -.682E-03 -.525E-03 0.654E-03 -.348E+02 -.157E+02 0.596E+02 0.381E+02 0.132E+02 -.666E+02 -.330E+01 0.253E+01 0.700E+01 0.682E-03 -.525E-03 -.654E-03 -.450E+02 0.657E+02 -.149E+02 0.498E+02 -.713E+02 0.182E+02 -.479E+01 0.566E+01 -.332E+01 0.172E-03 0.562E-05 0.945E-03 0.450E+02 0.657E+02 0.149E+02 -.498E+02 -.713E+02 -.182E+02 0.479E+01 0.566E+01 0.332E+01 -.172E-03 0.538E-05 -.945E-03 0.450E+02 -.657E+02 0.149E+02 -.498E+02 0.713E+02 -.182E+02 0.479E+01 -.566E+01 0.332E+01 -.172E-03 -.562E-05 -.945E-03 -.450E+02 -.657E+02 -.149E+02 0.498E+02 0.713E+02 0.182E+02 -.479E+01 -.566E+01 -.332E+01 0.172E-03 -.538E-05 0.945E-03 -.102E+01 0.806E+02 -.532E+01 0.156E+01 -.883E+02 0.501E+01 -.572E+00 0.766E+01 0.301E+00 0.318E-04 0.344E-03 -.403E-03 0.102E+01 0.806E+02 0.532E+01 -.156E+01 -.883E+02 -.501E+01 0.572E+00 0.766E+01 -.301E+00 -.318E-04 0.344E-03 0.403E-03 0.102E+01 -.806E+02 0.532E+01 -.156E+01 0.883E+02 -.501E+01 0.572E+00 -.766E+01 -.301E+00 -.318E-04 -.344E-03 0.403E-03 -.102E+01 -.806E+02 -.532E+01 0.156E+01 0.883E+02 0.501E+01 -.572E+00 -.766E+01 0.301E+00 0.318E-04 -.344E-03 -.403E-03 0.431E+02 -.102E+02 0.220E+02 -.495E+02 0.119E+02 -.260E+02 0.646E+01 -.168E+01 0.396E+01 0.508E-04 0.231E-03 -.371E-03 -.431E+02 -.102E+02 -.220E+02 0.495E+02 0.119E+02 0.260E+02 -.646E+01 -.168E+01 -.396E+01 -.508E-04 0.231E-03 0.371E-03 -.431E+02 0.102E+02 -.220E+02 0.495E+02 -.119E+02 0.260E+02 -.646E+01 0.168E+01 -.396E+01 -.508E-04 -.231E-03 0.371E-03 0.431E+02 0.102E+02 0.220E+02 -.495E+02 -.119E+02 -.260E+02 0.646E+01 0.168E+01 0.396E+01 0.508E-04 -.231E-03 -.371E-03 -.590E+02 0.358E-05 0.178E+02 0.659E+02 0.121E-11 -.205E+02 -.691E+01 -.169E-20 0.264E+01 0.911E-03 0.378E-08 0.668E-04 0.590E+02 -.358E-05 -.178E+02 -.659E+02 -.122E-11 0.205E+02 0.691E+01 0.169E-20 -.264E+01 -.911E-03 -.378E-08 -.668E-04 0.122E+02 0.149E-05 -.803E+02 -.125E+02 0.611E-12 0.884E+02 0.323E+00 0.424E-21 -.811E+01 0.386E-03 0.825E-08 0.587E-03 -.122E+02 -.149E-05 0.803E+02 0.125E+02 -.669E-12 -.884E+02 -.323E+00 -.424E-21 0.811E+01 -.386E-03 -.825E-08 -.587E-03 ----------------------------------------------------------------------------------------------- -.392E-10 -.325E-10 0.163E-09 -.323E-12 -.128E-12 0.327E-12 0.000E+00 -.222E-15 0.711E-14 0.113E-10 0.154E-10 -.174E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35768 0.00000 3.87026 0.014641 0.000000 -0.003773 5.50091 0.00000 5.51112 -0.014641 0.000000 0.003773 2.98731 0.00000 8.95201 -0.005892 0.000000 -0.004704 15.87128 0.00000 0.42937 0.005892 0.000000 0.004704 22.84117 4.92933 7.87010 -0.006304 0.002954 -0.007224 15.72592 4.92933 1.42982 0.006304 0.002954 0.007224 5.87167 3.08400 1.47055 0.006304 -0.002954 0.007224 12.98692 3.08400 7.91083 -0.006304 -0.002954 -0.007224 9.42930 0.00000 4.69069 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50217 4.00667 4.71106 -0.000000 0.000000 0.000000 14.35642 4.00667 4.67033 -0.000000 0.000000 0.000000 19.52197 3.99561 2.20857 -0.027802 -0.001766 0.003619 19.04511 3.99561 7.09135 0.027802 -0.001766 -0.003619 9.19086 4.01773 7.13208 0.027802 0.001766 -0.003619 9.66773 4.01773 2.24930 -0.027802 0.001766 0.003619 21.16129 5.30221 4.81787 0.025377 -0.031191 0.045707 17.40579 5.30221 4.48205 -0.025377 -0.031191 -0.045707 7.55155 2.71113 4.52278 -0.025377 0.031191 -0.045707 11.30704 2.71113 4.85860 0.025377 0.031191 0.045707 16.92168 2.72800 9.24883 -0.038163 0.049960 -0.027302 21.64541 2.72800 0.05109 0.038163 0.049960 0.027302 11.79116 5.28534 0.09182 0.038163 -0.049960 0.027302 7.06743 5.28534 9.28956 -0.038163 -0.049960 -0.027302 3.76361 0.00000 2.72025 -0.004151 0.000000 -0.003671 15.09498 0.00000 6.66114 0.004151 0.000000 0.003671 2.18983 0.00000 5.95746 -0.030767 0.000000 -0.007583 16.66876 0.00000 3.42392 0.030767 0.000000 0.007583 23.19979 6.24292 1.14923 0.010403 -0.001891 0.007985 15.36729 6.24292 8.15070 -0.010403 -0.001891 -0.007985 5.51304 1.77042 8.19143 -0.010403 0.001891 -0.007985 13.34555 1.77042 1.18996 0.010403 0.001891 0.007985 20.31794 3.83934 8.64648 -0.005940 -0.024951 0.007947 18.24915 3.83934 0.65345 0.005940 -0.024951 -0.007947 8.39490 4.17400 0.69418 0.005940 0.024951 -0.007947 10.46369 4.17400 8.68721 -0.005940 0.024951 0.007947 20.72707 4.16785 3.96208 -0.027025 -0.014246 -0.044803 17.84002 4.16785 5.33785 0.027025 -0.014246 0.044803 7.98577 3.84549 5.37858 0.027025 0.014246 0.044803 10.87282 3.84549 4.00280 -0.027025 0.014246 -0.044803 20.59188 5.15655 6.16821 -0.006703 0.020210 0.019085 17.97521 5.15655 3.13172 0.006703 0.020210 -0.019085 8.12096 2.85679 3.17245 0.006703 -0.020210 -0.019085 10.73763 2.85679 6.20894 -0.006703 -0.020210 0.019085 20.72300 6.59637 4.19437 0.006655 0.017005 -0.026422 17.84409 6.59637 5.10556 -0.006655 0.017005 0.026422 7.98984 1.41696 5.14629 -0.006655 -0.017005 0.026422 10.86875 1.41696 4.23510 0.006655 -0.017005 -0.026422 20.28726 1.42951 8.98201 -0.000460 -0.001392 -0.009404 18.27982 1.42951 0.31792 0.000460 -0.001392 0.009404 8.42558 6.58382 0.35865 0.000460 0.001392 0.009404 10.43301 6.58382 9.02274 -0.000460 0.001392 -0.009404 21.12849 2.95804 1.44047 -0.014330 -0.003205 0.010763 17.43860 2.95804 7.85945 0.014330 -0.003205 -0.010763 7.58435 5.05529 7.90018 0.014330 0.003205 -0.010763 11.27424 5.05529 1.48120 -0.014330 0.003205 0.010763 22.64796 5.35926 4.90295 -0.005394 0.012891 -0.012574 15.91912 5.35926 4.39697 0.005394 0.012891 0.012574 6.06488 2.65408 4.43770 0.005394 -0.012891 0.012574 12.79371 2.65408 4.94368 -0.005394 -0.012891 -0.012574 3.41060 2.69942 0.14817 -0.041564 -0.009025 -0.016609 15.44799 2.69942 9.23321 0.041564 -0.009025 0.016609 25.30224 5.31391 9.19248 0.041564 0.009025 0.016609 13.26485 5.31391 0.10744 -0.041564 0.009025 -0.016609 0.61323 0.00000 2.00134 -0.019169 0.000000 -0.024905 18.24536 0.00000 7.38004 0.019169 0.000000 0.024905 9.98097 0.00000 6.65012 -0.014091 0.000000 -0.016941 8.87762 0.00000 2.73127 0.014091 0.000000 0.016941 3.64262 2.74408 6.11315 -0.002877 0.012434 -0.012523 15.21597 2.74408 3.26823 0.002877 0.012434 0.012523 25.07022 5.26925 3.22750 0.002877 -0.012434 0.012523 13.49686 5.26925 6.07242 -0.002877 -0.012434 -0.012523 20.23229 5.82833 1.57457 0.005866 0.007383 -0.032398 18.33479 5.82833 7.72535 -0.005866 0.007383 0.032398 8.48055 2.18500 7.76608 -0.005866 -0.007383 0.032398 10.37804 2.18500 1.61530 0.005866 -0.007383 -0.032398 19.81319 2.37227 6.04926 0.001812 -0.016742 0.018684 18.75389 2.37227 3.25067 -0.001812 -0.016742 -0.018684 8.89964 5.64107 3.29140 -0.001812 0.016742 -0.018684 9.95895 5.64107 6.08999 0.001812 0.016742 0.018684 3.58701 3.01012 3.18838 -0.014948 0.006752 0.009323 15.27158 3.01012 6.19301 0.014948 0.006752 -0.009323 25.12583 5.00322 6.15228 0.014948 -0.006752 -0.009323 13.44126 5.00322 3.14765 -0.014948 -0.006752 0.009323 12.32960 0.00000 7.80075 -0.017451 0.000000 0.035564 6.52899 0.00000 1.58064 0.017451 0.000000 -0.035564 1.56537 0.00000 2.24347 -0.004802 0.000000 0.015919 17.29322 0.00000 7.13792 0.004802 0.000000 -0.015919 0.11390 0.00000 2.83373 -0.026331 0.000000 -0.007125 18.74469 0.00000 6.54765 0.026331 0.000000 0.007125 10.91514 0.00000 7.00339 0.005770 0.000000 0.005592 7.94345 0.00000 2.37800 -0.005770 0.000000 -0.005592 9.41702 0.00000 7.44188 0.007440 0.000000 -0.002359 9.44157 0.00000 1.93950 -0.007440 0.000000 0.002359 4.26870 2.45051 6.84435 0.004340 -0.017819 0.020939 14.58989 2.45051 2.53704 -0.004340 -0.017819 -0.020939 24.44414 5.56283 2.49631 -0.004340 0.017819 -0.020939 14.12294 5.56283 6.80362 0.004340 0.017819 0.020939 3.08442 1.95081 5.92049 -0.009846 -0.007807 -0.001311 15.77417 1.95081 3.46090 0.009846 -0.007807 0.001311 25.62842 6.06253 3.42017 0.009846 0.007807 0.001311 12.93867 6.06253 5.87976 -0.009846 0.007807 -0.001311 21.13758 5.81508 1.17191 -0.017910 -0.026696 -0.010951 17.42951 5.81508 8.12801 0.017910 -0.026696 0.010951 7.57526 2.19826 8.16874 0.017910 0.026696 0.010951 11.28333 2.19826 1.21264 -0.017910 0.026696 -0.010951 20.37773 6.28203 2.43979 0.004527 -0.012712 0.003639 18.18936 6.28203 6.86013 -0.004527 -0.012712 -0.003639 8.33511 1.73131 6.90086 -0.004527 0.012712 -0.003639 10.52348 1.73131 2.48052 0.004527 0.012712 0.003639 20.23150 2.66781 5.21086 0.036889 -0.002751 -0.012621 18.33559 2.66781 4.08906 -0.036889 -0.002751 0.012621 8.48134 5.34552 4.12979 -0.036889 0.002751 0.012621 10.37725 5.34552 5.25159 0.036889 0.002751 -0.012621 20.40944 1.69539 6.43586 -0.007701 -0.006681 -0.018041 18.15764 1.69539 2.86406 0.007701 -0.006681 0.018041 8.30339 6.31794 2.90479 0.007701 0.006681 0.018041 10.55520 6.31794 6.47659 -0.007701 0.006681 -0.018041 3.65291 2.02354 3.14393 -0.001504 -0.014576 -0.001977 15.20568 2.02354 6.23746 0.001504 -0.014576 0.001977 25.05993 5.98980 6.19673 0.001504 0.014576 0.001977 13.50716 5.98980 3.10320 -0.001504 0.014576 -0.001977 22.46733 3.21252 2.59918 0.022351 -0.007639 0.021420 16.09975 3.21252 6.70074 -0.022351 -0.007639 -0.021420 6.24550 4.80081 6.74147 -0.022351 0.007639 -0.021420 12.61309 4.80081 2.63991 0.022351 0.007639 0.021420 13.26980 0.00000 7.47594 0.003605 0.000000 0.019232 5.58879 0.00000 1.90544 -0.003605 0.000000 -0.019232 12.32171 0.00000 8.78206 -0.023435 0.000000 0.011180 6.53688 0.00000 0.59932 0.023435 0.000000 -0.011180 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2939917247 eV energy without entropy= -689.2939917247 energy(sigma->0) = -689.29399172 d Force = 0.1271603E-02[-0.639E-03, 0.318E-02] d Energy = 0.2100509E-02-0.829E-03 d Force = 0.7956470E+01[ 0.795E+01, 0.796E+01] d Ewald = 0.1159860E+02-0.364E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2533980E-02 (-0.3447274E-01) number of electron 560.0000016 magnetization augmentation part 35.1276968 magnetization free energy = -0.676714096131E+03 energy without entropy= -0.676714096131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6339602E-03 (-0.8139092E-03) number of electron 560.0000016 magnetization augmentation part 35.1234118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9501 0.9501 free energy = -0.676714730091E+03 energy without entropy= -0.676714730091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5353687E-04 (-0.1846408E-04) number of electron 560.0000016 magnetization augmentation part 35.1227282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4538 1.0866 1.8210 free energy = -0.676714676554E+03 energy without entropy= -0.676714676554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1512011E-04 (-0.1267689E-04) number of electron 560.0000016 magnetization augmentation part 35.1232329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3995 2.2401 0.9792 0.9792 free energy = -0.676714661434E+03 energy without entropy= -0.676714661434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.1735505E-05 (-0.2154835E-05) number of electron 560.0000016 magnetization augmentation part 35.1232329 magnetization free energy = -0.676714659699E+03 energy without entropy= -0.676714659699E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3755 2 -35.3755 3 -34.8678 4 -34.8678 5 -34.8182 6 -34.8182 7 -34.8182 8 -34.8182 9 -39.0059 10 -38.7965 11 -38.9089 12 -38.9089 13 -38.8650 14 -38.8650 15 -38.8650 16 -38.8650 17 -95.1118 18 -95.1118 19 -95.1118 20 -95.1118 21 -94.6239 22 -94.6239 23 -94.6239 24 -94.6239 25 -93.8049 26 -93.8049 27 -93.4527 28 -93.4527 29 -93.1380 30 -93.1380 31 -93.1380 32 -93.1380 33 -74.2266 34 -74.2266 35 -74.2266 36 -74.2266 37 -74.6645 38 -74.6645 39 -74.6645 40 -74.6645 41 -74.5541 42 -74.5541 43 -74.5541 44 -74.5541 45 -74.8103 46 -74.8103 47 -74.8103 48 -74.8103 49 -74.2583 50 -74.2583 51 -74.2583 52 -74.2583 53 -74.3185 54 -74.3185 55 -74.3185 56 -74.3185 57 -74.6905 58 -74.6905 59 -74.6905 60 -74.6905 61 -73.9745 62 -73.9745 63 -73.9745 64 -73.9745 65 -74.9715 66 -74.9715 67 -74.7976 68 -74.7976 69 -75.0649 70 -75.0649 71 -75.0649 72 -75.0649 73 -74.6703 74 -74.6704 75 -74.6703 76 -74.6704 77 -75.1660 78 -75.1660 79 -75.1660 80 -75.1660 81 -74.9431 82 -74.9431 83 -74.9431 84 -74.9431 85 -75.0466 86 -75.0466 87 -38.4962 88 -38.4962 89 -38.9281 90 -38.9281 91 -37.9550 92 -37.9550 93 -38.8482 94 -38.8482 95 -38.1617 96 -38.1616 97 -38.1617 98 -38.1616 99 -38.5983 100 -38.5983 101 -38.5983 102 -38.5983 103 -38.0222 104 -38.0222 105 -38.0222 106 -38.0222 107 -38.3241 108 -38.3242 109 -38.3241 110 -38.3242 111 -38.7346 112 -38.7345 113 -38.7346 114 -38.7345 115 -38.7283 116 -38.7283 117 -38.7283 118 -38.7283 119 -38.4464 120 -38.4464 121 -38.4464 122 -38.4464 123 -38.1829 124 -38.1829 125 -38.1829 126 -38.1829 127 -38.4922 128 -38.4922 129 -38.7316 130 -38.7316 E-fermi : -0.0669 XC(G=0): -8.6398 alpha+bet : -7.8853 Fermi energy: -0.0669139026 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0977 2.00000 2 -28.0977 2.00000 3 -27.6140 2.00000 4 -27.6138 2.00000 5 -27.5578 2.00000 6 -27.5577 2.00000 7 -27.5510 2.00000 8 -27.5510 2.00000 9 -23.5676 2.00000 10 -23.5577 2.00000 11 -23.4942 2.00000 12 -23.4907 2.00000 13 -23.0582 2.00000 14 -23.0530 2.00000 15 -23.0022 2.00000 16 -22.9975 2.00000 17 -19.9670 2.00000 18 -19.9496 2.00000 19 -19.8616 2.00000 20 -19.8489 2.00000 21 -19.8055 2.00000 22 -19.7989 2.00000 23 -19.7967 2.00000 24 -19.7781 2.00000 25 -19.6759 2.00000 26 -19.6736 2.00000 27 -19.6482 2.00000 28 -19.6409 2.00000 29 -19.6318 2.00000 30 -19.6159 2.00000 31 -19.5841 2.00000 32 -19.5832 2.00000 33 -19.5640 2.00000 34 -19.5591 2.00000 35 -19.5408 2.00000 36 -19.5037 2.00000 37 -19.3726 2.00000 38 -19.3537 2.00000 39 -19.3280 2.00000 40 -19.3131 2.00000 41 -19.3048 2.00000 42 -19.3008 2.00000 43 -19.2514 2.00000 44 -19.2412 2.00000 45 -19.2343 2.00000 46 -19.2270 2.00000 47 -19.1969 2.00000 48 -19.1952 2.00000 49 -19.1478 2.00000 50 -19.1356 2.00000 51 -18.9159 2.00000 52 -18.8717 2.00000 53 -18.8553 2.00000 54 -18.8371 2.00000 55 -18.8269 2.00000 56 -18.8111 2.00000 57 -18.7905 2.00000 58 -18.7891 2.00000 59 -18.7524 2.00000 60 -18.7426 2.00000 61 -18.7025 2.00000 62 -18.6877 2.00000 63 -13.4809 2.00000 64 -13.4797 2.00000 65 -13.0590 2.00000 66 -13.0575 2.00000 67 -12.9114 2.00000 68 -12.9085 2.00000 69 -12.7705 2.00000 70 -12.7679 2.00000 71 -11.6157 2.00000 72 -11.6154 2.00000 73 -11.5995 2.00000 74 -11.5972 2.00000 75 -11.5640 2.00000 76 -11.5638 2.00000 77 -11.1712 2.00000 78 -11.1626 2.00000 79 -11.1528 2.00000 80 -11.1440 2.00000 81 -11.1316 2.00000 82 -11.1290 2.00000 83 -11.1226 2.00000 84 -11.1125 2.00000 85 -11.1018 2.00000 86 -11.0970 2.00000 87 -11.0789 2.00000 88 -11.0749 2.00000 89 -11.0524 2.00000 90 -11.0497 2.00000 91 -11.0493 2.00000 92 -11.0474 2.00000 93 -11.0375 2.00000 94 -11.0363 2.00000 95 -9.5895 2.00000 96 -9.4021 2.00000 97 -9.3540 2.00000 98 -9.1781 2.00000 99 -8.9934 2.00000 100 -8.7577 2.00000 101 -8.7514 2.00000 102 -8.6281 2.00000 103 -8.0988 2.00000 104 -8.0163 2.00000 105 -7.7818 2.00000 106 -7.7751 2.00000 107 -7.7519 2.00000 108 -7.7459 2.00000 109 -7.6768 2.00000 110 -7.6623 2.00000 111 -7.5554 2.00000 112 -7.5498 2.00000 113 -7.5293 2.00000 114 -7.4863 2.00000 115 -7.4856 2.00000 116 -7.4510 2.00000 117 -7.4393 2.00000 118 -7.4198 2.00000 119 -7.3980 2.00000 120 -7.2887 2.00000 121 -7.2825 2.00000 122 -7.2434 2.00000 123 -7.1580 2.00000 124 -7.1241 2.00000 125 -7.0606 2.00000 126 -7.0128 2.00000 127 -6.9887 2.00000 128 -6.8393 2.00000 129 -6.8384 2.00000 130 -6.7379 2.00000 131 -6.6894 2.00000 132 -6.6844 2.00000 133 -6.6692 2.00000 134 -6.6190 2.00000 135 -6.5696 2.00000 136 -6.5576 2.00000 137 -6.4222 2.00000 138 -6.3610 2.00000 139 -6.2779 2.00000 140 -6.2618 2.00000 141 -6.2376 2.00000 142 -6.1268 2.00000 143 -6.1161 2.00000 144 -6.1086 2.00000 145 -5.9089 2.00000 146 -5.8992 2.00000 147 -5.7274 2.00000 148 -5.6861 2.00000 149 -5.4366 2.00000 150 -5.3943 2.00000 151 -5.2368 2.00000 152 -5.2090 2.00000 153 -5.0260 2.00000 154 -4.9459 2.00000 155 -4.9362 2.00000 156 -4.7990 2.00000 157 -4.7838 2.00000 158 -4.7519 2.00000 159 -4.6552 2.00000 160 -4.6365 2.00000 161 -4.6054 2.00000 162 -4.5521 2.00000 163 -4.5168 2.00000 164 -4.4921 2.00000 165 -4.3710 2.00000 166 -4.3548 2.00000 167 -4.1778 2.00000 168 -4.1583 2.00000 169 -3.9117 2.00000 170 -3.8065 2.00000 171 -3.8008 2.00000 172 -3.7848 2.00000 173 -3.7049 2.00000 174 -3.6755 2.00000 175 -3.6148 2.00000 176 -3.5681 2.00000 177 -3.4980 2.00000 178 -3.4667 2.00000 179 -3.4601 2.00000 180 -3.3972 2.00000 181 -3.3350 2.00000 182 -3.2858 2.00000 183 -3.2663 2.00000 184 -3.2496 2.00000 185 -3.2330 2.00000 186 -3.2309 2.00000 187 -3.1828 2.00000 188 -3.1735 2.00000 189 -3.1083 2.00000 190 -3.1042 2.00000 191 -3.1007 2.00000 192 -3.0215 2.00000 193 -2.9636 2.00000 194 -2.9605 2.00000 195 -2.8960 2.00000 196 -2.8608 2.00000 197 -2.8424 2.00000 198 -2.8260 2.00000 199 -2.7855 2.00000 200 -2.7476 2.00000 201 -2.7471 2.00000 202 -2.7240 2.00000 203 -2.5648 2.00000 204 -2.5237 2.00000 205 -2.5233 2.00000 206 -2.4904 2.00000 207 -2.4881 2.00000 208 -2.4767 2.00000 209 -2.3870 2.00000 210 -2.3533 2.00000 211 -2.3365 2.00000 212 -2.3233 2.00000 213 -2.2876 2.00000 214 -2.2758 2.00000 215 -2.2509 2.00000 216 -2.2242 2.00000 217 -2.1632 2.00000 218 -2.1325 2.00000 219 -2.0193 2.00000 220 -1.9753 2.00000 221 -1.9432 2.00000 222 -1.9389 2.00000 223 -1.8525 2.00000 224 -1.8237 2.00000 225 -1.8025 2.00000 226 -1.7984 2.00000 227 -1.7644 2.00000 228 -1.6882 2.00000 229 -1.6429 2.00000 230 -1.6423 2.00000 231 -1.5980 2.00000 232 -1.5748 2.00000 233 -1.5552 2.00000 234 -1.5491 2.00000 235 -1.4329 2.00000 236 -1.4123 2.00000 237 -1.3889 2.00000 238 -1.3519 2.00000 239 -1.3384 2.00000 240 -1.3348 2.00000 241 -1.2977 2.00000 242 -1.2974 2.00000 243 -1.2935 2.00000 244 -1.2774 2.00000 245 -1.2511 2.00000 246 -1.2210 2.00000 247 -1.1954 2.00000 248 -1.1923 2.00000 249 -1.1537 2.00000 250 -1.1459 2.00000 251 -1.1085 2.00000 252 -1.0712 2.00000 253 -1.0646 2.00000 254 -1.0474 2.00000 255 -1.0398 2.00000 256 -0.9849 2.00000 257 -0.9775 2.00000 258 -0.9428 2.00000 259 -0.9132 2.00000 260 -0.9129 2.00000 261 -0.9012 2.00000 262 -0.8952 2.00000 263 -0.8813 2.00000 264 -0.8596 2.00000 265 -0.8577 2.00000 266 -0.8452 2.00000 267 -0.7898 2.00000 268 -0.7479 2.00000 269 -0.7075 2.00000 270 -0.6767 2.00000 271 -0.6587 2.00000 272 -0.6463 2.00000 273 -0.6297 2.00000 274 -0.6226 2.00000 275 -0.5793 2.00000 276 -0.5596 2.00000 277 -0.4890 2.00000 278 -0.4812 2.00000 279 -0.3784 2.00000 280 -0.3450 2.00000 281 4.6434 0.00000 282 5.7699 0.00000 283 5.9308 0.00000 284 6.3607 0.00000 285 6.3755 0.00000 286 6.5413 0.00000 287 6.5445 0.00000 288 6.6683 0.00000 289 6.8340 0.00000 290 6.8814 0.00000 291 7.1140 0.00000 292 7.1330 0.00000 293 7.1680 0.00000 294 7.2215 0.00000 295 7.2775 0.00000 296 7.3356 0.00000 297 7.3371 0.00000 298 7.3734 0.00000 299 7.6607 0.00000 300 7.6945 0.00000 301 7.7215 0.00000 302 7.7251 0.00000 303 7.7268 0.00000 304 7.7676 0.00000 305 7.7727 0.00000 306 7.8436 0.00000 307 7.8762 0.00000 308 7.8918 0.00000 309 7.9022 0.00000 310 7.9338 0.00000 311 7.9617 0.00000 312 7.9683 0.00000 313 7.9949 0.00000 314 8.0292 0.00000 315 8.0964 0.00000 316 8.0980 0.00000 317 8.1135 0.00000 318 8.1646 0.00000 319 8.1786 0.00000 320 8.1903 0.00000 321 8.2425 0.00000 322 8.2706 0.00000 323 8.3059 0.00000 324 8.4000 0.00000 325 8.4207 0.00000 326 8.4229 0.00000 327 8.4304 0.00000 328 8.4309 0.00000 329 8.5342 0.00000 330 8.5350 0.00000 331 8.6292 0.00000 332 8.6295 0.00000 333 8.6493 0.00000 334 8.6844 0.00000 335 8.7147 0.00000 336 8.7644 0.00000 337 8.8139 0.00000 338 8.8328 0.00000 339 8.9010 0.00000 340 8.9157 0.00000 341 8.9219 0.00000 342 8.9411 0.00000 343 8.9847 0.00000 344 9.0150 0.00000 345 9.0361 0.00000 346 9.0980 0.00000 347 9.1256 0.00000 348 9.1279 0.00000 349 9.1640 0.00000 350 9.1955 0.00000 351 9.2012 0.00000 352 9.2505 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0977 2.00000 2 -28.0977 2.00000 3 -27.6139 2.00000 4 -27.6139 2.00000 5 -27.5577 2.00000 6 -27.5577 2.00000 7 -27.5510 2.00000 8 -27.5510 2.00000 9 -23.5668 2.00000 10 -23.5585 2.00000 11 -23.4950 2.00000 12 -23.4898 2.00000 13 -23.0588 2.00000 14 -23.0524 2.00000 15 -23.0015 2.00000 16 -22.9982 2.00000 17 -19.9641 2.00000 18 -19.9530 2.00000 19 -19.8599 2.00000 20 -19.8473 2.00000 21 -19.8079 2.00000 22 -19.7990 2.00000 23 -19.7965 2.00000 24 -19.7795 2.00000 25 -19.6744 2.00000 26 -19.6736 2.00000 27 -19.6475 2.00000 28 -19.6378 2.00000 29 -19.6361 2.00000 30 -19.6130 2.00000 31 -19.5915 2.00000 32 -19.5838 2.00000 33 -19.5610 2.00000 34 -19.5577 2.00000 35 -19.5412 2.00000 36 -19.5029 2.00000 37 -19.3714 2.00000 38 -19.3548 2.00000 39 -19.3284 2.00000 40 -19.3089 2.00000 41 -19.3065 2.00000 42 -19.3026 2.00000 43 -19.2464 2.00000 44 -19.2428 2.00000 45 -19.2394 2.00000 46 -19.2277 2.00000 47 -19.1985 2.00000 48 -19.1903 2.00000 49 -19.1447 2.00000 50 -19.1394 2.00000 51 -18.9159 2.00000 52 -18.8721 2.00000 53 -18.8553 2.00000 54 -18.8376 2.00000 55 -18.8271 2.00000 56 -18.8103 2.00000 57 -18.7904 2.00000 58 -18.7884 2.00000 59 -18.7528 2.00000 60 -18.7426 2.00000 61 -18.7027 2.00000 62 -18.6876 2.00000 63 -13.4805 2.00000 64 -13.4801 2.00000 65 -13.0593 2.00000 66 -13.0571 2.00000 67 -12.9103 2.00000 68 -12.9097 2.00000 69 -12.7693 2.00000 70 -12.7688 2.00000 71 -11.6160 2.00000 72 -11.6155 2.00000 73 -11.5987 2.00000 74 -11.5979 2.00000 75 -11.5639 2.00000 76 -11.5638 2.00000 77 -11.1679 2.00000 78 -11.1678 2.00000 79 -11.1492 2.00000 80 -11.1487 2.00000 81 -11.1263 2.00000 82 -11.1256 2.00000 83 -11.1224 2.00000 84 -11.1213 2.00000 85 -11.0981 2.00000 86 -11.0978 2.00000 87 -11.0770 2.00000 88 -11.0770 2.00000 89 -11.0518 2.00000 90 -11.0515 2.00000 91 -11.0483 2.00000 92 -11.0482 2.00000 93 -11.0368 2.00000 94 -11.0368 2.00000 95 -9.5832 2.00000 96 -9.4124 2.00000 97 -9.3486 2.00000 98 -9.1922 2.00000 99 -8.9550 2.00000 100 -8.8008 2.00000 101 -8.7423 2.00000 102 -8.6217 2.00000 103 -8.0726 2.00000 104 -8.0452 2.00000 105 -7.7931 2.00000 106 -7.7784 2.00000 107 -7.7411 2.00000 108 -7.7212 2.00000 109 -7.6892 2.00000 110 -7.6256 2.00000 111 -7.6100 2.00000 112 -7.5504 2.00000 113 -7.5210 2.00000 114 -7.5124 2.00000 115 -7.4832 2.00000 116 -7.4250 2.00000 117 -7.4135 2.00000 118 -7.4126 2.00000 119 -7.3869 2.00000 120 -7.3358 2.00000 121 -7.2679 2.00000 122 -7.2128 2.00000 123 -7.1738 2.00000 124 -7.1422 2.00000 125 -7.0451 2.00000 126 -7.0140 2.00000 127 -6.9724 2.00000 128 -6.9648 2.00000 129 -6.7852 2.00000 130 -6.7316 2.00000 131 -6.6775 2.00000 132 -6.6730 2.00000 133 -6.6537 2.00000 134 -6.6088 2.00000 135 -6.5677 2.00000 136 -6.5546 2.00000 137 -6.4448 2.00000 138 -6.3560 2.00000 139 -6.2847 2.00000 140 -6.2522 2.00000 141 -6.2487 2.00000 142 -6.1303 2.00000 143 -6.1118 2.00000 144 -6.1093 2.00000 145 -5.9175 2.00000 146 -5.8912 2.00000 147 -5.7188 2.00000 148 -5.6932 2.00000 149 -5.4225 2.00000 150 -5.4032 2.00000 151 -5.2610 2.00000 152 -5.2071 2.00000 153 -5.0035 2.00000 154 -4.9831 2.00000 155 -4.8585 2.00000 156 -4.8185 2.00000 157 -4.7477 2.00000 158 -4.7235 2.00000 159 -4.7059 2.00000 160 -4.6551 2.00000 161 -4.6287 2.00000 162 -4.5495 2.00000 163 -4.4960 2.00000 164 -4.4937 2.00000 165 -4.3800 2.00000 166 -4.3673 2.00000 167 -4.1858 2.00000 168 -4.1534 2.00000 169 -3.9254 2.00000 170 -3.8161 2.00000 171 -3.7915 2.00000 172 -3.7702 2.00000 173 -3.6979 2.00000 174 -3.6836 2.00000 175 -3.6191 2.00000 176 -3.5905 2.00000 177 -3.4809 2.00000 178 -3.4791 2.00000 179 -3.4587 2.00000 180 -3.4135 2.00000 181 -3.3313 2.00000 182 -3.2865 2.00000 183 -3.2613 2.00000 184 -3.2482 2.00000 185 -3.2036 2.00000 186 -3.2007 2.00000 187 -3.1780 2.00000 188 -3.1530 2.00000 189 -3.1522 2.00000 190 -3.1077 2.00000 191 -3.0836 2.00000 192 -3.0206 2.00000 193 -2.9749 2.00000 194 -2.9533 2.00000 195 -2.9384 2.00000 196 -2.8667 2.00000 197 -2.8474 2.00000 198 -2.7951 2.00000 199 -2.7599 2.00000 200 -2.7596 2.00000 201 -2.7560 2.00000 202 -2.7074 2.00000 203 -2.5370 2.00000 204 -2.5268 2.00000 205 -2.5181 2.00000 206 -2.5080 2.00000 207 -2.4870 2.00000 208 -2.4856 2.00000 209 -2.3984 2.00000 210 -2.3545 2.00000 211 -2.3280 2.00000 212 -2.3240 2.00000 213 -2.2812 2.00000 214 -2.2692 2.00000 215 -2.2548 2.00000 216 -2.2310 2.00000 217 -2.1552 2.00000 218 -2.1394 2.00000 219 -2.0058 2.00000 220 -1.9929 2.00000 221 -1.9753 2.00000 222 -1.9459 2.00000 223 -1.8405 2.00000 224 -1.8222 2.00000 225 -1.8053 2.00000 226 -1.7763 2.00000 227 -1.7577 2.00000 228 -1.6996 2.00000 229 -1.6498 2.00000 230 -1.6466 2.00000 231 -1.5842 2.00000 232 -1.5766 2.00000 233 -1.5645 2.00000 234 -1.5158 2.00000 235 -1.4633 2.00000 236 -1.3950 2.00000 237 -1.3845 2.00000 238 -1.3703 2.00000 239 -1.3384 2.00000 240 -1.3207 2.00000 241 -1.3127 2.00000 242 -1.3023 2.00000 243 -1.2867 2.00000 244 -1.2570 2.00000 245 -1.2495 2.00000 246 -1.2486 2.00000 247 -1.1838 2.00000 248 -1.1741 2.00000 249 -1.1713 2.00000 250 -1.1265 2.00000 251 -1.0942 2.00000 252 -1.0925 2.00000 253 -1.0825 2.00000 254 -1.0583 2.00000 255 -1.0411 2.00000 256 -0.9810 2.00000 257 -0.9669 2.00000 258 -0.9442 2.00000 259 -0.9431 2.00000 260 -0.9178 2.00000 261 -0.9150 2.00000 262 -0.8887 2.00000 263 -0.8715 2.00000 264 -0.8672 2.00000 265 -0.8222 2.00000 266 -0.8176 2.00000 267 -0.7981 2.00000 268 -0.7402 2.00000 269 -0.6991 2.00000 270 -0.6762 2.00000 271 -0.6669 2.00000 272 -0.6507 2.00000 273 -0.6401 2.00000 274 -0.6291 2.00000 275 -0.5768 2.00000 276 -0.5694 2.00000 277 -0.5315 2.00000 278 -0.4119 2.00000 279 -0.3895 2.00000 280 -0.3673 2.00000 281 5.0198 0.00000 282 5.1305 0.00000 283 6.0917 0.00000 284 6.1299 0.00000 285 6.4769 0.00000 286 6.5406 0.00000 287 6.5516 0.00000 288 6.7507 0.00000 289 6.9314 0.00000 290 7.0785 0.00000 291 7.0954 0.00000 292 7.1151 0.00000 293 7.2331 0.00000 294 7.2471 0.00000 295 7.3024 0.00000 296 7.3778 0.00000 297 7.3956 0.00000 298 7.5341 0.00000 299 7.5358 0.00000 300 7.5581 0.00000 301 7.6186 0.00000 302 7.6807 0.00000 303 7.7286 0.00000 304 7.7388 0.00000 305 7.7924 0.00000 306 7.7955 0.00000 307 7.8470 0.00000 308 7.8790 0.00000 309 7.8959 0.00000 310 7.9132 0.00000 311 7.9550 0.00000 312 7.9565 0.00000 313 8.0226 0.00000 314 8.0305 0.00000 315 8.0595 0.00000 316 8.0752 0.00000 317 8.1473 0.00000 318 8.1884 0.00000 319 8.2047 0.00000 320 8.2438 0.00000 321 8.2585 0.00000 322 8.2613 0.00000 323 8.3319 0.00000 324 8.3524 0.00000 325 8.3736 0.00000 326 8.3988 0.00000 327 8.4116 0.00000 328 8.4324 0.00000 329 8.4985 0.00000 330 8.5314 0.00000 331 8.5719 0.00000 332 8.5746 0.00000 333 8.6475 0.00000 334 8.7304 0.00000 335 8.7343 0.00000 336 8.8208 0.00000 337 8.8231 0.00000 338 8.8362 0.00000 339 8.8640 0.00000 340 8.9252 0.00000 341 8.9472 0.00000 342 8.9508 0.00000 343 8.9736 0.00000 344 8.9899 0.00000 345 9.0317 0.00000 346 9.0564 0.00000 347 9.1385 0.00000 348 9.1547 0.00000 349 9.1879 0.00000 350 9.2128 0.00000 351 9.2299 0.00000 352 9.2469 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0977 2.00000 2 -28.0977 2.00000 3 -27.6140 2.00000 4 -27.6139 2.00000 5 -27.5578 2.00000 6 -27.5577 2.00000 7 -27.5510 2.00000 8 -27.5510 2.00000 9 -23.5661 2.00000 10 -23.5593 2.00000 11 -23.4959 2.00000 12 -23.4890 2.00000 13 -23.0594 2.00000 14 -23.0519 2.00000 15 -23.0010 2.00000 16 -22.9988 2.00000 17 -19.9684 2.00000 18 -19.9480 2.00000 19 -19.8593 2.00000 20 -19.8477 2.00000 21 -19.8066 2.00000 22 -19.7975 2.00000 23 -19.7963 2.00000 24 -19.7838 2.00000 25 -19.6776 2.00000 26 -19.6697 2.00000 27 -19.6478 2.00000 28 -19.6376 2.00000 29 -19.6365 2.00000 30 -19.6171 2.00000 31 -19.5911 2.00000 32 -19.5841 2.00000 33 -19.5583 2.00000 34 -19.5568 2.00000 35 -19.5434 2.00000 36 -19.5018 2.00000 37 -19.3679 2.00000 38 -19.3567 2.00000 39 -19.3299 2.00000 40 -19.3116 2.00000 41 -19.3040 2.00000 42 -19.3022 2.00000 43 -19.2454 2.00000 44 -19.2418 2.00000 45 -19.2367 2.00000 46 -19.2351 2.00000 47 -19.2012 2.00000 48 -19.1840 2.00000 49 -19.1437 2.00000 50 -19.1422 2.00000 51 -18.9156 2.00000 52 -18.8728 2.00000 53 -18.8550 2.00000 54 -18.8386 2.00000 55 -18.8270 2.00000 56 -18.8096 2.00000 57 -18.7907 2.00000 58 -18.7879 2.00000 59 -18.7530 2.00000 60 -18.7425 2.00000 61 -18.7031 2.00000 62 -18.6875 2.00000 63 -13.4813 2.00000 64 -13.4793 2.00000 65 -13.0596 2.00000 66 -13.0567 2.00000 67 -12.9109 2.00000 68 -12.9090 2.00000 69 -12.7708 2.00000 70 -12.7673 2.00000 71 -11.6166 2.00000 72 -11.6152 2.00000 73 -11.5986 2.00000 74 -11.5980 2.00000 75 -11.5640 2.00000 76 -11.5637 2.00000 77 -11.1709 2.00000 78 -11.1629 2.00000 79 -11.1531 2.00000 80 -11.1433 2.00000 81 -11.1310 2.00000 82 -11.1300 2.00000 83 -11.1221 2.00000 84 -11.1139 2.00000 85 -11.1027 2.00000 86 -11.0966 2.00000 87 -11.0790 2.00000 88 -11.0747 2.00000 89 -11.0530 2.00000 90 -11.0503 2.00000 91 -11.0491 2.00000 92 -11.0468 2.00000 93 -11.0374 2.00000 94 -11.0364 2.00000 95 -9.5844 2.00000 96 -9.4031 2.00000 97 -9.3510 2.00000 98 -9.1869 2.00000 99 -8.9629 2.00000 100 -8.7945 2.00000 101 -8.7941 2.00000 102 -8.5735 2.00000 103 -8.0886 2.00000 104 -8.0131 2.00000 105 -7.8056 2.00000 106 -7.8040 2.00000 107 -7.7265 2.00000 108 -7.7127 2.00000 109 -7.6974 2.00000 110 -7.6645 2.00000 111 -7.5987 2.00000 112 -7.5118 2.00000 113 -7.5108 2.00000 114 -7.4962 2.00000 115 -7.4656 2.00000 116 -7.4595 2.00000 117 -7.4387 2.00000 118 -7.3936 2.00000 119 -7.3694 2.00000 120 -7.3478 2.00000 121 -7.2681 2.00000 122 -7.2340 2.00000 123 -7.1960 2.00000 124 -7.1371 2.00000 125 -7.0600 2.00000 126 -7.0061 2.00000 127 -6.9449 2.00000 128 -6.9145 2.00000 129 -6.8651 2.00000 130 -6.7412 2.00000 131 -6.6702 2.00000 132 -6.6640 2.00000 133 -6.6500 2.00000 134 -6.5868 2.00000 135 -6.5760 2.00000 136 -6.5458 2.00000 137 -6.4249 2.00000 138 -6.3857 2.00000 139 -6.2818 2.00000 140 -6.2527 2.00000 141 -6.2443 2.00000 142 -6.1279 2.00000 143 -6.1216 2.00000 144 -6.1024 2.00000 145 -5.9281 2.00000 146 -5.8821 2.00000 147 -5.7097 2.00000 148 -5.6979 2.00000 149 -5.4553 2.00000 150 -5.3591 2.00000 151 -5.2824 2.00000 152 -5.2056 2.00000 153 -5.0326 2.00000 154 -4.9536 2.00000 155 -4.8681 2.00000 156 -4.7865 2.00000 157 -4.7174 2.00000 158 -4.7092 2.00000 159 -4.6931 2.00000 160 -4.6877 2.00000 161 -4.6512 2.00000 162 -4.5715 2.00000 163 -4.5451 2.00000 164 -4.4329 2.00000 165 -4.3873 2.00000 166 -4.3760 2.00000 167 -4.1899 2.00000 168 -4.1490 2.00000 169 -3.9417 2.00000 170 -3.7964 2.00000 171 -3.7844 2.00000 172 -3.7826 2.00000 173 -3.7165 2.00000 174 -3.6878 2.00000 175 -3.5978 2.00000 176 -3.5704 2.00000 177 -3.4945 2.00000 178 -3.4854 2.00000 179 -3.4388 2.00000 180 -3.4219 2.00000 181 -3.3407 2.00000 182 -3.2993 2.00000 183 -3.2538 2.00000 184 -3.2507 2.00000 185 -3.2165 2.00000 186 -3.1873 2.00000 187 -3.1849 2.00000 188 -3.1654 2.00000 189 -3.1168 2.00000 190 -3.1126 2.00000 191 -3.0692 2.00000 192 -3.0678 2.00000 193 -2.9796 2.00000 194 -2.9398 2.00000 195 -2.8969 2.00000 196 -2.8570 2.00000 197 -2.8275 2.00000 198 -2.7922 2.00000 199 -2.7880 2.00000 200 -2.7835 2.00000 201 -2.7303 2.00000 202 -2.7067 2.00000 203 -2.5657 2.00000 204 -2.5321 2.00000 205 -2.5137 2.00000 206 -2.4934 2.00000 207 -2.4932 2.00000 208 -2.4587 2.00000 209 -2.4084 2.00000 210 -2.3587 2.00000 211 -2.3553 2.00000 212 -2.2905 2.00000 213 -2.2718 2.00000 214 -2.2650 2.00000 215 -2.2579 2.00000 216 -2.2411 2.00000 217 -2.1548 2.00000 218 -2.1485 2.00000 219 -2.0225 2.00000 220 -1.9847 2.00000 221 -1.9362 2.00000 222 -1.9176 2.00000 223 -1.8570 2.00000 224 -1.8446 2.00000 225 -1.8361 2.00000 226 -1.7969 2.00000 227 -1.7501 2.00000 228 -1.6998 2.00000 229 -1.6510 2.00000 230 -1.6281 2.00000 231 -1.5868 2.00000 232 -1.5782 2.00000 233 -1.5708 2.00000 234 -1.5033 2.00000 235 -1.4423 2.00000 236 -1.4335 2.00000 237 -1.3746 2.00000 238 -1.3714 2.00000 239 -1.3324 2.00000 240 -1.3293 2.00000 241 -1.3220 2.00000 242 -1.3116 2.00000 243 -1.3079 2.00000 244 -1.2584 2.00000 245 -1.2562 2.00000 246 -1.2197 2.00000 247 -1.2156 2.00000 248 -1.1614 2.00000 249 -1.1489 2.00000 250 -1.1336 2.00000 251 -1.1098 2.00000 252 -1.0636 2.00000 253 -1.0574 2.00000 254 -1.0483 2.00000 255 -1.0145 2.00000 256 -0.9894 2.00000 257 -0.9839 2.00000 258 -0.9650 2.00000 259 -0.9590 2.00000 260 -0.9389 2.00000 261 -0.9050 2.00000 262 -0.8737 2.00000 263 -0.8694 2.00000 264 -0.8674 2.00000 265 -0.8285 2.00000 266 -0.8032 2.00000 267 -0.7901 2.00000 268 -0.7408 2.00000 269 -0.6991 2.00000 270 -0.6937 2.00000 271 -0.6692 2.00000 272 -0.6475 2.00000 273 -0.6391 2.00000 274 -0.6249 2.00000 275 -0.5824 2.00000 276 -0.5660 2.00000 277 -0.5231 2.00000 278 -0.4529 2.00000 279 -0.3847 2.00000 280 -0.3395 2.00000 281 5.2256 0.00000 282 5.3508 0.00000 283 5.3850 0.00000 284 6.0039 0.00000 285 6.4782 0.00000 286 6.6173 0.00000 287 6.8173 0.00000 288 6.8348 0.00000 289 7.0000 0.00000 290 7.1070 0.00000 291 7.1180 0.00000 292 7.1560 0.00000 293 7.1630 0.00000 294 7.3400 0.00000 295 7.3495 0.00000 296 7.3650 0.00000 297 7.3958 0.00000 298 7.4493 0.00000 299 7.5674 0.00000 300 7.5756 0.00000 301 7.5794 0.00000 302 7.6789 0.00000 303 7.7112 0.00000 304 7.7120 0.00000 305 7.7798 0.00000 306 7.8053 0.00000 307 7.8273 0.00000 308 7.8370 0.00000 309 7.8815 0.00000 310 7.8985 0.00000 311 7.9306 0.00000 312 7.9764 0.00000 313 8.0152 0.00000 314 8.0191 0.00000 315 8.1010 0.00000 316 8.1037 0.00000 317 8.1617 0.00000 318 8.1739 0.00000 319 8.1936 0.00000 320 8.2010 0.00000 321 8.2260 0.00000 322 8.2470 0.00000 323 8.3664 0.00000 324 8.3945 0.00000 325 8.4006 0.00000 326 8.4289 0.00000 327 8.4514 0.00000 328 8.4824 0.00000 329 8.4924 0.00000 330 8.5388 0.00000 331 8.5814 0.00000 332 8.6298 0.00000 333 8.6792 0.00000 334 8.7371 0.00000 335 8.7612 0.00000 336 8.7646 0.00000 337 8.7827 0.00000 338 8.8015 0.00000 339 8.8130 0.00000 340 8.8413 0.00000 341 8.8426 0.00000 342 8.9018 0.00000 343 8.9346 0.00000 344 8.9915 0.00000 345 9.0338 0.00000 346 9.0343 0.00000 347 9.0482 0.00000 348 9.0852 0.00000 349 9.1321 0.00000 350 9.2027 0.00000 351 9.2705 0.00000 352 9.2871 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0977 2.00000 2 -28.0977 2.00000 3 -27.6140 2.00000 4 -27.6138 2.00000 5 -27.5578 2.00000 6 -27.5576 2.00000 7 -27.5510 2.00000 8 -27.5510 2.00000 9 -23.5674 2.00000 10 -23.5575 2.00000 11 -23.4941 2.00000 12 -23.4905 2.00000 13 -23.0583 2.00000 14 -23.0532 2.00000 15 -23.0022 2.00000 16 -22.9976 2.00000 17 -19.9717 2.00000 18 -19.9544 2.00000 19 -19.8583 2.00000 20 -19.8512 2.00000 21 -19.8037 2.00000 22 -19.8020 2.00000 23 -19.7971 2.00000 24 -19.7666 2.00000 25 -19.6771 2.00000 26 -19.6733 2.00000 27 -19.6414 2.00000 28 -19.6343 2.00000 29 -19.6309 2.00000 30 -19.6260 2.00000 31 -19.5891 2.00000 32 -19.5815 2.00000 33 -19.5651 2.00000 34 -19.5570 2.00000 35 -19.5501 2.00000 36 -19.4915 2.00000 37 -19.3711 2.00000 38 -19.3526 2.00000 39 -19.3280 2.00000 40 -19.3124 2.00000 41 -19.3033 2.00000 42 -19.3021 2.00000 43 -19.2517 2.00000 44 -19.2412 2.00000 45 -19.2371 2.00000 46 -19.2153 2.00000 47 -19.1957 2.00000 48 -19.1904 2.00000 49 -19.1572 2.00000 50 -19.1416 2.00000 51 -18.9160 2.00000 52 -18.8725 2.00000 53 -18.8566 2.00000 54 -18.8395 2.00000 55 -18.8276 2.00000 56 -18.8109 2.00000 57 -18.7925 2.00000 58 -18.7894 2.00000 59 -18.7520 2.00000 60 -18.7420 2.00000 61 -18.7023 2.00000 62 -18.6874 2.00000 63 -13.4847 2.00000 64 -13.4844 2.00000 65 -13.0515 2.00000 66 -13.0487 2.00000 67 -12.9126 2.00000 68 -12.9093 2.00000 69 -12.7710 2.00000 70 -12.7666 2.00000 71 -11.6165 2.00000 72 -11.6161 2.00000 73 -11.5995 2.00000 74 -11.5977 2.00000 75 -11.5654 2.00000 76 -11.5648 2.00000 77 -11.1722 2.00000 78 -11.1637 2.00000 79 -11.1533 2.00000 80 -11.1444 2.00000 81 -11.1314 2.00000 82 -11.1287 2.00000 83 -11.1231 2.00000 84 -11.1137 2.00000 85 -11.1020 2.00000 86 -11.0970 2.00000 87 -11.0789 2.00000 88 -11.0754 2.00000 89 -11.0513 2.00000 90 -11.0507 2.00000 91 -11.0501 2.00000 92 -11.0474 2.00000 93 -11.0377 2.00000 94 -11.0367 2.00000 95 -9.5637 2.00000 96 -9.3671 2.00000 97 -9.3268 2.00000 98 -9.1454 2.00000 99 -9.0165 2.00000 100 -8.8127 2.00000 101 -8.8108 2.00000 102 -8.6634 2.00000 103 -8.0628 2.00000 104 -8.0195 2.00000 105 -7.8168 2.00000 106 -7.7744 2.00000 107 -7.7581 2.00000 108 -7.7419 2.00000 109 -7.6957 2.00000 110 -7.6797 2.00000 111 -7.5648 2.00000 112 -7.5490 2.00000 113 -7.5391 2.00000 114 -7.5038 2.00000 115 -7.4553 2.00000 116 -7.4488 2.00000 117 -7.4458 2.00000 118 -7.3854 2.00000 119 -7.3507 2.00000 120 -7.3061 2.00000 121 -7.3060 2.00000 122 -7.2651 2.00000 123 -7.1373 2.00000 124 -7.1248 2.00000 125 -7.0524 2.00000 126 -6.9598 2.00000 127 -6.9528 2.00000 128 -6.9527 2.00000 129 -6.7702 2.00000 130 -6.7515 2.00000 131 -6.6755 2.00000 132 -6.6604 2.00000 133 -6.6462 2.00000 134 -6.6144 2.00000 135 -6.5924 2.00000 136 -6.5079 2.00000 137 -6.4570 2.00000 138 -6.3418 2.00000 139 -6.2788 2.00000 140 -6.2619 2.00000 141 -6.2454 2.00000 142 -6.1659 2.00000 143 -6.1466 2.00000 144 -6.0840 2.00000 145 -5.9142 2.00000 146 -5.8982 2.00000 147 -5.7334 2.00000 148 -5.6768 2.00000 149 -5.4349 2.00000 150 -5.3715 2.00000 151 -5.2075 2.00000 152 -5.1956 2.00000 153 -5.0547 2.00000 154 -4.9678 2.00000 155 -4.9230 2.00000 156 -4.7911 2.00000 157 -4.7656 2.00000 158 -4.7606 2.00000 159 -4.6706 2.00000 160 -4.6426 2.00000 161 -4.6145 2.00000 162 -4.5872 2.00000 163 -4.5311 2.00000 164 -4.4311 2.00000 165 -4.3495 2.00000 166 -4.3065 2.00000 167 -4.2652 2.00000 168 -4.2328 2.00000 169 -3.8949 2.00000 170 -3.8717 2.00000 171 -3.8147 2.00000 172 -3.7737 2.00000 173 -3.6752 2.00000 174 -3.6637 2.00000 175 -3.6054 2.00000 176 -3.5600 2.00000 177 -3.4227 2.00000 178 -3.3837 2.00000 179 -3.3394 2.00000 180 -3.3330 2.00000 181 -3.2825 2.00000 182 -3.2767 2.00000 183 -3.2663 2.00000 184 -3.2402 2.00000 185 -3.2121 2.00000 186 -3.1898 2.00000 187 -3.1855 2.00000 188 -3.1754 2.00000 189 -3.1582 2.00000 190 -3.1510 2.00000 191 -3.0716 2.00000 192 -3.0649 2.00000 193 -3.0254 2.00000 194 -3.0224 2.00000 195 -2.9011 2.00000 196 -2.8727 2.00000 197 -2.8624 2.00000 198 -2.8505 2.00000 199 -2.8346 2.00000 200 -2.7736 2.00000 201 -2.7359 2.00000 202 -2.6914 2.00000 203 -2.5827 2.00000 204 -2.5804 2.00000 205 -2.5797 2.00000 206 -2.5668 2.00000 207 -2.4949 2.00000 208 -2.4902 2.00000 209 -2.3777 2.00000 210 -2.3594 2.00000 211 -2.3019 2.00000 212 -2.2972 2.00000 213 -2.2794 2.00000 214 -2.2522 2.00000 215 -2.2404 2.00000 216 -2.2267 2.00000 217 -2.1904 2.00000 218 -2.0994 2.00000 219 -2.0012 2.00000 220 -1.9592 2.00000 221 -1.8834 2.00000 222 -1.8769 2.00000 223 -1.8351 2.00000 224 -1.8235 2.00000 225 -1.8026 2.00000 226 -1.7790 2.00000 227 -1.7599 2.00000 228 -1.7397 2.00000 229 -1.6190 2.00000 230 -1.6106 2.00000 231 -1.5979 2.00000 232 -1.5836 2.00000 233 -1.5617 2.00000 234 -1.5326 2.00000 235 -1.4396 2.00000 236 -1.4282 2.00000 237 -1.4252 2.00000 238 -1.3702 2.00000 239 -1.3549 2.00000 240 -1.3151 2.00000 241 -1.2954 2.00000 242 -1.2952 2.00000 243 -1.2763 2.00000 244 -1.2720 2.00000 245 -1.2627 2.00000 246 -1.2184 2.00000 247 -1.2038 2.00000 248 -1.1980 2.00000 249 -1.1411 2.00000 250 -1.1234 2.00000 251 -1.0749 2.00000 252 -1.0692 2.00000 253 -1.0671 2.00000 254 -1.0615 2.00000 255 -1.0258 2.00000 256 -0.9978 2.00000 257 -0.9886 2.00000 258 -0.9771 2.00000 259 -0.9570 2.00000 260 -0.9493 2.00000 261 -0.9028 2.00000 262 -0.9011 2.00000 263 -0.9006 2.00000 264 -0.9006 2.00000 265 -0.8441 2.00000 266 -0.8370 2.00000 267 -0.7969 2.00000 268 -0.7435 2.00000 269 -0.7353 2.00000 270 -0.6788 2.00000 271 -0.6773 2.00000 272 -0.6520 2.00000 273 -0.6308 2.00000 274 -0.6224 2.00000 275 -0.5813 2.00000 276 -0.5586 2.00000 277 -0.4948 2.00000 278 -0.4752 2.00000 279 -0.3813 2.00000 280 -0.3400 2.00000 281 5.1919 0.00000 282 5.4431 0.00000 283 6.1894 0.00000 284 6.2199 0.00000 285 6.3150 0.00000 286 6.3303 0.00000 287 6.6449 0.00000 288 6.6894 0.00000 289 6.8002 0.00000 290 6.8257 0.00000 291 7.0354 0.00000 292 7.1064 0.00000 293 7.1301 0.00000 294 7.1500 0.00000 295 7.1794 0.00000 296 7.2676 0.00000 297 7.3047 0.00000 298 7.3929 0.00000 299 7.5077 0.00000 300 7.5977 0.00000 301 7.6146 0.00000 302 7.6155 0.00000 303 7.6984 0.00000 304 7.7374 0.00000 305 7.7762 0.00000 306 7.8686 0.00000 307 7.8832 0.00000 308 7.9298 0.00000 309 7.9432 0.00000 310 7.9894 0.00000 311 8.0088 0.00000 312 8.0431 0.00000 313 8.0452 0.00000 314 8.0593 0.00000 315 8.0977 0.00000 316 8.1048 0.00000 317 8.1776 0.00000 318 8.1984 0.00000 319 8.2328 0.00000 320 8.2536 0.00000 321 8.2623 0.00000 322 8.2904 0.00000 323 8.3376 0.00000 324 8.3468 0.00000 325 8.4671 0.00000 326 8.4740 0.00000 327 8.5401 0.00000 328 8.5538 0.00000 329 8.5586 0.00000 330 8.5868 0.00000 331 8.6418 0.00000 332 8.6803 0.00000 333 8.7214 0.00000 334 8.7317 0.00000 335 8.7368 0.00000 336 8.7460 0.00000 337 8.8141 0.00000 338 8.8651 0.00000 339 8.9061 0.00000 340 8.9419 0.00000 341 8.9727 0.00000 342 8.9791 0.00000 343 8.9960 0.00000 344 9.0146 0.00000 345 9.0152 0.00000 346 9.1138 0.00000 347 9.1356 0.00000 348 9.1499 0.00000 349 9.1614 0.00000 350 9.1824 0.00000 351 9.2236 0.00000 352 9.2247 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0977 2.00000 2 -28.0977 2.00000 3 -27.6139 2.00000 4 -27.6139 2.00000 5 -27.5577 2.00000 6 -27.5577 2.00000 7 -27.5510 2.00000 8 -27.5510 2.00000 9 -23.5667 2.00000 10 -23.5583 2.00000 11 -23.4950 2.00000 12 -23.4897 2.00000 13 -23.0590 2.00000 14 -23.0526 2.00000 15 -23.0017 2.00000 16 -22.9982 2.00000 17 -19.9689 2.00000 18 -19.9576 2.00000 19 -19.8570 2.00000 20 -19.8505 2.00000 21 -19.8106 2.00000 22 -19.8017 2.00000 23 -19.7890 2.00000 24 -19.7717 2.00000 25 -19.6753 2.00000 26 -19.6729 2.00000 27 -19.6383 2.00000 28 -19.6352 2.00000 29 -19.6339 2.00000 30 -19.6243 2.00000 31 -19.5968 2.00000 32 -19.5810 2.00000 33 -19.5607 2.00000 34 -19.5567 2.00000 35 -19.5516 2.00000 36 -19.4912 2.00000 37 -19.3691 2.00000 38 -19.3544 2.00000 39 -19.3284 2.00000 40 -19.3082 2.00000 41 -19.3069 2.00000 42 -19.3017 2.00000 43 -19.2470 2.00000 44 -19.2435 2.00000 45 -19.2395 2.00000 46 -19.2200 2.00000 47 -19.1975 2.00000 48 -19.1841 2.00000 49 -19.1539 2.00000 50 -19.1454 2.00000 51 -18.9166 2.00000 52 -18.8724 2.00000 53 -18.8567 2.00000 54 -18.8399 2.00000 55 -18.8278 2.00000 56 -18.8103 2.00000 57 -18.7917 2.00000 58 -18.7897 2.00000 59 -18.7525 2.00000 60 -18.7421 2.00000 61 -18.7025 2.00000 62 -18.6874 2.00000 63 -13.4850 2.00000 64 -13.4842 2.00000 65 -13.0513 2.00000 66 -13.0488 2.00000 67 -12.9112 2.00000 68 -12.9107 2.00000 69 -12.7688 2.00000 70 -12.7686 2.00000 71 -11.6168 2.00000 72 -11.6163 2.00000 73 -11.5990 2.00000 74 -11.5982 2.00000 75 -11.5652 2.00000 76 -11.5650 2.00000 77 -11.1690 2.00000 78 -11.1689 2.00000 79 -11.1492 2.00000 80 -11.1488 2.00000 81 -11.1266 2.00000 82 -11.1258 2.00000 83 -11.1231 2.00000 84 -11.1219 2.00000 85 -11.0982 2.00000 86 -11.0980 2.00000 87 -11.0775 2.00000 88 -11.0773 2.00000 89 -11.0509 2.00000 90 -11.0507 2.00000 91 -11.0493 2.00000 92 -11.0491 2.00000 93 -11.0372 2.00000 94 -11.0369 2.00000 95 -9.5628 2.00000 96 -9.3679 2.00000 97 -9.3273 2.00000 98 -9.1462 2.00000 99 -9.0079 2.00000 100 -8.8240 2.00000 101 -8.8107 2.00000 102 -8.6601 2.00000 103 -8.0457 2.00000 104 -8.0325 2.00000 105 -7.8101 2.00000 106 -7.7850 2.00000 107 -7.7676 2.00000 108 -7.7282 2.00000 109 -7.6885 2.00000 110 -7.6380 2.00000 111 -7.6327 2.00000 112 -7.5646 2.00000 113 -7.5246 2.00000 114 -7.5164 2.00000 115 -7.4709 2.00000 116 -7.4207 2.00000 117 -7.4147 2.00000 118 -7.4003 2.00000 119 -7.3496 2.00000 120 -7.3328 2.00000 121 -7.2830 2.00000 122 -7.2498 2.00000 123 -7.1468 2.00000 124 -7.1242 2.00000 125 -7.0725 2.00000 126 -6.9509 2.00000 127 -6.9359 2.00000 128 -6.9256 2.00000 129 -6.8174 2.00000 130 -6.7544 2.00000 131 -6.7035 2.00000 132 -6.6731 2.00000 133 -6.6370 2.00000 134 -6.5939 2.00000 135 -6.5776 2.00000 136 -6.5177 2.00000 137 -6.4376 2.00000 138 -6.3149 2.00000 139 -6.3039 2.00000 140 -6.2576 2.00000 141 -6.2490 2.00000 142 -6.1636 2.00000 143 -6.1565 2.00000 144 -6.0837 2.00000 145 -5.9154 2.00000 146 -5.8967 2.00000 147 -5.7157 2.00000 148 -5.6965 2.00000 149 -5.4074 2.00000 150 -5.3800 2.00000 151 -5.2266 2.00000 152 -5.2061 2.00000 153 -5.0257 2.00000 154 -5.0171 2.00000 155 -4.8527 2.00000 156 -4.8179 2.00000 157 -4.7532 2.00000 158 -4.7188 2.00000 159 -4.7155 2.00000 160 -4.6608 2.00000 161 -4.6115 2.00000 162 -4.5827 2.00000 163 -4.4951 2.00000 164 -4.4822 2.00000 165 -4.3489 2.00000 166 -4.3127 2.00000 167 -4.2730 2.00000 168 -4.2251 2.00000 169 -3.9044 2.00000 170 -3.8686 2.00000 171 -3.8184 2.00000 172 -3.7646 2.00000 173 -3.6701 2.00000 174 -3.6679 2.00000 175 -3.5984 2.00000 176 -3.5520 2.00000 177 -3.4098 2.00000 178 -3.4053 2.00000 179 -3.3398 2.00000 180 -3.3363 2.00000 181 -3.3142 2.00000 182 -3.2751 2.00000 183 -3.2599 2.00000 184 -3.2328 2.00000 185 -3.2318 2.00000 186 -3.1891 2.00000 187 -3.1818 2.00000 188 -3.1563 2.00000 189 -3.1321 2.00000 190 -3.1308 2.00000 191 -3.0906 2.00000 192 -3.0443 2.00000 193 -3.0343 2.00000 194 -3.0235 2.00000 195 -2.9002 2.00000 196 -2.8607 2.00000 197 -2.8450 2.00000 198 -2.8448 2.00000 199 -2.8058 2.00000 200 -2.7945 2.00000 201 -2.7402 2.00000 202 -2.7378 2.00000 203 -2.5921 2.00000 204 -2.5878 2.00000 205 -2.5738 2.00000 206 -2.5666 2.00000 207 -2.4941 2.00000 208 -2.4875 2.00000 209 -2.3607 2.00000 210 -2.3238 2.00000 211 -2.3149 2.00000 212 -2.3067 2.00000 213 -2.2827 2.00000 214 -2.2585 2.00000 215 -2.2384 2.00000 216 -2.2379 2.00000 217 -2.1887 2.00000 218 -2.1163 2.00000 219 -2.0075 2.00000 220 -1.9592 2.00000 221 -1.8852 2.00000 222 -1.8637 2.00000 223 -1.8520 2.00000 224 -1.8225 2.00000 225 -1.7956 2.00000 226 -1.7752 2.00000 227 -1.7621 2.00000 228 -1.7570 2.00000 229 -1.6266 2.00000 230 -1.6164 2.00000 231 -1.5971 2.00000 232 -1.5782 2.00000 233 -1.5294 2.00000 234 -1.5273 2.00000 235 -1.4592 2.00000 236 -1.4186 2.00000 237 -1.4172 2.00000 238 -1.3776 2.00000 239 -1.3530 2.00000 240 -1.3148 2.00000 241 -1.3032 2.00000 242 -1.2821 2.00000 243 -1.2761 2.00000 244 -1.2709 2.00000 245 -1.2620 2.00000 246 -1.2348 2.00000 247 -1.1915 2.00000 248 -1.1879 2.00000 249 -1.1705 2.00000 250 -1.1085 2.00000 251 -1.0966 2.00000 252 -1.0902 2.00000 253 -1.0500 2.00000 254 -1.0439 2.00000 255 -1.0328 2.00000 256 -0.9995 2.00000 257 -0.9870 2.00000 258 -0.9643 2.00000 259 -0.9574 2.00000 260 -0.9476 2.00000 261 -0.9143 2.00000 262 -0.9076 2.00000 263 -0.9028 2.00000 264 -0.8932 2.00000 265 -0.8228 2.00000 266 -0.8221 2.00000 267 -0.7961 2.00000 268 -0.7386 2.00000 269 -0.7311 2.00000 270 -0.6820 2.00000 271 -0.6761 2.00000 272 -0.6536 2.00000 273 -0.6444 2.00000 274 -0.6306 2.00000 275 -0.5778 2.00000 276 -0.5693 2.00000 277 -0.5387 2.00000 278 -0.4096 2.00000 279 -0.3856 2.00000 280 -0.3660 2.00000 281 5.3852 0.00000 282 5.6415 0.00000 283 5.7460 0.00000 284 5.8783 0.00000 285 6.4108 0.00000 286 6.4398 0.00000 287 6.5703 0.00000 288 6.6417 0.00000 289 6.8331 0.00000 290 6.9031 0.00000 291 7.0573 0.00000 292 7.1138 0.00000 293 7.1639 0.00000 294 7.2077 0.00000 295 7.2310 0.00000 296 7.3842 0.00000 297 7.4052 0.00000 298 7.4695 0.00000 299 7.4930 0.00000 300 7.5763 0.00000 301 7.5883 0.00000 302 7.6494 0.00000 303 7.6963 0.00000 304 7.7688 0.00000 305 7.8323 0.00000 306 7.8376 0.00000 307 7.8644 0.00000 308 7.8704 0.00000 309 7.9265 0.00000 310 7.9488 0.00000 311 7.9623 0.00000 312 7.9676 0.00000 313 8.0474 0.00000 314 8.0721 0.00000 315 8.0894 0.00000 316 8.1029 0.00000 317 8.1306 0.00000 318 8.1326 0.00000 319 8.2448 0.00000 320 8.2562 0.00000 321 8.3265 0.00000 322 8.3405 0.00000 323 8.3735 0.00000 324 8.3739 0.00000 325 8.3998 0.00000 326 8.4555 0.00000 327 8.5007 0.00000 328 8.5181 0.00000 329 8.5617 0.00000 330 8.5791 0.00000 331 8.6042 0.00000 332 8.6320 0.00000 333 8.6667 0.00000 334 8.7220 0.00000 335 8.7428 0.00000 336 8.7587 0.00000 337 8.8185 0.00000 338 8.8427 0.00000 339 8.9249 0.00000 340 8.9339 0.00000 341 8.9474 0.00000 342 8.9925 0.00000 343 9.0147 0.00000 344 9.0214 0.00000 345 9.0750 0.00000 346 9.0930 0.00000 347 9.1210 0.00000 348 9.1224 0.00000 349 9.1981 0.00000 350 9.2157 0.00000 351 9.2178 0.00000 352 9.2585 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0977 2.00000 2 -28.0977 2.00000 3 -27.6140 2.00000 4 -27.6139 2.00000 5 -27.5578 2.00000 6 -27.5576 2.00000 7 -27.5510 2.00000 8 -27.5510 2.00000 9 -23.5659 2.00000 10 -23.5591 2.00000 11 -23.4958 2.00000 12 -23.4889 2.00000 13 -23.0595 2.00000 14 -23.0520 2.00000 15 -23.0011 2.00000 16 -22.9989 2.00000 17 -19.9732 2.00000 18 -19.9525 2.00000 19 -19.8563 2.00000 20 -19.8506 2.00000 21 -19.8141 2.00000 22 -19.7962 2.00000 23 -19.7844 2.00000 24 -19.7801 2.00000 25 -19.6770 2.00000 26 -19.6689 2.00000 27 -19.6398 2.00000 28 -19.6379 2.00000 29 -19.6354 2.00000 30 -19.6234 2.00000 31 -19.5936 2.00000 32 -19.5803 2.00000 33 -19.5578 2.00000 34 -19.5566 2.00000 35 -19.5566 2.00000 36 -19.4909 2.00000 37 -19.3658 2.00000 38 -19.3561 2.00000 39 -19.3296 2.00000 40 -19.3116 2.00000 41 -19.3025 2.00000 42 -19.3021 2.00000 43 -19.2467 2.00000 44 -19.2406 2.00000 45 -19.2390 2.00000 46 -19.2281 2.00000 47 -19.1981 2.00000 48 -19.1776 2.00000 49 -19.1520 2.00000 50 -19.1492 2.00000 51 -18.9160 2.00000 52 -18.8734 2.00000 53 -18.8567 2.00000 54 -18.8404 2.00000 55 -18.8281 2.00000 56 -18.8096 2.00000 57 -18.7910 2.00000 58 -18.7899 2.00000 59 -18.7526 2.00000 60 -18.7421 2.00000 61 -18.7028 2.00000 62 -18.6874 2.00000 63 -13.4856 2.00000 64 -13.4836 2.00000 65 -13.0511 2.00000 66 -13.0489 2.00000 67 -12.9120 2.00000 68 -12.9098 2.00000 69 -12.7710 2.00000 70 -12.7664 2.00000 71 -11.6170 2.00000 72 -11.6163 2.00000 73 -11.6003 2.00000 74 -11.5969 2.00000 75 -11.5652 2.00000 76 -11.5649 2.00000 77 -11.1720 2.00000 78 -11.1640 2.00000 79 -11.1537 2.00000 80 -11.1439 2.00000 81 -11.1308 2.00000 82 -11.1296 2.00000 83 -11.1225 2.00000 84 -11.1151 2.00000 85 -11.1029 2.00000 86 -11.0965 2.00000 87 -11.0791 2.00000 88 -11.0749 2.00000 89 -11.0517 2.00000 90 -11.0516 2.00000 91 -11.0497 2.00000 92 -11.0470 2.00000 93 -11.0376 2.00000 94 -11.0363 2.00000 95 -9.5597 2.00000 96 -9.3711 2.00000 97 -9.3270 2.00000 98 -9.1478 2.00000 99 -9.0005 2.00000 100 -8.8251 2.00000 101 -8.8205 2.00000 102 -8.6553 2.00000 103 -8.0591 2.00000 104 -8.0041 2.00000 105 -7.8144 2.00000 106 -7.8108 2.00000 107 -7.7606 2.00000 108 -7.7208 2.00000 109 -7.6871 2.00000 110 -7.6732 2.00000 111 -7.5867 2.00000 112 -7.5514 2.00000 113 -7.5207 2.00000 114 -7.5192 2.00000 115 -7.4659 2.00000 116 -7.4368 2.00000 117 -7.4279 2.00000 118 -7.4019 2.00000 119 -7.3687 2.00000 120 -7.3290 2.00000 121 -7.2891 2.00000 122 -7.2143 2.00000 123 -7.1681 2.00000 124 -7.1328 2.00000 125 -7.0464 2.00000 126 -6.9394 2.00000 127 -6.9324 2.00000 128 -6.9318 2.00000 129 -6.8381 2.00000 130 -6.7609 2.00000 131 -6.6954 2.00000 132 -6.6764 2.00000 133 -6.6576 2.00000 134 -6.6052 2.00000 135 -6.5547 2.00000 136 -6.5112 2.00000 137 -6.4287 2.00000 138 -6.3168 2.00000 139 -6.2974 2.00000 140 -6.2573 2.00000 141 -6.2491 2.00000 142 -6.1893 2.00000 143 -6.1375 2.00000 144 -6.0819 2.00000 145 -5.9324 2.00000 146 -5.8734 2.00000 147 -5.7219 2.00000 148 -5.7039 2.00000 149 -5.4203 2.00000 150 -5.3280 2.00000 151 -5.2607 2.00000 152 -5.2018 2.00000 153 -5.0531 2.00000 154 -5.0029 2.00000 155 -4.8913 2.00000 156 -4.7731 2.00000 157 -4.7237 2.00000 158 -4.7200 2.00000 159 -4.6937 2.00000 160 -4.6873 2.00000 161 -4.6169 2.00000 162 -4.5775 2.00000 163 -4.5463 2.00000 164 -4.4623 2.00000 165 -4.3397 2.00000 166 -4.3225 2.00000 167 -4.2710 2.00000 168 -4.2292 2.00000 169 -3.9075 2.00000 170 -3.8639 2.00000 171 -3.8253 2.00000 172 -3.7608 2.00000 173 -3.6797 2.00000 174 -3.6700 2.00000 175 -3.5556 2.00000 176 -3.5475 2.00000 177 -3.4314 2.00000 178 -3.4086 2.00000 179 -3.3417 2.00000 180 -3.3112 2.00000 181 -3.3037 2.00000 182 -3.3028 2.00000 183 -3.2707 2.00000 184 -3.2335 2.00000 185 -3.2261 2.00000 186 -3.1856 2.00000 187 -3.1595 2.00000 188 -3.1409 2.00000 189 -3.1275 2.00000 190 -3.1264 2.00000 191 -3.0875 2.00000 192 -3.0796 2.00000 193 -3.0625 2.00000 194 -3.0190 2.00000 195 -2.9013 2.00000 196 -2.8986 2.00000 197 -2.8423 2.00000 198 -2.8015 2.00000 199 -2.7888 2.00000 200 -2.7799 2.00000 201 -2.7436 2.00000 202 -2.7380 2.00000 203 -2.6022 2.00000 204 -2.5901 2.00000 205 -2.5764 2.00000 206 -2.5615 2.00000 207 -2.4827 2.00000 208 -2.4789 2.00000 209 -2.4039 2.00000 210 -2.3228 2.00000 211 -2.3090 2.00000 212 -2.2805 2.00000 213 -2.2741 2.00000 214 -2.2734 2.00000 215 -2.2636 2.00000 216 -2.2164 2.00000 217 -2.1727 2.00000 218 -2.1321 2.00000 219 -2.0151 2.00000 220 -1.9560 2.00000 221 -1.8877 2.00000 222 -1.8594 2.00000 223 -1.8545 2.00000 224 -1.8494 2.00000 225 -1.7894 2.00000 226 -1.7743 2.00000 227 -1.7715 2.00000 228 -1.7606 2.00000 229 -1.6189 2.00000 230 -1.6005 2.00000 231 -1.5984 2.00000 232 -1.5894 2.00000 233 -1.5325 2.00000 234 -1.5080 2.00000 235 -1.4346 2.00000 236 -1.4327 2.00000 237 -1.4096 2.00000 238 -1.3622 2.00000 239 -1.3617 2.00000 240 -1.3199 2.00000 241 -1.3189 2.00000 242 -1.3173 2.00000 243 -1.3045 2.00000 244 -1.2940 2.00000 245 -1.2455 2.00000 246 -1.2410 2.00000 247 -1.2120 2.00000 248 -1.1719 2.00000 249 -1.1262 2.00000 250 -1.1209 2.00000 251 -1.0731 2.00000 252 -1.0713 2.00000 253 -1.0630 2.00000 254 -1.0437 2.00000 255 -1.0032 2.00000 256 -0.9906 2.00000 257 -0.9725 2.00000 258 -0.9629 2.00000 259 -0.9564 2.00000 260 -0.9415 2.00000 261 -0.9393 2.00000 262 -0.9296 2.00000 263 -0.9114 2.00000 264 -0.9011 2.00000 265 -0.8302 2.00000 266 -0.7987 2.00000 267 -0.7922 2.00000 268 -0.7369 2.00000 269 -0.7200 2.00000 270 -0.6985 2.00000 271 -0.6785 2.00000 272 -0.6514 2.00000 273 -0.6487 2.00000 274 -0.6286 2.00000 275 -0.5867 2.00000 276 -0.5624 2.00000 277 -0.5356 2.00000 278 -0.4520 2.00000 279 -0.3745 2.00000 280 -0.3409 2.00000 281 5.4861 0.00000 282 5.6747 0.00000 283 5.8901 0.00000 284 5.8943 0.00000 285 6.1102 0.00000 286 6.1864 0.00000 287 6.3701 0.00000 288 6.7612 0.00000 289 6.9454 0.00000 290 6.9476 0.00000 291 7.1377 0.00000 292 7.1508 0.00000 293 7.2031 0.00000 294 7.2208 0.00000 295 7.3305 0.00000 296 7.3590 0.00000 297 7.4317 0.00000 298 7.4425 0.00000 299 7.5659 0.00000 300 7.5720 0.00000 301 7.6515 0.00000 302 7.6531 0.00000 303 7.7122 0.00000 304 7.7634 0.00000 305 7.7735 0.00000 306 7.7837 0.00000 307 7.8668 0.00000 308 7.8841 0.00000 309 7.8911 0.00000 310 7.9449 0.00000 311 7.9663 0.00000 312 8.0004 0.00000 313 8.0228 0.00000 314 8.0592 0.00000 315 8.1159 0.00000 316 8.1309 0.00000 317 8.1394 0.00000 318 8.1827 0.00000 319 8.1989 0.00000 320 8.2452 0.00000 321 8.2590 0.00000 322 8.2893 0.00000 323 8.3228 0.00000 324 8.3756 0.00000 325 8.3920 0.00000 326 8.4079 0.00000 327 8.4959 0.00000 328 8.5197 0.00000 329 8.5445 0.00000 330 8.6586 0.00000 331 8.6747 0.00000 332 8.6826 0.00000 333 8.7011 0.00000 334 8.7339 0.00000 335 8.7495 0.00000 336 8.8075 0.00000 337 8.8188 0.00000 338 8.8327 0.00000 339 8.8747 0.00000 340 8.9374 0.00000 341 8.9508 0.00000 342 8.9616 0.00000 343 8.9807 0.00000 344 9.0377 0.00000 345 9.0528 0.00000 346 9.0729 0.00000 347 9.1246 0.00000 348 9.1748 0.00000 349 9.1908 0.00000 350 9.2029 0.00000 351 9.2381 0.00000 352 9.2388 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.127 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.127 -2.144 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.755 -0.000 -0.000 -16.509 -0.000 -0.000 -0.001 -0.001 -0.000 -16.757 0.001 -0.000 -16.510 0.001 -0.001 -0.002 -0.000 0.001 -16.758 -0.000 0.001 -16.511 -0.000 -0.000 -16.509 -0.000 -0.000 -16.258 -0.000 -0.000 -0.001 -0.001 -0.000 -16.510 0.001 -0.000 -16.260 0.001 -0.001 -0.002 -0.000 0.001 -16.511 -0.000 0.001 -16.260 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.019 -0.027 0.000 0.020 0.028 0.000 0.000 0.000 -0.001 0.001 -0.007 0.218 0.000 0.089 0.031 0.000 -0.077 -0.016 0.000 0.000 0.003 -0.000 -0.001 0.000 0.000 3.341 0.000 0.000 -1.315 0.000 0.000 0.033 0.012 0.000 0.000 0.000 -0.019 0.089 0.000 3.291 0.013 0.000 -1.285 -0.004 0.000 0.000 0.035 -0.016 -0.009 -0.027 0.031 0.000 0.013 3.217 0.000 -0.004 -1.215 0.000 0.000 -0.023 -0.012 -0.002 0.000 0.000 -1.315 0.000 0.000 1.300 0.000 0.000 -0.025 -0.011 0.000 0.000 0.000 0.020 -0.077 0.000 -1.285 -0.004 0.000 1.288 -0.004 0.000 0.000 -0.028 0.016 0.008 0.028 -0.016 0.000 -0.004 -1.215 0.000 -0.004 1.223 0.000 0.000 0.018 0.012 0.004 0.000 0.000 0.033 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.012 0.000 0.000 -0.011 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.016 -0.012 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.009 -0.002 0.000 0.008 0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2983942 Edisp (eV): -12.58051 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1155.70886 1155.70886 1155.70886 Ewald -5216.59767 -8189.81929 -7466.83421 -0.00000 0.00000 426.77713 Hartree 5995.77685 3912.48785 4281.95742 -0.00001 0.00004 289.46649 E(xc) -2509.68860 -2513.79181 -2511.84027 0.00014 0.00002 1.21148 Local -9061.66211 -4191.49468 -5133.85378 0.00172 -0.00002 -688.67771 n-local -688.25506 -695.97413 -691.23707 -0.01482 0.00067 -1.20736 augment 157.33235 168.89915 158.00323 -0.00133 0.00027 -1.20437 Kinetic 10180.39424 10368.41766 10221.45121 0.06207 -0.00023 -27.32532 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.78393 -14.43929 -13.69149 0.00000 0.00000 0.33195 ------------------------------------------------------------------------------------- Total -0.77506 -0.00569 -0.33610 0.00000 0.00000 -0.62771 in kB -0.83113 -0.00610 -0.36041 0.00000 0.00000 -0.67312 external pressure = -0.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1494.09 direct lattice vectors reciprocal lattice vectors 19.708013660 0.000000000 -0.080585732 0.050759411 -0.062393235 0.004556167 9.854006830 8.013689342 -0.040292866 0.000000000 0.124786469 0.000000000 -0.849461815 0.000000000 9.463695824 0.000432229 0.000000000 0.105705760 length of vectors 19.708178416 12.701271235 9.501743210 0.080561729 0.124786469 0.105706644 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.246E-05 0.561E+02 0.131E+03 -.115E-10 -.567E+02 0.649E+00 0.000E+00 0.538E+00 0.245E-02 0.707E-07 -.424E-05 0.132E+03 -.246E-05 -.561E+02 -.131E+03 0.115E-10 0.567E+02 -.649E+00 0.000E+00 -.538E+00 -.245E-02 -.707E-07 0.424E-05 -.133E+03 -.367E-05 0.517E+02 0.132E+03 -.398E-11 -.523E+02 0.107E+01 -.169E-20 0.555E+00 0.401E-02 -.119E-06 0.301E-02 0.133E+03 0.367E-05 -.517E+02 -.132E+03 0.396E-11 0.523E+02 -.107E+01 0.169E-20 -.555E+00 -.401E-02 0.119E-06 -.301E-02 -.323E+02 -.766E+02 -.645E+02 0.318E+02 0.759E+02 0.652E+02 0.443E+00 0.618E+00 -.556E+00 0.213E-03 0.535E-03 -.121E-02 0.323E+02 -.766E+02 0.645E+02 -.318E+02 0.759E+02 -.652E+02 -.443E+00 0.618E+00 0.556E+00 -.213E-03 0.535E-03 0.121E-02 0.323E+02 0.766E+02 0.645E+02 -.318E+02 -.759E+02 -.652E+02 -.443E+00 -.618E+00 0.556E+00 -.213E-03 -.535E-03 0.121E-02 -.323E+02 0.766E+02 -.645E+02 0.318E+02 -.759E+02 0.652E+02 0.443E+00 -.618E+00 -.556E+00 0.213E-03 -.535E-03 -.121E-02 -.736E-12 0.529E-14 -.202E-11 0.432E-11 -.585E-13 -.439E-11 -.252E-27 0.000E+00 -.101E-27 -.308E-12 0.212E-12 -.109E-12 0.735E-14 0.113E-12 0.388E-13 -.748E-13 0.571E-13 0.318E-13 -.126E-28 0.000E+00 0.101E-27 -.127E-12 0.229E-12 0.151E-12 -.456E-13 -.465E-13 -.223E-13 -.255E-12 0.353E-12 0.479E-13 -.133E-27 0.000E+00 0.101E-27 -.142E-12 0.890E-13 0.355E-12 -.401E-12 -.364E-12 0.188E-11 -.205E-12 0.516E-13 0.291E-12 0.316E-28 0.000E+00 0.000E+00 -.826E-13 -.270E-12 -.135E-12 -.200E+01 0.424E+01 0.769E+01 0.195E+01 -.417E+01 -.840E+01 0.253E-01 -.494E-01 0.695E+00 0.612E-04 0.786E-03 0.351E-03 0.200E+01 0.424E+01 -.769E+01 -.195E+01 -.417E+01 0.840E+01 -.253E-01 -.494E-01 -.695E+00 -.612E-04 0.786E-03 -.351E-03 0.200E+01 -.424E+01 -.769E+01 -.195E+01 0.417E+01 0.840E+01 -.253E-01 0.494E-01 -.695E+00 -.612E-04 -.786E-03 -.351E-03 -.200E+01 -.424E+01 0.769E+01 0.195E+01 0.417E+01 -.840E+01 0.253E-01 0.494E-01 0.695E+00 0.612E-04 -.786E-03 0.351E-03 -.631E+02 -.391E+01 -.115E+01 0.622E+02 0.230E+01 0.249E+01 0.924E+00 0.160E+01 -.134E+01 0.172E-02 0.169E-03 0.133E-02 0.631E+02 -.391E+01 0.115E+01 -.622E+02 0.230E+01 -.249E+01 -.924E+00 0.160E+01 0.134E+01 -.172E-02 0.169E-03 -.133E-02 0.631E+02 0.391E+01 0.115E+01 -.622E+02 -.230E+01 -.249E+01 -.924E+00 -.160E+01 0.134E+01 -.172E-02 -.169E-03 -.133E-02 -.631E+02 0.391E+01 -.115E+01 0.622E+02 -.230E+01 0.249E+01 0.924E+00 -.160E+01 -.134E+01 0.172E-02 -.169E-03 0.133E-02 0.385E+02 0.476E+01 0.691E+01 -.406E+02 -.452E+01 -.625E+01 0.210E+01 -.217E+00 -.689E+00 -.357E-02 0.288E-02 -.167E-02 -.385E+02 0.476E+01 -.691E+01 0.406E+02 -.452E+01 0.625E+01 -.210E+01 -.217E+00 0.689E+00 0.357E-02 0.288E-02 0.167E-02 -.385E+02 -.476E+01 -.691E+01 0.406E+02 0.452E+01 0.625E+01 -.210E+01 0.217E+00 0.689E+00 0.357E-02 -.288E-02 0.167E-02 0.385E+02 -.476E+01 0.691E+01 -.406E+02 0.452E+01 -.625E+01 0.210E+01 0.217E+00 -.689E+00 -.357E-02 -.288E-02 -.167E-02 0.287E+02 -.338E-05 -.585E+02 -.292E+02 -.258E-11 0.587E+02 0.479E+00 0.000E+00 -.281E+00 0.151E-02 -.248E-07 0.315E-02 -.287E+02 0.338E-05 0.585E+02 0.292E+02 0.265E-11 -.587E+02 -.479E+00 0.000E+00 0.281E+00 -.151E-02 0.248E-07 -.315E-02 0.218E+02 -.902E-06 0.820E+02 -.220E+02 -.203E-10 -.826E+02 0.216E+00 0.000E+00 0.629E+00 -.163E-02 0.861E-07 0.541E-03 -.218E+02 0.902E-06 -.820E+02 0.220E+02 0.203E-10 0.826E+02 -.216E+00 0.000E+00 -.629E+00 0.163E-02 -.861E-07 -.541E-03 0.219E+02 -.834E+02 0.314E+02 -.221E+02 0.836E+02 -.319E+02 0.231E+00 -.168E+00 0.383E+00 0.986E-03 -.792E-05 -.996E-03 -.219E+02 -.834E+02 -.314E+02 0.221E+02 0.836E+02 0.319E+02 -.231E+00 -.168E+00 -.383E+00 -.986E-03 -.798E-05 0.996E-03 -.219E+02 0.834E+02 -.314E+02 0.221E+02 -.836E+02 0.319E+02 -.231E+00 0.168E+00 -.383E+00 -.986E-03 0.792E-05 0.996E-03 0.219E+02 0.834E+02 0.314E+02 -.221E+02 -.836E+02 -.319E+02 0.231E+00 0.168E+00 0.383E+00 0.986E-03 0.798E-05 -.996E-03 0.333E+02 -.207E+03 0.996E+02 -.434E+02 0.242E+03 -.119E+03 0.101E+02 -.349E+02 0.198E+02 0.349E-02 0.185E-03 0.312E-02 -.333E+02 -.207E+03 -.996E+02 0.434E+02 0.242E+03 0.119E+03 -.101E+02 -.349E+02 -.198E+02 -.349E-02 0.185E-03 -.312E-02 -.333E+02 0.207E+03 -.996E+02 0.434E+02 -.242E+03 0.119E+03 -.101E+02 0.349E+02 -.198E+02 -.349E-02 -.185E-03 -.312E-02 0.333E+02 0.207E+03 0.996E+02 -.434E+02 -.242E+03 -.119E+03 0.101E+02 0.349E+02 0.198E+02 0.349E-02 -.185E-03 0.312E-02 -.326E+01 0.221E+03 0.125E+03 -.606E+01 -.255E+03 -.147E+03 0.932E+01 0.348E+02 0.224E+02 -.134E-03 -.824E-03 0.122E-02 0.326E+01 0.221E+03 -.125E+03 0.606E+01 -.255E+03 0.147E+03 -.932E+01 0.348E+02 -.224E+02 0.133E-03 -.824E-03 -.122E-02 0.326E+01 -.221E+03 -.125E+03 0.606E+01 0.255E+03 0.147E+03 -.932E+01 -.348E+02 -.224E+02 0.134E-03 0.824E-03 -.122E-02 -.326E+01 -.221E+03 0.125E+03 -.606E+01 0.255E+03 -.147E+03 0.932E+01 -.348E+02 0.224E+02 -.133E-03 0.824E-03 0.122E-02 0.297E+02 -.365E+01 -.248E+03 -.442E+02 0.326E+01 0.290E+03 0.145E+02 0.394E+00 -.421E+02 0.146E-02 0.217E-02 0.598E-03 -.297E+02 -.365E+01 0.248E+03 0.442E+02 0.326E+01 -.290E+03 -.145E+02 0.394E+00 0.421E+02 -.146E-02 0.217E-02 -.598E-03 -.297E+02 0.365E+01 0.248E+03 0.442E+02 -.326E+01 -.290E+03 -.145E+02 -.394E+00 0.421E+02 -.146E-02 -.217E-02 -.598E-03 0.297E+02 0.365E+01 -.248E+03 -.442E+02 -.326E+01 0.290E+03 0.145E+02 -.394E+00 -.421E+02 0.146E-02 -.217E-02 0.598E-03 -.176E+02 -.203E+03 0.110E+03 0.955E+01 0.237E+03 -.128E+03 0.813E+01 -.339E+02 0.179E+02 0.833E-03 0.273E-02 -.772E-03 0.176E+02 -.203E+03 -.110E+03 -.955E+01 0.237E+03 0.128E+03 -.813E+01 -.339E+02 -.179E+02 -.833E-03 0.273E-02 0.772E-03 0.176E+02 0.203E+03 -.110E+03 -.955E+01 -.237E+03 0.128E+03 -.813E+01 0.339E+02 -.179E+02 -.833E-03 -.273E-02 0.772E-03 -.176E+02 0.203E+03 0.110E+03 0.955E+01 -.237E+03 -.128E+03 0.813E+01 0.339E+02 0.179E+02 0.833E-03 -.273E-02 -.772E-03 0.255E+02 0.198E+03 0.109E+03 -.366E+02 -.233E+03 -.127E+03 0.111E+02 0.342E+02 0.181E+02 0.302E-02 0.328E-02 0.253E-02 -.255E+02 0.198E+03 -.109E+03 0.366E+02 -.233E+03 0.127E+03 -.111E+02 0.342E+02 -.181E+02 -.302E-02 0.328E-02 -.253E-02 -.255E+02 -.198E+03 -.109E+03 0.366E+02 0.233E+03 0.127E+03 -.111E+02 -.342E+02 -.181E+02 -.302E-02 -.328E-02 -.253E-02 0.255E+02 -.198E+03 0.109E+03 -.366E+02 0.233E+03 -.127E+03 0.111E+02 -.342E+02 0.181E+02 0.302E-02 -.328E-02 0.253E-02 0.384E+02 0.962E+00 -.213E+03 -.498E+02 0.875E+00 0.250E+03 0.114E+02 -.183E+01 -.379E+02 0.422E-02 0.176E-02 0.689E-04 -.384E+02 0.962E+00 0.213E+03 0.498E+02 0.875E+00 -.250E+03 -.114E+02 -.183E+01 0.379E+02 -.422E-02 0.176E-02 -.689E-04 -.384E+02 -.962E+00 0.213E+03 0.498E+02 -.875E+00 -.250E+03 -.114E+02 0.183E+01 0.379E+02 -.422E-02 -.176E-02 -.689E-04 0.384E+02 -.962E+00 -.213E+03 -.498E+02 -.875E+00 0.250E+03 0.114E+02 0.183E+01 -.379E+02 0.422E-02 -.176E-02 0.689E-04 -.251E+03 -.476E+02 -.891E+01 0.292E+03 0.537E+02 0.122E+02 -.407E+02 -.612E+01 -.332E+01 0.932E-03 -.967E-04 -.125E-03 0.251E+03 -.476E+02 0.891E+01 -.292E+03 0.537E+02 -.122E+02 0.407E+02 -.612E+01 0.332E+01 -.932E-03 -.966E-04 0.125E-03 0.251E+03 0.476E+02 0.891E+01 -.292E+03 -.537E+02 -.122E+02 0.407E+02 0.612E+01 0.332E+01 -.932E-03 0.967E-04 0.125E-03 -.251E+03 0.476E+02 -.891E+01 0.292E+03 -.537E+02 0.122E+02 -.407E+02 0.612E+01 -.332E+01 0.932E-03 0.966E-04 -.125E-03 -.265E+03 0.183E+02 0.225E+01 0.312E+03 -.190E+02 -.158E+01 -.467E+02 0.719E+00 -.717E+00 -.797E-03 0.109E-02 0.788E-03 0.265E+03 0.183E+02 -.225E+01 -.312E+03 -.190E+02 0.158E+01 0.467E+02 0.719E+00 0.717E+00 0.796E-03 0.109E-02 -.788E-03 0.265E+03 -.183E+02 -.225E+01 -.312E+03 0.190E+02 0.158E+01 0.467E+02 -.719E+00 0.717E+00 0.797E-03 -.109E-02 -.788E-03 -.265E+03 -.183E+02 0.225E+01 0.312E+03 0.190E+02 -.158E+01 -.467E+02 -.719E+00 -.717E+00 -.796E-03 -.109E-02 0.788E-03 0.324E+01 0.139E-04 -.115E+03 -.158E+02 -.302E-11 0.812E+02 0.125E+02 0.271E-19 0.342E+02 -.166E-02 -.989E-07 0.112E-02 -.324E+01 -.139E-04 0.115E+03 0.158E+02 0.338E-11 -.812E+02 -.125E+02 -.271E-19 -.342E+02 0.166E-02 0.989E-07 -.112E-02 0.375E+01 0.408E-05 -.118E+03 -.970E+01 -.372E-11 0.857E+02 0.593E+01 0.271E-19 0.326E+02 0.102E-02 -.103E-07 -.150E-02 -.375E+01 -.408E-05 0.118E+03 0.970E+01 0.357E-11 -.857E+02 -.593E+01 -.271E-19 -.326E+02 -.102E-02 0.103E-07 0.150E-02 0.220E+02 0.565E+02 0.151E+01 -.256E+02 -.245E+02 -.126E+02 0.359E+01 -.320E+02 0.111E+02 0.173E-02 0.942E-03 -.402E-03 -.220E+02 0.565E+02 -.151E+01 0.256E+02 -.245E+02 0.126E+02 -.359E+01 -.320E+02 -.111E+02 -.173E-02 0.942E-03 0.402E-03 -.220E+02 -.565E+02 -.151E+01 0.256E+02 0.245E+02 0.126E+02 -.359E+01 0.320E+02 -.111E+02 -.173E-02 -.942E-03 0.402E-03 0.220E+02 -.565E+02 0.151E+01 -.256E+02 0.245E+02 -.126E+02 0.359E+01 0.320E+02 0.111E+02 0.173E-02 -.942E-03 -.402E-03 0.164E+02 -.103E+03 0.160E+03 -.505E+02 0.953E+02 -.179E+03 0.341E+02 0.798E+01 0.194E+02 0.628E-03 -.732E-05 -.277E-03 -.164E+02 -.103E+03 -.160E+03 0.505E+02 0.953E+02 0.179E+03 -.341E+02 0.798E+01 -.194E+02 -.628E-03 -.725E-05 0.278E-03 -.164E+02 0.103E+03 -.160E+03 0.505E+02 -.953E+02 0.179E+03 -.341E+02 -.798E+01 -.194E+02 -.628E-03 0.732E-05 0.277E-03 0.164E+02 0.103E+03 0.160E+03 -.505E+02 -.953E+02 -.179E+03 0.341E+02 -.798E+01 0.194E+02 0.628E-03 0.725E-05 -.278E-03 0.231E+02 0.145E+03 0.303E+02 -.578E+02 -.137E+03 -.181E+02 0.347E+02 -.758E+01 -.122E+02 0.539E-02 0.363E-02 -.504E-02 -.231E+02 0.145E+03 -.303E+02 0.578E+02 -.137E+03 0.181E+02 -.347E+02 -.758E+01 0.122E+02 -.539E-02 0.363E-02 0.504E-02 -.231E+02 -.145E+03 -.303E+02 0.578E+02 0.137E+03 0.181E+02 -.347E+02 0.758E+01 0.122E+02 -.539E-02 -.363E-02 0.504E-02 0.231E+02 -.145E+03 0.303E+02 -.578E+02 0.137E+03 -.181E+02 0.347E+02 0.758E+01 -.122E+02 0.539E-02 -.363E-02 -.504E-02 -.183E+02 0.364E+02 -.286E+02 0.392E+02 -.142E+02 0.408E+02 -.208E+02 -.223E+02 -.122E+02 0.135E-02 -.473E-03 0.137E-02 0.183E+02 0.364E+02 0.286E+02 -.392E+02 -.142E+02 -.408E+02 0.208E+02 -.223E+02 0.122E+02 -.135E-02 -.473E-03 -.137E-02 0.183E+02 -.364E+02 0.286E+02 -.392E+02 0.142E+02 -.408E+02 0.208E+02 0.223E+02 0.122E+02 -.135E-02 0.473E-03 -.137E-02 -.183E+02 -.364E+02 -.286E+02 0.392E+02 0.142E+02 0.408E+02 -.208E+02 0.223E+02 -.122E+02 0.135E-02 0.473E-03 0.137E-02 0.296E+02 0.133E-04 -.530E+02 -.582E+02 -.462E-11 0.303E+02 0.285E+02 0.000E+00 0.227E+02 0.169E-02 0.686E-07 0.705E-03 -.296E+02 -.133E-04 0.530E+02 0.582E+02 0.480E-11 -.303E+02 -.285E+02 0.000E+00 -.227E+02 -.169E-02 -.686E-07 -.705E-03 -.698E+02 0.742E-05 -.402E+02 0.777E+02 -.468E-12 0.421E+02 -.782E+01 0.000E+00 -.184E+01 0.574E-03 -.287E-07 0.380E-03 0.698E+02 -.742E-05 0.402E+02 -.777E+02 0.471E-12 -.421E+02 0.782E+01 0.000E+00 0.184E+01 -.574E-03 0.287E-07 -.380E-03 0.369E+02 0.207E-05 -.879E+02 -.414E+02 -.122E-11 0.951E+02 0.447E+01 0.169E-20 -.718E+01 0.169E-03 -.198E-07 0.228E-03 -.369E+02 -.207E-05 0.879E+02 0.414E+02 0.123E-11 -.951E+02 -.447E+01 -.169E-20 0.718E+01 -.169E-03 0.198E-07 -.228E-03 -.545E+02 0.647E-05 -.382E+02 0.615E+02 -.995E-12 0.408E+02 -.694E+01 0.847E-21 -.250E+01 0.714E-04 0.102E-07 -.102E-03 0.545E+02 -.647E-05 0.382E+02 -.615E+02 0.957E-12 -.408E+02 0.694E+01 -.847E-21 0.250E+01 -.714E-04 -.102E-07 0.102E-03 0.456E+02 -.828E-07 -.925E+02 -.505E+02 -.142E-11 0.994E+02 0.493E+01 0.000E+00 -.684E+01 0.199E-03 0.146E-08 -.152E-03 -.456E+02 0.828E-07 0.925E+02 0.505E+02 0.143E-11 -.994E+02 -.493E+01 0.000E+00 0.684E+01 -.199E-03 -.146E-08 0.152E-03 -.363E+02 0.275E+02 -.486E+02 0.407E+02 -.295E+02 0.537E+02 -.440E+01 0.190E+01 -.513E+01 0.157E-03 0.574E-04 -.240E-04 0.363E+02 0.275E+02 0.486E+02 -.407E+02 -.295E+02 -.537E+02 0.440E+01 0.190E+01 0.513E+01 -.157E-03 0.574E-04 0.240E-04 0.363E+02 -.275E+02 0.486E+02 -.407E+02 0.295E+02 -.537E+02 0.440E+01 -.190E+01 0.513E+01 -.157E-03 -.574E-04 0.240E-04 -.363E+02 -.275E+02 -.486E+02 0.407E+02 0.295E+02 0.537E+02 -.440E+01 -.190E+01 -.513E+01 0.157E-03 -.574E-04 -.240E-04 0.424E+02 0.663E+02 0.175E+02 -.469E+02 -.724E+02 -.191E+02 0.447E+01 0.613E+01 0.158E+01 0.321E-03 0.560E-04 -.143E-03 -.424E+02 0.663E+02 -.175E+02 0.469E+02 -.724E+02 0.191E+02 -.447E+01 0.613E+01 -.158E+01 -.321E-03 0.560E-04 0.143E-03 -.424E+02 -.663E+02 -.175E+02 0.469E+02 0.724E+02 0.191E+02 -.447E+01 -.613E+01 -.158E+01 -.321E-03 -.560E-04 0.143E-03 0.424E+02 -.663E+02 0.175E+02 -.469E+02 0.724E+02 -.191E+02 0.447E+01 -.613E+01 0.158E+01 0.321E-03 -.560E-04 -.143E-03 -.627E+02 -.199E+02 0.450E+02 0.697E+02 0.198E+02 -.484E+02 -.700E+01 0.132E+00 0.333E+01 0.264E-03 0.221E-03 -.266E-04 0.627E+02 -.199E+02 -.450E+02 -.697E+02 0.198E+02 0.484E+02 0.700E+01 0.132E+00 -.333E+01 -.264E-03 0.221E-03 0.266E-04 0.627E+02 0.199E+02 -.450E+02 -.697E+02 -.198E+02 0.484E+02 0.700E+01 -.132E+00 -.333E+01 -.264E-03 -.221E-03 0.266E-04 -.627E+02 0.199E+02 0.450E+02 0.697E+02 -.198E+02 -.484E+02 -.700E+01 -.132E+00 0.333E+01 0.264E-03 -.221E-03 -.266E-04 -.165E+02 -.459E+02 -.232E+02 0.175E+02 0.495E+02 0.301E+02 -.980E+00 -.364E+01 -.690E+01 0.779E-04 0.140E-03 0.526E-04 0.165E+02 -.459E+02 0.232E+02 -.175E+02 0.495E+02 -.301E+02 0.980E+00 -.364E+01 0.690E+01 -.779E-04 0.140E-03 -.526E-04 0.165E+02 0.459E+02 0.232E+02 -.175E+02 -.495E+02 -.301E+02 0.980E+00 0.364E+01 0.690E+01 -.779E-04 -.140E-03 -.526E-04 -.165E+02 0.459E+02 -.232E+02 0.175E+02 -.495E+02 0.301E+02 -.980E+00 0.364E+01 -.690E+01 0.779E-04 -.140E-03 0.526E-04 -.346E+02 0.157E+02 0.595E+02 0.379E+02 -.132E+02 -.665E+02 -.328E+01 -.254E+01 0.699E+01 0.495E-03 0.288E-03 -.347E-03 0.346E+02 0.157E+02 -.595E+02 -.379E+02 -.132E+02 0.665E+02 0.328E+01 -.254E+01 -.699E+01 -.495E-03 0.288E-03 0.347E-03 0.346E+02 -.157E+02 -.595E+02 -.379E+02 0.132E+02 0.665E+02 0.328E+01 0.254E+01 -.699E+01 -.495E-03 -.288E-03 0.347E-03 -.346E+02 -.157E+02 0.595E+02 0.379E+02 0.132E+02 -.665E+02 -.328E+01 0.254E+01 0.699E+01 0.495E-03 -.288E-03 -.347E-03 -.449E+02 0.658E+02 -.148E+02 0.497E+02 -.715E+02 0.181E+02 -.479E+01 0.567E+01 -.330E+01 0.894E-03 -.311E-03 -.296E-03 0.449E+02 0.658E+02 0.148E+02 -.497E+02 -.715E+02 -.181E+02 0.479E+01 0.567E+01 0.330E+01 -.894E-03 -.311E-03 0.296E-03 0.449E+02 -.658E+02 0.148E+02 -.497E+02 0.715E+02 -.181E+02 0.479E+01 -.567E+01 0.330E+01 -.894E-03 0.311E-03 0.296E-03 -.449E+02 -.658E+02 -.148E+02 0.497E+02 0.715E+02 0.181E+02 -.479E+01 -.567E+01 -.330E+01 0.894E-03 0.311E-03 -.296E-03 -.102E+01 0.805E+02 -.532E+01 0.156E+01 -.882E+02 0.501E+01 -.571E+00 0.766E+01 0.301E+00 0.341E-03 -.716E-05 0.181E-03 0.102E+01 0.805E+02 0.532E+01 -.156E+01 -.882E+02 -.501E+01 0.571E+00 0.766E+01 -.301E+00 -.341E-03 -.716E-05 -.181E-03 0.102E+01 -.805E+02 0.532E+01 -.156E+01 0.882E+02 -.501E+01 0.571E+00 -.766E+01 -.301E+00 -.341E-03 0.716E-05 -.181E-03 -.102E+01 -.805E+02 -.532E+01 0.156E+01 0.882E+02 0.501E+01 -.571E+00 -.766E+01 0.301E+00 0.341E-03 0.716E-05 0.181E-03 0.431E+02 -.103E+02 0.220E+02 -.495E+02 0.119E+02 -.260E+02 0.646E+01 -.168E+01 0.396E+01 0.524E-03 0.654E-04 0.224E-03 -.431E+02 -.103E+02 -.220E+02 0.495E+02 0.119E+02 0.260E+02 -.646E+01 -.168E+01 -.396E+01 -.524E-03 0.654E-04 -.224E-03 -.431E+02 0.103E+02 -.220E+02 0.495E+02 -.119E+02 0.260E+02 -.646E+01 0.168E+01 -.396E+01 -.524E-03 -.654E-04 -.224E-03 0.431E+02 0.103E+02 0.220E+02 -.495E+02 -.119E+02 -.260E+02 0.646E+01 0.168E+01 0.396E+01 0.524E-03 -.654E-04 0.224E-03 -.590E+02 0.369E-05 0.178E+02 0.659E+02 -.284E-12 -.205E+02 -.691E+01 0.000E+00 0.264E+01 0.793E-04 0.129E-07 -.883E-04 0.590E+02 -.369E-05 -.178E+02 -.659E+02 0.277E-12 0.205E+02 0.691E+01 0.000E+00 -.264E+01 -.793E-04 -.129E-07 0.883E-04 0.122E+02 0.147E-05 -.803E+02 -.126E+02 -.766E-12 0.885E+02 0.324E+00 0.000E+00 -.812E+01 0.119E-03 0.914E-08 0.167E-03 -.122E+02 -.147E-05 0.803E+02 0.126E+02 0.756E-12 -.885E+02 -.324E+00 0.000E+00 0.812E+01 -.119E-03 -.914E-08 -.167E-03 ----------------------------------------------------------------------------------------------- -.919E-10 -.155E-09 -.234E-09 0.853E-13 -.147E-12 0.313E-12 -.186E-13 -.107E-13 0.178E-14 -.613E-11 0.678E-11 0.211E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35831 0.00000 3.87084 0.013024 -0.000000 -0.004562 5.50025 0.00000 5.51227 -0.013024 -0.000000 0.004562 2.98699 0.00000 8.95468 -0.006824 -0.000000 -0.007478 15.87156 0.00000 0.42843 0.006824 -0.000000 0.007478 22.84065 4.92937 7.87172 -0.005089 0.002892 -0.006672 15.72592 4.92937 1.43081 0.005089 0.002892 0.006672 5.87191 3.08432 1.47110 0.005089 -0.002892 0.006672 12.98664 3.08432 7.91201 -0.005089 -0.002892 -0.006672 9.42928 0.00000 4.69156 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.50227 4.00684 4.71170 0.000000 -0.000000 -0.000000 14.35628 4.00684 4.67141 0.000000 -0.000000 -0.000000 19.52073 3.99538 2.20970 -0.024564 -0.003528 0.000884 19.04583 3.99538 7.09283 0.024564 -0.003528 -0.000884 9.19182 4.01831 7.13312 0.024564 0.003528 -0.000884 9.66673 4.01831 2.24999 -0.024564 0.003528 0.000884 21.16114 5.30255 4.81963 -0.004740 -0.021229 0.013151 17.40542 5.30255 4.48290 0.004740 -0.021229 -0.013151 7.55142 2.71114 4.52319 0.004740 0.021229 -0.013151 11.30714 2.71114 4.85992 -0.004740 0.021229 0.013151 16.92137 2.72853 9.24966 0.000213 0.012720 -0.023033 21.64520 2.72853 0.05286 -0.000213 0.012720 0.023033 11.79119 5.28516 0.09316 -0.000213 -0.012720 0.023033 7.06736 5.28516 9.28995 0.000213 -0.012720 -0.023033 3.76291 0.00000 2.72156 -0.003228 -0.000000 -0.003334 15.09564 0.00000 6.66155 0.003228 -0.000000 0.003334 2.18788 0.00000 5.95917 -0.026797 -0.000000 -0.006601 16.67068 0.00000 3.42394 0.026797 -0.000000 0.006601 23.19941 6.24305 1.14993 0.012449 -0.001654 0.008985 15.36716 6.24305 8.15259 -0.012449 -0.001654 -0.008985 5.51315 1.77064 8.19289 -0.012449 0.001654 -0.008985 13.34540 1.77064 1.19022 0.012449 0.001654 0.008985 20.31785 3.83918 8.64913 -0.010597 -0.006243 -0.005117 18.24871 3.83918 0.65340 0.010597 -0.006243 0.005117 8.39471 4.17451 0.69369 0.010597 0.006243 0.005117 10.46385 4.17451 8.68942 -0.010597 0.006243 -0.005117 20.72604 4.16786 3.96369 -0.018313 0.001572 -0.030123 17.84052 4.16786 5.33883 0.018313 0.001572 0.030123 7.98652 3.84583 5.37913 0.018313 -0.001572 0.030123 10.87204 3.84583 4.00398 -0.018313 -0.001572 -0.030123 20.59152 5.15745 6.16997 -0.001314 0.020739 0.016853 17.97504 5.15745 3.13255 0.001314 0.020739 -0.016853 8.12104 2.85624 3.17284 0.001314 -0.020739 -0.016853 10.73751 2.85624 6.21027 -0.001314 -0.020739 0.016853 20.72279 6.59713 4.19517 0.016939 -0.010712 -0.011364 17.84377 6.59713 5.10736 -0.016939 -0.010712 0.011364 7.98977 1.41656 5.14765 -0.016939 0.010712 0.011364 10.86879 1.41656 4.23546 0.016939 0.010712 -0.011364 20.28678 1.42983 8.98493 0.009602 0.010282 -0.007239 18.27978 1.42983 0.31760 -0.009602 0.010282 0.007239 8.42577 6.58386 0.35789 -0.009602 -0.010282 0.007239 10.43278 6.58386 9.02522 0.009602 -0.010282 -0.007239 21.12828 2.95835 1.44215 -0.015051 0.002179 0.018286 17.43828 2.95835 7.86037 0.015051 0.002179 -0.018286 7.58428 5.05534 7.90066 0.015051 -0.002179 -0.018286 11.27428 5.05534 1.48245 -0.015051 -0.002179 0.018286 22.64757 5.35934 4.90410 0.001616 0.012712 -0.008545 15.91900 5.35934 4.39843 -0.001616 0.012712 0.008545 6.06499 2.65435 4.43872 -0.001616 -0.012712 0.008545 12.79356 2.65435 4.94439 0.001616 -0.012712 -0.008545 3.41018 2.69937 0.14851 -0.008676 -0.005237 -0.013390 15.44837 2.69937 9.23460 0.008676 -0.005237 0.013390 25.30238 5.31432 9.19431 0.008676 0.005237 0.013390 13.26419 5.31432 0.10822 -0.008676 0.005237 -0.013390 0.61235 0.00000 2.00119 -0.009475 -0.000000 0.000206 18.24620 0.00000 7.38192 0.009475 -0.000000 -0.000206 9.98094 0.00000 6.65066 -0.007019 -0.000000 -0.007744 8.87761 0.00000 2.73245 0.007019 -0.000000 0.007744 3.64304 2.74421 6.11394 -0.001322 -0.006844 -0.001975 15.21551 2.74421 3.26917 0.001322 -0.006844 0.001975 25.06951 5.26948 3.22887 0.001322 0.006844 0.001975 13.49705 5.26948 6.07365 -0.001322 0.006844 -0.001975 20.23174 5.82779 1.57556 0.000119 0.012223 -0.026296 18.33482 5.82779 7.72697 -0.000119 0.012223 0.026296 8.48082 2.18590 7.76726 -0.000119 -0.012223 0.026296 10.37773 2.18590 1.61585 0.000119 -0.012223 -0.026296 19.81476 2.37336 6.04986 0.000175 -0.003976 0.000320 18.75180 2.37336 3.25267 -0.000175 -0.003976 -0.000320 8.89780 5.64033 3.29296 -0.000175 0.003976 -0.000320 9.96076 5.64033 6.09015 0.000175 0.003976 0.000320 3.58686 3.00998 3.18908 -0.001638 -0.001184 0.016565 15.27170 3.00998 6.19403 0.001638 -0.001184 -0.016565 25.12570 5.00371 6.15374 0.001638 0.001184 -0.016565 13.44086 5.00371 3.14879 -0.001638 0.001184 0.016565 12.33004 0.00000 7.80224 -0.008869 -0.000000 0.023883 6.52851 0.00000 1.58087 0.008869 -0.000000 -0.023883 1.56449 0.00000 2.24509 -0.024228 -0.000000 0.009141 17.29406 0.00000 7.13802 0.024228 -0.000000 -0.009141 0.11157 0.00000 2.83314 -0.016800 -0.000000 -0.021950 18.74698 0.00000 6.54997 0.016800 -0.000000 0.021950 10.91530 0.00000 7.00370 0.000857 -0.000000 0.004216 7.94325 0.00000 2.37941 -0.000857 -0.000000 -0.004216 9.41746 0.00000 7.44283 0.007626 -0.000000 -0.005115 9.44109 0.00000 1.94028 -0.007626 -0.000000 0.005115 4.26882 2.45013 6.84593 -0.004087 -0.011380 0.008329 14.58973 2.45013 2.53718 0.004087 -0.011380 -0.008329 24.44374 5.56356 2.49689 0.004087 0.011380 -0.008329 14.12283 5.56356 6.80564 -0.004087 0.011380 0.008329 3.08442 1.95083 5.92131 -0.003169 0.004381 0.000978 15.77413 1.95083 3.46180 0.003169 0.004381 -0.000978 25.62814 6.06286 3.42151 0.003169 -0.004381 -0.000978 12.93843 6.06286 5.88102 -0.003169 -0.004381 0.000978 21.13673 5.81482 1.17262 -0.013557 -0.027357 -0.011981 17.42984 5.81482 8.12990 0.013557 -0.027357 0.011981 7.57583 2.19887 8.17019 0.013557 0.027357 0.011981 11.28272 2.19887 1.21292 -0.013557 0.027357 -0.011981 20.37703 6.28201 2.44068 0.004976 -0.015870 -0.000100 18.18954 6.28201 6.86185 -0.004976 -0.015870 0.000100 8.33553 1.73168 6.90214 -0.004976 0.015870 0.000100 10.52302 1.73168 2.48097 0.004976 0.015870 -0.000100 20.23131 2.67026 5.21047 0.030722 -0.009725 0.004490 18.33525 2.67026 4.09206 -0.030722 -0.009725 -0.004490 8.48125 5.34343 4.13235 -0.030722 0.009725 -0.004490 10.37731 5.34343 5.25076 0.030722 0.009725 0.004490 20.41069 1.69483 6.43367 -0.001277 -0.012070 -0.015041 18.15588 1.69483 2.86885 0.001277 -0.012070 0.015041 8.30187 6.31885 2.90914 0.001277 0.012070 0.015041 10.55668 6.31885 6.47397 -0.001277 0.012070 -0.015041 3.65261 2.02322 3.14455 -0.001886 -0.007798 -0.001178 15.20594 2.02322 6.23856 0.001886 -0.007798 0.001178 25.05995 5.99047 6.19827 0.001886 0.007798 0.001178 13.50662 5.99047 3.10425 -0.001886 0.007798 -0.001178 22.46708 3.21250 2.60076 0.010671 -0.004611 0.015074 16.09948 3.21250 6.70176 -0.010671 -0.004611 -0.015074 6.24548 4.80119 6.74205 -0.010671 0.004611 -0.015074 12.61307 4.80119 2.64106 0.010671 0.004611 0.015074 13.27052 0.00000 7.47755 -0.005291 -0.000000 0.021203 5.58803 0.00000 1.90556 0.005291 -0.000000 -0.021203 12.32205 0.00000 8.78339 -0.023907 -0.000000 0.018325 6.53650 0.00000 0.59972 0.023907 -0.000000 -0.018325 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2951658391 eV energy without entropy= -689.2951658391 energy(sigma->0) = -689.29516584 d Force = 0.1226138E-02[ 0.904E-03, 0.155E-02] d Energy = 0.1174114E-02 0.520E-04 d Force =-0.1158266E+01[-0.116E+01,-0.116E+01] d Ewald =-0.2057285E+01 0.899E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001174 1 .order -0.001179 -0.001524 -0.000834 (g-gl).g = 0.603E-02 g.g = 0.614E-02 gl.gl = 0.921E-02 g(Force) = 0.560E-02 g(Stress)= 0.531E-03 ortho = 0.147E-03 gamma = 0.65494 trial = 0.24451 opt step = 0.54037 (harmonic = 0.54037) maximal distance =0.00819622 next E = -689.295676 (d E = -0.00168) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1991363E-02 (-0.5061554E-01) number of electron 560.0000020 magnetization augmentation part 35.1268690 magnetization free energy = -0.676716652797E+03 energy without entropy= -0.676716652797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.9505168E-03 (-0.1210666E-02) number of electron 560.0000020 magnetization augmentation part 35.1218928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9550 0.9550 free energy = -0.676717603314E+03 energy without entropy= -0.676717603314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7410487E-04 (-0.2711244E-04) number of electron 560.0000020 magnetization augmentation part 35.1211816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 1.0830 1.8314 free energy = -0.676717529209E+03 energy without entropy= -0.676717529209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2085384E-04 (-0.1817095E-04) number of electron 560.0000020 magnetization augmentation part 35.1218459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 2.2539 0.9797 0.9797 free energy = -0.676717508356E+03 energy without entropy= -0.676717508356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.2434645E-05 (-0.3278367E-05) number of electron 560.0000020 magnetization augmentation part 35.1218459 magnetization free energy = -0.676717505921E+03 energy without entropy= -0.676717505921E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3789 2 -35.3789 3 -34.8687 4 -34.8687 5 -34.8219 6 -34.8219 7 -34.8219 8 -34.8219 9 -39.0021 10 -38.7855 11 -38.9131 12 -38.9131 13 -38.8663 14 -38.8664 15 -38.8663 16 -38.8664 17 -95.1149 18 -95.1149 19 -95.1149 20 -95.1149 21 -94.6205 22 -94.6205 23 -94.6205 24 -94.6205 25 -93.8083 26 -93.8083 27 -93.4570 28 -93.4570 29 -93.1400 30 -93.1400 31 -93.1400 32 -93.1400 33 -74.2267 34 -74.2267 35 -74.2267 36 -74.2267 37 -74.6637 38 -74.6637 39 -74.6637 40 -74.6637 41 -74.5598 42 -74.5597 43 -74.5598 44 -74.5597 45 -74.8068 46 -74.8068 47 -74.8068 48 -74.8068 49 -74.2464 50 -74.2464 51 -74.2464 52 -74.2464 53 -74.3155 54 -74.3155 55 -74.3155 56 -74.3155 57 -74.6983 58 -74.6983 59 -74.6983 60 -74.6983 61 -73.9781 62 -73.9781 63 -73.9781 64 -73.9781 65 -74.9675 66 -74.9675 67 -74.8006 68 -74.8006 69 -75.0667 70 -75.0667 71 -75.0667 72 -75.0667 73 -74.6704 74 -74.6704 75 -74.6704 76 -74.6704 77 -75.1614 78 -75.1614 79 -75.1614 80 -75.1614 81 -74.9446 82 -74.9446 83 -74.9446 84 -74.9446 85 -75.0487 86 -75.0487 87 -38.4877 88 -38.4877 89 -38.9197 90 -38.9197 91 -37.9574 92 -37.9574 93 -38.8501 94 -38.8501 95 -38.1561 96 -38.1561 97 -38.1561 98 -38.1561 99 -38.5969 100 -38.5969 101 -38.5969 102 -38.5969 103 -38.0251 104 -38.0251 105 -38.0251 106 -38.0251 107 -38.3213 108 -38.3214 109 -38.3213 110 -38.3214 111 -38.7225 112 -38.7224 113 -38.7225 114 -38.7224 115 -38.7261 116 -38.7261 117 -38.7261 118 -38.7261 119 -38.4456 120 -38.4456 121 -38.4456 122 -38.4456 123 -38.1873 124 -38.1873 125 -38.1873 126 -38.1873 127 -38.4920 128 -38.4920 129 -38.7356 130 -38.7356 E-fermi : -0.0673 XC(G=0): -8.6392 alpha+bet : -7.8842 Fermi energy: -0.0672913838 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1010 2.00000 2 -28.1010 2.00000 3 -27.6149 2.00000 4 -27.6147 2.00000 5 -27.5615 2.00000 6 -27.5613 2.00000 7 -27.5547 2.00000 8 -27.5547 2.00000 9 -23.5648 2.00000 10 -23.5549 2.00000 11 -23.4915 2.00000 12 -23.4880 2.00000 13 -23.0595 2.00000 14 -23.0544 2.00000 15 -23.0037 2.00000 16 -22.9991 2.00000 17 -19.9612 2.00000 18 -19.9439 2.00000 19 -19.8623 2.00000 20 -19.8494 2.00000 21 -19.7996 2.00000 22 -19.7984 2.00000 23 -19.7955 2.00000 24 -19.7725 2.00000 25 -19.6730 2.00000 26 -19.6710 2.00000 27 -19.6420 2.00000 28 -19.6406 2.00000 29 -19.6334 2.00000 30 -19.6104 2.00000 31 -19.5831 2.00000 32 -19.5811 2.00000 33 -19.5637 2.00000 34 -19.5593 2.00000 35 -19.5399 2.00000 36 -19.5024 2.00000 37 -19.3720 2.00000 38 -19.3555 2.00000 39 -19.3265 2.00000 40 -19.3126 2.00000 41 -19.3057 2.00000 42 -19.3023 2.00000 43 -19.2533 2.00000 44 -19.2402 2.00000 45 -19.2360 2.00000 46 -19.2278 2.00000 47 -19.1954 2.00000 48 -19.1951 2.00000 49 -19.1471 2.00000 50 -19.1328 2.00000 51 -18.9084 2.00000 52 -18.8674 2.00000 53 -18.8479 2.00000 54 -18.8361 2.00000 55 -18.8279 2.00000 56 -18.8092 2.00000 57 -18.7921 2.00000 58 -18.7893 2.00000 59 -18.7573 2.00000 60 -18.7456 2.00000 61 -18.7073 2.00000 62 -18.6890 2.00000 63 -13.4842 2.00000 64 -13.4830 2.00000 65 -13.0630 2.00000 66 -13.0614 2.00000 67 -12.9130 2.00000 68 -12.9101 2.00000 69 -12.7723 2.00000 70 -12.7697 2.00000 71 -11.6188 2.00000 72 -11.6185 2.00000 73 -11.6028 2.00000 74 -11.6005 2.00000 75 -11.5671 2.00000 76 -11.5670 2.00000 77 -11.1727 2.00000 78 -11.1638 2.00000 79 -11.1561 2.00000 80 -11.1468 2.00000 81 -11.1340 2.00000 82 -11.1302 2.00000 83 -11.1243 2.00000 84 -11.1144 2.00000 85 -11.1051 2.00000 86 -11.0996 2.00000 87 -11.0820 2.00000 88 -11.0783 2.00000 89 -11.0557 2.00000 90 -11.0531 2.00000 91 -11.0528 2.00000 92 -11.0506 2.00000 93 -11.0410 2.00000 94 -11.0398 2.00000 95 -9.5926 2.00000 96 -9.4055 2.00000 97 -9.3570 2.00000 98 -9.1816 2.00000 99 -8.9887 2.00000 100 -8.7531 2.00000 101 -8.7477 2.00000 102 -8.6247 2.00000 103 -8.0962 2.00000 104 -8.0155 2.00000 105 -7.7807 2.00000 106 -7.7745 2.00000 107 -7.7525 2.00000 108 -7.7443 2.00000 109 -7.6746 2.00000 110 -7.6607 2.00000 111 -7.5514 2.00000 112 -7.5470 2.00000 113 -7.5281 2.00000 114 -7.4874 2.00000 115 -7.4817 2.00000 116 -7.4479 2.00000 117 -7.4377 2.00000 118 -7.4187 2.00000 119 -7.3957 2.00000 120 -7.2877 2.00000 121 -7.2830 2.00000 122 -7.2426 2.00000 123 -7.1586 2.00000 124 -7.1241 2.00000 125 -7.0618 2.00000 126 -7.0143 2.00000 127 -6.9889 2.00000 128 -6.8387 2.00000 129 -6.8384 2.00000 130 -6.7374 2.00000 131 -6.6914 2.00000 132 -6.6844 2.00000 133 -6.6689 2.00000 134 -6.6193 2.00000 135 -6.5698 2.00000 136 -6.5580 2.00000 137 -6.4219 2.00000 138 -6.3594 2.00000 139 -6.2758 2.00000 140 -6.2613 2.00000 141 -6.2374 2.00000 142 -6.1242 2.00000 143 -6.1162 2.00000 144 -6.1086 2.00000 145 -5.9071 2.00000 146 -5.8975 2.00000 147 -5.7268 2.00000 148 -5.6857 2.00000 149 -5.4386 2.00000 150 -5.3961 2.00000 151 -5.2394 2.00000 152 -5.2109 2.00000 153 -5.0280 2.00000 154 -4.9482 2.00000 155 -4.9379 2.00000 156 -4.7990 2.00000 157 -4.7831 2.00000 158 -4.7492 2.00000 159 -4.6519 2.00000 160 -4.6363 2.00000 161 -4.6042 2.00000 162 -4.5495 2.00000 163 -4.5183 2.00000 164 -4.4925 2.00000 165 -4.3707 2.00000 166 -4.3558 2.00000 167 -4.1775 2.00000 168 -4.1576 2.00000 169 -3.9123 2.00000 170 -3.8061 2.00000 171 -3.7996 2.00000 172 -3.7828 2.00000 173 -3.7057 2.00000 174 -3.6766 2.00000 175 -3.6151 2.00000 176 -3.5701 2.00000 177 -3.4970 2.00000 178 -3.4671 2.00000 179 -3.4609 2.00000 180 -3.3980 2.00000 181 -3.3359 2.00000 182 -3.2880 2.00000 183 -3.2677 2.00000 184 -3.2483 2.00000 185 -3.2336 2.00000 186 -3.2329 2.00000 187 -3.1815 2.00000 188 -3.1740 2.00000 189 -3.1066 2.00000 190 -3.1034 2.00000 191 -3.0985 2.00000 192 -3.0203 2.00000 193 -2.9619 2.00000 194 -2.9576 2.00000 195 -2.8950 2.00000 196 -2.8600 2.00000 197 -2.8430 2.00000 198 -2.8250 2.00000 199 -2.7828 2.00000 200 -2.7473 2.00000 201 -2.7462 2.00000 202 -2.7221 2.00000 203 -2.5671 2.00000 204 -2.5260 2.00000 205 -2.5242 2.00000 206 -2.4910 2.00000 207 -2.4895 2.00000 208 -2.4745 2.00000 209 -2.3874 2.00000 210 -2.3528 2.00000 211 -2.3360 2.00000 212 -2.3237 2.00000 213 -2.2877 2.00000 214 -2.2727 2.00000 215 -2.2507 2.00000 216 -2.2216 2.00000 217 -2.1639 2.00000 218 -2.1326 2.00000 219 -2.0186 2.00000 220 -1.9750 2.00000 221 -1.9425 2.00000 222 -1.9358 2.00000 223 -1.8495 2.00000 224 -1.8257 2.00000 225 -1.8036 2.00000 226 -1.7999 2.00000 227 -1.7662 2.00000 228 -1.6860 2.00000 229 -1.6451 2.00000 230 -1.6447 2.00000 231 -1.6003 2.00000 232 -1.5756 2.00000 233 -1.5577 2.00000 234 -1.5516 2.00000 235 -1.4343 2.00000 236 -1.4112 2.00000 237 -1.3858 2.00000 238 -1.3545 2.00000 239 -1.3392 2.00000 240 -1.3360 2.00000 241 -1.3009 2.00000 242 -1.2985 2.00000 243 -1.2964 2.00000 244 -1.2789 2.00000 245 -1.2526 2.00000 246 -1.2225 2.00000 247 -1.1970 2.00000 248 -1.1954 2.00000 249 -1.1562 2.00000 250 -1.1487 2.00000 251 -1.1105 2.00000 252 -1.0729 2.00000 253 -1.0674 2.00000 254 -1.0499 2.00000 255 -1.0420 2.00000 256 -0.9887 2.00000 257 -0.9805 2.00000 258 -0.9446 2.00000 259 -0.9142 2.00000 260 -0.9142 2.00000 261 -0.9036 2.00000 262 -0.8968 2.00000 263 -0.8834 2.00000 264 -0.8625 2.00000 265 -0.8587 2.00000 266 -0.8434 2.00000 267 -0.7909 2.00000 268 -0.7451 2.00000 269 -0.7059 2.00000 270 -0.6751 2.00000 271 -0.6565 2.00000 272 -0.6461 2.00000 273 -0.6273 2.00000 274 -0.6195 2.00000 275 -0.5808 2.00000 276 -0.5609 2.00000 277 -0.4861 2.00000 278 -0.4793 2.00000 279 -0.3806 2.00000 280 -0.3450 2.00000 281 4.6417 0.00000 282 5.7683 0.00000 283 5.9275 0.00000 284 6.3616 0.00000 285 6.3741 0.00000 286 6.5386 0.00000 287 6.5401 0.00000 288 6.6653 0.00000 289 6.8303 0.00000 290 6.8793 0.00000 291 7.1092 0.00000 292 7.1290 0.00000 293 7.1658 0.00000 294 7.2236 0.00000 295 7.2746 0.00000 296 7.3319 0.00000 297 7.3374 0.00000 298 7.3740 0.00000 299 7.6584 0.00000 300 7.6922 0.00000 301 7.7192 0.00000 302 7.7233 0.00000 303 7.7255 0.00000 304 7.7692 0.00000 305 7.7692 0.00000 306 7.8422 0.00000 307 7.8710 0.00000 308 7.8909 0.00000 309 7.8987 0.00000 310 7.9322 0.00000 311 7.9565 0.00000 312 7.9681 0.00000 313 7.9917 0.00000 314 8.0278 0.00000 315 8.0922 0.00000 316 8.0939 0.00000 317 8.1114 0.00000 318 8.1648 0.00000 319 8.1771 0.00000 320 8.1863 0.00000 321 8.2401 0.00000 322 8.2695 0.00000 323 8.3044 0.00000 324 8.3975 0.00000 325 8.4185 0.00000 326 8.4231 0.00000 327 8.4283 0.00000 328 8.4288 0.00000 329 8.5298 0.00000 330 8.5339 0.00000 331 8.6224 0.00000 332 8.6252 0.00000 333 8.6489 0.00000 334 8.6847 0.00000 335 8.7111 0.00000 336 8.7646 0.00000 337 8.8133 0.00000 338 8.8317 0.00000 339 8.8985 0.00000 340 8.9173 0.00000 341 8.9271 0.00000 342 8.9391 0.00000 343 8.9849 0.00000 344 9.0150 0.00000 345 9.0355 0.00000 346 9.0998 0.00000 347 9.1235 0.00000 348 9.1249 0.00000 349 9.1609 0.00000 350 9.1951 0.00000 351 9.1980 0.00000 352 9.2495 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1010 2.00000 2 -28.1010 2.00000 3 -27.6148 2.00000 4 -27.6148 2.00000 5 -27.5614 2.00000 6 -27.5614 2.00000 7 -27.5547 2.00000 8 -27.5547 2.00000 9 -23.5640 2.00000 10 -23.5557 2.00000 11 -23.4923 2.00000 12 -23.4872 2.00000 13 -23.0601 2.00000 14 -23.0539 2.00000 15 -23.0031 2.00000 16 -22.9998 2.00000 17 -19.9582 2.00000 18 -19.9474 2.00000 19 -19.8607 2.00000 20 -19.8481 2.00000 21 -19.8020 2.00000 22 -19.7982 2.00000 23 -19.7955 2.00000 24 -19.7739 2.00000 25 -19.6717 2.00000 26 -19.6708 2.00000 27 -19.6407 2.00000 28 -19.6391 2.00000 29 -19.6368 2.00000 30 -19.6059 2.00000 31 -19.5911 2.00000 32 -19.5829 2.00000 33 -19.5609 2.00000 34 -19.5574 2.00000 35 -19.5401 2.00000 36 -19.5015 2.00000 37 -19.3713 2.00000 38 -19.3558 2.00000 39 -19.3268 2.00000 40 -19.3095 2.00000 41 -19.3077 2.00000 42 -19.3033 2.00000 43 -19.2477 2.00000 44 -19.2437 2.00000 45 -19.2397 2.00000 46 -19.2286 2.00000 47 -19.1984 2.00000 48 -19.1888 2.00000 49 -19.1440 2.00000 50 -19.1365 2.00000 51 -18.9082 2.00000 52 -18.8680 2.00000 53 -18.8478 2.00000 54 -18.8366 2.00000 55 -18.8282 2.00000 56 -18.8084 2.00000 57 -18.7919 2.00000 58 -18.7886 2.00000 59 -18.7578 2.00000 60 -18.7455 2.00000 61 -18.7075 2.00000 62 -18.6890 2.00000 63 -13.4838 2.00000 64 -13.4834 2.00000 65 -13.0632 2.00000 66 -13.0610 2.00000 67 -12.9119 2.00000 68 -12.9114 2.00000 69 -12.7712 2.00000 70 -12.7706 2.00000 71 -11.6191 2.00000 72 -11.6186 2.00000 73 -11.6020 2.00000 74 -11.6012 2.00000 75 -11.5671 2.00000 76 -11.5670 2.00000 77 -11.1694 2.00000 78 -11.1693 2.00000 79 -11.1521 2.00000 80 -11.1516 2.00000 81 -11.1276 2.00000 82 -11.1269 2.00000 83 -11.1248 2.00000 84 -11.1238 2.00000 85 -11.1008 2.00000 86 -11.1005 2.00000 87 -11.0803 2.00000 88 -11.0803 2.00000 89 -11.0552 2.00000 90 -11.0549 2.00000 91 -11.0516 2.00000 92 -11.0515 2.00000 93 -11.0403 2.00000 94 -11.0403 2.00000 95 -9.5865 2.00000 96 -9.4154 2.00000 97 -9.3519 2.00000 98 -9.1951 2.00000 99 -8.9508 2.00000 100 -8.7968 2.00000 101 -8.7384 2.00000 102 -8.6179 2.00000 103 -8.0699 2.00000 104 -8.0444 2.00000 105 -7.7917 2.00000 106 -7.7782 2.00000 107 -7.7399 2.00000 108 -7.7220 2.00000 109 -7.6865 2.00000 110 -7.6234 2.00000 111 -7.6081 2.00000 112 -7.5496 2.00000 113 -7.5194 2.00000 114 -7.5065 2.00000 115 -7.4801 2.00000 116 -7.4232 2.00000 117 -7.4124 2.00000 118 -7.4108 2.00000 119 -7.3876 2.00000 120 -7.3338 2.00000 121 -7.2677 2.00000 122 -7.2131 2.00000 123 -7.1739 2.00000 124 -7.1423 2.00000 125 -7.0461 2.00000 126 -7.0155 2.00000 127 -6.9710 2.00000 128 -6.9651 2.00000 129 -6.7861 2.00000 130 -6.7314 2.00000 131 -6.6780 2.00000 132 -6.6732 2.00000 133 -6.6534 2.00000 134 -6.6098 2.00000 135 -6.5680 2.00000 136 -6.5550 2.00000 137 -6.4443 2.00000 138 -6.3541 2.00000 139 -6.2825 2.00000 140 -6.2520 2.00000 141 -6.2484 2.00000 142 -6.1279 2.00000 143 -6.1119 2.00000 144 -6.1092 2.00000 145 -5.9158 2.00000 146 -5.8895 2.00000 147 -5.7182 2.00000 148 -5.6928 2.00000 149 -5.4243 2.00000 150 -5.4049 2.00000 151 -5.2637 2.00000 152 -5.2090 2.00000 153 -5.0055 2.00000 154 -4.9853 2.00000 155 -4.8596 2.00000 156 -4.8197 2.00000 157 -4.7469 2.00000 158 -4.7215 2.00000 159 -4.7039 2.00000 160 -4.6524 2.00000 161 -4.6275 2.00000 162 -4.5470 2.00000 163 -4.4972 2.00000 164 -4.4949 2.00000 165 -4.3802 2.00000 166 -4.3673 2.00000 167 -4.1855 2.00000 168 -4.1527 2.00000 169 -3.9260 2.00000 170 -3.8154 2.00000 171 -3.7903 2.00000 172 -3.7684 2.00000 173 -3.6989 2.00000 174 -3.6844 2.00000 175 -3.6193 2.00000 176 -3.5922 2.00000 177 -3.4814 2.00000 178 -3.4790 2.00000 179 -3.4590 2.00000 180 -3.4136 2.00000 181 -3.3322 2.00000 182 -3.2889 2.00000 183 -3.2643 2.00000 184 -3.2495 2.00000 185 -3.2032 2.00000 186 -3.2015 2.00000 187 -3.1780 2.00000 188 -3.1511 2.00000 189 -3.1508 2.00000 190 -3.1057 2.00000 191 -3.0832 2.00000 192 -3.0191 2.00000 193 -2.9720 2.00000 194 -2.9516 2.00000 195 -2.9374 2.00000 196 -2.8656 2.00000 197 -2.8456 2.00000 198 -2.7933 2.00000 199 -2.7604 2.00000 200 -2.7590 2.00000 201 -2.7557 2.00000 202 -2.7058 2.00000 203 -2.5388 2.00000 204 -2.5287 2.00000 205 -2.5202 2.00000 206 -2.5087 2.00000 207 -2.4861 2.00000 208 -2.4846 2.00000 209 -2.3988 2.00000 210 -2.3545 2.00000 211 -2.3280 2.00000 212 -2.3235 2.00000 213 -2.2812 2.00000 214 -2.2659 2.00000 215 -2.2549 2.00000 216 -2.2287 2.00000 217 -2.1558 2.00000 218 -2.1399 2.00000 219 -2.0057 2.00000 220 -1.9887 2.00000 221 -1.9751 2.00000 222 -1.9449 2.00000 223 -1.8421 2.00000 224 -1.8241 2.00000 225 -1.8046 2.00000 226 -1.7778 2.00000 227 -1.7565 2.00000 228 -1.6978 2.00000 229 -1.6520 2.00000 230 -1.6490 2.00000 231 -1.5863 2.00000 232 -1.5790 2.00000 233 -1.5659 2.00000 234 -1.5181 2.00000 235 -1.4638 2.00000 236 -1.3944 2.00000 237 -1.3823 2.00000 238 -1.3711 2.00000 239 -1.3398 2.00000 240 -1.3237 2.00000 241 -1.3146 2.00000 242 -1.3045 2.00000 243 -1.2878 2.00000 244 -1.2597 2.00000 245 -1.2508 2.00000 246 -1.2506 2.00000 247 -1.1852 2.00000 248 -1.1761 2.00000 249 -1.1744 2.00000 250 -1.1286 2.00000 251 -1.0963 2.00000 252 -1.0951 2.00000 253 -1.0846 2.00000 254 -1.0607 2.00000 255 -1.0435 2.00000 256 -0.9843 2.00000 257 -0.9706 2.00000 258 -0.9454 2.00000 259 -0.9444 2.00000 260 -0.9193 2.00000 261 -0.9166 2.00000 262 -0.8905 2.00000 263 -0.8742 2.00000 264 -0.8701 2.00000 265 -0.8227 2.00000 266 -0.8183 2.00000 267 -0.7975 2.00000 268 -0.7377 2.00000 269 -0.6976 2.00000 270 -0.6738 2.00000 271 -0.6656 2.00000 272 -0.6473 2.00000 273 -0.6392 2.00000 274 -0.6273 2.00000 275 -0.5778 2.00000 276 -0.5709 2.00000 277 -0.5291 2.00000 278 -0.4084 2.00000 279 -0.3916 2.00000 280 -0.3687 2.00000 281 5.0192 0.00000 282 5.1275 0.00000 283 6.0898 0.00000 284 6.1277 0.00000 285 6.4766 0.00000 286 6.5382 0.00000 287 6.5477 0.00000 288 6.7474 0.00000 289 6.9297 0.00000 290 7.0764 0.00000 291 7.0897 0.00000 292 7.1134 0.00000 293 7.2301 0.00000 294 7.2455 0.00000 295 7.3016 0.00000 296 7.3749 0.00000 297 7.3927 0.00000 298 7.5324 0.00000 299 7.5338 0.00000 300 7.5574 0.00000 301 7.6186 0.00000 302 7.6763 0.00000 303 7.7289 0.00000 304 7.7375 0.00000 305 7.7915 0.00000 306 7.7935 0.00000 307 7.8435 0.00000 308 7.8769 0.00000 309 7.8929 0.00000 310 7.9108 0.00000 311 7.9517 0.00000 312 7.9533 0.00000 313 8.0186 0.00000 314 8.0296 0.00000 315 8.0571 0.00000 316 8.0754 0.00000 317 8.1438 0.00000 318 8.1855 0.00000 319 8.2022 0.00000 320 8.2419 0.00000 321 8.2560 0.00000 322 8.2639 0.00000 323 8.3309 0.00000 324 8.3489 0.00000 325 8.3701 0.00000 326 8.3932 0.00000 327 8.4094 0.00000 328 8.4312 0.00000 329 8.4987 0.00000 330 8.5306 0.00000 331 8.5687 0.00000 332 8.5713 0.00000 333 8.6455 0.00000 334 8.7301 0.00000 335 8.7342 0.00000 336 8.8215 0.00000 337 8.8224 0.00000 338 8.8347 0.00000 339 8.8610 0.00000 340 8.9253 0.00000 341 8.9448 0.00000 342 8.9500 0.00000 343 8.9723 0.00000 344 8.9877 0.00000 345 9.0317 0.00000 346 9.0559 0.00000 347 9.1356 0.00000 348 9.1555 0.00000 349 9.1879 0.00000 350 9.2118 0.00000 351 9.2287 0.00000 352 9.2460 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1010 2.00000 2 -28.1010 2.00000 3 -27.6149 2.00000 4 -27.6147 2.00000 5 -27.5615 2.00000 6 -27.5613 2.00000 7 -27.5547 2.00000 8 -27.5547 2.00000 9 -23.5633 2.00000 10 -23.5565 2.00000 11 -23.4932 2.00000 12 -23.4863 2.00000 13 -23.0607 2.00000 14 -23.0533 2.00000 15 -23.0025 2.00000 16 -23.0004 2.00000 17 -19.9627 2.00000 18 -19.9422 2.00000 19 -19.8601 2.00000 20 -19.8483 2.00000 21 -19.8025 2.00000 22 -19.7970 2.00000 23 -19.7937 2.00000 24 -19.7778 2.00000 25 -19.6748 2.00000 26 -19.6669 2.00000 27 -19.6417 2.00000 28 -19.6390 2.00000 29 -19.6366 2.00000 30 -19.6110 2.00000 31 -19.5893 2.00000 32 -19.5835 2.00000 33 -19.5582 2.00000 34 -19.5563 2.00000 35 -19.5425 2.00000 36 -19.5006 2.00000 37 -19.3683 2.00000 38 -19.3571 2.00000 39 -19.3277 2.00000 40 -19.3127 2.00000 41 -19.3049 2.00000 42 -19.3034 2.00000 43 -19.2457 2.00000 44 -19.2413 2.00000 45 -19.2392 2.00000 46 -19.2358 2.00000 47 -19.2009 2.00000 48 -19.1826 2.00000 49 -19.1415 2.00000 50 -19.1407 2.00000 51 -18.9079 2.00000 52 -18.8687 2.00000 53 -18.8475 2.00000 54 -18.8375 2.00000 55 -18.8283 2.00000 56 -18.8076 2.00000 57 -18.7921 2.00000 58 -18.7880 2.00000 59 -18.7583 2.00000 60 -18.7454 2.00000 61 -18.7078 2.00000 62 -18.6890 2.00000 63 -13.4846 2.00000 64 -13.4827 2.00000 65 -13.0635 2.00000 66 -13.0606 2.00000 67 -12.9125 2.00000 68 -12.9106 2.00000 69 -12.7727 2.00000 70 -12.7691 2.00000 71 -11.6197 2.00000 72 -11.6183 2.00000 73 -11.6019 2.00000 74 -11.6013 2.00000 75 -11.5672 2.00000 76 -11.5669 2.00000 77 -11.1724 2.00000 78 -11.1641 2.00000 79 -11.1564 2.00000 80 -11.1461 2.00000 81 -11.1334 2.00000 82 -11.1312 2.00000 83 -11.1238 2.00000 84 -11.1157 2.00000 85 -11.1060 2.00000 86 -11.0991 2.00000 87 -11.0821 2.00000 88 -11.0781 2.00000 89 -11.0564 2.00000 90 -11.0537 2.00000 91 -11.0525 2.00000 92 -11.0500 2.00000 93 -11.0409 2.00000 94 -11.0399 2.00000 95 -9.5874 2.00000 96 -9.4067 2.00000 97 -9.3543 2.00000 98 -9.1901 2.00000 99 -8.9582 2.00000 100 -8.7904 2.00000 101 -8.7900 2.00000 102 -8.5700 2.00000 103 -8.0861 2.00000 104 -8.0122 2.00000 105 -7.8046 2.00000 106 -7.8024 2.00000 107 -7.7263 2.00000 108 -7.7139 2.00000 109 -7.6942 2.00000 110 -7.6631 2.00000 111 -7.5963 2.00000 112 -7.5086 2.00000 113 -7.5060 2.00000 114 -7.4947 2.00000 115 -7.4646 2.00000 116 -7.4561 2.00000 117 -7.4394 2.00000 118 -7.3919 2.00000 119 -7.3691 2.00000 120 -7.3447 2.00000 121 -7.2686 2.00000 122 -7.2349 2.00000 123 -7.1963 2.00000 124 -7.1367 2.00000 125 -7.0612 2.00000 126 -7.0077 2.00000 127 -6.9444 2.00000 128 -6.9137 2.00000 129 -6.8659 2.00000 130 -6.7404 2.00000 131 -6.6703 2.00000 132 -6.6657 2.00000 133 -6.6495 2.00000 134 -6.5880 2.00000 135 -6.5762 2.00000 136 -6.5461 2.00000 137 -6.4250 2.00000 138 -6.3830 2.00000 139 -6.2796 2.00000 140 -6.2524 2.00000 141 -6.2441 2.00000 142 -6.1255 2.00000 143 -6.1216 2.00000 144 -6.1025 2.00000 145 -5.9263 2.00000 146 -5.8805 2.00000 147 -5.7092 2.00000 148 -5.6974 2.00000 149 -5.4569 2.00000 150 -5.3609 2.00000 151 -5.2852 2.00000 152 -5.2076 2.00000 153 -5.0345 2.00000 154 -4.9557 2.00000 155 -4.8703 2.00000 156 -4.7868 2.00000 157 -4.7151 2.00000 158 -4.7080 2.00000 159 -4.6917 2.00000 160 -4.6869 2.00000 161 -4.6480 2.00000 162 -4.5727 2.00000 163 -4.5427 2.00000 164 -4.4348 2.00000 165 -4.3871 2.00000 166 -4.3759 2.00000 167 -4.1897 2.00000 168 -4.1483 2.00000 169 -3.9425 2.00000 170 -3.7957 2.00000 171 -3.7825 2.00000 172 -3.7814 2.00000 173 -3.7175 2.00000 174 -3.6883 2.00000 175 -3.5994 2.00000 176 -3.5705 2.00000 177 -3.4939 2.00000 178 -3.4874 2.00000 179 -3.4383 2.00000 180 -3.4220 2.00000 181 -3.3434 2.00000 182 -3.3001 2.00000 183 -3.2541 2.00000 184 -3.2530 2.00000 185 -3.2170 2.00000 186 -3.1871 2.00000 187 -3.1834 2.00000 188 -3.1657 2.00000 189 -3.1159 2.00000 190 -3.1123 2.00000 191 -3.0685 2.00000 192 -3.0651 2.00000 193 -2.9772 2.00000 194 -2.9371 2.00000 195 -2.8960 2.00000 196 -2.8550 2.00000 197 -2.8267 2.00000 198 -2.7912 2.00000 199 -2.7883 2.00000 200 -2.7816 2.00000 201 -2.7308 2.00000 202 -2.7052 2.00000 203 -2.5675 2.00000 204 -2.5345 2.00000 205 -2.5147 2.00000 206 -2.4954 2.00000 207 -2.4911 2.00000 208 -2.4571 2.00000 209 -2.4089 2.00000 210 -2.3589 2.00000 211 -2.3554 2.00000 212 -2.2907 2.00000 213 -2.2684 2.00000 214 -2.2646 2.00000 215 -2.2579 2.00000 216 -2.2386 2.00000 217 -2.1552 2.00000 218 -2.1491 2.00000 219 -2.0219 2.00000 220 -1.9845 2.00000 221 -1.9354 2.00000 222 -1.9135 2.00000 223 -1.8548 2.00000 224 -1.8466 2.00000 225 -1.8382 2.00000 226 -1.7985 2.00000 227 -1.7505 2.00000 228 -1.6983 2.00000 229 -1.6534 2.00000 230 -1.6300 2.00000 231 -1.5892 2.00000 232 -1.5799 2.00000 233 -1.5730 2.00000 234 -1.5054 2.00000 235 -1.4438 2.00000 236 -1.4327 2.00000 237 -1.3725 2.00000 238 -1.3714 2.00000 239 -1.3353 2.00000 240 -1.3317 2.00000 241 -1.3236 2.00000 242 -1.3131 2.00000 243 -1.3091 2.00000 244 -1.2608 2.00000 245 -1.2579 2.00000 246 -1.2211 2.00000 247 -1.2174 2.00000 248 -1.1626 2.00000 249 -1.1521 2.00000 250 -1.1364 2.00000 251 -1.1119 2.00000 252 -1.0660 2.00000 253 -1.0595 2.00000 254 -1.0508 2.00000 255 -1.0170 2.00000 256 -0.9931 2.00000 257 -0.9848 2.00000 258 -0.9670 2.00000 259 -0.9626 2.00000 260 -0.9410 2.00000 261 -0.9062 2.00000 262 -0.8762 2.00000 263 -0.8716 2.00000 264 -0.8691 2.00000 265 -0.8287 2.00000 266 -0.8014 2.00000 267 -0.7906 2.00000 268 -0.7382 2.00000 269 -0.6985 2.00000 270 -0.6928 2.00000 271 -0.6672 2.00000 272 -0.6474 2.00000 273 -0.6353 2.00000 274 -0.6231 2.00000 275 -0.5831 2.00000 276 -0.5675 2.00000 277 -0.5197 2.00000 278 -0.4515 2.00000 279 -0.3867 2.00000 280 -0.3395 2.00000 281 5.2258 0.00000 282 5.3481 0.00000 283 5.3815 0.00000 284 6.0029 0.00000 285 6.4758 0.00000 286 6.6144 0.00000 287 6.8145 0.00000 288 6.8322 0.00000 289 6.9984 0.00000 290 7.1022 0.00000 291 7.1154 0.00000 292 7.1549 0.00000 293 7.1598 0.00000 294 7.3384 0.00000 295 7.3493 0.00000 296 7.3606 0.00000 297 7.3920 0.00000 298 7.4448 0.00000 299 7.5681 0.00000 300 7.5757 0.00000 301 7.5828 0.00000 302 7.6730 0.00000 303 7.7065 0.00000 304 7.7102 0.00000 305 7.7774 0.00000 306 7.8058 0.00000 307 7.8233 0.00000 308 7.8336 0.00000 309 7.8812 0.00000 310 7.8954 0.00000 311 7.9265 0.00000 312 7.9709 0.00000 313 8.0139 0.00000 314 8.0187 0.00000 315 8.0949 0.00000 316 8.1009 0.00000 317 8.1628 0.00000 318 8.1748 0.00000 319 8.1940 0.00000 320 8.1986 0.00000 321 8.2231 0.00000 322 8.2476 0.00000 323 8.3692 0.00000 324 8.3919 0.00000 325 8.3974 0.00000 326 8.4265 0.00000 327 8.4507 0.00000 328 8.4857 0.00000 329 8.4866 0.00000 330 8.5367 0.00000 331 8.5776 0.00000 332 8.6262 0.00000 333 8.6819 0.00000 334 8.7366 0.00000 335 8.7568 0.00000 336 8.7622 0.00000 337 8.7797 0.00000 338 8.8002 0.00000 339 8.8107 0.00000 340 8.8393 0.00000 341 8.8397 0.00000 342 8.9008 0.00000 343 8.9330 0.00000 344 8.9910 0.00000 345 9.0330 0.00000 346 9.0360 0.00000 347 9.0469 0.00000 348 9.0839 0.00000 349 9.1297 0.00000 350 9.1983 0.00000 351 9.2706 0.00000 352 9.2877 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1010 2.00000 2 -28.1010 2.00000 3 -27.6149 2.00000 4 -27.6147 2.00000 5 -27.5615 2.00000 6 -27.5613 2.00000 7 -27.5547 2.00000 8 -27.5547 2.00000 9 -23.5646 2.00000 10 -23.5547 2.00000 11 -23.4914 2.00000 12 -23.4879 2.00000 13 -23.0597 2.00000 14 -23.0546 2.00000 15 -23.0038 2.00000 16 -22.9992 2.00000 17 -19.9658 2.00000 18 -19.9487 2.00000 19 -19.8590 2.00000 20 -19.8519 2.00000 21 -19.8000 2.00000 22 -19.7976 2.00000 23 -19.7966 2.00000 24 -19.7617 2.00000 25 -19.6739 2.00000 26 -19.6707 2.00000 27 -19.6410 2.00000 28 -19.6325 2.00000 29 -19.6303 2.00000 30 -19.6183 2.00000 31 -19.5874 2.00000 32 -19.5805 2.00000 33 -19.5645 2.00000 34 -19.5572 2.00000 35 -19.5496 2.00000 36 -19.4899 2.00000 37 -19.3708 2.00000 38 -19.3547 2.00000 39 -19.3265 2.00000 40 -19.3118 2.00000 41 -19.3040 2.00000 42 -19.3034 2.00000 43 -19.2536 2.00000 44 -19.2403 2.00000 45 -19.2387 2.00000 46 -19.2160 2.00000 47 -19.1958 2.00000 48 -19.1885 2.00000 49 -19.1564 2.00000 50 -19.1387 2.00000 51 -18.9084 2.00000 52 -18.8682 2.00000 53 -18.8494 2.00000 54 -18.8384 2.00000 55 -18.8284 2.00000 56 -18.8090 2.00000 57 -18.7941 2.00000 58 -18.7897 2.00000 59 -18.7570 2.00000 60 -18.7451 2.00000 61 -18.7071 2.00000 62 -18.6888 2.00000 63 -13.4881 2.00000 64 -13.4877 2.00000 65 -13.0555 2.00000 66 -13.0527 2.00000 67 -12.9142 2.00000 68 -12.9110 2.00000 69 -12.7728 2.00000 70 -12.7685 2.00000 71 -11.6196 2.00000 72 -11.6192 2.00000 73 -11.6028 2.00000 74 -11.6010 2.00000 75 -11.5685 2.00000 76 -11.5679 2.00000 77 -11.1738 2.00000 78 -11.1649 2.00000 79 -11.1566 2.00000 80 -11.1471 2.00000 81 -11.1338 2.00000 82 -11.1298 2.00000 83 -11.1247 2.00000 84 -11.1156 2.00000 85 -11.1054 2.00000 86 -11.0995 2.00000 87 -11.0821 2.00000 88 -11.0787 2.00000 89 -11.0547 2.00000 90 -11.0541 2.00000 91 -11.0535 2.00000 92 -11.0507 2.00000 93 -11.0413 2.00000 94 -11.0403 2.00000 95 -9.5672 2.00000 96 -9.3710 2.00000 97 -9.3303 2.00000 98 -9.1496 2.00000 99 -9.0116 2.00000 100 -8.8086 2.00000 101 -8.8057 2.00000 102 -8.6592 2.00000 103 -8.0605 2.00000 104 -8.0185 2.00000 105 -7.8140 2.00000 106 -7.7738 2.00000 107 -7.7569 2.00000 108 -7.7422 2.00000 109 -7.6947 2.00000 110 -7.6783 2.00000 111 -7.5629 2.00000 112 -7.5449 2.00000 113 -7.5381 2.00000 114 -7.4981 2.00000 115 -7.4519 2.00000 116 -7.4474 2.00000 117 -7.4470 2.00000 118 -7.3848 2.00000 119 -7.3497 2.00000 120 -7.3067 2.00000 121 -7.3036 2.00000 122 -7.2647 2.00000 123 -7.1377 2.00000 124 -7.1247 2.00000 125 -7.0522 2.00000 126 -6.9600 2.00000 127 -6.9541 2.00000 128 -6.9528 2.00000 129 -6.7716 2.00000 130 -6.7511 2.00000 131 -6.6773 2.00000 132 -6.6607 2.00000 133 -6.6477 2.00000 134 -6.6123 2.00000 135 -6.5924 2.00000 136 -6.5081 2.00000 137 -6.4566 2.00000 138 -6.3399 2.00000 139 -6.2782 2.00000 140 -6.2621 2.00000 141 -6.2434 2.00000 142 -6.1658 2.00000 143 -6.1463 2.00000 144 -6.0823 2.00000 145 -5.9127 2.00000 146 -5.8964 2.00000 147 -5.7330 2.00000 148 -5.6762 2.00000 149 -5.4366 2.00000 150 -5.3731 2.00000 151 -5.2095 2.00000 152 -5.1980 2.00000 153 -5.0568 2.00000 154 -4.9703 2.00000 155 -4.9245 2.00000 156 -4.7913 2.00000 157 -4.7632 2.00000 158 -4.7599 2.00000 159 -4.6694 2.00000 160 -4.6422 2.00000 161 -4.6115 2.00000 162 -4.5844 2.00000 163 -4.5320 2.00000 164 -4.4330 2.00000 165 -4.3491 2.00000 166 -4.3058 2.00000 167 -4.2652 2.00000 168 -4.2330 2.00000 169 -3.8959 2.00000 170 -3.8711 2.00000 171 -3.8121 2.00000 172 -3.7726 2.00000 173 -3.6761 2.00000 174 -3.6652 2.00000 175 -3.6062 2.00000 176 -3.5626 2.00000 177 -3.4229 2.00000 178 -3.3831 2.00000 179 -3.3401 2.00000 180 -3.3308 2.00000 181 -3.2846 2.00000 182 -3.2760 2.00000 183 -3.2688 2.00000 184 -3.2393 2.00000 185 -3.2105 2.00000 186 -3.1914 2.00000 187 -3.1848 2.00000 188 -3.1776 2.00000 189 -3.1561 2.00000 190 -3.1494 2.00000 191 -3.0706 2.00000 192 -3.0641 2.00000 193 -3.0258 2.00000 194 -3.0234 2.00000 195 -2.8991 2.00000 196 -2.8694 2.00000 197 -2.8602 2.00000 198 -2.8492 2.00000 199 -2.8331 2.00000 200 -2.7730 2.00000 201 -2.7350 2.00000 202 -2.6912 2.00000 203 -2.5848 2.00000 204 -2.5811 2.00000 205 -2.5803 2.00000 206 -2.5669 2.00000 207 -2.4948 2.00000 208 -2.4899 2.00000 209 -2.3770 2.00000 210 -2.3592 2.00000 211 -2.2992 2.00000 212 -2.2962 2.00000 213 -2.2807 2.00000 214 -2.2524 2.00000 215 -2.2382 2.00000 216 -2.2273 2.00000 217 -2.1911 2.00000 218 -2.1006 2.00000 219 -2.0021 2.00000 220 -1.9586 2.00000 221 -1.8828 2.00000 222 -1.8760 2.00000 223 -1.8309 2.00000 224 -1.8253 2.00000 225 -1.8040 2.00000 226 -1.7792 2.00000 227 -1.7592 2.00000 228 -1.7370 2.00000 229 -1.6218 2.00000 230 -1.6129 2.00000 231 -1.6001 2.00000 232 -1.5859 2.00000 233 -1.5643 2.00000 234 -1.5347 2.00000 235 -1.4377 2.00000 236 -1.4295 2.00000 237 -1.4239 2.00000 238 -1.3711 2.00000 239 -1.3567 2.00000 240 -1.3164 2.00000 241 -1.2972 2.00000 242 -1.2971 2.00000 243 -1.2772 2.00000 244 -1.2750 2.00000 245 -1.2642 2.00000 246 -1.2202 2.00000 247 -1.2055 2.00000 248 -1.2016 2.00000 249 -1.1434 2.00000 250 -1.1264 2.00000 251 -1.0782 2.00000 252 -1.0709 2.00000 253 -1.0695 2.00000 254 -1.0633 2.00000 255 -1.0283 2.00000 256 -0.9997 2.00000 257 -0.9923 2.00000 258 -0.9799 2.00000 259 -0.9584 2.00000 260 -0.9516 2.00000 261 -0.9046 2.00000 262 -0.9032 2.00000 263 -0.9020 2.00000 264 -0.9019 2.00000 265 -0.8427 2.00000 266 -0.8382 2.00000 267 -0.7979 2.00000 268 -0.7407 2.00000 269 -0.7322 2.00000 270 -0.6765 2.00000 271 -0.6741 2.00000 272 -0.6524 2.00000 273 -0.6293 2.00000 274 -0.6200 2.00000 275 -0.5828 2.00000 276 -0.5599 2.00000 277 -0.4917 2.00000 278 -0.4733 2.00000 279 -0.3835 2.00000 280 -0.3401 2.00000 281 5.1897 0.00000 282 5.4414 0.00000 283 6.1866 0.00000 284 6.2192 0.00000 285 6.3118 0.00000 286 6.3274 0.00000 287 6.6451 0.00000 288 6.6852 0.00000 289 6.7979 0.00000 290 6.8227 0.00000 291 7.0326 0.00000 292 7.1017 0.00000 293 7.1314 0.00000 294 7.1531 0.00000 295 7.1756 0.00000 296 7.2682 0.00000 297 7.2997 0.00000 298 7.3913 0.00000 299 7.5089 0.00000 300 7.5936 0.00000 301 7.6128 0.00000 302 7.6130 0.00000 303 7.6962 0.00000 304 7.7344 0.00000 305 7.7740 0.00000 306 7.8653 0.00000 307 7.8855 0.00000 308 7.9280 0.00000 309 7.9362 0.00000 310 7.9865 0.00000 311 8.0066 0.00000 312 8.0417 0.00000 313 8.0438 0.00000 314 8.0548 0.00000 315 8.0963 0.00000 316 8.1044 0.00000 317 8.1763 0.00000 318 8.1951 0.00000 319 8.2265 0.00000 320 8.2493 0.00000 321 8.2582 0.00000 322 8.2870 0.00000 323 8.3334 0.00000 324 8.3470 0.00000 325 8.4640 0.00000 326 8.4687 0.00000 327 8.5396 0.00000 328 8.5558 0.00000 329 8.5593 0.00000 330 8.5855 0.00000 331 8.6411 0.00000 332 8.6754 0.00000 333 8.7204 0.00000 334 8.7251 0.00000 335 8.7335 0.00000 336 8.7422 0.00000 337 8.8130 0.00000 338 8.8645 0.00000 339 8.9062 0.00000 340 8.9422 0.00000 341 8.9767 0.00000 342 8.9778 0.00000 343 8.9944 0.00000 344 9.0147 0.00000 345 9.0157 0.00000 346 9.1141 0.00000 347 9.1358 0.00000 348 9.1534 0.00000 349 9.1593 0.00000 350 9.1818 0.00000 351 9.2218 0.00000 352 9.2265 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1010 2.00000 2 -28.1010 2.00000 3 -27.6148 2.00000 4 -27.6148 2.00000 5 -27.5614 2.00000 6 -27.5614 2.00000 7 -27.5547 2.00000 8 -27.5547 2.00000 9 -23.5639 2.00000 10 -23.5555 2.00000 11 -23.4923 2.00000 12 -23.4870 2.00000 13 -23.0603 2.00000 14 -23.0540 2.00000 15 -23.0032 2.00000 16 -22.9998 2.00000 17 -19.9631 2.00000 18 -19.9520 2.00000 19 -19.8577 2.00000 20 -19.8513 2.00000 21 -19.8063 2.00000 22 -19.8003 2.00000 23 -19.7862 2.00000 24 -19.7666 2.00000 25 -19.6724 2.00000 26 -19.6702 2.00000 27 -19.6382 2.00000 28 -19.6364 2.00000 29 -19.6287 2.00000 30 -19.6170 2.00000 31 -19.5963 2.00000 32 -19.5802 2.00000 33 -19.5602 2.00000 34 -19.5565 2.00000 35 -19.5508 2.00000 36 -19.4897 2.00000 37 -19.3693 2.00000 38 -19.3556 2.00000 39 -19.3269 2.00000 40 -19.3086 2.00000 41 -19.3081 2.00000 42 -19.3023 2.00000 43 -19.2486 2.00000 44 -19.2445 2.00000 45 -19.2393 2.00000 46 -19.2207 2.00000 47 -19.1974 2.00000 48 -19.1825 2.00000 49 -19.1531 2.00000 50 -19.1424 2.00000 51 -18.9090 2.00000 52 -18.8682 2.00000 53 -18.8494 2.00000 54 -18.8388 2.00000 55 -18.8287 2.00000 56 -18.8083 2.00000 57 -18.7932 2.00000 58 -18.7899 2.00000 59 -18.7576 2.00000 60 -18.7451 2.00000 61 -18.7073 2.00000 62 -18.6889 2.00000 63 -13.4883 2.00000 64 -13.4875 2.00000 65 -13.0553 2.00000 66 -13.0527 2.00000 67 -12.9129 2.00000 68 -12.9124 2.00000 69 -12.7706 2.00000 70 -12.7705 2.00000 71 -11.6199 2.00000 72 -11.6194 2.00000 73 -11.6023 2.00000 74 -11.6015 2.00000 75 -11.5683 2.00000 76 -11.5681 2.00000 77 -11.1706 2.00000 78 -11.1704 2.00000 79 -11.1521 2.00000 80 -11.1517 2.00000 81 -11.1278 2.00000 82 -11.1271 2.00000 83 -11.1255 2.00000 84 -11.1244 2.00000 85 -11.1009 2.00000 86 -11.1007 2.00000 87 -11.0807 2.00000 88 -11.0805 2.00000 89 -11.0543 2.00000 90 -11.0542 2.00000 91 -11.0526 2.00000 92 -11.0525 2.00000 93 -11.0407 2.00000 94 -11.0405 2.00000 95 -9.5662 2.00000 96 -9.3718 2.00000 97 -9.3309 2.00000 98 -9.1502 2.00000 99 -9.0030 2.00000 100 -8.8197 2.00000 101 -8.8059 2.00000 102 -8.6559 2.00000 103 -8.0433 2.00000 104 -8.0315 2.00000 105 -7.8070 2.00000 106 -7.7847 2.00000 107 -7.7659 2.00000 108 -7.7290 2.00000 109 -7.6878 2.00000 110 -7.6366 2.00000 111 -7.6308 2.00000 112 -7.5623 2.00000 113 -7.5201 2.00000 114 -7.5142 2.00000 115 -7.4670 2.00000 116 -7.4193 2.00000 117 -7.4131 2.00000 118 -7.4003 2.00000 119 -7.3503 2.00000 120 -7.3308 2.00000 121 -7.2815 2.00000 122 -7.2503 2.00000 123 -7.1469 2.00000 124 -7.1244 2.00000 125 -7.0717 2.00000 126 -6.9512 2.00000 127 -6.9366 2.00000 128 -6.9267 2.00000 129 -6.8185 2.00000 130 -6.7541 2.00000 131 -6.7044 2.00000 132 -6.6730 2.00000 133 -6.6388 2.00000 134 -6.5923 2.00000 135 -6.5778 2.00000 136 -6.5176 2.00000 137 -6.4376 2.00000 138 -6.3131 2.00000 139 -6.3032 2.00000 140 -6.2573 2.00000 141 -6.2476 2.00000 142 -6.1633 2.00000 143 -6.1563 2.00000 144 -6.0820 2.00000 145 -5.9136 2.00000 146 -5.8951 2.00000 147 -5.7151 2.00000 148 -5.6961 2.00000 149 -5.4090 2.00000 150 -5.3815 2.00000 151 -5.2292 2.00000 152 -5.2082 2.00000 153 -5.0278 2.00000 154 -5.0194 2.00000 155 -4.8539 2.00000 156 -4.8188 2.00000 157 -4.7523 2.00000 158 -4.7160 2.00000 159 -4.7142 2.00000 160 -4.6606 2.00000 161 -4.6087 2.00000 162 -4.5799 2.00000 163 -4.4968 2.00000 164 -4.4838 2.00000 165 -4.3484 2.00000 166 -4.3121 2.00000 167 -4.2731 2.00000 168 -4.2251 2.00000 169 -3.9052 2.00000 170 -3.8678 2.00000 171 -3.8161 2.00000 172 -3.7636 2.00000 173 -3.6714 2.00000 174 -3.6691 2.00000 175 -3.5991 2.00000 176 -3.5544 2.00000 177 -3.4099 2.00000 178 -3.4058 2.00000 179 -3.3381 2.00000 180 -3.3367 2.00000 181 -3.3137 2.00000 182 -3.2778 2.00000 183 -3.2594 2.00000 184 -3.2332 2.00000 185 -3.2324 2.00000 186 -3.1885 2.00000 187 -3.1800 2.00000 188 -3.1567 2.00000 189 -3.1309 2.00000 190 -3.1303 2.00000 191 -3.0890 2.00000 192 -3.0453 2.00000 193 -3.0343 2.00000 194 -3.0243 2.00000 195 -2.8981 2.00000 196 -2.8586 2.00000 197 -2.8420 2.00000 198 -2.8415 2.00000 199 -2.8059 2.00000 200 -2.7946 2.00000 201 -2.7389 2.00000 202 -2.7371 2.00000 203 -2.5935 2.00000 204 -2.5886 2.00000 205 -2.5744 2.00000 206 -2.5685 2.00000 207 -2.4936 2.00000 208 -2.4867 2.00000 209 -2.3603 2.00000 210 -2.3228 2.00000 211 -2.3149 2.00000 212 -2.3061 2.00000 213 -2.2818 2.00000 214 -2.2564 2.00000 215 -2.2388 2.00000 216 -2.2382 2.00000 217 -2.1893 2.00000 218 -2.1178 2.00000 219 -2.0085 2.00000 220 -1.9582 2.00000 221 -1.8844 2.00000 222 -1.8637 2.00000 223 -1.8504 2.00000 224 -1.8234 2.00000 225 -1.7968 2.00000 226 -1.7738 2.00000 227 -1.7613 2.00000 228 -1.7545 2.00000 229 -1.6290 2.00000 230 -1.6191 2.00000 231 -1.5991 2.00000 232 -1.5806 2.00000 233 -1.5317 2.00000 234 -1.5292 2.00000 235 -1.4596 2.00000 236 -1.4173 2.00000 237 -1.4159 2.00000 238 -1.3787 2.00000 239 -1.3547 2.00000 240 -1.3166 2.00000 241 -1.3062 2.00000 242 -1.2834 2.00000 243 -1.2775 2.00000 244 -1.2721 2.00000 245 -1.2635 2.00000 246 -1.2376 2.00000 247 -1.1935 2.00000 248 -1.1909 2.00000 249 -1.1726 2.00000 250 -1.1113 2.00000 251 -1.0992 2.00000 252 -1.0921 2.00000 253 -1.0522 2.00000 254 -1.0463 2.00000 255 -1.0357 2.00000 256 -1.0021 2.00000 257 -0.9880 2.00000 258 -0.9674 2.00000 259 -0.9593 2.00000 260 -0.9491 2.00000 261 -0.9167 2.00000 262 -0.9098 2.00000 263 -0.9051 2.00000 264 -0.8951 2.00000 265 -0.8235 2.00000 266 -0.8220 2.00000 267 -0.7959 2.00000 268 -0.7362 2.00000 269 -0.7282 2.00000 270 -0.6791 2.00000 271 -0.6737 2.00000 272 -0.6517 2.00000 273 -0.6434 2.00000 274 -0.6295 2.00000 275 -0.5790 2.00000 276 -0.5707 2.00000 277 -0.5360 2.00000 278 -0.4061 2.00000 279 -0.3877 2.00000 280 -0.3675 2.00000 281 5.3840 0.00000 282 5.6386 0.00000 283 5.7422 0.00000 284 5.8778 0.00000 285 6.4084 0.00000 286 6.4368 0.00000 287 6.5695 0.00000 288 6.6385 0.00000 289 6.8325 0.00000 290 6.9019 0.00000 291 7.0547 0.00000 292 7.1121 0.00000 293 7.1632 0.00000 294 7.2056 0.00000 295 7.2286 0.00000 296 7.3809 0.00000 297 7.4013 0.00000 298 7.4670 0.00000 299 7.4905 0.00000 300 7.5738 0.00000 301 7.5871 0.00000 302 7.6467 0.00000 303 7.6955 0.00000 304 7.7658 0.00000 305 7.8311 0.00000 306 7.8362 0.00000 307 7.8612 0.00000 308 7.8687 0.00000 309 7.9242 0.00000 310 7.9467 0.00000 311 7.9572 0.00000 312 7.9632 0.00000 313 8.0463 0.00000 314 8.0717 0.00000 315 8.0871 0.00000 316 8.0997 0.00000 317 8.1277 0.00000 318 8.1321 0.00000 319 8.2439 0.00000 320 8.2553 0.00000 321 8.3215 0.00000 322 8.3351 0.00000 323 8.3702 0.00000 324 8.3732 0.00000 325 8.3953 0.00000 326 8.4546 0.00000 327 8.5014 0.00000 328 8.5167 0.00000 329 8.5610 0.00000 330 8.5785 0.00000 331 8.6026 0.00000 332 8.6280 0.00000 333 8.6675 0.00000 334 8.7204 0.00000 335 8.7391 0.00000 336 8.7557 0.00000 337 8.8196 0.00000 338 8.8398 0.00000 339 8.9225 0.00000 340 8.9319 0.00000 341 8.9479 0.00000 342 8.9926 0.00000 343 9.0117 0.00000 344 9.0202 0.00000 345 9.0731 0.00000 346 9.0917 0.00000 347 9.1208 0.00000 348 9.1235 0.00000 349 9.1978 0.00000 350 9.2145 0.00000 351 9.2172 0.00000 352 9.2603 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1010 2.00000 2 -28.1010 2.00000 3 -27.6149 2.00000 4 -27.6147 2.00000 5 -27.5615 2.00000 6 -27.5613 2.00000 7 -27.5547 2.00000 8 -27.5547 2.00000 9 -23.5631 2.00000 10 -23.5563 2.00000 11 -23.4931 2.00000 12 -23.4863 2.00000 13 -23.0609 2.00000 14 -23.0534 2.00000 15 -23.0027 2.00000 16 -23.0005 2.00000 17 -19.9674 2.00000 18 -19.9467 2.00000 19 -19.8571 2.00000 20 -19.8514 2.00000 21 -19.8107 2.00000 22 -19.7957 2.00000 23 -19.7809 2.00000 24 -19.7741 2.00000 25 -19.6743 2.00000 26 -19.6661 2.00000 27 -19.6388 2.00000 28 -19.6370 2.00000 29 -19.6335 2.00000 30 -19.6164 2.00000 31 -19.5922 2.00000 32 -19.5795 2.00000 33 -19.5575 2.00000 34 -19.5565 2.00000 35 -19.5557 2.00000 36 -19.4894 2.00000 37 -19.3666 2.00000 38 -19.3567 2.00000 39 -19.3275 2.00000 40 -19.3127 2.00000 41 -19.3037 2.00000 42 -19.3028 2.00000 43 -19.2472 2.00000 44 -19.2415 2.00000 45 -19.2401 2.00000 46 -19.2285 2.00000 47 -19.1980 2.00000 48 -19.1761 2.00000 49 -19.1512 2.00000 50 -19.1461 2.00000 51 -18.9083 2.00000 52 -18.8694 2.00000 53 -18.8494 2.00000 54 -18.8393 2.00000 55 -18.8291 2.00000 56 -18.8076 2.00000 57 -18.7924 2.00000 58 -18.7899 2.00000 59 -18.7579 2.00000 60 -18.7450 2.00000 61 -18.7075 2.00000 62 -18.6889 2.00000 63 -13.4889 2.00000 64 -13.4869 2.00000 65 -13.0551 2.00000 66 -13.0528 2.00000 67 -12.9137 2.00000 68 -12.9114 2.00000 69 -12.7728 2.00000 70 -12.7682 2.00000 71 -11.6201 2.00000 72 -11.6194 2.00000 73 -11.6036 2.00000 74 -11.6002 2.00000 75 -11.5684 2.00000 76 -11.5681 2.00000 77 -11.1735 2.00000 78 -11.1652 2.00000 79 -11.1570 2.00000 80 -11.1466 2.00000 81 -11.1332 2.00000 82 -11.1307 2.00000 83 -11.1241 2.00000 84 -11.1170 2.00000 85 -11.1062 2.00000 86 -11.0991 2.00000 87 -11.0822 2.00000 88 -11.0783 2.00000 89 -11.0551 2.00000 90 -11.0550 2.00000 91 -11.0531 2.00000 92 -11.0503 2.00000 93 -11.0411 2.00000 94 -11.0399 2.00000 95 -9.5630 2.00000 96 -9.3752 2.00000 97 -9.3307 2.00000 98 -9.1517 2.00000 99 -8.9956 2.00000 100 -8.8210 2.00000 101 -8.8154 2.00000 102 -8.6512 2.00000 103 -8.0569 2.00000 104 -8.0029 2.00000 105 -7.8134 2.00000 106 -7.8077 2.00000 107 -7.7591 2.00000 108 -7.7217 2.00000 109 -7.6869 2.00000 110 -7.6717 2.00000 111 -7.5842 2.00000 112 -7.5496 2.00000 113 -7.5172 2.00000 114 -7.5142 2.00000 115 -7.4650 2.00000 116 -7.4377 2.00000 117 -7.4246 2.00000 118 -7.4008 2.00000 119 -7.3687 2.00000 120 -7.3251 2.00000 121 -7.2895 2.00000 122 -7.2155 2.00000 123 -7.1682 2.00000 124 -7.1321 2.00000 125 -7.0464 2.00000 126 -6.9402 2.00000 127 -6.9334 2.00000 128 -6.9319 2.00000 129 -6.8389 2.00000 130 -6.7604 2.00000 131 -6.6966 2.00000 132 -6.6766 2.00000 133 -6.6586 2.00000 134 -6.6031 2.00000 135 -6.5554 2.00000 136 -6.5112 2.00000 137 -6.4289 2.00000 138 -6.3151 2.00000 139 -6.2967 2.00000 140 -6.2576 2.00000 141 -6.2472 2.00000 142 -6.1887 2.00000 143 -6.1375 2.00000 144 -6.0803 2.00000 145 -5.9307 2.00000 146 -5.8717 2.00000 147 -5.7217 2.00000 148 -5.7033 2.00000 149 -5.4214 2.00000 150 -5.3298 2.00000 151 -5.2635 2.00000 152 -5.2039 2.00000 153 -5.0554 2.00000 154 -5.0048 2.00000 155 -4.8933 2.00000 156 -4.7723 2.00000 157 -4.7207 2.00000 158 -4.7193 2.00000 159 -4.6944 2.00000 160 -4.6857 2.00000 161 -4.6141 2.00000 162 -4.5748 2.00000 163 -4.5481 2.00000 164 -4.4640 2.00000 165 -4.3391 2.00000 166 -4.3219 2.00000 167 -4.2713 2.00000 168 -4.2291 2.00000 169 -3.9082 2.00000 170 -3.8631 2.00000 171 -3.8230 2.00000 172 -3.7598 2.00000 173 -3.6811 2.00000 174 -3.6711 2.00000 175 -3.5561 2.00000 176 -3.5496 2.00000 177 -3.4321 2.00000 178 -3.4087 2.00000 179 -3.3423 2.00000 180 -3.3118 2.00000 181 -3.3026 2.00000 182 -3.3024 2.00000 183 -3.2710 2.00000 184 -3.2344 2.00000 185 -3.2251 2.00000 186 -3.1834 2.00000 187 -3.1602 2.00000 188 -3.1436 2.00000 189 -3.1274 2.00000 190 -3.1245 2.00000 191 -3.0873 2.00000 192 -3.0780 2.00000 193 -3.0622 2.00000 194 -3.0200 2.00000 195 -2.8991 2.00000 196 -2.8951 2.00000 197 -2.8401 2.00000 198 -2.7985 2.00000 199 -2.7896 2.00000 200 -2.7801 2.00000 201 -2.7434 2.00000 202 -2.7361 2.00000 203 -2.6033 2.00000 204 -2.5904 2.00000 205 -2.5777 2.00000 206 -2.5637 2.00000 207 -2.4816 2.00000 208 -2.4784 2.00000 209 -2.4033 2.00000 210 -2.3225 2.00000 211 -2.3095 2.00000 212 -2.2777 2.00000 213 -2.2744 2.00000 214 -2.2707 2.00000 215 -2.2643 2.00000 216 -2.2168 2.00000 217 -2.1732 2.00000 218 -2.1337 2.00000 219 -2.0160 2.00000 220 -1.9554 2.00000 221 -1.8868 2.00000 222 -1.8576 2.00000 223 -1.8563 2.00000 224 -1.8487 2.00000 225 -1.7909 2.00000 226 -1.7719 2.00000 227 -1.7695 2.00000 228 -1.7598 2.00000 229 -1.6215 2.00000 230 -1.6030 2.00000 231 -1.6006 2.00000 232 -1.5915 2.00000 233 -1.5350 2.00000 234 -1.5098 2.00000 235 -1.4361 2.00000 236 -1.4299 2.00000 237 -1.4084 2.00000 238 -1.3646 2.00000 239 -1.3630 2.00000 240 -1.3206 2.00000 241 -1.3205 2.00000 242 -1.3194 2.00000 243 -1.3076 2.00000 244 -1.2952 2.00000 245 -1.2468 2.00000 246 -1.2434 2.00000 247 -1.2138 2.00000 248 -1.1733 2.00000 249 -1.1292 2.00000 250 -1.1243 2.00000 251 -1.0755 2.00000 252 -1.0739 2.00000 253 -1.0652 2.00000 254 -1.0460 2.00000 255 -1.0055 2.00000 256 -0.9942 2.00000 257 -0.9733 2.00000 258 -0.9658 2.00000 259 -0.9583 2.00000 260 -0.9436 2.00000 261 -0.9424 2.00000 262 -0.9319 2.00000 263 -0.9129 2.00000 264 -0.9028 2.00000 265 -0.8306 2.00000 266 -0.7966 2.00000 267 -0.7924 2.00000 268 -0.7337 2.00000 269 -0.7188 2.00000 270 -0.6981 2.00000 271 -0.6758 2.00000 272 -0.6493 2.00000 273 -0.6472 2.00000 274 -0.6273 2.00000 275 -0.5875 2.00000 276 -0.5639 2.00000 277 -0.5317 2.00000 278 -0.4508 2.00000 279 -0.3766 2.00000 280 -0.3407 2.00000 281 5.4855 0.00000 282 5.6717 0.00000 283 5.8863 0.00000 284 5.8905 0.00000 285 6.1121 0.00000 286 6.1834 0.00000 287 6.3678 0.00000 288 6.7622 0.00000 289 6.9431 0.00000 290 6.9453 0.00000 291 7.1363 0.00000 292 7.1508 0.00000 293 7.1983 0.00000 294 7.2179 0.00000 295 7.3269 0.00000 296 7.3549 0.00000 297 7.4288 0.00000 298 7.4410 0.00000 299 7.5653 0.00000 300 7.5671 0.00000 301 7.6493 0.00000 302 7.6535 0.00000 303 7.7086 0.00000 304 7.7593 0.00000 305 7.7698 0.00000 306 7.7843 0.00000 307 7.8635 0.00000 308 7.8788 0.00000 309 7.8875 0.00000 310 7.9433 0.00000 311 7.9630 0.00000 312 7.9993 0.00000 313 8.0250 0.00000 314 8.0557 0.00000 315 8.1137 0.00000 316 8.1280 0.00000 317 8.1377 0.00000 318 8.1801 0.00000 319 8.1950 0.00000 320 8.2447 0.00000 321 8.2580 0.00000 322 8.2905 0.00000 323 8.3178 0.00000 324 8.3755 0.00000 325 8.3897 0.00000 326 8.4113 0.00000 327 8.4955 0.00000 328 8.5140 0.00000 329 8.5443 0.00000 330 8.6570 0.00000 331 8.6740 0.00000 332 8.6804 0.00000 333 8.6996 0.00000 334 8.7321 0.00000 335 8.7432 0.00000 336 8.8025 0.00000 337 8.8207 0.00000 338 8.8341 0.00000 339 8.8702 0.00000 340 8.9332 0.00000 341 8.9485 0.00000 342 8.9634 0.00000 343 8.9783 0.00000 344 9.0368 0.00000 345 9.0497 0.00000 346 9.0740 0.00000 347 9.1228 0.00000 348 9.1739 0.00000 349 9.1910 0.00000 350 9.2018 0.00000 351 9.2357 0.00000 352 9.2386 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.126 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.126 -2.144 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.756 -0.000 -0.000 -16.509 -0.000 -0.000 -0.001 -0.001 -0.000 -16.758 0.001 -0.000 -16.511 0.001 -0.001 -0.002 -0.000 0.001 -16.758 -0.000 0.001 -16.512 -0.000 -0.000 -16.509 -0.000 -0.000 -16.259 -0.000 -0.000 -0.001 -0.001 -0.000 -16.511 0.001 -0.000 -16.260 0.001 -0.001 -0.002 -0.000 0.001 -16.512 -0.000 0.001 -16.261 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.019 -0.028 0.000 0.020 0.028 0.000 0.000 0.000 -0.001 0.001 -0.007 0.218 0.000 0.089 0.032 0.000 -0.076 -0.017 0.000 0.000 0.003 -0.000 -0.001 0.000 0.000 3.338 0.000 0.000 -1.313 0.000 0.000 0.033 0.012 0.000 0.000 0.000 -0.019 0.089 0.000 3.290 0.013 0.000 -1.284 -0.005 0.000 0.000 0.035 -0.016 -0.009 -0.028 0.032 0.000 0.013 3.216 0.000 -0.005 -1.213 0.000 0.000 -0.023 -0.012 -0.002 0.000 0.000 -1.313 0.000 0.000 1.298 0.000 0.000 -0.025 -0.011 0.000 0.000 0.000 0.020 -0.076 0.000 -1.284 -0.005 0.000 1.287 -0.003 0.000 0.000 -0.028 0.016 0.008 0.028 -0.017 0.000 -0.005 -1.213 0.000 -0.003 1.221 0.000 0.000 0.018 0.012 0.004 0.000 0.000 0.033 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.012 0.000 0.000 -0.011 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.016 -0.012 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.009 -0.002 0.000 0.008 0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2983522 Edisp (eV): -12.57818 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1155.54957 1155.54957 1155.54957 Ewald -5213.93824 -8188.67492 -7468.14581 0.00000 0.00000 426.38278 Hartree 5997.04699 3913.87271 4281.50051 -0.00001 0.00003 289.90345 E(xc) -2509.65849 -2513.74846 -2511.80907 0.00014 0.00002 1.21109 Local -9065.50379 -4193.74971 -5132.16819 0.00172 -0.00002 -688.86429 n-local -688.05971 -696.03400 -691.19068 -0.01483 0.00062 -1.25216 augment 157.35272 168.86350 158.00171 -0.00132 0.00028 -1.19699 Kinetic 10180.32127 10368.01638 10221.35633 0.06212 -0.00027 -27.18291 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.79021 -14.43878 -13.69652 0.00000 0.00000 0.33301 ------------------------------------------------------------------------------------- Total -0.67989 -0.34370 -0.60215 0.00000 0.00000 -0.66603 in kB -0.72897 -0.36852 -0.64563 0.00000 0.00000 -0.71411 external pressure = -0.58 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1494.30 direct lattice vectors reciprocal lattice vectors 19.707430090 0.000000000 -0.079528122 0.050760656 -0.062389906 0.004552901 9.853715045 8.014116862 -0.039764061 0.000000000 0.124779813 0.000000000 -0.848924584 0.000000000 9.464727727 0.000426520 0.000000000 0.105693699 length of vectors 19.707590555 12.701312942 9.502722973 0.080559751 0.124779813 0.105694560 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.224E-05 0.562E+02 0.131E+03 0.481E-11 -.567E+02 0.657E+00 0.000E+00 0.538E+00 0.243E-02 0.130E-06 0.164E-03 0.132E+03 -.224E-05 -.562E+02 -.131E+03 0.160E-11 0.567E+02 -.657E+00 0.000E+00 -.538E+00 -.243E-02 -.130E-06 -.164E-03 -.133E+03 -.338E-05 0.518E+02 0.132E+03 0.128E-10 -.525E+02 0.108E+01 0.000E+00 0.552E+00 0.585E-02 -.219E-06 0.336E-02 0.133E+03 0.338E-05 -.518E+02 -.132E+03 -.185E-11 0.525E+02 -.108E+01 0.000E+00 -.552E+00 -.585E-02 0.219E-06 -.336E-02 -.324E+02 -.766E+02 -.645E+02 0.319E+02 0.760E+02 0.652E+02 0.443E+00 0.617E+00 -.558E+00 -.399E-04 0.135E-02 -.202E-02 0.324E+02 -.766E+02 0.645E+02 -.319E+02 0.760E+02 -.652E+02 -.443E+00 0.617E+00 0.558E+00 0.400E-04 0.135E-02 0.202E-02 0.324E+02 0.766E+02 0.645E+02 -.319E+02 -.760E+02 -.652E+02 -.443E+00 -.617E+00 0.558E+00 0.399E-04 -.135E-02 0.202E-02 -.324E+02 0.766E+02 -.645E+02 0.319E+02 -.760E+02 0.652E+02 0.443E+00 -.617E+00 -.558E+00 -.400E-04 -.135E-02 -.202E-02 -.723E-12 -.122E-13 -.203E-11 0.482E-12 0.409E-12 -.203E-12 0.631E-28 0.000E+00 0.000E+00 0.104E-12 -.162E-13 0.153E-12 0.240E-15 0.133E-12 0.371E-13 0.291E-11 -.942E-11 -.179E-11 -.316E-27 0.000E+00 0.000E+00 -.494E-13 0.225E-12 0.197E-12 -.482E-13 -.443E-13 -.214E-13 0.246E-12 0.534E-12 0.175E-11 0.202E-27 0.000E+00 0.000E+00 0.283E-12 0.938E-13 -.669E-12 -.436E-12 -.350E-12 0.190E-11 -.460E-11 -.404E-11 0.501E-11 -.379E-28 0.000E+00 0.000E+00 0.497E-12 -.274E-12 -.299E-12 -.198E+01 0.429E+01 0.771E+01 0.194E+01 -.422E+01 -.842E+01 0.260E-01 -.522E-01 0.690E+00 0.771E-04 0.121E-02 0.612E-03 0.198E+01 0.429E+01 -.771E+01 -.194E+01 -.422E+01 0.842E+01 -.260E-01 -.522E-01 -.690E+00 -.772E-04 0.121E-02 -.612E-03 0.198E+01 -.429E+01 -.771E+01 -.194E+01 0.422E+01 0.842E+01 -.260E-01 0.522E-01 -.690E+00 -.771E-04 -.121E-02 -.612E-03 -.198E+01 -.429E+01 0.771E+01 0.194E+01 0.422E+01 -.842E+01 0.260E-01 0.522E-01 0.690E+00 0.772E-04 -.121E-02 0.612E-03 -.630E+02 -.407E+01 -.103E+01 0.621E+02 0.247E+01 0.236E+01 0.886E+00 0.160E+01 -.137E+01 0.187E-02 0.890E-03 0.142E-02 0.630E+02 -.407E+01 0.103E+01 -.621E+02 0.247E+01 -.236E+01 -.886E+00 0.160E+01 0.137E+01 -.187E-02 0.890E-03 -.142E-02 0.630E+02 0.407E+01 0.103E+01 -.621E+02 -.247E+01 -.236E+01 -.886E+00 -.160E+01 0.137E+01 -.187E-02 -.890E-03 -.142E-02 -.630E+02 0.407E+01 -.103E+01 0.621E+02 -.247E+01 0.236E+01 0.886E+00 -.160E+01 -.137E+01 0.187E-02 -.890E-03 0.142E-02 0.384E+02 0.480E+01 0.695E+01 -.406E+02 -.458E+01 -.627E+01 0.214E+01 -.244E+00 -.693E+00 -.452E-02 0.375E-02 -.207E-02 -.384E+02 0.480E+01 -.695E+01 0.406E+02 -.458E+01 0.627E+01 -.214E+01 -.244E+00 0.693E+00 0.452E-02 0.375E-02 0.207E-02 -.384E+02 -.480E+01 -.695E+01 0.406E+02 0.458E+01 0.627E+01 -.214E+01 0.244E+00 0.693E+00 0.452E-02 -.375E-02 0.207E-02 0.384E+02 -.480E+01 0.695E+01 -.406E+02 0.458E+01 -.627E+01 0.214E+01 0.244E+00 -.693E+00 -.452E-02 -.375E-02 -.207E-02 0.287E+02 -.349E-05 -.586E+02 -.291E+02 -.178E-11 0.588E+02 0.481E+00 0.000E+00 -.280E+00 0.235E-02 -.409E-07 0.439E-02 -.287E+02 0.349E-05 0.586E+02 0.291E+02 -.333E-11 -.588E+02 -.481E+00 0.000E+00 0.280E+00 -.235E-02 0.409E-07 -.439E-02 0.214E+02 -.872E-06 0.820E+02 -.216E+02 0.653E-11 -.826E+02 0.218E+00 0.108E-18 0.629E+00 -.162E-02 -.348E-07 0.251E-03 -.214E+02 0.872E-06 -.820E+02 0.216E+02 -.865E-11 0.826E+02 -.218E+00 -.108E-18 -.629E+00 0.162E-02 0.348E-07 -.251E-03 0.219E+02 -.835E+02 0.314E+02 -.221E+02 0.837E+02 -.318E+02 0.237E+00 -.168E+00 0.385E+00 0.699E-03 0.568E-03 -.965E-03 -.219E+02 -.835E+02 -.314E+02 0.221E+02 0.837E+02 0.318E+02 -.237E+00 -.168E+00 -.385E+00 -.699E-03 0.568E-03 0.965E-03 -.219E+02 0.835E+02 -.314E+02 0.221E+02 -.837E+02 0.318E+02 -.237E+00 0.168E+00 -.385E+00 -.699E-03 -.568E-03 0.965E-03 0.219E+02 0.835E+02 0.314E+02 -.221E+02 -.837E+02 -.318E+02 0.237E+00 0.168E+00 0.385E+00 0.699E-03 -.568E-03 -.965E-03 0.334E+02 -.207E+03 0.998E+02 -.435E+02 0.242E+03 -.120E+03 0.102E+02 -.349E+02 0.199E+02 0.423E-02 0.975E-03 0.361E-02 -.334E+02 -.207E+03 -.998E+02 0.435E+02 0.242E+03 0.120E+03 -.102E+02 -.349E+02 -.199E+02 -.423E-02 0.975E-03 -.361E-02 -.334E+02 0.207E+03 -.998E+02 0.435E+02 -.242E+03 0.120E+03 -.102E+02 0.349E+02 -.199E+02 -.423E-02 -.975E-03 -.361E-02 0.334E+02 0.207E+03 0.998E+02 -.435E+02 -.242E+03 -.120E+03 0.102E+02 0.349E+02 0.199E+02 0.423E-02 -.975E-03 0.361E-02 -.334E+01 0.220E+03 0.125E+03 -.598E+01 -.255E+03 -.147E+03 0.934E+01 0.348E+02 0.224E+02 -.313E-03 -.462E-03 0.166E-02 0.334E+01 0.220E+03 -.125E+03 0.598E+01 -.255E+03 0.147E+03 -.934E+01 0.348E+02 -.224E+02 0.312E-03 -.462E-03 -.166E-02 0.334E+01 -.220E+03 -.125E+03 0.598E+01 0.255E+03 0.147E+03 -.934E+01 -.348E+02 -.224E+02 0.313E-03 0.462E-03 -.166E-02 -.334E+01 -.220E+03 0.125E+03 -.598E+01 0.255E+03 -.147E+03 0.934E+01 -.348E+02 0.224E+02 -.312E-03 0.462E-03 0.166E-02 0.297E+02 -.390E+01 -.248E+03 -.442E+02 0.354E+01 0.290E+03 0.146E+02 0.363E+00 -.421E+02 0.155E-02 0.351E-02 0.301E-03 -.297E+02 -.390E+01 0.248E+03 0.442E+02 0.354E+01 -.290E+03 -.146E+02 0.363E+00 0.421E+02 -.155E-02 0.351E-02 -.301E-03 -.297E+02 0.390E+01 0.248E+03 0.442E+02 -.354E+01 -.290E+03 -.146E+02 -.363E+00 0.421E+02 -.155E-02 -.351E-02 -.301E-03 0.297E+02 0.390E+01 -.248E+03 -.442E+02 -.354E+01 0.290E+03 0.146E+02 -.363E+00 -.421E+02 0.155E-02 -.351E-02 0.301E-03 -.178E+02 -.202E+03 0.110E+03 0.979E+01 0.236E+03 -.128E+03 0.810E+01 -.339E+02 0.179E+02 0.738E-03 0.401E-02 -.969E-03 0.178E+02 -.202E+03 -.110E+03 -.979E+01 0.236E+03 0.128E+03 -.810E+01 -.339E+02 -.179E+02 -.738E-03 0.401E-02 0.968E-03 0.178E+02 0.202E+03 -.110E+03 -.979E+01 -.236E+03 0.128E+03 -.810E+01 0.339E+02 -.179E+02 -.738E-03 -.401E-02 0.969E-03 -.178E+02 0.202E+03 0.110E+03 0.979E+01 -.236E+03 -.128E+03 0.810E+01 0.339E+02 0.179E+02 0.738E-03 -.401E-02 -.968E-03 0.256E+02 0.198E+03 0.109E+03 -.366E+02 -.232E+03 -.127E+03 0.112E+02 0.341E+02 0.181E+02 0.387E-02 0.395E-02 0.292E-02 -.256E+02 0.198E+03 -.109E+03 0.366E+02 -.232E+03 0.127E+03 -.112E+02 0.341E+02 -.181E+02 -.387E-02 0.396E-02 -.292E-02 -.256E+02 -.198E+03 -.109E+03 0.366E+02 0.232E+03 0.127E+03 -.112E+02 -.341E+02 -.181E+02 -.387E-02 -.395E-02 -.292E-02 0.256E+02 -.198E+03 0.109E+03 -.366E+02 0.232E+03 -.127E+03 0.112E+02 -.341E+02 0.181E+02 0.387E-02 -.396E-02 0.292E-02 0.385E+02 0.992E+00 -.213E+03 -.499E+02 0.838E+00 0.251E+03 0.114E+02 -.182E+01 -.379E+02 0.529E-02 0.254E-02 0.492E-03 -.385E+02 0.992E+00 0.213E+03 0.499E+02 0.838E+00 -.251E+03 -.114E+02 -.182E+01 0.379E+02 -.529E-02 0.254E-02 -.492E-03 -.385E+02 -.992E+00 0.213E+03 0.499E+02 -.838E+00 -.251E+03 -.114E+02 0.182E+01 0.379E+02 -.529E-02 -.254E-02 -.492E-03 0.385E+02 -.992E+00 -.213E+03 -.499E+02 -.838E+00 0.251E+03 0.114E+02 0.182E+01 -.379E+02 0.529E-02 -.254E-02 0.492E-03 -.251E+03 -.476E+02 -.883E+01 0.292E+03 0.537E+02 0.121E+02 -.408E+02 -.612E+01 -.329E+01 0.813E-03 0.395E-03 -.356E-03 0.251E+03 -.476E+02 0.883E+01 -.292E+03 0.537E+02 -.121E+02 0.408E+02 -.612E+01 0.329E+01 -.813E-03 0.395E-03 0.356E-03 0.251E+03 0.476E+02 0.883E+01 -.292E+03 -.537E+02 -.121E+02 0.408E+02 0.612E+01 0.329E+01 -.813E-03 -.395E-03 0.356E-03 -.251E+03 0.476E+02 -.883E+01 0.292E+03 -.537E+02 0.121E+02 -.408E+02 0.612E+01 -.329E+01 0.813E-03 -.395E-03 -.356E-03 -.265E+03 0.183E+02 0.236E+01 0.312E+03 -.191E+02 -.171E+01 -.467E+02 0.753E+00 -.689E+00 -.725E-03 0.133E-02 0.105E-02 0.265E+03 0.183E+02 -.236E+01 -.312E+03 -.191E+02 0.171E+01 0.467E+02 0.753E+00 0.689E+00 0.724E-03 0.133E-02 -.104E-02 0.265E+03 -.183E+02 -.236E+01 -.312E+03 0.191E+02 0.171E+01 0.467E+02 -.753E+00 0.689E+00 0.725E-03 -.133E-02 -.105E-02 -.265E+03 -.183E+02 0.236E+01 0.312E+03 0.191E+02 -.171E+01 -.467E+02 -.753E+00 -.689E+00 -.724E-03 -.133E-02 0.104E-02 0.322E+01 0.136E-04 -.115E+03 -.156E+02 -.190E-12 0.813E+02 0.124E+02 0.000E+00 0.342E+02 -.205E-02 -.190E-07 0.194E-02 -.322E+01 -.136E-04 0.115E+03 0.156E+02 -.155E-10 -.813E+02 -.124E+02 0.000E+00 -.342E+02 0.205E-02 0.190E-07 -.194E-02 0.374E+01 0.421E-05 -.118E+03 -.971E+01 -.300E-12 0.858E+02 0.597E+01 0.000E+00 0.326E+02 0.109E-02 0.381E-07 -.190E-02 -.374E+01 -.421E-05 0.118E+03 0.971E+01 0.613E-11 -.858E+02 -.597E+01 0.000E+00 -.326E+02 -.109E-02 -.381E-07 0.190E-02 0.219E+02 0.566E+02 0.144E+01 -.254E+02 -.246E+02 -.125E+02 0.354E+01 -.320E+02 0.111E+02 0.233E-02 0.910E-03 -.835E-03 -.219E+02 0.566E+02 -.144E+01 0.254E+02 -.246E+02 0.125E+02 -.354E+01 -.320E+02 -.111E+02 -.233E-02 0.910E-03 0.835E-03 -.219E+02 -.566E+02 -.144E+01 0.254E+02 0.246E+02 0.125E+02 -.354E+01 0.320E+02 -.111E+02 -.233E-02 -.910E-03 0.835E-03 0.219E+02 -.566E+02 0.144E+01 -.254E+02 0.246E+02 -.125E+02 0.354E+01 0.320E+02 0.111E+02 0.233E-02 -.910E-03 -.835E-03 0.164E+02 -.103E+03 0.160E+03 -.505E+02 0.954E+02 -.179E+03 0.341E+02 0.802E+01 0.193E+02 0.597E-03 0.105E-02 -.233E-03 -.164E+02 -.103E+03 -.160E+03 0.505E+02 0.954E+02 0.179E+03 -.341E+02 0.802E+01 -.193E+02 -.597E-03 0.105E-02 0.233E-03 -.164E+02 0.103E+03 -.160E+03 0.505E+02 -.954E+02 0.179E+03 -.341E+02 -.802E+01 -.193E+02 -.597E-03 -.105E-02 0.233E-03 0.164E+02 0.103E+03 0.160E+03 -.505E+02 -.954E+02 -.179E+03 0.341E+02 -.802E+01 0.193E+02 0.597E-03 -.105E-02 -.233E-03 0.230E+02 0.145E+03 0.299E+02 -.576E+02 -.137E+03 -.176E+02 0.346E+02 -.762E+01 -.123E+02 0.659E-02 0.449E-02 -.673E-02 -.230E+02 0.145E+03 -.299E+02 0.576E+02 -.137E+03 0.176E+02 -.346E+02 -.762E+01 0.123E+02 -.660E-02 0.449E-02 0.673E-02 -.230E+02 -.145E+03 -.299E+02 0.576E+02 0.137E+03 0.176E+02 -.346E+02 0.762E+01 0.123E+02 -.659E-02 -.449E-02 0.673E-02 0.230E+02 -.145E+03 0.299E+02 -.576E+02 0.137E+03 -.176E+02 0.346E+02 0.762E+01 -.123E+02 0.660E-02 -.449E-02 -.673E-02 -.185E+02 0.365E+02 -.287E+02 0.393E+02 -.143E+02 0.409E+02 -.208E+02 -.222E+02 -.122E+02 0.176E-02 -.560E-03 0.218E-02 0.185E+02 0.365E+02 0.287E+02 -.393E+02 -.143E+02 -.409E+02 0.208E+02 -.222E+02 0.122E+02 -.176E-02 -.560E-03 -.219E-02 0.185E+02 -.365E+02 0.287E+02 -.393E+02 0.143E+02 -.409E+02 0.208E+02 0.222E+02 0.122E+02 -.176E-02 0.560E-03 -.218E-02 -.185E+02 -.365E+02 -.287E+02 0.393E+02 0.143E+02 0.409E+02 -.208E+02 0.222E+02 -.122E+02 0.176E-02 0.560E-03 0.219E-02 0.297E+02 0.131E-04 -.528E+02 -.583E+02 0.139E-12 0.302E+02 0.286E+02 0.271E-19 0.227E+02 0.131E-02 0.124E-06 0.568E-03 -.297E+02 -.131E-04 0.528E+02 0.583E+02 0.651E-11 -.302E+02 -.286E+02 -.271E-19 -.227E+02 -.131E-02 -.124E-06 -.568E-03 -.697E+02 0.718E-05 -.404E+02 0.775E+02 0.390E-12 0.423E+02 -.780E+01 0.000E+00 -.185E+01 0.727E-03 -.252E-07 0.574E-03 0.697E+02 -.718E-05 0.404E+02 -.775E+02 -.224E-11 -.423E+02 0.780E+01 0.000E+00 0.185E+01 -.727E-03 0.252E-07 -.574E-03 0.370E+02 0.192E-05 -.877E+02 -.414E+02 0.547E-12 0.949E+02 0.448E+01 0.169E-20 -.716E+01 0.204E-03 -.739E-08 0.379E-03 -.370E+02 -.192E-05 0.877E+02 0.414E+02 -.232E-11 -.949E+02 -.448E+01 -.169E-20 0.716E+01 -.204E-03 0.739E-08 -.379E-03 -.546E+02 0.647E-05 -.382E+02 0.615E+02 -.778E-13 0.408E+02 -.694E+01 0.000E+00 -.249E+01 0.306E-04 0.212E-07 -.144E-03 0.546E+02 -.647E-05 0.382E+02 -.615E+02 0.130E-11 -.408E+02 0.694E+01 0.000E+00 0.249E+01 -.306E-04 -.212E-07 0.144E-03 0.456E+02 -.944E-07 -.925E+02 -.505E+02 0.359E-12 0.994E+02 0.492E+01 0.000E+00 -.684E+01 0.235E-03 0.815E-08 -.188E-03 -.456E+02 0.944E-07 0.925E+02 0.505E+02 0.988E-12 -.994E+02 -.492E+01 0.000E+00 0.684E+01 -.235E-03 -.815E-08 0.188E-03 -.362E+02 0.275E+02 -.485E+02 0.406E+02 -.295E+02 0.537E+02 -.439E+01 0.189E+01 -.512E+01 0.252E-03 -.523E-05 -.885E-04 0.362E+02 0.275E+02 0.485E+02 -.406E+02 -.295E+02 -.537E+02 0.439E+01 0.189E+01 0.512E+01 -.252E-03 -.521E-05 0.885E-04 0.362E+02 -.275E+02 0.485E+02 -.406E+02 0.295E+02 -.537E+02 0.439E+01 -.189E+01 0.512E+01 -.252E-03 0.523E-05 0.885E-04 -.362E+02 -.275E+02 -.485E+02 0.406E+02 0.295E+02 0.537E+02 -.439E+01 -.189E+01 -.512E+01 0.252E-03 0.521E-05 -.885E-04 0.423E+02 0.663E+02 0.175E+02 -.468E+02 -.724E+02 -.190E+02 0.447E+01 0.612E+01 0.157E+01 0.435E-03 0.546E-05 -.228E-03 -.423E+02 0.663E+02 -.175E+02 0.468E+02 -.724E+02 0.190E+02 -.447E+01 0.612E+01 -.157E+01 -.435E-03 0.554E-05 0.228E-03 -.423E+02 -.663E+02 -.175E+02 0.468E+02 0.724E+02 0.190E+02 -.447E+01 -.612E+01 -.157E+01 -.435E-03 -.546E-05 0.228E-03 0.423E+02 -.663E+02 0.175E+02 -.468E+02 0.724E+02 -.190E+02 0.447E+01 -.612E+01 0.157E+01 0.435E-03 -.554E-05 -.228E-03 -.627E+02 -.200E+02 0.450E+02 0.697E+02 0.199E+02 -.484E+02 -.700E+01 0.129E+00 0.334E+01 0.251E-03 0.445E-03 -.291E-05 0.627E+02 -.200E+02 -.450E+02 -.697E+02 0.199E+02 0.484E+02 0.700E+01 0.129E+00 -.334E+01 -.251E-03 0.445E-03 0.291E-05 0.627E+02 0.200E+02 -.450E+02 -.697E+02 -.199E+02 0.484E+02 0.700E+01 -.129E+00 -.334E+01 -.251E-03 -.445E-03 0.291E-05 -.627E+02 0.200E+02 0.450E+02 0.697E+02 -.199E+02 -.484E+02 -.700E+01 -.129E+00 0.334E+01 0.251E-03 -.445E-03 -.291E-05 -.165E+02 -.460E+02 -.232E+02 0.174E+02 0.496E+02 0.301E+02 -.977E+00 -.364E+01 -.690E+01 0.552E-04 0.304E-03 0.102E-03 0.165E+02 -.460E+02 0.232E+02 -.174E+02 0.496E+02 -.301E+02 0.977E+00 -.364E+01 0.690E+01 -.553E-04 0.304E-03 -.102E-03 0.165E+02 0.460E+02 0.232E+02 -.174E+02 -.496E+02 -.301E+02 0.977E+00 0.364E+01 0.690E+01 -.552E-04 -.304E-03 -.102E-03 -.165E+02 0.460E+02 -.232E+02 0.174E+02 -.496E+02 0.301E+02 -.977E+00 0.364E+01 -.690E+01 0.553E-04 -.304E-03 0.102E-03 -.344E+02 0.157E+02 0.594E+02 0.377E+02 -.132E+02 -.664E+02 -.325E+01 -.254E+01 0.698E+01 0.589E-03 0.362E-03 -.430E-03 0.344E+02 0.157E+02 -.594E+02 -.377E+02 -.132E+02 0.664E+02 0.325E+01 -.254E+01 -.698E+01 -.589E-03 0.362E-03 0.430E-03 0.344E+02 -.157E+02 -.594E+02 -.377E+02 0.132E+02 0.664E+02 0.325E+01 0.254E+01 -.698E+01 -.589E-03 -.362E-03 0.430E-03 -.344E+02 -.157E+02 0.594E+02 0.377E+02 0.132E+02 -.664E+02 -.325E+01 0.254E+01 0.698E+01 0.589E-03 -.362E-03 -.430E-03 -.449E+02 0.659E+02 -.147E+02 0.497E+02 -.716E+02 0.179E+02 -.479E+01 0.569E+01 -.328E+01 0.109E-02 -.361E-03 -.518E-03 0.449E+02 0.659E+02 0.147E+02 -.497E+02 -.716E+02 -.179E+02 0.479E+01 0.569E+01 0.328E+01 -.109E-02 -.360E-03 0.518E-03 0.449E+02 -.659E+02 0.147E+02 -.497E+02 0.716E+02 -.179E+02 0.479E+01 -.569E+01 0.328E+01 -.109E-02 0.361E-03 0.518E-03 -.449E+02 -.659E+02 -.147E+02 0.497E+02 0.716E+02 0.179E+02 -.479E+01 -.569E+01 -.328E+01 0.109E-02 0.360E-03 -.518E-03 -.102E+01 0.805E+02 -.533E+01 0.156E+01 -.882E+02 0.501E+01 -.569E+00 0.765E+01 0.301E+00 0.466E-03 -.525E-04 0.313E-03 0.102E+01 0.805E+02 0.533E+01 -.156E+01 -.882E+02 -.501E+01 0.569E+00 0.765E+01 -.301E+00 -.466E-03 -.525E-04 -.313E-03 0.102E+01 -.805E+02 0.533E+01 -.156E+01 0.882E+02 -.501E+01 0.569E+00 -.765E+01 -.301E+00 -.466E-03 0.525E-04 -.313E-03 -.102E+01 -.805E+02 -.533E+01 0.156E+01 0.882E+02 0.501E+01 -.569E+00 -.765E+01 0.301E+00 0.466E-03 0.525E-04 0.313E-03 0.431E+02 -.103E+02 0.220E+02 -.496E+02 0.119E+02 -.260E+02 0.647E+01 -.169E+01 0.397E+01 0.669E-03 0.123E-03 0.391E-03 -.431E+02 -.103E+02 -.220E+02 0.496E+02 0.119E+02 0.260E+02 -.647E+01 -.169E+01 -.397E+01 -.669E-03 0.123E-03 -.391E-03 -.431E+02 0.103E+02 -.220E+02 0.496E+02 -.119E+02 0.260E+02 -.647E+01 0.169E+01 -.397E+01 -.669E-03 -.123E-03 -.391E-03 0.431E+02 0.103E+02 0.220E+02 -.496E+02 -.119E+02 -.260E+02 0.647E+01 0.169E+01 0.397E+01 0.669E-03 -.123E-03 0.391E-03 -.589E+02 0.381E-05 0.178E+02 0.658E+02 0.229E-12 -.204E+02 -.690E+01 0.000E+00 0.264E+01 -.170E-04 0.200E-07 -.162E-03 0.589E+02 -.381E-05 -.178E+02 -.658E+02 0.122E-13 0.204E+02 0.690E+01 0.000E+00 -.264E+01 0.170E-04 -.200E-07 0.162E-03 0.122E+02 0.145E-05 -.803E+02 -.126E+02 -.205E-12 0.885E+02 0.325E+00 0.000E+00 -.812E+01 0.223E-04 0.164E-07 0.163E-03 -.122E+02 -.145E-05 0.803E+02 0.126E+02 0.114E-11 -.885E+02 -.325E+00 0.000E+00 0.812E+01 -.223E-04 -.164E-07 -.163E-03 ----------------------------------------------------------------------------------------------- -.140E-09 -.792E-11 -.436E-10 -.870E-13 0.554E-12 0.568E-12 0.799E-14 -.977E-14 -.355E-14 0.632E-11 -.976E-11 -.137E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35907 0.00000 3.87154 0.011205 -0.000000 -0.005532 5.49944 0.00000 5.51366 -0.011205 -0.000000 0.005532 2.98659 0.00000 8.95791 -0.008299 -0.000000 -0.010886 15.87191 0.00000 0.42729 0.008299 -0.000000 0.010886 22.84002 4.92941 7.87368 -0.003705 0.002670 -0.006036 15.72592 4.92941 1.43199 0.003705 0.002670 0.006036 5.87220 3.08470 1.47176 0.003705 -0.002670 0.006036 12.98630 3.08470 7.91344 -0.003705 -0.002670 -0.006036 9.42925 0.00000 4.69260 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50240 4.00706 4.71248 0.000000 -0.000000 0.000000 14.35611 4.00706 4.67272 0.000000 -0.000000 0.000000 19.51923 3.99511 2.21106 -0.020649 -0.006132 -0.002816 19.04670 3.99511 7.09461 0.020649 -0.006132 0.002816 9.19299 4.01901 7.13438 0.020649 0.006132 0.002816 9.66552 4.01901 2.25082 -0.020649 0.006132 -0.002816 21.16096 5.30296 4.82175 -0.041141 -0.010266 -0.026001 17.40497 5.30296 4.48392 0.041141 -0.010266 0.026001 7.55126 2.71116 4.52368 0.041141 0.010266 0.026001 11.30725 2.71116 4.86152 -0.041141 0.010266 -0.026001 16.92100 2.72918 9.25067 0.046891 -0.032609 -0.017810 21.64494 2.72918 0.05500 -0.046891 -0.032609 0.017810 11.79122 5.28494 0.09477 -0.046891 0.032609 0.017810 7.06728 5.28494 9.29043 0.046891 0.032609 -0.017810 3.76206 0.00000 2.72315 -0.001665 -0.000000 -0.002885 15.09645 0.00000 6.66205 0.001665 -0.000000 0.002885 2.18551 0.00000 5.96124 -0.021457 -0.000000 -0.005960 16.67299 0.00000 3.42396 0.021457 -0.000000 0.005960 23.19894 6.24320 1.15078 0.014792 -0.001015 0.010478 15.36700 6.24320 8.15489 -0.014792 -0.001015 -0.010478 5.51328 1.77091 8.19465 -0.014792 0.001015 -0.010478 13.34522 1.77091 1.19055 0.014792 0.001015 0.010478 20.31775 3.83899 8.65233 -0.016014 0.016508 -0.020447 18.24818 3.83899 0.65334 0.016014 0.016508 0.020447 8.39447 4.17513 0.69311 0.016014 -0.016508 0.020447 10.46404 4.17513 8.69209 -0.016014 -0.016508 -0.020447 20.72480 4.16786 3.96564 -0.007674 0.021202 -0.011326 17.84113 4.16786 5.34003 0.007674 0.021202 0.011326 7.98742 3.84625 5.37979 0.007674 -0.021202 0.011326 10.87109 3.84625 4.00541 -0.007674 -0.021202 -0.011326 20.59109 5.15855 6.17211 0.005389 0.022063 0.013288 17.97485 5.15855 3.13356 -0.005389 0.022063 -0.013288 8.12113 2.85557 3.17333 -0.005389 -0.022063 -0.013288 10.73737 2.85557 6.21187 0.005389 -0.022063 0.013288 20.72255 6.59805 4.19613 0.029426 -0.043084 0.006463 17.84339 6.59805 5.10954 -0.029426 -0.043084 -0.006463 7.98967 1.41607 5.14930 -0.029426 0.043084 -0.006463 10.86883 1.41607 4.23590 0.029426 0.043084 0.006463 20.28621 1.43022 8.98846 0.021391 0.023463 -0.004497 18.27973 1.43022 0.31722 -0.021391 0.023463 0.004497 8.42601 6.58390 0.35698 -0.021391 -0.023463 0.004497 10.43249 6.58390 9.02822 0.021391 -0.023463 -0.004497 21.12803 2.95871 1.44419 -0.015355 0.008893 0.027181 17.43791 2.95871 7.86149 0.015355 0.008893 -0.027181 7.58419 5.05540 7.90125 0.015355 -0.008893 -0.027181 11.27432 5.05540 1.48395 -0.015355 -0.008893 0.027181 22.64710 5.35944 4.90549 0.010024 0.012042 -0.004114 15.91884 5.35944 4.40019 -0.010024 0.012042 0.004114 6.06512 2.65467 4.43995 -0.010024 -0.012042 0.004114 12.79338 2.65467 4.94525 0.010024 -0.012042 -0.004114 3.40968 2.69931 0.14893 0.031520 -0.000751 -0.009481 15.44883 2.69931 9.23627 -0.031520 -0.000751 0.009481 25.30254 5.31480 9.19651 -0.031520 0.000751 0.009481 13.26340 5.31480 0.10916 0.031520 0.000751 -0.009481 0.61130 0.00000 2.00101 0.001691 -0.000000 0.031853 18.24721 0.00000 7.38419 -0.001691 -0.000000 -0.031853 9.98091 0.00000 6.65131 0.001604 -0.000000 0.003458 8.87760 0.00000 2.73389 -0.001604 -0.000000 -0.003458 3.64356 2.74437 6.11490 0.000874 -0.030165 0.010905 15.21494 2.74437 3.27030 -0.000874 -0.030165 -0.010905 25.06866 5.26974 3.23054 -0.000874 0.030165 -0.010905 13.49728 5.26974 6.07513 0.000874 0.030165 0.010905 20.23108 5.82712 1.57675 -0.006587 0.017722 -0.018519 18.33486 5.82712 7.72892 0.006587 0.017722 0.018519 8.48114 2.18699 7.76868 0.006587 -0.017722 0.018519 10.37736 2.18699 1.61652 -0.006587 -0.017722 -0.018519 19.81666 2.37467 6.05059 -0.000896 0.012958 -0.022949 18.74928 2.37467 3.25508 0.000896 0.012958 0.022949 8.89556 5.63945 3.29485 0.000896 -0.012958 0.022949 9.96295 5.63945 6.09035 -0.000896 -0.012958 -0.022949 3.58667 3.00981 3.18993 0.014486 -0.011435 0.025547 15.27184 3.00981 6.19527 -0.014486 -0.011435 -0.025547 25.12555 5.00430 6.15551 -0.014486 0.011435 -0.025547 13.44038 5.00430 3.15016 0.014486 0.011435 0.025547 12.33058 0.00000 7.80404 0.002129 -0.000000 0.009703 6.52792 0.00000 1.58116 -0.002129 -0.000000 -0.009703 1.56344 0.00000 2.24705 -0.047898 -0.000000 0.000719 17.29507 0.00000 7.13815 0.047898 -0.000000 -0.000719 0.10874 0.00000 2.83241 -0.005412 -0.000000 -0.040368 18.74976 0.00000 6.55279 0.005412 -0.000000 0.040368 10.91548 0.00000 7.00408 -0.005071 -0.000000 0.002422 7.94302 0.00000 2.38112 0.005071 -0.000000 -0.002422 9.41800 0.00000 7.44397 0.007811 -0.000000 -0.008543 9.44050 0.00000 1.94123 -0.007811 -0.000000 0.008543 4.26897 2.44967 6.84785 -0.014309 -0.003499 -0.006905 14.58953 2.44967 2.53735 0.014309 -0.003499 0.006905 24.44325 5.56444 2.49758 0.014309 0.003499 0.006905 14.12269 5.56444 6.80809 -0.014309 0.003499 -0.006905 3.08442 1.95087 5.92230 0.004838 0.019195 0.003822 15.77408 1.95087 3.46290 -0.004838 0.019195 -0.003822 25.62780 6.06325 3.42313 -0.004838 -0.019195 -0.003822 12.93814 6.06325 5.88254 0.004838 -0.019195 0.003822 21.13570 5.81451 1.17348 -0.008320 -0.028393 -0.013205 17.43023 5.81451 8.13219 0.008320 -0.028393 0.013205 7.57652 2.19961 8.17195 0.008320 0.028393 0.013205 11.28199 2.19961 1.21325 -0.008320 0.028393 -0.013205 20.37618 6.28200 2.44174 0.005524 -0.019918 -0.004730 18.18976 6.28200 6.86393 -0.005524 -0.019918 0.004730 8.33604 1.73212 6.90369 -0.005524 0.019918 0.004730 10.52246 1.73212 2.48151 0.005524 0.019918 -0.004730 20.23109 2.67322 5.20999 0.023140 -0.018275 0.025917 18.33485 2.67322 4.09568 -0.023140 -0.018275 -0.025917 8.48113 5.34090 4.13544 -0.023140 0.018275 -0.025917 10.37737 5.34090 5.24976 0.023140 0.018275 0.025917 20.41219 1.69416 6.43102 0.006206 -0.018127 -0.011734 18.15375 1.69416 2.87465 -0.006206 -0.018127 0.011734 8.30003 6.31996 2.91441 -0.006206 0.018127 0.011734 10.55847 6.31996 6.47079 0.006206 0.018127 -0.011734 3.65225 2.02283 3.14530 -0.002428 0.000782 -0.000289 15.20626 2.02283 6.23990 0.002428 0.000782 0.000289 25.05998 5.99129 6.20014 0.002428 -0.000782 0.000289 13.50596 5.99129 3.10553 -0.002428 -0.000782 -0.000289 22.46678 3.21248 2.60267 -0.003665 -0.000960 0.007175 16.09916 3.21248 6.70300 0.003665 -0.000960 -0.007175 6.24545 4.80164 6.74276 0.003665 0.000960 -0.007175 12.61306 4.80164 2.64244 -0.003665 0.000960 0.007175 13.27140 0.00000 7.47950 -0.016175 -0.000000 0.023663 5.58711 0.00000 1.90570 0.016175 -0.000000 -0.023663 12.32245 0.00000 8.78501 -0.024393 -0.000000 0.026960 6.53605 0.00000 0.60019 0.024393 -0.000000 -0.026960 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2956870172 eV energy without entropy= -689.2956870172 energy(sigma->0) = -689.29568702 d Force = 0.6319641E-03[ 0.171E-03, 0.109E-02] d Energy = 0.5211781E-03 0.111E-03 d Force =-0.1404466E+01[-0.141E+01,-0.140E+01] d Ewald =-0.2492292E+01 0.109E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2834017E-03 (-0.5362757E-01) number of electron 560.0000024 magnetization augmentation part 35.1216586 magnetization free energy = -0.676717791757E+03 energy without entropy= -0.676717791757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1058350E-02 (-0.1244013E-02) number of electron 560.0000024 magnetization augmentation part 35.1228265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8936 0.8936 free energy = -0.676718850107E+03 energy without entropy= -0.676718850107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4957373E-04 (-0.2629810E-04) number of electron 560.0000024 magnetization augmentation part 35.1231458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3080 1.0470 1.5689 free energy = -0.676718800533E+03 energy without entropy= -0.676718800533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.9816998E-05 (-0.1773596E-04) number of electron 560.0000024 magnetization augmentation part 35.1233186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 2.0957 0.9446 0.9446 free energy = -0.676718790716E+03 energy without entropy= -0.676718790716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.7757044E-06 (-0.2551502E-05) number of electron 560.0000024 magnetization augmentation part 35.1233186 magnetization free energy = -0.676718791492E+03 energy without entropy= -0.676718791492E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3796 2 -35.3796 3 -34.8684 4 -34.8684 5 -34.8213 6 -34.8213 7 -34.8213 8 -34.8213 9 -39.0026 10 -38.7845 11 -38.9120 12 -38.9120 13 -38.8658 14 -38.8658 15 -38.8658 16 -38.8658 17 -95.1157 18 -95.1157 19 -95.1157 20 -95.1157 21 -94.6195 22 -94.6195 23 -94.6195 24 -94.6195 25 -93.8087 26 -93.8087 27 -93.4608 28 -93.4608 29 -93.1388 30 -93.1388 31 -93.1388 32 -93.1388 33 -74.2239 34 -74.2239 35 -74.2239 36 -74.2239 37 -74.6669 38 -74.6669 39 -74.6669 40 -74.6669 41 -74.5619 42 -74.5619 43 -74.5619 44 -74.5619 45 -74.8066 46 -74.8066 47 -74.8066 48 -74.8066 49 -74.2474 50 -74.2474 51 -74.2474 52 -74.2474 53 -74.3172 54 -74.3172 55 -74.3172 56 -74.3172 57 -74.6956 58 -74.6956 59 -74.6956 60 -74.6956 61 -73.9740 62 -73.9740 63 -73.9740 64 -73.9740 65 -74.9701 66 -74.9701 67 -74.8037 68 -74.8037 69 -75.0668 70 -75.0668 71 -75.0668 72 -75.0668 73 -74.6691 74 -74.6691 75 -74.6691 76 -74.6691 77 -75.1581 78 -75.1581 79 -75.1581 80 -75.1581 81 -74.9440 82 -74.9440 83 -74.9440 84 -74.9440 85 -75.0485 86 -75.0485 87 -38.4938 88 -38.4938 89 -38.9262 90 -38.9262 91 -37.9614 92 -37.9614 93 -38.8539 94 -38.8539 95 -38.1546 96 -38.1545 97 -38.1546 98 -38.1545 99 -38.6021 100 -38.6021 101 -38.6021 102 -38.6021 103 -38.0271 104 -38.0271 105 -38.0271 106 -38.0271 107 -38.3198 108 -38.3199 109 -38.3198 110 -38.3199 111 -38.7191 112 -38.7190 113 -38.7191 114 -38.7190 115 -38.7206 116 -38.7206 117 -38.7206 118 -38.7206 119 -38.4451 120 -38.4451 121 -38.4451 122 -38.4451 123 -38.1882 124 -38.1882 125 -38.1882 126 -38.1882 127 -38.4939 128 -38.4939 129 -38.7351 130 -38.7351 E-fermi : -0.0637 XC(G=0): -8.6393 alpha+bet : -7.8846 Fermi energy: -0.0636977111 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1015 2.00000 2 -28.1015 2.00000 3 -27.6145 2.00000 4 -27.6143 2.00000 5 -27.5608 2.00000 6 -27.5606 2.00000 7 -27.5540 2.00000 8 -27.5540 2.00000 9 -23.5641 2.00000 10 -23.5542 2.00000 11 -23.4906 2.00000 12 -23.4870 2.00000 13 -23.0603 2.00000 14 -23.0551 2.00000 15 -23.0043 2.00000 16 -22.9997 2.00000 17 -19.9590 2.00000 18 -19.9413 2.00000 19 -19.8631 2.00000 20 -19.8502 2.00000 21 -19.7989 2.00000 22 -19.7973 2.00000 23 -19.7960 2.00000 24 -19.7690 2.00000 25 -19.6741 2.00000 26 -19.6720 2.00000 27 -19.6457 2.00000 28 -19.6425 2.00000 29 -19.6338 2.00000 30 -19.6138 2.00000 31 -19.5828 2.00000 32 -19.5817 2.00000 33 -19.5641 2.00000 34 -19.5599 2.00000 35 -19.5398 2.00000 36 -19.5011 2.00000 37 -19.3715 2.00000 38 -19.3545 2.00000 39 -19.3283 2.00000 40 -19.3124 2.00000 41 -19.3080 2.00000 42 -19.3023 2.00000 43 -19.2535 2.00000 44 -19.2424 2.00000 45 -19.2366 2.00000 46 -19.2264 2.00000 47 -19.1965 2.00000 48 -19.1931 2.00000 49 -19.1466 2.00000 50 -19.1312 2.00000 51 -18.9107 2.00000 52 -18.8684 2.00000 53 -18.8514 2.00000 54 -18.8375 2.00000 55 -18.8266 2.00000 56 -18.8089 2.00000 57 -18.7914 2.00000 58 -18.7901 2.00000 59 -18.7552 2.00000 60 -18.7435 2.00000 61 -18.7043 2.00000 62 -18.6874 2.00000 63 -13.4848 2.00000 64 -13.4836 2.00000 65 -13.0666 2.00000 66 -13.0650 2.00000 67 -12.9120 2.00000 68 -12.9090 2.00000 69 -12.7713 2.00000 70 -12.7687 2.00000 71 -11.6195 2.00000 72 -11.6192 2.00000 73 -11.6031 2.00000 74 -11.6008 2.00000 75 -11.5675 2.00000 76 -11.5673 2.00000 77 -11.1725 2.00000 78 -11.1638 2.00000 79 -11.1553 2.00000 80 -11.1461 2.00000 81 -11.1333 2.00000 82 -11.1299 2.00000 83 -11.1239 2.00000 84 -11.1137 2.00000 85 -11.1044 2.00000 86 -11.0989 2.00000 87 -11.0814 2.00000 88 -11.0777 2.00000 89 -11.0551 2.00000 90 -11.0524 2.00000 91 -11.0522 2.00000 92 -11.0500 2.00000 93 -11.0404 2.00000 94 -11.0392 2.00000 95 -9.5934 2.00000 96 -9.4066 2.00000 97 -9.3577 2.00000 98 -9.1824 2.00000 99 -8.9874 2.00000 100 -8.7519 2.00000 101 -8.7466 2.00000 102 -8.6237 2.00000 103 -8.0958 2.00000 104 -8.0150 2.00000 105 -7.7821 2.00000 106 -7.7751 2.00000 107 -7.7538 2.00000 108 -7.7462 2.00000 109 -7.6762 2.00000 110 -7.6612 2.00000 111 -7.5518 2.00000 112 -7.5490 2.00000 113 -7.5272 2.00000 114 -7.4871 2.00000 115 -7.4858 2.00000 116 -7.4493 2.00000 117 -7.4369 2.00000 118 -7.4186 2.00000 119 -7.3969 2.00000 120 -7.2875 2.00000 121 -7.2839 2.00000 122 -7.2427 2.00000 123 -7.1594 2.00000 124 -7.1253 2.00000 125 -7.0631 2.00000 126 -7.0156 2.00000 127 -6.9898 2.00000 128 -6.8384 2.00000 129 -6.8384 2.00000 130 -6.7371 2.00000 131 -6.6916 2.00000 132 -6.6837 2.00000 133 -6.6691 2.00000 134 -6.6184 2.00000 135 -6.5705 2.00000 136 -6.5584 2.00000 137 -6.4210 2.00000 138 -6.3589 2.00000 139 -6.2759 2.00000 140 -6.2615 2.00000 141 -6.2377 2.00000 142 -6.1237 2.00000 143 -6.1162 2.00000 144 -6.1087 2.00000 145 -5.9071 2.00000 146 -5.8974 2.00000 147 -5.7259 2.00000 148 -5.6854 2.00000 149 -5.4395 2.00000 150 -5.3960 2.00000 151 -5.2412 2.00000 152 -5.2128 2.00000 153 -5.0283 2.00000 154 -4.9484 2.00000 155 -4.9387 2.00000 156 -4.8000 2.00000 157 -4.7843 2.00000 158 -4.7497 2.00000 159 -4.6526 2.00000 160 -4.6369 2.00000 161 -4.6053 2.00000 162 -4.5500 2.00000 163 -4.5185 2.00000 164 -4.4917 2.00000 165 -4.3686 2.00000 166 -4.3549 2.00000 167 -4.1751 2.00000 168 -4.1550 2.00000 169 -3.9124 2.00000 170 -3.8062 2.00000 171 -3.7999 2.00000 172 -3.7832 2.00000 173 -3.7056 2.00000 174 -3.6765 2.00000 175 -3.6150 2.00000 176 -3.5712 2.00000 177 -3.4972 2.00000 178 -3.4665 2.00000 179 -3.4605 2.00000 180 -3.3974 2.00000 181 -3.3354 2.00000 182 -3.2875 2.00000 183 -3.2680 2.00000 184 -3.2485 2.00000 185 -3.2329 2.00000 186 -3.2325 2.00000 187 -3.1824 2.00000 188 -3.1742 2.00000 189 -3.1068 2.00000 190 -3.1029 2.00000 191 -3.0991 2.00000 192 -3.0208 2.00000 193 -2.9610 2.00000 194 -2.9576 2.00000 195 -2.8940 2.00000 196 -2.8600 2.00000 197 -2.8427 2.00000 198 -2.8246 2.00000 199 -2.7830 2.00000 200 -2.7464 2.00000 201 -2.7448 2.00000 202 -2.7211 2.00000 203 -2.5657 2.00000 204 -2.5248 2.00000 205 -2.5236 2.00000 206 -2.4896 2.00000 207 -2.4885 2.00000 208 -2.4743 2.00000 209 -2.3862 2.00000 210 -2.3524 2.00000 211 -2.3357 2.00000 212 -2.3235 2.00000 213 -2.2873 2.00000 214 -2.2715 2.00000 215 -2.2502 2.00000 216 -2.2205 2.00000 217 -2.1635 2.00000 218 -2.1317 2.00000 219 -2.0174 2.00000 220 -1.9741 2.00000 221 -1.9412 2.00000 222 -1.9330 2.00000 223 -1.8475 2.00000 224 -1.8261 2.00000 225 -1.8032 2.00000 226 -1.7998 2.00000 227 -1.7661 2.00000 228 -1.6835 2.00000 229 -1.6455 2.00000 230 -1.6454 2.00000 231 -1.6006 2.00000 232 -1.5768 2.00000 233 -1.5580 2.00000 234 -1.5520 2.00000 235 -1.4340 2.00000 236 -1.4130 2.00000 237 -1.3870 2.00000 238 -1.3559 2.00000 239 -1.3409 2.00000 240 -1.3378 2.00000 241 -1.3028 2.00000 242 -1.2983 2.00000 243 -1.2980 2.00000 244 -1.2794 2.00000 245 -1.2519 2.00000 246 -1.2229 2.00000 247 -1.1973 2.00000 248 -1.1973 2.00000 249 -1.1564 2.00000 250 -1.1490 2.00000 251 -1.1117 2.00000 252 -1.0742 2.00000 253 -1.0679 2.00000 254 -1.0519 2.00000 255 -1.0412 2.00000 256 -0.9898 2.00000 257 -0.9814 2.00000 258 -0.9447 2.00000 259 -0.9151 2.00000 260 -0.9133 2.00000 261 -0.9033 2.00000 262 -0.8963 2.00000 263 -0.8833 2.00000 264 -0.8644 2.00000 265 -0.8578 2.00000 266 -0.8415 2.00000 267 -0.7895 2.00000 268 -0.7440 2.00000 269 -0.7063 2.00000 270 -0.6737 2.00000 271 -0.6561 2.00000 272 -0.6446 2.00000 273 -0.6266 2.00000 274 -0.6182 2.00000 275 -0.5797 2.00000 276 -0.5598 2.00000 277 -0.4838 2.00000 278 -0.4781 2.00000 279 -0.3796 2.00000 280 -0.3434 2.00000 281 4.6427 0.00000 282 5.7692 0.00000 283 5.9279 0.00000 284 6.3638 0.00000 285 6.3749 0.00000 286 6.5398 0.00000 287 6.5402 0.00000 288 6.6657 0.00000 289 6.8309 0.00000 290 6.8798 0.00000 291 7.1080 0.00000 292 7.1291 0.00000 293 7.1678 0.00000 294 7.2267 0.00000 295 7.2745 0.00000 296 7.3315 0.00000 297 7.3391 0.00000 298 7.3751 0.00000 299 7.6571 0.00000 300 7.6915 0.00000 301 7.7187 0.00000 302 7.7239 0.00000 303 7.7270 0.00000 304 7.7708 0.00000 305 7.7719 0.00000 306 7.8422 0.00000 307 7.8703 0.00000 308 7.8906 0.00000 309 7.8984 0.00000 310 7.9332 0.00000 311 7.9567 0.00000 312 7.9681 0.00000 313 7.9915 0.00000 314 8.0279 0.00000 315 8.0910 0.00000 316 8.0958 0.00000 317 8.1126 0.00000 318 8.1667 0.00000 319 8.1754 0.00000 320 8.1868 0.00000 321 8.2401 0.00000 322 8.2698 0.00000 323 8.3051 0.00000 324 8.3992 0.00000 325 8.4183 0.00000 326 8.4274 0.00000 327 8.4288 0.00000 328 8.4310 0.00000 329 8.5303 0.00000 330 8.5342 0.00000 331 8.6216 0.00000 332 8.6261 0.00000 333 8.6508 0.00000 334 8.6862 0.00000 335 8.7091 0.00000 336 8.7652 0.00000 337 8.8140 0.00000 338 8.8316 0.00000 339 8.9006 0.00000 340 8.9179 0.00000 341 8.9267 0.00000 342 8.9402 0.00000 343 8.9860 0.00000 344 9.0163 0.00000 345 9.0362 0.00000 346 9.1010 0.00000 347 9.1222 0.00000 348 9.1253 0.00000 349 9.1610 0.00000 350 9.1954 0.00000 351 9.1993 0.00000 352 9.2483 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1015 2.00000 2 -28.1015 2.00000 3 -27.6144 2.00000 4 -27.6144 2.00000 5 -27.5607 2.00000 6 -27.5607 2.00000 7 -27.5540 2.00000 8 -27.5540 2.00000 9 -23.5633 2.00000 10 -23.5550 2.00000 11 -23.4913 2.00000 12 -23.4862 2.00000 13 -23.0608 2.00000 14 -23.0546 2.00000 15 -23.0036 2.00000 16 -23.0003 2.00000 17 -19.9558 2.00000 18 -19.9450 2.00000 19 -19.8614 2.00000 20 -19.8490 2.00000 21 -19.8004 2.00000 22 -19.7986 2.00000 23 -19.7950 2.00000 24 -19.7707 2.00000 25 -19.6727 2.00000 26 -19.6717 2.00000 27 -19.6452 2.00000 28 -19.6396 2.00000 29 -19.6379 2.00000 30 -19.6102 2.00000 31 -19.5908 2.00000 32 -19.5825 2.00000 33 -19.5614 2.00000 34 -19.5582 2.00000 35 -19.5400 2.00000 36 -19.5003 2.00000 37 -19.3707 2.00000 38 -19.3550 2.00000 39 -19.3285 2.00000 40 -19.3102 2.00000 41 -19.3081 2.00000 42 -19.3044 2.00000 43 -19.2482 2.00000 44 -19.2440 2.00000 45 -19.2413 2.00000 46 -19.2271 2.00000 47 -19.2001 2.00000 48 -19.1869 2.00000 49 -19.1433 2.00000 50 -19.1350 2.00000 51 -18.9106 2.00000 52 -18.8689 2.00000 53 -18.8514 2.00000 54 -18.8380 2.00000 55 -18.8268 2.00000 56 -18.8081 2.00000 57 -18.7914 2.00000 58 -18.7894 2.00000 59 -18.7555 2.00000 60 -18.7435 2.00000 61 -18.7045 2.00000 62 -18.6874 2.00000 63 -13.4844 2.00000 64 -13.4840 2.00000 65 -13.0669 2.00000 66 -13.0646 2.00000 67 -12.9108 2.00000 68 -12.9103 2.00000 69 -12.7702 2.00000 70 -12.7696 2.00000 71 -11.6198 2.00000 72 -11.6193 2.00000 73 -11.6023 2.00000 74 -11.6015 2.00000 75 -11.5674 2.00000 76 -11.5673 2.00000 77 -11.1692 2.00000 78 -11.1691 2.00000 79 -11.1514 2.00000 80 -11.1509 2.00000 81 -11.1273 2.00000 82 -11.1266 2.00000 83 -11.1241 2.00000 84 -11.1231 2.00000 85 -11.1001 2.00000 86 -11.0998 2.00000 87 -11.0797 2.00000 88 -11.0796 2.00000 89 -11.0545 2.00000 90 -11.0542 2.00000 91 -11.0510 2.00000 92 -11.0509 2.00000 93 -11.0397 2.00000 94 -11.0396 2.00000 95 -9.5872 2.00000 96 -9.4164 2.00000 97 -9.3526 2.00000 98 -9.1958 2.00000 99 -8.9496 2.00000 100 -8.7957 2.00000 101 -8.7373 2.00000 102 -8.6168 2.00000 103 -8.0694 2.00000 104 -8.0439 2.00000 105 -7.7930 2.00000 106 -7.7790 2.00000 107 -7.7413 2.00000 108 -7.7231 2.00000 109 -7.6882 2.00000 110 -7.6243 2.00000 111 -7.6085 2.00000 112 -7.5494 2.00000 113 -7.5198 2.00000 114 -7.5120 2.00000 115 -7.4797 2.00000 116 -7.4241 2.00000 117 -7.4124 2.00000 118 -7.4112 2.00000 119 -7.3871 2.00000 120 -7.3342 2.00000 121 -7.2687 2.00000 122 -7.2135 2.00000 123 -7.1746 2.00000 124 -7.1432 2.00000 125 -7.0474 2.00000 126 -7.0169 2.00000 127 -6.9707 2.00000 128 -6.9659 2.00000 129 -6.7863 2.00000 130 -6.7310 2.00000 131 -6.6780 2.00000 132 -6.6728 2.00000 133 -6.6530 2.00000 134 -6.6094 2.00000 135 -6.5685 2.00000 136 -6.5555 2.00000 137 -6.4434 2.00000 138 -6.3535 2.00000 139 -6.2826 2.00000 140 -6.2522 2.00000 141 -6.2487 2.00000 142 -6.1274 2.00000 143 -6.1120 2.00000 144 -6.1092 2.00000 145 -5.9156 2.00000 146 -5.8895 2.00000 147 -5.7174 2.00000 148 -5.6924 2.00000 149 -5.4248 2.00000 150 -5.4052 2.00000 151 -5.2657 2.00000 152 -5.2109 2.00000 153 -5.0057 2.00000 154 -4.9856 2.00000 155 -4.8605 2.00000 156 -4.8203 2.00000 157 -4.7478 2.00000 158 -4.7225 2.00000 159 -4.7050 2.00000 160 -4.6529 2.00000 161 -4.6283 2.00000 162 -4.5475 2.00000 163 -4.4972 2.00000 164 -4.4947 2.00000 165 -4.3786 2.00000 166 -4.3656 2.00000 167 -4.1830 2.00000 168 -4.1502 2.00000 169 -3.9260 2.00000 170 -3.8156 2.00000 171 -3.7907 2.00000 172 -3.7688 2.00000 173 -3.6988 2.00000 174 -3.6841 2.00000 175 -3.6192 2.00000 176 -3.5931 2.00000 177 -3.4813 2.00000 178 -3.4787 2.00000 179 -3.4588 2.00000 180 -3.4132 2.00000 181 -3.3317 2.00000 182 -3.2887 2.00000 183 -3.2635 2.00000 184 -3.2495 2.00000 185 -3.2034 2.00000 186 -3.2016 2.00000 187 -3.1777 2.00000 188 -3.1512 2.00000 189 -3.1509 2.00000 190 -3.1065 2.00000 191 -3.0830 2.00000 192 -3.0190 2.00000 193 -2.9718 2.00000 194 -2.9513 2.00000 195 -2.9370 2.00000 196 -2.8653 2.00000 197 -2.8456 2.00000 198 -2.7933 2.00000 199 -2.7596 2.00000 200 -2.7579 2.00000 201 -2.7549 2.00000 202 -2.7046 2.00000 203 -2.5372 2.00000 204 -2.5275 2.00000 205 -2.5191 2.00000 206 -2.5079 2.00000 207 -2.4856 2.00000 208 -2.4836 2.00000 209 -2.3977 2.00000 210 -2.3539 2.00000 211 -2.3278 2.00000 212 -2.3232 2.00000 213 -2.2808 2.00000 214 -2.2648 2.00000 215 -2.2543 2.00000 216 -2.2275 2.00000 217 -2.1553 2.00000 218 -2.1393 2.00000 219 -2.0045 2.00000 220 -1.9859 2.00000 221 -1.9742 2.00000 222 -1.9437 2.00000 223 -1.8422 2.00000 224 -1.8244 2.00000 225 -1.8033 2.00000 226 -1.7776 2.00000 227 -1.7546 2.00000 228 -1.6956 2.00000 229 -1.6525 2.00000 230 -1.6496 2.00000 231 -1.5867 2.00000 232 -1.5795 2.00000 233 -1.5667 2.00000 234 -1.5184 2.00000 235 -1.4643 2.00000 236 -1.3958 2.00000 237 -1.3835 2.00000 238 -1.3731 2.00000 239 -1.3410 2.00000 240 -1.3257 2.00000 241 -1.3167 2.00000 242 -1.3051 2.00000 243 -1.2877 2.00000 244 -1.2604 2.00000 245 -1.2509 2.00000 246 -1.2507 2.00000 247 -1.1858 2.00000 248 -1.1773 2.00000 249 -1.1752 2.00000 250 -1.1288 2.00000 251 -1.0976 2.00000 252 -1.0967 2.00000 253 -1.0849 2.00000 254 -1.0610 2.00000 255 -1.0441 2.00000 256 -0.9852 2.00000 257 -0.9716 2.00000 258 -0.9447 2.00000 259 -0.9436 2.00000 260 -0.9184 2.00000 261 -0.9163 2.00000 262 -0.8909 2.00000 263 -0.8755 2.00000 264 -0.8721 2.00000 265 -0.8214 2.00000 266 -0.8172 2.00000 267 -0.7960 2.00000 268 -0.7364 2.00000 269 -0.6979 2.00000 270 -0.6728 2.00000 271 -0.6645 2.00000 272 -0.6464 2.00000 273 -0.6379 2.00000 274 -0.6264 2.00000 275 -0.5767 2.00000 276 -0.5699 2.00000 277 -0.5275 2.00000 278 -0.4062 2.00000 279 -0.3907 2.00000 280 -0.3674 2.00000 281 5.0207 0.00000 282 5.1278 0.00000 283 6.0908 0.00000 284 6.1290 0.00000 285 6.4787 0.00000 286 6.5384 0.00000 287 6.5477 0.00000 288 6.7473 0.00000 289 6.9314 0.00000 290 7.0764 0.00000 291 7.0884 0.00000 292 7.1146 0.00000 293 7.2306 0.00000 294 7.2471 0.00000 295 7.3024 0.00000 296 7.3748 0.00000 297 7.3935 0.00000 298 7.5315 0.00000 299 7.5350 0.00000 300 7.5597 0.00000 301 7.6206 0.00000 302 7.6759 0.00000 303 7.7301 0.00000 304 7.7390 0.00000 305 7.7915 0.00000 306 7.7944 0.00000 307 7.8422 0.00000 308 7.8770 0.00000 309 7.8936 0.00000 310 7.9100 0.00000 311 7.9507 0.00000 312 7.9530 0.00000 313 8.0197 0.00000 314 8.0290 0.00000 315 8.0576 0.00000 316 8.0760 0.00000 317 8.1459 0.00000 318 8.1844 0.00000 319 8.2036 0.00000 320 8.2427 0.00000 321 8.2584 0.00000 322 8.2668 0.00000 323 8.3311 0.00000 324 8.3475 0.00000 325 8.3702 0.00000 326 8.3920 0.00000 327 8.4104 0.00000 328 8.4317 0.00000 329 8.5002 0.00000 330 8.5313 0.00000 331 8.5704 0.00000 332 8.5729 0.00000 333 8.6445 0.00000 334 8.7302 0.00000 335 8.7366 0.00000 336 8.8224 0.00000 337 8.8241 0.00000 338 8.8354 0.00000 339 8.8610 0.00000 340 8.9265 0.00000 341 8.9452 0.00000 342 8.9507 0.00000 343 8.9722 0.00000 344 8.9879 0.00000 345 9.0322 0.00000 346 9.0583 0.00000 347 9.1356 0.00000 348 9.1558 0.00000 349 9.1900 0.00000 350 9.2132 0.00000 351 9.2286 0.00000 352 9.2473 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1015 2.00000 2 -28.1015 2.00000 3 -27.6145 2.00000 4 -27.6143 2.00000 5 -27.5608 2.00000 6 -27.5606 2.00000 7 -27.5540 2.00000 8 -27.5540 2.00000 9 -23.5626 2.00000 10 -23.5558 2.00000 11 -23.4922 2.00000 12 -23.4854 2.00000 13 -23.0614 2.00000 14 -23.0540 2.00000 15 -23.0031 2.00000 16 -23.0010 2.00000 17 -19.9605 2.00000 18 -19.9396 2.00000 19 -19.8609 2.00000 20 -19.8492 2.00000 21 -19.8020 2.00000 22 -19.7974 2.00000 23 -19.7922 2.00000 24 -19.7745 2.00000 25 -19.6759 2.00000 26 -19.6676 2.00000 27 -19.6457 2.00000 28 -19.6394 2.00000 29 -19.6381 2.00000 30 -19.6148 2.00000 31 -19.5897 2.00000 32 -19.5828 2.00000 33 -19.5590 2.00000 34 -19.5571 2.00000 35 -19.5421 2.00000 36 -19.4994 2.00000 37 -19.3677 2.00000 38 -19.3563 2.00000 39 -19.3292 2.00000 40 -19.3137 2.00000 41 -19.3072 2.00000 42 -19.3025 2.00000 43 -19.2467 2.00000 44 -19.2434 2.00000 45 -19.2392 2.00000 46 -19.2334 2.00000 47 -19.2030 2.00000 48 -19.1806 2.00000 49 -19.1407 2.00000 50 -19.1393 2.00000 51 -18.9103 2.00000 52 -18.8696 2.00000 53 -18.8510 2.00000 54 -18.8390 2.00000 55 -18.8268 2.00000 56 -18.8072 2.00000 57 -18.7916 2.00000 58 -18.7888 2.00000 59 -18.7558 2.00000 60 -18.7434 2.00000 61 -18.7049 2.00000 62 -18.6873 2.00000 63 -13.4852 2.00000 64 -13.4832 2.00000 65 -13.0671 2.00000 66 -13.0642 2.00000 67 -12.9114 2.00000 68 -12.9095 2.00000 69 -12.7717 2.00000 70 -12.7681 2.00000 71 -11.6204 2.00000 72 -11.6190 2.00000 73 -11.6022 2.00000 74 -11.6016 2.00000 75 -11.5675 2.00000 76 -11.5672 2.00000 77 -11.1722 2.00000 78 -11.1640 2.00000 79 -11.1556 2.00000 80 -11.1455 2.00000 81 -11.1327 2.00000 82 -11.1309 2.00000 83 -11.1234 2.00000 84 -11.1151 2.00000 85 -11.1053 2.00000 86 -11.0984 2.00000 87 -11.0815 2.00000 88 -11.0775 2.00000 89 -11.0557 2.00000 90 -11.0531 2.00000 91 -11.0518 2.00000 92 -11.0494 2.00000 93 -11.0403 2.00000 94 -11.0393 2.00000 95 -9.5881 2.00000 96 -9.4079 2.00000 97 -9.3549 2.00000 98 -9.1909 2.00000 99 -8.9568 2.00000 100 -8.7893 2.00000 101 -8.7887 2.00000 102 -8.5690 2.00000 103 -8.0855 2.00000 104 -8.0114 2.00000 105 -7.8057 2.00000 106 -7.8040 2.00000 107 -7.7277 2.00000 108 -7.7147 2.00000 109 -7.6961 2.00000 110 -7.6633 2.00000 111 -7.5971 2.00000 112 -7.5115 2.00000 113 -7.5076 2.00000 114 -7.4955 2.00000 115 -7.4646 2.00000 116 -7.4575 2.00000 117 -7.4387 2.00000 118 -7.3922 2.00000 119 -7.3686 2.00000 120 -7.3461 2.00000 121 -7.2695 2.00000 122 -7.2350 2.00000 123 -7.1970 2.00000 124 -7.1374 2.00000 125 -7.0625 2.00000 126 -7.0090 2.00000 127 -6.9452 2.00000 128 -6.9135 2.00000 129 -6.8661 2.00000 130 -6.7401 2.00000 131 -6.6696 2.00000 132 -6.6654 2.00000 133 -6.6494 2.00000 134 -6.5877 2.00000 135 -6.5766 2.00000 136 -6.5468 2.00000 137 -6.4241 2.00000 138 -6.3824 2.00000 139 -6.2796 2.00000 140 -6.2526 2.00000 141 -6.2444 2.00000 142 -6.1250 2.00000 143 -6.1217 2.00000 144 -6.1027 2.00000 145 -5.9261 2.00000 146 -5.8806 2.00000 147 -5.7084 2.00000 148 -5.6967 2.00000 149 -5.4573 2.00000 150 -5.3613 2.00000 151 -5.2873 2.00000 152 -5.2094 2.00000 153 -5.0347 2.00000 154 -4.9561 2.00000 155 -4.8710 2.00000 156 -4.7871 2.00000 157 -4.7162 2.00000 158 -4.7089 2.00000 159 -4.6925 2.00000 160 -4.6882 2.00000 161 -4.6484 2.00000 162 -4.5726 2.00000 163 -4.5432 2.00000 164 -4.4352 2.00000 165 -4.3852 2.00000 166 -4.3741 2.00000 167 -4.1872 2.00000 168 -4.1458 2.00000 169 -3.9424 2.00000 170 -3.7959 2.00000 171 -3.7829 2.00000 172 -3.7818 2.00000 173 -3.7176 2.00000 174 -3.6878 2.00000 175 -3.6003 2.00000 176 -3.5705 2.00000 177 -3.4940 2.00000 178 -3.4867 2.00000 179 -3.4379 2.00000 180 -3.4216 2.00000 181 -3.3427 2.00000 182 -3.2996 2.00000 183 -3.2543 2.00000 184 -3.2524 2.00000 185 -3.2172 2.00000 186 -3.1877 2.00000 187 -3.1835 2.00000 188 -3.1655 2.00000 189 -3.1162 2.00000 190 -3.1118 2.00000 191 -3.0685 2.00000 192 -3.0657 2.00000 193 -2.9768 2.00000 194 -2.9370 2.00000 195 -2.8953 2.00000 196 -2.8550 2.00000 197 -2.8265 2.00000 198 -2.7906 2.00000 199 -2.7883 2.00000 200 -2.7804 2.00000 201 -2.7300 2.00000 202 -2.7038 2.00000 203 -2.5663 2.00000 204 -2.5330 2.00000 205 -2.5139 2.00000 206 -2.4939 2.00000 207 -2.4911 2.00000 208 -2.4566 2.00000 209 -2.4079 2.00000 210 -2.3588 2.00000 211 -2.3545 2.00000 212 -2.2905 2.00000 213 -2.2673 2.00000 214 -2.2639 2.00000 215 -2.2575 2.00000 216 -2.2374 2.00000 217 -2.1545 2.00000 218 -2.1486 2.00000 219 -2.0206 2.00000 220 -1.9837 2.00000 221 -1.9340 2.00000 222 -1.9101 2.00000 223 -1.8531 2.00000 224 -1.8470 2.00000 225 -1.8383 2.00000 226 -1.7984 2.00000 227 -1.7497 2.00000 228 -1.6964 2.00000 229 -1.6538 2.00000 230 -1.6302 2.00000 231 -1.5897 2.00000 232 -1.5811 2.00000 233 -1.5734 2.00000 234 -1.5059 2.00000 235 -1.4433 2.00000 236 -1.4344 2.00000 237 -1.3741 2.00000 238 -1.3728 2.00000 239 -1.3376 2.00000 240 -1.3325 2.00000 241 -1.3240 2.00000 242 -1.3144 2.00000 243 -1.3109 2.00000 244 -1.2616 2.00000 245 -1.2576 2.00000 246 -1.2214 2.00000 247 -1.2168 2.00000 248 -1.1629 2.00000 249 -1.1544 2.00000 250 -1.1382 2.00000 251 -1.1129 2.00000 252 -1.0671 2.00000 253 -1.0591 2.00000 254 -1.0506 2.00000 255 -1.0180 2.00000 256 -0.9942 2.00000 257 -0.9840 2.00000 258 -0.9671 2.00000 259 -0.9634 2.00000 260 -0.9403 2.00000 261 -0.9057 2.00000 262 -0.8777 2.00000 263 -0.8735 2.00000 264 -0.8689 2.00000 265 -0.8274 2.00000 266 -0.7999 2.00000 267 -0.7894 2.00000 268 -0.7372 2.00000 269 -0.6972 2.00000 270 -0.6926 2.00000 271 -0.6661 2.00000 272 -0.6460 2.00000 273 -0.6351 2.00000 274 -0.6222 2.00000 275 -0.5820 2.00000 276 -0.5664 2.00000 277 -0.5177 2.00000 278 -0.4501 2.00000 279 -0.3857 2.00000 280 -0.3378 2.00000 281 5.2278 0.00000 282 5.3490 0.00000 283 5.3815 0.00000 284 6.0044 0.00000 285 6.4760 0.00000 286 6.6155 0.00000 287 6.8147 0.00000 288 6.8327 0.00000 289 6.9997 0.00000 290 7.1012 0.00000 291 7.1156 0.00000 292 7.1564 0.00000 293 7.1596 0.00000 294 7.3390 0.00000 295 7.3520 0.00000 296 7.3606 0.00000 297 7.3919 0.00000 298 7.4439 0.00000 299 7.5703 0.00000 300 7.5766 0.00000 301 7.5871 0.00000 302 7.6721 0.00000 303 7.7051 0.00000 304 7.7110 0.00000 305 7.7779 0.00000 306 7.8047 0.00000 307 7.8240 0.00000 308 7.8332 0.00000 309 7.8821 0.00000 310 7.8943 0.00000 311 7.9265 0.00000 312 7.9706 0.00000 313 8.0156 0.00000 314 8.0199 0.00000 315 8.0964 0.00000 316 8.1013 0.00000 317 8.1623 0.00000 318 8.1760 0.00000 319 8.1955 0.00000 320 8.1992 0.00000 321 8.2222 0.00000 322 8.2497 0.00000 323 8.3697 0.00000 324 8.3916 0.00000 325 8.3976 0.00000 326 8.4256 0.00000 327 8.4504 0.00000 328 8.4874 0.00000 329 8.4915 0.00000 330 8.5387 0.00000 331 8.5767 0.00000 332 8.6251 0.00000 333 8.6820 0.00000 334 8.7384 0.00000 335 8.7560 0.00000 336 8.7627 0.00000 337 8.7799 0.00000 338 8.8015 0.00000 339 8.8096 0.00000 340 8.8406 0.00000 341 8.8406 0.00000 342 8.9019 0.00000 343 8.9332 0.00000 344 8.9925 0.00000 345 9.0343 0.00000 346 9.0426 0.00000 347 9.0472 0.00000 348 9.0851 0.00000 349 9.1296 0.00000 350 9.1989 0.00000 351 9.2735 0.00000 352 9.2926 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1015 2.00000 2 -28.1015 2.00000 3 -27.6145 2.00000 4 -27.6143 2.00000 5 -27.5608 2.00000 6 -27.5606 2.00000 7 -27.5541 2.00000 8 -27.5540 2.00000 9 -23.5639 2.00000 10 -23.5540 2.00000 11 -23.4904 2.00000 12 -23.4869 2.00000 13 -23.0604 2.00000 14 -23.0553 2.00000 15 -23.0043 2.00000 16 -22.9998 2.00000 17 -19.9636 2.00000 18 -19.9462 2.00000 19 -19.8598 2.00000 20 -19.8528 2.00000 21 -19.8000 2.00000 22 -19.7971 2.00000 23 -19.7953 2.00000 24 -19.7586 2.00000 25 -19.6753 2.00000 26 -19.6716 2.00000 27 -19.6420 2.00000 28 -19.6331 2.00000 29 -19.6329 2.00000 30 -19.6235 2.00000 31 -19.5876 2.00000 32 -19.5802 2.00000 33 -19.5647 2.00000 34 -19.5578 2.00000 35 -19.5499 2.00000 36 -19.4886 2.00000 37 -19.3703 2.00000 38 -19.3536 2.00000 39 -19.3284 2.00000 40 -19.3116 2.00000 41 -19.3062 2.00000 42 -19.3035 2.00000 43 -19.2539 2.00000 44 -19.2425 2.00000 45 -19.2394 2.00000 46 -19.2142 2.00000 47 -19.1974 2.00000 48 -19.1866 2.00000 49 -19.1558 2.00000 50 -19.1370 2.00000 51 -18.9107 2.00000 52 -18.8692 2.00000 53 -18.8529 2.00000 54 -18.8399 2.00000 55 -18.8270 2.00000 56 -18.8087 2.00000 57 -18.7934 2.00000 58 -18.7905 2.00000 59 -18.7548 2.00000 60 -18.7429 2.00000 61 -18.7041 2.00000 62 -18.6872 2.00000 63 -13.4886 2.00000 64 -13.4883 2.00000 65 -13.0591 2.00000 66 -13.0562 2.00000 67 -12.9132 2.00000 68 -12.9099 2.00000 69 -12.7718 2.00000 70 -12.7675 2.00000 71 -11.6203 2.00000 72 -11.6199 2.00000 73 -11.6031 2.00000 74 -11.6013 2.00000 75 -11.5689 2.00000 76 -11.5683 2.00000 77 -11.1735 2.00000 78 -11.1648 2.00000 79 -11.1558 2.00000 80 -11.1465 2.00000 81 -11.1331 2.00000 82 -11.1295 2.00000 83 -11.1244 2.00000 84 -11.1149 2.00000 85 -11.1047 2.00000 86 -11.0988 2.00000 87 -11.0814 2.00000 88 -11.0781 2.00000 89 -11.0540 2.00000 90 -11.0535 2.00000 91 -11.0527 2.00000 92 -11.0501 2.00000 93 -11.0406 2.00000 94 -11.0397 2.00000 95 -9.5680 2.00000 96 -9.3722 2.00000 97 -9.3311 2.00000 98 -9.1505 2.00000 99 -9.0103 2.00000 100 -8.8076 2.00000 101 -8.8044 2.00000 102 -8.6581 2.00000 103 -8.0598 2.00000 104 -8.0178 2.00000 105 -7.8159 2.00000 106 -7.7744 2.00000 107 -7.7584 2.00000 108 -7.7438 2.00000 109 -7.6959 2.00000 110 -7.6788 2.00000 111 -7.5637 2.00000 112 -7.5453 2.00000 113 -7.5374 2.00000 114 -7.5030 2.00000 115 -7.4535 2.00000 116 -7.4470 2.00000 117 -7.4461 2.00000 118 -7.3846 2.00000 119 -7.3502 2.00000 120 -7.3077 2.00000 121 -7.3044 2.00000 122 -7.2648 2.00000 123 -7.1384 2.00000 124 -7.1259 2.00000 125 -7.0531 2.00000 126 -6.9609 2.00000 127 -6.9555 2.00000 128 -6.9527 2.00000 129 -6.7717 2.00000 130 -6.7509 2.00000 131 -6.6776 2.00000 132 -6.6601 2.00000 133 -6.6469 2.00000 134 -6.6118 2.00000 135 -6.5933 2.00000 136 -6.5082 2.00000 137 -6.4558 2.00000 138 -6.3399 2.00000 139 -6.2782 2.00000 140 -6.2622 2.00000 141 -6.2435 2.00000 142 -6.1656 2.00000 143 -6.1462 2.00000 144 -6.0820 2.00000 145 -5.9126 2.00000 146 -5.8962 2.00000 147 -5.7324 2.00000 148 -5.6756 2.00000 149 -5.4375 2.00000 150 -5.3734 2.00000 151 -5.2113 2.00000 152 -5.1998 2.00000 153 -5.0570 2.00000 154 -4.9707 2.00000 155 -4.9254 2.00000 156 -4.7918 2.00000 157 -4.7648 2.00000 158 -4.7607 2.00000 159 -4.6700 2.00000 160 -4.6438 2.00000 161 -4.6116 2.00000 162 -4.5849 2.00000 163 -4.5319 2.00000 164 -4.4335 2.00000 165 -4.3470 2.00000 166 -4.3036 2.00000 167 -4.2627 2.00000 168 -4.2304 2.00000 169 -3.8959 2.00000 170 -3.8714 2.00000 171 -3.8126 2.00000 172 -3.7729 2.00000 173 -3.6764 2.00000 174 -3.6654 2.00000 175 -3.6057 2.00000 176 -3.5634 2.00000 177 -3.4227 2.00000 178 -3.3830 2.00000 179 -3.3396 2.00000 180 -3.3310 2.00000 181 -3.2848 2.00000 182 -3.2759 2.00000 183 -3.2684 2.00000 184 -3.2391 2.00000 185 -3.2105 2.00000 186 -3.1917 2.00000 187 -3.1846 2.00000 188 -3.1777 2.00000 189 -3.1569 2.00000 190 -3.1492 2.00000 191 -3.0710 2.00000 192 -3.0636 2.00000 193 -3.0253 2.00000 194 -3.0219 2.00000 195 -2.8989 2.00000 196 -2.8695 2.00000 197 -2.8598 2.00000 198 -2.8486 2.00000 199 -2.8327 2.00000 200 -2.7731 2.00000 201 -2.7339 2.00000 202 -2.6904 2.00000 203 -2.5833 2.00000 204 -2.5802 2.00000 205 -2.5794 2.00000 206 -2.5662 2.00000 207 -2.4934 2.00000 208 -2.4889 2.00000 209 -2.3764 2.00000 210 -2.3579 2.00000 211 -2.2976 2.00000 212 -2.2955 2.00000 213 -2.2803 2.00000 214 -2.2520 2.00000 215 -2.2370 2.00000 216 -2.2269 2.00000 217 -2.1906 2.00000 218 -2.1003 2.00000 219 -2.0014 2.00000 220 -1.9570 2.00000 221 -1.8819 2.00000 222 -1.8752 2.00000 223 -1.8285 2.00000 224 -1.8253 2.00000 225 -1.8038 2.00000 226 -1.7784 2.00000 227 -1.7577 2.00000 228 -1.7344 2.00000 229 -1.6228 2.00000 230 -1.6135 2.00000 231 -1.6005 2.00000 232 -1.5863 2.00000 233 -1.5648 2.00000 234 -1.5355 2.00000 235 -1.4392 2.00000 236 -1.4292 2.00000 237 -1.4263 2.00000 238 -1.3724 2.00000 239 -1.3579 2.00000 240 -1.3181 2.00000 241 -1.2989 2.00000 242 -1.2973 2.00000 243 -1.2774 2.00000 244 -1.2759 2.00000 245 -1.2637 2.00000 246 -1.2208 2.00000 247 -1.2058 2.00000 248 -1.2035 2.00000 249 -1.1430 2.00000 250 -1.1270 2.00000 251 -1.0800 2.00000 252 -1.0721 2.00000 253 -1.0707 2.00000 254 -1.0630 2.00000 255 -1.0299 2.00000 256 -0.9998 2.00000 257 -0.9937 2.00000 258 -0.9810 2.00000 259 -0.9592 2.00000 260 -0.9533 2.00000 261 -0.9044 2.00000 262 -0.9029 2.00000 263 -0.9016 2.00000 264 -0.9010 2.00000 265 -0.8407 2.00000 266 -0.8374 2.00000 267 -0.7965 2.00000 268 -0.7404 2.00000 269 -0.7315 2.00000 270 -0.6753 2.00000 271 -0.6738 2.00000 272 -0.6507 2.00000 273 -0.6285 2.00000 274 -0.6182 2.00000 275 -0.5818 2.00000 276 -0.5590 2.00000 277 -0.4893 2.00000 278 -0.4720 2.00000 279 -0.3825 2.00000 280 -0.3386 2.00000 281 5.1906 0.00000 282 5.4422 0.00000 283 6.1869 0.00000 284 6.2201 0.00000 285 6.3122 0.00000 286 6.3283 0.00000 287 6.6481 0.00000 288 6.6850 0.00000 289 6.7991 0.00000 290 6.8234 0.00000 291 7.0332 0.00000 292 7.1010 0.00000 293 7.1347 0.00000 294 7.1562 0.00000 295 7.1758 0.00000 296 7.2693 0.00000 297 7.2994 0.00000 298 7.3924 0.00000 299 7.5110 0.00000 300 7.5936 0.00000 301 7.6129 0.00000 302 7.6133 0.00000 303 7.6962 0.00000 304 7.7334 0.00000 305 7.7740 0.00000 306 7.8634 0.00000 307 7.8864 0.00000 308 7.9289 0.00000 309 7.9347 0.00000 310 7.9828 0.00000 311 8.0051 0.00000 312 8.0447 0.00000 313 8.0452 0.00000 314 8.0558 0.00000 315 8.0969 0.00000 316 8.1058 0.00000 317 8.1785 0.00000 318 8.1945 0.00000 319 8.2267 0.00000 320 8.2490 0.00000 321 8.2580 0.00000 322 8.2862 0.00000 323 8.3323 0.00000 324 8.3477 0.00000 325 8.4633 0.00000 326 8.4678 0.00000 327 8.5413 0.00000 328 8.5553 0.00000 329 8.5611 0.00000 330 8.5867 0.00000 331 8.6429 0.00000 332 8.6763 0.00000 333 8.7206 0.00000 334 8.7257 0.00000 335 8.7350 0.00000 336 8.7425 0.00000 337 8.8152 0.00000 338 8.8663 0.00000 339 8.9074 0.00000 340 8.9422 0.00000 341 8.9751 0.00000 342 8.9800 0.00000 343 8.9947 0.00000 344 9.0162 0.00000 345 9.0176 0.00000 346 9.1142 0.00000 347 9.1375 0.00000 348 9.1580 0.00000 349 9.1590 0.00000 350 9.1816 0.00000 351 9.2207 0.00000 352 9.2315 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1015 2.00000 2 -28.1015 2.00000 3 -27.6144 2.00000 4 -27.6144 2.00000 5 -27.5607 2.00000 6 -27.5607 2.00000 7 -27.5540 2.00000 8 -27.5540 2.00000 9 -23.5632 2.00000 10 -23.5548 2.00000 11 -23.4913 2.00000 12 -23.4861 2.00000 13 -23.0610 2.00000 14 -23.0548 2.00000 15 -23.0038 2.00000 16 -23.0004 2.00000 17 -19.9607 2.00000 18 -19.9496 2.00000 19 -19.8585 2.00000 20 -19.8522 2.00000 21 -19.8054 2.00000 22 -19.8004 2.00000 23 -19.7852 2.00000 24 -19.7636 2.00000 25 -19.6736 2.00000 26 -19.6710 2.00000 27 -19.6389 2.00000 28 -19.6369 2.00000 29 -19.6322 2.00000 30 -19.6220 2.00000 31 -19.5960 2.00000 32 -19.5797 2.00000 33 -19.5607 2.00000 34 -19.5573 2.00000 35 -19.5508 2.00000 36 -19.4884 2.00000 37 -19.3687 2.00000 38 -19.3547 2.00000 39 -19.3286 2.00000 40 -19.3089 2.00000 41 -19.3085 2.00000 42 -19.3037 2.00000 43 -19.2490 2.00000 44 -19.2452 2.00000 45 -19.2413 2.00000 46 -19.2186 2.00000 47 -19.1995 2.00000 48 -19.1806 2.00000 49 -19.1524 2.00000 50 -19.1408 2.00000 51 -18.9113 2.00000 52 -18.8691 2.00000 53 -18.8530 2.00000 54 -18.8403 2.00000 55 -18.8274 2.00000 56 -18.8080 2.00000 57 -18.7926 2.00000 58 -18.7907 2.00000 59 -18.7552 2.00000 60 -18.7430 2.00000 61 -18.7043 2.00000 62 -18.6872 2.00000 63 -13.4889 2.00000 64 -13.4880 2.00000 65 -13.0589 2.00000 66 -13.0563 2.00000 67 -12.9118 2.00000 68 -12.9113 2.00000 69 -12.7696 2.00000 70 -12.7695 2.00000 71 -11.6206 2.00000 72 -11.6201 2.00000 73 -11.6026 2.00000 74 -11.6018 2.00000 75 -11.5687 2.00000 76 -11.5685 2.00000 77 -11.1703 2.00000 78 -11.1702 2.00000 79 -11.1514 2.00000 80 -11.1510 2.00000 81 -11.1275 2.00000 82 -11.1268 2.00000 83 -11.1248 2.00000 84 -11.1237 2.00000 85 -11.1002 2.00000 86 -11.1000 2.00000 87 -11.0801 2.00000 88 -11.0799 2.00000 89 -11.0536 2.00000 90 -11.0535 2.00000 91 -11.0519 2.00000 92 -11.0518 2.00000 93 -11.0401 2.00000 94 -11.0399 2.00000 95 -9.5670 2.00000 96 -9.3731 2.00000 97 -9.3317 2.00000 98 -9.1511 2.00000 99 -9.0017 2.00000 100 -8.8185 2.00000 101 -8.8046 2.00000 102 -8.6548 2.00000 103 -8.0425 2.00000 104 -8.0308 2.00000 105 -7.8090 2.00000 106 -7.7856 2.00000 107 -7.7671 2.00000 108 -7.7302 2.00000 109 -7.6890 2.00000 110 -7.6370 2.00000 111 -7.6311 2.00000 112 -7.5637 2.00000 113 -7.5231 2.00000 114 -7.5147 2.00000 115 -7.4680 2.00000 116 -7.4196 2.00000 117 -7.4138 2.00000 118 -7.3998 2.00000 119 -7.3497 2.00000 120 -7.3320 2.00000 121 -7.2828 2.00000 122 -7.2507 2.00000 123 -7.1476 2.00000 124 -7.1253 2.00000 125 -7.0724 2.00000 126 -6.9521 2.00000 127 -6.9367 2.00000 128 -6.9279 2.00000 129 -6.8186 2.00000 130 -6.7539 2.00000 131 -6.7042 2.00000 132 -6.6726 2.00000 133 -6.6384 2.00000 134 -6.5918 2.00000 135 -6.5785 2.00000 136 -6.5177 2.00000 137 -6.4367 2.00000 138 -6.3130 2.00000 139 -6.3034 2.00000 140 -6.2574 2.00000 141 -6.2478 2.00000 142 -6.1632 2.00000 143 -6.1562 2.00000 144 -6.0817 2.00000 145 -5.9136 2.00000 146 -5.8951 2.00000 147 -5.7144 2.00000 148 -5.6956 2.00000 149 -5.4096 2.00000 150 -5.3818 2.00000 151 -5.2312 2.00000 152 -5.2100 2.00000 153 -5.0282 2.00000 154 -5.0197 2.00000 155 -4.8548 2.00000 156 -4.8196 2.00000 157 -4.7537 2.00000 158 -4.7165 2.00000 159 -4.7150 2.00000 160 -4.6619 2.00000 161 -4.6088 2.00000 162 -4.5804 2.00000 163 -4.4970 2.00000 164 -4.4840 2.00000 165 -4.3463 2.00000 166 -4.3099 2.00000 167 -4.2706 2.00000 168 -4.2226 2.00000 169 -3.9052 2.00000 170 -3.8681 2.00000 171 -3.8165 2.00000 172 -3.7640 2.00000 173 -3.6714 2.00000 174 -3.6694 2.00000 175 -3.5986 2.00000 176 -3.5552 2.00000 177 -3.4098 2.00000 178 -3.4053 2.00000 179 -3.3388 2.00000 180 -3.3363 2.00000 181 -3.3133 2.00000 182 -3.2776 2.00000 183 -3.2597 2.00000 184 -3.2332 2.00000 185 -3.2323 2.00000 186 -3.1883 2.00000 187 -3.1802 2.00000 188 -3.1565 2.00000 189 -3.1313 2.00000 190 -3.1308 2.00000 191 -3.0897 2.00000 192 -3.0438 2.00000 193 -3.0340 2.00000 194 -3.0229 2.00000 195 -2.8979 2.00000 196 -2.8582 2.00000 197 -2.8417 2.00000 198 -2.8415 2.00000 199 -2.8054 2.00000 200 -2.7945 2.00000 201 -2.7382 2.00000 202 -2.7359 2.00000 203 -2.5923 2.00000 204 -2.5878 2.00000 205 -2.5735 2.00000 206 -2.5669 2.00000 207 -2.4925 2.00000 208 -2.4860 2.00000 209 -2.3589 2.00000 210 -2.3219 2.00000 211 -2.3141 2.00000 212 -2.3053 2.00000 213 -2.2809 2.00000 214 -2.2552 2.00000 215 -2.2383 2.00000 216 -2.2379 2.00000 217 -2.1886 2.00000 218 -2.1174 2.00000 219 -2.0079 2.00000 220 -1.9567 2.00000 221 -1.8835 2.00000 222 -1.8629 2.00000 223 -1.8492 2.00000 224 -1.8230 2.00000 225 -1.7965 2.00000 226 -1.7723 2.00000 227 -1.7598 2.00000 228 -1.7520 2.00000 229 -1.6298 2.00000 230 -1.6201 2.00000 231 -1.5994 2.00000 232 -1.5811 2.00000 233 -1.5324 2.00000 234 -1.5296 2.00000 235 -1.4601 2.00000 236 -1.4192 2.00000 237 -1.4172 2.00000 238 -1.3801 2.00000 239 -1.3557 2.00000 240 -1.3181 2.00000 241 -1.3084 2.00000 242 -1.2837 2.00000 243 -1.2775 2.00000 244 -1.2723 2.00000 245 -1.2634 2.00000 246 -1.2382 2.00000 247 -1.1950 2.00000 248 -1.1913 2.00000 249 -1.1737 2.00000 250 -1.1119 2.00000 251 -1.1002 2.00000 252 -1.0933 2.00000 253 -1.0525 2.00000 254 -1.0470 2.00000 255 -1.0373 2.00000 256 -1.0035 2.00000 257 -0.9883 2.00000 258 -0.9684 2.00000 259 -0.9598 2.00000 260 -0.9489 2.00000 261 -0.9173 2.00000 262 -0.9100 2.00000 263 -0.9046 2.00000 264 -0.8952 2.00000 265 -0.8222 2.00000 266 -0.8204 2.00000 267 -0.7944 2.00000 268 -0.7359 2.00000 269 -0.7274 2.00000 270 -0.6780 2.00000 271 -0.6730 2.00000 272 -0.6504 2.00000 273 -0.6418 2.00000 274 -0.6285 2.00000 275 -0.5779 2.00000 276 -0.5697 2.00000 277 -0.5341 2.00000 278 -0.4041 2.00000 279 -0.3867 2.00000 280 -0.3662 2.00000 281 5.3852 0.00000 282 5.6387 0.00000 283 5.7425 0.00000 284 5.8794 0.00000 285 6.4094 0.00000 286 6.4378 0.00000 287 6.5707 0.00000 288 6.6393 0.00000 289 6.8352 0.00000 290 6.9026 0.00000 291 7.0553 0.00000 292 7.1134 0.00000 293 7.1648 0.00000 294 7.2058 0.00000 295 7.2292 0.00000 296 7.3810 0.00000 297 7.4014 0.00000 298 7.4666 0.00000 299 7.4914 0.00000 300 7.5732 0.00000 301 7.5884 0.00000 302 7.6469 0.00000 303 7.6965 0.00000 304 7.7658 0.00000 305 7.8307 0.00000 306 7.8366 0.00000 307 7.8599 0.00000 308 7.8685 0.00000 309 7.9253 0.00000 310 7.9475 0.00000 311 7.9551 0.00000 312 7.9619 0.00000 313 8.0469 0.00000 314 8.0711 0.00000 315 8.0884 0.00000 316 8.1012 0.00000 317 8.1289 0.00000 318 8.1318 0.00000 319 8.2442 0.00000 320 8.2558 0.00000 321 8.3231 0.00000 322 8.3355 0.00000 323 8.3704 0.00000 324 8.3738 0.00000 325 8.3950 0.00000 326 8.4560 0.00000 327 8.5009 0.00000 328 8.5176 0.00000 329 8.5626 0.00000 330 8.5816 0.00000 331 8.6043 0.00000 332 8.6263 0.00000 333 8.6691 0.00000 334 8.7211 0.00000 335 8.7391 0.00000 336 8.7550 0.00000 337 8.8219 0.00000 338 8.8409 0.00000 339 8.9213 0.00000 340 8.9323 0.00000 341 8.9495 0.00000 342 8.9940 0.00000 343 9.0107 0.00000 344 9.0214 0.00000 345 9.0722 0.00000 346 9.0927 0.00000 347 9.1214 0.00000 348 9.1273 0.00000 349 9.1996 0.00000 350 9.2150 0.00000 351 9.2181 0.00000 352 9.2633 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1015 2.00000 2 -28.1015 2.00000 3 -27.6145 2.00000 4 -27.6143 2.00000 5 -27.5608 2.00000 6 -27.5606 2.00000 7 -27.5541 2.00000 8 -27.5540 2.00000 9 -23.5624 2.00000 10 -23.5556 2.00000 11 -23.4922 2.00000 12 -23.4853 2.00000 13 -23.0616 2.00000 14 -23.0541 2.00000 15 -23.0032 2.00000 16 -23.0010 2.00000 17 -19.9652 2.00000 18 -19.9441 2.00000 19 -19.8580 2.00000 20 -19.8522 2.00000 21 -19.8101 2.00000 22 -19.7961 2.00000 23 -19.7797 2.00000 24 -19.7709 2.00000 25 -19.6753 2.00000 26 -19.6667 2.00000 27 -19.6394 2.00000 28 -19.6375 2.00000 29 -19.6372 2.00000 30 -19.6213 2.00000 31 -19.5924 2.00000 32 -19.5789 2.00000 33 -19.5582 2.00000 34 -19.5573 2.00000 35 -19.5553 2.00000 36 -19.4882 2.00000 37 -19.3659 2.00000 38 -19.3559 2.00000 39 -19.3290 2.00000 40 -19.3136 2.00000 41 -19.3050 2.00000 42 -19.3029 2.00000 43 -19.2482 2.00000 44 -19.2423 2.00000 45 -19.2417 2.00000 46 -19.2262 2.00000 47 -19.2003 2.00000 48 -19.1741 2.00000 49 -19.1504 2.00000 50 -19.1446 2.00000 51 -18.9106 2.00000 52 -18.8702 2.00000 53 -18.8529 2.00000 54 -18.8409 2.00000 55 -18.8277 2.00000 56 -18.8072 2.00000 57 -18.7920 2.00000 58 -18.7908 2.00000 59 -18.7553 2.00000 60 -18.7430 2.00000 61 -18.7046 2.00000 62 -18.6872 2.00000 63 -13.4895 2.00000 64 -13.4875 2.00000 65 -13.0587 2.00000 66 -13.0563 2.00000 67 -12.9126 2.00000 68 -12.9104 2.00000 69 -12.7718 2.00000 70 -12.7672 2.00000 71 -11.6208 2.00000 72 -11.6201 2.00000 73 -11.6039 2.00000 74 -11.6005 2.00000 75 -11.5687 2.00000 76 -11.5684 2.00000 77 -11.1733 2.00000 78 -11.1651 2.00000 79 -11.1562 2.00000 80 -11.1460 2.00000 81 -11.1325 2.00000 82 -11.1304 2.00000 83 -11.1238 2.00000 84 -11.1163 2.00000 85 -11.1055 2.00000 86 -11.0984 2.00000 87 -11.0816 2.00000 88 -11.0777 2.00000 89 -11.0544 2.00000 90 -11.0544 2.00000 91 -11.0524 2.00000 92 -11.0497 2.00000 93 -11.0405 2.00000 94 -11.0393 2.00000 95 -9.5638 2.00000 96 -9.3765 2.00000 97 -9.3315 2.00000 98 -9.1526 2.00000 99 -8.9944 2.00000 100 -8.8199 2.00000 101 -8.8140 2.00000 102 -8.6501 2.00000 103 -8.0561 2.00000 104 -8.0020 2.00000 105 -7.8145 2.00000 106 -7.8098 2.00000 107 -7.7606 2.00000 108 -7.7227 2.00000 109 -7.6881 2.00000 110 -7.6719 2.00000 111 -7.5851 2.00000 112 -7.5502 2.00000 113 -7.5196 2.00000 114 -7.5162 2.00000 115 -7.4649 2.00000 116 -7.4371 2.00000 117 -7.4262 2.00000 118 -7.4011 2.00000 119 -7.3679 2.00000 120 -7.3272 2.00000 121 -7.2905 2.00000 122 -7.2156 2.00000 123 -7.1689 2.00000 124 -7.1328 2.00000 125 -7.0474 2.00000 126 -6.9402 2.00000 127 -6.9348 2.00000 128 -6.9327 2.00000 129 -6.8388 2.00000 130 -6.7601 2.00000 131 -6.6967 2.00000 132 -6.6762 2.00000 133 -6.6585 2.00000 134 -6.6026 2.00000 135 -6.5560 2.00000 136 -6.5114 2.00000 137 -6.4279 2.00000 138 -6.3151 2.00000 139 -6.2966 2.00000 140 -6.2579 2.00000 141 -6.2474 2.00000 142 -6.1886 2.00000 143 -6.1374 2.00000 144 -6.0800 2.00000 145 -5.9306 2.00000 146 -5.8717 2.00000 147 -5.7215 2.00000 148 -5.7024 2.00000 149 -5.4214 2.00000 150 -5.3302 2.00000 151 -5.2657 2.00000 152 -5.2057 2.00000 153 -5.0557 2.00000 154 -5.0052 2.00000 155 -4.8940 2.00000 156 -4.7734 2.00000 157 -4.7212 2.00000 158 -4.7209 2.00000 159 -4.6958 2.00000 160 -4.6862 2.00000 161 -4.6142 2.00000 162 -4.5754 2.00000 163 -4.5483 2.00000 164 -4.4639 2.00000 165 -4.3370 2.00000 166 -4.3197 2.00000 167 -4.2692 2.00000 168 -4.2264 2.00000 169 -3.9082 2.00000 170 -3.8633 2.00000 171 -3.8235 2.00000 172 -3.7602 2.00000 173 -3.6815 2.00000 174 -3.6708 2.00000 175 -3.5557 2.00000 176 -3.5505 2.00000 177 -3.4317 2.00000 178 -3.4086 2.00000 179 -3.3413 2.00000 180 -3.3114 2.00000 181 -3.3033 2.00000 182 -3.3024 2.00000 183 -3.2711 2.00000 184 -3.2351 2.00000 185 -3.2245 2.00000 186 -3.1842 2.00000 187 -3.1605 2.00000 188 -3.1433 2.00000 189 -3.1270 2.00000 190 -3.1253 2.00000 191 -3.0861 2.00000 192 -3.0783 2.00000 193 -3.0620 2.00000 194 -3.0186 2.00000 195 -2.8989 2.00000 196 -2.8949 2.00000 197 -2.8398 2.00000 198 -2.7986 2.00000 199 -2.7891 2.00000 200 -2.7789 2.00000 201 -2.7422 2.00000 202 -2.7358 2.00000 203 -2.6025 2.00000 204 -2.5895 2.00000 205 -2.5764 2.00000 206 -2.5621 2.00000 207 -2.4807 2.00000 208 -2.4777 2.00000 209 -2.4022 2.00000 210 -2.3214 2.00000 211 -2.3091 2.00000 212 -2.2764 2.00000 213 -2.2741 2.00000 214 -2.2691 2.00000 215 -2.2638 2.00000 216 -2.2163 2.00000 217 -2.1725 2.00000 218 -2.1335 2.00000 219 -2.0155 2.00000 220 -1.9538 2.00000 221 -1.8860 2.00000 222 -1.8563 2.00000 223 -1.8563 2.00000 224 -1.8478 2.00000 225 -1.7906 2.00000 226 -1.7700 2.00000 227 -1.7673 2.00000 228 -1.7581 2.00000 229 -1.6225 2.00000 230 -1.6036 2.00000 231 -1.6008 2.00000 232 -1.5919 2.00000 233 -1.5358 2.00000 234 -1.5103 2.00000 235 -1.4357 2.00000 236 -1.4320 2.00000 237 -1.4103 2.00000 238 -1.3663 2.00000 239 -1.3649 2.00000 240 -1.3219 2.00000 241 -1.3212 2.00000 242 -1.3201 2.00000 243 -1.3089 2.00000 244 -1.2955 2.00000 245 -1.2461 2.00000 246 -1.2441 2.00000 247 -1.2141 2.00000 248 -1.1735 2.00000 249 -1.1299 2.00000 250 -1.1265 2.00000 251 -1.0768 2.00000 252 -1.0743 2.00000 253 -1.0664 2.00000 254 -1.0464 2.00000 255 -1.0066 2.00000 256 -0.9952 2.00000 257 -0.9726 2.00000 258 -0.9670 2.00000 259 -0.9580 2.00000 260 -0.9453 2.00000 261 -0.9436 2.00000 262 -0.9314 2.00000 263 -0.9129 2.00000 264 -0.9021 2.00000 265 -0.8293 2.00000 266 -0.7953 2.00000 267 -0.7914 2.00000 268 -0.7330 2.00000 269 -0.7179 2.00000 270 -0.6968 2.00000 271 -0.6747 2.00000 272 -0.6478 2.00000 273 -0.6468 2.00000 274 -0.6264 2.00000 275 -0.5863 2.00000 276 -0.5628 2.00000 277 -0.5294 2.00000 278 -0.4495 2.00000 279 -0.3756 2.00000 280 -0.3390 2.00000 281 5.4870 0.00000 282 5.6721 0.00000 283 5.8863 0.00000 284 5.8907 0.00000 285 6.1143 0.00000 286 6.1839 0.00000 287 6.3694 0.00000 288 6.7645 0.00000 289 6.9440 0.00000 290 6.9466 0.00000 291 7.1377 0.00000 292 7.1528 0.00000 293 7.1981 0.00000 294 7.2173 0.00000 295 7.3263 0.00000 296 7.3549 0.00000 297 7.4287 0.00000 298 7.4418 0.00000 299 7.5635 0.00000 300 7.5693 0.00000 301 7.6496 0.00000 302 7.6564 0.00000 303 7.7071 0.00000 304 7.7563 0.00000 305 7.7705 0.00000 306 7.7870 0.00000 307 7.8607 0.00000 308 7.8771 0.00000 309 7.8891 0.00000 310 7.9425 0.00000 311 7.9627 0.00000 312 7.9999 0.00000 313 8.0265 0.00000 314 8.0576 0.00000 315 8.1142 0.00000 316 8.1276 0.00000 317 8.1372 0.00000 318 8.1806 0.00000 319 8.1922 0.00000 320 8.2465 0.00000 321 8.2590 0.00000 322 8.2913 0.00000 323 8.3167 0.00000 324 8.3778 0.00000 325 8.3910 0.00000 326 8.4153 0.00000 327 8.4972 0.00000 328 8.5145 0.00000 329 8.5476 0.00000 330 8.6573 0.00000 331 8.6757 0.00000 332 8.6796 0.00000 333 8.7000 0.00000 334 8.7336 0.00000 335 8.7385 0.00000 336 8.8025 0.00000 337 8.8232 0.00000 338 8.8357 0.00000 339 8.8703 0.00000 340 8.9338 0.00000 341 8.9491 0.00000 342 8.9660 0.00000 343 8.9785 0.00000 344 9.0392 0.00000 345 9.0493 0.00000 346 9.0754 0.00000 347 9.1227 0.00000 348 9.1735 0.00000 349 9.1942 0.00000 350 9.2033 0.00000 351 9.2360 0.00000 352 9.2399 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.126 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.126 -2.144 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.756 -0.000 -0.000 -16.510 -0.000 -0.000 -0.001 -0.001 -0.000 -16.758 0.001 -0.000 -16.511 0.001 -0.001 -0.002 -0.000 0.001 -16.759 -0.000 0.001 -16.512 -0.000 -0.000 -16.510 -0.000 -0.000 -16.259 -0.000 -0.000 -0.001 -0.001 -0.000 -16.511 0.001 -0.000 -16.261 0.001 -0.001 -0.002 -0.000 0.001 -16.512 -0.000 0.001 -16.261 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.028 0.000 0.020 0.028 0.000 0.000 0.000 -0.001 0.001 -0.006 0.218 0.000 0.089 0.032 0.000 -0.076 -0.017 0.000 0.000 0.003 -0.000 -0.001 0.000 0.000 3.338 0.000 0.000 -1.312 0.000 0.000 0.033 0.012 0.000 0.000 0.000 -0.019 0.089 0.000 3.291 0.014 0.000 -1.284 -0.006 0.000 0.000 0.035 -0.016 -0.009 -0.028 0.032 0.000 0.014 3.213 0.000 -0.006 -1.211 0.000 0.000 -0.023 -0.012 -0.002 0.000 0.000 -1.312 0.000 0.000 1.297 0.000 0.000 -0.025 -0.011 0.000 0.000 0.000 0.020 -0.076 0.000 -1.284 -0.006 0.000 1.287 -0.002 0.000 0.000 -0.028 0.016 0.008 0.028 -0.017 0.000 -0.006 -1.211 0.000 -0.002 1.219 0.000 0.000 0.018 0.012 0.004 0.000 0.000 0.033 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.012 0.000 0.000 -0.011 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.016 -0.012 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.009 -0.002 0.000 0.008 0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2983632 Edisp (eV): -12.57849 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1155.60526 1155.60526 1155.60526 Ewald -5215.34976 -8186.39020 -7468.21427 0.00000 -0.00000 426.42214 Hartree 5997.41232 3914.47342 4281.44097 -0.00001 0.00002 290.46561 E(xc) -2509.68499 -2513.75771 -2511.83249 0.00014 0.00002 1.20685 Local -9064.80831 -4196.32974 -5132.06229 0.00172 -0.00001 -689.70915 n-local -688.15926 -696.01749 -691.18418 -0.01484 0.00063 -1.25110 augment 157.37537 168.86167 158.00535 -0.00128 0.00026 -1.17769 Kinetic 10180.81142 10367.85423 10221.35416 0.06211 -0.00027 -26.86622 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.79556 -14.43823 -13.69789 -0.00000 0.00000 0.33658 ------------------------------------------------------------------------------------- Total -0.59349 -0.13879 -0.58539 0.00000 0.00000 -0.57299 in kB -0.63637 -0.14881 -0.62768 0.00000 0.00000 -0.61438 external pressure = -0.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1494.22 direct lattice vectors reciprocal lattice vectors 19.705354692 0.000000000 -0.079966049 0.050766107 -0.062389063 0.004553821 9.852677346 8.014225163 -0.039983024 0.000000000 0.124778126 0.000000000 -0.849043760 0.000000000 9.465159991 0.000428896 0.000000000 0.105689091 length of vectors 19.705516946 12.700576935 9.503164155 0.080562585 0.124778126 0.105689961 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.206E-05 0.562E+02 0.131E+03 0.182E-10 -.568E+02 0.662E+00 0.000E+00 0.537E+00 0.296E-02 0.149E-06 0.398E-03 0.132E+03 -.206E-05 -.562E+02 -.131E+03 -.182E-10 0.568E+02 -.662E+00 0.000E+00 -.537E+00 -.296E-02 -.149E-06 -.398E-03 -.133E+03 -.299E-05 0.520E+02 0.132E+03 0.525E-11 -.526E+02 0.108E+01 0.169E-20 0.548E+00 -.976E-03 -.268E-06 0.204E-02 0.133E+03 0.299E-05 -.520E+02 -.132E+03 -.514E-11 0.526E+02 -.108E+01 -.169E-20 -.548E+00 0.976E-03 0.268E-06 -.204E-02 -.325E+02 -.766E+02 -.645E+02 0.320E+02 0.759E+02 0.652E+02 0.444E+00 0.617E+00 -.561E+00 -.130E-02 0.393E-03 -.206E-02 0.325E+02 -.766E+02 0.645E+02 -.320E+02 0.759E+02 -.652E+02 -.444E+00 0.617E+00 0.561E+00 0.130E-02 0.393E-03 0.206E-02 0.325E+02 0.766E+02 0.645E+02 -.320E+02 -.759E+02 -.652E+02 -.444E+00 -.617E+00 0.561E+00 0.130E-02 -.393E-03 0.206E-02 -.325E+02 0.766E+02 -.645E+02 0.320E+02 -.759E+02 0.652E+02 0.444E+00 -.617E+00 -.561E+00 -.130E-02 -.393E-03 -.206E-02 -.726E-12 -.162E-13 -.203E-11 -.428E-12 -.366E-14 -.902E-13 0.297E-27 0.000E+00 0.101E-27 -.756E-12 -.753E-12 -.526E-12 0.523E-13 0.843E-13 0.294E-13 0.130E-13 0.653E-13 0.258E-13 -.278E-27 0.000E+00 0.000E+00 0.255E-12 -.317E-12 0.544E-12 -.513E-13 -.534E-13 -.179E-13 0.415E-13 -.751E-13 0.431E-13 0.505E-28 0.000E+00 0.000E+00 -.834E-12 -.640E-12 -.128E-11 -.422E-12 -.352E-12 0.189E-11 0.106E-12 0.986E-13 0.839E-13 -.126E-28 0.000E+00 -.101E-27 0.104E-12 0.952E-12 -.850E-12 -.198E+01 0.433E+01 0.772E+01 0.194E+01 -.426E+01 -.844E+01 0.333E-01 -.507E-01 0.692E+00 0.214E-03 0.180E-03 0.577E-03 0.198E+01 0.433E+01 -.772E+01 -.194E+01 -.426E+01 0.844E+01 -.333E-01 -.507E-01 -.692E+00 -.214E-03 0.180E-03 -.577E-03 0.198E+01 -.433E+01 -.772E+01 -.194E+01 0.426E+01 0.844E+01 -.333E-01 0.507E-01 -.692E+00 -.214E-03 -.180E-03 -.577E-03 -.198E+01 -.433E+01 0.772E+01 0.194E+01 0.426E+01 -.844E+01 0.333E-01 0.507E-01 0.692E+00 0.214E-03 -.180E-03 0.577E-03 -.630E+02 -.399E+01 -.120E+01 0.622E+02 0.241E+01 0.252E+01 0.892E+00 0.159E+01 -.135E+01 -.196E-02 -.902E-03 0.455E-03 0.630E+02 -.399E+01 0.120E+01 -.622E+02 0.241E+01 -.252E+01 -.892E+00 0.159E+01 0.135E+01 0.196E-02 -.902E-03 -.456E-03 0.630E+02 0.399E+01 0.120E+01 -.622E+02 -.241E+01 -.252E+01 -.892E+00 -.159E+01 0.135E+01 0.196E-02 0.902E-03 -.455E-03 -.630E+02 0.399E+01 -.120E+01 0.622E+02 -.241E+01 0.252E+01 0.892E+00 -.159E+01 -.135E+01 -.196E-02 0.902E-03 0.456E-03 0.385E+02 0.458E+01 0.718E+01 -.407E+02 -.438E+01 -.649E+01 0.212E+01 -.209E+00 -.705E+00 0.383E-03 0.452E-04 -.227E-02 -.385E+02 0.458E+01 -.718E+01 0.407E+02 -.438E+01 0.649E+01 -.212E+01 -.209E+00 0.705E+00 -.383E-03 0.452E-04 0.227E-02 -.385E+02 -.458E+01 -.718E+01 0.407E+02 0.438E+01 0.649E+01 -.212E+01 0.209E+00 0.705E+00 -.383E-03 -.452E-04 0.227E-02 0.385E+02 -.458E+01 0.718E+01 -.407E+02 0.438E+01 -.649E+01 0.212E+01 0.209E+00 -.705E+00 0.383E-03 -.452E-04 -.227E-02 0.286E+02 -.362E-05 -.586E+02 -.291E+02 0.227E-12 0.589E+02 0.482E+00 0.000E+00 -.279E+00 -.219E-02 0.297E-07 0.340E-02 -.286E+02 0.362E-05 0.586E+02 0.291E+02 -.505E-13 -.589E+02 -.482E+00 0.000E+00 0.279E+00 0.219E-02 -.297E-07 -.340E-02 0.210E+02 -.908E-06 0.820E+02 -.212E+02 -.153E-11 -.826E+02 0.215E+00 -.108E-18 0.629E+00 -.645E-02 0.183E-06 -.308E-04 -.210E+02 0.908E-06 -.820E+02 0.212E+02 0.163E-11 0.826E+02 -.215E+00 0.108E-18 -.629E+00 0.645E-02 -.183E-06 0.308E-04 0.219E+02 -.836E+02 0.313E+02 -.221E+02 0.838E+02 -.317E+02 0.239E+00 -.166E+00 0.385E+00 0.112E-02 -.177E-03 -.290E-03 -.219E+02 -.836E+02 -.313E+02 0.221E+02 0.838E+02 0.317E+02 -.239E+00 -.166E+00 -.385E+00 -.112E-02 -.177E-03 0.290E-03 -.219E+02 0.836E+02 -.313E+02 0.221E+02 -.838E+02 0.317E+02 -.239E+00 0.166E+00 -.385E+00 -.112E-02 0.177E-03 0.290E-03 0.219E+02 0.836E+02 0.313E+02 -.221E+02 -.838E+02 -.317E+02 0.239E+00 0.166E+00 0.385E+00 0.112E-02 0.177E-03 -.290E-03 0.333E+02 -.207E+03 0.999E+02 -.434E+02 0.242E+03 -.120E+03 0.102E+02 -.349E+02 0.199E+02 -.113E-03 0.225E-03 -.108E-03 -.333E+02 -.207E+03 -.999E+02 0.434E+02 0.242E+03 0.120E+03 -.102E+02 -.349E+02 -.199E+02 0.113E-03 0.225E-03 0.108E-03 -.333E+02 0.207E+03 -.999E+02 0.434E+02 -.242E+03 0.120E+03 -.102E+02 0.349E+02 -.199E+02 0.113E-03 -.225E-03 0.108E-03 0.333E+02 0.207E+03 0.999E+02 -.434E+02 -.242E+03 -.120E+03 0.102E+02 0.349E+02 0.199E+02 -.113E-03 -.225E-03 -.108E-03 -.346E+01 0.220E+03 0.125E+03 -.588E+01 -.255E+03 -.147E+03 0.935E+01 0.347E+02 0.224E+02 -.187E-02 -.211E-02 0.338E-03 0.346E+01 0.220E+03 -.125E+03 0.588E+01 -.255E+03 0.147E+03 -.935E+01 0.347E+02 -.224E+02 0.187E-02 -.211E-02 -.338E-03 0.346E+01 -.220E+03 -.125E+03 0.588E+01 0.255E+03 0.147E+03 -.935E+01 -.347E+02 -.224E+02 0.187E-02 0.211E-02 -.338E-03 -.346E+01 -.220E+03 0.125E+03 -.588E+01 0.255E+03 -.147E+03 0.935E+01 -.347E+02 0.224E+02 -.187E-02 0.211E-02 0.338E-03 0.295E+02 -.420E+01 -.248E+03 -.439E+02 0.390E+01 0.290E+03 0.145E+02 0.303E+00 -.421E+02 -.129E-02 0.817E-03 0.982E-03 -.295E+02 -.420E+01 0.248E+03 0.439E+02 0.390E+01 -.290E+03 -.145E+02 0.303E+00 0.421E+02 0.129E-02 0.817E-03 -.983E-03 -.295E+02 0.420E+01 0.248E+03 0.439E+02 -.390E+01 -.290E+03 -.145E+02 -.303E+00 0.421E+02 0.129E-02 -.817E-03 -.982E-03 0.295E+02 0.420E+01 -.248E+03 -.439E+02 -.390E+01 0.290E+03 0.145E+02 -.303E+00 -.421E+02 -.129E-02 -.817E-03 0.983E-03 -.180E+02 -.202E+03 0.110E+03 0.998E+01 0.236E+03 -.128E+03 0.806E+01 -.339E+02 0.179E+02 -.407E-03 0.424E-03 0.525E-03 0.180E+02 -.202E+03 -.110E+03 -.998E+01 0.236E+03 0.128E+03 -.806E+01 -.339E+02 -.179E+02 0.407E-03 0.424E-03 -.525E-03 0.180E+02 0.202E+03 -.110E+03 -.998E+01 -.236E+03 0.128E+03 -.806E+01 0.339E+02 -.179E+02 0.407E-03 -.424E-03 -.525E-03 -.180E+02 0.202E+03 0.110E+03 0.998E+01 -.236E+03 -.128E+03 0.806E+01 0.339E+02 0.179E+02 -.407E-03 -.424E-03 0.525E-03 0.256E+02 0.199E+03 0.109E+03 -.367E+02 -.233E+03 -.127E+03 0.112E+02 0.342E+02 0.181E+02 0.707E-03 0.126E-02 0.130E-02 -.256E+02 0.199E+03 -.109E+03 0.367E+02 -.233E+03 0.127E+03 -.112E+02 0.342E+02 -.181E+02 -.707E-03 0.126E-02 -.130E-02 -.256E+02 -.199E+03 -.109E+03 0.367E+02 0.233E+03 0.127E+03 -.112E+02 -.342E+02 -.181E+02 -.707E-03 -.126E-02 -.130E-02 0.256E+02 -.199E+03 0.109E+03 -.367E+02 0.233E+03 -.127E+03 0.112E+02 -.342E+02 0.181E+02 0.707E-03 -.126E-02 0.130E-02 0.385E+02 0.102E+01 -.213E+03 -.499E+02 0.833E+00 0.251E+03 0.114E+02 -.184E+01 -.379E+02 -.253E-03 -.424E-03 0.296E-02 -.385E+02 0.102E+01 0.213E+03 0.499E+02 0.833E+00 -.251E+03 -.114E+02 -.184E+01 0.379E+02 0.253E-03 -.424E-03 -.296E-02 -.385E+02 -.102E+01 0.213E+03 0.499E+02 -.833E+00 -.251E+03 -.114E+02 0.184E+01 0.379E+02 0.253E-03 0.424E-03 -.296E-02 0.385E+02 -.102E+01 -.213E+03 -.499E+02 -.833E+00 0.251E+03 0.114E+02 0.184E+01 -.379E+02 -.253E-03 0.424E-03 0.296E-02 -.251E+03 -.476E+02 -.878E+01 0.292E+03 0.537E+02 0.120E+02 -.408E+02 -.614E+01 -.326E+01 0.418E-03 0.280E-03 -.241E-03 0.251E+03 -.476E+02 0.878E+01 -.292E+03 0.537E+02 -.120E+02 0.408E+02 -.614E+01 0.326E+01 -.419E-03 0.280E-03 0.240E-03 0.251E+03 0.476E+02 0.878E+01 -.292E+03 -.537E+02 -.120E+02 0.408E+02 0.614E+01 0.326E+01 -.418E-03 -.280E-03 0.241E-03 -.251E+03 0.476E+02 -.878E+01 0.292E+03 -.537E+02 0.120E+02 -.408E+02 0.614E+01 -.326E+01 0.419E-03 -.280E-03 -.240E-03 -.265E+03 0.183E+02 0.249E+01 0.312E+03 -.190E+02 -.189E+01 -.467E+02 0.761E+00 -.630E+00 -.406E-03 -.931E-03 0.142E-03 0.265E+03 0.183E+02 -.249E+01 -.312E+03 -.190E+02 0.189E+01 0.467E+02 0.761E+00 0.630E+00 0.406E-03 -.931E-03 -.142E-03 0.265E+03 -.183E+02 -.249E+01 -.312E+03 0.190E+02 0.189E+01 0.467E+02 -.761E+00 0.630E+00 0.406E-03 0.931E-03 -.142E-03 -.265E+03 -.183E+02 0.249E+01 0.312E+03 0.190E+02 -.189E+01 -.467E+02 -.761E+00 -.630E+00 -.406E-03 0.931E-03 0.142E-03 0.322E+01 0.130E-04 -.115E+03 -.156E+02 0.447E-11 0.812E+02 0.124E+02 0.000E+00 0.342E+02 -.205E-02 0.858E-08 0.332E-02 -.322E+01 -.130E-04 0.115E+03 0.156E+02 -.417E-11 -.812E+02 -.124E+02 0.000E+00 -.342E+02 0.205E-02 -.858E-08 -.332E-02 0.377E+01 0.444E-05 -.118E+03 -.978E+01 0.351E-11 0.858E+02 0.600E+01 0.000E+00 0.326E+02 0.719E-03 0.705E-07 -.141E-02 -.377E+01 -.444E-05 0.118E+03 0.978E+01 -.347E-11 -.858E+02 -.600E+01 0.000E+00 -.326E+02 -.719E-03 -.705E-07 0.141E-02 0.218E+02 0.565E+02 0.140E+01 -.252E+02 -.246E+02 -.125E+02 0.348E+01 -.320E+02 0.111E+02 -.108E-03 -.107E-02 -.609E-03 -.218E+02 0.565E+02 -.140E+01 0.252E+02 -.246E+02 0.125E+02 -.348E+01 -.320E+02 -.111E+02 0.108E-03 -.107E-02 0.609E-03 -.218E+02 -.565E+02 -.140E+01 0.252E+02 0.246E+02 0.125E+02 -.348E+01 0.320E+02 -.111E+02 0.108E-03 0.107E-02 0.609E-03 0.218E+02 -.565E+02 0.140E+01 -.252E+02 0.246E+02 -.125E+02 0.348E+01 0.320E+02 0.111E+02 -.108E-03 0.107E-02 -.609E-03 0.164E+02 -.104E+03 0.159E+03 -.504E+02 0.956E+02 -.179E+03 0.341E+02 0.802E+01 0.193E+02 -.772E-03 -.417E-03 -.140E-03 -.164E+02 -.104E+03 -.159E+03 0.504E+02 0.956E+02 0.179E+03 -.341E+02 0.802E+01 -.193E+02 0.772E-03 -.417E-03 0.141E-03 -.164E+02 0.104E+03 -.159E+03 0.504E+02 -.956E+02 0.179E+03 -.341E+02 -.802E+01 -.193E+02 0.772E-03 0.417E-03 0.140E-03 0.164E+02 0.104E+03 0.159E+03 -.504E+02 -.956E+02 -.179E+03 0.341E+02 -.802E+01 0.193E+02 -.772E-03 0.417E-03 -.141E-03 0.229E+02 0.145E+03 0.293E+02 -.574E+02 -.138E+03 -.169E+02 0.345E+02 -.766E+01 -.124E+02 0.260E-02 0.170E-02 -.619E-02 -.229E+02 0.145E+03 -.293E+02 0.574E+02 -.138E+03 0.169E+02 -.345E+02 -.766E+01 0.124E+02 -.260E-02 0.170E-02 0.619E-02 -.229E+02 -.145E+03 -.293E+02 0.574E+02 0.138E+03 0.169E+02 -.345E+02 0.766E+01 0.124E+02 -.260E-02 -.170E-02 0.619E-02 0.229E+02 -.145E+03 0.293E+02 -.574E+02 0.138E+03 -.169E+02 0.345E+02 0.766E+01 -.124E+02 0.260E-02 -.170E-02 -.619E-02 -.186E+02 0.365E+02 -.287E+02 0.394E+02 -.143E+02 0.409E+02 -.208E+02 -.222E+02 -.122E+02 -.585E-03 -.163E-02 0.201E-02 0.186E+02 0.365E+02 0.287E+02 -.394E+02 -.143E+02 -.409E+02 0.208E+02 -.222E+02 0.122E+02 0.585E-03 -.163E-02 -.201E-02 0.186E+02 -.365E+02 0.287E+02 -.394E+02 0.143E+02 -.409E+02 0.208E+02 0.222E+02 0.122E+02 0.585E-03 0.163E-02 -.201E-02 -.186E+02 -.365E+02 -.287E+02 0.394E+02 0.143E+02 0.409E+02 -.208E+02 0.222E+02 -.122E+02 -.585E-03 0.163E-02 0.201E-02 0.298E+02 0.131E-04 -.528E+02 -.584E+02 0.666E-11 0.301E+02 0.286E+02 0.000E+00 0.227E+02 -.295E-03 0.158E-06 -.531E-03 -.298E+02 -.131E-04 0.528E+02 0.584E+02 -.662E-11 -.301E+02 -.286E+02 0.000E+00 -.227E+02 0.295E-03 -.158E-06 0.531E-03 -.697E+02 0.688E-05 -.405E+02 0.775E+02 0.331E-12 0.424E+02 -.781E+01 0.000E+00 -.187E+01 -.258E-03 -.309E-07 0.342E-03 0.697E+02 -.688E-05 0.405E+02 -.775E+02 -.294E-12 -.424E+02 0.781E+01 0.000E+00 0.187E+01 0.258E-03 0.309E-07 -.342E-03 0.372E+02 0.165E-05 -.877E+02 -.417E+02 0.611E-12 0.948E+02 0.450E+01 0.000E+00 -.716E+01 0.302E-03 -.251E-07 0.208E-03 -.372E+02 -.165E-05 0.877E+02 0.417E+02 -.579E-12 -.948E+02 -.450E+01 0.000E+00 0.716E+01 -.302E-03 0.251E-07 -.208E-03 -.547E+02 0.646E-05 -.382E+02 0.616E+02 0.107E-11 0.408E+02 -.695E+01 0.000E+00 -.249E+01 -.345E-03 0.261E-07 -.243E-03 0.547E+02 -.646E-05 0.382E+02 -.616E+02 -.107E-11 -.408E+02 0.695E+01 0.000E+00 0.249E+01 0.345E-03 -.261E-07 0.243E-03 0.456E+02 -.103E-06 -.926E+02 -.505E+02 0.222E-12 0.995E+02 0.492E+01 0.000E+00 -.685E+01 0.254E-03 0.213E-07 -.276E-03 -.456E+02 0.103E-06 0.926E+02 0.505E+02 -.131E-12 -.995E+02 -.492E+01 0.000E+00 0.685E+01 -.254E-03 -.213E-07 0.276E-03 -.361E+02 0.275E+02 -.486E+02 0.405E+02 -.295E+02 0.537E+02 -.438E+01 0.189E+01 -.513E+01 -.567E-04 -.103E-03 -.136E-03 0.361E+02 0.275E+02 0.486E+02 -.405E+02 -.295E+02 -.537E+02 0.438E+01 0.189E+01 0.513E+01 0.567E-04 -.103E-03 0.136E-03 0.361E+02 -.275E+02 0.486E+02 -.405E+02 0.295E+02 -.537E+02 0.438E+01 -.189E+01 0.513E+01 0.567E-04 0.103E-03 0.136E-03 -.361E+02 -.275E+02 -.486E+02 0.405E+02 0.295E+02 0.537E+02 -.438E+01 -.189E+01 -.513E+01 -.567E-04 0.103E-03 -.136E-03 0.424E+02 0.663E+02 0.175E+02 -.469E+02 -.724E+02 -.190E+02 0.448E+01 0.612E+01 0.158E+01 -.179E-03 -.272E-03 -.235E-03 -.424E+02 0.663E+02 -.175E+02 0.469E+02 -.724E+02 0.190E+02 -.448E+01 0.612E+01 -.158E+01 0.179E-03 -.272E-03 0.235E-03 -.424E+02 -.663E+02 -.175E+02 0.469E+02 0.724E+02 0.190E+02 -.448E+01 -.612E+01 -.158E+01 0.179E-03 0.272E-03 0.235E-03 0.424E+02 -.663E+02 0.175E+02 -.469E+02 0.724E+02 -.190E+02 0.448E+01 -.612E+01 0.158E+01 -.179E-03 0.272E-03 -.235E-03 -.628E+02 -.200E+02 0.451E+02 0.698E+02 0.199E+02 -.484E+02 -.701E+01 0.132E+00 0.334E+01 -.358E-03 0.404E-04 0.125E-03 0.628E+02 -.200E+02 -.451E+02 -.698E+02 0.199E+02 0.484E+02 0.701E+01 0.132E+00 -.334E+01 0.358E-03 0.404E-04 -.125E-03 0.628E+02 0.200E+02 -.451E+02 -.698E+02 -.199E+02 0.484E+02 0.701E+01 -.132E+00 -.334E+01 0.358E-03 -.404E-04 -.125E-03 -.628E+02 0.200E+02 0.451E+02 0.698E+02 -.199E+02 -.484E+02 -.701E+01 -.132E+00 0.334E+01 -.358E-03 -.404E-04 0.125E-03 -.165E+02 -.460E+02 -.232E+02 0.175E+02 0.496E+02 0.301E+02 -.976E+00 -.364E+01 -.690E+01 -.232E-03 -.610E-04 -.211E-04 0.165E+02 -.460E+02 0.232E+02 -.175E+02 0.496E+02 -.301E+02 0.976E+00 -.364E+01 0.690E+01 0.232E-03 -.610E-04 0.211E-04 0.165E+02 0.460E+02 0.232E+02 -.175E+02 -.496E+02 -.301E+02 0.976E+00 0.364E+01 0.690E+01 0.232E-03 0.610E-04 0.211E-04 -.165E+02 0.460E+02 -.232E+02 0.175E+02 -.496E+02 0.301E+02 -.976E+00 0.364E+01 -.690E+01 -.232E-03 0.610E-04 -.211E-04 -.343E+02 0.157E+02 0.594E+02 0.376E+02 -.132E+02 -.663E+02 -.323E+01 -.255E+01 0.698E+01 0.148E-03 -.130E-04 -.489E-03 0.343E+02 0.157E+02 -.594E+02 -.376E+02 -.132E+02 0.663E+02 0.323E+01 -.255E+01 -.698E+01 -.148E-03 -.131E-04 0.489E-03 0.343E+02 -.157E+02 -.594E+02 -.376E+02 0.132E+02 0.663E+02 0.323E+01 0.255E+01 -.698E+01 -.148E-03 0.130E-04 0.489E-03 -.343E+02 -.157E+02 0.594E+02 0.376E+02 0.132E+02 -.663E+02 -.323E+01 0.255E+01 0.698E+01 0.148E-03 0.131E-04 -.489E-03 -.448E+02 0.660E+02 -.145E+02 0.496E+02 -.718E+02 0.177E+02 -.479E+01 0.570E+01 -.325E+01 0.408E-03 -.817E-03 -.235E-03 0.448E+02 0.660E+02 0.145E+02 -.496E+02 -.718E+02 -.177E+02 0.479E+01 0.570E+01 0.325E+01 -.408E-03 -.817E-03 0.235E-03 0.448E+02 -.660E+02 0.145E+02 -.496E+02 0.718E+02 -.177E+02 0.479E+01 -.570E+01 0.325E+01 -.408E-03 0.817E-03 0.235E-03 -.448E+02 -.660E+02 -.145E+02 0.496E+02 0.718E+02 0.177E+02 -.479E+01 -.570E+01 -.325E+01 0.408E-03 0.817E-03 -.235E-03 -.101E+01 0.805E+02 -.529E+01 0.155E+01 -.882E+02 0.498E+01 -.565E+00 0.765E+01 0.305E+00 -.167E-03 -.226E-04 0.249E-03 0.101E+01 0.805E+02 0.529E+01 -.155E+01 -.882E+02 -.498E+01 0.565E+00 0.765E+01 -.305E+00 0.167E-03 -.226E-04 -.249E-03 0.101E+01 -.805E+02 0.529E+01 -.155E+01 0.882E+02 -.498E+01 0.565E+00 -.765E+01 -.305E+00 0.167E-03 0.226E-04 -.249E-03 -.101E+01 -.805E+02 -.529E+01 0.155E+01 0.882E+02 0.498E+01 -.565E+00 -.765E+01 0.305E+00 -.167E-03 0.226E-04 0.249E-03 0.431E+02 -.103E+02 0.221E+02 -.496E+02 0.120E+02 -.260E+02 0.647E+01 -.169E+01 0.397E+01 -.125E-03 -.155E-03 0.274E-03 -.431E+02 -.103E+02 -.221E+02 0.496E+02 0.120E+02 0.260E+02 -.647E+01 -.169E+01 -.397E+01 0.125E-03 -.155E-03 -.274E-03 -.431E+02 0.103E+02 -.221E+02 0.496E+02 -.120E+02 0.260E+02 -.647E+01 0.169E+01 -.397E+01 0.125E-03 0.155E-03 -.274E-03 0.431E+02 0.103E+02 0.221E+02 -.496E+02 -.120E+02 -.260E+02 0.647E+01 0.169E+01 0.397E+01 -.125E-03 0.155E-03 0.274E-03 -.589E+02 0.395E-05 0.178E+02 0.658E+02 0.421E-12 -.204E+02 -.691E+01 0.000E+00 0.264E+01 0.784E-04 0.294E-07 -.204E-03 0.589E+02 -.395E-05 -.178E+02 -.658E+02 -.419E-12 0.204E+02 0.691E+01 0.000E+00 -.264E+01 -.784E-04 -.294E-07 0.204E-03 0.123E+02 0.143E-05 -.803E+02 -.126E+02 0.741E-12 0.885E+02 0.331E+00 0.000E+00 -.812E+01 -.666E-04 0.573E-08 0.270E-04 -.123E+02 -.143E-05 0.803E+02 0.126E+02 -.725E-12 -.885E+02 -.331E+00 0.000E+00 0.812E+01 0.666E-04 -.573E-08 -.270E-04 ----------------------------------------------------------------------------------------------- -.230E-09 -.708E-10 0.203E-09 -.153E-12 -.342E-13 0.171E-12 -.272E-14 0.888E-14 -.355E-14 -.119E-10 -.243E-11 -.158E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35866 0.00000 3.87088 0.009712 -0.000000 -0.005691 5.49765 0.00000 5.51431 -0.009712 -0.000000 0.005691 2.98519 0.00000 8.96009 -0.006306 -0.000000 -0.013665 15.87112 0.00000 0.42511 0.006306 -0.000000 0.013665 22.83701 4.92930 7.87326 -0.002245 0.001948 -0.005120 15.72466 4.92930 1.43197 0.002245 0.001948 0.005120 5.87198 3.08492 1.47195 0.002245 -0.001948 0.005120 12.98433 3.08492 7.91325 -0.002245 -0.001948 -0.005120 9.42816 0.00000 4.69260 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50182 4.00711 4.71259 0.000000 -0.000000 -0.000000 14.35449 4.00711 4.67261 0.000000 -0.000000 -0.000000 19.51580 3.99459 2.21073 -0.017330 -0.003854 -0.004699 19.04586 3.99459 7.09450 0.017330 -0.003854 0.004699 9.19319 4.01963 7.13448 0.017330 0.003854 0.004699 9.66312 4.01963 2.25072 -0.017330 0.003854 -0.004699 21.15820 5.30301 4.82154 -0.021122 0.000510 -0.023333 17.40347 5.30301 4.48369 0.021122 0.000510 0.023333 7.55079 2.71122 4.52367 0.021122 -0.000510 0.023333 11.30552 2.71122 4.86152 -0.021122 -0.000510 -0.023333 16.91933 2.72923 9.24950 0.025536 -0.016248 -0.005585 21.64234 2.72923 0.05573 -0.025536 -0.016248 0.005585 11.78966 5.28500 0.09571 -0.025536 0.016248 0.005585 7.06665 5.28500 9.28948 0.025536 0.016248 -0.005585 3.76071 0.00000 2.72420 -0.000829 -0.000000 -0.002886 15.09560 0.00000 6.66100 0.000829 -0.000000 0.002886 2.18227 0.00000 5.96261 -0.018813 -0.000000 -0.005009 16.67404 0.00000 3.42258 0.018813 -0.000000 0.005009 23.19683 6.24310 1.14995 0.014423 0.000390 0.010074 15.36484 6.24310 8.15528 -0.014423 0.000390 -0.010074 5.51216 1.77112 8.19526 -0.014423 -0.000390 -0.010074 13.34415 1.77112 1.18994 0.014423 -0.000390 0.010074 20.31521 3.83890 8.65306 -0.016945 0.018389 -0.015168 18.24645 3.83890 0.65217 0.016945 0.018389 0.015168 8.39378 4.17533 0.69215 0.016945 -0.018389 0.015168 10.46254 4.17533 8.69304 -0.016945 -0.018389 -0.015168 20.72159 4.16802 3.96557 -0.007780 0.018782 -0.005599 17.84008 4.16802 5.33966 0.007780 0.018782 0.005599 7.98740 3.84620 5.37964 0.007780 -0.018782 0.005599 10.86891 3.84620 4.00555 -0.007780 -0.018782 -0.005599 20.58870 5.15974 6.17243 0.008844 0.019090 -0.000370 17.97297 5.15974 3.13280 -0.008844 0.019090 0.000370 8.12029 2.85448 3.17278 -0.008844 -0.019090 0.000370 10.73602 2.85448 6.21241 0.008844 -0.019090 -0.000370 20.72083 6.59806 4.19533 0.019324 -0.038585 0.008448 17.84083 6.59806 5.10989 -0.019324 -0.038585 -0.008448 7.98816 1.41616 5.14988 -0.019324 0.038585 -0.008448 10.86816 1.41616 4.23532 0.019324 0.038585 0.008448 20.28372 1.43088 8.98972 0.008505 -0.001867 -0.009403 18.27794 1.43088 0.31551 -0.008505 -0.001867 0.009403 8.42526 6.58334 0.35550 -0.008505 0.001867 0.009403 10.43105 6.58334 9.02970 0.008505 0.001867 -0.009403 21.12583 2.95909 1.44489 -0.015379 0.008863 0.028695 17.43583 2.95909 7.86034 0.015379 0.008863 -0.028695 7.58316 5.05514 7.90032 0.015379 -0.008863 -0.028695 11.27315 5.05514 1.48487 -0.015379 -0.008863 0.028695 22.64468 5.35952 4.90475 -0.002940 0.004827 -0.001236 15.91699 5.35952 4.40048 0.002940 0.004827 0.001236 6.06431 2.65471 4.44046 0.002940 -0.004827 0.001236 12.79200 2.65471 4.94474 -0.002940 -0.004827 -0.001236 3.40938 2.69914 0.14893 0.024395 0.002302 -0.000865 15.44693 2.69914 9.23626 -0.024395 0.002302 0.000865 25.29961 5.31509 9.19628 -0.024395 -0.002302 0.000865 13.26205 5.31509 0.10895 0.024395 -0.002302 -0.000865 0.61009 0.00000 2.00112 -0.007072 -0.000000 0.010644 18.24622 0.00000 7.38407 0.007072 -0.000000 -0.010644 9.97963 0.00000 6.65080 0.006487 -0.000000 0.002362 8.87668 0.00000 2.73440 -0.006487 -0.000000 -0.002362 3.64335 2.74398 6.11530 0.004023 -0.024027 0.011682 15.21296 2.74398 3.26989 -0.004023 -0.024027 -0.011682 25.06564 5.27025 3.22991 -0.004023 0.024027 -0.011682 13.49603 5.27025 6.07532 0.004023 0.024027 0.011682 20.22866 5.82651 1.57603 -0.017284 0.017799 -0.012923 18.33301 5.82651 7.72920 0.017284 0.017799 0.012923 8.48033 2.18771 7.76918 0.017284 -0.017799 0.012923 10.37598 2.18771 1.61601 -0.017284 -0.017799 -0.012923 19.81653 2.37605 6.04907 -0.000416 0.007338 -0.017160 18.74513 2.37605 3.25616 0.000416 0.007338 0.017160 8.89246 5.63817 3.29614 0.000416 -0.007338 0.017160 9.96386 5.63817 6.08905 -0.000416 -0.007338 -0.017160 3.58618 3.00937 3.19065 0.015695 -0.011429 0.025473 15.27013 3.00937 6.19454 -0.015695 -0.011429 -0.025473 25.12281 5.00486 6.15456 -0.015695 0.011429 -0.025473 13.43886 5.00486 3.15067 0.015695 0.011429 0.025473 12.32961 0.00000 7.80449 -0.000764 -0.000000 0.007961 6.52670 0.00000 1.58070 0.000764 -0.000000 -0.007961 1.56141 0.00000 2.24871 -0.032305 -0.000000 0.004991 17.29490 0.00000 7.13649 0.032305 -0.000000 -0.004991 0.10567 0.00000 2.83091 -0.013757 -0.000000 -0.022282 18.75064 0.00000 6.55428 0.013757 -0.000000 0.022282 10.91423 0.00000 7.00319 -0.001997 -0.000000 0.003413 7.94208 0.00000 2.38201 0.001997 -0.000000 -0.003413 9.41737 0.00000 7.44376 0.001916 -0.000000 -0.004199 9.43894 0.00000 1.94144 -0.001916 -0.000000 0.004199 4.26807 2.44908 6.84885 -0.013177 -0.002268 -0.007839 14.58824 2.44908 2.53635 0.013177 -0.002268 0.007839 24.44092 5.56515 2.49637 0.013177 0.002268 0.007839 14.12074 5.56515 6.80886 -0.013177 0.002268 -0.007839 3.08381 1.95110 5.92270 -0.000704 0.013793 0.002204 15.77250 1.95110 3.46249 0.000704 0.013793 -0.002204 25.62517 6.06312 3.42251 0.000704 -0.013793 -0.002204 12.93649 6.06312 5.88272 -0.000704 -0.013793 0.002204 21.13287 5.81357 1.17247 -0.000518 -0.027687 -0.015041 17.42880 5.81357 8.13276 0.000518 -0.027687 0.015041 7.57612 2.20066 8.17274 0.000518 0.027687 0.015041 11.28019 2.20066 1.21245 -0.000518 0.027687 -0.015041 20.37369 6.28145 2.44103 0.007828 -0.020340 -0.007298 18.18798 6.28145 6.86420 -0.007828 -0.020340 0.007298 8.33530 1.73278 6.90418 -0.007828 0.020340 0.007298 10.52101 1.73278 2.48101 0.007828 0.020340 -0.007298 20.22926 2.67574 5.20804 0.024119 -0.018365 0.023975 18.33240 2.67574 4.09719 -0.024119 -0.018365 -0.023975 8.47972 5.33848 4.13717 -0.024119 0.018365 -0.023975 10.37659 5.33848 5.24802 0.024119 0.018365 0.023975 20.41170 1.69317 6.42629 0.003639 -0.013703 -0.013937 18.14996 1.69317 2.87894 -0.003639 -0.013703 0.013937 8.29728 6.32106 2.91892 -0.003639 0.013703 0.013937 10.55903 6.32106 6.46627 0.003639 0.013703 -0.013937 3.65134 2.02238 3.14554 -0.000406 0.000138 0.001137 15.20497 2.02238 6.23965 0.000406 0.000138 -0.001137 25.05765 5.99184 6.19967 0.000406 -0.000138 -0.001137 13.50401 5.99184 3.10556 -0.000406 -0.000138 0.001137 22.46451 3.21231 2.60279 -0.007513 0.001372 0.005062 16.09716 3.21231 6.70244 0.007513 0.001372 -0.005062 6.24448 4.80191 6.74242 0.007513 -0.001372 -0.005062 12.61183 4.80191 2.64277 -0.007513 -0.001372 0.005062 13.27044 0.00000 7.48026 -0.014940 -0.000000 0.023101 5.58587 0.00000 1.90494 0.014940 -0.000000 -0.023101 12.32089 0.00000 8.78546 -0.022886 -0.000000 0.026769 6.53542 0.00000 0.59973 0.022886 -0.000000 -0.026769 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2972798416 eV energy without entropy= -689.2972798416 energy(sigma->0) = -689.29727984 d Force = 0.1541054E-02[ 0.132E-02, 0.176E-02] d Energy = 0.1592824E-02-0.518E-04 d Force =-0.8985915E+00[-0.899E+00,-0.898E+00] d Ewald =-0.8047199E+00-0.939E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001593 1 .order -0.001606 -0.001832 -0.001381 (g-gl).g = 0.585E-02 g.g = 0.593E-02 gl.gl = 0.614E-02 g(Force) = 0.525E-02 g(Stress)= 0.679E-03 ortho = 0.107E-03 gamma = 0.95407 trial = 0.30368 opt step = 1.21474 (harmonic = 1.23371) maximal distance =0.01826640 next E = -689.299408 (d E = -0.00372) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7699691E-02 (-0.4826824E+00) number of electron 560.0000035 magnetization augmentation part 35.1228058 magnetization free energy = -0.676711091025E+03 energy without entropy= -0.676711091025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.9415569E-02 (-0.1110187E-01) number of electron 560.0000035 magnetization augmentation part 35.1263180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8939 0.8939 free energy = -0.676720506595E+03 energy without entropy= -0.676720506595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.4471976E-03 (-0.2377307E-03) number of electron 560.0000035 magnetization augmentation part 35.1267883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3033 1.0524 1.5541 free energy = -0.676720059397E+03 energy without entropy= -0.676720059397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.9571273E-04 (-0.1568647E-03) number of electron 560.0000035 magnetization augmentation part 35.1270659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 2.1048 0.9433 0.9433 free energy = -0.676719963684E+03 energy without entropy= -0.676719963684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.7450442E-05 (-0.2285810E-04) number of electron 560.0000035 magnetization augmentation part 35.1266325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3398 2.4253 1.0564 1.0564 0.8210 free energy = -0.676719971135E+03 energy without entropy= -0.676719971135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.5998241E-05 (-0.8463370E-05) number of electron 560.0000035 magnetization augmentation part 35.1266325 magnetization free energy = -0.676719977133E+03 energy without entropy= -0.676719977133E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3794 2 -35.3794 3 -34.8672 4 -34.8672 5 -34.8172 6 -34.8172 7 -34.8172 8 -34.8172 9 -39.0047 10 -38.7867 11 -38.9071 12 -38.9071 13 -38.8654 14 -38.8654 15 -38.8654 16 -38.8654 17 -95.1179 18 -95.1179 19 -95.1179 20 -95.1179 21 -94.6167 22 -94.6167 23 -94.6167 24 -94.6167 25 -93.8093 26 -93.8093 27 -93.4726 28 -93.4726 29 -93.1339 30 -93.1339 31 -93.1339 32 -93.1339 33 -74.2163 34 -74.2163 35 -74.2163 36 -74.2163 37 -74.6774 38 -74.6774 39 -74.6774 40 -74.6774 41 -74.5696 42 -74.5695 43 -74.5696 44 -74.5695 45 -74.8047 46 -74.8047 47 -74.8047 48 -74.8047 49 -74.2497 50 -74.2497 51 -74.2497 52 -74.2497 53 -74.3252 54 -74.3252 55 -74.3252 56 -74.3252 57 -74.6862 58 -74.6862 59 -74.6862 60 -74.6862 61 -73.9625 62 -73.9625 63 -73.9625 64 -73.9625 65 -74.9810 66 -74.9810 67 -74.8133 68 -74.8133 69 -75.0661 70 -75.0661 71 -75.0661 72 -75.0661 73 -74.6661 74 -74.6661 75 -74.6661 76 -74.6661 77 -75.1477 78 -75.1476 79 -75.1477 80 -75.1476 81 -74.9422 82 -74.9422 83 -74.9422 84 -74.9422 85 -75.0463 86 -75.0463 87 -38.5160 88 -38.5160 89 -38.9496 90 -38.9496 91 -37.9729 92 -37.9729 93 -38.8654 94 -38.8654 95 -38.1483 96 -38.1482 97 -38.1483 98 -38.1482 99 -38.6168 100 -38.6168 101 -38.6168 102 -38.6168 103 -38.0331 104 -38.0331 105 -38.0331 106 -38.0331 107 -38.3156 108 -38.3156 109 -38.3156 110 -38.3156 111 -38.7091 112 -38.7090 113 -38.7091 114 -38.7090 115 -38.7040 116 -38.7040 117 -38.7040 118 -38.7040 119 -38.4427 120 -38.4427 121 -38.4427 122 -38.4427 123 -38.1903 124 -38.1903 125 -38.1903 126 -38.1903 127 -38.4978 128 -38.4978 129 -38.7316 130 -38.7316 E-fermi : -0.0530 XC(G=0): -8.6396 alpha+bet : -7.8857 Fermi energy: -0.0529551239 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1011 2.00000 2 -28.1011 2.00000 3 -27.6133 2.00000 4 -27.6132 2.00000 5 -27.5566 2.00000 6 -27.5565 2.00000 7 -27.5499 2.00000 8 -27.5499 2.00000 9 -23.5617 2.00000 10 -23.5518 2.00000 11 -23.4874 2.00000 12 -23.4839 2.00000 13 -23.0635 2.00000 14 -23.0583 2.00000 15 -23.0070 2.00000 16 -23.0025 2.00000 17 -19.9523 2.00000 18 -19.9334 2.00000 19 -19.8646 2.00000 20 -19.8522 2.00000 21 -19.7995 2.00000 22 -19.7966 2.00000 23 -19.7908 2.00000 24 -19.7582 2.00000 25 -19.6772 2.00000 26 -19.6737 2.00000 27 -19.6644 2.00000 28 -19.6436 2.00000 29 -19.6347 2.00000 30 -19.6262 2.00000 31 -19.5825 2.00000 32 -19.5815 2.00000 33 -19.5651 2.00000 34 -19.5610 2.00000 35 -19.5396 2.00000 36 -19.4974 2.00000 37 -19.3699 2.00000 38 -19.3513 2.00000 39 -19.3336 2.00000 40 -19.3147 2.00000 41 -19.3124 2.00000 42 -19.3038 2.00000 43 -19.2524 2.00000 44 -19.2497 2.00000 45 -19.2380 2.00000 46 -19.2243 2.00000 47 -19.1973 2.00000 48 -19.1863 2.00000 49 -19.1444 2.00000 50 -19.1256 2.00000 51 -18.9195 2.00000 52 -18.8741 2.00000 53 -18.8638 2.00000 54 -18.8457 2.00000 55 -18.8239 2.00000 56 -18.8075 2.00000 57 -18.7933 2.00000 58 -18.7913 2.00000 59 -18.7479 2.00000 60 -18.7368 2.00000 61 -18.6952 2.00000 62 -18.6822 2.00000 63 -13.4857 2.00000 64 -13.4845 2.00000 65 -13.0782 2.00000 66 -13.0764 2.00000 67 -12.9074 2.00000 68 -12.9044 2.00000 69 -12.7670 2.00000 70 -12.7644 2.00000 71 -11.6199 2.00000 72 -11.6195 2.00000 73 -11.6021 2.00000 74 -11.5998 2.00000 75 -11.5667 2.00000 76 -11.5665 2.00000 77 -11.1717 2.00000 78 -11.1635 2.00000 79 -11.1511 2.00000 80 -11.1428 2.00000 81 -11.1303 2.00000 82 -11.1287 2.00000 83 -11.1221 2.00000 84 -11.1111 2.00000 85 -11.1005 2.00000 86 -11.0956 2.00000 87 -11.0777 2.00000 88 -11.0742 2.00000 89 -11.0513 2.00000 90 -11.0485 2.00000 91 -11.0484 2.00000 92 -11.0465 2.00000 93 -11.0366 2.00000 94 -11.0355 2.00000 95 -9.5954 2.00000 96 -9.4098 2.00000 97 -9.3593 2.00000 98 -9.1848 2.00000 99 -8.9848 2.00000 100 -8.7494 2.00000 101 -8.7446 2.00000 102 -8.6217 2.00000 103 -8.0950 2.00000 104 -8.0136 2.00000 105 -7.7864 2.00000 106 -7.7771 2.00000 107 -7.7569 2.00000 108 -7.7523 2.00000 109 -7.6811 2.00000 110 -7.6618 2.00000 111 -7.5566 2.00000 112 -7.5519 2.00000 113 -7.5248 2.00000 114 -7.4979 2.00000 115 -7.4858 2.00000 116 -7.4525 2.00000 117 -7.4339 2.00000 118 -7.4176 2.00000 119 -7.4006 2.00000 120 -7.2867 2.00000 121 -7.2866 2.00000 122 -7.2431 2.00000 123 -7.1621 2.00000 124 -7.1289 2.00000 125 -7.0674 2.00000 126 -7.0197 2.00000 127 -6.9925 2.00000 128 -6.8384 2.00000 129 -6.8380 2.00000 130 -6.7362 2.00000 131 -6.6920 2.00000 132 -6.6813 2.00000 133 -6.6700 2.00000 134 -6.6156 2.00000 135 -6.5732 2.00000 136 -6.5601 2.00000 137 -6.4178 2.00000 138 -6.3582 2.00000 139 -6.2774 2.00000 140 -6.2632 2.00000 141 -6.2394 2.00000 142 -6.1232 2.00000 143 -6.1172 2.00000 144 -6.1100 2.00000 145 -5.9078 2.00000 146 -5.8979 2.00000 147 -5.7239 2.00000 148 -5.6852 2.00000 149 -5.4418 2.00000 150 -5.3954 2.00000 151 -5.2461 2.00000 152 -5.2178 2.00000 153 -5.0283 2.00000 154 -4.9483 2.00000 155 -4.9406 2.00000 156 -4.8031 2.00000 157 -4.7882 2.00000 158 -4.7532 2.00000 159 -4.6577 2.00000 160 -4.6389 2.00000 161 -4.6089 2.00000 162 -4.5532 2.00000 163 -4.5186 2.00000 164 -4.4891 2.00000 165 -4.3625 2.00000 166 -4.3518 2.00000 167 -4.1678 2.00000 168 -4.1475 2.00000 169 -3.9121 2.00000 170 -3.8065 2.00000 171 -3.8007 2.00000 172 -3.7848 2.00000 173 -3.7051 2.00000 174 -3.6760 2.00000 175 -3.6141 2.00000 176 -3.5738 2.00000 177 -3.4987 2.00000 178 -3.4644 2.00000 179 -3.4595 2.00000 180 -3.3953 2.00000 181 -3.3333 2.00000 182 -3.2856 2.00000 183 -3.2688 2.00000 184 -3.2498 2.00000 185 -3.2329 2.00000 186 -3.2292 2.00000 187 -3.1857 2.00000 188 -3.1751 2.00000 189 -3.1083 2.00000 190 -3.1015 2.00000 191 -3.1014 2.00000 192 -3.0223 2.00000 193 -2.9593 2.00000 194 -2.9586 2.00000 195 -2.8920 2.00000 196 -2.8611 2.00000 197 -2.8419 2.00000 198 -2.8241 2.00000 199 -2.7852 2.00000 200 -2.7438 2.00000 201 -2.7412 2.00000 202 -2.7189 2.00000 203 -2.5618 2.00000 204 -2.5226 2.00000 205 -2.5218 2.00000 206 -2.4859 2.00000 207 -2.4859 2.00000 208 -2.4746 2.00000 209 -2.3827 2.00000 210 -2.3513 2.00000 211 -2.3342 2.00000 212 -2.3226 2.00000 213 -2.2863 2.00000 214 -2.2681 2.00000 215 -2.2486 2.00000 216 -2.2171 2.00000 217 -2.1614 2.00000 218 -2.1284 2.00000 219 -2.0135 2.00000 220 -1.9713 2.00000 221 -1.9376 2.00000 222 -1.9250 2.00000 223 -1.8423 2.00000 224 -1.8268 2.00000 225 -1.8017 2.00000 226 -1.7990 2.00000 227 -1.7655 2.00000 228 -1.6764 2.00000 229 -1.6469 2.00000 230 -1.6462 2.00000 231 -1.6011 2.00000 232 -1.5809 2.00000 233 -1.5583 2.00000 234 -1.5529 2.00000 235 -1.4327 2.00000 236 -1.4197 2.00000 237 -1.3931 2.00000 238 -1.3604 2.00000 239 -1.3463 2.00000 240 -1.3434 2.00000 241 -1.3090 2.00000 242 -1.3040 2.00000 243 -1.2958 2.00000 244 -1.2805 2.00000 245 -1.2490 2.00000 246 -1.2237 2.00000 247 -1.2030 2.00000 248 -1.1977 2.00000 249 -1.1566 2.00000 250 -1.1490 2.00000 251 -1.1155 2.00000 252 -1.0782 2.00000 253 -1.0687 2.00000 254 -1.0581 2.00000 255 -1.0379 2.00000 256 -0.9926 2.00000 257 -0.9835 2.00000 258 -0.9445 2.00000 259 -0.9189 2.00000 260 -0.9104 2.00000 261 -0.9014 2.00000 262 -0.8941 2.00000 263 -0.8817 2.00000 264 -0.8700 2.00000 265 -0.8544 2.00000 266 -0.8367 2.00000 267 -0.7846 2.00000 268 -0.7417 2.00000 269 -0.7086 2.00000 270 -0.6704 2.00000 271 -0.6562 2.00000 272 -0.6412 2.00000 273 -0.6257 2.00000 274 -0.6146 2.00000 275 -0.5776 2.00000 276 -0.5574 2.00000 277 -0.4777 2.00000 278 -0.4745 2.00000 279 -0.3757 2.00000 280 -0.3380 2.00000 281 4.6455 0.00000 282 5.7713 0.00000 283 5.9292 0.00000 284 6.3696 0.00000 285 6.3770 0.00000 286 6.5407 0.00000 287 6.5433 0.00000 288 6.6669 0.00000 289 6.8327 0.00000 290 6.8810 0.00000 291 7.1047 0.00000 292 7.1294 0.00000 293 7.1737 0.00000 294 7.2355 0.00000 295 7.2746 0.00000 296 7.3306 0.00000 297 7.3440 0.00000 298 7.3787 0.00000 299 7.6526 0.00000 300 7.6890 0.00000 301 7.7175 0.00000 302 7.7252 0.00000 303 7.7314 0.00000 304 7.7757 0.00000 305 7.7794 0.00000 306 7.8419 0.00000 307 7.8678 0.00000 308 7.8903 0.00000 309 7.8980 0.00000 310 7.9355 0.00000 311 7.9572 0.00000 312 7.9679 0.00000 313 7.9917 0.00000 314 8.0281 0.00000 315 8.0872 0.00000 316 8.1018 0.00000 317 8.1160 0.00000 318 8.1690 0.00000 319 8.1724 0.00000 320 8.1884 0.00000 321 8.2402 0.00000 322 8.2717 0.00000 323 8.3073 0.00000 324 8.4045 0.00000 325 8.4177 0.00000 326 8.4303 0.00000 327 8.4378 0.00000 328 8.4398 0.00000 329 8.5321 0.00000 330 8.5349 0.00000 331 8.6200 0.00000 332 8.6290 0.00000 333 8.6557 0.00000 334 8.6906 0.00000 335 8.7037 0.00000 336 8.7672 0.00000 337 8.8163 0.00000 338 8.8311 0.00000 339 8.9077 0.00000 340 8.9192 0.00000 341 8.9250 0.00000 342 8.9439 0.00000 343 8.9894 0.00000 344 9.0208 0.00000 345 9.0384 0.00000 346 9.1040 0.00000 347 9.1182 0.00000 348 9.1265 0.00000 349 9.1613 0.00000 350 9.1882 0.00000 351 9.2121 0.00000 352 9.2447 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1011 2.00000 2 -28.1011 2.00000 3 -27.6133 2.00000 4 -27.6132 2.00000 5 -27.5566 2.00000 6 -27.5566 2.00000 7 -27.5499 2.00000 8 -27.5499 2.00000 9 -23.5609 2.00000 10 -23.5526 2.00000 11 -23.4882 2.00000 12 -23.4830 2.00000 13 -23.0640 2.00000 14 -23.0578 2.00000 15 -23.0064 2.00000 16 -23.0031 2.00000 17 -19.9485 2.00000 18 -19.9379 2.00000 19 -19.8628 2.00000 20 -19.8511 2.00000 21 -19.7992 2.00000 22 -19.7989 2.00000 23 -19.7902 2.00000 24 -19.7607 2.00000 25 -19.6751 2.00000 26 -19.6742 2.00000 27 -19.6622 2.00000 28 -19.6407 2.00000 29 -19.6392 2.00000 30 -19.6251 2.00000 31 -19.5897 2.00000 32 -19.5805 2.00000 33 -19.5625 2.00000 34 -19.5597 2.00000 35 -19.5397 2.00000 36 -19.4969 2.00000 37 -19.3689 2.00000 38 -19.3523 2.00000 39 -19.3335 2.00000 40 -19.3152 2.00000 41 -19.3103 2.00000 42 -19.3054 2.00000 43 -19.2519 2.00000 44 -19.2446 2.00000 45 -19.2437 2.00000 46 -19.2235 2.00000 47 -19.2034 2.00000 48 -19.1803 2.00000 49 -19.1405 2.00000 50 -19.1298 2.00000 51 -18.9194 2.00000 52 -18.8746 2.00000 53 -18.8637 2.00000 54 -18.8462 2.00000 55 -18.8240 2.00000 56 -18.8068 2.00000 57 -18.7925 2.00000 58 -18.7917 2.00000 59 -18.7477 2.00000 60 -18.7370 2.00000 61 -18.6956 2.00000 62 -18.6820 2.00000 63 -13.4853 2.00000 64 -13.4849 2.00000 65 -13.0784 2.00000 66 -13.0760 2.00000 67 -12.9062 2.00000 68 -12.9057 2.00000 69 -12.7658 2.00000 70 -12.7653 2.00000 71 -11.6201 2.00000 72 -11.6196 2.00000 73 -11.6014 2.00000 74 -11.6005 2.00000 75 -11.5666 2.00000 76 -11.5665 2.00000 77 -11.1685 2.00000 78 -11.1683 2.00000 79 -11.1479 2.00000 80 -11.1475 2.00000 81 -11.1260 2.00000 82 -11.1252 2.00000 83 -11.1210 2.00000 84 -11.1198 2.00000 85 -11.0967 2.00000 86 -11.0964 2.00000 87 -11.0761 2.00000 88 -11.0761 2.00000 89 -11.0507 2.00000 90 -11.0504 2.00000 91 -11.0473 2.00000 92 -11.0473 2.00000 93 -11.0360 2.00000 94 -11.0359 2.00000 95 -9.5893 2.00000 96 -9.4195 2.00000 97 -9.3544 2.00000 98 -9.1978 2.00000 99 -8.9473 2.00000 100 -8.7935 2.00000 101 -8.7351 2.00000 102 -8.6149 2.00000 103 -8.0685 2.00000 104 -8.0426 2.00000 105 -7.7974 2.00000 106 -7.7808 2.00000 107 -7.7459 2.00000 108 -7.7258 2.00000 109 -7.6936 2.00000 110 -7.6267 2.00000 111 -7.6086 2.00000 112 -7.5490 2.00000 113 -7.5302 2.00000 114 -7.5203 2.00000 115 -7.4778 2.00000 116 -7.4264 2.00000 117 -7.4126 2.00000 118 -7.4114 2.00000 119 -7.3854 2.00000 120 -7.3352 2.00000 121 -7.2719 2.00000 122 -7.2143 2.00000 123 -7.1769 2.00000 124 -7.1461 2.00000 125 -7.0517 2.00000 126 -7.0212 2.00000 127 -6.9705 2.00000 128 -6.9681 2.00000 129 -6.7868 2.00000 130 -6.7298 2.00000 131 -6.6779 2.00000 132 -6.6717 2.00000 133 -6.6519 2.00000 134 -6.6083 2.00000 135 -6.5706 2.00000 136 -6.5573 2.00000 137 -6.4405 2.00000 138 -6.3525 2.00000 139 -6.2842 2.00000 140 -6.2537 2.00000 141 -6.2505 2.00000 142 -6.1272 2.00000 143 -6.1131 2.00000 144 -6.1101 2.00000 145 -5.9161 2.00000 146 -5.8903 2.00000 147 -5.7158 2.00000 148 -5.6919 2.00000 149 -5.4256 2.00000 150 -5.4053 2.00000 151 -5.2711 2.00000 152 -5.2159 2.00000 153 -5.0057 2.00000 154 -4.9856 2.00000 155 -4.8629 2.00000 156 -4.8220 2.00000 157 -4.7512 2.00000 158 -4.7266 2.00000 159 -4.7098 2.00000 160 -4.6563 2.00000 161 -4.6311 2.00000 162 -4.5507 2.00000 163 -4.4971 2.00000 164 -4.4940 2.00000 165 -4.3737 2.00000 166 -4.3602 2.00000 167 -4.1755 2.00000 168 -4.1428 2.00000 169 -3.9254 2.00000 170 -3.8162 2.00000 171 -3.7918 2.00000 172 -3.7700 2.00000 173 -3.6987 2.00000 174 -3.6831 2.00000 175 -3.6184 2.00000 176 -3.5954 2.00000 177 -3.4814 2.00000 178 -3.4780 2.00000 179 -3.4582 2.00000 180 -3.4120 2.00000 181 -3.3296 2.00000 182 -3.2881 2.00000 183 -3.2605 2.00000 184 -3.2497 2.00000 185 -3.2041 2.00000 186 -3.2021 2.00000 187 -3.1770 2.00000 188 -3.1522 2.00000 189 -3.1521 2.00000 190 -3.1097 2.00000 191 -3.0824 2.00000 192 -3.0191 2.00000 193 -2.9722 2.00000 194 -2.9509 2.00000 195 -2.9365 2.00000 196 -2.8650 2.00000 197 -2.8470 2.00000 198 -2.7947 2.00000 199 -2.7572 2.00000 200 -2.7558 2.00000 201 -2.7525 2.00000 202 -2.7020 2.00000 203 -2.5331 2.00000 204 -2.5247 2.00000 205 -2.5164 2.00000 206 -2.5066 2.00000 207 -2.4850 2.00000 208 -2.4814 2.00000 209 -2.3944 2.00000 210 -2.3516 2.00000 211 -2.3269 2.00000 212 -2.3220 2.00000 213 -2.2797 2.00000 214 -2.2620 2.00000 215 -2.2524 2.00000 216 -2.2241 2.00000 217 -2.1531 2.00000 218 -2.1365 2.00000 219 -2.0010 2.00000 220 -1.9786 2.00000 221 -1.9712 2.00000 222 -1.9405 2.00000 223 -1.8422 2.00000 224 -1.8247 2.00000 225 -1.7997 2.00000 226 -1.7766 2.00000 227 -1.7484 2.00000 228 -1.6899 2.00000 229 -1.6537 2.00000 230 -1.6513 2.00000 231 -1.5875 2.00000 232 -1.5803 2.00000 233 -1.5693 2.00000 234 -1.5189 2.00000 235 -1.4663 2.00000 236 -1.4008 2.00000 237 -1.3893 2.00000 238 -1.3792 2.00000 239 -1.3448 2.00000 240 -1.3317 2.00000 241 -1.3236 2.00000 242 -1.3067 2.00000 243 -1.2869 2.00000 244 -1.2621 2.00000 245 -1.2510 2.00000 246 -1.2505 2.00000 247 -1.1874 2.00000 248 -1.1807 2.00000 249 -1.1771 2.00000 250 -1.1293 2.00000 251 -1.1024 2.00000 252 -1.1012 2.00000 253 -1.0854 2.00000 254 -1.0606 2.00000 255 -1.0454 2.00000 256 -0.9875 2.00000 257 -0.9741 2.00000 258 -0.9420 2.00000 259 -0.9408 2.00000 260 -0.9154 2.00000 261 -0.9147 2.00000 262 -0.8920 2.00000 263 -0.8789 2.00000 264 -0.8777 2.00000 265 -0.8168 2.00000 266 -0.8132 2.00000 267 -0.7913 2.00000 268 -0.7336 2.00000 269 -0.6998 2.00000 270 -0.6705 2.00000 271 -0.6628 2.00000 272 -0.6445 2.00000 273 -0.6347 2.00000 274 -0.6248 2.00000 275 -0.5743 2.00000 276 -0.5676 2.00000 277 -0.5230 2.00000 278 -0.4007 2.00000 279 -0.3866 2.00000 280 -0.3627 2.00000 281 5.0243 0.00000 282 5.1293 0.00000 283 6.0936 0.00000 284 6.1328 0.00000 285 6.4846 0.00000 286 6.5382 0.00000 287 6.5474 0.00000 288 6.7473 0.00000 289 6.9362 0.00000 290 7.0764 0.00000 291 7.0846 0.00000 292 7.1178 0.00000 293 7.2327 0.00000 294 7.2519 0.00000 295 7.3044 0.00000 296 7.3748 0.00000 297 7.3957 0.00000 298 7.5288 0.00000 299 7.5367 0.00000 300 7.5679 0.00000 301 7.6261 0.00000 302 7.6743 0.00000 303 7.7334 0.00000 304 7.7434 0.00000 305 7.7914 0.00000 306 7.7970 0.00000 307 7.8385 0.00000 308 7.8777 0.00000 309 7.8947 0.00000 310 7.9078 0.00000 311 7.9483 0.00000 312 7.9519 0.00000 313 8.0230 0.00000 314 8.0272 0.00000 315 8.0591 0.00000 316 8.0781 0.00000 317 8.1521 0.00000 318 8.1817 0.00000 319 8.2069 0.00000 320 8.2456 0.00000 321 8.2656 0.00000 322 8.2752 0.00000 323 8.3311 0.00000 324 8.3426 0.00000 325 8.3708 0.00000 326 8.3893 0.00000 327 8.4136 0.00000 328 8.4330 0.00000 329 8.5046 0.00000 330 8.5327 0.00000 331 8.5764 0.00000 332 8.5775 0.00000 333 8.6420 0.00000 334 8.7303 0.00000 335 8.7432 0.00000 336 8.8246 0.00000 337 8.8293 0.00000 338 8.8376 0.00000 339 8.8616 0.00000 340 8.9297 0.00000 341 8.9469 0.00000 342 8.9531 0.00000 343 8.9723 0.00000 344 8.9884 0.00000 345 9.0335 0.00000 346 9.0654 0.00000 347 9.1358 0.00000 348 9.1566 0.00000 349 9.1968 0.00000 350 9.2171 0.00000 351 9.2289 0.00000 352 9.2513 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1011 2.00000 2 -28.1011 2.00000 3 -27.6133 2.00000 4 -27.6132 2.00000 5 -27.5567 2.00000 6 -27.5565 2.00000 7 -27.5499 2.00000 8 -27.5499 2.00000 9 -23.5602 2.00000 10 -23.5534 2.00000 11 -23.4891 2.00000 12 -23.4822 2.00000 13 -23.0646 2.00000 14 -23.0572 2.00000 15 -23.0058 2.00000 16 -23.0037 2.00000 17 -19.9539 2.00000 18 -19.9314 2.00000 19 -19.8627 2.00000 20 -19.8511 2.00000 21 -19.8015 2.00000 22 -19.7980 2.00000 23 -19.7867 2.00000 24 -19.7645 2.00000 25 -19.6790 2.00000 26 -19.6684 2.00000 27 -19.6624 2.00000 28 -19.6404 2.00000 29 -19.6396 2.00000 30 -19.6293 2.00000 31 -19.5900 2.00000 32 -19.5804 2.00000 33 -19.5608 2.00000 34 -19.5586 2.00000 35 -19.5412 2.00000 36 -19.4961 2.00000 37 -19.3658 2.00000 38 -19.3538 2.00000 39 -19.3337 2.00000 40 -19.3170 2.00000 41 -19.3139 2.00000 42 -19.3009 2.00000 43 -19.2501 2.00000 44 -19.2485 2.00000 45 -19.2385 2.00000 46 -19.2265 2.00000 47 -19.2089 2.00000 48 -19.1738 2.00000 49 -19.1376 2.00000 50 -19.1345 2.00000 51 -18.9192 2.00000 52 -18.8751 2.00000 53 -18.8633 2.00000 54 -18.8472 2.00000 55 -18.8239 2.00000 56 -18.8062 2.00000 57 -18.7924 2.00000 58 -18.7918 2.00000 59 -18.7476 2.00000 60 -18.7372 2.00000 61 -18.6961 2.00000 62 -18.6818 2.00000 63 -13.4861 2.00000 64 -13.4842 2.00000 65 -13.0787 2.00000 66 -13.0757 2.00000 67 -12.9069 2.00000 68 -12.9049 2.00000 69 -12.7673 2.00000 70 -12.7638 2.00000 71 -11.6208 2.00000 72 -11.6194 2.00000 73 -11.6012 2.00000 74 -11.6006 2.00000 75 -11.5667 2.00000 76 -11.5664 2.00000 77 -11.1713 2.00000 78 -11.1638 2.00000 79 -11.1514 2.00000 80 -11.1422 2.00000 81 -11.1297 2.00000 82 -11.1296 2.00000 83 -11.1216 2.00000 84 -11.1124 2.00000 85 -11.1014 2.00000 86 -11.0952 2.00000 87 -11.0778 2.00000 88 -11.0739 2.00000 89 -11.0520 2.00000 90 -11.0494 2.00000 91 -11.0478 2.00000 92 -11.0459 2.00000 93 -11.0365 2.00000 94 -11.0356 2.00000 95 -9.5900 2.00000 96 -9.4114 2.00000 97 -9.3567 2.00000 98 -9.1931 2.00000 99 -8.9542 2.00000 100 -8.7873 2.00000 101 -8.7862 2.00000 102 -8.5672 2.00000 103 -8.0845 2.00000 104 -8.0092 2.00000 105 -7.8090 2.00000 106 -7.8089 2.00000 107 -7.7322 2.00000 108 -7.7162 2.00000 109 -7.7021 2.00000 110 -7.6631 2.00000 111 -7.5990 2.00000 112 -7.5301 2.00000 113 -7.5043 2.00000 114 -7.4971 2.00000 115 -7.4640 2.00000 116 -7.4603 2.00000 117 -7.4360 2.00000 118 -7.3930 2.00000 119 -7.3669 2.00000 120 -7.3501 2.00000 121 -7.2724 2.00000 122 -7.2353 2.00000 123 -7.1992 2.00000 124 -7.1393 2.00000 125 -7.0670 2.00000 126 -7.0133 2.00000 127 -6.9478 2.00000 128 -6.9135 2.00000 129 -6.8666 2.00000 130 -6.7393 2.00000 131 -6.6673 2.00000 132 -6.6640 2.00000 133 -6.6497 2.00000 134 -6.5866 2.00000 135 -6.5785 2.00000 136 -6.5494 2.00000 137 -6.4207 2.00000 138 -6.3818 2.00000 139 -6.2809 2.00000 140 -6.2541 2.00000 141 -6.2462 2.00000 142 -6.1247 2.00000 143 -6.1226 2.00000 144 -6.1039 2.00000 145 -5.9264 2.00000 146 -5.8819 2.00000 147 -5.7070 2.00000 148 -5.6957 2.00000 149 -5.4578 2.00000 150 -5.3615 2.00000 151 -5.2933 2.00000 152 -5.2145 2.00000 153 -5.0346 2.00000 154 -4.9565 2.00000 155 -4.8725 2.00000 156 -4.7884 2.00000 157 -4.7210 2.00000 158 -4.7122 2.00000 159 -4.6965 2.00000 160 -4.6925 2.00000 161 -4.6513 2.00000 162 -4.5721 2.00000 163 -4.5463 2.00000 164 -4.4357 2.00000 165 -4.3799 2.00000 166 -4.3685 2.00000 167 -4.1796 2.00000 168 -4.1384 2.00000 169 -3.9415 2.00000 170 -3.7963 2.00000 171 -3.7845 2.00000 172 -3.7830 2.00000 173 -3.7179 2.00000 174 -3.6862 2.00000 175 -3.6026 2.00000 176 -3.5703 2.00000 177 -3.4952 2.00000 178 -3.4844 2.00000 179 -3.4371 2.00000 180 -3.4205 2.00000 181 -3.3407 2.00000 182 -3.2976 2.00000 183 -3.2554 2.00000 184 -3.2504 2.00000 185 -3.2177 2.00000 186 -3.1893 2.00000 187 -3.1841 2.00000 188 -3.1648 2.00000 189 -3.1182 2.00000 190 -3.1107 2.00000 191 -3.0687 2.00000 192 -3.0684 2.00000 193 -2.9766 2.00000 194 -2.9376 2.00000 195 -2.8941 2.00000 196 -2.8562 2.00000 197 -2.8270 2.00000 198 -2.7897 2.00000 199 -2.7882 2.00000 200 -2.7777 2.00000 201 -2.7278 2.00000 202 -2.7006 2.00000 203 -2.5633 2.00000 204 -2.5291 2.00000 205 -2.5122 2.00000 206 -2.4920 2.00000 207 -2.4900 2.00000 208 -2.4559 2.00000 209 -2.4051 2.00000 210 -2.3577 2.00000 211 -2.3513 2.00000 212 -2.2894 2.00000 213 -2.2643 2.00000 214 -2.2623 2.00000 215 -2.2559 2.00000 216 -2.2340 2.00000 217 -2.1520 2.00000 218 -2.1463 2.00000 219 -2.0166 2.00000 220 -1.9814 2.00000 221 -1.9303 2.00000 222 -1.9004 2.00000 223 -1.8489 2.00000 224 -1.8476 2.00000 225 -1.8383 2.00000 226 -1.7978 2.00000 227 -1.7469 2.00000 228 -1.6912 2.00000 229 -1.6550 2.00000 230 -1.6302 2.00000 231 -1.5906 2.00000 232 -1.5853 2.00000 233 -1.5741 2.00000 234 -1.5071 2.00000 235 -1.4413 2.00000 236 -1.4409 2.00000 237 -1.3798 2.00000 238 -1.3794 2.00000 239 -1.3449 2.00000 240 -1.3350 2.00000 241 -1.3249 2.00000 242 -1.3180 2.00000 243 -1.3164 2.00000 244 -1.2640 2.00000 245 -1.2557 2.00000 246 -1.2218 2.00000 247 -1.2139 2.00000 248 -1.1636 2.00000 249 -1.1619 2.00000 250 -1.1432 2.00000 251 -1.1162 2.00000 252 -1.0700 2.00000 253 -1.0575 2.00000 254 -1.0491 2.00000 255 -1.0201 2.00000 256 -0.9973 2.00000 257 -0.9813 2.00000 258 -0.9669 2.00000 259 -0.9656 2.00000 260 -0.9372 2.00000 261 -0.9048 2.00000 262 -0.8810 2.00000 263 -0.8794 2.00000 264 -0.8674 2.00000 265 -0.8230 2.00000 266 -0.7963 2.00000 267 -0.7852 2.00000 268 -0.7351 2.00000 269 -0.6938 2.00000 270 -0.6928 2.00000 271 -0.6635 2.00000 272 -0.6427 2.00000 273 -0.6361 2.00000 274 -0.6206 2.00000 275 -0.5794 2.00000 276 -0.5639 2.00000 277 -0.5123 2.00000 278 -0.4459 2.00000 279 -0.3816 2.00000 280 -0.3325 2.00000 281 5.2323 0.00000 282 5.3520 0.00000 283 5.3819 0.00000 284 6.0085 0.00000 285 6.4762 0.00000 286 6.6190 0.00000 287 6.8154 0.00000 288 6.8332 0.00000 289 7.0034 0.00000 290 7.0984 0.00000 291 7.1159 0.00000 292 7.1591 0.00000 293 7.1612 0.00000 294 7.3407 0.00000 295 7.3601 0.00000 296 7.3609 0.00000 297 7.3920 0.00000 298 7.4412 0.00000 299 7.5764 0.00000 300 7.5790 0.00000 301 7.5995 0.00000 302 7.6694 0.00000 303 7.7010 0.00000 304 7.7127 0.00000 305 7.7787 0.00000 306 7.7996 0.00000 307 7.8265 0.00000 308 7.8318 0.00000 309 7.8850 0.00000 310 7.8913 0.00000 311 7.9272 0.00000 312 7.9697 0.00000 313 8.0210 0.00000 314 8.0236 0.00000 315 8.1011 0.00000 316 8.1030 0.00000 317 8.1601 0.00000 318 8.1789 0.00000 319 8.1993 0.00000 320 8.2013 0.00000 321 8.2201 0.00000 322 8.2559 0.00000 323 8.3707 0.00000 324 8.3907 0.00000 325 8.3976 0.00000 326 8.4236 0.00000 327 8.4496 0.00000 328 8.4930 0.00000 329 8.5052 0.00000 330 8.5447 0.00000 331 8.5752 0.00000 332 8.6222 0.00000 333 8.6813 0.00000 334 8.7430 0.00000 335 8.7539 0.00000 336 8.7643 0.00000 337 8.7799 0.00000 338 8.8057 0.00000 339 8.8066 0.00000 340 8.8427 0.00000 341 8.8447 0.00000 342 8.9054 0.00000 343 8.9327 0.00000 344 8.9973 0.00000 345 9.0381 0.00000 346 9.0488 0.00000 347 9.0623 0.00000 348 9.0892 0.00000 349 9.1295 0.00000 350 9.2012 0.00000 351 9.2820 0.00000 352 9.3068 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1011 2.00000 2 -28.1011 2.00000 3 -27.6133 2.00000 4 -27.6132 2.00000 5 -27.5566 2.00000 6 -27.5565 2.00000 7 -27.5500 2.00000 8 -27.5499 2.00000 9 -23.5615 2.00000 10 -23.5516 2.00000 11 -23.4873 2.00000 12 -23.4837 2.00000 13 -23.0636 2.00000 14 -23.0585 2.00000 15 -23.0071 2.00000 16 -23.0025 2.00000 17 -19.9570 2.00000 18 -19.9382 2.00000 19 -19.8615 2.00000 20 -19.8548 2.00000 21 -19.7998 2.00000 22 -19.7977 2.00000 23 -19.7893 2.00000 24 -19.7485 2.00000 25 -19.6800 2.00000 26 -19.6734 2.00000 27 -19.6474 2.00000 28 -19.6422 2.00000 29 -19.6391 2.00000 30 -19.6336 2.00000 31 -19.5877 2.00000 32 -19.5789 2.00000 33 -19.5652 2.00000 34 -19.5592 2.00000 35 -19.5502 2.00000 36 -19.4849 2.00000 37 -19.3684 2.00000 38 -19.3502 2.00000 39 -19.3338 2.00000 40 -19.3127 2.00000 41 -19.3116 2.00000 42 -19.3049 2.00000 43 -19.2534 2.00000 44 -19.2497 2.00000 45 -19.2412 2.00000 46 -19.2119 2.00000 47 -19.1986 2.00000 48 -19.1801 2.00000 49 -19.1533 2.00000 50 -19.1314 2.00000 51 -18.9194 2.00000 52 -18.8749 2.00000 53 -18.8653 2.00000 54 -18.8481 2.00000 55 -18.8244 2.00000 56 -18.8074 2.00000 57 -18.7937 2.00000 58 -18.7935 2.00000 59 -18.7474 2.00000 60 -18.7362 2.00000 61 -18.6950 2.00000 62 -18.6819 2.00000 63 -13.4896 2.00000 64 -13.4894 2.00000 65 -13.0706 2.00000 66 -13.0676 2.00000 67 -12.9087 2.00000 68 -12.9053 2.00000 69 -12.7675 2.00000 70 -12.7631 2.00000 71 -11.6207 2.00000 72 -11.6203 2.00000 73 -11.6021 2.00000 74 -11.6003 2.00000 75 -11.5680 2.00000 76 -11.5674 2.00000 77 -11.1727 2.00000 78 -11.1645 2.00000 79 -11.1515 2.00000 80 -11.1432 2.00000 81 -11.1301 2.00000 82 -11.1284 2.00000 83 -11.1226 2.00000 84 -11.1123 2.00000 85 -11.1008 2.00000 86 -11.0955 2.00000 87 -11.0777 2.00000 88 -11.0746 2.00000 89 -11.0503 2.00000 90 -11.0498 2.00000 91 -11.0488 2.00000 92 -11.0465 2.00000 93 -11.0369 2.00000 94 -11.0359 2.00000 95 -9.5700 2.00000 96 -9.3757 2.00000 97 -9.3330 2.00000 98 -9.1531 2.00000 99 -9.0079 2.00000 100 -8.8061 2.00000 101 -8.8019 2.00000 102 -8.6559 2.00000 103 -8.0582 2.00000 104 -8.0158 2.00000 105 -7.8226 2.00000 106 -7.7763 2.00000 107 -7.7635 2.00000 108 -7.7477 2.00000 109 -7.6992 2.00000 110 -7.6793 2.00000 111 -7.5665 2.00000 112 -7.5454 2.00000 113 -7.5355 2.00000 114 -7.5188 2.00000 115 -7.4571 2.00000 116 -7.4454 2.00000 117 -7.4429 2.00000 118 -7.3831 2.00000 119 -7.3524 2.00000 120 -7.3109 2.00000 121 -7.3066 2.00000 122 -7.2649 2.00000 123 -7.1410 2.00000 124 -7.1295 2.00000 125 -7.0565 2.00000 126 -6.9637 2.00000 127 -6.9598 2.00000 128 -6.9524 2.00000 129 -6.7716 2.00000 130 -6.7503 2.00000 131 -6.6783 2.00000 132 -6.6578 2.00000 133 -6.6441 2.00000 134 -6.6110 2.00000 135 -6.5967 2.00000 136 -6.5091 2.00000 137 -6.4531 2.00000 138 -6.3413 2.00000 139 -6.2794 2.00000 140 -6.2634 2.00000 141 -6.2452 2.00000 142 -6.1662 2.00000 143 -6.1468 2.00000 144 -6.0822 2.00000 145 -5.9134 2.00000 146 -5.8968 2.00000 147 -5.7312 2.00000 148 -5.6748 2.00000 149 -5.4396 2.00000 150 -5.3734 2.00000 151 -5.2163 2.00000 152 -5.2044 2.00000 153 -5.0569 2.00000 154 -4.9710 2.00000 155 -4.9276 2.00000 156 -4.7935 2.00000 157 -4.7714 2.00000 158 -4.7637 2.00000 159 -4.6723 2.00000 160 -4.6487 2.00000 161 -4.6139 2.00000 162 -4.5883 2.00000 163 -4.5314 2.00000 164 -4.4342 2.00000 165 -4.3407 2.00000 166 -4.2971 2.00000 167 -4.2551 2.00000 168 -4.2228 2.00000 169 -3.8952 2.00000 170 -3.8723 2.00000 171 -3.8143 2.00000 172 -3.7735 2.00000 173 -3.6772 2.00000 174 -3.6658 2.00000 175 -3.6035 2.00000 176 -3.5650 2.00000 177 -3.4220 2.00000 178 -3.3831 2.00000 179 -3.3378 2.00000 180 -3.3322 2.00000 181 -3.2851 2.00000 182 -3.2764 2.00000 183 -3.2666 2.00000 184 -3.2392 2.00000 185 -3.2113 2.00000 186 -3.1924 2.00000 187 -3.1845 2.00000 188 -3.1779 2.00000 189 -3.1595 2.00000 190 -3.1497 2.00000 191 -3.0727 2.00000 192 -3.0625 2.00000 193 -3.0237 2.00000 194 -3.0183 2.00000 195 -2.8993 2.00000 196 -2.8711 2.00000 197 -2.8599 2.00000 198 -2.8472 2.00000 199 -2.8316 2.00000 200 -2.7736 2.00000 201 -2.7312 2.00000 202 -2.6881 2.00000 203 -2.5791 2.00000 204 -2.5781 2.00000 205 -2.5774 2.00000 206 -2.5648 2.00000 207 -2.4899 2.00000 208 -2.4866 2.00000 209 -2.3750 2.00000 210 -2.3548 2.00000 211 -2.2936 2.00000 212 -2.2929 2.00000 213 -2.2786 2.00000 214 -2.2507 2.00000 215 -2.2334 2.00000 216 -2.2254 2.00000 217 -2.1885 2.00000 218 -2.0981 2.00000 219 -1.9989 2.00000 220 -1.9527 2.00000 221 -1.8792 2.00000 222 -1.8729 2.00000 223 -1.8252 2.00000 224 -1.8224 2.00000 225 -1.8027 2.00000 226 -1.7756 2.00000 227 -1.7535 2.00000 228 -1.7266 2.00000 229 -1.6255 2.00000 230 -1.6149 2.00000 231 -1.6010 2.00000 232 -1.5870 2.00000 233 -1.5659 2.00000 234 -1.5379 2.00000 235 -1.4459 2.00000 236 -1.4354 2.00000 237 -1.4278 2.00000 238 -1.3764 2.00000 239 -1.3618 2.00000 240 -1.3239 2.00000 241 -1.3048 2.00000 242 -1.2985 2.00000 243 -1.2778 2.00000 244 -1.2771 2.00000 245 -1.2617 2.00000 246 -1.2221 2.00000 247 -1.2092 2.00000 248 -1.2064 2.00000 249 -1.1413 2.00000 250 -1.1284 2.00000 251 -1.0851 2.00000 252 -1.0759 2.00000 253 -1.0748 2.00000 254 -1.0613 2.00000 255 -1.0343 2.00000 256 -0.9994 2.00000 257 -0.9977 2.00000 258 -0.9841 2.00000 259 -0.9619 2.00000 260 -0.9588 2.00000 261 -0.9027 2.00000 262 -0.9009 2.00000 263 -0.8999 2.00000 264 -0.8971 2.00000 265 -0.8353 2.00000 266 -0.8343 2.00000 267 -0.7913 2.00000 268 -0.7407 2.00000 269 -0.7308 2.00000 270 -0.6742 2.00000 271 -0.6725 2.00000 272 -0.6468 2.00000 273 -0.6270 2.00000 274 -0.6136 2.00000 275 -0.5797 2.00000 276 -0.5567 2.00000 277 -0.4828 2.00000 278 -0.4684 2.00000 279 -0.3786 2.00000 280 -0.3333 2.00000 281 5.1926 0.00000 282 5.4449 0.00000 283 6.1877 0.00000 284 6.2221 0.00000 285 6.3137 0.00000 286 6.3312 0.00000 287 6.6563 0.00000 288 6.6848 0.00000 289 6.8028 0.00000 290 6.8258 0.00000 291 7.0348 0.00000 292 7.0990 0.00000 293 7.1439 0.00000 294 7.1648 0.00000 295 7.1770 0.00000 296 7.2726 0.00000 297 7.2986 0.00000 298 7.3961 0.00000 299 7.5166 0.00000 300 7.5939 0.00000 301 7.6130 0.00000 302 7.6142 0.00000 303 7.6957 0.00000 304 7.7304 0.00000 305 7.7741 0.00000 306 7.8577 0.00000 307 7.8886 0.00000 308 7.9302 0.00000 309 7.9312 0.00000 310 7.9718 0.00000 311 8.0001 0.00000 312 8.0475 0.00000 313 8.0554 0.00000 314 8.0587 0.00000 315 8.0984 0.00000 316 8.1100 0.00000 317 8.1850 0.00000 318 8.1929 0.00000 319 8.2275 0.00000 320 8.2454 0.00000 321 8.2607 0.00000 322 8.2842 0.00000 323 8.3292 0.00000 324 8.3486 0.00000 325 8.4614 0.00000 326 8.4657 0.00000 327 8.5466 0.00000 328 8.5544 0.00000 329 8.5667 0.00000 330 8.5902 0.00000 331 8.6478 0.00000 332 8.6789 0.00000 333 8.7209 0.00000 334 8.7274 0.00000 335 8.7403 0.00000 336 8.7442 0.00000 337 8.8215 0.00000 338 8.8719 0.00000 339 8.9112 0.00000 340 8.9423 0.00000 341 8.9703 0.00000 342 8.9860 0.00000 343 8.9955 0.00000 344 9.0208 0.00000 345 9.0228 0.00000 346 9.1148 0.00000 347 9.1426 0.00000 348 9.1557 0.00000 349 9.1747 0.00000 350 9.1827 0.00000 351 9.2175 0.00000 352 9.2463 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1011 2.00000 2 -28.1011 2.00000 3 -27.6133 2.00000 4 -27.6132 2.00000 5 -27.5566 2.00000 6 -27.5566 2.00000 7 -27.5499 2.00000 8 -27.5499 2.00000 9 -23.5608 2.00000 10 -23.5524 2.00000 11 -23.4882 2.00000 12 -23.4829 2.00000 13 -23.0642 2.00000 14 -23.0580 2.00000 15 -23.0065 2.00000 16 -23.0032 2.00000 17 -19.9535 2.00000 18 -19.9425 2.00000 19 -19.8600 2.00000 20 -19.8544 2.00000 21 -19.8035 2.00000 22 -19.8004 2.00000 23 -19.7815 2.00000 24 -19.7541 2.00000 25 -19.6770 2.00000 26 -19.6724 2.00000 27 -19.6464 2.00000 28 -19.6424 2.00000 29 -19.6383 2.00000 30 -19.6360 2.00000 31 -19.5948 2.00000 32 -19.5778 2.00000 33 -19.5618 2.00000 34 -19.5590 2.00000 35 -19.5507 2.00000 36 -19.4848 2.00000 37 -19.3667 2.00000 38 -19.3517 2.00000 39 -19.3338 2.00000 40 -19.3131 2.00000 41 -19.3105 2.00000 42 -19.3052 2.00000 43 -19.2515 2.00000 44 -19.2467 2.00000 45 -19.2454 2.00000 46 -19.2131 2.00000 47 -19.2045 2.00000 48 -19.1743 2.00000 49 -19.1491 2.00000 50 -19.1354 2.00000 51 -18.9200 2.00000 52 -18.8747 2.00000 53 -18.8654 2.00000 54 -18.8485 2.00000 55 -18.8246 2.00000 56 -18.8068 2.00000 57 -18.7939 2.00000 58 -18.7931 2.00000 59 -18.7474 2.00000 60 -18.7366 2.00000 61 -18.6954 2.00000 62 -18.6818 2.00000 63 -13.4900 2.00000 64 -13.4890 2.00000 65 -13.0704 2.00000 66 -13.0676 2.00000 67 -12.9073 2.00000 68 -12.9068 2.00000 69 -12.7653 2.00000 70 -12.7651 2.00000 71 -11.6209 2.00000 72 -11.6204 2.00000 73 -11.6016 2.00000 74 -11.6008 2.00000 75 -11.5678 2.00000 76 -11.5676 2.00000 77 -11.1695 2.00000 78 -11.1693 2.00000 79 -11.1479 2.00000 80 -11.1475 2.00000 81 -11.1263 2.00000 82 -11.1255 2.00000 83 -11.1217 2.00000 84 -11.1205 2.00000 85 -11.0968 2.00000 86 -11.0966 2.00000 87 -11.0765 2.00000 88 -11.0763 2.00000 89 -11.0498 2.00000 90 -11.0496 2.00000 91 -11.0483 2.00000 92 -11.0482 2.00000 93 -11.0364 2.00000 94 -11.0361 2.00000 95 -9.5692 2.00000 96 -9.3765 2.00000 97 -9.3336 2.00000 98 -9.1537 2.00000 99 -8.9993 2.00000 100 -8.8166 2.00000 101 -8.8023 2.00000 102 -8.6528 2.00000 103 -8.0407 2.00000 104 -8.0291 2.00000 105 -7.8162 2.00000 106 -7.7877 2.00000 107 -7.7708 2.00000 108 -7.7329 2.00000 109 -7.6922 2.00000 110 -7.6376 2.00000 111 -7.6312 2.00000 112 -7.5702 2.00000 113 -7.5325 2.00000 114 -7.5154 2.00000 115 -7.4694 2.00000 116 -7.4195 2.00000 117 -7.4154 2.00000 118 -7.3982 2.00000 119 -7.3476 2.00000 120 -7.3356 2.00000 121 -7.2869 2.00000 122 -7.2518 2.00000 123 -7.1499 2.00000 124 -7.1282 2.00000 125 -7.0754 2.00000 126 -6.9549 2.00000 127 -6.9381 2.00000 128 -6.9310 2.00000 129 -6.8184 2.00000 130 -6.7530 2.00000 131 -6.7036 2.00000 132 -6.6709 2.00000 133 -6.6370 2.00000 134 -6.5911 2.00000 135 -6.5817 2.00000 136 -6.5185 2.00000 137 -6.4336 2.00000 138 -6.3137 2.00000 139 -6.3050 2.00000 140 -6.2586 2.00000 141 -6.2496 2.00000 142 -6.1637 2.00000 143 -6.1569 2.00000 144 -6.0819 2.00000 145 -5.9142 2.00000 146 -5.8960 2.00000 147 -5.7128 2.00000 148 -5.6950 2.00000 149 -5.4106 2.00000 150 -5.3823 2.00000 151 -5.2364 2.00000 152 -5.2149 2.00000 153 -5.0285 2.00000 154 -5.0196 2.00000 155 -4.8574 2.00000 156 -4.8219 2.00000 157 -4.7595 2.00000 158 -4.7194 2.00000 159 -4.7179 2.00000 160 -4.6664 2.00000 161 -4.6109 2.00000 162 -4.5839 2.00000 163 -4.4971 2.00000 164 -4.4838 2.00000 165 -4.3402 2.00000 166 -4.3034 2.00000 167 -4.2633 2.00000 168 -4.2151 2.00000 169 -3.9045 2.00000 170 -3.8689 2.00000 171 -3.8182 2.00000 172 -3.7650 2.00000 173 -3.6711 2.00000 174 -3.6702 2.00000 175 -3.5964 2.00000 176 -3.5569 2.00000 177 -3.4097 2.00000 178 -3.4042 2.00000 179 -3.3416 2.00000 180 -3.3348 2.00000 181 -3.3122 2.00000 182 -3.2766 2.00000 183 -3.2614 2.00000 184 -3.2333 2.00000 185 -3.2315 2.00000 186 -3.1879 2.00000 187 -3.1813 2.00000 188 -3.1563 2.00000 189 -3.1331 2.00000 190 -3.1327 2.00000 191 -3.0927 2.00000 192 -3.0401 2.00000 193 -3.0332 2.00000 194 -3.0193 2.00000 195 -2.8984 2.00000 196 -2.8578 2.00000 197 -2.8428 2.00000 198 -2.8419 2.00000 199 -2.8042 2.00000 200 -2.7942 2.00000 201 -2.7366 2.00000 202 -2.7332 2.00000 203 -2.5894 2.00000 204 -2.5858 2.00000 205 -2.5714 2.00000 206 -2.5627 2.00000 207 -2.4896 2.00000 208 -2.4845 2.00000 209 -2.3559 2.00000 210 -2.3199 2.00000 211 -2.3116 2.00000 212 -2.3028 2.00000 213 -2.2777 2.00000 214 -2.2518 2.00000 215 -2.2366 2.00000 216 -2.2363 2.00000 217 -2.1864 2.00000 218 -2.1152 2.00000 219 -2.0056 2.00000 220 -1.9527 2.00000 221 -1.8811 2.00000 222 -1.8605 2.00000 223 -1.8459 2.00000 224 -1.8216 2.00000 225 -1.7952 2.00000 226 -1.7679 2.00000 227 -1.7559 2.00000 228 -1.7443 2.00000 229 -1.6317 2.00000 230 -1.6226 2.00000 231 -1.5998 2.00000 232 -1.5821 2.00000 233 -1.5342 2.00000 234 -1.5303 2.00000 235 -1.4627 2.00000 236 -1.4269 2.00000 237 -1.4221 2.00000 238 -1.3844 2.00000 239 -1.3589 2.00000 240 -1.3233 2.00000 241 -1.3157 2.00000 242 -1.2844 2.00000 243 -1.2775 2.00000 244 -1.2714 2.00000 245 -1.2625 2.00000 246 -1.2398 2.00000 247 -1.1998 2.00000 248 -1.1916 2.00000 249 -1.1768 2.00000 250 -1.1142 2.00000 251 -1.1020 2.00000 252 -1.0964 2.00000 253 -1.0538 2.00000 254 -1.0483 2.00000 255 -1.0413 2.00000 256 -1.0076 2.00000 257 -0.9897 2.00000 258 -0.9712 2.00000 259 -0.9615 2.00000 260 -0.9476 2.00000 261 -0.9183 2.00000 262 -0.9096 2.00000 263 -0.9017 2.00000 264 -0.8948 2.00000 265 -0.8177 2.00000 266 -0.8154 2.00000 267 -0.7897 2.00000 268 -0.7362 2.00000 269 -0.7259 2.00000 270 -0.6758 2.00000 271 -0.6724 2.00000 272 -0.6472 2.00000 273 -0.6380 2.00000 274 -0.6265 2.00000 275 -0.5754 2.00000 276 -0.5675 2.00000 277 -0.5289 2.00000 278 -0.3986 2.00000 279 -0.3827 2.00000 280 -0.3615 2.00000 281 5.3879 0.00000 282 5.6398 0.00000 283 5.7437 0.00000 284 5.8835 0.00000 285 6.4124 0.00000 286 6.4411 0.00000 287 6.5745 0.00000 288 6.6412 0.00000 289 6.8427 0.00000 290 6.9046 0.00000 291 7.0569 0.00000 292 7.1169 0.00000 293 7.1689 0.00000 294 7.2062 0.00000 295 7.2310 0.00000 296 7.3813 0.00000 297 7.4015 0.00000 298 7.4659 0.00000 299 7.4942 0.00000 300 7.5711 0.00000 301 7.5922 0.00000 302 7.6469 0.00000 303 7.6993 0.00000 304 7.7659 0.00000 305 7.8288 0.00000 306 7.8384 0.00000 307 7.8566 0.00000 308 7.8675 0.00000 309 7.9283 0.00000 310 7.9487 0.00000 311 7.9505 0.00000 312 7.9577 0.00000 313 8.0487 0.00000 314 8.0688 0.00000 315 8.0927 0.00000 316 8.1040 0.00000 317 8.1323 0.00000 318 8.1331 0.00000 319 8.2444 0.00000 320 8.2576 0.00000 321 8.3276 0.00000 322 8.3368 0.00000 323 8.3719 0.00000 324 8.3746 0.00000 325 8.3945 0.00000 326 8.4603 0.00000 327 8.4995 0.00000 328 8.5201 0.00000 329 8.5672 0.00000 330 8.5900 0.00000 331 8.6098 0.00000 332 8.6212 0.00000 333 8.6742 0.00000 334 8.7230 0.00000 335 8.7390 0.00000 336 8.7534 0.00000 337 8.8285 0.00000 338 8.8441 0.00000 339 8.9182 0.00000 340 8.9333 0.00000 341 8.9541 0.00000 342 8.9982 0.00000 343 9.0081 0.00000 344 9.0247 0.00000 345 9.0696 0.00000 346 9.0947 0.00000 347 9.1245 0.00000 348 9.1387 0.00000 349 9.2051 0.00000 350 9.2170 0.00000 351 9.2211 0.00000 352 9.2723 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1011 2.00000 2 -28.1011 2.00000 3 -27.6133 2.00000 4 -27.6132 2.00000 5 -27.5566 2.00000 6 -27.5565 2.00000 7 -27.5500 2.00000 8 -27.5499 2.00000 9 -23.5600 2.00000 10 -23.5531 2.00000 11 -23.4891 2.00000 12 -23.4821 2.00000 13 -23.0648 2.00000 14 -23.0573 2.00000 15 -23.0060 2.00000 16 -23.0038 2.00000 17 -19.9586 2.00000 18 -19.9361 2.00000 19 -19.8599 2.00000 20 -19.8543 2.00000 21 -19.8086 2.00000 22 -19.7966 2.00000 23 -19.7760 2.00000 24 -19.7611 2.00000 25 -19.6774 2.00000 26 -19.6672 2.00000 27 -19.6507 2.00000 28 -19.6443 2.00000 29 -19.6386 2.00000 30 -19.6356 2.00000 31 -19.5926 2.00000 32 -19.5768 2.00000 33 -19.5597 2.00000 34 -19.5591 2.00000 35 -19.5543 2.00000 36 -19.4847 2.00000 37 -19.3639 2.00000 38 -19.3531 2.00000 39 -19.3338 2.00000 40 -19.3168 2.00000 41 -19.3114 2.00000 42 -19.3013 2.00000 43 -19.2505 2.00000 44 -19.2491 2.00000 45 -19.2414 2.00000 46 -19.2183 2.00000 47 -19.2072 2.00000 48 -19.1673 2.00000 49 -19.1469 2.00000 50 -19.1396 2.00000 51 -18.9194 2.00000 52 -18.8755 2.00000 53 -18.8653 2.00000 54 -18.8491 2.00000 55 -18.8248 2.00000 56 -18.8062 2.00000 57 -18.7939 2.00000 58 -18.7928 2.00000 59 -18.7470 2.00000 60 -18.7368 2.00000 61 -18.6958 2.00000 62 -18.6817 2.00000 63 -13.4906 2.00000 64 -13.4885 2.00000 65 -13.0703 2.00000 66 -13.0676 2.00000 67 -12.9081 2.00000 68 -12.9058 2.00000 69 -12.7675 2.00000 70 -12.7629 2.00000 71 -11.6212 2.00000 72 -11.6204 2.00000 73 -11.6029 2.00000 74 -11.5995 2.00000 75 -11.5679 2.00000 76 -11.5676 2.00000 77 -11.1724 2.00000 78 -11.1648 2.00000 79 -11.1519 2.00000 80 -11.1427 2.00000 81 -11.1295 2.00000 82 -11.1293 2.00000 83 -11.1220 2.00000 84 -11.1137 2.00000 85 -11.1016 2.00000 86 -11.0951 2.00000 87 -11.0779 2.00000 88 -11.0742 2.00000 89 -11.0507 2.00000 90 -11.0507 2.00000 91 -11.0484 2.00000 92 -11.0461 2.00000 93 -11.0368 2.00000 94 -11.0355 2.00000 95 -9.5658 2.00000 96 -9.3801 2.00000 97 -9.3334 2.00000 98 -9.1552 2.00000 99 -8.9922 2.00000 100 -8.8180 2.00000 101 -8.8112 2.00000 102 -8.6482 2.00000 103 -8.0542 2.00000 104 -7.9993 2.00000 105 -7.8176 2.00000 106 -7.8172 2.00000 107 -7.7653 2.00000 108 -7.7242 2.00000 109 -7.6909 2.00000 110 -7.6717 2.00000 111 -7.5870 2.00000 112 -7.5516 2.00000 113 -7.5379 2.00000 114 -7.5130 2.00000 115 -7.4638 2.00000 116 -7.4350 2.00000 117 -7.4299 2.00000 118 -7.4012 2.00000 119 -7.3650 2.00000 120 -7.3338 2.00000 121 -7.2935 2.00000 122 -7.2159 2.00000 123 -7.1711 2.00000 124 -7.1349 2.00000 125 -7.0509 2.00000 126 -6.9402 2.00000 127 -6.9390 2.00000 128 -6.9353 2.00000 129 -6.8381 2.00000 130 -6.7591 2.00000 131 -6.6970 2.00000 132 -6.6746 2.00000 133 -6.6582 2.00000 134 -6.6018 2.00000 135 -6.5579 2.00000 136 -6.5121 2.00000 137 -6.4244 2.00000 138 -6.3164 2.00000 139 -6.2975 2.00000 140 -6.2593 2.00000 141 -6.2492 2.00000 142 -6.1892 2.00000 143 -6.1379 2.00000 144 -6.0802 2.00000 145 -5.9312 2.00000 146 -5.8726 2.00000 147 -5.7213 2.00000 148 -5.7006 2.00000 149 -5.4210 2.00000 150 -5.3309 2.00000 151 -5.2720 2.00000 152 -5.2108 2.00000 153 -5.0560 2.00000 154 -5.0054 2.00000 155 -4.8956 2.00000 156 -4.7774 2.00000 157 -4.7275 2.00000 158 -4.7231 2.00000 159 -4.7003 2.00000 160 -4.6881 2.00000 161 -4.6165 2.00000 162 -4.5788 2.00000 163 -4.5482 2.00000 164 -4.4634 2.00000 165 -4.3311 2.00000 166 -4.3132 2.00000 167 -4.2626 2.00000 168 -4.2186 2.00000 169 -3.9075 2.00000 170 -3.8639 2.00000 171 -3.8252 2.00000 172 -3.7614 2.00000 173 -3.6826 2.00000 174 -3.6699 2.00000 175 -3.5540 2.00000 176 -3.5526 2.00000 177 -3.4304 2.00000 178 -3.4084 2.00000 179 -3.3385 2.00000 180 -3.3097 2.00000 181 -3.3060 2.00000 182 -3.3026 2.00000 183 -3.2720 2.00000 184 -3.2372 2.00000 185 -3.2227 2.00000 186 -3.1875 2.00000 187 -3.1616 2.00000 188 -3.1422 2.00000 189 -3.1288 2.00000 190 -3.1252 2.00000 191 -3.0832 2.00000 192 -3.0799 2.00000 193 -3.0612 2.00000 194 -3.0152 2.00000 195 -2.8995 2.00000 196 -2.8953 2.00000 197 -2.8402 2.00000 198 -2.8000 2.00000 199 -2.7872 2.00000 200 -2.7759 2.00000 201 -2.7392 2.00000 202 -2.7356 2.00000 203 -2.6008 2.00000 204 -2.5871 2.00000 205 -2.5729 2.00000 206 -2.5580 2.00000 207 -2.4786 2.00000 208 -2.4764 2.00000 209 -2.3997 2.00000 210 -2.3185 2.00000 211 -2.3077 2.00000 212 -2.2729 2.00000 213 -2.2726 2.00000 214 -2.2649 2.00000 215 -2.2617 2.00000 216 -2.2147 2.00000 217 -2.1699 2.00000 218 -2.1314 2.00000 219 -2.0134 2.00000 220 -1.9495 2.00000 221 -1.8840 2.00000 222 -1.8557 2.00000 223 -1.8527 2.00000 224 -1.8450 2.00000 225 -1.7895 2.00000 226 -1.7646 2.00000 227 -1.7605 2.00000 228 -1.7536 2.00000 229 -1.6251 2.00000 230 -1.6052 2.00000 231 -1.6012 2.00000 232 -1.5924 2.00000 233 -1.5379 2.00000 234 -1.5115 2.00000 235 -1.4411 2.00000 236 -1.4342 2.00000 237 -1.4175 2.00000 238 -1.3714 2.00000 239 -1.3714 2.00000 240 -1.3271 2.00000 241 -1.3260 2.00000 242 -1.3186 2.00000 243 -1.3127 2.00000 244 -1.2960 2.00000 245 -1.2459 2.00000 246 -1.2430 2.00000 247 -1.2142 2.00000 248 -1.1739 2.00000 249 -1.1334 2.00000 250 -1.1320 2.00000 251 -1.0810 2.00000 252 -1.0751 2.00000 253 -1.0699 2.00000 254 -1.0467 2.00000 255 -1.0096 2.00000 256 -0.9977 2.00000 257 -0.9707 2.00000 258 -0.9696 2.00000 259 -0.9564 2.00000 260 -0.9505 2.00000 261 -0.9471 2.00000 262 -0.9288 2.00000 263 -0.9122 2.00000 264 -0.8988 2.00000 265 -0.8250 2.00000 266 -0.7922 2.00000 267 -0.7878 2.00000 268 -0.7319 2.00000 269 -0.7158 2.00000 270 -0.6935 2.00000 271 -0.6724 2.00000 272 -0.6469 2.00000 273 -0.6441 2.00000 274 -0.6245 2.00000 275 -0.5835 2.00000 276 -0.5606 2.00000 277 -0.5232 2.00000 278 -0.4453 2.00000 279 -0.3716 2.00000 280 -0.3337 2.00000 281 5.4904 0.00000 282 5.6741 0.00000 283 5.8869 0.00000 284 5.8919 0.00000 285 6.1196 0.00000 286 6.1857 0.00000 287 6.3742 0.00000 288 6.7709 0.00000 289 6.9471 0.00000 290 6.9500 0.00000 291 7.1421 0.00000 292 7.1585 0.00000 293 7.1978 0.00000 294 7.2153 0.00000 295 7.3251 0.00000 296 7.3553 0.00000 297 7.4277 0.00000 298 7.4443 0.00000 299 7.5574 0.00000 300 7.5754 0.00000 301 7.6507 0.00000 302 7.6646 0.00000 303 7.7024 0.00000 304 7.7477 0.00000 305 7.7720 0.00000 306 7.7954 0.00000 307 7.8520 0.00000 308 7.8710 0.00000 309 7.8944 0.00000 310 7.9398 0.00000 311 7.9628 0.00000 312 8.0015 0.00000 313 8.0300 0.00000 314 8.0632 0.00000 315 8.1162 0.00000 316 8.1268 0.00000 317 8.1352 0.00000 318 8.1823 0.00000 319 8.1854 0.00000 320 8.2517 0.00000 321 8.2625 0.00000 322 8.2939 0.00000 323 8.3131 0.00000 324 8.3848 0.00000 325 8.3955 0.00000 326 8.4257 0.00000 327 8.5032 0.00000 328 8.5161 0.00000 329 8.5568 0.00000 330 8.6579 0.00000 331 8.6773 0.00000 332 8.6807 0.00000 333 8.7015 0.00000 334 8.7250 0.00000 335 8.7387 0.00000 336 8.8034 0.00000 337 8.8298 0.00000 338 8.8403 0.00000 339 8.8711 0.00000 340 8.9353 0.00000 341 8.9506 0.00000 342 8.9735 0.00000 343 8.9796 0.00000 344 9.0462 0.00000 345 9.0478 0.00000 346 9.0789 0.00000 347 9.1223 0.00000 348 9.1726 0.00000 349 9.2038 0.00000 350 9.2081 0.00000 351 9.2380 0.00000 352 9.2444 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.126 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.126 -2.144 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.756 0.000 -0.000 -16.509 0.000 -0.000 -0.001 -0.001 0.000 -16.758 0.001 0.000 -16.511 0.001 -0.001 -0.002 -0.000 0.001 -16.759 -0.000 0.001 -16.512 -0.000 -0.000 -16.509 0.000 -0.000 -16.259 0.000 -0.000 -0.001 -0.001 0.000 -16.511 0.001 0.000 -16.260 0.001 -0.001 -0.002 -0.000 0.001 -16.512 -0.000 0.001 -16.261 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.028 0.000 0.020 0.029 0.000 0.000 0.000 -0.001 0.001 -0.006 0.217 0.000 0.088 0.033 0.000 -0.076 -0.017 0.000 0.000 0.003 -0.000 -0.001 0.000 0.000 3.338 0.000 0.000 -1.311 0.000 0.000 0.033 0.012 0.000 0.000 0.000 -0.019 0.088 0.000 3.293 0.017 0.000 -1.286 -0.008 0.000 0.000 0.035 -0.016 -0.009 -0.028 0.033 0.000 0.017 3.205 0.000 -0.008 -1.203 0.000 0.000 -0.023 -0.012 -0.002 0.000 0.000 -1.311 0.000 0.000 1.296 0.000 0.000 -0.025 -0.011 0.000 0.000 0.000 0.020 -0.076 0.000 -1.286 -0.008 0.000 1.288 -0.000 0.000 0.000 -0.028 0.016 0.008 0.029 -0.017 0.000 -0.008 -1.203 0.000 -0.000 1.212 0.000 0.000 0.018 0.012 0.004 0.000 0.000 0.033 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.012 0.000 0.000 -0.011 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 -0.000 0.000 -0.016 -0.012 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.009 -0.002 0.000 0.008 0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2984036 Edisp (eV): -12.57941 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1155.77247 1155.77247 1155.77247 Ewald -5219.60203 -8179.50742 -7468.42905 0.00000 -0.00000 426.59154 Hartree 5998.45529 3916.30188 4281.30442 -0.00001 0.00001 292.15122 E(xc) -2509.76564 -2513.78964 -2511.90480 0.00014 0.00002 1.19740 Local -9062.62918 -4204.12732 -5131.81277 0.00173 0.00001 -692.26279 n-local -688.47449 -695.98439 -691.18668 -0.01487 0.00066 -1.24501 augment 157.43801 168.84926 158.00816 -0.00111 0.00018 -1.11872 Kinetic 10182.28802 10367.34754 10221.29789 0.06219 -0.00031 -25.91331 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.81125 -14.43584 -13.70069 -0.00000 0.00000 0.34699 ------------------------------------------------------------------------------------- Total -0.32879 0.42656 -0.65105 0.00000 0.00000 -0.25268 in kB -0.35260 0.45744 -0.69819 0.00000 0.00000 -0.27097 external pressure = -0.20 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1494.01 direct lattice vectors reciprocal lattice vectors 19.699128497 0.000000000 -0.081279829 0.050782468 -0.062386534 0.004556583 9.849564249 8.014550065 -0.040639914 0.000000000 0.124773068 0.000000000 -0.849401287 0.000000000 9.466456781 0.000436023 0.000000000 0.105675268 length of vectors 19.699296179 12.698369196 9.504487705 0.080571093 0.124773068 0.105676168 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.167E-05 0.563E+02 0.131E+03 0.955E-11 -.569E+02 0.677E+00 0.000E+00 0.534E+00 0.430E-02 0.600E-07 0.148E-02 0.132E+03 -.167E-05 -.563E+02 -.131E+03 -.949E-11 0.569E+02 -.677E+00 0.000E+00 -.534E+00 -.430E-02 -.600E-07 -.148E-02 -.134E+03 -.205E-05 0.523E+02 0.133E+03 0.101E-10 -.530E+02 0.108E+01 0.000E+00 0.536E+00 -.489E-02 -.344E-06 0.350E-02 0.134E+03 0.205E-05 -.523E+02 -.133E+03 -.101E-10 0.530E+02 -.108E+01 0.000E+00 -.536E+00 0.489E-02 0.344E-06 -.350E-02 -.328E+02 -.764E+02 -.645E+02 0.323E+02 0.758E+02 0.652E+02 0.444E+00 0.616E+00 -.568E+00 -.204E-02 0.314E-03 -.384E-02 0.328E+02 -.764E+02 0.645E+02 -.323E+02 0.758E+02 -.652E+02 -.444E+00 0.616E+00 0.568E+00 0.204E-02 0.314E-03 0.384E-02 0.328E+02 0.764E+02 0.645E+02 -.323E+02 -.758E+02 -.652E+02 -.444E+00 -.616E+00 0.568E+00 0.204E-02 -.314E-03 0.384E-02 -.328E+02 0.764E+02 -.645E+02 0.323E+02 -.758E+02 0.652E+02 0.444E+00 -.616E+00 -.568E+00 -.204E-02 -.314E-03 -.384E-02 -.730E-12 -.316E-13 -.203E-11 0.227E-12 0.849E-14 0.809E-12 -.118E-27 0.000E+00 -.126E-28 0.224E-12 0.101E-12 0.869E-12 0.739E-13 0.119E-12 0.195E-13 0.322E-12 0.156E-14 -.979E-12 -.760E-27 0.000E+00 0.000E+00 0.971E-14 0.185E-12 -.284E-12 -.556E-13 -.330E-13 -.201E-13 0.397E-13 -.222E-12 0.199E-12 -.757E-27 0.000E+00 0.000E+00 -.754E-13 0.191E-14 0.171E-11 -.431E-12 -.338E-12 0.190E-11 0.197E-13 0.234E-12 0.203E-12 0.115E-26 0.000E+00 -.404E-27 0.140E-12 -.210E-12 0.184E-12 -.198E+01 0.446E+01 0.774E+01 0.192E+01 -.439E+01 -.847E+01 0.556E-01 -.461E-01 0.696E+00 -.303E-03 -.558E-03 0.879E-03 0.198E+01 0.446E+01 -.774E+01 -.192E+01 -.439E+01 0.847E+01 -.556E-01 -.461E-01 -.696E+00 0.303E-03 -.558E-03 -.879E-03 0.198E+01 -.446E+01 -.774E+01 -.192E+01 0.439E+01 0.847E+01 -.556E-01 0.461E-01 -.696E+00 0.303E-03 0.558E-03 -.879E-03 -.198E+01 -.446E+01 0.774E+01 0.192E+01 0.439E+01 -.847E+01 0.556E-01 0.461E-01 0.696E+00 -.303E-03 0.558E-03 0.879E-03 -.632E+02 -.376E+01 -.173E+01 0.624E+02 0.226E+01 0.299E+01 0.909E+00 0.155E+01 -.129E+01 0.157E-02 0.211E-02 -.191E-02 0.632E+02 -.376E+01 0.173E+01 -.624E+02 0.226E+01 -.299E+01 -.909E+00 0.155E+01 0.129E+01 -.157E-02 0.211E-02 0.191E-02 0.632E+02 0.376E+01 0.173E+01 -.624E+02 -.226E+01 -.299E+01 -.909E+00 -.155E+01 0.129E+01 -.157E-02 -.211E-02 0.191E-02 -.632E+02 0.376E+01 -.173E+01 0.624E+02 -.226E+01 0.299E+01 0.909E+00 -.155E+01 -.129E+01 0.157E-02 -.211E-02 -.191E-02 0.389E+02 0.394E+01 0.789E+01 -.410E+02 -.379E+01 -.712E+01 0.206E+01 -.100E+00 -.746E+00 0.167E-02 -.447E-02 0.399E-02 -.389E+02 0.394E+01 -.789E+01 0.410E+02 -.379E+01 0.712E+01 -.206E+01 -.100E+00 0.746E+00 -.167E-02 -.447E-02 -.399E-02 -.389E+02 -.394E+01 -.789E+01 0.410E+02 0.379E+01 0.712E+01 -.206E+01 0.100E+00 0.746E+00 -.167E-02 0.447E-02 -.399E-02 0.389E+02 -.394E+01 0.789E+01 -.410E+02 0.379E+01 -.712E+01 0.206E+01 0.100E+00 -.746E+00 0.167E-02 0.447E-02 0.399E-02 0.284E+02 -.415E-05 -.588E+02 -.289E+02 0.352E-11 0.590E+02 0.478E+00 0.000E+00 -.276E+00 -.504E-02 -.355E-07 0.602E-02 -.284E+02 0.415E-05 0.588E+02 0.289E+02 -.347E-11 -.590E+02 -.478E+00 0.000E+00 0.276E+00 0.504E-02 0.355E-07 -.602E-02 0.198E+02 -.746E-06 0.819E+02 -.200E+02 -.804E-11 -.825E+02 0.197E+00 0.000E+00 0.634E+00 -.132E-01 -.355E-06 0.163E-03 -.198E+02 0.746E-06 -.819E+02 0.200E+02 0.804E-11 0.825E+02 -.197E+00 0.000E+00 -.634E+00 0.132E-01 0.355E-06 -.163E-03 0.221E+02 -.838E+02 0.312E+02 -.223E+02 0.841E+02 -.316E+02 0.244E+00 -.161E+00 0.385E+00 0.191E-02 -.526E-03 -.452E-04 -.221E+02 -.838E+02 -.312E+02 0.223E+02 0.841E+02 0.316E+02 -.244E+00 -.161E+00 -.385E+00 -.191E-02 -.526E-03 0.453E-04 -.221E+02 0.838E+02 -.312E+02 0.223E+02 -.841E+02 0.316E+02 -.244E+00 0.161E+00 -.385E+00 -.191E-02 0.526E-03 0.452E-04 0.221E+02 0.838E+02 0.312E+02 -.223E+02 -.841E+02 -.316E+02 0.244E+00 0.161E+00 0.385E+00 0.191E-02 0.526E-03 -.453E-04 0.330E+02 -.207E+03 0.100E+03 -.431E+02 0.242E+03 -.120E+03 0.102E+02 -.349E+02 0.199E+02 -.244E-02 -.144E-02 0.259E-02 -.330E+02 -.207E+03 -.100E+03 0.431E+02 0.242E+03 0.120E+03 -.102E+02 -.349E+02 -.199E+02 0.244E-02 -.144E-02 -.259E-02 -.330E+02 0.207E+03 -.100E+03 0.431E+02 -.242E+03 0.120E+03 -.102E+02 0.349E+02 -.199E+02 0.244E-02 0.144E-02 -.259E-02 0.330E+02 0.207E+03 0.100E+03 -.431E+02 -.242E+03 -.120E+03 0.102E+02 0.349E+02 0.199E+02 -.244E-02 0.144E-02 0.259E-02 -.380E+01 0.220E+03 0.125E+03 -.558E+01 -.254E+03 -.147E+03 0.939E+01 0.347E+02 0.225E+02 -.700E-02 -.270E-02 0.219E-02 0.380E+01 0.220E+03 -.125E+03 0.558E+01 -.254E+03 0.147E+03 -.939E+01 0.347E+02 -.225E+02 0.700E-02 -.270E-02 -.219E-02 0.380E+01 -.220E+03 -.125E+03 0.558E+01 0.254E+03 0.147E+03 -.939E+01 -.347E+02 -.225E+02 0.700E-02 0.270E-02 -.219E-02 -.380E+01 -.220E+03 0.125E+03 -.558E+01 0.254E+03 -.147E+03 0.939E+01 -.347E+02 0.225E+02 -.700E-02 0.270E-02 0.219E-02 0.289E+02 -.513E+01 -.248E+03 -.433E+02 0.499E+01 0.290E+03 0.145E+02 0.119E+00 -.421E+02 -.218E-02 0.503E-02 0.225E-02 -.289E+02 -.513E+01 0.248E+03 0.433E+02 0.499E+01 -.290E+03 -.145E+02 0.119E+00 0.421E+02 0.218E-02 0.503E-02 -.225E-02 -.289E+02 0.513E+01 0.248E+03 0.433E+02 -.499E+01 -.290E+03 -.145E+02 -.119E+00 0.421E+02 0.218E-02 -.503E-02 -.225E-02 0.289E+02 0.513E+01 -.248E+03 -.433E+02 -.499E+01 0.290E+03 0.145E+02 -.119E+00 -.421E+02 -.218E-02 -.503E-02 0.225E-02 -.184E+02 -.203E+03 0.111E+03 0.105E+02 0.237E+03 -.129E+03 0.792E+01 -.339E+02 0.180E+02 0.255E-02 0.307E-03 -.141E-02 0.184E+02 -.203E+03 -.111E+03 -.105E+02 0.237E+03 0.129E+03 -.792E+01 -.339E+02 -.180E+02 -.255E-02 0.307E-03 0.141E-02 0.184E+02 0.203E+03 -.111E+03 -.105E+02 -.237E+03 0.129E+03 -.792E+01 0.339E+02 -.180E+02 -.255E-02 -.307E-03 0.141E-02 -.184E+02 0.203E+03 0.111E+03 0.105E+02 -.237E+03 -.129E+03 0.792E+01 0.339E+02 0.180E+02 0.255E-02 -.307E-03 -.141E-02 0.259E+02 0.199E+03 0.109E+03 -.370E+02 -.233E+03 -.127E+03 0.112E+02 0.342E+02 0.182E+02 -.113E-02 0.304E-02 0.626E-02 -.259E+02 0.199E+03 -.109E+03 0.370E+02 -.233E+03 0.127E+03 -.112E+02 0.342E+02 -.182E+02 0.113E-02 0.304E-02 -.626E-02 -.259E+02 -.199E+03 -.109E+03 0.370E+02 0.233E+03 0.127E+03 -.112E+02 -.342E+02 -.182E+02 0.113E-02 -.304E-02 -.626E-02 0.259E+02 -.199E+03 0.109E+03 -.370E+02 0.233E+03 -.127E+03 0.112E+02 -.342E+02 0.182E+02 -.113E-02 -.304E-02 0.626E-02 0.383E+02 0.110E+01 -.213E+03 -.497E+02 0.817E+00 0.251E+03 0.114E+02 -.191E+01 -.380E+02 -.970E-03 -.533E-04 0.765E-02 -.383E+02 0.110E+01 0.213E+03 0.497E+02 0.817E+00 -.251E+03 -.114E+02 -.191E+01 0.380E+02 0.969E-03 -.533E-04 -.765E-02 -.383E+02 -.110E+01 0.213E+03 0.497E+02 -.817E+00 -.251E+03 -.114E+02 0.191E+01 0.380E+02 0.970E-03 0.533E-04 -.765E-02 0.383E+02 -.110E+01 -.213E+03 -.497E+02 -.817E+00 0.251E+03 0.114E+02 0.191E+01 -.380E+02 -.969E-03 0.533E-04 0.765E-02 -.251E+03 -.475E+02 -.861E+01 0.292E+03 0.537E+02 0.118E+02 -.407E+02 -.620E+01 -.318E+01 0.198E-02 0.113E-02 -.260E-02 0.251E+03 -.475E+02 0.861E+01 -.292E+03 0.537E+02 -.118E+02 0.407E+02 -.620E+01 0.318E+01 -.198E-02 0.113E-02 0.260E-02 0.251E+03 0.475E+02 0.861E+01 -.292E+03 -.537E+02 -.118E+02 0.407E+02 0.620E+01 0.318E+01 -.198E-02 -.113E-02 0.260E-02 -.251E+03 0.475E+02 -.861E+01 0.292E+03 -.537E+02 0.118E+02 -.407E+02 0.620E+01 -.318E+01 0.198E-02 -.113E-02 -.260E-02 -.266E+03 0.182E+02 0.287E+01 0.312E+03 -.189E+02 -.242E+01 -.467E+02 0.786E+00 -.455E+00 -.144E-02 -.329E-02 -.240E-04 0.266E+03 0.182E+02 -.287E+01 -.312E+03 -.189E+02 0.242E+01 0.467E+02 0.786E+00 0.455E+00 0.144E-02 -.329E-02 0.244E-04 0.266E+03 -.182E+02 -.287E+01 -.312E+03 0.189E+02 0.242E+01 0.467E+02 -.786E+00 0.455E+00 0.144E-02 0.329E-02 0.240E-04 -.266E+03 -.182E+02 0.287E+01 0.312E+03 0.189E+02 -.242E+01 -.467E+02 -.786E+00 -.455E+00 -.144E-02 0.329E-02 -.244E-04 0.325E+01 0.992E-05 -.115E+03 -.154E+02 -.888E-11 0.809E+02 0.121E+02 0.000E+00 0.343E+02 -.934E-02 0.457E-06 0.575E-02 -.325E+01 -.992E-05 0.115E+03 0.154E+02 0.880E-11 -.809E+02 -.121E+02 0.000E+00 -.343E+02 0.934E-02 -.457E-06 -.575E-02 0.388E+01 0.519E-05 -.118E+03 -.997E+01 0.254E-11 0.858E+02 0.610E+01 0.000E+00 0.327E+02 0.387E-03 0.159E-06 -.563E-02 -.388E+01 -.519E-05 0.118E+03 0.997E+01 -.242E-11 -.858E+02 -.610E+01 0.000E+00 -.327E+02 -.387E-03 -.159E-06 0.563E-02 0.215E+02 0.564E+02 0.128E+01 -.247E+02 -.244E+02 -.124E+02 0.328E+01 -.320E+02 0.112E+02 0.414E-03 -.388E-02 -.696E-03 -.215E+02 0.564E+02 -.128E+01 0.247E+02 -.244E+02 0.124E+02 -.328E+01 -.320E+02 -.112E+02 -.414E-03 -.388E-02 0.695E-03 -.215E+02 -.564E+02 -.128E+01 0.247E+02 0.244E+02 0.124E+02 -.328E+01 0.320E+02 -.112E+02 -.414E-03 0.388E-02 0.696E-03 0.215E+02 -.564E+02 0.128E+01 -.247E+02 0.244E+02 -.124E+02 0.328E+01 0.320E+02 0.112E+02 0.414E-03 0.388E-02 -.695E-03 0.162E+02 -.104E+03 0.159E+03 -.504E+02 0.962E+02 -.178E+03 0.341E+02 0.802E+01 0.193E+02 -.148E-02 -.438E-02 -.203E-02 -.162E+02 -.104E+03 -.159E+03 0.504E+02 0.962E+02 0.178E+03 -.341E+02 0.802E+01 -.193E+02 0.148E-02 -.438E-02 0.203E-02 -.162E+02 0.104E+03 -.159E+03 0.504E+02 -.962E+02 0.178E+03 -.341E+02 -.802E+01 -.193E+02 0.148E-02 0.438E-02 0.203E-02 0.162E+02 0.104E+03 0.159E+03 -.504E+02 -.962E+02 -.178E+03 0.341E+02 -.802E+01 0.193E+02 -.148E-02 0.438E-02 -.203E-02 0.225E+02 0.146E+03 0.276E+02 -.567E+02 -.138E+03 -.148E+02 0.342E+02 -.776E+01 -.127E+02 0.105E-01 0.662E-02 -.161E-01 -.225E+02 0.146E+03 -.276E+02 0.567E+02 -.138E+03 0.148E+02 -.342E+02 -.776E+01 0.127E+02 -.105E-01 0.662E-02 0.161E-01 -.225E+02 -.146E+03 -.276E+02 0.567E+02 0.138E+03 0.148E+02 -.342E+02 0.776E+01 0.127E+02 -.105E-01 -.662E-02 0.161E-01 0.225E+02 -.146E+03 0.276E+02 -.567E+02 0.138E+03 -.148E+02 0.342E+02 0.776E+01 -.127E+02 0.105E-01 -.662E-02 -.161E-01 -.188E+02 0.365E+02 -.287E+02 0.397E+02 -.144E+02 0.411E+02 -.208E+02 -.222E+02 -.123E+02 -.118E-02 -.585E-02 0.628E-02 0.188E+02 0.365E+02 0.287E+02 -.397E+02 -.144E+02 -.411E+02 0.208E+02 -.222E+02 0.123E+02 0.118E-02 -.585E-02 -.628E-02 0.188E+02 -.365E+02 0.287E+02 -.397E+02 0.144E+02 -.411E+02 0.208E+02 0.222E+02 0.123E+02 0.118E-02 0.585E-02 -.628E-02 -.188E+02 -.365E+02 -.287E+02 0.397E+02 0.144E+02 0.411E+02 -.208E+02 0.222E+02 -.123E+02 -.118E-02 0.585E-02 0.628E-02 0.300E+02 0.129E-04 -.526E+02 -.586E+02 -.143E-11 0.298E+02 0.286E+02 0.000E+00 0.227E+02 0.171E-02 0.105E-06 -.434E-03 -.300E+02 -.129E-04 0.526E+02 0.586E+02 0.148E-11 -.298E+02 -.286E+02 0.000E+00 -.227E+02 -.171E-02 -.105E-06 0.434E-03 -.698E+02 0.546E-05 -.409E+02 0.776E+02 -.503E-12 0.429E+02 -.783E+01 0.000E+00 -.192E+01 0.683E-04 0.331E-07 0.837E-03 0.698E+02 -.546E-05 0.409E+02 -.776E+02 0.500E-12 -.429E+02 0.783E+01 0.000E+00 0.192E+01 -.683E-04 -.331E-07 -.837E-03 0.377E+02 0.542E-06 -.874E+02 -.423E+02 -.188E-11 0.946E+02 0.458E+01 0.000E+00 -.715E+01 -.316E-03 0.653E-07 0.730E-03 -.377E+02 -.542E-06 0.874E+02 0.423E+02 0.187E-11 -.946E+02 -.458E+01 0.000E+00 0.715E+01 0.316E-03 -.653E-07 -.730E-03 -.549E+02 0.643E-05 -.382E+02 0.618E+02 0.158E-12 0.407E+02 -.696E+01 0.000E+00 -.249E+01 0.268E-03 0.251E-07 -.321E-03 0.549E+02 -.643E-05 0.382E+02 -.618E+02 -.151E-12 -.407E+02 0.696E+01 0.000E+00 0.249E+01 -.268E-03 -.251E-07 0.321E-03 0.455E+02 -.132E-06 -.927E+02 -.504E+02 0.564E-13 0.996E+02 0.491E+01 0.000E+00 -.687E+01 -.375E-04 0.175E-07 -.131E-03 -.455E+02 0.132E-06 0.927E+02 0.504E+02 -.644E-13 -.996E+02 -.491E+01 0.000E+00 0.687E+01 0.375E-04 -.175E-07 0.131E-03 -.359E+02 0.276E+02 -.486E+02 0.403E+02 -.295E+02 0.538E+02 -.436E+01 0.190E+01 -.513E+01 -.296E-03 -.214E-03 -.514E-03 0.359E+02 0.276E+02 0.486E+02 -.403E+02 -.295E+02 -.538E+02 0.436E+01 0.190E+01 0.513E+01 0.296E-03 -.214E-03 0.514E-03 0.359E+02 -.276E+02 0.486E+02 -.403E+02 0.295E+02 -.538E+02 0.436E+01 -.190E+01 0.513E+01 0.296E-03 0.214E-03 0.514E-03 -.359E+02 -.276E+02 -.486E+02 0.403E+02 0.295E+02 0.538E+02 -.436E+01 -.190E+01 -.513E+01 -.296E-03 0.214E-03 -.514E-03 0.425E+02 0.664E+02 0.175E+02 -.470E+02 -.725E+02 -.191E+02 0.450E+01 0.613E+01 0.158E+01 -.380E-03 -.299E-03 -.328E-03 -.425E+02 0.664E+02 -.175E+02 0.470E+02 -.725E+02 0.191E+02 -.450E+01 0.613E+01 -.158E+01 0.380E-03 -.299E-03 0.328E-03 -.425E+02 -.664E+02 -.175E+02 0.470E+02 0.725E+02 0.191E+02 -.450E+01 -.613E+01 -.158E+01 0.380E-03 0.299E-03 0.328E-03 0.425E+02 -.664E+02 0.175E+02 -.470E+02 0.725E+02 -.191E+02 0.450E+01 -.613E+01 0.158E+01 -.380E-03 0.299E-03 -.328E-03 -.629E+02 -.200E+02 0.451E+02 0.700E+02 0.199E+02 -.485E+02 -.703E+01 0.141E+00 0.336E+01 -.125E-03 -.189E-03 -.622E-04 0.629E+02 -.200E+02 -.451E+02 -.700E+02 0.199E+02 0.485E+02 0.703E+01 0.141E+00 -.336E+01 0.125E-03 -.189E-03 0.622E-04 0.629E+02 0.200E+02 -.451E+02 -.700E+02 -.199E+02 0.485E+02 0.703E+01 -.141E+00 -.336E+01 0.125E-03 0.189E-03 0.622E-04 -.629E+02 0.200E+02 0.451E+02 0.700E+02 -.199E+02 -.485E+02 -.703E+01 -.141E+00 0.336E+01 -.125E-03 0.189E-03 -.622E-04 -.165E+02 -.461E+02 -.232E+02 0.175E+02 0.497E+02 0.300E+02 -.973E+00 -.364E+01 -.690E+01 -.141E-03 0.122E-03 0.758E-03 0.165E+02 -.461E+02 0.232E+02 -.175E+02 0.497E+02 -.300E+02 0.973E+00 -.364E+01 0.690E+01 0.141E-03 0.122E-03 -.758E-03 0.165E+02 0.461E+02 0.232E+02 -.175E+02 -.497E+02 -.300E+02 0.973E+00 0.364E+01 0.690E+01 0.141E-03 -.122E-03 -.758E-03 -.165E+02 0.461E+02 -.232E+02 0.175E+02 -.497E+02 0.300E+02 -.973E+00 0.364E+01 -.690E+01 -.141E-03 -.122E-03 0.758E-03 -.339E+02 0.157E+02 0.592E+02 0.372E+02 -.131E+02 -.662E+02 -.319E+01 -.258E+01 0.698E+01 -.557E-03 -.837E-03 0.656E-03 0.339E+02 0.157E+02 -.592E+02 -.372E+02 -.131E+02 0.662E+02 0.319E+01 -.258E+01 -.698E+01 0.557E-03 -.837E-03 -.657E-03 0.339E+02 -.157E+02 -.592E+02 -.372E+02 0.131E+02 0.662E+02 0.319E+01 0.258E+01 -.698E+01 0.557E-03 0.837E-03 -.656E-03 -.339E+02 -.157E+02 0.592E+02 0.372E+02 0.131E+02 -.662E+02 -.319E+01 0.258E+01 0.698E+01 -.557E-03 0.837E-03 0.657E-03 -.444E+02 0.663E+02 -.141E+02 0.492E+02 -.721E+02 0.172E+02 -.476E+01 0.574E+01 -.315E+01 0.613E-04 -.273E-03 -.130E-02 0.444E+02 0.663E+02 0.141E+02 -.492E+02 -.721E+02 -.172E+02 0.476E+01 0.574E+01 0.315E+01 -.612E-04 -.273E-03 0.130E-02 0.444E+02 -.663E+02 0.141E+02 -.492E+02 0.721E+02 -.172E+02 0.476E+01 -.574E+01 0.315E+01 -.613E-04 0.273E-03 0.130E-02 -.444E+02 -.663E+02 -.141E+02 0.492E+02 0.721E+02 0.172E+02 -.476E+01 -.574E+01 -.315E+01 0.612E-04 0.273E-03 -.130E-02 -.966E+00 0.805E+02 -.519E+01 0.150E+01 -.881E+02 0.487E+01 -.555E+00 0.765E+01 0.317E+00 -.320E-03 -.369E-03 0.596E-03 0.966E+00 0.805E+02 0.519E+01 -.150E+01 -.881E+02 -.487E+01 0.555E+00 0.765E+01 -.317E+00 0.320E-03 -.369E-03 -.596E-03 0.966E+00 -.805E+02 0.519E+01 -.150E+01 0.881E+02 -.487E+01 0.555E+00 -.765E+01 -.317E+00 0.320E-03 0.369E-03 -.596E-03 -.966E+00 -.805E+02 -.519E+01 0.150E+01 0.881E+02 0.487E+01 -.555E+00 -.765E+01 0.317E+00 -.320E-03 0.369E-03 0.596E-03 0.430E+02 -.104E+02 0.221E+02 -.495E+02 0.121E+02 -.261E+02 0.647E+01 -.170E+01 0.398E+01 -.261E-03 -.405E-03 0.648E-03 -.430E+02 -.104E+02 -.221E+02 0.495E+02 0.121E+02 0.261E+02 -.647E+01 -.170E+01 -.398E+01 0.260E-03 -.405E-03 -.648E-03 -.430E+02 0.104E+02 -.221E+02 0.495E+02 -.121E+02 0.261E+02 -.647E+01 0.170E+01 -.398E+01 0.261E-03 0.405E-03 -.648E-03 0.430E+02 0.104E+02 0.221E+02 -.495E+02 -.121E+02 -.261E+02 0.647E+01 0.170E+01 0.398E+01 -.260E-03 0.405E-03 0.648E-03 -.590E+02 0.433E-05 0.178E+02 0.659E+02 -.343E-12 -.204E+02 -.692E+01 0.000E+00 0.263E+01 -.318E-03 0.691E-08 -.912E-04 0.590E+02 -.433E-05 -.178E+02 -.659E+02 0.341E-12 0.204E+02 0.692E+01 0.000E+00 -.263E+01 0.318E-03 -.691E-08 0.912E-04 0.124E+02 0.139E-05 -.803E+02 -.128E+02 -.493E-12 0.885E+02 0.346E+00 0.000E+00 -.812E+01 0.696E-04 0.184E-07 -.642E-03 -.124E+02 -.139E-05 0.803E+02 0.128E+02 0.485E-12 -.885E+02 -.346E+00 0.000E+00 0.812E+01 -.696E-04 -.184E-07 0.642E-03 ----------------------------------------------------------------------------------------------- -.613E-10 -.291E-11 -.502E-11 0.215E-12 -.627E-12 -.568E-13 -.133E-13 0.888E-15 -.107E-13 0.207E-11 -.125E-10 0.144E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35745 0.00000 3.86891 0.005630 0.000000 -0.006449 5.49227 0.00000 5.51627 -0.005630 0.000000 0.006449 2.98097 0.00000 8.96661 0.000253 0.000000 -0.021681 15.86876 0.00000 0.41856 -0.000253 0.000000 0.021681 22.82797 4.92898 7.87201 0.002118 -0.000039 -0.002640 15.72088 4.92898 1.43189 -0.002118 -0.000039 0.002640 5.87132 3.08557 1.47253 -0.002118 0.000039 0.002640 12.97841 3.08557 7.91265 0.002118 0.000039 -0.002640 9.42486 0.00000 4.69259 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50008 4.00728 4.71291 0.000000 0.000000 -0.000000 14.34965 4.00728 4.67227 0.000000 0.000000 -0.000000 19.50550 3.99305 2.20976 -0.007518 0.003940 -0.009958 19.04335 3.99305 7.09414 0.007518 0.003940 0.009958 9.19379 4.02150 7.13478 0.007518 -0.003940 0.009958 9.65594 4.02150 2.25040 -0.007518 -0.003940 -0.009958 21.14991 5.30315 4.82090 0.041200 0.034190 -0.014649 17.39895 5.30315 4.48300 -0.041200 0.034190 0.014649 7.54938 2.71140 4.52364 -0.041200 -0.034190 0.014649 11.30034 2.71140 4.86154 0.041200 -0.034190 -0.014649 16.91432 2.72938 9.24598 -0.041981 0.036190 0.031117 21.63453 2.72938 0.05791 0.041981 0.036190 -0.031117 11.78497 5.28517 0.09855 0.041981 -0.036190 -0.031117 7.06476 5.28517 9.28662 -0.041981 -0.036190 0.031117 3.75666 0.00000 2.72734 0.000211 0.000000 -0.003144 15.09307 0.00000 6.65784 -0.000211 0.000000 0.003144 2.17255 0.00000 5.96673 -0.012223 0.000000 -0.001787 16.67718 0.00000 3.41845 0.012223 0.000000 0.001787 23.19050 6.24279 1.14746 0.013414 0.004347 0.008514 15.35835 6.24279 8.15644 -0.013414 0.004347 -0.008514 5.50879 1.77176 8.19708 -0.013414 -0.004347 -0.008514 13.34094 1.77176 1.18810 0.013414 -0.004347 0.008514 20.30760 3.83862 8.65524 -0.020333 0.024751 -0.000120 18.24126 3.83862 0.64866 0.020333 0.024751 0.000120 8.39170 4.17593 0.68930 0.020333 -0.024751 0.000120 10.45803 4.17593 8.69588 -0.020333 -0.024751 -0.000120 20.71195 4.16850 3.96534 -0.008207 0.011812 0.011868 17.83690 4.16850 5.33856 0.008207 0.011812 -0.011868 7.98734 3.84605 5.37920 0.008207 -0.011812 -0.011868 10.86239 3.84605 4.00598 -0.008207 -0.011812 0.011868 20.58154 5.16333 6.17340 0.018520 0.008595 -0.041841 17.96732 5.16333 3.13050 -0.018520 0.008595 0.041841 8.11775 2.85122 3.17114 -0.018520 -0.008595 0.041841 10.73197 2.85122 6.21404 0.018520 -0.008595 -0.041841 20.71569 6.59810 4.19294 -0.011792 -0.025473 0.014930 17.83316 6.59810 5.11096 0.011792 -0.025473 -0.014930 7.98360 1.41645 5.15160 0.011792 0.025473 -0.014930 10.86613 1.41645 4.23358 -0.011792 0.025473 0.014930 20.27628 1.43288 8.99349 -0.030928 -0.078908 -0.024358 18.27258 1.43288 0.31040 0.030928 -0.078908 0.024358 8.42301 6.58167 0.35104 0.030928 0.078908 0.024358 10.42672 6.58167 9.03413 -0.030928 0.078908 -0.024358 21.11923 2.96021 1.44701 -0.015956 0.007862 0.030075 17.42962 2.96021 7.85689 0.015956 0.007862 -0.030075 7.58006 5.05434 7.89753 0.015956 -0.007862 -0.030075 11.26967 5.05434 1.48765 -0.015956 -0.007862 0.030075 22.63741 5.35973 4.90255 -0.039904 -0.016668 0.008329 15.91144 5.35973 4.40135 0.039904 -0.016668 -0.008329 6.06188 2.65482 4.44199 0.039904 0.016668 -0.008329 12.78785 2.65482 4.94319 -0.039904 0.016668 0.008329 3.40847 2.69862 0.14893 0.002932 0.011318 0.025385 15.44126 2.69862 9.23624 -0.002932 0.011318 -0.025385 25.29082 5.31593 9.19560 -0.002932 -0.011318 -0.025385 13.25803 5.31593 0.10829 0.002932 -0.011318 0.025385 0.60647 0.00000 2.00145 -0.032302 -0.000000 -0.050383 18.24326 0.00000 7.38373 0.032302 0.000000 0.050383 9.97581 0.00000 6.64926 0.021046 0.000000 0.000161 8.87392 0.00000 2.73591 -0.021046 0.000000 -0.000161 3.64270 2.74280 6.11652 0.013152 -0.005836 0.014062 15.20703 2.74280 3.26866 -0.013152 -0.005836 -0.014062 25.05659 5.27175 3.22802 -0.013152 0.005836 -0.014062 13.49226 5.27175 6.07588 0.013152 0.005836 0.014062 20.22141 5.82467 1.57385 -0.048748 0.018471 0.004701 18.32744 5.82467 7.73004 0.048748 0.018471 -0.004701 8.47788 2.18988 7.77068 0.048748 -0.018471 -0.004701 10.37185 2.18988 1.61449 -0.048748 -0.018471 0.004701 19.81615 2.38021 6.04451 0.002051 -0.012281 0.001263 18.73270 2.38021 3.25939 -0.002051 -0.012281 -0.001263 8.88314 5.63434 3.30003 -0.002051 0.012281 -0.001263 9.96659 5.63434 6.08515 0.002051 0.012281 0.001263 3.58472 3.00803 3.19281 0.018979 -0.011231 0.024916 15.26501 3.00803 6.19237 -0.018979 -0.011231 -0.024916 25.11457 5.00652 6.15173 -0.018979 0.011231 -0.024916 13.43429 5.00652 3.15217 0.018979 0.011231 0.024916 12.32670 0.00000 7.80585 -0.010617 0.000000 0.001814 6.52302 0.00000 1.57933 0.010617 0.000000 -0.001814 1.55534 0.00000 2.25369 0.014532 0.000000 0.018451 17.29439 0.00000 7.13149 -0.014532 0.000000 -0.018451 0.09647 0.00000 2.82641 -0.038689 0.000000 0.030457 18.75326 0.00000 6.55877 0.038689 -0.000000 -0.030457 10.91047 0.00000 7.00052 0.007639 0.000000 0.006542 7.93926 0.00000 2.38466 -0.007639 -0.000000 -0.006542 9.41546 0.00000 7.44311 -0.015207 -0.000000 0.008264 9.43427 0.00000 1.94207 0.015207 0.000000 -0.008264 4.26536 2.44730 6.85183 -0.009692 0.001406 -0.010649 14.58437 2.44730 2.53335 0.009692 0.001406 0.010649 24.43394 5.56725 2.49271 0.009692 -0.001406 0.010649 14.11492 5.56725 6.81119 -0.009692 -0.001406 -0.010649 3.08199 1.95182 5.92389 -0.016954 -0.001960 -0.002684 15.76774 1.95182 3.46128 0.016954 -0.001960 0.002684 25.61730 6.06273 3.42064 0.016954 0.001960 0.002684 12.93155 6.06273 5.88325 -0.016954 0.001960 -0.002684 21.12437 5.81073 1.16942 0.022947 -0.025347 -0.020581 17.42449 5.81073 8.13448 -0.022947 -0.025347 0.020581 7.57492 2.20382 8.17512 -0.022947 0.025347 0.020581 11.27480 2.20382 1.21006 0.022947 0.025347 -0.020581 20.36621 6.27980 2.43888 0.014677 -0.021891 -0.015485 18.18265 6.27980 6.86502 -0.014677 -0.021891 0.015485 8.33308 1.73475 6.90566 -0.014677 0.021891 0.015485 10.51664 1.73475 2.47952 0.014677 0.021891 -0.015485 20.22379 2.68332 5.20217 0.027026 -0.018432 0.018346 18.32506 2.68332 4.10173 -0.027026 -0.018432 -0.018346 8.47550 5.33123 4.14237 -0.027026 0.018432 -0.018346 10.37423 5.33123 5.24281 0.027026 0.018432 0.018346 20.41025 1.69019 6.41208 -0.005384 0.001774 -0.021813 18.13860 1.69019 2.89182 0.005384 0.001774 0.021813 8.28904 6.32436 2.93246 0.005384 -0.001774 0.021813 10.56069 6.32436 6.45272 -0.005384 -0.001774 -0.021813 3.64861 2.02103 3.14627 0.005852 -0.001517 0.005556 15.20112 2.02103 6.23891 -0.005852 -0.001517 -0.005556 25.05068 5.99352 6.19827 -0.005852 0.001517 -0.005556 13.49817 5.99352 3.10563 0.005852 0.001517 0.005556 22.45769 3.21182 2.60314 -0.018023 0.008463 -0.000563 16.09116 3.21182 6.70076 0.018023 0.008463 0.000563 6.24160 4.80273 6.74140 0.018023 -0.008463 0.000563 12.60813 4.80273 2.64378 -0.018023 -0.008463 -0.000563 13.26757 0.00000 7.48252 -0.011454 0.000000 0.021442 5.58216 0.00000 1.90266 0.011454 0.000000 -0.021442 12.31620 0.00000 8.78683 -0.018428 0.000000 0.026373 6.53353 0.00000 0.59835 0.018428 0.000000 -0.026373 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2993875226 eV energy without entropy= -689.2993875226 energy(sigma->0) = -689.29938752 d Force = 0.1921231E-02[-0.119E-03, 0.396E-02] d Energy = 0.2107681E-02-0.186E-03 d Force =-0.2698487E+01[-0.270E+01,-0.270E+01] d Ewald =-0.2415536E+01-0.283E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8320190E-03 (-0.8047921E-01) number of electron 560.0000039 magnetization augmentation part 35.1228993 magnetization free energy = -0.676719139116E+03 energy without entropy= -0.676719139116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1579456E-02 (-0.1879461E-02) number of electron 560.0000039 magnetization augmentation part 35.1264068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9456 0.9456 free energy = -0.676720718572E+03 energy without entropy= -0.676720718572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1025481E-03 (-0.3559076E-04) number of electron 560.0000039 magnetization augmentation part 35.1270809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5407 1.0475 2.0338 free energy = -0.676720616024E+03 energy without entropy= -0.676720616024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1796981E-04 (-0.2983108E-04) number of electron 560.0000039 magnetization augmentation part 35.1268743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4047 2.2940 0.9600 0.9600 free energy = -0.676720598054E+03 energy without entropy= -0.676720598054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1278117E-05 (-0.5006551E-05) number of electron 560.0000039 magnetization augmentation part 35.1268743 magnetization free energy = -0.676720599332E+03 energy without entropy= -0.676720599332E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3813 2 -35.3813 3 -34.8662 4 -34.8662 5 -34.8175 6 -34.8175 7 -34.8175 8 -34.8175 9 -39.0061 10 -38.7733 11 -38.9068 12 -38.9068 13 -38.8628 14 -38.8628 15 -38.8628 16 -38.8628 17 -95.1148 18 -95.1148 19 -95.1148 20 -95.1148 21 -94.6178 22 -94.6178 23 -94.6178 24 -94.6178 25 -93.8097 26 -93.8097 27 -93.4767 28 -93.4767 29 -93.1342 30 -93.1342 31 -93.1342 32 -93.1342 33 -74.2203 34 -74.2203 35 -74.2203 36 -74.2203 37 -74.6719 38 -74.6719 39 -74.6719 40 -74.6719 41 -74.5647 42 -74.5647 43 -74.5647 44 -74.5647 45 -74.8044 46 -74.8044 47 -74.8044 48 -74.8044 49 -74.2421 50 -74.2421 51 -74.2421 52 -74.2421 53 -74.3217 54 -74.3217 55 -74.3217 56 -74.3217 57 -74.6886 58 -74.6886 59 -74.6886 60 -74.6886 61 -73.9682 62 -73.9682 63 -73.9682 64 -73.9682 65 -74.9771 66 -74.9771 67 -74.8146 68 -74.8146 69 -75.0678 70 -75.0678 71 -75.0678 72 -75.0678 73 -74.6633 74 -74.6633 75 -74.6633 76 -74.6633 77 -75.1431 78 -75.1431 79 -75.1431 80 -75.1431 81 -74.9407 82 -74.9407 83 -74.9407 84 -74.9407 85 -75.0466 86 -75.0466 87 -38.5103 88 -38.5103 89 -38.9425 90 -38.9425 91 -37.9780 92 -37.9780 93 -38.8642 94 -38.8642 95 -38.1528 96 -38.1528 97 -38.1528 98 -38.1528 99 -38.6208 100 -38.6209 101 -38.6208 102 -38.6209 103 -38.0242 104 -38.0242 105 -38.0242 106 -38.0242 107 -38.3175 108 -38.3175 109 -38.3175 110 -38.3175 111 -38.7045 112 -38.7045 113 -38.7045 114 -38.7045 115 -38.6986 116 -38.6986 117 -38.6986 118 -38.6986 119 -38.4427 120 -38.4427 121 -38.4427 122 -38.4427 123 -38.1832 124 -38.1832 125 -38.1832 126 -38.1832 127 -38.5014 128 -38.5014 129 -38.7277 130 -38.7277 E-fermi : -0.0582 XC(G=0): -8.6400 alpha+bet : -7.8866 Fermi energy: -0.0582087031 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1029 2.00000 2 -28.1029 2.00000 3 -27.6124 2.00000 4 -27.6122 2.00000 5 -27.5570 2.00000 6 -27.5568 2.00000 7 -27.5503 2.00000 8 -27.5502 2.00000 9 -23.5646 2.00000 10 -23.5546 2.00000 11 -23.4903 2.00000 12 -23.4868 2.00000 13 -23.0584 2.00000 14 -23.0533 2.00000 15 -23.0020 2.00000 16 -22.9974 2.00000 17 -19.9498 2.00000 18 -19.9310 2.00000 19 -19.8647 2.00000 20 -19.8519 2.00000 21 -19.8007 2.00000 22 -19.7979 2.00000 23 -19.7873 2.00000 24 -19.7545 2.00000 25 -19.6793 2.00000 26 -19.6770 2.00000 27 -19.6586 2.00000 28 -19.6414 2.00000 29 -19.6323 2.00000 30 -19.6216 2.00000 31 -19.5812 2.00000 32 -19.5802 2.00000 33 -19.5641 2.00000 34 -19.5601 2.00000 35 -19.5380 2.00000 36 -19.4957 2.00000 37 -19.3700 2.00000 38 -19.3522 2.00000 39 -19.3346 2.00000 40 -19.3139 2.00000 41 -19.3122 2.00000 42 -19.3033 2.00000 43 -19.2513 2.00000 44 -19.2450 2.00000 45 -19.2351 2.00000 46 -19.2239 2.00000 47 -19.1976 2.00000 48 -19.1893 2.00000 49 -19.1454 2.00000 50 -19.1286 2.00000 51 -18.9113 2.00000 52 -18.8683 2.00000 53 -18.8536 2.00000 54 -18.8388 2.00000 55 -18.8232 2.00000 56 -18.8061 2.00000 57 -18.7899 2.00000 58 -18.7891 2.00000 59 -18.7505 2.00000 60 -18.7380 2.00000 61 -18.6977 2.00000 62 -18.6819 2.00000 63 -13.4861 2.00000 64 -13.4849 2.00000 65 -13.0827 2.00000 66 -13.0808 2.00000 67 -12.9076 2.00000 68 -12.9046 2.00000 69 -12.7673 2.00000 70 -12.7647 2.00000 71 -11.6219 2.00000 72 -11.6215 2.00000 73 -11.6037 2.00000 74 -11.6014 2.00000 75 -11.5681 2.00000 76 -11.5680 2.00000 77 -11.1712 2.00000 78 -11.1629 2.00000 79 -11.1513 2.00000 80 -11.1428 2.00000 81 -11.1303 2.00000 82 -11.1280 2.00000 83 -11.1216 2.00000 84 -11.1108 2.00000 85 -11.1009 2.00000 86 -11.0955 2.00000 87 -11.0779 2.00000 88 -11.0745 2.00000 89 -11.0517 2.00000 90 -11.0488 2.00000 91 -11.0487 2.00000 92 -11.0467 2.00000 93 -11.0369 2.00000 94 -11.0358 2.00000 95 -9.5921 2.00000 96 -9.4068 2.00000 97 -9.3558 2.00000 98 -9.1814 2.00000 99 -8.9855 2.00000 100 -8.7499 2.00000 101 -8.7455 2.00000 102 -8.6228 2.00000 103 -8.0911 2.00000 104 -8.0112 2.00000 105 -7.7850 2.00000 106 -7.7762 2.00000 107 -7.7565 2.00000 108 -7.7500 2.00000 109 -7.6792 2.00000 110 -7.6634 2.00000 111 -7.5551 2.00000 112 -7.5548 2.00000 113 -7.5220 2.00000 114 -7.4943 2.00000 115 -7.4828 2.00000 116 -7.4559 2.00000 117 -7.4318 2.00000 118 -7.4165 2.00000 119 -7.3967 2.00000 120 -7.2839 2.00000 121 -7.2826 2.00000 122 -7.2415 2.00000 123 -7.1590 2.00000 124 -7.1276 2.00000 125 -7.0663 2.00000 126 -7.0180 2.00000 127 -6.9906 2.00000 128 -6.8375 2.00000 129 -6.8371 2.00000 130 -6.7332 2.00000 131 -6.6924 2.00000 132 -6.6797 2.00000 133 -6.6695 2.00000 134 -6.6144 2.00000 135 -6.5716 2.00000 136 -6.5584 2.00000 137 -6.4159 2.00000 138 -6.3567 2.00000 139 -6.2760 2.00000 140 -6.2627 2.00000 141 -6.2391 2.00000 142 -6.1214 2.00000 143 -6.1168 2.00000 144 -6.1094 2.00000 145 -5.9067 2.00000 146 -5.8970 2.00000 147 -5.7237 2.00000 148 -5.6850 2.00000 149 -5.4426 2.00000 150 -5.3955 2.00000 151 -5.2469 2.00000 152 -5.2184 2.00000 153 -5.0292 2.00000 154 -4.9493 2.00000 155 -4.9420 2.00000 156 -4.8038 2.00000 157 -4.7895 2.00000 158 -4.7524 2.00000 159 -4.6560 2.00000 160 -4.6395 2.00000 161 -4.6097 2.00000 162 -4.5524 2.00000 163 -4.5192 2.00000 164 -4.4879 2.00000 165 -4.3594 2.00000 166 -4.3503 2.00000 167 -4.1642 2.00000 168 -4.1438 2.00000 169 -3.9113 2.00000 170 -3.8050 2.00000 171 -3.7998 2.00000 172 -3.7826 2.00000 173 -3.7031 2.00000 174 -3.6748 2.00000 175 -3.6152 2.00000 176 -3.5740 2.00000 177 -3.4972 2.00000 178 -3.4630 2.00000 179 -3.4599 2.00000 180 -3.3945 2.00000 181 -3.3335 2.00000 182 -3.2855 2.00000 183 -3.2698 2.00000 184 -3.2479 2.00000 185 -3.2320 2.00000 186 -3.2294 2.00000 187 -3.1846 2.00000 188 -3.1741 2.00000 189 -3.1064 2.00000 190 -3.1010 2.00000 191 -3.0987 2.00000 192 -3.0211 2.00000 193 -2.9575 2.00000 194 -2.9554 2.00000 195 -2.8893 2.00000 196 -2.8587 2.00000 197 -2.8400 2.00000 198 -2.8213 2.00000 199 -2.7812 2.00000 200 -2.7423 2.00000 201 -2.7406 2.00000 202 -2.7169 2.00000 203 -2.5628 2.00000 204 -2.5222 2.00000 205 -2.5216 2.00000 206 -2.4863 2.00000 207 -2.4858 2.00000 208 -2.4722 2.00000 209 -2.3820 2.00000 210 -2.3499 2.00000 211 -2.3333 2.00000 212 -2.3225 2.00000 213 -2.2858 2.00000 214 -2.2653 2.00000 215 -2.2480 2.00000 216 -2.2146 2.00000 217 -2.1610 2.00000 218 -2.1271 2.00000 219 -2.0115 2.00000 220 -1.9697 2.00000 221 -1.9358 2.00000 222 -1.9212 2.00000 223 -1.8381 2.00000 224 -1.8271 2.00000 225 -1.8013 2.00000 226 -1.7985 2.00000 227 -1.7655 2.00000 228 -1.6727 2.00000 229 -1.6475 2.00000 230 -1.6461 2.00000 231 -1.6008 2.00000 232 -1.5803 2.00000 233 -1.5583 2.00000 234 -1.5530 2.00000 235 -1.4312 2.00000 236 -1.4182 2.00000 237 -1.3903 2.00000 238 -1.3620 2.00000 239 -1.3458 2.00000 240 -1.3443 2.00000 241 -1.3083 2.00000 242 -1.3052 2.00000 243 -1.2945 2.00000 244 -1.2807 2.00000 245 -1.2486 2.00000 246 -1.2236 2.00000 247 -1.2034 2.00000 248 -1.1961 2.00000 249 -1.1574 2.00000 250 -1.1475 2.00000 251 -1.1131 2.00000 252 -1.0759 2.00000 253 -1.0693 2.00000 254 -1.0578 2.00000 255 -1.0374 2.00000 256 -0.9912 2.00000 257 -0.9820 2.00000 258 -0.9437 2.00000 259 -0.9199 2.00000 260 -0.9101 2.00000 261 -0.9008 2.00000 262 -0.8929 2.00000 263 -0.8822 2.00000 264 -0.8722 2.00000 265 -0.8542 2.00000 266 -0.8380 2.00000 267 -0.7844 2.00000 268 -0.7410 2.00000 269 -0.7080 2.00000 270 -0.6705 2.00000 271 -0.6548 2.00000 272 -0.6432 2.00000 273 -0.6255 2.00000 274 -0.6143 2.00000 275 -0.5808 2.00000 276 -0.5603 2.00000 277 -0.4768 2.00000 278 -0.4739 2.00000 279 -0.3765 2.00000 280 -0.3379 2.00000 281 4.6469 0.00000 282 5.7724 0.00000 283 5.9291 0.00000 284 6.3747 0.00000 285 6.3779 0.00000 286 6.5417 0.00000 287 6.5438 0.00000 288 6.6693 0.00000 289 6.8342 0.00000 290 6.8818 0.00000 291 7.1046 0.00000 292 7.1327 0.00000 293 7.1760 0.00000 294 7.2352 0.00000 295 7.2739 0.00000 296 7.3308 0.00000 297 7.3453 0.00000 298 7.3821 0.00000 299 7.6507 0.00000 300 7.6903 0.00000 301 7.7178 0.00000 302 7.7272 0.00000 303 7.7328 0.00000 304 7.7766 0.00000 305 7.7819 0.00000 306 7.8439 0.00000 307 7.8703 0.00000 308 7.8940 0.00000 309 7.8988 0.00000 310 7.9388 0.00000 311 7.9609 0.00000 312 7.9668 0.00000 313 7.9935 0.00000 314 8.0315 0.00000 315 8.0897 0.00000 316 8.1036 0.00000 317 8.1161 0.00000 318 8.1716 0.00000 319 8.1757 0.00000 320 8.1897 0.00000 321 8.2421 0.00000 322 8.2736 0.00000 323 8.3078 0.00000 324 8.4092 0.00000 325 8.4210 0.00000 326 8.4284 0.00000 327 8.4389 0.00000 328 8.4390 0.00000 329 8.5330 0.00000 330 8.5359 0.00000 331 8.6227 0.00000 332 8.6340 0.00000 333 8.6537 0.00000 334 8.6920 0.00000 335 8.7045 0.00000 336 8.7677 0.00000 337 8.8163 0.00000 338 8.8288 0.00000 339 8.9103 0.00000 340 8.9189 0.00000 341 8.9252 0.00000 342 8.9453 0.00000 343 8.9886 0.00000 344 9.0215 0.00000 345 9.0374 0.00000 346 9.1020 0.00000 347 9.1174 0.00000 348 9.1255 0.00000 349 9.1609 0.00000 350 9.1898 0.00000 351 9.2080 0.00000 352 9.2425 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1029 2.00000 2 -28.1029 2.00000 3 -27.6123 2.00000 4 -27.6123 2.00000 5 -27.5569 2.00000 6 -27.5569 2.00000 7 -27.5502 2.00000 8 -27.5502 2.00000 9 -23.5638 2.00000 10 -23.5554 2.00000 11 -23.4911 2.00000 12 -23.4859 2.00000 13 -23.0590 2.00000 14 -23.0528 2.00000 15 -23.0013 2.00000 16 -22.9981 2.00000 17 -19.9459 2.00000 18 -19.9356 2.00000 19 -19.8628 2.00000 20 -19.8510 2.00000 21 -19.8004 2.00000 22 -19.8000 2.00000 23 -19.7864 2.00000 24 -19.7576 2.00000 25 -19.6779 2.00000 26 -19.6762 2.00000 27 -19.6573 2.00000 28 -19.6383 2.00000 29 -19.6368 2.00000 30 -19.6198 2.00000 31 -19.5878 2.00000 32 -19.5799 2.00000 33 -19.5617 2.00000 34 -19.5596 2.00000 35 -19.5375 2.00000 36 -19.4950 2.00000 37 -19.3691 2.00000 38 -19.3530 2.00000 39 -19.3344 2.00000 40 -19.3143 2.00000 41 -19.3098 2.00000 42 -19.3053 2.00000 43 -19.2481 2.00000 44 -19.2423 2.00000 45 -19.2416 2.00000 46 -19.2238 2.00000 47 -19.2027 2.00000 48 -19.1831 2.00000 49 -19.1419 2.00000 50 -19.1326 2.00000 51 -18.9111 2.00000 52 -18.8688 2.00000 53 -18.8535 2.00000 54 -18.8393 2.00000 55 -18.8234 2.00000 56 -18.8053 2.00000 57 -18.7894 2.00000 58 -18.7891 2.00000 59 -18.7505 2.00000 60 -18.7381 2.00000 61 -18.6980 2.00000 62 -18.6818 2.00000 63 -13.4857 2.00000 64 -13.4852 2.00000 65 -13.0829 2.00000 66 -13.0804 2.00000 67 -12.9064 2.00000 68 -12.9059 2.00000 69 -12.7662 2.00000 70 -12.7657 2.00000 71 -11.6221 2.00000 72 -11.6216 2.00000 73 -11.6030 2.00000 74 -11.6021 2.00000 75 -11.5681 2.00000 76 -11.5680 2.00000 77 -11.1680 2.00000 78 -11.1678 2.00000 79 -11.1480 2.00000 80 -11.1475 2.00000 81 -11.1252 2.00000 82 -11.1245 2.00000 83 -11.1209 2.00000 84 -11.1198 2.00000 85 -11.0967 2.00000 86 -11.0964 2.00000 87 -11.0764 2.00000 88 -11.0763 2.00000 89 -11.0510 2.00000 90 -11.0507 2.00000 91 -11.0476 2.00000 92 -11.0475 2.00000 93 -11.0363 2.00000 94 -11.0362 2.00000 95 -9.5860 2.00000 96 -9.4166 2.00000 97 -9.3508 2.00000 98 -9.1946 2.00000 99 -8.9478 2.00000 100 -8.7946 2.00000 101 -8.7355 2.00000 102 -8.6160 2.00000 103 -8.0643 2.00000 104 -8.0401 2.00000 105 -7.7958 2.00000 106 -7.7805 2.00000 107 -7.7439 2.00000 108 -7.7253 2.00000 109 -7.6916 2.00000 110 -7.6281 2.00000 111 -7.6096 2.00000 112 -7.5479 2.00000 113 -7.5251 2.00000 114 -7.5211 2.00000 115 -7.4775 2.00000 116 -7.4264 2.00000 117 -7.4116 2.00000 118 -7.4097 2.00000 119 -7.3817 2.00000 120 -7.3312 2.00000 121 -7.2687 2.00000 122 -7.2123 2.00000 123 -7.1744 2.00000 124 -7.1445 2.00000 125 -7.0504 2.00000 126 -7.0194 2.00000 127 -6.9692 2.00000 128 -6.9662 2.00000 129 -6.7864 2.00000 130 -6.7270 2.00000 131 -6.6775 2.00000 132 -6.6709 2.00000 133 -6.6503 2.00000 134 -6.6078 2.00000 135 -6.5690 2.00000 136 -6.5556 2.00000 137 -6.4390 2.00000 138 -6.3502 2.00000 139 -6.2828 2.00000 140 -6.2536 2.00000 141 -6.2501 2.00000 142 -6.1255 2.00000 143 -6.1127 2.00000 144 -6.1094 2.00000 145 -5.9150 2.00000 146 -5.8894 2.00000 147 -5.7156 2.00000 148 -5.6917 2.00000 149 -5.4260 2.00000 150 -5.4057 2.00000 151 -5.2720 2.00000 152 -5.2166 2.00000 153 -5.0067 2.00000 154 -4.9864 2.00000 155 -4.8642 2.00000 156 -4.8232 2.00000 157 -4.7519 2.00000 158 -4.7264 2.00000 159 -4.7096 2.00000 160 -4.6554 2.00000 161 -4.6313 2.00000 162 -4.5500 2.00000 163 -4.4973 2.00000 164 -4.4941 2.00000 165 -4.3711 2.00000 166 -4.3576 2.00000 167 -4.1718 2.00000 168 -4.1392 2.00000 169 -3.9247 2.00000 170 -3.8146 2.00000 171 -3.7906 2.00000 172 -3.7680 2.00000 173 -3.6966 2.00000 174 -3.6820 2.00000 175 -3.6194 2.00000 176 -3.5952 2.00000 177 -3.4809 2.00000 178 -3.4773 2.00000 179 -3.4576 2.00000 180 -3.4109 2.00000 181 -3.3298 2.00000 182 -3.2887 2.00000 183 -3.2609 2.00000 184 -3.2495 2.00000 185 -3.2033 2.00000 186 -3.2012 2.00000 187 -3.1765 2.00000 188 -3.1517 2.00000 189 -3.1496 2.00000 190 -3.1068 2.00000 191 -3.0821 2.00000 192 -3.0169 2.00000 193 -2.9690 2.00000 194 -2.9490 2.00000 195 -2.9337 2.00000 196 -2.8629 2.00000 197 -2.8438 2.00000 198 -2.7912 2.00000 199 -2.7561 2.00000 200 -2.7543 2.00000 201 -2.7513 2.00000 202 -2.7002 2.00000 203 -2.5336 2.00000 204 -2.5246 2.00000 205 -2.5172 2.00000 206 -2.5060 2.00000 207 -2.4833 2.00000 208 -2.4801 2.00000 209 -2.3938 2.00000 210 -2.3508 2.00000 211 -2.3264 2.00000 212 -2.3213 2.00000 213 -2.2792 2.00000 214 -2.2593 2.00000 215 -2.2520 2.00000 216 -2.2217 2.00000 217 -2.1526 2.00000 218 -2.1354 2.00000 219 -1.9992 2.00000 220 -1.9742 2.00000 221 -1.9693 2.00000 222 -1.9385 2.00000 223 -1.8424 2.00000 224 -1.8248 2.00000 225 -1.7980 2.00000 226 -1.7762 2.00000 227 -1.7448 2.00000 228 -1.6865 2.00000 229 -1.6539 2.00000 230 -1.6518 2.00000 231 -1.5871 2.00000 232 -1.5804 2.00000 233 -1.5690 2.00000 234 -1.5189 2.00000 235 -1.4648 2.00000 236 -1.3995 2.00000 237 -1.3868 2.00000 238 -1.3791 2.00000 239 -1.3451 2.00000 240 -1.3336 2.00000 241 -1.3240 2.00000 242 -1.3073 2.00000 243 -1.2852 2.00000 244 -1.2618 2.00000 245 -1.2504 2.00000 246 -1.2492 2.00000 247 -1.1872 2.00000 248 -1.1813 2.00000 249 -1.1770 2.00000 250 -1.1280 2.00000 251 -1.1002 2.00000 252 -1.0998 2.00000 253 -1.0841 2.00000 254 -1.0610 2.00000 255 -1.0449 2.00000 256 -0.9862 2.00000 257 -0.9723 2.00000 258 -0.9416 2.00000 259 -0.9407 2.00000 260 -0.9153 2.00000 261 -0.9144 2.00000 262 -0.8910 2.00000 263 -0.8804 2.00000 264 -0.8798 2.00000 265 -0.8173 2.00000 266 -0.8129 2.00000 267 -0.7914 2.00000 268 -0.7331 2.00000 269 -0.6989 2.00000 270 -0.6698 2.00000 271 -0.6624 2.00000 272 -0.6445 2.00000 273 -0.6359 2.00000 274 -0.6253 2.00000 275 -0.5768 2.00000 276 -0.5709 2.00000 277 -0.5223 2.00000 278 -0.3996 2.00000 279 -0.3872 2.00000 280 -0.3631 2.00000 281 5.0259 0.00000 282 5.1304 0.00000 283 6.0949 0.00000 284 6.1341 0.00000 285 6.4890 0.00000 286 6.5382 0.00000 287 6.5480 0.00000 288 6.7491 0.00000 289 6.9368 0.00000 290 7.0762 0.00000 291 7.0849 0.00000 292 7.1185 0.00000 293 7.2348 0.00000 294 7.2555 0.00000 295 7.3040 0.00000 296 7.3740 0.00000 297 7.3963 0.00000 298 7.5313 0.00000 299 7.5399 0.00000 300 7.5718 0.00000 301 7.6286 0.00000 302 7.6749 0.00000 303 7.7343 0.00000 304 7.7459 0.00000 305 7.7931 0.00000 306 7.7983 0.00000 307 7.8397 0.00000 308 7.8799 0.00000 309 7.8957 0.00000 310 7.9094 0.00000 311 7.9502 0.00000 312 7.9535 0.00000 313 8.0259 0.00000 314 8.0263 0.00000 315 8.0604 0.00000 316 8.0779 0.00000 317 8.1560 0.00000 318 8.1839 0.00000 319 8.2087 0.00000 320 8.2476 0.00000 321 8.2677 0.00000 322 8.2762 0.00000 323 8.3331 0.00000 324 8.3446 0.00000 325 8.3719 0.00000 326 8.3935 0.00000 327 8.4149 0.00000 328 8.4334 0.00000 329 8.5041 0.00000 330 8.5331 0.00000 331 8.5783 0.00000 332 8.5799 0.00000 333 8.6417 0.00000 334 8.7315 0.00000 335 8.7405 0.00000 336 8.8233 0.00000 337 8.8295 0.00000 338 8.8399 0.00000 339 8.8621 0.00000 340 8.9298 0.00000 341 8.9488 0.00000 342 8.9530 0.00000 343 8.9730 0.00000 344 8.9890 0.00000 345 9.0337 0.00000 346 9.0652 0.00000 347 9.1366 0.00000 348 9.1576 0.00000 349 9.1974 0.00000 350 9.2180 0.00000 351 9.2285 0.00000 352 9.2507 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1029 2.00000 2 -28.1029 2.00000 3 -27.6124 2.00000 4 -27.6122 2.00000 5 -27.5570 2.00000 6 -27.5568 2.00000 7 -27.5503 2.00000 8 -27.5502 2.00000 9 -23.5631 2.00000 10 -23.5562 2.00000 11 -23.4920 2.00000 12 -23.4851 2.00000 13 -23.0596 2.00000 14 -23.0522 2.00000 15 -23.0008 2.00000 16 -22.9987 2.00000 17 -19.9514 2.00000 18 -19.9290 2.00000 19 -19.8627 2.00000 20 -19.8510 2.00000 21 -19.8026 2.00000 22 -19.7992 2.00000 23 -19.7828 2.00000 24 -19.7616 2.00000 25 -19.6814 2.00000 26 -19.6710 2.00000 27 -19.6575 2.00000 28 -19.6381 2.00000 29 -19.6372 2.00000 30 -19.6240 2.00000 31 -19.5879 2.00000 32 -19.5796 2.00000 33 -19.5607 2.00000 34 -19.5584 2.00000 35 -19.5388 2.00000 36 -19.4942 2.00000 37 -19.3661 2.00000 38 -19.3545 2.00000 39 -19.3345 2.00000 40 -19.3165 2.00000 41 -19.3128 2.00000 42 -19.3011 2.00000 43 -19.2459 2.00000 44 -19.2457 2.00000 45 -19.2370 2.00000 46 -19.2285 2.00000 47 -19.2069 2.00000 48 -19.1767 2.00000 49 -19.1392 2.00000 50 -19.1370 2.00000 51 -18.9109 2.00000 52 -18.8695 2.00000 53 -18.8531 2.00000 54 -18.8403 2.00000 55 -18.8234 2.00000 56 -18.8046 2.00000 57 -18.7899 2.00000 58 -18.7883 2.00000 59 -18.7505 2.00000 60 -18.7382 2.00000 61 -18.6984 2.00000 62 -18.6817 2.00000 63 -13.4865 2.00000 64 -13.4845 2.00000 65 -13.0831 2.00000 66 -13.0801 2.00000 67 -12.9071 2.00000 68 -12.9051 2.00000 69 -12.7677 2.00000 70 -12.7641 2.00000 71 -11.6227 2.00000 72 -11.6213 2.00000 73 -11.6028 2.00000 74 -11.6023 2.00000 75 -11.5682 2.00000 76 -11.5679 2.00000 77 -11.1709 2.00000 78 -11.1632 2.00000 79 -11.1516 2.00000 80 -11.1421 2.00000 81 -11.1296 2.00000 82 -11.1290 2.00000 83 -11.1210 2.00000 84 -11.1121 2.00000 85 -11.1017 2.00000 86 -11.0951 2.00000 87 -11.0780 2.00000 88 -11.0743 2.00000 89 -11.0523 2.00000 90 -11.0498 2.00000 91 -11.0481 2.00000 92 -11.0461 2.00000 93 -11.0368 2.00000 94 -11.0359 2.00000 95 -9.5867 2.00000 96 -9.4084 2.00000 97 -9.3532 2.00000 98 -9.1897 2.00000 99 -8.9549 2.00000 100 -8.7883 2.00000 101 -8.7868 2.00000 102 -8.5682 2.00000 103 -8.0804 2.00000 104 -8.0063 2.00000 105 -7.8081 2.00000 106 -7.8073 2.00000 107 -7.7306 2.00000 108 -7.7158 2.00000 109 -7.7000 2.00000 110 -7.6638 2.00000 111 -7.6015 2.00000 112 -7.5247 2.00000 113 -7.5023 2.00000 114 -7.4980 2.00000 115 -7.4642 2.00000 116 -7.4633 2.00000 117 -7.4326 2.00000 118 -7.3912 2.00000 119 -7.3637 2.00000 120 -7.3458 2.00000 121 -7.2696 2.00000 122 -7.2330 2.00000 123 -7.1962 2.00000 124 -7.1378 2.00000 125 -7.0657 2.00000 126 -7.0115 2.00000 127 -6.9456 2.00000 128 -6.9123 2.00000 129 -6.8660 2.00000 130 -6.7364 2.00000 131 -6.6661 2.00000 132 -6.6645 2.00000 133 -6.6490 2.00000 134 -6.5857 2.00000 135 -6.5768 2.00000 136 -6.5477 2.00000 137 -6.4188 2.00000 138 -6.3797 2.00000 139 -6.2794 2.00000 140 -6.2539 2.00000 141 -6.2459 2.00000 142 -6.1229 2.00000 143 -6.1220 2.00000 144 -6.1036 2.00000 145 -5.9253 2.00000 146 -5.8810 2.00000 147 -5.7068 2.00000 148 -5.6954 2.00000 149 -5.4582 2.00000 150 -5.3620 2.00000 151 -5.2944 2.00000 152 -5.2151 2.00000 153 -5.0356 2.00000 154 -4.9574 2.00000 155 -4.8738 2.00000 156 -4.7891 2.00000 157 -4.7205 2.00000 158 -4.7132 2.00000 159 -4.6959 2.00000 160 -4.6936 2.00000 161 -4.6499 2.00000 162 -4.5724 2.00000 163 -4.5457 2.00000 164 -4.4365 2.00000 165 -4.3767 2.00000 166 -4.3658 2.00000 167 -4.1760 2.00000 168 -4.1348 2.00000 169 -3.9409 2.00000 170 -3.7951 2.00000 171 -3.7822 2.00000 172 -3.7815 2.00000 173 -3.7163 2.00000 174 -3.6851 2.00000 175 -3.6026 2.00000 176 -3.5709 2.00000 177 -3.4940 2.00000 178 -3.4844 2.00000 179 -3.4363 2.00000 180 -3.4193 2.00000 181 -3.3412 2.00000 182 -3.2980 2.00000 183 -3.2542 2.00000 184 -3.2505 2.00000 185 -3.2179 2.00000 186 -3.1886 2.00000 187 -3.1836 2.00000 188 -3.1633 2.00000 189 -3.1172 2.00000 190 -3.1099 2.00000 191 -3.0675 2.00000 192 -3.0646 2.00000 193 -2.9739 2.00000 194 -2.9345 2.00000 195 -2.8915 2.00000 196 -2.8535 2.00000 197 -2.8240 2.00000 198 -2.7872 2.00000 199 -2.7871 2.00000 200 -2.7762 2.00000 201 -2.7262 2.00000 202 -2.6991 2.00000 203 -2.5634 2.00000 204 -2.5300 2.00000 205 -2.5117 2.00000 206 -2.4911 2.00000 207 -2.4894 2.00000 208 -2.4535 2.00000 209 -2.4045 2.00000 210 -2.3574 2.00000 211 -2.3506 2.00000 212 -2.2892 2.00000 213 -2.2614 2.00000 214 -2.2612 2.00000 215 -2.2556 2.00000 216 -2.2314 2.00000 217 -2.1507 2.00000 218 -2.1458 2.00000 219 -2.0145 2.00000 220 -1.9801 2.00000 221 -1.9284 2.00000 222 -1.8957 2.00000 223 -1.8480 2.00000 224 -1.8457 2.00000 225 -1.8385 2.00000 226 -1.7972 2.00000 227 -1.7451 2.00000 228 -1.6883 2.00000 229 -1.6553 2.00000 230 -1.6300 2.00000 231 -1.5904 2.00000 232 -1.5857 2.00000 233 -1.5739 2.00000 234 -1.5068 2.00000 235 -1.4397 2.00000 236 -1.4394 2.00000 237 -1.3799 2.00000 238 -1.3767 2.00000 239 -1.3470 2.00000 240 -1.3346 2.00000 241 -1.3252 2.00000 242 -1.3182 2.00000 243 -1.3167 2.00000 244 -1.2626 2.00000 245 -1.2546 2.00000 246 -1.2214 2.00000 247 -1.2138 2.00000 248 -1.1642 2.00000 249 -1.1615 2.00000 250 -1.1416 2.00000 251 -1.1137 2.00000 252 -1.0684 2.00000 253 -1.0578 2.00000 254 -1.0489 2.00000 255 -1.0196 2.00000 256 -0.9956 2.00000 257 -0.9813 2.00000 258 -0.9655 2.00000 259 -0.9641 2.00000 260 -0.9368 2.00000 261 -0.9055 2.00000 262 -0.8824 2.00000 263 -0.8812 2.00000 264 -0.8666 2.00000 265 -0.8226 2.00000 266 -0.7965 2.00000 267 -0.7850 2.00000 268 -0.7344 2.00000 269 -0.6943 2.00000 270 -0.6926 2.00000 271 -0.6629 2.00000 272 -0.6446 2.00000 273 -0.6348 2.00000 274 -0.6212 2.00000 275 -0.5816 2.00000 276 -0.5674 2.00000 277 -0.5111 2.00000 278 -0.4452 2.00000 279 -0.3823 2.00000 280 -0.3326 2.00000 281 5.2344 0.00000 282 5.3529 0.00000 283 5.3826 0.00000 284 6.0117 0.00000 285 6.4764 0.00000 286 6.6198 0.00000 287 6.8178 0.00000 288 6.8335 0.00000 289 7.0038 0.00000 290 7.0981 0.00000 291 7.1174 0.00000 292 7.1589 0.00000 293 7.1626 0.00000 294 7.3439 0.00000 295 7.3614 0.00000 296 7.3621 0.00000 297 7.3921 0.00000 298 7.4443 0.00000 299 7.5771 0.00000 300 7.5789 0.00000 301 7.6051 0.00000 302 7.6728 0.00000 303 7.7016 0.00000 304 7.7124 0.00000 305 7.7810 0.00000 306 7.8035 0.00000 307 7.8312 0.00000 308 7.8346 0.00000 309 7.8838 0.00000 310 7.8919 0.00000 311 7.9318 0.00000 312 7.9690 0.00000 313 8.0232 0.00000 314 8.0240 0.00000 315 8.1050 0.00000 316 8.1084 0.00000 317 8.1582 0.00000 318 8.1797 0.00000 319 8.2017 0.00000 320 8.2023 0.00000 321 8.2221 0.00000 322 8.2564 0.00000 323 8.3704 0.00000 324 8.3914 0.00000 325 8.3977 0.00000 326 8.4268 0.00000 327 8.4497 0.00000 328 8.4967 0.00000 329 8.5049 0.00000 330 8.5451 0.00000 331 8.5740 0.00000 332 8.6216 0.00000 333 8.6847 0.00000 334 8.7423 0.00000 335 8.7547 0.00000 336 8.7647 0.00000 337 8.7792 0.00000 338 8.8056 0.00000 339 8.8089 0.00000 340 8.8445 0.00000 341 8.8445 0.00000 342 8.9065 0.00000 343 8.9319 0.00000 344 8.9979 0.00000 345 9.0374 0.00000 346 9.0497 0.00000 347 9.0619 0.00000 348 9.0912 0.00000 349 9.1292 0.00000 350 9.2031 0.00000 351 9.2863 0.00000 352 9.3004 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1029 2.00000 2 -28.1029 2.00000 3 -27.6124 2.00000 4 -27.6122 2.00000 5 -27.5569 2.00000 6 -27.5568 2.00000 7 -27.5503 2.00000 8 -27.5502 2.00000 9 -23.5644 2.00000 10 -23.5545 2.00000 11 -23.4902 2.00000 12 -23.4867 2.00000 13 -23.0585 2.00000 14 -23.0535 2.00000 15 -23.0020 2.00000 16 -22.9975 2.00000 17 -19.9545 2.00000 18 -19.9358 2.00000 19 -19.8616 2.00000 20 -19.8546 2.00000 21 -19.8007 2.00000 22 -19.7988 2.00000 23 -19.7858 2.00000 24 -19.7452 2.00000 25 -19.6814 2.00000 26 -19.6767 2.00000 27 -19.6445 2.00000 28 -19.6363 2.00000 29 -19.6361 2.00000 30 -19.6312 2.00000 31 -19.5854 2.00000 32 -19.5786 2.00000 33 -19.5635 2.00000 34 -19.5583 2.00000 35 -19.5492 2.00000 36 -19.4833 2.00000 37 -19.3687 2.00000 38 -19.3511 2.00000 39 -19.3349 2.00000 40 -19.3117 2.00000 41 -19.3113 2.00000 42 -19.3044 2.00000 43 -19.2520 2.00000 44 -19.2450 2.00000 45 -19.2382 2.00000 46 -19.2109 2.00000 47 -19.1992 2.00000 48 -19.1828 2.00000 49 -19.1548 2.00000 50 -19.1347 2.00000 51 -18.9112 2.00000 52 -18.8691 2.00000 53 -18.8552 2.00000 54 -18.8412 2.00000 55 -18.8237 2.00000 56 -18.8059 2.00000 57 -18.7912 2.00000 58 -18.7902 2.00000 59 -18.7500 2.00000 60 -18.7374 2.00000 61 -18.6975 2.00000 62 -18.6816 2.00000 63 -13.4900 2.00000 64 -13.4897 2.00000 65 -13.0750 2.00000 66 -13.0720 2.00000 67 -12.9089 2.00000 68 -12.9055 2.00000 69 -12.7679 2.00000 70 -12.7635 2.00000 71 -11.6226 2.00000 72 -11.6223 2.00000 73 -11.6037 2.00000 74 -11.6020 2.00000 75 -11.5695 2.00000 76 -11.5689 2.00000 77 -11.1722 2.00000 78 -11.1639 2.00000 79 -11.1517 2.00000 80 -11.1432 2.00000 81 -11.1301 2.00000 82 -11.1276 2.00000 83 -11.1220 2.00000 84 -11.1120 2.00000 85 -11.1011 2.00000 86 -11.0954 2.00000 87 -11.0779 2.00000 88 -11.0750 2.00000 89 -11.0506 2.00000 90 -11.0501 2.00000 91 -11.0490 2.00000 92 -11.0467 2.00000 93 -11.0372 2.00000 94 -11.0362 2.00000 95 -9.5666 2.00000 96 -9.3724 2.00000 97 -9.3292 2.00000 98 -9.1494 2.00000 99 -9.0090 2.00000 100 -8.8075 2.00000 101 -8.8025 2.00000 102 -8.6572 2.00000 103 -8.0546 2.00000 104 -8.0130 2.00000 105 -7.8198 2.00000 106 -7.7754 2.00000 107 -7.7615 2.00000 108 -7.7471 2.00000 109 -7.6975 2.00000 110 -7.6806 2.00000 111 -7.5663 2.00000 112 -7.5483 2.00000 113 -7.5324 2.00000 114 -7.5146 2.00000 115 -7.4602 2.00000 116 -7.4424 2.00000 117 -7.4412 2.00000 118 -7.3818 2.00000 119 -7.3489 2.00000 120 -7.3082 2.00000 121 -7.3025 2.00000 122 -7.2633 2.00000 123 -7.1378 2.00000 124 -7.1281 2.00000 125 -7.0550 2.00000 126 -6.9615 2.00000 127 -6.9594 2.00000 128 -6.9512 2.00000 129 -6.7716 2.00000 130 -6.7477 2.00000 131 -6.6784 2.00000 132 -6.6561 2.00000 133 -6.6439 2.00000 134 -6.6088 2.00000 135 -6.5958 2.00000 136 -6.5071 2.00000 137 -6.4517 2.00000 138 -6.3395 2.00000 139 -6.2786 2.00000 140 -6.2622 2.00000 141 -6.2433 2.00000 142 -6.1664 2.00000 143 -6.1466 2.00000 144 -6.0806 2.00000 145 -5.9125 2.00000 146 -5.8957 2.00000 147 -5.7311 2.00000 148 -5.6745 2.00000 149 -5.4403 2.00000 150 -5.3736 2.00000 151 -5.2170 2.00000 152 -5.2051 2.00000 153 -5.0579 2.00000 154 -4.9722 2.00000 155 -4.9289 2.00000 156 -4.7944 2.00000 157 -4.7709 2.00000 158 -4.7648 2.00000 159 -4.6717 2.00000 160 -4.6500 2.00000 161 -4.6126 2.00000 162 -4.5874 2.00000 163 -4.5314 2.00000 164 -4.4350 2.00000 165 -4.3380 2.00000 166 -4.2943 2.00000 167 -4.2510 2.00000 168 -4.2188 2.00000 169 -3.8945 2.00000 170 -3.8716 2.00000 171 -3.8130 2.00000 172 -3.7728 2.00000 173 -3.6753 2.00000 174 -3.6647 2.00000 175 -3.6053 2.00000 176 -3.5659 2.00000 177 -3.4204 2.00000 178 -3.3807 2.00000 179 -3.3383 2.00000 180 -3.3306 2.00000 181 -3.2849 2.00000 182 -3.2743 2.00000 183 -3.2672 2.00000 184 -3.2369 2.00000 185 -3.2103 2.00000 186 -3.1922 2.00000 187 -3.1819 2.00000 188 -3.1769 2.00000 189 -3.1576 2.00000 190 -3.1484 2.00000 191 -3.0701 2.00000 192 -3.0618 2.00000 193 -3.0238 2.00000 194 -3.0193 2.00000 195 -2.8971 2.00000 196 -2.8664 2.00000 197 -2.8574 2.00000 198 -2.8452 2.00000 199 -2.8293 2.00000 200 -2.7717 2.00000 201 -2.7304 2.00000 202 -2.6866 2.00000 203 -2.5797 2.00000 204 -2.5774 2.00000 205 -2.5757 2.00000 206 -2.5638 2.00000 207 -2.4896 2.00000 208 -2.4863 2.00000 209 -2.3738 2.00000 210 -2.3538 2.00000 211 -2.2920 2.00000 212 -2.2904 2.00000 213 -2.2791 2.00000 214 -2.2502 2.00000 215 -2.2308 2.00000 216 -2.2254 2.00000 217 -2.1873 2.00000 218 -2.0977 2.00000 219 -1.9977 2.00000 220 -1.9502 2.00000 221 -1.8778 2.00000 222 -1.8715 2.00000 223 -1.8252 2.00000 224 -1.8181 2.00000 225 -1.8025 2.00000 226 -1.7733 2.00000 227 -1.7515 2.00000 228 -1.7224 2.00000 229 -1.6264 2.00000 230 -1.6151 2.00000 231 -1.6007 2.00000 232 -1.5870 2.00000 233 -1.5661 2.00000 234 -1.5378 2.00000 235 -1.4441 2.00000 236 -1.4348 2.00000 237 -1.4263 2.00000 238 -1.3759 2.00000 239 -1.3621 2.00000 240 -1.3243 2.00000 241 -1.3058 2.00000 242 -1.2978 2.00000 243 -1.2762 2.00000 244 -1.2757 2.00000 245 -1.2620 2.00000 246 -1.2222 2.00000 247 -1.2106 2.00000 248 -1.2047 2.00000 249 -1.1413 2.00000 250 -1.1268 2.00000 251 -1.0868 2.00000 252 -1.0735 2.00000 253 -1.0725 2.00000 254 -1.0606 2.00000 255 -1.0341 2.00000 256 -0.9989 2.00000 257 -0.9972 2.00000 258 -0.9822 2.00000 259 -0.9627 2.00000 260 -0.9609 2.00000 261 -0.9024 2.00000 262 -0.9001 2.00000 263 -0.8989 2.00000 264 -0.8967 2.00000 265 -0.8367 2.00000 266 -0.8338 2.00000 267 -0.7911 2.00000 268 -0.7395 2.00000 269 -0.7297 2.00000 270 -0.6726 2.00000 271 -0.6720 2.00000 272 -0.6493 2.00000 273 -0.6276 2.00000 274 -0.6137 2.00000 275 -0.5829 2.00000 276 -0.5595 2.00000 277 -0.4818 2.00000 278 -0.4677 2.00000 279 -0.3794 2.00000 280 -0.3333 2.00000 281 5.1947 0.00000 282 5.4449 0.00000 283 6.1893 0.00000 284 6.2232 0.00000 285 6.3139 0.00000 286 6.3316 0.00000 287 6.6638 0.00000 288 6.6859 0.00000 289 6.8052 0.00000 290 6.8266 0.00000 291 7.0342 0.00000 292 7.0982 0.00000 293 7.1465 0.00000 294 7.1677 0.00000 295 7.1797 0.00000 296 7.2738 0.00000 297 7.2992 0.00000 298 7.3960 0.00000 299 7.5171 0.00000 300 7.5964 0.00000 301 7.6162 0.00000 302 7.6191 0.00000 303 7.6934 0.00000 304 7.7301 0.00000 305 7.7742 0.00000 306 7.8595 0.00000 307 7.8886 0.00000 308 7.9325 0.00000 309 7.9327 0.00000 310 7.9754 0.00000 311 8.0010 0.00000 312 8.0489 0.00000 313 8.0582 0.00000 314 8.0624 0.00000 315 8.0990 0.00000 316 8.1115 0.00000 317 8.1869 0.00000 318 8.1924 0.00000 319 8.2298 0.00000 320 8.2485 0.00000 321 8.2638 0.00000 322 8.2868 0.00000 323 8.3269 0.00000 324 8.3495 0.00000 325 8.4610 0.00000 326 8.4696 0.00000 327 8.5445 0.00000 328 8.5544 0.00000 329 8.5669 0.00000 330 8.5906 0.00000 331 8.6478 0.00000 332 8.6828 0.00000 333 8.7202 0.00000 334 8.7304 0.00000 335 8.7433 0.00000 336 8.7460 0.00000 337 8.8237 0.00000 338 8.8735 0.00000 339 8.9163 0.00000 340 8.9402 0.00000 341 8.9727 0.00000 342 8.9876 0.00000 343 8.9953 0.00000 344 9.0185 0.00000 345 9.0190 0.00000 346 9.1150 0.00000 347 9.1415 0.00000 348 9.1597 0.00000 349 9.1719 0.00000 350 9.1800 0.00000 351 9.2161 0.00000 352 9.2519 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1029 2.00000 2 -28.1029 2.00000 3 -27.6123 2.00000 4 -27.6123 2.00000 5 -27.5569 2.00000 6 -27.5569 2.00000 7 -27.5503 2.00000 8 -27.5503 2.00000 9 -23.5637 2.00000 10 -23.5553 2.00000 11 -23.4911 2.00000 12 -23.4858 2.00000 13 -23.0592 2.00000 14 -23.0530 2.00000 15 -23.0014 2.00000 16 -22.9981 2.00000 17 -19.9508 2.00000 18 -19.9402 2.00000 19 -19.8601 2.00000 20 -19.8542 2.00000 21 -19.8036 2.00000 22 -19.8015 2.00000 23 -19.7787 2.00000 24 -19.7513 2.00000 25 -19.6792 2.00000 26 -19.6751 2.00000 27 -19.6423 2.00000 28 -19.6378 2.00000 29 -19.6356 2.00000 30 -19.6325 2.00000 31 -19.5928 2.00000 32 -19.5772 2.00000 33 -19.5607 2.00000 34 -19.5588 2.00000 35 -19.5488 2.00000 36 -19.4832 2.00000 37 -19.3671 2.00000 38 -19.3525 2.00000 39 -19.3348 2.00000 40 -19.3122 2.00000 41 -19.3101 2.00000 42 -19.3051 2.00000 43 -19.2482 2.00000 44 -19.2441 2.00000 45 -19.2425 2.00000 46 -19.2139 2.00000 47 -19.2031 2.00000 48 -19.1768 2.00000 49 -19.1510 2.00000 50 -19.1386 2.00000 51 -18.9118 2.00000 52 -18.8690 2.00000 53 -18.8552 2.00000 54 -18.8416 2.00000 55 -18.8239 2.00000 56 -18.8053 2.00000 57 -18.7907 2.00000 58 -18.7904 2.00000 59 -18.7501 2.00000 60 -18.7376 2.00000 61 -18.6978 2.00000 62 -18.6816 2.00000 63 -13.4903 2.00000 64 -13.4894 2.00000 65 -13.0749 2.00000 66 -13.0720 2.00000 67 -12.9075 2.00000 68 -12.9070 2.00000 69 -12.7656 2.00000 70 -12.7655 2.00000 71 -11.6229 2.00000 72 -11.6224 2.00000 73 -11.6032 2.00000 74 -11.6024 2.00000 75 -11.5692 2.00000 76 -11.5691 2.00000 77 -11.1690 2.00000 78 -11.1688 2.00000 79 -11.1479 2.00000 80 -11.1476 2.00000 81 -11.1255 2.00000 82 -11.1247 2.00000 83 -11.1217 2.00000 84 -11.1205 2.00000 85 -11.0968 2.00000 86 -11.0966 2.00000 87 -11.0768 2.00000 88 -11.0766 2.00000 89 -11.0501 2.00000 90 -11.0500 2.00000 91 -11.0485 2.00000 92 -11.0484 2.00000 93 -11.0367 2.00000 94 -11.0364 2.00000 95 -9.5657 2.00000 96 -9.3732 2.00000 97 -9.3299 2.00000 98 -9.1501 2.00000 99 -9.0003 2.00000 100 -8.8179 2.00000 101 -8.8031 2.00000 102 -8.6540 2.00000 103 -8.0367 2.00000 104 -8.0265 2.00000 105 -7.8132 2.00000 106 -7.7872 2.00000 107 -7.7689 2.00000 108 -7.7323 2.00000 109 -7.6907 2.00000 110 -7.6390 2.00000 111 -7.6323 2.00000 112 -7.5681 2.00000 113 -7.5282 2.00000 114 -7.5164 2.00000 115 -7.4691 2.00000 116 -7.4196 2.00000 117 -7.4156 2.00000 118 -7.3951 2.00000 119 -7.3443 2.00000 120 -7.3325 2.00000 121 -7.2833 2.00000 122 -7.2494 2.00000 123 -7.1469 2.00000 124 -7.1266 2.00000 125 -7.0742 2.00000 126 -6.9528 2.00000 127 -6.9371 2.00000 128 -6.9298 2.00000 129 -6.8181 2.00000 130 -6.7508 2.00000 131 -6.7035 2.00000 132 -6.6697 2.00000 133 -6.6367 2.00000 134 -6.5888 2.00000 135 -6.5809 2.00000 136 -6.5166 2.00000 137 -6.4319 2.00000 138 -6.3117 2.00000 139 -6.3041 2.00000 140 -6.2575 2.00000 141 -6.2481 2.00000 142 -6.1634 2.00000 143 -6.1572 2.00000 144 -6.0803 2.00000 145 -5.9131 2.00000 146 -5.8951 2.00000 147 -5.7125 2.00000 148 -5.6948 2.00000 149 -5.4111 2.00000 150 -5.3826 2.00000 151 -5.2373 2.00000 152 -5.2155 2.00000 153 -5.0296 2.00000 154 -5.0206 2.00000 155 -4.8588 2.00000 156 -4.8227 2.00000 157 -4.7597 2.00000 158 -4.7188 2.00000 159 -4.7187 2.00000 160 -4.6673 2.00000 161 -4.6098 2.00000 162 -4.5831 2.00000 163 -4.4974 2.00000 164 -4.4841 2.00000 165 -4.3373 2.00000 166 -4.3006 2.00000 167 -4.2593 2.00000 168 -4.2111 2.00000 169 -3.9038 2.00000 170 -3.8682 2.00000 171 -3.8170 2.00000 172 -3.7642 2.00000 173 -3.6700 2.00000 174 -3.6684 2.00000 175 -3.5979 2.00000 176 -3.5576 2.00000 177 -3.4083 2.00000 178 -3.4026 2.00000 179 -3.3394 2.00000 180 -3.3350 2.00000 181 -3.3111 2.00000 182 -3.2769 2.00000 183 -3.2597 2.00000 184 -3.2321 2.00000 185 -3.2305 2.00000 186 -3.1873 2.00000 187 -3.1788 2.00000 188 -3.1555 2.00000 189 -3.1310 2.00000 190 -3.1308 2.00000 191 -3.0901 2.00000 192 -3.0409 2.00000 193 -3.0329 2.00000 194 -3.0202 2.00000 195 -2.8961 2.00000 196 -2.8552 2.00000 197 -2.8389 2.00000 198 -2.8378 2.00000 199 -2.8027 2.00000 200 -2.7921 2.00000 201 -2.7350 2.00000 202 -2.7323 2.00000 203 -2.5887 2.00000 204 -2.5851 2.00000 205 -2.5710 2.00000 206 -2.5631 2.00000 207 -2.4890 2.00000 208 -2.4837 2.00000 209 -2.3544 2.00000 210 -2.3183 2.00000 211 -2.3111 2.00000 212 -2.3022 2.00000 213 -2.2763 2.00000 214 -2.2491 2.00000 215 -2.2363 2.00000 216 -2.2361 2.00000 217 -2.1849 2.00000 218 -2.1149 2.00000 219 -2.0046 2.00000 220 -1.9501 2.00000 221 -1.8797 2.00000 222 -1.8596 2.00000 223 -1.8441 2.00000 224 -1.8207 2.00000 225 -1.7946 2.00000 226 -1.7642 2.00000 227 -1.7540 2.00000 228 -1.7401 2.00000 229 -1.6320 2.00000 230 -1.6234 2.00000 231 -1.5994 2.00000 232 -1.5822 2.00000 233 -1.5343 2.00000 234 -1.5300 2.00000 235 -1.4614 2.00000 236 -1.4259 2.00000 237 -1.4198 2.00000 238 -1.3841 2.00000 239 -1.3586 2.00000 240 -1.3239 2.00000 241 -1.3178 2.00000 242 -1.2842 2.00000 243 -1.2755 2.00000 244 -1.2707 2.00000 245 -1.2621 2.00000 246 -1.2387 2.00000 247 -1.2013 2.00000 248 -1.1901 2.00000 249 -1.1775 2.00000 250 -1.1122 2.00000 251 -1.1014 2.00000 252 -1.0951 2.00000 253 -1.0521 2.00000 254 -1.0482 2.00000 255 -1.0413 2.00000 256 -1.0079 2.00000 257 -0.9905 2.00000 258 -0.9693 2.00000 259 -0.9608 2.00000 260 -0.9479 2.00000 261 -0.9184 2.00000 262 -0.9101 2.00000 263 -0.9013 2.00000 264 -0.8938 2.00000 265 -0.8174 2.00000 266 -0.8159 2.00000 267 -0.7899 2.00000 268 -0.7351 2.00000 269 -0.7249 2.00000 270 -0.6748 2.00000 271 -0.6714 2.00000 272 -0.6484 2.00000 273 -0.6389 2.00000 274 -0.6275 2.00000 275 -0.5781 2.00000 276 -0.5707 2.00000 277 -0.5280 2.00000 278 -0.3976 2.00000 279 -0.3833 2.00000 280 -0.3620 2.00000 281 5.3897 0.00000 282 5.6396 0.00000 283 5.7458 0.00000 284 5.8845 0.00000 285 6.4145 0.00000 286 6.4431 0.00000 287 6.5758 0.00000 288 6.6421 0.00000 289 6.8462 0.00000 290 6.9044 0.00000 291 7.0574 0.00000 292 7.1189 0.00000 293 7.1723 0.00000 294 7.2074 0.00000 295 7.2330 0.00000 296 7.3805 0.00000 297 7.4044 0.00000 298 7.4670 0.00000 299 7.4958 0.00000 300 7.5732 0.00000 301 7.5933 0.00000 302 7.6475 0.00000 303 7.6996 0.00000 304 7.7661 0.00000 305 7.8305 0.00000 306 7.8394 0.00000 307 7.8570 0.00000 308 7.8704 0.00000 309 7.9292 0.00000 310 7.9490 0.00000 311 7.9517 0.00000 312 7.9619 0.00000 313 8.0500 0.00000 314 8.0691 0.00000 315 8.0961 0.00000 316 8.1052 0.00000 317 8.1341 0.00000 318 8.1357 0.00000 319 8.2443 0.00000 320 8.2591 0.00000 321 8.3296 0.00000 322 8.3406 0.00000 323 8.3742 0.00000 324 8.3758 0.00000 325 8.3964 0.00000 326 8.4604 0.00000 327 8.5004 0.00000 328 8.5219 0.00000 329 8.5696 0.00000 330 8.5907 0.00000 331 8.6111 0.00000 332 8.6220 0.00000 333 8.6742 0.00000 334 8.7258 0.00000 335 8.7388 0.00000 336 8.7553 0.00000 337 8.8283 0.00000 338 8.8449 0.00000 339 8.9180 0.00000 340 8.9326 0.00000 341 8.9548 0.00000 342 8.9971 0.00000 343 9.0069 0.00000 344 9.0244 0.00000 345 9.0687 0.00000 346 9.0957 0.00000 347 9.1264 0.00000 348 9.1374 0.00000 349 9.2072 0.00000 350 9.2171 0.00000 351 9.2210 0.00000 352 9.2745 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1029 2.00000 2 -28.1029 2.00000 3 -27.6124 2.00000 4 -27.6122 2.00000 5 -27.5569 2.00000 6 -27.5568 2.00000 7 -27.5503 2.00000 8 -27.5502 2.00000 9 -23.5629 2.00000 10 -23.5560 2.00000 11 -23.4920 2.00000 12 -23.4850 2.00000 13 -23.0597 2.00000 14 -23.0523 2.00000 15 -23.0009 2.00000 16 -22.9988 2.00000 17 -19.9561 2.00000 18 -19.9336 2.00000 19 -19.8599 2.00000 20 -19.8541 2.00000 21 -19.8088 2.00000 22 -19.7978 2.00000 23 -19.7728 2.00000 24 -19.7584 2.00000 25 -19.6805 2.00000 26 -19.6698 2.00000 27 -19.6457 2.00000 28 -19.6403 2.00000 29 -19.6361 2.00000 30 -19.6316 2.00000 31 -19.5903 2.00000 32 -19.5759 2.00000 33 -19.5597 2.00000 34 -19.5589 2.00000 35 -19.5518 2.00000 36 -19.4829 2.00000 37 -19.3643 2.00000 38 -19.3539 2.00000 39 -19.3346 2.00000 40 -19.3162 2.00000 41 -19.3103 2.00000 42 -19.3015 2.00000 43 -19.2476 2.00000 44 -19.2446 2.00000 45 -19.2396 2.00000 46 -19.2208 2.00000 47 -19.2044 2.00000 48 -19.1701 2.00000 49 -19.1489 2.00000 50 -19.1425 2.00000 51 -18.9112 2.00000 52 -18.8700 2.00000 53 -18.8551 2.00000 54 -18.8423 2.00000 55 -18.8242 2.00000 56 -18.8045 2.00000 57 -18.7904 2.00000 58 -18.7903 2.00000 59 -18.7500 2.00000 60 -18.7378 2.00000 61 -18.6981 2.00000 62 -18.6816 2.00000 63 -13.4910 2.00000 64 -13.4888 2.00000 65 -13.0747 2.00000 66 -13.0720 2.00000 67 -12.9084 2.00000 68 -12.9060 2.00000 69 -12.7679 2.00000 70 -12.7632 2.00000 71 -11.6232 2.00000 72 -11.6224 2.00000 73 -11.6045 2.00000 74 -11.6011 2.00000 75 -11.5693 2.00000 76 -11.5690 2.00000 77 -11.1719 2.00000 78 -11.1642 2.00000 79 -11.1521 2.00000 80 -11.1427 2.00000 81 -11.1295 2.00000 82 -11.1285 2.00000 83 -11.1214 2.00000 84 -11.1134 2.00000 85 -11.1020 2.00000 86 -11.0950 2.00000 87 -11.0781 2.00000 88 -11.0745 2.00000 89 -11.0510 2.00000 90 -11.0510 2.00000 91 -11.0487 2.00000 92 -11.0463 2.00000 93 -11.0371 2.00000 94 -11.0358 2.00000 95 -9.5622 2.00000 96 -9.3769 2.00000 97 -9.3297 2.00000 98 -9.1515 2.00000 99 -8.9932 2.00000 100 -8.8195 2.00000 101 -8.8120 2.00000 102 -8.6494 2.00000 103 -8.0504 2.00000 104 -7.9962 2.00000 105 -7.8166 2.00000 106 -7.8144 2.00000 107 -7.7633 2.00000 108 -7.7241 2.00000 109 -7.6896 2.00000 110 -7.6727 2.00000 111 -7.5895 2.00000 112 -7.5524 2.00000 113 -7.5327 2.00000 114 -7.5104 2.00000 115 -7.4629 2.00000 116 -7.4332 2.00000 117 -7.4320 2.00000 118 -7.4002 2.00000 119 -7.3622 2.00000 120 -7.3293 2.00000 121 -7.2909 2.00000 122 -7.2131 2.00000 123 -7.1678 2.00000 124 -7.1335 2.00000 125 -7.0493 2.00000 126 -6.9395 2.00000 127 -6.9381 2.00000 128 -6.9329 2.00000 129 -6.8372 2.00000 130 -6.7566 2.00000 131 -6.6975 2.00000 132 -6.6737 2.00000 133 -6.6575 2.00000 134 -6.5995 2.00000 135 -6.5573 2.00000 136 -6.5101 2.00000 137 -6.4226 2.00000 138 -6.3146 2.00000 139 -6.2966 2.00000 140 -6.2583 2.00000 141 -6.2475 2.00000 142 -6.1890 2.00000 143 -6.1381 2.00000 144 -6.0786 2.00000 145 -5.9302 2.00000 146 -5.8716 2.00000 147 -5.7213 2.00000 148 -5.7003 2.00000 149 -5.4212 2.00000 150 -5.3314 2.00000 151 -5.2731 2.00000 152 -5.2114 2.00000 153 -5.0572 2.00000 154 -5.0063 2.00000 155 -4.8967 2.00000 156 -4.7773 2.00000 157 -4.7291 2.00000 158 -4.7220 2.00000 159 -4.7013 2.00000 160 -4.6886 2.00000 161 -4.6153 2.00000 162 -4.5781 2.00000 163 -4.5486 2.00000 164 -4.4634 2.00000 165 -4.3283 2.00000 166 -4.3105 2.00000 167 -4.2591 2.00000 168 -4.2144 2.00000 169 -3.9068 2.00000 170 -3.8631 2.00000 171 -3.8240 2.00000 172 -3.7605 2.00000 173 -3.6812 2.00000 174 -3.6688 2.00000 175 -3.5551 2.00000 176 -3.5532 2.00000 177 -3.4290 2.00000 178 -3.4071 2.00000 179 -3.3383 2.00000 180 -3.3103 2.00000 181 -3.3042 2.00000 182 -3.3011 2.00000 183 -3.2710 2.00000 184 -3.2364 2.00000 185 -3.2202 2.00000 186 -3.1849 2.00000 187 -3.1596 2.00000 188 -3.1417 2.00000 189 -3.1262 2.00000 190 -3.1261 2.00000 191 -3.0834 2.00000 192 -3.0772 2.00000 193 -3.0605 2.00000 194 -3.0161 2.00000 195 -2.8970 2.00000 196 -2.8909 2.00000 197 -2.8376 2.00000 198 -2.7965 2.00000 199 -2.7865 2.00000 200 -2.7742 2.00000 201 -2.7386 2.00000 202 -2.7333 2.00000 203 -2.6007 2.00000 204 -2.5866 2.00000 205 -2.5721 2.00000 206 -2.5581 2.00000 207 -2.4775 2.00000 208 -2.4757 2.00000 209 -2.3981 2.00000 210 -2.3175 2.00000 211 -2.3077 2.00000 212 -2.2730 2.00000 213 -2.2701 2.00000 214 -2.2620 2.00000 215 -2.2614 2.00000 216 -2.2143 2.00000 217 -2.1683 2.00000 218 -2.1313 2.00000 219 -2.0125 2.00000 220 -1.9470 2.00000 221 -1.8826 2.00000 222 -1.8558 2.00000 223 -1.8506 2.00000 224 -1.8436 2.00000 225 -1.7890 2.00000 226 -1.7602 2.00000 227 -1.7568 2.00000 228 -1.7515 2.00000 229 -1.6260 2.00000 230 -1.6055 2.00000 231 -1.6008 2.00000 232 -1.5922 2.00000 233 -1.5383 2.00000 234 -1.5111 2.00000 235 -1.4388 2.00000 236 -1.4326 2.00000 237 -1.4161 2.00000 238 -1.3725 2.00000 239 -1.3722 2.00000 240 -1.3278 2.00000 241 -1.3254 2.00000 242 -1.3189 2.00000 243 -1.3118 2.00000 244 -1.2940 2.00000 245 -1.2455 2.00000 246 -1.2430 2.00000 247 -1.2142 2.00000 248 -1.1720 2.00000 249 -1.1349 2.00000 250 -1.1301 2.00000 251 -1.0786 2.00000 252 -1.0762 2.00000 253 -1.0681 2.00000 254 -1.0472 2.00000 255 -1.0091 2.00000 256 -0.9958 2.00000 257 -0.9722 2.00000 258 -0.9696 2.00000 259 -0.9555 2.00000 260 -0.9526 2.00000 261 -0.9456 2.00000 262 -0.9286 2.00000 263 -0.9109 2.00000 264 -0.8987 2.00000 265 -0.8244 2.00000 266 -0.7921 2.00000 267 -0.7874 2.00000 268 -0.7309 2.00000 269 -0.7157 2.00000 270 -0.6941 2.00000 271 -0.6714 2.00000 272 -0.6465 2.00000 273 -0.6457 2.00000 274 -0.6256 2.00000 275 -0.5859 2.00000 276 -0.5639 2.00000 277 -0.5218 2.00000 278 -0.4448 2.00000 279 -0.3722 2.00000 280 -0.3337 2.00000 281 5.4926 0.00000 282 5.6746 0.00000 283 5.8877 0.00000 284 5.8922 0.00000 285 6.1214 0.00000 286 6.1872 0.00000 287 6.3793 0.00000 288 6.7706 0.00000 289 6.9478 0.00000 290 6.9502 0.00000 291 7.1437 0.00000 292 7.1626 0.00000 293 7.2010 0.00000 294 7.2150 0.00000 295 7.3258 0.00000 296 7.3548 0.00000 297 7.4264 0.00000 298 7.4456 0.00000 299 7.5623 0.00000 300 7.5772 0.00000 301 7.6514 0.00000 302 7.6637 0.00000 303 7.7055 0.00000 304 7.7499 0.00000 305 7.7741 0.00000 306 7.7993 0.00000 307 7.8545 0.00000 308 7.8731 0.00000 309 7.8976 0.00000 310 7.9402 0.00000 311 7.9638 0.00000 312 8.0008 0.00000 313 8.0277 0.00000 314 8.0696 0.00000 315 8.1150 0.00000 316 8.1297 0.00000 317 8.1353 0.00000 318 8.1822 0.00000 319 8.1883 0.00000 320 8.2530 0.00000 321 8.2646 0.00000 322 8.2939 0.00000 323 8.3153 0.00000 324 8.3870 0.00000 325 8.3992 0.00000 326 8.4244 0.00000 327 8.5040 0.00000 328 8.5208 0.00000 329 8.5579 0.00000 330 8.6568 0.00000 331 8.6772 0.00000 332 8.6816 0.00000 333 8.7008 0.00000 334 8.7260 0.00000 335 8.7394 0.00000 336 8.8062 0.00000 337 8.8298 0.00000 338 8.8423 0.00000 339 8.8713 0.00000 340 8.9378 0.00000 341 8.9494 0.00000 342 8.9732 0.00000 343 8.9828 0.00000 344 9.0468 0.00000 345 9.0473 0.00000 346 9.0774 0.00000 347 9.1227 0.00000 348 9.1747 0.00000 349 9.2057 0.00000 350 9.2064 0.00000 351 9.2377 0.00000 352 9.2464 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.125 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.125 -2.143 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.757 0.000 -0.000 -16.510 0.000 -0.000 -0.001 -0.001 0.000 -16.758 0.001 0.000 -16.511 0.001 -0.001 -0.002 -0.000 0.001 -16.759 -0.000 0.001 -16.512 -0.000 -0.000 -16.510 0.000 -0.000 -16.259 0.000 -0.000 -0.001 -0.001 0.000 -16.511 0.001 0.000 -16.261 0.001 -0.001 -0.002 -0.000 0.001 -16.512 -0.000 0.001 -16.262 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.029 0.000 0.020 0.029 0.000 0.000 0.000 -0.001 0.001 -0.006 0.217 0.000 0.088 0.033 0.000 -0.076 -0.017 0.000 0.000 0.003 0.000 -0.001 0.000 0.000 3.336 0.000 0.000 -1.309 0.000 0.000 0.032 0.013 0.000 0.000 0.000 -0.019 0.088 0.000 3.295 0.018 0.000 -1.287 -0.009 0.000 0.000 0.035 -0.016 -0.009 -0.029 0.033 0.000 0.018 3.201 0.000 -0.009 -1.200 0.000 0.000 -0.023 -0.012 -0.001 0.000 0.000 -1.309 0.000 0.000 1.294 0.000 0.000 -0.025 -0.011 0.000 0.000 0.000 0.020 -0.076 0.000 -1.287 -0.009 0.000 1.289 0.001 0.000 0.000 -0.028 0.016 0.008 0.029 -0.017 0.000 -0.009 -1.200 0.000 0.001 1.208 0.000 0.000 0.018 0.012 0.004 0.000 0.000 0.032 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.013 0.000 0.000 -0.011 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.016 -0.012 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.009 -0.001 0.000 0.008 0.004 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2984276 Edisp (eV): -12.58041 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1155.90192 1155.90192 1155.90192 Ewald -5218.42511 -8178.46879 -7470.87103 -0.00000 -0.00000 428.47471 Hartree 5999.04877 3916.78973 4280.56683 -0.00001 -0.00000 293.21719 E(xc) -2509.77853 -2513.79006 -2511.92529 0.00014 0.00002 1.19648 Local -9064.67008 -4205.44926 -5129.00619 0.00173 0.00002 -695.15313 n-local -688.32212 -695.99771 -691.20476 -0.01494 0.00060 -1.22306 augment 157.46183 168.82317 158.00910 -0.00108 0.00017 -1.11261 Kinetic 10182.42307 10367.03655 10221.59615 0.06226 -0.00030 -25.80142 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.81879 -14.43643 -13.69909 -0.00000 0.00000 0.35290 ------------------------------------------------------------------------------------- Total -0.17903 0.40912 -0.63235 0.00000 0.00000 -0.04894 in kB -0.19202 0.43879 -0.67821 0.00000 0.00000 -0.05249 external pressure = -0.14 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.84 direct lattice vectors reciprocal lattice vectors 19.696064172 0.000000000 -0.082286823 0.050790613 -0.062382863 0.004559251 9.848032086 8.015021726 -0.041143411 0.000000000 0.124765725 0.000000000 -0.849753480 0.000000000 9.466357685 0.000441500 0.000000000 0.105676882 length of vectors 19.696236061 12.697480144 9.504420488 0.080573536 0.124765725 0.105677804 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.137E-05 0.563E+02 0.131E+03 0.117E-11 -.569E+02 0.679E+00 0.000E+00 0.535E+00 0.524E-02 0.662E-07 -.168E-02 0.132E+03 -.137E-05 -.563E+02 -.131E+03 -.153E-11 0.569E+02 -.679E+00 0.000E+00 -.535E+00 -.524E-02 -.662E-07 0.168E-02 -.134E+03 -.186E-05 0.524E+02 0.133E+03 0.161E-10 -.530E+02 0.110E+01 -.169E-20 0.534E+00 0.240E-02 -.206E-06 0.237E-02 0.134E+03 0.186E-05 -.524E+02 -.133E+03 -.173E-10 0.530E+02 -.110E+01 0.169E-20 -.534E+00 -.240E-02 0.206E-06 -.237E-02 -.329E+02 -.764E+02 -.646E+02 0.324E+02 0.757E+02 0.653E+02 0.445E+00 0.612E+00 -.567E+00 0.434E-03 0.809E-05 -.768E-03 0.329E+02 -.764E+02 0.646E+02 -.324E+02 0.757E+02 -.653E+02 -.445E+00 0.612E+00 0.567E+00 -.434E-03 0.794E-05 0.768E-03 0.329E+02 0.764E+02 0.646E+02 -.324E+02 -.757E+02 -.653E+02 -.445E+00 -.612E+00 0.567E+00 -.434E-03 -.809E-05 0.768E-03 -.329E+02 0.764E+02 -.646E+02 0.324E+02 -.757E+02 0.653E+02 0.445E+00 -.612E+00 -.567E+00 0.434E-03 -.794E-05 -.768E-03 -.722E-12 -.678E-13 -.203E-11 0.339E-12 -.309E-12 -.298E-12 0.252E-28 0.000E+00 0.000E+00 -.230E-12 -.498E-12 -.804E-12 -.268E-13 0.200E-12 0.392E-13 0.296E-11 -.680E-12 0.399E-11 -.907E-29 0.000E+00 0.000E+00 -.525E-12 0.361E-12 -.148E-12 -.574E-13 -.279E-13 -.150E-13 -.647E-12 -.339E-13 0.262E-12 0.521E-28 0.000E+00 -.126E-28 -.362E-12 -.281E-12 -.125E-11 -.458E-12 -.290E-12 0.191E-11 -.200E-12 0.412E-12 0.101E-11 0.110E-28 0.000E+00 0.000E+00 0.136E-12 -.850E-13 0.907E-12 -.197E+01 0.452E+01 0.774E+01 0.191E+01 -.445E+01 -.847E+01 0.604E-01 -.442E-01 0.704E+00 0.312E-03 0.584E-03 0.261E-03 0.197E+01 0.452E+01 -.774E+01 -.191E+01 -.445E+01 0.847E+01 -.604E-01 -.442E-01 -.704E+00 -.312E-03 0.584E-03 -.261E-03 0.197E+01 -.452E+01 -.774E+01 -.191E+01 0.445E+01 0.847E+01 -.604E-01 0.442E-01 -.704E+00 -.312E-03 -.584E-03 -.261E-03 -.197E+01 -.452E+01 0.774E+01 0.191E+01 0.445E+01 -.847E+01 0.604E-01 0.442E-01 0.704E+00 0.312E-03 -.584E-03 0.261E-03 -.633E+02 -.363E+01 -.174E+01 0.624E+02 0.214E+01 0.300E+01 0.880E+00 0.151E+01 -.129E+01 0.119E-02 0.688E-03 0.298E-03 0.633E+02 -.363E+01 0.174E+01 -.624E+02 0.214E+01 -.300E+01 -.880E+00 0.151E+01 0.129E+01 -.119E-02 0.688E-03 -.298E-03 0.633E+02 0.363E+01 0.174E+01 -.624E+02 -.214E+01 -.300E+01 -.880E+00 -.151E+01 0.129E+01 -.119E-02 -.688E-03 -.298E-03 -.633E+02 0.363E+01 -.174E+01 0.624E+02 -.214E+01 0.300E+01 0.880E+00 -.151E+01 -.129E+01 0.119E-02 -.688E-03 0.298E-03 0.388E+02 0.399E+01 0.804E+01 -.409E+02 -.387E+01 -.726E+01 0.210E+01 -.121E+00 -.763E+00 -.306E-02 0.216E-02 -.239E-02 -.388E+02 0.399E+01 -.804E+01 0.409E+02 -.387E+01 0.726E+01 -.210E+01 -.121E+00 0.763E+00 0.306E-02 0.216E-02 0.239E-02 -.388E+02 -.399E+01 -.804E+01 0.409E+02 0.387E+01 0.726E+01 -.210E+01 0.121E+00 0.763E+00 0.306E-02 -.216E-02 0.239E-02 0.388E+02 -.399E+01 0.804E+01 -.409E+02 0.387E+01 -.726E+01 0.210E+01 0.121E+00 -.763E+00 -.306E-02 -.216E-02 -.239E-02 0.284E+02 -.436E-05 -.588E+02 -.288E+02 0.644E-11 0.591E+02 0.478E+00 -.542E-19 -.276E+00 -.971E-03 0.487E-07 0.433E-02 -.284E+02 0.436E-05 0.588E+02 0.288E+02 -.666E-11 -.591E+02 -.478E+00 0.542E-19 0.276E+00 0.971E-03 -.487E-07 -.433E-02 0.193E+02 -.389E-06 0.820E+02 -.195E+02 -.315E-12 -.825E+02 0.198E+00 0.000E+00 0.630E+00 -.609E-02 0.527E-07 0.174E-02 -.193E+02 0.389E-06 -.820E+02 0.195E+02 -.707E-12 0.825E+02 -.198E+00 0.000E+00 -.630E+00 0.609E-02 -.527E-07 -.174E-02 0.222E+02 -.839E+02 0.312E+02 -.224E+02 0.841E+02 -.316E+02 0.240E+00 -.158E+00 0.383E+00 0.400E-02 0.560E-04 -.403E-03 -.222E+02 -.839E+02 -.312E+02 0.224E+02 0.841E+02 0.316E+02 -.240E+00 -.158E+00 -.383E+00 -.400E-02 0.560E-04 0.403E-03 -.222E+02 0.839E+02 -.312E+02 0.224E+02 -.841E+02 0.316E+02 -.240E+00 0.158E+00 -.383E+00 -.400E-02 -.560E-04 0.403E-03 0.222E+02 0.839E+02 0.312E+02 -.224E+02 -.841E+02 -.316E+02 0.240E+00 0.158E+00 0.383E+00 0.400E-02 -.560E-04 -.403E-03 0.329E+02 -.207E+03 0.100E+03 -.430E+02 0.242E+03 -.120E+03 0.102E+02 -.348E+02 0.199E+02 -.248E-03 0.452E-02 -.226E-03 -.329E+02 -.207E+03 -.100E+03 0.430E+02 0.242E+03 0.120E+03 -.102E+02 -.348E+02 -.199E+02 0.249E-03 0.452E-02 0.227E-03 -.329E+02 0.207E+03 -.100E+03 0.430E+02 -.242E+03 0.120E+03 -.102E+02 0.348E+02 -.199E+02 0.248E-03 -.452E-02 0.226E-03 0.329E+02 0.207E+03 0.100E+03 -.430E+02 -.242E+03 -.120E+03 0.102E+02 0.348E+02 0.199E+02 -.249E-03 -.452E-02 -.227E-03 -.387E+01 0.220E+03 0.125E+03 -.554E+01 -.254E+03 -.147E+03 0.943E+01 0.347E+02 0.225E+02 -.150E-02 -.595E-04 0.148E-02 0.387E+01 0.220E+03 -.125E+03 0.554E+01 -.254E+03 0.147E+03 -.943E+01 0.347E+02 -.225E+02 0.150E-02 -.592E-04 -.148E-02 0.387E+01 -.220E+03 -.125E+03 0.554E+01 0.254E+03 0.147E+03 -.943E+01 -.347E+02 -.225E+02 0.150E-02 0.595E-04 -.148E-02 -.387E+01 -.220E+03 0.125E+03 -.554E+01 0.254E+03 -.147E+03 0.943E+01 -.347E+02 0.225E+02 -.150E-02 0.592E-04 0.148E-02 0.288E+02 -.537E+01 -.248E+03 -.432E+02 0.529E+01 0.290E+03 0.145E+02 0.706E-01 -.421E+02 0.208E-02 0.350E-02 -.460E-03 -.288E+02 -.537E+01 0.248E+03 0.432E+02 0.529E+01 -.290E+03 -.145E+02 0.706E-01 0.421E+02 -.208E-02 0.350E-02 0.460E-03 -.288E+02 0.537E+01 0.248E+03 0.432E+02 -.529E+01 -.290E+03 -.145E+02 -.706E-01 0.421E+02 -.208E-02 -.350E-02 0.460E-03 0.288E+02 0.537E+01 -.248E+03 -.432E+02 -.529E+01 0.290E+03 0.145E+02 -.706E-01 -.421E+02 0.208E-02 -.350E-02 -.460E-03 -.185E+02 -.203E+03 0.111E+03 0.106E+02 0.237E+03 -.129E+03 0.792E+01 -.339E+02 0.180E+02 0.308E-02 -.248E-02 0.926E-03 0.185E+02 -.203E+03 -.111E+03 -.106E+02 0.237E+03 0.129E+03 -.792E+01 -.339E+02 -.180E+02 -.308E-02 -.248E-02 -.927E-03 0.185E+02 0.203E+03 -.111E+03 -.106E+02 -.237E+03 0.129E+03 -.792E+01 0.339E+02 -.180E+02 -.308E-02 0.248E-02 -.926E-03 -.185E+02 0.203E+03 0.111E+03 0.106E+02 -.237E+03 -.129E+03 0.792E+01 0.339E+02 0.180E+02 0.308E-02 0.248E-02 0.927E-03 0.257E+02 0.199E+03 0.109E+03 -.369E+02 -.233E+03 -.127E+03 0.112E+02 0.342E+02 0.182E+02 -.232E-03 -.476E-02 0.705E-03 -.257E+02 0.199E+03 -.109E+03 0.369E+02 -.233E+03 0.127E+03 -.112E+02 0.342E+02 -.182E+02 0.232E-03 -.476E-02 -.705E-03 -.257E+02 -.199E+03 -.109E+03 0.369E+02 0.233E+03 0.127E+03 -.112E+02 -.342E+02 -.182E+02 0.232E-03 0.476E-02 -.705E-03 0.257E+02 -.199E+03 0.109E+03 -.369E+02 0.233E+03 -.127E+03 0.112E+02 -.342E+02 0.182E+02 -.232E-03 0.476E-02 0.705E-03 0.382E+02 0.127E+01 -.212E+03 -.496E+02 0.630E+00 0.250E+03 0.114E+02 -.189E+01 -.379E+02 0.279E-03 0.267E-02 0.894E-02 -.382E+02 0.127E+01 0.212E+03 0.496E+02 0.630E+00 -.250E+03 -.114E+02 -.189E+01 0.379E+02 -.280E-03 0.267E-02 -.894E-02 -.382E+02 -.127E+01 0.212E+03 0.496E+02 -.630E+00 -.250E+03 -.114E+02 0.189E+01 0.379E+02 -.279E-03 -.267E-02 -.894E-02 0.382E+02 -.127E+01 -.212E+03 -.496E+02 -.630E+00 0.250E+03 0.114E+02 0.189E+01 -.379E+02 0.280E-03 -.267E-02 0.894E-02 -.251E+03 -.475E+02 -.855E+01 0.292E+03 0.536E+02 0.117E+02 -.407E+02 -.619E+01 -.317E+01 -.202E-02 0.157E-03 -.655E-03 0.251E+03 -.475E+02 0.855E+01 -.292E+03 0.536E+02 -.117E+02 0.407E+02 -.619E+01 0.317E+01 0.202E-02 0.157E-03 0.655E-03 0.251E+03 0.475E+02 0.855E+01 -.292E+03 -.536E+02 -.117E+02 0.407E+02 0.619E+01 0.317E+01 0.202E-02 -.157E-03 0.655E-03 -.251E+03 0.475E+02 -.855E+01 0.292E+03 -.536E+02 0.117E+02 -.407E+02 0.619E+01 -.317E+01 -.202E-02 -.157E-03 -.655E-03 -.266E+03 0.182E+02 0.296E+01 0.312E+03 -.190E+02 -.253E+01 -.467E+02 0.816E+00 -.425E+00 0.537E-02 0.173E-03 0.772E-03 0.266E+03 0.182E+02 -.296E+01 -.312E+03 -.190E+02 0.253E+01 0.467E+02 0.816E+00 0.425E+00 -.537E-02 0.173E-03 -.772E-03 0.266E+03 -.182E+02 -.296E+01 -.312E+03 0.190E+02 0.253E+01 0.467E+02 -.816E+00 0.425E+00 -.537E-02 -.173E-03 -.772E-03 -.266E+03 -.182E+02 0.296E+01 0.312E+03 0.190E+02 -.253E+01 -.467E+02 -.816E+00 -.425E+00 0.537E-02 -.173E-03 0.772E-03 0.312E+01 0.827E-05 -.115E+03 -.152E+02 -.109E-11 0.810E+02 0.120E+02 0.271E-19 0.343E+02 -.543E-02 0.197E-06 -.553E-03 -.312E+01 -.827E-05 0.115E+03 0.152E+02 -.734E-12 -.810E+02 -.120E+02 -.271E-19 -.343E+02 0.543E-02 -.197E-06 0.553E-03 0.399E+01 0.556E-05 -.118E+03 -.101E+02 -.692E-12 0.859E+02 0.614E+01 0.271E-19 0.327E+02 0.306E-02 0.136E-06 -.216E-02 -.399E+01 -.556E-05 0.118E+03 0.101E+02 -.224E-11 -.859E+02 -.614E+01 -.271E-19 -.327E+02 -.306E-02 -.136E-06 0.216E-02 0.214E+02 0.564E+02 0.127E+01 -.246E+02 -.244E+02 -.124E+02 0.321E+01 -.320E+02 0.112E+02 0.293E-02 -.189E-02 0.236E-02 -.214E+02 0.564E+02 -.127E+01 0.246E+02 -.244E+02 0.124E+02 -.321E+01 -.320E+02 -.112E+02 -.293E-02 -.189E-02 -.236E-02 -.214E+02 -.564E+02 -.127E+01 0.246E+02 0.244E+02 0.124E+02 -.321E+01 0.320E+02 -.112E+02 -.293E-02 0.189E-02 -.236E-02 0.214E+02 -.564E+02 0.127E+01 -.246E+02 0.244E+02 -.124E+02 0.321E+01 0.320E+02 0.112E+02 0.293E-02 0.189E-02 0.236E-02 0.161E+02 -.104E+03 0.159E+03 -.502E+02 0.964E+02 -.178E+03 0.341E+02 0.800E+01 0.193E+02 -.252E-02 -.904E-03 -.526E-03 -.161E+02 -.104E+03 -.159E+03 0.502E+02 0.964E+02 0.178E+03 -.341E+02 0.800E+01 -.193E+02 0.252E-02 -.903E-03 0.526E-03 -.161E+02 0.104E+03 -.159E+03 0.502E+02 -.964E+02 0.178E+03 -.341E+02 -.800E+01 -.193E+02 0.252E-02 0.904E-03 0.526E-03 0.161E+02 0.104E+03 0.159E+03 -.502E+02 -.964E+02 -.178E+03 0.341E+02 -.800E+01 0.193E+02 -.252E-02 0.903E-03 -.526E-03 0.224E+02 0.146E+03 0.269E+02 -.565E+02 -.138E+03 -.140E+02 0.340E+02 -.781E+01 -.129E+02 0.796E-02 0.410E-02 -.885E-02 -.224E+02 0.146E+03 -.269E+02 0.565E+02 -.138E+03 0.140E+02 -.340E+02 -.781E+01 0.129E+02 -.796E-02 0.410E-02 0.885E-02 -.224E+02 -.146E+03 -.269E+02 0.565E+02 0.138E+03 0.140E+02 -.340E+02 0.781E+01 0.129E+02 -.796E-02 -.410E-02 0.885E-02 0.224E+02 -.146E+03 0.269E+02 -.565E+02 0.138E+03 -.140E+02 0.340E+02 0.781E+01 -.129E+02 0.796E-02 -.410E-02 -.885E-02 -.188E+02 0.365E+02 -.287E+02 0.396E+02 -.144E+02 0.410E+02 -.208E+02 -.221E+02 -.123E+02 0.252E-02 -.284E-02 0.355E-02 0.188E+02 0.365E+02 0.287E+02 -.396E+02 -.144E+02 -.410E+02 0.208E+02 -.221E+02 0.123E+02 -.252E-02 -.284E-02 -.355E-02 0.188E+02 -.365E+02 0.287E+02 -.396E+02 0.144E+02 -.410E+02 0.208E+02 0.221E+02 0.123E+02 -.252E-02 0.284E-02 -.355E-02 -.188E+02 -.365E+02 -.287E+02 0.396E+02 0.144E+02 0.410E+02 -.208E+02 0.221E+02 -.123E+02 0.252E-02 0.284E-02 0.355E-02 0.300E+02 0.130E-04 -.526E+02 -.586E+02 -.645E-12 0.298E+02 0.286E+02 0.271E-19 0.227E+02 0.151E-02 0.961E-07 0.132E-02 -.300E+02 -.130E-04 0.526E+02 0.586E+02 -.127E-11 -.298E+02 -.286E+02 -.271E-19 -.227E+02 -.151E-02 -.961E-07 -.132E-02 -.697E+02 0.448E-05 -.411E+02 0.775E+02 -.205E-12 0.431E+02 -.782E+01 0.169E-20 -.194E+01 0.967E-04 -.319E-08 0.243E-03 0.697E+02 -.448E-05 0.411E+02 -.775E+02 0.558E-13 -.431E+02 0.782E+01 -.169E-20 0.194E+01 -.967E-04 0.319E-08 -.243E-03 0.379E+02 0.383E-07 -.873E+02 -.424E+02 -.432E-13 0.944E+02 0.459E+01 0.169E-20 -.713E+01 0.173E-03 0.233E-07 -.107E-03 -.379E+02 -.383E-07 0.873E+02 0.424E+02 -.144E-12 -.944E+02 -.459E+01 -.169E-20 0.713E+01 -.173E-03 -.233E-07 0.107E-03 -.550E+02 0.639E-05 -.382E+02 0.620E+02 0.234E-12 0.407E+02 -.697E+01 0.000E+00 -.249E+01 0.787E-04 0.336E-07 -.154E-03 0.550E+02 -.639E-05 0.382E+02 -.620E+02 -.758E-12 -.407E+02 0.697E+01 0.000E+00 0.249E+01 -.787E-04 -.336E-07 0.154E-03 0.455E+02 -.137E-06 -.927E+02 -.504E+02 -.190E-12 0.997E+02 0.490E+01 0.424E-21 -.686E+01 0.214E-03 0.234E-07 -.648E-04 -.455E+02 0.137E-06 0.927E+02 0.504E+02 -.400E-12 -.997E+02 -.490E+01 -.424E-21 0.686E+01 -.214E-03 -.234E-07 0.648E-04 -.359E+02 0.276E+02 -.487E+02 0.403E+02 -.295E+02 0.538E+02 -.436E+01 0.190E+01 -.514E+01 0.779E-04 -.159E-03 0.153E-03 0.359E+02 0.276E+02 0.487E+02 -.403E+02 -.295E+02 -.538E+02 0.436E+01 0.190E+01 0.514E+01 -.779E-04 -.159E-03 -.153E-03 0.359E+02 -.276E+02 0.487E+02 -.403E+02 0.295E+02 -.538E+02 0.436E+01 -.190E+01 0.514E+01 -.779E-04 0.159E-03 -.153E-03 -.359E+02 -.276E+02 -.487E+02 0.403E+02 0.295E+02 0.538E+02 -.436E+01 -.190E+01 -.514E+01 0.779E-04 0.159E-03 0.153E-03 0.425E+02 0.664E+02 0.175E+02 -.471E+02 -.725E+02 -.191E+02 0.451E+01 0.613E+01 0.159E+01 0.205E-03 -.289E-03 0.106E-04 -.425E+02 0.664E+02 -.175E+02 0.471E+02 -.725E+02 0.191E+02 -.451E+01 0.613E+01 -.159E+01 -.205E-03 -.289E-03 -.106E-04 -.425E+02 -.664E+02 -.175E+02 0.471E+02 0.725E+02 0.191E+02 -.451E+01 -.613E+01 -.159E+01 -.205E-03 0.289E-03 -.106E-04 0.425E+02 -.664E+02 0.175E+02 -.471E+02 0.725E+02 -.191E+02 0.451E+01 -.613E+01 0.159E+01 0.205E-03 0.289E-03 0.106E-04 -.628E+02 -.200E+02 0.451E+02 0.698E+02 0.199E+02 -.485E+02 -.701E+01 0.149E+00 0.336E+01 0.185E-05 0.389E-04 0.292E-04 0.628E+02 -.200E+02 -.451E+02 -.698E+02 0.199E+02 0.485E+02 0.701E+01 0.149E+00 -.336E+01 -.192E-05 0.390E-04 -.292E-04 0.628E+02 0.200E+02 -.451E+02 -.698E+02 -.199E+02 0.485E+02 0.701E+01 -.149E+00 -.336E+01 -.185E-05 -.389E-04 -.292E-04 -.628E+02 0.200E+02 0.451E+02 0.698E+02 -.199E+02 -.485E+02 -.701E+01 -.149E+00 0.336E+01 0.192E-05 -.390E-04 0.292E-04 -.165E+02 -.461E+02 -.232E+02 0.175E+02 0.497E+02 0.301E+02 -.981E+00 -.365E+01 -.691E+01 -.368E-04 -.996E-04 -.212E-03 0.165E+02 -.461E+02 0.232E+02 -.175E+02 0.497E+02 -.301E+02 0.981E+00 -.365E+01 0.691E+01 0.368E-04 -.995E-04 0.212E-03 0.165E+02 0.461E+02 0.232E+02 -.175E+02 -.497E+02 -.301E+02 0.981E+00 0.365E+01 0.691E+01 0.368E-04 0.996E-04 0.212E-03 -.165E+02 0.461E+02 -.232E+02 0.175E+02 -.497E+02 0.301E+02 -.981E+00 0.365E+01 -.691E+01 -.368E-04 0.995E-04 -.212E-03 -.338E+02 0.156E+02 0.592E+02 0.370E+02 -.131E+02 -.661E+02 -.318E+01 -.259E+01 0.699E+01 0.554E-03 0.422E-04 -.399E-03 0.338E+02 0.156E+02 -.592E+02 -.370E+02 -.131E+02 0.661E+02 0.318E+01 -.259E+01 -.699E+01 -.554E-03 0.422E-04 0.399E-03 0.338E+02 -.156E+02 -.592E+02 -.370E+02 0.131E+02 0.661E+02 0.318E+01 0.259E+01 -.699E+01 -.554E-03 -.422E-04 0.399E-03 -.338E+02 -.156E+02 0.592E+02 0.370E+02 0.131E+02 -.661E+02 -.318E+01 0.259E+01 0.699E+01 0.554E-03 -.422E-04 -.399E-03 -.443E+02 0.665E+02 -.139E+02 0.491E+02 -.723E+02 0.170E+02 -.475E+01 0.576E+01 -.312E+01 0.117E-02 -.876E-03 -.354E-03 0.443E+02 0.665E+02 0.139E+02 -.491E+02 -.723E+02 -.170E+02 0.475E+01 0.576E+01 0.312E+01 -.117E-02 -.876E-03 0.354E-03 0.443E+02 -.665E+02 0.139E+02 -.491E+02 0.723E+02 -.170E+02 0.475E+01 -.576E+01 0.312E+01 -.117E-02 0.876E-03 0.354E-03 -.443E+02 -.665E+02 -.139E+02 0.491E+02 0.723E+02 0.170E+02 -.475E+01 -.576E+01 -.312E+01 0.117E-02 0.876E-03 -.354E-03 -.933E+00 0.805E+02 -.513E+01 0.146E+01 -.881E+02 0.480E+01 -.549E+00 0.765E+01 0.323E+00 0.182E-03 0.161E-03 0.287E-03 0.933E+00 0.805E+02 0.513E+01 -.146E+01 -.881E+02 -.480E+01 0.549E+00 0.765E+01 -.323E+00 -.182E-03 0.161E-03 -.287E-03 0.933E+00 -.805E+02 0.513E+01 -.146E+01 0.881E+02 -.480E+01 0.549E+00 -.765E+01 -.323E+00 -.182E-03 -.161E-03 -.287E-03 -.933E+00 -.805E+02 -.513E+01 0.146E+01 0.881E+02 0.480E+01 -.549E+00 -.765E+01 0.323E+00 0.182E-03 -.161E-03 0.287E-03 0.429E+02 -.104E+02 0.221E+02 -.494E+02 0.121E+02 -.261E+02 0.646E+01 -.170E+01 0.397E+01 0.301E-03 -.592E-04 0.181E-03 -.429E+02 -.104E+02 -.221E+02 0.494E+02 0.121E+02 0.261E+02 -.646E+01 -.170E+01 -.397E+01 -.301E-03 -.592E-04 -.181E-03 -.429E+02 0.104E+02 -.221E+02 0.494E+02 -.121E+02 0.261E+02 -.646E+01 0.170E+01 -.397E+01 -.301E-03 0.592E-04 -.181E-03 0.429E+02 0.104E+02 0.221E+02 -.494E+02 -.121E+02 -.261E+02 0.646E+01 0.170E+01 0.397E+01 0.301E-03 0.592E-04 0.181E-03 -.591E+02 0.445E-05 0.178E+02 0.660E+02 -.123E-11 -.204E+02 -.693E+01 0.000E+00 0.263E+01 0.606E-04 0.127E-07 0.504E-04 0.591E+02 -.445E-05 -.178E+02 -.660E+02 0.105E-11 0.204E+02 0.693E+01 0.000E+00 -.263E+01 -.606E-04 -.127E-07 -.504E-04 0.125E+02 0.138E-05 -.803E+02 -.129E+02 -.946E-13 0.884E+02 0.353E+00 -.424E-21 -.811E+01 0.251E-03 0.111E-07 0.262E-03 -.125E+02 -.138E-05 0.803E+02 0.129E+02 0.424E-12 -.884E+02 -.353E+00 0.424E-21 0.811E+01 -.251E-03 -.111E-07 -.262E-03 ----------------------------------------------------------------------------------------------- -.115E-09 -.498E-11 0.352E-09 -.272E-12 -.477E-12 0.441E-12 0.426E-13 0.622E-14 -.178E-14 -.935E-11 -.215E-10 -.292E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35652 0.00000 3.86746 0.003524 0.000000 -0.006149 5.48979 0.00000 5.51661 -0.003524 0.000000 0.006149 2.97901 0.00000 8.96819 0.000483 0.000000 -0.024434 15.86731 0.00000 0.41588 -0.000483 0.000000 0.024434 22.82354 4.92906 7.87039 0.003334 0.000481 -0.002966 15.71883 4.92906 1.43139 -0.003334 0.000481 0.002966 5.87080 3.08596 1.47254 -0.003334 -0.000481 0.002966 12.97551 3.08596 7.91153 0.003334 -0.000481 -0.002966 9.42316 0.00000 4.69204 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.49914 4.00751 4.71261 -0.000000 0.000000 0.000000 14.34717 4.00751 4.67146 -0.000000 0.000000 0.000000 19.50071 3.99268 2.20861 -0.001897 0.007246 -0.003222 19.04166 3.99268 7.09317 0.001897 0.007246 0.003222 9.19363 4.02234 7.13432 0.001897 -0.007246 0.003222 9.65268 4.02234 2.24975 -0.001897 -0.007246 -0.003222 21.14641 5.30388 4.81960 0.015552 0.012237 -0.011327 17.39596 5.30388 4.48219 -0.015552 0.012237 0.011327 7.54793 2.71114 4.52333 -0.015552 -0.012237 0.011327 11.29838 2.71114 4.86074 0.015552 -0.012237 -0.011327 16.91103 2.73004 9.24399 -0.000521 -0.005497 0.024009 21.63134 2.73004 0.05779 0.000521 -0.005497 -0.024009 11.78331 5.28499 0.09894 0.000521 0.005497 -0.024009 7.06300 5.28499 9.28513 -0.000521 0.005497 0.024009 3.75490 0.00000 2.72824 0.000874 0.000000 -0.003663 15.09141 0.00000 6.65583 -0.000874 0.000000 0.003663 2.16840 0.00000 5.96785 -0.007279 0.000000 -0.002317 16.67791 0.00000 3.41622 0.007279 0.000000 0.002317 23.18743 6.24300 1.14594 0.009182 0.005783 0.006169 15.35494 6.24300 8.15585 -0.009182 0.005783 -0.006169 5.50691 1.77202 8.19699 -0.009182 -0.005783 -0.006169 13.33940 1.77202 1.18708 0.009182 -0.005783 0.006169 20.30348 3.83900 8.65499 -0.012840 0.023479 0.006943 18.23889 3.83900 0.64679 0.012840 0.023479 -0.006943 8.39086 4.17602 0.68793 0.012840 -0.023479 -0.006943 10.45545 4.17602 8.69614 -0.012840 -0.023479 0.006943 20.70732 4.16902 3.96462 -0.003311 0.013453 0.014350 17.83505 4.16902 5.33717 0.003311 0.013453 -0.014350 7.98702 3.84600 5.37831 0.003311 -0.013453 -0.014350 10.85929 3.84600 4.00576 -0.003311 -0.013453 0.014350 20.57817 5.16505 6.17229 0.018401 0.005743 -0.037899 17.96421 5.16505 3.12950 -0.018401 0.005743 0.037899 8.11618 2.84997 3.17064 -0.018401 -0.005743 0.037899 10.73013 2.84997 6.21343 0.018401 -0.005743 -0.037899 20.71275 6.59807 4.19140 -0.022726 0.003171 0.004526 17.82962 6.59807 5.11038 0.022726 0.003171 -0.004526 7.98159 1.41696 5.15152 0.022726 -0.003171 -0.004526 10.86472 1.41696 4.23255 -0.022726 -0.003171 0.004526 20.27209 1.43268 8.99353 -0.010299 -0.035997 -0.011400 18.27029 1.43268 0.30826 0.010299 -0.035997 0.011400 8.42226 6.58234 0.34940 0.010299 0.035997 0.011400 10.42405 6.58234 9.03467 -0.010299 0.035997 -0.011400 21.11573 2.96088 1.44759 0.000160 0.005740 0.004173 17.42665 2.96088 7.85420 -0.000160 0.005740 -0.004173 7.57861 5.05414 7.89534 -0.000160 -0.005740 -0.004173 11.26770 5.05414 1.48873 0.000160 -0.005740 0.004173 22.63320 5.35982 4.90091 -0.007038 -0.020077 0.009416 15.90918 5.35982 4.40088 0.007038 -0.020077 -0.009416 6.06114 2.65520 4.44202 0.007038 0.020077 -0.009416 12.78517 2.65520 4.94205 -0.007038 0.020077 0.009416 3.40804 2.69868 0.14917 0.011660 0.016551 0.029275 15.43827 2.69868 9.23490 -0.011660 0.016551 -0.029275 25.28631 5.31634 9.19375 -0.011660 -0.016551 -0.029275 13.25607 5.31634 0.10803 0.011660 -0.016551 0.029275 0.60457 0.00000 2.00076 -0.029074 0.000000 -0.016254 18.24174 0.00000 7.38331 0.029074 0.000000 0.016254 9.97410 0.00000 6.64798 0.007894 0.000000 0.006736 8.87221 0.00000 2.73609 -0.007894 0.000000 -0.006736 3.64234 2.74239 6.11668 0.000058 -0.000438 -0.000946 15.20397 2.74239 3.26739 -0.000058 -0.000438 0.000946 25.05200 5.27264 3.22625 -0.000058 0.000438 0.000946 13.49037 5.27264 6.07553 0.000058 0.000438 -0.000946 20.21725 5.82445 1.57245 -0.023209 0.009896 -0.021593 18.32512 5.82445 7.72933 0.023209 0.009896 0.021593 8.47709 2.19057 7.77047 0.023209 -0.009896 0.021593 10.36922 2.19057 1.61360 -0.023209 -0.009896 -0.021593 19.81522 2.38176 6.04185 0.000300 -0.011744 0.005463 18.72716 2.38176 3.25993 -0.000300 -0.011744 -0.005463 8.87913 5.63327 3.30108 -0.000300 0.011744 -0.005463 9.96719 5.63327 6.08300 0.000300 0.011744 0.005463 3.58420 3.00749 3.19367 0.001695 -0.003478 0.012323 15.26211 3.00749 6.19040 -0.001695 -0.003478 -0.012323 25.11014 5.00753 6.14925 -0.001695 0.003478 -0.012323 13.43224 5.00753 3.15253 0.001695 0.003478 0.012323 12.32483 0.00000 7.80557 -0.015274 0.000000 0.014270 6.52148 0.00000 1.57850 0.015274 0.000000 -0.014270 1.55307 0.00000 2.25567 0.000905 0.000000 0.011905 17.29324 0.00000 7.12840 -0.000905 0.000000 -0.011905 0.09232 0.00000 2.82488 -0.027369 0.000000 0.011396 18.75399 0.00000 6.55919 0.027369 0.000000 -0.011396 10.90857 0.00000 6.99883 0.017142 0.000000 0.010732 7.93774 0.00000 2.38524 -0.017142 0.000000 -0.010732 9.41401 0.00000 7.44224 -0.011669 0.000000 0.000563 9.43230 0.00000 1.94183 0.011669 0.000000 -0.000563 4.26386 2.44673 6.85228 0.001167 -0.002310 0.000005 14.58245 2.44673 2.53179 -0.001167 -0.002310 -0.000005 24.43048 5.56829 2.49065 -0.001167 0.002310 -0.000005 14.11189 5.56829 6.81114 0.001167 0.002310 0.000005 3.08080 1.95215 5.92385 -0.017348 -0.000823 -0.002271 15.76551 1.95215 3.46022 0.017348 -0.000823 0.002271 25.61354 6.06287 3.41908 0.017348 0.000823 0.002271 12.92883 6.06287 5.88271 -0.017348 0.000823 -0.002271 21.12064 5.80955 1.16735 -0.003965 -0.023322 -0.007215 17.42173 5.80955 8.13443 0.003965 -0.023322 0.007215 7.57370 2.20547 8.17557 0.003965 0.023322 0.007215 11.27261 2.20547 1.20850 -0.003965 0.023322 -0.007215 20.36277 6.27914 2.43716 0.017325 -0.014136 -0.003341 18.17961 6.27914 6.86463 -0.017325 -0.014136 0.003341 8.33158 1.73588 6.90577 -0.017325 0.014136 0.003341 10.51473 1.73588 2.47830 0.017325 0.014136 -0.003341 20.22122 2.68613 5.19928 0.027124 -0.014036 0.011770 18.32115 2.68613 4.10251 -0.027124 -0.014036 -0.011770 8.47312 5.32889 4.14365 -0.027124 0.014036 -0.011770 10.37319 5.32889 5.24042 0.027124 0.014036 0.011770 20.40878 1.68913 6.40534 -0.004347 -0.000854 -0.017099 18.13360 1.68913 2.89644 0.004347 -0.000854 0.017099 8.28557 6.32589 2.93758 0.004347 0.000854 0.017099 10.56074 6.32589 6.44649 -0.004347 0.000854 -0.017099 3.64743 2.02058 3.14632 0.008273 -0.005498 0.007514 15.19888 2.02058 6.23775 -0.008273 -0.005498 -0.007514 25.04691 5.99444 6.19660 -0.008273 0.005498 -0.007514 13.49546 5.99444 3.10518 0.008273 0.005498 0.007514 22.45401 3.21188 2.60252 -0.006963 0.005798 0.007170 16.08837 3.21188 6.69927 0.006963 0.005798 -0.007170 6.24034 4.80314 6.74041 0.006963 -0.005798 -0.007170 12.60597 4.80314 2.64366 -0.006963 -0.005798 0.007170 13.26567 0.00000 7.48285 -0.006601 0.000000 0.019325 5.58064 0.00000 1.90122 0.006601 0.000000 -0.019325 12.31350 0.00000 8.78681 -0.016570 0.000000 0.014143 6.53281 0.00000 0.59726 0.016570 0.000000 -0.014143 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3010113035 eV energy without entropy= -689.3010113035 energy(sigma->0) = -689.30101130 d Force = 0.1512273E-02[ 0.104E-02, 0.198E-02] d Energy = 0.1623781E-02-0.112E-03 d Force =-0.1741159E+00[-0.176E+00,-0.172E+00] d Ewald = 0.2263547E+00-0.400E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001624 1 .order -0.001602 -0.002096 -0.001107 (g-gl).g = 0.768E-02 g.g = 0.776E-02 gl.gl = 0.593E-02 g(Force) = 0.745E-02 g(Stress)= 0.312E-03 ortho =-0.538E-04 gamma = 1.29515 trial = 0.27255 opt step = 0.57793 (harmonic = 0.57793) maximal distance =0.01186364 next E = -689.301610 (d E = -0.00222) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2371471E-02 (-0.1008642E+00) number of electron 560.0000042 magnetization augmentation part 35.1226776 magnetization free energy = -0.676718226583E+03 energy without entropy= -0.676718226583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1978166E-02 (-0.2359593E-02) number of electron 560.0000042 magnetization augmentation part 35.1265644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9419 0.9419 free energy = -0.676720204748E+03 energy without entropy= -0.676720204748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1343454E-03 (-0.4375331E-04) number of electron 560.0000042 magnetization augmentation part 35.1272749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5345 1.0462 2.0228 free energy = -0.676720070403E+03 energy without entropy= -0.676720070403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2501300E-04 (-0.3846517E-04) number of electron 560.0000042 magnetization augmentation part 35.1270220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4056 2.2877 0.9645 0.9645 free energy = -0.676720045390E+03 energy without entropy= -0.676720045390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1028529E-05 (-0.6521299E-05) number of electron 560.0000042 magnetization augmentation part 35.1270220 magnetization free energy = -0.676720046419E+03 energy without entropy= -0.676720046419E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3838 2 -35.3838 3 -34.8656 4 -34.8656 5 -34.8188 6 -34.8188 7 -34.8188 8 -34.8188 9 -39.0072 10 -38.7574 11 -38.9068 12 -38.9068 13 -38.8594 14 -38.8594 15 -38.8594 16 -38.8594 17 -95.1116 18 -95.1116 19 -95.1116 20 -95.1116 21 -94.6184 22 -94.6184 23 -94.6184 24 -94.6184 25 -93.8100 26 -93.8100 27 -93.4812 28 -93.4812 29 -93.1349 30 -93.1349 31 -93.1349 32 -93.1349 33 -74.2242 34 -74.2242 35 -74.2242 36 -74.2242 37 -74.6664 38 -74.6664 39 -74.6664 40 -74.6664 41 -74.5602 42 -74.5602 43 -74.5602 44 -74.5602 45 -74.8036 46 -74.8036 47 -74.8036 48 -74.8036 49 -74.2324 50 -74.2324 51 -74.2324 52 -74.2324 53 -74.3193 54 -74.3193 55 -74.3193 56 -74.3193 57 -74.6904 58 -74.6904 59 -74.6904 60 -74.6904 61 -73.9744 62 -73.9744 63 -73.9744 64 -73.9744 65 -74.9727 66 -74.9727 67 -74.8163 68 -74.8163 69 -75.0697 70 -75.0697 71 -75.0697 72 -75.0697 73 -74.6606 74 -74.6606 75 -74.6606 76 -74.6606 77 -75.1357 78 -75.1357 79 -75.1357 80 -75.1357 81 -74.9395 82 -74.9395 83 -74.9395 84 -74.9395 85 -75.0466 86 -75.0466 87 -38.5028 88 -38.5028 89 -38.9327 90 -38.9327 91 -37.9837 92 -37.9837 93 -38.8626 94 -38.8626 95 -38.1584 96 -38.1584 97 -38.1584 98 -38.1584 99 -38.6256 100 -38.6256 101 -38.6256 102 -38.6256 103 -38.0142 104 -38.0142 105 -38.0142 106 -38.0142 107 -38.3198 108 -38.3199 109 -38.3198 110 -38.3199 111 -38.6975 112 -38.6975 113 -38.6975 114 -38.6975 115 -38.6913 116 -38.6913 117 -38.6913 118 -38.6913 119 -38.4429 120 -38.4430 121 -38.4429 122 -38.4430 123 -38.1754 124 -38.1754 125 -38.1754 126 -38.1754 127 -38.5055 128 -38.5055 129 -38.7236 130 -38.7236 E-fermi : -0.0641 XC(G=0): -8.6405 alpha+bet : -7.8876 Fermi energy: -0.0641346413 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1053 2.00000 2 -28.1053 2.00000 3 -27.6118 2.00000 4 -27.6116 2.00000 5 -27.5582 2.00000 6 -27.5581 2.00000 7 -27.5515 2.00000 8 -27.5515 2.00000 9 -23.5679 2.00000 10 -23.5579 2.00000 11 -23.4937 2.00000 12 -23.4901 2.00000 13 -23.0526 2.00000 14 -23.0475 2.00000 15 -22.9961 2.00000 16 -22.9916 2.00000 17 -19.9454 2.00000 18 -19.9265 2.00000 19 -19.8647 2.00000 20 -19.8517 2.00000 21 -19.8022 2.00000 22 -19.7995 2.00000 23 -19.7820 2.00000 24 -19.7487 2.00000 25 -19.6819 2.00000 26 -19.6808 2.00000 27 -19.6513 2.00000 28 -19.6390 2.00000 29 -19.6299 2.00000 30 -19.6158 2.00000 31 -19.5811 2.00000 32 -19.5773 2.00000 33 -19.5631 2.00000 34 -19.5593 2.00000 35 -19.5363 2.00000 36 -19.4941 2.00000 37 -19.3700 2.00000 38 -19.3530 2.00000 39 -19.3357 2.00000 40 -19.3132 2.00000 41 -19.3121 2.00000 42 -19.3031 2.00000 43 -19.2500 2.00000 44 -19.2400 2.00000 45 -19.2322 2.00000 46 -19.2243 2.00000 47 -19.1969 2.00000 48 -19.1923 2.00000 49 -19.1463 2.00000 50 -19.1317 2.00000 51 -18.9021 2.00000 52 -18.8626 2.00000 53 -18.8425 2.00000 54 -18.8326 2.00000 55 -18.8223 2.00000 56 -18.8038 2.00000 57 -18.7867 2.00000 58 -18.7857 2.00000 59 -18.7527 2.00000 60 -18.7381 2.00000 61 -18.6998 2.00000 62 -18.6803 2.00000 63 -13.4864 2.00000 64 -13.4852 2.00000 65 -13.0875 2.00000 66 -13.0854 2.00000 67 -12.9085 2.00000 68 -12.9054 2.00000 69 -12.7684 2.00000 70 -12.7658 2.00000 71 -11.6244 2.00000 72 -11.6241 2.00000 73 -11.6060 2.00000 74 -11.6037 2.00000 75 -11.5702 2.00000 76 -11.5700 2.00000 77 -11.1711 2.00000 78 -11.1627 2.00000 79 -11.1523 2.00000 80 -11.1435 2.00000 81 -11.1310 2.00000 82 -11.1276 2.00000 83 -11.1215 2.00000 84 -11.1110 2.00000 85 -11.1020 2.00000 86 -11.0961 2.00000 87 -11.0788 2.00000 88 -11.0757 2.00000 89 -11.0528 2.00000 90 -11.0500 2.00000 91 -11.0498 2.00000 92 -11.0478 2.00000 93 -11.0381 2.00000 94 -11.0369 2.00000 95 -9.5882 2.00000 96 -9.4033 2.00000 97 -9.3517 2.00000 98 -9.1775 2.00000 99 -8.9862 2.00000 100 -8.7504 2.00000 101 -8.7465 2.00000 102 -8.6240 2.00000 103 -8.0854 2.00000 104 -8.0071 2.00000 105 -7.7834 2.00000 106 -7.7750 2.00000 107 -7.7559 2.00000 108 -7.7472 2.00000 109 -7.6763 2.00000 110 -7.6653 2.00000 111 -7.5581 2.00000 112 -7.5537 2.00000 113 -7.5178 2.00000 114 -7.4895 2.00000 115 -7.4796 2.00000 116 -7.4598 2.00000 117 -7.4291 2.00000 118 -7.4152 2.00000 119 -7.3916 2.00000 120 -7.2809 2.00000 121 -7.2776 2.00000 122 -7.2396 2.00000 123 -7.1557 2.00000 124 -7.1260 2.00000 125 -7.0651 2.00000 126 -7.0162 2.00000 127 -6.9885 2.00000 128 -6.8368 2.00000 129 -6.8356 2.00000 130 -6.7298 2.00000 131 -6.6927 2.00000 132 -6.6776 2.00000 133 -6.6687 2.00000 134 -6.6129 2.00000 135 -6.5698 2.00000 136 -6.5564 2.00000 137 -6.4134 2.00000 138 -6.3549 2.00000 139 -6.2742 2.00000 140 -6.2620 2.00000 141 -6.2389 2.00000 142 -6.1191 2.00000 143 -6.1164 2.00000 144 -6.1087 2.00000 145 -5.9056 2.00000 146 -5.8960 2.00000 147 -5.7235 2.00000 148 -5.6849 2.00000 149 -5.4435 2.00000 150 -5.3959 2.00000 151 -5.2478 2.00000 152 -5.2189 2.00000 153 -5.0305 2.00000 154 -4.9507 2.00000 155 -4.9436 2.00000 156 -4.8042 2.00000 157 -4.7898 2.00000 158 -4.7506 2.00000 159 -4.6537 2.00000 160 -4.6393 2.00000 161 -4.6094 2.00000 162 -4.5506 2.00000 163 -4.5199 2.00000 164 -4.4869 2.00000 165 -4.3561 2.00000 166 -4.3488 2.00000 167 -4.1604 2.00000 168 -4.1399 2.00000 169 -3.9103 2.00000 170 -3.8033 2.00000 171 -3.7987 2.00000 172 -3.7801 2.00000 173 -3.7007 2.00000 174 -3.6733 2.00000 175 -3.6164 2.00000 176 -3.5742 2.00000 177 -3.4956 2.00000 178 -3.4614 2.00000 179 -3.4604 2.00000 180 -3.3935 2.00000 181 -3.3337 2.00000 182 -3.2853 2.00000 183 -3.2709 2.00000 184 -3.2456 2.00000 185 -3.2308 2.00000 186 -3.2297 2.00000 187 -3.1831 2.00000 188 -3.1731 2.00000 189 -3.1039 2.00000 190 -3.1003 2.00000 191 -3.0955 2.00000 192 -3.0195 2.00000 193 -2.9552 2.00000 194 -2.9518 2.00000 195 -2.8861 2.00000 196 -2.8561 2.00000 197 -2.8378 2.00000 198 -2.8182 2.00000 199 -2.7767 2.00000 200 -2.7404 2.00000 201 -2.7397 2.00000 202 -2.7146 2.00000 203 -2.5640 2.00000 204 -2.5228 2.00000 205 -2.5209 2.00000 206 -2.4863 2.00000 207 -2.4858 2.00000 208 -2.4695 2.00000 209 -2.3814 2.00000 210 -2.3484 2.00000 211 -2.3322 2.00000 212 -2.3224 2.00000 213 -2.2853 2.00000 214 -2.2610 2.00000 215 -2.2473 2.00000 216 -2.2109 2.00000 217 -2.1604 2.00000 218 -2.1257 2.00000 219 -2.0090 2.00000 220 -1.9680 2.00000 221 -1.9339 2.00000 222 -1.9165 2.00000 223 -1.8327 2.00000 224 -1.8276 2.00000 225 -1.8008 2.00000 226 -1.7981 2.00000 227 -1.7657 2.00000 228 -1.6683 2.00000 229 -1.6481 2.00000 230 -1.6458 2.00000 231 -1.6003 2.00000 232 -1.5795 2.00000 233 -1.5583 2.00000 234 -1.5530 2.00000 235 -1.4293 2.00000 236 -1.4161 2.00000 237 -1.3866 2.00000 238 -1.3638 2.00000 239 -1.3453 2.00000 240 -1.3450 2.00000 241 -1.3075 2.00000 242 -1.3062 2.00000 243 -1.2936 2.00000 244 -1.2808 2.00000 245 -1.2485 2.00000 246 -1.2231 2.00000 247 -1.2039 2.00000 248 -1.1941 2.00000 249 -1.1584 2.00000 250 -1.1459 2.00000 251 -1.1104 2.00000 252 -1.0733 2.00000 253 -1.0703 2.00000 254 -1.0574 2.00000 255 -1.0370 2.00000 256 -0.9896 2.00000 257 -0.9805 2.00000 258 -0.9432 2.00000 259 -0.9211 2.00000 260 -0.9101 2.00000 261 -0.9003 2.00000 262 -0.8916 2.00000 263 -0.8830 2.00000 264 -0.8746 2.00000 265 -0.8544 2.00000 266 -0.8391 2.00000 267 -0.7846 2.00000 268 -0.7400 2.00000 269 -0.7071 2.00000 270 -0.6709 2.00000 271 -0.6536 2.00000 272 -0.6454 2.00000 273 -0.6249 2.00000 274 -0.6136 2.00000 275 -0.5846 2.00000 276 -0.5638 2.00000 277 -0.4755 2.00000 278 -0.4733 2.00000 279 -0.3780 2.00000 280 -0.3381 2.00000 281 4.6487 0.00000 282 5.7740 0.00000 283 5.9290 0.00000 284 6.3793 0.00000 285 6.3807 0.00000 286 6.5425 0.00000 287 6.5446 0.00000 288 6.6721 0.00000 289 6.8360 0.00000 290 6.8829 0.00000 291 7.1042 0.00000 292 7.1362 0.00000 293 7.1787 0.00000 294 7.2350 0.00000 295 7.2728 0.00000 296 7.3308 0.00000 297 7.3468 0.00000 298 7.3860 0.00000 299 7.6484 0.00000 300 7.6916 0.00000 301 7.7181 0.00000 302 7.7293 0.00000 303 7.7343 0.00000 304 7.7774 0.00000 305 7.7849 0.00000 306 7.8459 0.00000 307 7.8730 0.00000 308 7.8982 0.00000 309 7.8995 0.00000 310 7.9423 0.00000 311 7.9649 0.00000 312 7.9655 0.00000 313 7.9954 0.00000 314 8.0354 0.00000 315 8.0922 0.00000 316 8.1057 0.00000 317 8.1161 0.00000 318 8.1744 0.00000 319 8.1799 0.00000 320 8.1913 0.00000 321 8.2442 0.00000 322 8.2757 0.00000 323 8.3081 0.00000 324 8.4144 0.00000 325 8.4247 0.00000 326 8.4262 0.00000 327 8.4381 0.00000 328 8.4398 0.00000 329 8.5339 0.00000 330 8.5370 0.00000 331 8.6257 0.00000 332 8.6397 0.00000 333 8.6515 0.00000 334 8.6936 0.00000 335 8.7051 0.00000 336 8.7683 0.00000 337 8.8165 0.00000 338 8.8261 0.00000 339 8.9131 0.00000 340 8.9185 0.00000 341 8.9254 0.00000 342 8.9467 0.00000 343 8.9876 0.00000 344 9.0221 0.00000 345 9.0363 0.00000 346 9.0996 0.00000 347 9.1166 0.00000 348 9.1243 0.00000 349 9.1603 0.00000 350 9.1915 0.00000 351 9.2035 0.00000 352 9.2400 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1053 2.00000 2 -28.1053 2.00000 3 -27.6117 2.00000 4 -27.6117 2.00000 5 -27.5581 2.00000 6 -27.5581 2.00000 7 -27.5515 2.00000 8 -27.5515 2.00000 9 -23.5671 2.00000 10 -23.5587 2.00000 11 -23.4945 2.00000 12 -23.4893 2.00000 13 -23.0531 2.00000 14 -23.0470 2.00000 15 -22.9954 2.00000 16 -22.9922 2.00000 17 -19.9412 2.00000 18 -19.9315 2.00000 19 -19.8627 2.00000 20 -19.8508 2.00000 21 -19.8021 2.00000 22 -19.8014 2.00000 23 -19.7806 2.00000 24 -19.7526 2.00000 25 -19.6811 2.00000 26 -19.6790 2.00000 27 -19.6505 2.00000 28 -19.6359 2.00000 29 -19.6344 2.00000 30 -19.6130 2.00000 31 -19.5858 2.00000 32 -19.5794 2.00000 33 -19.5609 2.00000 34 -19.5597 2.00000 35 -19.5352 2.00000 36 -19.4933 2.00000 37 -19.3693 2.00000 38 -19.3536 2.00000 39 -19.3355 2.00000 40 -19.3136 2.00000 41 -19.3095 2.00000 42 -19.3053 2.00000 43 -19.2450 2.00000 44 -19.2402 2.00000 45 -19.2386 2.00000 46 -19.2245 2.00000 47 -19.2009 2.00000 48 -19.1860 2.00000 49 -19.1432 2.00000 50 -19.1354 2.00000 51 -18.9019 2.00000 52 -18.8633 2.00000 53 -18.8424 2.00000 54 -18.8331 2.00000 55 -18.8226 2.00000 56 -18.8029 2.00000 57 -18.7868 2.00000 58 -18.7849 2.00000 59 -18.7530 2.00000 60 -18.7382 2.00000 61 -18.7000 2.00000 62 -18.6802 2.00000 63 -13.4860 2.00000 64 -13.4855 2.00000 65 -13.0876 2.00000 66 -13.0851 2.00000 67 -12.9073 2.00000 68 -12.9067 2.00000 69 -12.7672 2.00000 70 -12.7667 2.00000 71 -11.6247 2.00000 72 -11.6242 2.00000 73 -11.6053 2.00000 74 -11.6044 2.00000 75 -11.5701 2.00000 76 -11.5700 2.00000 77 -11.1679 2.00000 78 -11.1677 2.00000 79 -11.1488 2.00000 80 -11.1484 2.00000 81 -11.1249 2.00000 82 -11.1242 2.00000 83 -11.1216 2.00000 84 -11.1205 2.00000 85 -11.0974 2.00000 86 -11.0971 2.00000 87 -11.0775 2.00000 88 -11.0775 2.00000 89 -11.0522 2.00000 90 -11.0519 2.00000 91 -11.0487 2.00000 92 -11.0487 2.00000 93 -11.0374 2.00000 94 -11.0373 2.00000 95 -9.5821 2.00000 96 -9.4132 2.00000 97 -9.3467 2.00000 98 -9.1909 2.00000 99 -8.9481 2.00000 100 -8.7957 2.00000 101 -8.7358 2.00000 102 -8.6173 2.00000 103 -8.0582 2.00000 104 -8.0361 2.00000 105 -7.7939 2.00000 106 -7.7802 2.00000 107 -7.7414 2.00000 108 -7.7247 2.00000 109 -7.6887 2.00000 110 -7.6299 2.00000 111 -7.6109 2.00000 112 -7.5464 2.00000 113 -7.5223 2.00000 114 -7.5185 2.00000 115 -7.4765 2.00000 116 -7.4266 2.00000 117 -7.4116 2.00000 118 -7.4060 2.00000 119 -7.3778 2.00000 120 -7.3260 2.00000 121 -7.2650 2.00000 122 -7.2100 2.00000 123 -7.1716 2.00000 124 -7.1426 2.00000 125 -7.0489 2.00000 126 -7.0174 2.00000 127 -6.9676 2.00000 128 -6.9641 2.00000 129 -6.7860 2.00000 130 -6.7238 2.00000 131 -6.6770 2.00000 132 -6.6698 2.00000 133 -6.6484 2.00000 134 -6.6072 2.00000 135 -6.5673 2.00000 136 -6.5538 2.00000 137 -6.4371 2.00000 138 -6.3474 2.00000 139 -6.2811 2.00000 140 -6.2534 2.00000 141 -6.2497 2.00000 142 -6.1234 2.00000 143 -6.1122 2.00000 144 -6.1086 2.00000 145 -5.9139 2.00000 146 -5.8884 2.00000 147 -5.7154 2.00000 148 -5.6916 2.00000 149 -5.4267 2.00000 150 -5.4063 2.00000 151 -5.2730 2.00000 152 -5.2171 2.00000 153 -5.0080 2.00000 154 -4.9876 2.00000 155 -4.8656 2.00000 156 -4.8246 2.00000 157 -4.7518 2.00000 158 -4.7252 2.00000 159 -4.7085 2.00000 160 -4.6537 2.00000 161 -4.6305 2.00000 162 -4.5482 2.00000 163 -4.4977 2.00000 164 -4.4944 2.00000 165 -4.3683 2.00000 166 -4.3549 2.00000 167 -4.1679 2.00000 168 -4.1353 2.00000 169 -3.9239 2.00000 170 -3.8127 2.00000 171 -3.7891 2.00000 172 -3.7657 2.00000 173 -3.6941 2.00000 174 -3.6806 2.00000 175 -3.6204 2.00000 176 -3.5951 2.00000 177 -3.4804 2.00000 178 -3.4766 2.00000 179 -3.4568 2.00000 180 -3.4096 2.00000 181 -3.3298 2.00000 182 -3.2893 2.00000 183 -3.2614 2.00000 184 -3.2493 2.00000 185 -3.2023 2.00000 186 -3.2003 2.00000 187 -3.1758 2.00000 188 -3.1508 2.00000 189 -3.1467 2.00000 190 -3.1032 2.00000 191 -3.0815 2.00000 192 -3.0143 2.00000 193 -2.9653 2.00000 194 -2.9466 2.00000 195 -2.9303 2.00000 196 -2.8603 2.00000 197 -2.8402 2.00000 198 -2.7874 2.00000 199 -2.7549 2.00000 200 -2.7527 2.00000 201 -2.7498 2.00000 202 -2.6981 2.00000 203 -2.5341 2.00000 204 -2.5245 2.00000 205 -2.5182 2.00000 206 -2.5055 2.00000 207 -2.4813 2.00000 208 -2.4783 2.00000 209 -2.3930 2.00000 210 -2.3499 2.00000 211 -2.3258 2.00000 212 -2.3204 2.00000 213 -2.2786 2.00000 214 -2.2553 2.00000 215 -2.2513 2.00000 216 -2.2182 2.00000 217 -2.1520 2.00000 218 -2.1342 2.00000 219 -1.9973 2.00000 220 -1.9702 2.00000 221 -1.9656 2.00000 222 -1.9363 2.00000 223 -1.8429 2.00000 224 -1.8253 2.00000 225 -1.7961 2.00000 226 -1.7760 2.00000 227 -1.7399 2.00000 228 -1.6826 2.00000 229 -1.6539 2.00000 230 -1.6524 2.00000 231 -1.5865 2.00000 232 -1.5804 2.00000 233 -1.5686 2.00000 234 -1.5188 2.00000 235 -1.4629 2.00000 236 -1.3979 2.00000 237 -1.3838 2.00000 238 -1.3787 2.00000 239 -1.3454 2.00000 240 -1.3355 2.00000 241 -1.3243 2.00000 242 -1.3081 2.00000 243 -1.2833 2.00000 244 -1.2617 2.00000 245 -1.2495 2.00000 246 -1.2478 2.00000 247 -1.1874 2.00000 248 -1.1821 2.00000 249 -1.1764 2.00000 250 -1.1264 2.00000 251 -1.0984 2.00000 252 -1.0979 2.00000 253 -1.0824 2.00000 254 -1.0616 2.00000 255 -1.0445 2.00000 256 -0.9848 2.00000 257 -0.9703 2.00000 258 -0.9415 2.00000 259 -0.9406 2.00000 260 -0.9154 2.00000 261 -0.9145 2.00000 262 -0.8901 2.00000 263 -0.8821 2.00000 264 -0.8816 2.00000 265 -0.8181 2.00000 266 -0.8131 2.00000 267 -0.7916 2.00000 268 -0.7324 2.00000 269 -0.6980 2.00000 270 -0.6693 2.00000 271 -0.6622 2.00000 272 -0.6446 2.00000 273 -0.6366 2.00000 274 -0.6256 2.00000 275 -0.5798 2.00000 276 -0.5748 2.00000 277 -0.5214 2.00000 278 -0.3982 2.00000 279 -0.3884 2.00000 280 -0.3641 2.00000 281 5.0280 0.00000 282 5.1315 0.00000 283 6.0965 0.00000 284 6.1357 0.00000 285 6.4942 0.00000 286 6.5386 0.00000 287 6.5488 0.00000 288 6.7510 0.00000 289 6.9376 0.00000 290 7.0760 0.00000 291 7.0852 0.00000 292 7.1192 0.00000 293 7.2370 0.00000 294 7.2593 0.00000 295 7.3035 0.00000 296 7.3729 0.00000 297 7.3970 0.00000 298 7.5340 0.00000 299 7.5434 0.00000 300 7.5762 0.00000 301 7.6315 0.00000 302 7.6755 0.00000 303 7.7351 0.00000 304 7.7486 0.00000 305 7.7950 0.00000 306 7.7997 0.00000 307 7.8411 0.00000 308 7.8823 0.00000 309 7.8965 0.00000 310 7.9112 0.00000 311 7.9524 0.00000 312 7.9553 0.00000 313 8.0250 0.00000 314 8.0288 0.00000 315 8.0620 0.00000 316 8.0777 0.00000 317 8.1603 0.00000 318 8.1864 0.00000 319 8.2106 0.00000 320 8.2497 0.00000 321 8.2699 0.00000 322 8.2777 0.00000 323 8.3352 0.00000 324 8.3467 0.00000 325 8.3732 0.00000 326 8.3983 0.00000 327 8.4163 0.00000 328 8.4338 0.00000 329 8.5033 0.00000 330 8.5337 0.00000 331 8.5793 0.00000 332 8.5840 0.00000 333 8.6413 0.00000 334 8.7328 0.00000 335 8.7374 0.00000 336 8.8219 0.00000 337 8.8296 0.00000 338 8.8426 0.00000 339 8.8625 0.00000 340 8.9299 0.00000 341 8.9505 0.00000 342 8.9530 0.00000 343 8.9738 0.00000 344 8.9898 0.00000 345 9.0338 0.00000 346 9.0647 0.00000 347 9.1377 0.00000 348 9.1587 0.00000 349 9.1982 0.00000 350 9.2188 0.00000 351 9.2280 0.00000 352 9.2502 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1053 2.00000 2 -28.1053 2.00000 3 -27.6118 2.00000 4 -27.6116 2.00000 5 -27.5582 2.00000 6 -27.5581 2.00000 7 -27.5515 2.00000 8 -27.5515 2.00000 9 -23.5664 2.00000 10 -23.5595 2.00000 11 -23.4953 2.00000 12 -23.4885 2.00000 13 -23.0537 2.00000 14 -23.0464 2.00000 15 -22.9949 2.00000 16 -22.9929 2.00000 17 -19.9470 2.00000 18 -19.9244 2.00000 19 -19.8627 2.00000 20 -19.8508 2.00000 21 -19.8041 2.00000 22 -19.8009 2.00000 23 -19.7769 2.00000 24 -19.7570 2.00000 25 -19.6848 2.00000 26 -19.6737 2.00000 27 -19.6508 2.00000 28 -19.6358 2.00000 29 -19.6347 2.00000 30 -19.6175 2.00000 31 -19.5853 2.00000 32 -19.5787 2.00000 33 -19.5607 2.00000 34 -19.5584 2.00000 35 -19.5362 2.00000 36 -19.4923 2.00000 37 -19.3663 2.00000 38 -19.3551 2.00000 39 -19.3354 2.00000 40 -19.3161 2.00000 41 -19.3118 2.00000 42 -19.3015 2.00000 43 -19.2430 2.00000 44 -19.2412 2.00000 45 -19.2354 2.00000 46 -19.2309 2.00000 47 -19.2041 2.00000 48 -19.1797 2.00000 49 -19.1407 2.00000 50 -19.1396 2.00000 51 -18.9016 2.00000 52 -18.8640 2.00000 53 -18.8419 2.00000 54 -18.8341 2.00000 55 -18.8228 2.00000 56 -18.8021 2.00000 57 -18.7871 2.00000 58 -18.7841 2.00000 59 -18.7532 2.00000 60 -18.7382 2.00000 61 -18.7003 2.00000 62 -18.6802 2.00000 63 -13.4868 2.00000 64 -13.4848 2.00000 65 -13.0879 2.00000 66 -13.0848 2.00000 67 -12.9079 2.00000 68 -12.9059 2.00000 69 -12.7687 2.00000 70 -12.7651 2.00000 71 -11.6253 2.00000 72 -11.6239 2.00000 73 -11.6051 2.00000 74 -11.6045 2.00000 75 -11.5702 2.00000 76 -11.5699 2.00000 77 -11.1708 2.00000 78 -11.1630 2.00000 79 -11.1526 2.00000 80 -11.1428 2.00000 81 -11.1303 2.00000 82 -11.1286 2.00000 83 -11.1210 2.00000 84 -11.1124 2.00000 85 -11.1029 2.00000 86 -11.0956 2.00000 87 -11.0790 2.00000 88 -11.0755 2.00000 89 -11.0535 2.00000 90 -11.0510 2.00000 91 -11.0493 2.00000 92 -11.0472 2.00000 93 -11.0380 2.00000 94 -11.0370 2.00000 95 -9.5827 2.00000 96 -9.4050 2.00000 97 -9.3491 2.00000 98 -9.1858 2.00000 99 -8.9554 2.00000 100 -8.7895 2.00000 101 -8.7875 2.00000 102 -8.5693 2.00000 103 -8.0746 2.00000 104 -8.0016 2.00000 105 -7.8070 2.00000 106 -7.8053 2.00000 107 -7.7289 2.00000 108 -7.7154 2.00000 109 -7.6966 2.00000 110 -7.6650 2.00000 111 -7.6042 2.00000 112 -7.5179 2.00000 113 -7.4993 2.00000 114 -7.4992 2.00000 115 -7.4686 2.00000 116 -7.4625 2.00000 117 -7.4287 2.00000 118 -7.3889 2.00000 119 -7.3600 2.00000 120 -7.3402 2.00000 121 -7.2667 2.00000 122 -7.2303 2.00000 123 -7.1928 2.00000 124 -7.1360 2.00000 125 -7.0642 2.00000 126 -7.0096 2.00000 127 -6.9432 2.00000 128 -6.9107 2.00000 129 -6.8653 2.00000 130 -6.7331 2.00000 131 -6.6649 2.00000 132 -6.6646 2.00000 133 -6.6481 2.00000 134 -6.5845 2.00000 135 -6.5750 2.00000 136 -6.5459 2.00000 137 -6.4164 2.00000 138 -6.3772 2.00000 139 -6.2775 2.00000 140 -6.2536 2.00000 141 -6.2455 2.00000 142 -6.1214 2.00000 143 -6.1206 2.00000 144 -6.1032 2.00000 145 -5.9242 2.00000 146 -5.8801 2.00000 147 -5.7066 2.00000 148 -5.6952 2.00000 149 -5.4588 2.00000 150 -5.3627 2.00000 151 -5.2954 2.00000 152 -5.2157 2.00000 153 -5.0368 2.00000 154 -4.9586 2.00000 155 -4.8755 2.00000 156 -4.7896 2.00000 157 -4.7190 2.00000 158 -4.7132 2.00000 159 -4.6949 2.00000 160 -4.6938 2.00000 161 -4.6474 2.00000 162 -4.5728 2.00000 163 -4.5441 2.00000 164 -4.4376 2.00000 165 -4.3734 2.00000 166 -4.3630 2.00000 167 -4.1720 2.00000 168 -4.1309 2.00000 169 -3.9402 2.00000 170 -3.7936 2.00000 171 -3.7798 2.00000 172 -3.7796 2.00000 173 -3.7145 2.00000 174 -3.6837 2.00000 175 -3.6025 2.00000 176 -3.5714 2.00000 177 -3.4928 2.00000 178 -3.4842 2.00000 179 -3.4355 2.00000 180 -3.4178 2.00000 181 -3.3417 2.00000 182 -3.2982 2.00000 183 -3.2529 2.00000 184 -3.2506 2.00000 185 -3.2178 2.00000 186 -3.1878 2.00000 187 -3.1830 2.00000 188 -3.1615 2.00000 189 -3.1158 2.00000 190 -3.1087 2.00000 191 -3.0659 2.00000 192 -3.0600 2.00000 193 -2.9706 2.00000 194 -2.9310 2.00000 195 -2.8884 2.00000 196 -2.8505 2.00000 197 -2.8208 2.00000 198 -2.7859 2.00000 199 -2.7844 2.00000 200 -2.7744 2.00000 201 -2.7244 2.00000 202 -2.6974 2.00000 203 -2.5636 2.00000 204 -2.5312 2.00000 205 -2.5112 2.00000 206 -2.4924 2.00000 207 -2.4864 2.00000 208 -2.4508 2.00000 209 -2.4039 2.00000 210 -2.3571 2.00000 211 -2.3500 2.00000 212 -2.2891 2.00000 213 -2.2601 2.00000 214 -2.2570 2.00000 215 -2.2552 2.00000 216 -2.2276 2.00000 217 -2.1492 2.00000 218 -2.1451 2.00000 219 -2.0120 2.00000 220 -1.9786 2.00000 221 -1.9263 2.00000 222 -1.8897 2.00000 223 -1.8485 2.00000 224 -1.8419 2.00000 225 -1.8389 2.00000 226 -1.7970 2.00000 227 -1.7429 2.00000 228 -1.6850 2.00000 229 -1.6555 2.00000 230 -1.6296 2.00000 231 -1.5901 2.00000 232 -1.5860 2.00000 233 -1.5736 2.00000 234 -1.5065 2.00000 235 -1.4378 2.00000 236 -1.4374 2.00000 237 -1.3798 2.00000 238 -1.3731 2.00000 239 -1.3492 2.00000 240 -1.3344 2.00000 241 -1.3256 2.00000 242 -1.3182 2.00000 243 -1.3170 2.00000 244 -1.2610 2.00000 245 -1.2538 2.00000 246 -1.2206 2.00000 247 -1.2142 2.00000 248 -1.1664 2.00000 249 -1.1591 2.00000 250 -1.1399 2.00000 251 -1.1109 2.00000 252 -1.0666 2.00000 253 -1.0584 2.00000 254 -1.0491 2.00000 255 -1.0188 2.00000 256 -0.9937 2.00000 257 -0.9816 2.00000 258 -0.9641 2.00000 259 -0.9625 2.00000 260 -0.9368 2.00000 261 -0.9065 2.00000 262 -0.8840 2.00000 263 -0.8833 2.00000 264 -0.8658 2.00000 265 -0.8226 2.00000 266 -0.7963 2.00000 267 -0.7851 2.00000 268 -0.7335 2.00000 269 -0.6951 2.00000 270 -0.6924 2.00000 271 -0.6627 2.00000 272 -0.6468 2.00000 273 -0.6335 2.00000 274 -0.6214 2.00000 275 -0.5839 2.00000 276 -0.5715 2.00000 277 -0.5095 2.00000 278 -0.4447 2.00000 279 -0.3837 2.00000 280 -0.3328 2.00000 281 5.2374 0.00000 282 5.3538 0.00000 283 5.3833 0.00000 284 6.0154 0.00000 285 6.4769 0.00000 286 6.6206 0.00000 287 6.8207 0.00000 288 6.8342 0.00000 289 7.0044 0.00000 290 7.0976 0.00000 291 7.1191 0.00000 292 7.1585 0.00000 293 7.1642 0.00000 294 7.3474 0.00000 295 7.3616 0.00000 296 7.3646 0.00000 297 7.3922 0.00000 298 7.4477 0.00000 299 7.5777 0.00000 300 7.5788 0.00000 301 7.6115 0.00000 302 7.6763 0.00000 303 7.7021 0.00000 304 7.7124 0.00000 305 7.7835 0.00000 306 7.8075 0.00000 307 7.8365 0.00000 308 7.8378 0.00000 309 7.8823 0.00000 310 7.8922 0.00000 311 7.9371 0.00000 312 7.9681 0.00000 313 8.0244 0.00000 314 8.0255 0.00000 315 8.1072 0.00000 316 8.1165 0.00000 317 8.1559 0.00000 318 8.1801 0.00000 319 8.2034 0.00000 320 8.2047 0.00000 321 8.2245 0.00000 322 8.2569 0.00000 323 8.3699 0.00000 324 8.3920 0.00000 325 8.3979 0.00000 326 8.4304 0.00000 327 8.4499 0.00000 328 8.5009 0.00000 329 8.5046 0.00000 330 8.5454 0.00000 331 8.5723 0.00000 332 8.6207 0.00000 333 8.6887 0.00000 334 8.7411 0.00000 335 8.7553 0.00000 336 8.7653 0.00000 337 8.7782 0.00000 338 8.8043 0.00000 339 8.8126 0.00000 340 8.8441 0.00000 341 8.8465 0.00000 342 8.9075 0.00000 343 8.9311 0.00000 344 8.9986 0.00000 345 9.0366 0.00000 346 9.0506 0.00000 347 9.0617 0.00000 348 9.0934 0.00000 349 9.1286 0.00000 350 9.2051 0.00000 351 9.2912 0.00000 352 9.2933 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1053 2.00000 2 -28.1053 2.00000 3 -27.6118 2.00000 4 -27.6116 2.00000 5 -27.5582 2.00000 6 -27.5580 2.00000 7 -27.5515 2.00000 8 -27.5515 2.00000 9 -23.5677 2.00000 10 -23.5578 2.00000 11 -23.4935 2.00000 12 -23.4900 2.00000 13 -23.0527 2.00000 14 -23.0477 2.00000 15 -22.9961 2.00000 16 -22.9917 2.00000 17 -19.9500 2.00000 18 -19.9313 2.00000 19 -19.8616 2.00000 20 -19.8544 2.00000 21 -19.8020 2.00000 22 -19.8003 2.00000 23 -19.7804 2.00000 24 -19.7398 2.00000 25 -19.6834 2.00000 26 -19.6805 2.00000 27 -19.6407 2.00000 28 -19.6324 2.00000 29 -19.6290 2.00000 30 -19.6289 2.00000 31 -19.5827 2.00000 32 -19.5784 2.00000 33 -19.5620 2.00000 34 -19.5575 2.00000 35 -19.5481 2.00000 36 -19.4817 2.00000 37 -19.3688 2.00000 38 -19.3520 2.00000 39 -19.3361 2.00000 40 -19.3112 2.00000 41 -19.3110 2.00000 42 -19.3043 2.00000 43 -19.2503 2.00000 44 -19.2400 2.00000 45 -19.2351 2.00000 46 -19.2112 2.00000 47 -19.1982 2.00000 48 -19.1855 2.00000 49 -19.1561 2.00000 50 -19.1381 2.00000 51 -18.9021 2.00000 52 -18.8634 2.00000 53 -18.8441 2.00000 54 -18.8350 2.00000 55 -18.8226 2.00000 56 -18.8036 2.00000 57 -18.7887 2.00000 58 -18.7861 2.00000 59 -18.7523 2.00000 60 -18.7376 2.00000 61 -18.6996 2.00000 62 -18.6800 2.00000 63 -13.4903 2.00000 64 -13.4901 2.00000 65 -13.0797 2.00000 66 -13.0766 2.00000 67 -12.9097 2.00000 68 -12.9064 2.00000 69 -12.7689 2.00000 70 -12.7645 2.00000 71 -11.6252 2.00000 72 -11.6248 2.00000 73 -11.6060 2.00000 74 -11.6042 2.00000 75 -11.5715 2.00000 76 -11.5709 2.00000 77 -11.1721 2.00000 78 -11.1637 2.00000 79 -11.1528 2.00000 80 -11.1438 2.00000 81 -11.1308 2.00000 82 -11.1272 2.00000 83 -11.1219 2.00000 84 -11.1122 2.00000 85 -11.1023 2.00000 86 -11.0960 2.00000 87 -11.0788 2.00000 88 -11.0762 2.00000 89 -11.0518 2.00000 90 -11.0513 2.00000 91 -11.0502 2.00000 92 -11.0478 2.00000 93 -11.0384 2.00000 94 -11.0373 2.00000 95 -9.5625 2.00000 96 -9.3685 2.00000 97 -9.3248 2.00000 98 -9.1452 2.00000 99 -9.0101 2.00000 100 -8.8090 2.00000 101 -8.8031 2.00000 102 -8.6586 2.00000 103 -8.0493 2.00000 104 -8.0085 2.00000 105 -7.8164 2.00000 106 -7.7743 2.00000 107 -7.7590 2.00000 108 -7.7463 2.00000 109 -7.6951 2.00000 110 -7.6824 2.00000 111 -7.5665 2.00000 112 -7.5516 2.00000 113 -7.5281 2.00000 114 -7.5091 2.00000 115 -7.4638 2.00000 116 -7.4394 2.00000 117 -7.4387 2.00000 118 -7.3802 2.00000 119 -7.3446 2.00000 120 -7.3053 2.00000 121 -7.2971 2.00000 122 -7.2613 2.00000 123 -7.1342 2.00000 124 -7.1265 2.00000 125 -7.0532 2.00000 126 -6.9591 2.00000 127 -6.9589 2.00000 128 -6.9498 2.00000 129 -6.7715 2.00000 130 -6.7447 2.00000 131 -6.6784 2.00000 132 -6.6539 2.00000 133 -6.6435 2.00000 134 -6.6062 2.00000 135 -6.5947 2.00000 136 -6.5048 2.00000 137 -6.4499 2.00000 138 -6.3376 2.00000 139 -6.2778 2.00000 140 -6.2609 2.00000 141 -6.2410 2.00000 142 -6.1665 2.00000 143 -6.1463 2.00000 144 -6.0786 2.00000 145 -5.9116 2.00000 146 -5.8944 2.00000 147 -5.7310 2.00000 148 -5.6743 2.00000 149 -5.4412 2.00000 150 -5.3739 2.00000 151 -5.2175 2.00000 152 -5.2059 2.00000 153 -5.0592 2.00000 154 -4.9738 2.00000 155 -4.9303 2.00000 156 -4.7952 2.00000 157 -4.7694 2.00000 158 -4.7651 2.00000 159 -4.6706 2.00000 160 -4.6505 2.00000 161 -4.6102 2.00000 162 -4.5854 2.00000 163 -4.5313 2.00000 164 -4.4361 2.00000 165 -4.3350 2.00000 166 -4.2913 2.00000 167 -4.2467 2.00000 168 -4.2146 2.00000 169 -3.8936 2.00000 170 -3.8708 2.00000 171 -3.8116 2.00000 172 -3.7719 2.00000 173 -3.6731 2.00000 174 -3.6633 2.00000 175 -3.6071 2.00000 176 -3.5669 2.00000 177 -3.4185 2.00000 178 -3.3778 2.00000 179 -3.3387 2.00000 180 -3.3285 2.00000 181 -3.2847 2.00000 182 -3.2723 2.00000 183 -3.2672 2.00000 184 -3.2343 2.00000 185 -3.2090 2.00000 186 -3.1921 2.00000 187 -3.1790 2.00000 188 -3.1757 2.00000 189 -3.1550 2.00000 190 -3.1468 2.00000 191 -3.0670 2.00000 192 -3.0611 2.00000 193 -3.0237 2.00000 194 -3.0206 2.00000 195 -2.8944 2.00000 196 -2.8612 2.00000 197 -2.8544 2.00000 198 -2.8429 2.00000 199 -2.8262 2.00000 200 -2.7694 2.00000 201 -2.7293 2.00000 202 -2.6850 2.00000 203 -2.5804 2.00000 204 -2.5768 2.00000 205 -2.5740 2.00000 206 -2.5627 2.00000 207 -2.4889 2.00000 208 -2.4859 2.00000 209 -2.3725 2.00000 210 -2.3527 2.00000 211 -2.2899 2.00000 212 -2.2870 2.00000 213 -2.2798 2.00000 214 -2.2492 2.00000 215 -2.2270 2.00000 216 -2.2256 2.00000 217 -2.1860 2.00000 218 -2.0973 2.00000 219 -1.9964 2.00000 220 -1.9476 2.00000 221 -1.8762 2.00000 222 -1.8700 2.00000 223 -1.8255 2.00000 224 -1.8131 2.00000 225 -1.8024 2.00000 226 -1.7701 2.00000 227 -1.7494 2.00000 228 -1.7168 2.00000 229 -1.6274 2.00000 230 -1.6151 2.00000 231 -1.6002 2.00000 232 -1.5867 2.00000 233 -1.5662 2.00000 234 -1.5377 2.00000 235 -1.4417 2.00000 236 -1.4338 2.00000 237 -1.4244 2.00000 238 -1.3753 2.00000 239 -1.3623 2.00000 240 -1.3247 2.00000 241 -1.3064 2.00000 242 -1.2973 2.00000 243 -1.2754 2.00000 244 -1.2734 2.00000 245 -1.2627 2.00000 246 -1.2220 2.00000 247 -1.2121 2.00000 248 -1.2026 2.00000 249 -1.1415 2.00000 250 -1.1252 2.00000 251 -1.0887 2.00000 252 -1.0709 2.00000 253 -1.0699 2.00000 254 -1.0601 2.00000 255 -1.0337 2.00000 256 -0.9987 2.00000 257 -0.9970 2.00000 258 -0.9803 2.00000 259 -0.9635 2.00000 260 -0.9631 2.00000 261 -0.9023 2.00000 262 -0.8995 2.00000 263 -0.8979 2.00000 264 -0.8968 2.00000 265 -0.8380 2.00000 266 -0.8336 2.00000 267 -0.7913 2.00000 268 -0.7381 2.00000 269 -0.7282 2.00000 270 -0.6716 2.00000 271 -0.6710 2.00000 272 -0.6522 2.00000 273 -0.6279 2.00000 274 -0.6134 2.00000 275 -0.5867 2.00000 276 -0.5628 2.00000 277 -0.4804 2.00000 278 -0.4671 2.00000 279 -0.3810 2.00000 280 -0.3335 2.00000 281 5.1974 0.00000 282 5.4449 0.00000 283 6.1912 0.00000 284 6.2247 0.00000 285 6.3143 0.00000 286 6.3321 0.00000 287 6.6726 0.00000 288 6.6870 0.00000 289 6.8079 0.00000 290 6.8274 0.00000 291 7.0336 0.00000 292 7.0970 0.00000 293 7.1496 0.00000 294 7.1709 0.00000 295 7.1826 0.00000 296 7.2751 0.00000 297 7.2996 0.00000 298 7.3957 0.00000 299 7.5177 0.00000 300 7.5990 0.00000 301 7.6183 0.00000 302 7.6260 0.00000 303 7.6907 0.00000 304 7.7295 0.00000 305 7.7739 0.00000 306 7.8616 0.00000 307 7.8884 0.00000 308 7.9343 0.00000 309 7.9350 0.00000 310 7.9794 0.00000 311 8.0019 0.00000 312 8.0504 0.00000 313 8.0573 0.00000 314 8.0705 0.00000 315 8.0999 0.00000 316 8.1133 0.00000 317 8.1887 0.00000 318 8.1918 0.00000 319 8.2322 0.00000 320 8.2520 0.00000 321 8.2673 0.00000 322 8.2895 0.00000 323 8.3243 0.00000 324 8.3506 0.00000 325 8.4604 0.00000 326 8.4739 0.00000 327 8.5420 0.00000 328 8.5545 0.00000 329 8.5672 0.00000 330 8.5910 0.00000 331 8.6478 0.00000 332 8.6872 0.00000 333 8.7195 0.00000 334 8.7338 0.00000 335 8.7464 0.00000 336 8.7478 0.00000 337 8.8260 0.00000 338 8.8754 0.00000 339 8.9220 0.00000 340 8.9373 0.00000 341 8.9753 0.00000 342 8.9896 0.00000 343 8.9950 0.00000 344 9.0135 0.00000 345 9.0168 0.00000 346 9.1151 0.00000 347 9.1403 0.00000 348 9.1642 0.00000 349 9.1691 0.00000 350 9.1772 0.00000 351 9.2144 0.00000 352 9.2582 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1053 2.00000 2 -28.1053 2.00000 3 -27.6117 2.00000 4 -27.6117 2.00000 5 -27.5581 2.00000 6 -27.5581 2.00000 7 -27.5515 2.00000 8 -27.5515 2.00000 9 -23.5670 2.00000 10 -23.5586 2.00000 11 -23.4945 2.00000 12 -23.4892 2.00000 13 -23.0533 2.00000 14 -23.0471 2.00000 15 -22.9956 2.00000 16 -22.9923 2.00000 17 -19.9461 2.00000 18 -19.9360 2.00000 19 -19.8601 2.00000 20 -19.8541 2.00000 21 -19.8041 2.00000 22 -19.8029 2.00000 23 -19.7738 2.00000 24 -19.7467 2.00000 25 -19.6821 2.00000 26 -19.6782 2.00000 27 -19.6373 2.00000 28 -19.6337 2.00000 29 -19.6322 2.00000 30 -19.6268 2.00000 31 -19.5907 2.00000 32 -19.5767 2.00000 33 -19.5597 2.00000 34 -19.5589 2.00000 35 -19.5466 2.00000 36 -19.4815 2.00000 37 -19.3673 2.00000 38 -19.3533 2.00000 39 -19.3359 2.00000 40 -19.3115 2.00000 41 -19.3098 2.00000 42 -19.3051 2.00000 43 -19.2455 2.00000 44 -19.2413 2.00000 45 -19.2386 2.00000 46 -19.2154 2.00000 47 -19.2005 2.00000 48 -19.1795 2.00000 49 -19.1527 2.00000 50 -19.1417 2.00000 51 -18.9026 2.00000 52 -18.8635 2.00000 53 -18.8441 2.00000 54 -18.8354 2.00000 55 -18.8230 2.00000 56 -18.8028 2.00000 57 -18.7880 2.00000 58 -18.7862 2.00000 59 -18.7527 2.00000 60 -18.7378 2.00000 61 -18.6998 2.00000 62 -18.6801 2.00000 63 -13.4907 2.00000 64 -13.4897 2.00000 65 -13.0796 2.00000 66 -13.0766 2.00000 67 -12.9084 2.00000 68 -12.9079 2.00000 69 -12.7667 2.00000 70 -12.7665 2.00000 71 -11.6254 2.00000 72 -11.6249 2.00000 73 -11.6055 2.00000 74 -11.6047 2.00000 75 -11.5713 2.00000 76 -11.5711 2.00000 77 -11.1689 2.00000 78 -11.1687 2.00000 79 -11.1488 2.00000 80 -11.1484 2.00000 81 -11.1251 2.00000 82 -11.1244 2.00000 83 -11.1223 2.00000 84 -11.1212 2.00000 85 -11.0976 2.00000 86 -11.0973 2.00000 87 -11.0779 2.00000 88 -11.0777 2.00000 89 -11.0513 2.00000 90 -11.0512 2.00000 91 -11.0496 2.00000 92 -11.0496 2.00000 93 -11.0378 2.00000 94 -11.0376 2.00000 95 -9.5616 2.00000 96 -9.3693 2.00000 97 -9.3256 2.00000 98 -9.1459 2.00000 99 -9.0013 2.00000 100 -8.8194 2.00000 101 -8.8040 2.00000 102 -8.6554 2.00000 103 -8.0309 2.00000 104 -8.0223 2.00000 105 -7.8096 2.00000 106 -7.7865 2.00000 107 -7.7664 2.00000 108 -7.7316 2.00000 109 -7.6884 2.00000 110 -7.6408 2.00000 111 -7.6337 2.00000 112 -7.5657 2.00000 113 -7.5224 2.00000 114 -7.5178 2.00000 115 -7.4683 2.00000 116 -7.4194 2.00000 117 -7.4160 2.00000 118 -7.3916 2.00000 119 -7.3409 2.00000 120 -7.3284 2.00000 121 -7.2786 2.00000 122 -7.2468 2.00000 123 -7.1435 2.00000 124 -7.1247 2.00000 125 -7.0726 2.00000 126 -6.9504 2.00000 127 -6.9360 2.00000 128 -6.9284 2.00000 129 -6.8177 2.00000 130 -6.7482 2.00000 131 -6.7033 2.00000 132 -6.6681 2.00000 133 -6.6362 2.00000 134 -6.5860 2.00000 135 -6.5800 2.00000 136 -6.5145 2.00000 137 -6.4298 2.00000 138 -6.3096 2.00000 139 -6.3031 2.00000 140 -6.2563 2.00000 141 -6.2462 2.00000 142 -6.1631 2.00000 143 -6.1575 2.00000 144 -6.0782 2.00000 145 -5.9119 2.00000 146 -5.8942 2.00000 147 -5.7123 2.00000 148 -5.6947 2.00000 149 -5.4117 2.00000 150 -5.3832 2.00000 151 -5.2382 2.00000 152 -5.2161 2.00000 153 -5.0310 2.00000 154 -5.0220 2.00000 155 -4.8602 2.00000 156 -4.8236 2.00000 157 -4.7592 2.00000 158 -4.7184 2.00000 159 -4.7171 2.00000 160 -4.6676 2.00000 161 -4.6076 2.00000 162 -4.5811 2.00000 163 -4.4979 2.00000 164 -4.4847 2.00000 165 -4.3343 2.00000 166 -4.2977 2.00000 167 -4.2551 2.00000 168 -4.2069 2.00000 169 -3.9030 2.00000 170 -3.8673 2.00000 171 -3.8156 2.00000 172 -3.7632 2.00000 173 -3.6687 2.00000 174 -3.6663 2.00000 175 -3.5995 2.00000 176 -3.5584 2.00000 177 -3.4066 2.00000 178 -3.4007 2.00000 179 -3.3367 2.00000 180 -3.3352 2.00000 181 -3.3098 2.00000 182 -3.2772 2.00000 183 -3.2576 2.00000 184 -3.2306 2.00000 185 -3.2294 2.00000 186 -3.1865 2.00000 187 -3.1759 2.00000 188 -3.1543 2.00000 189 -3.1285 2.00000 190 -3.1284 2.00000 191 -3.0871 2.00000 192 -3.0419 2.00000 193 -3.0325 2.00000 194 -3.0211 2.00000 195 -2.8935 2.00000 196 -2.8522 2.00000 197 -2.8342 2.00000 198 -2.8332 2.00000 199 -2.8009 2.00000 200 -2.7896 2.00000 201 -2.7331 2.00000 202 -2.7312 2.00000 203 -2.5882 2.00000 204 -2.5845 2.00000 205 -2.5705 2.00000 206 -2.5637 2.00000 207 -2.4881 2.00000 208 -2.4825 2.00000 209 -2.3527 2.00000 210 -2.3166 2.00000 211 -2.3106 2.00000 212 -2.3016 2.00000 213 -2.2741 2.00000 214 -2.2452 2.00000 215 -2.2358 2.00000 216 -2.2355 2.00000 217 -2.1834 2.00000 218 -2.1147 2.00000 219 -2.0035 2.00000 220 -1.9473 2.00000 221 -1.8782 2.00000 222 -1.8586 2.00000 223 -1.8424 2.00000 224 -1.8196 2.00000 225 -1.7942 2.00000 226 -1.7593 2.00000 227 -1.7521 2.00000 228 -1.7344 2.00000 229 -1.6323 2.00000 230 -1.6241 2.00000 231 -1.5988 2.00000 232 -1.5822 2.00000 233 -1.5343 2.00000 234 -1.5298 2.00000 235 -1.4598 2.00000 236 -1.4246 2.00000 237 -1.4170 2.00000 238 -1.3837 2.00000 239 -1.3582 2.00000 240 -1.3242 2.00000 241 -1.3200 2.00000 242 -1.2841 2.00000 243 -1.2739 2.00000 244 -1.2694 2.00000 245 -1.2620 2.00000 246 -1.2373 2.00000 247 -1.2030 2.00000 248 -1.1882 2.00000 249 -1.1783 2.00000 250 -1.1100 2.00000 251 -1.1007 2.00000 252 -1.0937 2.00000 253 -1.0503 2.00000 254 -1.0482 2.00000 255 -1.0413 2.00000 256 -1.0083 2.00000 257 -0.9914 2.00000 258 -0.9673 2.00000 259 -0.9600 2.00000 260 -0.9487 2.00000 261 -0.9185 2.00000 262 -0.9110 2.00000 263 -0.9012 2.00000 264 -0.8926 2.00000 265 -0.8175 2.00000 266 -0.8166 2.00000 267 -0.7902 2.00000 268 -0.7338 2.00000 269 -0.7237 2.00000 270 -0.6738 2.00000 271 -0.6706 2.00000 272 -0.6500 2.00000 273 -0.6393 2.00000 274 -0.6284 2.00000 275 -0.5813 2.00000 276 -0.5745 2.00000 277 -0.5268 2.00000 278 -0.3962 2.00000 279 -0.3845 2.00000 280 -0.3630 2.00000 281 5.3923 0.00000 282 5.6392 0.00000 283 5.7480 0.00000 284 5.8859 0.00000 285 6.4169 0.00000 286 6.4453 0.00000 287 6.5772 0.00000 288 6.6434 0.00000 289 6.8501 0.00000 290 6.9041 0.00000 291 7.0581 0.00000 292 7.1213 0.00000 293 7.1760 0.00000 294 7.2087 0.00000 295 7.2352 0.00000 296 7.3794 0.00000 297 7.4074 0.00000 298 7.4683 0.00000 299 7.4976 0.00000 300 7.5754 0.00000 301 7.5946 0.00000 302 7.6482 0.00000 303 7.6998 0.00000 304 7.7660 0.00000 305 7.8321 0.00000 306 7.8399 0.00000 307 7.8581 0.00000 308 7.8736 0.00000 309 7.9300 0.00000 310 7.9488 0.00000 311 7.9536 0.00000 312 7.9667 0.00000 313 8.0511 0.00000 314 8.0694 0.00000 315 8.1000 0.00000 316 8.1065 0.00000 317 8.1361 0.00000 318 8.1384 0.00000 319 8.2441 0.00000 320 8.2608 0.00000 321 8.3319 0.00000 322 8.3447 0.00000 323 8.3767 0.00000 324 8.3773 0.00000 325 8.3985 0.00000 326 8.4602 0.00000 327 8.5014 0.00000 328 8.5239 0.00000 329 8.5720 0.00000 330 8.5913 0.00000 331 8.6126 0.00000 332 8.6232 0.00000 333 8.6742 0.00000 334 8.7288 0.00000 335 8.7389 0.00000 336 8.7573 0.00000 337 8.8280 0.00000 338 8.8457 0.00000 339 8.9177 0.00000 340 8.9317 0.00000 341 8.9558 0.00000 342 8.9958 0.00000 343 9.0053 0.00000 344 9.0241 0.00000 345 9.0676 0.00000 346 9.0968 0.00000 347 9.1287 0.00000 348 9.1360 0.00000 349 9.2094 0.00000 350 9.2172 0.00000 351 9.2204 0.00000 352 9.2774 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1053 2.00000 2 -28.1053 2.00000 3 -27.6118 2.00000 4 -27.6116 2.00000 5 -27.5582 2.00000 6 -27.5580 2.00000 7 -27.5515 2.00000 8 -27.5515 2.00000 9 -23.5662 2.00000 10 -23.5593 2.00000 11 -23.4953 2.00000 12 -23.4884 2.00000 13 -23.0538 2.00000 14 -23.0465 2.00000 15 -22.9950 2.00000 16 -22.9929 2.00000 17 -19.9516 2.00000 18 -19.9291 2.00000 19 -19.8600 2.00000 20 -19.8539 2.00000 21 -19.8093 2.00000 22 -19.7995 2.00000 23 -19.7678 2.00000 24 -19.7540 2.00000 25 -19.6841 2.00000 26 -19.6724 2.00000 27 -19.6394 2.00000 28 -19.6365 2.00000 29 -19.6337 2.00000 30 -19.6258 2.00000 31 -19.5876 2.00000 32 -19.5750 2.00000 33 -19.5598 2.00000 34 -19.5590 2.00000 35 -19.5492 2.00000 36 -19.4812 2.00000 37 -19.3646 2.00000 38 -19.3545 2.00000 39 -19.3355 2.00000 40 -19.3158 2.00000 41 -19.3093 2.00000 42 -19.3019 2.00000 43 -19.2445 2.00000 44 -19.2398 2.00000 45 -19.2378 2.00000 46 -19.2233 2.00000 47 -19.2012 2.00000 48 -19.1729 2.00000 49 -19.1508 2.00000 50 -19.1454 2.00000 51 -18.9019 2.00000 52 -18.8646 2.00000 53 -18.8440 2.00000 54 -18.8360 2.00000 55 -18.8235 2.00000 56 -18.8020 2.00000 57 -18.7875 2.00000 58 -18.7861 2.00000 59 -18.7528 2.00000 60 -18.7379 2.00000 61 -18.7000 2.00000 62 -18.6801 2.00000 63 -13.4913 2.00000 64 -13.4891 2.00000 65 -13.0795 2.00000 66 -13.0766 2.00000 67 -12.9092 2.00000 68 -12.9068 2.00000 69 -12.7689 2.00000 70 -12.7643 2.00000 71 -11.6257 2.00000 72 -11.6250 2.00000 73 -11.6068 2.00000 74 -11.6034 2.00000 75 -11.5714 2.00000 76 -11.5710 2.00000 77 -11.1718 2.00000 78 -11.1640 2.00000 79 -11.1532 2.00000 80 -11.1433 2.00000 81 -11.1301 2.00000 82 -11.1281 2.00000 83 -11.1213 2.00000 84 -11.1137 2.00000 85 -11.1032 2.00000 86 -11.0956 2.00000 87 -11.0790 2.00000 88 -11.0757 2.00000 89 -11.0522 2.00000 90 -11.0522 2.00000 91 -11.0499 2.00000 92 -11.0474 2.00000 93 -11.0382 2.00000 94 -11.0370 2.00000 95 -9.5580 2.00000 96 -9.3732 2.00000 97 -9.3254 2.00000 98 -9.1472 2.00000 99 -8.9942 2.00000 100 -8.8211 2.00000 101 -8.8128 2.00000 102 -8.6506 2.00000 103 -8.0448 2.00000 104 -7.9913 2.00000 105 -7.8154 2.00000 106 -7.8109 2.00000 107 -7.7606 2.00000 108 -7.7240 2.00000 109 -7.6877 2.00000 110 -7.6741 2.00000 111 -7.5923 2.00000 112 -7.5535 2.00000 113 -7.5263 2.00000 114 -7.5065 2.00000 115 -7.4619 2.00000 116 -7.4370 2.00000 117 -7.4285 2.00000 118 -7.3988 2.00000 119 -7.3591 2.00000 120 -7.3230 2.00000 121 -7.2881 2.00000 122 -7.2101 2.00000 123 -7.1642 2.00000 124 -7.1317 2.00000 125 -7.0475 2.00000 126 -6.9387 2.00000 127 -6.9370 2.00000 128 -6.9303 2.00000 129 -6.8359 2.00000 130 -6.7537 2.00000 131 -6.6979 2.00000 132 -6.6725 2.00000 133 -6.6567 2.00000 134 -6.5968 2.00000 135 -6.5566 2.00000 136 -6.5078 2.00000 137 -6.4204 2.00000 138 -6.3126 2.00000 139 -6.2956 2.00000 140 -6.2571 2.00000 141 -6.2454 2.00000 142 -6.1888 2.00000 143 -6.1383 2.00000 144 -6.0766 2.00000 145 -5.9291 2.00000 146 -5.8705 2.00000 147 -5.7214 2.00000 148 -5.7001 2.00000 149 -5.4216 2.00000 150 -5.3321 2.00000 151 -5.2742 2.00000 152 -5.2120 2.00000 153 -5.0586 2.00000 154 -5.0076 2.00000 155 -4.8981 2.00000 156 -4.7768 2.00000 157 -4.7298 2.00000 158 -4.7199 2.00000 159 -4.7024 2.00000 160 -4.6881 2.00000 161 -4.6131 2.00000 162 -4.5763 2.00000 163 -4.5492 2.00000 164 -4.4638 2.00000 165 -4.3253 2.00000 166 -4.3076 2.00000 167 -4.2554 2.00000 168 -4.2099 2.00000 169 -3.9059 2.00000 170 -3.8623 2.00000 171 -3.8226 2.00000 172 -3.7593 2.00000 173 -3.6795 2.00000 174 -3.6673 2.00000 175 -3.5562 2.00000 176 -3.5540 2.00000 177 -3.4272 2.00000 178 -3.4055 2.00000 179 -3.3382 2.00000 180 -3.3107 2.00000 181 -3.3021 2.00000 182 -3.2993 2.00000 183 -3.2697 2.00000 184 -3.2355 2.00000 185 -3.2175 2.00000 186 -3.1817 2.00000 187 -3.1573 2.00000 188 -3.1411 2.00000 189 -3.1269 2.00000 190 -3.1229 2.00000 191 -3.0837 2.00000 192 -3.0739 2.00000 193 -3.0595 2.00000 194 -3.0172 2.00000 195 -2.8941 2.00000 196 -2.8859 2.00000 197 -2.8347 2.00000 198 -2.7925 2.00000 199 -2.7854 2.00000 200 -2.7721 2.00000 201 -2.7378 2.00000 202 -2.7305 2.00000 203 -2.6007 2.00000 204 -2.5860 2.00000 205 -2.5714 2.00000 206 -2.5583 2.00000 207 -2.4761 2.00000 208 -2.4747 2.00000 209 -2.3963 2.00000 210 -2.3164 2.00000 211 -2.3077 2.00000 212 -2.2735 2.00000 213 -2.2659 2.00000 214 -2.2625 2.00000 215 -2.2566 2.00000 216 -2.2137 2.00000 217 -2.1665 2.00000 218 -2.1311 2.00000 219 -2.0115 2.00000 220 -1.9444 2.00000 221 -1.8811 2.00000 222 -1.8560 2.00000 223 -1.8482 2.00000 224 -1.8421 2.00000 225 -1.7888 2.00000 226 -1.7545 2.00000 227 -1.7517 2.00000 228 -1.7494 2.00000 229 -1.6267 2.00000 230 -1.6058 2.00000 231 -1.6003 2.00000 232 -1.5919 2.00000 233 -1.5388 2.00000 234 -1.5106 2.00000 235 -1.4358 2.00000 236 -1.4307 2.00000 237 -1.4142 2.00000 238 -1.3738 2.00000 239 -1.3732 2.00000 240 -1.3281 2.00000 241 -1.3247 2.00000 242 -1.3196 2.00000 243 -1.3110 2.00000 244 -1.2919 2.00000 245 -1.2453 2.00000 246 -1.2433 2.00000 247 -1.2139 2.00000 248 -1.1698 2.00000 249 -1.1364 2.00000 250 -1.1281 2.00000 251 -1.0777 2.00000 252 -1.0758 2.00000 253 -1.0659 2.00000 254 -1.0480 2.00000 255 -1.0082 2.00000 256 -0.9936 2.00000 257 -0.9740 2.00000 258 -0.9698 2.00000 259 -0.9549 2.00000 260 -0.9547 2.00000 261 -0.9438 2.00000 262 -0.9288 2.00000 263 -0.9094 2.00000 264 -0.8990 2.00000 265 -0.8243 2.00000 266 -0.7919 2.00000 267 -0.7873 2.00000 268 -0.7297 2.00000 269 -0.7157 2.00000 270 -0.6948 2.00000 271 -0.6706 2.00000 272 -0.6492 2.00000 273 -0.6443 2.00000 274 -0.6265 2.00000 275 -0.5886 2.00000 276 -0.5678 2.00000 277 -0.5200 2.00000 278 -0.4444 2.00000 279 -0.3736 2.00000 280 -0.3339 2.00000 281 5.4956 0.00000 282 5.6751 0.00000 283 5.8885 0.00000 284 5.8925 0.00000 285 6.1237 0.00000 286 6.1888 0.00000 287 6.3851 0.00000 288 6.7701 0.00000 289 6.9485 0.00000 290 6.9508 0.00000 291 7.1453 0.00000 292 7.1675 0.00000 293 7.2044 0.00000 294 7.2147 0.00000 295 7.3266 0.00000 296 7.3540 0.00000 297 7.4251 0.00000 298 7.4470 0.00000 299 7.5675 0.00000 300 7.5789 0.00000 301 7.6521 0.00000 302 7.6626 0.00000 303 7.7089 0.00000 304 7.7523 0.00000 305 7.7764 0.00000 306 7.8038 0.00000 307 7.8573 0.00000 308 7.8754 0.00000 309 7.9013 0.00000 310 7.9404 0.00000 311 7.9649 0.00000 312 7.9998 0.00000 313 8.0252 0.00000 314 8.0768 0.00000 315 8.1134 0.00000 316 8.1329 0.00000 317 8.1356 0.00000 318 8.1819 0.00000 319 8.1915 0.00000 320 8.2543 0.00000 321 8.2666 0.00000 322 8.2937 0.00000 323 8.3178 0.00000 324 8.3896 0.00000 325 8.4033 0.00000 326 8.4231 0.00000 327 8.5049 0.00000 328 8.5261 0.00000 329 8.5591 0.00000 330 8.6552 0.00000 331 8.6767 0.00000 332 8.6824 0.00000 333 8.6997 0.00000 334 8.7272 0.00000 335 8.7402 0.00000 336 8.8091 0.00000 337 8.8297 0.00000 338 8.8446 0.00000 339 8.8716 0.00000 340 8.9407 0.00000 341 8.9484 0.00000 342 8.9730 0.00000 343 8.9861 0.00000 344 9.0456 0.00000 345 9.0485 0.00000 346 9.0757 0.00000 347 9.1235 0.00000 348 9.1771 0.00000 349 9.2044 0.00000 350 9.2079 0.00000 351 9.2372 0.00000 352 9.2486 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.125 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.125 -2.143 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.757 0.000 -0.000 -16.511 0.000 -0.000 -0.001 -0.001 0.000 -16.759 0.001 0.000 -16.512 0.001 -0.001 -0.002 -0.000 0.001 -16.760 -0.000 0.001 -16.513 -0.000 -0.000 -16.511 0.000 -0.000 -16.260 0.000 -0.000 -0.001 -0.001 0.000 -16.512 0.001 0.000 -16.261 0.001 -0.001 -0.002 -0.000 0.001 -16.513 -0.000 0.001 -16.262 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.029 0.000 0.020 0.029 0.000 0.000 0.000 -0.001 0.001 -0.006 0.217 0.000 0.088 0.033 0.000 -0.076 -0.017 0.000 0.000 0.003 0.000 -0.001 0.000 0.000 3.334 0.000 0.000 -1.307 0.000 0.000 0.032 0.013 0.000 0.000 0.000 -0.019 0.088 0.000 3.296 0.020 0.000 -1.288 -0.011 0.000 0.000 0.035 -0.016 -0.009 -0.029 0.033 0.000 0.020 3.197 0.000 -0.011 -1.196 0.000 0.000 -0.023 -0.013 -0.001 0.000 0.000 -1.307 0.000 0.000 1.292 0.000 0.000 -0.025 -0.011 0.000 0.000 0.000 0.020 -0.076 0.000 -1.288 -0.011 0.000 1.289 0.002 0.000 0.000 -0.028 0.016 0.009 0.029 -0.017 0.000 -0.011 -1.196 0.000 0.002 1.205 0.000 0.000 0.018 0.012 0.003 0.000 0.000 0.032 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.013 0.000 0.000 -0.011 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.016 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.009 -0.001 0.000 0.009 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2984644 Edisp (eV): -12.58154 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.04702 1156.04702 1156.04702 Ewald -5217.11480 -8177.29990 -7473.59826 -0.00000 0.00000 430.59092 Hartree 5999.71892 3917.29888 4279.78010 -0.00001 -0.00001 294.40316 E(xc) -2509.79215 -2513.79029 -2511.94669 0.00014 0.00002 1.19557 Local -9066.93186 -4206.88411 -5125.92615 0.00173 0.00003 -698.37730 n-local -688.15781 -696.01597 -691.23432 -0.01496 0.00061 -1.19640 augment 157.49002 168.79472 158.01005 -0.00107 0.00016 -1.10534 Kinetic 10182.58797 10366.69472 10221.91242 0.06234 -0.00030 -25.66988 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82716 -14.43693 -13.69696 -0.00000 0.00000 0.35946 ------------------------------------------------------------------------------------- Total 0.02014 0.40813 -0.65279 0.00000 0.00000 0.20020 in kB 0.02161 0.43779 -0.70022 0.00000 0.00000 0.21474 external pressure = -0.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.65 direct lattice vectors reciprocal lattice vectors 19.692630734 0.000000000 -0.083415113 0.050799742 -0.062378750 0.004562242 9.846315367 8.015550201 -0.041707557 0.000000000 0.124757499 0.000000000 -0.850148097 0.000000000 9.466246654 0.000447640 0.000000000 0.105678692 length of vectors 19.692807400 12.696484192 9.504345190 0.080576276 0.124757499 0.105679640 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.108E-05 0.563E+02 0.131E+03 -.173E-10 -.569E+02 0.682E+00 0.000E+00 0.536E+00 0.585E-02 0.855E-08 -.243E-02 0.131E+03 -.108E-05 -.563E+02 -.131E+03 0.933E-11 0.569E+02 -.682E+00 0.000E+00 -.536E+00 -.585E-02 -.854E-08 0.243E-02 -.134E+03 -.172E-05 0.525E+02 0.133E+03 0.123E-10 -.531E+02 0.111E+01 0.000E+00 0.530E+00 0.373E-02 -.116E-06 0.296E-02 0.134E+03 0.172E-05 -.525E+02 -.133E+03 -.111E-10 0.531E+02 -.111E+01 0.000E+00 -.530E+00 -.373E-02 0.116E-06 -.296E-02 -.331E+02 -.763E+02 -.647E+02 0.326E+02 0.757E+02 0.653E+02 0.446E+00 0.607E+00 -.565E+00 0.955E-03 0.164E-04 -.234E-03 0.331E+02 -.763E+02 0.647E+02 -.326E+02 0.757E+02 -.653E+02 -.446E+00 0.607E+00 0.565E+00 -.955E-03 0.163E-04 0.234E-03 0.331E+02 0.763E+02 0.647E+02 -.326E+02 -.757E+02 -.653E+02 -.446E+00 -.607E+00 0.565E+00 -.955E-03 -.164E-04 0.234E-03 -.331E+02 0.763E+02 -.647E+02 0.326E+02 -.757E+02 0.653E+02 0.446E+00 -.607E+00 -.565E+00 0.955E-03 -.163E-04 -.234E-03 -.747E-12 0.221E-13 -.201E-11 -.492E-13 0.105E-12 -.113E-12 0.147E-27 0.000E+00 0.000E+00 -.366E-12 0.604E-12 0.714E-13 0.439E-13 0.123E-12 0.258E-13 -.208E-12 -.575E-12 -.336E-12 -.271E-27 0.000E+00 0.101E-27 -.117E-12 -.142E-11 -.103E-13 -.613E-13 -.393E-13 -.930E-14 0.850E-12 0.381E-11 0.163E-11 -.252E-28 0.000E+00 0.404E-27 0.902E-12 -.471E-13 0.131E-11 -.398E-12 -.363E-12 0.190E-11 -.723E-11 -.906E-11 0.861E-11 0.757E-28 0.000E+00 0.202E-27 0.342E-13 0.274E-12 -.528E-12 -.196E+01 0.458E+01 0.774E+01 0.190E+01 -.451E+01 -.847E+01 0.662E-01 -.417E-01 0.712E+00 0.340E-03 0.822E-03 0.126E-03 0.196E+01 0.458E+01 -.774E+01 -.190E+01 -.451E+01 0.847E+01 -.662E-01 -.417E-01 -.712E+00 -.340E-03 0.822E-03 -.126E-03 0.196E+01 -.458E+01 -.774E+01 -.190E+01 0.451E+01 0.847E+01 -.662E-01 0.417E-01 -.712E+00 -.340E-03 -.822E-03 -.126E-03 -.196E+01 -.458E+01 0.774E+01 0.190E+01 0.451E+01 -.847E+01 0.662E-01 0.417E-01 0.712E+00 0.340E-03 -.822E-03 0.126E-03 -.633E+02 -.348E+01 -.175E+01 0.624E+02 0.202E+01 0.301E+01 0.845E+00 0.146E+01 -.128E+01 0.183E-02 0.973E-03 0.439E-03 0.633E+02 -.348E+01 0.175E+01 -.624E+02 0.202E+01 -.301E+01 -.845E+00 0.146E+01 0.128E+01 -.183E-02 0.973E-03 -.439E-03 0.633E+02 0.348E+01 0.175E+01 -.624E+02 -.202E+01 -.301E+01 -.845E+00 -.146E+01 0.128E+01 -.183E-02 -.973E-03 -.439E-03 -.633E+02 0.348E+01 -.175E+01 0.624E+02 -.202E+01 0.301E+01 0.845E+00 -.146E+01 -.128E+01 0.183E-02 -.973E-03 0.439E-03 0.386E+02 0.405E+01 0.820E+01 -.408E+02 -.396E+01 -.740E+01 0.215E+01 -.145E+00 -.784E+00 -.414E-02 0.273E-02 -.249E-02 -.386E+02 0.405E+01 -.820E+01 0.408E+02 -.396E+01 0.740E+01 -.215E+01 -.145E+00 0.784E+00 0.414E-02 0.273E-02 0.249E-02 -.386E+02 -.405E+01 -.820E+01 0.408E+02 0.396E+01 0.740E+01 -.215E+01 0.145E+00 0.784E+00 0.414E-02 -.273E-02 0.249E-02 0.386E+02 -.405E+01 0.820E+01 -.408E+02 0.396E+01 -.740E+01 0.215E+01 0.145E+00 -.784E+00 -.414E-02 -.273E-02 -.249E-02 0.283E+02 -.459E-05 -.588E+02 -.288E+02 0.499E-11 0.591E+02 0.478E+00 0.000E+00 -.274E+00 -.199E-03 0.102E-06 0.437E-02 -.283E+02 0.459E-05 0.588E+02 0.288E+02 -.730E-11 -.591E+02 -.478E+00 0.000E+00 0.274E+00 0.199E-03 -.102E-06 -.437E-02 0.188E+02 0.805E-07 0.820E+02 -.190E+02 0.333E-11 -.826E+02 0.196E+00 0.000E+00 0.628E+00 -.541E-02 0.167E-06 0.236E-02 -.188E+02 -.805E-07 -.820E+02 0.190E+02 -.133E-11 0.826E+02 -.196E+00 0.000E+00 -.628E+00 0.541E-02 -.167E-06 -.236E-02 0.223E+02 -.840E+02 0.311E+02 -.225E+02 0.842E+02 -.316E+02 0.236E+00 -.157E+00 0.379E+00 0.454E-02 0.142E-03 -.613E-03 -.223E+02 -.840E+02 -.311E+02 0.225E+02 0.842E+02 0.316E+02 -.236E+00 -.157E+00 -.379E+00 -.454E-02 0.142E-03 0.613E-03 -.223E+02 0.840E+02 -.311E+02 0.225E+02 -.842E+02 0.316E+02 -.236E+00 0.157E+00 -.379E+00 -.454E-02 -.142E-03 0.613E-03 0.223E+02 0.840E+02 0.311E+02 -.225E+02 -.842E+02 -.316E+02 0.236E+00 0.157E+00 0.379E+00 0.454E-02 -.142E-03 -.613E-03 0.328E+02 -.207E+03 0.100E+03 -.430E+02 0.242E+03 -.120E+03 0.102E+02 -.348E+02 0.199E+02 0.218E-03 0.546E-02 0.587E-04 -.328E+02 -.207E+03 -.100E+03 0.430E+02 0.242E+03 0.120E+03 -.102E+02 -.348E+02 -.199E+02 -.218E-03 0.546E-02 -.581E-04 -.328E+02 0.207E+03 -.100E+03 0.430E+02 -.242E+03 0.120E+03 -.102E+02 0.348E+02 -.199E+02 -.218E-03 -.546E-02 -.587E-04 0.328E+02 0.207E+03 0.100E+03 -.430E+02 -.242E+03 -.120E+03 0.102E+02 0.348E+02 0.199E+02 0.218E-03 -.546E-02 0.581E-04 -.395E+01 0.220E+03 0.125E+03 -.551E+01 -.254E+03 -.147E+03 0.948E+01 0.346E+02 0.225E+02 -.109E-02 0.547E-03 0.151E-02 0.395E+01 0.220E+03 -.125E+03 0.551E+01 -.254E+03 0.147E+03 -.948E+01 0.346E+02 -.225E+02 0.109E-02 0.547E-03 -.151E-02 0.395E+01 -.220E+03 -.125E+03 0.551E+01 0.254E+03 0.147E+03 -.948E+01 -.346E+02 -.225E+02 0.109E-02 -.547E-03 -.151E-02 -.395E+01 -.220E+03 0.125E+03 -.551E+01 0.254E+03 -.147E+03 0.948E+01 -.346E+02 0.225E+02 -.109E-02 -.547E-03 0.151E-02 0.287E+02 -.565E+01 -.249E+03 -.431E+02 0.561E+01 0.291E+03 0.145E+02 0.152E-01 -.420E+02 0.280E-02 0.418E-02 -.958E-04 -.287E+02 -.565E+01 0.249E+03 0.431E+02 0.561E+01 -.291E+03 -.145E+02 0.152E-01 0.420E+02 -.280E-02 0.418E-02 0.954E-04 -.287E+02 0.565E+01 0.249E+03 0.431E+02 -.561E+01 -.291E+03 -.145E+02 -.152E-01 0.420E+02 -.280E-02 -.418E-02 0.958E-04 0.287E+02 0.565E+01 -.249E+03 -.431E+02 -.561E+01 0.291E+03 0.145E+02 -.152E-01 -.420E+02 0.280E-02 -.418E-02 -.954E-04 -.186E+02 -.204E+03 0.111E+03 0.107E+02 0.238E+03 -.130E+03 0.793E+01 -.340E+02 0.181E+02 0.388E-02 -.264E-02 0.817E-03 0.186E+02 -.204E+03 -.111E+03 -.107E+02 0.238E+03 0.130E+03 -.793E+01 -.340E+02 -.181E+02 -.388E-02 -.264E-02 -.817E-03 0.186E+02 0.204E+03 -.111E+03 -.107E+02 -.238E+03 0.130E+03 -.793E+01 0.340E+02 -.181E+02 -.388E-02 0.264E-02 -.817E-03 -.186E+02 0.204E+03 0.111E+03 0.107E+02 -.238E+03 -.130E+03 0.793E+01 0.340E+02 0.181E+02 0.388E-02 0.264E-02 0.817E-03 0.256E+02 0.198E+03 0.109E+03 -.367E+02 -.232E+03 -.127E+03 0.112E+02 0.341E+02 0.182E+02 0.357E-03 -.498E-02 0.997E-03 -.256E+02 0.198E+03 -.109E+03 0.367E+02 -.232E+03 0.127E+03 -.112E+02 0.341E+02 -.182E+02 -.357E-03 -.498E-02 -.997E-03 -.256E+02 -.198E+03 -.109E+03 0.367E+02 0.232E+03 0.127E+03 -.112E+02 -.341E+02 -.182E+02 -.357E-03 0.498E-02 -.997E-03 0.256E+02 -.198E+03 0.109E+03 -.367E+02 0.232E+03 -.127E+03 0.112E+02 -.341E+02 0.182E+02 0.357E-03 0.498E-02 0.997E-03 0.381E+02 0.146E+01 -.212E+03 -.495E+02 0.421E+00 0.250E+03 0.114E+02 -.188E+01 -.379E+02 0.994E-03 0.349E-02 0.936E-02 -.381E+02 0.146E+01 0.212E+03 0.495E+02 0.421E+00 -.250E+03 -.114E+02 -.188E+01 0.379E+02 -.995E-03 0.349E-02 -.936E-02 -.381E+02 -.146E+01 0.212E+03 0.495E+02 -.421E+00 -.250E+03 -.114E+02 0.188E+01 0.379E+02 -.994E-03 -.349E-02 -.936E-02 0.381E+02 -.146E+01 -.212E+03 -.495E+02 -.421E+00 0.250E+03 0.114E+02 0.188E+01 -.379E+02 0.995E-03 -.349E-02 0.936E-02 -.252E+03 -.474E+02 -.848E+01 0.293E+03 0.536E+02 0.116E+02 -.408E+02 -.618E+01 -.316E+01 -.173E-02 0.270E-03 -.685E-03 0.252E+03 -.474E+02 0.848E+01 -.293E+03 0.536E+02 -.116E+02 0.408E+02 -.618E+01 0.316E+01 0.173E-02 0.270E-03 0.685E-03 0.252E+03 0.474E+02 0.848E+01 -.293E+03 -.536E+02 -.116E+02 0.408E+02 0.618E+01 0.316E+01 0.173E-02 -.270E-03 0.685E-03 -.252E+03 0.474E+02 -.848E+01 0.293E+03 -.536E+02 0.116E+02 -.408E+02 0.618E+01 -.316E+01 -.173E-02 -.270E-03 -.685E-03 -.266E+03 0.182E+02 0.306E+01 0.312E+03 -.190E+02 -.267E+01 -.467E+02 0.851E+00 -.390E+00 0.675E-02 0.494E-03 0.805E-03 0.266E+03 0.182E+02 -.306E+01 -.312E+03 -.190E+02 0.267E+01 0.467E+02 0.851E+00 0.390E+00 -.675E-02 0.494E-03 -.805E-03 0.266E+03 -.182E+02 -.306E+01 -.312E+03 0.190E+02 0.267E+01 0.467E+02 -.851E+00 0.390E+00 -.675E-02 -.494E-03 -.805E-03 -.266E+03 -.182E+02 0.306E+01 0.312E+03 0.190E+02 -.267E+01 -.467E+02 -.851E+00 -.390E+00 0.675E-02 -.494E-03 0.805E-03 0.297E+01 0.604E-05 -.116E+03 -.149E+02 0.795E-12 0.812E+02 0.119E+02 0.271E-19 0.344E+02 -.571E-02 0.230E-06 -.131E-02 -.297E+01 -.604E-05 0.116E+03 0.149E+02 -.955E-11 -.812E+02 -.119E+02 -.271E-19 -.344E+02 0.571E-02 -.230E-06 0.131E-02 0.411E+01 0.600E-05 -.118E+03 -.103E+02 0.436E-12 0.859E+02 0.618E+01 0.271E-19 0.326E+02 0.351E-02 0.118E-06 -.198E-02 -.411E+01 -.600E-05 0.118E+03 0.103E+02 0.265E-12 -.859E+02 -.618E+01 -.271E-19 -.326E+02 -.351E-02 -.118E-06 0.198E-02 0.213E+02 0.564E+02 0.125E+01 -.244E+02 -.243E+02 -.125E+02 0.313E+01 -.320E+02 0.112E+02 0.378E-02 -.189E-02 0.303E-02 -.213E+02 0.564E+02 -.125E+01 0.244E+02 -.243E+02 0.125E+02 -.313E+01 -.320E+02 -.112E+02 -.378E-02 -.189E-02 -.303E-02 -.213E+02 -.564E+02 -.125E+01 0.244E+02 0.243E+02 0.125E+02 -.313E+01 0.320E+02 -.112E+02 -.378E-02 0.189E-02 -.303E-02 0.213E+02 -.564E+02 0.125E+01 -.244E+02 0.243E+02 -.125E+02 0.313E+01 0.320E+02 0.112E+02 0.378E-02 0.189E-02 0.303E-02 0.159E+02 -.105E+03 0.159E+03 -.500E+02 0.967E+02 -.179E+03 0.341E+02 0.797E+01 0.193E+02 -.236E-02 -.823E-03 -.973E-03 -.159E+02 -.105E+03 -.159E+03 0.500E+02 0.967E+02 0.179E+03 -.341E+02 0.797E+01 -.193E+02 0.236E-02 -.822E-03 0.974E-03 -.159E+02 0.105E+03 -.159E+03 0.500E+02 -.967E+02 0.179E+03 -.341E+02 -.797E+01 -.193E+02 0.236E-02 0.823E-03 0.973E-03 0.159E+02 0.105E+03 0.159E+03 -.500E+02 -.967E+02 -.179E+03 0.341E+02 -.797E+01 0.193E+02 -.236E-02 0.822E-03 -.974E-03 0.223E+02 0.146E+03 0.261E+02 -.563E+02 -.138E+03 -.131E+02 0.339E+02 -.786E+01 -.130E+02 0.920E-02 0.515E-02 -.921E-02 -.223E+02 0.146E+03 -.261E+02 0.563E+02 -.138E+03 0.131E+02 -.339E+02 -.786E+01 0.130E+02 -.920E-02 0.515E-02 0.921E-02 -.223E+02 -.146E+03 -.261E+02 0.563E+02 0.138E+03 0.131E+02 -.339E+02 0.786E+01 0.130E+02 -.920E-02 -.515E-02 0.921E-02 0.223E+02 -.146E+03 0.261E+02 -.563E+02 0.138E+03 -.131E+02 0.339E+02 0.786E+01 -.130E+02 0.920E-02 -.515E-02 -.921E-02 -.188E+02 0.366E+02 -.287E+02 0.396E+02 -.145E+02 0.410E+02 -.208E+02 -.221E+02 -.124E+02 0.341E-02 -.287E-02 0.359E-02 0.188E+02 0.366E+02 0.287E+02 -.396E+02 -.145E+02 -.410E+02 0.208E+02 -.221E+02 0.124E+02 -.341E-02 -.287E-02 -.359E-02 0.188E+02 -.366E+02 0.287E+02 -.396E+02 0.145E+02 -.410E+02 0.208E+02 0.221E+02 0.124E+02 -.341E-02 0.287E-02 -.359E-02 -.188E+02 -.366E+02 -.287E+02 0.396E+02 0.145E+02 0.410E+02 -.208E+02 0.221E+02 -.124E+02 0.341E-02 0.287E-02 0.359E-02 0.300E+02 0.131E-04 -.526E+02 -.586E+02 -.239E-11 0.298E+02 0.286E+02 0.271E-19 0.227E+02 0.198E-02 0.524E-07 0.193E-02 -.300E+02 -.131E-04 0.526E+02 0.586E+02 0.337E-11 -.298E+02 -.286E+02 -.271E-19 -.227E+02 -.198E-02 -.524E-07 -.193E-02 -.696E+02 0.320E-05 -.414E+02 0.774E+02 0.279E-12 0.434E+02 -.780E+01 0.000E+00 -.196E+01 0.246E-03 -.106E-08 0.177E-03 0.696E+02 -.320E-05 0.414E+02 -.774E+02 -.171E-11 -.434E+02 0.780E+01 0.000E+00 0.196E+01 -.246E-03 0.106E-08 -.177E-03 0.380E+02 -.528E-06 -.871E+02 -.425E+02 -.129E-13 0.942E+02 0.460E+01 0.000E+00 -.710E+01 0.231E-03 0.257E-07 -.233E-03 -.380E+02 0.528E-06 0.871E+02 0.425E+02 -.200E-11 -.942E+02 -.460E+01 0.000E+00 0.710E+01 -.231E-03 -.257E-07 0.233E-03 -.551E+02 0.635E-05 -.382E+02 0.621E+02 -.636E-13 0.407E+02 -.699E+01 0.000E+00 -.250E+01 0.157E-03 0.307E-07 -.937E-04 0.551E+02 -.635E-05 0.382E+02 -.621E+02 0.356E-13 -.407E+02 0.699E+01 0.000E+00 0.250E+01 -.157E-03 -.307E-07 0.937E-04 0.455E+02 -.138E-06 -.928E+02 -.504E+02 -.194E-13 0.997E+02 0.490E+01 0.424E-21 -.686E+01 0.232E-03 0.222E-07 -.984E-05 -.455E+02 0.138E-06 0.928E+02 0.504E+02 0.180E-12 -.997E+02 -.490E+01 -.424E-21 0.686E+01 -.232E-03 -.222E-07 0.984E-05 -.359E+02 0.276E+02 -.488E+02 0.402E+02 -.296E+02 0.539E+02 -.436E+01 0.191E+01 -.516E+01 0.155E-03 -.162E-03 0.267E-03 0.359E+02 0.276E+02 0.488E+02 -.402E+02 -.296E+02 -.539E+02 0.436E+01 0.191E+01 0.516E+01 -.155E-03 -.162E-03 -.267E-03 0.359E+02 -.276E+02 0.488E+02 -.402E+02 0.296E+02 -.539E+02 0.436E+01 -.191E+01 0.516E+01 -.155E-03 0.162E-03 -.267E-03 -.359E+02 -.276E+02 -.488E+02 0.402E+02 0.296E+02 0.539E+02 -.436E+01 -.191E+01 -.516E+01 0.155E-03 0.162E-03 0.267E-03 0.426E+02 0.664E+02 0.175E+02 -.471E+02 -.725E+02 -.191E+02 0.452E+01 0.613E+01 0.159E+01 0.384E-03 -.267E-03 0.770E-04 -.426E+02 0.664E+02 -.175E+02 0.471E+02 -.725E+02 0.191E+02 -.452E+01 0.613E+01 -.159E+01 -.384E-03 -.267E-03 -.771E-04 -.426E+02 -.664E+02 -.175E+02 0.471E+02 0.725E+02 0.191E+02 -.452E+01 -.613E+01 -.159E+01 -.384E-03 0.267E-03 -.770E-04 0.426E+02 -.664E+02 0.175E+02 -.471E+02 0.725E+02 -.191E+02 0.452E+01 -.613E+01 0.159E+01 0.384E-03 0.267E-03 0.771E-04 -.628E+02 -.200E+02 0.451E+02 0.697E+02 0.199E+02 -.484E+02 -.698E+01 0.157E+00 0.335E+01 0.122E-03 0.870E-04 -.759E-05 0.628E+02 -.200E+02 -.451E+02 -.697E+02 0.199E+02 0.484E+02 0.698E+01 0.157E+00 -.335E+01 -.122E-03 0.871E-04 0.761E-05 0.628E+02 0.200E+02 -.451E+02 -.697E+02 -.199E+02 0.484E+02 0.698E+01 -.157E+00 -.335E+01 -.122E-03 -.870E-04 0.759E-05 -.628E+02 0.200E+02 0.451E+02 0.697E+02 -.199E+02 -.484E+02 -.698E+01 -.157E+00 0.335E+01 0.122E-03 -.871E-04 -.761E-05 -.166E+02 -.461E+02 -.233E+02 0.176E+02 0.498E+02 0.302E+02 -.989E+00 -.365E+01 -.692E+01 0.412E-04 -.759E-04 -.311E-03 0.166E+02 -.461E+02 0.233E+02 -.176E+02 0.498E+02 -.302E+02 0.989E+00 -.365E+01 0.692E+01 -.412E-04 -.758E-04 0.311E-03 0.166E+02 0.461E+02 0.233E+02 -.176E+02 -.498E+02 -.302E+02 0.989E+00 0.365E+01 0.692E+01 -.412E-04 0.759E-04 0.311E-03 -.166E+02 0.461E+02 -.233E+02 0.176E+02 -.498E+02 0.302E+02 -.989E+00 0.365E+01 -.692E+01 0.412E-04 0.758E-04 -.311E-03 -.337E+02 0.156E+02 0.591E+02 0.369E+02 -.130E+02 -.661E+02 -.317E+01 -.260E+01 0.699E+01 0.714E-03 0.148E-03 -.406E-03 0.337E+02 0.156E+02 -.591E+02 -.369E+02 -.130E+02 0.661E+02 0.317E+01 -.260E+01 -.699E+01 -.714E-03 0.148E-03 0.406E-03 0.337E+02 -.156E+02 -.591E+02 -.369E+02 0.130E+02 0.661E+02 0.317E+01 0.260E+01 -.699E+01 -.714E-03 -.148E-03 0.406E-03 -.337E+02 -.156E+02 0.591E+02 0.369E+02 0.130E+02 -.661E+02 -.317E+01 0.260E+01 0.699E+01 0.714E-03 -.148E-03 -.406E-03 -.442E+02 0.666E+02 -.137E+02 0.489E+02 -.724E+02 0.167E+02 -.475E+01 0.578E+01 -.308E+01 0.143E-02 -.909E-03 -.277E-03 0.442E+02 0.666E+02 0.137E+02 -.489E+02 -.724E+02 -.167E+02 0.475E+01 0.578E+01 0.308E+01 -.143E-02 -.909E-03 0.277E-03 0.442E+02 -.666E+02 0.137E+02 -.489E+02 0.724E+02 -.167E+02 0.475E+01 -.578E+01 0.308E+01 -.143E-02 0.909E-03 0.277E-03 -.442E+02 -.666E+02 -.137E+02 0.489E+02 0.724E+02 0.167E+02 -.475E+01 -.578E+01 -.308E+01 0.143E-02 0.909E-03 -.277E-03 -.895E+00 0.805E+02 -.506E+01 0.142E+01 -.882E+02 0.473E+01 -.543E+00 0.765E+01 0.331E+00 0.321E-03 0.235E-03 0.267E-03 0.895E+00 0.805E+02 0.506E+01 -.142E+01 -.882E+02 -.473E+01 0.543E+00 0.765E+01 -.331E+00 -.321E-03 0.235E-03 -.267E-03 0.895E+00 -.805E+02 0.506E+01 -.142E+01 0.882E+02 -.473E+01 0.543E+00 -.765E+01 -.331E+00 -.321E-03 -.235E-03 -.267E-03 -.895E+00 -.805E+02 -.506E+01 0.142E+01 0.882E+02 0.473E+01 -.543E+00 -.765E+01 0.331E+00 0.321E-03 -.235E-03 0.267E-03 0.428E+02 -.105E+02 0.221E+02 -.492E+02 0.121E+02 -.260E+02 0.644E+01 -.170E+01 0.397E+01 0.506E-03 0.190E-05 0.145E-03 -.428E+02 -.105E+02 -.221E+02 0.492E+02 0.121E+02 0.260E+02 -.644E+01 -.170E+01 -.397E+01 -.506E-03 0.187E-05 -.145E-03 -.428E+02 0.105E+02 -.221E+02 0.492E+02 -.121E+02 0.260E+02 -.644E+01 0.170E+01 -.397E+01 -.506E-03 -.190E-05 -.145E-03 0.428E+02 0.105E+02 0.221E+02 -.492E+02 -.121E+02 -.260E+02 0.644E+01 0.170E+01 0.397E+01 0.506E-03 -.187E-05 0.145E-03 -.591E+02 0.457E-05 0.178E+02 0.660E+02 -.543E-12 -.204E+02 -.694E+01 -.169E-20 0.263E+01 0.800E-04 0.550E-08 0.123E-03 0.591E+02 -.457E-05 -.178E+02 -.660E+02 0.704E-12 0.204E+02 0.694E+01 0.169E-20 -.263E+01 -.800E-04 -.551E-08 -.123E-03 0.126E+02 0.138E-05 -.802E+02 -.130E+02 -.190E-12 0.884E+02 0.360E+00 -.424E-21 -.810E+01 0.324E-03 0.359E-08 0.385E-03 -.126E+02 -.138E-05 0.802E+02 0.130E+02 0.109E-11 -.884E+02 -.360E+00 0.424E-21 0.810E+01 -.324E-03 -.360E-08 -.385E-03 ----------------------------------------------------------------------------------------------- -.102E-09 -.114E-11 -.706E-10 0.941E-13 0.164E-12 0.298E-12 -.320E-13 0.107E-13 -.178E-14 -.493E-11 0.105E-10 0.205E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35547 0.00000 3.86584 0.001498 -0.000000 -0.005865 5.48702 0.00000 5.51699 -0.001498 -0.000000 0.005865 2.97681 0.00000 8.96996 0.000440 -0.000000 -0.027183 15.86567 0.00000 0.41287 -0.000440 -0.000000 0.027183 22.81858 4.92916 7.86858 0.004489 0.000947 -0.003423 15.71654 4.92916 1.43084 -0.004489 0.000947 0.003423 5.87022 3.08639 1.47255 -0.004489 -0.000947 0.003423 12.97226 3.08639 7.91028 0.004489 -0.000947 -0.003423 9.42124 0.00000 4.69142 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.49808 4.00778 4.71227 -0.000000 -0.000000 -0.000000 14.34440 4.00778 4.67056 -0.000000 -0.000000 -0.000000 19.49534 3.99226 2.20732 0.004438 0.010603 0.004644 19.03977 3.99226 7.09210 -0.004438 0.010603 -0.004644 9.19345 4.02329 7.13380 -0.004438 -0.010603 -0.004644 9.64903 4.02329 2.24903 0.004438 -0.010603 0.004644 21.14250 5.30470 4.81814 -0.014150 -0.012754 -0.007733 17.39262 5.30470 4.48127 0.014150 -0.012754 0.007733 7.54630 2.71085 4.52298 0.014150 0.012754 0.007733 11.29618 2.71085 4.85985 -0.014150 0.012754 -0.007733 16.90735 2.73077 9.24176 0.047067 -0.052780 0.016017 21.62777 2.73077 0.05766 -0.047067 -0.052780 -0.016017 11.78145 5.28478 0.09937 -0.047067 0.052780 -0.016017 7.06103 5.28478 9.28346 0.047067 0.052780 0.016017 3.75292 0.00000 2.72925 0.001797 -0.000000 -0.004007 15.08956 0.00000 6.65358 -0.001797 -0.000000 0.004007 2.16375 0.00000 5.96911 -0.001784 -0.000000 -0.002690 16.67874 0.00000 3.41372 0.001784 -0.000000 0.002690 23.18399 6.24323 1.14423 0.004797 0.007306 0.003278 15.35112 6.24323 8.15518 -0.004797 0.007306 -0.003278 5.50481 1.77232 8.19689 -0.004797 -0.007306 -0.003278 13.33767 1.77232 1.18594 0.004797 -0.007306 0.003278 20.29887 3.83943 8.65472 -0.004088 0.022987 0.014344 18.23624 3.83943 0.64470 0.004088 0.022987 -0.014344 8.38992 4.17612 0.68641 0.004088 -0.022987 -0.014344 10.45256 4.17612 8.69643 -0.004088 -0.022987 0.014344 20.70213 4.16960 3.96381 0.002786 0.015473 0.017431 17.83298 4.16960 5.33561 -0.002786 0.015473 -0.017431 7.98667 3.84595 5.37732 -0.002786 -0.015473 -0.017431 10.85582 3.84595 4.00551 0.002786 -0.015473 0.017431 20.57439 5.16699 6.17105 0.018515 0.001588 -0.034261 17.96073 5.16699 3.12837 -0.018515 0.001588 0.034261 8.11441 2.84856 3.17008 -0.018515 -0.001588 0.034261 10.72807 2.84856 6.21275 0.018515 -0.001588 -0.034261 20.70946 6.59803 4.18968 -0.035472 0.035201 -0.006510 17.82566 6.59803 5.10974 0.035472 0.035201 0.006510 7.97934 1.41752 5.15144 0.035472 -0.035201 0.006510 10.86314 1.41752 4.23139 -0.035472 -0.035201 -0.006510 20.26739 1.43245 8.99357 0.012753 0.010164 0.001737 18.26773 1.43245 0.30585 -0.012753 0.010164 -0.001737 8.42141 6.58310 0.34756 -0.012753 -0.010164 -0.001737 10.42107 6.58310 9.03527 0.012753 -0.010164 0.001737 21.11180 2.96163 1.44824 0.018522 0.003124 -0.026910 17.42331 2.96163 7.85118 -0.018522 0.003124 0.026910 7.57699 5.05392 7.89289 -0.018522 -0.003124 0.026910 11.26549 5.05392 1.48995 0.018522 -0.003124 -0.026910 22.62848 5.35993 4.89906 0.030213 -0.023868 0.011130 15.90664 5.35993 4.40035 -0.030213 -0.023868 -0.011130 6.06032 2.65562 4.44206 -0.030213 0.023868 -0.011130 12.78216 2.65562 4.94077 0.030213 0.023868 0.011130 3.40755 2.69876 0.14944 0.022269 0.022749 0.033745 15.43493 2.69876 9.23339 -0.022269 0.022749 -0.033745 25.28124 5.31679 9.19168 -0.022269 -0.022749 -0.033745 13.25387 5.31679 0.10773 0.022269 -0.022749 0.033745 0.60245 0.00000 2.00000 -0.024756 -0.000000 0.022264 18.24004 0.00000 7.38283 0.024756 -0.000000 -0.022264 9.97219 0.00000 6.64654 -0.006365 -0.000000 0.014971 8.87029 0.00000 2.73629 0.006365 -0.000000 -0.014971 3.64194 2.74192 6.11686 -0.014482 0.006070 -0.017653 15.20054 2.74192 3.26597 0.014482 0.006070 0.017653 25.04686 5.27363 3.22427 0.014482 -0.006070 0.017653 13.48826 5.27363 6.07515 -0.014482 -0.006070 -0.017653 20.21259 5.82420 1.57088 0.005839 0.000978 -0.050531 18.32252 5.82420 7.72853 -0.005839 0.000978 0.050531 8.47621 2.19135 7.77024 -0.005839 -0.000978 0.050531 10.36627 2.19135 1.61259 0.005839 -0.000978 -0.050531 19.81417 2.38349 6.03888 -0.002824 -0.012784 0.011376 18.72094 2.38349 3.26054 0.002824 -0.012784 -0.011376 8.87463 5.63206 3.30225 0.002824 0.012784 -0.011376 9.96786 5.63206 6.08058 -0.002824 0.012784 0.011376 3.58362 3.00689 3.19464 -0.017208 0.005520 -0.002024 15.25886 3.00689 6.18819 0.017208 0.005520 0.002024 25.10517 5.00866 6.14648 0.017208 -0.005520 0.002024 13.42994 5.00866 3.15293 -0.017208 -0.005520 -0.002024 12.32273 0.00000 7.80526 -0.021349 -0.000000 0.027928 6.51976 0.00000 1.57757 0.021349 -0.000000 -0.027928 1.55053 0.00000 2.25790 -0.015393 -0.000000 0.004216 17.29196 0.00000 7.12493 0.015393 -0.000000 -0.004216 0.08767 0.00000 2.82316 -0.014275 -0.000000 -0.010431 18.75481 0.00000 6.55967 0.014275 -0.000000 0.010431 10.90644 0.00000 6.99694 0.027385 -0.000000 0.015258 7.93604 0.00000 2.38589 -0.027385 -0.000000 -0.015258 9.41240 0.00000 7.44126 -0.007405 -0.000000 -0.008419 9.43009 0.00000 1.94157 0.007405 -0.000000 0.008419 4.26219 2.44610 6.85279 0.013242 -0.006507 0.011866 14.58030 2.44610 2.53004 -0.013242 -0.006507 -0.011866 24.42661 5.56945 2.48833 -0.013242 0.006507 -0.011866 14.10850 5.56945 6.81109 0.013242 0.006507 0.011866 3.07948 1.95253 5.92380 -0.018033 0.000193 -0.001881 15.76301 1.95253 3.45903 0.018033 0.000193 0.001881 25.60932 6.06302 3.41732 0.018033 -0.000193 0.001881 12.92579 6.06302 5.88210 -0.018033 -0.000193 -0.001881 21.11647 5.80822 1.16504 -0.034450 -0.021020 0.007821 17.41864 5.80822 8.13438 0.034450 -0.021020 -0.007821 7.57232 2.20733 8.17609 0.034450 0.021020 -0.007821 11.27016 2.20733 1.20674 -0.034450 0.021020 0.007821 20.35891 6.27841 2.43523 0.020148 -0.005677 0.010017 18.17620 6.27841 6.86418 -0.020148 -0.005677 -0.010017 8.32989 1.73714 6.90589 -0.020148 0.005677 -0.010017 10.51259 1.73714 2.47694 0.020148 0.005677 0.010017 20.21835 2.68928 5.19604 0.027381 -0.009041 0.003790 18.31677 2.68928 4.10338 -0.027381 -0.009041 -0.003790 8.47045 5.32627 4.14509 -0.027381 0.009041 -0.003790 10.37203 5.32627 5.23775 0.027381 0.009041 0.003790 20.40712 1.68794 6.39780 -0.003677 -0.003484 -0.012034 18.12799 1.68794 2.90162 0.003677 -0.003484 0.012034 8.28167 6.32761 2.94333 0.003677 0.003484 0.012034 10.56081 6.32761 6.43950 -0.003677 0.003484 -0.012034 3.64611 2.02007 3.14639 0.010935 -0.009927 0.009778 15.19638 2.02007 6.23644 -0.010935 -0.009927 -0.009778 25.04269 5.99548 6.19474 -0.010935 0.009927 -0.009778 13.49242 5.99548 3.10468 0.010935 0.009927 0.009778 22.44987 3.21195 2.60182 0.005328 0.002773 0.015993 16.08524 3.21195 6.69759 -0.005328 0.002773 -0.015993 6.23892 4.80360 6.73930 -0.005328 -0.002773 -0.015993 12.60356 4.80360 2.64353 0.005328 -0.002773 0.015993 13.26355 0.00000 7.48322 -0.000692 -0.000000 0.016766 5.57894 0.00000 1.89962 0.000692 -0.000000 -0.016766 12.31049 0.00000 8.78679 -0.014497 -0.000000 0.000630 6.53200 0.00000 0.59604 0.014497 -0.000000 -0.000630 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3015855725 eV energy without entropy= -689.3015855725 energy(sigma->0) = -689.30158557 d Force = 0.5418757E-03[-0.825E-04, 0.117E-02] d Energy = 0.5742690E-03-0.324E-04 d Force =-0.2006047E+00[-0.204E+00,-0.198E+00] d Ewald = 0.2479952E+00-0.449E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1667296E-02 (-0.7381665E-01) number of electron 560.0000047 magnetization augmentation part 35.1223424 magnetization free energy = -0.676718378094E+03 energy without entropy= -0.676718378094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1412395E-02 (-0.1686266E-02) number of electron 560.0000047 magnetization augmentation part 35.1262261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9349 0.9349 free energy = -0.676719790488E+03 energy without entropy= -0.676719790488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.9283526E-04 (-0.3048009E-04) number of electron 560.0000047 magnetization augmentation part 35.1271927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5150 1.0646 1.9654 free energy = -0.676719697653E+03 energy without entropy= -0.676719697653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1399065E-04 (-0.2419689E-04) number of electron 560.0000047 magnetization augmentation part 35.1267371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 2.2477 0.9923 0.9923 free energy = -0.676719683663E+03 energy without entropy= -0.676719683663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2632674E-05 (-0.3874048E-05) number of electron 560.0000047 magnetization augmentation part 35.1267371 magnetization free energy = -0.676719686295E+03 energy without entropy= -0.676719686295E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3842 2 -35.3842 3 -34.8658 4 -34.8658 5 -34.8170 6 -34.8170 7 -34.8170 8 -34.8170 9 -39.0016 10 -38.7564 11 -38.9029 12 -38.9029 13 -38.8594 14 -38.8594 15 -38.8594 16 -38.8594 17 -95.1100 18 -95.1100 19 -95.1100 20 -95.1100 21 -94.6189 22 -94.6189 23 -94.6189 24 -94.6189 25 -93.8111 26 -93.8111 27 -93.4864 28 -93.4864 29 -93.1330 30 -93.1330 31 -93.1330 32 -93.1330 33 -74.2239 34 -74.2239 35 -74.2239 36 -74.2239 37 -74.6686 38 -74.6686 39 -74.6686 40 -74.6686 41 -74.5608 42 -74.5608 43 -74.5608 44 -74.5608 45 -74.7998 46 -74.7998 47 -74.7998 48 -74.7998 49 -74.2400 50 -74.2400 51 -74.2400 52 -74.2400 53 -74.3181 54 -74.3181 55 -74.3181 56 -74.3181 57 -74.6874 58 -74.6874 59 -74.6874 60 -74.6874 61 -73.9687 62 -73.9687 63 -73.9687 64 -73.9687 65 -74.9755 66 -74.9755 67 -74.8137 68 -74.8137 69 -75.0675 70 -75.0675 71 -75.0675 72 -75.0675 73 -74.6581 74 -74.6581 75 -74.6581 76 -74.6581 77 -75.1322 78 -75.1322 79 -75.1322 80 -75.1322 81 -74.9372 82 -74.9372 83 -74.9372 84 -74.9372 85 -75.0464 86 -75.0464 87 -38.4998 88 -38.4998 89 -38.9363 90 -38.9363 91 -37.9799 92 -37.9799 93 -38.8623 94 -38.8623 95 -38.1532 96 -38.1531 97 -38.1532 98 -38.1531 99 -38.6268 100 -38.6269 101 -38.6268 102 -38.6269 103 -38.0164 104 -38.0164 105 -38.0164 106 -38.0164 107 -38.3117 108 -38.3117 109 -38.3117 110 -38.3117 111 -38.6920 112 -38.6919 113 -38.6920 114 -38.6919 115 -38.6901 116 -38.6901 117 -38.6901 118 -38.6901 119 -38.4388 120 -38.4388 121 -38.4388 122 -38.4388 123 -38.1734 124 -38.1734 125 -38.1734 126 -38.1734 127 -38.5050 128 -38.5050 129 -38.7255 130 -38.7255 E-fermi : -0.0640 XC(G=0): -8.6411 alpha+bet : -7.8886 Fermi energy: -0.0640188322 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1056 2.00000 2 -28.1056 2.00000 3 -27.6120 2.00000 4 -27.6118 2.00000 5 -27.5564 2.00000 6 -27.5563 2.00000 7 -27.5498 2.00000 8 -27.5497 2.00000 9 -23.5712 2.00000 10 -23.5612 2.00000 11 -23.4967 2.00000 12 -23.4932 2.00000 13 -23.0489 2.00000 14 -23.0438 2.00000 15 -22.9921 2.00000 16 -22.9876 2.00000 17 -19.9441 2.00000 18 -19.9251 2.00000 19 -19.8631 2.00000 20 -19.8504 2.00000 21 -19.7997 2.00000 22 -19.7969 2.00000 23 -19.7803 2.00000 24 -19.7465 2.00000 25 -19.6794 2.00000 26 -19.6779 2.00000 27 -19.6527 2.00000 28 -19.6368 2.00000 29 -19.6274 2.00000 30 -19.6161 2.00000 31 -19.5791 2.00000 32 -19.5761 2.00000 33 -19.5611 2.00000 34 -19.5570 2.00000 35 -19.5345 2.00000 36 -19.4913 2.00000 37 -19.3701 2.00000 38 -19.3535 2.00000 39 -19.3344 2.00000 40 -19.3140 2.00000 41 -19.3135 2.00000 42 -19.3045 2.00000 43 -19.2525 2.00000 44 -19.2452 2.00000 45 -19.2349 2.00000 46 -19.2229 2.00000 47 -19.1985 2.00000 48 -19.1899 2.00000 49 -19.1441 2.00000 50 -19.1290 2.00000 51 -18.9071 2.00000 52 -18.8651 2.00000 53 -18.8448 2.00000 54 -18.8295 2.00000 55 -18.8207 2.00000 56 -18.8044 2.00000 57 -18.7830 2.00000 58 -18.7822 2.00000 59 -18.7451 2.00000 60 -18.7332 2.00000 61 -18.6928 2.00000 62 -18.6766 2.00000 63 -13.4873 2.00000 64 -13.4862 2.00000 65 -13.0928 2.00000 66 -13.0907 2.00000 67 -12.9071 2.00000 68 -12.9041 2.00000 69 -12.7670 2.00000 70 -12.7645 2.00000 71 -11.6249 2.00000 72 -11.6245 2.00000 73 -11.6060 2.00000 74 -11.6037 2.00000 75 -11.5703 2.00000 76 -11.5701 2.00000 77 -11.1712 2.00000 78 -11.1630 2.00000 79 -11.1506 2.00000 80 -11.1424 2.00000 81 -11.1299 2.00000 82 -11.1277 2.00000 83 -11.1211 2.00000 84 -11.1103 2.00000 85 -11.1005 2.00000 86 -11.0950 2.00000 87 -11.0775 2.00000 88 -11.0743 2.00000 89 -11.0513 2.00000 90 -11.0485 2.00000 91 -11.0482 2.00000 92 -11.0463 2.00000 93 -11.0366 2.00000 94 -11.0354 2.00000 95 -9.5860 2.00000 96 -9.4014 2.00000 97 -9.3489 2.00000 98 -9.1749 2.00000 99 -8.9885 2.00000 100 -8.7524 2.00000 101 -8.7478 2.00000 102 -8.6256 2.00000 103 -8.0823 2.00000 104 -8.0043 2.00000 105 -7.7826 2.00000 106 -7.7726 2.00000 107 -7.7561 2.00000 108 -7.7457 2.00000 109 -7.6758 2.00000 110 -7.6634 2.00000 111 -7.5553 2.00000 112 -7.5529 2.00000 113 -7.5157 2.00000 114 -7.4898 2.00000 115 -7.4778 2.00000 116 -7.4581 2.00000 117 -7.4264 2.00000 118 -7.4137 2.00000 119 -7.3906 2.00000 120 -7.2775 2.00000 121 -7.2750 2.00000 122 -7.2385 2.00000 123 -7.1524 2.00000 124 -7.1245 2.00000 125 -7.0645 2.00000 126 -7.0148 2.00000 127 -6.9861 2.00000 128 -6.8370 2.00000 129 -6.8351 2.00000 130 -6.7276 2.00000 131 -6.6921 2.00000 132 -6.6766 2.00000 133 -6.6692 2.00000 134 -6.6127 2.00000 135 -6.5677 2.00000 136 -6.5551 2.00000 137 -6.4120 2.00000 138 -6.3549 2.00000 139 -6.2755 2.00000 140 -6.2610 2.00000 141 -6.2380 2.00000 142 -6.1196 2.00000 143 -6.1156 2.00000 144 -6.1077 2.00000 145 -5.9058 2.00000 146 -5.8962 2.00000 147 -5.7222 2.00000 148 -5.6841 2.00000 149 -5.4426 2.00000 150 -5.3944 2.00000 151 -5.2463 2.00000 152 -5.2173 2.00000 153 -5.0288 2.00000 154 -4.9489 2.00000 155 -4.9436 2.00000 156 -4.8054 2.00000 157 -4.7928 2.00000 158 -4.7528 2.00000 159 -4.6559 2.00000 160 -4.6406 2.00000 161 -4.6118 2.00000 162 -4.5526 2.00000 163 -4.5190 2.00000 164 -4.4850 2.00000 165 -4.3532 2.00000 166 -4.3464 2.00000 167 -4.1576 2.00000 168 -4.1371 2.00000 169 -3.9098 2.00000 170 -3.8017 2.00000 171 -3.7989 2.00000 172 -3.7793 2.00000 173 -3.7016 2.00000 174 -3.6744 2.00000 175 -3.6145 2.00000 176 -3.5726 2.00000 177 -3.4945 2.00000 178 -3.4613 2.00000 179 -3.4586 2.00000 180 -3.3934 2.00000 181 -3.3329 2.00000 182 -3.2854 2.00000 183 -3.2698 2.00000 184 -3.2454 2.00000 185 -3.2307 2.00000 186 -3.2299 2.00000 187 -3.1844 2.00000 188 -3.1714 2.00000 189 -3.1043 2.00000 190 -3.0987 2.00000 191 -3.0959 2.00000 192 -3.0194 2.00000 193 -2.9537 2.00000 194 -2.9516 2.00000 195 -2.8850 2.00000 196 -2.8553 2.00000 197 -2.8376 2.00000 198 -2.8167 2.00000 199 -2.7763 2.00000 200 -2.7404 2.00000 201 -2.7391 2.00000 202 -2.7137 2.00000 203 -2.5611 2.00000 204 -2.5190 2.00000 205 -2.5179 2.00000 206 -2.4856 2.00000 207 -2.4831 2.00000 208 -2.4693 2.00000 209 -2.3792 2.00000 210 -2.3465 2.00000 211 -2.3306 2.00000 212 -2.3214 2.00000 213 -2.2832 2.00000 214 -2.2599 2.00000 215 -2.2454 2.00000 216 -2.2095 2.00000 217 -2.1592 2.00000 218 -2.1239 2.00000 219 -2.0070 2.00000 220 -1.9663 2.00000 221 -1.9324 2.00000 222 -1.9135 2.00000 223 -1.8302 2.00000 224 -1.8265 2.00000 225 -1.7992 2.00000 226 -1.7961 2.00000 227 -1.7638 2.00000 228 -1.6660 2.00000 229 -1.6488 2.00000 230 -1.6461 2.00000 231 -1.6010 2.00000 232 -1.5804 2.00000 233 -1.5586 2.00000 234 -1.5536 2.00000 235 -1.4286 2.00000 236 -1.4178 2.00000 237 -1.3875 2.00000 238 -1.3661 2.00000 239 -1.3467 2.00000 240 -1.3445 2.00000 241 -1.3091 2.00000 242 -1.3072 2.00000 243 -1.2925 2.00000 244 -1.2813 2.00000 245 -1.2475 2.00000 246 -1.2229 2.00000 247 -1.2049 2.00000 248 -1.1923 2.00000 249 -1.1585 2.00000 250 -1.1445 2.00000 251 -1.1095 2.00000 252 -1.0730 2.00000 253 -1.0703 2.00000 254 -1.0585 2.00000 255 -1.0352 2.00000 256 -0.9890 2.00000 257 -0.9799 2.00000 258 -0.9420 2.00000 259 -0.9231 2.00000 260 -0.9100 2.00000 261 -0.8992 2.00000 262 -0.8898 2.00000 263 -0.8822 2.00000 264 -0.8767 2.00000 265 -0.8534 2.00000 266 -0.8401 2.00000 267 -0.7831 2.00000 268 -0.7407 2.00000 269 -0.7082 2.00000 270 -0.6697 2.00000 271 -0.6532 2.00000 272 -0.6436 2.00000 273 -0.6253 2.00000 274 -0.6157 2.00000 275 -0.5823 2.00000 276 -0.5616 2.00000 277 -0.4751 2.00000 278 -0.4736 2.00000 279 -0.3765 2.00000 280 -0.3374 2.00000 281 4.6501 0.00000 282 5.7765 0.00000 283 5.9294 0.00000 284 6.3799 0.00000 285 6.3848 0.00000 286 6.5437 0.00000 287 6.5466 0.00000 288 6.6747 0.00000 289 6.8366 0.00000 290 6.8847 0.00000 291 7.1044 0.00000 292 7.1388 0.00000 293 7.1806 0.00000 294 7.2340 0.00000 295 7.2733 0.00000 296 7.3309 0.00000 297 7.3484 0.00000 298 7.3898 0.00000 299 7.6489 0.00000 300 7.6928 0.00000 301 7.7199 0.00000 302 7.7307 0.00000 303 7.7359 0.00000 304 7.7781 0.00000 305 7.7859 0.00000 306 7.8483 0.00000 307 7.8753 0.00000 308 7.9005 0.00000 309 7.9006 0.00000 310 7.9439 0.00000 311 7.9671 0.00000 312 7.9678 0.00000 313 7.9975 0.00000 314 8.0382 0.00000 315 8.0966 0.00000 316 8.1074 0.00000 317 8.1169 0.00000 318 8.1772 0.00000 319 8.1840 0.00000 320 8.1927 0.00000 321 8.2449 0.00000 322 8.2763 0.00000 323 8.3091 0.00000 324 8.4175 0.00000 325 8.4278 0.00000 326 8.4294 0.00000 327 8.4368 0.00000 328 8.4397 0.00000 329 8.5360 0.00000 330 8.5378 0.00000 331 8.6292 0.00000 332 8.6412 0.00000 333 8.6496 0.00000 334 8.6938 0.00000 335 8.7075 0.00000 336 8.7691 0.00000 337 8.8155 0.00000 338 8.8277 0.00000 339 8.9122 0.00000 340 8.9184 0.00000 341 8.9205 0.00000 342 8.9489 0.00000 343 8.9894 0.00000 344 9.0228 0.00000 345 9.0364 0.00000 346 9.0996 0.00000 347 9.1182 0.00000 348 9.1259 0.00000 349 9.1624 0.00000 350 9.1942 0.00000 351 9.2042 0.00000 352 9.2381 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1056 2.00000 2 -28.1056 2.00000 3 -27.6119 2.00000 4 -27.6119 2.00000 5 -27.5564 2.00000 6 -27.5564 2.00000 7 -27.5497 2.00000 8 -27.5497 2.00000 9 -23.5704 2.00000 10 -23.5620 2.00000 11 -23.4975 2.00000 12 -23.4923 2.00000 13 -23.0495 2.00000 14 -23.0433 2.00000 15 -22.9914 2.00000 16 -22.9882 2.00000 17 -19.9398 2.00000 18 -19.9302 2.00000 19 -19.8611 2.00000 20 -19.8495 2.00000 21 -19.7995 2.00000 22 -19.7989 2.00000 23 -19.7788 2.00000 24 -19.7505 2.00000 25 -19.6784 2.00000 26 -19.6763 2.00000 27 -19.6517 2.00000 28 -19.6335 2.00000 29 -19.6320 2.00000 30 -19.6137 2.00000 31 -19.5845 2.00000 32 -19.5775 2.00000 33 -19.5586 2.00000 34 -19.5570 2.00000 35 -19.5338 2.00000 36 -19.4906 2.00000 37 -19.3695 2.00000 38 -19.3541 2.00000 39 -19.3342 2.00000 40 -19.3146 2.00000 41 -19.3111 2.00000 42 -19.3064 2.00000 43 -19.2487 2.00000 44 -19.2424 2.00000 45 -19.2421 2.00000 46 -19.2231 2.00000 47 -19.2030 2.00000 48 -19.1837 2.00000 49 -19.1409 2.00000 50 -19.1328 2.00000 51 -18.9070 2.00000 52 -18.8657 2.00000 53 -18.8447 2.00000 54 -18.8301 2.00000 55 -18.8209 2.00000 56 -18.8035 2.00000 57 -18.7831 2.00000 58 -18.7814 2.00000 59 -18.7452 2.00000 60 -18.7333 2.00000 61 -18.6931 2.00000 62 -18.6765 2.00000 63 -13.4870 2.00000 64 -13.4865 2.00000 65 -13.0930 2.00000 66 -13.0904 2.00000 67 -12.9059 2.00000 68 -12.9054 2.00000 69 -12.7659 2.00000 70 -12.7654 2.00000 71 -11.6251 2.00000 72 -11.6246 2.00000 73 -11.6053 2.00000 74 -11.6044 2.00000 75 -11.5702 2.00000 76 -11.5701 2.00000 77 -11.1680 2.00000 78 -11.1678 2.00000 79 -11.1475 2.00000 80 -11.1471 2.00000 81 -11.1249 2.00000 82 -11.1241 2.00000 83 -11.1205 2.00000 84 -11.1194 2.00000 85 -11.0962 2.00000 86 -11.0959 2.00000 87 -11.0761 2.00000 88 -11.0761 2.00000 89 -11.0506 2.00000 90 -11.0503 2.00000 91 -11.0472 2.00000 92 -11.0472 2.00000 93 -11.0359 2.00000 94 -11.0358 2.00000 95 -9.5798 2.00000 96 -9.4116 2.00000 97 -9.3438 2.00000 98 -9.1885 2.00000 99 -8.9502 2.00000 100 -8.7972 2.00000 101 -8.7376 2.00000 102 -8.6189 2.00000 103 -8.0550 2.00000 104 -8.0332 2.00000 105 -7.7930 2.00000 106 -7.7786 2.00000 107 -7.7399 2.00000 108 -7.7237 2.00000 109 -7.6881 2.00000 110 -7.6281 2.00000 111 -7.6088 2.00000 112 -7.5448 2.00000 113 -7.5203 2.00000 114 -7.5195 2.00000 115 -7.4737 2.00000 116 -7.4251 2.00000 117 -7.4097 2.00000 118 -7.4045 2.00000 119 -7.3760 2.00000 120 -7.3239 2.00000 121 -7.2619 2.00000 122 -7.2084 2.00000 123 -7.1688 2.00000 124 -7.1405 2.00000 125 -7.0482 2.00000 126 -7.0159 2.00000 127 -6.9680 2.00000 128 -6.9617 2.00000 129 -6.7856 2.00000 130 -6.7216 2.00000 131 -6.6770 2.00000 132 -6.6693 2.00000 133 -6.6474 2.00000 134 -6.6068 2.00000 135 -6.5654 2.00000 136 -6.5522 2.00000 137 -6.4364 2.00000 138 -6.3469 2.00000 139 -6.2825 2.00000 140 -6.2526 2.00000 141 -6.2488 2.00000 142 -6.1237 2.00000 143 -6.1113 2.00000 144 -6.1078 2.00000 145 -5.9140 2.00000 146 -5.8886 2.00000 147 -5.7142 2.00000 148 -5.6908 2.00000 149 -5.4254 2.00000 150 -5.4050 2.00000 151 -5.2716 2.00000 152 -5.2155 2.00000 153 -5.0066 2.00000 154 -4.9859 2.00000 155 -4.8659 2.00000 156 -4.8243 2.00000 157 -4.7541 2.00000 158 -4.7278 2.00000 159 -4.7114 2.00000 160 -4.6558 2.00000 161 -4.6325 2.00000 162 -4.5501 2.00000 163 -4.4966 2.00000 164 -4.4930 2.00000 165 -4.3655 2.00000 166 -4.3520 2.00000 167 -4.1649 2.00000 168 -4.1327 2.00000 169 -3.9233 2.00000 170 -3.8115 2.00000 171 -3.7895 2.00000 172 -3.7646 2.00000 173 -3.6951 2.00000 174 -3.6811 2.00000 175 -3.6186 2.00000 176 -3.5937 2.00000 177 -3.4796 2.00000 178 -3.4751 2.00000 179 -3.4561 2.00000 180 -3.4094 2.00000 181 -3.3289 2.00000 182 -3.2892 2.00000 183 -3.2616 2.00000 184 -3.2486 2.00000 185 -3.2008 2.00000 186 -3.2000 2.00000 187 -3.1754 2.00000 188 -3.1509 2.00000 189 -3.1468 2.00000 190 -3.1043 2.00000 191 -3.0805 2.00000 192 -3.0139 2.00000 193 -2.9648 2.00000 194 -2.9454 2.00000 195 -2.9299 2.00000 196 -2.8594 2.00000 197 -2.8396 2.00000 198 -2.7867 2.00000 199 -2.7543 2.00000 200 -2.7519 2.00000 201 -2.7490 2.00000 202 -2.6972 2.00000 203 -2.5314 2.00000 204 -2.5212 2.00000 205 -2.5153 2.00000 206 -2.5029 2.00000 207 -2.4803 2.00000 208 -2.4778 2.00000 209 -2.3910 2.00000 210 -2.3481 2.00000 211 -2.3242 2.00000 212 -2.3188 2.00000 213 -2.2769 2.00000 214 -2.2543 2.00000 215 -2.2494 2.00000 216 -2.2167 2.00000 217 -2.1507 2.00000 218 -2.1327 2.00000 219 -1.9950 2.00000 220 -1.9684 2.00000 221 -1.9629 2.00000 222 -1.9347 2.00000 223 -1.8419 2.00000 224 -1.8239 2.00000 225 -1.7937 2.00000 226 -1.7741 2.00000 227 -1.7368 2.00000 228 -1.6807 2.00000 229 -1.6545 2.00000 230 -1.6533 2.00000 231 -1.5870 2.00000 232 -1.5811 2.00000 233 -1.5696 2.00000 234 -1.5193 2.00000 235 -1.4634 2.00000 236 -1.3991 2.00000 237 -1.3842 2.00000 238 -1.3790 2.00000 239 -1.3454 2.00000 240 -1.3376 2.00000 241 -1.3264 2.00000 242 -1.3090 2.00000 243 -1.2822 2.00000 244 -1.2616 2.00000 245 -1.2492 2.00000 246 -1.2469 2.00000 247 -1.1876 2.00000 248 -1.1828 2.00000 249 -1.1755 2.00000 250 -1.1254 2.00000 251 -1.0982 2.00000 252 -1.0980 2.00000 253 -1.0814 2.00000 254 -1.0610 2.00000 255 -1.0443 2.00000 256 -0.9842 2.00000 257 -0.9696 2.00000 258 -0.9407 2.00000 259 -0.9402 2.00000 260 -0.9153 2.00000 261 -0.9133 2.00000 262 -0.8905 2.00000 263 -0.8831 2.00000 264 -0.8823 2.00000 265 -0.8175 2.00000 266 -0.8120 2.00000 267 -0.7912 2.00000 268 -0.7329 2.00000 269 -0.6986 2.00000 270 -0.6688 2.00000 271 -0.6613 2.00000 272 -0.6454 2.00000 273 -0.6367 2.00000 274 -0.6254 2.00000 275 -0.5778 2.00000 276 -0.5725 2.00000 277 -0.5213 2.00000 278 -0.3985 2.00000 279 -0.3872 2.00000 280 -0.3628 2.00000 281 5.0289 0.00000 282 5.1338 0.00000 283 6.0981 0.00000 284 6.1379 0.00000 285 6.4977 0.00000 286 6.5384 0.00000 287 6.5500 0.00000 288 6.7537 0.00000 289 6.9374 0.00000 290 7.0761 0.00000 291 7.0858 0.00000 292 7.1209 0.00000 293 7.2395 0.00000 294 7.2622 0.00000 295 7.3037 0.00000 296 7.3730 0.00000 297 7.3972 0.00000 298 7.5366 0.00000 299 7.5457 0.00000 300 7.5797 0.00000 301 7.6328 0.00000 302 7.6773 0.00000 303 7.7367 0.00000 304 7.7506 0.00000 305 7.7966 0.00000 306 7.8016 0.00000 307 7.8431 0.00000 308 7.8841 0.00000 309 7.8980 0.00000 310 7.9141 0.00000 311 7.9548 0.00000 312 7.9571 0.00000 313 8.0263 0.00000 314 8.0314 0.00000 315 8.0632 0.00000 316 8.0780 0.00000 317 8.1628 0.00000 318 8.1894 0.00000 319 8.2126 0.00000 320 8.2509 0.00000 321 8.2698 0.00000 322 8.2796 0.00000 323 8.3379 0.00000 324 8.3482 0.00000 325 8.3742 0.00000 326 8.4011 0.00000 327 8.4169 0.00000 328 8.4347 0.00000 329 8.5033 0.00000 330 8.5343 0.00000 331 8.5799 0.00000 332 8.5872 0.00000 333 8.6425 0.00000 334 8.7324 0.00000 335 8.7371 0.00000 336 8.8207 0.00000 337 8.8302 0.00000 338 8.8431 0.00000 339 8.8632 0.00000 340 8.9296 0.00000 341 8.9532 0.00000 342 8.9538 0.00000 343 8.9763 0.00000 344 8.9922 0.00000 345 9.0350 0.00000 346 9.0650 0.00000 347 9.1402 0.00000 348 9.1592 0.00000 349 9.1976 0.00000 350 9.2201 0.00000 351 9.2293 0.00000 352 9.2491 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1056 2.00000 2 -28.1056 2.00000 3 -27.6120 2.00000 4 -27.6118 2.00000 5 -27.5564 2.00000 6 -27.5563 2.00000 7 -27.5498 2.00000 8 -27.5497 2.00000 9 -23.5696 2.00000 10 -23.5628 2.00000 11 -23.4984 2.00000 12 -23.4915 2.00000 13 -23.0501 2.00000 14 -23.0427 2.00000 15 -22.9909 2.00000 16 -22.9888 2.00000 17 -19.9457 2.00000 18 -19.9230 2.00000 19 -19.8611 2.00000 20 -19.8495 2.00000 21 -19.8015 2.00000 22 -19.7983 2.00000 23 -19.7751 2.00000 24 -19.7548 2.00000 25 -19.6820 2.00000 26 -19.6708 2.00000 27 -19.6520 2.00000 28 -19.6335 2.00000 29 -19.6323 2.00000 30 -19.6182 2.00000 31 -19.5842 2.00000 32 -19.5770 2.00000 33 -19.5581 2.00000 34 -19.5558 2.00000 35 -19.5348 2.00000 36 -19.4896 2.00000 37 -19.3666 2.00000 38 -19.3555 2.00000 39 -19.3343 2.00000 40 -19.3177 2.00000 41 -19.3126 2.00000 42 -19.3026 2.00000 43 -19.2460 2.00000 44 -19.2459 2.00000 45 -19.2376 2.00000 46 -19.2286 2.00000 47 -19.2067 2.00000 48 -19.1775 2.00000 49 -19.1382 2.00000 50 -19.1370 2.00000 51 -18.9067 2.00000 52 -18.8663 2.00000 53 -18.8445 2.00000 54 -18.8311 2.00000 55 -18.8207 2.00000 56 -18.8028 2.00000 57 -18.7835 2.00000 58 -18.7807 2.00000 59 -18.7454 2.00000 60 -18.7333 2.00000 61 -18.6934 2.00000 62 -18.6764 2.00000 63 -13.4878 2.00000 64 -13.4858 2.00000 65 -13.0932 2.00000 66 -13.0901 2.00000 67 -12.9066 2.00000 68 -12.9046 2.00000 69 -12.7674 2.00000 70 -12.7638 2.00000 71 -11.6257 2.00000 72 -11.6243 2.00000 73 -11.6051 2.00000 74 -11.6046 2.00000 75 -11.5703 2.00000 76 -11.5700 2.00000 77 -11.1709 2.00000 78 -11.1633 2.00000 79 -11.1509 2.00000 80 -11.1417 2.00000 81 -11.1292 2.00000 82 -11.1287 2.00000 83 -11.1206 2.00000 84 -11.1116 2.00000 85 -11.1014 2.00000 86 -11.0945 2.00000 87 -11.0776 2.00000 88 -11.0741 2.00000 89 -11.0519 2.00000 90 -11.0494 2.00000 91 -11.0476 2.00000 92 -11.0457 2.00000 93 -11.0365 2.00000 94 -11.0355 2.00000 95 -9.5805 2.00000 96 -9.4032 2.00000 97 -9.3463 2.00000 98 -9.1832 2.00000 99 -8.9576 2.00000 100 -8.7909 2.00000 101 -8.7896 2.00000 102 -8.5707 2.00000 103 -8.0714 2.00000 104 -7.9985 2.00000 105 -7.8054 2.00000 106 -7.8044 2.00000 107 -7.7275 2.00000 108 -7.7149 2.00000 109 -7.6961 2.00000 110 -7.6629 2.00000 111 -7.6024 2.00000 112 -7.5188 2.00000 113 -7.4979 2.00000 114 -7.4965 2.00000 115 -7.4668 2.00000 116 -7.4608 2.00000 117 -7.4262 2.00000 118 -7.3875 2.00000 119 -7.3587 2.00000 120 -7.3385 2.00000 121 -7.2634 2.00000 122 -7.2286 2.00000 123 -7.1894 2.00000 124 -7.1340 2.00000 125 -7.0637 2.00000 126 -7.0082 2.00000 127 -6.9409 2.00000 128 -6.9115 2.00000 129 -6.8648 2.00000 130 -6.7310 2.00000 131 -6.6643 2.00000 132 -6.6634 2.00000 133 -6.6484 2.00000 134 -6.5836 2.00000 135 -6.5735 2.00000 136 -6.5439 2.00000 137 -6.4152 2.00000 138 -6.3775 2.00000 139 -6.2788 2.00000 140 -6.2527 2.00000 141 -6.2446 2.00000 142 -6.1211 2.00000 143 -6.1204 2.00000 144 -6.1024 2.00000 145 -5.9242 2.00000 146 -5.8804 2.00000 147 -5.7054 2.00000 148 -5.6942 2.00000 149 -5.4577 2.00000 150 -5.3614 2.00000 151 -5.2941 2.00000 152 -5.2140 2.00000 153 -5.0354 2.00000 154 -4.9570 2.00000 155 -4.8750 2.00000 156 -4.7897 2.00000 157 -4.7220 2.00000 158 -4.7159 2.00000 159 -4.6964 2.00000 160 -4.6964 2.00000 161 -4.6496 2.00000 162 -4.5717 2.00000 163 -4.5461 2.00000 164 -4.4363 2.00000 165 -4.3706 2.00000 166 -4.3601 2.00000 167 -4.1691 2.00000 168 -4.1282 2.00000 169 -3.9395 2.00000 170 -3.7921 2.00000 171 -3.7803 2.00000 172 -3.7787 2.00000 173 -3.7153 2.00000 174 -3.6840 2.00000 175 -3.6011 2.00000 176 -3.5702 2.00000 177 -3.4913 2.00000 178 -3.4838 2.00000 179 -3.4335 2.00000 180 -3.4179 2.00000 181 -3.3423 2.00000 182 -3.2971 2.00000 183 -3.2520 2.00000 184 -3.2500 2.00000 185 -3.2175 2.00000 186 -3.1865 2.00000 187 -3.1834 2.00000 188 -3.1616 2.00000 189 -3.1164 2.00000 190 -3.1079 2.00000 191 -3.0657 2.00000 192 -3.0609 2.00000 193 -2.9696 2.00000 194 -2.9307 2.00000 195 -2.8870 2.00000 196 -2.8499 2.00000 197 -2.8199 2.00000 198 -2.7849 2.00000 199 -2.7830 2.00000 200 -2.7744 2.00000 201 -2.7240 2.00000 202 -2.6968 2.00000 203 -2.5603 2.00000 204 -2.5277 2.00000 205 -2.5082 2.00000 206 -2.4900 2.00000 207 -2.4862 2.00000 208 -2.4502 2.00000 209 -2.4015 2.00000 210 -2.3556 2.00000 211 -2.3479 2.00000 212 -2.2880 2.00000 213 -2.2579 2.00000 214 -2.2559 2.00000 215 -2.2535 2.00000 216 -2.2264 2.00000 217 -2.1477 2.00000 218 -2.1439 2.00000 219 -2.0097 2.00000 220 -1.9772 2.00000 221 -1.9247 2.00000 222 -1.8862 2.00000 223 -1.8476 2.00000 224 -1.8398 2.00000 225 -1.8375 2.00000 226 -1.7950 2.00000 227 -1.7405 2.00000 228 -1.6834 2.00000 229 -1.6565 2.00000 230 -1.6294 2.00000 231 -1.5907 2.00000 232 -1.5875 2.00000 233 -1.5740 2.00000 234 -1.5071 2.00000 235 -1.4384 2.00000 236 -1.4368 2.00000 237 -1.3811 2.00000 238 -1.3745 2.00000 239 -1.3518 2.00000 240 -1.3346 2.00000 241 -1.3264 2.00000 242 -1.3179 2.00000 243 -1.3169 2.00000 244 -1.2602 2.00000 245 -1.2528 2.00000 246 -1.2203 2.00000 247 -1.2132 2.00000 248 -1.1694 2.00000 249 -1.1577 2.00000 250 -1.1397 2.00000 251 -1.1099 2.00000 252 -1.0661 2.00000 253 -1.0581 2.00000 254 -1.0481 2.00000 255 -1.0183 2.00000 256 -0.9928 2.00000 257 -0.9812 2.00000 258 -0.9629 2.00000 259 -0.9620 2.00000 260 -0.9353 2.00000 261 -0.9080 2.00000 262 -0.8857 2.00000 263 -0.8842 2.00000 264 -0.8640 2.00000 265 -0.8216 2.00000 266 -0.7977 2.00000 267 -0.7843 2.00000 268 -0.7344 2.00000 269 -0.6946 2.00000 270 -0.6921 2.00000 271 -0.6619 2.00000 272 -0.6449 2.00000 273 -0.6351 2.00000 274 -0.6213 2.00000 275 -0.5825 2.00000 276 -0.5691 2.00000 277 -0.5096 2.00000 278 -0.4450 2.00000 279 -0.3824 2.00000 280 -0.3318 2.00000 281 5.2383 0.00000 282 5.3549 0.00000 283 5.3862 0.00000 284 6.0183 0.00000 285 6.4770 0.00000 286 6.6214 0.00000 287 6.8237 0.00000 288 6.8350 0.00000 289 7.0056 0.00000 290 7.0989 0.00000 291 7.1203 0.00000 292 7.1579 0.00000 293 7.1662 0.00000 294 7.3503 0.00000 295 7.3622 0.00000 296 7.3658 0.00000 297 7.3934 0.00000 298 7.4509 0.00000 299 7.5780 0.00000 300 7.5786 0.00000 301 7.6164 0.00000 302 7.6789 0.00000 303 7.7040 0.00000 304 7.7133 0.00000 305 7.7845 0.00000 306 7.8094 0.00000 307 7.8397 0.00000 308 7.8409 0.00000 309 7.8825 0.00000 310 7.8945 0.00000 311 7.9401 0.00000 312 7.9684 0.00000 313 8.0263 0.00000 314 8.0278 0.00000 315 8.1094 0.00000 316 8.1217 0.00000 317 8.1578 0.00000 318 8.1812 0.00000 319 8.2043 0.00000 320 8.2070 0.00000 321 8.2265 0.00000 322 8.2573 0.00000 323 8.3685 0.00000 324 8.3932 0.00000 325 8.3983 0.00000 326 8.4319 0.00000 327 8.4515 0.00000 328 8.5021 0.00000 329 8.5053 0.00000 330 8.5438 0.00000 331 8.5738 0.00000 332 8.6213 0.00000 333 8.6905 0.00000 334 8.7407 0.00000 335 8.7567 0.00000 336 8.7640 0.00000 337 8.7803 0.00000 338 8.8056 0.00000 339 8.8131 0.00000 340 8.8447 0.00000 341 8.8474 0.00000 342 8.9094 0.00000 343 8.9346 0.00000 344 9.0002 0.00000 345 9.0361 0.00000 346 9.0533 0.00000 347 9.0573 0.00000 348 9.0956 0.00000 349 9.1304 0.00000 350 9.2050 0.00000 351 9.2933 0.00000 352 9.2936 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1056 2.00000 2 -28.1056 2.00000 3 -27.6120 2.00000 4 -27.6118 2.00000 5 -27.5564 2.00000 6 -27.5563 2.00000 7 -27.5498 2.00000 8 -27.5497 2.00000 9 -23.5710 2.00000 10 -23.5611 2.00000 11 -23.4966 2.00000 12 -23.4931 2.00000 13 -23.0490 2.00000 14 -23.0440 2.00000 15 -22.9921 2.00000 16 -22.9876 2.00000 17 -19.9487 2.00000 18 -19.9299 2.00000 19 -19.8601 2.00000 20 -19.8531 2.00000 21 -19.7994 2.00000 22 -19.7977 2.00000 23 -19.7788 2.00000 24 -19.7376 2.00000 25 -19.6811 2.00000 26 -19.6776 2.00000 27 -19.6395 2.00000 28 -19.6315 2.00000 29 -19.6301 2.00000 30 -19.6263 2.00000 31 -19.5816 2.00000 32 -19.5764 2.00000 33 -19.5603 2.00000 34 -19.5552 2.00000 35 -19.5460 2.00000 36 -19.4789 2.00000 37 -19.3690 2.00000 38 -19.3525 2.00000 39 -19.3347 2.00000 40 -19.3126 2.00000 41 -19.3120 2.00000 42 -19.3057 2.00000 43 -19.2530 2.00000 44 -19.2452 2.00000 45 -19.2379 2.00000 46 -19.2092 2.00000 47 -19.2000 2.00000 48 -19.1829 2.00000 49 -19.1540 2.00000 50 -19.1354 2.00000 51 -18.9071 2.00000 52 -18.8659 2.00000 53 -18.8461 2.00000 54 -18.8319 2.00000 55 -18.8213 2.00000 56 -18.8042 2.00000 57 -18.7850 2.00000 58 -18.7826 2.00000 59 -18.7446 2.00000 60 -18.7326 2.00000 61 -18.6926 2.00000 62 -18.6763 2.00000 63 -13.4914 2.00000 64 -13.4911 2.00000 65 -13.0850 2.00000 66 -13.0819 2.00000 67 -12.9084 2.00000 68 -12.9051 2.00000 69 -12.7676 2.00000 70 -12.7632 2.00000 71 -11.6256 2.00000 72 -11.6252 2.00000 73 -11.6060 2.00000 74 -11.6043 2.00000 75 -11.5716 2.00000 76 -11.5710 2.00000 77 -11.1722 2.00000 78 -11.1640 2.00000 79 -11.1511 2.00000 80 -11.1427 2.00000 81 -11.1297 2.00000 82 -11.1273 2.00000 83 -11.1216 2.00000 84 -11.1115 2.00000 85 -11.1007 2.00000 86 -11.0949 2.00000 87 -11.0775 2.00000 88 -11.0748 2.00000 89 -11.0502 2.00000 90 -11.0498 2.00000 91 -11.0486 2.00000 92 -11.0463 2.00000 93 -11.0369 2.00000 94 -11.0358 2.00000 95 -9.5601 2.00000 96 -9.3665 2.00000 97 -9.3218 2.00000 98 -9.1424 2.00000 99 -9.0126 2.00000 100 -8.8107 2.00000 101 -8.8052 2.00000 102 -8.6603 2.00000 103 -8.0460 2.00000 104 -8.0054 2.00000 105 -7.8155 2.00000 106 -7.7717 2.00000 107 -7.7572 2.00000 108 -7.7466 2.00000 109 -7.6949 2.00000 110 -7.6805 2.00000 111 -7.5651 2.00000 112 -7.5488 2.00000 113 -7.5257 2.00000 114 -7.5096 2.00000 115 -7.4621 2.00000 116 -7.4376 2.00000 117 -7.4361 2.00000 118 -7.3786 2.00000 119 -7.3437 2.00000 120 -7.3019 2.00000 121 -7.2950 2.00000 122 -7.2596 2.00000 123 -7.1307 2.00000 124 -7.1252 2.00000 125 -7.0535 2.00000 126 -6.9598 2.00000 127 -6.9563 2.00000 128 -6.9484 2.00000 129 -6.7706 2.00000 130 -6.7425 2.00000 131 -6.6775 2.00000 132 -6.6535 2.00000 133 -6.6430 2.00000 134 -6.6059 2.00000 135 -6.5948 2.00000 136 -6.5040 2.00000 137 -6.4487 2.00000 138 -6.3363 2.00000 139 -6.2763 2.00000 140 -6.2600 2.00000 141 -6.2417 2.00000 142 -6.1660 2.00000 143 -6.1453 2.00000 144 -6.0789 2.00000 145 -5.9118 2.00000 146 -5.8946 2.00000 147 -5.7299 2.00000 148 -5.6734 2.00000 149 -5.4402 2.00000 150 -5.3727 2.00000 151 -5.2158 2.00000 152 -5.2045 2.00000 153 -5.0574 2.00000 154 -4.9719 2.00000 155 -4.9309 2.00000 156 -4.7957 2.00000 157 -4.7728 2.00000 158 -4.7676 2.00000 159 -4.6716 2.00000 160 -4.6531 2.00000 161 -4.6121 2.00000 162 -4.5877 2.00000 163 -4.5302 2.00000 164 -4.4347 2.00000 165 -4.3320 2.00000 166 -4.2884 2.00000 167 -4.2435 2.00000 168 -4.2113 2.00000 169 -3.8930 2.00000 170 -3.8694 2.00000 171 -3.8108 2.00000 172 -3.7719 2.00000 173 -3.6746 2.00000 174 -3.6649 2.00000 175 -3.6049 2.00000 176 -3.5652 2.00000 177 -3.4188 2.00000 178 -3.3784 2.00000 179 -3.3377 2.00000 180 -3.3284 2.00000 181 -3.2843 2.00000 182 -3.2730 2.00000 183 -3.2664 2.00000 184 -3.2336 2.00000 185 -3.2093 2.00000 186 -3.1915 2.00000 187 -3.1765 2.00000 188 -3.1757 2.00000 189 -3.1553 2.00000 190 -3.1467 2.00000 191 -3.0671 2.00000 192 -3.0598 2.00000 193 -3.0222 2.00000 194 -3.0175 2.00000 195 -2.8936 2.00000 196 -2.8615 2.00000 197 -2.8535 2.00000 198 -2.8422 2.00000 199 -2.8259 2.00000 200 -2.7692 2.00000 201 -2.7285 2.00000 202 -2.6849 2.00000 203 -2.5769 2.00000 204 -2.5735 2.00000 205 -2.5716 2.00000 206 -2.5604 2.00000 207 -2.4881 2.00000 208 -2.4853 2.00000 209 -2.3710 2.00000 210 -2.3500 2.00000 211 -2.2877 2.00000 212 -2.2854 2.00000 213 -2.2775 2.00000 214 -2.2478 2.00000 215 -2.2256 2.00000 216 -2.2236 2.00000 217 -2.1847 2.00000 218 -2.0964 2.00000 219 -1.9949 2.00000 220 -1.9455 2.00000 221 -1.8750 2.00000 222 -1.8676 2.00000 223 -1.8240 2.00000 224 -1.8109 2.00000 225 -1.8006 2.00000 226 -1.7679 2.00000 227 -1.7473 2.00000 228 -1.7137 2.00000 229 -1.6288 2.00000 230 -1.6159 2.00000 231 -1.6008 2.00000 232 -1.5875 2.00000 233 -1.5664 2.00000 234 -1.5382 2.00000 235 -1.4432 2.00000 236 -1.4368 2.00000 237 -1.4237 2.00000 238 -1.3741 2.00000 239 -1.3627 2.00000 240 -1.3259 2.00000 241 -1.3086 2.00000 242 -1.2977 2.00000 243 -1.2749 2.00000 244 -1.2726 2.00000 245 -1.2625 2.00000 246 -1.2220 2.00000 247 -1.2134 2.00000 248 -1.2009 2.00000 249 -1.1410 2.00000 250 -1.1241 2.00000 251 -1.0903 2.00000 252 -1.0706 2.00000 253 -1.0688 2.00000 254 -1.0589 2.00000 255 -1.0344 2.00000 256 -0.9980 2.00000 257 -0.9976 2.00000 258 -0.9798 2.00000 259 -0.9654 2.00000 260 -0.9645 2.00000 261 -0.9017 2.00000 262 -0.8982 2.00000 263 -0.8971 2.00000 264 -0.8957 2.00000 265 -0.8386 2.00000 266 -0.8319 2.00000 267 -0.7898 2.00000 268 -0.7385 2.00000 269 -0.7298 2.00000 270 -0.6711 2.00000 271 -0.6710 2.00000 272 -0.6496 2.00000 273 -0.6276 2.00000 274 -0.6151 2.00000 275 -0.5845 2.00000 276 -0.5606 2.00000 277 -0.4799 2.00000 278 -0.4674 2.00000 279 -0.3795 2.00000 280 -0.3328 2.00000 281 5.1985 0.00000 282 5.4466 0.00000 283 6.1935 0.00000 284 6.2263 0.00000 285 6.3145 0.00000 286 6.3336 0.00000 287 6.6775 0.00000 288 6.6876 0.00000 289 6.8098 0.00000 290 6.8290 0.00000 291 7.0342 0.00000 292 7.0970 0.00000 293 7.1511 0.00000 294 7.1739 0.00000 295 7.1858 0.00000 296 7.2767 0.00000 297 7.3002 0.00000 298 7.3979 0.00000 299 7.5183 0.00000 300 7.6016 0.00000 301 7.6201 0.00000 302 7.6327 0.00000 303 7.6892 0.00000 304 7.7311 0.00000 305 7.7744 0.00000 306 7.8643 0.00000 307 7.8872 0.00000 308 7.9348 0.00000 309 7.9366 0.00000 310 7.9834 0.00000 311 8.0033 0.00000 312 8.0517 0.00000 313 8.0594 0.00000 314 8.0755 0.00000 315 8.0997 0.00000 316 8.1132 0.00000 317 8.1891 0.00000 318 8.1907 0.00000 319 8.2371 0.00000 320 8.2562 0.00000 321 8.2667 0.00000 322 8.2926 0.00000 323 8.3238 0.00000 324 8.3513 0.00000 325 8.4618 0.00000 326 8.4761 0.00000 327 8.5414 0.00000 328 8.5533 0.00000 329 8.5664 0.00000 330 8.5943 0.00000 331 8.6465 0.00000 332 8.6880 0.00000 333 8.7191 0.00000 334 8.7375 0.00000 335 8.7479 0.00000 336 8.7496 0.00000 337 8.8284 0.00000 338 8.8771 0.00000 339 8.9231 0.00000 340 8.9399 0.00000 341 8.9793 0.00000 342 8.9902 0.00000 343 8.9968 0.00000 344 9.0149 0.00000 345 9.0169 0.00000 346 9.1151 0.00000 347 9.1392 0.00000 348 9.1655 0.00000 349 9.1656 0.00000 350 9.1785 0.00000 351 9.2159 0.00000 352 9.2618 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1056 2.00000 2 -28.1056 2.00000 3 -27.6119 2.00000 4 -27.6119 2.00000 5 -27.5564 2.00000 6 -27.5564 2.00000 7 -27.5498 2.00000 8 -27.5498 2.00000 9 -23.5703 2.00000 10 -23.5619 2.00000 11 -23.4975 2.00000 12 -23.4922 2.00000 13 -23.0496 2.00000 14 -23.0434 2.00000 15 -22.9916 2.00000 16 -22.9883 2.00000 17 -19.9448 2.00000 18 -19.9346 2.00000 19 -19.8585 2.00000 20 -19.8527 2.00000 21 -19.8016 2.00000 22 -19.8003 2.00000 23 -19.7721 2.00000 24 -19.7445 2.00000 25 -19.6795 2.00000 26 -19.6753 2.00000 27 -19.6368 2.00000 28 -19.6322 2.00000 29 -19.6308 2.00000 30 -19.6270 2.00000 31 -19.5895 2.00000 32 -19.5748 2.00000 33 -19.5575 2.00000 34 -19.5562 2.00000 35 -19.5450 2.00000 36 -19.4788 2.00000 37 -19.3675 2.00000 38 -19.3537 2.00000 39 -19.3346 2.00000 40 -19.3126 2.00000 41 -19.3113 2.00000 42 -19.3062 2.00000 43 -19.2488 2.00000 44 -19.2440 2.00000 45 -19.2428 2.00000 46 -19.2131 2.00000 47 -19.2029 2.00000 48 -19.1770 2.00000 49 -19.1505 2.00000 50 -19.1392 2.00000 51 -18.9077 2.00000 52 -18.8659 2.00000 53 -18.8462 2.00000 54 -18.8324 2.00000 55 -18.8216 2.00000 56 -18.8035 2.00000 57 -18.7844 2.00000 58 -18.7827 2.00000 59 -18.7449 2.00000 60 -18.7328 2.00000 61 -18.6929 2.00000 62 -18.6763 2.00000 63 -13.4917 2.00000 64 -13.4908 2.00000 65 -13.0849 2.00000 66 -13.0819 2.00000 67 -12.9070 2.00000 68 -12.9065 2.00000 69 -12.7654 2.00000 70 -12.7652 2.00000 71 -11.6259 2.00000 72 -11.6254 2.00000 73 -11.6055 2.00000 74 -11.6047 2.00000 75 -11.5713 2.00000 76 -11.5712 2.00000 77 -11.1690 2.00000 78 -11.1688 2.00000 79 -11.1475 2.00000 80 -11.1471 2.00000 81 -11.1252 2.00000 82 -11.1244 2.00000 83 -11.1212 2.00000 84 -11.1201 2.00000 85 -11.0963 2.00000 86 -11.0961 2.00000 87 -11.0765 2.00000 88 -11.0763 2.00000 89 -11.0497 2.00000 90 -11.0495 2.00000 91 -11.0481 2.00000 92 -11.0481 2.00000 93 -11.0363 2.00000 94 -11.0360 2.00000 95 -9.5592 2.00000 96 -9.3673 2.00000 97 -9.3226 2.00000 98 -9.1431 2.00000 99 -9.0037 2.00000 100 -8.8211 2.00000 101 -8.8060 2.00000 102 -8.6570 2.00000 103 -8.0274 2.00000 104 -8.0194 2.00000 105 -7.8089 2.00000 106 -7.7845 2.00000 107 -7.7642 2.00000 108 -7.7311 2.00000 109 -7.6881 2.00000 110 -7.6389 2.00000 111 -7.6315 2.00000 112 -7.5650 2.00000 113 -7.5218 2.00000 114 -7.5157 2.00000 115 -7.4659 2.00000 116 -7.4173 2.00000 117 -7.4145 2.00000 118 -7.3900 2.00000 119 -7.3389 2.00000 120 -7.3262 2.00000 121 -7.2760 2.00000 122 -7.2450 2.00000 123 -7.1403 2.00000 124 -7.1222 2.00000 125 -7.0737 2.00000 126 -6.9477 2.00000 127 -6.9356 2.00000 128 -6.9279 2.00000 129 -6.8170 2.00000 130 -6.7459 2.00000 131 -6.7032 2.00000 132 -6.6675 2.00000 133 -6.6354 2.00000 134 -6.5859 2.00000 135 -6.5798 2.00000 136 -6.5135 2.00000 137 -6.4287 2.00000 138 -6.3084 2.00000 139 -6.3016 2.00000 140 -6.2558 2.00000 141 -6.2467 2.00000 142 -6.1621 2.00000 143 -6.1572 2.00000 144 -6.0785 2.00000 145 -5.9121 2.00000 146 -5.8944 2.00000 147 -5.7111 2.00000 148 -5.6938 2.00000 149 -5.4105 2.00000 150 -5.3822 2.00000 151 -5.2370 2.00000 152 -5.2144 2.00000 153 -5.0294 2.00000 154 -5.0201 2.00000 155 -4.8609 2.00000 156 -4.8240 2.00000 157 -4.7617 2.00000 158 -4.7209 2.00000 159 -4.7195 2.00000 160 -4.6696 2.00000 161 -4.6094 2.00000 162 -4.5834 2.00000 163 -4.4966 2.00000 164 -4.4832 2.00000 165 -4.3313 2.00000 166 -4.2947 2.00000 167 -4.2519 2.00000 168 -4.2036 2.00000 169 -3.9023 2.00000 170 -3.8660 2.00000 171 -3.8149 2.00000 172 -3.7634 2.00000 173 -3.6698 2.00000 174 -3.6678 2.00000 175 -3.5973 2.00000 176 -3.5568 2.00000 177 -3.4070 2.00000 178 -3.4011 2.00000 179 -3.3371 2.00000 180 -3.3341 2.00000 181 -3.3088 2.00000 182 -3.2771 2.00000 183 -3.2579 2.00000 184 -3.2314 2.00000 185 -3.2291 2.00000 186 -3.1851 2.00000 187 -3.1746 2.00000 188 -3.1533 2.00000 189 -3.1287 2.00000 190 -3.1286 2.00000 191 -3.0875 2.00000 192 -3.0391 2.00000 193 -3.0310 2.00000 194 -3.0181 2.00000 195 -2.8926 2.00000 196 -2.8518 2.00000 197 -2.8343 2.00000 198 -2.8333 2.00000 199 -2.8003 2.00000 200 -2.7898 2.00000 201 -2.7330 2.00000 202 -2.7303 2.00000 203 -2.5844 2.00000 204 -2.5814 2.00000 205 -2.5681 2.00000 206 -2.5607 2.00000 207 -2.4875 2.00000 208 -2.4823 2.00000 209 -2.3504 2.00000 210 -2.3150 2.00000 211 -2.3081 2.00000 212 -2.2994 2.00000 213 -2.2723 2.00000 214 -2.2437 2.00000 215 -2.2343 2.00000 216 -2.2338 2.00000 217 -2.1817 2.00000 218 -2.1139 2.00000 219 -2.0022 2.00000 220 -1.9451 2.00000 221 -1.8758 2.00000 222 -1.8572 2.00000 223 -1.8410 2.00000 224 -1.8178 2.00000 225 -1.7920 2.00000 226 -1.7570 2.00000 227 -1.7501 2.00000 228 -1.7315 2.00000 229 -1.6334 2.00000 230 -1.6255 2.00000 231 -1.5993 2.00000 232 -1.5828 2.00000 233 -1.5351 2.00000 234 -1.5301 2.00000 235 -1.4604 2.00000 236 -1.4271 2.00000 237 -1.4173 2.00000 238 -1.3828 2.00000 239 -1.3571 2.00000 240 -1.3260 2.00000 241 -1.3230 2.00000 242 -1.2843 2.00000 243 -1.2729 2.00000 244 -1.2685 2.00000 245 -1.2617 2.00000 246 -1.2368 2.00000 247 -1.2044 2.00000 248 -1.1866 2.00000 249 -1.1789 2.00000 250 -1.1094 2.00000 251 -1.1000 2.00000 252 -1.0935 2.00000 253 -1.0496 2.00000 254 -1.0481 2.00000 255 -1.0414 2.00000 256 -1.0097 2.00000 257 -0.9928 2.00000 258 -0.9667 2.00000 259 -0.9602 2.00000 260 -0.9485 2.00000 261 -0.9182 2.00000 262 -0.9106 2.00000 263 -0.8999 2.00000 264 -0.8913 2.00000 265 -0.8164 2.00000 266 -0.8161 2.00000 267 -0.7896 2.00000 268 -0.7338 2.00000 269 -0.7251 2.00000 270 -0.6739 2.00000 271 -0.6701 2.00000 272 -0.6491 2.00000 273 -0.6399 2.00000 274 -0.6278 2.00000 275 -0.5792 2.00000 276 -0.5722 2.00000 277 -0.5266 2.00000 278 -0.3965 2.00000 279 -0.3833 2.00000 280 -0.3617 2.00000 281 5.3931 0.00000 282 5.6416 0.00000 283 5.7499 0.00000 284 5.8868 0.00000 285 6.4183 0.00000 286 6.4473 0.00000 287 6.5790 0.00000 288 6.6447 0.00000 289 6.8526 0.00000 290 6.9055 0.00000 291 7.0585 0.00000 292 7.1234 0.00000 293 7.1791 0.00000 294 7.2101 0.00000 295 7.2376 0.00000 296 7.3800 0.00000 297 7.4104 0.00000 298 7.4701 0.00000 299 7.4993 0.00000 300 7.5771 0.00000 301 7.5953 0.00000 302 7.6501 0.00000 303 7.7003 0.00000 304 7.7666 0.00000 305 7.8329 0.00000 306 7.8416 0.00000 307 7.8606 0.00000 308 7.8761 0.00000 309 7.9320 0.00000 310 7.9491 0.00000 311 7.9561 0.00000 312 7.9701 0.00000 313 8.0514 0.00000 314 8.0699 0.00000 315 8.1015 0.00000 316 8.1080 0.00000 317 8.1366 0.00000 318 8.1398 0.00000 319 8.2445 0.00000 320 8.2640 0.00000 321 8.3352 0.00000 322 8.3494 0.00000 323 8.3782 0.00000 324 8.3787 0.00000 325 8.3999 0.00000 326 8.4609 0.00000 327 8.5000 0.00000 328 8.5257 0.00000 329 8.5743 0.00000 330 8.5909 0.00000 331 8.6125 0.00000 332 8.6239 0.00000 333 8.6738 0.00000 334 8.7281 0.00000 335 8.7397 0.00000 336 8.7595 0.00000 337 8.8273 0.00000 338 8.8481 0.00000 339 8.9197 0.00000 340 8.9346 0.00000 341 8.9570 0.00000 342 8.9959 0.00000 343 9.0082 0.00000 344 9.0249 0.00000 345 9.0687 0.00000 346 9.0990 0.00000 347 9.1270 0.00000 348 9.1339 0.00000 349 9.2120 0.00000 350 9.2184 0.00000 351 9.2213 0.00000 352 9.2791 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1056 2.00000 2 -28.1056 2.00000 3 -27.6120 2.00000 4 -27.6118 2.00000 5 -27.5564 2.00000 6 -27.5563 2.00000 7 -27.5498 2.00000 8 -27.5497 2.00000 9 -23.5695 2.00000 10 -23.5626 2.00000 11 -23.4984 2.00000 12 -23.4915 2.00000 13 -23.0502 2.00000 14 -23.0428 2.00000 15 -22.9910 2.00000 16 -22.9889 2.00000 17 -19.9503 2.00000 18 -19.9276 2.00000 19 -19.8585 2.00000 20 -19.8526 2.00000 21 -19.8068 2.00000 22 -19.7969 2.00000 23 -19.7661 2.00000 24 -19.7518 2.00000 25 -19.6813 2.00000 26 -19.6695 2.00000 27 -19.6402 2.00000 28 -19.6349 2.00000 29 -19.6314 2.00000 30 -19.6260 2.00000 31 -19.5867 2.00000 32 -19.5732 2.00000 33 -19.5571 2.00000 34 -19.5563 2.00000 35 -19.5479 2.00000 36 -19.4785 2.00000 37 -19.3649 2.00000 38 -19.3549 2.00000 39 -19.3344 2.00000 40 -19.3174 2.00000 41 -19.3103 2.00000 42 -19.3030 2.00000 43 -19.2477 2.00000 44 -19.2447 2.00000 45 -19.2402 2.00000 46 -19.2209 2.00000 47 -19.2035 2.00000 48 -19.1704 2.00000 49 -19.1485 2.00000 50 -19.1429 2.00000 51 -18.9071 2.00000 52 -18.8669 2.00000 53 -18.8462 2.00000 54 -18.8330 2.00000 55 -18.8218 2.00000 56 -18.8028 2.00000 57 -18.7838 2.00000 58 -18.7827 2.00000 59 -18.7449 2.00000 60 -18.7329 2.00000 61 -18.6931 2.00000 62 -18.6763 2.00000 63 -13.4924 2.00000 64 -13.4902 2.00000 65 -13.0848 2.00000 66 -13.0819 2.00000 67 -12.9079 2.00000 68 -12.9055 2.00000 69 -12.7676 2.00000 70 -12.7630 2.00000 71 -11.6262 2.00000 72 -11.6254 2.00000 73 -11.6068 2.00000 74 -11.6034 2.00000 75 -11.5714 2.00000 76 -11.5711 2.00000 77 -11.1719 2.00000 78 -11.1643 2.00000 79 -11.1515 2.00000 80 -11.1422 2.00000 81 -11.1291 2.00000 82 -11.1282 2.00000 83 -11.1210 2.00000 84 -11.1129 2.00000 85 -11.1016 2.00000 86 -11.0945 2.00000 87 -11.0777 2.00000 88 -11.0744 2.00000 89 -11.0507 2.00000 90 -11.0506 2.00000 91 -11.0482 2.00000 92 -11.0459 2.00000 93 -11.0367 2.00000 94 -11.0354 2.00000 95 -9.5556 2.00000 96 -9.3712 2.00000 97 -9.3225 2.00000 98 -9.1444 2.00000 99 -8.9967 2.00000 100 -8.8227 2.00000 101 -8.8149 2.00000 102 -8.6522 2.00000 103 -8.0415 2.00000 104 -7.9880 2.00000 105 -7.8136 2.00000 106 -7.8102 2.00000 107 -7.7585 2.00000 108 -7.7235 2.00000 109 -7.6875 2.00000 110 -7.6721 2.00000 111 -7.5904 2.00000 112 -7.5519 2.00000 113 -7.5269 2.00000 114 -7.5034 2.00000 115 -7.4601 2.00000 116 -7.4354 2.00000 117 -7.4264 2.00000 118 -7.3977 2.00000 119 -7.3573 2.00000 120 -7.3216 2.00000 121 -7.2848 2.00000 122 -7.2083 2.00000 123 -7.1604 2.00000 124 -7.1300 2.00000 125 -7.0475 2.00000 126 -6.9380 2.00000 127 -6.9374 2.00000 128 -6.9274 2.00000 129 -6.8354 2.00000 130 -6.7515 2.00000 131 -6.6985 2.00000 132 -6.6719 2.00000 133 -6.6553 2.00000 134 -6.5965 2.00000 135 -6.5561 2.00000 136 -6.5071 2.00000 137 -6.4192 2.00000 138 -6.3114 2.00000 139 -6.2939 2.00000 140 -6.2563 2.00000 141 -6.2464 2.00000 142 -6.1879 2.00000 143 -6.1378 2.00000 144 -6.0769 2.00000 145 -5.9292 2.00000 146 -5.8708 2.00000 147 -5.7205 2.00000 148 -5.6988 2.00000 149 -5.4206 2.00000 150 -5.3310 2.00000 151 -5.2729 2.00000 152 -5.2102 2.00000 153 -5.0570 2.00000 154 -5.0060 2.00000 155 -4.8978 2.00000 156 -4.7786 2.00000 157 -4.7334 2.00000 158 -4.7219 2.00000 159 -4.7033 2.00000 160 -4.6903 2.00000 161 -4.6148 2.00000 162 -4.5786 2.00000 163 -4.5479 2.00000 164 -4.4622 2.00000 165 -4.3224 2.00000 166 -4.3045 2.00000 167 -4.2524 2.00000 168 -4.2066 2.00000 169 -3.9052 2.00000 170 -3.8609 2.00000 171 -3.8219 2.00000 172 -3.7597 2.00000 173 -3.6811 2.00000 174 -3.6681 2.00000 175 -3.5540 2.00000 176 -3.5524 2.00000 177 -3.4273 2.00000 178 -3.4059 2.00000 179 -3.3369 2.00000 180 -3.3096 2.00000 181 -3.3035 2.00000 182 -3.2989 2.00000 183 -3.2705 2.00000 184 -3.2353 2.00000 185 -3.2161 2.00000 186 -3.1824 2.00000 187 -3.1564 2.00000 188 -3.1406 2.00000 189 -3.1254 2.00000 190 -3.1242 2.00000 191 -3.0811 2.00000 192 -3.0739 2.00000 193 -3.0582 2.00000 194 -3.0144 2.00000 195 -2.8933 2.00000 196 -2.8858 2.00000 197 -2.8338 2.00000 198 -2.7928 2.00000 199 -2.7848 2.00000 200 -2.7719 2.00000 201 -2.7369 2.00000 202 -2.7304 2.00000 203 -2.5977 2.00000 204 -2.5834 2.00000 205 -2.5676 2.00000 206 -2.5555 2.00000 207 -2.4756 2.00000 208 -2.4745 2.00000 209 -2.3943 2.00000 210 -2.3137 2.00000 211 -2.3056 2.00000 212 -2.2715 2.00000 213 -2.2645 2.00000 214 -2.2604 2.00000 215 -2.2555 2.00000 216 -2.2120 2.00000 217 -2.1646 2.00000 218 -2.1305 2.00000 219 -2.0102 2.00000 220 -1.9424 2.00000 221 -1.8788 2.00000 222 -1.8547 2.00000 223 -1.8466 2.00000 224 -1.8405 2.00000 225 -1.7866 2.00000 226 -1.7521 2.00000 227 -1.7488 2.00000 228 -1.7473 2.00000 229 -1.6281 2.00000 230 -1.6067 2.00000 231 -1.6009 2.00000 232 -1.5922 2.00000 233 -1.5399 2.00000 234 -1.5112 2.00000 235 -1.4378 2.00000 236 -1.4299 2.00000 237 -1.4151 2.00000 238 -1.3748 2.00000 239 -1.3742 2.00000 240 -1.3296 2.00000 241 -1.3248 2.00000 242 -1.3194 2.00000 243 -1.3112 2.00000 244 -1.2911 2.00000 245 -1.2449 2.00000 246 -1.2425 2.00000 247 -1.2135 2.00000 248 -1.1682 2.00000 249 -1.1389 2.00000 250 -1.1272 2.00000 251 -1.0782 2.00000 252 -1.0750 2.00000 253 -1.0656 2.00000 254 -1.0481 2.00000 255 -1.0085 2.00000 256 -0.9929 2.00000 257 -0.9757 2.00000 258 -0.9695 2.00000 259 -0.9571 2.00000 260 -0.9534 2.00000 261 -0.9436 2.00000 262 -0.9275 2.00000 263 -0.9078 2.00000 264 -0.8977 2.00000 265 -0.8231 2.00000 266 -0.7932 2.00000 267 -0.7864 2.00000 268 -0.7313 2.00000 269 -0.7146 2.00000 270 -0.6941 2.00000 271 -0.6704 2.00000 272 -0.6467 2.00000 273 -0.6463 2.00000 274 -0.6259 2.00000 275 -0.5869 2.00000 276 -0.5654 2.00000 277 -0.5200 2.00000 278 -0.4445 2.00000 279 -0.3723 2.00000 280 -0.3330 2.00000 281 5.4964 0.00000 282 5.6778 0.00000 283 5.8899 0.00000 284 5.8932 0.00000 285 6.1243 0.00000 286 6.1916 0.00000 287 6.3886 0.00000 288 6.7710 0.00000 289 6.9508 0.00000 290 6.9512 0.00000 291 7.1466 0.00000 292 7.1708 0.00000 293 7.2074 0.00000 294 7.2140 0.00000 295 7.3287 0.00000 296 7.3544 0.00000 297 7.4246 0.00000 298 7.4485 0.00000 299 7.5723 0.00000 300 7.5809 0.00000 301 7.6530 0.00000 302 7.6624 0.00000 303 7.7128 0.00000 304 7.7540 0.00000 305 7.7775 0.00000 306 7.8072 0.00000 307 7.8611 0.00000 308 7.8791 0.00000 309 7.9024 0.00000 310 7.9411 0.00000 311 7.9656 0.00000 312 8.0012 0.00000 313 8.0223 0.00000 314 8.0818 0.00000 315 8.1131 0.00000 316 8.1354 0.00000 317 8.1360 0.00000 318 8.1835 0.00000 319 8.1940 0.00000 320 8.2548 0.00000 321 8.2679 0.00000 322 8.2935 0.00000 323 8.3202 0.00000 324 8.3897 0.00000 325 8.4060 0.00000 326 8.4213 0.00000 327 8.5041 0.00000 328 8.5304 0.00000 329 8.5593 0.00000 330 8.6573 0.00000 331 8.6787 0.00000 332 8.6813 0.00000 333 8.7014 0.00000 334 8.7301 0.00000 335 8.7409 0.00000 336 8.8120 0.00000 337 8.8284 0.00000 338 8.8459 0.00000 339 8.8753 0.00000 340 8.9426 0.00000 341 8.9485 0.00000 342 8.9708 0.00000 343 8.9865 0.00000 344 9.0489 0.00000 345 9.0498 0.00000 346 9.0766 0.00000 347 9.1238 0.00000 348 9.1794 0.00000 349 9.2077 0.00000 350 9.2100 0.00000 351 9.2381 0.00000 352 9.2490 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.124 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.124 -2.143 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.757 0.000 -0.000 -16.511 0.000 -0.000 -0.001 -0.001 0.000 -16.759 0.001 0.000 -16.512 0.001 -0.001 -0.002 -0.000 0.001 -16.760 -0.000 0.001 -16.513 -0.000 -0.000 -16.511 0.000 -0.000 -16.260 0.000 -0.000 -0.001 -0.001 0.000 -16.512 0.001 0.000 -16.261 0.001 -0.001 -0.002 -0.000 0.001 -16.513 -0.000 0.001 -16.262 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.029 0.000 0.020 0.030 0.000 0.000 0.000 -0.001 0.001 -0.006 0.217 0.000 0.089 0.033 0.000 -0.076 -0.017 0.000 0.000 0.003 0.000 -0.001 0.000 0.000 3.332 0.000 0.000 -1.306 0.000 0.000 0.032 0.013 0.000 0.000 0.000 -0.019 0.089 0.000 3.298 0.021 0.000 -1.290 -0.012 0.000 0.000 0.035 -0.016 -0.009 -0.029 0.033 0.000 0.021 3.194 0.000 -0.012 -1.193 0.000 0.000 -0.023 -0.013 -0.001 0.000 0.000 -1.306 0.000 0.000 1.290 0.000 0.000 -0.025 -0.011 0.000 0.000 0.000 0.020 -0.076 0.000 -1.290 -0.012 0.000 1.291 0.003 0.000 0.000 -0.028 0.016 0.009 0.030 -0.017 0.000 -0.012 -1.193 0.000 0.003 1.202 0.000 0.000 0.018 0.012 0.003 0.000 0.000 0.032 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.013 0.000 0.000 -0.011 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.016 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.009 -0.001 0.000 0.009 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985016 Edisp (eV): -12.58326 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.20115 1156.20115 1156.20115 Ewald -5219.09604 -8175.46909 -7474.57055 0.00000 -0.00000 432.27254 Hartree 5999.50748 3917.06480 4279.64602 -0.00001 -0.00002 295.51920 E(xc) -2509.80515 -2513.78805 -2511.96635 0.00014 0.00002 1.19768 Local -9065.11284 -4208.10030 -5125.32453 0.00173 0.00004 -701.21755 n-local -688.22478 -695.91404 -691.16468 -0.01502 0.00068 -1.16065 augment 157.48825 168.76101 158.04178 -0.00108 0.00014 -1.10702 Kinetic 10182.79597 10366.04787 10222.46774 0.06227 -0.00034 -25.72251 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.83392 -14.43963 -13.69666 -0.00000 0.00000 0.36785 ------------------------------------------------------------------------------------- Total -0.07988 0.36373 -0.36608 0.00000 0.00000 0.14954 in kB -0.08570 0.39020 -0.39273 0.00000 0.00000 0.16043 external pressure = -0.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.45 direct lattice vectors reciprocal lattice vectors 19.689791949 0.000000000 -0.083868615 0.050807178 -0.062372140 0.004563866 9.844895975 8.016399629 -0.041934307 0.000000000 0.124744280 0.000000000 -0.850247269 0.000000000 9.465367197 0.000450181 0.000000000 0.105688743 length of vectors 19.689970568 12.695920536 9.503478131 0.080575940 0.124744280 0.105689702 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.946E-06 0.563E+02 0.131E+03 0.449E-11 -.569E+02 0.687E+00 0.271E-19 0.538E+00 0.619E-02 -.107E-06 -.544E-03 0.131E+03 -.946E-06 -.563E+02 -.131E+03 -.102E-11 0.569E+02 -.687E+00 -.271E-19 -.538E+00 -.619E-02 0.107E-06 0.544E-03 -.134E+03 -.172E-05 0.525E+02 0.133E+03 -.112E-10 -.531E+02 0.111E+01 0.000E+00 0.528E+00 -.406E-02 0.404E-07 0.942E-03 0.134E+03 0.172E-05 -.525E+02 -.133E+03 0.121E-10 0.531E+02 -.111E+01 0.000E+00 -.528E+00 0.406E-02 -.404E-07 -.942E-03 -.331E+02 -.762E+02 -.647E+02 0.326E+02 0.756E+02 0.654E+02 0.444E+00 0.607E+00 -.567E+00 -.239E-03 -.103E-02 -.128E-02 0.331E+02 -.762E+02 0.647E+02 -.326E+02 0.756E+02 -.654E+02 -.444E+00 0.607E+00 0.567E+00 0.239E-03 -.103E-02 0.128E-02 0.331E+02 0.762E+02 0.647E+02 -.326E+02 -.756E+02 -.654E+02 -.444E+00 -.607E+00 0.567E+00 0.239E-03 0.103E-02 0.128E-02 -.331E+02 0.762E+02 -.647E+02 0.326E+02 -.756E+02 0.654E+02 0.444E+00 -.607E+00 -.567E+00 -.239E-03 0.103E-02 -.128E-02 -.766E-12 0.189E-13 -.201E-11 0.506E-12 0.244E-12 -.509E-12 0.379E-28 0.000E+00 0.000E+00 0.768E-13 -.354E-12 -.577E-12 0.484E-13 0.163E-12 0.248E-13 0.632E-12 -.229E-12 0.543E-12 -.145E-27 0.000E+00 0.000E+00 0.652E-12 0.321E-12 0.110E-11 -.574E-13 -.606E-13 -.139E-13 -.306E-12 -.941E-13 -.482E-12 -.252E-28 0.000E+00 0.101E-27 0.111E-12 0.440E-12 -.135E-11 -.392E-12 -.348E-12 0.189E-11 -.219E-11 -.347E-11 0.594E-11 -.410E-28 0.000E+00 0.000E+00 -.476E-13 0.238E-12 -.826E-12 -.195E+01 0.463E+01 0.771E+01 0.189E+01 -.455E+01 -.845E+01 0.726E-01 -.392E-01 0.722E+00 0.197E-03 -.726E-03 0.133E-03 0.195E+01 0.463E+01 -.771E+01 -.189E+01 -.455E+01 0.845E+01 -.726E-01 -.392E-01 -.722E+00 -.197E-03 -.726E-03 -.133E-03 0.195E+01 -.463E+01 -.771E+01 -.189E+01 0.455E+01 0.845E+01 -.726E-01 0.392E-01 -.722E+00 -.197E-03 0.726E-03 -.133E-03 -.195E+01 -.463E+01 0.771E+01 0.189E+01 0.455E+01 -.845E+01 0.726E-01 0.392E-01 0.722E+00 0.197E-03 0.726E-03 0.133E-03 -.636E+02 -.381E+01 -.141E+01 0.627E+02 0.235E+01 0.270E+01 0.868E+00 0.148E+01 -.131E+01 -.595E-03 -.189E-02 -.870E-04 0.636E+02 -.381E+01 0.141E+01 -.627E+02 0.235E+01 -.270E+01 -.868E+00 0.148E+01 0.131E+01 0.595E-03 -.189E-02 0.867E-04 0.636E+02 0.381E+01 0.141E+01 -.627E+02 -.235E+01 -.270E+01 -.868E+00 -.148E+01 0.131E+01 0.595E-03 0.189E-02 0.870E-04 -.636E+02 0.381E+01 -.141E+01 0.627E+02 -.235E+01 0.270E+01 0.868E+00 -.148E+01 -.131E+01 -.595E-03 0.189E-02 -.867E-04 0.388E+02 0.414E+01 0.801E+01 -.410E+02 -.403E+01 -.723E+01 0.211E+01 -.119E+00 -.780E+00 0.140E-02 -.260E-02 -.124E-02 -.388E+02 0.414E+01 -.801E+01 0.410E+02 -.403E+01 0.723E+01 -.211E+01 -.119E+00 0.780E+00 -.140E-02 -.260E-02 0.124E-02 -.388E+02 -.414E+01 -.801E+01 0.410E+02 0.403E+01 0.723E+01 -.211E+01 0.119E+00 0.780E+00 -.140E-02 0.260E-02 0.124E-02 0.388E+02 -.414E+01 0.801E+01 -.410E+02 0.403E+01 -.723E+01 0.211E+01 0.119E+00 -.780E+00 0.140E-02 0.260E-02 -.124E-02 0.283E+02 -.480E-05 -.588E+02 -.287E+02 -.534E-11 0.591E+02 0.478E+00 -.542E-19 -.275E+00 -.423E-02 0.193E-06 0.312E-02 -.283E+02 0.480E-05 0.588E+02 0.287E+02 0.633E-11 -.591E+02 -.478E+00 0.542E-19 0.275E+00 0.423E-02 -.193E-06 -.312E-02 0.183E+02 0.336E-06 0.820E+02 -.185E+02 -.525E-11 -.826E+02 0.195E+00 0.000E+00 0.626E+00 -.901E-02 0.332E-06 0.135E-02 -.183E+02 -.336E-06 -.820E+02 0.185E+02 0.262E-11 0.826E+02 -.195E+00 0.000E+00 -.626E+00 0.901E-02 -.332E-06 -.135E-02 0.224E+02 -.841E+02 0.311E+02 -.226E+02 0.843E+02 -.315E+02 0.238E+00 -.155E+00 0.381E+00 0.408E-02 -.152E-03 -.195E-03 -.224E+02 -.841E+02 -.311E+02 0.226E+02 0.843E+02 0.315E+02 -.238E+00 -.155E+00 -.381E+00 -.408E-02 -.152E-03 0.195E-03 -.224E+02 0.841E+02 -.311E+02 0.226E+02 -.843E+02 0.315E+02 -.238E+00 0.155E+00 -.381E+00 -.408E-02 0.152E-03 0.195E-03 0.224E+02 0.841E+02 0.311E+02 -.226E+02 -.843E+02 -.315E+02 0.238E+00 0.155E+00 0.381E+00 0.408E-02 0.152E-03 -.195E-03 0.326E+02 -.207E+03 0.100E+03 -.427E+02 0.241E+03 -.120E+03 0.102E+02 -.349E+02 0.198E+02 -.212E-02 0.118E-02 0.119E-03 -.326E+02 -.207E+03 -.100E+03 0.427E+02 0.241E+03 0.120E+03 -.102E+02 -.349E+02 -.198E+02 0.212E-02 0.118E-02 -.118E-03 -.326E+02 0.207E+03 -.100E+03 0.427E+02 -.241E+03 0.120E+03 -.102E+02 0.349E+02 -.198E+02 0.212E-02 -.118E-02 -.119E-03 0.326E+02 0.207E+03 0.100E+03 -.427E+02 -.241E+03 -.120E+03 0.102E+02 0.349E+02 0.198E+02 -.212E-02 -.118E-02 0.118E-03 -.395E+01 0.220E+03 0.125E+03 -.556E+01 -.254E+03 -.148E+03 0.953E+01 0.347E+02 0.225E+02 -.203E-02 -.224E-02 0.239E-02 0.395E+01 0.220E+03 -.125E+03 0.556E+01 -.254E+03 0.148E+03 -.953E+01 0.347E+02 -.225E+02 0.203E-02 -.224E-02 -.240E-02 0.395E+01 -.220E+03 -.125E+03 0.556E+01 0.254E+03 0.148E+03 -.953E+01 -.347E+02 -.225E+02 0.203E-02 0.224E-02 -.239E-02 -.395E+01 -.220E+03 0.125E+03 -.556E+01 0.254E+03 -.148E+03 0.953E+01 -.347E+02 0.225E+02 -.203E-02 0.224E-02 0.240E-02 0.287E+02 -.587E+01 -.249E+03 -.431E+02 0.588E+01 0.291E+03 0.145E+02 -.313E-01 -.421E+02 0.177E-02 0.854E-04 -.306E-02 -.287E+02 -.587E+01 0.249E+03 0.431E+02 0.588E+01 -.291E+03 -.145E+02 -.313E-01 0.421E+02 -.177E-02 0.853E-04 0.306E-02 -.287E+02 0.587E+01 0.249E+03 0.431E+02 -.588E+01 -.291E+03 -.145E+02 0.313E-01 0.421E+02 -.177E-02 -.854E-04 0.306E-02 0.287E+02 0.587E+01 -.249E+03 -.431E+02 -.588E+01 0.291E+03 0.145E+02 0.313E-01 -.421E+02 0.177E-02 -.853E-04 -.306E-02 -.188E+02 -.204E+03 0.112E+03 0.109E+02 0.238E+03 -.130E+03 0.793E+01 -.340E+02 0.181E+02 -.534E-04 0.295E-03 0.299E-03 0.188E+02 -.204E+03 -.112E+03 -.109E+02 0.238E+03 0.130E+03 -.793E+01 -.340E+02 -.181E+02 0.536E-04 0.296E-03 -.299E-03 0.188E+02 0.204E+03 -.112E+03 -.109E+02 -.238E+03 0.130E+03 -.793E+01 0.340E+02 -.181E+02 0.534E-04 -.295E-03 -.299E-03 -.188E+02 0.204E+03 0.112E+03 0.109E+02 -.238E+03 -.130E+03 0.793E+01 0.340E+02 0.181E+02 -.536E-04 -.296E-03 0.299E-03 0.255E+02 0.198E+03 0.109E+03 -.366E+02 -.232E+03 -.127E+03 0.112E+02 0.342E+02 0.182E+02 -.222E-02 -.464E-02 0.970E-03 -.255E+02 0.198E+03 -.109E+03 0.366E+02 -.232E+03 0.127E+03 -.112E+02 0.342E+02 -.182E+02 0.222E-02 -.464E-02 -.969E-03 -.255E+02 -.198E+03 -.109E+03 0.366E+02 0.232E+03 0.127E+03 -.112E+02 -.342E+02 -.182E+02 0.222E-02 0.464E-02 -.970E-03 0.255E+02 -.198E+03 0.109E+03 -.366E+02 0.232E+03 -.127E+03 0.112E+02 -.342E+02 0.182E+02 -.222E-02 0.464E-02 0.969E-03 0.380E+02 0.152E+01 -.212E+03 -.493E+02 0.408E+00 0.250E+03 0.114E+02 -.193E+01 -.379E+02 -.811E-03 -.149E-02 0.365E-02 -.380E+02 0.152E+01 0.212E+03 0.493E+02 0.408E+00 -.250E+03 -.114E+02 -.193E+01 0.379E+02 0.811E-03 -.149E-02 -.365E-02 -.380E+02 -.152E+01 0.212E+03 0.493E+02 -.408E+00 -.250E+03 -.114E+02 0.193E+01 0.379E+02 0.811E-03 0.149E-02 -.365E-02 0.380E+02 -.152E+01 -.212E+03 -.493E+02 -.408E+00 0.250E+03 0.114E+02 0.193E+01 -.379E+02 -.811E-03 0.149E-02 0.365E-02 -.252E+03 -.474E+02 -.838E+01 0.293E+03 0.536E+02 0.116E+02 -.408E+02 -.616E+01 -.317E+01 0.974E-03 -.148E-02 0.322E-03 0.252E+03 -.474E+02 0.838E+01 -.293E+03 0.536E+02 -.116E+02 0.408E+02 -.616E+01 0.317E+01 -.974E-03 -.148E-02 -.322E-03 0.252E+03 0.474E+02 0.838E+01 -.293E+03 -.536E+02 -.116E+02 0.408E+02 0.616E+01 0.317E+01 -.974E-03 0.148E-02 -.322E-03 -.252E+03 0.474E+02 -.838E+01 0.293E+03 -.536E+02 0.116E+02 -.408E+02 0.616E+01 -.317E+01 0.974E-03 0.148E-02 0.322E-03 -.265E+03 0.181E+02 0.312E+01 0.312E+03 -.189E+02 -.272E+01 -.467E+02 0.814E+00 -.406E+00 0.288E-02 -.131E-02 0.158E-02 0.265E+03 0.181E+02 -.312E+01 -.312E+03 -.189E+02 0.272E+01 0.467E+02 0.814E+00 0.406E+00 -.288E-02 -.131E-02 -.158E-02 0.265E+03 -.181E+02 -.312E+01 -.312E+03 0.189E+02 0.272E+01 0.467E+02 -.814E+00 0.406E+00 -.288E-02 0.131E-02 -.158E-02 -.265E+03 -.181E+02 0.312E+01 0.312E+03 0.189E+02 -.272E+01 -.467E+02 -.814E+00 -.406E+00 0.288E-02 0.131E-02 0.158E-02 0.277E+01 0.318E-05 -.116E+03 -.146E+02 0.236E-11 0.812E+02 0.118E+02 0.000E+00 0.344E+02 -.810E-02 0.261E-06 0.113E-02 -.277E+01 -.318E-05 0.116E+03 0.146E+02 -.487E-11 -.812E+02 -.118E+02 0.000E+00 -.344E+02 0.810E-02 -.261E-06 -.113E-02 0.410E+01 0.635E-05 -.119E+03 -.103E+02 0.201E-11 0.860E+02 0.619E+01 0.271E-19 0.326E+02 0.145E-02 0.523E-07 -.213E-02 -.410E+01 -.635E-05 0.119E+03 0.103E+02 -.751E-12 -.860E+02 -.619E+01 -.271E-19 -.326E+02 -.145E-02 -.523E-07 0.213E-02 0.212E+02 0.564E+02 0.116E+01 -.243E+02 -.244E+02 -.124E+02 0.305E+01 -.320E+02 0.112E+02 -.605E-03 -.186E-02 0.239E-03 -.212E+02 0.564E+02 -.116E+01 0.243E+02 -.244E+02 0.124E+02 -.305E+01 -.320E+02 -.112E+02 0.605E-03 -.186E-02 -.240E-03 -.212E+02 -.564E+02 -.116E+01 0.243E+02 0.244E+02 0.124E+02 -.305E+01 0.320E+02 -.112E+02 0.605E-03 0.186E-02 -.239E-03 0.212E+02 -.564E+02 0.116E+01 -.243E+02 0.244E+02 -.124E+02 0.305E+01 0.320E+02 0.112E+02 -.605E-03 0.186E-02 0.240E-03 0.159E+02 -.105E+03 0.159E+03 -.501E+02 0.970E+02 -.178E+03 0.342E+02 0.790E+01 0.193E+02 -.769E-03 -.370E-02 -.305E-02 -.159E+02 -.105E+03 -.159E+03 0.501E+02 0.970E+02 0.178E+03 -.342E+02 0.790E+01 -.193E+02 0.769E-03 -.370E-02 0.305E-02 -.159E+02 0.105E+03 -.159E+03 0.501E+02 -.970E+02 0.178E+03 -.342E+02 -.790E+01 -.193E+02 0.769E-03 0.370E-02 0.305E-02 0.159E+02 0.105E+03 0.159E+03 -.501E+02 -.970E+02 -.178E+03 0.342E+02 -.790E+01 0.193E+02 -.769E-03 0.370E-02 -.305E-02 0.223E+02 0.146E+03 0.256E+02 -.562E+02 -.138E+03 -.124E+02 0.338E+02 -.791E+01 -.131E+02 0.488E-02 -.103E-02 -.556E-02 -.223E+02 0.146E+03 -.256E+02 0.562E+02 -.138E+03 0.124E+02 -.338E+02 -.791E+01 0.131E+02 -.488E-02 -.103E-02 0.556E-02 -.223E+02 -.146E+03 -.256E+02 0.562E+02 0.138E+03 0.124E+02 -.338E+02 0.791E+01 0.131E+02 -.488E-02 0.103E-02 0.556E-02 0.223E+02 -.146E+03 0.256E+02 -.562E+02 0.138E+03 -.124E+02 0.338E+02 0.791E+01 -.131E+02 0.488E-02 0.103E-02 -.556E-02 -.188E+02 0.367E+02 -.286E+02 0.396E+02 -.146E+02 0.410E+02 -.208E+02 -.221E+02 -.124E+02 -.809E-03 -.260E-02 0.246E-02 0.188E+02 0.367E+02 0.286E+02 -.396E+02 -.146E+02 -.410E+02 0.208E+02 -.221E+02 0.124E+02 0.809E-03 -.260E-02 -.246E-02 0.188E+02 -.367E+02 0.286E+02 -.396E+02 0.146E+02 -.410E+02 0.208E+02 0.221E+02 0.124E+02 0.809E-03 0.260E-02 -.246E-02 -.188E+02 -.367E+02 -.286E+02 0.396E+02 0.146E+02 0.410E+02 -.208E+02 0.221E+02 -.124E+02 -.809E-03 0.260E-02 0.246E-02 0.299E+02 0.137E-04 -.525E+02 -.585E+02 0.422E-11 0.297E+02 0.286E+02 0.000E+00 0.227E+02 0.140E-02 -.475E-07 0.268E-02 -.299E+02 -.137E-04 0.525E+02 0.585E+02 -.175E-11 -.297E+02 -.286E+02 0.000E+00 -.227E+02 -.140E-02 0.475E-07 -.268E-02 -.695E+02 0.174E-05 -.415E+02 0.772E+02 -.315E-12 0.435E+02 -.779E+01 0.000E+00 -.197E+01 -.607E-03 -.167E-08 0.896E-04 0.695E+02 -.174E-05 0.415E+02 -.772E+02 -.267E-12 -.435E+02 0.779E+01 0.000E+00 0.197E+01 0.607E-03 0.167E-08 -.896E-04 0.381E+02 -.107E-05 -.870E+02 -.427E+02 0.385E-12 0.941E+02 0.462E+01 0.169E-20 -.709E+01 0.966E-04 0.300E-07 -.311E-03 -.381E+02 0.107E-05 0.870E+02 0.427E+02 -.819E-12 -.941E+02 -.462E+01 -.169E-20 0.709E+01 -.966E-04 -.300E-07 0.311E-03 -.551E+02 0.635E-05 -.381E+02 0.621E+02 0.413E-12 0.406E+02 -.698E+01 0.000E+00 -.249E+01 0.220E-03 0.143E-07 -.162E-03 0.551E+02 -.635E-05 0.381E+02 -.621E+02 -.151E-12 -.406E+02 0.698E+01 0.000E+00 0.249E+01 -.220E-03 -.143E-07 0.162E-03 0.455E+02 -.130E-06 -.928E+02 -.504E+02 0.334E-12 0.997E+02 0.490E+01 0.424E-21 -.687E+01 0.125E-03 0.173E-07 -.133E-03 -.455E+02 0.130E-06 0.928E+02 0.504E+02 -.170E-12 -.997E+02 -.490E+01 -.424E-21 0.687E+01 -.125E-03 -.173E-07 0.133E-03 -.358E+02 0.276E+02 -.488E+02 0.401E+02 -.296E+02 0.539E+02 -.435E+01 0.190E+01 -.515E+01 -.254E-03 -.170E-03 -.470E-04 0.358E+02 0.276E+02 0.488E+02 -.401E+02 -.296E+02 -.539E+02 0.435E+01 0.190E+01 0.515E+01 0.254E-03 -.170E-03 0.470E-04 0.358E+02 -.276E+02 0.488E+02 -.401E+02 0.296E+02 -.539E+02 0.435E+01 -.190E+01 0.515E+01 0.254E-03 0.170E-03 0.470E-04 -.358E+02 -.276E+02 -.488E+02 0.401E+02 0.296E+02 0.539E+02 -.435E+01 -.190E+01 -.515E+01 -.254E-03 0.170E-03 -.470E-04 0.426E+02 0.664E+02 0.175E+02 -.472E+02 -.725E+02 -.191E+02 0.453E+01 0.612E+01 0.159E+01 -.363E-03 -.423E-03 -.757E-04 -.426E+02 0.664E+02 -.175E+02 0.472E+02 -.725E+02 0.191E+02 -.453E+01 0.612E+01 -.159E+01 0.363E-03 -.423E-03 0.756E-04 -.426E+02 -.664E+02 -.175E+02 0.472E+02 0.725E+02 0.191E+02 -.453E+01 -.612E+01 -.159E+01 0.363E-03 0.423E-03 0.757E-04 0.426E+02 -.664E+02 0.175E+02 -.472E+02 0.725E+02 -.191E+02 0.453E+01 -.612E+01 0.159E+01 -.363E-03 0.423E-03 -.756E-04 -.629E+02 -.199E+02 0.450E+02 0.698E+02 0.198E+02 -.484E+02 -.700E+01 0.167E+00 0.336E+01 -.366E-03 -.380E-03 0.875E-04 0.629E+02 -.199E+02 -.450E+02 -.698E+02 0.198E+02 0.484E+02 0.700E+01 0.167E+00 -.336E+01 0.366E-03 -.380E-03 -.874E-04 0.629E+02 0.199E+02 -.450E+02 -.698E+02 -.198E+02 0.484E+02 0.700E+01 -.167E+00 -.336E+01 0.366E-03 0.380E-03 -.875E-04 -.629E+02 0.199E+02 0.450E+02 0.698E+02 -.198E+02 -.484E+02 -.700E+01 -.167E+00 0.336E+01 -.366E-03 0.380E-03 0.874E-04 -.167E+02 -.461E+02 -.232E+02 0.177E+02 0.497E+02 0.301E+02 -.994E+00 -.364E+01 -.691E+01 -.281E-04 -.373E-03 -.122E-03 0.167E+02 -.461E+02 0.232E+02 -.177E+02 0.497E+02 -.301E+02 0.994E+00 -.364E+01 0.691E+01 0.281E-04 -.373E-03 0.122E-03 0.167E+02 0.461E+02 0.232E+02 -.177E+02 -.497E+02 -.301E+02 0.994E+00 0.364E+01 0.691E+01 0.281E-04 0.373E-03 0.122E-03 -.167E+02 0.461E+02 -.232E+02 0.177E+02 -.497E+02 0.301E+02 -.994E+00 0.364E+01 -.691E+01 -.281E-04 0.373E-03 -.122E-03 -.336E+02 0.156E+02 0.590E+02 0.368E+02 -.130E+02 -.660E+02 -.316E+01 -.261E+01 0.699E+01 0.216E-03 -.459E-03 -.342E-03 0.336E+02 0.156E+02 -.590E+02 -.368E+02 -.130E+02 0.660E+02 0.316E+01 -.261E+01 -.699E+01 -.216E-03 -.459E-03 0.342E-03 0.336E+02 -.156E+02 -.590E+02 -.368E+02 0.130E+02 0.660E+02 0.316E+01 0.261E+01 -.699E+01 -.216E-03 0.459E-03 0.342E-03 -.336E+02 -.156E+02 0.590E+02 0.368E+02 0.130E+02 -.660E+02 -.316E+01 0.261E+01 0.699E+01 0.216E-03 0.459E-03 -.342E-03 -.441E+02 0.668E+02 -.135E+02 0.489E+02 -.726E+02 0.165E+02 -.475E+01 0.580E+01 -.305E+01 0.407E-03 -.115E-02 -.129E-03 0.441E+02 0.668E+02 0.135E+02 -.489E+02 -.726E+02 -.165E+02 0.475E+01 0.580E+01 0.305E+01 -.407E-03 -.115E-02 0.129E-03 0.441E+02 -.668E+02 0.135E+02 -.489E+02 0.726E+02 -.165E+02 0.475E+01 -.580E+01 0.305E+01 -.407E-03 0.115E-02 0.129E-03 -.441E+02 -.668E+02 -.135E+02 0.489E+02 0.726E+02 0.165E+02 -.475E+01 -.580E+01 -.305E+01 0.407E-03 0.115E-02 -.129E-03 -.889E+00 0.804E+02 -.501E+01 0.141E+01 -.881E+02 0.468E+01 -.541E+00 0.765E+01 0.335E+00 -.301E-03 -.187E-04 0.193E-03 0.889E+00 0.804E+02 0.501E+01 -.141E+01 -.881E+02 -.468E+01 0.541E+00 0.765E+01 -.335E+00 0.301E-03 -.188E-04 -.193E-03 0.889E+00 -.804E+02 0.501E+01 -.141E+01 0.881E+02 -.468E+01 0.541E+00 -.765E+01 -.335E+00 0.301E-03 0.187E-04 -.193E-03 -.889E+00 -.804E+02 -.501E+01 0.141E+01 0.881E+02 0.468E+01 -.541E+00 -.765E+01 0.335E+00 -.301E-03 0.188E-04 0.193E-03 0.427E+02 -.105E+02 0.221E+02 -.492E+02 0.122E+02 -.260E+02 0.644E+01 -.170E+01 0.397E+01 -.391E-04 -.349E-03 0.242E-03 -.427E+02 -.105E+02 -.221E+02 0.492E+02 0.122E+02 0.260E+02 -.644E+01 -.170E+01 -.397E+01 0.390E-04 -.349E-03 -.242E-03 -.427E+02 0.105E+02 -.221E+02 0.492E+02 -.122E+02 0.260E+02 -.644E+01 0.170E+01 -.397E+01 0.391E-04 0.349E-03 -.242E-03 0.427E+02 0.105E+02 0.221E+02 -.492E+02 -.122E+02 -.260E+02 0.644E+01 0.170E+01 0.397E+01 -.390E-04 0.349E-03 0.242E-03 -.591E+02 0.467E-05 0.177E+02 0.660E+02 0.108E-11 -.204E+02 -.694E+01 -.169E-20 0.263E+01 0.446E-03 0.280E-08 0.921E-05 0.591E+02 -.467E-05 -.177E+02 -.660E+02 -.512E-12 0.204E+02 0.694E+01 0.169E-20 -.263E+01 -.446E-03 -.280E-08 -.921E-05 0.127E+02 0.141E-05 -.803E+02 -.130E+02 0.843E-12 0.884E+02 0.366E+00 0.000E+00 -.811E+01 0.394E-03 -.989E-08 0.761E-04 -.127E+02 -.141E-05 0.803E+02 0.130E+02 0.126E-12 -.884E+02 -.366E+00 0.000E+00 0.811E+01 -.394E-03 0.989E-08 -.761E-04 ----------------------------------------------------------------------------------------------- -.121E-09 -.164E-09 -.187E-09 0.483E-12 -.381E-12 0.284E-12 0.711E-14 0.198E-13 -.711E-14 0.130E-11 0.316E-10 0.660E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35474 0.00000 3.86440 -0.001312 0.000000 -0.005198 5.48481 0.00000 5.51710 0.001312 0.000000 0.005198 2.97520 0.00000 8.97035 0.003908 0.000000 -0.028255 15.86435 0.00000 0.41114 -0.003908 0.000000 0.028255 22.81473 4.92950 7.86692 0.005556 0.000048 -0.002166 15.71461 4.92950 1.43071 -0.005556 0.000048 0.002166 5.86971 3.08690 1.47264 -0.005556 -0.000048 0.002166 12.96983 3.08690 7.90886 0.005556 -0.000048 -0.002166 9.41977 0.00000 4.69075 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.49732 4.00820 4.71172 -0.000000 0.000000 0.000000 14.34222 4.00820 4.66978 -0.000000 0.000000 0.000000 19.49100 3.99228 2.20662 0.009197 0.013474 0.006633 19.03833 3.99228 7.09101 -0.009197 0.013474 -0.006633 9.19344 4.02412 7.13295 -0.009197 -0.013474 -0.006633 9.64611 4.02412 2.24855 0.009197 -0.013474 0.006633 21.13915 5.30546 4.81693 0.001944 0.012095 -0.017949 17.39019 5.30546 4.48070 -0.001944 0.012095 0.017949 7.54529 2.71094 4.52264 -0.001944 -0.012095 0.017949 11.29425 2.71094 4.85886 0.001944 -0.012095 -0.017949 16.90528 2.73067 9.23981 0.003338 -0.017609 0.001889 21.62406 2.73067 0.05782 -0.003338 -0.017609 -0.001889 11.77916 5.28573 0.09976 -0.003338 0.017609 -0.001889 7.06038 5.28573 9.28174 0.003338 0.017609 0.001889 3.75137 0.00000 2.72991 0.002504 -0.000000 -0.004682 15.08817 0.00000 6.65159 -0.002504 0.000000 0.004682 2.15996 0.00000 5.96970 0.001497 0.000000 -0.003154 16.67958 0.00000 3.41180 -0.001497 0.000000 0.003154 23.18126 6.24386 1.14333 0.003022 0.008358 0.003083 15.34808 6.24386 8.15430 -0.003022 0.008358 -0.003083 5.50318 1.77254 8.19623 -0.003022 -0.008358 -0.003083 13.33636 1.77254 1.18527 0.003022 -0.008358 0.003083 20.29520 3.84035 8.65452 0.001152 0.002974 0.019437 18.23414 3.84035 0.64311 -0.001152 0.002974 -0.019437 8.38924 4.17605 0.68504 -0.001152 -0.002974 -0.019437 10.45030 4.17605 8.69646 0.001152 -0.002974 0.019437 20.69797 4.17055 3.96360 -0.001256 -0.000198 -0.000606 17.83137 4.17055 5.33403 0.001256 -0.000198 0.000606 7.98648 3.84585 5.37596 0.001256 0.000198 0.000606 10.85307 3.84585 4.00553 -0.001256 0.000198 -0.000606 20.57171 5.16890 6.16946 0.002062 -0.005918 -0.000684 17.95762 5.16890 3.12817 -0.002062 -0.005918 0.000684 8.11273 2.84750 3.17010 -0.002062 0.005918 0.000684 10.72682 2.84750 6.21140 0.002062 0.005918 -0.000684 20.70627 6.59889 4.18830 -0.028770 0.028972 -0.009750 17.82307 6.59889 5.10933 0.028770 0.028972 0.009750 7.97817 1.41751 5.15126 0.028770 -0.028972 0.009750 10.86137 1.41751 4.23024 -0.028770 -0.028972 -0.009750 20.26391 1.43250 8.99340 0.010425 0.006932 -0.003852 18.26542 1.43250 0.30423 -0.010425 0.006932 0.003852 8.42053 6.58390 0.34616 -0.010425 -0.006932 0.003852 10.41902 6.58390 9.03534 0.010425 -0.006932 -0.003852 21.10889 2.96246 1.44876 0.013855 -0.004011 -0.033925 17.42045 2.96246 7.84887 -0.013855 -0.004011 0.033925 7.57555 5.05394 7.89081 -0.013855 0.004011 0.033925 11.26399 5.05394 1.49069 0.013855 0.004011 -0.033925 22.62517 5.35990 4.89786 0.027808 -0.020739 0.005743 15.90417 5.35990 4.39977 -0.027808 -0.020739 -0.005743 6.05927 2.65650 4.44170 -0.027808 0.020739 -0.005743 12.78027 2.65650 4.93979 0.027808 0.020739 0.005743 3.40752 2.69932 0.15028 -0.015648 0.017705 0.027761 15.43203 2.69932 9.23122 0.015648 0.017705 -0.027761 25.27692 5.31708 9.18928 0.015648 -0.017705 -0.027761 13.25241 5.31708 0.10835 -0.015648 -0.017705 0.027761 0.60031 0.00000 1.99956 -0.001967 0.000000 0.024822 18.23923 0.00000 7.38193 0.001967 -0.000000 -0.024822 9.97067 0.00000 6.64528 0.009879 0.000000 0.012539 8.86888 0.00000 2.73622 -0.009879 -0.000000 -0.012539 3.64153 2.74176 6.11632 -0.016100 0.000696 -0.014263 15.19801 2.74176 3.26518 0.016100 0.000696 0.014263 25.04291 5.27464 3.22324 0.016100 -0.000696 0.014263 13.48643 5.27464 6.07439 -0.016100 -0.000696 -0.014263 20.20885 5.82431 1.56912 -0.000458 0.006940 -0.024962 18.32048 5.82431 7.72851 0.000458 0.006940 0.024962 8.47559 2.19209 7.77044 0.000458 -0.006940 0.024962 10.36396 2.19209 1.61106 -0.000458 -0.006940 -0.024962 19.81344 2.38487 6.03656 -0.005091 -0.002456 0.000827 18.71589 2.38487 3.26107 0.005091 -0.002456 -0.000827 8.87100 5.63153 3.30300 0.005091 0.002456 -0.000827 9.96855 5.63153 6.07850 -0.005091 0.002456 0.000827 3.58295 3.00662 3.19525 -0.017008 -0.003061 -0.003839 15.25660 3.00662 6.18625 0.017008 -0.003061 0.003839 25.10149 5.00978 6.14431 0.017008 0.003061 0.003839 13.42785 5.00978 3.15332 -0.017008 0.003061 -0.003839 12.32084 0.00000 7.80512 -0.011170 0.000000 0.010406 6.51871 0.00000 1.57638 0.011170 0.000000 -0.010406 1.54820 0.00000 2.25969 -0.032479 0.000000 -0.001420 17.29135 0.00000 7.12181 0.032479 0.000000 0.001420 0.08361 0.00000 2.82133 -0.018105 0.000000 -0.003038 18.75594 0.00000 6.56017 0.018105 0.000000 0.003038 10.90529 0.00000 6.99530 0.016594 0.000000 0.015090 7.93425 0.00000 2.38620 -0.016594 0.000000 -0.015090 9.41113 0.00000 7.43994 -0.012180 0.000000 -0.000646 9.42842 0.00000 1.94156 0.012180 0.000000 0.000646 4.26117 2.44558 6.85296 0.010557 -0.004205 0.007014 14.57837 2.44558 2.52853 -0.010557 -0.004205 -0.007014 24.42327 5.57082 2.48660 -0.010557 0.004205 -0.007014 14.10607 5.57082 6.81103 0.010557 0.004205 0.007014 3.07822 1.95295 5.92333 -0.015247 0.004896 -0.001059 15.76132 1.95295 3.45817 0.015247 0.004896 0.001059 25.60622 6.06345 3.41623 0.015247 -0.004896 0.001059 12.92312 6.06345 5.88140 -0.015247 -0.004896 -0.001059 21.11249 5.80707 1.16364 -0.024481 -0.020451 0.000634 17.41684 5.80707 8.13399 0.024481 -0.020451 -0.000634 7.57195 2.20933 8.17592 0.024481 0.020451 -0.000634 11.26760 2.20933 1.20558 -0.024481 0.020451 0.000634 20.35610 6.27801 2.43408 0.016422 -0.010906 -0.004883 18.17323 6.27801 6.86355 -0.016422 -0.010906 0.004883 8.32834 1.73838 6.90548 -0.016422 0.010906 0.004883 10.51121 1.73838 2.47602 0.016422 0.010906 -0.004883 20.21655 2.69192 5.19346 0.020938 -0.007680 0.006516 18.31279 2.69192 4.10417 -0.020938 -0.007680 -0.006516 8.46789 5.32448 4.14611 -0.020938 0.007680 -0.006516 10.37165 5.32448 5.23539 0.020938 0.007680 0.006516 20.40589 1.68698 6.39125 0.002051 -0.012811 -0.002875 18.12345 1.68698 2.90638 -0.002051 -0.012811 0.002875 8.27855 6.32942 2.94832 -0.002051 0.012811 0.002875 10.56099 6.32942 6.43318 0.002051 0.012811 -0.002875 3.64526 2.01959 3.14643 0.010537 0.000201 0.010627 15.19429 2.01959 6.23507 -0.010537 0.000201 -0.010627 25.03918 5.99681 6.19313 -0.010537 -0.000201 -0.010627 13.49015 5.99681 3.10450 0.010537 -0.000201 0.010627 22.44661 3.21221 2.60184 0.004065 0.001830 0.013844 16.08273 3.21221 6.69579 -0.004065 0.001830 -0.013844 6.23783 4.80419 6.73772 -0.004065 -0.001830 -0.013844 12.60171 4.80419 2.64378 0.004065 -0.001830 0.013844 13.26197 0.00000 7.48352 -0.008904 0.000000 0.018261 5.57758 0.00000 1.89798 0.008904 0.000000 -0.018261 12.30796 0.00000 8.78638 -0.013943 0.000000 0.012884 6.53158 0.00000 0.59512 0.013943 -0.000000 -0.012884 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3029439526 eV energy without entropy= -689.3029439526 energy(sigma->0) = -689.30294395 d Force = 0.1277570E-02[ 0.852E-03, 0.170E-02] d Energy = 0.1358380E-02-0.808E-04 d Force = 0.5463861E+00[ 0.545E+00, 0.548E+00] d Ewald = 0.1122768E+01-0.576E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001358 1 .order -0.001363 -0.001796 -0.000930 (g-gl).g = 0.597E-02 g.g = 0.556E-02 gl.gl = 0.776E-02 g(Force) = 0.531E-02 g(Stress)= 0.250E-03 ortho =-0.233E-03 gamma = 0.76963 trial = 0.33362 opt step = 0.69231 (harmonic = 0.69231) maximal distance =0.01133964 next E = -689.303449 (d E = -0.00186) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2855694E-02 (-0.8529545E-01) number of electron 560.0000051 magnetization augmentation part 35.1218055 magnetization free energy = -0.676716827969E+03 energy without entropy= -0.676716827969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1627270E-02 (-0.1944325E-02) number of electron 560.0000051 magnetization augmentation part 35.1259946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9417 0.9417 free energy = -0.676718455238E+03 energy without entropy= -0.676718455238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1105330E-03 (-0.3467844E-04) number of electron 560.0000051 magnetization augmentation part 35.1270585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 1.0639 1.9638 free energy = -0.676718344705E+03 energy without entropy= -0.676718344705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1750229E-04 (-0.2761131E-04) number of electron 560.0000051 magnetization augmentation part 35.1265769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 2.2553 0.9973 0.9973 free energy = -0.676718327203E+03 energy without entropy= -0.676718327203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2944420E-05 (-0.4483241E-05) number of electron 560.0000051 magnetization augmentation part 35.1265769 magnetization free energy = -0.676718330148E+03 energy without entropy= -0.676718330148E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3841 2 -35.3841 3 -34.8660 4 -34.8660 5 -34.8144 6 -34.8144 7 -34.8144 8 -34.8144 9 -38.9953 10 -38.7570 11 -38.8981 12 -38.8981 13 -38.8598 14 -38.8598 15 -38.8598 16 -38.8598 17 -95.1081 18 -95.1081 19 -95.1081 20 -95.1081 21 -94.6201 22 -94.6201 23 -94.6201 24 -94.6201 25 -93.8123 26 -93.8123 27 -93.4923 28 -93.4923 29 -93.1306 30 -93.1306 31 -93.1306 32 -93.1306 33 -74.2241 34 -74.2241 35 -74.2241 36 -74.2241 37 -74.6709 38 -74.6709 39 -74.6709 40 -74.6709 41 -74.5610 42 -74.5610 43 -74.5610 44 -74.5610 45 -74.7958 46 -74.7958 47 -74.7958 48 -74.7958 49 -74.2487 50 -74.2487 51 -74.2487 52 -74.2487 53 -74.3170 54 -74.3170 55 -74.3170 56 -74.3170 57 -74.6842 58 -74.6842 59 -74.6842 60 -74.6842 61 -73.9630 62 -73.9630 63 -73.9630 64 -73.9630 65 -74.9792 66 -74.9792 67 -74.8106 68 -74.8106 69 -75.0651 70 -75.0651 71 -75.0651 72 -75.0651 73 -74.6552 74 -74.6552 75 -74.6552 76 -74.6552 77 -75.1294 78 -75.1293 79 -75.1294 80 -75.1293 81 -74.9346 82 -74.9346 83 -74.9346 84 -74.9346 85 -75.0458 86 -75.0458 87 -38.4979 88 -38.4979 89 -38.9419 90 -38.9419 91 -37.9753 92 -37.9753 93 -38.8616 94 -38.8616 95 -38.1468 96 -38.1467 97 -38.1468 98 -38.1467 99 -38.6279 100 -38.6280 101 -38.6279 102 -38.6280 103 -38.0186 104 -38.0185 105 -38.0186 106 -38.0185 107 -38.3026 108 -38.3027 109 -38.3026 110 -38.3027 111 -38.6865 112 -38.6865 113 -38.6865 114 -38.6865 115 -38.6895 116 -38.6894 117 -38.6895 118 -38.6894 119 -38.4341 120 -38.4341 121 -38.4341 122 -38.4341 123 -38.1713 124 -38.1713 125 -38.1713 126 -38.1713 127 -38.5041 128 -38.5041 129 -38.7270 130 -38.7270 E-fermi : -0.0627 XC(G=0): -8.6417 alpha+bet : -7.8898 Fermi energy: -0.0627480917 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1055 2.00000 2 -28.1055 2.00000 3 -27.6122 2.00000 4 -27.6120 2.00000 5 -27.5539 2.00000 6 -27.5537 2.00000 7 -27.5472 2.00000 8 -27.5471 2.00000 9 -23.5746 2.00000 10 -23.5647 2.00000 11 -23.4999 2.00000 12 -23.4964 2.00000 13 -23.0456 2.00000 14 -23.0404 2.00000 15 -22.9884 2.00000 16 -22.9839 2.00000 17 -19.9432 2.00000 18 -19.9242 2.00000 19 -19.8611 2.00000 20 -19.8486 2.00000 21 -19.7967 2.00000 22 -19.7938 2.00000 23 -19.7790 2.00000 24 -19.7446 2.00000 25 -19.6765 2.00000 26 -19.6745 2.00000 27 -19.6553 2.00000 28 -19.6342 2.00000 29 -19.6245 2.00000 30 -19.6173 2.00000 31 -19.5767 2.00000 32 -19.5749 2.00000 33 -19.5590 2.00000 34 -19.5543 2.00000 35 -19.5325 2.00000 36 -19.4882 2.00000 37 -19.3703 2.00000 38 -19.3539 2.00000 39 -19.3328 2.00000 40 -19.3150 2.00000 41 -19.3150 2.00000 42 -19.3061 2.00000 43 -19.2548 2.00000 44 -19.2507 2.00000 45 -19.2375 2.00000 46 -19.2215 2.00000 47 -19.1994 2.00000 48 -19.1870 2.00000 49 -19.1415 2.00000 50 -19.1259 2.00000 51 -18.9136 2.00000 52 -18.8693 2.00000 53 -18.8492 2.00000 54 -18.8272 2.00000 55 -18.8186 2.00000 56 -18.8061 2.00000 57 -18.7794 2.00000 58 -18.7789 2.00000 59 -18.7369 2.00000 60 -18.7274 2.00000 61 -18.6851 2.00000 62 -18.6721 2.00000 63 -13.4883 2.00000 64 -13.4872 2.00000 65 -13.0990 2.00000 66 -13.0969 2.00000 67 -12.9051 2.00000 68 -12.9020 2.00000 69 -12.7651 2.00000 70 -12.7625 2.00000 71 -11.6248 2.00000 72 -11.6245 2.00000 73 -11.6055 2.00000 74 -11.6032 2.00000 75 -11.5698 2.00000 76 -11.5696 2.00000 77 -11.1713 2.00000 78 -11.1635 2.00000 79 -11.1482 2.00000 80 -11.1408 2.00000 81 -11.1285 2.00000 82 -11.1277 2.00000 83 -11.1204 2.00000 84 -11.1093 2.00000 85 -11.0982 2.00000 86 -11.0934 2.00000 87 -11.0754 2.00000 88 -11.0723 2.00000 89 -11.0490 2.00000 90 -11.0462 2.00000 91 -11.0458 2.00000 92 -11.0441 2.00000 93 -11.0344 2.00000 94 -11.0332 2.00000 95 -9.5836 2.00000 96 -9.3994 2.00000 97 -9.3458 2.00000 98 -9.1721 2.00000 99 -8.9914 2.00000 100 -8.7551 2.00000 101 -8.7496 2.00000 102 -8.6277 2.00000 103 -8.0796 2.00000 104 -8.0018 2.00000 105 -7.7818 2.00000 106 -7.7698 2.00000 107 -7.7559 2.00000 108 -7.7440 2.00000 109 -7.6757 2.00000 110 -7.6611 2.00000 111 -7.5522 2.00000 112 -7.5520 2.00000 113 -7.5139 2.00000 114 -7.4907 2.00000 115 -7.4758 2.00000 116 -7.4559 2.00000 117 -7.4236 2.00000 118 -7.4120 2.00000 119 -7.3898 2.00000 120 -7.2738 2.00000 121 -7.2723 2.00000 122 -7.2374 2.00000 123 -7.1487 2.00000 124 -7.1229 2.00000 125 -7.0638 2.00000 126 -7.0132 2.00000 127 -6.9834 2.00000 128 -6.8373 2.00000 129 -6.8347 2.00000 130 -6.7253 2.00000 131 -6.6912 2.00000 132 -6.6756 2.00000 133 -6.6698 2.00000 134 -6.6126 2.00000 135 -6.5655 2.00000 136 -6.5537 2.00000 137 -6.4105 2.00000 138 -6.3553 2.00000 139 -6.2774 2.00000 140 -6.2602 2.00000 141 -6.2373 2.00000 142 -6.1207 2.00000 143 -6.1148 2.00000 144 -6.1068 2.00000 145 -5.9063 2.00000 146 -5.8968 2.00000 147 -5.7211 2.00000 148 -5.6835 2.00000 149 -5.4414 2.00000 150 -5.3926 2.00000 151 -5.2444 2.00000 152 -5.2151 2.00000 153 -5.0268 2.00000 154 -4.9468 2.00000 155 -4.9436 2.00000 156 -4.8071 2.00000 157 -4.7965 2.00000 158 -4.7561 2.00000 159 -4.6591 2.00000 160 -4.6424 2.00000 161 -4.6148 2.00000 162 -4.5557 2.00000 163 -4.5179 2.00000 164 -4.4828 2.00000 165 -4.3499 2.00000 166 -4.3436 2.00000 167 -4.1544 2.00000 168 -4.1341 2.00000 169 -3.9090 2.00000 170 -3.8000 2.00000 171 -3.7992 2.00000 172 -3.7785 2.00000 173 -3.7026 2.00000 174 -3.6756 2.00000 175 -3.6124 2.00000 176 -3.5707 2.00000 177 -3.4933 2.00000 178 -3.4612 2.00000 179 -3.4567 2.00000 180 -3.3933 2.00000 181 -3.3319 2.00000 182 -3.2854 2.00000 183 -3.2686 2.00000 184 -3.2455 2.00000 185 -3.2306 2.00000 186 -3.2300 2.00000 187 -3.1861 2.00000 188 -3.1696 2.00000 189 -3.1051 2.00000 190 -3.0971 2.00000 191 -3.0967 2.00000 192 -3.0194 2.00000 193 -2.9525 2.00000 194 -2.9518 2.00000 195 -2.8842 2.00000 196 -2.8547 2.00000 197 -2.8375 2.00000 198 -2.8154 2.00000 199 -2.7764 2.00000 200 -2.7405 2.00000 201 -2.7387 2.00000 202 -2.7131 2.00000 203 -2.5583 2.00000 204 -2.5152 2.00000 205 -2.5149 2.00000 206 -2.4850 2.00000 207 -2.4803 2.00000 208 -2.4694 2.00000 209 -2.3770 2.00000 210 -2.3446 2.00000 211 -2.3289 2.00000 212 -2.3203 2.00000 213 -2.2810 2.00000 214 -2.2591 2.00000 215 -2.2434 2.00000 216 -2.2085 2.00000 217 -2.1576 2.00000 218 -2.1219 2.00000 219 -2.0049 2.00000 220 -1.9643 2.00000 221 -1.9307 2.00000 222 -1.9107 2.00000 223 -1.8281 2.00000 224 -1.8251 2.00000 225 -1.7974 2.00000 226 -1.7938 2.00000 227 -1.7616 2.00000 228 -1.6638 2.00000 229 -1.6496 2.00000 230 -1.6464 2.00000 231 -1.6018 2.00000 232 -1.5817 2.00000 233 -1.5589 2.00000 234 -1.5542 2.00000 235 -1.4278 2.00000 236 -1.4202 2.00000 237 -1.3893 2.00000 238 -1.3689 2.00000 239 -1.3486 2.00000 240 -1.3438 2.00000 241 -1.3108 2.00000 242 -1.3080 2.00000 243 -1.2912 2.00000 244 -1.2819 2.00000 245 -1.2461 2.00000 246 -1.2226 2.00000 247 -1.2060 2.00000 248 -1.1903 2.00000 249 -1.1585 2.00000 250 -1.1427 2.00000 251 -1.1085 2.00000 252 -1.0726 2.00000 253 -1.0698 2.00000 254 -1.0597 2.00000 255 -1.0329 2.00000 256 -0.9883 2.00000 257 -0.9789 2.00000 258 -0.9403 2.00000 259 -0.9256 2.00000 260 -0.9101 2.00000 261 -0.8978 2.00000 262 -0.8877 2.00000 263 -0.8809 2.00000 264 -0.8788 2.00000 265 -0.8519 2.00000 266 -0.8416 2.00000 267 -0.7810 2.00000 268 -0.7421 2.00000 269 -0.7096 2.00000 270 -0.6689 2.00000 271 -0.6532 2.00000 272 -0.6417 2.00000 273 -0.6258 2.00000 274 -0.6183 2.00000 275 -0.5802 2.00000 276 -0.5594 2.00000 277 -0.4749 2.00000 278 -0.4739 2.00000 279 -0.3744 2.00000 280 -0.3365 2.00000 281 4.6516 0.00000 282 5.7790 0.00000 283 5.9299 0.00000 284 6.3803 0.00000 285 6.3889 0.00000 286 6.5450 0.00000 287 6.5486 0.00000 288 6.6775 0.00000 289 6.8371 0.00000 290 6.8865 0.00000 291 7.1047 0.00000 292 7.1417 0.00000 293 7.1826 0.00000 294 7.2327 0.00000 295 7.2741 0.00000 296 7.3311 0.00000 297 7.3499 0.00000 298 7.3939 0.00000 299 7.6493 0.00000 300 7.6942 0.00000 301 7.7219 0.00000 302 7.7322 0.00000 303 7.7377 0.00000 304 7.7790 0.00000 305 7.7868 0.00000 306 7.8508 0.00000 307 7.8778 0.00000 308 7.9017 0.00000 309 7.9030 0.00000 310 7.9454 0.00000 311 7.9685 0.00000 312 7.9709 0.00000 313 7.9999 0.00000 314 8.0412 0.00000 315 8.1012 0.00000 316 8.1092 0.00000 317 8.1176 0.00000 318 8.1799 0.00000 319 8.1885 0.00000 320 8.1943 0.00000 321 8.2456 0.00000 322 8.2771 0.00000 323 8.3102 0.00000 324 8.4206 0.00000 325 8.4310 0.00000 326 8.4331 0.00000 327 8.4353 0.00000 328 8.4397 0.00000 329 8.5385 0.00000 330 8.5385 0.00000 331 8.6330 0.00000 332 8.6428 0.00000 333 8.6474 0.00000 334 8.6939 0.00000 335 8.7101 0.00000 336 8.7699 0.00000 337 8.8145 0.00000 338 8.8295 0.00000 339 8.9114 0.00000 340 8.9151 0.00000 341 8.9182 0.00000 342 8.9514 0.00000 343 8.9913 0.00000 344 9.0238 0.00000 345 9.0363 0.00000 346 9.0990 0.00000 347 9.1199 0.00000 348 9.1276 0.00000 349 9.1647 0.00000 350 9.1972 0.00000 351 9.2050 0.00000 352 9.2361 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1055 2.00000 2 -28.1055 2.00000 3 -27.6121 2.00000 4 -27.6121 2.00000 5 -27.5538 2.00000 6 -27.5538 2.00000 7 -27.5472 2.00000 8 -27.5472 2.00000 9 -23.5738 2.00000 10 -23.5655 2.00000 11 -23.5007 2.00000 12 -23.4955 2.00000 13 -23.0462 2.00000 14 -23.0399 2.00000 15 -22.9878 2.00000 16 -22.9845 2.00000 17 -19.9390 2.00000 18 -19.9292 2.00000 19 -19.8592 2.00000 20 -19.8478 2.00000 21 -19.7964 2.00000 22 -19.7959 2.00000 23 -19.7774 2.00000 24 -19.7486 2.00000 25 -19.6752 2.00000 26 -19.6732 2.00000 27 -19.6540 2.00000 28 -19.6309 2.00000 29 -19.6293 2.00000 30 -19.6152 2.00000 31 -19.5830 2.00000 32 -19.5753 2.00000 33 -19.5561 2.00000 34 -19.5539 2.00000 35 -19.5321 2.00000 36 -19.4876 2.00000 37 -19.3696 2.00000 38 -19.3545 2.00000 39 -19.3327 2.00000 40 -19.3157 2.00000 41 -19.3127 2.00000 42 -19.3076 2.00000 43 -19.2531 2.00000 44 -19.2451 2.00000 45 -19.2447 2.00000 46 -19.2214 2.00000 47 -19.2048 2.00000 48 -19.1811 2.00000 49 -19.1381 2.00000 50 -19.1298 2.00000 51 -18.9135 2.00000 52 -18.8698 2.00000 53 -18.8493 2.00000 54 -18.8277 2.00000 55 -18.8186 2.00000 56 -18.8054 2.00000 57 -18.7796 2.00000 58 -18.7782 2.00000 59 -18.7370 2.00000 60 -18.7275 2.00000 61 -18.6855 2.00000 62 -18.6719 2.00000 63 -13.4880 2.00000 64 -13.4875 2.00000 65 -13.0992 2.00000 66 -13.0965 2.00000 67 -12.9039 2.00000 68 -12.9034 2.00000 69 -12.7639 2.00000 70 -12.7634 2.00000 71 -11.6251 2.00000 72 -11.6246 2.00000 73 -11.6048 2.00000 74 -11.6039 2.00000 75 -11.5697 2.00000 76 -11.5696 2.00000 77 -11.1681 2.00000 78 -11.1679 2.00000 79 -11.1456 2.00000 80 -11.1453 2.00000 81 -11.1247 2.00000 82 -11.1240 2.00000 83 -11.1190 2.00000 84 -11.1178 2.00000 85 -11.0944 2.00000 86 -11.0942 2.00000 87 -11.0741 2.00000 88 -11.0740 2.00000 89 -11.0482 2.00000 90 -11.0479 2.00000 91 -11.0450 2.00000 92 -11.0449 2.00000 93 -11.0337 2.00000 94 -11.0336 2.00000 95 -9.5773 2.00000 96 -9.4098 2.00000 97 -9.3407 2.00000 98 -9.1859 2.00000 99 -8.9529 2.00000 100 -8.7992 2.00000 101 -8.7399 2.00000 102 -8.6210 2.00000 103 -8.0522 2.00000 104 -8.0307 2.00000 105 -7.7921 2.00000 106 -7.7767 2.00000 107 -7.7382 2.00000 108 -7.7223 2.00000 109 -7.6879 2.00000 110 -7.6262 2.00000 111 -7.6064 2.00000 112 -7.5432 2.00000 113 -7.5213 2.00000 114 -7.5179 2.00000 115 -7.4708 2.00000 116 -7.4233 2.00000 117 -7.4075 2.00000 118 -7.4031 2.00000 119 -7.3741 2.00000 120 -7.3219 2.00000 121 -7.2585 2.00000 122 -7.2066 2.00000 123 -7.1658 2.00000 124 -7.1381 2.00000 125 -7.0476 2.00000 126 -7.0142 2.00000 127 -6.9687 2.00000 128 -6.9589 2.00000 129 -6.7852 2.00000 130 -6.7191 2.00000 131 -6.6771 2.00000 132 -6.6690 2.00000 133 -6.6464 2.00000 134 -6.6064 2.00000 135 -6.5633 2.00000 136 -6.5506 2.00000 137 -6.4358 2.00000 138 -6.3466 2.00000 139 -6.2845 2.00000 140 -6.2519 2.00000 141 -6.2481 2.00000 142 -6.1246 2.00000 143 -6.1106 2.00000 144 -6.1072 2.00000 145 -5.9145 2.00000 146 -5.8892 2.00000 147 -5.7132 2.00000 148 -5.6901 2.00000 149 -5.4239 2.00000 150 -5.4034 2.00000 151 -5.2699 2.00000 152 -5.2133 2.00000 153 -5.0049 2.00000 154 -4.9838 2.00000 155 -4.8664 2.00000 156 -4.8242 2.00000 157 -4.7569 2.00000 158 -4.7313 2.00000 159 -4.7153 2.00000 160 -4.6588 2.00000 161 -4.6352 2.00000 162 -4.5531 2.00000 163 -4.4952 2.00000 164 -4.4914 2.00000 165 -4.3622 2.00000 166 -4.3488 2.00000 167 -4.1616 2.00000 168 -4.1296 2.00000 169 -3.9224 2.00000 170 -3.8102 2.00000 171 -3.7900 2.00000 172 -3.7636 2.00000 173 -3.6963 2.00000 174 -3.6817 2.00000 175 -3.6166 2.00000 176 -3.5920 2.00000 177 -3.4788 2.00000 178 -3.4737 2.00000 179 -3.4553 2.00000 180 -3.4092 2.00000 181 -3.3280 2.00000 182 -3.2891 2.00000 183 -3.2617 2.00000 184 -3.2478 2.00000 185 -3.1997 2.00000 186 -3.1995 2.00000 187 -3.1752 2.00000 188 -3.1512 2.00000 189 -3.1473 2.00000 190 -3.1059 2.00000 191 -3.0795 2.00000 192 -3.0137 2.00000 193 -2.9648 2.00000 194 -2.9445 2.00000 195 -2.9296 2.00000 196 -2.8586 2.00000 197 -2.8393 2.00000 198 -2.7865 2.00000 199 -2.7537 2.00000 200 -2.7514 2.00000 201 -2.7483 2.00000 202 -2.6966 2.00000 203 -2.5289 2.00000 204 -2.5179 2.00000 205 -2.5122 2.00000 206 -2.5004 2.00000 207 -2.4794 2.00000 208 -2.4776 2.00000 209 -2.3889 2.00000 210 -2.3461 2.00000 211 -2.3226 2.00000 212 -2.3172 2.00000 213 -2.2752 2.00000 214 -2.2538 2.00000 215 -2.2474 2.00000 216 -2.2156 2.00000 217 -2.1491 2.00000 218 -2.1308 2.00000 219 -1.9924 2.00000 220 -1.9664 2.00000 221 -1.9603 2.00000 222 -1.9330 2.00000 223 -1.8407 2.00000 224 -1.8224 2.00000 225 -1.7912 2.00000 226 -1.7719 2.00000 227 -1.7338 2.00000 228 -1.6788 2.00000 229 -1.6551 2.00000 230 -1.6543 2.00000 231 -1.5877 2.00000 232 -1.5818 2.00000 233 -1.5708 2.00000 234 -1.5197 2.00000 235 -1.4643 2.00000 236 -1.4008 2.00000 237 -1.3861 2.00000 238 -1.3787 2.00000 239 -1.3455 2.00000 240 -1.3397 2.00000 241 -1.3288 2.00000 242 -1.3101 2.00000 243 -1.2808 2.00000 244 -1.2614 2.00000 245 -1.2489 2.00000 246 -1.2457 2.00000 247 -1.1878 2.00000 248 -1.1834 2.00000 249 -1.1741 2.00000 250 -1.1242 2.00000 251 -1.0980 2.00000 252 -1.0979 2.00000 253 -1.0803 2.00000 254 -1.0599 2.00000 255 -1.0437 2.00000 256 -0.9833 2.00000 257 -0.9686 2.00000 258 -0.9397 2.00000 259 -0.9395 2.00000 260 -0.9155 2.00000 261 -0.9117 2.00000 262 -0.8918 2.00000 263 -0.8838 2.00000 264 -0.8819 2.00000 265 -0.8168 2.00000 266 -0.8106 2.00000 267 -0.7907 2.00000 268 -0.7339 2.00000 269 -0.6995 2.00000 270 -0.6690 2.00000 271 -0.6606 2.00000 272 -0.6476 2.00000 273 -0.6360 2.00000 274 -0.6253 2.00000 275 -0.5759 2.00000 276 -0.5703 2.00000 277 -0.5214 2.00000 278 -0.3993 2.00000 279 -0.3854 2.00000 280 -0.3610 2.00000 281 5.0294 0.00000 282 5.1365 0.00000 283 6.0999 0.00000 284 6.1403 0.00000 285 6.5012 0.00000 286 6.5378 0.00000 287 6.5513 0.00000 288 6.7567 0.00000 289 6.9369 0.00000 290 7.0761 0.00000 291 7.0865 0.00000 292 7.1226 0.00000 293 7.2424 0.00000 294 7.2653 0.00000 295 7.3038 0.00000 296 7.3733 0.00000 297 7.3974 0.00000 298 7.5395 0.00000 299 7.5480 0.00000 300 7.5831 0.00000 301 7.6341 0.00000 302 7.6792 0.00000 303 7.7381 0.00000 304 7.7526 0.00000 305 7.7984 0.00000 306 7.8038 0.00000 307 7.8454 0.00000 308 7.8859 0.00000 309 7.8996 0.00000 310 7.9171 0.00000 311 7.9574 0.00000 312 7.9589 0.00000 313 8.0275 0.00000 314 8.0340 0.00000 315 8.0647 0.00000 316 8.0784 0.00000 317 8.1655 0.00000 318 8.1926 0.00000 319 8.2145 0.00000 320 8.2521 0.00000 321 8.2697 0.00000 322 8.2815 0.00000 323 8.3407 0.00000 324 8.3499 0.00000 325 8.3753 0.00000 326 8.4040 0.00000 327 8.4176 0.00000 328 8.4357 0.00000 329 8.5030 0.00000 330 8.5348 0.00000 331 8.5806 0.00000 332 8.5908 0.00000 333 8.6438 0.00000 334 8.7320 0.00000 335 8.7365 0.00000 336 8.8196 0.00000 337 8.8308 0.00000 338 8.8437 0.00000 339 8.8641 0.00000 340 8.9291 0.00000 341 8.9547 0.00000 342 8.9561 0.00000 343 8.9792 0.00000 344 8.9947 0.00000 345 9.0365 0.00000 346 9.0654 0.00000 347 9.1429 0.00000 348 9.1598 0.00000 349 9.1971 0.00000 350 9.2214 0.00000 351 9.2308 0.00000 352 9.2480 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1055 2.00000 2 -28.1055 2.00000 3 -27.6122 2.00000 4 -27.6120 2.00000 5 -27.5539 2.00000 6 -27.5537 2.00000 7 -27.5472 2.00000 8 -27.5471 2.00000 9 -23.5730 2.00000 10 -23.5663 2.00000 11 -23.5015 2.00000 12 -23.4947 2.00000 13 -23.0468 2.00000 14 -23.0393 2.00000 15 -22.9872 2.00000 16 -22.9851 2.00000 17 -19.9449 2.00000 18 -19.9220 2.00000 19 -19.8592 2.00000 20 -19.8477 2.00000 21 -19.7985 2.00000 22 -19.7952 2.00000 23 -19.7739 2.00000 24 -19.7529 2.00000 25 -19.6789 2.00000 26 -19.6675 2.00000 27 -19.6543 2.00000 28 -19.6309 2.00000 29 -19.6294 2.00000 30 -19.6198 2.00000 31 -19.5831 2.00000 32 -19.5748 2.00000 33 -19.5550 2.00000 34 -19.5527 2.00000 35 -19.5333 2.00000 36 -19.4867 2.00000 37 -19.3668 2.00000 38 -19.3559 2.00000 39 -19.3329 2.00000 40 -19.3194 2.00000 41 -19.3135 2.00000 42 -19.3037 2.00000 43 -19.2510 2.00000 44 -19.2489 2.00000 45 -19.2396 2.00000 46 -19.2259 2.00000 47 -19.2091 2.00000 48 -19.1749 2.00000 49 -19.1354 2.00000 50 -19.1341 2.00000 51 -18.9132 2.00000 52 -18.8704 2.00000 53 -18.8492 2.00000 54 -18.8287 2.00000 55 -18.8183 2.00000 56 -18.8047 2.00000 57 -18.7800 2.00000 58 -18.7775 2.00000 59 -18.7370 2.00000 60 -18.7275 2.00000 61 -18.6859 2.00000 62 -18.6717 2.00000 63 -13.4888 2.00000 64 -13.4868 2.00000 65 -13.0994 2.00000 66 -13.0962 2.00000 67 -12.9046 2.00000 68 -12.9025 2.00000 69 -12.7654 2.00000 70 -12.7618 2.00000 71 -11.6257 2.00000 72 -11.6243 2.00000 73 -11.6047 2.00000 74 -11.6041 2.00000 75 -11.5698 2.00000 76 -11.5695 2.00000 77 -11.1709 2.00000 78 -11.1638 2.00000 79 -11.1486 2.00000 80 -11.1402 2.00000 81 -11.1287 2.00000 82 -11.1278 2.00000 83 -11.1199 2.00000 84 -11.1106 2.00000 85 -11.0992 2.00000 86 -11.0929 2.00000 87 -11.0756 2.00000 88 -11.0720 2.00000 89 -11.0497 2.00000 90 -11.0471 2.00000 91 -11.0452 2.00000 92 -11.0436 2.00000 93 -11.0343 2.00000 94 -11.0333 2.00000 95 -9.5780 2.00000 96 -9.4012 2.00000 97 -9.3433 2.00000 98 -9.1804 2.00000 99 -8.9605 2.00000 100 -8.7928 2.00000 101 -8.7923 2.00000 102 -8.5727 2.00000 103 -8.0685 2.00000 104 -7.9958 2.00000 105 -7.8035 2.00000 106 -7.8033 2.00000 107 -7.7257 2.00000 108 -7.7141 2.00000 109 -7.6960 2.00000 110 -7.6604 2.00000 111 -7.6004 2.00000 112 -7.5206 2.00000 113 -7.4962 2.00000 114 -7.4938 2.00000 115 -7.4644 2.00000 116 -7.4587 2.00000 117 -7.4235 2.00000 118 -7.3861 2.00000 119 -7.3573 2.00000 120 -7.3371 2.00000 121 -7.2597 2.00000 122 -7.2267 2.00000 123 -7.1855 2.00000 124 -7.1318 2.00000 125 -7.0632 2.00000 126 -7.0065 2.00000 127 -6.9384 2.00000 128 -6.9125 2.00000 129 -6.8642 2.00000 130 -6.7288 2.00000 131 -6.6636 2.00000 132 -6.6622 2.00000 133 -6.6491 2.00000 134 -6.5826 2.00000 135 -6.5720 2.00000 136 -6.5417 2.00000 137 -6.4138 2.00000 138 -6.3782 2.00000 139 -6.2808 2.00000 140 -6.2520 2.00000 141 -6.2439 2.00000 142 -6.1221 2.00000 143 -6.1195 2.00000 144 -6.1018 2.00000 145 -5.9246 2.00000 146 -5.8811 2.00000 147 -5.7045 2.00000 148 -5.6935 2.00000 149 -5.4564 2.00000 150 -5.3597 2.00000 151 -5.2924 2.00000 152 -5.2119 2.00000 153 -5.0338 2.00000 154 -4.9551 2.00000 155 -4.8743 2.00000 156 -4.7900 2.00000 157 -4.7262 2.00000 158 -4.7195 2.00000 159 -4.6998 2.00000 160 -4.6985 2.00000 161 -4.6529 2.00000 162 -4.5706 2.00000 163 -4.5490 2.00000 164 -4.4346 2.00000 165 -4.3674 2.00000 166 -4.3568 2.00000 167 -4.1657 2.00000 168 -4.1252 2.00000 169 -3.9386 2.00000 170 -3.7904 2.00000 171 -3.7810 2.00000 172 -3.7779 2.00000 173 -3.7162 2.00000 174 -3.6842 2.00000 175 -3.5994 2.00000 176 -3.5688 2.00000 177 -3.4898 2.00000 178 -3.4834 2.00000 179 -3.4315 2.00000 180 -3.4181 2.00000 181 -3.3430 2.00000 182 -3.2959 2.00000 183 -3.2512 2.00000 184 -3.2492 2.00000 185 -3.2172 2.00000 186 -3.1850 2.00000 187 -3.1841 2.00000 188 -3.1618 2.00000 189 -3.1176 2.00000 190 -3.1073 2.00000 191 -3.0656 2.00000 192 -3.0621 2.00000 193 -2.9690 2.00000 194 -2.9308 2.00000 195 -2.8857 2.00000 196 -2.8496 2.00000 197 -2.8192 2.00000 198 -2.7839 2.00000 199 -2.7816 2.00000 200 -2.7748 2.00000 201 -2.7237 2.00000 202 -2.6964 2.00000 203 -2.5569 2.00000 204 -2.5244 2.00000 205 -2.5052 2.00000 206 -2.4877 2.00000 207 -2.4861 2.00000 208 -2.4498 2.00000 209 -2.3992 2.00000 210 -2.3538 2.00000 211 -2.3455 2.00000 212 -2.2867 2.00000 213 -2.2558 2.00000 214 -2.2554 2.00000 215 -2.2517 2.00000 216 -2.2256 2.00000 217 -2.1459 2.00000 218 -2.1423 2.00000 219 -2.0072 2.00000 220 -1.9756 2.00000 221 -1.9229 2.00000 222 -1.8828 2.00000 223 -1.8464 2.00000 224 -1.8379 2.00000 225 -1.8358 2.00000 226 -1.7927 2.00000 227 -1.7380 2.00000 228 -1.6820 2.00000 229 -1.6576 2.00000 230 -1.6291 2.00000 231 -1.5914 2.00000 232 -1.5892 2.00000 233 -1.5745 2.00000 234 -1.5077 2.00000 235 -1.4400 2.00000 236 -1.4357 2.00000 237 -1.3829 2.00000 238 -1.3770 2.00000 239 -1.3550 2.00000 240 -1.3349 2.00000 241 -1.3272 2.00000 242 -1.3189 2.00000 243 -1.3153 2.00000 244 -1.2593 2.00000 245 -1.2513 2.00000 246 -1.2199 2.00000 247 -1.2118 2.00000 248 -1.1729 2.00000 249 -1.1561 2.00000 250 -1.1394 2.00000 251 -1.1088 2.00000 252 -1.0656 2.00000 253 -1.0576 2.00000 254 -1.0467 2.00000 255 -1.0176 2.00000 256 -0.9917 2.00000 257 -0.9806 2.00000 258 -0.9614 2.00000 259 -0.9613 2.00000 260 -0.9332 2.00000 261 -0.9102 2.00000 262 -0.8884 2.00000 263 -0.8837 2.00000 264 -0.8619 2.00000 265 -0.8202 2.00000 266 -0.7996 2.00000 267 -0.7831 2.00000 268 -0.7358 2.00000 269 -0.6942 2.00000 270 -0.6919 2.00000 271 -0.6616 2.00000 272 -0.6430 2.00000 273 -0.6374 2.00000 274 -0.6211 2.00000 275 -0.5810 2.00000 276 -0.5668 2.00000 277 -0.5101 2.00000 278 -0.4452 2.00000 279 -0.3805 2.00000 280 -0.3307 2.00000 281 5.2387 0.00000 282 5.3562 0.00000 283 5.3896 0.00000 284 6.0213 0.00000 285 6.4768 0.00000 286 6.6223 0.00000 287 6.8269 0.00000 288 6.8354 0.00000 289 7.0066 0.00000 290 7.1004 0.00000 291 7.1215 0.00000 292 7.1572 0.00000 293 7.1685 0.00000 294 7.3535 0.00000 295 7.3629 0.00000 296 7.3669 0.00000 297 7.3949 0.00000 298 7.4543 0.00000 299 7.5782 0.00000 300 7.5783 0.00000 301 7.6213 0.00000 302 7.6818 0.00000 303 7.7061 0.00000 304 7.7141 0.00000 305 7.7854 0.00000 306 7.8110 0.00000 307 7.8418 0.00000 308 7.8458 0.00000 309 7.8828 0.00000 310 7.8972 0.00000 311 7.9433 0.00000 312 7.9689 0.00000 313 8.0282 0.00000 314 8.0304 0.00000 315 8.1118 0.00000 316 8.1272 0.00000 317 8.1594 0.00000 318 8.1822 0.00000 319 8.2053 0.00000 320 8.2092 0.00000 321 8.2287 0.00000 322 8.2577 0.00000 323 8.3669 0.00000 324 8.3947 0.00000 325 8.3986 0.00000 326 8.4335 0.00000 327 8.4531 0.00000 328 8.4991 0.00000 329 8.5104 0.00000 330 8.5421 0.00000 331 8.5758 0.00000 332 8.6220 0.00000 333 8.6924 0.00000 334 8.7400 0.00000 335 8.7583 0.00000 336 8.7626 0.00000 337 8.7826 0.00000 338 8.8070 0.00000 339 8.8138 0.00000 340 8.8455 0.00000 341 8.8482 0.00000 342 8.9116 0.00000 343 8.9383 0.00000 344 9.0019 0.00000 345 9.0354 0.00000 346 9.0523 0.00000 347 9.0563 0.00000 348 9.0982 0.00000 349 9.1326 0.00000 350 9.2051 0.00000 351 9.2937 0.00000 352 9.2952 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1055 2.00000 2 -28.1055 2.00000 3 -27.6122 2.00000 4 -27.6120 2.00000 5 -27.5538 2.00000 6 -27.5537 2.00000 7 -27.5472 2.00000 8 -27.5472 2.00000 9 -23.5744 2.00000 10 -23.5645 2.00000 11 -23.4998 2.00000 12 -23.4963 2.00000 13 -23.0457 2.00000 14 -23.0406 2.00000 15 -22.9884 2.00000 16 -22.9839 2.00000 17 -19.9478 2.00000 18 -19.9290 2.00000 19 -19.8581 2.00000 20 -19.8513 2.00000 21 -19.7964 2.00000 22 -19.7948 2.00000 23 -19.7777 2.00000 24 -19.7358 2.00000 25 -19.6787 2.00000 26 -19.6742 2.00000 27 -19.6391 2.00000 28 -19.6325 2.00000 29 -19.6300 2.00000 30 -19.6233 2.00000 31 -19.5803 2.00000 32 -19.5740 2.00000 33 -19.5586 2.00000 34 -19.5524 2.00000 35 -19.5435 2.00000 36 -19.4757 2.00000 37 -19.3691 2.00000 38 -19.3529 2.00000 39 -19.3330 2.00000 40 -19.3141 2.00000 41 -19.3131 2.00000 42 -19.3072 2.00000 43 -19.2555 2.00000 44 -19.2507 2.00000 45 -19.2407 2.00000 46 -19.2077 2.00000 47 -19.2007 2.00000 48 -19.1799 2.00000 49 -19.1516 2.00000 50 -19.1324 2.00000 51 -18.9135 2.00000 52 -18.8702 2.00000 53 -18.8504 2.00000 54 -18.8296 2.00000 55 -18.8194 2.00000 56 -18.8060 2.00000 57 -18.7814 2.00000 58 -18.7792 2.00000 59 -18.7364 2.00000 60 -18.7268 2.00000 61 -18.6849 2.00000 62 -18.6718 2.00000 63 -13.4924 2.00000 64 -13.4922 2.00000 65 -13.0911 2.00000 66 -13.0880 2.00000 67 -12.9064 2.00000 68 -12.9031 2.00000 69 -12.7656 2.00000 70 -12.7612 2.00000 71 -11.6256 2.00000 72 -11.6252 2.00000 73 -11.6055 2.00000 74 -11.6038 2.00000 75 -11.5711 2.00000 76 -11.5705 2.00000 77 -11.1722 2.00000 78 -11.1644 2.00000 79 -11.1486 2.00000 80 -11.1412 2.00000 81 -11.1283 2.00000 82 -11.1274 2.00000 83 -11.1209 2.00000 84 -11.1105 2.00000 85 -11.0985 2.00000 86 -11.0933 2.00000 87 -11.0754 2.00000 88 -11.0727 2.00000 89 -11.0480 2.00000 90 -11.0475 2.00000 91 -11.0462 2.00000 92 -11.0441 2.00000 93 -11.0347 2.00000 94 -11.0335 2.00000 95 -9.5575 2.00000 96 -9.3643 2.00000 97 -9.3186 2.00000 98 -9.1394 2.00000 99 -9.0158 2.00000 100 -8.8129 2.00000 101 -8.8080 2.00000 102 -8.6625 2.00000 103 -8.0432 2.00000 104 -8.0027 2.00000 105 -7.8148 2.00000 106 -7.7688 2.00000 107 -7.7551 2.00000 108 -7.7466 2.00000 109 -7.6947 2.00000 110 -7.6783 2.00000 111 -7.5636 2.00000 112 -7.5454 2.00000 113 -7.5234 2.00000 114 -7.5108 2.00000 115 -7.4599 2.00000 116 -7.4355 2.00000 117 -7.4333 2.00000 118 -7.3767 2.00000 119 -7.3430 2.00000 120 -7.2982 2.00000 121 -7.2931 2.00000 122 -7.2577 2.00000 123 -7.1267 2.00000 124 -7.1238 2.00000 125 -7.0538 2.00000 126 -6.9609 2.00000 127 -6.9532 2.00000 128 -6.9469 2.00000 129 -6.7695 2.00000 130 -6.7402 2.00000 131 -6.6764 2.00000 132 -6.6530 2.00000 133 -6.6427 2.00000 134 -6.6060 2.00000 135 -6.5951 2.00000 136 -6.5033 2.00000 137 -6.4475 2.00000 138 -6.3352 2.00000 139 -6.2750 2.00000 140 -6.2593 2.00000 141 -6.2429 2.00000 142 -6.1659 2.00000 143 -6.1447 2.00000 144 -6.0797 2.00000 145 -5.9124 2.00000 146 -5.8952 2.00000 147 -5.7289 2.00000 148 -5.6727 2.00000 149 -5.4390 2.00000 150 -5.3713 2.00000 151 -5.2136 2.00000 152 -5.2028 2.00000 153 -5.0551 2.00000 154 -4.9696 2.00000 155 -4.9315 2.00000 156 -4.7966 2.00000 157 -4.7773 2.00000 158 -4.7708 2.00000 159 -4.6730 2.00000 160 -4.6565 2.00000 161 -4.6151 2.00000 162 -4.5912 2.00000 163 -4.5288 2.00000 164 -4.4330 2.00000 165 -4.3285 2.00000 166 -4.2851 2.00000 167 -4.2398 2.00000 168 -4.2076 2.00000 169 -3.8920 2.00000 170 -3.8679 2.00000 171 -3.8099 2.00000 172 -3.7720 2.00000 173 -3.6764 2.00000 174 -3.6665 2.00000 175 -3.6024 2.00000 176 -3.5632 2.00000 177 -3.4193 2.00000 178 -3.3793 2.00000 179 -3.3365 2.00000 180 -3.3287 2.00000 181 -3.2838 2.00000 182 -3.2738 2.00000 183 -3.2655 2.00000 184 -3.2331 2.00000 185 -3.2099 2.00000 186 -3.1907 2.00000 187 -3.1757 2.00000 188 -3.1737 2.00000 189 -3.1558 2.00000 190 -3.1471 2.00000 191 -3.0674 2.00000 192 -3.0586 2.00000 193 -3.0207 2.00000 194 -3.0144 2.00000 195 -2.8932 2.00000 196 -2.8624 2.00000 197 -2.8530 2.00000 198 -2.8418 2.00000 199 -2.8257 2.00000 200 -2.7691 2.00000 201 -2.7280 2.00000 202 -2.6850 2.00000 203 -2.5732 2.00000 204 -2.5702 2.00000 205 -2.5691 2.00000 206 -2.5582 2.00000 207 -2.4876 2.00000 208 -2.4849 2.00000 209 -2.3696 2.00000 210 -2.3473 2.00000 211 -2.2856 2.00000 212 -2.2842 2.00000 213 -2.2750 2.00000 214 -2.2464 2.00000 215 -2.2244 2.00000 216 -2.2213 2.00000 217 -2.1830 2.00000 218 -2.0950 2.00000 219 -1.9930 2.00000 220 -1.9432 2.00000 221 -1.8737 2.00000 222 -1.8648 2.00000 223 -1.8223 2.00000 224 -1.8089 2.00000 225 -1.7985 2.00000 226 -1.7657 2.00000 227 -1.7450 2.00000 228 -1.7109 2.00000 229 -1.6303 2.00000 230 -1.6168 2.00000 231 -1.6014 2.00000 232 -1.5883 2.00000 233 -1.5666 2.00000 234 -1.5389 2.00000 235 -1.4455 2.00000 236 -1.4408 2.00000 237 -1.4228 2.00000 238 -1.3726 2.00000 239 -1.3635 2.00000 240 -1.3270 2.00000 241 -1.3113 2.00000 242 -1.2981 2.00000 243 -1.2740 2.00000 244 -1.2717 2.00000 245 -1.2621 2.00000 246 -1.2218 2.00000 247 -1.2147 2.00000 248 -1.1990 2.00000 249 -1.1404 2.00000 250 -1.1228 2.00000 251 -1.0916 2.00000 252 -1.0702 2.00000 253 -1.0676 2.00000 254 -1.0576 2.00000 255 -1.0351 2.00000 256 -0.9992 2.00000 257 -0.9961 2.00000 258 -0.9791 2.00000 259 -0.9680 2.00000 260 -0.9655 2.00000 261 -0.9006 2.00000 262 -0.8965 2.00000 263 -0.8961 2.00000 264 -0.8942 2.00000 265 -0.8397 2.00000 266 -0.8297 2.00000 267 -0.7877 2.00000 268 -0.7392 2.00000 269 -0.7321 2.00000 270 -0.6716 2.00000 271 -0.6713 2.00000 272 -0.6471 2.00000 273 -0.6273 2.00000 274 -0.6172 2.00000 275 -0.5824 2.00000 276 -0.5583 2.00000 277 -0.4797 2.00000 278 -0.4678 2.00000 279 -0.3774 2.00000 280 -0.3318 2.00000 281 5.1994 0.00000 282 5.4486 0.00000 283 6.1959 0.00000 284 6.2278 0.00000 285 6.3147 0.00000 286 6.3351 0.00000 287 6.6823 0.00000 288 6.6883 0.00000 289 6.8118 0.00000 290 6.8307 0.00000 291 7.0347 0.00000 292 7.0972 0.00000 293 7.1525 0.00000 294 7.1767 0.00000 295 7.1894 0.00000 296 7.2784 0.00000 297 7.3010 0.00000 298 7.4003 0.00000 299 7.5187 0.00000 300 7.6046 0.00000 301 7.6222 0.00000 302 7.6396 0.00000 303 7.6873 0.00000 304 7.7328 0.00000 305 7.7750 0.00000 306 7.8672 0.00000 307 7.8858 0.00000 308 7.9353 0.00000 309 7.9383 0.00000 310 7.9878 0.00000 311 8.0048 0.00000 312 8.0531 0.00000 313 8.0617 0.00000 314 8.0808 0.00000 315 8.0994 0.00000 316 8.1130 0.00000 317 8.1896 0.00000 318 8.1896 0.00000 319 8.2425 0.00000 320 8.2600 0.00000 321 8.2668 0.00000 322 8.2961 0.00000 323 8.3232 0.00000 324 8.3519 0.00000 325 8.4632 0.00000 326 8.4785 0.00000 327 8.5406 0.00000 328 8.5517 0.00000 329 8.5654 0.00000 330 8.5978 0.00000 331 8.6449 0.00000 332 8.6886 0.00000 333 8.7184 0.00000 334 8.7416 0.00000 335 8.7500 0.00000 336 8.7517 0.00000 337 8.8308 0.00000 338 8.8789 0.00000 339 8.9243 0.00000 340 8.9425 0.00000 341 8.9837 0.00000 342 8.9909 0.00000 343 8.9988 0.00000 344 9.0162 0.00000 345 9.0169 0.00000 346 9.1151 0.00000 347 9.1381 0.00000 348 9.1616 0.00000 349 9.1670 0.00000 350 9.1803 0.00000 351 9.2171 0.00000 352 9.2657 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1055 2.00000 2 -28.1055 2.00000 3 -27.6121 2.00000 4 -27.6121 2.00000 5 -27.5538 2.00000 6 -27.5538 2.00000 7 -27.5472 2.00000 8 -27.5472 2.00000 9 -23.5737 2.00000 10 -23.5653 2.00000 11 -23.5007 2.00000 12 -23.4954 2.00000 13 -23.0463 2.00000 14 -23.0401 2.00000 15 -22.9879 2.00000 16 -22.9846 2.00000 17 -19.9439 2.00000 18 -19.9336 2.00000 19 -19.8566 2.00000 20 -19.8510 2.00000 21 -19.7989 2.00000 22 -19.7973 2.00000 23 -19.7707 2.00000 24 -19.7427 2.00000 25 -19.6766 2.00000 26 -19.6720 2.00000 27 -19.6376 2.00000 28 -19.6326 2.00000 29 -19.6285 2.00000 30 -19.6262 2.00000 31 -19.5881 2.00000 32 -19.5725 2.00000 33 -19.5551 2.00000 34 -19.5532 2.00000 35 -19.5432 2.00000 36 -19.4757 2.00000 37 -19.3677 2.00000 38 -19.3541 2.00000 39 -19.3330 2.00000 40 -19.3139 2.00000 41 -19.3130 2.00000 42 -19.3074 2.00000 43 -19.2528 2.00000 44 -19.2468 2.00000 45 -19.2465 2.00000 46 -19.2104 2.00000 47 -19.2050 2.00000 48 -19.1741 2.00000 49 -19.1478 2.00000 50 -19.1363 2.00000 51 -18.9142 2.00000 52 -18.8700 2.00000 53 -18.8505 2.00000 54 -18.8300 2.00000 55 -18.8196 2.00000 56 -18.8054 2.00000 57 -18.7808 2.00000 58 -18.7794 2.00000 59 -18.7367 2.00000 60 -18.7270 2.00000 61 -18.6852 2.00000 62 -18.6717 2.00000 63 -13.4928 2.00000 64 -13.4918 2.00000 65 -13.0910 2.00000 66 -13.0879 2.00000 67 -12.9050 2.00000 68 -12.9045 2.00000 69 -12.7634 2.00000 70 -12.7632 2.00000 71 -11.6258 2.00000 72 -11.6254 2.00000 73 -11.6051 2.00000 74 -11.6042 2.00000 75 -11.5709 2.00000 76 -11.5707 2.00000 77 -11.1691 2.00000 78 -11.1689 2.00000 79 -11.1456 2.00000 80 -11.1452 2.00000 81 -11.1251 2.00000 82 -11.1243 2.00000 83 -11.1198 2.00000 84 -11.1185 2.00000 85 -11.0945 2.00000 86 -11.0944 2.00000 87 -11.0745 2.00000 88 -11.0742 2.00000 89 -11.0473 2.00000 90 -11.0472 2.00000 91 -11.0459 2.00000 92 -11.0458 2.00000 93 -11.0340 2.00000 94 -11.0338 2.00000 95 -9.5566 2.00000 96 -9.3650 2.00000 97 -9.3193 2.00000 98 -9.1401 2.00000 99 -9.0068 2.00000 100 -8.8235 2.00000 101 -8.8086 2.00000 102 -8.6592 2.00000 103 -8.0244 2.00000 104 -8.0168 2.00000 105 -7.8086 2.00000 106 -7.7820 2.00000 107 -7.7618 2.00000 108 -7.7303 2.00000 109 -7.6879 2.00000 110 -7.6367 2.00000 111 -7.6289 2.00000 112 -7.5647 2.00000 113 -7.5217 2.00000 114 -7.5132 2.00000 115 -7.4634 2.00000 116 -7.4150 2.00000 117 -7.4128 2.00000 118 -7.3883 2.00000 119 -7.3368 2.00000 120 -7.3241 2.00000 121 -7.2735 2.00000 122 -7.2430 2.00000 123 -7.1367 2.00000 124 -7.1194 2.00000 125 -7.0751 2.00000 126 -6.9445 2.00000 127 -6.9354 2.00000 128 -6.9271 2.00000 129 -6.8163 2.00000 130 -6.7434 2.00000 131 -6.7033 2.00000 132 -6.6669 2.00000 133 -6.6345 2.00000 134 -6.5862 2.00000 135 -6.5796 2.00000 136 -6.5127 2.00000 137 -6.4274 2.00000 138 -6.3074 2.00000 139 -6.3002 2.00000 140 -6.2555 2.00000 141 -6.2475 2.00000 142 -6.1613 2.00000 143 -6.1571 2.00000 144 -6.0793 2.00000 145 -5.9126 2.00000 146 -5.8950 2.00000 147 -5.7101 2.00000 148 -5.6931 2.00000 149 -5.4091 2.00000 150 -5.3809 2.00000 151 -5.2353 2.00000 152 -5.2122 2.00000 153 -5.0274 2.00000 154 -5.0178 2.00000 155 -4.8617 2.00000 156 -4.8245 2.00000 157 -4.7650 2.00000 158 -4.7242 2.00000 159 -4.7230 2.00000 160 -4.6723 2.00000 161 -4.6123 2.00000 162 -4.5869 2.00000 163 -4.4950 2.00000 164 -4.4815 2.00000 165 -4.3279 2.00000 166 -4.2914 2.00000 167 -4.2483 2.00000 168 -4.2000 2.00000 169 -3.9013 2.00000 170 -3.8645 2.00000 171 -3.8140 2.00000 172 -3.7636 2.00000 173 -3.6709 2.00000 174 -3.6695 2.00000 175 -3.5949 2.00000 176 -3.5549 2.00000 177 -3.4075 2.00000 178 -3.4017 2.00000 179 -3.3378 2.00000 180 -3.3328 2.00000 181 -3.3078 2.00000 182 -3.2768 2.00000 183 -3.2584 2.00000 184 -3.2324 2.00000 185 -3.2289 2.00000 186 -3.1838 2.00000 187 -3.1735 2.00000 188 -3.1524 2.00000 189 -3.1291 2.00000 190 -3.1290 2.00000 191 -3.0881 2.00000 192 -3.0363 2.00000 193 -3.0294 2.00000 194 -3.0151 2.00000 195 -2.8921 2.00000 196 -2.8517 2.00000 197 -2.8349 2.00000 198 -2.8339 2.00000 199 -2.7996 2.00000 200 -2.7902 2.00000 201 -2.7331 2.00000 202 -2.7298 2.00000 203 -2.5805 2.00000 204 -2.5783 2.00000 205 -2.5656 2.00000 206 -2.5577 2.00000 207 -2.4871 2.00000 208 -2.4825 2.00000 209 -2.3483 2.00000 210 -2.3136 2.00000 211 -2.3055 2.00000 212 -2.2972 2.00000 213 -2.2706 2.00000 214 -2.2425 2.00000 215 -2.2330 2.00000 216 -2.2316 2.00000 217 -2.1797 2.00000 218 -2.1126 2.00000 219 -2.0005 2.00000 220 -1.9428 2.00000 221 -1.8730 2.00000 222 -1.8557 2.00000 223 -1.8394 2.00000 224 -1.8158 2.00000 225 -1.7894 2.00000 226 -1.7550 2.00000 227 -1.7478 2.00000 228 -1.7290 2.00000 229 -1.6345 2.00000 230 -1.6269 2.00000 231 -1.5999 2.00000 232 -1.5836 2.00000 233 -1.5360 2.00000 234 -1.5305 2.00000 235 -1.4616 2.00000 236 -1.4305 2.00000 237 -1.4180 2.00000 238 -1.3817 2.00000 239 -1.3558 2.00000 240 -1.3282 2.00000 241 -1.3264 2.00000 242 -1.2846 2.00000 243 -1.2716 2.00000 244 -1.2675 2.00000 245 -1.2612 2.00000 246 -1.2363 2.00000 247 -1.2059 2.00000 248 -1.1847 2.00000 249 -1.1796 2.00000 250 -1.1087 2.00000 251 -1.0990 2.00000 252 -1.0932 2.00000 253 -1.0489 2.00000 254 -1.0479 2.00000 255 -1.0411 2.00000 256 -1.0113 2.00000 257 -0.9946 2.00000 258 -0.9660 2.00000 259 -0.9603 2.00000 260 -0.9481 2.00000 261 -0.9177 2.00000 262 -0.9098 2.00000 263 -0.8982 2.00000 264 -0.8898 2.00000 265 -0.8157 2.00000 266 -0.8149 2.00000 267 -0.7887 2.00000 268 -0.7342 2.00000 269 -0.7271 2.00000 270 -0.6747 2.00000 271 -0.6701 2.00000 272 -0.6496 2.00000 273 -0.6395 2.00000 274 -0.6270 2.00000 275 -0.5770 2.00000 276 -0.5700 2.00000 277 -0.5267 2.00000 278 -0.3973 2.00000 279 -0.3815 2.00000 280 -0.3599 2.00000 281 5.3935 0.00000 282 5.6445 0.00000 283 5.7519 0.00000 284 5.8876 0.00000 285 6.4197 0.00000 286 6.4495 0.00000 287 6.5809 0.00000 288 6.6460 0.00000 289 6.8551 0.00000 290 6.9070 0.00000 291 7.0588 0.00000 292 7.1254 0.00000 293 7.1823 0.00000 294 7.2116 0.00000 295 7.2403 0.00000 296 7.3808 0.00000 297 7.4138 0.00000 298 7.4721 0.00000 299 7.5010 0.00000 300 7.5788 0.00000 301 7.5960 0.00000 302 7.6523 0.00000 303 7.7006 0.00000 304 7.7672 0.00000 305 7.8336 0.00000 306 7.8434 0.00000 307 7.8634 0.00000 308 7.8785 0.00000 309 7.9342 0.00000 310 7.9490 0.00000 311 7.9592 0.00000 312 7.9736 0.00000 313 8.0515 0.00000 314 8.0703 0.00000 315 8.1031 0.00000 316 8.1097 0.00000 317 8.1372 0.00000 318 8.1414 0.00000 319 8.2450 0.00000 320 8.2672 0.00000 321 8.3389 0.00000 322 8.3545 0.00000 323 8.3791 0.00000 324 8.3810 0.00000 325 8.4015 0.00000 326 8.4617 0.00000 327 8.4986 0.00000 328 8.5275 0.00000 329 8.5768 0.00000 330 8.5901 0.00000 331 8.6124 0.00000 332 8.6246 0.00000 333 8.6733 0.00000 334 8.7273 0.00000 335 8.7406 0.00000 336 8.7621 0.00000 337 8.8264 0.00000 338 8.8507 0.00000 339 8.9219 0.00000 340 8.9378 0.00000 341 8.9582 0.00000 342 8.9958 0.00000 343 9.0112 0.00000 344 9.0256 0.00000 345 9.0700 0.00000 346 9.1013 0.00000 347 9.1252 0.00000 348 9.1316 0.00000 349 9.2147 0.00000 350 9.2198 0.00000 351 9.2223 0.00000 352 9.2810 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1055 2.00000 2 -28.1055 2.00000 3 -27.6122 2.00000 4 -27.6120 2.00000 5 -27.5538 2.00000 6 -27.5537 2.00000 7 -27.5472 2.00000 8 -27.5472 2.00000 9 -23.5729 2.00000 10 -23.5661 2.00000 11 -23.5015 2.00000 12 -23.4946 2.00000 13 -23.0469 2.00000 14 -23.0394 2.00000 15 -22.9874 2.00000 16 -22.9852 2.00000 17 -19.9495 2.00000 18 -19.9266 2.00000 19 -19.8565 2.00000 20 -19.8508 2.00000 21 -19.8041 2.00000 22 -19.7939 2.00000 23 -19.7648 2.00000 24 -19.7499 2.00000 25 -19.6779 2.00000 26 -19.6662 2.00000 27 -19.6419 2.00000 28 -19.6346 2.00000 29 -19.6287 2.00000 30 -19.6258 2.00000 31 -19.5856 2.00000 32 -19.5711 2.00000 33 -19.5540 2.00000 34 -19.5532 2.00000 35 -19.5463 2.00000 36 -19.4755 2.00000 37 -19.3651 2.00000 38 -19.3553 2.00000 39 -19.3329 2.00000 40 -19.3192 2.00000 41 -19.3114 2.00000 42 -19.3042 2.00000 43 -19.2508 2.00000 44 -19.2500 2.00000 45 -19.2424 2.00000 46 -19.2184 2.00000 47 -19.2053 2.00000 48 -19.1675 2.00000 49 -19.1459 2.00000 50 -19.1401 2.00000 51 -18.9136 2.00000 52 -18.8710 2.00000 53 -18.8506 2.00000 54 -18.8306 2.00000 55 -18.8197 2.00000 56 -18.8047 2.00000 57 -18.7803 2.00000 58 -18.7795 2.00000 59 -18.7366 2.00000 60 -18.7271 2.00000 61 -18.6856 2.00000 62 -18.6716 2.00000 63 -13.4935 2.00000 64 -13.4912 2.00000 65 -13.0909 2.00000 66 -13.0879 2.00000 67 -12.9059 2.00000 68 -12.9035 2.00000 69 -12.7656 2.00000 70 -12.7610 2.00000 71 -11.6261 2.00000 72 -11.6254 2.00000 73 -11.6063 2.00000 74 -11.6029 2.00000 75 -11.5710 2.00000 76 -11.5706 2.00000 77 -11.1720 2.00000 78 -11.1648 2.00000 79 -11.1491 2.00000 80 -11.1407 2.00000 81 -11.1283 2.00000 82 -11.1277 2.00000 83 -11.1203 2.00000 84 -11.1120 2.00000 85 -11.0994 2.00000 86 -11.0929 2.00000 87 -11.0756 2.00000 88 -11.0723 2.00000 89 -11.0484 2.00000 90 -11.0484 2.00000 91 -11.0458 2.00000 92 -11.0437 2.00000 93 -11.0345 2.00000 94 -11.0332 2.00000 95 -9.5529 2.00000 96 -9.3691 2.00000 97 -9.3192 2.00000 98 -9.1414 2.00000 99 -8.9999 2.00000 100 -8.8249 2.00000 101 -8.8177 2.00000 102 -8.6544 2.00000 103 -8.0385 2.00000 104 -7.9851 2.00000 105 -7.8115 2.00000 106 -7.8098 2.00000 107 -7.7563 2.00000 108 -7.7226 2.00000 109 -7.6873 2.00000 110 -7.6696 2.00000 111 -7.5883 2.00000 112 -7.5499 2.00000 113 -7.5284 2.00000 114 -7.5003 2.00000 115 -7.4579 2.00000 116 -7.4334 2.00000 117 -7.4241 2.00000 118 -7.3965 2.00000 119 -7.3554 2.00000 120 -7.3208 2.00000 121 -7.2811 2.00000 122 -7.2062 2.00000 123 -7.1562 2.00000 124 -7.1282 2.00000 125 -7.0475 2.00000 126 -6.9391 2.00000 127 -6.9361 2.00000 128 -6.9240 2.00000 129 -6.8348 2.00000 130 -6.7491 2.00000 131 -6.6992 2.00000 132 -6.6712 2.00000 133 -6.6539 2.00000 134 -6.5967 2.00000 135 -6.5556 2.00000 136 -6.5064 2.00000 137 -6.4178 2.00000 138 -6.3105 2.00000 139 -6.2924 2.00000 140 -6.2556 2.00000 141 -6.2479 2.00000 142 -6.1873 2.00000 143 -6.1375 2.00000 144 -6.0777 2.00000 145 -5.9297 2.00000 146 -5.8715 2.00000 147 -5.7198 2.00000 148 -5.6978 2.00000 149 -5.4193 2.00000 150 -5.3297 2.00000 151 -5.2712 2.00000 152 -5.2080 2.00000 153 -5.0551 2.00000 154 -5.0041 2.00000 155 -4.8974 2.00000 156 -4.7811 2.00000 157 -4.7380 2.00000 158 -4.7251 2.00000 159 -4.7044 2.00000 160 -4.6934 2.00000 161 -4.6176 2.00000 162 -4.5820 2.00000 163 -4.5463 2.00000 164 -4.4603 2.00000 165 -4.3191 2.00000 166 -4.3011 2.00000 167 -4.2489 2.00000 168 -4.2028 2.00000 169 -3.9041 2.00000 170 -3.8592 2.00000 171 -3.8211 2.00000 172 -3.7600 2.00000 173 -3.6827 2.00000 174 -3.6690 2.00000 175 -3.5515 2.00000 176 -3.5505 2.00000 177 -3.4274 2.00000 178 -3.4064 2.00000 179 -3.3355 2.00000 180 -3.3083 2.00000 181 -3.3053 2.00000 182 -3.2985 2.00000 183 -3.2715 2.00000 184 -3.2350 2.00000 185 -3.2147 2.00000 186 -3.1835 2.00000 187 -3.1556 2.00000 188 -3.1399 2.00000 189 -3.1261 2.00000 190 -3.1238 2.00000 191 -3.0785 2.00000 192 -3.0742 2.00000 193 -3.0568 2.00000 194 -3.0115 2.00000 195 -2.8929 2.00000 196 -2.8862 2.00000 197 -2.8334 2.00000 198 -2.7935 2.00000 199 -2.7840 2.00000 200 -2.7718 2.00000 201 -2.7363 2.00000 202 -2.7305 2.00000 203 -2.5948 2.00000 204 -2.5808 2.00000 205 -2.5636 2.00000 206 -2.5526 2.00000 207 -2.4755 2.00000 208 -2.4748 2.00000 209 -2.3924 2.00000 210 -2.3111 2.00000 211 -2.3033 2.00000 212 -2.2691 2.00000 213 -2.2636 2.00000 214 -2.2580 2.00000 215 -2.2550 2.00000 216 -2.2102 2.00000 217 -2.1623 2.00000 218 -2.1294 2.00000 219 -2.0086 2.00000 220 -1.9401 2.00000 221 -1.8762 2.00000 222 -1.8531 2.00000 223 -1.8451 2.00000 224 -1.8388 2.00000 225 -1.7839 2.00000 226 -1.7500 2.00000 227 -1.7463 2.00000 228 -1.7449 2.00000 229 -1.6296 2.00000 230 -1.6078 2.00000 231 -1.6017 2.00000 232 -1.5926 2.00000 233 -1.5412 2.00000 234 -1.5118 2.00000 235 -1.4407 2.00000 236 -1.4291 2.00000 237 -1.4167 2.00000 238 -1.3761 2.00000 239 -1.3753 2.00000 240 -1.3313 2.00000 241 -1.3247 2.00000 242 -1.3191 2.00000 243 -1.3115 2.00000 244 -1.2900 2.00000 245 -1.2443 2.00000 246 -1.2413 2.00000 247 -1.2130 2.00000 248 -1.1665 2.00000 249 -1.1416 2.00000 250 -1.1262 2.00000 251 -1.0787 2.00000 252 -1.0740 2.00000 253 -1.0653 2.00000 254 -1.0479 2.00000 255 -1.0088 2.00000 256 -0.9919 2.00000 257 -0.9777 2.00000 258 -0.9689 2.00000 259 -0.9597 2.00000 260 -0.9515 2.00000 261 -0.9432 2.00000 262 -0.9255 2.00000 263 -0.9059 2.00000 264 -0.8959 2.00000 265 -0.8216 2.00000 266 -0.7950 2.00000 267 -0.7852 2.00000 268 -0.7335 2.00000 269 -0.7137 2.00000 270 -0.6935 2.00000 271 -0.6708 2.00000 272 -0.6489 2.00000 273 -0.6441 2.00000 274 -0.6253 2.00000 275 -0.5851 2.00000 276 -0.5631 2.00000 277 -0.5204 2.00000 278 -0.4446 2.00000 279 -0.3704 2.00000 280 -0.3320 2.00000 281 5.4967 0.00000 282 5.6810 0.00000 283 5.8915 0.00000 284 5.8939 0.00000 285 6.1245 0.00000 286 6.1949 0.00000 287 6.3922 0.00000 288 6.7719 0.00000 289 6.9512 0.00000 290 6.9534 0.00000 291 7.1480 0.00000 292 7.1740 0.00000 293 7.2107 0.00000 294 7.2131 0.00000 295 7.3311 0.00000 296 7.3550 0.00000 297 7.4238 0.00000 298 7.4501 0.00000 299 7.5774 0.00000 300 7.5828 0.00000 301 7.6538 0.00000 302 7.6621 0.00000 303 7.7171 0.00000 304 7.7559 0.00000 305 7.7786 0.00000 306 7.8108 0.00000 307 7.8650 0.00000 308 7.8828 0.00000 309 7.9037 0.00000 310 7.9418 0.00000 311 7.9663 0.00000 312 8.0027 0.00000 313 8.0187 0.00000 314 8.0869 0.00000 315 8.1129 0.00000 316 8.1352 0.00000 317 8.1394 0.00000 318 8.1854 0.00000 319 8.1967 0.00000 320 8.2553 0.00000 321 8.2695 0.00000 322 8.2934 0.00000 323 8.3227 0.00000 324 8.3898 0.00000 325 8.4089 0.00000 326 8.4189 0.00000 327 8.5034 0.00000 328 8.5351 0.00000 329 8.5593 0.00000 330 8.6594 0.00000 331 8.6799 0.00000 332 8.6809 0.00000 333 8.7033 0.00000 334 8.7333 0.00000 335 8.7418 0.00000 336 8.8153 0.00000 337 8.8268 0.00000 338 8.8472 0.00000 339 8.8795 0.00000 340 8.9447 0.00000 341 8.9485 0.00000 342 8.9683 0.00000 343 8.9871 0.00000 344 9.0489 0.00000 345 9.0543 0.00000 346 9.0773 0.00000 347 9.1242 0.00000 348 9.1820 0.00000 349 9.2114 0.00000 350 9.2124 0.00000 351 9.2395 0.00000 352 9.2495 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.124 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.124 -2.143 -0.000 -0.001 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.757 0.000 -0.000 -16.511 0.000 -0.000 -0.001 -0.001 0.000 -16.759 0.001 0.000 -16.512 0.001 -0.001 -0.002 -0.000 0.001 -16.760 -0.000 0.001 -16.513 -0.000 -0.000 -16.511 0.000 -0.000 -16.260 0.000 -0.000 -0.001 -0.001 0.000 -16.512 0.001 0.000 -16.261 0.001 -0.001 -0.002 -0.000 0.001 -16.513 -0.000 0.001 -16.262 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.029 0.000 0.020 0.030 0.000 0.000 0.000 -0.001 0.001 -0.006 0.216 0.000 0.089 0.033 0.000 -0.077 -0.017 0.000 0.000 0.003 0.000 -0.001 0.000 0.000 3.331 0.000 0.000 -1.304 0.000 0.000 0.032 0.013 0.000 0.000 0.000 -0.019 0.089 0.000 3.300 0.023 0.000 -1.292 -0.013 0.000 0.000 0.035 -0.016 -0.010 -0.029 0.033 0.000 0.023 3.190 0.000 -0.013 -1.190 0.000 0.000 -0.023 -0.013 -0.001 0.000 0.000 -1.304 0.000 0.000 1.289 0.000 0.000 -0.025 -0.012 0.000 0.000 0.000 0.020 -0.077 0.000 -1.292 -0.013 0.000 1.292 0.004 0.000 0.000 -0.028 0.016 0.009 0.030 -0.017 0.000 -0.013 -1.190 0.000 0.004 1.199 0.000 0.000 0.018 0.012 0.003 0.000 0.000 0.032 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.013 0.000 0.000 -0.012 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.016 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.010 -0.001 0.000 0.009 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985488 Edisp (eV): -12.58511 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.36692 1156.36692 1156.36692 Ewald -5221.23269 -8173.48832 -7475.61904 -0.00000 -0.00000 434.08646 Hartree 5999.27775 3916.85649 4279.49220 -0.00001 -0.00002 296.72775 E(xc) -2509.81900 -2513.78518 -2511.98573 0.00014 0.00002 1.19947 Local -9063.15240 -4209.47437 -5124.65566 0.00173 0.00005 -704.29063 n-local -688.29089 -695.80037 -691.08437 -0.01513 0.00056 -1.12242 augment 157.48591 168.72421 158.07618 -0.00108 0.00013 -1.10892 Kinetic 10183.02504 10365.35041 10223.06811 0.06226 -0.00035 -25.77984 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.84112 -14.44236 -13.69608 -0.00000 0.00000 0.37682 ------------------------------------------------------------------------------------- Total -0.18049 0.30743 -0.03746 0.00000 0.00000 0.08869 in kB -0.19366 0.32986 -0.04019 0.00000 0.00000 0.09516 external pressure = 0.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.24 direct lattice vectors reciprocal lattice vectors 19.686739915 0.000000000 -0.084356184 0.050815175 -0.062365035 0.004565613 9.843369958 8.017312867 -0.042178092 0.000000000 0.124730071 0.000000000 -0.850353891 0.000000000 9.464421676 0.000452915 0.000000000 0.105699553 length of vectors 19.686920644 12.695314755 9.502545943 0.080575582 0.124730071 0.105700523 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.815E-06 0.562E+02 0.130E+03 0.528E-11 -.568E+02 0.692E+00 0.000E+00 0.540E+00 0.697E-02 -.190E-06 -.290E-03 0.131E+03 -.815E-06 -.562E+02 -.130E+03 -.261E-11 0.568E+02 -.692E+00 0.000E+00 -.540E+00 -.697E-02 0.190E-06 0.290E-03 -.134E+03 -.177E-05 0.525E+02 0.133E+03 0.272E-10 -.532E+02 0.110E+01 0.000E+00 0.524E+00 -.580E-02 0.106E-06 0.101E-02 0.134E+03 0.177E-05 -.525E+02 -.133E+03 0.252E-11 0.532E+02 -.110E+01 0.000E+00 -.524E+00 0.580E-02 -.106E-06 -.101E-02 -.332E+02 -.762E+02 -.648E+02 0.327E+02 0.756E+02 0.655E+02 0.441E+00 0.607E+00 -.570E+00 -.492E-03 -.141E-02 -.152E-02 0.332E+02 -.762E+02 0.648E+02 -.327E+02 0.756E+02 -.655E+02 -.441E+00 0.607E+00 0.570E+00 0.492E-03 -.141E-02 0.152E-02 0.332E+02 0.762E+02 0.648E+02 -.327E+02 -.756E+02 -.655E+02 -.441E+00 -.607E+00 0.570E+00 0.492E-03 0.141E-02 0.152E-02 -.332E+02 0.762E+02 -.648E+02 0.327E+02 -.756E+02 0.655E+02 0.441E+00 -.607E+00 -.570E+00 -.492E-03 0.141E-02 -.152E-02 -.762E-12 -.388E-14 -.202E-11 0.584E-12 -.156E-12 0.128E-12 -.757E-28 0.000E+00 0.000E+00 -.316E-12 -.189E-12 0.147E-12 0.921E-13 0.112E-12 0.233E-13 0.380E-11 -.774E-11 -.237E-11 -.117E-27 0.000E+00 0.000E+00 -.994E-12 0.324E-12 -.131E-11 -.592E-13 -.397E-13 -.128E-13 -.378E-12 0.231E-12 0.522E-12 -.726E-28 0.000E+00 0.000E+00 -.200E-12 -.139E-12 0.453E-12 -.437E-12 -.333E-12 0.190E-11 -.233E-12 -.259E-12 0.102E-11 -.161E-27 0.000E+00 0.000E+00 0.415E-12 -.153E-12 0.121E-11 -.195E+01 0.468E+01 0.768E+01 0.188E+01 -.460E+01 -.843E+01 0.794E-01 -.367E-01 0.733E+00 0.173E-03 -.105E-02 0.161E-03 0.195E+01 0.468E+01 -.768E+01 -.188E+01 -.460E+01 0.843E+01 -.794E-01 -.367E-01 -.733E+00 -.172E-03 -.105E-02 -.161E-03 0.195E+01 -.468E+01 -.768E+01 -.188E+01 0.460E+01 0.843E+01 -.794E-01 0.367E-01 -.733E+00 -.173E-03 0.105E-02 -.161E-03 -.195E+01 -.468E+01 0.768E+01 0.188E+01 0.460E+01 -.843E+01 0.794E-01 0.367E-01 0.733E+00 0.172E-03 0.105E-02 0.161E-03 -.639E+02 -.416E+01 -.105E+01 0.631E+02 0.270E+01 0.236E+01 0.894E+00 0.151E+01 -.135E+01 -.949E-03 -.250E-02 0.214E-04 0.639E+02 -.416E+01 0.105E+01 -.631E+02 0.270E+01 -.236E+01 -.894E+00 0.151E+01 0.135E+01 0.949E-03 -.250E-02 -.217E-04 0.639E+02 0.416E+01 0.105E+01 -.631E+02 -.270E+01 -.236E+01 -.894E+00 -.151E+01 0.135E+01 0.949E-03 0.250E-02 -.214E-04 -.639E+02 0.416E+01 -.105E+01 0.631E+02 -.270E+01 0.236E+01 0.894E+00 -.151E+01 -.135E+01 -.949E-03 0.250E-02 0.217E-04 0.390E+02 0.423E+01 0.780E+01 -.412E+02 -.411E+01 -.704E+01 0.207E+01 -.911E-01 -.773E+00 0.206E-02 -.327E-02 -.117E-02 -.390E+02 0.423E+01 -.780E+01 0.412E+02 -.411E+01 0.704E+01 -.207E+01 -.911E-01 0.773E+00 -.206E-02 -.327E-02 0.117E-02 -.390E+02 -.423E+01 -.780E+01 0.412E+02 0.411E+01 0.704E+01 -.207E+01 0.911E-01 0.773E+00 -.206E-02 0.327E-02 0.117E-02 0.390E+02 -.423E+01 0.780E+01 -.412E+02 0.411E+01 -.704E+01 0.207E+01 0.911E-01 -.773E+00 0.206E-02 0.327E-02 -.117E-02 0.282E+02 -.498E-05 -.588E+02 -.287E+02 -.355E-12 0.591E+02 0.477E+00 0.000E+00 -.275E+00 -.543E-02 0.250E-06 0.324E-02 -.282E+02 0.498E-05 0.588E+02 0.287E+02 0.403E-11 -.591E+02 -.477E+00 0.000E+00 0.275E+00 0.543E-02 -.250E-06 -.324E-02 0.178E+02 0.489E-06 0.821E+02 -.180E+02 -.281E-12 -.827E+02 0.189E+00 0.000E+00 0.624E+00 -.105E-01 0.413E-06 0.123E-02 -.178E+02 -.489E-06 -.821E+02 0.180E+02 0.216E-11 0.827E+02 -.189E+00 0.000E+00 -.624E+00 0.105E-01 -.413E-06 -.123E-02 0.225E+02 -.841E+02 0.311E+02 -.227E+02 0.843E+02 -.315E+02 0.240E+00 -.153E+00 0.383E+00 0.433E-02 -.417E-03 -.152E-03 -.225E+02 -.841E+02 -.311E+02 0.227E+02 0.843E+02 0.315E+02 -.240E+00 -.153E+00 -.383E+00 -.433E-02 -.417E-03 0.152E-03 -.225E+02 0.841E+02 -.311E+02 0.227E+02 -.843E+02 0.315E+02 -.240E+00 0.153E+00 -.383E+00 -.433E-02 0.417E-03 0.152E-03 0.225E+02 0.841E+02 0.311E+02 -.227E+02 -.843E+02 -.315E+02 0.240E+00 0.153E+00 0.383E+00 0.433E-02 0.417E-03 -.152E-03 0.323E+02 -.206E+03 0.100E+03 -.425E+02 0.241E+03 -.120E+03 0.102E+02 -.349E+02 0.197E+02 -.276E-02 0.545E-03 0.549E-04 -.323E+02 -.206E+03 -.100E+03 0.425E+02 0.241E+03 0.120E+03 -.102E+02 -.349E+02 -.197E+02 0.276E-02 0.545E-03 -.545E-04 -.323E+02 0.206E+03 -.100E+03 0.425E+02 -.241E+03 0.120E+03 -.102E+02 0.349E+02 -.197E+02 0.276E-02 -.545E-03 -.549E-04 0.323E+02 0.206E+03 0.100E+03 -.425E+02 -.241E+03 -.120E+03 0.102E+02 0.349E+02 0.197E+02 -.276E-02 -.545E-03 0.545E-04 -.394E+01 0.219E+03 0.125E+03 -.562E+01 -.254E+03 -.148E+03 0.958E+01 0.347E+02 0.225E+02 -.269E-02 -.305E-02 0.259E-02 0.394E+01 0.219E+03 -.125E+03 0.562E+01 -.254E+03 0.148E+03 -.958E+01 0.347E+02 -.225E+02 0.269E-02 -.305E-02 -.260E-02 0.394E+01 -.219E+03 -.125E+03 0.562E+01 0.254E+03 0.148E+03 -.958E+01 -.347E+02 -.225E+02 0.269E-02 0.305E-02 -.259E-02 -.394E+01 -.219E+03 0.125E+03 -.562E+01 0.254E+03 -.148E+03 0.958E+01 -.347E+02 0.225E+02 -.269E-02 0.305E-02 0.260E-02 0.286E+02 -.612E+01 -.250E+03 -.431E+02 0.617E+01 0.292E+03 0.145E+02 -.825E-01 -.421E+02 0.160E-02 -.405E-03 -.331E-02 -.286E+02 -.612E+01 0.250E+03 0.431E+02 0.617E+01 -.292E+03 -.145E+02 -.825E-01 0.421E+02 -.160E-02 -.406E-03 0.331E-02 -.286E+02 0.612E+01 0.250E+03 0.431E+02 -.617E+01 -.292E+03 -.145E+02 0.825E-01 0.421E+02 -.160E-02 0.405E-03 0.331E-02 0.286E+02 0.612E+01 -.250E+03 -.431E+02 -.617E+01 0.292E+03 0.145E+02 0.825E-01 -.421E+02 0.160E-02 0.406E-03 -.331E-02 -.191E+02 -.204E+03 0.112E+03 0.112E+02 0.238E+03 -.130E+03 0.793E+01 -.340E+02 0.181E+02 -.241E-03 -.541E-04 0.379E-03 0.191E+02 -.204E+03 -.112E+03 -.112E+02 0.238E+03 0.130E+03 -.793E+01 -.340E+02 -.181E+02 0.241E-03 -.537E-04 -.379E-03 0.191E+02 0.204E+03 -.112E+03 -.112E+02 -.238E+03 0.130E+03 -.793E+01 0.340E+02 -.181E+02 0.241E-03 0.541E-04 -.379E-03 -.191E+02 0.204E+03 0.112E+03 0.112E+02 -.238E+03 -.130E+03 0.793E+01 0.340E+02 0.181E+02 -.241E-03 0.537E-04 0.379E-03 0.253E+02 0.198E+03 0.109E+03 -.365E+02 -.232E+03 -.127E+03 0.112E+02 0.342E+02 0.182E+02 -.310E-02 -.536E-02 0.107E-02 -.253E+02 0.198E+03 -.109E+03 0.365E+02 -.232E+03 0.127E+03 -.112E+02 0.342E+02 -.182E+02 0.310E-02 -.536E-02 -.107E-02 -.253E+02 -.198E+03 -.109E+03 0.365E+02 0.232E+03 0.127E+03 -.112E+02 -.342E+02 -.182E+02 0.310E-02 0.536E-02 -.107E-02 0.253E+02 -.198E+03 0.109E+03 -.365E+02 0.232E+03 -.127E+03 0.112E+02 -.342E+02 0.182E+02 -.310E-02 0.536E-02 0.107E-02 0.379E+02 0.158E+01 -.212E+03 -.492E+02 0.394E+00 0.250E+03 0.113E+02 -.198E+01 -.379E+02 -.149E-02 -.227E-02 0.403E-02 -.379E+02 0.158E+01 0.212E+03 0.492E+02 0.394E+00 -.250E+03 -.113E+02 -.198E+01 0.379E+02 0.149E-02 -.227E-02 -.403E-02 -.379E+02 -.158E+01 0.212E+03 0.492E+02 -.394E+00 -.250E+03 -.113E+02 0.198E+01 0.379E+02 0.149E-02 0.227E-02 -.403E-02 0.379E+02 -.158E+01 -.212E+03 -.492E+02 -.394E+00 0.250E+03 0.113E+02 0.198E+01 -.379E+02 -.149E-02 0.227E-02 0.403E-02 -.252E+03 -.475E+02 -.827E+01 0.293E+03 0.536E+02 0.114E+02 -.408E+02 -.613E+01 -.318E+01 0.796E-03 -.181E-02 0.365E-03 0.252E+03 -.475E+02 0.827E+01 -.293E+03 0.536E+02 -.114E+02 0.408E+02 -.613E+01 0.318E+01 -.796E-03 -.181E-02 -.365E-03 0.252E+03 0.475E+02 0.827E+01 -.293E+03 -.536E+02 -.114E+02 0.408E+02 0.613E+01 0.318E+01 -.796E-03 0.181E-02 -.365E-03 -.252E+03 0.475E+02 -.827E+01 0.293E+03 -.536E+02 0.114E+02 -.408E+02 0.613E+01 -.318E+01 0.796E-03 0.181E-02 0.365E-03 -.265E+03 0.181E+02 0.319E+01 0.312E+03 -.189E+02 -.278E+01 -.466E+02 0.773E+00 -.423E+00 0.233E-02 -.174E-02 0.171E-02 0.265E+03 0.181E+02 -.319E+01 -.312E+03 -.189E+02 0.278E+01 0.466E+02 0.773E+00 0.423E+00 -.233E-02 -.174E-02 -.170E-02 0.265E+03 -.181E+02 -.319E+01 -.312E+03 0.189E+02 0.278E+01 0.466E+02 -.773E+00 0.423E+00 -.233E-02 0.174E-02 -.171E-02 -.265E+03 -.181E+02 0.319E+01 0.312E+03 0.189E+02 -.278E+01 -.466E+02 -.773E+00 -.423E+00 0.233E-02 0.174E-02 0.170E-02 0.255E+01 -.175E-06 -.116E+03 -.142E+02 0.199E-11 0.813E+02 0.117E+02 0.000E+00 0.344E+02 -.913E-02 0.306E-06 0.123E-02 -.255E+01 0.175E-06 0.116E+03 0.142E+02 -.879E-11 -.813E+02 -.117E+02 0.000E+00 -.344E+02 0.913E-02 -.306E-06 -.123E-02 0.408E+01 0.671E-05 -.119E+03 -.103E+02 -.123E-11 0.860E+02 0.619E+01 0.000E+00 0.326E+02 0.152E-02 0.358E-07 -.254E-02 -.408E+01 -.671E-05 0.119E+03 0.103E+02 -.903E-12 -.860E+02 -.619E+01 0.000E+00 -.326E+02 -.152E-02 -.358E-07 0.254E-02 0.211E+02 0.564E+02 0.107E+01 -.240E+02 -.244E+02 -.123E+02 0.297E+01 -.320E+02 0.112E+02 -.112E-02 -.221E-02 0.146E-03 -.211E+02 0.564E+02 -.107E+01 0.240E+02 -.244E+02 0.123E+02 -.297E+01 -.320E+02 -.112E+02 0.112E-02 -.221E-02 -.146E-03 -.211E+02 -.564E+02 -.107E+01 0.240E+02 0.244E+02 0.123E+02 -.297E+01 0.320E+02 -.112E+02 0.112E-02 0.221E-02 -.146E-03 0.211E+02 -.564E+02 0.107E+01 -.240E+02 0.244E+02 -.123E+02 0.297E+01 0.320E+02 0.112E+02 -.112E-02 0.221E-02 0.146E-03 0.159E+02 -.105E+03 0.159E+03 -.501E+02 0.974E+02 -.178E+03 0.342E+02 0.782E+01 0.193E+02 -.107E-02 -.462E-02 -.316E-02 -.159E+02 -.105E+03 -.159E+03 0.501E+02 0.974E+02 0.178E+03 -.342E+02 0.782E+01 -.193E+02 0.107E-02 -.462E-02 0.316E-02 -.159E+02 0.105E+03 -.159E+03 0.501E+02 -.974E+02 0.178E+03 -.342E+02 -.782E+01 -.193E+02 0.107E-02 0.462E-02 0.316E-02 0.159E+02 0.105E+03 0.159E+03 -.501E+02 -.974E+02 -.178E+03 0.342E+02 -.782E+01 0.193E+02 -.107E-02 0.462E-02 -.316E-02 0.223E+02 0.146E+03 0.249E+02 -.560E+02 -.138E+03 -.117E+02 0.338E+02 -.796E+01 -.133E+02 0.493E-02 -.164E-02 -.611E-02 -.223E+02 0.146E+03 -.249E+02 0.560E+02 -.138E+03 0.117E+02 -.338E+02 -.796E+01 0.133E+02 -.493E-02 -.164E-02 0.611E-02 -.223E+02 -.146E+03 -.249E+02 0.560E+02 0.138E+03 0.117E+02 -.338E+02 0.796E+01 0.133E+02 -.493E-02 0.164E-02 0.611E-02 0.223E+02 -.146E+03 0.249E+02 -.560E+02 0.138E+03 -.117E+02 0.338E+02 0.796E+01 -.133E+02 0.493E-02 0.164E-02 -.611E-02 -.188E+02 0.368E+02 -.286E+02 0.396E+02 -.148E+02 0.409E+02 -.208E+02 -.220E+02 -.124E+02 -.138E-02 -.316E-02 0.268E-02 0.188E+02 0.368E+02 0.286E+02 -.396E+02 -.148E+02 -.409E+02 0.208E+02 -.220E+02 0.124E+02 0.138E-02 -.316E-02 -.268E-02 0.188E+02 -.368E+02 0.286E+02 -.396E+02 0.148E+02 -.409E+02 0.208E+02 0.220E+02 0.124E+02 0.138E-02 0.316E-02 -.268E-02 -.188E+02 -.368E+02 -.286E+02 0.396E+02 0.148E+02 0.409E+02 -.208E+02 0.220E+02 -.124E+02 -.138E-02 0.316E-02 0.268E-02 0.299E+02 0.143E-04 -.523E+02 -.585E+02 0.115E-11 0.295E+02 0.286E+02 0.000E+00 0.228E+02 0.165E-02 -.899E-07 0.266E-02 -.299E+02 -.143E-04 0.523E+02 0.585E+02 0.110E-11 -.295E+02 -.286E+02 0.000E+00 -.228E+02 -.165E-02 0.899E-07 -.266E-02 -.694E+02 0.780E-07 -.417E+02 0.771E+02 0.123E-11 0.437E+02 -.777E+01 0.000E+00 -.199E+01 -.783E-03 0.503E-08 0.926E-04 0.694E+02 -.780E-07 0.417E+02 -.771E+02 -.124E-11 -.437E+02 0.777E+01 0.000E+00 0.199E+01 0.783E-03 -.503E-08 -.926E-04 0.383E+02 -.158E-05 -.869E+02 -.429E+02 0.301E-12 0.940E+02 0.464E+01 0.000E+00 -.709E+01 0.702E-04 0.334E-07 -.319E-03 -.383E+02 0.158E-05 0.869E+02 0.429E+02 -.832E-12 -.940E+02 -.464E+01 0.000E+00 0.709E+01 -.702E-04 -.334E-07 0.319E-03 -.551E+02 0.635E-05 -.380E+02 0.621E+02 -.277E-12 0.406E+02 -.698E+01 0.000E+00 -.248E+01 0.222E-03 0.960E-08 -.211E-03 0.551E+02 -.635E-05 0.380E+02 -.621E+02 0.221E-12 -.406E+02 0.698E+01 0.000E+00 0.248E+01 -.222E-03 -.960E-08 0.211E-03 0.455E+02 -.119E-06 -.928E+02 -.504E+02 -.134E-12 0.997E+02 0.490E+01 0.000E+00 -.687E+01 0.135E-03 0.165E-07 -.170E-03 -.455E+02 0.119E-06 0.928E+02 0.504E+02 -.316E-12 -.997E+02 -.490E+01 0.000E+00 0.687E+01 -.135E-03 -.165E-07 0.170E-03 -.357E+02 0.276E+02 -.487E+02 0.400E+02 -.296E+02 0.539E+02 -.434E+01 0.190E+01 -.515E+01 -.343E-03 -.184E-03 -.815E-04 0.357E+02 0.276E+02 0.487E+02 -.400E+02 -.296E+02 -.539E+02 0.434E+01 0.190E+01 0.515E+01 0.343E-03 -.184E-03 0.814E-04 0.357E+02 -.276E+02 0.487E+02 -.400E+02 0.296E+02 -.539E+02 0.434E+01 -.190E+01 0.515E+01 0.343E-03 0.184E-03 0.815E-04 -.357E+02 -.276E+02 -.487E+02 0.400E+02 0.296E+02 0.539E+02 -.434E+01 -.190E+01 -.515E+01 -.343E-03 0.184E-03 -.814E-04 0.426E+02 0.664E+02 0.175E+02 -.472E+02 -.725E+02 -.190E+02 0.454E+01 0.612E+01 0.159E+01 -.534E-03 -.510E-03 -.104E-03 -.426E+02 0.664E+02 -.175E+02 0.472E+02 -.725E+02 0.190E+02 -.454E+01 0.612E+01 -.159E+01 0.535E-03 -.510E-03 0.103E-03 -.426E+02 -.664E+02 -.175E+02 0.472E+02 0.725E+02 0.190E+02 -.454E+01 -.612E+01 -.159E+01 0.534E-03 0.510E-03 0.104E-03 0.426E+02 -.664E+02 0.175E+02 -.472E+02 0.725E+02 -.190E+02 0.454E+01 -.612E+01 0.159E+01 -.535E-03 0.510E-03 -.103E-03 -.630E+02 -.199E+02 0.450E+02 0.700E+02 0.197E+02 -.484E+02 -.701E+01 0.177E+00 0.336E+01 -.425E-03 -.511E-03 0.885E-04 0.630E+02 -.199E+02 -.450E+02 -.700E+02 0.197E+02 0.484E+02 0.701E+01 0.177E+00 -.336E+01 0.425E-03 -.511E-03 -.885E-04 0.630E+02 0.199E+02 -.450E+02 -.700E+02 -.197E+02 0.484E+02 0.701E+01 -.177E+00 -.336E+01 0.425E-03 0.511E-03 -.885E-04 -.630E+02 0.199E+02 0.450E+02 0.700E+02 -.197E+02 -.484E+02 -.701E+01 -.177E+00 0.336E+01 -.425E-03 0.511E-03 0.885E-04 -.168E+02 -.460E+02 -.232E+02 0.178E+02 0.496E+02 0.300E+02 -.100E+01 -.363E+01 -.690E+01 -.642E-04 -.473E-03 -.928E-04 0.168E+02 -.460E+02 0.232E+02 -.178E+02 0.496E+02 -.300E+02 0.100E+01 -.363E+01 0.690E+01 0.642E-04 -.473E-03 0.928E-04 0.168E+02 0.460E+02 0.232E+02 -.178E+02 -.496E+02 -.300E+02 0.100E+01 0.363E+01 0.690E+01 0.642E-04 0.473E-03 0.928E-04 -.168E+02 0.460E+02 -.232E+02 0.178E+02 -.496E+02 0.300E+02 -.100E+01 0.363E+01 -.690E+01 -.642E-04 0.473E-03 -.928E-04 -.335E+02 0.156E+02 0.589E+02 0.367E+02 -.130E+02 -.659E+02 -.314E+01 -.262E+01 0.698E+01 0.125E-03 -.617E-03 -.344E-03 0.335E+02 0.156E+02 -.589E+02 -.367E+02 -.130E+02 0.659E+02 0.314E+01 -.262E+01 -.698E+01 -.125E-03 -.617E-03 0.344E-03 0.335E+02 -.156E+02 -.589E+02 -.367E+02 0.130E+02 0.659E+02 0.314E+01 0.262E+01 -.698E+01 -.125E-03 0.617E-03 0.344E-03 -.335E+02 -.156E+02 0.589E+02 0.367E+02 0.130E+02 -.659E+02 -.314E+01 0.262E+01 0.698E+01 0.125E-03 0.617E-03 -.344E-03 -.440E+02 0.669E+02 -.133E+02 0.488E+02 -.728E+02 0.162E+02 -.475E+01 0.583E+01 -.301E+01 0.293E-03 -.127E-02 -.161E-03 0.440E+02 0.669E+02 0.133E+02 -.488E+02 -.728E+02 -.162E+02 0.475E+01 0.583E+01 0.301E+01 -.293E-03 -.127E-02 0.161E-03 0.440E+02 -.669E+02 0.133E+02 -.488E+02 0.728E+02 -.162E+02 0.475E+01 -.583E+01 0.301E+01 -.293E-03 0.127E-02 0.161E-03 -.440E+02 -.669E+02 -.133E+02 0.488E+02 0.728E+02 0.162E+02 -.475E+01 -.583E+01 -.301E+01 0.293E-03 0.127E-02 -.161E-03 -.883E+00 0.804E+02 -.496E+01 0.140E+01 -.881E+02 0.462E+01 -.539E+00 0.764E+01 0.339E+00 -.435E-03 -.616E-04 0.198E-03 0.883E+00 0.804E+02 0.496E+01 -.140E+01 -.881E+02 -.462E+01 0.539E+00 0.764E+01 -.339E+00 0.435E-03 -.616E-04 -.198E-03 0.883E+00 -.804E+02 0.496E+01 -.140E+01 0.881E+02 -.462E+01 0.539E+00 -.764E+01 -.339E+00 0.435E-03 0.616E-04 -.198E-03 -.883E+00 -.804E+02 -.496E+01 0.140E+01 0.881E+02 0.462E+01 -.539E+00 -.764E+01 0.339E+00 -.435E-03 0.616E-04 0.198E-03 0.427E+02 -.105E+02 0.221E+02 -.492E+02 0.122E+02 -.260E+02 0.644E+01 -.171E+01 0.397E+01 -.165E-03 -.458E-03 0.247E-03 -.427E+02 -.105E+02 -.221E+02 0.492E+02 0.122E+02 0.260E+02 -.644E+01 -.171E+01 -.397E+01 0.165E-03 -.458E-03 -.247E-03 -.427E+02 0.105E+02 -.221E+02 0.492E+02 -.122E+02 0.260E+02 -.644E+01 0.171E+01 -.397E+01 0.165E-03 0.458E-03 -.247E-03 0.427E+02 0.105E+02 0.221E+02 -.492E+02 -.122E+02 -.260E+02 0.644E+01 0.171E+01 0.397E+01 -.165E-03 0.458E-03 0.247E-03 -.591E+02 0.478E-05 0.177E+02 0.660E+02 0.733E-12 -.203E+02 -.693E+01 0.000E+00 0.262E+01 0.547E-03 -.440E-08 -.166E-04 0.591E+02 -.478E-05 -.177E+02 -.660E+02 -.236E-12 0.203E+02 0.693E+01 0.000E+00 -.262E+01 -.547E-03 0.441E-08 0.166E-04 0.127E+02 0.144E-05 -.803E+02 -.131E+02 0.468E-12 0.885E+02 0.372E+00 0.000E+00 -.812E+01 0.444E-03 -.166E-07 0.408E-04 -.127E+02 -.144E-05 0.803E+02 0.131E+02 0.725E-12 -.885E+02 -.372E+00 0.000E+00 0.812E+01 -.444E-03 0.166E-07 -.408E-04 ----------------------------------------------------------------------------------------------- -.117E-09 -.337E-10 0.145E-09 -.897E-12 0.211E-12 0.227E-12 -.178E-14 -.178E-14 -.711E-14 -.535E-11 -.254E-10 -.268E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35395 0.00000 3.86285 -0.004396 0.000000 -0.004515 5.48244 0.00000 5.51721 0.004396 0.000000 0.004515 2.97347 0.00000 8.97078 0.007807 0.000000 -0.029395 15.86292 0.00000 0.40928 -0.007807 0.000000 0.029395 22.81059 4.92988 7.86515 0.006752 -0.000818 -0.000868 15.71253 4.92988 1.43056 -0.006752 -0.000818 0.000868 5.86916 3.08744 1.47274 -0.006752 0.000818 0.000868 12.96722 3.08744 7.90733 0.006752 0.000818 -0.000868 9.41819 0.00000 4.69003 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.49651 4.00866 4.71112 -0.000000 0.000000 0.000000 14.33988 4.00866 4.66894 -0.000000 0.000000 0.000000 19.48634 3.99230 2.20586 0.014304 0.017144 0.008817 19.03679 3.99230 7.08985 -0.014304 0.017144 -0.008817 9.19342 4.02501 7.13203 -0.014304 -0.017144 -0.008817 9.64297 4.02501 2.24804 0.014304 -0.017144 0.008817 21.13555 5.30627 4.81562 0.019898 0.039423 -0.028903 17.38758 5.30627 4.48008 -0.019898 0.039423 0.028903 7.54421 2.71105 4.52226 -0.019898 -0.039423 0.028903 11.29218 2.71105 4.85780 0.019898 -0.039423 -0.028903 16.90305 2.73057 9.23771 -0.044705 0.021389 -0.013634 21.62007 2.73057 0.05799 0.044705 0.021389 0.013634 11.77670 5.28675 0.10017 0.044705 -0.021389 0.013634 7.05968 5.28675 9.27989 -0.044705 -0.021389 -0.013634 3.74970 0.00000 2.73061 0.002831 0.000000 -0.005483 15.08668 0.00000 6.64945 -0.002831 0.000000 0.005483 2.15589 0.00000 5.97033 0.004485 0.000000 -0.003660 16.68049 0.00000 3.40973 -0.004485 0.000000 0.003660 23.17832 6.24453 1.14237 0.001181 0.009463 0.002841 15.34480 6.24453 8.15334 -0.001181 0.009463 -0.002841 5.50143 1.77278 8.19552 -0.001181 -0.009463 -0.002841 13.33495 1.77278 1.18455 0.001181 -0.009463 0.002841 20.29125 3.84135 8.65431 0.006627 -0.019082 0.024788 18.23188 3.84135 0.64140 -0.006627 -0.019082 -0.024788 8.38851 4.17596 0.68358 -0.006627 0.019082 -0.024788 10.44788 4.17596 8.69649 0.006627 0.019082 0.024788 20.69349 4.17157 3.96338 -0.005670 -0.017276 -0.020097 17.82964 4.17157 5.33233 0.005670 -0.017276 0.020097 7.98627 3.84574 5.37451 0.005670 0.017276 0.020097 10.85012 3.84574 4.00555 -0.005670 0.017276 -0.020097 20.56884 5.17096 6.16776 -0.016037 -0.014126 0.036083 17.95429 5.17096 3.12795 0.016037 -0.014126 -0.036083 8.11092 2.84636 3.17013 0.016037 0.014126 -0.036083 10.72547 2.84636 6.20994 -0.016037 0.014126 0.036083 20.70285 6.59982 4.18682 -0.021696 0.022121 -0.013209 17.82028 6.59982 5.10889 0.021696 0.022121 0.013209 7.97691 1.41749 5.15107 0.021696 -0.022121 0.013209 10.85948 1.41749 4.22900 -0.021696 -0.022121 -0.013209 20.26018 1.43255 8.99322 0.008077 0.004566 -0.009417 18.26294 1.43255 0.30248 -0.008077 0.004566 0.009417 8.41957 6.58476 0.34466 -0.008077 -0.004566 0.009417 10.41681 6.58476 9.03540 0.008077 -0.004566 -0.009417 21.10576 2.96335 1.44932 0.008414 -0.012121 -0.041407 17.41737 2.96335 7.84639 -0.008414 -0.012121 0.041407 7.57400 5.05396 7.88857 -0.008414 0.012121 0.041407 11.26239 5.05396 1.49150 0.008414 0.012121 -0.041407 22.62162 5.35987 4.89656 0.025310 -0.017468 -0.000109 15.90151 5.35987 4.39914 -0.025310 -0.017468 0.000109 6.05814 2.65744 4.44132 -0.025310 0.017468 0.000109 12.77825 2.65744 4.93874 0.025310 0.017468 -0.000109 3.40748 2.69992 0.15118 -0.056503 0.011947 0.021289 15.42891 2.69992 9.22888 0.056503 0.011947 -0.021289 25.27228 5.31739 9.18670 0.056503 -0.011947 -0.021289 13.25085 5.31739 0.10901 -0.056503 -0.011947 0.021289 0.59802 0.00000 1.99910 0.022306 0.000000 0.028085 18.23837 0.00000 7.38097 -0.022306 0.000000 -0.028085 9.96904 0.00000 6.64392 0.027162 0.000000 0.009571 8.86735 0.00000 2.73614 -0.027162 0.000000 -0.009571 3.64110 2.74160 6.11574 -0.018213 -0.005458 -0.010790 15.19529 2.74160 3.26432 0.018213 -0.005458 0.010790 25.03866 5.27572 3.22215 0.018213 0.005458 0.010790 13.48447 5.27572 6.07356 -0.018213 0.005458 -0.010790 20.20484 5.82442 1.56723 -0.007076 0.013143 0.002477 18.31829 5.82442 7.72848 0.007076 0.013143 -0.002477 8.47492 2.19289 7.77065 0.007076 -0.013143 -0.002477 10.36147 2.19289 1.60941 -0.007076 -0.013143 0.002477 19.81266 2.38635 6.03407 -0.006674 0.007711 -0.009844 18.71046 2.38635 3.26164 0.006674 0.007711 0.009844 8.86709 5.63096 3.30381 0.006674 -0.007711 0.009844 9.96929 5.63096 6.07625 -0.006674 -0.007711 -0.009844 3.58222 3.00633 3.19591 -0.017221 -0.012165 -0.005992 15.25416 3.00633 6.18416 0.017221 -0.012165 0.005992 25.09753 5.01098 6.14198 0.017221 0.012165 0.005992 13.42559 5.01098 3.15373 -0.017221 0.012165 -0.005992 12.31881 0.00000 7.80497 -0.000033 0.000000 -0.008347 6.51757 0.00000 1.57509 0.000033 0.000000 0.008347 1.54570 0.00000 2.26162 -0.050545 0.000000 -0.007456 17.29069 0.00000 7.11845 0.050545 0.000000 0.007456 0.07923 0.00000 2.81935 -0.022122 0.000000 0.004752 18.75715 0.00000 6.56071 0.022122 0.000000 -0.004752 10.90406 0.00000 6.99354 0.005201 0.000000 0.015010 7.93233 0.00000 2.38652 -0.005201 0.000000 -0.015010 9.40976 0.00000 7.43851 -0.017389 0.000000 0.007831 9.42663 0.00000 1.94155 0.017389 0.000000 -0.007831 4.26008 2.44503 6.85315 0.007761 -0.001706 0.001881 14.57630 2.44503 2.52692 -0.007761 -0.001706 -0.001881 24.41967 5.57228 2.48474 -0.007761 0.001706 -0.001881 14.10345 5.57228 6.81097 0.007761 0.001706 0.001881 3.07688 1.95340 5.92282 -0.011946 0.010325 -0.000151 15.75951 1.95340 3.45724 0.011946 0.010325 0.000151 25.60288 6.06392 3.41506 0.011946 -0.010325 0.000151 12.92025 6.06392 5.88065 -0.011946 -0.010325 -0.000151 21.10822 5.80582 1.16215 -0.013750 -0.019795 -0.007059 17.41491 5.80582 8.13356 0.013750 -0.019795 0.007059 7.57154 2.21149 8.17574 0.013750 0.019795 0.007059 11.26485 2.21149 1.20432 -0.013750 0.019795 -0.007059 20.35309 6.27759 2.43285 0.012393 -0.016454 -0.020984 18.17004 6.27759 6.86286 -0.012393 -0.016454 0.020984 8.32667 1.73972 6.90504 -0.012393 0.016454 0.020984 10.50972 1.73972 2.47502 0.012393 0.016454 -0.020984 20.21461 2.69476 5.19068 0.014090 -0.006091 0.009545 18.30851 2.69476 4.10503 -0.014090 -0.006091 -0.009545 8.46514 5.32256 4.14721 -0.014090 0.006091 -0.009545 10.37124 5.32256 5.23286 0.014090 0.006091 0.009545 20.40455 1.68594 6.38420 0.007565 -0.022010 0.006441 18.11857 1.68594 2.91151 -0.007565 -0.022010 -0.006441 8.27520 6.33138 2.95368 -0.007565 0.022010 -0.006441 10.56118 6.33138 6.42638 0.007565 0.022010 0.006441 3.64435 2.01906 3.14648 0.010161 0.011131 0.011553 15.19204 2.01906 6.23358 -0.010161 0.011131 -0.011553 25.03541 5.99825 6.19141 -0.010161 -0.011131 -0.011553 13.48772 5.99825 3.10430 0.010161 -0.011131 0.011553 22.44309 3.21249 2.60187 0.003021 0.000836 0.011674 16.08003 3.21249 6.69384 -0.003021 0.000836 -0.011674 6.23666 4.80482 6.73602 -0.003021 -0.000836 -0.011674 12.59972 4.80482 2.64405 0.003021 -0.000836 0.011674 13.26027 0.00000 7.48384 -0.017954 0.000000 0.019970 5.57612 0.00000 1.89622 0.017954 0.000000 -0.019970 12.30525 0.00000 8.78594 -0.013376 0.000000 0.026007 6.53113 0.00000 0.59413 0.013376 0.000000 -0.026007 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3034399635 eV energy without entropy= -689.3034399635 energy(sigma->0) = -689.30343996 d Force = 0.4239351E-03[-0.687E-04, 0.917E-03] d Energy = 0.4960109E-03-0.721E-04 d Force = 0.5836660E+00[ 0.582E+00, 0.586E+00] d Ewald = 0.1204214E+01-0.621E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1561077E-02 (-0.8149598E-01) number of electron 560.0000054 magnetization augmentation part 35.1242690 magnetization free energy = -0.676716766126E+03 energy without entropy= -0.676716766126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1502364E-02 (-0.1863422E-02) number of electron 560.0000054 magnetization augmentation part 35.1276332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9449 0.9449 free energy = -0.676718268489E+03 energy without entropy= -0.676718268489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1346203E-03 (-0.4148108E-04) number of electron 560.0000054 magnetization augmentation part 35.1284870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 1.0570 1.8291 free energy = -0.676718133869E+03 energy without entropy= -0.676718133869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2648160E-04 (-0.2852596E-04) number of electron 560.0000054 magnetization augmentation part 35.1282297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4007 2.2304 0.9859 0.9859 free energy = -0.676718107387E+03 energy without entropy= -0.676718107387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.9295763E-06 (-0.4414050E-05) number of electron 560.0000054 magnetization augmentation part 35.1282297 magnetization free energy = -0.676718108317E+03 energy without entropy= -0.676718108317E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3872 2 -35.3872 3 -34.8662 4 -34.8662 5 -34.8142 6 -34.8142 7 -34.8142 8 -34.8142 9 -38.9942 10 -38.7499 11 -38.8965 12 -38.8965 13 -38.8581 14 -38.8581 15 -38.8581 16 -38.8581 17 -95.1111 18 -95.1111 19 -95.1111 20 -95.1111 21 -94.6147 22 -94.6147 23 -94.6147 24 -94.6147 25 -93.8099 26 -93.8099 27 -93.4971 28 -93.4971 29 -93.1320 30 -93.1320 31 -93.1320 32 -93.1320 33 -74.2180 34 -74.2180 35 -74.2180 36 -74.2180 37 -74.6706 38 -74.6706 39 -74.6706 40 -74.6706 41 -74.5549 42 -74.5549 43 -74.5549 44 -74.5549 45 -74.8034 46 -74.8034 47 -74.8034 48 -74.8034 49 -74.2407 50 -74.2407 51 -74.2407 52 -74.2407 53 -74.3121 54 -74.3121 55 -74.3121 56 -74.3121 57 -74.6897 58 -74.6897 59 -74.6897 60 -74.6897 61 -73.9654 62 -73.9654 63 -73.9654 64 -73.9654 65 -74.9795 66 -74.9795 67 -74.8085 68 -74.8085 69 -75.0638 70 -75.0638 71 -75.0638 72 -75.0638 73 -74.6563 74 -74.6563 75 -74.6563 76 -74.6563 77 -75.1213 78 -75.1212 79 -75.1213 80 -75.1212 81 -74.9347 82 -74.9347 83 -74.9347 84 -74.9347 85 -75.0458 86 -75.0458 87 -38.5116 88 -38.5116 89 -38.9438 90 -38.9438 91 -37.9751 92 -37.9751 93 -38.8564 94 -38.8564 95 -38.1372 96 -38.1371 97 -38.1372 98 -38.1371 99 -38.6330 100 -38.6331 101 -38.6330 102 -38.6331 103 -38.0248 104 -38.0247 105 -38.0248 106 -38.0247 107 -38.3050 108 -38.3050 109 -38.3050 110 -38.3050 111 -38.6797 112 -38.6797 113 -38.6797 114 -38.6797 115 -38.6758 116 -38.6758 117 -38.6758 118 -38.6758 119 -38.4350 120 -38.4350 121 -38.4350 122 -38.4350 123 -38.1759 124 -38.1759 125 -38.1759 126 -38.1759 127 -38.5091 128 -38.5091 129 -38.7216 130 -38.7216 E-fermi : -0.0600 XC(G=0): -8.6422 alpha+bet : -7.8907 Fermi energy: -0.0599641386 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1085 2.00000 2 -28.1085 2.00000 3 -27.6125 2.00000 4 -27.6123 2.00000 5 -27.5537 2.00000 6 -27.5535 2.00000 7 -27.5470 2.00000 8 -27.5469 2.00000 9 -23.5716 2.00000 10 -23.5617 2.00000 11 -23.4968 2.00000 12 -23.4932 2.00000 13 -23.0472 2.00000 14 -23.0421 2.00000 15 -22.9901 2.00000 16 -22.9857 2.00000 17 -19.9371 2.00000 18 -19.9172 2.00000 19 -19.8600 2.00000 20 -19.8473 2.00000 21 -19.7957 2.00000 22 -19.7928 2.00000 23 -19.7731 2.00000 24 -19.7365 2.00000 25 -19.6744 2.00000 26 -19.6714 2.00000 27 -19.6599 2.00000 28 -19.6352 2.00000 29 -19.6261 2.00000 30 -19.6196 2.00000 31 -19.5780 2.00000 32 -19.5751 2.00000 33 -19.5580 2.00000 34 -19.5546 2.00000 35 -19.5333 2.00000 36 -19.4923 2.00000 37 -19.3684 2.00000 38 -19.3514 2.00000 39 -19.3315 2.00000 40 -19.3139 2.00000 41 -19.3113 2.00000 42 -19.3053 2.00000 43 -19.2509 2.00000 44 -19.2431 2.00000 45 -19.2326 2.00000 46 -19.2248 2.00000 47 -19.1972 2.00000 48 -19.1935 2.00000 49 -19.1459 2.00000 50 -19.1322 2.00000 51 -18.9082 2.00000 52 -18.8649 2.00000 53 -18.8451 2.00000 54 -18.8248 2.00000 55 -18.8139 2.00000 56 -18.8015 2.00000 57 -18.7767 2.00000 58 -18.7759 2.00000 59 -18.7435 2.00000 60 -18.7331 2.00000 61 -18.6916 2.00000 62 -18.6766 2.00000 63 -13.4860 2.00000 64 -13.4849 2.00000 65 -13.1043 2.00000 66 -13.1021 2.00000 67 -12.9066 2.00000 68 -12.9035 2.00000 69 -12.7665 2.00000 70 -12.7640 2.00000 71 -11.6281 2.00000 72 -11.6277 2.00000 73 -11.6084 2.00000 74 -11.6061 2.00000 75 -11.5723 2.00000 76 -11.5721 2.00000 77 -11.1715 2.00000 78 -11.1638 2.00000 79 -11.1481 2.00000 80 -11.1409 2.00000 81 -11.1286 2.00000 82 -11.1277 2.00000 83 -11.1203 2.00000 84 -11.1094 2.00000 85 -11.0981 2.00000 86 -11.0934 2.00000 87 -11.0753 2.00000 88 -11.0721 2.00000 89 -11.0489 2.00000 90 -11.0460 2.00000 91 -11.0457 2.00000 92 -11.0441 2.00000 93 -11.0343 2.00000 94 -11.0331 2.00000 95 -9.5877 2.00000 96 -9.4025 2.00000 97 -9.3496 2.00000 98 -9.1755 2.00000 99 -8.9859 2.00000 100 -8.7498 2.00000 101 -8.7442 2.00000 102 -8.6229 2.00000 103 -8.0729 2.00000 104 -7.9933 2.00000 105 -7.7827 2.00000 106 -7.7697 2.00000 107 -7.7559 2.00000 108 -7.7451 2.00000 109 -7.6754 2.00000 110 -7.6611 2.00000 111 -7.5550 2.00000 112 -7.5494 2.00000 113 -7.5082 2.00000 114 -7.4941 2.00000 115 -7.4799 2.00000 116 -7.4551 2.00000 117 -7.4213 2.00000 118 -7.4137 2.00000 119 -7.3883 2.00000 120 -7.2751 2.00000 121 -7.2724 2.00000 122 -7.2383 2.00000 123 -7.1504 2.00000 124 -7.1242 2.00000 125 -7.0627 2.00000 126 -7.0124 2.00000 127 -6.9846 2.00000 128 -6.8379 2.00000 129 -6.8354 2.00000 130 -6.7266 2.00000 131 -6.6923 2.00000 132 -6.6762 2.00000 133 -6.6691 2.00000 134 -6.6134 2.00000 135 -6.5634 2.00000 136 -6.5524 2.00000 137 -6.4124 2.00000 138 -6.3536 2.00000 139 -6.2753 2.00000 140 -6.2582 2.00000 141 -6.2356 2.00000 142 -6.1182 2.00000 143 -6.1132 2.00000 144 -6.1052 2.00000 145 -5.9032 2.00000 146 -5.8938 2.00000 147 -5.7186 2.00000 148 -5.6813 2.00000 149 -5.4396 2.00000 150 -5.3905 2.00000 151 -5.2422 2.00000 152 -5.2130 2.00000 153 -5.0243 2.00000 154 -4.9445 2.00000 155 -4.9438 2.00000 156 -4.8066 2.00000 157 -4.7965 2.00000 158 -4.7544 2.00000 159 -4.6568 2.00000 160 -4.6418 2.00000 161 -4.6148 2.00000 162 -4.5542 2.00000 163 -4.5166 2.00000 164 -4.4821 2.00000 165 -4.3493 2.00000 166 -4.3425 2.00000 167 -4.1532 2.00000 168 -4.1331 2.00000 169 -3.9085 2.00000 170 -3.7986 2.00000 171 -3.7985 2.00000 172 -3.7765 2.00000 173 -3.7010 2.00000 174 -3.6759 2.00000 175 -3.6128 2.00000 176 -3.5686 2.00000 177 -3.4913 2.00000 178 -3.4593 2.00000 179 -3.4560 2.00000 180 -3.3924 2.00000 181 -3.3324 2.00000 182 -3.2853 2.00000 183 -3.2677 2.00000 184 -3.2433 2.00000 185 -3.2296 2.00000 186 -3.2292 2.00000 187 -3.1855 2.00000 188 -3.1677 2.00000 189 -3.1035 2.00000 190 -3.0972 2.00000 191 -3.0946 2.00000 192 -3.0191 2.00000 193 -2.9488 2.00000 194 -2.9479 2.00000 195 -2.8832 2.00000 196 -2.8526 2.00000 197 -2.8351 2.00000 198 -2.8133 2.00000 199 -2.7739 2.00000 200 -2.7405 2.00000 201 -2.7384 2.00000 202 -2.7108 2.00000 203 -2.5583 2.00000 204 -2.5154 2.00000 205 -2.5147 2.00000 206 -2.4849 2.00000 207 -2.4796 2.00000 208 -2.4688 2.00000 209 -2.3757 2.00000 210 -2.3421 2.00000 211 -2.3270 2.00000 212 -2.3190 2.00000 213 -2.2793 2.00000 214 -2.2550 2.00000 215 -2.2416 2.00000 216 -2.2049 2.00000 217 -2.1574 2.00000 218 -2.1203 2.00000 219 -2.0033 2.00000 220 -1.9647 2.00000 221 -1.9321 2.00000 222 -1.9072 2.00000 223 -1.8245 2.00000 224 -1.8241 2.00000 225 -1.7961 2.00000 226 -1.7930 2.00000 227 -1.7611 2.00000 228 -1.6615 2.00000 229 -1.6498 2.00000 230 -1.6454 2.00000 231 -1.6000 2.00000 232 -1.5812 2.00000 233 -1.5577 2.00000 234 -1.5524 2.00000 235 -1.4316 2.00000 236 -1.4205 2.00000 237 -1.3891 2.00000 238 -1.3724 2.00000 239 -1.3506 2.00000 240 -1.3443 2.00000 241 -1.3120 2.00000 242 -1.3084 2.00000 243 -1.2931 2.00000 244 -1.2845 2.00000 245 -1.2468 2.00000 246 -1.2267 2.00000 247 -1.2077 2.00000 248 -1.1915 2.00000 249 -1.1600 2.00000 250 -1.1436 2.00000 251 -1.1056 2.00000 252 -1.0731 2.00000 253 -1.0710 2.00000 254 -1.0601 2.00000 255 -1.0343 2.00000 256 -0.9878 2.00000 257 -0.9784 2.00000 258 -0.9403 2.00000 259 -0.9265 2.00000 260 -0.9110 2.00000 261 -0.8979 2.00000 262 -0.8885 2.00000 263 -0.8819 2.00000 264 -0.8806 2.00000 265 -0.8523 2.00000 266 -0.8398 2.00000 267 -0.7816 2.00000 268 -0.7388 2.00000 269 -0.7070 2.00000 270 -0.6665 2.00000 271 -0.6498 2.00000 272 -0.6378 2.00000 273 -0.6209 2.00000 274 -0.6158 2.00000 275 -0.5780 2.00000 276 -0.5576 2.00000 277 -0.4722 2.00000 278 -0.4718 2.00000 279 -0.3760 2.00000 280 -0.3367 2.00000 281 4.6530 0.00000 282 5.7810 0.00000 283 5.9300 0.00000 284 6.3819 0.00000 285 6.3936 0.00000 286 6.5442 0.00000 287 6.5502 0.00000 288 6.6775 0.00000 289 6.8373 0.00000 290 6.8885 0.00000 291 7.1031 0.00000 292 7.1411 0.00000 293 7.1831 0.00000 294 7.2347 0.00000 295 7.2740 0.00000 296 7.3299 0.00000 297 7.3523 0.00000 298 7.3965 0.00000 299 7.6502 0.00000 300 7.6949 0.00000 301 7.7236 0.00000 302 7.7325 0.00000 303 7.7384 0.00000 304 7.7773 0.00000 305 7.7885 0.00000 306 7.8521 0.00000 307 7.8766 0.00000 308 7.9027 0.00000 309 7.9076 0.00000 310 7.9471 0.00000 311 7.9673 0.00000 312 7.9712 0.00000 313 7.9999 0.00000 314 8.0401 0.00000 315 8.1036 0.00000 316 8.1053 0.00000 317 8.1178 0.00000 318 8.1801 0.00000 319 8.1917 0.00000 320 8.1922 0.00000 321 8.2426 0.00000 322 8.2790 0.00000 323 8.3095 0.00000 324 8.4202 0.00000 325 8.4313 0.00000 326 8.4348 0.00000 327 8.4370 0.00000 328 8.4374 0.00000 329 8.5347 0.00000 330 8.5422 0.00000 331 8.6293 0.00000 332 8.6405 0.00000 333 8.6471 0.00000 334 8.6957 0.00000 335 8.7115 0.00000 336 8.7726 0.00000 337 8.8142 0.00000 338 8.8350 0.00000 339 8.9062 0.00000 340 8.9210 0.00000 341 8.9227 0.00000 342 8.9528 0.00000 343 8.9958 0.00000 344 9.0251 0.00000 345 9.0377 0.00000 346 9.1034 0.00000 347 9.1210 0.00000 348 9.1317 0.00000 349 9.1663 0.00000 350 9.1970 0.00000 351 9.2086 0.00000 352 9.2409 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1085 2.00000 2 -28.1085 2.00000 3 -27.6124 2.00000 4 -27.6124 2.00000 5 -27.5536 2.00000 6 -27.5536 2.00000 7 -27.5470 2.00000 8 -27.5470 2.00000 9 -23.5709 2.00000 10 -23.5625 2.00000 11 -23.4976 2.00000 12 -23.4924 2.00000 13 -23.0477 2.00000 14 -23.0415 2.00000 15 -22.9895 2.00000 16 -22.9863 2.00000 17 -19.9324 2.00000 18 -19.9229 2.00000 19 -19.8578 2.00000 20 -19.8465 2.00000 21 -19.7954 2.00000 22 -19.7948 2.00000 23 -19.7716 2.00000 24 -19.7411 2.00000 25 -19.6726 2.00000 26 -19.6706 2.00000 27 -19.6577 2.00000 28 -19.6322 2.00000 29 -19.6308 2.00000 30 -19.6179 2.00000 31 -19.5827 2.00000 32 -19.5770 2.00000 33 -19.5558 2.00000 34 -19.5541 2.00000 35 -19.5326 2.00000 36 -19.4915 2.00000 37 -19.3676 2.00000 38 -19.3522 2.00000 39 -19.3313 2.00000 40 -19.3124 2.00000 41 -19.3116 2.00000 42 -19.3063 2.00000 43 -19.2468 2.00000 44 -19.2412 2.00000 45 -19.2402 2.00000 46 -19.2252 2.00000 47 -19.2011 2.00000 48 -19.1870 2.00000 49 -19.1428 2.00000 50 -19.1359 2.00000 51 -18.9081 2.00000 52 -18.8654 2.00000 53 -18.8451 2.00000 54 -18.8254 2.00000 55 -18.8139 2.00000 56 -18.8007 2.00000 57 -18.7767 2.00000 58 -18.7752 2.00000 59 -18.7438 2.00000 60 -18.7331 2.00000 61 -18.6920 2.00000 62 -18.6765 2.00000 63 -13.4857 2.00000 64 -13.4852 2.00000 65 -13.1045 2.00000 66 -13.1017 2.00000 67 -12.9053 2.00000 68 -12.9048 2.00000 69 -12.7654 2.00000 70 -12.7649 2.00000 71 -11.6283 2.00000 72 -11.6278 2.00000 73 -11.6077 2.00000 74 -11.6068 2.00000 75 -11.5722 2.00000 76 -11.5721 2.00000 77 -11.1684 2.00000 78 -11.1681 2.00000 79 -11.1456 2.00000 80 -11.1453 2.00000 81 -11.1248 2.00000 82 -11.1240 2.00000 83 -11.1190 2.00000 84 -11.1179 2.00000 85 -11.0944 2.00000 86 -11.0942 2.00000 87 -11.0739 2.00000 88 -11.0739 2.00000 89 -11.0481 2.00000 90 -11.0478 2.00000 91 -11.0449 2.00000 92 -11.0448 2.00000 93 -11.0336 2.00000 94 -11.0335 2.00000 95 -9.5815 2.00000 96 -9.4124 2.00000 97 -9.3448 2.00000 98 -9.1887 2.00000 99 -8.9479 2.00000 100 -8.7938 2.00000 101 -8.7352 2.00000 102 -8.6157 2.00000 103 -8.0451 2.00000 104 -8.0229 2.00000 105 -7.7931 2.00000 106 -7.7769 2.00000 107 -7.7376 2.00000 108 -7.7222 2.00000 109 -7.6879 2.00000 110 -7.6261 2.00000 111 -7.6063 2.00000 112 -7.5412 2.00000 113 -7.5272 2.00000 114 -7.5182 2.00000 115 -7.4649 2.00000 116 -7.4249 2.00000 117 -7.4075 2.00000 118 -7.4032 2.00000 119 -7.3769 2.00000 120 -7.3211 2.00000 121 -7.2590 2.00000 122 -7.2081 2.00000 123 -7.1666 2.00000 124 -7.1392 2.00000 125 -7.0465 2.00000 126 -7.0133 2.00000 127 -6.9683 2.00000 128 -6.9602 2.00000 129 -6.7866 2.00000 130 -6.7209 2.00000 131 -6.6779 2.00000 132 -6.6691 2.00000 133 -6.6464 2.00000 134 -6.6071 2.00000 135 -6.5615 2.00000 136 -6.5494 2.00000 137 -6.4369 2.00000 138 -6.3451 2.00000 139 -6.2824 2.00000 140 -6.2502 2.00000 141 -6.2464 2.00000 142 -6.1221 2.00000 143 -6.1090 2.00000 144 -6.1055 2.00000 145 -5.9114 2.00000 146 -5.8862 2.00000 147 -5.7108 2.00000 148 -5.6879 2.00000 149 -5.4219 2.00000 150 -5.4015 2.00000 151 -5.2678 2.00000 152 -5.2112 2.00000 153 -5.0027 2.00000 154 -4.9813 2.00000 155 -4.8664 2.00000 156 -4.8240 2.00000 157 -4.7566 2.00000 158 -4.7300 2.00000 159 -4.7142 2.00000 160 -4.6573 2.00000 161 -4.6344 2.00000 162 -4.5516 2.00000 163 -4.4941 2.00000 164 -4.4904 2.00000 165 -4.3613 2.00000 166 -4.3481 2.00000 167 -4.1603 2.00000 168 -4.1287 2.00000 169 -3.9223 2.00000 170 -3.8087 2.00000 171 -3.7888 2.00000 172 -3.7617 2.00000 173 -3.6941 2.00000 174 -3.6821 2.00000 175 -3.6175 2.00000 176 -3.5898 2.00000 177 -3.4774 2.00000 178 -3.4726 2.00000 179 -3.4541 2.00000 180 -3.4080 2.00000 181 -3.3286 2.00000 182 -3.2886 2.00000 183 -3.2609 2.00000 184 -3.2465 2.00000 185 -3.1987 2.00000 186 -3.1976 2.00000 187 -3.1742 2.00000 188 -3.1506 2.00000 189 -3.1461 2.00000 190 -3.1031 2.00000 191 -3.0791 2.00000 192 -3.0127 2.00000 193 -2.9610 2.00000 194 -2.9412 2.00000 195 -2.9282 2.00000 196 -2.8567 2.00000 197 -2.8369 2.00000 198 -2.7840 2.00000 199 -2.7531 2.00000 200 -2.7505 2.00000 201 -2.7471 2.00000 202 -2.6944 2.00000 203 -2.5287 2.00000 204 -2.5179 2.00000 205 -2.5119 2.00000 206 -2.4997 2.00000 207 -2.4790 2.00000 208 -2.4778 2.00000 209 -2.3872 2.00000 210 -2.3444 2.00000 211 -2.3209 2.00000 212 -2.3155 2.00000 213 -2.2733 2.00000 214 -2.2502 2.00000 215 -2.2453 2.00000 216 -2.2118 2.00000 217 -2.1491 2.00000 218 -2.1294 2.00000 219 -1.9912 2.00000 220 -1.9665 2.00000 221 -1.9564 2.00000 222 -1.9345 2.00000 223 -1.8399 2.00000 224 -1.8216 2.00000 225 -1.7892 2.00000 226 -1.7710 2.00000 227 -1.7284 2.00000 228 -1.6783 2.00000 229 -1.6545 2.00000 230 -1.6545 2.00000 231 -1.5864 2.00000 232 -1.5801 2.00000 233 -1.5705 2.00000 234 -1.5186 2.00000 235 -1.4671 2.00000 236 -1.4016 2.00000 237 -1.3857 2.00000 238 -1.3798 2.00000 239 -1.3471 2.00000 240 -1.3416 2.00000 241 -1.3307 2.00000 242 -1.3130 2.00000 243 -1.2835 2.00000 244 -1.2627 2.00000 245 -1.2490 2.00000 246 -1.2478 2.00000 247 -1.1899 2.00000 248 -1.1860 2.00000 249 -1.1751 2.00000 250 -1.1238 2.00000 251 -1.0989 2.00000 252 -1.0969 2.00000 253 -1.0803 2.00000 254 -1.0610 2.00000 255 -1.0443 2.00000 256 -0.9833 2.00000 257 -0.9681 2.00000 258 -0.9402 2.00000 259 -0.9394 2.00000 260 -0.9159 2.00000 261 -0.9122 2.00000 262 -0.8932 2.00000 263 -0.8852 2.00000 264 -0.8828 2.00000 265 -0.8163 2.00000 266 -0.8112 2.00000 267 -0.7901 2.00000 268 -0.7309 2.00000 269 -0.6970 2.00000 270 -0.6662 2.00000 271 -0.6583 2.00000 272 -0.6437 2.00000 273 -0.6325 2.00000 274 -0.6204 2.00000 275 -0.5740 2.00000 276 -0.5681 2.00000 277 -0.5187 2.00000 278 -0.3965 2.00000 279 -0.3869 2.00000 280 -0.3619 2.00000 281 5.0320 0.00000 282 5.1367 0.00000 283 6.1014 0.00000 284 6.1410 0.00000 285 6.5051 0.00000 286 6.5399 0.00000 287 6.5517 0.00000 288 6.7564 0.00000 289 6.9377 0.00000 290 7.0771 0.00000 291 7.0844 0.00000 292 7.1243 0.00000 293 7.2430 0.00000 294 7.2659 0.00000 295 7.3056 0.00000 296 7.3722 0.00000 297 7.3968 0.00000 298 7.5415 0.00000 299 7.5452 0.00000 300 7.5882 0.00000 301 7.6362 0.00000 302 7.6771 0.00000 303 7.7406 0.00000 304 7.7534 0.00000 305 7.7995 0.00000 306 7.8044 0.00000 307 7.8459 0.00000 308 7.8855 0.00000 309 7.9005 0.00000 310 7.9183 0.00000 311 7.9564 0.00000 312 7.9600 0.00000 313 8.0313 0.00000 314 8.0316 0.00000 315 8.0643 0.00000 316 8.0807 0.00000 317 8.1607 0.00000 318 8.1940 0.00000 319 8.2152 0.00000 320 8.2503 0.00000 321 8.2662 0.00000 322 8.2858 0.00000 323 8.3440 0.00000 324 8.3457 0.00000 325 8.3749 0.00000 326 8.4021 0.00000 327 8.4160 0.00000 328 8.4372 0.00000 329 8.5055 0.00000 330 8.5373 0.00000 331 8.5806 0.00000 332 8.5878 0.00000 333 8.6482 0.00000 334 8.7339 0.00000 335 8.7390 0.00000 336 8.8226 0.00000 337 8.8324 0.00000 338 8.8418 0.00000 339 8.8624 0.00000 340 8.9309 0.00000 341 8.9565 0.00000 342 8.9573 0.00000 343 8.9828 0.00000 344 8.9947 0.00000 345 9.0390 0.00000 346 9.0683 0.00000 347 9.1452 0.00000 348 9.1627 0.00000 349 9.1983 0.00000 350 9.2239 0.00000 351 9.2341 0.00000 352 9.2492 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1085 2.00000 2 -28.1085 2.00000 3 -27.6125 2.00000 4 -27.6123 2.00000 5 -27.5537 2.00000 6 -27.5535 2.00000 7 -27.5470 2.00000 8 -27.5469 2.00000 9 -23.5701 2.00000 10 -23.5633 2.00000 11 -23.4984 2.00000 12 -23.4915 2.00000 13 -23.0483 2.00000 14 -23.0410 2.00000 15 -22.9890 2.00000 16 -22.9869 2.00000 17 -19.9387 2.00000 18 -19.9149 2.00000 19 -19.8581 2.00000 20 -19.8464 2.00000 21 -19.7973 2.00000 22 -19.7943 2.00000 23 -19.7683 2.00000 24 -19.7453 2.00000 25 -19.6766 2.00000 26 -19.6639 2.00000 27 -19.6581 2.00000 28 -19.6321 2.00000 29 -19.6311 2.00000 30 -19.6229 2.00000 31 -19.5825 2.00000 32 -19.5769 2.00000 33 -19.5550 2.00000 34 -19.5531 2.00000 35 -19.5336 2.00000 36 -19.4904 2.00000 37 -19.3645 2.00000 38 -19.3537 2.00000 39 -19.3315 2.00000 40 -19.3181 2.00000 41 -19.3102 2.00000 42 -19.3029 2.00000 43 -19.2445 2.00000 44 -19.2436 2.00000 45 -19.2356 2.00000 46 -19.2318 2.00000 47 -19.2045 2.00000 48 -19.1807 2.00000 49 -19.1403 2.00000 50 -19.1400 2.00000 51 -18.9078 2.00000 52 -18.8660 2.00000 53 -18.8450 2.00000 54 -18.8264 2.00000 55 -18.8137 2.00000 56 -18.8000 2.00000 57 -18.7770 2.00000 58 -18.7745 2.00000 59 -18.7440 2.00000 60 -18.7331 2.00000 61 -18.6924 2.00000 62 -18.6764 2.00000 63 -13.4865 2.00000 64 -13.4844 2.00000 65 -13.1047 2.00000 66 -13.1014 2.00000 67 -12.9060 2.00000 68 -12.9040 2.00000 69 -12.7669 2.00000 70 -12.7633 2.00000 71 -11.6290 2.00000 72 -11.6275 2.00000 73 -11.6075 2.00000 74 -11.6069 2.00000 75 -11.5723 2.00000 76 -11.5720 2.00000 77 -11.1712 2.00000 78 -11.1641 2.00000 79 -11.1484 2.00000 80 -11.1402 2.00000 81 -11.1288 2.00000 82 -11.1279 2.00000 83 -11.1198 2.00000 84 -11.1108 2.00000 85 -11.0990 2.00000 86 -11.0930 2.00000 87 -11.0755 2.00000 88 -11.0719 2.00000 89 -11.0496 2.00000 90 -11.0470 2.00000 91 -11.0451 2.00000 92 -11.0435 2.00000 93 -11.0342 2.00000 94 -11.0332 2.00000 95 -9.5819 2.00000 96 -9.4045 2.00000 97 -9.3473 2.00000 98 -9.1835 2.00000 99 -8.9550 2.00000 100 -8.7875 2.00000 101 -8.7870 2.00000 102 -8.5678 2.00000 103 -8.0615 2.00000 104 -7.9868 2.00000 105 -7.8047 2.00000 106 -7.8045 2.00000 107 -7.7262 2.00000 108 -7.7127 2.00000 109 -7.6962 2.00000 110 -7.6611 2.00000 111 -7.5978 2.00000 112 -7.5265 2.00000 113 -7.4968 2.00000 114 -7.4889 2.00000 115 -7.4635 2.00000 116 -7.4603 2.00000 117 -7.4236 2.00000 118 -7.3847 2.00000 119 -7.3605 2.00000 120 -7.3364 2.00000 121 -7.2607 2.00000 122 -7.2286 2.00000 123 -7.1867 2.00000 124 -7.1320 2.00000 125 -7.0619 2.00000 126 -7.0056 2.00000 127 -6.9391 2.00000 128 -6.9125 2.00000 129 -6.8653 2.00000 130 -6.7299 2.00000 131 -6.6661 2.00000 132 -6.6634 2.00000 133 -6.6480 2.00000 134 -6.5835 2.00000 135 -6.5703 2.00000 136 -6.5402 2.00000 137 -6.4158 2.00000 138 -6.3755 2.00000 139 -6.2785 2.00000 140 -6.2503 2.00000 141 -6.2423 2.00000 142 -6.1197 2.00000 143 -6.1178 2.00000 144 -6.1003 2.00000 145 -5.9215 2.00000 146 -5.8781 2.00000 147 -5.7021 2.00000 148 -5.6912 2.00000 149 -5.4545 2.00000 150 -5.3578 2.00000 151 -5.2903 2.00000 152 -5.2098 2.00000 153 -5.0314 2.00000 154 -4.9527 2.00000 155 -4.8741 2.00000 156 -4.7896 2.00000 157 -4.7247 2.00000 158 -4.7193 2.00000 159 -4.6999 2.00000 160 -4.6972 2.00000 161 -4.6507 2.00000 162 -4.5695 2.00000 163 -4.5477 2.00000 164 -4.4336 2.00000 165 -4.3666 2.00000 166 -4.3560 2.00000 167 -4.1644 2.00000 168 -4.1243 2.00000 169 -3.9387 2.00000 170 -3.7894 2.00000 171 -3.7794 2.00000 172 -3.7758 2.00000 173 -3.7143 2.00000 174 -3.6847 2.00000 175 -3.5971 2.00000 176 -3.5696 2.00000 177 -3.4876 2.00000 178 -3.4828 2.00000 179 -3.4307 2.00000 180 -3.4163 2.00000 181 -3.3429 2.00000 182 -3.2968 2.00000 183 -3.2495 2.00000 184 -3.2480 2.00000 185 -3.2156 2.00000 186 -3.1842 2.00000 187 -3.1829 2.00000 188 -3.1607 2.00000 189 -3.1160 2.00000 190 -3.1072 2.00000 191 -3.0656 2.00000 192 -3.0591 2.00000 193 -2.9647 2.00000 194 -2.9268 2.00000 195 -2.8847 2.00000 196 -2.8482 2.00000 197 -2.8167 2.00000 198 -2.7823 2.00000 199 -2.7800 2.00000 200 -2.7738 2.00000 201 -2.7230 2.00000 202 -2.6949 2.00000 203 -2.5568 2.00000 204 -2.5245 2.00000 205 -2.5043 2.00000 206 -2.4875 2.00000 207 -2.4853 2.00000 208 -2.4499 2.00000 209 -2.3970 2.00000 210 -2.3526 2.00000 211 -2.3441 2.00000 212 -2.2849 2.00000 213 -2.2536 2.00000 214 -2.2513 2.00000 215 -2.2503 2.00000 216 -2.2218 2.00000 217 -2.1445 2.00000 218 -2.1421 2.00000 219 -2.0055 2.00000 220 -1.9761 2.00000 221 -1.9242 2.00000 222 -1.8784 2.00000 223 -1.8456 2.00000 224 -1.8355 2.00000 225 -1.8349 2.00000 226 -1.7919 2.00000 227 -1.7352 2.00000 228 -1.6805 2.00000 229 -1.6570 2.00000 230 -1.6286 2.00000 231 -1.5895 2.00000 232 -1.5893 2.00000 233 -1.5736 2.00000 234 -1.5062 2.00000 235 -1.4400 2.00000 236 -1.4395 2.00000 237 -1.3852 2.00000 238 -1.3767 2.00000 239 -1.3572 2.00000 240 -1.3359 2.00000 241 -1.3305 2.00000 242 -1.3203 2.00000 243 -1.3157 2.00000 244 -1.2604 2.00000 245 -1.2517 2.00000 246 -1.2242 2.00000 247 -1.2130 2.00000 248 -1.1752 2.00000 249 -1.1577 2.00000 250 -1.1394 2.00000 251 -1.1055 2.00000 252 -1.0666 2.00000 253 -1.0588 2.00000 254 -1.0473 2.00000 255 -1.0194 2.00000 256 -0.9911 2.00000 257 -0.9812 2.00000 258 -0.9610 2.00000 259 -0.9609 2.00000 260 -0.9333 2.00000 261 -0.9116 2.00000 262 -0.8898 2.00000 263 -0.8847 2.00000 264 -0.8624 2.00000 265 -0.8204 2.00000 266 -0.7971 2.00000 267 -0.7836 2.00000 268 -0.7328 2.00000 269 -0.6933 2.00000 270 -0.6900 2.00000 271 -0.6592 2.00000 272 -0.6393 2.00000 273 -0.6328 2.00000 274 -0.6162 2.00000 275 -0.5789 2.00000 276 -0.5647 2.00000 277 -0.5067 2.00000 278 -0.4442 2.00000 279 -0.3821 2.00000 280 -0.3303 2.00000 281 5.2422 0.00000 282 5.3567 0.00000 283 5.3894 0.00000 284 6.0239 0.00000 285 6.4784 0.00000 286 6.6228 0.00000 287 6.8276 0.00000 288 6.8358 0.00000 289 7.0085 0.00000 290 7.1009 0.00000 291 7.1228 0.00000 292 7.1566 0.00000 293 7.1692 0.00000 294 7.3553 0.00000 295 7.3600 0.00000 296 7.3692 0.00000 297 7.3937 0.00000 298 7.4539 0.00000 299 7.5799 0.00000 300 7.5810 0.00000 301 7.6254 0.00000 302 7.6812 0.00000 303 7.7057 0.00000 304 7.7161 0.00000 305 7.7846 0.00000 306 7.8102 0.00000 307 7.8403 0.00000 308 7.8473 0.00000 309 7.8856 0.00000 310 7.8971 0.00000 311 7.9386 0.00000 312 7.9660 0.00000 313 8.0300 0.00000 314 8.0308 0.00000 315 8.1097 0.00000 316 8.1219 0.00000 317 8.1667 0.00000 318 8.1851 0.00000 319 8.2060 0.00000 320 8.2121 0.00000 321 8.2306 0.00000 322 8.2584 0.00000 323 8.3730 0.00000 324 8.3958 0.00000 325 8.4004 0.00000 326 8.4310 0.00000 327 8.4581 0.00000 328 8.5025 0.00000 329 8.5027 0.00000 330 8.5363 0.00000 331 8.5756 0.00000 332 8.6216 0.00000 333 8.6952 0.00000 334 8.7402 0.00000 335 8.7574 0.00000 336 8.7633 0.00000 337 8.7851 0.00000 338 8.8112 0.00000 339 8.8119 0.00000 340 8.8435 0.00000 341 8.8486 0.00000 342 8.9145 0.00000 343 8.9422 0.00000 344 9.0036 0.00000 345 9.0385 0.00000 346 9.0500 0.00000 347 9.0589 0.00000 348 9.1002 0.00000 349 9.1317 0.00000 350 9.2016 0.00000 351 9.2986 0.00000 352 9.2999 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1085 2.00000 2 -28.1085 2.00000 3 -27.6125 2.00000 4 -27.6123 2.00000 5 -27.5536 2.00000 6 -27.5535 2.00000 7 -27.5470 2.00000 8 -27.5470 2.00000 9 -23.5714 2.00000 10 -23.5615 2.00000 11 -23.4966 2.00000 12 -23.4931 2.00000 13 -23.0473 2.00000 14 -23.0423 2.00000 15 -22.9902 2.00000 16 -22.9857 2.00000 17 -19.9416 2.00000 18 -19.9220 2.00000 19 -19.8570 2.00000 20 -19.8501 2.00000 21 -19.7951 2.00000 22 -19.7938 2.00000 23 -19.7724 2.00000 24 -19.7278 2.00000 25 -19.6774 2.00000 26 -19.6710 2.00000 27 -19.6400 2.00000 28 -19.6372 2.00000 29 -19.6313 2.00000 30 -19.6249 2.00000 31 -19.5805 2.00000 32 -19.5754 2.00000 33 -19.5579 2.00000 34 -19.5529 2.00000 35 -19.5443 2.00000 36 -19.4797 2.00000 37 -19.3670 2.00000 38 -19.3506 2.00000 39 -19.3318 2.00000 40 -19.3130 2.00000 41 -19.3095 2.00000 42 -19.3064 2.00000 43 -19.2512 2.00000 44 -19.2430 2.00000 45 -19.2356 2.00000 46 -19.2112 2.00000 47 -19.1983 2.00000 48 -19.1862 2.00000 49 -19.1561 2.00000 50 -19.1389 2.00000 51 -18.9082 2.00000 52 -18.8657 2.00000 53 -18.8464 2.00000 54 -18.8272 2.00000 55 -18.8146 2.00000 56 -18.8013 2.00000 57 -18.7787 2.00000 58 -18.7762 2.00000 59 -18.7431 2.00000 60 -18.7325 2.00000 61 -18.6915 2.00000 62 -18.6763 2.00000 63 -13.4902 2.00000 64 -13.4900 2.00000 65 -13.0963 2.00000 66 -13.0931 2.00000 67 -12.9079 2.00000 68 -12.9045 2.00000 69 -12.7671 2.00000 70 -12.7627 2.00000 71 -11.6288 2.00000 72 -11.6285 2.00000 73 -11.6084 2.00000 74 -11.6066 2.00000 75 -11.5736 2.00000 76 -11.5730 2.00000 77 -11.1725 2.00000 78 -11.1648 2.00000 79 -11.1485 2.00000 80 -11.1413 2.00000 81 -11.1284 2.00000 82 -11.1275 2.00000 83 -11.1209 2.00000 84 -11.1106 2.00000 85 -11.0983 2.00000 86 -11.0933 2.00000 87 -11.0753 2.00000 88 -11.0726 2.00000 89 -11.0479 2.00000 90 -11.0473 2.00000 91 -11.0461 2.00000 92 -11.0440 2.00000 93 -11.0346 2.00000 94 -11.0334 2.00000 95 -9.5621 2.00000 96 -9.3681 2.00000 97 -9.3231 2.00000 98 -9.1437 2.00000 99 -9.0096 2.00000 100 -8.8070 2.00000 101 -8.8019 2.00000 102 -8.6563 2.00000 103 -8.0357 2.00000 104 -7.9937 2.00000 105 -7.8162 2.00000 106 -7.7684 2.00000 107 -7.7559 2.00000 108 -7.7469 2.00000 109 -7.6945 2.00000 110 -7.6788 2.00000 111 -7.5648 2.00000 112 -7.5428 2.00000 113 -7.5188 2.00000 114 -7.5152 2.00000 115 -7.4589 2.00000 116 -7.4397 2.00000 117 -7.4298 2.00000 118 -7.3788 2.00000 119 -7.3443 2.00000 120 -7.2995 2.00000 121 -7.2911 2.00000 122 -7.2589 2.00000 123 -7.1280 2.00000 124 -7.1252 2.00000 125 -7.0527 2.00000 126 -6.9611 2.00000 127 -6.9543 2.00000 128 -6.9471 2.00000 129 -6.7722 2.00000 130 -6.7415 2.00000 131 -6.6772 2.00000 132 -6.6545 2.00000 133 -6.6440 2.00000 134 -6.6033 2.00000 135 -6.5937 2.00000 136 -6.5018 2.00000 137 -6.4493 2.00000 138 -6.3322 2.00000 139 -6.2728 2.00000 140 -6.2578 2.00000 141 -6.2407 2.00000 142 -6.1639 2.00000 143 -6.1428 2.00000 144 -6.0777 2.00000 145 -5.9093 2.00000 146 -5.8921 2.00000 147 -5.7266 2.00000 148 -5.6705 2.00000 149 -5.4374 2.00000 150 -5.3694 2.00000 151 -5.2114 2.00000 152 -5.2004 2.00000 153 -5.0526 2.00000 154 -4.9673 2.00000 155 -4.9314 2.00000 156 -4.7965 2.00000 157 -4.7757 2.00000 158 -4.7708 2.00000 159 -4.6718 2.00000 160 -4.6565 2.00000 161 -4.6131 2.00000 162 -4.5894 2.00000 163 -4.5275 2.00000 164 -4.4319 2.00000 165 -4.3282 2.00000 166 -4.2850 2.00000 167 -4.2380 2.00000 168 -4.2057 2.00000 169 -3.8919 2.00000 170 -3.8672 2.00000 171 -3.8092 2.00000 172 -3.7719 2.00000 173 -3.6746 2.00000 174 -3.6666 2.00000 175 -3.6037 2.00000 176 -3.5618 2.00000 177 -3.4167 2.00000 178 -3.3767 2.00000 179 -3.3373 2.00000 180 -3.3263 2.00000 181 -3.2825 2.00000 182 -3.2727 2.00000 183 -3.2644 2.00000 184 -3.2309 2.00000 185 -3.2096 2.00000 186 -3.1894 2.00000 187 -3.1735 2.00000 188 -3.1712 2.00000 189 -3.1546 2.00000 190 -3.1458 2.00000 191 -3.0646 2.00000 192 -3.0575 2.00000 193 -3.0204 2.00000 194 -3.0138 2.00000 195 -2.8912 2.00000 196 -2.8588 2.00000 197 -2.8513 2.00000 198 -2.8403 2.00000 199 -2.8231 2.00000 200 -2.7668 2.00000 201 -2.7275 2.00000 202 -2.6842 2.00000 203 -2.5735 2.00000 204 -2.5695 2.00000 205 -2.5690 2.00000 206 -2.5568 2.00000 207 -2.4874 2.00000 208 -2.4850 2.00000 209 -2.3680 2.00000 210 -2.3450 2.00000 211 -2.2831 2.00000 212 -2.2809 2.00000 213 -2.2745 2.00000 214 -2.2439 2.00000 215 -2.2207 2.00000 216 -2.2202 2.00000 217 -2.1819 2.00000 218 -2.0948 2.00000 219 -1.9928 2.00000 220 -1.9438 2.00000 221 -1.8723 2.00000 222 -1.8657 2.00000 223 -1.8217 2.00000 224 -1.8051 2.00000 225 -1.7978 2.00000 226 -1.7621 2.00000 227 -1.7465 2.00000 228 -1.7048 2.00000 229 -1.6309 2.00000 230 -1.6164 2.00000 231 -1.5996 2.00000 232 -1.5863 2.00000 233 -1.5657 2.00000 234 -1.5379 2.00000 235 -1.4465 2.00000 236 -1.4424 2.00000 237 -1.4262 2.00000 238 -1.3726 2.00000 239 -1.3647 2.00000 240 -1.3291 2.00000 241 -1.3124 2.00000 242 -1.2991 2.00000 243 -1.2748 2.00000 244 -1.2739 2.00000 245 -1.2638 2.00000 246 -1.2263 2.00000 247 -1.2170 2.00000 248 -1.2002 2.00000 249 -1.1414 2.00000 250 -1.1233 2.00000 251 -1.0935 2.00000 252 -1.0711 2.00000 253 -1.0648 2.00000 254 -1.0590 2.00000 255 -1.0358 2.00000 256 -1.0003 2.00000 257 -0.9965 2.00000 258 -0.9781 2.00000 259 -0.9697 2.00000 260 -0.9661 2.00000 261 -0.9012 2.00000 262 -0.8967 2.00000 263 -0.8961 2.00000 264 -0.8948 2.00000 265 -0.8381 2.00000 266 -0.8306 2.00000 267 -0.7883 2.00000 268 -0.7357 2.00000 269 -0.7288 2.00000 270 -0.6687 2.00000 271 -0.6674 2.00000 272 -0.6433 2.00000 273 -0.6228 2.00000 274 -0.6152 2.00000 275 -0.5802 2.00000 276 -0.5567 2.00000 277 -0.4766 2.00000 278 -0.4660 2.00000 279 -0.3789 2.00000 280 -0.3320 2.00000 281 5.2005 0.00000 282 5.4504 0.00000 283 6.1960 0.00000 284 6.2301 0.00000 285 6.3159 0.00000 286 6.3355 0.00000 287 6.6857 0.00000 288 6.6871 0.00000 289 6.8114 0.00000 290 6.8315 0.00000 291 7.0357 0.00000 292 7.0960 0.00000 293 7.1557 0.00000 294 7.1830 0.00000 295 7.1875 0.00000 296 7.2812 0.00000 297 7.2986 0.00000 298 7.4014 0.00000 299 7.5212 0.00000 300 7.6047 0.00000 301 7.6232 0.00000 302 7.6423 0.00000 303 7.6897 0.00000 304 7.7355 0.00000 305 7.7758 0.00000 306 7.8687 0.00000 307 7.8905 0.00000 308 7.9337 0.00000 309 7.9365 0.00000 310 7.9864 0.00000 311 8.0073 0.00000 312 8.0525 0.00000 313 8.0596 0.00000 314 8.0813 0.00000 315 8.1007 0.00000 316 8.1131 0.00000 317 8.1843 0.00000 318 8.1873 0.00000 319 8.2429 0.00000 320 8.2560 0.00000 321 8.2642 0.00000 322 8.2951 0.00000 323 8.3231 0.00000 324 8.3545 0.00000 325 8.4648 0.00000 326 8.4764 0.00000 327 8.5423 0.00000 328 8.5592 0.00000 329 8.5672 0.00000 330 8.5996 0.00000 331 8.6465 0.00000 332 8.6818 0.00000 333 8.7195 0.00000 334 8.7366 0.00000 335 8.7475 0.00000 336 8.7483 0.00000 337 8.8338 0.00000 338 8.8818 0.00000 339 8.9231 0.00000 340 8.9490 0.00000 341 8.9835 0.00000 342 8.9955 0.00000 343 8.9987 0.00000 344 9.0200 0.00000 345 9.0234 0.00000 346 9.1180 0.00000 347 9.1404 0.00000 348 9.1637 0.00000 349 9.1666 0.00000 350 9.1842 0.00000 351 9.2205 0.00000 352 9.2689 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1085 2.00000 2 -28.1085 2.00000 3 -27.6124 2.00000 4 -27.6124 2.00000 5 -27.5536 2.00000 6 -27.5536 2.00000 7 -27.5470 2.00000 8 -27.5470 2.00000 9 -23.5707 2.00000 10 -23.5623 2.00000 11 -23.4976 2.00000 12 -23.4923 2.00000 13 -23.0479 2.00000 14 -23.0417 2.00000 15 -22.9896 2.00000 16 -22.9864 2.00000 17 -19.9373 2.00000 18 -19.9272 2.00000 19 -19.8553 2.00000 20 -19.8498 2.00000 21 -19.7972 2.00000 22 -19.7961 2.00000 23 -19.7660 2.00000 24 -19.7354 2.00000 25 -19.6745 2.00000 26 -19.6685 2.00000 27 -19.6389 2.00000 28 -19.6367 2.00000 29 -19.6300 2.00000 30 -19.6282 2.00000 31 -19.5880 2.00000 32 -19.5742 2.00000 33 -19.5549 2.00000 34 -19.5533 2.00000 35 -19.5440 2.00000 36 -19.4795 2.00000 37 -19.3655 2.00000 38 -19.3518 2.00000 39 -19.3316 2.00000 40 -19.3119 2.00000 41 -19.3108 2.00000 42 -19.3060 2.00000 43 -19.2469 2.00000 44 -19.2423 2.00000 45 -19.2406 2.00000 46 -19.2156 2.00000 47 -19.2005 2.00000 48 -19.1802 2.00000 49 -19.1528 2.00000 50 -19.1425 2.00000 51 -18.9088 2.00000 52 -18.8656 2.00000 53 -18.8465 2.00000 54 -18.8277 2.00000 55 -18.8148 2.00000 56 -18.8007 2.00000 57 -18.7780 2.00000 58 -18.7764 2.00000 59 -18.7435 2.00000 60 -18.7327 2.00000 61 -18.6917 2.00000 62 -18.6763 2.00000 63 -13.4906 2.00000 64 -13.4896 2.00000 65 -13.0962 2.00000 66 -13.0930 2.00000 67 -12.9065 2.00000 68 -12.9060 2.00000 69 -12.7649 2.00000 70 -12.7647 2.00000 71 -11.6291 2.00000 72 -11.6286 2.00000 73 -11.6079 2.00000 74 -11.6071 2.00000 75 -11.5734 2.00000 76 -11.5732 2.00000 77 -11.1694 2.00000 78 -11.1692 2.00000 79 -11.1456 2.00000 80 -11.1453 2.00000 81 -11.1251 2.00000 82 -11.1243 2.00000 83 -11.1198 2.00000 84 -11.1186 2.00000 85 -11.0945 2.00000 86 -11.0944 2.00000 87 -11.0743 2.00000 88 -11.0741 2.00000 89 -11.0473 2.00000 90 -11.0471 2.00000 91 -11.0458 2.00000 92 -11.0457 2.00000 93 -11.0340 2.00000 94 -11.0337 2.00000 95 -9.5612 2.00000 96 -9.3689 2.00000 97 -9.3240 2.00000 98 -9.1443 2.00000 99 -9.0007 2.00000 100 -8.8174 2.00000 101 -8.8025 2.00000 102 -8.6531 2.00000 103 -8.0165 2.00000 104 -8.0085 2.00000 105 -7.8100 2.00000 106 -7.7824 2.00000 107 -7.7614 2.00000 108 -7.7300 2.00000 109 -7.6873 2.00000 110 -7.6369 2.00000 111 -7.6291 2.00000 112 -7.5667 2.00000 113 -7.5216 2.00000 114 -7.5129 2.00000 115 -7.4595 2.00000 116 -7.4145 2.00000 117 -7.4141 2.00000 118 -7.3915 2.00000 119 -7.3402 2.00000 120 -7.3228 2.00000 121 -7.2725 2.00000 122 -7.2444 2.00000 123 -7.1377 2.00000 124 -7.1204 2.00000 125 -7.0739 2.00000 126 -6.9457 2.00000 127 -6.9356 2.00000 128 -6.9274 2.00000 129 -6.8181 2.00000 130 -6.7449 2.00000 131 -6.7038 2.00000 132 -6.6680 2.00000 133 -6.6360 2.00000 134 -6.5845 2.00000 135 -6.5783 2.00000 136 -6.5110 2.00000 137 -6.4294 2.00000 138 -6.3047 2.00000 139 -6.2979 2.00000 140 -6.2537 2.00000 141 -6.2455 2.00000 142 -6.1592 2.00000 143 -6.1554 2.00000 144 -6.0773 2.00000 145 -5.9095 2.00000 146 -5.8920 2.00000 147 -5.7078 2.00000 148 -5.6909 2.00000 149 -5.4073 2.00000 150 -5.3791 2.00000 151 -5.2331 2.00000 152 -5.2100 2.00000 153 -5.0252 2.00000 154 -5.0153 2.00000 155 -4.8618 2.00000 156 -4.8241 2.00000 157 -4.7641 2.00000 158 -4.7240 2.00000 159 -4.7217 2.00000 160 -4.6720 2.00000 161 -4.6104 2.00000 162 -4.5850 2.00000 163 -4.4936 2.00000 164 -4.4802 2.00000 165 -4.3276 2.00000 166 -4.2912 2.00000 167 -4.2465 2.00000 168 -4.1982 2.00000 169 -3.9012 2.00000 170 -3.8639 2.00000 171 -3.8133 2.00000 172 -3.7631 2.00000 173 -3.6711 2.00000 174 -3.6678 2.00000 175 -3.5962 2.00000 176 -3.5533 2.00000 177 -3.4050 2.00000 178 -3.4000 2.00000 179 -3.3353 2.00000 180 -3.3331 2.00000 181 -3.3064 2.00000 182 -3.2761 2.00000 183 -3.2563 2.00000 184 -3.2312 2.00000 185 -3.2277 2.00000 186 -3.1829 2.00000 187 -3.1710 2.00000 188 -3.1505 2.00000 189 -3.1275 2.00000 190 -3.1268 2.00000 191 -3.0859 2.00000 192 -3.0356 2.00000 193 -3.0291 2.00000 194 -3.0145 2.00000 195 -2.8903 2.00000 196 -2.8497 2.00000 197 -2.8312 2.00000 198 -2.8311 2.00000 199 -2.7985 2.00000 200 -2.7878 2.00000 201 -2.7324 2.00000 202 -2.7293 2.00000 203 -2.5809 2.00000 204 -2.5775 2.00000 205 -2.5646 2.00000 206 -2.5578 2.00000 207 -2.4870 2.00000 208 -2.4822 2.00000 209 -2.3462 2.00000 210 -2.3120 2.00000 211 -2.3036 2.00000 212 -2.2954 2.00000 213 -2.2679 2.00000 214 -2.2386 2.00000 215 -2.2308 2.00000 216 -2.2301 2.00000 217 -2.1784 2.00000 218 -2.1125 2.00000 219 -2.0004 2.00000 220 -1.9433 2.00000 221 -1.8738 2.00000 222 -1.8542 2.00000 223 -1.8383 2.00000 224 -1.8140 2.00000 225 -1.7888 2.00000 226 -1.7502 2.00000 227 -1.7492 2.00000 228 -1.7230 2.00000 229 -1.6346 2.00000 230 -1.6269 2.00000 231 -1.5979 2.00000 232 -1.5819 2.00000 233 -1.5356 2.00000 234 -1.5293 2.00000 235 -1.4639 2.00000 236 -1.4318 2.00000 237 -1.4190 2.00000 238 -1.3820 2.00000 239 -1.3566 2.00000 240 -1.3294 2.00000 241 -1.3291 2.00000 242 -1.2873 2.00000 243 -1.2733 2.00000 244 -1.2700 2.00000 245 -1.2625 2.00000 246 -1.2364 2.00000 247 -1.2079 2.00000 248 -1.1858 2.00000 249 -1.1823 2.00000 250 -1.1086 2.00000 251 -1.1008 2.00000 252 -1.0944 2.00000 253 -1.0489 2.00000 254 -1.0472 2.00000 255 -1.0414 2.00000 256 -1.0123 2.00000 257 -0.9955 2.00000 258 -0.9655 2.00000 259 -0.9602 2.00000 260 -0.9488 2.00000 261 -0.9182 2.00000 262 -0.9108 2.00000 263 -0.8987 2.00000 264 -0.8901 2.00000 265 -0.8155 2.00000 266 -0.8148 2.00000 267 -0.7885 2.00000 268 -0.7309 2.00000 269 -0.7240 2.00000 270 -0.6718 2.00000 271 -0.6667 2.00000 272 -0.6466 2.00000 273 -0.6363 2.00000 274 -0.6226 2.00000 275 -0.5751 2.00000 276 -0.5680 2.00000 277 -0.5239 2.00000 278 -0.3946 2.00000 279 -0.3830 2.00000 280 -0.3608 2.00000 281 5.3955 0.00000 282 5.6456 0.00000 283 5.7516 0.00000 284 5.8901 0.00000 285 6.4207 0.00000 286 6.4496 0.00000 287 6.5819 0.00000 288 6.6466 0.00000 289 6.8574 0.00000 290 6.9087 0.00000 291 7.0590 0.00000 292 7.1280 0.00000 293 7.1845 0.00000 294 7.2120 0.00000 295 7.2412 0.00000 296 7.3799 0.00000 297 7.4133 0.00000 298 7.4717 0.00000 299 7.5026 0.00000 300 7.5792 0.00000 301 7.5983 0.00000 302 7.6537 0.00000 303 7.7039 0.00000 304 7.7661 0.00000 305 7.8353 0.00000 306 7.8455 0.00000 307 7.8655 0.00000 308 7.8802 0.00000 309 7.9352 0.00000 310 7.9479 0.00000 311 7.9613 0.00000 312 7.9693 0.00000 313 8.0526 0.00000 314 8.0727 0.00000 315 8.0980 0.00000 316 8.1091 0.00000 317 8.1370 0.00000 318 8.1396 0.00000 319 8.2460 0.00000 320 8.2701 0.00000 321 8.3358 0.00000 322 8.3511 0.00000 323 8.3780 0.00000 324 8.3807 0.00000 325 8.4001 0.00000 326 8.4630 0.00000 327 8.5002 0.00000 328 8.5275 0.00000 329 8.5783 0.00000 330 8.5899 0.00000 331 8.6143 0.00000 332 8.6269 0.00000 333 8.6763 0.00000 334 8.7261 0.00000 335 8.7406 0.00000 336 8.7616 0.00000 337 8.8279 0.00000 338 8.8503 0.00000 339 8.9232 0.00000 340 8.9409 0.00000 341 8.9602 0.00000 342 8.9994 0.00000 343 9.0135 0.00000 344 9.0263 0.00000 345 9.0714 0.00000 346 9.1035 0.00000 347 9.1237 0.00000 348 9.1326 0.00000 349 9.2166 0.00000 350 9.2220 0.00000 351 9.2253 0.00000 352 9.2840 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1085 2.00000 2 -28.1085 2.00000 3 -27.6125 2.00000 4 -27.6123 2.00000 5 -27.5536 2.00000 6 -27.5535 2.00000 7 -27.5470 2.00000 8 -27.5470 2.00000 9 -23.5699 2.00000 10 -23.5631 2.00000 11 -23.4984 2.00000 12 -23.4915 2.00000 13 -23.0485 2.00000 14 -23.0411 2.00000 15 -22.9891 2.00000 16 -22.9870 2.00000 17 -19.9432 2.00000 18 -19.9195 2.00000 19 -19.8554 2.00000 20 -19.8496 2.00000 21 -19.8023 2.00000 22 -19.7929 2.00000 23 -19.7604 2.00000 24 -19.7426 2.00000 25 -19.6749 2.00000 26 -19.6622 2.00000 27 -19.6441 2.00000 28 -19.6382 2.00000 29 -19.6302 2.00000 30 -19.6284 2.00000 31 -19.5855 2.00000 32 -19.5731 2.00000 33 -19.5542 2.00000 34 -19.5532 2.00000 35 -19.5468 2.00000 36 -19.4791 2.00000 37 -19.3627 2.00000 38 -19.3531 2.00000 39 -19.3315 2.00000 40 -19.3178 2.00000 41 -19.3082 2.00000 42 -19.3033 2.00000 43 -19.2461 2.00000 44 -19.2423 2.00000 45 -19.2381 2.00000 46 -19.2237 2.00000 47 -19.2013 2.00000 48 -19.1736 2.00000 49 -19.1509 2.00000 50 -19.1462 2.00000 51 -18.9082 2.00000 52 -18.8666 2.00000 53 -18.8465 2.00000 54 -18.8283 2.00000 55 -18.8150 2.00000 56 -18.7999 2.00000 57 -18.7773 2.00000 58 -18.7765 2.00000 59 -18.7436 2.00000 60 -18.7327 2.00000 61 -18.6921 2.00000 62 -18.6762 2.00000 63 -13.4913 2.00000 64 -13.4890 2.00000 65 -13.0961 2.00000 66 -13.0930 2.00000 67 -12.9074 2.00000 68 -12.9050 2.00000 69 -12.7671 2.00000 70 -12.7625 2.00000 71 -11.6294 2.00000 72 -11.6286 2.00000 73 -11.6092 2.00000 74 -11.6058 2.00000 75 -11.5734 2.00000 76 -11.5731 2.00000 77 -11.1722 2.00000 78 -11.1651 2.00000 79 -11.1490 2.00000 80 -11.1408 2.00000 81 -11.1284 2.00000 82 -11.1278 2.00000 83 -11.1202 2.00000 84 -11.1121 2.00000 85 -11.0992 2.00000 86 -11.0929 2.00000 87 -11.0755 2.00000 88 -11.0721 2.00000 89 -11.0483 2.00000 90 -11.0482 2.00000 91 -11.0457 2.00000 92 -11.0436 2.00000 93 -11.0344 2.00000 94 -11.0331 2.00000 95 -9.5574 2.00000 96 -9.3731 2.00000 97 -9.3240 2.00000 98 -9.1455 2.00000 99 -8.9938 2.00000 100 -8.8188 2.00000 101 -8.8115 2.00000 102 -8.6484 2.00000 103 -8.0307 2.00000 104 -7.9755 2.00000 105 -7.8126 2.00000 106 -7.8115 2.00000 107 -7.7568 2.00000 108 -7.7213 2.00000 109 -7.6869 2.00000 110 -7.6701 2.00000 111 -7.5857 2.00000 112 -7.5509 2.00000 113 -7.5336 2.00000 114 -7.4958 2.00000 115 -7.4594 2.00000 116 -7.4326 2.00000 117 -7.4245 2.00000 118 -7.3981 2.00000 119 -7.3586 2.00000 120 -7.3173 2.00000 121 -7.2820 2.00000 122 -7.2086 2.00000 123 -7.1571 2.00000 124 -7.1286 2.00000 125 -7.0464 2.00000 126 -6.9388 2.00000 127 -6.9372 2.00000 128 -6.9250 2.00000 129 -6.8360 2.00000 130 -6.7507 2.00000 131 -6.7006 2.00000 132 -6.6728 2.00000 133 -6.6540 2.00000 134 -6.5941 2.00000 135 -6.5553 2.00000 136 -6.5050 2.00000 137 -6.4200 2.00000 138 -6.3079 2.00000 139 -6.2898 2.00000 140 -6.2542 2.00000 141 -6.2457 2.00000 142 -6.1848 2.00000 143 -6.1359 2.00000 144 -6.0757 2.00000 145 -5.9266 2.00000 146 -5.8686 2.00000 147 -5.7175 2.00000 148 -5.6956 2.00000 149 -5.4176 2.00000 150 -5.3279 2.00000 151 -5.2690 2.00000 152 -5.2058 2.00000 153 -5.0528 2.00000 154 -5.0019 2.00000 155 -4.8973 2.00000 156 -4.7799 2.00000 157 -4.7384 2.00000 158 -4.7233 2.00000 159 -4.7042 2.00000 160 -4.6931 2.00000 161 -4.6157 2.00000 162 -4.5802 2.00000 163 -4.5445 2.00000 164 -4.4592 2.00000 165 -4.3189 2.00000 166 -4.3009 2.00000 167 -4.2471 2.00000 168 -4.2011 2.00000 169 -3.9041 2.00000 170 -3.8587 2.00000 171 -3.8203 2.00000 172 -3.7594 2.00000 173 -3.6813 2.00000 174 -3.6689 2.00000 175 -3.5524 2.00000 176 -3.5488 2.00000 177 -3.4259 2.00000 178 -3.4040 2.00000 179 -3.3350 2.00000 180 -3.3092 2.00000 181 -3.3030 2.00000 182 -3.2966 2.00000 183 -3.2706 2.00000 184 -3.2327 2.00000 185 -3.2135 2.00000 186 -3.1821 2.00000 187 -3.1524 2.00000 188 -3.1377 2.00000 189 -3.1241 2.00000 190 -3.1234 2.00000 191 -3.0777 2.00000 192 -3.0713 2.00000 193 -3.0567 2.00000 194 -3.0109 2.00000 195 -2.8908 2.00000 196 -2.8831 2.00000 197 -2.8316 2.00000 198 -2.7900 2.00000 199 -2.7834 2.00000 200 -2.7707 2.00000 201 -2.7359 2.00000 202 -2.7290 2.00000 203 -2.5947 2.00000 204 -2.5795 2.00000 205 -2.5636 2.00000 206 -2.5524 2.00000 207 -2.4752 2.00000 208 -2.4746 2.00000 209 -2.3903 2.00000 210 -2.3084 2.00000 211 -2.3017 2.00000 212 -2.2687 2.00000 213 -2.2594 2.00000 214 -2.2572 2.00000 215 -2.2510 2.00000 216 -2.2082 2.00000 217 -2.1608 2.00000 218 -2.1293 2.00000 219 -2.0086 2.00000 220 -1.9411 2.00000 221 -1.8772 2.00000 222 -1.8522 2.00000 223 -1.8432 2.00000 224 -1.8367 2.00000 225 -1.7831 2.00000 226 -1.7466 2.00000 227 -1.7445 2.00000 228 -1.7408 2.00000 229 -1.6297 2.00000 230 -1.6075 2.00000 231 -1.5994 2.00000 232 -1.5918 2.00000 233 -1.5408 2.00000 234 -1.5103 2.00000 235 -1.4412 2.00000 236 -1.4326 2.00000 237 -1.4169 2.00000 238 -1.3781 2.00000 239 -1.3768 2.00000 240 -1.3327 2.00000 241 -1.3259 2.00000 242 -1.3214 2.00000 243 -1.3120 2.00000 244 -1.2914 2.00000 245 -1.2452 2.00000 246 -1.2424 2.00000 247 -1.2173 2.00000 248 -1.1679 2.00000 249 -1.1434 2.00000 250 -1.1268 2.00000 251 -1.0805 2.00000 252 -1.0712 2.00000 253 -1.0662 2.00000 254 -1.0492 2.00000 255 -1.0101 2.00000 256 -0.9913 2.00000 257 -0.9794 2.00000 258 -0.9693 2.00000 259 -0.9615 2.00000 260 -0.9511 2.00000 261 -0.9425 2.00000 262 -0.9260 2.00000 263 -0.9063 2.00000 264 -0.8966 2.00000 265 -0.8217 2.00000 266 -0.7922 2.00000 267 -0.7855 2.00000 268 -0.7303 2.00000 269 -0.7116 2.00000 270 -0.6927 2.00000 271 -0.6680 2.00000 272 -0.6444 2.00000 273 -0.6407 2.00000 274 -0.6207 2.00000 275 -0.5830 2.00000 276 -0.5611 2.00000 277 -0.5169 2.00000 278 -0.4438 2.00000 279 -0.3720 2.00000 280 -0.3315 2.00000 281 5.4991 0.00000 282 5.6816 0.00000 283 5.8911 0.00000 284 5.8942 0.00000 285 6.1295 0.00000 286 6.1945 0.00000 287 6.3930 0.00000 288 6.7761 0.00000 289 6.9523 0.00000 290 6.9537 0.00000 291 7.1482 0.00000 292 7.1771 0.00000 293 7.2084 0.00000 294 7.2131 0.00000 295 7.3317 0.00000 296 7.3526 0.00000 297 7.4260 0.00000 298 7.4513 0.00000 299 7.5754 0.00000 300 7.5866 0.00000 301 7.6551 0.00000 302 7.6645 0.00000 303 7.7171 0.00000 304 7.7543 0.00000 305 7.7797 0.00000 306 7.8121 0.00000 307 7.8680 0.00000 308 7.8822 0.00000 309 7.8981 0.00000 310 7.9431 0.00000 311 7.9662 0.00000 312 8.0078 0.00000 313 8.0225 0.00000 314 8.0860 0.00000 315 8.1117 0.00000 316 8.1323 0.00000 317 8.1379 0.00000 318 8.1843 0.00000 319 8.1976 0.00000 320 8.2575 0.00000 321 8.2705 0.00000 322 8.2979 0.00000 323 8.3224 0.00000 324 8.3897 0.00000 325 8.4079 0.00000 326 8.4224 0.00000 327 8.5048 0.00000 328 8.5309 0.00000 329 8.5587 0.00000 330 8.6618 0.00000 331 8.6791 0.00000 332 8.6818 0.00000 333 8.7026 0.00000 334 8.7369 0.00000 335 8.7410 0.00000 336 8.8129 0.00000 337 8.8275 0.00000 338 8.8493 0.00000 339 8.8779 0.00000 340 8.9444 0.00000 341 8.9551 0.00000 342 8.9689 0.00000 343 8.9831 0.00000 344 9.0505 0.00000 345 9.0571 0.00000 346 9.0825 0.00000 347 9.1247 0.00000 348 9.1843 0.00000 349 9.2138 0.00000 350 9.2172 0.00000 351 9.2400 0.00000 352 9.2519 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.124 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.124 -2.142 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.758 0.000 -0.000 -16.511 0.000 -0.000 -0.001 -0.002 0.000 -16.760 0.001 0.000 -16.513 0.001 -0.001 -0.002 -0.000 0.001 -16.761 -0.000 0.001 -16.514 -0.000 -0.000 -16.511 0.000 -0.000 -16.261 0.000 -0.000 -0.001 -0.001 0.000 -16.513 0.001 0.000 -16.262 0.001 -0.001 -0.002 -0.000 0.001 -16.514 -0.000 0.001 -16.263 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.029 0.000 0.020 0.030 0.000 0.000 0.000 -0.001 0.001 -0.006 0.216 0.000 0.090 0.033 0.000 -0.077 -0.017 0.000 0.000 0.003 0.000 -0.001 0.000 0.000 3.329 0.000 0.000 -1.302 0.000 0.000 0.032 0.014 0.000 0.000 0.000 -0.019 0.090 0.000 3.303 0.025 0.000 -1.294 -0.015 0.000 0.000 0.035 -0.016 -0.010 -0.029 0.033 0.000 0.025 3.186 0.000 -0.015 -1.186 0.000 0.000 -0.023 -0.013 -0.001 0.000 0.000 -1.302 0.000 0.000 1.287 0.000 0.000 -0.025 -0.012 0.000 0.000 0.000 0.020 -0.077 0.000 -1.294 -0.015 0.000 1.294 0.005 0.000 0.000 -0.028 0.016 0.009 0.030 -0.017 0.000 -0.015 -1.186 0.000 0.005 1.196 0.000 0.000 0.018 0.012 0.003 0.000 0.000 0.032 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.014 0.000 0.000 -0.012 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.016 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.010 -0.001 0.000 0.009 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985852 Edisp (eV): -12.58667 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.51198 1156.51198 1156.51198 Ewald -5219.22596 -8173.60883 -7478.54000 -0.00000 -0.00000 436.11887 Hartree 5999.24705 3916.11279 4279.73241 -0.00001 -0.00003 297.94733 E(xc) -2509.85056 -2513.80628 -2512.02727 0.00014 0.00002 1.20176 Local -9064.80959 -4208.33393 -5122.91096 0.00173 0.00005 -707.54848 n-local -688.25314 -695.83336 -691.19370 -0.01516 0.00059 -1.06588 augment 157.49184 168.69432 158.13054 -0.00111 0.00014 -1.11102 Kinetic 10182.99109 10364.84054 10224.07184 0.06232 -0.00036 -25.87777 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.84851 -14.44596 -13.69653 -0.00000 0.00000 0.38459 ------------------------------------------------------------------------------------- Total 0.25419 0.13128 0.07830 0.00000 0.00000 0.04941 in kB 0.27277 0.14088 0.08403 0.00000 0.00000 0.05302 external pressure = 0.17 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.05 direct lattice vectors reciprocal lattice vectors 19.683247793 0.000000000 -0.084565272 0.050824244 -0.062355268 0.004566653 9.841623897 8.018568747 -0.042282636 0.000000000 0.124710535 0.000000000 -0.850307773 0.000000000 9.463440986 0.000454165 0.000000000 0.105710616 length of vectors 19.683429452 12.694754566 9.501565061 0.080573801 0.124710535 0.105711592 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.865E-06 0.561E+02 0.130E+03 0.417E-11 -.567E+02 0.689E+00 -.271E-19 0.544E+00 0.254E-02 -.318E-06 -.164E-02 0.131E+03 -.865E-06 -.561E+02 -.130E+03 0.489E-11 0.567E+02 -.689E+00 0.271E-19 -.544E+00 -.254E-02 0.318E-06 0.164E-02 -.135E+03 -.199E-05 0.525E+02 0.133E+03 0.192E-10 -.531E+02 0.111E+01 0.000E+00 0.522E+00 0.357E-02 0.203E-06 -.751E-04 0.135E+03 0.199E-05 -.525E+02 -.133E+03 -.227E-10 0.531E+02 -.111E+01 0.000E+00 -.522E+00 -.357E-02 -.203E-06 0.751E-04 -.332E+02 -.761E+02 -.649E+02 0.327E+02 0.755E+02 0.656E+02 0.445E+00 0.603E+00 -.568E+00 0.613E-03 0.806E-03 -.254E-02 0.332E+02 -.761E+02 0.649E+02 -.327E+02 0.755E+02 -.656E+02 -.445E+00 0.603E+00 0.568E+00 -.613E-03 0.806E-03 0.254E-02 0.332E+02 0.761E+02 0.649E+02 -.327E+02 -.755E+02 -.656E+02 -.445E+00 -.603E+00 0.568E+00 -.613E-03 -.806E-03 0.254E-02 -.332E+02 0.761E+02 -.649E+02 0.327E+02 -.755E+02 0.656E+02 0.445E+00 -.603E+00 -.568E+00 0.613E-03 -.806E-03 -.254E-02 -.732E-12 -.224E-13 -.202E-11 0.475E-11 0.201E-11 -.601E-11 -.353E-27 0.000E+00 -.202E-27 0.645E-12 0.762E-12 0.132E-12 -.116E-13 0.160E-12 0.392E-13 -.295E-13 -.644E-12 0.236E-12 0.126E-27 0.000E+00 -.404E-27 0.201E-12 0.323E-12 -.516E-12 -.640E-13 -.428E-13 -.953E-14 0.745E-12 -.963E-13 0.751E-12 -.252E-28 0.000E+00 0.000E+00 0.787E-12 0.128E-11 -.836E-12 -.426E-12 -.303E-12 0.190E-11 -.797E-12 -.336E-11 0.552E-11 -.757E-28 0.000E+00 0.000E+00 -.455E-12 -.232E-12 -.371E-12 -.194E+01 0.475E+01 0.769E+01 0.187E+01 -.467E+01 -.844E+01 0.845E-01 -.422E-01 0.731E+00 0.302E-03 0.930E-03 0.572E-03 0.194E+01 0.475E+01 -.769E+01 -.187E+01 -.467E+01 0.844E+01 -.845E-01 -.422E-01 -.731E+00 -.302E-03 0.930E-03 -.572E-03 0.194E+01 -.475E+01 -.769E+01 -.187E+01 0.467E+01 0.844E+01 -.845E-01 0.422E-01 -.731E+00 -.302E-03 -.930E-03 -.572E-03 -.194E+01 -.475E+01 0.769E+01 0.187E+01 0.467E+01 -.844E+01 0.845E-01 0.422E-01 0.731E+00 0.302E-03 -.930E-03 0.572E-03 -.641E+02 -.455E+01 -.833E+00 0.633E+02 0.306E+01 0.217E+01 0.884E+00 0.150E+01 -.133E+01 0.133E-02 0.273E-02 -.154E-02 0.641E+02 -.455E+01 0.833E+00 -.633E+02 0.306E+01 -.217E+01 -.884E+00 0.150E+01 0.133E+01 -.133E-02 0.273E-02 0.154E-02 0.641E+02 0.455E+01 0.833E+00 -.633E+02 -.306E+01 -.217E+01 -.884E+00 -.150E+01 0.133E+01 -.133E-02 -.273E-02 0.154E-02 -.641E+02 0.455E+01 -.833E+00 0.633E+02 -.306E+01 0.217E+01 0.884E+00 -.150E+01 -.133E+01 0.133E-02 -.273E-02 -.154E-02 0.388E+02 0.459E+01 0.733E+01 -.410E+02 -.446E+01 -.661E+01 0.213E+01 -.114E+00 -.728E+00 -.331E-02 0.158E-02 -.243E-02 -.388E+02 0.459E+01 -.733E+01 0.410E+02 -.446E+01 0.661E+01 -.213E+01 -.114E+00 0.728E+00 0.331E-02 0.158E-02 0.243E-02 -.388E+02 -.459E+01 -.733E+01 0.410E+02 0.446E+01 0.661E+01 -.213E+01 0.114E+00 0.728E+00 0.331E-02 -.158E-02 0.243E-02 0.388E+02 -.459E+01 0.733E+01 -.410E+02 0.446E+01 -.661E+01 0.213E+01 0.114E+00 -.728E+00 -.331E-02 -.158E-02 -.243E-02 0.281E+02 -.519E-05 -.588E+02 -.286E+02 0.579E-12 0.591E+02 0.481E+00 0.000E+00 -.273E+00 0.737E-03 0.334E-06 0.471E-02 -.281E+02 0.519E-05 0.588E+02 0.286E+02 -.408E-11 -.591E+02 -.481E+00 0.000E+00 0.273E+00 -.737E-03 -.334E-06 -.471E-02 0.173E+02 0.312E-06 0.822E+02 -.175E+02 -.126E-12 -.828E+02 0.183E+00 -.108E-18 0.623E+00 -.316E-02 0.521E-06 0.791E-03 -.173E+02 -.312E-06 -.822E+02 0.175E+02 -.258E-11 0.828E+02 -.183E+00 0.108E-18 -.623E+00 0.316E-02 -.521E-06 -.791E-03 0.225E+02 -.841E+02 0.310E+02 -.228E+02 0.843E+02 -.315E+02 0.243E+00 -.154E+00 0.386E+00 0.244E-02 0.187E-02 0.140E-02 -.225E+02 -.841E+02 -.310E+02 0.228E+02 0.843E+02 0.315E+02 -.243E+00 -.154E+00 -.386E+00 -.244E-02 0.188E-02 -.140E-02 -.225E+02 0.841E+02 -.310E+02 0.228E+02 -.843E+02 0.315E+02 -.243E+00 0.154E+00 -.386E+00 -.244E-02 -.187E-02 -.140E-02 0.225E+02 0.841E+02 0.310E+02 -.228E+02 -.843E+02 -.315E+02 0.243E+00 0.154E+00 0.386E+00 0.244E-02 -.188E-02 0.140E-02 0.323E+02 -.206E+03 0.100E+03 -.424E+02 0.241E+03 -.120E+03 0.102E+02 -.349E+02 0.197E+02 0.164E-02 0.276E-02 0.336E-02 -.323E+02 -.206E+03 -.100E+03 0.424E+02 0.241E+03 0.120E+03 -.102E+02 -.349E+02 -.197E+02 -.164E-02 0.276E-02 -.336E-02 -.323E+02 0.206E+03 -.100E+03 0.424E+02 -.241E+03 0.120E+03 -.102E+02 0.349E+02 -.197E+02 -.164E-02 -.276E-02 -.336E-02 0.323E+02 0.206E+03 0.100E+03 -.424E+02 -.241E+03 -.120E+03 0.102E+02 0.349E+02 0.197E+02 0.164E-02 -.276E-02 0.336E-02 -.400E+01 0.219E+03 0.125E+03 -.560E+01 -.254E+03 -.148E+03 0.963E+01 0.347E+02 0.224E+02 -.130E-02 -.760E-03 -.159E-04 0.400E+01 0.219E+03 -.125E+03 0.560E+01 -.254E+03 0.148E+03 -.963E+01 0.347E+02 -.224E+02 0.130E-02 -.759E-03 0.156E-04 0.400E+01 -.219E+03 -.125E+03 0.560E+01 0.254E+03 0.148E+03 -.963E+01 -.347E+02 -.224E+02 0.130E-02 0.760E-03 0.159E-04 -.400E+01 -.219E+03 0.125E+03 -.560E+01 0.254E+03 -.148E+03 0.963E+01 -.347E+02 0.224E+02 -.130E-02 0.759E-03 -.156E-04 0.284E+02 -.635E+01 -.249E+03 -.428E+02 0.642E+01 0.292E+03 0.145E+02 -.947E-01 -.421E+02 0.314E-03 0.297E-02 0.104E-02 -.284E+02 -.635E+01 0.249E+03 0.428E+02 0.642E+01 -.292E+03 -.145E+02 -.947E-01 0.421E+02 -.314E-03 0.297E-02 -.104E-02 -.284E+02 0.635E+01 0.249E+03 0.428E+02 -.642E+01 -.292E+03 -.145E+02 0.947E-01 0.421E+02 -.314E-03 -.297E-02 -.104E-02 0.284E+02 0.635E+01 -.249E+03 -.428E+02 -.642E+01 0.292E+03 0.145E+02 0.947E-01 -.421E+02 0.314E-03 -.297E-02 0.104E-02 -.194E+02 -.204E+03 0.112E+03 0.114E+02 0.238E+03 -.130E+03 0.799E+01 -.340E+02 0.181E+02 -.503E-04 0.494E-02 -.107E-02 0.194E+02 -.204E+03 -.112E+03 -.114E+02 0.238E+03 0.130E+03 -.799E+01 -.340E+02 -.181E+02 0.507E-04 0.494E-02 0.107E-02 0.194E+02 0.204E+03 -.112E+03 -.114E+02 -.238E+03 0.130E+03 -.799E+01 0.340E+02 -.181E+02 0.503E-04 -.494E-02 0.107E-02 -.194E+02 0.204E+03 0.112E+03 0.114E+02 -.238E+03 -.130E+03 0.799E+01 0.340E+02 0.181E+02 -.507E-04 -.494E-02 -.107E-02 0.253E+02 0.198E+03 0.109E+03 -.364E+02 -.232E+03 -.127E+03 0.112E+02 0.342E+02 0.181E+02 0.218E-02 -.983E-03 0.175E-02 -.253E+02 0.198E+03 -.109E+03 0.364E+02 -.232E+03 0.127E+03 -.112E+02 0.342E+02 -.181E+02 -.218E-02 -.983E-03 -.175E-02 -.253E+02 -.198E+03 -.109E+03 0.364E+02 0.232E+03 0.127E+03 -.112E+02 -.342E+02 -.181E+02 -.218E-02 0.983E-03 -.175E-02 0.253E+02 -.198E+03 0.109E+03 -.364E+02 0.232E+03 -.127E+03 0.112E+02 -.342E+02 0.181E+02 0.218E-02 0.983E-03 0.175E-02 0.381E+02 0.161E+01 -.212E+03 -.494E+02 0.398E+00 0.250E+03 0.113E+02 -.202E+01 -.379E+02 0.493E-02 0.190E-02 -.219E-03 -.381E+02 0.161E+01 0.212E+03 0.494E+02 0.398E+00 -.250E+03 -.113E+02 -.202E+01 0.379E+02 -.493E-02 0.190E-02 0.220E-03 -.381E+02 -.161E+01 0.212E+03 0.494E+02 -.398E+00 -.250E+03 -.113E+02 0.202E+01 0.379E+02 -.493E-02 -.190E-02 0.219E-03 0.381E+02 -.161E+01 -.212E+03 -.494E+02 -.398E+00 0.250E+03 0.113E+02 0.202E+01 -.379E+02 0.493E-02 -.190E-02 -.220E-03 -.252E+03 -.475E+02 -.820E+01 0.292E+03 0.535E+02 0.114E+02 -.408E+02 -.605E+01 -.322E+01 0.420E-02 -.169E-04 -.587E-03 0.252E+03 -.475E+02 0.820E+01 -.292E+03 0.535E+02 -.114E+02 0.408E+02 -.605E+01 0.322E+01 -.420E-02 -.167E-04 0.587E-03 0.252E+03 0.475E+02 0.820E+01 -.292E+03 -.535E+02 -.114E+02 0.408E+02 0.605E+01 0.322E+01 -.420E-02 0.169E-04 0.587E-03 -.252E+03 0.475E+02 -.820E+01 0.292E+03 -.535E+02 0.114E+02 -.408E+02 0.605E+01 -.322E+01 0.420E-02 0.167E-04 -.587E-03 -.265E+03 0.181E+02 0.326E+01 0.312E+03 -.188E+02 -.283E+01 -.467E+02 0.752E+00 -.449E+00 -.119E-02 0.167E-02 0.323E-02 0.265E+03 0.181E+02 -.326E+01 -.312E+03 -.188E+02 0.283E+01 0.467E+02 0.752E+00 0.449E+00 0.119E-02 0.168E-02 -.323E-02 0.265E+03 -.181E+02 -.326E+01 -.312E+03 0.188E+02 0.283E+01 0.467E+02 -.752E+00 0.449E+00 0.119E-02 -.167E-02 -.323E-02 -.265E+03 -.181E+02 0.326E+01 0.312E+03 0.188E+02 -.283E+01 -.467E+02 -.752E+00 -.449E+00 -.119E-02 -.168E-02 0.323E-02 0.249E+01 -.339E-05 -.116E+03 -.141E+02 0.401E-11 0.812E+02 0.116E+02 0.000E+00 0.345E+02 -.268E-02 0.307E-06 0.372E-02 -.249E+01 0.339E-05 0.116E+03 0.141E+02 -.844E-11 -.812E+02 -.116E+02 0.000E+00 -.345E+02 0.268E-02 -.307E-06 -.372E-02 0.407E+01 0.696E-05 -.119E+03 -.103E+02 0.522E-11 0.861E+02 0.619E+01 0.000E+00 0.326E+02 0.311E-02 0.119E-06 -.298E-02 -.407E+01 -.696E-05 0.119E+03 0.103E+02 0.418E-11 -.861E+02 -.619E+01 0.000E+00 -.326E+02 -.311E-02 -.119E-06 0.298E-02 0.209E+02 0.565E+02 0.913E+00 -.238E+02 -.244E+02 -.121E+02 0.287E+01 -.320E+02 0.112E+02 0.152E-02 -.119E-02 -.112E-02 -.209E+02 0.565E+02 -.913E+00 0.238E+02 -.244E+02 0.121E+02 -.287E+01 -.320E+02 -.112E+02 -.152E-02 -.119E-02 0.112E-02 -.209E+02 -.565E+02 -.913E+00 0.238E+02 0.244E+02 0.121E+02 -.287E+01 0.320E+02 -.112E+02 -.152E-02 0.119E-02 0.112E-02 0.209E+02 -.565E+02 0.913E+00 -.238E+02 0.244E+02 -.121E+02 0.287E+01 0.320E+02 0.112E+02 0.152E-02 0.119E-02 -.112E-02 0.160E+02 -.105E+03 0.159E+03 -.503E+02 0.978E+02 -.178E+03 0.343E+02 0.773E+01 0.193E+02 0.572E-03 0.124E-02 -.302E-03 -.160E+02 -.105E+03 -.159E+03 0.503E+02 0.978E+02 0.178E+03 -.343E+02 0.773E+01 -.193E+02 -.572E-03 0.124E-02 0.302E-03 -.160E+02 0.105E+03 -.159E+03 0.503E+02 -.978E+02 0.178E+03 -.343E+02 -.773E+01 -.193E+02 -.572E-03 -.124E-02 0.302E-03 0.160E+02 0.105E+03 0.159E+03 -.503E+02 -.978E+02 -.178E+03 0.343E+02 -.773E+01 0.193E+02 0.572E-03 -.124E-02 -.302E-03 0.222E+02 0.146E+03 0.243E+02 -.559E+02 -.138E+03 -.109E+02 0.337E+02 -.800E+01 -.134E+02 0.561E-02 0.370E-02 -.805E-02 -.222E+02 0.146E+03 -.243E+02 0.559E+02 -.138E+03 0.109E+02 -.337E+02 -.800E+01 0.134E+02 -.561E-02 0.370E-02 0.805E-02 -.222E+02 -.146E+03 -.243E+02 0.559E+02 0.138E+03 0.109E+02 -.337E+02 0.800E+01 0.134E+02 -.561E-02 -.370E-02 0.805E-02 0.222E+02 -.146E+03 0.243E+02 -.559E+02 0.138E+03 -.109E+02 0.337E+02 0.800E+01 -.134E+02 0.561E-02 -.370E-02 -.805E-02 -.189E+02 0.369E+02 -.286E+02 0.397E+02 -.149E+02 0.410E+02 -.208E+02 -.220E+02 -.124E+02 0.132E-02 -.114E-02 0.354E-02 0.189E+02 0.369E+02 0.286E+02 -.397E+02 -.149E+02 -.410E+02 0.208E+02 -.220E+02 0.124E+02 -.132E-02 -.114E-02 -.354E-02 0.189E+02 -.369E+02 0.286E+02 -.397E+02 0.149E+02 -.410E+02 0.208E+02 0.220E+02 0.124E+02 -.132E-02 0.114E-02 -.354E-02 -.189E+02 -.369E+02 -.286E+02 0.397E+02 0.149E+02 0.410E+02 -.208E+02 0.220E+02 -.124E+02 0.132E-02 0.114E-02 0.354E-02 0.298E+02 0.149E-04 -.523E+02 -.584E+02 0.375E-11 0.295E+02 0.286E+02 0.000E+00 0.228E+02 -.104E-03 -.138E-06 0.694E-03 -.298E+02 -.149E-04 0.523E+02 0.584E+02 0.453E-11 -.295E+02 -.286E+02 0.000E+00 -.228E+02 0.104E-03 0.138E-06 -.694E-03 -.695E+02 -.123E-05 -.419E+02 0.773E+02 -.230E-12 0.440E+02 -.780E+01 0.000E+00 -.201E+01 0.177E-03 0.122E-07 0.407E-03 0.695E+02 0.123E-05 0.419E+02 -.773E+02 -.769E-12 -.440E+02 0.780E+01 0.000E+00 0.201E+01 -.177E-03 -.122E-07 -.407E-03 0.385E+02 -.188E-05 -.867E+02 -.431E+02 0.457E-12 0.938E+02 0.467E+01 0.000E+00 -.707E+01 0.313E-03 0.184E-07 0.173E-03 -.385E+02 0.188E-05 0.867E+02 0.431E+02 -.104E-11 -.938E+02 -.467E+01 0.000E+00 0.707E+01 -.313E-03 -.184E-07 -.173E-03 -.552E+02 0.627E-05 -.380E+02 0.621E+02 0.111E-11 0.405E+02 -.698E+01 0.000E+00 -.248E+01 0.295E-03 0.218E-07 -.354E-03 0.552E+02 -.627E-05 0.380E+02 -.621E+02 0.636E-12 -.405E+02 0.698E+01 0.000E+00 0.248E+01 -.295E-03 -.218E-07 0.354E-03 0.456E+02 -.114E-06 -.928E+02 -.505E+02 0.731E-12 0.997E+02 0.490E+01 0.000E+00 -.686E+01 -.178E-04 0.235E-07 -.138E-03 -.456E+02 0.114E-06 0.928E+02 0.505E+02 0.590E-12 -.997E+02 -.490E+01 0.000E+00 0.686E+01 0.178E-04 -.235E-07 0.138E-03 -.356E+02 0.276E+02 -.487E+02 0.399E+02 -.295E+02 0.538E+02 -.432E+01 0.190E+01 -.514E+01 0.283E-03 -.247E-03 -.987E-04 0.356E+02 0.276E+02 0.487E+02 -.399E+02 -.295E+02 -.538E+02 0.432E+01 0.190E+01 0.514E+01 -.283E-03 -.247E-03 0.987E-04 0.356E+02 -.276E+02 0.487E+02 -.399E+02 0.295E+02 -.538E+02 0.432E+01 -.190E+01 0.514E+01 -.283E-03 0.247E-03 0.987E-04 -.356E+02 -.276E+02 -.487E+02 0.399E+02 0.295E+02 0.538E+02 -.432E+01 -.190E+01 -.514E+01 0.283E-03 0.247E-03 -.987E-04 0.427E+02 0.664E+02 0.175E+02 -.473E+02 -.725E+02 -.190E+02 0.455E+01 0.612E+01 0.159E+01 0.447E-03 -.170E-03 -.157E-03 -.427E+02 0.664E+02 -.175E+02 0.473E+02 -.725E+02 0.190E+02 -.455E+01 0.612E+01 -.159E+01 -.447E-03 -.170E-03 0.157E-03 -.427E+02 -.664E+02 -.175E+02 0.473E+02 0.725E+02 0.190E+02 -.455E+01 -.612E+01 -.159E+01 -.447E-03 0.170E-03 0.157E-03 0.427E+02 -.664E+02 0.175E+02 -.473E+02 0.725E+02 -.190E+02 0.455E+01 -.612E+01 0.159E+01 0.447E-03 0.170E-03 -.157E-03 -.631E+02 -.198E+02 0.450E+02 0.701E+02 0.196E+02 -.484E+02 -.702E+01 0.193E+00 0.337E+01 -.664E-05 0.293E-03 0.384E-03 0.631E+02 -.198E+02 -.450E+02 -.701E+02 0.196E+02 0.484E+02 0.702E+01 0.193E+00 -.337E+01 0.660E-05 0.293E-03 -.384E-03 0.631E+02 0.198E+02 -.450E+02 -.701E+02 -.196E+02 0.484E+02 0.702E+01 -.193E+00 -.337E+01 0.664E-05 -.293E-03 -.384E-03 -.631E+02 0.198E+02 0.450E+02 0.701E+02 -.196E+02 -.484E+02 -.702E+01 -.193E+00 0.337E+01 -.660E-05 -.293E-03 0.384E-03 -.169E+02 -.460E+02 -.232E+02 0.179E+02 0.496E+02 0.301E+02 -.101E+01 -.362E+01 -.690E+01 0.192E-03 0.170E-03 0.141E-03 0.169E+02 -.460E+02 0.232E+02 -.179E+02 0.496E+02 -.301E+02 0.101E+01 -.362E+01 0.690E+01 -.192E-03 0.170E-03 -.141E-03 0.169E+02 0.460E+02 0.232E+02 -.179E+02 -.496E+02 -.301E+02 0.101E+01 0.362E+01 0.690E+01 -.192E-03 -.170E-03 -.141E-03 -.169E+02 0.460E+02 -.232E+02 0.179E+02 -.496E+02 0.301E+02 -.101E+01 0.362E+01 -.690E+01 0.192E-03 -.170E-03 0.141E-03 -.335E+02 0.156E+02 0.589E+02 0.366E+02 -.130E+02 -.659E+02 -.314E+01 -.263E+01 0.698E+01 0.485E-03 0.184E-03 -.393E-03 0.335E+02 0.156E+02 -.589E+02 -.366E+02 -.130E+02 0.659E+02 0.314E+01 -.263E+01 -.698E+01 -.485E-03 0.184E-03 0.393E-03 0.335E+02 -.156E+02 -.589E+02 -.366E+02 0.130E+02 0.659E+02 0.314E+01 0.263E+01 -.698E+01 -.485E-03 -.184E-03 0.393E-03 -.335E+02 -.156E+02 0.589E+02 0.366E+02 0.130E+02 -.659E+02 -.314E+01 0.263E+01 0.698E+01 0.485E-03 -.184E-03 -.393E-03 -.438E+02 0.670E+02 -.130E+02 0.486E+02 -.729E+02 0.160E+02 -.473E+01 0.583E+01 -.297E+01 0.944E-03 -.738E-03 -.475E-03 0.438E+02 0.670E+02 0.130E+02 -.486E+02 -.729E+02 -.160E+02 0.473E+01 0.583E+01 0.297E+01 -.943E-03 -.738E-03 0.475E-03 0.438E+02 -.670E+02 0.130E+02 -.486E+02 0.729E+02 -.160E+02 0.473E+01 -.583E+01 0.297E+01 -.944E-03 0.738E-03 0.475E-03 -.438E+02 -.670E+02 -.130E+02 0.486E+02 0.729E+02 0.160E+02 -.473E+01 -.583E+01 -.297E+01 0.943E-03 0.738E-03 -.475E-03 -.925E+00 0.804E+02 -.493E+01 0.145E+01 -.881E+02 0.459E+01 -.543E+00 0.764E+01 0.341E+00 0.317E-03 0.212E-03 0.430E-03 0.925E+00 0.804E+02 0.493E+01 -.145E+01 -.881E+02 -.459E+01 0.543E+00 0.764E+01 -.341E+00 -.317E-03 0.212E-03 -.430E-03 0.925E+00 -.804E+02 0.493E+01 -.145E+01 0.881E+02 -.459E+01 0.543E+00 -.764E+01 -.341E+00 -.317E-03 -.212E-03 -.430E-03 -.925E+00 -.804E+02 -.493E+01 0.145E+01 0.881E+02 0.459E+01 -.543E+00 -.764E+01 0.341E+00 0.317E-03 -.212E-03 0.430E-03 0.427E+02 -.106E+02 0.221E+02 -.492E+02 0.123E+02 -.261E+02 0.645E+01 -.172E+01 0.398E+01 0.624E-03 0.177E-03 0.509E-03 -.427E+02 -.106E+02 -.221E+02 0.492E+02 0.123E+02 0.261E+02 -.645E+01 -.172E+01 -.398E+01 -.624E-03 0.177E-03 -.509E-03 -.427E+02 0.106E+02 -.221E+02 0.492E+02 -.123E+02 0.261E+02 -.645E+01 0.172E+01 -.398E+01 -.624E-03 -.177E-03 -.509E-03 0.427E+02 0.106E+02 0.221E+02 -.492E+02 -.123E+02 -.261E+02 0.645E+01 0.172E+01 0.398E+01 0.624E-03 -.177E-03 0.509E-03 -.592E+02 0.489E-05 0.177E+02 0.662E+02 -.431E-12 -.203E+02 -.695E+01 0.000E+00 0.262E+01 -.224E-03 -.130E-07 -.139E-03 0.592E+02 -.489E-05 -.177E+02 -.662E+02 0.882E-12 0.203E+02 0.695E+01 0.000E+00 -.262E+01 0.224E-03 0.130E-07 0.139E-03 0.128E+02 0.147E-05 -.802E+02 -.132E+02 0.693E-12 0.884E+02 0.379E+00 0.000E+00 -.811E+01 0.160E-03 -.378E-08 0.920E-04 -.128E+02 -.147E-05 0.802E+02 0.132E+02 0.104E-11 -.884E+02 -.379E+00 0.000E+00 0.811E+01 -.160E-03 0.378E-08 -.920E-04 ----------------------------------------------------------------------------------------------- -.145E-09 -.156E-09 0.196E-09 0.355E-13 0.205E-12 0.114E-12 -.894E-14 -.533E-14 -.178E-14 0.394E-11 0.369E-10 -.757E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35279 0.00000 3.86142 -0.004426 -0.000000 -0.003384 5.48015 0.00000 5.51745 0.004426 -0.000000 0.003384 2.97198 0.00000 8.97061 0.007194 -0.000000 -0.028706 15.86096 0.00000 0.40827 -0.007194 -0.000000 0.028706 22.80620 4.93045 7.86367 0.006355 -0.001417 -0.000121 15.70999 4.93045 1.43064 -0.006355 -0.001417 0.000121 5.86836 3.08812 1.47292 -0.006355 0.001417 0.000121 12.96458 3.08812 7.90595 0.006355 0.001417 -0.000121 9.41647 0.00000 4.68944 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.49566 4.00928 4.71058 0.000000 -0.000000 0.000000 14.33728 4.00928 4.66830 0.000000 -0.000000 0.000000 19.48160 3.99285 2.20554 0.013694 0.012525 0.005496 19.03459 3.99285 7.08877 -0.013694 0.012525 -0.005496 9.19296 4.02572 7.13105 -0.013694 -0.012525 -0.005496 9.63998 4.02572 2.24783 0.013694 -0.012525 0.005496 21.13194 5.30807 4.81405 -0.005149 0.006063 0.010838 17.38425 5.30807 4.48026 0.005149 0.006063 -0.010838 7.54262 2.71050 4.52254 0.005149 -0.006063 -0.010838 11.29032 2.71050 4.85633 -0.005149 -0.006063 0.010838 16.89969 2.73101 9.23559 0.006479 0.013351 0.001609 21.61650 2.73101 0.05872 -0.006479 0.013351 -0.001609 11.77488 5.28756 0.10100 -0.006479 -0.013351 -0.001609 7.05806 5.28756 9.27788 0.006479 -0.013351 0.001609 3.74808 0.00000 2.73122 0.005497 -0.000000 -0.005891 15.08486 0.00000 6.64765 -0.005497 -0.000000 0.005891 2.15206 0.00000 5.97087 0.006604 -0.000000 -0.004295 16.68088 0.00000 3.40801 -0.006604 -0.000000 0.004295 23.17489 6.24566 1.14179 0.000202 0.009098 0.003524 15.34130 6.24566 8.15252 -0.000202 0.009098 -0.003524 5.49968 1.77291 8.19480 -0.000202 -0.009098 -0.003524 13.33326 1.77291 1.18407 0.000202 -0.009098 0.003524 20.28711 3.84212 8.65481 0.007930 -0.018881 0.011456 18.22907 3.84212 0.63950 -0.007930 -0.018881 -0.011456 8.38745 4.17645 0.68178 -0.007930 0.018881 -0.011456 10.44549 4.17645 8.69710 0.007930 0.018881 0.011456 20.68853 4.17241 3.96302 0.006439 0.003722 -0.019986 17.82766 4.17241 5.33129 -0.006439 0.003722 0.019986 7.98604 3.84615 5.37357 -0.006439 -0.003722 0.019986 10.84690 3.84615 4.00530 0.006439 -0.003722 -0.019986 20.56526 5.17291 6.16705 -0.001904 -0.006029 0.006585 17.95092 5.17291 3.12726 0.001904 -0.006029 -0.006585 8.10930 2.84566 3.16954 0.001904 0.006029 -0.006585 10.72364 2.84566 6.20934 -0.001904 0.006029 0.006585 20.69860 6.60146 4.18538 -0.002733 0.011552 -0.014876 17.81759 6.60146 5.10893 0.002733 0.011552 0.014876 7.97597 1.41710 5.15121 0.002733 -0.011552 0.014876 10.85697 1.41710 4.22766 -0.002733 -0.011552 -0.014876 20.25630 1.43275 8.99309 0.018837 0.018501 -0.007935 18.25989 1.43275 0.30122 -0.018837 0.018501 0.007935 8.41827 6.58582 0.34350 -0.018837 -0.018501 0.007935 10.41467 6.58582 9.03537 0.018837 -0.018501 -0.007935 21.10233 2.96411 1.44932 -0.007381 -0.010015 -0.010042 17.41385 2.96411 7.84499 0.007381 -0.010015 0.010042 7.57223 5.05446 7.88727 0.007381 0.010015 0.010042 11.26071 5.05446 1.49161 -0.007381 0.010015 -0.010042 22.61812 5.35975 4.89558 0.010305 -0.001501 -0.010400 15.89807 5.35975 4.39873 -0.010305 -0.001501 0.010400 6.05644 2.65881 4.44101 -0.010305 0.001501 0.010400 12.77650 2.65881 4.93787 0.010305 0.001501 -0.010400 3.40625 2.70087 0.15252 -0.002028 0.006739 0.014567 15.42669 2.70087 9.22635 0.002028 0.006739 -0.014567 25.26832 5.31770 9.18407 0.002028 -0.006739 -0.014567 13.24787 5.31770 0.11024 -0.002028 -0.006739 0.014567 0.59624 0.00000 1.99920 -0.024890 -0.000000 0.011347 18.23670 0.00000 7.37968 0.024890 -0.000000 -0.011347 9.96780 0.00000 6.64290 0.012835 -0.000000 0.014190 8.86514 0.00000 2.73598 -0.012835 -0.000000 -0.014190 3.64030 2.74146 6.11499 0.000118 -0.002787 0.007987 15.19264 2.74146 3.26389 -0.000118 -0.002787 -0.007987 25.03427 5.27711 3.22161 -0.000118 0.002787 -0.007987 13.48192 5.27711 6.07270 0.000118 0.002787 0.007987 20.20028 5.82505 1.56571 -0.015910 0.007758 0.007492 18.31591 5.82505 7.72860 0.015910 0.007758 -0.007492 8.47428 2.19352 7.77088 0.015910 -0.007758 -0.007492 10.35866 2.19352 1.60799 -0.015910 -0.007758 0.007492 19.81132 2.38804 6.03170 0.008186 -0.010644 0.001380 18.70487 2.38804 3.26261 -0.008186 -0.010644 -0.001380 8.86324 5.63053 3.30489 -0.008186 0.010644 -0.001380 9.96970 5.63053 6.07398 0.008186 0.010644 0.001380 3.58113 3.00596 3.19646 0.001217 -0.004672 0.005008 15.25181 3.00596 6.18242 -0.001217 -0.004672 -0.005008 25.09344 5.01261 6.14014 -0.001217 0.004672 -0.005008 13.42275 5.01261 3.15418 0.001217 0.004672 0.005008 12.31662 0.00000 7.80478 -0.008770 -0.000000 0.012912 6.51632 0.00000 1.57409 0.008770 -0.000000 -0.012912 1.54227 0.00000 2.26335 -0.005951 -0.000000 0.007424 17.29067 0.00000 7.11553 0.005951 -0.000000 -0.007424 0.07460 0.00000 2.81752 -0.020119 -0.000000 0.009728 18.75834 0.00000 6.56136 0.020119 -0.000000 -0.009728 10.90276 0.00000 6.99223 0.006756 -0.000000 0.020746 7.93018 0.00000 2.38664 -0.006756 -0.000000 -0.020746 9.40794 0.00000 7.43737 -0.007383 -0.000000 -0.001346 9.42500 0.00000 1.94151 0.007383 -0.000000 0.001346 4.25916 2.44457 6.85338 -0.005646 0.004016 -0.014898 14.57378 2.44457 2.52549 0.005646 0.004016 0.014898 24.41541 5.57400 2.48321 0.005646 -0.004016 0.014898 14.10078 5.57400 6.81110 -0.005646 -0.004016 -0.014898 3.07534 1.95413 5.92234 -0.016339 0.004502 -0.001796 15.75760 1.95413 3.45654 0.016339 0.004502 0.001796 25.59923 6.06444 3.41426 0.016339 -0.004502 0.001796 12.91696 6.06444 5.88005 -0.016339 -0.004502 -0.001796 21.10325 5.80450 1.16083 -0.001983 -0.018465 -0.016455 17.41294 5.80450 8.13348 0.001983 -0.018465 0.016455 7.57132 2.21407 8.17576 0.001983 0.018465 0.016455 11.26162 2.21407 1.20311 -0.001983 0.018465 -0.016455 20.34988 6.27715 2.43150 0.010196 -0.009617 -0.017614 18.16630 6.27715 6.86281 -0.010196 -0.009617 0.017614 8.32468 1.74142 6.90510 -0.010196 0.009617 0.017614 10.50826 1.74142 2.47378 0.010196 0.009617 -0.017614 20.21254 2.69751 5.18842 0.010538 0.000012 0.002968 18.30365 2.69751 4.10589 -0.010538 0.000012 -0.002968 8.46203 5.32106 4.14817 -0.010538 -0.000012 -0.002968 10.37091 5.32106 5.23070 0.010538 -0.000012 0.002968 20.40294 1.68458 6.37774 -0.007144 -0.007487 0.005423 18.11324 1.68458 2.91657 0.007144 -0.007487 -0.005423 8.27162 6.33399 2.95885 0.007144 0.007487 -0.005423 10.56132 6.33399 6.42003 -0.007144 0.007487 0.005423 3.64360 2.01887 3.14679 0.007549 0.005934 0.009801 15.18934 2.01887 6.23209 -0.007549 0.005934 -0.009801 25.03096 5.99970 6.18981 -0.007549 -0.005934 -0.009801 13.48523 5.99970 3.10450 0.007549 -0.005934 0.009801 22.43918 3.21293 2.60240 -0.013202 0.000195 0.001004 16.07701 3.21293 6.69191 0.013202 0.000195 -0.001004 6.23539 4.80564 6.73419 0.013202 -0.000195 -0.001004 12.59755 4.80564 2.64468 -0.013202 -0.000195 0.001004 13.25802 0.00000 7.48468 -0.006203 -0.000000 0.013948 5.57492 0.00000 1.89419 0.006203 -0.000000 -0.013948 12.30215 0.00000 8.78613 -0.012402 -0.000000 0.008546 6.53079 0.00000 0.59274 0.012402 -0.000000 -0.008546 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3047749821 eV energy without entropy= -689.3047749821 energy(sigma->0) = -689.30477498 d Force = 0.1325268E-02[ 0.642E-03, 0.201E-02] d Energy = 0.1335019E-02-0.975E-05 d Force = 0.6160598E+00[ 0.615E+00, 0.617E+00] d Ewald = 0.1034820E+01-0.419E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001335 1 .order -0.001349 -0.002090 -0.000609 (g-gl).g = 0.477E-02 g.g = 0.517E-02 gl.gl = 0.556E-02 g(Force) = 0.512E-02 g(Stress)= 0.535E-04 ortho =-0.176E-04 gamma = 0.85741 trial = 0.40536 opt step = 0.57181 (harmonic = 0.57181) maximal distance =0.00785275 next E = -689.304914 (d E = -0.00147) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7624125E-03 (-0.1372784E-01) number of electron 560.0000055 magnetization augmentation part 35.1269882 magnetization free energy = -0.676717344975E+03 energy without entropy= -0.676717344975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2594380E-03 (-0.3178280E-03) number of electron 560.0000055 magnetization augmentation part 35.1283115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9576 0.9576 free energy = -0.676717604413E+03 energy without entropy= -0.676717604413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2225017E-04 (-0.6812836E-05) number of electron 560.0000055 magnetization augmentation part 35.1286580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4498 1.0493 1.8504 free energy = -0.676717582163E+03 energy without entropy= -0.676717582163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.4071873E-05 (-0.4648245E-05) number of electron 560.0000055 magnetization augmentation part 35.1286580 magnetization free energy = -0.676717578091E+03 energy without entropy= -0.676717578091E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3890 2 -35.3890 3 -34.8661 4 -34.8661 5 -34.8142 6 -34.8142 7 -34.8142 8 -34.8142 9 -38.9942 10 -38.7460 11 -38.8963 12 -38.8963 13 -38.8571 14 -38.8571 15 -38.8571 16 -38.8571 17 -95.1121 18 -95.1121 19 -95.1121 20 -95.1121 21 -94.6124 22 -94.6124 23 -94.6124 24 -94.6124 25 -93.8090 26 -93.8090 27 -93.4989 28 -93.4989 29 -93.1327 30 -93.1327 31 -93.1327 32 -93.1327 33 -74.2156 34 -74.2156 35 -74.2156 36 -74.2156 37 -74.6705 38 -74.6705 39 -74.6705 40 -74.6705 41 -74.5529 42 -74.5529 43 -74.5529 44 -74.5529 45 -74.8057 46 -74.8057 47 -74.8057 48 -74.8057 49 -74.2375 50 -74.2375 51 -74.2375 52 -74.2375 53 -74.3096 54 -74.3096 55 -74.3096 56 -74.3096 57 -74.6916 58 -74.6916 59 -74.6916 60 -74.6916 61 -73.9663 62 -73.9662 63 -73.9663 64 -73.9662 65 -74.9789 66 -74.9789 67 -74.8078 68 -74.8078 69 -75.0634 70 -75.0634 71 -75.0634 72 -75.0634 73 -74.6563 74 -74.6563 75 -74.6563 76 -74.6563 77 -75.1184 78 -75.1184 79 -75.1184 80 -75.1184 81 -74.9347 82 -74.9347 83 -74.9347 84 -74.9347 85 -75.0461 86 -75.0461 87 -38.5165 88 -38.5165 89 -38.9439 90 -38.9439 91 -37.9755 92 -37.9755 93 -38.8545 94 -38.8545 95 -38.1336 96 -38.1335 97 -38.1336 98 -38.1335 99 -38.6353 100 -38.6354 101 -38.6353 102 -38.6354 103 -38.0274 104 -38.0274 105 -38.0274 106 -38.0274 107 -38.3060 108 -38.3060 109 -38.3060 110 -38.3060 111 -38.6768 112 -38.6768 113 -38.6768 114 -38.6768 115 -38.6696 116 -38.6696 117 -38.6696 118 -38.6696 119 -38.4356 120 -38.4356 121 -38.4356 122 -38.4356 123 -38.1778 124 -38.1778 125 -38.1778 126 -38.1778 127 -38.5113 128 -38.5113 129 -38.7198 130 -38.7198 E-fermi : -0.0584 XC(G=0): -8.6424 alpha+bet : -7.8911 Fermi energy: -0.0583811094 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1103 2.00000 2 -28.1103 2.00000 3 -27.6124 2.00000 4 -27.6122 2.00000 5 -27.5537 2.00000 6 -27.5536 2.00000 7 -27.5470 2.00000 8 -27.5470 2.00000 9 -23.5704 2.00000 10 -23.5604 2.00000 11 -23.4954 2.00000 12 -23.4919 2.00000 13 -23.0476 2.00000 14 -23.0425 2.00000 15 -22.9907 2.00000 16 -22.9862 2.00000 17 -19.9346 2.00000 18 -19.9144 2.00000 19 -19.8598 2.00000 20 -19.8470 2.00000 21 -19.7955 2.00000 22 -19.7925 2.00000 23 -19.7708 2.00000 24 -19.7332 2.00000 25 -19.6737 2.00000 26 -19.6703 2.00000 27 -19.6610 2.00000 28 -19.6356 2.00000 29 -19.6268 2.00000 30 -19.6201 2.00000 31 -19.5786 2.00000 32 -19.5751 2.00000 33 -19.5577 2.00000 34 -19.5548 2.00000 35 -19.5335 2.00000 36 -19.4938 2.00000 37 -19.3676 2.00000 38 -19.3503 2.00000 39 -19.3312 2.00000 40 -19.3134 2.00000 41 -19.3100 2.00000 42 -19.3049 2.00000 43 -19.2492 2.00000 44 -19.2401 2.00000 45 -19.2307 2.00000 46 -19.2264 2.00000 47 -19.1959 2.00000 48 -19.1958 2.00000 49 -19.1475 2.00000 50 -19.1345 2.00000 51 -18.9057 2.00000 52 -18.8629 2.00000 53 -18.8432 2.00000 54 -18.8235 2.00000 55 -18.8117 2.00000 56 -18.7996 2.00000 57 -18.7755 2.00000 58 -18.7743 2.00000 59 -18.7459 2.00000 60 -18.7351 2.00000 61 -18.6941 2.00000 62 -18.6782 2.00000 63 -13.4851 2.00000 64 -13.4840 2.00000 65 -13.1064 2.00000 66 -13.1041 2.00000 67 -12.9074 2.00000 68 -12.9044 2.00000 69 -12.7674 2.00000 70 -12.7649 2.00000 71 -11.6300 2.00000 72 -11.6296 2.00000 73 -11.6101 2.00000 74 -11.6078 2.00000 75 -11.5739 2.00000 76 -11.5737 2.00000 77 -11.1715 2.00000 78 -11.1638 2.00000 79 -11.1481 2.00000 80 -11.1409 2.00000 81 -11.1286 2.00000 82 -11.1276 2.00000 83 -11.1203 2.00000 84 -11.1094 2.00000 85 -11.0981 2.00000 86 -11.0934 2.00000 87 -11.0754 2.00000 88 -11.0722 2.00000 89 -11.0490 2.00000 90 -11.0461 2.00000 91 -11.0458 2.00000 92 -11.0442 2.00000 93 -11.0343 2.00000 94 -11.0332 2.00000 95 -9.5893 2.00000 96 -9.4038 2.00000 97 -9.3512 2.00000 98 -9.1769 2.00000 99 -8.9833 2.00000 100 -8.7474 2.00000 101 -8.7416 2.00000 102 -8.6206 2.00000 103 -8.0701 2.00000 104 -7.9898 2.00000 105 -7.7832 2.00000 106 -7.7699 2.00000 107 -7.7560 2.00000 108 -7.7456 2.00000 109 -7.6753 2.00000 110 -7.6613 2.00000 111 -7.5560 2.00000 112 -7.5486 2.00000 113 -7.5061 2.00000 114 -7.4952 2.00000 115 -7.4817 2.00000 116 -7.4550 2.00000 117 -7.4202 2.00000 118 -7.4145 2.00000 119 -7.3875 2.00000 120 -7.2755 2.00000 121 -7.2723 2.00000 122 -7.2387 2.00000 123 -7.1510 2.00000 124 -7.1247 2.00000 125 -7.0623 2.00000 126 -7.0120 2.00000 127 -6.9851 2.00000 128 -6.8380 2.00000 129 -6.8356 2.00000 130 -6.7271 2.00000 131 -6.6929 2.00000 132 -6.6765 2.00000 133 -6.6686 2.00000 134 -6.6137 2.00000 135 -6.5625 2.00000 136 -6.5518 2.00000 137 -6.4130 2.00000 138 -6.3528 2.00000 139 -6.2742 2.00000 140 -6.2572 2.00000 141 -6.2348 2.00000 142 -6.1169 2.00000 143 -6.1123 2.00000 144 -6.1044 2.00000 145 -5.9016 2.00000 146 -5.8923 2.00000 147 -5.7174 2.00000 148 -5.6802 2.00000 149 -5.4390 2.00000 150 -5.3898 2.00000 151 -5.2416 2.00000 152 -5.2123 2.00000 153 -5.0234 2.00000 154 -4.9439 2.00000 155 -4.9437 2.00000 156 -4.8063 2.00000 157 -4.7965 2.00000 158 -4.7532 2.00000 159 -4.6552 2.00000 160 -4.6414 2.00000 161 -4.6147 2.00000 162 -4.5532 2.00000 163 -4.5162 2.00000 164 -4.4818 2.00000 165 -4.3489 2.00000 166 -4.3420 2.00000 167 -4.1526 2.00000 168 -4.1326 2.00000 169 -3.9084 2.00000 170 -3.7984 2.00000 171 -3.7979 2.00000 172 -3.7756 2.00000 173 -3.7005 2.00000 174 -3.6761 2.00000 175 -3.6130 2.00000 176 -3.5679 2.00000 177 -3.4903 2.00000 178 -3.4586 2.00000 179 -3.4556 2.00000 180 -3.3921 2.00000 181 -3.3326 2.00000 182 -3.2852 2.00000 183 -3.2673 2.00000 184 -3.2422 2.00000 185 -3.2291 2.00000 186 -3.2290 2.00000 187 -3.1851 2.00000 188 -3.1668 2.00000 189 -3.1026 2.00000 190 -3.0970 2.00000 191 -3.0936 2.00000 192 -3.0188 2.00000 193 -2.9470 2.00000 194 -2.9461 2.00000 195 -2.8826 2.00000 196 -2.8515 2.00000 197 -2.8341 2.00000 198 -2.8122 2.00000 199 -2.7725 2.00000 200 -2.7404 2.00000 201 -2.7381 2.00000 202 -2.7096 2.00000 203 -2.5582 2.00000 204 -2.5153 2.00000 205 -2.5144 2.00000 206 -2.4847 2.00000 207 -2.4792 2.00000 208 -2.4683 2.00000 209 -2.3752 2.00000 210 -2.3411 2.00000 211 -2.3263 2.00000 212 -2.3185 2.00000 213 -2.2785 2.00000 214 -2.2533 2.00000 215 -2.2408 2.00000 216 -2.2035 2.00000 217 -2.1574 2.00000 218 -2.1198 2.00000 219 -2.0027 2.00000 220 -1.9648 2.00000 221 -1.9326 2.00000 222 -1.9057 2.00000 223 -1.8243 2.00000 224 -1.8223 2.00000 225 -1.7956 2.00000 226 -1.7927 2.00000 227 -1.7609 2.00000 228 -1.6605 2.00000 229 -1.6499 2.00000 230 -1.6450 2.00000 231 -1.5993 2.00000 232 -1.5809 2.00000 233 -1.5572 2.00000 234 -1.5516 2.00000 235 -1.4330 2.00000 236 -1.4203 2.00000 237 -1.3885 2.00000 238 -1.3737 2.00000 239 -1.3514 2.00000 240 -1.3445 2.00000 241 -1.3125 2.00000 242 -1.3085 2.00000 243 -1.2940 2.00000 244 -1.2856 2.00000 245 -1.2473 2.00000 246 -1.2282 2.00000 247 -1.2084 2.00000 248 -1.1920 2.00000 249 -1.1606 2.00000 250 -1.1441 2.00000 251 -1.1045 2.00000 252 -1.0733 2.00000 253 -1.0717 2.00000 254 -1.0603 2.00000 255 -1.0349 2.00000 256 -0.9878 2.00000 257 -0.9784 2.00000 258 -0.9404 2.00000 259 -0.9268 2.00000 260 -0.9114 2.00000 261 -0.8980 2.00000 262 -0.8888 2.00000 263 -0.8824 2.00000 264 -0.8813 2.00000 265 -0.8526 2.00000 266 -0.8389 2.00000 267 -0.7820 2.00000 268 -0.7373 2.00000 269 -0.7056 2.00000 270 -0.6653 2.00000 271 -0.6483 2.00000 272 -0.6360 2.00000 273 -0.6186 2.00000 274 -0.6146 2.00000 275 -0.5768 2.00000 276 -0.5567 2.00000 277 -0.4715 2.00000 278 -0.4703 2.00000 279 -0.3768 2.00000 280 -0.3367 2.00000 281 4.6536 0.00000 282 5.7819 0.00000 283 5.9299 0.00000 284 6.3826 0.00000 285 6.3957 0.00000 286 6.5438 0.00000 287 6.5510 0.00000 288 6.6774 0.00000 289 6.8373 0.00000 290 6.8893 0.00000 291 7.1024 0.00000 292 7.1408 0.00000 293 7.1833 0.00000 294 7.2356 0.00000 295 7.2738 0.00000 296 7.3293 0.00000 297 7.3533 0.00000 298 7.3975 0.00000 299 7.6506 0.00000 300 7.6952 0.00000 301 7.7243 0.00000 302 7.7325 0.00000 303 7.7387 0.00000 304 7.7766 0.00000 305 7.7893 0.00000 306 7.8525 0.00000 307 7.8761 0.00000 308 7.9030 0.00000 309 7.9095 0.00000 310 7.9478 0.00000 311 7.9658 0.00000 312 7.9722 0.00000 313 7.9998 0.00000 314 8.0395 0.00000 315 8.1039 0.00000 316 8.1046 0.00000 317 8.1178 0.00000 318 8.1802 0.00000 319 8.1914 0.00000 320 8.1930 0.00000 321 8.2413 0.00000 322 8.2797 0.00000 323 8.3092 0.00000 324 8.4200 0.00000 325 8.4315 0.00000 326 8.4328 0.00000 327 8.4384 0.00000 328 8.4387 0.00000 329 8.5329 0.00000 330 8.5437 0.00000 331 8.6279 0.00000 332 8.6395 0.00000 333 8.6471 0.00000 334 8.6966 0.00000 335 8.7120 0.00000 336 8.7737 0.00000 337 8.8141 0.00000 338 8.8371 0.00000 339 8.9041 0.00000 340 8.9235 0.00000 341 8.9246 0.00000 342 8.9533 0.00000 343 8.9976 0.00000 344 9.0257 0.00000 345 9.0383 0.00000 346 9.1053 0.00000 347 9.1215 0.00000 348 9.1334 0.00000 349 9.1669 0.00000 350 9.1969 0.00000 351 9.2103 0.00000 352 9.2430 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1103 2.00000 2 -28.1103 2.00000 3 -27.6123 2.00000 4 -27.6123 2.00000 5 -27.5536 2.00000 6 -27.5536 2.00000 7 -27.5470 2.00000 8 -27.5470 2.00000 9 -23.5696 2.00000 10 -23.5612 2.00000 11 -23.4962 2.00000 12 -23.4910 2.00000 13 -23.0482 2.00000 14 -23.0420 2.00000 15 -22.9900 2.00000 16 -22.9868 2.00000 17 -19.9297 2.00000 18 -19.9204 2.00000 19 -19.8575 2.00000 20 -19.8463 2.00000 21 -19.7952 2.00000 22 -19.7945 2.00000 23 -19.7691 2.00000 24 -19.7381 2.00000 25 -19.6717 2.00000 26 -19.6699 2.00000 27 -19.6583 2.00000 28 -19.6328 2.00000 29 -19.6315 2.00000 30 -19.6184 2.00000 31 -19.5826 2.00000 32 -19.5778 2.00000 33 -19.5557 2.00000 34 -19.5542 2.00000 35 -19.5328 2.00000 36 -19.4929 2.00000 37 -19.3667 2.00000 38 -19.3512 2.00000 39 -19.3308 2.00000 40 -19.3113 2.00000 41 -19.3112 2.00000 42 -19.3057 2.00000 43 -19.2445 2.00000 44 -19.2401 2.00000 45 -19.2380 2.00000 46 -19.2264 2.00000 47 -19.1994 2.00000 48 -19.1892 2.00000 49 -19.1445 2.00000 50 -19.1381 2.00000 51 -18.9056 2.00000 52 -18.8634 2.00000 53 -18.8432 2.00000 54 -18.8241 2.00000 55 -18.8118 2.00000 56 -18.7987 2.00000 57 -18.7753 2.00000 58 -18.7736 2.00000 59 -18.7463 2.00000 60 -18.7352 2.00000 61 -18.6944 2.00000 62 -18.6781 2.00000 63 -13.4848 2.00000 64 -13.4843 2.00000 65 -13.1065 2.00000 66 -13.1037 2.00000 67 -12.9062 2.00000 68 -12.9057 2.00000 69 -12.7663 2.00000 70 -12.7658 2.00000 71 -11.6302 2.00000 72 -11.6297 2.00000 73 -11.6094 2.00000 74 -11.6085 2.00000 75 -11.5738 2.00000 76 -11.5737 2.00000 77 -11.1683 2.00000 78 -11.1681 2.00000 79 -11.1457 2.00000 80 -11.1453 2.00000 81 -11.1247 2.00000 82 -11.1239 2.00000 83 -11.1190 2.00000 84 -11.1179 2.00000 85 -11.0944 2.00000 86 -11.0942 2.00000 87 -11.0740 2.00000 88 -11.0739 2.00000 89 -11.0482 2.00000 90 -11.0479 2.00000 91 -11.0449 2.00000 92 -11.0449 2.00000 93 -11.0337 2.00000 94 -11.0336 2.00000 95 -9.5832 2.00000 96 -9.4135 2.00000 97 -9.3465 2.00000 98 -9.1898 2.00000 99 -8.9456 2.00000 100 -8.7913 2.00000 101 -8.7330 2.00000 102 -8.6132 2.00000 103 -8.0421 2.00000 104 -8.0198 2.00000 105 -7.7935 2.00000 106 -7.7772 2.00000 107 -7.7374 2.00000 108 -7.7223 2.00000 109 -7.6879 2.00000 110 -7.6262 2.00000 111 -7.6064 2.00000 112 -7.5406 2.00000 113 -7.5290 2.00000 114 -7.5185 2.00000 115 -7.4625 2.00000 116 -7.4256 2.00000 117 -7.4075 2.00000 118 -7.4033 2.00000 119 -7.3780 2.00000 120 -7.3205 2.00000 121 -7.2591 2.00000 122 -7.2088 2.00000 123 -7.1668 2.00000 124 -7.1396 2.00000 125 -7.0461 2.00000 126 -7.0130 2.00000 127 -6.9679 2.00000 128 -6.9607 2.00000 129 -6.7872 2.00000 130 -6.7215 2.00000 131 -6.6781 2.00000 132 -6.6692 2.00000 133 -6.6463 2.00000 134 -6.6073 2.00000 135 -6.5607 2.00000 136 -6.5488 2.00000 137 -6.4372 2.00000 138 -6.3443 2.00000 139 -6.2812 2.00000 140 -6.2493 2.00000 141 -6.2455 2.00000 142 -6.1208 2.00000 143 -6.1082 2.00000 144 -6.1047 2.00000 145 -5.9098 2.00000 146 -5.8847 2.00000 147 -5.7096 2.00000 148 -5.6868 2.00000 149 -5.4212 2.00000 150 -5.4008 2.00000 151 -5.2671 2.00000 152 -5.2106 2.00000 153 -5.0019 2.00000 154 -4.9804 2.00000 155 -4.8664 2.00000 156 -4.8239 2.00000 157 -4.7564 2.00000 158 -4.7291 2.00000 159 -4.7134 2.00000 160 -4.6563 2.00000 161 -4.6339 2.00000 162 -4.5507 2.00000 163 -4.4937 2.00000 164 -4.4901 2.00000 165 -4.3609 2.00000 166 -4.3478 2.00000 167 -4.1597 2.00000 168 -4.1282 2.00000 169 -3.9224 2.00000 170 -3.8081 2.00000 171 -3.7884 2.00000 172 -3.7608 2.00000 173 -3.6933 2.00000 174 -3.6823 2.00000 175 -3.6179 2.00000 176 -3.5890 2.00000 177 -3.4768 2.00000 178 -3.4720 2.00000 179 -3.4535 2.00000 180 -3.4074 2.00000 181 -3.3288 2.00000 182 -3.2884 2.00000 183 -3.2607 2.00000 184 -3.2460 2.00000 185 -3.1983 2.00000 186 -3.1967 2.00000 187 -3.1737 2.00000 188 -3.1502 2.00000 189 -3.1454 2.00000 190 -3.1019 2.00000 191 -3.0788 2.00000 192 -3.0122 2.00000 193 -2.9593 2.00000 194 -2.9397 2.00000 195 -2.9274 2.00000 196 -2.8558 2.00000 197 -2.8356 2.00000 198 -2.7827 2.00000 199 -2.7528 2.00000 200 -2.7500 2.00000 201 -2.7465 2.00000 202 -2.6934 2.00000 203 -2.5284 2.00000 204 -2.5178 2.00000 205 -2.5117 2.00000 206 -2.4993 2.00000 207 -2.4787 2.00000 208 -2.4777 2.00000 209 -2.3865 2.00000 210 -2.3438 2.00000 211 -2.3202 2.00000 212 -2.3149 2.00000 213 -2.2725 2.00000 214 -2.2488 2.00000 215 -2.2444 2.00000 216 -2.2102 2.00000 217 -2.1492 2.00000 218 -2.1290 2.00000 219 -1.9907 2.00000 220 -1.9665 2.00000 221 -1.9546 2.00000 222 -1.9350 2.00000 223 -1.8397 2.00000 224 -1.8213 2.00000 225 -1.7885 2.00000 226 -1.7707 2.00000 227 -1.7261 2.00000 228 -1.6779 2.00000 229 -1.6546 2.00000 230 -1.6542 2.00000 231 -1.5859 2.00000 232 -1.5795 2.00000 233 -1.5703 2.00000 234 -1.5181 2.00000 235 -1.4680 2.00000 236 -1.4016 2.00000 237 -1.3851 2.00000 238 -1.3803 2.00000 239 -1.3477 2.00000 240 -1.3423 2.00000 241 -1.3314 2.00000 242 -1.3142 2.00000 243 -1.2846 2.00000 244 -1.2633 2.00000 245 -1.2491 2.00000 246 -1.2487 2.00000 247 -1.1908 2.00000 248 -1.1871 2.00000 249 -1.1755 2.00000 250 -1.1238 2.00000 251 -1.0993 2.00000 252 -1.0965 2.00000 253 -1.0803 2.00000 254 -1.0616 2.00000 255 -1.0447 2.00000 256 -0.9834 2.00000 257 -0.9680 2.00000 258 -0.9405 2.00000 259 -0.9395 2.00000 260 -0.9161 2.00000 261 -0.9126 2.00000 262 -0.8938 2.00000 263 -0.8858 2.00000 264 -0.8833 2.00000 265 -0.8161 2.00000 266 -0.8116 2.00000 267 -0.7898 2.00000 268 -0.7295 2.00000 269 -0.6957 2.00000 270 -0.6649 2.00000 271 -0.6572 2.00000 272 -0.6418 2.00000 273 -0.6308 2.00000 274 -0.6181 2.00000 275 -0.5731 2.00000 276 -0.5670 2.00000 277 -0.5174 2.00000 278 -0.3952 2.00000 279 -0.3878 2.00000 280 -0.3624 2.00000 281 5.0332 0.00000 282 5.1367 0.00000 283 6.1020 0.00000 284 6.1412 0.00000 285 6.5068 0.00000 286 6.5409 0.00000 287 6.5519 0.00000 288 6.7562 0.00000 289 6.9381 0.00000 290 7.0775 0.00000 291 7.0835 0.00000 292 7.1250 0.00000 293 7.2430 0.00000 294 7.2661 0.00000 295 7.3063 0.00000 296 7.3716 0.00000 297 7.3965 0.00000 298 7.5422 0.00000 299 7.5439 0.00000 300 7.5904 0.00000 301 7.6370 0.00000 302 7.6761 0.00000 303 7.7416 0.00000 304 7.7538 0.00000 305 7.7999 0.00000 306 7.8046 0.00000 307 7.8460 0.00000 308 7.8854 0.00000 309 7.9008 0.00000 310 7.9188 0.00000 311 7.9559 0.00000 312 7.9604 0.00000 313 8.0304 0.00000 314 8.0328 0.00000 315 8.0641 0.00000 316 8.0817 0.00000 317 8.1586 0.00000 318 8.1945 0.00000 319 8.2155 0.00000 320 8.2492 0.00000 321 8.2647 0.00000 322 8.2879 0.00000 323 8.3436 0.00000 324 8.3454 0.00000 325 8.3747 0.00000 326 8.4017 0.00000 327 8.4153 0.00000 328 8.4379 0.00000 329 8.5065 0.00000 330 8.5385 0.00000 331 8.5806 0.00000 332 8.5868 0.00000 333 8.6500 0.00000 334 8.7347 0.00000 335 8.7402 0.00000 336 8.8239 0.00000 337 8.8331 0.00000 338 8.8411 0.00000 339 8.8616 0.00000 340 8.9316 0.00000 341 8.9565 0.00000 342 8.9584 0.00000 343 8.9842 0.00000 344 8.9947 0.00000 345 9.0401 0.00000 346 9.0695 0.00000 347 9.1461 0.00000 348 9.1640 0.00000 349 9.1989 0.00000 350 9.2249 0.00000 351 9.2356 0.00000 352 9.2497 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1103 2.00000 2 -28.1103 2.00000 3 -27.6124 2.00000 4 -27.6123 2.00000 5 -27.5537 2.00000 6 -27.5536 2.00000 7 -27.5470 2.00000 8 -27.5470 2.00000 9 -23.5689 2.00000 10 -23.5620 2.00000 11 -23.4971 2.00000 12 -23.4902 2.00000 13 -23.0488 2.00000 14 -23.0414 2.00000 15 -22.9895 2.00000 16 -22.9874 2.00000 17 -19.9363 2.00000 18 -19.9121 2.00000 19 -19.8578 2.00000 20 -19.8462 2.00000 21 -19.7970 2.00000 22 -19.7942 2.00000 23 -19.7659 2.00000 24 -19.7424 2.00000 25 -19.6759 2.00000 26 -19.6626 2.00000 27 -19.6589 2.00000 28 -19.6326 2.00000 29 -19.6319 2.00000 30 -19.6235 2.00000 31 -19.5822 2.00000 32 -19.5778 2.00000 33 -19.5550 2.00000 34 -19.5533 2.00000 35 -19.5336 2.00000 36 -19.4918 2.00000 37 -19.3636 2.00000 38 -19.3527 2.00000 39 -19.3310 2.00000 40 -19.3176 2.00000 41 -19.3090 2.00000 42 -19.3025 2.00000 43 -19.2428 2.00000 44 -19.2407 2.00000 45 -19.2340 2.00000 46 -19.2340 2.00000 47 -19.2026 2.00000 48 -19.1828 2.00000 49 -19.1421 2.00000 50 -19.1421 2.00000 51 -18.9053 2.00000 52 -18.8641 2.00000 53 -18.8430 2.00000 54 -18.8251 2.00000 55 -18.8116 2.00000 56 -18.7979 2.00000 57 -18.7755 2.00000 58 -18.7730 2.00000 59 -18.7466 2.00000 60 -18.7352 2.00000 61 -18.6948 2.00000 62 -18.6780 2.00000 63 -13.4856 2.00000 64 -13.4835 2.00000 65 -13.1067 2.00000 66 -13.1034 2.00000 67 -12.9069 2.00000 68 -12.9049 2.00000 69 -12.7678 2.00000 70 -12.7642 2.00000 71 -11.6309 2.00000 72 -11.6294 2.00000 73 -11.6092 2.00000 74 -11.6087 2.00000 75 -11.5739 2.00000 76 -11.5736 2.00000 77 -11.1711 2.00000 78 -11.1641 2.00000 79 -11.1485 2.00000 80 -11.1403 2.00000 81 -11.1287 2.00000 82 -11.1279 2.00000 83 -11.1197 2.00000 84 -11.1107 2.00000 85 -11.0991 2.00000 86 -11.0930 2.00000 87 -11.0755 2.00000 88 -11.0719 2.00000 89 -11.0496 2.00000 90 -11.0470 2.00000 91 -11.0452 2.00000 92 -11.0436 2.00000 93 -11.0343 2.00000 94 -11.0333 2.00000 95 -9.5835 2.00000 96 -9.4059 2.00000 97 -9.3490 2.00000 98 -9.1848 2.00000 99 -8.9523 2.00000 100 -8.7850 2.00000 101 -8.7845 2.00000 102 -8.5655 2.00000 103 -8.0585 2.00000 104 -7.9831 2.00000 105 -7.8053 2.00000 106 -7.8050 2.00000 107 -7.7265 2.00000 108 -7.7123 2.00000 109 -7.6962 2.00000 110 -7.6615 2.00000 111 -7.5970 2.00000 112 -7.5283 2.00000 113 -7.4972 2.00000 114 -7.4872 2.00000 115 -7.4633 2.00000 116 -7.4611 2.00000 117 -7.4233 2.00000 118 -7.3843 2.00000 119 -7.3618 2.00000 120 -7.3357 2.00000 121 -7.2610 2.00000 122 -7.2294 2.00000 123 -7.1871 2.00000 124 -7.1320 2.00000 125 -7.0613 2.00000 126 -7.0052 2.00000 127 -6.9393 2.00000 128 -6.9123 2.00000 129 -6.8657 2.00000 130 -6.7302 2.00000 131 -6.6671 2.00000 132 -6.6639 2.00000 133 -6.6473 2.00000 134 -6.5839 2.00000 135 -6.5696 2.00000 136 -6.5395 2.00000 137 -6.4165 2.00000 138 -6.3742 2.00000 139 -6.2773 2.00000 140 -6.2495 2.00000 141 -6.2415 2.00000 142 -6.1184 2.00000 143 -6.1169 2.00000 144 -6.0995 2.00000 145 -5.9200 2.00000 146 -5.8767 2.00000 147 -5.7009 2.00000 148 -5.6900 2.00000 149 -5.4539 2.00000 150 -5.3571 2.00000 151 -5.2898 2.00000 152 -5.2091 2.00000 153 -5.0305 2.00000 154 -4.9519 2.00000 155 -4.8741 2.00000 156 -4.7893 2.00000 157 -4.7237 2.00000 158 -4.7192 2.00000 159 -4.6999 2.00000 160 -4.6964 2.00000 161 -4.6492 2.00000 162 -4.5691 2.00000 163 -4.5468 2.00000 164 -4.4332 2.00000 165 -4.3662 2.00000 166 -4.3557 2.00000 167 -4.1638 2.00000 168 -4.1238 2.00000 169 -3.9389 2.00000 170 -3.7890 2.00000 171 -3.7789 2.00000 172 -3.7748 2.00000 173 -3.7136 2.00000 174 -3.6849 2.00000 175 -3.5964 2.00000 176 -3.5699 2.00000 177 -3.4866 2.00000 178 -3.4826 2.00000 179 -3.4301 2.00000 180 -3.4156 2.00000 181 -3.3429 2.00000 182 -3.2971 2.00000 183 -3.2486 2.00000 184 -3.2476 2.00000 185 -3.2149 2.00000 186 -3.1842 2.00000 187 -3.1820 2.00000 188 -3.1603 2.00000 189 -3.1151 2.00000 190 -3.1070 2.00000 191 -3.0655 2.00000 192 -3.0576 2.00000 193 -2.9627 2.00000 194 -2.9249 2.00000 195 -2.8841 2.00000 196 -2.8474 2.00000 197 -2.8156 2.00000 198 -2.7816 2.00000 199 -2.7791 2.00000 200 -2.7731 2.00000 201 -2.7227 2.00000 202 -2.6941 2.00000 203 -2.5566 2.00000 204 -2.5243 2.00000 205 -2.5038 2.00000 206 -2.4872 2.00000 207 -2.4847 2.00000 208 -2.4497 2.00000 209 -2.3961 2.00000 210 -2.3522 2.00000 211 -2.3436 2.00000 212 -2.2844 2.00000 213 -2.2526 2.00000 214 -2.2497 2.00000 215 -2.2495 2.00000 216 -2.2202 2.00000 217 -2.1441 2.00000 218 -2.1421 2.00000 219 -2.0048 2.00000 220 -1.9763 2.00000 221 -1.9247 2.00000 222 -1.8766 2.00000 223 -1.8454 2.00000 224 -1.8346 2.00000 225 -1.8344 2.00000 226 -1.7916 2.00000 227 -1.7340 2.00000 228 -1.6798 2.00000 229 -1.6568 2.00000 230 -1.6283 2.00000 231 -1.5896 2.00000 232 -1.5885 2.00000 233 -1.5733 2.00000 234 -1.5057 2.00000 235 -1.4410 2.00000 236 -1.4396 2.00000 237 -1.3860 2.00000 238 -1.3762 2.00000 239 -1.3580 2.00000 240 -1.3364 2.00000 241 -1.3318 2.00000 242 -1.3208 2.00000 243 -1.3159 2.00000 244 -1.2608 2.00000 245 -1.2521 2.00000 246 -1.2259 2.00000 247 -1.2138 2.00000 248 -1.1761 2.00000 249 -1.1583 2.00000 250 -1.1395 2.00000 251 -1.1043 2.00000 252 -1.0671 2.00000 253 -1.0595 2.00000 254 -1.0478 2.00000 255 -1.0201 2.00000 256 -0.9909 2.00000 257 -0.9816 2.00000 258 -0.9609 2.00000 259 -0.9609 2.00000 260 -0.9336 2.00000 261 -0.9121 2.00000 262 -0.8903 2.00000 263 -0.8853 2.00000 264 -0.8628 2.00000 265 -0.8207 2.00000 266 -0.7959 2.00000 267 -0.7839 2.00000 268 -0.7313 2.00000 269 -0.6928 2.00000 270 -0.6890 2.00000 271 -0.6580 2.00000 272 -0.6376 2.00000 273 -0.6306 2.00000 274 -0.6139 2.00000 275 -0.5778 2.00000 276 -0.5635 2.00000 277 -0.5050 2.00000 278 -0.4439 2.00000 279 -0.3830 2.00000 280 -0.3301 2.00000 281 5.2438 0.00000 282 5.3568 0.00000 283 5.3892 0.00000 284 6.0249 0.00000 285 6.4792 0.00000 286 6.6230 0.00000 287 6.8279 0.00000 288 6.8362 0.00000 289 7.0093 0.00000 290 7.1010 0.00000 291 7.1233 0.00000 292 7.1562 0.00000 293 7.1694 0.00000 294 7.3560 0.00000 295 7.3586 0.00000 296 7.3702 0.00000 297 7.3931 0.00000 298 7.4537 0.00000 299 7.5806 0.00000 300 7.5821 0.00000 301 7.6272 0.00000 302 7.6809 0.00000 303 7.7055 0.00000 304 7.7169 0.00000 305 7.7843 0.00000 306 7.8097 0.00000 307 7.8395 0.00000 308 7.8480 0.00000 309 7.8866 0.00000 310 7.8970 0.00000 311 7.9367 0.00000 312 7.9648 0.00000 313 8.0298 0.00000 314 8.0319 0.00000 315 8.1088 0.00000 316 8.1197 0.00000 317 8.1696 0.00000 318 8.1863 0.00000 319 8.2063 0.00000 320 8.2133 0.00000 321 8.2313 0.00000 322 8.2587 0.00000 323 8.3754 0.00000 324 8.3962 0.00000 325 8.4012 0.00000 326 8.4301 0.00000 327 8.4601 0.00000 328 8.4995 0.00000 329 8.5041 0.00000 330 8.5338 0.00000 331 8.5754 0.00000 332 8.6214 0.00000 333 8.6964 0.00000 334 8.7404 0.00000 335 8.7570 0.00000 336 8.7637 0.00000 337 8.7861 0.00000 338 8.8112 0.00000 339 8.8130 0.00000 340 8.8426 0.00000 341 8.8490 0.00000 342 8.9156 0.00000 343 8.9439 0.00000 344 9.0044 0.00000 345 9.0398 0.00000 346 9.0492 0.00000 347 9.0599 0.00000 348 9.1011 0.00000 349 9.1313 0.00000 350 9.2000 0.00000 351 9.3001 0.00000 352 9.3027 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1103 2.00000 2 -28.1103 2.00000 3 -27.6124 2.00000 4 -27.6122 2.00000 5 -27.5537 2.00000 6 -27.5535 2.00000 7 -27.5470 2.00000 8 -27.5470 2.00000 9 -23.5702 2.00000 10 -23.5602 2.00000 11 -23.4953 2.00000 12 -23.4918 2.00000 13 -23.0477 2.00000 14 -23.0427 2.00000 15 -22.9907 2.00000 16 -22.9862 2.00000 17 -19.9391 2.00000 18 -19.9192 2.00000 19 -19.8568 2.00000 20 -19.8499 2.00000 21 -19.7948 2.00000 22 -19.7935 2.00000 23 -19.7702 2.00000 24 -19.7246 2.00000 25 -19.6770 2.00000 26 -19.6700 2.00000 27 -19.6399 2.00000 28 -19.6383 2.00000 29 -19.6318 2.00000 30 -19.6256 2.00000 31 -19.5805 2.00000 32 -19.5760 2.00000 33 -19.5577 2.00000 34 -19.5531 2.00000 35 -19.5447 2.00000 36 -19.4812 2.00000 37 -19.3662 2.00000 38 -19.3496 2.00000 39 -19.3315 2.00000 40 -19.3124 2.00000 41 -19.3083 2.00000 42 -19.3061 2.00000 43 -19.2494 2.00000 44 -19.2399 2.00000 45 -19.2335 2.00000 46 -19.2131 2.00000 47 -19.1967 2.00000 48 -19.1886 2.00000 49 -19.1578 2.00000 50 -19.1412 2.00000 51 -18.9057 2.00000 52 -18.8637 2.00000 53 -18.8445 2.00000 54 -18.8259 2.00000 55 -18.8124 2.00000 56 -18.7994 2.00000 57 -18.7774 2.00000 58 -18.7747 2.00000 59 -18.7456 2.00000 60 -18.7346 2.00000 61 -18.6939 2.00000 62 -18.6779 2.00000 63 -13.4894 2.00000 64 -13.4891 2.00000 65 -13.0983 2.00000 66 -13.0950 2.00000 67 -12.9088 2.00000 68 -12.9054 2.00000 69 -12.7679 2.00000 70 -12.7636 2.00000 71 -11.6307 2.00000 72 -11.6304 2.00000 73 -11.6101 2.00000 74 -11.6083 2.00000 75 -11.5752 2.00000 76 -11.5746 2.00000 77 -11.1724 2.00000 78 -11.1648 2.00000 79 -11.1486 2.00000 80 -11.1413 2.00000 81 -11.1284 2.00000 82 -11.1274 2.00000 83 -11.1208 2.00000 84 -11.1106 2.00000 85 -11.0983 2.00000 86 -11.0933 2.00000 87 -11.0754 2.00000 88 -11.0726 2.00000 89 -11.0480 2.00000 90 -11.0474 2.00000 91 -11.0462 2.00000 92 -11.0441 2.00000 93 -11.0346 2.00000 94 -11.0336 2.00000 95 -9.5641 2.00000 96 -9.3697 2.00000 97 -9.3250 2.00000 98 -9.1456 2.00000 99 -9.0067 2.00000 100 -8.8042 2.00000 101 -8.7990 2.00000 102 -8.6535 2.00000 103 -8.0326 2.00000 104 -7.9900 2.00000 105 -7.8166 2.00000 106 -7.7685 2.00000 107 -7.7562 2.00000 108 -7.7472 2.00000 109 -7.6946 2.00000 110 -7.6792 2.00000 111 -7.5654 2.00000 112 -7.5420 2.00000 113 -7.5172 2.00000 114 -7.5166 2.00000 115 -7.4587 2.00000 116 -7.4414 2.00000 117 -7.4281 2.00000 118 -7.3797 2.00000 119 -7.3449 2.00000 120 -7.3000 2.00000 121 -7.2899 2.00000 122 -7.2594 2.00000 123 -7.1284 2.00000 124 -7.1257 2.00000 125 -7.0521 2.00000 126 -6.9612 2.00000 127 -6.9548 2.00000 128 -6.9472 2.00000 129 -6.7733 2.00000 130 -6.7420 2.00000 131 -6.6775 2.00000 132 -6.6551 2.00000 133 -6.6446 2.00000 134 -6.6021 2.00000 135 -6.5930 2.00000 136 -6.5011 2.00000 137 -6.4499 2.00000 138 -6.3306 2.00000 139 -6.2717 2.00000 140 -6.2572 2.00000 141 -6.2395 2.00000 142 -6.1630 2.00000 143 -6.1419 2.00000 144 -6.0766 2.00000 145 -5.9078 2.00000 146 -5.8906 2.00000 147 -5.7255 2.00000 148 -5.6694 2.00000 149 -5.4368 2.00000 150 -5.3687 2.00000 151 -5.2108 2.00000 152 -5.1996 2.00000 153 -5.0517 2.00000 154 -4.9665 2.00000 155 -4.9314 2.00000 156 -4.7963 2.00000 157 -4.7747 2.00000 158 -4.7708 2.00000 159 -4.6711 2.00000 160 -4.6565 2.00000 161 -4.6118 2.00000 162 -4.5882 2.00000 163 -4.5270 2.00000 164 -4.4316 2.00000 165 -4.3279 2.00000 166 -4.2849 2.00000 167 -4.2371 2.00000 168 -4.2049 2.00000 169 -3.8919 2.00000 170 -3.8669 2.00000 171 -3.8089 2.00000 172 -3.7718 2.00000 173 -3.6740 2.00000 174 -3.6667 2.00000 175 -3.6042 2.00000 176 -3.5614 2.00000 177 -3.4157 2.00000 178 -3.3757 2.00000 179 -3.3375 2.00000 180 -3.3252 2.00000 181 -3.2820 2.00000 182 -3.2724 2.00000 183 -3.2639 2.00000 184 -3.2299 2.00000 185 -3.2093 2.00000 186 -3.1888 2.00000 187 -3.1726 2.00000 188 -3.1700 2.00000 189 -3.1540 2.00000 190 -3.1450 2.00000 191 -3.0633 2.00000 192 -3.0569 2.00000 193 -3.0202 2.00000 194 -3.0134 2.00000 195 -2.8902 2.00000 196 -2.8572 2.00000 197 -2.8504 2.00000 198 -2.8396 2.00000 199 -2.8218 2.00000 200 -2.7658 2.00000 201 -2.7272 2.00000 202 -2.6838 2.00000 203 -2.5734 2.00000 204 -2.5691 2.00000 205 -2.5688 2.00000 206 -2.5560 2.00000 207 -2.4871 2.00000 208 -2.4849 2.00000 209 -2.3673 2.00000 210 -2.3439 2.00000 211 -2.2820 2.00000 212 -2.2796 2.00000 213 -2.2744 2.00000 214 -2.2428 2.00000 215 -2.2198 2.00000 216 -2.2192 2.00000 217 -2.1815 2.00000 218 -2.0948 2.00000 219 -1.9927 2.00000 220 -1.9439 2.00000 221 -1.8718 2.00000 222 -1.8660 2.00000 223 -1.8215 2.00000 224 -1.8036 2.00000 225 -1.7976 2.00000 226 -1.7604 2.00000 227 -1.7470 2.00000 228 -1.7023 2.00000 229 -1.6311 2.00000 230 -1.6162 2.00000 231 -1.5989 2.00000 232 -1.5854 2.00000 233 -1.5653 2.00000 234 -1.5375 2.00000 235 -1.4464 2.00000 236 -1.4426 2.00000 237 -1.4276 2.00000 238 -1.3726 2.00000 239 -1.3651 2.00000 240 -1.3298 2.00000 241 -1.3127 2.00000 242 -1.2997 2.00000 243 -1.2753 2.00000 244 -1.2748 2.00000 245 -1.2646 2.00000 246 -1.2279 2.00000 247 -1.2180 2.00000 248 -1.2007 2.00000 249 -1.1419 2.00000 250 -1.1236 2.00000 251 -1.0944 2.00000 252 -1.0715 2.00000 253 -1.0637 2.00000 254 -1.0597 2.00000 255 -1.0362 2.00000 256 -1.0008 2.00000 257 -0.9968 2.00000 258 -0.9778 2.00000 259 -0.9704 2.00000 260 -0.9663 2.00000 261 -0.9016 2.00000 262 -0.8969 2.00000 263 -0.8961 2.00000 264 -0.8953 2.00000 265 -0.8372 2.00000 266 -0.8310 2.00000 267 -0.7888 2.00000 268 -0.7339 2.00000 269 -0.7272 2.00000 270 -0.6674 2.00000 271 -0.6655 2.00000 272 -0.6415 2.00000 273 -0.6206 2.00000 274 -0.6141 2.00000 275 -0.5791 2.00000 276 -0.5558 2.00000 277 -0.4751 2.00000 278 -0.4652 2.00000 279 -0.3798 2.00000 280 -0.3322 2.00000 281 5.2010 0.00000 282 5.4512 0.00000 283 6.1960 0.00000 284 6.2311 0.00000 285 6.3164 0.00000 286 6.3356 0.00000 287 6.6866 0.00000 288 6.6871 0.00000 289 6.8113 0.00000 290 6.8318 0.00000 291 7.0362 0.00000 292 7.0954 0.00000 293 7.1571 0.00000 294 7.1857 0.00000 295 7.1866 0.00000 296 7.2824 0.00000 297 7.2974 0.00000 298 7.4018 0.00000 299 7.5222 0.00000 300 7.6047 0.00000 301 7.6236 0.00000 302 7.6434 0.00000 303 7.6906 0.00000 304 7.7365 0.00000 305 7.7761 0.00000 306 7.8693 0.00000 307 7.8925 0.00000 308 7.9317 0.00000 309 7.9371 0.00000 310 7.9857 0.00000 311 8.0083 0.00000 312 8.0521 0.00000 313 8.0586 0.00000 314 8.0815 0.00000 315 8.1012 0.00000 316 8.1132 0.00000 317 8.1819 0.00000 318 8.1862 0.00000 319 8.2429 0.00000 320 8.2533 0.00000 321 8.2643 0.00000 322 8.2947 0.00000 323 8.3231 0.00000 324 8.3555 0.00000 325 8.4654 0.00000 326 8.4756 0.00000 327 8.5430 0.00000 328 8.5624 0.00000 329 8.5680 0.00000 330 8.6003 0.00000 331 8.6472 0.00000 332 8.6790 0.00000 333 8.7200 0.00000 334 8.7345 0.00000 335 8.7466 0.00000 336 8.7467 0.00000 337 8.8350 0.00000 338 8.8830 0.00000 339 8.9227 0.00000 340 8.9517 0.00000 341 8.9833 0.00000 342 8.9974 0.00000 343 8.9987 0.00000 344 9.0213 0.00000 345 9.0266 0.00000 346 9.1191 0.00000 347 9.1413 0.00000 348 9.1647 0.00000 349 9.1664 0.00000 350 9.1859 0.00000 351 9.2219 0.00000 352 9.2702 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1103 2.00000 2 -28.1103 2.00000 3 -27.6123 2.00000 4 -27.6123 2.00000 5 -27.5536 2.00000 6 -27.5536 2.00000 7 -27.5470 2.00000 8 -27.5470 2.00000 9 -23.5695 2.00000 10 -23.5610 2.00000 11 -23.4962 2.00000 12 -23.4909 2.00000 13 -23.0484 2.00000 14 -23.0422 2.00000 15 -22.9901 2.00000 16 -22.9869 2.00000 17 -19.9346 2.00000 18 -19.9247 2.00000 19 -19.8550 2.00000 20 -19.8495 2.00000 21 -19.7967 2.00000 22 -19.7959 2.00000 23 -19.7640 2.00000 24 -19.7325 2.00000 25 -19.6739 2.00000 26 -19.6673 2.00000 27 -19.6388 2.00000 28 -19.6378 2.00000 29 -19.6306 2.00000 30 -19.6289 2.00000 31 -19.5880 2.00000 32 -19.5749 2.00000 33 -19.5548 2.00000 34 -19.5534 2.00000 35 -19.5443 2.00000 36 -19.4809 2.00000 37 -19.3646 2.00000 38 -19.3509 2.00000 39 -19.3312 2.00000 40 -19.3115 2.00000 41 -19.3098 2.00000 42 -19.3053 2.00000 43 -19.2448 2.00000 44 -19.2406 2.00000 45 -19.2379 2.00000 46 -19.2175 2.00000 47 -19.1987 2.00000 48 -19.1824 2.00000 49 -19.1546 2.00000 50 -19.1448 2.00000 51 -18.9063 2.00000 52 -18.8637 2.00000 53 -18.8446 2.00000 54 -18.8264 2.00000 55 -18.8126 2.00000 56 -18.7987 2.00000 57 -18.7766 2.00000 58 -18.7749 2.00000 59 -18.7460 2.00000 60 -18.7347 2.00000 61 -18.6942 2.00000 62 -18.6779 2.00000 63 -13.4898 2.00000 64 -13.4887 2.00000 65 -13.0982 2.00000 66 -13.0950 2.00000 67 -12.9074 2.00000 68 -12.9069 2.00000 69 -12.7658 2.00000 70 -12.7656 2.00000 71 -11.6310 2.00000 72 -11.6305 2.00000 73 -11.6096 2.00000 74 -11.6088 2.00000 75 -11.5749 2.00000 76 -11.5748 2.00000 77 -11.1693 2.00000 78 -11.1692 2.00000 79 -11.1457 2.00000 80 -11.1453 2.00000 81 -11.1250 2.00000 82 -11.1242 2.00000 83 -11.1198 2.00000 84 -11.1186 2.00000 85 -11.0945 2.00000 86 -11.0944 2.00000 87 -11.0744 2.00000 88 -11.0742 2.00000 89 -11.0473 2.00000 90 -11.0472 2.00000 91 -11.0459 2.00000 92 -11.0458 2.00000 93 -11.0340 2.00000 94 -11.0338 2.00000 95 -9.5632 2.00000 96 -9.3706 2.00000 97 -9.3259 2.00000 98 -9.1461 2.00000 99 -8.9979 2.00000 100 -8.8146 2.00000 101 -8.7997 2.00000 102 -8.6502 2.00000 103 -8.0131 2.00000 104 -8.0051 2.00000 105 -7.8104 2.00000 106 -7.7827 2.00000 107 -7.7613 2.00000 108 -7.7301 2.00000 109 -7.6872 2.00000 110 -7.6372 2.00000 111 -7.6294 2.00000 112 -7.5675 2.00000 113 -7.5213 2.00000 114 -7.5129 2.00000 115 -7.4578 2.00000 116 -7.4147 2.00000 117 -7.4142 2.00000 118 -7.3928 2.00000 119 -7.3416 2.00000 120 -7.3222 2.00000 121 -7.2718 2.00000 122 -7.2449 2.00000 123 -7.1380 2.00000 124 -7.1207 2.00000 125 -7.0733 2.00000 126 -6.9461 2.00000 127 -6.9357 2.00000 128 -6.9275 2.00000 129 -6.8189 2.00000 130 -6.7455 2.00000 131 -6.7040 2.00000 132 -6.6684 2.00000 133 -6.6367 2.00000 134 -6.5837 2.00000 135 -6.5777 2.00000 136 -6.5103 2.00000 137 -6.4301 2.00000 138 -6.3033 2.00000 139 -6.2968 2.00000 140 -6.2529 2.00000 141 -6.2444 2.00000 142 -6.1582 2.00000 143 -6.1545 2.00000 144 -6.0762 2.00000 145 -5.9080 2.00000 146 -5.8905 2.00000 147 -5.7067 2.00000 148 -5.6898 2.00000 149 -5.4067 2.00000 150 -5.3785 2.00000 151 -5.2324 2.00000 152 -5.2094 2.00000 153 -5.0244 2.00000 154 -5.0145 2.00000 155 -4.8619 2.00000 156 -4.8239 2.00000 157 -4.7634 2.00000 158 -4.7238 2.00000 159 -4.7209 2.00000 160 -4.6718 2.00000 161 -4.6092 2.00000 162 -4.5839 2.00000 163 -4.4930 2.00000 164 -4.4797 2.00000 165 -4.3274 2.00000 166 -4.2910 2.00000 167 -4.2457 2.00000 168 -4.1974 2.00000 169 -3.9013 2.00000 170 -3.8636 2.00000 171 -3.8129 2.00000 172 -3.7630 2.00000 173 -3.6712 2.00000 174 -3.6671 2.00000 175 -3.5967 2.00000 176 -3.5528 2.00000 177 -3.4041 2.00000 178 -3.3994 2.00000 179 -3.3342 2.00000 180 -3.3332 2.00000 181 -3.3058 2.00000 182 -3.2760 2.00000 183 -3.2553 2.00000 184 -3.2306 2.00000 185 -3.2273 2.00000 186 -3.1824 2.00000 187 -3.1699 2.00000 188 -3.1496 2.00000 189 -3.1266 2.00000 190 -3.1258 2.00000 191 -3.0848 2.00000 192 -3.0351 2.00000 193 -3.0289 2.00000 194 -3.0140 2.00000 195 -2.8893 2.00000 196 -2.8487 2.00000 197 -2.8298 2.00000 198 -2.8294 2.00000 199 -2.7980 2.00000 200 -2.7867 2.00000 201 -2.7320 2.00000 202 -2.7289 2.00000 203 -2.5809 2.00000 204 -2.5770 2.00000 205 -2.5640 2.00000 206 -2.5577 2.00000 207 -2.4867 2.00000 208 -2.4819 2.00000 209 -2.3451 2.00000 210 -2.3112 2.00000 211 -2.3029 2.00000 212 -2.2948 2.00000 213 -2.2668 2.00000 214 -2.2370 2.00000 215 -2.2300 2.00000 216 -2.2296 2.00000 217 -2.1780 2.00000 218 -2.1126 2.00000 219 -2.0005 2.00000 220 -1.9433 2.00000 221 -1.8741 2.00000 222 -1.8536 2.00000 223 -1.8379 2.00000 224 -1.8133 2.00000 225 -1.7886 2.00000 226 -1.7496 2.00000 227 -1.7481 2.00000 228 -1.7206 2.00000 229 -1.6346 2.00000 230 -1.6269 2.00000 231 -1.5971 2.00000 232 -1.5812 2.00000 233 -1.5354 2.00000 234 -1.5288 2.00000 235 -1.4645 2.00000 236 -1.4319 2.00000 237 -1.4191 2.00000 238 -1.3821 2.00000 239 -1.3569 2.00000 240 -1.3301 2.00000 241 -1.3297 2.00000 242 -1.2884 2.00000 243 -1.2740 2.00000 244 -1.2710 2.00000 245 -1.2631 2.00000 246 -1.2365 2.00000 247 -1.2088 2.00000 248 -1.1863 2.00000 249 -1.1834 2.00000 250 -1.1088 2.00000 251 -1.1015 2.00000 252 -1.0950 2.00000 253 -1.0495 2.00000 254 -1.0468 2.00000 255 -1.0415 2.00000 256 -1.0127 2.00000 257 -0.9958 2.00000 258 -0.9653 2.00000 259 -0.9602 2.00000 260 -0.9492 2.00000 261 -0.9186 2.00000 262 -0.9114 2.00000 263 -0.8990 2.00000 264 -0.8903 2.00000 265 -0.8159 2.00000 266 -0.8145 2.00000 267 -0.7884 2.00000 268 -0.7293 2.00000 269 -0.7225 2.00000 270 -0.6704 2.00000 271 -0.6651 2.00000 272 -0.6451 2.00000 273 -0.6347 2.00000 274 -0.6204 2.00000 275 -0.5742 2.00000 276 -0.5669 2.00000 277 -0.5226 2.00000 278 -0.3933 2.00000 279 -0.3838 2.00000 280 -0.3614 2.00000 281 5.3965 0.00000 282 5.6459 0.00000 283 5.7514 0.00000 284 5.8912 0.00000 285 6.4211 0.00000 286 6.4497 0.00000 287 6.5822 0.00000 288 6.6469 0.00000 289 6.8583 0.00000 290 6.9094 0.00000 291 7.0591 0.00000 292 7.1290 0.00000 293 7.1854 0.00000 294 7.2122 0.00000 295 7.2416 0.00000 296 7.3795 0.00000 297 7.4129 0.00000 298 7.4715 0.00000 299 7.5032 0.00000 300 7.5794 0.00000 301 7.5993 0.00000 302 7.6542 0.00000 303 7.7053 0.00000 304 7.7654 0.00000 305 7.8360 0.00000 306 7.8462 0.00000 307 7.8665 0.00000 308 7.8809 0.00000 309 7.9355 0.00000 310 7.9474 0.00000 311 7.9621 0.00000 312 7.9674 0.00000 313 8.0531 0.00000 314 8.0737 0.00000 315 8.0959 0.00000 316 8.1087 0.00000 317 8.1371 0.00000 318 8.1389 0.00000 319 8.2465 0.00000 320 8.2714 0.00000 321 8.3345 0.00000 322 8.3496 0.00000 323 8.3767 0.00000 324 8.3813 0.00000 325 8.3995 0.00000 326 8.4635 0.00000 327 8.5009 0.00000 328 8.5274 0.00000 329 8.5788 0.00000 330 8.5898 0.00000 331 8.6152 0.00000 332 8.6281 0.00000 333 8.6775 0.00000 334 8.7257 0.00000 335 8.7407 0.00000 336 8.7613 0.00000 337 8.8286 0.00000 338 8.8501 0.00000 339 8.9236 0.00000 340 8.9421 0.00000 341 8.9612 0.00000 342 9.0009 0.00000 343 9.0144 0.00000 344 9.0265 0.00000 345 9.0720 0.00000 346 9.1043 0.00000 347 9.1232 0.00000 348 9.1331 0.00000 349 9.2173 0.00000 350 9.2230 0.00000 351 9.2264 0.00000 352 9.2853 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1103 2.00000 2 -28.1103 2.00000 3 -27.6124 2.00000 4 -27.6123 2.00000 5 -27.5537 2.00000 6 -27.5535 2.00000 7 -27.5470 2.00000 8 -27.5470 2.00000 9 -23.5687 2.00000 10 -23.5618 2.00000 11 -23.4971 2.00000 12 -23.4901 2.00000 13 -23.0489 2.00000 14 -23.0416 2.00000 15 -22.9896 2.00000 16 -22.9875 2.00000 17 -19.9407 2.00000 18 -19.9167 2.00000 19 -19.8552 2.00000 20 -19.8494 2.00000 21 -19.8018 2.00000 22 -19.7927 2.00000 23 -19.7585 2.00000 24 -19.7398 2.00000 25 -19.6740 2.00000 26 -19.6608 2.00000 27 -19.6444 2.00000 28 -19.6391 2.00000 29 -19.6309 2.00000 30 -19.6293 2.00000 31 -19.5854 2.00000 32 -19.5740 2.00000 33 -19.5543 2.00000 34 -19.5533 2.00000 35 -19.5469 2.00000 36 -19.4805 2.00000 37 -19.3617 2.00000 38 -19.3521 2.00000 39 -19.3310 2.00000 40 -19.3173 2.00000 41 -19.3070 2.00000 42 -19.3029 2.00000 43 -19.2442 2.00000 44 -19.2392 2.00000 45 -19.2363 2.00000 46 -19.2258 2.00000 47 -19.1995 2.00000 48 -19.1758 2.00000 49 -19.1528 2.00000 50 -19.1484 2.00000 51 -18.9057 2.00000 52 -18.8647 2.00000 53 -18.8446 2.00000 54 -18.8270 2.00000 55 -18.8128 2.00000 56 -18.7979 2.00000 57 -18.7759 2.00000 58 -18.7750 2.00000 59 -18.7462 2.00000 60 -18.7348 2.00000 61 -18.6945 2.00000 62 -18.6779 2.00000 63 -13.4905 2.00000 64 -13.4881 2.00000 65 -13.0981 2.00000 66 -13.0949 2.00000 67 -12.9083 2.00000 68 -12.9059 2.00000 69 -12.7679 2.00000 70 -12.7634 2.00000 71 -11.6313 2.00000 72 -11.6305 2.00000 73 -11.6109 2.00000 74 -11.6075 2.00000 75 -11.5750 2.00000 76 -11.5747 2.00000 77 -11.1722 2.00000 78 -11.1651 2.00000 79 -11.1490 2.00000 80 -11.1409 2.00000 81 -11.1283 2.00000 82 -11.1278 2.00000 83 -11.1201 2.00000 84 -11.1121 2.00000 85 -11.0992 2.00000 86 -11.0929 2.00000 87 -11.0756 2.00000 88 -11.0722 2.00000 89 -11.0484 2.00000 90 -11.0483 2.00000 91 -11.0458 2.00000 92 -11.0437 2.00000 93 -11.0345 2.00000 94 -11.0332 2.00000 95 -9.5593 2.00000 96 -9.3748 2.00000 97 -9.3259 2.00000 98 -9.1473 2.00000 99 -8.9910 2.00000 100 -8.8160 2.00000 101 -8.8086 2.00000 102 -8.6456 2.00000 103 -8.0274 2.00000 104 -7.9715 2.00000 105 -7.8131 2.00000 106 -7.8120 2.00000 107 -7.7570 2.00000 108 -7.7211 2.00000 109 -7.6868 2.00000 110 -7.6704 2.00000 111 -7.5848 2.00000 112 -7.5515 2.00000 113 -7.5352 2.00000 114 -7.4943 2.00000 115 -7.4601 2.00000 116 -7.4325 2.00000 117 -7.4243 2.00000 118 -7.3988 2.00000 119 -7.3600 2.00000 120 -7.3155 2.00000 121 -7.2822 2.00000 122 -7.2096 2.00000 123 -7.1574 2.00000 124 -7.1287 2.00000 125 -7.0458 2.00000 126 -6.9386 2.00000 127 -6.9377 2.00000 128 -6.9254 2.00000 129 -6.8365 2.00000 130 -6.7513 2.00000 131 -6.7011 2.00000 132 -6.6734 2.00000 133 -6.6540 2.00000 134 -6.5929 2.00000 135 -6.5552 2.00000 136 -6.5044 2.00000 137 -6.4208 2.00000 138 -6.3065 2.00000 139 -6.2886 2.00000 140 -6.2536 2.00000 141 -6.2444 2.00000 142 -6.1836 2.00000 143 -6.1351 2.00000 144 -6.0747 2.00000 145 -5.9251 2.00000 146 -5.8671 2.00000 147 -5.7164 2.00000 148 -5.6944 2.00000 149 -5.4169 2.00000 150 -5.3273 2.00000 151 -5.2684 2.00000 152 -5.2052 2.00000 153 -5.0519 2.00000 154 -5.0011 2.00000 155 -4.8973 2.00000 156 -4.7792 2.00000 157 -4.7385 2.00000 158 -4.7223 2.00000 159 -4.7040 2.00000 160 -4.6929 2.00000 161 -4.6144 2.00000 162 -4.5792 2.00000 163 -4.5439 2.00000 164 -4.4588 2.00000 165 -4.3187 2.00000 166 -4.3008 2.00000 167 -4.2463 2.00000 168 -4.2002 2.00000 169 -3.9042 2.00000 170 -3.8585 2.00000 171 -3.8198 2.00000 172 -3.7591 2.00000 173 -3.6809 2.00000 174 -3.6689 2.00000 175 -3.5527 2.00000 176 -3.5483 2.00000 177 -3.4252 2.00000 178 -3.4030 2.00000 179 -3.3349 2.00000 180 -3.3095 2.00000 181 -3.3020 2.00000 182 -3.2958 2.00000 183 -3.2701 2.00000 184 -3.2318 2.00000 185 -3.2130 2.00000 186 -3.1813 2.00000 187 -3.1509 2.00000 188 -3.1368 2.00000 189 -3.1232 2.00000 190 -3.1230 2.00000 191 -3.0772 2.00000 192 -3.0699 2.00000 193 -3.0566 2.00000 194 -3.0104 2.00000 195 -2.8897 2.00000 196 -2.8816 2.00000 197 -2.8305 2.00000 198 -2.7884 2.00000 199 -2.7831 2.00000 200 -2.7702 2.00000 201 -2.7355 2.00000 202 -2.7282 2.00000 203 -2.5945 2.00000 204 -2.5788 2.00000 205 -2.5635 2.00000 206 -2.5522 2.00000 207 -2.4749 2.00000 208 -2.4743 2.00000 209 -2.3893 2.00000 210 -2.3072 2.00000 211 -2.3012 2.00000 212 -2.2686 2.00000 213 -2.2577 2.00000 214 -2.2570 2.00000 215 -2.2494 2.00000 216 -2.2073 2.00000 217 -2.1603 2.00000 218 -2.1295 2.00000 219 -2.0087 2.00000 220 -1.9413 2.00000 221 -1.8775 2.00000 222 -1.8519 2.00000 223 -1.8425 2.00000 224 -1.8359 2.00000 225 -1.7828 2.00000 226 -1.7472 2.00000 227 -1.7420 2.00000 228 -1.7385 2.00000 229 -1.6297 2.00000 230 -1.6073 2.00000 231 -1.5984 2.00000 232 -1.5915 2.00000 233 -1.5407 2.00000 234 -1.5097 2.00000 235 -1.4408 2.00000 236 -1.4339 2.00000 237 -1.4167 2.00000 238 -1.3789 2.00000 239 -1.3774 2.00000 240 -1.3330 2.00000 241 -1.3263 2.00000 242 -1.3224 2.00000 243 -1.3123 2.00000 244 -1.2920 2.00000 245 -1.2456 2.00000 246 -1.2430 2.00000 247 -1.2190 2.00000 248 -1.1685 2.00000 249 -1.1442 2.00000 250 -1.1272 2.00000 251 -1.0814 2.00000 252 -1.0702 2.00000 253 -1.0666 2.00000 254 -1.0499 2.00000 255 -1.0106 2.00000 256 -0.9912 2.00000 257 -0.9801 2.00000 258 -0.9696 2.00000 259 -0.9622 2.00000 260 -0.9511 2.00000 261 -0.9423 2.00000 262 -0.9264 2.00000 263 -0.9065 2.00000 264 -0.8971 2.00000 265 -0.8219 2.00000 266 -0.7909 2.00000 267 -0.7857 2.00000 268 -0.7287 2.00000 269 -0.7104 2.00000 270 -0.6923 2.00000 271 -0.6667 2.00000 272 -0.6422 2.00000 273 -0.6391 2.00000 274 -0.6185 2.00000 275 -0.5820 2.00000 276 -0.5600 2.00000 277 -0.5151 2.00000 278 -0.4436 2.00000 279 -0.3729 2.00000 280 -0.3313 2.00000 281 5.5004 0.00000 282 5.6817 0.00000 283 5.8907 0.00000 284 5.8943 0.00000 285 6.1318 0.00000 286 6.1942 0.00000 287 6.3933 0.00000 288 6.7779 0.00000 289 6.9529 0.00000 290 6.9536 0.00000 291 7.1483 0.00000 292 7.1783 0.00000 293 7.2074 0.00000 294 7.2130 0.00000 295 7.3318 0.00000 296 7.3514 0.00000 297 7.4271 0.00000 298 7.4518 0.00000 299 7.5744 0.00000 300 7.5880 0.00000 301 7.6557 0.00000 302 7.6656 0.00000 303 7.7171 0.00000 304 7.7536 0.00000 305 7.7801 0.00000 306 7.8126 0.00000 307 7.8691 0.00000 308 7.8819 0.00000 309 7.8957 0.00000 310 7.9433 0.00000 311 7.9660 0.00000 312 8.0099 0.00000 313 8.0242 0.00000 314 8.0856 0.00000 315 8.1111 0.00000 316 8.1309 0.00000 317 8.1373 0.00000 318 8.1838 0.00000 319 8.1981 0.00000 320 8.2584 0.00000 321 8.2709 0.00000 322 8.2997 0.00000 323 8.3223 0.00000 324 8.3896 0.00000 325 8.4075 0.00000 326 8.4239 0.00000 327 8.5054 0.00000 328 8.5291 0.00000 329 8.5585 0.00000 330 8.6627 0.00000 331 8.6787 0.00000 332 8.6822 0.00000 333 8.7022 0.00000 334 8.7387 0.00000 335 8.7406 0.00000 336 8.8118 0.00000 337 8.8278 0.00000 338 8.8503 0.00000 339 8.8773 0.00000 340 8.9443 0.00000 341 8.9578 0.00000 342 8.9692 0.00000 343 8.9814 0.00000 344 9.0512 0.00000 345 9.0582 0.00000 346 9.0847 0.00000 347 9.1249 0.00000 348 9.1853 0.00000 349 9.2143 0.00000 350 9.2196 0.00000 351 9.2401 0.00000 352 9.2529 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.123 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.123 -2.142 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.759 0.000 -0.000 -16.512 0.000 -0.000 -0.001 -0.002 0.000 -16.760 0.001 0.000 -16.513 0.001 -0.001 -0.002 -0.000 0.001 -16.761 -0.000 0.001 -16.514 -0.000 -0.000 -16.512 0.000 -0.000 -16.261 0.000 -0.000 -0.001 -0.001 0.000 -16.513 0.001 0.000 -16.263 0.001 -0.001 -0.002 -0.000 0.001 -16.514 -0.000 0.001 -16.264 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.019 -0.029 0.000 0.020 0.030 0.000 0.000 0.000 -0.001 0.001 -0.006 0.216 0.000 0.090 0.033 0.000 -0.077 -0.016 0.000 0.000 0.003 0.000 -0.001 0.000 0.000 3.327 0.000 0.000 -1.301 0.000 0.000 0.032 0.014 0.000 0.000 0.000 -0.019 0.090 0.000 3.304 0.026 0.000 -1.294 -0.016 0.000 0.000 0.035 -0.016 -0.010 -0.029 0.033 0.000 0.026 3.184 0.000 -0.016 -1.184 0.000 0.000 -0.023 -0.013 -0.001 0.000 0.000 -1.301 0.000 0.000 1.286 0.000 0.000 -0.024 -0.012 0.000 0.000 0.000 0.020 -0.077 0.000 -1.294 -0.016 0.000 1.295 0.006 0.000 0.000 -0.028 0.016 0.009 0.030 -0.016 0.000 -0.016 -1.184 0.000 0.006 1.195 0.000 0.000 0.018 0.012 0.003 0.000 0.000 0.032 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.014 0.000 0.000 -0.012 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.016 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.010 -0.001 0.000 0.009 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2986032 Edisp (eV): -12.58731 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.57157 1156.57157 1156.57157 Ewald -5218.40549 -8173.65615 -7479.73753 -0.00000 0.00000 436.95630 Hartree 5999.23093 3915.79827 4279.83158 -0.00001 -0.00003 298.44949 E(xc) -2509.86387 -2513.81584 -2512.04470 0.00014 0.00002 1.20287 Local -9065.48701 -4207.86107 -5122.19950 0.00173 0.00006 -708.89133 n-local -688.23685 -695.84587 -691.23857 -0.01520 0.00065 -1.04284 augment 157.49389 168.68166 158.15194 -0.00113 0.00014 -1.11185 Kinetic 10182.97431 10364.62293 10224.47770 0.06229 -0.00038 -25.91611 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.85152 -14.44740 -13.69665 0.00000 0.00000 0.38777 ------------------------------------------------------------------------------------- Total 0.42595 0.04810 0.11583 0.00000 0.00000 0.03430 in kB 0.45711 0.05162 0.12430 0.00000 0.00000 0.03681 external pressure = 0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.98 direct lattice vectors reciprocal lattice vectors 19.681813900 0.000000000 -0.084651125 0.050827968 -0.062351258 0.004567080 9.840906950 8.019084421 -0.042325562 0.000000000 0.124702516 0.000000000 -0.850288837 0.000000000 9.463038307 0.000454679 0.000000000 0.105715160 length of vectors 19.681995941 12.694524647 9.501162303 0.080573072 0.124702516 0.105716138 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.885E-06 0.560E+02 0.130E+03 0.599E-11 -.566E+02 0.688E+00 0.271E-19 0.545E+00 -.131E-02 -.308E-06 -.322E-03 0.131E+03 -.885E-06 -.560E+02 -.130E+03 -.553E-11 0.566E+02 -.688E+00 -.271E-19 -.545E+00 0.131E-02 0.308E-06 0.322E-03 -.135E+03 -.209E-05 0.525E+02 0.133E+03 0.692E-12 -.531E+02 0.111E+01 0.000E+00 0.522E+00 0.504E-02 0.200E-06 -.978E-03 0.135E+03 0.209E-05 -.525E+02 -.133E+03 0.102E-11 0.531E+02 -.111E+01 0.000E+00 -.522E+00 -.504E-02 -.200E-06 0.978E-03 -.333E+02 -.761E+02 -.649E+02 0.328E+02 0.755E+02 0.656E+02 0.446E+00 0.602E+00 -.567E+00 0.151E-02 0.131E-02 -.133E-02 0.333E+02 -.761E+02 0.649E+02 -.328E+02 0.755E+02 -.656E+02 -.446E+00 0.602E+00 0.567E+00 -.151E-02 0.131E-02 0.132E-02 0.333E+02 0.761E+02 0.649E+02 -.328E+02 -.755E+02 -.656E+02 -.446E+00 -.602E+00 0.567E+00 -.151E-02 -.131E-02 0.133E-02 -.333E+02 0.761E+02 -.649E+02 0.328E+02 -.755E+02 0.656E+02 0.446E+00 -.602E+00 -.567E+00 0.151E-02 -.131E-02 -.132E-02 -.777E-12 0.165E-13 -.201E-11 -.235E-11 -.115E-12 -.423E-11 0.101E-27 0.000E+00 0.000E+00 -.708E-12 -.979E-13 0.943E-12 0.478E-13 0.104E-12 0.270E-13 0.357E-12 0.137E-12 0.237E-13 -.783E-27 0.000E+00 0.000E+00 0.829E-12 0.314E-13 -.744E-12 -.457E-13 -.547E-13 0.422E-14 -.408E-12 -.144E-12 -.468E-12 0.631E-29 0.000E+00 0.000E+00 -.249E-12 -.125E-11 0.650E-12 -.425E-12 -.340E-12 0.189E-11 -.549E-13 0.312E-12 0.246E-12 -.394E-28 0.000E+00 0.000E+00 0.505E-12 0.268E-12 -.627E-12 -.193E+01 0.478E+01 0.770E+01 0.186E+01 -.470E+01 -.844E+01 0.867E-01 -.446E-01 0.730E+00 0.609E-03 0.112E-02 0.371E-03 0.193E+01 0.478E+01 -.770E+01 -.186E+01 -.470E+01 0.844E+01 -.867E-01 -.446E-01 -.730E+00 -.609E-03 0.112E-02 -.371E-03 0.193E+01 -.478E+01 -.770E+01 -.186E+01 0.470E+01 0.844E+01 -.867E-01 0.446E-01 -.730E+00 -.609E-03 -.112E-02 -.371E-03 -.193E+01 -.478E+01 0.770E+01 0.186E+01 0.470E+01 -.844E+01 0.867E-01 0.446E-01 0.730E+00 0.609E-03 -.112E-02 0.371E-03 -.642E+02 -.472E+01 -.746E+00 0.634E+02 0.321E+01 0.209E+01 0.880E+00 0.150E+01 -.133E+01 0.191E-02 0.455E-02 -.276E-02 0.642E+02 -.472E+01 0.746E+00 -.634E+02 0.321E+01 -.209E+01 -.880E+00 0.150E+01 0.133E+01 -.191E-02 0.455E-02 0.276E-02 0.642E+02 0.472E+01 0.746E+00 -.634E+02 -.321E+01 -.209E+01 -.880E+00 -.150E+01 0.133E+01 -.191E-02 -.455E-02 0.276E-02 -.642E+02 0.472E+01 -.746E+00 0.634E+02 -.321E+01 0.209E+01 0.880E+00 -.150E+01 -.133E+01 0.191E-02 -.455E-02 -.276E-02 0.387E+02 0.474E+01 0.714E+01 -.409E+02 -.460E+01 -.643E+01 0.215E+01 -.124E+00 -.707E+00 -.337E-02 0.164E-02 -.267E-02 -.387E+02 0.474E+01 -.714E+01 0.409E+02 -.460E+01 0.643E+01 -.215E+01 -.124E+00 0.707E+00 0.337E-02 0.164E-02 0.268E-02 -.387E+02 -.474E+01 -.714E+01 0.409E+02 0.460E+01 0.643E+01 -.215E+01 0.124E+00 0.707E+00 0.337E-02 -.164E-02 0.267E-02 0.387E+02 -.474E+01 0.714E+01 -.409E+02 0.460E+01 -.643E+01 0.215E+01 0.124E+00 -.707E+00 -.337E-02 -.164E-02 -.268E-02 0.280E+02 -.526E-05 -.588E+02 -.285E+02 -.462E-11 0.591E+02 0.487E+00 0.000E+00 -.274E+00 0.192E-02 0.366E-06 0.326E-02 -.280E+02 0.526E-05 0.588E+02 0.285E+02 0.532E-11 -.591E+02 -.487E+00 0.000E+00 0.274E+00 -.192E-02 -.366E-06 -.326E-02 0.171E+02 0.179E-06 0.822E+02 -.173E+02 -.123E-10 -.828E+02 0.189E+00 0.000E+00 0.620E+00 0.233E-03 0.697E-06 -.506E-04 -.171E+02 -.179E-06 -.822E+02 0.173E+02 0.124E-10 0.828E+02 -.189E+00 0.000E+00 -.620E+00 -.233E-03 -.697E-06 0.506E-04 0.226E+02 -.841E+02 0.310E+02 -.228E+02 0.843E+02 -.315E+02 0.243E+00 -.154E+00 0.388E+00 0.136E-02 0.170E-02 0.141E-02 -.226E+02 -.841E+02 -.310E+02 0.228E+02 0.843E+02 0.315E+02 -.243E+00 -.154E+00 -.388E+00 -.136E-02 0.170E-02 -.141E-02 -.226E+02 0.841E+02 -.310E+02 0.228E+02 -.843E+02 0.315E+02 -.243E+00 0.154E+00 -.388E+00 -.136E-02 -.170E-02 -.141E-02 0.226E+02 0.841E+02 0.310E+02 -.228E+02 -.843E+02 -.315E+02 0.243E+00 0.154E+00 0.388E+00 0.136E-02 -.170E-02 0.141E-02 0.323E+02 -.206E+03 0.100E+03 -.424E+02 0.241E+03 -.120E+03 0.103E+02 -.349E+02 0.196E+02 0.272E-02 0.221E-02 0.118E-02 -.323E+02 -.206E+03 -.100E+03 0.424E+02 0.241E+03 0.120E+03 -.103E+02 -.349E+02 -.196E+02 -.272E-02 0.221E-02 -.118E-02 -.323E+02 0.206E+03 -.100E+03 0.424E+02 -.241E+03 0.120E+03 -.103E+02 0.349E+02 -.196E+02 -.272E-02 -.221E-02 -.118E-02 0.323E+02 0.206E+03 0.100E+03 -.424E+02 -.241E+03 -.120E+03 0.103E+02 0.349E+02 0.196E+02 0.272E-02 -.221E-02 0.118E-02 -.403E+01 0.219E+03 0.125E+03 -.559E+01 -.254E+03 -.148E+03 0.965E+01 0.347E+02 0.224E+02 0.183E-02 -.803E-05 -.129E-03 0.403E+01 0.219E+03 -.125E+03 0.559E+01 -.254E+03 0.148E+03 -.965E+01 0.347E+02 -.224E+02 -.183E-02 -.763E-05 0.129E-03 0.403E+01 -.219E+03 -.125E+03 0.559E+01 0.254E+03 0.148E+03 -.965E+01 -.347E+02 -.224E+02 -.183E-02 0.803E-05 0.129E-03 -.403E+01 -.219E+03 0.125E+03 -.559E+01 0.254E+03 -.148E+03 0.965E+01 -.347E+02 0.224E+02 0.183E-02 0.763E-05 -.129E-03 0.283E+02 -.644E+01 -.249E+03 -.427E+02 0.652E+01 0.291E+03 0.145E+02 -.998E-01 -.421E+02 0.747E-03 0.218E-02 -.146E-02 -.283E+02 -.644E+01 0.249E+03 0.427E+02 0.652E+01 -.291E+03 -.145E+02 -.998E-01 0.421E+02 -.746E-03 0.218E-02 0.146E-02 -.283E+02 0.644E+01 0.249E+03 0.427E+02 -.652E+01 -.291E+03 -.145E+02 0.998E-01 0.421E+02 -.747E-03 -.218E-02 0.146E-02 0.283E+02 0.644E+01 -.249E+03 -.427E+02 -.652E+01 0.291E+03 0.145E+02 0.998E-01 -.421E+02 0.746E-03 -.218E-02 -.146E-02 -.195E+02 -.204E+03 0.112E+03 0.115E+02 0.238E+03 -.130E+03 0.801E+01 -.340E+02 0.181E+02 0.267E-03 0.613E-02 -.200E-03 0.195E+02 -.204E+03 -.112E+03 -.115E+02 0.238E+03 0.130E+03 -.801E+01 -.340E+02 -.181E+02 -.266E-03 0.613E-02 0.200E-03 0.195E+02 0.204E+03 -.112E+03 -.115E+02 -.238E+03 0.130E+03 -.801E+01 0.340E+02 -.181E+02 -.267E-03 -.613E-02 0.200E-03 -.195E+02 0.204E+03 0.112E+03 0.115E+02 -.238E+03 -.130E+03 0.801E+01 0.340E+02 0.181E+02 0.266E-03 -.613E-02 -.200E-03 0.253E+02 0.198E+03 0.109E+03 -.364E+02 -.232E+03 -.127E+03 0.112E+02 0.342E+02 0.181E+02 0.323E-02 0.143E-03 0.468E-03 -.253E+02 0.198E+03 -.109E+03 0.364E+02 -.232E+03 0.127E+03 -.112E+02 0.342E+02 -.181E+02 -.323E-02 0.143E-03 -.468E-03 -.253E+02 -.198E+03 -.109E+03 0.364E+02 0.232E+03 0.127E+03 -.112E+02 -.342E+02 -.181E+02 -.323E-02 -.143E-03 -.468E-03 0.253E+02 -.198E+03 0.109E+03 -.364E+02 0.232E+03 -.127E+03 0.112E+02 -.342E+02 0.181E+02 0.323E-02 -.143E-03 0.468E-03 0.382E+02 0.162E+01 -.212E+03 -.495E+02 0.399E+00 0.250E+03 0.113E+02 -.203E+01 -.379E+02 0.364E-02 0.195E-02 0.541E-03 -.382E+02 0.162E+01 0.212E+03 0.495E+02 0.399E+00 -.250E+03 -.113E+02 -.203E+01 0.379E+02 -.364E-02 0.195E-02 -.541E-03 -.382E+02 -.162E+01 0.212E+03 0.495E+02 -.399E+00 -.250E+03 -.113E+02 0.203E+01 0.379E+02 -.364E-02 -.195E-02 -.541E-03 0.382E+02 -.162E+01 -.212E+03 -.495E+02 -.399E+00 0.250E+03 0.113E+02 0.203E+01 -.379E+02 0.364E-02 -.195E-02 0.541E-03 -.251E+03 -.475E+02 -.818E+01 0.292E+03 0.535E+02 0.114E+02 -.408E+02 -.602E+01 -.324E+01 0.274E-02 0.229E-02 -.478E-03 0.251E+03 -.475E+02 0.818E+01 -.292E+03 0.535E+02 -.114E+02 0.408E+02 -.602E+01 0.324E+01 -.274E-02 0.229E-02 0.478E-03 0.251E+03 0.475E+02 0.818E+01 -.292E+03 -.535E+02 -.114E+02 0.408E+02 0.602E+01 0.324E+01 -.274E-02 -.229E-02 0.478E-03 -.251E+03 0.475E+02 -.818E+01 0.292E+03 -.535E+02 0.114E+02 -.408E+02 0.602E+01 -.324E+01 0.274E-02 -.229E-02 -.478E-03 -.266E+03 0.181E+02 0.329E+01 0.312E+03 -.188E+02 -.285E+01 -.467E+02 0.744E+00 -.460E+00 0.138E-02 0.635E-03 0.397E-03 0.266E+03 0.181E+02 -.329E+01 -.312E+03 -.188E+02 0.285E+01 0.467E+02 0.744E+00 0.460E+00 -.138E-02 0.636E-03 -.397E-03 0.266E+03 -.181E+02 -.329E+01 -.312E+03 0.188E+02 0.285E+01 0.467E+02 -.744E+00 0.460E+00 -.138E-02 -.635E-03 -.397E-03 -.266E+03 -.181E+02 0.329E+01 0.312E+03 0.188E+02 -.285E+01 -.467E+02 -.744E+00 -.460E+00 0.138E-02 -.636E-03 0.397E-03 0.247E+01 -.467E-05 -.116E+03 -.141E+02 -.127E-11 0.812E+02 0.116E+02 0.271E-19 0.345E+02 0.749E-03 0.210E-06 0.213E-02 -.247E+01 0.467E-05 0.116E+03 0.141E+02 0.196E-11 -.812E+02 -.116E+02 -.271E-19 -.345E+02 -.749E-03 -.210E-06 -.213E-02 0.407E+01 0.707E-05 -.119E+03 -.103E+02 -.388E-11 0.862E+02 0.619E+01 0.000E+00 0.326E+02 0.136E-03 0.949E-07 -.298E-02 -.407E+01 -.707E-05 0.119E+03 0.103E+02 0.321E-11 -.862E+02 -.619E+01 0.000E+00 -.326E+02 -.136E-03 -.949E-07 0.298E-02 0.208E+02 0.565E+02 0.850E+00 -.237E+02 -.245E+02 -.120E+02 0.284E+01 -.320E+02 0.112E+02 0.200E-02 -.186E-03 -.616E-03 -.208E+02 0.565E+02 -.850E+00 0.237E+02 -.245E+02 0.120E+02 -.284E+01 -.320E+02 -.112E+02 -.200E-02 -.185E-03 0.616E-03 -.208E+02 -.565E+02 -.850E+00 0.237E+02 0.245E+02 0.120E+02 -.284E+01 0.320E+02 -.112E+02 -.200E-02 0.186E-03 0.616E-03 0.208E+02 -.565E+02 0.850E+00 -.237E+02 0.245E+02 -.120E+02 0.284E+01 0.320E+02 0.112E+02 0.200E-02 0.185E-03 -.616E-03 0.160E+02 -.106E+03 0.159E+03 -.503E+02 0.979E+02 -.178E+03 0.343E+02 0.769E+01 0.193E+02 0.119E-02 0.203E-02 0.128E-02 -.160E+02 -.106E+03 -.159E+03 0.503E+02 0.979E+02 0.178E+03 -.343E+02 0.769E+01 -.193E+02 -.119E-02 0.203E-02 -.128E-02 -.160E+02 0.106E+03 -.159E+03 0.503E+02 -.979E+02 0.178E+03 -.343E+02 -.769E+01 -.193E+02 -.119E-02 -.203E-02 -.128E-02 0.160E+02 0.106E+03 0.159E+03 -.503E+02 -.979E+02 -.178E+03 0.343E+02 -.769E+01 0.193E+02 0.119E-02 -.203E-02 0.128E-02 0.222E+02 0.146E+03 0.240E+02 -.558E+02 -.138E+03 -.105E+02 0.336E+02 -.802E+01 -.135E+02 0.178E-02 0.333E-03 -.342E-02 -.222E+02 0.146E+03 -.240E+02 0.558E+02 -.138E+03 0.105E+02 -.336E+02 -.802E+01 0.135E+02 -.178E-02 0.333E-03 0.342E-02 -.222E+02 -.146E+03 -.240E+02 0.558E+02 0.138E+03 0.105E+02 -.336E+02 0.802E+01 0.135E+02 -.178E-02 -.333E-03 0.342E-02 0.222E+02 -.146E+03 0.240E+02 -.558E+02 0.138E+03 -.105E+02 0.336E+02 0.802E+01 -.135E+02 0.178E-02 -.333E-03 -.342E-02 -.189E+02 0.369E+02 -.286E+02 0.397E+02 -.150E+02 0.410E+02 -.208E+02 -.220E+02 -.124E+02 0.208E-02 0.763E-03 0.153E-02 0.189E+02 0.369E+02 0.286E+02 -.397E+02 -.150E+02 -.410E+02 0.208E+02 -.220E+02 0.124E+02 -.208E-02 0.762E-03 -.153E-02 0.189E+02 -.369E+02 0.286E+02 -.397E+02 0.150E+02 -.410E+02 0.208E+02 0.220E+02 0.124E+02 -.208E-02 -.763E-03 -.153E-02 -.189E+02 -.369E+02 -.286E+02 0.397E+02 0.150E+02 0.410E+02 -.208E+02 0.220E+02 -.124E+02 0.208E-02 -.762E-03 0.153E-02 0.298E+02 0.151E-04 -.523E+02 -.584E+02 0.587E-11 0.295E+02 0.286E+02 0.000E+00 0.228E+02 -.182E-03 -.124E-06 -.611E-03 -.298E+02 -.151E-04 0.523E+02 0.584E+02 -.566E-11 -.295E+02 -.286E+02 0.000E+00 -.228E+02 0.182E-03 0.124E-06 0.611E-03 -.695E+02 -.176E-05 -.420E+02 0.774E+02 -.260E-12 0.441E+02 -.781E+01 0.000E+00 -.202E+01 0.315E-03 0.952E-08 0.249E-03 0.695E+02 0.176E-05 0.420E+02 -.774E+02 0.399E-12 -.441E+02 0.781E+01 0.000E+00 0.202E+01 -.315E-03 -.952E-08 -.249E-03 0.386E+02 -.195E-05 -.867E+02 -.432E+02 -.392E-12 0.938E+02 0.468E+01 0.169E-20 -.706E+01 0.346E-03 -.104E-07 0.275E-03 -.386E+02 0.195E-05 0.867E+02 0.432E+02 0.498E-12 -.938E+02 -.468E+01 -.169E-20 0.706E+01 -.346E-03 0.104E-07 -.275E-03 -.552E+02 0.623E-05 -.380E+02 0.622E+02 0.422E-12 0.405E+02 -.698E+01 0.000E+00 -.248E+01 0.144E-03 0.347E-07 -.374E-03 0.552E+02 -.623E-05 0.380E+02 -.622E+02 -.523E-12 -.405E+02 0.698E+01 0.000E+00 0.248E+01 -.144E-03 -.347E-07 0.374E-03 0.456E+02 -.110E-06 -.927E+02 -.505E+02 -.674E-12 0.996E+02 0.490E+01 0.000E+00 -.686E+01 -.118E-03 0.122E-07 -.296E-03 -.456E+02 0.110E-06 0.927E+02 0.505E+02 0.539E-12 -.996E+02 -.490E+01 0.000E+00 0.686E+01 0.118E-03 -.122E-07 0.296E-03 -.355E+02 0.276E+02 -.487E+02 0.398E+02 -.295E+02 0.538E+02 -.431E+01 0.190E+01 -.513E+01 0.288E-03 -.160E-03 -.127E-03 0.355E+02 0.276E+02 0.487E+02 -.398E+02 -.295E+02 -.538E+02 0.431E+01 0.190E+01 0.513E+01 -.288E-03 -.160E-03 0.127E-03 0.355E+02 -.276E+02 0.487E+02 -.398E+02 0.295E+02 -.538E+02 0.431E+01 -.190E+01 0.513E+01 -.288E-03 0.160E-03 0.127E-03 -.355E+02 -.276E+02 -.487E+02 0.398E+02 0.295E+02 0.538E+02 -.431E+01 -.190E+01 -.513E+01 0.288E-03 0.160E-03 -.127E-03 0.427E+02 0.664E+02 0.174E+02 -.473E+02 -.726E+02 -.190E+02 0.456E+01 0.612E+01 0.159E+01 0.472E-03 -.170E-03 -.127E-03 -.427E+02 0.664E+02 -.174E+02 0.473E+02 -.726E+02 0.190E+02 -.456E+01 0.612E+01 -.159E+01 -.472E-03 -.170E-03 0.127E-03 -.427E+02 -.664E+02 -.174E+02 0.473E+02 0.726E+02 0.190E+02 -.456E+01 -.612E+01 -.159E+01 -.472E-03 0.170E-03 0.127E-03 0.427E+02 -.664E+02 0.174E+02 -.473E+02 0.726E+02 -.190E+02 0.456E+01 -.612E+01 0.159E+01 0.472E-03 0.170E-03 -.127E-03 -.631E+02 -.197E+02 0.450E+02 0.701E+02 0.196E+02 -.484E+02 -.703E+01 0.199E+00 0.337E+01 -.224E-03 0.358E-03 0.501E-03 0.631E+02 -.197E+02 -.450E+02 -.701E+02 0.196E+02 0.484E+02 0.703E+01 0.199E+00 -.337E+01 0.224E-03 0.358E-03 -.501E-03 0.631E+02 0.197E+02 -.450E+02 -.701E+02 -.196E+02 0.484E+02 0.703E+01 -.199E+00 -.337E+01 0.224E-03 -.358E-03 -.501E-03 -.631E+02 0.197E+02 0.450E+02 0.701E+02 -.196E+02 -.484E+02 -.703E+01 -.199E+00 0.337E+01 -.224E-03 -.358E-03 0.501E-03 -.169E+02 -.460E+02 -.232E+02 0.180E+02 0.496E+02 0.301E+02 -.102E+01 -.362E+01 -.690E+01 0.178E-03 0.261E-03 0.110E-03 0.169E+02 -.460E+02 0.232E+02 -.180E+02 0.496E+02 -.301E+02 0.102E+01 -.362E+01 0.690E+01 -.178E-03 0.261E-03 -.110E-03 0.169E+02 0.460E+02 0.232E+02 -.180E+02 -.496E+02 -.301E+02 0.102E+01 0.362E+01 0.690E+01 -.178E-03 -.261E-03 -.110E-03 -.169E+02 0.460E+02 -.232E+02 0.180E+02 -.496E+02 0.301E+02 -.102E+01 0.362E+01 -.690E+01 0.178E-03 -.261E-03 0.110E-03 -.335E+02 0.156E+02 0.588E+02 0.366E+02 -.129E+02 -.658E+02 -.314E+01 -.263E+01 0.698E+01 0.724E-03 0.357E-03 -.839E-03 0.335E+02 0.156E+02 -.588E+02 -.366E+02 -.129E+02 0.658E+02 0.314E+01 -.263E+01 -.698E+01 -.723E-03 0.357E-03 0.839E-03 0.335E+02 -.156E+02 -.588E+02 -.366E+02 0.129E+02 0.658E+02 0.314E+01 0.263E+01 -.698E+01 -.724E-03 -.357E-03 0.839E-03 -.335E+02 -.156E+02 0.588E+02 0.366E+02 0.129E+02 -.658E+02 -.314E+01 0.263E+01 0.698E+01 0.723E-03 -.357E-03 -.839E-03 -.438E+02 0.670E+02 -.129E+02 0.485E+02 -.729E+02 0.158E+02 -.472E+01 0.583E+01 -.295E+01 0.997E-03 -.940E-03 -.133E-03 0.438E+02 0.670E+02 0.129E+02 -.485E+02 -.729E+02 -.158E+02 0.472E+01 0.583E+01 0.295E+01 -.997E-03 -.940E-03 0.133E-03 0.438E+02 -.670E+02 0.129E+02 -.485E+02 0.729E+02 -.158E+02 0.472E+01 -.583E+01 0.295E+01 -.997E-03 0.940E-03 0.133E-03 -.438E+02 -.670E+02 -.129E+02 0.485E+02 0.729E+02 0.158E+02 -.472E+01 -.583E+01 -.295E+01 0.997E-03 0.940E-03 -.133E-03 -.942E+00 0.804E+02 -.492E+01 0.146E+01 -.881E+02 0.458E+01 -.544E+00 0.764E+01 0.341E+00 0.348E-03 0.201E-03 0.305E-03 0.942E+00 0.804E+02 0.492E+01 -.146E+01 -.881E+02 -.458E+01 0.544E+00 0.764E+01 -.341E+00 -.348E-03 0.201E-03 -.305E-03 0.942E+00 -.804E+02 0.492E+01 -.146E+01 0.881E+02 -.458E+01 0.544E+00 -.764E+01 -.341E+00 -.348E-03 -.201E-03 -.305E-03 -.942E+00 -.804E+02 -.492E+01 0.146E+01 0.881E+02 0.458E+01 -.544E+00 -.764E+01 0.341E+00 0.348E-03 -.201E-03 0.305E-03 0.428E+02 -.106E+02 0.221E+02 -.492E+02 0.123E+02 -.261E+02 0.645E+01 -.172E+01 0.398E+01 0.554E-03 0.261E-03 0.361E-03 -.428E+02 -.106E+02 -.221E+02 0.492E+02 0.123E+02 0.261E+02 -.645E+01 -.172E+01 -.398E+01 -.554E-03 0.261E-03 -.361E-03 -.428E+02 0.106E+02 -.221E+02 0.492E+02 -.123E+02 0.261E+02 -.645E+01 0.172E+01 -.398E+01 -.554E-03 -.261E-03 -.361E-03 0.428E+02 0.106E+02 0.221E+02 -.492E+02 -.123E+02 -.261E+02 0.645E+01 0.172E+01 0.398E+01 0.554E-03 -.261E-03 0.361E-03 -.593E+02 0.493E-05 0.177E+02 0.662E+02 0.950E-12 -.203E+02 -.695E+01 0.000E+00 0.262E+01 -.309E-03 0.185E-09 -.182E-03 0.593E+02 -.493E-05 -.177E+02 -.662E+02 -.913E-12 0.203E+02 0.695E+01 0.000E+00 -.262E+01 0.309E-03 -.186E-09 0.182E-03 0.128E+02 0.148E-05 -.802E+02 -.132E+02 0.101E-11 0.883E+02 0.382E+00 0.000E+00 -.810E+01 0.909E-04 -.266E-08 0.441E-04 -.128E+02 -.148E-05 0.802E+02 0.132E+02 -.304E-12 -.883E+02 -.382E+00 0.000E+00 0.810E+01 -.909E-04 0.265E-08 -.441E-04 ----------------------------------------------------------------------------------------------- -.174E-10 -.463E-10 0.262E-09 0.112E-12 -.568E-12 0.284E-13 -.338E-13 -.355E-14 0.160E-13 -.152E-10 -.285E-10 -.445E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35232 0.00000 3.86084 -0.004089 0.000000 -0.003080 5.47921 0.00000 5.51755 0.004089 0.000000 0.003080 2.97138 0.00000 8.97054 0.006566 0.000000 -0.028268 15.86015 0.00000 0.40785 -0.006566 0.000000 0.028268 22.80440 4.93068 7.86306 0.006073 -0.001762 0.000093 15.70894 4.93068 1.43067 -0.006073 -0.001762 -0.000093 5.86803 3.08840 1.47300 -0.006073 0.001762 -0.000093 12.96349 3.08840 7.90539 0.006073 0.001762 0.000093 9.41576 0.00000 4.68919 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.49531 4.00954 4.71036 -0.000000 0.000000 -0.000000 14.33622 4.00954 4.66803 -0.000000 0.000000 -0.000000 19.47966 3.99307 2.20542 0.013284 0.010333 0.004075 19.03368 3.99307 7.08832 -0.013284 0.010333 -0.004075 9.19277 4.02602 7.13065 -0.013284 -0.010333 -0.004075 9.63875 4.02602 2.24774 0.013284 -0.010333 0.004075 21.13046 5.30881 4.81340 -0.015512 -0.007741 0.026561 17.38288 5.30881 4.48033 0.015512 -0.007741 -0.026561 7.54197 2.71028 4.52266 0.015512 0.007741 -0.026561 11.28955 2.71028 4.85573 -0.015512 0.007741 0.026561 16.89831 2.73119 9.23472 0.028237 0.009434 0.008208 21.61503 2.73119 0.05901 -0.028237 0.009434 -0.008208 11.77413 5.28789 0.10134 -0.028237 -0.009434 -0.008208 7.05740 5.28789 9.27705 0.028237 -0.009434 0.008208 3.74741 0.00000 2.73147 0.007254 0.000000 -0.006343 15.08412 0.00000 6.64691 -0.007254 0.000000 0.006343 2.15049 0.00000 5.97109 0.008796 0.000000 -0.004959 16.68104 0.00000 3.40730 -0.008796 0.000000 0.004959 23.17348 6.24613 1.14155 -0.000676 0.008914 0.003940 15.33986 6.24613 8.15218 0.000676 0.008914 -0.003940 5.49895 1.77296 8.19451 0.000676 -0.008914 -0.003940 13.33257 1.77296 1.18388 -0.000676 -0.008914 0.003940 20.28542 3.84243 8.65502 0.008935 -0.018773 0.004834 18.22792 3.84243 0.63872 -0.008935 -0.018773 -0.004834 8.38701 4.17665 0.68104 -0.008935 0.018773 -0.004834 10.44451 4.17665 8.69735 0.008935 0.018773 0.004834 20.68649 4.17276 3.96288 0.012665 0.012441 -0.020275 17.82685 4.17276 5.33086 -0.012665 0.012441 0.020275 7.98594 3.84632 5.37319 -0.012665 -0.012441 0.020275 10.84558 3.84632 4.00520 0.012665 -0.012441 -0.020275 20.56380 5.17372 6.16677 0.003110 -0.003821 -0.003981 17.94954 5.17372 3.12697 -0.003110 -0.003821 0.003981 8.10863 2.84537 3.16930 -0.003110 0.003821 0.003981 10.72289 2.84537 6.20909 0.003110 0.003821 -0.003981 20.69685 6.60214 4.18479 0.006254 0.005449 -0.013977 17.81649 6.60214 5.10895 -0.006254 0.005449 0.013977 7.97558 1.41695 5.15127 -0.006254 -0.005449 0.013977 10.85595 1.41695 4.22712 0.006254 -0.005449 -0.013977 20.25470 1.43284 8.99303 0.023413 0.024614 -0.007707 18.25864 1.43284 0.30070 -0.023413 0.024614 0.007707 8.41773 6.58625 0.34303 -0.023413 -0.024614 0.007707 10.41379 6.58625 9.03536 0.023413 -0.024614 -0.007707 21.10093 2.96443 1.44933 -0.013831 -0.009358 0.001967 17.41241 2.96443 7.84441 0.013831 -0.009358 -0.001967 7.57150 5.05466 7.88674 0.013831 0.009358 -0.001967 11.26002 5.05466 1.49165 -0.013831 0.009358 0.001967 22.61669 5.35970 4.89518 0.003947 0.006159 -0.014637 15.89665 5.35970 4.39856 -0.003947 0.006159 0.014637 6.05575 2.65938 4.44088 -0.003947 -0.006159 0.014637 12.77578 2.65938 4.93750 0.003947 -0.006159 -0.014637 3.40574 2.70126 0.15307 0.021172 0.004323 0.010935 15.42578 2.70126 9.22532 -0.021172 0.004323 -0.010935 25.26669 5.31783 9.18299 -0.021172 -0.004323 -0.010935 13.24665 5.31783 0.11074 0.021172 -0.004323 0.010935 0.59551 0.00000 1.99924 -0.042489 0.000000 0.005569 18.23601 0.00000 7.37915 0.042489 0.000000 -0.005569 9.96730 0.00000 6.64247 0.006593 0.000000 0.015953 8.86423 0.00000 2.73591 -0.006593 0.000000 -0.015953 3.63997 2.74140 6.11467 0.007887 -0.000932 0.015825 15.19155 2.74140 3.26371 -0.007887 -0.000932 -0.015825 25.03246 5.27769 3.22139 -0.007887 0.000932 -0.015825 13.48088 5.27769 6.07235 0.007887 0.000932 0.015825 20.19841 5.82531 1.56509 -0.018028 0.005931 0.011371 18.31493 5.82531 7.72865 0.018028 0.005931 -0.011371 8.47402 2.19377 7.77098 0.018028 -0.005931 -0.011371 10.35750 2.19377 1.60741 -0.018028 -0.005931 0.011371 19.81077 2.38874 6.03073 0.011790 -0.019507 0.007245 18.70257 2.38874 3.26301 -0.011790 -0.019507 -0.007245 8.86166 5.63035 3.30534 -0.011790 0.019507 -0.007245 9.96986 5.63035 6.07305 0.011790 0.019507 0.007245 3.58068 3.00580 3.19668 0.009268 -0.001092 0.008528 15.25085 3.00580 6.18170 -0.009268 -0.001092 -0.008528 25.09175 5.01328 6.13938 -0.009268 0.001092 -0.008528 13.42159 5.01328 3.15436 0.009268 0.001092 0.008528 12.31571 0.00000 7.80471 -0.012468 0.000000 0.021347 6.51581 0.00000 1.57368 0.012468 0.000000 -0.021347 1.54087 0.00000 2.26406 0.011946 0.000000 0.013447 17.29066 0.00000 7.11433 -0.011946 0.000000 -0.013447 0.07270 0.00000 2.81677 -0.018951 0.000000 0.011422 18.75883 0.00000 6.56162 0.018951 0.000000 -0.011422 10.90223 0.00000 6.99170 0.007416 0.000000 0.023120 7.92929 0.00000 2.38669 -0.007416 0.000000 -0.023120 9.40719 0.00000 7.43690 -0.003406 0.000000 -0.004966 9.42433 0.00000 1.94149 0.003406 0.000000 0.004966 4.25877 2.44438 6.85348 -0.011115 0.006368 -0.021700 14.57275 2.44438 2.52491 0.011115 0.006368 0.021700 24.41366 5.57470 2.48258 0.011115 -0.006368 0.021700 14.09968 5.57470 6.81115 -0.011115 -0.006368 -0.021700 3.07471 1.95442 5.92214 -0.018282 0.001907 -0.002466 15.75682 1.95442 3.45625 0.018282 0.001907 0.002466 25.59773 6.06466 3.41392 0.018282 -0.001907 0.002466 12.91561 6.06466 5.87981 -0.018282 -0.001907 -0.002466 21.10120 5.80395 1.16029 0.002771 -0.017972 -0.020173 17.41213 5.80395 8.13344 -0.002771 -0.017972 0.020173 7.57123 2.21513 8.17577 -0.002771 0.017972 0.020173 11.26030 2.21513 1.20262 0.002771 0.017972 -0.020173 20.34857 6.27697 2.43094 0.009348 -0.006889 -0.016358 18.16477 6.27697 6.86279 -0.009348 -0.006889 0.016358 8.32386 1.74211 6.90512 -0.009348 0.006889 0.016358 10.50766 1.74211 2.47327 0.009348 0.006889 -0.016358 20.21168 2.69864 5.18749 0.008925 0.002428 0.000407 18.30166 2.69864 4.10625 -0.008925 0.002428 -0.000407 8.46075 5.32044 4.14857 -0.008925 -0.002428 -0.000407 10.37078 5.32044 5.22982 0.008925 -0.002428 0.000407 20.40228 1.68402 6.37509 -0.013659 -0.001393 0.005074 18.11106 1.68402 2.91864 0.013659 -0.001393 -0.005074 8.27015 6.33507 2.96097 0.013659 0.001393 -0.005074 10.56138 6.33507 6.41742 -0.013659 0.001393 0.005074 3.64330 2.01879 3.14691 0.006459 0.003859 0.008996 15.18823 2.01879 6.23148 -0.006459 0.003859 -0.008996 25.02913 6.00030 6.18915 -0.006459 -0.003859 -0.008996 13.48421 6.00030 3.10458 0.006459 -0.003859 0.008996 22.43757 3.21311 2.60262 -0.019892 -0.000050 -0.003478 16.07577 3.21311 6.69111 0.019892 -0.000050 0.003478 6.23486 4.80598 6.73344 0.019892 0.000050 0.003478 12.59666 4.80598 2.64495 -0.019892 0.000050 -0.003478 13.25709 0.00000 7.48503 -0.001222 0.000000 0.011416 5.57443 0.00000 1.89336 0.001222 0.000000 -0.011416 12.30087 0.00000 8.78621 -0.011998 0.000000 0.001366 6.53065 0.00000 0.59217 0.011998 0.000000 -0.001366 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3048869381 eV energy without entropy= -689.3048869381 energy(sigma->0) = -689.30488694 d Force = 0.1217688E-03[-0.202E-04, 0.264E-03] d Energy = 0.1119559E-03 0.981E-05 d Force = 0.2523258E+00[ 0.252E+00, 0.253E+00] d Ewald = 0.4243454E+00-0.172E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6069621E-03 (-0.3546565E-01) number of electron 560.0000055 magnetization augmentation part 35.1291974 magnetization free energy = -0.676718189125E+03 energy without entropy= -0.676718189125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.6784786E-03 (-0.8032540E-03) number of electron 560.0000055 magnetization augmentation part 35.1281107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0071 1.0071 free energy = -0.676718867603E+03 energy without entropy= -0.676718867603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5684738E-04 (-0.1568125E-04) number of electron 560.0000055 magnetization augmentation part 35.1281153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5561 1.0414 2.0708 free energy = -0.676718810756E+03 energy without entropy= -0.676718810756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5052570E-05 (-0.1343601E-04) number of electron 560.0000055 magnetization augmentation part 35.1283810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4442 2.3169 1.0079 1.0079 free energy = -0.676718805703E+03 energy without entropy= -0.676718805703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.6834307E-06 (-0.2262843E-05) number of electron 560.0000055 magnetization augmentation part 35.1283810 magnetization free energy = -0.676718805020E+03 energy without entropy= -0.676718805020E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3898 2 -35.3898 3 -34.8650 4 -34.8650 5 -34.8139 6 -34.8139 7 -34.8139 8 -34.8139 9 -38.9931 10 -38.7478 11 -38.8951 12 -38.8951 13 -38.8606 14 -38.8606 15 -38.8606 16 -38.8606 17 -95.1151 18 -95.1151 19 -95.1151 20 -95.1151 21 -94.6101 22 -94.6101 23 -94.6101 24 -94.6101 25 -93.8076 26 -93.8076 27 -93.5020 28 -93.5020 29 -93.1316 30 -93.1316 31 -93.1316 32 -93.1316 33 -74.2191 34 -74.2191 35 -74.2191 36 -74.2191 37 -74.6722 38 -74.6722 39 -74.6722 40 -74.6722 41 -74.5599 42 -74.5599 43 -74.5599 44 -74.5599 45 -74.8075 46 -74.8075 47 -74.8075 48 -74.8075 49 -74.2371 50 -74.2371 51 -74.2371 52 -74.2371 53 -74.3090 54 -74.3090 55 -74.3090 56 -74.3090 57 -74.6918 58 -74.6918 59 -74.6918 60 -74.6918 61 -73.9576 62 -73.9576 63 -73.9576 64 -73.9576 65 -74.9799 66 -74.9799 67 -74.8058 68 -74.8058 69 -75.0637 70 -75.0637 71 -75.0637 72 -75.0637 73 -74.6594 74 -74.6594 75 -74.6594 76 -74.6594 77 -75.1149 78 -75.1149 79 -75.1149 80 -75.1149 81 -74.9336 82 -74.9336 83 -74.9336 84 -74.9336 85 -75.0463 86 -75.0463 87 -38.5107 88 -38.5107 89 -38.9465 90 -38.9465 91 -37.9736 92 -37.9736 93 -38.8536 94 -38.8536 95 -38.1374 96 -38.1373 97 -38.1374 98 -38.1373 99 -38.6351 100 -38.6352 101 -38.6351 102 -38.6352 103 -38.0244 104 -38.0243 105 -38.0244 106 -38.0243 107 -38.3143 108 -38.3144 109 -38.3143 110 -38.3144 111 -38.6714 112 -38.6714 113 -38.6714 114 -38.6714 115 -38.6696 116 -38.6695 117 -38.6696 118 -38.6695 119 -38.4366 120 -38.4366 121 -38.4366 122 -38.4366 123 -38.1723 124 -38.1723 125 -38.1723 126 -38.1723 127 -38.5106 128 -38.5106 129 -38.7209 130 -38.7209 E-fermi : -0.0547 XC(G=0): -8.6423 alpha+bet : -7.8910 Fermi energy: -0.0546952375 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1111 2.00000 2 -28.1111 2.00000 3 -27.6114 2.00000 4 -27.6112 2.00000 5 -27.5535 2.00000 6 -27.5533 2.00000 7 -27.5468 2.00000 8 -27.5468 2.00000 9 -23.5690 2.00000 10 -23.5589 2.00000 11 -23.4938 2.00000 12 -23.4902 2.00000 13 -23.0505 2.00000 14 -23.0454 2.00000 15 -22.9933 2.00000 16 -22.9889 2.00000 17 -19.9321 2.00000 18 -19.9117 2.00000 19 -19.8592 2.00000 20 -19.8469 2.00000 21 -19.7951 2.00000 22 -19.7922 2.00000 23 -19.7688 2.00000 24 -19.7307 2.00000 25 -19.6740 2.00000 26 -19.6709 2.00000 27 -19.6598 2.00000 28 -19.6337 2.00000 29 -19.6248 2.00000 30 -19.6196 2.00000 31 -19.5793 2.00000 32 -19.5763 2.00000 33 -19.5580 2.00000 34 -19.5543 2.00000 35 -19.5357 2.00000 36 -19.4960 2.00000 37 -19.3669 2.00000 38 -19.3497 2.00000 39 -19.3302 2.00000 40 -19.3113 2.00000 41 -19.3107 2.00000 42 -19.3023 2.00000 43 -19.2522 2.00000 44 -19.2436 2.00000 45 -19.2343 2.00000 46 -19.2269 2.00000 47 -19.1968 2.00000 48 -19.1952 2.00000 49 -19.1482 2.00000 50 -19.1341 2.00000 51 -18.9100 2.00000 52 -18.8673 2.00000 53 -18.8457 2.00000 54 -18.8261 2.00000 55 -18.8182 2.00000 56 -18.8050 2.00000 57 -18.7798 2.00000 58 -18.7786 2.00000 59 -18.7386 2.00000 60 -18.7282 2.00000 61 -18.6867 2.00000 62 -18.6720 2.00000 63 -13.4834 2.00000 64 -13.4822 2.00000 65 -13.1099 2.00000 66 -13.1076 2.00000 67 -12.9067 2.00000 68 -12.9036 2.00000 69 -12.7665 2.00000 70 -12.7640 2.00000 71 -11.6309 2.00000 72 -11.6305 2.00000 73 -11.6108 2.00000 74 -11.6085 2.00000 75 -11.5744 2.00000 76 -11.5742 2.00000 77 -11.1706 2.00000 78 -11.1629 2.00000 79 -11.1476 2.00000 80 -11.1404 2.00000 81 -11.1277 2.00000 82 -11.1268 2.00000 83 -11.1196 2.00000 84 -11.1084 2.00000 85 -11.0977 2.00000 86 -11.0927 2.00000 87 -11.0751 2.00000 88 -11.0719 2.00000 89 -11.0487 2.00000 90 -11.0459 2.00000 91 -11.0455 2.00000 92 -11.0439 2.00000 93 -11.0342 2.00000 94 -11.0329 2.00000 95 -9.5928 2.00000 96 -9.4072 2.00000 97 -9.3546 2.00000 98 -9.1806 2.00000 99 -8.9806 2.00000 100 -8.7449 2.00000 101 -8.7394 2.00000 102 -8.6185 2.00000 103 -8.0682 2.00000 104 -7.9880 2.00000 105 -7.7832 2.00000 106 -7.7703 2.00000 107 -7.7563 2.00000 108 -7.7461 2.00000 109 -7.6756 2.00000 110 -7.6630 2.00000 111 -7.5570 2.00000 112 -7.5510 2.00000 113 -7.5055 2.00000 114 -7.4956 2.00000 115 -7.4814 2.00000 116 -7.4578 2.00000 117 -7.4198 2.00000 118 -7.4154 2.00000 119 -7.3874 2.00000 120 -7.2767 2.00000 121 -7.2713 2.00000 122 -7.2397 2.00000 123 -7.1523 2.00000 124 -7.1258 2.00000 125 -7.0635 2.00000 126 -7.0134 2.00000 127 -6.9866 2.00000 128 -6.8384 2.00000 129 -6.8366 2.00000 130 -6.7283 2.00000 131 -6.6945 2.00000 132 -6.6779 2.00000 133 -6.6694 2.00000 134 -6.6146 2.00000 135 -6.5642 2.00000 136 -6.5536 2.00000 137 -6.4142 2.00000 138 -6.3527 2.00000 139 -6.2740 2.00000 140 -6.2570 2.00000 141 -6.2350 2.00000 142 -6.1164 2.00000 143 -6.1126 2.00000 144 -6.1047 2.00000 145 -5.9014 2.00000 146 -5.8923 2.00000 147 -5.7159 2.00000 148 -5.6791 2.00000 149 -5.4379 2.00000 150 -5.3882 2.00000 151 -5.2399 2.00000 152 -5.2102 2.00000 153 -5.0220 2.00000 154 -4.9429 2.00000 155 -4.9424 2.00000 156 -4.8056 2.00000 157 -4.7966 2.00000 158 -4.7525 2.00000 159 -4.6542 2.00000 160 -4.6407 2.00000 161 -4.6140 2.00000 162 -4.5523 2.00000 163 -4.5145 2.00000 164 -4.4812 2.00000 165 -4.3500 2.00000 166 -4.3421 2.00000 167 -4.1534 2.00000 168 -4.1336 2.00000 169 -3.9085 2.00000 170 -3.7989 2.00000 171 -3.7989 2.00000 172 -3.7768 2.00000 173 -3.7013 2.00000 174 -3.6773 2.00000 175 -3.6123 2.00000 176 -3.5665 2.00000 177 -3.4922 2.00000 178 -3.4596 2.00000 179 -3.4571 2.00000 180 -3.3933 2.00000 181 -3.3321 2.00000 182 -3.2856 2.00000 183 -3.2684 2.00000 184 -3.2428 2.00000 185 -3.2296 2.00000 186 -3.2287 2.00000 187 -3.1846 2.00000 188 -3.1677 2.00000 189 -3.1012 2.00000 190 -3.0958 2.00000 191 -3.0946 2.00000 192 -3.0189 2.00000 193 -2.9478 2.00000 194 -2.9476 2.00000 195 -2.8818 2.00000 196 -2.8531 2.00000 197 -2.8360 2.00000 198 -2.8137 2.00000 199 -2.7738 2.00000 200 -2.7420 2.00000 201 -2.7367 2.00000 202 -2.7113 2.00000 203 -2.5576 2.00000 204 -2.5137 2.00000 205 -2.5128 2.00000 206 -2.4842 2.00000 207 -2.4782 2.00000 208 -2.4673 2.00000 209 -2.3747 2.00000 210 -2.3405 2.00000 211 -2.3261 2.00000 212 -2.3189 2.00000 213 -2.2776 2.00000 214 -2.2521 2.00000 215 -2.2404 2.00000 216 -2.2025 2.00000 217 -2.1576 2.00000 218 -2.1196 2.00000 219 -2.0028 2.00000 220 -1.9664 2.00000 221 -1.9350 2.00000 222 -1.9047 2.00000 223 -1.8239 2.00000 224 -1.8214 2.00000 225 -1.7956 2.00000 226 -1.7917 2.00000 227 -1.7602 2.00000 228 -1.6608 2.00000 229 -1.6496 2.00000 230 -1.6446 2.00000 231 -1.5986 2.00000 232 -1.5805 2.00000 233 -1.5565 2.00000 234 -1.5507 2.00000 235 -1.4343 2.00000 236 -1.4205 2.00000 237 -1.3888 2.00000 238 -1.3757 2.00000 239 -1.3532 2.00000 240 -1.3452 2.00000 241 -1.3162 2.00000 242 -1.3093 2.00000 243 -1.2948 2.00000 244 -1.2869 2.00000 245 -1.2477 2.00000 246 -1.2297 2.00000 247 -1.2110 2.00000 248 -1.1939 2.00000 249 -1.1618 2.00000 250 -1.1462 2.00000 251 -1.1071 2.00000 252 -1.0758 2.00000 253 -1.0719 2.00000 254 -1.0625 2.00000 255 -1.0350 2.00000 256 -0.9901 2.00000 257 -0.9798 2.00000 258 -0.9402 2.00000 259 -0.9279 2.00000 260 -0.9120 2.00000 261 -0.8980 2.00000 262 -0.8899 2.00000 263 -0.8824 2.00000 264 -0.8823 2.00000 265 -0.8517 2.00000 266 -0.8361 2.00000 267 -0.7815 2.00000 268 -0.7356 2.00000 269 -0.7050 2.00000 270 -0.6628 2.00000 271 -0.6476 2.00000 272 -0.6344 2.00000 273 -0.6189 2.00000 274 -0.6137 2.00000 275 -0.5745 2.00000 276 -0.5542 2.00000 277 -0.4700 2.00000 278 -0.4673 2.00000 279 -0.3755 2.00000 280 -0.3348 2.00000 281 4.6535 0.00000 282 5.7826 0.00000 283 5.9298 0.00000 284 6.3825 0.00000 285 6.3957 0.00000 286 6.5421 0.00000 287 6.5518 0.00000 288 6.6763 0.00000 289 6.8354 0.00000 290 6.8901 0.00000 291 7.1004 0.00000 292 7.1386 0.00000 293 7.1834 0.00000 294 7.2370 0.00000 295 7.2739 0.00000 296 7.3280 0.00000 297 7.3551 0.00000 298 7.3975 0.00000 299 7.6497 0.00000 300 7.6944 0.00000 301 7.7246 0.00000 302 7.7311 0.00000 303 7.7395 0.00000 304 7.7743 0.00000 305 7.7901 0.00000 306 7.8526 0.00000 307 7.8733 0.00000 308 7.9036 0.00000 309 7.9091 0.00000 310 7.9469 0.00000 311 7.9617 0.00000 312 7.9728 0.00000 313 7.9989 0.00000 314 8.0396 0.00000 315 8.1018 0.00000 316 8.1039 0.00000 317 8.1190 0.00000 318 8.1766 0.00000 319 8.1888 0.00000 320 8.1938 0.00000 321 8.2410 0.00000 322 8.2799 0.00000 323 8.3103 0.00000 324 8.4176 0.00000 325 8.4287 0.00000 326 8.4303 0.00000 327 8.4398 0.00000 328 8.4402 0.00000 329 8.5304 0.00000 330 8.5450 0.00000 331 8.6237 0.00000 332 8.6357 0.00000 333 8.6482 0.00000 334 8.6974 0.00000 335 8.7115 0.00000 336 8.7730 0.00000 337 8.8143 0.00000 338 8.8398 0.00000 339 8.9007 0.00000 340 8.9249 0.00000 341 8.9261 0.00000 342 8.9537 0.00000 343 8.9976 0.00000 344 9.0261 0.00000 345 9.0398 0.00000 346 9.1093 0.00000 347 9.1219 0.00000 348 9.1353 0.00000 349 9.1672 0.00000 350 9.1932 0.00000 351 9.2138 0.00000 352 9.2434 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1111 2.00000 2 -28.1111 2.00000 3 -27.6113 2.00000 4 -27.6113 2.00000 5 -27.5534 2.00000 6 -27.5534 2.00000 7 -27.5468 2.00000 8 -27.5468 2.00000 9 -23.5682 2.00000 10 -23.5597 2.00000 11 -23.4946 2.00000 12 -23.4894 2.00000 13 -23.0510 2.00000 14 -23.0449 2.00000 15 -22.9927 2.00000 16 -22.9895 2.00000 17 -19.9271 2.00000 18 -19.9178 2.00000 19 -19.8568 2.00000 20 -19.8461 2.00000 21 -19.7948 2.00000 22 -19.7941 2.00000 23 -19.7670 2.00000 24 -19.7360 2.00000 25 -19.6722 2.00000 26 -19.6700 2.00000 27 -19.6574 2.00000 28 -19.6308 2.00000 29 -19.6295 2.00000 30 -19.6173 2.00000 31 -19.5845 2.00000 32 -19.5786 2.00000 33 -19.5554 2.00000 34 -19.5534 2.00000 35 -19.5354 2.00000 36 -19.4952 2.00000 37 -19.3662 2.00000 38 -19.3503 2.00000 39 -19.3300 2.00000 40 -19.3118 2.00000 41 -19.3087 2.00000 42 -19.3037 2.00000 43 -19.2477 2.00000 44 -19.2428 2.00000 45 -19.2415 2.00000 46 -19.2272 2.00000 47 -19.2008 2.00000 48 -19.1886 2.00000 49 -19.1450 2.00000 50 -19.1379 2.00000 51 -18.9099 2.00000 52 -18.8678 2.00000 53 -18.8457 2.00000 54 -18.8267 2.00000 55 -18.8183 2.00000 56 -18.8043 2.00000 57 -18.7799 2.00000 58 -18.7779 2.00000 59 -18.7388 2.00000 60 -18.7282 2.00000 61 -18.6871 2.00000 62 -18.6719 2.00000 63 -13.4831 2.00000 64 -13.4826 2.00000 65 -13.1101 2.00000 66 -13.1073 2.00000 67 -12.9055 2.00000 68 -12.9049 2.00000 69 -12.7654 2.00000 70 -12.7649 2.00000 71 -11.6311 2.00000 72 -11.6306 2.00000 73 -11.6100 2.00000 74 -11.6092 2.00000 75 -11.5744 2.00000 76 -11.5743 2.00000 77 -11.1675 2.00000 78 -11.1672 2.00000 79 -11.1451 2.00000 80 -11.1447 2.00000 81 -11.1238 2.00000 82 -11.1230 2.00000 83 -11.1182 2.00000 84 -11.1171 2.00000 85 -11.0938 2.00000 86 -11.0936 2.00000 87 -11.0737 2.00000 88 -11.0737 2.00000 89 -11.0479 2.00000 90 -11.0477 2.00000 91 -11.0447 2.00000 92 -11.0446 2.00000 93 -11.0334 2.00000 94 -11.0334 2.00000 95 -9.5867 2.00000 96 -9.4167 2.00000 97 -9.3501 2.00000 98 -9.1931 2.00000 99 -8.9432 2.00000 100 -8.7889 2.00000 101 -8.7309 2.00000 102 -8.6109 2.00000 103 -8.0402 2.00000 104 -8.0180 2.00000 105 -7.7935 2.00000 106 -7.7774 2.00000 107 -7.7376 2.00000 108 -7.7230 2.00000 109 -7.6882 2.00000 110 -7.6280 2.00000 111 -7.6079 2.00000 112 -7.5412 2.00000 113 -7.5292 2.00000 114 -7.5200 2.00000 115 -7.4630 2.00000 116 -7.4271 2.00000 117 -7.4084 2.00000 118 -7.4034 2.00000 119 -7.3777 2.00000 120 -7.3198 2.00000 121 -7.2597 2.00000 122 -7.2100 2.00000 123 -7.1681 2.00000 124 -7.1408 2.00000 125 -7.0472 2.00000 126 -7.0144 2.00000 127 -6.9679 2.00000 128 -6.9621 2.00000 129 -6.7888 2.00000 130 -6.7229 2.00000 131 -6.6796 2.00000 132 -6.6703 2.00000 133 -6.6471 2.00000 134 -6.6086 2.00000 135 -6.5625 2.00000 136 -6.5504 2.00000 137 -6.4381 2.00000 138 -6.3442 2.00000 139 -6.2810 2.00000 140 -6.2495 2.00000 141 -6.2455 2.00000 142 -6.1203 2.00000 143 -6.1085 2.00000 144 -6.1049 2.00000 145 -5.9096 2.00000 146 -5.8848 2.00000 147 -5.7082 2.00000 148 -5.6856 2.00000 149 -5.4199 2.00000 150 -5.3994 2.00000 151 -5.2655 2.00000 152 -5.2085 2.00000 153 -5.0007 2.00000 154 -4.9790 2.00000 155 -4.8654 2.00000 156 -4.8228 2.00000 157 -4.7561 2.00000 158 -4.7286 2.00000 159 -4.7131 2.00000 160 -4.6554 2.00000 161 -4.6332 2.00000 162 -4.5498 2.00000 163 -4.4924 2.00000 164 -4.4888 2.00000 165 -4.3614 2.00000 166 -4.3486 2.00000 167 -4.1605 2.00000 168 -4.1293 2.00000 169 -3.9225 2.00000 170 -3.8091 2.00000 171 -3.7890 2.00000 172 -3.7620 2.00000 173 -3.6941 2.00000 174 -3.6832 2.00000 175 -3.6174 2.00000 176 -3.5879 2.00000 177 -3.4784 2.00000 178 -3.4735 2.00000 179 -3.4549 2.00000 180 -3.4083 2.00000 181 -3.3280 2.00000 182 -3.2891 2.00000 183 -3.2617 2.00000 184 -3.2465 2.00000 185 -3.1984 2.00000 186 -3.1971 2.00000 187 -3.1739 2.00000 188 -3.1496 2.00000 189 -3.1442 2.00000 190 -3.1029 2.00000 191 -3.0777 2.00000 192 -3.0127 2.00000 193 -2.9604 2.00000 194 -2.9407 2.00000 195 -2.9275 2.00000 196 -2.8570 2.00000 197 -2.8373 2.00000 198 -2.7847 2.00000 199 -2.7535 2.00000 200 -2.7487 2.00000 201 -2.7477 2.00000 202 -2.6949 2.00000 203 -2.5278 2.00000 204 -2.5164 2.00000 205 -2.5107 2.00000 206 -2.4981 2.00000 207 -2.4775 2.00000 208 -2.4764 2.00000 209 -2.3862 2.00000 210 -2.3435 2.00000 211 -2.3200 2.00000 212 -2.3145 2.00000 213 -2.2722 2.00000 214 -2.2477 2.00000 215 -2.2437 2.00000 216 -2.2090 2.00000 217 -2.1495 2.00000 218 -2.1291 2.00000 219 -1.9912 2.00000 220 -1.9680 2.00000 221 -1.9535 2.00000 222 -1.9374 2.00000 223 -1.8392 2.00000 224 -1.8207 2.00000 225 -1.7873 2.00000 226 -1.7701 2.00000 227 -1.7240 2.00000 228 -1.6796 2.00000 229 -1.6544 2.00000 230 -1.6540 2.00000 231 -1.5853 2.00000 232 -1.5787 2.00000 233 -1.5701 2.00000 234 -1.5172 2.00000 235 -1.4691 2.00000 236 -1.4024 2.00000 237 -1.3858 2.00000 238 -1.3812 2.00000 239 -1.3490 2.00000 240 -1.3436 2.00000 241 -1.3336 2.00000 242 -1.3159 2.00000 243 -1.2858 2.00000 244 -1.2649 2.00000 245 -1.2517 2.00000 246 -1.2501 2.00000 247 -1.1917 2.00000 248 -1.1883 2.00000 249 -1.1774 2.00000 250 -1.1257 2.00000 251 -1.1012 2.00000 252 -1.0992 2.00000 253 -1.0827 2.00000 254 -1.0614 2.00000 255 -1.0458 2.00000 256 -0.9854 2.00000 257 -0.9702 2.00000 258 -0.9404 2.00000 259 -0.9388 2.00000 260 -0.9169 2.00000 261 -0.9121 2.00000 262 -0.8953 2.00000 263 -0.8865 2.00000 264 -0.8842 2.00000 265 -0.8145 2.00000 266 -0.8108 2.00000 267 -0.7887 2.00000 268 -0.7279 2.00000 269 -0.6951 2.00000 270 -0.6627 2.00000 271 -0.6552 2.00000 272 -0.6414 2.00000 273 -0.6294 2.00000 274 -0.6181 2.00000 275 -0.5706 2.00000 276 -0.5646 2.00000 277 -0.5153 2.00000 278 -0.3924 2.00000 279 -0.3868 2.00000 280 -0.3607 2.00000 281 5.0334 0.00000 282 5.1363 0.00000 283 6.1023 0.00000 284 6.1419 0.00000 285 6.5070 0.00000 286 6.5403 0.00000 287 6.5502 0.00000 288 6.7551 0.00000 289 6.9372 0.00000 290 7.0774 0.00000 291 7.0819 0.00000 292 7.1258 0.00000 293 7.2430 0.00000 294 7.2658 0.00000 295 7.3071 0.00000 296 7.3708 0.00000 297 7.3951 0.00000 298 7.5409 0.00000 299 7.5414 0.00000 300 7.5939 0.00000 301 7.6372 0.00000 302 7.6748 0.00000 303 7.7430 0.00000 304 7.7532 0.00000 305 7.7998 0.00000 306 7.8041 0.00000 307 7.8448 0.00000 308 7.8843 0.00000 309 7.9003 0.00000 310 7.9176 0.00000 311 7.9539 0.00000 312 7.9607 0.00000 313 8.0278 0.00000 314 8.0332 0.00000 315 8.0625 0.00000 316 8.0824 0.00000 317 8.1557 0.00000 318 8.1925 0.00000 319 8.2144 0.00000 320 8.2486 0.00000 321 8.2633 0.00000 322 8.2903 0.00000 323 8.3401 0.00000 324 8.3456 0.00000 325 8.3736 0.00000 326 8.3989 0.00000 327 8.4145 0.00000 328 8.4389 0.00000 329 8.5081 0.00000 330 8.5373 0.00000 331 8.5803 0.00000 332 8.5827 0.00000 333 8.6499 0.00000 334 8.7337 0.00000 335 8.7421 0.00000 336 8.8245 0.00000 337 8.8336 0.00000 338 8.8406 0.00000 339 8.8604 0.00000 340 8.9337 0.00000 341 8.9565 0.00000 342 8.9583 0.00000 343 8.9843 0.00000 344 8.9944 0.00000 345 9.0407 0.00000 346 9.0703 0.00000 347 9.1446 0.00000 348 9.1645 0.00000 349 9.1997 0.00000 350 9.2261 0.00000 351 9.2357 0.00000 352 9.2496 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1111 2.00000 2 -28.1111 2.00000 3 -27.6114 2.00000 4 -27.6112 2.00000 5 -27.5535 2.00000 6 -27.5533 2.00000 7 -27.5468 2.00000 8 -27.5468 2.00000 9 -23.5674 2.00000 10 -23.5605 2.00000 11 -23.4955 2.00000 12 -23.4886 2.00000 13 -23.0516 2.00000 14 -23.0443 2.00000 15 -22.9922 2.00000 16 -22.9901 2.00000 17 -19.9338 2.00000 18 -19.9093 2.00000 19 -19.8573 2.00000 20 -19.8460 2.00000 21 -19.7966 2.00000 22 -19.7937 2.00000 23 -19.7638 2.00000 24 -19.7405 2.00000 25 -19.6763 2.00000 26 -19.6627 2.00000 27 -19.6579 2.00000 28 -19.6308 2.00000 29 -19.6299 2.00000 30 -19.6228 2.00000 31 -19.5836 2.00000 32 -19.5787 2.00000 33 -19.5541 2.00000 34 -19.5525 2.00000 35 -19.5368 2.00000 36 -19.4941 2.00000 37 -19.3633 2.00000 38 -19.3515 2.00000 39 -19.3300 2.00000 40 -19.3152 2.00000 41 -19.3101 2.00000 42 -19.2998 2.00000 43 -19.2459 2.00000 44 -19.2447 2.00000 45 -19.2370 2.00000 46 -19.2337 2.00000 47 -19.2042 2.00000 48 -19.1821 2.00000 49 -19.1424 2.00000 50 -19.1421 2.00000 51 -18.9096 2.00000 52 -18.8685 2.00000 53 -18.8456 2.00000 54 -18.8277 2.00000 55 -18.8180 2.00000 56 -18.8035 2.00000 57 -18.7802 2.00000 58 -18.7773 2.00000 59 -18.7390 2.00000 60 -18.7283 2.00000 61 -18.6874 2.00000 62 -18.6717 2.00000 63 -13.4839 2.00000 64 -13.4818 2.00000 65 -13.1102 2.00000 66 -13.1070 2.00000 67 -12.9062 2.00000 68 -12.9041 2.00000 69 -12.7669 2.00000 70 -12.7634 2.00000 71 -11.6318 2.00000 72 -11.6303 2.00000 73 -11.6099 2.00000 74 -11.6093 2.00000 75 -11.5744 2.00000 76 -11.5742 2.00000 77 -11.1702 2.00000 78 -11.1631 2.00000 79 -11.1480 2.00000 80 -11.1397 2.00000 81 -11.1278 2.00000 82 -11.1270 2.00000 83 -11.1190 2.00000 84 -11.1097 2.00000 85 -11.0986 2.00000 86 -11.0923 2.00000 87 -11.0752 2.00000 88 -11.0717 2.00000 89 -11.0494 2.00000 90 -11.0468 2.00000 91 -11.0449 2.00000 92 -11.0433 2.00000 93 -11.0341 2.00000 94 -11.0331 2.00000 95 -9.5868 2.00000 96 -9.4095 2.00000 97 -9.3526 2.00000 98 -9.1882 2.00000 99 -8.9496 2.00000 100 -8.7828 2.00000 101 -8.7820 2.00000 102 -8.5634 2.00000 103 -8.0565 2.00000 104 -7.9810 2.00000 105 -7.8054 2.00000 106 -7.8054 2.00000 107 -7.7272 2.00000 108 -7.7126 2.00000 109 -7.6966 2.00000 110 -7.6628 2.00000 111 -7.5993 2.00000 112 -7.5283 2.00000 113 -7.4988 2.00000 114 -7.4870 2.00000 115 -7.4663 2.00000 116 -7.4620 2.00000 117 -7.4224 2.00000 118 -7.3849 2.00000 119 -7.3617 2.00000 120 -7.3348 2.00000 121 -7.2620 2.00000 122 -7.2304 2.00000 123 -7.1883 2.00000 124 -7.1330 2.00000 125 -7.0626 2.00000 126 -7.0065 2.00000 127 -6.9406 2.00000 128 -6.9129 2.00000 129 -6.8669 2.00000 130 -6.7313 2.00000 131 -6.6687 2.00000 132 -6.6652 2.00000 133 -6.6481 2.00000 134 -6.5852 2.00000 135 -6.5713 2.00000 136 -6.5410 2.00000 137 -6.4176 2.00000 138 -6.3737 2.00000 139 -6.2770 2.00000 140 -6.2496 2.00000 141 -6.2416 2.00000 142 -6.1180 2.00000 143 -6.1171 2.00000 144 -6.0999 2.00000 145 -5.9197 2.00000 146 -5.8768 2.00000 147 -5.6995 2.00000 148 -5.6888 2.00000 149 -5.4527 2.00000 150 -5.3556 2.00000 151 -5.2881 2.00000 152 -5.2071 2.00000 153 -5.0293 2.00000 154 -4.9505 2.00000 155 -4.8729 2.00000 156 -4.7883 2.00000 157 -4.7234 2.00000 158 -4.7190 2.00000 159 -4.6995 2.00000 160 -4.6957 2.00000 161 -4.6483 2.00000 162 -4.5678 2.00000 163 -4.5459 2.00000 164 -4.4317 2.00000 165 -4.3670 2.00000 166 -4.3566 2.00000 167 -4.1644 2.00000 168 -4.1249 2.00000 169 -3.9391 2.00000 170 -3.7899 2.00000 171 -3.7795 2.00000 172 -3.7760 2.00000 173 -3.7141 2.00000 174 -3.6856 2.00000 175 -3.5951 2.00000 176 -3.5698 2.00000 177 -3.4885 2.00000 178 -3.4836 2.00000 179 -3.4312 2.00000 180 -3.4167 2.00000 181 -3.3435 2.00000 182 -3.2962 2.00000 183 -3.2492 2.00000 184 -3.2480 2.00000 185 -3.2158 2.00000 186 -3.1839 2.00000 187 -3.1834 2.00000 188 -3.1601 2.00000 189 -3.1137 2.00000 190 -3.1057 2.00000 191 -3.0657 2.00000 192 -3.0588 2.00000 193 -2.9638 2.00000 194 -2.9263 2.00000 195 -2.8838 2.00000 196 -2.8484 2.00000 197 -2.8166 2.00000 198 -2.7832 2.00000 199 -2.7805 2.00000 200 -2.7736 2.00000 201 -2.7229 2.00000 202 -2.6952 2.00000 203 -2.5553 2.00000 204 -2.5233 2.00000 205 -2.5025 2.00000 206 -2.4868 2.00000 207 -2.4836 2.00000 208 -2.4480 2.00000 209 -2.3957 2.00000 210 -2.3521 2.00000 211 -2.3432 2.00000 212 -2.2846 2.00000 213 -2.2515 2.00000 214 -2.2494 2.00000 215 -2.2482 2.00000 216 -2.2192 2.00000 217 -2.1442 2.00000 218 -2.1424 2.00000 219 -2.0049 2.00000 220 -1.9779 2.00000 221 -1.9273 2.00000 222 -1.8756 2.00000 223 -1.8448 2.00000 224 -1.8339 2.00000 225 -1.8337 2.00000 226 -1.7906 2.00000 227 -1.7331 2.00000 228 -1.6805 2.00000 229 -1.6562 2.00000 230 -1.6282 2.00000 231 -1.5898 2.00000 232 -1.5875 2.00000 233 -1.5728 2.00000 234 -1.5045 2.00000 235 -1.4422 2.00000 236 -1.4398 2.00000 237 -1.3877 2.00000 238 -1.3770 2.00000 239 -1.3597 2.00000 240 -1.3387 2.00000 241 -1.3332 2.00000 242 -1.3218 2.00000 243 -1.3166 2.00000 244 -1.2634 2.00000 245 -1.2531 2.00000 246 -1.2272 2.00000 247 -1.2137 2.00000 248 -1.1787 2.00000 249 -1.1602 2.00000 250 -1.1417 2.00000 251 -1.1069 2.00000 252 -1.0696 2.00000 253 -1.0600 2.00000 254 -1.0478 2.00000 255 -1.0222 2.00000 256 -0.9934 2.00000 257 -0.9807 2.00000 258 -0.9633 2.00000 259 -0.9618 2.00000 260 -0.9330 2.00000 261 -0.9131 2.00000 262 -0.8918 2.00000 263 -0.8854 2.00000 264 -0.8630 2.00000 265 -0.8198 2.00000 266 -0.7948 2.00000 267 -0.7828 2.00000 268 -0.7298 2.00000 269 -0.6902 2.00000 270 -0.6871 2.00000 271 -0.6557 2.00000 272 -0.6359 2.00000 273 -0.6314 2.00000 274 -0.6139 2.00000 275 -0.5752 2.00000 276 -0.5610 2.00000 277 -0.5022 2.00000 278 -0.4431 2.00000 279 -0.3820 2.00000 280 -0.3276 2.00000 281 5.2444 0.00000 282 5.3567 0.00000 283 5.3889 0.00000 284 6.0242 0.00000 285 6.4787 0.00000 286 6.6227 0.00000 287 6.8277 0.00000 288 6.8354 0.00000 289 7.0096 0.00000 290 7.1002 0.00000 291 7.1241 0.00000 292 7.1550 0.00000 293 7.1702 0.00000 294 7.3552 0.00000 295 7.3568 0.00000 296 7.3701 0.00000 297 7.3919 0.00000 298 7.4516 0.00000 299 7.5816 0.00000 300 7.5832 0.00000 301 7.6306 0.00000 302 7.6788 0.00000 303 7.7034 0.00000 304 7.7178 0.00000 305 7.7817 0.00000 306 7.8069 0.00000 307 7.8369 0.00000 308 7.8488 0.00000 309 7.8891 0.00000 310 7.8960 0.00000 311 7.9356 0.00000 312 7.9626 0.00000 313 8.0297 0.00000 314 8.0328 0.00000 315 8.1072 0.00000 316 8.1133 0.00000 317 8.1716 0.00000 318 8.1864 0.00000 319 8.2047 0.00000 320 8.2131 0.00000 321 8.2304 0.00000 322 8.2598 0.00000 323 8.3767 0.00000 324 8.3965 0.00000 325 8.3998 0.00000 326 8.4270 0.00000 327 8.4617 0.00000 328 8.4931 0.00000 329 8.5070 0.00000 330 8.5325 0.00000 331 8.5737 0.00000 332 8.6210 0.00000 333 8.6976 0.00000 334 8.7412 0.00000 335 8.7561 0.00000 336 8.7612 0.00000 337 8.7856 0.00000 338 8.8091 0.00000 339 8.8134 0.00000 340 8.8413 0.00000 341 8.8487 0.00000 342 8.9166 0.00000 343 8.9454 0.00000 344 9.0063 0.00000 345 9.0413 0.00000 346 9.0500 0.00000 347 9.0592 0.00000 348 9.1019 0.00000 349 9.1311 0.00000 350 9.1974 0.00000 351 9.2997 0.00000 352 9.3078 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1111 2.00000 2 -28.1111 2.00000 3 -27.6114 2.00000 4 -27.6112 2.00000 5 -27.5534 2.00000 6 -27.5533 2.00000 7 -27.5468 2.00000 8 -27.5468 2.00000 9 -23.5687 2.00000 10 -23.5588 2.00000 11 -23.4937 2.00000 12 -23.4901 2.00000 13 -23.0506 2.00000 14 -23.0456 2.00000 15 -22.9934 2.00000 16 -22.9889 2.00000 17 -19.9366 2.00000 18 -19.9165 2.00000 19 -19.8561 2.00000 20 -19.8498 2.00000 21 -19.7943 2.00000 22 -19.7930 2.00000 23 -19.7682 2.00000 24 -19.7222 2.00000 25 -19.6772 2.00000 26 -19.6706 2.00000 27 -19.6389 2.00000 28 -19.6371 2.00000 29 -19.6306 2.00000 30 -19.6236 2.00000 31 -19.5817 2.00000 32 -19.5766 2.00000 33 -19.5594 2.00000 34 -19.5525 2.00000 35 -19.5455 2.00000 36 -19.4832 2.00000 37 -19.3655 2.00000 38 -19.3488 2.00000 39 -19.3305 2.00000 40 -19.3097 2.00000 41 -19.3095 2.00000 42 -19.3034 2.00000 43 -19.2526 2.00000 44 -19.2435 2.00000 45 -19.2374 2.00000 46 -19.2135 2.00000 47 -19.1980 2.00000 48 -19.1881 2.00000 49 -19.1584 2.00000 50 -19.1407 2.00000 51 -18.9100 2.00000 52 -18.8681 2.00000 53 -18.8469 2.00000 54 -18.8286 2.00000 55 -18.8190 2.00000 56 -18.8049 2.00000 57 -18.7818 2.00000 58 -18.7789 2.00000 59 -18.7382 2.00000 60 -18.7276 2.00000 61 -18.6866 2.00000 62 -18.6717 2.00000 63 -13.4877 2.00000 64 -13.4875 2.00000 65 -13.1017 2.00000 66 -13.0985 2.00000 67 -12.9081 2.00000 68 -12.9047 2.00000 69 -12.7671 2.00000 70 -12.7627 2.00000 71 -11.6316 2.00000 72 -11.6313 2.00000 73 -11.6108 2.00000 74 -11.6090 2.00000 75 -11.5757 2.00000 76 -11.5751 2.00000 77 -11.1716 2.00000 78 -11.1638 2.00000 79 -11.1481 2.00000 80 -11.1407 2.00000 81 -11.1275 2.00000 82 -11.1265 2.00000 83 -11.1201 2.00000 84 -11.1096 2.00000 85 -11.0979 2.00000 86 -11.0926 2.00000 87 -11.0751 2.00000 88 -11.0724 2.00000 89 -11.0477 2.00000 90 -11.0472 2.00000 91 -11.0459 2.00000 92 -11.0438 2.00000 93 -11.0344 2.00000 94 -11.0333 2.00000 95 -9.5677 2.00000 96 -9.3735 2.00000 97 -9.3289 2.00000 98 -9.1497 2.00000 99 -9.0038 2.00000 100 -8.8019 2.00000 101 -8.7962 2.00000 102 -8.6509 2.00000 103 -8.0305 2.00000 104 -7.9880 2.00000 105 -7.8167 2.00000 106 -7.7689 2.00000 107 -7.7568 2.00000 108 -7.7475 2.00000 109 -7.6946 2.00000 110 -7.6808 2.00000 111 -7.5667 2.00000 112 -7.5444 2.00000 113 -7.5170 2.00000 114 -7.5166 2.00000 115 -7.4615 2.00000 116 -7.4409 2.00000 117 -7.4278 2.00000 118 -7.3804 2.00000 119 -7.3451 2.00000 120 -7.3014 2.00000 121 -7.2889 2.00000 122 -7.2604 2.00000 123 -7.1294 2.00000 124 -7.1268 2.00000 125 -7.0530 2.00000 126 -6.9628 2.00000 127 -6.9562 2.00000 128 -6.9479 2.00000 129 -6.7750 2.00000 130 -6.7435 2.00000 131 -6.6793 2.00000 132 -6.6568 2.00000 133 -6.6457 2.00000 134 -6.6026 2.00000 135 -6.5934 2.00000 136 -6.5025 2.00000 137 -6.4511 2.00000 138 -6.3298 2.00000 139 -6.2718 2.00000 140 -6.2579 2.00000 141 -6.2392 2.00000 142 -6.1630 2.00000 143 -6.1420 2.00000 144 -6.0765 2.00000 145 -5.9079 2.00000 146 -5.8903 2.00000 147 -5.7243 2.00000 148 -5.6682 2.00000 149 -5.4357 2.00000 150 -5.3675 2.00000 151 -5.2087 2.00000 152 -5.1979 2.00000 153 -5.0500 2.00000 154 -4.9650 2.00000 155 -4.9308 2.00000 156 -4.7952 2.00000 157 -4.7743 2.00000 158 -4.7705 2.00000 159 -4.6704 2.00000 160 -4.6562 2.00000 161 -4.6111 2.00000 162 -4.5873 2.00000 163 -4.5253 2.00000 164 -4.4300 2.00000 165 -4.3296 2.00000 166 -4.2868 2.00000 167 -4.2375 2.00000 168 -4.2053 2.00000 169 -3.8920 2.00000 170 -3.8679 2.00000 171 -3.8100 2.00000 172 -3.7723 2.00000 173 -3.6753 2.00000 174 -3.6682 2.00000 175 -3.6030 2.00000 176 -3.5600 2.00000 177 -3.4162 2.00000 178 -3.3769 2.00000 179 -3.3366 2.00000 180 -3.3260 2.00000 181 -3.2835 2.00000 182 -3.2732 2.00000 183 -3.2641 2.00000 184 -3.2308 2.00000 185 -3.2092 2.00000 186 -3.1905 2.00000 187 -3.1734 2.00000 188 -3.1713 2.00000 189 -3.1540 2.00000 190 -3.1433 2.00000 191 -3.0639 2.00000 192 -3.0580 2.00000 193 -3.0210 2.00000 194 -3.0138 2.00000 195 -2.8912 2.00000 196 -2.8582 2.00000 197 -2.8517 2.00000 198 -2.8406 2.00000 199 -2.8229 2.00000 200 -2.7668 2.00000 201 -2.7253 2.00000 202 -2.6843 2.00000 203 -2.5723 2.00000 204 -2.5675 2.00000 205 -2.5673 2.00000 206 -2.5552 2.00000 207 -2.4862 2.00000 208 -2.4846 2.00000 209 -2.3665 2.00000 210 -2.3429 2.00000 211 -2.2810 2.00000 212 -2.2786 2.00000 213 -2.2737 2.00000 214 -2.2426 2.00000 215 -2.2198 2.00000 216 -2.2183 2.00000 217 -2.1821 2.00000 218 -2.0948 2.00000 219 -1.9938 2.00000 220 -1.9467 2.00000 221 -1.8710 2.00000 222 -1.8680 2.00000 223 -1.8210 2.00000 224 -1.8021 2.00000 225 -1.7968 2.00000 226 -1.7587 2.00000 227 -1.7497 2.00000 228 -1.6999 2.00000 229 -1.6313 2.00000 230 -1.6159 2.00000 231 -1.5980 2.00000 232 -1.5844 2.00000 233 -1.5648 2.00000 234 -1.5367 2.00000 235 -1.4475 2.00000 236 -1.4442 2.00000 237 -1.4288 2.00000 238 -1.3727 2.00000 239 -1.3661 2.00000 240 -1.3313 2.00000 241 -1.3136 2.00000 242 -1.3020 2.00000 243 -1.2765 2.00000 244 -1.2762 2.00000 245 -1.2653 2.00000 246 -1.2295 2.00000 247 -1.2205 2.00000 248 -1.2028 2.00000 249 -1.1432 2.00000 250 -1.1255 2.00000 251 -1.0953 2.00000 252 -1.0741 2.00000 253 -1.0663 2.00000 254 -1.0603 2.00000 255 -1.0382 2.00000 256 -1.0028 2.00000 257 -0.9968 2.00000 258 -0.9796 2.00000 259 -0.9715 2.00000 260 -0.9679 2.00000 261 -0.9018 2.00000 262 -0.8971 2.00000 263 -0.8960 2.00000 264 -0.8948 2.00000 265 -0.8342 2.00000 266 -0.8308 2.00000 267 -0.7882 2.00000 268 -0.7333 2.00000 269 -0.7261 2.00000 270 -0.6653 2.00000 271 -0.6651 2.00000 272 -0.6398 2.00000 273 -0.6206 2.00000 274 -0.6127 2.00000 275 -0.5764 2.00000 276 -0.5533 2.00000 277 -0.4718 2.00000 278 -0.4636 2.00000 279 -0.3785 2.00000 280 -0.3303 2.00000 281 5.2002 0.00000 282 5.4520 0.00000 283 6.1956 0.00000 284 6.2320 0.00000 285 6.3159 0.00000 286 6.3356 0.00000 287 6.6846 0.00000 288 6.6867 0.00000 289 6.8101 0.00000 290 6.8321 0.00000 291 7.0361 0.00000 292 7.0941 0.00000 293 7.1586 0.00000 294 7.1847 0.00000 295 7.1880 0.00000 296 7.2832 0.00000 297 7.2957 0.00000 298 7.4010 0.00000 299 7.5233 0.00000 300 7.6036 0.00000 301 7.6236 0.00000 302 7.6431 0.00000 303 7.6905 0.00000 304 7.7360 0.00000 305 7.7769 0.00000 306 7.8689 0.00000 307 7.8940 0.00000 308 7.9271 0.00000 309 7.9354 0.00000 310 7.9821 0.00000 311 8.0077 0.00000 312 8.0528 0.00000 313 8.0583 0.00000 314 8.0796 0.00000 315 8.1011 0.00000 316 8.1123 0.00000 317 8.1820 0.00000 318 8.1856 0.00000 319 8.2399 0.00000 320 8.2515 0.00000 321 8.2621 0.00000 322 8.2927 0.00000 323 8.3223 0.00000 324 8.3561 0.00000 325 8.4649 0.00000 326 8.4727 0.00000 327 8.5441 0.00000 328 8.5625 0.00000 329 8.5681 0.00000 330 8.6010 0.00000 331 8.6467 0.00000 332 8.6764 0.00000 333 8.7203 0.00000 334 8.7301 0.00000 335 8.7442 0.00000 336 8.7448 0.00000 337 8.8366 0.00000 338 8.8845 0.00000 339 8.9198 0.00000 340 8.9525 0.00000 341 8.9815 0.00000 342 8.9994 0.00000 343 8.9995 0.00000 344 9.0224 0.00000 345 9.0305 0.00000 346 9.1187 0.00000 347 9.1409 0.00000 348 9.1637 0.00000 349 9.1660 0.00000 350 9.1903 0.00000 351 9.2228 0.00000 352 9.2708 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1111 2.00000 2 -28.1111 2.00000 3 -27.6113 2.00000 4 -27.6113 2.00000 5 -27.5534 2.00000 6 -27.5534 2.00000 7 -27.5468 2.00000 8 -27.5468 2.00000 9 -23.5680 2.00000 10 -23.5596 2.00000 11 -23.4946 2.00000 12 -23.4893 2.00000 13 -23.0512 2.00000 14 -23.0450 2.00000 15 -22.9928 2.00000 16 -22.9896 2.00000 17 -19.9320 2.00000 18 -19.9222 2.00000 19 -19.8543 2.00000 20 -19.8495 2.00000 21 -19.7962 2.00000 22 -19.7954 2.00000 23 -19.7620 2.00000 24 -19.7304 2.00000 25 -19.6743 2.00000 26 -19.6676 2.00000 27 -19.6377 2.00000 28 -19.6365 2.00000 29 -19.6290 2.00000 30 -19.6271 2.00000 31 -19.5901 2.00000 32 -19.5756 2.00000 33 -19.5550 2.00000 34 -19.5525 2.00000 35 -19.5463 2.00000 36 -19.4830 2.00000 37 -19.3641 2.00000 38 -19.3499 2.00000 39 -19.3302 2.00000 40 -19.3100 2.00000 41 -19.3089 2.00000 42 -19.3035 2.00000 43 -19.2480 2.00000 44 -19.2440 2.00000 45 -19.2416 2.00000 46 -19.2177 2.00000 47 -19.2004 2.00000 48 -19.1819 2.00000 49 -19.1549 2.00000 50 -19.1444 2.00000 51 -18.9106 2.00000 52 -18.8681 2.00000 53 -18.8470 2.00000 54 -18.8290 2.00000 55 -18.8192 2.00000 56 -18.8042 2.00000 57 -18.7811 2.00000 58 -18.7792 2.00000 59 -18.7385 2.00000 60 -18.7278 2.00000 61 -18.6868 2.00000 62 -18.6717 2.00000 63 -13.4881 2.00000 64 -13.4871 2.00000 65 -13.1017 2.00000 66 -13.0984 2.00000 67 -12.9067 2.00000 68 -12.9062 2.00000 69 -12.7649 2.00000 70 -12.7647 2.00000 71 -11.6319 2.00000 72 -11.6314 2.00000 73 -11.6103 2.00000 74 -11.6095 2.00000 75 -11.5754 2.00000 76 -11.5753 2.00000 77 -11.1685 2.00000 78 -11.1683 2.00000 79 -11.1451 2.00000 80 -11.1447 2.00000 81 -11.1241 2.00000 82 -11.1233 2.00000 83 -11.1190 2.00000 84 -11.1178 2.00000 85 -11.0939 2.00000 86 -11.0938 2.00000 87 -11.0741 2.00000 88 -11.0739 2.00000 89 -11.0470 2.00000 90 -11.0469 2.00000 91 -11.0456 2.00000 92 -11.0455 2.00000 93 -11.0338 2.00000 94 -11.0336 2.00000 95 -9.5668 2.00000 96 -9.3743 2.00000 97 -9.3298 2.00000 98 -9.1501 2.00000 99 -8.9950 2.00000 100 -8.8121 2.00000 101 -8.7970 2.00000 102 -8.6477 2.00000 103 -8.0109 2.00000 104 -8.0032 2.00000 105 -7.8104 2.00000 106 -7.7831 2.00000 107 -7.7616 2.00000 108 -7.7305 2.00000 109 -7.6873 2.00000 110 -7.6389 2.00000 111 -7.6309 2.00000 112 -7.5684 2.00000 113 -7.5212 2.00000 114 -7.5147 2.00000 115 -7.4587 2.00000 116 -7.4161 2.00000 117 -7.4149 2.00000 118 -7.3927 2.00000 119 -7.3414 2.00000 120 -7.3226 2.00000 121 -7.2718 2.00000 122 -7.2458 2.00000 123 -7.1391 2.00000 124 -7.1221 2.00000 125 -7.0738 2.00000 126 -6.9476 2.00000 127 -6.9372 2.00000 128 -6.9285 2.00000 129 -6.8205 2.00000 130 -6.7471 2.00000 131 -6.7052 2.00000 132 -6.6699 2.00000 133 -6.6381 2.00000 134 -6.5844 2.00000 135 -6.5783 2.00000 136 -6.5115 2.00000 137 -6.4314 2.00000 138 -6.3025 2.00000 139 -6.2968 2.00000 140 -6.2535 2.00000 141 -6.2443 2.00000 142 -6.1582 2.00000 143 -6.1547 2.00000 144 -6.0761 2.00000 145 -5.9079 2.00000 146 -5.8906 2.00000 147 -5.7053 2.00000 148 -5.6886 2.00000 149 -5.4054 2.00000 150 -5.3773 2.00000 151 -5.2308 2.00000 152 -5.2073 2.00000 153 -5.0230 2.00000 154 -5.0129 2.00000 155 -4.8611 2.00000 156 -4.8230 2.00000 157 -4.7629 2.00000 158 -4.7234 2.00000 159 -4.7205 2.00000 160 -4.6713 2.00000 161 -4.6085 2.00000 162 -4.5829 2.00000 163 -4.4916 2.00000 164 -4.4781 2.00000 165 -4.3291 2.00000 166 -4.2927 2.00000 167 -4.2460 2.00000 168 -4.1979 2.00000 169 -3.9014 2.00000 170 -3.8646 2.00000 171 -3.8141 2.00000 172 -3.7635 2.00000 173 -3.6725 2.00000 174 -3.6683 2.00000 175 -3.5956 2.00000 176 -3.5515 2.00000 177 -3.4046 2.00000 178 -3.4005 2.00000 179 -3.3349 2.00000 180 -3.3325 2.00000 181 -3.3063 2.00000 182 -3.2770 2.00000 183 -3.2568 2.00000 184 -3.2311 2.00000 185 -3.2280 2.00000 186 -3.1824 2.00000 187 -3.1704 2.00000 188 -3.1506 2.00000 189 -3.1266 2.00000 190 -3.1261 2.00000 191 -3.0851 2.00000 192 -3.0357 2.00000 193 -3.0296 2.00000 194 -3.0146 2.00000 195 -2.8905 2.00000 196 -2.8501 2.00000 197 -2.8310 2.00000 198 -2.8309 2.00000 199 -2.7986 2.00000 200 -2.7882 2.00000 201 -2.7317 2.00000 202 -2.7270 2.00000 203 -2.5788 2.00000 204 -2.5756 2.00000 205 -2.5632 2.00000 206 -2.5570 2.00000 207 -2.4857 2.00000 208 -2.4815 2.00000 209 -2.3442 2.00000 210 -2.3104 2.00000 211 -2.3021 2.00000 212 -2.2940 2.00000 213 -2.2660 2.00000 214 -2.2362 2.00000 215 -2.2300 2.00000 216 -2.2293 2.00000 217 -2.1786 2.00000 218 -2.1127 2.00000 219 -2.0016 2.00000 220 -1.9458 2.00000 221 -1.8760 2.00000 222 -1.8527 2.00000 223 -1.8372 2.00000 224 -1.8121 2.00000 225 -1.7880 2.00000 226 -1.7519 2.00000 227 -1.7465 2.00000 228 -1.7182 2.00000 229 -1.6347 2.00000 230 -1.6269 2.00000 231 -1.5959 2.00000 232 -1.5804 2.00000 233 -1.5352 2.00000 234 -1.5278 2.00000 235 -1.4654 2.00000 236 -1.4333 2.00000 237 -1.4201 2.00000 238 -1.3824 2.00000 239 -1.3579 2.00000 240 -1.3324 2.00000 241 -1.3308 2.00000 242 -1.2897 2.00000 243 -1.2750 2.00000 244 -1.2725 2.00000 245 -1.2640 2.00000 246 -1.2394 2.00000 247 -1.2101 2.00000 248 -1.1884 2.00000 249 -1.1846 2.00000 250 -1.1110 2.00000 251 -1.1033 2.00000 252 -1.0967 2.00000 253 -1.0507 2.00000 254 -1.0490 2.00000 255 -1.0428 2.00000 256 -1.0142 2.00000 257 -0.9967 2.00000 258 -0.9675 2.00000 259 -0.9620 2.00000 260 -0.9485 2.00000 261 -0.9191 2.00000 262 -0.9113 2.00000 263 -0.8989 2.00000 264 -0.8915 2.00000 265 -0.8150 2.00000 266 -0.8129 2.00000 267 -0.7871 2.00000 268 -0.7286 2.00000 269 -0.7215 2.00000 270 -0.6685 2.00000 271 -0.6640 2.00000 272 -0.6436 2.00000 273 -0.6332 2.00000 274 -0.6202 2.00000 275 -0.5715 2.00000 276 -0.5642 2.00000 277 -0.5203 2.00000 278 -0.3905 2.00000 279 -0.3828 2.00000 280 -0.3597 2.00000 281 5.3963 0.00000 282 5.6466 0.00000 283 5.7498 0.00000 284 5.8919 0.00000 285 6.4203 0.00000 286 6.4494 0.00000 287 6.5832 0.00000 288 6.6458 0.00000 289 6.8586 0.00000 290 6.9098 0.00000 291 7.0583 0.00000 292 7.1297 0.00000 293 7.1847 0.00000 294 7.2116 0.00000 295 7.2416 0.00000 296 7.3782 0.00000 297 7.4117 0.00000 298 7.4702 0.00000 299 7.5032 0.00000 300 7.5781 0.00000 301 7.5994 0.00000 302 7.6541 0.00000 303 7.7061 0.00000 304 7.7644 0.00000 305 7.8353 0.00000 306 7.8465 0.00000 307 7.8657 0.00000 308 7.8796 0.00000 309 7.9365 0.00000 310 7.9456 0.00000 311 7.9621 0.00000 312 7.9640 0.00000 313 8.0533 0.00000 314 8.0735 0.00000 315 8.0955 0.00000 316 8.1069 0.00000 317 8.1354 0.00000 318 8.1385 0.00000 319 8.2472 0.00000 320 8.2718 0.00000 321 8.3317 0.00000 322 8.3451 0.00000 323 8.3749 0.00000 324 8.3798 0.00000 325 8.3980 0.00000 326 8.4644 0.00000 327 8.5004 0.00000 328 8.5266 0.00000 329 8.5791 0.00000 330 8.5896 0.00000 331 8.6148 0.00000 332 8.6278 0.00000 333 8.6774 0.00000 334 8.7232 0.00000 335 8.7388 0.00000 336 8.7600 0.00000 337 8.8298 0.00000 338 8.8487 0.00000 339 8.9238 0.00000 340 8.9428 0.00000 341 8.9603 0.00000 342 9.0026 0.00000 343 9.0149 0.00000 344 9.0276 0.00000 345 9.0738 0.00000 346 9.1043 0.00000 347 9.1225 0.00000 348 9.1339 0.00000 349 9.2172 0.00000 350 9.2229 0.00000 351 9.2279 0.00000 352 9.2866 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1111 2.00000 2 -28.1111 2.00000 3 -27.6114 2.00000 4 -27.6112 2.00000 5 -27.5534 2.00000 6 -27.5533 2.00000 7 -27.5468 2.00000 8 -27.5468 2.00000 9 -23.5672 2.00000 10 -23.5603 2.00000 11 -23.4954 2.00000 12 -23.4885 2.00000 13 -23.0518 2.00000 14 -23.0444 2.00000 15 -22.9923 2.00000 16 -22.9902 2.00000 17 -19.9382 2.00000 18 -19.9140 2.00000 19 -19.8546 2.00000 20 -19.8493 2.00000 21 -19.8012 2.00000 22 -19.7922 2.00000 23 -19.7565 2.00000 24 -19.7379 2.00000 25 -19.6745 2.00000 26 -19.6608 2.00000 27 -19.6437 2.00000 28 -19.6378 2.00000 29 -19.6291 2.00000 30 -19.6274 2.00000 31 -19.5869 2.00000 32 -19.5746 2.00000 33 -19.5535 2.00000 34 -19.5523 2.00000 35 -19.5500 2.00000 36 -19.4827 2.00000 37 -19.3615 2.00000 38 -19.3509 2.00000 39 -19.3300 2.00000 40 -19.3149 2.00000 41 -19.3079 2.00000 42 -19.3002 2.00000 43 -19.2475 2.00000 44 -19.2432 2.00000 45 -19.2396 2.00000 46 -19.2256 2.00000 47 -19.2013 2.00000 48 -19.1752 2.00000 49 -19.1530 2.00000 50 -19.1482 2.00000 51 -18.9100 2.00000 52 -18.8691 2.00000 53 -18.8471 2.00000 54 -18.8296 2.00000 55 -18.8194 2.00000 56 -18.8035 2.00000 57 -18.7805 2.00000 58 -18.7793 2.00000 59 -18.7386 2.00000 60 -18.7278 2.00000 61 -18.6871 2.00000 62 -18.6716 2.00000 63 -13.4888 2.00000 64 -13.4865 2.00000 65 -13.1016 2.00000 66 -13.0983 2.00000 67 -12.9076 2.00000 68 -12.9051 2.00000 69 -12.7671 2.00000 70 -12.7625 2.00000 71 -11.6322 2.00000 72 -11.6314 2.00000 73 -11.6116 2.00000 74 -11.6082 2.00000 75 -11.5755 2.00000 76 -11.5752 2.00000 77 -11.1713 2.00000 78 -11.1641 2.00000 79 -11.1485 2.00000 80 -11.1403 2.00000 81 -11.1274 2.00000 82 -11.1268 2.00000 83 -11.1194 2.00000 84 -11.1110 2.00000 85 -11.0988 2.00000 86 -11.0922 2.00000 87 -11.0753 2.00000 88 -11.0719 2.00000 89 -11.0481 2.00000 90 -11.0481 2.00000 91 -11.0455 2.00000 92 -11.0434 2.00000 93 -11.0343 2.00000 94 -11.0330 2.00000 95 -9.5629 2.00000 96 -9.3787 2.00000 97 -9.3298 2.00000 98 -9.1512 2.00000 99 -8.9881 2.00000 100 -8.8137 2.00000 101 -8.8057 2.00000 102 -8.6431 2.00000 103 -8.0251 2.00000 104 -7.9693 2.00000 105 -7.8135 2.00000 106 -7.8121 2.00000 107 -7.7577 2.00000 108 -7.7215 2.00000 109 -7.6870 2.00000 110 -7.6718 2.00000 111 -7.5871 2.00000 112 -7.5532 2.00000 113 -7.5353 2.00000 114 -7.4938 2.00000 115 -7.4608 2.00000 116 -7.4353 2.00000 117 -7.4236 2.00000 118 -7.3995 2.00000 119 -7.3599 2.00000 120 -7.3149 2.00000 121 -7.2835 2.00000 122 -7.2101 2.00000 123 -7.1584 2.00000 124 -7.1297 2.00000 125 -7.0467 2.00000 126 -6.9402 2.00000 127 -6.9386 2.00000 128 -6.9267 2.00000 129 -6.8379 2.00000 130 -6.7529 2.00000 131 -6.7024 2.00000 132 -6.6749 2.00000 133 -6.6553 2.00000 134 -6.5934 2.00000 135 -6.5560 2.00000 136 -6.5058 2.00000 137 -6.4220 2.00000 138 -6.3060 2.00000 139 -6.2885 2.00000 140 -6.2546 2.00000 141 -6.2441 2.00000 142 -6.1834 2.00000 143 -6.1353 2.00000 144 -6.0745 2.00000 145 -5.9250 2.00000 146 -5.8671 2.00000 147 -5.7154 2.00000 148 -5.6929 2.00000 149 -5.4158 2.00000 150 -5.3260 2.00000 151 -5.2667 2.00000 152 -5.2031 2.00000 153 -5.0505 2.00000 154 -4.9997 2.00000 155 -4.8962 2.00000 156 -4.7786 2.00000 157 -4.7386 2.00000 158 -4.7216 2.00000 159 -4.7032 2.00000 160 -4.6923 2.00000 161 -4.6137 2.00000 162 -4.5782 2.00000 163 -4.5423 2.00000 164 -4.4574 2.00000 165 -4.3205 2.00000 166 -4.3025 2.00000 167 -4.2463 2.00000 168 -4.2008 2.00000 169 -3.9042 2.00000 170 -3.8593 2.00000 171 -3.8212 2.00000 172 -3.7598 2.00000 173 -3.6820 2.00000 174 -3.6700 2.00000 175 -3.5515 2.00000 176 -3.5470 2.00000 177 -3.4262 2.00000 178 -3.4036 2.00000 179 -3.3351 2.00000 180 -3.3085 2.00000 181 -3.3034 2.00000 182 -3.2961 2.00000 183 -3.2709 2.00000 184 -3.2336 2.00000 185 -3.2136 2.00000 186 -3.1808 2.00000 187 -3.1521 2.00000 188 -3.1380 2.00000 189 -3.1238 2.00000 190 -3.1225 2.00000 191 -3.0781 2.00000 192 -3.0710 2.00000 193 -3.0570 2.00000 194 -3.0109 2.00000 195 -2.8906 2.00000 196 -2.8825 2.00000 197 -2.8320 2.00000 198 -2.7900 2.00000 199 -2.7844 2.00000 200 -2.7704 2.00000 201 -2.7339 2.00000 202 -2.7283 2.00000 203 -2.5929 2.00000 204 -2.5779 2.00000 205 -2.5616 2.00000 206 -2.5517 2.00000 207 -2.4738 2.00000 208 -2.4736 2.00000 209 -2.3883 2.00000 210 -2.3062 2.00000 211 -2.3006 2.00000 212 -2.2680 2.00000 213 -2.2569 2.00000 214 -2.2566 2.00000 215 -2.2484 2.00000 216 -2.2074 2.00000 217 -2.1610 2.00000 218 -2.1296 2.00000 219 -2.0096 2.00000 220 -1.9443 2.00000 221 -1.8795 2.00000 222 -1.8510 2.00000 223 -1.8417 2.00000 224 -1.8347 2.00000 225 -1.7817 2.00000 226 -1.7503 2.00000 227 -1.7402 2.00000 228 -1.7361 2.00000 229 -1.6297 2.00000 230 -1.6069 2.00000 231 -1.5973 2.00000 232 -1.5910 2.00000 233 -1.5403 2.00000 234 -1.5086 2.00000 235 -1.4417 2.00000 236 -1.4351 2.00000 237 -1.4174 2.00000 238 -1.3804 2.00000 239 -1.3787 2.00000 240 -1.3341 2.00000 241 -1.3272 2.00000 242 -1.3232 2.00000 243 -1.3152 2.00000 244 -1.2932 2.00000 245 -1.2471 2.00000 246 -1.2433 2.00000 247 -1.2204 2.00000 248 -1.1703 2.00000 249 -1.1470 2.00000 250 -1.1295 2.00000 251 -1.0820 2.00000 252 -1.0729 2.00000 253 -1.0692 2.00000 254 -1.0502 2.00000 255 -1.0127 2.00000 256 -0.9939 2.00000 257 -0.9809 2.00000 258 -0.9688 2.00000 259 -0.9636 2.00000 260 -0.9513 2.00000 261 -0.9448 2.00000 262 -0.9259 2.00000 263 -0.9073 2.00000 264 -0.8970 2.00000 265 -0.8212 2.00000 266 -0.7900 2.00000 267 -0.7845 2.00000 268 -0.7278 2.00000 269 -0.7082 2.00000 270 -0.6896 2.00000 271 -0.6646 2.00000 272 -0.6429 2.00000 273 -0.6372 2.00000 274 -0.6183 2.00000 275 -0.5793 2.00000 276 -0.5572 2.00000 277 -0.5121 2.00000 278 -0.4429 2.00000 279 -0.3718 2.00000 280 -0.3286 2.00000 281 5.5005 0.00000 282 5.6822 0.00000 283 5.8900 0.00000 284 5.8935 0.00000 285 6.1330 0.00000 286 6.1934 0.00000 287 6.3914 0.00000 288 6.7791 0.00000 289 6.9528 0.00000 290 6.9541 0.00000 291 7.1489 0.00000 292 7.1801 0.00000 293 7.2048 0.00000 294 7.2121 0.00000 295 7.3312 0.00000 296 7.3502 0.00000 297 7.4261 0.00000 298 7.4522 0.00000 299 7.5707 0.00000 300 7.5898 0.00000 301 7.6550 0.00000 302 7.6675 0.00000 303 7.7151 0.00000 304 7.7501 0.00000 305 7.7786 0.00000 306 7.8135 0.00000 307 7.8681 0.00000 308 7.8789 0.00000 309 7.8944 0.00000 310 7.9432 0.00000 311 7.9656 0.00000 312 8.0121 0.00000 313 8.0261 0.00000 314 8.0829 0.00000 315 8.1107 0.00000 316 8.1288 0.00000 317 8.1360 0.00000 318 8.1830 0.00000 319 8.1964 0.00000 320 8.2599 0.00000 321 8.2704 0.00000 322 8.3003 0.00000 323 8.3193 0.00000 324 8.3893 0.00000 325 8.4048 0.00000 326 8.4263 0.00000 327 8.5053 0.00000 328 8.5226 0.00000 329 8.5582 0.00000 330 8.6640 0.00000 331 8.6790 0.00000 332 8.6816 0.00000 333 8.7019 0.00000 334 8.7373 0.00000 335 8.7413 0.00000 336 8.8095 0.00000 337 8.8297 0.00000 338 8.8505 0.00000 339 8.8753 0.00000 340 8.9419 0.00000 341 8.9578 0.00000 342 8.9697 0.00000 343 8.9790 0.00000 344 9.0502 0.00000 345 9.0588 0.00000 346 9.0877 0.00000 347 9.1258 0.00000 348 9.1835 0.00000 349 9.2172 0.00000 350 9.2216 0.00000 351 9.2401 0.00000 352 9.2524 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.123 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.123 -2.142 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.759 0.000 -0.000 -16.512 0.000 -0.000 -0.001 -0.002 0.000 -16.760 0.001 0.000 -16.513 0.001 -0.001 -0.002 -0.000 0.001 -16.761 -0.000 0.001 -16.514 -0.000 -0.000 -16.512 0.000 -0.000 -16.262 0.000 -0.000 -0.001 -0.001 0.000 -16.513 0.001 0.000 -16.263 0.001 -0.001 -0.002 -0.000 0.001 -16.514 -0.000 0.001 -16.264 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.019 -0.029 0.000 0.020 0.030 0.000 0.000 0.000 -0.001 0.001 -0.007 0.216 0.000 0.090 0.033 0.000 -0.078 -0.016 0.000 0.000 0.003 0.000 -0.001 0.000 0.000 3.327 0.000 0.000 -1.301 0.000 0.000 0.032 0.014 0.000 0.000 0.000 -0.019 0.090 0.000 3.306 0.027 0.000 -1.296 -0.016 0.000 0.000 0.035 -0.016 -0.010 -0.029 0.033 0.000 0.027 3.183 0.000 -0.016 -1.183 0.000 0.000 -0.023 -0.013 -0.001 0.000 0.000 -1.301 0.000 0.000 1.286 0.000 0.000 -0.024 -0.012 0.000 0.000 0.000 0.020 -0.078 0.000 -1.296 -0.016 0.000 1.296 0.006 0.000 0.000 -0.028 0.016 0.009 0.030 -0.016 0.000 -0.016 -1.183 0.000 0.006 1.193 0.000 0.000 0.018 0.012 0.003 0.000 0.000 0.032 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.014 0.000 0.000 -0.012 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.016 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.010 -0.001 0.000 0.009 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985955 Edisp (eV): -12.58683 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.54657 1156.54657 1156.54657 Ewald -5221.15612 -8173.20947 -7477.85879 0.00000 -0.00000 437.31603 Hartree 5998.40042 3915.23062 4280.67255 -0.00002 -0.00003 298.54207 E(xc) -2509.85832 -2513.80857 -2512.04172 0.00014 0.00002 1.20460 Local -9062.18532 -4207.42806 -5124.87541 0.00174 0.00006 -709.31339 n-local -688.33157 -695.83272 -691.20332 -0.01521 0.00067 -1.04658 augment 157.49077 168.66835 158.16939 -0.00117 0.00012 -1.11550 Kinetic 10182.98796 10364.36386 10224.66257 0.06225 -0.00035 -25.92917 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.85541 -14.44808 -13.69633 -0.00000 0.00000 0.39171 ------------------------------------------------------------------------------------- Total 0.03897 0.08251 0.37550 0.00000 0.00000 0.04977 in kB 0.04182 0.08854 0.40296 0.00000 0.00000 0.05341 external pressure = 0.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.01 direct lattice vectors reciprocal lattice vectors 19.681106748 0.000000000 -0.084666836 0.050829799 -0.062344975 0.004567327 9.840553374 8.019892491 -0.042333418 0.000000000 0.124689951 0.000000000 -0.850267597 0.000000000 9.462630227 0.000454799 0.000000000 0.105719729 length of vectors 19.681288863 12.694761061 9.500753959 0.080569379 0.124689951 0.105720707 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.852E-06 0.559E+02 0.130E+03 0.112E-10 -.565E+02 0.689E+00 0.000E+00 0.547E+00 -.130E-03 -.243E-06 -.578E-03 0.131E+03 -.852E-06 -.559E+02 -.130E+03 -.107E-10 0.565E+02 -.689E+00 0.000E+00 -.547E+00 0.130E-03 0.243E-06 0.578E-03 -.135E+03 -.207E-05 0.524E+02 0.133E+03 0.144E-10 -.530E+02 0.111E+01 -.169E-20 0.519E+00 -.693E-03 0.109E-06 -.217E-02 0.135E+03 0.207E-05 -.524E+02 -.133E+03 -.855E-11 0.530E+02 -.111E+01 0.169E-20 -.519E+00 0.693E-03 -.109E-06 0.217E-02 -.332E+02 -.761E+02 -.649E+02 0.328E+02 0.755E+02 0.656E+02 0.439E+00 0.603E+00 -.571E+00 -.165E-02 -.246E-03 -.228E-02 0.332E+02 -.761E+02 0.649E+02 -.328E+02 0.755E+02 -.656E+02 -.439E+00 0.603E+00 0.571E+00 0.165E-02 -.246E-03 0.228E-02 0.332E+02 0.761E+02 0.649E+02 -.328E+02 -.755E+02 -.656E+02 -.439E+00 -.603E+00 0.571E+00 0.165E-02 0.246E-03 0.228E-02 -.332E+02 0.761E+02 -.649E+02 0.328E+02 -.755E+02 0.656E+02 0.439E+00 -.603E+00 -.571E+00 -.165E-02 0.246E-03 -.228E-02 -.752E-12 -.159E-14 -.201E-11 0.492E-11 0.133E-12 -.472E-11 -.745E-27 0.000E+00 0.000E+00 0.143E-11 -.803E-13 -.546E-12 0.248E-13 0.135E-12 0.262E-13 0.191E-11 -.324E-11 0.294E-11 -.631E-28 0.000E+00 0.000E+00 0.580E-12 -.176E-12 0.107E-11 -.283E-13 -.545E-13 -.248E-13 -.552E-12 0.727E-12 0.818E-13 0.109E-26 0.000E+00 0.000E+00 -.112E-11 0.101E-12 -.225E-12 -.457E-12 -.293E-12 0.190E-11 -.623E-12 -.830E-12 0.554E-13 -.316E-27 0.000E+00 -.202E-27 -.128E-11 -.621E-12 0.428E-12 -.189E+01 0.484E+01 0.770E+01 0.183E+01 -.476E+01 -.845E+01 0.796E-01 -.532E-01 0.727E+00 0.453E-04 0.343E-03 0.351E-03 0.189E+01 0.484E+01 -.770E+01 -.183E+01 -.476E+01 0.845E+01 -.796E-01 -.532E-01 -.727E+00 -.452E-04 0.344E-03 -.351E-03 0.189E+01 -.484E+01 -.770E+01 -.183E+01 0.476E+01 0.845E+01 -.796E-01 0.532E-01 -.727E+00 -.453E-04 -.343E-03 -.351E-03 -.189E+01 -.484E+01 0.770E+01 0.183E+01 0.476E+01 -.845E+01 0.796E-01 0.532E-01 0.727E+00 0.452E-04 -.344E-03 0.351E-03 -.644E+02 -.497E+01 -.669E+00 0.635E+02 0.347E+01 0.201E+01 0.899E+00 0.151E+01 -.136E+01 -.161E-02 0.396E-03 -.136E-04 0.644E+02 -.497E+01 0.669E+00 -.635E+02 0.347E+01 -.201E+01 -.899E+00 0.151E+01 0.136E+01 0.161E-02 0.396E-03 0.135E-04 0.644E+02 0.497E+01 0.669E+00 -.635E+02 -.347E+01 -.201E+01 -.899E+00 -.151E+01 0.136E+01 0.161E-02 -.396E-03 0.136E-04 -.644E+02 0.497E+01 -.669E+00 0.635E+02 -.347E+01 0.201E+01 0.899E+00 -.151E+01 -.136E+01 -.161E-02 -.396E-03 -.135E-04 0.390E+02 0.491E+01 0.715E+01 -.411E+02 -.477E+01 -.644E+01 0.210E+01 -.138E+00 -.723E+00 0.127E-02 0.966E-03 -.329E-03 -.390E+02 0.491E+01 -.715E+01 0.411E+02 -.477E+01 0.644E+01 -.210E+01 -.138E+00 0.723E+00 -.127E-02 0.966E-03 0.329E-03 -.390E+02 -.491E+01 -.715E+01 0.411E+02 0.477E+01 0.644E+01 -.210E+01 0.138E+00 0.723E+00 -.127E-02 -.966E-03 0.329E-03 0.390E+02 -.491E+01 0.715E+01 -.411E+02 0.477E+01 -.644E+01 0.210E+01 0.138E+00 -.723E+00 0.127E-02 -.966E-03 -.329E-03 0.280E+02 -.533E-05 -.587E+02 -.285E+02 -.597E-12 0.590E+02 0.486E+00 -.542E-19 -.273E+00 -.774E-03 0.204E-06 0.299E-02 -.280E+02 0.533E-05 0.587E+02 0.285E+02 0.175E-11 -.590E+02 -.486E+00 0.542E-19 0.273E+00 0.774E-03 -.204E-06 -.299E-02 0.168E+02 0.366E-07 0.823E+02 -.170E+02 -.682E-11 -.829E+02 0.183E+00 0.108E-18 0.618E+00 -.509E-02 0.248E-06 0.531E-03 -.168E+02 -.366E-07 -.823E+02 0.170E+02 0.646E-11 0.829E+02 -.183E+00 -.108E-18 -.618E+00 0.509E-02 -.248E-06 -.531E-03 0.226E+02 -.841E+02 0.310E+02 -.229E+02 0.843E+02 -.315E+02 0.239E+00 -.154E+00 0.387E+00 0.416E-03 0.127E-02 0.782E-03 -.226E+02 -.841E+02 -.310E+02 0.229E+02 0.843E+02 0.315E+02 -.239E+00 -.154E+00 -.387E+00 -.416E-03 0.127E-02 -.782E-03 -.226E+02 0.841E+02 -.310E+02 0.229E+02 -.843E+02 0.315E+02 -.239E+00 0.154E+00 -.387E+00 -.416E-03 -.127E-02 -.782E-03 0.226E+02 0.841E+02 0.310E+02 -.229E+02 -.843E+02 -.315E+02 0.239E+00 0.154E+00 0.387E+00 0.416E-03 -.127E-02 0.782E-03 0.322E+02 -.207E+03 0.100E+03 -.425E+02 0.241E+03 -.120E+03 0.103E+02 -.349E+02 0.196E+02 -.160E-03 -.140E-02 0.303E-02 -.322E+02 -.207E+03 -.100E+03 0.425E+02 0.241E+03 0.120E+03 -.103E+02 -.349E+02 -.196E+02 0.160E-03 -.140E-02 -.303E-02 -.322E+02 0.207E+03 -.100E+03 0.425E+02 -.241E+03 0.120E+03 -.103E+02 0.349E+02 -.196E+02 0.160E-03 0.140E-02 -.303E-02 0.322E+02 0.207E+03 0.100E+03 -.425E+02 -.241E+03 -.120E+03 0.103E+02 0.349E+02 0.196E+02 -.160E-03 0.140E-02 0.303E-02 -.406E+01 0.219E+03 0.125E+03 -.554E+01 -.253E+03 -.148E+03 0.963E+01 0.346E+02 0.224E+02 -.237E-02 -.681E-04 -.365E-03 0.406E+01 0.219E+03 -.125E+03 0.554E+01 -.253E+03 0.148E+03 -.963E+01 0.346E+02 -.224E+02 0.237E-02 -.679E-04 0.364E-03 0.406E+01 -.219E+03 -.125E+03 0.554E+01 0.253E+03 0.148E+03 -.963E+01 -.346E+02 -.224E+02 0.237E-02 0.681E-04 0.365E-03 -.406E+01 -.219E+03 0.125E+03 -.554E+01 0.253E+03 -.148E+03 0.963E+01 -.346E+02 0.224E+02 -.237E-02 0.679E-04 -.364E-03 0.282E+02 -.653E+01 -.249E+03 -.427E+02 0.661E+01 0.292E+03 0.145E+02 -.105E+00 -.421E+02 -.828E-03 0.138E-02 -.730E-03 -.282E+02 -.653E+01 0.249E+03 0.427E+02 0.661E+01 -.292E+03 -.145E+02 -.105E+00 0.421E+02 0.828E-03 0.138E-02 0.730E-03 -.282E+02 0.653E+01 0.249E+03 0.427E+02 -.661E+01 -.292E+03 -.145E+02 0.105E+00 0.421E+02 0.828E-03 -.138E-02 0.730E-03 0.282E+02 0.653E+01 -.249E+03 -.427E+02 -.661E+01 0.292E+03 0.145E+02 0.105E+00 -.421E+02 -.828E-03 -.138E-02 -.730E-03 -.196E+02 -.204E+03 0.112E+03 0.117E+02 0.238E+03 -.130E+03 0.800E+01 -.340E+02 0.181E+02 -.209E-02 0.261E-02 -.166E-02 0.196E+02 -.204E+03 -.112E+03 -.117E+02 0.238E+03 0.130E+03 -.800E+01 -.340E+02 -.181E+02 0.209E-02 0.261E-02 0.166E-02 0.196E+02 0.204E+03 -.112E+03 -.117E+02 -.238E+03 0.130E+03 -.800E+01 0.340E+02 -.181E+02 0.209E-02 -.261E-02 0.166E-02 -.196E+02 0.204E+03 0.112E+03 0.117E+02 -.238E+03 -.130E+03 0.800E+01 0.340E+02 0.181E+02 -.209E-02 -.261E-02 -.166E-02 0.253E+02 0.198E+03 0.109E+03 -.364E+02 -.232E+03 -.127E+03 0.112E+02 0.342E+02 0.182E+02 0.436E-03 0.241E-02 0.452E-03 -.253E+02 0.198E+03 -.109E+03 0.364E+02 -.232E+03 0.127E+03 -.112E+02 0.342E+02 -.182E+02 -.435E-03 0.241E-02 -.452E-03 -.253E+02 -.198E+03 -.109E+03 0.364E+02 0.232E+03 0.127E+03 -.112E+02 -.342E+02 -.182E+02 -.436E-03 -.241E-02 -.452E-03 0.253E+02 -.198E+03 0.109E+03 -.364E+02 0.232E+03 -.127E+03 0.112E+02 -.342E+02 0.182E+02 0.435E-03 -.241E-02 0.452E-03 0.382E+02 0.173E+01 -.213E+03 -.495E+02 0.295E+00 0.251E+03 0.113E+02 -.203E+01 -.379E+02 -.309E-03 0.485E-03 -.899E-03 -.382E+02 0.173E+01 0.213E+03 0.495E+02 0.295E+00 -.251E+03 -.113E+02 -.203E+01 0.379E+02 0.309E-03 0.485E-03 0.899E-03 -.382E+02 -.173E+01 0.213E+03 0.495E+02 -.295E+00 -.251E+03 -.113E+02 0.203E+01 0.379E+02 0.309E-03 -.485E-03 0.899E-03 0.382E+02 -.173E+01 -.213E+03 -.495E+02 -.295E+00 0.251E+03 0.113E+02 0.203E+01 -.379E+02 -.309E-03 -.485E-03 -.899E-03 -.251E+03 -.475E+02 -.809E+01 0.292E+03 0.535E+02 0.113E+02 -.408E+02 -.599E+01 -.321E+01 0.139E-02 -.666E-03 -.717E-03 0.251E+03 -.475E+02 0.809E+01 -.292E+03 0.535E+02 -.113E+02 0.408E+02 -.599E+01 0.321E+01 -.139E-02 -.666E-03 0.717E-03 0.251E+03 0.475E+02 0.809E+01 -.292E+03 -.535E+02 -.113E+02 0.408E+02 0.599E+01 0.321E+01 -.139E-02 0.666E-03 0.717E-03 -.251E+03 0.475E+02 -.809E+01 0.292E+03 -.535E+02 0.113E+02 -.408E+02 0.599E+01 -.321E+01 0.139E-02 0.666E-03 -.717E-03 -.266E+03 0.181E+02 0.322E+01 0.312E+03 -.188E+02 -.275E+01 -.467E+02 0.739E+00 -.488E+00 -.127E-02 0.119E-02 0.184E-02 0.266E+03 0.181E+02 -.322E+01 -.312E+03 -.188E+02 0.275E+01 0.467E+02 0.739E+00 0.488E+00 0.127E-02 0.119E-02 -.184E-02 0.266E+03 -.181E+02 -.322E+01 -.312E+03 0.188E+02 0.275E+01 0.467E+02 -.739E+00 0.488E+00 0.127E-02 -.119E-02 -.184E-02 -.266E+03 -.181E+02 0.322E+01 0.312E+03 0.188E+02 -.275E+01 -.467E+02 -.739E+00 -.488E+00 -.127E-02 -.119E-02 0.184E-02 0.226E+01 -.750E-05 -.116E+03 -.138E+02 -.609E-11 0.811E+02 0.115E+02 0.000E+00 0.345E+02 -.916E-02 0.122E-06 0.310E-02 -.226E+01 0.750E-05 0.116E+03 0.138E+02 -.539E-12 -.811E+02 -.115E+02 0.000E+00 -.345E+02 0.916E-02 -.122E-06 -.310E-02 0.401E+01 0.697E-05 -.119E+03 -.102E+02 0.336E-11 0.861E+02 0.617E+01 0.271E-19 0.326E+02 0.805E-03 0.676E-07 -.103E-02 -.401E+01 -.697E-05 0.119E+03 0.102E+02 -.238E-11 -.861E+02 -.617E+01 -.271E-19 -.326E+02 -.805E-03 -.676E-07 0.103E-02 0.208E+02 0.564E+02 0.841E+00 -.236E+02 -.245E+02 -.121E+02 0.280E+01 -.320E+02 0.112E+02 0.436E-03 -.492E-03 0.232E-03 -.208E+02 0.564E+02 -.841E+00 0.236E+02 -.245E+02 0.121E+02 -.280E+01 -.320E+02 -.112E+02 -.436E-03 -.492E-03 -.232E-03 -.208E+02 -.564E+02 -.841E+00 0.236E+02 0.245E+02 0.121E+02 -.280E+01 0.320E+02 -.112E+02 -.436E-03 0.492E-03 -.232E-03 0.208E+02 -.564E+02 0.841E+00 -.236E+02 0.245E+02 -.121E+02 0.280E+01 0.320E+02 0.112E+02 0.436E-03 0.492E-03 0.232E-03 0.159E+02 -.106E+03 0.159E+03 -.503E+02 0.981E+02 -.178E+03 0.344E+02 0.761E+01 0.193E+02 -.269E-02 0.412E-03 0.118E-02 -.159E+02 -.106E+03 -.159E+03 0.503E+02 0.981E+02 0.178E+03 -.344E+02 0.761E+01 -.193E+02 0.269E-02 0.412E-03 -.118E-02 -.159E+02 0.106E+03 -.159E+03 0.503E+02 -.981E+02 0.178E+03 -.344E+02 -.761E+01 -.193E+02 0.269E-02 -.412E-03 -.118E-02 0.159E+02 0.106E+03 0.159E+03 -.503E+02 -.981E+02 -.178E+03 0.344E+02 -.761E+01 0.193E+02 -.269E-02 -.412E-03 0.118E-02 0.222E+02 0.146E+03 0.237E+02 -.558E+02 -.138E+03 -.102E+02 0.336E+02 -.804E+01 -.135E+02 0.376E-02 0.464E-03 -.388E-02 -.222E+02 0.146E+03 -.237E+02 0.558E+02 -.138E+03 0.102E+02 -.336E+02 -.804E+01 0.135E+02 -.376E-02 0.463E-03 0.388E-02 -.222E+02 -.146E+03 -.237E+02 0.558E+02 0.138E+03 0.102E+02 -.336E+02 0.804E+01 0.135E+02 -.376E-02 -.464E-03 0.388E-02 0.222E+02 -.146E+03 0.237E+02 -.558E+02 0.138E+03 -.102E+02 0.336E+02 0.804E+01 -.135E+02 0.376E-02 -.463E-03 -.388E-02 -.189E+02 0.370E+02 -.285E+02 0.396E+02 -.150E+02 0.409E+02 -.208E+02 -.220E+02 -.124E+02 0.472E-03 -.139E-02 0.361E-02 0.189E+02 0.370E+02 0.285E+02 -.396E+02 -.150E+02 -.409E+02 0.208E+02 -.220E+02 0.124E+02 -.472E-03 -.139E-02 -.361E-02 0.189E+02 -.370E+02 0.285E+02 -.396E+02 0.150E+02 -.409E+02 0.208E+02 0.220E+02 0.124E+02 -.472E-03 0.139E-02 -.361E-02 -.189E+02 -.370E+02 -.285E+02 0.396E+02 0.150E+02 0.409E+02 -.208E+02 0.220E+02 -.124E+02 0.472E-03 0.139E-02 0.361E-02 0.297E+02 0.157E-04 -.522E+02 -.582E+02 0.277E-11 0.294E+02 0.286E+02 0.271E-19 0.228E+02 -.344E-02 -.106E-06 0.221E-02 -.297E+02 -.157E-04 0.522E+02 0.582E+02 -.205E-11 -.294E+02 -.286E+02 -.271E-19 -.228E+02 0.344E-02 0.106E-06 -.221E-02 -.695E+02 -.314E-05 -.420E+02 0.773E+02 -.639E-12 0.441E+02 -.779E+01 0.169E-20 -.202E+01 -.325E-03 -.172E-07 0.348E-03 0.695E+02 0.314E-05 0.420E+02 -.773E+02 -.183E-12 -.441E+02 0.779E+01 -.169E-20 0.202E+01 0.325E-03 0.172E-07 -.348E-03 0.387E+02 -.206E-05 -.866E+02 -.433E+02 -.406E-12 0.937E+02 0.469E+01 0.169E-20 -.706E+01 -.128E-03 0.197E-07 -.513E-04 -.387E+02 0.206E-05 0.866E+02 0.433E+02 0.991E-14 -.937E+02 -.469E+01 -.169E-20 0.706E+01 0.128E-03 -.197E-07 0.513E-04 -.552E+02 0.615E-05 -.379E+02 0.622E+02 0.603E-12 0.405E+02 -.698E+01 0.000E+00 -.248E+01 -.119E-03 0.674E-08 -.204E-03 0.552E+02 -.615E-05 0.379E+02 -.622E+02 -.456E-12 -.405E+02 0.698E+01 0.000E+00 0.248E+01 0.119E-03 -.674E-08 0.204E-03 0.456E+02 -.121E-06 -.927E+02 -.505E+02 0.290E-12 0.996E+02 0.491E+01 0.000E+00 -.686E+01 -.473E-04 0.183E-07 -.840E-04 -.456E+02 0.121E-06 0.927E+02 0.505E+02 -.759E-13 -.996E+02 -.491E+01 0.000E+00 0.686E+01 0.473E-04 -.183E-07 0.840E-04 -.356E+02 0.276E+02 -.487E+02 0.399E+02 -.295E+02 0.539E+02 -.432E+01 0.190E+01 -.514E+01 0.233E-04 -.872E-04 -.171E-03 0.356E+02 0.276E+02 0.487E+02 -.399E+02 -.295E+02 -.539E+02 0.432E+01 0.190E+01 0.514E+01 -.233E-04 -.872E-04 0.171E-03 0.356E+02 -.276E+02 0.487E+02 -.399E+02 0.295E+02 -.539E+02 0.432E+01 -.190E+01 0.514E+01 -.233E-04 0.872E-04 0.171E-03 -.356E+02 -.276E+02 -.487E+02 0.399E+02 0.295E+02 0.539E+02 -.432E+01 -.190E+01 -.514E+01 0.233E-04 0.872E-04 -.171E-03 0.428E+02 0.664E+02 0.175E+02 -.473E+02 -.725E+02 -.190E+02 0.456E+01 0.611E+01 0.159E+01 -.156E-03 -.920E-04 -.934E-04 -.428E+02 0.664E+02 -.175E+02 0.473E+02 -.725E+02 0.190E+02 -.456E+01 0.611E+01 -.159E+01 0.156E-03 -.920E-04 0.933E-04 -.428E+02 -.664E+02 -.175E+02 0.473E+02 0.725E+02 0.190E+02 -.456E+01 -.611E+01 -.159E+01 0.156E-03 0.920E-04 0.934E-04 0.428E+02 -.664E+02 0.175E+02 -.473E+02 0.725E+02 -.190E+02 0.456E+01 -.611E+01 0.159E+01 -.156E-03 0.920E-04 -.933E-04 -.631E+02 -.196E+02 0.449E+02 0.701E+02 0.195E+02 -.483E+02 -.701E+01 0.212E+00 0.336E+01 -.417E-03 0.187E-04 0.171E-03 0.631E+02 -.196E+02 -.449E+02 -.701E+02 0.195E+02 0.483E+02 0.701E+01 0.212E+00 -.336E+01 0.417E-03 0.187E-04 -.171E-03 0.631E+02 0.196E+02 -.449E+02 -.701E+02 -.195E+02 0.483E+02 0.701E+01 -.212E+00 -.336E+01 0.417E-03 -.187E-04 -.171E-03 -.631E+02 0.196E+02 0.449E+02 0.701E+02 -.195E+02 -.483E+02 -.701E+01 -.212E+00 0.336E+01 -.417E-03 -.187E-04 0.171E-03 -.171E+02 -.460E+02 -.233E+02 0.181E+02 0.496E+02 0.302E+02 -.103E+01 -.362E+01 -.692E+01 -.269E-03 -.670E-04 0.834E-04 0.171E+02 -.460E+02 0.233E+02 -.181E+02 0.496E+02 -.302E+02 0.103E+01 -.362E+01 0.692E+01 0.269E-03 -.670E-04 -.834E-04 0.171E+02 0.460E+02 0.233E+02 -.181E+02 -.496E+02 -.302E+02 0.103E+01 0.362E+01 0.692E+01 0.269E-03 0.670E-04 -.834E-04 -.171E+02 0.460E+02 -.233E+02 0.181E+02 -.496E+02 0.302E+02 -.103E+01 0.362E+01 -.692E+01 -.269E-03 0.670E-04 0.834E-04 -.334E+02 0.155E+02 0.588E+02 0.366E+02 -.129E+02 -.658E+02 -.313E+01 -.264E+01 0.697E+01 0.111E-03 0.687E-04 -.207E-03 0.334E+02 0.155E+02 -.588E+02 -.366E+02 -.129E+02 0.658E+02 0.313E+01 -.264E+01 -.697E+01 -.111E-03 0.687E-04 0.207E-03 0.334E+02 -.155E+02 -.588E+02 -.366E+02 0.129E+02 0.658E+02 0.313E+01 0.264E+01 -.697E+01 -.111E-03 -.687E-04 0.207E-03 -.334E+02 -.155E+02 0.588E+02 0.366E+02 0.129E+02 -.658E+02 -.313E+01 0.264E+01 0.697E+01 0.111E-03 -.687E-04 -.207E-03 -.437E+02 0.671E+02 -.128E+02 0.484E+02 -.730E+02 0.157E+02 -.472E+01 0.585E+01 -.293E+01 0.187E-03 -.368E-03 -.305E-03 0.437E+02 0.671E+02 0.128E+02 -.484E+02 -.730E+02 -.157E+02 0.472E+01 0.585E+01 0.293E+01 -.186E-03 -.368E-03 0.305E-03 0.437E+02 -.671E+02 0.128E+02 -.484E+02 0.730E+02 -.157E+02 0.472E+01 -.585E+01 0.293E+01 -.187E-03 0.368E-03 0.305E-03 -.437E+02 -.671E+02 -.128E+02 0.484E+02 0.730E+02 0.157E+02 -.472E+01 -.585E+01 -.293E+01 0.186E-03 0.368E-03 -.305E-03 -.957E+00 0.805E+02 -.490E+01 0.148E+01 -.881E+02 0.455E+01 -.546E+00 0.765E+01 0.343E+00 -.775E-06 0.218E-03 0.357E-03 0.957E+00 0.805E+02 0.490E+01 -.148E+01 -.881E+02 -.455E+01 0.546E+00 0.765E+01 -.343E+00 0.740E-06 0.218E-03 -.357E-03 0.957E+00 -.805E+02 0.490E+01 -.148E+01 0.881E+02 -.455E+01 0.546E+00 -.765E+01 -.343E+00 0.775E-06 -.218E-03 -.357E-03 -.957E+00 -.805E+02 -.490E+01 0.148E+01 0.881E+02 0.455E+01 -.546E+00 -.765E+01 0.343E+00 -.740E-06 -.218E-03 0.357E-03 0.427E+02 -.106E+02 0.221E+02 -.492E+02 0.123E+02 -.261E+02 0.644E+01 -.172E+01 0.397E+01 -.153E-03 0.635E-04 0.317E-03 -.427E+02 -.106E+02 -.221E+02 0.492E+02 0.123E+02 0.261E+02 -.644E+01 -.172E+01 -.397E+01 0.153E-03 0.634E-04 -.317E-03 -.427E+02 0.106E+02 -.221E+02 0.492E+02 -.123E+02 0.261E+02 -.644E+01 0.172E+01 -.397E+01 0.153E-03 -.635E-04 -.317E-03 0.427E+02 0.106E+02 0.221E+02 -.492E+02 -.123E+02 -.261E+02 0.644E+01 0.172E+01 0.397E+01 -.153E-03 -.634E-04 0.317E-03 -.593E+02 0.500E-05 0.177E+02 0.662E+02 0.402E-12 -.203E+02 -.695E+01 -.169E-20 0.262E+01 -.275E-03 -.999E-08 -.107E-03 0.593E+02 -.500E-05 -.177E+02 -.662E+02 -.253E-12 0.203E+02 0.695E+01 0.169E-20 -.262E+01 0.275E-03 0.999E-08 0.107E-03 0.128E+02 0.151E-05 -.802E+02 -.132E+02 0.339E-12 0.884E+02 0.386E+00 -.212E-21 -.811E+01 -.261E-03 -.116E-07 -.165E-03 -.128E+02 -.151E-05 0.802E+02 0.132E+02 -.194E-12 -.884E+02 -.386E+00 0.212E-21 0.811E+01 0.261E-03 0.116E-07 0.165E-03 ----------------------------------------------------------------------------------------------- -.981E-10 -.512E-10 -.273E-09 -.133E-12 0.139E-12 -.554E-12 0.107E-13 0.289E-14 -.107E-13 0.159E-10 -.726E-11 0.210E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35249 0.00000 3.86007 -0.004992 -0.000000 -0.002086 5.47835 0.00000 5.51789 0.004992 -0.000000 0.002086 2.97089 0.00000 8.97002 0.006555 -0.000000 -0.025982 15.85995 0.00000 0.40794 -0.006555 -0.000000 0.025982 22.80355 4.93102 7.86246 0.007794 -0.002352 0.002211 15.70840 4.93102 1.43083 -0.007794 -0.002352 -0.002211 5.86785 3.08887 1.47317 -0.007794 0.002352 -0.002211 12.96299 3.08887 7.90480 0.007794 0.002352 0.002211 9.41542 0.00000 4.68898 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.49514 4.00995 4.71015 -0.000000 -0.000000 -0.000000 14.33570 4.00995 4.66781 -0.000000 -0.000000 -0.000000 19.47849 3.99364 2.20547 0.011526 0.003618 0.001858 19.03346 3.99364 7.08783 -0.011526 0.003618 -0.001858 9.19290 4.02625 7.13016 -0.011526 -0.003618 -0.001858 9.63794 4.02625 2.24780 0.011526 -0.003618 0.001858 21.12949 5.30975 4.81324 0.004243 -0.004382 -0.002933 17.38246 5.30975 4.48005 -0.004243 -0.004382 0.002933 7.54191 2.71014 4.52239 -0.004243 0.004382 0.002933 11.28893 2.71014 4.85558 0.004243 0.004382 -0.002933 16.89813 2.73168 9.23390 -0.021475 -0.004965 -0.008962 21.61382 2.73168 0.05939 0.021475 -0.004965 0.008962 11.77326 5.28821 0.10173 0.021475 0.004965 0.008962 7.05758 5.28821 9.27624 -0.021475 0.004965 -0.008962 3.74687 0.00000 2.73177 0.007909 -0.000000 -0.007107 15.08397 0.00000 6.64619 -0.007909 -0.000000 0.007107 2.14858 0.00000 5.97142 0.010331 -0.000000 -0.006129 16.68226 0.00000 3.40654 -0.010331 -0.000000 0.006129 23.17304 6.24703 1.14145 -0.004570 0.008129 0.002969 15.33891 6.24703 8.15185 0.004570 0.008129 -0.002969 5.49835 1.77286 8.19418 0.004570 -0.008129 -0.002969 13.33249 1.77286 1.18378 -0.004570 -0.008129 0.002969 20.28461 3.84252 8.65570 -0.006575 0.008387 -0.020794 18.22734 3.84252 0.63760 0.006575 0.008387 0.020794 8.38678 4.17737 0.67993 0.006575 -0.008387 0.020794 10.44406 4.17737 8.69803 -0.006575 -0.008387 -0.020794 20.68527 4.17356 3.96243 0.013532 0.021606 -0.010293 17.82667 4.17356 5.33087 -0.013532 0.021606 0.010293 7.98612 3.84633 5.37320 -0.013532 -0.021606 0.010293 10.84472 3.84633 4.00476 0.013532 -0.021606 -0.010293 20.56320 5.17484 6.16649 0.000081 -0.002726 0.002558 17.94874 5.17484 3.12680 -0.000081 -0.002726 -0.002558 8.10819 2.84506 3.16914 -0.000081 0.002726 -0.002558 10.72265 2.84506 6.20883 0.000081 0.002726 0.002558 20.69592 6.60328 4.18383 0.015849 -0.014064 -0.001305 17.81602 6.60328 5.10946 -0.015849 -0.014064 0.001305 7.97547 1.41661 5.15180 -0.015849 0.014064 0.001305 10.85537 1.41661 4.22617 0.015849 0.014064 -0.001305 20.25434 1.43349 8.99307 0.011537 0.006581 -0.012088 18.25760 1.43349 0.30022 -0.011537 0.006581 0.012088 8.41705 6.58640 0.34256 -0.011537 -0.006581 0.012088 10.41379 6.58640 9.03541 0.011537 -0.006581 -0.012088 21.10008 2.96470 1.44952 -0.025599 -0.005360 0.020223 17.41187 2.96470 7.84378 0.025599 -0.005360 -0.020223 7.57132 5.05519 7.88611 0.025599 0.005360 -0.020223 11.25952 5.05519 1.49185 -0.025599 0.005360 0.020223 22.61629 5.35981 4.89451 -0.024335 0.011583 -0.014023 15.89566 5.35981 4.39879 0.024335 0.011583 0.014023 6.05510 2.66009 4.44112 0.024335 -0.011583 0.014023 12.77574 2.66009 4.93684 -0.024335 -0.011583 -0.014023 3.40570 2.70193 0.15412 0.004228 0.005104 0.007742 15.42514 2.70193 9.22385 -0.004228 0.005104 -0.007742 25.26570 5.31796 9.18151 -0.004228 -0.005104 -0.007742 13.24625 5.31796 0.11178 0.004228 -0.005104 0.007742 0.59361 0.00000 1.99945 -0.013770 -0.000000 0.001295 18.23723 0.00000 7.37851 0.013770 -0.000000 -0.001295 9.96743 0.00000 6.64238 0.007863 -0.000000 0.008281 8.86341 0.00000 2.73558 -0.007863 -0.000000 -0.008281 3.63995 2.74132 6.11470 -0.007907 -0.002025 0.001071 15.19089 2.74132 3.26327 0.007907 -0.002025 -0.001071 25.03144 5.27858 3.22093 0.007907 0.002025 -0.001071 13.48050 5.27858 6.07236 -0.007907 0.002025 0.001071 20.19674 5.82586 1.56457 0.000628 -0.009701 -0.021675 18.31521 5.82586 7.72873 -0.000628 -0.009701 0.021675 8.47466 2.19403 7.77106 -0.000628 0.009701 0.021675 10.35618 2.19403 1.60690 0.000628 0.009701 -0.021675 19.81163 2.38935 6.02970 0.009335 -0.001504 -0.005298 18.70032 2.38935 3.26360 -0.009335 -0.001504 0.005298 8.85976 5.63054 3.30593 -0.009335 0.001504 0.005298 9.97108 5.63054 6.07203 0.009335 0.001504 -0.005298 3.58049 3.00558 3.19727 -0.006157 0.012060 0.001307 15.25035 3.00558 6.18069 0.006157 0.012060 -0.001307 25.09090 5.01431 6.13836 0.006157 -0.012060 -0.001307 13.42104 5.01431 3.15494 -0.006157 -0.012060 0.001307 12.31505 0.00000 7.80526 -0.003425 -0.000000 0.010140 6.51579 0.00000 1.57270 0.003425 -0.000000 -0.010140 1.53921 0.00000 2.26542 -0.012023 -0.000000 0.008236 17.29163 0.00000 7.11254 0.012023 -0.000000 -0.008236 0.06957 0.00000 2.81597 -0.022156 -0.000000 0.020083 18.76127 0.00000 6.56199 0.022156 -0.000000 -0.020083 10.90242 0.00000 6.99160 0.003433 -0.000000 0.025922 7.92842 0.00000 2.38636 -0.003433 -0.000000 -0.025922 9.40674 0.00000 7.43631 -0.001953 -0.000000 -0.001792 9.42410 0.00000 1.94166 0.001953 -0.000000 0.001792 4.25832 2.44427 6.85331 -0.004236 0.000863 -0.012299 14.57252 2.44427 2.52465 0.004236 0.000863 0.012299 24.41307 5.57563 2.48232 0.004236 -0.000863 0.012299 14.09887 5.57563 6.81098 -0.004236 -0.000863 -0.012299 3.07365 1.95491 5.92193 -0.010488 0.009550 0.001291 15.75719 1.95491 3.45604 0.010488 0.009550 -0.001291 25.59774 6.06498 3.41370 0.010488 -0.009550 -0.001291 12.91420 6.06498 5.87959 -0.010488 -0.009550 0.001291 21.09978 5.80283 1.15923 -0.016230 -0.014947 -0.012705 17.41216 5.80283 8.13407 0.016230 -0.014947 0.012705 7.57161 2.21706 8.17640 0.016230 0.014947 0.012705 11.25923 2.21706 1.20156 -0.016230 0.014947 -0.012705 20.34829 6.27661 2.42996 0.011864 0.008016 0.006317 18.16365 6.27661 6.86334 -0.011864 0.008016 -0.006317 8.32310 1.74328 6.90567 -0.011864 -0.008016 -0.006317 10.50774 1.74328 2.47229 0.011864 -0.008016 0.006317 20.21207 2.70035 5.18637 0.003207 -0.000076 0.006590 18.29988 2.70035 4.10693 -0.003207 -0.000076 -0.006590 8.45932 5.31954 4.14926 -0.003207 0.000076 -0.006590 10.37152 5.31954 5.22870 0.003207 0.000076 0.006590 20.40249 1.68319 6.37160 -0.006547 -0.009459 0.011801 18.10946 1.68319 2.92170 0.006547 -0.009459 -0.011801 8.26890 6.33670 2.96403 0.006547 0.009459 -0.011801 10.56194 6.33670 6.41393 -0.006547 0.009459 0.011801 3.64326 2.01877 3.14736 0.005326 -0.002926 0.007290 15.18757 2.01877 6.23060 -0.005326 -0.002926 -0.007290 25.02813 6.00112 6.18827 -0.005326 0.002926 -0.007290 13.48382 6.00112 3.10503 0.005326 0.002926 0.007290 22.43639 3.21339 2.60304 -0.005366 -0.006911 0.003928 16.07555 3.21339 6.69026 0.005366 -0.006911 -0.003928 6.23500 4.80650 6.73259 0.005366 0.006911 -0.003928 12.59584 4.80650 2.64537 -0.005366 0.006911 0.003928 13.25669 0.00000 7.48598 -0.006857 -0.000000 0.012496 5.57415 0.00000 1.89198 0.006857 -0.000000 -0.012496 12.29968 0.00000 8.78659 -0.011220 -0.000000 0.009480 6.53116 0.00000 0.59137 0.011220 -0.000000 -0.009480 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3056366892 eV energy without entropy= -689.3056366892 energy(sigma->0) = -689.30563669 d Force = 0.7264679E-03[ 0.340E-03, 0.111E-02] d Energy = 0.7497511E-03-0.233E-04 d Force = 0.7386924E+00[ 0.738E+00, 0.740E+00] d Ewald = 0.4250889E+00 0.314E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000750 1 .order -0.000714 -0.001097 -0.000331 (g-gl).g = 0.284E-02 g.g = 0.268E-02 gl.gl = 0.517E-02 g(Force) = 0.260E-02 g(Stress)= 0.740E-04 ortho =-0.321E-03 gamma = 0.54828 trial = 0.43865 opt step = 0.62773 (harmonic = 0.62773) maximal distance =0.00457289 next E = -689.305672 (d E = -0.00079) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1507232E-03 (-0.6582892E-02) number of electron 560.0000055 magnetization augmentation part 35.1285767 magnetization free energy = -0.676718956427E+03 energy without entropy= -0.676718956427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1302227E-03 (-0.1510332E-03) number of electron 560.0000055 magnetization augmentation part 35.1281427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0109 1.0109 free energy = -0.676719086649E+03 energy without entropy= -0.676719086649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1022439E-04 (-0.2783821E-05) number of electron 560.0000055 magnetization augmentation part 35.1281884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5749 1.0294 2.1204 free energy = -0.676719076425E+03 energy without entropy= -0.676719076425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.1025917E-05 (-0.2424388E-05) number of electron 560.0000055 magnetization augmentation part 35.1281884 magnetization free energy = -0.676719075399E+03 energy without entropy= -0.676719075399E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3899 2 -35.3899 3 -34.8644 4 -34.8644 5 -34.8137 6 -34.8137 7 -34.8137 8 -34.8137 9 -38.9926 10 -38.7488 11 -38.8944 12 -38.8944 13 -38.8623 14 -38.8623 15 -38.8623 16 -38.8623 17 -95.1166 18 -95.1166 19 -95.1166 20 -95.1166 21 -94.6091 22 -94.6092 23 -94.6091 24 -94.6092 25 -93.8068 26 -93.8068 27 -93.5033 28 -93.5033 29 -93.1311 30 -93.1311 31 -93.1311 32 -93.1311 33 -74.2209 34 -74.2209 35 -74.2209 36 -74.2209 37 -74.6730 38 -74.6730 39 -74.6730 40 -74.6730 41 -74.5628 42 -74.5628 43 -74.5628 44 -74.5628 45 -74.8076 46 -74.8076 47 -74.8076 48 -74.8076 49 -74.2375 50 -74.2375 51 -74.2375 52 -74.2375 53 -74.3084 54 -74.3084 55 -74.3084 56 -74.3084 57 -74.6918 58 -74.6918 59 -74.6918 60 -74.6918 61 -73.9545 62 -73.9545 63 -73.9545 64 -73.9545 65 -74.9803 66 -74.9803 67 -74.8051 68 -74.8051 69 -75.0638 70 -75.0638 71 -75.0638 72 -75.0638 73 -74.6600 74 -74.6600 75 -74.6600 76 -74.6600 77 -75.1147 78 -75.1147 79 -75.1147 80 -75.1147 81 -74.9330 82 -74.9330 83 -74.9330 84 -74.9330 85 -75.0463 86 -75.0463 87 -38.5081 88 -38.5081 89 -38.9482 90 -38.9482 91 -37.9729 92 -37.9729 93 -38.8533 94 -38.8533 95 -38.1390 96 -38.1389 97 -38.1390 98 -38.1389 99 -38.6349 100 -38.6350 101 -38.6349 102 -38.6350 103 -38.0230 104 -38.0230 105 -38.0230 106 -38.0230 107 -38.3180 108 -38.3180 109 -38.3180 110 -38.3180 111 -38.6696 112 -38.6696 113 -38.6696 114 -38.6696 115 -38.6699 116 -38.6699 117 -38.6699 118 -38.6699 119 -38.4369 120 -38.4369 121 -38.4369 122 -38.4369 123 -38.1698 124 -38.1698 125 -38.1698 126 -38.1698 127 -38.5101 128 -38.5101 129 -38.7213 130 -38.7213 E-fermi : -0.0531 XC(G=0): -8.6423 alpha+bet : -7.8909 Fermi energy: -0.0530800808 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1113 2.00000 2 -28.1113 2.00000 3 -27.6107 2.00000 4 -27.6105 2.00000 5 -27.5532 2.00000 6 -27.5531 2.00000 7 -27.5465 2.00000 8 -27.5465 2.00000 9 -23.5684 2.00000 10 -23.5584 2.00000 11 -23.4931 2.00000 12 -23.4896 2.00000 13 -23.0519 2.00000 14 -23.0468 2.00000 15 -22.9946 2.00000 16 -22.9902 2.00000 17 -19.9317 2.00000 18 -19.9113 2.00000 19 -19.8589 2.00000 20 -19.8469 2.00000 21 -19.7948 2.00000 22 -19.7919 2.00000 23 -19.7686 2.00000 24 -19.7305 2.00000 25 -19.6741 2.00000 26 -19.6712 2.00000 27 -19.6594 2.00000 28 -19.6328 2.00000 29 -19.6238 2.00000 30 -19.6196 2.00000 31 -19.5795 2.00000 32 -19.5767 2.00000 33 -19.5582 2.00000 34 -19.5540 2.00000 35 -19.5363 2.00000 36 -19.4967 2.00000 37 -19.3667 2.00000 38 -19.3496 2.00000 39 -19.3299 2.00000 40 -19.3119 2.00000 41 -19.3096 2.00000 42 -19.3012 2.00000 43 -19.2535 2.00000 44 -19.2452 2.00000 45 -19.2360 2.00000 46 -19.2269 2.00000 47 -19.1973 2.00000 48 -19.1947 2.00000 49 -19.1483 2.00000 50 -19.1336 2.00000 51 -18.9122 2.00000 52 -18.8695 2.00000 53 -18.8470 2.00000 54 -18.8274 2.00000 55 -18.8211 2.00000 56 -18.8076 2.00000 57 -18.7818 2.00000 58 -18.7804 2.00000 59 -18.7356 2.00000 60 -18.7254 2.00000 61 -18.6837 2.00000 62 -18.6695 2.00000 63 -13.4825 2.00000 64 -13.4813 2.00000 65 -13.1114 2.00000 66 -13.1091 2.00000 67 -12.9062 2.00000 68 -12.9031 2.00000 69 -12.7660 2.00000 70 -12.7635 2.00000 71 -11.6311 2.00000 72 -11.6307 2.00000 73 -11.6108 2.00000 74 -11.6085 2.00000 75 -11.5744 2.00000 76 -11.5742 2.00000 77 -11.1700 2.00000 78 -11.1623 2.00000 79 -11.1472 2.00000 80 -11.1400 2.00000 81 -11.1271 2.00000 82 -11.1262 2.00000 83 -11.1191 2.00000 84 -11.1077 2.00000 85 -11.0974 2.00000 86 -11.0922 2.00000 87 -11.0747 2.00000 88 -11.0717 2.00000 89 -11.0484 2.00000 90 -11.0457 2.00000 91 -11.0452 2.00000 92 -11.0436 2.00000 93 -11.0339 2.00000 94 -11.0327 2.00000 95 -9.5943 2.00000 96 -9.4087 2.00000 97 -9.3561 2.00000 98 -9.1822 2.00000 99 -8.9795 2.00000 100 -8.7439 2.00000 101 -8.7386 2.00000 102 -8.6176 2.00000 103 -8.0678 2.00000 104 -7.9878 2.00000 105 -7.7832 2.00000 106 -7.7705 2.00000 107 -7.7564 2.00000 108 -7.7464 2.00000 109 -7.6759 2.00000 110 -7.6637 2.00000 111 -7.5575 2.00000 112 -7.5520 2.00000 113 -7.5056 2.00000 114 -7.4959 2.00000 115 -7.4811 2.00000 116 -7.4589 2.00000 117 -7.4199 2.00000 118 -7.4157 2.00000 119 -7.3876 2.00000 120 -7.2770 2.00000 121 -7.2710 2.00000 122 -7.2401 2.00000 123 -7.1527 2.00000 124 -7.1263 2.00000 125 -7.0642 2.00000 126 -7.0141 2.00000 127 -6.9872 2.00000 128 -6.8386 2.00000 129 -6.8372 2.00000 130 -6.7287 2.00000 131 -6.6953 2.00000 132 -6.6785 2.00000 133 -6.6699 2.00000 134 -6.6150 2.00000 135 -6.5650 2.00000 136 -6.5544 2.00000 137 -6.4146 2.00000 138 -6.3528 2.00000 139 -6.2740 2.00000 140 -6.2570 2.00000 141 -6.2352 2.00000 142 -6.1163 2.00000 143 -6.1127 2.00000 144 -6.1048 2.00000 145 -5.9014 2.00000 146 -5.8925 2.00000 147 -5.7154 2.00000 148 -5.6787 2.00000 149 -5.4374 2.00000 150 -5.3875 2.00000 151 -5.2392 2.00000 152 -5.2094 2.00000 153 -5.0213 2.00000 154 -4.9425 2.00000 155 -4.9417 2.00000 156 -4.8054 2.00000 157 -4.7972 2.00000 158 -4.7525 2.00000 159 -4.6539 2.00000 160 -4.6408 2.00000 161 -4.6142 2.00000 162 -4.5524 2.00000 163 -4.5138 2.00000 164 -4.4808 2.00000 165 -4.3503 2.00000 166 -4.3420 2.00000 167 -4.1536 2.00000 168 -4.1339 2.00000 169 -3.9085 2.00000 170 -3.7993 2.00000 171 -3.7991 2.00000 172 -3.7773 2.00000 173 -3.7019 2.00000 174 -3.6779 2.00000 175 -3.6120 2.00000 176 -3.5659 2.00000 177 -3.4930 2.00000 178 -3.4601 2.00000 179 -3.4577 2.00000 180 -3.3939 2.00000 181 -3.3319 2.00000 182 -3.2858 2.00000 183 -3.2688 2.00000 184 -3.2431 2.00000 185 -3.2299 2.00000 186 -3.2287 2.00000 187 -3.1845 2.00000 188 -3.1680 2.00000 189 -3.1007 2.00000 190 -3.0953 2.00000 191 -3.0952 2.00000 192 -3.0190 2.00000 193 -2.9483 2.00000 194 -2.9483 2.00000 195 -2.8815 2.00000 196 -2.8538 2.00000 197 -2.8369 2.00000 198 -2.8145 2.00000 199 -2.7745 2.00000 200 -2.7426 2.00000 201 -2.7362 2.00000 202 -2.7121 2.00000 203 -2.5574 2.00000 204 -2.5131 2.00000 205 -2.5122 2.00000 206 -2.4841 2.00000 207 -2.4778 2.00000 208 -2.4670 2.00000 209 -2.3745 2.00000 210 -2.3403 2.00000 211 -2.3261 2.00000 212 -2.3191 2.00000 213 -2.2772 2.00000 214 -2.2521 2.00000 215 -2.2403 2.00000 216 -2.2025 2.00000 217 -2.1576 2.00000 218 -2.1195 2.00000 219 -2.0028 2.00000 220 -1.9670 2.00000 221 -1.9358 2.00000 222 -1.9045 2.00000 223 -1.8237 2.00000 224 -1.8213 2.00000 225 -1.7955 2.00000 226 -1.7912 2.00000 227 -1.7598 2.00000 228 -1.6610 2.00000 229 -1.6493 2.00000 230 -1.6444 2.00000 231 -1.5982 2.00000 232 -1.5803 2.00000 233 -1.5562 2.00000 234 -1.5502 2.00000 235 -1.4348 2.00000 236 -1.4207 2.00000 237 -1.3891 2.00000 238 -1.3766 2.00000 239 -1.3540 2.00000 240 -1.3455 2.00000 241 -1.3178 2.00000 242 -1.3097 2.00000 243 -1.2950 2.00000 244 -1.2874 2.00000 245 -1.2478 2.00000 246 -1.2303 2.00000 247 -1.2121 2.00000 248 -1.1947 2.00000 249 -1.1623 2.00000 250 -1.1471 2.00000 251 -1.1083 2.00000 252 -1.0769 2.00000 253 -1.0720 2.00000 254 -1.0635 2.00000 255 -1.0349 2.00000 256 -0.9912 2.00000 257 -0.9805 2.00000 258 -0.9401 2.00000 259 -0.9284 2.00000 260 -0.9122 2.00000 261 -0.8979 2.00000 262 -0.8903 2.00000 263 -0.8826 2.00000 264 -0.8823 2.00000 265 -0.8512 2.00000 266 -0.8351 2.00000 267 -0.7812 2.00000 268 -0.7350 2.00000 269 -0.7048 2.00000 270 -0.6619 2.00000 271 -0.6474 2.00000 272 -0.6338 2.00000 273 -0.6191 2.00000 274 -0.6135 2.00000 275 -0.5736 2.00000 276 -0.5532 2.00000 277 -0.4694 2.00000 278 -0.4661 2.00000 279 -0.3748 2.00000 280 -0.3340 2.00000 281 4.6534 0.00000 282 5.7829 0.00000 283 5.9298 0.00000 284 6.3824 0.00000 285 6.3956 0.00000 286 6.5415 0.00000 287 6.5521 0.00000 288 6.6758 0.00000 289 6.8346 0.00000 290 6.8904 0.00000 291 7.0996 0.00000 292 7.1376 0.00000 293 7.1835 0.00000 294 7.2376 0.00000 295 7.2740 0.00000 296 7.3275 0.00000 297 7.3559 0.00000 298 7.3975 0.00000 299 7.6492 0.00000 300 7.6940 0.00000 301 7.7249 0.00000 302 7.7305 0.00000 303 7.7398 0.00000 304 7.7734 0.00000 305 7.7905 0.00000 306 7.8526 0.00000 307 7.8722 0.00000 308 7.9039 0.00000 309 7.9090 0.00000 310 7.9463 0.00000 311 7.9601 0.00000 312 7.9730 0.00000 313 7.9986 0.00000 314 8.0397 0.00000 315 8.1009 0.00000 316 8.1036 0.00000 317 8.1194 0.00000 318 8.1749 0.00000 319 8.1878 0.00000 320 8.1939 0.00000 321 8.2409 0.00000 322 8.2800 0.00000 323 8.3108 0.00000 324 8.4165 0.00000 325 8.4275 0.00000 326 8.4292 0.00000 327 8.4404 0.00000 328 8.4409 0.00000 329 8.5294 0.00000 330 8.5456 0.00000 331 8.6219 0.00000 332 8.6341 0.00000 333 8.6486 0.00000 334 8.6978 0.00000 335 8.7113 0.00000 336 8.7727 0.00000 337 8.8144 0.00000 338 8.8410 0.00000 339 8.8992 0.00000 340 8.9255 0.00000 341 8.9268 0.00000 342 8.9539 0.00000 343 8.9975 0.00000 344 9.0264 0.00000 345 9.0405 0.00000 346 9.1110 0.00000 347 9.1222 0.00000 348 9.1361 0.00000 349 9.1674 0.00000 350 9.1915 0.00000 351 9.2154 0.00000 352 9.2434 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1113 2.00000 2 -28.1113 2.00000 3 -27.6106 2.00000 4 -27.6106 2.00000 5 -27.5531 2.00000 6 -27.5531 2.00000 7 -27.5465 2.00000 8 -27.5465 2.00000 9 -23.5676 2.00000 10 -23.5592 2.00000 11 -23.4939 2.00000 12 -23.4887 2.00000 13 -23.0524 2.00000 14 -23.0462 2.00000 15 -22.9940 2.00000 16 -22.9908 2.00000 17 -19.9267 2.00000 18 -19.9175 2.00000 19 -19.8566 2.00000 20 -19.8461 2.00000 21 -19.7946 2.00000 22 -19.7939 2.00000 23 -19.7668 2.00000 24 -19.7358 2.00000 25 -19.6724 2.00000 26 -19.6701 2.00000 27 -19.6571 2.00000 28 -19.6299 2.00000 29 -19.6286 2.00000 30 -19.6170 2.00000 31 -19.5852 2.00000 32 -19.5787 2.00000 33 -19.5552 2.00000 34 -19.5529 2.00000 35 -19.5363 2.00000 36 -19.4959 2.00000 37 -19.3661 2.00000 38 -19.3500 2.00000 39 -19.3296 2.00000 40 -19.3123 2.00000 41 -19.3078 2.00000 42 -19.3028 2.00000 43 -19.2492 2.00000 44 -19.2440 2.00000 45 -19.2430 2.00000 46 -19.2273 2.00000 47 -19.2014 2.00000 48 -19.1881 2.00000 49 -19.1450 2.00000 50 -19.1375 2.00000 51 -18.9121 2.00000 52 -18.8700 2.00000 53 -18.8470 2.00000 54 -18.8279 2.00000 55 -18.8212 2.00000 56 -18.8069 2.00000 57 -18.7819 2.00000 58 -18.7798 2.00000 59 -18.7357 2.00000 60 -18.7254 2.00000 61 -18.6840 2.00000 62 -18.6693 2.00000 63 -13.4822 2.00000 64 -13.4816 2.00000 65 -13.1116 2.00000 66 -13.1088 2.00000 67 -12.9050 2.00000 68 -12.9045 2.00000 69 -12.7649 2.00000 70 -12.7643 2.00000 71 -11.6313 2.00000 72 -11.6308 2.00000 73 -11.6101 2.00000 74 -11.6092 2.00000 75 -11.5744 2.00000 76 -11.5743 2.00000 77 -11.1669 2.00000 78 -11.1666 2.00000 79 -11.1447 2.00000 80 -11.1443 2.00000 81 -11.1232 2.00000 82 -11.1225 2.00000 83 -11.1177 2.00000 84 -11.1165 2.00000 85 -11.0934 2.00000 86 -11.0931 2.00000 87 -11.0735 2.00000 88 -11.0734 2.00000 89 -11.0476 2.00000 90 -11.0474 2.00000 91 -11.0444 2.00000 92 -11.0444 2.00000 93 -11.0332 2.00000 94 -11.0331 2.00000 95 -9.5882 2.00000 96 -9.4181 2.00000 97 -9.3517 2.00000 98 -9.1945 2.00000 99 -8.9422 2.00000 100 -8.7880 2.00000 101 -8.7301 2.00000 102 -8.6100 2.00000 103 -8.0398 2.00000 104 -8.0178 2.00000 105 -7.7936 2.00000 106 -7.7774 2.00000 107 -7.7379 2.00000 108 -7.7232 2.00000 109 -7.6885 2.00000 110 -7.6288 2.00000 111 -7.6084 2.00000 112 -7.5416 2.00000 113 -7.5294 2.00000 114 -7.5206 2.00000 115 -7.4635 2.00000 116 -7.4277 2.00000 117 -7.4089 2.00000 118 -7.4035 2.00000 119 -7.3776 2.00000 120 -7.3197 2.00000 121 -7.2599 2.00000 122 -7.2105 2.00000 123 -7.1686 2.00000 124 -7.1412 2.00000 125 -7.0479 2.00000 126 -7.0150 2.00000 127 -6.9680 2.00000 128 -6.9627 2.00000 129 -6.7896 2.00000 130 -6.7234 2.00000 131 -6.6803 2.00000 132 -6.6708 2.00000 133 -6.6474 2.00000 134 -6.6092 2.00000 135 -6.5632 2.00000 136 -6.5511 2.00000 137 -6.4384 2.00000 138 -6.3442 2.00000 139 -6.2810 2.00000 140 -6.2496 2.00000 141 -6.2456 2.00000 142 -6.1203 2.00000 143 -6.1087 2.00000 144 -6.1051 2.00000 145 -5.9096 2.00000 146 -5.8850 2.00000 147 -5.7077 2.00000 148 -5.6852 2.00000 149 -5.4193 2.00000 150 -5.3988 2.00000 151 -5.2648 2.00000 152 -5.2077 2.00000 153 -5.0001 2.00000 154 -4.9783 2.00000 155 -4.8651 2.00000 156 -4.8224 2.00000 157 -4.7564 2.00000 158 -4.7288 2.00000 159 -4.7134 2.00000 160 -4.6553 2.00000 161 -4.6333 2.00000 162 -4.5499 2.00000 163 -4.4918 2.00000 164 -4.4882 2.00000 165 -4.3615 2.00000 166 -4.3488 2.00000 167 -4.1606 2.00000 168 -4.1296 2.00000 169 -3.9226 2.00000 170 -3.8095 2.00000 171 -3.7893 2.00000 172 -3.7625 2.00000 173 -3.6946 2.00000 174 -3.6837 2.00000 175 -3.6171 2.00000 176 -3.5874 2.00000 177 -3.4791 2.00000 178 -3.4741 2.00000 179 -3.4555 2.00000 180 -3.4087 2.00000 181 -3.3276 2.00000 182 -3.2895 2.00000 183 -3.2622 2.00000 184 -3.2468 2.00000 185 -3.1985 2.00000 186 -3.1974 2.00000 187 -3.1741 2.00000 188 -3.1494 2.00000 189 -3.1438 2.00000 190 -3.1036 2.00000 191 -3.0772 2.00000 192 -3.0130 2.00000 193 -2.9611 2.00000 194 -2.9413 2.00000 195 -2.9277 2.00000 196 -2.8576 2.00000 197 -2.8381 2.00000 198 -2.7857 2.00000 199 -2.7538 2.00000 200 -2.7488 2.00000 201 -2.7476 2.00000 202 -2.6957 2.00000 203 -2.5277 2.00000 204 -2.5159 2.00000 205 -2.5104 2.00000 206 -2.4977 2.00000 207 -2.4771 2.00000 208 -2.4760 2.00000 209 -2.3861 2.00000 210 -2.3433 2.00000 211 -2.3199 2.00000 212 -2.3145 2.00000 213 -2.2721 2.00000 214 -2.2477 2.00000 215 -2.2436 2.00000 216 -2.2090 2.00000 217 -2.1495 2.00000 218 -2.1290 2.00000 219 -1.9914 2.00000 220 -1.9686 2.00000 221 -1.9532 2.00000 222 -1.9383 2.00000 223 -1.8389 2.00000 224 -1.8203 2.00000 225 -1.7869 2.00000 226 -1.7697 2.00000 227 -1.7234 2.00000 228 -1.6802 2.00000 229 -1.6542 2.00000 230 -1.6539 2.00000 231 -1.5849 2.00000 232 -1.5782 2.00000 233 -1.5700 2.00000 234 -1.5166 2.00000 235 -1.4696 2.00000 236 -1.4027 2.00000 237 -1.3863 2.00000 238 -1.3815 2.00000 239 -1.3495 2.00000 240 -1.3441 2.00000 241 -1.3345 2.00000 242 -1.3166 2.00000 243 -1.2862 2.00000 244 -1.2656 2.00000 245 -1.2527 2.00000 246 -1.2507 2.00000 247 -1.1921 2.00000 248 -1.1887 2.00000 249 -1.1781 2.00000 250 -1.1265 2.00000 251 -1.1020 2.00000 252 -1.1004 2.00000 253 -1.0837 2.00000 254 -1.0612 2.00000 255 -1.0462 2.00000 256 -0.9863 2.00000 257 -0.9712 2.00000 258 -0.9403 2.00000 259 -0.9385 2.00000 260 -0.9172 2.00000 261 -0.9118 2.00000 262 -0.8958 2.00000 263 -0.8867 2.00000 264 -0.8846 2.00000 265 -0.8138 2.00000 266 -0.8104 2.00000 267 -0.7882 2.00000 268 -0.7274 2.00000 269 -0.6949 2.00000 270 -0.6619 2.00000 271 -0.6545 2.00000 272 -0.6413 2.00000 273 -0.6289 2.00000 274 -0.6182 2.00000 275 -0.5696 2.00000 276 -0.5637 2.00000 277 -0.5146 2.00000 278 -0.3915 2.00000 279 -0.3862 2.00000 280 -0.3599 2.00000 281 5.0334 0.00000 282 5.1361 0.00000 283 6.1024 0.00000 284 6.1421 0.00000 285 6.5070 0.00000 286 6.5400 0.00000 287 6.5495 0.00000 288 6.7546 0.00000 289 6.9368 0.00000 290 7.0774 0.00000 291 7.0812 0.00000 292 7.1262 0.00000 293 7.2431 0.00000 294 7.2657 0.00000 295 7.3074 0.00000 296 7.3705 0.00000 297 7.3945 0.00000 298 7.5395 0.00000 299 7.5410 0.00000 300 7.5954 0.00000 301 7.6372 0.00000 302 7.6742 0.00000 303 7.7435 0.00000 304 7.7530 0.00000 305 7.7998 0.00000 306 7.8039 0.00000 307 7.8443 0.00000 308 7.8839 0.00000 309 7.9002 0.00000 310 7.9170 0.00000 311 7.9530 0.00000 312 7.9607 0.00000 313 8.0266 0.00000 314 8.0334 0.00000 315 8.0619 0.00000 316 8.0826 0.00000 317 8.1545 0.00000 318 8.1916 0.00000 319 8.2139 0.00000 320 8.2483 0.00000 321 8.2628 0.00000 322 8.2913 0.00000 323 8.3386 0.00000 324 8.3457 0.00000 325 8.3731 0.00000 326 8.3977 0.00000 327 8.4142 0.00000 328 8.4394 0.00000 329 8.5087 0.00000 330 8.5367 0.00000 331 8.5802 0.00000 332 8.5811 0.00000 333 8.6499 0.00000 334 8.7333 0.00000 335 8.7429 0.00000 336 8.8247 0.00000 337 8.8338 0.00000 338 8.8404 0.00000 339 8.8599 0.00000 340 8.9346 0.00000 341 8.9566 0.00000 342 8.9582 0.00000 343 8.9844 0.00000 344 8.9942 0.00000 345 9.0410 0.00000 346 9.0707 0.00000 347 9.1440 0.00000 348 9.1647 0.00000 349 9.2000 0.00000 350 9.2266 0.00000 351 9.2357 0.00000 352 9.2496 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1113 2.00000 2 -28.1113 2.00000 3 -27.6107 2.00000 4 -27.6105 2.00000 5 -27.5532 2.00000 6 -27.5531 2.00000 7 -27.5465 2.00000 8 -27.5465 2.00000 9 -23.5668 2.00000 10 -23.5600 2.00000 11 -23.4948 2.00000 12 -23.4879 2.00000 13 -23.0530 2.00000 14 -23.0457 2.00000 15 -22.9935 2.00000 16 -22.9914 2.00000 17 -19.9334 2.00000 18 -19.9089 2.00000 19 -19.8571 2.00000 20 -19.8460 2.00000 21 -19.7963 2.00000 22 -19.7935 2.00000 23 -19.7634 2.00000 24 -19.7403 2.00000 25 -19.6764 2.00000 26 -19.6629 2.00000 27 -19.6575 2.00000 28 -19.6300 2.00000 29 -19.6289 2.00000 30 -19.6226 2.00000 31 -19.5841 2.00000 32 -19.5788 2.00000 33 -19.5536 2.00000 34 -19.5521 2.00000 35 -19.5380 2.00000 36 -19.4949 2.00000 37 -19.3634 2.00000 38 -19.3512 2.00000 39 -19.3296 2.00000 40 -19.3143 2.00000 41 -19.3106 2.00000 42 -19.2988 2.00000 43 -19.2473 2.00000 44 -19.2465 2.00000 45 -19.2384 2.00000 46 -19.2334 2.00000 47 -19.2049 2.00000 48 -19.1816 2.00000 49 -19.1423 2.00000 50 -19.1418 2.00000 51 -18.9118 2.00000 52 -18.8707 2.00000 53 -18.8469 2.00000 54 -18.8289 2.00000 55 -18.8209 2.00000 56 -18.8062 2.00000 57 -18.7823 2.00000 58 -18.7791 2.00000 59 -18.7358 2.00000 60 -18.7254 2.00000 61 -18.6844 2.00000 62 -18.6692 2.00000 63 -13.4830 2.00000 64 -13.4809 2.00000 65 -13.1118 2.00000 66 -13.1085 2.00000 67 -12.9057 2.00000 68 -12.9036 2.00000 69 -12.7664 2.00000 70 -12.7628 2.00000 71 -11.6320 2.00000 72 -11.6305 2.00000 73 -11.6099 2.00000 74 -11.6093 2.00000 75 -11.5744 2.00000 76 -11.5742 2.00000 77 -11.1697 2.00000 78 -11.1626 2.00000 79 -11.1475 2.00000 80 -11.1393 2.00000 81 -11.1273 2.00000 82 -11.1264 2.00000 83 -11.1185 2.00000 84 -11.1091 2.00000 85 -11.0983 2.00000 86 -11.0918 2.00000 87 -11.0749 2.00000 88 -11.0715 2.00000 89 -11.0491 2.00000 90 -11.0466 2.00000 91 -11.0446 2.00000 92 -11.0430 2.00000 93 -11.0338 2.00000 94 -11.0328 2.00000 95 -9.5883 2.00000 96 -9.4111 2.00000 97 -9.3541 2.00000 98 -9.1898 2.00000 99 -8.9486 2.00000 100 -8.7820 2.00000 101 -8.7810 2.00000 102 -8.5626 2.00000 103 -8.0562 2.00000 104 -7.9808 2.00000 105 -7.8055 2.00000 106 -7.8054 2.00000 107 -7.7275 2.00000 108 -7.7127 2.00000 109 -7.6969 2.00000 110 -7.6633 2.00000 111 -7.6003 2.00000 112 -7.5285 2.00000 113 -7.4994 2.00000 114 -7.4872 2.00000 115 -7.4675 2.00000 116 -7.4623 2.00000 117 -7.4222 2.00000 118 -7.3852 2.00000 119 -7.3615 2.00000 120 -7.3347 2.00000 121 -7.2623 2.00000 122 -7.2307 2.00000 123 -7.1887 2.00000 124 -7.1335 2.00000 125 -7.0632 2.00000 126 -7.0071 2.00000 127 -6.9411 2.00000 128 -6.9132 2.00000 129 -6.8674 2.00000 130 -6.7318 2.00000 131 -6.6694 2.00000 132 -6.6658 2.00000 133 -6.6486 2.00000 134 -6.5859 2.00000 135 -6.5721 2.00000 136 -6.5417 2.00000 137 -6.4181 2.00000 138 -6.3736 2.00000 139 -6.2770 2.00000 140 -6.2497 2.00000 141 -6.2418 2.00000 142 -6.1179 2.00000 143 -6.1173 2.00000 144 -6.1001 2.00000 145 -5.9197 2.00000 146 -5.8769 2.00000 147 -5.6991 2.00000 148 -5.6884 2.00000 149 -5.4522 2.00000 150 -5.3549 2.00000 151 -5.2875 2.00000 152 -5.2063 2.00000 153 -5.0288 2.00000 154 -4.9499 2.00000 155 -4.8723 2.00000 156 -4.7879 2.00000 157 -4.7237 2.00000 158 -4.7194 2.00000 159 -4.6998 2.00000 160 -4.6956 2.00000 161 -4.6483 2.00000 162 -4.5672 2.00000 163 -4.5460 2.00000 164 -4.4310 2.00000 165 -4.3672 2.00000 166 -4.3568 2.00000 167 -4.1645 2.00000 168 -4.1252 2.00000 169 -3.9391 2.00000 170 -3.7903 2.00000 171 -3.7798 2.00000 172 -3.7766 2.00000 173 -3.7145 2.00000 174 -3.6860 2.00000 175 -3.5946 2.00000 176 -3.5697 2.00000 177 -3.4893 2.00000 178 -3.4841 2.00000 179 -3.4317 2.00000 180 -3.4173 2.00000 181 -3.3439 2.00000 182 -3.2958 2.00000 183 -3.2495 2.00000 184 -3.2483 2.00000 185 -3.2163 2.00000 186 -3.1840 2.00000 187 -3.1839 2.00000 188 -3.1601 2.00000 189 -3.1133 2.00000 190 -3.1053 2.00000 191 -3.0658 2.00000 192 -3.0594 2.00000 193 -2.9644 2.00000 194 -2.9271 2.00000 195 -2.8837 2.00000 196 -2.8489 2.00000 197 -2.8172 2.00000 198 -2.7840 2.00000 199 -2.7812 2.00000 200 -2.7739 2.00000 201 -2.7231 2.00000 202 -2.6958 2.00000 203 -2.5548 2.00000 204 -2.5230 2.00000 205 -2.5021 2.00000 206 -2.4867 2.00000 207 -2.4833 2.00000 208 -2.4474 2.00000 209 -2.3957 2.00000 210 -2.3521 2.00000 211 -2.3430 2.00000 212 -2.2848 2.00000 213 -2.2511 2.00000 214 -2.2492 2.00000 215 -2.2482 2.00000 216 -2.2193 2.00000 217 -2.1442 2.00000 218 -2.1424 2.00000 219 -2.0049 2.00000 220 -1.9784 2.00000 221 -1.9283 2.00000 222 -1.8755 2.00000 223 -1.8445 2.00000 224 -1.8336 2.00000 225 -1.8336 2.00000 226 -1.7901 2.00000 227 -1.7328 2.00000 228 -1.6808 2.00000 229 -1.6559 2.00000 230 -1.6282 2.00000 231 -1.5898 2.00000 232 -1.5870 2.00000 233 -1.5725 2.00000 234 -1.5039 2.00000 235 -1.4426 2.00000 236 -1.4398 2.00000 237 -1.3884 2.00000 238 -1.3775 2.00000 239 -1.3604 2.00000 240 -1.3396 2.00000 241 -1.3338 2.00000 242 -1.3223 2.00000 243 -1.3168 2.00000 244 -1.2644 2.00000 245 -1.2534 2.00000 246 -1.2277 2.00000 247 -1.2135 2.00000 248 -1.1799 2.00000 249 -1.1610 2.00000 250 -1.1427 2.00000 251 -1.1081 2.00000 252 -1.0707 2.00000 253 -1.0602 2.00000 254 -1.0477 2.00000 255 -1.0231 2.00000 256 -0.9945 2.00000 257 -0.9802 2.00000 258 -0.9644 2.00000 259 -0.9622 2.00000 260 -0.9326 2.00000 261 -0.9135 2.00000 262 -0.8924 2.00000 263 -0.8854 2.00000 264 -0.8630 2.00000 265 -0.8194 2.00000 266 -0.7945 2.00000 267 -0.7822 2.00000 268 -0.7294 2.00000 269 -0.6892 2.00000 270 -0.6863 2.00000 271 -0.6549 2.00000 272 -0.6352 2.00000 273 -0.6319 2.00000 274 -0.6140 2.00000 275 -0.5743 2.00000 276 -0.5599 2.00000 277 -0.5012 2.00000 278 -0.4428 2.00000 279 -0.3813 2.00000 280 -0.3265 2.00000 281 5.2444 0.00000 282 5.3568 0.00000 283 5.3887 0.00000 284 6.0238 0.00000 285 6.4785 0.00000 286 6.6227 0.00000 287 6.8276 0.00000 288 6.8350 0.00000 289 7.0097 0.00000 290 7.0999 0.00000 291 7.1243 0.00000 292 7.1545 0.00000 293 7.1706 0.00000 294 7.3549 0.00000 295 7.3562 0.00000 296 7.3700 0.00000 297 7.3914 0.00000 298 7.4507 0.00000 299 7.5819 0.00000 300 7.5836 0.00000 301 7.6319 0.00000 302 7.6778 0.00000 303 7.7025 0.00000 304 7.7181 0.00000 305 7.7806 0.00000 306 7.8057 0.00000 307 7.8358 0.00000 308 7.8491 0.00000 309 7.8902 0.00000 310 7.8956 0.00000 311 7.9350 0.00000 312 7.9617 0.00000 313 8.0296 0.00000 314 8.0332 0.00000 315 8.1065 0.00000 316 8.1105 0.00000 317 8.1724 0.00000 318 8.1865 0.00000 319 8.2040 0.00000 320 8.2128 0.00000 321 8.2300 0.00000 322 8.2603 0.00000 323 8.3773 0.00000 324 8.3966 0.00000 325 8.3992 0.00000 326 8.4257 0.00000 327 8.4624 0.00000 328 8.4904 0.00000 329 8.5082 0.00000 330 8.5320 0.00000 331 8.5730 0.00000 332 8.6209 0.00000 333 8.6980 0.00000 334 8.7415 0.00000 335 8.7556 0.00000 336 8.7601 0.00000 337 8.7854 0.00000 338 8.8082 0.00000 339 8.8136 0.00000 340 8.8408 0.00000 341 8.8486 0.00000 342 8.9172 0.00000 343 8.9461 0.00000 344 9.0072 0.00000 345 9.0420 0.00000 346 9.0503 0.00000 347 9.0590 0.00000 348 9.1024 0.00000 349 9.1311 0.00000 350 9.1964 0.00000 351 9.2995 0.00000 352 9.3100 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1113 2.00000 2 -28.1113 2.00000 3 -27.6107 2.00000 4 -27.6105 2.00000 5 -27.5532 2.00000 6 -27.5531 2.00000 7 -27.5466 2.00000 8 -27.5465 2.00000 9 -23.5682 2.00000 10 -23.5582 2.00000 11 -23.4930 2.00000 12 -23.4895 2.00000 13 -23.0520 2.00000 14 -23.0470 2.00000 15 -22.9947 2.00000 16 -22.9902 2.00000 17 -19.9363 2.00000 18 -19.9161 2.00000 19 -19.8559 2.00000 20 -19.8498 2.00000 21 -19.7941 2.00000 22 -19.7928 2.00000 23 -19.7679 2.00000 24 -19.7219 2.00000 25 -19.6773 2.00000 26 -19.6708 2.00000 27 -19.6387 2.00000 28 -19.6367 2.00000 29 -19.6300 2.00000 30 -19.6226 2.00000 31 -19.5822 2.00000 32 -19.5767 2.00000 33 -19.5602 2.00000 34 -19.5521 2.00000 35 -19.5455 2.00000 36 -19.4838 2.00000 37 -19.3653 2.00000 38 -19.3486 2.00000 39 -19.3301 2.00000 40 -19.3100 2.00000 41 -19.3087 2.00000 42 -19.3023 2.00000 43 -19.2541 2.00000 44 -19.2452 2.00000 45 -19.2391 2.00000 46 -19.2134 2.00000 47 -19.1985 2.00000 48 -19.1877 2.00000 49 -19.1584 2.00000 50 -19.1401 2.00000 51 -18.9122 2.00000 52 -18.8704 2.00000 53 -18.8481 2.00000 54 -18.8298 2.00000 55 -18.8220 2.00000 56 -18.8075 2.00000 57 -18.7838 2.00000 58 -18.7807 2.00000 59 -18.7351 2.00000 60 -18.7248 2.00000 61 -18.6835 2.00000 62 -18.6692 2.00000 63 -13.4868 2.00000 64 -13.4866 2.00000 65 -13.1032 2.00000 66 -13.0999 2.00000 67 -12.9076 2.00000 68 -12.9042 2.00000 69 -12.7665 2.00000 70 -12.7622 2.00000 71 -11.6318 2.00000 72 -11.6315 2.00000 73 -11.6108 2.00000 74 -11.6090 2.00000 75 -11.5757 2.00000 76 -11.5751 2.00000 77 -11.1710 2.00000 78 -11.1632 2.00000 79 -11.1477 2.00000 80 -11.1403 2.00000 81 -11.1269 2.00000 82 -11.1259 2.00000 83 -11.1196 2.00000 84 -11.1089 2.00000 85 -11.0976 2.00000 86 -11.0921 2.00000 87 -11.0748 2.00000 88 -11.0722 2.00000 89 -11.0474 2.00000 90 -11.0470 2.00000 91 -11.0456 2.00000 92 -11.0435 2.00000 93 -11.0342 2.00000 94 -11.0331 2.00000 95 -9.5693 2.00000 96 -9.3751 2.00000 97 -9.3305 2.00000 98 -9.1514 2.00000 99 -9.0027 2.00000 100 -8.8009 2.00000 101 -8.7951 2.00000 102 -8.6499 2.00000 103 -8.0300 2.00000 104 -7.9877 2.00000 105 -7.8168 2.00000 106 -7.7691 2.00000 107 -7.7571 2.00000 108 -7.7475 2.00000 109 -7.6947 2.00000 110 -7.6814 2.00000 111 -7.5672 2.00000 112 -7.5454 2.00000 113 -7.5173 2.00000 114 -7.5167 2.00000 115 -7.4626 2.00000 116 -7.4406 2.00000 117 -7.4279 2.00000 118 -7.3807 2.00000 119 -7.3452 2.00000 120 -7.3018 2.00000 121 -7.2887 2.00000 122 -7.2607 2.00000 123 -7.1297 2.00000 124 -7.1273 2.00000 125 -7.0534 2.00000 126 -6.9637 2.00000 127 -6.9567 2.00000 128 -6.9482 2.00000 129 -6.7757 2.00000 130 -6.7441 2.00000 131 -6.6802 2.00000 132 -6.6575 2.00000 133 -6.6463 2.00000 134 -6.6030 2.00000 135 -6.5937 2.00000 136 -6.5033 2.00000 137 -6.4515 2.00000 138 -6.3295 2.00000 139 -6.2719 2.00000 140 -6.2583 2.00000 141 -6.2392 2.00000 142 -6.1631 2.00000 143 -6.1422 2.00000 144 -6.0766 2.00000 145 -5.9081 2.00000 146 -5.8903 2.00000 147 -5.7239 2.00000 148 -5.6678 2.00000 149 -5.4352 2.00000 150 -5.3669 2.00000 151 -5.2079 2.00000 152 -5.1973 2.00000 153 -5.0492 2.00000 154 -4.9643 2.00000 155 -4.9306 2.00000 156 -4.7949 2.00000 157 -4.7746 2.00000 158 -4.7709 2.00000 159 -4.6703 2.00000 160 -4.6565 2.00000 161 -4.6111 2.00000 162 -4.5872 2.00000 163 -4.5246 2.00000 164 -4.4293 2.00000 165 -4.3301 2.00000 166 -4.2874 2.00000 167 -4.2374 2.00000 168 -4.2053 2.00000 169 -3.8920 2.00000 170 -3.8682 2.00000 171 -3.8105 2.00000 172 -3.7726 2.00000 173 -3.6760 2.00000 174 -3.6690 2.00000 175 -3.6025 2.00000 176 -3.5595 2.00000 177 -3.4166 2.00000 178 -3.3775 2.00000 179 -3.3362 2.00000 180 -3.3264 2.00000 181 -3.2842 2.00000 182 -3.2737 2.00000 183 -3.2642 2.00000 184 -3.2312 2.00000 185 -3.2092 2.00000 186 -3.1912 2.00000 187 -3.1738 2.00000 188 -3.1718 2.00000 189 -3.1542 2.00000 190 -3.1428 2.00000 191 -3.0643 2.00000 192 -3.0585 2.00000 193 -3.0213 2.00000 194 -3.0140 2.00000 195 -2.8917 2.00000 196 -2.8588 2.00000 197 -2.8524 2.00000 198 -2.8412 2.00000 199 -2.8235 2.00000 200 -2.7673 2.00000 201 -2.7247 2.00000 202 -2.6845 2.00000 203 -2.5718 2.00000 204 -2.5669 2.00000 205 -2.5668 2.00000 206 -2.5549 2.00000 207 -2.4860 2.00000 208 -2.4846 2.00000 209 -2.3662 2.00000 210 -2.3426 2.00000 211 -2.2807 2.00000 212 -2.2785 2.00000 213 -2.2734 2.00000 214 -2.2429 2.00000 215 -2.2198 2.00000 216 -2.2184 2.00000 217 -2.1823 2.00000 218 -2.0947 2.00000 219 -1.9940 2.00000 220 -1.9476 2.00000 221 -1.8706 2.00000 222 -1.8687 2.00000 223 -1.8207 2.00000 224 -1.8016 2.00000 225 -1.7964 2.00000 226 -1.7582 2.00000 227 -1.7506 2.00000 228 -1.6993 2.00000 229 -1.6312 2.00000 230 -1.6157 2.00000 231 -1.5975 2.00000 232 -1.5838 2.00000 233 -1.5645 2.00000 234 -1.5362 2.00000 235 -1.4480 2.00000 236 -1.4450 2.00000 237 -1.4292 2.00000 238 -1.3727 2.00000 239 -1.3665 2.00000 240 -1.3319 2.00000 241 -1.3140 2.00000 242 -1.3031 2.00000 243 -1.2769 2.00000 244 -1.2767 2.00000 245 -1.2655 2.00000 246 -1.2301 2.00000 247 -1.2215 2.00000 248 -1.2036 2.00000 249 -1.1438 2.00000 250 -1.1264 2.00000 251 -1.0956 2.00000 252 -1.0752 2.00000 253 -1.0675 2.00000 254 -1.0606 2.00000 255 -1.0391 2.00000 256 -1.0037 2.00000 257 -0.9968 2.00000 258 -0.9804 2.00000 259 -0.9719 2.00000 260 -0.9686 2.00000 261 -0.9018 2.00000 262 -0.8971 2.00000 263 -0.8959 2.00000 264 -0.8945 2.00000 265 -0.8331 2.00000 266 -0.8306 2.00000 267 -0.7878 2.00000 268 -0.7331 2.00000 269 -0.7258 2.00000 270 -0.6650 2.00000 271 -0.6645 2.00000 272 -0.6391 2.00000 273 -0.6207 2.00000 274 -0.6123 2.00000 275 -0.5754 2.00000 276 -0.5523 2.00000 277 -0.4706 2.00000 278 -0.4630 2.00000 279 -0.3777 2.00000 280 -0.3295 2.00000 281 5.1997 0.00000 282 5.4524 0.00000 283 6.1954 0.00000 284 6.2323 0.00000 285 6.3157 0.00000 286 6.3356 0.00000 287 6.6837 0.00000 288 6.6862 0.00000 289 6.8096 0.00000 290 6.8322 0.00000 291 7.0361 0.00000 292 7.0937 0.00000 293 7.1592 0.00000 294 7.1839 0.00000 295 7.1888 0.00000 296 7.2836 0.00000 297 7.2951 0.00000 298 7.4007 0.00000 299 7.5237 0.00000 300 7.6032 0.00000 301 7.6236 0.00000 302 7.6429 0.00000 303 7.6905 0.00000 304 7.7358 0.00000 305 7.7773 0.00000 306 7.8687 0.00000 307 7.8947 0.00000 308 7.9252 0.00000 309 7.9346 0.00000 310 7.9804 0.00000 311 8.0074 0.00000 312 8.0531 0.00000 313 8.0581 0.00000 314 8.0787 0.00000 315 8.1010 0.00000 316 8.1119 0.00000 317 8.1819 0.00000 318 8.1853 0.00000 319 8.2385 0.00000 320 8.2507 0.00000 321 8.2612 0.00000 322 8.2918 0.00000 323 8.3219 0.00000 324 8.3563 0.00000 325 8.4647 0.00000 326 8.4715 0.00000 327 8.5447 0.00000 328 8.5625 0.00000 329 8.5682 0.00000 330 8.6013 0.00000 331 8.6464 0.00000 332 8.6752 0.00000 333 8.7204 0.00000 334 8.7281 0.00000 335 8.7432 0.00000 336 8.7441 0.00000 337 8.8373 0.00000 338 8.8852 0.00000 339 8.9185 0.00000 340 8.9528 0.00000 341 8.9806 0.00000 342 8.9998 0.00000 343 9.0002 0.00000 344 9.0228 0.00000 345 9.0321 0.00000 346 9.1186 0.00000 347 9.1407 0.00000 348 9.1626 0.00000 349 9.1665 0.00000 350 9.1923 0.00000 351 9.2233 0.00000 352 9.2709 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1113 2.00000 2 -28.1113 2.00000 3 -27.6106 2.00000 4 -27.6106 2.00000 5 -27.5531 2.00000 6 -27.5531 2.00000 7 -27.5465 2.00000 8 -27.5465 2.00000 9 -23.5675 2.00000 10 -23.5590 2.00000 11 -23.4939 2.00000 12 -23.4886 2.00000 13 -23.0526 2.00000 14 -23.0464 2.00000 15 -22.9941 2.00000 16 -22.9909 2.00000 17 -19.9316 2.00000 18 -19.9218 2.00000 19 -19.8541 2.00000 20 -19.8494 2.00000 21 -19.7959 2.00000 22 -19.7951 2.00000 23 -19.7617 2.00000 24 -19.7302 2.00000 25 -19.6744 2.00000 26 -19.6677 2.00000 27 -19.6375 2.00000 28 -19.6360 2.00000 29 -19.6282 2.00000 30 -19.6262 2.00000 31 -19.5908 2.00000 32 -19.5758 2.00000 33 -19.5552 2.00000 34 -19.5520 2.00000 35 -19.5468 2.00000 36 -19.4837 2.00000 37 -19.3640 2.00000 38 -19.3496 2.00000 39 -19.3299 2.00000 40 -19.3104 2.00000 41 -19.3079 2.00000 42 -19.3026 2.00000 43 -19.2495 2.00000 44 -19.2455 2.00000 45 -19.2433 2.00000 46 -19.2176 2.00000 47 -19.2011 2.00000 48 -19.1815 2.00000 49 -19.1548 2.00000 50 -19.1440 2.00000 51 -18.9128 2.00000 52 -18.8703 2.00000 53 -18.8482 2.00000 54 -18.8302 2.00000 55 -18.8222 2.00000 56 -18.8068 2.00000 57 -18.7832 2.00000 58 -18.7810 2.00000 59 -18.7354 2.00000 60 -18.7250 2.00000 61 -18.6838 2.00000 62 -18.6691 2.00000 63 -13.4873 2.00000 64 -13.4862 2.00000 65 -13.1031 2.00000 66 -13.0999 2.00000 67 -12.9062 2.00000 68 -12.9057 2.00000 69 -12.7643 2.00000 70 -12.7642 2.00000 71 -11.6321 2.00000 72 -11.6316 2.00000 73 -11.6103 2.00000 74 -11.6095 2.00000 75 -11.5754 2.00000 76 -11.5753 2.00000 77 -11.1679 2.00000 78 -11.1677 2.00000 79 -11.1447 2.00000 80 -11.1443 2.00000 81 -11.1235 2.00000 82 -11.1227 2.00000 83 -11.1184 2.00000 84 -11.1172 2.00000 85 -11.0935 2.00000 86 -11.0933 2.00000 87 -11.0738 2.00000 88 -11.0736 2.00000 89 -11.0468 2.00000 90 -11.0466 2.00000 91 -11.0453 2.00000 92 -11.0453 2.00000 93 -11.0336 2.00000 94 -11.0333 2.00000 95 -9.5684 2.00000 96 -9.3760 2.00000 97 -9.3314 2.00000 98 -9.1518 2.00000 99 -8.9940 2.00000 100 -8.8112 2.00000 101 -8.7959 2.00000 102 -8.6467 2.00000 103 -8.0105 2.00000 104 -8.0029 2.00000 105 -7.8105 2.00000 106 -7.7833 2.00000 107 -7.7618 2.00000 108 -7.7307 2.00000 109 -7.6874 2.00000 110 -7.6395 2.00000 111 -7.6315 2.00000 112 -7.5688 2.00000 113 -7.5214 2.00000 114 -7.5153 2.00000 115 -7.4593 2.00000 116 -7.4166 2.00000 117 -7.4152 2.00000 118 -7.3926 2.00000 119 -7.3412 2.00000 120 -7.3229 2.00000 121 -7.2719 2.00000 122 -7.2461 2.00000 123 -7.1395 2.00000 124 -7.1226 2.00000 125 -7.0742 2.00000 126 -6.9481 2.00000 127 -6.9379 2.00000 128 -6.9290 2.00000 129 -6.8213 2.00000 130 -6.7476 2.00000 131 -6.7058 2.00000 132 -6.6706 2.00000 133 -6.6388 2.00000 134 -6.5848 2.00000 135 -6.5786 2.00000 136 -6.5122 2.00000 137 -6.4319 2.00000 138 -6.3023 2.00000 139 -6.2968 2.00000 140 -6.2538 2.00000 141 -6.2443 2.00000 142 -6.1582 2.00000 143 -6.1549 2.00000 144 -6.0761 2.00000 145 -5.9079 2.00000 146 -5.8908 2.00000 147 -5.7048 2.00000 148 -5.6882 2.00000 149 -5.4049 2.00000 150 -5.3768 2.00000 151 -5.2302 2.00000 152 -5.2065 2.00000 153 -5.0223 2.00000 154 -5.0122 2.00000 155 -4.8609 2.00000 156 -4.8227 2.00000 157 -4.7629 2.00000 158 -4.7237 2.00000 159 -4.7207 2.00000 160 -4.6714 2.00000 161 -4.6085 2.00000 162 -4.5829 2.00000 163 -4.4909 2.00000 164 -4.4773 2.00000 165 -4.3296 2.00000 166 -4.2932 2.00000 167 -4.2459 2.00000 168 -4.1979 2.00000 169 -3.9014 2.00000 170 -3.8649 2.00000 171 -3.8146 2.00000 172 -3.7638 2.00000 173 -3.6732 2.00000 174 -3.6689 2.00000 175 -3.5951 2.00000 176 -3.5509 2.00000 177 -3.4050 2.00000 178 -3.4011 2.00000 179 -3.3354 2.00000 180 -3.3321 2.00000 181 -3.3065 2.00000 182 -3.2774 2.00000 183 -3.2575 2.00000 184 -3.2315 2.00000 185 -3.2284 2.00000 186 -3.1824 2.00000 187 -3.1707 2.00000 188 -3.1511 2.00000 189 -3.1266 2.00000 190 -3.1263 2.00000 191 -3.0853 2.00000 192 -3.0360 2.00000 193 -3.0298 2.00000 194 -3.0149 2.00000 195 -2.8911 2.00000 196 -2.8508 2.00000 197 -2.8318 2.00000 198 -2.8315 2.00000 199 -2.7989 2.00000 200 -2.7889 2.00000 201 -2.7317 2.00000 202 -2.7264 2.00000 203 -2.5779 2.00000 204 -2.5750 2.00000 205 -2.5630 2.00000 206 -2.5567 2.00000 207 -2.4854 2.00000 208 -2.4814 2.00000 209 -2.3439 2.00000 210 -2.3101 2.00000 211 -2.3018 2.00000 212 -2.2938 2.00000 213 -2.2659 2.00000 214 -2.2364 2.00000 215 -2.2302 2.00000 216 -2.2292 2.00000 217 -2.1788 2.00000 218 -2.1126 2.00000 219 -2.0019 2.00000 220 -1.9467 2.00000 221 -1.8767 2.00000 222 -1.8523 2.00000 223 -1.8370 2.00000 224 -1.8117 2.00000 225 -1.7877 2.00000 226 -1.7526 2.00000 227 -1.7460 2.00000 228 -1.7177 2.00000 229 -1.6347 2.00000 230 -1.6268 2.00000 231 -1.5953 2.00000 232 -1.5799 2.00000 233 -1.5349 2.00000 234 -1.5272 2.00000 235 -1.4658 2.00000 236 -1.4340 2.00000 237 -1.4205 2.00000 238 -1.3825 2.00000 239 -1.3583 2.00000 240 -1.3334 2.00000 241 -1.3314 2.00000 242 -1.2901 2.00000 243 -1.2754 2.00000 244 -1.2730 2.00000 245 -1.2642 2.00000 246 -1.2407 2.00000 247 -1.2106 2.00000 248 -1.1892 2.00000 249 -1.1851 2.00000 250 -1.1120 2.00000 251 -1.1041 2.00000 252 -1.0975 2.00000 253 -1.0512 2.00000 254 -1.0502 2.00000 255 -1.0432 2.00000 256 -1.0149 2.00000 257 -0.9971 2.00000 258 -0.9685 2.00000 259 -0.9628 2.00000 260 -0.9481 2.00000 261 -0.9193 2.00000 262 -0.9111 2.00000 263 -0.8987 2.00000 264 -0.8920 2.00000 265 -0.8145 2.00000 266 -0.8123 2.00000 267 -0.7865 2.00000 268 -0.7283 2.00000 269 -0.7212 2.00000 270 -0.6678 2.00000 271 -0.6637 2.00000 272 -0.6431 2.00000 273 -0.6327 2.00000 274 -0.6201 2.00000 275 -0.5705 2.00000 276 -0.5632 2.00000 277 -0.5194 2.00000 278 -0.3895 2.00000 279 -0.3822 2.00000 280 -0.3588 2.00000 281 5.3961 0.00000 282 5.6470 0.00000 283 5.7491 0.00000 284 5.8921 0.00000 285 6.4198 0.00000 286 6.4492 0.00000 287 6.5836 0.00000 288 6.6452 0.00000 289 6.8587 0.00000 290 6.9100 0.00000 291 7.0580 0.00000 292 7.1299 0.00000 293 7.1844 0.00000 294 7.2114 0.00000 295 7.2417 0.00000 296 7.3778 0.00000 297 7.4112 0.00000 298 7.4697 0.00000 299 7.5031 0.00000 300 7.5776 0.00000 301 7.5995 0.00000 302 7.6540 0.00000 303 7.7064 0.00000 304 7.7640 0.00000 305 7.8350 0.00000 306 7.8465 0.00000 307 7.8655 0.00000 308 7.8790 0.00000 309 7.9369 0.00000 310 7.9448 0.00000 311 7.9621 0.00000 312 7.9625 0.00000 313 8.0533 0.00000 314 8.0734 0.00000 315 8.0953 0.00000 316 8.1061 0.00000 317 8.1347 0.00000 318 8.1384 0.00000 319 8.2474 0.00000 320 8.2720 0.00000 321 8.3304 0.00000 322 8.3432 0.00000 323 8.3741 0.00000 324 8.3790 0.00000 325 8.3975 0.00000 326 8.4648 0.00000 327 8.5001 0.00000 328 8.5263 0.00000 329 8.5792 0.00000 330 8.5893 0.00000 331 8.6147 0.00000 332 8.6278 0.00000 333 8.6774 0.00000 334 8.7220 0.00000 335 8.7381 0.00000 336 8.7594 0.00000 337 8.8304 0.00000 338 8.8481 0.00000 339 8.9238 0.00000 340 8.9430 0.00000 341 8.9600 0.00000 342 9.0033 0.00000 343 9.0152 0.00000 344 9.0280 0.00000 345 9.0745 0.00000 346 9.1043 0.00000 347 9.1221 0.00000 348 9.1343 0.00000 349 9.2171 0.00000 350 9.2229 0.00000 351 9.2286 0.00000 352 9.2871 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1113 2.00000 2 -28.1113 2.00000 3 -27.6107 2.00000 4 -27.6105 2.00000 5 -27.5532 2.00000 6 -27.5531 2.00000 7 -27.5466 2.00000 8 -27.5465 2.00000 9 -23.5667 2.00000 10 -23.5598 2.00000 11 -23.4948 2.00000 12 -23.4878 2.00000 13 -23.0531 2.00000 14 -23.0458 2.00000 15 -22.9936 2.00000 16 -22.9915 2.00000 17 -19.9379 2.00000 18 -19.9136 2.00000 19 -19.8544 2.00000 20 -19.8493 2.00000 21 -19.8010 2.00000 22 -19.7919 2.00000 23 -19.7561 2.00000 24 -19.7377 2.00000 25 -19.6747 2.00000 26 -19.6609 2.00000 27 -19.6436 2.00000 28 -19.6373 2.00000 29 -19.6283 2.00000 30 -19.6265 2.00000 31 -19.5875 2.00000 32 -19.5747 2.00000 33 -19.5530 2.00000 34 -19.5519 2.00000 35 -19.5512 2.00000 36 -19.4834 2.00000 37 -19.3615 2.00000 38 -19.3505 2.00000 39 -19.3296 2.00000 40 -19.3139 2.00000 41 -19.3084 2.00000 42 -19.2992 2.00000 43 -19.2491 2.00000 44 -19.2450 2.00000 45 -19.2410 2.00000 46 -19.2253 2.00000 47 -19.2021 2.00000 48 -19.1747 2.00000 49 -19.1528 2.00000 50 -19.1479 2.00000 51 -18.9122 2.00000 52 -18.8713 2.00000 53 -18.8483 2.00000 54 -18.8308 2.00000 55 -18.8224 2.00000 56 -18.8062 2.00000 57 -18.7826 2.00000 58 -18.7811 2.00000 59 -18.7354 2.00000 60 -18.7250 2.00000 61 -18.6841 2.00000 62 -18.6690 2.00000 63 -13.4879 2.00000 64 -13.4856 2.00000 65 -13.1031 2.00000 66 -13.0998 2.00000 67 -12.9071 2.00000 68 -12.9047 2.00000 69 -12.7665 2.00000 70 -12.7620 2.00000 71 -11.6324 2.00000 72 -11.6316 2.00000 73 -11.6116 2.00000 74 -11.6082 2.00000 75 -11.5755 2.00000 76 -11.5752 2.00000 77 -11.1707 2.00000 78 -11.1636 2.00000 79 -11.1481 2.00000 80 -11.1399 2.00000 81 -11.1268 2.00000 82 -11.1262 2.00000 83 -11.1189 2.00000 84 -11.1104 2.00000 85 -11.0985 2.00000 86 -11.0917 2.00000 87 -11.0749 2.00000 88 -11.0717 2.00000 89 -11.0478 2.00000 90 -11.0478 2.00000 91 -11.0452 2.00000 92 -11.0431 2.00000 93 -11.0341 2.00000 94 -11.0327 2.00000 95 -9.5645 2.00000 96 -9.3804 2.00000 97 -9.3315 2.00000 98 -9.1529 2.00000 99 -8.9870 2.00000 100 -8.8128 2.00000 101 -8.8046 2.00000 102 -8.6421 2.00000 103 -8.0247 2.00000 104 -7.9689 2.00000 105 -7.8136 2.00000 106 -7.8122 2.00000 107 -7.7580 2.00000 108 -7.7217 2.00000 109 -7.6871 2.00000 110 -7.6724 2.00000 111 -7.5882 2.00000 112 -7.5539 2.00000 113 -7.5356 2.00000 114 -7.4938 2.00000 115 -7.4611 2.00000 116 -7.4364 2.00000 117 -7.4235 2.00000 118 -7.3997 2.00000 119 -7.3598 2.00000 120 -7.3150 2.00000 121 -7.2839 2.00000 122 -7.2103 2.00000 123 -7.1587 2.00000 124 -7.1301 2.00000 125 -7.0471 2.00000 126 -6.9411 2.00000 127 -6.9391 2.00000 128 -6.9272 2.00000 129 -6.8386 2.00000 130 -6.7534 2.00000 131 -6.7030 2.00000 132 -6.6756 2.00000 133 -6.6559 2.00000 134 -6.5938 2.00000 135 -6.5564 2.00000 136 -6.5065 2.00000 137 -6.4225 2.00000 138 -6.3058 2.00000 139 -6.2885 2.00000 140 -6.2550 2.00000 141 -6.2441 2.00000 142 -6.1834 2.00000 143 -6.1355 2.00000 144 -6.0746 2.00000 145 -5.9251 2.00000 146 -5.8673 2.00000 147 -5.7151 2.00000 148 -5.6924 2.00000 149 -5.4153 2.00000 150 -5.3253 2.00000 151 -5.2660 2.00000 152 -5.2022 2.00000 153 -5.0498 2.00000 154 -4.9990 2.00000 155 -4.8957 2.00000 156 -4.7785 2.00000 157 -4.7393 2.00000 158 -4.7218 2.00000 159 -4.7029 2.00000 160 -4.6925 2.00000 161 -4.6137 2.00000 162 -4.5783 2.00000 163 -4.5415 2.00000 164 -4.4567 2.00000 165 -4.3210 2.00000 166 -4.3031 2.00000 167 -4.2462 2.00000 168 -4.2009 2.00000 169 -3.9042 2.00000 170 -3.8596 2.00000 171 -3.8217 2.00000 172 -3.7601 2.00000 173 -3.6826 2.00000 174 -3.6706 2.00000 175 -3.5509 2.00000 176 -3.5464 2.00000 177 -3.4267 2.00000 178 -3.4040 2.00000 179 -3.3352 2.00000 180 -3.3081 2.00000 181 -3.3041 2.00000 182 -3.2964 2.00000 183 -3.2713 2.00000 184 -3.2345 2.00000 185 -3.2138 2.00000 186 -3.1807 2.00000 187 -3.1526 2.00000 188 -3.1386 2.00000 189 -3.1241 2.00000 190 -3.1225 2.00000 191 -3.0785 2.00000 192 -3.0716 2.00000 193 -3.0572 2.00000 194 -3.0112 2.00000 195 -2.8912 2.00000 196 -2.8830 2.00000 197 -2.8327 2.00000 198 -2.7909 2.00000 199 -2.7849 2.00000 200 -2.7706 2.00000 201 -2.7334 2.00000 202 -2.7284 2.00000 203 -2.5923 2.00000 204 -2.5776 2.00000 205 -2.5607 2.00000 206 -2.5515 2.00000 207 -2.4738 2.00000 208 -2.4733 2.00000 209 -2.3880 2.00000 210 -2.3059 2.00000 211 -2.3004 2.00000 212 -2.2677 2.00000 213 -2.2568 2.00000 214 -2.2566 2.00000 215 -2.2484 2.00000 216 -2.2075 2.00000 217 -2.1611 2.00000 218 -2.1296 2.00000 219 -2.0099 2.00000 220 -1.9453 2.00000 221 -1.8802 2.00000 222 -1.8506 2.00000 223 -1.8415 2.00000 224 -1.8343 2.00000 225 -1.7811 2.00000 226 -1.7514 2.00000 227 -1.7398 2.00000 228 -1.7355 2.00000 229 -1.6297 2.00000 230 -1.6067 2.00000 231 -1.5967 2.00000 232 -1.5907 2.00000 233 -1.5400 2.00000 234 -1.5080 2.00000 235 -1.4422 2.00000 236 -1.4355 2.00000 237 -1.4179 2.00000 238 -1.3810 2.00000 239 -1.3792 2.00000 240 -1.3346 2.00000 241 -1.3275 2.00000 242 -1.3235 2.00000 243 -1.3165 2.00000 244 -1.2937 2.00000 245 -1.2477 2.00000 246 -1.2433 2.00000 247 -1.2209 2.00000 248 -1.1711 2.00000 249 -1.1482 2.00000 250 -1.1305 2.00000 251 -1.0822 2.00000 252 -1.0741 2.00000 253 -1.0704 2.00000 254 -1.0502 2.00000 255 -1.0137 2.00000 256 -0.9952 2.00000 257 -0.9813 2.00000 258 -0.9684 2.00000 259 -0.9642 2.00000 260 -0.9513 2.00000 261 -0.9459 2.00000 262 -0.9256 2.00000 263 -0.9076 2.00000 264 -0.8968 2.00000 265 -0.8208 2.00000 266 -0.7898 2.00000 267 -0.7839 2.00000 268 -0.7275 2.00000 269 -0.7073 2.00000 270 -0.6886 2.00000 271 -0.6639 2.00000 272 -0.6433 2.00000 273 -0.6365 2.00000 274 -0.6182 2.00000 275 -0.5782 2.00000 276 -0.5561 2.00000 277 -0.5110 2.00000 278 -0.4426 2.00000 279 -0.3712 2.00000 280 -0.3275 2.00000 281 5.5004 0.00000 282 5.6825 0.00000 283 5.8897 0.00000 284 5.8932 0.00000 285 6.1334 0.00000 286 6.1932 0.00000 287 6.3905 0.00000 288 6.7796 0.00000 289 6.9527 0.00000 290 6.9544 0.00000 291 7.1492 0.00000 292 7.1808 0.00000 293 7.2037 0.00000 294 7.2116 0.00000 295 7.3310 0.00000 296 7.3498 0.00000 297 7.4257 0.00000 298 7.4523 0.00000 299 7.5691 0.00000 300 7.5905 0.00000 301 7.6546 0.00000 302 7.6683 0.00000 303 7.7142 0.00000 304 7.7485 0.00000 305 7.7780 0.00000 306 7.8138 0.00000 307 7.8677 0.00000 308 7.8776 0.00000 309 7.8938 0.00000 310 7.9431 0.00000 311 7.9655 0.00000 312 8.0131 0.00000 313 8.0269 0.00000 314 8.0816 0.00000 315 8.1106 0.00000 316 8.1279 0.00000 317 8.1355 0.00000 318 8.1826 0.00000 319 8.1956 0.00000 320 8.2606 0.00000 321 8.2702 0.00000 322 8.3007 0.00000 323 8.3180 0.00000 324 8.3891 0.00000 325 8.4037 0.00000 326 8.4273 0.00000 327 8.5052 0.00000 328 8.5198 0.00000 329 8.5580 0.00000 330 8.6645 0.00000 331 8.6791 0.00000 332 8.6813 0.00000 333 8.7018 0.00000 334 8.7367 0.00000 335 8.7416 0.00000 336 8.8085 0.00000 337 8.8304 0.00000 338 8.8505 0.00000 339 8.8744 0.00000 340 8.9409 0.00000 341 8.9578 0.00000 342 8.9699 0.00000 343 8.9780 0.00000 344 9.0499 0.00000 345 9.0590 0.00000 346 9.0889 0.00000 347 9.1262 0.00000 348 9.1826 0.00000 349 9.2185 0.00000 350 9.2225 0.00000 351 9.2402 0.00000 352 9.2522 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.123 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.123 -2.142 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.759 0.000 -0.000 -16.512 0.000 -0.000 -0.001 -0.002 0.000 -16.760 0.001 0.000 -16.513 0.001 -0.001 -0.002 -0.000 0.001 -16.761 -0.000 0.001 -16.514 -0.000 -0.000 -16.512 0.000 -0.000 -16.262 0.000 -0.000 -0.001 -0.001 0.000 -16.513 0.001 0.000 -16.263 0.001 -0.001 -0.002 -0.000 0.001 -16.514 -0.000 0.001 -16.264 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.020 -0.029 0.000 0.020 0.030 0.000 0.000 0.000 -0.001 0.001 -0.007 0.216 0.000 0.091 0.033 0.000 -0.078 -0.016 0.000 0.000 0.003 0.000 -0.001 0.000 0.000 3.327 0.000 0.000 -1.301 0.000 0.000 0.032 0.014 0.000 0.000 0.000 -0.020 0.091 0.000 3.307 0.027 0.000 -1.297 -0.017 0.000 0.000 0.035 -0.016 -0.010 -0.029 0.033 0.000 0.027 3.182 0.000 -0.017 -1.182 0.000 0.000 -0.023 -0.013 -0.001 0.000 0.000 -1.301 0.000 0.000 1.286 0.000 0.000 -0.024 -0.012 0.000 0.000 0.000 0.020 -0.078 0.000 -1.297 -0.017 0.000 1.297 0.007 0.000 0.000 -0.028 0.016 0.009 0.030 -0.016 0.000 -0.017 -1.182 0.000 0.007 1.192 0.000 0.000 0.018 0.012 0.003 0.000 0.000 0.032 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.014 0.000 0.000 -0.012 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.016 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.010 -0.001 0.000 0.009 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985965 Edisp (eV): -12.58663 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.53580 1156.53580 1156.53580 Ewald -5222.34276 -8173.01471 -7477.04967 -0.00000 0.00000 437.47223 Hartree 5998.04455 3914.98502 4281.04193 -0.00002 -0.00003 298.58132 E(xc) -2509.85595 -2513.80441 -2512.04001 0.00014 0.00002 1.20530 Local -9060.77181 -4207.23835 -5126.04180 0.00174 0.00006 -709.49570 n-local -688.36730 -695.82319 -691.18243 -0.01517 0.00069 -1.04877 augment 157.48958 168.66346 158.17744 -0.00119 0.00010 -1.11700 Kinetic 10182.99561 10364.24859 10224.73868 0.06223 -0.00040 -25.93114 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.85708 -14.44836 -13.69618 -0.00000 0.00000 0.39341 ------------------------------------------------------------------------------------- Total -0.12935 0.10385 0.48376 0.00000 0.00000 0.05965 in kB -0.13881 0.11144 0.51913 0.00000 0.00000 0.06401 external pressure = 0.16 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.02 direct lattice vectors reciprocal lattice vectors 19.680801933 0.000000000 -0.084673608 0.050830588 -0.062342268 0.004567434 9.840400967 8.020240806 -0.042336804 0.000000000 0.124684536 0.000000000 -0.850258441 0.000000000 9.462454325 0.000454851 0.000000000 0.105721698 length of vectors 19.680984080 12.694862984 9.500577944 0.080567788 0.124684536 0.105722677 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.837E-06 0.558E+02 0.130E+03 0.244E-10 -.564E+02 0.690E+00 0.000E+00 0.548E+00 -.114E-02 -.178E-06 0.107E-03 0.131E+03 -.837E-06 -.558E+02 -.130E+03 -.215E-10 0.564E+02 -.690E+00 0.000E+00 -.548E+00 0.114E-02 0.178E-06 -.107E-03 -.135E+03 -.205E-05 0.523E+02 0.133E+03 -.177E-11 -.529E+02 0.111E+01 0.000E+00 0.518E+00 -.184E-03 0.806E-07 -.173E-02 0.135E+03 0.205E-05 -.523E+02 -.133E+03 -.338E-11 0.529E+02 -.111E+01 0.000E+00 -.518E+00 0.184E-03 -.806E-07 0.173E-02 -.332E+02 -.761E+02 -.649E+02 0.328E+02 0.755E+02 0.656E+02 0.435E+00 0.603E+00 -.573E+00 -.210E-02 0.188E-03 -.184E-02 0.332E+02 -.761E+02 0.649E+02 -.328E+02 0.755E+02 -.656E+02 -.435E+00 0.603E+00 0.573E+00 0.210E-02 0.188E-03 0.184E-02 0.332E+02 0.761E+02 0.649E+02 -.328E+02 -.755E+02 -.656E+02 -.435E+00 -.603E+00 0.573E+00 0.210E-02 -.188E-03 0.184E-02 -.332E+02 0.761E+02 -.649E+02 0.328E+02 -.755E+02 0.656E+02 0.435E+00 -.603E+00 -.573E+00 -.210E-02 -.188E-03 -.184E-02 -.778E-12 0.355E-13 -.200E-11 -.249E-12 0.509E-12 -.264E-12 -.107E-27 0.000E+00 0.101E-27 -.138E-11 0.406E-12 -.102E-11 0.176E-13 0.141E-12 0.393E-13 -.168E-12 -.541E-12 0.202E-12 -.511E-27 0.000E+00 0.000E+00 -.139E-11 -.330E-12 0.817E-12 -.536E-13 -.524E-13 -.245E-13 0.837E-12 0.444E-12 0.148E-11 0.126E-28 0.000E+00 0.000E+00 0.832E-12 -.491E-12 -.411E-12 -.407E-12 -.329E-12 0.189E-11 -.972E-13 -.739E-13 -.102E-13 -.114E-27 0.000E+00 0.000E+00 0.408E-12 0.111E-11 -.136E-11 -.187E+01 0.486E+01 0.770E+01 0.181E+01 -.478E+01 -.845E+01 0.766E-01 -.570E-01 0.725E+00 0.118E-03 0.455E-03 0.644E-04 0.187E+01 0.486E+01 -.770E+01 -.181E+01 -.478E+01 0.845E+01 -.766E-01 -.570E-01 -.725E+00 -.118E-03 0.455E-03 -.644E-04 0.187E+01 -.486E+01 -.770E+01 -.181E+01 0.478E+01 0.845E+01 -.766E-01 0.570E-01 -.725E+00 -.118E-03 -.455E-03 -.644E-04 -.187E+01 -.486E+01 0.770E+01 0.181E+01 0.478E+01 -.845E+01 0.766E-01 0.570E-01 0.725E+00 0.118E-03 -.455E-03 0.644E-04 -.644E+02 -.508E+01 -.635E+00 0.635E+02 0.358E+01 0.198E+01 0.908E+00 0.151E+01 -.137E+01 -.203E-02 0.554E-03 0.499E-03 0.644E+02 -.508E+01 0.635E+00 -.635E+02 0.358E+01 -.198E+01 -.908E+00 0.151E+01 0.137E+01 0.203E-02 0.554E-03 -.499E-03 0.644E+02 0.508E+01 0.635E+00 -.635E+02 -.358E+01 -.198E+01 -.908E+00 -.151E+01 0.137E+01 0.203E-02 -.554E-03 -.499E-03 -.644E+02 0.508E+01 -.635E+00 0.635E+02 -.358E+01 0.198E+01 0.908E+00 -.151E+01 -.137E+01 -.203E-02 -.554E-03 0.499E-03 0.391E+02 0.498E+01 0.716E+01 -.412E+02 -.484E+01 -.645E+01 0.208E+01 -.145E+00 -.728E+00 0.225E-02 0.147E-02 -.932E-03 -.391E+02 0.498E+01 -.716E+01 0.412E+02 -.484E+01 0.645E+01 -.208E+01 -.145E+00 0.728E+00 -.225E-02 0.147E-02 0.932E-03 -.391E+02 -.498E+01 -.716E+01 0.412E+02 0.484E+01 0.645E+01 -.208E+01 0.145E+00 0.728E+00 -.225E-02 -.147E-02 0.932E-03 0.391E+02 -.498E+01 0.716E+01 -.412E+02 0.484E+01 -.645E+01 0.208E+01 0.145E+00 -.728E+00 0.225E-02 -.147E-02 -.932E-03 0.280E+02 -.536E-05 -.587E+02 -.285E+02 -.804E-11 0.589E+02 0.487E+00 -.542E-19 -.274E+00 -.928E-03 0.167E-06 0.232E-02 -.280E+02 0.536E-05 0.587E+02 0.285E+02 0.282E-11 -.589E+02 -.487E+00 0.542E-19 0.274E+00 0.928E-03 -.167E-06 -.232E-02 0.167E+02 -.517E-07 0.823E+02 -.169E+02 -.331E-11 -.829E+02 0.185E+00 0.000E+00 0.616E+00 -.480E-02 0.300E-06 0.339E-03 -.167E+02 0.517E-07 -.823E+02 0.169E+02 0.162E-11 0.829E+02 -.185E+00 0.000E+00 -.616E+00 0.480E-02 -.300E-06 -.339E-03 0.227E+02 -.840E+02 0.310E+02 -.229E+02 0.842E+02 -.315E+02 0.236E+00 -.155E+00 0.387E+00 0.277E-03 0.107E-02 0.538E-03 -.227E+02 -.840E+02 -.310E+02 0.229E+02 0.842E+02 0.315E+02 -.236E+00 -.155E+00 -.387E+00 -.277E-03 0.107E-02 -.538E-03 -.227E+02 0.840E+02 -.310E+02 0.229E+02 -.842E+02 0.315E+02 -.236E+00 0.155E+00 -.387E+00 -.277E-03 -.107E-02 -.538E-03 0.227E+02 0.840E+02 0.310E+02 -.229E+02 -.842E+02 -.315E+02 0.236E+00 0.155E+00 0.387E+00 0.277E-03 -.107E-02 0.538E-03 0.322E+02 -.207E+03 0.101E+03 -.425E+02 0.242E+03 -.120E+03 0.103E+02 -.350E+02 0.197E+02 -.353E-03 -.150E-02 0.234E-02 -.322E+02 -.207E+03 -.101E+03 0.425E+02 0.242E+03 0.120E+03 -.103E+02 -.350E+02 -.197E+02 0.354E-03 -.150E-02 -.234E-02 -.322E+02 0.207E+03 -.101E+03 0.425E+02 -.242E+03 0.120E+03 -.103E+02 0.350E+02 -.197E+02 0.353E-03 0.150E-02 -.234E-02 0.322E+02 0.207E+03 0.101E+03 -.425E+02 -.242E+03 -.120E+03 0.103E+02 0.350E+02 0.197E+02 -.354E-03 0.150E-02 0.234E-02 -.407E+01 0.219E+03 0.125E+03 -.552E+01 -.253E+03 -.148E+03 0.963E+01 0.346E+02 0.224E+02 -.174E-02 -.666E-03 -.568E-04 0.407E+01 0.219E+03 -.125E+03 0.552E+01 -.253E+03 0.148E+03 -.963E+01 0.346E+02 -.224E+02 0.174E-02 -.666E-03 0.567E-04 0.407E+01 -.219E+03 -.125E+03 0.552E+01 0.253E+03 0.148E+03 -.963E+01 -.346E+02 -.224E+02 0.174E-02 0.666E-03 0.568E-04 -.407E+01 -.219E+03 0.125E+03 -.552E+01 0.253E+03 -.148E+03 0.963E+01 -.346E+02 0.224E+02 -.174E-02 0.666E-03 -.567E-04 0.282E+02 -.656E+01 -.249E+03 -.426E+02 0.665E+01 0.292E+03 0.145E+02 -.109E+00 -.421E+02 -.139E-02 0.564E-03 0.332E-03 -.282E+02 -.656E+01 0.249E+03 0.426E+02 0.665E+01 -.292E+03 -.145E+02 -.109E+00 0.421E+02 0.139E-02 0.564E-03 -.332E-03 -.282E+02 0.656E+01 0.249E+03 0.426E+02 -.665E+01 -.292E+03 -.145E+02 0.109E+00 0.421E+02 0.139E-02 -.564E-03 -.332E-03 0.282E+02 0.656E+01 -.249E+03 -.426E+02 -.665E+01 0.292E+03 0.145E+02 0.109E+00 -.421E+02 -.139E-02 -.564E-03 0.332E-03 -.197E+02 -.204E+03 0.112E+03 0.118E+02 0.238E+03 -.130E+03 0.800E+01 -.339E+02 0.181E+02 -.231E-02 0.290E-02 -.104E-02 0.197E+02 -.204E+03 -.112E+03 -.118E+02 0.238E+03 0.130E+03 -.800E+01 -.339E+02 -.181E+02 0.231E-02 0.290E-02 0.104E-02 0.197E+02 0.204E+03 -.112E+03 -.118E+02 -.238E+03 0.130E+03 -.800E+01 0.339E+02 -.181E+02 0.231E-02 -.290E-02 0.104E-02 -.197E+02 0.204E+03 0.112E+03 0.118E+02 -.238E+03 -.130E+03 0.800E+01 0.339E+02 0.181E+02 -.231E-02 -.290E-02 -.104E-02 0.253E+02 0.198E+03 0.109E+03 -.364E+02 -.232E+03 -.127E+03 0.112E+02 0.342E+02 0.182E+02 0.288E-03 0.332E-02 0.757E-03 -.253E+02 0.198E+03 -.109E+03 0.364E+02 -.232E+03 0.127E+03 -.112E+02 0.342E+02 -.182E+02 -.288E-03 0.332E-02 -.757E-03 -.253E+02 -.198E+03 -.109E+03 0.364E+02 0.232E+03 0.127E+03 -.112E+02 -.342E+02 -.182E+02 -.288E-03 -.332E-02 -.757E-03 0.253E+02 -.198E+03 0.109E+03 -.364E+02 0.232E+03 -.127E+03 0.112E+02 -.342E+02 0.182E+02 0.288E-03 -.332E-02 0.757E-03 0.383E+02 0.177E+01 -.213E+03 -.496E+02 0.250E+00 0.251E+03 0.113E+02 -.202E+01 -.379E+02 -.427E-03 0.456E-03 -.136E-02 -.383E+02 0.177E+01 0.213E+03 0.496E+02 0.250E+00 -.251E+03 -.113E+02 -.202E+01 0.379E+02 0.427E-03 0.456E-03 0.136E-02 -.383E+02 -.177E+01 0.213E+03 0.496E+02 -.250E+00 -.251E+03 -.113E+02 0.202E+01 0.379E+02 0.427E-03 -.456E-03 0.136E-02 0.383E+02 -.177E+01 -.213E+03 -.496E+02 -.250E+00 0.251E+03 0.113E+02 0.202E+01 -.379E+02 -.427E-03 -.456E-03 -.136E-02 -.251E+03 -.475E+02 -.806E+01 0.292E+03 0.535E+02 0.112E+02 -.408E+02 -.598E+01 -.320E+01 0.638E-03 -.297E-03 -.112E-03 0.251E+03 -.475E+02 0.806E+01 -.292E+03 0.535E+02 -.112E+02 0.408E+02 -.598E+01 0.320E+01 -.638E-03 -.297E-03 0.112E-03 0.251E+03 0.475E+02 0.806E+01 -.292E+03 -.535E+02 -.112E+02 0.408E+02 0.598E+01 0.320E+01 -.638E-03 0.297E-03 0.112E-03 -.251E+03 0.475E+02 -.806E+01 0.292E+03 -.535E+02 0.112E+02 -.408E+02 0.598E+01 -.320E+01 0.638E-03 0.297E-03 -.112E-03 -.266E+03 0.181E+02 0.319E+01 0.312E+03 -.188E+02 -.272E+01 -.467E+02 0.737E+00 -.502E+00 -.309E-02 0.631E-03 0.544E-03 0.266E+03 0.181E+02 -.319E+01 -.312E+03 -.188E+02 0.272E+01 0.467E+02 0.737E+00 0.502E+00 0.309E-02 0.631E-03 -.544E-03 0.266E+03 -.181E+02 -.319E+01 -.312E+03 0.188E+02 0.272E+01 0.467E+02 -.737E+00 0.502E+00 0.309E-02 -.631E-03 -.544E-03 -.266E+03 -.181E+02 0.319E+01 0.312E+03 0.188E+02 -.272E+01 -.467E+02 -.737E+00 -.502E+00 -.309E-02 -.631E-03 0.544E-03 0.216E+01 -.865E-05 -.115E+03 -.136E+02 -.170E-11 0.810E+02 0.115E+02 0.000E+00 0.345E+02 -.462E-02 0.137E-06 0.232E-02 -.216E+01 0.865E-05 0.115E+03 0.136E+02 -.124E-11 -.810E+02 -.115E+02 0.000E+00 -.345E+02 0.462E-02 -.137E-06 -.232E-02 0.398E+01 0.692E-05 -.119E+03 -.101E+02 -.634E-11 0.861E+02 0.616E+01 0.000E+00 0.326E+02 -.733E-04 0.601E-07 -.876E-03 -.398E+01 -.692E-05 0.119E+03 0.101E+02 0.109E-10 -.861E+02 -.616E+01 0.000E+00 -.326E+02 0.733E-04 -.601E-07 0.876E-03 0.208E+02 0.564E+02 0.838E+00 -.236E+02 -.244E+02 -.121E+02 0.278E+01 -.320E+02 0.113E+02 -.267E-03 -.251E-03 -.186E-03 -.208E+02 0.564E+02 -.838E+00 0.236E+02 -.244E+02 0.121E+02 -.278E+01 -.320E+02 -.113E+02 0.267E-03 -.251E-03 0.186E-03 -.208E+02 -.564E+02 -.838E+00 0.236E+02 0.244E+02 0.121E+02 -.278E+01 0.320E+02 -.113E+02 0.267E-03 0.251E-03 0.186E-03 0.208E+02 -.564E+02 0.838E+00 -.236E+02 0.244E+02 -.121E+02 0.278E+01 0.320E+02 0.113E+02 -.267E-03 0.251E-03 -.186E-03 0.159E+02 -.106E+03 0.159E+03 -.503E+02 0.982E+02 -.178E+03 0.344E+02 0.758E+01 0.193E+02 -.276E-02 0.249E-05 0.418E-03 -.159E+02 -.106E+03 -.159E+03 0.503E+02 0.982E+02 0.178E+03 -.344E+02 0.758E+01 -.193E+02 0.276E-02 0.277E-05 -.418E-03 -.159E+02 0.106E+03 -.159E+03 0.503E+02 -.982E+02 0.178E+03 -.344E+02 -.758E+01 -.193E+02 0.276E-02 -.249E-05 -.418E-03 0.159E+02 0.106E+03 0.159E+03 -.503E+02 -.982E+02 -.178E+03 0.344E+02 -.758E+01 0.193E+02 -.276E-02 -.277E-05 0.418E-03 0.222E+02 0.146E+03 0.236E+02 -.557E+02 -.138E+03 -.101E+02 0.336E+02 -.805E+01 -.136E+02 0.258E-02 -.200E-03 -.281E-02 -.222E+02 0.146E+03 -.236E+02 0.557E+02 -.138E+03 0.101E+02 -.336E+02 -.805E+01 0.136E+02 -.258E-02 -.200E-03 0.281E-02 -.222E+02 -.146E+03 -.236E+02 0.557E+02 0.138E+03 0.101E+02 -.336E+02 0.805E+01 0.136E+02 -.258E-02 0.200E-03 0.281E-02 0.222E+02 -.146E+03 0.236E+02 -.557E+02 0.138E+03 -.101E+02 0.336E+02 0.805E+01 -.136E+02 0.258E-02 0.200E-03 -.281E-02 -.188E+02 0.370E+02 -.285E+02 0.396E+02 -.150E+02 0.409E+02 -.208E+02 -.220E+02 -.124E+02 -.119E-03 -.695E-03 0.196E-02 0.188E+02 0.370E+02 0.285E+02 -.396E+02 -.150E+02 -.409E+02 0.208E+02 -.220E+02 0.124E+02 0.119E-03 -.695E-03 -.196E-02 0.188E+02 -.370E+02 0.285E+02 -.396E+02 0.150E+02 -.409E+02 0.208E+02 0.220E+02 0.124E+02 0.119E-03 0.695E-03 -.196E-02 -.188E+02 -.370E+02 -.285E+02 0.396E+02 0.150E+02 0.409E+02 -.208E+02 0.220E+02 -.124E+02 -.119E-03 0.695E-03 0.196E-02 0.296E+02 0.159E-04 -.521E+02 -.582E+02 0.253E-11 0.293E+02 0.286E+02 0.000E+00 0.228E+02 -.260E-02 -.671E-07 0.646E-03 -.296E+02 -.159E-04 0.521E+02 0.582E+02 0.272E-11 -.293E+02 -.286E+02 0.000E+00 -.228E+02 0.260E-02 0.671E-07 -.646E-03 -.694E+02 -.372E-05 -.420E+02 0.772E+02 -.290E-12 0.441E+02 -.779E+01 0.169E-20 -.203E+01 -.287E-03 0.416E-08 0.244E-03 0.694E+02 0.372E-05 0.420E+02 -.772E+02 -.261E-12 -.441E+02 0.779E+01 -.169E-20 0.203E+01 0.287E-03 -.416E-08 -.244E-03 0.387E+02 -.208E-05 -.865E+02 -.434E+02 -.317E-12 0.936E+02 0.470E+01 0.000E+00 -.706E+01 -.917E-04 0.345E-08 0.808E-04 -.387E+02 0.208E-05 0.865E+02 0.434E+02 -.129E-12 -.936E+02 -.470E+01 0.000E+00 0.706E+01 0.917E-04 -.345E-08 -.808E-04 -.552E+02 0.611E-05 -.379E+02 0.622E+02 -.178E-12 0.405E+02 -.698E+01 0.000E+00 -.248E+01 -.135E-03 0.124E-07 -.136E-03 0.552E+02 -.611E-05 0.379E+02 -.622E+02 0.123E-11 -.405E+02 0.698E+01 0.000E+00 0.248E+01 0.135E-03 -.124E-07 0.136E-03 0.457E+02 -.126E-06 -.927E+02 -.506E+02 -.177E-11 0.996E+02 0.491E+01 0.000E+00 -.686E+01 -.101E-03 0.330E-08 -.151E-04 -.457E+02 0.126E-06 0.927E+02 0.506E+02 0.255E-11 -.996E+02 -.491E+01 0.000E+00 0.686E+01 0.101E-03 -.330E-08 0.151E-04 -.356E+02 0.276E+02 -.487E+02 0.399E+02 -.295E+02 0.539E+02 -.432E+01 0.190E+01 -.514E+01 0.182E-04 -.808E-04 -.108E-03 0.356E+02 0.276E+02 0.487E+02 -.399E+02 -.295E+02 -.539E+02 0.432E+01 0.190E+01 0.514E+01 -.182E-04 -.808E-04 0.108E-03 0.356E+02 -.276E+02 0.487E+02 -.399E+02 0.295E+02 -.539E+02 0.432E+01 -.190E+01 0.514E+01 -.182E-04 0.808E-04 0.108E-03 -.356E+02 -.276E+02 -.487E+02 0.399E+02 0.295E+02 0.539E+02 -.432E+01 -.190E+01 -.514E+01 0.182E-04 0.808E-04 -.108E-03 0.428E+02 0.663E+02 0.175E+02 -.474E+02 -.725E+02 -.190E+02 0.456E+01 0.611E+01 0.159E+01 -.212E-03 -.919E-04 -.774E-04 -.428E+02 0.663E+02 -.175E+02 0.474E+02 -.725E+02 0.190E+02 -.456E+01 0.611E+01 -.159E+01 0.212E-03 -.920E-04 0.774E-04 -.428E+02 -.663E+02 -.175E+02 0.474E+02 0.725E+02 0.190E+02 -.456E+01 -.611E+01 -.159E+01 0.212E-03 0.919E-04 0.774E-04 0.428E+02 -.663E+02 0.175E+02 -.474E+02 0.725E+02 -.190E+02 0.456E+01 -.611E+01 0.159E+01 -.212E-03 0.920E-04 -.774E-04 -.631E+02 -.196E+02 0.449E+02 0.701E+02 0.194E+02 -.483E+02 -.701E+01 0.217E+00 0.336E+01 -.801E-03 -.216E-04 0.220E-03 0.631E+02 -.196E+02 -.449E+02 -.701E+02 0.194E+02 0.483E+02 0.701E+01 0.217E+00 -.336E+01 0.801E-03 -.215E-04 -.220E-03 0.631E+02 0.196E+02 -.449E+02 -.701E+02 -.194E+02 0.483E+02 0.701E+01 -.217E+00 -.336E+01 0.801E-03 0.216E-04 -.220E-03 -.631E+02 0.196E+02 0.449E+02 0.701E+02 -.194E+02 -.483E+02 -.701E+01 -.217E+00 0.336E+01 -.801E-03 0.215E-04 0.220E-03 -.171E+02 -.459E+02 -.234E+02 0.182E+02 0.496E+02 0.303E+02 -.104E+01 -.363E+01 -.693E+01 -.382E-03 -.160E-03 -.196E-03 0.171E+02 -.459E+02 0.234E+02 -.182E+02 0.496E+02 -.303E+02 0.104E+01 -.363E+01 0.693E+01 0.382E-03 -.160E-03 0.196E-03 0.171E+02 0.459E+02 0.234E+02 -.182E+02 -.496E+02 -.303E+02 0.104E+01 0.363E+01 0.693E+01 0.382E-03 0.160E-03 0.196E-03 -.171E+02 0.459E+02 -.234E+02 0.182E+02 -.496E+02 0.303E+02 -.104E+01 0.363E+01 -.693E+01 -.382E-03 0.160E-03 -.196E-03 -.334E+02 0.155E+02 0.588E+02 0.365E+02 -.129E+02 -.657E+02 -.313E+01 -.264E+01 0.697E+01 0.262E-03 0.110E-03 -.420E-03 0.334E+02 0.155E+02 -.588E+02 -.365E+02 -.129E+02 0.657E+02 0.313E+01 -.264E+01 -.697E+01 -.262E-03 0.110E-03 0.420E-03 0.334E+02 -.155E+02 -.588E+02 -.365E+02 0.129E+02 0.657E+02 0.313E+01 0.264E+01 -.697E+01 -.262E-03 -.110E-03 0.420E-03 -.334E+02 -.155E+02 0.588E+02 0.365E+02 0.129E+02 -.657E+02 -.313E+01 0.264E+01 0.697E+01 0.262E-03 -.110E-03 -.420E-03 -.437E+02 0.672E+02 -.128E+02 0.484E+02 -.730E+02 0.157E+02 -.472E+01 0.586E+01 -.292E+01 0.376E-03 -.573E-03 -.156E-03 0.437E+02 0.672E+02 0.128E+02 -.484E+02 -.730E+02 -.157E+02 0.472E+01 0.586E+01 0.292E+01 -.376E-03 -.573E-03 0.156E-03 0.437E+02 -.672E+02 0.128E+02 -.484E+02 0.730E+02 -.157E+02 0.472E+01 -.586E+01 0.292E+01 -.376E-03 0.573E-03 0.156E-03 -.437E+02 -.672E+02 -.128E+02 0.484E+02 0.730E+02 0.157E+02 -.472E+01 -.586E+01 -.292E+01 0.376E-03 0.573E-03 -.156E-03 -.964E+00 0.805E+02 -.489E+01 0.149E+01 -.882E+02 0.454E+01 -.547E+00 0.765E+01 0.343E+00 -.629E-04 0.378E-04 0.240E-03 0.964E+00 0.805E+02 0.489E+01 -.149E+01 -.882E+02 -.454E+01 0.547E+00 0.765E+01 -.343E+00 0.629E-04 0.377E-04 -.240E-03 0.964E+00 -.805E+02 0.489E+01 -.149E+01 0.882E+02 -.454E+01 0.547E+00 -.765E+01 -.343E+00 0.629E-04 -.378E-04 -.240E-03 -.964E+00 -.805E+02 -.489E+01 0.149E+01 0.882E+02 0.454E+01 -.547E+00 -.765E+01 0.343E+00 -.629E-04 -.377E-04 0.240E-03 0.427E+02 -.107E+02 0.221E+02 -.491E+02 0.123E+02 -.260E+02 0.644E+01 -.173E+01 0.397E+01 -.315E-03 0.266E-04 0.101E-03 -.427E+02 -.107E+02 -.221E+02 0.491E+02 0.123E+02 0.260E+02 -.644E+01 -.173E+01 -.397E+01 0.315E-03 0.266E-04 -.101E-03 -.427E+02 0.107E+02 -.221E+02 0.491E+02 -.123E+02 0.260E+02 -.644E+01 0.173E+01 -.397E+01 0.315E-03 -.266E-04 -.101E-03 0.427E+02 0.107E+02 0.221E+02 -.491E+02 -.123E+02 -.260E+02 0.644E+01 0.173E+01 0.397E+01 -.315E-03 -.266E-04 0.101E-03 -.593E+02 0.503E-05 0.176E+02 0.662E+02 0.746E-12 -.203E+02 -.695E+01 0.000E+00 0.261E+01 -.233E-03 0.316E-08 -.104E-03 0.593E+02 -.503E-05 -.176E+02 -.662E+02 -.955E-12 0.203E+02 0.695E+01 0.000E+00 -.261E+01 0.233E-03 -.316E-08 0.104E-03 0.128E+02 0.152E-05 -.802E+02 -.133E+02 -.171E-12 0.884E+02 0.388E+00 -.212E-21 -.811E+01 -.239E-03 -.603E-08 -.643E-04 -.128E+02 -.152E-05 0.802E+02 0.133E+02 0.988E-12 -.884E+02 -.388E+00 0.212E-21 0.811E+01 0.239E-03 0.603E-08 0.643E-04 ----------------------------------------------------------------------------------------------- -.606E-10 -.442E-10 0.122E-09 -.107E-13 -.475E-12 -.639E-12 0.187E-13 0.220E-13 -.320E-13 -.306E-10 0.188E-11 -.255E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35257 0.00000 3.85974 -0.005126 -0.000000 -0.001833 5.47797 0.00000 5.51804 0.005126 -0.000000 0.001833 2.97068 0.00000 8.96980 0.006336 -0.000000 -0.024984 15.85986 0.00000 0.40798 -0.006336 -0.000000 0.024984 22.80318 4.93117 7.86221 0.008616 -0.002694 0.003088 15.70817 4.93117 1.43090 -0.008616 -0.002694 -0.003088 5.86776 3.08907 1.47324 -0.008616 0.002694 -0.003088 12.96278 3.08907 7.90454 0.008616 0.002694 0.003088 9.41527 0.00000 4.68889 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.49507 4.01012 4.71006 0.000000 -0.000000 -0.000000 14.33547 4.01012 4.66772 -0.000000 -0.000000 -0.000000 19.47799 3.99389 2.20549 0.010758 0.000752 0.000919 19.03336 3.99389 7.08762 -0.010758 0.000752 -0.000919 9.19296 4.02635 7.12996 -0.010758 -0.000752 -0.000919 9.63759 4.02635 2.24782 0.010758 -0.000752 0.000919 21.12907 5.31016 4.81317 0.013110 -0.002432 -0.015890 17.38228 5.31016 4.47994 -0.013110 -0.002432 0.015890 7.54188 2.71008 4.52227 -0.013110 0.002432 0.015890 11.28866 2.71008 4.85551 0.013110 0.002432 -0.015890 16.89806 2.73189 9.23355 -0.043394 -0.011218 -0.016628 21.61329 2.73189 0.05955 0.043394 -0.011218 0.016628 11.77289 5.28835 0.10189 0.043394 0.011218 0.016628 7.05765 5.28835 9.27589 -0.043394 0.011218 -0.016628 3.74664 0.00000 2.73190 0.008405 -0.000000 -0.007614 15.08390 0.00000 6.64588 -0.008405 -0.000000 0.007614 2.14776 0.00000 5.97157 0.011389 -0.000000 -0.006900 16.68279 0.00000 3.40621 -0.011389 -0.000000 0.006900 23.17285 6.24742 1.14140 -0.006611 0.007696 0.002588 15.33850 6.24742 8.15171 0.006611 0.007696 -0.002588 5.49809 1.77282 8.19404 0.006611 -0.007696 -0.002588 13.33245 1.77282 1.18374 -0.006611 -0.007696 0.002588 20.28426 3.84256 8.65599 -0.013044 0.020544 -0.033732 18.22708 3.84256 0.63712 0.013044 0.020544 0.033732 8.38668 4.17768 0.67945 0.013044 -0.020544 0.033732 10.44386 4.17768 8.69833 -0.013044 -0.020544 -0.033732 20.68475 4.17390 3.96223 0.014729 0.024711 -0.005907 17.82660 4.17390 5.33087 -0.014729 0.024711 0.005907 7.98620 3.84634 5.37321 -0.014729 -0.024711 0.005907 10.84435 3.84634 4.00457 0.014729 -0.024711 -0.005907 20.56295 5.17532 6.16638 -0.001674 -0.003380 0.005728 17.94840 5.17532 3.12673 0.001674 -0.003380 -0.005728 8.10800 2.84492 3.16907 0.001674 0.003380 -0.005728 10.72255 2.84492 6.20871 -0.001674 0.003380 0.005728 20.69552 6.60377 4.18342 0.020618 -0.023592 0.005678 17.81582 6.60377 5.10968 -0.020618 -0.023592 -0.005678 7.97542 1.41647 5.15202 -0.020618 0.023592 -0.005678 10.85512 1.41647 4.22576 0.020618 0.023592 0.005678 20.25419 1.43377 8.99309 0.005780 -0.002094 -0.014731 18.25715 1.43377 0.30002 -0.005780 -0.002094 0.014731 8.41675 6.58647 0.34235 -0.005780 0.002094 0.014731 10.41379 6.58647 9.03543 0.005780 0.002094 -0.014731 21.09971 2.96482 1.44960 -0.030790 -0.003733 0.026814 17.41164 2.96482 7.84351 0.030790 -0.003733 -0.026814 7.57124 5.05542 7.88585 0.030790 0.003733 -0.026814 11.25931 5.05542 1.49193 -0.030790 0.003733 0.026814 22.61612 5.35985 4.89421 -0.036616 0.014879 -0.013191 15.89523 5.35985 4.39889 0.036616 0.014879 0.013191 6.05482 2.66039 4.44123 0.036616 -0.014879 0.013191 12.77572 2.66039 4.93655 -0.036616 -0.014879 -0.013191 3.40568 2.70222 0.15457 -0.003199 0.004751 0.004646 15.42487 2.70222 9.22321 0.003199 0.004751 -0.004646 25.26527 5.31802 9.18088 0.003199 -0.004751 -0.004646 13.24608 5.31802 0.11223 -0.003199 -0.004751 0.004646 0.59279 0.00000 1.99954 0.000061 -0.000000 0.000332 18.23775 0.00000 7.37824 -0.000061 -0.000000 -0.000332 9.96749 0.00000 6.64234 0.007595 -0.000000 0.004392 8.86305 0.00000 2.73544 -0.007595 -0.000000 -0.004392 3.63994 2.74128 6.11471 -0.014867 -0.001834 -0.005497 15.19060 2.74128 3.26307 0.014867 -0.001834 0.005497 25.03100 5.27896 3.22074 0.014867 0.001834 0.005497 13.48034 5.27896 6.07237 -0.014867 0.001834 -0.005497 20.19602 5.82610 1.56434 0.010871 -0.016637 -0.034738 18.31533 5.82610 7.72877 -0.010871 -0.016637 0.034738 8.47493 2.19414 7.77110 -0.010871 0.016637 0.034738 10.35561 2.19414 1.60668 0.010871 0.016637 -0.034738 19.81200 2.38961 6.02925 0.004955 0.005225 -0.009022 18.69935 2.38961 3.26385 -0.004955 0.005225 0.009022 8.85894 5.63063 3.30619 -0.004955 -0.005225 0.009022 9.97160 5.63063 6.07159 0.004955 -0.005225 -0.009022 3.58041 3.00548 3.19752 -0.012779 0.018325 -0.003080 15.25013 3.00548 6.18026 0.012779 0.018325 0.003080 25.09053 5.01476 6.13792 0.012779 -0.018325 0.003080 13.42081 5.01476 3.15519 -0.012779 -0.018325 -0.003080 12.31476 0.00000 7.80550 0.000447 -0.000000 0.004795 6.51579 0.00000 1.57228 -0.000447 -0.000000 -0.004795 1.53850 0.00000 2.26601 -0.022222 -0.000000 0.005941 17.29205 0.00000 7.11177 0.022222 -0.000000 -0.005941 0.06822 0.00000 2.81563 -0.023218 -0.000000 0.023546 18.76232 0.00000 6.56215 0.023218 -0.000000 -0.023546 10.90249 0.00000 6.99156 0.001902 -0.000000 0.027177 7.92805 0.00000 2.38622 -0.001902 -0.000000 -0.027177 9.40654 0.00000 7.43605 -0.001456 -0.000000 -0.000353 9.42400 0.00000 1.94173 0.001456 -0.000000 0.000353 4.25813 2.44422 6.85324 -0.001247 -0.001481 -0.008223 14.57242 2.44422 2.52454 0.001247 -0.001481 0.008223 24.41282 5.57602 2.48220 0.001247 0.001481 0.008223 14.09853 5.57602 6.81090 -0.001247 0.001481 -0.008223 3.07320 1.95512 5.92183 -0.007094 0.012768 0.002893 15.75735 1.95512 3.45595 0.007094 0.012768 -0.002893 25.59775 6.06512 3.41361 0.007094 -0.012768 -0.002893 12.91360 6.06512 5.87950 -0.007094 -0.012768 0.002893 21.09917 5.80235 1.15877 -0.024241 -0.013577 -0.009377 17.41217 5.80235 8.13434 0.024241 -0.013577 0.009377 7.57177 2.21789 8.17668 0.024241 0.013577 0.009377 11.25877 2.21789 1.20110 -0.024241 0.013577 -0.009377 20.34818 6.27646 2.42953 0.013103 0.014455 0.016081 18.16317 6.27646 6.86358 -0.013103 0.014455 -0.016081 8.32277 1.74378 6.90591 -0.013103 -0.014455 -0.016081 10.50777 1.74378 2.47187 0.013103 -0.014455 0.016081 20.21224 2.70108 5.18588 0.000681 -0.001126 0.009293 18.29911 2.70108 4.10722 -0.000681 -0.001126 -0.009293 8.45871 5.31916 4.14956 -0.000681 0.001126 -0.009293 10.37184 5.31916 5.22822 0.000681 0.001126 0.009293 20.40258 1.68284 6.37010 -0.003791 -0.012968 0.014733 18.10877 1.68284 2.92301 0.003791 -0.012968 -0.014733 8.26837 6.33740 2.96535 0.003791 0.012968 -0.014733 10.56218 6.33740 6.41243 -0.003791 0.012968 0.014733 3.64325 2.01876 3.14756 0.004862 -0.005779 0.006491 15.18729 2.01876 6.23023 -0.004862 -0.005779 -0.006491 25.02769 6.00148 6.18789 -0.004862 0.005779 -0.006491 13.48365 6.00148 3.10522 0.004862 0.005779 0.006491 22.43589 3.21352 2.60322 0.001102 -0.009812 0.007156 16.07546 3.21352 6.68989 -0.001102 -0.009812 -0.007156 6.23506 4.80672 6.73222 -0.001102 0.009812 -0.007156 12.59549 4.80672 2.64556 0.001102 0.009812 0.007156 13.25651 0.00000 7.48639 -0.009250 -0.000000 0.012882 5.57403 0.00000 1.89139 0.009250 -0.000000 -0.012882 12.29917 0.00000 8.78676 -0.010866 -0.000000 0.012844 6.53138 0.00000 0.59102 0.010866 -0.000000 -0.012844 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3057014934 eV energy without entropy= -689.3057014934 energy(sigma->0) = -689.30570149 d Force = 0.5374822E-04[-0.390E-04, 0.147E-03] d Energy = 0.6480424E-04-0.111E-04 d Force = 0.3178493E+00[ 0.318E+00, 0.318E+00] d Ewald = 0.1827020E+00 0.135E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1346206E-02 (-0.2227782E-01) number of electron 560.0000053 magnetization augmentation part 35.1296633 magnetization free energy = -0.676720422631E+03 energy without entropy= -0.676720422631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4014787E-03 (-0.4809604E-03) number of electron 560.0000053 magnetization augmentation part 35.1277000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9733 0.9733 free energy = -0.676720824110E+03 energy without entropy= -0.676720824110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2846149E-04 (-0.8797866E-05) number of electron 560.0000053 magnetization augmentation part 35.1274970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 1.0239 1.9212 free energy = -0.676720795649E+03 energy without entropy= -0.676720795649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3219720E-05 (-0.8124358E-05) number of electron 560.0000053 magnetization augmentation part 35.1274970 magnetization free energy = -0.676720792429E+03 energy without entropy= -0.676720792429E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3907 2 -35.3907 3 -34.8651 4 -34.8651 5 -34.8144 6 -34.8144 7 -34.8144 8 -34.8144 9 -38.9938 10 -38.7515 11 -38.8961 12 -38.8961 13 -38.8626 14 -38.8626 15 -38.8626 16 -38.8626 17 -95.1172 18 -95.1172 19 -95.1172 20 -95.1172 21 -94.6092 22 -94.6092 23 -94.6092 24 -94.6092 25 -93.8068 26 -93.8068 27 -93.5061 28 -93.5061 29 -93.1303 30 -93.1303 31 -93.1303 32 -93.1303 33 -74.2184 34 -74.2184 35 -74.2184 36 -74.2184 37 -74.6739 38 -74.6739 39 -74.6739 40 -74.6739 41 -74.5637 42 -74.5637 43 -74.5637 44 -74.5637 45 -74.8082 46 -74.8082 47 -74.8082 48 -74.8082 49 -74.2383 50 -74.2383 51 -74.2383 52 -74.2383 53 -74.3063 54 -74.3063 55 -74.3063 56 -74.3063 57 -74.6940 58 -74.6940 59 -74.6940 60 -74.6940 61 -73.9567 62 -73.9567 63 -73.9567 64 -73.9567 65 -74.9815 66 -74.9815 67 -74.8039 68 -74.8039 69 -75.0654 70 -75.0654 71 -75.0654 72 -75.0654 73 -74.6602 74 -74.6602 75 -74.6602 76 -74.6602 77 -75.1130 78 -75.1129 79 -75.1130 80 -75.1129 81 -74.9336 82 -74.9336 83 -74.9336 84 -74.9336 85 -75.0468 86 -75.0468 87 -38.5074 88 -38.5074 89 -38.9460 90 -38.9460 91 -37.9709 92 -37.9709 93 -38.8522 94 -38.8522 95 -38.1419 96 -38.1418 97 -38.1419 98 -38.1418 99 -38.6379 100 -38.6380 101 -38.6379 102 -38.6380 103 -38.0258 104 -38.0257 105 -38.0258 106 -38.0257 107 -38.3152 108 -38.3152 109 -38.3152 110 -38.3152 111 -38.6683 112 -38.6683 113 -38.6683 114 -38.6683 115 -38.6677 116 -38.6677 117 -38.6677 118 -38.6677 119 -38.4353 120 -38.4353 121 -38.4353 122 -38.4353 123 -38.1694 124 -38.1694 125 -38.1694 126 -38.1694 127 -38.5116 128 -38.5116 129 -38.7205 130 -38.7205 E-fermi : -0.0536 XC(G=0): -8.6421 alpha+bet : -7.8904 Fermi energy: -0.0535721097 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1121 2.00000 2 -28.1120 2.00000 3 -27.6114 2.00000 4 -27.6112 2.00000 5 -27.5539 2.00000 6 -27.5538 2.00000 7 -27.5473 2.00000 8 -27.5472 2.00000 9 -23.5695 2.00000 10 -23.5595 2.00000 11 -23.4943 2.00000 12 -23.4907 2.00000 13 -23.0510 2.00000 14 -23.0459 2.00000 15 -22.9938 2.00000 16 -22.9893 2.00000 17 -19.9302 2.00000 18 -19.9097 2.00000 19 -19.8585 2.00000 20 -19.8465 2.00000 21 -19.7958 2.00000 22 -19.7930 2.00000 23 -19.7672 2.00000 24 -19.7286 2.00000 25 -19.6756 2.00000 26 -19.6732 2.00000 27 -19.6582 2.00000 28 -19.6322 2.00000 29 -19.6231 2.00000 30 -19.6187 2.00000 31 -19.5797 2.00000 32 -19.5762 2.00000 33 -19.5584 2.00000 34 -19.5542 2.00000 35 -19.5365 2.00000 36 -19.4969 2.00000 37 -19.3673 2.00000 38 -19.3504 2.00000 39 -19.3290 2.00000 40 -19.3118 2.00000 41 -19.3108 2.00000 42 -19.3024 2.00000 43 -19.2545 2.00000 44 -19.2458 2.00000 45 -19.2366 2.00000 46 -19.2280 2.00000 47 -19.1976 2.00000 48 -19.1959 2.00000 49 -19.1489 2.00000 50 -19.1347 2.00000 51 -18.9111 2.00000 52 -18.8684 2.00000 53 -18.8462 2.00000 54 -18.8245 2.00000 55 -18.8173 2.00000 56 -18.8058 2.00000 57 -18.7787 2.00000 58 -18.7770 2.00000 59 -18.7377 2.00000 60 -18.7282 2.00000 61 -18.6865 2.00000 62 -18.6723 2.00000 63 -13.4819 2.00000 64 -13.4808 2.00000 65 -13.1145 2.00000 66 -13.1121 2.00000 67 -12.9056 2.00000 68 -12.9025 2.00000 69 -12.7652 2.00000 70 -12.7627 2.00000 71 -11.6320 2.00000 72 -11.6316 2.00000 73 -11.6115 2.00000 74 -11.6092 2.00000 75 -11.5750 2.00000 76 -11.5748 2.00000 77 -11.1707 2.00000 78 -11.1630 2.00000 79 -11.1479 2.00000 80 -11.1407 2.00000 81 -11.1278 2.00000 82 -11.1269 2.00000 83 -11.1197 2.00000 84 -11.1084 2.00000 85 -11.0981 2.00000 86 -11.0929 2.00000 87 -11.0755 2.00000 88 -11.0724 2.00000 89 -11.0491 2.00000 90 -11.0463 2.00000 91 -11.0459 2.00000 92 -11.0442 2.00000 93 -11.0347 2.00000 94 -11.0334 2.00000 95 -9.5949 2.00000 96 -9.4095 2.00000 97 -9.3568 2.00000 98 -9.1832 2.00000 99 -8.9789 2.00000 100 -8.7434 2.00000 101 -8.7382 2.00000 102 -8.6174 2.00000 103 -8.0669 2.00000 104 -7.9871 2.00000 105 -7.7836 2.00000 106 -7.7705 2.00000 107 -7.7568 2.00000 108 -7.7463 2.00000 109 -7.6766 2.00000 110 -7.6662 2.00000 111 -7.5589 2.00000 112 -7.5552 2.00000 113 -7.5059 2.00000 114 -7.4962 2.00000 115 -7.4814 2.00000 116 -7.4623 2.00000 117 -7.4209 2.00000 118 -7.4172 2.00000 119 -7.3874 2.00000 120 -7.2766 2.00000 121 -7.2710 2.00000 122 -7.2406 2.00000 123 -7.1524 2.00000 124 -7.1266 2.00000 125 -7.0648 2.00000 126 -7.0144 2.00000 127 -6.9872 2.00000 128 -6.8388 2.00000 129 -6.8381 2.00000 130 -6.7288 2.00000 131 -6.6962 2.00000 132 -6.6790 2.00000 133 -6.6701 2.00000 134 -6.6154 2.00000 135 -6.5652 2.00000 136 -6.5547 2.00000 137 -6.4151 2.00000 138 -6.3526 2.00000 139 -6.2738 2.00000 140 -6.2571 2.00000 141 -6.2353 2.00000 142 -6.1160 2.00000 143 -6.1129 2.00000 144 -6.1050 2.00000 145 -5.9008 2.00000 146 -5.8917 2.00000 147 -5.7152 2.00000 148 -5.6786 2.00000 149 -5.4372 2.00000 150 -5.3876 2.00000 151 -5.2382 2.00000 152 -5.2080 2.00000 153 -5.0212 2.00000 154 -4.9427 2.00000 155 -4.9416 2.00000 156 -4.8052 2.00000 157 -4.7968 2.00000 158 -4.7521 2.00000 159 -4.6538 2.00000 160 -4.6403 2.00000 161 -4.6136 2.00000 162 -4.5517 2.00000 163 -4.5136 2.00000 164 -4.4806 2.00000 165 -4.3501 2.00000 166 -4.3418 2.00000 167 -4.1534 2.00000 168 -4.1338 2.00000 169 -3.9083 2.00000 170 -3.7992 2.00000 171 -3.7989 2.00000 172 -3.7771 2.00000 173 -3.7026 2.00000 174 -3.6791 2.00000 175 -3.6124 2.00000 176 -3.5650 2.00000 177 -3.4924 2.00000 178 -3.4606 2.00000 179 -3.4577 2.00000 180 -3.3943 2.00000 181 -3.3331 2.00000 182 -3.2863 2.00000 183 -3.2695 2.00000 184 -3.2430 2.00000 185 -3.2312 2.00000 186 -3.2286 2.00000 187 -3.1852 2.00000 188 -3.1683 2.00000 189 -3.1010 2.00000 190 -3.0958 2.00000 191 -3.0950 2.00000 192 -3.0190 2.00000 193 -2.9476 2.00000 194 -2.9474 2.00000 195 -2.8816 2.00000 196 -2.8530 2.00000 197 -2.8370 2.00000 198 -2.8139 2.00000 199 -2.7735 2.00000 200 -2.7429 2.00000 201 -2.7364 2.00000 202 -2.7111 2.00000 203 -2.5575 2.00000 204 -2.5131 2.00000 205 -2.5122 2.00000 206 -2.4843 2.00000 207 -2.4779 2.00000 208 -2.4678 2.00000 209 -2.3745 2.00000 210 -2.3411 2.00000 211 -2.3267 2.00000 212 -2.3202 2.00000 213 -2.2775 2.00000 214 -2.2513 2.00000 215 -2.2408 2.00000 216 -2.2020 2.00000 217 -2.1578 2.00000 218 -2.1195 2.00000 219 -2.0024 2.00000 220 -1.9674 2.00000 221 -1.9367 2.00000 222 -1.9036 2.00000 223 -1.8241 2.00000 224 -1.8201 2.00000 225 -1.7957 2.00000 226 -1.7914 2.00000 227 -1.7603 2.00000 228 -1.6605 2.00000 229 -1.6500 2.00000 230 -1.6446 2.00000 231 -1.5980 2.00000 232 -1.5805 2.00000 233 -1.5564 2.00000 234 -1.5502 2.00000 235 -1.4355 2.00000 236 -1.4213 2.00000 237 -1.3896 2.00000 238 -1.3783 2.00000 239 -1.3554 2.00000 240 -1.3456 2.00000 241 -1.3194 2.00000 242 -1.3104 2.00000 243 -1.2953 2.00000 244 -1.2884 2.00000 245 -1.2479 2.00000 246 -1.2312 2.00000 247 -1.2134 2.00000 248 -1.1956 2.00000 249 -1.1632 2.00000 250 -1.1481 2.00000 251 -1.1084 2.00000 252 -1.0778 2.00000 253 -1.0723 2.00000 254 -1.0647 2.00000 255 -1.0350 2.00000 256 -0.9922 2.00000 257 -0.9810 2.00000 258 -0.9397 2.00000 259 -0.9295 2.00000 260 -0.9128 2.00000 261 -0.8981 2.00000 262 -0.8906 2.00000 263 -0.8835 2.00000 264 -0.8822 2.00000 265 -0.8511 2.00000 266 -0.8349 2.00000 267 -0.7809 2.00000 268 -0.7348 2.00000 269 -0.7048 2.00000 270 -0.6620 2.00000 271 -0.6468 2.00000 272 -0.6333 2.00000 273 -0.6180 2.00000 274 -0.6131 2.00000 275 -0.5736 2.00000 276 -0.5533 2.00000 277 -0.4693 2.00000 278 -0.4664 2.00000 279 -0.3743 2.00000 280 -0.3340 2.00000 281 4.6526 0.00000 282 5.7825 0.00000 283 5.9290 0.00000 284 6.3815 0.00000 285 6.3957 0.00000 286 6.5401 0.00000 287 6.5510 0.00000 288 6.6745 0.00000 289 6.8336 0.00000 290 6.8894 0.00000 291 7.0982 0.00000 292 7.1369 0.00000 293 7.1827 0.00000 294 7.2374 0.00000 295 7.2732 0.00000 296 7.3265 0.00000 297 7.3558 0.00000 298 7.3974 0.00000 299 7.6478 0.00000 300 7.6935 0.00000 301 7.7239 0.00000 302 7.7300 0.00000 303 7.7399 0.00000 304 7.7722 0.00000 305 7.7905 0.00000 306 7.8517 0.00000 307 7.8711 0.00000 308 7.9034 0.00000 309 7.9091 0.00000 310 7.9455 0.00000 311 7.9586 0.00000 312 7.9724 0.00000 313 7.9980 0.00000 314 8.0401 0.00000 315 8.1002 0.00000 316 8.1028 0.00000 317 8.1195 0.00000 318 8.1732 0.00000 319 8.1862 0.00000 320 8.1938 0.00000 321 8.2404 0.00000 322 8.2795 0.00000 323 8.3095 0.00000 324 8.4162 0.00000 325 8.4266 0.00000 326 8.4290 0.00000 327 8.4391 0.00000 328 8.4410 0.00000 329 8.5285 0.00000 330 8.5457 0.00000 331 8.6208 0.00000 332 8.6333 0.00000 333 8.6476 0.00000 334 8.6965 0.00000 335 8.7098 0.00000 336 8.7719 0.00000 337 8.8138 0.00000 338 8.8403 0.00000 339 8.8997 0.00000 340 8.9264 0.00000 341 8.9266 0.00000 342 8.9534 0.00000 343 8.9980 0.00000 344 9.0261 0.00000 345 9.0394 0.00000 346 9.1099 0.00000 347 9.1211 0.00000 348 9.1353 0.00000 349 9.1666 0.00000 350 9.1902 0.00000 351 9.2155 0.00000 352 9.2422 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1121 2.00000 2 -28.1120 2.00000 3 -27.6113 2.00000 4 -27.6113 2.00000 5 -27.5539 2.00000 6 -27.5539 2.00000 7 -27.5473 2.00000 8 -27.5473 2.00000 9 -23.5687 2.00000 10 -23.5603 2.00000 11 -23.4951 2.00000 12 -23.4899 2.00000 13 -23.0515 2.00000 14 -23.0453 2.00000 15 -22.9931 2.00000 16 -22.9900 2.00000 17 -19.9251 2.00000 18 -19.9159 2.00000 19 -19.8561 2.00000 20 -19.8457 2.00000 21 -19.7956 2.00000 22 -19.7949 2.00000 23 -19.7652 2.00000 24 -19.7345 2.00000 25 -19.6742 2.00000 26 -19.6713 2.00000 27 -19.6563 2.00000 28 -19.6293 2.00000 29 -19.6280 2.00000 30 -19.6159 2.00000 31 -19.5850 2.00000 32 -19.5788 2.00000 33 -19.5554 2.00000 34 -19.5533 2.00000 35 -19.5363 2.00000 36 -19.4961 2.00000 37 -19.3667 2.00000 38 -19.3508 2.00000 39 -19.3288 2.00000 40 -19.3123 2.00000 41 -19.3089 2.00000 42 -19.3038 2.00000 43 -19.2499 2.00000 44 -19.2448 2.00000 45 -19.2438 2.00000 46 -19.2285 2.00000 47 -19.2016 2.00000 48 -19.1893 2.00000 49 -19.1457 2.00000 50 -19.1385 2.00000 51 -18.9110 2.00000 52 -18.8688 2.00000 53 -18.8462 2.00000 54 -18.8251 2.00000 55 -18.8174 2.00000 56 -18.8050 2.00000 57 -18.7787 2.00000 58 -18.7764 2.00000 59 -18.7380 2.00000 60 -18.7282 2.00000 61 -18.6868 2.00000 62 -18.6722 2.00000 63 -13.4816 2.00000 64 -13.4811 2.00000 65 -13.1146 2.00000 66 -13.1118 2.00000 67 -12.9043 2.00000 68 -12.9038 2.00000 69 -12.7641 2.00000 70 -12.7635 2.00000 71 -11.6322 2.00000 72 -11.6317 2.00000 73 -11.6108 2.00000 74 -11.6099 2.00000 75 -11.5749 2.00000 76 -11.5748 2.00000 77 -11.1676 2.00000 78 -11.1673 2.00000 79 -11.1454 2.00000 80 -11.1450 2.00000 81 -11.1239 2.00000 82 -11.1231 2.00000 83 -11.1184 2.00000 84 -11.1172 2.00000 85 -11.0941 2.00000 86 -11.0938 2.00000 87 -11.0742 2.00000 88 -11.0741 2.00000 89 -11.0483 2.00000 90 -11.0481 2.00000 91 -11.0451 2.00000 92 -11.0451 2.00000 93 -11.0340 2.00000 94 -11.0339 2.00000 95 -9.5889 2.00000 96 -9.4189 2.00000 97 -9.3525 2.00000 98 -9.1953 2.00000 99 -8.9417 2.00000 100 -8.7877 2.00000 101 -8.7297 2.00000 102 -8.6097 2.00000 103 -8.0389 2.00000 104 -8.0169 2.00000 105 -7.7940 2.00000 106 -7.7778 2.00000 107 -7.7376 2.00000 108 -7.7234 2.00000 109 -7.6894 2.00000 110 -7.6313 2.00000 111 -7.6106 2.00000 112 -7.5430 2.00000 113 -7.5293 2.00000 114 -7.5228 2.00000 115 -7.4649 2.00000 116 -7.4299 2.00000 117 -7.4108 2.00000 118 -7.4036 2.00000 119 -7.3778 2.00000 120 -7.3196 2.00000 121 -7.2593 2.00000 122 -7.2110 2.00000 123 -7.1684 2.00000 124 -7.1414 2.00000 125 -7.0485 2.00000 126 -7.0152 2.00000 127 -6.9679 2.00000 128 -6.9627 2.00000 129 -6.7906 2.00000 130 -6.7236 2.00000 131 -6.6808 2.00000 132 -6.6713 2.00000 133 -6.6478 2.00000 134 -6.6098 2.00000 135 -6.5634 2.00000 136 -6.5515 2.00000 137 -6.4387 2.00000 138 -6.3440 2.00000 139 -6.2808 2.00000 140 -6.2498 2.00000 141 -6.2458 2.00000 142 -6.1200 2.00000 143 -6.1088 2.00000 144 -6.1052 2.00000 145 -5.9090 2.00000 146 -5.8842 2.00000 147 -5.7075 2.00000 148 -5.6850 2.00000 149 -5.4192 2.00000 150 -5.3988 2.00000 151 -5.2638 2.00000 152 -5.2063 2.00000 153 -5.0000 2.00000 154 -4.9782 2.00000 155 -4.8651 2.00000 156 -4.8226 2.00000 157 -4.7560 2.00000 158 -4.7285 2.00000 159 -4.7128 2.00000 160 -4.6548 2.00000 161 -4.6327 2.00000 162 -4.5492 2.00000 163 -4.4917 2.00000 164 -4.4880 2.00000 165 -4.3612 2.00000 166 -4.3486 2.00000 167 -4.1603 2.00000 168 -4.1295 2.00000 169 -3.9224 2.00000 170 -3.8093 2.00000 171 -3.7893 2.00000 172 -3.7623 2.00000 173 -3.6953 2.00000 174 -3.6847 2.00000 175 -3.6176 2.00000 176 -3.5864 2.00000 177 -3.4792 2.00000 178 -3.4739 2.00000 179 -3.4555 2.00000 180 -3.4091 2.00000 181 -3.3288 2.00000 182 -3.2902 2.00000 183 -3.2633 2.00000 184 -3.2471 2.00000 185 -3.1989 2.00000 186 -3.1975 2.00000 187 -3.1746 2.00000 188 -3.1499 2.00000 189 -3.1441 2.00000 190 -3.1031 2.00000 191 -3.0779 2.00000 192 -3.0128 2.00000 193 -2.9603 2.00000 194 -2.9406 2.00000 195 -2.9278 2.00000 196 -2.8573 2.00000 197 -2.8369 2.00000 198 -2.7845 2.00000 199 -2.7543 2.00000 200 -2.7492 2.00000 201 -2.7475 2.00000 202 -2.6947 2.00000 203 -2.5277 2.00000 204 -2.5161 2.00000 205 -2.5102 2.00000 206 -2.4977 2.00000 207 -2.4778 2.00000 208 -2.4765 2.00000 209 -2.3862 2.00000 210 -2.3439 2.00000 211 -2.3208 2.00000 212 -2.3151 2.00000 213 -2.2726 2.00000 214 -2.2473 2.00000 215 -2.2438 2.00000 216 -2.2083 2.00000 217 -2.1498 2.00000 218 -2.1290 2.00000 219 -1.9910 2.00000 220 -1.9689 2.00000 221 -1.9521 2.00000 222 -1.9391 2.00000 223 -1.8393 2.00000 224 -1.8206 2.00000 225 -1.7867 2.00000 226 -1.7700 2.00000 227 -1.7219 2.00000 228 -1.6803 2.00000 229 -1.6548 2.00000 230 -1.6542 2.00000 231 -1.5848 2.00000 232 -1.5782 2.00000 233 -1.5704 2.00000 234 -1.5167 2.00000 235 -1.4703 2.00000 236 -1.4035 2.00000 237 -1.3872 2.00000 238 -1.3819 2.00000 239 -1.3505 2.00000 240 -1.3452 2.00000 241 -1.3359 2.00000 242 -1.3177 2.00000 243 -1.2866 2.00000 244 -1.2663 2.00000 245 -1.2535 2.00000 246 -1.2512 2.00000 247 -1.1929 2.00000 248 -1.1896 2.00000 249 -1.1789 2.00000 250 -1.1271 2.00000 251 -1.1028 2.00000 252 -1.1016 2.00000 253 -1.0844 2.00000 254 -1.0612 2.00000 255 -1.0467 2.00000 256 -0.9872 2.00000 257 -0.9721 2.00000 258 -0.9404 2.00000 259 -0.9385 2.00000 260 -0.9177 2.00000 261 -0.9118 2.00000 262 -0.8970 2.00000 263 -0.8874 2.00000 264 -0.8850 2.00000 265 -0.8135 2.00000 266 -0.8103 2.00000 267 -0.7880 2.00000 268 -0.7271 2.00000 269 -0.6948 2.00000 270 -0.6620 2.00000 271 -0.6543 2.00000 272 -0.6408 2.00000 273 -0.6284 2.00000 274 -0.6171 2.00000 275 -0.5696 2.00000 276 -0.5637 2.00000 277 -0.5146 2.00000 278 -0.3919 2.00000 279 -0.3857 2.00000 280 -0.3596 2.00000 281 5.0324 0.00000 282 5.1357 0.00000 283 6.1019 0.00000 284 6.1416 0.00000 285 6.5073 0.00000 286 6.5384 0.00000 287 6.5481 0.00000 288 6.7534 0.00000 289 6.9354 0.00000 290 7.0763 0.00000 291 7.0802 0.00000 292 7.1257 0.00000 293 7.2428 0.00000 294 7.2652 0.00000 295 7.3066 0.00000 296 7.3691 0.00000 297 7.3935 0.00000 298 7.5388 0.00000 299 7.5404 0.00000 300 7.5963 0.00000 301 7.6369 0.00000 302 7.6737 0.00000 303 7.7427 0.00000 304 7.7522 0.00000 305 7.7994 0.00000 306 7.8031 0.00000 307 7.8434 0.00000 308 7.8834 0.00000 309 7.8993 0.00000 310 7.9160 0.00000 311 7.9521 0.00000 312 7.9598 0.00000 313 8.0251 0.00000 314 8.0331 0.00000 315 8.0609 0.00000 316 8.0828 0.00000 317 8.1546 0.00000 318 8.1903 0.00000 319 8.2126 0.00000 320 8.2483 0.00000 321 8.2625 0.00000 322 8.2910 0.00000 323 8.3382 0.00000 324 8.3452 0.00000 325 8.3725 0.00000 326 8.3972 0.00000 327 8.4139 0.00000 328 8.4390 0.00000 329 8.5078 0.00000 330 8.5353 0.00000 331 8.5797 0.00000 332 8.5799 0.00000 333 8.6488 0.00000 334 8.7327 0.00000 335 8.7419 0.00000 336 8.8243 0.00000 337 8.8322 0.00000 338 8.8406 0.00000 339 8.8588 0.00000 340 8.9342 0.00000 341 8.9563 0.00000 342 8.9582 0.00000 343 8.9842 0.00000 344 8.9935 0.00000 345 9.0404 0.00000 346 9.0704 0.00000 347 9.1428 0.00000 348 9.1648 0.00000 349 9.1996 0.00000 350 9.2259 0.00000 351 9.2348 0.00000 352 9.2491 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1121 2.00000 2 -28.1121 2.00000 3 -27.6114 2.00000 4 -27.6113 2.00000 5 -27.5539 2.00000 6 -27.5538 2.00000 7 -27.5473 2.00000 8 -27.5472 2.00000 9 -23.5680 2.00000 10 -23.5611 2.00000 11 -23.4960 2.00000 12 -23.4891 2.00000 13 -23.0521 2.00000 14 -23.0448 2.00000 15 -22.9926 2.00000 16 -22.9906 2.00000 17 -19.9319 2.00000 18 -19.9072 2.00000 19 -19.8566 2.00000 20 -19.8456 2.00000 21 -19.7973 2.00000 22 -19.7945 2.00000 23 -19.7618 2.00000 24 -19.7392 2.00000 25 -19.6782 2.00000 26 -19.6642 2.00000 27 -19.6567 2.00000 28 -19.6294 2.00000 29 -19.6282 2.00000 30 -19.6215 2.00000 31 -19.5838 2.00000 32 -19.5788 2.00000 33 -19.5540 2.00000 34 -19.5525 2.00000 35 -19.5378 2.00000 36 -19.4950 2.00000 37 -19.3639 2.00000 38 -19.3520 2.00000 39 -19.3289 2.00000 40 -19.3153 2.00000 41 -19.3105 2.00000 42 -19.3001 2.00000 43 -19.2480 2.00000 44 -19.2472 2.00000 45 -19.2393 2.00000 46 -19.2349 2.00000 47 -19.2049 2.00000 48 -19.1828 2.00000 49 -19.1431 2.00000 50 -19.1428 2.00000 51 -18.9107 2.00000 52 -18.8695 2.00000 53 -18.8461 2.00000 54 -18.8261 2.00000 55 -18.8171 2.00000 56 -18.8043 2.00000 57 -18.7790 2.00000 58 -18.7758 2.00000 59 -18.7382 2.00000 60 -18.7282 2.00000 61 -18.6872 2.00000 62 -18.6721 2.00000 63 -13.4825 2.00000 64 -13.4803 2.00000 65 -13.1148 2.00000 66 -13.1115 2.00000 67 -12.9051 2.00000 68 -12.9030 2.00000 69 -12.7655 2.00000 70 -12.7620 2.00000 71 -11.6329 2.00000 72 -11.6314 2.00000 73 -11.6106 2.00000 74 -11.6101 2.00000 75 -11.5750 2.00000 76 -11.5747 2.00000 77 -11.1704 2.00000 78 -11.1632 2.00000 79 -11.1482 2.00000 80 -11.1401 2.00000 81 -11.1279 2.00000 82 -11.1271 2.00000 83 -11.1192 2.00000 84 -11.1098 2.00000 85 -11.0990 2.00000 86 -11.0925 2.00000 87 -11.0756 2.00000 88 -11.0722 2.00000 89 -11.0498 2.00000 90 -11.0473 2.00000 91 -11.0453 2.00000 92 -11.0437 2.00000 93 -11.0346 2.00000 94 -11.0336 2.00000 95 -9.5889 2.00000 96 -9.4119 2.00000 97 -9.3549 2.00000 98 -9.1906 2.00000 99 -8.9479 2.00000 100 -8.7816 2.00000 101 -8.7805 2.00000 102 -8.5624 2.00000 103 -8.0552 2.00000 104 -7.9798 2.00000 105 -7.8057 2.00000 106 -7.8057 2.00000 107 -7.7274 2.00000 108 -7.7127 2.00000 109 -7.6978 2.00000 110 -7.6654 2.00000 111 -7.6033 2.00000 112 -7.5283 2.00000 113 -7.5017 2.00000 114 -7.4877 2.00000 115 -7.4711 2.00000 116 -7.4642 2.00000 117 -7.4224 2.00000 118 -7.3862 2.00000 119 -7.3616 2.00000 120 -7.3346 2.00000 121 -7.2620 2.00000 122 -7.2311 2.00000 123 -7.1883 2.00000 124 -7.1336 2.00000 125 -7.0638 2.00000 126 -7.0074 2.00000 127 -6.9411 2.00000 128 -6.9133 2.00000 129 -6.8685 2.00000 130 -6.7319 2.00000 131 -6.6702 2.00000 132 -6.6664 2.00000 133 -6.6487 2.00000 134 -6.5867 2.00000 135 -6.5724 2.00000 136 -6.5421 2.00000 137 -6.4186 2.00000 138 -6.3731 2.00000 139 -6.2768 2.00000 140 -6.2498 2.00000 141 -6.2420 2.00000 142 -6.1176 2.00000 143 -6.1174 2.00000 144 -6.1003 2.00000 145 -5.9191 2.00000 146 -5.8762 2.00000 147 -5.6989 2.00000 148 -5.6881 2.00000 149 -5.4522 2.00000 150 -5.3548 2.00000 151 -5.2863 2.00000 152 -5.2049 2.00000 153 -5.0287 2.00000 154 -4.9497 2.00000 155 -4.8727 2.00000 156 -4.7879 2.00000 157 -4.7231 2.00000 158 -4.7187 2.00000 159 -4.6992 2.00000 160 -4.6956 2.00000 161 -4.6477 2.00000 162 -4.5670 2.00000 163 -4.5453 2.00000 164 -4.4309 2.00000 165 -4.3669 2.00000 166 -4.3565 2.00000 167 -4.1642 2.00000 168 -4.1251 2.00000 169 -3.9390 2.00000 170 -3.7902 2.00000 171 -3.7798 2.00000 172 -3.7763 2.00000 173 -3.7151 2.00000 174 -3.6870 2.00000 175 -3.5938 2.00000 176 -3.5703 2.00000 177 -3.4886 2.00000 178 -3.4848 2.00000 179 -3.4313 2.00000 180 -3.4178 2.00000 181 -3.3449 2.00000 182 -3.2968 2.00000 183 -3.2498 2.00000 184 -3.2485 2.00000 185 -3.2169 2.00000 186 -3.1845 2.00000 187 -3.1841 2.00000 188 -3.1605 2.00000 189 -3.1139 2.00000 190 -3.1059 2.00000 191 -3.0658 2.00000 192 -3.0590 2.00000 193 -2.9635 2.00000 194 -2.9262 2.00000 195 -2.8838 2.00000 196 -2.8481 2.00000 197 -2.8165 2.00000 198 -2.7842 2.00000 199 -2.7808 2.00000 200 -2.7731 2.00000 201 -2.7238 2.00000 202 -2.6949 2.00000 203 -2.5549 2.00000 204 -2.5228 2.00000 205 -2.5018 2.00000 206 -2.4866 2.00000 207 -2.4840 2.00000 208 -2.4482 2.00000 209 -2.3959 2.00000 210 -2.3528 2.00000 211 -2.3435 2.00000 212 -2.2858 2.00000 213 -2.2512 2.00000 214 -2.2499 2.00000 215 -2.2474 2.00000 216 -2.2186 2.00000 217 -2.1441 2.00000 218 -2.1426 2.00000 219 -2.0045 2.00000 220 -1.9790 2.00000 221 -1.9291 2.00000 222 -1.8743 2.00000 223 -1.8448 2.00000 224 -1.8339 2.00000 225 -1.8329 2.00000 226 -1.7904 2.00000 227 -1.7325 2.00000 228 -1.6807 2.00000 229 -1.6561 2.00000 230 -1.6283 2.00000 231 -1.5904 2.00000 232 -1.5868 2.00000 233 -1.5726 2.00000 234 -1.5039 2.00000 235 -1.4432 2.00000 236 -1.4403 2.00000 237 -1.3896 2.00000 238 -1.3785 2.00000 239 -1.3617 2.00000 240 -1.3406 2.00000 241 -1.3348 2.00000 242 -1.3229 2.00000 243 -1.3171 2.00000 244 -1.2654 2.00000 245 -1.2536 2.00000 246 -1.2286 2.00000 247 -1.2135 2.00000 248 -1.1818 2.00000 249 -1.1616 2.00000 250 -1.1440 2.00000 251 -1.1083 2.00000 252 -1.0719 2.00000 253 -1.0607 2.00000 254 -1.0477 2.00000 255 -1.0241 2.00000 256 -0.9955 2.00000 257 -0.9803 2.00000 258 -0.9654 2.00000 259 -0.9622 2.00000 260 -0.9322 2.00000 261 -0.9148 2.00000 262 -0.8937 2.00000 263 -0.8855 2.00000 264 -0.8630 2.00000 265 -0.8194 2.00000 266 -0.7941 2.00000 267 -0.7821 2.00000 268 -0.7292 2.00000 269 -0.6893 2.00000 270 -0.6864 2.00000 271 -0.6550 2.00000 272 -0.6347 2.00000 273 -0.6310 2.00000 274 -0.6129 2.00000 275 -0.5742 2.00000 276 -0.5600 2.00000 277 -0.5016 2.00000 278 -0.4426 2.00000 279 -0.3809 2.00000 280 -0.3266 2.00000 281 5.2435 0.00000 282 5.3559 0.00000 283 5.3886 0.00000 284 6.0232 0.00000 285 6.4771 0.00000 286 6.6221 0.00000 287 6.8267 0.00000 288 6.8329 0.00000 289 7.0088 0.00000 290 7.0990 0.00000 291 7.1237 0.00000 292 7.1530 0.00000 293 7.1706 0.00000 294 7.3542 0.00000 295 7.3550 0.00000 296 7.3700 0.00000 297 7.3910 0.00000 298 7.4499 0.00000 299 7.5806 0.00000 300 7.5829 0.00000 301 7.6333 0.00000 302 7.6767 0.00000 303 7.7019 0.00000 304 7.7175 0.00000 305 7.7795 0.00000 306 7.8054 0.00000 307 7.8354 0.00000 308 7.8490 0.00000 309 7.8895 0.00000 310 7.8942 0.00000 311 7.9356 0.00000 312 7.9601 0.00000 313 8.0293 0.00000 314 8.0320 0.00000 315 8.1060 0.00000 316 8.1081 0.00000 317 8.1717 0.00000 318 8.1856 0.00000 319 8.2034 0.00000 320 8.2122 0.00000 321 8.2292 0.00000 322 8.2608 0.00000 323 8.3778 0.00000 324 8.3962 0.00000 325 8.3976 0.00000 326 8.4248 0.00000 327 8.4617 0.00000 328 8.4889 0.00000 329 8.5080 0.00000 330 8.5318 0.00000 331 8.5714 0.00000 332 8.6201 0.00000 333 8.6983 0.00000 334 8.7415 0.00000 335 8.7555 0.00000 336 8.7584 0.00000 337 8.7846 0.00000 338 8.8072 0.00000 339 8.8132 0.00000 340 8.8393 0.00000 341 8.8472 0.00000 342 8.9164 0.00000 343 8.9453 0.00000 344 9.0074 0.00000 345 9.0423 0.00000 346 9.0508 0.00000 347 9.0586 0.00000 348 9.1024 0.00000 349 9.1309 0.00000 350 9.1954 0.00000 351 9.2991 0.00000 352 9.3096 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1121 2.00000 2 -28.1120 2.00000 3 -27.6114 2.00000 4 -27.6112 2.00000 5 -27.5539 2.00000 6 -27.5538 2.00000 7 -27.5473 2.00000 8 -27.5473 2.00000 9 -23.5693 2.00000 10 -23.5593 2.00000 11 -23.4942 2.00000 12 -23.4906 2.00000 13 -23.0511 2.00000 14 -23.0461 2.00000 15 -22.9938 2.00000 16 -22.9894 2.00000 17 -19.9347 2.00000 18 -19.9145 2.00000 19 -19.8554 2.00000 20 -19.8494 2.00000 21 -19.7950 2.00000 22 -19.7937 2.00000 23 -19.7667 2.00000 24 -19.7201 2.00000 25 -19.6786 2.00000 26 -19.6729 2.00000 27 -19.6380 2.00000 28 -19.6355 2.00000 29 -19.6295 2.00000 30 -19.6219 2.00000 31 -19.5818 2.00000 32 -19.5768 2.00000 33 -19.5604 2.00000 34 -19.5523 2.00000 35 -19.5458 2.00000 36 -19.4840 2.00000 37 -19.3659 2.00000 38 -19.3495 2.00000 39 -19.3292 2.00000 40 -19.3100 2.00000 41 -19.3098 2.00000 42 -19.3035 2.00000 43 -19.2550 2.00000 44 -19.2458 2.00000 45 -19.2398 2.00000 46 -19.2145 2.00000 47 -19.1987 2.00000 48 -19.1888 2.00000 49 -19.1592 2.00000 50 -19.1413 2.00000 51 -18.9111 2.00000 52 -18.8692 2.00000 53 -18.8473 2.00000 54 -18.8270 2.00000 55 -18.8182 2.00000 56 -18.8056 2.00000 57 -18.7806 2.00000 58 -18.7773 2.00000 59 -18.7373 2.00000 60 -18.7277 2.00000 61 -18.6863 2.00000 62 -18.6721 2.00000 63 -13.4863 2.00000 64 -13.4861 2.00000 65 -13.1062 2.00000 66 -13.1029 2.00000 67 -12.9070 2.00000 68 -12.9036 2.00000 69 -12.7657 2.00000 70 -12.7614 2.00000 71 -11.6327 2.00000 72 -11.6323 2.00000 73 -11.6115 2.00000 74 -11.6098 2.00000 75 -11.5762 2.00000 76 -11.5756 2.00000 77 -11.1717 2.00000 78 -11.1639 2.00000 79 -11.1484 2.00000 80 -11.1411 2.00000 81 -11.1275 2.00000 82 -11.1266 2.00000 83 -11.1202 2.00000 84 -11.1096 2.00000 85 -11.0983 2.00000 86 -11.0929 2.00000 87 -11.0755 2.00000 88 -11.0729 2.00000 89 -11.0481 2.00000 90 -11.0477 2.00000 91 -11.0463 2.00000 92 -11.0442 2.00000 93 -11.0350 2.00000 94 -11.0338 2.00000 95 -9.5700 2.00000 96 -9.3760 2.00000 97 -9.3314 2.00000 98 -9.1525 2.00000 99 -9.0021 2.00000 100 -8.8006 2.00000 101 -8.7945 2.00000 102 -8.6496 2.00000 103 -8.0291 2.00000 104 -7.9869 2.00000 105 -7.8171 2.00000 106 -7.7691 2.00000 107 -7.7569 2.00000 108 -7.7479 2.00000 109 -7.6953 2.00000 110 -7.6838 2.00000 111 -7.5690 2.00000 112 -7.5487 2.00000 113 -7.5176 2.00000 114 -7.5172 2.00000 115 -7.4660 2.00000 116 -7.4409 2.00000 117 -7.4289 2.00000 118 -7.3821 2.00000 119 -7.3454 2.00000 120 -7.3014 2.00000 121 -7.2885 2.00000 122 -7.2612 2.00000 123 -7.1293 2.00000 124 -7.1276 2.00000 125 -7.0534 2.00000 126 -6.9647 2.00000 127 -6.9565 2.00000 128 -6.9487 2.00000 129 -6.7768 2.00000 130 -6.7444 2.00000 131 -6.6811 2.00000 132 -6.6581 2.00000 133 -6.6467 2.00000 134 -6.6025 2.00000 135 -6.5941 2.00000 136 -6.5036 2.00000 137 -6.4520 2.00000 138 -6.3294 2.00000 139 -6.2720 2.00000 140 -6.2584 2.00000 141 -6.2391 2.00000 142 -6.1629 2.00000 143 -6.1422 2.00000 144 -6.0764 2.00000 145 -5.9073 2.00000 146 -5.8898 2.00000 147 -5.7237 2.00000 148 -5.6676 2.00000 149 -5.4349 2.00000 150 -5.3670 2.00000 151 -5.2065 2.00000 152 -5.1964 2.00000 153 -5.0491 2.00000 154 -4.9641 2.00000 155 -4.9306 2.00000 156 -4.7949 2.00000 157 -4.7741 2.00000 158 -4.7706 2.00000 159 -4.6700 2.00000 160 -4.6561 2.00000 161 -4.6106 2.00000 162 -4.5865 2.00000 163 -4.5242 2.00000 164 -4.4292 2.00000 165 -4.3301 2.00000 166 -4.2874 2.00000 167 -4.2367 2.00000 168 -4.2046 2.00000 169 -3.8918 2.00000 170 -3.8682 2.00000 171 -3.8108 2.00000 172 -3.7726 2.00000 173 -3.6768 2.00000 174 -3.6702 2.00000 175 -3.6031 2.00000 176 -3.5590 2.00000 177 -3.4166 2.00000 178 -3.3772 2.00000 179 -3.3373 2.00000 180 -3.3262 2.00000 181 -3.2851 2.00000 182 -3.2743 2.00000 183 -3.2637 2.00000 184 -3.2312 2.00000 185 -3.2097 2.00000 186 -3.1920 2.00000 187 -3.1744 2.00000 188 -3.1714 2.00000 189 -3.1543 2.00000 190 -3.1430 2.00000 191 -3.0642 2.00000 192 -3.0581 2.00000 193 -3.0218 2.00000 194 -3.0138 2.00000 195 -2.8906 2.00000 196 -2.8586 2.00000 197 -2.8513 2.00000 198 -2.8407 2.00000 199 -2.8233 2.00000 200 -2.7674 2.00000 201 -2.7250 2.00000 202 -2.6846 2.00000 203 -2.5716 2.00000 204 -2.5672 2.00000 205 -2.5667 2.00000 206 -2.5546 2.00000 207 -2.4862 2.00000 208 -2.4850 2.00000 209 -2.3664 2.00000 210 -2.3421 2.00000 211 -2.2811 2.00000 212 -2.2781 2.00000 213 -2.2740 2.00000 214 -2.2430 2.00000 215 -2.2208 2.00000 216 -2.2178 2.00000 217 -2.1824 2.00000 218 -2.0950 2.00000 219 -1.9941 2.00000 220 -1.9482 2.00000 221 -1.8708 2.00000 222 -1.8690 2.00000 223 -1.8211 2.00000 224 -1.8011 2.00000 225 -1.7968 2.00000 226 -1.7574 2.00000 227 -1.7513 2.00000 228 -1.6978 2.00000 229 -1.6321 2.00000 230 -1.6161 2.00000 231 -1.5973 2.00000 232 -1.5835 2.00000 233 -1.5647 2.00000 234 -1.5363 2.00000 235 -1.4489 2.00000 236 -1.4463 2.00000 237 -1.4298 2.00000 238 -1.3728 2.00000 239 -1.3674 2.00000 240 -1.3326 2.00000 241 -1.3150 2.00000 242 -1.3042 2.00000 243 -1.2772 2.00000 244 -1.2772 2.00000 245 -1.2661 2.00000 246 -1.2311 2.00000 247 -1.2230 2.00000 248 -1.2045 2.00000 249 -1.1447 2.00000 250 -1.1275 2.00000 251 -1.0964 2.00000 252 -1.0762 2.00000 253 -1.0677 2.00000 254 -1.0611 2.00000 255 -1.0399 2.00000 256 -1.0049 2.00000 257 -0.9967 2.00000 258 -0.9810 2.00000 259 -0.9732 2.00000 260 -0.9697 2.00000 261 -0.9019 2.00000 262 -0.8971 2.00000 263 -0.8961 2.00000 264 -0.8942 2.00000 265 -0.8329 2.00000 266 -0.8306 2.00000 267 -0.7875 2.00000 268 -0.7327 2.00000 269 -0.7256 2.00000 270 -0.6646 2.00000 271 -0.6642 2.00000 272 -0.6387 2.00000 273 -0.6197 2.00000 274 -0.6121 2.00000 275 -0.5755 2.00000 276 -0.5524 2.00000 277 -0.4709 2.00000 278 -0.4629 2.00000 279 -0.3773 2.00000 280 -0.3295 2.00000 281 5.1987 0.00000 282 5.4522 0.00000 283 6.1945 0.00000 284 6.2318 0.00000 285 6.3145 0.00000 286 6.3347 0.00000 287 6.6824 0.00000 288 6.6871 0.00000 289 6.8086 0.00000 290 6.8304 0.00000 291 7.0344 0.00000 292 7.0925 0.00000 293 7.1591 0.00000 294 7.1840 0.00000 295 7.1889 0.00000 296 7.2829 0.00000 297 7.2946 0.00000 298 7.4003 0.00000 299 7.5234 0.00000 300 7.6019 0.00000 301 7.6234 0.00000 302 7.6422 0.00000 303 7.6889 0.00000 304 7.7347 0.00000 305 7.7765 0.00000 306 7.8682 0.00000 307 7.8950 0.00000 308 7.9230 0.00000 309 7.9331 0.00000 310 7.9792 0.00000 311 8.0057 0.00000 312 8.0532 0.00000 313 8.0575 0.00000 314 8.0786 0.00000 315 8.1011 0.00000 316 8.1110 0.00000 317 8.1819 0.00000 318 8.1847 0.00000 319 8.2368 0.00000 320 8.2513 0.00000 321 8.2603 0.00000 322 8.2905 0.00000 323 8.3209 0.00000 324 8.3557 0.00000 325 8.4636 0.00000 326 8.4713 0.00000 327 8.5437 0.00000 328 8.5628 0.00000 329 8.5680 0.00000 330 8.6008 0.00000 331 8.6445 0.00000 332 8.6762 0.00000 333 8.7191 0.00000 334 8.7271 0.00000 335 8.7422 0.00000 336 8.7436 0.00000 337 8.8364 0.00000 338 8.8849 0.00000 339 8.9176 0.00000 340 8.9521 0.00000 341 8.9796 0.00000 342 8.9988 0.00000 343 9.0002 0.00000 344 9.0223 0.00000 345 9.0324 0.00000 346 9.1187 0.00000 347 9.1397 0.00000 348 9.1627 0.00000 349 9.1654 0.00000 350 9.1917 0.00000 351 9.2216 0.00000 352 9.2709 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1121 2.00000 2 -28.1120 2.00000 3 -27.6113 2.00000 4 -27.6113 2.00000 5 -27.5539 2.00000 6 -27.5539 2.00000 7 -27.5473 2.00000 8 -27.5473 2.00000 9 -23.5686 2.00000 10 -23.5602 2.00000 11 -23.4951 2.00000 12 -23.4898 2.00000 13 -23.0517 2.00000 14 -23.0455 2.00000 15 -22.9933 2.00000 16 -22.9900 2.00000 17 -19.9300 2.00000 18 -19.9202 2.00000 19 -19.8536 2.00000 20 -19.8491 2.00000 21 -19.7967 2.00000 22 -19.7961 2.00000 23 -19.7604 2.00000 24 -19.7290 2.00000 25 -19.6760 2.00000 26 -19.6693 2.00000 27 -19.6365 2.00000 28 -19.6348 2.00000 29 -19.6276 2.00000 30 -19.6256 2.00000 31 -19.5906 2.00000 32 -19.5757 2.00000 33 -19.5553 2.00000 34 -19.5524 2.00000 35 -19.5469 2.00000 36 -19.4838 2.00000 37 -19.3646 2.00000 38 -19.3504 2.00000 39 -19.3290 2.00000 40 -19.3106 2.00000 41 -19.3091 2.00000 42 -19.3036 2.00000 43 -19.2503 2.00000 44 -19.2462 2.00000 45 -19.2440 2.00000 46 -19.2188 2.00000 47 -19.2011 2.00000 48 -19.1826 2.00000 49 -19.1557 2.00000 50 -19.1451 2.00000 51 -18.9117 2.00000 52 -18.8691 2.00000 53 -18.8474 2.00000 54 -18.8274 2.00000 55 -18.8184 2.00000 56 -18.8050 2.00000 57 -18.7799 2.00000 58 -18.7776 2.00000 59 -18.7377 2.00000 60 -18.7278 2.00000 61 -18.6866 2.00000 62 -18.6720 2.00000 63 -13.4868 2.00000 64 -13.4857 2.00000 65 -13.1062 2.00000 66 -13.1028 2.00000 67 -12.9056 2.00000 68 -12.9051 2.00000 69 -12.7635 2.00000 70 -12.7634 2.00000 71 -11.6330 2.00000 72 -11.6325 2.00000 73 -11.6110 2.00000 74 -11.6102 2.00000 75 -11.5760 2.00000 76 -11.5758 2.00000 77 -11.1686 2.00000 78 -11.1684 2.00000 79 -11.1454 2.00000 80 -11.1450 2.00000 81 -11.1242 2.00000 82 -11.1234 2.00000 83 -11.1191 2.00000 84 -11.1179 2.00000 85 -11.0942 2.00000 86 -11.0940 2.00000 87 -11.0746 2.00000 88 -11.0744 2.00000 89 -11.0475 2.00000 90 -11.0473 2.00000 91 -11.0460 2.00000 92 -11.0459 2.00000 93 -11.0344 2.00000 94 -11.0341 2.00000 95 -9.5691 2.00000 96 -9.3769 2.00000 97 -9.3323 2.00000 98 -9.1529 2.00000 99 -8.9933 2.00000 100 -8.8109 2.00000 101 -8.7953 2.00000 102 -8.6464 2.00000 103 -8.0096 2.00000 104 -8.0020 2.00000 105 -7.8108 2.00000 106 -7.7835 2.00000 107 -7.7617 2.00000 108 -7.7308 2.00000 109 -7.6878 2.00000 110 -7.6419 2.00000 111 -7.6337 2.00000 112 -7.5699 2.00000 113 -7.5218 2.00000 114 -7.5177 2.00000 115 -7.4611 2.00000 116 -7.4189 2.00000 117 -7.4169 2.00000 118 -7.3928 2.00000 119 -7.3416 2.00000 120 -7.3228 2.00000 121 -7.2715 2.00000 122 -7.2464 2.00000 123 -7.1391 2.00000 124 -7.1225 2.00000 125 -7.0744 2.00000 126 -6.9480 2.00000 127 -6.9386 2.00000 128 -6.9297 2.00000 129 -6.8222 2.00000 130 -6.7481 2.00000 131 -6.7062 2.00000 132 -6.6711 2.00000 133 -6.6395 2.00000 134 -6.5846 2.00000 135 -6.5791 2.00000 136 -6.5124 2.00000 137 -6.4324 2.00000 138 -6.3023 2.00000 139 -6.2969 2.00000 140 -6.2540 2.00000 141 -6.2443 2.00000 142 -6.1582 2.00000 143 -6.1547 2.00000 144 -6.0760 2.00000 145 -5.9073 2.00000 146 -5.8900 2.00000 147 -5.7047 2.00000 148 -5.6880 2.00000 149 -5.4047 2.00000 150 -5.3769 2.00000 151 -5.2292 2.00000 152 -5.2051 2.00000 153 -5.0221 2.00000 154 -5.0120 2.00000 155 -4.8609 2.00000 156 -4.8228 2.00000 157 -4.7627 2.00000 158 -4.7232 2.00000 159 -4.7201 2.00000 160 -4.6712 2.00000 161 -4.6080 2.00000 162 -4.5822 2.00000 163 -4.4906 2.00000 164 -4.4771 2.00000 165 -4.3296 2.00000 166 -4.2932 2.00000 167 -4.2452 2.00000 168 -4.1973 2.00000 169 -3.9013 2.00000 170 -3.8649 2.00000 171 -3.8149 2.00000 172 -3.7639 2.00000 173 -3.6743 2.00000 174 -3.6698 2.00000 175 -3.5957 2.00000 176 -3.5504 2.00000 177 -3.4051 2.00000 178 -3.4013 2.00000 179 -3.3346 2.00000 180 -3.3330 2.00000 181 -3.3066 2.00000 182 -3.2782 2.00000 183 -3.2575 2.00000 184 -3.2322 2.00000 185 -3.2290 2.00000 186 -3.1827 2.00000 187 -3.1706 2.00000 188 -3.1514 2.00000 189 -3.1268 2.00000 190 -3.1268 2.00000 191 -3.0851 2.00000 192 -3.0356 2.00000 193 -3.0303 2.00000 194 -3.0147 2.00000 195 -2.8900 2.00000 196 -2.8499 2.00000 197 -2.8311 2.00000 198 -2.8308 2.00000 199 -2.7994 2.00000 200 -2.7891 2.00000 201 -2.7315 2.00000 202 -2.7267 2.00000 203 -2.5779 2.00000 204 -2.5749 2.00000 205 -2.5629 2.00000 206 -2.5565 2.00000 207 -2.4859 2.00000 208 -2.4820 2.00000 209 -2.3435 2.00000 210 -2.3103 2.00000 211 -2.3022 2.00000 212 -2.2942 2.00000 213 -2.2658 2.00000 214 -2.2358 2.00000 215 -2.2307 2.00000 216 -2.2300 2.00000 217 -2.1787 2.00000 218 -2.1130 2.00000 219 -2.0020 2.00000 220 -1.9472 2.00000 221 -1.8769 2.00000 222 -1.8525 2.00000 223 -1.8372 2.00000 224 -1.8117 2.00000 225 -1.7881 2.00000 226 -1.7532 2.00000 227 -1.7450 2.00000 228 -1.7162 2.00000 229 -1.6353 2.00000 230 -1.6274 2.00000 231 -1.5950 2.00000 232 -1.5799 2.00000 233 -1.5353 2.00000 234 -1.5272 2.00000 235 -1.4666 2.00000 236 -1.4353 2.00000 237 -1.4212 2.00000 238 -1.3828 2.00000 239 -1.3587 2.00000 240 -1.3352 2.00000 241 -1.3324 2.00000 242 -1.2909 2.00000 243 -1.2759 2.00000 244 -1.2734 2.00000 245 -1.2648 2.00000 246 -1.2416 2.00000 247 -1.2116 2.00000 248 -1.1901 2.00000 249 -1.1861 2.00000 250 -1.1132 2.00000 251 -1.1050 2.00000 252 -1.0983 2.00000 253 -1.0518 2.00000 254 -1.0506 2.00000 255 -1.0435 2.00000 256 -1.0162 2.00000 257 -0.9979 2.00000 258 -0.9692 2.00000 259 -0.9637 2.00000 260 -0.9482 2.00000 261 -0.9196 2.00000 262 -0.9111 2.00000 263 -0.8986 2.00000 264 -0.8924 2.00000 265 -0.8144 2.00000 266 -0.8119 2.00000 267 -0.7864 2.00000 268 -0.7279 2.00000 269 -0.7209 2.00000 270 -0.6678 2.00000 271 -0.6631 2.00000 272 -0.6429 2.00000 273 -0.6323 2.00000 274 -0.6192 2.00000 275 -0.5705 2.00000 276 -0.5633 2.00000 277 -0.5195 2.00000 278 -0.3900 2.00000 279 -0.3818 2.00000 280 -0.3585 2.00000 281 5.3950 0.00000 282 5.6472 0.00000 283 5.7482 0.00000 284 5.8912 0.00000 285 6.4187 0.00000 286 6.4482 0.00000 287 6.5833 0.00000 288 6.6440 0.00000 289 6.8582 0.00000 290 6.9094 0.00000 291 7.0568 0.00000 292 7.1297 0.00000 293 7.1839 0.00000 294 7.2108 0.00000 295 7.2413 0.00000 296 7.3769 0.00000 297 7.4105 0.00000 298 7.4682 0.00000 299 7.5022 0.00000 300 7.5767 0.00000 301 7.5987 0.00000 302 7.6536 0.00000 303 7.7056 0.00000 304 7.7634 0.00000 305 7.8339 0.00000 306 7.8460 0.00000 307 7.8643 0.00000 308 7.8779 0.00000 309 7.9363 0.00000 310 7.9433 0.00000 311 7.9612 0.00000 312 7.9621 0.00000 313 8.0532 0.00000 314 8.0732 0.00000 315 8.0958 0.00000 316 8.1059 0.00000 317 8.1337 0.00000 318 8.1384 0.00000 319 8.2459 0.00000 320 8.2718 0.00000 321 8.3293 0.00000 322 8.3418 0.00000 323 8.3737 0.00000 324 8.3781 0.00000 325 8.3971 0.00000 326 8.4647 0.00000 327 8.5002 0.00000 328 8.5256 0.00000 329 8.5787 0.00000 330 8.5891 0.00000 331 8.6136 0.00000 332 8.6266 0.00000 333 8.6766 0.00000 334 8.7217 0.00000 335 8.7363 0.00000 336 8.7584 0.00000 337 8.8295 0.00000 338 8.8473 0.00000 339 8.9229 0.00000 340 8.9420 0.00000 341 8.9596 0.00000 342 9.0028 0.00000 343 9.0144 0.00000 344 9.0279 0.00000 345 9.0740 0.00000 346 9.1038 0.00000 347 9.1219 0.00000 348 9.1336 0.00000 349 9.2170 0.00000 350 9.2227 0.00000 351 9.2288 0.00000 352 9.2863 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1121 2.00000 2 -28.1121 2.00000 3 -27.6114 2.00000 4 -27.6113 2.00000 5 -27.5539 2.00000 6 -27.5538 2.00000 7 -27.5473 2.00000 8 -27.5473 2.00000 9 -23.5678 2.00000 10 -23.5609 2.00000 11 -23.4960 2.00000 12 -23.4890 2.00000 13 -23.0522 2.00000 14 -23.0449 2.00000 15 -22.9927 2.00000 16 -22.9906 2.00000 17 -19.9363 2.00000 18 -19.9119 2.00000 19 -19.8540 2.00000 20 -19.8489 2.00000 21 -19.8017 2.00000 22 -19.7929 2.00000 23 -19.7547 2.00000 24 -19.7367 2.00000 25 -19.6767 2.00000 26 -19.6622 2.00000 27 -19.6425 2.00000 28 -19.6362 2.00000 29 -19.6277 2.00000 30 -19.6258 2.00000 31 -19.5872 2.00000 32 -19.5746 2.00000 33 -19.5534 2.00000 34 -19.5522 2.00000 35 -19.5511 2.00000 36 -19.4835 2.00000 37 -19.3621 2.00000 38 -19.3514 2.00000 39 -19.3288 2.00000 40 -19.3149 2.00000 41 -19.3084 2.00000 42 -19.3004 2.00000 43 -19.2498 2.00000 44 -19.2456 2.00000 45 -19.2419 2.00000 46 -19.2266 2.00000 47 -19.2020 2.00000 48 -19.1759 2.00000 49 -19.1537 2.00000 50 -19.1490 2.00000 51 -18.9111 2.00000 52 -18.8701 2.00000 53 -18.8475 2.00000 54 -18.8280 2.00000 55 -18.8185 2.00000 56 -18.8043 2.00000 57 -18.7792 2.00000 58 -18.7777 2.00000 59 -18.7378 2.00000 60 -18.7278 2.00000 61 -18.6869 2.00000 62 -18.6719 2.00000 63 -13.4875 2.00000 64 -13.4851 2.00000 65 -13.1061 2.00000 66 -13.1027 2.00000 67 -12.9065 2.00000 68 -12.9040 2.00000 69 -12.7657 2.00000 70 -12.7612 2.00000 71 -11.6332 2.00000 72 -11.6325 2.00000 73 -11.6123 2.00000 74 -11.6089 2.00000 75 -11.5761 2.00000 76 -11.5758 2.00000 77 -11.1714 2.00000 78 -11.1642 2.00000 79 -11.1488 2.00000 80 -11.1406 2.00000 81 -11.1275 2.00000 82 -11.1269 2.00000 83 -11.1195 2.00000 84 -11.1111 2.00000 85 -11.0992 2.00000 86 -11.0924 2.00000 87 -11.0757 2.00000 88 -11.0724 2.00000 89 -11.0485 2.00000 90 -11.0485 2.00000 91 -11.0459 2.00000 92 -11.0438 2.00000 93 -11.0349 2.00000 94 -11.0335 2.00000 95 -9.5651 2.00000 96 -9.3813 2.00000 97 -9.3324 2.00000 98 -9.1540 2.00000 99 -8.9864 2.00000 100 -8.8125 2.00000 101 -8.8040 2.00000 102 -8.6417 2.00000 103 -8.0237 2.00000 104 -7.9679 2.00000 105 -7.8138 2.00000 106 -7.8125 2.00000 107 -7.7580 2.00000 108 -7.7220 2.00000 109 -7.6875 2.00000 110 -7.6745 2.00000 111 -7.5913 2.00000 112 -7.5562 2.00000 113 -7.5355 2.00000 114 -7.4941 2.00000 115 -7.4628 2.00000 116 -7.4398 2.00000 117 -7.4237 2.00000 118 -7.4012 2.00000 119 -7.3598 2.00000 120 -7.3146 2.00000 121 -7.2838 2.00000 122 -7.2108 2.00000 123 -7.1581 2.00000 124 -7.1303 2.00000 125 -7.0470 2.00000 126 -6.9420 2.00000 127 -6.9398 2.00000 128 -6.9270 2.00000 129 -6.8393 2.00000 130 -6.7537 2.00000 131 -6.7036 2.00000 132 -6.6762 2.00000 133 -6.6566 2.00000 134 -6.5933 2.00000 135 -6.5570 2.00000 136 -6.5068 2.00000 137 -6.4230 2.00000 138 -6.3057 2.00000 139 -6.2886 2.00000 140 -6.2552 2.00000 141 -6.2440 2.00000 142 -6.1833 2.00000 143 -6.1355 2.00000 144 -6.0745 2.00000 145 -5.9245 2.00000 146 -5.8666 2.00000 147 -5.7148 2.00000 148 -5.6922 2.00000 149 -5.4155 2.00000 150 -5.3254 2.00000 151 -5.2648 2.00000 152 -5.2008 2.00000 153 -5.0498 2.00000 154 -4.9987 2.00000 155 -4.8960 2.00000 156 -4.7782 2.00000 157 -4.7388 2.00000 158 -4.7212 2.00000 159 -4.7032 2.00000 160 -4.6918 2.00000 161 -4.6132 2.00000 162 -4.5775 2.00000 163 -4.5412 2.00000 164 -4.4565 2.00000 165 -4.3211 2.00000 166 -4.3031 2.00000 167 -4.2455 2.00000 168 -4.2002 2.00000 169 -3.9042 2.00000 170 -3.8597 2.00000 171 -3.8220 2.00000 172 -3.7602 2.00000 173 -3.6835 2.00000 174 -3.6716 2.00000 175 -3.5512 2.00000 176 -3.5459 2.00000 177 -3.4270 2.00000 178 -3.4041 2.00000 179 -3.3357 2.00000 180 -3.3091 2.00000 181 -3.3041 2.00000 182 -3.2959 2.00000 183 -3.2720 2.00000 184 -3.2345 2.00000 185 -3.2141 2.00000 186 -3.1808 2.00000 187 -3.1526 2.00000 188 -3.1392 2.00000 189 -3.1252 2.00000 190 -3.1226 2.00000 191 -3.0781 2.00000 192 -3.0711 2.00000 193 -3.0575 2.00000 194 -3.0110 2.00000 195 -2.8900 2.00000 196 -2.8825 2.00000 197 -2.8315 2.00000 198 -2.7903 2.00000 199 -2.7854 2.00000 200 -2.7709 2.00000 201 -2.7337 2.00000 202 -2.7283 2.00000 203 -2.5922 2.00000 204 -2.5775 2.00000 205 -2.5607 2.00000 206 -2.5513 2.00000 207 -2.4744 2.00000 208 -2.4740 2.00000 209 -2.3876 2.00000 210 -2.3057 2.00000 211 -2.3009 2.00000 212 -2.2685 2.00000 213 -2.2578 2.00000 214 -2.2557 2.00000 215 -2.2476 2.00000 216 -2.2083 2.00000 217 -2.1610 2.00000 218 -2.1299 2.00000 219 -2.0101 2.00000 220 -1.9459 2.00000 221 -1.8804 2.00000 222 -1.8509 2.00000 223 -1.8416 2.00000 224 -1.8343 2.00000 225 -1.7814 2.00000 226 -1.7521 2.00000 227 -1.7385 2.00000 228 -1.7341 2.00000 229 -1.6303 2.00000 230 -1.6070 2.00000 231 -1.5963 2.00000 232 -1.5907 2.00000 233 -1.5405 2.00000 234 -1.5080 2.00000 235 -1.4430 2.00000 236 -1.4361 2.00000 237 -1.4187 2.00000 238 -1.3821 2.00000 239 -1.3804 2.00000 240 -1.3355 2.00000 241 -1.3278 2.00000 242 -1.3241 2.00000 243 -1.3177 2.00000 244 -1.2943 2.00000 245 -1.2484 2.00000 246 -1.2435 2.00000 247 -1.2219 2.00000 248 -1.1718 2.00000 249 -1.1499 2.00000 250 -1.1317 2.00000 251 -1.0829 2.00000 252 -1.0744 2.00000 253 -1.0715 2.00000 254 -1.0506 2.00000 255 -1.0148 2.00000 256 -0.9963 2.00000 257 -0.9825 2.00000 258 -0.9685 2.00000 259 -0.9653 2.00000 260 -0.9509 2.00000 261 -0.9468 2.00000 262 -0.9251 2.00000 263 -0.9077 2.00000 264 -0.8966 2.00000 265 -0.8207 2.00000 266 -0.7893 2.00000 267 -0.7838 2.00000 268 -0.7272 2.00000 269 -0.7071 2.00000 270 -0.6887 2.00000 271 -0.6638 2.00000 272 -0.6424 2.00000 273 -0.6362 2.00000 274 -0.6173 2.00000 275 -0.5783 2.00000 276 -0.5562 2.00000 277 -0.5113 2.00000 278 -0.4424 2.00000 279 -0.3708 2.00000 280 -0.3276 2.00000 281 5.4994 0.00000 282 5.6825 0.00000 283 5.8890 0.00000 284 5.8921 0.00000 285 6.1323 0.00000 286 6.1922 0.00000 287 6.3902 0.00000 288 6.7792 0.00000 289 6.9507 0.00000 290 6.9539 0.00000 291 7.1489 0.00000 292 7.1815 0.00000 293 7.2030 0.00000 294 7.2104 0.00000 295 7.3300 0.00000 296 7.3485 0.00000 297 7.4235 0.00000 298 7.4518 0.00000 299 7.5694 0.00000 300 7.5909 0.00000 301 7.6534 0.00000 302 7.6677 0.00000 303 7.7118 0.00000 304 7.7471 0.00000 305 7.7773 0.00000 306 7.8134 0.00000 307 7.8670 0.00000 308 7.8771 0.00000 309 7.8941 0.00000 310 7.9422 0.00000 311 7.9649 0.00000 312 8.0125 0.00000 313 8.0273 0.00000 314 8.0806 0.00000 315 8.1097 0.00000 316 8.1273 0.00000 317 8.1346 0.00000 318 8.1811 0.00000 319 8.1947 0.00000 320 8.2602 0.00000 321 8.2702 0.00000 322 8.3011 0.00000 323 8.3162 0.00000 324 8.3897 0.00000 325 8.4030 0.00000 326 8.4270 0.00000 327 8.5045 0.00000 328 8.5178 0.00000 329 8.5575 0.00000 330 8.6636 0.00000 331 8.6788 0.00000 332 8.6796 0.00000 333 8.7022 0.00000 334 8.7355 0.00000 335 8.7409 0.00000 336 8.8077 0.00000 337 8.8297 0.00000 338 8.8499 0.00000 339 8.8731 0.00000 340 8.9406 0.00000 341 8.9562 0.00000 342 8.9707 0.00000 343 8.9779 0.00000 344 9.0487 0.00000 345 9.0576 0.00000 346 9.0885 0.00000 347 9.1253 0.00000 348 9.1816 0.00000 349 9.2194 0.00000 350 9.2229 0.00000 351 9.2404 0.00000 352 9.2524 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.123 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.123 -2.142 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.759 0.000 -0.000 -16.512 0.000 -0.000 -0.001 -0.002 0.000 -16.760 0.001 0.000 -16.514 0.001 -0.001 -0.002 -0.000 0.001 -16.762 -0.000 0.001 -16.515 -0.000 -0.000 -16.512 0.000 -0.000 -16.262 0.000 -0.000 -0.001 -0.001 0.000 -16.514 0.001 0.000 -16.263 0.001 -0.001 -0.002 -0.000 0.001 -16.515 -0.000 0.001 -16.264 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.001 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.020 -0.029 0.000 0.020 0.030 0.000 0.000 0.000 -0.001 0.001 -0.007 0.216 0.000 0.091 0.033 0.000 -0.078 -0.017 0.000 0.000 0.003 0.000 -0.001 0.000 0.000 3.327 0.000 0.000 -1.300 0.000 0.000 0.032 0.014 0.000 0.000 0.000 -0.020 0.091 0.000 3.308 0.027 0.000 -1.298 -0.017 0.000 0.000 0.035 -0.016 -0.010 -0.029 0.033 0.000 0.027 3.181 0.000 -0.017 -1.181 0.000 0.000 -0.023 -0.013 -0.001 0.000 0.000 -1.300 0.000 0.000 1.285 0.000 0.000 -0.024 -0.012 0.000 0.000 0.000 0.020 -0.078 0.000 -1.298 -0.017 0.000 1.298 0.007 0.000 0.000 -0.028 0.016 0.009 0.030 -0.017 0.000 -0.017 -1.181 0.000 0.007 1.191 0.000 0.000 0.018 0.012 0.003 0.000 0.000 0.032 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.014 0.000 0.000 -0.012 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.016 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.010 -0.001 0.000 0.009 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985745 Edisp (eV): -12.58567 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.46590 1156.46590 1156.46590 Ewald -5221.71347 -8174.15108 -7476.87916 0.00000 -0.00000 437.63758 Hartree 5997.69961 3913.99868 4281.86233 -0.00002 -0.00004 298.36911 E(xc) -2509.84091 -2513.78434 -2512.02585 0.00014 0.00002 1.20637 Local -9060.84550 -4205.00626 -5127.18853 0.00175 0.00006 -709.44177 n-local -688.32685 -695.84232 -691.20227 -0.01502 0.00065 -1.02865 augment 157.48611 168.66070 158.17906 -0.00121 0.00010 -1.11509 Kinetic 10182.83776 10364.14093 10224.75773 0.06223 -0.00042 -25.91782 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.86012 -14.44964 -13.69825 -0.00000 0.00000 0.39486 ------------------------------------------------------------------------------------- Total -0.09748 0.03257 0.27096 0.00000 0.00000 0.10458 in kB -0.10460 0.03494 0.29075 0.00000 0.00000 0.11222 external pressure = 0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.11 direct lattice vectors reciprocal lattice vectors 19.680013875 0.000000000 -0.084577396 0.050832600 -0.062336814 0.004567123 9.840006938 8.020942436 -0.042288698 0.000000000 0.124673629 0.000000000 -0.850177626 0.000000000 9.462572980 0.000454347 0.000000000 0.105720323 length of vectors 19.680195615 12.695000687 9.500688890 0.080564820 0.124673629 0.105721300 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.789E-06 0.557E+02 0.130E+03 0.231E-10 -.563E+02 0.692E+00 0.000E+00 0.551E+00 0.197E-02 -.138E-06 -.763E-04 0.130E+03 -.789E-06 -.557E+02 -.130E+03 -.226E-10 0.563E+02 -.692E+00 0.000E+00 -.551E+00 -.197E-02 0.138E-06 0.763E-04 -.134E+03 -.208E-05 0.522E+02 0.133E+03 0.119E-10 -.528E+02 0.111E+01 0.000E+00 0.519E+00 0.177E-02 0.742E-07 -.232E-02 0.134E+03 0.208E-05 -.522E+02 -.133E+03 -.859E-11 0.528E+02 -.111E+01 0.000E+00 -.519E+00 -.177E-02 -.742E-07 0.232E-02 -.332E+02 -.761E+02 -.648E+02 0.328E+02 0.755E+02 0.655E+02 0.435E+00 0.602E+00 -.574E+00 0.136E-02 -.812E-04 -.165E-02 0.332E+02 -.761E+02 0.648E+02 -.328E+02 0.755E+02 -.655E+02 -.435E+00 0.602E+00 0.574E+00 -.136E-02 -.811E-04 0.165E-02 0.332E+02 0.761E+02 0.648E+02 -.328E+02 -.755E+02 -.655E+02 -.435E+00 -.602E+00 0.574E+00 -.136E-02 0.812E-04 0.165E-02 -.332E+02 0.761E+02 -.648E+02 0.328E+02 -.755E+02 0.655E+02 0.435E+00 -.602E+00 -.574E+00 0.136E-02 0.811E-04 -.165E-02 -.816E-12 0.410E-13 -.200E-11 0.113E-11 0.832E-12 0.172E-12 0.000E+00 0.000E+00 0.000E+00 -.515E-12 0.287E-13 -.106E-11 -.247E-13 0.212E-12 0.285E-13 0.174E-11 -.215E-11 -.719E-12 0.102E-26 0.000E+00 0.505E-28 0.743E-12 0.373E-12 -.384E-12 -.433E-13 -.598E-13 -.156E-13 -.320E-11 0.513E-13 -.110E-11 -.353E-27 0.000E+00 0.000E+00 -.492E-13 -.422E-12 0.755E-12 -.394E-12 -.367E-12 0.188E-11 -.320E-11 -.321E-11 0.548E-11 0.316E-27 0.000E+00 0.151E-27 0.884E-12 -.612E-12 -.197E-12 -.184E+01 0.491E+01 0.768E+01 0.177E+01 -.483E+01 -.844E+01 0.708E-01 -.626E-01 0.728E+00 0.675E-03 0.358E-03 0.168E-03 0.184E+01 0.491E+01 -.768E+01 -.177E+01 -.483E+01 0.844E+01 -.708E-01 -.626E-01 -.728E+00 -.675E-03 0.358E-03 -.168E-03 0.184E+01 -.491E+01 -.768E+01 -.177E+01 0.483E+01 0.844E+01 -.708E-01 0.626E-01 -.728E+00 -.675E-03 -.358E-03 -.168E-03 -.184E+01 -.491E+01 0.768E+01 0.177E+01 0.483E+01 -.844E+01 0.708E-01 0.626E-01 0.728E+00 0.675E-03 -.358E-03 0.168E-03 -.643E+02 -.521E+01 -.790E+00 0.635E+02 0.370E+01 0.212E+01 0.893E+00 0.151E+01 -.136E+01 0.801E-03 0.521E-03 -.561E-03 0.643E+02 -.521E+01 0.790E+00 -.635E+02 0.370E+01 -.212E+01 -.893E+00 0.151E+01 0.136E+01 -.801E-03 0.521E-03 0.561E-03 0.643E+02 0.521E+01 0.790E+00 -.635E+02 -.370E+01 -.212E+01 -.893E+00 -.151E+01 0.136E+01 -.801E-03 -.521E-03 0.561E-03 -.643E+02 0.521E+01 -.790E+00 0.635E+02 -.370E+01 0.212E+01 0.893E+00 -.151E+01 -.136E+01 0.801E-03 -.521E-03 -.561E-03 0.391E+02 0.497E+01 0.723E+01 -.412E+02 -.484E+01 -.652E+01 0.210E+01 -.128E+00 -.732E+00 -.208E-02 0.447E-03 -.404E-02 -.391E+02 0.497E+01 -.723E+01 0.412E+02 -.484E+01 0.652E+01 -.210E+01 -.128E+00 0.732E+00 0.208E-02 0.447E-03 0.404E-02 -.391E+02 -.497E+01 -.723E+01 0.412E+02 0.484E+01 0.652E+01 -.210E+01 0.128E+00 0.732E+00 0.208E-02 -.447E-03 0.404E-02 0.391E+02 -.497E+01 0.723E+01 -.412E+02 0.484E+01 -.652E+01 0.210E+01 0.128E+00 -.732E+00 -.208E-02 -.447E-03 -.404E-02 0.280E+02 -.543E-05 -.586E+02 -.285E+02 -.550E-11 0.589E+02 0.488E+00 0.000E+00 -.273E+00 -.529E-03 0.158E-06 0.278E-02 -.280E+02 0.543E-05 0.586E+02 0.285E+02 0.300E-11 -.589E+02 -.488E+00 0.000E+00 0.273E+00 0.529E-03 -.158E-06 -.278E-02 0.165E+02 -.255E-06 0.824E+02 -.167E+02 -.623E-11 -.830E+02 0.182E+00 0.000E+00 0.615E+00 -.437E-02 0.586E-06 0.592E-04 -.165E+02 0.255E-06 -.824E+02 0.167E+02 0.342E-11 0.830E+02 -.182E+00 0.000E+00 -.615E+00 0.437E-02 -.586E-06 -.592E-04 0.227E+02 -.839E+02 0.310E+02 -.229E+02 0.842E+02 -.315E+02 0.237E+00 -.157E+00 0.387E+00 0.264E-02 0.206E-02 0.721E-03 -.227E+02 -.839E+02 -.310E+02 0.229E+02 0.842E+02 0.315E+02 -.237E+00 -.157E+00 -.387E+00 -.264E-02 0.206E-02 -.721E-03 -.227E+02 0.839E+02 -.310E+02 0.229E+02 -.842E+02 0.315E+02 -.237E+00 0.157E+00 -.387E+00 -.264E-02 -.206E-02 -.721E-03 0.227E+02 0.839E+02 0.310E+02 -.229E+02 -.842E+02 -.315E+02 0.237E+00 0.157E+00 0.387E+00 0.264E-02 -.206E-02 0.721E-03 0.322E+02 -.206E+03 0.101E+03 -.424E+02 0.241E+03 -.120E+03 0.103E+02 -.349E+02 0.196E+02 0.627E-03 -.389E-03 0.941E-03 -.322E+02 -.206E+03 -.101E+03 0.424E+02 0.241E+03 0.120E+03 -.103E+02 -.349E+02 -.196E+02 -.627E-03 -.388E-03 -.941E-03 -.322E+02 0.206E+03 -.101E+03 0.424E+02 -.241E+03 0.120E+03 -.103E+02 0.349E+02 -.196E+02 -.627E-03 0.389E-03 -.941E-03 0.322E+02 0.206E+03 0.101E+03 -.424E+02 -.241E+03 -.120E+03 0.103E+02 0.349E+02 0.196E+02 0.627E-03 0.388E-03 0.941E-03 -.402E+01 0.219E+03 0.125E+03 -.558E+01 -.253E+03 -.148E+03 0.963E+01 0.346E+02 0.224E+02 0.209E-02 0.174E-03 0.120E-02 0.402E+01 0.219E+03 -.125E+03 0.558E+01 -.253E+03 0.148E+03 -.963E+01 0.346E+02 -.224E+02 -.209E-02 0.174E-03 -.120E-02 0.402E+01 -.219E+03 -.125E+03 0.558E+01 0.253E+03 0.148E+03 -.963E+01 -.346E+02 -.224E+02 -.209E-02 -.174E-03 -.120E-02 -.402E+01 -.219E+03 0.125E+03 -.558E+01 0.253E+03 -.148E+03 0.963E+01 -.346E+02 0.224E+02 0.209E-02 -.174E-03 0.120E-02 0.281E+02 -.665E+01 -.249E+03 -.425E+02 0.674E+01 0.292E+03 0.145E+02 -.118E+00 -.421E+02 0.136E-02 0.131E-03 -.137E-02 -.281E+02 -.665E+01 0.249E+03 0.425E+02 0.674E+01 -.292E+03 -.145E+02 -.118E+00 0.421E+02 -.136E-02 0.131E-03 0.137E-02 -.281E+02 0.665E+01 0.249E+03 0.425E+02 -.674E+01 -.292E+03 -.145E+02 0.118E+00 0.421E+02 -.136E-02 -.131E-03 0.137E-02 0.281E+02 0.665E+01 -.249E+03 -.425E+02 -.674E+01 0.292E+03 0.145E+02 0.118E+00 -.421E+02 0.136E-02 -.131E-03 -.137E-02 -.197E+02 -.204E+03 0.112E+03 0.118E+02 0.238E+03 -.130E+03 0.800E+01 -.339E+02 0.181E+02 0.135E-02 -.162E-03 0.119E-02 0.197E+02 -.204E+03 -.112E+03 -.118E+02 0.238E+03 0.130E+03 -.800E+01 -.339E+02 -.181E+02 -.135E-02 -.162E-03 -.119E-02 0.197E+02 0.204E+03 -.112E+03 -.118E+02 -.238E+03 0.130E+03 -.800E+01 0.339E+02 -.181E+02 -.135E-02 0.162E-03 -.119E-02 -.197E+02 0.204E+03 0.112E+03 0.118E+02 -.238E+03 -.130E+03 0.800E+01 0.339E+02 0.181E+02 0.135E-02 0.162E-03 0.119E-02 0.253E+02 0.198E+03 0.109E+03 -.364E+02 -.233E+03 -.127E+03 0.112E+02 0.342E+02 0.182E+02 0.232E-02 0.278E-02 0.702E-03 -.253E+02 0.198E+03 -.109E+03 0.364E+02 -.233E+03 0.127E+03 -.112E+02 0.342E+02 -.182E+02 -.231E-02 0.277E-02 -.702E-03 -.253E+02 -.198E+03 -.109E+03 0.364E+02 0.233E+03 0.127E+03 -.112E+02 -.342E+02 -.182E+02 -.232E-02 -.278E-02 -.702E-03 0.253E+02 -.198E+03 0.109E+03 -.364E+02 0.233E+03 -.127E+03 0.112E+02 -.342E+02 0.182E+02 0.231E-02 -.277E-02 0.702E-03 0.383E+02 0.194E+01 -.213E+03 -.496E+02 0.706E-01 0.251E+03 0.113E+02 -.202E+01 -.379E+02 0.297E-03 0.160E-03 0.409E-02 -.383E+02 0.194E+01 0.213E+03 0.496E+02 0.706E-01 -.251E+03 -.113E+02 -.202E+01 0.379E+02 -.297E-03 0.160E-03 -.409E-02 -.383E+02 -.194E+01 0.213E+03 0.496E+02 -.706E-01 -.251E+03 -.113E+02 0.202E+01 0.379E+02 -.297E-03 -.160E-03 -.409E-02 0.383E+02 -.194E+01 -.213E+03 -.496E+02 -.706E-01 0.251E+03 0.113E+02 0.202E+01 -.379E+02 0.297E-03 -.160E-03 0.409E-02 -.251E+03 -.475E+02 -.806E+01 0.292E+03 0.534E+02 0.112E+02 -.408E+02 -.596E+01 -.318E+01 -.173E-02 -.120E-03 -.376E-03 0.251E+03 -.475E+02 0.806E+01 -.292E+03 0.534E+02 -.112E+02 0.408E+02 -.596E+01 0.318E+01 0.173E-02 -.120E-03 0.376E-03 0.251E+03 0.475E+02 0.806E+01 -.292E+03 -.534E+02 -.112E+02 0.408E+02 0.596E+01 0.318E+01 0.173E-02 0.120E-03 0.376E-03 -.251E+03 0.475E+02 -.806E+01 0.292E+03 -.534E+02 0.112E+02 -.408E+02 0.596E+01 -.318E+01 -.173E-02 0.120E-03 -.376E-03 -.266E+03 0.181E+02 0.313E+01 0.312E+03 -.188E+02 -.264E+01 -.467E+02 0.727E+00 -.514E+00 0.248E-03 -.410E-03 0.622E-03 0.266E+03 0.181E+02 -.313E+01 -.312E+03 -.188E+02 0.264E+01 0.467E+02 0.727E+00 0.514E+00 -.248E-03 -.410E-03 -.622E-03 0.266E+03 -.181E+02 -.313E+01 -.312E+03 0.188E+02 0.264E+01 0.467E+02 -.727E+00 0.514E+00 -.248E-03 0.410E-03 -.622E-03 -.266E+03 -.181E+02 0.313E+01 0.312E+03 0.188E+02 -.264E+01 -.467E+02 -.727E+00 -.514E+00 0.248E-03 0.410E-03 0.622E-03 0.202E+01 -.106E-04 -.115E+03 -.135E+02 -.896E-11 0.810E+02 0.115E+02 0.000E+00 0.345E+02 -.287E-02 0.577E-08 0.384E-02 -.202E+01 0.106E-04 0.115E+03 0.135E+02 -.261E-11 -.810E+02 -.115E+02 0.000E+00 -.345E+02 0.287E-02 -.577E-08 -.384E-02 0.396E+01 0.680E-05 -.119E+03 -.101E+02 0.183E-11 0.860E+02 0.613E+01 0.000E+00 0.326E+02 0.225E-02 0.211E-06 -.387E-03 -.396E+01 -.680E-05 0.119E+03 0.101E+02 0.255E-11 -.860E+02 -.613E+01 0.000E+00 -.326E+02 -.225E-02 -.211E-06 0.387E-03 0.208E+02 0.564E+02 0.836E+00 -.235E+02 -.244E+02 -.121E+02 0.275E+01 -.320E+02 0.113E+02 -.605E-03 -.505E-03 -.609E-03 -.208E+02 0.564E+02 -.836E+00 0.235E+02 -.244E+02 0.121E+02 -.275E+01 -.320E+02 -.113E+02 0.605E-03 -.505E-03 0.609E-03 -.208E+02 -.564E+02 -.836E+00 0.235E+02 0.244E+02 0.121E+02 -.275E+01 0.320E+02 -.113E+02 0.605E-03 0.505E-03 0.609E-03 0.208E+02 -.564E+02 0.836E+00 -.235E+02 0.244E+02 -.121E+02 0.275E+01 0.320E+02 0.113E+02 -.605E-03 0.505E-03 -.609E-03 0.160E+02 -.106E+03 0.158E+03 -.504E+02 0.984E+02 -.178E+03 0.344E+02 0.752E+01 0.193E+02 -.129E-02 -.182E-02 -.181E-02 -.160E+02 -.106E+03 -.158E+03 0.504E+02 0.984E+02 0.178E+03 -.344E+02 0.752E+01 -.193E+02 0.129E-02 -.182E-02 0.181E-02 -.160E+02 0.106E+03 -.158E+03 0.504E+02 -.984E+02 0.178E+03 -.344E+02 -.752E+01 -.193E+02 0.129E-02 0.182E-02 0.181E-02 0.160E+02 0.106E+03 0.158E+03 -.504E+02 -.984E+02 -.178E+03 0.344E+02 -.752E+01 0.193E+02 -.129E-02 0.182E-02 -.181E-02 0.222E+02 0.146E+03 0.234E+02 -.557E+02 -.137E+03 -.985E+01 0.335E+02 -.808E+01 -.136E+02 0.302E-02 -.150E-02 -.403E-02 -.222E+02 0.146E+03 -.234E+02 0.557E+02 -.137E+03 0.985E+01 -.335E+02 -.808E+01 0.136E+02 -.302E-02 -.150E-02 0.402E-02 -.222E+02 -.146E+03 -.234E+02 0.557E+02 0.137E+03 0.985E+01 -.335E+02 0.808E+01 0.136E+02 -.302E-02 0.150E-02 0.403E-02 0.222E+02 -.146E+03 0.234E+02 -.557E+02 0.137E+03 -.985E+01 0.335E+02 0.808E+01 -.136E+02 0.302E-02 0.150E-02 -.402E-02 -.188E+02 0.371E+02 -.285E+02 0.396E+02 -.151E+02 0.409E+02 -.207E+02 -.220E+02 -.124E+02 -.421E-03 -.527E-03 0.114E-02 0.188E+02 0.371E+02 0.285E+02 -.396E+02 -.151E+02 -.409E+02 0.207E+02 -.220E+02 0.124E+02 0.421E-03 -.527E-03 -.114E-02 0.188E+02 -.371E+02 0.285E+02 -.396E+02 0.151E+02 -.409E+02 0.207E+02 0.220E+02 0.124E+02 0.421E-03 0.527E-03 -.114E-02 -.188E+02 -.371E+02 -.285E+02 0.396E+02 0.151E+02 0.409E+02 -.207E+02 0.220E+02 -.124E+02 -.421E-03 0.527E-03 0.114E-02 0.295E+02 0.163E-04 -.520E+02 -.581E+02 0.878E-12 0.292E+02 0.285E+02 -.271E-19 0.228E+02 -.238E-03 -.850E-07 0.663E-03 -.295E+02 -.163E-04 0.520E+02 0.581E+02 0.104E-11 -.292E+02 -.285E+02 0.271E-19 -.228E+02 0.238E-03 0.850E-07 -.663E-03 -.694E+02 -.467E-05 -.421E+02 0.772E+02 -.162E-11 0.442E+02 -.778E+01 0.000E+00 -.203E+01 0.553E-04 -.454E-07 0.384E-03 0.694E+02 0.467E-05 0.421E+02 -.772E+02 -.772E-12 -.442E+02 0.778E+01 0.000E+00 0.203E+01 -.553E-04 0.454E-07 -.384E-03 0.387E+02 -.205E-05 -.864E+02 -.434E+02 -.144E-11 0.935E+02 0.471E+01 -.169E-20 -.705E+01 0.231E-03 -.298E-07 0.230E-03 -.387E+02 0.205E-05 0.864E+02 0.434E+02 0.217E-12 -.935E+02 -.471E+01 0.169E-20 0.705E+01 -.231E-03 0.298E-07 -.230E-03 -.552E+02 0.601E-05 -.379E+02 0.621E+02 0.263E-13 0.404E+02 -.698E+01 0.000E+00 -.248E+01 0.627E-03 0.625E-07 0.299E-04 0.552E+02 -.601E-05 0.379E+02 -.621E+02 0.341E-12 -.404E+02 0.698E+01 0.000E+00 0.248E+01 -.627E-03 -.625E-07 -.299E-04 0.457E+02 -.137E-06 -.926E+02 -.506E+02 0.217E-12 0.995E+02 0.492E+01 0.000E+00 -.685E+01 -.116E-03 0.380E-08 0.397E-03 -.457E+02 0.137E-06 0.926E+02 0.506E+02 0.423E-12 -.995E+02 -.492E+01 0.000E+00 0.685E+01 0.116E-03 -.380E-08 -.397E-03 -.356E+02 0.276E+02 -.487E+02 0.399E+02 -.295E+02 0.539E+02 -.432E+01 0.190E+01 -.515E+01 -.121E-03 -.740E-04 -.125E-03 0.356E+02 0.276E+02 0.487E+02 -.399E+02 -.295E+02 -.539E+02 0.432E+01 0.190E+01 0.515E+01 0.121E-03 -.740E-04 0.125E-03 0.356E+02 -.276E+02 0.487E+02 -.399E+02 0.295E+02 -.539E+02 0.432E+01 -.190E+01 0.515E+01 0.121E-03 0.740E-04 0.125E-03 -.356E+02 -.276E+02 -.487E+02 0.399E+02 0.295E+02 0.539E+02 -.432E+01 -.190E+01 -.515E+01 -.121E-03 0.740E-04 -.125E-03 0.428E+02 0.663E+02 0.175E+02 -.474E+02 -.724E+02 -.190E+02 0.457E+01 0.611E+01 0.159E+01 -.218E-04 -.190E-03 -.119E-03 -.428E+02 0.663E+02 -.175E+02 0.474E+02 -.724E+02 0.190E+02 -.457E+01 0.611E+01 -.159E+01 0.219E-04 -.190E-03 0.119E-03 -.428E+02 -.663E+02 -.175E+02 0.474E+02 0.724E+02 0.190E+02 -.457E+01 -.611E+01 -.159E+01 0.218E-04 0.190E-03 0.119E-03 0.428E+02 -.663E+02 0.175E+02 -.474E+02 0.724E+02 -.190E+02 0.457E+01 -.611E+01 0.159E+01 -.219E-04 0.190E-03 -.119E-03 -.631E+02 -.195E+02 0.449E+02 0.701E+02 0.193E+02 -.483E+02 -.701E+01 0.227E+00 0.337E+01 -.777E-03 -.118E-03 0.361E-03 0.631E+02 -.195E+02 -.449E+02 -.701E+02 0.193E+02 0.483E+02 0.701E+01 0.227E+00 -.337E+01 0.777E-03 -.117E-03 -.361E-03 0.631E+02 0.195E+02 -.449E+02 -.701E+02 -.193E+02 0.483E+02 0.701E+01 -.227E+00 -.337E+01 0.777E-03 0.118E-03 -.361E-03 -.631E+02 0.195E+02 0.449E+02 0.701E+02 -.193E+02 -.483E+02 -.701E+01 -.227E+00 0.337E+01 -.777E-03 0.117E-03 0.361E-03 -.172E+02 -.459E+02 -.233E+02 0.183E+02 0.495E+02 0.303E+02 -.104E+01 -.362E+01 -.692E+01 -.125E-03 -.450E-03 -.389E-03 0.172E+02 -.459E+02 0.233E+02 -.183E+02 0.495E+02 -.303E+02 0.104E+01 -.362E+01 0.692E+01 0.125E-03 -.450E-03 0.389E-03 0.172E+02 0.459E+02 0.233E+02 -.183E+02 -.495E+02 -.303E+02 0.104E+01 0.362E+01 0.692E+01 0.125E-03 0.450E-03 0.389E-03 -.172E+02 0.459E+02 -.233E+02 0.183E+02 -.495E+02 0.303E+02 -.104E+01 0.362E+01 -.692E+01 -.125E-03 0.450E-03 -.389E-03 -.333E+02 0.154E+02 0.587E+02 0.365E+02 -.128E+02 -.657E+02 -.312E+01 -.265E+01 0.697E+01 0.735E-03 0.695E-04 -.876E-03 0.333E+02 0.154E+02 -.587E+02 -.365E+02 -.128E+02 0.657E+02 0.312E+01 -.265E+01 -.697E+01 -.734E-03 0.694E-04 0.876E-03 0.333E+02 -.154E+02 -.587E+02 -.365E+02 0.128E+02 0.657E+02 0.312E+01 0.265E+01 -.697E+01 -.735E-03 -.695E-04 0.876E-03 -.333E+02 -.154E+02 0.587E+02 0.365E+02 0.128E+02 -.657E+02 -.312E+01 0.265E+01 0.697E+01 0.734E-03 -.694E-04 -.876E-03 -.436E+02 0.672E+02 -.127E+02 0.483E+02 -.731E+02 0.156E+02 -.472E+01 0.587E+01 -.291E+01 0.955E-03 -.131E-02 -.137E-03 0.436E+02 0.672E+02 0.127E+02 -.483E+02 -.731E+02 -.156E+02 0.472E+01 0.587E+01 0.291E+01 -.954E-03 -.131E-02 0.137E-03 0.436E+02 -.672E+02 0.127E+02 -.483E+02 0.731E+02 -.156E+02 0.472E+01 -.587E+01 0.291E+01 -.955E-03 0.131E-02 0.137E-03 -.436E+02 -.672E+02 -.127E+02 0.483E+02 0.731E+02 0.156E+02 -.472E+01 -.587E+01 -.291E+01 0.954E-03 0.131E-02 -.137E-03 -.989E+00 0.805E+02 -.488E+01 0.151E+01 -.881E+02 0.454E+01 -.549E+00 0.764E+01 0.343E+00 -.815E-04 -.115E-03 0.153E-03 0.989E+00 0.805E+02 0.488E+01 -.151E+01 -.881E+02 -.454E+01 0.549E+00 0.764E+01 -.343E+00 0.815E-04 -.115E-03 -.153E-03 0.989E+00 -.805E+02 0.488E+01 -.151E+01 0.881E+02 -.454E+01 0.549E+00 -.764E+01 -.343E+00 0.815E-04 0.115E-03 -.153E-03 -.989E+00 -.805E+02 -.488E+01 0.151E+01 0.881E+02 0.454E+01 -.549E+00 -.764E+01 0.343E+00 -.815E-04 0.115E-03 0.153E-03 0.427E+02 -.106E+02 0.221E+02 -.491E+02 0.123E+02 -.260E+02 0.644E+01 -.173E+01 0.397E+01 -.174E-03 -.680E-04 0.185E-04 -.427E+02 -.106E+02 -.221E+02 0.491E+02 0.123E+02 0.260E+02 -.644E+01 -.173E+01 -.397E+01 0.174E-03 -.680E-04 -.184E-04 -.427E+02 0.106E+02 -.221E+02 0.491E+02 -.123E+02 0.260E+02 -.644E+01 0.173E+01 -.397E+01 0.174E-03 0.680E-04 -.185E-04 0.427E+02 0.106E+02 0.221E+02 -.491E+02 -.123E+02 -.260E+02 0.644E+01 0.173E+01 0.397E+01 -.174E-03 0.680E-04 0.184E-04 -.593E+02 0.509E-05 0.176E+02 0.663E+02 0.431E-12 -.202E+02 -.696E+01 0.000E+00 0.261E+01 0.662E-04 0.280E-07 -.158E-03 0.593E+02 -.509E-05 -.176E+02 -.663E+02 -.611E-14 0.202E+02 0.696E+01 0.000E+00 -.261E+01 -.662E-04 -.280E-07 0.158E-03 0.129E+02 0.154E-05 -.802E+02 -.133E+02 0.242E-12 0.883E+02 0.392E+00 0.212E-21 -.811E+01 0.196E-03 0.378E-08 -.997E-04 -.129E+02 -.154E-05 0.802E+02 0.133E+02 0.609E-12 -.883E+02 -.392E+00 -.212E-21 0.811E+01 -.196E-03 -.378E-08 0.997E-04 ----------------------------------------------------------------------------------------------- -.230E-10 0.342E-10 -.103E-09 0.121E-12 -.224E-12 -.540E-12 -.265E-13 -.888E-15 -.888E-14 -.303E-11 -.319E-10 -.509E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35250 0.00000 3.85938 -0.005751 -0.000000 -0.001224 5.47734 0.00000 5.51862 0.005751 -0.000000 0.001224 2.97040 0.00000 8.96953 0.006566 -0.000000 -0.023293 15.85944 0.00000 0.40847 -0.006566 -0.000000 0.023293 22.80239 4.93145 7.86228 0.007639 -0.002539 0.003701 15.70746 4.93145 1.43114 -0.007639 -0.002539 -0.003701 5.86745 3.08950 1.47343 -0.007639 0.002539 -0.003701 12.96239 3.08950 7.90457 0.007639 0.002539 0.003701 9.41492 0.00000 4.68900 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.49491 4.01047 4.71014 0.000000 -0.000000 -0.000000 14.33492 4.01047 4.66785 0.000000 -0.000000 -0.000000 19.47700 3.99438 2.20575 0.006465 -0.003537 -0.000191 19.03285 3.99438 7.08767 -0.006465 -0.003537 0.000191 9.19285 4.02657 7.12996 -0.006465 0.003537 0.000191 9.63699 4.02657 2.24804 0.006465 0.003537 -0.000191 21.12824 5.31091 4.81319 0.005127 -0.002107 -0.014382 17.38161 5.31091 4.48023 -0.005127 -0.002107 0.014382 7.54160 2.71003 4.52251 -0.005127 0.002107 0.014382 11.28824 2.71003 4.85548 0.005127 0.002107 -0.014382 16.89723 2.73215 9.23324 -0.023395 0.003026 -0.016172 21.61263 2.73215 0.06018 0.023395 0.003026 0.016172 11.77262 5.28879 0.10247 0.023395 -0.003026 0.016172 7.05722 5.28879 9.27553 -0.023395 -0.003026 -0.016172 3.74630 0.00000 2.73219 0.008844 -0.000000 -0.008244 15.08354 0.00000 6.64581 -0.008844 -0.000000 0.008244 2.14644 0.00000 5.97203 0.012588 -0.000000 -0.007908 16.68340 0.00000 3.40597 -0.012588 -0.000000 0.007908 23.17215 6.24828 1.14153 -0.007705 0.006222 0.002476 15.33770 6.24828 8.15188 0.007705 0.006222 -0.002476 5.49769 1.77266 8.19417 0.007705 -0.006222 -0.002476 13.33214 1.77266 1.18382 -0.007705 -0.006222 0.002476 20.28328 3.84292 8.65661 -0.005389 0.013647 -0.027336 18.22657 3.84292 0.63681 0.005389 0.013647 0.027336 8.38657 4.17802 0.67910 0.005389 -0.013647 0.027336 10.44327 4.17802 8.69890 -0.005389 -0.013647 -0.027336 20.68376 4.17486 3.96211 0.012324 0.019795 -0.003942 17.82609 4.17486 5.33130 -0.012324 0.019795 0.003942 7.98608 3.84608 5.37359 -0.012324 -0.019795 0.003942 10.84375 3.84608 4.00440 0.012324 -0.019795 -0.003942 20.56225 5.17619 6.16664 0.001180 -0.003030 -0.003842 17.94760 5.17619 3.12678 -0.001180 -0.003030 0.003842 8.10759 2.84475 3.16906 -0.001180 0.003030 0.003842 10.72224 2.84475 6.20893 0.001180 0.003030 -0.003842 20.69483 6.60442 4.18307 0.019016 -0.021952 0.009055 17.81502 6.60442 5.11035 -0.019016 -0.021952 -0.009055 7.97501 1.41652 5.15264 -0.019016 0.021952 -0.009055 10.85483 1.41652 4.22536 0.019016 0.021952 0.009055 20.25379 1.43426 8.99347 0.002692 -0.011563 -0.012792 18.25606 1.43426 0.29995 -0.002692 -0.011563 0.012792 8.41605 6.58668 0.34224 -0.002692 0.011563 0.012792 10.41378 6.58668 9.03576 0.002692 0.011563 -0.012792 21.09842 2.96502 1.45026 -0.022884 -0.006136 0.017847 17.41143 2.96502 7.84315 0.022884 -0.006136 -0.017847 7.57143 5.05592 7.88544 0.022884 0.006136 -0.017847 11.25841 5.05592 1.49255 -0.022884 0.006136 0.017847 22.61511 5.36017 4.89389 -0.026502 0.016143 -0.009584 15.89474 5.36017 4.39953 0.026502 0.016143 0.009584 6.05473 2.66078 4.44182 0.026502 -0.016143 0.009584 12.77510 2.66078 4.93618 -0.026502 -0.016143 -0.009584 3.40556 2.70282 0.15546 0.006659 0.003868 0.003270 15.42428 2.70282 9.22254 -0.006659 0.003868 -0.003270 25.26428 5.31812 9.18025 -0.006659 -0.003868 -0.003270 13.24557 5.31812 0.11317 0.006659 -0.003868 0.003270 0.59133 0.00000 1.99981 0.001737 -0.000000 0.012067 18.23850 0.00000 7.37818 -0.001737 -0.000000 -0.012067 9.96760 0.00000 6.64269 0.005500 -0.000000 -0.000529 8.86223 0.00000 2.73531 -0.005500 -0.000000 0.000529 3.63973 2.74122 6.11496 -0.017971 0.005197 -0.012641 15.19010 2.74122 3.26304 0.017971 0.005197 0.012641 25.03011 5.27972 3.22075 0.017971 -0.005197 0.012641 13.47974 5.27972 6.07267 -0.017971 -0.005197 -0.012641 20.19462 5.82637 1.56370 0.011870 -0.010469 -0.017503 18.31523 5.82637 7.72972 -0.011870 -0.010469 0.017503 8.47522 2.19457 7.77201 -0.011870 0.010469 0.017503 10.35461 2.19457 1.60599 0.011870 0.010469 -0.017503 19.81251 2.39017 6.02874 0.000913 0.007607 -0.005597 18.69734 2.39017 3.26468 -0.000913 0.007607 0.005597 8.85733 5.63077 3.30697 -0.000913 -0.007607 0.005597 9.97251 5.63077 6.07103 0.000913 -0.007607 -0.005597 3.58008 3.00557 3.19810 -0.011538 0.012731 -0.004266 15.24975 3.00557 6.17989 0.011538 0.012731 0.004266 25.08976 5.01537 6.13760 0.011538 -0.012731 0.004266 13.42009 5.01537 3.15582 -0.011538 -0.012731 -0.004266 12.31414 0.00000 7.80642 0.000928 -0.000000 0.004371 6.51570 0.00000 1.57157 -0.000928 -0.000000 -0.004371 1.53694 0.00000 2.26725 -0.030158 -0.000000 0.004618 17.29290 0.00000 7.11075 0.030158 -0.000000 -0.004618 0.06554 0.00000 2.81544 -0.014079 -0.000000 0.012475 18.76429 0.00000 6.56255 0.014079 -0.000000 -0.012475 10.90256 0.00000 6.99221 -0.001035 -0.000000 0.027573 7.92727 0.00000 2.38578 0.001035 -0.000000 -0.027573 9.40610 0.00000 7.43599 -0.000123 -0.000000 0.000508 9.42374 0.00000 1.94200 0.000123 -0.000000 -0.000508 4.25775 2.44413 6.85335 0.002196 -0.005033 -0.003128 14.57209 2.44413 2.52465 -0.002196 -0.005033 0.003128 24.41209 5.57681 2.48236 -0.002196 0.005033 0.003128 14.09776 5.57681 6.81106 0.002196 0.005033 -0.003128 3.07229 1.95567 5.92200 -0.006166 0.011488 0.003892 15.75754 1.95567 3.45600 0.006166 0.011488 -0.003892 25.59755 6.06527 3.41371 0.006166 -0.011488 -0.003892 12.91230 6.06527 5.87971 -0.006166 -0.011488 0.003892 21.09752 5.80137 1.15800 -0.019995 -0.011872 -0.012602 17.41233 5.80137 8.13541 0.019995 -0.011872 0.012602 7.57232 2.21957 8.17770 0.019995 0.011872 0.012602 11.25752 2.21957 1.20029 -0.019995 0.011872 -0.012602 20.34789 6.27643 2.42920 0.010557 0.010536 0.005385 18.16196 6.27643 6.86422 -0.010557 0.010536 -0.005385 8.32196 1.74452 6.90651 -0.010557 -0.010536 -0.005385 10.50788 1.74452 2.47149 0.010557 -0.010536 0.005385 20.21232 2.70241 5.18549 0.000413 -0.001531 0.007343 18.29753 2.70241 4.10793 -0.000413 -0.001531 -0.007343 8.45752 5.31853 4.15022 -0.000413 0.001531 -0.007343 10.37232 5.31853 5.22778 0.000413 0.001531 0.007343 20.40247 1.68206 6.36800 -0.004037 -0.011317 0.015206 18.10738 1.68206 2.92542 0.004037 -0.011317 -0.015206 8.26737 6.33888 2.96770 0.004037 0.011317 -0.015206 10.56247 6.33888 6.41029 -0.004037 0.011317 0.015206 3.64326 2.01870 3.14815 0.003087 0.000994 0.005715 15.18658 2.01870 6.22985 -0.003087 0.000994 -0.005715 25.02659 6.00225 6.18756 -0.003087 -0.000994 -0.005715 13.48326 6.00225 3.10586 0.003087 -0.000994 0.005715 22.43473 3.21364 2.60388 0.002224 -0.011747 0.007510 16.07512 3.21364 6.68954 -0.002224 -0.011747 -0.007510 6.23511 4.80730 6.73183 -0.002224 0.011747 -0.007510 12.59473 4.80730 2.64617 0.002224 0.011747 0.007510 13.25597 0.00000 7.48771 -0.008370 -0.000000 0.011986 5.57387 0.00000 1.89028 0.008370 -0.000000 -0.011986 12.29801 0.00000 8.78768 -0.009725 -0.000000 0.012548 6.53182 0.00000 0.59031 0.009725 -0.000000 -0.012548 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3064607457 eV energy without entropy= -689.3064607457 energy(sigma->0) = -689.30646075 d Force = 0.6688203E-03[ 0.540E-03, 0.797E-03] d Energy = 0.7592523E-03-0.904E-04 d Force = 0.9352277E+00[ 0.935E+00, 0.935E+00] d Ewald = 0.3365062E+00 0.599E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000759 1 .order -0.000685 -0.000818 -0.000552 (g-gl).g = 0.351E-02 g.g = 0.347E-02 gl.gl = 0.268E-02 g(Force) = 0.337E-02 g(Stress)= 0.997E-04 ortho =-0.220E-03 gamma = 1.31068 trial = 0.25758 opt step = 0.40470 (harmonic = 0.79094) maximal distance =0.00422985 next E = -689.306632 (d E = -0.00093) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7613734E-03 (-0.7302120E-02) number of electron 560.0000052 magnetization augmentation part 35.1285214 magnetization free energy = -0.676721557022E+03 energy without entropy= -0.676721557022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1321630E-03 (-0.1610239E-03) number of electron 560.0000052 magnetization augmentation part 35.1274061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9921 0.9921 free energy = -0.676721689185E+03 energy without entropy= -0.676721689185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.8901909E-05 (-0.3124349E-05) number of electron 560.0000052 magnetization augmentation part 35.1274061 magnetization free energy = -0.676721680283E+03 energy without entropy= -0.676721680283E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3915 2 -35.3915 3 -34.8659 4 -34.8659 5 -34.8151 6 -34.8151 7 -34.8151 8 -34.8151 9 -38.9943 10 -38.7526 11 -38.8969 12 -38.8969 13 -38.8626 14 -38.8626 15 -38.8626 16 -38.8626 17 -95.1181 18 -95.1181 19 -95.1181 20 -95.1181 21 -94.6093 22 -94.6093 23 -94.6093 24 -94.6093 25 -93.8068 26 -93.8068 27 -93.5084 28 -93.5084 29 -93.1303 30 -93.1303 31 -93.1303 32 -93.1303 33 -74.2163 34 -74.2163 35 -74.2163 36 -74.2163 37 -74.6744 38 -74.6744 39 -74.6744 40 -74.6744 41 -74.5641 42 -74.5641 43 -74.5641 44 -74.5641 45 -74.8092 46 -74.8092 47 -74.8092 48 -74.8092 49 -74.2373 50 -74.2373 51 -74.2373 52 -74.2373 53 -74.3074 54 -74.3074 55 -74.3074 56 -74.3074 57 -74.6945 58 -74.6945 59 -74.6945 60 -74.6945 61 -73.9583 62 -73.9583 63 -73.9583 64 -73.9583 65 -74.9827 66 -74.9827 67 -74.8019 68 -74.8019 69 -75.0661 70 -75.0661 71 -75.0661 72 -75.0661 73 -74.6622 74 -74.6622 75 -74.6622 76 -74.6622 77 -75.1098 78 -75.1098 79 -75.1098 80 -75.1098 81 -74.9339 82 -74.9339 83 -74.9339 84 -74.9339 85 -75.0472 86 -75.0472 87 -38.5058 88 -38.5058 89 -38.9459 90 -38.9459 91 -37.9702 92 -37.9702 93 -38.8514 94 -38.8514 95 -38.1437 96 -38.1437 97 -38.1437 98 -38.1437 99 -38.6395 100 -38.6396 101 -38.6395 102 -38.6396 103 -38.0274 104 -38.0274 105 -38.0274 106 -38.0274 107 -38.3125 108 -38.3126 109 -38.3125 110 -38.3126 111 -38.6686 112 -38.6686 113 -38.6686 114 -38.6686 115 -38.6665 116 -38.6665 117 -38.6665 118 -38.6665 119 -38.4343 120 -38.4343 121 -38.4343 122 -38.4343 123 -38.1693 124 -38.1693 125 -38.1693 126 -38.1693 127 -38.5122 128 -38.5122 129 -38.7209 130 -38.7209 E-fermi : -0.0539 XC(G=0): -8.6420 alpha+bet : -7.8902 Fermi energy: -0.0539238749 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1127 2.00000 2 -28.1127 2.00000 3 -27.6121 2.00000 4 -27.6119 2.00000 5 -27.5546 2.00000 6 -27.5545 2.00000 7 -27.5479 2.00000 8 -27.5479 2.00000 9 -23.5703 2.00000 10 -23.5603 2.00000 11 -23.4951 2.00000 12 -23.4915 2.00000 13 -23.0505 2.00000 14 -23.0454 2.00000 15 -22.9934 2.00000 16 -22.9889 2.00000 17 -19.9288 2.00000 18 -19.9082 2.00000 19 -19.8581 2.00000 20 -19.8461 2.00000 21 -19.7963 2.00000 22 -19.7935 2.00000 23 -19.7661 2.00000 24 -19.7270 2.00000 25 -19.6765 2.00000 26 -19.6743 2.00000 27 -19.6577 2.00000 28 -19.6319 2.00000 29 -19.6227 2.00000 30 -19.6184 2.00000 31 -19.5800 2.00000 32 -19.5761 2.00000 33 -19.5585 2.00000 34 -19.5543 2.00000 35 -19.5368 2.00000 36 -19.4975 2.00000 37 -19.3676 2.00000 38 -19.3509 2.00000 39 -19.3283 2.00000 40 -19.3116 2.00000 41 -19.3115 2.00000 42 -19.3030 2.00000 43 -19.2551 2.00000 44 -19.2463 2.00000 45 -19.2371 2.00000 46 -19.2289 2.00000 47 -19.1977 2.00000 48 -19.1969 2.00000 49 -19.1496 2.00000 50 -19.1356 2.00000 51 -18.9103 2.00000 52 -18.8674 2.00000 53 -18.8458 2.00000 54 -18.8236 2.00000 55 -18.8151 2.00000 56 -18.8043 2.00000 57 -18.7772 2.00000 58 -18.7754 2.00000 59 -18.7392 2.00000 60 -18.7299 2.00000 61 -18.6883 2.00000 62 -18.6740 2.00000 63 -13.4817 2.00000 64 -13.4806 2.00000 65 -13.1166 2.00000 66 -13.1142 2.00000 67 -12.9055 2.00000 68 -12.9024 2.00000 69 -12.7650 2.00000 70 -12.7625 2.00000 71 -11.6327 2.00000 72 -11.6323 2.00000 73 -11.6120 2.00000 74 -11.6097 2.00000 75 -11.5755 2.00000 76 -11.5754 2.00000 77 -11.1713 2.00000 78 -11.1636 2.00000 79 -11.1484 2.00000 80 -11.1414 2.00000 81 -11.1283 2.00000 82 -11.1275 2.00000 83 -11.1203 2.00000 84 -11.1090 2.00000 85 -11.0986 2.00000 86 -11.0935 2.00000 87 -11.0761 2.00000 88 -11.0730 2.00000 89 -11.0498 2.00000 90 -11.0470 2.00000 91 -11.0465 2.00000 92 -11.0448 2.00000 93 -11.0354 2.00000 94 -11.0341 2.00000 95 -9.5952 2.00000 96 -9.4099 2.00000 97 -9.3573 2.00000 98 -9.1837 2.00000 99 -8.9785 2.00000 100 -8.7432 2.00000 101 -8.7382 2.00000 102 -8.6174 2.00000 103 -8.0660 2.00000 104 -7.9863 2.00000 105 -7.7838 2.00000 106 -7.7703 2.00000 107 -7.7571 2.00000 108 -7.7461 2.00000 109 -7.6770 2.00000 110 -7.6676 2.00000 111 -7.5597 2.00000 112 -7.5570 2.00000 113 -7.5057 2.00000 114 -7.4964 2.00000 115 -7.4817 2.00000 116 -7.4642 2.00000 117 -7.4212 2.00000 118 -7.4179 2.00000 119 -7.3872 2.00000 120 -7.2768 2.00000 121 -7.2709 2.00000 122 -7.2410 2.00000 123 -7.1525 2.00000 124 -7.1267 2.00000 125 -7.0653 2.00000 126 -7.0147 2.00000 127 -6.9873 2.00000 128 -6.8388 2.00000 129 -6.8386 2.00000 130 -6.7291 2.00000 131 -6.6966 2.00000 132 -6.6794 2.00000 133 -6.6700 2.00000 134 -6.6154 2.00000 135 -6.5656 2.00000 136 -6.5550 2.00000 137 -6.4156 2.00000 138 -6.3522 2.00000 139 -6.2736 2.00000 140 -6.2575 2.00000 141 -6.2356 2.00000 142 -6.1156 2.00000 143 -6.1131 2.00000 144 -6.1054 2.00000 145 -5.9006 2.00000 146 -5.8914 2.00000 147 -5.7153 2.00000 148 -5.6786 2.00000 149 -5.4369 2.00000 150 -5.3875 2.00000 151 -5.2373 2.00000 152 -5.2068 2.00000 153 -5.0210 2.00000 154 -4.9426 2.00000 155 -4.9414 2.00000 156 -4.8047 2.00000 157 -4.7958 2.00000 158 -4.7516 2.00000 159 -4.6539 2.00000 160 -4.6394 2.00000 161 -4.6124 2.00000 162 -4.5509 2.00000 163 -4.5132 2.00000 164 -4.4807 2.00000 165 -4.3506 2.00000 166 -4.3420 2.00000 167 -4.1539 2.00000 168 -4.1344 2.00000 169 -3.9082 2.00000 170 -3.7992 2.00000 171 -3.7989 2.00000 172 -3.7771 2.00000 173 -3.7030 2.00000 174 -3.6796 2.00000 175 -3.6126 2.00000 176 -3.5642 2.00000 177 -3.4923 2.00000 178 -3.4608 2.00000 179 -3.4578 2.00000 180 -3.3945 2.00000 181 -3.3336 2.00000 182 -3.2866 2.00000 183 -3.2699 2.00000 184 -3.2429 2.00000 185 -3.2318 2.00000 186 -3.2283 2.00000 187 -3.1855 2.00000 188 -3.1686 2.00000 189 -3.1010 2.00000 190 -3.0961 2.00000 191 -3.0949 2.00000 192 -3.0188 2.00000 193 -2.9471 2.00000 194 -2.9469 2.00000 195 -2.8818 2.00000 196 -2.8527 2.00000 197 -2.8371 2.00000 198 -2.8138 2.00000 199 -2.7732 2.00000 200 -2.7431 2.00000 201 -2.7363 2.00000 202 -2.7107 2.00000 203 -2.5576 2.00000 204 -2.5133 2.00000 205 -2.5125 2.00000 206 -2.4842 2.00000 207 -2.4781 2.00000 208 -2.4682 2.00000 209 -2.3745 2.00000 210 -2.3415 2.00000 211 -2.3269 2.00000 212 -2.3207 2.00000 213 -2.2777 2.00000 214 -2.2503 2.00000 215 -2.2410 2.00000 216 -2.2012 2.00000 217 -2.1578 2.00000 218 -2.1194 2.00000 219 -2.0022 2.00000 220 -1.9680 2.00000 221 -1.9376 2.00000 222 -1.9030 2.00000 223 -1.8244 2.00000 224 -1.8190 2.00000 225 -1.7959 2.00000 226 -1.7916 2.00000 227 -1.7605 2.00000 228 -1.6602 2.00000 229 -1.6505 2.00000 230 -1.6448 2.00000 231 -1.5980 2.00000 232 -1.5806 2.00000 233 -1.5564 2.00000 234 -1.5502 2.00000 235 -1.4358 2.00000 236 -1.4217 2.00000 237 -1.3899 2.00000 238 -1.3794 2.00000 239 -1.3563 2.00000 240 -1.3456 2.00000 241 -1.3205 2.00000 242 -1.3107 2.00000 243 -1.2956 2.00000 244 -1.2890 2.00000 245 -1.2480 2.00000 246 -1.2317 2.00000 247 -1.2142 2.00000 248 -1.1960 2.00000 249 -1.1638 2.00000 250 -1.1487 2.00000 251 -1.1083 2.00000 252 -1.0783 2.00000 253 -1.0727 2.00000 254 -1.0654 2.00000 255 -1.0352 2.00000 256 -0.9927 2.00000 257 -0.9813 2.00000 258 -0.9395 2.00000 259 -0.9305 2.00000 260 -0.9134 2.00000 261 -0.8983 2.00000 262 -0.8908 2.00000 263 -0.8843 2.00000 264 -0.8825 2.00000 265 -0.8513 2.00000 266 -0.8346 2.00000 267 -0.7811 2.00000 268 -0.7347 2.00000 269 -0.7050 2.00000 270 -0.6622 2.00000 271 -0.6468 2.00000 272 -0.6332 2.00000 273 -0.6175 2.00000 274 -0.6127 2.00000 275 -0.5740 2.00000 276 -0.5537 2.00000 277 -0.4692 2.00000 278 -0.4665 2.00000 279 -0.3742 2.00000 280 -0.3341 2.00000 281 4.6522 0.00000 282 5.7822 0.00000 283 5.9285 0.00000 284 6.3809 0.00000 285 6.3957 0.00000 286 6.5392 0.00000 287 6.5503 0.00000 288 6.6737 0.00000 289 6.8330 0.00000 290 6.8888 0.00000 291 7.0974 0.00000 292 7.1364 0.00000 293 7.1822 0.00000 294 7.2373 0.00000 295 7.2726 0.00000 296 7.3259 0.00000 297 7.3558 0.00000 298 7.3973 0.00000 299 7.6469 0.00000 300 7.6932 0.00000 301 7.7233 0.00000 302 7.7296 0.00000 303 7.7399 0.00000 304 7.7715 0.00000 305 7.7905 0.00000 306 7.8511 0.00000 307 7.8705 0.00000 308 7.9031 0.00000 309 7.9091 0.00000 310 7.9450 0.00000 311 7.9578 0.00000 312 7.9719 0.00000 313 7.9976 0.00000 314 8.0403 0.00000 315 8.0997 0.00000 316 8.1024 0.00000 317 8.1194 0.00000 318 8.1722 0.00000 319 8.1852 0.00000 320 8.1936 0.00000 321 8.2401 0.00000 322 8.2792 0.00000 323 8.3088 0.00000 324 8.4161 0.00000 325 8.4260 0.00000 326 8.4287 0.00000 327 8.4383 0.00000 328 8.4410 0.00000 329 8.5279 0.00000 330 8.5457 0.00000 331 8.6201 0.00000 332 8.6329 0.00000 333 8.6470 0.00000 334 8.6958 0.00000 335 8.7089 0.00000 336 8.7714 0.00000 337 8.8134 0.00000 338 8.8398 0.00000 339 8.8998 0.00000 340 8.9265 0.00000 341 8.9269 0.00000 342 8.9531 0.00000 343 8.9982 0.00000 344 9.0258 0.00000 345 9.0388 0.00000 346 9.1092 0.00000 347 9.1204 0.00000 348 9.1348 0.00000 349 9.1662 0.00000 350 9.1893 0.00000 351 9.2155 0.00000 352 9.2414 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1127 2.00000 2 -28.1127 2.00000 3 -27.6120 2.00000 4 -27.6120 2.00000 5 -27.5545 2.00000 6 -27.5545 2.00000 7 -27.5479 2.00000 8 -27.5479 2.00000 9 -23.5695 2.00000 10 -23.5611 2.00000 11 -23.4959 2.00000 12 -23.4907 2.00000 13 -23.0510 2.00000 14 -23.0449 2.00000 15 -22.9927 2.00000 16 -22.9895 2.00000 17 -19.9236 2.00000 18 -19.9145 2.00000 19 -19.8556 2.00000 20 -19.8454 2.00000 21 -19.7961 2.00000 22 -19.7954 2.00000 23 -19.7639 2.00000 24 -19.7332 2.00000 25 -19.6751 2.00000 26 -19.6720 2.00000 27 -19.6558 2.00000 28 -19.6289 2.00000 29 -19.6276 2.00000 30 -19.6152 2.00000 31 -19.5851 2.00000 32 -19.5791 2.00000 33 -19.5556 2.00000 34 -19.5536 2.00000 35 -19.5365 2.00000 36 -19.4966 2.00000 37 -19.3671 2.00000 38 -19.3513 2.00000 39 -19.3281 2.00000 40 -19.3123 2.00000 41 -19.3095 2.00000 42 -19.3043 2.00000 43 -19.2504 2.00000 44 -19.2454 2.00000 45 -19.2443 2.00000 46 -19.2294 2.00000 47 -19.2016 2.00000 48 -19.1902 2.00000 49 -19.1464 2.00000 50 -19.1394 2.00000 51 -18.9102 2.00000 52 -18.8679 2.00000 53 -18.8458 2.00000 54 -18.8241 2.00000 55 -18.8152 2.00000 56 -18.8035 2.00000 57 -18.7772 2.00000 58 -18.7748 2.00000 59 -18.7396 2.00000 60 -18.7299 2.00000 61 -18.6886 2.00000 62 -18.6739 2.00000 63 -13.4814 2.00000 64 -13.4809 2.00000 65 -13.1167 2.00000 66 -13.1139 2.00000 67 -12.9042 2.00000 68 -12.9037 2.00000 69 -12.7639 2.00000 70 -12.7633 2.00000 71 -11.6329 2.00000 72 -11.6324 2.00000 73 -11.6113 2.00000 74 -11.6104 2.00000 75 -11.5755 2.00000 76 -11.5754 2.00000 77 -11.1682 2.00000 78 -11.1680 2.00000 79 -11.1460 2.00000 80 -11.1456 2.00000 81 -11.1245 2.00000 82 -11.1237 2.00000 83 -11.1189 2.00000 84 -11.1178 2.00000 85 -11.0946 2.00000 86 -11.0943 2.00000 87 -11.0748 2.00000 88 -11.0747 2.00000 89 -11.0489 2.00000 90 -11.0487 2.00000 91 -11.0457 2.00000 92 -11.0457 2.00000 93 -11.0346 2.00000 94 -11.0345 2.00000 95 -9.5892 2.00000 96 -9.4193 2.00000 97 -9.3529 2.00000 98 -9.1958 2.00000 99 -8.9413 2.00000 100 -8.7876 2.00000 101 -8.7296 2.00000 102 -8.6097 2.00000 103 -8.0380 2.00000 104 -8.0160 2.00000 105 -7.7942 2.00000 106 -7.7780 2.00000 107 -7.7373 2.00000 108 -7.7234 2.00000 109 -7.6898 2.00000 110 -7.6327 2.00000 111 -7.6119 2.00000 112 -7.5437 2.00000 113 -7.5294 2.00000 114 -7.5241 2.00000 115 -7.4654 2.00000 116 -7.4311 2.00000 117 -7.4117 2.00000 118 -7.4036 2.00000 119 -7.3779 2.00000 120 -7.3193 2.00000 121 -7.2592 2.00000 122 -7.2115 2.00000 123 -7.1685 2.00000 124 -7.1416 2.00000 125 -7.0488 2.00000 126 -7.0155 2.00000 127 -6.9678 2.00000 128 -6.9629 2.00000 129 -6.7911 2.00000 130 -6.7240 2.00000 131 -6.6810 2.00000 132 -6.6714 2.00000 133 -6.6482 2.00000 134 -6.6100 2.00000 135 -6.5637 2.00000 136 -6.5519 2.00000 137 -6.4389 2.00000 138 -6.3439 2.00000 139 -6.2804 2.00000 140 -6.2500 2.00000 141 -6.2461 2.00000 142 -6.1198 2.00000 143 -6.1091 2.00000 144 -6.1054 2.00000 145 -5.9088 2.00000 146 -5.8839 2.00000 147 -5.7076 2.00000 148 -5.6850 2.00000 149 -5.4189 2.00000 150 -5.3987 2.00000 151 -5.2628 2.00000 152 -5.2050 2.00000 153 -4.9998 2.00000 154 -4.9780 2.00000 155 -4.8650 2.00000 156 -4.8226 2.00000 157 -4.7551 2.00000 158 -4.7279 2.00000 159 -4.7120 2.00000 160 -4.6542 2.00000 161 -4.6318 2.00000 162 -4.5484 2.00000 163 -4.4915 2.00000 164 -4.4878 2.00000 165 -4.3615 2.00000 166 -4.3490 2.00000 167 -4.1609 2.00000 168 -4.1302 2.00000 169 -3.9223 2.00000 170 -3.8092 2.00000 171 -3.7893 2.00000 172 -3.7624 2.00000 173 -3.6955 2.00000 174 -3.6852 2.00000 175 -3.6179 2.00000 176 -3.5857 2.00000 177 -3.4793 2.00000 178 -3.4740 2.00000 179 -3.4555 2.00000 180 -3.4092 2.00000 181 -3.3293 2.00000 182 -3.2905 2.00000 183 -3.2638 2.00000 184 -3.2472 2.00000 185 -3.1989 2.00000 186 -3.1976 2.00000 187 -3.1748 2.00000 188 -3.1500 2.00000 189 -3.1443 2.00000 190 -3.1027 2.00000 191 -3.0782 2.00000 192 -3.0127 2.00000 193 -2.9598 2.00000 194 -2.9402 2.00000 195 -2.9279 2.00000 196 -2.8573 2.00000 197 -2.8364 2.00000 198 -2.7841 2.00000 199 -2.7546 2.00000 200 -2.7494 2.00000 201 -2.7472 2.00000 202 -2.6943 2.00000 203 -2.5277 2.00000 204 -2.5164 2.00000 205 -2.5103 2.00000 206 -2.4979 2.00000 207 -2.4782 2.00000 208 -2.4768 2.00000 209 -2.3863 2.00000 210 -2.3442 2.00000 211 -2.3212 2.00000 212 -2.3153 2.00000 213 -2.2729 2.00000 214 -2.2469 2.00000 215 -2.2436 2.00000 216 -2.2075 2.00000 217 -2.1499 2.00000 218 -2.1289 2.00000 219 -1.9908 2.00000 220 -1.9695 2.00000 221 -1.9513 2.00000 222 -1.9402 2.00000 223 -1.8396 2.00000 224 -1.8209 2.00000 225 -1.7866 2.00000 226 -1.7703 2.00000 227 -1.7205 2.00000 228 -1.6807 2.00000 229 -1.6553 2.00000 230 -1.6544 2.00000 231 -1.5848 2.00000 232 -1.5783 2.00000 233 -1.5706 2.00000 234 -1.5167 2.00000 235 -1.4708 2.00000 236 -1.4040 2.00000 237 -1.3877 2.00000 238 -1.3820 2.00000 239 -1.3511 2.00000 240 -1.3458 2.00000 241 -1.3367 2.00000 242 -1.3184 2.00000 243 -1.2869 2.00000 244 -1.2668 2.00000 245 -1.2540 2.00000 246 -1.2516 2.00000 247 -1.1934 2.00000 248 -1.1901 2.00000 249 -1.1795 2.00000 250 -1.1274 2.00000 251 -1.1033 2.00000 252 -1.1022 2.00000 253 -1.0848 2.00000 254 -1.0614 2.00000 255 -1.0470 2.00000 256 -0.9878 2.00000 257 -0.9726 2.00000 258 -0.9407 2.00000 259 -0.9386 2.00000 260 -0.9182 2.00000 261 -0.9120 2.00000 262 -0.8978 2.00000 263 -0.8880 2.00000 264 -0.8852 2.00000 265 -0.8134 2.00000 266 -0.8105 2.00000 267 -0.7879 2.00000 268 -0.7270 2.00000 269 -0.6950 2.00000 270 -0.6620 2.00000 271 -0.6544 2.00000 272 -0.6402 2.00000 273 -0.6283 2.00000 274 -0.6166 2.00000 275 -0.5699 2.00000 276 -0.5641 2.00000 277 -0.5146 2.00000 278 -0.3920 2.00000 279 -0.3856 2.00000 280 -0.3596 2.00000 281 5.0318 0.00000 282 5.1354 0.00000 283 6.1015 0.00000 284 6.1412 0.00000 285 6.5074 0.00000 286 6.5375 0.00000 287 6.5473 0.00000 288 6.7526 0.00000 289 6.9346 0.00000 290 7.0756 0.00000 291 7.0796 0.00000 292 7.1253 0.00000 293 7.2426 0.00000 294 7.2648 0.00000 295 7.3061 0.00000 296 7.3683 0.00000 297 7.3928 0.00000 298 7.5383 0.00000 299 7.5400 0.00000 300 7.5968 0.00000 301 7.6367 0.00000 302 7.6734 0.00000 303 7.7421 0.00000 304 7.7518 0.00000 305 7.7991 0.00000 306 7.8025 0.00000 307 7.8429 0.00000 308 7.8830 0.00000 309 7.8988 0.00000 310 7.9153 0.00000 311 7.9516 0.00000 312 7.9592 0.00000 313 8.0242 0.00000 314 8.0329 0.00000 315 8.0603 0.00000 316 8.0828 0.00000 317 8.1546 0.00000 318 8.1895 0.00000 319 8.2118 0.00000 320 8.2482 0.00000 321 8.2622 0.00000 322 8.2907 0.00000 323 8.3380 0.00000 324 8.3450 0.00000 325 8.3721 0.00000 326 8.3968 0.00000 327 8.4136 0.00000 328 8.4386 0.00000 329 8.5073 0.00000 330 8.5344 0.00000 331 8.5789 0.00000 332 8.5797 0.00000 333 8.6481 0.00000 334 8.7323 0.00000 335 8.7413 0.00000 336 8.8241 0.00000 337 8.8313 0.00000 338 8.8407 0.00000 339 8.8581 0.00000 340 8.9339 0.00000 341 8.9561 0.00000 342 8.9581 0.00000 343 8.9840 0.00000 344 8.9931 0.00000 345 9.0400 0.00000 346 9.0703 0.00000 347 9.1421 0.00000 348 9.1648 0.00000 349 9.1994 0.00000 350 9.2254 0.00000 351 9.2342 0.00000 352 9.2487 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1127 2.00000 2 -28.1127 2.00000 3 -27.6121 2.00000 4 -27.6120 2.00000 5 -27.5546 2.00000 6 -27.5544 2.00000 7 -27.5479 2.00000 8 -27.5479 2.00000 9 -23.5688 2.00000 10 -23.5619 2.00000 11 -23.4968 2.00000 12 -23.4899 2.00000 13 -23.0516 2.00000 14 -23.0443 2.00000 15 -22.9922 2.00000 16 -22.9902 2.00000 17 -19.9305 2.00000 18 -19.9056 2.00000 19 -19.8561 2.00000 20 -19.8453 2.00000 21 -19.7979 2.00000 22 -19.7950 2.00000 23 -19.7604 2.00000 24 -19.7380 2.00000 25 -19.6791 2.00000 26 -19.6648 2.00000 27 -19.6562 2.00000 28 -19.6291 2.00000 29 -19.6279 2.00000 30 -19.6210 2.00000 31 -19.5837 2.00000 32 -19.5790 2.00000 33 -19.5543 2.00000 34 -19.5527 2.00000 35 -19.5381 2.00000 36 -19.4956 2.00000 37 -19.3643 2.00000 38 -19.3524 2.00000 39 -19.3283 2.00000 40 -19.3158 2.00000 41 -19.3103 2.00000 42 -19.3008 2.00000 43 -19.2485 2.00000 44 -19.2476 2.00000 45 -19.2399 2.00000 46 -19.2360 2.00000 47 -19.2049 2.00000 48 -19.1837 2.00000 49 -19.1438 2.00000 50 -19.1437 2.00000 51 -18.9099 2.00000 52 -18.8686 2.00000 53 -18.8457 2.00000 54 -18.8251 2.00000 55 -18.8149 2.00000 56 -18.8028 2.00000 57 -18.7774 2.00000 58 -18.7743 2.00000 59 -18.7399 2.00000 60 -18.7299 2.00000 61 -18.6890 2.00000 62 -18.6738 2.00000 63 -13.4822 2.00000 64 -13.4801 2.00000 65 -13.1169 2.00000 66 -13.1136 2.00000 67 -12.9050 2.00000 68 -12.9029 2.00000 69 -12.7653 2.00000 70 -12.7618 2.00000 71 -11.6336 2.00000 72 -11.6321 2.00000 73 -11.6111 2.00000 74 -11.6106 2.00000 75 -11.5756 2.00000 76 -11.5753 2.00000 77 -11.1710 2.00000 78 -11.1639 2.00000 79 -11.1488 2.00000 80 -11.1407 2.00000 81 -11.1286 2.00000 82 -11.1276 2.00000 83 -11.1198 2.00000 84 -11.1103 2.00000 85 -11.0995 2.00000 86 -11.0930 2.00000 87 -11.0762 2.00000 88 -11.0728 2.00000 89 -11.0504 2.00000 90 -11.0479 2.00000 91 -11.0459 2.00000 92 -11.0443 2.00000 93 -11.0353 2.00000 94 -11.0342 2.00000 95 -9.5892 2.00000 96 -9.4124 2.00000 97 -9.3554 2.00000 98 -9.1911 2.00000 99 -8.9476 2.00000 100 -8.7816 2.00000 101 -8.7802 2.00000 102 -8.5624 2.00000 103 -8.0542 2.00000 104 -7.9788 2.00000 105 -7.8059 2.00000 106 -7.8058 2.00000 107 -7.7273 2.00000 108 -7.7128 2.00000 109 -7.6983 2.00000 110 -7.6665 2.00000 111 -7.6049 2.00000 112 -7.5283 2.00000 113 -7.5029 2.00000 114 -7.4877 2.00000 115 -7.4731 2.00000 116 -7.4653 2.00000 117 -7.4223 2.00000 118 -7.3867 2.00000 119 -7.3617 2.00000 120 -7.3342 2.00000 121 -7.2621 2.00000 122 -7.2314 2.00000 123 -7.1883 2.00000 124 -7.1337 2.00000 125 -7.0642 2.00000 126 -7.0077 2.00000 127 -6.9412 2.00000 128 -6.9133 2.00000 129 -6.8690 2.00000 130 -6.7321 2.00000 131 -6.6705 2.00000 132 -6.6668 2.00000 133 -6.6485 2.00000 134 -6.5871 2.00000 135 -6.5727 2.00000 136 -6.5425 2.00000 137 -6.4190 2.00000 138 -6.3727 2.00000 139 -6.2765 2.00000 140 -6.2501 2.00000 141 -6.2423 2.00000 142 -6.1177 2.00000 143 -6.1174 2.00000 144 -6.1005 2.00000 145 -5.9189 2.00000 146 -5.8759 2.00000 147 -5.6990 2.00000 148 -5.6881 2.00000 149 -5.4522 2.00000 150 -5.3547 2.00000 151 -5.2852 2.00000 152 -5.2037 2.00000 153 -5.0285 2.00000 154 -4.9494 2.00000 155 -4.8728 2.00000 156 -4.7878 2.00000 157 -4.7223 2.00000 158 -4.7174 2.00000 159 -4.6981 2.00000 160 -4.6954 2.00000 161 -4.6470 2.00000 162 -4.5668 2.00000 163 -4.5444 2.00000 164 -4.4309 2.00000 165 -4.3674 2.00000 166 -4.3569 2.00000 167 -4.1647 2.00000 168 -4.1258 2.00000 169 -3.9389 2.00000 170 -3.7903 2.00000 171 -3.7798 2.00000 172 -3.7763 2.00000 173 -3.7153 2.00000 174 -3.6875 2.00000 175 -3.5930 2.00000 176 -3.5706 2.00000 177 -3.4885 2.00000 178 -3.4850 2.00000 179 -3.4312 2.00000 180 -3.4180 2.00000 181 -3.3455 2.00000 182 -3.2973 2.00000 183 -3.2499 2.00000 184 -3.2485 2.00000 185 -3.2172 2.00000 186 -3.1848 2.00000 187 -3.1842 2.00000 188 -3.1606 2.00000 189 -3.1141 2.00000 190 -3.1063 2.00000 191 -3.0657 2.00000 192 -3.0587 2.00000 193 -2.9629 2.00000 194 -2.9257 2.00000 195 -2.8840 2.00000 196 -2.8478 2.00000 197 -2.8163 2.00000 198 -2.7844 2.00000 199 -2.7807 2.00000 200 -2.7725 2.00000 201 -2.7241 2.00000 202 -2.6945 2.00000 203 -2.5551 2.00000 204 -2.5228 2.00000 205 -2.5019 2.00000 206 -2.4866 2.00000 207 -2.4844 2.00000 208 -2.4488 2.00000 209 -2.3961 2.00000 210 -2.3532 2.00000 211 -2.3438 2.00000 212 -2.2862 2.00000 213 -2.2513 2.00000 214 -2.2504 2.00000 215 -2.2463 2.00000 216 -2.2177 2.00000 217 -2.1439 2.00000 218 -2.1427 2.00000 219 -2.0043 2.00000 220 -1.9796 2.00000 221 -1.9300 2.00000 222 -1.8735 2.00000 223 -1.8451 2.00000 224 -1.8342 2.00000 225 -1.8323 2.00000 226 -1.7907 2.00000 227 -1.7323 2.00000 228 -1.6807 2.00000 229 -1.6563 2.00000 230 -1.6285 2.00000 231 -1.5908 2.00000 232 -1.5867 2.00000 233 -1.5728 2.00000 234 -1.5039 2.00000 235 -1.4435 2.00000 236 -1.4406 2.00000 237 -1.3903 2.00000 238 -1.3792 2.00000 239 -1.3624 2.00000 240 -1.3413 2.00000 241 -1.3356 2.00000 242 -1.3233 2.00000 243 -1.3173 2.00000 244 -1.2660 2.00000 245 -1.2538 2.00000 246 -1.2290 2.00000 247 -1.2137 2.00000 248 -1.1830 2.00000 249 -1.1620 2.00000 250 -1.1447 2.00000 251 -1.1081 2.00000 252 -1.0726 2.00000 253 -1.0612 2.00000 254 -1.0479 2.00000 255 -1.0247 2.00000 256 -0.9960 2.00000 257 -0.9805 2.00000 258 -0.9659 2.00000 259 -0.9622 2.00000 260 -0.9321 2.00000 261 -0.9158 2.00000 262 -0.8947 2.00000 263 -0.8858 2.00000 264 -0.8629 2.00000 265 -0.8197 2.00000 266 -0.7937 2.00000 267 -0.7823 2.00000 268 -0.7290 2.00000 269 -0.6894 2.00000 270 -0.6866 2.00000 271 -0.6551 2.00000 272 -0.6347 2.00000 273 -0.6306 2.00000 274 -0.6125 2.00000 275 -0.5745 2.00000 276 -0.5604 2.00000 277 -0.5017 2.00000 278 -0.4424 2.00000 279 -0.3808 2.00000 280 -0.3266 2.00000 281 5.2428 0.00000 282 5.3554 0.00000 283 5.3885 0.00000 284 6.0229 0.00000 285 6.4763 0.00000 286 6.6218 0.00000 287 6.8261 0.00000 288 6.8316 0.00000 289 7.0082 0.00000 290 7.0985 0.00000 291 7.1234 0.00000 292 7.1521 0.00000 293 7.1705 0.00000 294 7.3538 0.00000 295 7.3543 0.00000 296 7.3699 0.00000 297 7.3906 0.00000 298 7.4495 0.00000 299 7.5798 0.00000 300 7.5825 0.00000 301 7.6341 0.00000 302 7.6761 0.00000 303 7.7016 0.00000 304 7.7171 0.00000 305 7.7788 0.00000 306 7.8052 0.00000 307 7.8352 0.00000 308 7.8489 0.00000 309 7.8891 0.00000 310 7.8934 0.00000 311 7.9358 0.00000 312 7.9591 0.00000 313 8.0291 0.00000 314 8.0312 0.00000 315 8.1057 0.00000 316 8.1068 0.00000 317 8.1712 0.00000 318 8.1850 0.00000 319 8.2030 0.00000 320 8.2118 0.00000 321 8.2287 0.00000 322 8.2610 0.00000 323 8.3781 0.00000 324 8.3960 0.00000 325 8.3967 0.00000 326 8.4242 0.00000 327 8.4613 0.00000 328 8.4881 0.00000 329 8.5079 0.00000 330 8.5317 0.00000 331 8.5705 0.00000 332 8.6196 0.00000 333 8.6984 0.00000 334 8.7415 0.00000 335 8.7553 0.00000 336 8.7574 0.00000 337 8.7840 0.00000 338 8.8066 0.00000 339 8.8128 0.00000 340 8.8384 0.00000 341 8.8463 0.00000 342 8.9159 0.00000 343 8.9447 0.00000 344 9.0075 0.00000 345 9.0425 0.00000 346 9.0511 0.00000 347 9.0583 0.00000 348 9.1024 0.00000 349 9.1307 0.00000 350 9.1948 0.00000 351 9.2988 0.00000 352 9.3094 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1127 2.00000 2 -28.1127 2.00000 3 -27.6121 2.00000 4 -27.6119 2.00000 5 -27.5546 2.00000 6 -27.5544 2.00000 7 -27.5479 2.00000 8 -27.5479 2.00000 9 -23.5701 2.00000 10 -23.5601 2.00000 11 -23.4950 2.00000 12 -23.4914 2.00000 13 -23.0506 2.00000 14 -23.0456 2.00000 15 -22.9934 2.00000 16 -22.9890 2.00000 17 -19.9333 2.00000 18 -19.9130 2.00000 19 -19.8550 2.00000 20 -19.8491 2.00000 21 -19.7955 2.00000 22 -19.7942 2.00000 23 -19.7655 2.00000 24 -19.7185 2.00000 25 -19.6793 2.00000 26 -19.6740 2.00000 27 -19.6376 2.00000 28 -19.6349 2.00000 29 -19.6293 2.00000 30 -19.6215 2.00000 31 -19.5817 2.00000 32 -19.5771 2.00000 33 -19.5607 2.00000 34 -19.5525 2.00000 35 -19.5461 2.00000 36 -19.4845 2.00000 37 -19.3662 2.00000 38 -19.3500 2.00000 39 -19.3285 2.00000 40 -19.3105 2.00000 41 -19.3099 2.00000 42 -19.3041 2.00000 43 -19.2556 2.00000 44 -19.2462 2.00000 45 -19.2403 2.00000 46 -19.2154 2.00000 47 -19.1987 2.00000 48 -19.1897 2.00000 49 -19.1599 2.00000 50 -19.1422 2.00000 51 -18.9102 2.00000 52 -18.8683 2.00000 53 -18.8469 2.00000 54 -18.8260 2.00000 55 -18.8160 2.00000 56 -18.8042 2.00000 57 -18.7791 2.00000 58 -18.7757 2.00000 59 -18.7388 2.00000 60 -18.7294 2.00000 61 -18.6881 2.00000 62 -18.6737 2.00000 63 -13.4861 2.00000 64 -13.4859 2.00000 65 -13.1083 2.00000 66 -13.1050 2.00000 67 -12.9069 2.00000 68 -12.9035 2.00000 69 -12.7655 2.00000 70 -12.7612 2.00000 71 -11.6334 2.00000 72 -11.6331 2.00000 73 -11.6120 2.00000 74 -11.6103 2.00000 75 -11.5768 2.00000 76 -11.5762 2.00000 77 -11.1723 2.00000 78 -11.1646 2.00000 79 -11.1489 2.00000 80 -11.1417 2.00000 81 -11.1281 2.00000 82 -11.1272 2.00000 83 -11.1208 2.00000 84 -11.1102 2.00000 85 -11.0988 2.00000 86 -11.0934 2.00000 87 -11.0761 2.00000 88 -11.0735 2.00000 89 -11.0487 2.00000 90 -11.0483 2.00000 91 -11.0468 2.00000 92 -11.0448 2.00000 93 -11.0356 2.00000 94 -11.0344 2.00000 95 -9.5703 2.00000 96 -9.3765 2.00000 97 -9.3318 2.00000 98 -9.1531 2.00000 99 -9.0018 2.00000 100 -8.8006 2.00000 101 -8.7942 2.00000 102 -8.6495 2.00000 103 -8.0282 2.00000 104 -7.9860 2.00000 105 -7.8173 2.00000 106 -7.7689 2.00000 107 -7.7566 2.00000 108 -7.7482 2.00000 109 -7.6956 2.00000 110 -7.6850 2.00000 111 -7.5700 2.00000 112 -7.5505 2.00000 113 -7.5177 2.00000 114 -7.5173 2.00000 115 -7.4679 2.00000 116 -7.4412 2.00000 117 -7.4291 2.00000 118 -7.3828 2.00000 119 -7.3454 2.00000 120 -7.3016 2.00000 121 -7.2882 2.00000 122 -7.2615 2.00000 123 -7.1294 2.00000 124 -7.1277 2.00000 125 -7.0533 2.00000 126 -6.9652 2.00000 127 -6.9566 2.00000 128 -6.9491 2.00000 129 -6.7773 2.00000 130 -6.7447 2.00000 131 -6.6816 2.00000 132 -6.6585 2.00000 133 -6.6468 2.00000 134 -6.6020 2.00000 135 -6.5945 2.00000 136 -6.5038 2.00000 137 -6.4525 2.00000 138 -6.3297 2.00000 139 -6.2723 2.00000 140 -6.2584 2.00000 141 -6.2392 2.00000 142 -6.1629 2.00000 143 -6.1424 2.00000 144 -6.0762 2.00000 145 -5.9069 2.00000 146 -5.8895 2.00000 147 -5.7237 2.00000 148 -5.6676 2.00000 149 -5.4347 2.00000 150 -5.3670 2.00000 151 -5.2053 2.00000 152 -5.1955 2.00000 153 -5.0489 2.00000 154 -4.9639 2.00000 155 -4.9304 2.00000 156 -4.7947 2.00000 157 -4.7734 2.00000 158 -4.7696 2.00000 159 -4.6697 2.00000 160 -4.6550 2.00000 161 -4.6101 2.00000 162 -4.5857 2.00000 163 -4.5237 2.00000 164 -4.4290 2.00000 165 -4.3307 2.00000 166 -4.2881 2.00000 167 -4.2370 2.00000 168 -4.2049 2.00000 169 -3.8918 2.00000 170 -3.8684 2.00000 171 -3.8111 2.00000 172 -3.7727 2.00000 173 -3.6772 2.00000 174 -3.6708 2.00000 175 -3.6034 2.00000 176 -3.5585 2.00000 177 -3.4165 2.00000 178 -3.3768 2.00000 179 -3.3378 2.00000 180 -3.3260 2.00000 181 -3.2856 2.00000 182 -3.2746 2.00000 183 -3.2631 2.00000 184 -3.2313 2.00000 185 -3.2100 2.00000 186 -3.1925 2.00000 187 -3.1747 2.00000 188 -3.1714 2.00000 189 -3.1543 2.00000 190 -3.1432 2.00000 191 -3.0642 2.00000 192 -3.0579 2.00000 193 -3.0221 2.00000 194 -3.0140 2.00000 195 -2.8900 2.00000 196 -2.8584 2.00000 197 -2.8508 2.00000 198 -2.8405 2.00000 199 -2.8232 2.00000 200 -2.7673 2.00000 201 -2.7251 2.00000 202 -2.6847 2.00000 203 -2.5717 2.00000 204 -2.5677 2.00000 205 -2.5668 2.00000 206 -2.5546 2.00000 207 -2.4861 2.00000 208 -2.4851 2.00000 209 -2.3666 2.00000 210 -2.3420 2.00000 211 -2.2813 2.00000 212 -2.2775 2.00000 213 -2.2745 2.00000 214 -2.2428 2.00000 215 -2.2213 2.00000 216 -2.2170 2.00000 217 -2.1825 2.00000 218 -2.0952 2.00000 219 -1.9944 2.00000 220 -1.9491 2.00000 221 -1.8707 2.00000 222 -1.8695 2.00000 223 -1.8214 2.00000 224 -1.8006 2.00000 225 -1.7971 2.00000 226 -1.7566 2.00000 227 -1.7523 2.00000 228 -1.6964 2.00000 229 -1.6327 2.00000 230 -1.6164 2.00000 231 -1.5972 2.00000 232 -1.5834 2.00000 233 -1.5648 2.00000 234 -1.5363 2.00000 235 -1.4496 2.00000 236 -1.4471 2.00000 237 -1.4300 2.00000 238 -1.3727 2.00000 239 -1.3679 2.00000 240 -1.3331 2.00000 241 -1.3156 2.00000 242 -1.3051 2.00000 243 -1.2775 2.00000 244 -1.2774 2.00000 245 -1.2667 2.00000 246 -1.2316 2.00000 247 -1.2240 2.00000 248 -1.2050 2.00000 249 -1.1453 2.00000 250 -1.1281 2.00000 251 -1.0970 2.00000 252 -1.0767 2.00000 253 -1.0676 2.00000 254 -1.0614 2.00000 255 -1.0405 2.00000 256 -1.0057 2.00000 257 -0.9966 2.00000 258 -0.9814 2.00000 259 -0.9742 2.00000 260 -0.9705 2.00000 261 -0.9021 2.00000 262 -0.8971 2.00000 263 -0.8963 2.00000 264 -0.8943 2.00000 265 -0.8326 2.00000 266 -0.8307 2.00000 267 -0.7877 2.00000 268 -0.7327 2.00000 269 -0.7254 2.00000 270 -0.6647 2.00000 271 -0.6641 2.00000 272 -0.6387 2.00000 273 -0.6194 2.00000 274 -0.6117 2.00000 275 -0.5759 2.00000 276 -0.5528 2.00000 277 -0.4710 2.00000 278 -0.4628 2.00000 279 -0.3772 2.00000 280 -0.3296 2.00000 281 5.1981 0.00000 282 5.4521 0.00000 283 6.1939 0.00000 284 6.2314 0.00000 285 6.3139 0.00000 286 6.3342 0.00000 287 6.6816 0.00000 288 6.6876 0.00000 289 6.8080 0.00000 290 6.8293 0.00000 291 7.0334 0.00000 292 7.0917 0.00000 293 7.1590 0.00000 294 7.1840 0.00000 295 7.1889 0.00000 296 7.2825 0.00000 297 7.2942 0.00000 298 7.4000 0.00000 299 7.5233 0.00000 300 7.6012 0.00000 301 7.6233 0.00000 302 7.6418 0.00000 303 7.6878 0.00000 304 7.7341 0.00000 305 7.7760 0.00000 306 7.8678 0.00000 307 7.8951 0.00000 308 7.9217 0.00000 309 7.9323 0.00000 310 7.9784 0.00000 311 8.0046 0.00000 312 8.0532 0.00000 313 8.0571 0.00000 314 8.0786 0.00000 315 8.1011 0.00000 316 8.1105 0.00000 317 8.1818 0.00000 318 8.1843 0.00000 319 8.2358 0.00000 320 8.2515 0.00000 321 8.2598 0.00000 322 8.2898 0.00000 323 8.3203 0.00000 324 8.3553 0.00000 325 8.4629 0.00000 326 8.4710 0.00000 327 8.5430 0.00000 328 8.5629 0.00000 329 8.5679 0.00000 330 8.6004 0.00000 331 8.6435 0.00000 332 8.6767 0.00000 333 8.7183 0.00000 334 8.7265 0.00000 335 8.7415 0.00000 336 8.7433 0.00000 337 8.8359 0.00000 338 8.8847 0.00000 339 8.9170 0.00000 340 8.9516 0.00000 341 8.9790 0.00000 342 8.9982 0.00000 343 9.0002 0.00000 344 9.0220 0.00000 345 9.0325 0.00000 346 9.1186 0.00000 347 9.1391 0.00000 348 9.1627 0.00000 349 9.1648 0.00000 350 9.1913 0.00000 351 9.2206 0.00000 352 9.2708 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1127 2.00000 2 -28.1127 2.00000 3 -27.6120 2.00000 4 -27.6120 2.00000 5 -27.5545 2.00000 6 -27.5545 2.00000 7 -27.5479 2.00000 8 -27.5479 2.00000 9 -23.5694 2.00000 10 -23.5610 2.00000 11 -23.4959 2.00000 12 -23.4906 2.00000 13 -23.0512 2.00000 14 -23.0451 2.00000 15 -22.9928 2.00000 16 -22.9896 2.00000 17 -19.9285 2.00000 18 -19.9188 2.00000 19 -19.8531 2.00000 20 -19.8487 2.00000 21 -19.7971 2.00000 22 -19.7966 2.00000 23 -19.7592 2.00000 24 -19.7278 2.00000 25 -19.6769 2.00000 26 -19.6700 2.00000 27 -19.6359 2.00000 28 -19.6343 2.00000 29 -19.6273 2.00000 30 -19.6252 2.00000 31 -19.5908 2.00000 32 -19.5759 2.00000 33 -19.5554 2.00000 34 -19.5526 2.00000 35 -19.5471 2.00000 36 -19.4843 2.00000 37 -19.3649 2.00000 38 -19.3509 2.00000 39 -19.3283 2.00000 40 -19.3106 2.00000 41 -19.3097 2.00000 42 -19.3042 2.00000 43 -19.2508 2.00000 44 -19.2467 2.00000 45 -19.2445 2.00000 46 -19.2198 2.00000 47 -19.2011 2.00000 48 -19.1835 2.00000 49 -19.1564 2.00000 50 -19.1460 2.00000 51 -18.9109 2.00000 52 -18.8682 2.00000 53 -18.8470 2.00000 54 -18.8265 2.00000 55 -18.8162 2.00000 56 -18.8035 2.00000 57 -18.7784 2.00000 58 -18.7760 2.00000 59 -18.7393 2.00000 60 -18.7295 2.00000 61 -18.6884 2.00000 62 -18.6737 2.00000 63 -13.4866 2.00000 64 -13.4855 2.00000 65 -13.1082 2.00000 66 -13.1049 2.00000 67 -12.9055 2.00000 68 -12.9050 2.00000 69 -12.7633 2.00000 70 -12.7632 2.00000 71 -11.6337 2.00000 72 -11.6332 2.00000 73 -11.6115 2.00000 74 -11.6107 2.00000 75 -11.5766 2.00000 76 -11.5764 2.00000 77 -11.1692 2.00000 78 -11.1690 2.00000 79 -11.1460 2.00000 80 -11.1456 2.00000 81 -11.1248 2.00000 82 -11.1240 2.00000 83 -11.1197 2.00000 84 -11.1185 2.00000 85 -11.0947 2.00000 86 -11.0945 2.00000 87 -11.0752 2.00000 88 -11.0750 2.00000 89 -11.0481 2.00000 90 -11.0479 2.00000 91 -11.0466 2.00000 92 -11.0465 2.00000 93 -11.0350 2.00000 94 -11.0347 2.00000 95 -9.5694 2.00000 96 -9.3773 2.00000 97 -9.3328 2.00000 98 -9.1534 2.00000 99 -8.9930 2.00000 100 -8.8108 2.00000 101 -8.7951 2.00000 102 -8.6463 2.00000 103 -8.0086 2.00000 104 -8.0010 2.00000 105 -7.8110 2.00000 106 -7.7835 2.00000 107 -7.7614 2.00000 108 -7.7309 2.00000 109 -7.6880 2.00000 110 -7.6433 2.00000 111 -7.6350 2.00000 112 -7.5705 2.00000 113 -7.5218 2.00000 114 -7.5191 2.00000 115 -7.4619 2.00000 116 -7.4201 2.00000 117 -7.4176 2.00000 118 -7.3929 2.00000 119 -7.3418 2.00000 120 -7.3227 2.00000 121 -7.2712 2.00000 122 -7.2467 2.00000 123 -7.1391 2.00000 124 -7.1226 2.00000 125 -7.0743 2.00000 126 -6.9481 2.00000 127 -6.9390 2.00000 128 -6.9301 2.00000 129 -6.8226 2.00000 130 -6.7486 2.00000 131 -6.7062 2.00000 132 -6.6714 2.00000 133 -6.6399 2.00000 134 -6.5843 2.00000 135 -6.5794 2.00000 136 -6.5125 2.00000 137 -6.4328 2.00000 138 -6.3026 2.00000 139 -6.2972 2.00000 140 -6.2540 2.00000 141 -6.2442 2.00000 142 -6.1584 2.00000 143 -6.1547 2.00000 144 -6.0758 2.00000 145 -5.9071 2.00000 146 -5.8897 2.00000 147 -5.7047 2.00000 148 -5.6880 2.00000 149 -5.4045 2.00000 150 -5.3769 2.00000 151 -5.2283 2.00000 152 -5.2038 2.00000 153 -5.0219 2.00000 154 -5.0118 2.00000 155 -4.8607 2.00000 156 -4.8226 2.00000 157 -4.7624 2.00000 158 -4.7221 2.00000 159 -4.7192 2.00000 160 -4.6706 2.00000 161 -4.6073 2.00000 162 -4.5814 2.00000 163 -4.4905 2.00000 164 -4.4768 2.00000 165 -4.3303 2.00000 166 -4.2939 2.00000 167 -4.2455 2.00000 168 -4.1977 2.00000 169 -3.9012 2.00000 170 -3.8651 2.00000 171 -3.8152 2.00000 172 -3.7640 2.00000 173 -3.6748 2.00000 174 -3.6701 2.00000 175 -3.5960 2.00000 176 -3.5500 2.00000 177 -3.4050 2.00000 178 -3.4012 2.00000 179 -3.3340 2.00000 180 -3.3333 2.00000 181 -3.3066 2.00000 182 -3.2786 2.00000 183 -3.2575 2.00000 184 -3.2325 2.00000 185 -3.2293 2.00000 186 -3.1829 2.00000 187 -3.1706 2.00000 188 -3.1515 2.00000 189 -3.1270 2.00000 190 -3.1268 2.00000 191 -3.0849 2.00000 192 -3.0356 2.00000 193 -3.0305 2.00000 194 -3.0147 2.00000 195 -2.8896 2.00000 196 -2.8495 2.00000 197 -2.8308 2.00000 198 -2.8301 2.00000 199 -2.7996 2.00000 200 -2.7892 2.00000 201 -2.7315 2.00000 202 -2.7268 2.00000 203 -2.5783 2.00000 204 -2.5750 2.00000 205 -2.5629 2.00000 206 -2.5565 2.00000 207 -2.4859 2.00000 208 -2.4822 2.00000 209 -2.3434 2.00000 210 -2.3104 2.00000 211 -2.3024 2.00000 212 -2.2943 2.00000 213 -2.2654 2.00000 214 -2.2350 2.00000 215 -2.2306 2.00000 216 -2.2302 2.00000 217 -2.1787 2.00000 218 -2.1132 2.00000 219 -2.0023 2.00000 220 -1.9482 2.00000 221 -1.8774 2.00000 222 -1.8525 2.00000 223 -1.8373 2.00000 224 -1.8117 2.00000 225 -1.7885 2.00000 226 -1.7541 2.00000 227 -1.7441 2.00000 228 -1.7148 2.00000 229 -1.6357 2.00000 230 -1.6279 2.00000 231 -1.5947 2.00000 232 -1.5799 2.00000 233 -1.5356 2.00000 234 -1.5272 2.00000 235 -1.4671 2.00000 236 -1.4360 2.00000 237 -1.4217 2.00000 238 -1.3828 2.00000 239 -1.3588 2.00000 240 -1.3363 2.00000 241 -1.3330 2.00000 242 -1.2914 2.00000 243 -1.2762 2.00000 244 -1.2737 2.00000 245 -1.2653 2.00000 246 -1.2421 2.00000 247 -1.2123 2.00000 248 -1.1906 2.00000 249 -1.1867 2.00000 250 -1.1138 2.00000 251 -1.1055 2.00000 252 -1.0988 2.00000 253 -1.0522 2.00000 254 -1.0508 2.00000 255 -1.0438 2.00000 256 -1.0171 2.00000 257 -0.9986 2.00000 258 -0.9697 2.00000 259 -0.9643 2.00000 260 -0.9485 2.00000 261 -0.9198 2.00000 262 -0.9114 2.00000 263 -0.8987 2.00000 264 -0.8925 2.00000 265 -0.8146 2.00000 266 -0.8117 2.00000 267 -0.7864 2.00000 268 -0.7279 2.00000 269 -0.7207 2.00000 270 -0.6677 2.00000 271 -0.6631 2.00000 272 -0.6425 2.00000 273 -0.6322 2.00000 274 -0.6188 2.00000 275 -0.5709 2.00000 276 -0.5637 2.00000 277 -0.5195 2.00000 278 -0.3901 2.00000 279 -0.3817 2.00000 280 -0.3585 2.00000 281 5.3943 0.00000 282 5.6472 0.00000 283 5.7477 0.00000 284 5.8907 0.00000 285 6.4181 0.00000 286 6.4476 0.00000 287 6.5830 0.00000 288 6.6433 0.00000 289 6.8579 0.00000 290 6.9091 0.00000 291 7.0561 0.00000 292 7.1296 0.00000 293 7.1836 0.00000 294 7.2105 0.00000 295 7.2410 0.00000 296 7.3763 0.00000 297 7.4100 0.00000 298 7.4674 0.00000 299 7.5016 0.00000 300 7.5761 0.00000 301 7.5982 0.00000 302 7.6533 0.00000 303 7.7051 0.00000 304 7.7630 0.00000 305 7.8332 0.00000 306 7.8457 0.00000 307 7.8636 0.00000 308 7.8772 0.00000 309 7.9360 0.00000 310 7.9424 0.00000 311 7.9603 0.00000 312 7.9620 0.00000 313 8.0530 0.00000 314 8.0731 0.00000 315 8.0959 0.00000 316 8.1058 0.00000 317 8.1331 0.00000 318 8.1383 0.00000 319 8.2450 0.00000 320 8.2716 0.00000 321 8.3287 0.00000 322 8.3410 0.00000 323 8.3734 0.00000 324 8.3776 0.00000 325 8.3969 0.00000 326 8.4645 0.00000 327 8.5002 0.00000 328 8.5251 0.00000 329 8.5784 0.00000 330 8.5889 0.00000 331 8.6130 0.00000 332 8.6258 0.00000 333 8.6761 0.00000 334 8.7214 0.00000 335 8.7353 0.00000 336 8.7577 0.00000 337 8.8289 0.00000 338 8.8468 0.00000 339 8.9224 0.00000 340 8.9414 0.00000 341 8.9594 0.00000 342 9.0025 0.00000 343 9.0139 0.00000 344 9.0277 0.00000 345 9.0736 0.00000 346 9.1034 0.00000 347 9.1217 0.00000 348 9.1332 0.00000 349 9.2168 0.00000 350 9.2225 0.00000 351 9.2289 0.00000 352 9.2859 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1127 2.00000 2 -28.1127 2.00000 3 -27.6121 2.00000 4 -27.6120 2.00000 5 -27.5546 2.00000 6 -27.5544 2.00000 7 -27.5479 2.00000 8 -27.5479 2.00000 9 -23.5686 2.00000 10 -23.5617 2.00000 11 -23.4968 2.00000 12 -23.4898 2.00000 13 -23.0518 2.00000 14 -23.0445 2.00000 15 -22.9923 2.00000 16 -22.9902 2.00000 17 -19.9349 2.00000 18 -19.9104 2.00000 19 -19.8535 2.00000 20 -19.8486 2.00000 21 -19.8021 2.00000 22 -19.7935 2.00000 23 -19.7535 2.00000 24 -19.7356 2.00000 25 -19.6778 2.00000 26 -19.6628 2.00000 27 -19.6419 2.00000 28 -19.6357 2.00000 29 -19.6274 2.00000 30 -19.6255 2.00000 31 -19.5872 2.00000 32 -19.5748 2.00000 33 -19.5537 2.00000 34 -19.5525 2.00000 35 -19.5514 2.00000 36 -19.4840 2.00000 37 -19.3624 2.00000 38 -19.3518 2.00000 39 -19.3282 2.00000 40 -19.3155 2.00000 41 -19.3083 2.00000 42 -19.3012 2.00000 43 -19.2503 2.00000 44 -19.2461 2.00000 45 -19.2424 2.00000 46 -19.2276 2.00000 47 -19.2020 2.00000 48 -19.1768 2.00000 49 -19.1545 2.00000 50 -19.1499 2.00000 51 -18.9102 2.00000 52 -18.8692 2.00000 53 -18.8471 2.00000 54 -18.8270 2.00000 55 -18.8163 2.00000 56 -18.8028 2.00000 57 -18.7776 2.00000 58 -18.7762 2.00000 59 -18.7394 2.00000 60 -18.7295 2.00000 61 -18.6887 2.00000 62 -18.6736 2.00000 63 -13.4873 2.00000 64 -13.4849 2.00000 65 -13.1081 2.00000 66 -13.1048 2.00000 67 -12.9064 2.00000 68 -12.9039 2.00000 69 -12.7655 2.00000 70 -12.7610 2.00000 71 -11.6340 2.00000 72 -11.6332 2.00000 73 -11.6128 2.00000 74 -11.6094 2.00000 75 -11.5766 2.00000 76 -11.5763 2.00000 77 -11.1720 2.00000 78 -11.1649 2.00000 79 -11.1493 2.00000 80 -11.1413 2.00000 81 -11.1281 2.00000 82 -11.1275 2.00000 83 -11.1201 2.00000 84 -11.1117 2.00000 85 -11.0997 2.00000 86 -11.0930 2.00000 87 -11.0763 2.00000 88 -11.0730 2.00000 89 -11.0491 2.00000 90 -11.0491 2.00000 91 -11.0465 2.00000 92 -11.0444 2.00000 93 -11.0355 2.00000 94 -11.0341 2.00000 95 -9.5655 2.00000 96 -9.3817 2.00000 97 -9.3328 2.00000 98 -9.1546 2.00000 99 -8.9861 2.00000 100 -8.8125 2.00000 101 -8.8037 2.00000 102 -8.6417 2.00000 103 -8.0226 2.00000 104 -7.9668 2.00000 105 -7.8138 2.00000 106 -7.8126 2.00000 107 -7.7578 2.00000 108 -7.7222 2.00000 109 -7.6878 2.00000 110 -7.6758 2.00000 111 -7.5929 2.00000 112 -7.5575 2.00000 113 -7.5355 2.00000 114 -7.4941 2.00000 115 -7.4638 2.00000 116 -7.4417 2.00000 117 -7.4236 2.00000 118 -7.4020 2.00000 119 -7.3598 2.00000 120 -7.3141 2.00000 121 -7.2840 2.00000 122 -7.2112 2.00000 123 -7.1581 2.00000 124 -7.1304 2.00000 125 -7.0469 2.00000 126 -6.9425 2.00000 127 -6.9403 2.00000 128 -6.9271 2.00000 129 -6.8397 2.00000 130 -6.7541 2.00000 131 -6.7037 2.00000 132 -6.6765 2.00000 133 -6.6570 2.00000 134 -6.5929 2.00000 135 -6.5574 2.00000 136 -6.5070 2.00000 137 -6.4235 2.00000 138 -6.3060 2.00000 139 -6.2890 2.00000 140 -6.2552 2.00000 141 -6.2439 2.00000 142 -6.1834 2.00000 143 -6.1354 2.00000 144 -6.0743 2.00000 145 -5.9242 2.00000 146 -5.8663 2.00000 147 -5.7147 2.00000 148 -5.6923 2.00000 149 -5.4155 2.00000 150 -5.3252 2.00000 151 -5.2637 2.00000 152 -5.1996 2.00000 153 -5.0496 2.00000 154 -4.9984 2.00000 155 -4.8962 2.00000 156 -4.7778 2.00000 157 -4.7376 2.00000 158 -4.7204 2.00000 159 -4.7033 2.00000 160 -4.6904 2.00000 161 -4.6127 2.00000 162 -4.5766 2.00000 163 -4.5410 2.00000 164 -4.4565 2.00000 165 -4.3218 2.00000 166 -4.3038 2.00000 167 -4.2458 2.00000 168 -4.2006 2.00000 169 -3.9041 2.00000 170 -3.8598 2.00000 171 -3.8223 2.00000 172 -3.7602 2.00000 173 -3.6839 2.00000 174 -3.6721 2.00000 175 -3.5513 2.00000 176 -3.5454 2.00000 177 -3.4270 2.00000 178 -3.4040 2.00000 179 -3.3361 2.00000 180 -3.3096 2.00000 181 -3.3039 2.00000 182 -3.2955 2.00000 183 -3.2723 2.00000 184 -3.2345 2.00000 185 -3.2143 2.00000 186 -3.1809 2.00000 187 -3.1526 2.00000 188 -3.1395 2.00000 189 -3.1257 2.00000 190 -3.1226 2.00000 191 -3.0780 2.00000 192 -3.0707 2.00000 193 -3.0577 2.00000 194 -3.0111 2.00000 195 -2.8895 2.00000 196 -2.8821 2.00000 197 -2.8310 2.00000 198 -2.7898 2.00000 199 -2.7857 2.00000 200 -2.7710 2.00000 201 -2.7337 2.00000 202 -2.7283 2.00000 203 -2.5923 2.00000 204 -2.5775 2.00000 205 -2.5610 2.00000 206 -2.5514 2.00000 207 -2.4747 2.00000 208 -2.4741 2.00000 209 -2.3876 2.00000 210 -2.3057 2.00000 211 -2.3011 2.00000 212 -2.2689 2.00000 213 -2.2583 2.00000 214 -2.2546 2.00000 215 -2.2466 2.00000 216 -2.2087 2.00000 217 -2.1610 2.00000 218 -2.1300 2.00000 219 -2.0104 2.00000 220 -1.9469 2.00000 221 -1.8809 2.00000 222 -1.8512 2.00000 223 -1.8415 2.00000 224 -1.8342 2.00000 225 -1.7817 2.00000 226 -1.7532 2.00000 227 -1.7374 2.00000 228 -1.7327 2.00000 229 -1.6308 2.00000 230 -1.6073 2.00000 231 -1.5961 2.00000 232 -1.5908 2.00000 233 -1.5408 2.00000 234 -1.5079 2.00000 235 -1.4435 2.00000 236 -1.4365 2.00000 237 -1.4191 2.00000 238 -1.3828 2.00000 239 -1.3809 2.00000 240 -1.3360 2.00000 241 -1.3280 2.00000 242 -1.3247 2.00000 243 -1.3185 2.00000 244 -1.2946 2.00000 245 -1.2489 2.00000 246 -1.2438 2.00000 247 -1.2224 2.00000 248 -1.1722 2.00000 249 -1.1509 2.00000 250 -1.1324 2.00000 251 -1.0835 2.00000 252 -1.0743 2.00000 253 -1.0721 2.00000 254 -1.0511 2.00000 255 -1.0155 2.00000 256 -0.9969 2.00000 257 -0.9834 2.00000 258 -0.9690 2.00000 259 -0.9659 2.00000 260 -0.9509 2.00000 261 -0.9473 2.00000 262 -0.9250 2.00000 263 -0.9077 2.00000 264 -0.8968 2.00000 265 -0.8209 2.00000 266 -0.7888 2.00000 267 -0.7840 2.00000 268 -0.7270 2.00000 269 -0.7072 2.00000 270 -0.6888 2.00000 271 -0.6638 2.00000 272 -0.6419 2.00000 273 -0.6362 2.00000 274 -0.6169 2.00000 275 -0.5786 2.00000 276 -0.5566 2.00000 277 -0.5113 2.00000 278 -0.4422 2.00000 279 -0.3707 2.00000 280 -0.3277 2.00000 281 5.4988 0.00000 282 5.6825 0.00000 283 5.8886 0.00000 284 5.8915 0.00000 285 6.1317 0.00000 286 6.1917 0.00000 287 6.3899 0.00000 288 6.7788 0.00000 289 6.9495 0.00000 290 6.9535 0.00000 291 7.1487 0.00000 292 7.1819 0.00000 293 7.2025 0.00000 294 7.2097 0.00000 295 7.3294 0.00000 296 7.3477 0.00000 297 7.4222 0.00000 298 7.4514 0.00000 299 7.5695 0.00000 300 7.5911 0.00000 301 7.6526 0.00000 302 7.6673 0.00000 303 7.7104 0.00000 304 7.7463 0.00000 305 7.7769 0.00000 306 7.8132 0.00000 307 7.8666 0.00000 308 7.8768 0.00000 309 7.8942 0.00000 310 7.9416 0.00000 311 7.9645 0.00000 312 8.0122 0.00000 313 8.0275 0.00000 314 8.0800 0.00000 315 8.1090 0.00000 316 8.1268 0.00000 317 8.1340 0.00000 318 8.1801 0.00000 319 8.1941 0.00000 320 8.2600 0.00000 321 8.2702 0.00000 322 8.3012 0.00000 323 8.3151 0.00000 324 8.3900 0.00000 325 8.4025 0.00000 326 8.4268 0.00000 327 8.5040 0.00000 328 8.5166 0.00000 329 8.5571 0.00000 330 8.6630 0.00000 331 8.6785 0.00000 332 8.6786 0.00000 333 8.7024 0.00000 334 8.7347 0.00000 335 8.7405 0.00000 336 8.8072 0.00000 337 8.8292 0.00000 338 8.8495 0.00000 339 8.8723 0.00000 340 8.9403 0.00000 341 8.9553 0.00000 342 8.9711 0.00000 343 8.9778 0.00000 344 9.0480 0.00000 345 9.0568 0.00000 346 9.0882 0.00000 347 9.1248 0.00000 348 9.1809 0.00000 349 9.2199 0.00000 350 9.2230 0.00000 351 9.2405 0.00000 352 9.2526 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.123 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.123 -2.142 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.759 0.000 -0.000 -16.512 0.000 -0.000 -0.001 -0.002 0.000 -16.761 0.001 0.000 -16.514 0.001 -0.002 -0.002 -0.000 0.001 -16.762 -0.000 0.001 -16.515 -0.000 -0.000 -16.512 0.000 -0.000 -16.262 0.000 -0.000 -0.001 -0.001 0.000 -16.514 0.001 0.000 -16.263 0.001 -0.001 -0.002 -0.000 0.001 -16.515 -0.000 0.001 -16.264 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.020 -0.029 0.000 0.020 0.030 0.000 0.000 0.000 -0.001 0.001 -0.007 0.216 0.000 0.091 0.033 0.000 -0.078 -0.017 0.000 0.000 0.003 0.000 -0.001 0.000 0.000 3.327 0.000 0.000 -1.300 0.000 0.000 0.032 0.014 0.000 0.000 0.000 -0.020 0.091 0.000 3.309 0.028 0.000 -1.299 -0.017 0.000 0.000 0.035 -0.016 -0.010 -0.029 0.033 0.000 0.028 3.180 0.000 -0.017 -1.180 0.000 0.000 -0.023 -0.013 -0.001 0.000 0.000 -1.300 0.000 0.000 1.285 0.000 0.000 -0.024 -0.012 0.000 0.000 0.000 0.020 -0.078 0.000 -1.299 -0.017 0.000 1.298 0.007 0.000 0.000 -0.028 0.016 0.009 0.030 -0.017 0.000 -0.017 -1.180 0.000 0.007 1.191 0.000 0.000 0.018 0.012 0.003 0.000 0.000 0.032 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.014 0.000 0.000 -0.012 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.016 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.010 -0.001 0.000 0.009 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985697 Edisp (eV): -12.58512 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.42598 1156.42598 1156.42598 Ewald -5221.35481 -8174.79930 -7476.78218 -0.00000 0.00000 437.73358 Hartree 5997.50806 3913.39921 4282.36537 -0.00002 -0.00004 298.24061 E(xc) -2509.83134 -2513.76815 -2512.01576 0.00014 0.00002 1.20682 Local -9060.92544 -4203.66209 -5127.87715 0.00175 0.00006 -709.40841 n-local -688.28839 -695.84511 -691.20214 -0.01500 0.00065 -1.01375 augment 157.47952 168.66076 158.17774 -0.00122 0.00010 -1.11354 Kinetic 10182.73736 10364.11972 10224.78126 0.06220 -0.00039 -25.91099 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.86185 -14.45036 -13.69942 -0.00000 0.00000 0.39569 ------------------------------------------------------------------------------------- Total -0.11091 0.08067 0.17371 0.00000 0.00000 0.13001 in kB -0.11900 0.08656 0.18639 0.00000 0.00000 0.13950 external pressure = 0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.16 direct lattice vectors reciprocal lattice vectors 19.679563776 0.000000000 -0.084522444 0.050833749 -0.062333700 0.004566946 9.839781888 8.021343172 -0.042261222 0.000000000 0.124667400 0.000000000 -0.850131468 0.000000000 9.462640749 0.000454059 0.000000000 0.105719538 length of vectors 19.679745285 12.695079358 9.500752258 0.080563126 0.124667400 0.105720513 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.761E-06 0.556E+02 0.130E+03 -.674E-11 -.562E+02 0.693E+00 0.000E+00 0.551E+00 0.184E-02 -.108E-06 0.537E-02 0.130E+03 -.761E-06 -.556E+02 -.130E+03 -.387E-11 0.562E+02 -.693E+00 0.000E+00 -.551E+00 -.184E-02 0.108E-06 -.537E-02 -.134E+03 -.209E-05 0.521E+02 0.133E+03 0.140E-10 -.527E+02 0.111E+01 0.000E+00 0.518E+00 0.118E-03 0.534E-07 0.274E-02 0.134E+03 0.209E-05 -.521E+02 -.133E+03 -.126E-10 0.527E+02 -.111E+01 0.000E+00 -.518E+00 -.118E-03 -.534E-07 -.274E-02 -.332E+02 -.761E+02 -.648E+02 0.328E+02 0.755E+02 0.655E+02 0.435E+00 0.600E+00 -.575E+00 0.262E-02 0.662E-03 -.136E-02 0.332E+02 -.761E+02 0.648E+02 -.328E+02 0.755E+02 -.655E+02 -.435E+00 0.600E+00 0.575E+00 -.262E-02 0.662E-03 0.136E-02 0.332E+02 0.761E+02 0.648E+02 -.328E+02 -.755E+02 -.655E+02 -.435E+00 -.600E+00 0.575E+00 -.262E-02 -.662E-03 0.136E-02 -.332E+02 0.761E+02 -.648E+02 0.328E+02 -.755E+02 0.655E+02 0.435E+00 -.600E+00 -.575E+00 0.262E-02 -.662E-03 -.136E-02 -.761E-12 0.148E-13 -.199E-11 0.354E-11 0.785E-11 -.282E-11 0.145E-27 0.000E+00 0.000E+00 -.124E-11 -.790E-12 0.786E-12 0.535E-13 0.895E-13 0.198E-13 0.365E-12 0.674E-13 0.748E-13 -.555E-27 0.000E+00 0.101E-27 -.734E-12 -.429E-13 -.140E-11 -.542E-13 -.543E-13 -.214E-13 -.583E-12 -.265E-12 -.365E-12 -.202E-27 0.000E+00 0.000E+00 0.102E-11 0.539E-12 0.150E-11 -.407E-12 -.319E-12 0.188E-11 0.218E-12 0.106E-11 0.552E-12 0.202E-27 0.000E+00 0.000E+00 0.999E-12 -.191E-15 0.171E-11 -.181E+01 0.493E+01 0.767E+01 0.175E+01 -.485E+01 -.843E+01 0.680E-01 -.654E-01 0.730E+00 -.162E-03 -.345E-03 0.948E-03 0.181E+01 0.493E+01 -.767E+01 -.175E+01 -.485E+01 0.843E+01 -.680E-01 -.654E-01 -.730E+00 0.163E-03 -.345E-03 -.948E-03 0.181E+01 -.493E+01 -.767E+01 -.175E+01 0.485E+01 0.843E+01 -.680E-01 0.654E-01 -.730E+00 0.162E-03 0.345E-03 -.948E-03 -.181E+01 -.493E+01 0.767E+01 0.175E+01 0.485E+01 -.843E+01 0.680E-01 0.654E-01 0.730E+00 -.163E-03 0.345E-03 0.948E-03 -.643E+02 -.528E+01 -.881E+00 0.634E+02 0.377E+01 0.221E+01 0.881E+00 0.152E+01 -.135E+01 0.240E-02 0.388E-03 0.160E-02 0.643E+02 -.528E+01 0.881E+00 -.634E+02 0.377E+01 -.221E+01 -.881E+00 0.152E+01 0.135E+01 -.240E-02 0.388E-03 -.160E-02 0.643E+02 0.528E+01 0.881E+00 -.634E+02 -.377E+01 -.221E+01 -.881E+00 -.152E+01 0.135E+01 -.240E-02 -.388E-03 -.160E-02 -.643E+02 0.528E+01 -.881E+00 0.634E+02 -.377E+01 0.221E+01 0.881E+00 -.152E+01 -.135E+01 0.240E-02 -.388E-03 0.160E-02 0.390E+02 0.496E+01 0.728E+01 -.412E+02 -.483E+01 -.656E+01 0.211E+01 -.114E+00 -.742E+00 -.387E-02 -.252E-02 0.179E-03 -.390E+02 0.496E+01 -.728E+01 0.412E+02 -.483E+01 0.656E+01 -.211E+01 -.114E+00 0.742E+00 0.387E-02 -.252E-02 -.179E-03 -.390E+02 -.496E+01 -.728E+01 0.412E+02 0.483E+01 0.656E+01 -.211E+01 0.114E+00 0.742E+00 0.387E-02 0.252E-02 -.179E-03 0.390E+02 -.496E+01 0.728E+01 -.412E+02 0.483E+01 -.656E+01 0.211E+01 0.114E+00 -.742E+00 -.387E-02 0.252E-02 0.179E-03 0.280E+02 -.547E-05 -.586E+02 -.285E+02 0.584E-11 0.588E+02 0.490E+00 0.000E+00 -.275E+00 0.228E-02 0.166E-06 -.883E-03 -.280E+02 0.547E-05 0.586E+02 0.285E+02 -.586E-11 -.588E+02 -.490E+00 0.000E+00 0.275E+00 -.228E-02 -.166E-06 0.883E-03 0.164E+02 -.384E-06 0.825E+02 -.166E+02 0.116E-10 -.830E+02 0.188E+00 0.000E+00 0.611E+00 0.105E-01 0.126E-05 -.412E-02 -.164E+02 0.384E-06 -.825E+02 0.166E+02 -.120E-10 0.830E+02 -.188E+00 0.000E+00 -.611E+00 -.105E-01 -.126E-05 0.412E-02 0.227E+02 -.839E+02 0.310E+02 -.230E+02 0.841E+02 -.315E+02 0.235E+00 -.160E+00 0.386E+00 0.763E-03 -.364E-02 0.847E-03 -.227E+02 -.839E+02 -.310E+02 0.230E+02 0.841E+02 0.315E+02 -.235E+00 -.160E+00 -.386E+00 -.764E-03 -.364E-02 -.847E-03 -.227E+02 0.839E+02 -.310E+02 0.230E+02 -.841E+02 0.315E+02 -.235E+00 0.160E+00 -.386E+00 -.763E-03 0.364E-02 -.847E-03 0.227E+02 0.839E+02 0.310E+02 -.230E+02 -.841E+02 -.315E+02 0.235E+00 0.160E+00 0.386E+00 0.764E-03 0.364E-02 0.847E-03 0.321E+02 -.206E+03 0.101E+03 -.424E+02 0.241E+03 -.120E+03 0.103E+02 -.349E+02 0.196E+02 0.765E-02 -.808E-03 -.394E-02 -.321E+02 -.206E+03 -.101E+03 0.424E+02 0.241E+03 0.120E+03 -.103E+02 -.349E+02 -.196E+02 -.765E-02 -.807E-03 0.394E-02 -.321E+02 0.206E+03 -.101E+03 0.424E+02 -.241E+03 0.120E+03 -.103E+02 0.349E+02 -.196E+02 -.765E-02 0.808E-03 0.394E-02 0.321E+02 0.206E+03 0.101E+03 -.424E+02 -.241E+03 -.120E+03 0.103E+02 0.349E+02 0.196E+02 0.765E-02 0.807E-03 -.394E-02 -.398E+01 0.219E+03 0.125E+03 -.561E+01 -.253E+03 -.148E+03 0.963E+01 0.346E+02 0.224E+02 0.453E-02 -.805E-02 0.411E-02 0.398E+01 0.219E+03 -.125E+03 0.561E+01 -.253E+03 0.148E+03 -.963E+01 0.346E+02 -.224E+02 -.453E-02 -.805E-02 -.411E-02 0.398E+01 -.219E+03 -.125E+03 0.561E+01 0.253E+03 0.148E+03 -.963E+01 -.346E+02 -.224E+02 -.453E-02 0.805E-02 -.411E-02 -.398E+01 -.219E+03 0.125E+03 -.561E+01 0.253E+03 -.148E+03 0.963E+01 -.346E+02 0.224E+02 0.453E-02 0.805E-02 0.411E-02 0.281E+02 -.669E+01 -.249E+03 -.425E+02 0.680E+01 0.292E+03 0.145E+02 -.121E+00 -.421E+02 0.210E-02 -.440E-02 -.284E-02 -.281E+02 -.669E+01 0.249E+03 0.425E+02 0.680E+01 -.292E+03 -.145E+02 -.121E+00 0.421E+02 -.210E-02 -.440E-02 0.284E-02 -.281E+02 0.669E+01 0.249E+03 0.425E+02 -.680E+01 -.292E+03 -.145E+02 0.121E+00 0.421E+02 -.210E-02 0.440E-02 0.284E-02 0.281E+02 0.669E+01 -.249E+03 -.425E+02 -.680E+01 0.292E+03 0.145E+02 0.121E+00 -.421E+02 0.210E-02 0.440E-02 -.284E-02 -.197E+02 -.204E+03 0.112E+03 0.118E+02 0.238E+03 -.130E+03 0.799E+01 -.339E+02 0.181E+02 0.841E-03 0.159E-03 0.730E-02 0.197E+02 -.204E+03 -.112E+03 -.118E+02 0.238E+03 0.130E+03 -.799E+01 -.339E+02 -.181E+02 -.841E-03 0.159E-03 -.730E-02 0.197E+02 0.204E+03 -.112E+03 -.118E+02 -.238E+03 0.130E+03 -.799E+01 0.339E+02 -.181E+02 -.841E-03 -.159E-03 -.730E-02 -.197E+02 0.204E+03 0.112E+03 0.118E+02 -.238E+03 -.130E+03 0.799E+01 0.339E+02 0.181E+02 0.841E-03 -.159E-03 0.730E-02 0.253E+02 0.198E+03 0.108E+03 -.364E+02 -.233E+03 -.127E+03 0.112E+02 0.342E+02 0.182E+02 -.258E-02 -.993E-02 0.190E-03 -.253E+02 0.198E+03 -.108E+03 0.364E+02 -.233E+03 0.127E+03 -.112E+02 0.342E+02 -.182E+02 0.259E-02 -.993E-02 -.190E-03 -.253E+02 -.198E+03 -.108E+03 0.364E+02 0.233E+03 0.127E+03 -.112E+02 -.342E+02 -.182E+02 0.258E-02 0.993E-02 -.190E-03 0.253E+02 -.198E+03 0.108E+03 -.364E+02 0.233E+03 -.127E+03 0.112E+02 -.342E+02 0.182E+02 -.259E-02 0.993E-02 0.190E-03 0.383E+02 0.204E+01 -.213E+03 -.496E+02 -.316E-01 0.251E+03 0.113E+02 -.201E+01 -.379E+02 0.962E-02 -.171E-02 -.549E-02 -.383E+02 0.204E+01 0.213E+03 0.496E+02 -.316E-01 -.251E+03 -.113E+02 -.201E+01 0.379E+02 -.961E-02 -.171E-02 0.549E-02 -.383E+02 -.204E+01 0.213E+03 0.496E+02 0.316E-01 -.251E+03 -.113E+02 0.201E+01 0.379E+02 -.962E-02 0.171E-02 0.549E-02 0.383E+02 -.204E+01 -.213E+03 -.496E+02 0.316E-01 0.251E+03 0.113E+02 0.201E+01 -.379E+02 0.961E-02 0.171E-02 -.549E-02 -.251E+03 -.475E+02 -.807E+01 0.292E+03 0.534E+02 0.112E+02 -.408E+02 -.596E+01 -.318E+01 0.674E-02 0.254E-02 0.671E-02 0.251E+03 -.475E+02 0.807E+01 -.292E+03 0.534E+02 -.112E+02 0.408E+02 -.596E+01 0.318E+01 -.674E-02 0.254E-02 -.671E-02 0.251E+03 0.475E+02 0.807E+01 -.292E+03 -.534E+02 -.112E+02 0.408E+02 0.596E+01 0.318E+01 -.674E-02 -.254E-02 -.671E-02 -.251E+03 0.475E+02 -.807E+01 0.292E+03 -.534E+02 0.112E+02 -.408E+02 0.596E+01 -.318E+01 0.674E-02 -.254E-02 0.671E-02 -.266E+03 0.181E+02 0.310E+01 0.312E+03 -.188E+02 -.260E+01 -.467E+02 0.724E+00 -.516E+00 0.432E-02 -.568E-02 -.982E-02 0.266E+03 0.181E+02 -.310E+01 -.312E+03 -.188E+02 0.260E+01 0.467E+02 0.724E+00 0.516E+00 -.432E-02 -.568E-02 0.982E-02 0.266E+03 -.181E+02 -.310E+01 -.312E+03 0.188E+02 0.260E+01 0.467E+02 -.724E+00 0.516E+00 -.432E-02 0.568E-02 0.982E-02 -.266E+03 -.181E+02 0.310E+01 0.312E+03 0.188E+02 -.260E+01 -.467E+02 -.724E+00 -.516E+00 0.432E-02 0.568E-02 -.982E-02 0.193E+01 -.116E-04 -.115E+03 -.134E+02 0.564E-11 0.809E+02 0.114E+02 0.271E-19 0.345E+02 0.223E-01 -.346E-06 -.236E-02 -.193E+01 0.116E-04 0.115E+03 0.134E+02 -.861E-11 -.809E+02 -.114E+02 -.271E-19 -.345E+02 -.223E-01 0.346E-06 0.236E-02 0.396E+01 0.673E-05 -.118E+03 -.101E+02 0.650E-11 0.859E+02 0.611E+01 0.000E+00 0.326E+02 -.523E-02 0.515E-06 -.581E-02 -.396E+01 -.673E-05 0.118E+03 0.101E+02 0.636E-11 -.859E+02 -.611E+01 0.000E+00 -.326E+02 0.523E-02 -.515E-06 0.581E-02 0.207E+02 0.564E+02 0.837E+00 -.235E+02 -.244E+02 -.121E+02 0.274E+01 -.320E+02 0.113E+02 0.112E-02 0.427E-02 -.359E-02 -.207E+02 0.564E+02 -.837E+00 0.235E+02 -.244E+02 0.121E+02 -.274E+01 -.320E+02 -.113E+02 -.112E-02 0.427E-02 0.359E-02 -.207E+02 -.564E+02 -.837E+00 0.235E+02 0.244E+02 0.121E+02 -.274E+01 0.320E+02 -.113E+02 -.112E-02 -.427E-02 0.359E-02 0.207E+02 -.564E+02 0.837E+00 -.235E+02 0.244E+02 -.121E+02 0.274E+01 0.320E+02 0.113E+02 0.112E-02 -.427E-02 -.359E-02 0.160E+02 -.106E+03 0.158E+03 -.504E+02 0.985E+02 -.178E+03 0.345E+02 0.748E+01 0.193E+02 0.893E-02 0.414E-02 0.137E-01 -.160E+02 -.106E+03 -.158E+03 0.504E+02 0.985E+02 0.178E+03 -.345E+02 0.748E+01 -.193E+02 -.893E-02 0.414E-02 -.137E-01 -.160E+02 0.106E+03 -.158E+03 0.504E+02 -.985E+02 0.178E+03 -.345E+02 -.748E+01 -.193E+02 -.893E-02 -.414E-02 -.137E-01 0.160E+02 0.106E+03 0.158E+03 -.504E+02 -.985E+02 -.178E+03 0.345E+02 -.748E+01 0.193E+02 0.893E-02 -.414E-02 0.137E-01 0.222E+02 0.146E+03 0.233E+02 -.557E+02 -.137E+03 -.970E+01 0.335E+02 -.809E+01 -.136E+02 -.162E-01 -.553E-02 0.958E-02 -.222E+02 0.146E+03 -.233E+02 0.557E+02 -.137E+03 0.970E+01 -.335E+02 -.809E+01 0.136E+02 0.162E-01 -.553E-02 -.958E-02 -.222E+02 -.146E+03 -.233E+02 0.557E+02 0.137E+03 0.970E+01 -.335E+02 0.809E+01 0.136E+02 0.162E-01 0.553E-02 -.958E-02 0.222E+02 -.146E+03 0.233E+02 -.557E+02 0.137E+03 -.970E+01 0.335E+02 0.809E+01 -.136E+02 -.162E-01 0.553E-02 0.958E-02 -.189E+02 0.371E+02 -.284E+02 0.396E+02 -.152E+02 0.409E+02 -.207E+02 -.219E+02 -.124E+02 0.408E-02 0.110E-02 -.516E-02 0.189E+02 0.371E+02 0.284E+02 -.396E+02 -.152E+02 -.409E+02 0.207E+02 -.219E+02 0.124E+02 -.408E-02 0.110E-02 0.516E-02 0.189E+02 -.371E+02 0.284E+02 -.396E+02 0.152E+02 -.409E+02 0.207E+02 0.219E+02 0.124E+02 -.408E-02 -.110E-02 0.516E-02 -.189E+02 -.371E+02 -.284E+02 0.396E+02 0.152E+02 0.409E+02 -.207E+02 0.219E+02 -.124E+02 0.408E-02 -.110E-02 -.516E-02 0.295E+02 0.166E-04 -.520E+02 -.580E+02 -.372E-11 0.292E+02 0.285E+02 0.000E+00 0.228E+02 0.688E-02 -.119E-06 -.119E-01 -.295E+02 -.166E-04 0.520E+02 0.580E+02 0.396E-11 -.292E+02 -.285E+02 0.000E+00 -.228E+02 -.688E-02 0.119E-06 0.119E-01 -.694E+02 -.518E-05 -.421E+02 0.771E+02 0.106E-11 0.442E+02 -.778E+01 0.000E+00 -.204E+01 0.351E-03 -.172E-06 -.636E-03 0.694E+02 0.518E-05 0.421E+02 -.771E+02 -.984E-12 -.442E+02 0.778E+01 0.000E+00 0.204E+01 -.351E-03 0.172E-06 0.636E-03 0.388E+02 -.201E-05 -.864E+02 -.434E+02 0.140E-11 0.934E+02 0.471E+01 0.000E+00 -.704E+01 0.133E-02 -.127E-06 0.851E-03 -.388E+02 0.201E-05 0.864E+02 0.434E+02 -.139E-11 -.934E+02 -.471E+01 0.000E+00 0.704E+01 -.133E-02 0.127E-06 -.851E-03 -.551E+02 0.594E-05 -.379E+02 0.621E+02 -.270E-14 0.404E+02 -.698E+01 0.000E+00 -.248E+01 0.538E-03 0.165E-06 -.668E-03 0.551E+02 -.594E-05 0.379E+02 -.621E+02 0.495E-12 -.404E+02 0.698E+01 0.000E+00 0.248E+01 -.538E-03 -.165E-06 0.668E-03 0.457E+02 -.143E-06 -.926E+02 -.507E+02 0.442E-12 0.995E+02 0.492E+01 0.000E+00 -.685E+01 -.103E-03 0.428E-08 -.799E-03 -.457E+02 0.143E-06 0.926E+02 0.507E+02 0.717E-12 -.995E+02 -.492E+01 0.000E+00 0.685E+01 0.103E-03 -.428E-08 0.799E-03 -.356E+02 0.276E+02 -.488E+02 0.399E+02 -.295E+02 0.539E+02 -.433E+01 0.190E+01 -.515E+01 -.167E-03 0.407E-03 -.414E-03 0.356E+02 0.276E+02 0.488E+02 -.399E+02 -.295E+02 -.539E+02 0.433E+01 0.190E+01 0.515E+01 0.167E-03 0.407E-03 0.414E-03 0.356E+02 -.276E+02 0.488E+02 -.399E+02 0.295E+02 -.539E+02 0.433E+01 -.190E+01 0.515E+01 0.167E-03 -.407E-03 0.414E-03 -.356E+02 -.276E+02 -.488E+02 0.399E+02 0.295E+02 0.539E+02 -.433E+01 -.190E+01 -.515E+01 -.167E-03 -.407E-03 -.414E-03 0.428E+02 0.663E+02 0.175E+02 -.474E+02 -.724E+02 -.190E+02 0.457E+01 0.610E+01 0.159E+01 0.474E-03 -.429E-03 -.325E-03 -.428E+02 0.663E+02 -.175E+02 0.474E+02 -.724E+02 0.190E+02 -.457E+01 0.610E+01 -.159E+01 -.474E-03 -.430E-03 0.325E-03 -.428E+02 -.663E+02 -.175E+02 0.474E+02 0.724E+02 0.190E+02 -.457E+01 -.610E+01 -.159E+01 -.474E-03 0.429E-03 0.325E-03 0.428E+02 -.663E+02 0.175E+02 -.474E+02 0.724E+02 -.190E+02 0.457E+01 -.610E+01 0.159E+01 0.474E-03 0.430E-03 -.325E-03 -.631E+02 -.195E+02 0.449E+02 0.701E+02 0.193E+02 -.483E+02 -.701E+01 0.232E+00 0.337E+01 0.129E-02 0.173E-03 0.799E-03 0.631E+02 -.195E+02 -.449E+02 -.701E+02 0.193E+02 0.483E+02 0.701E+01 0.232E+00 -.337E+01 -.129E-02 0.173E-03 -.799E-03 0.631E+02 0.195E+02 -.449E+02 -.701E+02 -.193E+02 0.483E+02 0.701E+01 -.232E+00 -.337E+01 -.129E-02 -.173E-03 -.799E-03 -.631E+02 0.195E+02 0.449E+02 0.701E+02 -.193E+02 -.483E+02 -.701E+01 -.232E+00 0.337E+01 0.129E-02 -.173E-03 0.799E-03 -.172E+02 -.459E+02 -.233E+02 0.183E+02 0.495E+02 0.302E+02 -.105E+01 -.361E+01 -.692E+01 0.411E-03 0.167E-03 0.505E-03 0.172E+02 -.459E+02 0.233E+02 -.183E+02 0.495E+02 -.302E+02 0.105E+01 -.361E+01 0.692E+01 -.411E-03 0.167E-03 -.505E-03 0.172E+02 0.459E+02 0.233E+02 -.183E+02 -.495E+02 -.302E+02 0.105E+01 0.361E+01 0.692E+01 -.411E-03 -.167E-03 -.505E-03 -.172E+02 0.459E+02 -.233E+02 0.183E+02 -.495E+02 0.302E+02 -.105E+01 0.361E+01 -.692E+01 0.411E-03 -.167E-03 0.505E-03 -.333E+02 0.154E+02 0.587E+02 0.365E+02 -.128E+02 -.657E+02 -.312E+01 -.265E+01 0.697E+01 -.142E-03 0.143E-04 -.158E-03 0.333E+02 0.154E+02 -.587E+02 -.365E+02 -.128E+02 0.657E+02 0.312E+01 -.265E+01 -.697E+01 0.143E-03 0.140E-04 0.159E-03 0.333E+02 -.154E+02 -.587E+02 -.365E+02 0.128E+02 0.657E+02 0.312E+01 0.265E+01 -.697E+01 0.142E-03 -.143E-04 0.158E-03 -.333E+02 -.154E+02 0.587E+02 0.365E+02 0.128E+02 -.657E+02 -.312E+01 0.265E+01 0.697E+01 -.143E-03 -.140E-04 -.159E-03 -.435E+02 0.672E+02 -.126E+02 0.482E+02 -.731E+02 0.155E+02 -.471E+01 0.587E+01 -.290E+01 -.916E-03 -.233E-03 0.432E-03 0.435E+02 0.672E+02 0.126E+02 -.482E+02 -.731E+02 -.155E+02 0.471E+01 0.587E+01 0.290E+01 0.917E-03 -.232E-03 -.432E-03 0.435E+02 -.672E+02 0.126E+02 -.482E+02 0.731E+02 -.155E+02 0.471E+01 -.587E+01 0.290E+01 0.916E-03 0.233E-03 -.432E-03 -.435E+02 -.672E+02 -.126E+02 0.482E+02 0.731E+02 0.155E+02 -.471E+01 -.587E+01 -.290E+01 -.917E-03 0.232E-03 0.432E-03 -.100E+01 0.804E+02 -.488E+01 0.153E+01 -.881E+02 0.453E+01 -.551E+00 0.764E+01 0.343E+00 0.335E-03 -.187E-03 -.159E-03 0.100E+01 0.804E+02 0.488E+01 -.153E+01 -.881E+02 -.453E+01 0.551E+00 0.764E+01 -.343E+00 -.335E-03 -.187E-03 0.159E-03 0.100E+01 -.804E+02 0.488E+01 -.153E+01 0.881E+02 -.453E+01 0.551E+00 -.764E+01 -.343E+00 -.335E-03 0.187E-03 0.159E-03 -.100E+01 -.804E+02 -.488E+01 0.153E+01 0.881E+02 0.453E+01 -.551E+00 -.764E+01 0.343E+00 0.335E-03 0.187E-03 -.159E-03 0.427E+02 -.106E+02 0.221E+02 -.491E+02 0.123E+02 -.260E+02 0.644E+01 -.173E+01 0.397E+01 0.934E-03 0.930E-04 0.144E-03 -.427E+02 -.106E+02 -.221E+02 0.491E+02 0.123E+02 0.260E+02 -.644E+01 -.173E+01 -.397E+01 -.934E-03 0.931E-04 -.144E-03 -.427E+02 0.106E+02 -.221E+02 0.491E+02 -.123E+02 0.260E+02 -.644E+01 0.173E+01 -.397E+01 -.934E-03 -.930E-04 -.144E-03 0.427E+02 0.106E+02 0.221E+02 -.491E+02 -.123E+02 -.260E+02 0.644E+01 0.173E+01 0.397E+01 0.934E-03 -.931E-04 0.144E-03 -.593E+02 0.512E-05 0.176E+02 0.663E+02 -.795E-12 -.202E+02 -.696E+01 0.000E+00 0.261E+01 0.262E-03 0.973E-07 -.909E-03 0.593E+02 -.512E-05 -.176E+02 -.663E+02 0.753E-12 0.202E+02 0.696E+01 0.000E+00 -.261E+01 -.262E-03 -.973E-07 0.909E-03 0.129E+02 0.155E-05 -.802E+02 -.133E+02 -.290E-12 0.883E+02 0.395E+00 0.000E+00 -.811E+01 0.820E-03 0.232E-07 -.306E-03 -.129E+02 -.155E-05 0.802E+02 0.133E+02 0.101E-11 -.883E+02 -.395E+00 0.000E+00 0.811E+01 -.820E-03 -.232E-07 0.306E-03 ----------------------------------------------------------------------------------------------- -.298E-10 -.154E-09 0.305E-10 -.432E-12 0.157E-12 -.341E-12 0.533E-14 -.711E-14 -.533E-14 -.504E-12 0.569E-10 -.376E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35246 0.00000 3.85918 -0.006259 -0.000000 -0.000582 5.47698 0.00000 5.51894 0.006259 -0.000000 0.000582 2.97024 0.00000 8.96937 0.006718 -0.000000 -0.022079 15.85919 0.00000 0.40875 -0.006718 -0.000000 0.022079 22.80195 4.93160 7.86232 0.007172 -0.002373 0.004084 15.70705 4.93160 1.43128 -0.007172 -0.002373 -0.004084 5.86727 3.08974 1.47354 -0.007172 0.002373 -0.004084 12.96216 3.08974 7.90458 0.007172 0.002373 0.004084 9.41472 0.00000 4.68906 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.49483 4.01067 4.71019 0.000000 -0.000000 0.000000 14.33461 4.01067 4.66793 0.000000 -0.000000 0.000000 19.47643 3.99465 2.20590 0.004385 -0.005890 -0.001009 19.03257 3.99465 7.08769 -0.004385 -0.005890 0.001009 9.19279 4.02669 7.12996 -0.004385 0.005890 0.001009 9.63665 4.02669 2.24816 0.004385 0.005890 -0.001009 21.12777 5.31134 4.81320 0.001185 -0.002059 -0.013348 17.38122 5.31134 4.48039 -0.001185 -0.002059 0.013348 7.54144 2.71000 4.52265 -0.001185 0.002059 0.013348 11.28799 2.71000 4.85546 0.001185 0.002059 -0.013348 16.89675 2.73230 9.23306 -0.012482 0.010141 -0.014499 21.61225 2.73230 0.06053 0.012482 0.010141 0.014499 11.77246 5.28905 0.10279 0.012482 -0.010141 0.014499 7.05697 5.28905 9.27532 -0.012482 -0.010141 -0.014499 3.74611 0.00000 2.73235 0.009038 -0.000000 -0.008526 15.08333 0.00000 6.64577 -0.009038 -0.000000 0.008526 2.14569 0.00000 5.97229 0.012460 -0.000000 -0.008220 16.68374 0.00000 3.40582 -0.012460 -0.000000 0.008220 23.17175 6.24877 1.14161 -0.007961 0.005932 0.002492 15.33725 6.24877 8.15199 0.007961 0.005932 -0.002492 5.49746 1.77257 8.19425 0.007961 -0.005932 -0.002492 13.33197 1.77257 1.18387 -0.007961 -0.005932 0.002492 20.28271 3.84313 8.65696 -0.002648 0.010721 -0.023155 18.22628 3.84313 0.63664 0.002648 0.010721 0.023155 8.38650 4.17822 0.67890 0.002648 -0.010721 0.023155 10.44293 4.17822 8.69922 -0.002648 -0.010721 -0.023155 20.68320 4.17541 3.96205 0.010724 0.018667 -0.003571 17.82580 4.17541 5.33155 -0.010724 0.018667 0.003571 7.98602 3.84593 5.37381 -0.010724 -0.018667 0.003571 10.84342 3.84593 4.00431 0.010724 -0.018667 -0.003571 20.56185 5.17669 6.16679 0.002731 -0.001947 -0.008633 17.94714 5.17669 3.12680 -0.002731 -0.001947 0.008633 8.10736 2.84466 3.16906 -0.002731 0.001947 0.008633 10.72207 2.84466 6.20905 0.002731 0.001947 -0.008633 20.69444 6.60479 4.18287 0.018503 -0.021247 0.009807 17.81456 6.60479 5.11073 -0.018503 -0.021247 -0.009807 7.97478 1.41655 5.15299 -0.018503 0.021247 -0.009807 10.85466 1.41655 4.22513 0.018503 0.021247 0.009807 20.25356 1.43454 8.99368 0.002329 -0.014475 -0.011604 18.25544 1.43454 0.29991 -0.002329 -0.014475 0.011604 8.41565 6.58680 0.34217 -0.002329 0.014475 0.011604 10.41378 6.58680 9.03595 0.002329 0.014475 -0.011604 21.09768 2.96513 1.45065 -0.021251 -0.007230 0.015611 17.41132 2.96513 7.84295 0.021251 -0.007230 -0.015611 7.57153 5.05621 7.88521 0.021251 0.007230 -0.015611 11.25790 5.05621 1.49291 -0.021251 0.007230 0.015611 22.61453 5.36035 4.89370 -0.022827 0.016764 -0.008720 15.89446 5.36035 4.39990 0.022827 0.016764 0.008720 6.05468 2.66100 4.44216 0.022827 -0.016764 0.008720 12.77475 2.66100 4.93596 -0.022827 -0.016764 -0.008720 3.40549 2.70317 0.15596 0.010575 0.004692 0.005206 15.42394 2.70317 9.22215 -0.010575 0.004692 -0.005206 25.26372 5.31817 9.17989 -0.010575 -0.004692 -0.005206 13.24527 5.31817 0.11370 0.010575 -0.004692 0.005206 0.59050 0.00000 1.99996 -0.001808 -0.000000 0.019421 18.23893 0.00000 7.37816 0.001808 -0.000000 -0.019421 9.96767 0.00000 6.64289 0.006387 -0.000000 -0.002741 8.86176 0.00000 2.73523 -0.006387 -0.000000 0.002741 3.63961 2.74119 6.11510 -0.020053 0.008183 -0.016218 15.18982 2.74119 3.26302 0.020053 0.008183 0.016218 25.02960 5.28016 3.22076 0.020053 -0.008183 0.016218 13.47939 5.28016 6.07284 -0.020053 -0.008183 -0.016218 20.19382 5.82652 1.56333 0.011568 -0.008486 -0.011506 18.31517 5.82652 7.73027 -0.011568 -0.008486 0.011506 8.47539 2.19482 7.77253 -0.011568 0.008486 0.011506 10.35404 2.19482 1.60559 0.011568 0.008486 -0.011506 19.81281 2.39049 6.02845 0.001703 0.010461 -0.006018 18.69619 2.39049 3.26515 -0.001703 0.010461 0.006018 8.85641 5.63085 3.30741 -0.001703 -0.010461 0.006018 9.97302 5.63085 6.07071 0.001703 -0.010461 -0.006018 3.57989 3.00562 3.19844 -0.011743 0.009394 -0.003563 15.24954 3.00562 6.17968 0.011743 0.009394 0.003563 25.08932 5.01572 6.13742 0.011743 -0.009394 0.003563 13.41968 5.01572 3.15618 -0.011743 -0.009394 -0.003563 12.31379 0.00000 7.80695 0.000710 -0.000000 0.006102 6.51564 0.00000 1.57117 -0.000710 -0.000000 -0.006102 1.53605 0.00000 2.26795 -0.034371 -0.000000 0.003758 17.29339 0.00000 7.11017 0.034371 -0.000000 -0.003758 0.06401 0.00000 2.81534 -0.008462 -0.000000 0.005721 18.76542 0.00000 6.56278 0.008462 -0.000000 -0.005721 10.90260 0.00000 6.99259 -0.002759 -0.000000 0.027837 7.92683 0.00000 2.38553 0.002759 -0.000000 -0.027837 9.40584 0.00000 7.43596 0.000482 -0.000000 0.001458 9.42359 0.00000 1.94216 -0.000482 -0.000000 -0.001458 4.25753 2.44408 6.85341 0.004038 -0.007031 -0.000361 14.57190 2.44408 2.52471 -0.004038 -0.007031 0.000361 24.41168 5.57726 2.48244 -0.004038 0.007031 0.000361 14.09732 5.57726 6.81115 0.004038 0.007031 -0.000361 3.07178 1.95599 5.92209 -0.005516 0.010826 0.004495 15.75766 1.95599 3.45603 0.005516 0.010826 -0.004495 25.59744 6.06535 3.41377 0.005516 -0.010826 -0.004495 12.91156 6.06535 5.87983 -0.005516 -0.010826 0.004495 21.09658 5.80082 1.15757 -0.018469 -0.010927 -0.014292 17.41241 5.80082 8.13603 0.018469 -0.010927 0.014292 7.57263 2.22053 8.17829 0.018469 0.010927 0.014292 11.25680 2.22053 1.19983 -0.018469 0.010927 -0.014292 20.34772 6.27641 2.42901 0.008699 0.008226 -0.000921 18.16127 6.27641 6.86459 -0.008699 0.008226 0.000921 8.32149 1.74494 6.90685 -0.008699 -0.008226 0.000921 10.50794 1.74494 2.47127 0.008699 -0.008226 -0.000921 20.21237 2.70317 5.18527 0.000654 -0.001875 0.005832 18.29662 2.70317 4.10833 -0.000654 -0.001875 -0.005832 8.45684 5.31818 4.15059 -0.000654 0.001875 -0.005832 10.37259 5.31818 5.22753 0.000654 0.001875 0.005832 20.40241 1.68162 6.36681 -0.003449 -0.010772 0.015710 18.10658 1.68162 2.92679 0.003449 -0.010772 -0.015710 8.26680 6.33973 2.96905 0.003449 0.010772 -0.015710 10.56263 6.33973 6.40907 -0.003449 0.010772 0.015710 3.64326 2.01866 3.14849 0.002088 0.004807 0.005266 15.18617 2.01866 6.22963 -0.002088 0.004807 -0.005266 25.02595 6.00268 6.18737 -0.002088 -0.004807 -0.005266 13.48304 6.00268 3.10623 0.002088 -0.004807 0.005266 22.43408 3.21372 2.60426 0.002978 -0.012829 0.007851 16.07492 3.21372 6.68934 -0.002978 -0.012829 -0.007851 6.23514 4.80762 6.73160 -0.002978 0.012829 -0.007851 12.59429 4.80762 2.64652 0.002978 0.012829 0.007851 13.25566 0.00000 7.48846 -0.007816 -0.000000 0.011433 5.57378 0.00000 1.88965 0.007816 -0.000000 -0.011433 12.29735 0.00000 8.78821 -0.008972 -0.000000 0.012054 6.53208 0.00000 0.58990 0.008972 -0.000000 -0.012054 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3068019128 eV energy without entropy= -689.3068019128 energy(sigma->0) = -689.30680191 d Force = 0.2977337E-03[ 0.287E-03, 0.309E-03] d Energy = 0.3411671E-03-0.434E-04 d Force = 0.5343508E+00[ 0.534E+00, 0.534E+00] d Ewald = 0.1923644E+00 0.342E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1089557E-02 (-0.2876334E-01) number of electron 560.0000050 magnetization augmentation part 35.1290207 magnetization free energy = -0.676722778742E+03 energy without entropy= -0.676722778742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4930230E-03 (-0.6031133E-03) number of electron 560.0000050 magnetization augmentation part 35.1268271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9983 0.9983 free energy = -0.676723271765E+03 energy without entropy= -0.676723271765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3411697E-04 (-0.1207720E-04) number of electron 560.0000050 magnetization augmentation part 35.1265972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4773 1.0316 1.9230 free energy = -0.676723237648E+03 energy without entropy= -0.676723237648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3460547E-05 (-0.9734669E-05) number of electron 560.0000050 magnetization augmentation part 35.1265972 magnetization free energy = -0.676723234187E+03 energy without entropy= -0.676723234187E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3924 2 -35.3924 3 -34.8670 4 -34.8670 5 -34.8161 6 -34.8161 7 -34.8161 8 -34.8161 9 -38.9955 10 -38.7562 11 -38.8993 12 -38.8993 13 -38.8623 14 -38.8623 15 -38.8623 16 -38.8623 17 -95.1188 18 -95.1188 19 -95.1188 20 -95.1188 21 -94.6086 22 -94.6086 23 -94.6086 24 -94.6086 25 -93.8073 26 -93.8073 27 -93.5114 28 -93.5114 29 -93.1293 30 -93.1293 31 -93.1293 32 -93.1293 33 -74.2133 34 -74.2133 35 -74.2133 36 -74.2133 37 -74.6753 38 -74.6753 39 -74.6753 40 -74.6753 41 -74.5648 42 -74.5648 43 -74.5648 44 -74.5648 45 -74.8091 46 -74.8091 47 -74.8091 48 -74.8091 49 -74.2385 50 -74.2385 51 -74.2385 52 -74.2385 53 -74.3041 54 -74.3041 55 -74.3041 56 -74.3041 57 -74.6973 58 -74.6973 59 -74.6973 60 -74.6973 61 -73.9608 62 -73.9608 63 -73.9608 64 -73.9608 65 -74.9837 66 -74.9837 67 -74.8006 68 -74.8006 69 -75.0684 70 -75.0684 71 -75.0684 72 -75.0684 73 -74.6609 74 -74.6609 75 -74.6609 76 -74.6609 77 -75.1086 78 -75.1085 79 -75.1086 80 -75.1085 81 -74.9348 82 -74.9348 83 -74.9348 84 -74.9348 85 -75.0477 86 -75.0477 87 -38.5063 88 -38.5063 89 -38.9425 90 -38.9425 91 -37.9669 92 -37.9669 93 -38.8496 94 -38.8496 95 -38.1471 96 -38.1471 97 -38.1471 98 -38.1471 99 -38.6434 100 -38.6435 101 -38.6434 102 -38.6435 103 -38.0301 104 -38.0300 105 -38.0301 106 -38.0300 107 -38.3095 108 -38.3095 109 -38.3095 110 -38.3095 111 -38.6654 112 -38.6654 113 -38.6654 114 -38.6654 115 -38.6632 116 -38.6632 117 -38.6632 118 -38.6632 119 -38.4331 120 -38.4331 121 -38.4331 122 -38.4331 123 -38.1692 124 -38.1692 125 -38.1692 126 -38.1692 127 -38.5145 128 -38.5145 129 -38.7194 130 -38.7194 E-fermi : -0.0544 XC(G=0): -8.6417 alpha+bet : -7.8896 Fermi energy: -0.0543809308 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1137 2.00000 2 -28.1137 2.00000 3 -27.6133 2.00000 4 -27.6131 2.00000 5 -27.5556 2.00000 6 -27.5555 2.00000 7 -27.5489 2.00000 8 -27.5489 2.00000 9 -23.5715 2.00000 10 -23.5615 2.00000 11 -23.4963 2.00000 12 -23.4927 2.00000 13 -23.0491 2.00000 14 -23.0441 2.00000 15 -22.9920 2.00000 16 -22.9876 2.00000 17 -19.9267 2.00000 18 -19.9060 2.00000 19 -19.8573 2.00000 20 -19.8455 2.00000 21 -19.7977 2.00000 22 -19.7950 2.00000 23 -19.7644 2.00000 24 -19.7246 2.00000 25 -19.6785 2.00000 26 -19.6770 2.00000 27 -19.6562 2.00000 28 -19.6314 2.00000 29 -19.6222 2.00000 30 -19.6173 2.00000 31 -19.5800 2.00000 32 -19.5751 2.00000 33 -19.5587 2.00000 34 -19.5547 2.00000 35 -19.5367 2.00000 36 -19.4971 2.00000 37 -19.3681 2.00000 38 -19.3517 2.00000 39 -19.3271 2.00000 40 -19.3128 2.00000 41 -19.3112 2.00000 42 -19.3043 2.00000 43 -19.2559 2.00000 44 -19.2467 2.00000 45 -19.2376 2.00000 46 -19.2297 2.00000 47 -19.1980 2.00000 48 -19.1979 2.00000 49 -19.1499 2.00000 50 -19.1364 2.00000 51 -18.9089 2.00000 52 -18.8658 2.00000 53 -18.8446 2.00000 54 -18.8204 2.00000 55 -18.8103 2.00000 56 -18.8015 2.00000 57 -18.7736 2.00000 58 -18.7710 2.00000 59 -18.7412 2.00000 60 -18.7331 2.00000 61 -18.6914 2.00000 62 -18.6772 2.00000 63 -13.4816 2.00000 64 -13.4805 2.00000 65 -13.1202 2.00000 66 -13.1178 2.00000 67 -12.9047 2.00000 68 -12.9016 2.00000 69 -12.7641 2.00000 70 -12.7615 2.00000 71 -11.6337 2.00000 72 -11.6333 2.00000 73 -11.6130 2.00000 74 -11.6107 2.00000 75 -11.5763 2.00000 76 -11.5761 2.00000 77 -11.1724 2.00000 78 -11.1648 2.00000 79 -11.1496 2.00000 80 -11.1425 2.00000 81 -11.1294 2.00000 82 -11.1285 2.00000 83 -11.1213 2.00000 84 -11.1102 2.00000 85 -11.0996 2.00000 86 -11.0947 2.00000 87 -11.0772 2.00000 88 -11.0740 2.00000 89 -11.0507 2.00000 90 -11.0479 2.00000 91 -11.0475 2.00000 92 -11.0458 2.00000 93 -11.0365 2.00000 94 -11.0351 2.00000 95 -9.5957 2.00000 96 -9.4106 2.00000 97 -9.3579 2.00000 98 -9.1846 2.00000 99 -8.9776 2.00000 100 -8.7424 2.00000 101 -8.7375 2.00000 102 -8.6169 2.00000 103 -8.0647 2.00000 104 -7.9853 2.00000 105 -7.7843 2.00000 106 -7.7700 2.00000 107 -7.7575 2.00000 108 -7.7456 2.00000 109 -7.6778 2.00000 110 -7.6708 2.00000 111 -7.5617 2.00000 112 -7.5611 2.00000 113 -7.5059 2.00000 114 -7.4969 2.00000 115 -7.4822 2.00000 116 -7.4684 2.00000 117 -7.4224 2.00000 118 -7.4197 2.00000 119 -7.3869 2.00000 120 -7.2757 2.00000 121 -7.2709 2.00000 122 -7.2413 2.00000 123 -7.1516 2.00000 124 -7.1267 2.00000 125 -7.0657 2.00000 126 -7.0146 2.00000 127 -6.9868 2.00000 128 -6.8395 2.00000 129 -6.8391 2.00000 130 -6.7288 2.00000 131 -6.6977 2.00000 132 -6.6797 2.00000 133 -6.6701 2.00000 134 -6.6159 2.00000 135 -6.5654 2.00000 136 -6.5551 2.00000 137 -6.4158 2.00000 138 -6.3519 2.00000 139 -6.2732 2.00000 140 -6.2572 2.00000 141 -6.2355 2.00000 142 -6.1152 2.00000 143 -6.1129 2.00000 144 -6.1052 2.00000 145 -5.8998 2.00000 146 -5.8904 2.00000 147 -5.7149 2.00000 148 -5.6784 2.00000 149 -5.4369 2.00000 150 -5.3878 2.00000 151 -5.2361 2.00000 152 -5.2050 2.00000 153 -5.0213 2.00000 154 -4.9432 2.00000 155 -4.9417 2.00000 156 -4.8047 2.00000 157 -4.7956 2.00000 158 -4.7511 2.00000 159 -4.6537 2.00000 160 -4.6390 2.00000 161 -4.6118 2.00000 162 -4.5502 2.00000 163 -4.5132 2.00000 164 -4.4803 2.00000 165 -4.3495 2.00000 166 -4.3414 2.00000 167 -4.1529 2.00000 168 -4.1334 2.00000 169 -3.9078 2.00000 170 -3.7990 2.00000 171 -3.7981 2.00000 172 -3.7764 2.00000 173 -3.7038 2.00000 174 -3.6808 2.00000 175 -3.6130 2.00000 176 -3.5631 2.00000 177 -3.4912 2.00000 178 -3.4613 2.00000 179 -3.4574 2.00000 180 -3.3948 2.00000 181 -3.3350 2.00000 182 -3.2871 2.00000 183 -3.2706 2.00000 184 -3.2427 2.00000 185 -3.2332 2.00000 186 -3.2281 2.00000 187 -3.1862 2.00000 188 -3.1687 2.00000 189 -3.1012 2.00000 190 -3.0966 2.00000 191 -3.0945 2.00000 192 -3.0187 2.00000 193 -2.9460 2.00000 194 -2.9456 2.00000 195 -2.8817 2.00000 196 -2.8515 2.00000 197 -2.8371 2.00000 198 -2.8129 2.00000 199 -2.7719 2.00000 200 -2.7431 2.00000 201 -2.7363 2.00000 202 -2.7093 2.00000 203 -2.5577 2.00000 204 -2.5132 2.00000 205 -2.5126 2.00000 206 -2.4844 2.00000 207 -2.4781 2.00000 208 -2.4691 2.00000 209 -2.3746 2.00000 210 -2.3424 2.00000 211 -2.3278 2.00000 212 -2.3221 2.00000 213 -2.2779 2.00000 214 -2.2494 2.00000 215 -2.2415 2.00000 216 -2.2007 2.00000 217 -2.1580 2.00000 218 -2.1194 2.00000 219 -2.0015 2.00000 220 -1.9680 2.00000 221 -1.9379 2.00000 222 -1.9018 2.00000 223 -1.8250 2.00000 224 -1.8176 2.00000 225 -1.7962 2.00000 226 -1.7921 2.00000 227 -1.7612 2.00000 228 -1.6595 2.00000 229 -1.6516 2.00000 230 -1.6451 2.00000 231 -1.5982 2.00000 232 -1.5811 2.00000 233 -1.5570 2.00000 234 -1.5505 2.00000 235 -1.4364 2.00000 236 -1.4225 2.00000 237 -1.3904 2.00000 238 -1.3817 2.00000 239 -1.3579 2.00000 240 -1.3454 2.00000 241 -1.3222 2.00000 242 -1.3114 2.00000 243 -1.2961 2.00000 244 -1.2901 2.00000 245 -1.2481 2.00000 246 -1.2327 2.00000 247 -1.2156 2.00000 248 -1.1967 2.00000 249 -1.1648 2.00000 250 -1.1497 2.00000 251 -1.1082 2.00000 252 -1.0791 2.00000 253 -1.0731 2.00000 254 -1.0667 2.00000 255 -1.0352 2.00000 256 -0.9937 2.00000 257 -0.9819 2.00000 258 -0.9391 2.00000 259 -0.9319 2.00000 260 -0.9142 2.00000 261 -0.8984 2.00000 262 -0.8910 2.00000 263 -0.8854 2.00000 264 -0.8823 2.00000 265 -0.8511 2.00000 266 -0.8344 2.00000 267 -0.7807 2.00000 268 -0.7344 2.00000 269 -0.7049 2.00000 270 -0.6622 2.00000 271 -0.6459 2.00000 272 -0.6323 2.00000 273 -0.6159 2.00000 274 -0.6122 2.00000 275 -0.5738 2.00000 276 -0.5535 2.00000 277 -0.4691 2.00000 278 -0.4668 2.00000 279 -0.3737 2.00000 280 -0.3343 2.00000 281 4.6514 0.00000 282 5.7821 0.00000 283 5.9275 0.00000 284 6.3798 0.00000 285 6.3961 0.00000 286 6.5375 0.00000 287 6.5491 0.00000 288 6.6722 0.00000 289 6.8317 0.00000 290 6.8877 0.00000 291 7.0958 0.00000 292 7.1356 0.00000 293 7.1811 0.00000 294 7.2371 0.00000 295 7.2716 0.00000 296 7.3246 0.00000 297 7.3555 0.00000 298 7.3974 0.00000 299 7.6454 0.00000 300 7.6927 0.00000 301 7.7223 0.00000 302 7.7289 0.00000 303 7.7400 0.00000 304 7.7703 0.00000 305 7.7904 0.00000 306 7.8501 0.00000 307 7.8695 0.00000 308 7.9025 0.00000 309 7.9092 0.00000 310 7.9438 0.00000 311 7.9561 0.00000 312 7.9712 0.00000 313 7.9969 0.00000 314 8.0409 0.00000 315 8.0988 0.00000 316 8.1014 0.00000 317 8.1195 0.00000 318 8.1704 0.00000 319 8.1833 0.00000 320 8.1936 0.00000 321 8.2397 0.00000 322 8.2786 0.00000 323 8.3073 0.00000 324 8.4157 0.00000 325 8.4250 0.00000 326 8.4285 0.00000 327 8.4368 0.00000 328 8.4412 0.00000 329 8.5268 0.00000 330 8.5459 0.00000 331 8.6189 0.00000 332 8.6321 0.00000 333 8.6458 0.00000 334 8.6943 0.00000 335 8.7071 0.00000 336 8.7707 0.00000 337 8.8127 0.00000 338 8.8391 0.00000 339 8.9004 0.00000 340 8.9264 0.00000 341 8.9282 0.00000 342 8.9524 0.00000 343 8.9987 0.00000 344 9.0255 0.00000 345 9.0376 0.00000 346 9.1080 0.00000 347 9.1191 0.00000 348 9.1340 0.00000 349 9.1652 0.00000 350 9.1879 0.00000 351 9.2158 0.00000 352 9.2401 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1137 2.00000 2 -28.1137 2.00000 3 -27.6132 2.00000 4 -27.6132 2.00000 5 -27.5555 2.00000 6 -27.5555 2.00000 7 -27.5489 2.00000 8 -27.5489 2.00000 9 -23.5707 2.00000 10 -23.5623 2.00000 11 -23.4971 2.00000 12 -23.4919 2.00000 13 -23.0497 2.00000 14 -23.0435 2.00000 15 -22.9914 2.00000 16 -22.9882 2.00000 17 -19.9215 2.00000 18 -19.9125 2.00000 19 -19.8548 2.00000 20 -19.8448 2.00000 21 -19.7976 2.00000 22 -19.7968 2.00000 23 -19.7619 2.00000 24 -19.7316 2.00000 25 -19.6775 2.00000 26 -19.6738 2.00000 27 -19.6547 2.00000 28 -19.6284 2.00000 29 -19.6271 2.00000 30 -19.6138 2.00000 31 -19.5844 2.00000 32 -19.5789 2.00000 33 -19.5559 2.00000 34 -19.5543 2.00000 35 -19.5361 2.00000 36 -19.4962 2.00000 37 -19.3676 2.00000 38 -19.3521 2.00000 39 -19.3269 2.00000 40 -19.3123 2.00000 41 -19.3107 2.00000 42 -19.3053 2.00000 43 -19.2511 2.00000 44 -19.2461 2.00000 45 -19.2450 2.00000 46 -19.2303 2.00000 47 -19.2015 2.00000 48 -19.1913 2.00000 49 -19.1468 2.00000 50 -19.1402 2.00000 51 -18.9088 2.00000 52 -18.8663 2.00000 53 -18.8446 2.00000 54 -18.8209 2.00000 55 -18.8103 2.00000 56 -18.8007 2.00000 57 -18.7733 2.00000 58 -18.7705 2.00000 59 -18.7417 2.00000 60 -18.7330 2.00000 61 -18.6917 2.00000 62 -18.6772 2.00000 63 -13.4814 2.00000 64 -13.4808 2.00000 65 -13.1204 2.00000 66 -13.1175 2.00000 67 -12.9035 2.00000 68 -12.9030 2.00000 69 -12.7629 2.00000 70 -12.7624 2.00000 71 -11.6340 2.00000 72 -11.6335 2.00000 73 -11.6123 2.00000 74 -11.6115 2.00000 75 -11.5762 2.00000 76 -11.5761 2.00000 77 -11.1693 2.00000 78 -11.1691 2.00000 79 -11.1471 2.00000 80 -11.1468 2.00000 81 -11.1255 2.00000 82 -11.1247 2.00000 83 -11.1201 2.00000 84 -11.1189 2.00000 85 -11.0958 2.00000 86 -11.0955 2.00000 87 -11.0759 2.00000 88 -11.0758 2.00000 89 -11.0499 2.00000 90 -11.0496 2.00000 91 -11.0466 2.00000 92 -11.0466 2.00000 93 -11.0357 2.00000 94 -11.0356 2.00000 95 -9.5898 2.00000 96 -9.4199 2.00000 97 -9.3536 2.00000 98 -9.1966 2.00000 99 -8.9405 2.00000 100 -8.7869 2.00000 101 -8.7290 2.00000 102 -8.6091 2.00000 103 -8.0368 2.00000 104 -8.0147 2.00000 105 -7.7946 2.00000 106 -7.7783 2.00000 107 -7.7367 2.00000 108 -7.7233 2.00000 109 -7.6908 2.00000 110 -7.6360 2.00000 111 -7.6147 2.00000 112 -7.5456 2.00000 113 -7.5293 2.00000 114 -7.5269 2.00000 115 -7.4670 2.00000 116 -7.4338 2.00000 117 -7.4140 2.00000 118 -7.4037 2.00000 119 -7.3783 2.00000 120 -7.3192 2.00000 121 -7.2580 2.00000 122 -7.2118 2.00000 123 -7.1678 2.00000 124 -7.1414 2.00000 125 -7.0493 2.00000 126 -7.0153 2.00000 127 -6.9677 2.00000 128 -6.9625 2.00000 129 -6.7923 2.00000 130 -6.7239 2.00000 131 -6.6816 2.00000 132 -6.6719 2.00000 133 -6.6485 2.00000 134 -6.6105 2.00000 135 -6.5635 2.00000 136 -6.5521 2.00000 137 -6.4390 2.00000 138 -6.3435 2.00000 139 -6.2801 2.00000 140 -6.2498 2.00000 141 -6.2460 2.00000 142 -6.1193 2.00000 143 -6.1089 2.00000 144 -6.1053 2.00000 145 -5.9080 2.00000 146 -5.8829 2.00000 147 -5.7073 2.00000 148 -5.6847 2.00000 149 -5.4190 2.00000 150 -5.3990 2.00000 151 -5.2615 2.00000 152 -5.2032 2.00000 153 -5.0000 2.00000 154 -4.9783 2.00000 155 -4.8653 2.00000 156 -4.8231 2.00000 157 -4.7549 2.00000 158 -4.7275 2.00000 159 -4.7114 2.00000 160 -4.6537 2.00000 161 -4.6313 2.00000 162 -4.5478 2.00000 163 -4.4915 2.00000 164 -4.4878 2.00000 165 -4.3605 2.00000 166 -4.3481 2.00000 167 -4.1597 2.00000 168 -4.1292 2.00000 169 -3.9220 2.00000 170 -3.8086 2.00000 171 -3.7890 2.00000 172 -3.7617 2.00000 173 -3.6962 2.00000 174 -3.6862 2.00000 175 -3.6183 2.00000 176 -3.5845 2.00000 177 -3.4792 2.00000 178 -3.4735 2.00000 179 -3.4552 2.00000 180 -3.4094 2.00000 181 -3.3306 2.00000 182 -3.2912 2.00000 183 -3.2650 2.00000 184 -3.2473 2.00000 185 -3.1993 2.00000 186 -3.1975 2.00000 187 -3.1754 2.00000 188 -3.1506 2.00000 189 -3.1446 2.00000 190 -3.1020 2.00000 191 -3.0788 2.00000 192 -3.0123 2.00000 193 -2.9587 2.00000 194 -2.9391 2.00000 195 -2.9278 2.00000 196 -2.8568 2.00000 197 -2.8347 2.00000 198 -2.7825 2.00000 199 -2.7550 2.00000 200 -2.7497 2.00000 201 -2.7468 2.00000 202 -2.6930 2.00000 203 -2.5275 2.00000 204 -2.5165 2.00000 205 -2.5100 2.00000 206 -2.4978 2.00000 207 -2.4789 2.00000 208 -2.4774 2.00000 209 -2.3864 2.00000 210 -2.3451 2.00000 211 -2.3223 2.00000 212 -2.3162 2.00000 213 -2.2734 2.00000 214 -2.2470 2.00000 215 -2.2434 2.00000 216 -2.2068 2.00000 217 -2.1501 2.00000 218 -2.1289 2.00000 219 -1.9900 2.00000 220 -1.9695 2.00000 221 -1.9498 2.00000 222 -1.9405 2.00000 223 -1.8402 2.00000 224 -1.8215 2.00000 225 -1.7867 2.00000 226 -1.7708 2.00000 227 -1.7187 2.00000 228 -1.6804 2.00000 229 -1.6564 2.00000 230 -1.6550 2.00000 231 -1.5850 2.00000 232 -1.5786 2.00000 233 -1.5714 2.00000 234 -1.5173 2.00000 235 -1.4716 2.00000 236 -1.4051 2.00000 237 -1.3888 2.00000 238 -1.3822 2.00000 239 -1.3522 2.00000 240 -1.3469 2.00000 241 -1.3382 2.00000 242 -1.3198 2.00000 243 -1.2872 2.00000 244 -1.2677 2.00000 245 -1.2548 2.00000 246 -1.2521 2.00000 247 -1.1943 2.00000 248 -1.1911 2.00000 249 -1.1803 2.00000 250 -1.1279 2.00000 251 -1.1040 2.00000 252 -1.1033 2.00000 253 -1.0854 2.00000 254 -1.0614 2.00000 255 -1.0475 2.00000 256 -0.9888 2.00000 257 -0.9734 2.00000 258 -0.9408 2.00000 259 -0.9386 2.00000 260 -0.9188 2.00000 261 -0.9119 2.00000 262 -0.8992 2.00000 263 -0.8888 2.00000 264 -0.8855 2.00000 265 -0.8131 2.00000 266 -0.8104 2.00000 267 -0.7875 2.00000 268 -0.7266 2.00000 269 -0.6947 2.00000 270 -0.6620 2.00000 271 -0.6541 2.00000 272 -0.6394 2.00000 273 -0.6275 2.00000 274 -0.6151 2.00000 275 -0.5698 2.00000 276 -0.5639 2.00000 277 -0.5147 2.00000 278 -0.3925 2.00000 279 -0.3852 2.00000 280 -0.3593 2.00000 281 5.0307 0.00000 282 5.1351 0.00000 283 6.1010 0.00000 284 6.1406 0.00000 285 6.5077 0.00000 286 6.5357 0.00000 287 6.5457 0.00000 288 6.7514 0.00000 289 6.9331 0.00000 290 7.0742 0.00000 291 7.0783 0.00000 292 7.1247 0.00000 293 7.2422 0.00000 294 7.2643 0.00000 295 7.3050 0.00000 296 7.3666 0.00000 297 7.3916 0.00000 298 7.5375 0.00000 299 7.5394 0.00000 300 7.5977 0.00000 301 7.6364 0.00000 302 7.6728 0.00000 303 7.7412 0.00000 304 7.7509 0.00000 305 7.7987 0.00000 306 7.8016 0.00000 307 7.8419 0.00000 308 7.8824 0.00000 309 7.8977 0.00000 310 7.9142 0.00000 311 7.9505 0.00000 312 7.9582 0.00000 313 8.0226 0.00000 314 8.0326 0.00000 315 8.0591 0.00000 316 8.0831 0.00000 317 8.1548 0.00000 318 8.1880 0.00000 319 8.2103 0.00000 320 8.2482 0.00000 321 8.2618 0.00000 322 8.2905 0.00000 323 8.3377 0.00000 324 8.3444 0.00000 325 8.3713 0.00000 326 8.3963 0.00000 327 8.4133 0.00000 328 8.4382 0.00000 329 8.5063 0.00000 330 8.5328 0.00000 331 8.5775 0.00000 332 8.5794 0.00000 333 8.6469 0.00000 334 8.7316 0.00000 335 8.7402 0.00000 336 8.8237 0.00000 337 8.8295 0.00000 338 8.8409 0.00000 339 8.8568 0.00000 340 8.9334 0.00000 341 8.9556 0.00000 342 8.9582 0.00000 343 8.9838 0.00000 344 8.9924 0.00000 345 9.0394 0.00000 346 9.0699 0.00000 347 9.1409 0.00000 348 9.1649 0.00000 349 9.1990 0.00000 350 9.2246 0.00000 351 9.2334 0.00000 352 9.2483 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1137 2.00000 2 -28.1137 2.00000 3 -27.6133 2.00000 4 -27.6131 2.00000 5 -27.5556 2.00000 6 -27.5555 2.00000 7 -27.5489 2.00000 8 -27.5489 2.00000 9 -23.5699 2.00000 10 -23.5631 2.00000 11 -23.4980 2.00000 12 -23.4911 2.00000 13 -23.0502 2.00000 14 -23.0430 2.00000 15 -22.9909 2.00000 16 -22.9888 2.00000 17 -19.9284 2.00000 18 -19.9035 2.00000 19 -19.8554 2.00000 20 -19.8447 2.00000 21 -19.7994 2.00000 22 -19.7965 2.00000 23 -19.7582 2.00000 24 -19.7367 2.00000 25 -19.6816 2.00000 26 -19.6664 2.00000 27 -19.6551 2.00000 28 -19.6286 2.00000 29 -19.6273 2.00000 30 -19.6197 2.00000 31 -19.5829 2.00000 32 -19.5787 2.00000 33 -19.5550 2.00000 34 -19.5534 2.00000 35 -19.5374 2.00000 36 -19.4952 2.00000 37 -19.3648 2.00000 38 -19.3533 2.00000 39 -19.3273 2.00000 40 -19.3167 2.00000 41 -19.3099 2.00000 42 -19.3022 2.00000 43 -19.2490 2.00000 44 -19.2481 2.00000 45 -19.2406 2.00000 46 -19.2372 2.00000 47 -19.2045 2.00000 48 -19.1849 2.00000 49 -19.1444 2.00000 50 -19.1443 2.00000 51 -18.9085 2.00000 52 -18.8670 2.00000 53 -18.8445 2.00000 54 -18.8218 2.00000 55 -18.8101 2.00000 56 -18.8000 2.00000 57 -18.7733 2.00000 58 -18.7700 2.00000 59 -18.7422 2.00000 60 -18.7328 2.00000 61 -18.6921 2.00000 62 -18.6770 2.00000 63 -13.4822 2.00000 64 -13.4800 2.00000 65 -13.1205 2.00000 66 -13.1172 2.00000 67 -12.9042 2.00000 68 -12.9021 2.00000 69 -12.7644 2.00000 70 -12.7609 2.00000 71 -11.6346 2.00000 72 -11.6332 2.00000 73 -11.6122 2.00000 74 -11.6116 2.00000 75 -11.5763 2.00000 76 -11.5760 2.00000 77 -11.1721 2.00000 78 -11.1650 2.00000 79 -11.1499 2.00000 80 -11.1419 2.00000 81 -11.1296 2.00000 82 -11.1288 2.00000 83 -11.1207 2.00000 84 -11.1115 2.00000 85 -11.1005 2.00000 86 -11.0943 2.00000 87 -11.0774 2.00000 88 -11.0738 2.00000 89 -11.0514 2.00000 90 -11.0489 2.00000 91 -11.0469 2.00000 92 -11.0452 2.00000 93 -11.0364 2.00000 94 -11.0352 2.00000 95 -9.5897 2.00000 96 -9.4131 2.00000 97 -9.3560 2.00000 98 -9.1920 2.00000 99 -8.9466 2.00000 100 -8.7809 2.00000 101 -8.7795 2.00000 102 -8.5619 2.00000 103 -8.0528 2.00000 104 -7.9775 2.00000 105 -7.8062 2.00000 106 -7.8058 2.00000 107 -7.7269 2.00000 108 -7.7127 2.00000 109 -7.6994 2.00000 110 -7.6693 2.00000 111 -7.6087 2.00000 112 -7.5281 2.00000 113 -7.5058 2.00000 114 -7.4882 2.00000 115 -7.4777 2.00000 116 -7.4676 2.00000 117 -7.4226 2.00000 118 -7.3880 2.00000 119 -7.3618 2.00000 120 -7.3340 2.00000 121 -7.2611 2.00000 122 -7.2316 2.00000 123 -7.1873 2.00000 124 -7.1335 2.00000 125 -7.0646 2.00000 126 -7.0076 2.00000 127 -6.9407 2.00000 128 -6.9132 2.00000 129 -6.8701 2.00000 130 -6.7319 2.00000 131 -6.6715 2.00000 132 -6.6672 2.00000 133 -6.6485 2.00000 134 -6.5880 2.00000 135 -6.5726 2.00000 136 -6.5425 2.00000 137 -6.4192 2.00000 138 -6.3720 2.00000 139 -6.2761 2.00000 140 -6.2499 2.00000 141 -6.2422 2.00000 142 -6.1175 2.00000 143 -6.1169 2.00000 144 -6.1004 2.00000 145 -5.9181 2.00000 146 -5.8750 2.00000 147 -5.6988 2.00000 148 -5.6878 2.00000 149 -5.4525 2.00000 150 -5.3549 2.00000 151 -5.2837 2.00000 152 -5.2019 2.00000 153 -5.0288 2.00000 154 -4.9495 2.00000 155 -4.8736 2.00000 156 -4.7880 2.00000 157 -4.7217 2.00000 158 -4.7169 2.00000 159 -4.6977 2.00000 160 -4.6954 2.00000 161 -4.6463 2.00000 162 -4.5667 2.00000 163 -4.5438 2.00000 164 -4.4311 2.00000 165 -4.3663 2.00000 166 -4.3559 2.00000 167 -4.1636 2.00000 168 -4.1248 2.00000 169 -3.9387 2.00000 170 -3.7898 2.00000 171 -3.7795 2.00000 172 -3.7755 2.00000 173 -3.7160 2.00000 174 -3.6885 2.00000 175 -3.5920 2.00000 176 -3.5710 2.00000 177 -3.4873 2.00000 178 -3.4857 2.00000 179 -3.4304 2.00000 180 -3.4184 2.00000 181 -3.3467 2.00000 182 -3.2985 2.00000 183 -3.2500 2.00000 184 -3.2486 2.00000 185 -3.2178 2.00000 186 -3.1854 2.00000 187 -3.1840 2.00000 188 -3.1611 2.00000 189 -3.1148 2.00000 190 -3.1070 2.00000 191 -3.0655 2.00000 192 -3.0580 2.00000 193 -2.9615 2.00000 194 -2.9244 2.00000 195 -2.8838 2.00000 196 -2.8467 2.00000 197 -2.8154 2.00000 198 -2.7843 2.00000 199 -2.7800 2.00000 200 -2.7713 2.00000 201 -2.7247 2.00000 202 -2.6934 2.00000 203 -2.5552 2.00000 204 -2.5225 2.00000 205 -2.5015 2.00000 206 -2.4864 2.00000 207 -2.4852 2.00000 208 -2.4497 2.00000 209 -2.3963 2.00000 210 -2.3544 2.00000 211 -2.3446 2.00000 212 -2.2877 2.00000 213 -2.2512 2.00000 214 -2.2512 2.00000 215 -2.2454 2.00000 216 -2.2169 2.00000 217 -2.1438 2.00000 218 -2.1429 2.00000 219 -2.0035 2.00000 220 -1.9798 2.00000 221 -1.9302 2.00000 222 -1.8718 2.00000 223 -1.8457 2.00000 224 -1.8348 2.00000 225 -1.8316 2.00000 226 -1.7913 2.00000 227 -1.7321 2.00000 228 -1.6804 2.00000 229 -1.6570 2.00000 230 -1.6287 2.00000 231 -1.5918 2.00000 232 -1.5869 2.00000 233 -1.5732 2.00000 234 -1.5044 2.00000 235 -1.4442 2.00000 236 -1.4412 2.00000 237 -1.3917 2.00000 238 -1.3806 2.00000 239 -1.3639 2.00000 240 -1.3424 2.00000 241 -1.3369 2.00000 242 -1.3239 2.00000 243 -1.3172 2.00000 244 -1.2668 2.00000 245 -1.2540 2.00000 246 -1.2299 2.00000 247 -1.2138 2.00000 248 -1.1852 2.00000 249 -1.1625 2.00000 250 -1.1460 2.00000 251 -1.1080 2.00000 252 -1.0738 2.00000 253 -1.0618 2.00000 254 -1.0479 2.00000 255 -1.0257 2.00000 256 -0.9970 2.00000 257 -0.9805 2.00000 258 -0.9668 2.00000 259 -0.9621 2.00000 260 -0.9315 2.00000 261 -0.9174 2.00000 262 -0.8963 2.00000 263 -0.8858 2.00000 264 -0.8627 2.00000 265 -0.8196 2.00000 266 -0.7931 2.00000 267 -0.7822 2.00000 268 -0.7287 2.00000 269 -0.6895 2.00000 270 -0.6865 2.00000 271 -0.6550 2.00000 272 -0.6338 2.00000 273 -0.6293 2.00000 274 -0.6109 2.00000 275 -0.5743 2.00000 276 -0.5602 2.00000 277 -0.5020 2.00000 278 -0.4422 2.00000 279 -0.3805 2.00000 280 -0.3268 2.00000 281 5.2418 0.00000 282 5.3543 0.00000 283 5.3886 0.00000 284 6.0224 0.00000 285 6.4748 0.00000 286 6.6211 0.00000 287 6.8252 0.00000 288 6.8293 0.00000 289 7.0071 0.00000 290 7.0976 0.00000 291 7.1226 0.00000 292 7.1503 0.00000 293 7.1705 0.00000 294 7.3530 0.00000 295 7.3531 0.00000 296 7.3700 0.00000 297 7.3901 0.00000 298 7.4486 0.00000 299 7.5783 0.00000 300 7.5816 0.00000 301 7.6355 0.00000 302 7.6748 0.00000 303 7.7009 0.00000 304 7.7164 0.00000 305 7.7775 0.00000 306 7.8048 0.00000 307 7.8348 0.00000 308 7.8486 0.00000 309 7.8883 0.00000 310 7.8918 0.00000 311 7.9366 0.00000 312 7.9571 0.00000 313 8.0288 0.00000 314 8.0298 0.00000 315 8.1042 0.00000 316 8.1052 0.00000 317 8.1705 0.00000 318 8.1839 0.00000 319 8.2023 0.00000 320 8.2113 0.00000 321 8.2279 0.00000 322 8.2616 0.00000 323 8.3788 0.00000 324 8.3949 0.00000 325 8.3956 0.00000 326 8.4231 0.00000 327 8.4607 0.00000 328 8.4866 0.00000 329 8.5077 0.00000 330 8.5315 0.00000 331 8.5687 0.00000 332 8.6187 0.00000 333 8.6989 0.00000 334 8.7416 0.00000 335 8.7552 0.00000 336 8.7554 0.00000 337 8.7831 0.00000 338 8.8054 0.00000 339 8.8124 0.00000 340 8.8366 0.00000 341 8.8448 0.00000 342 8.9148 0.00000 343 8.9439 0.00000 344 9.0076 0.00000 345 9.0429 0.00000 346 9.0518 0.00000 347 9.0579 0.00000 348 9.1023 0.00000 349 9.1305 0.00000 350 9.1937 0.00000 351 9.2984 0.00000 352 9.3091 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1137 2.00000 2 -28.1137 2.00000 3 -27.6133 2.00000 4 -27.6131 2.00000 5 -27.5556 2.00000 6 -27.5555 2.00000 7 -27.5490 2.00000 8 -27.5489 2.00000 9 -23.5713 2.00000 10 -23.5613 2.00000 11 -23.4962 2.00000 12 -23.4926 2.00000 13 -23.0492 2.00000 14 -23.0443 2.00000 15 -22.9921 2.00000 16 -22.9876 2.00000 17 -19.9312 2.00000 18 -19.9108 2.00000 19 -19.8543 2.00000 20 -19.8484 2.00000 21 -19.7969 2.00000 22 -19.7956 2.00000 23 -19.7639 2.00000 24 -19.7163 2.00000 25 -19.6811 2.00000 26 -19.6767 2.00000 27 -19.6367 2.00000 28 -19.6335 2.00000 29 -19.6288 2.00000 30 -19.6209 2.00000 31 -19.5808 2.00000 32 -19.5770 2.00000 33 -19.5605 2.00000 34 -19.5528 2.00000 35 -19.5464 2.00000 36 -19.4841 2.00000 37 -19.3668 2.00000 38 -19.3510 2.00000 39 -19.3272 2.00000 40 -19.3118 2.00000 41 -19.3096 2.00000 42 -19.3054 2.00000 43 -19.2564 2.00000 44 -19.2466 2.00000 45 -19.2407 2.00000 46 -19.2162 2.00000 47 -19.1987 2.00000 48 -19.1907 2.00000 49 -19.1604 2.00000 50 -19.1432 2.00000 51 -18.9088 2.00000 52 -18.8666 2.00000 53 -18.8457 2.00000 54 -18.8228 2.00000 55 -18.8112 2.00000 56 -18.8014 2.00000 57 -18.7754 2.00000 58 -18.7713 2.00000 59 -18.7409 2.00000 60 -18.7325 2.00000 61 -18.6912 2.00000 62 -18.6770 2.00000 63 -13.4861 2.00000 64 -13.4859 2.00000 65 -13.1119 2.00000 66 -13.1085 2.00000 67 -12.9062 2.00000 68 -12.9028 2.00000 69 -12.7646 2.00000 70 -12.7603 2.00000 71 -11.6344 2.00000 72 -11.6341 2.00000 73 -11.6130 2.00000 74 -11.6113 2.00000 75 -11.5775 2.00000 76 -11.5769 2.00000 77 -11.1734 2.00000 78 -11.1657 2.00000 79 -11.1500 2.00000 80 -11.1429 2.00000 81 -11.1292 2.00000 82 -11.1282 2.00000 83 -11.1218 2.00000 84 -11.1114 2.00000 85 -11.0999 2.00000 86 -11.0946 2.00000 87 -11.0772 2.00000 88 -11.0745 2.00000 89 -11.0497 2.00000 90 -11.0492 2.00000 91 -11.0478 2.00000 92 -11.0458 2.00000 93 -11.0367 2.00000 94 -11.0355 2.00000 95 -9.5709 2.00000 96 -9.3772 2.00000 97 -9.3326 2.00000 98 -9.1541 2.00000 99 -9.0009 2.00000 100 -8.8000 2.00000 101 -8.7933 2.00000 102 -8.6488 2.00000 103 -8.0269 2.00000 104 -7.9849 2.00000 105 -7.8176 2.00000 106 -7.7686 2.00000 107 -7.7560 2.00000 108 -7.7485 2.00000 109 -7.6962 2.00000 110 -7.6881 2.00000 111 -7.5724 2.00000 112 -7.5546 2.00000 113 -7.5180 2.00000 114 -7.5179 2.00000 115 -7.4721 2.00000 116 -7.4417 2.00000 117 -7.4301 2.00000 118 -7.3846 2.00000 119 -7.3457 2.00000 120 -7.3005 2.00000 121 -7.2879 2.00000 122 -7.2617 2.00000 123 -7.1283 2.00000 124 -7.1276 2.00000 125 -7.0529 2.00000 126 -6.9662 2.00000 127 -6.9559 2.00000 128 -6.9494 2.00000 129 -6.7786 2.00000 130 -6.7446 2.00000 131 -6.6826 2.00000 132 -6.6590 2.00000 133 -6.6473 2.00000 134 -6.6013 2.00000 135 -6.5947 2.00000 136 -6.5040 2.00000 137 -6.4527 2.00000 138 -6.3291 2.00000 139 -6.2721 2.00000 140 -6.2583 2.00000 141 -6.2389 2.00000 142 -6.1624 2.00000 143 -6.1420 2.00000 144 -6.0759 2.00000 145 -5.9060 2.00000 146 -5.8887 2.00000 147 -5.7234 2.00000 148 -5.6674 2.00000 149 -5.4346 2.00000 150 -5.3674 2.00000 151 -5.2035 2.00000 152 -5.1944 2.00000 153 -5.0491 2.00000 154 -4.9641 2.00000 155 -4.9308 2.00000 156 -4.7949 2.00000 157 -4.7729 2.00000 158 -4.7695 2.00000 159 -4.6695 2.00000 160 -4.6547 2.00000 161 -4.6096 2.00000 162 -4.5849 2.00000 163 -4.5234 2.00000 164 -4.4293 2.00000 165 -4.3299 2.00000 166 -4.2873 2.00000 167 -4.2354 2.00000 168 -4.2032 2.00000 169 -3.8915 2.00000 170 -3.8681 2.00000 171 -3.8112 2.00000 172 -3.7725 2.00000 173 -3.6780 2.00000 174 -3.6720 2.00000 175 -3.6042 2.00000 176 -3.5579 2.00000 177 -3.4165 2.00000 178 -3.3762 2.00000 179 -3.3391 2.00000 180 -3.3255 2.00000 181 -3.2865 2.00000 182 -3.2754 2.00000 183 -3.2623 2.00000 184 -3.2311 2.00000 185 -3.2105 2.00000 186 -3.1932 2.00000 187 -3.1751 2.00000 188 -3.1704 2.00000 189 -3.1543 2.00000 190 -3.1433 2.00000 191 -3.0640 2.00000 192 -3.0571 2.00000 193 -3.0225 2.00000 194 -3.0133 2.00000 195 -2.8884 2.00000 196 -2.8580 2.00000 197 -2.8492 2.00000 198 -2.8398 2.00000 199 -2.8227 2.00000 200 -2.7671 2.00000 201 -2.7255 2.00000 202 -2.6848 2.00000 203 -2.5715 2.00000 204 -2.5681 2.00000 205 -2.5667 2.00000 206 -2.5542 2.00000 207 -2.4863 2.00000 208 -2.4856 2.00000 209 -2.3668 2.00000 210 -2.3412 2.00000 211 -2.2818 2.00000 212 -2.2772 2.00000 213 -2.2754 2.00000 214 -2.2430 2.00000 215 -2.2226 2.00000 216 -2.2163 2.00000 217 -2.1823 2.00000 218 -2.0957 2.00000 219 -1.9943 2.00000 220 -1.9490 2.00000 221 -1.8711 2.00000 222 -1.8692 2.00000 223 -1.8221 2.00000 224 -1.8003 2.00000 225 -1.7979 2.00000 226 -1.7557 2.00000 227 -1.7523 2.00000 228 -1.6949 2.00000 229 -1.6340 2.00000 230 -1.6172 2.00000 231 -1.5974 2.00000 232 -1.5835 2.00000 233 -1.5654 2.00000 234 -1.5368 2.00000 235 -1.4506 2.00000 236 -1.4487 2.00000 237 -1.4306 2.00000 238 -1.3726 2.00000 239 -1.3692 2.00000 240 -1.3337 2.00000 241 -1.3170 2.00000 242 -1.3063 2.00000 243 -1.2779 2.00000 244 -1.2777 2.00000 245 -1.2676 2.00000 246 -1.2327 2.00000 247 -1.2256 2.00000 248 -1.2058 2.00000 249 -1.1464 2.00000 250 -1.1293 2.00000 251 -1.0978 2.00000 252 -1.0775 2.00000 253 -1.0675 2.00000 254 -1.0620 2.00000 255 -1.0413 2.00000 256 -1.0072 2.00000 257 -0.9964 2.00000 258 -0.9820 2.00000 259 -0.9759 2.00000 260 -0.9717 2.00000 261 -0.9021 2.00000 262 -0.8969 2.00000 263 -0.8964 2.00000 264 -0.8939 2.00000 265 -0.8325 2.00000 266 -0.8306 2.00000 267 -0.7873 2.00000 268 -0.7320 2.00000 269 -0.7250 2.00000 270 -0.6647 2.00000 271 -0.6630 2.00000 272 -0.6378 2.00000 273 -0.6179 2.00000 274 -0.6114 2.00000 275 -0.5758 2.00000 276 -0.5526 2.00000 277 -0.4713 2.00000 278 -0.4627 2.00000 279 -0.3767 2.00000 280 -0.3297 2.00000 281 5.1970 0.00000 282 5.4520 0.00000 283 6.1930 0.00000 284 6.2310 0.00000 285 6.3124 0.00000 286 6.3332 0.00000 287 6.6799 0.00000 288 6.6888 0.00000 289 6.8069 0.00000 290 6.8273 0.00000 291 7.0313 0.00000 292 7.0902 0.00000 293 7.1588 0.00000 294 7.1842 0.00000 295 7.1890 0.00000 296 7.2817 0.00000 297 7.2936 0.00000 298 7.3996 0.00000 299 7.5230 0.00000 300 7.5998 0.00000 301 7.6231 0.00000 302 7.6411 0.00000 303 7.6859 0.00000 304 7.7328 0.00000 305 7.7749 0.00000 306 7.8673 0.00000 307 7.8954 0.00000 308 7.9192 0.00000 309 7.9307 0.00000 310 7.9772 0.00000 311 8.0026 0.00000 312 8.0532 0.00000 313 8.0563 0.00000 314 8.0787 0.00000 315 8.1012 0.00000 316 8.1094 0.00000 317 8.1817 0.00000 318 8.1836 0.00000 319 8.2340 0.00000 320 8.2522 0.00000 321 8.2588 0.00000 322 8.2883 0.00000 323 8.3191 0.00000 324 8.3545 0.00000 325 8.4617 0.00000 326 8.4708 0.00000 327 8.5419 0.00000 328 8.5635 0.00000 329 8.5675 0.00000 330 8.5999 0.00000 331 8.6413 0.00000 332 8.6781 0.00000 333 8.7170 0.00000 334 8.7254 0.00000 335 8.7403 0.00000 336 8.7427 0.00000 337 8.8348 0.00000 338 8.8843 0.00000 339 8.9160 0.00000 340 8.9509 0.00000 341 8.9780 0.00000 342 8.9971 0.00000 343 9.0004 0.00000 344 9.0214 0.00000 345 9.0330 0.00000 346 9.1187 0.00000 347 9.1381 0.00000 348 9.1627 0.00000 349 9.1637 0.00000 350 9.1906 0.00000 351 9.2189 0.00000 352 9.2708 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1137 2.00000 2 -28.1137 2.00000 3 -27.6132 2.00000 4 -27.6132 2.00000 5 -27.5555 2.00000 6 -27.5555 2.00000 7 -27.5489 2.00000 8 -27.5489 2.00000 9 -23.5705 2.00000 10 -23.5621 2.00000 11 -23.4971 2.00000 12 -23.4918 2.00000 13 -23.0498 2.00000 14 -23.0437 2.00000 15 -22.9915 2.00000 16 -22.9883 2.00000 17 -19.9264 2.00000 18 -19.9167 2.00000 19 -19.8524 2.00000 20 -19.8481 2.00000 21 -19.7984 2.00000 22 -19.7980 2.00000 23 -19.7575 2.00000 24 -19.7263 2.00000 25 -19.6791 2.00000 26 -19.6720 2.00000 27 -19.6346 2.00000 28 -19.6329 2.00000 29 -19.6267 2.00000 30 -19.6247 2.00000 31 -19.5902 2.00000 32 -19.5757 2.00000 33 -19.5555 2.00000 34 -19.5534 2.00000 35 -19.5469 2.00000 36 -19.4839 2.00000 37 -19.3655 2.00000 38 -19.3518 2.00000 39 -19.3271 2.00000 40 -19.3108 2.00000 41 -19.3107 2.00000 42 -19.3051 2.00000 43 -19.2515 2.00000 44 -19.2472 2.00000 45 -19.2450 2.00000 46 -19.2208 2.00000 47 -19.2007 2.00000 48 -19.1845 2.00000 49 -19.1570 2.00000 50 -19.1469 2.00000 51 -18.9095 2.00000 52 -18.8666 2.00000 53 -18.8458 2.00000 54 -18.8232 2.00000 55 -18.8114 2.00000 56 -18.8007 2.00000 57 -18.7745 2.00000 58 -18.7717 2.00000 59 -18.7415 2.00000 60 -18.7326 2.00000 61 -18.6915 2.00000 62 -18.6770 2.00000 63 -13.4866 2.00000 64 -13.4855 2.00000 65 -13.1118 2.00000 66 -13.1084 2.00000 67 -12.9047 2.00000 68 -12.9043 2.00000 69 -12.7624 2.00000 70 -12.7622 2.00000 71 -11.6347 2.00000 72 -11.6342 2.00000 73 -11.6126 2.00000 74 -11.6117 2.00000 75 -11.5773 2.00000 76 -11.5771 2.00000 77 -11.1703 2.00000 78 -11.1701 2.00000 79 -11.1472 2.00000 80 -11.1468 2.00000 81 -11.1258 2.00000 82 -11.1249 2.00000 83 -11.1208 2.00000 84 -11.1196 2.00000 85 -11.0959 2.00000 86 -11.0957 2.00000 87 -11.0762 2.00000 88 -11.0760 2.00000 89 -11.0490 2.00000 90 -11.0489 2.00000 91 -11.0476 2.00000 92 -11.0475 2.00000 93 -11.0361 2.00000 94 -11.0358 2.00000 95 -9.5700 2.00000 96 -9.3781 2.00000 97 -9.3335 2.00000 98 -9.1544 2.00000 99 -8.9920 2.00000 100 -8.8101 2.00000 101 -8.7943 2.00000 102 -8.6456 2.00000 103 -8.0074 2.00000 104 -7.9997 2.00000 105 -7.8114 2.00000 106 -7.7836 2.00000 107 -7.7610 2.00000 108 -7.7309 2.00000 109 -7.6885 2.00000 110 -7.6464 2.00000 111 -7.6379 2.00000 112 -7.5720 2.00000 113 -7.5222 2.00000 114 -7.5222 2.00000 115 -7.4641 2.00000 116 -7.4229 2.00000 117 -7.4195 2.00000 118 -7.3931 2.00000 119 -7.3424 2.00000 120 -7.3224 2.00000 121 -7.2703 2.00000 122 -7.2467 2.00000 123 -7.1381 2.00000 124 -7.1221 2.00000 125 -7.0744 2.00000 126 -6.9474 2.00000 127 -6.9397 2.00000 128 -6.9306 2.00000 129 -6.8236 2.00000 130 -6.7487 2.00000 131 -6.7066 2.00000 132 -6.6719 2.00000 133 -6.6408 2.00000 134 -6.5839 2.00000 135 -6.5798 2.00000 136 -6.5126 2.00000 137 -6.4331 2.00000 138 -6.3022 2.00000 139 -6.2968 2.00000 140 -6.2539 2.00000 141 -6.2440 2.00000 142 -6.1579 2.00000 143 -6.1543 2.00000 144 -6.0754 2.00000 145 -5.9063 2.00000 146 -5.8887 2.00000 147 -5.7045 2.00000 148 -5.6877 2.00000 149 -5.4045 2.00000 150 -5.3773 2.00000 151 -5.2271 2.00000 152 -5.2021 2.00000 153 -5.0221 2.00000 154 -5.0120 2.00000 155 -4.8610 2.00000 156 -4.8230 2.00000 157 -4.7622 2.00000 158 -4.7217 2.00000 159 -4.7185 2.00000 160 -4.6705 2.00000 161 -4.6068 2.00000 162 -4.5806 2.00000 163 -4.4905 2.00000 164 -4.4768 2.00000 165 -4.3295 2.00000 166 -4.2931 2.00000 167 -4.2439 2.00000 168 -4.1960 2.00000 169 -3.9010 2.00000 170 -3.8648 2.00000 171 -3.8152 2.00000 172 -3.7638 2.00000 173 -3.6759 2.00000 174 -3.6710 2.00000 175 -3.5967 2.00000 176 -3.5493 2.00000 177 -3.4050 2.00000 178 -3.4013 2.00000 179 -3.3343 2.00000 180 -3.3330 2.00000 181 -3.3065 2.00000 182 -3.2794 2.00000 183 -3.2572 2.00000 184 -3.2332 2.00000 185 -3.2299 2.00000 186 -3.1831 2.00000 187 -3.1702 2.00000 188 -3.1517 2.00000 189 -3.1273 2.00000 190 -3.1269 2.00000 191 -3.0845 2.00000 192 -3.0348 2.00000 193 -3.0308 2.00000 194 -3.0140 2.00000 195 -2.8881 2.00000 196 -2.8483 2.00000 197 -2.8301 2.00000 198 -2.8287 2.00000 199 -2.8000 2.00000 200 -2.7892 2.00000 201 -2.7312 2.00000 202 -2.7272 2.00000 203 -2.5782 2.00000 204 -2.5748 2.00000 205 -2.5628 2.00000 206 -2.5562 2.00000 207 -2.4865 2.00000 208 -2.4828 2.00000 209 -2.3427 2.00000 210 -2.3106 2.00000 211 -2.3029 2.00000 212 -2.2949 2.00000 213 -2.2654 2.00000 214 -2.2347 2.00000 215 -2.2312 2.00000 216 -2.2310 2.00000 217 -2.1784 2.00000 218 -2.1136 2.00000 219 -2.0023 2.00000 220 -1.9481 2.00000 221 -1.8770 2.00000 222 -1.8529 2.00000 223 -1.8378 2.00000 224 -1.8121 2.00000 225 -1.7891 2.00000 226 -1.7542 2.00000 227 -1.7429 2.00000 228 -1.7132 2.00000 229 -1.6365 2.00000 230 -1.6290 2.00000 231 -1.5947 2.00000 232 -1.5802 2.00000 233 -1.5364 2.00000 234 -1.5276 2.00000 235 -1.4680 2.00000 236 -1.4377 2.00000 237 -1.4223 2.00000 238 -1.3830 2.00000 239 -1.3590 2.00000 240 -1.3385 2.00000 241 -1.3343 2.00000 242 -1.2922 2.00000 243 -1.2767 2.00000 244 -1.2740 2.00000 245 -1.2659 2.00000 246 -1.2431 2.00000 247 -1.2136 2.00000 248 -1.1914 2.00000 249 -1.1878 2.00000 250 -1.1151 2.00000 251 -1.1064 2.00000 252 -1.0996 2.00000 253 -1.0528 2.00000 254 -1.0512 2.00000 255 -1.0440 2.00000 256 -1.0186 2.00000 257 -0.9997 2.00000 258 -0.9704 2.00000 259 -0.9653 2.00000 260 -0.9486 2.00000 261 -0.9201 2.00000 262 -0.9115 2.00000 263 -0.8984 2.00000 264 -0.8927 2.00000 265 -0.8144 2.00000 266 -0.8113 2.00000 267 -0.7862 2.00000 268 -0.7273 2.00000 269 -0.7202 2.00000 270 -0.6676 2.00000 271 -0.6623 2.00000 272 -0.6421 2.00000 273 -0.6315 2.00000 274 -0.6174 2.00000 275 -0.5708 2.00000 276 -0.5635 2.00000 277 -0.5195 2.00000 278 -0.3906 2.00000 279 -0.3812 2.00000 280 -0.3582 2.00000 281 5.3932 0.00000 282 5.6477 0.00000 283 5.7466 0.00000 284 5.8897 0.00000 285 6.4168 0.00000 286 6.4464 0.00000 287 6.5827 0.00000 288 6.6419 0.00000 289 6.8573 0.00000 290 6.9084 0.00000 291 7.0546 0.00000 292 7.1294 0.00000 293 7.1832 0.00000 294 7.2098 0.00000 295 7.2405 0.00000 296 7.3752 0.00000 297 7.4092 0.00000 298 7.4657 0.00000 299 7.5005 0.00000 300 7.5751 0.00000 301 7.5972 0.00000 302 7.6527 0.00000 303 7.7041 0.00000 304 7.7622 0.00000 305 7.8318 0.00000 306 7.8452 0.00000 307 7.8625 0.00000 308 7.8759 0.00000 309 7.9353 0.00000 310 7.9405 0.00000 311 7.9589 0.00000 312 7.9620 0.00000 313 8.0527 0.00000 314 8.0728 0.00000 315 8.0964 0.00000 316 8.1057 0.00000 317 8.1321 0.00000 318 8.1383 0.00000 319 8.2432 0.00000 320 8.2714 0.00000 321 8.3275 0.00000 322 8.3394 0.00000 323 8.3728 0.00000 324 8.3766 0.00000 325 8.3965 0.00000 326 8.4644 0.00000 327 8.5004 0.00000 328 8.5243 0.00000 329 8.5779 0.00000 330 8.5887 0.00000 331 8.6118 0.00000 332 8.6245 0.00000 333 8.6754 0.00000 334 8.7211 0.00000 335 8.7333 0.00000 336 8.7566 0.00000 337 8.8279 0.00000 338 8.8458 0.00000 339 8.9214 0.00000 340 8.9403 0.00000 341 8.9590 0.00000 342 9.0019 0.00000 343 9.0132 0.00000 344 9.0276 0.00000 345 9.0730 0.00000 346 9.1027 0.00000 347 9.1215 0.00000 348 9.1324 0.00000 349 9.2167 0.00000 350 9.2225 0.00000 351 9.2292 0.00000 352 9.2851 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1137 2.00000 2 -28.1137 2.00000 3 -27.6133 2.00000 4 -27.6131 2.00000 5 -27.5556 2.00000 6 -27.5555 2.00000 7 -27.5490 2.00000 8 -27.5489 2.00000 9 -23.5698 2.00000 10 -23.5629 2.00000 11 -23.4980 2.00000 12 -23.4910 2.00000 13 -23.0504 2.00000 14 -23.0431 2.00000 15 -22.9910 2.00000 16 -22.9889 2.00000 17 -19.9328 2.00000 18 -19.9082 2.00000 19 -19.8528 2.00000 20 -19.8479 2.00000 21 -19.8033 2.00000 22 -19.7950 2.00000 23 -19.7517 2.00000 24 -19.7345 2.00000 25 -19.6804 2.00000 26 -19.6643 2.00000 27 -19.6405 2.00000 28 -19.6344 2.00000 29 -19.6269 2.00000 30 -19.6248 2.00000 31 -19.5865 2.00000 32 -19.5743 2.00000 33 -19.5544 2.00000 34 -19.5532 2.00000 35 -19.5507 2.00000 36 -19.4836 2.00000 37 -19.3630 2.00000 38 -19.3527 2.00000 39 -19.3271 2.00000 40 -19.3164 2.00000 41 -19.3081 2.00000 42 -19.3026 2.00000 43 -19.2508 2.00000 44 -19.2465 2.00000 45 -19.2431 2.00000 46 -19.2287 2.00000 47 -19.2015 2.00000 48 -19.1778 2.00000 49 -19.1551 2.00000 50 -19.1507 2.00000 51 -18.9088 2.00000 52 -18.8675 2.00000 53 -18.8459 2.00000 54 -18.8238 2.00000 55 -18.8115 2.00000 56 -18.8000 2.00000 57 -18.7735 2.00000 58 -18.7720 2.00000 59 -18.7418 2.00000 60 -18.7325 2.00000 61 -18.6917 2.00000 62 -18.6769 2.00000 63 -13.4873 2.00000 64 -13.4849 2.00000 65 -13.1117 2.00000 66 -13.1083 2.00000 67 -12.9057 2.00000 68 -12.9032 2.00000 69 -12.7646 2.00000 70 -12.7600 2.00000 71 -11.6350 2.00000 72 -11.6342 2.00000 73 -11.6138 2.00000 74 -11.6104 2.00000 75 -11.5774 2.00000 76 -11.5771 2.00000 77 -11.1731 2.00000 78 -11.1660 2.00000 79 -11.1505 2.00000 80 -11.1424 2.00000 81 -11.1291 2.00000 82 -11.1286 2.00000 83 -11.1211 2.00000 84 -11.1128 2.00000 85 -11.1008 2.00000 86 -11.0942 2.00000 87 -11.0774 2.00000 88 -11.0740 2.00000 89 -11.0501 2.00000 90 -11.0501 2.00000 91 -11.0474 2.00000 92 -11.0453 2.00000 93 -11.0366 2.00000 94 -11.0352 2.00000 95 -9.5660 2.00000 96 -9.3825 2.00000 97 -9.3336 2.00000 98 -9.1556 2.00000 99 -8.9851 2.00000 100 -8.8118 2.00000 101 -8.8028 2.00000 102 -8.6410 2.00000 103 -8.0213 2.00000 104 -7.9655 2.00000 105 -7.8137 2.00000 106 -7.8129 2.00000 107 -7.7575 2.00000 108 -7.7225 2.00000 109 -7.6883 2.00000 110 -7.6786 2.00000 111 -7.5968 2.00000 112 -7.5605 2.00000 113 -7.5354 2.00000 114 -7.4944 2.00000 115 -7.4659 2.00000 116 -7.4459 2.00000 117 -7.4240 2.00000 118 -7.4038 2.00000 119 -7.3597 2.00000 120 -7.3135 2.00000 121 -7.2832 2.00000 122 -7.2117 2.00000 123 -7.1568 2.00000 124 -7.1302 2.00000 125 -7.0465 2.00000 126 -6.9434 2.00000 127 -6.9410 2.00000 128 -6.9265 2.00000 129 -6.8404 2.00000 130 -6.7540 2.00000 131 -6.7044 2.00000 132 -6.6771 2.00000 133 -6.6576 2.00000 134 -6.5923 2.00000 135 -6.5579 2.00000 136 -6.5071 2.00000 137 -6.4239 2.00000 138 -6.3056 2.00000 139 -6.2887 2.00000 140 -6.2552 2.00000 141 -6.2436 2.00000 142 -6.1829 2.00000 143 -6.1351 2.00000 144 -6.0740 2.00000 145 -5.9234 2.00000 146 -5.8654 2.00000 147 -5.7144 2.00000 148 -5.6921 2.00000 149 -5.4159 2.00000 150 -5.3256 2.00000 151 -5.2621 2.00000 152 -5.1978 2.00000 153 -5.0499 2.00000 154 -4.9985 2.00000 155 -4.8969 2.00000 156 -4.7776 2.00000 157 -4.7372 2.00000 158 -4.7198 2.00000 159 -4.7038 2.00000 160 -4.6898 2.00000 161 -4.6122 2.00000 162 -4.5758 2.00000 163 -4.5410 2.00000 164 -4.4564 2.00000 165 -4.3210 2.00000 166 -4.3030 2.00000 167 -4.2444 2.00000 168 -4.1988 2.00000 169 -3.9039 2.00000 170 -3.8596 2.00000 171 -3.8223 2.00000 172 -3.7600 2.00000 173 -3.6849 2.00000 174 -3.6731 2.00000 175 -3.5516 2.00000 176 -3.5447 2.00000 177 -3.4273 2.00000 178 -3.4040 2.00000 179 -3.3365 2.00000 180 -3.3108 2.00000 181 -3.3038 2.00000 182 -3.2948 2.00000 183 -3.2730 2.00000 184 -3.2343 2.00000 185 -3.2144 2.00000 186 -3.1809 2.00000 187 -3.1523 2.00000 188 -3.1401 2.00000 189 -3.1268 2.00000 190 -3.1227 2.00000 191 -3.0770 2.00000 192 -3.0699 2.00000 193 -3.0579 2.00000 194 -3.0104 2.00000 195 -2.8879 2.00000 196 -2.8813 2.00000 197 -2.8293 2.00000 198 -2.7892 2.00000 199 -2.7857 2.00000 200 -2.7712 2.00000 201 -2.7341 2.00000 202 -2.7280 2.00000 203 -2.5921 2.00000 204 -2.5773 2.00000 205 -2.5610 2.00000 206 -2.5510 2.00000 207 -2.4754 2.00000 208 -2.4750 2.00000 209 -2.3870 2.00000 210 -2.3054 2.00000 211 -2.3019 2.00000 212 -2.2700 2.00000 213 -2.2596 2.00000 214 -2.2536 2.00000 215 -2.2456 2.00000 216 -2.2097 2.00000 217 -2.1607 2.00000 218 -2.1304 2.00000 219 -2.0104 2.00000 220 -1.9468 2.00000 221 -1.8805 2.00000 222 -1.8519 2.00000 223 -1.8419 2.00000 224 -1.8345 2.00000 225 -1.7823 2.00000 226 -1.7532 2.00000 227 -1.7361 2.00000 228 -1.7313 2.00000 229 -1.6318 2.00000 230 -1.6082 2.00000 231 -1.5961 2.00000 232 -1.5911 2.00000 233 -1.5417 2.00000 234 -1.5083 2.00000 235 -1.4444 2.00000 236 -1.4371 2.00000 237 -1.4200 2.00000 238 -1.3842 2.00000 239 -1.3822 2.00000 240 -1.3369 2.00000 241 -1.3282 2.00000 242 -1.3255 2.00000 243 -1.3198 2.00000 244 -1.2952 2.00000 245 -1.2495 2.00000 246 -1.2441 2.00000 247 -1.2234 2.00000 248 -1.1728 2.00000 249 -1.1528 2.00000 250 -1.1336 2.00000 251 -1.0843 2.00000 252 -1.0743 2.00000 253 -1.0732 2.00000 254 -1.0515 2.00000 255 -1.0167 2.00000 256 -0.9979 2.00000 257 -0.9849 2.00000 258 -0.9697 2.00000 259 -0.9666 2.00000 260 -0.9504 2.00000 261 -0.9482 2.00000 262 -0.9245 2.00000 263 -0.9078 2.00000 264 -0.8965 2.00000 265 -0.8207 2.00000 266 -0.7881 2.00000 267 -0.7838 2.00000 268 -0.7266 2.00000 269 -0.7069 2.00000 270 -0.6889 2.00000 271 -0.6637 2.00000 272 -0.6406 2.00000 273 -0.6355 2.00000 274 -0.6155 2.00000 275 -0.5784 2.00000 276 -0.5564 2.00000 277 -0.5117 2.00000 278 -0.4420 2.00000 279 -0.3703 2.00000 280 -0.3279 2.00000 281 5.4978 0.00000 282 5.6829 0.00000 283 5.8877 0.00000 284 5.8901 0.00000 285 6.1304 0.00000 286 6.1907 0.00000 287 6.3895 0.00000 288 6.7784 0.00000 289 6.9472 0.00000 290 6.9530 0.00000 291 7.1485 0.00000 292 7.1826 0.00000 293 7.2017 0.00000 294 7.2081 0.00000 295 7.3283 0.00000 296 7.3462 0.00000 297 7.4198 0.00000 298 7.4507 0.00000 299 7.5697 0.00000 300 7.5915 0.00000 301 7.6511 0.00000 302 7.6666 0.00000 303 7.7079 0.00000 304 7.7446 0.00000 305 7.7760 0.00000 306 7.8126 0.00000 307 7.8657 0.00000 308 7.8762 0.00000 309 7.8946 0.00000 310 7.9405 0.00000 311 7.9638 0.00000 312 8.0115 0.00000 313 8.0281 0.00000 314 8.0790 0.00000 315 8.1079 0.00000 316 8.1262 0.00000 317 8.1331 0.00000 318 8.1785 0.00000 319 8.1932 0.00000 320 8.2595 0.00000 321 8.2702 0.00000 322 8.3016 0.00000 323 8.3132 0.00000 324 8.3907 0.00000 325 8.4017 0.00000 326 8.4266 0.00000 327 8.5031 0.00000 328 8.5144 0.00000 329 8.5566 0.00000 330 8.6620 0.00000 331 8.6768 0.00000 332 8.6782 0.00000 333 8.7030 0.00000 334 8.7333 0.00000 335 8.7398 0.00000 336 8.8063 0.00000 337 8.8284 0.00000 338 8.8489 0.00000 339 8.8709 0.00000 340 8.9401 0.00000 341 8.9533 0.00000 342 8.9722 0.00000 343 8.9777 0.00000 344 9.0465 0.00000 345 9.0553 0.00000 346 9.0878 0.00000 347 9.1239 0.00000 348 9.1799 0.00000 349 9.2210 0.00000 350 9.2235 0.00000 351 9.2407 0.00000 352 9.2529 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.123 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 0.123 -2.142 -0.000 -0.002 -0.002 -0.000 -0.002 -0.002 -0.000 -0.000 -16.760 0.000 -0.000 -16.513 0.000 -0.000 -0.001 -0.002 0.000 -16.761 0.001 0.000 -16.514 0.001 -0.001 -0.002 -0.000 0.001 -16.762 -0.000 0.001 -16.515 -0.000 -0.000 -16.513 0.000 -0.000 -16.262 0.000 -0.000 -0.001 -0.002 0.000 -16.514 0.001 0.000 -16.263 0.001 -0.001 -0.002 -0.000 0.001 -16.515 -0.000 0.001 -16.265 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.020 -0.029 0.000 0.020 0.030 0.000 0.000 0.000 -0.001 0.001 -0.007 0.216 0.000 0.092 0.033 0.000 -0.079 -0.017 0.000 0.000 0.003 0.000 -0.001 0.000 0.000 3.326 0.000 0.000 -1.300 0.000 0.000 0.032 0.014 0.000 0.000 0.000 -0.020 0.092 0.000 3.311 0.028 0.000 -1.300 -0.018 0.000 0.000 0.035 -0.016 -0.010 -0.029 0.033 0.000 0.028 3.178 0.000 -0.018 -1.179 0.000 0.000 -0.023 -0.013 -0.001 0.000 0.000 -1.300 0.000 0.000 1.284 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 0.020 -0.079 0.000 -1.300 -0.018 0.000 1.299 0.007 0.000 0.000 -0.028 0.016 0.009 0.030 -0.017 0.000 -0.018 -1.179 0.000 0.007 1.189 0.000 0.000 0.018 0.012 0.003 0.000 0.000 0.032 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.014 0.000 0.000 -0.013 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.016 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.010 -0.001 0.000 0.009 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985549 Edisp (eV): -12.58403 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.34616 1156.34616 1156.34616 Ewald -5220.63902 -8176.09386 -7476.58862 0.00000 -0.00000 437.92885 Hartree 5997.12174 3912.28899 4283.25982 -0.00002 -0.00004 298.01130 E(xc) -2509.81232 -2513.75099 -2512.00107 0.00014 0.00002 1.20824 Local -9060.98120 -4201.17076 -5129.14409 0.00175 0.00006 -709.36317 n-local -688.24880 -695.86502 -691.22540 -0.01489 0.00067 -0.99296 augment 157.48163 168.65537 158.18198 -0.00124 0.00010 -1.11190 Kinetic 10182.56364 10363.95871 10224.79504 0.06221 -0.00042 -25.89769 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.86529 -14.45177 -13.70174 -0.00000 0.00000 0.39734 ------------------------------------------------------------------------------------- Total -0.03346 -0.08318 -0.07793 0.00000 0.00000 0.18001 in kB -0.03590 -0.08924 -0.08361 0.00000 0.00000 0.19314 external pressure = -0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.27 direct lattice vectors reciprocal lattice vectors 19.678663579 0.000000000 -0.084412540 0.050836048 -0.062327473 0.004566591 9.839331789 8.022144644 -0.042206270 0.000000000 0.124654945 0.000000000 -0.850039154 0.000000000 9.462776288 0.000453482 0.000000000 0.105717968 length of vectors 19.678844624 12.695236749 9.500878993 0.080559738 0.124654945 0.105718940 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.708E-06 0.554E+02 0.130E+03 0.183E-10 -.560E+02 0.695E+00 -.271E-19 0.556E+00 0.320E-02 -.120E-06 0.145E-03 0.130E+03 -.708E-06 -.554E+02 -.130E+03 -.164E-10 0.560E+02 -.695E+00 0.271E-19 -.556E+00 -.320E-02 0.120E-06 -.145E-03 -.134E+03 -.210E-05 0.520E+02 0.133E+03 0.103E-10 -.526E+02 0.111E+01 0.339E-20 0.519E+00 0.228E-02 0.606E-07 -.238E-02 0.134E+03 0.210E-05 -.520E+02 -.133E+03 -.110E-10 0.526E+02 -.111E+01 -.339E-20 -.519E+00 -.228E-02 -.605E-07 0.238E-02 -.332E+02 -.761E+02 -.648E+02 0.328E+02 0.755E+02 0.655E+02 0.436E+00 0.599E+00 -.576E+00 0.239E-02 -.151E-03 -.175E-02 0.332E+02 -.761E+02 0.648E+02 -.328E+02 0.755E+02 -.655E+02 -.436E+00 0.599E+00 0.576E+00 -.239E-02 -.151E-03 0.175E-02 0.332E+02 0.761E+02 0.648E+02 -.328E+02 -.755E+02 -.655E+02 -.436E+00 -.599E+00 0.576E+00 -.239E-02 0.151E-03 0.175E-02 -.332E+02 0.761E+02 -.648E+02 0.328E+02 -.755E+02 0.655E+02 0.436E+00 -.599E+00 -.576E+00 0.239E-02 0.151E-03 -.175E-02 -.749E-12 -.369E-14 -.200E-11 0.283E-12 -.194E-12 0.627E-12 -.148E-27 0.000E+00 0.000E+00 0.128E-11 0.309E-12 0.580E-12 -.123E-13 0.230E-12 0.399E-13 -.221E-11 0.339E-13 -.481E-11 0.000E+00 0.000E+00 0.000E+00 0.809E-12 -.848E-13 0.390E-12 -.509E-13 -.644E-13 -.234E-13 -.222E-12 -.154E-13 0.412E-12 0.417E-27 0.000E+00 0.000E+00 -.140E-12 0.977E-12 0.116E-11 -.419E-12 -.307E-12 0.189E-11 -.787E-12 0.845E-13 -.240E-12 -.126E-27 0.000E+00 0.000E+00 -.989E-12 -.138E-12 0.263E-12 -.177E+01 0.498E+01 0.765E+01 0.171E+01 -.490E+01 -.841E+01 0.611E-01 -.720E-01 0.734E+00 0.752E-03 0.241E-03 0.235E-03 0.177E+01 0.498E+01 -.765E+01 -.171E+01 -.490E+01 0.841E+01 -.611E-01 -.720E-01 -.734E+00 -.752E-03 0.241E-03 -.235E-03 0.177E+01 -.498E+01 -.765E+01 -.171E+01 0.490E+01 0.841E+01 -.611E-01 0.720E-01 -.734E+00 -.752E-03 -.241E-03 -.235E-03 -.177E+01 -.498E+01 0.765E+01 0.171E+01 0.490E+01 -.841E+01 0.611E-01 0.720E-01 0.734E+00 0.752E-03 -.241E-03 0.235E-03 -.641E+02 -.542E+01 -.106E+01 0.633E+02 0.391E+01 0.237E+01 0.866E+00 0.152E+01 -.134E+01 0.156E-02 0.406E-03 -.558E-03 0.641E+02 -.542E+01 0.106E+01 -.633E+02 0.391E+01 -.237E+01 -.866E+00 0.152E+01 0.134E+01 -.156E-02 0.406E-03 0.558E-03 0.641E+02 0.542E+01 0.106E+01 -.633E+02 -.391E+01 -.237E+01 -.866E+00 -.152E+01 0.134E+01 -.156E-02 -.406E-03 0.558E-03 -.641E+02 0.542E+01 -.106E+01 0.633E+02 -.391E+01 0.237E+01 0.866E+00 -.152E+01 -.134E+01 0.156E-02 -.406E-03 -.558E-03 0.390E+02 0.495E+01 0.736E+01 -.412E+02 -.482E+01 -.663E+01 0.213E+01 -.965E-01 -.744E+00 -.306E-02 0.135E-03 -.458E-02 -.390E+02 0.495E+01 -.736E+01 0.412E+02 -.482E+01 0.663E+01 -.213E+01 -.965E-01 0.744E+00 0.306E-02 0.135E-03 0.458E-02 -.390E+02 -.495E+01 -.736E+01 0.412E+02 0.482E+01 0.663E+01 -.213E+01 0.965E-01 0.744E+00 0.306E-02 -.135E-03 0.458E-02 0.390E+02 -.495E+01 0.736E+01 -.412E+02 0.482E+01 -.663E+01 0.213E+01 0.965E-01 -.744E+00 -.306E-02 -.135E-03 -.458E-02 0.280E+02 -.551E-05 -.585E+02 -.285E+02 0.358E-11 0.587E+02 0.489E+00 0.542E-19 -.271E+00 -.459E-03 0.146E-06 0.310E-02 -.280E+02 0.551E-05 0.585E+02 0.285E+02 -.425E-11 -.587E+02 -.489E+00 -.542E-19 0.271E+00 0.459E-03 -.146E-06 -.310E-02 0.162E+02 -.647E-06 0.826E+02 -.163E+02 -.276E-11 -.831E+02 0.176E+00 -.108E-18 0.613E+00 -.418E-02 0.673E-06 -.134E-03 -.162E+02 0.647E-06 -.826E+02 0.163E+02 0.207E-11 0.831E+02 -.176E+00 0.108E-18 -.613E+00 0.418E-02 -.673E-06 0.134E-03 0.228E+02 -.838E+02 0.311E+02 -.230E+02 0.840E+02 -.315E+02 0.239E+00 -.159E+00 0.386E+00 0.361E-02 0.212E-02 0.833E-03 -.228E+02 -.838E+02 -.311E+02 0.230E+02 0.840E+02 0.315E+02 -.239E+00 -.159E+00 -.386E+00 -.361E-02 0.212E-02 -.833E-03 -.228E+02 0.838E+02 -.311E+02 0.230E+02 -.840E+02 0.315E+02 -.239E+00 0.159E+00 -.386E+00 -.361E-02 -.212E-02 -.833E-03 0.228E+02 0.838E+02 0.311E+02 -.230E+02 -.840E+02 -.315E+02 0.239E+00 0.159E+00 0.386E+00 0.361E-02 -.212E-02 0.833E-03 0.320E+02 -.206E+03 0.101E+03 -.423E+02 0.241E+03 -.120E+03 0.103E+02 -.349E+02 0.196E+02 0.135E-02 -.826E-03 0.116E-02 -.320E+02 -.206E+03 -.101E+03 0.423E+02 0.241E+03 0.120E+03 -.103E+02 -.349E+02 -.196E+02 -.135E-02 -.826E-03 -.116E-02 -.320E+02 0.206E+03 -.101E+03 0.423E+02 -.241E+03 0.120E+03 -.103E+02 0.349E+02 -.196E+02 -.135E-02 0.826E-03 -.116E-02 0.320E+02 0.206E+03 0.101E+03 -.423E+02 -.241E+03 -.120E+03 0.103E+02 0.349E+02 0.196E+02 0.135E-02 0.826E-03 0.116E-02 -.392E+01 0.219E+03 0.126E+03 -.568E+01 -.253E+03 -.148E+03 0.963E+01 0.346E+02 0.224E+02 0.283E-02 -.283E-03 0.136E-02 0.392E+01 0.219E+03 -.126E+03 0.568E+01 -.253E+03 0.148E+03 -.963E+01 0.346E+02 -.224E+02 -.283E-02 -.283E-03 -.136E-02 0.392E+01 -.219E+03 -.126E+03 0.568E+01 0.253E+03 0.148E+03 -.963E+01 -.346E+02 -.224E+02 -.283E-02 0.283E-03 -.136E-02 -.392E+01 -.219E+03 0.126E+03 -.568E+01 0.253E+03 -.148E+03 0.963E+01 -.346E+02 0.224E+02 0.283E-02 0.283E-03 0.136E-02 0.280E+02 -.679E+01 -.249E+03 -.424E+02 0.690E+01 0.291E+03 0.145E+02 -.132E+00 -.421E+02 0.207E-02 -.113E-03 -.156E-02 -.280E+02 -.679E+01 0.249E+03 0.424E+02 0.690E+01 -.291E+03 -.145E+02 -.132E+00 0.421E+02 -.207E-02 -.113E-03 0.156E-02 -.280E+02 0.679E+01 0.249E+03 0.424E+02 -.690E+01 -.291E+03 -.145E+02 0.132E+00 0.421E+02 -.207E-02 0.113E-03 0.156E-02 0.280E+02 0.679E+01 -.249E+03 -.424E+02 -.690E+01 0.291E+03 0.145E+02 0.132E+00 -.421E+02 0.207E-02 0.113E-03 -.156E-02 -.197E+02 -.204E+03 0.112E+03 0.118E+02 0.238E+03 -.130E+03 0.799E+01 -.339E+02 0.182E+02 0.200E-02 -.138E-03 0.149E-02 0.197E+02 -.204E+03 -.112E+03 -.118E+02 0.238E+03 0.130E+03 -.799E+01 -.339E+02 -.182E+02 -.200E-02 -.138E-03 -.149E-02 0.197E+02 0.204E+03 -.112E+03 -.118E+02 -.238E+03 0.130E+03 -.799E+01 0.339E+02 -.182E+02 -.200E-02 0.138E-03 -.149E-02 -.197E+02 0.204E+03 0.112E+03 0.118E+02 -.238E+03 -.130E+03 0.799E+01 0.339E+02 0.182E+02 0.200E-02 0.138E-03 0.149E-02 0.253E+02 0.198E+03 0.108E+03 -.365E+02 -.233E+03 -.127E+03 0.112E+02 0.342E+02 0.182E+02 0.299E-02 0.291E-02 0.909E-03 -.253E+02 0.198E+03 -.108E+03 0.365E+02 -.233E+03 0.127E+03 -.112E+02 0.342E+02 -.182E+02 -.299E-02 0.290E-02 -.908E-03 -.253E+02 -.198E+03 -.108E+03 0.365E+02 0.233E+03 0.127E+03 -.112E+02 -.342E+02 -.182E+02 -.299E-02 -.291E-02 -.909E-03 0.253E+02 -.198E+03 0.108E+03 -.365E+02 0.233E+03 -.127E+03 0.112E+02 -.342E+02 0.182E+02 0.299E-02 -.290E-02 0.908E-03 0.384E+02 0.223E+01 -.213E+03 -.497E+02 -.236E+00 0.250E+03 0.114E+02 -.200E+01 -.379E+02 0.103E-02 -.141E-03 0.463E-02 -.384E+02 0.223E+01 0.213E+03 0.497E+02 -.236E+00 -.250E+03 -.114E+02 -.200E+01 0.379E+02 -.103E-02 -.141E-03 -.463E-02 -.384E+02 -.223E+01 0.213E+03 0.497E+02 0.236E+00 -.250E+03 -.114E+02 0.200E+01 0.379E+02 -.103E-02 0.141E-03 -.463E-02 0.384E+02 -.223E+01 -.213E+03 -.497E+02 0.236E+00 0.250E+03 0.114E+02 0.200E+01 -.379E+02 0.103E-02 0.141E-03 0.463E-02 -.251E+03 -.474E+02 -.808E+01 0.292E+03 0.534E+02 0.112E+02 -.408E+02 -.594E+01 -.315E+01 -.115E-02 -.156E-03 -.226E-03 0.251E+03 -.474E+02 0.808E+01 -.292E+03 0.534E+02 -.112E+02 0.408E+02 -.594E+01 0.315E+01 0.115E-02 -.156E-03 0.226E-03 0.251E+03 0.474E+02 0.808E+01 -.292E+03 -.534E+02 -.112E+02 0.408E+02 0.594E+01 0.315E+01 0.115E-02 0.156E-03 0.226E-03 -.251E+03 0.474E+02 -.808E+01 0.292E+03 -.534E+02 0.112E+02 -.408E+02 0.594E+01 -.315E+01 -.115E-02 0.156E-03 -.226E-03 -.266E+03 0.181E+02 0.302E+01 0.312E+03 -.188E+02 -.251E+01 -.467E+02 0.711E+00 -.534E+00 0.841E-03 -.663E-03 0.723E-03 0.266E+03 0.181E+02 -.302E+01 -.312E+03 -.188E+02 0.251E+01 0.467E+02 0.711E+00 0.534E+00 -.841E-03 -.663E-03 -.723E-03 0.266E+03 -.181E+02 -.302E+01 -.312E+03 0.188E+02 0.251E+01 0.467E+02 -.711E+00 0.534E+00 -.841E-03 0.663E-03 -.723E-03 -.266E+03 -.181E+02 0.302E+01 0.312E+03 0.188E+02 -.251E+01 -.467E+02 -.711E+00 -.534E+00 0.841E-03 0.663E-03 0.723E-03 0.179E+01 -.133E-04 -.115E+03 -.132E+02 -.823E-12 0.808E+02 0.114E+02 0.000E+00 0.345E+02 -.281E-02 -.714E-07 0.450E-02 -.179E+01 0.133E-04 0.115E+03 0.132E+02 0.490E-12 -.808E+02 -.114E+02 0.000E+00 -.345E+02 0.281E-02 0.714E-07 -.450E-02 0.393E+01 0.658E-05 -.118E+03 -.100E+02 0.524E-11 0.858E+02 0.608E+01 -.271E-19 0.326E+02 0.274E-02 0.255E-06 -.692E-03 -.393E+01 -.658E-05 0.118E+03 0.100E+02 -.781E-11 -.858E+02 -.608E+01 0.271E-19 -.326E+02 -.274E-02 -.255E-06 0.692E-03 0.207E+02 0.563E+02 0.832E+00 -.234E+02 -.243E+02 -.121E+02 0.270E+01 -.320E+02 0.113E+02 -.503E-03 -.601E-03 -.738E-03 -.207E+02 0.563E+02 -.832E+00 0.234E+02 -.243E+02 0.121E+02 -.270E+01 -.320E+02 -.113E+02 0.503E-03 -.601E-03 0.738E-03 -.207E+02 -.563E+02 -.832E+00 0.234E+02 0.243E+02 0.121E+02 -.270E+01 0.320E+02 -.113E+02 0.503E-03 0.601E-03 0.738E-03 0.207E+02 -.563E+02 0.832E+00 -.234E+02 0.243E+02 -.121E+02 0.270E+01 0.320E+02 0.113E+02 -.503E-03 0.601E-03 -.738E-03 0.160E+02 -.106E+03 0.158E+03 -.505E+02 0.988E+02 -.177E+03 0.345E+02 0.740E+01 0.193E+02 -.868E-03 -.223E-02 -.168E-02 -.160E+02 -.106E+03 -.158E+03 0.505E+02 0.988E+02 0.177E+03 -.345E+02 0.740E+01 -.193E+02 0.867E-03 -.223E-02 0.168E-02 -.160E+02 0.106E+03 -.158E+03 0.505E+02 -.988E+02 0.177E+03 -.345E+02 -.740E+01 -.193E+02 0.868E-03 0.223E-02 0.168E-02 0.160E+02 0.106E+03 0.158E+03 -.505E+02 -.988E+02 -.177E+03 0.345E+02 -.740E+01 0.193E+02 -.867E-03 0.223E-02 -.168E-02 0.222E+02 0.145E+03 0.231E+02 -.556E+02 -.137E+03 -.941E+01 0.334E+02 -.812E+01 -.137E+02 0.333E-02 -.206E-02 -.452E-02 -.222E+02 0.145E+03 -.231E+02 0.556E+02 -.137E+03 0.941E+01 -.334E+02 -.812E+01 0.137E+02 -.333E-02 -.206E-02 0.452E-02 -.222E+02 -.145E+03 -.231E+02 0.556E+02 0.137E+03 0.941E+01 -.334E+02 0.812E+01 0.137E+02 -.333E-02 0.206E-02 0.452E-02 0.222E+02 -.145E+03 0.231E+02 -.556E+02 0.137E+03 -.941E+01 0.334E+02 0.812E+01 -.137E+02 0.333E-02 0.206E-02 -.452E-02 -.189E+02 0.372E+02 -.284E+02 0.396E+02 -.153E+02 0.408E+02 -.207E+02 -.219E+02 -.124E+02 -.167E-03 -.797E-03 0.119E-02 0.189E+02 0.372E+02 0.284E+02 -.396E+02 -.153E+02 -.408E+02 0.207E+02 -.219E+02 0.124E+02 0.167E-03 -.797E-03 -.119E-02 0.189E+02 -.372E+02 0.284E+02 -.396E+02 0.153E+02 -.408E+02 0.207E+02 0.219E+02 0.124E+02 0.167E-03 0.797E-03 -.119E-02 -.189E+02 -.372E+02 -.284E+02 0.396E+02 0.153E+02 0.408E+02 -.207E+02 0.219E+02 -.124E+02 -.167E-03 0.797E-03 0.119E-02 0.294E+02 0.170E-04 -.519E+02 -.579E+02 0.519E-11 0.291E+02 0.285E+02 -.271E-19 0.228E+02 0.711E-03 -.819E-07 0.737E-03 -.294E+02 -.170E-04 0.519E+02 0.579E+02 -.515E-11 -.291E+02 -.285E+02 0.271E-19 -.228E+02 -.711E-03 0.819E-07 -.737E-03 -.694E+02 -.608E-05 -.422E+02 0.771E+02 0.482E-13 0.443E+02 -.777E+01 -.847E-21 -.204E+01 0.202E-03 -.665E-07 0.467E-03 0.694E+02 0.608E-05 0.422E+02 -.771E+02 0.227E-13 -.443E+02 0.777E+01 0.847E-21 0.204E+01 -.202E-03 0.665E-07 -.467E-03 0.388E+02 -.189E-05 -.862E+02 -.435E+02 -.792E-13 0.933E+02 0.471E+01 -.169E-20 -.702E+01 0.287E-03 -.427E-07 0.319E-03 -.388E+02 0.189E-05 0.862E+02 0.435E+02 0.288E-13 -.933E+02 -.471E+01 0.169E-20 0.702E+01 -.287E-03 0.427E-07 -.319E-03 -.551E+02 0.581E-05 -.379E+02 0.621E+02 0.111E-11 0.404E+02 -.697E+01 0.000E+00 -.248E+01 0.849E-03 0.751E-07 0.316E-04 0.551E+02 -.581E-05 0.379E+02 -.621E+02 -.128E-11 -.404E+02 0.697E+01 0.000E+00 0.248E+01 -.849E-03 -.751E-07 -.316E-04 0.458E+02 -.155E-06 -.925E+02 -.507E+02 0.619E-12 0.994E+02 0.493E+01 0.000E+00 -.685E+01 -.105E-03 0.562E-08 0.408E-03 -.458E+02 0.155E-06 0.925E+02 0.507E+02 -.115E-11 -.994E+02 -.493E+01 0.000E+00 0.685E+01 0.105E-03 -.562E-08 -.408E-03 -.356E+02 0.276E+02 -.488E+02 0.399E+02 -.296E+02 0.540E+02 -.433E+01 0.191E+01 -.515E+01 -.179E-03 -.625E-04 -.167E-03 0.356E+02 0.276E+02 0.488E+02 -.399E+02 -.296E+02 -.540E+02 0.433E+01 0.191E+01 0.515E+01 0.179E-03 -.626E-04 0.167E-03 0.356E+02 -.276E+02 0.488E+02 -.399E+02 0.296E+02 -.540E+02 0.433E+01 -.191E+01 0.515E+01 0.179E-03 0.625E-04 0.167E-03 -.356E+02 -.276E+02 -.488E+02 0.399E+02 0.296E+02 0.540E+02 -.433E+01 -.191E+01 -.515E+01 -.179E-03 0.626E-04 -.167E-03 0.429E+02 0.663E+02 0.175E+02 -.475E+02 -.724E+02 -.191E+02 0.458E+01 0.610E+01 0.159E+01 0.520E-04 -.231E-03 -.145E-03 -.429E+02 0.663E+02 -.175E+02 0.475E+02 -.724E+02 0.191E+02 -.458E+01 0.610E+01 -.159E+01 -.519E-04 -.231E-03 0.145E-03 -.429E+02 -.663E+02 -.175E+02 0.475E+02 0.724E+02 0.191E+02 -.458E+01 -.610E+01 -.159E+01 -.520E-04 0.231E-03 0.145E-03 0.429E+02 -.663E+02 0.175E+02 -.475E+02 0.724E+02 -.191E+02 0.458E+01 -.610E+01 0.159E+01 0.519E-04 0.231E-03 -.145E-03 -.632E+02 -.194E+02 0.449E+02 0.702E+02 0.192E+02 -.483E+02 -.702E+01 0.243E+00 0.337E+01 -.598E-03 -.162E-03 0.389E-03 0.632E+02 -.194E+02 -.449E+02 -.702E+02 0.192E+02 0.483E+02 0.702E+01 0.243E+00 -.337E+01 0.598E-03 -.162E-03 -.389E-03 0.632E+02 0.194E+02 -.449E+02 -.702E+02 -.192E+02 0.483E+02 0.702E+01 -.243E+00 -.337E+01 0.598E-03 0.162E-03 -.389E-03 -.632E+02 0.194E+02 0.449E+02 0.702E+02 -.192E+02 -.483E+02 -.702E+01 -.243E+00 0.337E+01 -.598E-03 0.162E-03 0.389E-03 -.173E+02 -.459E+02 -.233E+02 0.184E+02 0.495E+02 0.302E+02 -.106E+01 -.361E+01 -.691E+01 -.418E-04 -.467E-03 -.299E-03 0.173E+02 -.459E+02 0.233E+02 -.184E+02 0.495E+02 -.302E+02 0.106E+01 -.361E+01 0.691E+01 0.417E-04 -.467E-03 0.299E-03 0.173E+02 0.459E+02 0.233E+02 -.184E+02 -.495E+02 -.302E+02 0.106E+01 0.361E+01 0.691E+01 0.418E-04 0.467E-03 0.299E-03 -.173E+02 0.459E+02 -.233E+02 0.184E+02 -.495E+02 0.302E+02 -.106E+01 0.361E+01 -.691E+01 -.417E-04 0.467E-03 -.299E-03 -.333E+02 0.153E+02 0.587E+02 0.364E+02 -.127E+02 -.657E+02 -.312E+01 -.266E+01 0.697E+01 0.845E-03 -.353E-05 -.938E-03 0.333E+02 0.153E+02 -.587E+02 -.364E+02 -.127E+02 0.657E+02 0.312E+01 -.266E+01 -.697E+01 -.845E-03 -.365E-05 0.938E-03 0.333E+02 -.153E+02 -.587E+02 -.364E+02 0.127E+02 0.657E+02 0.312E+01 0.266E+01 -.697E+01 -.845E-03 0.353E-05 0.938E-03 -.333E+02 -.153E+02 0.587E+02 0.364E+02 0.127E+02 -.657E+02 -.312E+01 0.266E+01 0.697E+01 0.845E-03 0.365E-05 -.938E-03 -.434E+02 0.673E+02 -.125E+02 0.481E+02 -.732E+02 0.154E+02 -.470E+01 0.588E+01 -.288E+01 0.108E-02 -.149E-02 -.180E-03 0.434E+02 0.673E+02 0.125E+02 -.481E+02 -.732E+02 -.154E+02 0.470E+01 0.588E+01 0.288E+01 -.108E-02 -.149E-02 0.180E-03 0.434E+02 -.673E+02 0.125E+02 -.481E+02 0.732E+02 -.154E+02 0.470E+01 -.588E+01 0.288E+01 -.108E-02 0.149E-02 0.180E-03 -.434E+02 -.673E+02 -.125E+02 0.481E+02 0.732E+02 0.154E+02 -.470E+01 -.588E+01 -.288E+01 0.108E-02 0.149E-02 -.180E-03 -.103E+01 0.804E+02 -.487E+01 0.156E+01 -.881E+02 0.452E+01 -.553E+00 0.764E+01 0.342E+00 -.631E-04 -.170E-03 0.163E-03 0.103E+01 0.804E+02 0.487E+01 -.156E+01 -.881E+02 -.452E+01 0.553E+00 0.764E+01 -.342E+00 0.631E-04 -.170E-03 -.163E-03 0.103E+01 -.804E+02 0.487E+01 -.156E+01 0.881E+02 -.452E+01 0.553E+00 -.764E+01 -.342E+00 0.631E-04 0.170E-03 -.163E-03 -.103E+01 -.804E+02 -.487E+01 0.156E+01 0.881E+02 0.452E+01 -.553E+00 -.764E+01 0.342E+00 -.631E-04 0.170E-03 0.163E-03 0.427E+02 -.106E+02 0.221E+02 -.491E+02 0.123E+02 -.260E+02 0.644E+01 -.173E+01 0.397E+01 -.760E-04 -.121E-03 0.292E-04 -.427E+02 -.106E+02 -.221E+02 0.491E+02 0.123E+02 0.260E+02 -.644E+01 -.173E+01 -.397E+01 0.760E-04 -.121E-03 -.292E-04 -.427E+02 0.106E+02 -.221E+02 0.491E+02 -.123E+02 0.260E+02 -.644E+01 0.173E+01 -.397E+01 0.760E-04 0.121E-03 -.292E-04 0.427E+02 0.106E+02 0.221E+02 -.491E+02 -.123E+02 -.260E+02 0.644E+01 0.173E+01 0.397E+01 -.760E-04 0.121E-03 0.292E-04 -.594E+02 0.518E-05 0.176E+02 0.663E+02 -.158E-12 -.202E+02 -.696E+01 0.000E+00 0.261E+01 0.182E-03 0.360E-07 -.184E-03 0.594E+02 -.518E-05 -.176E+02 -.663E+02 0.102E-12 0.202E+02 0.696E+01 0.000E+00 -.261E+01 -.182E-03 -.360E-07 0.184E-03 0.129E+02 0.158E-05 -.802E+02 -.134E+02 0.436E-12 0.883E+02 0.400E+00 0.212E-21 -.811E+01 0.368E-03 0.823E-08 -.131E-03 -.129E+02 -.158E-05 0.802E+02 0.134E+02 -.440E-12 -.883E+02 -.400E+00 -.212E-21 0.811E+01 -.368E-03 -.823E-08 0.131E-03 ----------------------------------------------------------------------------------------------- -.812E-10 -.132E-09 0.444E-10 0.574E-12 -.169E-12 0.711E-13 0.799E-14 0.107E-13 -.124E-13 0.142E-10 0.674E-11 0.110E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35237 0.00000 3.85877 -0.006738 -0.000000 -0.000204 5.47625 0.00000 5.51960 0.006738 -0.000000 0.000204 2.96992 0.00000 8.96906 0.006758 -0.000000 -0.020271 15.85871 0.00000 0.40931 -0.006758 -0.000000 0.020271 22.80105 4.93192 7.86240 0.006184 -0.002391 0.004805 15.70624 4.93192 1.43155 -0.006184 -0.002391 -0.004805 5.86691 3.09022 1.47376 -0.006184 0.002391 -0.004805 12.96172 3.09022 7.90461 0.006184 0.002391 0.004805 9.41431 0.00000 4.68918 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.49465 4.01107 4.71029 0.000000 -0.000000 0.000000 14.33398 4.01107 4.66808 0.000000 -0.000000 0.000000 19.47530 3.99521 2.20620 -0.000747 -0.010993 -0.002362 19.03199 3.99521 7.08775 0.000747 -0.010993 0.002362 9.19266 4.02693 7.12996 0.000747 0.010993 0.002362 9.63596 4.02693 2.24841 -0.000747 0.010993 -0.002362 21.12684 5.31220 4.81323 -0.009066 -0.001482 -0.011969 17.38045 5.31220 4.48072 0.009066 -0.001482 0.011969 7.54112 2.70994 4.52293 0.009066 0.001482 0.011969 11.28750 2.70994 4.85543 -0.009066 0.001482 -0.011969 16.89580 2.73260 9.23271 0.011934 0.027369 -0.013962 21.61149 2.73260 0.06124 -0.011934 0.027369 0.013962 11.77215 5.28955 0.10345 -0.011934 -0.027369 0.013962 7.05647 5.28955 9.27491 0.011934 -0.027369 -0.013962 3.74572 0.00000 2.73268 0.009516 -0.000000 -0.009269 15.08290 0.00000 6.64569 -0.009516 -0.000000 0.009269 2.14418 0.00000 5.97282 0.014281 -0.000000 -0.009498 16.68444 0.00000 3.40554 -0.014281 -0.000000 0.009498 23.17095 6.24975 1.14176 -0.009030 0.004146 0.002394 15.33634 6.24975 8.15219 0.009030 0.004146 -0.002394 5.49700 1.77240 8.19439 0.009030 -0.004146 -0.002394 13.33162 1.77240 1.18397 -0.009030 -0.004146 0.002394 20.28159 3.84354 8.65767 0.006439 0.003110 -0.016830 18.22570 3.84354 0.63629 -0.006439 0.003110 0.016830 8.38637 4.17860 0.67849 -0.006439 -0.003110 0.016830 10.44226 4.17860 8.69987 0.006439 -0.003110 -0.016830 20.68207 4.17651 3.96191 0.008580 0.013022 -0.001218 17.82522 4.17651 5.33204 -0.008580 0.013022 0.001218 7.98589 3.84563 5.37424 -0.008580 -0.013022 0.001218 10.84274 3.84563 4.00412 0.008580 -0.013022 -0.001218 20.56106 5.17768 6.16710 0.006055 -0.001768 -0.019286 17.94623 5.17768 3.12685 -0.006055 -0.001768 0.019286 8.10690 2.84446 3.16906 -0.006055 0.001768 0.019286 10.72172 2.84446 6.20930 0.006055 0.001768 -0.019286 20.69365 6.60554 4.18246 0.017455 -0.020264 0.014446 17.81364 6.60554 5.11149 -0.017455 -0.020264 -0.014446 7.97431 1.41661 5.15369 -0.017455 0.020264 -0.014446 10.85432 1.41661 4.22467 0.017455 0.020264 0.014446 20.25310 1.43510 8.99412 -0.001434 -0.026211 -0.009591 18.25419 1.43510 0.29983 0.001434 -0.026211 0.009591 8.41485 6.58704 0.34204 0.001434 0.026211 0.009591 10.41377 6.58704 9.03632 -0.001434 0.026211 -0.009591 21.09621 2.96536 1.45141 -0.012114 -0.010176 0.005579 17.41108 2.96536 7.84254 0.012114 -0.010176 -0.005579 7.57175 5.05679 7.88475 0.012114 0.010176 -0.005579 11.25687 5.05679 1.49361 -0.012114 0.010176 0.005579 22.61338 5.36071 4.89333 -0.010861 0.018566 -0.004524 15.89391 5.36071 4.40062 0.010861 0.018566 0.004524 6.05458 2.66144 4.44283 0.010861 -0.018566 0.004524 12.77405 2.66144 4.93553 -0.010861 -0.018566 -0.004524 3.40536 2.70386 0.15698 0.022663 0.003284 0.002965 15.42326 2.70386 9.22138 -0.022663 0.003284 -0.002965 25.26260 5.31829 9.17918 -0.022663 -0.003284 -0.002965 13.24469 5.31829 0.11477 0.022663 -0.003284 0.002965 0.58883 0.00000 2.00027 0.003500 -0.000000 0.032225 18.23979 0.00000 7.37810 -0.003500 -0.000000 -0.032225 9.96780 0.00000 6.64329 0.003503 -0.000000 -0.008370 8.86083 0.00000 2.73508 -0.003503 -0.000000 0.008370 3.63937 2.74112 6.11539 -0.023998 0.016486 -0.024844 15.18925 2.74112 3.26297 0.023998 0.016486 0.024844 25.02858 5.28102 3.22077 0.023998 -0.016486 0.024844 13.47870 5.28102 6.07318 -0.023998 -0.016486 -0.024844 20.19223 5.82684 1.56259 0.013308 -0.001665 0.008194 18.31506 5.82684 7.73136 -0.013308 -0.001665 -0.008194 8.47573 2.19531 7.77356 -0.013308 0.001665 -0.008194 10.35290 2.19531 1.60480 0.013308 0.001665 0.008194 19.81339 2.39113 6.02786 -0.004089 0.012369 -0.000810 18.69390 2.39113 3.26609 0.004089 0.012369 0.000810 8.85456 5.63101 3.30830 0.004089 -0.012369 0.000810 9.97406 5.63101 6.07007 -0.004089 -0.012369 -0.000810 3.57952 3.00572 3.19910 -0.010488 0.003354 -0.005606 15.24911 3.00572 6.17926 0.010488 0.003354 0.005606 25.08844 5.01643 6.13706 0.010488 -0.003354 0.005606 13.41885 5.01643 3.15689 -0.010488 -0.003354 -0.005606 12.31308 0.00000 7.80800 0.002135 -0.000000 0.004430 6.51554 0.00000 1.57036 -0.002135 -0.000000 -0.004430 1.53427 0.00000 2.26937 -0.044021 -0.000000 0.002278 17.29436 0.00000 7.10900 0.044021 -0.000000 -0.002278 0.06095 0.00000 2.81512 0.001551 -0.000000 -0.006642 18.76768 0.00000 6.56324 -0.001551 -0.000000 0.006642 10.90268 0.00000 6.99333 -0.006355 -0.000000 0.028214 7.92594 0.00000 2.38503 0.006355 -0.000000 -0.028214 9.40534 0.00000 7.43589 0.002126 -0.000000 0.002231 9.42329 0.00000 1.94248 -0.002126 -0.000000 -0.002231 4.25710 2.44399 6.85354 0.008137 -0.011197 0.005628 14.57152 2.44399 2.52483 -0.008137 -0.011197 -0.005628 24.41085 5.57816 2.48262 -0.008137 0.011197 -0.005628 14.09643 5.57816 6.81133 0.008137 0.011197 0.005628 3.07074 1.95662 5.92228 -0.004584 0.009503 0.005671 15.75788 1.95662 3.45609 0.004584 0.009503 -0.005671 25.59721 6.06552 3.41388 0.004584 -0.009503 -0.005671 12.91007 6.06552 5.88007 -0.004584 -0.009503 0.005671 21.09470 5.79970 1.15670 -0.013463 -0.009128 -0.018219 17.41259 5.79970 8.13726 0.013463 -0.009128 0.018219 7.57326 2.22244 8.17946 0.013463 0.009128 0.018219 11.25537 2.22244 1.19890 -0.013463 0.009128 -0.018219 20.34739 6.27637 2.42863 0.005957 0.003817 -0.013062 18.15989 6.27637 6.86532 -0.005957 0.003817 0.013062 8.32056 1.74578 6.90753 -0.005957 -0.003817 0.013062 10.50806 1.74578 2.47084 0.005957 -0.003817 -0.013062 20.21247 2.70468 5.18482 0.000116 -0.002204 0.003836 18.29482 2.70468 4.10913 -0.000116 -0.002204 -0.003836 8.45549 5.31746 4.15134 -0.000116 0.002204 -0.003836 10.37314 5.31746 5.22702 0.000116 0.002204 0.003836 20.40229 1.68073 6.36442 -0.004416 -0.008195 0.015898 18.10499 1.68073 2.92953 0.004416 -0.008195 -0.015898 8.26566 6.34142 2.97174 0.004416 0.008195 -0.015898 10.56296 6.34142 6.40662 -0.004416 0.008195 0.015898 3.64327 2.01858 3.14917 0.000002 0.012726 0.004449 15.18535 2.01858 6.22920 -0.000002 0.012726 -0.004449 25.02469 6.00356 6.18699 -0.000002 -0.012726 -0.004449 13.48260 6.00356 3.10696 0.000002 -0.012726 0.004449 22.43276 3.21387 2.60501 0.003968 -0.015063 0.008206 16.07453 3.21387 6.68894 -0.003968 -0.015063 -0.008206 6.23520 4.80828 6.73115 -0.003968 0.015063 -0.008206 12.59343 4.80828 2.64722 0.003968 0.015063 0.008206 13.25503 0.00000 7.48997 -0.007018 -0.000000 0.010621 5.57359 0.00000 1.88840 0.007018 -0.000000 -0.010621 12.29603 0.00000 8.78927 -0.007847 -0.000000 0.011939 6.53259 0.00000 0.58909 0.007847 -0.000000 -0.011939 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3072630272 eV energy without entropy= -689.3072630272 energy(sigma->0) = -689.30726303 d Force = 0.3878700E-03[ 0.202E-03, 0.574E-03] d Energy = 0.4611144E-03-0.732E-04 d Force = 0.1069023E+01[ 0.107E+01, 0.107E+01] d Ewald = 0.3850241E+00 0.684E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5380664E-03 (-0.7233375E-02) number of electron 560.0000048 magnetization augmentation part 35.1276609 magnetization free energy = -0.676723775714E+03 energy without entropy= -0.676723775714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1310884E-03 (-0.1599215E-03) number of electron 560.0000048 magnetization augmentation part 35.1265571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9946 0.9946 free energy = -0.676723906803E+03 energy without entropy= -0.676723906803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.8572744E-05 (-0.3124694E-05) number of electron 560.0000048 magnetization augmentation part 35.1265571 magnetization free energy = -0.676723898230E+03 energy without entropy= -0.676723898230E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3932 2 -35.3932 3 -34.8678 4 -34.8678 5 -34.8169 6 -34.8169 7 -34.8169 8 -34.8169 9 -38.9959 10 -38.7573 11 -38.9002 12 -38.9002 13 -38.8623 14 -38.8623 15 -38.8623 16 -38.8623 17 -95.1197 18 -95.1197 19 -95.1197 20 -95.1197 21 -94.6087 22 -94.6087 23 -94.6087 24 -94.6087 25 -93.8074 26 -93.8074 27 -93.5137 28 -93.5137 29 -93.1293 30 -93.1293 31 -93.1293 32 -93.1293 33 -74.2112 34 -74.2112 35 -74.2112 36 -74.2112 37 -74.6757 38 -74.6757 39 -74.6757 40 -74.6757 41 -74.5652 42 -74.5652 43 -74.5652 44 -74.5652 45 -74.8101 46 -74.8101 47 -74.8101 48 -74.8101 49 -74.2374 50 -74.2374 51 -74.2374 52 -74.2374 53 -74.3053 54 -74.3053 55 -74.3053 56 -74.3053 57 -74.6978 58 -74.6978 59 -74.6978 60 -74.6978 61 -73.9624 62 -73.9624 63 -73.9624 64 -73.9624 65 -74.9848 66 -74.9848 67 -74.7985 68 -74.7985 69 -75.0691 70 -75.0691 71 -75.0691 72 -75.0691 73 -74.6628 74 -74.6628 75 -74.6628 76 -74.6628 77 -75.1053 78 -75.1053 79 -75.1053 80 -75.1053 81 -74.9351 82 -74.9351 83 -74.9351 84 -74.9351 85 -75.0481 86 -75.0481 87 -38.5047 88 -38.5047 89 -38.9423 90 -38.9423 91 -37.9661 92 -37.9661 93 -38.8486 94 -38.8486 95 -38.1490 96 -38.1490 97 -38.1490 98 -38.1490 99 -38.6451 100 -38.6452 101 -38.6451 102 -38.6452 103 -38.0316 104 -38.0316 105 -38.0316 106 -38.0316 107 -38.3067 108 -38.3068 109 -38.3067 110 -38.3068 111 -38.6656 112 -38.6656 113 -38.6656 114 -38.6656 115 -38.6620 116 -38.6620 117 -38.6620 118 -38.6620 119 -38.4321 120 -38.4321 121 -38.4321 122 -38.4321 123 -38.1691 124 -38.1691 125 -38.1691 126 -38.1691 127 -38.5151 128 -38.5151 129 -38.7198 130 -38.7198 E-fermi : -0.0547 XC(G=0): -8.6416 alpha+bet : -7.8893 Fermi energy: -0.0547430346 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1144 2.00000 2 -28.1144 2.00000 3 -27.6140 2.00000 4 -27.6139 2.00000 5 -27.5563 2.00000 6 -27.5562 2.00000 7 -27.5496 2.00000 8 -27.5496 2.00000 9 -23.5722 2.00000 10 -23.5622 2.00000 11 -23.4971 2.00000 12 -23.4935 2.00000 13 -23.0487 2.00000 14 -23.0436 2.00000 15 -22.9916 2.00000 16 -22.9872 2.00000 17 -19.9252 2.00000 18 -19.9044 2.00000 19 -19.8569 2.00000 20 -19.8451 2.00000 21 -19.7982 2.00000 22 -19.7956 2.00000 23 -19.7632 2.00000 24 -19.7228 2.00000 25 -19.6793 2.00000 26 -19.6782 2.00000 27 -19.6556 2.00000 28 -19.6311 2.00000 29 -19.6218 2.00000 30 -19.6168 2.00000 31 -19.5803 2.00000 32 -19.5749 2.00000 33 -19.5589 2.00000 34 -19.5548 2.00000 35 -19.5370 2.00000 36 -19.4976 2.00000 37 -19.3684 2.00000 38 -19.3521 2.00000 39 -19.3264 2.00000 40 -19.3134 2.00000 41 -19.3110 2.00000 42 -19.3049 2.00000 43 -19.2565 2.00000 44 -19.2471 2.00000 45 -19.2380 2.00000 46 -19.2305 2.00000 47 -19.1989 2.00000 48 -19.1979 2.00000 49 -19.1505 2.00000 50 -19.1373 2.00000 51 -18.9080 2.00000 52 -18.8649 2.00000 53 -18.8441 2.00000 54 -18.8197 2.00000 55 -18.8081 2.00000 56 -18.7997 2.00000 57 -18.7723 2.00000 58 -18.7694 2.00000 59 -18.7425 2.00000 60 -18.7348 2.00000 61 -18.6931 2.00000 62 -18.6789 2.00000 63 -13.4815 2.00000 64 -13.4804 2.00000 65 -13.1224 2.00000 66 -13.1199 2.00000 67 -12.9047 2.00000 68 -12.9016 2.00000 69 -12.7639 2.00000 70 -12.7613 2.00000 71 -11.6345 2.00000 72 -11.6341 2.00000 73 -11.6136 2.00000 74 -11.6113 2.00000 75 -11.5769 2.00000 76 -11.5767 2.00000 77 -11.1731 2.00000 78 -11.1655 2.00000 79 -11.1502 2.00000 80 -11.1432 2.00000 81 -11.1300 2.00000 82 -11.1292 2.00000 83 -11.1219 2.00000 84 -11.1108 2.00000 85 -11.1002 2.00000 86 -11.0953 2.00000 87 -11.0779 2.00000 88 -11.0747 2.00000 89 -11.0514 2.00000 90 -11.0486 2.00000 91 -11.0481 2.00000 92 -11.0464 2.00000 93 -11.0372 2.00000 94 -11.0358 2.00000 95 -9.5960 2.00000 96 -9.4110 2.00000 97 -9.3583 2.00000 98 -9.1851 2.00000 99 -8.9772 2.00000 100 -8.7421 2.00000 101 -8.7374 2.00000 102 -8.6169 2.00000 103 -8.0637 2.00000 104 -7.9844 2.00000 105 -7.7845 2.00000 106 -7.7698 2.00000 107 -7.7577 2.00000 108 -7.7453 2.00000 109 -7.6782 2.00000 110 -7.6722 2.00000 111 -7.5629 2.00000 112 -7.5626 2.00000 113 -7.5057 2.00000 114 -7.4970 2.00000 115 -7.4825 2.00000 116 -7.4703 2.00000 117 -7.4226 2.00000 118 -7.4205 2.00000 119 -7.3867 2.00000 120 -7.2757 2.00000 121 -7.2707 2.00000 122 -7.2416 2.00000 123 -7.1516 2.00000 124 -7.1268 2.00000 125 -7.0661 2.00000 126 -7.0148 2.00000 127 -6.9868 2.00000 128 -6.8400 2.00000 129 -6.8391 2.00000 130 -6.7290 2.00000 131 -6.6981 2.00000 132 -6.6800 2.00000 133 -6.6700 2.00000 134 -6.6159 2.00000 135 -6.5657 2.00000 136 -6.5553 2.00000 137 -6.4163 2.00000 138 -6.3516 2.00000 139 -6.2729 2.00000 140 -6.2576 2.00000 141 -6.2357 2.00000 142 -6.1148 2.00000 143 -6.1131 2.00000 144 -6.1055 2.00000 145 -5.8996 2.00000 146 -5.8900 2.00000 147 -5.7150 2.00000 148 -5.6784 2.00000 149 -5.4366 2.00000 150 -5.3878 2.00000 151 -5.2351 2.00000 152 -5.2036 2.00000 153 -5.0212 2.00000 154 -4.9431 2.00000 155 -4.9415 2.00000 156 -4.8042 2.00000 157 -4.7946 2.00000 158 -4.7506 2.00000 159 -4.6538 2.00000 160 -4.6380 2.00000 161 -4.6105 2.00000 162 -4.5493 2.00000 163 -4.5128 2.00000 164 -4.4804 2.00000 165 -4.3499 2.00000 166 -4.3416 2.00000 167 -4.1534 2.00000 168 -4.1340 2.00000 169 -3.9077 2.00000 170 -3.7990 2.00000 171 -3.7981 2.00000 172 -3.7763 2.00000 173 -3.7041 2.00000 174 -3.6813 2.00000 175 -3.6131 2.00000 176 -3.5623 2.00000 177 -3.4910 2.00000 178 -3.4614 2.00000 179 -3.4575 2.00000 180 -3.3949 2.00000 181 -3.3356 2.00000 182 -3.2874 2.00000 183 -3.2710 2.00000 184 -3.2425 2.00000 185 -3.2338 2.00000 186 -3.2278 2.00000 187 -3.1864 2.00000 188 -3.1689 2.00000 189 -3.1011 2.00000 190 -3.0969 2.00000 191 -3.0943 2.00000 192 -3.0185 2.00000 193 -2.9455 2.00000 194 -2.9450 2.00000 195 -2.8819 2.00000 196 -2.8512 2.00000 197 -2.8372 2.00000 198 -2.8127 2.00000 199 -2.7715 2.00000 200 -2.7433 2.00000 201 -2.7362 2.00000 202 -2.7088 2.00000 203 -2.5578 2.00000 204 -2.5134 2.00000 205 -2.5129 2.00000 206 -2.4843 2.00000 207 -2.4783 2.00000 208 -2.4695 2.00000 209 -2.3746 2.00000 210 -2.3428 2.00000 211 -2.3280 2.00000 212 -2.3226 2.00000 213 -2.2781 2.00000 214 -2.2483 2.00000 215 -2.2418 2.00000 216 -2.1999 2.00000 217 -2.1580 2.00000 218 -2.1194 2.00000 219 -2.0012 2.00000 220 -1.9685 2.00000 221 -1.9388 2.00000 222 -1.9012 2.00000 223 -1.8253 2.00000 224 -1.8165 2.00000 225 -1.7964 2.00000 226 -1.7923 2.00000 227 -1.7616 2.00000 228 -1.6592 2.00000 229 -1.6521 2.00000 230 -1.6452 2.00000 231 -1.5982 2.00000 232 -1.5813 2.00000 233 -1.5571 2.00000 234 -1.5507 2.00000 235 -1.4368 2.00000 236 -1.4229 2.00000 237 -1.3906 2.00000 238 -1.3828 2.00000 239 -1.3588 2.00000 240 -1.3453 2.00000 241 -1.3233 2.00000 242 -1.3117 2.00000 243 -1.2964 2.00000 244 -1.2907 2.00000 245 -1.2483 2.00000 246 -1.2332 2.00000 247 -1.2164 2.00000 248 -1.1971 2.00000 249 -1.1655 2.00000 250 -1.1503 2.00000 251 -1.1080 2.00000 252 -1.0796 2.00000 253 -1.0734 2.00000 254 -1.0674 2.00000 255 -1.0354 2.00000 256 -0.9943 2.00000 257 -0.9821 2.00000 258 -0.9389 2.00000 259 -0.9329 2.00000 260 -0.9149 2.00000 261 -0.8986 2.00000 262 -0.8912 2.00000 263 -0.8862 2.00000 264 -0.8826 2.00000 265 -0.8513 2.00000 266 -0.8340 2.00000 267 -0.7808 2.00000 268 -0.7342 2.00000 269 -0.7051 2.00000 270 -0.6624 2.00000 271 -0.6459 2.00000 272 -0.6322 2.00000 273 -0.6154 2.00000 274 -0.6117 2.00000 275 -0.5741 2.00000 276 -0.5539 2.00000 277 -0.4689 2.00000 278 -0.4669 2.00000 279 -0.3737 2.00000 280 -0.3344 2.00000 281 4.6509 0.00000 282 5.7818 0.00000 283 5.9270 0.00000 284 6.3792 0.00000 285 6.3961 0.00000 286 6.5366 0.00000 287 6.5484 0.00000 288 6.6714 0.00000 289 6.8311 0.00000 290 6.8872 0.00000 291 7.0950 0.00000 292 7.1352 0.00000 293 7.1806 0.00000 294 7.2370 0.00000 295 7.2710 0.00000 296 7.3239 0.00000 297 7.3555 0.00000 298 7.3973 0.00000 299 7.6444 0.00000 300 7.6924 0.00000 301 7.7217 0.00000 302 7.7285 0.00000 303 7.7399 0.00000 304 7.7696 0.00000 305 7.7904 0.00000 306 7.8495 0.00000 307 7.8689 0.00000 308 7.9021 0.00000 309 7.9092 0.00000 310 7.9432 0.00000 311 7.9554 0.00000 312 7.9707 0.00000 313 7.9964 0.00000 314 8.0411 0.00000 315 8.0984 0.00000 316 8.1010 0.00000 317 8.1194 0.00000 318 8.1693 0.00000 319 8.1824 0.00000 320 8.1935 0.00000 321 8.2394 0.00000 322 8.2782 0.00000 323 8.3065 0.00000 324 8.4155 0.00000 325 8.4243 0.00000 326 8.4283 0.00000 327 8.4360 0.00000 328 8.4412 0.00000 329 8.5262 0.00000 330 8.5459 0.00000 331 8.6182 0.00000 332 8.6316 0.00000 333 8.6452 0.00000 334 8.6936 0.00000 335 8.7062 0.00000 336 8.7702 0.00000 337 8.8123 0.00000 338 8.8386 0.00000 339 8.9005 0.00000 340 8.9263 0.00000 341 8.9286 0.00000 342 8.9521 0.00000 343 8.9989 0.00000 344 9.0253 0.00000 345 9.0370 0.00000 346 9.1073 0.00000 347 9.1183 0.00000 348 9.1334 0.00000 349 9.1647 0.00000 350 9.1871 0.00000 351 9.2158 0.00000 352 9.2393 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1144 2.00000 2 -28.1144 2.00000 3 -27.6140 2.00000 4 -27.6140 2.00000 5 -27.5562 2.00000 6 -27.5562 2.00000 7 -27.5496 2.00000 8 -27.5496 2.00000 9 -23.5714 2.00000 10 -23.5630 2.00000 11 -23.4979 2.00000 12 -23.4927 2.00000 13 -23.0492 2.00000 14 -23.0431 2.00000 15 -22.9910 2.00000 16 -22.9878 2.00000 17 -19.9199 2.00000 18 -19.9110 2.00000 19 -19.8543 2.00000 20 -19.8444 2.00000 21 -19.7982 2.00000 22 -19.7974 2.00000 23 -19.7605 2.00000 24 -19.7303 2.00000 25 -19.6785 2.00000 26 -19.6744 2.00000 27 -19.6542 2.00000 28 -19.6281 2.00000 29 -19.6268 2.00000 30 -19.6132 2.00000 31 -19.5844 2.00000 32 -19.5791 2.00000 33 -19.5560 2.00000 34 -19.5545 2.00000 35 -19.5363 2.00000 36 -19.4967 2.00000 37 -19.3679 2.00000 38 -19.3525 2.00000 39 -19.3263 2.00000 40 -19.3123 2.00000 41 -19.3112 2.00000 42 -19.3057 2.00000 43 -19.2515 2.00000 44 -19.2466 2.00000 45 -19.2455 2.00000 46 -19.2312 2.00000 47 -19.2014 2.00000 48 -19.1922 2.00000 49 -19.1474 2.00000 50 -19.1411 2.00000 51 -18.9079 2.00000 52 -18.8654 2.00000 53 -18.8442 2.00000 54 -18.8202 2.00000 55 -18.8081 2.00000 56 -18.7989 2.00000 57 -18.7719 2.00000 58 -18.7689 2.00000 59 -18.7431 2.00000 60 -18.7346 2.00000 61 -18.6935 2.00000 62 -18.6788 2.00000 63 -13.4812 2.00000 64 -13.4807 2.00000 65 -13.1225 2.00000 66 -13.1196 2.00000 67 -12.9034 2.00000 68 -12.9029 2.00000 69 -12.7628 2.00000 70 -12.7622 2.00000 71 -11.6347 2.00000 72 -11.6342 2.00000 73 -11.6129 2.00000 74 -11.6120 2.00000 75 -11.5768 2.00000 76 -11.5767 2.00000 77 -11.1700 2.00000 78 -11.1698 2.00000 79 -11.1478 2.00000 80 -11.1474 2.00000 81 -11.1261 2.00000 82 -11.1254 2.00000 83 -11.1207 2.00000 84 -11.1196 2.00000 85 -11.0963 2.00000 86 -11.0961 2.00000 87 -11.0765 2.00000 88 -11.0765 2.00000 89 -11.0505 2.00000 90 -11.0503 2.00000 91 -11.0473 2.00000 92 -11.0473 2.00000 93 -11.0363 2.00000 94 -11.0363 2.00000 95 -9.5901 2.00000 96 -9.4203 2.00000 97 -9.3540 2.00000 98 -9.1970 2.00000 99 -8.9401 2.00000 100 -8.7868 2.00000 101 -8.7288 2.00000 102 -8.6090 2.00000 103 -8.0359 2.00000 104 -8.0137 2.00000 105 -7.7948 2.00000 106 -7.7784 2.00000 107 -7.7363 2.00000 108 -7.7233 2.00000 109 -7.6912 2.00000 110 -7.6374 2.00000 111 -7.6160 2.00000 112 -7.5463 2.00000 113 -7.5293 2.00000 114 -7.5282 2.00000 115 -7.4674 2.00000 116 -7.4351 2.00000 117 -7.4149 2.00000 118 -7.4036 2.00000 119 -7.3784 2.00000 120 -7.3189 2.00000 121 -7.2578 2.00000 122 -7.2122 2.00000 123 -7.1678 2.00000 124 -7.1415 2.00000 125 -7.0496 2.00000 126 -7.0155 2.00000 127 -6.9676 2.00000 128 -6.9625 2.00000 129 -6.7927 2.00000 130 -6.7242 2.00000 131 -6.6817 2.00000 132 -6.6720 2.00000 133 -6.6488 2.00000 134 -6.6106 2.00000 135 -6.5638 2.00000 136 -6.5525 2.00000 137 -6.4392 2.00000 138 -6.3434 2.00000 139 -6.2797 2.00000 140 -6.2500 2.00000 141 -6.2463 2.00000 142 -6.1191 2.00000 143 -6.1091 2.00000 144 -6.1054 2.00000 145 -5.9078 2.00000 146 -5.8826 2.00000 147 -5.7074 2.00000 148 -5.6847 2.00000 149 -5.4188 2.00000 150 -5.3990 2.00000 151 -5.2605 2.00000 152 -5.2019 2.00000 153 -4.9999 2.00000 154 -4.9781 2.00000 155 -4.8651 2.00000 156 -4.8232 2.00000 157 -4.7539 2.00000 158 -4.7269 2.00000 159 -4.7105 2.00000 160 -4.6530 2.00000 161 -4.6304 2.00000 162 -4.5469 2.00000 163 -4.4914 2.00000 164 -4.4877 2.00000 165 -4.3608 2.00000 166 -4.3485 2.00000 167 -4.1602 2.00000 168 -4.1298 2.00000 169 -3.9219 2.00000 170 -3.8085 2.00000 171 -3.7890 2.00000 172 -3.7617 2.00000 173 -3.6964 2.00000 174 -3.6867 2.00000 175 -3.6186 2.00000 176 -3.5837 2.00000 177 -3.4792 2.00000 178 -3.4735 2.00000 179 -3.4552 2.00000 180 -3.4095 2.00000 181 -3.3310 2.00000 182 -3.2915 2.00000 183 -3.2655 2.00000 184 -3.2474 2.00000 185 -3.1993 2.00000 186 -3.1976 2.00000 187 -3.1755 2.00000 188 -3.1506 2.00000 189 -3.1447 2.00000 190 -3.1015 2.00000 191 -3.0790 2.00000 192 -3.0121 2.00000 193 -2.9582 2.00000 194 -2.9387 2.00000 195 -2.9279 2.00000 196 -2.8567 2.00000 197 -2.8342 2.00000 198 -2.7821 2.00000 199 -2.7552 2.00000 200 -2.7498 2.00000 201 -2.7466 2.00000 202 -2.6925 2.00000 203 -2.5275 2.00000 204 -2.5168 2.00000 205 -2.5100 2.00000 206 -2.4980 2.00000 207 -2.4794 2.00000 208 -2.4776 2.00000 209 -2.3865 2.00000 210 -2.3454 2.00000 211 -2.3227 2.00000 212 -2.3165 2.00000 213 -2.2737 2.00000 214 -2.2471 2.00000 215 -2.2427 2.00000 216 -2.2058 2.00000 217 -2.1502 2.00000 218 -2.1289 2.00000 219 -1.9898 2.00000 220 -1.9699 2.00000 221 -1.9490 2.00000 222 -1.9414 2.00000 223 -1.8405 2.00000 224 -1.8218 2.00000 225 -1.7867 2.00000 226 -1.7711 2.00000 227 -1.7172 2.00000 228 -1.6807 2.00000 229 -1.6569 2.00000 230 -1.6554 2.00000 231 -1.5851 2.00000 232 -1.5788 2.00000 233 -1.5717 2.00000 234 -1.5173 2.00000 235 -1.4721 2.00000 236 -1.4056 2.00000 237 -1.3894 2.00000 238 -1.3823 2.00000 239 -1.3529 2.00000 240 -1.3474 2.00000 241 -1.3391 2.00000 242 -1.3205 2.00000 243 -1.2875 2.00000 244 -1.2681 2.00000 245 -1.2553 2.00000 246 -1.2525 2.00000 247 -1.1948 2.00000 248 -1.1917 2.00000 249 -1.1808 2.00000 250 -1.1282 2.00000 251 -1.1045 2.00000 252 -1.1038 2.00000 253 -1.0857 2.00000 254 -1.0616 2.00000 255 -1.0479 2.00000 256 -0.9893 2.00000 257 -0.9739 2.00000 258 -0.9412 2.00000 259 -0.9387 2.00000 260 -0.9194 2.00000 261 -0.9121 2.00000 262 -0.9001 2.00000 263 -0.8894 2.00000 264 -0.8856 2.00000 265 -0.8129 2.00000 266 -0.8106 2.00000 267 -0.7874 2.00000 268 -0.7264 2.00000 269 -0.6949 2.00000 270 -0.6620 2.00000 271 -0.6543 2.00000 272 -0.6388 2.00000 273 -0.6274 2.00000 274 -0.6146 2.00000 275 -0.5701 2.00000 276 -0.5643 2.00000 277 -0.5147 2.00000 278 -0.3926 2.00000 279 -0.3851 2.00000 280 -0.3593 2.00000 281 5.0300 0.00000 282 5.1348 0.00000 283 6.1007 0.00000 284 6.1402 0.00000 285 6.5077 0.00000 286 6.5349 0.00000 287 6.5449 0.00000 288 6.7507 0.00000 289 6.9323 0.00000 290 7.0735 0.00000 291 7.0776 0.00000 292 7.1243 0.00000 293 7.2419 0.00000 294 7.2639 0.00000 295 7.3045 0.00000 296 7.3657 0.00000 297 7.3909 0.00000 298 7.5369 0.00000 299 7.5391 0.00000 300 7.5983 0.00000 301 7.6363 0.00000 302 7.6725 0.00000 303 7.7406 0.00000 304 7.7505 0.00000 305 7.7985 0.00000 306 7.8011 0.00000 307 7.8413 0.00000 308 7.8820 0.00000 309 7.8971 0.00000 310 7.9135 0.00000 311 7.9500 0.00000 312 7.9577 0.00000 313 8.0217 0.00000 314 8.0324 0.00000 315 8.0585 0.00000 316 8.0832 0.00000 317 8.1548 0.00000 318 8.1872 0.00000 319 8.2095 0.00000 320 8.2482 0.00000 321 8.2615 0.00000 322 8.2902 0.00000 323 8.3374 0.00000 324 8.3441 0.00000 325 8.3708 0.00000 326 8.3960 0.00000 327 8.4131 0.00000 328 8.4379 0.00000 329 8.5058 0.00000 330 8.5319 0.00000 331 8.5767 0.00000 332 8.5792 0.00000 333 8.6463 0.00000 334 8.7313 0.00000 335 8.7396 0.00000 336 8.8234 0.00000 337 8.8286 0.00000 338 8.8410 0.00000 339 8.8562 0.00000 340 8.9331 0.00000 341 8.9554 0.00000 342 8.9581 0.00000 343 8.9837 0.00000 344 8.9920 0.00000 345 9.0390 0.00000 346 9.0697 0.00000 347 9.1401 0.00000 348 9.1648 0.00000 349 9.1988 0.00000 350 9.2242 0.00000 351 9.2328 0.00000 352 9.2479 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1144 2.00000 2 -28.1144 2.00000 3 -27.6140 2.00000 4 -27.6139 2.00000 5 -27.5563 2.00000 6 -27.5562 2.00000 7 -27.5496 2.00000 8 -27.5496 2.00000 9 -23.5707 2.00000 10 -23.5638 2.00000 11 -23.4987 2.00000 12 -23.4918 2.00000 13 -23.0498 2.00000 14 -23.0425 2.00000 15 -22.9904 2.00000 16 -22.9884 2.00000 17 -19.9269 2.00000 18 -19.9018 2.00000 19 -19.8549 2.00000 20 -19.8443 2.00000 21 -19.7999 2.00000 22 -19.7971 2.00000 23 -19.7568 2.00000 24 -19.7356 2.00000 25 -19.6827 2.00000 26 -19.6669 2.00000 27 -19.6546 2.00000 28 -19.6283 2.00000 29 -19.6269 2.00000 30 -19.6192 2.00000 31 -19.5827 2.00000 32 -19.5788 2.00000 33 -19.5553 2.00000 34 -19.5536 2.00000 35 -19.5376 2.00000 36 -19.4957 2.00000 37 -19.3650 2.00000 38 -19.3537 2.00000 39 -19.3268 2.00000 40 -19.3171 2.00000 41 -19.3097 2.00000 42 -19.3029 2.00000 43 -19.2495 2.00000 44 -19.2485 2.00000 45 -19.2411 2.00000 46 -19.2383 2.00000 47 -19.2044 2.00000 48 -19.1857 2.00000 49 -19.1452 2.00000 50 -19.1449 2.00000 51 -18.9076 2.00000 52 -18.8660 2.00000 53 -18.8441 2.00000 54 -18.8211 2.00000 55 -18.8079 2.00000 56 -18.7983 2.00000 57 -18.7718 2.00000 58 -18.7685 2.00000 59 -18.7437 2.00000 60 -18.7345 2.00000 61 -18.6938 2.00000 62 -18.6787 2.00000 63 -13.4820 2.00000 64 -13.4799 2.00000 65 -13.1227 2.00000 66 -13.1193 2.00000 67 -12.9042 2.00000 68 -12.9021 2.00000 69 -12.7642 2.00000 70 -12.7607 2.00000 71 -11.6354 2.00000 72 -11.6339 2.00000 73 -11.6127 2.00000 74 -11.6121 2.00000 75 -11.5769 2.00000 76 -11.5766 2.00000 77 -11.1728 2.00000 78 -11.1658 2.00000 79 -11.1505 2.00000 80 -11.1426 2.00000 81 -11.1303 2.00000 82 -11.1294 2.00000 83 -11.1214 2.00000 84 -11.1121 2.00000 85 -11.1011 2.00000 86 -11.0948 2.00000 87 -11.0780 2.00000 88 -11.0744 2.00000 89 -11.0520 2.00000 90 -11.0495 2.00000 91 -11.0475 2.00000 92 -11.0459 2.00000 93 -11.0371 2.00000 94 -11.0359 2.00000 95 -9.5900 2.00000 96 -9.4135 2.00000 97 -9.3564 2.00000 98 -9.1924 2.00000 99 -8.9462 2.00000 100 -8.7809 2.00000 101 -8.7792 2.00000 102 -8.5619 2.00000 103 -8.0518 2.00000 104 -7.9764 2.00000 105 -7.8064 2.00000 106 -7.8058 2.00000 107 -7.7266 2.00000 108 -7.7127 2.00000 109 -7.6998 2.00000 110 -7.6705 2.00000 111 -7.6104 2.00000 112 -7.5280 2.00000 113 -7.5071 2.00000 114 -7.4881 2.00000 115 -7.4797 2.00000 116 -7.4687 2.00000 117 -7.4225 2.00000 118 -7.3884 2.00000 119 -7.3619 2.00000 120 -7.3336 2.00000 121 -7.2612 2.00000 122 -7.2318 2.00000 123 -7.1873 2.00000 124 -7.1336 2.00000 125 -7.0649 2.00000 126 -7.0078 2.00000 127 -6.9408 2.00000 128 -6.9132 2.00000 129 -6.8706 2.00000 130 -6.7321 2.00000 131 -6.6718 2.00000 132 -6.6676 2.00000 133 -6.6482 2.00000 134 -6.5884 2.00000 135 -6.5729 2.00000 136 -6.5429 2.00000 137 -6.4196 2.00000 138 -6.3715 2.00000 139 -6.2758 2.00000 140 -6.2501 2.00000 141 -6.2425 2.00000 142 -6.1177 2.00000 143 -6.1166 2.00000 144 -6.1005 2.00000 145 -5.9178 2.00000 146 -5.8747 2.00000 147 -5.6989 2.00000 148 -5.6877 2.00000 149 -5.4525 2.00000 150 -5.3548 2.00000 151 -5.2826 2.00000 152 -5.2006 2.00000 153 -5.0287 2.00000 154 -4.9493 2.00000 155 -4.8738 2.00000 156 -4.7879 2.00000 157 -4.7209 2.00000 158 -4.7155 2.00000 159 -4.6966 2.00000 160 -4.6953 2.00000 161 -4.6457 2.00000 162 -4.5665 2.00000 163 -4.5428 2.00000 164 -4.4311 2.00000 165 -4.3667 2.00000 166 -4.3563 2.00000 167 -4.1640 2.00000 168 -4.1255 2.00000 169 -3.9386 2.00000 170 -3.7899 2.00000 171 -3.7795 2.00000 172 -3.7754 2.00000 173 -3.7161 2.00000 174 -3.6890 2.00000 175 -3.5912 2.00000 176 -3.5713 2.00000 177 -3.4871 2.00000 178 -3.4860 2.00000 179 -3.4303 2.00000 180 -3.4186 2.00000 181 -3.3472 2.00000 182 -3.2990 2.00000 183 -3.2501 2.00000 184 -3.2486 2.00000 185 -3.2180 2.00000 186 -3.1856 2.00000 187 -3.1841 2.00000 188 -3.1611 2.00000 189 -3.1149 2.00000 190 -3.1073 2.00000 191 -3.0654 2.00000 192 -3.0577 2.00000 193 -2.9609 2.00000 194 -2.9238 2.00000 195 -2.8840 2.00000 196 -2.8465 2.00000 197 -2.8152 2.00000 198 -2.7845 2.00000 199 -2.7798 2.00000 200 -2.7708 2.00000 201 -2.7251 2.00000 202 -2.6930 2.00000 203 -2.5554 2.00000 204 -2.5225 2.00000 205 -2.5016 2.00000 206 -2.4863 2.00000 207 -2.4856 2.00000 208 -2.4503 2.00000 209 -2.3965 2.00000 210 -2.3548 2.00000 211 -2.3449 2.00000 212 -2.2882 2.00000 213 -2.2516 2.00000 214 -2.2513 2.00000 215 -2.2443 2.00000 216 -2.2160 2.00000 217 -2.1436 2.00000 218 -2.1430 2.00000 219 -2.0033 2.00000 220 -1.9804 2.00000 221 -1.9311 2.00000 222 -1.8710 2.00000 223 -1.8460 2.00000 224 -1.8351 2.00000 225 -1.8310 2.00000 226 -1.7916 2.00000 227 -1.7318 2.00000 228 -1.6805 2.00000 229 -1.6573 2.00000 230 -1.6289 2.00000 231 -1.5922 2.00000 232 -1.5869 2.00000 233 -1.5734 2.00000 234 -1.5044 2.00000 235 -1.4445 2.00000 236 -1.4414 2.00000 237 -1.3924 2.00000 238 -1.3814 2.00000 239 -1.3644 2.00000 240 -1.3431 2.00000 241 -1.3377 2.00000 242 -1.3242 2.00000 243 -1.3173 2.00000 244 -1.2674 2.00000 245 -1.2542 2.00000 246 -1.2303 2.00000 247 -1.2140 2.00000 248 -1.1864 2.00000 249 -1.1628 2.00000 250 -1.1467 2.00000 251 -1.1078 2.00000 252 -1.0744 2.00000 253 -1.0623 2.00000 254 -1.0481 2.00000 255 -1.0263 2.00000 256 -0.9975 2.00000 257 -0.9808 2.00000 258 -0.9673 2.00000 259 -0.9621 2.00000 260 -0.9315 2.00000 261 -0.9185 2.00000 262 -0.8973 2.00000 263 -0.8861 2.00000 264 -0.8626 2.00000 265 -0.8198 2.00000 266 -0.7926 2.00000 267 -0.7824 2.00000 268 -0.7286 2.00000 269 -0.6896 2.00000 270 -0.6868 2.00000 271 -0.6551 2.00000 272 -0.6337 2.00000 273 -0.6288 2.00000 274 -0.6104 2.00000 275 -0.5745 2.00000 276 -0.5605 2.00000 277 -0.5021 2.00000 278 -0.4420 2.00000 279 -0.3804 2.00000 280 -0.3269 2.00000 281 5.2411 0.00000 282 5.3538 0.00000 283 5.3885 0.00000 284 6.0220 0.00000 285 6.4740 0.00000 286 6.6208 0.00000 287 6.8247 0.00000 288 6.8280 0.00000 289 7.0065 0.00000 290 7.0971 0.00000 291 7.1222 0.00000 292 7.1494 0.00000 293 7.1704 0.00000 294 7.3522 0.00000 295 7.3526 0.00000 296 7.3699 0.00000 297 7.3898 0.00000 298 7.4481 0.00000 299 7.5775 0.00000 300 7.5812 0.00000 301 7.6362 0.00000 302 7.6742 0.00000 303 7.7005 0.00000 304 7.7160 0.00000 305 7.7768 0.00000 306 7.8045 0.00000 307 7.8346 0.00000 308 7.8485 0.00000 309 7.8879 0.00000 310 7.8910 0.00000 311 7.9368 0.00000 312 7.9562 0.00000 313 8.0286 0.00000 314 8.0290 0.00000 315 8.1028 0.00000 316 8.1049 0.00000 317 8.1699 0.00000 318 8.1834 0.00000 319 8.2020 0.00000 320 8.2109 0.00000 321 8.2274 0.00000 322 8.2619 0.00000 323 8.3790 0.00000 324 8.3939 0.00000 325 8.3953 0.00000 326 8.4225 0.00000 327 8.4602 0.00000 328 8.4857 0.00000 329 8.5076 0.00000 330 8.5313 0.00000 331 8.5677 0.00000 332 8.6182 0.00000 333 8.6990 0.00000 334 8.7415 0.00000 335 8.7543 0.00000 336 8.7551 0.00000 337 8.7826 0.00000 338 8.8048 0.00000 339 8.8120 0.00000 340 8.8357 0.00000 341 8.8439 0.00000 342 8.9143 0.00000 343 8.9433 0.00000 344 9.0076 0.00000 345 9.0431 0.00000 346 9.0522 0.00000 347 9.0576 0.00000 348 9.1023 0.00000 349 9.1303 0.00000 350 9.1931 0.00000 351 9.2981 0.00000 352 9.3089 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1144 2.00000 2 -28.1144 2.00000 3 -27.6140 2.00000 4 -27.6139 2.00000 5 -27.5563 2.00000 6 -27.5561 2.00000 7 -27.5496 2.00000 8 -27.5496 2.00000 9 -23.5720 2.00000 10 -23.5621 2.00000 11 -23.4969 2.00000 12 -23.4934 2.00000 13 -23.0488 2.00000 14 -23.0438 2.00000 15 -22.9916 2.00000 16 -22.9872 2.00000 17 -19.9297 2.00000 18 -19.9092 2.00000 19 -19.8539 2.00000 20 -19.8481 2.00000 21 -19.7975 2.00000 22 -19.7961 2.00000 23 -19.7628 2.00000 24 -19.7145 2.00000 25 -19.6819 2.00000 26 -19.6778 2.00000 27 -19.6362 2.00000 28 -19.6329 2.00000 29 -19.6286 2.00000 30 -19.6205 2.00000 31 -19.5806 2.00000 32 -19.5772 2.00000 33 -19.5608 2.00000 34 -19.5530 2.00000 35 -19.5467 2.00000 36 -19.4845 2.00000 37 -19.3671 2.00000 38 -19.3514 2.00000 39 -19.3265 2.00000 40 -19.3124 2.00000 41 -19.3095 2.00000 42 -19.3059 2.00000 43 -19.2569 2.00000 44 -19.2470 2.00000 45 -19.2411 2.00000 46 -19.2170 2.00000 47 -19.1986 2.00000 48 -19.1915 2.00000 49 -19.1610 2.00000 50 -19.1440 2.00000 51 -18.9079 2.00000 52 -18.8657 2.00000 53 -18.8453 2.00000 54 -18.8221 2.00000 55 -18.8089 2.00000 56 -18.7996 2.00000 57 -18.7740 2.00000 58 -18.7697 2.00000 59 -18.7422 2.00000 60 -18.7342 2.00000 61 -18.6930 2.00000 62 -18.6786 2.00000 63 -13.4860 2.00000 64 -13.4858 2.00000 65 -13.1140 2.00000 66 -13.1106 2.00000 67 -12.9061 2.00000 68 -12.9027 2.00000 69 -12.7644 2.00000 70 -12.7601 2.00000 71 -11.6352 2.00000 72 -11.6349 2.00000 73 -11.6136 2.00000 74 -11.6118 2.00000 75 -11.5781 2.00000 76 -11.5775 2.00000 77 -11.1741 2.00000 78 -11.1665 2.00000 79 -11.1506 2.00000 80 -11.1436 2.00000 81 -11.1298 2.00000 82 -11.1289 2.00000 83 -11.1224 2.00000 84 -11.1120 2.00000 85 -11.1004 2.00000 86 -11.0952 2.00000 87 -11.0779 2.00000 88 -11.0751 2.00000 89 -11.0503 2.00000 90 -11.0499 2.00000 91 -11.0484 2.00000 92 -11.0464 2.00000 93 -11.0374 2.00000 94 -11.0362 2.00000 95 -9.5712 2.00000 96 -9.3777 2.00000 97 -9.3330 2.00000 98 -9.1546 2.00000 99 -9.0005 2.00000 100 -8.8000 2.00000 101 -8.7930 2.00000 102 -8.6487 2.00000 103 -8.0259 2.00000 104 -7.9838 2.00000 105 -7.8178 2.00000 106 -7.7683 2.00000 107 -7.7557 2.00000 108 -7.7488 2.00000 109 -7.6965 2.00000 110 -7.6894 2.00000 111 -7.5735 2.00000 112 -7.5564 2.00000 113 -7.5181 2.00000 114 -7.5179 2.00000 115 -7.4741 2.00000 116 -7.4420 2.00000 117 -7.4303 2.00000 118 -7.3853 2.00000 119 -7.3458 2.00000 120 -7.3005 2.00000 121 -7.2875 2.00000 122 -7.2620 2.00000 123 -7.1283 2.00000 124 -7.1277 2.00000 125 -7.0528 2.00000 126 -6.9666 2.00000 127 -6.9558 2.00000 128 -6.9497 2.00000 129 -6.7791 2.00000 130 -6.7450 2.00000 131 -6.6830 2.00000 132 -6.6593 2.00000 133 -6.6473 2.00000 134 -6.6008 2.00000 135 -6.5949 2.00000 136 -6.5041 2.00000 137 -6.4532 2.00000 138 -6.3295 2.00000 139 -6.2724 2.00000 140 -6.2583 2.00000 141 -6.2389 2.00000 142 -6.1623 2.00000 143 -6.1422 2.00000 144 -6.0756 2.00000 145 -5.9056 2.00000 146 -5.8885 2.00000 147 -5.7235 2.00000 148 -5.6674 2.00000 149 -5.4343 2.00000 150 -5.3674 2.00000 151 -5.2022 2.00000 152 -5.1936 2.00000 153 -5.0490 2.00000 154 -4.9639 2.00000 155 -4.9306 2.00000 156 -4.7947 2.00000 157 -4.7722 2.00000 158 -4.7685 2.00000 159 -4.6692 2.00000 160 -4.6536 2.00000 161 -4.6089 2.00000 162 -4.5840 2.00000 163 -4.5230 2.00000 164 -4.4292 2.00000 165 -4.3305 2.00000 166 -4.2880 2.00000 167 -4.2356 2.00000 168 -4.2035 2.00000 169 -3.8914 2.00000 170 -3.8682 2.00000 171 -3.8114 2.00000 172 -3.7726 2.00000 173 -3.6783 2.00000 174 -3.6726 2.00000 175 -3.6045 2.00000 176 -3.5573 2.00000 177 -3.4164 2.00000 178 -3.3758 2.00000 179 -3.3396 2.00000 180 -3.3252 2.00000 181 -3.2870 2.00000 182 -3.2756 2.00000 183 -3.2617 2.00000 184 -3.2312 2.00000 185 -3.2107 2.00000 186 -3.1936 2.00000 187 -3.1754 2.00000 188 -3.1704 2.00000 189 -3.1542 2.00000 190 -3.1434 2.00000 191 -3.0639 2.00000 192 -3.0569 2.00000 193 -3.0227 2.00000 194 -3.0135 2.00000 195 -2.8879 2.00000 196 -2.8578 2.00000 197 -2.8488 2.00000 198 -2.8395 2.00000 199 -2.8225 2.00000 200 -2.7670 2.00000 201 -2.7255 2.00000 202 -2.6848 2.00000 203 -2.5716 2.00000 204 -2.5686 2.00000 205 -2.5668 2.00000 206 -2.5542 2.00000 207 -2.4862 2.00000 208 -2.4857 2.00000 209 -2.3670 2.00000 210 -2.3411 2.00000 211 -2.2820 2.00000 212 -2.2767 2.00000 213 -2.2759 2.00000 214 -2.2426 2.00000 215 -2.2232 2.00000 216 -2.2154 2.00000 217 -2.1824 2.00000 218 -2.0959 2.00000 219 -1.9945 2.00000 220 -1.9499 2.00000 221 -1.8711 2.00000 222 -1.8696 2.00000 223 -1.8224 2.00000 224 -1.7999 2.00000 225 -1.7982 2.00000 226 -1.7548 2.00000 227 -1.7533 2.00000 228 -1.6934 2.00000 229 -1.6347 2.00000 230 -1.6176 2.00000 231 -1.5974 2.00000 232 -1.5834 2.00000 233 -1.5655 2.00000 234 -1.5369 2.00000 235 -1.4512 2.00000 236 -1.4495 2.00000 237 -1.4309 2.00000 238 -1.3725 2.00000 239 -1.3697 2.00000 240 -1.3341 2.00000 241 -1.3176 2.00000 242 -1.3072 2.00000 243 -1.2782 2.00000 244 -1.2780 2.00000 245 -1.2683 2.00000 246 -1.2332 2.00000 247 -1.2265 2.00000 248 -1.2062 2.00000 249 -1.1471 2.00000 250 -1.1298 2.00000 251 -1.0984 2.00000 252 -1.0780 2.00000 253 -1.0673 2.00000 254 -1.0624 2.00000 255 -1.0418 2.00000 256 -1.0080 2.00000 257 -0.9963 2.00000 258 -0.9823 2.00000 259 -0.9769 2.00000 260 -0.9725 2.00000 261 -0.9024 2.00000 262 -0.8970 2.00000 263 -0.8966 2.00000 264 -0.8940 2.00000 265 -0.8322 2.00000 266 -0.8307 2.00000 267 -0.7874 2.00000 268 -0.7320 2.00000 269 -0.7248 2.00000 270 -0.6648 2.00000 271 -0.6628 2.00000 272 -0.6378 2.00000 273 -0.6175 2.00000 274 -0.6109 2.00000 275 -0.5762 2.00000 276 -0.5530 2.00000 277 -0.4713 2.00000 278 -0.4627 2.00000 279 -0.3766 2.00000 280 -0.3297 2.00000 281 5.1963 0.00000 282 5.4518 0.00000 283 6.1924 0.00000 284 6.2307 0.00000 285 6.3117 0.00000 286 6.3326 0.00000 287 6.6791 0.00000 288 6.6893 0.00000 289 6.8064 0.00000 290 6.8262 0.00000 291 7.0303 0.00000 292 7.0894 0.00000 293 7.1587 0.00000 294 7.1842 0.00000 295 7.1890 0.00000 296 7.2813 0.00000 297 7.2932 0.00000 298 7.3993 0.00000 299 7.5228 0.00000 300 7.5990 0.00000 301 7.6230 0.00000 302 7.6408 0.00000 303 7.6849 0.00000 304 7.7321 0.00000 305 7.7743 0.00000 306 7.8669 0.00000 307 7.8955 0.00000 308 7.9178 0.00000 309 7.9299 0.00000 310 7.9765 0.00000 311 8.0016 0.00000 312 8.0532 0.00000 313 8.0559 0.00000 314 8.0787 0.00000 315 8.1012 0.00000 316 8.1088 0.00000 317 8.1816 0.00000 318 8.1831 0.00000 319 8.2330 0.00000 320 8.2524 0.00000 321 8.2583 0.00000 322 8.2875 0.00000 323 8.3185 0.00000 324 8.3542 0.00000 325 8.4610 0.00000 326 8.4706 0.00000 327 8.5413 0.00000 328 8.5636 0.00000 329 8.5674 0.00000 330 8.5995 0.00000 331 8.6402 0.00000 332 8.6787 0.00000 333 8.7162 0.00000 334 8.7248 0.00000 335 8.7396 0.00000 336 8.7424 0.00000 337 8.8342 0.00000 338 8.8841 0.00000 339 8.9154 0.00000 340 8.9505 0.00000 341 8.9773 0.00000 342 8.9965 0.00000 343 9.0004 0.00000 344 9.0211 0.00000 345 9.0332 0.00000 346 9.1186 0.00000 347 9.1375 0.00000 348 9.1627 0.00000 349 9.1631 0.00000 350 9.1902 0.00000 351 9.2179 0.00000 352 9.2707 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1144 2.00000 2 -28.1144 2.00000 3 -27.6140 2.00000 4 -27.6140 2.00000 5 -27.5562 2.00000 6 -27.5562 2.00000 7 -27.5496 2.00000 8 -27.5496 2.00000 9 -23.5713 2.00000 10 -23.5629 2.00000 11 -23.4979 2.00000 12 -23.4926 2.00000 13 -23.0494 2.00000 14 -23.0432 2.00000 15 -22.9911 2.00000 16 -22.9879 2.00000 17 -19.9248 2.00000 18 -19.9152 2.00000 19 -19.8519 2.00000 20 -19.8478 2.00000 21 -19.7988 2.00000 22 -19.7986 2.00000 23 -19.7563 2.00000 24 -19.7252 2.00000 25 -19.6801 2.00000 26 -19.6726 2.00000 27 -19.6339 2.00000 28 -19.6323 2.00000 29 -19.6265 2.00000 30 -19.6244 2.00000 31 -19.5902 2.00000 32 -19.5758 2.00000 33 -19.5557 2.00000 34 -19.5536 2.00000 35 -19.5471 2.00000 36 -19.4844 2.00000 37 -19.3658 2.00000 38 -19.3522 2.00000 39 -19.3264 2.00000 40 -19.3114 2.00000 41 -19.3109 2.00000 42 -19.3055 2.00000 43 -19.2520 2.00000 44 -19.2477 2.00000 45 -19.2454 2.00000 46 -19.2217 2.00000 47 -19.2006 2.00000 48 -19.1853 2.00000 49 -19.1576 2.00000 50 -19.1478 2.00000 51 -18.9085 2.00000 52 -18.8656 2.00000 53 -18.8454 2.00000 54 -18.8225 2.00000 55 -18.8092 2.00000 56 -18.7990 2.00000 57 -18.7730 2.00000 58 -18.7702 2.00000 59 -18.7429 2.00000 60 -18.7342 2.00000 61 -18.6932 2.00000 62 -18.6786 2.00000 63 -13.4865 2.00000 64 -13.4854 2.00000 65 -13.1139 2.00000 66 -13.1105 2.00000 67 -12.9047 2.00000 68 -12.9042 2.00000 69 -12.7622 2.00000 70 -12.7621 2.00000 71 -11.6355 2.00000 72 -11.6350 2.00000 73 -11.6131 2.00000 74 -11.6123 2.00000 75 -11.5779 2.00000 76 -11.5777 2.00000 77 -11.1710 2.00000 78 -11.1709 2.00000 79 -11.1478 2.00000 80 -11.1474 2.00000 81 -11.1264 2.00000 82 -11.1256 2.00000 83 -11.1215 2.00000 84 -11.1203 2.00000 85 -11.0964 2.00000 86 -11.0963 2.00000 87 -11.0769 2.00000 88 -11.0767 2.00000 89 -11.0497 2.00000 90 -11.0495 2.00000 91 -11.0482 2.00000 92 -11.0481 2.00000 93 -11.0367 2.00000 94 -11.0365 2.00000 95 -9.5703 2.00000 96 -9.3785 2.00000 97 -9.3340 2.00000 98 -9.1550 2.00000 99 -8.9917 2.00000 100 -8.8101 2.00000 101 -8.7940 2.00000 102 -8.6455 2.00000 103 -8.0064 2.00000 104 -7.9987 2.00000 105 -7.8115 2.00000 106 -7.7836 2.00000 107 -7.7607 2.00000 108 -7.7310 2.00000 109 -7.6887 2.00000 110 -7.6478 2.00000 111 -7.6392 2.00000 112 -7.5727 2.00000 113 -7.5236 2.00000 114 -7.5222 2.00000 115 -7.4649 2.00000 116 -7.4241 2.00000 117 -7.4202 2.00000 118 -7.3932 2.00000 119 -7.3426 2.00000 120 -7.3222 2.00000 121 -7.2700 2.00000 122 -7.2470 2.00000 123 -7.1380 2.00000 124 -7.1222 2.00000 125 -7.0743 2.00000 126 -6.9475 2.00000 127 -6.9401 2.00000 128 -6.9309 2.00000 129 -6.8241 2.00000 130 -6.7491 2.00000 131 -6.7067 2.00000 132 -6.6721 2.00000 133 -6.6411 2.00000 134 -6.5836 2.00000 135 -6.5801 2.00000 136 -6.5126 2.00000 137 -6.4335 2.00000 138 -6.3025 2.00000 139 -6.2971 2.00000 140 -6.2539 2.00000 141 -6.2439 2.00000 142 -6.1581 2.00000 143 -6.1541 2.00000 144 -6.0752 2.00000 145 -5.9061 2.00000 146 -5.8884 2.00000 147 -5.7046 2.00000 148 -5.6877 2.00000 149 -5.4043 2.00000 150 -5.3773 2.00000 151 -5.2261 2.00000 152 -5.2008 2.00000 153 -5.0219 2.00000 154 -5.0119 2.00000 155 -4.8608 2.00000 156 -4.8229 2.00000 157 -4.7618 2.00000 158 -4.7205 2.00000 159 -4.7176 2.00000 160 -4.6698 2.00000 161 -4.6061 2.00000 162 -4.5797 2.00000 163 -4.4904 2.00000 164 -4.4766 2.00000 165 -4.3301 2.00000 166 -4.2938 2.00000 167 -4.2441 2.00000 168 -4.1963 2.00000 169 -3.9010 2.00000 170 -3.8649 2.00000 171 -3.8155 2.00000 172 -3.7639 2.00000 173 -3.6764 2.00000 174 -3.6713 2.00000 175 -3.5969 2.00000 176 -3.5488 2.00000 177 -3.4049 2.00000 178 -3.4012 2.00000 179 -3.3346 2.00000 180 -3.3324 2.00000 181 -3.3065 2.00000 182 -3.2797 2.00000 183 -3.2572 2.00000 184 -3.2335 2.00000 185 -3.2302 2.00000 186 -3.1832 2.00000 187 -3.1702 2.00000 188 -3.1518 2.00000 189 -3.1275 2.00000 190 -3.1269 2.00000 191 -3.0842 2.00000 192 -3.0348 2.00000 193 -3.0311 2.00000 194 -3.0140 2.00000 195 -2.8876 2.00000 196 -2.8478 2.00000 197 -2.8298 2.00000 198 -2.8280 2.00000 199 -2.8002 2.00000 200 -2.7891 2.00000 201 -2.7311 2.00000 202 -2.7272 2.00000 203 -2.5785 2.00000 204 -2.5750 2.00000 205 -2.5629 2.00000 206 -2.5563 2.00000 207 -2.4865 2.00000 208 -2.4830 2.00000 209 -2.3426 2.00000 210 -2.3107 2.00000 211 -2.3031 2.00000 212 -2.2951 2.00000 213 -2.2650 2.00000 214 -2.2345 2.00000 215 -2.2311 2.00000 216 -2.2307 2.00000 217 -2.1784 2.00000 218 -2.1138 2.00000 219 -2.0026 2.00000 220 -1.9490 2.00000 221 -1.8774 2.00000 222 -1.8530 2.00000 223 -1.8379 2.00000 224 -1.8121 2.00000 225 -1.7895 2.00000 226 -1.7551 2.00000 227 -1.7419 2.00000 228 -1.7117 2.00000 229 -1.6369 2.00000 230 -1.6295 2.00000 231 -1.5945 2.00000 232 -1.5803 2.00000 233 -1.5367 2.00000 234 -1.5276 2.00000 235 -1.4685 2.00000 236 -1.4384 2.00000 237 -1.4227 2.00000 238 -1.3830 2.00000 239 -1.3591 2.00000 240 -1.3396 2.00000 241 -1.3350 2.00000 242 -1.2927 2.00000 243 -1.2770 2.00000 244 -1.2743 2.00000 245 -1.2664 2.00000 246 -1.2435 2.00000 247 -1.2143 2.00000 248 -1.1918 2.00000 249 -1.1885 2.00000 250 -1.1156 2.00000 251 -1.1068 2.00000 252 -1.1001 2.00000 253 -1.0532 2.00000 254 -1.0513 2.00000 255 -1.0442 2.00000 256 -1.0195 2.00000 257 -1.0005 2.00000 258 -0.9708 2.00000 259 -0.9659 2.00000 260 -0.9488 2.00000 261 -0.9203 2.00000 262 -0.9117 2.00000 263 -0.8985 2.00000 264 -0.8929 2.00000 265 -0.8146 2.00000 266 -0.8110 2.00000 267 -0.7862 2.00000 268 -0.7273 2.00000 269 -0.7200 2.00000 270 -0.6676 2.00000 271 -0.6623 2.00000 272 -0.6417 2.00000 273 -0.6313 2.00000 274 -0.6170 2.00000 275 -0.5711 2.00000 276 -0.5639 2.00000 277 -0.5195 2.00000 278 -0.3907 2.00000 279 -0.3811 2.00000 280 -0.3582 2.00000 281 5.3925 0.00000 282 5.6477 0.00000 283 5.7461 0.00000 284 5.8892 0.00000 285 6.4161 0.00000 286 6.4458 0.00000 287 6.5824 0.00000 288 6.6412 0.00000 289 6.8570 0.00000 290 6.9080 0.00000 291 7.0539 0.00000 292 7.1293 0.00000 293 7.1828 0.00000 294 7.2094 0.00000 295 7.2403 0.00000 296 7.3746 0.00000 297 7.4087 0.00000 298 7.4648 0.00000 299 7.4999 0.00000 300 7.5745 0.00000 301 7.5967 0.00000 302 7.6524 0.00000 303 7.7036 0.00000 304 7.7618 0.00000 305 7.8311 0.00000 306 7.8449 0.00000 307 7.8618 0.00000 308 7.8752 0.00000 309 7.9349 0.00000 310 7.9396 0.00000 311 7.9580 0.00000 312 7.9619 0.00000 313 8.0526 0.00000 314 8.0727 0.00000 315 8.0966 0.00000 316 8.1056 0.00000 317 8.1315 0.00000 318 8.1382 0.00000 319 8.2423 0.00000 320 8.2713 0.00000 321 8.3268 0.00000 322 8.3386 0.00000 323 8.3725 0.00000 324 8.3760 0.00000 325 8.3962 0.00000 326 8.4642 0.00000 327 8.5004 0.00000 328 8.5238 0.00000 329 8.5776 0.00000 330 8.5885 0.00000 331 8.6111 0.00000 332 8.6237 0.00000 333 8.6749 0.00000 334 8.7207 0.00000 335 8.7323 0.00000 336 8.7560 0.00000 337 8.8274 0.00000 338 8.8453 0.00000 339 8.9208 0.00000 340 8.9396 0.00000 341 8.9588 0.00000 342 9.0015 0.00000 343 9.0128 0.00000 344 9.0274 0.00000 345 9.0727 0.00000 346 9.1023 0.00000 347 9.1213 0.00000 348 9.1320 0.00000 349 9.2165 0.00000 350 9.2223 0.00000 351 9.2293 0.00000 352 9.2846 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1144 2.00000 2 -28.1144 2.00000 3 -27.6140 2.00000 4 -27.6139 2.00000 5 -27.5563 2.00000 6 -27.5561 2.00000 7 -27.5496 2.00000 8 -27.5496 2.00000 9 -23.5705 2.00000 10 -23.5636 2.00000 11 -23.4987 2.00000 12 -23.4918 2.00000 13 -23.0499 2.00000 14 -23.0426 2.00000 15 -22.9906 2.00000 16 -22.9885 2.00000 17 -19.9313 2.00000 18 -19.9065 2.00000 19 -19.8524 2.00000 20 -19.8476 2.00000 21 -19.8038 2.00000 22 -19.7955 2.00000 23 -19.7504 2.00000 24 -19.7335 2.00000 25 -19.6816 2.00000 26 -19.6648 2.00000 27 -19.6399 2.00000 28 -19.6338 2.00000 29 -19.6267 2.00000 30 -19.6245 2.00000 31 -19.5864 2.00000 32 -19.5744 2.00000 33 -19.5547 2.00000 34 -19.5534 2.00000 35 -19.5509 2.00000 36 -19.4841 2.00000 37 -19.3633 2.00000 38 -19.3531 2.00000 39 -19.3266 2.00000 40 -19.3168 2.00000 41 -19.3079 2.00000 42 -19.3032 2.00000 43 -19.2512 2.00000 44 -19.2468 2.00000 45 -19.2436 2.00000 46 -19.2296 2.00000 47 -19.2014 2.00000 48 -19.1787 2.00000 49 -19.1558 2.00000 50 -19.1515 2.00000 51 -18.9079 2.00000 52 -18.8666 2.00000 53 -18.8455 2.00000 54 -18.8230 2.00000 55 -18.8093 2.00000 56 -18.7983 2.00000 57 -18.7720 2.00000 58 -18.7705 2.00000 59 -18.7434 2.00000 60 -18.7341 2.00000 61 -18.6935 2.00000 62 -18.6786 2.00000 63 -13.4872 2.00000 64 -13.4847 2.00000 65 -13.1139 2.00000 66 -13.1104 2.00000 67 -12.9056 2.00000 68 -12.9031 2.00000 69 -12.7644 2.00000 70 -12.7599 2.00000 71 -11.6358 2.00000 72 -11.6350 2.00000 73 -11.6144 2.00000 74 -11.6110 2.00000 75 -11.5780 2.00000 76 -11.5776 2.00000 77 -11.1738 2.00000 78 -11.1668 2.00000 79 -11.1510 2.00000 80 -11.1431 2.00000 81 -11.1298 2.00000 82 -11.1292 2.00000 83 -11.1217 2.00000 84 -11.1135 2.00000 85 -11.1013 2.00000 86 -11.0948 2.00000 87 -11.0781 2.00000 88 -11.0747 2.00000 89 -11.0507 2.00000 90 -11.0507 2.00000 91 -11.0481 2.00000 92 -11.0460 2.00000 93 -11.0373 2.00000 94 -11.0358 2.00000 95 -9.5663 2.00000 96 -9.3829 2.00000 97 -9.3340 2.00000 98 -9.1561 2.00000 99 -8.9848 2.00000 100 -8.8118 2.00000 101 -8.8025 2.00000 102 -8.6409 2.00000 103 -8.0202 2.00000 104 -7.9643 2.00000 105 -7.8137 2.00000 106 -7.8131 2.00000 107 -7.7572 2.00000 108 -7.7227 2.00000 109 -7.6885 2.00000 110 -7.6799 2.00000 111 -7.5985 2.00000 112 -7.5619 2.00000 113 -7.5354 2.00000 114 -7.4943 2.00000 115 -7.4669 2.00000 116 -7.4479 2.00000 117 -7.4239 2.00000 118 -7.4046 2.00000 119 -7.3598 2.00000 120 -7.3129 2.00000 121 -7.2833 2.00000 122 -7.2120 2.00000 123 -7.1567 2.00000 124 -7.1302 2.00000 125 -7.0464 2.00000 126 -6.9438 2.00000 127 -6.9415 2.00000 128 -6.9265 2.00000 129 -6.8407 2.00000 130 -6.7544 2.00000 131 -6.7045 2.00000 132 -6.6774 2.00000 133 -6.6579 2.00000 134 -6.5918 2.00000 135 -6.5583 2.00000 136 -6.5072 2.00000 137 -6.4243 2.00000 138 -6.3059 2.00000 139 -6.2891 2.00000 140 -6.2551 2.00000 141 -6.2435 2.00000 142 -6.1830 2.00000 143 -6.1350 2.00000 144 -6.0737 2.00000 145 -5.9231 2.00000 146 -5.8650 2.00000 147 -5.7144 2.00000 148 -5.6922 2.00000 149 -5.4160 2.00000 150 -5.3255 2.00000 151 -5.2610 2.00000 152 -5.1965 2.00000 153 -5.0498 2.00000 154 -4.9982 2.00000 155 -4.8971 2.00000 156 -4.7772 2.00000 157 -4.7359 2.00000 158 -4.7190 2.00000 159 -4.7040 2.00000 160 -4.6884 2.00000 161 -4.6116 2.00000 162 -4.5749 2.00000 163 -4.5408 2.00000 164 -4.4564 2.00000 165 -4.3216 2.00000 166 -4.3036 2.00000 167 -4.2445 2.00000 168 -4.1992 2.00000 169 -3.9039 2.00000 170 -3.8597 2.00000 171 -3.8225 2.00000 172 -3.7600 2.00000 173 -3.6853 2.00000 174 -3.6735 2.00000 175 -3.5516 2.00000 176 -3.5442 2.00000 177 -3.4273 2.00000 178 -3.4039 2.00000 179 -3.3368 2.00000 180 -3.3113 2.00000 181 -3.3036 2.00000 182 -3.2943 2.00000 183 -3.2733 2.00000 184 -3.2343 2.00000 185 -3.2146 2.00000 186 -3.1809 2.00000 187 -3.1523 2.00000 188 -3.1403 2.00000 189 -3.1273 2.00000 190 -3.1226 2.00000 191 -3.0770 2.00000 192 -3.0695 2.00000 193 -3.0581 2.00000 194 -3.0105 2.00000 195 -2.8873 2.00000 196 -2.8809 2.00000 197 -2.8287 2.00000 198 -2.7890 2.00000 199 -2.7856 2.00000 200 -2.7713 2.00000 201 -2.7341 2.00000 202 -2.7279 2.00000 203 -2.5923 2.00000 204 -2.5774 2.00000 205 -2.5612 2.00000 206 -2.5511 2.00000 207 -2.4756 2.00000 208 -2.4752 2.00000 209 -2.3870 2.00000 210 -2.3054 2.00000 211 -2.3022 2.00000 212 -2.2705 2.00000 213 -2.2602 2.00000 214 -2.2524 2.00000 215 -2.2446 2.00000 216 -2.2101 2.00000 217 -2.1606 2.00000 218 -2.1306 2.00000 219 -2.0107 2.00000 220 -1.9478 2.00000 221 -1.8810 2.00000 222 -1.8522 2.00000 223 -1.8418 2.00000 224 -1.8344 2.00000 225 -1.7826 2.00000 226 -1.7542 2.00000 227 -1.7349 2.00000 228 -1.7299 2.00000 229 -1.6323 2.00000 230 -1.6086 2.00000 231 -1.5959 2.00000 232 -1.5913 2.00000 233 -1.5421 2.00000 234 -1.5083 2.00000 235 -1.4450 2.00000 236 -1.4375 2.00000 237 -1.4204 2.00000 238 -1.3848 2.00000 239 -1.3828 2.00000 240 -1.3373 2.00000 241 -1.3283 2.00000 242 -1.3261 2.00000 243 -1.3205 2.00000 244 -1.2955 2.00000 245 -1.2500 2.00000 246 -1.2444 2.00000 247 -1.2239 2.00000 248 -1.1731 2.00000 249 -1.1538 2.00000 250 -1.1342 2.00000 251 -1.0849 2.00000 252 -1.0741 2.00000 253 -1.0738 2.00000 254 -1.0520 2.00000 255 -1.0174 2.00000 256 -0.9984 2.00000 257 -0.9858 2.00000 258 -0.9705 2.00000 259 -0.9669 2.00000 260 -0.9503 2.00000 261 -0.9486 2.00000 262 -0.9244 2.00000 263 -0.9078 2.00000 264 -0.8967 2.00000 265 -0.8209 2.00000 266 -0.7877 2.00000 267 -0.7840 2.00000 268 -0.7264 2.00000 269 -0.7071 2.00000 270 -0.6890 2.00000 271 -0.6637 2.00000 272 -0.6401 2.00000 273 -0.6355 2.00000 274 -0.6151 2.00000 275 -0.5787 2.00000 276 -0.5569 2.00000 277 -0.5117 2.00000 278 -0.4418 2.00000 279 -0.3703 2.00000 280 -0.3280 2.00000 281 5.4971 0.00000 282 5.6829 0.00000 283 5.8873 0.00000 284 5.8895 0.00000 285 6.1298 0.00000 286 6.1901 0.00000 287 6.3892 0.00000 288 6.7781 0.00000 289 6.9459 0.00000 290 6.9526 0.00000 291 7.1482 0.00000 292 7.1830 0.00000 293 7.2012 0.00000 294 7.2073 0.00000 295 7.3277 0.00000 296 7.3454 0.00000 297 7.4184 0.00000 298 7.4503 0.00000 299 7.5698 0.00000 300 7.5916 0.00000 301 7.6503 0.00000 302 7.6662 0.00000 303 7.7065 0.00000 304 7.7438 0.00000 305 7.7756 0.00000 306 7.8123 0.00000 307 7.8654 0.00000 308 7.8759 0.00000 309 7.8947 0.00000 310 7.9399 0.00000 311 7.9634 0.00000 312 8.0111 0.00000 313 8.0283 0.00000 314 8.0784 0.00000 315 8.1072 0.00000 316 8.1258 0.00000 317 8.1325 0.00000 318 8.1776 0.00000 319 8.1927 0.00000 320 8.2592 0.00000 321 8.2701 0.00000 322 8.3018 0.00000 323 8.3122 0.00000 324 8.3910 0.00000 325 8.4013 0.00000 326 8.4264 0.00000 327 8.5026 0.00000 328 8.5133 0.00000 329 8.5562 0.00000 330 8.6614 0.00000 331 8.6758 0.00000 332 8.6779 0.00000 333 8.7032 0.00000 334 8.7326 0.00000 335 8.7394 0.00000 336 8.8057 0.00000 337 8.8279 0.00000 338 8.8484 0.00000 339 8.8701 0.00000 340 8.9398 0.00000 341 8.9524 0.00000 342 8.9726 0.00000 343 8.9776 0.00000 344 9.0457 0.00000 345 9.0545 0.00000 346 9.0875 0.00000 347 9.1234 0.00000 348 9.1793 0.00000 349 9.2216 0.00000 350 9.2236 0.00000 351 9.2407 0.00000 352 9.2530 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.123 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.123 -2.142 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.760 0.000 -0.000 -16.513 0.000 -0.000 -0.001 -0.002 0.000 -16.761 0.001 0.000 -16.514 0.001 -0.002 -0.002 -0.000 0.001 -16.762 -0.000 0.001 -16.515 -0.000 -0.000 -16.513 0.000 -0.000 -16.262 0.000 -0.000 -0.001 -0.001 0.000 -16.514 0.001 0.000 -16.264 0.001 -0.001 -0.002 -0.000 0.001 -16.515 -0.000 0.001 -16.265 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.020 -0.029 0.000 0.020 0.030 0.000 0.000 -0.000 -0.001 0.001 -0.007 0.216 0.000 0.092 0.033 0.000 -0.079 -0.017 0.000 0.000 0.003 0.000 -0.001 0.000 0.000 3.326 0.000 0.000 -1.299 0.000 0.000 0.032 0.015 0.000 0.000 0.000 -0.020 0.092 0.000 3.311 0.028 0.000 -1.300 -0.018 0.000 0.000 0.035 -0.016 -0.010 -0.029 0.033 0.000 0.028 3.177 0.000 -0.018 -1.178 0.000 0.000 -0.023 -0.013 -0.000 0.000 0.000 -1.299 0.000 0.000 1.284 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 0.020 -0.079 0.000 -1.300 -0.018 0.000 1.300 0.008 0.000 0.000 -0.028 0.016 0.009 0.030 -0.017 0.000 -0.018 -1.178 0.000 0.008 1.189 0.000 0.000 0.018 0.012 0.003 0.000 0.000 0.032 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 -0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.016 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.010 -0.000 0.000 0.009 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985441 Edisp (eV): -12.58349 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.30644 1156.30644 1156.30644 Ewald -5220.28356 -8176.73714 -7476.49259 0.00000 0.00000 438.02770 Hartree 5996.93087 3911.69085 4283.75650 -0.00002 -0.00004 297.88587 E(xc) -2509.80245 -2513.73530 -2511.99095 0.00014 0.00002 1.20875 Local -9061.05926 -4199.83739 -5129.82597 0.00176 0.00006 -709.33555 n-local -688.20911 -695.86562 -691.22352 -0.01484 0.00069 -0.97800 augment 157.47520 168.65510 158.18056 -0.00124 0.00010 -1.11039 Kinetic 10182.46170 10363.93456 10224.81670 0.06217 -0.00037 -25.89174 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.86699 -14.45246 -13.70288 -0.00000 0.00000 0.39816 ------------------------------------------------------------------------------------- Total -0.04716 -0.04096 -0.17572 0.00000 0.00000 0.20480 in kB -0.05060 -0.04395 -0.18853 0.00000 0.00000 0.21972 external pressure = -0.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.32 direct lattice vectors reciprocal lattice vectors 19.678215537 0.000000000 -0.084357840 0.050837192 -0.062324373 0.004566415 9.839107769 8.022543548 -0.042178920 0.000000000 0.124648747 0.000000000 -0.849993207 0.000000000 9.462843748 0.000453195 0.000000000 0.105717186 length of vectors 19.678396352 12.695315109 9.500942072 0.080558052 0.124648747 0.105718157 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.682E-06 0.554E+02 0.130E+03 0.152E-10 -.559E+02 0.697E+00 0.000E+00 0.556E+00 0.241E-02 -.979E-07 0.543E-02 0.130E+03 -.682E-06 -.554E+02 -.130E+03 -.158E-10 0.559E+02 -.697E+00 0.000E+00 -.556E+00 -.241E-02 0.979E-07 -.543E-02 -.134E+03 -.210E-05 0.519E+02 0.133E+03 0.705E-11 -.525E+02 0.111E+01 0.000E+00 0.518E+00 0.208E-03 0.410E-07 0.270E-02 0.134E+03 0.210E-05 -.519E+02 -.133E+03 -.227E-10 0.525E+02 -.111E+01 0.000E+00 -.518E+00 -.208E-03 -.410E-07 -.270E-02 -.332E+02 -.761E+02 -.648E+02 0.328E+02 0.754E+02 0.655E+02 0.436E+00 0.598E+00 -.577E+00 0.302E-02 0.616E-03 -.139E-02 0.332E+02 -.761E+02 0.648E+02 -.328E+02 0.754E+02 -.655E+02 -.436E+00 0.598E+00 0.577E+00 -.302E-02 0.617E-03 0.139E-02 0.332E+02 0.761E+02 0.648E+02 -.328E+02 -.754E+02 -.655E+02 -.436E+00 -.598E+00 0.577E+00 -.302E-02 -.616E-03 0.139E-02 -.332E+02 0.761E+02 -.648E+02 0.328E+02 -.754E+02 0.655E+02 0.436E+00 -.598E+00 -.577E+00 0.302E-02 -.617E-03 -.139E-02 -.740E-12 0.351E-13 -.200E-11 0.507E-11 -.165E-12 -.494E-11 -.252E-28 0.000E+00 -.101E-27 0.146E-11 0.496E-12 0.164E-11 0.301E-13 0.951E-13 0.387E-13 -.375E-11 0.216E-11 0.392E-11 -.303E-27 0.000E+00 0.000E+00 -.719E-12 -.218E-12 -.104E-11 -.433E-13 -.581E-13 -.238E-13 0.127E-11 -.822E-12 0.961E-12 0.000E+00 0.000E+00 0.252E-28 -.171E-13 0.197E-12 -.105E-11 -.399E-12 -.281E-12 0.189E-11 0.167E-11 0.890E-12 0.101E-11 -.189E-28 0.000E+00 -.505E-28 -.153E-11 0.312E-12 0.888E-12 -.175E+01 0.501E+01 0.764E+01 0.169E+01 -.493E+01 -.840E+01 0.582E-01 -.748E-01 0.735E+00 -.161E-03 -.414E-03 0.964E-03 0.175E+01 0.501E+01 -.764E+01 -.169E+01 -.493E+01 0.840E+01 -.582E-01 -.748E-01 -.735E+00 0.162E-03 -.414E-03 -.964E-03 0.175E+01 -.501E+01 -.764E+01 -.169E+01 0.493E+01 0.840E+01 -.582E-01 0.748E-01 -.735E+00 0.161E-03 0.414E-03 -.964E-03 -.175E+01 -.501E+01 0.764E+01 0.169E+01 0.493E+01 -.840E+01 0.582E-01 0.748E-01 0.735E+00 -.162E-03 0.414E-03 0.964E-03 -.641E+02 -.549E+01 -.115E+01 0.632E+02 0.398E+01 0.246E+01 0.854E+00 0.152E+01 -.133E+01 0.277E-02 0.254E-03 0.161E-02 0.641E+02 -.549E+01 0.115E+01 -.632E+02 0.398E+01 -.246E+01 -.854E+00 0.152E+01 0.133E+01 -.277E-02 0.255E-03 -.161E-02 0.641E+02 0.549E+01 0.115E+01 -.632E+02 -.398E+01 -.246E+01 -.854E+00 -.152E+01 0.133E+01 -.277E-02 -.254E-03 -.161E-02 -.641E+02 0.549E+01 -.115E+01 0.632E+02 -.398E+01 0.246E+01 0.854E+00 -.152E+01 -.133E+01 0.277E-02 -.255E-03 0.161E-02 0.390E+02 0.494E+01 0.741E+01 -.412E+02 -.482E+01 -.667E+01 0.214E+01 -.826E-01 -.754E+00 -.415E-02 -.272E-02 0.160E-03 -.390E+02 0.494E+01 -.741E+01 0.412E+02 -.482E+01 0.667E+01 -.214E+01 -.826E-01 0.754E+00 0.414E-02 -.272E-02 -.160E-03 -.390E+02 -.494E+01 -.741E+01 0.412E+02 0.482E+01 0.667E+01 -.214E+01 0.826E-01 0.754E+00 0.415E-02 0.272E-02 -.160E-03 0.390E+02 -.494E+01 0.741E+01 -.412E+02 0.482E+01 -.667E+01 0.214E+01 0.826E-01 -.754E+00 -.414E-02 0.272E-02 0.160E-03 0.280E+02 -.553E-05 -.584E+02 -.285E+02 0.714E-12 0.587E+02 0.491E+00 0.000E+00 -.273E+00 0.228E-02 0.149E-06 -.767E-03 -.280E+02 0.553E-05 0.584E+02 0.285E+02 -.132E-11 -.587E+02 -.491E+00 0.000E+00 0.273E+00 -.228E-02 -.149E-06 0.767E-03 0.161E+02 -.796E-06 0.826E+02 -.162E+02 0.895E-11 -.832E+02 0.183E+00 0.000E+00 0.609E+00 0.106E-01 0.126E-05 -.416E-02 -.161E+02 0.796E-06 -.826E+02 0.162E+02 -.789E-11 0.832E+02 -.183E+00 0.000E+00 -.609E+00 -.106E-01 -.126E-05 0.416E-02 0.228E+02 -.838E+02 0.311E+02 -.230E+02 0.840E+02 -.315E+02 0.237E+00 -.163E+00 0.386E+00 0.118E-02 -.361E-02 0.893E-03 -.228E+02 -.838E+02 -.311E+02 0.230E+02 0.840E+02 0.315E+02 -.237E+00 -.163E+00 -.386E+00 -.118E-02 -.361E-02 -.893E-03 -.228E+02 0.838E+02 -.311E+02 0.230E+02 -.840E+02 0.315E+02 -.237E+00 0.163E+00 -.386E+00 -.118E-02 0.361E-02 -.893E-03 0.228E+02 0.838E+02 0.311E+02 -.230E+02 -.840E+02 -.315E+02 0.237E+00 0.163E+00 0.386E+00 0.118E-02 0.361E-02 0.893E-03 0.320E+02 -.206E+03 0.101E+03 -.422E+02 0.241E+03 -.120E+03 0.103E+02 -.349E+02 0.196E+02 0.784E-02 -.999E-03 -.384E-02 -.320E+02 -.206E+03 -.101E+03 0.422E+02 0.241E+03 0.120E+03 -.103E+02 -.349E+02 -.196E+02 -.784E-02 -.998E-03 0.384E-02 -.320E+02 0.206E+03 -.101E+03 0.422E+02 -.241E+03 0.120E+03 -.103E+02 0.349E+02 -.196E+02 -.784E-02 0.999E-03 0.384E-02 0.320E+02 0.206E+03 0.101E+03 -.422E+02 -.241E+03 -.120E+03 0.103E+02 0.349E+02 0.196E+02 0.784E-02 0.998E-03 -.384E-02 -.388E+01 0.219E+03 0.126E+03 -.572E+01 -.253E+03 -.148E+03 0.963E+01 0.346E+02 0.224E+02 0.475E-02 -.812E-02 0.412E-02 0.388E+01 0.219E+03 -.126E+03 0.572E+01 -.253E+03 0.148E+03 -.963E+01 0.346E+02 -.224E+02 -.475E-02 -.813E-02 -.412E-02 0.388E+01 -.219E+03 -.126E+03 0.572E+01 0.253E+03 0.148E+03 -.963E+01 -.346E+02 -.224E+02 -.475E-02 0.812E-02 -.412E-02 -.388E+01 -.219E+03 0.126E+03 -.572E+01 0.253E+03 -.148E+03 0.963E+01 -.346E+02 0.224E+02 0.475E-02 0.813E-02 0.412E-02 0.279E+02 -.684E+01 -.249E+03 -.423E+02 0.696E+01 0.291E+03 0.145E+02 -.135E+00 -.421E+02 0.241E-02 -.445E-02 -.286E-02 -.279E+02 -.684E+01 0.249E+03 0.423E+02 0.696E+01 -.291E+03 -.145E+02 -.135E+00 0.421E+02 -.241E-02 -.445E-02 0.286E-02 -.279E+02 0.684E+01 0.249E+03 0.423E+02 -.696E+01 -.291E+03 -.145E+02 0.135E+00 0.421E+02 -.241E-02 0.445E-02 0.286E-02 0.279E+02 0.684E+01 -.249E+03 -.423E+02 -.696E+01 0.291E+03 0.145E+02 0.135E+00 -.421E+02 0.241E-02 0.445E-02 -.286E-02 -.197E+02 -.204E+03 0.112E+03 0.118E+02 0.238E+03 -.130E+03 0.799E+01 -.339E+02 0.182E+02 0.116E-02 0.100E-03 0.727E-02 0.197E+02 -.204E+03 -.112E+03 -.118E+02 0.238E+03 0.130E+03 -.799E+01 -.339E+02 -.182E+02 -.116E-02 0.100E-03 -.727E-02 0.197E+02 0.204E+03 -.112E+03 -.118E+02 -.238E+03 0.130E+03 -.799E+01 0.339E+02 -.182E+02 -.116E-02 -.100E-03 -.727E-02 -.197E+02 0.204E+03 0.112E+03 0.118E+02 -.238E+03 -.130E+03 0.799E+01 0.339E+02 0.182E+02 0.116E-02 -.100E-03 0.727E-02 0.253E+02 0.199E+03 0.108E+03 -.365E+02 -.233E+03 -.127E+03 0.112E+02 0.342E+02 0.182E+02 -.231E-02 -.993E-02 0.210E-03 -.253E+02 0.199E+03 -.108E+03 0.365E+02 -.233E+03 0.127E+03 -.112E+02 0.342E+02 -.182E+02 0.232E-02 -.993E-02 -.209E-03 -.253E+02 -.199E+03 -.108E+03 0.365E+02 0.233E+03 0.127E+03 -.112E+02 -.342E+02 -.182E+02 0.231E-02 0.993E-02 -.210E-03 0.253E+02 -.199E+03 0.108E+03 -.365E+02 0.233E+03 -.127E+03 0.112E+02 -.342E+02 0.182E+02 -.232E-02 0.993E-02 0.209E-03 0.384E+02 0.233E+01 -.212E+03 -.497E+02 -.338E+00 0.250E+03 0.114E+02 -.200E+01 -.379E+02 0.978E-02 -.190E-02 -.530E-02 -.384E+02 0.233E+01 0.212E+03 0.497E+02 -.338E+00 -.250E+03 -.114E+02 -.200E+01 0.379E+02 -.978E-02 -.190E-02 0.530E-02 -.384E+02 -.233E+01 0.212E+03 0.497E+02 0.338E+00 -.250E+03 -.114E+02 0.200E+01 0.379E+02 -.978E-02 0.190E-02 0.530E-02 0.384E+02 -.233E+01 -.212E+03 -.497E+02 0.338E+00 0.250E+03 0.114E+02 0.200E+01 -.379E+02 0.978E-02 0.190E-02 -.530E-02 -.251E+03 -.474E+02 -.809E+01 0.292E+03 0.534E+02 0.112E+02 -.408E+02 -.594E+01 -.315E+01 0.704E-02 0.245E-02 0.664E-02 0.251E+03 -.474E+02 0.809E+01 -.292E+03 0.534E+02 -.112E+02 0.408E+02 -.594E+01 0.315E+01 -.704E-02 0.245E-02 -.664E-02 0.251E+03 0.474E+02 0.809E+01 -.292E+03 -.534E+02 -.112E+02 0.408E+02 0.594E+01 0.315E+01 -.704E-02 -.245E-02 -.664E-02 -.251E+03 0.474E+02 -.809E+01 0.292E+03 -.534E+02 0.112E+02 -.408E+02 0.594E+01 -.315E+01 0.704E-02 -.245E-02 0.664E-02 -.266E+03 0.181E+02 0.299E+01 0.312E+03 -.188E+02 -.247E+01 -.467E+02 0.707E+00 -.536E+00 0.449E-02 -.570E-02 -.960E-02 0.266E+03 0.181E+02 -.299E+01 -.312E+03 -.188E+02 0.247E+01 0.467E+02 0.707E+00 0.536E+00 -.449E-02 -.570E-02 0.960E-02 0.266E+03 -.181E+02 -.299E+01 -.312E+03 0.188E+02 0.247E+01 0.467E+02 -.707E+00 0.536E+00 -.449E-02 0.570E-02 0.960E-02 -.266E+03 -.181E+02 0.299E+01 0.312E+03 0.188E+02 -.247E+01 -.467E+02 -.707E+00 -.536E+00 0.449E-02 0.570E-02 -.960E-02 0.170E+01 -.141E-04 -.115E+03 -.131E+02 0.107E-10 0.808E+02 0.114E+02 0.000E+00 0.345E+02 0.220E-01 -.426E-06 -.216E-02 -.170E+01 0.141E-04 0.115E+03 0.131E+02 -.398E-11 -.808E+02 -.114E+02 0.000E+00 -.345E+02 -.220E-01 0.426E-06 0.216E-02 0.393E+01 0.650E-05 -.118E+03 -.999E+01 0.163E-11 0.858E+02 0.607E+01 0.000E+00 0.326E+02 -.487E-02 0.518E-06 -.581E-02 -.393E+01 -.650E-05 0.118E+03 0.999E+01 0.656E-13 -.858E+02 -.607E+01 0.000E+00 -.326E+02 0.487E-02 -.518E-06 0.581E-02 0.206E+02 0.563E+02 0.833E+00 -.233E+02 -.243E+02 -.121E+02 0.268E+01 -.320E+02 0.113E+02 0.116E-02 0.411E-02 -.359E-02 -.206E+02 0.563E+02 -.833E+00 0.233E+02 -.243E+02 0.121E+02 -.268E+01 -.320E+02 -.113E+02 -.116E-02 0.411E-02 0.359E-02 -.206E+02 -.563E+02 -.833E+00 0.233E+02 0.243E+02 0.121E+02 -.268E+01 0.320E+02 -.113E+02 -.116E-02 -.411E-02 0.359E-02 0.206E+02 -.563E+02 0.833E+00 -.233E+02 0.243E+02 -.121E+02 0.268E+01 0.320E+02 0.113E+02 0.116E-02 -.411E-02 -.359E-02 0.160E+02 -.106E+03 0.158E+03 -.506E+02 0.990E+02 -.177E+03 0.345E+02 0.736E+01 0.193E+02 0.901E-02 0.389E-02 0.136E-01 -.160E+02 -.106E+03 -.158E+03 0.506E+02 0.990E+02 0.177E+03 -.345E+02 0.736E+01 -.193E+02 -.901E-02 0.389E-02 -.136E-01 -.160E+02 0.106E+03 -.158E+03 0.506E+02 -.990E+02 0.177E+03 -.345E+02 -.736E+01 -.193E+02 -.901E-02 -.389E-02 -.136E-01 0.160E+02 0.106E+03 0.158E+03 -.506E+02 -.990E+02 -.177E+03 0.345E+02 -.736E+01 0.193E+02 0.901E-02 -.389E-02 0.136E-01 0.222E+02 0.145E+03 0.230E+02 -.556E+02 -.137E+03 -.926E+01 0.334E+02 -.813E+01 -.137E+02 -.157E-01 -.572E-02 0.925E-02 -.222E+02 0.145E+03 -.230E+02 0.556E+02 -.137E+03 0.926E+01 -.334E+02 -.813E+01 0.137E+02 0.157E-01 -.572E-02 -.926E-02 -.222E+02 -.145E+03 -.230E+02 0.556E+02 0.137E+03 0.926E+01 -.334E+02 0.813E+01 0.137E+02 0.157E-01 0.572E-02 -.925E-02 0.222E+02 -.145E+03 0.230E+02 -.556E+02 0.137E+03 -.926E+01 0.334E+02 0.813E+01 -.137E+02 -.157E-01 0.572E-02 0.926E-02 -.189E+02 0.373E+02 -.284E+02 0.396E+02 -.154E+02 0.408E+02 -.207E+02 -.219E+02 -.124E+02 0.418E-02 0.954E-03 -.498E-02 0.189E+02 0.373E+02 0.284E+02 -.396E+02 -.154E+02 -.408E+02 0.207E+02 -.219E+02 0.124E+02 -.418E-02 0.954E-03 0.498E-02 0.189E+02 -.373E+02 0.284E+02 -.396E+02 0.154E+02 -.408E+02 0.207E+02 0.219E+02 0.124E+02 -.418E-02 -.954E-03 0.498E-02 -.189E+02 -.373E+02 -.284E+02 0.396E+02 0.154E+02 0.408E+02 -.207E+02 0.219E+02 -.124E+02 0.418E-02 -.954E-03 -.498E-02 0.293E+02 0.173E-04 -.518E+02 -.579E+02 -.102E-11 0.290E+02 0.285E+02 0.000E+00 0.228E+02 0.728E-02 -.106E-06 -.117E-01 -.293E+02 -.173E-04 0.518E+02 0.579E+02 0.208E-12 -.290E+02 -.285E+02 0.000E+00 -.228E+02 -.728E-02 0.106E-06 0.117E-01 -.694E+02 -.648E-05 -.422E+02 0.771E+02 0.171E-11 0.443E+02 -.777E+01 -.847E-21 -.205E+01 0.397E-03 -.183E-06 -.600E-03 0.694E+02 0.648E-05 0.422E+02 -.771E+02 -.108E-11 -.443E+02 0.777E+01 0.847E-21 0.205E+01 -.397E-03 0.183E-06 0.600E-03 0.388E+02 -.181E-05 -.862E+02 -.435E+02 0.193E-11 0.932E+02 0.472E+01 -.169E-20 -.702E+01 0.132E-02 -.133E-06 0.863E-03 -.388E+02 0.181E-05 0.862E+02 0.435E+02 -.116E-11 -.932E+02 -.472E+01 0.169E-20 0.702E+01 -.132E-02 0.133E-06 -.863E-03 -.551E+02 0.574E-05 -.379E+02 0.620E+02 -.306E-12 0.404E+02 -.697E+01 -.424E-21 -.248E+01 0.614E-03 0.166E-06 -.664E-03 0.551E+02 -.574E-05 0.379E+02 -.620E+02 0.855E-13 -.404E+02 0.697E+01 0.424E-21 0.248E+01 -.614E-03 -.166E-06 0.664E-03 0.458E+02 -.162E-06 -.925E+02 -.508E+02 0.582E-12 0.994E+02 0.493E+01 0.000E+00 -.685E+01 -.792E-04 0.599E-08 -.803E-03 -.458E+02 0.162E-06 0.925E+02 0.508E+02 0.980E-12 -.994E+02 -.493E+01 0.000E+00 0.685E+01 0.792E-04 -.599E-08 0.803E-03 -.356E+02 0.276E+02 -.488E+02 0.399E+02 -.296E+02 0.540E+02 -.433E+01 0.191E+01 -.516E+01 -.186E-03 0.401E-03 -.425E-03 0.356E+02 0.276E+02 0.488E+02 -.399E+02 -.296E+02 -.540E+02 0.433E+01 0.191E+01 0.516E+01 0.186E-03 0.401E-03 0.425E-03 0.356E+02 -.276E+02 0.488E+02 -.399E+02 0.296E+02 -.540E+02 0.433E+01 -.191E+01 0.516E+01 0.186E-03 -.401E-03 0.425E-03 -.356E+02 -.276E+02 -.488E+02 0.399E+02 0.296E+02 0.540E+02 -.433E+01 -.191E+01 -.516E+01 -.186E-03 -.401E-03 -.425E-03 0.429E+02 0.663E+02 0.175E+02 -.475E+02 -.724E+02 -.191E+02 0.459E+01 0.610E+01 0.160E+01 0.494E-03 -.449E-03 -.333E-03 -.429E+02 0.663E+02 -.175E+02 0.475E+02 -.724E+02 0.191E+02 -.459E+01 0.610E+01 -.160E+01 -.493E-03 -.450E-03 0.333E-03 -.429E+02 -.663E+02 -.175E+02 0.475E+02 0.724E+02 0.191E+02 -.459E+01 -.610E+01 -.160E+01 -.494E-03 0.449E-03 0.333E-03 0.429E+02 -.663E+02 0.175E+02 -.475E+02 0.724E+02 -.191E+02 0.459E+01 -.610E+01 0.160E+01 0.493E-03 0.450E-03 -.333E-03 -.632E+02 -.194E+02 0.449E+02 0.702E+02 0.192E+02 -.483E+02 -.702E+01 0.249E+00 0.337E+01 0.136E-02 0.147E-03 0.799E-03 0.632E+02 -.194E+02 -.449E+02 -.702E+02 0.192E+02 0.483E+02 0.702E+01 0.249E+00 -.337E+01 -.136E-02 0.148E-03 -.799E-03 0.632E+02 0.194E+02 -.449E+02 -.702E+02 -.192E+02 0.483E+02 0.702E+01 -.249E+00 -.337E+01 -.136E-02 -.147E-03 -.799E-03 -.632E+02 0.194E+02 0.449E+02 0.702E+02 -.192E+02 -.483E+02 -.702E+01 -.249E+00 0.337E+01 0.136E-02 -.148E-03 0.799E-03 -.174E+02 -.459E+02 -.233E+02 0.184E+02 0.494E+02 0.302E+02 -.106E+01 -.360E+01 -.690E+01 0.447E-03 0.149E-03 0.528E-03 0.174E+02 -.459E+02 0.233E+02 -.184E+02 0.494E+02 -.302E+02 0.106E+01 -.360E+01 0.690E+01 -.447E-03 0.149E-03 -.528E-03 0.174E+02 0.459E+02 0.233E+02 -.184E+02 -.494E+02 -.302E+02 0.106E+01 0.360E+01 0.690E+01 -.447E-03 -.149E-03 -.528E-03 -.174E+02 0.459E+02 -.233E+02 0.184E+02 -.494E+02 0.302E+02 -.106E+01 0.360E+01 -.690E+01 0.447E-03 -.149E-03 0.528E-03 -.333E+02 0.153E+02 0.587E+02 0.364E+02 -.127E+02 -.657E+02 -.312E+01 -.266E+01 0.697E+01 -.109E-03 -.349E-04 -.151E-03 0.333E+02 0.153E+02 -.587E+02 -.364E+02 -.127E+02 0.657E+02 0.312E+01 -.266E+01 -.697E+01 0.110E-03 -.352E-04 0.151E-03 0.333E+02 -.153E+02 -.587E+02 -.364E+02 0.127E+02 0.657E+02 0.312E+01 0.266E+01 -.697E+01 0.109E-03 0.349E-04 0.151E-03 -.333E+02 -.153E+02 0.587E+02 0.364E+02 0.127E+02 -.657E+02 -.312E+01 0.266E+01 0.697E+01 -.110E-03 0.352E-04 -.151E-03 -.434E+02 0.673E+02 -.125E+02 0.481E+02 -.732E+02 0.153E+02 -.470E+01 0.589E+01 -.288E+01 -.869E-03 -.270E-03 0.402E-03 0.434E+02 0.673E+02 0.125E+02 -.481E+02 -.732E+02 -.153E+02 0.470E+01 0.589E+01 0.288E+01 0.870E-03 -.269E-03 -.402E-03 0.434E+02 -.673E+02 0.125E+02 -.481E+02 0.732E+02 -.153E+02 0.470E+01 -.589E+01 0.288E+01 0.869E-03 0.270E-03 -.402E-03 -.434E+02 -.673E+02 -.125E+02 0.481E+02 0.732E+02 0.153E+02 -.470E+01 -.589E+01 -.288E+01 -.870E-03 0.269E-03 0.402E-03 -.105E+01 0.804E+02 -.487E+01 0.157E+01 -.881E+02 0.452E+01 -.555E+00 0.763E+01 0.342E+00 0.344E-03 -.205E-03 -.144E-03 0.105E+01 0.804E+02 0.487E+01 -.157E+01 -.881E+02 -.452E+01 0.555E+00 0.763E+01 -.342E+00 -.344E-03 -.205E-03 0.144E-03 0.105E+01 -.804E+02 0.487E+01 -.157E+01 0.881E+02 -.452E+01 0.555E+00 -.763E+01 -.342E+00 -.344E-03 0.205E-03 0.144E-03 -.105E+01 -.804E+02 -.487E+01 0.157E+01 0.881E+02 0.452E+01 -.555E+00 -.763E+01 0.342E+00 0.344E-03 0.205E-03 -.144E-03 0.427E+02 -.106E+02 0.221E+02 -.491E+02 0.123E+02 -.260E+02 0.643E+01 -.173E+01 0.397E+01 0.985E-03 0.645E-04 0.165E-03 -.427E+02 -.106E+02 -.221E+02 0.491E+02 0.123E+02 0.260E+02 -.643E+01 -.173E+01 -.397E+01 -.985E-03 0.646E-04 -.165E-03 -.427E+02 0.106E+02 -.221E+02 0.491E+02 -.123E+02 0.260E+02 -.643E+01 0.173E+01 -.397E+01 -.985E-03 -.645E-04 -.165E-03 0.427E+02 0.106E+02 0.221E+02 -.491E+02 -.123E+02 -.260E+02 0.643E+01 0.173E+01 0.397E+01 0.985E-03 -.646E-04 0.165E-03 -.594E+02 0.522E-05 0.176E+02 0.664E+02 0.156E-12 -.202E+02 -.696E+01 0.000E+00 0.261E+01 0.326E-03 0.992E-07 -.906E-03 0.594E+02 -.522E-05 -.176E+02 -.664E+02 -.344E-12 0.202E+02 0.696E+01 0.000E+00 -.261E+01 -.326E-03 -.992E-07 0.906E-03 0.130E+02 0.159E-05 -.801E+02 -.134E+02 -.636E-12 0.883E+02 0.402E+00 0.000E+00 -.811E+01 0.890E-03 0.253E-07 -.305E-03 -.130E+02 -.159E-05 0.801E+02 0.134E+02 0.503E-12 -.883E+02 -.402E+00 0.000E+00 0.811E+01 -.890E-03 -.253E-07 0.305E-03 ----------------------------------------------------------------------------------------------- -.125E-09 -.146E-09 -.255E-10 0.613E-12 0.144E-11 0.426E-13 0.888E-14 -.213E-13 -.355E-14 0.362E-10 0.136E-10 0.131E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35233 0.00000 3.85856 -0.007243 0.000000 0.000446 5.47589 0.00000 5.51992 0.007243 0.000000 -0.000446 2.96976 0.00000 8.96890 0.006912 -0.000000 -0.019047 15.85846 0.00000 0.40959 -0.006912 0.000000 0.019047 22.80060 4.93208 7.86244 0.005727 -0.002234 0.005185 15.70583 4.93208 1.43169 -0.005727 -0.002234 -0.005185 5.86673 3.09046 1.47387 -0.005727 0.002234 -0.005185 12.96150 3.09046 7.90462 0.005727 0.002234 0.005185 9.41411 0.00000 4.68924 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.49456 4.01127 4.71033 -0.000000 0.000000 -0.000000 14.33367 4.01127 4.66815 -0.000000 0.000000 -0.000000 19.47473 3.99549 2.20635 -0.002795 -0.013302 -0.003193 19.03171 3.99549 7.08778 0.002795 -0.013302 0.003193 9.19260 4.02705 7.12996 0.002795 0.013302 0.003193 9.63562 4.02705 2.24853 -0.002795 0.013302 -0.003193 21.12637 5.31263 4.81324 -0.013111 -0.001428 -0.010947 17.38007 5.31263 4.48089 0.013111 -0.001428 0.010947 7.54096 2.70992 4.52307 0.013111 0.001428 0.010947 11.28726 2.70992 4.85542 -0.013111 0.001428 -0.010947 16.89533 2.73274 9.23253 0.022976 0.034492 -0.012187 21.61111 2.73274 0.06160 -0.022976 0.034492 0.012187 11.77200 5.28980 0.10378 -0.022976 -0.034492 0.012187 7.05622 5.28980 9.27471 0.022976 -0.034492 -0.012187 3.74553 0.00000 2.73284 0.009701 0.000000 -0.009533 15.08270 0.00000 6.64565 -0.009701 0.000000 0.009533 2.14343 0.00000 5.97308 0.014137 0.000000 -0.009797 16.68479 0.00000 3.40540 -0.014137 0.000000 0.009797 23.17055 6.25023 1.14184 -0.009208 0.003878 0.002421 15.33588 6.25023 8.15229 0.009208 0.003878 -0.002421 5.49678 1.77231 8.19447 0.009208 -0.003878 -0.002421 13.33145 1.77231 1.18402 -0.009208 -0.003878 0.002421 20.28103 3.84375 8.65802 0.009153 0.000221 -0.012564 18.22541 3.84375 0.63611 -0.009153 0.000221 0.012564 8.38630 4.17880 0.67829 -0.009153 -0.000221 0.012564 10.44192 4.17880 8.70020 0.009153 -0.000221 -0.012564 20.68151 4.17706 3.96185 0.006942 0.012001 -0.000952 17.82493 4.17706 5.33228 -0.006942 0.012001 0.000952 7.98582 3.84548 5.37446 -0.006942 -0.012001 0.000952 10.84240 3.84548 4.00402 0.006942 -0.012001 -0.000952 20.56066 5.17818 6.16725 0.007607 -0.000607 -0.023987 17.94578 5.17818 3.12688 -0.007607 -0.000607 0.023987 8.10667 2.84436 3.16906 -0.007607 0.000607 0.023987 10.72155 2.84436 6.20943 0.007607 0.000607 -0.023987 20.69326 6.60590 4.18226 0.016966 -0.019520 0.015080 17.81318 6.60590 5.11187 -0.016966 -0.019520 -0.015080 7.97407 1.41664 5.15404 -0.016966 0.019520 -0.015080 10.85415 1.41664 4.22444 0.016966 0.019520 0.015080 20.25287 1.43538 8.99433 -0.001671 -0.028917 -0.008348 18.25356 1.43538 0.29980 0.001671 -0.028917 0.008348 8.41446 6.58716 0.34198 0.001671 0.028917 0.008348 10.41377 6.58716 9.03651 -0.001671 0.028917 -0.008348 21.09547 2.96547 1.45179 -0.010618 -0.011248 0.003621 17.41097 2.96547 7.84234 0.010618 -0.011248 -0.003621 7.57186 5.05707 7.88452 0.010618 0.011248 -0.003621 11.25636 5.05707 1.49396 -0.010618 0.011248 0.003621 22.61280 5.36089 4.89314 -0.007227 0.019147 -0.003737 15.89363 5.36089 4.40099 0.007227 0.019147 0.003737 6.05453 2.66166 4.44317 0.007227 -0.019147 0.003737 12.77370 2.66166 4.93532 -0.007227 -0.019147 -0.003737 3.40529 2.70420 0.15749 0.026565 0.004181 0.005080 15.42293 2.70420 9.22100 -0.026565 0.004181 -0.005080 25.26204 5.31834 9.17882 -0.026565 -0.004181 -0.005080 13.24440 5.31834 0.11531 0.026565 -0.004181 0.005080 0.58801 0.00000 2.00042 -0.000349 0.000000 0.039578 18.24022 0.00000 7.37807 0.000349 -0.000000 -0.039578 9.96786 0.00000 6.64348 0.004480 0.000000 -0.010569 8.86036 0.00000 2.73500 -0.004480 -0.000000 0.010569 3.63925 2.74109 6.11553 -0.026101 0.019368 -0.028408 15.18897 2.74109 3.26295 0.026101 0.019368 0.028408 25.02808 5.28146 3.22077 0.026101 -0.019368 0.028408 13.47836 5.28146 6.07335 -0.026101 -0.019368 -0.028408 20.19144 5.82699 1.56223 0.012861 0.000240 0.013953 18.31500 5.82699 7.73190 -0.012861 0.000240 -0.013953 8.47589 2.19555 7.77408 -0.012861 -0.000240 -0.013953 10.35233 2.19555 1.60441 0.012861 -0.000240 0.013953 19.81368 2.39145 6.02757 -0.002938 0.015159 -0.001289 18.69275 2.39145 3.26656 0.002938 0.015159 0.001289 8.85365 5.63109 3.30874 0.002938 -0.015159 0.001289 9.97458 5.63109 6.06975 -0.002938 -0.015159 -0.001289 3.57933 3.00577 3.19943 -0.010755 -0.000052 -0.004793 15.24889 3.00577 6.17905 0.010755 -0.000052 0.004793 25.08800 5.01678 6.13688 0.010755 0.000052 0.004793 13.41844 5.01678 3.15725 -0.010755 0.000052 -0.004793 12.31273 0.00000 7.80852 0.001975 0.000000 0.006294 6.51549 0.00000 1.56996 -0.001975 0.000000 -0.006294 1.53338 0.00000 2.27007 -0.048250 0.000000 0.001422 17.29484 0.00000 7.10842 0.048250 0.000000 -0.001422 0.05942 0.00000 2.81502 0.007140 -0.000000 -0.013409 18.76880 0.00000 6.56347 -0.007140 0.000000 0.013409 10.90272 0.00000 6.99370 -0.008107 0.000000 0.028468 7.92550 0.00000 2.38479 0.008107 0.000000 -0.028468 9.40508 0.00000 7.43585 0.002720 0.000000 0.003195 9.42314 0.00000 1.94263 -0.002720 0.000000 -0.003195 4.25689 2.44394 6.85360 0.009984 -0.013197 0.008399 14.57133 2.44394 2.52488 -0.009984 -0.013197 -0.008399 24.41044 5.57860 2.48271 -0.009984 0.013197 -0.008399 14.09600 5.57860 6.81142 0.009984 0.013197 0.008399 3.07023 1.95694 5.92237 -0.003925 0.008901 0.006288 15.75799 1.95694 3.45611 0.003925 0.008901 -0.006288 25.59710 6.06561 3.41394 0.003925 -0.008901 -0.006288 12.90934 6.06561 5.88019 -0.003925 -0.008901 0.006288 21.09376 5.79915 1.15626 -0.012013 -0.008213 -0.019923 17.41268 5.79915 8.13787 0.012013 -0.008213 0.019923 7.57357 2.22339 8.18005 0.012013 0.008213 0.019923 11.25465 2.22339 1.19844 -0.012013 0.008213 -0.019923 20.34723 6.27635 2.42844 0.004066 0.001533 -0.019351 18.15921 6.27635 6.86569 -0.004066 0.001533 0.019351 8.32010 1.74620 6.90787 -0.004066 -0.001533 0.019351 10.50812 1.74620 2.47062 0.004066 -0.001533 -0.019351 20.21252 2.70544 5.18459 0.000363 -0.002549 0.002335 18.29392 2.70544 4.10953 -0.000363 -0.002549 -0.002335 8.45481 5.31711 4.15171 -0.000363 0.002549 -0.002335 10.37341 5.31711 5.22677 0.000363 0.002549 0.002335 20.40224 1.68028 6.36323 -0.003915 -0.007500 0.016329 18.10420 1.68028 2.93090 0.003915 -0.007500 -0.016329 8.26509 6.34226 2.97308 0.003915 0.007500 -0.016329 10.56313 6.34226 6.40541 -0.003915 0.007500 0.016329 3.64328 2.01855 3.14950 -0.000997 0.016556 0.004010 15.18495 2.01855 6.22898 0.000997 0.016556 -0.004010 25.02405 6.00400 6.18680 0.000997 -0.016556 -0.004010 13.48238 6.00400 3.10733 -0.000997 -0.016556 0.004010 22.43210 3.21394 2.60538 0.004684 -0.016140 0.008543 16.07433 3.21394 6.68874 -0.004684 -0.016140 -0.008543 6.23523 4.80860 6.73092 -0.004684 0.016140 -0.008543 12.59300 4.80860 2.64756 0.004684 0.016140 0.008543 13.25472 0.00000 7.49072 -0.006501 -0.000000 0.010113 5.57350 0.00000 1.88777 0.006501 0.000000 -0.010113 12.29537 0.00000 8.78980 -0.007118 0.000000 0.011422 6.53285 0.00000 0.58868 0.007118 0.000000 -0.011422 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3073834393 eV energy without entropy= -689.3073834393 energy(sigma->0) = -689.30738344 d Force = 0.9210024E-04[ 0.836E-04, 0.101E-03] d Energy = 0.1204120E-03-0.283E-04 d Force = 0.5322837E+00[ 0.532E+00, 0.532E+00] d Ewald = 0.1918068E+00 0.340E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7476301E-03 (-0.2259508E-01) number of electron 560.0000047 magnetization augmentation part 35.1279775 magnetization free energy = -0.676724654433E+03 energy without entropy= -0.676724654433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.4231293E-03 (-0.5231379E-03) number of electron 560.0000047 magnetization augmentation part 35.1274777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9911 0.9911 free energy = -0.676725077562E+03 energy without entropy= -0.676725077562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3948772E-04 (-0.1315195E-04) number of electron 560.0000047 magnetization augmentation part 35.1274469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 1.0796 1.9441 free energy = -0.676725038075E+03 energy without entropy= -0.676725038075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4107969E-05 (-0.9024246E-05) number of electron 560.0000047 magnetization augmentation part 35.1274469 magnetization free energy = -0.676725033967E+03 energy without entropy= -0.676725033967E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3928 2 -35.3928 3 -34.8660 4 -34.8660 5 -34.8168 6 -34.8168 7 -34.8168 8 -34.8168 9 -38.9991 10 -38.7557 11 -38.9005 12 -38.9005 13 -38.8641 14 -38.8641 15 -38.8641 16 -38.8641 17 -95.1172 18 -95.1172 19 -95.1172 20 -95.1172 21 -94.6105 22 -94.6105 23 -94.6105 24 -94.6105 25 -93.8042 26 -93.8042 27 -93.5152 28 -93.5152 29 -93.1301 30 -93.1301 31 -93.1301 32 -93.1301 33 -74.2166 34 -74.2166 35 -74.2166 36 -74.2166 37 -74.6761 38 -74.6761 39 -74.6761 40 -74.6761 41 -74.5653 42 -74.5653 43 -74.5653 44 -74.5653 45 -74.8100 46 -74.8100 47 -74.8100 48 -74.8100 49 -74.2328 50 -74.2329 51 -74.2328 52 -74.2329 53 -74.3092 54 -74.3092 55 -74.3092 56 -74.3092 57 -74.6946 58 -74.6946 59 -74.6946 60 -74.6946 61 -73.9598 62 -73.9598 63 -73.9598 64 -73.9598 65 -74.9861 66 -74.9861 67 -74.7991 68 -74.7991 69 -75.0686 70 -75.0686 71 -75.0686 72 -75.0686 73 -74.6651 74 -74.6651 75 -74.6651 76 -74.6651 77 -75.1050 78 -75.1050 79 -75.1050 80 -75.1050 81 -74.9364 82 -74.9364 83 -74.9364 84 -74.9364 85 -75.0481 86 -75.0481 87 -38.5170 88 -38.5170 89 -38.9513 90 -38.9513 91 -37.9634 92 -37.9634 93 -38.8464 94 -38.8464 95 -38.1394 96 -38.1393 97 -38.1394 98 -38.1393 99 -38.6490 100 -38.6491 101 -38.6490 102 -38.6491 103 -38.0384 104 -38.0384 105 -38.0384 106 -38.0384 107 -38.3128 108 -38.3129 109 -38.3128 110 -38.3129 111 -38.6652 112 -38.6652 113 -38.6652 114 -38.6652 115 -38.6545 116 -38.6545 117 -38.6545 118 -38.6545 119 -38.4344 120 -38.4345 121 -38.4344 122 -38.4345 123 -38.1751 124 -38.1751 125 -38.1751 126 -38.1751 127 -38.5177 128 -38.5177 129 -38.7176 130 -38.7176 E-fermi : -0.0593 XC(G=0): -8.6415 alpha+bet : -7.8892 Fermi energy: -0.0592532532 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1141 2.00000 2 -28.1141 2.00000 3 -27.6123 2.00000 4 -27.6121 2.00000 5 -27.5562 2.00000 6 -27.5561 2.00000 7 -27.5496 2.00000 8 -27.5495 2.00000 9 -23.5765 2.00000 10 -23.5665 2.00000 11 -23.5013 2.00000 12 -23.4977 2.00000 13 -23.0447 2.00000 14 -23.0397 2.00000 15 -22.9876 2.00000 16 -22.9832 2.00000 17 -19.9238 2.00000 18 -19.9024 2.00000 19 -19.8567 2.00000 20 -19.8454 2.00000 21 -19.7977 2.00000 22 -19.7951 2.00000 23 -19.7627 2.00000 24 -19.7208 2.00000 25 -19.6782 2.00000 26 -19.6755 2.00000 27 -19.6625 2.00000 28 -19.6337 2.00000 29 -19.6248 2.00000 30 -19.6216 2.00000 31 -19.5818 2.00000 32 -19.5775 2.00000 33 -19.5605 2.00000 34 -19.5563 2.00000 35 -19.5399 2.00000 36 -19.5014 2.00000 37 -19.3700 2.00000 38 -19.3530 2.00000 39 -19.3275 2.00000 40 -19.3148 2.00000 41 -19.3126 2.00000 42 -19.3059 2.00000 43 -19.2579 2.00000 44 -19.2504 2.00000 45 -19.2404 2.00000 46 -19.2329 2.00000 47 -19.2012 2.00000 48 -19.1992 2.00000 49 -19.1535 2.00000 50 -19.1404 2.00000 51 -18.9035 2.00000 52 -18.8616 2.00000 53 -18.8411 2.00000 54 -18.8233 2.00000 55 -18.8127 2.00000 56 -18.7990 2.00000 57 -18.7765 2.00000 58 -18.7751 2.00000 59 -18.7376 2.00000 60 -18.7266 2.00000 61 -18.6858 2.00000 62 -18.6701 2.00000 63 -13.4782 2.00000 64 -13.4771 2.00000 65 -13.1244 2.00000 66 -13.1219 2.00000 67 -12.9053 2.00000 68 -12.9022 2.00000 69 -12.7644 2.00000 70 -12.7619 2.00000 71 -11.6344 2.00000 72 -11.6340 2.00000 73 -11.6133 2.00000 74 -11.6110 2.00000 75 -11.5764 2.00000 76 -11.5763 2.00000 77 -11.1716 2.00000 78 -11.1639 2.00000 79 -11.1499 2.00000 80 -11.1426 2.00000 81 -11.1292 2.00000 82 -11.1277 2.00000 83 -11.1208 2.00000 84 -11.1096 2.00000 85 -11.1000 2.00000 86 -11.0946 2.00000 87 -11.0776 2.00000 88 -11.0745 2.00000 89 -11.0513 2.00000 90 -11.0486 2.00000 91 -11.0481 2.00000 92 -11.0463 2.00000 93 -11.0369 2.00000 94 -11.0356 2.00000 95 -9.5935 2.00000 96 -9.4088 2.00000 97 -9.3557 2.00000 98 -9.1825 2.00000 99 -8.9790 2.00000 100 -8.7441 2.00000 101 -8.7397 2.00000 102 -8.6193 2.00000 103 -8.0638 2.00000 104 -7.9828 2.00000 105 -7.7870 2.00000 106 -7.7697 2.00000 107 -7.7585 2.00000 108 -7.7466 2.00000 109 -7.6810 2.00000 110 -7.6709 2.00000 111 -7.5644 2.00000 112 -7.5594 2.00000 113 -7.5066 2.00000 114 -7.5014 2.00000 115 -7.4858 2.00000 116 -7.4677 2.00000 117 -7.4228 2.00000 118 -7.4210 2.00000 119 -7.3884 2.00000 120 -7.2796 2.00000 121 -7.2732 2.00000 122 -7.2412 2.00000 123 -7.1559 2.00000 124 -7.1290 2.00000 125 -7.0674 2.00000 126 -7.0163 2.00000 127 -6.9891 2.00000 128 -6.8399 2.00000 129 -6.8392 2.00000 130 -6.7307 2.00000 131 -6.6977 2.00000 132 -6.6799 2.00000 133 -6.6698 2.00000 134 -6.6154 2.00000 135 -6.5677 2.00000 136 -6.5570 2.00000 137 -6.4167 2.00000 138 -6.3517 2.00000 139 -6.2717 2.00000 140 -6.2585 2.00000 141 -6.2368 2.00000 142 -6.1142 2.00000 143 -6.1140 2.00000 144 -6.1066 2.00000 145 -5.8998 2.00000 146 -5.8906 2.00000 147 -5.7149 2.00000 148 -5.6784 2.00000 149 -5.4374 2.00000 150 -5.3883 2.00000 151 -5.2357 2.00000 152 -5.2042 2.00000 153 -5.0208 2.00000 154 -4.9440 2.00000 155 -4.9413 2.00000 156 -4.8045 2.00000 157 -4.7950 2.00000 158 -4.7500 2.00000 159 -4.6527 2.00000 160 -4.6382 2.00000 161 -4.6109 2.00000 162 -4.5485 2.00000 163 -4.5132 2.00000 164 -4.4809 2.00000 165 -4.3504 2.00000 166 -4.3420 2.00000 167 -4.1533 2.00000 168 -4.1341 2.00000 169 -3.9078 2.00000 170 -3.7998 2.00000 171 -3.7991 2.00000 172 -3.7777 2.00000 173 -3.7041 2.00000 174 -3.6813 2.00000 175 -3.6138 2.00000 176 -3.5623 2.00000 177 -3.4932 2.00000 178 -3.4616 2.00000 179 -3.4591 2.00000 180 -3.3947 2.00000 181 -3.3362 2.00000 182 -3.2873 2.00000 183 -3.2719 2.00000 184 -3.2428 2.00000 185 -3.2338 2.00000 186 -3.2271 2.00000 187 -3.1852 2.00000 188 -3.1700 2.00000 189 -3.0988 2.00000 190 -3.0967 2.00000 191 -3.0942 2.00000 192 -3.0185 2.00000 193 -2.9456 2.00000 194 -2.9452 2.00000 195 -2.8806 2.00000 196 -2.8522 2.00000 197 -2.8376 2.00000 198 -2.8134 2.00000 199 -2.7719 2.00000 200 -2.7436 2.00000 201 -2.7336 2.00000 202 -2.7098 2.00000 203 -2.5581 2.00000 204 -2.5140 2.00000 205 -2.5131 2.00000 206 -2.4824 2.00000 207 -2.4788 2.00000 208 -2.4672 2.00000 209 -2.3746 2.00000 210 -2.3419 2.00000 211 -2.3280 2.00000 212 -2.3227 2.00000 213 -2.2779 2.00000 214 -2.2472 2.00000 215 -2.2411 2.00000 216 -2.1992 2.00000 217 -2.1584 2.00000 218 -2.1194 2.00000 219 -2.0017 2.00000 220 -1.9699 2.00000 221 -1.9407 2.00000 222 -1.9006 2.00000 223 -1.8251 2.00000 224 -1.8164 2.00000 225 -1.7965 2.00000 226 -1.7926 2.00000 227 -1.7616 2.00000 228 -1.6592 2.00000 229 -1.6516 2.00000 230 -1.6445 2.00000 231 -1.5958 2.00000 232 -1.5808 2.00000 233 -1.5556 2.00000 234 -1.5486 2.00000 235 -1.4357 2.00000 236 -1.4232 2.00000 237 -1.3916 2.00000 238 -1.3837 2.00000 239 -1.3601 2.00000 240 -1.3461 2.00000 241 -1.3240 2.00000 242 -1.3122 2.00000 243 -1.2972 2.00000 244 -1.2908 2.00000 245 -1.2488 2.00000 246 -1.2326 2.00000 247 -1.2174 2.00000 248 -1.1965 2.00000 249 -1.1661 2.00000 250 -1.1495 2.00000 251 -1.1080 2.00000 252 -1.0793 2.00000 253 -1.0743 2.00000 254 -1.0680 2.00000 255 -1.0355 2.00000 256 -0.9935 2.00000 257 -0.9819 2.00000 258 -0.9394 2.00000 259 -0.9339 2.00000 260 -0.9153 2.00000 261 -0.8982 2.00000 262 -0.8909 2.00000 263 -0.8866 2.00000 264 -0.8829 2.00000 265 -0.8516 2.00000 266 -0.8329 2.00000 267 -0.7812 2.00000 268 -0.7338 2.00000 269 -0.7061 2.00000 270 -0.6618 2.00000 271 -0.6476 2.00000 272 -0.6343 2.00000 273 -0.6180 2.00000 274 -0.6109 2.00000 275 -0.5758 2.00000 276 -0.5551 2.00000 277 -0.4686 2.00000 278 -0.4656 2.00000 279 -0.3739 2.00000 280 -0.3337 2.00000 281 4.6514 0.00000 282 5.7821 0.00000 283 5.9275 0.00000 284 6.3802 0.00000 285 6.3973 0.00000 286 6.5367 0.00000 287 6.5493 0.00000 288 6.6726 0.00000 289 6.8336 0.00000 290 6.8882 0.00000 291 7.0941 0.00000 292 7.1365 0.00000 293 7.1820 0.00000 294 7.2356 0.00000 295 7.2711 0.00000 296 7.3243 0.00000 297 7.3557 0.00000 298 7.3972 0.00000 299 7.6448 0.00000 300 7.6932 0.00000 301 7.7219 0.00000 302 7.7296 0.00000 303 7.7406 0.00000 304 7.7702 0.00000 305 7.7913 0.00000 306 7.8511 0.00000 307 7.8718 0.00000 308 7.9016 0.00000 309 7.9097 0.00000 310 7.9448 0.00000 311 7.9581 0.00000 312 7.9686 0.00000 313 7.9973 0.00000 314 8.0434 0.00000 315 8.1011 0.00000 316 8.1028 0.00000 317 8.1199 0.00000 318 8.1696 0.00000 319 8.1847 0.00000 320 8.1954 0.00000 321 8.2425 0.00000 322 8.2799 0.00000 323 8.3072 0.00000 324 8.4179 0.00000 325 8.4268 0.00000 326 8.4306 0.00000 327 8.4344 0.00000 328 8.4404 0.00000 329 8.5289 0.00000 330 8.5460 0.00000 331 8.6221 0.00000 332 8.6353 0.00000 333 8.6449 0.00000 334 8.6946 0.00000 335 8.7072 0.00000 336 8.7705 0.00000 337 8.8138 0.00000 338 8.8369 0.00000 339 8.9034 0.00000 340 8.9254 0.00000 341 8.9257 0.00000 342 8.9538 0.00000 343 8.9981 0.00000 344 9.0242 0.00000 345 9.0364 0.00000 346 9.1058 0.00000 347 9.1179 0.00000 348 9.1328 0.00000 349 9.1642 0.00000 350 9.1863 0.00000 351 9.2108 0.00000 352 9.2359 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1141 2.00000 2 -28.1141 2.00000 3 -27.6122 2.00000 4 -27.6122 2.00000 5 -27.5562 2.00000 6 -27.5562 2.00000 7 -27.5495 2.00000 8 -27.5495 2.00000 9 -23.5757 2.00000 10 -23.5673 2.00000 11 -23.5021 2.00000 12 -23.4969 2.00000 13 -23.0453 2.00000 14 -23.0392 2.00000 15 -22.9869 2.00000 16 -22.9838 2.00000 17 -19.9183 2.00000 18 -19.9093 2.00000 19 -19.8540 2.00000 20 -19.8447 2.00000 21 -19.7976 2.00000 22 -19.7968 2.00000 23 -19.7604 2.00000 24 -19.7283 2.00000 25 -19.6766 2.00000 26 -19.6730 2.00000 27 -19.6599 2.00000 28 -19.6308 2.00000 29 -19.6298 2.00000 30 -19.6184 2.00000 31 -19.5867 2.00000 32 -19.5809 2.00000 33 -19.5574 2.00000 34 -19.5556 2.00000 35 -19.5396 2.00000 36 -19.5006 2.00000 37 -19.3694 2.00000 38 -19.3534 2.00000 39 -19.3275 2.00000 40 -19.3138 2.00000 41 -19.3121 2.00000 42 -19.3071 2.00000 43 -19.2539 2.00000 44 -19.2488 2.00000 45 -19.2479 2.00000 46 -19.2335 2.00000 47 -19.2030 2.00000 48 -19.1944 2.00000 49 -19.1503 2.00000 50 -19.1442 2.00000 51 -18.9034 2.00000 52 -18.8621 2.00000 53 -18.8410 2.00000 54 -18.8239 2.00000 55 -18.8129 2.00000 56 -18.7982 2.00000 57 -18.7764 2.00000 58 -18.7745 2.00000 59 -18.7379 2.00000 60 -18.7266 2.00000 61 -18.6861 2.00000 62 -18.6700 2.00000 63 -13.4779 2.00000 64 -13.4774 2.00000 65 -13.1246 2.00000 66 -13.1216 2.00000 67 -12.9041 2.00000 68 -12.9036 2.00000 69 -12.7633 2.00000 70 -12.7627 2.00000 71 -11.6346 2.00000 72 -11.6341 2.00000 73 -11.6126 2.00000 74 -11.6117 2.00000 75 -11.5764 2.00000 76 -11.5763 2.00000 77 -11.1685 2.00000 78 -11.1683 2.00000 79 -11.1473 2.00000 80 -11.1469 2.00000 81 -11.1247 2.00000 82 -11.1239 2.00000 83 -11.1199 2.00000 84 -11.1188 2.00000 85 -11.0958 2.00000 86 -11.0955 2.00000 87 -11.0763 2.00000 88 -11.0763 2.00000 89 -11.0505 2.00000 90 -11.0503 2.00000 91 -11.0472 2.00000 92 -11.0472 2.00000 93 -11.0361 2.00000 94 -11.0361 2.00000 95 -9.5875 2.00000 96 -9.4182 2.00000 97 -9.3513 2.00000 98 -9.1948 2.00000 99 -8.9415 2.00000 100 -8.7893 2.00000 101 -8.7306 2.00000 102 -8.6116 2.00000 103 -8.0360 2.00000 104 -8.0122 2.00000 105 -7.7972 2.00000 106 -7.7790 2.00000 107 -7.7368 2.00000 108 -7.7229 2.00000 109 -7.6940 2.00000 110 -7.6363 2.00000 111 -7.6150 2.00000 112 -7.5464 2.00000 113 -7.5363 2.00000 114 -7.5273 2.00000 115 -7.4656 2.00000 116 -7.4354 2.00000 117 -7.4150 2.00000 118 -7.4056 2.00000 119 -7.3811 2.00000 120 -7.3208 2.00000 121 -7.2615 2.00000 122 -7.2130 2.00000 123 -7.1708 2.00000 124 -7.1441 2.00000 125 -7.0511 2.00000 126 -7.0171 2.00000 127 -6.9672 2.00000 128 -6.9648 2.00000 129 -6.7928 2.00000 130 -6.7256 2.00000 131 -6.6814 2.00000 132 -6.6719 2.00000 133 -6.6485 2.00000 134 -6.6108 2.00000 135 -6.5657 2.00000 136 -6.5540 2.00000 137 -6.4393 2.00000 138 -6.3436 2.00000 139 -6.2785 2.00000 140 -6.2511 2.00000 141 -6.2473 2.00000 142 -6.1187 2.00000 143 -6.1101 2.00000 144 -6.1062 2.00000 145 -5.9080 2.00000 146 -5.8832 2.00000 147 -5.7072 2.00000 148 -5.6847 2.00000 149 -5.4194 2.00000 150 -5.3996 2.00000 151 -5.2610 2.00000 152 -5.2025 2.00000 153 -4.9996 2.00000 154 -4.9778 2.00000 155 -4.8660 2.00000 156 -4.8240 2.00000 157 -4.7542 2.00000 158 -4.7265 2.00000 159 -4.7102 2.00000 160 -4.6522 2.00000 161 -4.6301 2.00000 162 -4.5462 2.00000 163 -4.4920 2.00000 164 -4.4882 2.00000 165 -4.3611 2.00000 166 -4.3489 2.00000 167 -4.1600 2.00000 168 -4.1300 2.00000 169 -3.9219 2.00000 170 -3.8095 2.00000 171 -3.7898 2.00000 172 -3.7632 2.00000 173 -3.6964 2.00000 174 -3.6867 2.00000 175 -3.6194 2.00000 176 -3.5836 2.00000 177 -3.4801 2.00000 178 -3.4749 2.00000 179 -3.4563 2.00000 180 -3.4100 2.00000 181 -3.3314 2.00000 182 -3.2917 2.00000 183 -3.2657 2.00000 184 -3.2478 2.00000 185 -3.1996 2.00000 186 -3.1979 2.00000 187 -3.1753 2.00000 188 -3.1493 2.00000 189 -3.1435 2.00000 190 -3.1014 2.00000 191 -3.0785 2.00000 192 -3.0122 2.00000 193 -2.9583 2.00000 194 -2.9392 2.00000 195 -2.9269 2.00000 196 -2.8566 2.00000 197 -2.8351 2.00000 198 -2.7832 2.00000 199 -2.7551 2.00000 200 -2.7496 2.00000 201 -2.7446 2.00000 202 -2.6933 2.00000 203 -2.5275 2.00000 204 -2.5171 2.00000 205 -2.5107 2.00000 206 -2.4983 2.00000 207 -2.4781 2.00000 208 -2.4751 2.00000 209 -2.3863 2.00000 210 -2.3452 2.00000 211 -2.3225 2.00000 212 -2.3165 2.00000 213 -2.2733 2.00000 214 -2.2465 2.00000 215 -2.2418 2.00000 216 -2.2048 2.00000 217 -2.1507 2.00000 218 -2.1290 2.00000 219 -1.9904 2.00000 220 -1.9712 2.00000 221 -1.9489 2.00000 222 -1.9435 2.00000 223 -1.8401 2.00000 224 -1.8215 2.00000 225 -1.7866 2.00000 226 -1.7711 2.00000 227 -1.7160 2.00000 228 -1.6820 2.00000 229 -1.6562 2.00000 230 -1.6546 2.00000 231 -1.5829 2.00000 232 -1.5767 2.00000 233 -1.5711 2.00000 234 -1.5158 2.00000 235 -1.4716 2.00000 236 -1.4061 2.00000 237 -1.3908 2.00000 238 -1.3828 2.00000 239 -1.3537 2.00000 240 -1.3480 2.00000 241 -1.3401 2.00000 242 -1.3211 2.00000 243 -1.2871 2.00000 244 -1.2683 2.00000 245 -1.2556 2.00000 246 -1.2522 2.00000 247 -1.1957 2.00000 248 -1.1924 2.00000 249 -1.1803 2.00000 250 -1.1277 2.00000 251 -1.1046 2.00000 252 -1.1039 2.00000 253 -1.0855 2.00000 254 -1.0624 2.00000 255 -1.0484 2.00000 256 -0.9888 2.00000 257 -0.9731 2.00000 258 -0.9416 2.00000 259 -0.9383 2.00000 260 -0.9202 2.00000 261 -0.9123 2.00000 262 -0.9006 2.00000 263 -0.8897 2.00000 264 -0.8855 2.00000 265 -0.8127 2.00000 266 -0.8108 2.00000 267 -0.7873 2.00000 268 -0.7262 2.00000 269 -0.6959 2.00000 270 -0.6613 2.00000 271 -0.6551 2.00000 272 -0.6390 2.00000 273 -0.6290 2.00000 274 -0.6173 2.00000 275 -0.5710 2.00000 276 -0.5659 2.00000 277 -0.5143 2.00000 278 -0.3911 2.00000 279 -0.3854 2.00000 280 -0.3591 2.00000 281 5.0307 0.00000 282 5.1350 0.00000 283 6.1007 0.00000 284 6.1415 0.00000 285 6.5091 0.00000 286 6.5361 0.00000 287 6.5463 0.00000 288 6.7511 0.00000 289 6.9321 0.00000 290 7.0728 0.00000 291 7.0778 0.00000 292 7.1261 0.00000 293 7.2434 0.00000 294 7.2647 0.00000 295 7.3039 0.00000 296 7.3653 0.00000 297 7.3916 0.00000 298 7.5395 0.00000 299 7.5396 0.00000 300 7.5991 0.00000 301 7.6371 0.00000 302 7.6742 0.00000 303 7.7406 0.00000 304 7.7516 0.00000 305 7.7988 0.00000 306 7.8019 0.00000 307 7.8425 0.00000 308 7.8836 0.00000 309 7.8985 0.00000 310 7.9148 0.00000 311 7.9519 0.00000 312 7.9588 0.00000 313 8.0240 0.00000 314 8.0309 0.00000 315 8.0596 0.00000 316 8.0817 0.00000 317 8.1579 0.00000 318 8.1874 0.00000 319 8.2103 0.00000 320 8.2505 0.00000 321 8.2636 0.00000 322 8.2900 0.00000 323 8.3393 0.00000 324 8.3452 0.00000 325 8.3731 0.00000 326 8.4004 0.00000 327 8.4149 0.00000 328 8.4386 0.00000 329 8.5045 0.00000 330 8.5335 0.00000 331 8.5792 0.00000 332 8.5800 0.00000 333 8.6472 0.00000 334 8.7311 0.00000 335 8.7387 0.00000 336 8.8223 0.00000 337 8.8279 0.00000 338 8.8422 0.00000 339 8.8567 0.00000 340 8.9334 0.00000 341 8.9567 0.00000 342 8.9588 0.00000 343 8.9831 0.00000 344 8.9929 0.00000 345 9.0377 0.00000 346 9.0685 0.00000 347 9.1404 0.00000 348 9.1653 0.00000 349 9.1987 0.00000 350 9.2238 0.00000 351 9.2307 0.00000 352 9.2472 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1141 2.00000 2 -28.1141 2.00000 3 -27.6123 2.00000 4 -27.6121 2.00000 5 -27.5562 2.00000 6 -27.5561 2.00000 7 -27.5496 2.00000 8 -27.5495 2.00000 9 -23.5750 2.00000 10 -23.5681 2.00000 11 -23.5030 2.00000 12 -23.4961 2.00000 13 -23.0459 2.00000 14 -23.0386 2.00000 15 -22.9864 2.00000 16 -22.9844 2.00000 17 -19.9255 2.00000 18 -19.8997 2.00000 19 -19.8549 2.00000 20 -19.8445 2.00000 21 -19.7993 2.00000 22 -19.7965 2.00000 23 -19.7569 2.00000 24 -19.7335 2.00000 25 -19.6809 2.00000 26 -19.6646 2.00000 27 -19.6605 2.00000 28 -19.6310 2.00000 29 -19.6300 2.00000 30 -19.6248 2.00000 31 -19.5849 2.00000 32 -19.5809 2.00000 33 -19.5563 2.00000 34 -19.5547 2.00000 35 -19.5412 2.00000 36 -19.4995 2.00000 37 -19.3666 2.00000 38 -19.3546 2.00000 39 -19.3284 2.00000 40 -19.3177 2.00000 41 -19.3113 2.00000 42 -19.3039 2.00000 43 -19.2519 2.00000 44 -19.2518 2.00000 45 -19.2427 2.00000 46 -19.2402 2.00000 47 -19.2063 2.00000 48 -19.1878 2.00000 49 -19.1486 2.00000 50 -19.1477 2.00000 51 -18.9030 2.00000 52 -18.8628 2.00000 53 -18.8408 2.00000 54 -18.8249 2.00000 55 -18.8128 2.00000 56 -18.7974 2.00000 57 -18.7767 2.00000 58 -18.7739 2.00000 59 -18.7381 2.00000 60 -18.7266 2.00000 61 -18.6865 2.00000 62 -18.6699 2.00000 63 -13.4787 2.00000 64 -13.4766 2.00000 65 -13.1248 2.00000 66 -13.1213 2.00000 67 -12.9048 2.00000 68 -12.9027 2.00000 69 -12.7648 2.00000 70 -12.7612 2.00000 71 -11.6352 2.00000 72 -11.6338 2.00000 73 -11.6124 2.00000 74 -11.6118 2.00000 75 -11.5765 2.00000 76 -11.5762 2.00000 77 -11.1713 2.00000 78 -11.1641 2.00000 79 -11.1502 2.00000 80 -11.1420 2.00000 81 -11.1287 2.00000 82 -11.1285 2.00000 83 -11.1202 2.00000 84 -11.1110 2.00000 85 -11.1009 2.00000 86 -11.0942 2.00000 87 -11.0778 2.00000 88 -11.0743 2.00000 89 -11.0520 2.00000 90 -11.0495 2.00000 91 -11.0475 2.00000 92 -11.0457 2.00000 93 -11.0368 2.00000 94 -11.0357 2.00000 95 -9.5875 2.00000 96 -9.4112 2.00000 97 -9.3537 2.00000 98 -9.1901 2.00000 99 -8.9479 2.00000 100 -8.7833 2.00000 101 -8.7814 2.00000 102 -8.5642 2.00000 103 -8.0517 2.00000 104 -7.9747 2.00000 105 -7.8089 2.00000 106 -7.8068 2.00000 107 -7.7268 2.00000 108 -7.7123 2.00000 109 -7.7034 2.00000 110 -7.6697 2.00000 111 -7.6078 2.00000 112 -7.5351 2.00000 113 -7.5065 2.00000 114 -7.4886 2.00000 115 -7.4768 2.00000 116 -7.4696 2.00000 117 -7.4241 2.00000 118 -7.3892 2.00000 119 -7.3637 2.00000 120 -7.3362 2.00000 121 -7.2648 2.00000 122 -7.2331 2.00000 123 -7.1914 2.00000 124 -7.1349 2.00000 125 -7.0664 2.00000 126 -7.0095 2.00000 127 -6.9432 2.00000 128 -6.9124 2.00000 129 -6.8705 2.00000 130 -6.7337 2.00000 131 -6.6714 2.00000 132 -6.6671 2.00000 133 -6.6485 2.00000 134 -6.5884 2.00000 135 -6.5746 2.00000 136 -6.5448 2.00000 137 -6.4200 2.00000 138 -6.3714 2.00000 139 -6.2746 2.00000 140 -6.2511 2.00000 141 -6.2436 2.00000 142 -6.1187 2.00000 143 -6.1159 2.00000 144 -6.1016 2.00000 145 -5.9181 2.00000 146 -5.8753 2.00000 147 -5.6987 2.00000 148 -5.6877 2.00000 149 -5.4531 2.00000 150 -5.3553 2.00000 151 -5.2831 2.00000 152 -5.2011 2.00000 153 -5.0283 2.00000 154 -4.9490 2.00000 155 -4.8750 2.00000 156 -4.7885 2.00000 157 -4.7202 2.00000 158 -4.7158 2.00000 159 -4.6969 2.00000 160 -4.6953 2.00000 161 -4.6443 2.00000 162 -4.5669 2.00000 163 -4.5422 2.00000 164 -4.4319 2.00000 165 -4.3669 2.00000 166 -4.3566 2.00000 167 -4.1639 2.00000 168 -4.1256 2.00000 169 -3.9385 2.00000 170 -3.7911 2.00000 171 -3.7804 2.00000 172 -3.7767 2.00000 173 -3.7165 2.00000 174 -3.6890 2.00000 175 -3.5911 2.00000 176 -3.5721 2.00000 177 -3.4893 2.00000 178 -3.4855 2.00000 179 -3.4317 2.00000 180 -3.4192 2.00000 181 -3.3468 2.00000 182 -3.2993 2.00000 183 -3.2507 2.00000 184 -3.2484 2.00000 185 -3.2182 2.00000 186 -3.1854 2.00000 187 -3.1848 2.00000 188 -3.1613 2.00000 189 -3.1120 2.00000 190 -3.1068 2.00000 191 -3.0655 2.00000 192 -3.0574 2.00000 193 -2.9611 2.00000 194 -2.9238 2.00000 195 -2.8834 2.00000 196 -2.8471 2.00000 197 -2.8152 2.00000 198 -2.7853 2.00000 199 -2.7802 2.00000 200 -2.7708 2.00000 201 -2.7238 2.00000 202 -2.6933 2.00000 203 -2.5560 2.00000 204 -2.5228 2.00000 205 -2.5023 2.00000 206 -2.4864 2.00000 207 -2.4837 2.00000 208 -2.4476 2.00000 209 -2.3963 2.00000 210 -2.3548 2.00000 211 -2.3447 2.00000 212 -2.2884 2.00000 213 -2.2511 2.00000 214 -2.2507 2.00000 215 -2.2433 2.00000 216 -2.2149 2.00000 217 -2.1439 2.00000 218 -2.1433 2.00000 219 -2.0037 2.00000 220 -1.9817 2.00000 221 -1.9332 2.00000 222 -1.8707 2.00000 223 -1.8457 2.00000 224 -1.8347 2.00000 225 -1.8311 2.00000 226 -1.7918 2.00000 227 -1.7316 2.00000 228 -1.6808 2.00000 229 -1.6559 2.00000 230 -1.6287 2.00000 231 -1.5921 2.00000 232 -1.5843 2.00000 233 -1.5718 2.00000 234 -1.5027 2.00000 235 -1.4433 2.00000 236 -1.4419 2.00000 237 -1.3932 2.00000 238 -1.3830 2.00000 239 -1.3650 2.00000 240 -1.3436 2.00000 241 -1.3383 2.00000 242 -1.3250 2.00000 243 -1.3181 2.00000 244 -1.2671 2.00000 245 -1.2549 2.00000 246 -1.2295 2.00000 247 -1.2149 2.00000 248 -1.1875 2.00000 249 -1.1622 2.00000 250 -1.1464 2.00000 251 -1.1077 2.00000 252 -1.0739 2.00000 253 -1.0633 2.00000 254 -1.0487 2.00000 255 -1.0258 2.00000 256 -0.9967 2.00000 257 -0.9808 2.00000 258 -0.9666 2.00000 259 -0.9625 2.00000 260 -0.9321 2.00000 261 -0.9191 2.00000 262 -0.8981 2.00000 263 -0.8866 2.00000 264 -0.8627 2.00000 265 -0.8198 2.00000 266 -0.7924 2.00000 267 -0.7824 2.00000 268 -0.7283 2.00000 269 -0.6889 2.00000 270 -0.6872 2.00000 271 -0.6544 2.00000 272 -0.6356 2.00000 273 -0.6307 2.00000 274 -0.6133 2.00000 275 -0.5751 2.00000 276 -0.5620 2.00000 277 -0.5009 2.00000 278 -0.4421 2.00000 279 -0.3808 2.00000 280 -0.3259 2.00000 281 5.2422 0.00000 282 5.3541 0.00000 283 5.3885 0.00000 284 6.0225 0.00000 285 6.4753 0.00000 286 6.6215 0.00000 287 6.8259 0.00000 288 6.8295 0.00000 289 7.0076 0.00000 290 7.0971 0.00000 291 7.1215 0.00000 292 7.1487 0.00000 293 7.1715 0.00000 294 7.3530 0.00000 295 7.3534 0.00000 296 7.3703 0.00000 297 7.3908 0.00000 298 7.4505 0.00000 299 7.5771 0.00000 300 7.5810 0.00000 301 7.6374 0.00000 302 7.6759 0.00000 303 7.7010 0.00000 304 7.7161 0.00000 305 7.7778 0.00000 306 7.8062 0.00000 307 7.8374 0.00000 308 7.8501 0.00000 309 7.8870 0.00000 310 7.8918 0.00000 311 7.9417 0.00000 312 7.9576 0.00000 313 8.0287 0.00000 314 8.0299 0.00000 315 8.1076 0.00000 316 8.1085 0.00000 317 8.1665 0.00000 318 8.1824 0.00000 319 8.2027 0.00000 320 8.2117 0.00000 321 8.2293 0.00000 322 8.2616 0.00000 323 8.3764 0.00000 324 8.3942 0.00000 325 8.3963 0.00000 326 8.4243 0.00000 327 8.4609 0.00000 328 8.4910 0.00000 329 8.5072 0.00000 330 8.5329 0.00000 331 8.5674 0.00000 332 8.6200 0.00000 333 8.6975 0.00000 334 8.7418 0.00000 335 8.7548 0.00000 336 8.7579 0.00000 337 8.7826 0.00000 338 8.8073 0.00000 339 8.8106 0.00000 340 8.8342 0.00000 341 8.8442 0.00000 342 8.9143 0.00000 343 8.9419 0.00000 344 9.0086 0.00000 345 9.0426 0.00000 346 9.0522 0.00000 347 9.0578 0.00000 348 9.1037 0.00000 349 9.1319 0.00000 350 9.1942 0.00000 351 9.2994 0.00000 352 9.3027 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1141 2.00000 2 -28.1141 2.00000 3 -27.6123 2.00000 4 -27.6121 2.00000 5 -27.5562 2.00000 6 -27.5561 2.00000 7 -27.5496 2.00000 8 -27.5495 2.00000 9 -23.5763 2.00000 10 -23.5664 2.00000 11 -23.5012 2.00000 12 -23.4976 2.00000 13 -23.0448 2.00000 14 -23.0399 2.00000 15 -22.9876 2.00000 16 -22.9832 2.00000 17 -19.9284 2.00000 18 -19.9073 2.00000 19 -19.8537 2.00000 20 -19.8484 2.00000 21 -19.7969 2.00000 22 -19.7955 2.00000 23 -19.7626 2.00000 24 -19.7125 2.00000 25 -19.6816 2.00000 26 -19.6751 2.00000 27 -19.6401 2.00000 28 -19.6392 2.00000 29 -19.6316 2.00000 30 -19.6235 2.00000 31 -19.5831 2.00000 32 -19.5787 2.00000 33 -19.5635 2.00000 34 -19.5545 2.00000 35 -19.5486 2.00000 36 -19.4883 2.00000 37 -19.3684 2.00000 38 -19.3521 2.00000 39 -19.3275 2.00000 40 -19.3138 2.00000 41 -19.3111 2.00000 42 -19.3070 2.00000 43 -19.2585 2.00000 44 -19.2503 2.00000 45 -19.2436 2.00000 46 -19.2195 2.00000 47 -19.2001 2.00000 48 -19.1942 2.00000 49 -19.1638 2.00000 50 -19.1470 2.00000 51 -18.9034 2.00000 52 -18.8623 2.00000 53 -18.8424 2.00000 54 -18.8258 2.00000 55 -18.8134 2.00000 56 -18.7988 2.00000 57 -18.7784 2.00000 58 -18.7754 2.00000 59 -18.7372 2.00000 60 -18.7261 2.00000 61 -18.6856 2.00000 62 -18.6698 2.00000 63 -13.4828 2.00000 64 -13.4826 2.00000 65 -13.1159 2.00000 66 -13.1126 2.00000 67 -12.9068 2.00000 68 -12.9034 2.00000 69 -12.7649 2.00000 70 -12.7606 2.00000 71 -11.6350 2.00000 72 -11.6347 2.00000 73 -11.6133 2.00000 74 -11.6115 2.00000 75 -11.5777 2.00000 76 -11.5771 2.00000 77 -11.1727 2.00000 78 -11.1649 2.00000 79 -11.1504 2.00000 80 -11.1430 2.00000 81 -11.1290 2.00000 82 -11.1273 2.00000 83 -11.1212 2.00000 84 -11.1108 2.00000 85 -11.1003 2.00000 86 -11.0945 2.00000 87 -11.0776 2.00000 88 -11.0750 2.00000 89 -11.0503 2.00000 90 -11.0499 2.00000 91 -11.0484 2.00000 92 -11.0463 2.00000 93 -11.0372 2.00000 94 -11.0360 2.00000 95 -9.5683 2.00000 96 -9.3751 2.00000 97 -9.3302 2.00000 98 -9.1516 2.00000 99 -9.0026 2.00000 100 -8.8029 2.00000 101 -8.7954 2.00000 102 -8.6516 2.00000 103 -8.0256 2.00000 104 -7.9822 2.00000 105 -7.8212 2.00000 106 -7.7680 2.00000 107 -7.7566 2.00000 108 -7.7500 2.00000 109 -7.6991 2.00000 110 -7.6883 2.00000 111 -7.5733 2.00000 112 -7.5529 2.00000 113 -7.5237 2.00000 114 -7.5188 2.00000 115 -7.4715 2.00000 116 -7.4454 2.00000 117 -7.4299 2.00000 118 -7.3865 2.00000 119 -7.3479 2.00000 120 -7.3048 2.00000 121 -7.2895 2.00000 122 -7.2619 2.00000 123 -7.1325 2.00000 124 -7.1295 2.00000 125 -7.0534 2.00000 126 -6.9669 2.00000 127 -6.9586 2.00000 128 -6.9502 2.00000 129 -6.7797 2.00000 130 -6.7467 2.00000 131 -6.6830 2.00000 132 -6.6591 2.00000 133 -6.6471 2.00000 134 -6.6017 2.00000 135 -6.5948 2.00000 136 -6.5052 2.00000 137 -6.4534 2.00000 138 -6.3301 2.00000 139 -6.2734 2.00000 140 -6.2593 2.00000 141 -6.2379 2.00000 142 -6.1631 2.00000 143 -6.1431 2.00000 144 -6.0753 2.00000 145 -5.9062 2.00000 146 -5.8887 2.00000 147 -5.7235 2.00000 148 -5.6673 2.00000 149 -5.4351 2.00000 150 -5.3680 2.00000 151 -5.2028 2.00000 152 -5.1940 2.00000 153 -5.0486 2.00000 154 -4.9637 2.00000 155 -4.9315 2.00000 156 -4.7952 2.00000 157 -4.7714 2.00000 158 -4.7688 2.00000 159 -4.6695 2.00000 160 -4.6542 2.00000 161 -4.6078 2.00000 162 -4.5829 2.00000 163 -4.5234 2.00000 164 -4.4300 2.00000 165 -4.3307 2.00000 166 -4.2884 2.00000 167 -4.2355 2.00000 168 -4.2035 2.00000 169 -3.8914 2.00000 170 -3.8700 2.00000 171 -3.8141 2.00000 172 -3.7735 2.00000 173 -3.6786 2.00000 174 -3.6727 2.00000 175 -3.6049 2.00000 176 -3.5574 2.00000 177 -3.4165 2.00000 178 -3.3757 2.00000 179 -3.3400 2.00000 180 -3.3254 2.00000 181 -3.2878 2.00000 182 -3.2756 2.00000 183 -3.2614 2.00000 184 -3.2319 2.00000 185 -3.2096 2.00000 186 -3.1947 2.00000 187 -3.1754 2.00000 188 -3.1717 2.00000 189 -3.1542 2.00000 190 -3.1411 2.00000 191 -3.0635 2.00000 192 -3.0575 2.00000 193 -3.0233 2.00000 194 -3.0149 2.00000 195 -2.8886 2.00000 196 -2.8570 2.00000 197 -2.8499 2.00000 198 -2.8391 2.00000 199 -2.8221 2.00000 200 -2.7668 2.00000 201 -2.7221 2.00000 202 -2.6846 2.00000 203 -2.5722 2.00000 204 -2.5683 2.00000 205 -2.5671 2.00000 206 -2.5548 2.00000 207 -2.4841 2.00000 208 -2.4840 2.00000 209 -2.3661 2.00000 210 -2.3408 2.00000 211 -2.2809 2.00000 212 -2.2759 2.00000 213 -2.2759 2.00000 214 -2.2428 2.00000 215 -2.2229 2.00000 216 -2.2154 2.00000 217 -2.1831 2.00000 218 -2.0961 2.00000 219 -1.9953 2.00000 220 -1.9522 2.00000 221 -1.8713 2.00000 222 -1.8706 2.00000 223 -1.8223 2.00000 224 -1.7996 2.00000 225 -1.7982 2.00000 226 -1.7551 2.00000 227 -1.7539 2.00000 228 -1.6919 2.00000 229 -1.6343 2.00000 230 -1.6169 2.00000 231 -1.5949 2.00000 232 -1.5809 2.00000 233 -1.5643 2.00000 234 -1.5356 2.00000 235 -1.4525 2.00000 236 -1.4511 2.00000 237 -1.4299 2.00000 238 -1.3729 2.00000 239 -1.3703 2.00000 240 -1.3350 2.00000 241 -1.3181 2.00000 242 -1.3078 2.00000 243 -1.2786 2.00000 244 -1.2776 2.00000 245 -1.2693 2.00000 246 -1.2327 2.00000 247 -1.2273 2.00000 248 -1.2055 2.00000 249 -1.1473 2.00000 250 -1.1292 2.00000 251 -1.0994 2.00000 252 -1.0776 2.00000 253 -1.0673 2.00000 254 -1.0626 2.00000 255 -1.0427 2.00000 256 -1.0082 2.00000 257 -0.9970 2.00000 258 -0.9820 2.00000 259 -0.9775 2.00000 260 -0.9725 2.00000 261 -0.9024 2.00000 262 -0.8971 2.00000 263 -0.8963 2.00000 264 -0.8942 2.00000 265 -0.8310 2.00000 266 -0.8308 2.00000 267 -0.7878 2.00000 268 -0.7336 2.00000 269 -0.7246 2.00000 270 -0.6649 2.00000 271 -0.6641 2.00000 272 -0.6400 2.00000 273 -0.6202 2.00000 274 -0.6099 2.00000 275 -0.5777 2.00000 276 -0.5541 2.00000 277 -0.4700 2.00000 278 -0.4622 2.00000 279 -0.3769 2.00000 280 -0.3292 2.00000 281 5.1977 0.00000 282 5.4511 0.00000 283 6.1938 0.00000 284 6.2305 0.00000 285 6.3125 0.00000 286 6.3336 0.00000 287 6.6795 0.00000 288 6.6921 0.00000 289 6.8081 0.00000 290 6.8267 0.00000 291 7.0313 0.00000 292 7.0883 0.00000 293 7.1599 0.00000 294 7.1870 0.00000 295 7.1882 0.00000 296 7.2810 0.00000 297 7.2941 0.00000 298 7.3984 0.00000 299 7.5229 0.00000 300 7.6006 0.00000 301 7.6241 0.00000 302 7.6431 0.00000 303 7.6831 0.00000 304 7.7321 0.00000 305 7.7741 0.00000 306 7.8692 0.00000 307 7.8943 0.00000 308 7.9204 0.00000 309 7.9308 0.00000 310 7.9771 0.00000 311 8.0010 0.00000 312 8.0543 0.00000 313 8.0562 0.00000 314 8.0825 0.00000 315 8.1027 0.00000 316 8.1098 0.00000 317 8.1840 0.00000 318 8.1843 0.00000 319 8.2350 0.00000 320 8.2560 0.00000 321 8.2610 0.00000 322 8.2887 0.00000 323 8.3179 0.00000 324 8.3559 0.00000 325 8.4611 0.00000 326 8.4748 0.00000 327 8.5402 0.00000 328 8.5616 0.00000 329 8.5671 0.00000 330 8.5985 0.00000 331 8.6409 0.00000 332 8.6834 0.00000 333 8.7168 0.00000 334 8.7298 0.00000 335 8.7412 0.00000 336 8.7440 0.00000 337 8.8350 0.00000 338 8.8835 0.00000 339 8.9167 0.00000 340 8.9470 0.00000 341 8.9789 0.00000 342 8.9984 0.00000 343 8.9993 0.00000 344 9.0205 0.00000 345 9.0271 0.00000 346 9.1176 0.00000 347 9.1365 0.00000 348 9.1627 0.00000 349 9.1643 0.00000 350 9.1884 0.00000 351 9.2166 0.00000 352 9.2713 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1141 2.00000 2 -28.1141 2.00000 3 -27.6122 2.00000 4 -27.6122 2.00000 5 -27.5561 2.00000 6 -27.5561 2.00000 7 -27.5496 2.00000 8 -27.5496 2.00000 9 -23.5756 2.00000 10 -23.5672 2.00000 11 -23.5021 2.00000 12 -23.4968 2.00000 13 -23.0455 2.00000 14 -23.0394 2.00000 15 -22.9871 2.00000 16 -22.9839 2.00000 17 -19.9233 2.00000 18 -19.9136 2.00000 19 -19.8517 2.00000 20 -19.8481 2.00000 21 -19.7982 2.00000 22 -19.7979 2.00000 23 -19.7566 2.00000 24 -19.7231 2.00000 25 -19.6787 2.00000 26 -19.6702 2.00000 27 -19.6391 2.00000 28 -19.6376 2.00000 29 -19.6295 2.00000 30 -19.6276 2.00000 31 -19.5926 2.00000 32 -19.5776 2.00000 33 -19.5577 2.00000 34 -19.5547 2.00000 35 -19.5499 2.00000 36 -19.4881 2.00000 37 -19.3671 2.00000 38 -19.3530 2.00000 39 -19.3276 2.00000 40 -19.3123 2.00000 41 -19.3123 2.00000 42 -19.3069 2.00000 43 -19.2541 2.00000 44 -19.2501 2.00000 45 -19.2483 2.00000 46 -19.2239 2.00000 47 -19.2025 2.00000 48 -19.1878 2.00000 49 -19.1603 2.00000 50 -19.1508 2.00000 51 -18.9040 2.00000 52 -18.8623 2.00000 53 -18.8425 2.00000 54 -18.8262 2.00000 55 -18.8137 2.00000 56 -18.7981 2.00000 57 -18.7777 2.00000 58 -18.7757 2.00000 59 -18.7376 2.00000 60 -18.7262 2.00000 61 -18.6859 2.00000 62 -18.6698 2.00000 63 -13.4833 2.00000 64 -13.4821 2.00000 65 -13.1159 2.00000 66 -13.1125 2.00000 67 -12.9053 2.00000 68 -12.9049 2.00000 69 -12.7627 2.00000 70 -12.7626 2.00000 71 -11.6353 2.00000 72 -11.6348 2.00000 73 -11.6128 2.00000 74 -11.6120 2.00000 75 -11.5774 2.00000 76 -11.5773 2.00000 77 -11.1695 2.00000 78 -11.1694 2.00000 79 -11.1473 2.00000 80 -11.1470 2.00000 81 -11.1249 2.00000 82 -11.1241 2.00000 83 -11.1207 2.00000 84 -11.1195 2.00000 85 -11.0959 2.00000 86 -11.0957 2.00000 87 -11.0767 2.00000 88 -11.0765 2.00000 89 -11.0497 2.00000 90 -11.0495 2.00000 91 -11.0481 2.00000 92 -11.0481 2.00000 93 -11.0365 2.00000 94 -11.0363 2.00000 95 -9.5675 2.00000 96 -9.3758 2.00000 97 -9.3310 2.00000 98 -9.1522 2.00000 99 -8.9937 2.00000 100 -8.8129 2.00000 101 -8.7965 2.00000 102 -8.6484 2.00000 103 -8.0063 2.00000 104 -7.9971 2.00000 105 -7.8153 2.00000 106 -7.7840 2.00000 107 -7.7610 2.00000 108 -7.7311 2.00000 109 -7.6906 2.00000 110 -7.6465 2.00000 111 -7.6380 2.00000 112 -7.5757 2.00000 113 -7.5258 2.00000 114 -7.5222 2.00000 115 -7.4635 2.00000 116 -7.4244 2.00000 117 -7.4202 2.00000 118 -7.3955 2.00000 119 -7.3456 2.00000 120 -7.3244 2.00000 121 -7.2730 2.00000 122 -7.2483 2.00000 123 -7.1411 2.00000 124 -7.1246 2.00000 125 -7.0744 2.00000 126 -6.9502 2.00000 127 -6.9410 2.00000 128 -6.9317 2.00000 129 -6.8243 2.00000 130 -6.7503 2.00000 131 -6.7067 2.00000 132 -6.6718 2.00000 133 -6.6409 2.00000 134 -6.5843 2.00000 135 -6.5803 2.00000 136 -6.5139 2.00000 137 -6.4339 2.00000 138 -6.3030 2.00000 139 -6.2982 2.00000 140 -6.2547 2.00000 141 -6.2431 2.00000 142 -6.1591 2.00000 143 -6.1550 2.00000 144 -6.0749 2.00000 145 -5.9063 2.00000 146 -5.8890 2.00000 147 -5.7044 2.00000 148 -5.6877 2.00000 149 -5.4049 2.00000 150 -5.3779 2.00000 151 -5.2266 2.00000 152 -5.2014 2.00000 153 -5.0216 2.00000 154 -5.0116 2.00000 155 -4.8617 2.00000 156 -4.8236 2.00000 157 -4.7615 2.00000 158 -4.7206 2.00000 159 -4.7173 2.00000 160 -4.6703 2.00000 161 -4.6050 2.00000 162 -4.5787 2.00000 163 -4.4910 2.00000 164 -4.4772 2.00000 165 -4.3303 2.00000 166 -4.2941 2.00000 167 -4.2440 2.00000 168 -4.1964 2.00000 169 -3.9010 2.00000 170 -3.8668 2.00000 171 -3.8181 2.00000 172 -3.7648 2.00000 173 -3.6765 2.00000 174 -3.6717 2.00000 175 -3.5971 2.00000 176 -3.5488 2.00000 177 -3.4051 2.00000 178 -3.4010 2.00000 179 -3.3352 2.00000 180 -3.3321 2.00000 181 -3.3072 2.00000 182 -3.2800 2.00000 183 -3.2576 2.00000 184 -3.2331 2.00000 185 -3.2307 2.00000 186 -3.1830 2.00000 187 -3.1704 2.00000 188 -3.1518 2.00000 189 -3.1267 2.00000 190 -3.1262 2.00000 191 -3.0837 2.00000 192 -3.0363 2.00000 193 -3.0317 2.00000 194 -3.0155 2.00000 195 -2.8884 2.00000 196 -2.8484 2.00000 197 -2.8292 2.00000 198 -2.8279 2.00000 199 -2.7999 2.00000 200 -2.7890 2.00000 201 -2.7302 2.00000 202 -2.7239 2.00000 203 -2.5788 2.00000 204 -2.5754 2.00000 205 -2.5633 2.00000 206 -2.5569 2.00000 207 -2.4839 2.00000 208 -2.4810 2.00000 209 -2.3420 2.00000 210 -2.3100 2.00000 211 -2.3025 2.00000 212 -2.2948 2.00000 213 -2.2647 2.00000 214 -2.2346 2.00000 215 -2.2312 2.00000 216 -2.2303 2.00000 217 -2.1791 2.00000 218 -2.1141 2.00000 219 -2.0034 2.00000 220 -1.9512 2.00000 221 -1.8790 2.00000 222 -1.8524 2.00000 223 -1.8378 2.00000 224 -1.8119 2.00000 225 -1.7900 2.00000 226 -1.7566 2.00000 227 -1.7409 2.00000 228 -1.7104 2.00000 229 -1.6362 2.00000 230 -1.6288 2.00000 231 -1.5920 2.00000 232 -1.5782 2.00000 233 -1.5357 2.00000 234 -1.5261 2.00000 235 -1.4685 2.00000 236 -1.4399 2.00000 237 -1.4233 2.00000 238 -1.3835 2.00000 239 -1.3597 2.00000 240 -1.3405 2.00000 241 -1.3353 2.00000 242 -1.2931 2.00000 243 -1.2768 2.00000 244 -1.2741 2.00000 245 -1.2674 2.00000 246 -1.2431 2.00000 247 -1.2154 2.00000 248 -1.1911 2.00000 249 -1.1889 2.00000 250 -1.1150 2.00000 251 -1.1068 2.00000 252 -1.1002 2.00000 253 -1.0537 2.00000 254 -1.0515 2.00000 255 -1.0450 2.00000 256 -1.0197 2.00000 257 -1.0013 2.00000 258 -0.9702 2.00000 259 -0.9656 2.00000 260 -0.9490 2.00000 261 -0.9205 2.00000 262 -0.9121 2.00000 263 -0.8987 2.00000 264 -0.8928 2.00000 265 -0.8147 2.00000 266 -0.8108 2.00000 267 -0.7860 2.00000 268 -0.7290 2.00000 269 -0.7200 2.00000 270 -0.6669 2.00000 271 -0.6639 2.00000 272 -0.6415 2.00000 273 -0.6326 2.00000 274 -0.6197 2.00000 275 -0.5721 2.00000 276 -0.5653 2.00000 277 -0.5189 2.00000 278 -0.3892 2.00000 279 -0.3815 2.00000 280 -0.3580 2.00000 281 5.3936 0.00000 282 5.6470 0.00000 283 5.7478 0.00000 284 5.8891 0.00000 285 6.4169 0.00000 286 6.4473 0.00000 287 6.5829 0.00000 288 6.6428 0.00000 289 6.8579 0.00000 290 6.9078 0.00000 291 7.0546 0.00000 292 7.1297 0.00000 293 7.1839 0.00000 294 7.2104 0.00000 295 7.2416 0.00000 296 7.3738 0.00000 297 7.4096 0.00000 298 7.4652 0.00000 299 7.5007 0.00000 300 7.5754 0.00000 301 7.5969 0.00000 302 7.6536 0.00000 303 7.7035 0.00000 304 7.7633 0.00000 305 7.8316 0.00000 306 7.8456 0.00000 307 7.8628 0.00000 308 7.8765 0.00000 309 7.9355 0.00000 310 7.9404 0.00000 311 7.9614 0.00000 312 7.9636 0.00000 313 8.0532 0.00000 314 8.0718 0.00000 315 8.1000 0.00000 316 8.1061 0.00000 317 8.1309 0.00000 318 8.1410 0.00000 319 8.2432 0.00000 320 8.2707 0.00000 321 8.3287 0.00000 322 8.3428 0.00000 323 8.3745 0.00000 324 8.3768 0.00000 325 8.3978 0.00000 326 8.4641 0.00000 327 8.5004 0.00000 328 8.5243 0.00000 329 8.5779 0.00000 330 8.5891 0.00000 331 8.6116 0.00000 332 8.6254 0.00000 333 8.6748 0.00000 334 8.7220 0.00000 335 8.7330 0.00000 336 8.7572 0.00000 337 8.8280 0.00000 338 8.8466 0.00000 339 8.9210 0.00000 340 8.9382 0.00000 341 8.9581 0.00000 342 9.0015 0.00000 343 9.0113 0.00000 344 9.0276 0.00000 345 9.0727 0.00000 346 9.1024 0.00000 347 9.1218 0.00000 348 9.1316 0.00000 349 9.2166 0.00000 350 9.2215 0.00000 351 9.2288 0.00000 352 9.2854 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1141 2.00000 2 -28.1141 2.00000 3 -27.6123 2.00000 4 -27.6121 2.00000 5 -27.5562 2.00000 6 -27.5561 2.00000 7 -27.5496 2.00000 8 -27.5495 2.00000 9 -23.5748 2.00000 10 -23.5679 2.00000 11 -23.5030 2.00000 12 -23.4960 2.00000 13 -23.0460 2.00000 14 -23.0387 2.00000 15 -22.9865 2.00000 16 -22.9845 2.00000 17 -19.9299 2.00000 18 -19.9046 2.00000 19 -19.8523 2.00000 20 -19.8479 2.00000 21 -19.8032 2.00000 22 -19.7949 2.00000 23 -19.7511 2.00000 24 -19.7313 2.00000 25 -19.6791 2.00000 26 -19.6621 2.00000 27 -19.6446 2.00000 28 -19.6401 2.00000 29 -19.6297 2.00000 30 -19.6281 2.00000 31 -19.5888 2.00000 32 -19.5765 2.00000 33 -19.5557 2.00000 34 -19.5545 2.00000 35 -19.5544 2.00000 36 -19.4878 2.00000 37 -19.3646 2.00000 38 -19.3539 2.00000 39 -19.3281 2.00000 40 -19.3174 2.00000 41 -19.3096 2.00000 42 -19.3043 2.00000 43 -19.2537 2.00000 44 -19.2502 2.00000 45 -19.2454 2.00000 46 -19.2316 2.00000 47 -19.2035 2.00000 48 -19.1810 2.00000 49 -19.1584 2.00000 50 -19.1548 2.00000 51 -18.9034 2.00000 52 -18.8633 2.00000 53 -18.8425 2.00000 54 -18.8268 2.00000 55 -18.8140 2.00000 56 -18.7974 2.00000 57 -18.7770 2.00000 58 -18.7758 2.00000 59 -18.7377 2.00000 60 -18.7262 2.00000 61 -18.6862 2.00000 62 -18.6698 2.00000 63 -13.4840 2.00000 64 -13.4815 2.00000 65 -13.1158 2.00000 66 -13.1123 2.00000 67 -12.9063 2.00000 68 -12.9038 2.00000 69 -12.7649 2.00000 70 -12.7604 2.00000 71 -11.6356 2.00000 72 -11.6348 2.00000 73 -11.6141 2.00000 74 -11.6107 2.00000 75 -11.5775 2.00000 76 -11.5772 2.00000 77 -11.1724 2.00000 78 -11.1652 2.00000 79 -11.1508 2.00000 80 -11.1425 2.00000 81 -11.1284 2.00000 82 -11.1282 2.00000 83 -11.1205 2.00000 84 -11.1123 2.00000 85 -11.1012 2.00000 86 -11.0941 2.00000 87 -11.0778 2.00000 88 -11.0745 2.00000 89 -11.0507 2.00000 90 -11.0507 2.00000 91 -11.0481 2.00000 92 -11.0459 2.00000 93 -11.0370 2.00000 94 -11.0356 2.00000 95 -9.5635 2.00000 96 -9.3802 2.00000 97 -9.3310 2.00000 98 -9.1533 2.00000 99 -8.9869 2.00000 100 -8.8147 2.00000 101 -8.8050 2.00000 102 -8.6437 2.00000 103 -8.0199 2.00000 104 -7.9626 2.00000 105 -7.8168 2.00000 106 -7.8146 2.00000 107 -7.7581 2.00000 108 -7.7222 2.00000 109 -7.6904 2.00000 110 -7.6788 2.00000 111 -7.5959 2.00000 112 -7.5613 2.00000 113 -7.5419 2.00000 114 -7.4950 2.00000 115 -7.4679 2.00000 116 -7.4455 2.00000 117 -7.4254 2.00000 118 -7.4056 2.00000 119 -7.3610 2.00000 120 -7.3149 2.00000 121 -7.2871 2.00000 122 -7.2141 2.00000 123 -7.1609 2.00000 124 -7.1313 2.00000 125 -7.0473 2.00000 126 -6.9443 2.00000 127 -6.9421 2.00000 128 -6.9294 2.00000 129 -6.8409 2.00000 130 -6.7559 2.00000 131 -6.7039 2.00000 132 -6.6769 2.00000 133 -6.6583 2.00000 134 -6.5927 2.00000 135 -6.5586 2.00000 136 -6.5084 2.00000 137 -6.4245 2.00000 138 -6.3065 2.00000 139 -6.2900 2.00000 140 -6.2562 2.00000 141 -6.2424 2.00000 142 -6.1840 2.00000 143 -6.1359 2.00000 144 -6.0734 2.00000 145 -5.9234 2.00000 146 -5.8656 2.00000 147 -5.7145 2.00000 148 -5.6920 2.00000 149 -5.4165 2.00000 150 -5.3261 2.00000 151 -5.2614 2.00000 152 -5.1972 2.00000 153 -5.0494 2.00000 154 -4.9980 2.00000 155 -4.8982 2.00000 156 -4.7769 2.00000 157 -4.7364 2.00000 158 -4.7185 2.00000 159 -4.7046 2.00000 160 -4.6885 2.00000 161 -4.6104 2.00000 162 -4.5740 2.00000 163 -4.5413 2.00000 164 -4.4571 2.00000 165 -4.3219 2.00000 166 -4.3040 2.00000 167 -4.2444 2.00000 168 -4.1992 2.00000 169 -3.9039 2.00000 170 -3.8615 2.00000 171 -3.8253 2.00000 172 -3.7610 2.00000 173 -3.6858 2.00000 174 -3.6735 2.00000 175 -3.5518 2.00000 176 -3.5442 2.00000 177 -3.4269 2.00000 178 -3.4042 2.00000 179 -3.3374 2.00000 180 -3.3117 2.00000 181 -3.3033 2.00000 182 -3.2939 2.00000 183 -3.2733 2.00000 184 -3.2353 2.00000 185 -3.2157 2.00000 186 -3.1800 2.00000 187 -3.1527 2.00000 188 -3.1406 2.00000 189 -3.1272 2.00000 190 -3.1202 2.00000 191 -3.0789 2.00000 192 -3.0694 2.00000 193 -3.0588 2.00000 194 -3.0119 2.00000 195 -2.8879 2.00000 196 -2.8801 2.00000 197 -2.8300 2.00000 198 -2.7889 2.00000 199 -2.7855 2.00000 200 -2.7704 2.00000 201 -2.7312 2.00000 202 -2.7274 2.00000 203 -2.5928 2.00000 204 -2.5777 2.00000 205 -2.5614 2.00000 206 -2.5520 2.00000 207 -2.4734 2.00000 208 -2.4722 2.00000 209 -2.3863 2.00000 210 -2.3048 2.00000 211 -2.3018 2.00000 212 -2.2705 2.00000 213 -2.2602 2.00000 214 -2.2523 2.00000 215 -2.2439 2.00000 216 -2.2100 2.00000 217 -2.1614 2.00000 218 -2.1309 2.00000 219 -2.0114 2.00000 220 -1.9502 2.00000 221 -1.8826 2.00000 222 -1.8516 2.00000 223 -1.8417 2.00000 224 -1.8339 2.00000 225 -1.7829 2.00000 226 -1.7563 2.00000 227 -1.7336 2.00000 228 -1.7285 2.00000 229 -1.6317 2.00000 230 -1.6076 2.00000 231 -1.5932 2.00000 232 -1.5897 2.00000 233 -1.5410 2.00000 234 -1.5067 2.00000 235 -1.4465 2.00000 236 -1.4363 2.00000 237 -1.4217 2.00000 238 -1.3856 2.00000 239 -1.3840 2.00000 240 -1.3377 2.00000 241 -1.3289 2.00000 242 -1.3268 2.00000 243 -1.3206 2.00000 244 -1.2952 2.00000 245 -1.2505 2.00000 246 -1.2453 2.00000 247 -1.2230 2.00000 248 -1.1725 2.00000 249 -1.1547 2.00000 250 -1.1335 2.00000 251 -1.0861 2.00000 252 -1.0742 2.00000 253 -1.0733 2.00000 254 -1.0530 2.00000 255 -1.0174 2.00000 256 -0.9975 2.00000 257 -0.9863 2.00000 258 -0.9710 2.00000 259 -0.9670 2.00000 260 -0.9509 2.00000 261 -0.9479 2.00000 262 -0.9252 2.00000 263 -0.9077 2.00000 264 -0.8971 2.00000 265 -0.8210 2.00000 266 -0.7879 2.00000 267 -0.7841 2.00000 268 -0.7264 2.00000 269 -0.7076 2.00000 270 -0.6884 2.00000 271 -0.6630 2.00000 272 -0.6417 2.00000 273 -0.6374 2.00000 274 -0.6179 2.00000 275 -0.5795 2.00000 276 -0.5581 2.00000 277 -0.5104 2.00000 278 -0.4420 2.00000 279 -0.3706 2.00000 280 -0.3269 2.00000 281 5.4984 0.00000 282 5.6821 0.00000 283 5.8888 0.00000 284 5.8904 0.00000 285 6.1303 0.00000 286 6.1905 0.00000 287 6.3912 0.00000 288 6.7757 0.00000 289 6.9471 0.00000 290 6.9537 0.00000 291 7.1500 0.00000 292 7.1836 0.00000 293 7.2037 0.00000 294 7.2068 0.00000 295 7.3278 0.00000 296 7.3460 0.00000 297 7.4189 0.00000 298 7.4507 0.00000 299 7.5750 0.00000 300 7.5916 0.00000 301 7.6496 0.00000 302 7.6651 0.00000 303 7.7078 0.00000 304 7.7445 0.00000 305 7.7773 0.00000 306 7.8136 0.00000 307 7.8681 0.00000 308 7.8796 0.00000 309 7.8990 0.00000 310 7.9393 0.00000 311 7.9651 0.00000 312 8.0101 0.00000 313 8.0250 0.00000 314 8.0822 0.00000 315 8.1063 0.00000 316 8.1258 0.00000 317 8.1343 0.00000 318 8.1776 0.00000 319 8.1955 0.00000 320 8.2598 0.00000 321 8.2706 0.00000 322 8.3009 0.00000 323 8.3136 0.00000 324 8.3927 0.00000 325 8.4032 0.00000 326 8.4261 0.00000 327 8.5019 0.00000 328 8.5177 0.00000 329 8.5566 0.00000 330 8.6610 0.00000 331 8.6737 0.00000 332 8.6792 0.00000 333 8.7027 0.00000 334 8.7344 0.00000 335 8.7386 0.00000 336 8.8075 0.00000 337 8.8274 0.00000 338 8.8489 0.00000 339 8.8704 0.00000 340 8.9412 0.00000 341 8.9523 0.00000 342 8.9733 0.00000 343 8.9797 0.00000 344 9.0477 0.00000 345 9.0531 0.00000 346 9.0877 0.00000 347 9.1251 0.00000 348 9.1791 0.00000 349 9.2221 0.00000 350 9.2224 0.00000 351 9.2412 0.00000 352 9.2526 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.123 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.123 -2.142 -0.000 -0.002 -0.002 -0.000 -0.002 -0.002 -0.000 -0.000 -16.760 0.000 -0.000 -16.513 0.000 -0.000 -0.001 -0.002 0.000 -16.761 0.001 0.000 -16.514 0.001 -0.002 -0.002 -0.000 0.001 -16.762 -0.000 0.001 -16.515 -0.000 -0.000 -16.513 0.000 -0.000 -16.262 0.000 -0.000 -0.001 -0.002 0.000 -16.514 0.001 0.000 -16.263 0.001 -0.001 -0.002 -0.000 0.001 -16.515 -0.000 0.001 -16.265 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.020 -0.030 0.000 0.020 0.030 0.000 0.000 -0.000 -0.001 0.001 -0.007 0.216 0.000 0.092 0.033 0.000 -0.079 -0.017 0.000 0.000 0.003 0.000 -0.001 0.000 0.000 3.326 0.000 0.000 -1.300 0.000 0.000 0.032 0.015 0.000 0.000 0.000 -0.020 0.092 0.000 3.312 0.029 0.000 -1.302 -0.018 0.000 0.000 0.035 -0.016 -0.010 -0.030 0.033 0.000 0.029 3.176 0.000 -0.018 -1.177 0.000 0.000 -0.023 -0.013 -0.000 0.000 0.000 -1.300 0.000 0.000 1.284 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 0.020 -0.079 0.000 -1.302 -0.018 0.000 1.301 0.008 0.000 0.000 -0.028 0.016 0.009 0.030 -0.017 0.000 -0.018 -1.177 0.000 0.008 1.188 0.000 0.000 0.018 0.012 0.003 0.000 0.000 0.032 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 -0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.016 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.010 -0.000 0.000 0.009 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985335 Edisp (eV): -12.58319 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.28575 1156.28575 1156.28575 Ewald -5221.65952 -8177.80388 -7474.12823 -0.00000 0.00000 436.82641 Hartree 5996.67392 3910.67420 4284.80561 -0.00002 -0.00003 297.41976 E(xc) -2509.81397 -2513.74495 -2512.00089 0.00014 0.00002 1.20878 Local -9059.47061 -4197.64422 -5133.13610 0.00176 0.00006 -707.89814 n-local -688.35110 -695.91368 -691.19695 -0.01485 0.00068 -0.97536 augment 157.48432 168.65448 158.19809 -0.00125 0.00010 -1.09821 Kinetic 10182.70000 10363.82626 10224.82258 0.06215 -0.00038 -25.77660 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.86830 -14.45432 -13.70386 -0.00000 0.00000 0.39866 ------------------------------------------------------------------------------------- Total -0.01951 -0.12035 -0.05400 0.00000 0.00000 0.10530 in kB -0.02093 -0.12912 -0.05794 0.00000 0.00000 0.11298 external pressure = -0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.34 direct lattice vectors reciprocal lattice vectors 19.677371766 0.000000000 -0.083707794 0.050839214 -0.062319801 0.004564796 9.838685883 8.023132124 -0.041853897 0.000000000 0.124639603 0.000000000 -0.849644804 0.000000000 9.462695279 0.000449728 0.000000000 0.105718517 length of vectors 19.677549812 12.695359024 9.500763034 0.080555699 0.124639603 0.105719473 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.811E-06 0.553E+02 0.130E+03 0.132E-10 -.558E+02 0.698E+00 -.271E-19 0.556E+00 -.227E-02 -.171E-06 -.341E-02 0.130E+03 -.811E-06 -.553E+02 -.130E+03 -.774E-11 0.558E+02 -.698E+00 0.271E-19 -.556E+00 0.227E-02 0.171E-06 0.341E-02 -.134E+03 -.215E-05 0.518E+02 0.133E+03 -.161E-10 -.524E+02 0.112E+01 0.339E-20 0.517E+00 0.408E-02 0.886E-07 -.263E-02 0.134E+03 0.215E-05 -.518E+02 -.133E+03 0.186E-10 0.524E+02 -.112E+01 -.339E-20 -.517E+00 -.408E-02 -.886E-07 0.263E-02 -.332E+02 -.761E+02 -.647E+02 0.327E+02 0.754E+02 0.654E+02 0.432E+00 0.599E+00 -.578E+00 -.177E-02 0.962E-05 0.137E-02 0.332E+02 -.761E+02 0.647E+02 -.327E+02 0.754E+02 -.654E+02 -.432E+00 0.599E+00 0.578E+00 0.177E-02 0.979E-05 -.137E-02 0.332E+02 0.761E+02 0.647E+02 -.327E+02 -.754E+02 -.654E+02 -.432E+00 -.599E+00 0.578E+00 0.177E-02 -.962E-05 -.137E-02 -.332E+02 0.761E+02 -.647E+02 0.327E+02 -.754E+02 0.654E+02 0.432E+00 -.599E+00 -.578E+00 -.177E-02 -.979E-05 0.137E-02 -.755E-12 0.621E-13 -.199E-11 0.953E-13 -.205E-11 -.320E-12 0.252E-28 0.000E+00 0.000E+00 -.809E-12 0.630E-12 -.100E-11 -.877E-14 0.132E-12 0.231E-13 0.323E-12 0.308E-12 -.439E-12 -.126E-28 0.000E+00 0.000E+00 -.110E-11 -.229E-12 0.936E-12 -.360E-13 -.659E-13 -.195E-13 -.649E-12 0.404E-13 0.398E-12 0.757E-28 0.000E+00 0.202E-27 0.927E-12 0.699E-13 -.134E-11 -.404E-12 -.315E-12 0.188E-11 -.212E-11 -.115E-11 0.137E-11 0.820E-28 0.000E+00 0.000E+00 0.303E-12 -.384E-12 0.156E-12 -.171E+01 0.503E+01 0.764E+01 0.166E+01 -.495E+01 -.840E+01 0.531E-01 -.743E-01 0.737E+00 0.101E-02 0.901E-03 -.545E-03 0.171E+01 0.503E+01 -.764E+01 -.166E+01 -.495E+01 0.840E+01 -.531E-01 -.743E-01 -.737E+00 -.101E-02 0.901E-03 0.545E-03 0.171E+01 -.503E+01 -.764E+01 -.166E+01 0.495E+01 0.840E+01 -.531E-01 0.743E-01 -.737E+00 -.101E-02 -.901E-03 0.545E-03 -.171E+01 -.503E+01 0.764E+01 0.166E+01 0.495E+01 -.840E+01 0.531E-01 0.743E-01 0.737E+00 0.101E-02 -.901E-03 -.545E-03 -.641E+02 -.547E+01 -.127E+01 0.633E+02 0.397E+01 0.258E+01 0.868E+00 0.151E+01 -.132E+01 -.430E-02 0.121E-03 -.296E-02 0.641E+02 -.547E+01 0.127E+01 -.633E+02 0.397E+01 -.258E+01 -.868E+00 0.151E+01 0.132E+01 0.430E-02 0.121E-03 0.296E-02 0.641E+02 0.547E+01 0.127E+01 -.633E+02 -.397E+01 -.258E+01 -.868E+00 -.151E+01 0.132E+01 0.430E-02 -.121E-03 0.296E-02 -.641E+02 0.547E+01 -.127E+01 0.633E+02 -.397E+01 0.258E+01 0.868E+00 -.151E+01 -.132E+01 -.430E-02 -.121E-03 -.296E-02 0.391E+02 0.510E+01 0.739E+01 -.413E+02 -.499E+01 -.665E+01 0.211E+01 -.123E+00 -.733E+00 0.206E-02 0.789E-02 -.513E-02 -.391E+02 0.510E+01 -.739E+01 0.413E+02 -.499E+01 0.665E+01 -.211E+01 -.123E+00 0.733E+00 -.206E-02 0.789E-02 0.513E-02 -.391E+02 -.510E+01 -.739E+01 0.413E+02 0.499E+01 0.665E+01 -.211E+01 0.123E+00 0.733E+00 -.206E-02 -.789E-02 0.513E-02 0.391E+02 -.510E+01 0.739E+01 -.413E+02 0.499E+01 -.665E+01 0.211E+01 0.123E+00 -.733E+00 0.206E-02 -.789E-02 -.513E-02 0.280E+02 -.563E-05 -.583E+02 -.285E+02 -.821E-11 0.586E+02 0.491E+00 0.542E-19 -.269E+00 -.625E-04 0.918E-07 0.107E-02 -.280E+02 0.563E-05 0.583E+02 0.285E+02 0.101E-10 -.586E+02 -.491E+00 -.542E-19 0.269E+00 0.625E-04 -.918E-07 -.107E-02 0.159E+02 -.116E-05 0.826E+02 -.161E+02 -.136E-10 -.832E+02 0.170E+00 0.000E+00 0.612E+00 -.407E-02 0.511E-06 -.620E-03 -.159E+02 0.116E-05 -.826E+02 0.161E+02 0.147E-10 0.832E+02 -.170E+00 0.000E+00 -.612E+00 0.407E-02 -.511E-06 0.620E-03 0.228E+02 -.837E+02 0.311E+02 -.230E+02 0.839E+02 -.315E+02 0.244E+00 -.164E+00 0.390E+00 -.297E-02 0.206E-02 -.976E-03 -.228E+02 -.837E+02 -.311E+02 0.230E+02 0.839E+02 0.315E+02 -.244E+00 -.164E+00 -.390E+00 0.297E-02 0.206E-02 0.976E-03 -.228E+02 0.837E+02 -.311E+02 0.230E+02 -.839E+02 0.315E+02 -.244E+00 0.164E+00 -.390E+00 0.297E-02 -.206E-02 0.976E-03 0.228E+02 0.837E+02 0.311E+02 -.230E+02 -.839E+02 -.315E+02 0.244E+00 0.164E+00 0.390E+00 -.297E-02 -.206E-02 -.976E-03 0.319E+02 -.206E+03 0.101E+03 -.422E+02 0.241E+03 -.120E+03 0.103E+02 -.349E+02 0.197E+02 -.360E-02 0.658E-02 -.587E-04 -.319E+02 -.206E+03 -.101E+03 0.422E+02 0.241E+03 0.120E+03 -.103E+02 -.349E+02 -.197E+02 0.360E-02 0.658E-02 0.586E-04 -.319E+02 0.206E+03 -.101E+03 0.422E+02 -.241E+03 0.120E+03 -.103E+02 0.349E+02 -.197E+02 0.360E-02 -.658E-02 0.587E-04 0.319E+02 0.206E+03 0.101E+03 -.422E+02 -.241E+03 -.120E+03 0.103E+02 0.349E+02 0.197E+02 -.360E-02 -.658E-02 -.586E-04 -.382E+01 0.219E+03 0.126E+03 -.579E+01 -.253E+03 -.148E+03 0.963E+01 0.346E+02 0.224E+02 0.236E-03 0.274E-02 0.730E-03 0.382E+01 0.219E+03 -.126E+03 0.579E+01 -.253E+03 0.148E+03 -.963E+01 0.346E+02 -.224E+02 -.236E-03 0.274E-02 -.730E-03 0.382E+01 -.219E+03 -.126E+03 0.579E+01 0.253E+03 0.148E+03 -.963E+01 -.346E+02 -.224E+02 -.236E-03 -.274E-02 -.730E-03 -.382E+01 -.219E+03 0.126E+03 -.579E+01 0.253E+03 -.148E+03 0.963E+01 -.346E+02 0.224E+02 0.236E-03 -.274E-02 0.730E-03 0.279E+02 -.688E+01 -.250E+03 -.423E+02 0.700E+01 0.292E+03 0.144E+02 -.143E+00 -.421E+02 -.169E-03 0.958E-03 -.435E-02 -.279E+02 -.688E+01 0.250E+03 0.423E+02 0.700E+01 -.292E+03 -.144E+02 -.143E+00 0.421E+02 0.169E-03 0.958E-03 0.435E-02 -.279E+02 0.688E+01 0.250E+03 0.423E+02 -.700E+01 -.292E+03 -.144E+02 0.143E+00 0.421E+02 0.169E-03 -.958E-03 0.435E-02 0.279E+02 0.688E+01 -.250E+03 -.423E+02 -.700E+01 0.292E+03 0.144E+02 0.143E+00 -.421E+02 -.169E-03 -.958E-03 -.435E-02 -.196E+02 -.204E+03 0.112E+03 0.117E+02 0.238E+03 -.130E+03 0.797E+01 -.340E+02 0.182E+02 -.128E-03 -.420E-02 0.747E-03 0.196E+02 -.204E+03 -.112E+03 -.117E+02 0.238E+03 0.130E+03 -.797E+01 -.340E+02 -.182E+02 0.128E-03 -.421E-02 -.747E-03 0.196E+02 0.204E+03 -.112E+03 -.117E+02 -.238E+03 0.130E+03 -.797E+01 0.340E+02 -.182E+02 0.128E-03 0.420E-02 -.747E-03 -.196E+02 0.204E+03 0.112E+03 0.117E+02 -.238E+03 -.130E+03 0.797E+01 0.340E+02 0.182E+02 -.128E-03 0.421E-02 0.747E-03 0.252E+02 0.198E+03 0.108E+03 -.363E+02 -.233E+03 -.126E+03 0.112E+02 0.342E+02 0.182E+02 -.153E-02 0.858E-03 -.394E-03 -.252E+02 0.198E+03 -.108E+03 0.363E+02 -.233E+03 0.126E+03 -.112E+02 0.342E+02 -.182E+02 0.153E-02 0.857E-03 0.394E-03 -.252E+02 -.198E+03 -.108E+03 0.363E+02 0.233E+03 0.126E+03 -.112E+02 -.342E+02 -.182E+02 0.153E-02 -.858E-03 0.394E-03 0.252E+02 -.198E+03 0.108E+03 -.363E+02 0.233E+03 -.126E+03 0.112E+02 -.342E+02 0.182E+02 -.153E-02 -.857E-03 -.394E-03 0.384E+02 0.258E+01 -.212E+03 -.497E+02 -.630E+00 0.250E+03 0.114E+02 -.196E+01 -.379E+02 -.287E-02 0.414E-02 0.581E-02 -.384E+02 0.258E+01 0.212E+03 0.497E+02 -.630E+00 -.250E+03 -.114E+02 -.196E+01 0.379E+02 0.287E-02 0.414E-02 -.581E-02 -.384E+02 -.258E+01 0.212E+03 0.497E+02 0.630E+00 -.250E+03 -.114E+02 0.196E+01 0.379E+02 0.287E-02 -.414E-02 -.581E-02 0.384E+02 -.258E+01 -.212E+03 -.497E+02 0.630E+00 0.250E+03 0.114E+02 0.196E+01 -.379E+02 -.287E-02 -.414E-02 0.581E-02 -.252E+03 -.475E+02 -.813E+01 0.292E+03 0.534E+02 0.113E+02 -.408E+02 -.594E+01 -.313E+01 -.794E-02 -.398E-03 -.944E-03 0.252E+03 -.475E+02 0.813E+01 -.292E+03 0.534E+02 -.113E+02 0.408E+02 -.594E+01 0.313E+01 0.794E-02 -.398E-03 0.944E-03 0.252E+03 0.475E+02 0.813E+01 -.292E+03 -.534E+02 -.113E+02 0.408E+02 0.594E+01 0.313E+01 0.794E-02 0.398E-03 0.944E-03 -.252E+03 0.475E+02 -.813E+01 0.292E+03 -.534E+02 0.113E+02 -.408E+02 0.594E+01 -.313E+01 -.794E-02 0.398E-03 -.944E-03 -.265E+03 0.181E+02 0.295E+01 0.312E+03 -.189E+02 -.243E+01 -.467E+02 0.726E+00 -.545E+00 0.326E-02 0.249E-02 0.859E-03 0.265E+03 0.181E+02 -.295E+01 -.312E+03 -.189E+02 0.243E+01 0.467E+02 0.726E+00 0.545E+00 -.326E-02 0.249E-02 -.859E-03 0.265E+03 -.181E+02 -.295E+01 -.312E+03 0.189E+02 0.243E+01 0.467E+02 -.726E+00 0.545E+00 -.326E-02 -.249E-02 -.859E-03 -.265E+03 -.181E+02 0.295E+01 0.312E+03 0.189E+02 -.243E+01 -.467E+02 -.726E+00 -.545E+00 0.326E-02 -.249E-02 0.859E-03 0.161E+01 -.150E-04 -.115E+03 -.130E+02 -.423E-11 0.805E+02 0.113E+02 0.000E+00 0.345E+02 -.233E-02 -.181E-06 0.365E-02 -.161E+01 0.150E-04 0.115E+03 0.130E+02 0.620E-11 -.805E+02 -.113E+02 0.000E+00 -.345E+02 0.233E-02 0.181E-06 -.365E-02 0.393E+01 0.649E-05 -.118E+03 -.997E+01 -.189E-11 0.857E+02 0.603E+01 0.000E+00 0.326E+02 -.192E-04 0.203E-06 0.223E-02 -.393E+01 -.649E-05 0.118E+03 0.997E+01 -.404E-11 -.857E+02 -.603E+01 0.000E+00 -.326E+02 0.192E-04 -.203E-06 -.223E-02 0.205E+02 0.563E+02 0.720E+00 -.231E+02 -.243E+02 -.119E+02 0.264E+01 -.320E+02 0.113E+02 -.210E-02 -.774E-04 -.506E-03 -.205E+02 0.563E+02 -.720E+00 0.231E+02 -.243E+02 0.119E+02 -.264E+01 -.320E+02 -.113E+02 0.210E-02 -.770E-04 0.505E-03 -.205E+02 -.563E+02 -.720E+00 0.231E+02 0.243E+02 0.119E+02 -.264E+01 0.320E+02 -.113E+02 0.210E-02 0.774E-04 0.506E-03 0.205E+02 -.563E+02 0.720E+00 -.231E+02 0.243E+02 -.119E+02 0.264E+01 0.320E+02 0.113E+02 -.210E-02 0.770E-04 -.505E-03 0.161E+02 -.106E+03 0.158E+03 -.507E+02 0.991E+02 -.177E+03 0.346E+02 0.732E+01 0.193E+02 -.839E-03 -.674E-03 -.302E-02 -.161E+02 -.106E+03 -.158E+03 0.507E+02 0.991E+02 0.177E+03 -.346E+02 0.732E+01 -.193E+02 0.839E-03 -.674E-03 0.302E-02 -.161E+02 0.106E+03 -.158E+03 0.507E+02 -.991E+02 0.177E+03 -.346E+02 -.732E+01 -.193E+02 0.839E-03 0.674E-03 0.302E-02 0.161E+02 0.106E+03 0.158E+03 -.507E+02 -.991E+02 -.177E+03 0.346E+02 -.732E+01 0.193E+02 -.839E-03 0.674E-03 -.302E-02 0.221E+02 0.145E+03 0.228E+02 -.555E+02 -.137E+03 -.897E+01 0.334E+02 -.815E+01 -.138E+02 0.559E-03 0.182E-02 -.365E-02 -.221E+02 0.145E+03 -.228E+02 0.555E+02 -.137E+03 0.897E+01 -.334E+02 -.815E+01 0.138E+02 -.559E-03 0.182E-02 0.365E-02 -.221E+02 -.145E+03 -.228E+02 0.555E+02 0.137E+03 0.897E+01 -.334E+02 0.815E+01 0.138E+02 -.559E-03 -.182E-02 0.365E-02 0.221E+02 -.145E+03 0.228E+02 -.555E+02 0.137E+03 -.897E+01 0.334E+02 0.815E+01 -.138E+02 0.559E-03 -.182E-02 -.365E-02 -.190E+02 0.373E+02 -.283E+02 0.397E+02 -.154E+02 0.408E+02 -.207E+02 -.219E+02 -.124E+02 -.270E-02 0.761E-03 -.723E-03 0.190E+02 0.373E+02 0.283E+02 -.397E+02 -.154E+02 -.408E+02 0.207E+02 -.219E+02 0.124E+02 0.270E-02 0.761E-03 0.723E-03 0.190E+02 -.373E+02 0.283E+02 -.397E+02 0.154E+02 -.408E+02 0.207E+02 0.219E+02 0.124E+02 0.270E-02 -.761E-03 0.723E-03 -.190E+02 -.373E+02 -.283E+02 0.397E+02 0.154E+02 0.408E+02 -.207E+02 0.219E+02 -.124E+02 -.270E-02 -.761E-03 -.723E-03 0.293E+02 0.176E-04 -.518E+02 -.578E+02 0.119E-12 0.290E+02 0.285E+02 0.000E+00 0.228E+02 -.419E-02 -.814E-07 0.248E-02 -.293E+02 -.176E-04 0.518E+02 0.578E+02 0.352E-12 -.290E+02 -.285E+02 0.000E+00 -.228E+02 0.419E-02 0.814E-07 -.248E-02 -.695E+02 -.699E-05 -.423E+02 0.773E+02 -.771E-12 0.444E+02 -.779E+01 0.000E+00 -.206E+01 -.245E-03 -.877E-07 0.400E-03 0.695E+02 0.699E-05 0.423E+02 -.773E+02 0.108E-11 -.444E+02 0.779E+01 0.000E+00 0.206E+01 0.245E-03 0.877E-07 -.400E-03 0.390E+02 -.162E-05 -.862E+02 -.437E+02 -.629E-12 0.932E+02 0.474E+01 -.169E-20 -.702E+01 0.275E-03 -.675E-07 0.356E-03 -.390E+02 0.162E-05 0.862E+02 0.437E+02 0.971E-12 -.932E+02 -.474E+01 0.169E-20 0.702E+01 -.275E-03 0.675E-07 -.356E-03 -.550E+02 0.561E-05 -.379E+02 0.620E+02 -.364E-12 0.404E+02 -.697E+01 0.000E+00 -.249E+01 0.576E-04 0.433E-07 0.428E-03 0.550E+02 -.561E-05 0.379E+02 -.620E+02 -.119E-12 -.404E+02 0.697E+01 0.000E+00 0.249E+01 -.576E-04 -.433E-07 -.428E-03 0.459E+02 -.164E-06 -.925E+02 -.508E+02 -.377E-12 0.993E+02 0.493E+01 -.424E-21 -.684E+01 -.475E-03 0.119E-07 0.973E-03 -.459E+02 0.164E-06 0.925E+02 0.508E+02 -.213E-12 -.993E+02 -.493E+01 0.424E-21 0.684E+01 0.475E-03 -.119E-07 -.973E-03 -.355E+02 0.276E+02 -.487E+02 0.398E+02 -.295E+02 0.539E+02 -.432E+01 0.190E+01 -.514E+01 0.110E-03 -.567E-04 0.200E-03 0.355E+02 0.276E+02 0.487E+02 -.398E+02 -.295E+02 -.539E+02 0.432E+01 0.190E+01 0.514E+01 -.110E-03 -.567E-04 -.200E-03 0.355E+02 -.276E+02 0.487E+02 -.398E+02 0.295E+02 -.539E+02 0.432E+01 -.190E+01 0.514E+01 -.110E-03 0.567E-04 -.200E-03 -.355E+02 -.276E+02 -.487E+02 0.398E+02 0.295E+02 0.539E+02 -.432E+01 -.190E+01 -.514E+01 0.110E-03 0.567E-04 0.200E-03 0.429E+02 0.663E+02 0.175E+02 -.475E+02 -.724E+02 -.190E+02 0.459E+01 0.610E+01 0.159E+01 -.198E-03 0.224E-04 -.118E-03 -.429E+02 0.663E+02 -.175E+02 0.475E+02 -.724E+02 0.190E+02 -.459E+01 0.610E+01 -.159E+01 0.198E-03 0.222E-04 0.118E-03 -.429E+02 -.663E+02 -.175E+02 0.475E+02 0.724E+02 0.190E+02 -.459E+01 -.610E+01 -.159E+01 0.198E-03 -.224E-04 0.118E-03 0.429E+02 -.663E+02 0.175E+02 -.475E+02 0.724E+02 -.190E+02 0.459E+01 -.610E+01 0.159E+01 -.198E-03 -.222E-04 -.118E-03 -.632E+02 -.193E+02 0.450E+02 0.703E+02 0.191E+02 -.484E+02 -.703E+01 0.259E+00 0.339E+01 -.996E-03 -.684E-04 0.473E-04 0.632E+02 -.193E+02 -.450E+02 -.703E+02 0.191E+02 0.484E+02 0.703E+01 0.259E+00 -.339E+01 0.996E-03 -.683E-04 -.474E-04 0.632E+02 0.193E+02 -.450E+02 -.703E+02 -.191E+02 0.484E+02 0.703E+01 -.259E+00 -.339E+01 0.996E-03 0.684E-04 -.473E-04 -.632E+02 0.193E+02 0.450E+02 0.703E+02 -.191E+02 -.484E+02 -.703E+01 -.259E+00 0.339E+01 -.996E-03 0.683E-04 0.474E-04 -.174E+02 -.459E+02 -.233E+02 0.185E+02 0.495E+02 0.302E+02 -.107E+01 -.360E+01 -.691E+01 -.195E-03 -.410E-03 -.792E-03 0.174E+02 -.459E+02 0.233E+02 -.185E+02 0.495E+02 -.302E+02 0.107E+01 -.360E+01 0.691E+01 0.195E-03 -.410E-03 0.792E-03 0.174E+02 0.459E+02 0.233E+02 -.185E+02 -.495E+02 -.302E+02 0.107E+01 0.360E+01 0.691E+01 0.195E-03 0.410E-03 0.792E-03 -.174E+02 0.459E+02 -.233E+02 0.185E+02 -.495E+02 0.302E+02 -.107E+01 0.360E+01 -.691E+01 -.195E-03 0.410E-03 -.792E-03 -.333E+02 0.153E+02 0.587E+02 0.364E+02 -.126E+02 -.657E+02 -.312E+01 -.267E+01 0.697E+01 0.382E-03 0.526E-03 -.999E-03 0.333E+02 0.153E+02 -.587E+02 -.364E+02 -.126E+02 0.657E+02 0.312E+01 -.267E+01 -.697E+01 -.382E-03 0.526E-03 0.999E-03 0.333E+02 -.153E+02 -.587E+02 -.364E+02 0.126E+02 0.657E+02 0.312E+01 0.267E+01 -.697E+01 -.382E-03 -.526E-03 0.999E-03 -.333E+02 -.153E+02 0.587E+02 0.364E+02 0.126E+02 -.657E+02 -.312E+01 0.267E+01 0.697E+01 0.382E-03 -.526E-03 -.999E-03 -.432E+02 0.674E+02 -.124E+02 0.479E+02 -.733E+02 0.152E+02 -.468E+01 0.589E+01 -.286E+01 0.559E-03 -.784E-03 -.195E-03 0.432E+02 0.674E+02 0.124E+02 -.479E+02 -.733E+02 -.152E+02 0.468E+01 0.589E+01 0.286E+01 -.559E-03 -.784E-03 0.195E-03 0.432E+02 -.674E+02 0.124E+02 -.479E+02 0.733E+02 -.152E+02 0.468E+01 -.589E+01 0.286E+01 -.559E-03 0.784E-03 0.195E-03 -.432E+02 -.674E+02 -.124E+02 0.479E+02 0.733E+02 0.152E+02 -.468E+01 -.589E+01 -.286E+01 0.559E-03 0.784E-03 -.195E-03 -.109E+01 0.805E+02 -.486E+01 0.162E+01 -.881E+02 0.452E+01 -.559E+00 0.764E+01 0.340E+00 -.386E-03 0.384E-03 -.293E-04 0.109E+01 0.805E+02 0.486E+01 -.162E+01 -.881E+02 -.452E+01 0.559E+00 0.764E+01 -.340E+00 0.386E-03 0.384E-03 0.293E-04 0.109E+01 -.805E+02 0.486E+01 -.162E+01 0.881E+02 -.452E+01 0.559E+00 -.764E+01 -.340E+00 0.386E-03 -.384E-03 0.293E-04 -.109E+01 -.805E+02 -.486E+01 0.162E+01 0.881E+02 0.452E+01 -.559E+00 -.764E+01 0.340E+00 -.386E-03 -.384E-03 -.293E-04 0.427E+02 -.106E+02 0.221E+02 -.492E+02 0.123E+02 -.261E+02 0.644E+01 -.173E+01 0.397E+01 -.780E-03 0.184E-03 -.297E-03 -.427E+02 -.106E+02 -.221E+02 0.492E+02 0.123E+02 0.261E+02 -.644E+01 -.173E+01 -.397E+01 0.780E-03 0.184E-03 0.297E-03 -.427E+02 0.106E+02 -.221E+02 0.492E+02 -.123E+02 0.261E+02 -.644E+01 0.173E+01 -.397E+01 0.780E-03 -.184E-03 0.297E-03 0.427E+02 0.106E+02 0.221E+02 -.492E+02 -.123E+02 -.261E+02 0.644E+01 0.173E+01 0.397E+01 -.780E-03 -.184E-03 -.297E-03 -.595E+02 0.528E-05 0.176E+02 0.664E+02 0.106E-11 -.202E+02 -.697E+01 0.000E+00 0.261E+01 -.458E-03 0.283E-07 0.183E-03 0.595E+02 -.528E-05 -.176E+02 -.664E+02 -.855E-12 0.202E+02 0.697E+01 0.000E+00 -.261E+01 0.458E-03 -.283E-07 -.183E-03 0.130E+02 0.161E-05 -.801E+02 -.134E+02 0.399E-12 0.883E+02 0.407E+00 0.000E+00 -.811E+01 -.501E-03 -.103E-07 0.233E-03 -.130E+02 -.161E-05 0.801E+02 0.134E+02 0.343E-12 -.883E+02 -.407E+00 0.000E+00 0.811E+01 0.501E-03 0.103E-07 -.233E-03 ----------------------------------------------------------------------------------------------- -.199E-09 -.179E-09 0.695E-10 0.535E-12 -.101E-12 -.185E-12 0.124E-13 0.000E+00 0.213E-13 -.662E-11 0.139E-10 -.696E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35216 0.00000 3.85853 -0.007066 0.000000 0.002257 5.47557 0.00000 5.52045 0.007066 0.000000 -0.002257 2.96987 0.00000 8.96817 0.004702 0.000000 -0.016026 15.85786 0.00000 0.41082 -0.004702 0.000000 0.016026 22.80007 4.93226 7.86306 0.005743 -0.001992 0.004278 15.70503 4.93226 1.43222 -0.005743 -0.001992 -0.004278 5.86634 3.09087 1.47408 -0.005743 0.001992 -0.004278 12.96139 3.09087 7.90491 0.005743 0.001992 0.004278 9.41386 0.00000 4.68949 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.49452 4.01157 4.71042 -0.000000 0.000000 -0.000000 14.33321 4.01157 4.66857 -0.000000 0.000000 -0.000000 19.47372 3.99567 2.20703 -0.007355 -0.012796 0.001254 19.03138 3.99567 7.08825 0.007355 -0.012796 -0.001254 9.19269 4.02746 7.13010 0.007355 0.012796 -0.001254 9.63503 4.02746 2.24889 -0.007355 0.012796 0.001254 21.12539 5.31325 4.81354 0.007026 -0.001760 -0.005208 17.37971 5.31325 4.48174 -0.007026 -0.001760 0.005208 7.54103 2.70988 4.52359 -0.007026 0.001760 0.005208 11.28670 2.70988 4.85540 0.007026 0.001760 -0.005208 16.89515 2.73359 9.23228 -0.002259 -0.013338 0.007583 21.60995 2.73359 0.06300 0.002259 -0.013338 -0.007583 11.77126 5.28954 0.10485 0.002259 0.013338 -0.007583 7.05646 5.28954 9.27414 -0.002259 0.013338 0.007583 3.74545 0.00000 2.73296 0.010459 0.000000 -0.009498 15.08228 0.00000 6.64602 -0.010459 0.000000 0.009498 2.14266 0.00000 5.97324 0.013923 0.000000 -0.010340 16.68507 0.00000 3.40575 -0.013923 0.000000 0.010340 23.16964 6.25104 1.14264 -0.007464 0.001274 0.004660 15.33546 6.25104 8.15264 0.007464 0.001274 -0.004660 5.49678 1.77209 8.19450 0.007464 -0.001274 -0.004660 13.33095 1.77209 1.18449 -0.007464 -0.001274 0.004660 20.28042 3.84405 8.65871 0.008284 0.005791 -0.008322 18.22468 3.84405 0.63657 -0.008284 0.005791 0.008322 8.38600 4.17908 0.67842 -0.008284 -0.005791 0.008322 10.44173 4.17908 8.70057 0.008284 -0.005791 -0.008322 20.68072 4.17812 3.96221 -0.001245 -0.006283 -0.010038 17.82438 4.17812 5.33307 0.001245 -0.006283 0.010038 7.98569 3.84501 5.37492 0.001245 0.006283 0.010038 10.84203 3.84501 4.00407 -0.001245 0.006283 -0.010038 20.56021 5.17893 6.16749 -0.002458 -0.004991 -0.010106 17.94489 5.17893 3.12779 0.002458 -0.004991 0.010106 8.10620 2.84421 3.16965 0.002458 0.004991 0.010106 10.72152 2.84421 6.20934 -0.002458 0.004991 -0.010106 20.69292 6.60610 4.18270 0.001122 0.005862 0.006059 17.81218 6.60610 5.11258 -0.001122 0.005862 -0.006059 7.97349 1.41703 5.15443 -0.001122 -0.005862 -0.006059 10.85424 1.41703 4.22456 0.001122 -0.005862 0.006059 20.25260 1.43529 8.99488 0.007253 0.003289 0.005967 18.25249 1.43529 0.30040 -0.007253 0.003289 -0.005967 8.41381 6.58784 0.34225 -0.007253 -0.003289 -0.005967 10.41392 6.58784 9.03673 0.007253 -0.003289 0.005967 21.09402 2.96543 1.45302 -0.010097 -0.006033 0.002510 17.41108 2.96543 7.84226 0.010097 -0.006033 -0.002510 7.57240 5.05770 7.88411 0.010097 0.006033 -0.002510 11.25533 5.05770 1.49487 -0.010097 0.006033 0.002510 22.61175 5.36149 4.89330 0.004542 0.014652 -0.001019 15.89335 5.36149 4.40198 -0.004542 0.014652 0.001019 6.05466 2.66164 4.44383 -0.004542 -0.014652 0.001019 12.77306 2.66164 4.93516 0.004542 -0.014652 -0.001019 3.40565 2.70481 0.15847 -0.006486 0.007905 0.003541 15.42208 2.70481 9.22051 0.006486 0.007905 -0.003541 25.26076 5.31832 9.17866 0.006486 -0.007905 -0.003541 13.24434 5.31832 0.11662 -0.006486 -0.007905 0.003541 0.58673 0.00000 2.00134 -0.014435 0.000000 -0.004439 18.24099 0.00000 7.37765 0.014435 0.000000 0.004439 9.96817 0.00000 6.64373 -0.002603 0.000000 -0.001460 8.85956 0.00000 2.73526 0.002603 0.000000 0.001460 3.63874 2.74137 6.11520 0.000535 0.016359 0.000087 15.18899 2.74137 3.26379 -0.000535 0.016359 -0.000087 25.02767 5.28176 3.22193 -0.000535 -0.016359 -0.000087 13.47743 5.28176 6.07335 0.000535 -0.016359 0.000087 20.19032 5.82721 1.56243 -0.000194 -0.006953 0.009174 18.31478 5.82721 7.73285 0.000194 -0.006953 -0.009174 8.47609 2.19592 7.77470 0.000194 0.006953 -0.009174 10.35164 2.19592 1.60429 -0.000194 0.006953 0.009174 19.81414 2.39222 6.02750 0.000555 -0.001352 0.015509 18.69096 2.39222 3.26778 -0.000555 -0.001352 -0.015509 8.85228 5.63092 3.30963 -0.000555 0.001352 -0.015509 9.97545 5.63092 6.06935 0.000555 0.001352 0.015509 3.57891 3.00583 3.19989 0.001833 0.003634 0.001735 15.24882 3.00583 6.17909 -0.001833 0.003634 -0.001735 25.08751 5.01730 6.13724 -0.001833 -0.003634 -0.001735 13.41759 5.01730 3.15804 0.001833 -0.003634 0.001735 12.31235 0.00000 7.80963 -0.007295 0.000000 0.011559 6.51537 0.00000 1.56936 0.007295 0.000000 -0.011559 1.53115 0.00000 2.27120 -0.015131 0.000000 0.012965 17.29657 0.00000 7.10779 0.015131 0.000000 -0.012965 0.05721 0.00000 2.81454 -0.008068 0.000000 0.014551 18.77052 0.00000 6.56445 0.008068 0.000000 -0.014551 10.90277 0.00000 6.99494 -0.008594 0.000000 0.024139 7.92496 0.00000 2.38404 0.008594 0.000000 -0.024139 9.40488 0.00000 7.43594 0.006030 0.000000 -0.004523 9.42285 0.00000 1.94305 -0.006030 0.000000 0.004523 4.25690 2.44361 6.85381 -0.006680 -0.003797 -0.012041 14.57083 2.44361 2.52518 0.006680 -0.003797 0.012041 24.40952 5.57952 2.48333 0.006680 0.003797 0.012041 14.09558 5.57952 6.81195 -0.006680 0.003797 -0.012041 3.06949 1.95759 5.92258 -0.009556 0.002144 0.002845 15.75824 1.95759 3.45641 0.009556 0.002144 -0.002845 25.59692 6.06554 3.41456 0.009556 -0.002144 -0.002845 12.90818 6.06554 5.88072 -0.009556 -0.002144 0.002845 21.09195 5.79809 1.15578 -0.001450 -0.005635 -0.023581 17.41315 5.79809 8.13950 0.001450 -0.005635 0.023581 7.57446 2.22505 8.18135 0.001450 0.005635 0.023581 11.25326 2.22505 1.19764 -0.001450 0.005635 -0.023581 20.34698 6.27631 2.42831 0.006905 0.007481 -0.010322 18.15812 6.27631 6.86697 -0.006905 0.007481 0.010322 8.31943 1.74682 6.90882 -0.006905 -0.007481 0.010322 10.50829 1.74682 2.47017 0.006905 -0.007481 -0.010322 20.21262 2.70658 5.18473 0.003175 -0.000834 -0.005068 18.29248 2.70658 4.11055 -0.003175 -0.000834 0.005068 8.45379 5.31656 4.15240 -0.003175 0.000834 0.005068 10.37393 5.31656 5.22658 0.003175 0.000834 -0.005068 20.40212 1.67943 6.36206 -0.014786 0.007352 0.009981 18.10298 1.67943 2.93322 0.014786 0.007352 -0.009981 8.26430 6.34370 2.97508 0.014786 -0.007352 -0.009981 10.56343 6.34370 6.40391 -0.014786 -0.007352 0.009981 3.64333 2.01877 3.15014 -0.001135 0.010170 0.002806 15.18440 2.01877 6.22885 0.001135 0.010170 -0.002806 25.02308 6.00436 6.18699 0.001135 -0.010170 -0.002806 13.48202 6.00436 3.10829 -0.001135 -0.010170 0.002806 22.43107 3.21374 2.60671 -0.005052 -0.013202 0.002810 16.07403 3.21374 6.68857 0.005052 -0.013202 -0.002810 6.23534 4.80939 6.73042 0.005052 0.013202 -0.002810 12.59239 4.80939 2.64856 -0.005052 0.013202 0.002810 13.25424 0.00000 7.49228 0.002050 0.000000 0.006564 5.57349 0.00000 1.88670 -0.002050 0.000000 -0.006564 12.29437 0.00000 8.79098 -0.005359 0.000000 0.007628 6.53336 0.00000 0.58801 0.005359 0.000000 -0.007628 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3082265784 eV energy without entropy= -689.3082265784 energy(sigma->0) = -689.30822658 d Force = 0.7845952E-03[ 0.340E-03, 0.123E-02] d Energy = 0.8431392E-03-0.585E-04 d Force = 0.3308794E+00[ 0.329E+00, 0.333E+00] d Ewald = 0.7819454E-01 0.253E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000843 1 .order -0.000792 -0.001244 -0.000340 (g-gl).g = 0.215E-02 g.g = 0.297E-02 gl.gl = 0.347E-02 g(Force) = 0.292E-02 g(Stress)= 0.440E-04 ortho = 0.563E-03 gamma = 0.62058 trial = 0.37514 opt step = 0.47364 (harmonic = 0.51600) maximal distance =0.00290900 next E = -689.308272 (d E = -0.00089) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1236835E-03 (-0.1588887E-02) number of electron 560.0000047 magnetization augmentation part 35.1279541 magnetization free energy = -0.676725161758E+03 energy without entropy= -0.676725161758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3372108E-04 (-0.4048529E-04) number of electron 560.0000047 magnetization augmentation part 35.1278279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9561 0.9561 free energy = -0.676725195479E+03 energy without entropy= -0.676725195479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.3288922E-05 (-0.8613594E-06) number of electron 560.0000047 magnetization augmentation part 35.1278279 magnetization free energy = -0.676725192190E+03 energy without entropy= -0.676725192190E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3926 2 -35.3926 3 -34.8655 4 -34.8655 5 -34.8168 6 -34.8168 7 -34.8168 8 -34.8168 9 -38.9998 10 -38.7551 11 -38.9003 12 -38.9003 13 -38.8648 14 -38.8648 15 -38.8648 16 -38.8648 17 -95.1177 18 -95.1177 19 -95.1177 20 -95.1177 21 -94.6102 22 -94.6102 23 -94.6102 24 -94.6102 25 -93.8032 26 -93.8032 27 -93.5158 28 -93.5158 29 -93.1304 30 -93.1304 31 -93.1304 32 -93.1304 33 -74.2180 34 -74.2180 35 -74.2180 36 -74.2180 37 -74.6770 38 -74.6770 39 -74.6770 40 -74.6770 41 -74.5648 42 -74.5648 43 -74.5648 44 -74.5648 45 -74.8107 46 -74.8107 47 -74.8107 48 -74.8107 49 -74.2300 50 -74.2300 51 -74.2300 52 -74.2300 53 -74.3123 54 -74.3123 55 -74.3123 56 -74.3123 57 -74.6928 58 -74.6928 59 -74.6928 60 -74.6928 61 -73.9591 62 -73.9591 63 -73.9591 64 -73.9591 65 -74.9866 66 -74.9866 67 -74.7981 68 -74.7981 69 -75.0685 70 -75.0685 71 -75.0685 72 -75.0685 73 -74.6671 74 -74.6671 75 -74.6671 76 -74.6671 77 -75.1030 78 -75.1030 79 -75.1030 80 -75.1030 81 -74.9368 82 -74.9368 83 -74.9368 84 -74.9368 85 -75.0481 86 -75.0481 87 -38.5194 88 -38.5194 89 -38.9546 90 -38.9546 91 -37.9631 92 -37.9631 93 -38.8459 94 -38.8459 95 -38.1364 96 -38.1363 97 -38.1364 98 -38.1363 99 -38.6500 100 -38.6501 101 -38.6500 102 -38.6501 103 -38.0407 104 -38.0406 105 -38.0407 106 -38.0406 107 -38.3144 108 -38.3145 109 -38.3144 110 -38.3145 111 -38.6660 112 -38.6660 113 -38.6660 114 -38.6660 115 -38.6524 116 -38.6524 117 -38.6524 118 -38.6524 119 -38.4348 120 -38.4348 121 -38.4348 122 -38.4348 123 -38.1767 124 -38.1767 125 -38.1767 126 -38.1767 127 -38.5181 128 -38.5181 129 -38.7175 130 -38.7175 E-fermi : -0.0603 XC(G=0): -8.6414 alpha+bet : -7.8892 Fermi energy: -0.0602858392 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1138 2.00000 2 -28.1138 2.00000 3 -27.6117 2.00000 4 -27.6116 2.00000 5 -27.5562 2.00000 6 -27.5560 2.00000 7 -27.5495 2.00000 8 -27.5495 2.00000 9 -23.5781 2.00000 10 -23.5681 2.00000 11 -23.5029 2.00000 12 -23.4993 2.00000 13 -23.0435 2.00000 14 -23.0385 2.00000 15 -22.9863 2.00000 16 -22.9819 2.00000 17 -19.9230 2.00000 18 -19.9013 2.00000 19 -19.8566 2.00000 20 -19.8454 2.00000 21 -19.7975 2.00000 22 -19.7948 2.00000 23 -19.7622 2.00000 24 -19.7197 2.00000 25 -19.6779 2.00000 26 -19.6746 2.00000 27 -19.6643 2.00000 28 -19.6343 2.00000 29 -19.6256 2.00000 30 -19.6228 2.00000 31 -19.5825 2.00000 32 -19.5784 2.00000 33 -19.5611 2.00000 34 -19.5568 2.00000 35 -19.5409 2.00000 36 -19.5030 2.00000 37 -19.3705 2.00000 38 -19.3533 2.00000 39 -19.3278 2.00000 40 -19.3154 2.00000 41 -19.3130 2.00000 42 -19.3063 2.00000 43 -19.2584 2.00000 44 -19.2516 2.00000 45 -19.2412 2.00000 46 -19.2339 2.00000 47 -19.2022 2.00000 48 -19.1997 2.00000 49 -19.1547 2.00000 50 -19.1416 2.00000 51 -18.9019 2.00000 52 -18.8604 2.00000 53 -18.8404 2.00000 54 -18.8250 2.00000 55 -18.8138 2.00000 56 -18.7983 2.00000 57 -18.7781 2.00000 58 -18.7771 2.00000 59 -18.7360 2.00000 60 -18.7240 2.00000 61 -18.6835 2.00000 62 -18.6672 2.00000 63 -13.4771 2.00000 64 -13.4760 2.00000 65 -13.1250 2.00000 66 -13.1225 2.00000 67 -12.9056 2.00000 68 -12.9024 2.00000 69 -12.7646 2.00000 70 -12.7620 2.00000 71 -11.6342 2.00000 72 -11.6338 2.00000 73 -11.6130 2.00000 74 -11.6107 2.00000 75 -11.5762 2.00000 76 -11.5760 2.00000 77 -11.1712 2.00000 78 -11.1634 2.00000 79 -11.1498 2.00000 80 -11.1424 2.00000 81 -11.1289 2.00000 82 -11.1272 2.00000 83 -11.1204 2.00000 84 -11.1092 2.00000 85 -11.0999 2.00000 86 -11.0943 2.00000 87 -11.0775 2.00000 88 -11.0744 2.00000 89 -11.0513 2.00000 90 -11.0486 2.00000 91 -11.0480 2.00000 92 -11.0463 2.00000 93 -11.0368 2.00000 94 -11.0355 2.00000 95 -9.5928 2.00000 96 -9.4083 2.00000 97 -9.3551 2.00000 98 -9.1819 2.00000 99 -8.9795 2.00000 100 -8.7447 2.00000 101 -8.7404 2.00000 102 -8.6201 2.00000 103 -8.0635 2.00000 104 -7.9820 2.00000 105 -7.7877 2.00000 106 -7.7695 2.00000 107 -7.7587 2.00000 108 -7.7469 2.00000 109 -7.6817 2.00000 110 -7.6704 2.00000 111 -7.5649 2.00000 112 -7.5583 2.00000 113 -7.5065 2.00000 114 -7.5024 2.00000 115 -7.4867 2.00000 116 -7.4669 2.00000 117 -7.4225 2.00000 118 -7.4210 2.00000 119 -7.3887 2.00000 120 -7.2811 2.00000 121 -7.2737 2.00000 122 -7.2413 2.00000 123 -7.1575 2.00000 124 -7.1298 2.00000 125 -7.0680 2.00000 126 -7.0169 2.00000 127 -6.9899 2.00000 128 -6.8400 2.00000 129 -6.8391 2.00000 130 -6.7314 2.00000 131 -6.6975 2.00000 132 -6.6800 2.00000 133 -6.6697 2.00000 134 -6.6150 2.00000 135 -6.5685 2.00000 136 -6.5576 2.00000 137 -6.4171 2.00000 138 -6.3516 2.00000 139 -6.2712 2.00000 140 -6.2590 2.00000 141 -6.2372 2.00000 142 -6.1144 2.00000 143 -6.1139 2.00000 144 -6.1071 2.00000 145 -5.8999 2.00000 146 -5.8908 2.00000 147 -5.7148 2.00000 148 -5.6784 2.00000 149 -5.4375 2.00000 150 -5.3883 2.00000 151 -5.2356 2.00000 152 -5.2041 2.00000 153 -5.0206 2.00000 154 -4.9441 2.00000 155 -4.9411 2.00000 156 -4.8043 2.00000 157 -4.7944 2.00000 158 -4.7495 2.00000 159 -4.6523 2.00000 160 -4.6377 2.00000 161 -4.6103 2.00000 162 -4.5478 2.00000 163 -4.5131 2.00000 164 -4.4812 2.00000 165 -4.3511 2.00000 166 -4.3425 2.00000 167 -4.1539 2.00000 168 -4.1348 2.00000 169 -3.9078 2.00000 170 -3.8002 2.00000 171 -3.7996 2.00000 172 -3.7783 2.00000 173 -3.7041 2.00000 174 -3.6814 2.00000 175 -3.6140 2.00000 176 -3.5622 2.00000 177 -3.4941 2.00000 178 -3.4616 2.00000 179 -3.4597 2.00000 180 -3.3945 2.00000 181 -3.3364 2.00000 182 -3.2872 2.00000 183 -3.2722 2.00000 184 -3.2428 2.00000 185 -3.2337 2.00000 186 -3.2267 2.00000 187 -3.1847 2.00000 188 -3.1704 2.00000 189 -3.0980 2.00000 190 -3.0966 2.00000 191 -3.0942 2.00000 192 -3.0185 2.00000 193 -2.9457 2.00000 194 -2.9453 2.00000 195 -2.8802 2.00000 196 -2.8527 2.00000 197 -2.8378 2.00000 198 -2.8137 2.00000 199 -2.7723 2.00000 200 -2.7438 2.00000 201 -2.7326 2.00000 202 -2.7102 2.00000 203 -2.5582 2.00000 204 -2.5144 2.00000 205 -2.5133 2.00000 206 -2.4817 2.00000 207 -2.4790 2.00000 208 -2.4664 2.00000 209 -2.3745 2.00000 210 -2.3415 2.00000 211 -2.3278 2.00000 212 -2.3227 2.00000 213 -2.2779 2.00000 214 -2.2464 2.00000 215 -2.2409 2.00000 216 -2.1986 2.00000 217 -2.1585 2.00000 218 -2.1194 2.00000 219 -2.0018 2.00000 220 -1.9706 2.00000 221 -1.9417 2.00000 222 -1.9004 2.00000 223 -1.8251 2.00000 224 -1.8162 2.00000 225 -1.7966 2.00000 226 -1.7927 2.00000 227 -1.7616 2.00000 228 -1.6591 2.00000 229 -1.6513 2.00000 230 -1.6442 2.00000 231 -1.5951 2.00000 232 -1.5805 2.00000 233 -1.5550 2.00000 234 -1.5479 2.00000 235 -1.4355 2.00000 236 -1.4231 2.00000 237 -1.3917 2.00000 238 -1.3839 2.00000 239 -1.3604 2.00000 240 -1.3463 2.00000 241 -1.3242 2.00000 242 -1.3123 2.00000 243 -1.2975 2.00000 244 -1.2908 2.00000 245 -1.2490 2.00000 246 -1.2325 2.00000 247 -1.2177 2.00000 248 -1.1963 2.00000 249 -1.1662 2.00000 250 -1.1491 2.00000 251 -1.1079 2.00000 252 -1.0793 2.00000 253 -1.0746 2.00000 254 -1.0682 2.00000 255 -1.0355 2.00000 256 -0.9932 2.00000 257 -0.9818 2.00000 258 -0.9396 2.00000 259 -0.9342 2.00000 260 -0.9155 2.00000 261 -0.8980 2.00000 262 -0.8908 2.00000 263 -0.8867 2.00000 264 -0.8831 2.00000 265 -0.8517 2.00000 266 -0.8323 2.00000 267 -0.7814 2.00000 268 -0.7336 2.00000 269 -0.7064 2.00000 270 -0.6617 2.00000 271 -0.6483 2.00000 272 -0.6351 2.00000 273 -0.6189 2.00000 274 -0.6104 2.00000 275 -0.5765 2.00000 276 -0.5556 2.00000 277 -0.4684 2.00000 278 -0.4651 2.00000 279 -0.3740 2.00000 280 -0.3334 2.00000 281 4.6515 0.00000 282 5.7821 0.00000 283 5.9276 0.00000 284 6.3805 0.00000 285 6.3975 0.00000 286 6.5367 0.00000 287 6.5495 0.00000 288 6.6728 0.00000 289 6.8343 0.00000 290 6.8884 0.00000 291 7.0938 0.00000 292 7.1368 0.00000 293 7.1824 0.00000 294 7.2353 0.00000 295 7.2712 0.00000 296 7.3244 0.00000 297 7.3559 0.00000 298 7.3971 0.00000 299 7.6448 0.00000 300 7.6934 0.00000 301 7.7219 0.00000 302 7.7298 0.00000 303 7.7408 0.00000 304 7.7704 0.00000 305 7.7916 0.00000 306 7.8515 0.00000 307 7.8725 0.00000 308 7.9015 0.00000 309 7.9098 0.00000 310 7.9452 0.00000 311 7.9589 0.00000 312 7.9681 0.00000 313 7.9975 0.00000 314 8.0439 0.00000 315 8.1018 0.00000 316 8.1033 0.00000 317 8.1199 0.00000 318 8.1695 0.00000 319 8.1853 0.00000 320 8.1959 0.00000 321 8.2433 0.00000 322 8.2804 0.00000 323 8.3073 0.00000 324 8.4185 0.00000 325 8.4273 0.00000 326 8.4310 0.00000 327 8.4340 0.00000 328 8.4403 0.00000 329 8.5295 0.00000 330 8.5461 0.00000 331 8.6231 0.00000 332 8.6363 0.00000 333 8.6449 0.00000 334 8.6949 0.00000 335 8.7075 0.00000 336 8.7706 0.00000 337 8.8142 0.00000 338 8.8364 0.00000 339 8.9040 0.00000 340 8.9246 0.00000 341 8.9256 0.00000 342 8.9542 0.00000 343 8.9979 0.00000 344 9.0240 0.00000 345 9.0364 0.00000 346 9.1054 0.00000 347 9.1177 0.00000 348 9.1327 0.00000 349 9.1641 0.00000 350 9.1860 0.00000 351 9.2096 0.00000 352 9.2350 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1138 2.00000 2 -28.1138 2.00000 3 -27.6116 2.00000 4 -27.6116 2.00000 5 -27.5561 2.00000 6 -27.5561 2.00000 7 -27.5495 2.00000 8 -27.5495 2.00000 9 -23.5773 2.00000 10 -23.5689 2.00000 11 -23.5037 2.00000 12 -23.4985 2.00000 13 -23.0440 2.00000 14 -23.0379 2.00000 15 -22.9856 2.00000 16 -22.9825 2.00000 17 -19.9173 2.00000 18 -19.9084 2.00000 19 -19.8538 2.00000 20 -19.8447 2.00000 21 -19.7974 2.00000 22 -19.7966 2.00000 23 -19.7599 2.00000 24 -19.7273 2.00000 25 -19.6760 2.00000 26 -19.6728 2.00000 27 -19.6610 2.00000 28 -19.6315 2.00000 29 -19.6305 2.00000 30 -19.6197 2.00000 31 -19.5876 2.00000 32 -19.5817 2.00000 33 -19.5578 2.00000 34 -19.5558 2.00000 35 -19.5408 2.00000 36 -19.5022 2.00000 37 -19.3700 2.00000 38 -19.3537 2.00000 39 -19.3279 2.00000 40 -19.3143 2.00000 41 -19.3125 2.00000 42 -19.3076 2.00000 43 -19.2549 2.00000 44 -19.2497 2.00000 45 -19.2487 2.00000 46 -19.2344 2.00000 47 -19.2036 2.00000 48 -19.1953 2.00000 49 -19.1514 2.00000 50 -19.1455 2.00000 51 -18.9017 2.00000 52 -18.8609 2.00000 53 -18.8404 2.00000 54 -18.8256 2.00000 55 -18.8140 2.00000 56 -18.7974 2.00000 57 -18.7781 2.00000 58 -18.7764 2.00000 59 -18.7362 2.00000 60 -18.7240 2.00000 61 -18.6838 2.00000 62 -18.6672 2.00000 63 -13.4768 2.00000 64 -13.4762 2.00000 65 -13.1251 2.00000 66 -13.1222 2.00000 67 -12.9043 2.00000 68 -12.9038 2.00000 69 -12.7635 2.00000 70 -12.7629 2.00000 71 -11.6344 2.00000 72 -11.6339 2.00000 73 -11.6123 2.00000 74 -11.6114 2.00000 75 -11.5761 2.00000 76 -11.5760 2.00000 77 -11.1680 2.00000 78 -11.1678 2.00000 79 -11.1471 2.00000 80 -11.1467 2.00000 81 -11.1242 2.00000 82 -11.1235 2.00000 83 -11.1197 2.00000 84 -11.1186 2.00000 85 -11.0956 2.00000 86 -11.0953 2.00000 87 -11.0762 2.00000 88 -11.0762 2.00000 89 -11.0505 2.00000 90 -11.0503 2.00000 91 -11.0472 2.00000 92 -11.0472 2.00000 93 -11.0360 2.00000 94 -11.0360 2.00000 95 -9.5869 2.00000 96 -9.4177 2.00000 97 -9.3507 2.00000 98 -9.1943 2.00000 99 -8.9419 2.00000 100 -8.7901 2.00000 101 -8.7311 2.00000 102 -8.6124 2.00000 103 -8.0357 2.00000 104 -8.0115 2.00000 105 -7.7978 2.00000 106 -7.7792 2.00000 107 -7.7368 2.00000 108 -7.7227 2.00000 109 -7.6946 2.00000 110 -7.6359 2.00000 111 -7.6146 2.00000 112 -7.5462 2.00000 113 -7.5381 2.00000 114 -7.5270 2.00000 115 -7.4649 2.00000 116 -7.4355 2.00000 117 -7.4148 2.00000 118 -7.4061 2.00000 119 -7.3818 2.00000 120 -7.3210 2.00000 121 -7.2628 2.00000 122 -7.2134 2.00000 123 -7.1719 2.00000 124 -7.1450 2.00000 125 -7.0516 2.00000 126 -7.0178 2.00000 127 -6.9670 2.00000 128 -6.9656 2.00000 129 -6.7928 2.00000 130 -6.7262 2.00000 131 -6.6813 2.00000 132 -6.6718 2.00000 133 -6.6486 2.00000 134 -6.6108 2.00000 135 -6.5664 2.00000 136 -6.5545 2.00000 137 -6.4394 2.00000 138 -6.3437 2.00000 139 -6.2780 2.00000 140 -6.2516 2.00000 141 -6.2478 2.00000 142 -6.1185 2.00000 143 -6.1106 2.00000 144 -6.1065 2.00000 145 -5.9081 2.00000 146 -5.8833 2.00000 147 -5.7072 2.00000 148 -5.6847 2.00000 149 -5.4195 2.00000 150 -5.3997 2.00000 151 -5.2610 2.00000 152 -5.2024 2.00000 153 -4.9994 2.00000 154 -4.9776 2.00000 155 -4.8660 2.00000 156 -4.8241 2.00000 157 -4.7538 2.00000 158 -4.7260 2.00000 159 -4.7095 2.00000 160 -4.6517 2.00000 161 -4.6296 2.00000 162 -4.5455 2.00000 163 -4.4921 2.00000 164 -4.4883 2.00000 165 -4.3617 2.00000 166 -4.3496 2.00000 167 -4.1606 2.00000 168 -4.1307 2.00000 169 -3.9220 2.00000 170 -3.8100 2.00000 171 -3.7902 2.00000 172 -3.7639 2.00000 173 -3.6965 2.00000 174 -3.6868 2.00000 175 -3.6197 2.00000 176 -3.5834 2.00000 177 -3.4805 2.00000 178 -3.4755 2.00000 179 -3.4567 2.00000 180 -3.4101 2.00000 181 -3.3315 2.00000 182 -3.2916 2.00000 183 -3.2657 2.00000 184 -3.2478 2.00000 185 -3.1996 2.00000 186 -3.1980 2.00000 187 -3.1752 2.00000 188 -3.1488 2.00000 189 -3.1431 2.00000 190 -3.1013 2.00000 191 -3.0783 2.00000 192 -3.0123 2.00000 193 -2.9584 2.00000 194 -2.9395 2.00000 195 -2.9266 2.00000 196 -2.8566 2.00000 197 -2.8356 2.00000 198 -2.7838 2.00000 199 -2.7551 2.00000 200 -2.7499 2.00000 201 -2.7436 2.00000 202 -2.6937 2.00000 203 -2.5275 2.00000 204 -2.5172 2.00000 205 -2.5110 2.00000 206 -2.4984 2.00000 207 -2.4776 2.00000 208 -2.4742 2.00000 209 -2.3863 2.00000 210 -2.3450 2.00000 211 -2.3224 2.00000 212 -2.3164 2.00000 213 -2.2731 2.00000 214 -2.2462 2.00000 215 -2.2411 2.00000 216 -2.2041 2.00000 217 -2.1509 2.00000 218 -2.1290 2.00000 219 -1.9907 2.00000 220 -1.9719 2.00000 221 -1.9488 2.00000 222 -1.9445 2.00000 223 -1.8400 2.00000 224 -1.8214 2.00000 225 -1.7864 2.00000 226 -1.7712 2.00000 227 -1.7152 2.00000 228 -1.6826 2.00000 229 -1.6559 2.00000 230 -1.6543 2.00000 231 -1.5822 2.00000 232 -1.5760 2.00000 233 -1.5708 2.00000 234 -1.5152 2.00000 235 -1.4715 2.00000 236 -1.4062 2.00000 237 -1.3911 2.00000 238 -1.3829 2.00000 239 -1.3539 2.00000 240 -1.3480 2.00000 241 -1.3404 2.00000 242 -1.3212 2.00000 243 -1.2871 2.00000 244 -1.2683 2.00000 245 -1.2557 2.00000 246 -1.2523 2.00000 247 -1.1960 2.00000 248 -1.1926 2.00000 249 -1.1802 2.00000 250 -1.1275 2.00000 251 -1.1047 2.00000 252 -1.1039 2.00000 253 -1.0854 2.00000 254 -1.0626 2.00000 255 -1.0485 2.00000 256 -0.9886 2.00000 257 -0.9728 2.00000 258 -0.9418 2.00000 259 -0.9381 2.00000 260 -0.9205 2.00000 261 -0.9124 2.00000 262 -0.9008 2.00000 263 -0.8898 2.00000 264 -0.8854 2.00000 265 -0.8126 2.00000 266 -0.8109 2.00000 267 -0.7872 2.00000 268 -0.7260 2.00000 269 -0.6963 2.00000 270 -0.6611 2.00000 271 -0.6556 2.00000 272 -0.6389 2.00000 273 -0.6296 2.00000 274 -0.6182 2.00000 275 -0.5715 2.00000 276 -0.5666 2.00000 277 -0.5141 2.00000 278 -0.3905 2.00000 279 -0.3855 2.00000 280 -0.3590 2.00000 281 5.0309 0.00000 282 5.1349 0.00000 283 6.1007 0.00000 284 6.1418 0.00000 285 6.5094 0.00000 286 6.5365 0.00000 287 6.5466 0.00000 288 6.7511 0.00000 289 6.9321 0.00000 290 7.0726 0.00000 291 7.0779 0.00000 292 7.1265 0.00000 293 7.2437 0.00000 294 7.2648 0.00000 295 7.3039 0.00000 296 7.3653 0.00000 297 7.3918 0.00000 298 7.5397 0.00000 299 7.5401 0.00000 300 7.5994 0.00000 301 7.6373 0.00000 302 7.6746 0.00000 303 7.7406 0.00000 304 7.7518 0.00000 305 7.7988 0.00000 306 7.8021 0.00000 307 7.8427 0.00000 308 7.8840 0.00000 309 7.8989 0.00000 310 7.9151 0.00000 311 7.9523 0.00000 312 7.9590 0.00000 313 8.0245 0.00000 314 8.0305 0.00000 315 8.0599 0.00000 316 8.0814 0.00000 317 8.1585 0.00000 318 8.1873 0.00000 319 8.2104 0.00000 320 8.2510 0.00000 321 8.2641 0.00000 322 8.2899 0.00000 323 8.3396 0.00000 324 8.3454 0.00000 325 8.3737 0.00000 326 8.4014 0.00000 327 8.4153 0.00000 328 8.4388 0.00000 329 8.5042 0.00000 330 8.5339 0.00000 331 8.5792 0.00000 332 8.5809 0.00000 333 8.6475 0.00000 334 8.7311 0.00000 335 8.7385 0.00000 336 8.8220 0.00000 337 8.8278 0.00000 338 8.8426 0.00000 339 8.8568 0.00000 340 8.9335 0.00000 341 8.9571 0.00000 342 8.9590 0.00000 343 8.9829 0.00000 344 8.9931 0.00000 345 9.0373 0.00000 346 9.0683 0.00000 347 9.1404 0.00000 348 9.1655 0.00000 349 9.1988 0.00000 350 9.2237 0.00000 351 9.2302 0.00000 352 9.2470 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1138 2.00000 2 -28.1138 2.00000 3 -27.6117 2.00000 4 -27.6116 2.00000 5 -27.5562 2.00000 6 -27.5560 2.00000 7 -27.5495 2.00000 8 -27.5495 2.00000 9 -23.5765 2.00000 10 -23.5697 2.00000 11 -23.5045 2.00000 12 -23.4976 2.00000 13 -23.0446 2.00000 14 -23.0374 2.00000 15 -22.9851 2.00000 16 -22.9831 2.00000 17 -19.9247 2.00000 18 -19.8986 2.00000 19 -19.8547 2.00000 20 -19.8445 2.00000 21 -19.7991 2.00000 22 -19.7963 2.00000 23 -19.7565 2.00000 24 -19.7324 2.00000 25 -19.6804 2.00000 26 -19.6638 2.00000 27 -19.6620 2.00000 28 -19.6317 2.00000 29 -19.6307 2.00000 30 -19.6263 2.00000 31 -19.5857 2.00000 32 -19.5818 2.00000 33 -19.5565 2.00000 34 -19.5550 2.00000 35 -19.5426 2.00000 36 -19.5012 2.00000 37 -19.3671 2.00000 38 -19.3549 2.00000 39 -19.3290 2.00000 40 -19.3179 2.00000 41 -19.3119 2.00000 42 -19.3044 2.00000 43 -19.2531 2.00000 44 -19.2528 2.00000 45 -19.2432 2.00000 46 -19.2410 2.00000 47 -19.2069 2.00000 48 -19.1887 2.00000 49 -19.1499 2.00000 50 -19.1488 2.00000 51 -18.9014 2.00000 52 -18.8616 2.00000 53 -18.8400 2.00000 54 -18.8266 2.00000 55 -18.8140 2.00000 56 -18.7966 2.00000 57 -18.7785 2.00000 58 -18.7758 2.00000 59 -18.7363 2.00000 60 -18.7240 2.00000 61 -18.6842 2.00000 62 -18.6670 2.00000 63 -13.4776 2.00000 64 -13.4755 2.00000 65 -13.1253 2.00000 66 -13.1219 2.00000 67 -12.9050 2.00000 68 -12.9029 2.00000 69 -12.7649 2.00000 70 -12.7614 2.00000 71 -11.6351 2.00000 72 -11.6336 2.00000 73 -11.6121 2.00000 74 -11.6115 2.00000 75 -11.5762 2.00000 76 -11.5759 2.00000 77 -11.1708 2.00000 78 -11.1636 2.00000 79 -11.1501 2.00000 80 -11.1417 2.00000 81 -11.1283 2.00000 82 -11.1282 2.00000 83 -11.1198 2.00000 84 -11.1106 2.00000 85 -11.1008 2.00000 86 -11.0939 2.00000 87 -11.0776 2.00000 88 -11.0742 2.00000 89 -11.0520 2.00000 90 -11.0495 2.00000 91 -11.0474 2.00000 92 -11.0457 2.00000 93 -11.0367 2.00000 94 -11.0356 2.00000 95 -9.5869 2.00000 96 -9.4106 2.00000 97 -9.3531 2.00000 98 -9.1896 2.00000 99 -8.9484 2.00000 100 -8.7841 2.00000 101 -8.7820 2.00000 102 -8.5649 2.00000 103 -8.0514 2.00000 104 -7.9739 2.00000 105 -7.8095 2.00000 106 -7.8070 2.00000 107 -7.7268 2.00000 108 -7.7122 2.00000 109 -7.7042 2.00000 110 -7.6693 2.00000 111 -7.6070 2.00000 112 -7.5368 2.00000 113 -7.5062 2.00000 114 -7.4886 2.00000 115 -7.4759 2.00000 116 -7.4697 2.00000 117 -7.4242 2.00000 118 -7.3894 2.00000 119 -7.3641 2.00000 120 -7.3365 2.00000 121 -7.2662 2.00000 122 -7.2336 2.00000 123 -7.1929 2.00000 124 -7.1355 2.00000 125 -7.0670 2.00000 126 -7.0101 2.00000 127 -6.9441 2.00000 128 -6.9121 2.00000 129 -6.8705 2.00000 130 -6.7343 2.00000 131 -6.6711 2.00000 132 -6.6671 2.00000 133 -6.6486 2.00000 134 -6.5884 2.00000 135 -6.5752 2.00000 136 -6.5454 2.00000 137 -6.4203 2.00000 138 -6.3712 2.00000 139 -6.2741 2.00000 140 -6.2516 2.00000 141 -6.2441 2.00000 142 -6.1192 2.00000 143 -6.1156 2.00000 144 -6.1021 2.00000 145 -5.9182 2.00000 146 -5.8754 2.00000 147 -5.6987 2.00000 148 -5.6877 2.00000 149 -5.4532 2.00000 150 -5.3554 2.00000 151 -5.2830 2.00000 152 -5.2010 2.00000 153 -5.0281 2.00000 154 -4.9489 2.00000 155 -4.8752 2.00000 156 -4.7885 2.00000 157 -4.7195 2.00000 158 -4.7151 2.00000 159 -4.6964 2.00000 160 -4.6951 2.00000 161 -4.6436 2.00000 162 -4.5669 2.00000 163 -4.5415 2.00000 164 -4.4320 2.00000 165 -4.3676 2.00000 166 -4.3573 2.00000 167 -4.1645 2.00000 168 -4.1264 2.00000 169 -3.9385 2.00000 170 -3.7917 2.00000 171 -3.7808 2.00000 172 -3.7773 2.00000 173 -3.7166 2.00000 174 -3.6890 2.00000 175 -3.5910 2.00000 176 -3.5724 2.00000 177 -3.4903 2.00000 178 -3.4853 2.00000 179 -3.4323 2.00000 180 -3.4194 2.00000 181 -3.3466 2.00000 182 -3.2994 2.00000 183 -3.2510 2.00000 184 -3.2481 2.00000 185 -3.2181 2.00000 186 -3.1859 2.00000 187 -3.1844 2.00000 188 -3.1613 2.00000 189 -3.1110 2.00000 190 -3.1067 2.00000 191 -3.0655 2.00000 192 -3.0572 2.00000 193 -2.9611 2.00000 194 -2.9238 2.00000 195 -2.8834 2.00000 196 -2.8475 2.00000 197 -2.8154 2.00000 198 -2.7857 2.00000 199 -2.7804 2.00000 200 -2.7708 2.00000 201 -2.7234 2.00000 202 -2.6934 2.00000 203 -2.5562 2.00000 204 -2.5230 2.00000 205 -2.5027 2.00000 206 -2.4864 2.00000 207 -2.4831 2.00000 208 -2.4467 2.00000 209 -2.3962 2.00000 210 -2.3548 2.00000 211 -2.3445 2.00000 212 -2.2883 2.00000 213 -2.2510 2.00000 214 -2.2506 2.00000 215 -2.2426 2.00000 216 -2.2141 2.00000 217 -2.1439 2.00000 218 -2.1434 2.00000 219 -2.0040 2.00000 220 -1.9824 2.00000 221 -1.9343 2.00000 222 -1.8705 2.00000 223 -1.8456 2.00000 224 -1.8346 2.00000 225 -1.8309 2.00000 226 -1.7918 2.00000 227 -1.7314 2.00000 228 -1.6809 2.00000 229 -1.6553 2.00000 230 -1.6285 2.00000 231 -1.5918 2.00000 232 -1.5834 2.00000 233 -1.5712 2.00000 234 -1.5020 2.00000 235 -1.4430 2.00000 236 -1.4419 2.00000 237 -1.3934 2.00000 238 -1.3833 2.00000 239 -1.3650 2.00000 240 -1.3438 2.00000 241 -1.3385 2.00000 242 -1.3252 2.00000 243 -1.3184 2.00000 244 -1.2671 2.00000 245 -1.2552 2.00000 246 -1.2294 2.00000 247 -1.2152 2.00000 248 -1.1878 2.00000 249 -1.1622 2.00000 250 -1.1463 2.00000 251 -1.1075 2.00000 252 -1.0738 2.00000 253 -1.0635 2.00000 254 -1.0489 2.00000 255 -1.0256 2.00000 256 -0.9964 2.00000 257 -0.9809 2.00000 258 -0.9663 2.00000 259 -0.9626 2.00000 260 -0.9323 2.00000 261 -0.9193 2.00000 262 -0.8983 2.00000 263 -0.8868 2.00000 264 -0.8627 2.00000 265 -0.8199 2.00000 266 -0.7922 2.00000 267 -0.7824 2.00000 268 -0.7282 2.00000 269 -0.6887 2.00000 270 -0.6874 2.00000 271 -0.6542 2.00000 272 -0.6363 2.00000 273 -0.6314 2.00000 274 -0.6143 2.00000 275 -0.5754 2.00000 276 -0.5628 2.00000 277 -0.5004 2.00000 278 -0.4420 2.00000 279 -0.3809 2.00000 280 -0.3255 2.00000 281 5.2425 0.00000 282 5.3542 0.00000 283 5.3884 0.00000 284 6.0225 0.00000 285 6.4757 0.00000 286 6.6218 0.00000 287 6.8262 0.00000 288 6.8298 0.00000 289 7.0079 0.00000 290 7.0971 0.00000 291 7.1214 0.00000 292 7.1486 0.00000 293 7.1718 0.00000 294 7.3530 0.00000 295 7.3537 0.00000 296 7.3704 0.00000 297 7.3910 0.00000 298 7.4511 0.00000 299 7.5770 0.00000 300 7.5810 0.00000 301 7.6378 0.00000 302 7.6763 0.00000 303 7.7011 0.00000 304 7.7161 0.00000 305 7.7781 0.00000 306 7.8066 0.00000 307 7.8381 0.00000 308 7.8505 0.00000 309 7.8868 0.00000 310 7.8919 0.00000 311 7.9428 0.00000 312 7.9580 0.00000 313 8.0287 0.00000 314 8.0303 0.00000 315 8.1082 0.00000 316 8.1098 0.00000 317 8.1656 0.00000 318 8.1822 0.00000 319 8.2029 0.00000 320 8.2118 0.00000 321 8.2297 0.00000 322 8.2615 0.00000 323 8.3758 0.00000 324 8.3943 0.00000 325 8.3966 0.00000 326 8.4247 0.00000 327 8.4611 0.00000 328 8.4922 0.00000 329 8.5072 0.00000 330 8.5333 0.00000 331 8.5673 0.00000 332 8.6206 0.00000 333 8.6971 0.00000 334 8.7418 0.00000 335 8.7550 0.00000 336 8.7584 0.00000 337 8.7825 0.00000 338 8.8079 0.00000 339 8.8103 0.00000 340 8.8338 0.00000 341 8.8442 0.00000 342 8.9144 0.00000 343 8.9415 0.00000 344 9.0089 0.00000 345 9.0426 0.00000 346 9.0524 0.00000 347 9.0578 0.00000 348 9.1042 0.00000 349 9.1323 0.00000 350 9.1944 0.00000 351 9.2997 0.00000 352 9.3013 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1138 2.00000 2 -28.1138 2.00000 3 -27.6117 2.00000 4 -27.6115 2.00000 5 -27.5562 2.00000 6 -27.5560 2.00000 7 -27.5495 2.00000 8 -27.5495 2.00000 9 -23.5779 2.00000 10 -23.5679 2.00000 11 -23.5027 2.00000 12 -23.4992 2.00000 13 -23.0436 2.00000 14 -23.0387 2.00000 15 -22.9863 2.00000 16 -22.9819 2.00000 17 -19.9275 2.00000 18 -19.9062 2.00000 19 -19.8536 2.00000 20 -19.8484 2.00000 21 -19.7966 2.00000 22 -19.7952 2.00000 23 -19.7622 2.00000 24 -19.7114 2.00000 25 -19.6815 2.00000 26 -19.6743 2.00000 27 -19.6420 2.00000 28 -19.6398 2.00000 29 -19.6324 2.00000 30 -19.6243 2.00000 31 -19.5839 2.00000 32 -19.5794 2.00000 33 -19.5646 2.00000 34 -19.5550 2.00000 35 -19.5491 2.00000 36 -19.4899 2.00000 37 -19.3690 2.00000 38 -19.3524 2.00000 39 -19.3279 2.00000 40 -19.3144 2.00000 41 -19.3116 2.00000 42 -19.3074 2.00000 43 -19.2591 2.00000 44 -19.2515 2.00000 45 -19.2445 2.00000 46 -19.2205 2.00000 47 -19.2006 2.00000 48 -19.1952 2.00000 49 -19.1649 2.00000 50 -19.1482 2.00000 51 -18.9018 2.00000 52 -18.8611 2.00000 53 -18.8418 2.00000 54 -18.8275 2.00000 55 -18.8144 2.00000 56 -18.7981 2.00000 57 -18.7800 2.00000 58 -18.7774 2.00000 59 -18.7356 2.00000 60 -18.7235 2.00000 61 -18.6834 2.00000 62 -18.6670 2.00000 63 -13.4817 2.00000 64 -13.4815 2.00000 65 -13.1164 2.00000 66 -13.1131 2.00000 67 -12.9070 2.00000 68 -12.9036 2.00000 69 -12.7651 2.00000 70 -12.7608 2.00000 71 -11.6349 2.00000 72 -11.6345 2.00000 73 -11.6130 2.00000 74 -11.6112 2.00000 75 -11.5774 2.00000 76 -11.5768 2.00000 77 -11.1722 2.00000 78 -11.1643 2.00000 79 -11.1503 2.00000 80 -11.1428 2.00000 81 -11.1287 2.00000 82 -11.1269 2.00000 83 -11.1208 2.00000 84 -11.1104 2.00000 85 -11.1002 2.00000 86 -11.0943 2.00000 87 -11.0775 2.00000 88 -11.0749 2.00000 89 -11.0503 2.00000 90 -11.0499 2.00000 91 -11.0484 2.00000 92 -11.0463 2.00000 93 -11.0371 2.00000 94 -11.0359 2.00000 95 -9.5676 2.00000 96 -9.3744 2.00000 97 -9.3295 2.00000 98 -9.1509 2.00000 99 -9.0032 2.00000 100 -8.8038 2.00000 101 -8.7961 2.00000 102 -8.6525 2.00000 103 -8.0252 2.00000 104 -7.9813 2.00000 105 -7.8220 2.00000 106 -7.7678 2.00000 107 -7.7568 2.00000 108 -7.7503 2.00000 109 -7.6997 2.00000 110 -7.6879 2.00000 111 -7.5733 2.00000 112 -7.5518 2.00000 113 -7.5251 2.00000 114 -7.5188 2.00000 115 -7.4707 2.00000 116 -7.4462 2.00000 117 -7.4295 2.00000 118 -7.3868 2.00000 119 -7.3484 2.00000 120 -7.3064 2.00000 121 -7.2897 2.00000 122 -7.2620 2.00000 123 -7.1340 2.00000 124 -7.1302 2.00000 125 -7.0536 2.00000 126 -6.9671 2.00000 127 -6.9596 2.00000 128 -6.9505 2.00000 129 -6.7798 2.00000 130 -6.7474 2.00000 131 -6.6829 2.00000 132 -6.6592 2.00000 133 -6.6469 2.00000 134 -6.6019 2.00000 135 -6.5948 2.00000 136 -6.5056 2.00000 137 -6.4538 2.00000 138 -6.3306 2.00000 139 -6.2739 2.00000 140 -6.2595 2.00000 141 -6.2376 2.00000 142 -6.1634 2.00000 143 -6.1435 2.00000 144 -6.0751 2.00000 145 -5.9063 2.00000 146 -5.8888 2.00000 147 -5.7235 2.00000 148 -5.6673 2.00000 149 -5.4352 2.00000 150 -5.3680 2.00000 151 -5.2027 2.00000 152 -5.1939 2.00000 153 -5.0484 2.00000 154 -4.9635 2.00000 155 -4.9315 2.00000 156 -4.7950 2.00000 157 -4.7708 2.00000 158 -4.7683 2.00000 159 -4.6694 2.00000 160 -4.6537 2.00000 161 -4.6071 2.00000 162 -4.5822 2.00000 163 -4.5233 2.00000 164 -4.4302 2.00000 165 -4.3313 2.00000 166 -4.2891 2.00000 167 -4.2362 2.00000 168 -4.2042 2.00000 169 -3.8915 2.00000 170 -3.8707 2.00000 171 -3.8152 2.00000 172 -3.7739 2.00000 173 -3.6787 2.00000 174 -3.6728 2.00000 175 -3.6049 2.00000 176 -3.5572 2.00000 177 -3.4165 2.00000 178 -3.3756 2.00000 179 -3.3400 2.00000 180 -3.3255 2.00000 181 -3.2880 2.00000 182 -3.2755 2.00000 183 -3.2612 2.00000 184 -3.2322 2.00000 185 -3.2092 2.00000 186 -3.1951 2.00000 187 -3.1754 2.00000 188 -3.1724 2.00000 189 -3.1541 2.00000 190 -3.1404 2.00000 191 -3.0634 2.00000 192 -3.0578 2.00000 193 -3.0235 2.00000 194 -3.0156 2.00000 195 -2.8889 2.00000 196 -2.8567 2.00000 197 -2.8504 2.00000 198 -2.8390 2.00000 199 -2.8220 2.00000 200 -2.7668 2.00000 201 -2.7209 2.00000 202 -2.6845 2.00000 203 -2.5725 2.00000 204 -2.5683 2.00000 205 -2.5673 2.00000 206 -2.5551 2.00000 207 -2.4835 2.00000 208 -2.4832 2.00000 209 -2.3659 2.00000 210 -2.3408 2.00000 211 -2.2805 2.00000 212 -2.2759 2.00000 213 -2.2753 2.00000 214 -2.2426 2.00000 215 -2.2229 2.00000 216 -2.2150 2.00000 217 -2.1835 2.00000 218 -2.0962 2.00000 219 -1.9958 2.00000 220 -1.9534 2.00000 221 -1.8722 2.00000 222 -1.8703 2.00000 223 -1.8223 2.00000 224 -1.7993 2.00000 225 -1.7981 2.00000 226 -1.7562 2.00000 227 -1.7532 2.00000 228 -1.6910 2.00000 229 -1.6340 2.00000 230 -1.6165 2.00000 231 -1.5941 2.00000 232 -1.5800 2.00000 233 -1.5638 2.00000 234 -1.5351 2.00000 235 -1.4529 2.00000 236 -1.4513 2.00000 237 -1.4297 2.00000 238 -1.3730 2.00000 239 -1.3703 2.00000 240 -1.3353 2.00000 241 -1.3180 2.00000 242 -1.3080 2.00000 243 -1.2788 2.00000 244 -1.2776 2.00000 245 -1.2695 2.00000 246 -1.2327 2.00000 247 -1.2275 2.00000 248 -1.2053 2.00000 249 -1.1472 2.00000 250 -1.1290 2.00000 251 -1.0997 2.00000 252 -1.0776 2.00000 253 -1.0671 2.00000 254 -1.0627 2.00000 255 -1.0429 2.00000 256 -1.0081 2.00000 257 -0.9971 2.00000 258 -0.9819 2.00000 259 -0.9776 2.00000 260 -0.9725 2.00000 261 -0.9025 2.00000 262 -0.8971 2.00000 263 -0.8962 2.00000 264 -0.8943 2.00000 265 -0.8309 2.00000 266 -0.8304 2.00000 267 -0.7880 2.00000 268 -0.7342 2.00000 269 -0.7245 2.00000 270 -0.6657 2.00000 271 -0.6639 2.00000 272 -0.6409 2.00000 273 -0.6212 2.00000 274 -0.6093 2.00000 275 -0.5783 2.00000 276 -0.5547 2.00000 277 -0.4694 2.00000 278 -0.4619 2.00000 279 -0.3769 2.00000 280 -0.3289 2.00000 281 5.1980 0.00000 282 5.4509 0.00000 283 6.1941 0.00000 284 6.2304 0.00000 285 6.3128 0.00000 286 6.3338 0.00000 287 6.6796 0.00000 288 6.6928 0.00000 289 6.8084 0.00000 290 6.8269 0.00000 291 7.0316 0.00000 292 7.0880 0.00000 293 7.1602 0.00000 294 7.1876 0.00000 295 7.1880 0.00000 296 7.2810 0.00000 297 7.2943 0.00000 298 7.3980 0.00000 299 7.5229 0.00000 300 7.6010 0.00000 301 7.6244 0.00000 302 7.6437 0.00000 303 7.6827 0.00000 304 7.7321 0.00000 305 7.7741 0.00000 306 7.8697 0.00000 307 7.8940 0.00000 308 7.9210 0.00000 309 7.9311 0.00000 310 7.9771 0.00000 311 8.0008 0.00000 312 8.0546 0.00000 313 8.0562 0.00000 314 8.0835 0.00000 315 8.1031 0.00000 316 8.1101 0.00000 317 8.1845 0.00000 318 8.1845 0.00000 319 8.2354 0.00000 320 8.2568 0.00000 321 8.2618 0.00000 322 8.2889 0.00000 323 8.3178 0.00000 324 8.3564 0.00000 325 8.4611 0.00000 326 8.4756 0.00000 327 8.5400 0.00000 328 8.5611 0.00000 329 8.5672 0.00000 330 8.5982 0.00000 331 8.6412 0.00000 332 8.6845 0.00000 333 8.7170 0.00000 334 8.7311 0.00000 335 8.7416 0.00000 336 8.7444 0.00000 337 8.8352 0.00000 338 8.8834 0.00000 339 8.9170 0.00000 340 8.9460 0.00000 341 8.9791 0.00000 342 8.9990 0.00000 343 8.9990 0.00000 344 9.0203 0.00000 345 9.0256 0.00000 346 9.1174 0.00000 347 9.1362 0.00000 348 9.1627 0.00000 349 9.1647 0.00000 350 9.1880 0.00000 351 9.2162 0.00000 352 9.2714 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1138 2.00000 2 -28.1138 2.00000 3 -27.6116 2.00000 4 -27.6116 2.00000 5 -27.5561 2.00000 6 -27.5561 2.00000 7 -27.5495 2.00000 8 -27.5495 2.00000 9 -23.5772 2.00000 10 -23.5687 2.00000 11 -23.5037 2.00000 12 -23.4984 2.00000 13 -23.0442 2.00000 14 -23.0381 2.00000 15 -22.9857 2.00000 16 -22.9825 2.00000 17 -19.9223 2.00000 18 -19.9127 2.00000 19 -19.8514 2.00000 20 -19.8481 2.00000 21 -19.7979 2.00000 22 -19.7977 2.00000 23 -19.7563 2.00000 24 -19.7221 2.00000 25 -19.6783 2.00000 26 -19.6694 2.00000 27 -19.6409 2.00000 28 -19.6383 2.00000 29 -19.6303 2.00000 30 -19.6284 2.00000 31 -19.5935 2.00000 32 -19.5784 2.00000 33 -19.5584 2.00000 34 -19.5549 2.00000 35 -19.5508 2.00000 36 -19.4897 2.00000 37 -19.3677 2.00000 38 -19.3533 2.00000 39 -19.3280 2.00000 40 -19.3129 2.00000 41 -19.3127 2.00000 42 -19.3075 2.00000 43 -19.2549 2.00000 44 -19.2510 2.00000 45 -19.2493 2.00000 46 -19.2249 2.00000 47 -19.2031 2.00000 48 -19.1889 2.00000 49 -19.1614 2.00000 50 -19.1520 2.00000 51 -18.9024 2.00000 52 -18.8611 2.00000 53 -18.8419 2.00000 54 -18.8279 2.00000 55 -18.8147 2.00000 56 -18.7974 2.00000 57 -18.7794 2.00000 58 -18.7777 2.00000 59 -18.7359 2.00000 60 -18.7236 2.00000 61 -18.6836 2.00000 62 -18.6670 2.00000 63 -13.4822 2.00000 64 -13.4811 2.00000 65 -13.1164 2.00000 66 -13.1130 2.00000 67 -12.9056 2.00000 68 -12.9051 2.00000 69 -12.7629 2.00000 70 -12.7627 2.00000 71 -11.6352 2.00000 72 -11.6347 2.00000 73 -11.6125 2.00000 74 -11.6117 2.00000 75 -11.5772 2.00000 76 -11.5770 2.00000 77 -11.1690 2.00000 78 -11.1689 2.00000 79 -11.1471 2.00000 80 -11.1468 2.00000 81 -11.1245 2.00000 82 -11.1236 2.00000 83 -11.1204 2.00000 84 -11.1192 2.00000 85 -11.0957 2.00000 86 -11.0955 2.00000 87 -11.0766 2.00000 88 -11.0764 2.00000 89 -11.0496 2.00000 90 -11.0495 2.00000 91 -11.0481 2.00000 92 -11.0480 2.00000 93 -11.0364 2.00000 94 -11.0362 2.00000 95 -9.5668 2.00000 96 -9.3751 2.00000 97 -9.3303 2.00000 98 -9.1515 2.00000 99 -8.9943 2.00000 100 -8.8138 2.00000 101 -8.7972 2.00000 102 -8.6493 2.00000 103 -8.0059 2.00000 104 -7.9963 2.00000 105 -7.8163 2.00000 106 -7.7841 2.00000 107 -7.7610 2.00000 108 -7.7312 2.00000 109 -7.6910 2.00000 110 -7.6460 2.00000 111 -7.6376 2.00000 112 -7.5765 2.00000 113 -7.5265 2.00000 114 -7.5217 2.00000 115 -7.4629 2.00000 116 -7.4243 2.00000 117 -7.4199 2.00000 118 -7.3961 2.00000 119 -7.3464 2.00000 120 -7.3250 2.00000 121 -7.2738 2.00000 122 -7.2489 2.00000 123 -7.1424 2.00000 124 -7.1255 2.00000 125 -7.0744 2.00000 126 -6.9513 2.00000 127 -6.9414 2.00000 128 -6.9320 2.00000 129 -6.8243 2.00000 130 -6.7509 2.00000 131 -6.7067 2.00000 132 -6.6718 2.00000 133 -6.6407 2.00000 134 -6.5845 2.00000 135 -6.5804 2.00000 136 -6.5143 2.00000 137 -6.4341 2.00000 138 -6.3034 2.00000 139 -6.2988 2.00000 140 -6.2549 2.00000 141 -6.2429 2.00000 142 -6.1595 2.00000 143 -6.1552 2.00000 144 -6.0747 2.00000 145 -5.9064 2.00000 146 -5.8891 2.00000 147 -5.7044 2.00000 148 -5.6877 2.00000 149 -5.4049 2.00000 150 -5.3780 2.00000 151 -5.2265 2.00000 152 -5.2013 2.00000 153 -5.0214 2.00000 154 -5.0114 2.00000 155 -4.8616 2.00000 156 -4.8236 2.00000 157 -4.7611 2.00000 158 -4.7200 2.00000 159 -4.7168 2.00000 160 -4.6700 2.00000 161 -4.6043 2.00000 162 -4.5780 2.00000 163 -4.4911 2.00000 164 -4.4773 2.00000 165 -4.3310 2.00000 166 -4.2948 2.00000 167 -4.2446 2.00000 168 -4.1971 2.00000 169 -3.9010 2.00000 170 -3.8675 2.00000 171 -3.8191 2.00000 172 -3.7653 2.00000 173 -3.6766 2.00000 174 -3.6718 2.00000 175 -3.5971 2.00000 176 -3.5487 2.00000 177 -3.4051 2.00000 178 -3.4009 2.00000 179 -3.3353 2.00000 180 -3.3320 2.00000 181 -3.3074 2.00000 182 -3.2800 2.00000 183 -3.2577 2.00000 184 -3.2329 2.00000 185 -3.2308 2.00000 186 -3.1830 2.00000 187 -3.1705 2.00000 188 -3.1518 2.00000 189 -3.1264 2.00000 190 -3.1259 2.00000 191 -3.0836 2.00000 192 -3.0370 2.00000 193 -3.0320 2.00000 194 -3.0162 2.00000 195 -2.8888 2.00000 196 -2.8487 2.00000 197 -2.8290 2.00000 198 -2.8278 2.00000 199 -2.7998 2.00000 200 -2.7889 2.00000 201 -2.7299 2.00000 202 -2.7227 2.00000 203 -2.5791 2.00000 204 -2.5756 2.00000 205 -2.5635 2.00000 206 -2.5572 2.00000 207 -2.4830 2.00000 208 -2.4803 2.00000 209 -2.3419 2.00000 210 -2.3098 2.00000 211 -2.3023 2.00000 212 -2.2946 2.00000 213 -2.2643 2.00000 214 -2.2344 2.00000 215 -2.2309 2.00000 216 -2.2299 2.00000 217 -2.1794 2.00000 218 -2.1142 2.00000 219 -2.0038 2.00000 220 -1.9523 2.00000 221 -1.8799 2.00000 222 -1.8521 2.00000 223 -1.8377 2.00000 224 -1.8117 2.00000 225 -1.7903 2.00000 226 -1.7575 2.00000 227 -1.7402 2.00000 228 -1.7095 2.00000 229 -1.6359 2.00000 230 -1.6284 2.00000 231 -1.5911 2.00000 232 -1.5775 2.00000 233 -1.5353 2.00000 234 -1.5255 2.00000 235 -1.4685 2.00000 236 -1.4402 2.00000 237 -1.4235 2.00000 238 -1.3837 2.00000 239 -1.3598 2.00000 240 -1.3407 2.00000 241 -1.3353 2.00000 242 -1.2932 2.00000 243 -1.2769 2.00000 244 -1.2741 2.00000 245 -1.2677 2.00000 246 -1.2429 2.00000 247 -1.2156 2.00000 248 -1.1909 2.00000 249 -1.1891 2.00000 250 -1.1148 2.00000 251 -1.1067 2.00000 252 -1.1004 2.00000 253 -1.0539 2.00000 254 -1.0514 2.00000 255 -1.0452 2.00000 256 -1.0198 2.00000 257 -1.0015 2.00000 258 -0.9701 2.00000 259 -0.9654 2.00000 260 -0.9490 2.00000 261 -0.9205 2.00000 262 -0.9122 2.00000 263 -0.8988 2.00000 264 -0.8927 2.00000 265 -0.8149 2.00000 266 -0.8107 2.00000 267 -0.7859 2.00000 268 -0.7296 2.00000 269 -0.7198 2.00000 270 -0.6666 2.00000 271 -0.6646 2.00000 272 -0.6415 2.00000 273 -0.6330 2.00000 274 -0.6207 2.00000 275 -0.5726 2.00000 276 -0.5660 2.00000 277 -0.5187 2.00000 278 -0.3886 2.00000 279 -0.3816 2.00000 280 -0.3579 2.00000 281 5.3938 0.00000 282 5.6466 0.00000 283 5.7482 0.00000 284 5.8891 0.00000 285 6.4171 0.00000 286 6.4477 0.00000 287 6.5830 0.00000 288 6.6432 0.00000 289 6.8581 0.00000 290 6.9077 0.00000 291 7.0548 0.00000 292 7.1298 0.00000 293 7.1841 0.00000 294 7.2108 0.00000 295 7.2419 0.00000 296 7.3735 0.00000 297 7.4098 0.00000 298 7.4653 0.00000 299 7.5009 0.00000 300 7.5756 0.00000 301 7.5970 0.00000 302 7.6539 0.00000 303 7.7035 0.00000 304 7.7636 0.00000 305 7.8316 0.00000 306 7.8457 0.00000 307 7.8630 0.00000 308 7.8767 0.00000 309 7.9357 0.00000 310 7.9406 0.00000 311 7.9621 0.00000 312 7.9640 0.00000 313 8.0534 0.00000 314 8.0716 0.00000 315 8.1007 0.00000 316 8.1062 0.00000 317 8.1308 0.00000 318 8.1417 0.00000 319 8.2435 0.00000 320 8.2705 0.00000 321 8.3291 0.00000 322 8.3438 0.00000 323 8.3751 0.00000 324 8.3769 0.00000 325 8.3982 0.00000 326 8.4641 0.00000 327 8.5003 0.00000 328 8.5243 0.00000 329 8.5779 0.00000 330 8.5892 0.00000 331 8.6117 0.00000 332 8.6258 0.00000 333 8.6747 0.00000 334 8.7222 0.00000 335 8.7332 0.00000 336 8.7575 0.00000 337 8.8282 0.00000 338 8.8470 0.00000 339 8.9210 0.00000 340 8.9378 0.00000 341 8.9580 0.00000 342 9.0015 0.00000 343 9.0109 0.00000 344 9.0276 0.00000 345 9.0728 0.00000 346 9.1024 0.00000 347 9.1219 0.00000 348 9.1316 0.00000 349 9.2165 0.00000 350 9.2214 0.00000 351 9.2287 0.00000 352 9.2856 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1138 2.00000 2 -28.1138 2.00000 3 -27.6117 2.00000 4 -27.6116 2.00000 5 -27.5562 2.00000 6 -27.5560 2.00000 7 -27.5495 2.00000 8 -27.5495 2.00000 9 -23.5764 2.00000 10 -23.5695 2.00000 11 -23.5045 2.00000 12 -23.4976 2.00000 13 -23.0447 2.00000 14 -23.0375 2.00000 15 -22.9852 2.00000 16 -22.9832 2.00000 17 -19.9291 2.00000 18 -19.9035 2.00000 19 -19.8522 2.00000 20 -19.8479 2.00000 21 -19.8029 2.00000 22 -19.7946 2.00000 23 -19.7509 2.00000 24 -19.7303 2.00000 25 -19.6784 2.00000 26 -19.6611 2.00000 27 -19.6457 2.00000 28 -19.6418 2.00000 29 -19.6305 2.00000 30 -19.6290 2.00000 31 -19.5897 2.00000 32 -19.5773 2.00000 33 -19.5559 2.00000 34 -19.5559 2.00000 35 -19.5547 2.00000 36 -19.4894 2.00000 37 -19.3651 2.00000 38 -19.3543 2.00000 39 -19.3287 2.00000 40 -19.3176 2.00000 41 -19.3102 2.00000 42 -19.3048 2.00000 43 -19.2546 2.00000 44 -19.2514 2.00000 45 -19.2460 2.00000 46 -19.2324 2.00000 47 -19.2042 2.00000 48 -19.1820 2.00000 49 -19.1594 2.00000 50 -19.1560 2.00000 51 -18.9017 2.00000 52 -18.8621 2.00000 53 -18.8419 2.00000 54 -18.8285 2.00000 55 -18.8150 2.00000 56 -18.7966 2.00000 57 -18.7788 2.00000 58 -18.7777 2.00000 59 -18.7359 2.00000 60 -18.7236 2.00000 61 -18.6839 2.00000 62 -18.6669 2.00000 63 -13.4829 2.00000 64 -13.4804 2.00000 65 -13.1163 2.00000 66 -13.1128 2.00000 67 -12.9065 2.00000 68 -12.9040 2.00000 69 -12.7651 2.00000 70 -12.7605 2.00000 71 -11.6354 2.00000 72 -11.6347 2.00000 73 -11.6138 2.00000 74 -11.6104 2.00000 75 -11.5773 2.00000 76 -11.5769 2.00000 77 -11.1719 2.00000 78 -11.1646 2.00000 79 -11.1507 2.00000 80 -11.1423 2.00000 81 -11.1281 2.00000 82 -11.1278 2.00000 83 -11.1202 2.00000 84 -11.1119 2.00000 85 -11.1010 2.00000 86 -11.0938 2.00000 87 -11.0777 2.00000 88 -11.0744 2.00000 89 -11.0507 2.00000 90 -11.0507 2.00000 91 -11.0480 2.00000 92 -11.0458 2.00000 93 -11.0369 2.00000 94 -11.0355 2.00000 95 -9.5628 2.00000 96 -9.3795 2.00000 97 -9.3303 2.00000 98 -9.1527 2.00000 99 -8.9875 2.00000 100 -8.8156 2.00000 101 -8.8057 2.00000 102 -8.6446 2.00000 103 -8.0194 2.00000 104 -7.9617 2.00000 105 -7.8178 2.00000 106 -7.8149 2.00000 107 -7.7583 2.00000 108 -7.7221 2.00000 109 -7.6908 2.00000 110 -7.6784 2.00000 111 -7.5950 2.00000 112 -7.5611 2.00000 113 -7.5435 2.00000 114 -7.4951 2.00000 115 -7.4681 2.00000 116 -7.4448 2.00000 117 -7.4255 2.00000 118 -7.4059 2.00000 119 -7.3614 2.00000 120 -7.3151 2.00000 121 -7.2885 2.00000 122 -7.2147 2.00000 123 -7.1625 2.00000 124 -7.1317 2.00000 125 -7.0476 2.00000 126 -6.9445 2.00000 127 -6.9423 2.00000 128 -6.9305 2.00000 129 -6.8410 2.00000 130 -6.7565 2.00000 131 -6.7036 2.00000 132 -6.6769 2.00000 133 -6.6584 2.00000 134 -6.5928 2.00000 135 -6.5586 2.00000 136 -6.5088 2.00000 137 -6.4248 2.00000 138 -6.3069 2.00000 139 -6.2906 2.00000 140 -6.2565 2.00000 141 -6.2421 2.00000 142 -6.1845 2.00000 143 -6.1361 2.00000 144 -6.0732 2.00000 145 -5.9235 2.00000 146 -5.8657 2.00000 147 -5.7145 2.00000 148 -5.6920 2.00000 149 -5.4166 2.00000 150 -5.3262 2.00000 151 -5.2613 2.00000 152 -5.1971 2.00000 153 -5.0491 2.00000 154 -4.9979 2.00000 155 -4.8983 2.00000 156 -4.7766 2.00000 157 -4.7358 2.00000 158 -4.7180 2.00000 159 -4.7046 2.00000 160 -4.6878 2.00000 161 -4.6098 2.00000 162 -4.5733 2.00000 163 -4.5413 2.00000 164 -4.4574 2.00000 165 -4.3226 2.00000 166 -4.3047 2.00000 167 -4.2449 2.00000 168 -4.2000 2.00000 169 -3.9040 2.00000 170 -3.8622 2.00000 171 -3.8263 2.00000 172 -3.7615 2.00000 173 -3.6859 2.00000 174 -3.6735 2.00000 175 -3.5518 2.00000 176 -3.5440 2.00000 177 -3.4267 2.00000 178 -3.4043 2.00000 179 -3.3376 2.00000 180 -3.3118 2.00000 181 -3.3031 2.00000 182 -3.2937 2.00000 183 -3.2733 2.00000 184 -3.2356 2.00000 185 -3.2163 2.00000 186 -3.1796 2.00000 187 -3.1529 2.00000 188 -3.1407 2.00000 189 -3.1271 2.00000 190 -3.1194 2.00000 191 -3.0797 2.00000 192 -3.0693 2.00000 193 -3.0591 2.00000 194 -3.0125 2.00000 195 -2.8882 2.00000 196 -2.8799 2.00000 197 -2.8305 2.00000 198 -2.7889 2.00000 199 -2.7854 2.00000 200 -2.7701 2.00000 201 -2.7301 2.00000 202 -2.7273 2.00000 203 -2.5931 2.00000 204 -2.5779 2.00000 205 -2.5616 2.00000 206 -2.5523 2.00000 207 -2.4726 2.00000 208 -2.4711 2.00000 209 -2.3862 2.00000 210 -2.3047 2.00000 211 -2.3017 2.00000 212 -2.2704 2.00000 213 -2.2601 2.00000 214 -2.2518 2.00000 215 -2.2432 2.00000 216 -2.2098 2.00000 217 -2.1618 2.00000 218 -2.1309 2.00000 219 -2.0119 2.00000 220 -1.9515 2.00000 221 -1.8834 2.00000 222 -1.8514 2.00000 223 -1.8415 2.00000 224 -1.8336 2.00000 225 -1.7830 2.00000 226 -1.7575 2.00000 227 -1.7328 2.00000 228 -1.7277 2.00000 229 -1.6313 2.00000 230 -1.6072 2.00000 231 -1.5923 2.00000 232 -1.5891 2.00000 233 -1.5405 2.00000 234 -1.5061 2.00000 235 -1.4469 2.00000 236 -1.4361 2.00000 237 -1.4219 2.00000 238 -1.3857 2.00000 239 -1.3843 2.00000 240 -1.3377 2.00000 241 -1.3291 2.00000 242 -1.3270 2.00000 243 -1.3206 2.00000 244 -1.2953 2.00000 245 -1.2507 2.00000 246 -1.2456 2.00000 247 -1.2227 2.00000 248 -1.1724 2.00000 249 -1.1548 2.00000 250 -1.1333 2.00000 251 -1.0864 2.00000 252 -1.0741 2.00000 253 -1.0733 2.00000 254 -1.0533 2.00000 255 -1.0173 2.00000 256 -0.9972 2.00000 257 -0.9864 2.00000 258 -0.9712 2.00000 259 -0.9670 2.00000 260 -0.9511 2.00000 261 -0.9476 2.00000 262 -0.9253 2.00000 263 -0.9077 2.00000 264 -0.8973 2.00000 265 -0.8211 2.00000 266 -0.7878 2.00000 267 -0.7842 2.00000 268 -0.7263 2.00000 269 -0.7079 2.00000 270 -0.6883 2.00000 271 -0.6627 2.00000 272 -0.6422 2.00000 273 -0.6382 2.00000 274 -0.6190 2.00000 275 -0.5799 2.00000 276 -0.5587 2.00000 277 -0.5098 2.00000 278 -0.4419 2.00000 279 -0.3707 2.00000 280 -0.3265 2.00000 281 5.4987 0.00000 282 5.6817 0.00000 283 5.8891 0.00000 284 5.8907 0.00000 285 6.1304 0.00000 286 6.1905 0.00000 287 6.3917 0.00000 288 6.7751 0.00000 289 6.9473 0.00000 290 6.9539 0.00000 291 7.1504 0.00000 292 7.1838 0.00000 293 7.2042 0.00000 294 7.2068 0.00000 295 7.3278 0.00000 296 7.3462 0.00000 297 7.4190 0.00000 298 7.4509 0.00000 299 7.5763 0.00000 300 7.5916 0.00000 301 7.6494 0.00000 302 7.6648 0.00000 303 7.7080 0.00000 304 7.7446 0.00000 305 7.7777 0.00000 306 7.8139 0.00000 307 7.8689 0.00000 308 7.8805 0.00000 309 7.8999 0.00000 310 7.9391 0.00000 311 7.9657 0.00000 312 8.0099 0.00000 313 8.0242 0.00000 314 8.0832 0.00000 315 8.1061 0.00000 316 8.1257 0.00000 317 8.1347 0.00000 318 8.1775 0.00000 319 8.1961 0.00000 320 8.2600 0.00000 321 8.2708 0.00000 322 8.3007 0.00000 323 8.3139 0.00000 324 8.3931 0.00000 325 8.4036 0.00000 326 8.4261 0.00000 327 8.5018 0.00000 328 8.5187 0.00000 329 8.5568 0.00000 330 8.6609 0.00000 331 8.6730 0.00000 332 8.6794 0.00000 333 8.7025 0.00000 334 8.7349 0.00000 335 8.7384 0.00000 336 8.8079 0.00000 337 8.8273 0.00000 338 8.8490 0.00000 339 8.8704 0.00000 340 8.9415 0.00000 341 8.9524 0.00000 342 8.9734 0.00000 343 8.9802 0.00000 344 9.0483 0.00000 345 9.0527 0.00000 346 9.0878 0.00000 347 9.1255 0.00000 348 9.1790 0.00000 349 9.2220 0.00000 350 9.2223 0.00000 351 9.2413 0.00000 352 9.2526 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.123 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.123 -2.142 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.760 0.000 -0.000 -16.513 0.000 -0.000 -0.001 -0.002 0.000 -16.761 0.001 0.000 -16.514 0.001 -0.002 -0.002 -0.000 0.001 -16.762 -0.000 0.001 -16.515 -0.000 -0.000 -16.513 0.000 -0.000 -16.262 0.000 -0.000 -0.001 -0.001 0.000 -16.514 0.001 0.000 -16.263 0.001 -0.001 -0.002 -0.000 0.001 -16.515 -0.000 0.001 -16.265 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.020 -0.030 0.000 0.020 0.030 0.000 0.000 -0.000 -0.001 0.001 -0.007 0.216 0.000 0.092 0.033 0.000 -0.079 -0.017 0.000 0.000 0.003 0.000 -0.001 0.000 0.000 3.326 0.000 0.000 -1.300 0.000 0.000 0.032 0.015 0.000 0.000 0.000 -0.020 0.092 0.000 3.313 0.029 0.000 -1.302 -0.018 0.000 0.000 0.035 -0.016 -0.010 -0.030 0.033 0.000 0.029 3.175 0.000 -0.018 -1.176 0.000 0.000 -0.023 -0.013 -0.000 0.000 0.000 -1.300 0.000 0.000 1.284 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 0.020 -0.079 0.000 -1.302 -0.018 0.000 1.301 0.008 0.000 0.000 -0.028 0.016 0.009 0.030 -0.017 0.000 -0.018 -1.176 0.000 0.008 1.187 0.000 0.000 0.018 0.012 0.003 0.000 0.000 0.032 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 -0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.016 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.010 -0.000 0.000 0.009 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985361 Edisp (eV): -12.58312 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.28032 1156.28032 1156.28032 Ewald -5222.02011 -8178.08396 -7473.50744 0.00000 -0.00000 436.51167 Hartree 5996.58985 3910.36346 4285.12026 -0.00002 -0.00003 297.28548 E(xc) -2509.81783 -2513.74674 -2512.00356 0.00014 0.00002 1.20876 Local -9059.05638 -4197.00631 -5134.06429 0.00176 0.00006 -707.50550 n-local -688.37957 -695.92358 -691.18567 -0.01485 0.00068 -0.97346 augment 157.48247 168.65383 158.19946 -0.00124 0.00010 -1.09452 Kinetic 10182.74712 10363.81635 10224.80971 0.06220 -0.00039 -25.73854 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.86865 -14.45480 -13.70412 -0.00000 0.00000 0.39879 ------------------------------------------------------------------------------------- Total -0.04277 -0.10144 -0.05533 0.00000 0.00000 0.09269 in kB -0.04589 -0.10883 -0.05936 0.00000 0.00000 0.09944 external pressure = -0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.35 direct lattice vectors reciprocal lattice vectors 19.677150217 0.000000000 -0.083537112 0.050839745 -0.062318601 0.004564371 9.838575109 8.023286667 -0.041768556 0.000000000 0.124637202 0.000000000 -0.849553324 0.000000000 9.462656295 0.000448817 0.000000000 0.105718866 length of vectors 19.677327540 12.695370563 9.500716026 0.080555081 0.124637202 0.105719819 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.846E-06 0.552E+02 0.130E+03 0.134E-10 -.558E+02 0.698E+00 0.271E-19 0.555E+00 -.182E-02 -.145E-06 -.101E-02 0.130E+03 -.846E-06 -.552E+02 -.130E+03 -.134E-10 0.558E+02 -.698E+00 -.271E-19 -.555E+00 0.182E-02 0.145E-06 0.101E-02 -.134E+03 -.216E-05 0.517E+02 0.133E+03 -.128E-10 -.523E+02 0.112E+01 0.000E+00 0.515E+00 0.173E-02 0.925E-07 0.679E-03 0.134E+03 0.216E-05 -.517E+02 -.133E+03 0.122E-10 0.523E+02 -.112E+01 0.000E+00 -.515E+00 -.173E-02 -.925E-07 -.679E-03 -.332E+02 -.761E+02 -.647E+02 0.327E+02 0.754E+02 0.654E+02 0.431E+00 0.598E+00 -.578E+00 -.335E-02 0.517E-03 0.159E-02 0.332E+02 -.761E+02 0.647E+02 -.327E+02 0.754E+02 -.654E+02 -.431E+00 0.598E+00 0.578E+00 0.335E-02 0.517E-03 -.159E-02 0.332E+02 0.761E+02 0.647E+02 -.327E+02 -.754E+02 -.654E+02 -.431E+00 -.598E+00 0.578E+00 0.335E-02 -.517E-03 -.159E-02 -.332E+02 0.761E+02 -.647E+02 0.327E+02 -.754E+02 0.654E+02 0.431E+00 -.598E+00 -.578E+00 -.335E-02 -.517E-03 0.159E-02 -.742E-12 0.318E-13 -.199E-11 -.442E-12 -.954E-12 0.376E-13 -.631E-28 0.000E+00 -.101E-27 -.178E-11 -.622E-12 0.362E-12 -.307E-13 0.176E-12 0.475E-13 -.194E-12 -.538E-13 -.519E-13 -.126E-27 0.000E+00 0.000E+00 0.105E-11 0.109E-11 -.104E-11 -.532E-13 -.597E-13 -.196E-13 -.415E-11 0.813E-11 0.150E-11 0.000E+00 0.000E+00 -.202E-27 -.132E-11 -.213E-11 0.152E-11 -.407E-12 -.331E-12 0.188E-11 -.229E-11 -.167E-11 0.167E-12 0.252E-28 0.000E+00 0.000E+00 0.180E-11 0.686E-12 -.193E-11 -.170E+01 0.504E+01 0.764E+01 0.165E+01 -.495E+01 -.840E+01 0.522E-01 -.738E-01 0.737E+00 0.833E-04 0.435E-03 -.690E-03 0.170E+01 0.504E+01 -.764E+01 -.165E+01 -.495E+01 0.840E+01 -.522E-01 -.738E-01 -.737E+00 -.832E-04 0.435E-03 0.690E-03 0.170E+01 -.504E+01 -.764E+01 -.165E+01 0.495E+01 0.840E+01 -.522E-01 0.738E-01 -.737E+00 -.833E-04 -.435E-03 0.690E-03 -.170E+01 -.504E+01 0.764E+01 0.165E+01 0.495E+01 -.840E+01 0.522E-01 0.738E-01 0.737E+00 0.832E-04 -.435E-03 -.690E-03 -.641E+02 -.546E+01 -.131E+01 0.633E+02 0.397E+01 0.261E+01 0.869E+00 0.150E+01 -.132E+01 -.226E-02 -.314E-04 0.300E-03 0.641E+02 -.546E+01 0.131E+01 -.633E+02 0.397E+01 -.261E+01 -.869E+00 0.150E+01 0.132E+01 0.226E-02 -.313E-04 -.300E-03 0.641E+02 0.546E+01 0.131E+01 -.633E+02 -.397E+01 -.261E+01 -.869E+00 -.150E+01 0.132E+01 0.226E-02 0.314E-04 -.300E-03 -.641E+02 0.546E+01 -.131E+01 0.633E+02 -.397E+01 0.261E+01 0.869E+00 -.150E+01 -.132E+01 -.226E-02 0.313E-04 0.300E-03 0.391E+02 0.515E+01 0.738E+01 -.413E+02 -.504E+01 -.664E+01 0.211E+01 -.130E+00 -.732E+00 0.185E-02 0.341E-02 0.186E-03 -.391E+02 0.515E+01 -.738E+01 0.413E+02 -.504E+01 0.664E+01 -.211E+01 -.130E+00 0.732E+00 -.185E-02 0.341E-02 -.186E-03 -.391E+02 -.515E+01 -.738E+01 0.413E+02 0.504E+01 0.664E+01 -.211E+01 0.130E+00 0.732E+00 -.185E-02 -.341E-02 -.186E-03 0.391E+02 -.515E+01 0.738E+01 -.413E+02 0.504E+01 -.664E+01 0.211E+01 0.130E+00 -.732E+00 0.185E-02 -.341E-02 0.186E-03 0.280E+02 -.566E-05 -.583E+02 -.285E+02 -.838E-11 0.586E+02 0.492E+00 0.000E+00 -.269E+00 -.385E-03 0.635E-07 -.199E-03 -.280E+02 0.566E-05 0.583E+02 0.285E+02 0.628E-11 -.586E+02 -.492E+00 0.000E+00 0.269E+00 0.385E-03 -.634E-07 0.199E-03 0.159E+02 -.126E-05 0.827E+02 -.160E+02 -.109E-10 -.832E+02 0.172E+00 0.108E-18 0.611E+00 0.258E-02 0.509E-06 -.114E-02 -.159E+02 0.126E-05 -.827E+02 0.160E+02 0.942E-11 0.832E+02 -.172E+00 -.108E-18 -.611E+00 -.258E-02 -.509E-06 0.114E-02 0.228E+02 -.837E+02 0.311E+02 -.230E+02 0.839E+02 -.315E+02 0.245E+00 -.167E+00 0.391E+00 -.311E-02 -.205E-02 -.132E-02 -.228E+02 -.837E+02 -.311E+02 0.230E+02 0.839E+02 0.315E+02 -.245E+00 -.167E+00 -.391E+00 0.311E-02 -.204E-02 0.132E-02 -.228E+02 0.837E+02 -.311E+02 0.230E+02 -.839E+02 0.315E+02 -.245E+00 0.167E+00 -.391E+00 0.311E-02 0.205E-02 0.132E-02 0.228E+02 0.837E+02 0.311E+02 -.230E+02 -.839E+02 -.315E+02 0.245E+00 0.167E+00 0.391E+00 -.311E-02 0.204E-02 -.132E-02 0.319E+02 -.206E+03 0.101E+03 -.421E+02 0.241E+03 -.120E+03 0.103E+02 -.349E+02 0.197E+02 -.180E-02 0.273E-02 0.165E-02 -.319E+02 -.206E+03 -.101E+03 0.421E+02 0.241E+03 0.120E+03 -.103E+02 -.349E+02 -.197E+02 0.180E-02 0.273E-02 -.165E-02 -.319E+02 0.206E+03 -.101E+03 0.421E+02 -.241E+03 0.120E+03 -.103E+02 0.349E+02 -.197E+02 0.180E-02 -.273E-02 -.165E-02 0.319E+02 0.206E+03 0.101E+03 -.421E+02 -.241E+03 -.120E+03 0.103E+02 0.349E+02 0.197E+02 -.180E-02 -.273E-02 0.165E-02 -.380E+01 0.219E+03 0.126E+03 -.581E+01 -.253E+03 -.148E+03 0.963E+01 0.346E+02 0.224E+02 -.150E-02 -.488E-02 -.969E-03 0.380E+01 0.219E+03 -.126E+03 0.581E+01 -.253E+03 0.148E+03 -.963E+01 0.346E+02 -.224E+02 0.150E-02 -.488E-02 0.969E-03 0.380E+01 -.219E+03 -.126E+03 0.581E+01 0.253E+03 0.148E+03 -.963E+01 -.346E+02 -.224E+02 0.150E-02 0.488E-02 0.969E-03 -.380E+01 -.219E+03 0.126E+03 -.581E+01 0.253E+03 -.148E+03 0.963E+01 -.346E+02 0.224E+02 -.150E-02 0.488E-02 -.969E-03 0.279E+02 -.689E+01 -.250E+03 -.423E+02 0.701E+01 0.292E+03 0.144E+02 -.143E+00 -.421E+02 -.377E-02 -.167E-02 0.541E-02 -.279E+02 -.689E+01 0.250E+03 0.423E+02 0.701E+01 -.292E+03 -.144E+02 -.143E+00 0.421E+02 0.377E-02 -.167E-02 -.541E-02 -.279E+02 0.689E+01 0.250E+03 0.423E+02 -.701E+01 -.292E+03 -.144E+02 0.143E+00 0.421E+02 0.377E-02 0.167E-02 -.541E-02 0.279E+02 0.689E+01 -.250E+03 -.423E+02 -.701E+01 0.292E+03 0.144E+02 0.143E+00 -.421E+02 -.377E-02 0.167E-02 0.541E-02 -.196E+02 -.205E+03 0.112E+03 0.117E+02 0.238E+03 -.130E+03 0.797E+01 -.340E+02 0.182E+02 -.543E-02 0.433E-02 -.926E-03 0.196E+02 -.205E+03 -.112E+03 -.117E+02 0.238E+03 0.130E+03 -.797E+01 -.340E+02 -.182E+02 0.543E-02 0.433E-02 0.926E-03 0.196E+02 0.205E+03 -.112E+03 -.117E+02 -.238E+03 0.130E+03 -.797E+01 0.340E+02 -.182E+02 0.543E-02 -.433E-02 0.926E-03 -.196E+02 0.205E+03 0.112E+03 0.117E+02 -.238E+03 -.130E+03 0.797E+01 0.340E+02 0.182E+02 -.543E-02 -.433E-02 -.926E-03 0.251E+02 0.198E+03 0.108E+03 -.362E+02 -.232E+03 -.126E+03 0.112E+02 0.342E+02 0.182E+02 -.183E-02 0.604E-02 0.207E-02 -.251E+02 0.198E+03 -.108E+03 0.362E+02 -.232E+03 0.126E+03 -.112E+02 0.342E+02 -.182E+02 0.183E-02 0.604E-02 -.207E-02 -.251E+02 -.198E+03 -.108E+03 0.362E+02 0.232E+03 0.126E+03 -.112E+02 -.342E+02 -.182E+02 0.183E-02 -.604E-02 -.207E-02 0.251E+02 -.198E+03 0.108E+03 -.362E+02 0.232E+03 -.126E+03 0.112E+02 -.342E+02 0.182E+02 -.183E-02 -.604E-02 0.207E-02 0.384E+02 0.265E+01 -.212E+03 -.498E+02 -.707E+00 0.250E+03 0.114E+02 -.194E+01 -.379E+02 0.225E-02 0.435E-02 -.433E-02 -.384E+02 0.265E+01 0.212E+03 0.498E+02 -.707E+00 -.250E+03 -.114E+02 -.194E+01 0.379E+02 -.225E-02 0.435E-02 0.433E-02 -.384E+02 -.265E+01 0.212E+03 0.498E+02 0.707E+00 -.250E+03 -.114E+02 0.194E+01 0.379E+02 -.225E-02 -.435E-02 0.433E-02 0.384E+02 -.265E+01 -.212E+03 -.498E+02 0.707E+00 0.250E+03 0.114E+02 0.194E+01 -.379E+02 0.225E-02 -.435E-02 -.433E-02 -.252E+03 -.475E+02 -.815E+01 0.292E+03 0.534E+02 0.113E+02 -.408E+02 -.594E+01 -.313E+01 0.161E-02 -.114E-02 0.301E-02 0.252E+03 -.475E+02 0.815E+01 -.292E+03 0.534E+02 -.113E+02 0.408E+02 -.594E+01 0.313E+01 -.161E-02 -.114E-02 -.301E-02 0.252E+03 0.475E+02 0.815E+01 -.292E+03 -.534E+02 -.113E+02 0.408E+02 0.594E+01 0.313E+01 -.161E-02 0.114E-02 -.301E-02 -.252E+03 0.475E+02 -.815E+01 0.292E+03 -.534E+02 0.113E+02 -.408E+02 0.594E+01 -.313E+01 0.161E-02 0.114E-02 0.301E-02 -.265E+03 0.181E+02 0.294E+01 0.312E+03 -.189E+02 -.242E+01 -.467E+02 0.733E+00 -.543E+00 -.617E-02 0.168E-03 -.422E-02 0.265E+03 0.181E+02 -.294E+01 -.312E+03 -.189E+02 0.242E+01 0.467E+02 0.733E+00 0.543E+00 0.617E-02 0.168E-03 0.422E-02 0.265E+03 -.181E+02 -.294E+01 -.312E+03 0.189E+02 0.242E+01 0.467E+02 -.733E+00 0.543E+00 0.617E-02 -.168E-03 0.422E-02 -.265E+03 -.181E+02 0.294E+01 0.312E+03 0.189E+02 -.242E+01 -.467E+02 -.733E+00 -.543E+00 -.617E-02 -.168E-03 -.422E-02 0.157E+01 -.152E-04 -.115E+03 -.129E+02 0.723E-12 0.804E+02 0.113E+02 0.271E-19 0.345E+02 0.779E-02 -.266E-06 -.611E-02 -.157E+01 0.152E-04 0.115E+03 0.129E+02 -.121E-11 -.804E+02 -.113E+02 -.271E-19 -.345E+02 -.779E-02 0.266E-06 0.611E-02 0.394E+01 0.649E-05 -.118E+03 -.996E+01 0.301E-11 0.856E+02 0.602E+01 0.000E+00 0.326E+02 -.538E-02 0.227E-06 0.113E-02 -.394E+01 -.649E-05 0.118E+03 0.996E+01 -.439E-11 -.856E+02 -.602E+01 0.000E+00 -.326E+02 0.538E-02 -.227E-06 -.113E-02 0.205E+02 0.563E+02 0.688E+00 -.231E+02 -.243E+02 -.119E+02 0.263E+01 -.320E+02 0.113E+02 0.448E-02 -.291E-03 0.452E-02 -.205E+02 0.563E+02 -.688E+00 0.231E+02 -.243E+02 0.119E+02 -.263E+01 -.320E+02 -.113E+02 -.448E-02 -.291E-03 -.452E-02 -.205E+02 -.563E+02 -.688E+00 0.231E+02 0.243E+02 0.119E+02 -.263E+01 0.320E+02 -.113E+02 -.448E-02 0.291E-03 -.452E-02 0.205E+02 -.563E+02 0.688E+00 -.231E+02 0.243E+02 -.119E+02 0.263E+01 0.320E+02 0.113E+02 0.448E-02 0.291E-03 0.452E-02 0.161E+02 -.106E+03 0.158E+03 -.507E+02 0.992E+02 -.177E+03 0.346E+02 0.731E+01 0.193E+02 0.682E-03 0.882E-03 0.174E-03 -.161E+02 -.106E+03 -.158E+03 0.507E+02 0.992E+02 0.177E+03 -.346E+02 0.731E+01 -.193E+02 -.682E-03 0.882E-03 -.174E-03 -.161E+02 0.106E+03 -.158E+03 0.507E+02 -.992E+02 0.177E+03 -.346E+02 -.731E+01 -.193E+02 -.682E-03 -.882E-03 -.174E-03 0.161E+02 0.106E+03 0.158E+03 -.507E+02 -.992E+02 -.177E+03 0.346E+02 -.731E+01 0.193E+02 0.682E-03 -.882E-03 0.174E-03 0.221E+02 0.145E+03 0.227E+02 -.554E+02 -.137E+03 -.889E+01 0.333E+02 -.815E+01 -.138E+02 -.737E-02 -.302E-02 0.567E-02 -.221E+02 0.145E+03 -.227E+02 0.554E+02 -.137E+03 0.889E+01 -.333E+02 -.815E+01 0.138E+02 0.737E-02 -.302E-02 -.567E-02 -.221E+02 -.145E+03 -.227E+02 0.554E+02 0.137E+03 0.889E+01 -.333E+02 0.815E+01 0.138E+02 0.737E-02 0.302E-02 -.567E-02 0.221E+02 -.145E+03 0.227E+02 -.554E+02 0.137E+03 -.889E+01 0.333E+02 0.815E+01 -.138E+02 -.737E-02 0.302E-02 0.567E-02 -.190E+02 0.373E+02 -.283E+02 0.397E+02 -.154E+02 0.408E+02 -.207E+02 -.219E+02 -.124E+02 0.123E-02 0.170E-02 -.292E-02 0.190E+02 0.373E+02 0.283E+02 -.397E+02 -.154E+02 -.408E+02 0.207E+02 -.219E+02 0.124E+02 -.123E-02 0.170E-02 0.292E-02 0.190E+02 -.373E+02 0.283E+02 -.397E+02 0.154E+02 -.408E+02 0.207E+02 0.219E+02 0.124E+02 -.123E-02 -.170E-02 0.292E-02 -.190E+02 -.373E+02 -.283E+02 0.397E+02 0.154E+02 0.408E+02 -.207E+02 0.219E+02 -.124E+02 0.123E-02 -.170E-02 -.292E-02 0.293E+02 0.177E-04 -.518E+02 -.578E+02 0.544E-11 0.290E+02 0.285E+02 0.000E+00 0.228E+02 -.227E-02 -.635E-07 -.317E-02 -.293E+02 -.177E-04 0.518E+02 0.578E+02 -.401E-11 -.290E+02 -.285E+02 0.000E+00 -.228E+02 0.227E-02 0.635E-07 0.317E-02 -.695E+02 -.711E-05 -.423E+02 0.773E+02 -.153E-12 0.444E+02 -.780E+01 0.000E+00 -.206E+01 0.874E-04 -.115E-06 -.369E-03 0.695E+02 0.711E-05 0.423E+02 -.773E+02 0.199E-13 -.444E+02 0.780E+01 0.000E+00 0.206E+01 -.874E-04 0.115E-06 0.369E-03 0.390E+02 -.155E-05 -.862E+02 -.437E+02 0.114E-12 0.932E+02 0.475E+01 0.000E+00 -.703E+01 0.304E-03 -.843E-07 0.522E-03 -.390E+02 0.155E-05 0.862E+02 0.437E+02 -.181E-12 -.932E+02 -.475E+01 0.000E+00 0.703E+01 -.304E-03 0.843E-07 -.522E-03 -.550E+02 0.557E-05 -.379E+02 0.620E+02 0.635E-12 0.405E+02 -.696E+01 0.000E+00 -.249E+01 -.563E-03 0.523E-07 0.128E-03 0.550E+02 -.557E-05 0.379E+02 -.620E+02 -.434E-12 -.405E+02 0.696E+01 0.000E+00 0.249E+01 0.563E-03 -.523E-07 -.128E-03 0.459E+02 -.164E-06 -.924E+02 -.508E+02 0.381E-12 0.993E+02 0.493E+01 0.000E+00 -.684E+01 -.158E-03 0.107E-07 -.193E-04 -.459E+02 0.164E-06 0.924E+02 0.508E+02 -.475E-12 -.993E+02 -.493E+01 0.000E+00 0.684E+01 0.158E-03 -.107E-07 0.193E-04 -.355E+02 0.276E+02 -.487E+02 0.398E+02 -.295E+02 0.538E+02 -.431E+01 0.190E+01 -.513E+01 0.735E-04 0.146E-03 0.738E-04 0.355E+02 0.276E+02 0.487E+02 -.398E+02 -.295E+02 -.538E+02 0.431E+01 0.190E+01 0.513E+01 -.735E-04 0.146E-03 -.739E-04 0.355E+02 -.276E+02 0.487E+02 -.398E+02 0.295E+02 -.538E+02 0.431E+01 -.190E+01 0.513E+01 -.735E-04 -.146E-03 -.738E-04 -.355E+02 -.276E+02 -.487E+02 0.398E+02 0.295E+02 0.538E+02 -.431E+01 -.190E+01 -.513E+01 0.735E-04 -.146E-03 0.739E-04 0.429E+02 0.663E+02 0.174E+02 -.476E+02 -.724E+02 -.190E+02 0.460E+01 0.611E+01 0.159E+01 0.136E-03 -.339E-03 0.147E-03 -.429E+02 0.663E+02 -.174E+02 0.476E+02 -.724E+02 0.190E+02 -.460E+01 0.611E+01 -.159E+01 -.135E-03 -.339E-03 -.147E-03 -.429E+02 -.663E+02 -.174E+02 0.476E+02 0.724E+02 0.190E+02 -.460E+01 -.611E+01 -.159E+01 -.136E-03 0.339E-03 -.147E-03 0.429E+02 -.663E+02 0.174E+02 -.476E+02 0.724E+02 -.190E+02 0.460E+01 -.611E+01 0.159E+01 0.135E-03 0.339E-03 0.147E-03 -.632E+02 -.193E+02 0.450E+02 0.703E+02 0.190E+02 -.484E+02 -.703E+01 0.262E+00 0.339E+01 -.578E-04 -.637E-04 -.159E-03 0.632E+02 -.193E+02 -.450E+02 -.703E+02 0.190E+02 0.484E+02 0.703E+01 0.262E+00 -.339E+01 0.577E-04 -.636E-04 0.159E-03 0.632E+02 0.193E+02 -.450E+02 -.703E+02 -.190E+02 0.484E+02 0.703E+01 -.262E+00 -.339E+01 0.578E-04 0.637E-04 0.159E-03 -.632E+02 0.193E+02 0.450E+02 0.703E+02 -.190E+02 -.484E+02 -.703E+01 -.262E+00 0.339E+01 -.577E-04 0.636E-04 -.159E-03 -.174E+02 -.459E+02 -.234E+02 0.185E+02 0.495E+02 0.302E+02 -.107E+01 -.361E+01 -.691E+01 -.217E-03 0.158E-03 -.330E-03 0.174E+02 -.459E+02 0.234E+02 -.185E+02 0.495E+02 -.302E+02 0.107E+01 -.361E+01 0.691E+01 0.216E-03 0.158E-03 0.330E-03 0.174E+02 0.459E+02 0.234E+02 -.185E+02 -.495E+02 -.302E+02 0.107E+01 0.361E+01 0.691E+01 0.217E-03 -.158E-03 0.330E-03 -.174E+02 0.459E+02 -.234E+02 0.185E+02 -.495E+02 0.302E+02 -.107E+01 0.361E+01 -.691E+01 -.216E-03 -.158E-03 -.330E-03 -.333E+02 0.153E+02 0.587E+02 0.364E+02 -.126E+02 -.657E+02 -.312E+01 -.267E+01 0.697E+01 -.357E-03 0.802E-04 -.163E-04 0.333E+02 0.153E+02 -.587E+02 -.364E+02 -.126E+02 0.657E+02 0.312E+01 -.267E+01 -.697E+01 0.357E-03 0.800E-04 0.164E-04 0.333E+02 -.153E+02 -.587E+02 -.364E+02 0.126E+02 0.657E+02 0.312E+01 0.267E+01 -.697E+01 0.357E-03 -.802E-04 0.163E-04 -.333E+02 -.153E+02 0.587E+02 0.364E+02 0.126E+02 -.657E+02 -.312E+01 0.267E+01 0.697E+01 -.357E-03 -.800E-04 -.164E-04 -.432E+02 0.674E+02 -.124E+02 0.479E+02 -.733E+02 0.152E+02 -.468E+01 0.589E+01 -.286E+01 -.796E-03 0.308E-03 0.934E-04 0.432E+02 0.674E+02 0.124E+02 -.479E+02 -.733E+02 -.152E+02 0.468E+01 0.589E+01 0.286E+01 0.796E-03 0.308E-03 -.933E-04 0.432E+02 -.674E+02 0.124E+02 -.479E+02 0.733E+02 -.152E+02 0.468E+01 -.589E+01 0.286E+01 0.796E-03 -.308E-03 -.934E-04 -.432E+02 -.674E+02 -.124E+02 0.479E+02 0.733E+02 0.152E+02 -.468E+01 -.589E+01 -.286E+01 -.796E-03 -.308E-03 0.933E-04 -.110E+01 0.805E+02 -.486E+01 0.163E+01 -.881E+02 0.452E+01 -.560E+00 0.764E+01 0.340E+00 -.943E-04 0.141E-03 -.189E-03 0.110E+01 0.805E+02 0.486E+01 -.163E+01 -.881E+02 -.452E+01 0.560E+00 0.764E+01 -.340E+00 0.943E-04 0.141E-03 0.189E-03 0.110E+01 -.805E+02 0.486E+01 -.163E+01 0.881E+02 -.452E+01 0.560E+00 -.764E+01 -.340E+00 0.943E-04 -.141E-03 0.189E-03 -.110E+01 -.805E+02 -.486E+01 0.163E+01 0.881E+02 0.452E+01 -.560E+00 -.764E+01 0.340E+00 -.943E-04 -.141E-03 -.189E-03 0.427E+02 -.106E+02 0.221E+02 -.492E+02 0.123E+02 -.261E+02 0.645E+01 -.173E+01 0.397E+01 -.319E-03 0.309E-03 -.485E-03 -.427E+02 -.106E+02 -.221E+02 0.492E+02 0.123E+02 0.261E+02 -.645E+01 -.173E+01 -.397E+01 0.319E-03 0.309E-03 0.485E-03 -.427E+02 0.106E+02 -.221E+02 0.492E+02 -.123E+02 0.261E+02 -.645E+01 0.173E+01 -.397E+01 0.319E-03 -.309E-03 0.485E-03 0.427E+02 0.106E+02 0.221E+02 -.492E+02 -.123E+02 -.261E+02 0.645E+01 0.173E+01 0.397E+01 -.319E-03 -.309E-03 -.485E-03 -.595E+02 0.530E-05 0.176E+02 0.664E+02 0.118E-11 -.202E+02 -.697E+01 0.000E+00 0.261E+01 -.522E-03 0.431E-07 -.626E-04 0.595E+02 -.530E-05 -.176E+02 -.664E+02 -.103E-11 0.202E+02 0.697E+01 0.000E+00 -.261E+01 0.522E-03 -.431E-07 0.626E-04 0.130E+02 0.162E-05 -.801E+02 -.134E+02 0.690E-12 0.883E+02 0.408E+00 -.212E-21 -.811E+01 -.370E-03 -.123E-07 0.120E-03 -.130E+02 -.162E-05 0.801E+02 0.134E+02 -.582E-12 -.883E+02 -.408E+00 0.212E-21 0.811E+01 0.370E-03 0.123E-07 -.120E-03 ----------------------------------------------------------------------------------------------- 0.336E-12 -.979E-10 -.796E-10 0.252E-12 -.155E-12 -.128E-12 -.178E-14 0.000E+00 0.266E-13 -.581E-10 -.454E-10 0.280E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35211 0.00000 3.85853 -0.006954 -0.000000 0.002689 5.47549 0.00000 5.52059 0.006954 -0.000000 -0.002689 2.96990 0.00000 8.96798 0.004338 -0.000000 -0.015380 15.85770 0.00000 0.41114 -0.004338 -0.000000 0.015380 22.79993 4.93231 7.86322 0.005927 -0.001954 0.004101 15.70481 4.93231 1.43236 -0.005927 -0.001954 -0.004101 5.86624 3.09098 1.47413 -0.005927 0.001954 -0.004101 12.96136 3.09098 7.90499 0.005927 0.001954 0.004101 9.41380 0.00000 4.68956 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.49451 4.01164 4.71044 0.000000 -0.000000 0.000000 14.33309 4.01164 4.66868 -0.000000 -0.000000 0.000000 19.47345 3.99572 2.20721 -0.008262 -0.012845 0.002260 19.03129 3.99572 7.08837 0.008262 -0.012845 -0.002260 9.19272 4.02757 7.13014 0.008262 0.012845 -0.002260 9.63488 4.02757 2.24898 -0.008262 0.012845 0.002260 21.12513 5.31341 4.81362 0.013191 -0.001683 -0.003137 17.37962 5.31341 4.48196 -0.013191 -0.001683 0.003137 7.54104 2.70987 4.52373 -0.013191 0.001683 0.003137 11.28655 2.70987 4.85539 0.013191 0.001683 -0.003137 16.89510 2.73381 9.23222 -0.009276 -0.026656 0.013486 21.60965 2.73381 0.06336 0.009276 -0.026656 -0.013486 11.77107 5.28948 0.10513 0.009276 0.026656 -0.013486 7.05653 5.28948 9.27399 -0.009276 0.026656 0.013486 3.74543 0.00000 2.73300 0.010673 -0.000000 -0.009479 15.08217 0.00000 6.64612 -0.010673 -0.000000 0.009479 2.14245 0.00000 5.97328 0.012981 -0.000000 -0.010311 16.68515 0.00000 3.40584 -0.012981 -0.000000 0.010311 23.16939 6.25125 1.14285 -0.007101 0.001169 0.005331 15.33535 6.25125 8.15274 0.007101 0.001169 -0.005331 5.49678 1.77203 8.19450 0.007101 -0.001169 -0.005331 13.33082 1.77203 1.18461 -0.007101 -0.001169 0.005331 20.28026 3.84414 8.65890 0.008112 0.006890 -0.006901 18.22449 3.84414 0.63668 -0.008112 0.006890 0.006901 8.38591 4.17915 0.67845 -0.008112 -0.006890 0.006901 10.44168 4.17915 8.70067 0.008112 -0.006890 -0.006901 20.68051 4.17840 3.96231 -0.003438 -0.008297 -0.013102 17.82423 4.17840 5.33327 0.003438 -0.008297 0.013102 7.98566 3.84489 5.37504 0.003438 0.008297 0.013102 10.84194 3.84489 4.00408 -0.003438 0.008297 -0.013102 20.56009 5.17912 6.16755 -0.004130 -0.004802 -0.008544 17.94466 5.17912 3.12803 0.004130 -0.004802 0.008544 8.10608 2.84416 3.16980 0.004130 0.004802 0.008544 10.72151 2.84416 6.20932 -0.004130 0.004802 -0.008544 20.69284 6.60615 4.18282 -0.001077 0.010530 0.003268 17.81191 6.60615 5.11276 0.001077 0.010530 -0.003268 7.97334 1.41713 5.15453 0.001077 -0.010530 -0.003268 10.85426 1.41713 4.22459 -0.001077 -0.010530 0.003268 20.25253 1.43527 8.99502 0.009853 0.009389 0.008842 18.25221 1.43527 0.30056 -0.009853 0.009389 -0.008842 8.41364 6.58801 0.34233 -0.009853 -0.009389 -0.008842 10.41396 6.58801 9.03679 0.009853 -0.009389 0.008842 21.09363 2.96542 1.45334 -0.011747 -0.005570 0.003190 17.41111 2.96542 7.84224 0.011747 -0.005570 -0.003190 7.57254 5.05787 7.88401 0.011747 0.005570 -0.003190 11.25506 5.05787 1.49511 -0.011747 0.005570 0.003190 22.61147 5.36165 4.89334 0.006087 0.014402 -0.002201 15.89327 5.36165 4.40224 -0.006087 0.014402 0.002201 6.05470 2.66164 4.44401 -0.006087 -0.014402 0.002201 12.77290 2.66164 4.93511 0.006087 -0.014402 -0.002201 3.40575 2.70497 0.15873 -0.013177 0.010061 0.005522 15.42185 2.70497 9.22039 0.013177 0.010061 -0.005522 25.26043 5.31832 9.17862 0.013177 -0.010061 -0.005522 13.24432 5.31832 0.11697 -0.013177 -0.010061 0.005522 0.58640 0.00000 2.00159 -0.021688 -0.000000 -0.012672 18.24120 0.00000 7.37753 0.021688 -0.000000 0.012672 9.96825 0.00000 6.64379 -0.001827 -0.000000 0.000329 8.85935 0.00000 2.73533 0.001827 -0.000000 -0.000329 3.63861 2.74144 6.11511 0.005502 0.016076 0.005875 15.18899 2.74144 3.26401 -0.005502 0.016076 -0.005875 25.02757 5.28184 3.22224 -0.005502 -0.016076 -0.005875 13.47718 5.28184 6.07334 0.005502 -0.016076 0.005875 20.19003 5.82726 1.56249 -0.003169 -0.009128 0.007138 18.31472 5.82726 7.73309 0.003169 -0.009128 -0.007138 8.47614 2.19602 7.77486 0.003169 0.009128 -0.007138 10.35145 2.19602 1.60426 -0.003169 0.009128 0.007138 19.81425 2.39242 6.02748 0.004034 -0.002560 0.017164 18.69049 2.39242 3.26810 -0.004034 -0.002560 -0.017164 8.85192 5.63087 3.30987 -0.004034 0.002560 -0.017164 9.97568 5.63087 6.06925 0.004034 0.002560 0.017164 3.57880 3.00584 3.20002 0.003488 0.004004 0.004439 15.24880 3.00584 6.17910 -0.003488 0.004004 -0.004439 25.08738 5.01744 6.13734 -0.003488 -0.004004 -0.004439 13.41737 5.01744 3.15825 0.003488 -0.004004 0.004439 12.31225 0.00000 7.80992 -0.010244 -0.000000 0.015155 6.51534 0.00000 1.56920 0.010244 -0.000000 -0.015155 1.53057 0.00000 2.27150 -0.006266 -0.000000 0.016097 17.29703 0.00000 7.10762 0.006266 -0.000000 -0.016097 0.05663 0.00000 2.81441 -0.011705 -0.000000 0.021346 18.77097 0.00000 6.56471 0.011705 -0.000000 -0.021346 10.90278 0.00000 6.99527 -0.008498 -0.000000 0.023051 7.92482 0.00000 2.38385 0.008498 -0.000000 -0.023051 9.40483 0.00000 7.43596 0.006653 -0.000000 -0.005929 9.42277 0.00000 1.94316 -0.006653 -0.000000 0.005929 4.25690 2.44352 6.85386 -0.010928 -0.001365 -0.017267 14.57070 2.44352 2.52526 0.010928 -0.001365 0.017267 24.40927 5.57976 2.48349 0.010928 0.001365 0.017267 14.09547 5.57976 6.81209 -0.010928 0.001365 -0.017267 3.06930 1.95776 5.92263 -0.011035 0.000458 0.001896 15.75830 1.95776 3.45649 0.011035 0.000458 -0.001896 25.59688 6.06553 3.41472 0.011035 -0.000458 -0.001896 12.90787 6.06553 5.88086 -0.011035 -0.000458 0.001896 21.09147 5.79781 1.15566 0.000790 -0.004923 -0.024338 17.41327 5.79781 8.13992 -0.000790 -0.004923 0.024338 7.57470 2.22548 8.18169 -0.000790 0.004923 0.024338 11.25290 2.22548 1.19743 0.000790 0.004923 -0.024338 20.34692 6.27630 2.42828 0.007433 0.008849 -0.008332 18.15783 6.27630 6.86730 -0.007433 0.008849 0.008332 8.31926 1.74699 6.90907 -0.007433 -0.008849 0.008332 10.50834 1.74699 2.47005 0.007433 -0.008849 -0.008332 20.21264 2.70687 5.18477 0.004276 -0.000464 -0.007330 18.29210 2.70687 4.11082 -0.004276 -0.000464 0.007330 8.45353 5.31641 4.15259 -0.004276 0.000464 0.007330 10.37407 5.31641 5.22653 0.004276 0.000464 -0.007330 20.40209 1.67921 6.36175 -0.016633 0.010631 0.008592 18.10266 1.67921 2.93383 0.016633 0.010631 -0.008592 8.26409 6.34408 2.97560 0.016633 -0.010631 -0.008592 10.56351 6.34408 6.40352 -0.016633 -0.010631 0.008592 3.64334 2.01883 3.15031 -0.001169 0.008495 0.002500 15.18425 2.01883 6.22881 0.001169 0.008495 -0.002500 25.02283 6.00445 6.18704 0.001169 -0.008495 -0.002500 13.48192 6.00445 3.10854 -0.001169 -0.008495 0.002500 22.43080 3.21369 2.60706 -0.007269 -0.012499 0.001596 16.07394 3.21369 6.68852 0.007269 -0.012499 -0.001596 6.23537 4.80959 6.73029 0.007269 0.012499 -0.001596 12.59223 4.80959 2.64883 -0.007269 0.012499 0.001596 13.25411 0.00000 7.49270 0.004570 -0.000000 0.005598 5.57349 0.00000 1.88642 -0.004570 -0.000000 -0.005598 12.29411 0.00000 8.79129 -0.004802 -0.000000 0.006438 6.53349 0.00000 0.58783 0.004802 -0.000000 -0.006438 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3083080378 eV energy without entropy= -689.3083080378 energy(sigma->0) = -689.30830804 d Force = 0.7343993E-04[ 0.576E-04, 0.893E-04] d Energy = 0.8145939E-04-0.802E-05 d Force = 0.8625421E-01[ 0.861E-01, 0.864E-01] d Ewald = 0.1988005E-01 0.664E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3939203E-04 (-0.6218103E-02) number of electron 560.0000046 magnetization augmentation part 35.1286066 magnetization free energy = -0.676725234871E+03 energy without entropy= -0.676725234871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1152229E-03 (-0.1439099E-03) number of electron 560.0000046 magnetization augmentation part 35.1283273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0054 1.0054 free energy = -0.676725350094E+03 energy without entropy= -0.676725350094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1097692E-04 (-0.3697973E-05) number of electron 560.0000046 magnetization augmentation part 35.1283180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5103 1.0783 1.9423 free energy = -0.676725339117E+03 energy without entropy= -0.676725339117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.1645210E-05 (-0.2403493E-05) number of electron 560.0000046 magnetization augmentation part 35.1283180 magnetization free energy = -0.676725337472E+03 energy without entropy= -0.676725337472E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3920 2 -35.3920 3 -34.8642 4 -34.8642 5 -34.8166 6 -34.8166 7 -34.8166 8 -34.8166 9 -39.0018 10 -38.7537 11 -38.8999 12 -38.8999 13 -38.8664 14 -38.8664 15 -38.8664 16 -38.8664 17 -95.1163 18 -95.1163 19 -95.1163 20 -95.1163 21 -94.6116 22 -94.6116 23 -94.6116 24 -94.6116 25 -93.8011 26 -93.8011 27 -93.5164 28 -93.5164 29 -93.1309 30 -93.1309 31 -93.1309 32 -93.1309 33 -74.2211 34 -74.2211 35 -74.2211 36 -74.2211 37 -74.6771 38 -74.6771 39 -74.6771 40 -74.6771 41 -74.5649 42 -74.5649 43 -74.5649 44 -74.5649 45 -74.8107 46 -74.8106 47 -74.8107 48 -74.8106 49 -74.2278 50 -74.2278 51 -74.2278 52 -74.2278 53 -74.3147 54 -74.3147 55 -74.3147 56 -74.3147 57 -74.6909 58 -74.6909 59 -74.6909 60 -74.6909 61 -73.9580 62 -73.9580 63 -73.9580 64 -73.9580 65 -74.9871 66 -74.9871 67 -74.7988 68 -74.7988 69 -75.0679 70 -75.0679 71 -75.0679 72 -75.0679 73 -74.6690 74 -74.6690 75 -74.6690 76 -74.6690 77 -75.1028 78 -75.1028 79 -75.1028 80 -75.1028 81 -74.9372 82 -74.9372 83 -74.9372 84 -74.9372 85 -75.0480 86 -75.0480 87 -38.5253 88 -38.5253 89 -38.9586 90 -38.9586 91 -37.9622 92 -37.9622 93 -38.8454 94 -38.8454 95 -38.1315 96 -38.1315 97 -38.1315 98 -38.1315 99 -38.6515 100 -38.6516 101 -38.6515 102 -38.6516 103 -38.0449 104 -38.0449 105 -38.0449 106 -38.0449 107 -38.3181 108 -38.3182 109 -38.3181 110 -38.3182 111 -38.6660 112 -38.6660 113 -38.6660 114 -38.6660 115 -38.6487 116 -38.6487 117 -38.6487 118 -38.6487 119 -38.4356 120 -38.4356 121 -38.4356 122 -38.4356 123 -38.1798 124 -38.1797 125 -38.1798 126 -38.1797 127 -38.5191 128 -38.5191 129 -38.7164 130 -38.7164 E-fermi : -0.0608 XC(G=0): -8.6414 alpha+bet : -7.8891 Fermi energy: -0.0607962680 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1133 2.00000 2 -28.1133 2.00000 3 -27.6104 2.00000 4 -27.6102 2.00000 5 -27.5560 2.00000 6 -27.5559 2.00000 7 -27.5494 2.00000 8 -27.5493 2.00000 9 -23.5802 2.00000 10 -23.5702 2.00000 11 -23.5050 2.00000 12 -23.5014 2.00000 13 -23.0418 2.00000 14 -23.0368 2.00000 15 -22.9845 2.00000 16 -22.9801 2.00000 17 -19.9224 2.00000 18 -19.9003 2.00000 19 -19.8567 2.00000 20 -19.8457 2.00000 21 -19.7970 2.00000 22 -19.7943 2.00000 23 -19.7621 2.00000 24 -19.7188 2.00000 25 -19.6772 2.00000 26 -19.6729 2.00000 27 -19.6676 2.00000 28 -19.6354 2.00000 29 -19.6269 2.00000 30 -19.6249 2.00000 31 -19.5835 2.00000 32 -19.5799 2.00000 33 -19.5621 2.00000 34 -19.5573 2.00000 35 -19.5424 2.00000 36 -19.5055 2.00000 37 -19.3713 2.00000 38 -19.3536 2.00000 39 -19.3286 2.00000 40 -19.3161 2.00000 41 -19.3140 2.00000 42 -19.3068 2.00000 43 -19.2591 2.00000 44 -19.2533 2.00000 45 -19.2425 2.00000 46 -19.2354 2.00000 47 -19.2034 2.00000 48 -19.2003 2.00000 49 -19.1565 2.00000 50 -19.1432 2.00000 51 -18.8999 2.00000 52 -18.8591 2.00000 53 -18.8399 2.00000 54 -18.8279 2.00000 55 -18.8160 2.00000 56 -18.7977 2.00000 57 -18.7812 2.00000 58 -18.7806 2.00000 59 -18.7331 2.00000 60 -18.7197 2.00000 61 -18.6798 2.00000 62 -18.6627 2.00000 63 -13.4748 2.00000 64 -13.4737 2.00000 65 -13.1258 2.00000 66 -13.1232 2.00000 67 -12.9060 2.00000 68 -12.9029 2.00000 69 -12.7650 2.00000 70 -12.7624 2.00000 71 -11.6337 2.00000 72 -11.6333 2.00000 73 -11.6124 2.00000 74 -11.6101 2.00000 75 -11.5756 2.00000 76 -11.5754 2.00000 77 -11.1700 2.00000 78 -11.1621 2.00000 79 -11.1495 2.00000 80 -11.1419 2.00000 81 -11.1282 2.00000 82 -11.1261 2.00000 83 -11.1194 2.00000 84 -11.1083 2.00000 85 -11.0996 2.00000 86 -11.0937 2.00000 87 -11.0772 2.00000 88 -11.0742 2.00000 89 -11.0512 2.00000 90 -11.0484 2.00000 91 -11.0479 2.00000 92 -11.0460 2.00000 93 -11.0366 2.00000 94 -11.0352 2.00000 95 -9.5915 2.00000 96 -9.4072 2.00000 97 -9.3538 2.00000 98 -9.1806 2.00000 99 -8.9806 2.00000 100 -8.7460 2.00000 101 -8.7419 2.00000 102 -8.6216 2.00000 103 -8.0636 2.00000 104 -7.9812 2.00000 105 -7.7891 2.00000 106 -7.7697 2.00000 107 -7.7591 2.00000 108 -7.7479 2.00000 109 -7.6830 2.00000 110 -7.6694 2.00000 111 -7.5658 2.00000 112 -7.5562 2.00000 113 -7.5070 2.00000 114 -7.5042 2.00000 115 -7.4883 2.00000 116 -7.4652 2.00000 117 -7.4224 2.00000 118 -7.4211 2.00000 119 -7.3896 2.00000 120 -7.2836 2.00000 121 -7.2748 2.00000 122 -7.2412 2.00000 123 -7.1602 2.00000 124 -7.1312 2.00000 125 -7.0688 2.00000 126 -7.0180 2.00000 127 -6.9915 2.00000 128 -6.8400 2.00000 129 -6.8390 2.00000 130 -6.7325 2.00000 131 -6.6973 2.00000 132 -6.6800 2.00000 133 -6.6696 2.00000 134 -6.6146 2.00000 135 -6.5698 2.00000 136 -6.5586 2.00000 137 -6.4174 2.00000 138 -6.3518 2.00000 139 -6.2708 2.00000 140 -6.2598 2.00000 141 -6.2381 2.00000 142 -6.1152 2.00000 143 -6.1137 2.00000 144 -6.1080 2.00000 145 -5.9001 2.00000 146 -5.8912 2.00000 147 -5.7149 2.00000 148 -5.6785 2.00000 149 -5.4377 2.00000 150 -5.3883 2.00000 151 -5.2361 2.00000 152 -5.2047 2.00000 153 -5.0201 2.00000 154 -4.9444 2.00000 155 -4.9407 2.00000 156 -4.8044 2.00000 157 -4.7946 2.00000 158 -4.7491 2.00000 159 -4.6516 2.00000 160 -4.6376 2.00000 161 -4.6106 2.00000 162 -4.5474 2.00000 163 -4.5131 2.00000 164 -4.4816 2.00000 165 -4.3519 2.00000 166 -4.3429 2.00000 167 -4.1544 2.00000 168 -4.1355 2.00000 169 -3.9079 2.00000 170 -3.8007 2.00000 171 -3.8004 2.00000 172 -3.7793 2.00000 173 -3.7041 2.00000 174 -3.6813 2.00000 175 -3.6144 2.00000 176 -3.5622 2.00000 177 -3.4956 2.00000 178 -3.4616 2.00000 179 -3.4608 2.00000 180 -3.3944 2.00000 181 -3.3366 2.00000 182 -3.2871 2.00000 183 -3.2727 2.00000 184 -3.2431 2.00000 185 -3.2336 2.00000 186 -3.2264 2.00000 187 -3.1841 2.00000 188 -3.1710 2.00000 189 -3.0968 2.00000 190 -3.0965 2.00000 191 -3.0943 2.00000 192 -3.0185 2.00000 193 -2.9460 2.00000 194 -2.9458 2.00000 195 -2.8797 2.00000 196 -2.8534 2.00000 197 -2.8380 2.00000 198 -2.8143 2.00000 199 -2.7730 2.00000 200 -2.7440 2.00000 201 -2.7312 2.00000 202 -2.7110 2.00000 203 -2.5584 2.00000 204 -2.5148 2.00000 205 -2.5136 2.00000 206 -2.4808 2.00000 207 -2.4793 2.00000 208 -2.4653 2.00000 209 -2.3745 2.00000 210 -2.3410 2.00000 211 -2.3276 2.00000 212 -2.3225 2.00000 213 -2.2779 2.00000 214 -2.2459 2.00000 215 -2.2406 2.00000 216 -2.1983 2.00000 217 -2.1588 2.00000 218 -2.1195 2.00000 219 -2.0023 2.00000 220 -1.9716 2.00000 221 -1.9433 2.00000 222 -1.9003 2.00000 223 -1.8247 2.00000 224 -1.8163 2.00000 225 -1.7965 2.00000 226 -1.7926 2.00000 227 -1.7614 2.00000 228 -1.6593 2.00000 229 -1.6506 2.00000 230 -1.6436 2.00000 231 -1.5934 2.00000 232 -1.5801 2.00000 233 -1.5539 2.00000 234 -1.5464 2.00000 235 -1.4349 2.00000 236 -1.4231 2.00000 237 -1.3921 2.00000 238 -1.3841 2.00000 239 -1.3610 2.00000 240 -1.3470 2.00000 241 -1.3245 2.00000 242 -1.3125 2.00000 243 -1.2979 2.00000 244 -1.2908 2.00000 245 -1.2493 2.00000 246 -1.2321 2.00000 247 -1.2183 2.00000 248 -1.1959 2.00000 249 -1.1665 2.00000 250 -1.1486 2.00000 251 -1.1081 2.00000 252 -1.0792 2.00000 253 -1.0751 2.00000 254 -1.0685 2.00000 255 -1.0355 2.00000 256 -0.9927 2.00000 257 -0.9816 2.00000 258 -0.9400 2.00000 259 -0.9345 2.00000 260 -0.9157 2.00000 261 -0.8979 2.00000 262 -0.8906 2.00000 263 -0.8868 2.00000 264 -0.8834 2.00000 265 -0.8519 2.00000 266 -0.8319 2.00000 267 -0.7818 2.00000 268 -0.7335 2.00000 269 -0.7070 2.00000 270 -0.6615 2.00000 271 -0.6494 2.00000 272 -0.6365 2.00000 273 -0.6207 2.00000 274 -0.6101 2.00000 275 -0.5777 2.00000 276 -0.5565 2.00000 277 -0.4683 2.00000 278 -0.4645 2.00000 279 -0.3743 2.00000 280 -0.3331 2.00000 281 4.6517 0.00000 282 5.7821 0.00000 283 5.9281 0.00000 284 6.3812 0.00000 285 6.3980 0.00000 286 6.5368 0.00000 287 6.5500 0.00000 288 6.6734 0.00000 289 6.8358 0.00000 290 6.8889 0.00000 291 7.0935 0.00000 292 7.1374 0.00000 293 7.1833 0.00000 294 7.2345 0.00000 295 7.2713 0.00000 296 7.3247 0.00000 297 7.3561 0.00000 298 7.3969 0.00000 299 7.6450 0.00000 300 7.6938 0.00000 301 7.7220 0.00000 302 7.7304 0.00000 303 7.7413 0.00000 304 7.7707 0.00000 305 7.7921 0.00000 306 7.8523 0.00000 307 7.8740 0.00000 308 7.9013 0.00000 309 7.9101 0.00000 310 7.9461 0.00000 311 7.9605 0.00000 312 7.9670 0.00000 313 7.9980 0.00000 314 8.0452 0.00000 315 8.1034 0.00000 316 8.1043 0.00000 317 8.1200 0.00000 318 8.1696 0.00000 319 8.1866 0.00000 320 8.1969 0.00000 321 8.2450 0.00000 322 8.2813 0.00000 323 8.3076 0.00000 324 8.4196 0.00000 325 8.4285 0.00000 326 8.4322 0.00000 327 8.4334 0.00000 328 8.4398 0.00000 329 8.5310 0.00000 330 8.5461 0.00000 331 8.6253 0.00000 332 8.6383 0.00000 333 8.6447 0.00000 334 8.6956 0.00000 335 8.7081 0.00000 336 8.7707 0.00000 337 8.8151 0.00000 338 8.8354 0.00000 339 8.9055 0.00000 340 8.9228 0.00000 341 8.9252 0.00000 342 8.9552 0.00000 343 8.9973 0.00000 344 9.0235 0.00000 345 9.0361 0.00000 346 9.1044 0.00000 347 9.1175 0.00000 348 9.1324 0.00000 349 9.1639 0.00000 350 9.1855 0.00000 351 9.2068 0.00000 352 9.2332 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1133 2.00000 2 -28.1133 2.00000 3 -27.6103 2.00000 4 -27.6103 2.00000 5 -27.5560 2.00000 6 -27.5560 2.00000 7 -27.5493 2.00000 8 -27.5493 2.00000 9 -23.5794 2.00000 10 -23.5710 2.00000 11 -23.5057 2.00000 12 -23.5005 2.00000 13 -23.0424 2.00000 14 -23.0363 2.00000 15 -22.9839 2.00000 16 -22.9808 2.00000 17 -19.9165 2.00000 18 -19.9077 2.00000 19 -19.8538 2.00000 20 -19.8450 2.00000 21 -19.7969 2.00000 22 -19.7961 2.00000 23 -19.7599 2.00000 24 -19.7263 2.00000 25 -19.6748 2.00000 26 -19.6731 2.00000 27 -19.6625 2.00000 28 -19.6328 2.00000 29 -19.6318 2.00000 30 -19.6221 2.00000 31 -19.5890 2.00000 32 -19.5829 2.00000 33 -19.5585 2.00000 34 -19.5561 2.00000 35 -19.5427 2.00000 36 -19.5047 2.00000 37 -19.3707 2.00000 38 -19.3541 2.00000 39 -19.3287 2.00000 40 -19.3151 2.00000 41 -19.3129 2.00000 42 -19.3084 2.00000 43 -19.2562 2.00000 44 -19.2508 2.00000 45 -19.2498 2.00000 46 -19.2357 2.00000 47 -19.2044 2.00000 48 -19.1965 2.00000 49 -19.1532 2.00000 50 -19.1472 2.00000 51 -18.8997 2.00000 52 -18.8596 2.00000 53 -18.8398 2.00000 54 -18.8285 2.00000 55 -18.8163 2.00000 56 -18.7969 2.00000 57 -18.7814 2.00000 58 -18.7799 2.00000 59 -18.7331 2.00000 60 -18.7198 2.00000 61 -18.6801 2.00000 62 -18.6626 2.00000 63 -13.4745 2.00000 64 -13.4740 2.00000 65 -13.1259 2.00000 66 -13.1229 2.00000 67 -12.9048 2.00000 68 -12.9042 2.00000 69 -12.7639 2.00000 70 -12.7633 2.00000 71 -11.6340 2.00000 72 -11.6335 2.00000 73 -11.6117 2.00000 74 -11.6109 2.00000 75 -11.5755 2.00000 76 -11.5754 2.00000 77 -11.1668 2.00000 78 -11.1666 2.00000 79 -11.1467 2.00000 80 -11.1463 2.00000 81 -11.1231 2.00000 82 -11.1223 2.00000 83 -11.1190 2.00000 84 -11.1179 2.00000 85 -11.0950 2.00000 86 -11.0947 2.00000 87 -11.0760 2.00000 88 -11.0759 2.00000 89 -11.0504 2.00000 90 -11.0501 2.00000 91 -11.0470 2.00000 92 -11.0470 2.00000 93 -11.0358 2.00000 94 -11.0357 2.00000 95 -9.5855 2.00000 96 -9.4166 2.00000 97 -9.3493 2.00000 98 -9.1931 2.00000 99 -8.9428 2.00000 100 -8.7917 2.00000 101 -8.7322 2.00000 102 -8.6140 2.00000 103 -8.0359 2.00000 104 -8.0108 2.00000 105 -7.7991 2.00000 106 -7.7796 2.00000 107 -7.7374 2.00000 108 -7.7227 2.00000 109 -7.6958 2.00000 110 -7.6352 2.00000 111 -7.6139 2.00000 112 -7.5462 2.00000 113 -7.5413 2.00000 114 -7.5262 2.00000 115 -7.4638 2.00000 116 -7.4354 2.00000 117 -7.4146 2.00000 118 -7.4070 2.00000 119 -7.3830 2.00000 120 -7.3219 2.00000 121 -7.2651 2.00000 122 -7.2140 2.00000 123 -7.1739 2.00000 124 -7.1464 2.00000 125 -7.0526 2.00000 126 -7.0190 2.00000 127 -6.9671 2.00000 128 -6.9668 2.00000 129 -6.7928 2.00000 130 -6.7271 2.00000 131 -6.6811 2.00000 132 -6.6717 2.00000 133 -6.6484 2.00000 134 -6.6109 2.00000 135 -6.5676 2.00000 136 -6.5554 2.00000 137 -6.4395 2.00000 138 -6.3439 2.00000 139 -6.2775 2.00000 140 -6.2525 2.00000 141 -6.2486 2.00000 142 -6.1185 2.00000 143 -6.1115 2.00000 144 -6.1072 2.00000 145 -5.9083 2.00000 146 -5.8838 2.00000 147 -5.7072 2.00000 148 -5.6848 2.00000 149 -5.4195 2.00000 150 -5.3997 2.00000 151 -5.2615 2.00000 152 -5.2029 2.00000 153 -4.9989 2.00000 154 -4.9772 2.00000 155 -4.8662 2.00000 156 -4.8244 2.00000 157 -4.7539 2.00000 158 -4.7258 2.00000 159 -4.7093 2.00000 160 -4.6512 2.00000 161 -4.6294 2.00000 162 -4.5451 2.00000 163 -4.4922 2.00000 164 -4.4884 2.00000 165 -4.3623 2.00000 166 -4.3502 2.00000 167 -4.1611 2.00000 168 -4.1314 2.00000 169 -3.9221 2.00000 170 -3.8107 2.00000 171 -3.7907 2.00000 172 -3.7649 2.00000 173 -3.6964 2.00000 174 -3.6867 2.00000 175 -3.6201 2.00000 176 -3.5834 2.00000 177 -3.4812 2.00000 178 -3.4764 2.00000 179 -3.4573 2.00000 180 -3.4103 2.00000 181 -3.3315 2.00000 182 -3.2917 2.00000 183 -3.2657 2.00000 184 -3.2481 2.00000 185 -3.1998 2.00000 186 -3.1983 2.00000 187 -3.1750 2.00000 188 -3.1481 2.00000 189 -3.1425 2.00000 190 -3.1013 2.00000 191 -3.0779 2.00000 192 -3.0124 2.00000 193 -2.9587 2.00000 194 -2.9401 2.00000 195 -2.9262 2.00000 196 -2.8567 2.00000 197 -2.8364 2.00000 198 -2.7849 2.00000 199 -2.7550 2.00000 200 -2.7503 2.00000 201 -2.7421 2.00000 202 -2.6944 2.00000 203 -2.5277 2.00000 204 -2.5175 2.00000 205 -2.5114 2.00000 206 -2.4987 2.00000 207 -2.4770 2.00000 208 -2.4730 2.00000 209 -2.3862 2.00000 210 -2.3447 2.00000 211 -2.3221 2.00000 212 -2.3162 2.00000 213 -2.2729 2.00000 214 -2.2460 2.00000 215 -2.2407 2.00000 216 -2.2036 2.00000 217 -2.1512 2.00000 218 -2.1291 2.00000 219 -1.9913 2.00000 220 -1.9729 2.00000 221 -1.9489 2.00000 222 -1.9461 2.00000 223 -1.8395 2.00000 224 -1.8210 2.00000 225 -1.7862 2.00000 226 -1.7710 2.00000 227 -1.7146 2.00000 228 -1.6837 2.00000 229 -1.6552 2.00000 230 -1.6535 2.00000 231 -1.5807 2.00000 232 -1.5745 2.00000 233 -1.5702 2.00000 234 -1.5139 2.00000 235 -1.4711 2.00000 236 -1.4062 2.00000 237 -1.3918 2.00000 238 -1.3834 2.00000 239 -1.3543 2.00000 240 -1.3482 2.00000 241 -1.3409 2.00000 242 -1.3214 2.00000 243 -1.2869 2.00000 244 -1.2685 2.00000 245 -1.2558 2.00000 246 -1.2521 2.00000 247 -1.1965 2.00000 248 -1.1930 2.00000 249 -1.1799 2.00000 250 -1.1273 2.00000 251 -1.1048 2.00000 252 -1.1040 2.00000 253 -1.0852 2.00000 254 -1.0630 2.00000 255 -1.0488 2.00000 256 -0.9883 2.00000 257 -0.9723 2.00000 258 -0.9421 2.00000 259 -0.9380 2.00000 260 -0.9209 2.00000 261 -0.9126 2.00000 262 -0.9009 2.00000 263 -0.8899 2.00000 264 -0.8853 2.00000 265 -0.8126 2.00000 266 -0.8112 2.00000 267 -0.7873 2.00000 268 -0.7260 2.00000 269 -0.6970 2.00000 270 -0.6609 2.00000 271 -0.6565 2.00000 272 -0.6392 2.00000 273 -0.6306 2.00000 274 -0.6200 2.00000 275 -0.5722 2.00000 276 -0.5677 2.00000 277 -0.5139 2.00000 278 -0.3898 2.00000 279 -0.3858 2.00000 280 -0.3590 2.00000 281 5.0314 0.00000 282 5.1349 0.00000 283 6.1006 0.00000 284 6.1425 0.00000 285 6.5100 0.00000 286 6.5373 0.00000 287 6.5473 0.00000 288 6.7511 0.00000 289 6.9321 0.00000 290 7.0723 0.00000 291 7.0782 0.00000 292 7.1275 0.00000 293 7.2446 0.00000 294 7.2652 0.00000 295 7.3037 0.00000 296 7.3652 0.00000 297 7.3923 0.00000 298 7.5400 0.00000 299 7.5414 0.00000 300 7.5999 0.00000 301 7.6378 0.00000 302 7.6755 0.00000 303 7.7406 0.00000 304 7.7525 0.00000 305 7.7990 0.00000 306 7.8025 0.00000 307 7.8434 0.00000 308 7.8849 0.00000 309 7.8997 0.00000 310 7.9158 0.00000 311 7.9534 0.00000 312 7.9596 0.00000 313 8.0256 0.00000 314 8.0296 0.00000 315 8.0607 0.00000 316 8.0805 0.00000 317 8.1601 0.00000 318 8.1874 0.00000 319 8.2108 0.00000 320 8.2523 0.00000 321 8.2653 0.00000 322 8.2897 0.00000 323 8.3406 0.00000 324 8.3460 0.00000 325 8.3751 0.00000 326 8.4038 0.00000 327 8.4162 0.00000 328 8.4392 0.00000 329 8.5034 0.00000 330 8.5348 0.00000 331 8.5792 0.00000 332 8.5828 0.00000 333 8.6480 0.00000 334 8.7309 0.00000 335 8.7380 0.00000 336 8.8213 0.00000 337 8.8274 0.00000 338 8.8432 0.00000 339 8.8570 0.00000 340 8.9337 0.00000 341 8.9578 0.00000 342 8.9594 0.00000 343 8.9826 0.00000 344 8.9937 0.00000 345 9.0365 0.00000 346 9.0676 0.00000 347 9.1405 0.00000 348 9.1657 0.00000 349 9.1988 0.00000 350 9.2236 0.00000 351 9.2291 0.00000 352 9.2466 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1133 2.00000 2 -28.1133 2.00000 3 -27.6104 2.00000 4 -27.6102 2.00000 5 -27.5560 2.00000 6 -27.5559 2.00000 7 -27.5494 2.00000 8 -27.5493 2.00000 9 -23.5786 2.00000 10 -23.5718 2.00000 11 -23.5066 2.00000 12 -23.4997 2.00000 13 -23.0429 2.00000 14 -23.0357 2.00000 15 -22.9834 2.00000 16 -22.9814 2.00000 17 -19.9240 2.00000 18 -19.8976 2.00000 19 -19.8548 2.00000 20 -19.8448 2.00000 21 -19.7985 2.00000 22 -19.7957 2.00000 23 -19.7567 2.00000 24 -19.7314 2.00000 25 -19.6798 2.00000 26 -19.6641 2.00000 27 -19.6625 2.00000 28 -19.6328 2.00000 29 -19.6321 2.00000 30 -19.6290 2.00000 31 -19.5870 2.00000 32 -19.5831 2.00000 33 -19.5567 2.00000 34 -19.5553 2.00000 35 -19.5449 2.00000 36 -19.5036 2.00000 37 -19.3679 2.00000 38 -19.3553 2.00000 39 -19.3300 2.00000 40 -19.3182 2.00000 41 -19.3129 2.00000 42 -19.3049 2.00000 43 -19.2549 2.00000 44 -19.2540 2.00000 45 -19.2440 2.00000 46 -19.2421 2.00000 47 -19.2079 2.00000 48 -19.1898 2.00000 49 -19.1518 2.00000 50 -19.1505 2.00000 51 -18.8994 2.00000 52 -18.8603 2.00000 53 -18.8393 2.00000 54 -18.8295 2.00000 55 -18.8164 2.00000 56 -18.7961 2.00000 57 -18.7818 2.00000 58 -18.7792 2.00000 59 -18.7332 2.00000 60 -18.7198 2.00000 61 -18.6804 2.00000 62 -18.6625 2.00000 63 -13.4754 2.00000 64 -13.4732 2.00000 65 -13.1261 2.00000 66 -13.1226 2.00000 67 -12.9055 2.00000 68 -12.9034 2.00000 69 -12.7653 2.00000 70 -12.7618 2.00000 71 -11.6346 2.00000 72 -11.6332 2.00000 73 -11.6116 2.00000 74 -11.6110 2.00000 75 -11.5756 2.00000 76 -11.5753 2.00000 77 -11.1697 2.00000 78 -11.1623 2.00000 79 -11.1498 2.00000 80 -11.1412 2.00000 81 -11.1275 2.00000 82 -11.1271 2.00000 83 -11.1189 2.00000 84 -11.1096 2.00000 85 -11.1005 2.00000 86 -11.0933 2.00000 87 -11.0773 2.00000 88 -11.0740 2.00000 89 -11.0518 2.00000 90 -11.0494 2.00000 91 -11.0473 2.00000 92 -11.0454 2.00000 93 -11.0365 2.00000 94 -11.0353 2.00000 95 -9.5856 2.00000 96 -9.4094 2.00000 97 -9.3517 2.00000 98 -9.1884 2.00000 99 -8.9494 2.00000 100 -8.7856 2.00000 101 -8.7833 2.00000 102 -8.5664 2.00000 103 -8.0514 2.00000 104 -7.9731 2.00000 105 -7.8109 2.00000 106 -7.8077 2.00000 107 -7.7273 2.00000 108 -7.7120 2.00000 109 -7.7057 2.00000 110 -7.6687 2.00000 111 -7.6054 2.00000 112 -7.5403 2.00000 113 -7.5057 2.00000 114 -7.4889 2.00000 115 -7.4741 2.00000 116 -7.4700 2.00000 117 -7.4248 2.00000 118 -7.3897 2.00000 119 -7.3650 2.00000 120 -7.3377 2.00000 121 -7.2685 2.00000 122 -7.2343 2.00000 123 -7.1956 2.00000 124 -7.1364 2.00000 125 -7.0679 2.00000 126 -7.0112 2.00000 127 -6.9457 2.00000 128 -6.9116 2.00000 129 -6.8704 2.00000 130 -6.7353 2.00000 131 -6.6707 2.00000 132 -6.6669 2.00000 133 -6.6488 2.00000 134 -6.5883 2.00000 135 -6.5764 2.00000 136 -6.5466 2.00000 137 -6.4206 2.00000 138 -6.3713 2.00000 139 -6.2736 2.00000 140 -6.2525 2.00000 141 -6.2449 2.00000 142 -6.1201 2.00000 143 -6.1155 2.00000 144 -6.1029 2.00000 145 -5.9185 2.00000 146 -5.8758 2.00000 147 -5.6987 2.00000 148 -5.6877 2.00000 149 -5.4533 2.00000 150 -5.3554 2.00000 151 -5.2835 2.00000 152 -5.2016 2.00000 153 -5.0276 2.00000 154 -4.9485 2.00000 155 -4.8755 2.00000 156 -4.7886 2.00000 157 -4.7192 2.00000 158 -4.7153 2.00000 159 -4.6965 2.00000 160 -4.6949 2.00000 161 -4.6428 2.00000 162 -4.5670 2.00000 163 -4.5412 2.00000 164 -4.4322 2.00000 165 -4.3683 2.00000 166 -4.3579 2.00000 167 -4.1650 2.00000 168 -4.1271 2.00000 169 -3.9385 2.00000 170 -3.7925 2.00000 171 -3.7813 2.00000 172 -3.7782 2.00000 173 -3.7167 2.00000 174 -3.6889 2.00000 175 -3.5910 2.00000 176 -3.5729 2.00000 177 -3.4918 2.00000 178 -3.4850 2.00000 179 -3.4332 2.00000 180 -3.4197 2.00000 181 -3.3464 2.00000 182 -3.2995 2.00000 183 -3.2513 2.00000 184 -3.2480 2.00000 185 -3.2182 2.00000 186 -3.1866 2.00000 187 -3.1840 2.00000 188 -3.1613 2.00000 189 -3.1095 2.00000 190 -3.1064 2.00000 191 -3.0656 2.00000 192 -3.0572 2.00000 193 -2.9616 2.00000 194 -2.9241 2.00000 195 -2.8833 2.00000 196 -2.8481 2.00000 197 -2.8157 2.00000 198 -2.7862 2.00000 199 -2.7808 2.00000 200 -2.7710 2.00000 201 -2.7227 2.00000 202 -2.6938 2.00000 203 -2.5566 2.00000 204 -2.5234 2.00000 205 -2.5031 2.00000 206 -2.4867 2.00000 207 -2.4821 2.00000 208 -2.4454 2.00000 209 -2.3962 2.00000 210 -2.3545 2.00000 211 -2.3442 2.00000 212 -2.2881 2.00000 213 -2.2506 2.00000 214 -2.2504 2.00000 215 -2.2422 2.00000 216 -2.2136 2.00000 217 -2.1441 2.00000 218 -2.1436 2.00000 219 -2.0044 2.00000 220 -1.9835 2.00000 221 -1.9360 2.00000 222 -1.8707 2.00000 223 -1.8451 2.00000 224 -1.8341 2.00000 225 -1.8309 2.00000 226 -1.7917 2.00000 227 -1.7311 2.00000 228 -1.6812 2.00000 229 -1.6541 2.00000 230 -1.6283 2.00000 231 -1.5915 2.00000 232 -1.5816 2.00000 233 -1.5700 2.00000 234 -1.5007 2.00000 235 -1.4423 2.00000 236 -1.4420 2.00000 237 -1.3937 2.00000 238 -1.3840 2.00000 239 -1.3651 2.00000 240 -1.3441 2.00000 241 -1.3388 2.00000 242 -1.3257 2.00000 243 -1.3192 2.00000 244 -1.2669 2.00000 245 -1.2557 2.00000 246 -1.2289 2.00000 247 -1.2158 2.00000 248 -1.1882 2.00000 249 -1.1619 2.00000 250 -1.1461 2.00000 251 -1.1076 2.00000 252 -1.0735 2.00000 253 -1.0641 2.00000 254 -1.0493 2.00000 255 -1.0253 2.00000 256 -0.9959 2.00000 257 -0.9810 2.00000 258 -0.9659 2.00000 259 -0.9629 2.00000 260 -0.9328 2.00000 261 -0.9194 2.00000 262 -0.8985 2.00000 263 -0.8871 2.00000 264 -0.8628 2.00000 265 -0.8201 2.00000 266 -0.7922 2.00000 267 -0.7826 2.00000 268 -0.7282 2.00000 269 -0.6885 2.00000 270 -0.6877 2.00000 271 -0.6540 2.00000 272 -0.6376 2.00000 273 -0.6327 2.00000 274 -0.6162 2.00000 275 -0.5760 2.00000 276 -0.5638 2.00000 277 -0.4998 2.00000 278 -0.4421 2.00000 279 -0.3812 2.00000 280 -0.3251 2.00000 281 5.2432 0.00000 282 5.3545 0.00000 283 5.3880 0.00000 284 6.0227 0.00000 285 6.4765 0.00000 286 6.6222 0.00000 287 6.8267 0.00000 288 6.8307 0.00000 289 7.0086 0.00000 290 7.0970 0.00000 291 7.1212 0.00000 292 7.1485 0.00000 293 7.1725 0.00000 294 7.3533 0.00000 295 7.3544 0.00000 296 7.3705 0.00000 297 7.3916 0.00000 298 7.4524 0.00000 299 7.5768 0.00000 300 7.5810 0.00000 301 7.6385 0.00000 302 7.6773 0.00000 303 7.7014 0.00000 304 7.7161 0.00000 305 7.7787 0.00000 306 7.8076 0.00000 307 7.8396 0.00000 308 7.8515 0.00000 309 7.8863 0.00000 310 7.8923 0.00000 311 7.9454 0.00000 312 7.9589 0.00000 313 8.0286 0.00000 314 8.0310 0.00000 315 8.1096 0.00000 316 8.1128 0.00000 317 8.1637 0.00000 318 8.1816 0.00000 319 8.2033 0.00000 320 8.2122 0.00000 321 8.2307 0.00000 322 8.2614 0.00000 323 8.3743 0.00000 324 8.3944 0.00000 325 8.3971 0.00000 326 8.4257 0.00000 327 8.4615 0.00000 328 8.4950 0.00000 329 8.5069 0.00000 330 8.5343 0.00000 331 8.5671 0.00000 332 8.6216 0.00000 333 8.6963 0.00000 334 8.7419 0.00000 335 8.7554 0.00000 336 8.7597 0.00000 337 8.7823 0.00000 338 8.8093 0.00000 339 8.8096 0.00000 340 8.8331 0.00000 341 8.8445 0.00000 342 8.9146 0.00000 343 8.9408 0.00000 344 9.0095 0.00000 345 9.0425 0.00000 346 9.0522 0.00000 347 9.0580 0.00000 348 9.1051 0.00000 349 9.1331 0.00000 350 9.1951 0.00000 351 9.2978 0.00000 352 9.3004 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1133 2.00000 2 -28.1133 2.00000 3 -27.6104 2.00000 4 -27.6102 2.00000 5 -27.5560 2.00000 6 -27.5559 2.00000 7 -27.5494 2.00000 8 -27.5493 2.00000 9 -23.5800 2.00000 10 -23.5700 2.00000 11 -23.5048 2.00000 12 -23.5013 2.00000 13 -23.0419 2.00000 14 -23.0370 2.00000 15 -22.9846 2.00000 16 -22.9802 2.00000 17 -19.9269 2.00000 18 -19.9052 2.00000 19 -19.8536 2.00000 20 -19.8487 2.00000 21 -19.7960 2.00000 22 -19.7947 2.00000 23 -19.7623 2.00000 24 -19.7104 2.00000 25 -19.6814 2.00000 26 -19.6725 2.00000 27 -19.6454 2.00000 28 -19.6409 2.00000 29 -19.6338 2.00000 30 -19.6256 2.00000 31 -19.5853 2.00000 32 -19.5803 2.00000 33 -19.5664 2.00000 34 -19.5555 2.00000 35 -19.5498 2.00000 36 -19.4922 2.00000 37 -19.3697 2.00000 38 -19.3526 2.00000 39 -19.3286 2.00000 40 -19.3151 2.00000 41 -19.3126 2.00000 42 -19.3079 2.00000 43 -19.2598 2.00000 44 -19.2532 2.00000 45 -19.2458 2.00000 46 -19.2220 2.00000 47 -19.2014 2.00000 48 -19.1966 2.00000 49 -19.1666 2.00000 50 -19.1497 2.00000 51 -18.8998 2.00000 52 -18.8598 2.00000 53 -18.8415 2.00000 54 -18.8304 2.00000 55 -18.8165 2.00000 56 -18.7975 2.00000 57 -18.7832 2.00000 58 -18.7809 2.00000 59 -18.7326 2.00000 60 -18.7192 2.00000 61 -18.6796 2.00000 62 -18.6624 2.00000 63 -13.4795 2.00000 64 -13.4793 2.00000 65 -13.1172 2.00000 66 -13.1138 2.00000 67 -12.9075 2.00000 68 -12.9041 2.00000 69 -12.7655 2.00000 70 -12.7612 2.00000 71 -11.6344 2.00000 72 -11.6341 2.00000 73 -11.6124 2.00000 74 -11.6107 2.00000 75 -11.5768 2.00000 76 -11.5762 2.00000 77 -11.1710 2.00000 78 -11.1631 2.00000 79 -11.1500 2.00000 80 -11.1422 2.00000 81 -11.1280 2.00000 82 -11.1257 2.00000 83 -11.1198 2.00000 84 -11.1095 2.00000 85 -11.0999 2.00000 86 -11.0936 2.00000 87 -11.0772 2.00000 88 -11.0747 2.00000 89 -11.0501 2.00000 90 -11.0498 2.00000 91 -11.0483 2.00000 92 -11.0460 2.00000 93 -11.0368 2.00000 94 -11.0356 2.00000 95 -9.5661 2.00000 96 -9.3730 2.00000 97 -9.3280 2.00000 98 -9.1493 2.00000 99 -9.0046 2.00000 100 -8.8056 2.00000 101 -8.7976 2.00000 102 -8.6543 2.00000 103 -8.0252 2.00000 104 -7.9805 2.00000 105 -7.8238 2.00000 106 -7.7680 2.00000 107 -7.7576 2.00000 108 -7.7509 2.00000 109 -7.7008 2.00000 110 -7.6871 2.00000 111 -7.5731 2.00000 112 -7.5497 2.00000 113 -7.5276 2.00000 114 -7.5192 2.00000 115 -7.4690 2.00000 116 -7.4479 2.00000 117 -7.4292 2.00000 118 -7.3872 2.00000 119 -7.3493 2.00000 120 -7.3092 2.00000 121 -7.2906 2.00000 122 -7.2620 2.00000 123 -7.1367 2.00000 124 -7.1313 2.00000 125 -7.0542 2.00000 126 -6.9673 2.00000 127 -6.9615 2.00000 128 -6.9509 2.00000 129 -6.7799 2.00000 130 -6.7485 2.00000 131 -6.6828 2.00000 132 -6.6590 2.00000 133 -6.6467 2.00000 134 -6.6025 2.00000 135 -6.5948 2.00000 136 -6.5063 2.00000 137 -6.4540 2.00000 138 -6.3312 2.00000 139 -6.2747 2.00000 140 -6.2602 2.00000 141 -6.2373 2.00000 142 -6.1641 2.00000 143 -6.1443 2.00000 144 -6.0751 2.00000 145 -5.9068 2.00000 146 -5.8890 2.00000 147 -5.7235 2.00000 148 -5.6674 2.00000 149 -5.4354 2.00000 150 -5.3681 2.00000 151 -5.2033 2.00000 152 -5.1943 2.00000 153 -5.0480 2.00000 154 -4.9631 2.00000 155 -4.9318 2.00000 156 -4.7951 2.00000 157 -4.7704 2.00000 158 -4.7684 2.00000 159 -4.6695 2.00000 160 -4.6540 2.00000 161 -4.6064 2.00000 162 -4.5816 2.00000 163 -4.5233 2.00000 164 -4.4304 2.00000 165 -4.3320 2.00000 166 -4.2899 2.00000 167 -4.2367 2.00000 168 -4.2048 2.00000 169 -3.8915 2.00000 170 -3.8719 2.00000 171 -3.8168 2.00000 172 -3.7744 2.00000 173 -3.6788 2.00000 174 -3.6728 2.00000 175 -3.6051 2.00000 176 -3.5573 2.00000 177 -3.4166 2.00000 178 -3.3756 2.00000 179 -3.3401 2.00000 180 -3.3257 2.00000 181 -3.2884 2.00000 182 -3.2755 2.00000 183 -3.2611 2.00000 184 -3.2327 2.00000 185 -3.2087 2.00000 186 -3.1957 2.00000 187 -3.1754 2.00000 188 -3.1734 2.00000 189 -3.1541 2.00000 190 -3.1394 2.00000 191 -3.0634 2.00000 192 -3.0583 2.00000 193 -3.0238 2.00000 194 -3.0167 2.00000 195 -2.8896 2.00000 196 -2.8563 2.00000 197 -2.8513 2.00000 198 -2.8390 2.00000 199 -2.8219 2.00000 200 -2.7667 2.00000 201 -2.7192 2.00000 202 -2.6845 2.00000 203 -2.5728 2.00000 204 -2.5682 2.00000 205 -2.5676 2.00000 206 -2.5555 2.00000 207 -2.4828 2.00000 208 -2.4822 2.00000 209 -2.3655 2.00000 210 -2.3408 2.00000 211 -2.2799 2.00000 212 -2.2757 2.00000 213 -2.2749 2.00000 214 -2.2427 2.00000 215 -2.2225 2.00000 216 -2.2150 2.00000 217 -2.1840 2.00000 218 -2.0962 2.00000 219 -1.9964 2.00000 220 -1.9552 2.00000 221 -1.8736 2.00000 222 -1.8699 2.00000 223 -1.8220 2.00000 224 -1.7989 2.00000 225 -1.7979 2.00000 226 -1.7577 2.00000 227 -1.7527 2.00000 228 -1.6902 2.00000 229 -1.6335 2.00000 230 -1.6158 2.00000 231 -1.5924 2.00000 232 -1.5782 2.00000 233 -1.5629 2.00000 234 -1.5342 2.00000 235 -1.4535 2.00000 236 -1.4520 2.00000 237 -1.4291 2.00000 238 -1.3734 2.00000 239 -1.3704 2.00000 240 -1.3360 2.00000 241 -1.3180 2.00000 242 -1.3084 2.00000 243 -1.2791 2.00000 244 -1.2773 2.00000 245 -1.2700 2.00000 246 -1.2323 2.00000 247 -1.2278 2.00000 248 -1.2048 2.00000 249 -1.1472 2.00000 250 -1.1286 2.00000 251 -1.1002 2.00000 252 -1.0775 2.00000 253 -1.0673 2.00000 254 -1.0628 2.00000 255 -1.0434 2.00000 256 -1.0081 2.00000 257 -0.9976 2.00000 258 -0.9817 2.00000 259 -0.9776 2.00000 260 -0.9725 2.00000 261 -0.9025 2.00000 262 -0.8972 2.00000 263 -0.8962 2.00000 264 -0.8945 2.00000 265 -0.8310 2.00000 266 -0.8299 2.00000 267 -0.7883 2.00000 268 -0.7352 2.00000 269 -0.7245 2.00000 270 -0.6671 2.00000 271 -0.6637 2.00000 272 -0.6424 2.00000 273 -0.6230 2.00000 274 -0.6089 2.00000 275 -0.5793 2.00000 276 -0.5555 2.00000 277 -0.4688 2.00000 278 -0.4618 2.00000 279 -0.3772 2.00000 280 -0.3287 2.00000 281 5.1988 0.00000 282 5.4503 0.00000 283 6.1949 0.00000 284 6.2302 0.00000 285 6.3133 0.00000 286 6.3343 0.00000 287 6.6799 0.00000 288 6.6943 0.00000 289 6.8094 0.00000 290 6.8272 0.00000 291 7.0323 0.00000 292 7.0875 0.00000 293 7.1609 0.00000 294 7.1874 0.00000 295 7.1891 0.00000 296 7.2809 0.00000 297 7.2948 0.00000 298 7.3974 0.00000 299 7.5229 0.00000 300 7.6019 0.00000 301 7.6251 0.00000 302 7.6449 0.00000 303 7.6818 0.00000 304 7.7321 0.00000 305 7.7742 0.00000 306 7.8710 0.00000 307 7.8933 0.00000 308 7.9223 0.00000 309 7.9316 0.00000 310 7.9774 0.00000 311 8.0005 0.00000 312 8.0553 0.00000 313 8.0562 0.00000 314 8.0857 0.00000 315 8.1041 0.00000 316 8.1107 0.00000 317 8.1852 0.00000 318 8.1858 0.00000 319 8.2364 0.00000 320 8.2588 0.00000 321 8.2633 0.00000 322 8.2895 0.00000 323 8.3175 0.00000 324 8.3573 0.00000 325 8.4613 0.00000 326 8.4779 0.00000 327 8.5394 0.00000 328 8.5599 0.00000 329 8.5671 0.00000 330 8.5977 0.00000 331 8.6416 0.00000 332 8.6870 0.00000 333 8.7174 0.00000 334 8.7338 0.00000 335 8.7426 0.00000 336 8.7453 0.00000 337 8.8357 0.00000 338 8.8831 0.00000 339 8.9177 0.00000 340 8.9439 0.00000 341 8.9798 0.00000 342 8.9983 0.00000 343 9.0000 0.00000 344 9.0199 0.00000 345 9.0222 0.00000 346 9.1168 0.00000 347 9.1356 0.00000 348 9.1624 0.00000 349 9.1657 0.00000 350 9.1871 0.00000 351 9.2155 0.00000 352 9.2718 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1133 2.00000 2 -28.1133 2.00000 3 -27.6103 2.00000 4 -27.6103 2.00000 5 -27.5559 2.00000 6 -27.5559 2.00000 7 -27.5494 2.00000 8 -27.5494 2.00000 9 -23.5793 2.00000 10 -23.5709 2.00000 11 -23.5057 2.00000 12 -23.5004 2.00000 13 -23.0425 2.00000 14 -23.0365 2.00000 15 -22.9840 2.00000 16 -22.9808 2.00000 17 -19.9216 2.00000 18 -19.9119 2.00000 19 -19.8515 2.00000 20 -19.8484 2.00000 21 -19.7974 2.00000 22 -19.7971 2.00000 23 -19.7565 2.00000 24 -19.7211 2.00000 25 -19.6775 2.00000 26 -19.6680 2.00000 27 -19.6441 2.00000 28 -19.6398 2.00000 29 -19.6317 2.00000 30 -19.6298 2.00000 31 -19.5949 2.00000 32 -19.5796 2.00000 33 -19.5598 2.00000 34 -19.5551 2.00000 35 -19.5519 2.00000 36 -19.4921 2.00000 37 -19.3684 2.00000 38 -19.3536 2.00000 39 -19.3288 2.00000 40 -19.3137 2.00000 41 -19.3131 2.00000 42 -19.3082 2.00000 43 -19.2560 2.00000 44 -19.2522 2.00000 45 -19.2507 2.00000 46 -19.2262 2.00000 47 -19.2041 2.00000 48 -19.1902 2.00000 49 -19.1630 2.00000 50 -19.1536 2.00000 51 -18.9004 2.00000 52 -18.8598 2.00000 53 -18.8415 2.00000 54 -18.8308 2.00000 55 -18.8168 2.00000 56 -18.7968 2.00000 57 -18.7826 2.00000 58 -18.7811 2.00000 59 -18.7328 2.00000 60 -18.7194 2.00000 61 -18.6798 2.00000 62 -18.6624 2.00000 63 -13.4800 2.00000 64 -13.4788 2.00000 65 -13.1171 2.00000 66 -13.1137 2.00000 67 -12.9061 2.00000 68 -12.9056 2.00000 69 -12.7633 2.00000 70 -12.7632 2.00000 71 -11.6347 2.00000 72 -11.6342 2.00000 73 -11.6119 2.00000 74 -11.6111 2.00000 75 -11.5766 2.00000 76 -11.5764 2.00000 77 -11.1679 2.00000 78 -11.1677 2.00000 79 -11.1467 2.00000 80 -11.1463 2.00000 81 -11.1233 2.00000 82 -11.1225 2.00000 83 -11.1197 2.00000 84 -11.1186 2.00000 85 -11.0951 2.00000 86 -11.0949 2.00000 87 -11.0763 2.00000 88 -11.0761 2.00000 89 -11.0495 2.00000 90 -11.0493 2.00000 91 -11.0479 2.00000 92 -11.0479 2.00000 93 -11.0362 2.00000 94 -11.0359 2.00000 95 -9.5653 2.00000 96 -9.3737 2.00000 97 -9.3288 2.00000 98 -9.1500 2.00000 99 -8.9956 2.00000 100 -8.8156 2.00000 101 -8.7987 2.00000 102 -8.6511 2.00000 103 -8.0059 2.00000 104 -7.9956 2.00000 105 -7.8182 2.00000 106 -7.7845 2.00000 107 -7.7614 2.00000 108 -7.7313 2.00000 109 -7.6918 2.00000 110 -7.6452 2.00000 111 -7.6368 2.00000 112 -7.5782 2.00000 113 -7.5279 2.00000 114 -7.5208 2.00000 115 -7.4620 2.00000 116 -7.4242 2.00000 117 -7.4197 2.00000 118 -7.3971 2.00000 119 -7.3478 2.00000 120 -7.3263 2.00000 121 -7.2755 2.00000 122 -7.2496 2.00000 123 -7.1446 2.00000 124 -7.1269 2.00000 125 -7.0745 2.00000 126 -6.9531 2.00000 127 -6.9421 2.00000 128 -6.9325 2.00000 129 -6.8243 2.00000 130 -6.7518 2.00000 131 -6.7067 2.00000 132 -6.6716 2.00000 133 -6.6405 2.00000 134 -6.5850 2.00000 135 -6.5805 2.00000 136 -6.5151 2.00000 137 -6.4344 2.00000 138 -6.3039 2.00000 139 -6.2997 2.00000 140 -6.2555 2.00000 141 -6.2426 2.00000 142 -6.1604 2.00000 143 -6.1559 2.00000 144 -6.0747 2.00000 145 -5.9067 2.00000 146 -5.8895 2.00000 147 -5.7044 2.00000 148 -5.6878 2.00000 149 -5.4051 2.00000 150 -5.3781 2.00000 151 -5.2269 2.00000 152 -5.2019 2.00000 153 -5.0210 2.00000 154 -5.0109 2.00000 155 -4.8619 2.00000 156 -4.8238 2.00000 157 -4.7608 2.00000 158 -4.7200 2.00000 159 -4.7166 2.00000 160 -4.6701 2.00000 161 -4.6037 2.00000 162 -4.5774 2.00000 163 -4.4913 2.00000 164 -4.4774 2.00000 165 -4.3316 2.00000 166 -4.2956 2.00000 167 -4.2451 2.00000 168 -4.1978 2.00000 169 -3.9011 2.00000 170 -3.8687 2.00000 171 -3.8207 2.00000 172 -3.7658 2.00000 173 -3.6766 2.00000 174 -3.6719 2.00000 175 -3.5972 2.00000 176 -3.5488 2.00000 177 -3.4052 2.00000 178 -3.4008 2.00000 179 -3.3354 2.00000 180 -3.3320 2.00000 181 -3.3079 2.00000 182 -3.2801 2.00000 183 -3.2581 2.00000 184 -3.2327 2.00000 185 -3.2311 2.00000 186 -3.1830 2.00000 187 -3.1708 2.00000 188 -3.1519 2.00000 189 -3.1260 2.00000 190 -3.1256 2.00000 191 -3.0834 2.00000 192 -3.0382 2.00000 193 -3.0323 2.00000 194 -3.0173 2.00000 195 -2.8895 2.00000 196 -2.8493 2.00000 197 -2.8288 2.00000 198 -2.8280 2.00000 199 -2.7997 2.00000 200 -2.7889 2.00000 201 -2.7295 2.00000 202 -2.7210 2.00000 203 -2.5793 2.00000 204 -2.5759 2.00000 205 -2.5638 2.00000 206 -2.5577 2.00000 207 -2.4818 2.00000 208 -2.4794 2.00000 209 -2.3419 2.00000 210 -2.3095 2.00000 211 -2.3019 2.00000 212 -2.2943 2.00000 213 -2.2640 2.00000 214 -2.2345 2.00000 215 -2.2309 2.00000 216 -2.2295 2.00000 217 -2.1801 2.00000 218 -2.1142 2.00000 219 -2.0045 2.00000 220 -1.9541 2.00000 221 -1.8812 2.00000 222 -1.8516 2.00000 223 -1.8374 2.00000 224 -1.8113 2.00000 225 -1.7905 2.00000 226 -1.7587 2.00000 227 -1.7396 2.00000 228 -1.7087 2.00000 229 -1.6352 2.00000 230 -1.6276 2.00000 231 -1.5894 2.00000 232 -1.5759 2.00000 233 -1.5344 2.00000 234 -1.5243 2.00000 235 -1.4684 2.00000 236 -1.4408 2.00000 237 -1.4238 2.00000 238 -1.3841 2.00000 239 -1.3604 2.00000 240 -1.3409 2.00000 241 -1.3353 2.00000 242 -1.2934 2.00000 243 -1.2769 2.00000 244 -1.2740 2.00000 245 -1.2683 2.00000 246 -1.2427 2.00000 247 -1.2161 2.00000 248 -1.1905 2.00000 249 -1.1892 2.00000 250 -1.1144 2.00000 251 -1.1066 2.00000 252 -1.1005 2.00000 253 -1.0541 2.00000 254 -1.0515 2.00000 255 -1.0457 2.00000 256 -1.0197 2.00000 257 -1.0018 2.00000 258 -0.9698 2.00000 259 -0.9652 2.00000 260 -0.9492 2.00000 261 -0.9206 2.00000 262 -0.9124 2.00000 263 -0.8990 2.00000 264 -0.8927 2.00000 265 -0.8151 2.00000 266 -0.8107 2.00000 267 -0.7859 2.00000 268 -0.7307 2.00000 269 -0.7200 2.00000 270 -0.6664 2.00000 271 -0.6658 2.00000 272 -0.6420 2.00000 273 -0.6336 2.00000 274 -0.6225 2.00000 275 -0.5733 2.00000 276 -0.5669 2.00000 277 -0.5184 2.00000 278 -0.3879 2.00000 279 -0.3818 2.00000 280 -0.3580 2.00000 281 5.3946 0.00000 282 5.6459 0.00000 283 5.7491 0.00000 284 5.8891 0.00000 285 6.4175 0.00000 286 6.4486 0.00000 287 6.5832 0.00000 288 6.6441 0.00000 289 6.8586 0.00000 290 6.9076 0.00000 291 7.0554 0.00000 292 7.1299 0.00000 293 7.1845 0.00000 294 7.2115 0.00000 295 7.2428 0.00000 296 7.3731 0.00000 297 7.4102 0.00000 298 7.4656 0.00000 299 7.5015 0.00000 300 7.5761 0.00000 301 7.5973 0.00000 302 7.6546 0.00000 303 7.7034 0.00000 304 7.7644 0.00000 305 7.8317 0.00000 306 7.8459 0.00000 307 7.8637 0.00000 308 7.8775 0.00000 309 7.9360 0.00000 310 7.9411 0.00000 311 7.9638 0.00000 312 7.9650 0.00000 313 8.0537 0.00000 314 8.0712 0.00000 315 8.1026 0.00000 316 8.1063 0.00000 317 8.1307 0.00000 318 8.1432 0.00000 319 8.2440 0.00000 320 8.2702 0.00000 321 8.3300 0.00000 322 8.3461 0.00000 323 8.3763 0.00000 324 8.3773 0.00000 325 8.3991 0.00000 326 8.4640 0.00000 327 8.5003 0.00000 328 8.5246 0.00000 329 8.5780 0.00000 330 8.5894 0.00000 331 8.6119 0.00000 332 8.6269 0.00000 333 8.6745 0.00000 334 8.7227 0.00000 335 8.7338 0.00000 336 8.7583 0.00000 337 8.8285 0.00000 338 8.8477 0.00000 339 8.9210 0.00000 340 8.9369 0.00000 341 8.9577 0.00000 342 9.0014 0.00000 343 9.0102 0.00000 344 9.0276 0.00000 345 9.0728 0.00000 346 9.1024 0.00000 347 9.1222 0.00000 348 9.1313 0.00000 349 9.2164 0.00000 350 9.2211 0.00000 351 9.2283 0.00000 352 9.2861 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1133 2.00000 2 -28.1133 2.00000 3 -27.6104 2.00000 4 -27.6102 2.00000 5 -27.5560 2.00000 6 -27.5559 2.00000 7 -27.5494 2.00000 8 -27.5493 2.00000 9 -23.5785 2.00000 10 -23.5716 2.00000 11 -23.5066 2.00000 12 -23.4997 2.00000 13 -23.0431 2.00000 14 -23.0358 2.00000 15 -22.9835 2.00000 16 -22.9815 2.00000 17 -19.9284 2.00000 18 -19.9025 2.00000 19 -19.8523 2.00000 20 -19.8482 2.00000 21 -19.8023 2.00000 22 -19.7940 2.00000 23 -19.7514 2.00000 24 -19.7292 2.00000 25 -19.6768 2.00000 26 -19.6595 2.00000 27 -19.6479 2.00000 28 -19.6449 2.00000 29 -19.6319 2.00000 30 -19.6305 2.00000 31 -19.5911 2.00000 32 -19.5786 2.00000 33 -19.5581 2.00000 34 -19.5561 2.00000 35 -19.5549 2.00000 36 -19.4918 2.00000 37 -19.3658 2.00000 38 -19.3546 2.00000 39 -19.3296 2.00000 40 -19.3179 2.00000 41 -19.3112 2.00000 42 -19.3053 2.00000 43 -19.2559 2.00000 44 -19.2532 2.00000 45 -19.2468 2.00000 46 -19.2336 2.00000 47 -19.2055 2.00000 48 -19.1832 2.00000 49 -19.1609 2.00000 50 -19.1577 2.00000 51 -18.8997 2.00000 52 -18.8608 2.00000 53 -18.8414 2.00000 54 -18.8314 2.00000 55 -18.8172 2.00000 56 -18.7960 2.00000 57 -18.7821 2.00000 58 -18.7811 2.00000 59 -18.7328 2.00000 60 -18.7194 2.00000 61 -18.6801 2.00000 62 -18.6624 2.00000 63 -13.4807 2.00000 64 -13.4782 2.00000 65 -13.1171 2.00000 66 -13.1135 2.00000 67 -12.9070 2.00000 68 -12.9045 2.00000 69 -12.7655 2.00000 70 -12.7609 2.00000 71 -11.6350 2.00000 72 -11.6342 2.00000 73 -11.6132 2.00000 74 -11.6098 2.00000 75 -11.5767 2.00000 76 -11.5763 2.00000 77 -11.1708 2.00000 78 -11.1633 2.00000 79 -11.1504 2.00000 80 -11.1417 2.00000 81 -11.1274 2.00000 82 -11.1266 2.00000 83 -11.1192 2.00000 84 -11.1109 2.00000 85 -11.1008 2.00000 86 -11.0932 2.00000 87 -11.0773 2.00000 88 -11.0742 2.00000 89 -11.0506 2.00000 90 -11.0505 2.00000 91 -11.0479 2.00000 92 -11.0456 2.00000 93 -11.0367 2.00000 94 -11.0353 2.00000 95 -9.5614 2.00000 96 -9.3781 2.00000 97 -9.3287 2.00000 98 -9.1512 2.00000 99 -8.9888 2.00000 100 -8.8174 2.00000 101 -8.8072 2.00000 102 -8.6464 2.00000 103 -8.0193 2.00000 104 -7.9608 2.00000 105 -7.8197 2.00000 106 -7.8156 2.00000 107 -7.7591 2.00000 108 -7.7218 2.00000 109 -7.6917 2.00000 110 -7.6776 2.00000 111 -7.5935 2.00000 112 -7.5605 2.00000 113 -7.5467 2.00000 114 -7.4955 2.00000 115 -7.4684 2.00000 116 -7.4432 2.00000 117 -7.4261 2.00000 118 -7.4062 2.00000 119 -7.3620 2.00000 120 -7.3160 2.00000 121 -7.2910 2.00000 122 -7.2158 2.00000 123 -7.1652 2.00000 124 -7.1325 2.00000 125 -7.0483 2.00000 126 -6.9448 2.00000 127 -6.9426 2.00000 128 -6.9324 2.00000 129 -6.8410 2.00000 130 -6.7575 2.00000 131 -6.7031 2.00000 132 -6.6765 2.00000 133 -6.6587 2.00000 134 -6.5934 2.00000 135 -6.5588 2.00000 136 -6.5095 2.00000 137 -6.4249 2.00000 138 -6.3075 2.00000 139 -6.2914 2.00000 140 -6.2573 2.00000 141 -6.2416 2.00000 142 -6.1854 2.00000 143 -6.1369 2.00000 144 -6.0732 2.00000 145 -5.9238 2.00000 146 -5.8661 2.00000 147 -5.7146 2.00000 148 -5.6920 2.00000 149 -5.4167 2.00000 150 -5.3263 2.00000 151 -5.2618 2.00000 152 -5.1977 2.00000 153 -5.0487 2.00000 154 -4.9975 2.00000 155 -4.8986 2.00000 156 -4.7763 2.00000 157 -4.7361 2.00000 158 -4.7177 2.00000 159 -4.7047 2.00000 160 -4.6878 2.00000 161 -4.6091 2.00000 162 -4.5728 2.00000 163 -4.5413 2.00000 164 -4.4576 2.00000 165 -4.3233 2.00000 166 -4.3055 2.00000 167 -4.2453 2.00000 168 -4.2007 2.00000 169 -3.9040 2.00000 170 -3.8634 2.00000 171 -3.8279 2.00000 172 -3.7620 2.00000 173 -3.6861 2.00000 174 -3.6734 2.00000 175 -3.5519 2.00000 176 -3.5441 2.00000 177 -3.4265 2.00000 178 -3.4045 2.00000 179 -3.3380 2.00000 180 -3.3118 2.00000 181 -3.3029 2.00000 182 -3.2936 2.00000 183 -3.2733 2.00000 184 -3.2363 2.00000 185 -3.2170 2.00000 186 -3.1792 2.00000 187 -3.1532 2.00000 188 -3.1408 2.00000 189 -3.1270 2.00000 190 -3.1182 2.00000 191 -3.0811 2.00000 192 -3.0695 2.00000 193 -3.0595 2.00000 194 -3.0135 2.00000 195 -2.8888 2.00000 196 -2.8796 2.00000 197 -2.8315 2.00000 198 -2.7889 2.00000 199 -2.7854 2.00000 200 -2.7697 2.00000 201 -2.7286 2.00000 202 -2.7271 2.00000 203 -2.5934 2.00000 204 -2.5782 2.00000 205 -2.5618 2.00000 206 -2.5529 2.00000 207 -2.4716 2.00000 208 -2.4695 2.00000 209 -2.3860 2.00000 210 -2.3045 2.00000 211 -2.3013 2.00000 212 -2.2702 2.00000 213 -2.2598 2.00000 214 -2.2518 2.00000 215 -2.2429 2.00000 216 -2.2097 2.00000 217 -2.1624 2.00000 218 -2.1310 2.00000 219 -2.0125 2.00000 220 -1.9534 2.00000 221 -1.8848 2.00000 222 -1.8508 2.00000 223 -1.8413 2.00000 224 -1.8331 2.00000 225 -1.7829 2.00000 226 -1.7592 2.00000 227 -1.7321 2.00000 228 -1.7269 2.00000 229 -1.6306 2.00000 230 -1.6063 2.00000 231 -1.5904 2.00000 232 -1.5879 2.00000 233 -1.5395 2.00000 234 -1.5049 2.00000 235 -1.4476 2.00000 236 -1.4354 2.00000 237 -1.4225 2.00000 238 -1.3860 2.00000 239 -1.3850 2.00000 240 -1.3379 2.00000 241 -1.3296 2.00000 242 -1.3274 2.00000 243 -1.3206 2.00000 244 -1.2951 2.00000 245 -1.2510 2.00000 246 -1.2461 2.00000 247 -1.2221 2.00000 248 -1.1720 2.00000 249 -1.1551 2.00000 250 -1.1328 2.00000 251 -1.0869 2.00000 252 -1.0742 2.00000 253 -1.0730 2.00000 254 -1.0539 2.00000 255 -1.0172 2.00000 256 -0.9967 2.00000 257 -0.9864 2.00000 258 -0.9713 2.00000 259 -0.9671 2.00000 260 -0.9515 2.00000 261 -0.9471 2.00000 262 -0.9258 2.00000 263 -0.9077 2.00000 264 -0.8977 2.00000 265 -0.8213 2.00000 266 -0.7882 2.00000 267 -0.7844 2.00000 268 -0.7265 2.00000 269 -0.7083 2.00000 270 -0.6881 2.00000 271 -0.6625 2.00000 272 -0.6434 2.00000 273 -0.6395 2.00000 274 -0.6209 2.00000 275 -0.5804 2.00000 276 -0.5596 2.00000 277 -0.5092 2.00000 278 -0.4421 2.00000 279 -0.3710 2.00000 280 -0.3260 2.00000 281 5.4996 0.00000 282 5.6809 0.00000 283 5.8899 0.00000 284 5.8913 0.00000 285 6.1307 0.00000 286 6.1906 0.00000 287 6.3928 0.00000 288 6.7737 0.00000 289 6.9481 0.00000 290 6.9544 0.00000 291 7.1515 0.00000 292 7.1842 0.00000 293 7.2055 0.00000 294 7.2067 0.00000 295 7.3278 0.00000 296 7.3467 0.00000 297 7.4193 0.00000 298 7.4512 0.00000 299 7.5792 0.00000 300 7.5916 0.00000 301 7.6490 0.00000 302 7.6642 0.00000 303 7.7086 0.00000 304 7.7450 0.00000 305 7.7786 0.00000 306 7.8147 0.00000 307 7.8703 0.00000 308 7.8824 0.00000 309 7.9022 0.00000 310 7.9388 0.00000 311 7.9668 0.00000 312 8.0095 0.00000 313 8.0224 0.00000 314 8.0851 0.00000 315 8.1057 0.00000 316 8.1256 0.00000 317 8.1357 0.00000 318 8.1775 0.00000 319 8.1976 0.00000 320 8.2604 0.00000 321 8.2711 0.00000 322 8.3002 0.00000 323 8.3145 0.00000 324 8.3941 0.00000 325 8.4047 0.00000 326 8.4258 0.00000 327 8.5015 0.00000 328 8.5211 0.00000 329 8.5570 0.00000 330 8.6606 0.00000 331 8.6718 0.00000 332 8.6800 0.00000 333 8.7020 0.00000 334 8.7360 0.00000 335 8.7379 0.00000 336 8.8089 0.00000 337 8.8271 0.00000 338 8.8493 0.00000 339 8.8706 0.00000 340 8.9423 0.00000 341 8.9525 0.00000 342 8.9737 0.00000 343 8.9815 0.00000 344 9.0496 0.00000 345 9.0519 0.00000 346 9.0878 0.00000 347 9.1265 0.00000 348 9.1790 0.00000 349 9.2213 0.00000 350 9.2225 0.00000 351 9.2416 0.00000 352 9.2525 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.123 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.123 -2.142 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.759 0.000 -0.000 -16.513 0.000 -0.000 -0.001 -0.002 0.000 -16.761 0.001 0.000 -16.514 0.001 -0.002 -0.002 -0.000 0.001 -16.762 -0.000 0.001 -16.515 -0.000 -0.000 -16.513 0.000 -0.000 -16.262 0.000 -0.000 -0.001 -0.001 0.000 -16.514 0.001 0.000 -16.263 0.001 -0.001 -0.002 -0.000 0.001 -16.515 -0.000 0.001 -16.264 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.020 -0.030 0.000 0.020 0.030 0.000 0.000 -0.000 -0.001 0.001 -0.007 0.216 0.000 0.092 0.033 0.000 -0.080 -0.017 0.000 0.000 0.003 0.000 -0.001 0.000 0.000 3.326 0.000 0.000 -1.300 0.000 0.000 0.032 0.015 0.000 0.000 0.000 -0.020 0.092 0.000 3.313 0.029 0.000 -1.303 -0.018 0.000 0.000 0.035 -0.016 -0.010 -0.030 0.033 0.000 0.029 3.174 0.000 -0.018 -1.176 0.000 0.000 -0.023 -0.013 -0.000 0.000 0.000 -1.300 0.000 0.000 1.285 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 0.020 -0.080 0.000 -1.303 -0.018 0.000 1.302 0.008 0.000 0.000 -0.028 0.016 0.009 0.030 -0.017 0.000 -0.018 -1.176 0.000 0.008 1.187 0.000 0.000 0.018 0.012 0.003 0.000 0.000 0.032 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 -0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.016 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.010 -0.000 0.000 0.009 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985333 Edisp (eV): -12.58296 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.26946 1156.26946 1156.26946 Ewald -5222.74039 -8178.64413 -7472.26589 0.00000 0.00000 435.88303 Hartree 5996.44739 3909.81910 4285.70264 -0.00002 -0.00003 297.03803 E(xc) -2509.82407 -2513.75103 -2512.00789 0.00014 0.00002 1.20788 Local -9058.22873 -4195.83709 -5135.82543 0.00176 0.00006 -706.75744 n-local -688.45058 -695.94910 -691.17193 -0.01486 0.00067 -0.97116 augment 157.48629 168.65365 158.20868 -0.00125 0.00010 -1.08889 Kinetic 10182.87086 10363.76624 10224.81983 0.06216 -0.00039 -25.68376 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.86933 -14.45576 -13.70462 -0.00000 0.00000 0.39904 ------------------------------------------------------------------------------------- Total -0.03910 -0.12867 0.02483 0.00000 0.00000 0.02673 in kB -0.04195 -0.13805 0.02664 0.00000 0.00000 0.02868 external pressure = -0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.37 direct lattice vectors reciprocal lattice vectors 19.676707120 0.000000000 -0.083195747 0.050840807 -0.062316200 0.004563521 9.838353560 8.023595752 -0.041597874 0.000000000 0.124632401 0.000000000 -0.849370364 0.000000000 9.462578328 0.000446996 0.000000000 0.105719565 length of vectors 19.676883001 12.695393651 9.500622013 0.080553846 0.124632401 0.105720510 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.915E-06 0.552E+02 0.130E+03 -.428E-11 -.558E+02 0.698E+00 -.271E-19 0.554E+00 -.206E-02 -.149E-06 -.203E-02 0.130E+03 -.915E-06 -.552E+02 -.130E+03 0.154E-10 0.558E+02 -.698E+00 0.271E-19 -.554E+00 0.206E-02 0.149E-06 0.203E-02 -.134E+03 -.219E-05 0.517E+02 0.133E+03 0.137E-10 -.523E+02 0.112E+01 0.000E+00 0.514E+00 0.232E-02 0.824E-07 -.793E-03 0.134E+03 0.219E-05 -.517E+02 -.133E+03 -.114E-10 0.523E+02 -.112E+01 0.000E+00 -.514E+00 -.232E-02 -.824E-07 0.793E-03 -.332E+02 -.761E+02 -.647E+02 0.327E+02 0.754E+02 0.653E+02 0.428E+00 0.598E+00 -.578E+00 -.181E-02 0.220E-03 0.120E-02 0.332E+02 -.761E+02 0.647E+02 -.327E+02 0.754E+02 -.653E+02 -.428E+00 0.598E+00 0.578E+00 0.181E-02 0.220E-03 -.120E-02 0.332E+02 0.761E+02 0.647E+02 -.327E+02 -.754E+02 -.653E+02 -.428E+00 -.598E+00 0.578E+00 0.181E-02 -.220E-03 -.120E-02 -.332E+02 0.761E+02 -.647E+02 0.327E+02 -.754E+02 0.653E+02 0.428E+00 -.598E+00 -.578E+00 -.181E-02 -.220E-03 0.120E-02 -.770E-12 0.890E-14 -.200E-11 0.274E-11 -.786E-11 -.276E-11 -.151E-27 0.000E+00 0.000E+00 0.116E-11 -.197E-12 0.102E-11 -.267E-13 0.139E-12 0.456E-13 0.652E-12 0.151E-12 -.479E-13 -.284E-28 0.000E+00 0.000E+00 -.578E-12 0.660E-12 -.141E-12 -.202E-13 -.890E-13 -.168E-13 0.380E-12 -.108E-11 0.409E-13 -.757E-28 0.000E+00 -.404E-27 -.251E-12 -.306E-12 0.112E-11 -.418E-12 -.301E-12 0.188E-11 0.328E-12 0.721E-12 0.443E-12 0.757E-28 0.000E+00 0.000E+00 -.455E-12 -.232E-12 0.130E-11 -.168E+01 0.505E+01 0.765E+01 0.163E+01 -.496E+01 -.840E+01 0.495E-01 -.735E-01 0.738E+00 0.525E-03 0.607E-03 -.416E-03 0.168E+01 0.505E+01 -.765E+01 -.163E+01 -.496E+01 0.840E+01 -.495E-01 -.735E-01 -.738E+00 -.525E-03 0.607E-03 0.416E-03 0.168E+01 -.505E+01 -.765E+01 -.163E+01 0.496E+01 0.840E+01 -.495E-01 0.735E-01 -.738E+00 -.525E-03 -.607E-03 0.416E-03 -.168E+01 -.505E+01 0.765E+01 0.163E+01 0.496E+01 -.840E+01 0.495E-01 0.735E-01 0.738E+00 0.525E-03 -.607E-03 -.416E-03 -.641E+02 -.546E+01 -.137E+01 0.633E+02 0.397E+01 0.268E+01 0.876E+00 0.150E+01 -.131E+01 -.279E-02 0.151E-03 -.157E-02 0.641E+02 -.546E+01 0.137E+01 -.633E+02 0.397E+01 -.268E+01 -.876E+00 0.150E+01 0.131E+01 0.279E-02 0.151E-03 0.157E-02 0.641E+02 0.546E+01 0.137E+01 -.633E+02 -.397E+01 -.268E+01 -.876E+00 -.150E+01 0.131E+01 0.279E-02 -.151E-03 0.157E-02 -.641E+02 0.546E+01 -.137E+01 0.633E+02 -.397E+01 0.268E+01 0.876E+00 -.150E+01 -.131E+01 -.279E-02 -.151E-03 -.157E-02 0.392E+02 0.523E+01 0.737E+01 -.413E+02 -.513E+01 -.663E+01 0.209E+01 -.151E+00 -.721E+00 0.154E-02 0.464E-02 -.247E-02 -.392E+02 0.523E+01 -.737E+01 0.413E+02 -.513E+01 0.663E+01 -.209E+01 -.151E+00 0.721E+00 -.154E-02 0.464E-02 0.247E-02 -.392E+02 -.523E+01 -.737E+01 0.413E+02 0.513E+01 0.663E+01 -.209E+01 0.151E+00 0.721E+00 -.154E-02 -.464E-02 0.247E-02 0.392E+02 -.523E+01 0.737E+01 -.413E+02 0.513E+01 -.663E+01 0.209E+01 0.151E+00 -.721E+00 0.154E-02 -.464E-02 -.247E-02 0.280E+02 -.571E-05 -.582E+02 -.285E+02 0.672E-11 0.585E+02 0.493E+00 0.542E-19 -.267E+00 -.966E-04 0.783E-07 0.264E-03 -.280E+02 0.571E-05 0.582E+02 0.285E+02 -.585E-11 -.585E+02 -.493E+00 -.542E-19 0.267E+00 0.966E-04 -.783E-07 -.264E-03 0.158E+02 -.145E-05 0.827E+02 -.160E+02 0.692E-11 -.833E+02 0.167E+00 -.108E-18 0.612E+00 -.200E-02 0.304E-06 -.277E-03 -.158E+02 0.145E-05 -.827E+02 0.160E+02 -.590E-11 0.833E+02 -.167E+00 0.108E-18 -.612E+00 0.200E-02 -.304E-06 0.277E-03 0.228E+02 -.836E+02 0.311E+02 -.230E+02 0.838E+02 -.315E+02 0.247E+00 -.167E+00 0.393E+00 -.233E-02 0.906E-03 -.858E-03 -.228E+02 -.836E+02 -.311E+02 0.230E+02 0.838E+02 0.315E+02 -.247E+00 -.167E+00 -.393E+00 0.233E-02 0.906E-03 0.858E-03 -.228E+02 0.836E+02 -.311E+02 0.230E+02 -.838E+02 0.315E+02 -.247E+00 0.167E+00 -.393E+00 0.233E-02 -.906E-03 0.858E-03 0.228E+02 0.836E+02 0.311E+02 -.230E+02 -.838E+02 -.315E+02 0.247E+00 0.167E+00 0.393E+00 -.233E-02 -.906E-03 -.858E-03 0.318E+02 -.206E+03 0.101E+03 -.421E+02 0.241E+03 -.120E+03 0.103E+02 -.349E+02 0.197E+02 -.233E-02 0.392E-02 0.111E-03 -.318E+02 -.206E+03 -.101E+03 0.421E+02 0.241E+03 0.120E+03 -.103E+02 -.349E+02 -.197E+02 0.233E-02 0.392E-02 -.111E-03 -.318E+02 0.206E+03 -.101E+03 0.421E+02 -.241E+03 0.120E+03 -.103E+02 0.349E+02 -.197E+02 0.233E-02 -.392E-02 -.111E-03 0.318E+02 0.206E+03 0.101E+03 -.421E+02 -.241E+03 -.120E+03 0.103E+02 0.349E+02 0.197E+02 -.233E-02 -.392E-02 0.111E-03 -.377E+01 0.219E+03 0.126E+03 -.585E+01 -.253E+03 -.148E+03 0.963E+01 0.346E+02 0.224E+02 -.300E-03 0.149E-02 0.708E-04 0.377E+01 0.219E+03 -.126E+03 0.585E+01 -.253E+03 0.148E+03 -.963E+01 0.346E+02 -.224E+02 0.300E-03 0.149E-02 -.707E-04 0.377E+01 -.219E+03 -.126E+03 0.585E+01 0.253E+03 0.148E+03 -.963E+01 -.346E+02 -.224E+02 0.300E-03 -.149E-02 -.708E-04 -.377E+01 -.219E+03 0.126E+03 -.585E+01 0.253E+03 -.148E+03 0.963E+01 -.346E+02 0.224E+02 -.300E-03 -.149E-02 0.707E-04 0.279E+02 -.692E+01 -.250E+03 -.423E+02 0.704E+01 0.292E+03 0.144E+02 -.147E+00 -.421E+02 -.631E-03 0.689E-03 -.178E-02 -.279E+02 -.692E+01 0.250E+03 0.423E+02 0.704E+01 -.292E+03 -.144E+02 -.147E+00 0.421E+02 0.631E-03 0.689E-03 0.178E-02 -.279E+02 0.692E+01 0.250E+03 0.423E+02 -.704E+01 -.292E+03 -.144E+02 0.147E+00 0.421E+02 0.631E-03 -.689E-03 0.178E-02 0.279E+02 0.692E+01 -.250E+03 -.423E+02 -.704E+01 0.292E+03 0.144E+02 0.147E+00 -.421E+02 -.631E-03 -.689E-03 -.178E-02 -.196E+02 -.205E+03 0.112E+03 0.117E+02 0.239E+03 -.131E+03 0.796E+01 -.340E+02 0.182E+02 -.627E-03 -.196E-02 0.122E-03 0.196E+02 -.205E+03 -.112E+03 -.117E+02 0.239E+03 0.131E+03 -.796E+01 -.340E+02 -.182E+02 0.626E-03 -.196E-02 -.122E-03 0.196E+02 0.205E+03 -.112E+03 -.117E+02 -.239E+03 0.131E+03 -.796E+01 0.340E+02 -.182E+02 0.627E-03 0.196E-02 -.122E-03 -.196E+02 0.205E+03 0.112E+03 0.117E+02 -.239E+03 -.131E+03 0.796E+01 0.340E+02 0.182E+02 -.626E-03 0.196E-02 0.122E-03 0.250E+02 0.198E+03 0.108E+03 -.361E+02 -.232E+03 -.126E+03 0.111E+02 0.342E+02 0.182E+02 -.104E-02 0.985E-03 -.115E-03 -.250E+02 0.198E+03 -.108E+03 0.361E+02 -.232E+03 0.126E+03 -.111E+02 0.342E+02 -.182E+02 0.104E-02 0.985E-03 0.115E-03 -.250E+02 -.198E+03 -.108E+03 0.361E+02 0.232E+03 0.126E+03 -.111E+02 -.342E+02 -.182E+02 0.104E-02 -.985E-03 0.115E-03 0.250E+02 -.198E+03 0.108E+03 -.361E+02 0.232E+03 -.126E+03 0.111E+02 -.342E+02 0.182E+02 -.104E-02 -.985E-03 -.115E-03 0.384E+02 0.278E+01 -.212E+03 -.498E+02 -.860E+00 0.250E+03 0.114E+02 -.192E+01 -.379E+02 -.185E-02 0.263E-02 0.265E-02 -.384E+02 0.278E+01 0.212E+03 0.498E+02 -.860E+00 -.250E+03 -.114E+02 -.192E+01 0.379E+02 0.185E-02 0.263E-02 -.265E-02 -.384E+02 -.278E+01 0.212E+03 0.498E+02 0.860E+00 -.250E+03 -.114E+02 0.192E+01 0.379E+02 0.185E-02 -.263E-02 -.265E-02 0.384E+02 -.278E+01 -.212E+03 -.498E+02 0.860E+00 0.250E+03 0.114E+02 0.192E+01 -.379E+02 -.185E-02 -.263E-02 0.265E-02 -.252E+03 -.475E+02 -.817E+01 0.293E+03 0.534E+02 0.113E+02 -.408E+02 -.595E+01 -.313E+01 -.455E-02 -.231E-03 -.502E-03 0.252E+03 -.475E+02 0.817E+01 -.293E+03 0.534E+02 -.113E+02 0.408E+02 -.595E+01 0.313E+01 0.455E-02 -.230E-03 0.502E-03 0.252E+03 0.475E+02 0.817E+01 -.293E+03 -.534E+02 -.113E+02 0.408E+02 0.595E+01 0.313E+01 0.455E-02 0.231E-03 0.502E-03 -.252E+03 0.475E+02 -.817E+01 0.293E+03 -.534E+02 0.113E+02 -.408E+02 0.595E+01 -.313E+01 -.455E-02 0.230E-03 -.502E-03 -.265E+03 0.182E+02 0.292E+01 0.312E+03 -.189E+02 -.240E+01 -.467E+02 0.743E+00 -.547E+00 0.124E-02 0.157E-02 0.335E-03 0.265E+03 0.182E+02 -.292E+01 -.312E+03 -.189E+02 0.240E+01 0.467E+02 0.743E+00 0.547E+00 -.124E-02 0.157E-02 -.335E-03 0.265E+03 -.182E+02 -.292E+01 -.312E+03 0.189E+02 0.240E+01 0.467E+02 -.743E+00 0.547E+00 -.124E-02 -.157E-02 -.335E-03 -.265E+03 -.182E+02 0.292E+01 0.312E+03 0.189E+02 -.240E+01 -.467E+02 -.743E+00 -.547E+00 0.124E-02 -.157E-02 0.335E-03 0.152E+01 -.154E-04 -.115E+03 -.129E+02 0.675E-11 0.803E+02 0.113E+02 0.000E+00 0.345E+02 -.134E-02 -.127E-06 0.162E-02 -.152E+01 0.154E-04 0.115E+03 0.129E+02 -.600E-11 -.803E+02 -.113E+02 0.000E+00 -.345E+02 0.134E-02 0.127E-06 -.162E-02 0.394E+01 0.648E-05 -.118E+03 -.995E+01 -.106E-10 0.856E+02 0.600E+01 0.000E+00 0.326E+02 -.375E-03 0.939E-07 0.167E-02 -.394E+01 -.648E-05 0.118E+03 0.995E+01 0.651E-12 -.856E+02 -.600E+01 0.000E+00 -.326E+02 0.375E-03 -.939E-07 -.167E-02 0.204E+02 0.563E+02 0.633E+00 -.230E+02 -.243E+02 -.118E+02 0.261E+01 -.320E+02 0.113E+02 -.106E-02 0.132E-04 0.248E-04 -.204E+02 0.563E+02 -.633E+00 0.230E+02 -.243E+02 0.118E+02 -.261E+01 -.320E+02 -.113E+02 0.106E-02 0.133E-04 -.249E-04 -.204E+02 -.563E+02 -.633E+00 0.230E+02 0.243E+02 0.118E+02 -.261E+01 0.320E+02 -.113E+02 0.106E-02 -.132E-04 -.248E-04 0.204E+02 -.563E+02 0.633E+00 -.230E+02 0.243E+02 -.118E+02 0.261E+01 0.320E+02 0.113E+02 -.106E-02 -.133E-04 0.249E-04 0.162E+02 -.107E+03 0.158E+03 -.508E+02 0.992E+02 -.177E+03 0.346E+02 0.729E+01 0.193E+02 -.725E-03 -.275E-04 -.209E-02 -.162E+02 -.107E+03 -.158E+03 0.508E+02 0.992E+02 0.177E+03 -.346E+02 0.729E+01 -.193E+02 0.725E-03 -.274E-04 0.209E-02 -.162E+02 0.107E+03 -.158E+03 0.508E+02 -.992E+02 0.177E+03 -.346E+02 -.729E+01 -.193E+02 0.725E-03 0.275E-04 0.209E-02 0.162E+02 0.107E+03 0.158E+03 -.508E+02 -.992E+02 -.177E+03 0.346E+02 -.729E+01 0.193E+02 -.725E-03 0.274E-04 -.209E-02 0.221E+02 0.145E+03 0.226E+02 -.554E+02 -.137E+03 -.873E+01 0.333E+02 -.816E+01 -.138E+02 0.819E-04 0.137E-02 -.174E-02 -.221E+02 0.145E+03 -.226E+02 0.554E+02 -.137E+03 0.873E+01 -.333E+02 -.816E+01 0.138E+02 -.818E-04 0.137E-02 0.174E-02 -.221E+02 -.145E+03 -.226E+02 0.554E+02 0.137E+03 0.873E+01 -.333E+02 0.816E+01 0.138E+02 -.819E-04 -.137E-02 0.174E-02 0.221E+02 -.145E+03 0.226E+02 -.554E+02 0.137E+03 -.873E+01 0.333E+02 0.816E+01 -.138E+02 0.818E-04 -.137E-02 -.174E-02 -.191E+02 0.374E+02 -.283E+02 0.398E+02 -.154E+02 0.408E+02 -.207E+02 -.219E+02 -.124E+02 -.163E-02 0.643E-03 -.658E-03 0.191E+02 0.374E+02 0.283E+02 -.398E+02 -.154E+02 -.408E+02 0.207E+02 -.219E+02 0.124E+02 0.163E-02 0.643E-03 0.658E-03 0.191E+02 -.374E+02 0.283E+02 -.398E+02 0.154E+02 -.408E+02 0.207E+02 0.219E+02 0.124E+02 0.163E-02 -.643E-03 0.658E-03 -.191E+02 -.374E+02 -.283E+02 0.398E+02 0.154E+02 0.408E+02 -.207E+02 0.219E+02 -.124E+02 -.163E-02 -.643E-03 -.658E-03 0.293E+02 0.179E-04 -.518E+02 -.578E+02 -.191E-11 0.290E+02 0.285E+02 0.000E+00 0.228E+02 -.305E-02 -.669E-07 0.160E-02 -.293E+02 -.179E-04 0.518E+02 0.578E+02 0.188E-11 -.290E+02 -.285E+02 0.000E+00 -.228E+02 0.305E-02 0.669E-07 -.160E-02 -.696E+02 -.732E-05 -.423E+02 0.774E+02 0.115E-11 0.445E+02 -.781E+01 -.106E-21 -.206E+01 -.205E-03 -.478E-07 0.156E-03 0.696E+02 0.732E-05 0.423E+02 -.774E+02 -.105E-11 -.445E+02 0.781E+01 0.106E-21 0.206E+01 0.205E-03 0.478E-07 -.156E-03 0.391E+02 -.143E-05 -.861E+02 -.438E+02 0.147E-11 0.932E+02 0.476E+01 0.000E+00 -.703E+01 0.149E-03 -.381E-07 0.136E-03 -.391E+02 0.143E-05 0.861E+02 0.438E+02 -.132E-11 -.932E+02 -.476E+01 0.000E+00 0.703E+01 -.149E-03 0.381E-07 -.136E-03 -.550E+02 0.550E-05 -.379E+02 0.619E+02 -.556E-12 0.405E+02 -.696E+01 0.000E+00 -.250E+01 -.163E-03 0.189E-07 0.264E-03 0.550E+02 -.550E-05 0.379E+02 -.619E+02 -.177E-13 -.405E+02 0.696E+01 0.000E+00 0.250E+01 0.163E-03 -.189E-07 -.264E-03 0.459E+02 -.164E-06 -.924E+02 -.508E+02 -.157E-11 0.993E+02 0.493E+01 0.000E+00 -.683E+01 -.251E-03 0.547E-08 0.545E-03 -.459E+02 0.164E-06 0.924E+02 0.508E+02 0.654E-12 -.993E+02 -.493E+01 0.000E+00 0.683E+01 0.251E-03 -.547E-08 -.545E-03 -.355E+02 0.276E+02 -.486E+02 0.398E+02 -.295E+02 0.538E+02 -.430E+01 0.190E+01 -.512E+01 0.122E-03 -.362E-04 0.193E-03 0.355E+02 0.276E+02 0.486E+02 -.398E+02 -.295E+02 -.538E+02 0.430E+01 0.190E+01 0.512E+01 -.122E-03 -.362E-04 -.193E-03 0.355E+02 -.276E+02 0.486E+02 -.398E+02 0.295E+02 -.538E+02 0.430E+01 -.190E+01 0.512E+01 -.122E-03 0.362E-04 -.193E-03 -.355E+02 -.276E+02 -.486E+02 0.398E+02 0.295E+02 0.538E+02 -.430E+01 -.190E+01 -.512E+01 0.122E-03 0.362E-04 0.193E-03 0.430E+02 0.663E+02 0.174E+02 -.476E+02 -.724E+02 -.190E+02 0.460E+01 0.611E+01 0.159E+01 -.145E-03 0.391E-05 -.370E-04 -.430E+02 0.663E+02 -.174E+02 0.476E+02 -.724E+02 0.190E+02 -.460E+01 0.611E+01 -.159E+01 0.145E-03 0.376E-05 0.370E-04 -.430E+02 -.663E+02 -.174E+02 0.476E+02 0.724E+02 0.190E+02 -.460E+01 -.611E+01 -.159E+01 0.145E-03 -.391E-05 0.370E-04 0.430E+02 -.663E+02 0.174E+02 -.476E+02 0.724E+02 -.190E+02 0.460E+01 -.611E+01 0.159E+01 -.145E-03 -.376E-05 -.370E-04 -.632E+02 -.192E+02 0.450E+02 0.703E+02 0.190E+02 -.485E+02 -.703E+01 0.268E+00 0.339E+01 -.647E-03 -.342E-06 -.284E-04 0.632E+02 -.192E+02 -.450E+02 -.703E+02 0.190E+02 0.485E+02 0.703E+01 0.268E+00 -.339E+01 0.647E-03 -.275E-06 0.284E-04 0.632E+02 0.192E+02 -.450E+02 -.703E+02 -.190E+02 0.485E+02 0.703E+01 -.268E+00 -.339E+01 0.647E-03 0.342E-06 0.284E-04 -.632E+02 0.192E+02 0.450E+02 0.703E+02 -.190E+02 -.485E+02 -.703E+01 -.268E+00 0.339E+01 -.647E-03 0.275E-06 -.284E-04 -.175E+02 -.459E+02 -.234E+02 0.186E+02 0.495E+02 0.303E+02 -.108E+01 -.361E+01 -.692E+01 -.168E-03 -.193E-03 -.547E-03 0.175E+02 -.459E+02 0.234E+02 -.186E+02 0.495E+02 -.303E+02 0.108E+01 -.361E+01 0.692E+01 0.168E-03 -.193E-03 0.547E-03 0.175E+02 0.459E+02 0.234E+02 -.186E+02 -.495E+02 -.303E+02 0.108E+01 0.361E+01 0.692E+01 0.168E-03 0.193E-03 0.547E-03 -.175E+02 0.459E+02 -.234E+02 0.186E+02 -.495E+02 0.303E+02 -.108E+01 0.361E+01 -.692E+01 -.168E-03 0.193E-03 -.547E-03 -.332E+02 0.152E+02 0.587E+02 0.364E+02 -.126E+02 -.657E+02 -.312E+01 -.267E+01 0.697E+01 0.141E-03 0.326E-03 -.498E-03 0.332E+02 0.152E+02 -.587E+02 -.364E+02 -.126E+02 0.657E+02 0.312E+01 -.267E+01 -.697E+01 -.141E-03 0.326E-03 0.498E-03 0.332E+02 -.152E+02 -.587E+02 -.364E+02 0.126E+02 0.657E+02 0.312E+01 0.267E+01 -.697E+01 -.141E-03 -.326E-03 0.498E-03 -.332E+02 -.152E+02 0.587E+02 0.364E+02 0.126E+02 -.657E+02 -.312E+01 0.267E+01 0.697E+01 0.141E-03 -.326E-03 -.498E-03 -.431E+02 0.674E+02 -.123E+02 0.478E+02 -.733E+02 0.151E+02 -.467E+01 0.589E+01 -.285E+01 0.224E-03 -.313E-03 -.775E-04 0.431E+02 0.674E+02 0.123E+02 -.478E+02 -.733E+02 -.151E+02 0.467E+01 0.589E+01 0.285E+01 -.224E-03 -.313E-03 0.776E-04 0.431E+02 -.674E+02 0.123E+02 -.478E+02 0.733E+02 -.151E+02 0.467E+01 -.589E+01 0.285E+01 -.224E-03 0.313E-03 0.775E-04 -.431E+02 -.674E+02 -.123E+02 0.478E+02 0.733E+02 0.151E+02 -.467E+01 -.589E+01 -.285E+01 0.224E-03 0.313E-03 -.776E-04 -.112E+01 0.805E+02 -.486E+01 0.165E+01 -.882E+02 0.451E+01 -.562E+00 0.764E+01 0.339E+00 -.226E-03 0.246E-03 -.495E-04 0.112E+01 0.805E+02 0.486E+01 -.165E+01 -.882E+02 -.451E+01 0.562E+00 0.764E+01 -.339E+00 0.226E-03 0.246E-03 0.495E-04 0.112E+01 -.805E+02 0.486E+01 -.165E+01 0.882E+02 -.451E+01 0.562E+00 -.764E+01 -.339E+00 0.226E-03 -.246E-03 0.495E-04 -.112E+01 -.805E+02 -.486E+01 0.165E+01 0.882E+02 0.451E+01 -.562E+00 -.764E+01 0.339E+00 -.226E-03 -.246E-03 -.495E-04 0.427E+02 -.106E+02 0.221E+02 -.492E+02 0.122E+02 -.261E+02 0.645E+01 -.173E+01 0.398E+01 -.487E-03 0.151E-03 -.216E-03 -.427E+02 -.106E+02 -.221E+02 0.492E+02 0.122E+02 0.261E+02 -.645E+01 -.173E+01 -.398E+01 0.487E-03 0.151E-03 0.216E-03 -.427E+02 0.106E+02 -.221E+02 0.492E+02 -.122E+02 0.261E+02 -.645E+01 0.173E+01 -.398E+01 0.487E-03 -.151E-03 0.216E-03 0.427E+02 0.106E+02 0.221E+02 -.492E+02 -.122E+02 -.261E+02 0.645E+01 0.173E+01 0.398E+01 -.487E-03 -.151E-03 -.216E-03 -.595E+02 0.533E-05 0.176E+02 0.665E+02 -.472E-12 -.202E+02 -.698E+01 0.169E-20 0.261E+01 -.332E-03 0.102E-07 0.150E-03 0.595E+02 -.533E-05 -.176E+02 -.665E+02 0.551E-12 0.202E+02 0.698E+01 -.169E-20 -.261E+01 0.332E-03 -.102E-07 -.150E-03 0.130E+02 0.163E-05 -.801E+02 -.135E+02 -.298E-12 0.882E+02 0.411E+00 0.212E-21 -.810E+01 -.400E-03 -.955E-08 0.172E-03 -.130E+02 -.163E-05 0.801E+02 0.135E+02 0.984E-12 -.882E+02 -.411E+00 -.212E-21 0.810E+01 0.400E-03 0.955E-08 -.172E-03 ----------------------------------------------------------------------------------------------- -.179E-11 -.604E-10 -.343E-09 0.114E-12 -.772E-12 0.128E-12 -.355E-13 -.533E-14 0.000E+00 0.276E-11 -.176E-11 0.298E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35202 0.00000 3.85851 -0.006861 0.000000 0.003789 5.47532 0.00000 5.52087 0.006861 0.000000 -0.003789 2.96995 0.00000 8.96760 0.003193 0.000000 -0.013710 15.85738 0.00000 0.41178 -0.003193 0.000000 0.013710 22.79965 4.93241 7.86354 0.005919 -0.001789 0.003527 15.70439 4.93241 1.43265 -0.005919 -0.001789 -0.003527 5.86604 3.09119 1.47424 -0.005919 0.001789 -0.003527 12.96130 3.09119 7.90514 0.005919 0.001789 0.003527 9.41367 0.00000 4.68969 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.49449 4.01180 4.71049 -0.000000 0.000000 0.000000 14.33285 4.01180 4.66889 -0.000000 0.000000 0.000000 19.47292 3.99581 2.20757 -0.010724 -0.012720 0.004966 19.03112 3.99581 7.08862 0.010724 -0.012720 -0.004966 9.19277 4.02779 7.13021 0.010724 0.012720 -0.004966 9.63457 4.02779 2.24917 -0.010724 0.012720 0.004966 21.12461 5.31374 4.81378 0.024912 -0.001872 0.000020 17.37943 5.31374 4.48240 -0.024912 -0.001872 -0.000020 7.54108 2.70985 4.52400 -0.024912 0.001872 -0.000020 11.28626 2.70985 4.85538 0.024912 0.001872 0.000020 16.89500 2.73425 9.23209 -0.023705 -0.053425 0.024138 21.60904 2.73425 0.06410 0.023705 -0.053425 -0.024138 11.77069 5.28934 0.10570 0.023705 0.053425 -0.024138 7.05665 5.28934 9.27369 -0.023705 0.053425 0.024138 3.74539 0.00000 2.73306 0.011141 0.000000 -0.009482 15.08195 0.00000 6.64632 -0.011141 0.000000 0.009482 2.14204 0.00000 5.97336 0.012544 0.000000 -0.010615 16.68529 0.00000 3.40602 -0.012544 0.000000 0.010615 23.16891 6.25168 1.14326 -0.006430 -0.000170 0.006495 15.33513 6.25168 8.15292 0.006430 -0.000170 -0.006495 5.49678 1.77192 8.19452 0.006430 0.000170 -0.006495 13.33056 1.77192 1.18486 -0.006430 0.000170 0.006495 20.27994 3.84430 8.65926 0.007301 0.010139 -0.004727 18.22411 3.84430 0.63692 -0.007301 0.010139 0.004727 8.38575 4.17930 0.67852 -0.007301 -0.010139 0.004727 10.44158 4.17930 8.70086 0.007301 -0.010139 -0.004727 20.68010 4.17896 3.96250 -0.008019 -0.018330 -0.018221 17.82395 4.17896 5.33368 0.008019 -0.018330 0.018221 7.98559 3.84464 5.37528 0.008019 0.018330 0.018221 10.84174 3.84464 4.00410 -0.008019 0.018330 -0.018221 20.55985 5.17952 6.16768 -0.009920 -0.007287 -0.000684 17.94419 5.17952 3.12851 0.009920 -0.007287 0.000684 8.10584 2.84408 3.17011 0.009920 0.007287 0.000684 10.72150 2.84408 6.20928 -0.009920 0.007287 -0.000684 20.69266 6.60626 4.18305 -0.009864 0.024443 -0.001758 17.81138 6.60626 5.11314 0.009864 0.024443 0.001758 7.97303 1.41734 5.15473 0.009864 -0.024443 0.001758 10.85431 1.41734 4.22465 -0.009864 -0.024443 -0.001758 20.25239 1.43523 8.99531 0.014778 0.027504 0.016671 18.25165 1.43523 0.30088 -0.014778 0.027504 -0.016671 8.41330 6.58837 0.34247 -0.014778 -0.027504 -0.016671 10.41404 6.58837 9.03691 0.014778 -0.027504 0.016671 21.09287 2.96540 1.45399 -0.011952 -0.002488 0.002663 17.41118 2.96540 7.84219 0.011952 -0.002488 -0.002663 7.57282 5.05820 7.88379 0.011952 0.002488 -0.002663 11.25451 5.05820 1.49559 -0.011952 0.002488 0.002663 22.61092 5.36196 4.89343 0.011954 0.012108 -0.000689 15.89312 5.36196 4.40276 -0.011954 0.012108 0.000689 6.05477 2.66163 4.44436 -0.011954 -0.012108 0.000689 12.77257 2.66163 4.93503 0.011954 -0.012108 -0.000689 3.40593 2.70529 0.15925 -0.031623 0.012360 0.004709 15.42140 2.70529 9.22013 0.031623 0.012360 -0.004709 25.25976 5.31831 9.17853 0.031623 -0.012360 -0.004709 13.24429 5.31831 0.11766 -0.031623 -0.012360 0.004709 0.58573 0.00000 2.00207 -0.029621 0.000000 -0.036069 18.24160 0.00000 7.37731 0.029621 0.000000 0.036069 9.96841 0.00000 6.64392 -0.005882 0.000000 0.005424 8.85892 0.00000 2.73546 0.005882 0.000000 -0.005424 3.63834 2.74159 6.11494 0.019695 0.014484 0.021177 15.18900 2.74159 3.26444 -0.019695 0.014484 -0.021177 25.02735 5.28201 3.22285 -0.019695 -0.014484 -0.021177 13.47669 5.28201 6.07334 0.019695 -0.014484 0.021177 20.18944 5.82738 1.56260 -0.010062 -0.012970 0.004350 18.31460 5.82738 7.73359 0.010062 -0.012970 -0.004350 8.47625 2.19622 7.77519 0.010062 0.012970 -0.004350 10.35109 2.19622 1.60419 -0.010062 0.012970 0.004350 19.81449 2.39282 6.02744 0.005763 -0.011487 0.026294 18.68955 2.39282 3.26874 -0.005763 -0.011487 -0.026294 8.85120 5.63078 3.31034 -0.005763 0.011487 -0.026294 9.97614 5.63078 6.06904 0.005763 0.011487 0.026294 3.57857 3.00587 3.20026 0.010030 0.006126 0.007751 15.24876 3.00587 6.17912 -0.010030 0.006126 -0.007751 25.08712 5.01772 6.13753 -0.010030 -0.006126 -0.007751 13.41693 5.01772 3.15866 0.010030 -0.006126 0.007751 12.31206 0.00000 7.81050 -0.015447 0.000000 0.017984 6.51528 0.00000 1.56889 0.015447 0.000000 -0.017984 1.52940 0.00000 2.27209 0.011601 0.000000 0.022304 17.29794 0.00000 7.10729 -0.011601 0.000000 -0.022304 0.05547 0.00000 2.81416 -0.019893 0.000000 0.036275 18.77187 0.00000 6.56522 0.019893 0.000000 -0.036275 10.90280 0.00000 6.99592 -0.008585 0.000000 0.020799 7.92453 0.00000 2.38346 0.008585 0.000000 -0.020799 9.40472 0.00000 7.43601 0.008486 0.000000 -0.010106 9.42261 0.00000 1.94337 -0.008486 0.000000 0.010106 4.25690 2.44335 6.85397 -0.019876 0.003658 -0.028256 14.57044 2.44335 2.52541 0.019876 0.003658 0.028256 24.40879 5.58024 2.48382 0.019876 -0.003658 0.028256 14.09526 5.58024 6.81237 -0.019876 -0.003658 -0.028256 3.06891 1.95810 5.92274 -0.013980 -0.003089 0.000068 15.75843 1.95810 3.45665 0.013980 -0.003089 -0.000068 25.59678 6.06550 3.41505 0.013980 0.003089 -0.000068 12.90726 6.06550 5.88114 -0.013980 0.003089 0.000068 21.09052 5.79725 1.15541 0.006527 -0.003509 -0.026201 17.41352 5.79725 8.14078 -0.006527 -0.003509 0.026201 7.57517 2.22635 8.18238 -0.006527 0.003509 0.026201 11.25217 2.22635 1.19701 0.006527 0.003509 -0.026201 20.34678 6.27628 2.42821 0.008971 0.012005 -0.003332 18.15726 6.27628 6.86798 -0.008971 0.012005 0.003332 8.31891 1.74732 6.90957 -0.008971 -0.012005 0.003332 10.50843 1.74732 2.46981 0.008971 -0.012005 -0.003332 20.21270 2.70747 5.18484 0.005786 0.000445 -0.011217 18.29135 2.70747 4.11135 -0.005786 0.000445 0.011217 8.45299 5.31612 4.15295 -0.005786 -0.000445 0.011217 10.37434 5.31612 5.22643 0.005786 -0.000445 -0.011217 20.40202 1.67877 6.36114 -0.022424 0.018492 0.005258 18.10202 1.67877 2.93505 0.022424 0.018492 -0.005258 8.26367 6.34483 2.97665 0.022424 -0.018492 -0.005258 10.56367 6.34483 6.40273 -0.022424 -0.018492 0.005258 3.64337 2.01895 3.15064 -0.001197 0.004944 0.001848 15.18396 2.01895 6.22874 0.001197 0.004944 -0.001848 25.02232 6.00464 6.18714 0.001197 -0.004944 -0.001848 13.48173 6.00464 3.10904 -0.001197 -0.004944 0.001848 22.43026 3.21359 2.60775 -0.012219 -0.010959 -0.001302 16.07378 3.21359 6.68843 0.012219 -0.010959 0.001302 6.23543 4.81000 6.73003 0.012219 0.010959 0.001302 12.59191 4.81000 2.64935 -0.012219 0.010959 -0.001302 13.25386 0.00000 7.49352 0.009232 0.000000 0.003598 5.57348 0.00000 1.88586 -0.009232 0.000000 -0.003598 12.29358 0.00000 8.79191 -0.003806 0.000000 0.004377 6.53376 0.00000 0.58747 0.003806 0.000000 -0.004377 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3082997600 eV energy without entropy= -689.3082997600 energy(sigma->0) = -689.30829976 d Force =-0.1200125E-04[-0.139E-03, 0.115E-03] d Energy =-0.8277851E-05-0.372E-05 d Force = 0.1716669E+00[ 0.171E+00, 0.172E+00] d Ewald = 0.3891767E-01 0.133E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8538055E-04 (-0.1901323E-02) number of electron 560.0000046 magnetization augmentation part 35.1280170 magnetization free energy = -0.676725253737E+03 energy without entropy= -0.676725253737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3497535E-04 (-0.4349360E-04) number of electron 560.0000046 magnetization augmentation part 35.1281854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9863 0.9863 free energy = -0.676725288712E+03 energy without entropy= -0.676725288712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.3890542E-05 (-0.9634619E-06) number of electron 560.0000046 magnetization augmentation part 35.1281854 magnetization free energy = -0.676725284821E+03 energy without entropy= -0.676725284821E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3918 2 -35.3918 3 -34.8643 4 -34.8643 5 -34.8166 6 -34.8166 7 -34.8166 8 -34.8166 9 -39.0013 10 -38.7540 11 -38.8997 12 -38.8997 13 -38.8661 14 -38.8661 15 -38.8661 16 -38.8661 17 -95.1167 18 -95.1167 19 -95.1167 20 -95.1167 21 -94.6112 22 -94.6112 23 -94.6112 24 -94.6112 25 -93.8020 26 -93.8020 27 -93.5156 28 -93.5156 29 -93.1308 30 -93.1308 31 -93.1308 32 -93.1308 33 -74.2197 34 -74.2197 35 -74.2197 36 -74.2197 37 -74.6769 38 -74.6769 39 -74.6769 40 -74.6769 41 -74.5647 42 -74.5647 43 -74.5647 44 -74.5647 45 -74.8106 46 -74.8106 47 -74.8106 48 -74.8106 49 -74.2290 50 -74.2290 51 -74.2290 52 -74.2290 53 -74.3138 54 -74.3138 55 -74.3138 56 -74.3138 57 -74.6916 58 -74.6916 59 -74.6916 60 -74.6916 61 -73.9588 62 -73.9588 63 -73.9588 64 -73.9588 65 -74.9867 66 -74.9867 67 -74.7987 68 -74.7987 69 -75.0679 70 -75.0679 71 -75.0679 72 -75.0679 73 -74.6686 74 -74.6686 75 -74.6686 76 -74.6686 77 -75.1027 78 -75.1026 79 -75.1027 80 -75.1026 81 -74.9368 82 -74.9368 83 -74.9368 84 -74.9368 85 -75.0478 86 -75.0478 87 -38.5219 88 -38.5219 89 -38.9548 90 -38.9548 91 -37.9627 92 -37.9627 93 -38.8462 94 -38.8462 95 -38.1345 96 -38.1345 97 -38.1345 98 -38.1345 99 -38.6504 100 -38.6505 101 -38.6504 102 -38.6505 103 -38.0432 104 -38.0432 105 -38.0432 106 -38.0432 107 -38.3171 108 -38.3172 109 -38.3171 110 -38.3172 111 -38.6650 112 -38.6650 113 -38.6650 114 -38.6650 115 -38.6507 116 -38.6507 117 -38.6507 118 -38.6507 119 -38.4351 120 -38.4351 121 -38.4351 122 -38.4351 123 -38.1780 124 -38.1780 125 -38.1780 126 -38.1780 127 -38.5182 128 -38.5182 129 -38.7165 130 -38.7165 E-fermi : -0.0609 XC(G=0): -8.6414 alpha+bet : -7.8891 Fermi energy: -0.0608867570 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1131 2.00000 2 -28.1131 2.00000 3 -27.6105 2.00000 4 -27.6103 2.00000 5 -27.5560 2.00000 6 -27.5558 2.00000 7 -27.5493 2.00000 8 -27.5493 2.00000 9 -23.5787 2.00000 10 -23.5688 2.00000 11 -23.5035 2.00000 12 -23.4999 2.00000 13 -23.0430 2.00000 14 -23.0380 2.00000 15 -22.9858 2.00000 16 -22.9814 2.00000 17 -19.9224 2.00000 18 -19.9005 2.00000 19 -19.8566 2.00000 20 -19.8455 2.00000 21 -19.7971 2.00000 22 -19.7944 2.00000 23 -19.7618 2.00000 24 -19.7190 2.00000 25 -19.6774 2.00000 26 -19.6736 2.00000 27 -19.6655 2.00000 28 -19.6346 2.00000 29 -19.6261 2.00000 30 -19.6236 2.00000 31 -19.5830 2.00000 32 -19.5791 2.00000 33 -19.5615 2.00000 34 -19.5569 2.00000 35 -19.5417 2.00000 36 -19.5046 2.00000 37 -19.3707 2.00000 38 -19.3531 2.00000 39 -19.3282 2.00000 40 -19.3155 2.00000 41 -19.3135 2.00000 42 -19.3064 2.00000 43 -19.2585 2.00000 44 -19.2522 2.00000 45 -19.2417 2.00000 46 -19.2348 2.00000 47 -19.2028 2.00000 48 -19.1999 2.00000 49 -19.1558 2.00000 50 -19.1424 2.00000 51 -18.9011 2.00000 52 -18.8600 2.00000 53 -18.8404 2.00000 54 -18.8268 2.00000 55 -18.8153 2.00000 56 -18.7983 2.00000 57 -18.7799 2.00000 58 -18.7792 2.00000 59 -18.7349 2.00000 60 -18.7222 2.00000 61 -18.6820 2.00000 62 -18.6653 2.00000 63 -13.4755 2.00000 64 -13.4744 2.00000 65 -13.1251 2.00000 66 -13.1226 2.00000 67 -12.9059 2.00000 68 -12.9027 2.00000 69 -12.7649 2.00000 70 -12.7623 2.00000 71 -11.6335 2.00000 72 -11.6331 2.00000 73 -11.6124 2.00000 74 -11.6101 2.00000 75 -11.5754 2.00000 76 -11.5753 2.00000 77 -11.1701 2.00000 78 -11.1622 2.00000 79 -11.1495 2.00000 80 -11.1419 2.00000 81 -11.1283 2.00000 82 -11.1261 2.00000 83 -11.1195 2.00000 84 -11.1085 2.00000 85 -11.0996 2.00000 86 -11.0938 2.00000 87 -11.0772 2.00000 88 -11.0741 2.00000 89 -11.0510 2.00000 90 -11.0483 2.00000 91 -11.0478 2.00000 92 -11.0459 2.00000 93 -11.0365 2.00000 94 -11.0351 2.00000 95 -9.5922 2.00000 96 -9.4078 2.00000 97 -9.3545 2.00000 98 -9.1813 2.00000 99 -8.9801 2.00000 100 -8.7454 2.00000 101 -8.7412 2.00000 102 -8.6209 2.00000 103 -8.0633 2.00000 104 -7.9815 2.00000 105 -7.7881 2.00000 106 -7.7697 2.00000 107 -7.7588 2.00000 108 -7.7475 2.00000 109 -7.6820 2.00000 110 -7.6698 2.00000 111 -7.5651 2.00000 112 -7.5572 2.00000 113 -7.5066 2.00000 114 -7.5030 2.00000 115 -7.4874 2.00000 116 -7.4660 2.00000 117 -7.4223 2.00000 118 -7.4209 2.00000 119 -7.3890 2.00000 120 -7.2827 2.00000 121 -7.2740 2.00000 122 -7.2413 2.00000 123 -7.1592 2.00000 124 -7.1306 2.00000 125 -7.0684 2.00000 126 -7.0176 2.00000 127 -6.9909 2.00000 128 -6.8399 2.00000 129 -6.8390 2.00000 130 -6.7321 2.00000 131 -6.6973 2.00000 132 -6.6800 2.00000 133 -6.6697 2.00000 134 -6.6147 2.00000 135 -6.5693 2.00000 136 -6.5581 2.00000 137 -6.4172 2.00000 138 -6.3517 2.00000 139 -6.2711 2.00000 140 -6.2596 2.00000 141 -6.2378 2.00000 142 -6.1150 2.00000 143 -6.1139 2.00000 144 -6.1078 2.00000 145 -5.9000 2.00000 146 -5.8910 2.00000 147 -5.7149 2.00000 148 -5.6784 2.00000 149 -5.4375 2.00000 150 -5.3881 2.00000 151 -5.2360 2.00000 152 -5.2045 2.00000 153 -5.0202 2.00000 154 -4.9441 2.00000 155 -4.9408 2.00000 156 -4.8042 2.00000 157 -4.7944 2.00000 158 -4.7492 2.00000 159 -4.6519 2.00000 160 -4.6376 2.00000 161 -4.6104 2.00000 162 -4.5476 2.00000 163 -4.5130 2.00000 164 -4.4816 2.00000 165 -4.3519 2.00000 166 -4.3428 2.00000 167 -4.1546 2.00000 168 -4.1356 2.00000 169 -3.9078 2.00000 170 -3.8004 2.00000 171 -3.8002 2.00000 172 -3.7790 2.00000 173 -3.7039 2.00000 174 -3.6812 2.00000 175 -3.6142 2.00000 176 -3.5622 2.00000 177 -3.4951 2.00000 178 -3.4615 2.00000 179 -3.4603 2.00000 180 -3.3944 2.00000 181 -3.3363 2.00000 182 -3.2870 2.00000 183 -3.2723 2.00000 184 -3.2430 2.00000 185 -3.2335 2.00000 186 -3.2266 2.00000 187 -3.1843 2.00000 188 -3.1707 2.00000 189 -3.0974 2.00000 190 -3.0965 2.00000 191 -3.0943 2.00000 192 -3.0185 2.00000 193 -2.9460 2.00000 194 -2.9458 2.00000 195 -2.8800 2.00000 196 -2.8532 2.00000 197 -2.8378 2.00000 198 -2.8142 2.00000 199 -2.7729 2.00000 200 -2.7439 2.00000 201 -2.7321 2.00000 202 -2.7108 2.00000 203 -2.5583 2.00000 204 -2.5147 2.00000 205 -2.5135 2.00000 206 -2.4815 2.00000 207 -2.4792 2.00000 208 -2.4660 2.00000 209 -2.3744 2.00000 210 -2.3412 2.00000 211 -2.3275 2.00000 212 -2.3223 2.00000 213 -2.2779 2.00000 214 -2.2461 2.00000 215 -2.2407 2.00000 216 -2.1984 2.00000 217 -2.1587 2.00000 218 -2.1194 2.00000 219 -2.0023 2.00000 220 -1.9714 2.00000 221 -1.9430 2.00000 222 -1.9005 2.00000 223 -1.8247 2.00000 224 -1.8163 2.00000 225 -1.7965 2.00000 226 -1.7925 2.00000 227 -1.7614 2.00000 228 -1.6593 2.00000 229 -1.6506 2.00000 230 -1.6437 2.00000 231 -1.5939 2.00000 232 -1.5802 2.00000 233 -1.5543 2.00000 234 -1.5467 2.00000 235 -1.4352 2.00000 236 -1.4230 2.00000 237 -1.3919 2.00000 238 -1.3838 2.00000 239 -1.3606 2.00000 240 -1.3469 2.00000 241 -1.3243 2.00000 242 -1.3124 2.00000 243 -1.2977 2.00000 244 -1.2907 2.00000 245 -1.2492 2.00000 246 -1.2322 2.00000 247 -1.2180 2.00000 248 -1.1961 2.00000 249 -1.1663 2.00000 250 -1.1487 2.00000 251 -1.1081 2.00000 252 -1.0792 2.00000 253 -1.0748 2.00000 254 -1.0682 2.00000 255 -1.0355 2.00000 256 -0.9928 2.00000 257 -0.9816 2.00000 258 -0.9399 2.00000 259 -0.9341 2.00000 260 -0.9156 2.00000 261 -0.8980 2.00000 262 -0.8907 2.00000 263 -0.8866 2.00000 264 -0.8832 2.00000 265 -0.8518 2.00000 266 -0.8322 2.00000 267 -0.7817 2.00000 268 -0.7336 2.00000 269 -0.7068 2.00000 270 -0.6617 2.00000 271 -0.6490 2.00000 272 -0.6360 2.00000 273 -0.6201 2.00000 274 -0.6104 2.00000 275 -0.5773 2.00000 276 -0.5562 2.00000 277 -0.4684 2.00000 278 -0.4648 2.00000 279 -0.3743 2.00000 280 -0.3333 2.00000 281 4.6517 0.00000 282 5.7820 0.00000 283 5.9280 0.00000 284 6.3812 0.00000 285 6.3977 0.00000 286 6.5369 0.00000 287 6.5498 0.00000 288 6.6730 0.00000 289 6.8352 0.00000 290 6.8886 0.00000 291 7.0939 0.00000 292 7.1370 0.00000 293 7.1830 0.00000 294 7.2349 0.00000 295 7.2714 0.00000 296 7.3248 0.00000 297 7.3561 0.00000 298 7.3970 0.00000 299 7.6450 0.00000 300 7.6936 0.00000 301 7.7220 0.00000 302 7.7302 0.00000 303 7.7412 0.00000 304 7.7705 0.00000 305 7.7920 0.00000 306 7.8520 0.00000 307 7.8732 0.00000 308 7.9015 0.00000 309 7.9100 0.00000 310 7.9457 0.00000 311 7.9598 0.00000 312 7.9677 0.00000 313 7.9978 0.00000 314 8.0446 0.00000 315 8.1026 0.00000 316 8.1038 0.00000 317 8.1199 0.00000 318 8.1695 0.00000 319 8.1860 0.00000 320 8.1965 0.00000 321 8.2442 0.00000 322 8.2809 0.00000 323 8.3074 0.00000 324 8.4192 0.00000 325 8.4279 0.00000 326 8.4316 0.00000 327 8.4337 0.00000 328 8.4400 0.00000 329 8.5303 0.00000 330 8.5461 0.00000 331 8.6242 0.00000 332 8.6373 0.00000 333 8.6448 0.00000 334 8.6954 0.00000 335 8.7079 0.00000 336 8.7707 0.00000 337 8.8148 0.00000 338 8.8359 0.00000 339 8.9047 0.00000 340 8.9238 0.00000 341 8.9254 0.00000 342 8.9548 0.00000 343 8.9976 0.00000 344 9.0238 0.00000 345 9.0363 0.00000 346 9.1049 0.00000 347 9.1176 0.00000 348 9.1326 0.00000 349 9.1641 0.00000 350 9.1858 0.00000 351 9.2082 0.00000 352 9.2342 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1131 2.00000 2 -28.1131 2.00000 3 -27.6104 2.00000 4 -27.6104 2.00000 5 -27.5559 2.00000 6 -27.5559 2.00000 7 -27.5493 2.00000 8 -27.5493 2.00000 9 -23.5780 2.00000 10 -23.5696 2.00000 11 -23.5043 2.00000 12 -23.4991 2.00000 13 -23.0436 2.00000 14 -23.0375 2.00000 15 -22.9851 2.00000 16 -22.9820 2.00000 17 -19.9166 2.00000 18 -19.9078 2.00000 19 -19.8538 2.00000 20 -19.8448 2.00000 21 -19.7970 2.00000 22 -19.7962 2.00000 23 -19.7596 2.00000 24 -19.7265 2.00000 25 -19.6752 2.00000 26 -19.6726 2.00000 27 -19.6615 2.00000 28 -19.6320 2.00000 29 -19.6310 2.00000 30 -19.6205 2.00000 31 -19.5884 2.00000 32 -19.5824 2.00000 33 -19.5581 2.00000 34 -19.5558 2.00000 35 -19.5419 2.00000 36 -19.5038 2.00000 37 -19.3701 2.00000 38 -19.3536 2.00000 39 -19.3283 2.00000 40 -19.3146 2.00000 41 -19.3125 2.00000 42 -19.3078 2.00000 43 -19.2553 2.00000 44 -19.2501 2.00000 45 -19.2491 2.00000 46 -19.2351 2.00000 47 -19.2039 2.00000 48 -19.1959 2.00000 49 -19.1525 2.00000 50 -19.1464 2.00000 51 -18.9010 2.00000 52 -18.8605 2.00000 53 -18.8403 2.00000 54 -18.8273 2.00000 55 -18.8155 2.00000 56 -18.7974 2.00000 57 -18.7800 2.00000 58 -18.7785 2.00000 59 -18.7350 2.00000 60 -18.7222 2.00000 61 -18.6823 2.00000 62 -18.6652 2.00000 63 -13.4753 2.00000 64 -13.4747 2.00000 65 -13.1252 2.00000 66 -13.1223 2.00000 67 -12.9046 2.00000 68 -12.9041 2.00000 69 -12.7638 2.00000 70 -12.7632 2.00000 71 -11.6337 2.00000 72 -11.6332 2.00000 73 -11.6116 2.00000 74 -11.6108 2.00000 75 -11.5754 2.00000 76 -11.5753 2.00000 77 -11.1670 2.00000 78 -11.1668 2.00000 79 -11.1467 2.00000 80 -11.1463 2.00000 81 -11.1232 2.00000 82 -11.1224 2.00000 83 -11.1191 2.00000 84 -11.1180 2.00000 85 -11.0951 2.00000 86 -11.0948 2.00000 87 -11.0759 2.00000 88 -11.0759 2.00000 89 -11.0502 2.00000 90 -11.0500 2.00000 91 -11.0469 2.00000 92 -11.0469 2.00000 93 -11.0357 2.00000 94 -11.0357 2.00000 95 -9.5863 2.00000 96 -9.4172 2.00000 97 -9.3500 2.00000 98 -9.1937 2.00000 99 -8.9424 2.00000 100 -8.7910 2.00000 101 -8.7317 2.00000 102 -8.6133 2.00000 103 -8.0356 2.00000 104 -8.0111 2.00000 105 -7.7982 2.00000 106 -7.7793 2.00000 107 -7.7371 2.00000 108 -7.7228 2.00000 109 -7.6949 2.00000 110 -7.6354 2.00000 111 -7.6142 2.00000 112 -7.5461 2.00000 113 -7.5392 2.00000 114 -7.5265 2.00000 115 -7.4643 2.00000 116 -7.4353 2.00000 117 -7.4146 2.00000 118 -7.4064 2.00000 119 -7.3823 2.00000 120 -7.3213 2.00000 121 -7.2642 2.00000 122 -7.2138 2.00000 123 -7.1731 2.00000 124 -7.1459 2.00000 125 -7.0521 2.00000 126 -7.0186 2.00000 127 -6.9669 2.00000 128 -6.9666 2.00000 129 -6.7927 2.00000 130 -6.7268 2.00000 131 -6.6811 2.00000 132 -6.6717 2.00000 133 -6.6485 2.00000 134 -6.6108 2.00000 135 -6.5671 2.00000 136 -6.5550 2.00000 137 -6.4394 2.00000 138 -6.3439 2.00000 139 -6.2779 2.00000 140 -6.2522 2.00000 141 -6.2483 2.00000 142 -6.1186 2.00000 143 -6.1112 2.00000 144 -6.1070 2.00000 145 -5.9082 2.00000 146 -5.8836 2.00000 147 -5.7072 2.00000 148 -5.6848 2.00000 149 -5.4193 2.00000 150 -5.3995 2.00000 151 -5.2613 2.00000 152 -5.2028 2.00000 153 -4.9990 2.00000 154 -4.9773 2.00000 155 -4.8660 2.00000 156 -4.8241 2.00000 157 -4.7537 2.00000 158 -4.7258 2.00000 159 -4.7094 2.00000 160 -4.6514 2.00000 161 -4.6294 2.00000 162 -4.5452 2.00000 163 -4.4921 2.00000 164 -4.4883 2.00000 165 -4.3624 2.00000 166 -4.3503 2.00000 167 -4.1613 2.00000 168 -4.1315 2.00000 169 -3.9220 2.00000 170 -3.8105 2.00000 171 -3.7904 2.00000 172 -3.7646 2.00000 173 -3.6963 2.00000 174 -3.6866 2.00000 175 -3.6198 2.00000 176 -3.5835 2.00000 177 -3.4809 2.00000 178 -3.4760 2.00000 179 -3.4571 2.00000 180 -3.4102 2.00000 181 -3.3314 2.00000 182 -3.2915 2.00000 183 -3.2655 2.00000 184 -3.2479 2.00000 185 -3.1996 2.00000 186 -3.1982 2.00000 187 -3.1750 2.00000 188 -3.1484 2.00000 189 -3.1428 2.00000 190 -3.1013 2.00000 191 -3.0780 2.00000 192 -3.0124 2.00000 193 -2.9587 2.00000 194 -2.9399 2.00000 195 -2.9265 2.00000 196 -2.8567 2.00000 197 -2.8363 2.00000 198 -2.7846 2.00000 199 -2.7550 2.00000 200 -2.7500 2.00000 201 -2.7430 2.00000 202 -2.6943 2.00000 203 -2.5277 2.00000 204 -2.5174 2.00000 205 -2.5113 2.00000 206 -2.4986 2.00000 207 -2.4774 2.00000 208 -2.4738 2.00000 209 -2.3862 2.00000 210 -2.3447 2.00000 211 -2.3221 2.00000 212 -2.3161 2.00000 213 -2.2729 2.00000 214 -2.2460 2.00000 215 -2.2408 2.00000 216 -2.2037 2.00000 217 -2.1511 2.00000 218 -2.1290 2.00000 219 -1.9913 2.00000 220 -1.9727 2.00000 221 -1.9490 2.00000 222 -1.9458 2.00000 223 -1.8395 2.00000 224 -1.8210 2.00000 225 -1.7862 2.00000 226 -1.7709 2.00000 227 -1.7148 2.00000 228 -1.6835 2.00000 229 -1.6553 2.00000 230 -1.6536 2.00000 231 -1.5811 2.00000 232 -1.5749 2.00000 233 -1.5703 2.00000 234 -1.5143 2.00000 235 -1.4712 2.00000 236 -1.4061 2.00000 237 -1.3914 2.00000 238 -1.3833 2.00000 239 -1.3542 2.00000 240 -1.3481 2.00000 241 -1.3407 2.00000 242 -1.3212 2.00000 243 -1.2870 2.00000 244 -1.2684 2.00000 245 -1.2558 2.00000 246 -1.2522 2.00000 247 -1.1962 2.00000 248 -1.1928 2.00000 249 -1.1800 2.00000 250 -1.1273 2.00000 251 -1.1048 2.00000 252 -1.1039 2.00000 253 -1.0852 2.00000 254 -1.0628 2.00000 255 -1.0487 2.00000 256 -0.9884 2.00000 257 -0.9724 2.00000 258 -0.9420 2.00000 259 -0.9381 2.00000 260 -0.9206 2.00000 261 -0.9126 2.00000 262 -0.9006 2.00000 263 -0.8898 2.00000 264 -0.8853 2.00000 265 -0.8126 2.00000 266 -0.8111 2.00000 267 -0.7874 2.00000 268 -0.7261 2.00000 269 -0.6967 2.00000 270 -0.6611 2.00000 271 -0.6562 2.00000 272 -0.6392 2.00000 273 -0.6303 2.00000 274 -0.6194 2.00000 275 -0.5720 2.00000 276 -0.5673 2.00000 277 -0.5141 2.00000 278 -0.3902 2.00000 279 -0.3858 2.00000 280 -0.3592 2.00000 281 5.0314 0.00000 282 5.1348 0.00000 283 6.1007 0.00000 284 6.1423 0.00000 285 6.5097 0.00000 286 6.5370 0.00000 287 6.5470 0.00000 288 6.7509 0.00000 289 6.9322 0.00000 290 7.0726 0.00000 291 7.0782 0.00000 292 7.1272 0.00000 293 7.2443 0.00000 294 7.2650 0.00000 295 7.3039 0.00000 296 7.3654 0.00000 297 7.3922 0.00000 298 7.5399 0.00000 299 7.5408 0.00000 300 7.5998 0.00000 301 7.6376 0.00000 302 7.6751 0.00000 303 7.7407 0.00000 304 7.7522 0.00000 305 7.7989 0.00000 306 7.8024 0.00000 307 7.8431 0.00000 308 7.8846 0.00000 309 7.8993 0.00000 310 7.9155 0.00000 311 7.9529 0.00000 312 7.9593 0.00000 313 8.0251 0.00000 314 8.0301 0.00000 315 8.0604 0.00000 316 8.0809 0.00000 317 8.1594 0.00000 318 8.1873 0.00000 319 8.2107 0.00000 320 8.2518 0.00000 321 8.2648 0.00000 322 8.2899 0.00000 323 8.3402 0.00000 324 8.3457 0.00000 325 8.3744 0.00000 326 8.4026 0.00000 327 8.4158 0.00000 328 8.4391 0.00000 329 8.5038 0.00000 330 8.5344 0.00000 331 8.5792 0.00000 332 8.5818 0.00000 333 8.6477 0.00000 334 8.7311 0.00000 335 8.7383 0.00000 336 8.8217 0.00000 337 8.8277 0.00000 338 8.8430 0.00000 339 8.8569 0.00000 340 8.9336 0.00000 341 8.9575 0.00000 342 8.9592 0.00000 343 8.9829 0.00000 344 8.9934 0.00000 345 9.0369 0.00000 346 9.0680 0.00000 347 9.1404 0.00000 348 9.1657 0.00000 349 9.1988 0.00000 350 9.2237 0.00000 351 9.2297 0.00000 352 9.2469 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1131 2.00000 2 -28.1131 2.00000 3 -27.6105 2.00000 4 -27.6103 2.00000 5 -27.5560 2.00000 6 -27.5558 2.00000 7 -27.5493 2.00000 8 -27.5493 2.00000 9 -23.5772 2.00000 10 -23.5704 2.00000 11 -23.5052 2.00000 12 -23.4983 2.00000 13 -23.0442 2.00000 14 -23.0369 2.00000 15 -22.9846 2.00000 16 -22.9826 2.00000 17 -19.9241 2.00000 18 -19.8978 2.00000 19 -19.8548 2.00000 20 -19.8447 2.00000 21 -19.7987 2.00000 22 -19.7959 2.00000 23 -19.7562 2.00000 24 -19.7317 2.00000 25 -19.6799 2.00000 26 -19.6630 2.00000 27 -19.6627 2.00000 28 -19.6321 2.00000 29 -19.6312 2.00000 30 -19.6273 2.00000 31 -19.5863 2.00000 32 -19.5826 2.00000 33 -19.5564 2.00000 34 -19.5550 2.00000 35 -19.5440 2.00000 36 -19.5028 2.00000 37 -19.3673 2.00000 38 -19.3548 2.00000 39 -19.3294 2.00000 40 -19.3179 2.00000 41 -19.3124 2.00000 42 -19.3043 2.00000 43 -19.2537 2.00000 44 -19.2532 2.00000 45 -19.2434 2.00000 46 -19.2416 2.00000 47 -19.2073 2.00000 48 -19.1892 2.00000 49 -19.1509 2.00000 50 -19.1498 2.00000 51 -18.9007 2.00000 52 -18.8612 2.00000 53 -18.8399 2.00000 54 -18.8283 2.00000 55 -18.8156 2.00000 56 -18.7967 2.00000 57 -18.7805 2.00000 58 -18.7778 2.00000 59 -18.7351 2.00000 60 -18.7223 2.00000 61 -18.6826 2.00000 62 -18.6651 2.00000 63 -13.4761 2.00000 64 -13.4739 2.00000 65 -13.1254 2.00000 66 -13.1220 2.00000 67 -12.9054 2.00000 68 -12.9032 2.00000 69 -12.7652 2.00000 70 -12.7617 2.00000 71 -11.6344 2.00000 72 -11.6329 2.00000 73 -11.6115 2.00000 74 -11.6109 2.00000 75 -11.5755 2.00000 76 -11.5752 2.00000 77 -11.1698 2.00000 78 -11.1625 2.00000 79 -11.1498 2.00000 80 -11.1412 2.00000 81 -11.1277 2.00000 82 -11.1272 2.00000 83 -11.1190 2.00000 84 -11.1098 2.00000 85 -11.1005 2.00000 86 -11.0934 2.00000 87 -11.0773 2.00000 88 -11.0739 2.00000 89 -11.0517 2.00000 90 -11.0493 2.00000 91 -11.0472 2.00000 92 -11.0453 2.00000 93 -11.0364 2.00000 94 -11.0352 2.00000 95 -9.5863 2.00000 96 -9.4101 2.00000 97 -9.3524 2.00000 98 -9.1890 2.00000 99 -8.9489 2.00000 100 -8.7849 2.00000 101 -8.7827 2.00000 102 -8.5657 2.00000 103 -8.0512 2.00000 104 -7.9733 2.00000 105 -7.8100 2.00000 106 -7.8073 2.00000 107 -7.7272 2.00000 108 -7.7120 2.00000 109 -7.7046 2.00000 110 -7.6690 2.00000 111 -7.6061 2.00000 112 -7.5380 2.00000 113 -7.5058 2.00000 114 -7.4886 2.00000 115 -7.4749 2.00000 116 -7.4697 2.00000 117 -7.4243 2.00000 118 -7.3894 2.00000 119 -7.3645 2.00000 120 -7.3368 2.00000 121 -7.2677 2.00000 122 -7.2340 2.00000 123 -7.1946 2.00000 124 -7.1360 2.00000 125 -7.0675 2.00000 126 -7.0108 2.00000 127 -6.9452 2.00000 128 -6.9118 2.00000 129 -6.8704 2.00000 130 -6.7350 2.00000 131 -6.6708 2.00000 132 -6.6670 2.00000 133 -6.6487 2.00000 134 -6.5882 2.00000 135 -6.5759 2.00000 136 -6.5461 2.00000 137 -6.4204 2.00000 138 -6.3713 2.00000 139 -6.2739 2.00000 140 -6.2522 2.00000 141 -6.2447 2.00000 142 -6.1198 2.00000 143 -6.1156 2.00000 144 -6.1027 2.00000 145 -5.9183 2.00000 146 -5.8757 2.00000 147 -5.6987 2.00000 148 -5.6877 2.00000 149 -5.4531 2.00000 150 -5.3552 2.00000 151 -5.2834 2.00000 152 -5.2015 2.00000 153 -5.0277 2.00000 154 -4.9485 2.00000 155 -4.8752 2.00000 156 -4.7884 2.00000 157 -4.7193 2.00000 158 -4.7151 2.00000 159 -4.6964 2.00000 160 -4.6949 2.00000 161 -4.6432 2.00000 162 -4.5669 2.00000 163 -4.5413 2.00000 164 -4.4320 2.00000 165 -4.3684 2.00000 166 -4.3580 2.00000 167 -4.1652 2.00000 168 -4.1272 2.00000 169 -3.9384 2.00000 170 -3.7922 2.00000 171 -3.7810 2.00000 172 -3.7779 2.00000 173 -3.7165 2.00000 174 -3.6888 2.00000 175 -3.5910 2.00000 176 -3.5726 2.00000 177 -3.4913 2.00000 178 -3.4850 2.00000 179 -3.4329 2.00000 180 -3.4195 2.00000 181 -3.3464 2.00000 182 -3.2993 2.00000 183 -3.2511 2.00000 184 -3.2480 2.00000 185 -3.2180 2.00000 186 -3.1862 2.00000 187 -3.1841 2.00000 188 -3.1612 2.00000 189 -3.1102 2.00000 190 -3.1064 2.00000 191 -3.0655 2.00000 192 -3.0573 2.00000 193 -2.9615 2.00000 194 -2.9241 2.00000 195 -2.8835 2.00000 196 -2.8480 2.00000 197 -2.8157 2.00000 198 -2.7859 2.00000 199 -2.7807 2.00000 200 -2.7711 2.00000 201 -2.7230 2.00000 202 -2.6939 2.00000 203 -2.5564 2.00000 204 -2.5233 2.00000 205 -2.5030 2.00000 206 -2.4866 2.00000 207 -2.4827 2.00000 208 -2.4462 2.00000 209 -2.3962 2.00000 210 -2.3544 2.00000 211 -2.3442 2.00000 212 -2.2879 2.00000 213 -2.2507 2.00000 214 -2.2506 2.00000 215 -2.2423 2.00000 216 -2.2138 2.00000 217 -2.1441 2.00000 218 -2.1435 2.00000 219 -2.0044 2.00000 220 -1.9833 2.00000 221 -1.9356 2.00000 222 -1.8708 2.00000 223 -1.8451 2.00000 224 -1.8341 2.00000 225 -1.8309 2.00000 226 -1.7916 2.00000 227 -1.7311 2.00000 228 -1.6811 2.00000 229 -1.6544 2.00000 230 -1.6283 2.00000 231 -1.5915 2.00000 232 -1.5821 2.00000 233 -1.5703 2.00000 234 -1.5011 2.00000 235 -1.4426 2.00000 236 -1.4419 2.00000 237 -1.3935 2.00000 238 -1.3836 2.00000 239 -1.3649 2.00000 240 -1.3439 2.00000 241 -1.3386 2.00000 242 -1.3256 2.00000 243 -1.3190 2.00000 244 -1.2670 2.00000 245 -1.2555 2.00000 246 -1.2291 2.00000 247 -1.2156 2.00000 248 -1.1878 2.00000 249 -1.1620 2.00000 250 -1.1461 2.00000 251 -1.1076 2.00000 252 -1.0735 2.00000 253 -1.0638 2.00000 254 -1.0492 2.00000 255 -1.0254 2.00000 256 -0.9960 2.00000 257 -0.9809 2.00000 258 -0.9660 2.00000 259 -0.9628 2.00000 260 -0.9326 2.00000 261 -0.9192 2.00000 262 -0.8982 2.00000 263 -0.8869 2.00000 264 -0.8628 2.00000 265 -0.8201 2.00000 266 -0.7923 2.00000 267 -0.7825 2.00000 268 -0.7283 2.00000 269 -0.6887 2.00000 270 -0.6876 2.00000 271 -0.6542 2.00000 272 -0.6371 2.00000 273 -0.6323 2.00000 274 -0.6155 2.00000 275 -0.5758 2.00000 276 -0.5635 2.00000 277 -0.5001 2.00000 278 -0.4422 2.00000 279 -0.3813 2.00000 280 -0.3254 2.00000 281 5.2430 0.00000 282 5.3545 0.00000 283 5.3879 0.00000 284 6.0227 0.00000 285 6.4763 0.00000 286 6.6220 0.00000 287 6.8263 0.00000 288 6.8305 0.00000 289 7.0084 0.00000 290 7.0971 0.00000 291 7.1215 0.00000 292 7.1488 0.00000 293 7.1722 0.00000 294 7.3532 0.00000 295 7.3543 0.00000 296 7.3705 0.00000 297 7.3913 0.00000 298 7.4518 0.00000 299 7.5770 0.00000 300 7.5812 0.00000 301 7.6383 0.00000 302 7.6769 0.00000 303 7.7013 0.00000 304 7.7160 0.00000 305 7.7785 0.00000 306 7.8072 0.00000 307 7.8390 0.00000 308 7.8511 0.00000 309 7.8866 0.00000 310 7.8922 0.00000 311 7.9441 0.00000 312 7.9586 0.00000 313 8.0288 0.00000 314 8.0306 0.00000 315 8.1090 0.00000 316 8.1113 0.00000 317 8.1648 0.00000 318 8.1820 0.00000 319 8.2031 0.00000 320 8.2122 0.00000 321 8.2302 0.00000 322 8.2615 0.00000 323 8.3750 0.00000 324 8.3944 0.00000 325 8.3969 0.00000 326 8.4252 0.00000 327 8.4614 0.00000 328 8.4935 0.00000 329 8.5070 0.00000 330 8.5339 0.00000 331 8.5671 0.00000 332 8.6211 0.00000 333 8.6968 0.00000 334 8.7418 0.00000 335 8.7553 0.00000 336 8.7590 0.00000 337 8.7824 0.00000 338 8.8087 0.00000 339 8.8100 0.00000 340 8.8336 0.00000 341 8.8443 0.00000 342 8.9146 0.00000 343 8.9412 0.00000 344 9.0092 0.00000 345 9.0427 0.00000 346 9.0523 0.00000 347 9.0580 0.00000 348 9.1047 0.00000 349 9.1326 0.00000 350 9.1947 0.00000 351 9.2995 0.00000 352 9.3002 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1131 2.00000 2 -28.1131 2.00000 3 -27.6105 2.00000 4 -27.6103 2.00000 5 -27.5559 2.00000 6 -27.5558 2.00000 7 -27.5493 2.00000 8 -27.5493 2.00000 9 -23.5785 2.00000 10 -23.5686 2.00000 11 -23.5034 2.00000 12 -23.4998 2.00000 13 -23.0431 2.00000 14 -23.0382 2.00000 15 -22.9858 2.00000 16 -22.9814 2.00000 17 -19.9269 2.00000 18 -19.9054 2.00000 19 -19.8536 2.00000 20 -19.8486 2.00000 21 -19.7961 2.00000 22 -19.7948 2.00000 23 -19.7619 2.00000 24 -19.7106 2.00000 25 -19.6812 2.00000 26 -19.6733 2.00000 27 -19.6432 2.00000 28 -19.6401 2.00000 29 -19.6329 2.00000 30 -19.6247 2.00000 31 -19.5846 2.00000 32 -19.5799 2.00000 33 -19.5656 2.00000 34 -19.5551 2.00000 35 -19.5494 2.00000 36 -19.4914 2.00000 37 -19.3691 2.00000 38 -19.3522 2.00000 39 -19.3282 2.00000 40 -19.3145 2.00000 41 -19.3120 2.00000 42 -19.3075 2.00000 43 -19.2592 2.00000 44 -19.2521 2.00000 45 -19.2450 2.00000 46 -19.2214 2.00000 47 -19.2009 2.00000 48 -19.1959 2.00000 49 -19.1659 2.00000 50 -19.1489 2.00000 51 -18.9011 2.00000 52 -18.8607 2.00000 53 -18.8419 2.00000 54 -18.8292 2.00000 55 -18.8158 2.00000 56 -18.7981 2.00000 57 -18.7819 2.00000 58 -18.7795 2.00000 59 -18.7344 2.00000 60 -18.7217 2.00000 61 -18.6818 2.00000 62 -18.6650 2.00000 63 -13.4802 2.00000 64 -13.4800 2.00000 65 -13.1165 2.00000 66 -13.1131 2.00000 67 -12.9073 2.00000 68 -12.9039 2.00000 69 -12.7654 2.00000 70 -12.7611 2.00000 71 -11.6342 2.00000 72 -11.6338 2.00000 73 -11.6124 2.00000 74 -11.6106 2.00000 75 -11.5767 2.00000 76 -11.5761 2.00000 77 -11.1712 2.00000 78 -11.1632 2.00000 79 -11.1500 2.00000 80 -11.1422 2.00000 81 -11.1281 2.00000 82 -11.1257 2.00000 83 -11.1199 2.00000 84 -11.1096 2.00000 85 -11.0999 2.00000 86 -11.0937 2.00000 87 -11.0772 2.00000 88 -11.0746 2.00000 89 -11.0500 2.00000 90 -11.0496 2.00000 91 -11.0481 2.00000 92 -11.0459 2.00000 93 -11.0368 2.00000 94 -11.0356 2.00000 95 -9.5669 2.00000 96 -9.3738 2.00000 97 -9.3288 2.00000 98 -9.1501 2.00000 99 -9.0040 2.00000 100 -8.8048 2.00000 101 -8.7969 2.00000 102 -8.6535 2.00000 103 -8.0250 2.00000 104 -7.9808 2.00000 105 -7.8226 2.00000 106 -7.7680 2.00000 107 -7.7574 2.00000 108 -7.7504 2.00000 109 -7.6999 2.00000 110 -7.6874 2.00000 111 -7.5730 2.00000 112 -7.5508 2.00000 113 -7.5260 2.00000 114 -7.5188 2.00000 115 -7.4698 2.00000 116 -7.4469 2.00000 117 -7.4292 2.00000 118 -7.3868 2.00000 119 -7.3487 2.00000 120 -7.3082 2.00000 121 -7.2899 2.00000 122 -7.2621 2.00000 123 -7.1357 2.00000 124 -7.1309 2.00000 125 -7.0540 2.00000 126 -6.9671 2.00000 127 -6.9609 2.00000 128 -6.9508 2.00000 129 -6.7797 2.00000 130 -6.7481 2.00000 131 -6.6828 2.00000 132 -6.6590 2.00000 133 -6.6467 2.00000 134 -6.6023 2.00000 135 -6.5948 2.00000 136 -6.5061 2.00000 137 -6.4539 2.00000 138 -6.3310 2.00000 139 -6.2745 2.00000 140 -6.2600 2.00000 141 -6.2375 2.00000 142 -6.1640 2.00000 143 -6.1441 2.00000 144 -6.0752 2.00000 145 -5.9066 2.00000 146 -5.8889 2.00000 147 -5.7235 2.00000 148 -5.6674 2.00000 149 -5.4352 2.00000 150 -5.3679 2.00000 151 -5.2032 2.00000 152 -5.1942 2.00000 153 -5.0481 2.00000 154 -4.9632 2.00000 155 -4.9315 2.00000 156 -4.7949 2.00000 157 -4.7705 2.00000 158 -4.7682 2.00000 159 -4.6693 2.00000 160 -4.6537 2.00000 161 -4.6067 2.00000 162 -4.5819 2.00000 163 -4.5232 2.00000 164 -4.4302 2.00000 165 -4.3321 2.00000 166 -4.2900 2.00000 167 -4.2369 2.00000 168 -4.2050 2.00000 169 -3.8914 2.00000 170 -3.8714 2.00000 171 -3.8161 2.00000 172 -3.7741 2.00000 173 -3.6786 2.00000 174 -3.6727 2.00000 175 -3.6049 2.00000 176 -3.5573 2.00000 177 -3.4164 2.00000 178 -3.3756 2.00000 179 -3.3399 2.00000 180 -3.3257 2.00000 181 -3.2880 2.00000 182 -3.2754 2.00000 183 -3.2611 2.00000 184 -3.2325 2.00000 185 -3.2090 2.00000 186 -3.1953 2.00000 187 -3.1754 2.00000 188 -3.1731 2.00000 189 -3.1540 2.00000 190 -3.1399 2.00000 191 -3.0634 2.00000 192 -3.0582 2.00000 193 -3.0236 2.00000 194 -3.0164 2.00000 195 -2.8895 2.00000 196 -2.8565 2.00000 197 -2.8511 2.00000 198 -2.8391 2.00000 199 -2.8219 2.00000 200 -2.7667 2.00000 201 -2.7202 2.00000 202 -2.6846 2.00000 203 -2.5727 2.00000 204 -2.5683 2.00000 205 -2.5675 2.00000 206 -2.5554 2.00000 207 -2.4833 2.00000 208 -2.4828 2.00000 209 -2.3657 2.00000 210 -2.3409 2.00000 211 -2.2802 2.00000 212 -2.2756 2.00000 213 -2.2750 2.00000 214 -2.2425 2.00000 215 -2.2225 2.00000 216 -2.2149 2.00000 217 -2.1839 2.00000 218 -2.0962 2.00000 219 -1.9964 2.00000 220 -1.9549 2.00000 221 -1.8734 2.00000 222 -1.8699 2.00000 223 -1.8220 2.00000 224 -1.7989 2.00000 225 -1.7979 2.00000 226 -1.7574 2.00000 227 -1.7529 2.00000 228 -1.6904 2.00000 229 -1.6334 2.00000 230 -1.6158 2.00000 231 -1.5929 2.00000 232 -1.5787 2.00000 233 -1.5632 2.00000 234 -1.5345 2.00000 235 -1.4531 2.00000 236 -1.4516 2.00000 237 -1.4294 2.00000 238 -1.3733 2.00000 239 -1.3702 2.00000 240 -1.3358 2.00000 241 -1.3178 2.00000 242 -1.3082 2.00000 243 -1.2790 2.00000 244 -1.2775 2.00000 245 -1.2698 2.00000 246 -1.2324 2.00000 247 -1.2276 2.00000 248 -1.2050 2.00000 249 -1.1471 2.00000 250 -1.1287 2.00000 251 -1.0999 2.00000 252 -1.0775 2.00000 253 -1.0673 2.00000 254 -1.0627 2.00000 255 -1.0431 2.00000 256 -1.0079 2.00000 257 -0.9975 2.00000 258 -0.9817 2.00000 259 -0.9773 2.00000 260 -0.9724 2.00000 261 -0.9025 2.00000 262 -0.8972 2.00000 263 -0.8962 2.00000 264 -0.8945 2.00000 265 -0.8310 2.00000 266 -0.8302 2.00000 267 -0.7882 2.00000 268 -0.7349 2.00000 269 -0.7245 2.00000 270 -0.6666 2.00000 271 -0.6639 2.00000 272 -0.6419 2.00000 273 -0.6224 2.00000 274 -0.6092 2.00000 275 -0.5790 2.00000 276 -0.5553 2.00000 277 -0.4691 2.00000 278 -0.4620 2.00000 279 -0.3772 2.00000 280 -0.3289 2.00000 281 5.1986 0.00000 282 5.4504 0.00000 283 6.1945 0.00000 284 6.2304 0.00000 285 6.3131 0.00000 286 6.3342 0.00000 287 6.6799 0.00000 288 6.6937 0.00000 289 6.8090 0.00000 290 6.8270 0.00000 291 7.0321 0.00000 292 7.0879 0.00000 293 7.1607 0.00000 294 7.1877 0.00000 295 7.1884 0.00000 296 7.2811 0.00000 297 7.2946 0.00000 298 7.3976 0.00000 299 7.5230 0.00000 300 7.6015 0.00000 301 7.6248 0.00000 302 7.6443 0.00000 303 7.6823 0.00000 304 7.7321 0.00000 305 7.7743 0.00000 306 7.8704 0.00000 307 7.8938 0.00000 308 7.9217 0.00000 309 7.9314 0.00000 310 7.9772 0.00000 311 8.0007 0.00000 312 8.0550 0.00000 313 8.0563 0.00000 314 8.0847 0.00000 315 8.1036 0.00000 316 8.1106 0.00000 317 8.1850 0.00000 318 8.1852 0.00000 319 8.2358 0.00000 320 8.2579 0.00000 321 8.2626 0.00000 322 8.2892 0.00000 323 8.3177 0.00000 324 8.3569 0.00000 325 8.4613 0.00000 326 8.4768 0.00000 327 8.5397 0.00000 328 8.5605 0.00000 329 8.5671 0.00000 330 8.5980 0.00000 331 8.6414 0.00000 332 8.6858 0.00000 333 8.7173 0.00000 334 8.7325 0.00000 335 8.7421 0.00000 336 8.7449 0.00000 337 8.8355 0.00000 338 8.8833 0.00000 339 8.9174 0.00000 340 8.9449 0.00000 341 8.9795 0.00000 342 8.9987 0.00000 343 8.9995 0.00000 344 9.0200 0.00000 345 9.0239 0.00000 346 9.1172 0.00000 347 9.1359 0.00000 348 9.1625 0.00000 349 9.1653 0.00000 350 9.1876 0.00000 351 9.2158 0.00000 352 9.2718 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1131 2.00000 2 -28.1131 2.00000 3 -27.6104 2.00000 4 -27.6104 2.00000 5 -27.5559 2.00000 6 -27.5559 2.00000 7 -27.5493 2.00000 8 -27.5493 2.00000 9 -23.5778 2.00000 10 -23.5694 2.00000 11 -23.5043 2.00000 12 -23.4990 2.00000 13 -23.0437 2.00000 14 -23.0377 2.00000 15 -22.9853 2.00000 16 -22.9821 2.00000 17 -19.9216 2.00000 18 -19.9120 2.00000 19 -19.8514 2.00000 20 -19.8483 2.00000 21 -19.7975 2.00000 22 -19.7972 2.00000 23 -19.7560 2.00000 24 -19.7213 2.00000 25 -19.6777 2.00000 26 -19.6685 2.00000 27 -19.6420 2.00000 28 -19.6387 2.00000 29 -19.6308 2.00000 30 -19.6289 2.00000 31 -19.5943 2.00000 32 -19.5791 2.00000 33 -19.5591 2.00000 34 -19.5549 2.00000 35 -19.5514 2.00000 36 -19.4913 2.00000 37 -19.3678 2.00000 38 -19.3532 2.00000 39 -19.3283 2.00000 40 -19.3132 2.00000 41 -19.3127 2.00000 42 -19.3076 2.00000 43 -19.2552 2.00000 44 -19.2515 2.00000 45 -19.2498 2.00000 46 -19.2256 2.00000 47 -19.2036 2.00000 48 -19.1895 2.00000 49 -19.1623 2.00000 50 -19.1528 2.00000 51 -18.9016 2.00000 52 -18.8607 2.00000 53 -18.8419 2.00000 54 -18.8297 2.00000 55 -18.8161 2.00000 56 -18.7974 2.00000 57 -18.7813 2.00000 58 -18.7797 2.00000 59 -18.7347 2.00000 60 -18.7218 2.00000 61 -18.6821 2.00000 62 -18.6650 2.00000 63 -13.4807 2.00000 64 -13.4795 2.00000 65 -13.1165 2.00000 66 -13.1130 2.00000 67 -12.9059 2.00000 68 -12.9054 2.00000 69 -12.7632 2.00000 70 -12.7631 2.00000 71 -11.6344 2.00000 72 -11.6340 2.00000 73 -11.6119 2.00000 74 -11.6111 2.00000 75 -11.5765 2.00000 76 -11.5763 2.00000 77 -11.1680 2.00000 78 -11.1678 2.00000 79 -11.1467 2.00000 80 -11.1463 2.00000 81 -11.1234 2.00000 82 -11.1226 2.00000 83 -11.1198 2.00000 84 -11.1187 2.00000 85 -11.0952 2.00000 86 -11.0950 2.00000 87 -11.0763 2.00000 88 -11.0761 2.00000 89 -11.0494 2.00000 90 -11.0492 2.00000 91 -11.0478 2.00000 92 -11.0478 2.00000 93 -11.0361 2.00000 94 -11.0359 2.00000 95 -9.5661 2.00000 96 -9.3745 2.00000 97 -9.3296 2.00000 98 -9.1507 2.00000 99 -8.9950 2.00000 100 -8.8148 2.00000 101 -8.7980 2.00000 102 -8.6503 2.00000 103 -8.0057 2.00000 104 -7.9959 2.00000 105 -7.8168 2.00000 106 -7.7843 2.00000 107 -7.7612 2.00000 108 -7.7312 2.00000 109 -7.6911 2.00000 110 -7.6455 2.00000 111 -7.6372 2.00000 112 -7.5770 2.00000 113 -7.5269 2.00000 114 -7.5212 2.00000 115 -7.4623 2.00000 116 -7.4241 2.00000 117 -7.4197 2.00000 118 -7.3965 2.00000 119 -7.3470 2.00000 120 -7.3257 2.00000 121 -7.2746 2.00000 122 -7.2493 2.00000 123 -7.1438 2.00000 124 -7.1265 2.00000 125 -7.0744 2.00000 126 -6.9525 2.00000 127 -6.9418 2.00000 128 -6.9323 2.00000 129 -6.8242 2.00000 130 -6.7515 2.00000 131 -6.7066 2.00000 132 -6.6716 2.00000 133 -6.6405 2.00000 134 -6.5848 2.00000 135 -6.5804 2.00000 136 -6.5148 2.00000 137 -6.4343 2.00000 138 -6.3038 2.00000 139 -6.2994 2.00000 140 -6.2553 2.00000 141 -6.2429 2.00000 142 -6.1601 2.00000 143 -6.1558 2.00000 144 -6.0748 2.00000 145 -5.9066 2.00000 146 -5.8893 2.00000 147 -5.7044 2.00000 148 -5.6877 2.00000 149 -5.4049 2.00000 150 -5.3779 2.00000 151 -5.2268 2.00000 152 -5.2018 2.00000 153 -5.0211 2.00000 154 -5.0110 2.00000 155 -4.8616 2.00000 156 -4.8236 2.00000 157 -4.7609 2.00000 158 -4.7199 2.00000 159 -4.7166 2.00000 160 -4.6699 2.00000 161 -4.6040 2.00000 162 -4.5776 2.00000 163 -4.4911 2.00000 164 -4.4773 2.00000 165 -4.3317 2.00000 166 -4.2956 2.00000 167 -4.2453 2.00000 168 -4.1980 2.00000 169 -3.9010 2.00000 170 -3.8682 2.00000 171 -3.8200 2.00000 172 -3.7655 2.00000 173 -3.6764 2.00000 174 -3.6717 2.00000 175 -3.5970 2.00000 176 -3.5487 2.00000 177 -3.4051 2.00000 178 -3.4008 2.00000 179 -3.3352 2.00000 180 -3.3320 2.00000 181 -3.3077 2.00000 182 -3.2799 2.00000 183 -3.2580 2.00000 184 -3.2327 2.00000 185 -3.2309 2.00000 186 -3.1830 2.00000 187 -3.1708 2.00000 188 -3.1519 2.00000 189 -3.1262 2.00000 190 -3.1257 2.00000 191 -3.0835 2.00000 192 -3.0378 2.00000 193 -3.0321 2.00000 194 -3.0169 2.00000 195 -2.8893 2.00000 196 -2.8492 2.00000 197 -2.8290 2.00000 198 -2.8280 2.00000 199 -2.7997 2.00000 200 -2.7889 2.00000 201 -2.7299 2.00000 202 -2.7220 2.00000 203 -2.5792 2.00000 204 -2.5758 2.00000 205 -2.5637 2.00000 206 -2.5575 2.00000 207 -2.4825 2.00000 208 -2.4800 2.00000 209 -2.3420 2.00000 210 -2.3096 2.00000 211 -2.3020 2.00000 212 -2.2943 2.00000 213 -2.2640 2.00000 214 -2.2344 2.00000 215 -2.2307 2.00000 216 -2.2295 2.00000 217 -2.1800 2.00000 218 -2.1141 2.00000 219 -2.0044 2.00000 220 -1.9538 2.00000 221 -1.8810 2.00000 222 -1.8517 2.00000 223 -1.8374 2.00000 224 -1.8113 2.00000 225 -1.7903 2.00000 226 -1.7585 2.00000 227 -1.7398 2.00000 228 -1.7089 2.00000 229 -1.6353 2.00000 230 -1.6277 2.00000 231 -1.5899 2.00000 232 -1.5763 2.00000 233 -1.5347 2.00000 234 -1.5246 2.00000 235 -1.4683 2.00000 236 -1.4404 2.00000 237 -1.4237 2.00000 238 -1.3840 2.00000 239 -1.3603 2.00000 240 -1.3406 2.00000 241 -1.3352 2.00000 242 -1.2933 2.00000 243 -1.2770 2.00000 244 -1.2741 2.00000 245 -1.2680 2.00000 246 -1.2427 2.00000 247 -1.2158 2.00000 248 -1.1906 2.00000 249 -1.1891 2.00000 250 -1.1145 2.00000 251 -1.1066 2.00000 252 -1.1004 2.00000 253 -1.0540 2.00000 254 -1.0514 2.00000 255 -1.0455 2.00000 256 -1.0196 2.00000 257 -1.0015 2.00000 258 -0.9698 2.00000 259 -0.9652 2.00000 260 -0.9491 2.00000 261 -0.9205 2.00000 262 -0.9123 2.00000 263 -0.8989 2.00000 264 -0.8927 2.00000 265 -0.8150 2.00000 266 -0.8107 2.00000 267 -0.7860 2.00000 268 -0.7303 2.00000 269 -0.7200 2.00000 270 -0.6666 2.00000 271 -0.6654 2.00000 272 -0.6419 2.00000 273 -0.6335 2.00000 274 -0.6219 2.00000 275 -0.5731 2.00000 276 -0.5666 2.00000 277 -0.5186 2.00000 278 -0.3882 2.00000 279 -0.3819 2.00000 280 -0.3581 2.00000 281 5.3944 0.00000 282 5.6460 0.00000 283 5.7487 0.00000 284 5.8892 0.00000 285 6.4174 0.00000 286 6.4483 0.00000 287 6.5833 0.00000 288 6.6437 0.00000 289 6.8585 0.00000 290 6.9076 0.00000 291 7.0553 0.00000 292 7.1299 0.00000 293 7.1843 0.00000 294 7.2113 0.00000 295 7.2425 0.00000 296 7.3734 0.00000 297 7.4100 0.00000 298 7.4656 0.00000 299 7.5014 0.00000 300 7.5760 0.00000 301 7.5973 0.00000 302 7.6543 0.00000 303 7.7035 0.00000 304 7.7641 0.00000 305 7.8317 0.00000 306 7.8458 0.00000 307 7.8633 0.00000 308 7.8772 0.00000 309 7.9360 0.00000 310 7.9410 0.00000 311 7.9629 0.00000 312 7.9646 0.00000 313 8.0536 0.00000 314 8.0715 0.00000 315 8.1017 0.00000 316 8.1062 0.00000 317 8.1308 0.00000 318 8.1425 0.00000 319 8.2438 0.00000 320 8.2705 0.00000 321 8.3295 0.00000 322 8.3449 0.00000 323 8.3758 0.00000 324 8.3772 0.00000 325 8.3987 0.00000 326 8.4641 0.00000 327 8.5004 0.00000 328 8.5246 0.00000 329 8.5779 0.00000 330 8.5893 0.00000 331 8.6118 0.00000 332 8.6264 0.00000 333 8.6746 0.00000 334 8.7225 0.00000 335 8.7336 0.00000 336 8.7580 0.00000 337 8.8283 0.00000 338 8.8474 0.00000 339 8.9211 0.00000 340 8.9374 0.00000 341 8.9579 0.00000 342 9.0015 0.00000 343 9.0106 0.00000 344 9.0277 0.00000 345 9.0728 0.00000 346 9.1025 0.00000 347 9.1221 0.00000 348 9.1314 0.00000 349 9.2165 0.00000 350 9.2212 0.00000 351 9.2286 0.00000 352 9.2860 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1131 2.00000 2 -28.1131 2.00000 3 -27.6105 2.00000 4 -27.6103 2.00000 5 -27.5559 2.00000 6 -27.5558 2.00000 7 -27.5493 2.00000 8 -27.5493 2.00000 9 -23.5770 2.00000 10 -23.5702 2.00000 11 -23.5052 2.00000 12 -23.4982 2.00000 13 -23.0443 2.00000 14 -23.0370 2.00000 15 -22.9847 2.00000 16 -22.9827 2.00000 17 -19.9285 2.00000 18 -19.9027 2.00000 19 -19.8522 2.00000 20 -19.8481 2.00000 21 -19.8024 2.00000 22 -19.7941 2.00000 23 -19.7508 2.00000 24 -19.7295 2.00000 25 -19.6775 2.00000 26 -19.6602 2.00000 27 -19.6465 2.00000 28 -19.6429 2.00000 29 -19.6311 2.00000 30 -19.6295 2.00000 31 -19.5904 2.00000 32 -19.5781 2.00000 33 -19.5573 2.00000 34 -19.5558 2.00000 35 -19.5546 2.00000 36 -19.4910 2.00000 37 -19.3652 2.00000 38 -19.3542 2.00000 39 -19.3291 2.00000 40 -19.3177 2.00000 41 -19.3106 2.00000 42 -19.3047 2.00000 43 -19.2551 2.00000 44 -19.2521 2.00000 45 -19.2462 2.00000 46 -19.2330 2.00000 47 -19.2048 2.00000 48 -19.1826 2.00000 49 -19.1602 2.00000 50 -19.1569 2.00000 51 -18.9009 2.00000 52 -18.8618 2.00000 53 -18.8419 2.00000 54 -18.8302 2.00000 55 -18.8165 2.00000 56 -18.7966 2.00000 57 -18.7808 2.00000 58 -18.7797 2.00000 59 -18.7347 2.00000 60 -18.7219 2.00000 61 -18.6823 2.00000 62 -18.6650 2.00000 63 -13.4814 2.00000 64 -13.4789 2.00000 65 -13.1164 2.00000 66 -13.1129 2.00000 67 -12.9068 2.00000 68 -12.9043 2.00000 69 -12.7654 2.00000 70 -12.7609 2.00000 71 -11.6347 2.00000 72 -11.6340 2.00000 73 -11.6132 2.00000 74 -11.6098 2.00000 75 -11.5765 2.00000 76 -11.5762 2.00000 77 -11.1709 2.00000 78 -11.1635 2.00000 79 -11.1504 2.00000 80 -11.1417 2.00000 81 -11.1275 2.00000 82 -11.1266 2.00000 83 -11.1193 2.00000 84 -11.1111 2.00000 85 -11.1008 2.00000 86 -11.0933 2.00000 87 -11.0774 2.00000 88 -11.0741 2.00000 89 -11.0505 2.00000 90 -11.0504 2.00000 91 -11.0478 2.00000 92 -11.0455 2.00000 93 -11.0366 2.00000 94 -11.0352 2.00000 95 -9.5622 2.00000 96 -9.3788 2.00000 97 -9.3295 2.00000 98 -9.1520 2.00000 99 -8.9882 2.00000 100 -8.8166 2.00000 101 -8.8065 2.00000 102 -8.6456 2.00000 103 -8.0192 2.00000 104 -7.9611 2.00000 105 -7.8184 2.00000 106 -7.8152 2.00000 107 -7.7588 2.00000 108 -7.7219 2.00000 109 -7.6910 2.00000 110 -7.6779 2.00000 111 -7.5942 2.00000 112 -7.5607 2.00000 113 -7.5446 2.00000 114 -7.4952 2.00000 115 -7.4681 2.00000 116 -7.4439 2.00000 117 -7.4256 2.00000 118 -7.4059 2.00000 119 -7.3617 2.00000 120 -7.3152 2.00000 121 -7.2901 2.00000 122 -7.2153 2.00000 123 -7.1642 2.00000 124 -7.1322 2.00000 125 -7.0481 2.00000 126 -6.9446 2.00000 127 -6.9425 2.00000 128 -6.9317 2.00000 129 -6.8409 2.00000 130 -6.7572 2.00000 131 -6.7033 2.00000 132 -6.6766 2.00000 133 -6.6585 2.00000 134 -6.5932 2.00000 135 -6.5587 2.00000 136 -6.5092 2.00000 137 -6.4248 2.00000 138 -6.3073 2.00000 139 -6.2912 2.00000 140 -6.2570 2.00000 141 -6.2419 2.00000 142 -6.1851 2.00000 143 -6.1367 2.00000 144 -6.0733 2.00000 145 -5.9237 2.00000 146 -5.8659 2.00000 147 -5.7146 2.00000 148 -5.6920 2.00000 149 -5.4165 2.00000 150 -5.3260 2.00000 151 -5.2617 2.00000 152 -5.1976 2.00000 153 -5.0488 2.00000 154 -4.9976 2.00000 155 -4.8983 2.00000 156 -4.7763 2.00000 157 -4.7359 2.00000 158 -4.7178 2.00000 159 -4.7045 2.00000 160 -4.6877 2.00000 161 -4.6094 2.00000 162 -4.5730 2.00000 163 -4.5412 2.00000 164 -4.4574 2.00000 165 -4.3234 2.00000 166 -4.3056 2.00000 167 -4.2455 2.00000 168 -4.2009 2.00000 169 -3.9040 2.00000 170 -3.8629 2.00000 171 -3.8272 2.00000 172 -3.7617 2.00000 173 -3.6858 2.00000 174 -3.6733 2.00000 175 -3.5518 2.00000 176 -3.5440 2.00000 177 -3.4265 2.00000 178 -3.4043 2.00000 179 -3.3378 2.00000 180 -3.3117 2.00000 181 -3.3030 2.00000 182 -3.2936 2.00000 183 -3.2733 2.00000 184 -3.2360 2.00000 185 -3.2167 2.00000 186 -3.1794 2.00000 187 -3.1530 2.00000 188 -3.1407 2.00000 189 -3.1269 2.00000 190 -3.1188 2.00000 191 -3.0806 2.00000 192 -3.0695 2.00000 193 -3.0593 2.00000 194 -3.0132 2.00000 195 -2.8887 2.00000 196 -2.8798 2.00000 197 -2.8312 2.00000 198 -2.7888 2.00000 199 -2.7854 2.00000 200 -2.7699 2.00000 201 -2.7295 2.00000 202 -2.7272 2.00000 203 -2.5933 2.00000 204 -2.5781 2.00000 205 -2.5617 2.00000 206 -2.5527 2.00000 207 -2.4723 2.00000 208 -2.4704 2.00000 209 -2.3862 2.00000 210 -2.3046 2.00000 211 -2.3013 2.00000 212 -2.2701 2.00000 213 -2.2598 2.00000 214 -2.2517 2.00000 215 -2.2430 2.00000 216 -2.2097 2.00000 217 -2.1623 2.00000 218 -2.1309 2.00000 219 -2.0124 2.00000 220 -1.9531 2.00000 221 -1.8846 2.00000 222 -1.8509 2.00000 223 -1.8412 2.00000 224 -1.8331 2.00000 225 -1.7827 2.00000 226 -1.7589 2.00000 227 -1.7324 2.00000 228 -1.7271 2.00000 229 -1.6306 2.00000 230 -1.6064 2.00000 231 -1.5910 2.00000 232 -1.5882 2.00000 233 -1.5398 2.00000 234 -1.5053 2.00000 235 -1.4472 2.00000 236 -1.4357 2.00000 237 -1.4222 2.00000 238 -1.3858 2.00000 239 -1.3847 2.00000 240 -1.3378 2.00000 241 -1.3295 2.00000 242 -1.3272 2.00000 243 -1.3205 2.00000 244 -1.2952 2.00000 245 -1.2509 2.00000 246 -1.2460 2.00000 247 -1.2223 2.00000 248 -1.1722 2.00000 249 -1.1548 2.00000 250 -1.1329 2.00000 251 -1.0866 2.00000 252 -1.0742 2.00000 253 -1.0730 2.00000 254 -1.0536 2.00000 255 -1.0172 2.00000 256 -0.9968 2.00000 257 -0.9862 2.00000 258 -0.9711 2.00000 259 -0.9670 2.00000 260 -0.9514 2.00000 261 -0.9472 2.00000 262 -0.9257 2.00000 263 -0.9077 2.00000 264 -0.8975 2.00000 265 -0.8213 2.00000 266 -0.7881 2.00000 267 -0.7844 2.00000 268 -0.7265 2.00000 269 -0.7082 2.00000 270 -0.6883 2.00000 271 -0.6627 2.00000 272 -0.6430 2.00000 273 -0.6391 2.00000 274 -0.6202 2.00000 275 -0.5803 2.00000 276 -0.5593 2.00000 277 -0.5095 2.00000 278 -0.4421 2.00000 279 -0.3711 2.00000 280 -0.3263 2.00000 281 5.4994 0.00000 282 5.6810 0.00000 283 5.8896 0.00000 284 5.8911 0.00000 285 6.1307 0.00000 286 6.1904 0.00000 287 6.3924 0.00000 288 6.7743 0.00000 289 6.9480 0.00000 290 6.9542 0.00000 291 7.1511 0.00000 292 7.1842 0.00000 293 7.2049 0.00000 294 7.2069 0.00000 295 7.3278 0.00000 296 7.3466 0.00000 297 7.4193 0.00000 298 7.4512 0.00000 299 7.5778 0.00000 300 7.5917 0.00000 301 7.6492 0.00000 302 7.6646 0.00000 303 7.7083 0.00000 304 7.7448 0.00000 305 7.7782 0.00000 306 7.8144 0.00000 307 7.8696 0.00000 308 7.8814 0.00000 309 7.9011 0.00000 310 7.9391 0.00000 311 7.9663 0.00000 312 8.0098 0.00000 313 8.0234 0.00000 314 8.0841 0.00000 315 8.1060 0.00000 316 8.1256 0.00000 317 8.1354 0.00000 318 8.1775 0.00000 319 8.1969 0.00000 320 8.2604 0.00000 321 8.2709 0.00000 322 8.3005 0.00000 323 8.3142 0.00000 324 8.3936 0.00000 325 8.4041 0.00000 326 8.4259 0.00000 327 8.5018 0.00000 328 8.5199 0.00000 329 8.5569 0.00000 330 8.6607 0.00000 331 8.6724 0.00000 332 8.6797 0.00000 333 8.7022 0.00000 334 8.7355 0.00000 335 8.7382 0.00000 336 8.8084 0.00000 337 8.8273 0.00000 338 8.8492 0.00000 339 8.8705 0.00000 340 8.9419 0.00000 341 8.9526 0.00000 342 8.9736 0.00000 343 8.9809 0.00000 344 9.0492 0.00000 345 9.0523 0.00000 346 9.0878 0.00000 347 9.1261 0.00000 348 9.1790 0.00000 349 9.2216 0.00000 350 9.2224 0.00000 351 9.2416 0.00000 352 9.2527 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.123 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.123 -2.142 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.759 0.000 -0.000 -16.513 0.000 -0.000 -0.001 -0.002 0.000 -16.761 0.001 0.000 -16.514 0.001 -0.002 -0.002 -0.000 0.001 -16.762 -0.000 0.001 -16.515 -0.000 -0.000 -16.513 0.000 -0.000 -16.262 0.000 -0.000 -0.001 -0.001 0.000 -16.514 0.001 0.000 -16.263 0.001 -0.001 -0.002 -0.000 0.001 -16.515 -0.000 0.001 -16.264 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.020 -0.030 0.000 0.020 0.030 0.000 0.000 -0.000 -0.001 0.001 -0.007 0.216 0.000 0.093 0.033 0.000 -0.079 -0.017 0.000 0.000 0.003 0.000 -0.001 0.000 0.000 3.326 0.000 0.000 -1.300 0.000 0.000 0.032 0.015 0.000 0.000 0.000 -0.020 0.093 0.000 3.313 0.029 0.000 -1.302 -0.018 0.000 0.000 0.035 -0.016 -0.010 -0.030 0.033 0.000 0.029 3.174 0.000 -0.018 -1.176 0.000 0.000 -0.023 -0.013 -0.000 0.000 0.000 -1.300 0.000 0.000 1.285 0.000 -0.000 -0.024 -0.013 0.000 0.000 0.000 0.020 -0.079 0.000 -1.302 -0.018 0.000 1.301 0.008 0.000 0.000 -0.028 0.016 0.009 0.030 -0.017 0.000 -0.018 -1.176 -0.000 0.008 1.187 0.000 0.000 0.018 0.012 0.003 0.000 0.000 0.032 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 -0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.018 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.016 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.010 -0.000 0.000 0.009 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985325 Edisp (eV): -12.58305 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.27545 1156.27545 1156.27545 Ewald -5222.34320 -8178.33512 -7472.95074 0.00000 0.00000 436.22966 Hartree 5996.50661 3910.11008 4285.40655 -0.00002 -0.00003 297.17454 E(xc) -2509.81952 -2513.75424 -2512.00522 0.00014 0.00002 1.20713 Local -9058.65306 -4196.50289 -5134.86995 0.00176 0.00006 -707.18189 n-local -688.40976 -695.92934 -691.17982 -0.01484 0.00066 -0.97076 augment 157.48710 168.65103 158.20467 -0.00125 0.00010 -1.09360 Kinetic 10182.80258 10363.77495 10224.81270 0.06218 -0.00037 -25.72532 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.86895 -14.45523 -13.70435 -0.00000 0.00000 0.39890 ------------------------------------------------------------------------------------- Total -0.02276 -0.16534 -0.01072 0.00000 0.00000 0.03867 in kB -0.02441 -0.17738 -0.01150 0.00000 0.00000 0.04149 external pressure = -0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.36 direct lattice vectors reciprocal lattice vectors 19.676951541 0.000000000 -0.083384051 0.050840221 -0.062317525 0.004563990 9.838475771 8.023425254 -0.041692025 0.000000000 0.124635049 0.000000000 -0.849471288 0.000000000 9.462621336 0.000448001 0.000000000 0.105719180 length of vectors 19.677128217 12.695380913 9.500673872 0.080554528 0.124635049 0.105720129 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.876E-06 0.552E+02 0.130E+03 -.617E-11 -.558E+02 0.698E+00 0.000E+00 0.554E+00 0.617E-03 -.125E-06 -.343E-03 0.130E+03 -.876E-06 -.552E+02 -.130E+03 0.438E-11 0.558E+02 -.698E+00 0.000E+00 -.554E+00 -.617E-03 0.125E-06 0.343E-03 -.134E+03 -.218E-05 0.517E+02 0.133E+03 0.275E-11 -.523E+02 0.112E+01 0.000E+00 0.515E+00 -.108E-02 0.722E-07 -.157E-02 0.134E+03 0.218E-05 -.517E+02 -.133E+03 -.926E-11 0.523E+02 -.112E+01 0.000E+00 -.515E+00 0.108E-02 -.722E-07 0.157E-02 -.332E+02 -.761E+02 -.647E+02 0.327E+02 0.754E+02 0.654E+02 0.428E+00 0.599E+00 -.578E+00 0.192E-02 -.578E-03 -.104E-02 0.332E+02 -.761E+02 0.647E+02 -.327E+02 0.754E+02 -.654E+02 -.428E+00 0.599E+00 0.578E+00 -.192E-02 -.578E-03 0.104E-02 0.332E+02 0.761E+02 0.647E+02 -.327E+02 -.754E+02 -.654E+02 -.428E+00 -.599E+00 0.578E+00 -.192E-02 0.578E-03 0.104E-02 -.332E+02 0.761E+02 -.647E+02 0.327E+02 -.754E+02 0.654E+02 0.428E+00 -.599E+00 -.578E+00 0.192E-02 0.578E-03 -.104E-02 -.726E-12 0.200E-13 -.199E-11 0.455E-12 0.497E-12 0.347E-12 0.114E-27 0.000E+00 -.101E-27 -.642E-12 0.100E-12 -.756E-12 -.146E-13 0.142E-12 0.285E-13 0.297E-12 0.164E-11 0.630E-13 0.555E-27 0.000E+00 -.505E-28 0.785E-13 0.179E-13 0.129E-11 -.717E-13 -.505E-13 -.120E-13 -.203E-11 0.356E-12 -.481E-12 0.126E-27 0.000E+00 -.101E-27 0.278E-13 0.210E-12 -.268E-11 -.386E-12 -.296E-12 0.188E-11 -.339E-12 -.180E-12 0.169E-13 0.227E-27 0.000E+00 0.000E+00 0.673E-12 0.997E-13 -.358E-13 -.169E+01 0.504E+01 0.764E+01 0.164E+01 -.496E+01 -.840E+01 0.509E-01 -.737E-01 0.738E+00 -.988E-04 -.133E-03 0.539E-03 0.169E+01 0.504E+01 -.764E+01 -.164E+01 -.496E+01 0.840E+01 -.509E-01 -.737E-01 -.738E+00 0.988E-04 -.133E-03 -.539E-03 0.169E+01 -.504E+01 -.764E+01 -.164E+01 0.496E+01 0.840E+01 -.509E-01 0.737E-01 -.738E+00 0.988E-04 0.133E-03 -.539E-03 -.169E+01 -.504E+01 0.764E+01 0.164E+01 0.496E+01 -.840E+01 0.509E-01 0.737E-01 0.738E+00 -.988E-04 0.133E-03 0.539E-03 -.641E+02 -.546E+01 -.134E+01 0.633E+02 0.397E+01 0.264E+01 0.872E+00 0.150E+01 -.132E+01 0.112E-02 0.210E-03 -.283E-03 0.641E+02 -.546E+01 0.134E+01 -.633E+02 0.397E+01 -.264E+01 -.872E+00 0.150E+01 0.132E+01 -.112E-02 0.210E-03 0.283E-03 0.641E+02 0.546E+01 0.134E+01 -.633E+02 -.397E+01 -.264E+01 -.872E+00 -.150E+01 0.132E+01 -.112E-02 -.210E-03 0.283E-03 -.641E+02 0.546E+01 -.134E+01 0.633E+02 -.397E+01 0.264E+01 0.872E+00 -.150E+01 -.132E+01 0.112E-02 -.210E-03 -.283E-03 0.392E+02 0.519E+01 0.737E+01 -.413E+02 -.508E+01 -.663E+01 0.210E+01 -.140E+00 -.727E+00 -.922E-03 -.205E-02 0.175E-03 -.392E+02 0.519E+01 -.737E+01 0.413E+02 -.508E+01 0.663E+01 -.210E+01 -.140E+00 0.727E+00 0.922E-03 -.205E-02 -.175E-03 -.392E+02 -.519E+01 -.737E+01 0.413E+02 0.508E+01 0.663E+01 -.210E+01 0.140E+00 0.727E+00 0.922E-03 0.205E-02 -.175E-03 0.392E+02 -.519E+01 0.737E+01 -.413E+02 0.508E+01 -.663E+01 0.210E+01 0.140E+00 -.727E+00 -.922E-03 0.205E-02 0.175E-03 0.280E+02 -.568E-05 -.583E+02 -.285E+02 0.304E-12 0.585E+02 0.492E+00 0.000E+00 -.267E+00 0.352E-03 0.128E-06 0.261E-03 -.280E+02 0.568E-05 0.583E+02 0.285E+02 -.112E-11 -.585E+02 -.492E+00 0.000E+00 0.267E+00 -.352E-03 -.128E-06 -.261E-03 0.159E+02 -.134E-05 0.827E+02 -.160E+02 -.800E-11 -.832E+02 0.164E+00 0.000E+00 0.613E+00 -.381E-02 -.249E-06 0.118E-02 -.159E+02 0.134E-05 -.827E+02 0.160E+02 0.738E-11 0.832E+02 -.164E+00 0.000E+00 -.613E+00 0.381E-02 0.249E-06 -.118E-02 0.228E+02 -.836E+02 0.311E+02 -.230E+02 0.839E+02 -.315E+02 0.245E+00 -.165E+00 0.392E+00 0.167E-02 0.235E-02 0.831E-03 -.228E+02 -.836E+02 -.311E+02 0.230E+02 0.839E+02 0.315E+02 -.245E+00 -.165E+00 -.392E+00 -.167E-02 0.235E-02 -.831E-03 -.228E+02 0.836E+02 -.311E+02 0.230E+02 -.839E+02 0.315E+02 -.245E+00 0.165E+00 -.392E+00 -.167E-02 -.235E-02 -.831E-03 0.228E+02 0.836E+02 0.311E+02 -.230E+02 -.839E+02 -.315E+02 0.245E+00 0.165E+00 0.392E+00 0.167E-02 -.235E-02 0.831E-03 0.318E+02 -.206E+03 0.101E+03 -.421E+02 0.241E+03 -.120E+03 0.103E+02 -.349E+02 0.197E+02 0.740E-03 -.122E-02 -.134E-02 -.318E+02 -.206E+03 -.101E+03 0.421E+02 0.241E+03 0.120E+03 -.103E+02 -.349E+02 -.197E+02 -.740E-03 -.122E-02 0.134E-02 -.318E+02 0.206E+03 -.101E+03 0.421E+02 -.241E+03 0.120E+03 -.103E+02 0.349E+02 -.197E+02 -.740E-03 0.122E-02 0.134E-02 0.318E+02 0.206E+03 0.101E+03 -.421E+02 -.241E+03 -.120E+03 0.103E+02 0.349E+02 0.197E+02 0.740E-03 0.122E-02 -.134E-02 -.378E+01 0.219E+03 0.126E+03 -.583E+01 -.253E+03 -.148E+03 0.963E+01 0.346E+02 0.224E+02 0.729E-03 0.588E-02 0.506E-03 0.378E+01 0.219E+03 -.126E+03 0.583E+01 -.253E+03 0.148E+03 -.963E+01 0.346E+02 -.224E+02 -.729E-03 0.588E-02 -.506E-03 0.378E+01 -.219E+03 -.126E+03 0.583E+01 0.253E+03 0.148E+03 -.963E+01 -.346E+02 -.224E+02 -.729E-03 -.588E-02 -.506E-03 -.378E+01 -.219E+03 0.126E+03 -.583E+01 0.253E+03 -.148E+03 0.963E+01 -.346E+02 0.224E+02 0.729E-03 -.588E-02 0.506E-03 0.279E+02 -.691E+01 -.250E+03 -.423E+02 0.703E+01 0.292E+03 0.144E+02 -.145E+00 -.421E+02 0.290E-02 0.237E-02 -.524E-02 -.279E+02 -.691E+01 0.250E+03 0.423E+02 0.703E+01 -.292E+03 -.144E+02 -.145E+00 0.421E+02 -.290E-02 0.237E-02 0.524E-02 -.279E+02 0.691E+01 0.250E+03 0.423E+02 -.703E+01 -.292E+03 -.144E+02 0.145E+00 0.421E+02 -.290E-02 -.237E-02 0.524E-02 0.279E+02 0.691E+01 -.250E+03 -.423E+02 -.703E+01 0.292E+03 0.144E+02 0.145E+00 -.421E+02 0.290E-02 -.237E-02 -.524E-02 -.196E+02 -.205E+03 0.112E+03 0.117E+02 0.239E+03 -.130E+03 0.796E+01 -.340E+02 0.182E+02 0.478E-02 -.469E-02 0.410E-03 0.196E+02 -.205E+03 -.112E+03 -.117E+02 0.239E+03 0.130E+03 -.796E+01 -.340E+02 -.182E+02 -.478E-02 -.469E-02 -.410E-03 0.196E+02 0.205E+03 -.112E+03 -.117E+02 -.239E+03 0.130E+03 -.796E+01 0.340E+02 -.182E+02 -.478E-02 0.469E-02 -.410E-03 -.196E+02 0.205E+03 0.112E+03 0.117E+02 -.239E+03 -.130E+03 0.796E+01 0.340E+02 0.182E+02 0.478E-02 0.469E-02 0.410E-03 0.251E+02 0.198E+03 0.108E+03 -.361E+02 -.232E+03 -.126E+03 0.111E+02 0.342E+02 0.182E+02 0.149E-02 -.575E-02 -.242E-02 -.251E+02 0.198E+03 -.108E+03 0.361E+02 -.232E+03 0.126E+03 -.111E+02 0.342E+02 -.182E+02 -.149E-02 -.575E-02 0.242E-02 -.251E+02 -.198E+03 -.108E+03 0.361E+02 0.232E+03 0.126E+03 -.111E+02 -.342E+02 -.182E+02 -.149E-02 0.575E-02 0.242E-02 0.251E+02 -.198E+03 0.108E+03 -.361E+02 0.232E+03 -.126E+03 0.111E+02 -.342E+02 0.182E+02 0.149E-02 0.575E-02 -.242E-02 0.384E+02 0.271E+01 -.212E+03 -.498E+02 -.776E+00 0.250E+03 0.114E+02 -.193E+01 -.379E+02 -.365E-02 -.338E-02 0.445E-02 -.384E+02 0.271E+01 0.212E+03 0.498E+02 -.776E+00 -.250E+03 -.114E+02 -.193E+01 0.379E+02 0.365E-02 -.338E-02 -.445E-02 -.384E+02 -.271E+01 0.212E+03 0.498E+02 0.776E+00 -.250E+03 -.114E+02 0.193E+01 0.379E+02 0.365E-02 0.338E-02 -.445E-02 0.384E+02 -.271E+01 -.212E+03 -.498E+02 0.776E+00 0.250E+03 0.114E+02 0.193E+01 -.379E+02 -.365E-02 0.338E-02 0.445E-02 -.252E+03 -.475E+02 -.815E+01 0.292E+03 0.534E+02 0.113E+02 -.408E+02 -.594E+01 -.313E+01 -.295E-02 0.115E-02 -.354E-02 0.252E+03 -.475E+02 0.815E+01 -.292E+03 0.534E+02 -.113E+02 0.408E+02 -.594E+01 0.313E+01 0.295E-02 0.115E-02 0.354E-02 0.252E+03 0.475E+02 0.815E+01 -.292E+03 -.534E+02 -.113E+02 0.408E+02 0.594E+01 0.313E+01 0.295E-02 -.115E-02 0.354E-02 -.252E+03 0.475E+02 -.815E+01 0.292E+03 -.534E+02 0.113E+02 -.408E+02 0.594E+01 -.313E+01 -.295E-02 -.115E-02 -.354E-02 -.265E+03 0.182E+02 0.293E+01 0.312E+03 -.189E+02 -.241E+01 -.467E+02 0.738E+00 -.545E+00 0.641E-02 0.102E-02 0.481E-02 0.265E+03 0.182E+02 -.293E+01 -.312E+03 -.189E+02 0.241E+01 0.467E+02 0.738E+00 0.545E+00 -.641E-02 0.102E-02 -.481E-02 0.265E+03 -.182E+02 -.293E+01 -.312E+03 0.189E+02 0.241E+01 0.467E+02 -.738E+00 0.545E+00 -.641E-02 -.102E-02 -.481E-02 -.265E+03 -.182E+02 0.293E+01 0.312E+03 0.189E+02 -.241E+01 -.467E+02 -.738E+00 -.545E+00 0.641E-02 -.102E-02 0.481E-02 0.156E+01 -.153E-04 -.115E+03 -.129E+02 0.191E-11 0.804E+02 0.113E+02 0.000E+00 0.345E+02 -.105E-01 0.411E-06 0.834E-02 -.156E+01 0.153E-04 0.115E+03 0.129E+02 0.174E-11 -.804E+02 -.113E+02 0.000E+00 -.345E+02 0.105E-01 -.411E-06 -.834E-02 0.394E+01 0.648E-05 -.118E+03 -.996E+01 -.299E-11 0.856E+02 0.601E+01 0.000E+00 0.326E+02 0.518E-02 -.269E-06 -.455E-03 -.394E+01 -.648E-05 0.118E+03 0.996E+01 0.370E-11 -.856E+02 -.601E+01 0.000E+00 -.326E+02 -.518E-02 0.269E-06 0.455E-03 0.204E+02 0.563E+02 0.670E+00 -.230E+02 -.243E+02 -.119E+02 0.262E+01 -.320E+02 0.113E+02 -.593E-02 0.461E-03 -.515E-02 -.204E+02 0.563E+02 -.670E+00 0.230E+02 -.243E+02 0.119E+02 -.262E+01 -.320E+02 -.113E+02 0.593E-02 0.461E-03 0.515E-02 -.204E+02 -.563E+02 -.670E+00 0.230E+02 0.243E+02 0.119E+02 -.262E+01 0.320E+02 -.113E+02 0.593E-02 -.461E-03 0.515E-02 0.204E+02 -.563E+02 0.670E+00 -.230E+02 0.243E+02 -.119E+02 0.262E+01 0.320E+02 0.113E+02 -.593E-02 -.461E-03 -.515E-02 0.162E+02 -.106E+03 0.158E+03 -.508E+02 0.992E+02 -.177E+03 0.346E+02 0.730E+01 0.193E+02 -.158E-02 -.656E-03 -.196E-02 -.162E+02 -.106E+03 -.158E+03 0.508E+02 0.992E+02 0.177E+03 -.346E+02 0.730E+01 -.193E+02 0.158E-02 -.656E-03 0.196E-02 -.162E+02 0.106E+03 -.158E+03 0.508E+02 -.992E+02 0.177E+03 -.346E+02 -.730E+01 -.193E+02 0.158E-02 0.656E-03 0.196E-02 0.162E+02 0.106E+03 0.158E+03 -.508E+02 -.992E+02 -.177E+03 0.346E+02 -.730E+01 0.193E+02 -.158E-02 0.656E-03 -.196E-02 0.221E+02 0.145E+03 0.226E+02 -.554E+02 -.137E+03 -.882E+01 0.333E+02 -.815E+01 -.138E+02 0.802E-02 0.465E-02 -.718E-02 -.221E+02 0.145E+03 -.226E+02 0.554E+02 -.137E+03 0.882E+01 -.333E+02 -.815E+01 0.138E+02 -.802E-02 0.465E-02 0.718E-02 -.221E+02 -.145E+03 -.226E+02 0.554E+02 0.137E+03 0.882E+01 -.333E+02 0.815E+01 0.138E+02 -.802E-02 -.465E-02 0.718E-02 0.221E+02 -.145E+03 0.226E+02 -.554E+02 0.137E+03 -.882E+01 0.333E+02 0.815E+01 -.138E+02 0.802E-02 -.465E-02 -.718E-02 -.190E+02 0.373E+02 -.283E+02 0.398E+02 -.154E+02 0.408E+02 -.207E+02 -.219E+02 -.124E+02 -.232E-02 -.145E-02 0.317E-02 0.190E+02 0.373E+02 0.283E+02 -.398E+02 -.154E+02 -.408E+02 0.207E+02 -.219E+02 0.124E+02 0.232E-02 -.145E-02 -.317E-02 0.190E+02 -.373E+02 0.283E+02 -.398E+02 0.154E+02 -.408E+02 0.207E+02 0.219E+02 0.124E+02 0.232E-02 0.145E-02 -.317E-02 -.190E+02 -.373E+02 -.283E+02 0.398E+02 0.154E+02 0.408E+02 -.207E+02 0.219E+02 -.124E+02 -.232E-02 0.145E-02 0.317E-02 0.293E+02 0.178E-04 -.518E+02 -.578E+02 0.125E-12 0.290E+02 0.285E+02 0.000E+00 0.228E+02 0.872E-04 -.155E-07 0.503E-02 -.293E+02 -.178E-04 0.518E+02 0.578E+02 -.250E-12 -.290E+02 -.285E+02 0.000E+00 -.228E+02 -.872E-04 0.155E-07 -.503E-02 -.695E+02 -.721E-05 -.423E+02 0.774E+02 0.837E-13 0.444E+02 -.780E+01 0.000E+00 -.206E+01 -.208E-03 0.135E-06 0.509E-03 0.695E+02 0.721E-05 0.423E+02 -.774E+02 0.209E-12 -.444E+02 0.780E+01 0.000E+00 0.206E+01 0.208E-03 -.135E-06 -.509E-03 0.390E+02 -.150E-05 -.861E+02 -.437E+02 0.687E-13 0.932E+02 0.475E+01 0.169E-20 -.703E+01 -.370E-03 0.970E-07 -.429E-03 -.390E+02 0.150E-05 0.861E+02 0.437E+02 0.859E-13 -.932E+02 -.475E+01 -.169E-20 0.703E+01 0.370E-03 -.970E-07 0.429E-03 -.550E+02 0.554E-05 -.379E+02 0.620E+02 -.105E-12 0.405E+02 -.696E+01 0.000E+00 -.249E+01 0.155E-03 -.647E-07 -.482E-04 0.550E+02 -.554E-05 0.379E+02 -.620E+02 0.235E-12 -.405E+02 0.696E+01 0.000E+00 0.249E+01 -.155E-03 0.647E-07 0.482E-04 0.459E+02 -.164E-06 -.924E+02 -.508E+02 -.796E-12 0.993E+02 0.493E+01 0.000E+00 -.684E+01 0.142E-03 -.141E-07 0.142E-03 -.459E+02 0.164E-06 0.924E+02 0.508E+02 0.569E-12 -.993E+02 -.493E+01 0.000E+00 0.684E+01 -.142E-03 0.141E-07 -.142E-03 -.355E+02 0.276E+02 -.487E+02 0.398E+02 -.295E+02 0.538E+02 -.431E+01 0.190E+01 -.513E+01 0.114E-04 -.182E-03 0.783E-04 0.355E+02 0.276E+02 0.487E+02 -.398E+02 -.295E+02 -.538E+02 0.431E+01 0.190E+01 0.513E+01 -.113E-04 -.182E-03 -.783E-04 0.355E+02 -.276E+02 0.487E+02 -.398E+02 0.295E+02 -.538E+02 0.431E+01 -.190E+01 0.513E+01 -.114E-04 0.182E-03 -.783E-04 -.355E+02 -.276E+02 -.487E+02 0.398E+02 0.295E+02 0.538E+02 -.431E+01 -.190E+01 -.513E+01 0.113E-04 0.182E-03 0.783E-04 0.429E+02 0.663E+02 0.174E+02 -.476E+02 -.724E+02 -.190E+02 0.460E+01 0.611E+01 0.159E+01 -.226E-03 0.418E-03 -.140E-03 -.429E+02 0.663E+02 -.174E+02 0.476E+02 -.724E+02 0.190E+02 -.460E+01 0.611E+01 -.159E+01 0.226E-03 0.418E-03 0.140E-03 -.429E+02 -.663E+02 -.174E+02 0.476E+02 0.724E+02 0.190E+02 -.460E+01 -.611E+01 -.159E+01 0.226E-03 -.418E-03 0.140E-03 0.429E+02 -.663E+02 0.174E+02 -.476E+02 0.724E+02 -.190E+02 0.460E+01 -.611E+01 0.159E+01 -.226E-03 -.418E-03 -.140E-03 -.632E+02 -.192E+02 0.450E+02 0.703E+02 0.190E+02 -.484E+02 -.703E+01 0.265E+00 0.339E+01 -.140E-03 0.105E-03 -.232E-04 0.632E+02 -.192E+02 -.450E+02 -.703E+02 0.190E+02 0.484E+02 0.703E+01 0.265E+00 -.339E+01 0.140E-03 0.105E-03 0.232E-04 0.632E+02 0.192E+02 -.450E+02 -.703E+02 -.190E+02 0.484E+02 0.703E+01 -.265E+00 -.339E+01 0.140E-03 -.105E-03 0.232E-04 -.632E+02 0.192E+02 0.450E+02 0.703E+02 -.190E+02 -.484E+02 -.703E+01 -.265E+00 0.339E+01 -.140E-03 -.105E-03 -.232E-04 -.174E+02 -.459E+02 -.234E+02 0.185E+02 0.495E+02 0.303E+02 -.107E+01 -.361E+01 -.691E+01 0.848E-04 -.822E-04 0.178E-03 0.174E+02 -.459E+02 0.234E+02 -.185E+02 0.495E+02 -.303E+02 0.107E+01 -.361E+01 0.691E+01 -.847E-04 -.822E-04 -.178E-03 0.174E+02 0.459E+02 0.234E+02 -.185E+02 -.495E+02 -.303E+02 0.107E+01 0.361E+01 0.691E+01 -.848E-04 0.822E-04 -.178E-03 -.174E+02 0.459E+02 -.234E+02 0.185E+02 -.495E+02 0.303E+02 -.107E+01 0.361E+01 -.691E+01 0.847E-04 0.822E-04 0.178E-03 -.333E+02 0.153E+02 0.587E+02 0.364E+02 -.126E+02 -.657E+02 -.312E+01 -.267E+01 0.697E+01 0.204E-03 -.638E-04 0.133E-03 0.333E+02 0.153E+02 -.587E+02 -.364E+02 -.126E+02 0.657E+02 0.312E+01 -.267E+01 -.697E+01 -.204E-03 -.636E-04 -.133E-03 0.333E+02 -.153E+02 -.587E+02 -.364E+02 0.126E+02 0.657E+02 0.312E+01 0.267E+01 -.697E+01 -.204E-03 0.638E-04 -.133E-03 -.333E+02 -.153E+02 0.587E+02 0.364E+02 0.126E+02 -.657E+02 -.312E+01 0.267E+01 0.697E+01 0.204E-03 0.636E-04 0.133E-03 -.432E+02 0.674E+02 -.124E+02 0.479E+02 -.733E+02 0.152E+02 -.468E+01 0.589E+01 -.285E+01 0.658E-03 -.155E-03 -.237E-03 0.432E+02 0.674E+02 0.124E+02 -.479E+02 -.733E+02 -.152E+02 0.468E+01 0.589E+01 0.285E+01 -.658E-03 -.155E-03 0.237E-03 0.432E+02 -.674E+02 0.124E+02 -.479E+02 0.733E+02 -.152E+02 0.468E+01 -.589E+01 0.285E+01 -.658E-03 0.155E-03 0.237E-03 -.432E+02 -.674E+02 -.124E+02 0.479E+02 0.733E+02 0.152E+02 -.468E+01 -.589E+01 -.285E+01 0.658E-03 0.155E-03 -.237E-03 -.111E+01 0.805E+02 -.486E+01 0.164E+01 -.881E+02 0.451E+01 -.561E+00 0.764E+01 0.340E+00 0.840E-05 -.431E-04 0.198E-03 0.111E+01 0.805E+02 0.486E+01 -.164E+01 -.881E+02 -.451E+01 0.561E+00 0.764E+01 -.340E+00 -.841E-05 -.431E-04 -.198E-03 0.111E+01 -.805E+02 0.486E+01 -.164E+01 0.881E+02 -.451E+01 0.561E+00 -.764E+01 -.340E+00 -.840E-05 0.431E-04 -.198E-03 -.111E+01 -.805E+02 -.486E+01 0.164E+01 0.881E+02 0.451E+01 -.561E+00 -.764E+01 0.340E+00 0.841E-05 0.431E-04 0.198E-03 0.427E+02 -.106E+02 0.221E+02 -.492E+02 0.123E+02 -.261E+02 0.645E+01 -.173E+01 0.398E+01 0.122E-03 -.189E-03 0.437E-03 -.427E+02 -.106E+02 -.221E+02 0.492E+02 0.123E+02 0.261E+02 -.645E+01 -.173E+01 -.398E+01 -.122E-03 -.189E-03 -.437E-03 -.427E+02 0.106E+02 -.221E+02 0.492E+02 -.123E+02 0.261E+02 -.645E+01 0.173E+01 -.398E+01 -.122E-03 0.189E-03 -.437E-03 0.427E+02 0.106E+02 0.221E+02 -.492E+02 -.123E+02 -.261E+02 0.645E+01 0.173E+01 0.398E+01 0.122E-03 0.189E-03 0.437E-03 -.595E+02 0.531E-05 0.176E+02 0.665E+02 -.163E-12 -.202E+02 -.698E+01 0.000E+00 0.261E+01 0.287E-03 -.547E-07 0.200E-03 0.595E+02 -.531E-05 -.176E+02 -.665E+02 0.371E-13 0.202E+02 0.698E+01 0.000E+00 -.261E+01 -.287E-03 0.547E-07 -.200E-03 0.130E+02 0.162E-05 -.801E+02 -.134E+02 0.325E-13 0.883E+02 0.409E+00 0.000E+00 -.810E+01 0.423E-04 -.388E-08 -.392E-04 -.130E+02 -.162E-05 0.801E+02 0.134E+02 -.996E-13 -.883E+02 -.409E+00 0.000E+00 0.810E+01 -.423E-04 0.388E-08 0.392E-04 ----------------------------------------------------------------------------------------------- -.842E-10 0.389E-10 -.275E-09 0.323E-12 -.566E-12 -.355E-12 0.249E-13 0.160E-13 0.124E-13 0.134E-10 -.501E-10 0.938E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35207 0.00000 3.85852 -0.006951 -0.000000 0.003370 5.47541 0.00000 5.52072 0.006951 -0.000000 -0.003370 2.96992 0.00000 8.96781 0.003846 -0.000000 -0.014374 15.85756 0.00000 0.41143 -0.003846 -0.000000 0.014374 22.79981 4.93235 7.86336 0.005635 -0.001722 0.003844 15.70462 4.93235 1.43249 -0.005635 -0.001722 -0.003844 5.86615 3.09107 1.47418 -0.005635 0.001722 -0.003844 12.96133 3.09107 7.90505 0.005635 0.001722 0.003844 9.41374 0.00000 4.68962 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.49450 4.01171 4.71046 -0.000000 -0.000000 0.000000 14.33298 4.01171 4.66877 -0.000000 -0.000000 0.000000 19.47321 3.99576 2.20737 -0.009556 -0.013010 0.003872 19.03122 3.99576 7.08848 0.009556 -0.013010 -0.003872 9.19274 4.02767 7.13017 0.009556 0.013010 -0.003872 9.63474 4.02767 2.24906 -0.009556 0.013010 0.003872 21.12490 5.31356 4.81370 0.019525 -0.001681 -0.001880 17.37953 5.31356 4.48216 -0.019525 -0.001681 0.001880 7.54106 2.70986 4.52385 -0.019525 0.001681 0.001880 11.28642 2.70986 4.85539 0.019525 0.001681 -0.001880 16.89506 2.73401 9.23216 -0.016527 -0.040732 0.018845 21.60937 2.73401 0.06369 0.016527 -0.040732 -0.018845 11.77090 5.28942 0.10538 0.016527 0.040732 -0.018845 7.05658 5.28942 9.27385 -0.016527 0.040732 0.018845 3.74541 0.00000 2.73302 0.010777 -0.000000 -0.009439 15.08207 0.00000 6.64621 -0.010777 -0.000000 0.009439 2.14227 0.00000 5.97332 0.012840 -0.000000 -0.010673 16.68521 0.00000 3.40592 -0.012840 -0.000000 0.010673 23.16918 6.25144 1.14303 -0.007134 0.000378 0.005805 15.33525 6.25144 8.15282 0.007134 0.000378 -0.005805 5.49678 1.77198 8.19451 0.007134 -0.000378 -0.005805 13.33070 1.77198 1.18473 -0.007134 -0.000378 0.005805 20.28011 3.84421 8.65906 0.007618 0.008341 -0.005492 18.22432 3.84421 0.63679 -0.007618 0.008341 0.005492 8.38584 4.17922 0.67848 -0.007618 -0.008341 0.005492 10.44164 4.17922 8.70075 0.007618 -0.008341 -0.005492 20.68033 4.17865 3.96240 -0.006056 -0.012616 -0.016512 17.82410 4.17865 5.33346 0.006056 -0.012616 0.016512 7.98563 3.84477 5.37515 0.006056 0.012616 0.016512 10.84185 3.84477 4.00409 -0.006056 0.012616 -0.016512 20.55998 5.17930 6.16761 -0.007245 -0.005656 -0.004376 17.94445 5.17930 3.12825 0.007245 -0.005656 0.004376 8.10597 2.84413 3.16994 0.007245 0.005656 0.004376 10.72151 2.84413 6.20930 -0.007245 0.005656 -0.004376 20.69276 6.60620 4.18292 -0.005249 0.017289 0.000251 17.81167 6.60620 5.11293 0.005249 0.017289 -0.000251 7.97320 1.41723 5.15462 0.005249 -0.017289 -0.000251 10.85428 1.41723 4.22461 -0.005249 -0.017289 0.000251 20.25247 1.43525 8.99515 0.012780 0.019080 0.012918 18.25196 1.43525 0.30070 -0.012780 0.019080 -0.012918 8.41349 6.58817 0.34239 -0.012780 -0.019080 -0.012918 10.41400 6.58817 9.03684 0.012780 -0.019080 0.012918 21.09329 2.96541 1.45363 -0.012563 -0.004052 0.003190 17.41114 2.96541 7.84222 0.012563 -0.004052 -0.003190 7.57267 5.05802 7.88391 0.012563 0.004052 -0.003190 11.25481 5.05802 1.49533 -0.012563 0.004052 0.003190 22.61123 5.36179 4.89338 0.008951 0.013485 -0.002010 15.89321 5.36179 4.40247 -0.008951 0.013485 0.002010 6.05473 2.66164 4.44416 -0.008951 -0.013485 0.002010 12.77275 2.66164 4.93507 0.008951 -0.013485 -0.002010 3.40583 2.70511 0.15897 -0.022155 0.011828 0.005807 15.42165 2.70511 9.22027 0.022155 0.011828 -0.005807 25.26013 5.31831 9.17858 0.022155 -0.011828 -0.005807 13.24431 5.31831 0.11727 -0.022155 -0.011828 0.005807 0.58610 0.00000 2.00180 -0.024893 -0.000000 -0.023886 18.24138 0.00000 7.37743 0.024893 -0.000000 0.023886 9.96832 0.00000 6.64385 -0.003741 -0.000000 0.003180 8.85916 0.00000 2.73539 0.003741 -0.000000 -0.003180 3.63848 2.74151 6.11503 0.012175 0.015459 0.013272 15.18900 2.74151 3.26420 -0.012175 0.015459 -0.013272 25.02747 5.28192 3.22251 -0.012175 -0.015459 -0.013272 13.47696 5.28192 6.07334 0.012175 -0.015459 0.013272 20.18977 5.82732 1.56254 -0.006617 -0.010852 0.005631 18.31466 5.82732 7.73332 0.006617 -0.010852 -0.005631 8.47619 2.19611 7.77501 0.006617 0.010852 -0.005631 10.35129 2.19611 1.60423 -0.006617 0.010852 0.005631 19.81436 2.39260 6.02746 0.005417 -0.006623 0.021792 18.69007 2.39260 3.26839 -0.005417 -0.006623 -0.021792 8.85160 5.63083 3.31008 -0.005417 0.006623 -0.021792 9.97588 5.63083 6.06916 0.005417 0.006623 0.021792 3.57870 3.00586 3.20012 0.006052 0.005056 0.006213 15.24878 3.00586 6.17911 -0.006052 0.005056 -0.006213 25.08726 5.01757 6.13742 -0.006052 -0.005056 -0.006213 13.41717 5.01757 3.15843 0.006052 -0.005056 0.006213 12.31217 0.00000 7.81018 -0.012771 -0.000000 0.016246 6.51532 0.00000 1.56906 0.012771 -0.000000 -0.016246 1.53004 0.00000 2.27176 0.001946 -0.000000 0.019130 17.29744 0.00000 7.10748 -0.001946 -0.000000 -0.019130 0.05611 0.00000 2.81430 -0.016161 -0.000000 0.028536 18.77137 0.00000 6.56494 0.016161 -0.000000 -0.028536 10.90279 0.00000 6.99556 -0.008365 -0.000000 0.022100 7.92469 0.00000 2.38367 0.008365 -0.000000 -0.022100 9.40478 0.00000 7.43598 0.007697 -0.000000 -0.008024 9.42270 0.00000 1.94325 -0.007697 -0.000000 0.008024 4.25690 2.44345 6.85391 -0.015226 0.000952 -0.022558 14.57058 2.44345 2.52533 0.015226 0.000952 0.022558 24.40906 5.57998 2.48364 0.015226 -0.000952 0.022558 14.09538 5.57998 6.81222 -0.015226 -0.000952 -0.022558 3.06912 1.95791 5.92268 -0.012491 -0.001057 0.001064 15.75836 1.95791 3.45656 0.012491 -0.001057 -0.001064 25.59683 6.06551 3.41487 0.012491 0.001057 -0.001064 12.90760 6.06551 5.88099 -0.012491 0.001057 0.001064 21.09105 5.79756 1.15555 0.003689 -0.004290 -0.025325 17.41338 5.79756 8.14031 -0.003689 -0.004290 0.025325 7.57491 2.22587 8.18200 -0.003689 0.004290 0.025325 11.25257 2.22587 1.19724 0.003689 0.004290 -0.025325 20.34686 6.27629 2.42825 0.008237 0.010204 -0.005926 18.15758 6.27629 6.86761 -0.008237 0.010204 0.005926 8.31910 1.74713 6.90930 -0.008237 -0.010204 0.005926 10.50838 1.74713 2.46994 0.008237 -0.010204 -0.005926 20.21267 2.70714 5.18480 0.005100 0.000086 -0.009205 18.29176 2.70714 4.11106 -0.005100 0.000086 0.009205 8.45329 5.31628 4.15275 -0.005100 -0.000086 0.009205 10.37419 5.31628 5.22649 0.005100 -0.000086 -0.009205 20.40206 1.67901 6.36147 -0.019265 0.014369 0.006927 18.10237 1.67901 2.93438 0.019265 0.014369 -0.006927 8.26390 6.34441 2.97607 0.019265 -0.014369 -0.006927 10.56358 6.34441 6.40317 -0.019265 -0.014369 0.006927 3.64336 2.01889 3.15046 -0.001158 0.006750 0.002284 15.18412 2.01889 6.22878 0.001158 0.006750 -0.002284 25.02260 6.00454 6.18709 0.001158 -0.006750 -0.002284 13.48183 6.00454 3.10876 -0.001158 -0.006750 0.002284 22.43056 3.21365 2.60737 -0.009435 -0.011864 0.000515 16.07387 3.21365 6.68848 0.009435 -0.011864 -0.000515 6.23540 4.80978 6.73018 0.009435 0.011864 -0.000515 12.59208 4.80978 2.64906 -0.009435 0.011864 0.000515 13.25400 0.00000 7.49307 0.006917 -0.000000 0.004703 5.57348 0.00000 1.88617 -0.006917 -0.000000 -0.004703 12.29387 0.00000 8.79157 -0.004413 -0.000000 0.005690 6.53361 0.00000 0.58767 0.004413 -0.000000 -0.005690 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3083318041 eV energy without entropy= -689.3083318041 energy(sigma->0) = -689.30833180 d Force = 0.3806123E-04[-0.677E-06, 0.768E-04] d Energy = 0.3204414E-04 0.602E-05 d Force =-0.9459815E-01[-0.948E-01,-0.944E-01] d Ewald =-0.2135020E-01-0.732E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1731927E-03 (-0.2375936E-01) number of electron 560.0000044 magnetization augmentation part 35.1276495 magnetization free energy = -0.676725461905E+03 energy without entropy= -0.676725461905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4303370E-03 (-0.4831996E-03) number of electron 560.0000044 magnetization augmentation part 35.1282061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9569 0.9569 free energy = -0.676725892242E+03 energy without entropy= -0.676725892242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3022997E-04 (-0.8510694E-05) number of electron 560.0000044 magnetization augmentation part 35.1284048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5413 1.0205 2.0621 free energy = -0.676725862012E+03 energy without entropy= -0.676725862012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3634239E-05 (-0.7807276E-05) number of electron 560.0000044 magnetization augmentation part 35.1284048 magnetization free energy = -0.676725858377E+03 energy without entropy= -0.676725858377E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3910 2 -35.3910 3 -34.8656 4 -34.8656 5 -34.8165 6 -34.8165 7 -34.8165 8 -34.8165 9 -39.0005 10 -38.7590 11 -38.9001 12 -38.9001 13 -38.8641 14 -38.8641 15 -38.8641 16 -38.8641 17 -95.1150 18 -95.1150 19 -95.1150 20 -95.1150 21 -94.6122 22 -94.6122 23 -94.6122 24 -94.6122 25 -93.8002 26 -93.8002 27 -93.5192 28 -93.5192 29 -93.1300 30 -93.1300 31 -93.1300 32 -93.1300 33 -74.2185 34 -74.2185 35 -74.2185 36 -74.2185 37 -74.6758 38 -74.6758 39 -74.6758 40 -74.6758 41 -74.5642 42 -74.5642 43 -74.5642 44 -74.5642 45 -74.8079 46 -74.8078 47 -74.8079 48 -74.8078 49 -74.2332 50 -74.2332 51 -74.2332 52 -74.2332 53 -74.3113 54 -74.3113 55 -74.3113 56 -74.3113 57 -74.6911 58 -74.6911 59 -74.6911 60 -74.6911 61 -73.9604 62 -73.9604 63 -73.9604 64 -73.9604 65 -74.9897 66 -74.9897 67 -74.7967 68 -74.7967 69 -75.0686 70 -75.0686 71 -75.0686 72 -75.0686 73 -74.6673 74 -74.6673 75 -74.6673 76 -74.6673 77 -75.1035 78 -75.1035 79 -75.1035 80 -75.1035 81 -74.9377 82 -74.9376 83 -74.9377 84 -74.9376 85 -75.0467 86 -75.0467 87 -38.5270 88 -38.5270 89 -38.9579 90 -38.9579 91 -37.9587 92 -37.9587 93 -38.8458 94 -38.8458 95 -38.1330 96 -38.1329 97 -38.1330 98 -38.1329 99 -38.6492 100 -38.6493 101 -38.6492 102 -38.6493 103 -38.0425 104 -38.0425 105 -38.0425 106 -38.0425 107 -38.3187 108 -38.3188 109 -38.3187 110 -38.3188 111 -38.6619 112 -38.6619 113 -38.6619 114 -38.6619 115 -38.6531 116 -38.6531 117 -38.6531 118 -38.6531 119 -38.4377 120 -38.4378 121 -38.4377 122 -38.4378 123 -38.1799 124 -38.1799 125 -38.1799 126 -38.1799 127 -38.5159 128 -38.5159 129 -38.7159 130 -38.7159 E-fermi : -0.0616 XC(G=0): -8.6415 alpha+bet : -7.8892 Fermi energy: -0.0615592832 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1123 2.00000 2 -28.1123 2.00000 3 -27.6117 2.00000 4 -27.6116 2.00000 5 -27.5559 2.00000 6 -27.5558 2.00000 7 -27.5492 2.00000 8 -27.5492 2.00000 9 -23.5799 2.00000 10 -23.5699 2.00000 11 -23.5047 2.00000 12 -23.5012 2.00000 13 -23.0415 2.00000 14 -23.0365 2.00000 15 -22.9843 2.00000 16 -22.9798 2.00000 17 -19.9222 2.00000 18 -19.9003 2.00000 19 -19.8555 2.00000 20 -19.8443 2.00000 21 -19.7974 2.00000 22 -19.7948 2.00000 23 -19.7625 2.00000 24 -19.7190 2.00000 25 -19.6774 2.00000 26 -19.6728 2.00000 27 -19.6689 2.00000 28 -19.6363 2.00000 29 -19.6281 2.00000 30 -19.6251 2.00000 31 -19.5819 2.00000 32 -19.5790 2.00000 33 -19.5618 2.00000 34 -19.5577 2.00000 35 -19.5417 2.00000 36 -19.5039 2.00000 37 -19.3711 2.00000 38 -19.3538 2.00000 39 -19.3270 2.00000 40 -19.3158 2.00000 41 -19.3127 2.00000 42 -19.3066 2.00000 43 -19.2586 2.00000 44 -19.2521 2.00000 45 -19.2417 2.00000 46 -19.2347 2.00000 47 -19.2025 2.00000 48 -19.1993 2.00000 49 -19.1553 2.00000 50 -19.1421 2.00000 51 -18.9022 2.00000 52 -18.8601 2.00000 53 -18.8400 2.00000 54 -18.8233 2.00000 55 -18.8125 2.00000 56 -18.7976 2.00000 57 -18.7762 2.00000 58 -18.7751 2.00000 59 -18.7359 2.00000 60 -18.7246 2.00000 61 -18.6838 2.00000 62 -18.6682 2.00000 63 -13.4734 2.00000 64 -13.4723 2.00000 65 -13.1285 2.00000 66 -13.1259 2.00000 67 -12.9051 2.00000 68 -12.9020 2.00000 69 -12.7639 2.00000 70 -12.7614 2.00000 71 -11.6328 2.00000 72 -11.6324 2.00000 73 -11.6115 2.00000 74 -11.6092 2.00000 75 -11.5745 2.00000 76 -11.5743 2.00000 77 -11.1710 2.00000 78 -11.1633 2.00000 79 -11.1495 2.00000 80 -11.1423 2.00000 81 -11.1288 2.00000 82 -11.1271 2.00000 83 -11.1202 2.00000 84 -11.1092 2.00000 85 -11.0997 2.00000 86 -11.0942 2.00000 87 -11.0773 2.00000 88 -11.0742 2.00000 89 -11.0511 2.00000 90 -11.0483 2.00000 91 -11.0478 2.00000 92 -11.0460 2.00000 93 -11.0366 2.00000 94 -11.0352 2.00000 95 -9.5902 2.00000 96 -9.4060 2.00000 97 -9.3524 2.00000 98 -9.1792 2.00000 99 -8.9810 2.00000 100 -8.7462 2.00000 101 -8.7419 2.00000 102 -8.6216 2.00000 103 -8.0640 2.00000 104 -7.9820 2.00000 105 -7.7879 2.00000 106 -7.7676 2.00000 107 -7.7575 2.00000 108 -7.7459 2.00000 109 -7.6826 2.00000 110 -7.6685 2.00000 111 -7.5651 2.00000 112 -7.5547 2.00000 113 -7.5081 2.00000 114 -7.5037 2.00000 115 -7.4880 2.00000 116 -7.4637 2.00000 117 -7.4228 2.00000 118 -7.4204 2.00000 119 -7.3898 2.00000 120 -7.2824 2.00000 121 -7.2751 2.00000 122 -7.2400 2.00000 123 -7.1597 2.00000 124 -7.1304 2.00000 125 -7.0682 2.00000 126 -7.0168 2.00000 127 -6.9903 2.00000 128 -6.8396 2.00000 129 -6.8391 2.00000 130 -6.7316 2.00000 131 -6.6968 2.00000 132 -6.6786 2.00000 133 -6.6697 2.00000 134 -6.6142 2.00000 135 -6.5693 2.00000 136 -6.5580 2.00000 137 -6.4161 2.00000 138 -6.3519 2.00000 139 -6.2716 2.00000 140 -6.2597 2.00000 141 -6.2377 2.00000 142 -6.1149 2.00000 143 -6.1143 2.00000 144 -6.1077 2.00000 145 -5.9001 2.00000 146 -5.8909 2.00000 147 -5.7150 2.00000 148 -5.6785 2.00000 149 -5.4388 2.00000 150 -5.3898 2.00000 151 -5.2360 2.00000 152 -5.2041 2.00000 153 -5.0216 2.00000 154 -4.9457 2.00000 155 -4.9424 2.00000 156 -4.8057 2.00000 157 -4.7958 2.00000 158 -4.7513 2.00000 159 -4.6544 2.00000 160 -4.6389 2.00000 161 -4.6113 2.00000 162 -4.5491 2.00000 163 -4.5142 2.00000 164 -4.4812 2.00000 165 -4.3498 2.00000 166 -4.3421 2.00000 167 -4.1520 2.00000 168 -4.1328 2.00000 169 -3.9065 2.00000 170 -3.7996 2.00000 171 -3.7994 2.00000 172 -3.7786 2.00000 173 -3.7035 2.00000 174 -3.6807 2.00000 175 -3.6136 2.00000 176 -3.5612 2.00000 177 -3.4938 2.00000 178 -3.4611 2.00000 179 -3.4593 2.00000 180 -3.3940 2.00000 181 -3.3362 2.00000 182 -3.2868 2.00000 183 -3.2723 2.00000 184 -3.2431 2.00000 185 -3.2336 2.00000 186 -3.2263 2.00000 187 -3.1852 2.00000 188 -3.1706 2.00000 189 -3.0981 2.00000 190 -3.0964 2.00000 191 -3.0940 2.00000 192 -3.0181 2.00000 193 -2.9462 2.00000 194 -2.9456 2.00000 195 -2.8803 2.00000 196 -2.8521 2.00000 197 -2.8372 2.00000 198 -2.8135 2.00000 199 -2.7721 2.00000 200 -2.7432 2.00000 201 -2.7330 2.00000 202 -2.7101 2.00000 203 -2.5582 2.00000 204 -2.5143 2.00000 205 -2.5135 2.00000 206 -2.4821 2.00000 207 -2.4790 2.00000 208 -2.4671 2.00000 209 -2.3745 2.00000 210 -2.3420 2.00000 211 -2.3283 2.00000 212 -2.3230 2.00000 213 -2.2782 2.00000 214 -2.2462 2.00000 215 -2.2410 2.00000 216 -2.1987 2.00000 217 -2.1578 2.00000 218 -2.1185 2.00000 219 -2.0013 2.00000 220 -1.9703 2.00000 221 -1.9419 2.00000 222 -1.8997 2.00000 223 -1.8245 2.00000 224 -1.8157 2.00000 225 -1.7959 2.00000 226 -1.7927 2.00000 227 -1.7614 2.00000 228 -1.6585 2.00000 229 -1.6511 2.00000 230 -1.6436 2.00000 231 -1.5924 2.00000 232 -1.5800 2.00000 233 -1.5537 2.00000 234 -1.5456 2.00000 235 -1.4340 2.00000 236 -1.4238 2.00000 237 -1.3934 2.00000 238 -1.3855 2.00000 239 -1.3618 2.00000 240 -1.3458 2.00000 241 -1.3247 2.00000 242 -1.3122 2.00000 243 -1.2979 2.00000 244 -1.2904 2.00000 245 -1.2486 2.00000 246 -1.2315 2.00000 247 -1.2182 2.00000 248 -1.1948 2.00000 249 -1.1668 2.00000 250 -1.1479 2.00000 251 -1.1068 2.00000 252 -1.0780 2.00000 253 -1.0752 2.00000 254 -1.0685 2.00000 255 -1.0351 2.00000 256 -0.9921 2.00000 257 -0.9810 2.00000 258 -0.9390 2.00000 259 -0.9351 2.00000 260 -0.9160 2.00000 261 -0.8975 2.00000 262 -0.8898 2.00000 263 -0.8871 2.00000 264 -0.8827 2.00000 265 -0.8514 2.00000 266 -0.8333 2.00000 267 -0.7809 2.00000 268 -0.7344 2.00000 269 -0.7073 2.00000 270 -0.6623 2.00000 271 -0.6487 2.00000 272 -0.6362 2.00000 273 -0.6200 2.00000 274 -0.6115 2.00000 275 -0.5772 2.00000 276 -0.5561 2.00000 277 -0.4691 2.00000 278 -0.4662 2.00000 279 -0.3733 2.00000 280 -0.3337 2.00000 281 4.6514 0.00000 282 5.7816 0.00000 283 5.9279 0.00000 284 6.3803 0.00000 285 6.3980 0.00000 286 6.5364 0.00000 287 6.5491 0.00000 288 6.6742 0.00000 289 6.8357 0.00000 290 6.8890 0.00000 291 7.0925 0.00000 292 7.1379 0.00000 293 7.1828 0.00000 294 7.2345 0.00000 295 7.2712 0.00000 296 7.3240 0.00000 297 7.3564 0.00000 298 7.3975 0.00000 299 7.6439 0.00000 300 7.6939 0.00000 301 7.7225 0.00000 302 7.7309 0.00000 303 7.7400 0.00000 304 7.7711 0.00000 305 7.7912 0.00000 306 7.8523 0.00000 307 7.8747 0.00000 308 7.9010 0.00000 309 7.9109 0.00000 310 7.9462 0.00000 311 7.9620 0.00000 312 7.9679 0.00000 313 7.9988 0.00000 314 8.0461 0.00000 315 8.1038 0.00000 316 8.1039 0.00000 317 8.1199 0.00000 318 8.1705 0.00000 319 8.1867 0.00000 320 8.1970 0.00000 321 8.2452 0.00000 322 8.2819 0.00000 323 8.3074 0.00000 324 8.4212 0.00000 325 8.4290 0.00000 326 8.4326 0.00000 327 8.4338 0.00000 328 8.4393 0.00000 329 8.5315 0.00000 330 8.5460 0.00000 331 8.6261 0.00000 332 8.6394 0.00000 333 8.6436 0.00000 334 8.6950 0.00000 335 8.7081 0.00000 336 8.7710 0.00000 337 8.8146 0.00000 338 8.8349 0.00000 339 8.9067 0.00000 340 8.9225 0.00000 341 8.9254 0.00000 342 8.9558 0.00000 343 8.9983 0.00000 344 9.0237 0.00000 345 9.0360 0.00000 346 9.1045 0.00000 347 9.1182 0.00000 348 9.1321 0.00000 349 9.1636 0.00000 350 9.1863 0.00000 351 9.2080 0.00000 352 9.2326 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1123 2.00000 2 -28.1123 2.00000 3 -27.6116 2.00000 4 -27.6116 2.00000 5 -27.5558 2.00000 6 -27.5558 2.00000 7 -27.5492 2.00000 8 -27.5492 2.00000 9 -23.5791 2.00000 10 -23.5707 2.00000 11 -23.5055 2.00000 12 -23.5003 2.00000 13 -23.0421 2.00000 14 -23.0359 2.00000 15 -22.9836 2.00000 16 -22.9805 2.00000 17 -19.9166 2.00000 18 -19.9074 2.00000 19 -19.8526 2.00000 20 -19.8435 2.00000 21 -19.7974 2.00000 22 -19.7965 2.00000 23 -19.7604 2.00000 24 -19.7263 2.00000 25 -19.6748 2.00000 26 -19.6737 2.00000 27 -19.6630 2.00000 28 -19.6338 2.00000 29 -19.6329 2.00000 30 -19.6229 2.00000 31 -19.5877 2.00000 32 -19.5812 2.00000 33 -19.5586 2.00000 34 -19.5565 2.00000 35 -19.5417 2.00000 36 -19.5030 2.00000 37 -19.3705 2.00000 38 -19.3542 2.00000 39 -19.3272 2.00000 40 -19.3142 2.00000 41 -19.3125 2.00000 42 -19.3079 2.00000 43 -19.2552 2.00000 44 -19.2501 2.00000 45 -19.2492 2.00000 46 -19.2351 2.00000 47 -19.2032 2.00000 48 -19.1956 2.00000 49 -19.1520 2.00000 50 -19.1460 2.00000 51 -18.9020 2.00000 52 -18.8606 2.00000 53 -18.8399 2.00000 54 -18.8239 2.00000 55 -18.8127 2.00000 56 -18.7967 2.00000 57 -18.7763 2.00000 58 -18.7745 2.00000 59 -18.7361 2.00000 60 -18.7247 2.00000 61 -18.6841 2.00000 62 -18.6681 2.00000 63 -13.4731 2.00000 64 -13.4726 2.00000 65 -13.1286 2.00000 66 -13.1256 2.00000 67 -12.9039 2.00000 68 -12.9034 2.00000 69 -12.7628 2.00000 70 -12.7623 2.00000 71 -11.6331 2.00000 72 -11.6326 2.00000 73 -11.6108 2.00000 74 -11.6099 2.00000 75 -11.5744 2.00000 76 -11.5743 2.00000 77 -11.1679 2.00000 78 -11.1677 2.00000 79 -11.1470 2.00000 80 -11.1466 2.00000 81 -11.1240 2.00000 82 -11.1233 2.00000 83 -11.1196 2.00000 84 -11.1185 2.00000 85 -11.0954 2.00000 86 -11.0951 2.00000 87 -11.0760 2.00000 88 -11.0760 2.00000 89 -11.0503 2.00000 90 -11.0500 2.00000 91 -11.0470 2.00000 92 -11.0470 2.00000 93 -11.0358 2.00000 94 -11.0357 2.00000 95 -9.5842 2.00000 96 -9.4155 2.00000 97 -9.3478 2.00000 98 -9.1919 2.00000 99 -8.9431 2.00000 100 -8.7917 2.00000 101 -8.7324 2.00000 102 -8.6141 2.00000 103 -8.0366 2.00000 104 -8.0112 2.00000 105 -7.7980 2.00000 106 -7.7777 2.00000 107 -7.7357 2.00000 108 -7.7205 2.00000 109 -7.6953 2.00000 110 -7.6342 2.00000 111 -7.6129 2.00000 112 -7.5461 2.00000 113 -7.5410 2.00000 114 -7.5252 2.00000 115 -7.4640 2.00000 116 -7.4345 2.00000 117 -7.4142 2.00000 118 -7.4069 2.00000 119 -7.3830 2.00000 120 -7.3221 2.00000 121 -7.2642 2.00000 122 -7.2129 2.00000 123 -7.1731 2.00000 124 -7.1457 2.00000 125 -7.0520 2.00000 126 -7.0177 2.00000 127 -6.9670 2.00000 128 -6.9661 2.00000 129 -6.7924 2.00000 130 -6.7262 2.00000 131 -6.6806 2.00000 132 -6.6714 2.00000 133 -6.6476 2.00000 134 -6.6103 2.00000 135 -6.5672 2.00000 136 -6.5549 2.00000 137 -6.4385 2.00000 138 -6.3439 2.00000 139 -6.2784 2.00000 140 -6.2521 2.00000 141 -6.2484 2.00000 142 -6.1190 2.00000 143 -6.1111 2.00000 144 -6.1071 2.00000 145 -5.9083 2.00000 146 -5.8834 2.00000 147 -5.7073 2.00000 148 -5.6848 2.00000 149 -5.4208 2.00000 150 -5.4012 2.00000 151 -5.2612 2.00000 152 -5.2024 2.00000 153 -5.0005 2.00000 154 -4.9787 2.00000 155 -4.8675 2.00000 156 -4.8257 2.00000 157 -4.7551 2.00000 158 -4.7278 2.00000 159 -4.7112 2.00000 160 -4.6529 2.00000 161 -4.6308 2.00000 162 -4.5468 2.00000 163 -4.4931 2.00000 164 -4.4891 2.00000 165 -4.3605 2.00000 166 -4.3486 2.00000 167 -4.1586 2.00000 168 -4.1288 2.00000 169 -3.9206 2.00000 170 -3.8099 2.00000 171 -3.7894 2.00000 172 -3.7642 2.00000 173 -3.6959 2.00000 174 -3.6861 2.00000 175 -3.6193 2.00000 176 -3.5824 2.00000 177 -3.4801 2.00000 178 -3.4750 2.00000 179 -3.4563 2.00000 180 -3.4097 2.00000 181 -3.3313 2.00000 182 -3.2916 2.00000 183 -3.2656 2.00000 184 -3.2478 2.00000 185 -3.1992 2.00000 186 -3.1983 2.00000 187 -3.1753 2.00000 188 -3.1487 2.00000 189 -3.1434 2.00000 190 -3.1012 2.00000 191 -3.0781 2.00000 192 -3.0120 2.00000 193 -2.9587 2.00000 194 -2.9397 2.00000 195 -2.9266 2.00000 196 -2.8562 2.00000 197 -2.8352 2.00000 198 -2.7834 2.00000 199 -2.7549 2.00000 200 -2.7495 2.00000 201 -2.7440 2.00000 202 -2.6935 2.00000 203 -2.5278 2.00000 204 -2.5173 2.00000 205 -2.5109 2.00000 206 -2.4985 2.00000 207 -2.4781 2.00000 208 -2.4748 2.00000 209 -2.3863 2.00000 210 -2.3454 2.00000 211 -2.3227 2.00000 212 -2.3167 2.00000 213 -2.2733 2.00000 214 -2.2467 2.00000 215 -2.2410 2.00000 216 -2.2040 2.00000 217 -2.1501 2.00000 218 -2.1280 2.00000 219 -1.9898 2.00000 220 -1.9715 2.00000 221 -1.9488 2.00000 222 -1.9449 2.00000 223 -1.8394 2.00000 224 -1.8209 2.00000 225 -1.7861 2.00000 226 -1.7708 2.00000 227 -1.7143 2.00000 228 -1.6827 2.00000 229 -1.6556 2.00000 230 -1.6536 2.00000 231 -1.5797 2.00000 232 -1.5738 2.00000 233 -1.5702 2.00000 234 -1.5133 2.00000 235 -1.4711 2.00000 236 -1.4068 2.00000 237 -1.3934 2.00000 238 -1.3829 2.00000 239 -1.3543 2.00000 240 -1.3484 2.00000 241 -1.3415 2.00000 242 -1.3219 2.00000 243 -1.2857 2.00000 244 -1.2684 2.00000 245 -1.2552 2.00000 246 -1.2511 2.00000 247 -1.1966 2.00000 248 -1.1930 2.00000 249 -1.1791 2.00000 250 -1.1264 2.00000 251 -1.1040 2.00000 252 -1.1034 2.00000 253 -1.0844 2.00000 254 -1.0628 2.00000 255 -1.0484 2.00000 256 -0.9879 2.00000 257 -0.9715 2.00000 258 -0.9419 2.00000 259 -0.9380 2.00000 260 -0.9209 2.00000 261 -0.9124 2.00000 262 -0.9013 2.00000 263 -0.8899 2.00000 264 -0.8844 2.00000 265 -0.8126 2.00000 266 -0.8107 2.00000 267 -0.7875 2.00000 268 -0.7268 2.00000 269 -0.6970 2.00000 270 -0.6617 2.00000 271 -0.6561 2.00000 272 -0.6401 2.00000 273 -0.6307 2.00000 274 -0.6193 2.00000 275 -0.5719 2.00000 276 -0.5672 2.00000 277 -0.5150 2.00000 278 -0.3920 2.00000 279 -0.3850 2.00000 280 -0.3587 2.00000 281 5.0300 0.00000 282 5.1357 0.00000 283 6.1004 0.00000 284 6.1427 0.00000 285 6.5097 0.00000 286 6.5357 0.00000 287 6.5471 0.00000 288 6.7520 0.00000 289 6.9303 0.00000 290 7.0716 0.00000 291 7.0777 0.00000 292 7.1272 0.00000 293 7.2453 0.00000 294 7.2662 0.00000 295 7.3041 0.00000 296 7.3650 0.00000 297 7.3915 0.00000 298 7.5407 0.00000 299 7.5414 0.00000 300 7.6001 0.00000 301 7.6377 0.00000 302 7.6748 0.00000 303 7.7403 0.00000 304 7.7530 0.00000 305 7.7995 0.00000 306 7.8022 0.00000 307 7.8438 0.00000 308 7.8852 0.00000 309 7.8995 0.00000 310 7.9153 0.00000 311 7.9537 0.00000 312 7.9597 0.00000 313 8.0265 0.00000 314 8.0303 0.00000 315 8.0615 0.00000 316 8.0810 0.00000 317 8.1612 0.00000 318 8.1882 0.00000 319 8.2105 0.00000 320 8.2528 0.00000 321 8.2659 0.00000 322 8.2892 0.00000 323 8.3416 0.00000 324 8.3461 0.00000 325 8.3748 0.00000 326 8.4046 0.00000 327 8.4169 0.00000 328 8.4392 0.00000 329 8.5032 0.00000 330 8.5346 0.00000 331 8.5800 0.00000 332 8.5834 0.00000 333 8.6470 0.00000 334 8.7315 0.00000 335 8.7371 0.00000 336 8.8215 0.00000 337 8.8271 0.00000 338 8.8442 0.00000 339 8.8577 0.00000 340 8.9337 0.00000 341 8.9583 0.00000 342 8.9593 0.00000 343 8.9834 0.00000 344 8.9944 0.00000 345 9.0368 0.00000 346 9.0673 0.00000 347 9.1409 0.00000 348 9.1657 0.00000 349 9.1997 0.00000 350 9.2227 0.00000 351 9.2292 0.00000 352 9.2467 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1123 2.00000 2 -28.1123 2.00000 3 -27.6117 2.00000 4 -27.6116 2.00000 5 -27.5559 2.00000 6 -27.5558 2.00000 7 -27.5492 2.00000 8 -27.5492 2.00000 9 -23.5783 2.00000 10 -23.5715 2.00000 11 -23.5064 2.00000 12 -23.4995 2.00000 13 -23.0426 2.00000 14 -23.0354 2.00000 15 -22.9831 2.00000 16 -22.9811 2.00000 17 -19.9239 2.00000 18 -19.8976 2.00000 19 -19.8535 2.00000 20 -19.8434 2.00000 21 -19.7990 2.00000 22 -19.7963 2.00000 23 -19.7572 2.00000 24 -19.7315 2.00000 25 -19.6801 2.00000 26 -19.6650 2.00000 27 -19.6625 2.00000 28 -19.6337 2.00000 29 -19.6332 2.00000 30 -19.6295 2.00000 31 -19.5860 2.00000 32 -19.5814 2.00000 33 -19.5573 2.00000 34 -19.5557 2.00000 35 -19.5435 2.00000 36 -19.5020 2.00000 37 -19.3677 2.00000 38 -19.3553 2.00000 39 -19.3287 2.00000 40 -19.3174 2.00000 41 -19.3116 2.00000 42 -19.3050 2.00000 43 -19.2536 2.00000 44 -19.2531 2.00000 45 -19.2436 2.00000 46 -19.2416 2.00000 47 -19.2066 2.00000 48 -19.1890 2.00000 49 -19.1505 2.00000 50 -19.1494 2.00000 51 -18.9017 2.00000 52 -18.8613 2.00000 53 -18.8396 2.00000 54 -18.8248 2.00000 55 -18.8126 2.00000 56 -18.7960 2.00000 57 -18.7766 2.00000 58 -18.7739 2.00000 59 -18.7363 2.00000 60 -18.7247 2.00000 61 -18.6845 2.00000 62 -18.6680 2.00000 63 -13.4740 2.00000 64 -13.4718 2.00000 65 -13.1288 2.00000 66 -13.1253 2.00000 67 -12.9046 2.00000 68 -12.9025 2.00000 69 -12.7643 2.00000 70 -12.7607 2.00000 71 -11.6337 2.00000 72 -11.6322 2.00000 73 -11.6106 2.00000 74 -11.6100 2.00000 75 -11.5745 2.00000 76 -11.5742 2.00000 77 -11.1707 2.00000 78 -11.1635 2.00000 79 -11.1498 2.00000 80 -11.1417 2.00000 81 -11.1282 2.00000 82 -11.1281 2.00000 83 -11.1196 2.00000 84 -11.1105 2.00000 85 -11.1006 2.00000 86 -11.0938 2.00000 87 -11.0775 2.00000 88 -11.0739 2.00000 89 -11.0518 2.00000 90 -11.0493 2.00000 91 -11.0472 2.00000 92 -11.0454 2.00000 93 -11.0365 2.00000 94 -11.0353 2.00000 95 -9.5843 2.00000 96 -9.4083 2.00000 97 -9.3502 2.00000 98 -9.1871 2.00000 99 -8.9498 2.00000 100 -8.7856 2.00000 101 -8.7836 2.00000 102 -8.5663 2.00000 103 -8.0519 2.00000 104 -7.9739 2.00000 105 -7.8095 2.00000 106 -7.8056 2.00000 107 -7.7252 2.00000 108 -7.7102 2.00000 109 -7.7056 2.00000 110 -7.6678 2.00000 111 -7.6046 2.00000 112 -7.5399 2.00000 113 -7.5047 2.00000 114 -7.4892 2.00000 115 -7.4726 2.00000 116 -7.4694 2.00000 117 -7.4254 2.00000 118 -7.3896 2.00000 119 -7.3644 2.00000 120 -7.3382 2.00000 121 -7.2675 2.00000 122 -7.2334 2.00000 123 -7.1949 2.00000 124 -7.1353 2.00000 125 -7.0673 2.00000 126 -7.0101 2.00000 127 -6.9450 2.00000 128 -6.9116 2.00000 129 -6.8702 2.00000 130 -6.7346 2.00000 131 -6.6702 2.00000 132 -6.6654 2.00000 133 -6.6487 2.00000 134 -6.5879 2.00000 135 -6.5757 2.00000 136 -6.5462 2.00000 137 -6.4193 2.00000 138 -6.3717 2.00000 139 -6.2745 2.00000 140 -6.2521 2.00000 141 -6.2447 2.00000 142 -6.1198 2.00000 143 -6.1160 2.00000 144 -6.1026 2.00000 145 -5.9184 2.00000 146 -5.8755 2.00000 147 -5.6988 2.00000 148 -5.6877 2.00000 149 -5.4547 2.00000 150 -5.3569 2.00000 151 -5.2831 2.00000 152 -5.2010 2.00000 153 -5.0292 2.00000 154 -4.9499 2.00000 155 -4.8769 2.00000 156 -4.7901 2.00000 157 -4.7212 2.00000 158 -4.7163 2.00000 159 -4.6976 2.00000 160 -4.6969 2.00000 161 -4.6449 2.00000 162 -4.5677 2.00000 163 -4.5428 2.00000 164 -4.4334 2.00000 165 -4.3661 2.00000 166 -4.3560 2.00000 167 -4.1625 2.00000 168 -4.1245 2.00000 169 -3.9371 2.00000 170 -3.7918 2.00000 171 -3.7800 2.00000 172 -3.7775 2.00000 173 -3.7161 2.00000 174 -3.6883 2.00000 175 -3.5900 2.00000 176 -3.5721 2.00000 177 -3.4899 2.00000 178 -3.4846 2.00000 179 -3.4316 2.00000 180 -3.4191 2.00000 181 -3.3467 2.00000 182 -3.2991 2.00000 183 -3.2511 2.00000 184 -3.2477 2.00000 185 -3.2184 2.00000 186 -3.1858 2.00000 187 -3.1845 2.00000 188 -3.1608 2.00000 189 -3.1115 2.00000 190 -3.1065 2.00000 191 -3.0649 2.00000 192 -3.0572 2.00000 193 -2.9615 2.00000 194 -2.9243 2.00000 195 -2.8835 2.00000 196 -2.8471 2.00000 197 -2.8151 2.00000 198 -2.7851 2.00000 199 -2.7800 2.00000 200 -2.7707 2.00000 201 -2.7233 2.00000 202 -2.6934 2.00000 203 -2.5561 2.00000 204 -2.5231 2.00000 205 -2.5027 2.00000 206 -2.4865 2.00000 207 -2.4838 2.00000 208 -2.4473 2.00000 209 -2.3963 2.00000 210 -2.3551 2.00000 211 -2.3449 2.00000 212 -2.2887 2.00000 213 -2.2510 2.00000 214 -2.2509 2.00000 215 -2.2425 2.00000 216 -2.2140 2.00000 217 -2.1431 2.00000 218 -2.1425 2.00000 219 -2.0033 2.00000 220 -1.9821 2.00000 221 -1.9345 2.00000 222 -1.8699 2.00000 223 -1.8450 2.00000 224 -1.8339 2.00000 225 -1.8307 2.00000 226 -1.7918 2.00000 227 -1.7310 2.00000 228 -1.6808 2.00000 229 -1.6540 2.00000 230 -1.6282 2.00000 231 -1.5919 2.00000 232 -1.5806 2.00000 233 -1.5693 2.00000 234 -1.4998 2.00000 235 -1.4427 2.00000 236 -1.4411 2.00000 237 -1.3941 2.00000 238 -1.3859 2.00000 239 -1.3664 2.00000 240 -1.3441 2.00000 241 -1.3392 2.00000 242 -1.3254 2.00000 243 -1.3178 2.00000 244 -1.2660 2.00000 245 -1.2549 2.00000 246 -1.2281 2.00000 247 -1.2153 2.00000 248 -1.1895 2.00000 249 -1.1606 2.00000 250 -1.1456 2.00000 251 -1.1063 2.00000 252 -1.0727 2.00000 253 -1.0643 2.00000 254 -1.0490 2.00000 255 -1.0249 2.00000 256 -0.9952 2.00000 257 -0.9808 2.00000 258 -0.9654 2.00000 259 -0.9620 2.00000 260 -0.9321 2.00000 261 -0.9204 2.00000 262 -0.8992 2.00000 263 -0.8865 2.00000 264 -0.8618 2.00000 265 -0.8198 2.00000 266 -0.7931 2.00000 267 -0.7822 2.00000 268 -0.7291 2.00000 269 -0.6891 2.00000 270 -0.6879 2.00000 271 -0.6547 2.00000 272 -0.6373 2.00000 273 -0.6326 2.00000 274 -0.6154 2.00000 275 -0.5759 2.00000 276 -0.5633 2.00000 277 -0.5017 2.00000 278 -0.4425 2.00000 279 -0.3804 2.00000 280 -0.3259 2.00000 281 5.2411 0.00000 282 5.3545 0.00000 283 5.3895 0.00000 284 6.0227 0.00000 285 6.4756 0.00000 286 6.6220 0.00000 287 6.8274 0.00000 288 6.8291 0.00000 289 7.0078 0.00000 290 7.0964 0.00000 291 7.1207 0.00000 292 7.1474 0.00000 293 7.1739 0.00000 294 7.3541 0.00000 295 7.3546 0.00000 296 7.3697 0.00000 297 7.3912 0.00000 298 7.4522 0.00000 299 7.5767 0.00000 300 7.5812 0.00000 301 7.6386 0.00000 302 7.6776 0.00000 303 7.7013 0.00000 304 7.7162 0.00000 305 7.7787 0.00000 306 7.8082 0.00000 307 7.8402 0.00000 308 7.8520 0.00000 309 7.8863 0.00000 310 7.8924 0.00000 311 7.9461 0.00000 312 7.9586 0.00000 313 8.0280 0.00000 314 8.0311 0.00000 315 8.1102 0.00000 316 8.1157 0.00000 317 8.1644 0.00000 318 8.1817 0.00000 319 8.2040 0.00000 320 8.2117 0.00000 321 8.2310 0.00000 322 8.2619 0.00000 323 8.3741 0.00000 324 8.3942 0.00000 325 8.3983 0.00000 326 8.4272 0.00000 327 8.4609 0.00000 328 8.4967 0.00000 329 8.5056 0.00000 330 8.5347 0.00000 331 8.5664 0.00000 332 8.6215 0.00000 333 8.6968 0.00000 334 8.7413 0.00000 335 8.7545 0.00000 336 8.7600 0.00000 337 8.7821 0.00000 338 8.8100 0.00000 339 8.8103 0.00000 340 8.8333 0.00000 341 8.8446 0.00000 342 8.9144 0.00000 343 8.9416 0.00000 344 9.0103 0.00000 345 9.0430 0.00000 346 9.0516 0.00000 347 9.0583 0.00000 348 9.1050 0.00000 349 9.1341 0.00000 350 9.1963 0.00000 351 9.2976 0.00000 352 9.2991 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1123 2.00000 2 -28.1123 2.00000 3 -27.6117 2.00000 4 -27.6115 2.00000 5 -27.5559 2.00000 6 -27.5558 2.00000 7 -27.5492 2.00000 8 -27.5492 2.00000 9 -23.5797 2.00000 10 -23.5698 2.00000 11 -23.5046 2.00000 12 -23.5011 2.00000 13 -23.0416 2.00000 14 -23.0367 2.00000 15 -22.9843 2.00000 16 -22.9799 2.00000 17 -19.9268 2.00000 18 -19.9052 2.00000 19 -19.8524 2.00000 20 -19.8473 2.00000 21 -19.7965 2.00000 22 -19.7951 2.00000 23 -19.7629 2.00000 24 -19.7106 2.00000 25 -19.6817 2.00000 26 -19.6724 2.00000 27 -19.6466 2.00000 28 -19.6411 2.00000 29 -19.6346 2.00000 30 -19.6267 2.00000 31 -19.5843 2.00000 32 -19.5788 2.00000 33 -19.5654 2.00000 34 -19.5559 2.00000 35 -19.5499 2.00000 36 -19.4906 2.00000 37 -19.3694 2.00000 38 -19.3529 2.00000 39 -19.3270 2.00000 40 -19.3148 2.00000 41 -19.3113 2.00000 42 -19.3077 2.00000 43 -19.2593 2.00000 44 -19.2519 2.00000 45 -19.2450 2.00000 46 -19.2213 2.00000 47 -19.2002 2.00000 48 -19.1956 2.00000 49 -19.1656 2.00000 50 -19.1486 2.00000 51 -18.9021 2.00000 52 -18.8608 2.00000 53 -18.8413 2.00000 54 -18.8258 2.00000 55 -18.8132 2.00000 56 -18.7974 2.00000 57 -18.7782 2.00000 58 -18.7755 2.00000 59 -18.7355 2.00000 60 -18.7241 2.00000 61 -18.6837 2.00000 62 -18.6679 2.00000 63 -13.4782 2.00000 64 -13.4780 2.00000 65 -13.1198 2.00000 66 -13.1164 2.00000 67 -12.9066 2.00000 68 -12.9032 2.00000 69 -12.7644 2.00000 70 -12.7601 2.00000 71 -11.6335 2.00000 72 -11.6332 2.00000 73 -11.6115 2.00000 74 -11.6097 2.00000 75 -11.5758 2.00000 76 -11.5751 2.00000 77 -11.1720 2.00000 78 -11.1642 2.00000 79 -11.1500 2.00000 80 -11.1427 2.00000 81 -11.1286 2.00000 82 -11.1268 2.00000 83 -11.1206 2.00000 84 -11.1104 2.00000 85 -11.0999 2.00000 86 -11.0941 2.00000 87 -11.0773 2.00000 88 -11.0747 2.00000 89 -11.0501 2.00000 90 -11.0497 2.00000 91 -11.0482 2.00000 92 -11.0460 2.00000 93 -11.0368 2.00000 94 -11.0356 2.00000 95 -9.5647 2.00000 96 -9.3718 2.00000 97 -9.3264 2.00000 98 -9.1478 2.00000 99 -9.0050 2.00000 100 -8.8057 2.00000 101 -8.7979 2.00000 102 -8.6545 2.00000 103 -8.0257 2.00000 104 -7.9813 2.00000 105 -7.8231 2.00000 106 -7.7657 2.00000 107 -7.7555 2.00000 108 -7.7494 2.00000 109 -7.7002 2.00000 110 -7.6862 2.00000 111 -7.5724 2.00000 112 -7.5483 2.00000 113 -7.5269 2.00000 114 -7.5199 2.00000 115 -7.4676 2.00000 116 -7.4476 2.00000 117 -7.4298 2.00000 118 -7.3866 2.00000 119 -7.3492 2.00000 120 -7.3081 2.00000 121 -7.2913 2.00000 122 -7.2605 2.00000 123 -7.1360 2.00000 124 -7.1306 2.00000 125 -7.0539 2.00000 126 -6.9673 2.00000 127 -6.9603 2.00000 128 -6.9500 2.00000 129 -6.7795 2.00000 130 -6.7478 2.00000 131 -6.6824 2.00000 132 -6.6576 2.00000 133 -6.6460 2.00000 134 -6.6026 2.00000 135 -6.5948 2.00000 136 -6.5062 2.00000 137 -6.4528 2.00000 138 -6.3312 2.00000 139 -6.2742 2.00000 140 -6.2599 2.00000 141 -6.2380 2.00000 142 -6.1639 2.00000 143 -6.1440 2.00000 144 -6.0755 2.00000 145 -5.9065 2.00000 146 -5.8890 2.00000 147 -5.7237 2.00000 148 -5.6674 2.00000 149 -5.4364 2.00000 150 -5.3696 2.00000 151 -5.2028 2.00000 152 -5.1944 2.00000 153 -5.0493 2.00000 154 -4.9647 2.00000 155 -4.9332 2.00000 156 -4.7965 2.00000 157 -4.7727 2.00000 158 -4.7696 2.00000 159 -4.6711 2.00000 160 -4.6550 2.00000 161 -4.6084 2.00000 162 -4.5835 2.00000 163 -4.5241 2.00000 164 -4.4316 2.00000 165 -4.3299 2.00000 166 -4.2879 2.00000 167 -4.2341 2.00000 168 -4.2022 2.00000 169 -3.8900 2.00000 170 -3.8706 2.00000 171 -3.8155 2.00000 172 -3.7730 2.00000 173 -3.6784 2.00000 174 -3.6723 2.00000 175 -3.6046 2.00000 176 -3.5564 2.00000 177 -3.4160 2.00000 178 -3.3749 2.00000 179 -3.3398 2.00000 180 -3.3254 2.00000 181 -3.2878 2.00000 182 -3.2754 2.00000 183 -3.2604 2.00000 184 -3.2322 2.00000 185 -3.2096 2.00000 186 -3.1950 2.00000 187 -3.1753 2.00000 188 -3.1719 2.00000 189 -3.1542 2.00000 190 -3.1407 2.00000 191 -3.0636 2.00000 192 -3.0578 2.00000 193 -3.0231 2.00000 194 -3.0156 2.00000 195 -2.8887 2.00000 196 -2.8567 2.00000 197 -2.8502 2.00000 198 -2.8385 2.00000 199 -2.8218 2.00000 200 -2.7665 2.00000 201 -2.7214 2.00000 202 -2.6847 2.00000 203 -2.5723 2.00000 204 -2.5686 2.00000 205 -2.5673 2.00000 206 -2.5552 2.00000 207 -2.4840 2.00000 208 -2.4836 2.00000 209 -2.3660 2.00000 210 -2.3404 2.00000 211 -2.2811 2.00000 212 -2.2760 2.00000 213 -2.2751 2.00000 214 -2.2428 2.00000 215 -2.2229 2.00000 216 -2.2152 2.00000 217 -2.1828 2.00000 218 -2.0954 2.00000 219 -1.9950 2.00000 220 -1.9536 2.00000 221 -1.8719 2.00000 222 -1.8699 2.00000 223 -1.8218 2.00000 224 -1.7992 2.00000 225 -1.7980 2.00000 226 -1.7561 2.00000 227 -1.7533 2.00000 228 -1.6902 2.00000 229 -1.6339 2.00000 230 -1.6160 2.00000 231 -1.5914 2.00000 232 -1.5772 2.00000 233 -1.5625 2.00000 234 -1.5334 2.00000 235 -1.4548 2.00000 236 -1.4541 2.00000 237 -1.4281 2.00000 238 -1.3721 2.00000 239 -1.3711 2.00000 240 -1.3352 2.00000 241 -1.3191 2.00000 242 -1.3082 2.00000 243 -1.2784 2.00000 244 -1.2764 2.00000 245 -1.2702 2.00000 246 -1.2316 2.00000 247 -1.2280 2.00000 248 -1.2037 2.00000 249 -1.1476 2.00000 250 -1.1280 2.00000 251 -1.1004 2.00000 252 -1.0762 2.00000 253 -1.0660 2.00000 254 -1.0624 2.00000 255 -1.0433 2.00000 256 -1.0086 2.00000 257 -0.9968 2.00000 258 -0.9810 2.00000 259 -0.9785 2.00000 260 -0.9725 2.00000 261 -0.9022 2.00000 262 -0.8967 2.00000 263 -0.8957 2.00000 264 -0.8939 2.00000 265 -0.8313 2.00000 266 -0.8302 2.00000 267 -0.7875 2.00000 268 -0.7351 2.00000 269 -0.7254 2.00000 270 -0.6664 2.00000 271 -0.6647 2.00000 272 -0.6419 2.00000 273 -0.6222 2.00000 274 -0.6104 2.00000 275 -0.5790 2.00000 276 -0.5551 2.00000 277 -0.4706 2.00000 278 -0.4627 2.00000 279 -0.3763 2.00000 280 -0.3292 2.00000 281 5.1977 0.00000 282 5.4506 0.00000 283 6.1955 0.00000 284 6.2294 0.00000 285 6.3127 0.00000 286 6.3342 0.00000 287 6.6794 0.00000 288 6.6945 0.00000 289 6.8099 0.00000 290 6.8269 0.00000 291 7.0318 0.00000 292 7.0866 0.00000 293 7.1606 0.00000 294 7.1874 0.00000 295 7.1899 0.00000 296 7.2811 0.00000 297 7.2943 0.00000 298 7.3966 0.00000 299 7.5225 0.00000 300 7.6018 0.00000 301 7.6255 0.00000 302 7.6460 0.00000 303 7.6809 0.00000 304 7.7319 0.00000 305 7.7737 0.00000 306 7.8712 0.00000 307 7.8932 0.00000 308 7.9234 0.00000 309 7.9315 0.00000 310 7.9795 0.00000 311 8.0003 0.00000 312 8.0560 0.00000 313 8.0571 0.00000 314 8.0862 0.00000 315 8.1047 0.00000 316 8.1101 0.00000 317 8.1851 0.00000 318 8.1864 0.00000 319 8.2380 0.00000 320 8.2590 0.00000 321 8.2641 0.00000 322 8.2906 0.00000 323 8.3175 0.00000 324 8.3566 0.00000 325 8.4613 0.00000 326 8.4782 0.00000 327 8.5387 0.00000 328 8.5585 0.00000 329 8.5672 0.00000 330 8.5987 0.00000 331 8.6399 0.00000 332 8.6880 0.00000 333 8.7161 0.00000 334 8.7347 0.00000 335 8.7434 0.00000 336 8.7464 0.00000 337 8.8358 0.00000 338 8.8828 0.00000 339 8.9185 0.00000 340 8.9446 0.00000 341 8.9811 0.00000 342 8.9973 0.00000 343 9.0004 0.00000 344 9.0195 0.00000 345 9.0235 0.00000 346 9.1172 0.00000 347 9.1352 0.00000 348 9.1603 0.00000 349 9.1670 0.00000 350 9.1874 0.00000 351 9.2146 0.00000 352 9.2701 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1123 2.00000 2 -28.1123 2.00000 3 -27.6116 2.00000 4 -27.6116 2.00000 5 -27.5558 2.00000 6 -27.5558 2.00000 7 -27.5492 2.00000 8 -27.5492 2.00000 9 -23.5790 2.00000 10 -23.5706 2.00000 11 -23.5055 2.00000 12 -23.5002 2.00000 13 -23.0422 2.00000 14 -23.0361 2.00000 15 -22.9837 2.00000 16 -22.9805 2.00000 17 -19.9216 2.00000 18 -19.9116 2.00000 19 -19.8502 2.00000 20 -19.8470 2.00000 21 -19.7978 2.00000 22 -19.7976 2.00000 23 -19.7572 2.00000 24 -19.7212 2.00000 25 -19.6777 2.00000 26 -19.6679 2.00000 27 -19.6452 2.00000 28 -19.6403 2.00000 29 -19.6327 2.00000 30 -19.6309 2.00000 31 -19.5936 2.00000 32 -19.5779 2.00000 33 -19.5594 2.00000 34 -19.5557 2.00000 35 -19.5517 2.00000 36 -19.4904 2.00000 37 -19.3682 2.00000 38 -19.3538 2.00000 39 -19.3272 2.00000 40 -19.3129 2.00000 41 -19.3127 2.00000 42 -19.3077 2.00000 43 -19.2552 2.00000 44 -19.2514 2.00000 45 -19.2498 2.00000 46 -19.2256 2.00000 47 -19.2028 2.00000 48 -19.1893 2.00000 49 -19.1619 2.00000 50 -19.1525 2.00000 51 -18.9027 2.00000 52 -18.8608 2.00000 53 -18.8414 2.00000 54 -18.8262 2.00000 55 -18.8135 2.00000 56 -18.7967 2.00000 57 -18.7775 2.00000 58 -18.7757 2.00000 59 -18.7358 2.00000 60 -18.7242 2.00000 61 -18.6839 2.00000 62 -18.6679 2.00000 63 -13.4787 2.00000 64 -13.4775 2.00000 65 -13.1198 2.00000 66 -13.1163 2.00000 67 -12.9052 2.00000 68 -12.9047 2.00000 69 -12.7623 2.00000 70 -12.7621 2.00000 71 -11.6338 2.00000 72 -11.6333 2.00000 73 -11.6110 2.00000 74 -11.6102 2.00000 75 -11.5755 2.00000 76 -11.5753 2.00000 77 -11.1689 2.00000 78 -11.1688 2.00000 79 -11.1470 2.00000 80 -11.1466 2.00000 81 -11.1243 2.00000 82 -11.1235 2.00000 83 -11.1203 2.00000 84 -11.1191 2.00000 85 -11.0955 2.00000 86 -11.0953 2.00000 87 -11.0764 2.00000 88 -11.0762 2.00000 89 -11.0494 2.00000 90 -11.0493 2.00000 91 -11.0479 2.00000 92 -11.0478 2.00000 93 -11.0362 2.00000 94 -11.0359 2.00000 95 -9.5639 2.00000 96 -9.3725 2.00000 97 -9.3272 2.00000 98 -9.1485 2.00000 99 -8.9960 2.00000 100 -8.8158 2.00000 101 -8.7991 2.00000 102 -8.6512 2.00000 103 -8.0067 2.00000 104 -7.9961 2.00000 105 -7.8177 2.00000 106 -7.7823 2.00000 107 -7.7596 2.00000 108 -7.7294 2.00000 109 -7.6909 2.00000 110 -7.6442 2.00000 111 -7.6358 2.00000 112 -7.5778 2.00000 113 -7.5280 2.00000 114 -7.5197 2.00000 115 -7.4617 2.00000 116 -7.4234 2.00000 117 -7.4196 2.00000 118 -7.3966 2.00000 119 -7.3477 2.00000 120 -7.3259 2.00000 121 -7.2756 2.00000 122 -7.2486 2.00000 123 -7.1436 2.00000 124 -7.1257 2.00000 125 -7.0747 2.00000 126 -6.9520 2.00000 127 -6.9418 2.00000 128 -6.9319 2.00000 129 -6.8237 2.00000 130 -6.7509 2.00000 131 -6.7065 2.00000 132 -6.6704 2.00000 133 -6.6397 2.00000 134 -6.5848 2.00000 135 -6.5804 2.00000 136 -6.5150 2.00000 137 -6.4332 2.00000 138 -6.3040 2.00000 139 -6.2992 2.00000 140 -6.2552 2.00000 141 -6.2433 2.00000 142 -6.1601 2.00000 143 -6.1557 2.00000 144 -6.0751 2.00000 145 -5.9067 2.00000 146 -5.8892 2.00000 147 -5.7046 2.00000 148 -5.6878 2.00000 149 -5.4062 2.00000 150 -5.3796 2.00000 151 -5.2268 2.00000 152 -5.2014 2.00000 153 -5.0225 2.00000 154 -5.0124 2.00000 155 -4.8633 2.00000 156 -4.8253 2.00000 157 -4.7630 2.00000 158 -4.7211 2.00000 159 -4.7183 2.00000 160 -4.6715 2.00000 161 -4.6056 2.00000 162 -4.5792 2.00000 163 -4.4923 2.00000 164 -4.4784 2.00000 165 -4.3295 2.00000 166 -4.2936 2.00000 167 -4.2425 2.00000 168 -4.1952 2.00000 169 -3.8996 2.00000 170 -3.8674 2.00000 171 -3.8194 2.00000 172 -3.7644 2.00000 173 -3.6761 2.00000 174 -3.6714 2.00000 175 -3.5967 2.00000 176 -3.5478 2.00000 177 -3.4046 2.00000 178 -3.4003 2.00000 179 -3.3349 2.00000 180 -3.3316 2.00000 181 -3.3071 2.00000 182 -3.2797 2.00000 183 -3.2576 2.00000 184 -3.2329 2.00000 185 -3.2306 2.00000 186 -3.1829 2.00000 187 -3.1706 2.00000 188 -3.1517 2.00000 189 -3.1267 2.00000 190 -3.1259 2.00000 191 -3.0837 2.00000 192 -3.0371 2.00000 193 -3.0315 2.00000 194 -3.0162 2.00000 195 -2.8886 2.00000 196 -2.8484 2.00000 197 -2.8288 2.00000 198 -2.8277 2.00000 199 -2.7996 2.00000 200 -2.7887 2.00000 201 -2.7300 2.00000 202 -2.7232 2.00000 203 -2.5791 2.00000 204 -2.5756 2.00000 205 -2.5636 2.00000 206 -2.5571 2.00000 207 -2.4836 2.00000 208 -2.4810 2.00000 209 -2.3418 2.00000 210 -2.3099 2.00000 211 -2.3023 2.00000 212 -2.2947 2.00000 213 -2.2641 2.00000 214 -2.2347 2.00000 215 -2.2312 2.00000 216 -2.2300 2.00000 217 -2.1788 2.00000 218 -2.1133 2.00000 219 -2.0030 2.00000 220 -1.9527 2.00000 221 -1.8794 2.00000 222 -1.8516 2.00000 223 -1.8375 2.00000 224 -1.8114 2.00000 225 -1.7903 2.00000 226 -1.7574 2.00000 227 -1.7402 2.00000 228 -1.7088 2.00000 229 -1.6354 2.00000 230 -1.6279 2.00000 231 -1.5885 2.00000 232 -1.5751 2.00000 233 -1.5338 2.00000 234 -1.5235 2.00000 235 -1.4689 2.00000 236 -1.4428 2.00000 237 -1.4238 2.00000 238 -1.3829 2.00000 239 -1.3593 2.00000 240 -1.3423 2.00000 241 -1.3361 2.00000 242 -1.2933 2.00000 243 -1.2761 2.00000 244 -1.2728 2.00000 245 -1.2682 2.00000 246 -1.2421 2.00000 247 -1.2165 2.00000 248 -1.1895 2.00000 249 -1.1893 2.00000 250 -1.1139 2.00000 251 -1.1060 2.00000 252 -1.0997 2.00000 253 -1.0538 2.00000 254 -1.0507 2.00000 255 -1.0452 2.00000 256 -1.0204 2.00000 257 -1.0026 2.00000 258 -0.9689 2.00000 259 -0.9649 2.00000 260 -0.9492 2.00000 261 -0.9202 2.00000 262 -0.9121 2.00000 263 -0.8984 2.00000 264 -0.8918 2.00000 265 -0.8146 2.00000 266 -0.8108 2.00000 267 -0.7860 2.00000 268 -0.7304 2.00000 269 -0.7207 2.00000 270 -0.6674 2.00000 271 -0.6652 2.00000 272 -0.6426 2.00000 273 -0.6340 2.00000 274 -0.6217 2.00000 275 -0.5730 2.00000 276 -0.5666 2.00000 277 -0.5196 2.00000 278 -0.3900 2.00000 279 -0.3810 2.00000 280 -0.3576 2.00000 281 5.3926 0.00000 282 5.6468 0.00000 283 5.7500 0.00000 284 5.8881 0.00000 285 6.4174 0.00000 286 6.4489 0.00000 287 6.5836 0.00000 288 6.6433 0.00000 289 6.8579 0.00000 290 6.9079 0.00000 291 7.0543 0.00000 292 7.1293 0.00000 293 7.1853 0.00000 294 7.2115 0.00000 295 7.2431 0.00000 296 7.3723 0.00000 297 7.4105 0.00000 298 7.4662 0.00000 299 7.5006 0.00000 300 7.5760 0.00000 301 7.5967 0.00000 302 7.6543 0.00000 303 7.7034 0.00000 304 7.7640 0.00000 305 7.8325 0.00000 306 7.8465 0.00000 307 7.8639 0.00000 308 7.8777 0.00000 309 7.9358 0.00000 310 7.9405 0.00000 311 7.9646 0.00000 312 7.9653 0.00000 313 8.0542 0.00000 314 8.0710 0.00000 315 8.1031 0.00000 316 8.1072 0.00000 317 8.1316 0.00000 318 8.1438 0.00000 319 8.2437 0.00000 320 8.2705 0.00000 321 8.3320 0.00000 322 8.3478 0.00000 323 8.3771 0.00000 324 8.3775 0.00000 325 8.3995 0.00000 326 8.4637 0.00000 327 8.5009 0.00000 328 8.5249 0.00000 329 8.5788 0.00000 330 8.5889 0.00000 331 8.6107 0.00000 332 8.6261 0.00000 333 8.6742 0.00000 334 8.7235 0.00000 335 8.7332 0.00000 336 8.7588 0.00000 337 8.8280 0.00000 338 8.8478 0.00000 339 8.9210 0.00000 340 8.9375 0.00000 341 8.9583 0.00000 342 9.0010 0.00000 343 9.0111 0.00000 344 9.0276 0.00000 345 9.0728 0.00000 346 9.1027 0.00000 347 9.1229 0.00000 348 9.1303 0.00000 349 9.2175 0.00000 350 9.2209 0.00000 351 9.2287 0.00000 352 9.2850 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1123 2.00000 2 -28.1123 2.00000 3 -27.6117 2.00000 4 -27.6116 2.00000 5 -27.5559 2.00000 6 -27.5558 2.00000 7 -27.5492 2.00000 8 -27.5492 2.00000 9 -23.5782 2.00000 10 -23.5713 2.00000 11 -23.5064 2.00000 12 -23.4994 2.00000 13 -23.0428 2.00000 14 -23.0355 2.00000 15 -22.9832 2.00000 16 -22.9812 2.00000 17 -19.9283 2.00000 18 -19.9025 2.00000 19 -19.8509 2.00000 20 -19.8468 2.00000 21 -19.8028 2.00000 22 -19.7945 2.00000 23 -19.7521 2.00000 24 -19.7294 2.00000 25 -19.6768 2.00000 26 -19.6595 2.00000 27 -19.6483 2.00000 28 -19.6459 2.00000 29 -19.6329 2.00000 30 -19.6316 2.00000 31 -19.5900 2.00000 32 -19.5769 2.00000 33 -19.5568 2.00000 34 -19.5566 2.00000 35 -19.5555 2.00000 36 -19.4902 2.00000 37 -19.3657 2.00000 38 -19.3547 2.00000 39 -19.3283 2.00000 40 -19.3173 2.00000 41 -19.3100 2.00000 42 -19.3054 2.00000 43 -19.2550 2.00000 44 -19.2519 2.00000 45 -19.2464 2.00000 46 -19.2330 2.00000 47 -19.2040 2.00000 48 -19.1824 2.00000 49 -19.1599 2.00000 50 -19.1565 2.00000 51 -18.9020 2.00000 52 -18.8618 2.00000 53 -18.8414 2.00000 54 -18.8268 2.00000 55 -18.8137 2.00000 56 -18.7959 2.00000 57 -18.7769 2.00000 58 -18.7758 2.00000 59 -18.7359 2.00000 60 -18.7243 2.00000 61 -18.6842 2.00000 62 -18.6679 2.00000 63 -13.4794 2.00000 64 -13.4769 2.00000 65 -13.1197 2.00000 66 -13.1161 2.00000 67 -12.9061 2.00000 68 -12.9036 2.00000 69 -12.7644 2.00000 70 -12.7599 2.00000 71 -11.6341 2.00000 72 -11.6333 2.00000 73 -11.6123 2.00000 74 -11.6089 2.00000 75 -11.5756 2.00000 76 -11.5753 2.00000 77 -11.1718 2.00000 78 -11.1645 2.00000 79 -11.1505 2.00000 80 -11.1422 2.00000 81 -11.1280 2.00000 82 -11.1277 2.00000 83 -11.1200 2.00000 84 -11.1118 2.00000 85 -11.1008 2.00000 86 -11.0937 2.00000 87 -11.0775 2.00000 88 -11.0742 2.00000 89 -11.0505 2.00000 90 -11.0505 2.00000 91 -11.0478 2.00000 92 -11.0456 2.00000 93 -11.0367 2.00000 94 -11.0352 2.00000 95 -9.5600 2.00000 96 -9.3768 2.00000 97 -9.3271 2.00000 98 -9.1498 2.00000 99 -8.9893 2.00000 100 -8.8175 2.00000 101 -8.8076 2.00000 102 -8.6465 2.00000 103 -8.0200 2.00000 104 -7.9617 2.00000 105 -7.8190 2.00000 106 -7.8134 2.00000 107 -7.7571 2.00000 108 -7.7201 2.00000 109 -7.6907 2.00000 110 -7.6766 2.00000 111 -7.5927 2.00000 112 -7.5596 2.00000 113 -7.5461 2.00000 114 -7.4958 2.00000 115 -7.4678 2.00000 116 -7.4417 2.00000 117 -7.4267 2.00000 118 -7.4058 2.00000 119 -7.3610 2.00000 120 -7.3166 2.00000 121 -7.2901 2.00000 122 -7.2153 2.00000 123 -7.1644 2.00000 124 -7.1315 2.00000 125 -7.0479 2.00000 126 -6.9448 2.00000 127 -6.9420 2.00000 128 -6.9314 2.00000 129 -6.8402 2.00000 130 -6.7567 2.00000 131 -6.7030 2.00000 132 -6.6752 2.00000 133 -6.6580 2.00000 134 -6.5935 2.00000 135 -6.5585 2.00000 136 -6.5092 2.00000 137 -6.4237 2.00000 138 -6.3074 2.00000 139 -6.2910 2.00000 140 -6.2569 2.00000 141 -6.2424 2.00000 142 -6.1852 2.00000 143 -6.1365 2.00000 144 -6.0736 2.00000 145 -5.9238 2.00000 146 -5.8658 2.00000 147 -5.7147 2.00000 148 -5.6921 2.00000 149 -5.4181 2.00000 150 -5.3278 2.00000 151 -5.2614 2.00000 152 -5.1972 2.00000 153 -5.0502 2.00000 154 -4.9989 2.00000 155 -4.9000 2.00000 156 -4.7784 2.00000 157 -4.7373 2.00000 158 -4.7196 2.00000 159 -4.7066 2.00000 160 -4.6887 2.00000 161 -4.6110 2.00000 162 -4.5746 2.00000 163 -4.5424 2.00000 164 -4.4584 2.00000 165 -4.3213 2.00000 166 -4.3034 2.00000 167 -4.2431 2.00000 168 -4.1980 2.00000 169 -3.9026 2.00000 170 -3.8621 2.00000 171 -3.8265 2.00000 172 -3.7606 2.00000 173 -3.6855 2.00000 174 -3.6730 2.00000 175 -3.5512 2.00000 176 -3.5431 2.00000 177 -3.4261 2.00000 178 -3.4038 2.00000 179 -3.3374 2.00000 180 -3.3115 2.00000 181 -3.3030 2.00000 182 -3.2932 2.00000 183 -3.2733 2.00000 184 -3.2353 2.00000 185 -3.2159 2.00000 186 -3.1798 2.00000 187 -3.1530 2.00000 188 -3.1405 2.00000 189 -3.1272 2.00000 190 -3.1198 2.00000 191 -3.0798 2.00000 192 -3.0692 2.00000 193 -3.0585 2.00000 194 -3.0125 2.00000 195 -2.8880 2.00000 196 -2.8799 2.00000 197 -2.8303 2.00000 198 -2.7886 2.00000 199 -2.7850 2.00000 200 -2.7702 2.00000 201 -2.7305 2.00000 202 -2.7272 2.00000 203 -2.5930 2.00000 204 -2.5779 2.00000 205 -2.5615 2.00000 206 -2.5524 2.00000 207 -2.4733 2.00000 208 -2.4718 2.00000 209 -2.3861 2.00000 210 -2.3045 2.00000 211 -2.3019 2.00000 212 -2.2706 2.00000 213 -2.2599 2.00000 214 -2.2517 2.00000 215 -2.2432 2.00000 216 -2.2104 2.00000 217 -2.1612 2.00000 218 -2.1300 2.00000 219 -2.0111 2.00000 220 -1.9518 2.00000 221 -1.8831 2.00000 222 -1.8508 2.00000 223 -1.8416 2.00000 224 -1.8331 2.00000 225 -1.7830 2.00000 226 -1.7574 2.00000 227 -1.7328 2.00000 228 -1.7271 2.00000 229 -1.6309 2.00000 230 -1.6063 2.00000 231 -1.5896 2.00000 232 -1.5870 2.00000 233 -1.5393 2.00000 234 -1.5041 2.00000 235 -1.4492 2.00000 236 -1.4342 2.00000 237 -1.4237 2.00000 238 -1.3864 2.00000 239 -1.3853 2.00000 240 -1.3383 2.00000 241 -1.3284 2.00000 242 -1.3275 2.00000 243 -1.3204 2.00000 244 -1.2943 2.00000 245 -1.2505 2.00000 246 -1.2458 2.00000 247 -1.2214 2.00000 248 -1.1709 2.00000 249 -1.1559 2.00000 250 -1.1320 2.00000 251 -1.0874 2.00000 252 -1.0730 2.00000 253 -1.0720 2.00000 254 -1.0542 2.00000 255 -1.0173 2.00000 256 -0.9960 2.00000 257 -0.9872 2.00000 258 -0.9718 2.00000 259 -0.9671 2.00000 260 -0.9506 2.00000 261 -0.9465 2.00000 262 -0.9252 2.00000 263 -0.9068 2.00000 264 -0.8969 2.00000 265 -0.8208 2.00000 266 -0.7888 2.00000 267 -0.7840 2.00000 268 -0.7273 2.00000 269 -0.7083 2.00000 270 -0.6886 2.00000 271 -0.6634 2.00000 272 -0.6436 2.00000 273 -0.6391 2.00000 274 -0.6201 2.00000 275 -0.5804 2.00000 276 -0.5593 2.00000 277 -0.5112 2.00000 278 -0.4424 2.00000 279 -0.3702 2.00000 280 -0.3269 2.00000 281 5.4972 0.00000 282 5.6816 0.00000 283 5.8911 0.00000 284 5.8911 0.00000 285 6.1291 0.00000 286 6.1916 0.00000 287 6.3928 0.00000 288 6.7733 0.00000 289 6.9463 0.00000 290 6.9554 0.00000 291 7.1517 0.00000 292 7.1844 0.00000 293 7.2058 0.00000 294 7.2060 0.00000 295 7.3276 0.00000 296 7.3469 0.00000 297 7.4179 0.00000 298 7.4502 0.00000 299 7.5791 0.00000 300 7.5912 0.00000 301 7.6483 0.00000 302 7.6643 0.00000 303 7.7095 0.00000 304 7.7460 0.00000 305 7.7791 0.00000 306 7.8155 0.00000 307 7.8705 0.00000 308 7.8815 0.00000 309 7.9032 0.00000 310 7.9386 0.00000 311 7.9679 0.00000 312 8.0095 0.00000 313 8.0226 0.00000 314 8.0866 0.00000 315 8.1064 0.00000 316 8.1262 0.00000 317 8.1356 0.00000 318 8.1772 0.00000 319 8.1978 0.00000 320 8.2605 0.00000 321 8.2723 0.00000 322 8.3004 0.00000 323 8.3151 0.00000 324 8.3942 0.00000 325 8.4061 0.00000 326 8.4244 0.00000 327 8.5015 0.00000 328 8.5230 0.00000 329 8.5567 0.00000 330 8.6598 0.00000 331 8.6726 0.00000 332 8.6791 0.00000 333 8.7035 0.00000 334 8.7349 0.00000 335 8.7385 0.00000 336 8.8099 0.00000 337 8.8262 0.00000 338 8.8489 0.00000 339 8.8722 0.00000 340 8.9436 0.00000 341 8.9508 0.00000 342 8.9736 0.00000 343 8.9823 0.00000 344 9.0486 0.00000 345 9.0530 0.00000 346 9.0866 0.00000 347 9.1256 0.00000 348 9.1801 0.00000 349 9.2213 0.00000 350 9.2232 0.00000 351 9.2426 0.00000 352 9.2522 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.123 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.123 -2.142 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.759 0.000 -0.000 -16.512 0.000 -0.000 -0.001 -0.002 0.000 -16.760 0.001 0.000 -16.514 0.001 -0.002 -0.002 -0.000 0.001 -16.762 -0.000 0.001 -16.515 -0.000 -0.000 -16.512 0.000 -0.000 -16.262 0.000 -0.000 -0.001 -0.001 0.000 -16.514 0.001 0.000 -16.263 0.001 -0.001 -0.002 -0.000 0.001 -16.515 -0.000 0.001 -16.264 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.020 -0.030 0.000 0.020 0.030 0.000 0.000 -0.000 -0.001 0.001 -0.007 0.216 0.000 0.093 0.033 0.000 -0.080 -0.017 0.000 0.000 0.003 0.000 -0.001 0.000 0.000 3.327 0.000 0.000 -1.301 0.000 0.000 0.032 0.015 0.000 0.000 0.000 -0.020 0.093 0.000 3.314 0.029 0.000 -1.303 -0.018 0.000 0.000 0.035 -0.016 -0.010 -0.030 0.033 0.000 0.029 3.174 0.000 -0.018 -1.175 0.000 0.000 -0.023 -0.013 -0.000 0.000 0.000 -1.301 0.000 0.000 1.285 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 0.020 -0.080 0.000 -1.303 -0.018 0.000 1.303 0.008 0.000 0.000 -0.028 0.016 0.009 0.030 -0.017 0.000 -0.018 -1.175 0.000 0.008 1.187 0.000 0.000 0.019 0.012 0.003 0.000 0.000 0.032 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 -0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.016 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.010 -0.000 0.000 0.009 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985359 Edisp (eV): -12.58319 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.28618 1156.28618 1156.28618 Ewald -5222.53390 -8178.61244 -7473.06407 -0.00000 -0.00000 435.23762 Hartree 5996.29984 3909.20922 4286.03020 -0.00002 -0.00003 296.29295 E(xc) -2509.82415 -2513.74482 -2512.00789 0.00014 0.00002 1.20741 Local -9058.35650 -4195.06781 -5135.56595 0.00176 0.00005 -705.29000 n-local -688.36853 -695.93465 -691.21148 -0.01483 0.00066 -0.96550 augment 157.49351 168.64140 158.20987 -0.00127 0.00009 -1.08945 Kinetic 10182.87762 10363.58537 10224.91348 0.06215 -0.00040 -25.70030 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.86999 -14.45603 -13.70654 0.00000 0.00000 0.39791 ------------------------------------------------------------------------------------- Total 0.00409 -0.09358 -0.11620 0.00000 0.00000 0.09064 in kB 0.00439 -0.10040 -0.12467 0.00000 0.00000 0.09724 external pressure = -0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.34 direct lattice vectors reciprocal lattice vectors 19.676071023 0.000000000 -0.082650086 0.050842318 -0.062314463 0.004562159 9.838035511 8.023819396 -0.041325043 0.000000000 0.124628927 0.000000000 -0.849081001 0.000000000 9.462459033 0.000444084 0.000000000 0.105720623 length of vectors 19.676244609 12.695287637 9.500477330 0.080553380 0.124628927 0.105721556 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.103E-05 0.551E+02 0.130E+03 0.142E-10 -.557E+02 0.702E+00 0.271E-19 0.554E+00 0.483E-02 -.148E-06 -.186E-02 0.130E+03 -.103E-05 -.551E+02 -.130E+03 -.127E-10 0.557E+02 -.702E+00 -.271E-19 -.554E+00 -.483E-02 0.148E-06 0.186E-02 -.134E+03 -.209E-05 0.516E+02 0.133E+03 -.159E-12 -.522E+02 0.112E+01 0.000E+00 0.514E+00 -.258E-02 0.199E-07 -.371E-02 0.134E+03 0.209E-05 -.516E+02 -.133E+03 -.463E-12 0.522E+02 -.112E+01 0.000E+00 -.514E+00 0.258E-02 -.199E-07 0.371E-02 -.331E+02 -.761E+02 -.646E+02 0.327E+02 0.755E+02 0.653E+02 0.428E+00 0.598E+00 -.579E+00 0.291E-02 -.194E-02 0.711E-03 0.331E+02 -.761E+02 0.646E+02 -.327E+02 0.755E+02 -.653E+02 -.428E+00 0.598E+00 0.579E+00 -.291E-02 -.194E-02 -.711E-03 0.331E+02 0.761E+02 0.646E+02 -.327E+02 -.755E+02 -.653E+02 -.428E+00 -.598E+00 0.579E+00 -.291E-02 0.194E-02 -.711E-03 -.331E+02 0.761E+02 -.646E+02 0.327E+02 -.755E+02 0.653E+02 0.428E+00 -.598E+00 -.579E+00 0.291E-02 0.194E-02 0.711E-03 -.743E-12 0.515E-14 -.200E-11 -.727E-13 0.928E-13 0.216E-13 0.492E-27 0.000E+00 0.101E-27 -.126E-13 0.143E-14 0.164E-11 -.129E-13 0.137E-12 0.490E-13 -.245E-13 -.708E-13 0.374E-13 0.202E-27 0.000E+00 0.000E+00 0.111E-11 0.388E-12 -.298E-12 -.539E-13 -.640E-13 -.144E-13 0.177E-12 -.163E-12 0.129E-12 0.114E-27 0.000E+00 0.000E+00 -.328E-12 0.853E-13 -.395E-12 -.429E-12 -.276E-12 0.189E-11 -.966E-13 0.117E-13 -.200E-13 -.915E-28 0.000E+00 -.126E-28 -.289E-12 0.945E-15 0.744E-12 -.166E+01 0.505E+01 0.764E+01 0.160E+01 -.497E+01 -.840E+01 0.472E-01 -.704E-01 0.740E+00 0.839E-03 -.109E-02 -.312E-03 0.166E+01 0.505E+01 -.764E+01 -.160E+01 -.497E+01 0.840E+01 -.472E-01 -.704E-01 -.740E+00 -.839E-03 -.109E-02 0.312E-03 0.166E+01 -.505E+01 -.764E+01 -.160E+01 0.497E+01 0.840E+01 -.472E-01 0.704E-01 -.740E+00 -.839E-03 0.109E-02 0.312E-03 -.166E+01 -.505E+01 0.764E+01 0.160E+01 0.497E+01 -.840E+01 0.472E-01 0.704E-01 0.740E+00 0.839E-03 0.109E-02 -.312E-03 -.641E+02 -.537E+01 -.137E+01 0.633E+02 0.390E+01 0.268E+01 0.864E+00 0.148E+01 -.132E+01 0.247E-02 -.247E-02 -.279E-02 0.641E+02 -.537E+01 0.137E+01 -.633E+02 0.390E+01 -.268E+01 -.864E+00 0.148E+01 0.132E+01 -.247E-02 -.247E-02 0.279E-02 0.641E+02 0.537E+01 0.137E+01 -.633E+02 -.390E+01 -.268E+01 -.864E+00 -.148E+01 0.132E+01 -.247E-02 0.247E-02 0.279E-02 -.641E+02 0.537E+01 -.137E+01 0.633E+02 -.390E+01 0.268E+01 0.864E+00 -.148E+01 -.132E+01 0.247E-02 0.247E-02 -.279E-02 0.391E+02 0.513E+01 0.745E+01 -.413E+02 -.502E+01 -.671E+01 0.211E+01 -.114E+00 -.736E+00 0.448E-03 -.277E-02 -.214E-02 -.391E+02 0.513E+01 -.745E+01 0.413E+02 -.502E+01 0.671E+01 -.211E+01 -.114E+00 0.736E+00 -.448E-03 -.277E-02 0.214E-02 -.391E+02 -.513E+01 -.745E+01 0.413E+02 0.502E+01 0.671E+01 -.211E+01 0.114E+00 0.736E+00 -.448E-03 0.277E-02 0.214E-02 0.391E+02 -.513E+01 0.745E+01 -.413E+02 0.502E+01 -.671E+01 0.211E+01 0.114E+00 -.736E+00 0.448E-03 0.277E-02 -.214E-02 0.280E+02 -.577E-05 -.582E+02 -.285E+02 -.441E-11 0.584E+02 0.493E+00 0.000E+00 -.268E+00 -.158E-02 -.189E-07 -.478E-04 -.280E+02 0.577E-05 0.582E+02 0.285E+02 0.439E-11 -.584E+02 -.493E+00 0.000E+00 0.268E+00 0.158E-02 0.190E-07 0.478E-04 0.157E+02 -.160E-05 0.827E+02 -.159E+02 -.165E-10 -.833E+02 0.164E+00 0.000E+00 0.612E+00 -.680E-02 0.298E-06 0.316E-04 -.157E+02 0.160E-05 -.827E+02 0.159E+02 0.161E-10 0.833E+02 -.164E+00 0.000E+00 -.612E+00 0.680E-02 -.298E-06 -.316E-04 0.228E+02 -.836E+02 0.311E+02 -.230E+02 0.838E+02 -.316E+02 0.250E+00 -.168E+00 0.393E+00 0.160E-02 0.258E-02 0.164E-03 -.228E+02 -.836E+02 -.311E+02 0.230E+02 0.838E+02 0.316E+02 -.250E+00 -.168E+00 -.393E+00 -.160E-02 0.258E-02 -.164E-03 -.228E+02 0.836E+02 -.311E+02 0.230E+02 -.838E+02 0.316E+02 -.250E+00 0.168E+00 -.393E+00 -.160E-02 -.258E-02 -.164E-03 0.228E+02 0.836E+02 0.311E+02 -.230E+02 -.838E+02 -.316E+02 0.250E+00 0.168E+00 0.393E+00 0.160E-02 -.258E-02 0.164E-03 0.317E+02 -.206E+03 0.101E+03 -.420E+02 0.241E+03 -.120E+03 0.103E+02 -.349E+02 0.197E+02 -.106E-02 -.406E-03 -.920E-03 -.317E+02 -.206E+03 -.101E+03 0.420E+02 0.241E+03 0.120E+03 -.103E+02 -.349E+02 -.197E+02 0.106E-02 -.406E-03 0.920E-03 -.317E+02 0.206E+03 -.101E+03 0.420E+02 -.241E+03 0.120E+03 -.103E+02 0.349E+02 -.197E+02 0.106E-02 0.406E-03 0.920E-03 0.317E+02 0.206E+03 0.101E+03 -.420E+02 -.241E+03 -.120E+03 0.103E+02 0.349E+02 0.197E+02 -.106E-02 0.406E-03 -.920E-03 -.374E+01 0.219E+03 0.126E+03 -.588E+01 -.253E+03 -.148E+03 0.964E+01 0.346E+02 0.224E+02 0.700E-03 -.319E-02 -.110E-02 0.374E+01 0.219E+03 -.126E+03 0.588E+01 -.253E+03 0.148E+03 -.964E+01 0.346E+02 -.224E+02 -.699E-03 -.319E-02 0.110E-02 0.374E+01 -.219E+03 -.126E+03 0.588E+01 0.253E+03 0.148E+03 -.964E+01 -.346E+02 -.224E+02 -.700E-03 0.319E-02 0.110E-02 -.374E+01 -.219E+03 0.126E+03 -.588E+01 0.253E+03 -.148E+03 0.964E+01 -.346E+02 0.224E+02 0.699E-03 0.319E-02 -.110E-02 0.279E+02 -.693E+01 -.250E+03 -.423E+02 0.706E+01 0.292E+03 0.144E+02 -.155E+00 -.421E+02 0.231E-02 -.183E-02 -.413E-02 -.279E+02 -.693E+01 0.250E+03 0.423E+02 0.706E+01 -.292E+03 -.144E+02 -.155E+00 0.421E+02 -.231E-02 -.183E-02 0.413E-02 -.279E+02 0.693E+01 0.250E+03 0.423E+02 -.706E+01 -.292E+03 -.144E+02 0.155E+00 0.421E+02 -.231E-02 0.183E-02 0.413E-02 0.279E+02 0.693E+01 -.250E+03 -.423E+02 -.706E+01 0.292E+03 0.144E+02 0.155E+00 -.421E+02 0.231E-02 0.183E-02 -.413E-02 -.195E+02 -.205E+03 0.112E+03 0.116E+02 0.239E+03 -.131E+03 0.796E+01 -.340E+02 0.182E+02 0.329E-02 -.397E-02 0.876E-03 0.195E+02 -.205E+03 -.112E+03 -.116E+02 0.239E+03 0.131E+03 -.796E+01 -.340E+02 -.182E+02 -.329E-02 -.397E-02 -.876E-03 0.195E+02 0.205E+03 -.112E+03 -.116E+02 -.239E+03 0.131E+03 -.796E+01 0.340E+02 -.182E+02 -.329E-02 0.397E-02 -.876E-03 -.195E+02 0.205E+03 0.112E+03 0.116E+02 -.239E+03 -.131E+03 0.796E+01 0.340E+02 0.182E+02 0.329E-02 0.397E-02 0.876E-03 0.250E+02 0.198E+03 0.108E+03 -.361E+02 -.233E+03 -.126E+03 0.111E+02 0.342E+02 0.183E+02 -.321E-03 -.250E-02 -.758E-03 -.250E+02 0.198E+03 -.108E+03 0.361E+02 -.233E+03 0.126E+03 -.111E+02 0.342E+02 -.183E+02 0.322E-03 -.250E-02 0.758E-03 -.250E+02 -.198E+03 -.108E+03 0.361E+02 0.233E+03 0.126E+03 -.111E+02 -.342E+02 -.183E+02 0.321E-03 0.250E-02 0.758E-03 0.250E+02 -.198E+03 0.108E+03 -.361E+02 0.233E+03 -.126E+03 0.111E+02 -.342E+02 0.183E+02 -.322E-03 0.250E-02 -.758E-03 0.384E+02 0.293E+01 -.212E+03 -.498E+02 -.101E+01 0.250E+03 0.114E+02 -.192E+01 -.379E+02 -.342E-02 -.269E-02 0.627E-02 -.384E+02 0.293E+01 0.212E+03 0.498E+02 -.101E+01 -.250E+03 -.114E+02 -.192E+01 0.379E+02 0.342E-02 -.269E-02 -.627E-02 -.384E+02 -.293E+01 0.212E+03 0.498E+02 0.101E+01 -.250E+03 -.114E+02 0.192E+01 0.379E+02 0.342E-02 0.269E-02 -.627E-02 0.384E+02 -.293E+01 -.212E+03 -.498E+02 0.101E+01 0.250E+03 0.114E+02 0.192E+01 -.379E+02 -.342E-02 0.269E-02 0.627E-02 -.252E+03 -.475E+02 -.821E+01 0.293E+03 0.535E+02 0.113E+02 -.408E+02 -.597E+01 -.312E+01 -.489E-03 -.579E-03 -.109E-02 0.252E+03 -.475E+02 0.821E+01 -.293E+03 0.535E+02 -.113E+02 0.408E+02 -.597E+01 0.312E+01 0.490E-03 -.578E-03 0.109E-02 0.252E+03 0.475E+02 0.821E+01 -.293E+03 -.535E+02 -.113E+02 0.408E+02 0.597E+01 0.312E+01 0.489E-03 0.579E-03 0.109E-02 -.252E+03 0.475E+02 -.821E+01 0.293E+03 -.535E+02 0.113E+02 -.408E+02 0.597E+01 -.312E+01 -.490E-03 0.578E-03 -.109E-02 -.265E+03 0.182E+02 0.281E+01 0.312E+03 -.189E+02 -.227E+01 -.467E+02 0.711E+00 -.572E+00 0.812E-03 -.107E-02 0.908E-03 0.265E+03 0.182E+02 -.281E+01 -.312E+03 -.189E+02 0.227E+01 0.467E+02 0.711E+00 0.572E+00 -.812E-03 -.107E-02 -.908E-03 0.265E+03 -.182E+02 -.281E+01 -.312E+03 0.189E+02 0.227E+01 0.467E+02 -.711E+00 0.572E+00 -.812E-03 0.107E-02 -.908E-03 -.265E+03 -.182E+02 0.281E+01 0.312E+03 0.189E+02 -.227E+01 -.467E+02 -.711E+00 -.572E+00 0.812E-03 0.107E-02 0.908E-03 0.143E+01 -.156E-04 -.115E+03 -.128E+02 -.393E-11 0.802E+02 0.113E+02 -.271E-19 0.345E+02 -.795E-02 -.254E-06 0.340E-02 -.143E+01 0.156E-04 0.115E+03 0.128E+02 0.326E-11 -.802E+02 -.113E+02 0.271E-19 -.345E+02 0.795E-02 0.254E-06 -.340E-02 0.391E+01 0.643E-05 -.118E+03 -.988E+01 0.498E-11 0.855E+02 0.596E+01 0.000E+00 0.326E+02 0.231E-02 0.134E-06 0.257E-02 -.391E+01 -.643E-05 0.118E+03 0.988E+01 -.450E-11 -.855E+02 -.596E+01 0.000E+00 -.326E+02 -.231E-02 -.134E-06 -.257E-02 0.204E+02 0.563E+02 0.618E+00 -.229E+02 -.243E+02 -.118E+02 0.260E+01 -.320E+02 0.113E+02 -.250E-02 -.384E-03 -.826E-03 -.204E+02 0.563E+02 -.618E+00 0.229E+02 -.243E+02 0.118E+02 -.260E+01 -.320E+02 -.113E+02 0.250E-02 -.384E-03 0.826E-03 -.204E+02 -.563E+02 -.618E+00 0.229E+02 0.243E+02 0.118E+02 -.260E+01 0.320E+02 -.113E+02 0.250E-02 0.384E-03 0.826E-03 0.204E+02 -.563E+02 0.618E+00 -.229E+02 0.243E+02 -.118E+02 0.260E+01 0.320E+02 0.113E+02 -.250E-02 0.384E-03 -.826E-03 0.162E+02 -.107E+03 0.158E+03 -.508E+02 0.993E+02 -.177E+03 0.346E+02 0.728E+01 0.192E+02 -.882E-03 -.380E-02 -.315E-02 -.162E+02 -.107E+03 -.158E+03 0.508E+02 0.993E+02 0.177E+03 -.346E+02 0.728E+01 -.192E+02 0.882E-03 -.380E-02 0.315E-02 -.162E+02 0.107E+03 -.158E+03 0.508E+02 -.993E+02 0.177E+03 -.346E+02 -.728E+01 -.192E+02 0.882E-03 0.380E-02 0.315E-02 0.162E+02 0.107E+03 0.158E+03 -.508E+02 -.993E+02 -.177E+03 0.346E+02 -.728E+01 0.192E+02 -.882E-03 0.380E-02 -.315E-02 0.220E+02 0.145E+03 0.226E+02 -.553E+02 -.137E+03 -.873E+01 0.333E+02 -.820E+01 -.139E+02 0.247E-02 -.433E-02 -.192E-02 -.220E+02 0.145E+03 -.226E+02 0.553E+02 -.137E+03 0.873E+01 -.333E+02 -.820E+01 0.139E+02 -.247E-02 -.433E-02 0.192E-02 -.220E+02 -.145E+03 -.226E+02 0.553E+02 0.137E+03 0.873E+01 -.333E+02 0.820E+01 0.139E+02 -.247E-02 0.433E-02 0.192E-02 0.220E+02 -.145E+03 0.226E+02 -.553E+02 0.137E+03 -.873E+01 0.333E+02 0.820E+01 -.139E+02 0.247E-02 0.433E-02 -.192E-02 -.191E+02 0.374E+02 -.283E+02 0.398E+02 -.154E+02 0.407E+02 -.207E+02 -.220E+02 -.124E+02 -.181E-02 -.114E-02 0.710E-03 0.191E+02 0.374E+02 0.283E+02 -.398E+02 -.154E+02 -.407E+02 0.207E+02 -.220E+02 0.124E+02 0.181E-02 -.114E-02 -.710E-03 0.191E+02 -.374E+02 0.283E+02 -.398E+02 0.154E+02 -.407E+02 0.207E+02 0.220E+02 0.124E+02 0.181E-02 0.114E-02 -.710E-03 -.191E+02 -.374E+02 -.283E+02 0.398E+02 0.154E+02 0.407E+02 -.207E+02 0.220E+02 -.124E+02 -.181E-02 0.114E-02 0.710E-03 0.292E+02 0.184E-04 -.517E+02 -.577E+02 -.255E-11 0.289E+02 0.285E+02 0.000E+00 0.228E+02 0.470E-03 -.661E-07 0.507E-02 -.292E+02 -.184E-04 0.517E+02 0.577E+02 0.291E-11 -.289E+02 -.285E+02 0.000E+00 -.228E+02 -.470E-03 0.661E-07 -.507E-02 -.696E+02 -.763E-05 -.424E+02 0.774E+02 -.629E-12 0.445E+02 -.781E+01 0.000E+00 -.207E+01 -.911E-03 -.841E-07 0.160E-03 0.696E+02 0.763E-05 0.424E+02 -.774E+02 0.559E-12 -.445E+02 0.781E+01 0.000E+00 0.207E+01 0.911E-03 0.841E-07 -.160E-03 0.390E+02 -.126E-05 -.861E+02 -.438E+02 -.116E-11 0.932E+02 0.476E+01 0.000E+00 -.702E+01 0.148E-03 -.453E-07 -.348E-03 -.390E+02 0.126E-05 0.861E+02 0.438E+02 0.962E-12 -.932E+02 -.476E+01 0.000E+00 0.702E+01 -.148E-03 0.453E-07 0.348E-03 -.549E+02 0.542E-05 -.380E+02 0.619E+02 -.198E-12 0.405E+02 -.695E+01 0.000E+00 -.250E+01 0.642E-03 0.235E-07 0.517E-03 0.549E+02 -.542E-05 0.380E+02 -.619E+02 0.263E-12 -.405E+02 0.695E+01 0.000E+00 0.250E+01 -.642E-03 -.235E-07 -.517E-03 0.459E+02 -.176E-06 -.924E+02 -.509E+02 0.757E-12 0.993E+02 0.493E+01 -.424E-21 -.684E+01 -.208E-03 0.685E-08 0.921E-03 -.459E+02 0.176E-06 0.924E+02 0.509E+02 -.681E-12 -.993E+02 -.493E+01 0.424E-21 0.684E+01 0.208E-03 -.685E-08 -.921E-03 -.355E+02 0.276E+02 -.486E+02 0.398E+02 -.296E+02 0.538E+02 -.431E+01 0.190E+01 -.512E+01 -.567E-03 0.400E-04 -.289E-03 0.355E+02 0.276E+02 0.486E+02 -.398E+02 -.296E+02 -.538E+02 0.431E+01 0.190E+01 0.512E+01 0.567E-03 0.400E-04 0.289E-03 0.355E+02 -.276E+02 0.486E+02 -.398E+02 0.296E+02 -.538E+02 0.431E+01 -.190E+01 0.512E+01 0.567E-03 -.400E-04 0.289E-03 -.355E+02 -.276E+02 -.486E+02 0.398E+02 0.296E+02 0.538E+02 -.431E+01 -.190E+01 -.512E+01 -.567E-03 -.400E-04 -.289E-03 0.430E+02 0.663E+02 0.174E+02 -.476E+02 -.724E+02 -.190E+02 0.460E+01 0.610E+01 0.159E+01 -.269E-03 -.552E-04 -.609E-05 -.430E+02 0.663E+02 -.174E+02 0.476E+02 -.724E+02 0.190E+02 -.460E+01 0.610E+01 -.159E+01 0.269E-03 -.553E-04 0.608E-05 -.430E+02 -.663E+02 -.174E+02 0.476E+02 0.724E+02 0.190E+02 -.460E+01 -.610E+01 -.159E+01 0.269E-03 0.552E-04 0.609E-05 0.430E+02 -.663E+02 0.174E+02 -.476E+02 0.724E+02 -.190E+02 0.460E+01 -.610E+01 0.159E+01 -.269E-03 0.553E-04 -.608E-05 -.632E+02 -.192E+02 0.451E+02 0.702E+02 0.190E+02 -.485E+02 -.702E+01 0.274E+00 0.340E+01 -.442E-03 -.325E-03 0.512E-04 0.632E+02 -.192E+02 -.451E+02 -.702E+02 0.190E+02 0.485E+02 0.702E+01 0.274E+00 -.340E+01 0.442E-03 -.325E-03 -.512E-04 0.632E+02 0.192E+02 -.451E+02 -.702E+02 -.190E+02 0.485E+02 0.702E+01 -.274E+00 -.340E+01 0.442E-03 0.325E-03 -.512E-04 -.632E+02 0.192E+02 0.451E+02 0.702E+02 -.190E+02 -.485E+02 -.702E+01 -.274E+00 0.340E+01 -.442E-03 0.325E-03 0.512E-04 -.175E+02 -.460E+02 -.234E+02 0.186E+02 0.496E+02 0.303E+02 -.108E+01 -.361E+01 -.692E+01 0.610E-04 -.696E-03 -.685E-03 0.175E+02 -.460E+02 0.234E+02 -.186E+02 0.496E+02 -.303E+02 0.108E+01 -.361E+01 0.692E+01 -.611E-04 -.697E-03 0.685E-03 0.175E+02 0.460E+02 0.234E+02 -.186E+02 -.496E+02 -.303E+02 0.108E+01 0.361E+01 0.692E+01 -.610E-04 0.696E-03 0.685E-03 -.175E+02 0.460E+02 -.234E+02 0.186E+02 -.496E+02 0.303E+02 -.108E+01 0.361E+01 -.692E+01 0.611E-04 0.697E-03 -.685E-03 -.332E+02 0.152E+02 0.587E+02 0.363E+02 -.126E+02 -.656E+02 -.311E+01 -.267E+01 0.697E+01 0.406E-03 -.564E-03 -.684E-03 0.332E+02 0.152E+02 -.587E+02 -.363E+02 -.126E+02 0.656E+02 0.311E+01 -.267E+01 -.697E+01 -.406E-03 -.564E-03 0.684E-03 0.332E+02 -.152E+02 -.587E+02 -.363E+02 0.126E+02 0.656E+02 0.311E+01 0.267E+01 -.697E+01 -.406E-03 0.564E-03 0.684E-03 -.332E+02 -.152E+02 0.587E+02 0.363E+02 0.126E+02 -.656E+02 -.311E+01 0.267E+01 0.697E+01 0.406E-03 0.564E-03 -.684E-03 -.431E+02 0.675E+02 -.123E+02 0.478E+02 -.734E+02 0.151E+02 -.467E+01 0.590E+01 -.284E+01 0.477E-03 -.141E-02 0.672E-04 0.431E+02 0.675E+02 0.123E+02 -.478E+02 -.734E+02 -.151E+02 0.467E+01 0.590E+01 0.284E+01 -.477E-03 -.141E-02 -.672E-04 0.431E+02 -.675E+02 0.123E+02 -.478E+02 0.734E+02 -.151E+02 0.467E+01 -.590E+01 0.284E+01 -.477E-03 0.141E-02 -.672E-04 -.431E+02 -.675E+02 -.123E+02 0.478E+02 0.734E+02 0.151E+02 -.467E+01 -.590E+01 -.284E+01 0.477E-03 0.141E-02 0.672E-04 -.113E+01 0.805E+02 -.485E+01 0.167E+01 -.882E+02 0.451E+01 -.564E+00 0.765E+01 0.339E+00 -.435E-03 0.162E-03 0.512E-04 0.113E+01 0.805E+02 0.485E+01 -.167E+01 -.882E+02 -.451E+01 0.564E+00 0.765E+01 -.339E+00 0.435E-03 0.162E-03 -.512E-04 0.113E+01 -.805E+02 0.485E+01 -.167E+01 0.882E+02 -.451E+01 0.564E+00 -.765E+01 -.339E+00 0.435E-03 -.162E-03 -.512E-04 -.113E+01 -.805E+02 -.485E+01 0.167E+01 0.882E+02 0.451E+01 -.564E+00 -.765E+01 0.339E+00 -.435E-03 -.162E-03 0.512E-04 0.428E+02 -.105E+02 0.221E+02 -.492E+02 0.122E+02 -.261E+02 0.645E+01 -.172E+01 0.398E+01 -.239E-03 -.398E-03 0.301E-04 -.428E+02 -.105E+02 -.221E+02 0.492E+02 0.122E+02 0.261E+02 -.645E+01 -.172E+01 -.398E+01 0.239E-03 -.398E-03 -.300E-04 -.428E+02 0.105E+02 -.221E+02 0.492E+02 -.122E+02 0.261E+02 -.645E+01 0.172E+01 -.398E+01 0.239E-03 0.398E-03 -.301E-04 0.428E+02 0.105E+02 0.221E+02 -.492E+02 -.122E+02 -.261E+02 0.645E+01 0.172E+01 0.398E+01 -.239E-03 0.398E-03 0.300E-04 -.595E+02 0.539E-05 0.176E+02 0.665E+02 -.720E-13 -.202E+02 -.697E+01 -.169E-20 0.260E+01 0.645E-03 0.363E-07 0.210E-03 0.595E+02 -.539E-05 -.176E+02 -.665E+02 0.970E-13 0.202E+02 0.697E+01 0.169E-20 -.260E+01 -.645E-03 -.363E-07 -.210E-03 0.131E+02 0.165E-05 -.801E+02 -.135E+02 -.507E-12 0.882E+02 0.413E+00 0.000E+00 -.811E+01 0.312E-03 0.105E-07 0.222E-03 -.131E+02 -.165E-05 0.801E+02 0.135E+02 0.557E-12 -.882E+02 -.413E+00 0.000E+00 0.811E+01 -.312E-03 -.105E-07 -.222E-03 ----------------------------------------------------------------------------------------------- -.122E-09 -.973E-10 -.337E-09 -.972E-12 0.410E-12 0.313E-12 0.544E-14 -.222E-15 0.213E-13 0.572E-11 0.281E-10 0.254E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35176 0.00000 3.85861 -0.007614 0.000000 0.004497 5.47523 0.00000 5.52120 0.007614 0.000000 -0.004497 2.97013 0.00000 8.96685 0.004775 0.000000 -0.011670 15.85686 0.00000 0.41296 -0.004775 0.000000 0.011670 22.79936 4.93239 7.86414 0.004563 -0.000910 0.003524 15.70370 4.93239 1.43302 -0.004563 -0.000910 -0.003524 5.86566 3.09143 1.47435 -0.004563 0.000910 -0.003524 12.96133 3.09143 7.90546 0.004563 0.000910 0.003524 9.41350 0.00000 4.68990 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.49448 4.01191 4.71057 -0.000000 0.000000 0.000000 14.33251 4.01191 4.66924 -0.000000 0.000000 0.000000 19.47202 3.99562 2.20820 -0.011267 -0.009753 0.003954 19.03104 3.99562 7.08896 0.011267 -0.009753 -0.003954 9.19301 4.02820 7.13028 0.011267 0.009753 -0.003954 9.63398 4.02820 2.24953 -0.011267 0.009753 0.003954 21.12425 5.31402 4.81406 0.012334 0.000704 -0.004446 17.37882 5.31402 4.48310 -0.012334 0.000704 0.004446 7.54078 2.70980 4.52442 -0.012334 -0.000704 0.004446 11.28621 2.70980 4.85539 0.012334 -0.000704 -0.004446 16.89459 2.73406 9.23232 -0.008390 -0.015796 0.009128 21.60847 2.73406 0.06483 0.008390 -0.015796 -0.009128 11.77044 5.28976 0.10616 0.008390 0.015796 -0.009128 7.05655 5.28976 9.27365 -0.008390 0.015796 0.009128 3.74553 0.00000 2.73300 0.010520 0.000000 -0.010021 15.08146 0.00000 6.64681 -0.010520 0.000000 0.010021 2.14176 0.00000 5.97328 0.013461 0.000000 -0.011377 16.68523 0.00000 3.40652 -0.013461 0.000000 0.011377 23.16810 6.25210 1.14403 -0.005381 -0.001705 0.006747 15.33496 6.25210 8.15313 0.005381 -0.001705 -0.006747 5.49693 1.77172 8.19446 0.005381 0.001705 -0.006747 13.33006 1.77172 1.18535 -0.005381 0.001705 0.006747 20.27964 3.84457 8.65974 0.013048 -0.004864 0.006096 18.22343 3.84457 0.63742 -0.013048 -0.004864 -0.006096 8.38539 4.17925 0.67875 -0.013048 0.004864 -0.006096 10.44160 4.17925 8.70106 0.013048 0.004864 0.006096 20.67941 4.17937 3.96257 -0.003869 -0.018295 -0.011236 17.82365 4.17937 5.33459 0.003869 -0.018295 0.011236 7.98561 3.84445 5.37591 0.003869 0.018295 0.011236 10.84138 3.84445 4.00389 -0.003869 0.018295 -0.011236 20.55939 5.17981 6.16786 -0.008885 -0.010080 0.002593 17.94367 5.17981 3.12930 0.008885 -0.010080 -0.002593 8.10564 2.84401 3.17062 0.008885 0.010080 -0.002593 10.72135 2.84401 6.20919 -0.008885 0.010080 0.002593 20.69230 6.60655 4.18346 -0.012066 0.025663 -0.003383 17.81076 6.60655 5.11370 0.012066 0.025663 0.003383 7.97273 1.41727 5.15503 0.012066 -0.025663 0.003383 10.85426 1.41727 4.22478 -0.012066 -0.025663 -0.003383 20.25242 1.43547 8.99600 0.006368 0.007221 0.009705 18.25064 1.43547 0.30116 -0.006368 0.007221 -0.009705 8.41261 6.58835 0.34248 -0.006368 -0.007221 -0.009705 10.41438 6.58835 9.03733 0.006368 -0.007221 0.009705 21.09160 2.96523 1.45500 -0.001143 -0.007028 -0.016131 17.41146 2.96523 7.84216 0.001143 -0.007028 0.016131 7.57343 5.05859 7.88349 0.001143 0.007028 0.016131 11.25356 5.05859 1.49632 -0.001143 0.007028 -0.016131 22.61031 5.36249 4.89361 0.022895 0.006388 0.001196 15.89275 5.36249 4.40354 -0.022895 0.006388 -0.001196 6.05471 2.66133 4.44487 -0.022895 -0.006388 -0.001196 12.77228 2.66133 4.93494 0.022895 -0.006388 0.001196 3.40578 2.70585 0.16005 -0.022357 0.007323 0.002562 15.42121 2.70585 9.21976 0.022357 0.007323 -0.002562 25.25924 5.31797 9.17844 0.022357 -0.007323 -0.002562 13.24382 5.31797 0.11872 -0.022357 -0.007323 0.002562 0.58444 0.00000 2.00228 -0.028525 0.000000 -0.024695 18.24255 0.00000 7.37752 0.028525 0.000000 0.024695 9.96856 0.00000 6.64419 0.000622 0.000000 0.003657 8.85843 0.00000 2.73562 -0.000622 0.000000 -0.003657 3.63822 2.74199 6.11495 0.009715 0.000213 0.019134 15.18877 2.74199 3.26486 -0.009715 0.000213 -0.019134 25.02681 5.28183 3.22353 -0.009715 -0.000213 -0.019134 13.47626 5.28183 6.07363 0.009715 -0.000213 0.019134 20.18851 5.82721 1.56294 -0.002817 -0.015145 -0.005255 18.31455 5.82721 7.73422 0.002817 -0.015145 0.005255 8.47651 2.19661 7.77555 0.002817 0.015145 0.005255 10.35048 2.19661 1.60426 -0.002817 0.015145 -0.005255 19.81486 2.39317 6.02787 0.000792 0.002075 0.006228 18.68820 2.39317 3.26929 -0.000792 0.002075 -0.006228 8.85016 5.63065 3.31061 -0.000792 -0.002075 -0.006228 9.97683 5.63065 6.06920 0.000792 -0.002075 0.006228 3.57839 3.00594 3.20070 0.010067 0.009769 0.006637 15.24860 3.00594 6.17911 -0.010067 0.009769 -0.006637 25.08663 5.01788 6.13779 -0.010067 -0.009769 -0.006637 13.41643 5.01788 3.15937 0.010067 -0.009769 0.006637 12.31158 0.00000 7.81159 -0.006769 0.000000 0.008434 6.51541 0.00000 1.56822 0.006769 0.000000 -0.008434 1.52792 0.00000 2.27320 0.009912 0.000000 0.019367 17.29907 0.00000 7.10661 -0.009912 0.000000 -0.019367 0.05369 0.00000 2.81433 -0.015686 0.000000 0.026537 18.77330 0.00000 6.56548 0.015686 0.000000 -0.026537 10.90269 0.00000 6.99720 -0.009297 0.000000 0.015117 7.92430 0.00000 2.38261 0.009297 0.000000 -0.015117 9.40473 0.00000 7.43597 0.001061 0.000000 -0.004634 9.42226 0.00000 1.94384 -0.001061 0.000000 0.004634 4.25666 2.44309 6.85373 -0.017027 0.005069 -0.025928 14.57033 2.44309 2.52608 0.017027 0.005069 0.025928 24.40836 5.58073 2.48476 0.017027 -0.005069 0.025928 14.09470 5.58073 6.81240 -0.017027 -0.005069 -0.025928 3.06821 1.95848 5.92290 -0.006265 0.008078 0.001199 15.75878 1.95848 3.45691 0.006265 0.008078 -0.001199 25.59682 6.06534 3.41558 0.006265 -0.008078 -0.001199 12.90624 6.06534 5.88158 -0.006265 -0.008078 0.001199 21.08929 5.79632 1.15475 -0.001026 -0.001843 -0.021053 17.41377 5.79632 8.14241 0.001026 -0.001843 0.021053 7.57573 2.22750 8.18374 0.001026 0.001843 0.021053 11.25126 2.22750 1.19607 -0.001026 0.001843 -0.021053 20.34671 6.27629 2.42812 0.010735 0.014302 0.001572 18.15635 6.27629 6.86904 -0.010735 0.014302 -0.001572 8.31832 1.74753 6.91036 -0.010735 -0.014302 -0.001572 10.50867 1.74753 2.46945 0.010735 -0.014302 0.001572 20.21282 2.70819 5.18487 -0.000282 -0.004478 0.001420 18.29024 2.70819 4.11229 0.000282 -0.004478 -0.001420 8.45221 5.31563 4.15362 0.000282 0.004478 -0.001420 10.37478 5.31563 5.22619 -0.000282 0.004478 0.001420 20.40158 1.67840 6.36055 -0.013842 0.009765 0.009667 18.10148 1.67840 2.93660 0.013842 0.009765 -0.009667 8.26345 6.34542 2.97793 0.013842 -0.009765 -0.009667 10.56354 6.34542 6.40188 -0.013842 -0.009765 0.009667 3.64340 2.01918 3.15113 0.000338 -0.001777 0.001836 15.18359 2.01918 6.22868 -0.000338 -0.001777 -0.001836 25.02163 6.00464 6.18735 -0.000338 0.001777 -0.001836 13.48143 6.00464 3.10980 0.000338 0.001777 0.001836 22.42934 3.21318 2.60878 -0.014380 -0.008466 -0.002688 16.07372 3.21318 6.68838 0.014380 -0.008466 0.002688 6.23569 4.81064 6.72970 0.014380 0.008466 0.002688 12.59130 4.81064 2.65011 -0.014380 0.008466 -0.002688 13.25365 0.00000 7.49473 0.001019 0.000000 0.005625 5.57334 0.00000 1.88508 -0.001019 0.000000 -0.005625 12.29283 0.00000 8.79287 -0.002975 0.000000 0.010384 6.53416 0.00000 0.58694 0.002975 0.000000 -0.010384 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3090500067 eV energy without entropy= -689.3090500067 energy(sigma->0) = -689.30905001 d Force = 0.6723077E-03[ 0.472E-03, 0.873E-03] d Energy = 0.7182026E-03-0.459E-04 d Force = 0.6145477E+00[ 0.615E+00, 0.614E+00] d Ewald = 0.5814086E+00 0.331E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000718 1 .order -0.000672 -0.000869 -0.000475 (g-gl).g = 0.299E-02 g.g = 0.242E-02 gl.gl = 0.297E-02 g(Force) = 0.241E-02 g(Stress)= 0.115E-04 ortho =-0.164E-04 gamma = 1.00849 trial = 0.36154 opt step = 0.56868 (harmonic = 0.79757) maximal distance =0.00396569 next E = -689.309195 (d E = -0.00086) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6000229E-04 (-0.7822060E-02) number of electron 560.0000043 magnetization augmentation part 35.1280143 magnetization free energy = -0.676725922014E+03 energy without entropy= -0.676725922014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1417468E-03 (-0.1610280E-03) number of electron 560.0000043 magnetization augmentation part 35.1283266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9856 0.9856 free energy = -0.676726063761E+03 energy without entropy= -0.676726063761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.8739684E-05 (-0.2940755E-05) number of electron 560.0000043 magnetization augmentation part 35.1283266 magnetization free energy = -0.676726055021E+03 energy without entropy= -0.676726055021E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3904 2 -35.3904 3 -34.8661 4 -34.8661 5 -34.8164 6 -34.8164 7 -34.8164 8 -34.8164 9 -38.9999 10 -38.7613 11 -38.9003 12 -38.9003 13 -38.8633 14 -38.8633 15 -38.8633 16 -38.8633 17 -95.1147 18 -95.1147 19 -95.1147 20 -95.1147 21 -94.6121 22 -94.6121 23 -94.6121 24 -94.6121 25 -93.7987 26 -93.7987 27 -93.5212 28 -93.5212 29 -93.1295 30 -93.1295 31 -93.1295 32 -93.1295 33 -74.2173 34 -74.2173 35 -74.2173 36 -74.2173 37 -74.6761 38 -74.6761 39 -74.6761 40 -74.6761 41 -74.5622 42 -74.5622 43 -74.5622 44 -74.5622 45 -74.8068 46 -74.8068 47 -74.8068 48 -74.8068 49 -74.2343 50 -74.2343 51 -74.2343 52 -74.2343 53 -74.3119 54 -74.3119 55 -74.3119 56 -74.3119 57 -74.6913 58 -74.6913 59 -74.6913 60 -74.6913 61 -73.9610 62 -73.9610 63 -73.9610 64 -73.9610 65 -74.9924 66 -74.9924 67 -74.7943 68 -74.7943 69 -75.0697 70 -75.0697 71 -75.0697 72 -75.0697 73 -74.6682 74 -74.6682 75 -74.6682 76 -74.6682 77 -75.1019 78 -75.1019 79 -75.1019 80 -75.1019 81 -74.9386 82 -74.9386 83 -74.9386 84 -74.9386 85 -75.0461 86 -75.0461 87 -38.5282 88 -38.5282 89 -38.9613 90 -38.9613 91 -37.9566 92 -37.9566 93 -38.8455 94 -38.8455 95 -38.1318 96 -38.1317 97 -38.1318 98 -38.1317 99 -38.6482 100 -38.6483 101 -38.6482 102 -38.6483 103 -38.0422 104 -38.0421 105 -38.0422 106 -38.0421 107 -38.3193 108 -38.3194 109 -38.3193 110 -38.3194 111 -38.6604 112 -38.6604 113 -38.6604 114 -38.6604 115 -38.6546 116 -38.6546 117 -38.6546 118 -38.6546 119 -38.4392 120 -38.4392 121 -38.4392 122 -38.4392 123 -38.1810 124 -38.1810 125 -38.1810 126 -38.1810 127 -38.5139 128 -38.5139 129 -38.7167 130 -38.7167 E-fermi : -0.0619 XC(G=0): -8.6416 alpha+bet : -7.8892 Fermi energy: -0.0619175157 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1117 2.00000 2 -28.1117 2.00000 3 -27.6123 2.00000 4 -27.6121 2.00000 5 -27.5557 2.00000 6 -27.5556 2.00000 7 -27.5491 2.00000 8 -27.5490 2.00000 9 -23.5807 2.00000 10 -23.5708 2.00000 11 -23.5056 2.00000 12 -23.5021 2.00000 13 -23.0404 2.00000 14 -23.0353 2.00000 15 -22.9831 2.00000 16 -22.9787 2.00000 17 -19.9216 2.00000 18 -19.8994 2.00000 19 -19.8547 2.00000 20 -19.8434 2.00000 21 -19.7977 2.00000 22 -19.7952 2.00000 23 -19.7625 2.00000 24 -19.7182 2.00000 25 -19.6777 2.00000 26 -19.6724 2.00000 27 -19.6711 2.00000 28 -19.6374 2.00000 29 -19.6295 2.00000 30 -19.6262 2.00000 31 -19.5816 2.00000 32 -19.5790 2.00000 33 -19.5621 2.00000 34 -19.5583 2.00000 35 -19.5420 2.00000 36 -19.5040 2.00000 37 -19.3714 2.00000 38 -19.3543 2.00000 39 -19.3262 2.00000 40 -19.3164 2.00000 41 -19.3121 2.00000 42 -19.3070 2.00000 43 -19.2586 2.00000 44 -19.2520 2.00000 45 -19.2418 2.00000 46 -19.2350 2.00000 47 -19.2027 2.00000 48 -19.1989 2.00000 49 -19.1554 2.00000 50 -19.1423 2.00000 51 -18.9024 2.00000 52 -18.8598 2.00000 53 -18.8399 2.00000 54 -18.8218 2.00000 55 -18.8106 2.00000 56 -18.7967 2.00000 57 -18.7743 2.00000 58 -18.7731 2.00000 59 -18.7364 2.00000 60 -18.7257 2.00000 61 -18.6846 2.00000 62 -18.6695 2.00000 63 -13.4719 2.00000 64 -13.4708 2.00000 65 -13.1304 2.00000 66 -13.1279 2.00000 67 -12.9047 2.00000 68 -12.9016 2.00000 69 -12.7634 2.00000 70 -12.7608 2.00000 71 -11.6324 2.00000 72 -11.6320 2.00000 73 -11.6109 2.00000 74 -11.6086 2.00000 75 -11.5739 2.00000 76 -11.5737 2.00000 77 -11.1714 2.00000 78 -11.1637 2.00000 79 -11.1494 2.00000 80 -11.1425 2.00000 81 -11.1289 2.00000 82 -11.1276 2.00000 83 -11.1204 2.00000 84 -11.1094 2.00000 85 -11.0996 2.00000 86 -11.0942 2.00000 87 -11.0773 2.00000 88 -11.0741 2.00000 89 -11.0511 2.00000 90 -11.0483 2.00000 91 -11.0478 2.00000 92 -11.0460 2.00000 93 -11.0365 2.00000 94 -11.0351 2.00000 95 -9.5891 2.00000 96 -9.4050 2.00000 97 -9.3512 2.00000 98 -9.1781 2.00000 99 -8.9814 2.00000 100 -8.7467 2.00000 101 -8.7424 2.00000 102 -8.6221 2.00000 103 -8.0641 2.00000 104 -7.9818 2.00000 105 -7.7880 2.00000 106 -7.7663 2.00000 107 -7.7568 2.00000 108 -7.7449 2.00000 109 -7.6828 2.00000 110 -7.6678 2.00000 111 -7.5651 2.00000 112 -7.5534 2.00000 113 -7.5086 2.00000 114 -7.5043 2.00000 115 -7.4885 2.00000 116 -7.4626 2.00000 117 -7.4229 2.00000 118 -7.4202 2.00000 119 -7.3901 2.00000 120 -7.2826 2.00000 121 -7.2755 2.00000 122 -7.2393 2.00000 123 -7.1605 2.00000 124 -7.1305 2.00000 125 -7.0682 2.00000 126 -7.0164 2.00000 127 -6.9902 2.00000 128 -6.8394 2.00000 129 -6.8392 2.00000 130 -6.7316 2.00000 131 -6.6965 2.00000 132 -6.6779 2.00000 133 -6.6698 2.00000 134 -6.6139 2.00000 135 -6.5694 2.00000 136 -6.5580 2.00000 137 -6.4156 2.00000 138 -6.3517 2.00000 139 -6.2717 2.00000 140 -6.2600 2.00000 141 -6.2378 2.00000 142 -6.1150 2.00000 143 -6.1143 2.00000 144 -6.1079 2.00000 145 -5.9000 2.00000 146 -5.8906 2.00000 147 -5.7150 2.00000 148 -5.6784 2.00000 149 -5.4397 2.00000 150 -5.3909 2.00000 151 -5.2357 2.00000 152 -5.2035 2.00000 153 -5.0226 2.00000 154 -4.9466 2.00000 155 -4.9435 2.00000 156 -4.8065 2.00000 157 -4.7960 2.00000 158 -4.7524 2.00000 159 -4.6561 2.00000 160 -4.6393 2.00000 161 -4.6113 2.00000 162 -4.5496 2.00000 163 -4.5150 2.00000 164 -4.4814 2.00000 165 -4.3493 2.00000 166 -4.3422 2.00000 167 -4.1512 2.00000 168 -4.1320 2.00000 169 -3.9057 2.00000 170 -3.7994 2.00000 171 -3.7988 2.00000 172 -3.7786 2.00000 173 -3.7034 2.00000 174 -3.6806 2.00000 175 -3.6134 2.00000 176 -3.5604 2.00000 177 -3.4932 2.00000 178 -3.4608 2.00000 179 -3.4589 2.00000 180 -3.3936 2.00000 181 -3.3363 2.00000 182 -3.2867 2.00000 183 -3.2722 2.00000 184 -3.2432 2.00000 185 -3.2336 2.00000 186 -3.2258 2.00000 187 -3.1856 2.00000 188 -3.1706 2.00000 189 -3.0983 2.00000 190 -3.0965 2.00000 191 -3.0938 2.00000 192 -3.0179 2.00000 193 -2.9463 2.00000 194 -2.9454 2.00000 195 -2.8805 2.00000 196 -2.8517 2.00000 197 -2.8368 2.00000 198 -2.8133 2.00000 199 -2.7720 2.00000 200 -2.7429 2.00000 201 -2.7332 2.00000 202 -2.7097 2.00000 203 -2.5581 2.00000 204 -2.5142 2.00000 205 -2.5137 2.00000 206 -2.4822 2.00000 207 -2.4789 2.00000 208 -2.4677 2.00000 209 -2.3747 2.00000 210 -2.3424 2.00000 211 -2.3288 2.00000 212 -2.3235 2.00000 213 -2.2785 2.00000 214 -2.2458 2.00000 215 -2.2412 2.00000 216 -2.1985 2.00000 217 -2.1573 2.00000 218 -2.1180 2.00000 219 -2.0008 2.00000 220 -1.9700 2.00000 221 -1.9418 2.00000 222 -1.8992 2.00000 223 -1.8245 2.00000 224 -1.8152 2.00000 225 -1.7958 2.00000 226 -1.7930 2.00000 227 -1.7616 2.00000 228 -1.6579 2.00000 229 -1.6513 2.00000 230 -1.6435 2.00000 231 -1.5914 2.00000 232 -1.5798 2.00000 233 -1.5532 2.00000 234 -1.5447 2.00000 235 -1.4334 2.00000 236 -1.4244 2.00000 237 -1.3944 2.00000 238 -1.3865 2.00000 239 -1.3624 2.00000 240 -1.3451 2.00000 241 -1.3249 2.00000 242 -1.3120 2.00000 243 -1.2982 2.00000 244 -1.2902 2.00000 245 -1.2483 2.00000 246 -1.2312 2.00000 247 -1.2183 2.00000 248 -1.1941 2.00000 249 -1.1671 2.00000 250 -1.1473 2.00000 251 -1.1056 2.00000 252 -1.0773 2.00000 253 -1.0753 2.00000 254 -1.0686 2.00000 255 -1.0349 2.00000 256 -0.9916 2.00000 257 -0.9806 2.00000 258 -0.9385 2.00000 259 -0.9358 2.00000 260 -0.9164 2.00000 261 -0.8972 2.00000 262 -0.8892 2.00000 263 -0.8874 2.00000 264 -0.8825 2.00000 265 -0.8513 2.00000 266 -0.8336 2.00000 267 -0.7806 2.00000 268 -0.7347 2.00000 269 -0.7077 2.00000 270 -0.6627 2.00000 271 -0.6488 2.00000 272 -0.6364 2.00000 273 -0.6201 2.00000 274 -0.6118 2.00000 275 -0.5774 2.00000 276 -0.5562 2.00000 277 -0.4693 2.00000 278 -0.4668 2.00000 279 -0.3728 2.00000 280 -0.3338 2.00000 281 4.6512 0.00000 282 5.7814 0.00000 283 5.9278 0.00000 284 6.3798 0.00000 285 6.3981 0.00000 286 6.5361 0.00000 287 6.5487 0.00000 288 6.6748 0.00000 289 6.8360 0.00000 290 6.8892 0.00000 291 7.0917 0.00000 292 7.1384 0.00000 293 7.1826 0.00000 294 7.2344 0.00000 295 7.2712 0.00000 296 7.3235 0.00000 297 7.3566 0.00000 298 7.3978 0.00000 299 7.6433 0.00000 300 7.6940 0.00000 301 7.7228 0.00000 302 7.7312 0.00000 303 7.7393 0.00000 304 7.7713 0.00000 305 7.7909 0.00000 306 7.8524 0.00000 307 7.8755 0.00000 308 7.9008 0.00000 309 7.9115 0.00000 310 7.9464 0.00000 311 7.9634 0.00000 312 7.9680 0.00000 313 7.9994 0.00000 314 8.0470 0.00000 315 8.1039 0.00000 316 8.1046 0.00000 317 8.1198 0.00000 318 8.1709 0.00000 319 8.1871 0.00000 320 8.1973 0.00000 321 8.2457 0.00000 322 8.2826 0.00000 323 8.3074 0.00000 324 8.4222 0.00000 325 8.4295 0.00000 326 8.4331 0.00000 327 8.4340 0.00000 328 8.4390 0.00000 329 8.5322 0.00000 330 8.5460 0.00000 331 8.6272 0.00000 332 8.6405 0.00000 333 8.6430 0.00000 334 8.6949 0.00000 335 8.7083 0.00000 336 8.7712 0.00000 337 8.8146 0.00000 338 8.8344 0.00000 339 8.9078 0.00000 340 8.9219 0.00000 341 8.9254 0.00000 342 8.9565 0.00000 343 8.9987 0.00000 344 9.0236 0.00000 345 9.0358 0.00000 346 9.1043 0.00000 347 9.1186 0.00000 348 9.1318 0.00000 349 9.1634 0.00000 350 9.1866 0.00000 351 9.2081 0.00000 352 9.2318 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1117 2.00000 2 -28.1117 2.00000 3 -27.6122 2.00000 4 -27.6122 2.00000 5 -27.5557 2.00000 6 -27.5557 2.00000 7 -27.5491 2.00000 8 -27.5491 2.00000 9 -23.5800 2.00000 10 -23.5716 2.00000 11 -23.5064 2.00000 12 -23.5012 2.00000 13 -23.0409 2.00000 14 -23.0348 2.00000 15 -22.9825 2.00000 16 -22.9793 2.00000 17 -19.9160 2.00000 18 -19.9065 2.00000 19 -19.8518 2.00000 20 -19.8427 2.00000 21 -19.7978 2.00000 22 -19.7969 2.00000 23 -19.7605 2.00000 24 -19.7257 2.00000 25 -19.6750 2.00000 26 -19.6748 2.00000 27 -19.6637 2.00000 28 -19.6350 2.00000 29 -19.6342 2.00000 30 -19.6243 2.00000 31 -19.5874 2.00000 32 -19.5808 2.00000 33 -19.5592 2.00000 34 -19.5572 2.00000 35 -19.5419 2.00000 36 -19.5031 2.00000 37 -19.3708 2.00000 38 -19.3546 2.00000 39 -19.3266 2.00000 40 -19.3140 2.00000 41 -19.3127 2.00000 42 -19.3081 2.00000 43 -19.2551 2.00000 44 -19.2501 2.00000 45 -19.2492 2.00000 46 -19.2355 2.00000 47 -19.2027 2.00000 48 -19.1959 2.00000 49 -19.1522 2.00000 50 -19.1462 2.00000 51 -18.9023 2.00000 52 -18.8603 2.00000 53 -18.8399 2.00000 54 -18.8223 2.00000 55 -18.8108 2.00000 56 -18.7958 2.00000 57 -18.7743 2.00000 58 -18.7725 2.00000 59 -18.7366 2.00000 60 -18.7257 2.00000 61 -18.6849 2.00000 62 -18.6694 2.00000 63 -13.4717 2.00000 64 -13.4711 2.00000 65 -13.1306 2.00000 66 -13.1276 2.00000 67 -12.9035 2.00000 68 -12.9029 2.00000 69 -12.7622 2.00000 70 -12.7617 2.00000 71 -11.6326 2.00000 72 -11.6321 2.00000 73 -11.6102 2.00000 74 -11.6093 2.00000 75 -11.5738 2.00000 76 -11.5737 2.00000 77 -11.1683 2.00000 78 -11.1681 2.00000 79 -11.1470 2.00000 80 -11.1466 2.00000 81 -11.1244 2.00000 82 -11.1237 2.00000 83 -11.1197 2.00000 84 -11.1186 2.00000 85 -11.0954 2.00000 86 -11.0951 2.00000 87 -11.0759 2.00000 88 -11.0759 2.00000 89 -11.0503 2.00000 90 -11.0500 2.00000 91 -11.0470 2.00000 92 -11.0469 2.00000 93 -11.0356 2.00000 94 -11.0356 2.00000 95 -9.5830 2.00000 96 -9.4146 2.00000 97 -9.3466 2.00000 98 -9.1909 2.00000 99 -8.9435 2.00000 100 -8.7923 2.00000 101 -8.7328 2.00000 102 -8.6146 2.00000 103 -8.0368 2.00000 104 -8.0108 2.00000 105 -7.7980 2.00000 106 -7.7767 2.00000 107 -7.7348 2.00000 108 -7.7192 2.00000 109 -7.6955 2.00000 110 -7.6337 2.00000 111 -7.6123 2.00000 112 -7.5461 2.00000 113 -7.5421 2.00000 114 -7.5246 2.00000 115 -7.4636 2.00000 116 -7.4342 2.00000 117 -7.4140 2.00000 118 -7.4072 2.00000 119 -7.3835 2.00000 120 -7.3225 2.00000 121 -7.2645 2.00000 122 -7.2124 2.00000 123 -7.1734 2.00000 124 -7.1459 2.00000 125 -7.0520 2.00000 126 -7.0174 2.00000 127 -6.9670 2.00000 128 -6.9660 2.00000 129 -6.7925 2.00000 130 -6.7260 2.00000 131 -6.6803 2.00000 132 -6.6712 2.00000 133 -6.6471 2.00000 134 -6.6101 2.00000 135 -6.5672 2.00000 136 -6.5548 2.00000 137 -6.4381 2.00000 138 -6.3438 2.00000 139 -6.2784 2.00000 140 -6.2522 2.00000 141 -6.2486 2.00000 142 -6.1190 2.00000 143 -6.1112 2.00000 144 -6.1072 2.00000 145 -5.9083 2.00000 146 -5.8832 2.00000 147 -5.7073 2.00000 148 -5.6847 2.00000 149 -5.4218 2.00000 150 -5.4023 2.00000 151 -5.2608 2.00000 152 -5.2017 2.00000 153 -5.0015 2.00000 154 -4.9798 2.00000 155 -4.8683 2.00000 156 -4.8268 2.00000 157 -4.7555 2.00000 158 -4.7286 2.00000 159 -4.7119 2.00000 160 -4.6536 2.00000 161 -4.6312 2.00000 162 -4.5473 2.00000 163 -4.4939 2.00000 164 -4.4898 2.00000 165 -4.3600 2.00000 166 -4.3482 2.00000 167 -4.1578 2.00000 168 -4.1280 2.00000 169 -3.9198 2.00000 170 -3.8098 2.00000 171 -3.7888 2.00000 172 -3.7643 2.00000 173 -3.6957 2.00000 174 -3.6860 2.00000 175 -3.6191 2.00000 176 -3.5816 2.00000 177 -3.4796 2.00000 178 -3.4746 2.00000 179 -3.4558 2.00000 180 -3.4094 2.00000 181 -3.3314 2.00000 182 -3.2916 2.00000 183 -3.2655 2.00000 184 -3.2476 2.00000 185 -3.1989 2.00000 186 -3.1983 2.00000 187 -3.1754 2.00000 188 -3.1488 2.00000 189 -3.1437 2.00000 190 -3.1009 2.00000 191 -3.0782 2.00000 192 -3.0118 2.00000 193 -2.9587 2.00000 194 -2.9396 2.00000 195 -2.9266 2.00000 196 -2.8560 2.00000 197 -2.8348 2.00000 198 -2.7830 2.00000 199 -2.7547 2.00000 200 -2.7493 2.00000 201 -2.7442 2.00000 202 -2.6932 2.00000 203 -2.5277 2.00000 204 -2.5173 2.00000 205 -2.5108 2.00000 206 -2.4986 2.00000 207 -2.4785 2.00000 208 -2.4751 2.00000 209 -2.3864 2.00000 210 -2.3460 2.00000 211 -2.3232 2.00000 212 -2.3172 2.00000 213 -2.2736 2.00000 214 -2.2470 2.00000 215 -2.2407 2.00000 216 -2.2037 2.00000 217 -2.1495 2.00000 218 -2.1274 2.00000 219 -1.9891 2.00000 220 -1.9711 2.00000 221 -1.9485 2.00000 222 -1.9449 2.00000 223 -1.8394 2.00000 224 -1.8210 2.00000 225 -1.7861 2.00000 226 -1.7709 2.00000 227 -1.7134 2.00000 228 -1.6825 2.00000 229 -1.6558 2.00000 230 -1.6535 2.00000 231 -1.5788 2.00000 232 -1.5731 2.00000 233 -1.5700 2.00000 234 -1.5125 2.00000 235 -1.4713 2.00000 236 -1.4073 2.00000 237 -1.3947 2.00000 238 -1.3826 2.00000 239 -1.3544 2.00000 240 -1.3485 2.00000 241 -1.3420 2.00000 242 -1.3224 2.00000 243 -1.2852 2.00000 244 -1.2684 2.00000 245 -1.2547 2.00000 246 -1.2506 2.00000 247 -1.1968 2.00000 248 -1.1932 2.00000 249 -1.1785 2.00000 250 -1.1257 2.00000 251 -1.1036 2.00000 252 -1.1031 2.00000 253 -1.0838 2.00000 254 -1.0629 2.00000 255 -1.0482 2.00000 256 -0.9876 2.00000 257 -0.9710 2.00000 258 -0.9420 2.00000 259 -0.9378 2.00000 260 -0.9212 2.00000 261 -0.9123 2.00000 262 -0.9017 2.00000 263 -0.8899 2.00000 264 -0.8837 2.00000 265 -0.8125 2.00000 266 -0.8105 2.00000 267 -0.7874 2.00000 268 -0.7271 2.00000 269 -0.6973 2.00000 270 -0.6620 2.00000 271 -0.6562 2.00000 272 -0.6405 2.00000 273 -0.6310 2.00000 274 -0.6194 2.00000 275 -0.5720 2.00000 276 -0.5674 2.00000 277 -0.5154 2.00000 278 -0.3927 2.00000 279 -0.3845 2.00000 280 -0.3584 2.00000 281 5.0292 0.00000 282 5.1362 0.00000 283 6.1003 0.00000 284 6.1427 0.00000 285 6.5096 0.00000 286 6.5350 0.00000 287 6.5471 0.00000 288 6.7527 0.00000 289 6.9293 0.00000 290 7.0711 0.00000 291 7.0775 0.00000 292 7.1271 0.00000 293 7.2458 0.00000 294 7.2667 0.00000 295 7.3042 0.00000 296 7.3648 0.00000 297 7.3911 0.00000 298 7.5412 0.00000 299 7.5416 0.00000 300 7.6004 0.00000 301 7.6377 0.00000 302 7.6746 0.00000 303 7.7402 0.00000 304 7.7534 0.00000 305 7.7998 0.00000 306 7.8021 0.00000 307 7.8442 0.00000 308 7.8856 0.00000 309 7.8996 0.00000 310 7.9151 0.00000 311 7.9542 0.00000 312 7.9600 0.00000 313 8.0273 0.00000 314 8.0304 0.00000 315 8.0621 0.00000 316 8.0810 0.00000 317 8.1621 0.00000 318 8.1887 0.00000 319 8.2104 0.00000 320 8.2533 0.00000 321 8.2666 0.00000 322 8.2888 0.00000 323 8.3423 0.00000 324 8.3463 0.00000 325 8.3750 0.00000 326 8.4056 0.00000 327 8.4176 0.00000 328 8.4392 0.00000 329 8.5029 0.00000 330 8.5348 0.00000 331 8.5805 0.00000 332 8.5844 0.00000 333 8.6466 0.00000 334 8.7317 0.00000 335 8.7365 0.00000 336 8.8214 0.00000 337 8.8268 0.00000 338 8.8450 0.00000 339 8.8582 0.00000 340 8.9338 0.00000 341 8.9587 0.00000 342 8.9593 0.00000 343 8.9838 0.00000 344 8.9949 0.00000 345 9.0367 0.00000 346 9.0670 0.00000 347 9.1411 0.00000 348 9.1658 0.00000 349 9.2003 0.00000 350 9.2222 0.00000 351 9.2289 0.00000 352 9.2466 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1117 2.00000 2 -28.1117 2.00000 3 -27.6122 2.00000 4 -27.6121 2.00000 5 -27.5558 2.00000 6 -27.5556 2.00000 7 -27.5491 2.00000 8 -27.5490 2.00000 9 -23.5792 2.00000 10 -23.5724 2.00000 11 -23.5073 2.00000 12 -23.5004 2.00000 13 -23.0415 2.00000 14 -23.0342 2.00000 15 -22.9820 2.00000 16 -22.9799 2.00000 17 -19.9233 2.00000 18 -19.8967 2.00000 19 -19.8527 2.00000 20 -19.8426 2.00000 21 -19.7994 2.00000 22 -19.7967 2.00000 23 -19.7573 2.00000 24 -19.7309 2.00000 25 -19.6807 2.00000 26 -19.6663 2.00000 27 -19.6622 2.00000 28 -19.6349 2.00000 29 -19.6345 2.00000 30 -19.6310 2.00000 31 -19.5859 2.00000 32 -19.5810 2.00000 33 -19.5580 2.00000 34 -19.5563 2.00000 35 -19.5435 2.00000 36 -19.5021 2.00000 37 -19.3681 2.00000 38 -19.3557 2.00000 39 -19.3284 2.00000 40 -19.3171 2.00000 41 -19.3111 2.00000 42 -19.3057 2.00000 43 -19.2535 2.00000 44 -19.2530 2.00000 45 -19.2437 2.00000 46 -19.2421 2.00000 47 -19.2060 2.00000 48 -19.1892 2.00000 49 -19.1507 2.00000 50 -19.1495 2.00000 51 -18.9020 2.00000 52 -18.8610 2.00000 53 -18.8396 2.00000 54 -18.8233 2.00000 55 -18.8106 2.00000 56 -18.7951 2.00000 57 -18.7745 2.00000 58 -18.7719 2.00000 59 -18.7369 2.00000 60 -18.7257 2.00000 61 -18.6853 2.00000 62 -18.6693 2.00000 63 -13.4725 2.00000 64 -13.4703 2.00000 65 -13.1307 2.00000 66 -13.1273 2.00000 67 -12.9042 2.00000 68 -12.9021 2.00000 69 -12.7637 2.00000 70 -12.7602 2.00000 71 -11.6333 2.00000 72 -11.6318 2.00000 73 -11.6100 2.00000 74 -11.6094 2.00000 75 -11.5739 2.00000 76 -11.5736 2.00000 77 -11.1711 2.00000 78 -11.1640 2.00000 79 -11.1497 2.00000 80 -11.1418 2.00000 81 -11.1286 2.00000 82 -11.1282 2.00000 83 -11.1199 2.00000 84 -11.1107 2.00000 85 -11.1005 2.00000 86 -11.0938 2.00000 87 -11.0774 2.00000 88 -11.0739 2.00000 89 -11.0518 2.00000 90 -11.0492 2.00000 91 -11.0472 2.00000 92 -11.0454 2.00000 93 -11.0364 2.00000 94 -11.0352 2.00000 95 -9.5832 2.00000 96 -9.4073 2.00000 97 -9.3489 2.00000 98 -9.1860 2.00000 99 -8.9502 2.00000 100 -8.7861 2.00000 101 -8.7842 2.00000 102 -8.5668 2.00000 103 -8.0520 2.00000 104 -7.9736 2.00000 105 -7.8093 2.00000 106 -7.8046 2.00000 107 -7.7241 2.00000 108 -7.7091 2.00000 109 -7.7060 2.00000 110 -7.6672 2.00000 111 -7.6038 2.00000 112 -7.5411 2.00000 113 -7.5042 2.00000 114 -7.4894 2.00000 115 -7.4714 2.00000 116 -7.4693 2.00000 117 -7.4259 2.00000 118 -7.3897 2.00000 119 -7.3645 2.00000 120 -7.3388 2.00000 121 -7.2678 2.00000 122 -7.2331 2.00000 123 -7.1956 2.00000 124 -7.1350 2.00000 125 -7.0674 2.00000 126 -7.0098 2.00000 127 -6.9451 2.00000 128 -6.9116 2.00000 129 -6.8702 2.00000 130 -6.7345 2.00000 131 -6.6698 2.00000 132 -6.6646 2.00000 133 -6.6486 2.00000 134 -6.5876 2.00000 135 -6.5757 2.00000 136 -6.5462 2.00000 137 -6.4189 2.00000 138 -6.3717 2.00000 139 -6.2746 2.00000 140 -6.2521 2.00000 141 -6.2450 2.00000 142 -6.1200 2.00000 143 -6.1161 2.00000 144 -6.1026 2.00000 145 -5.9184 2.00000 146 -5.8753 2.00000 147 -5.6988 2.00000 148 -5.6876 2.00000 149 -5.4558 2.00000 150 -5.3581 2.00000 151 -5.2826 2.00000 152 -5.2004 2.00000 153 -5.0302 2.00000 154 -4.9509 2.00000 155 -4.8780 2.00000 156 -4.7911 2.00000 157 -4.7220 2.00000 158 -4.7162 2.00000 159 -4.6981 2.00000 160 -4.6978 2.00000 161 -4.6458 2.00000 162 -4.5683 2.00000 163 -4.5432 2.00000 164 -4.4345 2.00000 165 -4.3655 2.00000 166 -4.3555 2.00000 167 -4.1617 2.00000 168 -4.1236 2.00000 169 -3.9362 2.00000 170 -3.7918 2.00000 171 -3.7794 2.00000 172 -3.7775 2.00000 173 -3.7159 2.00000 174 -3.6882 2.00000 175 -3.5892 2.00000 176 -3.5718 2.00000 177 -3.4892 2.00000 178 -3.4843 2.00000 179 -3.4310 2.00000 180 -3.4189 2.00000 181 -3.3469 2.00000 182 -3.2993 2.00000 183 -3.2511 2.00000 184 -3.2473 2.00000 185 -3.2184 2.00000 186 -3.1856 2.00000 187 -3.1846 2.00000 188 -3.1605 2.00000 189 -3.1119 2.00000 190 -3.1067 2.00000 191 -3.0646 2.00000 192 -3.0570 2.00000 193 -2.9614 2.00000 194 -2.9242 2.00000 195 -2.8836 2.00000 196 -2.8469 2.00000 197 -2.8149 2.00000 198 -2.7847 2.00000 199 -2.7798 2.00000 200 -2.7704 2.00000 201 -2.7233 2.00000 202 -2.6932 2.00000 203 -2.5560 2.00000 204 -2.5230 2.00000 205 -2.5027 2.00000 206 -2.4863 2.00000 207 -2.4843 2.00000 208 -2.4479 2.00000 209 -2.3964 2.00000 210 -2.3557 2.00000 211 -2.3454 2.00000 212 -2.2892 2.00000 213 -2.2514 2.00000 214 -2.2512 2.00000 215 -2.2421 2.00000 216 -2.2136 2.00000 217 -2.1424 2.00000 218 -2.1420 2.00000 219 -2.0027 2.00000 220 -1.9818 2.00000 221 -1.9344 2.00000 222 -1.8692 2.00000 223 -1.8451 2.00000 224 -1.8339 2.00000 225 -1.8305 2.00000 226 -1.7921 2.00000 227 -1.7309 2.00000 228 -1.6806 2.00000 229 -1.6537 2.00000 230 -1.6280 2.00000 231 -1.5920 2.00000 232 -1.5795 2.00000 233 -1.5687 2.00000 234 -1.4989 2.00000 235 -1.4432 2.00000 236 -1.4405 2.00000 237 -1.3945 2.00000 238 -1.3874 2.00000 239 -1.3672 2.00000 240 -1.3442 2.00000 241 -1.3397 2.00000 242 -1.3252 2.00000 243 -1.3171 2.00000 244 -1.2654 2.00000 245 -1.2545 2.00000 246 -1.2277 2.00000 247 -1.2152 2.00000 248 -1.1903 2.00000 249 -1.1598 2.00000 250 -1.1453 2.00000 251 -1.1051 2.00000 252 -1.0722 2.00000 253 -1.0646 2.00000 254 -1.0489 2.00000 255 -1.0246 2.00000 256 -0.9946 2.00000 257 -0.9808 2.00000 258 -0.9649 2.00000 259 -0.9615 2.00000 260 -0.9319 2.00000 261 -0.9212 2.00000 262 -0.8998 2.00000 263 -0.8863 2.00000 264 -0.8612 2.00000 265 -0.8197 2.00000 266 -0.7934 2.00000 267 -0.7821 2.00000 268 -0.7294 2.00000 269 -0.6892 2.00000 270 -0.6882 2.00000 271 -0.6550 2.00000 272 -0.6375 2.00000 273 -0.6329 2.00000 274 -0.6156 2.00000 275 -0.5761 2.00000 276 -0.5635 2.00000 277 -0.5024 2.00000 278 -0.4426 2.00000 279 -0.3799 2.00000 280 -0.3260 2.00000 281 5.2399 0.00000 282 5.3545 0.00000 283 5.3903 0.00000 284 6.0227 0.00000 285 6.4752 0.00000 286 6.6221 0.00000 287 6.8281 0.00000 288 6.8282 0.00000 289 7.0074 0.00000 290 7.0960 0.00000 291 7.1203 0.00000 292 7.1467 0.00000 293 7.1749 0.00000 294 7.3545 0.00000 295 7.3547 0.00000 296 7.3692 0.00000 297 7.3911 0.00000 298 7.4524 0.00000 299 7.5766 0.00000 300 7.5813 0.00000 301 7.6388 0.00000 302 7.6781 0.00000 303 7.7013 0.00000 304 7.7163 0.00000 305 7.7788 0.00000 306 7.8088 0.00000 307 7.8408 0.00000 308 7.8525 0.00000 309 7.8861 0.00000 310 7.8926 0.00000 311 7.9472 0.00000 312 7.9586 0.00000 313 8.0277 0.00000 314 8.0313 0.00000 315 8.1108 0.00000 316 8.1181 0.00000 317 8.1643 0.00000 318 8.1815 0.00000 319 8.2046 0.00000 320 8.2114 0.00000 321 8.2314 0.00000 322 8.2621 0.00000 323 8.3737 0.00000 324 8.3941 0.00000 325 8.3990 0.00000 326 8.4282 0.00000 327 8.4607 0.00000 328 8.4985 0.00000 329 8.5049 0.00000 330 8.5352 0.00000 331 8.5660 0.00000 332 8.6217 0.00000 333 8.6969 0.00000 334 8.7410 0.00000 335 8.7540 0.00000 336 8.7606 0.00000 337 8.7819 0.00000 338 8.8100 0.00000 339 8.8112 0.00000 340 8.8331 0.00000 341 8.8447 0.00000 342 8.9143 0.00000 343 8.9418 0.00000 344 9.0111 0.00000 345 9.0432 0.00000 346 9.0513 0.00000 347 9.0585 0.00000 348 9.1053 0.00000 349 9.1350 0.00000 350 9.1972 0.00000 351 9.2966 0.00000 352 9.2984 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1117 2.00000 2 -28.1117 2.00000 3 -27.6123 2.00000 4 -27.6121 2.00000 5 -27.5557 2.00000 6 -27.5556 2.00000 7 -27.5491 2.00000 8 -27.5490 2.00000 9 -23.5805 2.00000 10 -23.5706 2.00000 11 -23.5055 2.00000 12 -23.5020 2.00000 13 -23.0405 2.00000 14 -23.0355 2.00000 15 -22.9832 2.00000 16 -22.9787 2.00000 17 -19.9262 2.00000 18 -19.9044 2.00000 19 -19.8516 2.00000 20 -19.8465 2.00000 21 -19.7969 2.00000 22 -19.7954 2.00000 23 -19.7631 2.00000 24 -19.7099 2.00000 25 -19.6823 2.00000 26 -19.6721 2.00000 27 -19.6489 2.00000 28 -19.6417 2.00000 29 -19.6357 2.00000 30 -19.6281 2.00000 31 -19.5843 2.00000 32 -19.5784 2.00000 33 -19.5655 2.00000 34 -19.5566 2.00000 35 -19.5505 2.00000 36 -19.4906 2.00000 37 -19.3698 2.00000 38 -19.3534 2.00000 39 -19.3261 2.00000 40 -19.3154 2.00000 41 -19.3108 2.00000 42 -19.3081 2.00000 43 -19.2593 2.00000 44 -19.2518 2.00000 45 -19.2450 2.00000 46 -19.2217 2.00000 47 -19.1997 2.00000 48 -19.1958 2.00000 49 -19.1657 2.00000 50 -19.1488 2.00000 51 -18.9023 2.00000 52 -18.8605 2.00000 53 -18.8412 2.00000 54 -18.8243 2.00000 55 -18.8114 2.00000 56 -18.7965 2.00000 57 -18.7762 2.00000 58 -18.7734 2.00000 59 -18.7360 2.00000 60 -18.7252 2.00000 61 -18.6844 2.00000 62 -18.6692 2.00000 63 -13.4768 2.00000 64 -13.4766 2.00000 65 -13.1216 2.00000 66 -13.1182 2.00000 67 -12.9062 2.00000 68 -12.9028 2.00000 69 -12.7639 2.00000 70 -12.7596 2.00000 71 -11.6331 2.00000 72 -11.6328 2.00000 73 -11.6109 2.00000 74 -11.6091 2.00000 75 -11.5751 2.00000 76 -11.5745 2.00000 77 -11.1724 2.00000 78 -11.1647 2.00000 79 -11.1499 2.00000 80 -11.1428 2.00000 81 -11.1287 2.00000 82 -11.1272 2.00000 83 -11.1209 2.00000 84 -11.1106 2.00000 85 -11.0998 2.00000 86 -11.0942 2.00000 87 -11.0773 2.00000 88 -11.0746 2.00000 89 -11.0501 2.00000 90 -11.0496 2.00000 91 -11.0482 2.00000 92 -11.0460 2.00000 93 -11.0367 2.00000 94 -11.0354 2.00000 95 -9.5635 2.00000 96 -9.3707 2.00000 97 -9.3252 2.00000 98 -9.1465 2.00000 99 -9.0056 2.00000 100 -8.8064 2.00000 101 -8.7985 2.00000 102 -8.6551 2.00000 103 -8.0257 2.00000 104 -7.9811 2.00000 105 -7.8235 2.00000 106 -7.7642 2.00000 107 -7.7543 2.00000 108 -7.7489 2.00000 109 -7.7003 2.00000 110 -7.6856 2.00000 111 -7.5722 2.00000 112 -7.5470 2.00000 113 -7.5275 2.00000 114 -7.5203 2.00000 115 -7.4665 2.00000 116 -7.4482 2.00000 117 -7.4298 2.00000 118 -7.3866 2.00000 119 -7.3495 2.00000 120 -7.3085 2.00000 121 -7.2918 2.00000 122 -7.2596 2.00000 123 -7.1367 2.00000 124 -7.1305 2.00000 125 -7.0537 2.00000 126 -6.9675 2.00000 127 -6.9603 2.00000 128 -6.9496 2.00000 129 -6.7796 2.00000 130 -6.7478 2.00000 131 -6.6820 2.00000 132 -6.6569 2.00000 133 -6.6457 2.00000 134 -6.6025 2.00000 135 -6.5947 2.00000 136 -6.5063 2.00000 137 -6.4524 2.00000 138 -6.3317 2.00000 139 -6.2742 2.00000 140 -6.2597 2.00000 141 -6.2383 2.00000 142 -6.1638 2.00000 143 -6.1442 2.00000 144 -6.0754 2.00000 145 -5.9062 2.00000 146 -5.8890 2.00000 147 -5.7237 2.00000 148 -5.6672 2.00000 149 -5.4371 2.00000 150 -5.3707 2.00000 151 -5.2022 2.00000 152 -5.1942 2.00000 153 -5.0503 2.00000 154 -4.9657 2.00000 155 -4.9342 2.00000 156 -4.7974 2.00000 157 -4.7738 2.00000 158 -4.7698 2.00000 159 -4.6721 2.00000 160 -4.6552 2.00000 161 -4.6091 2.00000 162 -4.5841 2.00000 163 -4.5246 2.00000 164 -4.4327 2.00000 165 -4.3294 2.00000 166 -4.2874 2.00000 167 -4.2332 2.00000 168 -4.2014 2.00000 169 -3.8892 2.00000 170 -3.8703 2.00000 171 -3.8153 2.00000 172 -3.7724 2.00000 173 -3.6783 2.00000 174 -3.6721 2.00000 175 -3.6045 2.00000 176 -3.5557 2.00000 177 -3.4156 2.00000 178 -3.3743 2.00000 179 -3.3398 2.00000 180 -3.3252 2.00000 181 -3.2876 2.00000 182 -3.2754 2.00000 183 -3.2597 2.00000 184 -3.2321 2.00000 185 -3.2100 2.00000 186 -3.1948 2.00000 187 -3.1753 2.00000 188 -3.1715 2.00000 189 -3.1543 2.00000 190 -3.1411 2.00000 191 -3.0636 2.00000 192 -3.0576 2.00000 193 -3.0229 2.00000 194 -3.0154 2.00000 195 -2.8884 2.00000 196 -2.8567 2.00000 197 -2.8499 2.00000 198 -2.8381 2.00000 199 -2.8216 2.00000 200 -2.7663 2.00000 201 -2.7218 2.00000 202 -2.6848 2.00000 203 -2.5722 2.00000 204 -2.5688 2.00000 205 -2.5673 2.00000 206 -2.5552 2.00000 207 -2.4843 2.00000 208 -2.4838 2.00000 209 -2.3662 2.00000 210 -2.3403 2.00000 211 -2.2815 2.00000 212 -2.2764 2.00000 213 -2.2750 2.00000 214 -2.2427 2.00000 215 -2.2233 2.00000 216 -2.2150 2.00000 217 -2.1823 2.00000 218 -2.0950 2.00000 219 -1.9944 2.00000 220 -1.9535 2.00000 221 -1.8714 2.00000 222 -1.8699 2.00000 223 -1.8219 2.00000 224 -1.7993 2.00000 225 -1.7983 2.00000 226 -1.7560 2.00000 227 -1.7533 2.00000 228 -1.6896 2.00000 229 -1.6341 2.00000 230 -1.6160 2.00000 231 -1.5904 2.00000 232 -1.5761 2.00000 233 -1.5619 2.00000 234 -1.5327 2.00000 235 -1.4560 2.00000 236 -1.4556 2.00000 237 -1.4276 2.00000 238 -1.3716 2.00000 239 -1.3713 2.00000 240 -1.3348 2.00000 241 -1.3197 2.00000 242 -1.3082 2.00000 243 -1.2781 2.00000 244 -1.2761 2.00000 245 -1.2704 2.00000 246 -1.2314 2.00000 247 -1.2282 2.00000 248 -1.2030 2.00000 249 -1.1478 2.00000 250 -1.1276 2.00000 251 -1.1007 2.00000 252 -1.0755 2.00000 253 -1.0648 2.00000 254 -1.0624 2.00000 255 -1.0433 2.00000 256 -1.0089 2.00000 257 -0.9964 2.00000 258 -0.9805 2.00000 259 -0.9791 2.00000 260 -0.9725 2.00000 261 -0.9020 2.00000 262 -0.8963 2.00000 263 -0.8955 2.00000 264 -0.8937 2.00000 265 -0.8315 2.00000 266 -0.8298 2.00000 267 -0.7872 2.00000 268 -0.7354 2.00000 269 -0.7257 2.00000 270 -0.6666 2.00000 271 -0.6650 2.00000 272 -0.6421 2.00000 273 -0.6223 2.00000 274 -0.6106 2.00000 275 -0.5793 2.00000 276 -0.5552 2.00000 277 -0.4711 2.00000 278 -0.4630 2.00000 279 -0.3757 2.00000 280 -0.3292 2.00000 281 5.1971 0.00000 282 5.4506 0.00000 283 6.1959 0.00000 284 6.2289 0.00000 285 6.3126 0.00000 286 6.3342 0.00000 287 6.6792 0.00000 288 6.6949 0.00000 289 6.8104 0.00000 290 6.8268 0.00000 291 7.0316 0.00000 292 7.0858 0.00000 293 7.1606 0.00000 294 7.1872 0.00000 295 7.1907 0.00000 296 7.2811 0.00000 297 7.2941 0.00000 298 7.3959 0.00000 299 7.5223 0.00000 300 7.6019 0.00000 301 7.6259 0.00000 302 7.6471 0.00000 303 7.6801 0.00000 304 7.7318 0.00000 305 7.7734 0.00000 306 7.8717 0.00000 307 7.8930 0.00000 308 7.9244 0.00000 309 7.9317 0.00000 310 7.9807 0.00000 311 8.0001 0.00000 312 8.0566 0.00000 313 8.0575 0.00000 314 8.0871 0.00000 315 8.1053 0.00000 316 8.1099 0.00000 317 8.1852 0.00000 318 8.1870 0.00000 319 8.2391 0.00000 320 8.2594 0.00000 321 8.2650 0.00000 322 8.2914 0.00000 323 8.3175 0.00000 324 8.3565 0.00000 325 8.4613 0.00000 326 8.4790 0.00000 327 8.5381 0.00000 328 8.5575 0.00000 329 8.5673 0.00000 330 8.5991 0.00000 331 8.6391 0.00000 332 8.6891 0.00000 333 8.7154 0.00000 334 8.7360 0.00000 335 8.7442 0.00000 336 8.7473 0.00000 337 8.8361 0.00000 338 8.8826 0.00000 339 8.9191 0.00000 340 8.9443 0.00000 341 8.9820 0.00000 342 8.9966 0.00000 343 9.0010 0.00000 344 9.0193 0.00000 345 9.0233 0.00000 346 9.1172 0.00000 347 9.1349 0.00000 348 9.1591 0.00000 349 9.1680 0.00000 350 9.1874 0.00000 351 9.2139 0.00000 352 9.2692 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1117 2.00000 2 -28.1117 2.00000 3 -27.6122 2.00000 4 -27.6122 2.00000 5 -27.5557 2.00000 6 -27.5557 2.00000 7 -27.5491 2.00000 8 -27.5491 2.00000 9 -23.5798 2.00000 10 -23.5714 2.00000 11 -23.5064 2.00000 12 -23.5011 2.00000 13 -23.0411 2.00000 14 -23.0350 2.00000 15 -22.9826 2.00000 16 -22.9794 2.00000 17 -19.9210 2.00000 18 -19.9108 2.00000 19 -19.8494 2.00000 20 -19.8462 2.00000 21 -19.7982 2.00000 22 -19.7980 2.00000 23 -19.7576 2.00000 24 -19.7206 2.00000 25 -19.6779 2.00000 26 -19.6677 2.00000 27 -19.6474 2.00000 28 -19.6411 2.00000 29 -19.6339 2.00000 30 -19.6322 2.00000 31 -19.5933 2.00000 32 -19.5775 2.00000 33 -19.5597 2.00000 34 -19.5564 2.00000 35 -19.5521 2.00000 36 -19.4905 2.00000 37 -19.3685 2.00000 38 -19.3542 2.00000 39 -19.3265 2.00000 40 -19.3129 2.00000 41 -19.3128 2.00000 42 -19.3078 2.00000 43 -19.2551 2.00000 44 -19.2514 2.00000 45 -19.2497 2.00000 46 -19.2260 2.00000 47 -19.2022 2.00000 48 -19.1895 2.00000 49 -19.1621 2.00000 50 -19.1527 2.00000 51 -18.9029 2.00000 52 -18.8605 2.00000 53 -18.8413 2.00000 54 -18.8247 2.00000 55 -18.8116 2.00000 56 -18.7958 2.00000 57 -18.7755 2.00000 58 -18.7737 2.00000 59 -18.7363 2.00000 60 -18.7253 2.00000 61 -18.6847 2.00000 62 -18.6692 2.00000 63 -13.4773 2.00000 64 -13.4761 2.00000 65 -13.1216 2.00000 66 -13.1181 2.00000 67 -12.9048 2.00000 68 -12.9043 2.00000 69 -12.7617 2.00000 70 -12.7615 2.00000 71 -11.6334 2.00000 72 -11.6329 2.00000 73 -11.6104 2.00000 74 -11.6096 2.00000 75 -11.5749 2.00000 76 -11.5747 2.00000 77 -11.1693 2.00000 78 -11.1691 2.00000 79 -11.1470 2.00000 80 -11.1466 2.00000 81 -11.1247 2.00000 82 -11.1239 2.00000 83 -11.1204 2.00000 84 -11.1192 2.00000 85 -11.0955 2.00000 86 -11.0953 2.00000 87 -11.0763 2.00000 88 -11.0761 2.00000 89 -11.0494 2.00000 90 -11.0492 2.00000 91 -11.0479 2.00000 92 -11.0478 2.00000 93 -11.0360 2.00000 94 -11.0358 2.00000 95 -9.5627 2.00000 96 -9.3714 2.00000 97 -9.3259 2.00000 98 -9.1473 2.00000 99 -8.9966 2.00000 100 -8.8164 2.00000 101 -8.7997 2.00000 102 -8.6518 2.00000 103 -8.0068 2.00000 104 -7.9958 2.00000 105 -7.8182 2.00000 106 -7.7811 2.00000 107 -7.7584 2.00000 108 -7.7283 2.00000 109 -7.6907 2.00000 110 -7.6436 2.00000 111 -7.6351 2.00000 112 -7.5784 2.00000 113 -7.5285 2.00000 114 -7.5190 2.00000 115 -7.4612 2.00000 116 -7.4231 2.00000 117 -7.4194 2.00000 118 -7.3968 2.00000 119 -7.3483 2.00000 120 -7.3261 2.00000 121 -7.2761 2.00000 122 -7.2483 2.00000 123 -7.1438 2.00000 124 -7.1255 2.00000 125 -7.0748 2.00000 126 -6.9520 2.00000 127 -6.9419 2.00000 128 -6.9317 2.00000 129 -6.8236 2.00000 130 -6.7507 2.00000 131 -6.7064 2.00000 132 -6.6698 2.00000 133 -6.6394 2.00000 134 -6.5846 2.00000 135 -6.5803 2.00000 136 -6.5151 2.00000 137 -6.4327 2.00000 138 -6.3045 2.00000 139 -6.2992 2.00000 140 -6.2550 2.00000 141 -6.2435 2.00000 142 -6.1602 2.00000 143 -6.1556 2.00000 144 -6.0751 2.00000 145 -5.9067 2.00000 146 -5.8890 2.00000 147 -5.7046 2.00000 148 -5.6877 2.00000 149 -5.4070 2.00000 150 -5.3807 2.00000 151 -5.2266 2.00000 152 -5.2008 2.00000 153 -5.0235 2.00000 154 -5.0134 2.00000 155 -4.8642 2.00000 156 -4.8264 2.00000 157 -4.7640 2.00000 158 -4.7213 2.00000 159 -4.7188 2.00000 160 -4.6721 2.00000 161 -4.6062 2.00000 162 -4.5799 2.00000 163 -4.4933 2.00000 164 -4.4793 2.00000 165 -4.3289 2.00000 166 -4.2931 2.00000 167 -4.2416 2.00000 168 -4.1944 2.00000 169 -3.8988 2.00000 170 -3.8671 2.00000 171 -3.8192 2.00000 172 -3.7639 2.00000 173 -3.6760 2.00000 174 -3.6712 2.00000 175 -3.5965 2.00000 176 -3.5471 2.00000 177 -3.4042 2.00000 178 -3.3999 2.00000 179 -3.3349 2.00000 180 -3.3312 2.00000 181 -3.3069 2.00000 182 -3.2795 2.00000 183 -3.2575 2.00000 184 -3.2330 2.00000 185 -3.2305 2.00000 186 -3.1829 2.00000 187 -3.1706 2.00000 188 -3.1515 2.00000 189 -3.1269 2.00000 190 -3.1259 2.00000 191 -3.0837 2.00000 192 -3.0369 2.00000 193 -3.0313 2.00000 194 -3.0160 2.00000 195 -2.8884 2.00000 196 -2.8480 2.00000 197 -2.8287 2.00000 198 -2.8274 2.00000 199 -2.7995 2.00000 200 -2.7886 2.00000 201 -2.7301 2.00000 202 -2.7235 2.00000 203 -2.5791 2.00000 204 -2.5756 2.00000 205 -2.5636 2.00000 206 -2.5570 2.00000 207 -2.4839 2.00000 208 -2.4814 2.00000 209 -2.3418 2.00000 210 -2.3101 2.00000 211 -2.3026 2.00000 212 -2.2951 2.00000 213 -2.2640 2.00000 214 -2.2349 2.00000 215 -2.2312 2.00000 216 -2.2301 2.00000 217 -2.1782 2.00000 218 -2.1128 2.00000 219 -2.0025 2.00000 220 -1.9527 2.00000 221 -1.8789 2.00000 222 -1.8516 2.00000 223 -1.8376 2.00000 224 -1.8116 2.00000 225 -1.7906 2.00000 226 -1.7573 2.00000 227 -1.7402 2.00000 228 -1.7082 2.00000 229 -1.6353 2.00000 230 -1.6280 2.00000 231 -1.5875 2.00000 232 -1.5743 2.00000 233 -1.5333 2.00000 234 -1.5227 2.00000 235 -1.4695 2.00000 236 -1.4442 2.00000 237 -1.4240 2.00000 238 -1.3823 2.00000 239 -1.3587 2.00000 240 -1.3431 2.00000 241 -1.3365 2.00000 242 -1.2935 2.00000 243 -1.2758 2.00000 244 -1.2721 2.00000 245 -1.2684 2.00000 246 -1.2415 2.00000 247 -1.2169 2.00000 248 -1.1894 2.00000 249 -1.1888 2.00000 250 -1.1136 2.00000 251 -1.1056 2.00000 252 -1.0993 2.00000 253 -1.0537 2.00000 254 -1.0499 2.00000 255 -1.0450 2.00000 256 -1.0209 2.00000 257 -1.0032 2.00000 258 -0.9684 2.00000 259 -0.9647 2.00000 260 -0.9492 2.00000 261 -0.9200 2.00000 262 -0.9120 2.00000 263 -0.8981 2.00000 264 -0.8913 2.00000 265 -0.8144 2.00000 266 -0.8107 2.00000 267 -0.7859 2.00000 268 -0.7307 2.00000 269 -0.7210 2.00000 270 -0.6677 2.00000 271 -0.6654 2.00000 272 -0.6430 2.00000 273 -0.6343 2.00000 274 -0.6218 2.00000 275 -0.5732 2.00000 276 -0.5668 2.00000 277 -0.5201 2.00000 278 -0.3907 2.00000 279 -0.3805 2.00000 280 -0.3572 2.00000 281 5.3914 0.00000 282 5.6472 0.00000 283 5.7507 0.00000 284 5.8874 0.00000 285 6.4174 0.00000 286 6.4492 0.00000 287 6.5837 0.00000 288 6.6431 0.00000 289 6.8576 0.00000 290 6.9080 0.00000 291 7.0536 0.00000 292 7.1290 0.00000 293 7.1858 0.00000 294 7.2117 0.00000 295 7.2435 0.00000 296 7.3716 0.00000 297 7.4108 0.00000 298 7.4666 0.00000 299 7.5001 0.00000 300 7.5761 0.00000 301 7.5964 0.00000 302 7.6544 0.00000 303 7.7034 0.00000 304 7.7638 0.00000 305 7.8329 0.00000 306 7.8468 0.00000 307 7.8643 0.00000 308 7.8780 0.00000 309 7.9357 0.00000 310 7.9404 0.00000 311 7.9646 0.00000 312 7.9666 0.00000 313 8.0546 0.00000 314 8.0707 0.00000 315 8.1039 0.00000 316 8.1078 0.00000 317 8.1321 0.00000 318 8.1445 0.00000 319 8.2437 0.00000 320 8.2706 0.00000 321 8.3334 0.00000 322 8.3493 0.00000 323 8.3776 0.00000 324 8.3778 0.00000 325 8.4000 0.00000 326 8.4636 0.00000 327 8.5012 0.00000 328 8.5251 0.00000 329 8.5793 0.00000 330 8.5887 0.00000 331 8.6102 0.00000 332 8.6260 0.00000 333 8.6740 0.00000 334 8.7240 0.00000 335 8.7331 0.00000 336 8.7593 0.00000 337 8.8279 0.00000 338 8.8480 0.00000 339 8.9210 0.00000 340 8.9376 0.00000 341 8.9586 0.00000 342 9.0007 0.00000 343 9.0112 0.00000 344 9.0276 0.00000 345 9.0729 0.00000 346 9.1028 0.00000 347 9.1233 0.00000 348 9.1297 0.00000 349 9.2181 0.00000 350 9.2208 0.00000 351 9.2288 0.00000 352 9.2845 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1117 2.00000 2 -28.1117 2.00000 3 -27.6122 2.00000 4 -27.6121 2.00000 5 -27.5557 2.00000 6 -27.5556 2.00000 7 -27.5491 2.00000 8 -27.5491 2.00000 9 -23.5790 2.00000 10 -23.5722 2.00000 11 -23.5073 2.00000 12 -23.5003 2.00000 13 -23.0417 2.00000 14 -23.0343 2.00000 15 -22.9821 2.00000 16 -22.9800 2.00000 17 -19.9277 2.00000 18 -19.9017 2.00000 19 -19.8501 2.00000 20 -19.8460 2.00000 21 -19.8032 2.00000 22 -19.7949 2.00000 23 -19.7526 2.00000 24 -19.7288 2.00000 25 -19.6766 2.00000 26 -19.6590 2.00000 27 -19.6495 2.00000 28 -19.6480 2.00000 29 -19.6342 2.00000 30 -19.6330 2.00000 31 -19.5899 2.00000 32 -19.5765 2.00000 33 -19.5573 2.00000 34 -19.5569 2.00000 35 -19.5562 2.00000 36 -19.4902 2.00000 37 -19.3660 2.00000 38 -19.3551 2.00000 39 -19.3279 2.00000 40 -19.3170 2.00000 41 -19.3095 2.00000 42 -19.3061 2.00000 43 -19.2549 2.00000 44 -19.2518 2.00000 45 -19.2464 2.00000 46 -19.2333 2.00000 47 -19.2035 2.00000 48 -19.1826 2.00000 49 -19.1601 2.00000 50 -19.1567 2.00000 51 -18.9023 2.00000 52 -18.8615 2.00000 53 -18.8413 2.00000 54 -18.8253 2.00000 55 -18.8118 2.00000 56 -18.7950 2.00000 57 -18.7748 2.00000 58 -18.7738 2.00000 59 -18.7364 2.00000 60 -18.7253 2.00000 61 -18.6850 2.00000 62 -18.6691 2.00000 63 -13.4780 2.00000 64 -13.4755 2.00000 65 -13.1216 2.00000 66 -13.1180 2.00000 67 -12.9057 2.00000 68 -12.9032 2.00000 69 -12.7639 2.00000 70 -12.7593 2.00000 71 -11.6337 2.00000 72 -11.6329 2.00000 73 -11.6117 2.00000 74 -11.6083 2.00000 75 -11.5750 2.00000 76 -11.5746 2.00000 77 -11.1721 2.00000 78 -11.1650 2.00000 79 -11.1503 2.00000 80 -11.1423 2.00000 81 -11.1281 2.00000 82 -11.1281 2.00000 83 -11.1202 2.00000 84 -11.1120 2.00000 85 -11.1007 2.00000 86 -11.0937 2.00000 87 -11.0775 2.00000 88 -11.0741 2.00000 89 -11.0505 2.00000 90 -11.0505 2.00000 91 -11.0478 2.00000 92 -11.0456 2.00000 93 -11.0366 2.00000 94 -11.0351 2.00000 95 -9.5588 2.00000 96 -9.3757 2.00000 97 -9.3258 2.00000 98 -9.1487 2.00000 99 -8.9898 2.00000 100 -8.8181 2.00000 101 -8.8082 2.00000 102 -8.6471 2.00000 103 -8.0200 2.00000 104 -7.9615 2.00000 105 -7.8195 2.00000 106 -7.8123 2.00000 107 -7.7561 2.00000 108 -7.7191 2.00000 109 -7.6906 2.00000 110 -7.6759 2.00000 111 -7.5918 2.00000 112 -7.5592 2.00000 113 -7.5472 2.00000 114 -7.4960 2.00000 115 -7.4678 2.00000 116 -7.4406 2.00000 117 -7.4272 2.00000 118 -7.4059 2.00000 119 -7.3606 2.00000 120 -7.3171 2.00000 121 -7.2905 2.00000 122 -7.2154 2.00000 123 -7.1650 2.00000 124 -7.1311 2.00000 125 -7.0478 2.00000 126 -6.9450 2.00000 127 -6.9419 2.00000 128 -6.9315 2.00000 129 -6.8400 2.00000 130 -6.7566 2.00000 131 -6.7030 2.00000 132 -6.6744 2.00000 133 -6.6577 2.00000 134 -6.5935 2.00000 135 -6.5584 2.00000 136 -6.5091 2.00000 137 -6.4232 2.00000 138 -6.3078 2.00000 139 -6.2911 2.00000 140 -6.2567 2.00000 141 -6.2427 2.00000 142 -6.1854 2.00000 143 -6.1364 2.00000 144 -6.0736 2.00000 145 -5.9238 2.00000 146 -5.8656 2.00000 147 -5.7146 2.00000 148 -5.6921 2.00000 149 -5.4192 2.00000 150 -5.3289 2.00000 151 -5.2608 2.00000 152 -5.1966 2.00000 153 -5.0512 2.00000 154 -4.9998 2.00000 155 -4.9011 2.00000 156 -4.7796 2.00000 157 -4.7374 2.00000 158 -4.7203 2.00000 159 -4.7079 2.00000 160 -4.6886 2.00000 161 -4.6118 2.00000 162 -4.5752 2.00000 163 -4.5434 2.00000 164 -4.4592 2.00000 165 -4.3207 2.00000 166 -4.3029 2.00000 167 -4.2423 2.00000 168 -4.1971 2.00000 169 -3.9018 2.00000 170 -3.8619 2.00000 171 -3.8263 2.00000 172 -3.7600 2.00000 173 -3.6854 2.00000 174 -3.6729 2.00000 175 -3.5509 2.00000 176 -3.5424 2.00000 177 -3.4257 2.00000 178 -3.4034 2.00000 179 -3.3373 2.00000 180 -3.3116 2.00000 181 -3.3029 2.00000 182 -3.2927 2.00000 183 -3.2734 2.00000 184 -3.2348 2.00000 185 -3.2157 2.00000 186 -3.1800 2.00000 187 -3.1530 2.00000 188 -3.1403 2.00000 189 -3.1273 2.00000 190 -3.1201 2.00000 191 -3.0796 2.00000 192 -3.0690 2.00000 193 -3.0582 2.00000 194 -3.0123 2.00000 195 -2.8877 2.00000 196 -2.8799 2.00000 197 -2.8300 2.00000 198 -2.7884 2.00000 199 -2.7846 2.00000 200 -2.7703 2.00000 201 -2.7307 2.00000 202 -2.7272 2.00000 203 -2.5930 2.00000 204 -2.5779 2.00000 205 -2.5616 2.00000 206 -2.5522 2.00000 207 -2.4737 2.00000 208 -2.4723 2.00000 209 -2.3862 2.00000 210 -2.3045 2.00000 211 -2.3024 2.00000 212 -2.2712 2.00000 213 -2.2603 2.00000 214 -2.2511 2.00000 215 -2.2429 2.00000 216 -2.2109 2.00000 217 -2.1607 2.00000 218 -2.1294 2.00000 219 -2.0106 2.00000 220 -1.9517 2.00000 221 -1.8826 2.00000 222 -1.8509 2.00000 223 -1.8418 2.00000 224 -1.8331 2.00000 225 -1.7834 2.00000 226 -1.7572 2.00000 227 -1.7327 2.00000 228 -1.7266 2.00000 229 -1.6310 2.00000 230 -1.6062 2.00000 231 -1.5885 2.00000 232 -1.5863 2.00000 233 -1.5390 2.00000 234 -1.5032 2.00000 235 -1.4506 2.00000 236 -1.4336 2.00000 237 -1.4247 2.00000 238 -1.3867 2.00000 239 -1.3855 2.00000 240 -1.3385 2.00000 241 -1.3279 2.00000 242 -1.3278 2.00000 243 -1.3202 2.00000 244 -1.2940 2.00000 245 -1.2501 2.00000 246 -1.2457 2.00000 247 -1.2210 2.00000 248 -1.1702 2.00000 249 -1.1564 2.00000 250 -1.1315 2.00000 251 -1.0878 2.00000 252 -1.0718 2.00000 253 -1.0715 2.00000 254 -1.0545 2.00000 255 -1.0173 2.00000 256 -0.9954 2.00000 257 -0.9878 2.00000 258 -0.9723 2.00000 259 -0.9671 2.00000 260 -0.9502 2.00000 261 -0.9459 2.00000 262 -0.9249 2.00000 263 -0.9062 2.00000 264 -0.8966 2.00000 265 -0.8206 2.00000 266 -0.7890 2.00000 267 -0.7839 2.00000 268 -0.7277 2.00000 269 -0.7085 2.00000 270 -0.6886 2.00000 271 -0.6637 2.00000 272 -0.6439 2.00000 273 -0.6393 2.00000 274 -0.6202 2.00000 275 -0.5806 2.00000 276 -0.5595 2.00000 277 -0.5119 2.00000 278 -0.4424 2.00000 279 -0.3697 2.00000 280 -0.3270 2.00000 281 5.4959 0.00000 282 5.6818 0.00000 283 5.8911 0.00000 284 5.8920 0.00000 285 6.1283 0.00000 286 6.1923 0.00000 287 6.3930 0.00000 288 6.7727 0.00000 289 6.9453 0.00000 290 6.9561 0.00000 291 7.1520 0.00000 292 7.1845 0.00000 293 7.2054 0.00000 294 7.2063 0.00000 295 7.3275 0.00000 296 7.3471 0.00000 297 7.4170 0.00000 298 7.4496 0.00000 299 7.5798 0.00000 300 7.5910 0.00000 301 7.6478 0.00000 302 7.6641 0.00000 303 7.7101 0.00000 304 7.7466 0.00000 305 7.7796 0.00000 306 7.8161 0.00000 307 7.8710 0.00000 308 7.8816 0.00000 309 7.9043 0.00000 310 7.9384 0.00000 311 7.9688 0.00000 312 8.0094 0.00000 313 8.0222 0.00000 314 8.0881 0.00000 315 8.1066 0.00000 316 8.1265 0.00000 317 8.1357 0.00000 318 8.1769 0.00000 319 8.1983 0.00000 320 8.2607 0.00000 321 8.2732 0.00000 322 8.3004 0.00000 323 8.3156 0.00000 324 8.3945 0.00000 325 8.4072 0.00000 326 8.4237 0.00000 327 8.5013 0.00000 328 8.5247 0.00000 329 8.5566 0.00000 330 8.6594 0.00000 331 8.6726 0.00000 332 8.6788 0.00000 333 8.7042 0.00000 334 8.7346 0.00000 335 8.7387 0.00000 336 8.8108 0.00000 337 8.8257 0.00000 338 8.8487 0.00000 339 8.8731 0.00000 340 8.9445 0.00000 341 8.9500 0.00000 342 8.9736 0.00000 343 8.9831 0.00000 344 9.0483 0.00000 345 9.0535 0.00000 346 9.0860 0.00000 347 9.1254 0.00000 348 9.1807 0.00000 349 9.2212 0.00000 350 9.2236 0.00000 351 9.2432 0.00000 352 9.2520 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.123 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.123 -2.142 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.759 0.000 -0.000 -16.512 0.000 -0.000 -0.001 -0.002 0.000 -16.760 0.001 0.000 -16.513 0.001 -0.002 -0.002 -0.000 0.001 -16.762 -0.000 0.001 -16.515 -0.000 -0.000 -16.512 0.000 -0.000 -16.262 0.000 -0.000 -0.001 -0.001 0.000 -16.513 0.001 0.000 -16.263 0.001 -0.001 -0.002 -0.000 0.001 -16.515 -0.000 0.001 -16.264 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.020 -0.030 0.000 0.020 0.030 0.000 0.000 -0.000 -0.001 0.001 -0.007 0.216 0.000 0.093 0.034 0.000 -0.080 -0.017 0.000 0.000 0.003 0.000 -0.001 0.000 0.000 3.328 0.000 0.000 -1.301 0.000 0.000 0.032 0.015 0.000 0.000 0.000 -0.020 0.093 0.000 3.315 0.029 0.000 -1.304 -0.018 0.000 0.000 0.035 -0.016 -0.010 -0.030 0.034 0.000 0.029 3.174 0.000 -0.018 -1.175 0.000 0.000 -0.023 -0.013 -0.000 0.000 0.000 -1.301 0.000 0.000 1.286 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 0.020 -0.080 0.000 -1.304 -0.018 0.000 1.303 0.008 0.000 0.000 -0.028 0.016 0.009 0.030 -0.017 0.000 -0.018 -1.175 0.000 0.008 1.187 0.000 0.000 0.019 0.012 0.003 0.000 0.000 0.032 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 -0.000 0.003 0.000 0.035 -0.023 0.000 -0.028 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.016 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.010 -0.000 0.000 0.009 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985357 Edisp (eV): -12.58327 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.29233 1156.29233 1156.29233 Ewald -5222.64501 -8178.77037 -7473.12874 0.00000 0.00000 434.67014 Hartree 5996.18701 3908.65678 4286.42225 -0.00002 -0.00003 295.77053 E(xc) -2509.82714 -2513.73879 -2512.00908 0.00013 0.00002 1.20794 Local -9058.20678 -4194.19239 -5135.98900 0.00176 0.00005 -704.18497 n-local -688.34719 -695.94318 -691.23311 -0.01480 0.00064 -0.96365 augment 157.49678 168.63849 158.21384 -0.00128 0.00009 -1.08632 Kinetic 10182.91259 10363.49636 10224.97394 0.06217 -0.00040 -25.67841 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87058 -14.45649 -13.70779 -0.00000 0.00000 0.39735 ------------------------------------------------------------------------------------- Total -0.00799 -0.01726 -0.16538 0.00000 0.00000 0.13261 in kB -0.00857 -0.01852 -0.17744 0.00000 0.00000 0.14228 external pressure = -0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.34 direct lattice vectors reciprocal lattice vectors 19.675566569 0.000000000 -0.082229595 0.050843520 -0.062312710 0.004561111 9.837783285 8.024045202 -0.041114798 0.000000000 0.124625420 0.000000000 -0.848857404 0.000000000 9.462366049 0.000441839 0.000000000 0.105721450 length of vectors 19.675738398 12.695234215 9.500364737 0.080552722 0.124625420 0.105722373 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.111E-05 0.551E+02 0.130E+03 -.102E-11 -.557E+02 0.705E+00 0.271E-19 0.553E+00 0.944E-02 -.164E-06 0.179E-02 0.130E+03 -.111E-05 -.551E+02 -.130E+03 0.284E-11 0.557E+02 -.705E+00 -.271E-19 -.553E+00 -.944E-02 0.164E-06 -.179E-02 -.134E+03 -.203E-05 0.515E+02 0.133E+03 0.132E-10 -.521E+02 0.111E+01 0.000E+00 0.511E+00 -.825E-02 0.206E-07 0.217E-02 0.134E+03 0.203E-05 -.515E+02 -.133E+03 0.208E-11 0.521E+02 -.111E+01 0.000E+00 -.511E+00 0.825E-02 -.206E-07 -.217E-02 -.331E+02 -.761E+02 -.646E+02 0.326E+02 0.755E+02 0.653E+02 0.428E+00 0.597E+00 -.580E+00 0.150E-02 -.129E-02 0.150E-02 0.331E+02 -.761E+02 0.646E+02 -.326E+02 0.755E+02 -.653E+02 -.428E+00 0.597E+00 0.580E+00 -.150E-02 -.129E-02 -.150E-02 0.331E+02 0.761E+02 0.646E+02 -.326E+02 -.755E+02 -.653E+02 -.428E+00 -.597E+00 0.580E+00 -.150E-02 0.129E-02 -.150E-02 -.331E+02 0.761E+02 -.646E+02 0.326E+02 -.755E+02 0.653E+02 0.428E+00 -.597E+00 -.580E+00 0.150E-02 0.129E-02 0.150E-02 -.704E-12 -.747E-14 -.201E-11 -.376E-12 0.156E-11 -.875E-13 -.252E-28 0.000E+00 -.202E-27 0.675E-12 -.372E-12 -.101E-11 0.651E-13 0.966E-13 0.132E-13 -.232E-11 -.105E-10 0.215E-11 -.656E-27 0.000E+00 0.000E+00 -.284E-12 -.204E-11 -.122E-11 -.388E-13 -.765E-13 -.149E-13 -.171E-11 0.112E-10 0.324E-12 -.145E-27 0.000E+00 0.000E+00 -.471E-15 0.911E-12 -.590E-12 -.457E-12 -.255E-12 0.189E-11 -.637E-12 -.746E-11 0.444E-11 0.177E-27 0.000E+00 0.000E+00 0.598E-12 0.364E-12 -.815E-12 -.164E+01 0.506E+01 0.764E+01 0.158E+01 -.498E+01 -.840E+01 0.454E-01 -.681E-01 0.741E+00 -.470E-03 -.204E-02 -.399E-03 0.164E+01 0.506E+01 -.764E+01 -.158E+01 -.498E+01 0.840E+01 -.454E-01 -.681E-01 -.741E+00 0.470E-03 -.204E-02 0.399E-03 0.164E+01 -.506E+01 -.764E+01 -.158E+01 0.498E+01 0.840E+01 -.454E-01 0.681E-01 -.741E+00 0.470E-03 0.204E-02 0.399E-03 -.164E+01 -.506E+01 0.764E+01 0.158E+01 0.498E+01 -.840E+01 0.454E-01 0.681E-01 0.741E+00 -.470E-03 0.204E-02 -.399E-03 -.641E+02 -.532E+01 -.139E+01 0.632E+02 0.386E+01 0.270E+01 0.860E+00 0.147E+01 -.133E+01 0.209E-02 -.528E-02 0.207E-02 0.641E+02 -.532E+01 0.139E+01 -.632E+02 0.386E+01 -.270E+01 -.860E+00 0.147E+01 0.133E+01 -.209E-02 -.528E-02 -.207E-02 0.641E+02 0.532E+01 0.139E+01 -.632E+02 -.386E+01 -.270E+01 -.860E+00 -.147E+01 0.133E+01 -.209E-02 0.528E-02 -.207E-02 -.641E+02 0.532E+01 -.139E+01 0.632E+02 -.386E+01 0.270E+01 0.860E+00 -.147E+01 -.133E+01 0.209E-02 0.528E-02 0.207E-02 0.391E+02 0.509E+01 0.750E+01 -.412E+02 -.499E+01 -.676E+01 0.212E+01 -.944E-01 -.747E+00 0.461E-03 -.623E-02 0.202E-02 -.391E+02 0.509E+01 -.750E+01 0.412E+02 -.499E+01 0.676E+01 -.212E+01 -.944E-01 0.747E+00 -.461E-03 -.623E-02 -.202E-02 -.391E+02 -.509E+01 -.750E+01 0.412E+02 0.499E+01 0.676E+01 -.212E+01 0.944E-01 0.747E+00 -.461E-03 0.623E-02 -.202E-02 0.391E+02 -.509E+01 0.750E+01 -.412E+02 0.499E+01 -.676E+01 0.212E+01 0.944E-01 -.747E+00 0.461E-03 0.623E-02 0.202E-02 0.281E+02 -.579E-05 -.581E+02 -.285E+02 -.159E-11 0.583E+02 0.491E+00 0.000E+00 -.266E+00 -.765E-02 -.212E-06 -.130E-03 -.281E+02 0.579E-05 0.581E+02 0.285E+02 0.655E-12 -.583E+02 -.491E+00 0.000E+00 0.266E+00 0.765E-02 0.212E-06 0.130E-03 0.157E+02 -.175E-05 0.828E+02 -.158E+02 -.153E-10 -.833E+02 0.168E+00 0.000E+00 0.611E+00 0.102E-02 0.662E-06 0.440E-03 -.157E+02 0.175E-05 -.828E+02 0.158E+02 0.959E-11 0.833E+02 -.168E+00 0.000E+00 -.611E+00 -.102E-02 -.662E-06 -.440E-03 0.227E+02 -.835E+02 0.311E+02 -.230E+02 0.837E+02 -.316E+02 0.253E+00 -.172E+00 0.392E+00 0.521E-02 -.468E-02 -.242E-02 -.227E+02 -.835E+02 -.311E+02 0.230E+02 0.837E+02 0.316E+02 -.253E+00 -.172E+00 -.392E+00 -.521E-02 -.468E-02 0.242E-02 -.227E+02 0.835E+02 -.311E+02 0.230E+02 -.837E+02 0.316E+02 -.253E+00 0.172E+00 -.392E+00 -.521E-02 0.468E-02 0.242E-02 0.227E+02 0.835E+02 0.311E+02 -.230E+02 -.837E+02 -.316E+02 0.253E+00 0.172E+00 0.392E+00 0.521E-02 0.468E-02 -.242E-02 0.317E+02 -.206E+03 0.101E+03 -.419E+02 0.241E+03 -.120E+03 0.103E+02 -.348E+02 0.197E+02 0.163E-02 -.937E-02 0.318E-02 -.317E+02 -.206E+03 -.101E+03 0.419E+02 0.241E+03 0.120E+03 -.103E+02 -.348E+02 -.197E+02 -.163E-02 -.937E-02 -.318E-02 -.317E+02 0.206E+03 -.101E+03 0.419E+02 -.241E+03 0.120E+03 -.103E+02 0.348E+02 -.197E+02 -.163E-02 0.937E-02 -.318E-02 0.317E+02 0.206E+03 0.101E+03 -.419E+02 -.241E+03 -.120E+03 0.103E+02 0.348E+02 0.197E+02 0.163E-02 0.937E-02 0.318E-02 -.371E+01 0.219E+03 0.126E+03 -.592E+01 -.253E+03 -.148E+03 0.964E+01 0.346E+02 0.225E+02 0.311E-02 -.120E-01 0.769E-02 0.371E+01 0.219E+03 -.126E+03 0.592E+01 -.253E+03 0.148E+03 -.964E+01 0.346E+02 -.225E+02 -.311E-02 -.120E-01 -.769E-02 0.371E+01 -.219E+03 -.126E+03 0.592E+01 0.253E+03 0.148E+03 -.964E+01 -.346E+02 -.225E+02 -.311E-02 0.120E-01 -.769E-02 -.371E+01 -.219E+03 0.126E+03 -.592E+01 0.253E+03 -.148E+03 0.964E+01 -.346E+02 0.225E+02 0.311E-02 0.120E-01 0.769E-02 0.279E+02 -.695E+01 -.250E+03 -.423E+02 0.709E+01 0.292E+03 0.145E+02 -.159E+00 -.421E+02 0.176E-02 -.730E-02 0.842E-02 -.279E+02 -.695E+01 0.250E+03 0.423E+02 0.709E+01 -.292E+03 -.145E+02 -.159E+00 0.421E+02 -.176E-02 -.730E-02 -.842E-02 -.279E+02 0.695E+01 0.250E+03 0.423E+02 -.709E+01 -.292E+03 -.145E+02 0.159E+00 0.421E+02 -.176E-02 0.730E-02 -.842E-02 0.279E+02 0.695E+01 -.250E+03 -.423E+02 -.709E+01 0.292E+03 0.145E+02 0.159E+00 -.421E+02 0.176E-02 0.730E-02 0.842E-02 -.195E+02 -.205E+03 0.112E+03 0.115E+02 0.239E+03 -.131E+03 0.796E+01 -.340E+02 0.182E+02 -.297E-02 -.584E-03 0.114E-02 0.195E+02 -.205E+03 -.112E+03 -.115E+02 0.239E+03 0.131E+03 -.796E+01 -.340E+02 -.182E+02 0.297E-02 -.585E-03 -.114E-02 0.195E+02 0.205E+03 -.112E+03 -.115E+02 -.239E+03 0.131E+03 -.796E+01 0.340E+02 -.182E+02 0.297E-02 0.584E-03 -.114E-02 -.195E+02 0.205E+03 0.112E+03 0.115E+02 -.239E+03 -.131E+03 0.796E+01 0.340E+02 0.182E+02 -.297E-02 0.585E-03 0.114E-02 0.250E+02 0.198E+03 0.108E+03 -.361E+02 -.233E+03 -.126E+03 0.111E+02 0.342E+02 0.183E+02 -.832E-02 -.886E-02 -.156E-02 -.250E+02 0.198E+03 -.108E+03 0.361E+02 -.233E+03 0.126E+03 -.111E+02 0.342E+02 -.183E+02 0.832E-02 -.887E-02 0.156E-02 -.250E+02 -.198E+03 -.108E+03 0.361E+02 0.233E+03 0.126E+03 -.111E+02 -.342E+02 -.183E+02 0.832E-02 0.886E-02 0.156E-02 0.250E+02 -.198E+03 0.108E+03 -.361E+02 0.233E+03 -.126E+03 0.111E+02 -.342E+02 0.183E+02 -.832E-02 0.887E-02 -.156E-02 0.384E+02 0.305E+01 -.212E+03 -.498E+02 -.114E+01 0.250E+03 0.114E+02 -.191E+01 -.379E+02 0.120E-01 -.422E-02 -.120E-01 -.384E+02 0.305E+01 0.212E+03 0.498E+02 -.114E+01 -.250E+03 -.114E+02 -.191E+01 0.379E+02 -.120E-01 -.422E-02 0.120E-01 -.384E+02 -.305E+01 0.212E+03 0.498E+02 0.114E+01 -.250E+03 -.114E+02 0.191E+01 0.379E+02 -.120E-01 0.422E-02 0.120E-01 0.384E+02 -.305E+01 -.212E+03 -.498E+02 0.114E+01 0.250E+03 0.114E+02 0.191E+01 -.379E+02 0.120E-01 0.422E-02 -.120E-01 -.252E+03 -.475E+02 -.825E+01 0.293E+03 0.535E+02 0.114E+02 -.408E+02 -.597E+01 -.312E+01 0.699E-02 -.768E-02 0.854E-02 0.252E+03 -.475E+02 0.825E+01 -.293E+03 0.535E+02 -.114E+02 0.408E+02 -.597E+01 0.312E+01 -.699E-02 -.768E-02 -.854E-02 0.252E+03 0.475E+02 0.825E+01 -.293E+03 -.535E+02 -.114E+02 0.408E+02 0.597E+01 0.312E+01 -.699E-02 0.768E-02 -.854E-02 -.252E+03 0.475E+02 -.825E+01 0.293E+03 -.535E+02 0.114E+02 -.408E+02 0.597E+01 -.312E+01 0.699E-02 0.768E-02 0.854E-02 -.265E+03 0.181E+02 0.276E+01 0.312E+03 -.188E+02 -.219E+01 -.467E+02 0.701E+00 -.581E+00 -.277E-02 -.110E-01 -.116E-01 0.265E+03 0.181E+02 -.276E+01 -.312E+03 -.188E+02 0.219E+01 0.467E+02 0.701E+00 0.581E+00 0.277E-02 -.110E-01 0.116E-01 0.265E+03 -.181E+02 -.276E+01 -.312E+03 0.188E+02 0.219E+01 0.467E+02 -.701E+00 0.581E+00 0.277E-02 0.110E-01 0.116E-01 -.265E+03 -.181E+02 0.276E+01 0.312E+03 0.188E+02 -.219E+01 -.467E+02 -.701E+00 -.581E+00 -.277E-02 0.110E-01 -.116E-01 0.134E+01 -.156E-04 -.115E+03 -.127E+02 -.110E-10 0.801E+02 0.113E+02 0.000E+00 0.345E+02 0.220E-01 -.105E-05 -.999E-02 -.134E+01 0.156E-04 0.115E+03 0.127E+02 -.722E-11 -.801E+02 -.113E+02 0.000E+00 -.345E+02 -.220E-01 0.105E-05 0.999E-02 0.390E+01 0.640E-05 -.118E+03 -.983E+01 0.140E-11 0.854E+02 0.594E+01 0.271E-19 0.326E+02 -.502E-02 0.454E-06 -.413E-04 -.390E+01 -.640E-05 0.118E+03 0.983E+01 0.612E-11 -.854E+02 -.594E+01 -.271E-19 -.326E+02 0.502E-02 -.454E-06 0.413E-04 0.203E+02 0.563E+02 0.587E+00 -.229E+02 -.243E+02 -.118E+02 0.258E+01 -.320E+02 0.113E+02 0.112E-02 -.749E-02 0.338E-02 -.203E+02 0.563E+02 -.587E+00 0.229E+02 -.243E+02 0.118E+02 -.258E+01 -.320E+02 -.113E+02 -.112E-02 -.749E-02 -.338E-02 -.203E+02 -.563E+02 -.587E+00 0.229E+02 0.243E+02 0.118E+02 -.258E+01 0.320E+02 -.113E+02 -.112E-02 0.749E-02 -.338E-02 0.203E+02 -.563E+02 0.587E+00 -.229E+02 0.243E+02 -.118E+02 0.258E+01 0.320E+02 0.113E+02 0.112E-02 0.749E-02 0.338E-02 0.162E+02 -.107E+03 0.158E+03 -.508E+02 0.994E+02 -.177E+03 0.347E+02 0.726E+01 0.192E+02 0.656E-02 0.276E-02 0.120E-02 -.162E+02 -.107E+03 -.158E+03 0.508E+02 0.994E+02 0.177E+03 -.347E+02 0.726E+01 -.192E+02 -.656E-02 0.276E-02 -.120E-02 -.162E+02 0.107E+03 -.158E+03 0.508E+02 -.994E+02 0.177E+03 -.347E+02 -.726E+01 -.192E+02 -.656E-02 -.276E-02 -.120E-02 0.162E+02 0.107E+03 0.158E+03 -.508E+02 -.994E+02 -.177E+03 0.347E+02 -.726E+01 0.192E+02 0.656E-02 -.276E-02 0.120E-02 0.220E+02 0.145E+03 0.225E+02 -.552E+02 -.137E+03 -.868E+01 0.332E+02 -.823E+01 -.139E+02 -.143E-01 -.134E-01 0.262E-02 -.220E+02 0.145E+03 -.225E+02 0.552E+02 -.137E+03 0.868E+01 -.332E+02 -.823E+01 0.139E+02 0.143E-01 -.134E-01 -.262E-02 -.220E+02 -.145E+03 -.225E+02 0.552E+02 0.137E+03 0.868E+01 -.332E+02 0.823E+01 0.139E+02 0.143E-01 0.134E-01 -.262E-02 0.220E+02 -.145E+03 0.225E+02 -.552E+02 0.137E+03 -.868E+01 0.332E+02 0.823E+01 -.139E+02 -.143E-01 0.134E-01 0.262E-02 -.191E+02 0.374E+02 -.282E+02 0.398E+02 -.155E+02 0.407E+02 -.207E+02 -.220E+02 -.124E+02 0.268E-02 -.127E-02 -.598E-02 0.191E+02 0.374E+02 0.282E+02 -.398E+02 -.155E+02 -.407E+02 0.207E+02 -.220E+02 0.124E+02 -.268E-02 -.127E-02 0.598E-02 0.191E+02 -.374E+02 0.282E+02 -.398E+02 0.155E+02 -.407E+02 0.207E+02 0.220E+02 0.124E+02 -.268E-02 0.127E-02 0.598E-02 -.191E+02 -.374E+02 -.282E+02 0.398E+02 0.155E+02 0.407E+02 -.207E+02 0.220E+02 -.124E+02 0.268E-02 0.127E-02 -.598E-02 0.291E+02 0.187E-04 -.516E+02 -.576E+02 0.345E-11 0.288E+02 0.285E+02 0.271E-19 0.228E+02 0.950E-02 -.127E-06 -.128E-01 -.291E+02 -.187E-04 0.516E+02 0.576E+02 0.163E-11 -.288E+02 -.285E+02 -.271E-19 -.228E+02 -.950E-02 0.127E-06 0.128E-01 -.696E+02 -.778E-05 -.424E+02 0.774E+02 -.769E-12 0.446E+02 -.781E+01 -.212E-21 -.208E+01 -.299E-03 -.322E-06 -.117E-02 0.696E+02 0.778E-05 0.424E+02 -.774E+02 -.103E-11 -.446E+02 0.781E+01 0.212E-21 0.208E+01 0.299E-03 0.322E-06 0.117E-02 0.391E+02 -.112E-05 -.861E+02 -.438E+02 -.153E-11 0.931E+02 0.476E+01 0.000E+00 -.702E+01 0.978E-03 -.167E-06 0.613E-03 -.391E+02 0.112E-05 0.861E+02 0.438E+02 -.531E-12 -.931E+02 -.476E+01 0.000E+00 0.702E+01 -.978E-03 0.167E-06 -.613E-03 -.549E+02 0.535E-05 -.380E+02 0.618E+02 0.435E-12 0.406E+02 -.695E+01 0.000E+00 -.251E+01 0.469E-03 0.924E-07 0.119E-03 0.549E+02 -.535E-05 0.380E+02 -.618E+02 0.759E-12 -.406E+02 0.695E+01 0.000E+00 0.251E+01 -.469E-03 -.924E-07 -.119E-03 0.459E+02 -.182E-06 -.924E+02 -.509E+02 0.268E-12 0.993E+02 0.494E+01 0.000E+00 -.684E+01 -.195E-03 0.243E-07 0.165E-03 -.459E+02 0.182E-06 0.924E+02 0.509E+02 0.798E-12 -.993E+02 -.494E+01 0.000E+00 0.684E+01 0.195E-03 -.243E-07 -.165E-03 -.355E+02 0.277E+02 -.486E+02 0.397E+02 -.296E+02 0.537E+02 -.430E+01 0.191E+01 -.512E+01 -.709E-03 -.192E-03 0.130E-03 0.355E+02 0.277E+02 0.486E+02 -.397E+02 -.296E+02 -.537E+02 0.430E+01 0.191E+01 0.512E+01 0.709E-03 -.192E-03 -.130E-03 0.355E+02 -.277E+02 0.486E+02 -.397E+02 0.296E+02 -.537E+02 0.430E+01 -.191E+01 0.512E+01 0.709E-03 0.192E-03 -.130E-03 -.355E+02 -.277E+02 -.486E+02 0.397E+02 0.296E+02 0.537E+02 -.430E+01 -.191E+01 -.512E+01 -.709E-03 0.192E-03 0.130E-03 0.430E+02 0.662E+02 0.174E+02 -.476E+02 -.724E+02 -.190E+02 0.460E+01 0.610E+01 0.158E+01 -.161E-03 -.117E-02 0.262E-03 -.430E+02 0.662E+02 -.174E+02 0.476E+02 -.724E+02 0.190E+02 -.460E+01 0.610E+01 -.158E+01 0.161E-03 -.117E-02 -.262E-03 -.430E+02 -.662E+02 -.174E+02 0.476E+02 0.724E+02 0.190E+02 -.460E+01 -.610E+01 -.158E+01 0.161E-03 0.117E-02 -.262E-03 0.430E+02 -.662E+02 0.174E+02 -.476E+02 0.724E+02 -.190E+02 0.460E+01 -.610E+01 0.158E+01 -.161E-03 0.117E-02 0.262E-03 -.632E+02 -.191E+02 0.451E+02 0.702E+02 0.189E+02 -.485E+02 -.702E+01 0.279E+00 0.341E+01 0.803E-03 -.105E-03 0.244E-05 0.632E+02 -.191E+02 -.451E+02 -.702E+02 0.189E+02 0.485E+02 0.702E+01 0.279E+00 -.341E+01 -.803E-03 -.104E-03 -.257E-05 0.632E+02 0.191E+02 -.451E+02 -.702E+02 -.189E+02 0.485E+02 0.702E+01 -.279E+00 -.341E+01 -.803E-03 0.105E-03 -.244E-05 -.632E+02 0.191E+02 0.451E+02 0.702E+02 -.189E+02 -.485E+02 -.702E+01 -.279E+00 0.341E+01 0.803E-03 0.104E-03 0.257E-05 -.176E+02 -.460E+02 -.234E+02 0.187E+02 0.496E+02 0.303E+02 -.109E+01 -.361E+01 -.692E+01 0.185E-03 0.447E-04 -.225E-03 0.176E+02 -.460E+02 0.234E+02 -.187E+02 0.496E+02 -.303E+02 0.109E+01 -.361E+01 0.692E+01 -.185E-03 0.447E-04 0.225E-03 0.176E+02 0.460E+02 0.234E+02 -.187E+02 -.496E+02 -.303E+02 0.109E+01 0.361E+01 0.692E+01 -.185E-03 -.447E-04 0.225E-03 -.176E+02 0.460E+02 -.234E+02 0.187E+02 -.496E+02 0.303E+02 -.109E+01 0.361E+01 -.692E+01 0.185E-03 -.447E-04 -.225E-03 -.332E+02 0.152E+02 0.586E+02 0.363E+02 -.126E+02 -.656E+02 -.310E+01 -.267E+01 0.696E+01 -.658E-03 -.142E-02 0.143E-04 0.332E+02 0.152E+02 -.586E+02 -.363E+02 -.126E+02 0.656E+02 0.310E+01 -.267E+01 -.696E+01 0.658E-03 -.142E-02 -.141E-04 0.332E+02 -.152E+02 -.586E+02 -.363E+02 0.126E+02 0.656E+02 0.310E+01 0.267E+01 -.696E+01 0.658E-03 0.142E-02 -.143E-04 -.332E+02 -.152E+02 0.586E+02 0.363E+02 0.126E+02 -.656E+02 -.310E+01 0.267E+01 0.696E+01 -.658E-03 0.142E-02 0.141E-04 -.431E+02 0.675E+02 -.122E+02 0.477E+02 -.734E+02 0.151E+02 -.467E+01 0.591E+01 -.284E+01 -.101E-02 -.109E-02 0.403E-03 0.431E+02 0.675E+02 0.122E+02 -.477E+02 -.734E+02 -.151E+02 0.467E+01 0.591E+01 0.284E+01 0.101E-02 -.109E-02 -.403E-03 0.431E+02 -.675E+02 0.122E+02 -.477E+02 0.734E+02 -.151E+02 0.467E+01 -.591E+01 0.284E+01 0.101E-02 0.109E-02 -.403E-03 -.431E+02 -.675E+02 -.122E+02 0.477E+02 0.734E+02 0.151E+02 -.467E+01 -.591E+01 -.284E+01 -.101E-02 0.109E-02 0.403E-03 -.115E+01 0.806E+02 -.485E+01 0.169E+01 -.882E+02 0.450E+01 -.566E+00 0.765E+01 0.339E+00 -.428E-03 -.506E-03 -.412E-03 0.115E+01 0.806E+02 0.485E+01 -.169E+01 -.882E+02 -.450E+01 0.566E+00 0.765E+01 -.339E+00 0.428E-03 -.506E-03 0.412E-03 0.115E+01 -.806E+02 0.485E+01 -.169E+01 0.882E+02 -.450E+01 0.566E+00 -.765E+01 -.339E+00 0.428E-03 0.506E-03 0.412E-03 -.115E+01 -.806E+02 -.485E+01 0.169E+01 0.882E+02 0.450E+01 -.566E+00 -.765E+01 0.339E+00 -.428E-03 0.506E-03 -.412E-03 0.428E+02 -.105E+02 0.221E+02 -.493E+02 0.121E+02 -.261E+02 0.646E+01 -.172E+01 0.398E+01 0.366E-03 -.594E-03 -.548E-03 -.428E+02 -.105E+02 -.221E+02 0.493E+02 0.121E+02 0.261E+02 -.646E+01 -.172E+01 -.398E+01 -.366E-03 -.593E-03 0.548E-03 -.428E+02 0.105E+02 -.221E+02 0.493E+02 -.121E+02 0.261E+02 -.646E+01 0.172E+01 -.398E+01 -.366E-03 0.594E-03 0.548E-03 0.428E+02 0.105E+02 0.221E+02 -.493E+02 -.121E+02 -.261E+02 0.646E+01 0.172E+01 0.398E+01 0.366E-03 0.593E-03 -.548E-03 -.595E+02 0.542E-05 0.175E+02 0.664E+02 0.627E-12 -.202E+02 -.697E+01 0.000E+00 0.260E+01 0.396E-03 0.134E-06 -.330E-03 0.595E+02 -.542E-05 -.175E+02 -.664E+02 0.136E-12 0.202E+02 0.697E+01 0.000E+00 -.260E+01 -.396E-03 -.134E-06 0.330E-03 0.131E+02 0.166E-05 -.801E+02 -.135E+02 0.477E-12 0.882E+02 0.415E+00 0.000E+00 -.811E+01 0.111E-02 0.446E-07 0.231E-03 -.131E+02 -.166E-05 0.801E+02 0.135E+02 0.187E-12 -.882E+02 -.415E+00 0.000E+00 0.811E+01 -.111E-02 -.446E-07 -.231E-03 ----------------------------------------------------------------------------------------------- -.123E-09 -.103E-09 -.169E-10 -.496E-12 -.301E-12 0.355E-12 0.183E-14 -.888E-15 0.178E-13 0.353E-11 0.562E-12 -.886E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35158 0.00000 3.85867 -0.007921 0.000000 0.005427 5.47513 0.00000 5.52147 0.007921 0.000000 -0.005427 2.97025 0.00000 8.96631 0.005142 0.000000 -0.009315 15.85646 0.00000 0.41383 -0.005142 0.000000 0.009315 22.79911 4.93241 7.86458 0.003813 -0.000251 0.003364 15.70317 4.93241 1.43333 -0.003813 -0.000251 -0.003364 5.86539 3.09163 1.47444 -0.003813 0.000251 -0.003364 12.96132 3.09163 7.90569 0.003813 0.000251 0.003364 9.41335 0.00000 4.69007 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.49446 4.01202 4.71063 0.000000 0.000000 0.000000 14.33225 4.01202 4.66951 0.000000 0.000000 0.000000 19.47133 3.99554 2.20867 -0.011762 -0.007942 0.003885 19.03095 3.99554 7.08923 0.011762 -0.007942 -0.003885 9.19316 4.02851 7.13035 0.011762 0.007942 -0.003885 9.63355 4.02851 2.24979 -0.011762 0.007942 0.003885 21.12387 5.31428 4.81427 0.008556 0.002408 -0.004763 17.37840 5.31428 4.48364 -0.008556 0.002408 0.004763 7.54062 2.70976 4.52475 -0.008556 -0.002408 0.004763 11.28609 2.70976 4.85539 0.008556 -0.002408 -0.004763 16.89432 2.73409 9.23242 -0.004560 -0.003411 0.005112 21.60796 2.73409 0.06549 0.004560 -0.003411 -0.005112 11.77017 5.28996 0.10660 0.004560 0.003411 -0.005112 7.05654 5.28996 9.27353 -0.004560 0.003411 0.005112 3.74559 0.00000 2.73298 0.010323 0.000000 -0.010415 15.08112 0.00000 6.64716 -0.010323 -0.000000 0.010415 2.14147 0.00000 5.97327 0.013409 0.000000 -0.011786 16.68524 0.00000 3.40687 -0.013409 0.000000 0.011786 23.16748 6.25247 1.14460 -0.004504 -0.002317 0.007591 15.33480 6.25247 8.15331 0.004504 -0.002317 -0.007591 5.49702 1.77157 8.19442 0.004504 0.002317 -0.007591 13.32969 1.77157 1.18571 -0.004504 0.002317 0.007591 20.27936 3.84478 8.66012 0.015815 -0.010511 0.012138 18.22291 3.84478 0.63778 -0.015815 -0.010511 -0.012138 8.38513 4.17927 0.67890 -0.015815 0.010511 -0.012138 10.44158 4.17927 8.70124 0.015815 0.010511 0.012138 20.67889 4.17978 3.96267 -0.003715 -0.020080 -0.011805 17.82339 4.17978 5.33524 0.003715 -0.020080 0.011805 7.98560 3.84426 5.37635 0.003715 0.020080 0.011805 10.84110 3.84426 4.00378 -0.003715 0.020080 -0.011805 20.55905 5.18011 6.16801 -0.009830 -0.011156 0.004560 17.94323 5.18011 3.12990 0.009830 -0.011156 -0.004560 8.10545 2.84394 3.17101 0.009830 0.011156 -0.004560 10.72126 2.84394 6.20912 -0.009830 0.011156 0.004560 20.69204 6.60675 4.18376 -0.014517 0.030470 -0.006555 17.81024 6.60675 5.11414 0.014517 0.030470 0.006555 7.97245 1.41730 5.15526 0.014517 -0.030470 0.006555 10.85425 1.41730 4.22488 -0.014517 -0.030470 -0.006555 20.25239 1.43559 8.99649 0.005240 0.002925 0.009108 18.24989 1.43559 0.30142 -0.005240 0.002925 -0.009108 8.41211 6.58845 0.34253 -0.005240 -0.002925 -0.009108 10.41460 6.58845 9.03761 0.005240 -0.002925 0.009108 21.09063 2.96513 1.45578 0.001225 -0.008895 -0.023468 17.41165 2.96513 7.84213 -0.001225 -0.008895 0.023468 7.57386 5.05892 7.88324 -0.001225 0.008895 0.023468 11.25285 5.05892 1.49689 0.001225 0.008895 -0.023468 22.60979 5.36289 4.89375 0.029780 0.004104 0.000345 15.89248 5.36289 4.40416 -0.029780 0.004104 -0.000345 6.05470 2.66115 4.44527 -0.029780 -0.004104 -0.000345 12.77201 2.66115 4.93486 0.029780 -0.004104 0.000345 3.40575 2.70627 0.16067 -0.023263 0.007065 0.003858 15.42095 2.70627 9.21947 0.023263 0.007065 -0.003858 25.25874 5.31778 9.17836 0.023263 -0.007065 -0.003858 13.24354 5.31778 0.11955 -0.023263 -0.007065 0.003858 0.58349 0.00000 2.00256 -0.035853 0.000000 -0.022428 18.24322 0.00000 7.37758 0.035853 0.000000 0.022428 9.96870 0.00000 6.64438 0.004922 0.000000 0.003991 8.85801 0.00000 2.73576 -0.004922 -0.000000 -0.003991 3.63807 2.74227 6.11491 0.007515 -0.007510 0.022227 15.18864 2.74227 3.26523 -0.007515 -0.007510 -0.022227 25.02642 5.28178 3.22411 -0.007515 0.007510 -0.022227 13.47585 5.28178 6.07379 0.007515 0.007510 0.022227 20.18780 5.82715 1.56317 -0.002223 -0.019638 -0.012505 18.31448 5.82715 7.73474 0.002223 -0.019638 0.012505 8.47670 2.19690 7.77585 0.002223 0.019638 0.012505 10.35001 2.19690 1.60428 -0.002223 0.019638 -0.012505 19.81515 2.39350 6.02810 0.002160 0.009522 -0.002540 18.68712 2.39350 3.26980 -0.002160 0.009522 0.002540 8.84934 5.63054 3.31092 -0.002160 -0.009522 0.002540 9.97737 5.63054 6.06922 0.002160 -0.009522 -0.002540 3.57822 3.00598 3.20102 0.010909 0.011825 0.008317 15.24849 3.00598 6.17911 -0.010909 0.011825 -0.008317 25.08627 5.01806 6.13800 -0.010909 -0.011825 -0.008317 13.41601 5.01806 3.15991 0.010909 -0.011825 0.008317 12.31124 0.00000 7.81239 -0.004616 0.000000 0.007110 6.51547 0.00000 1.56774 0.004616 -0.000000 -0.007110 1.52670 0.00000 2.27402 0.014635 -0.000000 0.019425 17.30000 0.00000 7.10611 -0.014635 0.000000 -0.019425 0.05230 0.00000 2.81434 -0.014941 0.000000 0.024626 18.77440 0.00000 6.56579 0.014941 -0.000000 -0.024626 10.90263 0.00000 6.99814 -0.009725 0.000000 0.011135 7.92408 0.00000 2.38199 0.009725 0.000000 -0.011135 9.40470 0.00000 7.43596 -0.002877 0.000000 -0.002326 9.42201 0.00000 1.94418 0.002877 0.000000 0.002326 4.25653 2.44288 6.85362 -0.018173 0.007558 -0.028011 14.57018 2.44288 2.52651 0.018173 0.007558 0.028011 24.40796 5.58116 2.48540 0.018173 -0.007558 0.028011 14.09431 5.58116 6.81251 -0.018173 -0.007558 -0.028011 3.06768 1.95881 5.92303 -0.002602 0.013539 0.001262 15.75903 1.95881 3.45710 0.002602 0.013539 -0.001262 25.59681 6.06524 3.41599 0.002602 -0.013539 -0.001262 12.90547 6.06524 5.88192 -0.002602 -0.013539 0.001262 21.08829 5.79561 1.15429 -0.004242 -0.000447 -0.018512 17.41399 5.79561 8.14362 0.004242 -0.000447 0.018512 7.57621 2.22843 8.18473 0.004242 0.000447 0.018512 11.25050 2.22843 1.19541 -0.004242 0.000447 -0.018512 20.34662 6.27629 2.42805 0.011798 0.016434 0.005592 18.15565 6.27629 6.86986 -0.011798 0.016434 -0.005592 8.31787 1.74775 6.91097 -0.011798 -0.016434 -0.005592 10.50884 1.74775 2.46916 0.011798 -0.016434 0.005592 20.21290 2.70879 5.18491 -0.002881 -0.007021 0.006974 18.28937 2.70879 4.11300 0.002881 -0.007021 -0.006974 8.45159 5.31525 4.15412 0.002881 0.007021 -0.006974 10.37512 5.31525 5.22602 -0.002881 0.007021 0.006974 20.40130 1.67805 6.36003 -0.010061 0.006943 0.011361 18.10097 1.67805 2.93788 0.010061 0.006943 -0.011361 8.26319 6.34600 2.97899 0.010061 -0.006943 -0.011361 10.56352 6.34600 6.40114 -0.010061 -0.006943 0.011361 3.64342 2.01935 3.15151 0.001205 -0.006528 0.001592 15.18329 2.01935 6.22862 -0.001205 -0.006528 -0.001592 25.02108 6.00469 6.18751 -0.001205 0.006528 -0.001592 13.48120 6.00469 3.11040 0.001205 0.006528 0.001592 22.42864 3.21291 2.60959 -0.016932 -0.006539 -0.004276 16.07364 3.21291 6.68832 0.016932 -0.006539 0.004276 6.23585 4.81113 6.72943 0.016932 0.006539 0.004276 12.59086 4.81113 2.65070 -0.016932 0.006539 -0.004276 13.25344 0.00000 7.49568 -0.001955 0.000000 0.006047 5.57326 0.00000 1.88445 0.001955 0.000000 -0.006047 12.29223 0.00000 8.79361 -0.002057 0.000000 0.012780 6.53448 0.00000 0.58652 0.002057 -0.000000 -0.012780 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3093292820 eV energy without entropy= -689.3093292820 energy(sigma->0) = -689.30932928 d Force = 0.2446745E-03[ 0.219E-03, 0.270E-03] d Energy = 0.2792753E-03-0.346E-04 d Force = 0.3526984E+00[ 0.353E+00, 0.352E+00] d Ewald = 0.3336844E+00 0.190E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4065072E-03 (-0.3080214E-01) number of electron 560.0000040 magnetization augmentation part 35.1278038 magnetization free energy = -0.676725657253E+03 energy without entropy= -0.676725657253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.5288132E-03 (-0.6047670E-03) number of electron 560.0000040 magnetization augmentation part 35.1283903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9921 0.9921 free energy = -0.676726186067E+03 energy without entropy= -0.676726186067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3295256E-04 (-0.1172768E-04) number of electron 560.0000040 magnetization augmentation part 35.1286178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5525 1.0228 2.0822 free energy = -0.676726153114E+03 energy without entropy= -0.676726153114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2109453E-05 (-0.9567582E-05) number of electron 560.0000040 magnetization augmentation part 35.1286178 magnetization free energy = -0.676726151005E+03 energy without entropy= -0.676726151005E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3886 2 -35.3886 3 -34.8680 4 -34.8680 5 -34.8163 6 -34.8163 7 -34.8163 8 -34.8163 9 -38.9984 10 -38.7690 11 -38.9006 12 -38.9006 13 -38.8606 14 -38.8606 15 -38.8606 16 -38.8606 17 -95.1115 18 -95.1115 19 -95.1115 20 -95.1115 21 -94.6142 22 -94.6142 23 -94.6142 24 -94.6142 25 -93.7971 26 -93.7971 27 -93.5256 28 -93.5256 29 -93.1287 30 -93.1287 31 -93.1287 32 -93.1287 33 -74.2164 34 -74.2164 35 -74.2164 36 -74.2164 37 -74.6738 38 -74.6738 39 -74.6738 40 -74.6738 41 -74.5612 42 -74.5612 43 -74.5612 44 -74.5612 45 -74.8025 46 -74.8025 47 -74.8025 48 -74.8025 49 -74.2403 50 -74.2403 51 -74.2403 52 -74.2403 53 -74.3090 54 -74.3090 55 -74.3090 56 -74.3090 57 -74.6900 58 -74.6900 59 -74.6900 60 -74.6900 61 -73.9634 62 -73.9634 63 -73.9634 64 -73.9634 65 -74.9967 66 -74.9967 67 -74.7915 68 -74.7915 69 -75.0704 70 -75.0704 71 -75.0704 72 -75.0704 73 -74.6659 74 -74.6659 75 -74.6659 76 -74.6659 77 -75.1034 78 -75.1034 79 -75.1034 80 -75.1034 81 -74.9395 82 -74.9395 83 -74.9395 84 -74.9395 85 -75.0441 86 -75.0441 87 -38.5363 88 -38.5363 89 -38.9639 90 -38.9639 91 -37.9505 92 -37.9505 93 -38.8440 94 -38.8440 95 -38.1309 96 -38.1308 97 -38.1309 98 -38.1308 99 -38.6476 100 -38.6477 101 -38.6476 102 -38.6477 103 -38.0410 104 -38.0409 105 -38.0410 106 -38.0409 107 -38.3212 108 -38.3212 109 -38.3212 110 -38.3212 111 -38.6557 112 -38.6557 113 -38.6557 114 -38.6557 115 -38.6577 116 -38.6577 117 -38.6577 118 -38.6577 119 -38.4427 120 -38.4427 121 -38.4427 122 -38.4427 123 -38.1833 124 -38.1833 125 -38.1833 126 -38.1833 127 -38.5110 128 -38.5110 129 -38.7143 130 -38.7143 E-fermi : -0.0625 XC(G=0): -8.6417 alpha+bet : -7.8893 Fermi energy: -0.0624701408 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1100 2.00000 2 -28.1100 2.00000 3 -27.6141 2.00000 4 -27.6140 2.00000 5 -27.5556 2.00000 6 -27.5555 2.00000 7 -27.5490 2.00000 8 -27.5489 2.00000 9 -23.5810 2.00000 10 -23.5711 2.00000 11 -23.5059 2.00000 12 -23.5024 2.00000 13 -23.0394 2.00000 14 -23.0343 2.00000 15 -22.9821 2.00000 16 -22.9777 2.00000 17 -19.9214 2.00000 18 -19.8992 2.00000 19 -19.8527 2.00000 20 -19.8412 2.00000 21 -19.7982 2.00000 22 -19.7958 2.00000 23 -19.7636 2.00000 24 -19.7182 2.00000 25 -19.6783 2.00000 26 -19.6759 2.00000 27 -19.6717 2.00000 28 -19.6394 2.00000 29 -19.6319 2.00000 30 -19.6282 2.00000 31 -19.5799 2.00000 32 -19.5783 2.00000 33 -19.5623 2.00000 34 -19.5591 2.00000 35 -19.5415 2.00000 36 -19.5025 2.00000 37 -19.3710 2.00000 38 -19.3542 2.00000 39 -19.3239 2.00000 40 -19.3159 2.00000 41 -19.3104 2.00000 42 -19.3064 2.00000 43 -19.2579 2.00000 44 -19.2510 2.00000 45 -19.2410 2.00000 46 -19.2342 2.00000 47 -19.2016 2.00000 48 -19.1974 2.00000 49 -19.1542 2.00000 50 -19.1411 2.00000 51 -18.9045 2.00000 52 -18.8608 2.00000 53 -18.8407 2.00000 54 -18.8187 2.00000 55 -18.8076 2.00000 56 -18.7963 2.00000 57 -18.7709 2.00000 58 -18.7690 2.00000 59 -18.7378 2.00000 60 -18.7290 2.00000 61 -18.6872 2.00000 62 -18.6734 2.00000 63 -13.4696 2.00000 64 -13.4685 2.00000 65 -13.1351 2.00000 66 -13.1325 2.00000 67 -12.9038 2.00000 68 -12.9006 2.00000 69 -12.7622 2.00000 70 -12.7596 2.00000 71 -11.6309 2.00000 72 -11.6304 2.00000 73 -11.6093 2.00000 74 -11.6070 2.00000 75 -11.5721 2.00000 76 -11.5719 2.00000 77 -11.1729 2.00000 78 -11.1654 2.00000 79 -11.1496 2.00000 80 -11.1431 2.00000 81 -11.1298 2.00000 82 -11.1289 2.00000 83 -11.1213 2.00000 84 -11.1107 2.00000 85 -11.0997 2.00000 86 -11.0950 2.00000 87 -11.0775 2.00000 88 -11.0742 2.00000 89 -11.0511 2.00000 90 -11.0482 2.00000 91 -11.0478 2.00000 92 -11.0460 2.00000 93 -11.0365 2.00000 94 -11.0351 2.00000 95 -9.5861 2.00000 96 -9.4025 2.00000 97 -9.3481 2.00000 98 -9.1751 2.00000 99 -8.9829 2.00000 100 -8.7481 2.00000 101 -8.7434 2.00000 102 -8.6232 2.00000 103 -8.0651 2.00000 104 -7.9826 2.00000 105 -7.7879 2.00000 106 -7.7635 2.00000 107 -7.7546 2.00000 108 -7.7426 2.00000 109 -7.6831 2.00000 110 -7.6666 2.00000 111 -7.5656 2.00000 112 -7.5508 2.00000 113 -7.5104 2.00000 114 -7.5053 2.00000 115 -7.4892 2.00000 116 -7.4602 2.00000 117 -7.4236 2.00000 118 -7.4194 2.00000 119 -7.3910 2.00000 120 -7.2817 2.00000 121 -7.2769 2.00000 122 -7.2374 2.00000 123 -7.1606 2.00000 124 -7.1297 2.00000 125 -7.0676 2.00000 126 -7.0149 2.00000 127 -6.9889 2.00000 128 -6.8394 2.00000 129 -6.8385 2.00000 130 -6.7305 2.00000 131 -6.6957 2.00000 132 -6.6756 2.00000 133 -6.6698 2.00000 134 -6.6130 2.00000 135 -6.5691 2.00000 136 -6.5574 2.00000 137 -6.4135 2.00000 138 -6.3522 2.00000 139 -6.2728 2.00000 140 -6.2601 2.00000 141 -6.2377 2.00000 142 -6.1154 2.00000 143 -6.1148 2.00000 144 -6.1078 2.00000 145 -5.9005 2.00000 146 -5.8909 2.00000 147 -5.7155 2.00000 148 -5.6788 2.00000 149 -5.4411 2.00000 150 -5.3928 2.00000 151 -5.2350 2.00000 152 -5.2022 2.00000 153 -5.0242 2.00000 154 -4.9486 2.00000 155 -4.9455 2.00000 156 -4.8086 2.00000 157 -4.7980 2.00000 158 -4.7557 2.00000 159 -4.6599 2.00000 160 -4.6412 2.00000 161 -4.6127 2.00000 162 -4.5520 2.00000 163 -4.5165 2.00000 164 -4.4809 2.00000 165 -4.3463 2.00000 166 -4.3409 2.00000 167 -4.1475 2.00000 168 -4.1281 2.00000 169 -3.9035 2.00000 170 -3.7983 2.00000 171 -3.7969 2.00000 172 -3.7777 2.00000 173 -3.7023 2.00000 174 -3.6794 2.00000 175 -3.6121 2.00000 176 -3.5587 2.00000 177 -3.4914 2.00000 178 -3.4599 2.00000 179 -3.4574 2.00000 180 -3.3927 2.00000 181 -3.3356 2.00000 182 -3.2860 2.00000 183 -3.2715 2.00000 184 -3.2433 2.00000 185 -3.2332 2.00000 186 -3.2252 2.00000 187 -3.1866 2.00000 188 -3.1701 2.00000 189 -3.0993 2.00000 190 -3.0962 2.00000 191 -3.0935 2.00000 192 -3.0173 2.00000 193 -2.9468 2.00000 194 -2.9455 2.00000 195 -2.8811 2.00000 196 -2.8506 2.00000 197 -2.8356 2.00000 198 -2.8126 2.00000 199 -2.7716 2.00000 200 -2.7417 2.00000 201 -2.7347 2.00000 202 -2.7090 2.00000 203 -2.5582 2.00000 204 -2.5140 2.00000 205 -2.5140 2.00000 206 -2.4835 2.00000 207 -2.4787 2.00000 208 -2.4694 2.00000 209 -2.3749 2.00000 210 -2.3434 2.00000 211 -2.3297 2.00000 212 -2.3241 2.00000 213 -2.2790 2.00000 214 -2.2463 2.00000 215 -2.2416 2.00000 216 -2.1990 2.00000 217 -2.1560 2.00000 218 -2.1165 2.00000 219 -1.9995 2.00000 220 -1.9683 2.00000 221 -1.9403 2.00000 222 -1.8983 2.00000 223 -1.8242 2.00000 224 -1.8147 2.00000 225 -1.7951 2.00000 226 -1.7931 2.00000 227 -1.7616 2.00000 228 -1.6571 2.00000 229 -1.6520 2.00000 230 -1.6436 2.00000 231 -1.5897 2.00000 232 -1.5801 2.00000 233 -1.5529 2.00000 234 -1.5434 2.00000 235 -1.4315 2.00000 236 -1.4258 2.00000 237 -1.3970 2.00000 238 -1.3891 2.00000 239 -1.3640 2.00000 240 -1.3433 2.00000 241 -1.3253 2.00000 242 -1.3114 2.00000 243 -1.2993 2.00000 244 -1.2890 2.00000 245 -1.2474 2.00000 246 -1.2299 2.00000 247 -1.2183 2.00000 248 -1.1920 2.00000 249 -1.1677 2.00000 250 -1.1458 2.00000 251 -1.1035 2.00000 252 -1.0757 2.00000 253 -1.0753 2.00000 254 -1.0686 2.00000 255 -1.0340 2.00000 256 -0.9903 2.00000 257 -0.9795 2.00000 258 -0.9373 2.00000 259 -0.9373 2.00000 260 -0.9173 2.00000 261 -0.8965 2.00000 262 -0.8879 2.00000 263 -0.8876 2.00000 264 -0.8818 2.00000 265 -0.8507 2.00000 266 -0.8355 2.00000 267 -0.7796 2.00000 268 -0.7361 2.00000 269 -0.7088 2.00000 270 -0.6637 2.00000 271 -0.6487 2.00000 272 -0.6369 2.00000 273 -0.6204 2.00000 274 -0.6136 2.00000 275 -0.5775 2.00000 276 -0.5562 2.00000 277 -0.4705 2.00000 278 -0.4690 2.00000 279 -0.3717 2.00000 280 -0.3344 2.00000 281 4.6508 0.00000 282 5.7810 0.00000 283 5.9276 0.00000 284 6.3787 0.00000 285 6.3985 0.00000 286 6.5355 0.00000 287 6.5479 0.00000 288 6.6764 0.00000 289 6.8366 0.00000 290 6.8898 0.00000 291 7.0901 0.00000 292 7.1397 0.00000 293 7.1823 0.00000 294 7.2339 0.00000 295 7.2711 0.00000 296 7.3227 0.00000 297 7.3567 0.00000 298 7.3986 0.00000 299 7.6421 0.00000 300 7.6944 0.00000 301 7.7235 0.00000 302 7.7320 0.00000 303 7.7378 0.00000 304 7.7720 0.00000 305 7.7897 0.00000 306 7.8528 0.00000 307 7.8775 0.00000 308 7.9001 0.00000 309 7.9126 0.00000 310 7.9467 0.00000 311 7.9664 0.00000 312 7.9681 0.00000 313 8.0008 0.00000 314 8.0488 0.00000 315 8.1039 0.00000 316 8.1064 0.00000 317 8.1197 0.00000 318 8.1722 0.00000 319 8.1880 0.00000 320 8.1981 0.00000 321 8.2471 0.00000 322 8.2837 0.00000 323 8.3075 0.00000 324 8.4246 0.00000 325 8.4311 0.00000 326 8.4345 0.00000 327 8.4346 0.00000 328 8.4380 0.00000 329 8.5339 0.00000 330 8.5456 0.00000 331 8.6300 0.00000 332 8.6414 0.00000 333 8.6431 0.00000 334 8.6946 0.00000 335 8.7088 0.00000 336 8.7717 0.00000 337 8.8145 0.00000 338 8.8332 0.00000 339 8.9104 0.00000 340 8.9203 0.00000 341 8.9251 0.00000 342 8.9577 0.00000 343 8.9995 0.00000 344 9.0235 0.00000 345 9.0354 0.00000 346 9.1034 0.00000 347 9.1194 0.00000 348 9.1312 0.00000 349 9.1628 0.00000 350 9.1876 0.00000 351 9.2075 0.00000 352 9.2297 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1100 2.00000 2 -28.1100 2.00000 3 -27.6140 2.00000 4 -27.6140 2.00000 5 -27.5556 2.00000 6 -27.5556 2.00000 7 -27.5489 2.00000 8 -27.5489 2.00000 9 -23.5802 2.00000 10 -23.5719 2.00000 11 -23.5067 2.00000 12 -23.5015 2.00000 13 -23.0399 2.00000 14 -23.0338 2.00000 15 -22.9815 2.00000 16 -22.9783 2.00000 17 -19.9160 2.00000 18 -19.9059 2.00000 19 -19.8498 2.00000 20 -19.8404 2.00000 21 -19.7984 2.00000 22 -19.7974 2.00000 23 -19.7619 2.00000 24 -19.7255 2.00000 25 -19.6784 2.00000 26 -19.6748 2.00000 27 -19.6643 2.00000 28 -19.6372 2.00000 29 -19.6364 2.00000 30 -19.6273 2.00000 31 -19.5860 2.00000 32 -19.5789 2.00000 33 -19.5598 2.00000 34 -19.5581 2.00000 35 -19.5412 2.00000 36 -19.5017 2.00000 37 -19.3705 2.00000 38 -19.3545 2.00000 39 -19.3246 2.00000 40 -19.3130 2.00000 41 -19.3117 2.00000 42 -19.3072 2.00000 43 -19.2541 2.00000 44 -19.2492 2.00000 45 -19.2485 2.00000 46 -19.2347 2.00000 47 -19.2011 2.00000 48 -19.1948 2.00000 49 -19.1509 2.00000 50 -19.1450 2.00000 51 -18.9044 2.00000 52 -18.8613 2.00000 53 -18.8407 2.00000 54 -18.8192 2.00000 55 -18.8076 2.00000 56 -18.7955 2.00000 57 -18.7707 2.00000 58 -18.7684 2.00000 59 -18.7382 2.00000 60 -18.7290 2.00000 61 -18.6875 2.00000 62 -18.6733 2.00000 63 -13.4694 2.00000 64 -13.4688 2.00000 65 -13.1352 2.00000 66 -13.1322 2.00000 67 -12.9025 2.00000 68 -12.9020 2.00000 69 -12.7610 2.00000 70 -12.7605 2.00000 71 -11.6311 2.00000 72 -11.6306 2.00000 73 -11.6086 2.00000 74 -11.6077 2.00000 75 -11.5721 2.00000 76 -11.5720 2.00000 77 -11.1698 2.00000 78 -11.1696 2.00000 79 -11.1475 2.00000 80 -11.1471 2.00000 81 -11.1257 2.00000 82 -11.1249 2.00000 83 -11.1205 2.00000 84 -11.1194 2.00000 85 -11.0959 2.00000 86 -11.0957 2.00000 87 -11.0761 2.00000 88 -11.0760 2.00000 89 -11.0502 2.00000 90 -11.0499 2.00000 91 -11.0470 2.00000 92 -11.0469 2.00000 93 -11.0357 2.00000 94 -11.0356 2.00000 95 -9.5800 2.00000 96 -9.4122 2.00000 97 -9.3433 2.00000 98 -9.1882 2.00000 99 -8.9447 2.00000 100 -8.7935 2.00000 101 -8.7339 2.00000 102 -8.6158 2.00000 103 -8.0382 2.00000 104 -8.0109 2.00000 105 -7.7978 2.00000 106 -7.7743 2.00000 107 -7.7331 2.00000 108 -7.7159 2.00000 109 -7.6956 2.00000 110 -7.6327 2.00000 111 -7.6111 2.00000 112 -7.5469 2.00000 113 -7.5440 2.00000 114 -7.5233 2.00000 115 -7.4635 2.00000 116 -7.4333 2.00000 117 -7.4135 2.00000 118 -7.4075 2.00000 119 -7.3844 2.00000 120 -7.3236 2.00000 121 -7.2642 2.00000 122 -7.2108 2.00000 123 -7.1729 2.00000 124 -7.1453 2.00000 125 -7.0515 2.00000 126 -7.0159 2.00000 127 -6.9672 2.00000 128 -6.9648 2.00000 129 -6.7918 2.00000 130 -6.7246 2.00000 131 -6.6795 2.00000 132 -6.6707 2.00000 133 -6.6455 2.00000 134 -6.6092 2.00000 135 -6.5670 2.00000 136 -6.5543 2.00000 137 -6.4367 2.00000 138 -6.3438 2.00000 139 -6.2796 2.00000 140 -6.2521 2.00000 141 -6.2486 2.00000 142 -6.1199 2.00000 143 -6.1110 2.00000 144 -6.1073 2.00000 145 -5.9088 2.00000 146 -5.8834 2.00000 147 -5.7078 2.00000 148 -5.6851 2.00000 149 -5.4234 2.00000 150 -5.4042 2.00000 151 -5.2600 2.00000 152 -5.2005 2.00000 153 -5.0034 2.00000 154 -4.9816 2.00000 155 -4.8702 2.00000 156 -4.8288 2.00000 157 -4.7576 2.00000 158 -4.7315 2.00000 159 -4.7148 2.00000 160 -4.6561 2.00000 161 -4.6332 2.00000 162 -4.5497 2.00000 163 -4.4952 2.00000 164 -4.4907 2.00000 165 -4.3573 2.00000 166 -4.3457 2.00000 167 -4.1540 2.00000 168 -4.1242 2.00000 169 -3.9177 2.00000 170 -3.8087 2.00000 171 -3.7870 2.00000 172 -3.7634 2.00000 173 -3.6946 2.00000 174 -3.6848 2.00000 175 -3.6178 2.00000 176 -3.5799 2.00000 177 -3.4784 2.00000 178 -3.4731 2.00000 179 -3.4544 2.00000 180 -3.4084 2.00000 181 -3.3308 2.00000 182 -3.2912 2.00000 183 -3.2650 2.00000 184 -3.2470 2.00000 185 -3.1981 2.00000 186 -3.1980 2.00000 187 -3.1755 2.00000 188 -3.1492 2.00000 189 -3.1445 2.00000 190 -3.1008 2.00000 191 -3.0781 2.00000 192 -3.0113 2.00000 193 -2.9590 2.00000 194 -2.9394 2.00000 195 -2.9269 2.00000 196 -2.8554 2.00000 197 -2.8339 2.00000 198 -2.7821 2.00000 199 -2.7543 2.00000 200 -2.7486 2.00000 201 -2.7455 2.00000 202 -2.6925 2.00000 203 -2.5281 2.00000 204 -2.5174 2.00000 205 -2.5105 2.00000 206 -2.4988 2.00000 207 -2.4795 2.00000 208 -2.4767 2.00000 209 -2.3867 2.00000 210 -2.3468 2.00000 211 -2.3239 2.00000 212 -2.3179 2.00000 213 -2.2741 2.00000 214 -2.2479 2.00000 215 -2.2411 2.00000 216 -2.2042 2.00000 217 -2.1480 2.00000 218 -2.1258 2.00000 219 -1.9870 2.00000 220 -1.9693 2.00000 221 -1.9486 2.00000 222 -1.9436 2.00000 223 -1.8392 2.00000 224 -1.8209 2.00000 225 -1.7860 2.00000 226 -1.7707 2.00000 227 -1.7129 2.00000 228 -1.6816 2.00000 229 -1.6564 2.00000 230 -1.6536 2.00000 231 -1.5773 2.00000 232 -1.5719 2.00000 233 -1.5703 2.00000 234 -1.5116 2.00000 235 -1.4713 2.00000 236 -1.4084 2.00000 237 -1.3978 2.00000 238 -1.3824 2.00000 239 -1.3549 2.00000 240 -1.3485 2.00000 241 -1.3428 2.00000 242 -1.3235 2.00000 243 -1.2832 2.00000 244 -1.2684 2.00000 245 -1.2536 2.00000 246 -1.2489 2.00000 247 -1.1974 2.00000 248 -1.1933 2.00000 249 -1.1768 2.00000 250 -1.1242 2.00000 251 -1.1023 2.00000 252 -1.1020 2.00000 253 -1.0823 2.00000 254 -1.0628 2.00000 255 -1.0475 2.00000 256 -0.9866 2.00000 257 -0.9694 2.00000 258 -0.9420 2.00000 259 -0.9377 2.00000 260 -0.9218 2.00000 261 -0.9122 2.00000 262 -0.9026 2.00000 263 -0.8899 2.00000 264 -0.8820 2.00000 265 -0.8127 2.00000 266 -0.8099 2.00000 267 -0.7876 2.00000 268 -0.7283 2.00000 269 -0.6979 2.00000 270 -0.6632 2.00000 271 -0.6565 2.00000 272 -0.6422 2.00000 273 -0.6317 2.00000 274 -0.6197 2.00000 275 -0.5722 2.00000 276 -0.5675 2.00000 277 -0.5169 2.00000 278 -0.3954 2.00000 279 -0.3834 2.00000 280 -0.3579 2.00000 281 5.0273 0.00000 282 5.1375 0.00000 283 6.0999 0.00000 284 6.1433 0.00000 285 6.5095 0.00000 286 6.5332 0.00000 287 6.5474 0.00000 288 6.7543 0.00000 289 6.9270 0.00000 290 7.0699 0.00000 291 7.0769 0.00000 292 7.1272 0.00000 293 7.2472 0.00000 294 7.2682 0.00000 295 7.3044 0.00000 296 7.3644 0.00000 297 7.3904 0.00000 298 7.5424 0.00000 299 7.5425 0.00000 300 7.6004 0.00000 301 7.6378 0.00000 302 7.6743 0.00000 303 7.7397 0.00000 304 7.7543 0.00000 305 7.8006 0.00000 306 7.8020 0.00000 307 7.8452 0.00000 308 7.8862 0.00000 309 7.8997 0.00000 310 7.9150 0.00000 311 7.9554 0.00000 312 7.9606 0.00000 313 8.0290 0.00000 314 8.0305 0.00000 315 8.0636 0.00000 316 8.0811 0.00000 317 8.1646 0.00000 318 8.1899 0.00000 319 8.2102 0.00000 320 8.2545 0.00000 321 8.2681 0.00000 322 8.2882 0.00000 323 8.3443 0.00000 324 8.3467 0.00000 325 8.3755 0.00000 326 8.4084 0.00000 327 8.4192 0.00000 328 8.4394 0.00000 329 8.5019 0.00000 330 8.5350 0.00000 331 8.5815 0.00000 332 8.5867 0.00000 333 8.6457 0.00000 334 8.7322 0.00000 335 8.7350 0.00000 336 8.8210 0.00000 337 8.8260 0.00000 338 8.8465 0.00000 339 8.8593 0.00000 340 8.9338 0.00000 341 8.9592 0.00000 342 8.9597 0.00000 343 8.9846 0.00000 344 8.9961 0.00000 345 9.0369 0.00000 346 9.0659 0.00000 347 9.1418 0.00000 348 9.1658 0.00000 349 9.2012 0.00000 350 9.2211 0.00000 351 9.2283 0.00000 352 9.2464 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1100 2.00000 2 -28.1100 2.00000 3 -27.6141 2.00000 4 -27.6140 2.00000 5 -27.5557 2.00000 6 -27.5555 2.00000 7 -27.5490 2.00000 8 -27.5489 2.00000 9 -23.5795 2.00000 10 -23.5727 2.00000 11 -23.5076 2.00000 12 -23.5007 2.00000 13 -23.0405 2.00000 14 -23.0332 2.00000 15 -22.9810 2.00000 16 -22.9789 2.00000 17 -19.9231 2.00000 18 -19.8964 2.00000 19 -19.8505 2.00000 20 -19.8403 2.00000 21 -19.8000 2.00000 22 -19.7973 2.00000 23 -19.7587 2.00000 24 -19.7307 2.00000 25 -19.6827 2.00000 26 -19.6683 2.00000 27 -19.6619 2.00000 28 -19.6369 2.00000 29 -19.6367 2.00000 30 -19.6340 2.00000 31 -19.5850 2.00000 32 -19.5790 2.00000 33 -19.5591 2.00000 34 -19.5571 2.00000 35 -19.5424 2.00000 36 -19.5007 2.00000 37 -19.3678 2.00000 38 -19.3555 2.00000 39 -19.3270 2.00000 40 -19.3155 2.00000 41 -19.3094 2.00000 42 -19.3056 2.00000 43 -19.2525 2.00000 44 -19.2520 2.00000 45 -19.2430 2.00000 46 -19.2414 2.00000 47 -19.2043 2.00000 48 -19.1882 2.00000 49 -19.1494 2.00000 50 -19.1483 2.00000 51 -18.9041 2.00000 52 -18.8619 2.00000 53 -18.8406 2.00000 54 -18.8201 2.00000 55 -18.8074 2.00000 56 -18.7948 2.00000 57 -18.7708 2.00000 58 -18.7679 2.00000 59 -18.7386 2.00000 60 -18.7289 2.00000 61 -18.6879 2.00000 62 -18.6731 2.00000 63 -13.4702 2.00000 64 -13.4680 2.00000 65 -13.1354 2.00000 66 -13.1319 2.00000 67 -12.9033 2.00000 68 -12.9011 2.00000 69 -12.7625 2.00000 70 -12.7590 2.00000 71 -11.6317 2.00000 72 -11.6303 2.00000 73 -11.6084 2.00000 74 -11.6078 2.00000 75 -11.5721 2.00000 76 -11.5719 2.00000 77 -11.1726 2.00000 78 -11.1657 2.00000 79 -11.1499 2.00000 80 -11.1425 2.00000 81 -11.1300 2.00000 82 -11.1291 2.00000 83 -11.1208 2.00000 84 -11.1120 2.00000 85 -11.1006 2.00000 86 -11.0945 2.00000 87 -11.0777 2.00000 88 -11.0739 2.00000 89 -11.0517 2.00000 90 -11.0491 2.00000 91 -11.0472 2.00000 92 -11.0454 2.00000 93 -11.0364 2.00000 94 -11.0352 2.00000 95 -9.5803 2.00000 96 -9.4046 2.00000 97 -9.3457 2.00000 98 -9.1833 2.00000 99 -8.9516 2.00000 100 -8.7872 2.00000 101 -8.7856 2.00000 102 -8.5678 2.00000 103 -8.0530 2.00000 104 -7.9744 2.00000 105 -7.8088 2.00000 106 -7.8021 2.00000 107 -7.7220 2.00000 108 -7.7064 2.00000 109 -7.7063 2.00000 110 -7.6662 2.00000 111 -7.6024 2.00000 112 -7.5438 2.00000 113 -7.5030 2.00000 114 -7.4901 2.00000 115 -7.4690 2.00000 116 -7.4689 2.00000 117 -7.4273 2.00000 118 -7.3898 2.00000 119 -7.3643 2.00000 120 -7.3406 2.00000 121 -7.2671 2.00000 122 -7.2319 2.00000 123 -7.1955 2.00000 124 -7.1337 2.00000 125 -7.0668 2.00000 126 -7.0085 2.00000 127 -6.9445 2.00000 128 -6.9113 2.00000 129 -6.8695 2.00000 130 -6.7336 2.00000 131 -6.6687 2.00000 132 -6.6622 2.00000 133 -6.6486 2.00000 134 -6.5867 2.00000 135 -6.5751 2.00000 136 -6.5459 2.00000 137 -6.4168 2.00000 138 -6.3726 2.00000 139 -6.2758 2.00000 140 -6.2520 2.00000 141 -6.2450 2.00000 142 -6.1199 2.00000 143 -6.1171 2.00000 144 -6.1024 2.00000 145 -5.9189 2.00000 146 -5.8755 2.00000 147 -5.6993 2.00000 148 -5.6881 2.00000 149 -5.4577 2.00000 150 -5.3600 2.00000 151 -5.2815 2.00000 152 -5.1992 2.00000 153 -5.0320 2.00000 154 -4.9525 2.00000 155 -4.8800 2.00000 156 -4.7933 2.00000 157 -4.7250 2.00000 158 -4.7179 2.00000 159 -4.7010 2.00000 160 -4.6996 2.00000 161 -4.6486 2.00000 162 -4.5693 2.00000 163 -4.5456 2.00000 164 -4.4363 2.00000 165 -4.3623 2.00000 166 -4.3527 2.00000 167 -4.1580 2.00000 168 -4.1198 2.00000 169 -3.9340 2.00000 170 -3.7907 2.00000 171 -3.7776 2.00000 172 -3.7766 2.00000 173 -3.7149 2.00000 174 -3.6870 2.00000 175 -3.5876 2.00000 176 -3.5706 2.00000 177 -3.4874 2.00000 178 -3.4834 2.00000 179 -3.4292 2.00000 180 -3.4179 2.00000 181 -3.3470 2.00000 182 -3.2985 2.00000 183 -3.2508 2.00000 184 -3.2466 2.00000 185 -3.2185 2.00000 186 -3.1849 2.00000 187 -3.1845 2.00000 188 -3.1595 2.00000 189 -3.1138 2.00000 190 -3.1066 2.00000 191 -3.0638 2.00000 192 -3.0572 2.00000 193 -2.9617 2.00000 194 -2.9246 2.00000 195 -2.8838 2.00000 196 -2.8461 2.00000 197 -2.8145 2.00000 198 -2.7834 2.00000 199 -2.7790 2.00000 200 -2.7703 2.00000 201 -2.7234 2.00000 202 -2.6930 2.00000 203 -2.5558 2.00000 204 -2.5231 2.00000 205 -2.5028 2.00000 206 -2.4864 2.00000 207 -2.4859 2.00000 208 -2.4496 2.00000 209 -2.3967 2.00000 210 -2.3564 2.00000 211 -2.3462 2.00000 212 -2.2900 2.00000 213 -2.2519 2.00000 214 -2.2518 2.00000 215 -2.2428 2.00000 216 -2.2141 2.00000 217 -2.1409 2.00000 218 -2.1405 2.00000 219 -2.0012 2.00000 220 -1.9802 2.00000 221 -1.9328 2.00000 222 -1.8681 2.00000 223 -1.8450 2.00000 224 -1.8336 2.00000 225 -1.8305 2.00000 226 -1.7923 2.00000 227 -1.7308 2.00000 228 -1.6803 2.00000 229 -1.6537 2.00000 230 -1.6280 2.00000 231 -1.5929 2.00000 232 -1.5778 2.00000 233 -1.5676 2.00000 234 -1.4976 2.00000 235 -1.4447 2.00000 236 -1.4382 2.00000 237 -1.3954 2.00000 238 -1.3910 2.00000 239 -1.3696 2.00000 240 -1.3445 2.00000 241 -1.3407 2.00000 242 -1.3248 2.00000 243 -1.3152 2.00000 244 -1.2637 2.00000 245 -1.2535 2.00000 246 -1.2260 2.00000 247 -1.2147 2.00000 248 -1.1925 2.00000 249 -1.1575 2.00000 250 -1.1442 2.00000 251 -1.1031 2.00000 252 -1.0706 2.00000 253 -1.0651 2.00000 254 -1.0486 2.00000 255 -1.0236 2.00000 256 -0.9930 2.00000 257 -0.9806 2.00000 258 -0.9637 2.00000 259 -0.9602 2.00000 260 -0.9312 2.00000 261 -0.9231 2.00000 262 -0.9012 2.00000 263 -0.8856 2.00000 264 -0.8597 2.00000 265 -0.8192 2.00000 266 -0.7948 2.00000 267 -0.7817 2.00000 268 -0.7308 2.00000 269 -0.6900 2.00000 270 -0.6888 2.00000 271 -0.6559 2.00000 272 -0.6379 2.00000 273 -0.6337 2.00000 274 -0.6158 2.00000 275 -0.5764 2.00000 276 -0.5636 2.00000 277 -0.5048 2.00000 278 -0.4433 2.00000 279 -0.3789 2.00000 280 -0.3267 2.00000 281 5.2372 0.00000 282 5.3545 0.00000 283 5.3925 0.00000 284 6.0229 0.00000 285 6.4742 0.00000 286 6.6221 0.00000 287 6.8265 0.00000 288 6.8297 0.00000 289 7.0067 0.00000 290 7.0952 0.00000 291 7.1191 0.00000 292 7.1451 0.00000 293 7.1771 0.00000 294 7.3553 0.00000 295 7.3558 0.00000 296 7.3682 0.00000 297 7.3910 0.00000 298 7.4529 0.00000 299 7.5761 0.00000 300 7.5813 0.00000 301 7.6387 0.00000 302 7.6792 0.00000 303 7.7014 0.00000 304 7.7166 0.00000 305 7.7791 0.00000 306 7.8102 0.00000 307 7.8426 0.00000 308 7.8533 0.00000 309 7.8857 0.00000 310 7.8930 0.00000 311 7.9500 0.00000 312 7.9587 0.00000 313 8.0268 0.00000 314 8.0320 0.00000 315 8.1126 0.00000 316 8.1237 0.00000 317 8.1636 0.00000 318 8.1812 0.00000 319 8.2057 0.00000 320 8.2109 0.00000 321 8.2327 0.00000 322 8.2626 0.00000 323 8.3724 0.00000 324 8.3938 0.00000 325 8.4008 0.00000 326 8.4308 0.00000 327 8.4601 0.00000 328 8.5028 0.00000 329 8.5031 0.00000 330 8.5363 0.00000 331 8.5653 0.00000 332 8.6222 0.00000 333 8.6969 0.00000 334 8.7402 0.00000 335 8.7531 0.00000 336 8.7620 0.00000 337 8.7814 0.00000 338 8.8100 0.00000 339 8.8133 0.00000 340 8.8330 0.00000 341 8.8452 0.00000 342 8.9140 0.00000 343 8.9424 0.00000 344 9.0121 0.00000 345 9.0434 0.00000 346 9.0503 0.00000 347 9.0591 0.00000 348 9.1055 0.00000 349 9.1370 0.00000 350 9.1993 0.00000 351 9.2940 0.00000 352 9.2971 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1100 2.00000 2 -28.1100 2.00000 3 -27.6141 2.00000 4 -27.6140 2.00000 5 -27.5556 2.00000 6 -27.5555 2.00000 7 -27.5490 2.00000 8 -27.5489 2.00000 9 -23.5808 2.00000 10 -23.5709 2.00000 11 -23.5058 2.00000 12 -23.5023 2.00000 13 -23.0395 2.00000 14 -23.0345 2.00000 15 -22.9822 2.00000 16 -22.9777 2.00000 17 -19.9260 2.00000 18 -19.9041 2.00000 19 -19.8495 2.00000 20 -19.8443 2.00000 21 -19.7975 2.00000 22 -19.7959 2.00000 23 -19.7646 2.00000 24 -19.7099 2.00000 25 -19.6835 2.00000 26 -19.6713 2.00000 27 -19.6537 2.00000 28 -19.6429 2.00000 29 -19.6376 2.00000 30 -19.6305 2.00000 31 -19.5836 2.00000 32 -19.5767 2.00000 33 -19.5650 2.00000 34 -19.5574 2.00000 35 -19.5509 2.00000 36 -19.4891 2.00000 37 -19.3694 2.00000 38 -19.3535 2.00000 39 -19.3239 2.00000 40 -19.3149 2.00000 41 -19.3091 2.00000 42 -19.3074 2.00000 43 -19.2585 2.00000 44 -19.2507 2.00000 45 -19.2442 2.00000 46 -19.2208 2.00000 47 -19.1981 2.00000 48 -19.1947 2.00000 49 -19.1645 2.00000 50 -19.1476 2.00000 51 -18.9044 2.00000 52 -18.8615 2.00000 53 -18.8419 2.00000 54 -18.8212 2.00000 55 -18.8085 2.00000 56 -18.7961 2.00000 57 -18.7727 2.00000 58 -18.7693 2.00000 59 -18.7374 2.00000 60 -18.7285 2.00000 61 -18.6870 2.00000 62 -18.6731 2.00000 63 -13.4746 2.00000 64 -13.4745 2.00000 65 -13.1262 2.00000 66 -13.1228 2.00000 67 -12.9053 2.00000 68 -12.9018 2.00000 69 -12.7627 2.00000 70 -12.7584 2.00000 71 -11.6315 2.00000 72 -11.6312 2.00000 73 -11.6093 2.00000 74 -11.6075 2.00000 75 -11.5734 2.00000 76 -11.5728 2.00000 77 -11.1739 2.00000 78 -11.1664 2.00000 79 -11.1500 2.00000 80 -11.1435 2.00000 81 -11.1296 2.00000 82 -11.1286 2.00000 83 -11.1218 2.00000 84 -11.1119 2.00000 85 -11.0999 2.00000 86 -11.0949 2.00000 87 -11.0776 2.00000 88 -11.0746 2.00000 89 -11.0500 2.00000 90 -11.0495 2.00000 91 -11.0481 2.00000 92 -11.0459 2.00000 93 -11.0368 2.00000 94 -11.0354 2.00000 95 -9.5602 2.00000 96 -9.3679 2.00000 97 -9.3218 2.00000 98 -9.1433 2.00000 99 -9.0073 2.00000 100 -8.8077 2.00000 101 -8.8002 2.00000 102 -8.6565 2.00000 103 -8.0266 2.00000 104 -7.9819 2.00000 105 -7.8245 2.00000 106 -7.7609 2.00000 107 -7.7516 2.00000 108 -7.7471 2.00000 109 -7.7001 2.00000 110 -7.6844 2.00000 111 -7.5719 2.00000 112 -7.5445 2.00000 113 -7.5287 2.00000 114 -7.5217 2.00000 115 -7.4643 2.00000 116 -7.4491 2.00000 117 -7.4306 2.00000 118 -7.3862 2.00000 119 -7.3501 2.00000 120 -7.3079 2.00000 121 -7.2937 2.00000 122 -7.2571 2.00000 123 -7.1366 2.00000 124 -7.1297 2.00000 125 -7.0533 2.00000 126 -6.9672 2.00000 127 -6.9590 2.00000 128 -6.9482 2.00000 129 -6.7790 2.00000 130 -6.7470 2.00000 131 -6.6812 2.00000 132 -6.6545 2.00000 133 -6.6445 2.00000 134 -6.6031 2.00000 135 -6.5945 2.00000 136 -6.5062 2.00000 137 -6.4505 2.00000 138 -6.3320 2.00000 139 -6.2739 2.00000 140 -6.2596 2.00000 141 -6.2392 2.00000 142 -6.1639 2.00000 143 -6.1442 2.00000 144 -6.0762 2.00000 145 -5.9065 2.00000 146 -5.8895 2.00000 147 -5.7242 2.00000 148 -5.6677 2.00000 149 -5.4382 2.00000 150 -5.3726 2.00000 151 -5.2010 2.00000 152 -5.1939 2.00000 153 -5.0518 2.00000 154 -4.9675 2.00000 155 -4.9365 2.00000 156 -4.7996 2.00000 157 -4.7771 2.00000 158 -4.7717 2.00000 159 -4.6746 2.00000 160 -4.6570 2.00000 161 -4.6118 2.00000 162 -4.5867 2.00000 163 -4.5257 2.00000 164 -4.4344 2.00000 165 -4.3262 2.00000 166 -4.2844 2.00000 167 -4.2294 2.00000 168 -4.1976 2.00000 169 -3.8870 2.00000 170 -3.8689 2.00000 171 -3.8140 2.00000 172 -3.7703 2.00000 173 -3.6775 2.00000 174 -3.6710 2.00000 175 -3.6034 2.00000 176 -3.5541 2.00000 177 -3.4145 2.00000 178 -3.3732 2.00000 179 -3.3391 2.00000 180 -3.3248 2.00000 181 -3.2868 2.00000 182 -3.2750 2.00000 183 -3.2585 2.00000 184 -3.2313 2.00000 185 -3.2109 2.00000 186 -3.1939 2.00000 187 -3.1749 2.00000 188 -3.1696 2.00000 189 -3.1545 2.00000 190 -3.1424 2.00000 191 -3.0639 2.00000 192 -3.0573 2.00000 193 -3.0219 2.00000 194 -3.0146 2.00000 195 -2.8878 2.00000 196 -2.8570 2.00000 197 -2.8492 2.00000 198 -2.8375 2.00000 199 -2.8213 2.00000 200 -2.7658 2.00000 201 -2.7238 2.00000 202 -2.6849 2.00000 203 -2.5719 2.00000 204 -2.5693 2.00000 205 -2.5674 2.00000 206 -2.5554 2.00000 207 -2.4855 2.00000 208 -2.4853 2.00000 209 -2.3668 2.00000 210 -2.3400 2.00000 211 -2.2828 2.00000 212 -2.2768 2.00000 213 -2.2753 2.00000 214 -2.2432 2.00000 215 -2.2236 2.00000 216 -2.2156 2.00000 217 -2.1807 2.00000 218 -2.0937 2.00000 219 -1.9924 2.00000 220 -1.9517 2.00000 221 -1.8699 2.00000 222 -1.8692 2.00000 223 -1.8216 2.00000 224 -1.7997 2.00000 225 -1.7984 2.00000 226 -1.7543 2.00000 227 -1.7541 2.00000 228 -1.6897 2.00000 229 -1.6349 2.00000 230 -1.6165 2.00000 231 -1.5887 2.00000 232 -1.5745 2.00000 233 -1.5614 2.00000 234 -1.5317 2.00000 235 -1.4592 2.00000 236 -1.4587 2.00000 237 -1.4256 2.00000 238 -1.3733 2.00000 239 -1.3694 2.00000 240 -1.3334 2.00000 241 -1.3218 2.00000 242 -1.3082 2.00000 243 -1.2773 2.00000 244 -1.2757 2.00000 245 -1.2700 2.00000 246 -1.2300 2.00000 247 -1.2286 2.00000 248 -1.2009 2.00000 249 -1.1484 2.00000 250 -1.1263 2.00000 251 -1.1013 2.00000 252 -1.0733 2.00000 253 -1.0627 2.00000 254 -1.0620 2.00000 255 -1.0433 2.00000 256 -1.0100 2.00000 257 -0.9955 2.00000 258 -0.9807 2.00000 259 -0.9791 2.00000 260 -0.9721 2.00000 261 -0.9014 2.00000 262 -0.8954 2.00000 263 -0.8947 2.00000 264 -0.8928 2.00000 265 -0.8333 2.00000 266 -0.8286 2.00000 267 -0.7862 2.00000 268 -0.7360 2.00000 269 -0.7273 2.00000 270 -0.6667 2.00000 271 -0.6663 2.00000 272 -0.6425 2.00000 273 -0.6224 2.00000 274 -0.6124 2.00000 275 -0.5796 2.00000 276 -0.5552 2.00000 277 -0.4733 2.00000 278 -0.4643 2.00000 279 -0.3747 2.00000 280 -0.3297 2.00000 281 5.1959 0.00000 282 5.4509 0.00000 283 6.1972 0.00000 284 6.2277 0.00000 285 6.3119 0.00000 286 6.3343 0.00000 287 6.6786 0.00000 288 6.6960 0.00000 289 6.8117 0.00000 290 6.8267 0.00000 291 7.0313 0.00000 292 7.0843 0.00000 293 7.1604 0.00000 294 7.1866 0.00000 295 7.1928 0.00000 296 7.2809 0.00000 297 7.2938 0.00000 298 7.3947 0.00000 299 7.5216 0.00000 300 7.6025 0.00000 301 7.6268 0.00000 302 7.6492 0.00000 303 7.6783 0.00000 304 7.7316 0.00000 305 7.7725 0.00000 306 7.8728 0.00000 307 7.8921 0.00000 308 7.9266 0.00000 309 7.9319 0.00000 310 7.9838 0.00000 311 7.9998 0.00000 312 8.0580 0.00000 313 8.0584 0.00000 314 8.0890 0.00000 315 8.1066 0.00000 316 8.1094 0.00000 317 8.1855 0.00000 318 8.1886 0.00000 319 8.2416 0.00000 320 8.2607 0.00000 321 8.2671 0.00000 322 8.2934 0.00000 323 8.3175 0.00000 324 8.3560 0.00000 325 8.4615 0.00000 326 8.4811 0.00000 327 8.5368 0.00000 328 8.5551 0.00000 329 8.5672 0.00000 330 8.6001 0.00000 331 8.6371 0.00000 332 8.6920 0.00000 333 8.7141 0.00000 334 8.7390 0.00000 335 8.7460 0.00000 336 8.7493 0.00000 337 8.8364 0.00000 338 8.8820 0.00000 339 8.9206 0.00000 340 8.9439 0.00000 341 8.9842 0.00000 342 8.9949 0.00000 343 9.0022 0.00000 344 9.0185 0.00000 345 9.0224 0.00000 346 9.1173 0.00000 347 9.1342 0.00000 348 9.1562 0.00000 349 9.1702 0.00000 350 9.1873 0.00000 351 9.2124 0.00000 352 9.2672 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1100 2.00000 2 -28.1100 2.00000 3 -27.6140 2.00000 4 -27.6140 2.00000 5 -27.5556 2.00000 6 -27.5556 2.00000 7 -27.5490 2.00000 8 -27.5490 2.00000 9 -23.5801 2.00000 10 -23.5717 2.00000 11 -23.5067 2.00000 12 -23.5014 2.00000 13 -23.0401 2.00000 14 -23.0339 2.00000 15 -22.9816 2.00000 16 -22.9784 2.00000 17 -19.9210 2.00000 18 -19.9103 2.00000 19 -19.8473 2.00000 20 -19.8439 2.00000 21 -19.7987 2.00000 22 -19.7985 2.00000 23 -19.7593 2.00000 24 -19.7205 2.00000 25 -19.6783 2.00000 26 -19.6675 2.00000 27 -19.6516 2.00000 28 -19.6430 2.00000 29 -19.6361 2.00000 30 -19.6345 2.00000 31 -19.5919 2.00000 32 -19.5755 2.00000 33 -19.5600 2.00000 34 -19.5575 2.00000 35 -19.5519 2.00000 36 -19.4889 2.00000 37 -19.3682 2.00000 38 -19.3541 2.00000 39 -19.3246 2.00000 40 -19.3119 2.00000 41 -19.3119 2.00000 42 -19.3068 2.00000 43 -19.2542 2.00000 44 -19.2505 2.00000 45 -19.2488 2.00000 46 -19.2252 2.00000 47 -19.2005 2.00000 48 -19.1884 2.00000 49 -19.1609 2.00000 50 -19.1515 2.00000 51 -18.9050 2.00000 52 -18.8614 2.00000 53 -18.8420 2.00000 54 -18.8216 2.00000 55 -18.8087 2.00000 56 -18.7955 2.00000 57 -18.7718 2.00000 58 -18.7697 2.00000 59 -18.7379 2.00000 60 -18.7286 2.00000 61 -18.6873 2.00000 62 -18.6731 2.00000 63 -13.4752 2.00000 64 -13.4739 2.00000 65 -13.1261 2.00000 66 -13.1226 2.00000 67 -12.9038 2.00000 68 -12.9034 2.00000 69 -12.7605 2.00000 70 -12.7603 2.00000 71 -11.6318 2.00000 72 -11.6313 2.00000 73 -11.6088 2.00000 74 -11.6080 2.00000 75 -11.5731 2.00000 76 -11.5730 2.00000 77 -11.1708 2.00000 78 -11.1706 2.00000 79 -11.1475 2.00000 80 -11.1471 2.00000 81 -11.1259 2.00000 82 -11.1251 2.00000 83 -11.1213 2.00000 84 -11.1200 2.00000 85 -11.0960 2.00000 86 -11.0959 2.00000 87 -11.0765 2.00000 88 -11.0762 2.00000 89 -11.0493 2.00000 90 -11.0491 2.00000 91 -11.0479 2.00000 92 -11.0478 2.00000 93 -11.0360 2.00000 94 -11.0358 2.00000 95 -9.5596 2.00000 96 -9.3685 2.00000 97 -9.3225 2.00000 98 -9.1442 2.00000 99 -8.9982 2.00000 100 -8.8179 2.00000 101 -8.8013 2.00000 102 -8.6532 2.00000 103 -8.0082 2.00000 104 -7.9962 2.00000 105 -7.8195 2.00000 106 -7.7782 2.00000 107 -7.7560 2.00000 108 -7.7256 2.00000 109 -7.6899 2.00000 110 -7.6424 2.00000 111 -7.6338 2.00000 112 -7.5799 2.00000 113 -7.5300 2.00000 114 -7.5175 2.00000 115 -7.4607 2.00000 116 -7.4225 2.00000 117 -7.4193 2.00000 118 -7.3969 2.00000 119 -7.3491 2.00000 120 -7.3263 2.00000 121 -7.2770 2.00000 122 -7.2468 2.00000 123 -7.1432 2.00000 124 -7.1240 2.00000 125 -7.0752 2.00000 126 -6.9509 2.00000 127 -6.9416 2.00000 128 -6.9307 2.00000 129 -6.8225 2.00000 130 -6.7495 2.00000 131 -6.7060 2.00000 132 -6.6680 2.00000 133 -6.6380 2.00000 134 -6.5846 2.00000 135 -6.5802 2.00000 136 -6.5151 2.00000 137 -6.4308 2.00000 138 -6.3048 2.00000 139 -6.2989 2.00000 140 -6.2550 2.00000 141 -6.2444 2.00000 142 -6.1602 2.00000 143 -6.1558 2.00000 144 -6.0759 2.00000 145 -5.9072 2.00000 146 -5.8892 2.00000 147 -5.7050 2.00000 148 -5.6881 2.00000 149 -5.4083 2.00000 150 -5.3826 2.00000 151 -5.2260 2.00000 152 -5.1996 2.00000 153 -5.0251 2.00000 154 -5.0150 2.00000 155 -4.8663 2.00000 156 -4.8286 2.00000 157 -4.7671 2.00000 158 -4.7231 2.00000 159 -4.7213 2.00000 160 -4.6744 2.00000 161 -4.6088 2.00000 162 -4.5825 2.00000 163 -4.4948 2.00000 164 -4.4807 2.00000 165 -4.3257 2.00000 166 -4.2901 2.00000 167 -4.2379 2.00000 168 -4.1907 2.00000 169 -3.8965 2.00000 170 -3.8657 2.00000 171 -3.8179 2.00000 172 -3.7619 2.00000 173 -3.6749 2.00000 174 -3.6703 2.00000 175 -3.5955 2.00000 176 -3.5455 2.00000 177 -3.4032 2.00000 178 -3.3989 2.00000 179 -3.3340 2.00000 180 -3.3308 2.00000 181 -3.3058 2.00000 182 -3.2788 2.00000 183 -3.2571 2.00000 184 -3.2330 2.00000 185 -3.2297 2.00000 186 -3.1825 2.00000 187 -3.1703 2.00000 188 -3.1508 2.00000 189 -3.1274 2.00000 190 -3.1262 2.00000 191 -3.0839 2.00000 192 -3.0361 2.00000 193 -3.0302 2.00000 194 -3.0152 2.00000 195 -2.8878 2.00000 196 -2.8471 2.00000 197 -2.8287 2.00000 198 -2.8273 2.00000 199 -2.7990 2.00000 200 -2.7881 2.00000 201 -2.7304 2.00000 202 -2.7254 2.00000 203 -2.5791 2.00000 204 -2.5757 2.00000 205 -2.5637 2.00000 206 -2.5568 2.00000 207 -2.4857 2.00000 208 -2.4831 2.00000 209 -2.3418 2.00000 210 -2.3106 2.00000 211 -2.3030 2.00000 212 -2.2956 2.00000 213 -2.2642 2.00000 214 -2.2355 2.00000 215 -2.2318 2.00000 216 -2.2307 2.00000 217 -2.1765 2.00000 218 -2.1114 2.00000 219 -2.0005 2.00000 220 -1.9511 2.00000 221 -1.8767 2.00000 222 -1.8516 2.00000 223 -1.8377 2.00000 224 -1.8118 2.00000 225 -1.7904 2.00000 226 -1.7558 2.00000 227 -1.7411 2.00000 228 -1.7085 2.00000 229 -1.6356 2.00000 230 -1.6285 2.00000 231 -1.5860 2.00000 232 -1.5729 2.00000 233 -1.5326 2.00000 234 -1.5217 2.00000 235 -1.4707 2.00000 236 -1.4477 2.00000 237 -1.4241 2.00000 238 -1.3806 2.00000 239 -1.3575 2.00000 240 -1.3454 2.00000 241 -1.3377 2.00000 242 -1.2936 2.00000 243 -1.2745 2.00000 244 -1.2699 2.00000 245 -1.2689 2.00000 246 -1.2404 2.00000 247 -1.2177 2.00000 248 -1.1895 2.00000 249 -1.1868 2.00000 250 -1.1124 2.00000 251 -1.1045 2.00000 252 -1.0981 2.00000 253 -1.0532 2.00000 254 -1.0485 2.00000 255 -1.0446 2.00000 256 -1.0221 2.00000 257 -1.0048 2.00000 258 -0.9668 2.00000 259 -0.9639 2.00000 260 -0.9494 2.00000 261 -0.9194 2.00000 262 -0.9117 2.00000 263 -0.8973 2.00000 264 -0.8898 2.00000 265 -0.8137 2.00000 266 -0.8110 2.00000 267 -0.7860 2.00000 268 -0.7311 2.00000 269 -0.7224 2.00000 270 -0.6690 2.00000 271 -0.6656 2.00000 272 -0.6444 2.00000 273 -0.6352 2.00000 274 -0.6220 2.00000 275 -0.5734 2.00000 276 -0.5670 2.00000 277 -0.5217 2.00000 278 -0.3934 2.00000 279 -0.3795 2.00000 280 -0.3568 2.00000 281 5.3890 0.00000 282 5.6484 0.00000 283 5.7524 0.00000 284 5.8858 0.00000 285 6.4175 0.00000 286 6.4500 0.00000 287 6.5843 0.00000 288 6.6426 0.00000 289 6.8570 0.00000 290 6.9083 0.00000 291 7.0522 0.00000 292 7.1283 0.00000 293 7.1871 0.00000 294 7.2119 0.00000 295 7.2442 0.00000 296 7.3704 0.00000 297 7.4116 0.00000 298 7.4675 0.00000 299 7.4991 0.00000 300 7.5761 0.00000 301 7.5955 0.00000 302 7.6544 0.00000 303 7.7031 0.00000 304 7.7637 0.00000 305 7.8339 0.00000 306 7.8476 0.00000 307 7.8653 0.00000 308 7.8788 0.00000 309 7.9351 0.00000 310 7.9403 0.00000 311 7.9648 0.00000 312 7.9699 0.00000 313 8.0551 0.00000 314 8.0700 0.00000 315 8.1058 0.00000 316 8.1089 0.00000 317 8.1331 0.00000 318 8.1462 0.00000 319 8.2437 0.00000 320 8.2706 0.00000 321 8.3367 0.00000 322 8.3530 0.00000 323 8.3780 0.00000 324 8.3795 0.00000 325 8.4012 0.00000 326 8.4632 0.00000 327 8.5019 0.00000 328 8.5255 0.00000 329 8.5803 0.00000 330 8.5881 0.00000 331 8.6089 0.00000 332 8.6259 0.00000 333 8.6736 0.00000 334 8.7252 0.00000 335 8.7329 0.00000 336 8.7606 0.00000 337 8.8274 0.00000 338 8.8486 0.00000 339 8.9211 0.00000 340 8.9378 0.00000 341 8.9590 0.00000 342 8.9999 0.00000 343 9.0117 0.00000 344 9.0275 0.00000 345 9.0730 0.00000 346 9.1032 0.00000 347 9.1245 0.00000 348 9.1282 0.00000 349 9.2192 0.00000 350 9.2207 0.00000 351 9.2290 0.00000 352 9.2832 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1100 2.00000 2 -28.1100 2.00000 3 -27.6141 2.00000 4 -27.6140 2.00000 5 -27.5556 2.00000 6 -27.5555 2.00000 7 -27.5490 2.00000 8 -27.5489 2.00000 9 -23.5793 2.00000 10 -23.5725 2.00000 11 -23.5076 2.00000 12 -23.5007 2.00000 13 -23.0407 2.00000 14 -23.0333 2.00000 15 -22.9811 2.00000 16 -22.9790 2.00000 17 -19.9276 2.00000 18 -19.9014 2.00000 19 -19.8479 2.00000 20 -19.8437 2.00000 21 -19.8038 2.00000 22 -19.7955 2.00000 23 -19.7545 2.00000 24 -19.7287 2.00000 25 -19.6763 2.00000 26 -19.6583 2.00000 27 -19.6522 2.00000 28 -19.6520 2.00000 29 -19.6364 2.00000 30 -19.6354 2.00000 31 -19.5890 2.00000 32 -19.5745 2.00000 33 -19.5582 2.00000 34 -19.5574 2.00000 35 -19.5558 2.00000 36 -19.4886 2.00000 37 -19.3658 2.00000 38 -19.3549 2.00000 39 -19.3264 2.00000 40 -19.3154 2.00000 41 -19.3079 2.00000 42 -19.3059 2.00000 43 -19.2539 2.00000 44 -19.2507 2.00000 45 -19.2457 2.00000 46 -19.2325 2.00000 47 -19.2017 2.00000 48 -19.1816 2.00000 49 -19.1589 2.00000 50 -19.1555 2.00000 51 -18.9044 2.00000 52 -18.8624 2.00000 53 -18.8421 2.00000 54 -18.8221 2.00000 55 -18.8088 2.00000 56 -18.7948 2.00000 57 -18.7711 2.00000 58 -18.7699 2.00000 59 -18.7382 2.00000 60 -18.7285 2.00000 61 -18.6876 2.00000 62 -18.6730 2.00000 63 -13.4759 2.00000 64 -13.4733 2.00000 65 -13.1261 2.00000 66 -13.1225 2.00000 67 -12.9048 2.00000 68 -12.9023 2.00000 69 -12.7627 2.00000 70 -12.7581 2.00000 71 -11.6321 2.00000 72 -11.6313 2.00000 73 -11.6101 2.00000 74 -11.6067 2.00000 75 -11.5732 2.00000 76 -11.5729 2.00000 77 -11.1736 2.00000 78 -11.1666 2.00000 79 -11.1505 2.00000 80 -11.1430 2.00000 81 -11.1295 2.00000 82 -11.1290 2.00000 83 -11.1211 2.00000 84 -11.1133 2.00000 85 -11.1008 2.00000 86 -11.0945 2.00000 87 -11.0778 2.00000 88 -11.0741 2.00000 89 -11.0505 2.00000 90 -11.0504 2.00000 91 -11.0477 2.00000 92 -11.0455 2.00000 93 -11.0366 2.00000 94 -11.0351 2.00000 95 -9.5557 2.00000 96 -9.3728 2.00000 97 -9.3223 2.00000 98 -9.1456 2.00000 99 -8.9915 2.00000 100 -8.8195 2.00000 101 -8.8099 2.00000 102 -8.6485 2.00000 103 -8.0211 2.00000 104 -7.9622 2.00000 105 -7.8206 2.00000 106 -7.8097 2.00000 107 -7.7536 2.00000 108 -7.7164 2.00000 109 -7.6897 2.00000 110 -7.6746 2.00000 111 -7.5904 2.00000 112 -7.5582 2.00000 113 -7.5495 2.00000 114 -7.4967 2.00000 115 -7.4675 2.00000 116 -7.4382 2.00000 117 -7.4285 2.00000 118 -7.4059 2.00000 119 -7.3595 2.00000 120 -7.3189 2.00000 121 -7.2900 2.00000 122 -7.2151 2.00000 123 -7.1648 2.00000 124 -7.1298 2.00000 125 -7.0474 2.00000 126 -6.9448 2.00000 127 -6.9409 2.00000 128 -6.9305 2.00000 129 -6.8386 2.00000 130 -6.7554 2.00000 131 -6.7025 2.00000 132 -6.6721 2.00000 133 -6.6567 2.00000 134 -6.5942 2.00000 135 -6.5581 2.00000 136 -6.5088 2.00000 137 -6.4211 2.00000 138 -6.3080 2.00000 139 -6.2910 2.00000 140 -6.2565 2.00000 141 -6.2437 2.00000 142 -6.1856 2.00000 143 -6.1364 2.00000 144 -6.0744 2.00000 145 -5.9243 2.00000 146 -5.8658 2.00000 147 -5.7151 2.00000 148 -5.6926 2.00000 149 -5.4210 2.00000 150 -5.3309 2.00000 151 -5.2596 2.00000 152 -5.1954 2.00000 153 -5.0529 2.00000 154 -5.0013 2.00000 155 -4.9031 2.00000 156 -4.7826 2.00000 157 -4.7394 2.00000 158 -4.7231 2.00000 159 -4.7106 2.00000 160 -4.6901 2.00000 161 -4.6144 2.00000 162 -4.5777 2.00000 163 -4.5450 2.00000 164 -4.4604 2.00000 165 -4.3177 2.00000 166 -4.2997 2.00000 167 -4.2390 2.00000 168 -4.1931 2.00000 169 -3.8995 2.00000 170 -3.8604 2.00000 171 -3.8250 2.00000 172 -3.7580 2.00000 173 -3.6844 2.00000 174 -3.6720 2.00000 175 -3.5496 2.00000 176 -3.5407 2.00000 177 -3.4249 2.00000 178 -3.4023 2.00000 179 -3.3363 2.00000 180 -3.3109 2.00000 181 -3.3030 2.00000 182 -3.2920 2.00000 183 -3.2733 2.00000 184 -3.2337 2.00000 185 -3.2142 2.00000 186 -3.1807 2.00000 187 -3.1527 2.00000 188 -3.1396 2.00000 189 -3.1272 2.00000 190 -3.1216 2.00000 191 -3.0787 2.00000 192 -3.0688 2.00000 193 -3.0569 2.00000 194 -3.0114 2.00000 195 -2.8873 2.00000 196 -2.8802 2.00000 197 -2.8293 2.00000 198 -2.7879 2.00000 199 -2.7838 2.00000 200 -2.7706 2.00000 201 -2.7324 2.00000 202 -2.7271 2.00000 203 -2.5930 2.00000 204 -2.5780 2.00000 205 -2.5615 2.00000 206 -2.5520 2.00000 207 -2.4754 2.00000 208 -2.4745 2.00000 209 -2.3865 2.00000 210 -2.3045 2.00000 211 -2.3031 2.00000 212 -2.2717 2.00000 213 -2.2603 2.00000 214 -2.2514 2.00000 215 -2.2435 2.00000 216 -2.2118 2.00000 217 -2.1590 2.00000 218 -2.1279 2.00000 219 -2.0088 2.00000 220 -1.9499 2.00000 221 -1.8804 2.00000 222 -1.8507 2.00000 223 -1.8422 2.00000 224 -1.8331 2.00000 225 -1.7837 2.00000 226 -1.7552 2.00000 227 -1.7337 2.00000 228 -1.7269 2.00000 229 -1.6315 2.00000 230 -1.6064 2.00000 231 -1.5871 2.00000 232 -1.5849 2.00000 233 -1.5389 2.00000 234 -1.5020 2.00000 235 -1.4538 2.00000 236 -1.4314 2.00000 237 -1.4272 2.00000 238 -1.3876 2.00000 239 -1.3861 2.00000 240 -1.3391 2.00000 241 -1.3283 2.00000 242 -1.3262 2.00000 243 -1.3199 2.00000 244 -1.2926 2.00000 245 -1.2494 2.00000 246 -1.2456 2.00000 247 -1.2193 2.00000 248 -1.1681 2.00000 249 -1.1578 2.00000 250 -1.1299 2.00000 251 -1.0888 2.00000 252 -1.0698 2.00000 253 -1.0697 2.00000 254 -1.0552 2.00000 255 -1.0173 2.00000 256 -0.9938 2.00000 257 -0.9893 2.00000 258 -0.9734 2.00000 259 -0.9670 2.00000 260 -0.9491 2.00000 261 -0.9444 2.00000 262 -0.9242 2.00000 263 -0.9047 2.00000 264 -0.8957 2.00000 265 -0.8200 2.00000 266 -0.7903 2.00000 267 -0.7834 2.00000 268 -0.7292 2.00000 269 -0.7090 2.00000 270 -0.6892 2.00000 271 -0.6648 2.00000 272 -0.6449 2.00000 273 -0.6396 2.00000 274 -0.6205 2.00000 275 -0.5810 2.00000 276 -0.5596 2.00000 277 -0.5143 2.00000 278 -0.4430 2.00000 279 -0.3687 2.00000 280 -0.3279 2.00000 281 5.4930 0.00000 282 5.6827 0.00000 283 5.8911 0.00000 284 5.8941 0.00000 285 6.1260 0.00000 286 6.1939 0.00000 287 6.3938 0.00000 288 6.7712 0.00000 289 6.9431 0.00000 290 6.9577 0.00000 291 7.1527 0.00000 292 7.1844 0.00000 293 7.2042 0.00000 294 7.2076 0.00000 295 7.3275 0.00000 296 7.3478 0.00000 297 7.4152 0.00000 298 7.4482 0.00000 299 7.5817 0.00000 300 7.5902 0.00000 301 7.6467 0.00000 302 7.6636 0.00000 303 7.7117 0.00000 304 7.7481 0.00000 305 7.7808 0.00000 306 7.8174 0.00000 307 7.8723 0.00000 308 7.8820 0.00000 309 7.9073 0.00000 310 7.9379 0.00000 311 7.9707 0.00000 312 8.0089 0.00000 313 8.0209 0.00000 314 8.0912 0.00000 315 8.1071 0.00000 316 8.1275 0.00000 317 8.1362 0.00000 318 8.1766 0.00000 319 8.1998 0.00000 320 8.2607 0.00000 321 8.2749 0.00000 322 8.3002 0.00000 323 8.3167 0.00000 324 8.3951 0.00000 325 8.4098 0.00000 326 8.4217 0.00000 327 8.5011 0.00000 328 8.5287 0.00000 329 8.5563 0.00000 330 8.6583 0.00000 331 8.6728 0.00000 332 8.6781 0.00000 333 8.7057 0.00000 334 8.7342 0.00000 335 8.7392 0.00000 336 8.8128 0.00000 337 8.8244 0.00000 338 8.8482 0.00000 339 8.8753 0.00000 340 8.9466 0.00000 341 8.9477 0.00000 342 8.9735 0.00000 343 8.9851 0.00000 344 9.0477 0.00000 345 9.0544 0.00000 346 9.0845 0.00000 347 9.1248 0.00000 348 9.1822 0.00000 349 9.2208 0.00000 350 9.2246 0.00000 351 9.2446 0.00000 352 9.2514 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.124 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.124 -2.142 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.759 0.000 -0.000 -16.512 0.000 -0.000 -0.001 -0.002 0.000 -16.760 0.001 0.000 -16.513 0.001 -0.002 -0.002 -0.000 0.001 -16.761 -0.000 0.001 -16.514 -0.000 -0.000 -16.512 0.000 -0.000 -16.261 0.000 -0.000 -0.001 -0.001 0.000 -16.513 0.001 0.000 -16.262 0.001 -0.001 -0.002 -0.000 0.001 -16.514 -0.000 0.001 -16.264 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.020 -0.030 0.000 0.020 0.030 0.000 0.000 -0.000 -0.001 0.001 -0.007 0.217 0.000 0.093 0.034 0.000 -0.080 -0.018 0.000 0.000 0.003 0.000 -0.001 0.000 0.000 3.329 0.000 0.000 -1.302 0.000 0.000 0.032 0.015 0.000 0.000 0.000 -0.020 0.093 0.000 3.316 0.029 0.000 -1.306 -0.018 0.000 0.000 0.035 -0.016 -0.010 -0.030 0.034 0.000 0.029 3.173 0.000 -0.018 -1.175 0.000 0.000 -0.023 -0.013 -0.000 0.000 0.000 -1.302 0.000 0.000 1.287 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 0.020 -0.080 0.000 -1.306 -0.018 0.000 1.305 0.008 0.000 0.000 -0.029 0.016 0.010 0.030 -0.018 0.000 -0.018 -1.175 0.000 0.008 1.186 0.000 0.000 0.019 0.012 0.003 0.000 0.000 0.032 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 -0.000 0.003 0.000 0.035 -0.023 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.016 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.001 0.000 -0.010 -0.000 0.000 0.010 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985334 Edisp (eV): -12.58344 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.30464 1156.30464 1156.30464 Ewald -5222.87127 -8179.08402 -7473.25732 0.00000 0.00000 433.53717 Hartree 5995.92595 3907.65372 4287.11293 -0.00001 -0.00003 294.77474 E(xc) -2509.82864 -2513.73514 -2512.01089 0.00014 0.00002 1.20584 Local -9057.80086 -4192.62960 -5136.75174 0.00177 0.00005 -702.05650 n-local -688.30132 -695.94275 -691.27014 -0.01490 0.00065 -0.95496 augment 157.50815 168.62101 158.22016 -0.00133 0.00009 -1.08449 Kinetic 10183.01022 10363.24803 10225.09719 0.06210 -0.00040 -25.67046 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87175 -14.45741 -13.71028 -0.00000 0.00000 0.39621 ------------------------------------------------------------------------------------- Total 0.07513 -0.02152 -0.26546 0.00000 0.00000 0.14756 in kB 0.08060 -0.02309 -0.28481 0.00000 0.00000 0.15832 external pressure = -0.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.32 direct lattice vectors reciprocal lattice vectors 19.674557662 0.000000000 -0.081388612 0.050845923 -0.062309203 0.004559013 9.837278831 8.024496813 -0.040694306 0.000000000 0.124618406 0.000000000 -0.848410209 0.000000000 9.462180081 0.000437349 0.000000000 0.105723104 length of vectors 19.674726003 12.695127409 9.500139566 0.080551408 0.124618406 0.105724009 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.124E-05 0.550E+02 0.130E+03 0.869E-11 -.555E+02 0.712E+00 0.000E+00 0.554E+00 0.695E-02 -.182E-06 -.234E-02 0.130E+03 -.124E-05 -.550E+02 -.130E+03 -.174E-10 0.555E+02 -.712E+00 0.000E+00 -.554E+00 -.695E-02 0.182E-06 0.234E-02 -.134E+03 -.188E-05 0.514E+02 0.133E+03 -.969E-11 -.519E+02 0.111E+01 0.000E+00 0.511E+00 -.384E-02 -.355E-07 -.458E-02 0.134E+03 0.188E-05 -.514E+02 -.133E+03 0.807E-11 0.519E+02 -.111E+01 0.000E+00 -.511E+00 0.384E-02 0.356E-07 0.458E-02 -.331E+02 -.762E+02 -.645E+02 0.326E+02 0.756E+02 0.652E+02 0.427E+00 0.597E+00 -.581E+00 0.365E-02 -.274E-02 0.130E-02 0.331E+02 -.762E+02 0.645E+02 -.326E+02 0.756E+02 -.652E+02 -.427E+00 0.597E+00 0.581E+00 -.365E-02 -.274E-02 -.130E-02 0.331E+02 0.762E+02 0.645E+02 -.326E+02 -.756E+02 -.652E+02 -.427E+00 -.597E+00 0.581E+00 -.365E-02 0.274E-02 -.130E-02 -.331E+02 0.762E+02 -.645E+02 0.326E+02 -.756E+02 0.652E+02 0.427E+00 -.597E+00 -.581E+00 0.365E-02 0.274E-02 0.130E-02 -.765E-12 0.180E-13 -.201E-11 0.279E-11 0.782E-11 -.291E-11 -.164E-27 0.000E+00 -.505E-28 -.112E-11 0.179E-12 -.925E-12 -.471E-13 0.175E-12 0.216E-13 0.101E-11 -.123E-11 -.290E-12 -.303E-26 0.000E+00 -.808E-27 -.178E-11 0.480E-13 0.708E-13 -.208E-13 -.988E-13 -.117E-13 -.495E-12 -.534E-12 -.733E-12 0.309E-27 0.000E+00 0.000E+00 0.439E-12 -.108E-11 -.850E-12 -.431E-12 -.277E-12 0.189E-11 -.165E-11 -.226E-11 0.607E-11 -.196E-27 0.000E+00 0.101E-27 -.290E-12 0.157E-12 -.793E-12 -.160E+01 0.507E+01 0.763E+01 0.155E+01 -.499E+01 -.839E+01 0.409E-01 -.646E-01 0.743E+00 0.101E-02 -.163E-02 -.430E-03 0.160E+01 0.507E+01 -.763E+01 -.155E+01 -.499E+01 0.839E+01 -.409E-01 -.646E-01 -.743E+00 -.101E-02 -.163E-02 0.430E-03 0.160E+01 -.507E+01 -.763E+01 -.155E+01 0.499E+01 0.839E+01 -.409E-01 0.646E-01 -.743E+00 -.101E-02 0.163E-02 0.430E-03 -.160E+01 -.507E+01 0.763E+01 0.155E+01 0.499E+01 -.839E+01 0.409E-01 0.646E-01 0.743E+00 0.101E-02 0.163E-02 -.430E-03 -.641E+02 -.523E+01 -.142E+01 0.632E+02 0.379E+01 0.273E+01 0.851E+00 0.146E+01 -.133E+01 0.296E-02 -.370E-02 -.332E-02 0.641E+02 -.523E+01 0.142E+01 -.632E+02 0.379E+01 -.273E+01 -.851E+00 0.146E+01 0.133E+01 -.296E-02 -.370E-02 0.332E-02 0.641E+02 0.523E+01 0.142E+01 -.632E+02 -.379E+01 -.273E+01 -.851E+00 -.146E+01 0.133E+01 -.296E-02 0.370E-02 0.332E-02 -.641E+02 0.523E+01 -.142E+01 0.632E+02 -.379E+01 0.273E+01 0.851E+00 -.146E+01 -.133E+01 0.296E-02 0.370E-02 -.332E-02 0.390E+02 0.503E+01 0.759E+01 -.412E+02 -.492E+01 -.684E+01 0.213E+01 -.673E-01 -.754E+00 0.759E-03 -.361E-02 -.253E-02 -.390E+02 0.503E+01 -.759E+01 0.412E+02 -.492E+01 0.684E+01 -.213E+01 -.673E-01 0.754E+00 -.760E-03 -.361E-02 0.253E-02 -.390E+02 -.503E+01 -.759E+01 0.412E+02 0.492E+01 0.684E+01 -.213E+01 0.673E-01 0.754E+00 -.759E-03 0.361E-02 0.253E-02 0.390E+02 -.503E+01 0.759E+01 -.412E+02 0.492E+01 -.684E+01 0.213E+01 0.673E-01 -.754E+00 0.760E-03 0.361E-02 -.253E-02 0.281E+02 -.582E-05 -.580E+02 -.286E+02 -.252E-11 0.582E+02 0.492E+00 -.542E-19 -.267E+00 -.289E-02 -.460E-07 -.713E-04 -.281E+02 0.582E-05 0.580E+02 0.286E+02 0.953E-12 -.582E+02 -.492E+00 0.542E-19 0.267E+00 0.289E-02 0.460E-07 0.713E-04 0.155E+02 -.203E-05 0.828E+02 -.157E+02 -.363E-11 -.834E+02 0.158E+00 0.108E-18 0.611E+00 -.812E-02 0.362E-06 -.165E-03 -.155E+02 0.203E-05 -.828E+02 0.157E+02 -.147E-12 0.834E+02 -.158E+00 -.108E-18 -.611E+00 0.812E-02 -.362E-06 0.165E-03 0.227E+02 -.834E+02 0.312E+02 -.230E+02 0.836E+02 -.316E+02 0.258E+00 -.171E+00 0.395E+00 0.235E-02 0.248E-02 0.215E-04 -.227E+02 -.834E+02 -.312E+02 0.230E+02 0.836E+02 0.316E+02 -.258E+00 -.171E+00 -.395E+00 -.235E-02 0.248E-02 -.214E-04 -.227E+02 0.834E+02 -.312E+02 0.230E+02 -.836E+02 0.316E+02 -.258E+00 0.171E+00 -.395E+00 -.235E-02 -.248E-02 -.215E-04 0.227E+02 0.834E+02 0.312E+02 -.230E+02 -.836E+02 -.316E+02 0.258E+00 0.171E+00 0.395E+00 0.235E-02 -.248E-02 0.214E-04 0.316E+02 -.206E+03 0.100E+03 -.418E+02 0.240E+03 -.120E+03 0.103E+02 -.348E+02 0.197E+02 -.124E-02 -.137E-02 -.740E-03 -.316E+02 -.206E+03 -.100E+03 0.418E+02 0.240E+03 0.120E+03 -.103E+02 -.348E+02 -.197E+02 0.124E-02 -.137E-02 0.740E-03 -.316E+02 0.206E+03 -.100E+03 0.418E+02 -.240E+03 0.120E+03 -.103E+02 0.348E+02 -.197E+02 0.124E-02 0.137E-02 0.740E-03 0.316E+02 0.206E+03 0.100E+03 -.418E+02 -.240E+03 -.120E+03 0.103E+02 0.348E+02 0.197E+02 -.124E-02 0.137E-02 -.740E-03 -.365E+01 0.218E+03 0.126E+03 -.598E+01 -.253E+03 -.148E+03 0.965E+01 0.345E+02 0.225E+02 0.638E-03 -.503E-02 -.155E-02 0.365E+01 0.218E+03 -.126E+03 0.598E+01 -.253E+03 0.148E+03 -.965E+01 0.345E+02 -.225E+02 -.638E-03 -.503E-02 0.155E-02 0.365E+01 -.218E+03 -.126E+03 0.598E+01 0.253E+03 0.148E+03 -.965E+01 -.345E+02 -.225E+02 -.638E-03 0.503E-02 0.155E-02 -.365E+01 -.218E+03 0.126E+03 -.598E+01 0.253E+03 -.148E+03 0.965E+01 -.345E+02 0.225E+02 0.638E-03 0.503E-02 -.155E-02 0.278E+02 -.699E+01 -.250E+03 -.422E+02 0.713E+01 0.292E+03 0.145E+02 -.172E+00 -.421E+02 0.271E-02 -.298E-02 -.460E-02 -.278E+02 -.699E+01 0.250E+03 0.422E+02 0.713E+01 -.292E+03 -.145E+02 -.172E+00 0.421E+02 -.271E-02 -.298E-02 0.460E-02 -.278E+02 0.699E+01 0.250E+03 0.422E+02 -.713E+01 -.292E+03 -.145E+02 0.172E+00 0.421E+02 -.271E-02 0.298E-02 0.460E-02 0.278E+02 0.699E+01 -.250E+03 -.422E+02 -.713E+01 0.292E+03 0.145E+02 0.172E+00 -.421E+02 0.271E-02 0.298E-02 -.460E-02 -.194E+02 -.205E+03 0.112E+03 0.114E+02 0.239E+03 -.131E+03 0.796E+01 -.340E+02 0.182E+02 0.387E-02 -.474E-02 0.822E-03 0.194E+02 -.205E+03 -.112E+03 -.114E+02 0.239E+03 0.131E+03 -.796E+01 -.340E+02 -.182E+02 -.387E-02 -.474E-02 -.822E-03 0.194E+02 0.205E+03 -.112E+03 -.114E+02 -.239E+03 0.131E+03 -.796E+01 0.340E+02 -.182E+02 -.387E-02 0.474E-02 -.822E-03 -.194E+02 0.205E+03 0.112E+03 0.114E+02 -.239E+03 -.131E+03 0.796E+01 0.340E+02 0.182E+02 0.387E-02 0.474E-02 0.822E-03 0.250E+02 0.199E+03 0.108E+03 -.361E+02 -.233E+03 -.126E+03 0.111E+02 0.342E+02 0.183E+02 -.500E-03 -.274E-02 -.778E-03 -.250E+02 0.199E+03 -.108E+03 0.361E+02 -.233E+03 0.126E+03 -.111E+02 0.342E+02 -.183E+02 0.500E-03 -.274E-02 0.778E-03 -.250E+02 -.199E+03 -.108E+03 0.361E+02 0.233E+03 0.126E+03 -.111E+02 -.342E+02 -.183E+02 0.500E-03 0.274E-02 0.778E-03 0.250E+02 -.199E+03 0.108E+03 -.361E+02 0.233E+03 -.126E+03 0.111E+02 -.342E+02 0.183E+02 -.500E-03 0.274E-02 -.778E-03 0.384E+02 0.330E+01 -.212E+03 -.497E+02 -.141E+01 0.250E+03 0.114E+02 -.189E+01 -.378E+02 -.423E-02 -.376E-02 0.717E-02 -.384E+02 0.330E+01 0.212E+03 0.497E+02 -.141E+01 -.250E+03 -.114E+02 -.189E+01 0.378E+02 0.423E-02 -.376E-02 -.717E-02 -.384E+02 -.330E+01 0.212E+03 0.497E+02 0.141E+01 -.250E+03 -.114E+02 0.189E+01 0.378E+02 0.423E-02 0.376E-02 -.717E-02 0.384E+02 -.330E+01 -.212E+03 -.497E+02 0.141E+01 0.250E+03 0.114E+02 0.189E+01 -.378E+02 -.423E-02 0.376E-02 0.717E-02 -.252E+03 -.476E+02 -.831E+01 0.293E+03 0.536E+02 0.114E+02 -.408E+02 -.600E+01 -.311E+01 -.389E-04 -.108E-02 -.124E-02 0.252E+03 -.476E+02 0.831E+01 -.293E+03 0.536E+02 -.114E+02 0.408E+02 -.600E+01 0.311E+01 0.395E-04 -.108E-02 0.124E-02 0.252E+03 0.476E+02 0.831E+01 -.293E+03 -.536E+02 -.114E+02 0.408E+02 0.600E+01 0.311E+01 0.389E-04 0.108E-02 0.124E-02 -.252E+03 0.476E+02 -.831E+01 0.293E+03 -.536E+02 0.114E+02 -.408E+02 0.600E+01 -.311E+01 -.395E-04 0.108E-02 -.124E-02 -.265E+03 0.181E+02 0.262E+01 0.312E+03 -.188E+02 -.203E+01 -.467E+02 0.667E+00 -.615E+00 0.375E-03 -.136E-02 0.106E-02 0.265E+03 0.181E+02 -.262E+01 -.312E+03 -.188E+02 0.203E+01 0.467E+02 0.667E+00 0.615E+00 -.374E-03 -.136E-02 -.106E-02 0.265E+03 -.181E+02 -.262E+01 -.312E+03 0.188E+02 0.203E+01 0.467E+02 -.667E+00 0.615E+00 -.375E-03 0.136E-02 -.106E-02 -.265E+03 -.181E+02 0.262E+01 0.312E+03 0.188E+02 -.203E+01 -.467E+02 -.667E+00 -.615E+00 0.374E-03 0.136E-02 0.106E-02 0.122E+01 -.151E-04 -.115E+03 -.125E+02 -.491E-11 0.800E+02 0.113E+02 0.000E+00 0.345E+02 -.946E-02 -.403E-06 0.431E-02 -.122E+01 0.151E-04 0.115E+03 0.125E+02 -.530E-11 -.800E+02 -.113E+02 0.000E+00 -.345E+02 0.946E-02 0.403E-06 -.431E-02 0.386E+01 0.634E-05 -.118E+03 -.974E+01 0.555E-11 0.852E+02 0.589E+01 0.000E+00 0.327E+02 0.265E-02 0.151E-06 0.320E-02 -.386E+01 -.634E-05 0.118E+03 0.974E+01 0.380E-11 -.852E+02 -.589E+01 0.000E+00 -.327E+02 -.265E-02 -.151E-06 -.320E-02 0.203E+02 0.563E+02 0.536E+00 -.228E+02 -.243E+02 -.117E+02 0.256E+01 -.320E+02 0.113E+02 -.331E-02 -.793E-03 -.825E-03 -.203E+02 0.563E+02 -.536E+00 0.228E+02 -.243E+02 0.117E+02 -.256E+01 -.320E+02 -.113E+02 0.331E-02 -.793E-03 0.824E-03 -.203E+02 -.563E+02 -.536E+00 0.228E+02 0.243E+02 0.117E+02 -.256E+01 0.320E+02 -.113E+02 0.331E-02 0.793E-03 0.825E-03 0.203E+02 -.563E+02 0.536E+00 -.228E+02 0.243E+02 -.117E+02 0.256E+01 0.320E+02 0.113E+02 -.331E-02 0.793E-03 -.824E-03 0.162E+02 -.107E+03 0.158E+03 -.509E+02 0.995E+02 -.177E+03 0.347E+02 0.724E+01 0.191E+02 -.937E-03 -.524E-02 -.400E-02 -.162E+02 -.107E+03 -.158E+03 0.509E+02 0.995E+02 0.177E+03 -.347E+02 0.724E+01 -.191E+02 0.937E-03 -.524E-02 0.400E-02 -.162E+02 0.107E+03 -.158E+03 0.509E+02 -.995E+02 0.177E+03 -.347E+02 -.724E+01 -.191E+02 0.937E-03 0.524E-02 0.400E-02 0.162E+02 0.107E+03 0.158E+03 -.509E+02 -.995E+02 -.177E+03 0.347E+02 -.724E+01 0.191E+02 -.937E-03 0.524E-02 -.400E-02 0.219E+02 0.145E+03 0.225E+02 -.551E+02 -.137E+03 -.858E+01 0.332E+02 -.829E+01 -.139E+02 0.279E-02 -.590E-02 -.241E-02 -.219E+02 0.145E+03 -.225E+02 0.551E+02 -.137E+03 0.858E+01 -.332E+02 -.829E+01 0.139E+02 -.279E-02 -.590E-02 0.241E-02 -.219E+02 -.145E+03 -.225E+02 0.551E+02 0.137E+03 0.858E+01 -.332E+02 0.829E+01 0.139E+02 -.279E-02 0.590E-02 0.241E-02 0.219E+02 -.145E+03 0.225E+02 -.551E+02 0.137E+03 -.858E+01 0.332E+02 0.829E+01 -.139E+02 0.279E-02 0.590E-02 -.241E-02 -.191E+02 0.375E+02 -.282E+02 0.399E+02 -.155E+02 0.406E+02 -.207E+02 -.220E+02 -.124E+02 -.256E-02 -.161E-02 0.703E-03 0.191E+02 0.375E+02 0.282E+02 -.399E+02 -.155E+02 -.406E+02 0.207E+02 -.220E+02 0.124E+02 0.256E-02 -.161E-02 -.703E-03 0.191E+02 -.375E+02 0.282E+02 -.399E+02 0.155E+02 -.406E+02 0.207E+02 0.220E+02 0.124E+02 0.256E-02 0.161E-02 -.703E-03 -.191E+02 -.375E+02 -.282E+02 0.399E+02 0.155E+02 0.406E+02 -.207E+02 0.220E+02 -.124E+02 -.256E-02 0.161E-02 0.703E-03 0.291E+02 0.192E-04 -.515E+02 -.575E+02 0.181E-11 0.287E+02 0.284E+02 0.000E+00 0.228E+02 0.113E-02 -.564E-07 0.631E-02 -.291E+02 -.192E-04 0.515E+02 0.575E+02 -.281E-12 -.287E+02 -.284E+02 0.000E+00 -.228E+02 -.113E-02 0.564E-07 -.631E-02 -.696E+02 -.789E-05 -.425E+02 0.775E+02 -.861E-12 0.447E+02 -.781E+01 -.424E-21 -.209E+01 -.119E-02 -.113E-06 0.207E-03 0.696E+02 0.789E-05 0.425E+02 -.775E+02 -.110E-11 -.447E+02 0.781E+01 0.424E-21 0.209E+01 0.119E-02 0.113E-06 -.207E-03 0.391E+02 -.843E-06 -.860E+02 -.438E+02 -.649E-12 0.930E+02 0.477E+01 0.000E+00 -.701E+01 0.192E-03 -.592E-07 -.384E-03 -.391E+02 0.843E-06 0.860E+02 0.438E+02 -.463E-12 -.930E+02 -.477E+01 0.000E+00 0.701E+01 -.192E-03 0.592E-07 0.384E-03 -.548E+02 0.520E-05 -.381E+02 0.617E+02 0.363E-12 0.406E+02 -.694E+01 0.000E+00 -.252E+01 0.772E-03 0.265E-07 0.649E-03 0.548E+02 -.520E-05 0.381E+02 -.617E+02 0.150E-12 -.406E+02 0.694E+01 0.000E+00 0.252E+01 -.772E-03 -.265E-07 -.649E-03 0.460E+02 -.193E-06 -.924E+02 -.509E+02 -.791E-12 0.992E+02 0.494E+01 0.000E+00 -.684E+01 -.242E-03 0.962E-08 0.110E-02 -.460E+02 0.193E-06 0.924E+02 0.509E+02 0.253E-12 -.992E+02 -.494E+01 0.000E+00 0.684E+01 0.242E-03 -.962E-08 -.110E-02 -.354E+02 0.277E+02 -.486E+02 0.397E+02 -.296E+02 0.537E+02 -.430E+01 0.191E+01 -.511E+01 -.730E-03 0.239E-04 -.292E-03 0.354E+02 0.277E+02 0.486E+02 -.397E+02 -.296E+02 -.537E+02 0.430E+01 0.191E+01 0.511E+01 0.730E-03 0.239E-04 0.292E-03 0.354E+02 -.277E+02 0.486E+02 -.397E+02 0.296E+02 -.537E+02 0.430E+01 -.191E+01 0.511E+01 0.730E-03 -.239E-04 0.292E-03 -.354E+02 -.277E+02 -.486E+02 0.397E+02 0.296E+02 0.537E+02 -.430E+01 -.191E+01 -.511E+01 -.730E-03 -.239E-04 -.292E-03 0.430E+02 0.662E+02 0.173E+02 -.476E+02 -.723E+02 -.189E+02 0.460E+01 0.609E+01 0.158E+01 -.438E-03 -.197E-03 -.578E-05 -.430E+02 0.662E+02 -.173E+02 0.476E+02 -.723E+02 0.189E+02 -.460E+01 0.609E+01 -.158E+01 0.438E-03 -.197E-03 0.577E-05 -.430E+02 -.662E+02 -.173E+02 0.476E+02 0.723E+02 0.189E+02 -.460E+01 -.609E+01 -.158E+01 0.438E-03 0.197E-03 0.578E-05 0.430E+02 -.662E+02 0.173E+02 -.476E+02 0.723E+02 -.189E+02 0.460E+01 -.609E+01 0.158E+01 -.438E-03 0.197E-03 -.577E-05 -.631E+02 -.191E+02 0.452E+02 0.702E+02 0.188E+02 -.486E+02 -.701E+01 0.289E+00 0.342E+01 -.428E-03 -.505E-03 -.318E-05 0.631E+02 -.191E+02 -.452E+02 -.702E+02 0.188E+02 0.486E+02 0.701E+01 0.289E+00 -.342E+01 0.428E-03 -.505E-03 0.315E-05 0.631E+02 0.191E+02 -.452E+02 -.702E+02 -.188E+02 0.486E+02 0.701E+01 -.289E+00 -.342E+01 0.428E-03 0.505E-03 0.318E-05 -.631E+02 0.191E+02 0.452E+02 0.702E+02 -.188E+02 -.486E+02 -.701E+01 -.289E+00 0.342E+01 -.428E-03 0.505E-03 -.315E-05 -.177E+02 -.461E+02 -.234E+02 0.188E+02 0.497E+02 0.303E+02 -.110E+01 -.362E+01 -.692E+01 0.106E-03 -.879E-03 -.815E-03 0.177E+02 -.461E+02 0.234E+02 -.188E+02 0.497E+02 -.303E+02 0.110E+01 -.362E+01 0.692E+01 -.106E-03 -.879E-03 0.815E-03 0.177E+02 0.461E+02 0.234E+02 -.188E+02 -.497E+02 -.303E+02 0.110E+01 0.362E+01 0.692E+01 -.106E-03 0.879E-03 0.815E-03 -.177E+02 0.461E+02 -.234E+02 0.188E+02 -.497E+02 0.303E+02 -.110E+01 0.362E+01 -.692E+01 0.106E-03 0.879E-03 -.815E-03 -.331E+02 0.152E+02 0.586E+02 0.362E+02 -.126E+02 -.656E+02 -.310E+01 -.267E+01 0.695E+01 0.394E-03 -.865E-03 -.742E-03 0.331E+02 0.152E+02 -.586E+02 -.362E+02 -.126E+02 0.656E+02 0.310E+01 -.267E+01 -.695E+01 -.394E-03 -.865E-03 0.742E-03 0.331E+02 -.152E+02 -.586E+02 -.362E+02 0.126E+02 0.656E+02 0.310E+01 0.267E+01 -.695E+01 -.394E-03 0.865E-03 0.742E-03 -.331E+02 -.152E+02 0.586E+02 0.362E+02 0.126E+02 -.656E+02 -.310E+01 0.267E+01 0.695E+01 0.394E-03 0.865E-03 -.742E-03 -.430E+02 0.676E+02 -.122E+02 0.476E+02 -.735E+02 0.150E+02 -.466E+01 0.592E+01 -.283E+01 0.448E-03 -.169E-02 0.152E-04 0.430E+02 0.676E+02 0.122E+02 -.476E+02 -.735E+02 -.150E+02 0.466E+01 0.592E+01 0.283E+01 -.448E-03 -.169E-02 -.152E-04 0.430E+02 -.676E+02 0.122E+02 -.476E+02 0.735E+02 -.150E+02 0.466E+01 -.592E+01 0.283E+01 -.448E-03 0.169E-02 -.152E-04 -.430E+02 -.676E+02 -.122E+02 0.476E+02 0.735E+02 0.150E+02 -.466E+01 -.592E+01 -.283E+01 0.448E-03 0.169E-02 0.152E-04 -.118E+01 0.806E+02 -.484E+01 0.172E+01 -.883E+02 0.449E+01 -.569E+00 0.766E+01 0.339E+00 -.626E-03 0.158E-03 0.459E-04 0.118E+01 0.806E+02 0.484E+01 -.172E+01 -.883E+02 -.449E+01 0.569E+00 0.766E+01 -.339E+00 0.626E-03 0.158E-03 -.458E-04 0.118E+01 -.806E+02 0.484E+01 -.172E+01 0.883E+02 -.449E+01 0.569E+00 -.766E+01 -.339E+00 0.626E-03 -.158E-03 -.459E-04 -.118E+01 -.806E+02 -.484E+01 0.172E+01 0.883E+02 0.449E+01 -.569E+00 -.766E+01 0.339E+00 -.626E-03 -.158E-03 0.458E-04 0.428E+02 -.104E+02 0.222E+02 -.493E+02 0.121E+02 -.262E+02 0.646E+01 -.172E+01 0.398E+01 -.348E-03 -.552E-03 -.148E-04 -.428E+02 -.104E+02 -.222E+02 0.493E+02 0.121E+02 0.262E+02 -.646E+01 -.172E+01 -.398E+01 0.348E-03 -.552E-03 0.148E-04 -.428E+02 0.104E+02 -.222E+02 0.493E+02 -.121E+02 0.262E+02 -.646E+01 0.172E+01 -.398E+01 0.348E-03 0.552E-03 0.148E-04 0.428E+02 0.104E+02 0.222E+02 -.493E+02 -.121E+02 -.262E+02 0.646E+01 0.172E+01 0.398E+01 -.348E-03 0.552E-03 -.148E-04 -.595E+02 0.549E-05 0.175E+02 0.664E+02 0.612E-12 -.201E+02 -.697E+01 0.000E+00 0.260E+01 0.879E-03 0.443E-07 0.286E-03 0.595E+02 -.549E-05 -.175E+02 -.664E+02 -.279E-12 0.201E+02 0.697E+01 0.000E+00 -.260E+01 -.879E-03 -.443E-07 -.286E-03 0.131E+02 0.168E-05 -.801E+02 -.135E+02 0.231E-12 0.882E+02 0.420E+00 0.000E+00 -.811E+01 0.445E-03 0.154E-07 0.305E-03 -.131E+02 -.168E-05 0.801E+02 0.135E+02 0.466E-12 -.882E+02 -.420E+00 0.000E+00 0.811E+01 -.445E-03 -.154E-07 -.305E-03 ----------------------------------------------------------------------------------------------- -.420E-10 -.357E-10 0.160E-09 -.473E-12 0.641E-12 0.256E-12 0.711E-14 -.977E-14 -.124E-13 -.266E-10 -.714E-11 -.370E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35122 0.00000 3.85878 -0.008892 0.000000 0.006771 5.47492 0.00000 5.52202 0.008892 0.000000 -0.006771 2.97049 0.00000 8.96521 0.006391 0.000000 -0.006513 15.85566 0.00000 0.41558 -0.006391 0.000000 0.006513 22.79859 4.93246 7.86546 0.002409 0.000743 0.002878 15.70211 4.93246 1.43394 -0.002409 0.000743 -0.002878 5.86483 3.09204 1.47463 -0.002409 -0.000743 -0.002878 12.96131 3.09204 7.90616 0.002409 -0.000743 0.002878 9.41307 0.00000 4.69040 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.49443 4.01225 4.71074 0.000000 0.000000 -0.000000 14.33171 4.01225 4.67005 0.000000 0.000000 -0.000000 19.46996 3.99537 2.20962 -0.013965 -0.003598 0.004516 19.03075 3.99537 7.08978 0.013965 -0.003598 -0.004516 9.19347 4.02912 7.13047 0.013965 0.003598 -0.004516 9.63268 4.02912 2.25032 -0.013965 0.003598 0.004516 21.12312 5.31481 4.81469 0.000041 0.006275 -0.008310 17.37758 5.31481 4.48471 -0.000041 0.006275 0.008310 7.54030 2.70969 4.52541 -0.000041 -0.006275 0.008310 11.28584 2.70969 4.85538 0.000041 -0.006275 -0.008310 16.89378 2.73414 9.23261 0.004546 0.025977 -0.006433 21.60692 2.73414 0.06680 -0.004546 0.025977 0.006433 11.76964 5.29035 0.10749 -0.004546 -0.025977 0.006433 7.05650 5.29035 9.27330 0.004546 -0.025977 -0.006433 3.74572 0.00000 2.73295 0.009698 0.000000 -0.011230 15.08042 0.00000 6.64784 -0.009698 0.000000 0.011230 2.14089 0.00000 5.97323 0.013354 0.000000 -0.012691 16.68526 0.00000 3.40756 -0.013354 0.000000 0.012691 23.16624 6.25322 1.14574 -0.002270 -0.004660 0.008840 15.33447 6.25322 8.15366 0.002270 -0.004660 -0.008840 5.49719 1.77128 8.19436 0.002270 0.004660 -0.008840 13.32896 1.77128 1.18643 -0.002270 0.004660 0.008840 20.27881 3.84519 8.66090 0.022449 -0.026689 0.026369 18.22189 3.84519 0.63851 -0.022449 -0.026689 -0.026369 8.38461 4.17931 0.67920 -0.022449 0.026689 -0.026369 10.44154 4.17931 8.70159 0.022449 0.026689 0.026369 20.67784 4.18061 3.96287 -0.001587 -0.026692 -0.006882 17.82287 4.18061 5.33654 0.001587 -0.026692 0.006882 7.98559 3.84389 5.37723 0.001587 0.026692 0.006882 10.84056 3.84389 4.00356 -0.001587 0.026692 -0.006882 20.55836 5.18069 6.16830 -0.012083 -0.016287 0.013200 17.94234 5.18069 3.13110 0.012083 -0.016287 -0.013200 8.10506 2.84380 3.17179 0.012083 0.016287 -0.013200 10.72108 2.84380 6.20900 -0.012083 0.016287 0.013200 20.69151 6.60714 4.18438 -0.022130 0.040347 -0.011323 17.80919 6.60714 5.11503 0.022130 0.040347 0.011323 7.97191 1.41735 5.15572 0.022130 -0.040347 0.011323 10.85423 1.41735 4.22507 -0.022130 -0.040347 -0.011323 20.25232 1.43584 8.99747 -0.001526 -0.010106 0.005896 18.24838 1.43584 0.30194 0.001526 -0.010106 -0.005896 8.41110 6.58866 0.34263 0.001526 0.010106 -0.005896 10.41505 6.58866 9.03816 -0.001526 0.010106 0.005896 21.08869 2.96493 1.45734 0.014048 -0.013068 -0.046003 17.41201 2.96493 7.84206 -0.014048 -0.013068 0.046003 7.57473 5.05957 7.88276 -0.014048 0.013068 0.046003 11.25141 5.05957 1.49803 0.014048 0.013068 -0.046003 22.60875 5.36369 4.89401 0.047172 -0.003779 0.003474 15.89196 5.36369 4.40539 -0.047172 -0.003779 -0.003474 6.05468 2.66080 4.44608 -0.047172 0.003779 -0.003474 12.77147 2.66080 4.93471 0.047172 0.003779 0.003474 3.40570 2.70711 0.16190 -0.024102 0.002188 0.000659 15.42045 2.70711 9.21889 0.024102 0.002188 -0.000659 25.25773 5.31739 9.17819 0.024102 -0.002188 -0.000659 13.24298 5.31739 0.12121 -0.024102 -0.002188 0.000659 0.58159 0.00000 2.00311 -0.037953 0.000000 -0.025067 18.24456 0.00000 7.37768 0.037953 0.000000 0.025067 9.96897 0.00000 6.64476 0.009949 0.000000 0.005346 8.85718 0.00000 2.73603 -0.009949 0.000000 -0.005346 3.63777 2.74282 6.11481 0.004517 -0.024909 0.029427 15.18838 2.74282 3.26598 -0.004517 -0.024909 -0.029427 25.02566 5.28168 3.22528 -0.004517 0.024909 -0.029427 13.47504 5.28168 6.07412 0.004517 0.024909 0.029427 20.18636 5.82702 1.56363 0.001612 -0.024812 -0.025544 18.31434 5.82702 7.73577 -0.001612 -0.024812 0.025544 8.47707 2.19747 7.77647 -0.001612 0.024812 0.025544 10.34908 2.19747 1.60432 0.001612 0.024812 -0.025544 19.81573 2.39416 6.02857 -0.001984 0.018477 -0.019336 18.68497 2.39416 3.27083 0.001984 0.018477 0.019336 8.84769 5.63033 3.31153 0.001984 -0.018477 0.019336 9.97845 5.63033 6.06926 -0.001984 -0.018477 -0.019336 3.57788 3.00607 3.20168 0.015184 0.017170 0.009443 15.24827 3.00607 6.17911 -0.015184 0.017170 -0.009443 25.08555 5.01842 6.13842 -0.015184 -0.017170 -0.009443 13.41516 5.01842 3.16098 0.015184 -0.017170 0.009443 12.31056 0.00000 7.81401 0.003023 0.000000 -0.002929 6.51558 0.00000 1.56678 -0.003023 0.000000 0.002929 1.52427 0.00000 2.27567 0.023685 0.000000 0.020047 17.30188 0.00000 7.10512 -0.023685 0.000000 -0.020047 0.04953 0.00000 2.81437 -0.015620 0.000000 0.023118 18.77661 0.00000 6.56642 0.015620 0.000000 -0.023118 10.90252 0.00000 7.00002 -0.011103 0.000000 0.003058 7.92363 0.00000 2.38077 0.011103 0.000000 -0.003058 9.40464 0.00000 7.43594 -0.010239 0.000000 0.001317 9.42151 0.00000 1.94485 0.010239 0.000000 -0.001317 4.25626 2.44247 6.85341 -0.020279 0.012249 -0.032030 14.56989 2.44247 2.52738 0.020279 0.012249 0.032030 24.40717 5.58202 2.48668 0.020279 -0.012249 0.032030 14.09354 5.58202 6.81272 -0.020279 -0.012249 -0.032030 3.06663 1.95946 5.92329 0.004462 0.024445 0.001423 15.75951 1.95946 3.45750 -0.004462 0.024445 -0.001423 25.59679 6.06504 3.41681 -0.004462 -0.024445 -0.001423 12.90391 6.06504 5.88259 0.004462 -0.024445 0.001423 21.08627 5.79420 1.15338 -0.009672 0.002257 -0.013808 17.41443 5.79420 8.14603 0.009672 0.002257 0.013808 7.57715 2.23030 8.18672 0.009672 -0.002257 0.013808 11.24899 2.23030 1.19407 -0.009672 -0.002257 -0.013808 20.34645 6.27629 2.42790 0.014880 0.021085 0.014363 18.15426 6.27629 6.87150 -0.014880 0.021085 -0.014363 8.31698 1.74820 6.91219 -0.014880 -0.021085 -0.014363 10.50917 1.74820 2.46860 0.014880 -0.021085 0.014363 20.21308 2.70999 5.18499 -0.008763 -0.011754 0.019061 18.28763 2.70999 4.11442 0.008763 -0.011754 -0.019061 8.45035 5.31451 4.15511 0.008763 0.011754 -0.019061 10.37580 5.31451 5.22568 -0.008763 0.011754 0.019061 20.40075 1.67735 6.35897 -0.004216 0.002409 0.014024 18.09995 1.67735 2.94043 0.004216 0.002409 -0.014024 8.26267 6.34715 2.98112 0.004216 -0.002409 -0.014024 10.56348 6.34715 6.39967 -0.004216 -0.002409 0.014024 3.64346 2.01969 3.15228 0.002969 -0.016305 0.001258 15.18269 2.01969 6.22851 -0.002969 -0.016305 -0.001258 25.01997 6.00481 6.18781 -0.002969 0.016305 -0.001258 13.48074 6.00481 3.11159 0.002969 0.016305 0.001258 22.42724 3.21238 2.61120 -0.022811 -0.002644 -0.007668 16.07346 3.21238 6.68820 0.022811 -0.002644 0.007668 6.23618 4.81212 6.72889 0.022811 0.002644 0.007668 12.58996 4.81212 2.65190 -0.022811 0.002644 -0.007668 13.25304 0.00000 7.49759 -0.008991 0.000000 0.007415 5.57311 0.00000 1.88320 0.008991 0.000000 -0.007415 12.29103 0.00000 8.79510 -0.000656 0.000000 0.018665 6.53511 0.00000 0.58569 0.000656 0.000000 -0.018665 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3095900087 eV energy without entropy= -689.3095900087 energy(sigma->0) = -689.30959001 d Force = 0.1883152E-03[-0.618E-04, 0.438E-03] d Energy = 0.2607267E-03-0.724E-04 d Force = 0.7065746E+00[ 0.707E+00, 0.706E+00] d Ewald = 0.6685662E+00 0.380E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1134380E-03 (-0.1631226E-01) number of electron 560.0000038 magnetization augmentation part 35.1272783 magnetization free energy = -0.676726266552E+03 energy without entropy= -0.676726266552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2864584E-03 (-0.3377243E-03) number of electron 560.0000038 magnetization augmentation part 35.1280991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9269 0.9269 free energy = -0.676726553010E+03 energy without entropy= -0.676726553010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1784081E-04 (-0.6823354E-05) number of electron 560.0000038 magnetization augmentation part 35.1282627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4766 1.0410 1.9121 free energy = -0.676726535170E+03 energy without entropy= -0.676726535170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.9980940E-06 (-0.5347285E-05) number of electron 560.0000038 magnetization augmentation part 35.1282627 magnetization free energy = -0.676726534172E+03 energy without entropy= -0.676726534172E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3872 2 -35.3872 3 -34.8681 4 -34.8681 5 -34.8161 6 -34.8160 7 -34.8161 8 -34.8160 9 -38.9967 10 -38.7697 11 -38.9003 12 -38.9003 13 -38.8600 14 -38.8600 15 -38.8600 16 -38.8600 17 -95.1126 18 -95.1126 19 -95.1126 20 -95.1126 21 -94.6128 22 -94.6128 23 -94.6128 24 -94.6128 25 -93.7964 26 -93.7964 27 -93.5279 28 -93.5279 29 -93.1268 30 -93.1268 31 -93.1268 32 -93.1268 33 -74.2169 34 -74.2169 35 -74.2169 36 -74.2169 37 -74.6742 38 -74.6742 39 -74.6742 40 -74.6742 41 -74.5610 42 -74.5610 43 -74.5610 44 -74.5610 45 -74.8020 46 -74.8020 47 -74.8020 48 -74.8020 49 -74.2382 50 -74.2382 51 -74.2382 52 -74.2382 53 -74.3099 54 -74.3099 55 -74.3099 56 -74.3099 57 -74.6900 58 -74.6900 59 -74.6900 60 -74.6900 61 -73.9629 62 -73.9629 63 -73.9629 64 -73.9629 65 -74.9984 66 -74.9984 67 -74.7892 68 -74.7892 69 -75.0725 70 -75.0725 71 -75.0725 72 -75.0725 73 -74.6653 74 -74.6653 75 -74.6653 76 -74.6653 77 -75.1036 78 -75.1036 79 -75.1036 80 -75.1036 81 -74.9401 82 -74.9401 83 -74.9401 84 -74.9401 85 -75.0423 86 -75.0423 87 -38.5321 88 -38.5321 89 -38.9636 90 -38.9636 91 -37.9487 92 -37.9487 93 -38.8428 94 -38.8428 95 -38.1367 96 -38.1367 97 -38.1367 98 -38.1367 99 -38.6508 100 -38.6509 101 -38.6508 102 -38.6509 103 -38.0415 104 -38.0414 105 -38.0415 106 -38.0414 107 -38.3167 108 -38.3167 109 -38.3167 110 -38.3167 111 -38.6581 112 -38.6582 113 -38.6581 114 -38.6582 115 -38.6578 116 -38.6578 117 -38.6578 118 -38.6578 119 -38.4415 120 -38.4415 121 -38.4415 122 -38.4415 123 -38.1815 124 -38.1815 125 -38.1815 126 -38.1815 127 -38.5097 128 -38.5097 129 -38.7112 130 -38.7112 E-fermi : -0.0620 XC(G=0): -8.6418 alpha+bet : -7.8895 Fermi energy: -0.0620051812 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1086 2.00000 2 -28.1086 2.00000 3 -27.6142 2.00000 4 -27.6140 2.00000 5 -27.5554 2.00000 6 -27.5553 2.00000 7 -27.5487 2.00000 8 -27.5487 2.00000 9 -23.5787 2.00000 10 -23.5688 2.00000 11 -23.5036 2.00000 12 -23.5001 2.00000 13 -23.0407 2.00000 14 -23.0357 2.00000 15 -22.9835 2.00000 16 -22.9791 2.00000 17 -19.9220 2.00000 18 -19.9000 2.00000 19 -19.8512 2.00000 20 -19.8395 2.00000 21 -19.7999 2.00000 22 -19.7979 2.00000 23 -19.7643 2.00000 24 -19.7189 2.00000 25 -19.6811 2.00000 26 -19.6757 2.00000 27 -19.6748 2.00000 28 -19.6390 2.00000 29 -19.6312 2.00000 30 -19.6278 2.00000 31 -19.5789 2.00000 32 -19.5768 2.00000 33 -19.5627 2.00000 34 -19.5591 2.00000 35 -19.5406 2.00000 36 -19.5005 2.00000 37 -19.3701 2.00000 38 -19.3533 2.00000 39 -19.3225 2.00000 40 -19.3150 2.00000 41 -19.3089 2.00000 42 -19.3051 2.00000 43 -19.2564 2.00000 44 -19.2497 2.00000 45 -19.2395 2.00000 46 -19.2327 2.00000 47 -19.2000 2.00000 48 -19.1959 2.00000 49 -19.1526 2.00000 50 -19.1395 2.00000 51 -18.9036 2.00000 52 -18.8603 2.00000 53 -18.8402 2.00000 54 -18.8199 2.00000 55 -18.8094 2.00000 56 -18.7967 2.00000 57 -18.7725 2.00000 58 -18.7708 2.00000 59 -18.7388 2.00000 60 -18.7294 2.00000 61 -18.6878 2.00000 62 -18.6735 2.00000 63 -13.4684 2.00000 64 -13.4673 2.00000 65 -13.1376 2.00000 66 -13.1350 2.00000 67 -12.9021 2.00000 68 -12.8989 2.00000 69 -12.7603 2.00000 70 -12.7577 2.00000 71 -11.6296 2.00000 72 -11.6292 2.00000 73 -11.6080 2.00000 74 -11.6056 2.00000 75 -11.5706 2.00000 76 -11.5705 2.00000 77 -11.1729 2.00000 78 -11.1655 2.00000 79 -11.1493 2.00000 80 -11.1430 2.00000 81 -11.1297 2.00000 82 -11.1288 2.00000 83 -11.1211 2.00000 84 -11.1106 2.00000 85 -11.0994 2.00000 86 -11.0948 2.00000 87 -11.0773 2.00000 88 -11.0740 2.00000 89 -11.0509 2.00000 90 -11.0479 2.00000 91 -11.0475 2.00000 92 -11.0457 2.00000 93 -11.0363 2.00000 94 -11.0348 2.00000 95 -9.5870 2.00000 96 -9.4032 2.00000 97 -9.3490 2.00000 98 -9.1759 2.00000 99 -8.9816 2.00000 100 -8.7468 2.00000 101 -8.7424 2.00000 102 -8.6222 2.00000 103 -8.0655 2.00000 104 -7.9839 2.00000 105 -7.7861 2.00000 106 -7.7620 2.00000 107 -7.7522 2.00000 108 -7.7405 2.00000 109 -7.6822 2.00000 110 -7.6684 2.00000 111 -7.5651 2.00000 112 -7.5544 2.00000 113 -7.5113 2.00000 114 -7.5039 2.00000 115 -7.4870 2.00000 116 -7.4632 2.00000 117 -7.4251 2.00000 118 -7.4201 2.00000 119 -7.3903 2.00000 120 -7.2806 2.00000 121 -7.2760 2.00000 122 -7.2374 2.00000 123 -7.1598 2.00000 124 -7.1291 2.00000 125 -7.0677 2.00000 126 -7.0140 2.00000 127 -6.9875 2.00000 128 -6.8389 2.00000 129 -6.8382 2.00000 130 -6.7301 2.00000 131 -6.6954 2.00000 132 -6.6750 2.00000 133 -6.6696 2.00000 134 -6.6126 2.00000 135 -6.5689 2.00000 136 -6.5571 2.00000 137 -6.4128 2.00000 138 -6.3518 2.00000 139 -6.2724 2.00000 140 -6.2602 2.00000 141 -6.2377 2.00000 142 -6.1152 2.00000 143 -6.1147 2.00000 144 -6.1077 2.00000 145 -5.9002 2.00000 146 -5.8907 2.00000 147 -5.7151 2.00000 148 -5.6787 2.00000 149 -5.4420 2.00000 150 -5.3940 2.00000 151 -5.2342 2.00000 152 -5.2009 2.00000 153 -5.0257 2.00000 154 -4.9498 2.00000 155 -4.9469 2.00000 156 -4.8098 2.00000 157 -4.7992 2.00000 158 -4.7578 2.00000 159 -4.6621 2.00000 160 -4.6424 2.00000 161 -4.6138 2.00000 162 -4.5538 2.00000 163 -4.5176 2.00000 164 -4.4810 2.00000 165 -4.3453 2.00000 166 -4.3406 2.00000 167 -4.1462 2.00000 168 -4.1267 2.00000 169 -3.9023 2.00000 170 -3.7973 2.00000 171 -3.7959 2.00000 172 -3.7768 2.00000 173 -3.7017 2.00000 174 -3.6787 2.00000 175 -3.6112 2.00000 176 -3.5574 2.00000 177 -3.4913 2.00000 178 -3.4591 2.00000 179 -3.4575 2.00000 180 -3.3920 2.00000 181 -3.3348 2.00000 182 -3.2853 2.00000 183 -3.2707 2.00000 184 -3.2432 2.00000 185 -3.2325 2.00000 186 -3.2245 2.00000 187 -3.1862 2.00000 188 -3.1699 2.00000 189 -3.0988 2.00000 190 -3.0958 2.00000 191 -3.0934 2.00000 192 -3.0171 2.00000 193 -2.9469 2.00000 194 -2.9455 2.00000 195 -2.8811 2.00000 196 -2.8508 2.00000 197 -2.8354 2.00000 198 -2.8128 2.00000 199 -2.7721 2.00000 200 -2.7413 2.00000 201 -2.7346 2.00000 202 -2.7091 2.00000 203 -2.5589 2.00000 204 -2.5149 2.00000 205 -2.5147 2.00000 206 -2.4836 2.00000 207 -2.4792 2.00000 208 -2.4693 2.00000 209 -2.3756 2.00000 210 -2.3437 2.00000 211 -2.3307 2.00000 212 -2.3250 2.00000 213 -2.2796 2.00000 214 -2.2464 2.00000 215 -2.2418 2.00000 216 -2.1995 2.00000 217 -2.1550 2.00000 218 -2.1155 2.00000 219 -1.9983 2.00000 220 -1.9672 2.00000 221 -1.9396 2.00000 222 -1.8978 2.00000 223 -1.8245 2.00000 224 -1.8144 2.00000 225 -1.7951 2.00000 226 -1.7935 2.00000 227 -1.7618 2.00000 228 -1.6566 2.00000 229 -1.6523 2.00000 230 -1.6435 2.00000 231 -1.5888 2.00000 232 -1.5799 2.00000 233 -1.5527 2.00000 234 -1.5427 2.00000 235 -1.4316 2.00000 236 -1.4263 2.00000 237 -1.3978 2.00000 238 -1.3905 2.00000 239 -1.3650 2.00000 240 -1.3423 2.00000 241 -1.3261 2.00000 242 -1.3112 2.00000 243 -1.2996 2.00000 244 -1.2889 2.00000 245 -1.2466 2.00000 246 -1.2301 2.00000 247 -1.2185 2.00000 248 -1.1919 2.00000 249 -1.1680 2.00000 250 -1.1455 2.00000 251 -1.1027 2.00000 252 -1.0752 2.00000 253 -1.0750 2.00000 254 -1.0689 2.00000 255 -1.0334 2.00000 256 -0.9901 2.00000 257 -0.9790 2.00000 258 -0.9381 2.00000 259 -0.9359 2.00000 260 -0.9174 2.00000 261 -0.8956 2.00000 262 -0.8875 2.00000 263 -0.8871 2.00000 264 -0.8806 2.00000 265 -0.8495 2.00000 266 -0.8348 2.00000 267 -0.7782 2.00000 268 -0.7354 2.00000 269 -0.7086 2.00000 270 -0.6628 2.00000 271 -0.6484 2.00000 272 -0.6371 2.00000 273 -0.6204 2.00000 274 -0.6127 2.00000 275 -0.5774 2.00000 276 -0.5558 2.00000 277 -0.4696 2.00000 278 -0.4683 2.00000 279 -0.3700 2.00000 280 -0.3331 2.00000 281 4.6503 0.00000 282 5.7800 0.00000 283 5.9278 0.00000 284 6.3780 0.00000 285 6.3984 0.00000 286 6.5350 0.00000 287 6.5464 0.00000 288 6.6753 0.00000 289 6.8360 0.00000 290 6.8890 0.00000 291 7.0893 0.00000 292 7.1393 0.00000 293 7.1810 0.00000 294 7.2350 0.00000 295 7.2715 0.00000 296 7.3224 0.00000 297 7.3572 0.00000 298 7.3984 0.00000 299 7.6417 0.00000 300 7.6938 0.00000 301 7.7236 0.00000 302 7.7315 0.00000 303 7.7374 0.00000 304 7.7716 0.00000 305 7.7892 0.00000 306 7.8525 0.00000 307 7.8770 0.00000 308 7.9006 0.00000 309 7.9120 0.00000 310 7.9462 0.00000 311 7.9663 0.00000 312 7.9686 0.00000 313 8.0009 0.00000 314 8.0482 0.00000 315 8.1033 0.00000 316 8.1058 0.00000 317 8.1202 0.00000 318 8.1715 0.00000 319 8.1869 0.00000 320 8.1986 0.00000 321 8.2466 0.00000 322 8.2841 0.00000 323 8.3079 0.00000 324 8.4244 0.00000 325 8.4306 0.00000 326 8.4339 0.00000 327 8.4345 0.00000 328 8.4390 0.00000 329 8.5328 0.00000 330 8.5456 0.00000 331 8.6285 0.00000 332 8.6410 0.00000 333 8.6412 0.00000 334 8.6944 0.00000 335 8.7085 0.00000 336 8.7724 0.00000 337 8.8143 0.00000 338 8.8345 0.00000 339 8.9095 0.00000 340 8.9214 0.00000 341 8.9262 0.00000 342 8.9577 0.00000 343 9.0004 0.00000 344 9.0241 0.00000 345 9.0359 0.00000 346 9.1059 0.00000 347 9.1202 0.00000 348 9.1324 0.00000 349 9.1626 0.00000 350 9.1866 0.00000 351 9.2081 0.00000 352 9.2304 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1086 2.00000 2 -28.1086 2.00000 3 -27.6141 2.00000 4 -27.6141 2.00000 5 -27.5553 2.00000 6 -27.5553 2.00000 7 -27.5487 2.00000 8 -27.5487 2.00000 9 -23.5780 2.00000 10 -23.5696 2.00000 11 -23.5044 2.00000 12 -23.4992 2.00000 13 -23.0413 2.00000 14 -23.0351 2.00000 15 -22.9829 2.00000 16 -22.9797 2.00000 17 -19.9168 2.00000 18 -19.9065 2.00000 19 -19.8483 2.00000 20 -19.8387 2.00000 21 -19.8004 2.00000 22 -19.7994 2.00000 23 -19.7624 2.00000 24 -19.7267 2.00000 25 -19.6784 2.00000 26 -19.6782 2.00000 27 -19.6667 2.00000 28 -19.6366 2.00000 29 -19.6358 2.00000 30 -19.6268 2.00000 31 -19.5844 2.00000 32 -19.5773 2.00000 33 -19.5603 2.00000 34 -19.5591 2.00000 35 -19.5398 2.00000 36 -19.4997 2.00000 37 -19.3696 2.00000 38 -19.3536 2.00000 39 -19.3233 2.00000 40 -19.3118 2.00000 41 -19.3103 2.00000 42 -19.3059 2.00000 43 -19.2528 2.00000 44 -19.2477 2.00000 45 -19.2471 2.00000 46 -19.2332 2.00000 47 -19.1996 2.00000 48 -19.1932 2.00000 49 -19.1494 2.00000 50 -19.1434 2.00000 51 -18.9035 2.00000 52 -18.8608 2.00000 53 -18.8402 2.00000 54 -18.8205 2.00000 55 -18.8094 2.00000 56 -18.7959 2.00000 57 -18.7723 2.00000 58 -18.7702 2.00000 59 -18.7391 2.00000 60 -18.7294 2.00000 61 -18.6881 2.00000 62 -18.6734 2.00000 63 -13.4682 2.00000 64 -13.4675 2.00000 65 -13.1377 2.00000 66 -13.1347 2.00000 67 -12.9008 2.00000 68 -12.9003 2.00000 69 -12.7591 2.00000 70 -12.7586 2.00000 71 -11.6298 2.00000 72 -11.6293 2.00000 73 -11.6072 2.00000 74 -11.6063 2.00000 75 -11.5706 2.00000 76 -11.5705 2.00000 77 -11.1698 2.00000 78 -11.1696 2.00000 79 -11.1473 2.00000 80 -11.1470 2.00000 81 -11.1255 2.00000 82 -11.1247 2.00000 83 -11.1204 2.00000 84 -11.1192 2.00000 85 -11.0958 2.00000 86 -11.0955 2.00000 87 -11.0759 2.00000 88 -11.0758 2.00000 89 -11.0500 2.00000 90 -11.0497 2.00000 91 -11.0467 2.00000 92 -11.0466 2.00000 93 -11.0354 2.00000 94 -11.0354 2.00000 95 -9.5810 2.00000 96 -9.4129 2.00000 97 -9.3442 2.00000 98 -9.1889 2.00000 99 -8.9435 2.00000 100 -8.7924 2.00000 101 -8.7328 2.00000 102 -8.6146 2.00000 103 -8.0388 2.00000 104 -8.0119 2.00000 105 -7.7960 2.00000 106 -7.7727 2.00000 107 -7.7314 2.00000 108 -7.7138 2.00000 109 -7.6947 2.00000 110 -7.6344 2.00000 111 -7.6123 2.00000 112 -7.5476 2.00000 113 -7.5419 2.00000 114 -7.5247 2.00000 115 -7.4661 2.00000 116 -7.4345 2.00000 117 -7.4151 2.00000 118 -7.4068 2.00000 119 -7.3827 2.00000 120 -7.3231 2.00000 121 -7.2632 2.00000 122 -7.2105 2.00000 123 -7.1721 2.00000 124 -7.1448 2.00000 125 -7.0517 2.00000 126 -7.0149 2.00000 127 -6.9667 2.00000 128 -6.9634 2.00000 129 -6.7916 2.00000 130 -6.7242 2.00000 131 -6.6792 2.00000 132 -6.6704 2.00000 133 -6.6448 2.00000 134 -6.6090 2.00000 135 -6.5667 2.00000 136 -6.5540 2.00000 137 -6.4361 2.00000 138 -6.3433 2.00000 139 -6.2792 2.00000 140 -6.2521 2.00000 141 -6.2486 2.00000 142 -6.1197 2.00000 143 -6.1109 2.00000 144 -6.1072 2.00000 145 -5.9084 2.00000 146 -5.8833 2.00000 147 -5.7075 2.00000 148 -5.6850 2.00000 149 -5.4245 2.00000 150 -5.4054 2.00000 151 -5.2591 2.00000 152 -5.1992 2.00000 153 -5.0049 2.00000 154 -4.9830 2.00000 155 -4.8715 2.00000 156 -4.8302 2.00000 157 -4.7588 2.00000 158 -4.7334 2.00000 159 -4.7164 2.00000 160 -4.6576 2.00000 161 -4.6345 2.00000 162 -4.5515 2.00000 163 -4.4962 2.00000 164 -4.4915 2.00000 165 -4.3564 2.00000 166 -4.3449 2.00000 167 -4.1527 2.00000 168 -4.1228 2.00000 169 -3.9164 2.00000 170 -3.8077 2.00000 171 -3.7859 2.00000 172 -3.7626 2.00000 173 -3.6938 2.00000 174 -3.6842 2.00000 175 -3.6170 2.00000 176 -3.5786 2.00000 177 -3.4780 2.00000 178 -3.4730 2.00000 179 -3.4539 2.00000 180 -3.4076 2.00000 181 -3.3302 2.00000 182 -3.2906 2.00000 183 -3.2643 2.00000 184 -3.2464 2.00000 185 -3.1977 2.00000 186 -3.1974 2.00000 187 -3.1751 2.00000 188 -3.1485 2.00000 189 -3.1443 2.00000 190 -3.1007 2.00000 191 -3.0775 2.00000 192 -3.0113 2.00000 193 -2.9591 2.00000 194 -2.9394 2.00000 195 -2.9268 2.00000 196 -2.8552 2.00000 197 -2.8344 2.00000 198 -2.7827 2.00000 199 -2.7540 2.00000 200 -2.7484 2.00000 201 -2.7454 2.00000 202 -2.6926 2.00000 203 -2.5287 2.00000 204 -2.5180 2.00000 205 -2.5112 2.00000 206 -2.4993 2.00000 207 -2.4796 2.00000 208 -2.4767 2.00000 209 -2.3872 2.00000 210 -2.3477 2.00000 211 -2.3245 2.00000 212 -2.3187 2.00000 213 -2.2746 2.00000 214 -2.2485 2.00000 215 -2.2413 2.00000 216 -2.2046 2.00000 217 -2.1469 2.00000 218 -2.1246 2.00000 219 -1.9855 2.00000 220 -1.9682 2.00000 221 -1.9484 2.00000 222 -1.9430 2.00000 223 -1.8395 2.00000 224 -1.8212 2.00000 225 -1.7862 2.00000 226 -1.7709 2.00000 227 -1.7125 2.00000 228 -1.6810 2.00000 229 -1.6568 2.00000 230 -1.6536 2.00000 231 -1.5766 2.00000 232 -1.5712 2.00000 233 -1.5701 2.00000 234 -1.5111 2.00000 235 -1.4717 2.00000 236 -1.4090 2.00000 237 -1.3991 2.00000 238 -1.3823 2.00000 239 -1.3554 2.00000 240 -1.3485 2.00000 241 -1.3434 2.00000 242 -1.3242 2.00000 243 -1.2828 2.00000 244 -1.2684 2.00000 245 -1.2534 2.00000 246 -1.2487 2.00000 247 -1.1973 2.00000 248 -1.1934 2.00000 249 -1.1767 2.00000 250 -1.1238 2.00000 251 -1.1021 2.00000 252 -1.1020 2.00000 253 -1.0822 2.00000 254 -1.0620 2.00000 255 -1.0471 2.00000 256 -0.9866 2.00000 257 -0.9690 2.00000 258 -0.9415 2.00000 259 -0.9366 2.00000 260 -0.9220 2.00000 261 -0.9114 2.00000 262 -0.9027 2.00000 263 -0.8894 2.00000 264 -0.8814 2.00000 265 -0.8117 2.00000 266 -0.8087 2.00000 267 -0.7864 2.00000 268 -0.7275 2.00000 269 -0.6977 2.00000 270 -0.6622 2.00000 271 -0.6560 2.00000 272 -0.6416 2.00000 273 -0.6317 2.00000 274 -0.6198 2.00000 275 -0.5717 2.00000 276 -0.5673 2.00000 277 -0.5163 2.00000 278 -0.3948 2.00000 279 -0.3817 2.00000 280 -0.3564 2.00000 281 5.0261 0.00000 282 5.1378 0.00000 283 6.0997 0.00000 284 6.1431 0.00000 285 6.5089 0.00000 286 6.5315 0.00000 287 6.5466 0.00000 288 6.7538 0.00000 289 6.9262 0.00000 290 7.0694 0.00000 291 7.0761 0.00000 292 7.1269 0.00000 293 7.2466 0.00000 294 7.2682 0.00000 295 7.3052 0.00000 296 7.3644 0.00000 297 7.3897 0.00000 298 7.5413 0.00000 299 7.5421 0.00000 300 7.6011 0.00000 301 7.6374 0.00000 302 7.6731 0.00000 303 7.7404 0.00000 304 7.7544 0.00000 305 7.8005 0.00000 306 7.8016 0.00000 307 7.8449 0.00000 308 7.8857 0.00000 309 7.8996 0.00000 310 7.9140 0.00000 311 7.9552 0.00000 312 7.9604 0.00000 313 8.0288 0.00000 314 8.0313 0.00000 315 8.0636 0.00000 316 8.0817 0.00000 317 8.1634 0.00000 318 8.1894 0.00000 319 8.2096 0.00000 320 8.2543 0.00000 321 8.2679 0.00000 322 8.2893 0.00000 323 8.3432 0.00000 324 8.3467 0.00000 325 8.3740 0.00000 326 8.4069 0.00000 327 8.4192 0.00000 328 8.4397 0.00000 329 8.5027 0.00000 330 8.5347 0.00000 331 8.5821 0.00000 332 8.5858 0.00000 333 8.6456 0.00000 334 8.7321 0.00000 335 8.7348 0.00000 336 8.8218 0.00000 337 8.8262 0.00000 338 8.8464 0.00000 339 8.8596 0.00000 340 8.9351 0.00000 341 8.9593 0.00000 342 8.9597 0.00000 343 8.9853 0.00000 344 8.9962 0.00000 345 9.0371 0.00000 346 9.0666 0.00000 347 9.1411 0.00000 348 9.1664 0.00000 349 9.2025 0.00000 350 9.2218 0.00000 351 9.2286 0.00000 352 9.2472 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1086 2.00000 2 -28.1086 2.00000 3 -27.6142 2.00000 4 -27.6140 2.00000 5 -27.5554 2.00000 6 -27.5553 2.00000 7 -27.5487 2.00000 8 -27.5487 2.00000 9 -23.5772 2.00000 10 -23.5704 2.00000 11 -23.5053 2.00000 12 -23.4984 2.00000 13 -23.0419 2.00000 14 -23.0346 2.00000 15 -22.9823 2.00000 16 -22.9803 2.00000 17 -19.9238 2.00000 18 -19.8973 2.00000 19 -19.8489 2.00000 20 -19.8386 2.00000 21 -19.8022 2.00000 22 -19.7993 2.00000 23 -19.7589 2.00000 24 -19.7323 2.00000 25 -19.6843 2.00000 26 -19.6696 2.00000 27 -19.6647 2.00000 28 -19.6364 2.00000 29 -19.6361 2.00000 30 -19.6331 2.00000 31 -19.5837 2.00000 32 -19.5769 2.00000 33 -19.5603 2.00000 34 -19.5580 2.00000 35 -19.5407 2.00000 36 -19.4987 2.00000 37 -19.3669 2.00000 38 -19.3547 2.00000 39 -19.3258 2.00000 40 -19.3140 2.00000 41 -19.3079 2.00000 42 -19.3045 2.00000 43 -19.2512 2.00000 44 -19.2505 2.00000 45 -19.2416 2.00000 46 -19.2398 2.00000 47 -19.2028 2.00000 48 -19.1867 2.00000 49 -19.1478 2.00000 50 -19.1468 2.00000 51 -18.9032 2.00000 52 -18.8615 2.00000 53 -18.8400 2.00000 54 -18.8214 2.00000 55 -18.8092 2.00000 56 -18.7952 2.00000 57 -18.7725 2.00000 58 -18.7697 2.00000 59 -18.7394 2.00000 60 -18.7293 2.00000 61 -18.6885 2.00000 62 -18.6733 2.00000 63 -13.4690 2.00000 64 -13.4668 2.00000 65 -13.1379 2.00000 66 -13.1344 2.00000 67 -12.9016 2.00000 68 -12.8994 2.00000 69 -12.7606 2.00000 70 -12.7571 2.00000 71 -11.6305 2.00000 72 -11.6290 2.00000 73 -11.6071 2.00000 74 -11.6064 2.00000 75 -11.5707 2.00000 76 -11.5704 2.00000 77 -11.1725 2.00000 78 -11.1657 2.00000 79 -11.1496 2.00000 80 -11.1424 2.00000 81 -11.1299 2.00000 82 -11.1290 2.00000 83 -11.1206 2.00000 84 -11.1119 2.00000 85 -11.1003 2.00000 86 -11.0944 2.00000 87 -11.0775 2.00000 88 -11.0737 2.00000 89 -11.0515 2.00000 90 -11.0489 2.00000 91 -11.0469 2.00000 92 -11.0452 2.00000 93 -11.0362 2.00000 94 -11.0349 2.00000 95 -9.5812 2.00000 96 -9.4054 2.00000 97 -9.3466 2.00000 98 -9.1840 2.00000 99 -8.9503 2.00000 100 -8.7862 2.00000 101 -8.7844 2.00000 102 -8.5667 2.00000 103 -8.0535 2.00000 104 -7.9756 2.00000 105 -7.8069 2.00000 106 -7.8001 2.00000 107 -7.7200 2.00000 108 -7.7058 2.00000 109 -7.7042 2.00000 110 -7.6671 2.00000 111 -7.6058 2.00000 112 -7.5410 2.00000 113 -7.5039 2.00000 114 -7.4908 2.00000 115 -7.4724 2.00000 116 -7.4697 2.00000 117 -7.4269 2.00000 118 -7.3905 2.00000 119 -7.3625 2.00000 120 -7.3403 2.00000 121 -7.2662 2.00000 122 -7.2312 2.00000 123 -7.1946 2.00000 124 -7.1330 2.00000 125 -7.0669 2.00000 126 -7.0077 2.00000 127 -6.9433 2.00000 128 -6.9109 2.00000 129 -6.8693 2.00000 130 -6.7332 2.00000 131 -6.6683 2.00000 132 -6.6614 2.00000 133 -6.6485 2.00000 134 -6.5864 2.00000 135 -6.5749 2.00000 136 -6.5456 2.00000 137 -6.4161 2.00000 138 -6.3723 2.00000 139 -6.2754 2.00000 140 -6.2520 2.00000 141 -6.2450 2.00000 142 -6.1198 2.00000 143 -6.1169 2.00000 144 -6.1023 2.00000 145 -5.9185 2.00000 146 -5.8754 2.00000 147 -5.6990 2.00000 148 -5.6879 2.00000 149 -5.4590 2.00000 150 -5.3613 2.00000 151 -5.2804 2.00000 152 -5.1979 2.00000 153 -5.0335 2.00000 154 -4.9538 2.00000 155 -4.8814 2.00000 156 -4.7948 2.00000 157 -4.7266 2.00000 158 -4.7189 2.00000 159 -4.7030 2.00000 160 -4.7009 2.00000 161 -4.6503 2.00000 162 -4.5701 2.00000 163 -4.5473 2.00000 164 -4.4376 2.00000 165 -4.3612 2.00000 166 -4.3518 2.00000 167 -4.1566 2.00000 168 -4.1184 2.00000 169 -3.9328 2.00000 170 -3.7898 2.00000 171 -3.7766 2.00000 172 -3.7757 2.00000 173 -3.7141 2.00000 174 -3.6864 2.00000 175 -3.5863 2.00000 176 -3.5697 2.00000 177 -3.4874 2.00000 178 -3.4828 2.00000 179 -3.4290 2.00000 180 -3.4169 2.00000 181 -3.3465 2.00000 182 -3.2979 2.00000 183 -3.2507 2.00000 184 -3.2458 2.00000 185 -3.2178 2.00000 186 -3.1842 2.00000 187 -3.1839 2.00000 188 -3.1589 2.00000 189 -3.1133 2.00000 190 -3.1061 2.00000 191 -3.0636 2.00000 192 -3.0573 2.00000 193 -2.9618 2.00000 194 -2.9247 2.00000 195 -2.8840 2.00000 196 -2.8464 2.00000 197 -2.8149 2.00000 198 -2.7831 2.00000 199 -2.7791 2.00000 200 -2.7703 2.00000 201 -2.7230 2.00000 202 -2.6931 2.00000 203 -2.5566 2.00000 204 -2.5240 2.00000 205 -2.5035 2.00000 206 -2.4869 2.00000 207 -2.4857 2.00000 208 -2.4495 2.00000 209 -2.3970 2.00000 210 -2.3574 2.00000 211 -2.3471 2.00000 212 -2.2909 2.00000 213 -2.2523 2.00000 214 -2.2523 2.00000 215 -2.2431 2.00000 216 -2.2143 2.00000 217 -2.1396 2.00000 218 -2.1393 2.00000 219 -2.0001 2.00000 220 -1.9792 2.00000 221 -1.9321 2.00000 222 -1.8674 2.00000 223 -1.8452 2.00000 224 -1.8339 2.00000 225 -1.8305 2.00000 226 -1.7927 2.00000 227 -1.7307 2.00000 228 -1.6801 2.00000 229 -1.6535 2.00000 230 -1.6279 2.00000 231 -1.5931 2.00000 232 -1.5768 2.00000 233 -1.5671 2.00000 234 -1.4968 2.00000 235 -1.4451 2.00000 236 -1.4381 2.00000 237 -1.3959 2.00000 238 -1.3926 2.00000 239 -1.3705 2.00000 240 -1.3448 2.00000 241 -1.3415 2.00000 242 -1.3247 2.00000 243 -1.3143 2.00000 244 -1.2637 2.00000 245 -1.2526 2.00000 246 -1.2262 2.00000 247 -1.2138 2.00000 248 -1.1939 2.00000 249 -1.1574 2.00000 250 -1.1440 2.00000 251 -1.1023 2.00000 252 -1.0705 2.00000 253 -1.0650 2.00000 254 -1.0479 2.00000 255 -1.0239 2.00000 256 -0.9928 2.00000 257 -0.9795 2.00000 258 -0.9635 2.00000 259 -0.9593 2.00000 260 -0.9300 2.00000 261 -0.9240 2.00000 262 -0.9020 2.00000 263 -0.8844 2.00000 264 -0.8588 2.00000 265 -0.8179 2.00000 266 -0.7943 2.00000 267 -0.7805 2.00000 268 -0.7301 2.00000 269 -0.6889 2.00000 270 -0.6884 2.00000 271 -0.6549 2.00000 272 -0.6381 2.00000 273 -0.6335 2.00000 274 -0.6160 2.00000 275 -0.5760 2.00000 276 -0.5634 2.00000 277 -0.5042 2.00000 278 -0.4423 2.00000 279 -0.3773 2.00000 280 -0.3254 2.00000 281 5.2354 0.00000 282 5.3546 0.00000 283 5.3930 0.00000 284 6.0227 0.00000 285 6.4730 0.00000 286 6.6219 0.00000 287 6.8245 0.00000 288 6.8289 0.00000 289 7.0056 0.00000 290 7.0949 0.00000 291 7.1192 0.00000 292 7.1446 0.00000 293 7.1774 0.00000 294 7.3553 0.00000 295 7.3555 0.00000 296 7.3679 0.00000 297 7.3897 0.00000 298 7.4518 0.00000 299 7.5770 0.00000 300 7.5818 0.00000 301 7.6388 0.00000 302 7.6787 0.00000 303 7.7005 0.00000 304 7.7166 0.00000 305 7.7786 0.00000 306 7.8088 0.00000 307 7.8418 0.00000 308 7.8532 0.00000 309 7.8869 0.00000 310 7.8929 0.00000 311 7.9485 0.00000 312 7.9579 0.00000 313 8.0271 0.00000 314 8.0318 0.00000 315 8.1121 0.00000 316 8.1229 0.00000 317 8.1644 0.00000 318 8.1816 0.00000 319 8.2059 0.00000 320 8.2111 0.00000 321 8.2324 0.00000 322 8.2625 0.00000 323 8.3732 0.00000 324 8.3931 0.00000 325 8.4013 0.00000 326 8.4303 0.00000 327 8.4611 0.00000 328 8.5013 0.00000 329 8.5048 0.00000 330 8.5357 0.00000 331 8.5648 0.00000 332 8.6225 0.00000 333 8.6968 0.00000 334 8.7401 0.00000 335 8.7514 0.00000 336 8.7615 0.00000 337 8.7812 0.00000 338 8.8111 0.00000 339 8.8135 0.00000 340 8.8327 0.00000 341 8.8452 0.00000 342 8.9141 0.00000 343 8.9421 0.00000 344 9.0134 0.00000 345 9.0449 0.00000 346 9.0508 0.00000 347 9.0595 0.00000 348 9.1063 0.00000 349 9.1375 0.00000 350 9.1992 0.00000 351 9.2950 0.00000 352 9.2972 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1086 2.00000 2 -28.1086 2.00000 3 -27.6142 2.00000 4 -27.6140 2.00000 5 -27.5554 2.00000 6 -27.5553 2.00000 7 -27.5487 2.00000 8 -27.5487 2.00000 9 -23.5785 2.00000 10 -23.5686 2.00000 11 -23.5035 2.00000 12 -23.5000 2.00000 13 -23.0408 2.00000 14 -23.0359 2.00000 15 -22.9836 2.00000 16 -22.9791 2.00000 17 -19.9267 2.00000 18 -19.9050 2.00000 19 -19.8480 2.00000 20 -19.8425 2.00000 21 -19.7996 2.00000 22 -19.7977 2.00000 23 -19.7652 2.00000 24 -19.7106 2.00000 25 -19.6857 2.00000 26 -19.6753 2.00000 27 -19.6526 2.00000 28 -19.6434 2.00000 29 -19.6368 2.00000 30 -19.6298 2.00000 31 -19.5821 2.00000 32 -19.5757 2.00000 33 -19.5643 2.00000 34 -19.5575 2.00000 35 -19.5511 2.00000 36 -19.4870 2.00000 37 -19.3685 2.00000 38 -19.3525 2.00000 39 -19.3224 2.00000 40 -19.3140 2.00000 41 -19.3076 2.00000 42 -19.3062 2.00000 43 -19.2571 2.00000 44 -19.2493 2.00000 45 -19.2428 2.00000 46 -19.2193 2.00000 47 -19.1966 2.00000 48 -19.1930 2.00000 49 -19.1630 2.00000 50 -19.1461 2.00000 51 -18.9036 2.00000 52 -18.8611 2.00000 53 -18.8414 2.00000 54 -18.8224 2.00000 55 -18.8102 2.00000 56 -18.7965 2.00000 57 -18.7744 2.00000 58 -18.7712 2.00000 59 -18.7384 2.00000 60 -18.7288 2.00000 61 -18.6876 2.00000 62 -18.6732 2.00000 63 -13.4735 2.00000 64 -13.4733 2.00000 65 -13.1285 2.00000 66 -13.1251 2.00000 67 -12.9036 2.00000 68 -12.9001 2.00000 69 -12.7608 2.00000 70 -12.7565 2.00000 71 -11.6303 2.00000 72 -11.6299 2.00000 73 -11.6079 2.00000 74 -11.6061 2.00000 75 -11.5719 2.00000 76 -11.5713 2.00000 77 -11.1738 2.00000 78 -11.1664 2.00000 79 -11.1498 2.00000 80 -11.1434 2.00000 81 -11.1295 2.00000 82 -11.1285 2.00000 83 -11.1216 2.00000 84 -11.1118 2.00000 85 -11.0996 2.00000 86 -11.0947 2.00000 87 -11.0774 2.00000 88 -11.0744 2.00000 89 -11.0498 2.00000 90 -11.0492 2.00000 91 -11.0479 2.00000 92 -11.0457 2.00000 93 -11.0365 2.00000 94 -11.0351 2.00000 95 -9.5612 2.00000 96 -9.3688 2.00000 97 -9.3227 2.00000 98 -9.1442 2.00000 99 -9.0060 2.00000 100 -8.8066 2.00000 101 -8.7988 2.00000 102 -8.6554 2.00000 103 -8.0273 2.00000 104 -7.9833 2.00000 105 -7.8230 2.00000 106 -7.7592 2.00000 107 -7.7494 2.00000 108 -7.7448 2.00000 109 -7.6987 2.00000 110 -7.6858 2.00000 111 -7.5725 2.00000 112 -7.5481 2.00000 113 -7.5267 2.00000 114 -7.5225 2.00000 115 -7.4675 2.00000 116 -7.4468 2.00000 117 -7.4325 2.00000 118 -7.3866 2.00000 119 -7.3486 2.00000 120 -7.3067 2.00000 121 -7.2935 2.00000 122 -7.2569 2.00000 123 -7.1357 2.00000 124 -7.1288 2.00000 125 -7.0525 2.00000 126 -6.9674 2.00000 127 -6.9575 2.00000 128 -6.9480 2.00000 129 -6.7785 2.00000 130 -6.7467 2.00000 131 -6.6808 2.00000 132 -6.6538 2.00000 133 -6.6442 2.00000 134 -6.6028 2.00000 135 -6.5942 2.00000 136 -6.5060 2.00000 137 -6.4500 2.00000 138 -6.3321 2.00000 139 -6.2739 2.00000 140 -6.2592 2.00000 141 -6.2387 2.00000 142 -6.1639 2.00000 143 -6.1441 2.00000 144 -6.0759 2.00000 145 -5.9064 2.00000 146 -5.8891 2.00000 147 -5.7240 2.00000 148 -5.6674 2.00000 149 -5.4388 2.00000 150 -5.3738 2.00000 151 -5.1998 2.00000 152 -5.1933 2.00000 153 -5.0532 2.00000 154 -4.9690 2.00000 155 -4.9378 2.00000 156 -4.8010 2.00000 157 -4.7790 2.00000 158 -4.7729 2.00000 159 -4.6763 2.00000 160 -4.6583 2.00000 161 -4.6135 2.00000 162 -4.5885 2.00000 163 -4.5266 2.00000 164 -4.4356 2.00000 165 -4.3251 2.00000 166 -4.2833 2.00000 167 -4.2280 2.00000 168 -4.1964 2.00000 169 -3.8858 2.00000 170 -3.8682 2.00000 171 -3.8134 2.00000 172 -3.7693 2.00000 173 -3.6770 2.00000 174 -3.6703 2.00000 175 -3.6025 2.00000 176 -3.5528 2.00000 177 -3.4136 2.00000 178 -3.3727 2.00000 179 -3.3383 2.00000 180 -3.3241 2.00000 181 -3.2865 2.00000 182 -3.2745 2.00000 183 -3.2578 2.00000 184 -3.2306 2.00000 185 -3.2106 2.00000 186 -3.1935 2.00000 187 -3.1745 2.00000 188 -3.1690 2.00000 189 -3.1542 2.00000 190 -3.1421 2.00000 191 -3.0637 2.00000 192 -3.0574 2.00000 193 -3.0213 2.00000 194 -3.0150 2.00000 195 -2.8883 2.00000 196 -2.8569 2.00000 197 -2.8498 2.00000 198 -2.8373 2.00000 199 -2.8208 2.00000 200 -2.7652 2.00000 201 -2.7237 2.00000 202 -2.6848 2.00000 203 -2.5729 2.00000 204 -2.5697 2.00000 205 -2.5682 2.00000 206 -2.5560 2.00000 207 -2.4857 2.00000 208 -2.4854 2.00000 209 -2.3673 2.00000 210 -2.3405 2.00000 211 -2.2834 2.00000 212 -2.2778 2.00000 213 -2.2757 2.00000 214 -2.2441 2.00000 215 -2.2244 2.00000 216 -2.2164 2.00000 217 -2.1795 2.00000 218 -2.0926 2.00000 219 -1.9911 2.00000 220 -1.9509 2.00000 221 -1.8699 2.00000 222 -1.8679 2.00000 223 -1.8218 2.00000 224 -1.7999 2.00000 225 -1.7987 2.00000 226 -1.7544 2.00000 227 -1.7531 2.00000 228 -1.6894 2.00000 229 -1.6353 2.00000 230 -1.6168 2.00000 231 -1.5879 2.00000 232 -1.5735 2.00000 233 -1.5611 2.00000 234 -1.5311 2.00000 235 -1.4607 2.00000 236 -1.4598 2.00000 237 -1.4256 2.00000 238 -1.3742 2.00000 239 -1.3685 2.00000 240 -1.3328 2.00000 241 -1.3226 2.00000 242 -1.3085 2.00000 243 -1.2765 2.00000 244 -1.2761 2.00000 245 -1.2698 2.00000 246 -1.2303 2.00000 247 -1.2288 2.00000 248 -1.2008 2.00000 249 -1.1489 2.00000 250 -1.1261 2.00000 251 -1.1011 2.00000 252 -1.0731 2.00000 253 -1.0619 2.00000 254 -1.0618 2.00000 255 -1.0433 2.00000 256 -1.0105 2.00000 257 -0.9945 2.00000 258 -0.9814 2.00000 259 -0.9787 2.00000 260 -0.9719 2.00000 261 -0.9004 2.00000 262 -0.8944 2.00000 263 -0.8938 2.00000 264 -0.8915 2.00000 265 -0.8325 2.00000 266 -0.8277 2.00000 267 -0.7848 2.00000 268 -0.7358 2.00000 269 -0.7267 2.00000 270 -0.6665 2.00000 271 -0.6654 2.00000 272 -0.6427 2.00000 273 -0.6225 2.00000 274 -0.6115 2.00000 275 -0.5795 2.00000 276 -0.5547 2.00000 277 -0.4726 2.00000 278 -0.4634 2.00000 279 -0.3730 2.00000 280 -0.3284 2.00000 281 5.1944 0.00000 282 5.4514 0.00000 283 6.1969 0.00000 284 6.2272 0.00000 285 6.3111 0.00000 286 6.3340 0.00000 287 6.6778 0.00000 288 6.6955 0.00000 289 6.8115 0.00000 290 6.8256 0.00000 291 7.0302 0.00000 292 7.0841 0.00000 293 7.1605 0.00000 294 7.1875 0.00000 295 7.1923 0.00000 296 7.2807 0.00000 297 7.2933 0.00000 298 7.3941 0.00000 299 7.5217 0.00000 300 7.6016 0.00000 301 7.6269 0.00000 302 7.6491 0.00000 303 7.6785 0.00000 304 7.7315 0.00000 305 7.7729 0.00000 306 7.8721 0.00000 307 7.8929 0.00000 308 7.9256 0.00000 309 7.9316 0.00000 310 7.9833 0.00000 311 7.9998 0.00000 312 8.0581 0.00000 313 8.0586 0.00000 314 8.0888 0.00000 315 8.1065 0.00000 316 8.1082 0.00000 317 8.1852 0.00000 318 8.1884 0.00000 319 8.2412 0.00000 320 8.2596 0.00000 321 8.2663 0.00000 322 8.2930 0.00000 323 8.3174 0.00000 324 8.3566 0.00000 325 8.4617 0.00000 326 8.4797 0.00000 327 8.5376 0.00000 328 8.5547 0.00000 329 8.5678 0.00000 330 8.6003 0.00000 331 8.6362 0.00000 332 8.6901 0.00000 333 8.7127 0.00000 334 8.7377 0.00000 335 8.7458 0.00000 336 8.7485 0.00000 337 8.8366 0.00000 338 8.8824 0.00000 339 8.9200 0.00000 340 8.9450 0.00000 341 8.9838 0.00000 342 8.9949 0.00000 343 9.0026 0.00000 344 9.0190 0.00000 345 9.0237 0.00000 346 9.1181 0.00000 347 9.1347 0.00000 348 9.1570 0.00000 349 9.1698 0.00000 350 9.1896 0.00000 351 9.2132 0.00000 352 9.2669 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1086 2.00000 2 -28.1086 2.00000 3 -27.6141 2.00000 4 -27.6141 2.00000 5 -27.5553 2.00000 6 -27.5553 2.00000 7 -27.5487 2.00000 8 -27.5487 2.00000 9 -23.5778 2.00000 10 -23.5694 2.00000 11 -23.5044 2.00000 12 -23.4991 2.00000 13 -23.0415 2.00000 14 -23.0353 2.00000 15 -22.9830 2.00000 16 -22.9798 2.00000 17 -19.9218 2.00000 18 -19.9109 2.00000 19 -19.8458 2.00000 20 -19.8422 2.00000 21 -19.8006 2.00000 22 -19.8006 2.00000 23 -19.7597 2.00000 24 -19.7218 2.00000 25 -19.6813 2.00000 26 -19.6705 2.00000 27 -19.6510 2.00000 28 -19.6433 2.00000 29 -19.6354 2.00000 30 -19.6338 2.00000 31 -19.5903 2.00000 32 -19.5738 2.00000 33 -19.5600 2.00000 34 -19.5586 2.00000 35 -19.5511 2.00000 36 -19.4869 2.00000 37 -19.3673 2.00000 38 -19.3533 2.00000 39 -19.3232 2.00000 40 -19.3108 2.00000 41 -19.3105 2.00000 42 -19.3054 2.00000 43 -19.2528 2.00000 44 -19.2490 2.00000 45 -19.2475 2.00000 46 -19.2236 2.00000 47 -19.1990 2.00000 48 -19.1868 2.00000 49 -19.1595 2.00000 50 -19.1499 2.00000 51 -18.9042 2.00000 52 -18.8610 2.00000 53 -18.8415 2.00000 54 -18.8228 2.00000 55 -18.8104 2.00000 56 -18.7959 2.00000 57 -18.7736 2.00000 58 -18.7715 2.00000 59 -18.7389 2.00000 60 -18.7289 2.00000 61 -18.6879 2.00000 62 -18.6732 2.00000 63 -13.4740 2.00000 64 -13.4728 2.00000 65 -13.1285 2.00000 66 -13.1250 2.00000 67 -12.9021 2.00000 68 -12.9016 2.00000 69 -12.7586 2.00000 70 -12.7584 2.00000 71 -11.6306 2.00000 72 -11.6301 2.00000 73 -11.6074 2.00000 74 -11.6066 2.00000 75 -11.5717 2.00000 76 -11.5715 2.00000 77 -11.1708 2.00000 78 -11.1706 2.00000 79 -11.1473 2.00000 80 -11.1470 2.00000 81 -11.1258 2.00000 82 -11.1250 2.00000 83 -11.1211 2.00000 84 -11.1199 2.00000 85 -11.0959 2.00000 86 -11.0957 2.00000 87 -11.0763 2.00000 88 -11.0760 2.00000 89 -11.0491 2.00000 90 -11.0489 2.00000 91 -11.0476 2.00000 92 -11.0475 2.00000 93 -11.0358 2.00000 94 -11.0355 2.00000 95 -9.5605 2.00000 96 -9.3694 2.00000 97 -9.3234 2.00000 98 -9.1451 2.00000 99 -8.9968 2.00000 100 -8.8167 2.00000 101 -8.8000 2.00000 102 -8.6520 2.00000 103 -8.0089 2.00000 104 -7.9972 2.00000 105 -7.8180 2.00000 106 -7.7765 2.00000 107 -7.7544 2.00000 108 -7.7234 2.00000 109 -7.6883 2.00000 110 -7.6440 2.00000 111 -7.6351 2.00000 112 -7.5791 2.00000 113 -7.5298 2.00000 114 -7.5194 2.00000 115 -7.4632 2.00000 116 -7.4237 2.00000 117 -7.4208 2.00000 118 -7.3951 2.00000 119 -7.3474 2.00000 120 -7.3260 2.00000 121 -7.2766 2.00000 122 -7.2463 2.00000 123 -7.1420 2.00000 124 -7.1229 2.00000 125 -7.0752 2.00000 126 -6.9495 2.00000 127 -6.9414 2.00000 128 -6.9305 2.00000 129 -6.8222 2.00000 130 -6.7492 2.00000 131 -6.7059 2.00000 132 -6.6674 2.00000 133 -6.6376 2.00000 134 -6.5842 2.00000 135 -6.5799 2.00000 136 -6.5149 2.00000 137 -6.4301 2.00000 138 -6.3048 2.00000 139 -6.2988 2.00000 140 -6.2546 2.00000 141 -6.2440 2.00000 142 -6.1602 2.00000 143 -6.1558 2.00000 144 -6.0756 2.00000 145 -5.9069 2.00000 146 -5.8891 2.00000 147 -5.7047 2.00000 148 -5.6880 2.00000 149 -5.4091 2.00000 150 -5.3838 2.00000 151 -5.2252 2.00000 152 -5.1984 2.00000 153 -5.0266 2.00000 154 -5.0164 2.00000 155 -4.8676 2.00000 156 -4.8299 2.00000 157 -4.7689 2.00000 158 -4.7241 2.00000 159 -4.7230 2.00000 160 -4.6759 2.00000 161 -4.6104 2.00000 162 -4.5843 2.00000 163 -4.4959 2.00000 164 -4.4817 2.00000 165 -4.3245 2.00000 166 -4.2891 2.00000 167 -4.2366 2.00000 168 -4.1894 2.00000 169 -3.8953 2.00000 170 -3.8649 2.00000 171 -3.8172 2.00000 172 -3.7608 2.00000 173 -3.6744 2.00000 174 -3.6696 2.00000 175 -3.5945 2.00000 176 -3.5442 2.00000 177 -3.4024 2.00000 178 -3.3984 2.00000 179 -3.3333 2.00000 180 -3.3304 2.00000 181 -3.3051 2.00000 182 -3.2782 2.00000 183 -3.2569 2.00000 184 -3.2326 2.00000 185 -3.2290 2.00000 186 -3.1818 2.00000 187 -3.1700 2.00000 188 -3.1502 2.00000 189 -3.1271 2.00000 190 -3.1259 2.00000 191 -3.0838 2.00000 192 -3.0366 2.00000 193 -3.0296 2.00000 194 -3.0155 2.00000 195 -2.8883 2.00000 196 -2.8473 2.00000 197 -2.8284 2.00000 198 -2.8274 2.00000 199 -2.7987 2.00000 200 -2.7878 2.00000 201 -2.7303 2.00000 202 -2.7253 2.00000 203 -2.5799 2.00000 204 -2.5764 2.00000 205 -2.5644 2.00000 206 -2.5576 2.00000 207 -2.4858 2.00000 208 -2.4831 2.00000 209 -2.3421 2.00000 210 -2.3112 2.00000 211 -2.3036 2.00000 212 -2.2966 2.00000 213 -2.2647 2.00000 214 -2.2363 2.00000 215 -2.2327 2.00000 216 -2.2315 2.00000 217 -2.1753 2.00000 218 -2.1103 2.00000 219 -1.9992 2.00000 220 -1.9504 2.00000 221 -1.8753 2.00000 222 -1.8517 2.00000 223 -1.8379 2.00000 224 -1.8120 2.00000 225 -1.7906 2.00000 226 -1.7550 2.00000 227 -1.7410 2.00000 228 -1.7083 2.00000 229 -1.6358 2.00000 230 -1.6289 2.00000 231 -1.5851 2.00000 232 -1.5722 2.00000 233 -1.5322 2.00000 234 -1.5210 2.00000 235 -1.4714 2.00000 236 -1.4492 2.00000 237 -1.4244 2.00000 238 -1.3799 2.00000 239 -1.3571 2.00000 240 -1.3466 2.00000 241 -1.3381 2.00000 242 -1.2939 2.00000 243 -1.2741 2.00000 244 -1.2697 2.00000 245 -1.2688 2.00000 246 -1.2403 2.00000 247 -1.2179 2.00000 248 -1.1898 2.00000 249 -1.1867 2.00000 250 -1.1124 2.00000 251 -1.1044 2.00000 252 -1.0977 2.00000 253 -1.0528 2.00000 254 -1.0480 2.00000 255 -1.0440 2.00000 256 -1.0227 2.00000 257 -1.0054 2.00000 258 -0.9662 2.00000 259 -0.9638 2.00000 260 -0.9484 2.00000 261 -0.9187 2.00000 262 -0.9107 2.00000 263 -0.8961 2.00000 264 -0.8893 2.00000 265 -0.8125 2.00000 266 -0.8101 2.00000 267 -0.7848 2.00000 268 -0.7309 2.00000 269 -0.7218 2.00000 270 -0.6680 2.00000 271 -0.6652 2.00000 272 -0.6440 2.00000 273 -0.6350 2.00000 274 -0.6222 2.00000 275 -0.5730 2.00000 276 -0.5668 2.00000 277 -0.5209 2.00000 278 -0.3927 2.00000 279 -0.3778 2.00000 280 -0.3552 2.00000 281 5.3870 0.00000 282 5.6490 0.00000 283 5.7522 0.00000 284 5.8855 0.00000 285 6.4167 0.00000 286 6.4495 0.00000 287 6.5847 0.00000 288 6.6412 0.00000 289 6.8563 0.00000 290 6.9089 0.00000 291 7.0512 0.00000 292 7.1276 0.00000 293 7.1872 0.00000 294 7.2110 0.00000 295 7.2441 0.00000 296 7.3699 0.00000 297 7.4110 0.00000 298 7.4677 0.00000 299 7.4983 0.00000 300 7.5753 0.00000 301 7.5955 0.00000 302 7.6541 0.00000 303 7.7034 0.00000 304 7.7633 0.00000 305 7.8343 0.00000 306 7.8482 0.00000 307 7.8651 0.00000 308 7.8785 0.00000 309 7.9348 0.00000 310 7.9398 0.00000 311 7.9646 0.00000 312 7.9690 0.00000 313 8.0554 0.00000 314 8.0695 0.00000 315 8.1050 0.00000 316 8.1084 0.00000 317 8.1332 0.00000 318 8.1459 0.00000 319 8.2444 0.00000 320 8.2707 0.00000 321 8.3366 0.00000 322 8.3523 0.00000 323 8.3777 0.00000 324 8.3785 0.00000 325 8.4004 0.00000 326 8.4636 0.00000 327 8.5021 0.00000 328 8.5254 0.00000 329 8.5804 0.00000 330 8.5881 0.00000 331 8.6091 0.00000 332 8.6252 0.00000 333 8.6742 0.00000 334 8.7245 0.00000 335 8.7310 0.00000 336 8.7602 0.00000 337 8.8281 0.00000 338 8.8476 0.00000 339 8.9211 0.00000 340 8.9383 0.00000 341 8.9585 0.00000 342 9.0006 0.00000 343 9.0121 0.00000 344 9.0276 0.00000 345 9.0741 0.00000 346 9.1031 0.00000 347 9.1242 0.00000 348 9.1287 0.00000 349 9.2189 0.00000 350 9.2214 0.00000 351 9.2308 0.00000 352 9.2836 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1086 2.00000 2 -28.1086 2.00000 3 -27.6142 2.00000 4 -27.6140 2.00000 5 -27.5554 2.00000 6 -27.5553 2.00000 7 -27.5487 2.00000 8 -27.5487 2.00000 9 -23.5770 2.00000 10 -23.5702 2.00000 11 -23.5053 2.00000 12 -23.4984 2.00000 13 -23.0420 2.00000 14 -23.0347 2.00000 15 -22.9825 2.00000 16 -22.9804 2.00000 17 -19.9282 2.00000 18 -19.9022 2.00000 19 -19.8462 2.00000 20 -19.8420 2.00000 21 -19.8058 2.00000 22 -19.7975 2.00000 23 -19.7547 2.00000 24 -19.7304 2.00000 25 -19.6800 2.00000 26 -19.6615 2.00000 27 -19.6514 2.00000 28 -19.6512 2.00000 29 -19.6357 2.00000 30 -19.6347 2.00000 31 -19.5875 2.00000 32 -19.5725 2.00000 33 -19.5593 2.00000 34 -19.5586 2.00000 35 -19.5542 2.00000 36 -19.4866 2.00000 37 -19.3648 2.00000 38 -19.3541 2.00000 39 -19.3253 2.00000 40 -19.3139 2.00000 41 -19.3064 2.00000 42 -19.3049 2.00000 43 -19.2525 2.00000 44 -19.2494 2.00000 45 -19.2443 2.00000 46 -19.2309 2.00000 47 -19.2002 2.00000 48 -19.1800 2.00000 49 -19.1575 2.00000 50 -19.1540 2.00000 51 -18.9035 2.00000 52 -18.8620 2.00000 53 -18.8416 2.00000 54 -18.8234 2.00000 55 -18.8106 2.00000 56 -18.7952 2.00000 57 -18.7728 2.00000 58 -18.7716 2.00000 59 -18.7390 2.00000 60 -18.7289 2.00000 61 -18.6882 2.00000 62 -18.6731 2.00000 63 -13.4747 2.00000 64 -13.4721 2.00000 65 -13.1285 2.00000 66 -13.1248 2.00000 67 -12.9031 2.00000 68 -12.9005 2.00000 69 -12.7608 2.00000 70 -12.7562 2.00000 71 -11.6309 2.00000 72 -11.6301 2.00000 73 -11.6087 2.00000 74 -11.6053 2.00000 75 -11.5718 2.00000 76 -11.5714 2.00000 77 -11.1736 2.00000 78 -11.1667 2.00000 79 -11.1502 2.00000 80 -11.1429 2.00000 81 -11.1294 2.00000 82 -11.1288 2.00000 83 -11.1209 2.00000 84 -11.1132 2.00000 85 -11.1005 2.00000 86 -11.0943 2.00000 87 -11.0776 2.00000 88 -11.0739 2.00000 89 -11.0502 2.00000 90 -11.0501 2.00000 91 -11.0475 2.00000 92 -11.0453 2.00000 93 -11.0364 2.00000 94 -11.0348 2.00000 95 -9.5566 2.00000 96 -9.3737 2.00000 97 -9.3232 2.00000 98 -9.1465 2.00000 99 -8.9901 2.00000 100 -8.8184 2.00000 101 -8.8086 2.00000 102 -8.6473 2.00000 103 -8.0218 2.00000 104 -7.9636 2.00000 105 -7.8190 2.00000 106 -7.8076 2.00000 107 -7.7518 2.00000 108 -7.7146 2.00000 109 -7.6879 2.00000 110 -7.6758 2.00000 111 -7.5939 2.00000 112 -7.5595 2.00000 113 -7.5469 2.00000 114 -7.4971 2.00000 115 -7.4681 2.00000 116 -7.4413 2.00000 117 -7.4281 2.00000 118 -7.4064 2.00000 119 -7.3579 2.00000 120 -7.3189 2.00000 121 -7.2893 2.00000 122 -7.2141 2.00000 123 -7.1637 2.00000 124 -7.1290 2.00000 125 -7.0467 2.00000 126 -6.9450 2.00000 127 -6.9405 2.00000 128 -6.9292 2.00000 129 -6.8384 2.00000 130 -6.7551 2.00000 131 -6.7022 2.00000 132 -6.6716 2.00000 133 -6.6566 2.00000 134 -6.5939 2.00000 135 -6.5577 2.00000 136 -6.5085 2.00000 137 -6.4204 2.00000 138 -6.3079 2.00000 139 -6.2910 2.00000 140 -6.2561 2.00000 141 -6.2433 2.00000 142 -6.1857 2.00000 143 -6.1363 2.00000 144 -6.0741 2.00000 145 -5.9241 2.00000 146 -5.8656 2.00000 147 -5.7151 2.00000 148 -5.6922 2.00000 149 -5.4221 2.00000 150 -5.3322 2.00000 151 -5.2585 2.00000 152 -5.1942 2.00000 153 -5.0544 2.00000 154 -5.0026 2.00000 155 -4.9044 2.00000 156 -4.7842 2.00000 157 -4.7408 2.00000 158 -4.7248 2.00000 159 -4.7124 2.00000 160 -4.6910 2.00000 161 -4.6160 2.00000 162 -4.5795 2.00000 163 -4.5461 2.00000 164 -4.4613 2.00000 165 -4.3166 2.00000 166 -4.2986 2.00000 167 -4.2379 2.00000 168 -4.1918 2.00000 169 -3.8983 2.00000 170 -3.8597 2.00000 171 -3.8243 2.00000 172 -3.7569 2.00000 173 -3.6837 2.00000 174 -3.6715 2.00000 175 -3.5486 2.00000 176 -3.5394 2.00000 177 -3.4244 2.00000 178 -3.4014 2.00000 179 -3.3354 2.00000 180 -3.3101 2.00000 181 -3.3027 2.00000 182 -3.2915 2.00000 183 -3.2731 2.00000 184 -3.2333 2.00000 185 -3.2135 2.00000 186 -3.1806 2.00000 187 -3.1523 2.00000 188 -3.1389 2.00000 189 -3.1264 2.00000 190 -3.1212 2.00000 191 -3.0791 2.00000 192 -3.0687 2.00000 193 -3.0564 2.00000 194 -3.0117 2.00000 195 -2.8877 2.00000 196 -2.8802 2.00000 197 -2.8299 2.00000 198 -2.7876 2.00000 199 -2.7832 2.00000 200 -2.7706 2.00000 201 -2.7323 2.00000 202 -2.7268 2.00000 203 -2.5936 2.00000 204 -2.5788 2.00000 205 -2.5623 2.00000 206 -2.5528 2.00000 207 -2.4753 2.00000 208 -2.4746 2.00000 209 -2.3868 2.00000 210 -2.3050 2.00000 211 -2.3040 2.00000 212 -2.2727 2.00000 213 -2.2612 2.00000 214 -2.2520 2.00000 215 -2.2440 2.00000 216 -2.2126 2.00000 217 -2.1579 2.00000 218 -2.1267 2.00000 219 -2.0075 2.00000 220 -1.9490 2.00000 221 -1.8790 2.00000 222 -1.8509 2.00000 223 -1.8425 2.00000 224 -1.8333 2.00000 225 -1.7840 2.00000 226 -1.7541 2.00000 227 -1.7336 2.00000 228 -1.7268 2.00000 229 -1.6319 2.00000 230 -1.6064 2.00000 231 -1.5861 2.00000 232 -1.5843 2.00000 233 -1.5387 2.00000 234 -1.5013 2.00000 235 -1.4549 2.00000 236 -1.4313 2.00000 237 -1.4283 2.00000 238 -1.3883 2.00000 239 -1.3864 2.00000 240 -1.3392 2.00000 241 -1.3285 2.00000 242 -1.3254 2.00000 243 -1.3202 2.00000 244 -1.2925 2.00000 245 -1.2490 2.00000 246 -1.2449 2.00000 247 -1.2195 2.00000 248 -1.1680 2.00000 249 -1.1588 2.00000 250 -1.1296 2.00000 251 -1.0889 2.00000 252 -1.0696 2.00000 253 -1.0690 2.00000 254 -1.0550 2.00000 255 -1.0179 2.00000 256 -0.9936 2.00000 257 -0.9898 2.00000 258 -0.9740 2.00000 259 -0.9658 2.00000 260 -0.9480 2.00000 261 -0.9442 2.00000 262 -0.9230 2.00000 263 -0.9041 2.00000 264 -0.8944 2.00000 265 -0.8186 2.00000 266 -0.7899 2.00000 267 -0.7822 2.00000 268 -0.7287 2.00000 269 -0.7084 2.00000 270 -0.6882 2.00000 271 -0.6638 2.00000 272 -0.6448 2.00000 273 -0.6398 2.00000 274 -0.6207 2.00000 275 -0.5807 2.00000 276 -0.5594 2.00000 277 -0.5136 2.00000 278 -0.4419 2.00000 279 -0.3670 2.00000 280 -0.3267 2.00000 281 5.4908 0.00000 282 5.6831 0.00000 283 5.8908 0.00000 284 5.8947 0.00000 285 6.1249 0.00000 286 6.1940 0.00000 287 6.3929 0.00000 288 6.7721 0.00000 289 6.9411 0.00000 290 6.9582 0.00000 291 7.1527 0.00000 292 7.1847 0.00000 293 7.2037 0.00000 294 7.2063 0.00000 295 7.3270 0.00000 296 7.3478 0.00000 297 7.4134 0.00000 298 7.4477 0.00000 299 7.5792 0.00000 300 7.5905 0.00000 301 7.6466 0.00000 302 7.6643 0.00000 303 7.7117 0.00000 304 7.7471 0.00000 305 7.7808 0.00000 306 7.8176 0.00000 307 7.8719 0.00000 308 7.8800 0.00000 309 7.9061 0.00000 310 7.9379 0.00000 311 7.9711 0.00000 312 8.0104 0.00000 313 8.0216 0.00000 314 8.0907 0.00000 315 8.1074 0.00000 316 8.1269 0.00000 317 8.1352 0.00000 318 8.1762 0.00000 319 8.1988 0.00000 320 8.2610 0.00000 321 8.2758 0.00000 322 8.3009 0.00000 323 8.3153 0.00000 324 8.3954 0.00000 325 8.4091 0.00000 326 8.4229 0.00000 327 8.5016 0.00000 328 8.5277 0.00000 329 8.5568 0.00000 330 8.6589 0.00000 331 8.6719 0.00000 332 8.6783 0.00000 333 8.7059 0.00000 334 8.7325 0.00000 335 8.7394 0.00000 336 8.8124 0.00000 337 8.8252 0.00000 338 8.8482 0.00000 339 8.8754 0.00000 340 8.9457 0.00000 341 8.9463 0.00000 342 8.9737 0.00000 343 8.9844 0.00000 344 9.0458 0.00000 345 9.0548 0.00000 346 9.0857 0.00000 347 9.1252 0.00000 348 9.1821 0.00000 349 9.2221 0.00000 350 9.2259 0.00000 351 9.2460 0.00000 352 9.2515 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.717 0.124 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.124 -2.142 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.758 0.000 -0.000 -16.511 0.000 -0.000 -0.001 -0.002 0.000 -16.759 0.001 0.000 -16.513 0.001 -0.002 -0.002 -0.000 0.001 -16.761 -0.000 0.001 -16.514 -0.000 -0.000 -16.511 0.000 -0.000 -16.261 0.000 -0.000 -0.001 -0.001 0.000 -16.513 0.001 0.000 -16.262 0.001 -0.001 -0.002 -0.000 0.001 -16.514 -0.000 0.001 -16.263 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.020 -0.030 0.000 0.020 0.031 0.000 0.000 -0.000 -0.001 0.001 -0.007 0.217 0.000 0.094 0.035 0.000 -0.081 -0.018 0.000 0.000 0.003 0.000 -0.002 0.000 0.000 3.330 0.000 0.000 -1.304 0.000 0.000 0.032 0.015 0.000 0.000 0.000 -0.020 0.094 0.000 3.317 0.029 0.000 -1.307 -0.018 0.000 0.000 0.035 -0.015 -0.010 -0.030 0.035 0.000 0.029 3.173 0.000 -0.018 -1.175 0.000 0.000 -0.024 -0.013 -0.000 0.000 0.000 -1.304 0.000 0.000 1.288 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 0.020 -0.081 0.000 -1.307 -0.018 0.000 1.306 0.008 0.000 0.000 -0.029 0.016 0.010 0.031 -0.018 0.000 -0.018 -1.175 0.000 0.008 1.186 0.000 0.000 0.019 0.012 0.003 0.000 0.000 0.032 0.000 0.000 -0.024 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 -0.000 0.003 0.000 0.035 -0.024 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.015 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.010 -0.000 0.000 0.010 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985408 Edisp (eV): -12.58381 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.32891 1156.32891 1156.32891 Ewald -5223.37011 -8179.63576 -7473.06815 0.00000 -0.00000 432.24105 Hartree 5995.61480 3906.96285 4287.37090 -0.00001 -0.00003 293.80420 E(xc) -2509.82353 -2513.72590 -2512.00540 0.00014 0.00002 1.20587 Local -9057.07695 -4191.30096 -5137.28594 0.00177 0.00005 -699.79737 n-local -688.27511 -695.93843 -691.25302 -0.01486 0.00060 -0.95533 augment 157.50817 168.61006 158.22560 -0.00137 0.00008 -1.08658 Kinetic 10183.01308 10363.08461 10225.14648 0.06214 -0.00038 -25.70228 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87171 -14.45900 -13.71114 -0.00000 0.00000 0.39515 ------------------------------------------------------------------------------------- Total 0.04755 -0.07361 -0.25177 0.00000 0.00000 0.10471 in kB 0.05102 -0.07898 -0.27013 0.00000 0.00000 0.11234 external pressure = -0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.29 direct lattice vectors reciprocal lattice vectors 19.673968142 0.000000000 -0.080627662 0.050847263 -0.062306909 0.004557180 9.836984071 8.024792231 -0.040313831 0.000000000 0.124613818 0.000000000 -0.848020051 0.000000000 9.461882474 0.000433285 0.000000000 0.105726047 length of vectors 19.674133355 12.695084528 9.499808311 0.080550375 0.124613818 0.105726935 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 0.134E-05 0.549E+02 0.130E+03 0.134E-10 -.555E+02 0.715E+00 0.000E+00 0.554E+00 0.310E-02 -.159E-06 0.265E-03 0.130E+03 -.134E-05 -.549E+02 -.130E+03 -.228E-10 0.555E+02 -.715E+00 0.000E+00 -.554E+00 -.310E-02 0.159E-06 -.265E-03 -.134E+03 -.169E-05 0.512E+02 0.133E+03 0.437E-11 -.518E+02 0.111E+01 0.339E-20 0.509E+00 -.167E-02 -.826E-07 -.289E-02 0.134E+03 0.169E-05 -.512E+02 -.133E+03 -.661E-11 0.518E+02 -.111E+01 -.339E-20 -.509E+00 0.167E-02 0.826E-07 0.289E-02 -.330E+02 -.762E+02 -.644E+02 0.326E+02 0.756E+02 0.651E+02 0.426E+00 0.596E+00 -.582E+00 0.121E-02 -.167E-02 -.131E-02 0.330E+02 -.762E+02 0.644E+02 -.326E+02 0.756E+02 -.651E+02 -.426E+00 0.596E+00 0.582E+00 -.121E-02 -.167E-02 0.131E-02 0.330E+02 0.762E+02 0.644E+02 -.326E+02 -.756E+02 -.651E+02 -.426E+00 -.596E+00 0.582E+00 -.121E-02 0.167E-02 0.131E-02 -.330E+02 0.762E+02 -.644E+02 0.326E+02 -.756E+02 0.651E+02 0.426E+00 -.596E+00 -.582E+00 0.121E-02 0.167E-02 -.131E-02 -.749E-12 0.286E-13 -.200E-11 -.307E-11 0.147E-12 -.455E-11 0.252E-27 0.000E+00 0.404E-27 0.613E-12 -.173E-12 0.478E-12 0.319E-13 0.353E-13 0.409E-13 0.157E-12 -.374E-12 0.383E-12 -.656E-27 0.000E+00 0.000E+00 0.681E-12 0.801E-12 -.431E-12 -.535E-13 -.627E-13 -.823E-14 0.112E-11 0.297E-11 -.356E-12 -.151E-27 0.000E+00 0.000E+00 0.885E-13 0.978E-12 0.986E-12 -.412E-12 -.273E-12 0.189E-11 -.755E-11 -.822E-11 0.649E-11 0.265E-27 0.000E+00 0.000E+00 0.463E-12 -.867E-14 0.613E-12 -.158E+01 0.508E+01 0.764E+01 0.153E+01 -.500E+01 -.840E+01 0.397E-01 -.638E-01 0.740E+00 0.665E-03 -.863E-03 -.106E-04 0.158E+01 0.508E+01 -.764E+01 -.153E+01 -.500E+01 0.840E+01 -.397E-01 -.638E-01 -.740E+00 -.665E-03 -.863E-03 0.106E-04 0.158E+01 -.508E+01 -.764E+01 -.153E+01 0.500E+01 0.840E+01 -.397E-01 0.638E-01 -.740E+00 -.665E-03 0.863E-03 0.106E-04 -.158E+01 -.508E+01 0.764E+01 0.153E+01 0.500E+01 -.840E+01 0.397E-01 0.638E-01 0.740E+00 0.665E-03 0.863E-03 -.106E-04 -.641E+02 -.525E+01 -.139E+01 0.633E+02 0.382E+01 0.270E+01 0.856E+00 0.145E+01 -.133E+01 0.143E-02 -.208E-02 -.281E-02 0.641E+02 -.525E+01 0.139E+01 -.633E+02 0.382E+01 -.270E+01 -.856E+00 0.145E+01 0.133E+01 -.143E-02 -.208E-02 0.281E-02 0.641E+02 0.525E+01 0.139E+01 -.633E+02 -.382E+01 -.270E+01 -.856E+00 -.145E+01 0.133E+01 -.143E-02 0.208E-02 0.281E-02 -.641E+02 0.525E+01 -.139E+01 0.633E+02 -.382E+01 0.270E+01 0.856E+00 -.145E+01 -.133E+01 0.143E-02 0.208E-02 -.281E-02 0.390E+02 0.513E+01 0.757E+01 -.412E+02 -.503E+01 -.682E+01 0.214E+01 -.773E-01 -.751E+00 0.130E-02 0.996E-03 -.281E-02 -.390E+02 0.513E+01 -.757E+01 0.412E+02 -.503E+01 0.682E+01 -.214E+01 -.773E-01 0.751E+00 -.130E-02 0.996E-03 0.281E-02 -.390E+02 -.513E+01 -.757E+01 0.412E+02 0.503E+01 0.682E+01 -.214E+01 0.773E-01 0.751E+00 -.130E-02 -.996E-03 0.281E-02 0.390E+02 -.513E+01 0.757E+01 -.412E+02 0.503E+01 -.682E+01 0.214E+01 0.773E-01 -.751E+00 0.130E-02 -.996E-03 -.281E-02 0.281E+02 -.580E-05 -.579E+02 -.286E+02 -.404E-11 0.581E+02 0.489E+00 0.000E+00 -.266E+00 -.100E-02 -.109E-06 0.123E-02 -.281E+02 0.580E-05 0.579E+02 0.286E+02 0.197E-11 -.581E+02 -.489E+00 0.000E+00 0.266E+00 0.100E-02 0.109E-06 -.123E-02 0.155E+02 -.216E-05 0.829E+02 -.156E+02 0.427E-12 -.835E+02 0.154E+00 -.108E-18 0.611E+00 -.444E-02 0.255E-06 -.197E-02 -.155E+02 0.216E-05 -.829E+02 0.156E+02 -.850E-11 0.835E+02 -.154E+00 0.108E-18 -.611E+00 0.444E-02 -.255E-06 0.197E-02 0.227E+02 -.833E+02 0.312E+02 -.229E+02 0.836E+02 -.316E+02 0.259E+00 -.172E+00 0.394E+00 0.533E-03 0.588E-03 0.110E-02 -.227E+02 -.833E+02 -.312E+02 0.229E+02 0.836E+02 0.316E+02 -.259E+00 -.172E+00 -.394E+00 -.533E-03 0.588E-03 -.110E-02 -.227E+02 0.833E+02 -.312E+02 0.229E+02 -.836E+02 0.316E+02 -.259E+00 0.172E+00 -.394E+00 -.533E-03 -.588E-03 -.110E-02 0.227E+02 0.833E+02 0.312E+02 -.229E+02 -.836E+02 -.316E+02 0.259E+00 0.172E+00 0.394E+00 0.533E-03 -.588E-03 0.110E-02 0.315E+02 -.206E+03 0.101E+03 -.417E+02 0.240E+03 -.120E+03 0.103E+02 -.348E+02 0.197E+02 -.329E-04 -.244E-02 0.185E-02 -.315E+02 -.206E+03 -.101E+03 0.417E+02 0.240E+03 0.120E+03 -.103E+02 -.348E+02 -.197E+02 0.323E-04 -.244E-02 -.185E-02 -.315E+02 0.206E+03 -.101E+03 0.417E+02 -.240E+03 0.120E+03 -.103E+02 0.348E+02 -.197E+02 0.329E-04 0.244E-02 -.185E-02 0.315E+02 0.206E+03 0.101E+03 -.417E+02 -.240E+03 -.120E+03 0.103E+02 0.348E+02 0.197E+02 -.323E-04 0.244E-02 0.185E-02 -.366E+01 0.218E+03 0.126E+03 -.597E+01 -.253E+03 -.148E+03 0.966E+01 0.345E+02 0.225E+02 -.120E-02 -.683E-02 -.112E-02 0.366E+01 0.218E+03 -.126E+03 0.597E+01 -.253E+03 0.148E+03 -.966E+01 0.345E+02 -.225E+02 0.120E-02 -.683E-02 0.112E-02 0.366E+01 -.218E+03 -.126E+03 0.597E+01 0.253E+03 0.148E+03 -.966E+01 -.345E+02 -.225E+02 0.120E-02 0.683E-02 0.112E-02 -.366E+01 -.218E+03 0.126E+03 -.597E+01 0.253E+03 -.148E+03 0.966E+01 -.345E+02 0.225E+02 -.120E-02 0.683E-02 -.112E-02 0.278E+02 -.703E+01 -.250E+03 -.422E+02 0.718E+01 0.292E+03 0.145E+02 -.173E+00 -.421E+02 -.119E-03 -.269E-02 -.566E-03 -.278E+02 -.703E+01 0.250E+03 0.422E+02 0.718E+01 -.292E+03 -.145E+02 -.173E+00 0.421E+02 0.119E-03 -.269E-02 0.566E-03 -.278E+02 0.703E+01 0.250E+03 0.422E+02 -.718E+01 -.292E+03 -.145E+02 0.173E+00 0.421E+02 0.119E-03 0.269E-02 0.566E-03 0.278E+02 0.703E+01 -.250E+03 -.422E+02 -.718E+01 0.292E+03 0.145E+02 0.173E+00 -.421E+02 -.119E-03 0.269E-02 -.566E-03 -.194E+02 -.205E+03 0.112E+03 0.114E+02 0.239E+03 -.131E+03 0.796E+01 -.340E+02 0.182E+02 -.401E-03 0.241E-02 -.747E-03 0.194E+02 -.205E+03 -.112E+03 -.114E+02 0.239E+03 0.131E+03 -.796E+01 -.340E+02 -.182E+02 0.402E-03 0.241E-02 0.747E-03 0.194E+02 0.205E+03 -.112E+03 -.114E+02 -.239E+03 0.131E+03 -.796E+01 0.340E+02 -.182E+02 0.401E-03 -.241E-02 0.747E-03 -.194E+02 0.205E+03 0.112E+03 0.114E+02 -.239E+03 -.131E+03 0.796E+01 0.340E+02 0.182E+02 -.402E-03 -.241E-02 -.747E-03 0.249E+02 0.199E+03 0.108E+03 -.360E+02 -.233E+03 -.126E+03 0.111E+02 0.342E+02 0.183E+02 -.260E-03 0.162E-02 0.450E-03 -.249E+02 0.199E+03 -.108E+03 0.360E+02 -.233E+03 0.126E+03 -.111E+02 0.342E+02 -.183E+02 0.261E-03 0.162E-02 -.450E-03 -.249E+02 -.199E+03 -.108E+03 0.360E+02 0.233E+03 0.126E+03 -.111E+02 -.342E+02 -.183E+02 0.260E-03 -.162E-02 -.450E-03 0.249E+02 -.199E+03 0.108E+03 -.360E+02 0.233E+03 -.126E+03 0.111E+02 -.342E+02 0.183E+02 -.261E-03 -.162E-02 0.450E-03 0.385E+02 0.345E+01 -.212E+03 -.498E+02 -.158E+01 0.250E+03 0.114E+02 -.188E+01 -.378E+02 -.414E-03 -.158E-02 0.585E-03 -.385E+02 0.345E+01 0.212E+03 0.498E+02 -.158E+01 -.250E+03 -.114E+02 -.188E+01 0.378E+02 0.414E-03 -.158E-02 -.585E-03 -.385E+02 -.345E+01 0.212E+03 0.498E+02 0.158E+01 -.250E+03 -.114E+02 0.188E+01 0.378E+02 0.414E-03 0.158E-02 -.585E-03 0.385E+02 -.345E+01 -.212E+03 -.498E+02 0.158E+01 0.250E+03 0.114E+02 0.188E+01 -.378E+02 -.414E-03 0.158E-02 0.585E-03 -.252E+03 -.476E+02 -.835E+01 0.293E+03 0.537E+02 0.115E+02 -.408E+02 -.601E+01 -.311E+01 0.487E-02 -.137E-02 0.981E-04 0.252E+03 -.476E+02 0.835E+01 -.293E+03 0.537E+02 -.115E+02 0.408E+02 -.601E+01 0.311E+01 -.487E-02 -.137E-02 -.983E-04 0.252E+03 0.476E+02 0.835E+01 -.293E+03 -.537E+02 -.115E+02 0.408E+02 0.601E+01 0.311E+01 -.487E-02 0.137E-02 -.981E-04 -.252E+03 0.476E+02 -.835E+01 0.293E+03 -.537E+02 0.115E+02 -.408E+02 0.601E+01 -.311E+01 0.487E-02 0.137E-02 0.983E-04 -.265E+03 0.182E+02 0.252E+01 0.312E+03 -.188E+02 -.192E+01 -.467E+02 0.658E+00 -.631E+00 -.369E-02 -.128E-03 0.388E-03 0.265E+03 0.182E+02 -.252E+01 -.312E+03 -.188E+02 0.192E+01 0.467E+02 0.658E+00 0.631E+00 0.369E-02 -.128E-03 -.388E-03 0.265E+03 -.182E+02 -.252E+01 -.312E+03 0.188E+02 0.192E+01 0.467E+02 -.658E+00 0.631E+00 0.369E-02 0.128E-03 -.388E-03 -.265E+03 -.182E+02 0.252E+01 0.312E+03 0.188E+02 -.192E+01 -.467E+02 -.658E+00 -.631E+00 -.369E-02 0.128E-03 0.388E-03 0.107E+01 -.144E-04 -.114E+03 -.123E+02 0.234E-12 0.799E+02 0.112E+02 0.000E+00 0.346E+02 -.335E-02 -.537E-06 0.401E-02 -.107E+01 0.144E-04 0.114E+03 0.123E+02 -.303E-11 -.799E+02 -.112E+02 0.000E+00 -.346E+02 0.335E-02 0.537E-06 -.401E-02 0.384E+01 0.625E-05 -.118E+03 -.969E+01 0.343E-11 0.851E+02 0.585E+01 0.000E+00 0.327E+02 0.278E-03 0.182E-06 -.652E-04 -.384E+01 -.625E-05 0.118E+03 0.969E+01 -.220E-11 -.851E+02 -.585E+01 0.000E+00 -.327E+02 -.278E-03 -.182E-06 0.652E-04 0.203E+02 0.563E+02 0.540E+00 -.228E+02 -.243E+02 -.117E+02 0.255E+01 -.320E+02 0.113E+02 -.156E-02 -.300E-03 -.191E-02 -.203E+02 0.563E+02 -.540E+00 0.228E+02 -.243E+02 0.117E+02 -.255E+01 -.320E+02 -.113E+02 0.156E-02 -.300E-03 0.191E-02 -.203E+02 -.563E+02 -.540E+00 0.228E+02 0.243E+02 0.117E+02 -.255E+01 0.320E+02 -.113E+02 0.156E-02 0.300E-03 0.191E-02 0.203E+02 -.563E+02 0.540E+00 -.228E+02 0.243E+02 -.117E+02 0.255E+01 0.320E+02 0.113E+02 -.156E-02 0.300E-03 -.191E-02 0.163E+02 -.107E+03 0.157E+03 -.510E+02 0.996E+02 -.177E+03 0.347E+02 0.723E+01 0.191E+02 -.273E-03 -.277E-02 -.232E-02 -.163E+02 -.107E+03 -.157E+03 0.510E+02 0.996E+02 0.177E+03 -.347E+02 0.723E+01 -.191E+02 0.273E-03 -.277E-02 0.232E-02 -.163E+02 0.107E+03 -.157E+03 0.510E+02 -.996E+02 0.177E+03 -.347E+02 -.723E+01 -.191E+02 0.273E-03 0.277E-02 0.232E-02 0.163E+02 0.107E+03 0.157E+03 -.510E+02 -.996E+02 -.177E+03 0.347E+02 -.723E+01 0.191E+02 -.273E-03 0.277E-02 -.232E-02 0.219E+02 0.145E+03 0.224E+02 -.550E+02 -.137E+03 -.844E+01 0.331E+02 -.832E+01 -.139E+02 -.671E-04 -.296E-02 -.374E-02 -.219E+02 0.145E+03 -.224E+02 0.550E+02 -.137E+03 0.844E+01 -.331E+02 -.832E+01 0.139E+02 0.670E-04 -.296E-02 0.374E-02 -.219E+02 -.145E+03 -.224E+02 0.550E+02 0.137E+03 0.844E+01 -.331E+02 0.832E+01 0.139E+02 0.671E-04 0.296E-02 0.374E-02 0.219E+02 -.145E+03 0.224E+02 -.550E+02 0.137E+03 -.844E+01 0.331E+02 0.832E+01 -.139E+02 -.670E-04 0.296E-02 -.374E-02 -.191E+02 0.375E+02 -.281E+02 0.398E+02 -.155E+02 0.405E+02 -.207E+02 -.220E+02 -.124E+02 -.891E-03 -.714E-03 0.145E-02 0.191E+02 0.375E+02 0.281E+02 -.398E+02 -.155E+02 -.405E+02 0.207E+02 -.220E+02 0.124E+02 0.891E-03 -.714E-03 -.145E-02 0.191E+02 -.375E+02 0.281E+02 -.398E+02 0.155E+02 -.405E+02 0.207E+02 0.220E+02 0.124E+02 0.891E-03 0.714E-03 -.145E-02 -.191E+02 -.375E+02 -.281E+02 0.398E+02 0.155E+02 0.405E+02 -.207E+02 0.220E+02 -.124E+02 -.891E-03 0.714E-03 0.145E-02 0.290E+02 0.195E-04 -.515E+02 -.575E+02 0.337E-11 0.286E+02 0.284E+02 0.000E+00 0.228E+02 0.488E-03 -.410E-07 0.557E-03 -.290E+02 -.195E-04 0.515E+02 0.575E+02 -.221E-11 -.286E+02 -.284E+02 0.000E+00 -.228E+02 -.488E-03 0.410E-07 -.557E-03 -.696E+02 -.781E-05 -.426E+02 0.774E+02 -.207E-12 0.447E+02 -.780E+01 0.847E-21 -.209E+01 -.669E-03 -.138E-06 0.343E-03 0.696E+02 0.781E-05 0.426E+02 -.774E+02 -.583E-12 -.447E+02 0.780E+01 -.847E-21 0.209E+01 0.669E-03 0.138E-06 -.343E-03 0.391E+02 -.667E-06 -.859E+02 -.438E+02 0.264E-12 0.930E+02 0.476E+01 0.000E+00 -.701E+01 0.205E-03 -.691E-07 0.208E-03 -.391E+02 0.667E-06 0.859E+02 0.438E+02 -.479E-12 -.930E+02 -.476E+01 0.000E+00 0.701E+01 -.205E-03 0.691E-07 -.208E-03 -.548E+02 0.506E-05 -.382E+02 0.617E+02 0.694E-12 0.407E+02 -.694E+01 0.000E+00 -.252E+01 0.330E-03 0.434E-07 0.123E-03 0.548E+02 -.506E-05 0.382E+02 -.617E+02 -.553E-12 -.407E+02 0.694E+01 0.000E+00 0.252E+01 -.330E-03 -.434E-07 -.123E-03 0.460E+02 -.201E-06 -.923E+02 -.510E+02 0.147E-12 0.992E+02 0.495E+01 0.000E+00 -.684E+01 -.229E-03 0.138E-07 0.434E-03 -.460E+02 0.201E-06 0.923E+02 0.510E+02 0.101E-12 -.992E+02 -.495E+01 0.000E+00 0.684E+01 0.229E-03 -.138E-07 -.434E-03 -.355E+02 0.278E+02 -.486E+02 0.398E+02 -.297E+02 0.538E+02 -.431E+01 0.192E+01 -.512E+01 -.522E-03 0.129E-03 -.602E-03 0.355E+02 0.278E+02 0.486E+02 -.398E+02 -.297E+02 -.538E+02 0.431E+01 0.192E+01 0.512E+01 0.522E-03 0.129E-03 0.602E-03 0.355E+02 -.278E+02 0.486E+02 -.398E+02 0.297E+02 -.538E+02 0.431E+01 -.192E+01 0.512E+01 0.522E-03 -.129E-03 0.602E-03 -.355E+02 -.278E+02 -.486E+02 0.398E+02 0.297E+02 0.538E+02 -.431E+01 -.192E+01 -.512E+01 -.522E-03 -.129E-03 -.602E-03 0.430E+02 0.662E+02 0.174E+02 -.476E+02 -.723E+02 -.189E+02 0.460E+01 0.609E+01 0.158E+01 -.162E-03 0.813E-05 -.172E-03 -.430E+02 0.662E+02 -.174E+02 0.476E+02 -.723E+02 0.189E+02 -.460E+01 0.609E+01 -.158E+01 0.162E-03 0.800E-05 0.172E-03 -.430E+02 -.662E+02 -.174E+02 0.476E+02 0.723E+02 0.189E+02 -.460E+01 -.609E+01 -.158E+01 0.162E-03 -.813E-05 0.172E-03 0.430E+02 -.662E+02 0.174E+02 -.476E+02 0.723E+02 -.189E+02 0.460E+01 -.609E+01 0.158E+01 -.162E-03 -.800E-05 -.172E-03 -.631E+02 -.191E+02 0.452E+02 0.701E+02 0.188E+02 -.487E+02 -.701E+01 0.295E+00 0.342E+01 -.552E-03 -.330E-03 0.108E-03 0.631E+02 -.191E+02 -.452E+02 -.701E+02 0.188E+02 0.487E+02 0.701E+01 0.295E+00 -.342E+01 0.552E-03 -.330E-03 -.108E-03 0.631E+02 0.191E+02 -.452E+02 -.701E+02 -.188E+02 0.487E+02 0.701E+01 -.295E+00 -.342E+01 0.552E-03 0.330E-03 -.108E-03 -.631E+02 0.191E+02 0.452E+02 0.701E+02 -.188E+02 -.487E+02 -.701E+01 -.295E+00 0.342E+01 -.552E-03 0.330E-03 0.108E-03 -.177E+02 -.461E+02 -.234E+02 0.189E+02 0.497E+02 0.303E+02 -.111E+01 -.362E+01 -.691E+01 -.465E-04 -.400E-03 -.337E-03 0.177E+02 -.461E+02 0.234E+02 -.189E+02 0.497E+02 -.303E+02 0.111E+01 -.362E+01 0.691E+01 0.465E-04 -.400E-03 0.337E-03 0.177E+02 0.461E+02 0.234E+02 -.189E+02 -.497E+02 -.303E+02 0.111E+01 0.362E+01 0.691E+01 0.465E-04 0.400E-03 0.337E-03 -.177E+02 0.461E+02 -.234E+02 0.189E+02 -.497E+02 0.303E+02 -.111E+01 0.362E+01 -.691E+01 -.465E-04 0.400E-03 -.337E-03 -.331E+02 0.152E+02 0.586E+02 0.362E+02 -.126E+02 -.656E+02 -.310E+01 -.268E+01 0.696E+01 0.858E-04 -.435E-03 -.650E-03 0.331E+02 0.152E+02 -.586E+02 -.362E+02 -.126E+02 0.656E+02 0.310E+01 -.268E+01 -.696E+01 -.857E-04 -.435E-03 0.650E-03 0.331E+02 -.152E+02 -.586E+02 -.362E+02 0.126E+02 0.656E+02 0.310E+01 0.268E+01 -.696E+01 -.858E-04 0.435E-03 0.650E-03 -.331E+02 -.152E+02 0.586E+02 0.362E+02 0.126E+02 -.656E+02 -.310E+01 0.268E+01 0.696E+01 0.857E-04 0.435E-03 -.650E-03 -.429E+02 0.677E+02 -.121E+02 0.476E+02 -.736E+02 0.149E+02 -.466E+01 0.593E+01 -.282E+01 0.190E-03 -.881E-03 -.394E-03 0.429E+02 0.677E+02 0.121E+02 -.476E+02 -.736E+02 -.149E+02 0.466E+01 0.593E+01 0.282E+01 -.190E-03 -.880E-03 0.394E-03 0.429E+02 -.677E+02 0.121E+02 -.476E+02 0.736E+02 -.149E+02 0.466E+01 -.593E+01 0.282E+01 -.190E-03 0.881E-03 0.394E-03 -.429E+02 -.677E+02 -.121E+02 0.476E+02 0.736E+02 0.149E+02 -.466E+01 -.593E+01 -.282E+01 0.190E-03 0.880E-03 -.394E-03 -.119E+01 0.806E+02 -.483E+01 0.173E+01 -.883E+02 0.448E+01 -.570E+00 0.765E+01 0.339E+00 -.303E-03 0.764E-04 0.235E-03 0.119E+01 0.806E+02 0.483E+01 -.173E+01 -.883E+02 -.448E+01 0.570E+00 0.765E+01 -.339E+00 0.304E-03 0.764E-04 -.235E-03 0.119E+01 -.806E+02 0.483E+01 -.173E+01 0.883E+02 -.448E+01 0.570E+00 -.765E+01 -.339E+00 0.303E-03 -.764E-04 -.235E-03 -.119E+01 -.806E+02 -.483E+01 0.173E+01 0.883E+02 0.448E+01 -.570E+00 -.765E+01 0.339E+00 -.304E-03 -.764E-04 0.235E-03 0.428E+02 -.103E+02 0.221E+02 -.493E+02 0.120E+02 -.261E+02 0.646E+01 -.171E+01 0.398E+01 -.308E-03 -.270E-03 0.107E-03 -.428E+02 -.103E+02 -.221E+02 0.493E+02 0.120E+02 0.261E+02 -.646E+01 -.171E+01 -.398E+01 0.308E-03 -.270E-03 -.107E-03 -.428E+02 0.103E+02 -.221E+02 0.493E+02 -.120E+02 0.261E+02 -.646E+01 0.171E+01 -.398E+01 0.308E-03 0.270E-03 -.107E-03 0.428E+02 0.103E+02 0.221E+02 -.493E+02 -.120E+02 -.261E+02 0.646E+01 0.171E+01 0.398E+01 -.308E-03 0.270E-03 0.107E-03 -.595E+02 0.553E-05 0.175E+02 0.665E+02 0.546E-12 -.201E+02 -.697E+01 0.000E+00 0.260E+01 0.400E-03 0.454E-07 -.168E-03 0.595E+02 -.553E-05 -.175E+02 -.665E+02 -.337E-12 0.201E+02 0.697E+01 0.000E+00 -.260E+01 -.400E-03 -.454E-07 0.168E-03 0.131E+02 0.168E-05 -.800E+02 -.136E+02 0.310E-12 0.882E+02 0.422E+00 0.000E+00 -.811E+01 0.160E-03 0.305E-07 -.421E-04 -.131E+02 -.168E-05 0.800E+02 0.136E+02 -.127E-12 -.882E+02 -.422E+00 0.000E+00 0.811E+01 -.160E-03 -.305E-07 0.421E-04 ----------------------------------------------------------------------------------------------- -.143E-10 -.166E-09 -.834E-10 0.451E-12 -.102E-11 0.134E-11 -.366E-14 0.107E-13 0.178E-14 0.906E-11 0.206E-10 0.230E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35101 0.00000 3.85897 -0.008712 0.000000 0.007476 5.47494 0.00000 5.52229 0.008712 0.000000 -0.007476 2.97081 0.00000 8.96429 0.005864 0.000000 -0.004002 15.85514 0.00000 0.41697 -0.005864 0.000000 0.004002 22.79845 4.93248 7.86617 0.001938 0.001615 0.003133 15.70146 4.93248 1.43446 -0.001938 0.001615 -0.003133 5.86448 3.09231 1.47477 -0.001938 -0.001615 -0.003133 12.96147 3.09231 7.90649 0.001938 -0.001615 0.003133 9.41297 0.00000 4.69063 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.49448 4.01240 4.71078 0.000000 0.000000 0.000000 14.33147 4.01240 4.67047 0.000000 0.000000 0.000000 19.46902 3.99523 2.21045 -0.013822 -0.001200 0.002701 19.03089 3.99523 7.09017 0.013822 -0.001200 -0.002701 9.19391 4.02957 7.13049 0.013822 0.001200 -0.002701 9.63204 4.02957 2.25077 -0.013822 0.001200 0.002701 21.12277 5.31521 4.81502 0.000398 0.007428 -0.008643 17.37715 5.31521 4.48560 -0.000398 0.007428 0.008643 7.54017 2.70958 4.52592 -0.000398 -0.007428 0.008643 11.28578 2.70958 4.85534 0.000398 -0.007428 -0.008643 16.89363 2.73440 9.23268 0.005624 0.014472 -0.003532 21.60629 2.73440 0.06795 -0.005624 0.014472 0.003532 11.76931 5.29039 0.10826 -0.005624 -0.014472 0.003532 7.05664 5.29039 9.27299 0.005624 -0.014472 -0.003532 3.74594 0.00000 2.73282 0.007737 0.000000 -0.011266 15.08001 0.00000 6.64843 -0.007737 0.000000 0.011266 2.14067 0.00000 5.97301 0.012135 0.000000 -0.013236 16.68528 0.00000 3.40824 -0.012135 0.000000 0.013236 23.16550 6.25368 1.14679 -0.001855 -0.005221 0.008760 15.33442 6.25368 8.15384 0.001855 -0.005221 -0.008760 5.49743 1.77111 8.19415 0.001855 0.005221 -0.008760 13.32852 1.77111 1.18710 -0.001855 0.005221 0.008760 20.27881 3.84524 8.66169 0.016697 -0.019110 0.020075 18.22110 3.84524 0.63894 -0.016697 -0.019110 -0.020075 8.38412 4.17955 0.67925 -0.016697 0.019110 -0.020075 10.44183 4.17955 8.70200 0.016697 0.019110 0.020075 20.67725 4.18094 3.96307 0.003036 -0.019275 -0.001597 17.82266 4.18094 5.33756 -0.003036 -0.019275 0.001597 7.98568 3.84385 5.37787 -0.003036 0.019275 0.001597 10.84027 3.84385 4.00338 0.003036 0.019275 -0.001597 20.55796 5.18095 6.16870 -0.007864 -0.014883 0.007949 17.94196 5.18095 3.13192 0.007864 -0.014883 -0.007949 8.10497 2.84384 3.17224 0.007864 0.014883 -0.007949 10.72097 2.84384 6.20902 -0.007864 0.014883 0.007949 20.69111 6.60774 4.18482 -0.018405 0.031107 -0.010427 17.80880 6.60774 5.11581 0.018405 0.031107 0.010427 7.97182 1.41705 5.15612 0.018405 -0.031107 0.010427 10.85413 1.41705 4.22514 -0.018405 -0.031107 -0.010427 20.25245 1.43592 8.99822 -0.001466 -0.008096 0.005743 18.24746 1.43592 0.30241 0.001466 -0.008096 -0.005743 8.41048 6.58887 0.34273 0.001466 0.008096 -0.005743 10.41547 6.58887 9.03853 -0.001466 0.008096 0.005743 21.08761 2.96467 1.45819 0.010327 -0.009525 -0.034874 17.41230 2.96467 7.84244 -0.010327 -0.009525 0.034874 7.57532 5.06012 7.88275 -0.010327 0.009525 0.034874 11.25063 5.06012 1.49850 0.010327 0.009525 -0.034874 22.60860 5.36420 4.89436 0.035041 -0.004914 0.002227 15.89132 5.36420 4.40627 -0.035041 -0.004914 -0.002227 6.05434 2.66059 4.44659 -0.035041 0.004914 -0.002227 12.77161 2.66059 4.93467 0.035041 0.004914 0.002227 3.40548 2.70770 0.16278 -0.015158 0.000880 0.000412 15.42047 2.70770 9.21848 0.015158 0.000880 -0.000412 25.25746 5.31709 9.17816 0.015158 -0.000880 -0.000412 13.24246 5.31709 0.12246 -0.015158 -0.000880 0.000412 0.58000 0.00000 2.00325 -0.020205 0.000000 -0.002677 18.24595 0.00000 7.37801 0.020205 0.000000 0.002677 9.96935 0.00000 6.64505 0.006496 0.000000 0.005679 8.85660 0.00000 2.73620 -0.006496 0.000000 -0.005679 3.63767 2.74298 6.11493 -0.003997 -0.017890 0.018674 15.18827 2.74298 3.26633 0.003997 -0.017890 -0.018674 25.02526 5.28181 3.22601 0.003997 0.017890 -0.018674 13.47466 5.28181 6.07461 -0.003997 0.017890 0.018674 20.18551 5.82672 1.56389 0.000752 -0.018992 -0.013783 18.31440 5.82672 7.73673 -0.000752 -0.018992 0.013783 8.47742 2.19807 7.77705 -0.000752 0.018992 0.013783 10.34853 2.19807 1.60421 0.000752 0.018992 -0.013783 19.81626 2.39477 6.02881 -0.003581 0.013540 -0.011721 18.68365 2.39477 3.27182 0.003581 0.013540 0.011721 8.84667 5.63003 3.31213 0.003581 -0.013540 0.011721 9.97928 5.63003 6.06912 -0.003581 -0.013540 -0.011721 3.57782 3.00628 3.20218 0.004626 0.009950 0.002333 15.24813 3.00628 6.17907 -0.004626 0.009950 -0.002333 25.08511 5.01852 6.13876 -0.004626 -0.009950 -0.002333 13.41480 5.01852 3.16187 0.004626 -0.009950 0.002333 12.31027 0.00000 7.81507 0.002416 0.000000 0.002194 6.51568 0.00000 1.56619 -0.002416 0.000000 -0.002194 1.52285 0.00000 2.27693 0.004837 0.000000 0.011215 17.30310 0.00000 7.10432 -0.004837 0.000000 -0.011215 0.04755 0.00000 2.81454 -0.011113 0.000000 0.011967 18.77840 0.00000 6.56671 0.011113 0.000000 -0.011967 10.90247 0.00000 7.00131 -0.006465 0.000000 -0.000134 7.92348 0.00000 2.37995 0.006465 0.000000 0.000134 9.40463 0.00000 7.43590 -0.013343 0.000000 0.002325 9.42132 0.00000 1.94535 0.013343 0.000000 -0.002325 4.25599 2.44230 6.85293 -0.011123 0.008721 -0.020863 14.56996 2.44230 2.52833 0.011123 0.008721 0.020863 24.40694 5.58250 2.48802 0.011123 -0.008721 0.020863 14.09297 5.58250 6.81261 -0.011123 -0.008721 -0.020863 3.06603 1.96011 5.92340 0.003562 0.022575 0.000460 15.75992 1.96011 3.45785 -0.003562 0.022575 -0.000460 25.59690 6.06468 3.41754 -0.003562 -0.022575 -0.000460 12.90302 6.06468 5.88309 0.003562 -0.022575 0.000460 21.08494 5.79325 1.15282 -0.008206 0.003429 -0.013433 17.41498 5.79325 8.14781 0.008206 0.003429 0.013433 7.57799 2.23155 8.18812 0.008206 -0.003429 0.013433 11.24796 2.23155 1.19314 -0.008206 -0.003429 -0.013433 20.34658 6.27647 2.42808 0.012878 0.014397 0.003167 18.15333 6.27647 6.87255 -0.012878 0.014397 -0.003167 8.31635 1.74833 6.91286 -0.012878 -0.014397 -0.003167 10.50960 1.74833 2.46839 0.012878 -0.014397 0.003167 20.21327 2.71070 5.18530 -0.005545 -0.009741 0.012249 18.28665 2.71070 4.11532 0.005545 -0.009741 -0.012249 8.44966 5.31409 4.15564 0.005545 0.009741 -0.012249 10.37629 5.31409 5.22562 -0.005545 0.009741 0.012249 20.40051 1.67689 6.35846 -0.004580 0.004804 0.013205 18.09941 1.67689 2.94216 0.004580 0.004804 -0.013205 8.26243 6.34790 2.98248 0.004580 -0.004804 -0.013205 10.56352 6.34790 6.39878 -0.004580 -0.004804 0.013205 3.64356 2.01978 3.15280 0.004213 -0.012157 0.001825 15.18238 2.01978 6.22846 -0.004213 -0.012157 -0.001825 25.01937 6.00501 6.18814 -0.004213 0.012157 -0.001825 13.48055 6.00501 3.11249 0.004213 0.012157 0.001825 22.42623 3.21199 2.61241 -0.015705 -0.001880 -0.003285 16.07368 3.21199 6.68822 0.015705 -0.001880 0.003285 6.23670 4.81280 6.72853 0.015705 0.001880 0.003285 12.58925 4.81280 2.65272 -0.015705 0.001880 -0.003285 13.25283 0.00000 7.49894 -0.009290 0.000000 0.006962 5.57312 0.00000 1.88231 0.009290 0.000000 -0.006962 12.29036 0.00000 8.79623 0.000543 0.000000 0.015199 6.53559 0.00000 0.58502 -0.000543 0.000000 -0.015199 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3103410754 eV energy without entropy= -689.3103410754 energy(sigma->0) = -689.31034108 d Force = 0.6696193E-03[ 0.569E-03, 0.770E-03] d Energy = 0.7510667E-03-0.814E-04 d Force = 0.7641996E+00[ 0.764E+00, 0.764E+00] d Ewald = 0.8614192E+00-0.972E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000751 1 .order -0.000683 -0.000786 -0.000580 (g-gl).g = 0.389E-02 g.g = 0.468E-02 gl.gl = 0.242E-02 g(Force) = 0.464E-02 g(Stress)= 0.446E-04 ortho =-0.121E-03 gamma = 1.60581 trial = 0.17514 opt step = 0.66966 (harmonic = 0.66966) maximal distance =0.00800363 next E = -689.311092 (d E = -0.00150) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2190335E-02 (-0.1296102E+00) number of electron 560.0000030 magnetization augmentation part 35.1247558 magnetization free energy = -0.676724344835E+03 energy without entropy= -0.676724344835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2265559E-02 (-0.2650089E-02) number of electron 560.0000030 magnetization augmentation part 35.1271362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9326 0.9326 free energy = -0.676726610394E+03 energy without entropy= -0.676726610394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1523604E-03 (-0.5211431E-04) number of electron 560.0000030 magnetization augmentation part 35.1275183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4885 1.0412 1.9359 free energy = -0.676726458033E+03 energy without entropy= -0.676726458033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1439308E-04 (-0.4076128E-04) number of electron 560.0000030 magnetization augmentation part 35.1272375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4141 2.3031 0.9696 0.9696 free energy = -0.676726443640E+03 energy without entropy= -0.676726443640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3126872E-05 (-0.6921670E-05) number of electron 560.0000030 magnetization augmentation part 35.1272375 magnetization free energy = -0.676726446767E+03 energy without entropy= -0.676726446767E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3839 2 -35.3839 3 -34.8666 4 -34.8666 5 -34.8154 6 -34.8154 7 -34.8154 8 -34.8154 9 -38.9944 10 -38.7685 11 -38.9001 12 -38.9001 13 -38.8591 14 -38.8591 15 -38.8591 16 -38.8591 17 -95.1150 18 -95.1150 19 -95.1150 20 -95.1150 21 -94.6099 22 -94.6099 23 -94.6099 24 -94.6099 25 -93.7938 26 -93.7938 27 -93.5336 28 -93.5336 29 -93.1213 30 -93.1213 31 -93.1213 32 -93.1213 33 -74.2180 34 -74.2180 35 -74.2180 36 -74.2180 37 -74.6761 38 -74.6761 39 -74.6761 40 -74.6761 41 -74.5611 42 -74.5611 43 -74.5611 44 -74.5611 45 -74.8028 46 -74.8028 47 -74.8028 48 -74.8028 49 -74.2309 50 -74.2309 51 -74.2309 52 -74.2309 53 -74.3108 54 -74.3108 55 -74.3108 56 -74.3108 57 -74.6917 58 -74.6917 59 -74.6917 60 -74.6917 61 -73.9604 62 -73.9604 63 -73.9604 64 -73.9604 65 -75.0012 66 -75.0012 67 -74.7851 68 -74.7851 69 -75.0786 70 -75.0786 71 -75.0786 72 -75.0786 73 -74.6641 74 -74.6641 75 -74.6641 76 -74.6641 77 -75.1049 78 -75.1049 79 -75.1049 80 -75.1049 81 -74.9412 82 -74.9412 83 -74.9412 84 -74.9412 85 -75.0375 86 -75.0375 87 -38.5200 88 -38.5200 89 -38.9586 90 -38.9586 91 -37.9448 92 -37.9448 93 -38.8411 94 -38.8411 95 -38.1536 96 -38.1535 97 -38.1536 98 -38.1535 99 -38.6596 100 -38.6597 101 -38.6596 102 -38.6597 103 -38.0437 104 -38.0436 105 -38.0437 106 -38.0436 107 -38.3058 108 -38.3058 109 -38.3058 110 -38.3058 111 -38.6645 112 -38.6645 113 -38.6645 114 -38.6645 115 -38.6574 116 -38.6574 117 -38.6574 118 -38.6574 119 -38.4383 120 -38.4383 121 -38.4383 122 -38.4383 123 -38.1763 124 -38.1763 125 -38.1763 126 -38.1763 127 -38.5070 128 -38.5070 129 -38.7017 130 -38.7017 E-fermi : -0.0607 XC(G=0): -8.6423 alpha+bet : -7.8900 Fermi energy: -0.0606732264 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1054 2.00000 2 -28.1054 2.00000 3 -27.6126 2.00000 4 -27.6125 2.00000 5 -27.5547 2.00000 6 -27.5546 2.00000 7 -27.5480 2.00000 8 -27.5479 2.00000 9 -23.5732 2.00000 10 -23.5632 2.00000 11 -23.4980 2.00000 12 -23.4944 2.00000 13 -23.0442 2.00000 14 -23.0393 2.00000 15 -22.9872 2.00000 16 -22.9827 2.00000 17 -19.9239 2.00000 18 -19.9025 2.00000 19 -19.8481 2.00000 20 -19.8356 2.00000 21 -19.8050 2.00000 22 -19.8042 2.00000 23 -19.7661 2.00000 24 -19.7209 2.00000 25 -19.6891 2.00000 26 -19.6870 2.00000 27 -19.6699 2.00000 28 -19.6376 2.00000 29 -19.6291 2.00000 30 -19.6249 2.00000 31 -19.5780 2.00000 32 -19.5728 2.00000 33 -19.5644 2.00000 34 -19.5583 2.00000 35 -19.5381 2.00000 36 -19.4959 2.00000 37 -19.3687 2.00000 38 -19.3515 2.00000 39 -19.3197 2.00000 40 -19.3132 2.00000 41 -19.3057 2.00000 42 -19.3024 2.00000 43 -19.2533 2.00000 44 -19.2468 2.00000 45 -19.2362 2.00000 46 -19.2297 2.00000 47 -19.1970 2.00000 48 -19.1929 2.00000 49 -19.1496 2.00000 50 -19.1365 2.00000 51 -18.9003 2.00000 52 -18.8585 2.00000 53 -18.8382 2.00000 54 -18.8236 2.00000 55 -18.8140 2.00000 56 -18.7970 2.00000 57 -18.7770 2.00000 58 -18.7759 2.00000 59 -18.7406 2.00000 60 -18.7292 2.00000 61 -18.6884 2.00000 62 -18.6728 2.00000 63 -13.4646 2.00000 64 -13.4635 2.00000 65 -13.1436 2.00000 66 -13.1409 2.00000 67 -12.8970 2.00000 68 -12.8938 2.00000 69 -12.7547 2.00000 70 -12.7521 2.00000 71 -11.6269 2.00000 72 -11.6265 2.00000 73 -11.6049 2.00000 74 -11.6025 2.00000 75 -11.5672 2.00000 76 -11.5670 2.00000 77 -11.1713 2.00000 78 -11.1639 2.00000 79 -11.1485 2.00000 80 -11.1421 2.00000 81 -11.1285 2.00000 82 -11.1270 2.00000 83 -11.1195 2.00000 84 -11.1093 2.00000 85 -11.0985 2.00000 86 -11.0937 2.00000 87 -11.0766 2.00000 88 -11.0732 2.00000 89 -11.0501 2.00000 90 -11.0471 2.00000 91 -11.0467 2.00000 92 -11.0448 2.00000 93 -11.0355 2.00000 94 -11.0339 2.00000 95 -9.5907 2.00000 96 -9.4065 2.00000 97 -9.3525 2.00000 98 -9.1794 2.00000 99 -8.9773 2.00000 100 -8.7426 2.00000 101 -8.7389 2.00000 102 -8.6186 2.00000 103 -8.0667 2.00000 104 -7.9878 2.00000 105 -7.7807 2.00000 106 -7.7587 2.00000 107 -7.7459 2.00000 108 -7.7354 2.00000 109 -7.6798 2.00000 110 -7.6736 2.00000 111 -7.5644 2.00000 112 -7.5639 2.00000 113 -7.5139 2.00000 114 -7.4987 2.00000 115 -7.4807 2.00000 116 -7.4717 2.00000 117 -7.4291 2.00000 118 -7.4219 2.00000 119 -7.3880 2.00000 120 -7.2782 2.00000 121 -7.2729 2.00000 122 -7.2381 2.00000 123 -7.1584 2.00000 124 -7.1282 2.00000 125 -7.0686 2.00000 126 -7.0124 2.00000 127 -6.9845 2.00000 128 -6.8384 2.00000 129 -6.8373 2.00000 130 -6.7300 2.00000 131 -6.6955 2.00000 132 -6.6744 2.00000 133 -6.6692 2.00000 134 -6.6119 2.00000 135 -6.5687 2.00000 136 -6.5570 2.00000 137 -6.4120 2.00000 138 -6.3506 2.00000 139 -6.2705 2.00000 140 -6.2601 2.00000 141 -6.2378 2.00000 142 -6.1145 2.00000 143 -6.1137 2.00000 144 -6.1074 2.00000 145 -5.8986 2.00000 146 -5.8895 2.00000 147 -5.7135 2.00000 148 -5.6778 2.00000 149 -5.4452 2.00000 150 -5.3973 2.00000 151 -5.2334 2.00000 152 -5.1989 2.00000 153 -5.0297 2.00000 154 -4.9533 2.00000 155 -4.9511 2.00000 156 -4.8130 2.00000 157 -4.8027 2.00000 158 -4.7628 2.00000 159 -4.6669 2.00000 160 -4.6458 2.00000 161 -4.6172 2.00000 162 -4.5579 2.00000 163 -4.5205 2.00000 164 -4.4817 2.00000 165 -4.3433 2.00000 166 -4.3402 2.00000 167 -4.1431 2.00000 168 -4.1235 2.00000 169 -3.8998 2.00000 170 -3.7955 2.00000 171 -3.7942 2.00000 172 -3.7751 2.00000 173 -3.7009 2.00000 174 -3.6777 2.00000 175 -3.6098 2.00000 176 -3.5549 2.00000 177 -3.4915 2.00000 178 -3.4583 2.00000 179 -3.4576 2.00000 180 -3.3909 2.00000 181 -3.3337 2.00000 182 -3.2842 2.00000 183 -3.2697 2.00000 184 -3.2432 2.00000 185 -3.2312 2.00000 186 -3.2229 2.00000 187 -3.1848 2.00000 188 -3.1699 2.00000 189 -3.0967 2.00000 190 -3.0950 2.00000 191 -3.0933 2.00000 192 -3.0170 2.00000 193 -2.9469 2.00000 194 -2.9452 2.00000 195 -2.8807 2.00000 196 -2.8515 2.00000 197 -2.8353 2.00000 198 -2.8132 2.00000 199 -2.7730 2.00000 200 -2.7411 2.00000 201 -2.7335 2.00000 202 -2.7089 2.00000 203 -2.5607 2.00000 204 -2.5171 2.00000 205 -2.5161 2.00000 206 -2.4833 2.00000 207 -2.4805 2.00000 208 -2.4682 2.00000 209 -2.3772 2.00000 210 -2.3443 2.00000 211 -2.3335 2.00000 212 -2.3277 2.00000 213 -2.2808 2.00000 214 -2.2469 2.00000 215 -2.2425 2.00000 216 -2.2008 2.00000 217 -2.1526 2.00000 218 -2.1130 2.00000 219 -1.9954 2.00000 220 -1.9650 2.00000 221 -1.9384 2.00000 222 -1.8965 2.00000 223 -1.8252 2.00000 224 -1.8137 2.00000 225 -1.7952 2.00000 226 -1.7942 2.00000 227 -1.7622 2.00000 228 -1.6554 2.00000 229 -1.6528 2.00000 230 -1.6429 2.00000 231 -1.5862 2.00000 232 -1.5790 2.00000 233 -1.5520 2.00000 234 -1.5402 2.00000 235 -1.4329 2.00000 236 -1.4269 2.00000 237 -1.3992 2.00000 238 -1.3940 2.00000 239 -1.3675 2.00000 240 -1.3408 2.00000 241 -1.3286 2.00000 242 -1.3110 2.00000 243 -1.3008 2.00000 244 -1.2893 2.00000 245 -1.2443 2.00000 246 -1.2317 2.00000 247 -1.2189 2.00000 248 -1.1927 2.00000 249 -1.1688 2.00000 250 -1.1458 2.00000 251 -1.1018 2.00000 252 -1.0753 2.00000 253 -1.0735 2.00000 254 -1.0702 2.00000 255 -1.0318 2.00000 256 -0.9904 2.00000 257 -0.9783 2.00000 258 -0.9398 2.00000 259 -0.9326 2.00000 260 -0.9177 2.00000 261 -0.8931 2.00000 262 -0.8867 2.00000 263 -0.8855 2.00000 264 -0.8771 2.00000 265 -0.8458 2.00000 266 -0.8317 2.00000 267 -0.7743 2.00000 268 -0.7324 2.00000 269 -0.7073 2.00000 270 -0.6595 2.00000 271 -0.6466 2.00000 272 -0.6372 2.00000 273 -0.6198 2.00000 274 -0.6095 2.00000 275 -0.5765 2.00000 276 -0.5540 2.00000 277 -0.4661 2.00000 278 -0.4652 2.00000 279 -0.3649 2.00000 280 -0.3288 2.00000 281 4.6490 0.00000 282 5.7772 0.00000 283 5.9285 0.00000 284 6.3765 0.00000 285 6.3980 0.00000 286 6.5333 0.00000 287 6.5426 0.00000 288 6.6720 0.00000 289 6.8345 0.00000 290 6.8867 0.00000 291 7.0867 0.00000 292 7.1378 0.00000 293 7.1776 0.00000 294 7.2382 0.00000 295 7.2726 0.00000 296 7.3217 0.00000 297 7.3589 0.00000 298 7.3978 0.00000 299 7.6405 0.00000 300 7.6920 0.00000 301 7.7238 0.00000 302 7.7297 0.00000 303 7.7364 0.00000 304 7.7706 0.00000 305 7.7884 0.00000 306 7.8513 0.00000 307 7.8751 0.00000 308 7.9020 0.00000 309 7.9103 0.00000 310 7.9444 0.00000 311 7.9655 0.00000 312 7.9702 0.00000 313 8.0011 0.00000 314 8.0466 0.00000 315 8.1015 0.00000 316 8.1038 0.00000 317 8.1214 0.00000 318 8.1691 0.00000 319 8.1840 0.00000 320 8.1997 0.00000 321 8.2451 0.00000 322 8.2852 0.00000 323 8.3089 0.00000 324 8.4233 0.00000 325 8.4290 0.00000 326 8.4316 0.00000 327 8.4353 0.00000 328 8.4419 0.00000 329 8.5295 0.00000 330 8.5458 0.00000 331 8.6239 0.00000 332 8.6357 0.00000 333 8.6399 0.00000 334 8.6940 0.00000 335 8.7074 0.00000 336 8.7743 0.00000 337 8.8137 0.00000 338 8.8380 0.00000 339 8.9066 0.00000 340 8.9245 0.00000 341 8.9297 0.00000 342 8.9579 0.00000 343 9.0028 0.00000 344 9.0259 0.00000 345 9.0375 0.00000 346 9.1130 0.00000 347 9.1221 0.00000 348 9.1358 0.00000 349 9.1622 0.00000 350 9.1839 0.00000 351 9.2100 0.00000 352 9.2326 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1054 2.00000 2 -28.1054 2.00000 3 -27.6126 2.00000 4 -27.6125 2.00000 5 -27.5546 2.00000 6 -27.5546 2.00000 7 -27.5479 2.00000 8 -27.5479 2.00000 9 -23.5724 2.00000 10 -23.5640 2.00000 11 -23.4988 2.00000 12 -23.4935 2.00000 13 -23.0448 2.00000 14 -23.0387 2.00000 15 -22.9865 2.00000 16 -22.9834 2.00000 17 -19.9190 2.00000 18 -19.9084 2.00000 19 -19.8452 2.00000 20 -19.8347 2.00000 21 -19.8064 2.00000 22 -19.8051 2.00000 23 -19.7635 2.00000 24 -19.7304 2.00000 25 -19.6879 2.00000 26 -19.6822 2.00000 27 -19.6675 2.00000 28 -19.6348 2.00000 29 -19.6337 2.00000 30 -19.6238 2.00000 31 -19.5808 2.00000 32 -19.5744 2.00000 33 -19.5615 2.00000 34 -19.5609 2.00000 35 -19.5364 2.00000 36 -19.4951 2.00000 37 -19.3680 2.00000 38 -19.3520 2.00000 39 -19.3208 2.00000 40 -19.3095 2.00000 41 -19.3075 2.00000 42 -19.3031 2.00000 43 -19.2499 2.00000 44 -19.2445 2.00000 45 -19.2440 2.00000 46 -19.2301 2.00000 47 -19.1966 2.00000 48 -19.1902 2.00000 49 -19.1464 2.00000 50 -19.1404 2.00000 51 -18.9002 2.00000 52 -18.8591 2.00000 53 -18.8381 2.00000 54 -18.8241 2.00000 55 -18.8141 2.00000 56 -18.7962 2.00000 57 -18.7770 2.00000 58 -18.7751 2.00000 59 -18.7408 2.00000 60 -18.7293 2.00000 61 -18.6888 2.00000 62 -18.6727 2.00000 63 -13.4644 2.00000 64 -13.4637 2.00000 65 -13.1437 2.00000 66 -13.1406 2.00000 67 -12.8957 2.00000 68 -12.8952 2.00000 69 -12.7536 2.00000 70 -12.7530 2.00000 71 -11.6271 2.00000 72 -11.6266 2.00000 73 -11.6042 2.00000 74 -11.6033 2.00000 75 -11.5672 2.00000 76 -11.5671 2.00000 77 -11.1683 2.00000 78 -11.1681 2.00000 79 -11.1464 2.00000 80 -11.1461 2.00000 81 -11.1237 2.00000 82 -11.1229 2.00000 83 -11.1193 2.00000 84 -11.1182 2.00000 85 -11.0947 2.00000 86 -11.0945 2.00000 87 -11.0751 2.00000 88 -11.0751 2.00000 89 -11.0491 2.00000 90 -11.0488 2.00000 91 -11.0458 2.00000 92 -11.0458 2.00000 93 -11.0345 2.00000 94 -11.0345 2.00000 95 -9.5848 2.00000 96 -9.4159 2.00000 97 -9.3479 2.00000 98 -9.1919 2.00000 99 -8.9395 2.00000 100 -8.7887 2.00000 101 -8.7290 2.00000 102 -8.6108 2.00000 103 -8.0401 2.00000 104 -8.0147 2.00000 105 -7.7910 2.00000 106 -7.7688 2.00000 107 -7.7274 2.00000 108 -7.7089 2.00000 109 -7.6921 2.00000 110 -7.6398 2.00000 111 -7.6164 2.00000 112 -7.5500 2.00000 113 -7.5335 2.00000 114 -7.5286 2.00000 115 -7.4736 2.00000 116 -7.4375 2.00000 117 -7.4193 2.00000 118 -7.4045 2.00000 119 -7.3776 2.00000 120 -7.3213 2.00000 121 -7.2610 2.00000 122 -7.2107 2.00000 123 -7.1707 2.00000 124 -7.1442 2.00000 125 -7.0527 2.00000 126 -7.0130 2.00000 127 -6.9652 2.00000 128 -6.9606 2.00000 129 -6.7918 2.00000 130 -6.7243 2.00000 131 -6.6789 2.00000 132 -6.6701 2.00000 133 -6.6438 2.00000 134 -6.6088 2.00000 135 -6.5664 2.00000 136 -6.5537 2.00000 137 -6.4352 2.00000 138 -6.3419 2.00000 139 -6.2773 2.00000 140 -6.2523 2.00000 141 -6.2486 2.00000 142 -6.1185 2.00000 143 -6.1106 2.00000 144 -6.1067 2.00000 145 -5.9068 2.00000 146 -5.8822 2.00000 147 -5.7060 2.00000 148 -5.6840 2.00000 149 -5.4277 2.00000 150 -5.4090 2.00000 151 -5.2579 2.00000 152 -5.1972 2.00000 153 -5.0090 2.00000 154 -4.9870 2.00000 155 -4.8749 2.00000 156 -4.8340 2.00000 157 -4.7623 2.00000 158 -4.7378 2.00000 159 -4.7203 2.00000 160 -4.6613 2.00000 161 -4.6380 2.00000 162 -4.5556 2.00000 163 -4.4990 2.00000 164 -4.4939 2.00000 165 -4.3545 2.00000 166 -4.3433 2.00000 167 -4.1495 2.00000 168 -4.1198 2.00000 169 -3.9141 2.00000 170 -3.8059 2.00000 171 -3.7841 2.00000 172 -3.7612 2.00000 173 -3.6925 2.00000 174 -3.6834 2.00000 175 -3.6158 2.00000 176 -3.5760 2.00000 177 -3.4777 2.00000 178 -3.4733 2.00000 179 -3.4531 2.00000 180 -3.4062 2.00000 181 -3.3294 2.00000 182 -3.2898 2.00000 183 -3.2632 2.00000 184 -3.2456 2.00000 185 -3.1969 2.00000 186 -3.1966 2.00000 187 -3.1743 2.00000 188 -3.1465 2.00000 189 -3.1432 2.00000 190 -3.1006 2.00000 191 -3.0763 2.00000 192 -3.0115 2.00000 193 -2.9591 2.00000 194 -2.9391 2.00000 195 -2.9265 2.00000 196 -2.8549 2.00000 197 -2.8352 2.00000 198 -2.7838 2.00000 199 -2.7539 2.00000 200 -2.7483 2.00000 201 -2.7443 2.00000 202 -2.6926 2.00000 203 -2.5303 2.00000 204 -2.5197 2.00000 205 -2.5129 2.00000 206 -2.5003 2.00000 207 -2.4792 2.00000 208 -2.4757 2.00000 209 -2.3886 2.00000 210 -2.3503 2.00000 211 -2.3261 2.00000 212 -2.3211 2.00000 213 -2.2759 2.00000 214 -2.2498 2.00000 215 -2.2419 2.00000 216 -2.2057 2.00000 217 -2.1442 2.00000 218 -2.1216 2.00000 219 -1.9821 2.00000 220 -1.9659 2.00000 221 -1.9481 2.00000 222 -1.9417 2.00000 223 -1.8400 2.00000 224 -1.8219 2.00000 225 -1.7867 2.00000 226 -1.7712 2.00000 227 -1.7117 2.00000 228 -1.6796 2.00000 229 -1.6573 2.00000 230 -1.6531 2.00000 231 -1.5748 2.00000 232 -1.5692 2.00000 233 -1.5690 2.00000 234 -1.5095 2.00000 235 -1.4728 2.00000 236 -1.4100 2.00000 237 -1.4017 2.00000 238 -1.3826 2.00000 239 -1.3570 2.00000 240 -1.3485 2.00000 241 -1.3450 2.00000 242 -1.3264 2.00000 243 -1.2830 2.00000 244 -1.2685 2.00000 245 -1.2538 2.00000 246 -1.2490 2.00000 247 -1.1970 2.00000 248 -1.1937 2.00000 249 -1.1776 2.00000 250 -1.1236 2.00000 251 -1.1031 2.00000 252 -1.1016 2.00000 253 -1.0828 2.00000 254 -1.0597 2.00000 255 -1.0461 2.00000 256 -0.9870 2.00000 257 -0.9690 2.00000 258 -0.9398 2.00000 259 -0.9335 2.00000 260 -0.9224 2.00000 261 -0.9100 2.00000 262 -0.9014 2.00000 263 -0.8874 2.00000 264 -0.8807 2.00000 265 -0.8082 2.00000 266 -0.8048 2.00000 267 -0.7828 2.00000 268 -0.7246 2.00000 269 -0.6961 2.00000 270 -0.6587 2.00000 271 -0.6539 2.00000 272 -0.6394 2.00000 273 -0.6311 2.00000 274 -0.6196 2.00000 275 -0.5697 2.00000 276 -0.5663 2.00000 277 -0.5134 2.00000 278 -0.3918 2.00000 279 -0.3767 2.00000 280 -0.3515 2.00000 281 5.0231 0.00000 282 5.1382 0.00000 283 6.0988 0.00000 284 6.1430 0.00000 285 6.5069 0.00000 286 6.5272 0.00000 287 6.5440 0.00000 288 6.7517 0.00000 289 6.9242 0.00000 290 7.0677 0.00000 291 7.0738 0.00000 292 7.1265 0.00000 293 7.2446 0.00000 294 7.2679 0.00000 295 7.3075 0.00000 296 7.3644 0.00000 297 7.3880 0.00000 298 7.5379 0.00000 299 7.5407 0.00000 300 7.6036 0.00000 301 7.6362 0.00000 302 7.6695 0.00000 303 7.7424 0.00000 304 7.7550 0.00000 305 7.8001 0.00000 306 7.8004 0.00000 307 7.8436 0.00000 308 7.8844 0.00000 309 7.8991 0.00000 310 7.9111 0.00000 311 7.9547 0.00000 312 7.9597 0.00000 313 8.0278 0.00000 314 8.0336 0.00000 315 8.0637 0.00000 316 8.0834 0.00000 317 8.1595 0.00000 318 8.1877 0.00000 319 8.2079 0.00000 320 8.2531 0.00000 321 8.2673 0.00000 322 8.2926 0.00000 323 8.3399 0.00000 324 8.3468 0.00000 325 8.3695 0.00000 326 8.4022 0.00000 327 8.4189 0.00000 328 8.4406 0.00000 329 8.5051 0.00000 330 8.5336 0.00000 331 8.5833 0.00000 332 8.5835 0.00000 333 8.6453 0.00000 334 8.7316 0.00000 335 8.7345 0.00000 336 8.8239 0.00000 337 8.8265 0.00000 338 8.8463 0.00000 339 8.8600 0.00000 340 8.9386 0.00000 341 8.9581 0.00000 342 8.9613 0.00000 343 8.9873 0.00000 344 8.9966 0.00000 345 9.0373 0.00000 346 9.0688 0.00000 347 9.1386 0.00000 348 9.1684 0.00000 349 9.2064 0.00000 350 9.2241 0.00000 351 9.2299 0.00000 352 9.2496 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1054 2.00000 2 -28.1054 2.00000 3 -27.6126 2.00000 4 -27.6125 2.00000 5 -27.5547 2.00000 6 -27.5546 2.00000 7 -27.5480 2.00000 8 -27.5479 2.00000 9 -23.5716 2.00000 10 -23.5648 2.00000 11 -23.4996 2.00000 12 -23.4927 2.00000 13 -23.0454 2.00000 14 -23.0382 2.00000 15 -22.9860 2.00000 16 -22.9840 2.00000 17 -19.9257 2.00000 18 -19.8997 2.00000 19 -19.8452 2.00000 20 -19.8347 2.00000 21 -19.8084 2.00000 22 -19.8051 2.00000 23 -19.7591 2.00000 24 -19.7371 2.00000 25 -19.6923 2.00000 26 -19.6729 2.00000 27 -19.6681 2.00000 28 -19.6350 2.00000 29 -19.6339 2.00000 30 -19.6290 2.00000 31 -19.5808 2.00000 32 -19.5720 2.00000 33 -19.5633 2.00000 34 -19.5601 2.00000 35 -19.5368 2.00000 36 -19.4941 2.00000 37 -19.3651 2.00000 38 -19.3533 2.00000 39 -19.3238 2.00000 40 -19.3109 2.00000 41 -19.3047 2.00000 42 -19.3024 2.00000 43 -19.2483 2.00000 44 -19.2473 2.00000 45 -19.2384 2.00000 46 -19.2367 2.00000 47 -19.1998 2.00000 48 -19.1837 2.00000 49 -19.1448 2.00000 50 -19.1438 2.00000 51 -18.8999 2.00000 52 -18.8598 2.00000 53 -18.8378 2.00000 54 -18.8251 2.00000 55 -18.8141 2.00000 56 -18.7954 2.00000 57 -18.7773 2.00000 58 -18.7745 2.00000 59 -18.7410 2.00000 60 -18.7293 2.00000 61 -18.6891 2.00000 62 -18.6725 2.00000 63 -13.4652 2.00000 64 -13.4629 2.00000 65 -13.1438 2.00000 66 -13.1403 2.00000 67 -12.8965 2.00000 68 -12.8943 2.00000 69 -12.7550 2.00000 70 -12.7515 2.00000 71 -11.6278 2.00000 72 -11.6263 2.00000 73 -11.6040 2.00000 74 -11.6034 2.00000 75 -11.5673 2.00000 76 -11.5670 2.00000 77 -11.1710 2.00000 78 -11.1642 2.00000 79 -11.1488 2.00000 80 -11.1414 2.00000 81 -11.1281 2.00000 82 -11.1278 2.00000 83 -11.1189 2.00000 84 -11.1106 2.00000 85 -11.0994 2.00000 86 -11.0933 2.00000 87 -11.0767 2.00000 88 -11.0729 2.00000 89 -11.0507 2.00000 90 -11.0481 2.00000 91 -11.0461 2.00000 92 -11.0442 2.00000 93 -11.0354 2.00000 94 -11.0340 2.00000 95 -9.5848 2.00000 96 -9.4089 2.00000 97 -9.3502 2.00000 98 -9.1872 2.00000 99 -8.9458 2.00000 100 -8.7828 2.00000 101 -8.7802 2.00000 102 -8.5632 2.00000 103 -8.0547 2.00000 104 -7.9793 2.00000 105 -7.8015 2.00000 106 -7.7954 2.00000 107 -7.7156 2.00000 108 -7.7036 2.00000 109 -7.6989 2.00000 110 -7.6702 2.00000 111 -7.6153 2.00000 112 -7.5320 2.00000 113 -7.5067 2.00000 114 -7.4936 2.00000 115 -7.4823 2.00000 116 -7.4714 2.00000 117 -7.4249 2.00000 118 -7.3924 2.00000 119 -7.3575 2.00000 120 -7.3385 2.00000 121 -7.2644 2.00000 122 -7.2302 2.00000 123 -7.1931 2.00000 124 -7.1321 2.00000 125 -7.0680 2.00000 126 -7.0061 2.00000 127 -6.9409 2.00000 128 -6.9101 2.00000 129 -6.8693 2.00000 130 -6.7331 2.00000 131 -6.6677 2.00000 132 -6.6605 2.00000 133 -6.6484 2.00000 134 -6.5863 2.00000 135 -6.5749 2.00000 136 -6.5451 2.00000 137 -6.4154 2.00000 138 -6.3706 2.00000 139 -6.2735 2.00000 140 -6.2521 2.00000 141 -6.2450 2.00000 142 -6.1195 2.00000 143 -6.1154 2.00000 144 -6.1020 2.00000 145 -5.9169 2.00000 146 -5.8744 2.00000 147 -5.6974 2.00000 148 -5.6866 2.00000 149 -5.4626 2.00000 150 -5.3651 2.00000 151 -5.2789 2.00000 152 -5.1960 2.00000 153 -5.0376 2.00000 154 -4.9576 2.00000 155 -4.8850 2.00000 156 -4.7986 2.00000 157 -4.7304 2.00000 158 -4.7219 2.00000 159 -4.7075 2.00000 160 -4.7047 2.00000 161 -4.6541 2.00000 162 -4.5727 2.00000 163 -4.5515 2.00000 164 -4.4409 2.00000 165 -4.3587 2.00000 166 -4.3499 2.00000 167 -4.1535 2.00000 168 -4.1154 2.00000 169 -3.9304 2.00000 170 -3.7882 2.00000 171 -3.7747 2.00000 172 -3.7740 2.00000 173 -3.7126 2.00000 174 -3.6857 2.00000 175 -3.5838 2.00000 176 -3.5685 2.00000 177 -3.4877 2.00000 178 -3.4818 2.00000 179 -3.4289 2.00000 180 -3.4152 2.00000 181 -3.3458 2.00000 182 -3.2972 2.00000 183 -3.2507 2.00000 184 -3.2444 2.00000 185 -3.2167 2.00000 186 -3.1832 2.00000 187 -3.1825 2.00000 188 -3.1581 2.00000 189 -3.1109 2.00000 190 -3.1051 2.00000 191 -3.0637 2.00000 192 -3.0575 2.00000 193 -2.9616 2.00000 194 -2.9244 2.00000 195 -2.8842 2.00000 196 -2.8469 2.00000 197 -2.8159 2.00000 198 -2.7829 2.00000 199 -2.7791 2.00000 200 -2.7700 2.00000 201 -2.7223 2.00000 202 -2.6932 2.00000 203 -2.5586 2.00000 204 -2.5262 2.00000 205 -2.5052 2.00000 206 -2.4880 2.00000 207 -2.4843 2.00000 208 -2.4483 2.00000 209 -2.3978 2.00000 210 -2.3603 2.00000 211 -2.3498 2.00000 212 -2.2938 2.00000 213 -2.2538 2.00000 214 -2.2528 2.00000 215 -2.2439 2.00000 216 -2.2150 2.00000 217 -2.1368 2.00000 218 -2.1365 2.00000 219 -1.9974 2.00000 220 -1.9767 2.00000 221 -1.9310 2.00000 222 -1.8658 2.00000 223 -1.8458 2.00000 224 -1.8345 2.00000 225 -1.8309 2.00000 226 -1.7935 2.00000 227 -1.7305 2.00000 228 -1.6794 2.00000 229 -1.6528 2.00000 230 -1.6276 2.00000 231 -1.5932 2.00000 232 -1.5737 2.00000 233 -1.5659 2.00000 234 -1.4945 2.00000 235 -1.4455 2.00000 236 -1.4389 2.00000 237 -1.3975 2.00000 238 -1.3963 2.00000 239 -1.3724 2.00000 240 -1.3459 2.00000 241 -1.3436 2.00000 242 -1.3247 2.00000 243 -1.3129 2.00000 244 -1.2649 2.00000 245 -1.2502 2.00000 246 -1.2278 2.00000 247 -1.2112 2.00000 248 -1.1974 2.00000 249 -1.1583 2.00000 250 -1.1443 2.00000 251 -1.1015 2.00000 252 -1.0712 2.00000 253 -1.0644 2.00000 254 -1.0458 2.00000 255 -1.0256 2.00000 256 -0.9932 2.00000 257 -0.9757 2.00000 258 -0.9638 2.00000 259 -0.9573 2.00000 260 -0.9264 2.00000 261 -0.9258 2.00000 262 -0.9034 2.00000 263 -0.8809 2.00000 264 -0.8570 2.00000 265 -0.8136 2.00000 266 -0.7919 2.00000 267 -0.7765 2.00000 268 -0.7273 2.00000 269 -0.6862 2.00000 270 -0.6853 2.00000 271 -0.6514 2.00000 272 -0.6378 2.00000 273 -0.6325 2.00000 274 -0.6160 2.00000 275 -0.5739 2.00000 276 -0.5622 2.00000 277 -0.5013 2.00000 278 -0.4386 2.00000 279 -0.3724 2.00000 280 -0.3211 2.00000 281 5.2310 0.00000 282 5.3551 0.00000 283 5.3936 0.00000 284 6.0220 0.00000 285 6.4698 0.00000 286 6.6211 0.00000 287 6.8193 0.00000 288 6.8264 0.00000 289 7.0029 0.00000 290 7.0937 0.00000 291 7.1198 0.00000 292 7.1433 0.00000 293 7.1782 0.00000 294 7.3544 0.00000 295 7.3548 0.00000 296 7.3670 0.00000 297 7.3861 0.00000 298 7.4484 0.00000 299 7.5800 0.00000 300 7.5832 0.00000 301 7.6395 0.00000 302 7.6768 0.00000 303 7.6976 0.00000 304 7.7162 0.00000 305 7.7768 0.00000 306 7.8045 0.00000 307 7.8390 0.00000 308 7.8529 0.00000 309 7.8903 0.00000 310 7.8928 0.00000 311 7.9437 0.00000 312 7.9554 0.00000 313 8.0282 0.00000 314 8.0310 0.00000 315 8.1107 0.00000 316 8.1201 0.00000 317 8.1667 0.00000 318 8.1827 0.00000 319 8.2063 0.00000 320 8.2118 0.00000 321 8.2312 0.00000 322 8.2625 0.00000 323 8.3752 0.00000 324 8.3910 0.00000 325 8.4029 0.00000 326 8.4287 0.00000 327 8.4638 0.00000 328 8.4966 0.00000 329 8.5098 0.00000 330 8.5336 0.00000 331 8.5634 0.00000 332 8.6231 0.00000 333 8.6966 0.00000 334 8.7399 0.00000 335 8.7469 0.00000 336 8.7592 0.00000 337 8.7804 0.00000 338 8.8137 0.00000 339 8.8139 0.00000 340 8.8321 0.00000 341 8.8454 0.00000 342 8.9143 0.00000 343 8.9413 0.00000 344 9.0171 0.00000 345 9.0497 0.00000 346 9.0523 0.00000 347 9.0608 0.00000 348 9.1089 0.00000 349 9.1390 0.00000 350 9.1985 0.00000 351 9.2979 0.00000 352 9.2980 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1054 2.00000 2 -28.1054 2.00000 3 -27.6126 2.00000 4 -27.6125 2.00000 5 -27.5547 2.00000 6 -27.5545 2.00000 7 -27.5480 2.00000 8 -27.5479 2.00000 9 -23.5730 2.00000 10 -23.5630 2.00000 11 -23.4978 2.00000 12 -23.4943 2.00000 13 -23.0443 2.00000 14 -23.0395 2.00000 15 -22.9872 2.00000 16 -22.9828 2.00000 17 -19.9287 2.00000 18 -19.9074 2.00000 19 -19.8448 2.00000 20 -19.8386 2.00000 21 -19.8059 2.00000 22 -19.8028 2.00000 23 -19.7667 2.00000 24 -19.7126 2.00000 25 -19.6924 2.00000 26 -19.6867 2.00000 27 -19.6476 2.00000 28 -19.6434 2.00000 29 -19.6343 2.00000 30 -19.6278 2.00000 31 -19.5785 2.00000 32 -19.5746 2.00000 33 -19.5640 2.00000 34 -19.5566 2.00000 35 -19.5505 2.00000 36 -19.4823 2.00000 37 -19.3671 2.00000 38 -19.3507 2.00000 39 -19.3196 2.00000 40 -19.3122 2.00000 41 -19.3045 2.00000 42 -19.3035 2.00000 43 -19.2540 2.00000 44 -19.2464 2.00000 45 -19.2396 2.00000 46 -19.2160 2.00000 47 -19.1935 2.00000 48 -19.1899 2.00000 49 -19.1602 2.00000 50 -19.1432 2.00000 51 -18.9003 2.00000 52 -18.8593 2.00000 53 -18.8396 2.00000 54 -18.8261 2.00000 55 -18.8147 2.00000 56 -18.7968 2.00000 57 -18.7789 2.00000 58 -18.7762 2.00000 59 -18.7401 2.00000 60 -18.7286 2.00000 61 -18.6882 2.00000 62 -18.6725 2.00000 63 -13.4698 2.00000 64 -13.4697 2.00000 65 -13.1343 2.00000 66 -13.1309 2.00000 67 -12.8985 2.00000 68 -12.8951 2.00000 69 -12.7552 2.00000 70 -12.7509 2.00000 71 -11.6276 2.00000 72 -11.6272 2.00000 73 -11.6049 2.00000 74 -11.6031 2.00000 75 -11.5685 2.00000 76 -11.5679 2.00000 77 -11.1723 2.00000 78 -11.1649 2.00000 79 -11.1489 2.00000 80 -11.1425 2.00000 81 -11.1283 2.00000 82 -11.1266 2.00000 83 -11.1199 2.00000 84 -11.1104 2.00000 85 -11.0987 2.00000 86 -11.0936 2.00000 87 -11.0766 2.00000 88 -11.0736 2.00000 89 -11.0490 2.00000 90 -11.0484 2.00000 91 -11.0470 2.00000 92 -11.0447 2.00000 93 -11.0357 2.00000 94 -11.0342 2.00000 95 -9.5653 2.00000 96 -9.3726 2.00000 97 -9.3268 2.00000 98 -9.1481 2.00000 99 -9.0014 2.00000 100 -8.8028 2.00000 101 -8.7942 2.00000 102 -8.6513 2.00000 103 -8.0289 2.00000 104 -7.9872 2.00000 105 -7.8182 2.00000 106 -7.7556 2.00000 107 -7.7443 2.00000 108 -7.7383 2.00000 109 -7.6947 2.00000 110 -7.6901 2.00000 111 -7.5746 2.00000 112 -7.5582 2.00000 113 -7.5250 2.00000 114 -7.5196 2.00000 115 -7.4764 2.00000 116 -7.4404 2.00000 117 -7.4374 2.00000 118 -7.3876 2.00000 119 -7.3443 2.00000 120 -7.3043 2.00000 121 -7.2924 2.00000 122 -7.2575 2.00000 123 -7.1339 2.00000 124 -7.1272 2.00000 125 -7.0506 2.00000 126 -6.9684 2.00000 127 -6.9544 2.00000 128 -6.9484 2.00000 129 -6.7778 2.00000 130 -6.7470 2.00000 131 -6.6803 2.00000 132 -6.6533 2.00000 133 -6.6441 2.00000 134 -6.6019 2.00000 135 -6.5935 2.00000 136 -6.5059 2.00000 137 -6.4496 2.00000 138 -6.3318 2.00000 139 -6.2737 2.00000 140 -6.2581 2.00000 141 -6.2369 2.00000 142 -6.1637 2.00000 143 -6.1440 2.00000 144 -6.0745 2.00000 145 -5.9055 2.00000 146 -5.8874 2.00000 147 -5.7229 2.00000 148 -5.6659 2.00000 149 -5.4411 2.00000 150 -5.3774 2.00000 151 -5.1979 2.00000 152 -5.1927 2.00000 153 -5.0570 2.00000 154 -4.9732 2.00000 155 -4.9415 2.00000 156 -4.8046 2.00000 157 -4.7833 2.00000 158 -4.7762 2.00000 159 -4.6803 2.00000 160 -4.6621 2.00000 161 -4.6173 2.00000 162 -4.5926 2.00000 163 -4.5290 2.00000 164 -4.4388 2.00000 165 -4.3227 2.00000 166 -4.2811 2.00000 167 -4.2249 2.00000 168 -4.1934 2.00000 169 -3.8834 2.00000 170 -3.8670 2.00000 171 -3.8126 2.00000 172 -3.7676 2.00000 173 -3.6764 2.00000 174 -3.6695 2.00000 175 -3.6011 2.00000 176 -3.5502 2.00000 177 -3.4120 2.00000 178 -3.3718 2.00000 179 -3.3373 2.00000 180 -3.3227 2.00000 181 -3.2862 2.00000 182 -3.2738 2.00000 183 -3.2566 2.00000 184 -3.2292 2.00000 185 -3.2097 2.00000 186 -3.1933 2.00000 187 -3.1738 2.00000 188 -3.1680 2.00000 189 -3.1539 2.00000 190 -3.1405 2.00000 191 -3.0633 2.00000 192 -3.0575 2.00000 193 -3.0205 2.00000 194 -3.0158 2.00000 195 -2.8891 2.00000 196 -2.8562 2.00000 197 -2.8512 2.00000 198 -2.8370 2.00000 199 -2.8195 2.00000 200 -2.7641 2.00000 201 -2.7226 2.00000 202 -2.6845 2.00000 203 -2.5754 2.00000 204 -2.5705 2.00000 205 -2.5698 2.00000 206 -2.5573 2.00000 207 -2.4856 2.00000 208 -2.4853 2.00000 209 -2.3684 2.00000 210 -2.3414 2.00000 211 -2.2843 2.00000 212 -2.2808 2.00000 213 -2.2765 2.00000 214 -2.2467 2.00000 215 -2.2269 2.00000 216 -2.2186 2.00000 217 -2.1769 2.00000 218 -2.0899 2.00000 219 -1.9878 2.00000 220 -1.9494 2.00000 221 -1.8701 2.00000 222 -1.8650 2.00000 223 -1.8222 2.00000 224 -1.8002 2.00000 225 -1.7993 2.00000 226 -1.7542 2.00000 227 -1.7510 2.00000 228 -1.6888 2.00000 229 -1.6362 2.00000 230 -1.6172 2.00000 231 -1.5853 2.00000 232 -1.5704 2.00000 233 -1.5604 2.00000 234 -1.5294 2.00000 235 -1.4638 2.00000 236 -1.4616 2.00000 237 -1.4267 2.00000 238 -1.3764 2.00000 239 -1.3671 2.00000 240 -1.3319 2.00000 241 -1.3243 2.00000 242 -1.3097 2.00000 243 -1.2774 2.00000 244 -1.2743 2.00000 245 -1.2702 2.00000 246 -1.2322 2.00000 247 -1.2293 2.00000 248 -1.2018 2.00000 249 -1.1506 2.00000 250 -1.1263 2.00000 251 -1.1002 2.00000 252 -1.0736 2.00000 253 -1.0620 2.00000 254 -1.0609 2.00000 255 -1.0436 2.00000 256 -1.0118 2.00000 257 -0.9919 2.00000 258 -0.9827 2.00000 259 -0.9782 2.00000 260 -0.9716 2.00000 261 -0.8971 2.00000 262 -0.8916 2.00000 263 -0.8914 2.00000 264 -0.8874 2.00000 265 -0.8294 2.00000 266 -0.8254 2.00000 267 -0.7807 2.00000 268 -0.7343 2.00000 269 -0.7242 2.00000 270 -0.6649 2.00000 271 -0.6619 2.00000 272 -0.6427 2.00000 273 -0.6222 2.00000 274 -0.6083 2.00000 275 -0.5786 2.00000 276 -0.5528 2.00000 277 -0.4694 2.00000 278 -0.4600 2.00000 279 -0.3679 2.00000 280 -0.3240 2.00000 281 5.1904 0.00000 282 5.4526 0.00000 283 6.1954 0.00000 284 6.2259 0.00000 285 6.3086 0.00000 286 6.3336 0.00000 287 6.6752 0.00000 288 6.6938 0.00000 289 6.8105 0.00000 290 6.8224 0.00000 291 7.0277 0.00000 292 7.0837 0.00000 293 7.1611 0.00000 294 7.1903 0.00000 295 7.1906 0.00000 296 7.2803 0.00000 297 7.2917 0.00000 298 7.3924 0.00000 299 7.5219 0.00000 300 7.5987 0.00000 301 7.6272 0.00000 302 7.6486 0.00000 303 7.6791 0.00000 304 7.7314 0.00000 305 7.7745 0.00000 306 7.8699 0.00000 307 7.8955 0.00000 308 7.9224 0.00000 309 7.9308 0.00000 310 7.9813 0.00000 311 7.9996 0.00000 312 8.0582 0.00000 313 8.0589 0.00000 314 8.0878 0.00000 315 8.1055 0.00000 316 8.1061 0.00000 317 8.1844 0.00000 318 8.1876 0.00000 319 8.2396 0.00000 320 8.2562 0.00000 321 8.2640 0.00000 322 8.2917 0.00000 323 8.3171 0.00000 324 8.3583 0.00000 325 8.4623 0.00000 326 8.4752 0.00000 327 8.5397 0.00000 328 8.5534 0.00000 329 8.5697 0.00000 330 8.6007 0.00000 331 8.6334 0.00000 332 8.6843 0.00000 333 8.7089 0.00000 334 8.7336 0.00000 335 8.7454 0.00000 336 8.7460 0.00000 337 8.8372 0.00000 338 8.8837 0.00000 339 8.9183 0.00000 340 8.9478 0.00000 341 8.9824 0.00000 342 8.9951 0.00000 343 9.0038 0.00000 344 9.0206 0.00000 345 9.0273 0.00000 346 9.1206 0.00000 347 9.1361 0.00000 348 9.1596 0.00000 349 9.1686 0.00000 350 9.1965 0.00000 351 9.2157 0.00000 352 9.2664 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1054 2.00000 2 -28.1054 2.00000 3 -27.6126 2.00000 4 -27.6125 2.00000 5 -27.5546 2.00000 6 -27.5546 2.00000 7 -27.5480 2.00000 8 -27.5480 2.00000 9 -23.5723 2.00000 10 -23.5638 2.00000 11 -23.4988 2.00000 12 -23.4934 2.00000 13 -23.0450 2.00000 14 -23.0389 2.00000 15 -22.9866 2.00000 16 -22.9834 2.00000 17 -19.9240 2.00000 18 -19.9129 2.00000 19 -19.8426 2.00000 20 -19.8382 2.00000 21 -19.8066 2.00000 22 -19.8062 2.00000 23 -19.7604 2.00000 24 -19.7258 2.00000 25 -19.6899 2.00000 26 -19.6791 2.00000 27 -19.6466 2.00000 28 -19.6423 2.00000 29 -19.6332 2.00000 30 -19.6316 2.00000 31 -19.5864 2.00000 32 -19.5710 2.00000 33 -19.5613 2.00000 34 -19.5601 2.00000 35 -19.5483 2.00000 36 -19.4822 2.00000 37 -19.3657 2.00000 38 -19.3517 2.00000 39 -19.3207 2.00000 40 -19.3086 2.00000 41 -19.3078 2.00000 42 -19.3025 2.00000 43 -19.2498 2.00000 44 -19.2458 2.00000 45 -19.2444 2.00000 46 -19.2203 2.00000 47 -19.1959 2.00000 48 -19.1836 2.00000 49 -19.1567 2.00000 50 -19.1471 2.00000 51 -18.9009 2.00000 52 -18.8592 2.00000 53 -18.8396 2.00000 54 -18.8265 2.00000 55 -18.8149 2.00000 56 -18.7961 2.00000 57 -18.7783 2.00000 58 -18.7764 2.00000 59 -18.7405 2.00000 60 -18.7288 2.00000 61 -18.6885 2.00000 62 -18.6725 2.00000 63 -13.4704 2.00000 64 -13.4692 2.00000 65 -13.1343 2.00000 66 -13.1307 2.00000 67 -12.8971 2.00000 68 -12.8966 2.00000 69 -12.7530 2.00000 70 -12.7529 2.00000 71 -11.6278 2.00000 72 -11.6273 2.00000 73 -11.6044 2.00000 74 -11.6036 2.00000 75 -11.5683 2.00000 76 -11.5681 2.00000 77 -11.1693 2.00000 78 -11.1691 2.00000 79 -11.1464 2.00000 80 -11.1461 2.00000 81 -11.1239 2.00000 82 -11.1231 2.00000 83 -11.1200 2.00000 84 -11.1188 2.00000 85 -11.0948 2.00000 86 -11.0946 2.00000 87 -11.0755 2.00000 88 -11.0753 2.00000 89 -11.0483 2.00000 90 -11.0481 2.00000 91 -11.0467 2.00000 92 -11.0466 2.00000 93 -11.0349 2.00000 94 -11.0347 2.00000 95 -9.5646 2.00000 96 -9.3731 2.00000 97 -9.3274 2.00000 98 -9.1490 2.00000 99 -8.9922 2.00000 100 -8.8129 2.00000 101 -8.7955 2.00000 102 -8.6480 2.00000 103 -8.0109 2.00000 104 -8.0003 2.00000 105 -7.8131 2.00000 106 -7.7726 2.00000 107 -7.7507 2.00000 108 -7.7178 2.00000 109 -7.6841 2.00000 110 -7.6489 2.00000 111 -7.6393 2.00000 112 -7.5771 2.00000 113 -7.5276 2.00000 114 -7.5246 2.00000 115 -7.4701 2.00000 116 -7.4271 2.00000 117 -7.4247 2.00000 118 -7.3903 2.00000 119 -7.3425 2.00000 120 -7.3252 2.00000 121 -7.2756 2.00000 122 -7.2456 2.00000 123 -7.1395 2.00000 124 -7.1207 2.00000 125 -7.0750 2.00000 126 -6.9466 2.00000 127 -6.9414 2.00000 128 -6.9305 2.00000 129 -6.8223 2.00000 130 -6.7494 2.00000 131 -6.7059 2.00000 132 -6.6666 2.00000 133 -6.6373 2.00000 134 -6.5832 2.00000 135 -6.5791 2.00000 136 -6.5148 2.00000 137 -6.4295 2.00000 138 -6.3042 2.00000 139 -6.2986 2.00000 140 -6.2538 2.00000 141 -6.2423 2.00000 142 -6.1601 2.00000 143 -6.1556 2.00000 144 -6.0742 2.00000 145 -5.9054 2.00000 146 -5.8881 2.00000 147 -5.7031 2.00000 148 -5.6869 2.00000 149 -5.4117 2.00000 150 -5.3874 2.00000 151 -5.2243 2.00000 152 -5.1966 2.00000 153 -5.0306 2.00000 154 -5.0204 2.00000 155 -4.8713 2.00000 156 -4.8335 2.00000 157 -4.7732 2.00000 158 -4.7272 2.00000 159 -4.7270 2.00000 160 -4.6799 2.00000 161 -4.6141 2.00000 162 -4.5886 2.00000 163 -4.4989 2.00000 164 -4.4846 2.00000 165 -4.3220 2.00000 166 -4.2870 2.00000 167 -4.2335 2.00000 168 -4.1866 2.00000 169 -3.8929 2.00000 170 -3.8638 2.00000 171 -3.8163 2.00000 172 -3.7591 2.00000 173 -3.6738 2.00000 174 -3.6686 2.00000 175 -3.5931 2.00000 176 -3.5417 2.00000 177 -3.4008 2.00000 178 -3.3977 2.00000 179 -3.3322 2.00000 180 -3.3294 2.00000 181 -3.3040 2.00000 182 -3.2775 2.00000 183 -3.2565 2.00000 184 -3.2316 2.00000 185 -3.2279 2.00000 186 -3.1803 2.00000 187 -3.1693 2.00000 188 -3.1489 2.00000 189 -3.1260 2.00000 190 -3.1252 2.00000 191 -3.0833 2.00000 192 -3.0377 2.00000 193 -3.0289 2.00000 194 -3.0162 2.00000 195 -2.8891 2.00000 196 -2.8479 2.00000 197 -2.8277 2.00000 198 -2.8270 2.00000 199 -2.7981 2.00000 200 -2.7874 2.00000 201 -2.7295 2.00000 202 -2.7241 2.00000 203 -2.5818 2.00000 204 -2.5780 2.00000 205 -2.5659 2.00000 206 -2.5594 2.00000 207 -2.4854 2.00000 208 -2.4824 2.00000 209 -2.3421 2.00000 210 -2.3131 2.00000 211 -2.3048 2.00000 212 -2.2993 2.00000 213 -2.2663 2.00000 214 -2.2385 2.00000 215 -2.2354 2.00000 216 -2.2336 2.00000 217 -2.1725 2.00000 218 -2.1075 2.00000 219 -1.9960 2.00000 220 -1.9491 2.00000 221 -1.8725 2.00000 222 -1.8520 2.00000 223 -1.8382 2.00000 224 -1.8126 2.00000 225 -1.7910 2.00000 226 -1.7533 2.00000 227 -1.7405 2.00000 228 -1.7077 2.00000 229 -1.6363 2.00000 230 -1.6293 2.00000 231 -1.5826 2.00000 232 -1.5699 2.00000 233 -1.5313 2.00000 234 -1.5192 2.00000 235 -1.4728 2.00000 236 -1.4524 2.00000 237 -1.4254 2.00000 238 -1.3788 2.00000 239 -1.3570 2.00000 240 -1.3499 2.00000 241 -1.3388 2.00000 242 -1.2950 2.00000 243 -1.2736 2.00000 244 -1.2700 2.00000 245 -1.2686 2.00000 246 -1.2409 2.00000 247 -1.2183 2.00000 248 -1.1911 2.00000 249 -1.1876 2.00000 250 -1.1132 2.00000 251 -1.1047 2.00000 252 -1.0973 2.00000 253 -1.0523 2.00000 254 -1.0477 2.00000 255 -1.0427 2.00000 256 -1.0240 2.00000 257 -1.0065 2.00000 258 -0.9655 2.00000 259 -0.9639 2.00000 260 -0.9454 2.00000 261 -0.9168 2.00000 262 -0.9077 2.00000 263 -0.8928 2.00000 264 -0.8887 2.00000 265 -0.8085 2.00000 266 -0.8070 2.00000 267 -0.7812 2.00000 268 -0.7294 2.00000 269 -0.7192 2.00000 270 -0.6644 2.00000 271 -0.6634 2.00000 272 -0.6421 2.00000 273 -0.6336 2.00000 274 -0.6220 2.00000 275 -0.5711 2.00000 276 -0.5657 2.00000 277 -0.5179 2.00000 278 -0.3898 2.00000 279 -0.3727 2.00000 280 -0.3503 2.00000 281 5.3821 0.00000 282 5.6503 0.00000 283 5.7511 0.00000 284 5.8853 0.00000 285 6.4142 0.00000 286 6.4478 0.00000 287 6.5861 0.00000 288 6.6373 0.00000 289 6.8545 0.00000 290 6.9105 0.00000 291 7.0485 0.00000 292 7.1259 0.00000 293 7.1873 0.00000 294 7.2086 0.00000 295 7.2440 0.00000 296 7.3683 0.00000 297 7.4088 0.00000 298 7.4681 0.00000 299 7.4961 0.00000 300 7.5731 0.00000 301 7.5957 0.00000 302 7.6532 0.00000 303 7.7046 0.00000 304 7.7622 0.00000 305 7.8349 0.00000 306 7.8492 0.00000 307 7.8646 0.00000 308 7.8773 0.00000 309 7.9326 0.00000 310 7.9393 0.00000 311 7.9637 0.00000 312 7.9659 0.00000 313 8.0562 0.00000 314 8.0682 0.00000 315 8.1024 0.00000 316 8.1068 0.00000 317 8.1334 0.00000 318 8.1450 0.00000 319 8.2464 0.00000 320 8.2711 0.00000 321 8.3360 0.00000 322 8.3495 0.00000 323 8.3755 0.00000 324 8.3766 0.00000 325 8.3984 0.00000 326 8.4647 0.00000 327 8.5024 0.00000 328 8.5249 0.00000 329 8.5800 0.00000 330 8.5880 0.00000 331 8.6099 0.00000 332 8.6234 0.00000 333 8.6758 0.00000 334 8.7223 0.00000 335 8.7261 0.00000 336 8.7586 0.00000 337 8.8301 0.00000 338 8.8448 0.00000 339 8.9210 0.00000 340 8.9397 0.00000 341 8.9572 0.00000 342 9.0023 0.00000 343 9.0138 0.00000 344 9.0276 0.00000 345 9.0771 0.00000 346 9.1027 0.00000 347 9.1236 0.00000 348 9.1301 0.00000 349 9.2181 0.00000 350 9.2233 0.00000 351 9.2357 0.00000 352 9.2850 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1054 2.00000 2 -28.1054 2.00000 3 -27.6126 2.00000 4 -27.6125 2.00000 5 -27.5547 2.00000 6 -27.5545 2.00000 7 -27.5480 2.00000 8 -27.5479 2.00000 9 -23.5715 2.00000 10 -23.5646 2.00000 11 -23.4996 2.00000 12 -23.4926 2.00000 13 -23.0455 2.00000 14 -23.0383 2.00000 15 -22.9861 2.00000 16 -22.9841 2.00000 17 -19.9302 2.00000 18 -19.9047 2.00000 19 -19.8425 2.00000 20 -19.8381 2.00000 21 -19.8118 2.00000 22 -19.8033 2.00000 23 -19.7545 2.00000 24 -19.7355 2.00000 25 -19.6907 2.00000 26 -19.6701 2.00000 27 -19.6480 2.00000 28 -19.6471 2.00000 29 -19.6335 2.00000 30 -19.6324 2.00000 31 -19.5840 2.00000 32 -19.5675 2.00000 33 -19.5620 2.00000 34 -19.5615 2.00000 35 -19.5505 2.00000 36 -19.4819 2.00000 37 -19.3630 2.00000 38 -19.3527 2.00000 39 -19.3232 2.00000 40 -19.3109 2.00000 41 -19.3032 2.00000 42 -19.3028 2.00000 43 -19.2493 2.00000 44 -19.2464 2.00000 45 -19.2412 2.00000 46 -19.2276 2.00000 47 -19.1971 2.00000 48 -19.1769 2.00000 49 -19.1548 2.00000 50 -19.1510 2.00000 51 -18.9002 2.00000 52 -18.8603 2.00000 53 -18.8396 2.00000 54 -18.8271 2.00000 55 -18.8152 2.00000 56 -18.7954 2.00000 57 -18.7777 2.00000 58 -18.7764 2.00000 59 -18.7405 2.00000 60 -18.7289 2.00000 61 -18.6888 2.00000 62 -18.6724 2.00000 63 -13.4712 2.00000 64 -13.4685 2.00000 65 -13.1343 2.00000 66 -13.1305 2.00000 67 -12.8981 2.00000 68 -12.8955 2.00000 69 -12.7552 2.00000 70 -12.7507 2.00000 71 -11.6281 2.00000 72 -11.6274 2.00000 73 -11.6057 2.00000 74 -11.6023 2.00000 75 -11.5684 2.00000 76 -11.5680 2.00000 77 -11.1721 2.00000 78 -11.1651 2.00000 79 -11.1494 2.00000 80 -11.1420 2.00000 81 -11.1277 2.00000 82 -11.1275 2.00000 83 -11.1193 2.00000 84 -11.1119 2.00000 85 -11.0996 2.00000 86 -11.0932 2.00000 87 -11.0768 2.00000 88 -11.0731 2.00000 89 -11.0495 2.00000 90 -11.0493 2.00000 91 -11.0466 2.00000 92 -11.0443 2.00000 93 -11.0356 2.00000 94 -11.0339 2.00000 95 -9.5607 2.00000 96 -9.3775 2.00000 97 -9.3273 2.00000 98 -9.1503 2.00000 99 -8.9855 2.00000 100 -8.8146 2.00000 101 -8.8041 2.00000 102 -8.6432 2.00000 103 -8.0236 2.00000 104 -7.9673 2.00000 105 -7.8139 2.00000 106 -7.8026 2.00000 107 -7.7479 2.00000 108 -7.7104 2.00000 109 -7.6832 2.00000 110 -7.6795 2.00000 111 -7.6036 2.00000 112 -7.5633 2.00000 113 -7.5385 2.00000 114 -7.4993 2.00000 115 -7.4695 2.00000 116 -7.4497 2.00000 117 -7.4260 2.00000 118 -7.4074 2.00000 119 -7.3540 2.00000 120 -7.3184 2.00000 121 -7.2879 2.00000 122 -7.2118 2.00000 123 -7.1618 2.00000 124 -7.1275 2.00000 125 -7.0447 2.00000 126 -6.9459 2.00000 127 -6.9402 2.00000 128 -6.9266 2.00000 129 -6.8389 2.00000 130 -6.7555 2.00000 131 -6.7016 2.00000 132 -6.6711 2.00000 133 -6.6568 2.00000 134 -6.5929 2.00000 135 -6.5566 2.00000 136 -6.5081 2.00000 137 -6.4197 2.00000 138 -6.3074 2.00000 139 -6.2910 2.00000 140 -6.2553 2.00000 141 -6.2413 2.00000 142 -6.1857 2.00000 143 -6.1361 2.00000 144 -6.0727 2.00000 145 -5.9227 2.00000 146 -5.8643 2.00000 147 -5.7147 2.00000 148 -5.6904 2.00000 149 -5.4250 2.00000 150 -5.3361 2.00000 151 -5.2568 2.00000 152 -5.1923 2.00000 153 -5.0586 2.00000 154 -5.0063 2.00000 155 -4.9079 2.00000 156 -4.7881 2.00000 157 -4.7449 2.00000 158 -4.7290 2.00000 159 -4.7169 2.00000 160 -4.6937 2.00000 161 -4.6198 2.00000 162 -4.5837 2.00000 163 -4.5492 2.00000 164 -4.4638 2.00000 165 -4.3144 2.00000 166 -4.2963 2.00000 167 -4.2352 2.00000 168 -4.1887 2.00000 169 -3.8959 2.00000 170 -3.8584 2.00000 171 -3.8235 2.00000 172 -3.7551 2.00000 173 -3.6826 2.00000 174 -3.6711 2.00000 175 -3.5469 2.00000 176 -3.5369 2.00000 177 -3.4236 2.00000 178 -3.3998 2.00000 179 -3.3340 2.00000 180 -3.3092 2.00000 181 -3.3017 2.00000 182 -3.2903 2.00000 183 -3.2726 2.00000 184 -3.2330 2.00000 185 -3.2123 2.00000 186 -3.1799 2.00000 187 -3.1518 2.00000 188 -3.1378 2.00000 189 -3.1251 2.00000 190 -3.1194 2.00000 191 -3.0802 2.00000 192 -3.0683 2.00000 193 -3.0558 2.00000 194 -3.0124 2.00000 195 -2.8885 2.00000 196 -2.8798 2.00000 197 -2.8314 2.00000 198 -2.7870 2.00000 199 -2.7821 2.00000 200 -2.7706 2.00000 201 -2.7312 2.00000 202 -2.7259 2.00000 203 -2.5948 2.00000 204 -2.5805 2.00000 205 -2.5643 2.00000 206 -2.5546 2.00000 207 -2.4743 2.00000 208 -2.4741 2.00000 209 -2.3871 2.00000 210 -2.3065 2.00000 211 -2.3061 2.00000 212 -2.2758 2.00000 213 -2.2638 2.00000 214 -2.2538 2.00000 215 -2.2452 2.00000 216 -2.2147 2.00000 217 -2.1554 2.00000 218 -2.1237 2.00000 219 -2.0044 2.00000 220 -1.9474 2.00000 221 -1.8760 2.00000 222 -1.8512 2.00000 223 -1.8435 2.00000 224 -1.8338 2.00000 225 -1.7849 2.00000 226 -1.7520 2.00000 227 -1.7329 2.00000 228 -1.7264 2.00000 229 -1.6325 2.00000 230 -1.6063 2.00000 231 -1.5830 2.00000 232 -1.5826 2.00000 233 -1.5380 2.00000 234 -1.4991 2.00000 235 -1.4567 2.00000 236 -1.4320 2.00000 237 -1.4308 2.00000 238 -1.3901 2.00000 239 -1.3878 2.00000 240 -1.3396 2.00000 241 -1.3291 2.00000 242 -1.3243 2.00000 243 -1.3215 2.00000 244 -1.2929 2.00000 245 -1.2485 2.00000 246 -1.2428 2.00000 247 -1.2212 2.00000 248 -1.1689 2.00000 249 -1.1615 2.00000 250 -1.1299 2.00000 251 -1.0886 2.00000 252 -1.0704 2.00000 253 -1.0680 2.00000 254 -1.0541 2.00000 255 -1.0198 2.00000 256 -0.9941 2.00000 257 -0.9904 2.00000 258 -0.9756 2.00000 259 -0.9617 2.00000 260 -0.9451 2.00000 261 -0.9443 2.00000 262 -0.9194 2.00000 263 -0.9033 2.00000 264 -0.8905 2.00000 265 -0.8145 2.00000 266 -0.7879 2.00000 267 -0.7784 2.00000 268 -0.7262 2.00000 269 -0.7060 2.00000 270 -0.6845 2.00000 271 -0.6601 2.00000 272 -0.6435 2.00000 273 -0.6395 2.00000 274 -0.6207 2.00000 275 -0.5788 2.00000 276 -0.5582 2.00000 277 -0.5106 2.00000 278 -0.4382 2.00000 279 -0.3621 2.00000 280 -0.3223 2.00000 281 5.4853 0.00000 282 5.6836 0.00000 283 5.8897 0.00000 284 5.8959 0.00000 285 6.1225 0.00000 286 6.1939 0.00000 287 6.3901 0.00000 288 6.7746 0.00000 289 6.9360 0.00000 290 6.9595 0.00000 291 7.1529 0.00000 292 7.1858 0.00000 293 7.2024 0.00000 294 7.2027 0.00000 295 7.3250 0.00000 296 7.3476 0.00000 297 7.4088 0.00000 298 7.4466 0.00000 299 7.5714 0.00000 300 7.5917 0.00000 301 7.6463 0.00000 302 7.6664 0.00000 303 7.7113 0.00000 304 7.7439 0.00000 305 7.7803 0.00000 306 7.8184 0.00000 307 7.8702 0.00000 308 7.8740 0.00000 309 7.9023 0.00000 310 7.9377 0.00000 311 7.9718 0.00000 312 8.0149 0.00000 313 8.0239 0.00000 314 8.0889 0.00000 315 8.1082 0.00000 316 8.1249 0.00000 317 8.1325 0.00000 318 8.1748 0.00000 319 8.1957 0.00000 320 8.2622 0.00000 321 8.2782 0.00000 322 8.3029 0.00000 323 8.3109 0.00000 324 8.3965 0.00000 325 8.4070 0.00000 326 8.4266 0.00000 327 8.5031 0.00000 328 8.5246 0.00000 329 8.5579 0.00000 330 8.6608 0.00000 331 8.6692 0.00000 332 8.6787 0.00000 333 8.7062 0.00000 334 8.7278 0.00000 335 8.7399 0.00000 336 8.8108 0.00000 337 8.8277 0.00000 338 8.8484 0.00000 339 8.8755 0.00000 340 8.9427 0.00000 341 8.9429 0.00000 342 8.9744 0.00000 343 8.9821 0.00000 344 9.0412 0.00000 345 9.0556 0.00000 346 9.0892 0.00000 347 9.1264 0.00000 348 9.1814 0.00000 349 9.2260 0.00000 350 9.2291 0.00000 351 9.2498 0.00000 352 9.2516 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.125 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.125 -2.143 -0.000 -0.002 -0.002 -0.000 -0.002 -0.002 -0.000 -0.000 -16.757 0.000 -0.000 -16.511 0.000 -0.000 -0.001 -0.002 0.000 -16.759 0.001 0.000 -16.512 0.001 -0.002 -0.002 -0.000 0.001 -16.760 -0.000 0.001 -16.513 -0.000 -0.000 -16.511 0.000 -0.000 -16.260 0.000 -0.000 -0.001 -0.002 0.000 -16.512 0.001 0.000 -16.261 0.001 -0.001 -0.002 -0.000 0.001 -16.513 -0.000 0.001 -16.263 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.031 0.000 0.020 0.031 0.000 0.000 -0.000 -0.001 0.001 -0.006 0.217 0.000 0.095 0.036 0.000 -0.081 -0.019 0.000 0.000 0.003 0.000 -0.002 0.000 0.000 3.334 0.000 0.000 -1.307 0.000 0.000 0.032 0.015 0.000 0.000 0.000 -0.020 0.095 0.000 3.321 0.029 0.000 -1.310 -0.018 0.000 0.000 0.036 -0.015 -0.010 -0.031 0.036 0.000 0.029 3.172 0.000 -0.018 -1.174 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 -1.307 0.000 0.000 1.292 0.000 0.000 -0.025 -0.013 0.000 0.000 0.000 0.020 -0.081 0.000 -1.310 -0.018 0.000 1.309 0.008 0.000 0.000 -0.029 0.016 0.010 0.031 -0.019 0.000 -0.018 -1.174 0.000 0.008 1.186 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.032 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 -0.000 0.003 0.000 0.036 -0.024 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.015 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.010 0.000 0.000 0.010 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985500 Edisp (eV): -12.58484 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.39747 1156.39747 1156.39747 Ewald -5224.78061 -8181.19243 -7472.53505 -0.00000 -0.00000 428.58004 Hartree 5994.76149 3905.01688 4288.10698 -0.00001 -0.00002 291.07704 E(xc) -2509.80971 -2513.69797 -2511.98829 0.00014 0.00002 1.20523 Local -9055.05606 -4187.56168 -5138.80150 0.00178 0.00004 -693.43337 n-local -688.19928 -695.92356 -691.20691 -0.01479 0.00058 -0.95506 augment 157.50898 168.57891 158.24183 -0.00154 0.00008 -1.09358 Kinetic 10183.01857 10362.60965 10225.27826 0.06217 -0.00035 -25.79565 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87155 -14.46348 -13.71353 0.00000 0.00000 0.39217 ------------------------------------------------------------------------------------- Total -0.03069 -0.23621 -0.22074 0.00000 0.00000 -0.02317 in kB -0.03293 -0.25345 -0.23685 0.00000 0.00000 -0.02486 external pressure = -0.17 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.20 direct lattice vectors reciprocal lattice vectors 19.672303591 0.000000000 -0.078479070 0.050851047 -0.062300433 0.004552003 9.836151796 8.025626364 -0.039239535 0.000000000 0.124600867 0.000000000 -0.846918416 0.000000000 9.461042159 0.000421808 0.000000000 0.105734360 length of vectors 19.672460130 12.694963585 9.498873067 0.080547462 0.124600867 0.105735201 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.149E-05 0.546E+02 0.130E+03 0.326E-11 -.552E+02 0.724E+00 0.000E+00 0.558E+00 0.361E-02 -.102E-06 -.968E-03 0.131E+03 -.149E-05 -.546E+02 -.130E+03 0.682E-11 0.552E+02 -.724E+00 0.000E+00 -.558E+00 -.361E-02 0.102E-06 0.968E-03 -.134E+03 -.106E-05 0.509E+02 0.132E+03 0.280E-12 -.515E+02 0.111E+01 -.169E-20 0.506E+00 -.245E-02 -.354E-06 -.836E-02 0.134E+03 0.106E-05 -.509E+02 -.132E+03 -.216E-12 0.515E+02 -.111E+01 0.169E-20 -.506E+00 0.245E-02 0.354E-06 0.836E-02 -.329E+02 -.764E+02 -.642E+02 0.324E+02 0.758E+02 0.649E+02 0.420E+00 0.595E+00 -.587E+00 0.761E-03 -.261E-02 -.289E-02 0.329E+02 -.764E+02 0.642E+02 -.324E+02 0.758E+02 -.649E+02 -.420E+00 0.595E+00 0.587E+00 -.762E-03 -.261E-02 0.289E-02 0.329E+02 0.764E+02 0.642E+02 -.324E+02 -.758E+02 -.649E+02 -.420E+00 -.595E+00 0.587E+00 -.761E-03 0.261E-02 0.289E-02 -.329E+02 0.764E+02 -.642E+02 0.324E+02 -.758E+02 0.649E+02 0.420E+00 -.595E+00 -.587E+00 0.762E-03 0.261E-02 -.289E-02 -.750E-12 0.249E-13 -.198E-11 0.271E-11 -.767E-11 -.371E-11 0.732E-27 0.000E+00 -.101E-27 -.108E-12 0.313E-12 0.253E-12 0.152E-13 0.107E-12 0.282E-13 0.359E-12 0.252E-13 0.222E-12 -.656E-27 0.000E+00 0.404E-27 -.543E-13 -.665E-12 -.865E-12 -.501E-13 -.676E-13 0.342E-14 0.586E-12 -.556E-12 -.472E-12 -.379E-27 0.000E+00 0.000E+00 0.406E-12 -.899E-14 0.182E-11 -.392E-12 -.301E-12 0.188E-11 0.132E-12 -.333E-15 -.524E-12 -.107E-27 0.000E+00 -.505E-28 0.129E-12 -.493E-12 0.868E-12 -.153E+01 0.512E+01 0.764E+01 0.148E+01 -.503E+01 -.840E+01 0.361E-01 -.618E-01 0.730E+00 0.203E-03 -.789E-03 0.450E-03 0.153E+01 0.512E+01 -.764E+01 -.148E+01 -.503E+01 0.840E+01 -.361E-01 -.618E-01 -.730E+00 -.203E-03 -.789E-03 -.450E-03 0.153E+01 -.512E+01 -.764E+01 -.148E+01 0.503E+01 0.840E+01 -.361E-01 0.618E-01 -.730E+00 -.203E-03 0.789E-03 -.450E-03 -.153E+01 -.512E+01 0.764E+01 0.148E+01 0.503E+01 -.840E+01 0.361E-01 0.618E-01 0.730E+00 0.203E-03 0.789E-03 0.450E-03 -.642E+02 -.533E+01 -.129E+01 0.634E+02 0.391E+01 0.262E+01 0.870E+00 0.144E+01 -.135E+01 0.103E-03 -.260E-02 -.149E-02 0.642E+02 -.533E+01 0.129E+01 -.634E+02 0.391E+01 -.262E+01 -.870E+00 0.144E+01 0.135E+01 -.103E-03 -.260E-02 0.149E-02 0.642E+02 0.533E+01 0.129E+01 -.634E+02 -.391E+01 -.262E+01 -.870E+00 -.144E+01 0.135E+01 -.103E-03 0.260E-02 0.149E-02 -.642E+02 0.533E+01 -.129E+01 0.634E+02 -.391E+01 0.262E+01 0.870E+00 -.144E+01 -.135E+01 0.103E-03 0.260E-02 -.149E-02 0.389E+02 0.542E+01 0.749E+01 -.411E+02 -.533E+01 -.675E+01 0.215E+01 -.106E+00 -.740E+00 0.160E-02 0.580E-03 -.145E-02 -.389E+02 0.542E+01 -.749E+01 0.411E+02 -.533E+01 0.675E+01 -.215E+01 -.106E+00 0.740E+00 -.161E-02 0.580E-03 0.144E-02 -.389E+02 -.542E+01 -.749E+01 0.411E+02 0.533E+01 0.675E+01 -.215E+01 0.106E+00 0.740E+00 -.160E-02 -.580E-03 0.145E-02 0.389E+02 -.542E+01 0.749E+01 -.411E+02 0.533E+01 -.675E+01 0.215E+01 0.106E+00 -.740E+00 0.161E-02 -.580E-03 -.144E-02 0.283E+02 -.562E-05 -.576E+02 -.287E+02 0.232E-11 0.579E+02 0.485E+00 0.000E+00 -.264E+00 0.707E-03 -.968E-07 0.158E-02 -.283E+02 0.562E-05 0.576E+02 0.287E+02 -.115E-11 -.579E+02 -.485E+00 0.000E+00 0.264E+00 -.707E-03 0.968E-07 -.158E-02 0.153E+02 -.244E-05 0.831E+02 -.154E+02 -.363E-11 -.837E+02 0.139E+00 0.108E-18 0.608E+00 -.868E-02 0.150E-06 -.300E-02 -.153E+02 0.244E-05 -.831E+02 0.154E+02 0.371E-11 0.837E+02 -.139E+00 -.108E-18 -.608E+00 0.868E-02 -.150E-06 0.300E-02 0.227E+02 -.832E+02 0.313E+02 -.229E+02 0.834E+02 -.317E+02 0.262E+00 -.170E+00 0.393E+00 -.206E-03 0.257E-02 0.209E-02 -.227E+02 -.832E+02 -.313E+02 0.229E+02 0.834E+02 0.317E+02 -.262E+00 -.170E+00 -.393E+00 0.206E-03 0.257E-02 -.209E-02 -.227E+02 0.832E+02 -.313E+02 0.229E+02 -.834E+02 0.317E+02 -.262E+00 0.170E+00 -.393E+00 0.206E-03 -.257E-02 -.209E-02 0.227E+02 0.832E+02 0.313E+02 -.229E+02 -.834E+02 -.317E+02 0.262E+00 0.170E+00 0.393E+00 -.206E-03 -.257E-02 0.209E-02 0.315E+02 -.206E+03 0.101E+03 -.417E+02 0.240E+03 -.121E+03 0.103E+02 -.348E+02 0.197E+02 0.112E-02 -.236E-02 0.179E-02 -.315E+02 -.206E+03 -.101E+03 0.417E+02 0.240E+03 0.121E+03 -.103E+02 -.348E+02 -.197E+02 -.112E-02 -.236E-02 -.179E-02 -.315E+02 0.206E+03 -.101E+03 0.417E+02 -.240E+03 0.121E+03 -.103E+02 0.348E+02 -.197E+02 -.112E-02 0.236E-02 -.179E-02 0.315E+02 0.206E+03 0.101E+03 -.417E+02 -.240E+03 -.121E+03 0.103E+02 0.348E+02 0.197E+02 0.112E-02 0.236E-02 0.179E-02 -.370E+01 0.218E+03 0.126E+03 -.592E+01 -.252E+03 -.148E+03 0.967E+01 0.345E+02 0.225E+02 -.319E-02 -.687E-02 -.268E-02 0.370E+01 0.218E+03 -.126E+03 0.592E+01 -.252E+03 0.148E+03 -.967E+01 0.345E+02 -.225E+02 0.319E-02 -.687E-02 0.268E-02 0.370E+01 -.218E+03 -.126E+03 0.592E+01 0.252E+03 0.148E+03 -.967E+01 -.345E+02 -.225E+02 0.319E-02 0.687E-02 0.268E-02 -.370E+01 -.218E+03 0.126E+03 -.592E+01 0.252E+03 -.148E+03 0.967E+01 -.345E+02 0.225E+02 -.319E-02 0.687E-02 -.268E-02 0.276E+02 -.716E+01 -.250E+03 -.420E+02 0.731E+01 0.292E+03 0.145E+02 -.176E+00 -.421E+02 -.175E-02 -.322E-02 -.103E-03 -.276E+02 -.716E+01 0.250E+03 0.420E+02 0.731E+01 -.292E+03 -.145E+02 -.176E+00 0.421E+02 0.175E-02 -.322E-02 0.103E-03 -.276E+02 0.716E+01 0.250E+03 0.420E+02 -.731E+01 -.292E+03 -.145E+02 0.176E+00 0.421E+02 0.175E-02 0.322E-02 0.103E-03 0.276E+02 0.716E+01 -.250E+03 -.420E+02 -.731E+01 0.292E+03 0.145E+02 0.176E+00 -.421E+02 -.175E-02 0.322E-02 -.103E-03 -.193E+02 -.205E+03 0.112E+03 0.114E+02 0.239E+03 -.131E+03 0.795E+01 -.340E+02 0.182E+02 -.813E-03 0.366E-02 -.131E-02 0.193E+02 -.205E+03 -.112E+03 -.114E+02 0.239E+03 0.131E+03 -.795E+01 -.340E+02 -.182E+02 0.813E-03 0.366E-02 0.131E-02 0.193E+02 0.205E+03 -.112E+03 -.114E+02 -.239E+03 0.131E+03 -.795E+01 0.340E+02 -.182E+02 0.813E-03 -.366E-02 0.131E-02 -.193E+02 0.205E+03 0.112E+03 0.114E+02 -.239E+03 -.131E+03 0.795E+01 0.340E+02 0.182E+02 -.813E-03 -.366E-02 -.131E-02 0.248E+02 0.199E+03 0.108E+03 -.358E+02 -.233E+03 -.126E+03 0.111E+02 0.342E+02 0.183E+02 0.367E-03 -.345E-03 -.697E-03 -.248E+02 0.199E+03 -.108E+03 0.358E+02 -.233E+03 0.126E+03 -.111E+02 0.342E+02 -.183E+02 -.367E-03 -.345E-03 0.697E-03 -.248E+02 -.199E+03 -.108E+03 0.358E+02 0.233E+03 0.126E+03 -.111E+02 -.342E+02 -.183E+02 -.367E-03 0.345E-03 0.697E-03 0.248E+02 -.199E+03 0.108E+03 -.358E+02 0.233E+03 -.126E+03 0.111E+02 -.342E+02 0.183E+02 0.367E-03 0.345E-03 -.697E-03 0.387E+02 0.387E+01 -.212E+03 -.501E+02 -.204E+01 0.250E+03 0.115E+02 -.183E+01 -.378E+02 -.343E-02 -.376E-02 -.281E-03 -.387E+02 0.387E+01 0.212E+03 0.501E+02 -.204E+01 -.250E+03 -.115E+02 -.183E+01 0.378E+02 0.343E-02 -.376E-02 0.282E-03 -.387E+02 -.387E+01 0.212E+03 0.501E+02 0.204E+01 -.250E+03 -.115E+02 0.183E+01 0.378E+02 0.343E-02 0.376E-02 0.281E-03 0.387E+02 -.387E+01 -.212E+03 -.501E+02 0.204E+01 0.250E+03 0.115E+02 0.183E+01 -.378E+02 -.343E-02 0.376E-02 -.282E-03 -.252E+03 -.478E+02 -.845E+01 0.292E+03 0.538E+02 0.116E+02 -.408E+02 -.603E+01 -.310E+01 0.630E-02 -.374E-03 -.196E-02 0.252E+03 -.478E+02 0.845E+01 -.292E+03 0.538E+02 -.116E+02 0.408E+02 -.603E+01 0.310E+01 -.630E-02 -.374E-03 0.196E-02 0.252E+03 0.478E+02 0.845E+01 -.292E+03 -.538E+02 -.116E+02 0.408E+02 0.603E+01 0.310E+01 -.630E-02 0.374E-03 0.196E-02 -.252E+03 0.478E+02 -.845E+01 0.292E+03 -.538E+02 0.116E+02 -.408E+02 0.603E+01 -.310E+01 0.630E-02 0.374E-03 -.196E-02 -.265E+03 0.182E+02 0.226E+01 0.312E+03 -.189E+02 -.161E+01 -.467E+02 0.632E+00 -.681E+00 -.508E-02 0.282E-02 0.390E-02 0.265E+03 0.182E+02 -.226E+01 -.312E+03 -.189E+02 0.161E+01 0.467E+02 0.632E+00 0.681E+00 0.508E-02 0.282E-02 -.390E-02 0.265E+03 -.182E+02 -.226E+01 -.312E+03 0.189E+02 0.161E+01 0.467E+02 -.632E+00 0.681E+00 0.508E-02 -.282E-02 -.390E-02 -.265E+03 -.182E+02 0.226E+01 0.312E+03 0.189E+02 -.161E+01 -.467E+02 -.632E+00 -.681E+00 -.508E-02 -.282E-02 0.390E-02 0.658E+00 -.109E-04 -.114E+03 -.118E+02 -.210E-11 0.798E+02 0.112E+02 0.000E+00 0.346E+02 -.226E-01 -.848E-06 0.753E-02 -.658E+00 0.109E-04 0.114E+03 0.118E+02 0.156E-11 -.798E+02 -.112E+02 0.000E+00 -.346E+02 0.226E-01 0.848E-06 -.753E-02 0.378E+01 0.599E-05 -.118E+03 -.954E+01 -.207E-12 0.848E+02 0.576E+01 0.271E-19 0.327E+02 0.422E-02 0.183E-06 0.531E-03 -.378E+01 -.599E-05 0.118E+03 0.954E+01 -.766E-11 -.848E+02 -.576E+01 -.271E-19 -.327E+02 -.422E-02 -.183E-06 -.531E-03 0.203E+02 0.561E+02 0.550E+00 -.228E+02 -.241E+02 -.118E+02 0.252E+01 -.320E+02 0.113E+02 -.366E-02 -.282E-03 -.138E-02 -.203E+02 0.561E+02 -.550E+00 0.228E+02 -.241E+02 0.118E+02 -.252E+01 -.320E+02 -.113E+02 0.366E-02 -.282E-03 0.138E-02 -.203E+02 -.561E+02 -.550E+00 0.228E+02 0.241E+02 0.118E+02 -.252E+01 0.320E+02 -.113E+02 0.366E-02 0.282E-03 0.138E-02 0.203E+02 -.561E+02 0.550E+00 -.228E+02 0.241E+02 -.118E+02 0.252E+01 0.320E+02 0.113E+02 -.366E-02 0.282E-03 -.138E-02 0.164E+02 -.107E+03 0.157E+03 -.512E+02 0.100E+03 -.176E+03 0.348E+02 0.719E+01 0.189E+02 -.262E-02 -.636E-02 -.598E-02 -.164E+02 -.107E+03 -.157E+03 0.512E+02 0.100E+03 0.176E+03 -.348E+02 0.719E+01 -.189E+02 0.262E-02 -.636E-02 0.598E-02 -.164E+02 0.107E+03 -.157E+03 0.512E+02 -.100E+03 0.176E+03 -.348E+02 -.719E+01 -.189E+02 0.262E-02 0.636E-02 0.598E-02 0.164E+02 0.107E+03 0.157E+03 -.512E+02 -.100E+03 -.176E+03 0.348E+02 -.719E+01 0.189E+02 -.262E-02 0.636E-02 -.598E-02 0.218E+02 0.145E+03 0.221E+02 -.548E+02 -.137E+03 -.803E+01 0.330E+02 -.840E+01 -.140E+02 0.570E-02 0.619E-03 -.887E-02 -.218E+02 0.145E+03 -.221E+02 0.548E+02 -.137E+03 0.803E+01 -.330E+02 -.840E+01 0.140E+02 -.570E-02 0.619E-03 0.887E-02 -.218E+02 -.145E+03 -.221E+02 0.548E+02 0.137E+03 0.803E+01 -.330E+02 0.840E+01 0.140E+02 -.570E-02 -.619E-03 0.887E-02 0.218E+02 -.145E+03 0.221E+02 -.548E+02 0.137E+03 -.803E+01 0.330E+02 0.840E+01 -.140E+02 0.570E-02 -.619E-03 -.887E-02 -.190E+02 0.376E+02 -.279E+02 0.397E+02 -.156E+02 0.403E+02 -.207E+02 -.221E+02 -.124E+02 -.885E-03 0.306E-03 0.618E-02 0.190E+02 0.376E+02 0.279E+02 -.397E+02 -.156E+02 -.403E+02 0.207E+02 -.221E+02 0.124E+02 0.886E-03 0.306E-03 -.618E-02 0.190E+02 -.376E+02 0.279E+02 -.397E+02 0.156E+02 -.403E+02 0.207E+02 0.221E+02 0.124E+02 0.885E-03 -.306E-03 -.618E-02 -.190E+02 -.376E+02 -.279E+02 0.397E+02 0.156E+02 0.403E+02 -.207E+02 0.221E+02 -.124E+02 -.886E-03 -.306E-03 0.618E-02 0.289E+02 0.199E-04 -.513E+02 -.573E+02 -.129E-11 0.285E+02 0.284E+02 0.136E-19 0.228E+02 -.352E-02 0.398E-07 0.736E-02 -.289E+02 -.199E-04 0.513E+02 0.573E+02 0.163E-11 -.285E+02 -.284E+02 -.136E-19 -.228E+02 0.352E-02 -.398E-07 -.736E-02 -.694E+02 -.680E-05 -.428E+02 0.772E+02 -.494E-12 0.449E+02 -.775E+01 -.847E-21 -.211E+01 -.971E-03 -.209E-06 0.953E-03 0.694E+02 0.680E-05 0.428E+02 -.772E+02 0.526E-12 -.449E+02 0.775E+01 0.847E-21 0.211E+01 0.971E-03 0.209E-06 -.953E-03 0.390E+02 -.226E-06 -.858E+02 -.438E+02 -.250E-12 0.928E+02 0.476E+01 0.000E+00 -.698E+01 -.300E-03 -.601E-07 0.340E-04 -.390E+02 0.226E-06 0.858E+02 0.438E+02 0.186E-12 -.928E+02 -.476E+01 0.000E+00 0.698E+01 0.300E-03 0.601E-07 -.340E-04 -.547E+02 0.464E-05 -.383E+02 0.616E+02 0.395E-13 0.409E+02 -.693E+01 0.424E-21 -.255E+01 0.216E-03 0.345E-07 0.125E-03 0.547E+02 -.464E-05 0.383E+02 -.616E+02 -.382E-12 -.409E+02 0.693E+01 -.424E-21 0.255E+01 -.216E-03 -.345E-07 -.125E-03 0.462E+02 -.209E-06 -.923E+02 -.511E+02 0.345E-12 0.991E+02 0.496E+01 0.424E-21 -.683E+01 -.643E-04 0.324E-07 0.546E-03 -.462E+02 0.209E-06 0.923E+02 0.511E+02 -.814E-12 -.991E+02 -.496E+01 -.424E-21 0.683E+01 0.643E-04 -.324E-07 -.546E-03 -.356E+02 0.279E+02 -.487E+02 0.399E+02 -.299E+02 0.539E+02 -.433E+01 0.194E+01 -.514E+01 -.683E-03 0.757E-04 -.725E-03 0.356E+02 0.279E+02 0.487E+02 -.399E+02 -.299E+02 -.539E+02 0.433E+01 0.194E+01 0.514E+01 0.683E-03 0.757E-04 0.725E-03 0.356E+02 -.279E+02 0.487E+02 -.399E+02 0.299E+02 -.539E+02 0.433E+01 -.194E+01 0.514E+01 0.683E-03 -.757E-04 0.725E-03 -.356E+02 -.279E+02 -.487E+02 0.399E+02 0.299E+02 0.539E+02 -.433E+01 -.194E+01 -.514E+01 -.683E-03 -.757E-04 -.725E-03 0.431E+02 0.662E+02 0.174E+02 -.477E+02 -.723E+02 -.189E+02 0.462E+01 0.608E+01 0.158E+01 -.513E-03 -.155E-04 -.257E-03 -.431E+02 0.662E+02 -.174E+02 0.477E+02 -.723E+02 0.189E+02 -.462E+01 0.608E+01 -.158E+01 0.513E-03 -.156E-04 0.257E-03 -.431E+02 -.662E+02 -.174E+02 0.477E+02 0.723E+02 0.189E+02 -.462E+01 -.608E+01 -.158E+01 0.513E-03 0.155E-04 0.257E-03 0.431E+02 -.662E+02 0.174E+02 -.477E+02 0.723E+02 -.189E+02 0.462E+01 -.608E+01 0.158E+01 -.513E-03 0.156E-04 -.257E-03 -.631E+02 -.190E+02 0.454E+02 0.701E+02 0.187E+02 -.488E+02 -.701E+01 0.309E+00 0.345E+01 -.862E-03 -.381E-03 -.942E-05 0.631E+02 -.190E+02 -.454E+02 -.701E+02 0.187E+02 0.488E+02 0.701E+01 0.309E+00 -.345E+01 0.862E-03 -.381E-03 0.940E-05 0.631E+02 0.190E+02 -.454E+02 -.701E+02 -.187E+02 0.488E+02 0.701E+01 -.309E+00 -.345E+01 0.862E-03 0.381E-03 0.942E-05 -.631E+02 0.190E+02 0.454E+02 0.701E+02 -.187E+02 -.488E+02 -.701E+01 -.309E+00 0.345E+01 -.862E-03 0.381E-03 -.940E-05 -.179E+02 -.461E+02 -.233E+02 0.190E+02 0.497E+02 0.301E+02 -.112E+01 -.361E+01 -.689E+01 -.264E-03 -.500E-03 -.201E-03 0.179E+02 -.461E+02 0.233E+02 -.190E+02 0.497E+02 -.301E+02 0.112E+01 -.361E+01 0.689E+01 0.264E-03 -.500E-03 0.201E-03 0.179E+02 0.461E+02 0.233E+02 -.190E+02 -.497E+02 -.301E+02 0.112E+01 0.361E+01 0.689E+01 0.264E-03 0.500E-03 0.201E-03 -.179E+02 0.461E+02 -.233E+02 0.190E+02 -.497E+02 0.301E+02 -.112E+01 0.361E+01 -.689E+01 -.264E-03 0.500E-03 -.201E-03 -.331E+02 0.152E+02 0.587E+02 0.362E+02 -.125E+02 -.657E+02 -.309E+01 -.269E+01 0.697E+01 0.437E-04 -.599E-03 -.549E-03 0.331E+02 0.152E+02 -.587E+02 -.362E+02 -.125E+02 0.657E+02 0.309E+01 -.269E+01 -.697E+01 -.436E-04 -.599E-03 0.550E-03 0.331E+02 -.152E+02 -.587E+02 -.362E+02 0.125E+02 0.657E+02 0.309E+01 0.269E+01 -.697E+01 -.437E-04 0.599E-03 0.549E-03 -.331E+02 -.152E+02 0.587E+02 0.362E+02 0.125E+02 -.657E+02 -.309E+01 0.269E+01 0.697E+01 0.436E-04 0.599E-03 -.550E-03 -.427E+02 0.678E+02 -.120E+02 0.473E+02 -.738E+02 0.148E+02 -.463E+01 0.595E+01 -.280E+01 0.344E-03 -.110E-02 -.764E-03 0.427E+02 0.678E+02 0.120E+02 -.473E+02 -.738E+02 -.148E+02 0.463E+01 0.595E+01 0.280E+01 -.344E-03 -.110E-02 0.764E-03 0.427E+02 -.678E+02 0.120E+02 -.473E+02 0.738E+02 -.148E+02 0.463E+01 -.595E+01 0.280E+01 -.344E-03 0.110E-02 0.764E-03 -.427E+02 -.678E+02 -.120E+02 0.473E+02 0.738E+02 0.148E+02 -.463E+01 -.595E+01 -.280E+01 0.344E-03 0.110E-02 -.764E-03 -.120E+01 0.806E+02 -.481E+01 0.175E+01 -.883E+02 0.446E+01 -.572E+00 0.764E+01 0.339E+00 -.325E-03 0.159E-03 0.569E-03 0.120E+01 0.806E+02 0.481E+01 -.175E+01 -.883E+02 -.446E+01 0.572E+00 0.764E+01 -.339E+00 0.325E-03 0.159E-03 -.569E-03 0.120E+01 -.806E+02 0.481E+01 -.175E+01 0.883E+02 -.446E+01 0.572E+00 -.764E+01 -.339E+00 0.325E-03 -.159E-03 -.569E-03 -.120E+01 -.806E+02 -.481E+01 0.175E+01 0.883E+02 0.446E+01 -.572E+00 -.764E+01 0.339E+00 -.325E-03 -.159E-03 0.569E-03 0.428E+02 -.101E+02 0.221E+02 -.493E+02 0.118E+02 -.261E+02 0.645E+01 -.169E+01 0.397E+01 -.274E-03 -.265E-03 0.561E-03 -.428E+02 -.101E+02 -.221E+02 0.493E+02 0.118E+02 0.261E+02 -.645E+01 -.169E+01 -.397E+01 0.274E-03 -.265E-03 -.561E-03 -.428E+02 0.101E+02 -.221E+02 0.493E+02 -.118E+02 0.261E+02 -.645E+01 0.169E+01 -.397E+01 0.274E-03 0.265E-03 -.561E-03 0.428E+02 0.101E+02 0.221E+02 -.493E+02 -.118E+02 -.261E+02 0.645E+01 0.169E+01 0.397E+01 -.274E-03 0.265E-03 0.561E-03 -.595E+02 0.560E-05 0.175E+02 0.665E+02 -.411E-12 -.200E+02 -.697E+01 -.169E-20 0.259E+01 0.233E-03 0.413E-07 -.334E-04 0.595E+02 -.560E-05 -.175E+02 -.665E+02 0.495E-12 0.200E+02 0.697E+01 0.169E-20 -.259E+01 -.233E-03 -.413E-07 0.334E-04 0.132E+02 0.164E-05 -.800E+02 -.136E+02 -.230E-12 0.881E+02 0.431E+00 0.000E+00 -.810E+01 -.138E-03 0.411E-07 -.510E-03 -.132E+02 -.164E-05 0.800E+02 0.136E+02 0.165E-12 -.881E+02 -.431E+00 0.000E+00 0.810E+01 0.138E-03 -.411E-07 0.510E-03 ----------------------------------------------------------------------------------------------- -.143E-09 0.191E-10 0.185E-10 0.711E-14 0.424E-12 -.142E-13 -.356E-13 -.444E-14 0.888E-14 -.494E-11 -.247E-10 -.445E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35040 0.00000 3.85951 -0.008165 -0.000000 0.009454 5.47498 0.00000 5.52305 0.008165 -0.000000 -0.009454 2.97170 0.00000 8.96168 0.004522 -0.000000 0.003034 15.85368 0.00000 0.42089 -0.004522 -0.000000 -0.003034 22.79806 4.93257 7.86817 0.000701 0.003849 0.003906 15.69963 4.93257 1.43591 -0.000701 0.003849 -0.003906 5.86348 3.09306 1.47515 -0.000701 -0.003849 -0.003906 12.96191 3.09306 7.90741 0.000701 -0.003849 0.003906 9.41269 0.00000 4.69128 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.49462 4.01281 4.71090 0.000000 -0.000000 0.000000 14.33077 4.01281 4.67166 0.000000 -0.000000 0.000000 19.46639 3.99481 2.21280 -0.013617 0.004594 -0.002765 19.03130 3.99481 7.09129 0.013617 0.004594 0.002765 9.19515 4.03081 7.13053 0.013617 -0.004594 0.002765 9.63023 4.03081 2.25204 -0.013617 -0.004594 -0.002765 21.12175 5.31635 4.81597 0.001246 0.008267 -0.009248 17.37593 5.31635 4.48812 -0.001246 0.008267 0.009248 7.53978 2.70928 4.52736 -0.001246 -0.008267 0.009248 11.28560 2.70928 4.85521 0.001246 -0.008267 -0.009248 16.89319 2.73512 9.23289 0.008524 -0.019992 0.004105 21.60450 2.73512 0.07119 -0.008524 -0.019992 -0.004105 11.76835 5.29051 0.11043 -0.008524 0.019992 -0.004105 7.05704 5.29051 9.27213 0.008524 0.019992 0.004105 3.74655 0.00000 2.73246 0.003211 -0.000000 -0.011384 15.07884 0.00000 6.65010 -0.003211 -0.000000 0.011384 2.14007 0.00000 5.97240 0.009181 -0.000000 -0.015561 16.68532 0.00000 3.41016 -0.009181 -0.000000 0.015561 23.16342 6.25498 1.14976 -0.001314 -0.007188 0.008894 15.33427 6.25498 8.15433 0.001314 -0.007188 -0.008894 5.49812 1.77065 8.19357 0.001314 0.007188 -0.008894 13.32727 1.77065 1.18900 -0.001314 0.007188 0.008894 20.27882 3.84538 8.66393 0.003297 -0.000308 0.005259 18.21887 3.84538 0.64016 -0.003297 -0.000308 -0.005259 8.38272 4.18025 0.67940 -0.003297 0.000308 -0.005259 10.44266 4.18025 8.70317 0.003297 0.000308 0.005259 20.67560 4.18187 3.96365 0.016537 -0.000042 0.013845 17.82209 4.18187 5.34043 -0.016537 -0.000042 -0.013845 7.98594 3.84376 5.37967 -0.016537 0.000042 -0.013845 10.83945 3.84376 4.00289 0.016537 0.000042 0.013845 20.55681 5.18167 6.16984 0.003224 -0.012444 -0.008064 17.94088 5.18167 3.13425 -0.003224 -0.012444 0.008064 8.10473 2.84396 3.17349 -0.003224 0.012444 0.008064 10.72066 2.84396 6.20907 0.003224 0.012444 -0.008064 20.68998 6.60944 4.18608 -0.010867 0.010914 -0.009141 17.80771 6.60944 5.11800 0.010867 0.010914 0.009141 7.97156 1.41618 5.15724 0.010867 -0.010914 0.009141 10.85383 1.41618 4.22532 -0.010867 -0.010914 -0.009141 20.25282 1.43614 9.00033 -0.001183 -0.004702 0.005563 18.24487 1.43614 0.30375 0.001183 -0.004702 -0.005563 8.40871 6.58948 0.34299 0.001183 0.004702 -0.005563 10.41667 6.58948 9.03957 -0.001183 0.004702 0.005563 21.08457 2.96396 1.46058 0.001241 -0.001397 -0.008914 17.41312 2.96396 7.84350 -0.001241 -0.001397 0.008914 7.57697 5.06167 7.88274 -0.001241 0.001397 0.008914 11.24841 5.06167 1.49982 0.001241 0.001397 -0.008914 22.60817 5.36563 4.89532 0.006446 -0.008710 -0.001137 15.88952 5.36563 4.40876 -0.006446 -0.008710 0.001137 6.05337 2.66000 4.44800 -0.006446 0.008710 0.001137 12.77201 2.66000 4.93456 0.006446 0.008710 -0.001137 3.40485 2.70936 0.16525 0.008964 -0.001729 0.000301 15.42054 2.70936 9.21731 -0.008964 -0.001729 -0.000301 25.25669 5.31627 9.17807 -0.008964 0.001729 -0.000301 13.24100 5.31627 0.12601 0.008964 0.001729 0.000301 0.57551 0.00000 2.00362 0.028774 -0.000000 0.054879 18.24988 0.00000 7.37894 -0.028774 -0.000000 -0.054879 9.97043 0.00000 6.64586 -0.002796 -0.000000 0.007980 8.85496 0.00000 2.73670 0.002796 -0.000000 -0.007980 3.63742 2.74344 6.11525 -0.027130 -0.000501 -0.008977 15.18797 2.74344 3.26731 0.027130 -0.000501 0.008977 25.02412 5.28219 3.22807 0.027130 0.000501 0.008977 13.47357 5.28219 6.07601 -0.027130 0.000501 -0.008977 20.18312 5.82587 1.56464 -0.000660 -0.003852 0.016726 18.31457 5.82587 7.73945 0.000660 -0.003852 -0.016726 8.47842 2.19975 7.77869 0.000660 0.003852 -0.016726 10.34697 2.19975 1.60388 -0.000660 0.003852 0.016726 19.81776 2.39646 6.02948 -0.007936 0.000356 0.007209 18.67993 2.39646 3.27460 0.007936 0.000356 -0.007209 8.84378 5.62916 3.31384 0.007936 -0.000356 -0.007209 9.98161 5.62916 6.06872 -0.007936 -0.000356 0.007209 3.57766 3.00685 3.20360 -0.022440 -0.008071 -0.017009 15.24773 3.00685 6.17896 0.022440 -0.008071 0.017009 25.08388 5.01878 6.13972 0.022440 0.008071 0.017009 13.41381 5.01878 3.16437 -0.022440 0.008071 -0.017009 12.30943 0.00000 7.81804 0.000797 -0.000000 0.013205 6.51596 0.00000 1.56452 -0.000797 0.000000 -0.013205 1.51884 0.00000 2.28050 -0.048588 -0.000000 -0.014039 17.30655 0.00000 7.10207 0.048588 -0.000000 0.014039 0.04194 0.00000 2.81502 0.000724 -0.000000 -0.018591 18.78345 0.00000 6.56754 -0.000724 -0.000000 0.018591 10.90233 0.00000 7.00494 0.006742 -0.000000 -0.008884 7.92306 0.00000 2.37762 -0.006742 -0.000000 0.008884 9.40460 0.00000 7.43579 -0.021714 -0.000000 0.004778 9.42078 0.00000 1.94677 0.021714 -0.000000 -0.004778 4.25523 2.44179 6.85154 0.014706 -0.001448 0.010959 14.57015 2.44179 2.53102 -0.014706 -0.001448 -0.010959 24.40630 5.58383 2.49178 -0.014706 0.001448 -0.010959 14.09138 5.58383 6.81230 0.014706 0.001448 0.010959 3.06433 1.96194 5.92372 0.000936 0.016936 -0.002006 15.76105 1.96194 3.45884 -0.000936 0.016936 0.002006 25.59721 6.06369 3.41960 -0.000936 -0.016936 0.002006 12.90048 6.06369 5.88448 0.000936 -0.016936 -0.002006 21.08117 5.79056 1.15125 -0.003596 0.006609 -0.012644 17.41651 5.79056 8.15283 0.003596 0.006609 0.012644 7.58036 2.23507 8.19207 0.003596 -0.006609 0.012644 11.24502 2.23507 1.19049 -0.003596 -0.006609 -0.012644 20.34695 6.27695 2.42858 0.007502 -0.004591 -0.028607 18.15073 6.27695 6.87551 -0.007502 -0.004591 0.028607 8.31458 1.74868 6.91475 -0.007502 0.004591 0.028607 10.51080 1.74868 2.46782 0.007502 0.004591 -0.028607 20.21381 2.71271 5.18621 0.002990 -0.004546 -0.006372 18.28388 2.71271 4.11788 -0.002990 -0.004546 0.006372 8.44773 5.31291 4.15712 -0.002990 0.004546 0.006372 10.37766 5.31291 5.22545 0.002990 0.004546 -0.006372 20.39980 1.67560 6.35702 -0.006503 0.012183 0.010718 18.09788 1.67560 2.94706 0.006503 0.012183 -0.010718 8.26173 6.35003 2.98630 0.006503 -0.012183 -0.010718 10.56365 6.35003 6.39626 -0.006503 -0.012183 0.010718 3.64385 2.02003 3.15425 0.007711 -0.000900 0.003379 15.18153 2.02003 6.22831 -0.007711 -0.000900 -0.003379 25.01768 6.00560 6.18907 -0.007711 0.000900 -0.003379 13.48001 6.00560 3.11501 0.007711 0.000900 0.003379 22.42339 3.21089 2.61580 0.004152 0.000398 0.008653 16.07430 3.21089 6.68828 -0.004152 0.000398 -0.008653 6.23815 4.81474 6.72752 -0.004152 -0.000398 -0.008653 12.58724 4.81474 2.65504 0.004152 -0.000398 0.008653 13.25223 0.00000 7.50277 -0.009992 -0.000000 0.005648 5.57316 0.00000 1.87979 0.009992 -0.000000 -0.005648 12.28846 0.00000 8.79943 0.003984 -0.000000 0.006202 6.53692 0.00000 0.58313 -0.003984 -0.000000 -0.006202 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3112886261 eV energy without entropy= -689.3112886261 energy(sigma->0) = -689.31128863 d Force = 0.8573365E-03[ 0.107E-03, 0.161E-02] d Energy = 0.9475507E-03-0.902E-04 d Force = 0.2160076E+01[ 0.216E+01, 0.216E+01] d Ewald = 0.2434482E+01-0.274E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.8933363E-03 (-0.1226072E-01) number of electron 560.0000028 magnetization augmentation part 35.1267178 magnetization free energy = -0.676725550304E+03 energy without entropy= -0.676725550304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2153017E-03 (-0.2584383E-03) number of electron 560.0000028 magnetization augmentation part 35.1288483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 0.9613 free energy = -0.676725765606E+03 energy without entropy= -0.676725765606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1504635E-04 (-0.5424036E-05) number of electron 560.0000028 magnetization augmentation part 35.1292562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4759 1.0074 1.9445 free energy = -0.676725750559E+03 energy without entropy= -0.676725750559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.2710658E-06 (-0.3771760E-05) number of electron 560.0000028 magnetization augmentation part 35.1292562 magnetization free energy = -0.676725750288E+03 energy without entropy= -0.676725750288E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3824 2 -35.3824 3 -34.8658 4 -34.8658 5 -34.8143 6 -34.8143 7 -34.8143 8 -34.8143 9 -38.9925 10 -38.7711 11 -38.9000 12 -38.9000 13 -38.8584 14 -38.8584 15 -38.8584 16 -38.8584 17 -95.1152 18 -95.1152 19 -95.1152 20 -95.1152 21 -94.6089 22 -94.6089 23 -94.6089 24 -94.6089 25 -93.7909 26 -93.7909 27 -93.5338 28 -93.5338 29 -93.1208 30 -93.1208 31 -93.1208 32 -93.1208 33 -74.2180 34 -74.2180 35 -74.2180 36 -74.2180 37 -74.6764 38 -74.6764 39 -74.6764 40 -74.6764 41 -74.5610 42 -74.5610 43 -74.5610 44 -74.5610 45 -74.8025 46 -74.8025 47 -74.8025 48 -74.8025 49 -74.2319 50 -74.2319 51 -74.2319 52 -74.2319 53 -74.3099 54 -74.3099 55 -74.3099 56 -74.3099 57 -74.6910 58 -74.6909 59 -74.6910 60 -74.6909 61 -73.9575 62 -73.9575 63 -73.9575 64 -73.9575 65 -75.0045 66 -75.0045 67 -74.7833 68 -74.7833 69 -75.0789 70 -75.0789 71 -75.0789 72 -75.0789 73 -74.6645 74 -74.6645 75 -74.6645 76 -74.6645 77 -75.1056 78 -75.1056 79 -75.1056 80 -75.1056 81 -74.9413 82 -74.9413 83 -74.9413 84 -74.9413 85 -75.0364 86 -75.0364 87 -38.5310 88 -38.5310 89 -38.9671 90 -38.9671 91 -37.9430 92 -37.9430 93 -38.8390 94 -38.8390 95 -38.1524 96 -38.1523 97 -38.1524 98 -38.1523 99 -38.6662 100 -38.6663 101 -38.6662 102 -38.6663 103 -38.0436 104 -38.0436 105 -38.0436 106 -38.0436 107 -38.3086 108 -38.3087 109 -38.3086 110 -38.3087 111 -38.6652 112 -38.6652 113 -38.6652 114 -38.6652 115 -38.6589 116 -38.6589 117 -38.6589 118 -38.6589 119 -38.4378 120 -38.4378 121 -38.4378 122 -38.4378 123 -38.1792 124 -38.1792 125 -38.1792 126 -38.1792 127 -38.5067 128 -38.5067 129 -38.7009 130 -38.7009 E-fermi : -0.0584 XC(G=0): -8.6426 alpha+bet : -7.8905 Fermi energy: -0.0584018000 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1039 2.00000 2 -28.1039 2.00000 3 -27.6117 2.00000 4 -27.6116 2.00000 5 -27.5536 2.00000 6 -27.5535 2.00000 7 -27.5468 2.00000 8 -27.5468 2.00000 9 -23.5713 2.00000 10 -23.5613 2.00000 11 -23.4960 2.00000 12 -23.4924 2.00000 13 -23.0457 2.00000 14 -23.0407 2.00000 15 -22.9885 2.00000 16 -22.9841 2.00000 17 -19.9252 2.00000 18 -19.9035 2.00000 19 -19.8473 2.00000 20 -19.8347 2.00000 21 -19.8062 2.00000 22 -19.8057 2.00000 23 -19.7687 2.00000 24 -19.7219 2.00000 25 -19.6920 2.00000 26 -19.6890 2.00000 27 -19.6772 2.00000 28 -19.6385 2.00000 29 -19.6299 2.00000 30 -19.6296 2.00000 31 -19.5786 2.00000 32 -19.5734 2.00000 33 -19.5654 2.00000 34 -19.5587 2.00000 35 -19.5384 2.00000 36 -19.4961 2.00000 37 -19.3682 2.00000 38 -19.3506 2.00000 39 -19.3187 2.00000 40 -19.3126 2.00000 41 -19.3045 2.00000 42 -19.3013 2.00000 43 -19.2523 2.00000 44 -19.2461 2.00000 45 -19.2354 2.00000 46 -19.2294 2.00000 47 -19.1963 2.00000 48 -19.1917 2.00000 49 -19.1493 2.00000 50 -19.1358 2.00000 51 -18.9024 2.00000 52 -18.8599 2.00000 53 -18.8398 2.00000 54 -18.8246 2.00000 55 -18.8153 2.00000 56 -18.7981 2.00000 57 -18.7776 2.00000 58 -18.7768 2.00000 59 -18.7392 2.00000 60 -18.7280 2.00000 61 -18.6869 2.00000 62 -18.6720 2.00000 63 -13.4617 2.00000 64 -13.4607 2.00000 65 -13.1440 2.00000 66 -13.1413 2.00000 67 -12.8962 2.00000 68 -12.8930 2.00000 69 -12.7538 2.00000 70 -12.7513 2.00000 71 -11.6255 2.00000 72 -11.6251 2.00000 73 -11.6034 2.00000 74 -11.6011 2.00000 75 -11.5657 2.00000 76 -11.5655 2.00000 77 -11.1704 2.00000 78 -11.1631 2.00000 79 -11.1474 2.00000 80 -11.1412 2.00000 81 -11.1274 2.00000 82 -11.1261 2.00000 83 -11.1185 2.00000 84 -11.1083 2.00000 85 -11.0974 2.00000 86 -11.0927 2.00000 87 -11.0756 2.00000 88 -11.0721 2.00000 89 -11.0491 2.00000 90 -11.0460 2.00000 91 -11.0457 2.00000 92 -11.0438 2.00000 93 -11.0344 2.00000 94 -11.0328 2.00000 95 -9.5916 2.00000 96 -9.4071 2.00000 97 -9.3533 2.00000 98 -9.1800 2.00000 99 -8.9762 2.00000 100 -8.7415 2.00000 101 -8.7376 2.00000 102 -8.6173 2.00000 103 -8.0690 2.00000 104 -7.9890 2.00000 105 -7.7835 2.00000 106 -7.7585 2.00000 107 -7.7464 2.00000 108 -7.7367 2.00000 109 -7.6818 2.00000 110 -7.6753 2.00000 111 -7.5676 2.00000 112 -7.5665 2.00000 113 -7.5153 2.00000 114 -7.5034 2.00000 115 -7.4818 2.00000 116 -7.4739 2.00000 117 -7.4312 2.00000 118 -7.4237 2.00000 119 -7.3903 2.00000 120 -7.2787 2.00000 121 -7.2751 2.00000 122 -7.2385 2.00000 123 -7.1595 2.00000 124 -7.1287 2.00000 125 -7.0685 2.00000 126 -7.0121 2.00000 127 -6.9847 2.00000 128 -6.8381 2.00000 129 -6.8375 2.00000 130 -6.7308 2.00000 131 -6.6952 2.00000 132 -6.6741 2.00000 133 -6.6688 2.00000 134 -6.6120 2.00000 135 -6.5689 2.00000 136 -6.5571 2.00000 137 -6.4120 2.00000 138 -6.3507 2.00000 139 -6.2703 2.00000 140 -6.2598 2.00000 141 -6.2374 2.00000 142 -6.1141 2.00000 143 -6.1135 2.00000 144 -6.1071 2.00000 145 -5.8982 2.00000 146 -5.8892 2.00000 147 -5.7127 2.00000 148 -5.6770 2.00000 149 -5.4447 2.00000 150 -5.3970 2.00000 151 -5.2318 2.00000 152 -5.1971 2.00000 153 -5.0289 2.00000 154 -4.9533 2.00000 155 -4.9505 2.00000 156 -4.8135 2.00000 157 -4.8038 2.00000 158 -4.7638 2.00000 159 -4.6674 2.00000 160 -4.6467 2.00000 161 -4.6185 2.00000 162 -4.5589 2.00000 163 -4.5204 2.00000 164 -4.4814 2.00000 165 -4.3434 2.00000 166 -4.3400 2.00000 167 -4.1427 2.00000 168 -4.1231 2.00000 169 -3.8989 2.00000 170 -3.7958 2.00000 171 -3.7936 2.00000 172 -3.7755 2.00000 173 -3.7005 2.00000 174 -3.6773 2.00000 175 -3.6086 2.00000 176 -3.5535 2.00000 177 -3.4913 2.00000 178 -3.4580 2.00000 179 -3.4572 2.00000 180 -3.3906 2.00000 181 -3.3330 2.00000 182 -3.2836 2.00000 183 -3.2689 2.00000 184 -3.2433 2.00000 185 -3.2302 2.00000 186 -3.2223 2.00000 187 -3.1846 2.00000 188 -3.1694 2.00000 189 -3.0964 2.00000 190 -3.0945 2.00000 191 -3.0935 2.00000 192 -3.0171 2.00000 193 -2.9476 2.00000 194 -2.9454 2.00000 195 -2.8806 2.00000 196 -2.8516 2.00000 197 -2.8352 2.00000 198 -2.8134 2.00000 199 -2.7737 2.00000 200 -2.7410 2.00000 201 -2.7332 2.00000 202 -2.7092 2.00000 203 -2.5603 2.00000 204 -2.5164 2.00000 205 -2.5158 2.00000 206 -2.4830 2.00000 207 -2.4799 2.00000 208 -2.4681 2.00000 209 -2.3773 2.00000 210 -2.3441 2.00000 211 -2.3341 2.00000 212 -2.3280 2.00000 213 -2.2806 2.00000 214 -2.2475 2.00000 215 -2.2423 2.00000 216 -2.2015 2.00000 217 -2.1519 2.00000 218 -2.1123 2.00000 219 -1.9950 2.00000 220 -1.9646 2.00000 221 -1.9382 2.00000 222 -1.8962 2.00000 223 -1.8245 2.00000 224 -1.8140 2.00000 225 -1.7946 2.00000 226 -1.7939 2.00000 227 -1.7616 2.00000 228 -1.6550 2.00000 229 -1.6520 2.00000 230 -1.6423 2.00000 231 -1.5840 2.00000 232 -1.5788 2.00000 233 -1.5506 2.00000 234 -1.5381 2.00000 235 -1.4330 2.00000 236 -1.4278 2.00000 237 -1.4011 2.00000 238 -1.3939 2.00000 239 -1.3672 2.00000 240 -1.3404 2.00000 241 -1.3287 2.00000 242 -1.3104 2.00000 243 -1.3008 2.00000 244 -1.2892 2.00000 245 -1.2437 2.00000 246 -1.2318 2.00000 247 -1.2188 2.00000 248 -1.1925 2.00000 249 -1.1687 2.00000 250 -1.1456 2.00000 251 -1.1011 2.00000 252 -1.0750 2.00000 253 -1.0731 2.00000 254 -1.0701 2.00000 255 -1.0315 2.00000 256 -0.9900 2.00000 257 -0.9778 2.00000 258 -0.9394 2.00000 259 -0.9319 2.00000 260 -0.9173 2.00000 261 -0.8924 2.00000 262 -0.8865 2.00000 263 -0.8847 2.00000 264 -0.8762 2.00000 265 -0.8449 2.00000 266 -0.8310 2.00000 267 -0.7733 2.00000 268 -0.7317 2.00000 269 -0.7067 2.00000 270 -0.6583 2.00000 271 -0.6458 2.00000 272 -0.6360 2.00000 273 -0.6195 2.00000 274 -0.6093 2.00000 275 -0.5748 2.00000 276 -0.5522 2.00000 277 -0.4656 2.00000 278 -0.4644 2.00000 279 -0.3638 2.00000 280 -0.3279 2.00000 281 4.6496 0.00000 282 5.7772 0.00000 283 5.9300 0.00000 284 6.3778 0.00000 285 6.3987 0.00000 286 6.5340 0.00000 287 6.5431 0.00000 288 6.6721 0.00000 289 6.8361 0.00000 290 6.8875 0.00000 291 7.0867 0.00000 292 7.1381 0.00000 293 7.1781 0.00000 294 7.2392 0.00000 295 7.2739 0.00000 296 7.3219 0.00000 297 7.3604 0.00000 298 7.3980 0.00000 299 7.6416 0.00000 300 7.6930 0.00000 301 7.7248 0.00000 302 7.7302 0.00000 303 7.7368 0.00000 304 7.7704 0.00000 305 7.7888 0.00000 306 7.8521 0.00000 307 7.8757 0.00000 308 7.9033 0.00000 309 7.9111 0.00000 310 7.9446 0.00000 311 7.9648 0.00000 312 7.9717 0.00000 313 8.0017 0.00000 314 8.0465 0.00000 315 8.1034 0.00000 316 8.1041 0.00000 317 8.1219 0.00000 318 8.1695 0.00000 319 8.1846 0.00000 320 8.2003 0.00000 321 8.2452 0.00000 322 8.2860 0.00000 323 8.3100 0.00000 324 8.4234 0.00000 325 8.4291 0.00000 326 8.4314 0.00000 327 8.4371 0.00000 328 8.4430 0.00000 329 8.5293 0.00000 330 8.5474 0.00000 331 8.6240 0.00000 332 8.6352 0.00000 333 8.6407 0.00000 334 8.6949 0.00000 335 8.7084 0.00000 336 8.7751 0.00000 337 8.8147 0.00000 338 8.8400 0.00000 339 8.9058 0.00000 340 8.9254 0.00000 341 8.9317 0.00000 342 8.9596 0.00000 343 9.0047 0.00000 344 9.0268 0.00000 345 9.0390 0.00000 346 9.1158 0.00000 347 9.1239 0.00000 348 9.1377 0.00000 349 9.1635 0.00000 350 9.1835 0.00000 351 9.2122 0.00000 352 9.2344 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1039 2.00000 2 -28.1039 2.00000 3 -27.6117 2.00000 4 -27.6117 2.00000 5 -27.5535 2.00000 6 -27.5535 2.00000 7 -27.5468 2.00000 8 -27.5468 2.00000 9 -23.5705 2.00000 10 -23.5621 2.00000 11 -23.4968 2.00000 12 -23.4916 2.00000 13 -23.0462 2.00000 14 -23.0401 2.00000 15 -22.9879 2.00000 16 -22.9847 2.00000 17 -19.9204 2.00000 18 -19.9093 2.00000 19 -19.8444 2.00000 20 -19.8337 2.00000 21 -19.8078 2.00000 22 -19.8064 2.00000 23 -19.7662 2.00000 24 -19.7317 2.00000 25 -19.6904 2.00000 26 -19.6852 2.00000 27 -19.6734 2.00000 28 -19.6357 2.00000 29 -19.6345 2.00000 30 -19.6292 2.00000 31 -19.5809 2.00000 32 -19.5747 2.00000 33 -19.5627 2.00000 34 -19.5616 2.00000 35 -19.5367 2.00000 36 -19.4953 2.00000 37 -19.3674 2.00000 38 -19.3512 2.00000 39 -19.3200 2.00000 40 -19.3086 2.00000 41 -19.3062 2.00000 42 -19.3021 2.00000 43 -19.2490 2.00000 44 -19.2437 2.00000 45 -19.2431 2.00000 46 -19.2297 2.00000 47 -19.1955 2.00000 48 -19.1895 2.00000 49 -19.1460 2.00000 50 -19.1398 2.00000 51 -18.9023 2.00000 52 -18.8604 2.00000 53 -18.8397 2.00000 54 -18.8251 2.00000 55 -18.8154 2.00000 56 -18.7973 2.00000 57 -18.7777 2.00000 58 -18.7761 2.00000 59 -18.7393 2.00000 60 -18.7281 2.00000 61 -18.6872 2.00000 62 -18.6719 2.00000 63 -13.4615 2.00000 64 -13.4609 2.00000 65 -13.1441 2.00000 66 -13.1410 2.00000 67 -12.8949 2.00000 68 -12.8944 2.00000 69 -12.7527 2.00000 70 -12.7521 2.00000 71 -11.6258 2.00000 72 -11.6252 2.00000 73 -11.6027 2.00000 74 -11.6018 2.00000 75 -11.5656 2.00000 76 -11.5655 2.00000 77 -11.1674 2.00000 78 -11.1672 2.00000 79 -11.1454 2.00000 80 -11.1450 2.00000 81 -11.1227 2.00000 82 -11.1220 2.00000 83 -11.1183 2.00000 84 -11.1171 2.00000 85 -11.0937 2.00000 86 -11.0934 2.00000 87 -11.0741 2.00000 88 -11.0740 2.00000 89 -11.0481 2.00000 90 -11.0479 2.00000 91 -11.0448 2.00000 92 -11.0448 2.00000 93 -11.0335 2.00000 94 -11.0334 2.00000 95 -9.5857 2.00000 96 -9.4164 2.00000 97 -9.3488 2.00000 98 -9.1924 2.00000 99 -8.9385 2.00000 100 -8.7875 2.00000 101 -8.7281 2.00000 102 -8.6094 2.00000 103 -8.0427 2.00000 104 -8.0157 2.00000 105 -7.7936 2.00000 106 -7.7687 2.00000 107 -7.7293 2.00000 108 -7.7085 2.00000 109 -7.6937 2.00000 110 -7.6421 2.00000 111 -7.6181 2.00000 112 -7.5522 2.00000 113 -7.5398 2.00000 114 -7.5303 2.00000 115 -7.4754 2.00000 116 -7.4398 2.00000 117 -7.4214 2.00000 118 -7.4060 2.00000 119 -7.3787 2.00000 120 -7.3236 2.00000 121 -7.2621 2.00000 122 -7.2112 2.00000 123 -7.1714 2.00000 124 -7.1446 2.00000 125 -7.0529 2.00000 126 -7.0127 2.00000 127 -6.9652 2.00000 128 -6.9608 2.00000 129 -6.7915 2.00000 130 -6.7251 2.00000 131 -6.6785 2.00000 132 -6.6702 2.00000 133 -6.6435 2.00000 134 -6.6087 2.00000 135 -6.5667 2.00000 136 -6.5539 2.00000 137 -6.4352 2.00000 138 -6.3419 2.00000 139 -6.2772 2.00000 140 -6.2519 2.00000 141 -6.2483 2.00000 142 -6.1183 2.00000 143 -6.1102 2.00000 144 -6.1064 2.00000 145 -5.9064 2.00000 146 -5.8818 2.00000 147 -5.7051 2.00000 148 -5.6832 2.00000 149 -5.4273 2.00000 150 -5.4086 2.00000 151 -5.2563 2.00000 152 -5.1954 2.00000 153 -5.0084 2.00000 154 -4.9863 2.00000 155 -4.8751 2.00000 156 -4.8340 2.00000 157 -4.7633 2.00000 158 -4.7388 2.00000 159 -4.7215 2.00000 160 -4.6621 2.00000 161 -4.6390 2.00000 162 -4.5566 2.00000 163 -4.4989 2.00000 164 -4.4937 2.00000 165 -4.3543 2.00000 166 -4.3433 2.00000 167 -4.1491 2.00000 168 -4.1194 2.00000 169 -3.9132 2.00000 170 -3.8061 2.00000 171 -3.7835 2.00000 172 -3.7616 2.00000 173 -3.6921 2.00000 174 -3.6830 2.00000 175 -3.6147 2.00000 176 -3.5747 2.00000 177 -3.4772 2.00000 178 -3.4731 2.00000 179 -3.4526 2.00000 180 -3.4059 2.00000 181 -3.3289 2.00000 182 -3.2892 2.00000 183 -3.2623 2.00000 184 -3.2448 2.00000 185 -3.1965 2.00000 186 -3.1959 2.00000 187 -3.1739 2.00000 188 -3.1460 2.00000 189 -3.1433 2.00000 190 -3.1012 2.00000 191 -3.0756 2.00000 192 -3.0117 2.00000 193 -2.9597 2.00000 194 -2.9393 2.00000 195 -2.9265 2.00000 196 -2.8548 2.00000 197 -2.8357 2.00000 198 -2.7845 2.00000 199 -2.7537 2.00000 200 -2.7482 2.00000 201 -2.7441 2.00000 202 -2.6929 2.00000 203 -2.5300 2.00000 204 -2.5192 2.00000 205 -2.5124 2.00000 206 -2.4998 2.00000 207 -2.4790 2.00000 208 -2.4755 2.00000 209 -2.3885 2.00000 210 -2.3506 2.00000 211 -2.3261 2.00000 212 -2.3214 2.00000 213 -2.2758 2.00000 214 -2.2499 2.00000 215 -2.2424 2.00000 216 -2.2063 2.00000 217 -2.1435 2.00000 218 -2.1208 2.00000 219 -1.9814 2.00000 220 -1.9654 2.00000 221 -1.9487 2.00000 222 -1.9416 2.00000 223 -1.8393 2.00000 224 -1.8212 2.00000 225 -1.7862 2.00000 226 -1.7707 2.00000 227 -1.7116 2.00000 228 -1.6795 2.00000 229 -1.6564 2.00000 230 -1.6523 2.00000 231 -1.5732 2.00000 232 -1.5685 2.00000 233 -1.5670 2.00000 234 -1.5078 2.00000 235 -1.4735 2.00000 236 -1.4102 2.00000 237 -1.4033 2.00000 238 -1.3826 2.00000 239 -1.3568 2.00000 240 -1.3480 2.00000 241 -1.3452 2.00000 242 -1.3266 2.00000 243 -1.2829 2.00000 244 -1.2682 2.00000 245 -1.2537 2.00000 246 -1.2489 2.00000 247 -1.1966 2.00000 248 -1.1934 2.00000 249 -1.1774 2.00000 250 -1.1232 2.00000 251 -1.1027 2.00000 252 -1.1012 2.00000 253 -1.0826 2.00000 254 -1.0593 2.00000 255 -1.0457 2.00000 256 -0.9867 2.00000 257 -0.9685 2.00000 258 -0.9393 2.00000 259 -0.9328 2.00000 260 -0.9220 2.00000 261 -0.9096 2.00000 262 -0.9006 2.00000 263 -0.8867 2.00000 264 -0.8803 2.00000 265 -0.8073 2.00000 266 -0.8039 2.00000 267 -0.7819 2.00000 268 -0.7239 2.00000 269 -0.6955 2.00000 270 -0.6577 2.00000 271 -0.6530 2.00000 272 -0.6390 2.00000 273 -0.6302 2.00000 274 -0.6191 2.00000 275 -0.5680 2.00000 276 -0.5645 2.00000 277 -0.5127 2.00000 278 -0.3913 2.00000 279 -0.3756 2.00000 280 -0.3504 2.00000 281 5.0238 0.00000 282 5.1387 0.00000 283 6.0995 0.00000 284 6.1439 0.00000 285 6.5077 0.00000 286 6.5280 0.00000 287 6.5450 0.00000 288 6.7517 0.00000 289 6.9254 0.00000 290 7.0686 0.00000 291 7.0744 0.00000 292 7.1279 0.00000 293 7.2452 0.00000 294 7.2685 0.00000 295 7.3091 0.00000 296 7.3651 0.00000 297 7.3882 0.00000 298 7.5371 0.00000 299 7.5414 0.00000 300 7.6051 0.00000 301 7.6368 0.00000 302 7.6700 0.00000 303 7.7434 0.00000 304 7.7556 0.00000 305 7.8004 0.00000 306 7.8009 0.00000 307 7.8446 0.00000 308 7.8846 0.00000 309 7.9003 0.00000 310 7.9116 0.00000 311 7.9556 0.00000 312 7.9603 0.00000 313 8.0277 0.00000 314 8.0354 0.00000 315 8.0643 0.00000 316 8.0844 0.00000 317 8.1585 0.00000 318 8.1884 0.00000 319 8.2084 0.00000 320 8.2532 0.00000 321 8.2673 0.00000 322 8.2943 0.00000 323 8.3396 0.00000 324 8.3483 0.00000 325 8.3701 0.00000 326 8.4017 0.00000 327 8.4193 0.00000 328 8.4416 0.00000 329 8.5066 0.00000 330 8.5347 0.00000 331 8.5826 0.00000 332 8.5841 0.00000 333 8.6469 0.00000 334 8.7325 0.00000 335 8.7361 0.00000 336 8.8252 0.00000 337 8.8274 0.00000 338 8.8465 0.00000 339 8.8607 0.00000 340 8.9401 0.00000 341 8.9590 0.00000 342 8.9628 0.00000 343 8.9885 0.00000 344 8.9981 0.00000 345 9.0383 0.00000 346 9.0701 0.00000 347 9.1393 0.00000 348 9.1694 0.00000 349 9.2082 0.00000 350 9.2251 0.00000 351 9.2315 0.00000 352 9.2507 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1039 2.00000 2 -28.1039 2.00000 3 -27.6117 2.00000 4 -27.6116 2.00000 5 -27.5536 2.00000 6 -27.5534 2.00000 7 -27.5468 2.00000 8 -27.5468 2.00000 9 -23.5698 2.00000 10 -23.5629 2.00000 11 -23.4977 2.00000 12 -23.4908 2.00000 13 -23.0468 2.00000 14 -23.0395 2.00000 15 -22.9873 2.00000 16 -22.9853 2.00000 17 -19.9269 2.00000 18 -19.9007 2.00000 19 -19.8443 2.00000 20 -19.8337 2.00000 21 -19.8098 2.00000 22 -19.8065 2.00000 23 -19.7619 2.00000 24 -19.7385 2.00000 25 -19.6950 2.00000 26 -19.6745 2.00000 27 -19.6745 2.00000 28 -19.6358 2.00000 29 -19.6348 2.00000 30 -19.6345 2.00000 31 -19.5813 2.00000 32 -19.5717 2.00000 33 -19.5646 2.00000 34 -19.5612 2.00000 35 -19.5369 2.00000 36 -19.4944 2.00000 37 -19.3645 2.00000 38 -19.3525 2.00000 39 -19.3233 2.00000 40 -19.3095 2.00000 41 -19.3036 2.00000 42 -19.3016 2.00000 43 -19.2476 2.00000 44 -19.2465 2.00000 45 -19.2374 2.00000 46 -19.2362 2.00000 47 -19.1988 2.00000 48 -19.1830 2.00000 49 -19.1442 2.00000 50 -19.1434 2.00000 51 -18.9020 2.00000 52 -18.8611 2.00000 53 -18.8394 2.00000 54 -18.8261 2.00000 55 -18.8153 2.00000 56 -18.7965 2.00000 57 -18.7781 2.00000 58 -18.7754 2.00000 59 -18.7394 2.00000 60 -18.7282 2.00000 61 -18.6876 2.00000 62 -18.6717 2.00000 63 -13.4624 2.00000 64 -13.4601 2.00000 65 -13.1443 2.00000 66 -13.1407 2.00000 67 -12.8957 2.00000 68 -12.8935 2.00000 69 -12.7542 2.00000 70 -12.7506 2.00000 71 -11.6264 2.00000 72 -11.6249 2.00000 73 -11.6025 2.00000 74 -11.6019 2.00000 75 -11.5657 2.00000 76 -11.5654 2.00000 77 -11.1701 2.00000 78 -11.1633 2.00000 79 -11.1477 2.00000 80 -11.1405 2.00000 81 -11.1272 2.00000 82 -11.1268 2.00000 83 -11.1180 2.00000 84 -11.1096 2.00000 85 -11.0983 2.00000 86 -11.0922 2.00000 87 -11.0757 2.00000 88 -11.0719 2.00000 89 -11.0498 2.00000 90 -11.0470 2.00000 91 -11.0451 2.00000 92 -11.0432 2.00000 93 -11.0343 2.00000 94 -11.0329 2.00000 95 -9.5857 2.00000 96 -9.4095 2.00000 97 -9.3511 2.00000 98 -9.1878 2.00000 99 -8.9447 2.00000 100 -8.7815 2.00000 101 -8.7791 2.00000 102 -8.5618 2.00000 103 -8.0571 2.00000 104 -7.9804 2.00000 105 -7.8039 2.00000 106 -7.7958 2.00000 107 -7.7182 2.00000 108 -7.7047 2.00000 109 -7.6983 2.00000 110 -7.6718 2.00000 111 -7.6174 2.00000 112 -7.5390 2.00000 113 -7.5085 2.00000 114 -7.4951 2.00000 115 -7.4847 2.00000 116 -7.4733 2.00000 117 -7.4262 2.00000 118 -7.3939 2.00000 119 -7.3585 2.00000 120 -7.3420 2.00000 121 -7.2650 2.00000 122 -7.2307 2.00000 123 -7.1939 2.00000 124 -7.1325 2.00000 125 -7.0679 2.00000 126 -7.0059 2.00000 127 -6.9414 2.00000 128 -6.9101 2.00000 129 -6.8689 2.00000 130 -6.7340 2.00000 131 -6.6674 2.00000 132 -6.6601 2.00000 133 -6.6482 2.00000 134 -6.5863 2.00000 135 -6.5751 2.00000 136 -6.5453 2.00000 137 -6.4153 2.00000 138 -6.3708 2.00000 139 -6.2733 2.00000 140 -6.2518 2.00000 141 -6.2447 2.00000 142 -6.1191 2.00000 143 -6.1152 2.00000 144 -6.1017 2.00000 145 -5.9165 2.00000 146 -5.8740 2.00000 147 -5.6966 2.00000 148 -5.6858 2.00000 149 -5.4623 2.00000 150 -5.3647 2.00000 151 -5.2772 2.00000 152 -5.1942 2.00000 153 -5.0370 2.00000 154 -4.9570 2.00000 155 -4.8848 2.00000 156 -4.7989 2.00000 157 -4.7316 2.00000 158 -4.7232 2.00000 159 -4.7081 2.00000 160 -4.7059 2.00000 161 -4.6548 2.00000 162 -4.5726 2.00000 163 -4.5525 2.00000 164 -4.4406 2.00000 165 -4.3585 2.00000 166 -4.3499 2.00000 167 -4.1531 2.00000 168 -4.1150 2.00000 169 -3.9295 2.00000 170 -3.7884 2.00000 171 -3.7744 2.00000 172 -3.7742 2.00000 173 -3.7122 2.00000 174 -3.6853 2.00000 175 -3.5825 2.00000 176 -3.5675 2.00000 177 -3.4875 2.00000 178 -3.4812 2.00000 179 -3.4287 2.00000 180 -3.4148 2.00000 181 -3.3452 2.00000 182 -3.2967 2.00000 183 -3.2504 2.00000 184 -3.2435 2.00000 185 -3.2162 2.00000 186 -3.1825 2.00000 187 -3.1821 2.00000 188 -3.1576 2.00000 189 -3.1106 2.00000 190 -3.1046 2.00000 191 -3.0638 2.00000 192 -3.0580 2.00000 193 -2.9621 2.00000 194 -2.9250 2.00000 195 -2.8842 2.00000 196 -2.8472 2.00000 197 -2.8163 2.00000 198 -2.7826 2.00000 199 -2.7792 2.00000 200 -2.7702 2.00000 201 -2.7220 2.00000 202 -2.6934 2.00000 203 -2.5581 2.00000 204 -2.5257 2.00000 205 -2.5048 2.00000 206 -2.4875 2.00000 207 -2.4841 2.00000 208 -2.4481 2.00000 209 -2.3976 2.00000 210 -2.3607 2.00000 211 -2.3501 2.00000 212 -2.2941 2.00000 213 -2.2538 2.00000 214 -2.2526 2.00000 215 -2.2445 2.00000 216 -2.2156 2.00000 217 -2.1360 2.00000 218 -2.1357 2.00000 219 -1.9969 2.00000 220 -1.9762 2.00000 221 -1.9309 2.00000 222 -1.8657 2.00000 223 -1.8451 2.00000 224 -1.8337 2.00000 225 -1.8311 2.00000 226 -1.7931 2.00000 227 -1.7303 2.00000 228 -1.6791 2.00000 229 -1.6515 2.00000 230 -1.6271 2.00000 231 -1.5930 2.00000 232 -1.5714 2.00000 233 -1.5643 2.00000 234 -1.4926 2.00000 235 -1.4466 2.00000 236 -1.4388 2.00000 237 -1.3977 2.00000 238 -1.3972 2.00000 239 -1.3730 2.00000 240 -1.3458 2.00000 241 -1.3438 2.00000 242 -1.3245 2.00000 243 -1.3121 2.00000 244 -1.2648 2.00000 245 -1.2496 2.00000 246 -1.2280 2.00000 247 -1.2105 2.00000 248 -1.1976 2.00000 249 -1.1582 2.00000 250 -1.1439 2.00000 251 -1.1008 2.00000 252 -1.0710 2.00000 253 -1.0643 2.00000 254 -1.0453 2.00000 255 -1.0257 2.00000 256 -0.9928 2.00000 257 -0.9748 2.00000 258 -0.9634 2.00000 259 -0.9568 2.00000 260 -0.9258 2.00000 261 -0.9254 2.00000 262 -0.9030 2.00000 263 -0.8800 2.00000 264 -0.8565 2.00000 265 -0.8126 2.00000 266 -0.7917 2.00000 267 -0.7756 2.00000 268 -0.7267 2.00000 269 -0.6852 2.00000 270 -0.6842 2.00000 271 -0.6503 2.00000 272 -0.6367 2.00000 273 -0.6324 2.00000 274 -0.6154 2.00000 275 -0.5724 2.00000 276 -0.5604 2.00000 277 -0.5005 2.00000 278 -0.4382 2.00000 279 -0.3714 2.00000 280 -0.3201 2.00000 281 5.2314 0.00000 282 5.3563 0.00000 283 5.3939 0.00000 284 6.0226 0.00000 285 6.4713 0.00000 286 6.6221 0.00000 287 6.8200 0.00000 288 6.8266 0.00000 289 7.0043 0.00000 290 7.0949 0.00000 291 7.1211 0.00000 292 7.1440 0.00000 293 7.1792 0.00000 294 7.3546 0.00000 295 7.3552 0.00000 296 7.3670 0.00000 297 7.3860 0.00000 298 7.4486 0.00000 299 7.5811 0.00000 300 7.5849 0.00000 301 7.6402 0.00000 302 7.6772 0.00000 303 7.6985 0.00000 304 7.7172 0.00000 305 7.7766 0.00000 306 7.8042 0.00000 307 7.8391 0.00000 308 7.8532 0.00000 309 7.8922 0.00000 310 7.8936 0.00000 311 7.9431 0.00000 312 7.9561 0.00000 313 8.0293 0.00000 314 8.0315 0.00000 315 8.1109 0.00000 316 8.1185 0.00000 317 8.1686 0.00000 318 8.1841 0.00000 319 8.2074 0.00000 320 8.2129 0.00000 321 8.2318 0.00000 322 8.2629 0.00000 323 8.3768 0.00000 324 8.3923 0.00000 325 8.4045 0.00000 326 8.4290 0.00000 327 8.4656 0.00000 328 8.4948 0.00000 329 8.5109 0.00000 330 8.5336 0.00000 331 8.5640 0.00000 332 8.6247 0.00000 333 8.6970 0.00000 334 8.7405 0.00000 335 8.7475 0.00000 336 8.7595 0.00000 337 8.7810 0.00000 338 8.8133 0.00000 339 8.8158 0.00000 340 8.8324 0.00000 341 8.8461 0.00000 342 8.9155 0.00000 343 8.9432 0.00000 344 9.0192 0.00000 345 9.0517 0.00000 346 9.0525 0.00000 347 9.0614 0.00000 348 9.1104 0.00000 349 9.1406 0.00000 350 9.1987 0.00000 351 9.2990 0.00000 352 9.3005 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1039 2.00000 2 -28.1039 2.00000 3 -27.6117 2.00000 4 -27.6116 2.00000 5 -27.5536 2.00000 6 -27.5534 2.00000 7 -27.5469 2.00000 8 -27.5468 2.00000 9 -23.5711 2.00000 10 -23.5612 2.00000 11 -23.4959 2.00000 12 -23.4923 2.00000 13 -23.0458 2.00000 14 -23.0409 2.00000 15 -22.9886 2.00000 16 -22.9841 2.00000 17 -19.9299 2.00000 18 -19.9084 2.00000 19 -19.8440 2.00000 20 -19.8376 2.00000 21 -19.8073 2.00000 22 -19.8040 2.00000 23 -19.7696 2.00000 24 -19.7136 2.00000 25 -19.6959 2.00000 26 -19.6886 2.00000 27 -19.6551 2.00000 28 -19.6467 2.00000 29 -19.6354 2.00000 30 -19.6286 2.00000 31 -19.5790 2.00000 32 -19.5752 2.00000 33 -19.5649 2.00000 34 -19.5571 2.00000 35 -19.5511 2.00000 36 -19.4824 2.00000 37 -19.3665 2.00000 38 -19.3497 2.00000 39 -19.3186 2.00000 40 -19.3115 2.00000 41 -19.3033 2.00000 42 -19.3024 2.00000 43 -19.2530 2.00000 44 -19.2457 2.00000 45 -19.2388 2.00000 46 -19.2157 2.00000 47 -19.1924 2.00000 48 -19.1893 2.00000 49 -19.1598 2.00000 50 -19.1425 2.00000 51 -18.9023 2.00000 52 -18.8606 2.00000 53 -18.8411 2.00000 54 -18.8270 2.00000 55 -18.8160 2.00000 56 -18.7979 2.00000 57 -18.7796 2.00000 58 -18.7772 2.00000 59 -18.7387 2.00000 60 -18.7275 2.00000 61 -18.6867 2.00000 62 -18.6717 2.00000 63 -13.4671 2.00000 64 -13.4670 2.00000 65 -13.1346 2.00000 66 -13.1312 2.00000 67 -12.8978 2.00000 68 -12.8943 2.00000 69 -12.7543 2.00000 70 -12.7500 2.00000 71 -11.6262 2.00000 72 -11.6259 2.00000 73 -11.6034 2.00000 74 -11.6016 2.00000 75 -11.5669 2.00000 76 -11.5663 2.00000 77 -11.1714 2.00000 78 -11.1640 2.00000 79 -11.1479 2.00000 80 -11.1415 2.00000 81 -11.1272 2.00000 82 -11.1257 2.00000 83 -11.1190 2.00000 84 -11.1094 2.00000 85 -11.0976 2.00000 86 -11.0926 2.00000 87 -11.0756 2.00000 88 -11.0726 2.00000 89 -11.0481 2.00000 90 -11.0474 2.00000 91 -11.0460 2.00000 92 -11.0438 2.00000 93 -11.0346 2.00000 94 -11.0331 2.00000 95 -9.5663 2.00000 96 -9.3733 2.00000 97 -9.3277 2.00000 98 -9.1488 2.00000 99 -9.0001 2.00000 100 -8.8013 2.00000 101 -8.7931 2.00000 102 -8.6498 2.00000 103 -8.0310 2.00000 104 -7.9884 2.00000 105 -7.8223 2.00000 106 -7.7551 2.00000 107 -7.7451 2.00000 108 -7.7392 2.00000 109 -7.6960 2.00000 110 -7.6918 2.00000 111 -7.5770 2.00000 112 -7.5603 2.00000 113 -7.5266 2.00000 114 -7.5254 2.00000 115 -7.4788 2.00000 116 -7.4415 2.00000 117 -7.4395 2.00000 118 -7.3895 2.00000 119 -7.3464 2.00000 120 -7.3049 2.00000 121 -7.2951 2.00000 122 -7.2577 2.00000 123 -7.1347 2.00000 124 -7.1276 2.00000 125 -7.0505 2.00000 126 -6.9682 2.00000 127 -6.9546 2.00000 128 -6.9481 2.00000 129 -6.7778 2.00000 130 -6.7479 2.00000 131 -6.6802 2.00000 132 -6.6531 2.00000 133 -6.6440 2.00000 134 -6.6023 2.00000 135 -6.5931 2.00000 136 -6.5059 2.00000 137 -6.4496 2.00000 138 -6.3314 2.00000 139 -6.2732 2.00000 140 -6.2581 2.00000 141 -6.2366 2.00000 142 -6.1635 2.00000 143 -6.1436 2.00000 144 -6.0743 2.00000 145 -5.9051 2.00000 146 -5.8871 2.00000 147 -5.7220 2.00000 148 -5.6651 2.00000 149 -5.4405 2.00000 150 -5.3772 2.00000 151 -5.1960 2.00000 152 -5.1913 2.00000 153 -5.0562 2.00000 154 -4.9725 2.00000 155 -4.9417 2.00000 156 -4.8050 2.00000 157 -4.7847 2.00000 158 -4.7771 2.00000 159 -4.6809 2.00000 160 -4.6635 2.00000 161 -4.6180 2.00000 162 -4.5935 2.00000 163 -4.5289 2.00000 164 -4.4385 2.00000 165 -4.3227 2.00000 166 -4.2813 2.00000 167 -4.2245 2.00000 168 -4.1932 2.00000 169 -3.8825 2.00000 170 -3.8667 2.00000 171 -3.8123 2.00000 172 -3.7670 2.00000 173 -3.6761 2.00000 174 -3.6691 2.00000 175 -3.5999 2.00000 176 -3.5486 2.00000 177 -3.4117 2.00000 178 -3.3720 2.00000 179 -3.3365 2.00000 180 -3.3224 2.00000 181 -3.2855 2.00000 182 -3.2734 2.00000 183 -3.2560 2.00000 184 -3.2291 2.00000 185 -3.2097 2.00000 186 -3.1926 2.00000 187 -3.1732 2.00000 188 -3.1682 2.00000 189 -3.1540 2.00000 190 -3.1403 2.00000 191 -3.0632 2.00000 192 -3.0575 2.00000 193 -3.0202 2.00000 194 -3.0154 2.00000 195 -2.8896 2.00000 196 -2.8566 2.00000 197 -2.8519 2.00000 198 -2.8369 2.00000 199 -2.8197 2.00000 200 -2.7638 2.00000 201 -2.7224 2.00000 202 -2.6844 2.00000 203 -2.5750 2.00000 204 -2.5703 2.00000 205 -2.5696 2.00000 206 -2.5570 2.00000 207 -2.4854 2.00000 208 -2.4852 2.00000 209 -2.3684 2.00000 210 -2.3410 2.00000 211 -2.2843 2.00000 212 -2.2807 2.00000 213 -2.2767 2.00000 214 -2.2472 2.00000 215 -2.2269 2.00000 216 -2.2194 2.00000 217 -2.1762 2.00000 218 -2.0891 2.00000 219 -1.9871 2.00000 220 -1.9493 2.00000 221 -1.8697 2.00000 222 -1.8644 2.00000 223 -1.8215 2.00000 224 -1.8003 2.00000 225 -1.7989 2.00000 226 -1.7548 2.00000 227 -1.7507 2.00000 228 -1.6888 2.00000 229 -1.6353 2.00000 230 -1.6165 2.00000 231 -1.5832 2.00000 232 -1.5682 2.00000 233 -1.5590 2.00000 234 -1.5280 2.00000 235 -1.4655 2.00000 236 -1.4633 2.00000 237 -1.4268 2.00000 238 -1.3765 2.00000 239 -1.3664 2.00000 240 -1.3314 2.00000 241 -1.3245 2.00000 242 -1.3096 2.00000 243 -1.2772 2.00000 244 -1.2737 2.00000 245 -1.2701 2.00000 246 -1.2322 2.00000 247 -1.2291 2.00000 248 -1.2016 2.00000 249 -1.1506 2.00000 250 -1.1260 2.00000 251 -1.0999 2.00000 252 -1.0733 2.00000 253 -1.0620 2.00000 254 -1.0602 2.00000 255 -1.0435 2.00000 256 -1.0116 2.00000 257 -0.9913 2.00000 258 -0.9823 2.00000 259 -0.9776 2.00000 260 -0.9711 2.00000 261 -0.8964 2.00000 262 -0.8911 2.00000 263 -0.8908 2.00000 264 -0.8865 2.00000 265 -0.8286 2.00000 266 -0.8248 2.00000 267 -0.7797 2.00000 268 -0.7336 2.00000 269 -0.7237 2.00000 270 -0.6642 2.00000 271 -0.6610 2.00000 272 -0.6413 2.00000 273 -0.6216 2.00000 274 -0.6078 2.00000 275 -0.5768 2.00000 276 -0.5511 2.00000 277 -0.4685 2.00000 278 -0.4594 2.00000 279 -0.3667 2.00000 280 -0.3231 2.00000 281 5.1908 0.00000 282 5.4535 0.00000 283 6.1959 0.00000 284 6.2265 0.00000 285 6.3098 0.00000 286 6.3350 0.00000 287 6.6758 0.00000 288 6.6938 0.00000 289 6.8112 0.00000 290 6.8231 0.00000 291 7.0290 0.00000 292 7.0843 0.00000 293 7.1626 0.00000 294 7.1905 0.00000 295 7.1916 0.00000 296 7.2815 0.00000 297 7.2914 0.00000 298 7.3923 0.00000 299 7.5231 0.00000 300 7.5989 0.00000 301 7.6283 0.00000 302 7.6490 0.00000 303 7.6805 0.00000 304 7.7329 0.00000 305 7.7757 0.00000 306 7.8710 0.00000 307 7.8970 0.00000 308 7.9221 0.00000 309 7.9321 0.00000 310 7.9812 0.00000 311 8.0006 0.00000 312 8.0588 0.00000 313 8.0600 0.00000 314 8.0871 0.00000 315 8.1062 0.00000 316 8.1071 0.00000 317 8.1849 0.00000 318 8.1875 0.00000 319 8.2398 0.00000 320 8.2549 0.00000 321 8.2645 0.00000 322 8.2925 0.00000 323 8.3186 0.00000 324 8.3600 0.00000 325 8.4636 0.00000 326 8.4747 0.00000 327 8.5409 0.00000 328 8.5548 0.00000 329 8.5711 0.00000 330 8.6022 0.00000 331 8.6342 0.00000 332 8.6832 0.00000 333 8.7094 0.00000 334 8.7332 0.00000 335 8.7454 0.00000 336 8.7458 0.00000 337 8.8383 0.00000 338 8.8850 0.00000 339 8.9179 0.00000 340 8.9498 0.00000 341 8.9823 0.00000 342 8.9954 0.00000 343 9.0055 0.00000 344 9.0218 0.00000 345 9.0301 0.00000 346 9.1214 0.00000 347 9.1371 0.00000 348 9.1609 0.00000 349 9.1687 0.00000 350 9.1992 0.00000 351 9.2173 0.00000 352 9.2665 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1039 2.00000 2 -28.1039 2.00000 3 -27.6117 2.00000 4 -27.6117 2.00000 5 -27.5535 2.00000 6 -27.5535 2.00000 7 -27.5468 2.00000 8 -27.5468 2.00000 9 -23.5704 2.00000 10 -23.5620 2.00000 11 -23.4968 2.00000 12 -23.4915 2.00000 13 -23.0464 2.00000 14 -23.0403 2.00000 15 -22.9880 2.00000 16 -22.9848 2.00000 17 -19.9254 2.00000 18 -19.9138 2.00000 19 -19.8417 2.00000 20 -19.8372 2.00000 21 -19.8080 2.00000 22 -19.8076 2.00000 23 -19.7636 2.00000 24 -19.7271 2.00000 25 -19.6927 2.00000 26 -19.6810 2.00000 27 -19.6538 2.00000 28 -19.6466 2.00000 29 -19.6341 2.00000 30 -19.6324 2.00000 31 -19.5865 2.00000 32 -19.5713 2.00000 33 -19.5626 2.00000 34 -19.5607 2.00000 35 -19.5488 2.00000 36 -19.4823 2.00000 37 -19.3650 2.00000 38 -19.3508 2.00000 39 -19.3199 2.00000 40 -19.3077 2.00000 41 -19.3065 2.00000 42 -19.3015 2.00000 43 -19.2489 2.00000 44 -19.2450 2.00000 45 -19.2436 2.00000 46 -19.2199 2.00000 47 -19.1949 2.00000 48 -19.1830 2.00000 49 -19.1562 2.00000 50 -19.1464 2.00000 51 -18.9029 2.00000 52 -18.8606 2.00000 53 -18.8412 2.00000 54 -18.8275 2.00000 55 -18.8162 2.00000 56 -18.7972 2.00000 57 -18.7790 2.00000 58 -18.7773 2.00000 59 -18.7390 2.00000 60 -18.7277 2.00000 61 -18.6870 2.00000 62 -18.6717 2.00000 63 -13.4677 2.00000 64 -13.4664 2.00000 65 -13.1346 2.00000 66 -13.1310 2.00000 67 -12.8963 2.00000 68 -12.8958 2.00000 69 -12.7521 2.00000 70 -12.7520 2.00000 71 -11.6265 2.00000 72 -11.6260 2.00000 73 -11.6029 2.00000 74 -11.6021 2.00000 75 -11.5667 2.00000 76 -11.5665 2.00000 77 -11.1684 2.00000 78 -11.1682 2.00000 79 -11.1454 2.00000 80 -11.1451 2.00000 81 -11.1230 2.00000 82 -11.1222 2.00000 83 -11.1190 2.00000 84 -11.1178 2.00000 85 -11.0937 2.00000 86 -11.0936 2.00000 87 -11.0745 2.00000 88 -11.0742 2.00000 89 -11.0473 2.00000 90 -11.0471 2.00000 91 -11.0457 2.00000 92 -11.0456 2.00000 93 -11.0338 2.00000 94 -11.0336 2.00000 95 -9.5656 2.00000 96 -9.3739 2.00000 97 -9.3284 2.00000 98 -9.1497 2.00000 99 -8.9909 2.00000 100 -8.8114 2.00000 101 -8.7943 2.00000 102 -8.6464 2.00000 103 -8.0132 2.00000 104 -8.0013 2.00000 105 -7.8176 2.00000 106 -7.7723 2.00000 107 -7.7512 2.00000 108 -7.7176 2.00000 109 -7.6851 2.00000 110 -7.6506 2.00000 111 -7.6410 2.00000 112 -7.5815 2.00000 113 -7.5319 2.00000 114 -7.5265 2.00000 115 -7.4724 2.00000 116 -7.4294 2.00000 117 -7.4267 2.00000 118 -7.3914 2.00000 119 -7.3437 2.00000 120 -7.3272 2.00000 121 -7.2779 2.00000 122 -7.2460 2.00000 123 -7.1402 2.00000 124 -7.1207 2.00000 125 -7.0753 2.00000 126 -6.9468 2.00000 127 -6.9414 2.00000 128 -6.9304 2.00000 129 -6.8222 2.00000 130 -6.7502 2.00000 131 -6.7059 2.00000 132 -6.6664 2.00000 133 -6.6372 2.00000 134 -6.5835 2.00000 135 -6.5788 2.00000 136 -6.5149 2.00000 137 -6.4295 2.00000 138 -6.3038 2.00000 139 -6.2982 2.00000 140 -6.2537 2.00000 141 -6.2420 2.00000 142 -6.1597 2.00000 143 -6.1554 2.00000 144 -6.0740 2.00000 145 -5.9050 2.00000 146 -5.8877 2.00000 147 -5.7023 2.00000 148 -5.6861 2.00000 149 -5.4111 2.00000 150 -5.3870 2.00000 151 -5.2228 2.00000 152 -5.1948 2.00000 153 -5.0299 2.00000 154 -5.0196 2.00000 155 -4.8715 2.00000 156 -4.8337 2.00000 157 -4.7742 2.00000 158 -4.7283 2.00000 159 -4.7282 2.00000 160 -4.6809 2.00000 161 -4.6149 2.00000 162 -4.5895 2.00000 163 -4.4986 2.00000 164 -4.4843 2.00000 165 -4.3221 2.00000 166 -4.2871 2.00000 167 -4.2331 2.00000 168 -4.1864 2.00000 169 -3.8920 2.00000 170 -3.8635 2.00000 171 -3.8160 2.00000 172 -3.7585 2.00000 173 -3.6735 2.00000 174 -3.6683 2.00000 175 -3.5919 2.00000 176 -3.5401 2.00000 177 -3.4004 2.00000 178 -3.3976 2.00000 179 -3.3315 2.00000 180 -3.3294 2.00000 181 -3.3036 2.00000 182 -3.2767 2.00000 183 -3.2564 2.00000 184 -3.2313 2.00000 185 -3.2274 2.00000 186 -3.1801 2.00000 187 -3.1692 2.00000 188 -3.1486 2.00000 189 -3.1258 2.00000 190 -3.1251 2.00000 191 -3.0834 2.00000 192 -3.0374 2.00000 193 -3.0285 2.00000 194 -3.0159 2.00000 195 -2.8896 2.00000 196 -2.8483 2.00000 197 -2.8281 2.00000 198 -2.8276 2.00000 199 -2.7978 2.00000 200 -2.7873 2.00000 201 -2.7294 2.00000 202 -2.7239 2.00000 203 -2.5813 2.00000 204 -2.5776 2.00000 205 -2.5656 2.00000 206 -2.5591 2.00000 207 -2.4854 2.00000 208 -2.4822 2.00000 209 -2.3418 2.00000 210 -2.3132 2.00000 211 -2.3046 2.00000 212 -2.2993 2.00000 213 -2.2664 2.00000 214 -2.2387 2.00000 215 -2.2359 2.00000 216 -2.2342 2.00000 217 -2.1718 2.00000 218 -2.1067 2.00000 219 -1.9952 2.00000 220 -1.9490 2.00000 221 -1.8719 2.00000 222 -1.8515 2.00000 223 -1.8379 2.00000 224 -1.8122 2.00000 225 -1.7906 2.00000 226 -1.7530 2.00000 227 -1.7412 2.00000 228 -1.7078 2.00000 229 -1.6356 2.00000 230 -1.6284 2.00000 231 -1.5807 2.00000 232 -1.5678 2.00000 233 -1.5299 2.00000 234 -1.5176 2.00000 235 -1.4739 2.00000 236 -1.4539 2.00000 237 -1.4260 2.00000 238 -1.3780 2.00000 239 -1.3569 2.00000 240 -1.3499 2.00000 241 -1.3386 2.00000 242 -1.2950 2.00000 243 -1.2734 2.00000 244 -1.2699 2.00000 245 -1.2684 2.00000 246 -1.2409 2.00000 247 -1.2179 2.00000 248 -1.1909 2.00000 249 -1.1874 2.00000 250 -1.1128 2.00000 251 -1.1047 2.00000 252 -1.0970 2.00000 253 -1.0520 2.00000 254 -1.0470 2.00000 255 -1.0424 2.00000 256 -1.0237 2.00000 257 -1.0063 2.00000 258 -0.9649 2.00000 259 -0.9634 2.00000 260 -0.9446 2.00000 261 -0.9163 2.00000 262 -0.9070 2.00000 263 -0.8921 2.00000 264 -0.8883 2.00000 265 -0.8075 2.00000 266 -0.8062 2.00000 267 -0.7803 2.00000 268 -0.7287 2.00000 269 -0.7188 2.00000 270 -0.6636 2.00000 271 -0.6626 2.00000 272 -0.6412 2.00000 273 -0.6328 2.00000 274 -0.6212 2.00000 275 -0.5694 2.00000 276 -0.5639 2.00000 277 -0.5172 2.00000 278 -0.3892 2.00000 279 -0.3717 2.00000 280 -0.3492 2.00000 281 5.3824 0.00000 282 5.6509 0.00000 283 5.7518 0.00000 284 5.8865 0.00000 285 6.4150 0.00000 286 6.4483 0.00000 287 6.5873 0.00000 288 6.6382 0.00000 289 6.8550 0.00000 290 6.9119 0.00000 291 7.0494 0.00000 292 7.1264 0.00000 293 7.1877 0.00000 294 7.2094 0.00000 295 7.2448 0.00000 296 7.3682 0.00000 297 7.4088 0.00000 298 7.4693 0.00000 299 7.4967 0.00000 300 7.5735 0.00000 301 7.5967 0.00000 302 7.6546 0.00000 303 7.7062 0.00000 304 7.7632 0.00000 305 7.8356 0.00000 306 7.8502 0.00000 307 7.8659 0.00000 308 7.8778 0.00000 309 7.9330 0.00000 310 7.9407 0.00000 311 7.9649 0.00000 312 7.9654 0.00000 313 8.0574 0.00000 314 8.0692 0.00000 315 8.1019 0.00000 316 8.1070 0.00000 317 8.1338 0.00000 318 8.1452 0.00000 319 8.2479 0.00000 320 8.2721 0.00000 321 8.3355 0.00000 322 8.3490 0.00000 323 8.3754 0.00000 324 8.3775 0.00000 325 8.3985 0.00000 326 8.4657 0.00000 327 8.5030 0.00000 328 8.5253 0.00000 329 8.5807 0.00000 330 8.5879 0.00000 331 8.6109 0.00000 332 8.6246 0.00000 333 8.6771 0.00000 334 8.7223 0.00000 335 8.7264 0.00000 336 8.7589 0.00000 337 8.8313 0.00000 338 8.8455 0.00000 339 8.9220 0.00000 340 8.9410 0.00000 341 8.9583 0.00000 342 9.0046 0.00000 343 9.0158 0.00000 344 9.0286 0.00000 345 9.0789 0.00000 346 9.1033 0.00000 347 9.1237 0.00000 348 9.1312 0.00000 349 9.2188 0.00000 350 9.2241 0.00000 351 9.2374 0.00000 352 9.2861 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1039 2.00000 2 -28.1039 2.00000 3 -27.6117 2.00000 4 -27.6116 2.00000 5 -27.5536 2.00000 6 -27.5534 2.00000 7 -27.5469 2.00000 8 -27.5468 2.00000 9 -23.5696 2.00000 10 -23.5627 2.00000 11 -23.4977 2.00000 12 -23.4907 2.00000 13 -23.0469 2.00000 14 -23.0397 2.00000 15 -22.9875 2.00000 16 -22.9854 2.00000 17 -19.9314 2.00000 18 -19.9057 2.00000 19 -19.8415 2.00000 20 -19.8371 2.00000 21 -19.8134 2.00000 22 -19.8046 2.00000 23 -19.7579 2.00000 24 -19.7369 2.00000 25 -19.6929 2.00000 26 -19.6717 2.00000 27 -19.6541 2.00000 28 -19.6526 2.00000 29 -19.6343 2.00000 30 -19.6335 2.00000 31 -19.5845 2.00000 32 -19.5673 2.00000 33 -19.5632 2.00000 34 -19.5628 2.00000 35 -19.5507 2.00000 36 -19.4821 2.00000 37 -19.3623 2.00000 38 -19.3519 2.00000 39 -19.3227 2.00000 40 -19.3094 2.00000 41 -19.3021 2.00000 42 -19.3020 2.00000 43 -19.2485 2.00000 44 -19.2456 2.00000 45 -19.2402 2.00000 46 -19.2271 2.00000 47 -19.1962 2.00000 48 -19.1762 2.00000 49 -19.1543 2.00000 50 -19.1504 2.00000 51 -18.9023 2.00000 52 -18.8616 2.00000 53 -18.8412 2.00000 54 -18.8281 2.00000 55 -18.8164 2.00000 56 -18.7965 2.00000 57 -18.7784 2.00000 58 -18.7773 2.00000 59 -18.7389 2.00000 60 -18.7278 2.00000 61 -18.6873 2.00000 62 -18.6716 2.00000 63 -13.4684 2.00000 64 -13.4657 2.00000 65 -13.1347 2.00000 66 -13.1308 2.00000 67 -12.8973 2.00000 68 -12.8947 2.00000 69 -12.7543 2.00000 70 -12.7498 2.00000 71 -11.6268 2.00000 72 -11.6260 2.00000 73 -11.6042 2.00000 74 -11.6008 2.00000 75 -11.5668 2.00000 76 -11.5664 2.00000 77 -11.1712 2.00000 78 -11.1643 2.00000 79 -11.1483 2.00000 80 -11.1410 2.00000 81 -11.1266 2.00000 82 -11.1266 2.00000 83 -11.1183 2.00000 84 -11.1109 2.00000 85 -11.0985 2.00000 86 -11.0922 2.00000 87 -11.0758 2.00000 88 -11.0721 2.00000 89 -11.0485 2.00000 90 -11.0483 2.00000 91 -11.0457 2.00000 92 -11.0433 2.00000 93 -11.0345 2.00000 94 -11.0328 2.00000 95 -9.5617 2.00000 96 -9.3783 2.00000 97 -9.3282 2.00000 98 -9.1511 2.00000 99 -8.9842 2.00000 100 -8.8132 2.00000 101 -8.8028 2.00000 102 -8.6416 2.00000 103 -8.0257 2.00000 104 -7.9684 2.00000 105 -7.8184 2.00000 106 -7.8029 2.00000 107 -7.7485 2.00000 108 -7.7101 2.00000 109 -7.6840 2.00000 110 -7.6811 2.00000 111 -7.6058 2.00000 112 -7.5655 2.00000 113 -7.5453 2.00000 114 -7.5008 2.00000 115 -7.4714 2.00000 116 -7.4522 2.00000 117 -7.4272 2.00000 118 -7.4093 2.00000 119 -7.3546 2.00000 120 -7.3219 2.00000 121 -7.2887 2.00000 122 -7.2126 2.00000 123 -7.1625 2.00000 124 -7.1279 2.00000 125 -7.0448 2.00000 126 -6.9459 2.00000 127 -6.9399 2.00000 128 -6.9269 2.00000 129 -6.8389 2.00000 130 -6.7565 2.00000 131 -6.7012 2.00000 132 -6.6707 2.00000 133 -6.6568 2.00000 134 -6.5933 2.00000 135 -6.5564 2.00000 136 -6.5082 2.00000 137 -6.4197 2.00000 138 -6.3070 2.00000 139 -6.2905 2.00000 140 -6.2553 2.00000 141 -6.2410 2.00000 142 -6.1854 2.00000 143 -6.1358 2.00000 144 -6.0726 2.00000 145 -5.9224 2.00000 146 -5.8640 2.00000 147 -5.7138 2.00000 148 -5.6895 2.00000 149 -5.4247 2.00000 150 -5.3358 2.00000 151 -5.2550 2.00000 152 -5.1905 2.00000 153 -5.0579 2.00000 154 -5.0056 2.00000 155 -4.9077 2.00000 156 -4.7889 2.00000 157 -4.7465 2.00000 158 -4.7300 2.00000 159 -4.7172 2.00000 160 -4.6949 2.00000 161 -4.6204 2.00000 162 -4.5847 2.00000 163 -4.5489 2.00000 164 -4.4636 2.00000 165 -4.3144 2.00000 166 -4.2964 2.00000 167 -4.2348 2.00000 168 -4.1886 2.00000 169 -3.8950 2.00000 170 -3.8582 2.00000 171 -3.8231 2.00000 172 -3.7544 2.00000 173 -3.6822 2.00000 174 -3.6708 2.00000 175 -3.5456 2.00000 176 -3.5353 2.00000 177 -3.4235 2.00000 178 -3.3994 2.00000 179 -3.3332 2.00000 180 -3.3085 2.00000 181 -3.3017 2.00000 182 -3.2899 2.00000 183 -3.2724 2.00000 184 -3.2324 2.00000 185 -3.2123 2.00000 186 -3.1801 2.00000 187 -3.1517 2.00000 188 -3.1371 2.00000 189 -3.1243 2.00000 190 -3.1196 2.00000 191 -3.0801 2.00000 192 -3.0684 2.00000 193 -3.0557 2.00000 194 -3.0120 2.00000 195 -2.8891 2.00000 196 -2.8804 2.00000 197 -2.8322 2.00000 198 -2.7868 2.00000 199 -2.7821 2.00000 200 -2.7705 2.00000 201 -2.7309 2.00000 202 -2.7257 2.00000 203 -2.5942 2.00000 204 -2.5803 2.00000 205 -2.5640 2.00000 206 -2.5542 2.00000 207 -2.4741 2.00000 208 -2.4741 2.00000 209 -2.3869 2.00000 210 -2.3065 2.00000 211 -2.3058 2.00000 212 -2.2758 2.00000 213 -2.2637 2.00000 214 -2.2544 2.00000 215 -2.2460 2.00000 216 -2.2148 2.00000 217 -2.1548 2.00000 218 -2.1229 2.00000 219 -2.0036 2.00000 220 -1.9474 2.00000 221 -1.8754 2.00000 222 -1.8505 2.00000 223 -1.8435 2.00000 224 -1.8333 2.00000 225 -1.7846 2.00000 226 -1.7516 2.00000 227 -1.7337 2.00000 228 -1.7265 2.00000 229 -1.6317 2.00000 230 -1.6053 2.00000 231 -1.5809 2.00000 232 -1.5809 2.00000 233 -1.5368 2.00000 234 -1.4974 2.00000 235 -1.4588 2.00000 236 -1.4321 2.00000 237 -1.4318 2.00000 238 -1.3897 2.00000 239 -1.3875 2.00000 240 -1.3397 2.00000 241 -1.3290 2.00000 242 -1.3237 2.00000 243 -1.3213 2.00000 244 -1.2927 2.00000 245 -1.2481 2.00000 246 -1.2423 2.00000 247 -1.2212 2.00000 248 -1.1687 2.00000 249 -1.1615 2.00000 250 -1.1295 2.00000 251 -1.0885 2.00000 252 -1.0701 2.00000 253 -1.0672 2.00000 254 -1.0539 2.00000 255 -1.0199 2.00000 256 -0.9937 2.00000 257 -0.9899 2.00000 258 -0.9753 2.00000 259 -0.9608 2.00000 260 -0.9445 2.00000 261 -0.9439 2.00000 262 -0.9188 2.00000 263 -0.9029 2.00000 264 -0.8895 2.00000 265 -0.8136 2.00000 266 -0.7876 2.00000 267 -0.7775 2.00000 268 -0.7258 2.00000 269 -0.7048 2.00000 270 -0.6833 2.00000 271 -0.6592 2.00000 272 -0.6435 2.00000 273 -0.6382 2.00000 274 -0.6200 2.00000 275 -0.5773 2.00000 276 -0.5563 2.00000 277 -0.5098 2.00000 278 -0.4377 2.00000 279 -0.3611 2.00000 280 -0.3213 2.00000 281 5.4854 0.00000 282 5.6839 0.00000 283 5.8909 0.00000 284 5.8973 0.00000 285 6.1238 0.00000 286 6.1944 0.00000 287 6.3901 0.00000 288 6.7758 0.00000 289 6.9368 0.00000 290 6.9607 0.00000 291 7.1541 0.00000 292 7.1869 0.00000 293 7.2019 0.00000 294 7.2038 0.00000 295 7.3253 0.00000 296 7.3482 0.00000 297 7.4100 0.00000 298 7.4470 0.00000 299 7.5712 0.00000 300 7.5929 0.00000 301 7.6465 0.00000 302 7.6681 0.00000 303 7.7120 0.00000 304 7.7439 0.00000 305 7.7810 0.00000 306 7.8191 0.00000 307 7.8718 0.00000 308 7.8746 0.00000 309 7.9015 0.00000 310 7.9383 0.00000 311 7.9728 0.00000 312 8.0175 0.00000 313 8.0257 0.00000 314 8.0881 0.00000 315 8.1093 0.00000 316 8.1250 0.00000 317 8.1318 0.00000 318 8.1755 0.00000 319 8.1962 0.00000 320 8.2636 0.00000 321 8.2788 0.00000 322 8.3043 0.00000 323 8.3108 0.00000 324 8.3968 0.00000 325 8.4070 0.00000 326 8.4279 0.00000 327 8.5038 0.00000 328 8.5240 0.00000 329 8.5586 0.00000 330 8.6622 0.00000 331 8.6700 0.00000 332 8.6786 0.00000 333 8.7068 0.00000 334 8.7292 0.00000 335 8.7405 0.00000 336 8.8109 0.00000 337 8.8286 0.00000 338 8.8488 0.00000 339 8.8758 0.00000 340 8.9425 0.00000 341 8.9450 0.00000 342 8.9754 0.00000 343 8.9818 0.00000 344 9.0433 0.00000 345 9.0572 0.00000 346 9.0914 0.00000 347 9.1275 0.00000 348 9.1817 0.00000 349 9.2276 0.00000 350 9.2300 0.00000 351 9.2513 0.00000 352 9.2524 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.125 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.125 -2.143 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.757 0.000 -0.000 -16.510 0.000 -0.000 -0.001 -0.002 0.000 -16.758 0.001 0.000 -16.511 0.001 -0.002 -0.002 -0.000 0.001 -16.760 -0.000 0.001 -16.513 -0.000 -0.000 -16.510 0.000 -0.000 -16.260 0.000 -0.000 -0.001 -0.001 0.000 -16.511 0.001 0.000 -16.261 0.001 -0.001 -0.002 -0.000 0.001 -16.513 -0.000 0.001 -16.262 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.031 0.000 0.020 0.031 0.000 0.000 -0.000 -0.001 0.001 -0.006 0.217 0.000 0.095 0.036 0.000 -0.082 -0.019 0.000 0.000 0.003 0.000 -0.002 0.000 0.000 3.335 0.000 0.000 -1.308 0.000 0.000 0.032 0.015 0.000 0.000 0.000 -0.020 0.095 0.000 3.322 0.029 0.000 -1.311 -0.018 0.000 0.000 0.036 -0.015 -0.010 -0.031 0.036 0.000 0.029 3.172 0.000 -0.018 -1.174 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 -1.308 0.000 0.000 1.293 0.000 0.000 -0.025 -0.013 0.000 0.000 0.000 0.020 -0.082 0.000 -1.311 -0.018 0.000 1.310 0.008 0.000 0.000 -0.029 0.016 0.010 0.031 -0.019 0.000 -0.018 -1.174 0.000 0.008 1.186 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.032 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 -0.000 0.003 0.000 0.036 -0.024 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.015 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.010 0.000 0.000 0.010 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985740 Edisp (eV): -12.58603 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.47547 1156.47547 1156.47547 Ewald -5225.47987 -8180.67535 -7473.19387 0.00000 -0.00000 427.49800 Hartree 5994.34455 3904.64475 4288.20825 -0.00001 -0.00002 290.40793 E(xc) -2509.83621 -2513.72104 -2512.01584 0.00014 0.00002 1.20418 Local -9053.92824 -4187.53372 -5138.49191 0.00178 0.00004 -691.70109 n-local -688.28918 -695.94316 -691.27141 -0.01476 0.00057 -0.96757 augment 157.51097 168.57768 158.27167 -0.00160 0.00009 -1.09104 Kinetic 10183.10734 10362.51946 10225.66129 0.06212 -0.00037 -25.75872 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87154 -14.46411 -13.71527 -0.00000 0.00000 0.39189 ------------------------------------------------------------------------------------- Total 0.03329 -0.12003 -0.07162 0.00000 0.00000 -0.01642 in kB 0.03573 -0.12880 -0.07685 0.00000 0.00000 -0.01762 external pressure = -0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1493.10 direct lattice vectors reciprocal lattice vectors 19.671740994 0.000000000 -0.077876410 0.050852357 -0.062299979 0.004550665 9.835870497 8.025684936 -0.038938205 0.000000000 0.124599957 0.000000000 -0.846606206 0.000000000 9.460578649 0.000418600 0.000000000 0.105739239 length of vectors 19.671895142 12.694781736 9.498383570 0.080547862 0.124599957 0.105740068 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.156E-05 0.546E+02 0.130E+03 0.961E-11 -.551E+02 0.726E+00 0.000E+00 0.557E+00 -.623E-03 -.564E-07 -.369E-03 0.131E+03 -.156E-05 -.546E+02 -.130E+03 -.719E-11 0.551E+02 -.726E+00 0.000E+00 -.557E+00 0.623E-03 0.564E-07 0.369E-03 -.134E+03 -.876E-06 0.509E+02 0.132E+03 0.764E-11 -.514E+02 0.111E+01 -.169E-20 0.502E+00 -.284E-02 -.216E-06 -.255E-02 0.134E+03 0.876E-06 -.509E+02 -.132E+03 -.593E-12 0.514E+02 -.111E+01 0.169E-20 -.502E+00 0.284E-02 0.216E-06 0.255E-02 -.329E+02 -.765E+02 -.641E+02 0.324E+02 0.759E+02 0.648E+02 0.418E+00 0.595E+00 -.589E+00 -.855E-04 -.833E-03 -.108E-02 0.329E+02 -.765E+02 0.641E+02 -.324E+02 0.759E+02 -.648E+02 -.418E+00 0.595E+00 0.589E+00 0.854E-04 -.834E-03 0.108E-02 0.329E+02 0.765E+02 0.641E+02 -.324E+02 -.759E+02 -.648E+02 -.418E+00 -.595E+00 0.589E+00 0.855E-04 0.833E-03 0.108E-02 -.329E+02 0.765E+02 -.641E+02 0.324E+02 -.759E+02 0.648E+02 0.418E+00 -.595E+00 -.589E+00 -.854E-04 0.834E-03 -.108E-02 -.709E-12 -.683E-13 -.200E-11 0.257E-11 0.172E-11 -.318E-11 -.505E-28 0.000E+00 0.404E-27 0.996E-12 0.894E-13 -.186E-11 0.185E-13 0.652E-13 0.450E-13 0.410E-12 -.135E-11 0.111E-12 0.252E-28 0.000E+00 0.000E+00 0.793E-12 0.501E-12 0.221E-11 -.591E-13 -.768E-13 -.213E-13 0.179E-11 0.288E-11 -.153E-11 -.240E-27 0.000E+00 0.000E+00 -.661E-12 0.330E-12 -.270E-11 -.471E-12 -.236E-12 0.190E-11 0.172E-11 -.670E-11 0.656E-11 -.341E-27 0.000E+00 0.000E+00 -.113E-11 0.400E-14 -.302E-11 -.152E+01 0.512E+01 0.765E+01 0.148E+01 -.503E+01 -.840E+01 0.388E-01 -.618E-01 0.728E+00 0.504E-03 -.455E-03 0.367E-04 0.152E+01 0.512E+01 -.765E+01 -.148E+01 -.503E+01 0.840E+01 -.388E-01 -.618E-01 -.728E+00 -.504E-03 -.455E-03 -.367E-04 0.152E+01 -.512E+01 -.765E+01 -.148E+01 0.503E+01 0.840E+01 -.388E-01 0.618E-01 -.728E+00 -.504E-03 0.455E-03 -.367E-04 -.152E+01 -.512E+01 0.765E+01 0.148E+01 0.503E+01 -.840E+01 0.388E-01 0.618E-01 0.728E+00 0.504E-03 0.455E-03 0.367E-04 -.643E+02 -.553E+01 -.126E+01 0.635E+02 0.409E+01 0.259E+01 0.880E+00 0.145E+01 -.135E+01 0.551E-04 -.495E-03 -.300E-02 0.643E+02 -.553E+01 0.126E+01 -.635E+02 0.409E+01 -.259E+01 -.880E+00 0.145E+01 0.135E+01 -.552E-04 -.495E-03 0.300E-02 0.643E+02 0.553E+01 0.126E+01 -.635E+02 -.409E+01 -.259E+01 -.880E+00 -.145E+01 0.135E+01 -.551E-04 0.495E-03 0.300E-02 -.643E+02 0.553E+01 -.126E+01 0.635E+02 -.409E+01 0.259E+01 0.880E+00 -.145E+01 -.135E+01 0.552E-04 0.495E-03 -.300E-02 0.390E+02 0.552E+01 0.741E+01 -.412E+02 -.541E+01 -.668E+01 0.214E+01 -.107E+00 -.731E+00 0.283E-02 -.197E-02 -.976E-03 -.390E+02 0.552E+01 -.741E+01 0.412E+02 -.541E+01 0.668E+01 -.214E+01 -.107E+00 0.731E+00 -.283E-02 -.197E-02 0.976E-03 -.390E+02 -.552E+01 -.741E+01 0.412E+02 0.541E+01 0.668E+01 -.214E+01 0.107E+00 0.731E+00 -.283E-02 0.197E-02 0.976E-03 0.390E+02 -.552E+01 0.741E+01 -.412E+02 0.541E+01 -.668E+01 0.214E+01 0.107E+00 -.731E+00 0.283E-02 0.197E-02 -.976E-03 0.283E+02 -.553E-05 -.576E+02 -.287E+02 0.299E-11 0.578E+02 0.484E+00 0.000E+00 -.259E+00 -.129E-02 -.233E-06 0.322E-03 -.283E+02 0.553E-05 0.576E+02 0.287E+02 0.461E-11 -.578E+02 -.484E+00 0.000E+00 0.259E+00 0.129E-02 0.233E-06 -.322E-03 0.152E+02 -.252E-05 0.831E+02 -.153E+02 0.665E-14 -.837E+02 0.136E+00 0.000E+00 0.609E+00 -.418E-02 0.106E-06 -.183E-02 -.152E+02 0.252E-05 -.831E+02 0.153E+02 0.302E-12 0.837E+02 -.136E+00 0.000E+00 -.609E+00 0.418E-02 -.106E-06 0.183E-02 0.227E+02 -.831E+02 0.313E+02 -.229E+02 0.834E+02 -.317E+02 0.264E+00 -.174E+00 0.392E+00 -.106E-02 0.935E-03 0.143E-02 -.227E+02 -.831E+02 -.313E+02 0.229E+02 0.834E+02 0.317E+02 -.264E+00 -.174E+00 -.392E+00 0.106E-02 0.935E-03 -.143E-02 -.227E+02 0.831E+02 -.313E+02 0.229E+02 -.834E+02 0.317E+02 -.264E+00 0.174E+00 -.392E+00 0.106E-02 -.935E-03 -.143E-02 0.227E+02 0.831E+02 0.313E+02 -.229E+02 -.834E+02 -.317E+02 0.264E+00 0.174E+00 0.392E+00 -.106E-02 -.935E-03 0.143E-02 0.314E+02 -.206E+03 0.101E+03 -.416E+02 0.240E+03 -.121E+03 0.103E+02 -.349E+02 0.197E+02 -.134E-02 -.172E-02 0.128E-02 -.314E+02 -.206E+03 -.101E+03 0.416E+02 0.240E+03 0.121E+03 -.103E+02 -.349E+02 -.197E+02 0.134E-02 -.172E-02 -.128E-02 -.314E+02 0.206E+03 -.101E+03 0.416E+02 -.240E+03 0.121E+03 -.103E+02 0.349E+02 -.197E+02 0.134E-02 0.172E-02 -.128E-02 0.314E+02 0.206E+03 0.101E+03 -.416E+02 -.240E+03 -.121E+03 0.103E+02 0.349E+02 0.197E+02 -.134E-02 0.172E-02 0.128E-02 -.369E+01 0.218E+03 0.126E+03 -.594E+01 -.252E+03 -.148E+03 0.967E+01 0.345E+02 0.224E+02 -.146E-02 -.430E-02 -.539E-03 0.369E+01 0.218E+03 -.126E+03 0.594E+01 -.252E+03 0.148E+03 -.967E+01 0.345E+02 -.224E+02 0.146E-02 -.430E-02 0.539E-03 0.369E+01 -.218E+03 -.126E+03 0.594E+01 0.252E+03 0.148E+03 -.967E+01 -.345E+02 -.224E+02 0.146E-02 0.430E-02 0.539E-03 -.369E+01 -.218E+03 0.126E+03 -.594E+01 0.252E+03 -.148E+03 0.967E+01 -.345E+02 0.224E+02 -.146E-02 0.430E-02 -.539E-03 0.275E+02 -.719E+01 -.250E+03 -.419E+02 0.733E+01 0.292E+03 0.145E+02 -.161E+00 -.421E+02 -.143E-02 -.200E-02 -.940E-03 -.275E+02 -.719E+01 0.250E+03 0.419E+02 0.733E+01 -.292E+03 -.145E+02 -.161E+00 0.421E+02 0.143E-02 -.200E-02 0.940E-03 -.275E+02 0.719E+01 0.250E+03 0.419E+02 -.733E+01 -.292E+03 -.145E+02 0.161E+00 0.421E+02 0.143E-02 0.200E-02 0.940E-03 0.275E+02 0.719E+01 -.250E+03 -.419E+02 -.733E+01 0.292E+03 0.145E+02 0.161E+00 -.421E+02 -.143E-02 0.200E-02 -.940E-03 -.193E+02 -.205E+03 0.112E+03 0.114E+02 0.239E+03 -.130E+03 0.796E+01 -.340E+02 0.182E+02 -.232E-02 0.472E-02 -.231E-02 0.193E+02 -.205E+03 -.112E+03 -.114E+02 0.239E+03 0.130E+03 -.796E+01 -.340E+02 -.182E+02 0.232E-02 0.472E-02 0.231E-02 0.193E+02 0.205E+03 -.112E+03 -.114E+02 -.239E+03 0.130E+03 -.796E+01 0.340E+02 -.182E+02 0.232E-02 -.472E-02 0.231E-02 -.193E+02 0.205E+03 0.112E+03 0.114E+02 -.239E+03 -.130E+03 0.796E+01 0.340E+02 0.182E+02 -.232E-02 -.472E-02 -.231E-02 0.248E+02 0.199E+03 0.108E+03 -.358E+02 -.233E+03 -.126E+03 0.111E+02 0.342E+02 0.183E+02 -.255E-02 -.112E-02 -.389E-03 -.248E+02 0.199E+03 -.108E+03 0.358E+02 -.233E+03 0.126E+03 -.111E+02 0.342E+02 -.183E+02 0.255E-02 -.112E-02 0.389E-03 -.248E+02 -.199E+03 -.108E+03 0.358E+02 0.233E+03 0.126E+03 -.111E+02 -.342E+02 -.183E+02 0.255E-02 0.112E-02 0.389E-03 0.248E+02 -.199E+03 0.108E+03 -.358E+02 0.233E+03 -.126E+03 0.111E+02 -.342E+02 0.183E+02 -.255E-02 0.112E-02 -.389E-03 0.387E+02 0.395E+01 -.212E+03 -.502E+02 -.211E+01 0.250E+03 0.115E+02 -.183E+01 -.379E+02 -.130E-02 -.137E-02 -.207E-03 -.387E+02 0.395E+01 0.212E+03 0.502E+02 -.211E+01 -.250E+03 -.115E+02 -.183E+01 0.379E+02 0.130E-02 -.137E-02 0.207E-03 -.387E+02 -.395E+01 0.212E+03 0.502E+02 0.211E+01 -.250E+03 -.115E+02 0.183E+01 0.379E+02 0.130E-02 0.137E-02 0.207E-03 0.387E+02 -.395E+01 -.212E+03 -.502E+02 0.211E+01 0.250E+03 0.115E+02 0.183E+01 -.379E+02 -.130E-02 0.137E-02 -.207E-03 -.251E+03 -.478E+02 -.849E+01 0.292E+03 0.538E+02 0.116E+02 -.408E+02 -.603E+01 -.311E+01 0.379E-02 -.117E-02 -.372E-03 0.251E+03 -.478E+02 0.849E+01 -.292E+03 0.538E+02 -.116E+02 0.408E+02 -.603E+01 0.311E+01 -.379E-02 -.117E-02 0.372E-03 0.251E+03 0.478E+02 0.849E+01 -.292E+03 -.538E+02 -.116E+02 0.408E+02 0.603E+01 0.311E+01 -.379E-02 0.117E-02 0.372E-03 -.251E+03 0.478E+02 -.849E+01 0.292E+03 -.538E+02 0.116E+02 -.408E+02 0.603E+01 -.311E+01 0.379E-02 0.117E-02 -.372E-03 -.265E+03 0.182E+02 0.220E+01 0.312E+03 -.188E+02 -.153E+01 -.467E+02 0.610E+00 -.701E+00 -.275E-02 -.585E-03 -.540E-04 0.265E+03 0.182E+02 -.220E+01 -.312E+03 -.188E+02 0.153E+01 0.467E+02 0.610E+00 0.701E+00 0.275E-02 -.584E-03 0.539E-04 0.265E+03 -.182E+02 -.220E+01 -.312E+03 0.188E+02 0.153E+01 0.467E+02 -.610E+00 0.701E+00 0.275E-02 0.585E-03 0.540E-04 -.265E+03 -.182E+02 0.220E+01 0.312E+03 0.188E+02 -.153E+01 -.467E+02 -.610E+00 -.701E+00 -.275E-02 0.584E-03 -.539E-04 0.611E+00 -.947E-05 -.114E+03 -.118E+02 0.373E-11 0.797E+02 0.112E+02 0.271E-19 0.346E+02 -.346E-02 -.544E-06 0.150E-02 -.611E+00 0.947E-05 0.114E+03 0.118E+02 -.708E-11 -.797E+02 -.112E+02 -.271E-19 -.346E+02 0.346E-02 0.544E-06 -.150E-02 0.373E+01 0.586E-05 -.118E+03 -.947E+01 0.202E-11 0.848E+02 0.573E+01 0.000E+00 0.328E+02 -.139E-02 0.149E-06 -.428E-03 -.373E+01 -.586E-05 0.118E+03 0.947E+01 -.668E-11 -.848E+02 -.573E+01 0.000E+00 -.328E+02 0.139E-02 -.149E-06 0.428E-03 0.202E+02 0.561E+02 0.502E+00 -.227E+02 -.240E+02 -.117E+02 0.250E+01 -.320E+02 0.113E+02 -.246E-02 -.638E-03 -.217E-02 -.202E+02 0.561E+02 -.502E+00 0.227E+02 -.240E+02 0.117E+02 -.250E+01 -.320E+02 -.113E+02 0.246E-02 -.637E-03 0.217E-02 -.202E+02 -.561E+02 -.502E+00 0.227E+02 0.240E+02 0.117E+02 -.250E+01 0.320E+02 -.113E+02 0.246E-02 0.638E-03 0.217E-02 0.202E+02 -.561E+02 0.502E+00 -.227E+02 0.240E+02 -.117E+02 0.250E+01 0.320E+02 0.113E+02 -.246E-02 0.637E-03 -.217E-02 0.165E+02 -.107E+03 0.157E+03 -.513E+02 0.100E+03 -.176E+03 0.348E+02 0.720E+01 0.189E+02 -.989E-03 -.595E-03 -.971E-03 -.165E+02 -.107E+03 -.157E+03 0.513E+02 0.100E+03 0.176E+03 -.348E+02 0.720E+01 -.189E+02 0.988E-03 -.595E-03 0.971E-03 -.165E+02 0.107E+03 -.157E+03 0.513E+02 -.100E+03 0.176E+03 -.348E+02 -.720E+01 -.189E+02 0.989E-03 0.595E-03 0.971E-03 0.165E+02 0.107E+03 0.157E+03 -.513E+02 -.100E+03 -.176E+03 0.348E+02 -.720E+01 0.189E+02 -.988E-03 0.595E-03 -.971E-03 0.217E+02 0.145E+03 0.220E+02 -.547E+02 -.137E+03 -.794E+01 0.330E+02 -.843E+01 -.141E+02 -.363E-03 -.237E-02 -.226E-02 -.217E+02 0.145E+03 -.220E+02 0.547E+02 -.137E+03 0.794E+01 -.330E+02 -.843E+01 0.141E+02 0.363E-03 -.237E-02 0.226E-02 -.217E+02 -.145E+03 -.220E+02 0.547E+02 0.137E+03 0.794E+01 -.330E+02 0.843E+01 0.141E+02 0.363E-03 0.237E-02 0.226E-02 0.217E+02 -.145E+03 0.220E+02 -.547E+02 0.137E+03 -.794E+01 0.330E+02 0.843E+01 -.141E+02 -.363E-03 0.237E-02 -.226E-02 -.191E+02 0.377E+02 -.279E+02 0.398E+02 -.156E+02 0.403E+02 -.207E+02 -.221E+02 -.124E+02 -.148E-02 0.187E-04 0.156E-02 0.191E+02 0.377E+02 0.279E+02 -.398E+02 -.156E+02 -.403E+02 0.207E+02 -.221E+02 0.124E+02 0.148E-02 0.189E-04 -.156E-02 0.191E+02 -.377E+02 0.279E+02 -.398E+02 0.156E+02 -.403E+02 0.207E+02 0.221E+02 0.124E+02 0.148E-02 -.187E-04 -.156E-02 -.191E+02 -.377E+02 -.279E+02 0.398E+02 0.156E+02 0.403E+02 -.207E+02 0.221E+02 -.124E+02 -.148E-02 -.189E-04 0.156E-02 0.289E+02 0.200E-04 -.512E+02 -.574E+02 0.371E-11 0.284E+02 0.284E+02 0.000E+00 0.228E+02 -.156E-02 0.441E-07 0.999E-03 -.289E+02 -.200E-04 0.512E+02 0.574E+02 -.667E-11 -.284E+02 -.284E+02 0.000E+00 -.228E+02 0.156E-02 -.441E-07 -.999E-03 -.696E+02 -.646E-05 -.428E+02 0.774E+02 0.197E-12 0.450E+02 -.778E+01 0.000E+00 -.212E+01 -.815E-03 -.132E-06 0.684E-04 0.696E+02 0.646E-05 0.428E+02 -.774E+02 -.483E-12 -.450E+02 0.778E+01 0.000E+00 0.212E+01 0.815E-03 0.132E-06 -.684E-04 0.391E+02 -.778E-07 -.858E+02 -.439E+02 0.602E-12 0.928E+02 0.477E+01 0.424E-21 -.699E+01 0.140E-03 -.793E-07 -.368E-05 -.391E+02 0.778E-07 0.858E+02 0.439E+02 -.879E-12 -.928E+02 -.477E+01 -.424E-21 0.699E+01 -.140E-03 0.793E-07 0.368E-05 -.546E+02 0.452E-05 -.384E+02 0.616E+02 0.559E-12 0.409E+02 -.693E+01 0.424E-21 -.255E+01 0.698E-04 0.325E-07 0.581E-04 0.546E+02 -.452E-05 0.384E+02 -.616E+02 -.159E-11 -.409E+02 0.693E+01 -.424E-21 0.255E+01 -.698E-04 -.325E-07 -.581E-04 0.462E+02 -.207E-06 -.922E+02 -.512E+02 0.572E-13 0.991E+02 0.496E+01 0.424E-21 -.683E+01 -.464E-03 -.341E-08 0.413E-03 -.462E+02 0.207E-06 0.922E+02 0.512E+02 -.854E-12 -.991E+02 -.496E+01 -.424E-21 0.683E+01 0.464E-03 0.341E-08 -.413E-03 -.356E+02 0.279E+02 -.487E+02 0.400E+02 -.299E+02 0.539E+02 -.433E+01 0.194E+01 -.514E+01 -.327E-03 -.176E-04 -.445E-03 0.356E+02 0.279E+02 0.487E+02 -.400E+02 -.299E+02 -.539E+02 0.433E+01 0.194E+01 0.514E+01 0.327E-03 -.176E-04 0.445E-03 0.356E+02 -.279E+02 0.487E+02 -.400E+02 0.299E+02 -.539E+02 0.433E+01 -.194E+01 0.514E+01 0.327E-03 0.176E-04 0.445E-03 -.356E+02 -.279E+02 -.487E+02 0.400E+02 0.299E+02 0.539E+02 -.433E+01 -.194E+01 -.514E+01 -.327E-03 0.176E-04 -.445E-03 0.432E+02 0.662E+02 0.174E+02 -.478E+02 -.723E+02 -.189E+02 0.463E+01 0.609E+01 0.159E+01 -.242E-03 0.583E-04 -.153E-03 -.432E+02 0.662E+02 -.174E+02 0.478E+02 -.723E+02 0.189E+02 -.463E+01 0.609E+01 -.159E+01 0.242E-03 0.580E-04 0.153E-03 -.432E+02 -.662E+02 -.174E+02 0.478E+02 0.723E+02 0.189E+02 -.463E+01 -.609E+01 -.159E+01 0.242E-03 -.583E-04 0.153E-03 0.432E+02 -.662E+02 0.174E+02 -.478E+02 0.723E+02 -.189E+02 0.463E+01 -.609E+01 0.159E+01 -.242E-03 -.580E-04 -.153E-03 -.630E+02 -.190E+02 0.454E+02 0.701E+02 0.187E+02 -.489E+02 -.701E+01 0.313E+00 0.345E+01 -.778E-03 0.414E-05 0.254E-03 0.630E+02 -.190E+02 -.454E+02 -.701E+02 0.187E+02 0.489E+02 0.701E+01 0.313E+00 -.345E+01 0.778E-03 0.420E-05 -.254E-03 0.630E+02 0.190E+02 -.454E+02 -.701E+02 -.187E+02 0.489E+02 0.701E+01 -.313E+00 -.345E+01 0.778E-03 -.414E-05 -.254E-03 -.630E+02 0.190E+02 0.454E+02 0.701E+02 -.187E+02 -.489E+02 -.701E+01 -.313E+00 0.345E+01 -.778E-03 -.420E-05 0.254E-03 -.180E+02 -.462E+02 -.233E+02 0.191E+02 0.498E+02 0.301E+02 -.113E+01 -.362E+01 -.689E+01 -.157E-03 -.156E-03 -.282E-03 0.180E+02 -.462E+02 0.233E+02 -.191E+02 0.498E+02 -.301E+02 0.113E+01 -.362E+01 0.689E+01 0.157E-03 -.156E-03 0.282E-03 0.180E+02 0.462E+02 0.233E+02 -.191E+02 -.498E+02 -.301E+02 0.113E+01 0.362E+01 0.689E+01 0.157E-03 0.156E-03 0.282E-03 -.180E+02 0.462E+02 -.233E+02 0.191E+02 -.498E+02 0.301E+02 -.113E+01 0.362E+01 -.689E+01 -.157E-03 0.156E-03 -.282E-03 -.330E+02 0.152E+02 0.587E+02 0.362E+02 -.125E+02 -.657E+02 -.309E+01 -.269E+01 0.697E+01 -.274E-04 -.314E-03 -.455E-03 0.330E+02 0.152E+02 -.587E+02 -.362E+02 -.125E+02 0.657E+02 0.309E+01 -.269E+01 -.697E+01 0.274E-04 -.314E-03 0.455E-03 0.330E+02 -.152E+02 -.587E+02 -.362E+02 0.125E+02 0.657E+02 0.309E+01 0.269E+01 -.697E+01 0.274E-04 0.314E-03 0.455E-03 -.330E+02 -.152E+02 0.587E+02 0.362E+02 0.125E+02 -.657E+02 -.309E+01 0.269E+01 0.697E+01 -.274E-04 0.314E-03 -.455E-03 -.426E+02 0.679E+02 -.120E+02 0.472E+02 -.738E+02 0.147E+02 -.463E+01 0.595E+01 -.280E+01 -.473E-04 -.647E-03 -.152E-03 0.426E+02 0.679E+02 0.120E+02 -.472E+02 -.738E+02 -.147E+02 0.463E+01 0.595E+01 0.280E+01 0.474E-04 -.647E-03 0.152E-03 0.426E+02 -.679E+02 0.120E+02 -.472E+02 0.738E+02 -.147E+02 0.463E+01 -.595E+01 0.280E+01 0.473E-04 0.647E-03 0.152E-03 -.426E+02 -.679E+02 -.120E+02 0.472E+02 0.738E+02 0.147E+02 -.463E+01 -.595E+01 -.280E+01 -.474E-04 0.647E-03 -.152E-03 -.124E+01 0.806E+02 -.482E+01 0.179E+01 -.883E+02 0.447E+01 -.576E+00 0.764E+01 0.337E+00 -.306E-03 0.645E-04 0.227E-03 0.124E+01 0.806E+02 0.482E+01 -.179E+01 -.883E+02 -.447E+01 0.576E+00 0.764E+01 -.337E+00 0.306E-03 0.645E-04 -.226E-03 0.124E+01 -.806E+02 0.482E+01 -.179E+01 0.883E+02 -.447E+01 0.576E+00 -.764E+01 -.337E+00 0.306E-03 -.645E-04 -.227E-03 -.124E+01 -.806E+02 -.482E+01 0.179E+01 0.883E+02 0.447E+01 -.576E+00 -.764E+01 0.337E+00 -.306E-03 -.645E-04 0.226E-03 0.428E+02 -.100E+02 0.221E+02 -.493E+02 0.117E+02 -.261E+02 0.646E+01 -.169E+01 0.397E+01 -.422E-03 -.984E-04 0.139E-03 -.428E+02 -.100E+02 -.221E+02 0.493E+02 0.117E+02 0.261E+02 -.646E+01 -.169E+01 -.397E+01 0.422E-03 -.984E-04 -.139E-03 -.428E+02 0.100E+02 -.221E+02 0.493E+02 -.117E+02 0.261E+02 -.646E+01 0.169E+01 -.397E+01 0.422E-03 0.984E-04 -.139E-03 0.428E+02 0.100E+02 0.221E+02 -.493E+02 -.117E+02 -.261E+02 0.646E+01 0.169E+01 0.397E+01 -.422E-03 0.984E-04 0.139E-03 -.595E+02 0.563E-05 0.175E+02 0.665E+02 0.814E-12 -.200E+02 -.698E+01 0.000E+00 0.259E+01 0.109E-03 0.465E-07 -.874E-04 0.595E+02 -.563E-05 -.175E+02 -.665E+02 -.194E-13 0.200E+02 0.698E+01 0.000E+00 -.259E+01 -.109E-03 -.465E-07 0.874E-04 0.132E+02 0.163E-05 -.799E+02 -.137E+02 0.693E-12 0.881E+02 0.433E+00 -.424E-21 -.810E+01 -.138E-03 0.321E-07 0.423E-04 -.132E+02 -.163E-05 0.799E+02 0.137E+02 -.519E-12 -.881E+02 -.433E+00 0.424E-21 0.810E+01 0.138E-03 -.321E-07 -.423E-04 ----------------------------------------------------------------------------------------------- -.117E-09 -.134E-09 -.242E-09 -.711E-13 0.190E-12 0.810E-12 -.284E-13 -.711E-14 -.178E-14 0.140E-10 0.260E-10 0.151E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35006 0.00000 3.85968 -0.007274 -0.000000 0.010079 5.47507 0.00000 5.52302 0.007274 -0.000000 -0.010079 2.97200 0.00000 8.96072 0.004785 -0.000000 0.004352 15.85313 0.00000 0.42198 -0.004785 -0.000000 -0.004352 22.79786 4.93252 7.86859 0.000522 0.004086 0.003921 15.69902 4.93252 1.43623 -0.000522 0.004086 -0.003921 5.86315 3.09316 1.47517 -0.000522 -0.004086 -0.003921 12.96199 3.09316 7.90753 0.000522 -0.004086 0.003921 9.41257 0.00000 4.69135 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.49463 4.01284 4.71082 -0.000000 -0.000000 -0.000000 14.33050 4.01284 4.67188 -0.000000 -0.000000 -0.000000 19.46535 3.99465 2.21337 -0.012080 0.005920 -0.003875 19.03153 3.99465 7.09145 0.012080 0.005920 0.003875 9.19566 4.03103 7.13039 0.012080 -0.005920 0.003875 9.62948 4.03103 2.25231 -0.012080 -0.005920 -0.003875 21.12139 5.31667 4.81597 0.005456 0.009796 -0.004437 17.37549 5.31667 4.48885 -0.005456 0.009796 0.004437 7.53962 2.70902 4.52779 -0.005456 -0.009796 0.004437 11.28552 2.70902 4.85491 0.005456 -0.009796 -0.004437 16.89309 2.73500 9.23277 -0.006400 -0.014313 0.001512 21.60378 2.73500 0.07206 0.006400 -0.014313 -0.001512 11.76791 5.29068 0.11100 0.006400 0.014313 -0.001512 7.05722 5.29068 9.27170 -0.006400 0.014313 0.001512 3.74676 0.00000 2.73213 0.003250 -0.000000 -0.010671 15.07838 0.00000 6.65057 -0.003250 -0.000000 0.010671 2.13998 0.00000 5.97188 0.007433 -0.000000 -0.015373 16.68515 0.00000 3.41083 -0.007433 -0.000000 0.015373 23.16270 6.25513 1.15069 -0.000759 -0.008187 0.009329 15.33417 6.25513 8.15414 0.000759 -0.008187 -0.009329 5.49830 1.77056 8.19308 0.000759 0.008187 -0.009329 13.32683 1.77056 1.18963 -0.000759 0.008187 0.009329 20.27878 3.84532 8.66443 -0.002501 0.003655 -0.001796 18.21810 3.84532 0.64040 0.002501 0.003655 0.001796 8.38223 4.18036 0.67933 0.002501 -0.003655 0.001796 10.44290 4.18036 8.70337 -0.002501 -0.003655 -0.001796 20.67524 4.18205 3.96387 0.016224 0.000945 0.011750 17.82163 4.18205 5.34095 -0.016224 0.000945 -0.011750 7.98576 3.84364 5.37989 -0.016224 -0.000945 -0.011750 10.83937 3.84364 4.00281 0.016224 -0.000945 0.011750 20.55643 5.18159 6.16988 0.005936 -0.008232 -0.008269 17.94045 5.18159 3.13494 -0.005936 -0.008232 0.008269 8.10458 2.84409 3.17388 -0.005936 0.008232 0.008269 10.72056 2.84409 6.20882 0.005936 0.008232 -0.008269 20.68942 6.60994 4.18620 -0.004435 -0.001979 -0.004778 17.80746 6.60994 5.11863 0.004435 -0.001979 0.004778 7.97159 1.41575 5.15757 0.004435 0.001979 0.004778 10.85355 1.41575 4.22514 -0.004435 0.001979 -0.004778 20.25283 1.43612 9.00080 -0.006637 -0.014390 -0.000291 18.24404 1.43612 0.30403 0.006637 -0.014390 0.000291 8.40817 6.58957 0.34297 0.006637 0.014390 0.000291 10.41696 6.58957 9.03973 -0.006637 0.014390 -0.000291 21.08359 2.96365 1.46110 -0.003132 0.000575 0.000208 17.41328 2.96365 7.84372 0.003132 0.000575 -0.000208 7.57741 5.06203 7.88266 0.003132 -0.000575 -0.000208 11.24772 5.06203 1.50004 -0.003132 -0.000575 0.000208 22.60804 5.36582 4.89544 -0.006811 -0.006289 -0.001405 15.88884 5.36582 4.40939 0.006811 -0.006289 0.001405 6.05297 2.65987 4.44833 0.006811 0.006289 0.001405 12.77217 2.65987 4.93437 -0.006811 0.006289 -0.001405 3.40477 2.70977 0.16599 0.006590 -0.005995 -0.002730 15.42037 2.70977 9.21671 -0.006590 -0.005995 0.002730 25.25624 5.31592 9.17778 -0.006590 0.005995 0.002730 13.24064 5.31592 0.12705 0.006590 0.005995 -0.002730 0.57453 0.00000 2.00442 0.004099 -0.000000 0.023382 18.25061 0.00000 7.37828 -0.004099 -0.000000 -0.023382 9.97067 0.00000 6.64604 -0.008105 -0.000000 0.009251 8.85447 0.00000 2.73666 0.008105 -0.000000 -0.009251 3.63696 2.74350 6.11509 -0.009860 0.014450 -0.000987 15.18818 2.74350 3.26762 0.009860 0.014450 0.000987 25.02405 5.28218 3.22868 0.009860 -0.014450 0.000987 13.47283 5.28218 6.07615 -0.009860 -0.014450 -0.000987 20.18232 5.82543 1.56500 0.002600 -0.006696 0.003818 18.31455 5.82543 7.73983 -0.002600 -0.006696 -0.003818 8.47868 2.20026 7.77876 -0.002600 0.006696 -0.003818 10.34645 2.20026 1.60394 0.002600 0.006696 0.003818 19.81803 2.39692 6.02960 -0.011201 -0.000324 0.004558 18.67885 2.39692 3.27523 0.011201 -0.000324 -0.004558 8.84298 5.62876 3.31416 0.011201 0.000324 -0.004558 9.98216 5.62876 6.06854 -0.011201 0.000324 0.004558 3.57729 3.00684 3.20373 -0.011686 -0.010432 -0.010553 15.24784 3.00684 6.17897 0.011686 -0.010432 0.010553 25.08371 5.01884 6.14004 0.011686 0.010432 0.010553 13.41316 5.01884 3.16479 -0.011686 0.010432 -0.010553 12.30913 0.00000 7.81891 -0.003654 -0.000000 0.012321 6.51601 0.00000 1.56379 0.003654 -0.000000 -0.012321 1.51697 0.00000 2.28133 -0.015204 -0.000000 -0.002779 17.30816 0.00000 7.10137 0.015204 -0.000000 0.002779 0.04025 0.00000 2.81485 -0.007886 -0.000000 -0.002068 18.78488 0.00000 6.56785 0.007886 -0.000000 0.002068 10.90232 0.00000 7.00573 0.007753 -0.000000 -0.009406 7.92281 0.00000 2.37697 -0.007753 -0.000000 0.009406 9.40426 0.00000 7.43563 -0.019060 -0.000000 0.002266 9.42087 0.00000 1.94707 0.019060 -0.000000 -0.002266 4.25517 2.44156 6.85111 0.011661 -0.000240 0.008353 14.56997 2.44156 2.53159 -0.011661 -0.000240 -0.008353 24.40584 5.58412 2.49266 -0.011661 0.000240 -0.008353 14.09104 5.58412 6.81217 0.011661 0.000240 0.008353 3.06381 1.96266 5.92365 -0.009798 0.001290 -0.006072 15.76133 1.96266 3.45905 0.009798 0.001290 0.006072 25.59720 6.06302 3.42011 0.009798 -0.001290 0.006072 12.89968 6.06302 5.88472 -0.009798 -0.001290 -0.006072 21.07992 5.78970 1.15054 -0.007125 0.006992 -0.010154 17.41695 5.78970 8.15429 0.007125 0.006992 0.010154 7.58108 2.23599 8.19323 0.007125 -0.006992 0.010154 11.24405 2.23599 1.18948 -0.007125 -0.006992 -0.010154 20.34710 6.27688 2.42825 0.008636 -0.000415 -0.019336 18.14978 6.27688 6.87658 -0.008636 -0.000415 0.019336 8.31391 1.74880 6.91552 -0.008636 0.000415 0.019336 10.51123 1.74880 2.46718 0.008636 0.000415 -0.019336 20.21394 2.71319 5.18623 0.002530 -0.004685 -0.005699 18.28294 2.71319 4.11860 -0.002530 -0.004685 0.005699 8.44707 5.31249 4.15753 -0.002530 0.004685 0.005699 10.37807 5.31249 5.22517 0.002530 0.004685 -0.005699 20.39943 1.67533 6.35654 -0.004224 0.010506 0.011552 18.09745 1.67533 2.94829 0.004224 0.010506 -0.011552 8.26158 6.35036 2.98723 0.004224 -0.010506 -0.011552 10.56356 6.35036 6.39548 -0.004224 -0.010506 0.011552 3.64402 2.02005 3.15465 0.007036 -0.001253 0.002088 15.18111 2.02005 6.22805 -0.007036 -0.001253 -0.002088 25.01698 6.00564 6.18911 -0.007036 0.001253 -0.002088 13.47990 6.00564 3.11572 0.007036 0.001253 0.002088 22.42251 3.21048 2.61683 -0.003705 0.002740 0.003247 16.07436 3.21048 6.68800 0.003705 0.002740 -0.003247 6.23849 4.81520 6.72694 0.003705 -0.002740 -0.003247 12.58664 4.81520 2.65577 -0.003705 -0.002740 0.003247 13.25186 0.00000 7.50380 -0.005801 -0.000000 0.004035 5.57328 0.00000 1.87891 0.005801 -0.000000 -0.004035 12.28788 0.00000 8.80025 0.004874 -0.000000 0.007571 6.53725 0.00000 0.58245 -0.004874 -0.000000 -0.007571 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3117834557 eV energy without entropy= -689.3117834557 energy(sigma->0) = -689.31178346 d Force = 0.4655600E-03[ 0.317E-03, 0.614E-03] d Energy = 0.4948296E-03-0.293E-04 d Force = 0.3798126E+00[ 0.380E+00, 0.380E+00] d Ewald = 0.8407639E+00-0.461E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000495 1 .order -0.000470 -0.000622 -0.000317 (g-gl).g = 0.254E-02 g.g = 0.216E-02 gl.gl = 0.468E-02 g(Force) = 0.212E-02 g(Stress)= 0.395E-04 ortho = 0.198E-03 gamma = 0.54372 trial = 0.27405 opt step = 0.55882 (harmonic = 0.55882) maximal distance =0.00385035 next E = -689.311923 (d E = -0.00063) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1209198E-02 (-0.1326757E-01) number of electron 560.0000026 magnetization augmentation part 35.1284139 magnetization free energy = -0.676724541361E+03 energy without entropy= -0.676724541361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2252447E-03 (-0.2759726E-03) number of electron 560.0000026 magnetization augmentation part 35.1306121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9684 0.9684 free energy = -0.676724766606E+03 energy without entropy= -0.676724766606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1734208E-04 (-0.6009228E-05) number of electron 560.0000026 magnetization augmentation part 35.1310120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4750 1.0063 1.9436 free energy = -0.676724749264E+03 energy without entropy= -0.676724749264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.4455796E-06 (-0.4400374E-05) number of electron 560.0000026 magnetization augmentation part 35.1310120 magnetization free energy = -0.676724748818E+03 energy without entropy= -0.676724748818E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3808 2 -35.3808 3 -34.8650 4 -34.8650 5 -34.8132 6 -34.8132 7 -34.8132 8 -34.8132 9 -38.9908 10 -38.7742 11 -38.8996 12 -38.8996 13 -38.8578 14 -38.8578 15 -38.8578 16 -38.8578 17 -95.1155 18 -95.1155 19 -95.1155 20 -95.1155 21 -94.6079 22 -94.6079 23 -94.6079 24 -94.6079 25 -93.7880 26 -93.7880 27 -93.5338 28 -93.5338 29 -93.1199 30 -93.1199 31 -93.1199 32 -93.1199 33 -74.2177 34 -74.2177 35 -74.2177 36 -74.2177 37 -74.6767 38 -74.6767 39 -74.6767 40 -74.6767 41 -74.5604 42 -74.5604 43 -74.5604 44 -74.5604 45 -74.8029 46 -74.8029 47 -74.8029 48 -74.8029 49 -74.2334 50 -74.2334 51 -74.2334 52 -74.2334 53 -74.3090 54 -74.3090 55 -74.3090 56 -74.3090 57 -74.6905 58 -74.6905 59 -74.6905 60 -74.6905 61 -73.9545 62 -73.9545 63 -73.9545 64 -73.9545 65 -75.0075 66 -75.0075 67 -74.7815 68 -74.7815 69 -75.0792 70 -75.0792 71 -75.0792 72 -75.0792 73 -74.6653 74 -74.6653 75 -74.6653 76 -74.6653 77 -75.1062 78 -75.1062 79 -75.1062 80 -75.1062 81 -74.9410 82 -74.9410 83 -74.9410 84 -74.9410 85 -75.0351 86 -75.0351 87 -38.5434 88 -38.5434 89 -38.9750 90 -38.9750 91 -37.9411 92 -37.9411 93 -38.8371 94 -38.8371 95 -38.1509 96 -38.1508 97 -38.1509 98 -38.1508 99 -38.6727 100 -38.6728 101 -38.6727 102 -38.6728 103 -38.0439 104 -38.0439 105 -38.0439 106 -38.0439 107 -38.3123 108 -38.3124 109 -38.3123 110 -38.3124 111 -38.6653 112 -38.6653 113 -38.6653 114 -38.6653 115 -38.6601 116 -38.6601 117 -38.6601 118 -38.6601 119 -38.4371 120 -38.4371 121 -38.4371 122 -38.4371 123 -38.1821 124 -38.1821 125 -38.1821 126 -38.1821 127 -38.5065 128 -38.5065 129 -38.6998 130 -38.6998 E-fermi : -0.0561 XC(G=0): -8.6429 alpha+bet : -7.8910 Fermi energy: -0.0561190126 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1024 2.00000 2 -28.1024 2.00000 3 -27.6110 2.00000 4 -27.6108 2.00000 5 -27.5525 2.00000 6 -27.5523 2.00000 7 -27.5457 2.00000 8 -27.5457 2.00000 9 -23.5695 2.00000 10 -23.5595 2.00000 11 -23.4942 2.00000 12 -23.4906 2.00000 13 -23.0472 2.00000 14 -23.0422 2.00000 15 -22.9900 2.00000 16 -22.9855 2.00000 17 -19.9262 2.00000 18 -19.9041 2.00000 19 -19.8466 2.00000 20 -19.8338 2.00000 21 -19.8073 2.00000 22 -19.8070 2.00000 23 -19.7711 2.00000 24 -19.7225 2.00000 25 -19.6950 2.00000 26 -19.6909 2.00000 27 -19.6846 2.00000 28 -19.6394 2.00000 29 -19.6340 2.00000 30 -19.6306 2.00000 31 -19.5793 2.00000 32 -19.5739 2.00000 33 -19.5664 2.00000 34 -19.5593 2.00000 35 -19.5389 2.00000 36 -19.4968 2.00000 37 -19.3678 2.00000 38 -19.3496 2.00000 39 -19.3179 2.00000 40 -19.3120 2.00000 41 -19.3032 2.00000 42 -19.3003 2.00000 43 -19.2511 2.00000 44 -19.2452 2.00000 45 -19.2346 2.00000 46 -19.2294 2.00000 47 -19.1959 2.00000 48 -19.1906 2.00000 49 -19.1493 2.00000 50 -19.1355 2.00000 51 -18.9047 2.00000 52 -18.8615 2.00000 53 -18.8416 2.00000 54 -18.8257 2.00000 55 -18.8165 2.00000 56 -18.7993 2.00000 57 -18.7783 2.00000 58 -18.7778 2.00000 59 -18.7377 2.00000 60 -18.7268 2.00000 61 -18.6852 2.00000 62 -18.6712 2.00000 63 -13.4588 2.00000 64 -13.4577 2.00000 65 -13.1441 2.00000 66 -13.1414 2.00000 67 -12.8954 2.00000 68 -12.8922 2.00000 69 -12.7529 2.00000 70 -12.7504 2.00000 71 -11.6242 2.00000 72 -11.6238 2.00000 73 -11.6020 2.00000 74 -11.5996 2.00000 75 -11.5641 2.00000 76 -11.5639 2.00000 77 -11.1696 2.00000 78 -11.1623 2.00000 79 -11.1463 2.00000 80 -11.1402 2.00000 81 -11.1265 2.00000 82 -11.1253 2.00000 83 -11.1176 2.00000 84 -11.1074 2.00000 85 -11.0963 2.00000 86 -11.0917 2.00000 87 -11.0745 2.00000 88 -11.0710 2.00000 89 -11.0481 2.00000 90 -11.0450 2.00000 91 -11.0447 2.00000 92 -11.0428 2.00000 93 -11.0333 2.00000 94 -11.0317 2.00000 95 -9.5925 2.00000 96 -9.4078 2.00000 97 -9.3542 2.00000 98 -9.1806 2.00000 99 -8.9752 2.00000 100 -8.7406 2.00000 101 -8.7364 2.00000 102 -8.6160 2.00000 103 -8.0713 2.00000 104 -7.9899 2.00000 105 -7.7867 2.00000 106 -7.7583 2.00000 107 -7.7469 2.00000 108 -7.7381 2.00000 109 -7.6835 2.00000 110 -7.6769 2.00000 111 -7.5716 2.00000 112 -7.5686 2.00000 113 -7.5164 2.00000 114 -7.5078 2.00000 115 -7.4827 2.00000 116 -7.4761 2.00000 117 -7.4331 2.00000 118 -7.4256 2.00000 119 -7.3925 2.00000 120 -7.2794 2.00000 121 -7.2771 2.00000 122 -7.2391 2.00000 123 -7.1608 2.00000 124 -7.1293 2.00000 125 -7.0683 2.00000 126 -7.0119 2.00000 127 -6.9851 2.00000 128 -6.8379 2.00000 129 -6.8377 2.00000 130 -6.7319 2.00000 131 -6.6948 2.00000 132 -6.6739 2.00000 133 -6.6685 2.00000 134 -6.6122 2.00000 135 -6.5692 2.00000 136 -6.5574 2.00000 137 -6.4123 2.00000 138 -6.3509 2.00000 139 -6.2703 2.00000 140 -6.2595 2.00000 141 -6.2370 2.00000 142 -6.1137 2.00000 143 -6.1135 2.00000 144 -6.1068 2.00000 145 -5.8979 2.00000 146 -5.8889 2.00000 147 -5.7119 2.00000 148 -5.6763 2.00000 149 -5.4440 2.00000 150 -5.3965 2.00000 151 -5.2303 2.00000 152 -5.1953 2.00000 153 -5.0280 2.00000 154 -4.9531 2.00000 155 -4.9497 2.00000 156 -4.8139 2.00000 157 -4.8047 2.00000 158 -4.7647 2.00000 159 -4.6676 2.00000 160 -4.6473 2.00000 161 -4.6197 2.00000 162 -4.5597 2.00000 163 -4.5201 2.00000 164 -4.4811 2.00000 165 -4.3437 2.00000 166 -4.3400 2.00000 167 -4.1425 2.00000 168 -4.1230 2.00000 169 -3.8981 2.00000 170 -3.7962 2.00000 171 -3.7930 2.00000 172 -3.7760 2.00000 173 -3.7000 2.00000 174 -3.6769 2.00000 175 -3.6075 2.00000 176 -3.5521 2.00000 177 -3.4913 2.00000 178 -3.4578 2.00000 179 -3.4568 2.00000 180 -3.3902 2.00000 181 -3.3324 2.00000 182 -3.2830 2.00000 183 -3.2680 2.00000 184 -3.2435 2.00000 185 -3.2293 2.00000 186 -3.2218 2.00000 187 -3.1845 2.00000 188 -3.1690 2.00000 189 -3.0963 2.00000 190 -3.0941 2.00000 191 -3.0938 2.00000 192 -3.0172 2.00000 193 -2.9484 2.00000 194 -2.9456 2.00000 195 -2.8805 2.00000 196 -2.8518 2.00000 197 -2.8351 2.00000 198 -2.8137 2.00000 199 -2.7745 2.00000 200 -2.7411 2.00000 201 -2.7330 2.00000 202 -2.7095 2.00000 203 -2.5598 2.00000 204 -2.5158 2.00000 205 -2.5154 2.00000 206 -2.4827 2.00000 207 -2.4794 2.00000 208 -2.4681 2.00000 209 -2.3774 2.00000 210 -2.3439 2.00000 211 -2.3345 2.00000 212 -2.3281 2.00000 213 -2.2804 2.00000 214 -2.2479 2.00000 215 -2.2422 2.00000 216 -2.2020 2.00000 217 -2.1513 2.00000 218 -2.1115 2.00000 219 -1.9946 2.00000 220 -1.9643 2.00000 221 -1.9383 2.00000 222 -1.8959 2.00000 223 -1.8237 2.00000 224 -1.8143 2.00000 225 -1.7940 2.00000 226 -1.7933 2.00000 227 -1.7609 2.00000 228 -1.6546 2.00000 229 -1.6510 2.00000 230 -1.6416 2.00000 231 -1.5819 2.00000 232 -1.5786 2.00000 233 -1.5491 2.00000 234 -1.5358 2.00000 235 -1.4333 2.00000 236 -1.4287 2.00000 237 -1.4029 2.00000 238 -1.3936 2.00000 239 -1.3668 2.00000 240 -1.3401 2.00000 241 -1.3287 2.00000 242 -1.3098 2.00000 243 -1.3006 2.00000 244 -1.2893 2.00000 245 -1.2430 2.00000 246 -1.2320 2.00000 247 -1.2186 2.00000 248 -1.1924 2.00000 249 -1.1685 2.00000 250 -1.1455 2.00000 251 -1.1003 2.00000 252 -1.0747 2.00000 253 -1.0728 2.00000 254 -1.0698 2.00000 255 -1.0313 2.00000 256 -0.9894 2.00000 257 -0.9773 2.00000 258 -0.9388 2.00000 259 -0.9312 2.00000 260 -0.9166 2.00000 261 -0.8917 2.00000 262 -0.8863 2.00000 263 -0.8839 2.00000 264 -0.8753 2.00000 265 -0.8440 2.00000 266 -0.8304 2.00000 267 -0.7723 2.00000 268 -0.7311 2.00000 269 -0.7060 2.00000 270 -0.6572 2.00000 271 -0.6451 2.00000 272 -0.6349 2.00000 273 -0.6191 2.00000 274 -0.6091 2.00000 275 -0.5730 2.00000 276 -0.5504 2.00000 277 -0.4651 2.00000 278 -0.4636 2.00000 279 -0.3627 2.00000 280 -0.3271 2.00000 281 4.6504 0.00000 282 5.7772 0.00000 283 5.9315 0.00000 284 6.3794 0.00000 285 6.3994 0.00000 286 6.5348 0.00000 287 6.5437 0.00000 288 6.6722 0.00000 289 6.8377 0.00000 290 6.8883 0.00000 291 7.0867 0.00000 292 7.1382 0.00000 293 7.1787 0.00000 294 7.2402 0.00000 295 7.2752 0.00000 296 7.3222 0.00000 297 7.3621 0.00000 298 7.3982 0.00000 299 7.6428 0.00000 300 7.6940 0.00000 301 7.7258 0.00000 302 7.7306 0.00000 303 7.7372 0.00000 304 7.7702 0.00000 305 7.7893 0.00000 306 7.8530 0.00000 307 7.8763 0.00000 308 7.9047 0.00000 309 7.9119 0.00000 310 7.9448 0.00000 311 7.9641 0.00000 312 7.9733 0.00000 313 8.0023 0.00000 314 8.0465 0.00000 315 8.1044 0.00000 316 8.1054 0.00000 317 8.1224 0.00000 318 8.1699 0.00000 319 8.1853 0.00000 320 8.2011 0.00000 321 8.2453 0.00000 322 8.2867 0.00000 323 8.3111 0.00000 324 8.4235 0.00000 325 8.4293 0.00000 326 8.4312 0.00000 327 8.4391 0.00000 328 8.4440 0.00000 329 8.5290 0.00000 330 8.5490 0.00000 331 8.6240 0.00000 332 8.6348 0.00000 333 8.6414 0.00000 334 8.6958 0.00000 335 8.7094 0.00000 336 8.7760 0.00000 337 8.8158 0.00000 338 8.8421 0.00000 339 8.9048 0.00000 340 8.9262 0.00000 341 8.9337 0.00000 342 8.9613 0.00000 343 9.0066 0.00000 344 9.0277 0.00000 345 9.0406 0.00000 346 9.1185 0.00000 347 9.1258 0.00000 348 9.1397 0.00000 349 9.1648 0.00000 350 9.1832 0.00000 351 9.2145 0.00000 352 9.2362 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1024 2.00000 2 -28.1024 2.00000 3 -27.6109 2.00000 4 -27.6109 2.00000 5 -27.5524 2.00000 6 -27.5524 2.00000 7 -27.5457 2.00000 8 -27.5457 2.00000 9 -23.5687 2.00000 10 -23.5603 2.00000 11 -23.4950 2.00000 12 -23.4897 2.00000 13 -23.0477 2.00000 14 -23.0416 2.00000 15 -22.9893 2.00000 16 -22.9862 2.00000 17 -19.9215 2.00000 18 -19.9098 2.00000 19 -19.8435 2.00000 20 -19.8328 2.00000 21 -19.8092 2.00000 22 -19.8076 2.00000 23 -19.7689 2.00000 24 -19.7326 2.00000 25 -19.6928 2.00000 26 -19.6893 2.00000 27 -19.6782 2.00000 28 -19.6369 2.00000 29 -19.6352 2.00000 30 -19.6340 2.00000 31 -19.5811 2.00000 32 -19.5751 2.00000 33 -19.5637 2.00000 34 -19.5622 2.00000 35 -19.5372 2.00000 36 -19.4961 2.00000 37 -19.3669 2.00000 38 -19.3504 2.00000 39 -19.3193 2.00000 40 -19.3078 2.00000 41 -19.3050 2.00000 42 -19.3011 2.00000 43 -19.2481 2.00000 44 -19.2430 2.00000 45 -19.2421 2.00000 46 -19.2295 2.00000 47 -19.1944 2.00000 48 -19.1891 2.00000 49 -19.1460 2.00000 50 -19.1395 2.00000 51 -18.9046 2.00000 52 -18.8620 2.00000 53 -18.8416 2.00000 54 -18.8262 2.00000 55 -18.8166 2.00000 56 -18.7985 2.00000 57 -18.7785 2.00000 58 -18.7771 2.00000 59 -18.7377 2.00000 60 -18.7270 2.00000 61 -18.6856 2.00000 62 -18.6711 2.00000 63 -13.4586 2.00000 64 -13.4579 2.00000 65 -13.1442 2.00000 66 -13.1411 2.00000 67 -12.8941 2.00000 68 -12.8936 2.00000 69 -12.7518 2.00000 70 -12.7513 2.00000 71 -11.6244 2.00000 72 -11.6239 2.00000 73 -11.6012 2.00000 74 -11.6004 2.00000 75 -11.5641 2.00000 76 -11.5640 2.00000 77 -11.1666 2.00000 78 -11.1663 2.00000 79 -11.1444 2.00000 80 -11.1440 2.00000 81 -11.1219 2.00000 82 -11.1211 2.00000 83 -11.1173 2.00000 84 -11.1162 2.00000 85 -11.0926 2.00000 86 -11.0924 2.00000 87 -11.0730 2.00000 88 -11.0730 2.00000 89 -11.0471 2.00000 90 -11.0468 2.00000 91 -11.0438 2.00000 92 -11.0438 2.00000 93 -11.0324 2.00000 94 -11.0323 2.00000 95 -9.5867 2.00000 96 -9.4169 2.00000 97 -9.3497 2.00000 98 -9.1929 2.00000 99 -8.9376 2.00000 100 -8.7863 2.00000 101 -8.7272 2.00000 102 -8.6080 2.00000 103 -8.0453 2.00000 104 -8.0165 2.00000 105 -7.7965 2.00000 106 -7.7686 2.00000 107 -7.7314 2.00000 108 -7.7081 2.00000 109 -7.6949 2.00000 110 -7.6444 2.00000 111 -7.6198 2.00000 112 -7.5551 2.00000 113 -7.5453 2.00000 114 -7.5320 2.00000 115 -7.4770 2.00000 116 -7.4421 2.00000 117 -7.4235 2.00000 118 -7.4074 2.00000 119 -7.3798 2.00000 120 -7.3259 2.00000 121 -7.2634 2.00000 122 -7.2119 2.00000 123 -7.1724 2.00000 124 -7.1452 2.00000 125 -7.0530 2.00000 126 -7.0125 2.00000 127 -6.9653 2.00000 128 -6.9611 2.00000 129 -6.7912 2.00000 130 -6.7260 2.00000 131 -6.6783 2.00000 132 -6.6703 2.00000 133 -6.6432 2.00000 134 -6.6086 2.00000 135 -6.5670 2.00000 136 -6.5541 2.00000 137 -6.4354 2.00000 138 -6.3421 2.00000 139 -6.2771 2.00000 140 -6.2516 2.00000 141 -6.2481 2.00000 142 -6.1182 2.00000 143 -6.1099 2.00000 144 -6.1061 2.00000 145 -5.9061 2.00000 146 -5.8815 2.00000 147 -5.7043 2.00000 148 -5.6824 2.00000 149 -5.4267 2.00000 150 -5.4081 2.00000 151 -5.2548 2.00000 152 -5.1936 2.00000 153 -5.0077 2.00000 154 -4.9854 2.00000 155 -4.8750 2.00000 156 -4.8338 2.00000 157 -4.7640 2.00000 158 -4.7398 2.00000 159 -4.7225 2.00000 160 -4.6627 2.00000 161 -4.6398 2.00000 162 -4.5575 2.00000 163 -4.4986 2.00000 164 -4.4933 2.00000 165 -4.3542 2.00000 166 -4.3435 2.00000 167 -4.1489 2.00000 168 -4.1192 2.00000 169 -3.9124 2.00000 170 -3.8065 2.00000 171 -3.7829 2.00000 172 -3.7621 2.00000 173 -3.6917 2.00000 174 -3.6826 2.00000 175 -3.6137 2.00000 176 -3.5734 2.00000 177 -3.4768 2.00000 178 -3.4730 2.00000 179 -3.4522 2.00000 180 -3.4055 2.00000 181 -3.3285 2.00000 182 -3.2885 2.00000 183 -3.2614 2.00000 184 -3.2441 2.00000 185 -3.1963 2.00000 186 -3.1952 2.00000 187 -3.1736 2.00000 188 -3.1456 2.00000 189 -3.1435 2.00000 190 -3.1017 2.00000 191 -3.0749 2.00000 192 -3.0120 2.00000 193 -2.9604 2.00000 194 -2.9396 2.00000 195 -2.9265 2.00000 196 -2.8548 2.00000 197 -2.8364 2.00000 198 -2.7853 2.00000 199 -2.7535 2.00000 200 -2.7482 2.00000 201 -2.7439 2.00000 202 -2.6932 2.00000 203 -2.5296 2.00000 204 -2.5186 2.00000 205 -2.5118 2.00000 206 -2.4994 2.00000 207 -2.4788 2.00000 208 -2.4754 2.00000 209 -2.3885 2.00000 210 -2.3510 2.00000 211 -2.3261 2.00000 212 -2.3217 2.00000 213 -2.2758 2.00000 214 -2.2500 2.00000 215 -2.2427 2.00000 216 -2.2067 2.00000 217 -2.1428 2.00000 218 -2.1199 2.00000 219 -1.9808 2.00000 220 -1.9651 2.00000 221 -1.9493 2.00000 222 -1.9419 2.00000 223 -1.8385 2.00000 224 -1.8204 2.00000 225 -1.7856 2.00000 226 -1.7700 2.00000 227 -1.7114 2.00000 228 -1.6796 2.00000 229 -1.6554 2.00000 230 -1.6512 2.00000 231 -1.5718 2.00000 232 -1.5677 2.00000 233 -1.5648 2.00000 234 -1.5060 2.00000 235 -1.4742 2.00000 236 -1.4104 2.00000 237 -1.4049 2.00000 238 -1.3824 2.00000 239 -1.3565 2.00000 240 -1.3474 2.00000 241 -1.3453 2.00000 242 -1.3266 2.00000 243 -1.2830 2.00000 244 -1.2679 2.00000 245 -1.2535 2.00000 246 -1.2488 2.00000 247 -1.1962 2.00000 248 -1.1931 2.00000 249 -1.1772 2.00000 250 -1.1229 2.00000 251 -1.1022 2.00000 252 -1.1009 2.00000 253 -1.0823 2.00000 254 -1.0589 2.00000 255 -1.0453 2.00000 256 -0.9863 2.00000 257 -0.9679 2.00000 258 -0.9387 2.00000 259 -0.9320 2.00000 260 -0.9215 2.00000 261 -0.9091 2.00000 262 -0.8998 2.00000 263 -0.8859 2.00000 264 -0.8798 2.00000 265 -0.8065 2.00000 266 -0.8030 2.00000 267 -0.7811 2.00000 268 -0.7232 2.00000 269 -0.6948 2.00000 270 -0.6568 2.00000 271 -0.6521 2.00000 272 -0.6387 2.00000 273 -0.6293 2.00000 274 -0.6185 2.00000 275 -0.5663 2.00000 276 -0.5627 2.00000 277 -0.5120 2.00000 278 -0.3909 2.00000 279 -0.3746 2.00000 280 -0.3494 2.00000 281 5.0247 0.00000 282 5.1392 0.00000 283 6.1002 0.00000 284 6.1450 0.00000 285 6.5086 0.00000 286 6.5289 0.00000 287 6.5460 0.00000 288 6.7516 0.00000 289 6.9267 0.00000 290 7.0694 0.00000 291 7.0750 0.00000 292 7.1294 0.00000 293 7.2457 0.00000 294 7.2690 0.00000 295 7.3108 0.00000 296 7.3658 0.00000 297 7.3885 0.00000 298 7.5364 0.00000 299 7.5420 0.00000 300 7.6068 0.00000 301 7.6374 0.00000 302 7.6704 0.00000 303 7.7444 0.00000 304 7.7562 0.00000 305 7.8006 0.00000 306 7.8015 0.00000 307 7.8455 0.00000 308 7.8848 0.00000 309 7.9014 0.00000 310 7.9121 0.00000 311 7.9566 0.00000 312 7.9609 0.00000 313 8.0276 0.00000 314 8.0372 0.00000 315 8.0649 0.00000 316 8.0853 0.00000 317 8.1574 0.00000 318 8.1892 0.00000 319 8.2089 0.00000 320 8.2532 0.00000 321 8.2673 0.00000 322 8.2961 0.00000 323 8.3391 0.00000 324 8.3498 0.00000 325 8.3706 0.00000 326 8.4013 0.00000 327 8.4197 0.00000 328 8.4427 0.00000 329 8.5082 0.00000 330 8.5358 0.00000 331 8.5819 0.00000 332 8.5847 0.00000 333 8.6485 0.00000 334 8.7333 0.00000 335 8.7377 0.00000 336 8.8263 0.00000 337 8.8284 0.00000 338 8.8467 0.00000 339 8.8614 0.00000 340 8.9416 0.00000 341 8.9600 0.00000 342 8.9643 0.00000 343 8.9896 0.00000 344 8.9996 0.00000 345 9.0393 0.00000 346 9.0715 0.00000 347 9.1400 0.00000 348 9.1703 0.00000 349 9.2100 0.00000 350 9.2262 0.00000 351 9.2333 0.00000 352 9.2518 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1024 2.00000 2 -28.1024 2.00000 3 -27.6110 2.00000 4 -27.6109 2.00000 5 -27.5525 2.00000 6 -27.5523 2.00000 7 -27.5457 2.00000 8 -27.5457 2.00000 9 -23.5680 2.00000 10 -23.5611 2.00000 11 -23.4958 2.00000 12 -23.4889 2.00000 13 -23.0483 2.00000 14 -23.0410 2.00000 15 -22.9888 2.00000 16 -22.9868 2.00000 17 -19.9279 2.00000 18 -19.9013 2.00000 19 -19.8433 2.00000 20 -19.8328 2.00000 21 -19.8112 2.00000 22 -19.8077 2.00000 23 -19.7646 2.00000 24 -19.7397 2.00000 25 -19.6982 2.00000 26 -19.6807 2.00000 27 -19.6760 2.00000 28 -19.6401 2.00000 29 -19.6364 2.00000 30 -19.6355 2.00000 31 -19.5819 2.00000 32 -19.5717 2.00000 33 -19.5658 2.00000 34 -19.5623 2.00000 35 -19.5373 2.00000 36 -19.4951 2.00000 37 -19.3639 2.00000 38 -19.3517 2.00000 39 -19.3229 2.00000 40 -19.3080 2.00000 41 -19.3025 2.00000 42 -19.3009 2.00000 43 -19.2468 2.00000 44 -19.2456 2.00000 45 -19.2364 2.00000 46 -19.2360 2.00000 47 -19.1978 2.00000 48 -19.1825 2.00000 49 -19.1440 2.00000 50 -19.1434 2.00000 51 -18.9043 2.00000 52 -18.8627 2.00000 53 -18.8414 2.00000 54 -18.8272 2.00000 55 -18.8164 2.00000 56 -18.7978 2.00000 57 -18.7789 2.00000 58 -18.7764 2.00000 59 -18.7378 2.00000 60 -18.7271 2.00000 61 -18.6860 2.00000 62 -18.6709 2.00000 63 -13.4594 2.00000 64 -13.4571 2.00000 65 -13.1443 2.00000 66 -13.1408 2.00000 67 -12.8949 2.00000 68 -12.8927 2.00000 69 -12.7533 2.00000 70 -12.7497 2.00000 71 -11.6251 2.00000 72 -11.6236 2.00000 73 -11.6011 2.00000 74 -11.6005 2.00000 75 -11.5641 2.00000 76 -11.5639 2.00000 77 -11.1693 2.00000 78 -11.1625 2.00000 79 -11.1466 2.00000 80 -11.1395 2.00000 81 -11.1264 2.00000 82 -11.1258 2.00000 83 -11.1171 2.00000 84 -11.1087 2.00000 85 -11.0972 2.00000 86 -11.0912 2.00000 87 -11.0747 2.00000 88 -11.0708 2.00000 89 -11.0488 2.00000 90 -11.0460 2.00000 91 -11.0441 2.00000 92 -11.0422 2.00000 93 -11.0332 2.00000 94 -11.0318 2.00000 95 -9.5866 2.00000 96 -9.4101 2.00000 97 -9.3520 2.00000 98 -9.1884 2.00000 99 -8.9437 2.00000 100 -8.7803 2.00000 101 -8.7782 2.00000 102 -8.5605 2.00000 103 -8.0594 2.00000 104 -7.9813 2.00000 105 -7.8067 2.00000 106 -7.7963 2.00000 107 -7.7214 2.00000 108 -7.7051 2.00000 109 -7.6977 2.00000 110 -7.6733 2.00000 111 -7.6194 2.00000 112 -7.5461 2.00000 113 -7.5102 2.00000 114 -7.4964 2.00000 115 -7.4869 2.00000 116 -7.4752 2.00000 117 -7.4273 2.00000 118 -7.3954 2.00000 119 -7.3596 2.00000 120 -7.3454 2.00000 121 -7.2658 2.00000 122 -7.2313 2.00000 123 -7.1951 2.00000 124 -7.1329 2.00000 125 -7.0678 2.00000 126 -7.0058 2.00000 127 -6.9421 2.00000 128 -6.9102 2.00000 129 -6.8684 2.00000 130 -6.7350 2.00000 131 -6.6672 2.00000 132 -6.6598 2.00000 133 -6.6480 2.00000 134 -6.5864 2.00000 135 -6.5753 2.00000 136 -6.5456 2.00000 137 -6.4155 2.00000 138 -6.3710 2.00000 139 -6.2733 2.00000 140 -6.2514 2.00000 141 -6.2445 2.00000 142 -6.1188 2.00000 143 -6.1151 2.00000 144 -6.1013 2.00000 145 -5.9162 2.00000 146 -5.8737 2.00000 147 -5.6958 2.00000 148 -5.6850 2.00000 149 -5.4618 2.00000 150 -5.3643 2.00000 151 -5.2756 2.00000 152 -5.1924 2.00000 153 -5.0363 2.00000 154 -4.9561 2.00000 155 -4.8844 2.00000 156 -4.7990 2.00000 157 -4.7326 2.00000 158 -4.7243 2.00000 159 -4.7086 2.00000 160 -4.7070 2.00000 161 -4.6553 2.00000 162 -4.5724 2.00000 163 -4.5534 2.00000 164 -4.4401 2.00000 165 -4.3586 2.00000 166 -4.3500 2.00000 167 -4.1530 2.00000 168 -4.1149 2.00000 169 -3.9287 2.00000 170 -3.7888 2.00000 171 -3.7750 2.00000 172 -3.7736 2.00000 173 -3.7116 2.00000 174 -3.6848 2.00000 175 -3.5811 2.00000 176 -3.5666 2.00000 177 -3.4874 2.00000 178 -3.4806 2.00000 179 -3.4286 2.00000 180 -3.4144 2.00000 181 -3.3446 2.00000 182 -3.2962 2.00000 183 -3.2501 2.00000 184 -3.2426 2.00000 185 -3.2157 2.00000 186 -3.1819 2.00000 187 -3.1818 2.00000 188 -3.1571 2.00000 189 -3.1104 2.00000 190 -3.1042 2.00000 191 -3.0640 2.00000 192 -3.0585 2.00000 193 -2.9627 2.00000 194 -2.9256 2.00000 195 -2.8842 2.00000 196 -2.8476 2.00000 197 -2.8167 2.00000 198 -2.7824 2.00000 199 -2.7795 2.00000 200 -2.7705 2.00000 201 -2.7218 2.00000 202 -2.6937 2.00000 203 -2.5575 2.00000 204 -2.5252 2.00000 205 -2.5043 2.00000 206 -2.4870 2.00000 207 -2.4841 2.00000 208 -2.4479 2.00000 209 -2.3973 2.00000 210 -2.3610 2.00000 211 -2.3505 2.00000 212 -2.2942 2.00000 213 -2.2537 2.00000 214 -2.2524 2.00000 215 -2.2450 2.00000 216 -2.2161 2.00000 217 -2.1353 2.00000 218 -2.1349 2.00000 219 -1.9965 2.00000 220 -1.9759 2.00000 221 -1.9311 2.00000 222 -1.8657 2.00000 223 -1.8442 2.00000 224 -1.8327 2.00000 225 -1.8314 2.00000 226 -1.7924 2.00000 227 -1.7300 2.00000 228 -1.6787 2.00000 229 -1.6501 2.00000 230 -1.6265 2.00000 231 -1.5927 2.00000 232 -1.5690 2.00000 233 -1.5627 2.00000 234 -1.4906 2.00000 235 -1.4477 2.00000 236 -1.4389 2.00000 237 -1.3989 2.00000 238 -1.3968 2.00000 239 -1.3734 2.00000 240 -1.3456 2.00000 241 -1.3439 2.00000 242 -1.3244 2.00000 243 -1.3115 2.00000 244 -1.2647 2.00000 245 -1.2491 2.00000 246 -1.2282 2.00000 247 -1.2099 2.00000 248 -1.1976 2.00000 249 -1.1581 2.00000 250 -1.1434 2.00000 251 -1.0999 2.00000 252 -1.0708 2.00000 253 -1.0641 2.00000 254 -1.0448 2.00000 255 -1.0260 2.00000 256 -0.9923 2.00000 257 -0.9739 2.00000 258 -0.9629 2.00000 259 -0.9563 2.00000 260 -0.9251 2.00000 261 -0.9248 2.00000 262 -0.9023 2.00000 263 -0.8790 2.00000 264 -0.8560 2.00000 265 -0.8116 2.00000 266 -0.7915 2.00000 267 -0.7747 2.00000 268 -0.7262 2.00000 269 -0.6841 2.00000 270 -0.6830 2.00000 271 -0.6493 2.00000 272 -0.6355 2.00000 273 -0.6323 2.00000 274 -0.6149 2.00000 275 -0.5708 2.00000 276 -0.5585 2.00000 277 -0.4999 2.00000 278 -0.4378 2.00000 279 -0.3703 2.00000 280 -0.3191 2.00000 281 5.2321 0.00000 282 5.3576 0.00000 283 5.3940 0.00000 284 6.0232 0.00000 285 6.4730 0.00000 286 6.6231 0.00000 287 6.8209 0.00000 288 6.8267 0.00000 289 7.0058 0.00000 290 7.0960 0.00000 291 7.1225 0.00000 292 7.1448 0.00000 293 7.1803 0.00000 294 7.3548 0.00000 295 7.3555 0.00000 296 7.3671 0.00000 297 7.3859 0.00000 298 7.4488 0.00000 299 7.5822 0.00000 300 7.5866 0.00000 301 7.6410 0.00000 302 7.6777 0.00000 303 7.6993 0.00000 304 7.7182 0.00000 305 7.7762 0.00000 306 7.8039 0.00000 307 7.8392 0.00000 308 7.8535 0.00000 309 7.8943 0.00000 310 7.8944 0.00000 311 7.9425 0.00000 312 7.9567 0.00000 313 8.0305 0.00000 314 8.0320 0.00000 315 8.1111 0.00000 316 8.1169 0.00000 317 8.1706 0.00000 318 8.1854 0.00000 319 8.2084 0.00000 320 8.2141 0.00000 321 8.2325 0.00000 322 8.2634 0.00000 323 8.3785 0.00000 324 8.3936 0.00000 325 8.4062 0.00000 326 8.4293 0.00000 327 8.4675 0.00000 328 8.4929 0.00000 329 8.5119 0.00000 330 8.5334 0.00000 331 8.5646 0.00000 332 8.6262 0.00000 333 8.6974 0.00000 334 8.7410 0.00000 335 8.7481 0.00000 336 8.7598 0.00000 337 8.7817 0.00000 338 8.8128 0.00000 339 8.8177 0.00000 340 8.8326 0.00000 341 8.8469 0.00000 342 8.9168 0.00000 343 8.9453 0.00000 344 9.0213 0.00000 345 9.0526 0.00000 346 9.0538 0.00000 347 9.0620 0.00000 348 9.1119 0.00000 349 9.1421 0.00000 350 9.1988 0.00000 351 9.3003 0.00000 352 9.3030 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1024 2.00000 2 -28.1024 2.00000 3 -27.6110 2.00000 4 -27.6108 2.00000 5 -27.5524 2.00000 6 -27.5523 2.00000 7 -27.5457 2.00000 8 -27.5457 2.00000 9 -23.5693 2.00000 10 -23.5593 2.00000 11 -23.4940 2.00000 12 -23.4905 2.00000 13 -23.0473 2.00000 14 -23.0424 2.00000 15 -22.9900 2.00000 16 -22.9856 2.00000 17 -19.9309 2.00000 18 -19.9090 2.00000 19 -19.8432 2.00000 20 -19.8367 2.00000 21 -19.8087 2.00000 22 -19.8050 2.00000 23 -19.7726 2.00000 24 -19.7143 2.00000 25 -19.6994 2.00000 26 -19.6905 2.00000 27 -19.6626 2.00000 28 -19.6500 2.00000 29 -19.6363 2.00000 30 -19.6293 2.00000 31 -19.5797 2.00000 32 -19.5759 2.00000 33 -19.5658 2.00000 34 -19.5576 2.00000 35 -19.5518 2.00000 36 -19.4830 2.00000 37 -19.3660 2.00000 38 -19.3488 2.00000 39 -19.3178 2.00000 40 -19.3110 2.00000 41 -19.3020 2.00000 42 -19.3013 2.00000 43 -19.2518 2.00000 44 -19.2448 2.00000 45 -19.2380 2.00000 46 -19.2157 2.00000 47 -19.1913 2.00000 48 -19.1890 2.00000 49 -19.1597 2.00000 50 -19.1421 2.00000 51 -18.9046 2.00000 52 -18.8623 2.00000 53 -18.8430 2.00000 54 -18.8282 2.00000 55 -18.8173 2.00000 56 -18.7991 2.00000 57 -18.7803 2.00000 58 -18.7782 2.00000 59 -18.7372 2.00000 60 -18.7263 2.00000 61 -18.6850 2.00000 62 -18.6709 2.00000 63 -13.4642 2.00000 64 -13.4641 2.00000 65 -13.1346 2.00000 66 -13.1312 2.00000 67 -12.8970 2.00000 68 -12.8935 2.00000 69 -12.7535 2.00000 70 -12.7491 2.00000 71 -11.6248 2.00000 72 -11.6245 2.00000 73 -11.6020 2.00000 74 -11.6002 2.00000 75 -11.5654 2.00000 76 -11.5648 2.00000 77 -11.1706 2.00000 78 -11.1632 2.00000 79 -11.1468 2.00000 80 -11.1406 2.00000 81 -11.1262 2.00000 82 -11.1250 2.00000 83 -11.1181 2.00000 84 -11.1085 2.00000 85 -11.0965 2.00000 86 -11.0916 2.00000 87 -11.0746 2.00000 88 -11.0715 2.00000 89 -11.0470 2.00000 90 -11.0464 2.00000 91 -11.0450 2.00000 92 -11.0428 2.00000 93 -11.0335 2.00000 94 -11.0320 2.00000 95 -9.5674 2.00000 96 -9.3741 2.00000 97 -9.3288 2.00000 98 -9.1497 2.00000 99 -8.9990 2.00000 100 -8.7999 2.00000 101 -8.7919 2.00000 102 -8.6483 2.00000 103 -8.0329 2.00000 104 -7.9893 2.00000 105 -7.8268 2.00000 106 -7.7547 2.00000 107 -7.7459 2.00000 108 -7.7402 2.00000 109 -7.6971 2.00000 110 -7.6933 2.00000 111 -7.5794 2.00000 112 -7.5624 2.00000 113 -7.5311 2.00000 114 -7.5280 2.00000 115 -7.4811 2.00000 116 -7.4424 2.00000 117 -7.4414 2.00000 118 -7.3913 2.00000 119 -7.3485 2.00000 120 -7.3058 2.00000 121 -7.2977 2.00000 122 -7.2580 2.00000 123 -7.1358 2.00000 124 -7.1282 2.00000 125 -7.0507 2.00000 126 -6.9680 2.00000 127 -6.9550 2.00000 128 -6.9479 2.00000 129 -6.7778 2.00000 130 -6.7490 2.00000 131 -6.6800 2.00000 132 -6.6530 2.00000 133 -6.6440 2.00000 134 -6.6028 2.00000 135 -6.5928 2.00000 136 -6.5060 2.00000 137 -6.4497 2.00000 138 -6.3310 2.00000 139 -6.2728 2.00000 140 -6.2582 2.00000 141 -6.2364 2.00000 142 -6.1632 2.00000 143 -6.1433 2.00000 144 -6.0743 2.00000 145 -5.9048 2.00000 146 -5.8868 2.00000 147 -5.7212 2.00000 148 -5.6644 2.00000 149 -5.4398 2.00000 150 -5.3767 2.00000 151 -5.1943 2.00000 152 -5.1898 2.00000 153 -5.0552 2.00000 154 -4.9716 2.00000 155 -4.9416 2.00000 156 -4.8051 2.00000 157 -4.7858 2.00000 158 -4.7779 2.00000 159 -4.6814 2.00000 160 -4.6647 2.00000 161 -4.6185 2.00000 162 -4.5943 2.00000 163 -4.5287 2.00000 164 -4.4380 2.00000 165 -4.3230 2.00000 166 -4.2818 2.00000 167 -4.2244 2.00000 168 -4.1932 2.00000 169 -3.8816 2.00000 170 -3.8665 2.00000 171 -3.8121 2.00000 172 -3.7664 2.00000 173 -3.6758 2.00000 174 -3.6687 2.00000 175 -3.5988 2.00000 176 -3.5471 2.00000 177 -3.4113 2.00000 178 -3.3721 2.00000 179 -3.3359 2.00000 180 -3.3222 2.00000 181 -3.2848 2.00000 182 -3.2731 2.00000 183 -3.2554 2.00000 184 -3.2291 2.00000 185 -3.2099 2.00000 186 -3.1919 2.00000 187 -3.1727 2.00000 188 -3.1685 2.00000 189 -3.1542 2.00000 190 -3.1401 2.00000 191 -3.0631 2.00000 192 -3.0576 2.00000 193 -3.0200 2.00000 194 -3.0150 2.00000 195 -2.8902 2.00000 196 -2.8570 2.00000 197 -2.8527 2.00000 198 -2.8370 2.00000 199 -2.8198 2.00000 200 -2.7636 2.00000 201 -2.7223 2.00000 202 -2.6843 2.00000 203 -2.5746 2.00000 204 -2.5700 2.00000 205 -2.5692 2.00000 206 -2.5567 2.00000 207 -2.4853 2.00000 208 -2.4852 2.00000 209 -2.3684 2.00000 210 -2.3407 2.00000 211 -2.2843 2.00000 212 -2.2806 2.00000 213 -2.2767 2.00000 214 -2.2475 2.00000 215 -2.2269 2.00000 216 -2.2200 2.00000 217 -2.1757 2.00000 218 -2.0882 2.00000 219 -1.9865 2.00000 220 -1.9494 2.00000 221 -1.8692 2.00000 222 -1.8640 2.00000 223 -1.8206 2.00000 224 -1.8002 2.00000 225 -1.7983 2.00000 226 -1.7553 2.00000 227 -1.7506 2.00000 228 -1.6886 2.00000 229 -1.6343 2.00000 230 -1.6155 2.00000 231 -1.5810 2.00000 232 -1.5658 2.00000 233 -1.5575 2.00000 234 -1.5266 2.00000 235 -1.4671 2.00000 236 -1.4650 2.00000 237 -1.4270 2.00000 238 -1.3763 2.00000 239 -1.3658 2.00000 240 -1.3309 2.00000 241 -1.3243 2.00000 242 -1.3094 2.00000 243 -1.2769 2.00000 244 -1.2731 2.00000 245 -1.2702 2.00000 246 -1.2325 2.00000 247 -1.2289 2.00000 248 -1.2015 2.00000 249 -1.1505 2.00000 250 -1.1256 2.00000 251 -1.0995 2.00000 252 -1.0730 2.00000 253 -1.0619 2.00000 254 -1.0594 2.00000 255 -1.0433 2.00000 256 -1.0111 2.00000 257 -0.9908 2.00000 258 -0.9816 2.00000 259 -0.9770 2.00000 260 -0.9704 2.00000 261 -0.8956 2.00000 262 -0.8906 2.00000 263 -0.8902 2.00000 264 -0.8857 2.00000 265 -0.8279 2.00000 266 -0.8243 2.00000 267 -0.7787 2.00000 268 -0.7330 2.00000 269 -0.7233 2.00000 270 -0.6637 2.00000 271 -0.6601 2.00000 272 -0.6400 2.00000 273 -0.6209 2.00000 274 -0.6074 2.00000 275 -0.5750 2.00000 276 -0.5493 2.00000 277 -0.4678 2.00000 278 -0.4590 2.00000 279 -0.3656 2.00000 280 -0.3223 2.00000 281 5.1913 0.00000 282 5.4544 0.00000 283 6.1963 0.00000 284 6.2272 0.00000 285 6.3110 0.00000 286 6.3366 0.00000 287 6.6765 0.00000 288 6.6940 0.00000 289 6.8120 0.00000 290 6.8238 0.00000 291 7.0302 0.00000 292 7.0850 0.00000 293 7.1641 0.00000 294 7.1903 0.00000 295 7.1930 0.00000 296 7.2828 0.00000 297 7.2911 0.00000 298 7.3922 0.00000 299 7.5243 0.00000 300 7.5991 0.00000 301 7.6295 0.00000 302 7.6495 0.00000 303 7.6819 0.00000 304 7.7344 0.00000 305 7.7769 0.00000 306 7.8722 0.00000 307 7.8986 0.00000 308 7.9218 0.00000 309 7.9333 0.00000 310 7.9810 0.00000 311 8.0016 0.00000 312 8.0594 0.00000 313 8.0611 0.00000 314 8.0865 0.00000 315 8.1069 0.00000 316 8.1081 0.00000 317 8.1855 0.00000 318 8.1873 0.00000 319 8.2400 0.00000 320 8.2537 0.00000 321 8.2650 0.00000 322 8.2933 0.00000 323 8.3202 0.00000 324 8.3617 0.00000 325 8.4649 0.00000 326 8.4740 0.00000 327 8.5420 0.00000 328 8.5561 0.00000 329 8.5726 0.00000 330 8.6036 0.00000 331 8.6350 0.00000 332 8.6820 0.00000 333 8.7100 0.00000 334 8.7328 0.00000 335 8.7453 0.00000 336 8.7455 0.00000 337 8.8395 0.00000 338 8.8863 0.00000 339 8.9174 0.00000 340 8.9517 0.00000 341 8.9821 0.00000 342 8.9957 0.00000 343 9.0072 0.00000 344 9.0230 0.00000 345 9.0329 0.00000 346 9.1221 0.00000 347 9.1382 0.00000 348 9.1622 0.00000 349 9.1688 0.00000 350 9.2019 0.00000 351 9.2189 0.00000 352 9.2667 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1024 2.00000 2 -28.1024 2.00000 3 -27.6109 2.00000 4 -27.6109 2.00000 5 -27.5524 2.00000 6 -27.5524 2.00000 7 -27.5457 2.00000 8 -27.5457 2.00000 9 -23.5686 2.00000 10 -23.5601 2.00000 11 -23.4949 2.00000 12 -23.4896 2.00000 13 -23.0479 2.00000 14 -23.0418 2.00000 15 -22.9895 2.00000 16 -22.9862 2.00000 17 -19.9264 2.00000 18 -19.9144 2.00000 19 -19.8408 2.00000 20 -19.8363 2.00000 21 -19.8093 2.00000 22 -19.8089 2.00000 23 -19.7668 2.00000 24 -19.7282 2.00000 25 -19.6956 2.00000 26 -19.6827 2.00000 27 -19.6611 2.00000 28 -19.6507 2.00000 29 -19.6348 2.00000 30 -19.6331 2.00000 31 -19.5867 2.00000 32 -19.5718 2.00000 33 -19.5638 2.00000 34 -19.5613 2.00000 35 -19.5494 2.00000 36 -19.4829 2.00000 37 -19.3644 2.00000 38 -19.3500 2.00000 39 -19.3192 2.00000 40 -19.3070 2.00000 41 -19.3052 2.00000 42 -19.3004 2.00000 43 -19.2479 2.00000 44 -19.2442 2.00000 45 -19.2426 2.00000 46 -19.2198 2.00000 47 -19.1939 2.00000 48 -19.1827 2.00000 49 -19.1561 2.00000 50 -19.1460 2.00000 51 -18.9052 2.00000 52 -18.8622 2.00000 53 -18.8430 2.00000 54 -18.8286 2.00000 55 -18.8175 2.00000 56 -18.7985 2.00000 57 -18.7798 2.00000 58 -18.7783 2.00000 59 -18.7374 2.00000 60 -18.7265 2.00000 61 -18.6854 2.00000 62 -18.6709 2.00000 63 -13.4648 2.00000 64 -13.4635 2.00000 65 -13.1346 2.00000 66 -13.1310 2.00000 67 -12.8955 2.00000 68 -12.8950 2.00000 69 -12.7513 2.00000 70 -12.7511 2.00000 71 -11.6251 2.00000 72 -11.6246 2.00000 73 -11.6015 2.00000 74 -11.6007 2.00000 75 -11.5652 2.00000 76 -11.5650 2.00000 77 -11.1675 2.00000 78 -11.1674 2.00000 79 -11.1444 2.00000 80 -11.1441 2.00000 81 -11.1222 2.00000 82 -11.1214 2.00000 83 -11.1180 2.00000 84 -11.1168 2.00000 85 -11.0927 2.00000 86 -11.0925 2.00000 87 -11.0734 2.00000 88 -11.0732 2.00000 89 -11.0463 2.00000 90 -11.0461 2.00000 91 -11.0447 2.00000 92 -11.0446 2.00000 93 -11.0327 2.00000 94 -11.0325 2.00000 95 -9.5667 2.00000 96 -9.3747 2.00000 97 -9.3295 2.00000 98 -9.1506 2.00000 99 -8.9898 2.00000 100 -8.8101 2.00000 101 -8.7931 2.00000 102 -8.6450 2.00000 103 -8.0154 2.00000 104 -8.0021 2.00000 105 -7.8225 2.00000 106 -7.7721 2.00000 107 -7.7517 2.00000 108 -7.7175 2.00000 109 -7.6861 2.00000 110 -7.6523 2.00000 111 -7.6427 2.00000 112 -7.5861 2.00000 113 -7.5359 2.00000 114 -7.5283 2.00000 115 -7.4745 2.00000 116 -7.4316 2.00000 117 -7.4286 2.00000 118 -7.3925 2.00000 119 -7.3449 2.00000 120 -7.3292 2.00000 121 -7.2802 2.00000 122 -7.2465 2.00000 123 -7.1412 2.00000 124 -7.1208 2.00000 125 -7.0756 2.00000 126 -6.9473 2.00000 127 -6.9415 2.00000 128 -6.9303 2.00000 129 -6.8220 2.00000 130 -6.7511 2.00000 131 -6.7059 2.00000 132 -6.6662 2.00000 133 -6.6370 2.00000 134 -6.5840 2.00000 135 -6.5785 2.00000 136 -6.5151 2.00000 137 -6.4297 2.00000 138 -6.3035 2.00000 139 -6.2978 2.00000 140 -6.2536 2.00000 141 -6.2418 2.00000 142 -6.1594 2.00000 143 -6.1551 2.00000 144 -6.0740 2.00000 145 -5.9048 2.00000 146 -5.8874 2.00000 147 -5.7015 2.00000 148 -5.6853 2.00000 149 -5.4105 2.00000 150 -5.3866 2.00000 151 -5.2212 2.00000 152 -5.1930 2.00000 153 -5.0290 2.00000 154 -5.0187 2.00000 155 -4.8716 2.00000 156 -4.8336 2.00000 157 -4.7751 2.00000 158 -4.7292 2.00000 159 -4.7292 2.00000 160 -4.6818 2.00000 161 -4.6154 2.00000 162 -4.5902 2.00000 163 -4.4982 2.00000 164 -4.4840 2.00000 165 -4.3223 2.00000 166 -4.2876 2.00000 167 -4.2330 2.00000 168 -4.1864 2.00000 169 -3.8911 2.00000 170 -3.8634 2.00000 171 -3.8158 2.00000 172 -3.7579 2.00000 173 -3.6731 2.00000 174 -3.6679 2.00000 175 -3.5908 2.00000 176 -3.5385 2.00000 177 -3.4000 2.00000 178 -3.3976 2.00000 179 -3.3309 2.00000 180 -3.3296 2.00000 181 -3.3032 2.00000 182 -3.2758 2.00000 183 -3.2564 2.00000 184 -3.2309 2.00000 185 -3.2269 2.00000 186 -3.1800 2.00000 187 -3.1694 2.00000 188 -3.1485 2.00000 189 -3.1255 2.00000 190 -3.1251 2.00000 191 -3.0836 2.00000 192 -3.0371 2.00000 193 -3.0282 2.00000 194 -3.0156 2.00000 195 -2.8903 2.00000 196 -2.8488 2.00000 197 -2.8287 2.00000 198 -2.8283 2.00000 199 -2.7975 2.00000 200 -2.7871 2.00000 201 -2.7294 2.00000 202 -2.7237 2.00000 203 -2.5808 2.00000 204 -2.5773 2.00000 205 -2.5654 2.00000 206 -2.5587 2.00000 207 -2.4853 2.00000 208 -2.4822 2.00000 209 -2.3416 2.00000 210 -2.3132 2.00000 211 -2.3044 2.00000 212 -2.2993 2.00000 213 -2.2664 2.00000 214 -2.2390 2.00000 215 -2.2362 2.00000 216 -2.2345 2.00000 217 -2.1713 2.00000 218 -2.1058 2.00000 219 -1.9946 2.00000 220 -1.9493 2.00000 221 -1.8715 2.00000 222 -1.8508 2.00000 223 -1.8375 2.00000 224 -1.8116 2.00000 225 -1.7901 2.00000 226 -1.7529 2.00000 227 -1.7418 2.00000 228 -1.7075 2.00000 229 -1.6347 2.00000 230 -1.6272 2.00000 231 -1.5786 2.00000 232 -1.5656 2.00000 233 -1.5285 2.00000 234 -1.5158 2.00000 235 -1.4751 2.00000 236 -1.4553 2.00000 237 -1.4265 2.00000 238 -1.3773 2.00000 239 -1.3568 2.00000 240 -1.3496 2.00000 241 -1.3383 2.00000 242 -1.2950 2.00000 243 -1.2732 2.00000 244 -1.2700 2.00000 245 -1.2681 2.00000 246 -1.2407 2.00000 247 -1.2175 2.00000 248 -1.1907 2.00000 249 -1.1873 2.00000 250 -1.1125 2.00000 251 -1.1047 2.00000 252 -1.0967 2.00000 253 -1.0516 2.00000 254 -1.0462 2.00000 255 -1.0421 2.00000 256 -1.0233 2.00000 257 -1.0059 2.00000 258 -0.9642 2.00000 259 -0.9629 2.00000 260 -0.9439 2.00000 261 -0.9157 2.00000 262 -0.9062 2.00000 263 -0.8914 2.00000 264 -0.8879 2.00000 265 -0.8066 2.00000 266 -0.8055 2.00000 267 -0.7794 2.00000 268 -0.7281 2.00000 269 -0.7183 2.00000 270 -0.6629 2.00000 271 -0.6619 2.00000 272 -0.6404 2.00000 273 -0.6320 2.00000 274 -0.6204 2.00000 275 -0.5676 2.00000 276 -0.5621 2.00000 277 -0.5165 2.00000 278 -0.3888 2.00000 279 -0.3707 2.00000 280 -0.3481 2.00000 281 5.3829 0.00000 282 5.6512 0.00000 283 5.7526 0.00000 284 5.8880 0.00000 285 6.4158 0.00000 286 6.4490 0.00000 287 6.5885 0.00000 288 6.6392 0.00000 289 6.8555 0.00000 290 6.9133 0.00000 291 7.0505 0.00000 292 7.1271 0.00000 293 7.1880 0.00000 294 7.2102 0.00000 295 7.2456 0.00000 296 7.3681 0.00000 297 7.4087 0.00000 298 7.4706 0.00000 299 7.4973 0.00000 300 7.5739 0.00000 301 7.5976 0.00000 302 7.6560 0.00000 303 7.7078 0.00000 304 7.7642 0.00000 305 7.8364 0.00000 306 7.8513 0.00000 307 7.8672 0.00000 308 7.8784 0.00000 309 7.9336 0.00000 310 7.9421 0.00000 311 7.9648 0.00000 312 7.9661 0.00000 313 8.0587 0.00000 314 8.0703 0.00000 315 8.1013 0.00000 316 8.1071 0.00000 317 8.1342 0.00000 318 8.1454 0.00000 319 8.2493 0.00000 320 8.2730 0.00000 321 8.3349 0.00000 322 8.3485 0.00000 323 8.3754 0.00000 324 8.3783 0.00000 325 8.3985 0.00000 326 8.4666 0.00000 327 8.5036 0.00000 328 8.5257 0.00000 329 8.5813 0.00000 330 8.5877 0.00000 331 8.6119 0.00000 332 8.6259 0.00000 333 8.6784 0.00000 334 8.7221 0.00000 335 8.7268 0.00000 336 8.7593 0.00000 337 8.8325 0.00000 338 8.8461 0.00000 339 8.9229 0.00000 340 8.9424 0.00000 341 8.9593 0.00000 342 9.0069 0.00000 343 9.0178 0.00000 344 9.0297 0.00000 345 9.0806 0.00000 346 9.1039 0.00000 347 9.1239 0.00000 348 9.1322 0.00000 349 9.2196 0.00000 350 9.2249 0.00000 351 9.2391 0.00000 352 9.2873 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1024 2.00000 2 -28.1024 2.00000 3 -27.6110 2.00000 4 -27.6109 2.00000 5 -27.5524 2.00000 6 -27.5523 2.00000 7 -27.5457 2.00000 8 -27.5457 2.00000 9 -23.5678 2.00000 10 -23.5609 2.00000 11 -23.4958 2.00000 12 -23.4888 2.00000 13 -23.0485 2.00000 14 -23.0412 2.00000 15 -22.9889 2.00000 16 -22.9869 2.00000 17 -19.9324 2.00000 18 -19.9063 2.00000 19 -19.8405 2.00000 20 -19.8362 2.00000 21 -19.8148 2.00000 22 -19.8059 2.00000 23 -19.7613 2.00000 24 -19.7381 2.00000 25 -19.6950 2.00000 26 -19.6731 2.00000 27 -19.6613 2.00000 28 -19.6572 2.00000 29 -19.6349 2.00000 30 -19.6342 2.00000 31 -19.5851 2.00000 32 -19.5672 2.00000 33 -19.5643 2.00000 34 -19.5640 2.00000 35 -19.5512 2.00000 36 -19.4827 2.00000 37 -19.3616 2.00000 38 -19.3511 2.00000 39 -19.3222 2.00000 40 -19.3079 2.00000 41 -19.3013 2.00000 42 -19.3009 2.00000 43 -19.2476 2.00000 44 -19.2448 2.00000 45 -19.2392 2.00000 46 -19.2269 2.00000 47 -19.1953 2.00000 48 -19.1758 2.00000 49 -19.1542 2.00000 50 -19.1501 2.00000 51 -18.9046 2.00000 52 -18.8632 2.00000 53 -18.8431 2.00000 54 -18.8292 2.00000 55 -18.8177 2.00000 56 -18.7978 2.00000 57 -18.7793 2.00000 58 -18.7783 2.00000 59 -18.7373 2.00000 60 -18.7267 2.00000 61 -18.6857 2.00000 62 -18.6707 2.00000 63 -13.4655 2.00000 64 -13.4628 2.00000 65 -13.1347 2.00000 66 -13.1308 2.00000 67 -12.8965 2.00000 68 -12.8939 2.00000 69 -12.7535 2.00000 70 -12.7489 2.00000 71 -11.6254 2.00000 72 -11.6246 2.00000 73 -11.6028 2.00000 74 -11.5993 2.00000 75 -11.5653 2.00000 76 -11.5649 2.00000 77 -11.1703 2.00000 78 -11.1635 2.00000 79 -11.1472 2.00000 80 -11.1401 2.00000 81 -11.1259 2.00000 82 -11.1256 2.00000 83 -11.1174 2.00000 84 -11.1100 2.00000 85 -11.0974 2.00000 86 -11.0912 2.00000 87 -11.0748 2.00000 88 -11.0710 2.00000 89 -11.0475 2.00000 90 -11.0472 2.00000 91 -11.0446 2.00000 92 -11.0423 2.00000 93 -11.0334 2.00000 94 -11.0317 2.00000 95 -9.5628 2.00000 96 -9.3791 2.00000 97 -9.3293 2.00000 98 -9.1519 2.00000 99 -8.9830 2.00000 100 -8.8118 2.00000 101 -8.8017 2.00000 102 -8.6402 2.00000 103 -8.0277 2.00000 104 -7.9693 2.00000 105 -7.8233 2.00000 106 -7.8033 2.00000 107 -7.7491 2.00000 108 -7.7098 2.00000 109 -7.6847 2.00000 110 -7.6825 2.00000 111 -7.6078 2.00000 112 -7.5676 2.00000 113 -7.5522 2.00000 114 -7.5022 2.00000 115 -7.4732 2.00000 116 -7.4546 2.00000 117 -7.4283 2.00000 118 -7.4111 2.00000 119 -7.3552 2.00000 120 -7.3252 2.00000 121 -7.2898 2.00000 122 -7.2133 2.00000 123 -7.1635 2.00000 124 -7.1284 2.00000 125 -7.0449 2.00000 126 -6.9458 2.00000 127 -6.9396 2.00000 128 -6.9275 2.00000 129 -6.8389 2.00000 130 -6.7576 2.00000 131 -6.7010 2.00000 132 -6.6704 2.00000 133 -6.6569 2.00000 134 -6.5937 2.00000 135 -6.5562 2.00000 136 -6.5083 2.00000 137 -6.4198 2.00000 138 -6.3067 2.00000 139 -6.2901 2.00000 140 -6.2554 2.00000 141 -6.2408 2.00000 142 -6.1851 2.00000 143 -6.1355 2.00000 144 -6.0725 2.00000 145 -5.9221 2.00000 146 -5.8637 2.00000 147 -5.7130 2.00000 148 -5.6887 2.00000 149 -5.4242 2.00000 150 -5.3353 2.00000 151 -5.2533 2.00000 152 -5.1887 2.00000 153 -5.0570 2.00000 154 -5.0048 2.00000 155 -4.9073 2.00000 156 -4.7896 2.00000 157 -4.7479 2.00000 158 -4.7308 2.00000 159 -4.7174 2.00000 160 -4.6959 2.00000 161 -4.6209 2.00000 162 -4.5855 2.00000 163 -4.5484 2.00000 164 -4.4633 2.00000 165 -4.3148 2.00000 166 -4.2967 2.00000 167 -4.2346 2.00000 168 -4.1887 2.00000 169 -3.8941 2.00000 170 -3.8580 2.00000 171 -3.8229 2.00000 172 -3.7538 2.00000 173 -3.6818 2.00000 174 -3.6704 2.00000 175 -3.5444 2.00000 176 -3.5337 2.00000 177 -3.4234 2.00000 178 -3.3990 2.00000 179 -3.3325 2.00000 180 -3.3080 2.00000 181 -3.3018 2.00000 182 -3.2895 2.00000 183 -3.2722 2.00000 184 -3.2318 2.00000 185 -3.2124 2.00000 186 -3.1804 2.00000 187 -3.1516 2.00000 188 -3.1365 2.00000 189 -3.1237 2.00000 190 -3.1199 2.00000 191 -3.0800 2.00000 192 -3.0685 2.00000 193 -3.0556 2.00000 194 -3.0116 2.00000 195 -2.8897 2.00000 196 -2.8811 2.00000 197 -2.8330 2.00000 198 -2.7869 2.00000 199 -2.7820 2.00000 200 -2.7705 2.00000 201 -2.7307 2.00000 202 -2.7257 2.00000 203 -2.5936 2.00000 204 -2.5801 2.00000 205 -2.5636 2.00000 206 -2.5538 2.00000 207 -2.4741 2.00000 208 -2.4740 2.00000 209 -2.3867 2.00000 210 -2.3064 2.00000 211 -2.3055 2.00000 212 -2.2757 2.00000 213 -2.2636 2.00000 214 -2.2548 2.00000 215 -2.2467 2.00000 216 -2.2148 2.00000 217 -2.1543 2.00000 218 -2.1219 2.00000 219 -2.0030 2.00000 220 -1.9476 2.00000 221 -1.8751 2.00000 222 -1.8495 2.00000 223 -1.8434 2.00000 224 -1.8326 2.00000 225 -1.7840 2.00000 226 -1.7516 2.00000 227 -1.7344 2.00000 228 -1.7263 2.00000 229 -1.6308 2.00000 230 -1.6041 2.00000 231 -1.5792 2.00000 232 -1.5786 2.00000 233 -1.5353 2.00000 234 -1.4957 2.00000 235 -1.4609 2.00000 236 -1.4334 2.00000 237 -1.4318 2.00000 238 -1.3892 2.00000 239 -1.3871 2.00000 240 -1.3397 2.00000 241 -1.3289 2.00000 242 -1.3233 2.00000 243 -1.3211 2.00000 244 -1.2926 2.00000 245 -1.2477 2.00000 246 -1.2417 2.00000 247 -1.2213 2.00000 248 -1.1686 2.00000 249 -1.1613 2.00000 250 -1.1292 2.00000 251 -1.0883 2.00000 252 -1.0698 2.00000 253 -1.0664 2.00000 254 -1.0536 2.00000 255 -1.0198 2.00000 256 -0.9934 2.00000 257 -0.9892 2.00000 258 -0.9749 2.00000 259 -0.9599 2.00000 260 -0.9439 2.00000 261 -0.9434 2.00000 262 -0.9182 2.00000 263 -0.9026 2.00000 264 -0.8886 2.00000 265 -0.8127 2.00000 266 -0.7873 2.00000 267 -0.7765 2.00000 268 -0.7254 2.00000 269 -0.7037 2.00000 270 -0.6821 2.00000 271 -0.6584 2.00000 272 -0.6435 2.00000 273 -0.6369 2.00000 274 -0.6192 2.00000 275 -0.5757 2.00000 276 -0.5544 2.00000 277 -0.5092 2.00000 278 -0.4373 2.00000 279 -0.3601 2.00000 280 -0.3203 2.00000 281 5.4858 0.00000 282 5.6839 0.00000 283 5.8922 0.00000 284 5.8986 0.00000 285 6.1253 0.00000 286 6.1948 0.00000 287 6.3902 0.00000 288 6.7770 0.00000 289 6.9380 0.00000 290 6.9620 0.00000 291 7.1553 0.00000 292 7.1882 0.00000 293 7.2014 0.00000 294 7.2051 0.00000 295 7.3254 0.00000 296 7.3488 0.00000 297 7.4113 0.00000 298 7.4475 0.00000 299 7.5709 0.00000 300 7.5942 0.00000 301 7.6468 0.00000 302 7.6698 0.00000 303 7.7126 0.00000 304 7.7439 0.00000 305 7.7817 0.00000 306 7.8199 0.00000 307 7.8735 0.00000 308 7.8752 0.00000 309 7.9007 0.00000 310 7.9387 0.00000 311 7.9738 0.00000 312 8.0201 0.00000 313 8.0275 0.00000 314 8.0873 0.00000 315 8.1105 0.00000 316 8.1252 0.00000 317 8.1312 0.00000 318 8.1762 0.00000 319 8.1966 0.00000 320 8.2650 0.00000 321 8.2794 0.00000 322 8.3057 0.00000 323 8.3106 0.00000 324 8.3970 0.00000 325 8.4069 0.00000 326 8.4293 0.00000 327 8.5045 0.00000 328 8.5234 0.00000 329 8.5593 0.00000 330 8.6636 0.00000 331 8.6708 0.00000 332 8.6784 0.00000 333 8.7072 0.00000 334 8.7306 0.00000 335 8.7410 0.00000 336 8.8110 0.00000 337 8.8295 0.00000 338 8.8492 0.00000 339 8.8761 0.00000 340 8.9422 0.00000 341 8.9472 0.00000 342 8.9765 0.00000 343 8.9814 0.00000 344 9.0456 0.00000 345 9.0588 0.00000 346 9.0937 0.00000 347 9.1287 0.00000 348 9.1820 0.00000 349 9.2294 0.00000 350 9.2308 0.00000 351 9.2529 0.00000 352 9.2532 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.125 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.125 -2.143 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.757 0.000 -0.000 -16.510 0.000 -0.000 -0.001 -0.002 0.000 -16.758 0.001 0.000 -16.511 0.001 -0.002 -0.002 -0.000 0.001 -16.759 -0.000 0.001 -16.512 -0.000 -0.000 -16.510 0.000 -0.000 -16.259 0.000 -0.000 -0.001 -0.001 0.000 -16.511 0.001 0.000 -16.261 0.001 -0.001 -0.002 -0.000 0.001 -16.512 -0.000 0.001 -16.262 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.031 0.000 0.020 0.031 0.000 0.000 -0.000 -0.001 0.001 -0.006 0.217 0.000 0.095 0.036 0.000 -0.082 -0.019 0.000 0.000 0.003 0.000 -0.002 0.000 0.000 3.336 0.000 0.000 -1.310 0.000 0.000 0.032 0.015 0.000 0.000 0.000 -0.020 0.095 0.000 3.323 0.029 0.000 -1.312 -0.018 0.000 0.000 0.036 -0.015 -0.011 -0.031 0.036 0.000 0.029 3.172 0.000 -0.018 -1.174 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 -1.310 0.000 0.000 1.295 0.000 0.000 -0.025 -0.013 0.000 0.000 0.000 0.020 -0.082 0.000 -1.312 -0.018 0.000 1.311 0.008 0.000 0.000 -0.029 0.016 0.010 0.031 -0.019 0.000 -0.018 -1.174 0.000 0.008 1.187 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.032 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 -0.000 0.003 0.000 0.036 -0.024 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.015 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.011 0.000 0.000 0.010 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2985974 Edisp (eV): -12.58727 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.55653 1156.55653 1156.55653 Ewald -5226.20578 -8180.13780 -7473.87990 0.00000 0.00000 426.37456 Hartree 5993.91510 3904.27575 4288.29739 -0.00001 -0.00002 289.71548 E(xc) -2509.86421 -2513.74407 -2512.04441 0.00014 0.00002 1.20319 Local -9052.75973 -4187.52441 -5138.14909 0.00178 0.00004 -689.90207 n-local -688.38676 -695.96908 -691.34243 -0.01473 0.00053 -0.98105 augment 157.51238 168.57570 158.30235 -0.00167 0.00010 -1.08873 Kinetic 10183.19808 10362.42514 10226.06083 0.06210 -0.00037 -25.72029 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87153 -14.46477 -13.71706 -0.00000 0.00000 0.39161 ------------------------------------------------------------------------------------- Total 0.09407 -0.00702 0.08422 0.00000 0.00000 -0.00731 in kB 0.10095 -0.00753 0.09038 0.00000 0.00000 -0.00784 external pressure = 0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.99 direct lattice vectors reciprocal lattice vectors 19.671156363 0.000000000 -0.077250147 0.050853718 -0.062299506 0.004549274 9.835578181 8.025745802 -0.038625074 0.000000000 0.124599012 0.000000000 -0.846281770 0.000000000 9.460096987 0.000415266 0.000000000 0.105744310 length of vectors 19.671308046 12.694592776 9.497874912 0.080548277 0.124599012 0.105745126 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.163E-05 0.545E+02 0.130E+03 0.770E-11 -.551E+02 0.727E+00 0.000E+00 0.557E+00 -.151E-02 -.301E-07 -.877E-03 0.131E+03 -.163E-05 -.545E+02 -.130E+03 0.362E-11 0.551E+02 -.727E+00 0.000E+00 -.557E+00 0.151E-02 0.301E-07 0.877E-03 -.133E+03 -.675E-06 0.508E+02 0.132E+03 0.930E-11 -.514E+02 0.111E+01 0.000E+00 0.500E+00 -.259E-02 -.198E-06 -.251E-02 0.133E+03 0.675E-06 -.508E+02 -.132E+03 -.896E-11 0.514E+02 -.111E+01 0.000E+00 -.500E+00 0.259E-02 0.199E-06 0.251E-02 -.328E+02 -.765E+02 -.640E+02 0.323E+02 0.759E+02 0.647E+02 0.416E+00 0.596E+00 -.591E+00 -.140E-03 -.737E-03 -.480E-03 0.328E+02 -.765E+02 0.640E+02 -.323E+02 0.759E+02 -.647E+02 -.416E+00 0.596E+00 0.591E+00 0.139E-03 -.737E-03 0.480E-03 0.328E+02 0.765E+02 0.640E+02 -.323E+02 -.759E+02 -.647E+02 -.416E+00 -.596E+00 0.591E+00 0.140E-03 0.737E-03 0.480E-03 -.328E+02 0.765E+02 -.640E+02 0.323E+02 -.759E+02 0.647E+02 0.416E+00 -.596E+00 -.591E+00 -.139E-03 0.737E-03 -.480E-03 -.744E-12 0.348E-13 -.198E-11 0.225E-11 -.771E-11 -.252E-11 0.189E-27 0.000E+00 0.505E-28 -.108E-11 -.173E-11 -.554E-12 -.244E-13 0.177E-12 0.485E-13 0.168E-12 -.466E-13 -.191E-13 0.127E-26 0.000E+00 -.151E-27 0.811E-12 0.715E-12 -.160E-11 -.732E-13 -.656E-13 -.298E-13 0.841E-12 -.127E-11 -.345E-13 -.303E-27 0.000E+00 0.000E+00 -.167E-11 -.980E-12 0.133E-11 -.395E-12 -.273E-12 0.188E-11 0.155E-12 0.418E-12 -.961E-13 0.189E-28 0.000E+00 0.429E-27 0.229E-11 0.689E-12 0.599E-12 -.152E+01 0.513E+01 0.765E+01 0.147E+01 -.504E+01 -.840E+01 0.414E-01 -.617E-01 0.726E+00 0.601E-03 -.336E-03 -.121E-03 0.152E+01 0.513E+01 -.765E+01 -.147E+01 -.504E+01 0.840E+01 -.414E-01 -.617E-01 -.726E+00 -.601E-03 -.336E-03 0.121E-03 0.152E+01 -.513E+01 -.765E+01 -.147E+01 0.504E+01 0.840E+01 -.414E-01 0.617E-01 -.726E+00 -.601E-03 0.336E-03 0.121E-03 -.152E+01 -.513E+01 0.765E+01 0.147E+01 0.504E+01 -.840E+01 0.414E-01 0.617E-01 0.726E+00 0.601E-03 0.336E-03 -.121E-03 -.644E+02 -.574E+01 -.122E+01 0.635E+02 0.429E+01 0.256E+01 0.891E+00 0.147E+01 -.134E+01 -.414E-04 0.157E-04 -.341E-02 0.644E+02 -.574E+01 0.122E+01 -.635E+02 0.429E+01 -.256E+01 -.891E+00 0.147E+01 0.134E+01 0.413E-04 0.158E-04 0.341E-02 0.644E+02 0.574E+01 0.122E+01 -.635E+02 -.429E+01 -.256E+01 -.891E+00 -.147E+01 0.134E+01 0.414E-04 -.157E-04 0.341E-02 -.644E+02 0.574E+01 -.122E+01 0.635E+02 -.429E+01 0.256E+01 0.891E+00 -.147E+01 -.134E+01 -.413E-04 -.158E-04 -.341E-02 0.391E+02 0.561E+01 0.733E+01 -.412E+02 -.550E+01 -.661E+01 0.213E+01 -.108E+00 -.723E+00 0.298E-02 -.189E-02 -.111E-02 -.391E+02 0.561E+01 -.733E+01 0.412E+02 -.550E+01 0.661E+01 -.213E+01 -.108E+00 0.723E+00 -.299E-02 -.189E-02 0.111E-02 -.391E+02 -.561E+01 -.733E+01 0.412E+02 0.550E+01 0.661E+01 -.213E+01 0.108E+00 0.723E+00 -.298E-02 0.189E-02 0.111E-02 0.391E+02 -.561E+01 0.733E+01 -.412E+02 0.550E+01 -.661E+01 0.213E+01 0.108E+00 -.723E+00 0.299E-02 0.189E-02 -.111E-02 0.282E+02 -.543E-05 -.575E+02 -.287E+02 0.956E-12 0.578E+02 0.485E+00 0.542E-19 -.257E+00 -.101E-02 -.250E-06 -.102E-03 -.282E+02 0.543E-05 0.575E+02 0.287E+02 -.294E-12 -.578E+02 -.485E+00 -.542E-19 0.257E+00 0.101E-02 0.250E-06 0.102E-03 0.151E+02 -.258E-05 0.831E+02 -.153E+02 0.173E-11 -.837E+02 0.130E+00 0.000E+00 0.610E+00 -.406E-02 0.843E-07 -.141E-02 -.151E+02 0.258E-05 -.831E+02 0.153E+02 -.129E-11 0.837E+02 -.130E+00 0.000E+00 -.610E+00 0.406E-02 -.843E-07 0.141E-02 0.226E+02 -.831E+02 0.313E+02 -.229E+02 0.833E+02 -.318E+02 0.266E+00 -.174E+00 0.393E+00 -.152E-02 0.120E-02 0.129E-02 -.226E+02 -.831E+02 -.313E+02 0.229E+02 0.833E+02 0.318E+02 -.266E+00 -.174E+00 -.393E+00 0.152E-02 0.120E-02 -.129E-02 -.226E+02 0.831E+02 -.313E+02 0.229E+02 -.833E+02 0.318E+02 -.266E+00 0.174E+00 -.393E+00 0.152E-02 -.120E-02 -.129E-02 0.226E+02 0.831E+02 0.313E+02 -.229E+02 -.833E+02 -.318E+02 0.266E+00 0.174E+00 0.393E+00 -.152E-02 -.120E-02 0.129E-02 0.314E+02 -.206E+03 0.101E+03 -.416E+02 0.240E+03 -.121E+03 0.103E+02 -.349E+02 0.197E+02 -.142E-02 -.162E-02 0.179E-02 -.314E+02 -.206E+03 -.101E+03 0.416E+02 0.240E+03 0.121E+03 -.103E+02 -.349E+02 -.197E+02 0.142E-02 -.162E-02 -.179E-02 -.314E+02 0.206E+03 -.101E+03 0.416E+02 -.240E+03 0.121E+03 -.103E+02 0.349E+02 -.197E+02 0.142E-02 0.162E-02 -.179E-02 0.314E+02 0.206E+03 0.101E+03 -.416E+02 -.240E+03 -.121E+03 0.103E+02 0.349E+02 0.197E+02 -.142E-02 0.162E-02 0.179E-02 -.367E+01 0.218E+03 0.126E+03 -.595E+01 -.252E+03 -.148E+03 0.967E+01 0.345E+02 0.224E+02 -.159E-02 -.404E-02 -.957E-03 0.367E+01 0.218E+03 -.126E+03 0.595E+01 -.252E+03 0.148E+03 -.967E+01 0.345E+02 -.224E+02 0.159E-02 -.404E-02 0.957E-03 0.367E+01 -.218E+03 -.126E+03 0.595E+01 0.252E+03 0.148E+03 -.967E+01 -.345E+02 -.224E+02 0.159E-02 0.404E-02 0.957E-03 -.367E+01 -.218E+03 0.126E+03 -.595E+01 0.252E+03 -.148E+03 0.967E+01 -.345E+02 0.224E+02 -.159E-02 0.404E-02 -.957E-03 0.274E+02 -.722E+01 -.250E+03 -.418E+02 0.735E+01 0.292E+03 0.145E+02 -.147E+00 -.421E+02 -.162E-02 -.163E-02 -.980E-03 -.274E+02 -.722E+01 0.250E+03 0.418E+02 0.735E+01 -.292E+03 -.145E+02 -.147E+00 0.421E+02 0.162E-02 -.163E-02 0.979E-03 -.274E+02 0.722E+01 0.250E+03 0.418E+02 -.735E+01 -.292E+03 -.145E+02 0.147E+00 0.421E+02 0.162E-02 0.163E-02 0.980E-03 0.274E+02 0.722E+01 -.250E+03 -.418E+02 -.735E+01 0.292E+03 0.145E+02 0.147E+00 -.421E+02 -.162E-02 0.163E-02 -.979E-03 -.193E+02 -.205E+03 0.112E+03 0.114E+02 0.239E+03 -.130E+03 0.797E+01 -.340E+02 0.182E+02 -.257E-02 0.545E-02 -.270E-02 0.193E+02 -.205E+03 -.112E+03 -.114E+02 0.239E+03 0.130E+03 -.797E+01 -.340E+02 -.182E+02 0.258E-02 0.545E-02 0.270E-02 0.193E+02 0.205E+03 -.112E+03 -.114E+02 -.239E+03 0.130E+03 -.797E+01 0.340E+02 -.182E+02 0.257E-02 -.545E-02 0.270E-02 -.193E+02 0.205E+03 0.112E+03 0.114E+02 -.239E+03 -.130E+03 0.797E+01 0.340E+02 0.182E+02 -.258E-02 -.545E-02 -.270E-02 0.247E+02 0.199E+03 0.108E+03 -.357E+02 -.233E+03 -.126E+03 0.111E+02 0.342E+02 0.183E+02 -.256E-02 -.957E-03 -.135E-03 -.247E+02 0.199E+03 -.108E+03 0.357E+02 -.233E+03 0.126E+03 -.111E+02 0.342E+02 -.183E+02 0.256E-02 -.957E-03 0.135E-03 -.247E+02 -.199E+03 -.108E+03 0.357E+02 0.233E+03 0.126E+03 -.111E+02 -.342E+02 -.183E+02 0.256E-02 0.957E-03 0.135E-03 0.247E+02 -.199E+03 0.108E+03 -.357E+02 0.233E+03 -.126E+03 0.111E+02 -.342E+02 0.183E+02 -.256E-02 0.957E-03 -.135E-03 0.388E+02 0.402E+01 -.212E+03 -.503E+02 -.218E+01 0.250E+03 0.115E+02 -.183E+01 -.379E+02 -.142E-02 -.113E-02 -.669E-03 -.388E+02 0.402E+01 0.212E+03 0.503E+02 -.218E+01 -.250E+03 -.115E+02 -.183E+01 0.379E+02 0.142E-02 -.113E-02 0.669E-03 -.388E+02 -.402E+01 0.212E+03 0.503E+02 0.218E+01 -.250E+03 -.115E+02 0.183E+01 0.379E+02 0.142E-02 0.113E-02 0.669E-03 0.388E+02 -.402E+01 -.212E+03 -.503E+02 0.218E+01 0.250E+03 0.115E+02 0.183E+01 -.379E+02 -.142E-02 0.113E-02 -.669E-03 -.251E+03 -.479E+02 -.854E+01 0.292E+03 0.539E+02 0.116E+02 -.408E+02 -.602E+01 -.311E+01 0.389E-02 -.913E-03 -.519E-03 0.251E+03 -.479E+02 0.854E+01 -.292E+03 0.539E+02 -.116E+02 0.408E+02 -.602E+01 0.311E+01 -.389E-02 -.914E-03 0.519E-03 0.251E+03 0.479E+02 0.854E+01 -.292E+03 -.539E+02 -.116E+02 0.408E+02 0.602E+01 0.311E+01 -.389E-02 0.913E-03 0.519E-03 -.251E+03 0.479E+02 -.854E+01 0.292E+03 -.539E+02 0.116E+02 -.408E+02 0.602E+01 -.311E+01 0.389E-02 0.914E-03 -.519E-03 -.265E+03 0.182E+02 0.214E+01 0.312E+03 -.188E+02 -.145E+01 -.467E+02 0.587E+00 -.722E+00 -.293E-02 -.403E-03 0.166E-04 0.265E+03 0.182E+02 -.214E+01 -.312E+03 -.188E+02 0.145E+01 0.467E+02 0.587E+00 0.722E+00 0.293E-02 -.402E-03 -.167E-04 0.265E+03 -.182E+02 -.214E+01 -.312E+03 0.188E+02 0.145E+01 0.467E+02 -.587E+00 0.722E+00 0.293E-02 0.403E-03 -.166E-04 -.265E+03 -.182E+02 0.214E+01 0.312E+03 0.188E+02 -.145E+01 -.467E+02 -.587E+00 -.722E+00 -.293E-02 0.402E-03 0.167E-04 0.578E+00 -.788E-05 -.114E+03 -.117E+02 0.405E-11 0.795E+02 0.112E+02 0.000E+00 0.346E+02 -.382E-02 -.584E-06 0.997E-03 -.578E+00 0.788E-05 0.114E+03 0.117E+02 -.470E-11 -.795E+02 -.112E+02 0.000E+00 -.346E+02 0.382E-02 0.584E-06 -.997E-03 0.367E+01 0.574E-05 -.118E+03 -.938E+01 0.565E-11 0.848E+02 0.570E+01 0.000E+00 0.328E+02 -.150E-02 0.162E-06 -.545E-04 -.367E+01 -.574E-05 0.118E+03 0.938E+01 -.146E-10 -.848E+02 -.570E+01 0.000E+00 -.328E+02 0.150E-02 -.162E-06 0.545E-04 0.201E+02 0.560E+02 0.450E+00 -.226E+02 -.239E+02 -.117E+02 0.248E+01 -.321E+02 0.113E+02 -.225E-02 -.543E-03 -.188E-02 -.201E+02 0.560E+02 -.450E+00 0.226E+02 -.239E+02 0.117E+02 -.248E+01 -.321E+02 -.113E+02 0.225E-02 -.542E-03 0.188E-02 -.201E+02 -.560E+02 -.450E+00 0.226E+02 0.239E+02 0.117E+02 -.248E+01 0.321E+02 -.113E+02 0.225E-02 0.543E-03 0.188E-02 0.201E+02 -.560E+02 0.450E+00 -.226E+02 0.239E+02 -.117E+02 0.248E+01 0.321E+02 0.113E+02 -.225E-02 0.542E-03 -.188E-02 0.165E+02 -.107E+03 0.157E+03 -.513E+02 0.100E+03 -.176E+03 0.348E+02 0.721E+01 0.189E+02 -.100E-02 -.298E-03 -.150E-02 -.165E+02 -.107E+03 -.157E+03 0.513E+02 0.100E+03 0.176E+03 -.348E+02 0.721E+01 -.189E+02 0.100E-02 -.298E-03 0.150E-02 -.165E+02 0.107E+03 -.157E+03 0.513E+02 -.100E+03 0.176E+03 -.348E+02 -.721E+01 -.189E+02 0.100E-02 0.298E-03 0.150E-02 0.165E+02 0.107E+03 0.157E+03 -.513E+02 -.100E+03 -.176E+03 0.348E+02 -.721E+01 0.189E+02 -.100E-02 0.298E-03 -.150E-02 0.217E+02 0.145E+03 0.219E+02 -.547E+02 -.137E+03 -.786E+01 0.329E+02 -.846E+01 -.141E+02 -.215E-03 -.185E-02 -.201E-02 -.217E+02 0.145E+03 -.219E+02 0.547E+02 -.137E+03 0.786E+01 -.329E+02 -.846E+01 0.141E+02 0.215E-03 -.185E-02 0.201E-02 -.217E+02 -.145E+03 -.219E+02 0.547E+02 0.137E+03 0.786E+01 -.329E+02 0.846E+01 0.141E+02 0.215E-03 0.185E-02 0.201E-02 0.217E+02 -.145E+03 0.219E+02 -.547E+02 0.137E+03 -.786E+01 0.329E+02 0.846E+01 -.141E+02 -.215E-03 0.185E-02 -.201E-02 -.192E+02 0.377E+02 -.279E+02 0.398E+02 -.157E+02 0.402E+02 -.207E+02 -.221E+02 -.124E+02 -.150E-02 0.234E-03 0.127E-02 0.192E+02 0.377E+02 0.279E+02 -.398E+02 -.157E+02 -.402E+02 0.207E+02 -.221E+02 0.124E+02 0.150E-02 0.234E-03 -.127E-02 0.192E+02 -.377E+02 0.279E+02 -.398E+02 0.157E+02 -.402E+02 0.207E+02 0.221E+02 0.124E+02 0.150E-02 -.234E-03 -.127E-02 -.192E+02 -.377E+02 -.279E+02 0.398E+02 0.157E+02 0.402E+02 -.207E+02 0.221E+02 -.124E+02 -.150E-02 -.234E-03 0.127E-02 0.290E+02 0.201E-04 -.512E+02 -.574E+02 0.306E-11 0.283E+02 0.284E+02 0.000E+00 0.228E+02 -.211E-02 0.436E-07 0.145E-02 -.290E+02 -.201E-04 0.512E+02 0.574E+02 -.275E-11 -.283E+02 -.284E+02 0.000E+00 -.228E+02 0.211E-02 -.436E-07 -.145E-02 -.697E+02 -.608E-05 -.429E+02 0.775E+02 0.868E-13 0.451E+02 -.780E+01 0.847E-21 -.212E+01 -.853E-03 -.142E-06 -.478E-04 0.697E+02 0.608E-05 0.429E+02 -.775E+02 -.327E-12 -.451E+02 0.780E+01 -.847E-21 0.212E+01 0.853E-03 0.142E-06 0.478E-04 0.392E+02 0.490E-07 -.857E+02 -.440E+02 0.586E-12 0.928E+02 0.479E+01 -.424E-21 -.699E+01 0.180E-03 -.833E-07 -.176E-03 -.392E+02 -.490E-07 0.857E+02 0.440E+02 -.627E-12 -.928E+02 -.479E+01 0.424E-21 0.699E+01 -.180E-03 0.833E-07 0.176E-03 -.546E+02 0.438E-05 -.384E+02 0.615E+02 0.123E-11 0.410E+02 -.693E+01 0.000E+00 -.256E+01 0.682E-05 0.366E-07 0.104E-03 0.546E+02 -.438E-05 0.384E+02 -.615E+02 -.165E-11 -.410E+02 0.693E+01 0.000E+00 0.256E+01 -.682E-05 -.366E-07 -.104E-03 0.462E+02 -.204E-06 -.922E+02 -.512E+02 0.161E-11 0.990E+02 0.496E+01 0.000E+00 -.682E+01 -.506E-03 -.413E-08 0.488E-03 -.462E+02 0.204E-06 0.922E+02 0.512E+02 -.233E-11 -.990E+02 -.496E+01 0.000E+00 0.682E+01 0.506E-03 0.413E-08 -.488E-03 -.356E+02 0.279E+02 -.487E+02 0.400E+02 -.299E+02 0.538E+02 -.433E+01 0.194E+01 -.513E+01 -.259E-03 -.295E-04 -.370E-03 0.356E+02 0.279E+02 0.487E+02 -.400E+02 -.299E+02 -.538E+02 0.433E+01 0.194E+01 0.513E+01 0.259E-03 -.294E-04 0.370E-03 0.356E+02 -.279E+02 0.487E+02 -.400E+02 0.299E+02 -.538E+02 0.433E+01 -.194E+01 0.513E+01 0.259E-03 0.295E-04 0.370E-03 -.356E+02 -.279E+02 -.487E+02 0.400E+02 0.299E+02 0.538E+02 -.433E+01 -.194E+01 -.513E+01 -.259E-03 0.294E-04 -.370E-03 0.432E+02 0.662E+02 0.174E+02 -.479E+02 -.724E+02 -.190E+02 0.464E+01 0.610E+01 0.159E+01 -.189E-03 0.952E-04 -.105E-03 -.432E+02 0.662E+02 -.174E+02 0.479E+02 -.724E+02 0.190E+02 -.464E+01 0.610E+01 -.159E+01 0.190E-03 0.950E-04 0.105E-03 -.432E+02 -.662E+02 -.174E+02 0.479E+02 0.724E+02 0.190E+02 -.464E+01 -.610E+01 -.159E+01 0.189E-03 -.952E-04 0.105E-03 0.432E+02 -.662E+02 0.174E+02 -.479E+02 0.724E+02 -.190E+02 0.464E+01 -.610E+01 0.159E+01 -.190E-03 -.950E-04 -.105E-03 -.630E+02 -.190E+02 0.455E+02 0.700E+02 0.187E+02 -.490E+02 -.700E+01 0.316E+00 0.346E+01 -.841E-03 0.614E-04 0.233E-03 0.630E+02 -.190E+02 -.455E+02 -.700E+02 0.187E+02 0.490E+02 0.700E+01 0.316E+00 -.346E+01 0.840E-03 0.615E-04 -.233E-03 0.630E+02 0.190E+02 -.455E+02 -.700E+02 -.187E+02 0.490E+02 0.700E+01 -.316E+00 -.346E+01 0.841E-03 -.614E-04 -.233E-03 -.630E+02 0.190E+02 0.455E+02 0.700E+02 -.187E+02 -.490E+02 -.700E+01 -.316E+00 0.346E+01 -.840E-03 -.615E-04 0.233E-03 -.181E+02 -.463E+02 -.233E+02 0.192E+02 0.499E+02 0.301E+02 -.114E+01 -.363E+01 -.689E+01 -.154E-03 -.998E-04 -.357E-03 0.181E+02 -.463E+02 0.233E+02 -.192E+02 0.499E+02 -.301E+02 0.114E+01 -.363E+01 0.689E+01 0.154E-03 -.998E-04 0.357E-03 0.181E+02 0.463E+02 0.233E+02 -.192E+02 -.499E+02 -.301E+02 0.114E+01 0.363E+01 0.689E+01 0.154E-03 0.998E-04 0.357E-03 -.181E+02 0.463E+02 -.233E+02 0.192E+02 -.499E+02 0.301E+02 -.114E+01 0.363E+01 -.689E+01 -.154E-03 0.998E-04 -.357E-03 -.330E+02 0.152E+02 0.587E+02 0.361E+02 -.125E+02 -.657E+02 -.309E+01 -.269E+01 0.697E+01 -.175E-04 -.224E-03 -.464E-03 0.330E+02 0.152E+02 -.587E+02 -.361E+02 -.125E+02 0.657E+02 0.309E+01 -.269E+01 -.697E+01 0.175E-04 -.224E-03 0.465E-03 0.330E+02 -.152E+02 -.587E+02 -.361E+02 0.125E+02 0.657E+02 0.309E+01 0.269E+01 -.697E+01 0.175E-04 0.224E-03 0.464E-03 -.330E+02 -.152E+02 0.587E+02 0.361E+02 0.125E+02 -.657E+02 -.309E+01 0.269E+01 0.697E+01 -.175E-04 0.224E-03 -.465E-03 -.426E+02 0.679E+02 -.119E+02 0.472E+02 -.739E+02 0.147E+02 -.462E+01 0.596E+01 -.279E+01 -.287E-04 -.631E-03 -.440E-04 0.426E+02 0.679E+02 0.119E+02 -.472E+02 -.739E+02 -.147E+02 0.462E+01 0.596E+01 0.279E+01 0.287E-04 -.631E-03 0.440E-04 0.426E+02 -.679E+02 0.119E+02 -.472E+02 0.739E+02 -.147E+02 0.462E+01 -.596E+01 0.279E+01 0.287E-04 0.631E-03 0.440E-04 -.426E+02 -.679E+02 -.119E+02 0.472E+02 0.739E+02 0.147E+02 -.462E+01 -.596E+01 -.279E+01 -.287E-04 0.631E-03 -.440E-04 -.128E+01 0.806E+02 -.483E+01 0.184E+01 -.883E+02 0.449E+01 -.581E+00 0.764E+01 0.334E+00 -.279E-03 0.665E-04 0.174E-03 0.128E+01 0.806E+02 0.483E+01 -.184E+01 -.883E+02 -.449E+01 0.581E+00 0.764E+01 -.334E+00 0.279E-03 0.665E-04 -.174E-03 0.128E+01 -.806E+02 0.483E+01 -.184E+01 0.883E+02 -.449E+01 0.581E+00 -.764E+01 -.334E+00 0.279E-03 -.665E-04 -.174E-03 -.128E+01 -.806E+02 -.483E+01 0.184E+01 0.883E+02 0.449E+01 -.581E+00 -.764E+01 0.334E+00 -.279E-03 -.665E-04 0.174E-03 0.429E+02 -.100E+02 0.221E+02 -.494E+02 0.117E+02 -.261E+02 0.647E+01 -.169E+01 0.397E+01 -.480E-03 -.376E-04 0.397E-04 -.429E+02 -.100E+02 -.221E+02 0.494E+02 0.117E+02 0.261E+02 -.647E+01 -.169E+01 -.397E+01 0.480E-03 -.375E-04 -.397E-04 -.429E+02 0.100E+02 -.221E+02 0.494E+02 -.117E+02 0.261E+02 -.647E+01 0.169E+01 -.397E+01 0.480E-03 0.376E-04 -.397E-04 0.429E+02 0.100E+02 0.221E+02 -.494E+02 -.117E+02 -.261E+02 0.647E+01 0.169E+01 0.397E+01 -.480E-03 0.375E-04 0.397E-04 -.596E+02 0.566E-05 0.175E+02 0.665E+02 0.121E-12 -.201E+02 -.698E+01 0.000E+00 0.259E+01 0.536E-04 0.490E-07 -.353E-04 0.596E+02 -.566E-05 -.175E+02 -.665E+02 0.935E-13 0.201E+02 0.698E+01 0.000E+00 -.259E+01 -.536E-04 -.490E-07 0.353E-04 0.132E+02 0.160E-05 -.799E+02 -.137E+02 0.637E-12 0.881E+02 0.435E+00 0.000E+00 -.810E+01 -.208E-03 0.332E-07 0.993E-04 -.132E+02 -.160E-05 0.799E+02 0.137E+02 -.614E-12 -.881E+02 -.435E+00 0.000E+00 0.810E+01 0.208E-03 -.332E-07 -.993E-04 ----------------------------------------------------------------------------------------------- -.151E-09 -.229E-10 0.200E-09 -.110E-12 -.484E-12 0.568E-13 0.622E-14 0.799E-14 0.178E-13 -.224E-11 -.384E-10 -.721E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34971 0.00000 3.85986 -0.006342 0.000000 0.010850 5.47517 0.00000 5.52299 0.006342 0.000000 -0.010850 2.97231 0.00000 8.95973 0.004974 0.000000 0.005942 15.85256 0.00000 0.42312 -0.004974 0.000000 -0.005942 22.79765 4.93248 7.86904 0.000242 0.004393 0.003879 15.69838 4.93248 1.43656 -0.000242 0.004393 -0.003879 5.86280 3.09327 1.47519 -0.000242 -0.004393 -0.003879 12.96207 3.09327 7.90766 0.000242 -0.004393 0.003879 9.41244 0.00000 4.69142 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.49465 4.01287 4.71074 -0.000000 0.000000 -0.000000 14.33023 4.01287 4.67211 0.000000 0.000000 -0.000000 19.46427 3.99449 2.21397 -0.010508 0.007096 -0.004895 19.03177 3.99449 7.09163 0.010508 0.007096 0.004895 9.19619 4.03126 7.13025 0.010508 -0.007096 0.004895 9.62869 4.03126 2.25259 -0.010508 -0.007096 -0.004895 21.12101 5.31701 4.81598 0.009614 0.010453 0.001193 17.37502 5.31701 4.48962 -0.009614 0.010453 -0.001193 7.53944 2.70874 4.52825 -0.009614 -0.010453 -0.001193 11.28543 2.70874 4.85460 0.009614 -0.010453 0.001193 16.89300 2.73488 9.23263 -0.022117 -0.008009 -0.001315 21.60303 2.73488 0.07296 0.022117 -0.008009 0.001315 11.76746 5.29086 0.11159 0.022117 0.008009 0.001315 7.05742 5.29086 9.27126 -0.022117 0.008009 -0.001315 3.74697 0.00000 2.73179 0.003470 0.000000 -0.010300 15.07790 0.00000 6.65106 -0.003470 0.000000 0.010300 2.13990 0.00000 5.97133 0.005519 0.000000 -0.015334 16.68498 0.00000 3.41152 -0.005519 0.000000 0.015334 23.16196 6.25528 1.15165 -0.000390 -0.009039 0.010085 15.33407 6.25528 8.15394 0.000390 -0.009039 -0.010085 5.49850 1.77047 8.19257 0.000390 0.009039 -0.010085 13.32638 1.77047 1.19028 -0.000390 0.009039 0.010085 20.27873 3.84527 8.66495 -0.007995 0.007569 -0.008526 18.21730 3.84527 0.64065 0.007995 0.007569 0.008526 8.38172 4.18048 0.67927 0.007995 -0.007569 0.008526 10.44316 4.18048 8.70358 -0.007995 -0.007569 -0.008526 20.67488 4.18223 3.96410 0.016349 0.002378 0.008869 17.82115 4.18223 5.34150 -0.016349 0.002378 -0.008869 7.98558 3.84351 5.38012 -0.016349 -0.002378 -0.008869 10.83930 3.84351 4.00273 0.016349 -0.002378 0.008869 20.55603 5.18152 6.16993 0.009197 -0.004127 -0.011023 17.94000 5.18152 3.13566 -0.009197 -0.004127 0.011023 8.10442 2.84423 3.17429 -0.009197 0.004127 0.011023 10.72046 2.84423 6.20856 0.009197 0.004127 -0.011023 20.68884 6.61046 4.18632 0.001650 -0.013011 -0.001645 17.80719 6.61046 5.11928 -0.001650 -0.013011 0.001645 7.97162 1.41529 5.15790 -0.001650 0.013011 0.001645 10.85326 1.41529 4.22494 0.001650 0.013011 -0.001645 20.25285 1.43609 9.00128 -0.011411 -0.023768 -0.005402 18.24319 1.43609 0.30432 0.011411 -0.023768 0.005402 8.40761 6.58966 0.34295 0.011411 0.023768 0.005402 10.41727 6.58966 9.03990 -0.011411 0.023768 -0.005402 21.08259 2.96334 1.46164 -0.008871 0.002099 0.010519 17.41345 2.96334 7.84395 0.008871 0.002099 -0.010519 7.57787 5.06241 7.88258 0.008871 -0.002099 -0.010519 11.24701 5.06241 1.50027 -0.008871 -0.002099 0.010519 22.60791 5.36601 4.89555 -0.019163 -0.003348 -0.002685 15.88812 5.36601 4.41004 0.019163 -0.003348 0.002685 6.05255 2.65974 4.44867 0.019163 0.003348 0.002685 12.77233 2.65974 4.93418 -0.019163 0.003348 -0.002685 3.40468 2.71020 0.16675 0.004156 -0.009853 -0.004898 15.42019 2.71020 9.21609 -0.004156 -0.009853 0.004898 25.25577 5.31555 9.17747 -0.004156 0.009853 0.004898 13.24026 5.31555 0.12813 0.004156 0.009853 -0.004898 0.57351 0.00000 2.00524 -0.020587 0.000000 -0.009226 18.25136 0.00000 7.37761 0.020587 0.000000 0.009226 9.97092 0.00000 6.64622 -0.013215 0.000000 0.011248 8.85395 0.00000 2.73662 0.013215 0.000000 -0.011248 3.63648 2.74357 6.11491 0.006585 0.030482 0.007068 15.18840 2.74357 3.26794 -0.006585 0.030482 -0.007068 25.02398 5.28218 3.22931 -0.006585 -0.030482 -0.007068 13.47205 5.28218 6.07629 0.006585 -0.030482 0.007068 20.18150 5.82496 1.56538 0.004763 -0.010793 -0.009455 18.31454 5.82496 7.74022 -0.004763 -0.010793 0.009455 8.47896 2.20079 7.77884 -0.004763 0.010793 0.009455 10.34592 2.20079 1.60400 0.004763 0.010793 -0.009455 19.81831 2.39740 6.02972 -0.012597 -0.000044 0.002011 18.67772 2.39740 3.27588 0.012597 -0.000044 -0.002011 8.84214 5.62835 3.31450 0.012597 0.000044 -0.002011 9.98273 5.62835 6.06835 -0.012597 0.000044 0.002011 3.57691 3.00684 3.20386 -0.001462 -0.012852 -0.003863 15.24796 3.00684 6.17899 0.001462 -0.012852 0.003863 25.08354 5.01891 6.14037 0.001462 0.012852 0.003863 13.41249 5.01891 3.16523 -0.001462 0.012852 -0.003863 12.30882 0.00000 7.81981 -0.008573 0.000000 0.011514 6.51606 0.00000 1.56303 0.008573 0.000000 -0.011514 1.51504 0.00000 2.28220 0.019426 0.000000 0.009111 17.30984 0.00000 7.10065 -0.019426 0.000000 -0.009111 0.03850 0.00000 2.81468 -0.017162 0.000000 0.015697 18.78637 0.00000 6.56816 0.017162 0.000000 -0.015697 10.90232 0.00000 7.00656 0.008826 0.000000 -0.009892 7.92256 0.00000 2.37629 -0.008826 0.000000 0.009892 9.40391 0.00000 7.43547 -0.016117 0.000000 -0.000472 9.42097 0.00000 1.94738 0.016117 0.000000 0.000472 4.25510 2.44133 6.85066 0.008452 0.001012 0.005679 14.56977 2.44133 2.53219 -0.008452 0.001012 -0.005679 24.40535 5.58442 2.49357 -0.008452 -0.001012 -0.005679 14.09068 5.58442 6.81203 0.008452 -0.001012 0.005679 3.06326 1.96342 5.92358 -0.021137 -0.015043 -0.010350 15.76161 1.96342 3.45926 0.021137 -0.015043 0.010350 25.59719 6.06233 3.42064 0.021137 0.015043 0.010350 12.89884 6.06233 5.88496 -0.021137 0.015043 -0.010350 21.07862 5.78880 1.14980 -0.010582 0.007305 -0.007654 17.41741 5.78880 8.15580 0.010582 0.007305 0.007654 7.58183 2.23694 8.19443 0.010582 -0.007305 0.007654 11.24305 2.23694 1.18842 -0.010582 -0.007305 -0.007654 20.34724 6.27681 2.42790 0.009861 0.003886 -0.009552 18.14879 6.27681 6.87770 -0.009861 0.003886 0.009552 8.31321 1.74893 6.91632 -0.009861 -0.003886 0.009552 10.51167 1.74893 2.46653 0.009861 -0.003886 -0.009552 20.21407 2.71369 5.18625 0.001963 -0.004906 -0.004754 18.28196 2.71369 4.11934 -0.001963 -0.004906 0.004754 8.44638 5.31205 4.15797 -0.001963 0.004906 0.004754 10.37849 5.31205 5.22488 0.001963 0.004906 -0.004754 20.39904 1.67505 6.35603 -0.002016 0.009115 0.012225 18.09699 1.67505 2.94956 0.002016 0.009115 -0.012225 8.26141 6.35070 2.98819 0.002016 -0.009115 -0.012225 10.56346 6.35070 6.39466 -0.002016 -0.009115 0.012225 3.64420 2.02006 3.15507 0.006255 -0.001610 0.000752 15.18067 2.02006 6.22777 -0.006255 -0.001610 -0.000752 25.01625 6.00568 6.18915 -0.006255 0.001610 -0.000752 13.47978 6.00568 3.11645 0.006255 0.001610 0.000752 22.42160 3.21006 2.61789 -0.011859 0.005115 -0.002305 16.07443 3.21006 6.68770 0.011859 0.005115 0.002305 6.23885 4.81568 6.72633 0.011859 -0.005115 0.002305 12.58602 4.81568 2.65652 -0.011859 -0.005115 -0.002305 13.25147 0.00000 7.50486 -0.001300 0.000000 0.002350 5.57340 0.00000 1.87798 0.001300 0.000000 -0.002350 12.28728 0.00000 8.80110 0.005798 0.000000 0.009402 6.53759 0.00000 0.58174 -0.005798 0.000000 -0.009402 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3120202416 eV energy without entropy= -689.3120202416 energy(sigma->0) = -689.31202024 d Force = 0.1880277E-03[ 0.470E-04, 0.329E-03] d Energy = 0.2367859E-03-0.488E-04 d Force = 0.3950964E+00[ 0.395E+00, 0.395E+00] d Ewald = 0.8741268E+00-0.479E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2882529E-03 (-0.1034941E-01) number of electron 560.0000024 magnetization augmentation part 35.1292788 magnetization free energy = -0.676724461011E+03 energy without entropy= -0.676724461011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1778948E-03 (-0.2212199E-03) number of electron 560.0000024 magnetization augmentation part 35.1305502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 0.9551 free energy = -0.676724638905E+03 energy without entropy= -0.676724638905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1350718E-04 (-0.5382071E-05) number of electron 560.0000024 magnetization augmentation part 35.1308037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3751 1.0784 1.6718 free energy = -0.676724625398E+03 energy without entropy= -0.676724625398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.5859474E-06 (-0.3345233E-05) number of electron 560.0000024 magnetization augmentation part 35.1308037 magnetization free energy = -0.676724624812E+03 energy without entropy= -0.676724624812E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3804 2 -35.3804 3 -34.8651 4 -34.8651 5 -34.8129 6 -34.8129 7 -34.8129 8 -34.8129 9 -38.9912 10 -38.7731 11 -38.8994 12 -38.8994 13 -38.8563 14 -38.8563 15 -38.8563 16 -38.8563 17 -95.1139 18 -95.1139 19 -95.1139 20 -95.1139 21 -94.6084 22 -94.6084 23 -94.6084 24 -94.6084 25 -93.7865 26 -93.7865 27 -93.5351 28 -93.5351 29 -93.1199 30 -93.1199 31 -93.1199 32 -93.1199 33 -74.2159 34 -74.2159 35 -74.2159 36 -74.2159 37 -74.6738 38 -74.6738 39 -74.6738 40 -74.6738 41 -74.5584 42 -74.5584 43 -74.5584 44 -74.5584 45 -74.8041 46 -74.8041 47 -74.8041 48 -74.8041 49 -74.2327 50 -74.2327 51 -74.2327 52 -74.2327 53 -74.3075 54 -74.3074 55 -74.3075 56 -74.3074 57 -74.6911 58 -74.6911 59 -74.6911 60 -74.6911 61 -73.9574 62 -73.9574 63 -73.9574 64 -73.9574 65 -75.0075 66 -75.0075 67 -74.7804 68 -74.7804 69 -75.0779 70 -75.0779 71 -75.0779 72 -75.0779 73 -74.6667 74 -74.6667 75 -74.6667 76 -74.6667 77 -75.1053 78 -75.1053 79 -75.1053 80 -75.1053 81 -74.9403 82 -74.9403 83 -74.9403 84 -74.9403 85 -75.0349 86 -75.0349 87 -38.5434 88 -38.5434 89 -38.9760 90 -38.9760 91 -37.9379 92 -37.9379 93 -38.8376 94 -38.8376 95 -38.1470 96 -38.1469 97 -38.1470 98 -38.1469 99 -38.6668 100 -38.6669 101 -38.6668 102 -38.6669 103 -38.0472 104 -38.0472 105 -38.0472 106 -38.0472 107 -38.3144 108 -38.3145 109 -38.3144 110 -38.3145 111 -38.6623 112 -38.6623 113 -38.6623 114 -38.6623 115 -38.6602 116 -38.6601 117 -38.6602 118 -38.6601 119 -38.4383 120 -38.4383 121 -38.4383 122 -38.4383 123 -38.1816 124 -38.1816 125 -38.1816 126 -38.1816 127 -38.5053 128 -38.5053 129 -38.7001 130 -38.7001 E-fermi : -0.0577 XC(G=0): -8.6431 alpha+bet : -7.8913 Fermi energy: -0.0577356588 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1021 2.00000 2 -28.1021 2.00000 3 -27.6111 2.00000 4 -27.6110 2.00000 5 -27.5522 2.00000 6 -27.5521 2.00000 7 -27.5455 2.00000 8 -27.5454 2.00000 9 -23.5703 2.00000 10 -23.5602 2.00000 11 -23.4950 2.00000 12 -23.4914 2.00000 13 -23.0452 2.00000 14 -23.0402 2.00000 15 -22.9881 2.00000 16 -22.9836 2.00000 17 -19.9251 2.00000 18 -19.9029 2.00000 19 -19.8458 2.00000 20 -19.8330 2.00000 21 -19.8048 2.00000 22 -19.8044 2.00000 23 -19.7700 2.00000 24 -19.7215 2.00000 25 -19.6917 2.00000 26 -19.6866 2.00000 27 -19.6843 2.00000 28 -19.6387 2.00000 29 -19.6335 2.00000 30 -19.6302 2.00000 31 -19.5786 2.00000 32 -19.5744 2.00000 33 -19.5649 2.00000 34 -19.5591 2.00000 35 -19.5395 2.00000 36 -19.4990 2.00000 37 -19.3679 2.00000 38 -19.3498 2.00000 39 -19.3175 2.00000 40 -19.3114 2.00000 41 -19.3019 2.00000 42 -19.2994 2.00000 43 -19.2508 2.00000 44 -19.2431 2.00000 45 -19.2341 2.00000 46 -19.2312 2.00000 47 -19.1983 2.00000 48 -19.1897 2.00000 49 -19.1511 2.00000 50 -19.1380 2.00000 51 -18.9022 2.00000 52 -18.8590 2.00000 53 -18.8393 2.00000 54 -18.8228 2.00000 55 -18.8131 2.00000 56 -18.7967 2.00000 57 -18.7752 2.00000 58 -18.7746 2.00000 59 -18.7404 2.00000 60 -18.7294 2.00000 61 -18.6880 2.00000 62 -18.6735 2.00000 63 -13.4572 2.00000 64 -13.4561 2.00000 65 -13.1451 2.00000 66 -13.1424 2.00000 67 -12.8953 2.00000 68 -12.8921 2.00000 69 -12.7528 2.00000 70 -12.7503 2.00000 71 -11.6239 2.00000 72 -11.6235 2.00000 73 -11.6017 2.00000 74 -11.5993 2.00000 75 -11.5637 2.00000 76 -11.5636 2.00000 77 -11.1696 2.00000 78 -11.1623 2.00000 79 -11.1462 2.00000 80 -11.1402 2.00000 81 -11.1265 2.00000 82 -11.1253 2.00000 83 -11.1175 2.00000 84 -11.1075 2.00000 85 -11.0961 2.00000 86 -11.0916 2.00000 87 -11.0743 2.00000 88 -11.0708 2.00000 89 -11.0479 2.00000 90 -11.0448 2.00000 91 -11.0445 2.00000 92 -11.0426 2.00000 93 -11.0331 2.00000 94 -11.0315 2.00000 95 -9.5915 2.00000 96 -9.4065 2.00000 97 -9.3533 2.00000 98 -9.1794 2.00000 99 -8.9756 2.00000 100 -8.7410 2.00000 101 -8.7365 2.00000 102 -8.6162 2.00000 103 -8.0706 2.00000 104 -7.9885 2.00000 105 -7.7866 2.00000 106 -7.7580 2.00000 107 -7.7472 2.00000 108 -7.7385 2.00000 109 -7.6832 2.00000 110 -7.6744 2.00000 111 -7.5703 2.00000 112 -7.5645 2.00000 113 -7.5158 2.00000 114 -7.5075 2.00000 115 -7.4840 2.00000 116 -7.4725 2.00000 117 -7.4323 2.00000 118 -7.4249 2.00000 119 -7.3922 2.00000 120 -7.2803 2.00000 121 -7.2774 2.00000 122 -7.2387 2.00000 123 -7.1619 2.00000 124 -7.1293 2.00000 125 -7.0675 2.00000 126 -7.0120 2.00000 127 -6.9860 2.00000 128 -6.8378 2.00000 129 -6.8373 2.00000 130 -6.7325 2.00000 131 -6.6944 2.00000 132 -6.6737 2.00000 133 -6.6677 2.00000 134 -6.6122 2.00000 135 -6.5691 2.00000 136 -6.5571 2.00000 137 -6.4126 2.00000 138 -6.3508 2.00000 139 -6.2697 2.00000 140 -6.2590 2.00000 141 -6.2366 2.00000 142 -6.1133 2.00000 143 -6.1130 2.00000 144 -6.1064 2.00000 145 -5.8971 2.00000 146 -5.8879 2.00000 147 -5.7117 2.00000 148 -5.6757 2.00000 149 -5.4426 2.00000 150 -5.3954 2.00000 151 -5.2288 2.00000 152 -5.1937 2.00000 153 -5.0266 2.00000 154 -4.9522 2.00000 155 -4.9485 2.00000 156 -4.8129 2.00000 157 -4.8048 2.00000 158 -4.7642 2.00000 159 -4.6661 2.00000 160 -4.6469 2.00000 161 -4.6196 2.00000 162 -4.5592 2.00000 163 -4.5189 2.00000 164 -4.4807 2.00000 165 -4.3448 2.00000 166 -4.3401 2.00000 167 -4.1434 2.00000 168 -4.1239 2.00000 169 -3.8977 2.00000 170 -3.7966 2.00000 171 -3.7926 2.00000 172 -3.7761 2.00000 173 -3.6990 2.00000 174 -3.6761 2.00000 175 -3.6071 2.00000 176 -3.5508 2.00000 177 -3.4906 2.00000 178 -3.4576 2.00000 179 -3.4564 2.00000 180 -3.3904 2.00000 181 -3.3324 2.00000 182 -3.2829 2.00000 183 -3.2680 2.00000 184 -3.2424 2.00000 185 -3.2292 2.00000 186 -3.2214 2.00000 187 -3.1841 2.00000 188 -3.1685 2.00000 189 -3.0961 2.00000 190 -3.0942 2.00000 191 -3.0929 2.00000 192 -3.0167 2.00000 193 -2.9476 2.00000 194 -2.9449 2.00000 195 -2.8802 2.00000 196 -2.8507 2.00000 197 -2.8344 2.00000 198 -2.8127 2.00000 199 -2.7733 2.00000 200 -2.7409 2.00000 201 -2.7332 2.00000 202 -2.7086 2.00000 203 -2.5596 2.00000 204 -2.5155 2.00000 205 -2.5151 2.00000 206 -2.4827 2.00000 207 -2.4791 2.00000 208 -2.4678 2.00000 209 -2.3769 2.00000 210 -2.3434 2.00000 211 -2.3340 2.00000 212 -2.3275 2.00000 213 -2.2801 2.00000 214 -2.2473 2.00000 215 -2.2418 2.00000 216 -2.2015 2.00000 217 -2.1511 2.00000 218 -2.1111 2.00000 219 -1.9945 2.00000 220 -1.9645 2.00000 221 -1.9386 2.00000 222 -1.8955 2.00000 223 -1.8226 2.00000 224 -1.8137 2.00000 225 -1.7931 2.00000 226 -1.7923 2.00000 227 -1.7598 2.00000 228 -1.6542 2.00000 229 -1.6505 2.00000 230 -1.6411 2.00000 231 -1.5806 2.00000 232 -1.5777 2.00000 233 -1.5483 2.00000 234 -1.5345 2.00000 235 -1.4330 2.00000 236 -1.4281 2.00000 237 -1.4025 2.00000 238 -1.3941 2.00000 239 -1.3671 2.00000 240 -1.3397 2.00000 241 -1.3284 2.00000 242 -1.3091 2.00000 243 -1.3008 2.00000 244 -1.2889 2.00000 245 -1.2425 2.00000 246 -1.2319 2.00000 247 -1.2184 2.00000 248 -1.1918 2.00000 249 -1.1686 2.00000 250 -1.1451 2.00000 251 -1.0991 2.00000 252 -1.0734 2.00000 253 -1.0728 2.00000 254 -1.0687 2.00000 255 -1.0312 2.00000 256 -0.9883 2.00000 257 -0.9760 2.00000 258 -0.9386 2.00000 259 -0.9308 2.00000 260 -0.9167 2.00000 261 -0.8915 2.00000 262 -0.8863 2.00000 263 -0.8838 2.00000 264 -0.8751 2.00000 265 -0.8440 2.00000 266 -0.8312 2.00000 267 -0.7721 2.00000 268 -0.7310 2.00000 269 -0.7057 2.00000 270 -0.6573 2.00000 271 -0.6443 2.00000 272 -0.6347 2.00000 273 -0.6181 2.00000 274 -0.6092 2.00000 275 -0.5731 2.00000 276 -0.5505 2.00000 277 -0.4654 2.00000 278 -0.4643 2.00000 279 -0.3629 2.00000 280 -0.3275 2.00000 281 4.6501 0.00000 282 5.7763 0.00000 283 5.9312 0.00000 284 6.3784 0.00000 285 6.4005 0.00000 286 6.5350 0.00000 287 6.5434 0.00000 288 6.6722 0.00000 289 6.8376 0.00000 290 6.8878 0.00000 291 7.0863 0.00000 292 7.1380 0.00000 293 7.1789 0.00000 294 7.2391 0.00000 295 7.2751 0.00000 296 7.3219 0.00000 297 7.3619 0.00000 298 7.3983 0.00000 299 7.6432 0.00000 300 7.6950 0.00000 301 7.7263 0.00000 302 7.7314 0.00000 303 7.7368 0.00000 304 7.7692 0.00000 305 7.7891 0.00000 306 7.8538 0.00000 307 7.8782 0.00000 308 7.9049 0.00000 309 7.9138 0.00000 310 7.9452 0.00000 311 7.9639 0.00000 312 7.9739 0.00000 313 8.0029 0.00000 314 8.0476 0.00000 315 8.1038 0.00000 316 8.1080 0.00000 317 8.1216 0.00000 318 8.1717 0.00000 319 8.1859 0.00000 320 8.2011 0.00000 321 8.2461 0.00000 322 8.2869 0.00000 323 8.3107 0.00000 324 8.4238 0.00000 325 8.4301 0.00000 326 8.4315 0.00000 327 8.4388 0.00000 328 8.4428 0.00000 329 8.5294 0.00000 330 8.5501 0.00000 331 8.6257 0.00000 332 8.6353 0.00000 333 8.6404 0.00000 334 8.6954 0.00000 335 8.7106 0.00000 336 8.7764 0.00000 337 8.8159 0.00000 338 8.8416 0.00000 339 8.9054 0.00000 340 8.9267 0.00000 341 8.9341 0.00000 342 8.9624 0.00000 343 9.0079 0.00000 344 9.0276 0.00000 345 9.0400 0.00000 346 9.1179 0.00000 347 9.1264 0.00000 348 9.1396 0.00000 349 9.1653 0.00000 350 9.1838 0.00000 351 9.2132 0.00000 352 9.2365 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1021 2.00000 2 -28.1021 2.00000 3 -27.6111 2.00000 4 -27.6110 2.00000 5 -27.5522 2.00000 6 -27.5521 2.00000 7 -27.5454 2.00000 8 -27.5454 2.00000 9 -23.5695 2.00000 10 -23.5610 2.00000 11 -23.4958 2.00000 12 -23.4906 2.00000 13 -23.0458 2.00000 14 -23.0396 2.00000 15 -22.9874 2.00000 16 -22.9843 2.00000 17 -19.9203 2.00000 18 -19.9086 2.00000 19 -19.8428 2.00000 20 -19.8320 2.00000 21 -19.8066 2.00000 22 -19.8051 2.00000 23 -19.7680 2.00000 24 -19.7309 2.00000 25 -19.6891 2.00000 26 -19.6879 2.00000 27 -19.6759 2.00000 28 -19.6363 2.00000 29 -19.6348 2.00000 30 -19.6336 2.00000 31 -19.5814 2.00000 32 -19.5751 2.00000 33 -19.5623 2.00000 34 -19.5616 2.00000 35 -19.5381 2.00000 36 -19.4982 2.00000 37 -19.3671 2.00000 38 -19.3505 2.00000 39 -19.3189 2.00000 40 -19.3071 2.00000 41 -19.3040 2.00000 42 -19.2999 2.00000 43 -19.2466 2.00000 44 -19.2431 2.00000 45 -19.2414 2.00000 46 -19.2309 2.00000 47 -19.1933 2.00000 48 -19.1913 2.00000 49 -19.1479 2.00000 50 -19.1419 2.00000 51 -18.9021 2.00000 52 -18.8595 2.00000 53 -18.8392 2.00000 54 -18.8233 2.00000 55 -18.8132 2.00000 56 -18.7959 2.00000 57 -18.7752 2.00000 58 -18.7738 2.00000 59 -18.7405 2.00000 60 -18.7295 2.00000 61 -18.6884 2.00000 62 -18.6734 2.00000 63 -13.4570 2.00000 64 -13.4563 2.00000 65 -13.1452 2.00000 66 -13.1421 2.00000 67 -12.8940 2.00000 68 -12.8935 2.00000 69 -12.7517 2.00000 70 -12.7512 2.00000 71 -11.6242 2.00000 72 -11.6237 2.00000 73 -11.6009 2.00000 74 -11.6001 2.00000 75 -11.5637 2.00000 76 -11.5636 2.00000 77 -11.1666 2.00000 78 -11.1664 2.00000 79 -11.1444 2.00000 80 -11.1440 2.00000 81 -11.1219 2.00000 82 -11.1211 2.00000 83 -11.1173 2.00000 84 -11.1162 2.00000 85 -11.0925 2.00000 86 -11.0923 2.00000 87 -11.0728 2.00000 88 -11.0727 2.00000 89 -11.0469 2.00000 90 -11.0466 2.00000 91 -11.0436 2.00000 92 -11.0435 2.00000 93 -11.0322 2.00000 94 -11.0321 2.00000 95 -9.5857 2.00000 96 -9.4157 2.00000 97 -9.3488 2.00000 98 -9.1918 2.00000 99 -8.9380 2.00000 100 -8.7865 2.00000 101 -8.7275 2.00000 102 -8.6082 2.00000 103 -8.0445 2.00000 104 -8.0153 2.00000 105 -7.7964 2.00000 106 -7.7681 2.00000 107 -7.7315 2.00000 108 -7.7082 2.00000 109 -7.6947 2.00000 110 -7.6418 2.00000 111 -7.6174 2.00000 112 -7.5540 2.00000 113 -7.5454 2.00000 114 -7.5299 2.00000 115 -7.4745 2.00000 116 -7.4407 2.00000 117 -7.4221 2.00000 118 -7.4074 2.00000 119 -7.3808 2.00000 120 -7.3257 2.00000 121 -7.2641 2.00000 122 -7.2120 2.00000 123 -7.1732 2.00000 124 -7.1452 2.00000 125 -7.0523 2.00000 126 -7.0127 2.00000 127 -6.9652 2.00000 128 -6.9619 2.00000 129 -6.7906 2.00000 130 -6.7267 2.00000 131 -6.6777 2.00000 132 -6.6702 2.00000 133 -6.6430 2.00000 134 -6.6084 2.00000 135 -6.5669 2.00000 136 -6.5539 2.00000 137 -6.4356 2.00000 138 -6.3421 2.00000 139 -6.2766 2.00000 140 -6.2511 2.00000 141 -6.2476 2.00000 142 -6.1177 2.00000 143 -6.1095 2.00000 144 -6.1057 2.00000 145 -5.9054 2.00000 146 -5.8805 2.00000 147 -5.7041 2.00000 148 -5.6819 2.00000 149 -5.4254 2.00000 150 -5.4069 2.00000 151 -5.2533 2.00000 152 -5.1920 2.00000 153 -5.0066 2.00000 154 -4.9842 2.00000 155 -4.8740 2.00000 156 -4.8327 2.00000 157 -4.7636 2.00000 158 -4.7392 2.00000 159 -4.7221 2.00000 160 -4.6621 2.00000 161 -4.6395 2.00000 162 -4.5569 2.00000 163 -4.4977 2.00000 164 -4.4924 2.00000 165 -4.3549 2.00000 166 -4.3443 2.00000 167 -4.1499 2.00000 168 -4.1201 2.00000 169 -3.9122 2.00000 170 -3.8068 2.00000 171 -3.7824 2.00000 172 -3.7622 2.00000 173 -3.6907 2.00000 174 -3.6820 2.00000 175 -3.6133 2.00000 176 -3.5722 2.00000 177 -3.4764 2.00000 178 -3.4728 2.00000 179 -3.4520 2.00000 180 -3.4053 2.00000 181 -3.3284 2.00000 182 -3.2884 2.00000 183 -3.2614 2.00000 184 -3.2438 2.00000 185 -3.1960 2.00000 186 -3.1945 2.00000 187 -3.1733 2.00000 188 -3.1452 2.00000 189 -3.1434 2.00000 190 -3.1006 2.00000 191 -3.0749 2.00000 192 -3.0115 2.00000 193 -2.9596 2.00000 194 -2.9389 2.00000 195 -2.9259 2.00000 196 -2.8538 2.00000 197 -2.8351 2.00000 198 -2.7841 2.00000 199 -2.7534 2.00000 200 -2.7477 2.00000 201 -2.7440 2.00000 202 -2.6924 2.00000 203 -2.5294 2.00000 204 -2.5185 2.00000 205 -2.5114 2.00000 206 -2.4990 2.00000 207 -2.4786 2.00000 208 -2.4753 2.00000 209 -2.3880 2.00000 210 -2.3505 2.00000 211 -2.3256 2.00000 212 -2.3212 2.00000 213 -2.2753 2.00000 214 -2.2495 2.00000 215 -2.2422 2.00000 216 -2.2061 2.00000 217 -2.1427 2.00000 218 -2.1195 2.00000 219 -1.9805 2.00000 220 -1.9651 2.00000 221 -1.9490 2.00000 222 -1.9423 2.00000 223 -1.8375 2.00000 224 -1.8193 2.00000 225 -1.7846 2.00000 226 -1.7690 2.00000 227 -1.7105 2.00000 228 -1.6795 2.00000 229 -1.6551 2.00000 230 -1.6507 2.00000 231 -1.5708 2.00000 232 -1.5666 2.00000 233 -1.5636 2.00000 234 -1.5048 2.00000 235 -1.4740 2.00000 236 -1.4099 2.00000 237 -1.4048 2.00000 238 -1.3823 2.00000 239 -1.3566 2.00000 240 -1.3472 2.00000 241 -1.3449 2.00000 242 -1.3268 2.00000 243 -1.2827 2.00000 244 -1.2678 2.00000 245 -1.2530 2.00000 246 -1.2484 2.00000 247 -1.1963 2.00000 248 -1.1931 2.00000 249 -1.1766 2.00000 250 -1.1224 2.00000 251 -1.1006 2.00000 252 -1.1001 2.00000 253 -1.0817 2.00000 254 -1.0589 2.00000 255 -1.0447 2.00000 256 -0.9854 2.00000 257 -0.9666 2.00000 258 -0.9386 2.00000 259 -0.9320 2.00000 260 -0.9213 2.00000 261 -0.9092 2.00000 262 -0.8997 2.00000 263 -0.8858 2.00000 264 -0.8794 2.00000 265 -0.8068 2.00000 266 -0.8029 2.00000 267 -0.7812 2.00000 268 -0.7232 2.00000 269 -0.6944 2.00000 270 -0.6568 2.00000 271 -0.6515 2.00000 272 -0.6387 2.00000 273 -0.6292 2.00000 274 -0.6177 2.00000 275 -0.5664 2.00000 276 -0.5628 2.00000 277 -0.5123 2.00000 278 -0.3916 2.00000 279 -0.3747 2.00000 280 -0.3497 2.00000 281 5.0243 0.00000 282 5.1389 0.00000 283 6.0994 0.00000 284 6.1452 0.00000 285 6.5089 0.00000 286 6.5283 0.00000 287 6.5461 0.00000 288 6.7511 0.00000 289 6.9251 0.00000 290 7.0691 0.00000 291 7.0750 0.00000 292 7.1294 0.00000 293 7.2469 0.00000 294 7.2690 0.00000 295 7.3105 0.00000 296 7.3653 0.00000 297 7.3878 0.00000 298 7.5366 0.00000 299 7.5435 0.00000 300 7.6067 0.00000 301 7.6378 0.00000 302 7.6717 0.00000 303 7.7439 0.00000 304 7.7555 0.00000 305 7.8010 0.00000 306 7.8016 0.00000 307 7.8470 0.00000 308 7.8852 0.00000 309 7.9021 0.00000 310 7.9130 0.00000 311 7.9578 0.00000 312 7.9615 0.00000 313 8.0276 0.00000 314 8.0382 0.00000 315 8.0656 0.00000 316 8.0854 0.00000 317 8.1576 0.00000 318 8.1904 0.00000 319 8.2088 0.00000 320 8.2539 0.00000 321 8.2668 0.00000 322 8.2956 0.00000 323 8.3405 0.00000 324 8.3516 0.00000 325 8.3712 0.00000 326 8.4034 0.00000 327 8.4198 0.00000 328 8.4427 0.00000 329 8.5074 0.00000 330 8.5359 0.00000 331 8.5813 0.00000 332 8.5844 0.00000 333 8.6498 0.00000 334 8.7336 0.00000 335 8.7369 0.00000 336 8.8262 0.00000 337 8.8276 0.00000 338 8.8469 0.00000 339 8.8617 0.00000 340 8.9413 0.00000 341 8.9613 0.00000 342 8.9653 0.00000 343 8.9901 0.00000 344 9.0006 0.00000 345 9.0395 0.00000 346 9.0709 0.00000 347 9.1409 0.00000 348 9.1710 0.00000 349 9.2100 0.00000 350 9.2260 0.00000 351 9.2332 0.00000 352 9.2518 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1021 2.00000 2 -28.1021 2.00000 3 -27.6111 2.00000 4 -27.6110 2.00000 5 -27.5522 2.00000 6 -27.5521 2.00000 7 -27.5455 2.00000 8 -27.5454 2.00000 9 -23.5687 2.00000 10 -23.5618 2.00000 11 -23.4967 2.00000 12 -23.4898 2.00000 13 -23.0463 2.00000 14 -23.0391 2.00000 15 -22.9869 2.00000 16 -22.9849 2.00000 17 -19.9268 2.00000 18 -19.9001 2.00000 19 -19.8426 2.00000 20 -19.8320 2.00000 21 -19.8086 2.00000 22 -19.8052 2.00000 23 -19.7639 2.00000 24 -19.7377 2.00000 25 -19.6951 2.00000 26 -19.6792 2.00000 27 -19.6728 2.00000 28 -19.6398 2.00000 29 -19.6359 2.00000 30 -19.6351 2.00000 31 -19.5818 2.00000 32 -19.5728 2.00000 33 -19.5639 2.00000 34 -19.5610 2.00000 35 -19.5383 2.00000 36 -19.4972 2.00000 37 -19.3642 2.00000 38 -19.3517 2.00000 39 -19.3223 2.00000 40 -19.3069 2.00000 41 -19.3011 2.00000 42 -19.3006 2.00000 43 -19.2450 2.00000 44 -19.2450 2.00000 45 -19.2384 2.00000 46 -19.2362 2.00000 47 -19.1964 2.00000 48 -19.1846 2.00000 49 -19.1464 2.00000 50 -19.1453 2.00000 51 -18.9018 2.00000 52 -18.8602 2.00000 53 -18.8390 2.00000 54 -18.8243 2.00000 55 -18.8130 2.00000 56 -18.7952 2.00000 57 -18.7756 2.00000 58 -18.7731 2.00000 59 -18.7406 2.00000 60 -18.7296 2.00000 61 -18.6888 2.00000 62 -18.6732 2.00000 63 -13.4578 2.00000 64 -13.4555 2.00000 65 -13.1454 2.00000 66 -13.1418 2.00000 67 -12.8948 2.00000 68 -12.8926 2.00000 69 -12.7532 2.00000 70 -12.7496 2.00000 71 -11.6248 2.00000 72 -11.6233 2.00000 73 -11.6008 2.00000 74 -11.6002 2.00000 75 -11.5638 2.00000 76 -11.5635 2.00000 77 -11.1693 2.00000 78 -11.1626 2.00000 79 -11.1465 2.00000 80 -11.1395 2.00000 81 -11.1263 2.00000 82 -11.1258 2.00000 83 -11.1170 2.00000 84 -11.1088 2.00000 85 -11.0970 2.00000 86 -11.0911 2.00000 87 -11.0745 2.00000 88 -11.0705 2.00000 89 -11.0485 2.00000 90 -11.0457 2.00000 91 -11.0439 2.00000 92 -11.0420 2.00000 93 -11.0330 2.00000 94 -11.0316 2.00000 95 -9.5856 2.00000 96 -9.4088 2.00000 97 -9.3510 2.00000 98 -9.1872 2.00000 99 -8.9442 2.00000 100 -8.7805 2.00000 101 -8.7786 2.00000 102 -8.5606 2.00000 103 -8.0586 2.00000 104 -7.9799 2.00000 105 -7.8067 2.00000 106 -7.7962 2.00000 107 -7.7214 2.00000 108 -7.7050 2.00000 109 -7.6978 2.00000 110 -7.6713 2.00000 111 -7.6160 2.00000 112 -7.5464 2.00000 113 -7.5081 2.00000 114 -7.4954 2.00000 115 -7.4829 2.00000 116 -7.4745 2.00000 117 -7.4277 2.00000 118 -7.3944 2.00000 119 -7.3605 2.00000 120 -7.3451 2.00000 121 -7.2665 2.00000 122 -7.2317 2.00000 123 -7.1962 2.00000 124 -7.1330 2.00000 125 -7.0669 2.00000 126 -7.0059 2.00000 127 -6.9428 2.00000 128 -6.9100 2.00000 129 -6.8677 2.00000 130 -6.7357 2.00000 131 -6.6671 2.00000 132 -6.6596 2.00000 133 -6.6473 2.00000 134 -6.5864 2.00000 135 -6.5751 2.00000 136 -6.5455 2.00000 137 -6.4158 2.00000 138 -6.3709 2.00000 139 -6.2727 2.00000 140 -6.2510 2.00000 141 -6.2441 2.00000 142 -6.1184 2.00000 143 -6.1146 2.00000 144 -6.1010 2.00000 145 -5.9155 2.00000 146 -5.8727 2.00000 147 -5.6956 2.00000 148 -5.6846 2.00000 149 -5.4605 2.00000 150 -5.3629 2.00000 151 -5.2741 2.00000 152 -5.1908 2.00000 153 -5.0352 2.00000 154 -4.9549 2.00000 155 -4.8830 2.00000 156 -4.7982 2.00000 157 -4.7322 2.00000 158 -4.7242 2.00000 159 -4.7072 2.00000 160 -4.7071 2.00000 161 -4.6545 2.00000 162 -4.5718 2.00000 163 -4.5530 2.00000 164 -4.4387 2.00000 165 -4.3593 2.00000 166 -4.3508 2.00000 167 -4.1539 2.00000 168 -4.1158 2.00000 169 -3.9285 2.00000 170 -3.7892 2.00000 171 -3.7750 2.00000 172 -3.7730 2.00000 173 -3.7108 2.00000 174 -3.6842 2.00000 175 -3.5800 2.00000 176 -3.5660 2.00000 177 -3.4868 2.00000 178 -3.4804 2.00000 179 -3.4286 2.00000 180 -3.4142 2.00000 181 -3.3447 2.00000 182 -3.2962 2.00000 183 -3.2492 2.00000 184 -3.2425 2.00000 185 -3.2155 2.00000 186 -3.1816 2.00000 187 -3.1816 2.00000 188 -3.1564 2.00000 189 -3.1104 2.00000 190 -3.1041 2.00000 191 -3.0636 2.00000 192 -3.0573 2.00000 193 -2.9617 2.00000 194 -2.9248 2.00000 195 -2.8839 2.00000 196 -2.8466 2.00000 197 -2.8159 2.00000 198 -2.7818 2.00000 199 -2.7785 2.00000 200 -2.7699 2.00000 201 -2.7219 2.00000 202 -2.6931 2.00000 203 -2.5572 2.00000 204 -2.5249 2.00000 205 -2.5038 2.00000 206 -2.4869 2.00000 207 -2.4837 2.00000 208 -2.4479 2.00000 209 -2.3969 2.00000 210 -2.3605 2.00000 211 -2.3500 2.00000 212 -2.2936 2.00000 213 -2.2532 2.00000 214 -2.2521 2.00000 215 -2.2444 2.00000 216 -2.2156 2.00000 217 -2.1352 2.00000 218 -2.1347 2.00000 219 -1.9963 2.00000 220 -1.9760 2.00000 221 -1.9315 2.00000 222 -1.8654 2.00000 223 -1.8432 2.00000 224 -1.8315 2.00000 225 -1.8308 2.00000 226 -1.7914 2.00000 227 -1.7290 2.00000 228 -1.6783 2.00000 229 -1.6494 2.00000 230 -1.6261 2.00000 231 -1.5922 2.00000 232 -1.5676 2.00000 233 -1.5616 2.00000 234 -1.4890 2.00000 235 -1.4474 2.00000 236 -1.4385 2.00000 237 -1.3991 2.00000 238 -1.3967 2.00000 239 -1.3734 2.00000 240 -1.3455 2.00000 241 -1.3441 2.00000 242 -1.3241 2.00000 243 -1.3111 2.00000 244 -1.2642 2.00000 245 -1.2487 2.00000 246 -1.2280 2.00000 247 -1.2096 2.00000 248 -1.1977 2.00000 249 -1.1575 2.00000 250 -1.1422 2.00000 251 -1.0988 2.00000 252 -1.0698 2.00000 253 -1.0640 2.00000 254 -1.0445 2.00000 255 -1.0260 2.00000 256 -0.9909 2.00000 257 -0.9740 2.00000 258 -0.9619 2.00000 259 -0.9558 2.00000 260 -0.9250 2.00000 261 -0.9249 2.00000 262 -0.9021 2.00000 263 -0.8787 2.00000 264 -0.8557 2.00000 265 -0.8116 2.00000 266 -0.7916 2.00000 267 -0.7748 2.00000 268 -0.7261 2.00000 269 -0.6842 2.00000 270 -0.6834 2.00000 271 -0.6493 2.00000 272 -0.6354 2.00000 273 -0.6313 2.00000 274 -0.6141 2.00000 275 -0.5709 2.00000 276 -0.5585 2.00000 277 -0.5005 2.00000 278 -0.4379 2.00000 279 -0.3705 2.00000 280 -0.3197 2.00000 281 5.2315 0.00000 282 5.3575 0.00000 283 5.3935 0.00000 284 6.0239 0.00000 285 6.4721 0.00000 286 6.6226 0.00000 287 6.8206 0.00000 288 6.8259 0.00000 289 7.0051 0.00000 290 7.0955 0.00000 291 7.1219 0.00000 292 7.1444 0.00000 293 7.1808 0.00000 294 7.3551 0.00000 295 7.3554 0.00000 296 7.3667 0.00000 297 7.3864 0.00000 298 7.4501 0.00000 299 7.5809 0.00000 300 7.5871 0.00000 301 7.6406 0.00000 302 7.6789 0.00000 303 7.7010 0.00000 304 7.7186 0.00000 305 7.7758 0.00000 306 7.8057 0.00000 307 7.8405 0.00000 308 7.8538 0.00000 309 7.8942 0.00000 310 7.8950 0.00000 311 7.9444 0.00000 312 7.9571 0.00000 313 8.0295 0.00000 314 8.0321 0.00000 315 8.1124 0.00000 316 8.1163 0.00000 317 8.1709 0.00000 318 8.1858 0.00000 319 8.2088 0.00000 320 8.2149 0.00000 321 8.2337 0.00000 322 8.2633 0.00000 323 8.3794 0.00000 324 8.3932 0.00000 325 8.4078 0.00000 326 8.4308 0.00000 327 8.4675 0.00000 328 8.4926 0.00000 329 8.5099 0.00000 330 8.5335 0.00000 331 8.5649 0.00000 332 8.6273 0.00000 333 8.6983 0.00000 334 8.7405 0.00000 335 8.7474 0.00000 336 8.7612 0.00000 337 8.7815 0.00000 338 8.8125 0.00000 339 8.8192 0.00000 340 8.8324 0.00000 341 8.8466 0.00000 342 8.9175 0.00000 343 8.9458 0.00000 344 9.0212 0.00000 345 9.0504 0.00000 346 9.0537 0.00000 347 9.0625 0.00000 348 9.1119 0.00000 349 9.1434 0.00000 350 9.1994 0.00000 351 9.3002 0.00000 352 9.3008 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1021 2.00000 2 -28.1021 2.00000 3 -27.6111 2.00000 4 -27.6110 2.00000 5 -27.5522 2.00000 6 -27.5521 2.00000 7 -27.5455 2.00000 8 -27.5454 2.00000 9 -23.5701 2.00000 10 -23.5601 2.00000 11 -23.4949 2.00000 12 -23.4913 2.00000 13 -23.0453 2.00000 14 -23.0404 2.00000 15 -22.9881 2.00000 16 -22.9837 2.00000 17 -19.9297 2.00000 18 -19.9077 2.00000 19 -19.8424 2.00000 20 -19.8360 2.00000 21 -19.8061 2.00000 22 -19.8026 2.00000 23 -19.7716 2.00000 24 -19.7132 2.00000 25 -19.6964 2.00000 26 -19.6863 2.00000 27 -19.6624 2.00000 28 -19.6487 2.00000 29 -19.6359 2.00000 30 -19.6289 2.00000 31 -19.5802 2.00000 32 -19.5751 2.00000 33 -19.5648 2.00000 34 -19.5575 2.00000 35 -19.5521 2.00000 36 -19.4851 2.00000 37 -19.3661 2.00000 38 -19.3490 2.00000 39 -19.3174 2.00000 40 -19.3103 2.00000 41 -19.3007 2.00000 42 -19.3005 2.00000 43 -19.2514 2.00000 44 -19.2426 2.00000 45 -19.2374 2.00000 46 -19.2179 2.00000 47 -19.1914 2.00000 48 -19.1902 2.00000 49 -19.1616 2.00000 50 -19.1446 2.00000 51 -18.9022 2.00000 52 -18.8597 2.00000 53 -18.8406 2.00000 54 -18.8253 2.00000 55 -18.8139 2.00000 56 -18.7965 2.00000 57 -18.7772 2.00000 58 -18.7750 2.00000 59 -18.7399 2.00000 60 -18.7288 2.00000 61 -18.6878 2.00000 62 -18.6732 2.00000 63 -13.4627 2.00000 64 -13.4626 2.00000 65 -13.1356 2.00000 66 -13.1321 2.00000 67 -12.8969 2.00000 68 -12.8934 2.00000 69 -12.7534 2.00000 70 -12.7490 2.00000 71 -11.6246 2.00000 72 -11.6243 2.00000 73 -11.6017 2.00000 74 -11.5999 2.00000 75 -11.5650 2.00000 76 -11.5644 2.00000 77 -11.1706 2.00000 78 -11.1633 2.00000 79 -11.1467 2.00000 80 -11.1405 2.00000 81 -11.1263 2.00000 82 -11.1249 2.00000 83 -11.1180 2.00000 84 -11.1086 2.00000 85 -11.0963 2.00000 86 -11.0915 2.00000 87 -11.0744 2.00000 88 -11.0712 2.00000 89 -11.0468 2.00000 90 -11.0461 2.00000 91 -11.0448 2.00000 92 -11.0425 2.00000 93 -11.0333 2.00000 94 -11.0318 2.00000 95 -9.5663 2.00000 96 -9.3728 2.00000 97 -9.3279 2.00000 98 -9.1484 2.00000 99 -8.9995 2.00000 100 -8.8001 2.00000 101 -8.7923 2.00000 102 -8.6484 2.00000 103 -8.0320 2.00000 104 -7.9879 2.00000 105 -7.8268 2.00000 106 -7.7545 2.00000 107 -7.7464 2.00000 108 -7.7403 2.00000 109 -7.6971 2.00000 110 -7.6910 2.00000 111 -7.5777 2.00000 112 -7.5583 2.00000 113 -7.5308 2.00000 114 -7.5273 2.00000 115 -7.4773 2.00000 116 -7.4438 2.00000 117 -7.4402 2.00000 118 -7.3909 2.00000 119 -7.3488 2.00000 120 -7.3069 2.00000 121 -7.2973 2.00000 122 -7.2577 2.00000 123 -7.1366 2.00000 124 -7.1284 2.00000 125 -7.0508 2.00000 126 -6.9671 2.00000 127 -6.9560 2.00000 128 -6.9475 2.00000 129 -6.7776 2.00000 130 -6.7497 2.00000 131 -6.6799 2.00000 132 -6.6528 2.00000 133 -6.6440 2.00000 134 -6.6025 2.00000 135 -6.5922 2.00000 136 -6.5056 2.00000 137 -6.4500 2.00000 138 -6.3304 2.00000 139 -6.2723 2.00000 140 -6.2582 2.00000 141 -6.2357 2.00000 142 -6.1629 2.00000 143 -6.1429 2.00000 144 -6.0739 2.00000 145 -5.9038 2.00000 146 -5.8861 2.00000 147 -5.7209 2.00000 148 -5.6640 2.00000 149 -5.4386 2.00000 150 -5.3754 2.00000 151 -5.1927 2.00000 152 -5.1882 2.00000 153 -5.0539 2.00000 154 -4.9702 2.00000 155 -4.9407 2.00000 156 -4.8042 2.00000 157 -4.7853 2.00000 158 -4.7780 2.00000 159 -4.6802 2.00000 160 -4.6645 2.00000 161 -4.6179 2.00000 162 -4.5936 2.00000 163 -4.5278 2.00000 164 -4.4367 2.00000 165 -4.3242 2.00000 166 -4.2831 2.00000 167 -4.2255 2.00000 168 -4.1942 2.00000 169 -3.8814 2.00000 170 -3.8665 2.00000 171 -3.8116 2.00000 172 -3.7662 2.00000 173 -3.6748 2.00000 174 -3.6679 2.00000 175 -3.5988 2.00000 176 -3.5462 2.00000 177 -3.4108 2.00000 178 -3.3717 2.00000 179 -3.3359 2.00000 180 -3.3211 2.00000 181 -3.2840 2.00000 182 -3.2724 2.00000 183 -3.2547 2.00000 184 -3.2291 2.00000 185 -3.2100 2.00000 186 -3.1912 2.00000 187 -3.1718 2.00000 188 -3.1688 2.00000 189 -3.1535 2.00000 190 -3.1402 2.00000 191 -3.0620 2.00000 192 -3.0572 2.00000 193 -3.0203 2.00000 194 -3.0149 2.00000 195 -2.8892 2.00000 196 -2.8560 2.00000 197 -2.8520 2.00000 198 -2.8363 2.00000 199 -2.8193 2.00000 200 -2.7625 2.00000 201 -2.7225 2.00000 202 -2.6841 2.00000 203 -2.5743 2.00000 204 -2.5701 2.00000 205 -2.5688 2.00000 206 -2.5562 2.00000 207 -2.4852 2.00000 208 -2.4851 2.00000 209 -2.3679 2.00000 210 -2.3402 2.00000 211 -2.2838 2.00000 212 -2.2799 2.00000 213 -2.2760 2.00000 214 -2.2467 2.00000 215 -2.2262 2.00000 216 -2.2194 2.00000 217 -2.1755 2.00000 218 -2.0881 2.00000 219 -1.9865 2.00000 220 -1.9499 2.00000 221 -1.8685 2.00000 222 -1.8640 2.00000 223 -1.8196 2.00000 224 -1.7993 2.00000 225 -1.7974 2.00000 226 -1.7547 2.00000 227 -1.7507 2.00000 228 -1.6878 2.00000 229 -1.6340 2.00000 230 -1.6151 2.00000 231 -1.5797 2.00000 232 -1.5644 2.00000 233 -1.5567 2.00000 234 -1.5253 2.00000 235 -1.4672 2.00000 236 -1.4649 2.00000 237 -1.4266 2.00000 238 -1.3764 2.00000 239 -1.3652 2.00000 240 -1.3305 2.00000 241 -1.3241 2.00000 242 -1.3090 2.00000 243 -1.2768 2.00000 244 -1.2726 2.00000 245 -1.2698 2.00000 246 -1.2324 2.00000 247 -1.2291 2.00000 248 -1.2009 2.00000 249 -1.1505 2.00000 250 -1.1247 2.00000 251 -1.0994 2.00000 252 -1.0718 2.00000 253 -1.0616 2.00000 254 -1.0583 2.00000 255 -1.0429 2.00000 256 -1.0110 2.00000 257 -0.9905 2.00000 258 -0.9816 2.00000 259 -0.9755 2.00000 260 -0.9696 2.00000 261 -0.8954 2.00000 262 -0.8903 2.00000 263 -0.8899 2.00000 264 -0.8856 2.00000 265 -0.8287 2.00000 266 -0.8243 2.00000 267 -0.7786 2.00000 268 -0.7325 2.00000 269 -0.7231 2.00000 270 -0.6627 2.00000 271 -0.6602 2.00000 272 -0.6398 2.00000 273 -0.6201 2.00000 274 -0.6077 2.00000 275 -0.5752 2.00000 276 -0.5493 2.00000 277 -0.4686 2.00000 278 -0.4592 2.00000 279 -0.3658 2.00000 280 -0.3227 2.00000 281 5.1909 0.00000 282 5.4537 0.00000 283 6.1960 0.00000 284 6.2259 0.00000 285 6.3106 0.00000 286 6.3364 0.00000 287 6.6769 0.00000 288 6.6953 0.00000 289 6.8118 0.00000 290 6.8232 0.00000 291 7.0302 0.00000 292 7.0846 0.00000 293 7.1638 0.00000 294 7.1911 0.00000 295 7.1928 0.00000 296 7.2828 0.00000 297 7.2908 0.00000 298 7.3917 0.00000 299 7.5242 0.00000 300 7.5993 0.00000 301 7.6302 0.00000 302 7.6506 0.00000 303 7.6813 0.00000 304 7.7356 0.00000 305 7.7768 0.00000 306 7.8745 0.00000 307 7.8988 0.00000 308 7.9217 0.00000 309 7.9343 0.00000 310 7.9826 0.00000 311 8.0020 0.00000 312 8.0601 0.00000 313 8.0615 0.00000 314 8.0861 0.00000 315 8.1065 0.00000 316 8.1094 0.00000 317 8.1856 0.00000 318 8.1870 0.00000 319 8.2405 0.00000 320 8.2535 0.00000 321 8.2670 0.00000 322 8.2941 0.00000 323 8.3201 0.00000 324 8.3630 0.00000 325 8.4643 0.00000 326 8.4757 0.00000 327 8.5408 0.00000 328 8.5580 0.00000 329 8.5729 0.00000 330 8.6038 0.00000 331 8.6338 0.00000 332 8.6832 0.00000 333 8.7097 0.00000 334 8.7338 0.00000 335 8.7455 0.00000 336 8.7463 0.00000 337 8.8391 0.00000 338 8.8859 0.00000 339 8.9180 0.00000 340 8.9519 0.00000 341 8.9835 0.00000 342 8.9952 0.00000 343 9.0079 0.00000 344 9.0224 0.00000 345 9.0327 0.00000 346 9.1219 0.00000 347 9.1383 0.00000 348 9.1608 0.00000 349 9.1704 0.00000 350 9.2014 0.00000 351 9.2182 0.00000 352 9.2658 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1021 2.00000 2 -28.1021 2.00000 3 -27.6111 2.00000 4 -27.6110 2.00000 5 -27.5521 2.00000 6 -27.5521 2.00000 7 -27.5455 2.00000 8 -27.5455 2.00000 9 -23.5693 2.00000 10 -23.5609 2.00000 11 -23.4958 2.00000 12 -23.4905 2.00000 13 -23.0459 2.00000 14 -23.0398 2.00000 15 -22.9876 2.00000 16 -22.9843 2.00000 17 -19.9253 2.00000 18 -19.9132 2.00000 19 -19.8400 2.00000 20 -19.8356 2.00000 21 -19.8068 2.00000 22 -19.8064 2.00000 23 -19.7659 2.00000 24 -19.7263 2.00000 25 -19.6921 2.00000 26 -19.6795 2.00000 27 -19.6606 2.00000 28 -19.6496 2.00000 29 -19.6344 2.00000 30 -19.6328 2.00000 31 -19.5872 2.00000 32 -19.5716 2.00000 33 -19.5621 2.00000 34 -19.5609 2.00000 35 -19.5502 2.00000 36 -19.4849 2.00000 37 -19.3646 2.00000 38 -19.3501 2.00000 39 -19.3188 2.00000 40 -19.3063 2.00000 41 -19.3042 2.00000 42 -19.2992 2.00000 43 -19.2469 2.00000 44 -19.2438 2.00000 45 -19.2412 2.00000 46 -19.2220 2.00000 47 -19.1926 2.00000 48 -19.1850 2.00000 49 -19.1581 2.00000 50 -19.1485 2.00000 51 -18.9028 2.00000 52 -18.8597 2.00000 53 -18.8407 2.00000 54 -18.8258 2.00000 55 -18.8141 2.00000 56 -18.7958 2.00000 57 -18.7766 2.00000 58 -18.7751 2.00000 59 -18.7401 2.00000 60 -18.7291 2.00000 61 -18.6881 2.00000 62 -18.6732 2.00000 63 -13.4633 2.00000 64 -13.4620 2.00000 65 -13.1356 2.00000 66 -13.1319 2.00000 67 -12.8954 2.00000 68 -12.8949 2.00000 69 -12.7512 2.00000 70 -12.7510 2.00000 71 -11.6249 2.00000 72 -11.6244 2.00000 73 -11.6012 2.00000 74 -11.6004 2.00000 75 -11.5648 2.00000 76 -11.5646 2.00000 77 -11.1676 2.00000 78 -11.1674 2.00000 79 -11.1444 2.00000 80 -11.1440 2.00000 81 -11.1221 2.00000 82 -11.1213 2.00000 83 -11.1180 2.00000 84 -11.1168 2.00000 85 -11.0926 2.00000 86 -11.0924 2.00000 87 -11.0732 2.00000 88 -11.0729 2.00000 89 -11.0460 2.00000 90 -11.0458 2.00000 91 -11.0445 2.00000 92 -11.0444 2.00000 93 -11.0325 2.00000 94 -11.0323 2.00000 95 -9.5657 2.00000 96 -9.3733 2.00000 97 -9.3285 2.00000 98 -9.1493 2.00000 99 -8.9902 2.00000 100 -8.8103 2.00000 101 -8.7934 2.00000 102 -8.6451 2.00000 103 -8.0145 2.00000 104 -8.0008 2.00000 105 -7.8225 2.00000 106 -7.7718 2.00000 107 -7.7517 2.00000 108 -7.7176 2.00000 109 -7.6860 2.00000 110 -7.6498 2.00000 111 -7.6403 2.00000 112 -7.5854 2.00000 113 -7.5353 2.00000 114 -7.5258 2.00000 115 -7.4719 2.00000 116 -7.4302 2.00000 117 -7.4273 2.00000 118 -7.3933 2.00000 119 -7.3460 2.00000 120 -7.3287 2.00000 121 -7.2806 2.00000 122 -7.2466 2.00000 123 -7.1421 2.00000 124 -7.1213 2.00000 125 -7.0750 2.00000 126 -6.9482 2.00000 127 -6.9411 2.00000 128 -6.9300 2.00000 129 -6.8216 2.00000 130 -6.7518 2.00000 131 -6.7056 2.00000 132 -6.6659 2.00000 133 -6.6369 2.00000 134 -6.5838 2.00000 135 -6.5780 2.00000 136 -6.5148 2.00000 137 -6.4301 2.00000 138 -6.3029 2.00000 139 -6.2974 2.00000 140 -6.2536 2.00000 141 -6.2411 2.00000 142 -6.1590 2.00000 143 -6.1548 2.00000 144 -6.0736 2.00000 145 -5.9040 2.00000 146 -5.8864 2.00000 147 -5.7013 2.00000 148 -5.6848 2.00000 149 -5.4093 2.00000 150 -5.3853 2.00000 151 -5.2197 2.00000 152 -5.1915 2.00000 153 -5.0278 2.00000 154 -5.0174 2.00000 155 -4.8707 2.00000 156 -4.8325 2.00000 157 -4.7743 2.00000 158 -4.7291 2.00000 159 -4.7289 2.00000 160 -4.6812 2.00000 161 -4.6148 2.00000 162 -4.5896 2.00000 163 -4.4970 2.00000 164 -4.4828 2.00000 165 -4.3235 2.00000 166 -4.2888 2.00000 167 -4.2340 2.00000 168 -4.1876 2.00000 169 -3.8909 2.00000 170 -3.8633 2.00000 171 -3.8152 2.00000 172 -3.7575 2.00000 173 -3.6725 2.00000 174 -3.6670 2.00000 175 -3.5907 2.00000 176 -3.5376 2.00000 177 -3.3995 2.00000 178 -3.3974 2.00000 179 -3.3308 2.00000 180 -3.3283 2.00000 181 -3.3029 2.00000 182 -3.2753 2.00000 183 -3.2555 2.00000 184 -3.2303 2.00000 185 -3.2265 2.00000 186 -3.1802 2.00000 187 -3.1690 2.00000 188 -3.1484 2.00000 189 -3.1249 2.00000 190 -3.1247 2.00000 191 -3.0829 2.00000 192 -3.0369 2.00000 193 -3.0282 2.00000 194 -3.0156 2.00000 195 -2.8895 2.00000 196 -2.8479 2.00000 197 -2.8279 2.00000 198 -2.8270 2.00000 199 -2.7972 2.00000 200 -2.7863 2.00000 201 -2.7290 2.00000 202 -2.7239 2.00000 203 -2.5807 2.00000 204 -2.5769 2.00000 205 -2.5649 2.00000 206 -2.5585 2.00000 207 -2.4853 2.00000 208 -2.4819 2.00000 209 -2.3412 2.00000 210 -2.3127 2.00000 211 -2.3039 2.00000 212 -2.2986 2.00000 213 -2.2656 2.00000 214 -2.2383 2.00000 215 -2.2354 2.00000 216 -2.2339 2.00000 217 -2.1712 2.00000 218 -2.1057 2.00000 219 -1.9946 2.00000 220 -1.9497 2.00000 221 -1.8715 2.00000 222 -1.8499 2.00000 223 -1.8368 2.00000 224 -1.8105 2.00000 225 -1.7892 2.00000 226 -1.7529 2.00000 227 -1.7413 2.00000 228 -1.7068 2.00000 229 -1.6343 2.00000 230 -1.6268 2.00000 231 -1.5774 2.00000 232 -1.5644 2.00000 233 -1.5275 2.00000 234 -1.5145 2.00000 235 -1.4750 2.00000 236 -1.4555 2.00000 237 -1.4260 2.00000 238 -1.3767 2.00000 239 -1.3566 2.00000 240 -1.3498 2.00000 241 -1.3381 2.00000 242 -1.2950 2.00000 243 -1.2727 2.00000 244 -1.2697 2.00000 245 -1.2680 2.00000 246 -1.2403 2.00000 247 -1.2174 2.00000 248 -1.1907 2.00000 249 -1.1867 2.00000 250 -1.1111 2.00000 251 -1.1047 2.00000 252 -1.0960 2.00000 253 -1.0511 2.00000 254 -1.0450 2.00000 255 -1.0419 2.00000 256 -1.0232 2.00000 257 -1.0060 2.00000 258 -0.9628 2.00000 259 -0.9620 2.00000 260 -0.9440 2.00000 261 -0.9154 2.00000 262 -0.9061 2.00000 263 -0.8912 2.00000 264 -0.8876 2.00000 265 -0.8067 2.00000 266 -0.8058 2.00000 267 -0.7795 2.00000 268 -0.7276 2.00000 269 -0.7181 2.00000 270 -0.6628 2.00000 271 -0.6611 2.00000 272 -0.6406 2.00000 273 -0.6320 2.00000 274 -0.6197 2.00000 275 -0.5678 2.00000 276 -0.5622 2.00000 277 -0.5170 2.00000 278 -0.3895 2.00000 279 -0.3708 2.00000 280 -0.3484 2.00000 281 5.3822 0.00000 282 5.6505 0.00000 283 5.7528 0.00000 284 5.8872 0.00000 285 6.4154 0.00000 286 6.4492 0.00000 287 6.5886 0.00000 288 6.6389 0.00000 289 6.8549 0.00000 290 6.9136 0.00000 291 7.0500 0.00000 292 7.1266 0.00000 293 7.1883 0.00000 294 7.2106 0.00000 295 7.2462 0.00000 296 7.3677 0.00000 297 7.4091 0.00000 298 7.4706 0.00000 299 7.4971 0.00000 300 7.5745 0.00000 301 7.5974 0.00000 302 7.6572 0.00000 303 7.7076 0.00000 304 7.7650 0.00000 305 7.8365 0.00000 306 7.8521 0.00000 307 7.8682 0.00000 308 7.8791 0.00000 309 7.9333 0.00000 310 7.9429 0.00000 311 7.9660 0.00000 312 7.9674 0.00000 313 8.0595 0.00000 314 8.0713 0.00000 315 8.1019 0.00000 316 8.1077 0.00000 317 8.1342 0.00000 318 8.1461 0.00000 319 8.2492 0.00000 320 8.2733 0.00000 321 8.3346 0.00000 322 8.3492 0.00000 323 8.3761 0.00000 324 8.3791 0.00000 325 8.3990 0.00000 326 8.4663 0.00000 327 8.5045 0.00000 328 8.5258 0.00000 329 8.5814 0.00000 330 8.5869 0.00000 331 8.6116 0.00000 332 8.6274 0.00000 333 8.6786 0.00000 334 8.7228 0.00000 335 8.7265 0.00000 336 8.7600 0.00000 337 8.8315 0.00000 338 8.8461 0.00000 339 8.9234 0.00000 340 8.9422 0.00000 341 8.9595 0.00000 342 9.0072 0.00000 343 9.0184 0.00000 344 9.0297 0.00000 345 9.0811 0.00000 346 9.1044 0.00000 347 9.1238 0.00000 348 9.1311 0.00000 349 9.2196 0.00000 350 9.2247 0.00000 351 9.2392 0.00000 352 9.2868 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1021 2.00000 2 -28.1021 2.00000 3 -27.6111 2.00000 4 -27.6110 2.00000 5 -27.5522 2.00000 6 -27.5521 2.00000 7 -27.5455 2.00000 8 -27.5454 2.00000 9 -23.5686 2.00000 10 -23.5617 2.00000 11 -23.4967 2.00000 12 -23.4897 2.00000 13 -23.0465 2.00000 14 -23.0392 2.00000 15 -22.9870 2.00000 16 -22.9850 2.00000 17 -19.9312 2.00000 18 -19.9050 2.00000 19 -19.8398 2.00000 20 -19.8355 2.00000 21 -19.8123 2.00000 22 -19.8034 2.00000 23 -19.7606 2.00000 24 -19.7361 2.00000 25 -19.6910 2.00000 26 -19.6698 2.00000 27 -19.6609 2.00000 28 -19.6568 2.00000 29 -19.6345 2.00000 30 -19.6339 2.00000 31 -19.5854 2.00000 32 -19.5683 2.00000 33 -19.5628 2.00000 34 -19.5622 2.00000 35 -19.5522 2.00000 36 -19.4847 2.00000 37 -19.3619 2.00000 38 -19.3511 2.00000 39 -19.3217 2.00000 40 -19.3068 2.00000 41 -19.3010 2.00000 42 -19.2995 2.00000 43 -19.2469 2.00000 44 -19.2428 2.00000 45 -19.2389 2.00000 46 -19.2294 2.00000 47 -19.1939 2.00000 48 -19.1781 2.00000 49 -19.1561 2.00000 50 -19.1525 2.00000 51 -18.9022 2.00000 52 -18.8607 2.00000 53 -18.8407 2.00000 54 -18.8263 2.00000 55 -18.8143 2.00000 56 -18.7951 2.00000 57 -18.7760 2.00000 58 -18.7751 2.00000 59 -18.7401 2.00000 60 -18.7292 2.00000 61 -18.6885 2.00000 62 -18.6730 2.00000 63 -13.4640 2.00000 64 -13.4613 2.00000 65 -13.1356 2.00000 66 -13.1317 2.00000 67 -12.8964 2.00000 68 -12.8938 2.00000 69 -12.7534 2.00000 70 -12.7488 2.00000 71 -11.6252 2.00000 72 -11.6244 2.00000 73 -11.6025 2.00000 74 -11.5990 2.00000 75 -11.5649 2.00000 76 -11.5645 2.00000 77 -11.1704 2.00000 78 -11.1635 2.00000 79 -11.1471 2.00000 80 -11.1401 2.00000 81 -11.1258 2.00000 82 -11.1257 2.00000 83 -11.1173 2.00000 84 -11.1101 2.00000 85 -11.0972 2.00000 86 -11.0911 2.00000 87 -11.0746 2.00000 88 -11.0707 2.00000 89 -11.0472 2.00000 90 -11.0470 2.00000 91 -11.0444 2.00000 92 -11.0421 2.00000 93 -11.0332 2.00000 94 -11.0315 2.00000 95 -9.5618 2.00000 96 -9.3777 2.00000 97 -9.3283 2.00000 98 -9.1507 2.00000 99 -8.9835 2.00000 100 -8.8120 2.00000 101 -8.8021 2.00000 102 -8.6403 2.00000 103 -8.0269 2.00000 104 -7.9679 2.00000 105 -7.8233 2.00000 106 -7.8033 2.00000 107 -7.7492 2.00000 108 -7.7095 2.00000 109 -7.6848 2.00000 110 -7.6803 2.00000 111 -7.6044 2.00000 112 -7.5654 2.00000 113 -7.5522 2.00000 114 -7.5014 2.00000 115 -7.4725 2.00000 116 -7.4509 2.00000 117 -7.4285 2.00000 118 -7.4106 2.00000 119 -7.3560 2.00000 120 -7.3241 2.00000 121 -7.2907 2.00000 122 -7.2139 2.00000 123 -7.1644 2.00000 124 -7.1287 2.00000 125 -7.0451 2.00000 126 -6.9450 2.00000 127 -6.9393 2.00000 128 -6.9283 2.00000 129 -6.8385 2.00000 130 -6.7583 2.00000 131 -6.7006 2.00000 132 -6.6700 2.00000 133 -6.6567 2.00000 134 -6.5935 2.00000 135 -6.5560 2.00000 136 -6.5080 2.00000 137 -6.4202 2.00000 138 -6.3060 2.00000 139 -6.2896 2.00000 140 -6.2554 2.00000 141 -6.2401 2.00000 142 -6.1846 2.00000 143 -6.1352 2.00000 144 -6.0722 2.00000 145 -5.9213 2.00000 146 -5.8628 2.00000 147 -5.7123 2.00000 148 -5.6886 2.00000 149 -5.4232 2.00000 150 -5.3340 2.00000 151 -5.2518 2.00000 152 -5.1871 2.00000 153 -5.0559 2.00000 154 -5.0036 2.00000 155 -4.9060 2.00000 156 -4.7888 2.00000 157 -4.7480 2.00000 158 -4.7304 2.00000 159 -4.7159 2.00000 160 -4.6958 2.00000 161 -4.6201 2.00000 162 -4.5850 2.00000 163 -4.5472 2.00000 164 -4.4623 2.00000 165 -4.3159 2.00000 166 -4.2980 2.00000 167 -4.2353 2.00000 168 -4.1900 2.00000 169 -3.8939 2.00000 170 -3.8580 2.00000 171 -3.8223 2.00000 172 -3.7535 2.00000 173 -3.6810 2.00000 174 -3.6698 2.00000 175 -3.5441 2.00000 176 -3.5327 2.00000 177 -3.4232 2.00000 178 -3.3986 2.00000 179 -3.3327 2.00000 180 -3.3080 2.00000 181 -3.3004 2.00000 182 -3.2888 2.00000 183 -3.2716 2.00000 184 -3.2306 2.00000 185 -3.2127 2.00000 186 -3.1798 2.00000 187 -3.1509 2.00000 188 -3.1362 2.00000 189 -3.1241 2.00000 190 -3.1197 2.00000 191 -3.0796 2.00000 192 -3.0675 2.00000 193 -3.0556 2.00000 194 -3.0116 2.00000 195 -2.8888 2.00000 196 -2.8801 2.00000 197 -2.8322 2.00000 198 -2.7857 2.00000 199 -2.7817 2.00000 200 -2.7705 2.00000 201 -2.7309 2.00000 202 -2.7249 2.00000 203 -2.5934 2.00000 204 -2.5796 2.00000 205 -2.5635 2.00000 206 -2.5536 2.00000 207 -2.4741 2.00000 208 -2.4738 2.00000 209 -2.3863 2.00000 210 -2.3057 2.00000 211 -2.3050 2.00000 212 -2.2751 2.00000 213 -2.2630 2.00000 214 -2.2540 2.00000 215 -2.2462 2.00000 216 -2.2142 2.00000 217 -2.1543 2.00000 218 -2.1218 2.00000 219 -2.0029 2.00000 220 -1.9481 2.00000 221 -1.8752 2.00000 222 -1.8485 2.00000 223 -1.8428 2.00000 224 -1.8316 2.00000 225 -1.7830 2.00000 226 -1.7518 2.00000 227 -1.7338 2.00000 228 -1.7256 2.00000 229 -1.6304 2.00000 230 -1.6037 2.00000 231 -1.5781 2.00000 232 -1.5773 2.00000 233 -1.5345 2.00000 234 -1.4941 2.00000 235 -1.4607 2.00000 236 -1.4334 2.00000 237 -1.4313 2.00000 238 -1.3892 2.00000 239 -1.3869 2.00000 240 -1.3396 2.00000 241 -1.3290 2.00000 242 -1.3229 2.00000 243 -1.3208 2.00000 244 -1.2919 2.00000 245 -1.2473 2.00000 246 -1.2415 2.00000 247 -1.2211 2.00000 248 -1.1680 2.00000 249 -1.1611 2.00000 250 -1.1282 2.00000 251 -1.0884 2.00000 252 -1.0687 2.00000 253 -1.0652 2.00000 254 -1.0536 2.00000 255 -1.0197 2.00000 256 -0.9922 2.00000 257 -0.9893 2.00000 258 -0.9750 2.00000 259 -0.9599 2.00000 260 -0.9436 2.00000 261 -0.9421 2.00000 262 -0.9180 2.00000 263 -0.9021 2.00000 264 -0.8883 2.00000 265 -0.8125 2.00000 266 -0.7872 2.00000 267 -0.7766 2.00000 268 -0.7252 2.00000 269 -0.7039 2.00000 270 -0.6825 2.00000 271 -0.6583 2.00000 272 -0.6426 2.00000 273 -0.6368 2.00000 274 -0.6185 2.00000 275 -0.5759 2.00000 276 -0.5546 2.00000 277 -0.5100 2.00000 278 -0.4374 2.00000 279 -0.3602 2.00000 280 -0.3210 2.00000 281 5.4850 0.00000 282 5.6829 0.00000 283 5.8919 0.00000 284 5.8988 0.00000 285 6.1246 0.00000 286 6.1947 0.00000 287 6.3912 0.00000 288 6.7766 0.00000 289 6.9373 0.00000 290 6.9617 0.00000 291 7.1557 0.00000 292 7.1879 0.00000 293 7.2016 0.00000 294 7.2049 0.00000 295 7.3253 0.00000 296 7.3486 0.00000 297 7.4112 0.00000 298 7.4472 0.00000 299 7.5744 0.00000 300 7.5939 0.00000 301 7.6462 0.00000 302 7.6686 0.00000 303 7.7132 0.00000 304 7.7449 0.00000 305 7.7822 0.00000 306 7.8197 0.00000 307 7.8763 0.00000 308 7.8783 0.00000 309 7.9013 0.00000 310 7.9391 0.00000 311 7.9745 0.00000 312 8.0205 0.00000 313 8.0276 0.00000 314 8.0870 0.00000 315 8.1106 0.00000 316 8.1258 0.00000 317 8.1313 0.00000 318 8.1759 0.00000 319 8.1991 0.00000 320 8.2658 0.00000 321 8.2796 0.00000 322 8.3061 0.00000 323 8.3107 0.00000 324 8.3967 0.00000 325 8.4069 0.00000 326 8.4279 0.00000 327 8.5037 0.00000 328 8.5241 0.00000 329 8.5591 0.00000 330 8.6633 0.00000 331 8.6711 0.00000 332 8.6773 0.00000 333 8.7083 0.00000 334 8.7341 0.00000 335 8.7413 0.00000 336 8.8118 0.00000 337 8.8282 0.00000 338 8.8494 0.00000 339 8.8760 0.00000 340 8.9431 0.00000 341 8.9464 0.00000 342 8.9769 0.00000 343 8.9824 0.00000 344 9.0446 0.00000 345 9.0592 0.00000 346 9.0937 0.00000 347 9.1288 0.00000 348 9.1824 0.00000 349 9.2294 0.00000 350 9.2303 0.00000 351 9.2533 0.00000 352 9.2534 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.125 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.125 -2.143 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.756 0.000 -0.000 -16.510 0.000 -0.000 -0.001 -0.002 0.000 -16.758 0.001 0.000 -16.511 0.001 -0.002 -0.002 -0.000 0.001 -16.759 -0.000 0.001 -16.512 -0.000 -0.000 -16.510 0.000 -0.000 -16.259 0.000 -0.000 -0.001 -0.001 0.000 -16.511 0.001 0.000 -16.260 0.001 -0.001 -0.002 -0.000 0.001 -16.512 -0.000 0.001 -16.262 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.031 0.000 0.020 0.031 0.000 0.000 -0.000 -0.001 0.001 -0.006 0.217 0.000 0.095 0.036 0.000 -0.082 -0.019 0.000 0.000 0.003 0.000 -0.002 0.000 0.000 3.337 0.000 0.000 -1.311 0.000 0.000 0.032 0.015 0.000 0.000 0.000 -0.020 0.095 0.000 3.323 0.030 0.000 -1.312 -0.019 0.000 0.000 0.036 -0.015 -0.011 -0.031 0.036 0.000 0.030 3.172 0.000 -0.019 -1.174 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 -1.311 0.000 0.000 1.296 0.000 0.000 -0.025 -0.013 0.000 0.000 0.000 0.020 -0.082 0.000 -1.312 -0.019 0.000 1.311 0.008 0.000 0.000 -0.029 0.016 0.010 0.031 -0.019 0.000 -0.019 -1.174 0.000 0.008 1.187 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.032 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 -0.000 0.003 0.000 0.036 -0.024 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.015 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.011 0.000 0.000 0.010 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2986080 Edisp (eV): -12.58790 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.59695 1156.59695 1156.59695 Ewald -5225.58444 -8180.29091 -7475.42502 0.00000 0.00000 425.37542 Hartree 5993.65318 3903.90295 4288.12538 -0.00001 -0.00002 289.33708 E(xc) -2509.85840 -2513.73632 -2512.04267 0.00014 0.00002 1.20255 Local -9053.02112 -4186.93225 -5136.75442 0.00178 0.00003 -688.64154 n-local -688.31615 -695.96910 -691.36755 -0.01473 0.00054 -0.98678 augment 157.50859 168.56220 158.31672 -0.00170 0.00012 -1.08251 Kinetic 10182.99162 10362.24150 10226.31403 0.06213 -0.00040 -25.64592 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87248 -14.46480 -13.71923 -0.00000 0.00000 0.39128 ------------------------------------------------------------------------------------- Total 0.09775 -0.08979 0.04420 0.00000 0.00000 -0.05041 in kB 0.10490 -0.09636 0.04743 0.00000 0.00000 -0.05410 external pressure = 0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.94 direct lattice vectors reciprocal lattice vectors 19.670916831 0.000000000 -0.076768467 0.050854221 -0.062299182 0.004548162 9.835458416 8.025787500 -0.038384233 0.000000000 0.124598365 0.000000000 -0.846040942 0.000000000 9.459810945 0.000412693 0.000000000 0.105747267 length of vectors 19.671066630 12.694525615 9.497568552 0.080548282 0.124598365 0.105748072 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.162E-05 0.544E+02 0.130E+03 0.767E-11 -.550E+02 0.728E+00 -.271E-19 0.558E+00 -.115E-02 0.133E-07 -.760E-03 0.131E+03 -.162E-05 -.544E+02 -.130E+03 -.523E-11 0.550E+02 -.728E+00 0.271E-19 -.558E+00 0.115E-02 -.133E-07 0.760E-03 -.133E+03 -.540E-06 0.508E+02 0.132E+03 -.528E-11 -.514E+02 0.111E+01 0.000E+00 0.498E+00 0.103E-02 -.187E-06 -.627E-03 0.133E+03 0.540E-06 -.508E+02 -.132E+03 0.269E-11 0.514E+02 -.111E+01 0.000E+00 -.498E+00 -.103E-02 0.187E-06 0.627E-03 -.328E+02 -.766E+02 -.640E+02 0.323E+02 0.760E+02 0.647E+02 0.416E+00 0.596E+00 -.590E+00 0.126E-02 0.478E-03 0.131E-02 0.328E+02 -.766E+02 0.640E+02 -.323E+02 0.760E+02 -.647E+02 -.416E+00 0.596E+00 0.590E+00 -.126E-02 0.478E-03 -.131E-02 0.328E+02 0.766E+02 0.640E+02 -.323E+02 -.760E+02 -.647E+02 -.416E+00 -.596E+00 0.590E+00 -.126E-02 -.478E-03 -.131E-02 -.328E+02 0.766E+02 -.640E+02 0.323E+02 -.760E+02 0.647E+02 0.416E+00 -.596E+00 -.590E+00 0.126E-02 -.478E-03 0.131E-02 -.756E-12 0.500E-13 -.198E-11 -.279E-11 0.519E-13 -.466E-11 0.284E-28 0.000E+00 -.252E-28 0.131E-11 0.151E-11 0.137E-11 0.281E-13 0.510E-13 0.429E-13 0.589E-13 0.302E-12 0.168E-12 0.215E-27 0.000E+00 0.000E+00 -.100E-11 -.160E-11 0.106E-11 -.457E-13 -.715E-13 -.140E-13 0.863E-12 -.324E-11 -.809E-11 0.000E+00 0.000E+00 0.000E+00 0.129E-11 0.127E-11 0.557E-12 -.389E-12 -.293E-12 0.188E-11 -.984E-12 -.831E-12 -.244E-11 0.252E-28 0.000E+00 -.404E-27 -.192E-11 -.892E-12 0.200E-11 -.152E+01 0.513E+01 0.763E+01 0.147E+01 -.504E+01 -.839E+01 0.458E-01 -.608E-01 0.728E+00 0.345E-03 0.240E-03 -.247E-03 0.152E+01 0.513E+01 -.763E+01 -.147E+01 -.504E+01 0.839E+01 -.458E-01 -.608E-01 -.728E+00 -.345E-03 0.240E-03 0.247E-03 0.152E+01 -.513E+01 -.763E+01 -.147E+01 0.504E+01 0.839E+01 -.458E-01 0.608E-01 -.728E+00 -.345E-03 -.240E-03 0.247E-03 -.152E+01 -.513E+01 0.763E+01 0.147E+01 0.504E+01 -.839E+01 0.458E-01 0.608E-01 0.728E+00 0.345E-03 -.240E-03 -.247E-03 -.644E+02 -.595E+01 -.120E+01 0.635E+02 0.448E+01 0.254E+01 0.884E+00 0.147E+01 -.135E+01 0.223E-02 0.328E-02 -.213E-02 0.644E+02 -.595E+01 0.120E+01 -.635E+02 0.448E+01 -.254E+01 -.884E+00 0.147E+01 0.135E+01 -.223E-02 0.328E-02 0.213E-02 0.644E+02 0.595E+01 0.120E+01 -.635E+02 -.448E+01 -.254E+01 -.884E+00 -.147E+01 0.135E+01 -.223E-02 -.328E-02 0.213E-02 -.644E+02 0.595E+01 -.120E+01 0.635E+02 -.448E+01 0.254E+01 0.884E+00 -.147E+01 -.135E+01 0.223E-02 -.328E-02 -.213E-02 0.390E+02 0.570E+01 0.724E+01 -.412E+02 -.558E+01 -.654E+01 0.215E+01 -.108E+00 -.711E+00 -.231E-02 -.148E-02 -.486E-03 -.390E+02 0.570E+01 -.724E+01 0.412E+02 -.558E+01 0.654E+01 -.215E+01 -.108E+00 0.711E+00 0.231E-02 -.148E-02 0.486E-03 -.390E+02 -.570E+01 -.724E+01 0.412E+02 0.558E+01 0.654E+01 -.215E+01 0.108E+00 0.711E+00 0.231E-02 0.148E-02 0.486E-03 0.390E+02 -.570E+01 0.724E+01 -.412E+02 0.558E+01 -.654E+01 0.215E+01 0.108E+00 -.711E+00 -.231E-02 0.148E-02 -.486E-03 0.282E+02 -.530E-05 -.575E+02 -.287E+02 -.127E-11 0.577E+02 0.486E+00 0.542E-19 -.256E+00 0.115E-02 -.340E-06 -.359E-03 -.282E+02 0.530E-05 0.575E+02 0.287E+02 0.140E-11 -.577E+02 -.486E+00 -.542E-19 0.256E+00 -.115E-02 0.340E-06 0.359E-03 0.151E+02 -.250E-05 0.831E+02 -.152E+02 -.140E-10 -.837E+02 0.129E+00 -.108E-18 0.611E+00 -.611E-03 -.479E-07 -.224E-03 -.151E+02 0.250E-05 -.831E+02 0.152E+02 0.756E-11 0.837E+02 -.129E+00 0.108E-18 -.611E+00 0.611E-03 0.478E-07 0.224E-03 0.226E+02 -.831E+02 0.314E+02 -.229E+02 0.833E+02 -.318E+02 0.268E+00 -.174E+00 0.393E+00 -.342E-03 0.105E-02 -.443E-04 -.226E+02 -.831E+02 -.314E+02 0.229E+02 0.833E+02 0.318E+02 -.268E+00 -.174E+00 -.393E+00 0.342E-03 0.105E-02 0.444E-04 -.226E+02 0.831E+02 -.314E+02 0.229E+02 -.833E+02 0.318E+02 -.268E+00 0.174E+00 -.393E+00 0.342E-03 -.105E-02 0.443E-04 0.226E+02 0.831E+02 0.314E+02 -.229E+02 -.833E+02 -.318E+02 0.268E+00 0.174E+00 0.393E+00 -.342E-03 -.105E-02 -.444E-04 0.313E+02 -.206E+03 0.101E+03 -.415E+02 0.240E+03 -.121E+03 0.103E+02 -.349E+02 0.197E+02 0.259E-04 0.168E-02 0.300E-03 -.313E+02 -.206E+03 -.101E+03 0.415E+02 0.240E+03 0.121E+03 -.103E+02 -.349E+02 -.197E+02 -.264E-04 0.168E-02 -.300E-03 -.313E+02 0.206E+03 -.101E+03 0.415E+02 -.240E+03 0.121E+03 -.103E+02 0.349E+02 -.197E+02 -.259E-04 -.168E-02 -.300E-03 0.313E+02 0.206E+03 0.101E+03 -.415E+02 -.240E+03 -.121E+03 0.103E+02 0.349E+02 0.197E+02 0.264E-04 -.168E-02 0.300E-03 -.362E+01 0.218E+03 0.126E+03 -.601E+01 -.252E+03 -.148E+03 0.966E+01 0.345E+02 0.224E+02 0.688E-03 0.104E-02 0.132E-02 0.362E+01 0.218E+03 -.126E+03 0.601E+01 -.252E+03 0.148E+03 -.966E+01 0.345E+02 -.224E+02 -.687E-03 0.104E-02 -.132E-02 0.362E+01 -.218E+03 -.126E+03 0.601E+01 0.252E+03 0.148E+03 -.966E+01 -.345E+02 -.224E+02 -.688E-03 -.104E-02 -.132E-02 -.362E+01 -.218E+03 0.126E+03 -.601E+01 0.252E+03 -.148E+03 0.966E+01 -.345E+02 0.224E+02 0.687E-03 -.104E-02 0.132E-02 0.275E+02 -.722E+01 -.250E+03 -.418E+02 0.732E+01 0.292E+03 0.145E+02 -.118E+00 -.421E+02 0.151E-02 0.116E-02 -.194E-02 -.275E+02 -.722E+01 0.250E+03 0.418E+02 0.732E+01 -.292E+03 -.145E+02 -.118E+00 0.421E+02 -.151E-02 0.116E-02 0.194E-02 -.275E+02 0.722E+01 0.250E+03 0.418E+02 -.732E+01 -.292E+03 -.145E+02 0.118E+00 0.421E+02 -.151E-02 -.116E-02 0.194E-02 0.275E+02 0.722E+01 -.250E+03 -.418E+02 -.732E+01 0.292E+03 0.145E+02 0.118E+00 -.421E+02 0.151E-02 -.116E-02 -.194E-02 -.192E+02 -.205E+03 0.112E+03 0.113E+02 0.239E+03 -.130E+03 0.799E+01 -.340E+02 0.182E+02 0.413E-03 0.203E-02 -.277E-03 0.192E+02 -.205E+03 -.112E+03 -.113E+02 0.239E+03 0.130E+03 -.799E+01 -.340E+02 -.182E+02 -.412E-03 0.203E-02 0.277E-03 0.192E+02 0.205E+03 -.112E+03 -.113E+02 -.239E+03 0.130E+03 -.799E+01 0.340E+02 -.182E+02 -.413E-03 -.203E-02 0.277E-03 -.192E+02 0.205E+03 0.112E+03 0.113E+02 -.239E+03 -.130E+03 0.799E+01 0.340E+02 0.182E+02 0.412E-03 -.203E-02 -.277E-03 0.247E+02 0.199E+03 0.108E+03 -.357E+02 -.233E+03 -.126E+03 0.111E+02 0.342E+02 0.183E+02 -.332E-03 -.225E-02 -.145E-02 -.247E+02 0.199E+03 -.108E+03 0.357E+02 -.233E+03 0.126E+03 -.111E+02 0.342E+02 -.183E+02 0.331E-03 -.225E-02 0.145E-02 -.247E+02 -.199E+03 -.108E+03 0.357E+02 0.233E+03 0.126E+03 -.111E+02 -.342E+02 -.183E+02 0.332E-03 0.225E-02 0.145E-02 0.247E+02 -.199E+03 0.108E+03 -.357E+02 0.233E+03 -.126E+03 0.111E+02 -.342E+02 0.183E+02 -.331E-03 0.225E-02 -.145E-02 0.389E+02 0.410E+01 -.212E+03 -.503E+02 -.226E+01 0.250E+03 0.115E+02 -.183E+01 -.379E+02 0.121E-02 0.763E-03 0.897E-03 -.389E+02 0.410E+01 0.212E+03 0.503E+02 -.226E+01 -.250E+03 -.115E+02 -.183E+01 0.379E+02 -.121E-02 0.763E-03 -.897E-03 -.389E+02 -.410E+01 0.212E+03 0.503E+02 0.226E+01 -.250E+03 -.115E+02 0.183E+01 0.379E+02 -.121E-02 -.763E-03 -.897E-03 0.389E+02 -.410E+01 -.212E+03 -.503E+02 0.226E+01 0.250E+03 0.115E+02 0.183E+01 -.379E+02 0.121E-02 -.763E-03 0.897E-03 -.251E+03 -.479E+02 -.857E+01 0.292E+03 0.539E+02 0.117E+02 -.408E+02 -.600E+01 -.311E+01 0.163E-03 0.397E-03 0.530E-03 0.251E+03 -.479E+02 0.857E+01 -.292E+03 0.539E+02 -.117E+02 0.408E+02 -.600E+01 0.311E+01 -.162E-03 0.397E-03 -.530E-03 0.251E+03 0.479E+02 0.857E+01 -.292E+03 -.539E+02 -.117E+02 0.408E+02 0.600E+01 0.311E+01 -.163E-03 -.397E-03 -.530E-03 -.251E+03 0.479E+02 -.857E+01 0.292E+03 -.539E+02 0.117E+02 -.408E+02 0.600E+01 -.311E+01 0.162E-03 -.397E-03 0.530E-03 -.265E+03 0.182E+02 0.211E+01 0.312E+03 -.188E+02 -.141E+01 -.467E+02 0.570E+00 -.734E+00 0.356E-02 -.547E-03 -.103E-02 0.265E+03 0.182E+02 -.211E+01 -.312E+03 -.188E+02 0.141E+01 0.467E+02 0.570E+00 0.734E+00 -.356E-02 -.547E-03 0.103E-02 0.265E+03 -.182E+02 -.211E+01 -.312E+03 0.188E+02 0.141E+01 0.467E+02 -.570E+00 0.734E+00 -.356E-02 0.547E-03 0.103E-02 -.265E+03 -.182E+02 0.211E+01 0.312E+03 0.188E+02 -.141E+01 -.467E+02 -.570E+00 -.734E+00 0.356E-02 0.547E-03 -.103E-02 0.470E+00 -.646E-05 -.114E+03 -.116E+02 -.591E-12 0.795E+02 0.111E+02 0.000E+00 0.346E+02 -.172E-03 -.800E-06 -.536E-03 -.470E+00 0.646E-05 0.114E+03 0.116E+02 -.264E-12 -.795E+02 -.111E+02 0.000E+00 -.346E+02 0.172E-03 0.800E-06 0.536E-03 0.361E+01 0.558E-05 -.118E+03 -.929E+01 0.242E-11 0.848E+02 0.567E+01 0.000E+00 0.328E+02 -.996E-03 0.110E-06 0.634E-03 -.361E+01 -.558E-05 0.118E+03 0.929E+01 -.359E-11 -.848E+02 -.567E+01 0.000E+00 -.328E+02 0.996E-03 -.110E-06 -.634E-03 0.201E+02 0.561E+02 0.404E+00 -.225E+02 -.240E+02 -.116E+02 0.248E+01 -.321E+02 0.112E+02 0.102E-02 -.195E-02 -.101E-04 -.201E+02 0.561E+02 -.404E+00 0.225E+02 -.240E+02 0.116E+02 -.248E+01 -.321E+02 -.112E+02 -.102E-02 -.195E-02 0.100E-04 -.201E+02 -.561E+02 -.404E+00 0.225E+02 0.240E+02 0.116E+02 -.248E+01 0.321E+02 -.112E+02 -.102E-02 0.195E-02 0.101E-04 0.201E+02 -.561E+02 0.404E+00 -.225E+02 0.240E+02 -.116E+02 0.248E+01 0.321E+02 0.112E+02 0.102E-02 0.195E-02 -.100E-04 0.166E+02 -.107E+03 0.157E+03 -.514E+02 0.100E+03 -.175E+03 0.348E+02 0.723E+01 0.188E+02 0.480E-03 0.335E-02 -.178E-02 -.166E+02 -.107E+03 -.157E+03 0.514E+02 0.100E+03 0.175E+03 -.348E+02 0.723E+01 -.188E+02 -.481E-03 0.335E-02 0.178E-02 -.166E+02 0.107E+03 -.157E+03 0.514E+02 -.100E+03 0.175E+03 -.348E+02 -.723E+01 -.188E+02 -.480E-03 -.335E-02 0.178E-02 0.166E+02 0.107E+03 0.157E+03 -.514E+02 -.100E+03 -.175E+03 0.348E+02 -.723E+01 0.188E+02 0.481E-03 -.335E-02 -.178E-02 0.217E+02 0.145E+03 0.219E+02 -.546E+02 -.137E+03 -.783E+01 0.329E+02 -.849E+01 -.141E+02 -.327E-04 -.282E-02 -.409E-03 -.217E+02 0.145E+03 -.219E+02 0.546E+02 -.137E+03 0.783E+01 -.329E+02 -.849E+01 0.141E+02 0.324E-04 -.282E-02 0.409E-03 -.217E+02 -.145E+03 -.219E+02 0.546E+02 0.137E+03 0.783E+01 -.329E+02 0.849E+01 0.141E+02 0.327E-04 0.282E-02 0.409E-03 0.217E+02 -.145E+03 0.219E+02 -.546E+02 0.137E+03 -.783E+01 0.329E+02 0.849E+01 -.141E+02 -.324E-04 0.282E-02 -.409E-03 -.192E+02 0.377E+02 -.278E+02 0.399E+02 -.157E+02 0.402E+02 -.206E+02 -.221E+02 -.124E+02 0.156E-02 0.627E-03 -.937E-04 0.192E+02 0.377E+02 0.278E+02 -.399E+02 -.157E+02 -.402E+02 0.206E+02 -.221E+02 0.124E+02 -.156E-02 0.628E-03 0.939E-04 0.192E+02 -.377E+02 0.278E+02 -.399E+02 0.157E+02 -.402E+02 0.206E+02 0.221E+02 0.124E+02 -.156E-02 -.627E-03 0.937E-04 -.192E+02 -.377E+02 -.278E+02 0.399E+02 0.157E+02 0.402E+02 -.206E+02 0.221E+02 -.124E+02 0.156E-02 -.628E-03 -.939E-04 0.290E+02 0.200E-04 -.511E+02 -.574E+02 0.165E-11 0.283E+02 0.284E+02 0.000E+00 0.228E+02 -.441E-03 -.551E-09 -.180E-03 -.290E+02 -.200E-04 0.511E+02 0.574E+02 0.850E-12 -.283E+02 -.284E+02 0.000E+00 -.228E+02 0.441E-03 0.551E-09 0.180E-03 -.697E+02 -.562E-05 -.429E+02 0.776E+02 -.416E-12 0.451E+02 -.780E+01 0.000E+00 -.213E+01 -.630E-04 -.193E-06 -.114E-03 0.697E+02 0.562E-05 0.429E+02 -.776E+02 -.514E-13 -.451E+02 0.780E+01 0.000E+00 0.213E+01 0.630E-04 0.193E-06 0.114E-03 0.393E+02 0.122E-06 -.857E+02 -.440E+02 -.386E-12 0.927E+02 0.479E+01 0.000E+00 -.699E+01 0.819E-04 -.842E-07 0.332E-04 -.393E+02 -.122E-06 0.857E+02 0.440E+02 0.188E-12 -.927E+02 -.479E+01 0.000E+00 0.699E+01 -.819E-04 0.842E-07 -.332E-04 -.546E+02 0.435E-05 -.384E+02 0.615E+02 0.443E-12 0.410E+02 -.692E+01 -.424E-21 -.255E+01 0.316E-03 0.423E-07 0.180E-03 0.546E+02 -.435E-05 0.384E+02 -.615E+02 -.373E-12 -.410E+02 0.692E+01 0.424E-21 0.255E+01 -.316E-03 -.423E-07 -.180E-03 0.463E+02 -.200E-06 -.921E+02 -.513E+02 -.501E-13 0.990E+02 0.497E+01 0.000E+00 -.682E+01 -.472E-03 -.337E-07 0.569E-03 -.463E+02 0.200E-06 0.921E+02 0.513E+02 -.516E-12 -.990E+02 -.497E+01 0.000E+00 0.682E+01 0.472E-03 0.337E-07 -.569E-03 -.356E+02 0.280E+02 -.486E+02 0.399E+02 -.299E+02 0.537E+02 -.433E+01 0.194E+01 -.512E+01 -.989E-04 -.644E-04 -.118E-03 0.356E+02 0.280E+02 0.486E+02 -.399E+02 -.299E+02 -.537E+02 0.433E+01 0.194E+01 0.512E+01 0.989E-04 -.643E-04 0.118E-03 0.356E+02 -.280E+02 0.486E+02 -.399E+02 0.299E+02 -.537E+02 0.433E+01 -.194E+01 0.512E+01 0.989E-04 0.644E-04 0.118E-03 -.356E+02 -.280E+02 -.486E+02 0.399E+02 0.299E+02 0.537E+02 -.433E+01 -.194E+01 -.512E+01 -.989E-04 0.643E-04 -.118E-03 0.432E+02 0.662E+02 0.174E+02 -.478E+02 -.723E+02 -.189E+02 0.464E+01 0.609E+01 0.159E+01 0.295E-03 -.164E-04 0.124E-03 -.432E+02 0.662E+02 -.174E+02 0.478E+02 -.723E+02 0.189E+02 -.464E+01 0.609E+01 -.159E+01 -.295E-03 -.164E-04 -.124E-03 -.432E+02 -.662E+02 -.174E+02 0.478E+02 0.723E+02 0.189E+02 -.464E+01 -.609E+01 -.159E+01 -.295E-03 0.164E-04 -.124E-03 0.432E+02 -.662E+02 0.174E+02 -.478E+02 0.723E+02 -.189E+02 0.464E+01 -.609E+01 0.159E+01 0.295E-03 0.164E-04 0.124E-03 -.630E+02 -.190E+02 0.456E+02 0.700E+02 0.187E+02 -.490E+02 -.700E+01 0.317E+00 0.347E+01 -.403E-03 0.498E-03 0.170E-03 0.630E+02 -.190E+02 -.456E+02 -.700E+02 0.187E+02 0.490E+02 0.700E+01 0.317E+00 -.347E+01 0.403E-03 0.498E-03 -.170E-03 0.630E+02 0.190E+02 -.456E+02 -.700E+02 -.187E+02 0.490E+02 0.700E+01 -.317E+00 -.347E+01 0.403E-03 -.498E-03 -.170E-03 -.630E+02 0.190E+02 0.456E+02 0.700E+02 -.187E+02 -.490E+02 -.700E+01 -.317E+00 0.347E+01 -.403E-03 -.498E-03 0.170E-03 -.181E+02 -.463E+02 -.233E+02 0.193E+02 0.500E+02 0.301E+02 -.115E+01 -.364E+01 -.689E+01 0.554E-04 0.255E-03 -.432E-03 0.181E+02 -.463E+02 0.233E+02 -.193E+02 0.500E+02 -.301E+02 0.115E+01 -.364E+01 0.689E+01 -.555E-04 0.255E-03 0.432E-03 0.181E+02 0.463E+02 0.233E+02 -.193E+02 -.500E+02 -.301E+02 0.115E+01 0.364E+01 0.689E+01 -.554E-04 -.255E-03 0.432E-03 -.181E+02 0.463E+02 -.233E+02 0.193E+02 -.500E+02 0.301E+02 -.115E+01 0.364E+01 -.689E+01 0.555E-04 -.255E-03 -.432E-03 -.330E+02 0.152E+02 0.586E+02 0.361E+02 -.126E+02 -.656E+02 -.309E+01 -.268E+01 0.696E+01 0.722E-04 -.340E-03 -.747E-04 0.330E+02 0.152E+02 -.586E+02 -.361E+02 -.126E+02 0.656E+02 0.309E+01 -.268E+01 -.696E+01 -.723E-04 -.340E-03 0.748E-04 0.330E+02 -.152E+02 -.586E+02 -.361E+02 0.126E+02 0.656E+02 0.309E+01 0.268E+01 -.696E+01 -.722E-04 0.340E-03 0.747E-04 -.330E+02 -.152E+02 0.586E+02 0.361E+02 0.126E+02 -.656E+02 -.309E+01 0.268E+01 0.696E+01 0.723E-04 0.340E-03 -.748E-04 -.425E+02 0.679E+02 -.119E+02 0.472E+02 -.739E+02 0.147E+02 -.462E+01 0.596E+01 -.279E+01 0.145E-03 -.501E-03 0.199E-04 0.425E+02 0.679E+02 0.119E+02 -.472E+02 -.739E+02 -.147E+02 0.462E+01 0.596E+01 0.279E+01 -.145E-03 -.501E-03 -.199E-04 0.425E+02 -.679E+02 0.119E+02 -.472E+02 0.739E+02 -.147E+02 0.462E+01 -.596E+01 0.279E+01 -.145E-03 0.501E-03 -.199E-04 -.425E+02 -.679E+02 -.119E+02 0.472E+02 0.739E+02 0.147E+02 -.462E+01 -.596E+01 -.279E+01 0.145E-03 0.501E-03 0.199E-04 -.133E+01 0.807E+02 -.485E+01 0.189E+01 -.884E+02 0.451E+01 -.586E+00 0.765E+01 0.332E+00 0.153E-03 -.541E-04 0.671E-06 0.133E+01 0.807E+02 0.485E+01 -.189E+01 -.884E+02 -.451E+01 0.586E+00 0.765E+01 -.332E+00 -.153E-03 -.541E-04 -.627E-06 0.133E+01 -.807E+02 0.485E+01 -.189E+01 0.884E+02 -.451E+01 0.586E+00 -.765E+01 -.332E+00 -.153E-03 0.541E-04 -.671E-06 -.133E+01 -.807E+02 -.485E+01 0.189E+01 0.884E+02 0.451E+01 -.586E+00 -.765E+01 0.332E+00 0.153E-03 0.541E-04 0.627E-06 0.429E+02 -.999E+01 0.221E+02 -.494E+02 0.117E+02 -.261E+02 0.647E+01 -.169E+01 0.397E+01 0.162E-03 0.564E-04 -.161E-03 -.429E+02 -.999E+01 -.221E+02 0.494E+02 0.117E+02 0.261E+02 -.647E+01 -.169E+01 -.397E+01 -.162E-03 0.564E-04 0.161E-03 -.429E+02 0.999E+01 -.221E+02 0.494E+02 -.117E+02 0.261E+02 -.647E+01 0.169E+01 -.397E+01 -.162E-03 -.564E-04 0.161E-03 0.429E+02 0.999E+01 0.221E+02 -.494E+02 -.117E+02 -.261E+02 0.647E+01 0.169E+01 0.397E+01 0.162E-03 -.564E-04 -.161E-03 -.596E+02 0.567E-05 0.175E+02 0.665E+02 0.404E-12 -.201E+02 -.698E+01 0.000E+00 0.259E+01 -.111E-03 0.597E-07 0.384E-04 0.596E+02 -.567E-05 -.175E+02 -.665E+02 0.170E-12 0.201E+02 0.698E+01 0.000E+00 -.259E+01 0.111E-03 -.597E-07 -.384E-04 0.132E+02 0.157E-05 -.799E+02 -.137E+02 -.117E-12 0.881E+02 0.435E+00 0.000E+00 -.811E+01 0.139E-05 0.181E-07 0.895E-04 -.132E+02 -.157E-05 0.799E+02 0.137E+02 0.375E-12 -.881E+02 -.435E+00 0.000E+00 0.811E+01 -.139E-05 -.181E-07 -.895E-04 ----------------------------------------------------------------------------------------------- -.986E-10 -.159E-09 -.724E-10 -.524E-12 -.541E-13 -.711E-13 0.805E-14 -.666E-14 -.888E-14 0.269E-11 0.367E-10 0.614E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34947 0.00000 3.86020 -0.005199 0.000000 0.011052 5.47540 0.00000 5.52284 0.005199 0.000000 -0.011052 2.97267 0.00000 8.95912 0.004789 0.000000 0.006273 15.85221 0.00000 0.42392 -0.004789 0.000000 -0.006273 22.79774 4.93251 7.86951 -0.000697 0.004800 0.003046 15.69805 4.93251 1.43676 0.000697 0.004800 -0.003046 5.86259 3.09328 1.47515 0.000697 -0.004800 -0.003046 12.96229 3.09328 7.90789 -0.000697 -0.004800 0.003046 9.41244 0.00000 4.69152 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.49471 4.01289 4.71071 -0.000000 0.000000 -0.000000 14.33017 4.01289 4.67233 -0.000000 0.000000 0.000000 19.46346 3.99446 2.21437 -0.007450 0.007400 -0.003085 19.03234 3.99446 7.09190 0.007450 0.007400 0.003085 9.19688 4.03132 7.13029 0.007450 -0.007400 0.003085 9.62800 4.03132 2.25276 -0.007450 -0.007400 -0.003085 21.12110 5.31744 4.81603 0.000236 -0.003829 0.002490 17.37469 5.31744 4.49024 -0.000236 -0.003829 -0.002490 7.53924 2.70835 4.52863 -0.000236 0.003829 -0.002490 11.28564 2.70835 4.85441 0.000236 0.003829 0.002490 16.89275 2.73466 9.23258 0.001432 -0.002492 0.000925 21.60304 2.73466 0.07369 -0.001432 -0.002492 -0.000925 11.76758 5.29113 0.11207 -0.001432 0.002492 -0.000925 7.05729 5.29113 9.27097 0.001432 0.002492 0.000925 3.74724 0.00000 2.73138 0.003695 0.000000 -0.010144 15.07763 0.00000 6.65167 -0.003695 0.000000 0.010144 2.13994 0.00000 5.97071 0.005085 0.000000 -0.015111 16.68494 0.00000 3.41234 -0.005085 0.000000 0.015111 23.16162 6.25525 1.15258 0.000173 -0.008783 0.010330 15.33417 6.25525 8.15369 -0.000173 -0.008783 -0.010330 5.49871 1.77054 8.19208 -0.000173 0.008783 -0.010330 13.32616 1.77054 1.19096 0.000173 0.008783 0.010330 20.27880 3.84534 8.66530 -0.000812 -0.003343 -0.001408 18.21699 3.84534 0.64097 0.000812 -0.003343 0.001408 8.38153 4.18045 0.67936 0.000812 0.003343 0.001408 10.44334 4.18045 8.70369 -0.000812 0.003343 -0.001408 20.67508 4.18242 3.96445 0.013302 0.002407 0.002361 17.82071 4.18242 5.34183 -0.013302 0.002407 -0.002361 7.98526 3.84337 5.38021 -0.013302 -0.002407 -0.002361 10.83962 3.84337 4.00283 0.013302 -0.002407 0.002361 20.55610 5.18139 6.16984 0.007916 0.001225 -0.005022 17.93970 5.18139 3.13643 -0.007916 0.001225 0.005022 8.10424 2.84440 3.17482 -0.007916 -0.001225 0.005022 10.72064 2.84440 6.20822 0.007916 -0.001225 -0.005022 20.68863 6.61065 4.18641 0.002491 -0.008009 -0.002886 17.80716 6.61065 5.11986 -0.002491 -0.008009 0.002886 7.97170 1.41513 5.15825 -0.002491 0.008009 0.002886 10.85318 1.41513 4.22480 0.002491 0.008009 -0.002886 20.25290 1.43568 9.00165 -0.002500 -0.011560 -0.002848 18.24289 1.43568 0.30463 0.002500 -0.011560 0.002848 8.40744 6.59010 0.34301 0.002500 0.011560 0.002848 10.41744 6.59010 9.04003 -0.002500 0.011560 -0.002848 21.08188 2.96312 1.46224 -0.003595 -0.000073 0.005208 17.41391 2.96312 7.84403 0.003595 -0.000073 -0.005208 7.57845 5.06267 7.88242 0.003595 0.000073 -0.005208 11.24642 5.06267 1.50062 -0.003595 0.000073 0.005208 22.60775 5.36611 4.89563 -0.006627 0.002114 -0.002677 15.88804 5.36611 4.41064 0.006627 0.002114 0.002677 6.05258 2.65968 4.44902 0.006627 -0.002114 0.002677 12.77229 2.65968 4.93402 -0.006627 -0.002114 -0.002677 3.40472 2.71038 0.16729 0.010453 -0.012305 -0.005498 15.42016 2.71038 9.21576 -0.010453 -0.012305 0.005498 25.25562 5.31541 9.17737 -0.010453 0.012305 0.005498 13.24018 5.31541 0.12890 0.010453 0.012305 -0.005498 0.57238 0.00000 2.00577 -0.017025 0.000000 -0.010639 18.25250 0.00000 7.37727 0.017025 0.000000 0.010639 9.97102 0.00000 6.64661 -0.005647 0.000000 0.006170 8.85386 0.00000 2.73643 0.005647 0.000000 -0.006170 3.63623 2.74411 6.11495 -0.001034 0.009664 0.009460 15.18864 2.74411 3.26810 0.001034 0.009664 -0.009460 25.02410 5.28168 3.22971 0.001034 -0.009664 -0.009460 13.47169 5.28168 6.07656 -0.001034 -0.009664 0.009460 20.18114 5.82441 1.56552 -0.000883 -0.008754 -0.010292 18.31465 5.82441 7.74075 0.000883 -0.008754 0.010292 8.47919 2.20138 7.77913 0.000883 0.008754 0.010292 10.34568 2.20138 1.60391 -0.000883 0.008754 -0.010292 19.81856 2.39778 6.02990 -0.006816 0.000566 -0.006339 18.67724 2.39778 3.27638 0.006816 0.000566 0.006339 8.84178 5.62801 3.31476 0.006816 -0.000566 0.006339 9.98310 5.62801 6.06828 -0.006816 -0.000566 -0.006339 3.57663 3.00662 3.20393 0.002058 -0.003939 0.000056 15.24825 3.00662 6.17912 -0.002058 -0.003939 -0.000056 25.08371 5.01916 6.14073 -0.002058 0.003939 -0.000056 13.41209 5.01916 3.16554 0.002058 0.003939 0.000056 12.30857 0.00000 7.82079 -0.005820 0.000000 0.006648 6.51631 0.00000 1.56226 0.005820 0.000000 -0.006648 1.51382 0.00000 2.28306 0.017359 0.000000 0.009593 17.31106 0.00000 7.09999 -0.017359 0.000000 -0.009593 0.03682 0.00000 2.81482 -0.016334 0.000000 0.016910 18.78805 0.00000 6.56822 0.016334 0.000000 -0.016910 10.90257 0.00000 7.00712 0.000256 0.000000 -0.009634 7.92230 0.00000 2.37592 -0.000256 0.000000 0.009634 9.40347 0.00000 7.43539 -0.014262 0.000000 0.002695 9.42141 0.00000 1.94765 0.014262 0.000000 -0.002695 4.25523 2.44115 6.85045 0.003390 0.004008 0.000120 14.56965 2.44115 2.53259 -0.003390 0.004008 -0.000120 24.40511 5.58464 2.49421 -0.003390 -0.004008 -0.000120 14.09069 5.58464 6.81207 0.003390 -0.004008 0.000120 3.06252 1.96378 5.92342 -0.008889 0.000249 -0.006586 15.76235 1.96378 3.45963 0.008889 0.000249 0.006586 25.59781 6.06201 3.42124 0.008889 -0.000249 0.006586 12.89798 6.06201 5.88503 -0.008889 -0.000249 -0.006586 21.07766 5.78820 1.14907 -0.005409 0.005838 -0.010250 17.41813 5.78820 8.15720 0.005409 0.005838 0.010250 7.58267 2.23759 8.19559 0.005409 -0.005838 0.010250 11.24220 2.23759 1.18746 -0.005409 -0.005838 -0.010250 20.34775 6.27681 2.42748 0.009079 0.004053 -0.006176 18.14804 6.27681 6.87879 -0.009079 0.004053 0.006176 8.31258 1.74897 6.91718 -0.009079 -0.004053 0.006176 10.51229 1.74897 2.46587 0.009079 -0.004053 -0.006176 20.21444 2.71401 5.18623 -0.001617 -0.006173 0.001854 18.28136 2.71401 4.12004 0.001617 -0.006173 -0.001854 8.44590 5.31178 4.15842 0.001617 0.006173 -0.001854 10.37898 5.31178 5.22462 -0.001617 0.006173 0.001854 20.39892 1.67497 6.35588 -0.002308 0.009847 0.012539 18.09687 1.67497 2.95040 0.002308 0.009847 -0.012539 8.26141 6.35082 2.98878 0.002308 -0.009847 -0.012539 10.56347 6.35082 6.39426 -0.002308 -0.009847 0.012539 3.64448 2.02005 3.15545 0.004440 -0.007943 -0.001355 15.18039 2.02005 6.22759 -0.004440 -0.007943 0.001355 25.01585 6.00574 6.18921 -0.004440 0.007943 0.001355 13.47994 6.00574 3.11706 0.004440 0.007943 -0.001355 22.42094 3.20981 2.61871 -0.012776 0.003509 -0.002978 16.07485 3.20981 6.68756 0.012776 0.003509 0.002978 6.23940 4.81598 6.72594 0.012776 -0.003509 0.002978 12.58548 4.81598 2.65710 -0.012776 -0.003509 -0.002978 13.25129 0.00000 7.50582 -0.003417 0.000000 0.002709 5.57359 0.00000 1.87722 0.003417 0.000000 -0.002709 12.28703 0.00000 8.80201 0.005578 0.000000 0.012317 6.53785 0.00000 0.58103 -0.005578 0.000000 -0.012317 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3125213647 eV energy without entropy= -689.3125213647 energy(sigma->0) = -689.31252136 d Force = 0.4764921E-03[ 0.369E-03, 0.584E-03] d Energy = 0.5011231E-03-0.246E-04 d Force = 0.8258306E+00[ 0.826E+00, 0.826E+00] d Ewald = 0.1076965E+01-0.251E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000501 1 .order -0.000472 -0.000580 -0.000364 (g-gl).g = 0.149E-02 g.g = 0.166E-02 gl.gl = 0.216E-02 g(Force) = 0.165E-02 g(Stress)= 0.597E-05 ortho = 0.139E-03 gamma = 0.68719 trial = 0.33100 opt step = 0.89021 (harmonic = 0.89021) maximal distance =0.00469100 next E = -689.312800 (d E = -0.00078) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1165654E-02 (-0.2947952E-01) number of electron 560.0000021 magnetization augmentation part 35.1280319 magnetization free energy = -0.676723459744E+03 energy without entropy= -0.676723459744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5034185E-03 (-0.6261739E-03) number of electron 560.0000021 magnetization augmentation part 35.1302540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9634 0.9634 free energy = -0.676723963162E+03 energy without entropy= -0.676723963162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3978726E-04 (-0.1524288E-04) number of electron 560.0000021 magnetization augmentation part 35.1307249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 1.0798 1.6828 free energy = -0.676723923375E+03 energy without entropy= -0.676723923375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3077672E-05 (-0.9319572E-05) number of electron 560.0000021 magnetization augmentation part 35.1307249 magnetization free energy = -0.676723920298E+03 energy without entropy= -0.676723920298E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3803 2 -35.3803 3 -34.8658 4 -34.8658 5 -34.8130 6 -34.8130 7 -34.8130 8 -34.8130 9 -38.9918 10 -38.7704 11 -38.8990 12 -38.8990 13 -38.8532 14 -38.8532 15 -38.8532 16 -38.8532 17 -95.1121 18 -95.1121 19 -95.1121 20 -95.1121 21 -94.6087 22 -94.6087 23 -94.6087 24 -94.6087 25 -93.7843 26 -93.7843 27 -93.5371 28 -93.5371 29 -93.1203 30 -93.1203 31 -93.1203 32 -93.1203 33 -74.2131 34 -74.2131 35 -74.2131 36 -74.2131 37 -74.6685 38 -74.6685 39 -74.6685 40 -74.6685 41 -74.5559 42 -74.5559 43 -74.5559 44 -74.5559 45 -74.8056 46 -74.8056 47 -74.8056 48 -74.8056 49 -74.2314 50 -74.2314 51 -74.2314 52 -74.2314 53 -74.3042 54 -74.3042 55 -74.3042 56 -74.3042 57 -74.6920 58 -74.6919 59 -74.6920 60 -74.6919 61 -73.9626 62 -73.9626 63 -73.9626 64 -73.9626 65 -75.0066 66 -75.0066 67 -74.7791 68 -74.7791 69 -75.0755 70 -75.0755 71 -75.0755 72 -75.0755 73 -74.6683 74 -74.6683 75 -74.6683 76 -74.6683 77 -75.1042 78 -75.1042 79 -75.1042 80 -75.1042 81 -74.9391 82 -74.9391 83 -74.9391 84 -74.9391 85 -75.0350 86 -75.0350 87 -38.5429 88 -38.5429 89 -38.9763 90 -38.9763 91 -37.9328 92 -37.9328 93 -38.8386 94 -38.8386 95 -38.1408 96 -38.1407 97 -38.1408 98 -38.1407 99 -38.6568 100 -38.6569 101 -38.6568 102 -38.6569 103 -38.0528 104 -38.0528 105 -38.0528 106 -38.0528 107 -38.3179 108 -38.3179 109 -38.3179 110 -38.3179 111 -38.6567 112 -38.6567 113 -38.6567 114 -38.6567 115 -38.6598 116 -38.6597 117 -38.6598 118 -38.6597 119 -38.4405 120 -38.4405 121 -38.4405 122 -38.4405 123 -38.1805 124 -38.1805 125 -38.1805 126 -38.1805 127 -38.5038 128 -38.5038 129 -38.7011 130 -38.7011 E-fermi : -0.0581 XC(G=0): -8.6435 alpha+bet : -7.8918 Fermi energy: -0.0581229152 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1020 2.00000 2 -28.1020 2.00000 3 -27.6118 2.00000 4 -27.6116 2.00000 5 -27.5523 2.00000 6 -27.5522 2.00000 7 -27.5456 2.00000 8 -27.5455 2.00000 9 -23.5717 2.00000 10 -23.5617 2.00000 11 -23.4967 2.00000 12 -23.4931 2.00000 13 -23.0416 2.00000 14 -23.0366 2.00000 15 -22.9846 2.00000 16 -22.9802 2.00000 17 -19.9229 2.00000 18 -19.9005 2.00000 19 -19.8448 2.00000 20 -19.8321 2.00000 21 -19.8009 2.00000 22 -19.8000 2.00000 23 -19.7678 2.00000 24 -19.7195 2.00000 25 -19.6861 2.00000 26 -19.6830 2.00000 27 -19.6795 2.00000 28 -19.6374 2.00000 29 -19.6321 2.00000 30 -19.6295 2.00000 31 -19.5779 2.00000 32 -19.5752 2.00000 33 -19.5624 2.00000 34 -19.5584 2.00000 35 -19.5404 2.00000 36 -19.5023 2.00000 37 -19.3681 2.00000 38 -19.3503 2.00000 39 -19.3169 2.00000 40 -19.3103 2.00000 41 -19.2998 2.00000 42 -19.2983 2.00000 43 -19.2502 2.00000 44 -19.2395 2.00000 45 -19.2343 2.00000 46 -19.2332 2.00000 47 -19.2021 2.00000 48 -19.1881 2.00000 49 -19.1541 2.00000 50 -19.1420 2.00000 51 -18.8978 2.00000 52 -18.8546 2.00000 53 -18.8348 2.00000 54 -18.8176 2.00000 55 -18.8072 2.00000 56 -18.7921 2.00000 57 -18.7698 2.00000 58 -18.7688 2.00000 59 -18.7447 2.00000 60 -18.7336 2.00000 61 -18.6927 2.00000 62 -18.6773 2.00000 63 -13.4548 2.00000 64 -13.4538 2.00000 65 -13.1467 2.00000 66 -13.1440 2.00000 67 -12.8956 2.00000 68 -12.8924 2.00000 69 -12.7531 2.00000 70 -12.7506 2.00000 71 -11.6241 2.00000 72 -11.6236 2.00000 73 -11.6017 2.00000 74 -11.5993 2.00000 75 -11.5636 2.00000 76 -11.5635 2.00000 77 -11.1702 2.00000 78 -11.1629 2.00000 79 -11.1466 2.00000 80 -11.1407 2.00000 81 -11.1270 2.00000 82 -11.1256 2.00000 83 -11.1179 2.00000 84 -11.1082 2.00000 85 -11.0963 2.00000 86 -11.0919 2.00000 87 -11.0745 2.00000 88 -11.0709 2.00000 89 -11.0480 2.00000 90 -11.0449 2.00000 91 -11.0447 2.00000 92 -11.0427 2.00000 93 -11.0333 2.00000 94 -11.0317 2.00000 95 -9.5897 2.00000 96 -9.4041 2.00000 97 -9.3516 2.00000 98 -9.1772 2.00000 99 -8.9762 2.00000 100 -8.7415 2.00000 101 -8.7365 2.00000 102 -8.6163 2.00000 103 -8.0690 2.00000 104 -7.9859 2.00000 105 -7.7863 2.00000 106 -7.7578 2.00000 107 -7.7476 2.00000 108 -7.7392 2.00000 109 -7.6829 2.00000 110 -7.6702 2.00000 111 -7.5681 2.00000 112 -7.5576 2.00000 113 -7.5144 2.00000 114 -7.5067 2.00000 115 -7.4862 2.00000 116 -7.4664 2.00000 117 -7.4306 2.00000 118 -7.4236 2.00000 119 -7.3915 2.00000 120 -7.2815 2.00000 121 -7.2777 2.00000 122 -7.2380 2.00000 123 -7.1635 2.00000 124 -7.1292 2.00000 125 -7.0661 2.00000 126 -7.0120 2.00000 127 -6.9874 2.00000 128 -6.8378 2.00000 129 -6.8361 2.00000 130 -6.7334 2.00000 131 -6.6938 2.00000 132 -6.6734 2.00000 133 -6.6661 2.00000 134 -6.6122 2.00000 135 -6.5689 2.00000 136 -6.5567 2.00000 137 -6.4131 2.00000 138 -6.3506 2.00000 139 -6.2684 2.00000 140 -6.2579 2.00000 141 -6.2357 2.00000 142 -6.1126 2.00000 143 -6.1120 2.00000 144 -6.1057 2.00000 145 -5.8958 2.00000 146 -5.8863 2.00000 147 -5.7115 2.00000 148 -5.6749 2.00000 149 -5.4402 2.00000 150 -5.3934 2.00000 151 -5.2266 2.00000 152 -5.1913 2.00000 153 -5.0244 2.00000 154 -4.9506 2.00000 155 -4.9465 2.00000 156 -4.8111 2.00000 157 -4.8047 2.00000 158 -4.7628 2.00000 159 -4.6629 2.00000 160 -4.6460 2.00000 161 -4.6193 2.00000 162 -4.5579 2.00000 163 -4.5170 2.00000 164 -4.4800 2.00000 165 -4.3464 2.00000 166 -4.3402 2.00000 167 -4.1447 2.00000 168 -4.1251 2.00000 169 -3.8973 2.00000 170 -3.7971 2.00000 171 -3.7919 2.00000 172 -3.7759 2.00000 173 -3.6973 2.00000 174 -3.6747 2.00000 175 -3.6065 2.00000 176 -3.5490 2.00000 177 -3.4893 2.00000 178 -3.4573 2.00000 179 -3.4557 2.00000 180 -3.3906 2.00000 181 -3.3323 2.00000 182 -3.2828 2.00000 183 -3.2681 2.00000 184 -3.2404 2.00000 185 -3.2292 2.00000 186 -3.2207 2.00000 187 -3.1832 2.00000 188 -3.1677 2.00000 189 -3.0955 2.00000 190 -3.0944 2.00000 191 -3.0912 2.00000 192 -3.0157 2.00000 193 -2.9461 2.00000 194 -2.9434 2.00000 195 -2.8795 2.00000 196 -2.8486 2.00000 197 -2.8332 2.00000 198 -2.8106 2.00000 199 -2.7711 2.00000 200 -2.7405 2.00000 201 -2.7336 2.00000 202 -2.7069 2.00000 203 -2.5594 2.00000 204 -2.5150 2.00000 205 -2.5146 2.00000 206 -2.4826 2.00000 207 -2.4785 2.00000 208 -2.4672 2.00000 209 -2.3762 2.00000 210 -2.3426 2.00000 211 -2.3331 2.00000 212 -2.3265 2.00000 213 -2.2794 2.00000 214 -2.2462 2.00000 215 -2.2410 2.00000 216 -2.2006 2.00000 217 -2.1510 2.00000 218 -2.1106 2.00000 219 -1.9942 2.00000 220 -1.9646 2.00000 221 -1.9388 2.00000 222 -1.8946 2.00000 223 -1.8208 2.00000 224 -1.8125 2.00000 225 -1.7916 2.00000 226 -1.7906 2.00000 227 -1.7581 2.00000 228 -1.6533 2.00000 229 -1.6498 2.00000 230 -1.6404 2.00000 231 -1.5787 2.00000 232 -1.5761 2.00000 233 -1.5471 2.00000 234 -1.5325 2.00000 235 -1.4324 2.00000 236 -1.4269 2.00000 237 -1.4013 2.00000 238 -1.3948 2.00000 239 -1.3675 2.00000 240 -1.3389 2.00000 241 -1.3278 2.00000 242 -1.3079 2.00000 243 -1.3011 2.00000 244 -1.2882 2.00000 245 -1.2420 2.00000 246 -1.2316 2.00000 247 -1.2182 2.00000 248 -1.1909 2.00000 249 -1.1689 2.00000 250 -1.1446 2.00000 251 -1.0971 2.00000 252 -1.0731 2.00000 253 -1.0711 2.00000 254 -1.0667 2.00000 255 -1.0311 2.00000 256 -0.9866 2.00000 257 -0.9739 2.00000 258 -0.9383 2.00000 259 -0.9303 2.00000 260 -0.9168 2.00000 261 -0.8913 2.00000 262 -0.8862 2.00000 263 -0.8839 2.00000 264 -0.8751 2.00000 265 -0.8443 2.00000 266 -0.8327 2.00000 267 -0.7720 2.00000 268 -0.7308 2.00000 269 -0.7049 2.00000 270 -0.6576 2.00000 271 -0.6427 2.00000 272 -0.6344 2.00000 273 -0.6163 2.00000 274 -0.6094 2.00000 275 -0.5732 2.00000 276 -0.5507 2.00000 277 -0.4660 2.00000 278 -0.4656 2.00000 279 -0.3635 2.00000 280 -0.3286 2.00000 281 4.6497 0.00000 282 5.7750 0.00000 283 5.9306 0.00000 284 6.3769 0.00000 285 6.4025 0.00000 286 6.5353 0.00000 287 6.5429 0.00000 288 6.6721 0.00000 289 6.8372 0.00000 290 6.8870 0.00000 291 7.0854 0.00000 292 7.1376 0.00000 293 7.1792 0.00000 294 7.2374 0.00000 295 7.2747 0.00000 296 7.3213 0.00000 297 7.3613 0.00000 298 7.3985 0.00000 299 7.6438 0.00000 300 7.6966 0.00000 301 7.7270 0.00000 302 7.7326 0.00000 303 7.7360 0.00000 304 7.7675 0.00000 305 7.7888 0.00000 306 7.8549 0.00000 307 7.8813 0.00000 308 7.9053 0.00000 309 7.9172 0.00000 310 7.9458 0.00000 311 7.9636 0.00000 312 7.9749 0.00000 313 8.0038 0.00000 314 8.0495 0.00000 315 8.1026 0.00000 316 8.1124 0.00000 317 8.1202 0.00000 318 8.1746 0.00000 319 8.1867 0.00000 320 8.2011 0.00000 321 8.2474 0.00000 322 8.2871 0.00000 323 8.3101 0.00000 324 8.4242 0.00000 325 8.4313 0.00000 326 8.4321 0.00000 327 8.4383 0.00000 328 8.4409 0.00000 329 8.5299 0.00000 330 8.5519 0.00000 331 8.6287 0.00000 332 8.6361 0.00000 333 8.6388 0.00000 334 8.6947 0.00000 335 8.7125 0.00000 336 8.7769 0.00000 337 8.8161 0.00000 338 8.8408 0.00000 339 8.9063 0.00000 340 8.9276 0.00000 341 8.9349 0.00000 342 8.9642 0.00000 343 9.0101 0.00000 344 9.0274 0.00000 345 9.0390 0.00000 346 9.1167 0.00000 347 9.1273 0.00000 348 9.1392 0.00000 349 9.1659 0.00000 350 9.1849 0.00000 351 9.2109 0.00000 352 9.2373 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1020 2.00000 2 -28.1020 2.00000 3 -27.6117 2.00000 4 -27.6117 2.00000 5 -27.5523 2.00000 6 -27.5523 2.00000 7 -27.5456 2.00000 8 -27.5456 2.00000 9 -23.5710 2.00000 10 -23.5625 2.00000 11 -23.4975 2.00000 12 -23.4922 2.00000 13 -23.0422 2.00000 14 -23.0360 2.00000 15 -22.9840 2.00000 16 -22.9808 2.00000 17 -19.9181 2.00000 18 -19.9064 2.00000 19 -19.8417 2.00000 20 -19.8311 2.00000 21 -19.8024 2.00000 22 -19.8010 2.00000 23 -19.7660 2.00000 24 -19.7280 2.00000 25 -19.6855 2.00000 26 -19.6827 2.00000 27 -19.6708 2.00000 28 -19.6351 2.00000 29 -19.6341 2.00000 30 -19.6322 2.00000 31 -19.5820 2.00000 32 -19.5756 2.00000 33 -19.5599 2.00000 34 -19.5596 2.00000 35 -19.5393 2.00000 36 -19.5014 2.00000 37 -19.3675 2.00000 38 -19.3506 2.00000 39 -19.3183 2.00000 40 -19.3061 2.00000 41 -19.3025 2.00000 42 -19.2981 2.00000 43 -19.2447 2.00000 44 -19.2440 2.00000 45 -19.2397 2.00000 46 -19.2326 2.00000 47 -19.1947 2.00000 48 -19.1913 2.00000 49 -19.1510 2.00000 50 -19.1459 2.00000 51 -18.8977 2.00000 52 -18.8551 2.00000 53 -18.8348 2.00000 54 -18.8182 2.00000 55 -18.8072 2.00000 56 -18.7912 2.00000 57 -18.7696 2.00000 58 -18.7680 2.00000 59 -18.7450 2.00000 60 -18.7338 2.00000 61 -18.6930 2.00000 62 -18.6772 2.00000 63 -13.4547 2.00000 64 -13.4540 2.00000 65 -13.1469 2.00000 66 -13.1437 2.00000 67 -12.8943 2.00000 68 -12.8938 2.00000 69 -12.7520 2.00000 70 -12.7515 2.00000 71 -11.6243 2.00000 72 -11.6238 2.00000 73 -11.6009 2.00000 74 -11.6000 2.00000 75 -11.5636 2.00000 76 -11.5635 2.00000 77 -11.1672 2.00000 78 -11.1669 2.00000 79 -11.1448 2.00000 80 -11.1444 2.00000 81 -11.1222 2.00000 82 -11.1214 2.00000 83 -11.1179 2.00000 84 -11.1167 2.00000 85 -11.0928 2.00000 86 -11.0926 2.00000 87 -11.0729 2.00000 88 -11.0728 2.00000 89 -11.0470 2.00000 90 -11.0467 2.00000 91 -11.0437 2.00000 92 -11.0436 2.00000 93 -11.0324 2.00000 94 -11.0323 2.00000 95 -9.5839 2.00000 96 -9.4135 2.00000 97 -9.3471 2.00000 98 -9.1897 2.00000 99 -8.9384 2.00000 100 -8.7867 2.00000 101 -8.7278 2.00000 102 -8.6083 2.00000 103 -8.0428 2.00000 104 -8.0131 2.00000 105 -7.7962 2.00000 106 -7.7676 2.00000 107 -7.7315 2.00000 108 -7.7087 2.00000 109 -7.6944 2.00000 110 -7.6375 2.00000 111 -7.6137 2.00000 112 -7.5518 2.00000 113 -7.5454 2.00000 114 -7.5263 2.00000 115 -7.4702 2.00000 116 -7.4382 2.00000 117 -7.4197 2.00000 118 -7.4074 2.00000 119 -7.3824 2.00000 120 -7.3251 2.00000 121 -7.2651 2.00000 122 -7.2120 2.00000 123 -7.1743 2.00000 124 -7.1451 2.00000 125 -7.0510 2.00000 126 -7.0128 2.00000 127 -6.9647 2.00000 128 -6.9631 2.00000 129 -6.7894 2.00000 130 -6.7277 2.00000 131 -6.6765 2.00000 132 -6.6699 2.00000 133 -6.6426 2.00000 134 -6.6080 2.00000 135 -6.5668 2.00000 136 -6.5535 2.00000 137 -6.4357 2.00000 138 -6.3419 2.00000 139 -6.2753 2.00000 140 -6.2503 2.00000 141 -6.2467 2.00000 142 -6.1165 2.00000 143 -6.1088 2.00000 144 -6.1049 2.00000 145 -5.9042 2.00000 146 -5.8788 2.00000 147 -5.7038 2.00000 148 -5.6811 2.00000 149 -5.4232 2.00000 150 -5.4047 2.00000 151 -5.2511 2.00000 152 -5.1896 2.00000 153 -5.0048 2.00000 154 -4.9821 2.00000 155 -4.8721 2.00000 156 -4.8307 2.00000 157 -4.7626 2.00000 158 -4.7379 2.00000 159 -4.7210 2.00000 160 -4.6605 2.00000 161 -4.6386 2.00000 162 -4.5556 2.00000 163 -4.4960 2.00000 164 -4.4909 2.00000 165 -4.3557 2.00000 166 -4.3455 2.00000 167 -4.1513 2.00000 168 -4.1213 2.00000 169 -3.9119 2.00000 170 -3.8071 2.00000 171 -3.7814 2.00000 172 -3.7621 2.00000 173 -3.6889 2.00000 174 -3.6809 2.00000 175 -3.6126 2.00000 176 -3.5703 2.00000 177 -3.4756 2.00000 178 -3.4722 2.00000 179 -3.4515 2.00000 180 -3.4049 2.00000 181 -3.3282 2.00000 182 -3.2884 2.00000 183 -3.2614 2.00000 184 -3.2434 2.00000 185 -3.1955 2.00000 186 -3.1932 2.00000 187 -3.1725 2.00000 188 -3.1444 2.00000 189 -3.1430 2.00000 190 -3.0986 2.00000 191 -3.0748 2.00000 192 -3.0104 2.00000 193 -2.9582 2.00000 194 -2.9377 2.00000 195 -2.9247 2.00000 196 -2.8519 2.00000 197 -2.8326 2.00000 198 -2.7819 2.00000 199 -2.7533 2.00000 200 -2.7469 2.00000 201 -2.7440 2.00000 202 -2.6908 2.00000 203 -2.5290 2.00000 204 -2.5183 2.00000 205 -2.5107 2.00000 206 -2.4982 2.00000 207 -2.4782 2.00000 208 -2.4753 2.00000 209 -2.3873 2.00000 210 -2.3497 2.00000 211 -2.3247 2.00000 212 -2.3204 2.00000 213 -2.2744 2.00000 214 -2.2486 2.00000 215 -2.2413 2.00000 216 -2.2050 2.00000 217 -2.1427 2.00000 218 -2.1192 2.00000 219 -1.9801 2.00000 220 -1.9652 2.00000 221 -1.9482 2.00000 222 -1.9427 2.00000 223 -1.8358 2.00000 224 -1.8175 2.00000 225 -1.7829 2.00000 226 -1.7672 2.00000 227 -1.7088 2.00000 228 -1.6790 2.00000 229 -1.6546 2.00000 230 -1.6500 2.00000 231 -1.5693 2.00000 232 -1.5649 2.00000 233 -1.5619 2.00000 234 -1.5030 2.00000 235 -1.4733 2.00000 236 -1.4089 2.00000 237 -1.4040 2.00000 238 -1.3820 2.00000 239 -1.3565 2.00000 240 -1.3467 2.00000 241 -1.3441 2.00000 242 -1.3271 2.00000 243 -1.2820 2.00000 244 -1.2677 2.00000 245 -1.2521 2.00000 246 -1.2476 2.00000 247 -1.1966 2.00000 248 -1.1931 2.00000 249 -1.1756 2.00000 250 -1.1216 2.00000 251 -1.0988 2.00000 252 -1.0977 2.00000 253 -1.0806 2.00000 254 -1.0592 2.00000 255 -1.0437 2.00000 256 -0.9840 2.00000 257 -0.9645 2.00000 258 -0.9386 2.00000 259 -0.9321 2.00000 260 -0.9211 2.00000 261 -0.9095 2.00000 262 -0.8997 2.00000 263 -0.8858 2.00000 264 -0.8787 2.00000 265 -0.8076 2.00000 266 -0.8032 2.00000 267 -0.7814 2.00000 268 -0.7230 2.00000 269 -0.6935 2.00000 270 -0.6567 2.00000 271 -0.6507 2.00000 272 -0.6384 2.00000 273 -0.6290 2.00000 274 -0.6160 2.00000 275 -0.5667 2.00000 276 -0.5629 2.00000 277 -0.5130 2.00000 278 -0.3928 2.00000 279 -0.3753 2.00000 280 -0.3506 2.00000 281 5.0238 0.00000 282 5.1384 0.00000 283 6.0980 0.00000 284 6.1455 0.00000 285 6.5095 0.00000 286 6.5274 0.00000 287 6.5462 0.00000 288 6.7502 0.00000 289 6.9225 0.00000 290 7.0684 0.00000 291 7.0749 0.00000 292 7.1294 0.00000 293 7.2486 0.00000 294 7.2690 0.00000 295 7.3098 0.00000 296 7.3643 0.00000 297 7.3866 0.00000 298 7.5368 0.00000 299 7.5458 0.00000 300 7.6066 0.00000 301 7.6386 0.00000 302 7.6736 0.00000 303 7.7429 0.00000 304 7.7542 0.00000 305 7.8015 0.00000 306 7.8016 0.00000 307 7.8495 0.00000 308 7.8860 0.00000 309 7.9026 0.00000 310 7.9149 0.00000 311 7.9599 0.00000 312 7.9624 0.00000 313 8.0274 0.00000 314 8.0399 0.00000 315 8.0664 0.00000 316 8.0855 0.00000 317 8.1577 0.00000 318 8.1925 0.00000 319 8.2085 0.00000 320 8.2550 0.00000 321 8.2660 0.00000 322 8.2947 0.00000 323 8.3428 0.00000 324 8.3545 0.00000 325 8.3722 0.00000 326 8.4068 0.00000 327 8.4200 0.00000 328 8.4427 0.00000 329 8.5061 0.00000 330 8.5360 0.00000 331 8.5805 0.00000 332 8.5837 0.00000 333 8.6521 0.00000 334 8.7340 0.00000 335 8.7357 0.00000 336 8.8260 0.00000 337 8.8262 0.00000 338 8.8471 0.00000 339 8.8622 0.00000 340 8.9406 0.00000 341 8.9634 0.00000 342 8.9671 0.00000 343 8.9908 0.00000 344 9.0023 0.00000 345 9.0397 0.00000 346 9.0698 0.00000 347 9.1424 0.00000 348 9.1720 0.00000 349 9.2100 0.00000 350 9.2255 0.00000 351 9.2331 0.00000 352 9.2516 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1020 2.00000 2 -28.1020 2.00000 3 -27.6118 2.00000 4 -27.6116 2.00000 5 -27.5523 2.00000 6 -27.5522 2.00000 7 -27.5456 2.00000 8 -27.5455 2.00000 9 -23.5702 2.00000 10 -23.5633 2.00000 11 -23.4984 2.00000 12 -23.4914 2.00000 13 -23.0428 2.00000 14 -23.0355 2.00000 15 -22.9834 2.00000 16 -22.9814 2.00000 17 -19.9247 2.00000 18 -19.8977 2.00000 19 -19.8417 2.00000 20 -19.8311 2.00000 21 -19.8043 2.00000 22 -19.8011 2.00000 23 -19.7623 2.00000 24 -19.7343 2.00000 25 -19.6906 2.00000 26 -19.6754 2.00000 27 -19.6673 2.00000 28 -19.6387 2.00000 29 -19.6349 2.00000 30 -19.6345 2.00000 31 -19.5819 2.00000 32 -19.5747 2.00000 33 -19.5607 2.00000 34 -19.5586 2.00000 35 -19.5399 2.00000 36 -19.5004 2.00000 37 -19.3647 2.00000 38 -19.3517 2.00000 39 -19.3214 2.00000 40 -19.3053 2.00000 41 -19.3002 2.00000 42 -19.2990 2.00000 43 -19.2437 2.00000 44 -19.2423 2.00000 45 -19.2421 2.00000 46 -19.2358 2.00000 47 -19.1940 2.00000 48 -19.1879 2.00000 49 -19.1503 2.00000 50 -19.1485 2.00000 51 -18.8974 2.00000 52 -18.8558 2.00000 53 -18.8346 2.00000 54 -18.8192 2.00000 55 -18.8070 2.00000 56 -18.7904 2.00000 57 -18.7699 2.00000 58 -18.7673 2.00000 59 -18.7452 2.00000 60 -18.7339 2.00000 61 -18.6935 2.00000 62 -18.6770 2.00000 63 -13.4555 2.00000 64 -13.4532 2.00000 65 -13.1470 2.00000 66 -13.1434 2.00000 67 -12.8951 2.00000 68 -12.8929 2.00000 69 -12.7535 2.00000 70 -12.7500 2.00000 71 -11.6249 2.00000 72 -11.6234 2.00000 73 -11.6008 2.00000 74 -11.6001 2.00000 75 -11.5637 2.00000 76 -11.5634 2.00000 77 -11.1698 2.00000 78 -11.1632 2.00000 79 -11.1469 2.00000 80 -11.1400 2.00000 81 -11.1267 2.00000 82 -11.1264 2.00000 83 -11.1173 2.00000 84 -11.1095 2.00000 85 -11.0972 2.00000 86 -11.0915 2.00000 87 -11.0746 2.00000 88 -11.0706 2.00000 89 -11.0487 2.00000 90 -11.0458 2.00000 91 -11.0440 2.00000 92 -11.0421 2.00000 93 -11.0332 2.00000 94 -11.0318 2.00000 95 -9.5839 2.00000 96 -9.4064 2.00000 97 -9.3494 2.00000 98 -9.1851 2.00000 99 -8.9447 2.00000 100 -8.7805 2.00000 101 -8.7791 2.00000 102 -8.5607 2.00000 103 -8.0571 2.00000 104 -7.9773 2.00000 105 -7.8066 2.00000 106 -7.7962 2.00000 107 -7.7213 2.00000 108 -7.7049 2.00000 109 -7.6981 2.00000 110 -7.6681 2.00000 111 -7.6104 2.00000 112 -7.5465 2.00000 113 -7.5048 2.00000 114 -7.4936 2.00000 115 -7.4762 2.00000 116 -7.4731 2.00000 117 -7.4280 2.00000 118 -7.3925 2.00000 119 -7.3620 2.00000 120 -7.3441 2.00000 121 -7.2673 2.00000 122 -7.2323 2.00000 123 -7.1978 2.00000 124 -7.1330 2.00000 125 -7.0654 2.00000 126 -7.0059 2.00000 127 -6.9440 2.00000 128 -6.9093 2.00000 129 -6.8664 2.00000 130 -6.7365 2.00000 131 -6.6671 2.00000 132 -6.6592 2.00000 133 -6.6459 2.00000 134 -6.5864 2.00000 135 -6.5746 2.00000 136 -6.5454 2.00000 137 -6.4162 2.00000 138 -6.3703 2.00000 139 -6.2714 2.00000 140 -6.2502 2.00000 141 -6.2433 2.00000 142 -6.1176 2.00000 143 -6.1134 2.00000 144 -6.1003 2.00000 145 -5.9144 2.00000 146 -5.8709 2.00000 147 -5.6952 2.00000 148 -5.6840 2.00000 149 -5.4583 2.00000 150 -5.3607 2.00000 151 -5.2719 2.00000 152 -5.1883 2.00000 153 -5.0335 2.00000 154 -4.9528 2.00000 155 -4.8806 2.00000 156 -4.7967 2.00000 157 -4.7310 2.00000 158 -4.7239 2.00000 159 -4.7072 2.00000 160 -4.7047 2.00000 161 -4.6526 2.00000 162 -4.5706 2.00000 163 -4.5520 2.00000 164 -4.4364 2.00000 165 -4.3604 2.00000 166 -4.3520 2.00000 167 -4.1554 2.00000 168 -4.1170 2.00000 169 -3.9284 2.00000 170 -3.7898 2.00000 171 -3.7747 2.00000 172 -3.7718 2.00000 173 -3.7094 2.00000 174 -3.6830 2.00000 175 -3.5782 2.00000 176 -3.5650 2.00000 177 -3.4856 2.00000 178 -3.4803 2.00000 179 -3.4284 2.00000 180 -3.4137 2.00000 181 -3.3447 2.00000 182 -3.2959 2.00000 183 -3.2476 2.00000 184 -3.2425 2.00000 185 -3.2151 2.00000 186 -3.1812 2.00000 187 -3.1811 2.00000 188 -3.1551 2.00000 189 -3.1103 2.00000 190 -3.1038 2.00000 191 -3.0628 2.00000 192 -3.0550 2.00000 193 -2.9599 2.00000 194 -2.9232 2.00000 195 -2.8831 2.00000 196 -2.8447 2.00000 197 -2.8145 2.00000 198 -2.7808 2.00000 199 -2.7767 2.00000 200 -2.7688 2.00000 201 -2.7220 2.00000 202 -2.6919 2.00000 203 -2.5568 2.00000 204 -2.5245 2.00000 205 -2.5028 2.00000 206 -2.4867 2.00000 207 -2.4831 2.00000 208 -2.4479 2.00000 209 -2.3963 2.00000 210 -2.3597 2.00000 211 -2.3493 2.00000 212 -2.2925 2.00000 213 -2.2522 2.00000 214 -2.2514 2.00000 215 -2.2431 2.00000 216 -2.2147 2.00000 217 -2.1351 2.00000 218 -2.1345 2.00000 219 -1.9958 2.00000 220 -1.9760 2.00000 221 -1.9319 2.00000 222 -1.8646 2.00000 223 -1.8415 2.00000 224 -1.8297 2.00000 225 -1.8297 2.00000 226 -1.7897 2.00000 227 -1.7273 2.00000 228 -1.6776 2.00000 229 -1.6486 2.00000 230 -1.6255 2.00000 231 -1.5911 2.00000 232 -1.5655 2.00000 233 -1.5599 2.00000 234 -1.4864 2.00000 235 -1.4464 2.00000 236 -1.4377 2.00000 237 -1.3990 2.00000 238 -1.3964 2.00000 239 -1.3731 2.00000 240 -1.3453 2.00000 241 -1.3445 2.00000 242 -1.3236 2.00000 243 -1.3103 2.00000 244 -1.2632 2.00000 245 -1.2483 2.00000 246 -1.2273 2.00000 247 -1.2095 2.00000 248 -1.1979 2.00000 249 -1.1564 2.00000 250 -1.1402 2.00000 251 -1.0970 2.00000 252 -1.0681 2.00000 253 -1.0639 2.00000 254 -1.0442 2.00000 255 -1.0260 2.00000 256 -0.9887 2.00000 257 -0.9744 2.00000 258 -0.9602 2.00000 259 -0.9552 2.00000 260 -0.9251 2.00000 261 -0.9251 2.00000 262 -0.9017 2.00000 263 -0.8786 2.00000 264 -0.8552 2.00000 265 -0.8118 2.00000 266 -0.7917 2.00000 267 -0.7751 2.00000 268 -0.7258 2.00000 269 -0.6843 2.00000 270 -0.6843 2.00000 271 -0.6493 2.00000 272 -0.6352 2.00000 273 -0.6293 2.00000 274 -0.6124 2.00000 275 -0.5711 2.00000 276 -0.5587 2.00000 277 -0.5016 2.00000 278 -0.4382 2.00000 279 -0.3711 2.00000 280 -0.3209 2.00000 281 5.2308 0.00000 282 5.3572 0.00000 283 5.3926 0.00000 284 6.0251 0.00000 285 6.4708 0.00000 286 6.6217 0.00000 287 6.8204 0.00000 288 6.8246 0.00000 289 7.0040 0.00000 290 7.0947 0.00000 291 7.1210 0.00000 292 7.1437 0.00000 293 7.1815 0.00000 294 7.3542 0.00000 295 7.3562 0.00000 296 7.3660 0.00000 297 7.3872 0.00000 298 7.4522 0.00000 299 7.5787 0.00000 300 7.5880 0.00000 301 7.6400 0.00000 302 7.6807 0.00000 303 7.7039 0.00000 304 7.7193 0.00000 305 7.7749 0.00000 306 7.8085 0.00000 307 7.8427 0.00000 308 7.8542 0.00000 309 7.8938 0.00000 310 7.8957 0.00000 311 7.9477 0.00000 312 7.9575 0.00000 313 8.0279 0.00000 314 8.0321 0.00000 315 8.1146 0.00000 316 8.1152 0.00000 317 8.1714 0.00000 318 8.1864 0.00000 319 8.2095 0.00000 320 8.2163 0.00000 321 8.2360 0.00000 322 8.2631 0.00000 323 8.3809 0.00000 324 8.3926 0.00000 325 8.4105 0.00000 326 8.4333 0.00000 327 8.4675 0.00000 328 8.4918 0.00000 329 8.5066 0.00000 330 8.5335 0.00000 331 8.5653 0.00000 332 8.6290 0.00000 333 8.7000 0.00000 334 8.7394 0.00000 335 8.7463 0.00000 336 8.7636 0.00000 337 8.7811 0.00000 338 8.8119 0.00000 339 8.8218 0.00000 340 8.8320 0.00000 341 8.8460 0.00000 342 8.9185 0.00000 343 8.9468 0.00000 344 9.0211 0.00000 345 9.0467 0.00000 346 9.0534 0.00000 347 9.0634 0.00000 348 9.1119 0.00000 349 9.1455 0.00000 350 9.2002 0.00000 351 9.2970 0.00000 352 9.3002 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1020 2.00000 2 -28.1020 2.00000 3 -27.6118 2.00000 4 -27.6116 2.00000 5 -27.5523 2.00000 6 -27.5522 2.00000 7 -27.5456 2.00000 8 -27.5455 2.00000 9 -23.5715 2.00000 10 -23.5615 2.00000 11 -23.4966 2.00000 12 -23.4930 2.00000 13 -23.0417 2.00000 14 -23.0368 2.00000 15 -22.9847 2.00000 16 -22.9802 2.00000 17 -19.9275 2.00000 18 -19.9054 2.00000 19 -19.8413 2.00000 20 -19.8351 2.00000 21 -19.8018 2.00000 22 -19.7987 2.00000 23 -19.7695 2.00000 24 -19.7113 2.00000 25 -19.6913 2.00000 26 -19.6792 2.00000 27 -19.6612 2.00000 28 -19.6461 2.00000 29 -19.6353 2.00000 30 -19.6283 2.00000 31 -19.5809 2.00000 32 -19.5744 2.00000 33 -19.5636 2.00000 34 -19.5568 2.00000 35 -19.5517 2.00000 36 -19.4883 2.00000 37 -19.3663 2.00000 38 -19.3494 2.00000 39 -19.3168 2.00000 40 -19.3092 2.00000 41 -19.2994 2.00000 42 -19.2985 2.00000 43 -19.2506 2.00000 44 -19.2389 2.00000 45 -19.2364 2.00000 46 -19.2214 2.00000 47 -19.1954 2.00000 48 -19.1883 2.00000 49 -19.1647 2.00000 50 -19.1486 2.00000 51 -18.8977 2.00000 52 -18.8553 2.00000 53 -18.8361 2.00000 54 -18.8201 2.00000 55 -18.8080 2.00000 56 -18.7919 2.00000 57 -18.7717 2.00000 58 -18.7692 2.00000 59 -18.7442 2.00000 60 -18.7331 2.00000 61 -18.6925 2.00000 62 -18.6770 2.00000 63 -13.4604 2.00000 64 -13.4603 2.00000 65 -13.1371 2.00000 66 -13.1336 2.00000 67 -12.8971 2.00000 68 -12.8937 2.00000 69 -12.7537 2.00000 70 -12.7493 2.00000 71 -11.6247 2.00000 72 -11.6244 2.00000 73 -11.6016 2.00000 74 -11.5998 2.00000 75 -11.5649 2.00000 76 -11.5643 2.00000 77 -11.1711 2.00000 78 -11.1639 2.00000 79 -11.1470 2.00000 80 -11.1410 2.00000 81 -11.1268 2.00000 82 -11.1253 2.00000 83 -11.1183 2.00000 84 -11.1093 2.00000 85 -11.0965 2.00000 86 -11.0919 2.00000 87 -11.0745 2.00000 88 -11.0713 2.00000 89 -11.0470 2.00000 90 -11.0462 2.00000 91 -11.0450 2.00000 92 -11.0426 2.00000 93 -11.0335 2.00000 94 -11.0320 2.00000 95 -9.5645 2.00000 96 -9.3704 2.00000 97 -9.3262 2.00000 98 -9.1461 2.00000 99 -9.0000 2.00000 100 -8.8001 2.00000 101 -8.7926 2.00000 102 -8.6485 2.00000 103 -8.0303 2.00000 104 -7.9851 2.00000 105 -7.8264 2.00000 106 -7.7544 2.00000 107 -7.7472 2.00000 108 -7.7404 2.00000 109 -7.6972 2.00000 110 -7.6873 2.00000 111 -7.5751 2.00000 112 -7.5515 2.00000 113 -7.5300 2.00000 114 -7.5260 2.00000 115 -7.4710 2.00000 116 -7.4462 2.00000 117 -7.4380 2.00000 118 -7.3901 2.00000 119 -7.3493 2.00000 120 -7.3086 2.00000 121 -7.2964 2.00000 122 -7.2570 2.00000 123 -7.1378 2.00000 124 -7.1287 2.00000 125 -7.0508 2.00000 126 -6.9654 2.00000 127 -6.9576 2.00000 128 -6.9467 2.00000 129 -6.7773 2.00000 130 -6.7507 2.00000 131 -6.6798 2.00000 132 -6.6525 2.00000 133 -6.6439 2.00000 134 -6.6020 2.00000 135 -6.5912 2.00000 136 -6.5048 2.00000 137 -6.4503 2.00000 138 -6.3290 2.00000 139 -6.2714 2.00000 140 -6.2582 2.00000 141 -6.2342 2.00000 142 -6.1623 2.00000 143 -6.1421 2.00000 144 -6.0730 2.00000 145 -5.9020 2.00000 146 -5.8850 2.00000 147 -5.7204 2.00000 148 -5.6634 2.00000 149 -5.4365 2.00000 150 -5.3733 2.00000 151 -5.1903 2.00000 152 -5.1858 2.00000 153 -5.0516 2.00000 154 -4.9680 2.00000 155 -4.9391 2.00000 156 -4.8026 2.00000 157 -4.7839 2.00000 158 -4.7781 2.00000 159 -4.6780 2.00000 160 -4.6639 2.00000 161 -4.6163 2.00000 162 -4.5921 2.00000 163 -4.5261 2.00000 164 -4.4344 2.00000 165 -4.3258 2.00000 166 -4.2849 2.00000 167 -4.2270 2.00000 168 -4.1957 2.00000 169 -3.8812 2.00000 170 -3.8663 2.00000 171 -3.8105 2.00000 172 -3.7657 2.00000 173 -3.6731 2.00000 174 -3.6664 2.00000 175 -3.5988 2.00000 176 -3.5450 2.00000 177 -3.4101 2.00000 178 -3.3708 2.00000 179 -3.3357 2.00000 180 -3.3192 2.00000 181 -3.2828 2.00000 182 -3.2714 2.00000 183 -3.2537 2.00000 184 -3.2289 2.00000 185 -3.2100 2.00000 186 -3.1900 2.00000 187 -3.1704 2.00000 188 -3.1690 2.00000 189 -3.1521 2.00000 190 -3.1402 2.00000 191 -3.0599 2.00000 192 -3.0563 2.00000 193 -3.0207 2.00000 194 -3.0148 2.00000 195 -2.8874 2.00000 196 -2.8542 2.00000 197 -2.8506 2.00000 198 -2.8351 2.00000 199 -2.8182 2.00000 200 -2.7605 2.00000 201 -2.7229 2.00000 202 -2.6835 2.00000 203 -2.5737 2.00000 204 -2.5701 2.00000 205 -2.5680 2.00000 206 -2.5552 2.00000 207 -2.4853 2.00000 208 -2.4846 2.00000 209 -2.3670 2.00000 210 -2.3392 2.00000 211 -2.2829 2.00000 212 -2.2787 2.00000 213 -2.2748 2.00000 214 -2.2453 2.00000 215 -2.2251 2.00000 216 -2.2180 2.00000 217 -2.1754 2.00000 218 -2.0882 2.00000 219 -1.9866 2.00000 220 -1.9503 2.00000 221 -1.8672 2.00000 222 -1.8639 2.00000 223 -1.8179 2.00000 224 -1.7977 2.00000 225 -1.7959 2.00000 226 -1.7535 2.00000 227 -1.7506 2.00000 228 -1.6863 2.00000 229 -1.6335 2.00000 230 -1.6146 2.00000 231 -1.5778 2.00000 232 -1.5624 2.00000 233 -1.5555 2.00000 234 -1.5231 2.00000 235 -1.4669 2.00000 236 -1.4643 2.00000 237 -1.4259 2.00000 238 -1.3764 2.00000 239 -1.3641 2.00000 240 -1.3299 2.00000 241 -1.3237 2.00000 242 -1.3084 2.00000 243 -1.2767 2.00000 244 -1.2721 2.00000 245 -1.2691 2.00000 246 -1.2320 2.00000 247 -1.2294 2.00000 248 -1.1998 2.00000 249 -1.1507 2.00000 250 -1.1232 2.00000 251 -1.0996 2.00000 252 -1.0696 2.00000 253 -1.0612 2.00000 254 -1.0567 2.00000 255 -1.0421 2.00000 256 -1.0110 2.00000 257 -0.9902 2.00000 258 -0.9818 2.00000 259 -0.9730 2.00000 260 -0.9681 2.00000 261 -0.8954 2.00000 262 -0.8900 2.00000 263 -0.8897 2.00000 264 -0.8857 2.00000 265 -0.8302 2.00000 266 -0.8246 2.00000 267 -0.7787 2.00000 268 -0.7314 2.00000 269 -0.7225 2.00000 270 -0.6608 2.00000 271 -0.6603 2.00000 272 -0.6396 2.00000 273 -0.6185 2.00000 274 -0.6083 2.00000 275 -0.5755 2.00000 276 -0.5495 2.00000 277 -0.4699 2.00000 278 -0.4599 2.00000 279 -0.3664 2.00000 280 -0.3237 2.00000 281 5.1905 0.00000 282 5.4526 0.00000 283 6.1954 0.00000 284 6.2240 0.00000 285 6.3099 0.00000 286 6.3361 0.00000 287 6.6774 0.00000 288 6.6977 0.00000 289 6.8114 0.00000 290 6.8223 0.00000 291 7.0302 0.00000 292 7.0837 0.00000 293 7.1633 0.00000 294 7.1923 0.00000 295 7.1925 0.00000 296 7.2830 0.00000 297 7.2903 0.00000 298 7.3909 0.00000 299 7.5240 0.00000 300 7.5994 0.00000 301 7.6312 0.00000 302 7.6523 0.00000 303 7.6803 0.00000 304 7.7376 0.00000 305 7.7763 0.00000 306 7.8784 0.00000 307 7.8990 0.00000 308 7.9216 0.00000 309 7.9360 0.00000 310 7.9853 0.00000 311 8.0025 0.00000 312 8.0612 0.00000 313 8.0621 0.00000 314 8.0855 0.00000 315 8.1059 0.00000 316 8.1114 0.00000 317 8.1856 0.00000 318 8.1864 0.00000 319 8.2412 0.00000 320 8.2531 0.00000 321 8.2703 0.00000 322 8.2953 0.00000 323 8.3200 0.00000 324 8.3650 0.00000 325 8.4632 0.00000 326 8.4786 0.00000 327 8.5387 0.00000 328 8.5615 0.00000 329 8.5735 0.00000 330 8.6042 0.00000 331 8.6316 0.00000 332 8.6854 0.00000 333 8.7091 0.00000 334 8.7354 0.00000 335 8.7456 0.00000 336 8.7474 0.00000 337 8.8384 0.00000 338 8.8851 0.00000 339 8.9189 0.00000 340 8.9523 0.00000 341 8.9858 0.00000 342 8.9943 0.00000 343 9.0089 0.00000 344 9.0214 0.00000 345 9.0323 0.00000 346 9.1214 0.00000 347 9.1384 0.00000 348 9.1586 0.00000 349 9.1730 0.00000 350 9.2003 0.00000 351 9.2172 0.00000 352 9.2644 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1020 2.00000 2 -28.1020 2.00000 3 -27.6117 2.00000 4 -27.6117 2.00000 5 -27.5523 2.00000 6 -27.5523 2.00000 7 -27.5456 2.00000 8 -27.5456 2.00000 9 -23.5708 2.00000 10 -23.5624 2.00000 11 -23.4975 2.00000 12 -23.4921 2.00000 13 -23.0423 2.00000 14 -23.0362 2.00000 15 -22.9841 2.00000 16 -22.9809 2.00000 17 -19.9230 2.00000 18 -19.9109 2.00000 19 -19.8390 2.00000 20 -19.8347 2.00000 21 -19.8026 2.00000 22 -19.8024 2.00000 23 -19.7640 2.00000 24 -19.7233 2.00000 25 -19.6862 2.00000 26 -19.6741 2.00000 27 -19.6588 2.00000 28 -19.6473 2.00000 29 -19.6338 2.00000 30 -19.6321 2.00000 31 -19.5882 2.00000 32 -19.5719 2.00000 33 -19.5596 2.00000 34 -19.5592 2.00000 35 -19.5512 2.00000 36 -19.4881 2.00000 37 -19.3649 2.00000 38 -19.3502 2.00000 39 -19.3181 2.00000 40 -19.3054 2.00000 41 -19.3028 2.00000 42 -19.2972 2.00000 43 -19.2456 2.00000 44 -19.2431 2.00000 45 -19.2384 2.00000 46 -19.2254 2.00000 47 -19.1904 2.00000 48 -19.1887 2.00000 49 -19.1613 2.00000 50 -19.1524 2.00000 51 -18.8983 2.00000 52 -18.8553 2.00000 53 -18.8362 2.00000 54 -18.8206 2.00000 55 -18.8082 2.00000 56 -18.7912 2.00000 57 -18.7709 2.00000 58 -18.7693 2.00000 59 -18.7447 2.00000 60 -18.7333 2.00000 61 -18.6928 2.00000 62 -18.6770 2.00000 63 -13.4610 2.00000 64 -13.4597 2.00000 65 -13.1371 2.00000 66 -13.1334 2.00000 67 -12.8957 2.00000 68 -12.8952 2.00000 69 -12.7515 2.00000 70 -12.7513 2.00000 71 -11.6250 2.00000 72 -11.6245 2.00000 73 -11.6011 2.00000 74 -11.6003 2.00000 75 -11.5647 2.00000 76 -11.5645 2.00000 77 -11.1681 2.00000 78 -11.1680 2.00000 79 -11.1448 2.00000 80 -11.1444 2.00000 81 -11.1225 2.00000 82 -11.1217 2.00000 83 -11.1186 2.00000 84 -11.1174 2.00000 85 -11.0929 2.00000 86 -11.0928 2.00000 87 -11.0733 2.00000 88 -11.0731 2.00000 89 -11.0462 2.00000 90 -11.0459 2.00000 91 -11.0446 2.00000 92 -11.0445 2.00000 93 -11.0327 2.00000 94 -11.0325 2.00000 95 -9.5639 2.00000 96 -9.3709 2.00000 97 -9.3268 2.00000 98 -9.1471 2.00000 99 -8.9908 2.00000 100 -8.8105 2.00000 101 -8.7937 2.00000 102 -8.6451 2.00000 103 -8.0126 2.00000 104 -7.9985 2.00000 105 -7.8223 2.00000 106 -7.7715 2.00000 107 -7.7518 2.00000 108 -7.7180 2.00000 109 -7.6862 2.00000 110 -7.6459 2.00000 111 -7.6366 2.00000 112 -7.5839 2.00000 113 -7.5341 2.00000 114 -7.5216 2.00000 115 -7.4673 2.00000 116 -7.4278 2.00000 117 -7.4249 2.00000 118 -7.3947 2.00000 119 -7.3477 2.00000 120 -7.3276 2.00000 121 -7.2808 2.00000 122 -7.2467 2.00000 123 -7.1435 2.00000 124 -7.1220 2.00000 125 -7.0739 2.00000 126 -6.9496 2.00000 127 -6.9403 2.00000 128 -6.9294 2.00000 129 -6.8209 2.00000 130 -6.7529 2.00000 131 -6.7051 2.00000 132 -6.6653 2.00000 133 -6.6368 2.00000 134 -6.5832 2.00000 135 -6.5773 2.00000 136 -6.5141 2.00000 137 -6.4305 2.00000 138 -6.3016 2.00000 139 -6.2966 2.00000 140 -6.2534 2.00000 141 -6.2397 2.00000 142 -6.1581 2.00000 143 -6.1542 2.00000 144 -6.0727 2.00000 145 -5.9028 2.00000 146 -5.8847 2.00000 147 -5.7010 2.00000 148 -5.6840 2.00000 149 -5.4073 2.00000 150 -5.3831 2.00000 151 -5.2173 2.00000 152 -5.1891 2.00000 153 -5.0259 2.00000 154 -5.0153 2.00000 155 -4.8690 2.00000 156 -4.8304 2.00000 157 -4.7726 2.00000 158 -4.7288 2.00000 159 -4.7280 2.00000 160 -4.6800 2.00000 161 -4.6133 2.00000 162 -4.5881 2.00000 163 -4.4950 2.00000 164 -4.4809 2.00000 165 -4.3251 2.00000 166 -4.2906 2.00000 167 -4.2354 2.00000 168 -4.1892 2.00000 169 -3.8906 2.00000 170 -3.8631 2.00000 171 -3.8141 2.00000 172 -3.7570 2.00000 173 -3.6712 2.00000 174 -3.6653 2.00000 175 -3.5906 2.00000 176 -3.5363 2.00000 177 -3.3988 2.00000 178 -3.3970 2.00000 179 -3.3305 2.00000 180 -3.3260 2.00000 181 -3.3022 2.00000 182 -3.2746 2.00000 183 -3.2537 2.00000 184 -3.2291 2.00000 185 -3.2258 2.00000 186 -3.1803 2.00000 187 -3.1683 2.00000 188 -3.1483 2.00000 189 -3.1237 2.00000 190 -3.1237 2.00000 191 -3.0814 2.00000 192 -3.0365 2.00000 193 -3.0281 2.00000 194 -3.0156 2.00000 195 -2.8880 2.00000 196 -2.8464 2.00000 197 -2.8263 2.00000 198 -2.8246 2.00000 199 -2.7967 2.00000 200 -2.7847 2.00000 201 -2.7282 2.00000 202 -2.7243 2.00000 203 -2.5805 2.00000 204 -2.5761 2.00000 205 -2.5642 2.00000 206 -2.5582 2.00000 207 -2.4854 2.00000 208 -2.4814 2.00000 209 -2.3406 2.00000 210 -2.3117 2.00000 211 -2.3029 2.00000 212 -2.2974 2.00000 213 -2.2642 2.00000 214 -2.2372 2.00000 215 -2.2340 2.00000 216 -2.2326 2.00000 217 -2.1711 2.00000 218 -2.1057 2.00000 219 -1.9947 2.00000 220 -1.9501 2.00000 221 -1.8713 2.00000 222 -1.8484 2.00000 223 -1.8357 2.00000 224 -1.8088 2.00000 225 -1.7877 2.00000 226 -1.7527 2.00000 227 -1.7401 2.00000 228 -1.7055 2.00000 229 -1.6338 2.00000 230 -1.6263 2.00000 231 -1.5755 2.00000 232 -1.5626 2.00000 233 -1.5259 2.00000 234 -1.5124 2.00000 235 -1.4743 2.00000 236 -1.4553 2.00000 237 -1.4247 2.00000 238 -1.3757 2.00000 239 -1.3562 2.00000 240 -1.3499 2.00000 241 -1.3376 2.00000 242 -1.2949 2.00000 243 -1.2720 2.00000 244 -1.2689 2.00000 245 -1.2680 2.00000 246 -1.2395 2.00000 247 -1.2173 2.00000 248 -1.1907 2.00000 249 -1.1857 2.00000 250 -1.1091 2.00000 251 -1.1044 2.00000 252 -1.0948 2.00000 253 -1.0503 2.00000 254 -1.0433 2.00000 255 -1.0417 2.00000 256 -1.0232 2.00000 257 -1.0061 2.00000 258 -0.9605 2.00000 259 -0.9603 2.00000 260 -0.9446 2.00000 261 -0.9151 2.00000 262 -0.9063 2.00000 263 -0.8911 2.00000 264 -0.8871 2.00000 265 -0.8070 2.00000 266 -0.8065 2.00000 267 -0.7799 2.00000 268 -0.7267 2.00000 269 -0.7177 2.00000 270 -0.6626 2.00000 271 -0.6595 2.00000 272 -0.6409 2.00000 273 -0.6320 2.00000 274 -0.6184 2.00000 275 -0.5681 2.00000 276 -0.5625 2.00000 277 -0.5178 2.00000 278 -0.3907 2.00000 279 -0.3713 2.00000 280 -0.3493 2.00000 281 5.3814 0.00000 282 5.6491 0.00000 283 5.7530 0.00000 284 5.8859 0.00000 285 6.4148 0.00000 286 6.4496 0.00000 287 6.5888 0.00000 288 6.6384 0.00000 289 6.8539 0.00000 290 6.9140 0.00000 291 7.0493 0.00000 292 7.1258 0.00000 293 7.1886 0.00000 294 7.2111 0.00000 295 7.2471 0.00000 296 7.3668 0.00000 297 7.4095 0.00000 298 7.4706 0.00000 299 7.4967 0.00000 300 7.5754 0.00000 301 7.5969 0.00000 302 7.6590 0.00000 303 7.7072 0.00000 304 7.7662 0.00000 305 7.8366 0.00000 306 7.8532 0.00000 307 7.8700 0.00000 308 7.8801 0.00000 309 7.9327 0.00000 310 7.9440 0.00000 311 7.9679 0.00000 312 7.9700 0.00000 313 8.0608 0.00000 314 8.0730 0.00000 315 8.1029 0.00000 316 8.1085 0.00000 317 8.1341 0.00000 318 8.1472 0.00000 319 8.2490 0.00000 320 8.2739 0.00000 321 8.3340 0.00000 322 8.3501 0.00000 323 8.3772 0.00000 324 8.3803 0.00000 325 8.3998 0.00000 326 8.4657 0.00000 327 8.5060 0.00000 328 8.5259 0.00000 329 8.5814 0.00000 330 8.5855 0.00000 331 8.6112 0.00000 332 8.6301 0.00000 333 8.6791 0.00000 334 8.7231 0.00000 335 8.7267 0.00000 336 8.7610 0.00000 337 8.8298 0.00000 338 8.8460 0.00000 339 8.9240 0.00000 340 8.9417 0.00000 341 8.9598 0.00000 342 9.0077 0.00000 343 9.0194 0.00000 344 9.0297 0.00000 345 9.0817 0.00000 346 9.1051 0.00000 347 9.1237 0.00000 348 9.1294 0.00000 349 9.2195 0.00000 350 9.2243 0.00000 351 9.2393 0.00000 352 9.2862 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1020 2.00000 2 -28.1020 2.00000 3 -27.6118 2.00000 4 -27.6116 2.00000 5 -27.5523 2.00000 6 -27.5522 2.00000 7 -27.5456 2.00000 8 -27.5455 2.00000 9 -23.5700 2.00000 10 -23.5631 2.00000 11 -23.4984 2.00000 12 -23.4913 2.00000 13 -23.0429 2.00000 14 -23.0356 2.00000 15 -22.9836 2.00000 16 -22.9815 2.00000 17 -19.9291 2.00000 18 -19.9027 2.00000 19 -19.8388 2.00000 20 -19.8346 2.00000 21 -19.8081 2.00000 22 -19.7992 2.00000 23 -19.7589 2.00000 24 -19.7327 2.00000 25 -19.6843 2.00000 26 -19.6641 2.00000 27 -19.6593 2.00000 28 -19.6556 2.00000 29 -19.6339 2.00000 30 -19.6333 2.00000 31 -19.5859 2.00000 32 -19.5700 2.00000 33 -19.5599 2.00000 34 -19.5591 2.00000 35 -19.5539 2.00000 36 -19.4878 2.00000 37 -19.3624 2.00000 38 -19.3511 2.00000 39 -19.3208 2.00000 40 -19.3052 2.00000 41 -19.3006 2.00000 42 -19.2973 2.00000 43 -19.2455 2.00000 44 -19.2395 2.00000 45 -19.2384 2.00000 46 -19.2334 2.00000 47 -19.1915 2.00000 48 -19.1818 2.00000 49 -19.1593 2.00000 50 -19.1565 2.00000 51 -18.8976 2.00000 52 -18.8563 2.00000 53 -18.8362 2.00000 54 -18.8212 2.00000 55 -18.8083 2.00000 56 -18.7904 2.00000 57 -18.7702 2.00000 58 -18.7693 2.00000 59 -18.7448 2.00000 60 -18.7335 2.00000 61 -18.6932 2.00000 62 -18.6769 2.00000 63 -13.4618 2.00000 64 -13.4590 2.00000 65 -13.1372 2.00000 66 -13.1332 2.00000 67 -12.8967 2.00000 68 -12.8941 2.00000 69 -12.7536 2.00000 70 -12.7491 2.00000 71 -11.6253 2.00000 72 -11.6245 2.00000 73 -11.6025 2.00000 74 -11.5990 2.00000 75 -11.5648 2.00000 76 -11.5644 2.00000 77 -11.1709 2.00000 78 -11.1641 2.00000 79 -11.1475 2.00000 80 -11.1405 2.00000 81 -11.1262 2.00000 82 -11.1262 2.00000 83 -11.1176 2.00000 84 -11.1108 2.00000 85 -11.0974 2.00000 86 -11.0914 2.00000 87 -11.0747 2.00000 88 -11.0709 2.00000 89 -11.0474 2.00000 90 -11.0471 2.00000 91 -11.0446 2.00000 92 -11.0422 2.00000 93 -11.0334 2.00000 94 -11.0317 2.00000 95 -9.5600 2.00000 96 -9.3753 2.00000 97 -9.3266 2.00000 98 -9.1485 2.00000 99 -8.9839 2.00000 100 -8.8122 2.00000 101 -8.8026 2.00000 102 -8.6402 2.00000 103 -8.0252 2.00000 104 -7.9652 2.00000 105 -7.8232 2.00000 106 -7.8034 2.00000 107 -7.7495 2.00000 108 -7.7093 2.00000 109 -7.6853 2.00000 110 -7.6768 2.00000 111 -7.5986 2.00000 112 -7.5618 2.00000 113 -7.5519 2.00000 114 -7.5001 2.00000 115 -7.4712 2.00000 116 -7.4448 2.00000 117 -7.4287 2.00000 118 -7.4095 2.00000 119 -7.3574 2.00000 120 -7.3219 2.00000 121 -7.2918 2.00000 122 -7.2150 2.00000 123 -7.1658 2.00000 124 -7.1290 2.00000 125 -7.0452 2.00000 126 -6.9435 2.00000 127 -6.9388 2.00000 128 -6.9296 2.00000 129 -6.8377 2.00000 130 -6.7595 2.00000 131 -6.6999 2.00000 132 -6.6693 2.00000 133 -6.6565 2.00000 134 -6.5928 2.00000 135 -6.5556 2.00000 136 -6.5074 2.00000 137 -6.4207 2.00000 138 -6.3047 2.00000 139 -6.2888 2.00000 140 -6.2554 2.00000 141 -6.2386 2.00000 142 -6.1836 2.00000 143 -6.1345 2.00000 144 -6.0713 2.00000 145 -5.9200 2.00000 146 -5.8612 2.00000 147 -5.7112 2.00000 148 -5.6884 2.00000 149 -5.4215 2.00000 150 -5.3317 2.00000 151 -5.2494 2.00000 152 -5.1847 2.00000 153 -5.0539 2.00000 154 -5.0015 2.00000 155 -4.9038 2.00000 156 -4.7872 2.00000 157 -4.7481 2.00000 158 -4.7293 2.00000 159 -4.7132 2.00000 160 -4.6956 2.00000 161 -4.6184 2.00000 162 -4.5836 2.00000 163 -4.5450 2.00000 164 -4.4607 2.00000 165 -4.3174 2.00000 166 -4.2998 2.00000 167 -4.2363 2.00000 168 -4.1919 2.00000 169 -3.8937 2.00000 170 -3.8580 2.00000 171 -3.8210 2.00000 172 -3.7528 2.00000 173 -3.6795 2.00000 174 -3.6685 2.00000 175 -3.5437 2.00000 176 -3.5312 2.00000 177 -3.4228 2.00000 178 -3.3979 2.00000 179 -3.3332 2.00000 180 -3.3078 2.00000 181 -3.2978 2.00000 182 -3.2875 2.00000 183 -3.2703 2.00000 184 -3.2286 2.00000 185 -3.2132 2.00000 186 -3.1787 2.00000 187 -3.1496 2.00000 188 -3.1356 2.00000 189 -3.1247 2.00000 190 -3.1191 2.00000 191 -3.0788 2.00000 192 -3.0655 2.00000 193 -3.0555 2.00000 194 -3.0115 2.00000 195 -2.8870 2.00000 196 -2.8783 2.00000 197 -2.8307 2.00000 198 -2.7842 2.00000 199 -2.7803 2.00000 200 -2.7704 2.00000 201 -2.7313 2.00000 202 -2.7235 2.00000 203 -2.5928 2.00000 204 -2.5787 2.00000 205 -2.5632 2.00000 206 -2.5531 2.00000 207 -2.4740 2.00000 208 -2.4734 2.00000 209 -2.3855 2.00000 210 -2.3046 2.00000 211 -2.3041 2.00000 212 -2.2740 2.00000 213 -2.2618 2.00000 214 -2.2524 2.00000 215 -2.2450 2.00000 216 -2.2131 2.00000 217 -2.1542 2.00000 218 -2.1218 2.00000 219 -2.0029 2.00000 220 -1.9487 2.00000 221 -1.8750 2.00000 222 -1.8469 2.00000 223 -1.8417 2.00000 224 -1.8298 2.00000 225 -1.7813 2.00000 226 -1.7517 2.00000 227 -1.7325 2.00000 228 -1.7243 2.00000 229 -1.6299 2.00000 230 -1.6031 2.00000 231 -1.5765 2.00000 232 -1.5754 2.00000 233 -1.5332 2.00000 234 -1.4915 2.00000 235 -1.4597 2.00000 236 -1.4332 2.00000 237 -1.4304 2.00000 238 -1.3891 2.00000 239 -1.3865 2.00000 240 -1.3392 2.00000 241 -1.3293 2.00000 242 -1.3219 2.00000 243 -1.3205 2.00000 244 -1.2908 2.00000 245 -1.2468 2.00000 246 -1.2414 2.00000 247 -1.2207 2.00000 248 -1.1670 2.00000 249 -1.1608 2.00000 250 -1.1265 2.00000 251 -1.0888 2.00000 252 -1.0667 2.00000 253 -1.0632 2.00000 254 -1.0538 2.00000 255 -1.0194 2.00000 256 -0.9902 2.00000 257 -0.9895 2.00000 258 -0.9753 2.00000 259 -0.9601 2.00000 260 -0.9433 2.00000 261 -0.9399 2.00000 262 -0.9181 2.00000 263 -0.9014 2.00000 264 -0.8882 2.00000 265 -0.8126 2.00000 266 -0.7869 2.00000 267 -0.7768 2.00000 268 -0.7247 2.00000 269 -0.7041 2.00000 270 -0.6833 2.00000 271 -0.6581 2.00000 272 -0.6407 2.00000 273 -0.6368 2.00000 274 -0.6170 2.00000 275 -0.5763 2.00000 276 -0.5549 2.00000 277 -0.5111 2.00000 278 -0.4377 2.00000 279 -0.3608 2.00000 280 -0.3222 2.00000 281 5.4841 0.00000 282 5.6812 0.00000 283 5.8914 0.00000 284 5.8988 0.00000 285 6.1237 0.00000 286 6.1944 0.00000 287 6.3930 0.00000 288 6.7757 0.00000 289 6.9362 0.00000 290 6.9610 0.00000 291 7.1563 0.00000 292 7.1876 0.00000 293 7.2020 0.00000 294 7.2045 0.00000 295 7.3249 0.00000 296 7.3480 0.00000 297 7.4111 0.00000 298 7.4468 0.00000 299 7.5802 0.00000 300 7.5933 0.00000 301 7.6450 0.00000 302 7.6663 0.00000 303 7.7140 0.00000 304 7.7463 0.00000 305 7.7829 0.00000 306 7.8192 0.00000 307 7.8806 0.00000 308 7.8834 0.00000 309 7.9026 0.00000 310 7.9396 0.00000 311 7.9756 0.00000 312 8.0210 0.00000 313 8.0278 0.00000 314 8.0863 0.00000 315 8.1107 0.00000 316 8.1268 0.00000 317 8.1316 0.00000 318 8.1754 0.00000 319 8.2032 0.00000 320 8.2671 0.00000 321 8.2796 0.00000 322 8.3065 0.00000 323 8.3110 0.00000 324 8.3963 0.00000 325 8.4067 0.00000 326 8.4257 0.00000 327 8.5023 0.00000 328 8.5251 0.00000 329 8.5587 0.00000 330 8.6626 0.00000 331 8.6715 0.00000 332 8.6754 0.00000 333 8.7101 0.00000 334 8.7401 0.00000 335 8.7417 0.00000 336 8.8131 0.00000 337 8.8258 0.00000 338 8.8498 0.00000 339 8.8757 0.00000 340 8.9446 0.00000 341 8.9452 0.00000 342 8.9776 0.00000 343 8.9839 0.00000 344 9.0429 0.00000 345 9.0599 0.00000 346 9.0938 0.00000 347 9.1291 0.00000 348 9.1830 0.00000 349 9.2292 0.00000 350 9.2293 0.00000 351 9.2536 0.00000 352 9.2541 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.125 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.125 -2.143 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.756 0.000 -0.000 -16.510 0.000 -0.000 -0.001 -0.002 0.000 -16.758 0.001 0.000 -16.511 0.001 -0.002 -0.002 -0.000 0.001 -16.759 -0.000 0.001 -16.512 -0.000 -0.000 -16.510 0.000 -0.000 -16.259 0.000 -0.000 -0.001 -0.001 0.000 -16.511 0.001 0.000 -16.260 0.001 -0.001 -0.002 -0.000 0.001 -16.512 -0.000 0.001 -16.262 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.031 0.000 0.020 0.031 0.000 0.000 -0.000 -0.001 0.001 -0.006 0.217 0.000 0.095 0.037 0.000 -0.082 -0.020 0.000 0.000 0.003 0.000 -0.002 0.000 0.000 3.339 0.000 0.000 -1.312 0.000 0.000 0.032 0.015 0.000 0.000 0.000 -0.020 0.095 0.000 3.324 0.030 0.000 -1.313 -0.019 0.000 0.000 0.036 -0.015 -0.011 -0.031 0.037 0.000 0.030 3.172 0.000 -0.019 -1.175 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 -1.312 0.000 0.000 1.297 0.000 0.000 -0.025 -0.013 0.000 0.000 0.000 0.020 -0.082 0.000 -1.313 -0.019 0.000 1.312 0.008 0.000 0.000 -0.029 0.016 0.010 0.031 -0.020 0.000 -0.019 -1.175 0.000 0.008 1.187 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.032 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 -0.000 0.003 0.000 0.036 -0.024 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.015 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.011 0.000 0.000 0.010 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2986250 Edisp (eV): -12.58895 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.66523 1156.66523 1156.66523 Ewald -5224.53605 -8180.54705 -7478.03731 0.00000 -0.00000 423.68964 Hartree 5993.23220 3903.26451 4287.83474 -0.00001 -0.00001 288.70679 E(xc) -2509.84713 -2513.72081 -2512.03876 0.00014 0.00002 1.20187 Local -9053.48480 -4185.92056 -5134.39980 0.00177 0.00003 -686.52426 n-local -688.18856 -695.95924 -691.40046 -0.01471 0.00055 -0.99578 augment 157.50406 168.54146 158.34287 -0.00174 0.00015 -1.07204 Kinetic 10182.64946 10361.93649 10226.75032 0.06215 -0.00042 -25.52293 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87406 -14.46485 -13.72287 0.00000 0.00000 0.39072 ------------------------------------------------------------------------------------- Total 0.12035 -0.20482 -0.00602 0.00000 0.00000 -0.12598 in kB 0.12917 -0.21982 -0.00646 0.00000 0.00000 -0.13521 external pressure = -0.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.85 direct lattice vectors reciprocal lattice vectors 19.670512150 0.000000000 -0.075954684 0.050855072 -0.062298636 0.004546283 9.835256075 8.025857946 -0.037977342 0.000000000 0.124597271 0.000000000 -0.845634071 0.000000000 9.459327687 0.000408346 0.000000000 0.105752263 length of vectors 19.670658793 12.694412161 9.497050978 0.080548290 0.124597271 0.105753052 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.161E-05 0.544E+02 0.130E+03 0.725E-11 -.549E+02 0.728E+00 0.271E-19 0.559E+00 -.201E-02 0.680E-07 -.137E-02 0.131E+03 -.161E-05 -.544E+02 -.130E+03 -.637E-11 0.549E+02 -.728E+00 -.271E-19 -.559E+00 0.201E-02 -.680E-07 0.137E-02 -.133E+03 -.302E-06 0.509E+02 0.132E+03 0.115E-10 -.514E+02 0.111E+01 0.000E+00 0.495E+00 0.327E-02 -.253E-06 -.921E-03 0.133E+03 0.302E-06 -.509E+02 -.132E+03 -.125E-10 0.514E+02 -.111E+01 0.000E+00 -.495E+00 -.327E-02 0.253E-06 0.921E-03 -.326E+02 -.766E+02 -.639E+02 0.322E+02 0.760E+02 0.646E+02 0.416E+00 0.598E+00 -.588E+00 0.295E-02 0.108E-02 0.276E-02 0.326E+02 -.766E+02 0.639E+02 -.322E+02 0.760E+02 -.646E+02 -.416E+00 0.598E+00 0.588E+00 -.295E-02 0.108E-02 -.276E-02 0.326E+02 0.766E+02 0.639E+02 -.322E+02 -.760E+02 -.646E+02 -.416E+00 -.598E+00 0.588E+00 -.295E-02 -.108E-02 -.276E-02 -.326E+02 0.766E+02 -.639E+02 0.322E+02 -.760E+02 0.646E+02 0.416E+00 -.598E+00 -.588E+00 0.295E-02 -.108E-02 0.276E-02 -.755E-12 0.457E-13 -.199E-11 0.937E-12 -.287E-12 -.150E-12 0.341E-27 0.000E+00 0.000E+00 -.185E-11 -.285E-12 0.447E-12 -.306E-14 0.123E-12 0.451E-13 -.860E-12 -.770E-12 -.365E-11 -.283E-26 0.000E+00 0.808E-27 0.418E-12 0.272E-12 -.127E-11 -.402E-13 -.718E-13 -.325E-14 -.126E-11 0.274E-12 -.437E-12 0.303E-27 0.000E+00 0.000E+00 0.146E-11 -.127E-12 -.499E-12 -.423E-12 -.292E-12 0.187E-11 -.950E-12 0.186E-12 0.772E-12 -.202E-27 0.000E+00 0.000E+00 0.126E-11 0.127E-11 -.298E-12 -.152E+01 0.512E+01 0.761E+01 0.147E+01 -.503E+01 -.836E+01 0.532E-01 -.592E-01 0.733E+00 0.545E-03 0.599E-03 -.489E-03 0.152E+01 0.512E+01 -.761E+01 -.147E+01 -.503E+01 0.836E+01 -.532E-01 -.592E-01 -.733E+00 -.545E-03 0.599E-03 0.489E-03 0.152E+01 -.512E+01 -.761E+01 -.147E+01 0.503E+01 0.836E+01 -.532E-01 0.592E-01 -.733E+00 -.545E-03 -.599E-03 0.489E-03 -.152E+01 -.512E+01 0.761E+01 0.147E+01 0.503E+01 -.836E+01 0.532E-01 0.592E-01 0.733E+00 0.545E-03 -.599E-03 -.489E-03 -.643E+02 -.629E+01 -.116E+01 0.634E+02 0.479E+01 0.250E+01 0.870E+00 0.148E+01 -.135E+01 0.426E-02 0.604E-02 -.323E-02 0.643E+02 -.629E+01 0.116E+01 -.634E+02 0.479E+01 -.250E+01 -.870E+00 0.148E+01 0.135E+01 -.426E-02 0.604E-02 0.323E-02 0.643E+02 0.629E+01 0.116E+01 -.634E+02 -.479E+01 -.250E+01 -.870E+00 -.148E+01 0.135E+01 -.426E-02 -.604E-02 0.323E-02 -.643E+02 0.629E+01 -.116E+01 0.634E+02 -.479E+01 0.250E+01 0.870E+00 -.148E+01 -.135E+01 0.426E-02 -.604E-02 -.323E-02 0.390E+02 0.584E+01 0.709E+01 -.411E+02 -.571E+01 -.640E+01 0.218E+01 -.107E+00 -.690E+00 -.495E-02 -.205E-02 -.779E-03 -.390E+02 0.584E+01 -.709E+01 0.411E+02 -.571E+01 0.640E+01 -.218E+01 -.107E+00 0.690E+00 0.495E-02 -.205E-02 0.779E-03 -.390E+02 -.584E+01 -.709E+01 0.411E+02 0.571E+01 0.640E+01 -.218E+01 0.107E+00 0.690E+00 0.495E-02 0.205E-02 0.779E-03 0.390E+02 -.584E+01 0.709E+01 -.411E+02 0.571E+01 -.640E+01 0.218E+01 0.107E+00 -.690E+00 -.495E-02 0.205E-02 -.779E-03 0.282E+02 -.506E-05 -.575E+02 -.287E+02 0.605E-11 0.577E+02 0.489E+00 0.000E+00 -.254E+00 0.300E-02 -.560E-06 -.887E-03 -.282E+02 0.506E-05 0.575E+02 0.287E+02 -.617E-11 -.577E+02 -.489E+00 0.000E+00 0.254E+00 -.300E-02 0.560E-06 0.887E-03 0.150E+02 -.233E-05 0.831E+02 -.151E+02 0.149E-11 -.837E+02 0.127E+00 0.000E+00 0.612E+00 0.241E-03 -.132E-06 -.122E-03 -.150E+02 0.233E-05 -.831E+02 0.151E+02 -.228E-11 0.837E+02 -.127E+00 0.000E+00 -.612E+00 -.241E-03 0.132E-06 0.122E-03 0.226E+02 -.831E+02 0.314E+02 -.228E+02 0.833E+02 -.318E+02 0.273E+00 -.173E+00 0.394E+00 -.282E-03 0.199E-02 -.193E-03 -.226E+02 -.831E+02 -.314E+02 0.228E+02 0.833E+02 0.318E+02 -.273E+00 -.173E+00 -.394E+00 0.282E-03 0.199E-02 0.193E-03 -.226E+02 0.831E+02 -.314E+02 0.228E+02 -.833E+02 0.318E+02 -.273E+00 0.173E+00 -.394E+00 0.282E-03 -.199E-02 0.193E-03 0.226E+02 0.831E+02 0.314E+02 -.228E+02 -.833E+02 -.318E+02 0.273E+00 0.173E+00 0.394E+00 -.282E-03 -.199E-02 -.193E-03 0.312E+02 -.205E+03 0.101E+03 -.414E+02 0.240E+03 -.121E+03 0.103E+02 -.348E+02 0.197E+02 0.746E-03 0.328E-02 0.649E-03 -.312E+02 -.205E+03 -.101E+03 0.414E+02 0.240E+03 0.121E+03 -.103E+02 -.348E+02 -.197E+02 -.747E-03 0.328E-02 -.650E-03 -.312E+02 0.205E+03 -.101E+03 0.414E+02 -.240E+03 0.121E+03 -.103E+02 0.348E+02 -.197E+02 -.746E-03 -.328E-02 -.649E-03 0.312E+02 0.205E+03 0.101E+03 -.414E+02 -.240E+03 -.121E+03 0.103E+02 0.348E+02 0.197E+02 0.747E-03 -.328E-02 0.650E-03 -.352E+01 0.218E+03 0.126E+03 -.610E+01 -.252E+03 -.148E+03 0.965E+01 0.345E+02 0.224E+02 0.166E-02 0.236E-02 0.211E-02 0.352E+01 0.218E+03 -.126E+03 0.610E+01 -.252E+03 0.148E+03 -.965E+01 0.345E+02 -.224E+02 -.166E-02 0.236E-02 -.211E-02 0.352E+01 -.218E+03 -.126E+03 0.610E+01 0.252E+03 0.148E+03 -.965E+01 -.345E+02 -.224E+02 -.166E-02 -.236E-02 -.211E-02 -.352E+01 -.218E+03 0.126E+03 -.610E+01 0.252E+03 -.148E+03 0.965E+01 -.345E+02 0.224E+02 0.166E-02 -.236E-02 0.211E-02 0.275E+02 -.722E+01 -.250E+03 -.419E+02 0.728E+01 0.292E+03 0.145E+02 -.679E-01 -.421E+02 0.299E-02 0.259E-02 -.286E-02 -.275E+02 -.722E+01 0.250E+03 0.419E+02 0.728E+01 -.292E+03 -.145E+02 -.679E-01 0.421E+02 -.299E-02 0.258E-02 0.286E-02 -.275E+02 0.722E+01 0.250E+03 0.419E+02 -.728E+01 -.292E+03 -.145E+02 0.679E-01 0.421E+02 -.299E-02 -.259E-02 0.286E-02 0.275E+02 0.722E+01 -.250E+03 -.419E+02 -.728E+01 0.292E+03 0.145E+02 0.679E-01 -.421E+02 0.299E-02 -.258E-02 -.286E-02 -.190E+02 -.205E+03 0.112E+03 0.111E+02 0.239E+03 -.131E+03 0.802E+01 -.340E+02 0.182E+02 0.108E-02 0.379E-02 -.470E-03 0.190E+02 -.205E+03 -.112E+03 -.111E+02 0.239E+03 0.131E+03 -.802E+01 -.340E+02 -.182E+02 -.108E-02 0.379E-02 0.471E-03 0.190E+02 0.205E+03 -.112E+03 -.111E+02 -.239E+03 0.131E+03 -.802E+01 0.340E+02 -.182E+02 -.108E-02 -.379E-02 0.470E-03 -.190E+02 0.205E+03 0.112E+03 0.111E+02 -.239E+03 -.131E+03 0.802E+01 0.340E+02 0.182E+02 0.108E-02 -.379E-02 -.471E-03 0.246E+02 0.199E+03 0.108E+03 -.356E+02 -.233E+03 -.126E+03 0.111E+02 0.342E+02 0.183E+02 0.337E-03 -.356E-02 -.230E-02 -.246E+02 0.199E+03 -.108E+03 0.356E+02 -.233E+03 0.126E+03 -.111E+02 0.342E+02 -.183E+02 -.338E-03 -.356E-02 0.230E-02 -.246E+02 -.199E+03 -.108E+03 0.356E+02 0.233E+03 0.126E+03 -.111E+02 -.342E+02 -.183E+02 -.337E-03 0.356E-02 0.230E-02 0.246E+02 -.199E+03 0.108E+03 -.356E+02 0.233E+03 -.126E+03 0.111E+02 -.342E+02 0.183E+02 0.338E-03 0.356E-02 -.230E-02 0.390E+02 0.423E+01 -.212E+03 -.505E+02 -.240E+01 0.250E+03 0.115E+02 -.184E+01 -.378E+02 0.286E-02 0.171E-02 0.121E-02 -.390E+02 0.423E+01 0.212E+03 0.505E+02 -.240E+01 -.250E+03 -.115E+02 -.184E+01 0.378E+02 -.286E-02 0.171E-02 -.121E-02 -.390E+02 -.423E+01 0.212E+03 0.505E+02 0.240E+01 -.250E+03 -.115E+02 0.184E+01 0.378E+02 -.286E-02 -.171E-02 -.121E-02 0.390E+02 -.423E+01 -.212E+03 -.505E+02 0.240E+01 0.250E+03 0.115E+02 0.184E+01 -.378E+02 0.286E-02 -.171E-02 0.121E-02 -.252E+03 -.479E+02 -.864E+01 0.292E+03 0.539E+02 0.117E+02 -.408E+02 -.596E+01 -.312E+01 0.774E-03 0.107E-02 0.102E-02 0.252E+03 -.479E+02 0.864E+01 -.292E+03 0.539E+02 -.117E+02 0.408E+02 -.596E+01 0.312E+01 -.774E-03 0.107E-02 -.102E-02 0.252E+03 0.479E+02 0.864E+01 -.292E+03 -.539E+02 -.117E+02 0.408E+02 0.596E+01 0.312E+01 -.774E-03 -.107E-02 -.102E-02 -.252E+03 0.479E+02 -.864E+01 0.292E+03 -.539E+02 0.117E+02 -.408E+02 0.596E+01 -.312E+01 0.774E-03 -.107E-02 0.102E-02 -.265E+03 0.182E+02 0.206E+01 0.312E+03 -.187E+02 -.134E+01 -.467E+02 0.541E+00 -.755E+00 0.684E-02 -.710E-03 -.164E-02 0.265E+03 0.182E+02 -.206E+01 -.312E+03 -.187E+02 0.134E+01 0.467E+02 0.541E+00 0.755E+00 -.684E-02 -.710E-03 0.164E-02 0.265E+03 -.182E+02 -.206E+01 -.312E+03 0.187E+02 0.134E+01 0.467E+02 -.541E+00 0.755E+00 -.684E-02 0.710E-03 0.164E-02 -.265E+03 -.182E+02 0.206E+01 0.312E+03 0.187E+02 -.134E+01 -.467E+02 -.541E+00 -.755E+00 0.684E-02 0.710E-03 -.164E-02 0.292E+00 -.412E-05 -.114E+03 -.114E+02 0.518E-11 0.794E+02 0.111E+02 0.000E+00 0.347E+02 0.873E-04 -.130E-05 -.109E-02 -.292E+00 0.412E-05 0.114E+03 0.114E+02 -.739E-11 -.794E+02 -.111E+02 0.000E+00 -.347E+02 -.873E-04 0.130E-05 0.109E-02 0.351E+01 0.532E-05 -.118E+03 -.913E+01 0.384E-11 0.848E+02 0.562E+01 0.271E-19 0.327E+02 -.137E-02 0.181E-06 0.120E-02 -.351E+01 -.532E-05 0.118E+03 0.913E+01 -.678E-11 -.848E+02 -.562E+01 -.271E-19 -.327E+02 0.137E-02 -.181E-06 -.120E-02 0.200E+02 0.562E+02 0.329E+00 -.225E+02 -.242E+02 -.115E+02 0.249E+01 -.321E+02 0.112E+02 0.237E-02 -.309E-02 0.321E-03 -.200E+02 0.562E+02 -.329E+00 0.225E+02 -.242E+02 0.115E+02 -.249E+01 -.321E+02 -.112E+02 -.237E-02 -.309E-02 -.321E-03 -.200E+02 -.562E+02 -.329E+00 0.225E+02 0.242E+02 0.115E+02 -.249E+01 0.321E+02 -.112E+02 -.237E-02 0.309E-02 -.321E-03 0.200E+02 -.562E+02 0.329E+00 -.225E+02 0.242E+02 -.115E+02 0.249E+01 0.321E+02 0.112E+02 0.237E-02 0.309E-02 0.321E-03 0.167E+02 -.107E+03 0.156E+03 -.516E+02 0.100E+03 -.175E+03 0.349E+02 0.728E+01 0.187E+02 0.118E-02 0.604E-02 -.301E-02 -.167E+02 -.107E+03 -.156E+03 0.516E+02 0.100E+03 0.175E+03 -.349E+02 0.728E+01 -.187E+02 -.118E-02 0.604E-02 0.301E-02 -.167E+02 0.107E+03 -.156E+03 0.516E+02 -.100E+03 0.175E+03 -.349E+02 -.728E+01 -.187E+02 -.118E-02 -.604E-02 0.301E-02 0.167E+02 0.107E+03 0.156E+03 -.516E+02 -.100E+03 -.175E+03 0.349E+02 -.728E+01 0.187E+02 0.118E-02 -.604E-02 -.301E-02 0.216E+02 0.145E+03 0.218E+02 -.545E+02 -.136E+03 -.779E+01 0.329E+02 -.853E+01 -.141E+02 0.377E-03 -.419E-02 -.344E-03 -.216E+02 0.145E+03 -.218E+02 0.545E+02 -.136E+03 0.779E+01 -.329E+02 -.853E+01 0.141E+02 -.378E-03 -.419E-02 0.345E-03 -.216E+02 -.145E+03 -.218E+02 0.545E+02 0.136E+03 0.779E+01 -.329E+02 0.853E+01 0.141E+02 -.377E-03 0.419E-02 0.344E-03 0.216E+02 -.145E+03 0.218E+02 -.545E+02 0.136E+03 -.779E+01 0.329E+02 0.853E+01 -.141E+02 0.378E-03 0.419E-02 -.345E-03 -.192E+02 0.378E+02 -.278E+02 0.399E+02 -.157E+02 0.402E+02 -.206E+02 -.221E+02 -.124E+02 0.331E-02 0.106E-02 -.420E-03 0.192E+02 0.378E+02 0.278E+02 -.399E+02 -.157E+02 -.402E+02 0.206E+02 -.221E+02 0.124E+02 -.331E-02 0.106E-02 0.420E-03 0.192E+02 -.378E+02 0.278E+02 -.399E+02 0.157E+02 -.402E+02 0.206E+02 0.221E+02 0.124E+02 -.331E-02 -.106E-02 0.420E-03 -.192E+02 -.378E+02 -.278E+02 0.399E+02 0.157E+02 0.402E+02 -.206E+02 0.221E+02 -.124E+02 0.331E-02 -.106E-02 -.420E-03 0.291E+02 0.199E-04 -.510E+02 -.574E+02 0.304E-11 0.282E+02 0.284E+02 0.271E-19 0.228E+02 -.420E-03 -.103E-07 0.254E-04 -.291E+02 -.199E-04 0.510E+02 0.574E+02 -.479E-11 -.282E+02 -.284E+02 -.271E-19 -.228E+02 0.420E-03 0.103E-07 -.254E-04 -.697E+02 -.479E-05 -.430E+02 0.776E+02 0.875E-12 0.451E+02 -.780E+01 0.000E+00 -.213E+01 0.169E-03 -.316E-06 -.184E-03 0.697E+02 0.479E-05 0.430E+02 -.776E+02 -.107E-11 -.451E+02 0.780E+01 0.000E+00 0.213E+01 -.169E-03 0.316E-06 0.184E-03 0.393E+02 0.194E-06 -.856E+02 -.441E+02 0.133E-11 0.927E+02 0.480E+01 0.847E-21 -.699E+01 0.129E-03 -.135E-06 0.556E-04 -.393E+02 -.194E-06 0.856E+02 0.441E+02 -.158E-11 -.927E+02 -.480E+01 -.847E-21 0.699E+01 -.129E-03 0.135E-06 -.556E-04 -.545E+02 0.428E-05 -.383E+02 0.614E+02 0.781E-12 0.409E+02 -.691E+01 0.000E+00 -.255E+01 0.624E-03 0.707E-07 0.341E-03 0.545E+02 -.428E-05 0.383E+02 -.614E+02 -.129E-11 -.409E+02 0.691E+01 0.000E+00 0.255E+01 -.624E-03 -.707E-07 -.341E-03 0.464E+02 -.193E-06 -.921E+02 -.514E+02 0.328E-12 0.989E+02 0.498E+01 0.000E+00 -.681E+01 -.753E-03 -.576E-07 0.946E-03 -.464E+02 0.193E-06 0.921E+02 0.514E+02 -.986E-12 -.989E+02 -.498E+01 0.000E+00 0.681E+01 0.753E-03 0.576E-07 -.946E-03 -.356E+02 0.280E+02 -.485E+02 0.399E+02 -.300E+02 0.536E+02 -.432E+01 0.195E+01 -.511E+01 -.100E-03 -.112E-03 -.132E-03 0.356E+02 0.280E+02 0.485E+02 -.399E+02 -.300E+02 -.536E+02 0.432E+01 0.195E+01 0.511E+01 0.100E-03 -.112E-03 0.132E-03 0.356E+02 -.280E+02 0.485E+02 -.399E+02 0.300E+02 -.536E+02 0.432E+01 -.195E+01 0.511E+01 0.100E-03 0.112E-03 0.132E-03 -.356E+02 -.280E+02 -.485E+02 0.399E+02 0.300E+02 0.536E+02 -.432E+01 -.195E+01 -.511E+01 -.100E-03 0.112E-03 -.132E-03 0.431E+02 0.661E+02 0.174E+02 -.478E+02 -.722E+02 -.189E+02 0.463E+01 0.607E+01 0.158E+01 0.664E-03 0.383E-05 0.248E-03 -.431E+02 0.661E+02 -.174E+02 0.478E+02 -.722E+02 0.189E+02 -.463E+01 0.607E+01 -.158E+01 -.664E-03 0.391E-05 -.248E-03 -.431E+02 -.661E+02 -.174E+02 0.478E+02 0.722E+02 0.189E+02 -.463E+01 -.607E+01 -.158E+01 -.664E-03 -.383E-05 -.248E-03 0.431E+02 -.661E+02 0.174E+02 -.478E+02 0.722E+02 -.189E+02 0.463E+01 -.607E+01 0.158E+01 0.664E-03 -.391E-05 0.248E-03 -.630E+02 -.190E+02 0.457E+02 0.700E+02 0.187E+02 -.492E+02 -.701E+01 0.318E+00 0.349E+01 -.529E-03 0.914E-03 0.271E-03 0.630E+02 -.190E+02 -.457E+02 -.700E+02 0.187E+02 0.492E+02 0.701E+01 0.318E+00 -.349E+01 0.529E-03 0.914E-03 -.271E-03 0.630E+02 0.190E+02 -.457E+02 -.700E+02 -.187E+02 0.492E+02 0.701E+01 -.318E+00 -.349E+01 0.529E-03 -.914E-03 -.271E-03 -.630E+02 0.190E+02 0.457E+02 0.700E+02 -.187E+02 -.492E+02 -.701E+01 -.318E+00 0.349E+01 -.529E-03 -.914E-03 0.271E-03 -.182E+02 -.464E+02 -.233E+02 0.194E+02 0.501E+02 0.301E+02 -.116E+01 -.365E+01 -.689E+01 0.154E-03 0.511E-03 -.732E-03 0.182E+02 -.464E+02 0.233E+02 -.194E+02 0.501E+02 -.301E+02 0.116E+01 -.365E+01 0.689E+01 -.154E-03 0.511E-03 0.732E-03 0.182E+02 0.464E+02 0.233E+02 -.194E+02 -.501E+02 -.301E+02 0.116E+01 0.365E+01 0.689E+01 -.154E-03 -.511E-03 0.732E-03 -.182E+02 0.464E+02 -.233E+02 0.194E+02 -.501E+02 0.301E+02 -.116E+01 0.365E+01 -.689E+01 0.154E-03 -.511E-03 -.732E-03 -.330E+02 0.153E+02 0.586E+02 0.361E+02 -.126E+02 -.656E+02 -.309E+01 -.268E+01 0.696E+01 0.214E-03 -.493E-03 -.783E-04 0.330E+02 0.153E+02 -.586E+02 -.361E+02 -.126E+02 0.656E+02 0.309E+01 -.268E+01 -.696E+01 -.214E-03 -.493E-03 0.785E-04 0.330E+02 -.153E+02 -.586E+02 -.361E+02 0.126E+02 0.656E+02 0.309E+01 0.268E+01 -.696E+01 -.214E-03 0.493E-03 0.783E-04 -.330E+02 -.153E+02 0.586E+02 0.361E+02 0.126E+02 -.656E+02 -.309E+01 0.268E+01 0.696E+01 0.214E-03 0.493E-03 -.785E-04 -.425E+02 0.680E+02 -.119E+02 0.471E+02 -.740E+02 0.146E+02 -.462E+01 0.597E+01 -.279E+01 0.380E-03 -.784E-03 0.852E-04 0.425E+02 0.680E+02 0.119E+02 -.471E+02 -.740E+02 -.146E+02 0.462E+01 0.597E+01 0.279E+01 -.380E-03 -.784E-03 -.852E-04 0.425E+02 -.680E+02 0.119E+02 -.471E+02 0.740E+02 -.146E+02 0.462E+01 -.597E+01 0.279E+01 -.380E-03 0.784E-03 -.852E-04 -.425E+02 -.680E+02 -.119E+02 0.471E+02 0.740E+02 0.146E+02 -.462E+01 -.597E+01 -.279E+01 0.380E-03 0.784E-03 0.852E-04 -.140E+01 0.807E+02 -.488E+01 0.197E+01 -.884E+02 0.454E+01 -.595E+00 0.766E+01 0.328E+00 0.390E-03 -.892E-04 -.381E-04 0.140E+01 0.807E+02 0.488E+01 -.197E+01 -.884E+02 -.454E+01 0.595E+00 0.766E+01 -.328E+00 -.390E-03 -.892E-04 0.381E-04 0.140E+01 -.807E+02 0.488E+01 -.197E+01 0.884E+02 -.454E+01 0.595E+00 -.766E+01 -.328E+00 -.390E-03 0.892E-04 0.381E-04 -.140E+01 -.807E+02 -.488E+01 0.197E+01 0.884E+02 0.454E+01 -.595E+00 -.766E+01 0.328E+00 0.390E-03 0.892E-04 -.381E-04 0.429E+02 -.995E+01 0.221E+02 -.494E+02 0.116E+02 -.261E+02 0.647E+01 -.169E+01 0.397E+01 0.473E-03 0.130E-03 -.295E-03 -.429E+02 -.995E+01 -.221E+02 0.494E+02 0.116E+02 0.261E+02 -.647E+01 -.169E+01 -.397E+01 -.473E-03 0.130E-03 0.295E-03 -.429E+02 0.995E+01 -.221E+02 0.494E+02 -.116E+02 0.261E+02 -.647E+01 0.169E+01 -.397E+01 -.473E-03 -.130E-03 0.295E-03 0.429E+02 0.995E+01 0.221E+02 -.494E+02 -.116E+02 -.261E+02 0.647E+01 0.169E+01 0.397E+01 0.473E-03 -.130E-03 -.295E-03 -.595E+02 0.566E-05 0.175E+02 0.665E+02 -.472E-12 -.201E+02 -.698E+01 0.000E+00 0.259E+01 -.199E-03 0.969E-07 0.110E-03 0.595E+02 -.566E-05 -.175E+02 -.665E+02 0.311E-12 0.201E+02 0.698E+01 0.000E+00 -.259E+01 0.199E-03 -.969E-07 -.110E-03 0.133E+02 0.152E-05 -.799E+02 -.137E+02 0.504E-12 0.881E+02 0.435E+00 0.212E-21 -.811E+01 0.631E-04 0.264E-07 0.137E-03 -.133E+02 -.152E-05 0.799E+02 0.137E+02 -.164E-12 -.881E+02 -.435E+00 -.212E-21 0.811E+01 -.631E-04 -.264E-07 -.137E-03 ----------------------------------------------------------------------------------------------- -.101E-09 -.535E-10 -.196E-09 0.524E-12 -.115E-12 0.853E-13 0.195E-13 -.133E-13 -.107E-13 -.276E-10 -.874E-11 0.921E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34908 0.00000 3.86078 -0.003274 -0.000000 0.011388 5.47580 0.00000 5.52260 0.003274 -0.000000 -0.011388 2.97326 0.00000 8.95810 0.004423 -0.000000 0.006645 15.85162 0.00000 0.42528 -0.004423 -0.000000 -0.006645 22.79790 4.93256 7.87031 -0.002212 0.005357 0.001732 15.69749 4.93256 1.43711 0.002212 0.005357 -0.001732 5.86223 3.09330 1.47508 0.002212 -0.005357 -0.001732 12.96265 3.09330 7.90829 -0.002212 -0.005357 0.001732 9.41244 0.00000 4.69169 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.49481 4.01293 4.71068 0.000000 -0.000000 0.000000 14.33007 4.01293 4.67270 0.000000 -0.000000 0.000000 19.46209 3.99442 2.21506 -0.002402 0.007615 -0.000089 19.03330 3.99442 7.09236 0.002402 0.007615 0.000089 9.19804 4.03143 7.13034 0.002402 -0.007615 0.000089 9.62684 4.03143 2.25303 -0.002402 -0.007615 -0.000089 21.12125 5.31817 4.81612 -0.015686 -0.028094 0.003852 17.37414 5.31817 4.49130 0.015686 -0.028094 -0.003852 7.53888 2.70769 4.52928 0.015686 0.028094 -0.003852 11.28600 2.70769 4.85410 -0.015686 0.028094 0.003852 16.89234 2.73428 9.23250 0.042592 0.006363 0.004692 21.60305 2.73428 0.07491 -0.042592 0.006363 -0.004692 11.76779 5.29158 0.11289 -0.042592 -0.006363 -0.004692 7.05708 5.29158 9.27048 0.042592 -0.006363 0.004692 3.74770 0.00000 2.73068 0.004350 -0.000000 -0.009904 15.07718 0.00000 6.65270 -0.004350 -0.000000 0.009904 2.14000 0.00000 5.96965 0.005023 -0.000000 -0.014659 16.68487 0.00000 3.41372 -0.005023 -0.000000 0.014659 23.16105 6.25520 1.15414 0.001335 -0.008578 0.010469 15.33434 6.25520 8.15328 -0.001335 -0.008578 -0.010469 5.49908 1.77065 8.19125 -0.001335 0.008578 -0.010469 13.32580 1.77065 1.19212 0.001335 0.008578 0.010469 20.27891 3.84546 8.66590 0.010255 -0.021050 0.009397 18.21648 3.84546 0.64152 -0.010255 -0.021050 -0.009397 8.38122 4.18039 0.67950 -0.010255 0.021050 -0.009397 10.44365 4.18039 8.70387 0.010255 0.021050 0.009397 20.67542 4.18273 3.96503 0.008670 0.002298 -0.007144 17.81997 4.18273 5.34239 -0.008670 0.002298 0.007144 7.98471 3.84313 5.38036 -0.008670 -0.002298 0.007144 10.84017 3.84313 4.00301 0.008670 -0.002298 -0.007144 20.55620 5.18117 6.16969 0.006488 0.010450 0.005658 17.93919 5.18117 3.13773 -0.006488 0.010450 -0.005658 8.10393 2.84469 3.17571 -0.006488 -0.010450 -0.005658 10.72095 2.84469 6.20766 0.006488 -0.010450 0.005658 20.68829 6.61099 4.18657 0.004679 -0.002513 -0.003648 17.80710 6.61099 5.12085 -0.004679 -0.002513 0.003648 7.97184 1.41487 5.15882 -0.004679 0.002513 0.003648 10.85304 1.41487 4.22455 0.004679 0.002513 -0.003648 20.25299 1.43500 9.00228 0.011647 0.008275 0.000752 18.24240 1.43500 0.30514 -0.011647 0.008275 -0.000752 8.40715 6.59086 0.34312 -0.011647 -0.008275 -0.000752 10.41773 6.59086 9.04025 0.011647 -0.008275 0.000752 21.08069 2.96274 1.46325 0.005952 -0.002837 -0.003011 17.41470 2.96274 7.84417 -0.005952 -0.002837 0.003011 7.57944 5.06312 7.88215 -0.005952 0.002837 0.003011 11.24543 5.06312 1.50123 0.005952 0.002837 -0.003011 22.60749 5.36627 4.89577 0.011540 0.010808 -0.001500 15.88790 5.36627 4.41165 -0.011540 0.010808 0.001500 6.05264 2.65959 4.44962 -0.011540 -0.010808 0.001500 12.77224 2.65959 4.93375 0.011540 -0.010808 -0.001500 3.40478 2.71068 0.16818 0.021090 -0.017374 -0.007696 15.42010 2.71068 9.21519 -0.021090 -0.017374 0.007696 25.25535 5.31517 9.17721 -0.021090 0.017374 0.007696 13.24004 5.31517 0.13021 0.021090 0.017374 -0.007696 0.57046 0.00000 2.00667 -0.010712 -0.000000 -0.015286 18.25442 0.00000 7.37670 0.010712 -0.000000 0.015286 9.97118 0.00000 6.64726 0.005453 -0.000000 -0.002021 8.85369 0.00000 2.73611 -0.005453 -0.000000 0.002021 3.63583 2.74502 6.11500 -0.011429 -0.023837 0.014028 15.18905 2.74502 3.26837 0.011429 -0.023837 -0.014028 25.02431 5.28084 3.23039 0.011429 0.023837 -0.014028 13.47108 5.28084 6.07703 -0.011429 0.023837 0.014028 20.18055 5.82349 1.56577 -0.009308 -0.004228 -0.011877 18.31484 5.82349 7.74164 0.009308 -0.004228 0.011877 8.47959 2.20237 7.77962 0.009308 0.004228 0.011877 10.34529 2.20237 1.60375 -0.009308 0.004228 -0.011877 19.81897 2.39841 6.03019 0.000832 -0.000194 -0.019862 18.67642 2.39841 3.27723 -0.000832 -0.000194 0.019862 8.84116 5.62744 3.31521 -0.000832 0.000194 0.019862 9.98372 5.62744 6.06817 0.000832 0.000194 -0.019862 3.57614 3.00626 3.20405 0.009056 0.010382 0.006103 15.24874 3.00626 6.17933 -0.009056 0.010382 -0.006103 25.08399 5.01959 6.14135 -0.009056 -0.010382 -0.006103 13.41140 5.01959 3.16607 0.009056 -0.010382 0.006103 12.30815 0.00000 7.82243 -0.000706 -0.000000 -0.002192 6.51673 0.00000 1.56094 0.000706 -0.000000 0.002192 1.51176 0.00000 2.28451 0.013698 -0.000000 0.010257 17.31312 0.00000 7.09886 -0.013698 -0.000000 -0.010257 0.03399 0.00000 2.81506 -0.014999 -0.000000 0.019110 18.79089 0.00000 6.56831 0.014999 -0.000000 -0.019110 10.90301 0.00000 7.00807 -0.014432 -0.000000 -0.009245 7.92187 0.00000 2.37530 0.014432 -0.000000 0.009245 9.40272 0.00000 7.43527 -0.011119 -0.000000 0.007791 9.42215 0.00000 1.94810 0.011119 -0.000000 -0.007791 4.25544 2.44085 6.85011 -0.005272 0.009228 -0.009494 14.56944 2.44085 2.53326 0.005272 0.009228 0.009494 24.40469 5.58501 2.49529 0.005272 -0.009228 0.009494 14.09070 5.58501 6.81213 -0.005272 -0.009228 -0.009494 3.06127 1.96439 5.92314 0.011606 0.025783 -0.000292 15.76361 1.96439 3.46023 -0.011606 0.025783 0.000292 25.59887 6.06146 3.42226 -0.011606 -0.025783 0.000292 12.89652 6.06146 5.88516 0.011606 -0.025783 -0.000292 21.07603 5.78718 1.14785 0.003224 0.003346 -0.014631 17.41936 5.78718 8.15957 -0.003224 0.003346 0.014631 7.58410 2.23867 8.19754 -0.003224 -0.003346 0.014631 11.24078 2.23867 1.18583 0.003224 -0.003346 -0.014631 20.34861 6.27682 2.42677 0.007885 0.004373 -0.000473 18.14678 6.27682 6.88065 -0.007885 0.004373 0.000473 8.31152 1.74904 6.91862 -0.007885 -0.004373 0.000473 10.51336 1.74904 2.46475 0.007885 -0.004373 -0.000473 20.21505 2.71455 5.18620 -0.007923 -0.008360 0.013062 18.28034 2.71455 4.12122 0.007923 -0.008360 -0.013062 8.44508 5.31131 4.15920 0.007923 0.008360 -0.013062 10.37980 5.31131 5.22418 -0.007923 0.008360 0.013062 20.39873 1.67483 6.35561 -0.003357 0.011299 0.013052 18.09666 1.67483 2.95181 0.003357 0.011299 -0.013052 8.26140 6.35102 2.98979 0.003357 -0.011299 -0.013052 10.56347 6.35102 6.39359 -0.003357 -0.011299 0.013052 3.64496 2.02002 3.15608 0.001369 -0.018424 -0.004863 15.17992 2.02002 6.22729 -0.001369 -0.018424 0.004863 25.01518 6.00584 6.18931 -0.001369 0.018424 0.004863 13.48021 6.00584 3.11811 0.001369 0.018424 -0.004863 22.41982 3.20938 2.62010 -0.014501 0.000761 -0.004145 16.07557 3.20938 6.68732 0.014501 0.000761 0.004145 6.24031 4.81648 6.72529 0.014501 -0.000761 0.004145 12.58457 4.81648 2.65808 -0.014501 -0.000761 -0.004145 13.25098 0.00000 7.50743 -0.007110 -0.000000 0.003274 5.57390 0.00000 1.87594 0.007110 -0.000000 -0.003274 12.28660 0.00000 8.80355 0.005179 -0.000000 0.017135 6.53828 0.00000 0.57982 -0.005179 -0.000000 -0.017135 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3128731413 eV energy without entropy= -689.3128731413 energy(sigma->0) = -689.31287314 d Force = 0.2989482E-03[-0.263E-04, 0.624E-03] d Energy = 0.3517766E-03-0.528E-04 d Force = 0.1395779E+01[ 0.140E+01, 0.140E+01] d Ewald = 0.1820099E+01-0.424E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4036858E-03 (-0.7695809E-02) number of electron 560.0000019 magnetization augmentation part 35.1286792 magnetization free energy = -0.676723519689E+03 energy without entropy= -0.676723519689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1385481E-03 (-0.1640720E-03) number of electron 560.0000019 magnetization augmentation part 35.1299224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0128 1.0128 free energy = -0.676723658238E+03 energy without entropy= -0.676723658238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.9229341E-05 (-0.3184491E-05) number of electron 560.0000019 magnetization augmentation part 35.1299224 magnetization free energy = -0.676723649008E+03 energy without entropy= -0.676723649008E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3795 2 -35.3795 3 -34.8653 4 -34.8653 5 -34.8124 6 -34.8124 7 -34.8124 8 -34.8124 9 -38.9915 10 -38.7697 11 -38.8983 12 -38.8983 13 -38.8530 14 -38.8530 15 -38.8530 16 -38.8530 17 -95.1115 18 -95.1115 19 -95.1115 20 -95.1115 21 -94.6079 22 -94.6079 23 -94.6079 24 -94.6079 25 -93.7832 26 -93.7832 27 -93.5366 28 -93.5366 29 -93.1198 30 -93.1198 31 -93.1198 32 -93.1198 33 -74.2137 34 -74.2137 35 -74.2137 36 -74.2137 37 -74.6682 38 -74.6682 39 -74.6682 40 -74.6682 41 -74.5544 42 -74.5544 43 -74.5544 44 -74.5544 45 -74.8060 46 -74.8060 47 -74.8060 48 -74.8060 49 -74.2325 50 -74.2325 51 -74.2325 52 -74.2325 53 -74.3046 54 -74.3046 55 -74.3046 56 -74.3046 57 -74.6910 58 -74.6910 59 -74.6910 60 -74.6910 61 -73.9601 62 -73.9601 63 -73.9601 64 -73.9601 65 -75.0066 66 -75.0066 67 -74.7771 68 -74.7771 69 -75.0757 70 -75.0757 71 -75.0757 72 -75.0757 73 -74.6707 74 -74.6707 75 -74.6707 76 -74.6707 77 -75.1042 78 -75.1042 79 -75.1042 80 -75.1042 81 -74.9373 82 -74.9373 83 -74.9373 84 -74.9373 85 -75.0348 86 -75.0348 87 -38.5378 88 -38.5378 89 -38.9740 90 -38.9740 91 -37.9323 92 -37.9323 93 -38.8371 94 -38.8371 95 -38.1402 96 -38.1401 97 -38.1402 98 -38.1401 99 -38.6574 100 -38.6575 101 -38.6574 102 -38.6575 103 -38.0542 104 -38.0543 105 -38.0542 106 -38.0543 107 -38.3172 108 -38.3172 109 -38.3172 110 -38.3172 111 -38.6589 112 -38.6589 113 -38.6589 114 -38.6589 115 -38.6597 116 -38.6597 117 -38.6597 118 -38.6597 119 -38.4382 120 -38.4382 121 -38.4382 122 -38.4382 123 -38.1773 124 -38.1773 125 -38.1773 126 -38.1773 127 -38.5030 128 -38.5030 129 -38.7003 130 -38.7003 E-fermi : -0.0574 XC(G=0): -8.6438 alpha+bet : -7.8921 Fermi energy: -0.0573942529 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1013 2.00000 2 -28.1013 2.00000 3 -27.6113 2.00000 4 -27.6112 2.00000 5 -27.5518 2.00000 6 -27.5517 2.00000 7 -27.5450 2.00000 8 -27.5450 2.00000 9 -23.5723 2.00000 10 -23.5623 2.00000 11 -23.4973 2.00000 12 -23.4937 2.00000 13 -23.0404 2.00000 14 -23.0353 2.00000 15 -22.9833 2.00000 16 -22.9788 2.00000 17 -19.9235 2.00000 18 -19.9013 2.00000 19 -19.8437 2.00000 20 -19.8311 2.00000 21 -19.7998 2.00000 22 -19.7990 2.00000 23 -19.7676 2.00000 24 -19.7201 2.00000 25 -19.6853 2.00000 26 -19.6804 2.00000 27 -19.6794 2.00000 28 -19.6352 2.00000 29 -19.6307 2.00000 30 -19.6269 2.00000 31 -19.5775 2.00000 32 -19.5751 2.00000 33 -19.5615 2.00000 34 -19.5572 2.00000 35 -19.5404 2.00000 36 -19.5030 2.00000 37 -19.3683 2.00000 38 -19.3501 2.00000 39 -19.3165 2.00000 40 -19.3105 2.00000 41 -19.2994 2.00000 42 -19.2976 2.00000 43 -19.2505 2.00000 44 -19.2404 2.00000 45 -19.2344 2.00000 46 -19.2338 2.00000 47 -19.2021 2.00000 48 -19.1879 2.00000 49 -19.1542 2.00000 50 -19.1419 2.00000 51 -18.8986 2.00000 52 -18.8552 2.00000 53 -18.8351 2.00000 54 -18.8178 2.00000 55 -18.8085 2.00000 56 -18.7928 2.00000 57 -18.7700 2.00000 58 -18.7694 2.00000 59 -18.7410 2.00000 60 -18.7298 2.00000 61 -18.6886 2.00000 62 -18.6739 2.00000 63 -13.4538 2.00000 64 -13.4527 2.00000 65 -13.1463 2.00000 66 -13.1436 2.00000 67 -12.8953 2.00000 68 -12.8921 2.00000 69 -12.7529 2.00000 70 -12.7503 2.00000 71 -11.6234 2.00000 72 -11.6230 2.00000 73 -11.6010 2.00000 74 -11.5986 2.00000 75 -11.5630 2.00000 76 -11.5628 2.00000 77 -11.1698 2.00000 78 -11.1625 2.00000 79 -11.1461 2.00000 80 -11.1402 2.00000 81 -11.1265 2.00000 82 -11.1251 2.00000 83 -11.1174 2.00000 84 -11.1077 2.00000 85 -11.0958 2.00000 86 -11.0914 2.00000 87 -11.0740 2.00000 88 -11.0704 2.00000 89 -11.0475 2.00000 90 -11.0443 2.00000 91 -11.0442 2.00000 92 -11.0422 2.00000 93 -11.0328 2.00000 94 -11.0312 2.00000 95 -9.5889 2.00000 96 -9.4032 2.00000 97 -9.3509 2.00000 98 -9.1763 2.00000 99 -8.9765 2.00000 100 -8.7417 2.00000 101 -8.7366 2.00000 102 -8.6163 2.00000 103 -8.0692 2.00000 104 -7.9865 2.00000 105 -7.7850 2.00000 106 -7.7575 2.00000 107 -7.7469 2.00000 108 -7.7390 2.00000 109 -7.6825 2.00000 110 -7.6703 2.00000 111 -7.5672 2.00000 112 -7.5585 2.00000 113 -7.5145 2.00000 114 -7.5055 2.00000 115 -7.4848 2.00000 116 -7.4671 2.00000 117 -7.4311 2.00000 118 -7.4236 2.00000 119 -7.3908 2.00000 120 -7.2814 2.00000 121 -7.2767 2.00000 122 -7.2380 2.00000 123 -7.1636 2.00000 124 -7.1287 2.00000 125 -7.0656 2.00000 126 -7.0119 2.00000 127 -6.9875 2.00000 128 -6.8373 2.00000 129 -6.8355 2.00000 130 -6.7338 2.00000 131 -6.6930 2.00000 132 -6.6733 2.00000 133 -6.6655 2.00000 134 -6.6120 2.00000 135 -6.5688 2.00000 136 -6.5566 2.00000 137 -6.4133 2.00000 138 -6.3505 2.00000 139 -6.2679 2.00000 140 -6.2572 2.00000 141 -6.2351 2.00000 142 -6.1119 2.00000 143 -6.1116 2.00000 144 -6.1051 2.00000 145 -5.8959 2.00000 146 -5.8864 2.00000 147 -5.7112 2.00000 148 -5.6745 2.00000 149 -5.4386 2.00000 150 -5.3921 2.00000 151 -5.2247 2.00000 152 -5.1892 2.00000 153 -5.0230 2.00000 154 -4.9494 2.00000 155 -4.9451 2.00000 156 -4.8102 2.00000 157 -4.8046 2.00000 158 -4.7626 2.00000 159 -4.6619 2.00000 160 -4.6455 2.00000 161 -4.6192 2.00000 162 -4.5576 2.00000 163 -4.5157 2.00000 164 -4.4797 2.00000 165 -4.3480 2.00000 166 -4.3405 2.00000 167 -4.1464 2.00000 168 -4.1269 2.00000 169 -3.8972 2.00000 170 -3.7980 2.00000 171 -3.7918 2.00000 172 -3.7766 2.00000 173 -3.6969 2.00000 174 -3.6741 2.00000 175 -3.6059 2.00000 176 -3.5481 2.00000 177 -3.4898 2.00000 178 -3.4574 2.00000 179 -3.4556 2.00000 180 -3.3904 2.00000 181 -3.3322 2.00000 182 -3.2824 2.00000 183 -3.2678 2.00000 184 -3.2403 2.00000 185 -3.2288 2.00000 186 -3.2202 2.00000 187 -3.1827 2.00000 188 -3.1673 2.00000 189 -3.0950 2.00000 190 -3.0939 2.00000 191 -3.0911 2.00000 192 -3.0156 2.00000 193 -2.9466 2.00000 194 -2.9436 2.00000 195 -2.8788 2.00000 196 -2.8486 2.00000 197 -2.8333 2.00000 198 -2.8106 2.00000 199 -2.7714 2.00000 200 -2.7406 2.00000 201 -2.7328 2.00000 202 -2.7073 2.00000 203 -2.5586 2.00000 204 -2.5139 2.00000 205 -2.5135 2.00000 206 -2.4819 2.00000 207 -2.4778 2.00000 208 -2.4664 2.00000 209 -2.3758 2.00000 210 -2.3421 2.00000 211 -2.3332 2.00000 212 -2.3264 2.00000 213 -2.2789 2.00000 214 -2.2463 2.00000 215 -2.2407 2.00000 216 -2.2008 2.00000 217 -2.1509 2.00000 218 -2.1104 2.00000 219 -1.9941 2.00000 220 -1.9650 2.00000 221 -1.9395 2.00000 222 -1.8944 2.00000 223 -1.8199 2.00000 224 -1.8123 2.00000 225 -1.7911 2.00000 226 -1.7894 2.00000 227 -1.7568 2.00000 228 -1.6534 2.00000 229 -1.6489 2.00000 230 -1.6399 2.00000 231 -1.5779 2.00000 232 -1.5753 2.00000 233 -1.5463 2.00000 234 -1.5316 2.00000 235 -1.4320 2.00000 236 -1.4265 2.00000 237 -1.4009 2.00000 238 -1.3943 2.00000 239 -1.3671 2.00000 240 -1.3386 2.00000 241 -1.3275 2.00000 242 -1.3075 2.00000 243 -1.3008 2.00000 244 -1.2879 2.00000 245 -1.2416 2.00000 246 -1.2311 2.00000 247 -1.2180 2.00000 248 -1.1903 2.00000 249 -1.1687 2.00000 250 -1.1441 2.00000 251 -1.0964 2.00000 252 -1.0728 2.00000 253 -1.0705 2.00000 254 -1.0661 2.00000 255 -1.0308 2.00000 256 -0.9859 2.00000 257 -0.9732 2.00000 258 -0.9379 2.00000 259 -0.9299 2.00000 260 -0.9165 2.00000 261 -0.8908 2.00000 262 -0.8860 2.00000 263 -0.8835 2.00000 264 -0.8748 2.00000 265 -0.8440 2.00000 266 -0.8323 2.00000 267 -0.7716 2.00000 268 -0.7305 2.00000 269 -0.7048 2.00000 270 -0.6569 2.00000 271 -0.6425 2.00000 272 -0.6340 2.00000 273 -0.6165 2.00000 274 -0.6093 2.00000 275 -0.5724 2.00000 276 -0.5498 2.00000 277 -0.4659 2.00000 278 -0.4652 2.00000 279 -0.3632 2.00000 280 -0.3282 2.00000 281 4.6495 0.00000 282 5.7736 0.00000 283 5.9307 0.00000 284 6.3764 0.00000 285 6.4033 0.00000 286 6.5360 0.00000 287 6.5420 0.00000 288 6.6715 0.00000 289 6.8372 0.00000 290 6.8857 0.00000 291 7.0855 0.00000 292 7.1376 0.00000 293 7.1792 0.00000 294 7.2372 0.00000 295 7.2750 0.00000 296 7.3214 0.00000 297 7.3617 0.00000 298 7.3982 0.00000 299 7.6445 0.00000 300 7.6971 0.00000 301 7.7270 0.00000 302 7.7333 0.00000 303 7.7367 0.00000 304 7.7670 0.00000 305 7.7892 0.00000 306 7.8553 0.00000 307 7.8826 0.00000 308 7.9062 0.00000 309 7.9173 0.00000 310 7.9462 0.00000 311 7.9641 0.00000 312 7.9754 0.00000 313 8.0039 0.00000 314 8.0504 0.00000 315 8.1031 0.00000 316 8.1142 0.00000 317 8.1204 0.00000 318 8.1751 0.00000 319 8.1871 0.00000 320 8.2017 0.00000 321 8.2485 0.00000 322 8.2872 0.00000 323 8.3109 0.00000 324 8.4243 0.00000 325 8.4317 0.00000 326 8.4329 0.00000 327 8.4388 0.00000 328 8.4409 0.00000 329 8.5309 0.00000 330 8.5525 0.00000 331 8.6303 0.00000 332 8.6358 0.00000 333 8.6386 0.00000 334 8.6946 0.00000 335 8.7133 0.00000 336 8.7772 0.00000 337 8.8166 0.00000 338 8.8408 0.00000 339 8.9069 0.00000 340 8.9268 0.00000 341 8.9350 0.00000 342 8.9651 0.00000 343 9.0105 0.00000 344 9.0275 0.00000 345 9.0391 0.00000 346 9.1176 0.00000 347 9.1282 0.00000 348 9.1394 0.00000 349 9.1665 0.00000 350 9.1848 0.00000 351 9.2109 0.00000 352 9.2373 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1013 2.00000 2 -28.1013 2.00000 3 -27.6113 2.00000 4 -27.6112 2.00000 5 -27.5517 2.00000 6 -27.5517 2.00000 7 -27.5450 2.00000 8 -27.5450 2.00000 9 -23.5716 2.00000 10 -23.5631 2.00000 11 -23.4981 2.00000 12 -23.4929 2.00000 13 -23.0409 2.00000 14 -23.0348 2.00000 15 -22.9827 2.00000 16 -22.9795 2.00000 17 -19.9187 2.00000 18 -19.9070 2.00000 19 -19.8408 2.00000 20 -19.8301 2.00000 21 -19.8013 2.00000 22 -19.7999 2.00000 23 -19.7658 2.00000 24 -19.7286 2.00000 25 -19.6834 2.00000 26 -19.6823 2.00000 27 -19.6703 2.00000 28 -19.6329 2.00000 29 -19.6316 2.00000 30 -19.6304 2.00000 31 -19.5821 2.00000 32 -19.5754 2.00000 33 -19.5588 2.00000 34 -19.5581 2.00000 35 -19.5395 2.00000 36 -19.5021 2.00000 37 -19.3676 2.00000 38 -19.3506 2.00000 39 -19.3182 2.00000 40 -19.3061 2.00000 41 -19.3016 2.00000 42 -19.2978 2.00000 43 -19.2452 2.00000 44 -19.2443 2.00000 45 -19.2404 2.00000 46 -19.2329 2.00000 47 -19.1946 2.00000 48 -19.1912 2.00000 49 -19.1511 2.00000 50 -19.1459 2.00000 51 -18.8985 2.00000 52 -18.8557 2.00000 53 -18.8350 2.00000 54 -18.8184 2.00000 55 -18.8086 2.00000 56 -18.7920 2.00000 57 -18.7700 2.00000 58 -18.7686 2.00000 59 -18.7411 2.00000 60 -18.7300 2.00000 61 -18.6890 2.00000 62 -18.6737 2.00000 63 -13.4536 2.00000 64 -13.4529 2.00000 65 -13.1464 2.00000 66 -13.1433 2.00000 67 -12.8940 2.00000 68 -12.8935 2.00000 69 -12.7517 2.00000 70 -12.7512 2.00000 71 -11.6236 2.00000 72 -11.6231 2.00000 73 -11.6002 2.00000 74 -11.5994 2.00000 75 -11.5629 2.00000 76 -11.5628 2.00000 77 -11.1668 2.00000 78 -11.1665 2.00000 79 -11.1443 2.00000 80 -11.1440 2.00000 81 -11.1217 2.00000 82 -11.1210 2.00000 83 -11.1174 2.00000 84 -11.1162 2.00000 85 -11.0923 2.00000 86 -11.0921 2.00000 87 -11.0724 2.00000 88 -11.0724 2.00000 89 -11.0465 2.00000 90 -11.0462 2.00000 91 -11.0432 2.00000 92 -11.0431 2.00000 93 -11.0319 2.00000 94 -11.0318 2.00000 95 -9.5830 2.00000 96 -9.4125 2.00000 97 -9.3463 2.00000 98 -9.1888 2.00000 99 -8.9386 2.00000 100 -8.7868 2.00000 101 -8.7279 2.00000 102 -8.6084 2.00000 103 -8.0430 2.00000 104 -8.0136 2.00000 105 -7.7951 2.00000 106 -7.7669 2.00000 107 -7.7313 2.00000 108 -7.7085 2.00000 109 -7.6942 2.00000 110 -7.6376 2.00000 111 -7.6137 2.00000 112 -7.5512 2.00000 113 -7.5440 2.00000 114 -7.5263 2.00000 115 -7.4709 2.00000 116 -7.4382 2.00000 117 -7.4201 2.00000 118 -7.4067 2.00000 119 -7.3812 2.00000 120 -7.3243 2.00000 121 -7.2650 2.00000 122 -7.2119 2.00000 123 -7.1744 2.00000 124 -7.1448 2.00000 125 -7.0506 2.00000 126 -7.0127 2.00000 127 -6.9643 2.00000 128 -6.9631 2.00000 129 -6.7886 2.00000 130 -6.7281 2.00000 131 -6.6759 2.00000 132 -6.6695 2.00000 133 -6.6424 2.00000 134 -6.6077 2.00000 135 -6.5667 2.00000 136 -6.5533 2.00000 137 -6.4358 2.00000 138 -6.3419 2.00000 139 -6.2749 2.00000 140 -6.2497 2.00000 141 -6.2460 2.00000 142 -6.1161 2.00000 143 -6.1081 2.00000 144 -6.1043 2.00000 145 -5.9043 2.00000 146 -5.8789 2.00000 147 -5.7035 2.00000 148 -5.6807 2.00000 149 -5.4218 2.00000 150 -5.4033 2.00000 151 -5.2492 2.00000 152 -5.1875 2.00000 153 -5.0036 2.00000 154 -4.9807 2.00000 155 -4.8709 2.00000 156 -4.8294 2.00000 157 -4.7622 2.00000 158 -4.7376 2.00000 159 -4.7208 2.00000 160 -4.6600 2.00000 161 -4.6384 2.00000 162 -4.5554 2.00000 163 -4.4950 2.00000 164 -4.4899 2.00000 165 -4.3568 2.00000 166 -4.3467 2.00000 167 -4.1530 2.00000 168 -4.1230 2.00000 169 -3.9117 2.00000 170 -3.8078 2.00000 171 -3.7813 2.00000 172 -3.7628 2.00000 173 -3.6885 2.00000 174 -3.6803 2.00000 175 -3.6120 2.00000 176 -3.5696 2.00000 177 -3.4756 2.00000 178 -3.4725 2.00000 179 -3.4516 2.00000 180 -3.4049 2.00000 181 -3.3280 2.00000 182 -3.2879 2.00000 183 -3.2610 2.00000 184 -3.2429 2.00000 185 -3.1952 2.00000 186 -3.1927 2.00000 187 -3.1721 2.00000 188 -3.1438 2.00000 189 -3.1426 2.00000 190 -3.0988 2.00000 191 -3.0743 2.00000 192 -3.0104 2.00000 193 -2.9586 2.00000 194 -2.9379 2.00000 195 -2.9242 2.00000 196 -2.8517 2.00000 197 -2.8327 2.00000 198 -2.7823 2.00000 199 -2.7530 2.00000 200 -2.7468 2.00000 201 -2.7434 2.00000 202 -2.6911 2.00000 203 -2.5283 2.00000 204 -2.5173 2.00000 205 -2.5099 2.00000 206 -2.4974 2.00000 207 -2.4774 2.00000 208 -2.4743 2.00000 209 -2.3869 2.00000 210 -2.3495 2.00000 211 -2.3244 2.00000 212 -2.3203 2.00000 213 -2.2741 2.00000 214 -2.2484 2.00000 215 -2.2413 2.00000 216 -2.2051 2.00000 217 -2.1426 2.00000 218 -2.1190 2.00000 219 -1.9801 2.00000 220 -1.9655 2.00000 221 -1.9482 2.00000 222 -1.9434 2.00000 223 -1.8349 2.00000 224 -1.8165 2.00000 225 -1.7817 2.00000 226 -1.7662 2.00000 227 -1.7084 2.00000 228 -1.6793 2.00000 229 -1.6539 2.00000 230 -1.6494 2.00000 231 -1.5686 2.00000 232 -1.5641 2.00000 233 -1.5609 2.00000 234 -1.5020 2.00000 235 -1.4729 2.00000 236 -1.4084 2.00000 237 -1.4037 2.00000 238 -1.3816 2.00000 239 -1.3560 2.00000 240 -1.3463 2.00000 241 -1.3437 2.00000 242 -1.3268 2.00000 243 -1.2816 2.00000 244 -1.2674 2.00000 245 -1.2518 2.00000 246 -1.2472 2.00000 247 -1.1963 2.00000 248 -1.1927 2.00000 249 -1.1751 2.00000 250 -1.1211 2.00000 251 -1.0983 2.00000 252 -1.0970 2.00000 253 -1.0802 2.00000 254 -1.0590 2.00000 255 -1.0433 2.00000 256 -0.9834 2.00000 257 -0.9637 2.00000 258 -0.9384 2.00000 259 -0.9316 2.00000 260 -0.9208 2.00000 261 -0.9093 2.00000 262 -0.8993 2.00000 263 -0.8854 2.00000 264 -0.8783 2.00000 265 -0.8072 2.00000 266 -0.8028 2.00000 267 -0.7811 2.00000 268 -0.7228 2.00000 269 -0.6934 2.00000 270 -0.6562 2.00000 271 -0.6503 2.00000 272 -0.6384 2.00000 273 -0.6287 2.00000 274 -0.6162 2.00000 275 -0.5659 2.00000 276 -0.5621 2.00000 277 -0.5128 2.00000 278 -0.3924 2.00000 279 -0.3751 2.00000 280 -0.3503 2.00000 281 5.0235 0.00000 282 5.1381 0.00000 283 6.0977 0.00000 284 6.1454 0.00000 285 6.5094 0.00000 286 6.5267 0.00000 287 6.5459 0.00000 288 6.7494 0.00000 289 6.9222 0.00000 290 7.0683 0.00000 291 7.0756 0.00000 292 7.1289 0.00000 293 7.2489 0.00000 294 7.2688 0.00000 295 7.3100 0.00000 296 7.3643 0.00000 297 7.3864 0.00000 298 7.5375 0.00000 299 7.5462 0.00000 300 7.6068 0.00000 301 7.6392 0.00000 302 7.6749 0.00000 303 7.7433 0.00000 304 7.7542 0.00000 305 7.8015 0.00000 306 7.8017 0.00000 307 7.8503 0.00000 308 7.8865 0.00000 309 7.9031 0.00000 310 7.9156 0.00000 311 7.9612 0.00000 312 7.9630 0.00000 313 8.0283 0.00000 314 8.0403 0.00000 315 8.0669 0.00000 316 8.0854 0.00000 317 8.1580 0.00000 318 8.1931 0.00000 319 8.2091 0.00000 320 8.2560 0.00000 321 8.2663 0.00000 322 8.2950 0.00000 323 8.3436 0.00000 324 8.3556 0.00000 325 8.3724 0.00000 326 8.4079 0.00000 327 8.4206 0.00000 328 8.4429 0.00000 329 8.5064 0.00000 330 8.5360 0.00000 331 8.5810 0.00000 332 8.5838 0.00000 333 8.6528 0.00000 334 8.7338 0.00000 335 8.7357 0.00000 336 8.8257 0.00000 337 8.8263 0.00000 338 8.8473 0.00000 339 8.8628 0.00000 340 8.9410 0.00000 341 8.9643 0.00000 342 8.9681 0.00000 343 8.9908 0.00000 344 9.0034 0.00000 345 9.0395 0.00000 346 9.0699 0.00000 347 9.1426 0.00000 348 9.1719 0.00000 349 9.2106 0.00000 350 9.2260 0.00000 351 9.2331 0.00000 352 9.2516 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.1013 2.00000 2 -28.1013 2.00000 3 -27.6113 2.00000 4 -27.6112 2.00000 5 -27.5518 2.00000 6 -27.5517 2.00000 7 -27.5450 2.00000 8 -27.5450 2.00000 9 -23.5708 2.00000 10 -23.5639 2.00000 11 -23.4990 2.00000 12 -23.4921 2.00000 13 -23.0415 2.00000 14 -23.0342 2.00000 15 -22.9821 2.00000 16 -22.9801 2.00000 17 -19.9252 2.00000 18 -19.8985 2.00000 19 -19.8407 2.00000 20 -19.8301 2.00000 21 -19.8032 2.00000 22 -19.8000 2.00000 23 -19.7619 2.00000 24 -19.7349 2.00000 25 -19.6892 2.00000 26 -19.6741 2.00000 27 -19.6672 2.00000 28 -19.6369 2.00000 29 -19.6327 2.00000 30 -19.6319 2.00000 31 -19.5819 2.00000 32 -19.5747 2.00000 33 -19.5591 2.00000 34 -19.5572 2.00000 35 -19.5403 2.00000 36 -19.5011 2.00000 37 -19.3648 2.00000 38 -19.3517 2.00000 39 -19.3216 2.00000 40 -19.3042 2.00000 41 -19.3002 2.00000 42 -19.2987 2.00000 43 -19.2444 2.00000 44 -19.2429 2.00000 45 -19.2423 2.00000 46 -19.2361 2.00000 47 -19.1940 2.00000 48 -19.1878 2.00000 49 -19.1504 2.00000 50 -19.1485 2.00000 51 -18.8982 2.00000 52 -18.8564 2.00000 53 -18.8348 2.00000 54 -18.8194 2.00000 55 -18.8083 2.00000 56 -18.7912 2.00000 57 -18.7704 2.00000 58 -18.7678 2.00000 59 -18.7413 2.00000 60 -18.7302 2.00000 61 -18.6895 2.00000 62 -18.6735 2.00000 63 -13.4545 2.00000 64 -13.4521 2.00000 65 -13.1466 2.00000 66 -13.1430 2.00000 67 -12.8948 2.00000 68 -12.8926 2.00000 69 -12.7532 2.00000 70 -12.7497 2.00000 71 -11.6243 2.00000 72 -11.6228 2.00000 73 -11.6001 2.00000 74 -11.5995 2.00000 75 -11.5630 2.00000 76 -11.5627 2.00000 77 -11.1694 2.00000 78 -11.1628 2.00000 79 -11.1464 2.00000 80 -11.1395 2.00000 81 -11.1262 2.00000 82 -11.1259 2.00000 83 -11.1168 2.00000 84 -11.1090 2.00000 85 -11.0967 2.00000 86 -11.0910 2.00000 87 -11.0741 2.00000 88 -11.0701 2.00000 89 -11.0482 2.00000 90 -11.0453 2.00000 91 -11.0435 2.00000 92 -11.0416 2.00000 93 -11.0327 2.00000 94 -11.0313 2.00000 95 -9.5830 2.00000 96 -9.4054 2.00000 97 -9.3486 2.00000 98 -9.1842 2.00000 99 -8.9450 2.00000 100 -8.7806 2.00000 101 -8.7793 2.00000 102 -8.5607 2.00000 103 -8.0574 2.00000 104 -7.9779 2.00000 105 -7.8055 2.00000 106 -7.7956 2.00000 107 -7.7208 2.00000 108 -7.7048 2.00000 109 -7.6978 2.00000 110 -7.6679 2.00000 111 -7.6112 2.00000 112 -7.5445 2.00000 113 -7.5046 2.00000 114 -7.4938 2.00000 115 -7.4770 2.00000 116 -7.4730 2.00000 117 -7.4273 2.00000 118 -7.3923 2.00000 119 -7.3611 2.00000 120 -7.3434 2.00000 121 -7.2673 2.00000 122 -7.2320 2.00000 123 -7.1979 2.00000 124 -7.1329 2.00000 125 -7.0650 2.00000 126 -7.0057 2.00000 127 -6.9441 2.00000 128 -6.9091 2.00000 129 -6.8655 2.00000 130 -6.7369 2.00000 131 -6.6663 2.00000 132 -6.6590 2.00000 133 -6.6455 2.00000 134 -6.5860 2.00000 135 -6.5746 2.00000 136 -6.5451 2.00000 137 -6.4164 2.00000 138 -6.3702 2.00000 139 -6.2709 2.00000 140 -6.2496 2.00000 141 -6.2426 2.00000 142 -6.1170 2.00000 143 -6.1130 2.00000 144 -6.0997 2.00000 145 -5.9144 2.00000 146 -5.8709 2.00000 147 -5.6949 2.00000 148 -5.6837 2.00000 149 -5.4568 2.00000 150 -5.3593 2.00000 151 -5.2700 2.00000 152 -5.1862 2.00000 153 -5.0323 2.00000 154 -4.9514 2.00000 155 -4.8789 2.00000 156 -4.7958 2.00000 157 -4.7308 2.00000 158 -4.7238 2.00000 159 -4.7071 2.00000 160 -4.7037 2.00000 161 -4.6522 2.00000 162 -4.5698 2.00000 163 -4.5517 2.00000 164 -4.4349 2.00000 165 -4.3617 2.00000 166 -4.3533 2.00000 167 -4.1570 2.00000 168 -4.1187 2.00000 169 -3.9282 2.00000 170 -3.7905 2.00000 171 -3.7754 2.00000 172 -3.7717 2.00000 173 -3.7090 2.00000 174 -3.6825 2.00000 175 -3.5774 2.00000 176 -3.5644 2.00000 177 -3.4860 2.00000 178 -3.4799 2.00000 179 -3.4287 2.00000 180 -3.4138 2.00000 181 -3.3442 2.00000 182 -3.2957 2.00000 183 -3.2471 2.00000 184 -3.2418 2.00000 185 -3.2149 2.00000 186 -3.1809 2.00000 187 -3.1807 2.00000 188 -3.1548 2.00000 189 -3.1096 2.00000 190 -3.1033 2.00000 191 -3.0626 2.00000 192 -3.0551 2.00000 193 -2.9601 2.00000 194 -2.9236 2.00000 195 -2.8825 2.00000 196 -2.8447 2.00000 197 -2.8146 2.00000 198 -2.7808 2.00000 199 -2.7766 2.00000 200 -2.7687 2.00000 201 -2.7216 2.00000 202 -2.6921 2.00000 203 -2.5559 2.00000 204 -2.5235 2.00000 205 -2.5019 2.00000 206 -2.4860 2.00000 207 -2.4823 2.00000 208 -2.4469 2.00000 209 -2.3959 2.00000 210 -2.3597 2.00000 211 -2.3492 2.00000 212 -2.2925 2.00000 213 -2.2519 2.00000 214 -2.2509 2.00000 215 -2.2433 2.00000 216 -2.2149 2.00000 217 -2.1350 2.00000 218 -2.1343 2.00000 219 -1.9957 2.00000 220 -1.9764 2.00000 221 -1.9327 2.00000 222 -1.8648 2.00000 223 -1.8405 2.00000 224 -1.8292 2.00000 225 -1.8286 2.00000 226 -1.7884 2.00000 227 -1.7266 2.00000 228 -1.6775 2.00000 229 -1.6478 2.00000 230 -1.6251 2.00000 231 -1.5904 2.00000 232 -1.5646 2.00000 233 -1.5590 2.00000 234 -1.4853 2.00000 235 -1.4460 2.00000 236 -1.4373 2.00000 237 -1.3987 2.00000 238 -1.3959 2.00000 239 -1.3726 2.00000 240 -1.3449 2.00000 241 -1.3441 2.00000 242 -1.3234 2.00000 243 -1.3100 2.00000 244 -1.2628 2.00000 245 -1.2481 2.00000 246 -1.2268 2.00000 247 -1.2092 2.00000 248 -1.1976 2.00000 249 -1.1560 2.00000 250 -1.1395 2.00000 251 -1.0963 2.00000 252 -1.0676 2.00000 253 -1.0637 2.00000 254 -1.0438 2.00000 255 -1.0259 2.00000 256 -0.9879 2.00000 257 -0.9740 2.00000 258 -0.9595 2.00000 259 -0.9549 2.00000 260 -0.9248 2.00000 261 -0.9248 2.00000 262 -0.9013 2.00000 263 -0.8782 2.00000 264 -0.8548 2.00000 265 -0.8114 2.00000 266 -0.7917 2.00000 267 -0.7747 2.00000 268 -0.7256 2.00000 269 -0.6838 2.00000 270 -0.6837 2.00000 271 -0.6487 2.00000 272 -0.6348 2.00000 273 -0.6295 2.00000 274 -0.6126 2.00000 275 -0.5704 2.00000 276 -0.5578 2.00000 277 -0.5013 2.00000 278 -0.4382 2.00000 279 -0.3708 2.00000 280 -0.3205 2.00000 281 5.2303 0.00000 282 5.3575 0.00000 283 5.3918 0.00000 284 6.0256 0.00000 285 6.4699 0.00000 286 6.6216 0.00000 287 6.8196 0.00000 288 6.8233 0.00000 289 7.0033 0.00000 290 7.0948 0.00000 291 7.1216 0.00000 292 7.1441 0.00000 293 7.1813 0.00000 294 7.3542 0.00000 295 7.3560 0.00000 296 7.3661 0.00000 297 7.3875 0.00000 298 7.4535 0.00000 299 7.5786 0.00000 300 7.5883 0.00000 301 7.6401 0.00000 302 7.6814 0.00000 303 7.7050 0.00000 304 7.7199 0.00000 305 7.7750 0.00000 306 7.8093 0.00000 307 7.8435 0.00000 308 7.8546 0.00000 309 7.8945 0.00000 310 7.8961 0.00000 311 7.9492 0.00000 312 7.9584 0.00000 313 8.0280 0.00000 314 8.0325 0.00000 315 8.1156 0.00000 316 8.1157 0.00000 317 8.1713 0.00000 318 8.1865 0.00000 319 8.2097 0.00000 320 8.2173 0.00000 321 8.2365 0.00000 322 8.2632 0.00000 323 8.3807 0.00000 324 8.3921 0.00000 325 8.4111 0.00000 326 8.4341 0.00000 327 8.4680 0.00000 328 8.4927 0.00000 329 8.5062 0.00000 330 8.5341 0.00000 331 8.5656 0.00000 332 8.6297 0.00000 333 8.7000 0.00000 334 8.7396 0.00000 335 8.7452 0.00000 336 8.7647 0.00000 337 8.7814 0.00000 338 8.8122 0.00000 339 8.8224 0.00000 340 8.8322 0.00000 341 8.8463 0.00000 342 8.9189 0.00000 343 8.9471 0.00000 344 9.0219 0.00000 345 9.0468 0.00000 346 9.0536 0.00000 347 9.0636 0.00000 348 9.1124 0.00000 349 9.1461 0.00000 350 9.2006 0.00000 351 9.2969 0.00000 352 9.3010 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.1013 2.00000 2 -28.1013 2.00000 3 -27.6113 2.00000 4 -27.6112 2.00000 5 -27.5518 2.00000 6 -27.5517 2.00000 7 -27.5450 2.00000 8 -27.5450 2.00000 9 -23.5721 2.00000 10 -23.5621 2.00000 11 -23.4972 2.00000 12 -23.4936 2.00000 13 -23.0405 2.00000 14 -23.0355 2.00000 15 -22.9834 2.00000 16 -22.9789 2.00000 17 -19.9281 2.00000 18 -19.9061 2.00000 19 -19.8402 2.00000 20 -19.8341 2.00000 21 -19.8008 2.00000 22 -19.7976 2.00000 23 -19.7691 2.00000 24 -19.7119 2.00000 25 -19.6903 2.00000 26 -19.6791 2.00000 27 -19.6585 2.00000 28 -19.6452 2.00000 29 -19.6331 2.00000 30 -19.6257 2.00000 31 -19.5809 2.00000 32 -19.5740 2.00000 33 -19.5635 2.00000 34 -19.5556 2.00000 35 -19.5509 2.00000 36 -19.4889 2.00000 37 -19.3665 2.00000 38 -19.3493 2.00000 39 -19.3164 2.00000 40 -19.3095 2.00000 41 -19.2986 2.00000 42 -19.2982 2.00000 43 -19.2511 2.00000 44 -19.2398 2.00000 45 -19.2371 2.00000 46 -19.2215 2.00000 47 -19.1954 2.00000 48 -19.1882 2.00000 49 -19.1648 2.00000 50 -19.1485 2.00000 51 -18.8986 2.00000 52 -18.8559 2.00000 53 -18.8363 2.00000 54 -18.8204 2.00000 55 -18.8094 2.00000 56 -18.7926 2.00000 57 -18.7720 2.00000 58 -18.7698 2.00000 59 -18.7405 2.00000 60 -18.7293 2.00000 61 -18.6884 2.00000 62 -18.6736 2.00000 63 -13.4594 2.00000 64 -13.4593 2.00000 65 -13.1366 2.00000 66 -13.1332 2.00000 67 -12.8968 2.00000 68 -12.8934 2.00000 69 -12.7534 2.00000 70 -12.7491 2.00000 71 -11.6241 2.00000 72 -11.6237 2.00000 73 -11.6010 2.00000 74 -11.5992 2.00000 75 -11.5643 2.00000 76 -11.5637 2.00000 77 -11.1707 2.00000 78 -11.1635 2.00000 79 -11.1465 2.00000 80 -11.1405 2.00000 81 -11.1263 2.00000 82 -11.1248 2.00000 83 -11.1178 2.00000 84 -11.1088 2.00000 85 -11.0960 2.00000 86 -11.0914 2.00000 87 -11.0740 2.00000 88 -11.0708 2.00000 89 -11.0464 2.00000 90 -11.0457 2.00000 91 -11.0445 2.00000 92 -11.0421 2.00000 93 -11.0330 2.00000 94 -11.0315 2.00000 95 -9.5636 2.00000 96 -9.3694 2.00000 97 -9.3254 2.00000 98 -9.1451 2.00000 99 -9.0004 2.00000 100 -8.8002 2.00000 101 -8.7928 2.00000 102 -8.6486 2.00000 103 -8.0307 2.00000 104 -7.9858 2.00000 105 -7.8252 2.00000 106 -7.7542 2.00000 107 -7.7471 2.00000 108 -7.7395 2.00000 109 -7.6966 2.00000 110 -7.6872 2.00000 111 -7.5747 2.00000 112 -7.5524 2.00000 113 -7.5285 2.00000 114 -7.5261 2.00000 115 -7.4716 2.00000 116 -7.4448 2.00000 117 -7.4386 2.00000 118 -7.3899 2.00000 119 -7.3484 2.00000 120 -7.3087 2.00000 121 -7.2957 2.00000 122 -7.2569 2.00000 123 -7.1377 2.00000 124 -7.1284 2.00000 125 -7.0508 2.00000 126 -6.9647 2.00000 127 -6.9577 2.00000 128 -6.9463 2.00000 129 -6.7763 2.00000 130 -6.7511 2.00000 131 -6.6792 2.00000 132 -6.6526 2.00000 133 -6.6436 2.00000 134 -6.6019 2.00000 135 -6.5907 2.00000 136 -6.5045 2.00000 137 -6.4504 2.00000 138 -6.3283 2.00000 139 -6.2709 2.00000 140 -6.2581 2.00000 141 -6.2336 2.00000 142 -6.1618 2.00000 143 -6.1415 2.00000 144 -6.0726 2.00000 145 -5.9020 2.00000 146 -5.8850 2.00000 147 -5.7200 2.00000 148 -5.6631 2.00000 149 -5.4351 2.00000 150 -5.3720 2.00000 151 -5.1883 2.00000 152 -5.1839 2.00000 153 -5.0501 2.00000 154 -4.9665 2.00000 155 -4.9379 2.00000 156 -4.8015 2.00000 157 -4.7837 2.00000 158 -4.7779 2.00000 159 -4.6772 2.00000 160 -4.6636 2.00000 161 -4.6159 2.00000 162 -4.5918 2.00000 163 -4.5251 2.00000 164 -4.4329 2.00000 165 -4.3275 2.00000 166 -4.2867 2.00000 167 -4.2288 2.00000 168 -4.1976 2.00000 169 -3.8810 2.00000 170 -3.8666 2.00000 171 -3.8106 2.00000 172 -3.7655 2.00000 173 -3.6728 2.00000 174 -3.6658 2.00000 175 -3.5981 2.00000 176 -3.5441 2.00000 177 -3.4101 2.00000 178 -3.3709 2.00000 179 -3.3355 2.00000 180 -3.3192 2.00000 181 -3.2825 2.00000 182 -3.2712 2.00000 183 -3.2530 2.00000 184 -3.2293 2.00000 185 -3.2098 2.00000 186 -3.1898 2.00000 187 -3.1701 2.00000 188 -3.1700 2.00000 189 -3.1519 2.00000 190 -3.1396 2.00000 191 -3.0596 2.00000 192 -3.0563 2.00000 193 -3.0208 2.00000 194 -3.0145 2.00000 195 -2.8875 2.00000 196 -2.8540 2.00000 197 -2.8510 2.00000 198 -2.8349 2.00000 199 -2.8183 2.00000 200 -2.7602 2.00000 201 -2.7221 2.00000 202 -2.6833 2.00000 203 -2.5729 2.00000 204 -2.5692 2.00000 205 -2.5672 2.00000 206 -2.5547 2.00000 207 -2.4845 2.00000 208 -2.4838 2.00000 209 -2.3666 2.00000 210 -2.3387 2.00000 211 -2.2823 2.00000 212 -2.2781 2.00000 213 -2.2745 2.00000 214 -2.2453 2.00000 215 -2.2249 2.00000 216 -2.2182 2.00000 217 -2.1755 2.00000 218 -2.0880 2.00000 219 -1.9867 2.00000 220 -1.9512 2.00000 221 -1.8664 2.00000 222 -1.8640 2.00000 223 -1.8168 2.00000 224 -1.7969 2.00000 225 -1.7948 2.00000 226 -1.7531 2.00000 227 -1.7511 2.00000 228 -1.6858 2.00000 229 -1.6329 2.00000 230 -1.6141 2.00000 231 -1.5770 2.00000 232 -1.5614 2.00000 233 -1.5546 2.00000 234 -1.5222 2.00000 235 -1.4666 2.00000 236 -1.4639 2.00000 237 -1.4255 2.00000 238 -1.3758 2.00000 239 -1.3637 2.00000 240 -1.3296 2.00000 241 -1.3231 2.00000 242 -1.3080 2.00000 243 -1.2762 2.00000 244 -1.2717 2.00000 245 -1.2688 2.00000 246 -1.2315 2.00000 247 -1.2291 2.00000 248 -1.1993 2.00000 249 -1.1503 2.00000 250 -1.1226 2.00000 251 -1.0994 2.00000 252 -1.0691 2.00000 253 -1.0610 2.00000 254 -1.0559 2.00000 255 -1.0419 2.00000 256 -1.0106 2.00000 257 -0.9898 2.00000 258 -0.9813 2.00000 259 -0.9722 2.00000 260 -0.9674 2.00000 261 -0.8951 2.00000 262 -0.8896 2.00000 263 -0.8893 2.00000 264 -0.8855 2.00000 265 -0.8297 2.00000 266 -0.8244 2.00000 267 -0.7784 2.00000 268 -0.7313 2.00000 269 -0.7224 2.00000 270 -0.6608 2.00000 271 -0.6598 2.00000 272 -0.6391 2.00000 273 -0.6186 2.00000 274 -0.6081 2.00000 275 -0.5747 2.00000 276 -0.5487 2.00000 277 -0.4695 2.00000 278 -0.4597 2.00000 279 -0.3661 2.00000 280 -0.3233 2.00000 281 5.1903 0.00000 282 5.4519 0.00000 283 6.1948 0.00000 284 6.2232 0.00000 285 6.3096 0.00000 286 6.3356 0.00000 287 6.6781 0.00000 288 6.6988 0.00000 289 6.8113 0.00000 290 6.8216 0.00000 291 7.0296 0.00000 292 7.0842 0.00000 293 7.1633 0.00000 294 7.1925 0.00000 295 7.1927 0.00000 296 7.2830 0.00000 297 7.2906 0.00000 298 7.3905 0.00000 299 7.5244 0.00000 300 7.5994 0.00000 301 7.6317 0.00000 302 7.6532 0.00000 303 7.6801 0.00000 304 7.7384 0.00000 305 7.7767 0.00000 306 7.8794 0.00000 307 7.8989 0.00000 308 7.9222 0.00000 309 7.9365 0.00000 310 7.9856 0.00000 311 8.0027 0.00000 312 8.0620 0.00000 313 8.0631 0.00000 314 8.0862 0.00000 315 8.1058 0.00000 316 8.1117 0.00000 317 8.1862 0.00000 318 8.1874 0.00000 319 8.2416 0.00000 320 8.2537 0.00000 321 8.2717 0.00000 322 8.2959 0.00000 323 8.3201 0.00000 324 8.3661 0.00000 325 8.4634 0.00000 326 8.4795 0.00000 327 8.5385 0.00000 328 8.5614 0.00000 329 8.5739 0.00000 330 8.6047 0.00000 331 8.6310 0.00000 332 8.6867 0.00000 333 8.7083 0.00000 334 8.7372 0.00000 335 8.7462 0.00000 336 8.7479 0.00000 337 8.8385 0.00000 338 8.8852 0.00000 339 8.9190 0.00000 340 8.9522 0.00000 341 8.9864 0.00000 342 8.9939 0.00000 343 9.0100 0.00000 344 9.0216 0.00000 345 9.0322 0.00000 346 9.1207 0.00000 347 9.1384 0.00000 348 9.1584 0.00000 349 9.1736 0.00000 350 9.2011 0.00000 351 9.2175 0.00000 352 9.2647 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.1013 2.00000 2 -28.1013 2.00000 3 -27.6113 2.00000 4 -27.6112 2.00000 5 -27.5517 2.00000 6 -27.5517 2.00000 7 -27.5450 2.00000 8 -27.5450 2.00000 9 -23.5714 2.00000 10 -23.5630 2.00000 11 -23.4981 2.00000 12 -23.4928 2.00000 13 -23.0411 2.00000 14 -23.0350 2.00000 15 -22.9828 2.00000 16 -22.9795 2.00000 17 -19.9236 2.00000 18 -19.9115 2.00000 19 -19.8379 2.00000 20 -19.8337 2.00000 21 -19.8015 2.00000 22 -19.8014 2.00000 23 -19.7634 2.00000 24 -19.7238 2.00000 25 -19.6856 2.00000 26 -19.6738 2.00000 27 -19.6565 2.00000 28 -19.6463 2.00000 29 -19.6314 2.00000 30 -19.6296 2.00000 31 -19.5884 2.00000 32 -19.5716 2.00000 33 -19.5588 2.00000 34 -19.5575 2.00000 35 -19.5511 2.00000 36 -19.4887 2.00000 37 -19.3650 2.00000 38 -19.3502 2.00000 39 -19.3180 2.00000 40 -19.3055 2.00000 41 -19.3019 2.00000 42 -19.2969 2.00000 43 -19.2461 2.00000 44 -19.2437 2.00000 45 -19.2393 2.00000 46 -19.2255 2.00000 47 -19.1904 2.00000 48 -19.1887 2.00000 49 -19.1613 2.00000 50 -19.1524 2.00000 51 -18.8991 2.00000 52 -18.8559 2.00000 53 -18.8364 2.00000 54 -18.8208 2.00000 55 -18.8096 2.00000 56 -18.7919 2.00000 57 -18.7713 2.00000 58 -18.7699 2.00000 59 -18.7408 2.00000 60 -18.7296 2.00000 61 -18.6888 2.00000 62 -18.6735 2.00000 63 -13.4600 2.00000 64 -13.4587 2.00000 65 -13.1367 2.00000 66 -13.1330 2.00000 67 -12.8954 2.00000 68 -12.8949 2.00000 69 -12.7512 2.00000 70 -12.7510 2.00000 71 -11.6244 2.00000 72 -11.6238 2.00000 73 -11.6005 2.00000 74 -11.5997 2.00000 75 -11.5641 2.00000 76 -11.5639 2.00000 77 -11.1677 2.00000 78 -11.1676 2.00000 79 -11.1443 2.00000 80 -11.1440 2.00000 81 -11.1220 2.00000 82 -11.1212 2.00000 83 -11.1181 2.00000 84 -11.1169 2.00000 85 -11.0924 2.00000 86 -11.0922 2.00000 87 -11.0728 2.00000 88 -11.0726 2.00000 89 -11.0457 2.00000 90 -11.0454 2.00000 91 -11.0441 2.00000 92 -11.0440 2.00000 93 -11.0322 2.00000 94 -11.0320 2.00000 95 -9.5630 2.00000 96 -9.3699 2.00000 97 -9.3261 2.00000 98 -9.1461 2.00000 99 -8.9911 2.00000 100 -8.8107 2.00000 101 -8.7940 2.00000 102 -8.6452 2.00000 103 -8.0130 2.00000 104 -7.9991 2.00000 105 -7.8210 2.00000 106 -7.7710 2.00000 107 -7.7518 2.00000 108 -7.7176 2.00000 109 -7.6857 2.00000 110 -7.6460 2.00000 111 -7.6366 2.00000 112 -7.5828 2.00000 113 -7.5335 2.00000 114 -7.5218 2.00000 115 -7.4679 2.00000 116 -7.4279 2.00000 117 -7.4252 2.00000 118 -7.3937 2.00000 119 -7.3465 2.00000 120 -7.3273 2.00000 121 -7.2807 2.00000 122 -7.2463 2.00000 123 -7.1435 2.00000 124 -7.1220 2.00000 125 -7.0737 2.00000 126 -6.9496 2.00000 127 -6.9399 2.00000 128 -6.9290 2.00000 129 -6.8202 2.00000 130 -6.7533 2.00000 131 -6.7046 2.00000 132 -6.6650 2.00000 133 -6.6364 2.00000 134 -6.5832 2.00000 135 -6.5767 2.00000 136 -6.5137 2.00000 137 -6.4307 2.00000 138 -6.3009 2.00000 139 -6.2960 2.00000 140 -6.2532 2.00000 141 -6.2390 2.00000 142 -6.1575 2.00000 143 -6.1537 2.00000 144 -6.0723 2.00000 145 -5.9028 2.00000 146 -5.8847 2.00000 147 -5.7007 2.00000 148 -5.6837 2.00000 149 -5.4060 2.00000 150 -5.3818 2.00000 151 -5.2155 2.00000 152 -5.1871 2.00000 153 -5.0244 2.00000 154 -5.0138 2.00000 155 -4.8679 2.00000 156 -4.8292 2.00000 157 -4.7720 2.00000 158 -4.7286 2.00000 159 -4.7279 2.00000 160 -4.6795 2.00000 161 -4.6129 2.00000 162 -4.5878 2.00000 163 -4.4938 2.00000 164 -4.4796 2.00000 165 -4.3267 2.00000 166 -4.2923 2.00000 167 -4.2370 2.00000 168 -4.1911 2.00000 169 -3.8905 2.00000 170 -3.8634 2.00000 171 -3.8142 2.00000 172 -3.7568 2.00000 173 -3.6707 2.00000 174 -3.6650 2.00000 175 -3.5899 2.00000 176 -3.5353 2.00000 177 -3.3988 2.00000 178 -3.3970 2.00000 179 -3.3303 2.00000 180 -3.3259 2.00000 181 -3.3023 2.00000 182 -3.2741 2.00000 183 -3.2538 2.00000 184 -3.2288 2.00000 185 -3.2258 2.00000 186 -3.1804 2.00000 187 -3.1684 2.00000 188 -3.1485 2.00000 189 -3.1234 2.00000 190 -3.1233 2.00000 191 -3.0813 2.00000 192 -3.0362 2.00000 193 -3.0280 2.00000 194 -3.0154 2.00000 195 -2.8882 2.00000 196 -2.8466 2.00000 197 -2.8263 2.00000 198 -2.8248 2.00000 199 -2.7963 2.00000 200 -2.7845 2.00000 201 -2.7278 2.00000 202 -2.7234 2.00000 203 -2.5793 2.00000 204 -2.5753 2.00000 205 -2.5637 2.00000 206 -2.5575 2.00000 207 -2.4846 2.00000 208 -2.4806 2.00000 209 -2.3400 2.00000 210 -2.3113 2.00000 211 -2.3025 2.00000 212 -2.2971 2.00000 213 -2.2640 2.00000 214 -2.2371 2.00000 215 -2.2341 2.00000 216 -2.2325 2.00000 217 -2.1712 2.00000 218 -2.1055 2.00000 219 -1.9949 2.00000 220 -1.9510 2.00000 221 -1.8714 2.00000 222 -1.8475 2.00000 223 -1.8349 2.00000 224 -1.8078 2.00000 225 -1.7867 2.00000 226 -1.7529 2.00000 227 -1.7399 2.00000 228 -1.7051 2.00000 229 -1.6334 2.00000 230 -1.6257 2.00000 231 -1.5747 2.00000 232 -1.5617 2.00000 233 -1.5251 2.00000 234 -1.5114 2.00000 235 -1.4738 2.00000 236 -1.4550 2.00000 237 -1.4243 2.00000 238 -1.3752 2.00000 239 -1.3558 2.00000 240 -1.3494 2.00000 241 -1.3371 2.00000 242 -1.2946 2.00000 243 -1.2716 2.00000 244 -1.2685 2.00000 245 -1.2677 2.00000 246 -1.2392 2.00000 247 -1.2168 2.00000 248 -1.1902 2.00000 249 -1.1852 2.00000 250 -1.1084 2.00000 251 -1.1041 2.00000 252 -1.0944 2.00000 253 -1.0499 2.00000 254 -1.0427 2.00000 255 -1.0413 2.00000 256 -1.0228 2.00000 257 -1.0059 2.00000 258 -0.9597 2.00000 259 -0.9597 2.00000 260 -0.9442 2.00000 261 -0.9148 2.00000 262 -0.9060 2.00000 263 -0.8907 2.00000 264 -0.8867 2.00000 265 -0.8066 2.00000 266 -0.8062 2.00000 267 -0.7796 2.00000 268 -0.7266 2.00000 269 -0.7176 2.00000 270 -0.6622 2.00000 271 -0.6593 2.00000 272 -0.6406 2.00000 273 -0.6317 2.00000 274 -0.6184 2.00000 275 -0.5673 2.00000 276 -0.5616 2.00000 277 -0.5176 2.00000 278 -0.3903 2.00000 279 -0.3711 2.00000 280 -0.3490 2.00000 281 5.3809 0.00000 282 5.6480 0.00000 283 5.7532 0.00000 284 5.8856 0.00000 285 6.4147 0.00000 286 6.4497 0.00000 287 6.5886 0.00000 288 6.6378 0.00000 289 6.8536 0.00000 290 6.9143 0.00000 291 7.0493 0.00000 292 7.1255 0.00000 293 7.1886 0.00000 294 7.2114 0.00000 295 7.2477 0.00000 296 7.3666 0.00000 297 7.4097 0.00000 298 7.4709 0.00000 299 7.4965 0.00000 300 7.5759 0.00000 301 7.5971 0.00000 302 7.6599 0.00000 303 7.7073 0.00000 304 7.7671 0.00000 305 7.8367 0.00000 306 7.8536 0.00000 307 7.8706 0.00000 308 7.8806 0.00000 309 7.9328 0.00000 310 7.9446 0.00000 311 7.9688 0.00000 312 7.9714 0.00000 313 8.0613 0.00000 314 8.0734 0.00000 315 8.1040 0.00000 316 8.1091 0.00000 317 8.1340 0.00000 318 8.1480 0.00000 319 8.2495 0.00000 320 8.2744 0.00000 321 8.3343 0.00000 322 8.3509 0.00000 323 8.3779 0.00000 324 8.3806 0.00000 325 8.4002 0.00000 326 8.4658 0.00000 327 8.5060 0.00000 328 8.5263 0.00000 329 8.5815 0.00000 330 8.5857 0.00000 331 8.6115 0.00000 332 8.6308 0.00000 333 8.6793 0.00000 334 8.7227 0.00000 335 8.7265 0.00000 336 8.7614 0.00000 337 8.8300 0.00000 338 8.8458 0.00000 339 8.9249 0.00000 340 8.9420 0.00000 341 8.9599 0.00000 342 9.0083 0.00000 343 9.0201 0.00000 344 9.0304 0.00000 345 9.0827 0.00000 346 9.1053 0.00000 347 9.1238 0.00000 348 9.1296 0.00000 349 9.2195 0.00000 350 9.2241 0.00000 351 9.2396 0.00000 352 9.2868 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.1013 2.00000 2 -28.1013 2.00000 3 -27.6113 2.00000 4 -27.6112 2.00000 5 -27.5518 2.00000 6 -27.5517 2.00000 7 -27.5450 2.00000 8 -27.5450 2.00000 9 -23.5706 2.00000 10 -23.5637 2.00000 11 -23.4990 2.00000 12 -23.4920 2.00000 13 -23.0417 2.00000 14 -23.0343 2.00000 15 -22.9822 2.00000 16 -22.9802 2.00000 17 -19.9296 2.00000 18 -19.9034 2.00000 19 -19.8377 2.00000 20 -19.8336 2.00000 21 -19.8072 2.00000 22 -19.7982 2.00000 23 -19.7581 2.00000 24 -19.7332 2.00000 25 -19.6840 2.00000 26 -19.6642 2.00000 27 -19.6568 2.00000 28 -19.6543 2.00000 29 -19.6315 2.00000 30 -19.6308 2.00000 31 -19.5861 2.00000 32 -19.5699 2.00000 33 -19.5584 2.00000 34 -19.5574 2.00000 35 -19.5544 2.00000 36 -19.4884 2.00000 37 -19.3624 2.00000 38 -19.3511 2.00000 39 -19.3210 2.00000 40 -19.3041 2.00000 41 -19.3006 2.00000 42 -19.2970 2.00000 43 -19.2462 2.00000 44 -19.2404 2.00000 45 -19.2387 2.00000 46 -19.2334 2.00000 47 -19.1915 2.00000 48 -19.1817 2.00000 49 -19.1593 2.00000 50 -19.1566 2.00000 51 -18.8985 2.00000 52 -18.8569 2.00000 53 -18.8364 2.00000 54 -18.8214 2.00000 55 -18.8097 2.00000 56 -18.7912 2.00000 57 -18.7707 2.00000 58 -18.7698 2.00000 59 -18.7408 2.00000 60 -18.7297 2.00000 61 -18.6892 2.00000 62 -18.6734 2.00000 63 -13.4608 2.00000 64 -13.4580 2.00000 65 -13.1367 2.00000 66 -13.1328 2.00000 67 -12.8964 2.00000 68 -12.8938 2.00000 69 -12.7534 2.00000 70 -12.7488 2.00000 71 -11.6246 2.00000 72 -11.6239 2.00000 73 -11.6018 2.00000 74 -11.5983 2.00000 75 -11.5642 2.00000 76 -11.5638 2.00000 77 -11.1705 2.00000 78 -11.1637 2.00000 79 -11.1470 2.00000 80 -11.1401 2.00000 81 -11.1257 2.00000 82 -11.1257 2.00000 83 -11.1171 2.00000 84 -11.1103 2.00000 85 -11.0969 2.00000 86 -11.0909 2.00000 87 -11.0742 2.00000 88 -11.0704 2.00000 89 -11.0469 2.00000 90 -11.0466 2.00000 91 -11.0441 2.00000 92 -11.0417 2.00000 93 -11.0329 2.00000 94 -11.0312 2.00000 95 -9.5591 2.00000 96 -9.3742 2.00000 97 -9.3258 2.00000 98 -9.1475 2.00000 99 -8.9843 2.00000 100 -8.8123 2.00000 101 -8.8029 2.00000 102 -8.6403 2.00000 103 -8.0256 2.00000 104 -7.9658 2.00000 105 -7.8220 2.00000 106 -7.8027 2.00000 107 -7.7493 2.00000 108 -7.7090 2.00000 109 -7.6847 2.00000 110 -7.6766 2.00000 111 -7.5995 2.00000 112 -7.5617 2.00000 113 -7.5499 2.00000 114 -7.5003 2.00000 115 -7.4710 2.00000 116 -7.4454 2.00000 117 -7.4278 2.00000 118 -7.4093 2.00000 119 -7.3567 2.00000 120 -7.3213 2.00000 121 -7.2920 2.00000 122 -7.2143 2.00000 123 -7.1659 2.00000 124 -7.1290 2.00000 125 -7.0452 2.00000 126 -6.9430 2.00000 127 -6.9380 2.00000 128 -6.9295 2.00000 129 -6.8374 2.00000 130 -6.7599 2.00000 131 -6.6992 2.00000 132 -6.6690 2.00000 133 -6.6562 2.00000 134 -6.5927 2.00000 135 -6.5551 2.00000 136 -6.5072 2.00000 137 -6.4209 2.00000 138 -6.3040 2.00000 139 -6.2882 2.00000 140 -6.2553 2.00000 141 -6.2379 2.00000 142 -6.1830 2.00000 143 -6.1340 2.00000 144 -6.0708 2.00000 145 -5.9201 2.00000 146 -5.8613 2.00000 147 -5.7108 2.00000 148 -5.6881 2.00000 149 -5.4203 2.00000 150 -5.3303 2.00000 151 -5.2475 2.00000 152 -5.1827 2.00000 153 -5.0525 2.00000 154 -5.0001 2.00000 155 -4.9023 2.00000 156 -4.7866 2.00000 157 -4.7483 2.00000 158 -4.7290 2.00000 159 -4.7117 2.00000 160 -4.6954 2.00000 161 -4.6179 2.00000 162 -4.5833 2.00000 163 -4.5437 2.00000 164 -4.4597 2.00000 165 -4.3190 2.00000 166 -4.3016 2.00000 167 -4.2377 2.00000 168 -4.1939 2.00000 169 -3.8936 2.00000 170 -3.8583 2.00000 171 -3.8211 2.00000 172 -3.7527 2.00000 173 -3.6792 2.00000 174 -3.6681 2.00000 175 -3.5429 2.00000 176 -3.5302 2.00000 177 -3.4227 2.00000 178 -3.3979 2.00000 179 -3.3330 2.00000 180 -3.3076 2.00000 181 -3.2978 2.00000 182 -3.2870 2.00000 183 -3.2701 2.00000 184 -3.2284 2.00000 185 -3.2139 2.00000 186 -3.1783 2.00000 187 -3.1497 2.00000 188 -3.1356 2.00000 189 -3.1243 2.00000 190 -3.1188 2.00000 191 -3.0787 2.00000 192 -3.0654 2.00000 193 -3.0557 2.00000 194 -3.0112 2.00000 195 -2.8871 2.00000 196 -2.8783 2.00000 197 -2.8311 2.00000 198 -2.7839 2.00000 199 -2.7804 2.00000 200 -2.7700 2.00000 201 -2.7305 2.00000 202 -2.7233 2.00000 203 -2.5918 2.00000 204 -2.5783 2.00000 205 -2.5622 2.00000 206 -2.5524 2.00000 207 -2.4732 2.00000 208 -2.4726 2.00000 209 -2.3849 2.00000 210 -2.3041 2.00000 211 -2.3037 2.00000 212 -2.2735 2.00000 213 -2.2616 2.00000 214 -2.2525 2.00000 215 -2.2451 2.00000 216 -2.2127 2.00000 217 -2.1544 2.00000 218 -2.1215 2.00000 219 -2.0029 2.00000 220 -1.9497 2.00000 221 -1.8752 2.00000 222 -1.8458 2.00000 223 -1.8410 2.00000 224 -1.8289 2.00000 225 -1.7801 2.00000 226 -1.7523 2.00000 227 -1.7324 2.00000 228 -1.7238 2.00000 229 -1.6293 2.00000 230 -1.6024 2.00000 231 -1.5757 2.00000 232 -1.5745 2.00000 233 -1.5323 2.00000 234 -1.4904 2.00000 235 -1.4593 2.00000 236 -1.4328 2.00000 237 -1.4299 2.00000 238 -1.3885 2.00000 239 -1.3860 2.00000 240 -1.3387 2.00000 241 -1.3290 2.00000 242 -1.3217 2.00000 243 -1.3201 2.00000 244 -1.2904 2.00000 245 -1.2464 2.00000 246 -1.2411 2.00000 247 -1.2201 2.00000 248 -1.1665 2.00000 249 -1.1604 2.00000 250 -1.1259 2.00000 251 -1.0886 2.00000 252 -1.0661 2.00000 253 -1.0625 2.00000 254 -1.0536 2.00000 255 -1.0191 2.00000 256 -0.9895 2.00000 257 -0.9891 2.00000 258 -0.9750 2.00000 259 -0.9598 2.00000 260 -0.9432 2.00000 261 -0.9392 2.00000 262 -0.9179 2.00000 263 -0.9010 2.00000 264 -0.8878 2.00000 265 -0.8123 2.00000 266 -0.7870 2.00000 267 -0.7764 2.00000 268 -0.7247 2.00000 269 -0.7036 2.00000 270 -0.6827 2.00000 271 -0.6577 2.00000 272 -0.6409 2.00000 273 -0.6363 2.00000 274 -0.6171 2.00000 275 -0.5756 2.00000 276 -0.5540 2.00000 277 -0.5109 2.00000 278 -0.4377 2.00000 279 -0.3605 2.00000 280 -0.3217 2.00000 281 5.4835 0.00000 282 5.6802 0.00000 283 5.8915 0.00000 284 5.8989 0.00000 285 6.1229 0.00000 286 6.1942 0.00000 287 6.3938 0.00000 288 6.7755 0.00000 289 6.9355 0.00000 290 6.9605 0.00000 291 7.1566 0.00000 292 7.1883 0.00000 293 7.2021 0.00000 294 7.2049 0.00000 295 7.3247 0.00000 296 7.3483 0.00000 297 7.4103 0.00000 298 7.4471 0.00000 299 7.5823 0.00000 300 7.5931 0.00000 301 7.6450 0.00000 302 7.6661 0.00000 303 7.7148 0.00000 304 7.7467 0.00000 305 7.7832 0.00000 306 7.8194 0.00000 307 7.8819 0.00000 308 7.8856 0.00000 309 7.9037 0.00000 310 7.9399 0.00000 311 7.9762 0.00000 312 8.0215 0.00000 313 8.0277 0.00000 314 8.0867 0.00000 315 8.1108 0.00000 316 8.1272 0.00000 317 8.1319 0.00000 318 8.1757 0.00000 319 8.2043 0.00000 320 8.2676 0.00000 321 8.2797 0.00000 322 8.3063 0.00000 323 8.3105 0.00000 324 8.3968 0.00000 325 8.4067 0.00000 326 8.4256 0.00000 327 8.5019 0.00000 328 8.5261 0.00000 329 8.5595 0.00000 330 8.6630 0.00000 331 8.6714 0.00000 332 8.6755 0.00000 333 8.7108 0.00000 334 8.7414 0.00000 335 8.7418 0.00000 336 8.8140 0.00000 337 8.8256 0.00000 338 8.8502 0.00000 339 8.8760 0.00000 340 8.9445 0.00000 341 8.9448 0.00000 342 8.9781 0.00000 343 8.9847 0.00000 344 9.0418 0.00000 345 9.0607 0.00000 346 9.0944 0.00000 347 9.1300 0.00000 348 9.1832 0.00000 349 9.2294 0.00000 350 9.2297 0.00000 351 9.2536 0.00000 352 9.2547 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.126 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.126 -2.144 -0.000 -0.002 -0.002 -0.000 -0.002 -0.002 -0.000 -0.000 -16.756 0.000 -0.000 -16.509 0.000 -0.000 -0.001 -0.002 0.000 -16.757 0.001 0.000 -16.511 0.001 -0.002 -0.002 -0.000 0.001 -16.759 -0.000 0.001 -16.512 -0.000 -0.000 -16.509 0.000 -0.000 -16.259 0.000 -0.000 -0.001 -0.002 0.000 -16.511 0.001 0.000 -16.260 0.001 -0.001 -0.002 -0.000 0.001 -16.512 -0.000 0.001 -16.262 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.031 0.000 0.020 0.031 0.000 0.000 -0.000 -0.001 0.001 -0.006 0.218 0.000 0.096 0.037 0.000 -0.082 -0.020 0.000 0.000 0.003 0.000 -0.002 0.000 0.000 3.340 0.000 0.000 -1.313 0.000 0.000 0.032 0.015 0.000 0.000 0.000 -0.020 0.096 0.000 3.324 0.030 0.000 -1.314 -0.019 0.000 0.000 0.036 -0.015 -0.011 -0.031 0.037 0.000 0.030 3.172 0.000 -0.019 -1.175 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 -1.313 0.000 0.000 1.298 0.000 0.000 -0.025 -0.013 0.000 0.000 0.000 0.020 -0.082 0.000 -1.314 -0.019 0.000 1.313 0.008 0.000 0.000 -0.029 0.016 0.010 0.031 -0.020 0.000 -0.019 -1.175 0.000 0.008 1.188 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.032 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 -0.000 0.003 0.000 0.036 -0.024 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.015 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.011 0.000 0.000 0.010 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2986384 Edisp (eV): -12.58959 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.70576 1156.70576 1156.70576 Ewald -5225.76838 -8179.96250 -7478.43700 -0.00000 0.00000 423.18145 Hartree 5992.75989 3903.17948 4287.53138 -0.00001 -0.00001 288.48127 E(xc) -2509.83992 -2513.71399 -2512.03513 0.00014 0.00002 1.20217 Local -9051.86328 -4186.35656 -5133.82151 0.00177 0.00003 -685.82323 n-local -688.23187 -695.92781 -691.36147 -0.01475 0.00054 -1.00457 augment 157.50043 168.53975 158.35564 -0.00178 0.00016 -1.06891 Kinetic 10182.58959 10361.81951 10226.81005 0.06216 -0.00039 -25.48201 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87435 -14.46478 -13.72413 -0.00000 0.00000 0.39076 ------------------------------------------------------------------------------------- Total -0.02213 -0.18112 0.02359 0.00000 0.00000 -0.12308 in kB -0.02375 -0.19439 0.02532 0.00000 0.00000 -0.13210 external pressure = -0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.80 direct lattice vectors reciprocal lattice vectors 19.670474737 0.000000000 -0.075723723 0.050855113 -0.062299231 0.004545798 9.835237369 8.025781274 -0.037861862 0.000000000 0.124598462 0.000000000 -0.845522296 0.000000000 9.459094379 0.000407115 0.000000000 0.105754757 length of vectors 19.670620490 12.694348848 9.496808645 0.080548749 0.124598462 0.105755540 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.163E-05 0.543E+02 0.130E+03 -.130E-10 -.549E+02 0.728E+00 0.000E+00 0.559E+00 0.350E-04 0.106E-06 -.235E-02 0.131E+03 -.163E-05 -.543E+02 -.130E+03 0.111E-10 0.549E+02 -.728E+00 0.000E+00 -.559E+00 -.350E-04 -.106E-06 0.235E-02 -.133E+03 -.156E-06 0.509E+02 0.132E+03 0.196E-10 -.514E+02 0.111E+01 0.000E+00 0.492E+00 -.240E-02 -.233E-06 -.147E-02 0.133E+03 0.156E-06 -.509E+02 -.132E+03 -.213E-10 0.514E+02 -.111E+01 0.000E+00 -.492E+00 0.240E-02 0.233E-06 0.147E-02 -.326E+02 -.767E+02 -.639E+02 0.321E+02 0.761E+02 0.646E+02 0.414E+00 0.599E+00 -.588E+00 -.759E-02 0.119E-02 -.204E-03 0.326E+02 -.767E+02 0.639E+02 -.321E+02 0.761E+02 -.646E+02 -.414E+00 0.599E+00 0.588E+00 0.759E-02 0.119E-02 0.203E-03 0.326E+02 0.767E+02 0.639E+02 -.321E+02 -.761E+02 -.646E+02 -.414E+00 -.599E+00 0.588E+00 0.759E-02 -.119E-02 0.204E-03 -.326E+02 0.767E+02 -.639E+02 0.321E+02 -.761E+02 0.646E+02 0.414E+00 -.599E+00 -.588E+00 -.759E-02 -.119E-02 -.203E-03 -.767E-12 0.243E-13 -.197E-11 -.701E-12 0.102E-11 -.790E-12 0.404E-27 0.000E+00 0.000E+00 0.151E-11 -.656E-12 0.349E-12 0.166E-13 0.104E-12 0.594E-13 -.442E-13 -.266E-12 0.564E-12 0.555E-27 0.000E+00 0.000E+00 0.146E-11 0.186E-11 0.292E-11 -.528E-13 -.637E-13 -.229E-13 -.458E-11 0.845E-11 -.102E-11 0.404E-27 0.000E+00 0.000E+00 -.183E-11 0.796E-12 -.249E-11 -.377E-12 -.310E-12 0.188E-11 -.112E-11 -.844E-12 -.266E-11 -.707E-27 0.000E+00 -.808E-27 -.120E-11 0.722E-12 0.170E-11 -.152E+01 0.512E+01 0.759E+01 0.147E+01 -.503E+01 -.835E+01 0.562E-01 -.601E-01 0.735E+00 -.594E-03 0.221E-03 -.652E-03 0.152E+01 0.512E+01 -.759E+01 -.147E+01 -.503E+01 0.835E+01 -.562E-01 -.601E-01 -.735E+00 0.594E-03 0.221E-03 0.652E-03 0.152E+01 -.512E+01 -.759E+01 -.147E+01 0.503E+01 0.835E+01 -.562E-01 0.601E-01 -.735E+00 0.594E-03 -.221E-03 0.652E-03 -.152E+01 -.512E+01 0.759E+01 0.147E+01 0.503E+01 -.835E+01 0.562E-01 0.601E-01 0.735E+00 -.594E-03 -.221E-03 -.652E-03 -.643E+02 -.645E+01 -.116E+01 0.634E+02 0.494E+01 0.250E+01 0.880E+00 0.150E+01 -.135E+01 -.447E-02 0.139E-02 0.197E-02 0.643E+02 -.645E+01 0.116E+01 -.634E+02 0.494E+01 -.250E+01 -.880E+00 0.150E+01 0.135E+01 0.447E-02 0.139E-02 -.197E-02 0.643E+02 0.645E+01 0.116E+01 -.634E+02 -.494E+01 -.250E+01 -.880E+00 -.150E+01 0.135E+01 0.447E-02 -.139E-02 -.197E-02 -.643E+02 0.645E+01 -.116E+01 0.634E+02 -.494E+01 0.250E+01 0.880E+00 -.150E+01 -.135E+01 -.447E-02 -.139E-02 0.197E-02 0.391E+02 0.590E+01 0.710E+01 -.412E+02 -.578E+01 -.641E+01 0.215E+01 -.116E+00 -.693E+00 0.445E-02 0.188E-02 0.302E-02 -.391E+02 0.590E+01 -.710E+01 0.412E+02 -.578E+01 0.641E+01 -.215E+01 -.116E+00 0.693E+00 -.445E-02 0.188E-02 -.302E-02 -.391E+02 -.590E+01 -.710E+01 0.412E+02 0.578E+01 0.641E+01 -.215E+01 0.116E+00 0.693E+00 -.445E-02 -.188E-02 -.302E-02 0.391E+02 -.590E+01 0.710E+01 -.412E+02 0.578E+01 -.641E+01 0.215E+01 0.116E+00 -.693E+00 0.445E-02 -.188E-02 0.302E-02 0.282E+02 -.494E-05 -.575E+02 -.287E+02 0.374E-11 0.577E+02 0.487E+00 -.542E-19 -.248E+00 -.440E-02 -.758E-06 0.546E-02 -.282E+02 0.494E-05 0.575E+02 0.287E+02 -.693E-11 -.577E+02 -.487E+00 0.542E-19 0.248E+00 0.440E-02 0.758E-06 -.546E-02 0.149E+02 -.223E-05 0.831E+02 -.151E+02 -.169E-10 -.836E+02 0.125E+00 0.000E+00 0.619E+00 -.330E-02 -.218E-06 0.671E-02 -.149E+02 0.223E-05 -.831E+02 0.151E+02 0.139E-10 0.836E+02 -.125E+00 0.000E+00 -.619E+00 0.330E-02 0.218E-06 -.671E-02 0.226E+02 -.831E+02 0.314E+02 -.228E+02 0.833E+02 -.318E+02 0.273E+00 -.170E+00 0.388E+00 -.370E-02 0.292E-02 -.678E-02 -.226E+02 -.831E+02 -.314E+02 0.228E+02 0.833E+02 0.318E+02 -.273E+00 -.170E+00 -.388E+00 0.370E-02 0.292E-02 0.678E-02 -.226E+02 0.831E+02 -.314E+02 0.228E+02 -.833E+02 0.318E+02 -.273E+00 0.170E+00 -.388E+00 0.370E-02 -.292E-02 0.678E-02 0.226E+02 0.831E+02 0.314E+02 -.228E+02 -.833E+02 -.318E+02 0.273E+00 0.170E+00 0.388E+00 -.370E-02 -.292E-02 -.678E-02 0.311E+02 -.205E+03 0.101E+03 -.413E+02 0.240E+03 -.121E+03 0.103E+02 -.348E+02 0.197E+02 -.764E-02 0.504E-02 -.374E-02 -.311E+02 -.205E+03 -.101E+03 0.413E+02 0.240E+03 0.121E+03 -.103E+02 -.348E+02 -.197E+02 0.764E-02 0.504E-02 0.374E-02 -.311E+02 0.205E+03 -.101E+03 0.413E+02 -.240E+03 0.121E+03 -.103E+02 0.348E+02 -.197E+02 0.764E-02 -.504E-02 0.374E-02 0.311E+02 0.205E+03 0.101E+03 -.413E+02 -.240E+03 -.121E+03 0.103E+02 0.348E+02 0.197E+02 -.764E-02 -.504E-02 -.374E-02 -.346E+01 0.218E+03 0.126E+03 -.615E+01 -.252E+03 -.148E+03 0.965E+01 0.345E+02 0.224E+02 -.123E-01 -.423E-02 0.341E-03 0.346E+01 0.218E+03 -.126E+03 0.615E+01 -.252E+03 0.148E+03 -.965E+01 0.345E+02 -.224E+02 0.123E-01 -.424E-02 -.340E-03 0.346E+01 -.218E+03 -.126E+03 0.615E+01 0.252E+03 0.148E+03 -.965E+01 -.345E+02 -.224E+02 0.123E-01 0.423E-02 -.341E-03 -.346E+01 -.218E+03 0.126E+03 -.615E+01 0.252E+03 -.148E+03 0.965E+01 -.345E+02 0.224E+02 -.123E-01 0.424E-02 0.340E-03 0.275E+02 -.725E+01 -.250E+03 -.419E+02 0.731E+01 0.292E+03 0.145E+02 -.619E-01 -.421E+02 -.696E-02 0.417E-03 0.926E-02 -.275E+02 -.725E+01 0.250E+03 0.419E+02 0.731E+01 -.292E+03 -.145E+02 -.619E-01 0.421E+02 0.696E-02 0.417E-03 -.926E-02 -.275E+02 0.725E+01 0.250E+03 0.419E+02 -.731E+01 -.292E+03 -.145E+02 0.619E-01 0.421E+02 0.696E-02 -.417E-03 -.926E-02 0.275E+02 0.725E+01 -.250E+03 -.419E+02 -.731E+01 0.292E+03 0.145E+02 0.619E-01 -.421E+02 -.696E-02 -.417E-03 0.926E-02 -.190E+02 -.205E+03 0.112E+03 0.110E+02 0.239E+03 -.131E+03 0.802E+01 -.340E+02 0.182E+02 -.321E-02 -.387E-02 0.468E-02 0.190E+02 -.205E+03 -.112E+03 -.110E+02 0.239E+03 0.131E+03 -.802E+01 -.340E+02 -.182E+02 0.321E-02 -.387E-02 -.468E-02 0.190E+02 0.205E+03 -.112E+03 -.110E+02 -.239E+03 0.131E+03 -.802E+01 0.340E+02 -.182E+02 0.321E-02 0.387E-02 -.468E-02 -.190E+02 0.205E+03 0.112E+03 0.110E+02 -.239E+03 -.131E+03 0.802E+01 0.340E+02 0.182E+02 -.321E-02 0.387E-02 0.468E-02 0.245E+02 0.199E+03 0.108E+03 -.355E+02 -.233E+03 -.126E+03 0.111E+02 0.342E+02 0.183E+02 -.628E-02 0.848E-02 -.252E-02 -.245E+02 0.199E+03 -.108E+03 0.355E+02 -.233E+03 0.126E+03 -.111E+02 0.342E+02 -.183E+02 0.628E-02 0.848E-02 0.252E-02 -.245E+02 -.199E+03 -.108E+03 0.355E+02 0.233E+03 0.126E+03 -.111E+02 -.342E+02 -.183E+02 0.628E-02 -.848E-02 0.252E-02 0.245E+02 -.199E+03 0.108E+03 -.355E+02 0.233E+03 -.126E+03 0.111E+02 -.342E+02 0.183E+02 -.628E-02 -.848E-02 -.252E-02 0.390E+02 0.429E+01 -.212E+03 -.505E+02 -.245E+01 0.250E+03 0.115E+02 -.184E+01 -.378E+02 0.201E-02 0.519E-02 -.443E-02 -.390E+02 0.429E+01 0.212E+03 0.505E+02 -.245E+01 -.250E+03 -.115E+02 -.184E+01 0.378E+02 -.201E-02 0.519E-02 0.443E-02 -.390E+02 -.429E+01 0.212E+03 0.505E+02 0.245E+01 -.250E+03 -.115E+02 0.184E+01 0.378E+02 -.201E-02 -.519E-02 0.443E-02 0.390E+02 -.429E+01 -.212E+03 -.505E+02 0.245E+01 0.250E+03 0.115E+02 0.184E+01 -.378E+02 0.201E-02 -.519E-02 -.443E-02 -.252E+03 -.480E+02 -.866E+01 0.292E+03 0.540E+02 0.118E+02 -.408E+02 -.596E+01 -.312E+01 -.575E-02 -.265E-02 0.692E-02 0.252E+03 -.480E+02 0.866E+01 -.292E+03 0.540E+02 -.118E+02 0.408E+02 -.596E+01 0.312E+01 0.575E-02 -.266E-02 -.692E-02 0.252E+03 0.480E+02 0.866E+01 -.292E+03 -.540E+02 -.118E+02 0.408E+02 0.596E+01 0.312E+01 0.575E-02 0.265E-02 -.692E-02 -.252E+03 0.480E+02 -.866E+01 0.292E+03 -.540E+02 0.118E+02 -.408E+02 0.596E+01 -.312E+01 -.575E-02 0.266E-02 0.692E-02 -.265E+03 0.182E+02 0.204E+01 0.312E+03 -.187E+02 -.131E+01 -.467E+02 0.535E+00 -.760E+00 -.143E-01 0.900E-03 -.750E-02 0.265E+03 0.182E+02 -.204E+01 -.312E+03 -.187E+02 0.131E+01 0.467E+02 0.535E+00 0.760E+00 0.143E-01 0.899E-03 0.750E-02 0.265E+03 -.182E+02 -.204E+01 -.312E+03 0.187E+02 0.131E+01 0.467E+02 -.535E+00 0.760E+00 0.143E-01 -.900E-03 0.750E-02 -.265E+03 -.182E+02 0.204E+01 0.312E+03 0.187E+02 -.131E+01 -.467E+02 -.535E+00 -.760E+00 -.143E-01 -.899E-03 -.750E-02 0.180E+00 -.305E-05 -.114E+03 -.113E+02 -.725E-11 0.795E+02 0.111E+02 0.000E+00 0.347E+02 0.241E-01 -.174E-05 -.500E-02 -.180E+00 0.305E-05 0.114E+03 0.113E+02 0.508E-11 -.795E+02 -.111E+02 0.000E+00 -.347E+02 -.241E-01 0.174E-05 0.500E-02 0.350E+01 0.519E-05 -.118E+03 -.910E+01 0.211E-11 0.848E+02 0.560E+01 0.271E-19 0.327E+02 -.428E-02 0.349E-06 -.106E-02 -.350E+01 -.519E-05 0.118E+03 0.910E+01 0.227E-11 -.848E+02 -.560E+01 -.271E-19 -.327E+02 0.428E-02 -.349E-06 0.106E-02 0.200E+02 0.562E+02 0.307E+00 -.225E+02 -.242E+02 -.114E+02 0.248E+01 -.321E+02 0.112E+02 0.629E-02 -.575E-02 -.407E-02 -.200E+02 0.562E+02 -.307E+00 0.225E+02 -.242E+02 0.114E+02 -.248E+01 -.321E+02 -.112E+02 -.630E-02 -.575E-02 0.407E-02 -.200E+02 -.562E+02 -.307E+00 0.225E+02 0.242E+02 0.114E+02 -.248E+01 0.321E+02 -.112E+02 -.629E-02 0.575E-02 0.407E-02 0.200E+02 -.562E+02 0.307E+00 -.225E+02 0.242E+02 -.114E+02 0.248E+01 0.321E+02 0.112E+02 0.630E-02 0.575E-02 -.407E-02 0.168E+02 -.107E+03 0.156E+03 -.517E+02 0.100E+03 -.175E+03 0.349E+02 0.729E+01 0.187E+02 0.188E-02 0.130E-01 0.492E-02 -.168E+02 -.107E+03 -.156E+03 0.517E+02 0.100E+03 0.175E+03 -.349E+02 0.729E+01 -.187E+02 -.188E-02 0.130E-01 -.492E-02 -.168E+02 0.107E+03 -.156E+03 0.517E+02 -.100E+03 0.175E+03 -.349E+02 -.729E+01 -.187E+02 -.188E-02 -.130E-01 -.492E-02 0.168E+02 0.107E+03 0.156E+03 -.517E+02 -.100E+03 -.175E+03 0.349E+02 -.729E+01 0.187E+02 0.188E-02 -.130E-01 0.492E-02 0.216E+02 0.145E+03 0.218E+02 -.545E+02 -.136E+03 -.773E+01 0.329E+02 -.854E+01 -.141E+02 -.639E-02 -.749E-02 0.937E-02 -.216E+02 0.145E+03 -.218E+02 0.545E+02 -.136E+03 0.773E+01 -.329E+02 -.854E+01 0.141E+02 0.639E-02 -.749E-02 -.937E-02 -.216E+02 -.145E+03 -.218E+02 0.545E+02 0.136E+03 0.773E+01 -.329E+02 0.854E+01 0.141E+02 0.639E-02 0.749E-02 -.937E-02 0.216E+02 -.145E+03 0.218E+02 -.545E+02 0.136E+03 -.773E+01 0.329E+02 0.854E+01 -.141E+02 -.639E-02 0.749E-02 0.937E-02 -.193E+02 0.378E+02 -.278E+02 0.399E+02 -.157E+02 0.401E+02 -.206E+02 -.221E+02 -.123E+02 0.580E-03 0.345E-03 -.266E-02 0.193E+02 0.378E+02 0.278E+02 -.399E+02 -.157E+02 -.401E+02 0.206E+02 -.221E+02 0.123E+02 -.579E-03 0.345E-03 0.267E-02 0.193E+02 -.378E+02 0.278E+02 -.399E+02 0.157E+02 -.401E+02 0.206E+02 0.221E+02 0.123E+02 -.580E-03 -.345E-03 0.266E-02 -.193E+02 -.378E+02 -.278E+02 0.399E+02 0.157E+02 0.401E+02 -.206E+02 0.221E+02 -.123E+02 0.579E-03 -.345E-03 -.267E-02 0.291E+02 0.197E-04 -.510E+02 -.575E+02 -.278E-11 0.282E+02 0.284E+02 0.000E+00 0.228E+02 0.182E-02 -.431E-07 -.140E-01 -.291E+02 -.197E-04 0.510E+02 0.575E+02 0.432E-11 -.282E+02 -.284E+02 0.000E+00 -.228E+02 -.182E-02 0.431E-07 0.140E-01 -.697E+02 -.431E-05 -.430E+02 0.775E+02 -.798E-12 0.452E+02 -.779E+01 0.000E+00 -.213E+01 -.198E-03 -.437E-06 -.921E-03 0.697E+02 0.431E-05 0.430E+02 -.775E+02 0.439E-12 -.452E+02 0.779E+01 0.000E+00 0.213E+01 0.198E-03 0.437E-06 0.921E-03 0.393E+02 0.196E-06 -.856E+02 -.441E+02 -.194E-11 0.926E+02 0.480E+01 0.000E+00 -.698E+01 0.745E-03 -.157E-06 0.624E-03 -.393E+02 -.196E-06 0.856E+02 0.441E+02 0.146E-11 -.926E+02 -.480E+01 0.000E+00 0.698E+01 -.745E-03 0.157E-06 -.624E-03 -.545E+02 0.423E-05 -.383E+02 0.614E+02 0.334E-12 0.409E+02 -.691E+01 0.000E+00 -.255E+01 -.518E-03 0.136E-06 -.394E-03 0.545E+02 -.423E-05 0.383E+02 -.614E+02 0.313E-12 -.409E+02 0.691E+01 0.000E+00 0.255E+01 0.518E-03 -.136E-06 0.394E-03 0.464E+02 -.183E-06 -.920E+02 -.514E+02 0.284E-15 0.989E+02 0.498E+01 0.000E+00 -.681E+01 -.379E-03 -.692E-07 0.932E-04 -.464E+02 0.183E-06 0.920E+02 0.514E+02 0.526E-12 -.989E+02 -.498E+01 0.000E+00 0.681E+01 0.379E-03 0.692E-07 -.932E-04 -.356E+02 0.280E+02 -.485E+02 0.399E+02 -.300E+02 0.536E+02 -.433E+01 0.195E+01 -.510E+01 0.134E-03 -.411E-03 -.121E-03 0.356E+02 0.280E+02 0.485E+02 -.399E+02 -.300E+02 -.536E+02 0.433E+01 0.195E+01 0.510E+01 -.134E-03 -.411E-03 0.121E-03 0.356E+02 -.280E+02 0.485E+02 -.399E+02 0.300E+02 -.536E+02 0.433E+01 -.195E+01 0.510E+01 -.134E-03 0.411E-03 0.121E-03 -.356E+02 -.280E+02 -.485E+02 0.399E+02 0.300E+02 0.536E+02 -.433E+01 -.195E+01 -.510E+01 0.134E-03 0.411E-03 -.121E-03 0.431E+02 0.661E+02 0.174E+02 -.478E+02 -.722E+02 -.189E+02 0.463E+01 0.607E+01 0.159E+01 -.113E-03 -.763E-03 -.173E-04 -.431E+02 0.661E+02 -.174E+02 0.478E+02 -.722E+02 0.189E+02 -.463E+01 0.607E+01 -.159E+01 0.113E-03 -.764E-03 0.172E-04 -.431E+02 -.661E+02 -.174E+02 0.478E+02 0.722E+02 0.189E+02 -.463E+01 -.607E+01 -.159E+01 0.113E-03 0.763E-03 0.173E-04 0.431E+02 -.661E+02 0.174E+02 -.478E+02 0.722E+02 -.189E+02 0.463E+01 -.607E+01 0.159E+01 -.113E-03 0.764E-03 -.172E-04 -.630E+02 -.190E+02 0.457E+02 0.700E+02 0.187E+02 -.492E+02 -.701E+01 0.318E+00 0.349E+01 -.822E-04 0.967E-03 -.293E-04 0.630E+02 -.190E+02 -.457E+02 -.700E+02 0.187E+02 0.492E+02 0.701E+01 0.318E+00 -.349E+01 0.820E-04 0.968E-03 0.291E-04 0.630E+02 0.190E+02 -.457E+02 -.700E+02 -.187E+02 0.492E+02 0.701E+01 -.318E+00 -.349E+01 0.822E-04 -.967E-03 0.293E-04 -.630E+02 0.190E+02 0.457E+02 0.700E+02 -.187E+02 -.492E+02 -.701E+01 -.318E+00 0.349E+01 -.820E-04 -.968E-03 -.291E-04 -.183E+02 -.465E+02 -.232E+02 0.195E+02 0.501E+02 0.301E+02 -.117E+01 -.365E+01 -.689E+01 -.537E-03 0.456E-03 -.709E-03 0.183E+02 -.465E+02 0.232E+02 -.195E+02 0.501E+02 -.301E+02 0.117E+01 -.365E+01 0.689E+01 0.537E-03 0.456E-03 0.709E-03 0.183E+02 0.465E+02 0.232E+02 -.195E+02 -.501E+02 -.301E+02 0.117E+01 0.365E+01 0.689E+01 0.537E-03 -.456E-03 0.709E-03 -.183E+02 0.465E+02 -.232E+02 0.195E+02 -.501E+02 0.301E+02 -.117E+01 0.365E+01 -.689E+01 -.537E-03 -.456E-03 -.709E-03 -.330E+02 0.153E+02 0.586E+02 0.361E+02 -.126E+02 -.656E+02 -.309E+01 -.268E+01 0.696E+01 -.463E-03 -.540E-04 -.847E-05 0.330E+02 0.153E+02 -.586E+02 -.361E+02 -.126E+02 0.656E+02 0.309E+01 -.268E+01 -.696E+01 0.463E-03 -.543E-04 0.867E-05 0.330E+02 -.153E+02 -.586E+02 -.361E+02 0.126E+02 0.656E+02 0.309E+01 0.268E+01 -.696E+01 0.463E-03 0.540E-04 0.847E-05 -.330E+02 -.153E+02 0.586E+02 0.361E+02 0.126E+02 -.656E+02 -.309E+01 0.268E+01 0.696E+01 -.463E-03 0.543E-04 -.867E-05 -.425E+02 0.680E+02 -.119E+02 0.471E+02 -.740E+02 0.146E+02 -.461E+01 0.597E+01 -.279E+01 -.720E-03 -.282E-04 0.414E-03 0.425E+02 0.680E+02 0.119E+02 -.471E+02 -.740E+02 -.146E+02 0.461E+01 0.597E+01 0.279E+01 0.720E-03 -.282E-04 -.414E-03 0.425E+02 -.680E+02 0.119E+02 -.471E+02 0.740E+02 -.146E+02 0.461E+01 -.597E+01 0.279E+01 0.720E-03 0.282E-04 -.414E-03 -.425E+02 -.680E+02 -.119E+02 0.471E+02 0.740E+02 0.146E+02 -.461E+01 -.597E+01 -.279E+01 -.720E-03 0.282E-04 0.414E-03 -.143E+01 0.807E+02 -.489E+01 0.200E+01 -.884E+02 0.455E+01 -.598E+00 0.765E+01 0.326E+00 -.187E-03 -.385E-04 0.221E-04 0.143E+01 0.807E+02 0.489E+01 -.200E+01 -.884E+02 -.455E+01 0.598E+00 0.765E+01 -.326E+00 0.187E-03 -.385E-04 -.220E-04 0.143E+01 -.807E+02 0.489E+01 -.200E+01 0.884E+02 -.455E+01 0.598E+00 -.765E+01 -.326E+00 0.187E-03 0.385E-04 -.221E-04 -.143E+01 -.807E+02 -.489E+01 0.200E+01 0.884E+02 0.455E+01 -.598E+00 -.765E+01 0.326E+00 -.187E-03 0.385E-04 0.220E-04 0.429E+02 -.992E+01 0.221E+02 -.494E+02 0.116E+02 -.261E+02 0.647E+01 -.169E+01 0.397E+01 -.384E-03 0.467E-04 -.285E-03 -.429E+02 -.992E+01 -.221E+02 0.494E+02 0.116E+02 0.261E+02 -.647E+01 -.169E+01 -.397E+01 0.384E-03 0.468E-04 0.285E-03 -.429E+02 0.992E+01 -.221E+02 0.494E+02 -.116E+02 0.261E+02 -.647E+01 0.169E+01 -.397E+01 0.384E-03 -.467E-04 0.285E-03 0.429E+02 0.992E+01 0.221E+02 -.494E+02 -.116E+02 -.261E+02 0.647E+01 0.169E+01 0.397E+01 -.384E-03 -.468E-04 -.285E-03 -.595E+02 0.565E-05 0.175E+02 0.665E+02 -.979E-12 -.201E+02 -.698E+01 0.000E+00 0.259E+01 -.102E-02 0.152E-06 -.605E-03 0.595E+02 -.565E-05 -.175E+02 -.665E+02 0.963E-12 0.201E+02 0.698E+01 0.000E+00 -.259E+01 0.102E-02 -.152E-06 0.605E-03 0.133E+02 0.149E-05 -.799E+02 -.137E+02 -.563E-12 0.880E+02 0.435E+00 -.212E-21 -.811E+01 -.246E-03 -.187E-07 0.421E-03 -.133E+02 -.149E-05 0.799E+02 0.137E+02 0.744E-12 -.880E+02 -.435E+00 0.212E-21 0.811E+01 0.246E-03 0.187E-07 -.421E-03 ----------------------------------------------------------------------------------------------- 0.144E-10 -.102E-09 -.495E-09 0.906E-13 0.546E-13 0.426E-13 0.000E+00 -.140E-13 0.213E-13 -.230E-11 0.366E-10 0.101E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34893 0.00000 3.86104 -0.002765 -0.000000 0.011712 5.47602 0.00000 5.52233 0.002765 -0.000000 -0.011712 2.97354 0.00000 8.95762 0.004388 -0.000000 0.006482 15.85141 0.00000 0.42575 -0.004388 -0.000000 -0.006482 22.79808 4.93256 7.87052 -0.001463 0.005340 0.001945 15.69735 4.93256 1.43713 0.001463 0.005340 -0.001945 5.86211 3.09322 1.47499 0.001463 -0.005340 -0.001945 12.96284 3.09322 7.90838 -0.001463 -0.005340 0.001945 9.41248 0.00000 4.69169 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.49486 4.01289 4.71062 -0.000000 -0.000000 0.000000 14.33009 4.01289 4.67275 -0.000000 -0.000000 0.000000 19.46154 3.99442 2.21522 0.000349 0.007169 0.001392 19.03389 3.99442 7.09243 -0.000349 0.007169 -0.001392 9.19865 4.03136 7.13029 -0.000349 -0.007169 -0.001392 9.62630 4.03136 2.25308 0.000349 -0.007169 0.001392 21.12132 5.31820 4.81601 -0.008620 -0.023944 0.003628 17.37411 5.31820 4.49163 0.008620 -0.023944 -0.003628 7.53887 2.70758 4.52949 0.008620 0.023944 -0.003628 11.28608 2.70758 4.85388 -0.008620 0.023944 0.003628 16.89257 2.73411 9.23236 0.022128 0.003119 -0.000155 21.60286 2.73411 0.07529 -0.022128 0.003119 0.000155 11.76762 5.29167 0.11315 -0.022128 -0.003119 0.000155 7.05733 5.29167 9.27022 0.022128 -0.003119 -0.000155 3.74797 0.00000 2.73022 0.004176 -0.000000 -0.009709 15.07699 0.00000 6.65315 -0.004176 -0.000000 0.009709 2.14005 0.00000 5.96899 0.004221 -0.000000 -0.014649 16.68491 0.00000 3.41438 -0.004221 -0.000000 0.014649 23.16096 6.25502 1.15480 0.000736 -0.008203 0.010595 15.33446 6.25502 8.15285 -0.000736 -0.008203 -0.010595 5.49922 1.77076 8.19071 -0.000736 0.008203 -0.010595 13.32573 1.77076 1.19266 0.000736 0.008203 0.010595 20.27915 3.84528 8.66609 0.007578 -0.016986 0.005592 18.21628 3.84528 0.64155 -0.007578 -0.016986 -0.005592 8.38104 4.18050 0.67942 -0.007578 0.016986 -0.005592 10.44391 4.18050 8.70395 0.007578 0.016986 0.005592 20.67580 4.18284 3.96508 0.004516 -0.003866 -0.014157 17.81963 4.18284 5.34257 -0.004516 -0.003866 0.014157 7.98439 3.84294 5.38043 -0.004516 0.003866 0.014157 10.84056 3.84294 4.00294 0.004516 0.003866 -0.014157 20.55642 5.18108 6.16948 0.004118 0.010680 0.010106 17.93900 5.18108 3.13816 -0.004118 0.010680 -0.010106 8.10377 2.84470 3.17603 -0.004118 -0.010680 -0.010106 10.72119 2.84470 6.20734 0.004118 -0.010680 0.010106 20.68830 6.61104 4.18644 0.004445 -0.003045 -0.004283 17.80713 6.61104 5.12121 -0.004445 -0.003045 0.004283 7.97189 1.41474 5.15907 -0.004445 0.003045 0.004283 10.85306 1.41474 4.22430 0.004445 0.003045 -0.004283 20.25322 1.43472 9.00242 0.011309 0.008434 0.000520 18.24221 1.43472 0.30523 -0.011309 0.008434 -0.000520 8.40697 6.59106 0.34309 -0.011309 -0.008434 -0.000520 10.41798 6.59106 9.04028 0.011309 -0.008434 0.000520 21.08032 2.96249 1.46353 0.004134 -0.003369 -0.002098 17.41511 2.96249 7.84411 -0.004134 -0.003369 0.002098 7.57987 5.06329 7.88197 -0.004134 0.003369 0.002098 11.24508 5.06329 1.50140 0.004134 0.003369 -0.002098 22.60761 5.36637 4.89563 0.010890 0.012133 -0.002510 15.88782 5.36637 4.41202 -0.010890 0.012133 0.002510 6.05258 2.65941 4.44988 -0.010890 -0.012133 0.002510 12.77237 2.65941 4.93349 0.010890 -0.012133 -0.002510 3.40502 2.71064 0.16853 0.003729 -0.017454 -0.007104 15.41993 2.71064 9.21484 -0.003729 -0.017454 0.007104 25.25517 5.31514 9.17698 -0.003729 0.017454 0.007104 13.24026 5.31514 0.13067 0.003729 0.017454 -0.007104 0.56941 0.00000 2.00697 -0.007223 -0.000000 -0.000419 18.25554 0.00000 7.37640 0.007223 -0.000000 0.000419 9.97134 0.00000 6.64748 -0.000546 -0.000000 -0.000839 8.85362 0.00000 2.73589 0.000546 -0.000000 0.000839 3.63550 2.74521 6.11512 -0.010827 -0.018997 0.013163 15.18945 2.74521 3.26825 0.010827 -0.018997 -0.013163 25.02469 5.28057 3.23039 0.010827 0.018997 -0.013163 13.47074 5.28057 6.07726 -0.010827 0.018997 0.013163 20.18032 5.82291 1.56562 -0.007097 -0.002217 -0.010597 18.31510 5.82291 7.74203 0.007097 -0.002217 0.010597 8.47987 2.20287 7.77989 0.007097 0.002217 0.010597 10.34509 2.20287 1.60348 -0.007097 0.002217 -0.010597 19.81930 2.39869 6.02999 -0.000700 -0.001269 -0.014725 18.67613 2.39869 3.27766 0.000700 -0.001269 0.014725 8.84089 5.62709 3.31552 0.000700 0.001269 0.014725 9.98406 5.62709 6.06785 -0.000700 0.001269 -0.014725 3.57599 3.00614 3.20413 0.004314 0.008238 0.004147 15.24897 3.00614 6.17924 -0.004314 0.008238 -0.004147 25.08420 5.01964 6.14138 -0.004314 -0.008238 -0.004147 13.41122 5.01964 3.16626 0.004314 -0.008238 0.004147 12.30797 0.00000 7.82311 -0.000942 -0.000000 0.005428 6.51699 0.00000 1.56026 0.000942 -0.000000 -0.005428 1.51086 0.00000 2.28530 0.001753 -0.000000 0.006875 17.31409 0.00000 7.09807 -0.001753 -0.000000 -0.006875 0.03245 0.00000 2.81535 -0.007069 -0.000000 0.008258 18.79250 0.00000 6.56802 0.007069 -0.000000 -0.008258 10.90312 0.00000 7.00836 -0.015626 -0.000000 -0.006339 7.92183 0.00000 2.37501 0.015626 -0.000000 0.006339 9.40228 0.00000 7.43520 -0.004606 -0.000000 0.004367 9.42268 0.00000 1.94817 0.004606 -0.000000 -0.004367 4.25547 2.44075 6.84982 -0.006532 0.008731 -0.009399 14.56948 2.44075 2.53355 0.006532 0.008731 0.009399 24.40472 5.58503 2.49569 0.006532 -0.008731 0.009399 14.09071 5.58503 6.81196 -0.006532 -0.008731 -0.009399 3.06073 1.96489 5.92297 0.012031 0.024064 0.000287 15.76422 1.96489 3.46040 -0.012031 0.024064 -0.000287 25.59946 6.06089 3.42254 -0.012031 -0.024064 -0.000287 12.89597 6.06089 5.88511 0.012031 -0.024064 0.000287 21.07542 5.78663 1.14694 0.002815 0.002044 -0.014634 17.42000 5.78663 8.16070 -0.002815 0.002044 0.014634 7.58477 2.23915 8.19856 -0.002815 -0.002044 0.014634 11.24019 2.23915 1.18481 0.002815 -0.002044 -0.014634 20.34925 6.27677 2.42624 0.005878 0.001725 -0.002064 18.14618 6.27677 6.88140 -0.005878 0.001725 0.002064 8.31094 1.74901 6.91926 -0.005878 -0.001725 0.002064 10.51401 1.74901 2.46411 0.005878 -0.001725 -0.002064 20.21541 2.71470 5.18612 -0.005715 -0.006622 0.008202 18.28002 2.71470 4.12153 0.005715 -0.006622 -0.008202 8.44478 5.31108 4.15939 0.005715 0.006622 -0.008202 10.38017 5.31108 5.22398 -0.005715 0.006622 0.008202 20.39872 1.67484 6.35541 -0.002986 0.011481 0.012727 18.09671 1.67484 2.95223 0.002986 0.011481 -0.012727 8.26147 6.35094 2.99009 0.002986 -0.011481 -0.012727 10.56348 6.35094 6.39328 -0.002986 -0.011481 0.012727 3.64520 2.01982 3.15632 -0.000292 -0.014415 -0.006024 15.17975 2.01982 6.22705 0.000292 -0.014415 0.006024 25.01498 6.00596 6.18919 0.000292 0.014415 0.006024 13.48044 6.00596 3.11846 -0.000292 0.014415 -0.006024 22.41931 3.20913 2.62055 -0.008272 -0.001889 -0.000963 16.07612 3.20913 6.68710 0.008272 -0.001889 0.000963 6.24088 4.81666 6.72496 0.008272 0.001889 0.000963 12.58407 4.81666 2.65841 -0.008272 0.001889 -0.000963 13.25081 0.00000 7.50814 -0.006845 -0.000000 0.002983 5.57414 0.00000 1.87523 0.006845 -0.000000 -0.002983 12.28646 0.00000 8.80435 0.005154 -0.000000 0.011694 6.53849 0.00000 0.57902 -0.005154 -0.000000 -0.011694 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3132345596 eV energy without entropy= -689.3132345596 energy(sigma->0) = -689.31323456 d Force = 0.3404441E-03[ 0.301E-03, 0.379E-03] d Energy = 0.3614184E-03-0.210E-04 d Force = 0.7731135E+00[ 0.773E+00, 0.773E+00] d Ewald = 0.1047499E+01-0.274E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000361 1 .order -0.000339 -0.000378 -0.000300 (g-gl).g = 0.249E-02 g.g = 0.219E-02 gl.gl = 0.166E-02 g(Force) = 0.215E-02 g(Stress)= 0.327E-04 ortho =-0.726E-04 gamma = 1.50285 trial = 0.18225 opt step = 0.72900 (harmonic = 0.87755) maximal distance =0.00630066 next E = -689.313784 (d E = -0.00091) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2665950E-02 (-0.6880343E-01) number of electron 560.0000014 magnetization augmentation part 35.1249553 magnetization free energy = -0.676720992288E+03 energy without entropy= -0.676720992288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1203387E-02 (-0.1433948E-02) number of electron 560.0000014 magnetization augmentation part 35.1287527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0067 1.0067 free energy = -0.676722195674E+03 energy without entropy= -0.676722195674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.9132753E-04 (-0.2886844E-04) number of electron 560.0000014 magnetization augmentation part 35.1298629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5355 1.0377 2.0334 free energy = -0.676722104347E+03 energy without entropy= -0.676722104347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6093644E-05 (-0.2158993E-04) number of electron 560.0000014 magnetization augmentation part 35.1293344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 2.2700 0.9908 0.9908 free energy = -0.676722098253E+03 energy without entropy= -0.676722098253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1884262E-05 (-0.3713013E-05) number of electron 560.0000014 magnetization augmentation part 35.1293344 magnetization free energy = -0.676722100137E+03 energy without entropy= -0.676722100137E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3759 2 -35.3759 3 -34.8627 4 -34.8627 5 -34.8101 6 -34.8101 7 -34.8101 8 -34.8101 9 -38.9900 10 -38.7692 11 -38.8950 12 -38.8950 13 -38.8552 14 -38.8552 15 -38.8552 16 -38.8552 17 -95.1100 18 -95.1100 19 -95.1100 20 -95.1100 21 -94.6096 22 -94.6096 23 -94.6096 24 -94.6096 25 -93.7803 26 -93.7803 27 -93.5358 28 -93.5358 29 -93.1179 30 -93.1179 31 -93.1179 32 -93.1179 33 -74.2212 34 -74.2212 35 -74.2212 36 -74.2212 37 -74.6690 38 -74.6690 39 -74.6690 40 -74.6690 41 -74.5569 42 -74.5569 43 -74.5569 44 -74.5569 45 -74.8043 46 -74.8043 47 -74.8043 48 -74.8043 49 -74.2354 50 -74.2355 51 -74.2354 52 -74.2355 53 -74.3057 54 -74.3057 55 -74.3057 56 -74.3057 57 -74.6859 58 -74.6859 59 -74.6859 60 -74.6859 61 -73.9516 62 -73.9516 63 -73.9516 64 -73.9516 65 -75.0059 66 -75.0059 67 -74.7758 68 -74.7758 69 -75.0722 70 -75.0722 71 -75.0722 72 -75.0722 73 -74.6748 74 -74.6748 75 -74.6748 76 -74.6748 77 -75.1076 78 -75.1076 79 -75.1076 80 -75.1076 81 -74.9321 82 -74.9321 83 -74.9321 84 -74.9321 85 -75.0320 86 -75.0320 87 -38.5300 88 -38.5300 89 -38.9635 90 -38.9635 91 -37.9306 92 -37.9306 93 -38.8330 94 -38.8330 95 -38.1368 96 -38.1367 97 -38.1368 98 -38.1367 99 -38.6576 100 -38.6577 101 -38.6576 102 -38.6577 103 -38.0595 104 -38.0596 105 -38.0595 106 -38.0596 107 -38.3190 108 -38.3191 109 -38.3190 110 -38.3191 111 -38.6649 112 -38.6649 113 -38.6649 114 -38.6649 115 -38.6629 116 -38.6629 117 -38.6629 118 -38.6629 119 -38.4304 120 -38.4304 121 -38.4304 122 -38.4304 123 -38.1679 124 -38.1679 125 -38.1679 126 -38.1679 127 -38.5014 128 -38.5014 129 -38.6925 130 -38.6925 E-fermi : -0.0550 XC(G=0): -8.6445 alpha+bet : -7.8929 Fermi energy: -0.0549838672 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0978 2.00000 2 -28.0978 2.00000 3 -27.6086 2.00000 4 -27.6085 2.00000 5 -27.5494 2.00000 6 -27.5493 2.00000 7 -27.5426 2.00000 8 -27.5426 2.00000 9 -23.5746 2.00000 10 -23.5646 2.00000 11 -23.4997 2.00000 12 -23.4961 2.00000 13 -23.0389 2.00000 14 -23.0338 2.00000 15 -22.9816 2.00000 16 -22.9770 2.00000 17 -19.9269 2.00000 18 -19.9055 2.00000 19 -19.8404 2.00000 20 -19.8279 2.00000 21 -19.7949 2.00000 22 -19.7942 2.00000 23 -19.7685 2.00000 24 -19.7242 2.00000 25 -19.6814 2.00000 26 -19.6767 2.00000 27 -19.6733 2.00000 28 -19.6292 2.00000 29 -19.6261 2.00000 30 -19.6189 2.00000 31 -19.5757 2.00000 32 -19.5749 2.00000 33 -19.5595 2.00000 34 -19.5524 2.00000 35 -19.5392 2.00000 36 -19.5047 2.00000 37 -19.3695 2.00000 38 -19.3505 2.00000 39 -19.3161 2.00000 40 -19.3116 2.00000 41 -19.2997 2.00000 42 -19.2956 2.00000 43 -19.2529 2.00000 44 -19.2452 2.00000 45 -19.2371 2.00000 46 -19.2342 2.00000 47 -19.2011 2.00000 48 -19.1884 2.00000 49 -19.1544 2.00000 50 -19.1408 2.00000 51 -18.9032 2.00000 52 -18.8595 2.00000 53 -18.8373 2.00000 54 -18.8207 2.00000 55 -18.8156 2.00000 56 -18.7976 2.00000 57 -18.7737 2.00000 58 -18.7733 2.00000 59 -18.7298 2.00000 60 -18.7189 2.00000 61 -18.6771 2.00000 62 -18.6638 2.00000 63 -13.4502 2.00000 64 -13.4492 2.00000 65 -13.1451 2.00000 66 -13.1424 2.00000 67 -12.8934 2.00000 68 -12.8901 2.00000 69 -12.7510 2.00000 70 -12.7485 2.00000 71 -11.6201 2.00000 72 -11.6197 2.00000 73 -11.5974 2.00000 74 -11.5950 2.00000 75 -11.5596 2.00000 76 -11.5594 2.00000 77 -11.1673 2.00000 78 -11.1600 2.00000 79 -11.1435 2.00000 80 -11.1377 2.00000 81 -11.1239 2.00000 82 -11.1226 2.00000 83 -11.1148 2.00000 84 -11.1049 2.00000 85 -11.0933 2.00000 86 -11.0887 2.00000 87 -11.0715 2.00000 88 -11.0681 2.00000 89 -11.0452 2.00000 90 -11.0421 2.00000 91 -11.0418 2.00000 92 -11.0398 2.00000 93 -11.0304 2.00000 94 -11.0288 2.00000 95 -9.5869 2.00000 96 -9.4011 2.00000 97 -9.3492 2.00000 98 -9.1742 2.00000 99 -8.9787 2.00000 100 -8.7436 2.00000 101 -8.7383 2.00000 102 -8.6175 2.00000 103 -8.0717 2.00000 104 -7.9902 2.00000 105 -7.7812 2.00000 106 -7.7572 2.00000 107 -7.7441 2.00000 108 -7.7395 2.00000 109 -7.6810 2.00000 110 -7.6690 2.00000 111 -7.5643 2.00000 112 -7.5591 2.00000 113 -7.5164 2.00000 114 -7.5016 2.00000 115 -7.4806 2.00000 116 -7.4669 2.00000 117 -7.4326 2.00000 118 -7.4228 2.00000 119 -7.3900 2.00000 120 -7.2812 2.00000 121 -7.2746 2.00000 122 -7.2382 2.00000 123 -7.1640 2.00000 124 -7.1282 2.00000 125 -7.0660 2.00000 126 -7.0130 2.00000 127 -6.9883 2.00000 128 -6.8359 2.00000 129 -6.8346 2.00000 130 -6.7349 2.00000 131 -6.6912 2.00000 132 -6.6733 2.00000 133 -6.6647 2.00000 134 -6.6117 2.00000 135 -6.5703 2.00000 136 -6.5579 2.00000 137 -6.4135 2.00000 138 -6.3515 2.00000 139 -6.2677 2.00000 140 -6.2572 2.00000 141 -6.2356 2.00000 142 -6.1124 2.00000 143 -6.1117 2.00000 144 -6.1055 2.00000 145 -5.8964 2.00000 146 -5.8869 2.00000 147 -5.7101 2.00000 148 -5.6732 2.00000 149 -5.4334 2.00000 150 -5.3870 2.00000 151 -5.2200 2.00000 152 -5.1842 2.00000 153 -5.0172 2.00000 154 -4.9452 2.00000 155 -4.9391 2.00000 156 -4.8080 2.00000 157 -4.8065 2.00000 158 -4.7631 2.00000 159 -4.6588 2.00000 160 -4.6454 2.00000 161 -4.6208 2.00000 162 -4.5584 2.00000 163 -4.5110 2.00000 164 -4.4782 2.00000 165 -4.3522 2.00000 166 -4.3404 2.00000 167 -4.1505 2.00000 168 -4.1314 2.00000 169 -3.8967 2.00000 170 -3.8008 2.00000 171 -3.7921 2.00000 172 -3.7796 2.00000 173 -3.6969 2.00000 174 -3.6734 2.00000 175 -3.6039 2.00000 176 -3.5459 2.00000 177 -3.4925 2.00000 178 -3.4585 2.00000 179 -3.4565 2.00000 180 -3.3907 2.00000 181 -3.3316 2.00000 182 -3.2819 2.00000 183 -3.2672 2.00000 184 -3.2409 2.00000 185 -3.2282 2.00000 186 -3.2195 2.00000 187 -3.1816 2.00000 188 -3.1669 2.00000 189 -3.0941 2.00000 190 -3.0925 2.00000 191 -3.0924 2.00000 192 -3.0159 2.00000 193 -2.9494 2.00000 194 -2.9456 2.00000 195 -2.8774 2.00000 196 -2.8501 2.00000 197 -2.8349 2.00000 198 -2.8119 2.00000 199 -2.7736 2.00000 200 -2.7415 2.00000 201 -2.7309 2.00000 202 -2.7097 2.00000 203 -2.5568 2.00000 204 -2.5110 2.00000 205 -2.5104 2.00000 206 -2.4803 2.00000 207 -2.4762 2.00000 208 -2.4641 2.00000 209 -2.3745 2.00000 210 -2.3405 2.00000 211 -2.3323 2.00000 212 -2.3253 2.00000 213 -2.2776 2.00000 214 -2.2481 2.00000 215 -2.2395 2.00000 216 -2.2023 2.00000 217 -2.1500 2.00000 218 -2.1090 2.00000 219 -1.9938 2.00000 220 -1.9656 2.00000 221 -1.9413 2.00000 222 -1.8947 2.00000 223 -1.8162 2.00000 224 -1.8131 2.00000 225 -1.7889 2.00000 226 -1.7849 2.00000 227 -1.7521 2.00000 228 -1.6544 2.00000 229 -1.6457 2.00000 230 -1.6380 2.00000 231 -1.5754 2.00000 232 -1.5731 2.00000 233 -1.5436 2.00000 234 -1.5284 2.00000 235 -1.4304 2.00000 236 -1.4251 2.00000 237 -1.4005 2.00000 238 -1.3923 2.00000 239 -1.3660 2.00000 240 -1.3385 2.00000 241 -1.3274 2.00000 242 -1.3067 2.00000 243 -1.2995 2.00000 244 -1.2868 2.00000 245 -1.2400 2.00000 246 -1.2292 2.00000 247 -1.2174 2.00000 248 -1.1892 2.00000 249 -1.1678 2.00000 250 -1.1430 2.00000 251 -1.0965 2.00000 252 -1.0715 2.00000 253 -1.0699 2.00000 254 -1.0658 2.00000 255 -1.0290 2.00000 256 -0.9849 2.00000 257 -0.9720 2.00000 258 -0.9369 2.00000 259 -0.9287 2.00000 260 -0.9154 2.00000 261 -0.8890 2.00000 262 -0.8853 2.00000 263 -0.8817 2.00000 264 -0.8730 2.00000 265 -0.8422 2.00000 266 -0.8319 2.00000 267 -0.7698 2.00000 268 -0.7309 2.00000 269 -0.7050 2.00000 270 -0.6554 2.00000 271 -0.6430 2.00000 272 -0.6343 2.00000 273 -0.6192 2.00000 274 -0.6100 2.00000 275 -0.5707 2.00000 276 -0.5477 2.00000 277 -0.4655 2.00000 278 -0.4641 2.00000 279 -0.3613 2.00000 280 -0.3264 2.00000 281 4.6490 0.00000 282 5.7694 0.00000 283 5.9321 0.00000 284 6.3752 0.00000 285 6.4046 0.00000 286 6.5385 0.00000 287 6.5397 0.00000 288 6.6695 0.00000 289 6.8374 0.00000 290 6.8819 0.00000 291 7.0864 0.00000 292 7.1379 0.00000 293 7.1797 0.00000 294 7.2364 0.00000 295 7.2764 0.00000 296 7.3225 0.00000 297 7.3628 0.00000 298 7.3969 0.00000 299 7.6466 0.00000 300 7.6987 0.00000 301 7.7270 0.00000 302 7.7353 0.00000 303 7.7390 0.00000 304 7.7658 0.00000 305 7.7900 0.00000 306 7.8568 0.00000 307 7.8864 0.00000 308 7.9090 0.00000 309 7.9175 0.00000 310 7.9469 0.00000 311 7.9657 0.00000 312 7.9770 0.00000 313 8.0046 0.00000 314 8.0529 0.00000 315 8.1044 0.00000 316 8.1195 0.00000 317 8.1208 0.00000 318 8.1759 0.00000 319 8.1883 0.00000 320 8.2032 0.00000 321 8.2518 0.00000 322 8.2874 0.00000 323 8.3131 0.00000 324 8.4246 0.00000 325 8.4328 0.00000 326 8.4358 0.00000 327 8.4399 0.00000 328 8.4400 0.00000 329 8.5340 0.00000 330 8.5539 0.00000 331 8.6348 0.00000 332 8.6352 0.00000 333 8.6375 0.00000 334 8.6943 0.00000 335 8.7156 0.00000 336 8.7775 0.00000 337 8.8179 0.00000 338 8.8407 0.00000 339 8.9088 0.00000 340 8.9234 0.00000 341 8.9345 0.00000 342 8.9682 0.00000 343 9.0114 0.00000 344 9.0280 0.00000 345 9.0396 0.00000 346 9.1199 0.00000 347 9.1310 0.00000 348 9.1402 0.00000 349 9.1688 0.00000 350 9.1844 0.00000 351 9.2102 0.00000 352 9.2374 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0978 2.00000 2 -28.0978 2.00000 3 -27.6086 2.00000 4 -27.6086 2.00000 5 -27.5494 2.00000 6 -27.5494 2.00000 7 -27.5426 2.00000 8 -27.5426 2.00000 9 -23.5738 2.00000 10 -23.5654 2.00000 11 -23.5005 2.00000 12 -23.4952 2.00000 13 -23.0395 2.00000 14 -23.0333 2.00000 15 -22.9809 2.00000 16 -22.9777 2.00000 17 -19.9224 2.00000 18 -19.9108 2.00000 19 -19.8377 2.00000 20 -19.8268 2.00000 21 -19.7965 2.00000 22 -19.7952 2.00000 23 -19.7667 2.00000 24 -19.7314 2.00000 25 -19.6789 2.00000 26 -19.6779 2.00000 27 -19.6668 2.00000 28 -19.6275 2.00000 29 -19.6243 2.00000 30 -19.6240 2.00000 31 -19.5825 2.00000 32 -19.5742 2.00000 33 -19.5551 2.00000 34 -19.5524 2.00000 35 -19.5398 2.00000 36 -19.5039 2.00000 37 -19.3687 2.00000 38 -19.3511 2.00000 39 -19.3185 2.00000 40 -19.3069 2.00000 41 -19.2993 2.00000 42 -19.2981 2.00000 43 -19.2487 2.00000 44 -19.2462 2.00000 45 -19.2436 2.00000 46 -19.2339 2.00000 47 -19.1937 2.00000 48 -19.1922 2.00000 49 -19.1509 2.00000 50 -19.1450 2.00000 51 -18.9032 2.00000 52 -18.8599 2.00000 53 -18.8373 2.00000 54 -18.8212 2.00000 55 -18.8156 2.00000 56 -18.7969 2.00000 57 -18.7740 2.00000 58 -18.7724 2.00000 59 -18.7297 2.00000 60 -18.7191 2.00000 61 -18.6776 2.00000 62 -18.6636 2.00000 63 -13.4501 2.00000 64 -13.4494 2.00000 65 -13.1452 2.00000 66 -13.1421 2.00000 67 -12.8921 2.00000 68 -12.8915 2.00000 69 -12.7499 2.00000 70 -12.7494 2.00000 71 -11.6203 2.00000 72 -11.6198 2.00000 73 -11.5966 2.00000 74 -11.5958 2.00000 75 -11.5595 2.00000 76 -11.5594 2.00000 77 -11.1643 2.00000 78 -11.1640 2.00000 79 -11.1418 2.00000 80 -11.1414 2.00000 81 -11.1191 2.00000 82 -11.1184 2.00000 83 -11.1147 2.00000 84 -11.1136 2.00000 85 -11.0896 2.00000 86 -11.0894 2.00000 87 -11.0700 2.00000 88 -11.0700 2.00000 89 -11.0442 2.00000 90 -11.0439 2.00000 91 -11.0409 2.00000 92 -11.0408 2.00000 93 -11.0294 2.00000 94 -11.0294 2.00000 95 -9.5810 2.00000 96 -9.4107 2.00000 97 -9.3445 2.00000 98 -9.1871 2.00000 99 -8.9405 2.00000 100 -8.7886 2.00000 101 -8.7295 2.00000 102 -8.6099 2.00000 103 -8.0455 2.00000 104 -8.0172 2.00000 105 -7.7916 2.00000 106 -7.7646 2.00000 107 -7.7318 2.00000 108 -7.7081 2.00000 109 -7.6931 2.00000 110 -7.6367 2.00000 111 -7.6123 2.00000 112 -7.5505 2.00000 113 -7.5394 2.00000 114 -7.5249 2.00000 115 -7.4735 2.00000 116 -7.4372 2.00000 117 -7.4203 2.00000 118 -7.4051 2.00000 119 -7.3779 2.00000 120 -7.3227 2.00000 121 -7.2651 2.00000 122 -7.2121 2.00000 123 -7.1750 2.00000 124 -7.1445 2.00000 125 -7.0514 2.00000 126 -7.0137 2.00000 127 -6.9640 2.00000 128 -6.9633 2.00000 129 -6.7864 2.00000 130 -6.7292 2.00000 131 -6.6745 2.00000 132 -6.6693 2.00000 133 -6.6422 2.00000 134 -6.6075 2.00000 135 -6.5683 2.00000 136 -6.5542 2.00000 137 -6.4357 2.00000 138 -6.3428 2.00000 139 -6.2748 2.00000 140 -6.2503 2.00000 141 -6.2463 2.00000 142 -6.1161 2.00000 143 -6.1086 2.00000 144 -6.1047 2.00000 145 -5.9048 2.00000 146 -5.8794 2.00000 147 -5.7023 2.00000 148 -5.6794 2.00000 149 -5.4166 2.00000 150 -5.3980 2.00000 151 -5.2446 2.00000 152 -5.1825 2.00000 153 -4.9985 2.00000 154 -4.9750 2.00000 155 -4.8672 2.00000 156 -4.8252 2.00000 157 -4.7621 2.00000 158 -4.7381 2.00000 159 -4.7219 2.00000 160 -4.6597 2.00000 161 -4.6390 2.00000 162 -4.5561 2.00000 163 -4.4910 2.00000 164 -4.4861 2.00000 165 -4.3591 2.00000 166 -4.3496 2.00000 167 -4.1573 2.00000 168 -4.1275 2.00000 169 -3.9112 2.00000 170 -3.8105 2.00000 171 -3.7818 2.00000 172 -3.7658 2.00000 173 -3.6888 2.00000 174 -3.6797 2.00000 175 -3.6102 2.00000 176 -3.5679 2.00000 177 -3.4767 2.00000 178 -3.4741 2.00000 179 -3.4525 2.00000 180 -3.4057 2.00000 181 -3.3272 2.00000 182 -3.2871 2.00000 183 -3.2605 2.00000 184 -3.2422 2.00000 185 -3.1950 2.00000 186 -3.1921 2.00000 187 -3.1717 2.00000 188 -3.1424 2.00000 189 -3.1422 2.00000 190 -3.1010 2.00000 191 -3.0729 2.00000 192 -3.0112 2.00000 193 -2.9612 2.00000 194 -2.9398 2.00000 195 -2.9236 2.00000 196 -2.8521 2.00000 197 -2.8348 2.00000 198 -2.7852 2.00000 199 -2.7530 2.00000 200 -2.7476 2.00000 201 -2.7418 2.00000 202 -2.6933 2.00000 203 -2.5267 2.00000 204 -2.5148 2.00000 205 -2.5078 2.00000 206 -2.4953 2.00000 207 -2.4749 2.00000 208 -2.4717 2.00000 209 -2.3859 2.00000 210 -2.3480 2.00000 211 -2.3231 2.00000 212 -2.3194 2.00000 213 -2.2730 2.00000 214 -2.2483 2.00000 215 -2.2420 2.00000 216 -2.2067 2.00000 217 -2.1416 2.00000 218 -2.1176 2.00000 219 -1.9800 2.00000 220 -1.9662 2.00000 221 -1.9491 2.00000 222 -1.9451 2.00000 223 -1.8313 2.00000 224 -1.8124 2.00000 225 -1.7779 2.00000 226 -1.7621 2.00000 227 -1.7089 2.00000 228 -1.6804 2.00000 229 -1.6514 2.00000 230 -1.6470 2.00000 231 -1.5664 2.00000 232 -1.5614 2.00000 233 -1.5580 2.00000 234 -1.4988 2.00000 235 -1.4716 2.00000 236 -1.4069 2.00000 237 -1.4033 2.00000 238 -1.3808 2.00000 239 -1.3547 2.00000 240 -1.3453 2.00000 241 -1.3428 2.00000 242 -1.3256 2.00000 243 -1.2804 2.00000 244 -1.2664 2.00000 245 -1.2520 2.00000 246 -1.2459 2.00000 247 -1.1948 2.00000 248 -1.1912 2.00000 249 -1.1739 2.00000 250 -1.1203 2.00000 251 -1.0975 2.00000 252 -1.0968 2.00000 253 -1.0802 2.00000 254 -1.0575 2.00000 255 -1.0422 2.00000 256 -0.9824 2.00000 257 -0.9626 2.00000 258 -0.9372 2.00000 259 -0.9301 2.00000 260 -0.9200 2.00000 261 -0.9080 2.00000 262 -0.8975 2.00000 263 -0.8836 2.00000 264 -0.8772 2.00000 265 -0.8062 2.00000 266 -0.8008 2.00000 267 -0.7800 2.00000 268 -0.7230 2.00000 269 -0.6935 2.00000 270 -0.6552 2.00000 271 -0.6501 2.00000 272 -0.6394 2.00000 273 -0.6291 2.00000 274 -0.6185 2.00000 275 -0.5638 2.00000 276 -0.5603 2.00000 277 -0.5123 2.00000 278 -0.3916 2.00000 279 -0.3733 2.00000 280 -0.3483 2.00000 281 5.0226 0.00000 282 5.1373 0.00000 283 6.0968 0.00000 284 6.1458 0.00000 285 6.5086 0.00000 286 6.5243 0.00000 287 6.5452 0.00000 288 6.7465 0.00000 289 6.9213 0.00000 290 7.0681 0.00000 291 7.0781 0.00000 292 7.1281 0.00000 293 7.2502 0.00000 294 7.2685 0.00000 295 7.3108 0.00000 296 7.3651 0.00000 297 7.3867 0.00000 298 7.5395 0.00000 299 7.5471 0.00000 300 7.6073 0.00000 301 7.6406 0.00000 302 7.6790 0.00000 303 7.7444 0.00000 304 7.7542 0.00000 305 7.8014 0.00000 306 7.8023 0.00000 307 7.8529 0.00000 308 7.8881 0.00000 309 7.9046 0.00000 310 7.9175 0.00000 311 7.9643 0.00000 312 7.9649 0.00000 313 8.0306 0.00000 314 8.0410 0.00000 315 8.0685 0.00000 316 8.0847 0.00000 317 8.1591 0.00000 318 8.1945 0.00000 319 8.2105 0.00000 320 8.2588 0.00000 321 8.2675 0.00000 322 8.2956 0.00000 323 8.3459 0.00000 324 8.3583 0.00000 325 8.3730 0.00000 326 8.4106 0.00000 327 8.4225 0.00000 328 8.4440 0.00000 329 8.5069 0.00000 330 8.5358 0.00000 331 8.5822 0.00000 332 8.5838 0.00000 333 8.6545 0.00000 334 8.7331 0.00000 335 8.7353 0.00000 336 8.8245 0.00000 337 8.8263 0.00000 338 8.8480 0.00000 339 8.8647 0.00000 340 8.9421 0.00000 341 8.9675 0.00000 342 8.9708 0.00000 343 8.9910 0.00000 344 9.0066 0.00000 345 9.0389 0.00000 346 9.0700 0.00000 347 9.1428 0.00000 348 9.1715 0.00000 349 9.2120 0.00000 350 9.2278 0.00000 351 9.2331 0.00000 352 9.2518 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0978 2.00000 2 -28.0978 2.00000 3 -27.6086 2.00000 4 -27.6085 2.00000 5 -27.5494 2.00000 6 -27.5493 2.00000 7 -27.5426 2.00000 8 -27.5426 2.00000 9 -23.5731 2.00000 10 -23.5662 2.00000 11 -23.5013 2.00000 12 -23.4944 2.00000 13 -23.0401 2.00000 14 -23.0327 2.00000 15 -22.9804 2.00000 16 -22.9783 2.00000 17 -19.9287 2.00000 18 -19.9028 2.00000 19 -19.8373 2.00000 20 -19.8269 2.00000 21 -19.7987 2.00000 22 -19.7951 2.00000 23 -19.7623 2.00000 24 -19.7377 2.00000 25 -19.6845 2.00000 26 -19.6688 2.00000 27 -19.6656 2.00000 28 -19.6322 2.00000 29 -19.6259 2.00000 30 -19.6240 2.00000 31 -19.5824 2.00000 32 -19.5738 2.00000 33 -19.5530 2.00000 34 -19.5516 2.00000 35 -19.5421 2.00000 36 -19.5030 2.00000 37 -19.3657 2.00000 38 -19.3524 2.00000 39 -19.3228 2.00000 40 -19.3016 2.00000 41 -19.3005 2.00000 42 -19.2992 2.00000 43 -19.2478 2.00000 44 -19.2475 2.00000 45 -19.2414 2.00000 46 -19.2381 2.00000 47 -19.1952 2.00000 48 -19.1866 2.00000 49 -19.1499 2.00000 50 -19.1481 2.00000 51 -18.9028 2.00000 52 -18.8606 2.00000 53 -18.8372 2.00000 54 -18.8222 2.00000 55 -18.8152 2.00000 56 -18.7962 2.00000 57 -18.7746 2.00000 58 -18.7717 2.00000 59 -18.7297 2.00000 60 -18.7193 2.00000 61 -18.6780 2.00000 62 -18.6634 2.00000 63 -13.4509 2.00000 64 -13.4486 2.00000 65 -13.1454 2.00000 66 -13.1418 2.00000 67 -12.8929 2.00000 68 -12.8906 2.00000 69 -12.7514 2.00000 70 -12.7479 2.00000 71 -11.6210 2.00000 72 -11.6195 2.00000 73 -11.5965 2.00000 74 -11.5959 2.00000 75 -11.5596 2.00000 76 -11.5593 2.00000 77 -11.1670 2.00000 78 -11.1603 2.00000 79 -11.1438 2.00000 80 -11.1370 2.00000 81 -11.1237 2.00000 82 -11.1232 2.00000 83 -11.1142 2.00000 84 -11.1062 2.00000 85 -11.0942 2.00000 86 -11.0883 2.00000 87 -11.0717 2.00000 88 -11.0678 2.00000 89 -11.0458 2.00000 90 -11.0430 2.00000 91 -11.0412 2.00000 92 -11.0392 2.00000 93 -11.0303 2.00000 94 -11.0289 2.00000 95 -9.5811 2.00000 96 -9.4033 2.00000 97 -9.3468 2.00000 98 -9.1823 2.00000 99 -8.9472 2.00000 100 -8.7823 2.00000 101 -8.7812 2.00000 102 -8.5620 2.00000 103 -8.0601 2.00000 104 -7.9816 2.00000 105 -7.8022 2.00000 106 -7.7940 2.00000 107 -7.7206 2.00000 108 -7.7038 2.00000 109 -7.6961 2.00000 110 -7.6660 2.00000 111 -7.6125 2.00000 112 -7.5394 2.00000 113 -7.5026 2.00000 114 -7.4953 2.00000 115 -7.4772 2.00000 116 -7.4720 2.00000 117 -7.4256 2.00000 118 -7.3918 2.00000 119 -7.3579 2.00000 120 -7.3425 2.00000 121 -7.2671 2.00000 122 -7.2315 2.00000 123 -7.1986 2.00000 124 -7.1333 2.00000 125 -7.0657 2.00000 126 -7.0068 2.00000 127 -6.9448 2.00000 128 -6.9090 2.00000 129 -6.8634 2.00000 130 -6.7382 2.00000 131 -6.6638 2.00000 132 -6.6583 2.00000 133 -6.6459 2.00000 134 -6.5859 2.00000 135 -6.5761 2.00000 136 -6.5461 2.00000 137 -6.4163 2.00000 138 -6.3712 2.00000 139 -6.2707 2.00000 140 -6.2503 2.00000 141 -6.2428 2.00000 142 -6.1173 2.00000 143 -6.1129 2.00000 144 -6.1003 2.00000 145 -5.9149 2.00000 146 -5.8713 2.00000 147 -5.6939 2.00000 148 -5.6826 2.00000 149 -5.4516 2.00000 150 -5.3539 2.00000 151 -5.2653 2.00000 152 -5.1812 2.00000 153 -5.0276 2.00000 154 -4.9459 2.00000 155 -4.8731 2.00000 156 -4.7929 2.00000 157 -4.7319 2.00000 158 -4.7254 2.00000 159 -4.7090 2.00000 160 -4.7012 2.00000 161 -4.6520 2.00000 162 -4.5667 2.00000 163 -4.5526 2.00000 164 -4.4292 2.00000 165 -4.3651 2.00000 166 -4.3564 2.00000 167 -4.1612 2.00000 168 -4.1233 2.00000 169 -3.9275 2.00000 170 -3.7930 2.00000 171 -3.7786 2.00000 172 -3.7724 2.00000 173 -3.7091 2.00000 174 -3.6818 2.00000 175 -3.5757 2.00000 176 -3.5629 2.00000 177 -3.4887 2.00000 178 -3.4791 2.00000 179 -3.4304 2.00000 180 -3.4152 2.00000 181 -3.3431 2.00000 182 -3.2946 2.00000 183 -3.2469 2.00000 184 -3.2409 2.00000 185 -3.2150 2.00000 186 -3.1811 2.00000 187 -3.1796 2.00000 188 -3.1547 2.00000 189 -3.1081 2.00000 190 -3.1021 2.00000 191 -3.0627 2.00000 192 -3.0570 2.00000 193 -2.9624 2.00000 194 -2.9263 2.00000 195 -2.8818 2.00000 196 -2.8456 2.00000 197 -2.8163 2.00000 198 -2.7818 2.00000 199 -2.7775 2.00000 200 -2.7697 2.00000 201 -2.7211 2.00000 202 -2.6936 2.00000 203 -2.5534 2.00000 204 -2.5213 2.00000 205 -2.4997 2.00000 206 -2.4849 2.00000 207 -2.4800 2.00000 208 -2.4436 2.00000 209 -2.3952 2.00000 210 -2.3581 2.00000 211 -2.3475 2.00000 212 -2.2914 2.00000 213 -2.2505 2.00000 214 -2.2498 2.00000 215 -2.2453 2.00000 216 -2.2167 2.00000 217 -2.1340 2.00000 218 -2.1332 2.00000 219 -1.9954 2.00000 220 -1.9768 2.00000 221 -1.9351 2.00000 222 -1.8662 2.00000 223 -1.8368 2.00000 224 -1.8285 2.00000 225 -1.8245 2.00000 226 -1.7838 2.00000 227 -1.7242 2.00000 228 -1.6775 2.00000 229 -1.6452 2.00000 230 -1.6239 2.00000 231 -1.5879 2.00000 232 -1.5616 2.00000 233 -1.5562 2.00000 234 -1.4817 2.00000 235 -1.4450 2.00000 236 -1.4356 2.00000 237 -1.3980 2.00000 238 -1.3943 2.00000 239 -1.3716 2.00000 240 -1.3440 2.00000 241 -1.3428 2.00000 242 -1.3230 2.00000 243 -1.3097 2.00000 244 -1.2623 2.00000 245 -1.2470 2.00000 246 -1.2247 2.00000 247 -1.2074 2.00000 248 -1.1972 2.00000 249 -1.1550 2.00000 250 -1.1384 2.00000 251 -1.0965 2.00000 252 -1.0666 2.00000 253 -1.0628 2.00000 254 -1.0422 2.00000 255 -1.0254 2.00000 256 -0.9869 2.00000 257 -0.9719 2.00000 258 -0.9588 2.00000 259 -0.9545 2.00000 260 -0.9236 2.00000 261 -0.9234 2.00000 262 -0.8999 2.00000 263 -0.8762 2.00000 264 -0.8534 2.00000 265 -0.8095 2.00000 266 -0.7931 2.00000 267 -0.7726 2.00000 268 -0.7262 2.00000 269 -0.6825 2.00000 270 -0.6818 2.00000 271 -0.6472 2.00000 272 -0.6349 2.00000 273 -0.6322 2.00000 274 -0.6150 2.00000 275 -0.5688 2.00000 276 -0.5559 2.00000 277 -0.5006 2.00000 278 -0.4379 2.00000 279 -0.3690 2.00000 280 -0.3184 2.00000 281 5.2283 0.00000 282 5.3591 0.00000 283 5.3894 0.00000 284 6.0267 0.00000 285 6.4672 0.00000 286 6.6217 0.00000 287 6.8177 0.00000 288 6.8191 0.00000 289 7.0015 0.00000 290 7.0952 0.00000 291 7.1233 0.00000 292 7.1458 0.00000 293 7.1813 0.00000 294 7.3551 0.00000 295 7.3555 0.00000 296 7.3663 0.00000 297 7.3888 0.00000 298 7.4570 0.00000 299 7.5784 0.00000 300 7.5894 0.00000 301 7.6406 0.00000 302 7.6837 0.00000 303 7.7083 0.00000 304 7.7207 0.00000 305 7.7752 0.00000 306 7.8116 0.00000 307 7.8461 0.00000 308 7.8557 0.00000 309 7.8963 0.00000 310 7.8977 0.00000 311 7.9537 0.00000 312 7.9615 0.00000 313 8.0283 0.00000 314 8.0340 0.00000 315 8.1166 0.00000 316 8.1185 0.00000 317 8.1704 0.00000 318 8.1866 0.00000 319 8.2100 0.00000 320 8.2196 0.00000 321 8.2378 0.00000 322 8.2635 0.00000 323 8.3796 0.00000 324 8.3902 0.00000 325 8.4133 0.00000 326 8.4362 0.00000 327 8.4694 0.00000 328 8.4952 0.00000 329 8.5041 0.00000 330 8.5362 0.00000 331 8.5674 0.00000 332 8.6320 0.00000 333 8.6988 0.00000 334 8.7397 0.00000 335 8.7420 0.00000 336 8.7681 0.00000 337 8.7820 0.00000 338 8.8131 0.00000 339 8.8242 0.00000 340 8.8333 0.00000 341 8.8468 0.00000 342 8.9206 0.00000 343 8.9476 0.00000 344 9.0241 0.00000 345 9.0464 0.00000 346 9.0541 0.00000 347 9.0645 0.00000 348 9.1147 0.00000 349 9.1485 0.00000 350 9.2023 0.00000 351 9.2955 0.00000 352 9.3030 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0978 2.00000 2 -28.0978 2.00000 3 -27.6086 2.00000 4 -27.6085 2.00000 5 -27.5494 2.00000 6 -27.5493 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.5744 2.00000 10 -23.5644 2.00000 11 -23.4995 2.00000 12 -23.4960 2.00000 13 -23.0390 2.00000 14 -23.0340 2.00000 15 -22.9816 2.00000 16 -22.9771 2.00000 17 -19.9315 2.00000 18 -19.9103 2.00000 19 -19.8368 2.00000 20 -19.8310 2.00000 21 -19.7963 2.00000 22 -19.7928 2.00000 23 -19.7694 2.00000 24 -19.7158 2.00000 25 -19.6859 2.00000 26 -19.6763 2.00000 27 -19.6511 2.00000 28 -19.6426 2.00000 29 -19.6261 2.00000 30 -19.6178 2.00000 31 -19.5810 2.00000 32 -19.5719 2.00000 33 -19.5647 2.00000 34 -19.5507 2.00000 35 -19.5465 2.00000 36 -19.4903 2.00000 37 -19.3675 2.00000 38 -19.3495 2.00000 39 -19.3160 2.00000 40 -19.3106 2.00000 41 -19.2987 2.00000 42 -19.2966 2.00000 43 -19.2538 2.00000 44 -19.2449 2.00000 45 -19.2407 2.00000 46 -19.2211 2.00000 47 -19.1945 2.00000 48 -19.1889 2.00000 49 -19.1647 2.00000 50 -19.1472 2.00000 51 -18.9032 2.00000 52 -18.8602 2.00000 53 -18.8384 2.00000 54 -18.8232 2.00000 55 -18.8165 2.00000 56 -18.7975 2.00000 57 -18.7757 2.00000 58 -18.7736 2.00000 59 -18.7293 2.00000 60 -18.7183 2.00000 61 -18.6769 2.00000 62 -18.6635 2.00000 63 -13.4559 2.00000 64 -13.4558 2.00000 65 -13.1354 2.00000 66 -13.1319 2.00000 67 -12.8949 2.00000 68 -12.8915 2.00000 69 -12.7516 2.00000 70 -12.7473 2.00000 71 -11.6207 2.00000 72 -11.6204 2.00000 73 -11.5974 2.00000 74 -11.5956 2.00000 75 -11.5609 2.00000 76 -11.5602 2.00000 77 -11.1682 2.00000 78 -11.1610 2.00000 79 -11.1440 2.00000 80 -11.1380 2.00000 81 -11.1236 2.00000 82 -11.1222 2.00000 83 -11.1153 2.00000 84 -11.1061 2.00000 85 -11.0934 2.00000 86 -11.0886 2.00000 87 -11.0715 2.00000 88 -11.0685 2.00000 89 -11.0441 2.00000 90 -11.0435 2.00000 91 -11.0421 2.00000 92 -11.0397 2.00000 93 -11.0306 2.00000 94 -11.0291 2.00000 95 -9.5614 2.00000 96 -9.3671 2.00000 97 -9.3235 2.00000 98 -9.1427 2.00000 99 -9.0029 2.00000 100 -8.8021 2.00000 101 -8.7949 2.00000 102 -8.6505 2.00000 103 -8.0337 2.00000 104 -7.9896 2.00000 105 -7.8222 2.00000 106 -7.7545 2.00000 107 -7.7479 2.00000 108 -7.7359 2.00000 109 -7.6937 2.00000 110 -7.6856 2.00000 111 -7.5728 2.00000 112 -7.5529 2.00000 113 -7.5274 2.00000 114 -7.5241 2.00000 115 -7.4716 2.00000 116 -7.4407 2.00000 117 -7.4406 2.00000 118 -7.3885 2.00000 119 -7.3461 2.00000 120 -7.3091 2.00000 121 -7.2948 2.00000 122 -7.2568 2.00000 123 -7.1375 2.00000 124 -7.1283 2.00000 125 -7.0521 2.00000 126 -6.9642 2.00000 127 -6.9583 2.00000 128 -6.9461 2.00000 129 -6.7733 2.00000 130 -6.7526 2.00000 131 -6.6784 2.00000 132 -6.6523 2.00000 133 -6.6430 2.00000 134 -6.6036 2.00000 135 -6.5907 2.00000 136 -6.5051 2.00000 137 -6.4505 2.00000 138 -6.3279 2.00000 139 -6.2714 2.00000 140 -6.2596 2.00000 141 -6.2328 2.00000 142 -6.1630 2.00000 143 -6.1420 2.00000 144 -6.0727 2.00000 145 -5.9025 2.00000 146 -5.8856 2.00000 147 -5.7186 2.00000 148 -5.6620 2.00000 149 -5.4303 2.00000 150 -5.3670 2.00000 151 -5.1832 2.00000 152 -5.1790 2.00000 153 -5.0442 2.00000 154 -4.9601 2.00000 155 -4.9342 2.00000 156 -4.7986 2.00000 157 -4.7848 2.00000 158 -4.7793 2.00000 159 -4.6750 2.00000 160 -4.6647 2.00000 161 -4.6159 2.00000 162 -4.5923 2.00000 163 -4.5214 2.00000 164 -4.4271 2.00000 165 -4.3316 2.00000 166 -4.2913 2.00000 167 -4.2334 2.00000 168 -4.2023 2.00000 169 -3.8805 2.00000 170 -3.8681 2.00000 171 -3.8119 2.00000 172 -3.7656 2.00000 173 -3.6733 2.00000 174 -3.6654 2.00000 175 -3.5953 2.00000 176 -3.5416 2.00000 177 -3.4115 2.00000 178 -3.3729 2.00000 179 -3.3345 2.00000 180 -3.3205 2.00000 181 -3.2822 2.00000 182 -3.2712 2.00000 183 -3.2521 2.00000 184 -3.2315 2.00000 185 -3.2094 2.00000 186 -3.1899 2.00000 187 -3.1736 2.00000 188 -3.1700 2.00000 189 -3.1519 2.00000 190 -3.1383 2.00000 191 -3.0598 2.00000 192 -3.0571 2.00000 193 -3.0213 2.00000 194 -3.0147 2.00000 195 -2.8893 2.00000 196 -2.8551 2.00000 197 -2.8535 2.00000 198 -2.8354 2.00000 199 -2.8197 2.00000 200 -2.7606 2.00000 201 -2.7198 2.00000 202 -2.6831 2.00000 203 -2.5706 2.00000 204 -2.5665 2.00000 205 -2.5648 2.00000 206 -2.5536 2.00000 207 -2.4831 2.00000 208 -2.4820 2.00000 209 -2.3652 2.00000 210 -2.3379 2.00000 211 -2.2808 2.00000 212 -2.2753 2.00000 213 -2.2744 2.00000 214 -2.2463 2.00000 215 -2.2227 2.00000 216 -2.2199 2.00000 217 -2.1756 2.00000 218 -2.0859 2.00000 219 -1.9864 2.00000 220 -1.9538 2.00000 221 -1.8644 2.00000 222 -1.8638 2.00000 223 -1.8128 2.00000 224 -1.7949 2.00000 225 -1.7905 2.00000 226 -1.7522 2.00000 227 -1.7518 2.00000 228 -1.6857 2.00000 229 -1.6304 2.00000 230 -1.6125 2.00000 231 -1.5742 2.00000 232 -1.5585 2.00000 233 -1.5519 2.00000 234 -1.5191 2.00000 235 -1.4660 2.00000 236 -1.4631 2.00000 237 -1.4241 2.00000 238 -1.3739 2.00000 239 -1.3630 2.00000 240 -1.3295 2.00000 241 -1.3214 2.00000 242 -1.3077 2.00000 243 -1.2747 2.00000 244 -1.2701 2.00000 245 -1.2679 2.00000 246 -1.2295 2.00000 247 -1.2281 2.00000 248 -1.1983 2.00000 249 -1.1496 2.00000 250 -1.1213 2.00000 251 -1.0982 2.00000 252 -1.0685 2.00000 253 -1.0599 2.00000 254 -1.0560 2.00000 255 -1.0418 2.00000 256 -1.0094 2.00000 257 -0.9888 2.00000 258 -0.9796 2.00000 259 -0.9712 2.00000 260 -0.9664 2.00000 261 -0.8935 2.00000 262 -0.8882 2.00000 263 -0.8881 2.00000 264 -0.8838 2.00000 265 -0.8291 2.00000 266 -0.8230 2.00000 267 -0.7765 2.00000 268 -0.7320 2.00000 269 -0.7233 2.00000 270 -0.6620 2.00000 271 -0.6588 2.00000 272 -0.6389 2.00000 273 -0.6205 2.00000 274 -0.6082 2.00000 275 -0.5728 2.00000 276 -0.5465 2.00000 277 -0.4684 2.00000 278 -0.4593 2.00000 279 -0.3641 2.00000 280 -0.3215 2.00000 281 5.1898 0.00000 282 5.4498 0.00000 283 6.1929 0.00000 284 6.2204 0.00000 285 6.3090 0.00000 286 6.3352 0.00000 287 6.6805 0.00000 288 6.7014 0.00000 289 6.8112 0.00000 290 6.8197 0.00000 291 7.0284 0.00000 292 7.0864 0.00000 293 7.1633 0.00000 294 7.1915 0.00000 295 7.1945 0.00000 296 7.2831 0.00000 297 7.2920 0.00000 298 7.3897 0.00000 299 7.5253 0.00000 300 7.5997 0.00000 301 7.6333 0.00000 302 7.6552 0.00000 303 7.6792 0.00000 304 7.7406 0.00000 305 7.7788 0.00000 306 7.8822 0.00000 307 7.8982 0.00000 308 7.9238 0.00000 309 7.9379 0.00000 310 7.9858 0.00000 311 8.0030 0.00000 312 8.0646 0.00000 313 8.0667 0.00000 314 8.0880 0.00000 315 8.1055 0.00000 316 8.1128 0.00000 317 8.1883 0.00000 318 8.1905 0.00000 319 8.2424 0.00000 320 8.2561 0.00000 321 8.2756 0.00000 322 8.2978 0.00000 323 8.3204 0.00000 324 8.3693 0.00000 325 8.4640 0.00000 326 8.4823 0.00000 327 8.5378 0.00000 328 8.5600 0.00000 329 8.5754 0.00000 330 8.6061 0.00000 331 8.6289 0.00000 332 8.6905 0.00000 333 8.7058 0.00000 334 8.7424 0.00000 335 8.7485 0.00000 336 8.7500 0.00000 337 8.8387 0.00000 338 8.8855 0.00000 339 8.9188 0.00000 340 8.9513 0.00000 341 8.9877 0.00000 342 8.9921 0.00000 343 9.0130 0.00000 344 9.0216 0.00000 345 9.0310 0.00000 346 9.1189 0.00000 347 9.1382 0.00000 348 9.1575 0.00000 349 9.1755 0.00000 350 9.2036 0.00000 351 9.2180 0.00000 352 9.2662 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0978 2.00000 2 -28.0978 2.00000 3 -27.6086 2.00000 4 -27.6086 2.00000 5 -27.5494 2.00000 6 -27.5493 2.00000 7 -27.5426 2.00000 8 -27.5426 2.00000 9 -23.5737 2.00000 10 -23.5653 2.00000 11 -23.5005 2.00000 12 -23.4951 2.00000 13 -23.0397 2.00000 14 -23.0335 2.00000 15 -22.9810 2.00000 16 -22.9777 2.00000 17 -19.9273 2.00000 18 -19.9153 2.00000 19 -19.8347 2.00000 20 -19.8305 2.00000 21 -19.7973 2.00000 22 -19.7970 2.00000 23 -19.7630 2.00000 24 -19.7264 2.00000 25 -19.6818 2.00000 26 -19.6716 2.00000 27 -19.6496 2.00000 28 -19.6437 2.00000 29 -19.6240 2.00000 30 -19.6220 2.00000 31 -19.5890 2.00000 32 -19.5703 2.00000 33 -19.5579 2.00000 34 -19.5515 2.00000 35 -19.5484 2.00000 36 -19.4902 2.00000 37 -19.3660 2.00000 38 -19.3506 2.00000 39 -19.3184 2.00000 40 -19.3063 2.00000 41 -19.2995 2.00000 42 -19.2974 2.00000 43 -19.2492 2.00000 44 -19.2469 2.00000 45 -19.2436 2.00000 46 -19.2253 2.00000 47 -19.1915 2.00000 48 -19.1878 2.00000 49 -19.1608 2.00000 50 -19.1513 2.00000 51 -18.9038 2.00000 52 -18.8602 2.00000 53 -18.8385 2.00000 54 -18.8236 2.00000 55 -18.8166 2.00000 56 -18.7969 2.00000 57 -18.7753 2.00000 58 -18.7737 2.00000 59 -18.7294 2.00000 60 -18.7187 2.00000 61 -18.6773 2.00000 62 -18.6634 2.00000 63 -13.4565 2.00000 64 -13.4552 2.00000 65 -13.1354 2.00000 66 -13.1317 2.00000 67 -12.8935 2.00000 68 -12.8930 2.00000 69 -12.7494 2.00000 70 -12.7492 2.00000 71 -11.6210 2.00000 72 -11.6205 2.00000 73 -11.5969 2.00000 74 -11.5961 2.00000 75 -11.5606 2.00000 76 -11.5604 2.00000 77 -11.1652 2.00000 78 -11.1651 2.00000 79 -11.1418 2.00000 80 -11.1414 2.00000 81 -11.1194 2.00000 82 -11.1186 2.00000 83 -11.1155 2.00000 84 -11.1142 2.00000 85 -11.0897 2.00000 86 -11.0896 2.00000 87 -11.0704 2.00000 88 -11.0702 2.00000 89 -11.0433 2.00000 90 -11.0431 2.00000 91 -11.0418 2.00000 92 -11.0417 2.00000 93 -11.0298 2.00000 94 -11.0295 2.00000 95 -9.5608 2.00000 96 -9.3676 2.00000 97 -9.3241 2.00000 98 -9.1438 2.00000 99 -8.9935 2.00000 100 -8.8128 2.00000 101 -8.7960 2.00000 102 -8.6469 2.00000 103 -8.0159 2.00000 104 -8.0029 2.00000 105 -7.8179 2.00000 106 -7.7697 2.00000 107 -7.7525 2.00000 108 -7.7159 2.00000 109 -7.6836 2.00000 110 -7.6448 2.00000 111 -7.6353 2.00000 112 -7.5799 2.00000 113 -7.5323 2.00000 114 -7.5210 2.00000 115 -7.4693 2.00000 116 -7.4271 2.00000 117 -7.4255 2.00000 118 -7.3905 2.00000 119 -7.3429 2.00000 120 -7.3267 2.00000 121 -7.2815 2.00000 122 -7.2459 2.00000 123 -7.1436 2.00000 124 -7.1222 2.00000 125 -7.0745 2.00000 126 -6.9502 2.00000 127 -6.9402 2.00000 128 -6.9285 2.00000 129 -6.8183 2.00000 130 -6.7547 2.00000 131 -6.7043 2.00000 132 -6.6640 2.00000 133 -6.6352 2.00000 134 -6.5845 2.00000 135 -6.5768 2.00000 136 -6.5146 2.00000 137 -6.4307 2.00000 138 -6.3002 2.00000 139 -6.2967 2.00000 140 -6.2549 2.00000 141 -6.2383 2.00000 142 -6.1581 2.00000 143 -6.1549 2.00000 144 -6.0724 2.00000 145 -5.9033 2.00000 146 -5.8852 2.00000 147 -5.6995 2.00000 148 -5.6824 2.00000 149 -5.4012 2.00000 150 -5.3767 2.00000 151 -5.2107 2.00000 152 -5.1821 2.00000 153 -5.0189 2.00000 154 -5.0078 2.00000 155 -4.8646 2.00000 156 -4.8255 2.00000 157 -4.7711 2.00000 158 -4.7298 2.00000 159 -4.7295 2.00000 160 -4.6788 2.00000 161 -4.6130 2.00000 162 -4.5883 2.00000 163 -4.4890 2.00000 164 -4.4748 2.00000 165 -4.3309 2.00000 166 -4.2968 2.00000 167 -4.2414 2.00000 168 -4.1960 2.00000 169 -3.8899 2.00000 170 -3.8648 2.00000 171 -3.8154 2.00000 172 -3.7571 2.00000 173 -3.6703 2.00000 174 -3.6655 2.00000 175 -3.5873 2.00000 176 -3.5328 2.00000 177 -3.3999 2.00000 178 -3.3981 2.00000 179 -3.3294 2.00000 180 -3.3268 2.00000 181 -3.3034 2.00000 182 -3.2731 2.00000 183 -3.2550 2.00000 184 -3.2288 2.00000 185 -3.2266 2.00000 186 -3.1809 2.00000 187 -3.1695 2.00000 188 -3.1493 2.00000 189 -3.1234 2.00000 190 -3.1230 2.00000 191 -3.0819 2.00000 192 -3.0368 2.00000 193 -3.0283 2.00000 194 -3.0159 2.00000 195 -2.8901 2.00000 196 -2.8486 2.00000 197 -2.8276 2.00000 198 -2.8272 2.00000 199 -2.7959 2.00000 200 -2.7855 2.00000 201 -2.7273 2.00000 202 -2.7211 2.00000 203 -2.5759 2.00000 204 -2.5730 2.00000 205 -2.5624 2.00000 206 -2.5558 2.00000 207 -2.4826 2.00000 208 -2.4787 2.00000 209 -2.3394 2.00000 210 -2.3099 2.00000 211 -2.3008 2.00000 212 -2.2954 2.00000 213 -2.2634 2.00000 214 -2.2382 2.00000 215 -2.2344 2.00000 216 -2.2314 2.00000 217 -2.1714 2.00000 218 -2.1034 2.00000 219 -1.9946 2.00000 220 -1.9534 2.00000 221 -1.8718 2.00000 222 -1.8442 2.00000 223 -1.8322 2.00000 224 -1.8041 2.00000 225 -1.7829 2.00000 226 -1.7528 2.00000 227 -1.7399 2.00000 228 -1.7052 2.00000 229 -1.6320 2.00000 230 -1.6234 2.00000 231 -1.5720 2.00000 232 -1.5588 2.00000 233 -1.5225 2.00000 234 -1.5081 2.00000 235 -1.4724 2.00000 236 -1.4543 2.00000 237 -1.4233 2.00000 238 -1.3742 2.00000 239 -1.3552 2.00000 240 -1.3479 2.00000 241 -1.3357 2.00000 242 -1.2934 2.00000 243 -1.2703 2.00000 244 -1.2675 2.00000 245 -1.2664 2.00000 246 -1.2390 2.00000 247 -1.2154 2.00000 248 -1.1887 2.00000 249 -1.1841 2.00000 250 -1.1073 2.00000 251 -1.1035 2.00000 252 -1.0935 2.00000 253 -1.0489 2.00000 254 -1.0424 2.00000 255 -1.0408 2.00000 256 -1.0217 2.00000 257 -1.0052 2.00000 258 -0.9588 2.00000 259 -0.9586 2.00000 260 -0.9423 2.00000 261 -0.9136 2.00000 262 -0.9041 2.00000 263 -0.8890 2.00000 264 -0.8861 2.00000 265 -0.8057 2.00000 266 -0.8047 2.00000 267 -0.7782 2.00000 268 -0.7270 2.00000 269 -0.7185 2.00000 270 -0.6617 2.00000 271 -0.6601 2.00000 272 -0.6404 2.00000 273 -0.6318 2.00000 274 -0.6200 2.00000 275 -0.5651 2.00000 276 -0.5597 2.00000 277 -0.5170 2.00000 278 -0.3894 2.00000 279 -0.3693 2.00000 280 -0.3470 2.00000 281 5.3796 0.00000 282 5.6450 0.00000 283 5.7537 0.00000 284 5.8848 0.00000 285 6.4143 0.00000 286 6.4504 0.00000 287 6.5885 0.00000 288 6.6363 0.00000 289 6.8527 0.00000 290 6.9155 0.00000 291 7.0498 0.00000 292 7.1243 0.00000 293 7.1881 0.00000 294 7.2124 0.00000 295 7.2495 0.00000 296 7.3666 0.00000 297 7.4105 0.00000 298 7.4720 0.00000 299 7.4964 0.00000 300 7.5773 0.00000 301 7.5979 0.00000 302 7.6630 0.00000 303 7.7074 0.00000 304 7.7703 0.00000 305 7.8368 0.00000 306 7.8550 0.00000 307 7.8721 0.00000 308 7.8819 0.00000 309 7.9333 0.00000 310 7.9463 0.00000 311 7.9710 0.00000 312 7.9757 0.00000 313 8.0630 0.00000 314 8.0745 0.00000 315 8.1076 0.00000 316 8.1102 0.00000 317 8.1334 0.00000 318 8.1509 0.00000 319 8.2507 0.00000 320 8.2755 0.00000 321 8.3349 0.00000 322 8.3534 0.00000 323 8.3804 0.00000 324 8.3812 0.00000 325 8.4017 0.00000 326 8.4664 0.00000 327 8.5055 0.00000 328 8.5273 0.00000 329 8.5814 0.00000 330 8.5863 0.00000 331 8.6121 0.00000 332 8.6326 0.00000 333 8.6792 0.00000 334 8.7208 0.00000 335 8.7263 0.00000 336 8.7628 0.00000 337 8.8303 0.00000 338 8.8452 0.00000 339 8.9273 0.00000 340 8.9428 0.00000 341 8.9595 0.00000 342 9.0099 0.00000 343 9.0223 0.00000 344 9.0325 0.00000 345 9.0857 0.00000 346 9.1059 0.00000 347 9.1238 0.00000 348 9.1294 0.00000 349 9.2193 0.00000 350 9.2236 0.00000 351 9.2409 0.00000 352 9.2883 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0978 2.00000 2 -28.0978 2.00000 3 -27.6086 2.00000 4 -27.6085 2.00000 5 -27.5494 2.00000 6 -27.5493 2.00000 7 -27.5427 2.00000 8 -27.5426 2.00000 9 -23.5729 2.00000 10 -23.5660 2.00000 11 -23.5013 2.00000 12 -23.4943 2.00000 13 -23.0402 2.00000 14 -23.0328 2.00000 15 -22.9805 2.00000 16 -22.9784 2.00000 17 -19.9331 2.00000 18 -19.9076 2.00000 19 -19.8343 2.00000 20 -19.8305 2.00000 21 -19.8032 2.00000 22 -19.7934 2.00000 23 -19.7570 2.00000 24 -19.7358 2.00000 25 -19.6808 2.00000 26 -19.6631 2.00000 27 -19.6510 2.00000 28 -19.6499 2.00000 29 -19.6242 2.00000 30 -19.6230 2.00000 31 -19.5866 2.00000 32 -19.5688 2.00000 33 -19.5564 2.00000 34 -19.5525 2.00000 35 -19.5512 2.00000 36 -19.4901 2.00000 37 -19.3631 2.00000 38 -19.3517 2.00000 39 -19.3222 2.00000 40 -19.3015 2.00000 41 -19.3009 2.00000 42 -19.2977 2.00000 43 -19.2499 2.00000 44 -19.2453 2.00000 45 -19.2412 2.00000 46 -19.2327 2.00000 47 -19.1929 2.00000 48 -19.1805 2.00000 49 -19.1587 2.00000 50 -19.1558 2.00000 51 -18.9032 2.00000 52 -18.8612 2.00000 53 -18.8386 2.00000 54 -18.8241 2.00000 55 -18.8167 2.00000 56 -18.7963 2.00000 57 -18.7749 2.00000 58 -18.7736 2.00000 59 -18.7291 2.00000 60 -18.7189 2.00000 61 -18.6777 2.00000 62 -18.6632 2.00000 63 -13.4573 2.00000 64 -13.4545 2.00000 65 -13.1355 2.00000 66 -13.1315 2.00000 67 -12.8944 2.00000 68 -12.8919 2.00000 69 -12.7516 2.00000 70 -12.7470 2.00000 71 -11.6213 2.00000 72 -11.6205 2.00000 73 -11.5982 2.00000 74 -11.5947 2.00000 75 -11.5607 2.00000 76 -11.5604 2.00000 77 -11.1680 2.00000 78 -11.1612 2.00000 79 -11.1445 2.00000 80 -11.1375 2.00000 81 -11.1232 2.00000 82 -11.1230 2.00000 83 -11.1146 2.00000 84 -11.1075 2.00000 85 -11.0944 2.00000 86 -11.0882 2.00000 87 -11.0717 2.00000 88 -11.0680 2.00000 89 -11.0445 2.00000 90 -11.0443 2.00000 91 -11.0417 2.00000 92 -11.0393 2.00000 93 -11.0305 2.00000 94 -11.0287 2.00000 95 -9.5570 2.00000 96 -9.3718 2.00000 97 -9.3238 2.00000 98 -9.1453 2.00000 99 -8.9866 2.00000 100 -8.8144 2.00000 101 -8.8051 2.00000 102 -8.6419 2.00000 103 -8.0287 2.00000 104 -7.9699 2.00000 105 -7.8190 2.00000 106 -7.8013 2.00000 107 -7.7499 2.00000 108 -7.7072 2.00000 109 -7.6821 2.00000 110 -7.6749 2.00000 111 -7.6008 2.00000 112 -7.5599 2.00000 113 -7.5452 2.00000 114 -7.5016 2.00000 115 -7.4699 2.00000 116 -7.4451 2.00000 117 -7.4256 2.00000 118 -7.4082 2.00000 119 -7.3542 2.00000 120 -7.3210 2.00000 121 -7.2925 2.00000 122 -7.2127 2.00000 123 -7.1662 2.00000 124 -7.1297 2.00000 125 -7.0466 2.00000 126 -6.9433 2.00000 127 -6.9364 2.00000 128 -6.9299 2.00000 129 -6.8366 2.00000 130 -6.7615 2.00000 131 -6.6972 2.00000 132 -6.6678 2.00000 133 -6.6567 2.00000 134 -6.5940 2.00000 135 -6.5545 2.00000 136 -6.5081 2.00000 137 -6.4208 2.00000 138 -6.3035 2.00000 139 -6.2888 2.00000 140 -6.2569 2.00000 141 -6.2371 2.00000 142 -6.1837 2.00000 143 -6.1351 2.00000 144 -6.0710 2.00000 145 -5.9205 2.00000 146 -5.8619 2.00000 147 -5.7090 2.00000 148 -5.6870 2.00000 149 -5.4159 2.00000 150 -5.3250 2.00000 151 -5.2427 2.00000 152 -5.1776 2.00000 153 -5.0470 2.00000 154 -4.9947 2.00000 155 -4.8969 2.00000 156 -4.7854 2.00000 157 -4.7511 2.00000 158 -4.7300 2.00000 159 -4.7069 2.00000 160 -4.6969 2.00000 161 -4.6177 2.00000 162 -4.5840 2.00000 163 -4.5385 2.00000 164 -4.4555 2.00000 165 -4.3232 2.00000 166 -4.3061 2.00000 167 -4.2408 2.00000 168 -4.1995 2.00000 169 -3.8929 2.00000 170 -3.8597 2.00000 171 -3.8223 2.00000 172 -3.7530 2.00000 173 -3.6794 2.00000 174 -3.6678 2.00000 175 -3.5404 2.00000 176 -3.5276 2.00000 177 -3.4233 2.00000 178 -3.3992 2.00000 179 -3.3328 2.00000 180 -3.3064 2.00000 181 -3.2989 2.00000 182 -3.2867 2.00000 183 -3.2706 2.00000 184 -3.2291 2.00000 185 -3.2166 2.00000 186 -3.1779 2.00000 187 -3.1508 2.00000 188 -3.1363 2.00000 189 -3.1234 2.00000 190 -3.1189 2.00000 191 -3.0796 2.00000 192 -3.0665 2.00000 193 -3.0564 2.00000 194 -3.0114 2.00000 195 -2.8889 2.00000 196 -2.8796 2.00000 197 -2.8338 2.00000 198 -2.7842 2.00000 199 -2.7818 2.00000 200 -2.7696 2.00000 201 -2.7284 2.00000 202 -2.7234 2.00000 203 -2.5891 2.00000 204 -2.5771 2.00000 205 -2.5591 2.00000 206 -2.5511 2.00000 207 -2.4708 2.00000 208 -2.4706 2.00000 209 -2.3840 2.00000 210 -2.3027 2.00000 211 -2.3022 2.00000 212 -2.2707 2.00000 213 -2.2593 2.00000 214 -2.2547 2.00000 215 -2.2474 2.00000 216 -2.2115 2.00000 217 -2.1546 2.00000 218 -2.1196 2.00000 219 -2.0022 2.00000 220 -1.9526 2.00000 221 -1.8757 2.00000 222 -1.8416 2.00000 223 -1.8387 2.00000 224 -1.8256 2.00000 225 -1.7753 2.00000 226 -1.7534 2.00000 227 -1.7328 2.00000 228 -1.7236 2.00000 229 -1.6276 2.00000 230 -1.6001 2.00000 231 -1.5730 2.00000 232 -1.5717 2.00000 233 -1.5293 2.00000 234 -1.4869 2.00000 235 -1.4587 2.00000 236 -1.4323 2.00000 237 -1.4282 2.00000 238 -1.3870 2.00000 239 -1.3849 2.00000 240 -1.3378 2.00000 241 -1.3275 2.00000 242 -1.3215 2.00000 243 -1.3195 2.00000 244 -1.2894 2.00000 245 -1.2453 2.00000 246 -1.2396 2.00000 247 -1.2179 2.00000 248 -1.1654 2.00000 249 -1.1598 2.00000 250 -1.1248 2.00000 251 -1.0876 2.00000 252 -1.0653 2.00000 253 -1.0625 2.00000 254 -1.0524 2.00000 255 -1.0188 2.00000 256 -0.9888 2.00000 257 -0.9873 2.00000 258 -0.9740 2.00000 259 -0.9580 2.00000 260 -0.9426 2.00000 261 -0.9383 2.00000 262 -0.9165 2.00000 263 -0.9000 2.00000 264 -0.8859 2.00000 265 -0.8106 2.00000 266 -0.7886 2.00000 267 -0.7744 2.00000 268 -0.7258 2.00000 269 -0.7021 2.00000 270 -0.6806 2.00000 271 -0.6567 2.00000 272 -0.6437 2.00000 273 -0.6358 2.00000 274 -0.6190 2.00000 275 -0.5739 2.00000 276 -0.5518 2.00000 277 -0.5102 2.00000 278 -0.4374 2.00000 279 -0.3586 2.00000 280 -0.3197 2.00000 281 5.4814 0.00000 282 5.6775 0.00000 283 5.8923 0.00000 284 5.8994 0.00000 285 6.1197 0.00000 286 6.1938 0.00000 287 6.3963 0.00000 288 6.7747 0.00000 289 6.9338 0.00000 290 6.9596 0.00000 291 7.1579 0.00000 292 7.1900 0.00000 293 7.2027 0.00000 294 7.2064 0.00000 295 7.3241 0.00000 296 7.3500 0.00000 297 7.4079 0.00000 298 7.4487 0.00000 299 7.5885 0.00000 300 7.5928 0.00000 301 7.6448 0.00000 302 7.6657 0.00000 303 7.7166 0.00000 304 7.7475 0.00000 305 7.7840 0.00000 306 7.8204 0.00000 307 7.8853 0.00000 308 7.8917 0.00000 309 7.9073 0.00000 310 7.9414 0.00000 311 7.9781 0.00000 312 8.0230 0.00000 313 8.0266 0.00000 314 8.0869 0.00000 315 8.1116 0.00000 316 8.1280 0.00000 317 8.1327 0.00000 318 8.1766 0.00000 319 8.2073 0.00000 320 8.2695 0.00000 321 8.2802 0.00000 322 8.3059 0.00000 323 8.3082 0.00000 324 8.3981 0.00000 325 8.4064 0.00000 326 8.4244 0.00000 327 8.5009 0.00000 328 8.5289 0.00000 329 8.5618 0.00000 330 8.6643 0.00000 331 8.6706 0.00000 332 8.6755 0.00000 333 8.7129 0.00000 334 8.7424 0.00000 335 8.7449 0.00000 336 8.8172 0.00000 337 8.8249 0.00000 338 8.8513 0.00000 339 8.8769 0.00000 340 8.9418 0.00000 341 8.9453 0.00000 342 8.9790 0.00000 343 8.9877 0.00000 344 9.0389 0.00000 345 9.0630 0.00000 346 9.0958 0.00000 347 9.1326 0.00000 348 9.1833 0.00000 349 9.2300 0.00000 350 9.2308 0.00000 351 9.2537 0.00000 352 9.2570 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.126 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.126 -2.144 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.755 0.000 -0.000 -16.509 0.000 -0.000 -0.001 -0.002 0.000 -16.757 0.001 0.000 -16.510 0.001 -0.002 -0.002 -0.000 0.001 -16.758 -0.000 0.001 -16.511 -0.000 -0.000 -16.509 0.000 -0.000 -16.258 0.000 -0.000 -0.001 -0.001 0.000 -16.510 0.001 0.000 -16.259 0.001 -0.001 -0.002 -0.000 0.001 -16.511 -0.000 0.001 -16.261 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 -0.000 -0.002 -0.001 -0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.031 0.000 0.020 0.031 0.000 0.000 -0.000 -0.001 0.001 -0.006 0.218 0.000 0.095 0.038 0.000 -0.082 -0.021 0.000 0.000 0.003 0.000 -0.002 0.000 0.000 3.344 0.000 0.000 -1.317 0.000 0.000 0.033 0.015 0.000 0.000 0.000 -0.020 0.095 0.000 3.325 0.030 0.000 -1.315 -0.019 0.000 0.000 0.036 -0.015 -0.010 -0.031 0.038 0.000 0.030 3.173 0.000 -0.019 -1.176 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 -1.317 0.000 0.000 1.301 0.000 0.000 -0.025 -0.013 0.000 0.000 0.000 0.020 -0.082 0.000 -1.315 -0.019 0.000 1.314 0.008 0.000 0.000 -0.029 0.016 0.010 0.031 -0.021 0.000 -0.019 -1.176 0.000 0.008 1.188 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.033 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 -0.000 0.003 0.000 0.036 -0.024 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.015 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.010 0.000 0.000 0.010 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2986700 Edisp (eV): -12.59148 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.82734 1156.82734 1156.82734 Ewald -5229.46444 -8178.20837 -7479.63697 -0.00000 0.00000 421.65442 Hartree 5991.31131 3902.88267 4286.81100 -0.00001 -0.00001 287.80747 E(xc) -2509.81906 -2513.68647 -2512.01659 0.00014 0.00002 1.20263 Local -9047.04750 -4187.58542 -5132.28236 0.00177 0.00002 -683.74902 n-local -688.30931 -695.80087 -691.23210 -0.01472 0.00051 -1.02031 augment 157.47606 168.52760 158.38470 -0.00188 0.00020 -1.06022 Kinetic 10182.39354 10361.51005 10227.03233 0.06220 -0.00039 -25.38399 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87517 -14.46451 -13.72791 -0.00000 0.00000 0.39086 ------------------------------------------------------------------------------------- Total -0.50723 0.00201 0.15944 0.00000 0.00000 -0.15818 in kB -0.54446 0.00216 0.17114 0.00000 0.00000 -0.16978 external pressure = -0.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.65 direct lattice vectors reciprocal lattice vectors 19.670362499 0.000000000 -0.075030840 0.050855238 -0.062301016 0.004544343 9.835181249 8.025551257 -0.037515420 0.000000000 0.124602033 0.000000000 -0.845186972 0.000000000 9.458394456 0.000403421 0.000000000 0.105762238 length of vectors 19.670505597 12.694158916 9.496081650 0.080550127 0.124602033 0.105763007 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.170E-05 0.542E+02 0.130E+03 0.732E-11 -.548E+02 0.732E+00 0.000E+00 0.558E+00 -.432E-02 0.187E-06 -.447E-03 0.131E+03 -.170E-05 -.542E+02 -.130E+03 -.122E-10 0.548E+02 -.732E+00 0.000E+00 -.558E+00 0.432E-02 -.187E-06 0.447E-03 -.133E+03 0.279E-06 0.510E+02 0.132E+03 0.581E-12 -.515E+02 0.111E+01 0.000E+00 0.485E+00 -.135E-02 -.395E-06 -.318E-02 0.133E+03 -.279E-06 -.510E+02 -.132E+03 0.778E-12 0.515E+02 -.111E+01 0.000E+00 -.485E+00 0.135E-02 0.395E-06 0.318E-02 -.324E+02 -.768E+02 -.637E+02 0.319E+02 0.762E+02 0.644E+02 0.402E+00 0.603E+00 -.591E+00 -.345E-02 -.140E-03 0.128E-02 0.324E+02 -.768E+02 0.637E+02 -.319E+02 0.762E+02 -.644E+02 -.402E+00 0.603E+00 0.591E+00 0.345E-02 -.140E-03 -.128E-02 0.324E+02 0.768E+02 0.637E+02 -.319E+02 -.762E+02 -.644E+02 -.402E+00 -.603E+00 0.591E+00 0.345E-02 0.140E-03 -.128E-02 -.324E+02 0.768E+02 -.637E+02 0.319E+02 -.762E+02 0.644E+02 0.402E+00 -.603E+00 -.591E+00 -.345E-02 0.140E-03 0.128E-02 -.756E-12 0.392E-13 -.197E-11 0.705E-11 0.763E-11 -.723E-11 -.404E-27 0.000E+00 0.323E-26 0.383E-12 -.889E-13 -.194E-12 -.833E-14 0.129E-12 0.590E-13 -.636E-12 0.660E-13 -.687E-12 -.283E-26 0.000E+00 0.323E-26 -.284E-13 -.141E-13 -.351E-12 -.448E-13 -.751E-13 -.192E-13 0.732E-12 0.607E-12 -.340E-12 0.177E-27 0.000E+00 0.202E-27 -.589E-12 0.134E-14 0.315E-12 -.385E-12 -.317E-12 0.189E-11 0.145E-11 0.133E-12 0.512E-12 0.126E-27 0.000E+00 -.202E-27 -.207E-12 -.719E-12 -.633E-12 -.151E+01 0.512E+01 0.755E+01 0.145E+01 -.503E+01 -.831E+01 0.640E-01 -.633E-01 0.739E+00 0.178E-03 0.198E-03 -.261E-03 0.151E+01 0.512E+01 -.755E+01 -.145E+01 -.503E+01 0.831E+01 -.640E-01 -.633E-01 -.739E+00 -.178E-03 0.198E-03 0.261E-03 0.151E+01 -.512E+01 -.755E+01 -.145E+01 0.503E+01 0.831E+01 -.640E-01 0.633E-01 -.739E+00 -.178E-03 -.198E-03 0.261E-03 -.151E+01 -.512E+01 0.755E+01 0.145E+01 0.503E+01 -.831E+01 0.640E-01 0.633E-01 0.739E+00 0.178E-03 -.198E-03 -.261E-03 -.642E+02 -.691E+01 -.118E+01 0.634E+02 0.537E+01 0.251E+01 0.899E+00 0.154E+01 -.134E+01 -.295E-02 -.121E-02 -.133E-02 0.642E+02 -.691E+01 0.118E+01 -.634E+02 0.537E+01 -.251E+01 -.899E+00 0.154E+01 0.134E+01 0.295E-02 -.121E-02 0.133E-02 0.642E+02 0.691E+01 0.118E+01 -.634E+02 -.537E+01 -.251E+01 -.899E+00 -.154E+01 0.134E+01 0.295E-02 0.121E-02 0.133E-02 -.642E+02 0.691E+01 -.118E+01 0.634E+02 -.537E+01 0.251E+01 0.899E+00 -.154E+01 -.134E+01 -.295E-02 0.121E-02 -.133E-02 0.394E+02 0.609E+01 0.712E+01 -.416E+02 -.597E+01 -.645E+01 0.208E+01 -.130E+00 -.696E+00 0.461E-02 0.650E-03 0.135E-03 -.394E+02 0.609E+01 -.712E+01 0.416E+02 -.597E+01 0.645E+01 -.208E+01 -.130E+00 0.696E+00 -.462E-02 0.650E-03 -.135E-03 -.394E+02 -.609E+01 -.712E+01 0.416E+02 0.597E+01 0.645E+01 -.208E+01 0.130E+00 0.696E+00 -.461E-02 -.650E-03 -.135E-03 0.394E+02 -.609E+01 0.712E+01 -.416E+02 0.597E+01 -.645E+01 0.208E+01 0.130E+00 -.696E+00 0.462E-02 -.650E-03 0.135E-03 0.282E+02 -.451E-05 -.574E+02 -.287E+02 -.391E-11 0.576E+02 0.491E+00 -.542E-19 -.252E+00 0.381E-03 -.365E-06 -.290E-02 -.282E+02 0.451E-05 0.574E+02 0.287E+02 0.390E-11 -.576E+02 -.491E+00 0.542E-19 0.252E+00 -.381E-03 0.365E-06 0.290E-02 0.148E+02 -.189E-05 0.830E+02 -.149E+02 -.129E-11 -.836E+02 0.115E+00 0.000E+00 0.612E+00 -.508E-02 -.127E-06 -.330E-02 -.148E+02 0.189E-05 -.830E+02 0.149E+02 0.969E-12 0.836E+02 -.115E+00 0.000E+00 -.612E+00 0.508E-02 0.127E-06 0.330E-02 0.226E+02 -.831E+02 0.315E+02 -.228E+02 0.833E+02 -.319E+02 0.270E+00 -.169E+00 0.394E+00 -.382E-02 -.197E-03 0.131E-02 -.226E+02 -.831E+02 -.315E+02 0.228E+02 0.833E+02 0.319E+02 -.270E+00 -.169E+00 -.394E+00 0.382E-02 -.197E-03 -.131E-02 -.226E+02 0.831E+02 -.315E+02 0.228E+02 -.833E+02 0.319E+02 -.270E+00 0.169E+00 -.394E+00 0.382E-02 0.197E-03 -.131E-02 0.226E+02 0.831E+02 0.315E+02 -.228E+02 -.833E+02 -.319E+02 0.270E+00 0.169E+00 0.394E+00 -.382E-02 0.197E-03 0.131E-02 0.310E+02 -.205E+03 0.101E+03 -.411E+02 0.240E+03 -.121E+03 0.102E+02 -.349E+02 0.197E+02 -.350E-02 0.181E-02 0.517E-03 -.310E+02 -.205E+03 -.101E+03 0.411E+02 0.240E+03 0.121E+03 -.102E+02 -.349E+02 -.197E+02 0.350E-02 0.181E-02 -.517E-03 -.310E+02 0.205E+03 -.101E+03 0.411E+02 -.240E+03 0.121E+03 -.102E+02 0.349E+02 -.197E+02 0.350E-02 -.181E-02 -.517E-03 0.310E+02 0.205E+03 0.101E+03 -.411E+02 -.240E+03 -.121E+03 0.102E+02 0.349E+02 0.197E+02 -.350E-02 -.181E-02 0.517E-03 -.332E+01 0.218E+03 0.126E+03 -.630E+01 -.252E+03 -.149E+03 0.963E+01 0.346E+02 0.225E+02 -.615E-03 0.869E-03 0.644E-03 0.332E+01 0.218E+03 -.126E+03 0.630E+01 -.252E+03 0.149E+03 -.963E+01 0.346E+02 -.225E+02 0.615E-03 0.868E-03 -.644E-03 0.332E+01 -.218E+03 -.126E+03 0.630E+01 0.252E+03 0.149E+03 -.963E+01 -.346E+02 -.225E+02 0.615E-03 -.869E-03 -.644E-03 -.332E+01 -.218E+03 0.126E+03 -.630E+01 0.252E+03 -.149E+03 0.963E+01 -.346E+02 0.225E+02 -.615E-03 -.868E-03 0.644E-03 0.276E+02 -.733E+01 -.250E+03 -.420E+02 0.737E+01 0.292E+03 0.145E+02 -.448E-01 -.421E+02 -.187E-02 -.138E-02 -.210E-02 -.276E+02 -.733E+01 0.250E+03 0.420E+02 0.737E+01 -.292E+03 -.145E+02 -.448E-01 0.421E+02 0.187E-02 -.138E-02 0.210E-02 -.276E+02 0.733E+01 0.250E+03 0.420E+02 -.737E+01 -.292E+03 -.145E+02 0.448E-01 0.421E+02 0.187E-02 0.138E-02 0.210E-02 0.276E+02 0.733E+01 -.250E+03 -.420E+02 -.737E+01 0.292E+03 0.145E+02 0.448E-01 -.421E+02 -.187E-02 0.138E-02 -.210E-02 -.188E+02 -.205E+03 0.112E+03 0.108E+02 0.239E+03 -.131E+03 0.802E+01 -.340E+02 0.182E+02 -.278E-02 0.939E-03 -.254E-02 0.188E+02 -.205E+03 -.112E+03 -.108E+02 0.239E+03 0.131E+03 -.802E+01 -.340E+02 -.182E+02 0.278E-02 0.939E-03 0.254E-02 0.188E+02 0.205E+03 -.112E+03 -.108E+02 -.239E+03 0.131E+03 -.802E+01 0.340E+02 -.182E+02 0.278E-02 -.939E-03 0.254E-02 -.188E+02 0.205E+03 0.112E+03 0.108E+02 -.239E+03 -.131E+03 0.802E+01 0.340E+02 0.182E+02 -.278E-02 -.939E-03 -.254E-02 0.243E+02 0.199E+03 0.107E+03 -.352E+02 -.233E+03 -.126E+03 0.110E+02 0.343E+02 0.182E+02 -.324E-02 -.304E-02 -.123E-02 -.243E+02 0.199E+03 -.107E+03 0.352E+02 -.233E+03 0.126E+03 -.110E+02 0.343E+02 -.182E+02 0.324E-02 -.304E-02 0.123E-02 -.243E+02 -.199E+03 -.107E+03 0.352E+02 0.233E+03 0.126E+03 -.110E+02 -.343E+02 -.182E+02 0.324E-02 0.304E-02 0.123E-02 0.243E+02 -.199E+03 0.107E+03 -.352E+02 0.233E+03 -.126E+03 0.110E+02 -.343E+02 0.182E+02 -.324E-02 0.304E-02 -.123E-02 0.390E+02 0.447E+01 -.212E+03 -.505E+02 -.263E+01 0.250E+03 0.116E+02 -.183E+01 -.379E+02 -.680E-02 0.256E-03 0.708E-03 -.390E+02 0.447E+01 0.212E+03 0.505E+02 -.263E+01 -.250E+03 -.116E+02 -.183E+01 0.379E+02 0.680E-02 0.256E-03 -.709E-03 -.390E+02 -.447E+01 0.212E+03 0.505E+02 0.263E+01 -.250E+03 -.116E+02 0.183E+01 0.379E+02 0.680E-02 -.256E-03 -.708E-03 0.390E+02 -.447E+01 -.212E+03 -.505E+02 0.263E+01 0.250E+03 0.116E+02 0.183E+01 -.379E+02 -.680E-02 -.256E-03 0.709E-03 -.252E+03 -.481E+02 -.872E+01 0.292E+03 0.541E+02 0.118E+02 -.408E+02 -.596E+01 -.310E+01 -.269E-02 -.996E-05 -.207E-02 0.252E+03 -.481E+02 0.872E+01 -.292E+03 0.541E+02 -.118E+02 0.408E+02 -.596E+01 0.310E+01 0.269E-02 -.103E-04 0.207E-02 0.252E+03 0.481E+02 0.872E+01 -.292E+03 -.541E+02 -.118E+02 0.408E+02 0.596E+01 0.310E+01 0.269E-02 0.996E-05 0.207E-02 -.252E+03 0.481E+02 -.872E+01 0.292E+03 -.541E+02 0.118E+02 -.408E+02 0.596E+01 -.310E+01 -.269E-02 0.103E-04 -.207E-02 -.265E+03 0.182E+02 0.196E+01 0.311E+03 -.187E+02 -.121E+01 -.466E+02 0.519E+00 -.783E+00 0.266E-02 0.539E-03 0.788E-03 0.265E+03 0.182E+02 -.196E+01 -.311E+03 -.187E+02 0.121E+01 0.466E+02 0.519E+00 0.783E+00 -.266E-02 0.538E-03 -.788E-03 0.265E+03 -.182E+02 -.196E+01 -.311E+03 0.187E+02 0.121E+01 0.466E+02 -.519E+00 0.783E+00 -.266E-02 -.539E-03 -.788E-03 -.265E+03 -.182E+02 0.196E+01 0.311E+03 0.187E+02 -.121E+01 -.466E+02 -.519E+00 -.783E+00 0.266E-02 -.538E-03 0.788E-03 -.722E-01 -.440E-07 -.114E+03 -.109E+02 -.141E-11 0.796E+02 0.111E+02 0.000E+00 0.346E+02 -.144E-01 -.842E-06 0.280E-02 0.722E-01 0.440E-07 0.114E+03 0.109E+02 0.177E-11 -.796E+02 -.111E+02 0.000E+00 -.346E+02 0.144E-01 0.842E-06 -.280E-02 0.346E+01 0.479E-05 -.118E+03 -.903E+01 0.513E-11 0.848E+02 0.555E+01 0.000E+00 0.327E+02 -.196E-02 0.856E-07 0.293E-02 -.346E+01 -.479E-05 0.118E+03 0.903E+01 0.316E-11 -.848E+02 -.555E+01 0.000E+00 -.327E+02 0.196E-02 -.856E-07 -.293E-02 0.199E+02 0.562E+02 0.227E+00 -.223E+02 -.242E+02 -.113E+02 0.248E+01 -.321E+02 0.111E+02 -.445E-02 0.120E-02 0.126E-02 -.199E+02 0.562E+02 -.227E+00 0.223E+02 -.242E+02 0.113E+02 -.248E+01 -.321E+02 -.111E+02 0.445E-02 0.120E-02 -.126E-02 -.199E+02 -.562E+02 -.227E+00 0.223E+02 0.242E+02 0.113E+02 -.248E+01 0.321E+02 -.111E+02 0.445E-02 -.120E-02 -.126E-02 0.199E+02 -.562E+02 0.227E+00 -.223E+02 0.242E+02 -.113E+02 0.248E+01 0.321E+02 0.111E+02 -.445E-02 -.120E-02 0.126E-02 0.169E+02 -.107E+03 0.156E+03 -.519E+02 0.100E+03 -.174E+03 0.349E+02 0.734E+01 0.185E+02 -.317E-02 -.279E-02 -.650E-02 -.169E+02 -.107E+03 -.156E+03 0.519E+02 0.100E+03 0.174E+03 -.349E+02 0.734E+01 -.185E+02 0.317E-02 -.279E-02 0.650E-02 -.169E+02 0.107E+03 -.156E+03 0.519E+02 -.100E+03 0.174E+03 -.349E+02 -.734E+01 -.185E+02 0.317E-02 0.279E-02 0.650E-02 0.169E+02 0.107E+03 0.156E+03 -.519E+02 -.100E+03 -.174E+03 0.349E+02 -.734E+01 0.185E+02 -.317E-02 0.279E-02 -.650E-02 0.216E+02 0.145E+03 0.216E+02 -.545E+02 -.136E+03 -.754E+01 0.329E+02 -.857E+01 -.141E+02 0.330E-03 0.282E-02 -.444E-02 -.216E+02 0.145E+03 -.216E+02 0.545E+02 -.136E+03 0.754E+01 -.329E+02 -.857E+01 0.141E+02 -.331E-03 0.282E-02 0.444E-02 -.216E+02 -.145E+03 -.216E+02 0.545E+02 0.136E+03 0.754E+01 -.329E+02 0.857E+01 0.141E+02 -.330E-03 -.282E-02 0.444E-02 0.216E+02 -.145E+03 0.216E+02 -.545E+02 0.136E+03 -.754E+01 0.329E+02 0.857E+01 -.141E+02 0.331E-03 -.282E-02 -.444E-02 -.193E+02 0.379E+02 -.277E+02 0.399E+02 -.158E+02 0.400E+02 -.206E+02 -.221E+02 -.123E+02 -.293E-02 0.308E-03 0.104E-02 0.193E+02 0.379E+02 0.277E+02 -.399E+02 -.158E+02 -.400E+02 0.206E+02 -.221E+02 0.123E+02 0.293E-02 0.308E-03 -.104E-02 0.193E+02 -.379E+02 0.277E+02 -.399E+02 0.158E+02 -.400E+02 0.206E+02 0.221E+02 0.123E+02 0.293E-02 -.308E-03 -.104E-02 -.193E+02 -.379E+02 -.277E+02 0.399E+02 0.158E+02 0.400E+02 -.206E+02 0.221E+02 -.123E+02 -.293E-02 -.308E-03 0.104E-02 0.293E+02 0.191E-04 -.510E+02 -.576E+02 -.176E-11 0.281E+02 0.284E+02 0.271E-19 0.228E+02 -.754E-02 0.149E-06 0.711E-02 -.293E+02 -.191E-04 0.510E+02 0.576E+02 0.198E-11 -.281E+02 -.284E+02 -.271E-19 -.228E+02 0.754E-02 -.149E-06 -.711E-02 -.696E+02 -.277E-05 -.431E+02 0.774E+02 -.536E-12 0.452E+02 -.777E+01 0.000E+00 -.213E+01 -.877E-03 -.199E-06 0.145E-03 0.696E+02 0.277E-05 0.431E+02 -.774E+02 0.585E-12 -.452E+02 0.777E+01 0.000E+00 0.213E+01 0.877E-03 0.199E-06 -.145E-03 0.393E+02 0.126E-06 -.854E+02 -.440E+02 -.145E-12 0.924E+02 0.480E+01 0.000E+00 -.695E+01 -.254E-03 -.570E-07 -.283E-03 -.393E+02 -.126E-06 0.854E+02 0.440E+02 0.167E-12 -.924E+02 -.480E+01 0.000E+00 0.695E+01 0.254E-03 0.570E-07 0.283E-03 -.545E+02 0.406E-05 -.383E+02 0.614E+02 0.133E-12 0.409E+02 -.691E+01 0.000E+00 -.255E+01 -.406E-03 0.322E-07 0.411E-03 0.545E+02 -.406E-05 0.383E+02 -.614E+02 0.186E-12 -.409E+02 0.691E+01 0.000E+00 0.255E+01 0.406E-03 -.322E-07 -.411E-03 0.465E+02 -.161E-06 -.919E+02 -.515E+02 0.269E-13 0.987E+02 0.499E+01 0.000E+00 -.679E+01 -.473E-03 0.131E-08 0.855E-03 -.465E+02 0.161E-06 0.919E+02 0.515E+02 0.601E-12 -.987E+02 -.499E+01 0.000E+00 0.679E+01 0.473E-03 -.131E-08 -.855E-03 -.357E+02 0.281E+02 -.484E+02 0.400E+02 -.301E+02 0.535E+02 -.433E+01 0.195E+01 -.509E+01 -.212E-03 0.211E-04 -.522E-04 0.357E+02 0.281E+02 0.484E+02 -.400E+02 -.301E+02 -.535E+02 0.433E+01 0.195E+01 0.509E+01 0.212E-03 0.212E-04 0.521E-04 0.357E+02 -.281E+02 0.484E+02 -.400E+02 0.301E+02 -.535E+02 0.433E+01 -.195E+01 0.509E+01 0.212E-03 -.211E-04 0.522E-04 -.357E+02 -.281E+02 -.484E+02 0.400E+02 0.301E+02 0.535E+02 -.433E+01 -.195E+01 -.509E+01 -.212E-03 -.212E-04 -.521E-04 0.432E+02 0.661E+02 0.174E+02 -.478E+02 -.722E+02 -.190E+02 0.464E+01 0.607E+01 0.159E+01 -.468E-03 0.259E-03 0.994E-04 -.432E+02 0.661E+02 -.174E+02 0.478E+02 -.722E+02 0.190E+02 -.464E+01 0.607E+01 -.159E+01 0.468E-03 0.259E-03 -.994E-04 -.432E+02 -.661E+02 -.174E+02 0.478E+02 0.722E+02 0.190E+02 -.464E+01 -.607E+01 -.159E+01 0.468E-03 -.259E-03 -.994E-04 0.432E+02 -.661E+02 0.174E+02 -.478E+02 0.722E+02 -.190E+02 0.464E+01 -.607E+01 0.159E+01 -.468E-03 -.259E-03 0.994E-04 -.629E+02 -.191E+02 0.459E+02 0.700E+02 0.188E+02 -.494E+02 -.700E+01 0.318E+00 0.351E+01 -.129E-02 0.679E-04 -.239E-03 0.629E+02 -.191E+02 -.459E+02 -.700E+02 0.188E+02 0.494E+02 0.700E+01 0.318E+00 -.351E+01 0.129E-02 0.679E-04 0.239E-03 0.629E+02 0.191E+02 -.459E+02 -.700E+02 -.188E+02 0.494E+02 0.700E+01 -.318E+00 -.351E+01 0.129E-02 -.679E-04 0.239E-03 -.629E+02 0.191E+02 0.459E+02 0.700E+02 -.188E+02 -.494E+02 -.700E+01 -.318E+00 0.351E+01 -.129E-02 -.679E-04 -.239E-03 -.185E+02 -.466E+02 -.232E+02 0.197E+02 0.502E+02 0.300E+02 -.119E+01 -.366E+01 -.687E+01 -.460E-03 -.901E-04 -.643E-03 0.185E+02 -.466E+02 0.232E+02 -.197E+02 0.502E+02 -.300E+02 0.119E+01 -.366E+01 0.687E+01 0.460E-03 -.901E-04 0.643E-03 0.185E+02 0.466E+02 0.232E+02 -.197E+02 -.502E+02 -.300E+02 0.119E+01 0.366E+01 0.687E+01 0.460E-03 0.901E-04 0.643E-03 -.185E+02 0.466E+02 -.232E+02 0.197E+02 -.502E+02 0.300E+02 -.119E+01 0.366E+01 -.687E+01 -.460E-03 0.901E-04 -.643E-03 -.330E+02 0.153E+02 0.587E+02 0.361E+02 -.126E+02 -.656E+02 -.309E+01 -.268E+01 0.697E+01 -.480E-03 -.361E-04 -.246E-04 0.330E+02 0.153E+02 -.587E+02 -.361E+02 -.126E+02 0.656E+02 0.309E+01 -.268E+01 -.697E+01 0.479E-03 -.361E-04 0.247E-04 0.330E+02 -.153E+02 -.587E+02 -.361E+02 0.126E+02 0.656E+02 0.309E+01 0.268E+01 -.697E+01 0.480E-03 0.361E-04 0.246E-04 -.330E+02 -.153E+02 0.587E+02 0.361E+02 0.126E+02 -.656E+02 -.309E+01 0.268E+01 0.697E+01 -.479E-03 0.361E-04 -.247E-04 -.424E+02 0.681E+02 -.119E+02 0.470E+02 -.740E+02 0.147E+02 -.460E+01 0.598E+01 -.279E+01 -.362E-03 -.144E-03 -.175E-03 0.424E+02 0.681E+02 0.119E+02 -.470E+02 -.740E+02 -.147E+02 0.460E+01 0.598E+01 0.279E+01 0.362E-03 -.144E-03 0.175E-03 0.424E+02 -.681E+02 0.119E+02 -.470E+02 0.740E+02 -.147E+02 0.460E+01 -.598E+01 0.279E+01 0.362E-03 0.144E-03 0.175E-03 -.424E+02 -.681E+02 -.119E+02 0.470E+02 0.740E+02 0.147E+02 -.460E+01 -.598E+01 -.279E+01 -.362E-03 0.144E-03 -.175E-03 -.151E+01 0.807E+02 -.492E+01 0.208E+01 -.883E+02 0.458E+01 -.607E+00 0.764E+01 0.322E+00 -.331E-03 0.308E-04 0.629E-04 0.151E+01 0.807E+02 0.492E+01 -.208E+01 -.883E+02 -.458E+01 0.607E+00 0.764E+01 -.322E+00 0.331E-03 0.308E-04 -.628E-04 0.151E+01 -.807E+02 0.492E+01 -.208E+01 0.883E+02 -.458E+01 0.607E+00 -.764E+01 -.322E+00 0.331E-03 -.308E-04 -.629E-04 -.151E+01 -.807E+02 -.492E+01 0.208E+01 0.883E+02 0.458E+01 -.607E+00 -.764E+01 0.322E+00 -.331E-03 -.308E-04 0.628E-04 0.429E+02 -.983E+01 0.220E+02 -.494E+02 0.115E+02 -.260E+02 0.646E+01 -.169E+01 0.395E+01 -.960E-03 0.167E-03 -.147E-03 -.429E+02 -.983E+01 -.220E+02 0.494E+02 0.115E+02 0.260E+02 -.646E+01 -.169E+01 -.395E+01 0.960E-03 0.167E-03 0.147E-03 -.429E+02 0.983E+01 -.220E+02 0.494E+02 -.115E+02 0.260E+02 -.646E+01 0.169E+01 -.395E+01 0.960E-03 -.167E-03 0.147E-03 0.429E+02 0.983E+01 0.220E+02 -.494E+02 -.115E+02 -.260E+02 0.646E+01 0.169E+01 0.395E+01 -.960E-03 -.167E-03 -.147E-03 -.595E+02 0.557E-05 0.175E+02 0.665E+02 0.299E-12 -.201E+02 -.698E+01 -.169E-20 0.259E+01 -.383E-03 0.598E-07 0.270E-03 0.595E+02 -.557E-05 -.175E+02 -.665E+02 -.350E-12 0.201E+02 0.698E+01 0.169E-20 -.259E+01 0.383E-03 -.598E-07 -.270E-03 0.133E+02 0.138E-05 -.798E+02 -.137E+02 0.161E-12 0.879E+02 0.433E+00 0.000E+00 -.810E+01 -.842E-03 0.233E-07 -.271E-03 -.133E+02 -.138E-05 0.798E+02 0.137E+02 0.581E-12 -.879E+02 -.433E+00 0.000E+00 0.810E+01 0.842E-03 -.233E-07 0.271E-03 ----------------------------------------------------------------------------------------------- -.129E-09 0.725E-10 0.136E-09 -.218E-12 -.695E-13 0.242E-12 -.983E-14 -.144E-13 -.195E-13 0.170E-10 -.279E-10 -.374E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34849 0.00000 3.86185 -0.000043 -0.000000 0.011966 5.47668 0.00000 5.52152 0.000043 -0.000000 -0.011966 2.97438 0.00000 8.95621 0.004157 -0.000000 0.006397 15.85079 0.00000 0.42716 -0.004157 -0.000000 -0.006397 22.79861 4.93257 7.87115 -0.000974 0.005303 0.001286 15.69692 4.93257 1.43718 0.000974 0.005303 -0.001286 5.86174 3.09298 1.47470 0.000974 -0.005303 -0.001286 12.96343 3.09298 7.90867 -0.000974 -0.005303 0.001286 9.41259 0.00000 4.69168 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.49500 4.01278 4.71044 -0.000000 -0.000000 -0.000000 14.33018 4.01278 4.67292 -0.000000 -0.000000 -0.000000 19.45989 3.99440 2.21572 0.007882 0.006280 0.006360 19.03565 3.99440 7.09261 -0.007882 0.006280 -0.006360 9.20047 4.03116 7.13013 -0.007882 -0.006280 -0.006360 9.62471 4.03116 2.25324 0.007882 -0.006280 0.006360 21.12152 5.31831 4.81570 0.019171 -0.004872 -0.001490 17.37402 5.31831 4.49263 -0.019171 -0.004872 0.001490 7.53884 2.70724 4.53015 -0.019171 0.004872 0.001490 11.28634 2.70724 4.85322 0.019171 0.004872 -0.001490 16.89326 2.73361 9.23192 -0.049058 -0.010715 -0.016600 21.60227 2.73361 0.07641 0.049058 -0.010715 0.016600 11.76709 5.29194 0.11393 0.049058 0.010715 0.016600 7.05808 5.29194 9.26944 -0.049058 0.010715 -0.016600 3.74877 0.00000 2.72883 0.002881 -0.000000 -0.008851 15.07641 0.00000 6.65453 -0.002881 -0.000000 0.008851 2.14018 0.00000 5.96699 0.000788 -0.000000 -0.013660 16.68500 0.00000 3.41637 -0.000788 -0.000000 0.013660 23.16070 6.25446 1.15678 -0.001877 -0.006990 0.009488 15.33484 6.25446 8.15155 0.001877 -0.006990 -0.009488 5.49965 1.77109 8.18907 0.001877 0.006990 -0.009488 13.32552 1.77109 1.19429 -0.001877 0.006990 0.009488 20.27985 3.84475 8.66668 -0.002219 -0.006986 -0.006436 18.21568 3.84475 0.64165 0.002219 -0.006986 0.006436 8.38050 4.18080 0.67916 0.002219 0.006986 0.006436 10.44467 4.18080 8.70420 -0.002219 0.006986 -0.006436 20.67694 4.18318 3.96522 -0.012693 -0.024951 -0.035576 17.81860 4.18318 5.34311 0.012693 -0.024951 0.035576 7.98342 3.84237 5.38063 0.012693 0.024951 0.035576 10.84175 3.84237 4.00273 -0.012693 0.024951 -0.035576 20.55709 5.18081 6.16887 -0.006461 0.013029 0.030779 17.93844 5.18081 3.13946 0.006461 0.013029 -0.030779 8.10326 2.84474 3.17698 0.006461 -0.013029 -0.030779 10.72191 2.84474 6.20639 -0.006461 -0.013029 0.030779 20.68832 6.61120 4.18605 0.003936 -0.008129 -0.001826 17.80722 6.61120 5.12229 -0.003936 -0.008129 0.001826 7.97204 1.41436 5.15980 -0.003936 0.008129 0.001826 10.85313 1.41436 4.22356 0.003936 0.008129 -0.001826 20.25392 1.43387 9.00283 0.009482 0.014913 -0.001464 18.24161 1.43387 0.30550 -0.009482 0.014913 0.001464 8.40643 6.59168 0.34302 -0.009482 -0.014913 0.001464 10.41874 6.59168 9.04035 0.009482 -0.014913 -0.001464 21.07920 2.96174 1.46440 0.000841 -0.003027 -0.000710 17.41634 2.96174 7.84394 -0.000841 -0.003027 0.000710 7.58116 5.06381 7.88145 -0.000841 0.003027 0.000710 11.24402 5.06381 1.50191 0.000841 0.003027 -0.000710 22.60796 5.36667 4.89521 0.008202 0.016060 -0.000462 15.88758 5.36667 4.41312 -0.008202 0.016060 0.000462 6.05240 2.65888 4.45064 -0.008202 -0.016060 0.000462 12.77278 2.65888 4.93272 0.008202 -0.016060 -0.000462 3.40575 2.71053 0.16956 -0.053251 -0.018549 -0.008832 15.41942 2.71053 9.21381 0.053251 -0.018549 0.008832 25.25460 5.31503 9.17629 0.053251 0.018549 0.008832 13.24093 5.31503 0.13204 -0.053251 0.018549 -0.008832 0.56627 0.00000 2.00787 0.014641 -0.000000 0.039849 18.25891 0.00000 7.37550 -0.014641 -0.000000 -0.039849 9.97180 0.00000 6.64812 -0.018139 -0.000000 0.001407 8.85338 0.00000 2.73524 0.018139 -0.000000 -0.001407 3.63453 2.74581 6.11548 -0.006859 -0.009088 0.009927 15.19064 2.74581 3.26789 0.006859 -0.009088 -0.009927 25.02582 5.27974 3.23037 0.006859 0.009088 -0.009927 13.46971 5.27974 6.07796 -0.006859 0.009088 0.009927 20.17965 5.82120 1.56516 -0.003839 0.010942 -0.004510 18.31588 5.82120 7.74318 0.003839 0.010942 0.004510 8.48070 2.20435 7.78069 0.003839 -0.010942 0.004510 10.34447 2.20435 1.60267 -0.003839 -0.010942 -0.004510 19.82026 2.39953 6.02938 -0.006884 -0.009826 0.003145 18.67528 2.39953 3.27895 0.006884 -0.009826 -0.003145 8.84010 5.62603 3.31647 0.006884 0.009826 -0.003145 9.98508 5.62603 6.06689 -0.006884 0.009826 0.003145 3.57552 3.00576 3.20437 -0.009356 0.002693 -0.002703 15.24966 3.00576 6.17900 0.009356 0.002693 0.002703 25.08484 5.01979 6.14148 0.009356 -0.002693 0.002703 13.41070 5.01979 3.16685 -0.009356 -0.002693 -0.002703 12.30743 0.00000 7.82514 0.001132 -0.000000 0.017632 6.51775 0.00000 1.55822 -0.001132 -0.000000 -0.017632 1.50818 0.00000 2.28766 -0.036012 -0.000000 -0.003332 17.31700 0.00000 7.09571 0.036012 -0.000000 0.003332 0.02782 0.00000 2.81620 0.015265 -0.000000 -0.022712 18.79735 0.00000 6.56716 -0.015265 -0.000000 0.022712 10.90347 0.00000 7.00923 -0.019632 -0.000000 0.001867 7.92171 0.00000 2.37414 0.019632 -0.000000 -0.001867 9.40093 0.00000 7.43498 0.015914 -0.000000 -0.007990 9.42424 0.00000 1.94838 -0.015914 -0.000000 0.007990 4.25557 2.44046 6.84895 -0.010186 0.006837 -0.008707 14.56960 2.44046 2.53442 0.010186 0.006837 0.008707 24.40478 5.58509 2.49690 0.010186 -0.006837 0.008707 14.09076 5.58509 6.81143 -0.010186 -0.006837 -0.008707 3.05912 1.96639 5.92247 0.012683 0.018096 0.001952 15.76606 1.96639 3.46089 -0.012683 0.018096 -0.001952 25.60124 6.05916 3.42338 -0.012683 -0.018096 -0.001952 12.89430 6.05916 5.88495 0.012683 -0.018096 0.001952 21.07360 5.78499 1.14422 0.004286 -0.001471 -0.015594 17.42194 5.78499 8.16411 -0.004286 -0.001471 0.015594 7.58676 2.24057 8.20162 -0.004286 0.001471 0.015594 11.23842 2.24057 1.18174 0.004286 0.001471 -0.015594 20.35115 6.27663 2.42467 0.001139 -0.005530 -0.006062 18.14439 6.27663 6.88367 -0.001139 -0.005530 0.006062 8.30920 1.74892 6.92118 -0.001139 0.005530 0.006062 10.51597 1.74892 2.46218 0.001139 0.005530 -0.006062 20.21647 2.71516 5.18589 0.001414 -0.001440 -0.007056 18.27907 2.71516 4.12244 -0.001414 -0.001440 0.007056 8.44389 5.31039 4.15996 -0.001414 0.001440 0.007056 10.38129 5.31039 5.22341 0.001414 0.001440 -0.007056 20.39868 1.67488 6.35484 -0.002360 0.012346 0.011156 18.09686 1.67488 2.95350 0.002360 0.012346 -0.011156 8.26167 6.35067 2.99101 0.002360 -0.012346 -0.011156 10.56350 6.35067 6.39235 -0.002360 -0.012346 0.011156 3.64595 2.01921 3.15703 -0.005052 -0.001692 -0.009430 15.17923 2.01921 6.22634 0.005052 -0.001692 0.009430 25.01441 6.00634 6.18882 0.005052 0.001692 0.009430 13.48113 6.00634 3.11951 -0.005052 0.001692 -0.009430 22.41776 3.20838 2.62190 0.012196 -0.010006 0.009407 16.07777 3.20838 6.68643 -0.012196 -0.010006 -0.009407 6.24259 4.81717 6.72394 -0.012196 0.010006 -0.009407 12.58258 4.81717 2.65942 0.012196 0.010006 0.009407 13.25030 0.00000 7.51025 -0.007065 -0.000000 0.002629 5.57488 0.00000 1.87311 0.007065 -0.000000 -0.002629 12.28604 0.00000 8.80673 0.004889 -0.000000 -0.002894 6.53913 0.00000 0.57663 -0.004889 -0.000000 0.002894 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3135835921 eV energy without entropy= -689.3135835921 energy(sigma->0) = -689.31358359 d Force = 0.3649480E-03[-0.174E-03, 0.904E-03] d Energy = 0.3490325E-03 0.159E-04 d Force = 0.2318665E+01[ 0.232E+01, 0.232E+01] d Ewald = 0.3141904E+01-0.823E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6923442E-03 (-0.7236883E-02) number of electron 560.0000012 magnetization augmentation part 35.1280477 magnetization free energy = -0.676721405909E+03 energy without entropy= -0.676721405909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.1348012E-03 (-0.1550861E-03) number of electron 560.0000012 magnetization augmentation part 35.1297211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9224 0.9224 free energy = -0.676721540710E+03 energy without entropy= -0.676721540710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.7167058E-05 (-0.2386096E-05) number of electron 560.0000012 magnetization augmentation part 35.1297211 magnetization free energy = -0.676721533543E+03 energy without entropy= -0.676721533543E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3745 2 -35.3745 3 -34.8616 4 -34.8616 5 -34.8092 6 -34.8092 7 -34.8092 8 -34.8092 9 -38.9898 10 -38.7690 11 -38.8945 12 -38.8945 13 -38.8549 14 -38.8549 15 -38.8549 16 -38.8549 17 -95.1097 18 -95.1097 19 -95.1097 20 -95.1097 21 -94.6085 22 -94.6086 23 -94.6085 24 -94.6086 25 -93.7787 26 -93.7787 27 -93.5346 28 -93.5346 29 -93.1171 30 -93.1171 31 -93.1171 32 -93.1171 33 -74.2195 34 -74.2195 35 -74.2195 36 -74.2195 37 -74.6690 38 -74.6690 39 -74.6690 40 -74.6690 41 -74.5562 42 -74.5562 43 -74.5562 44 -74.5562 45 -74.8038 46 -74.8038 47 -74.8038 48 -74.8038 49 -74.2348 50 -74.2348 51 -74.2348 52 -74.2348 53 -74.3050 54 -74.3050 55 -74.3050 56 -74.3050 57 -74.6864 58 -74.6864 59 -74.6864 60 -74.6864 61 -73.9523 62 -73.9523 63 -73.9523 64 -73.9523 65 -75.0063 66 -75.0063 67 -74.7748 68 -74.7748 69 -75.0724 70 -75.0724 71 -75.0724 72 -75.0724 73 -74.6761 74 -74.6761 75 -74.6761 76 -74.6761 77 -75.1076 78 -75.1076 79 -75.1076 80 -75.1076 81 -74.9307 82 -74.9307 83 -74.9307 84 -74.9307 85 -75.0317 86 -75.0317 87 -38.5295 88 -38.5295 89 -38.9661 90 -38.9661 91 -37.9306 92 -37.9306 93 -38.8337 94 -38.8337 95 -38.1373 96 -38.1373 97 -38.1373 98 -38.1373 99 -38.6601 100 -38.6602 101 -38.6601 102 -38.6602 103 -38.0601 104 -38.0601 105 -38.0601 106 -38.0601 107 -38.3183 108 -38.3183 109 -38.3183 110 -38.3183 111 -38.6665 112 -38.6665 113 -38.6665 114 -38.6665 115 -38.6636 116 -38.6636 117 -38.6636 118 -38.6636 119 -38.4278 120 -38.4278 121 -38.4278 122 -38.4278 123 -38.1669 124 -38.1669 125 -38.1669 126 -38.1669 127 -38.5005 128 -38.5005 129 -38.6932 130 -38.6932 E-fermi : -0.0540 XC(G=0): -8.6448 alpha+bet : -7.8933 Fermi energy: -0.0540109639 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0964 2.00000 2 -28.0964 2.00000 3 -27.6076 2.00000 4 -27.6075 2.00000 5 -27.5486 2.00000 6 -27.5484 2.00000 7 -27.5418 2.00000 8 -27.5417 2.00000 9 -23.5741 2.00000 10 -23.5640 2.00000 11 -23.4992 2.00000 12 -23.4956 2.00000 13 -23.0391 2.00000 14 -23.0340 2.00000 15 -22.9817 2.00000 16 -22.9772 2.00000 17 -19.9276 2.00000 18 -19.9063 2.00000 19 -19.8401 2.00000 20 -19.8275 2.00000 21 -19.7949 2.00000 22 -19.7943 2.00000 23 -19.7692 2.00000 24 -19.7247 2.00000 25 -19.6823 2.00000 26 -19.6777 2.00000 27 -19.6737 2.00000 28 -19.6289 2.00000 29 -19.6254 2.00000 30 -19.6172 2.00000 31 -19.5755 2.00000 32 -19.5747 2.00000 33 -19.5592 2.00000 34 -19.5517 2.00000 35 -19.5387 2.00000 36 -19.5048 2.00000 37 -19.3694 2.00000 38 -19.3502 2.00000 39 -19.3156 2.00000 40 -19.3116 2.00000 41 -19.2993 2.00000 42 -19.2954 2.00000 43 -19.2527 2.00000 44 -19.2449 2.00000 45 -19.2369 2.00000 46 -19.2344 2.00000 47 -19.2010 2.00000 48 -19.1881 2.00000 49 -19.1544 2.00000 50 -19.1405 2.00000 51 -18.9026 2.00000 52 -18.8589 2.00000 53 -18.8367 2.00000 54 -18.8197 2.00000 55 -18.8145 2.00000 56 -18.7970 2.00000 57 -18.7726 2.00000 58 -18.7723 2.00000 59 -18.7311 2.00000 60 -18.7200 2.00000 61 -18.6784 2.00000 62 -18.6649 2.00000 63 -13.4489 2.00000 64 -13.4478 2.00000 65 -13.1439 2.00000 66 -13.1412 2.00000 67 -12.8926 2.00000 68 -12.8894 2.00000 69 -12.7504 2.00000 70 -12.7479 2.00000 71 -11.6189 2.00000 72 -11.6185 2.00000 73 -11.5962 2.00000 74 -11.5938 2.00000 75 -11.5583 2.00000 76 -11.5581 2.00000 77 -11.1664 2.00000 78 -11.1591 2.00000 79 -11.1427 2.00000 80 -11.1369 2.00000 81 -11.1231 2.00000 82 -11.1217 2.00000 83 -11.1140 2.00000 84 -11.1041 2.00000 85 -11.0925 2.00000 86 -11.0878 2.00000 87 -11.0707 2.00000 88 -11.0673 2.00000 89 -11.0445 2.00000 90 -11.0413 2.00000 91 -11.0410 2.00000 92 -11.0390 2.00000 93 -11.0296 2.00000 94 -11.0280 2.00000 95 -9.5867 2.00000 96 -9.4009 2.00000 97 -9.3492 2.00000 98 -9.1742 2.00000 99 -8.9780 2.00000 100 -8.7429 2.00000 101 -8.7375 2.00000 102 -8.6166 2.00000 103 -8.0727 2.00000 104 -7.9910 2.00000 105 -7.7816 2.00000 106 -7.7575 2.00000 107 -7.7442 2.00000 108 -7.7401 2.00000 109 -7.6817 2.00000 110 -7.6701 2.00000 111 -7.5653 2.00000 112 -7.5612 2.00000 113 -7.5167 2.00000 114 -7.5023 2.00000 115 -7.4798 2.00000 116 -7.4689 2.00000 117 -7.4335 2.00000 118 -7.4235 2.00000 119 -7.3902 2.00000 120 -7.2809 2.00000 121 -7.2745 2.00000 122 -7.2382 2.00000 123 -7.1640 2.00000 124 -7.1281 2.00000 125 -7.0659 2.00000 126 -7.0130 2.00000 127 -6.9885 2.00000 128 -6.8355 2.00000 129 -6.8344 2.00000 130 -6.7350 2.00000 131 -6.6907 2.00000 132 -6.6731 2.00000 133 -6.6642 2.00000 134 -6.6115 2.00000 135 -6.5703 2.00000 136 -6.5578 2.00000 137 -6.4134 2.00000 138 -6.3514 2.00000 139 -6.2672 2.00000 140 -6.2569 2.00000 141 -6.2353 2.00000 142 -6.1121 2.00000 143 -6.1113 2.00000 144 -6.1051 2.00000 145 -5.8957 2.00000 146 -5.8862 2.00000 147 -5.7097 2.00000 148 -5.6727 2.00000 149 -5.4320 2.00000 150 -5.3858 2.00000 151 -5.2186 2.00000 152 -5.1826 2.00000 153 -5.0158 2.00000 154 -4.9441 2.00000 155 -4.9377 2.00000 156 -4.8072 2.00000 157 -4.8063 2.00000 158 -4.7627 2.00000 159 -4.6576 2.00000 160 -4.6449 2.00000 161 -4.6206 2.00000 162 -4.5579 2.00000 163 -4.5099 2.00000 164 -4.4780 2.00000 165 -4.3533 2.00000 166 -4.3404 2.00000 167 -4.1516 2.00000 168 -4.1325 2.00000 169 -3.8962 2.00000 170 -3.8013 2.00000 171 -3.7916 2.00000 172 -3.7799 2.00000 173 -3.6966 2.00000 174 -3.6728 2.00000 175 -3.6034 2.00000 176 -3.5451 2.00000 177 -3.4924 2.00000 178 -3.4584 2.00000 179 -3.4564 2.00000 180 -3.3905 2.00000 181 -3.3316 2.00000 182 -3.2818 2.00000 183 -3.2670 2.00000 184 -3.2405 2.00000 185 -3.2281 2.00000 186 -3.2190 2.00000 187 -3.1814 2.00000 188 -3.1667 2.00000 189 -3.0940 2.00000 190 -3.0924 2.00000 191 -3.0920 2.00000 192 -3.0156 2.00000 193 -2.9493 2.00000 194 -2.9454 2.00000 195 -2.8772 2.00000 196 -2.8497 2.00000 197 -2.8347 2.00000 198 -2.8116 2.00000 199 -2.7734 2.00000 200 -2.7413 2.00000 201 -2.7309 2.00000 202 -2.7093 2.00000 203 -2.5568 2.00000 204 -2.5109 2.00000 205 -2.5102 2.00000 206 -2.4802 2.00000 207 -2.4761 2.00000 208 -2.4640 2.00000 209 -2.3743 2.00000 210 -2.3405 2.00000 211 -2.3324 2.00000 212 -2.3253 2.00000 213 -2.2775 2.00000 214 -2.2482 2.00000 215 -2.2395 2.00000 216 -2.2026 2.00000 217 -2.1499 2.00000 218 -2.1087 2.00000 219 -1.9937 2.00000 220 -1.9657 2.00000 221 -1.9416 2.00000 222 -1.8945 2.00000 223 -1.8154 2.00000 224 -1.8130 2.00000 225 -1.7883 2.00000 226 -1.7840 2.00000 227 -1.7511 2.00000 228 -1.6542 2.00000 229 -1.6447 2.00000 230 -1.6372 2.00000 231 -1.5743 2.00000 232 -1.5724 2.00000 233 -1.5426 2.00000 234 -1.5272 2.00000 235 -1.4301 2.00000 236 -1.4248 2.00000 237 -1.4005 2.00000 238 -1.3913 2.00000 239 -1.3653 2.00000 240 -1.3383 2.00000 241 -1.3269 2.00000 242 -1.3063 2.00000 243 -1.2987 2.00000 244 -1.2865 2.00000 245 -1.2393 2.00000 246 -1.2288 2.00000 247 -1.2169 2.00000 248 -1.1891 2.00000 249 -1.1673 2.00000 250 -1.1428 2.00000 251 -1.0960 2.00000 252 -1.0710 2.00000 253 -1.0698 2.00000 254 -1.0656 2.00000 255 -1.0285 2.00000 256 -0.9847 2.00000 257 -0.9717 2.00000 258 -0.9361 2.00000 259 -0.9282 2.00000 260 -0.9146 2.00000 261 -0.8886 2.00000 262 -0.8852 2.00000 263 -0.8809 2.00000 264 -0.8723 2.00000 265 -0.8417 2.00000 266 -0.8317 2.00000 267 -0.7692 2.00000 268 -0.7304 2.00000 269 -0.7045 2.00000 270 -0.6550 2.00000 271 -0.6423 2.00000 272 -0.6339 2.00000 273 -0.6185 2.00000 274 -0.6094 2.00000 275 -0.5703 2.00000 276 -0.5472 2.00000 277 -0.4652 2.00000 278 -0.4639 2.00000 279 -0.3609 2.00000 280 -0.3261 2.00000 281 4.6492 0.00000 282 5.7690 0.00000 283 5.9328 0.00000 284 6.3757 0.00000 285 6.4050 0.00000 286 6.5392 0.00000 287 6.5396 0.00000 288 6.6693 0.00000 289 6.8380 0.00000 290 6.8816 0.00000 291 7.0867 0.00000 292 7.1381 0.00000 293 7.1798 0.00000 294 7.2373 0.00000 295 7.2770 0.00000 296 7.3229 0.00000 297 7.3637 0.00000 298 7.3967 0.00000 299 7.6469 0.00000 300 7.6992 0.00000 301 7.7271 0.00000 302 7.7360 0.00000 303 7.7396 0.00000 304 7.7658 0.00000 305 7.7907 0.00000 306 7.8570 0.00000 307 7.8869 0.00000 308 7.9103 0.00000 309 7.9179 0.00000 310 7.9473 0.00000 311 7.9661 0.00000 312 7.9778 0.00000 313 8.0049 0.00000 314 8.0536 0.00000 315 8.1049 0.00000 316 8.1200 0.00000 317 8.1214 0.00000 318 8.1760 0.00000 319 8.1887 0.00000 320 8.2035 0.00000 321 8.2522 0.00000 322 8.2877 0.00000 323 8.3134 0.00000 324 8.4251 0.00000 325 8.4328 0.00000 326 8.4366 0.00000 327 8.4405 0.00000 328 8.4410 0.00000 329 8.5343 0.00000 330 8.5546 0.00000 331 8.6349 0.00000 332 8.6357 0.00000 333 8.6381 0.00000 334 8.6947 0.00000 335 8.7157 0.00000 336 8.7783 0.00000 337 8.8188 0.00000 338 8.8409 0.00000 339 8.9095 0.00000 340 8.9245 0.00000 341 8.9353 0.00000 342 8.9689 0.00000 343 9.0125 0.00000 344 9.0289 0.00000 345 9.0401 0.00000 346 9.1212 0.00000 347 9.1318 0.00000 348 9.1409 0.00000 349 9.1696 0.00000 350 9.1842 0.00000 351 9.2111 0.00000 352 9.2383 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0964 2.00000 2 -28.0964 2.00000 3 -27.6076 2.00000 4 -27.6076 2.00000 5 -27.5485 2.00000 6 -27.5485 2.00000 7 -27.5417 2.00000 8 -27.5417 2.00000 9 -23.5733 2.00000 10 -23.5649 2.00000 11 -23.5000 2.00000 12 -23.4947 2.00000 13 -23.0396 2.00000 14 -23.0334 2.00000 15 -22.9811 2.00000 16 -22.9778 2.00000 17 -19.9232 2.00000 18 -19.9115 2.00000 19 -19.8374 2.00000 20 -19.8264 2.00000 21 -19.7965 2.00000 22 -19.7953 2.00000 23 -19.7673 2.00000 24 -19.7320 2.00000 25 -19.6799 2.00000 26 -19.6786 2.00000 27 -19.6675 2.00000 28 -19.6277 2.00000 29 -19.6230 2.00000 30 -19.6225 2.00000 31 -19.5823 2.00000 32 -19.5740 2.00000 33 -19.5546 2.00000 34 -19.5517 2.00000 35 -19.5394 2.00000 36 -19.5040 2.00000 37 -19.3685 2.00000 38 -19.3509 2.00000 39 -19.3182 2.00000 40 -19.3068 2.00000 41 -19.2991 2.00000 42 -19.2977 2.00000 43 -19.2484 2.00000 44 -19.2461 2.00000 45 -19.2434 2.00000 46 -19.2339 2.00000 47 -19.1935 2.00000 48 -19.1918 2.00000 49 -19.1509 2.00000 50 -19.1447 2.00000 51 -18.9026 2.00000 52 -18.8593 2.00000 53 -18.8367 2.00000 54 -18.8203 2.00000 55 -18.8145 2.00000 56 -18.7963 2.00000 57 -18.7729 2.00000 58 -18.7714 2.00000 59 -18.7311 2.00000 60 -18.7203 2.00000 61 -18.6788 2.00000 62 -18.6647 2.00000 63 -13.4487 2.00000 64 -13.4480 2.00000 65 -13.1441 2.00000 66 -13.1409 2.00000 67 -12.8913 2.00000 68 -12.8908 2.00000 69 -12.7493 2.00000 70 -12.7488 2.00000 71 -11.6191 2.00000 72 -11.6186 2.00000 73 -11.5954 2.00000 74 -11.5945 2.00000 75 -11.5583 2.00000 76 -11.5582 2.00000 77 -11.1634 2.00000 78 -11.1631 2.00000 79 -11.1410 2.00000 80 -11.1406 2.00000 81 -11.1182 2.00000 82 -11.1175 2.00000 83 -11.1140 2.00000 84 -11.1128 2.00000 85 -11.0888 2.00000 86 -11.0886 2.00000 87 -11.0692 2.00000 88 -11.0692 2.00000 89 -11.0434 2.00000 90 -11.0431 2.00000 91 -11.0402 2.00000 92 -11.0401 2.00000 93 -11.0286 2.00000 94 -11.0286 2.00000 95 -9.5808 2.00000 96 -9.4105 2.00000 97 -9.3445 2.00000 98 -9.1870 2.00000 99 -8.9398 2.00000 100 -8.7877 2.00000 101 -8.7288 2.00000 102 -8.6090 2.00000 103 -8.0465 2.00000 104 -8.0180 2.00000 105 -7.7920 2.00000 106 -7.7645 2.00000 107 -7.7327 2.00000 108 -7.7085 2.00000 109 -7.6937 2.00000 110 -7.6380 2.00000 111 -7.6134 2.00000 112 -7.5513 2.00000 113 -7.5400 2.00000 114 -7.5259 2.00000 115 -7.4750 2.00000 116 -7.4382 2.00000 117 -7.4214 2.00000 118 -7.4049 2.00000 119 -7.3773 2.00000 120 -7.3228 2.00000 121 -7.2650 2.00000 122 -7.2120 2.00000 123 -7.1750 2.00000 124 -7.1445 2.00000 125 -7.0514 2.00000 126 -7.0137 2.00000 127 -6.9636 2.00000 128 -6.9634 2.00000 129 -6.7860 2.00000 130 -6.7293 2.00000 131 -6.6740 2.00000 132 -6.6691 2.00000 133 -6.6420 2.00000 134 -6.6072 2.00000 135 -6.5683 2.00000 136 -6.5541 2.00000 137 -6.4355 2.00000 138 -6.3427 2.00000 139 -6.2743 2.00000 140 -6.2500 2.00000 141 -6.2461 2.00000 142 -6.1157 2.00000 143 -6.1082 2.00000 144 -6.1043 2.00000 145 -5.9042 2.00000 146 -5.8787 2.00000 147 -5.7019 2.00000 148 -5.6788 2.00000 149 -5.4152 2.00000 150 -5.3967 2.00000 151 -5.2433 2.00000 152 -5.1809 2.00000 153 -4.9973 2.00000 154 -4.9737 2.00000 155 -4.8661 2.00000 156 -4.8241 2.00000 157 -4.7616 2.00000 158 -4.7376 2.00000 159 -4.7215 2.00000 160 -4.6590 2.00000 161 -4.6386 2.00000 162 -4.5556 2.00000 163 -4.4901 2.00000 164 -4.4853 2.00000 165 -4.3597 2.00000 166 -4.3503 2.00000 167 -4.1584 2.00000 168 -4.1286 2.00000 169 -3.9108 2.00000 170 -3.8109 2.00000 171 -3.7813 2.00000 172 -3.7662 2.00000 173 -3.6884 2.00000 174 -3.6793 2.00000 175 -3.6098 2.00000 176 -3.5672 2.00000 177 -3.4765 2.00000 178 -3.4740 2.00000 179 -3.4523 2.00000 180 -3.4056 2.00000 181 -3.3272 2.00000 182 -3.2869 2.00000 183 -3.2604 2.00000 184 -3.2419 2.00000 185 -3.1949 2.00000 186 -3.1917 2.00000 187 -3.1714 2.00000 188 -3.1422 2.00000 189 -3.1421 2.00000 190 -3.1006 2.00000 191 -3.0728 2.00000 192 -3.0109 2.00000 193 -2.9612 2.00000 194 -2.9397 2.00000 195 -2.9233 2.00000 196 -2.8517 2.00000 197 -2.8344 2.00000 198 -2.7849 2.00000 199 -2.7529 2.00000 200 -2.7474 2.00000 201 -2.7418 2.00000 202 -2.6930 2.00000 203 -2.5266 2.00000 204 -2.5147 2.00000 205 -2.5077 2.00000 206 -2.4951 2.00000 207 -2.4749 2.00000 208 -2.4715 2.00000 209 -2.3857 2.00000 210 -2.3480 2.00000 211 -2.3231 2.00000 212 -2.3195 2.00000 213 -2.2729 2.00000 214 -2.2484 2.00000 215 -2.2421 2.00000 216 -2.2069 2.00000 217 -2.1414 2.00000 218 -2.1173 2.00000 219 -1.9799 2.00000 220 -1.9663 2.00000 221 -1.9491 2.00000 222 -1.9454 2.00000 223 -1.8305 2.00000 224 -1.8116 2.00000 225 -1.7770 2.00000 226 -1.7612 2.00000 227 -1.7086 2.00000 228 -1.6804 2.00000 229 -1.6505 2.00000 230 -1.6461 2.00000 231 -1.5654 2.00000 232 -1.5605 2.00000 233 -1.5569 2.00000 234 -1.4976 2.00000 235 -1.4713 2.00000 236 -1.4064 2.00000 237 -1.4031 2.00000 238 -1.3803 2.00000 239 -1.3540 2.00000 240 -1.3448 2.00000 241 -1.3424 2.00000 242 -1.3249 2.00000 243 -1.2802 2.00000 244 -1.2659 2.00000 245 -1.2518 2.00000 246 -1.2456 2.00000 247 -1.1941 2.00000 248 -1.1905 2.00000 249 -1.1737 2.00000 250 -1.1200 2.00000 251 -1.0972 2.00000 252 -1.0967 2.00000 253 -1.0800 2.00000 254 -1.0569 2.00000 255 -1.0419 2.00000 256 -0.9822 2.00000 257 -0.9624 2.00000 258 -0.9365 2.00000 259 -0.9296 2.00000 260 -0.9193 2.00000 261 -0.9075 2.00000 262 -0.8967 2.00000 263 -0.8830 2.00000 264 -0.8769 2.00000 265 -0.8058 2.00000 266 -0.8002 2.00000 267 -0.7795 2.00000 268 -0.7226 2.00000 269 -0.6929 2.00000 270 -0.6547 2.00000 271 -0.6494 2.00000 272 -0.6389 2.00000 273 -0.6286 2.00000 274 -0.6178 2.00000 275 -0.5634 2.00000 276 -0.5599 2.00000 277 -0.5119 2.00000 278 -0.3913 2.00000 279 -0.3729 2.00000 280 -0.3480 2.00000 281 5.0230 0.00000 282 5.1373 0.00000 283 6.0971 0.00000 284 6.1462 0.00000 285 6.5089 0.00000 286 6.5243 0.00000 287 6.5453 0.00000 288 6.7460 0.00000 289 6.9220 0.00000 290 7.0685 0.00000 291 7.0790 0.00000 292 7.1284 0.00000 293 7.2503 0.00000 294 7.2687 0.00000 295 7.3116 0.00000 296 7.3655 0.00000 297 7.3869 0.00000 298 7.5398 0.00000 299 7.5475 0.00000 300 7.6080 0.00000 301 7.6412 0.00000 302 7.6794 0.00000 303 7.7451 0.00000 304 7.7547 0.00000 305 7.8016 0.00000 306 7.8022 0.00000 307 7.8534 0.00000 308 7.8886 0.00000 309 7.9051 0.00000 310 7.9176 0.00000 311 7.9646 0.00000 312 7.9657 0.00000 313 8.0310 0.00000 314 8.0418 0.00000 315 8.0691 0.00000 316 8.0851 0.00000 317 8.1593 0.00000 318 8.1949 0.00000 319 8.2111 0.00000 320 8.2596 0.00000 321 8.2682 0.00000 322 8.2962 0.00000 323 8.3463 0.00000 324 8.3589 0.00000 325 8.3732 0.00000 326 8.4107 0.00000 327 8.4232 0.00000 328 8.4444 0.00000 329 8.5076 0.00000 330 8.5362 0.00000 331 8.5826 0.00000 332 8.5845 0.00000 333 8.6548 0.00000 334 8.7337 0.00000 335 8.7361 0.00000 336 8.8251 0.00000 337 8.8268 0.00000 338 8.8485 0.00000 339 8.8654 0.00000 340 8.9428 0.00000 341 8.9682 0.00000 342 8.9718 0.00000 343 8.9916 0.00000 344 9.0073 0.00000 345 9.0389 0.00000 346 9.0712 0.00000 347 9.1431 0.00000 348 9.1720 0.00000 349 9.2133 0.00000 350 9.2285 0.00000 351 9.2337 0.00000 352 9.2528 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0964 2.00000 2 -28.0964 2.00000 3 -27.6076 2.00000 4 -27.6075 2.00000 5 -27.5486 2.00000 6 -27.5484 2.00000 7 -27.5418 2.00000 8 -27.5417 2.00000 9 -23.5725 2.00000 10 -23.5657 2.00000 11 -23.5008 2.00000 12 -23.4939 2.00000 13 -23.0402 2.00000 14 -23.0328 2.00000 15 -22.9805 2.00000 16 -22.9785 2.00000 17 -19.9294 2.00000 18 -19.9036 2.00000 19 -19.8370 2.00000 20 -19.8265 2.00000 21 -19.7987 2.00000 22 -19.7951 2.00000 23 -19.7629 2.00000 24 -19.7385 2.00000 25 -19.6854 2.00000 26 -19.6694 2.00000 27 -19.6665 2.00000 28 -19.6325 2.00000 29 -19.6244 2.00000 30 -19.6224 2.00000 31 -19.5824 2.00000 32 -19.5736 2.00000 33 -19.5524 2.00000 34 -19.5510 2.00000 35 -19.5418 2.00000 36 -19.5030 2.00000 37 -19.3654 2.00000 38 -19.3522 2.00000 39 -19.3226 2.00000 40 -19.3012 2.00000 41 -19.3004 2.00000 42 -19.2988 2.00000 43 -19.2475 2.00000 44 -19.2472 2.00000 45 -19.2416 2.00000 46 -19.2379 2.00000 47 -19.1949 2.00000 48 -19.1865 2.00000 49 -19.1497 2.00000 50 -19.1481 2.00000 51 -18.9022 2.00000 52 -18.8600 2.00000 53 -18.8367 2.00000 54 -18.8213 2.00000 55 -18.8141 2.00000 56 -18.7956 2.00000 57 -18.7735 2.00000 58 -18.7706 2.00000 59 -18.7310 2.00000 60 -18.7205 2.00000 61 -18.6793 2.00000 62 -18.6645 2.00000 63 -13.4496 2.00000 64 -13.4472 2.00000 65 -13.1442 2.00000 66 -13.1406 2.00000 67 -12.8921 2.00000 68 -12.8899 2.00000 69 -12.7508 2.00000 70 -12.7472 2.00000 71 -11.6198 2.00000 72 -11.6183 2.00000 73 -11.5953 2.00000 74 -11.5946 2.00000 75 -11.5584 2.00000 76 -11.5581 2.00000 77 -11.1661 2.00000 78 -11.1594 2.00000 79 -11.1431 2.00000 80 -11.1362 2.00000 81 -11.1228 2.00000 82 -11.1224 2.00000 83 -11.1134 2.00000 84 -11.1054 2.00000 85 -11.0934 2.00000 86 -11.0874 2.00000 87 -11.0709 2.00000 88 -11.0670 2.00000 89 -11.0451 2.00000 90 -11.0423 2.00000 91 -11.0404 2.00000 92 -11.0384 2.00000 93 -11.0295 2.00000 94 -11.0281 2.00000 95 -9.5809 2.00000 96 -9.4032 2.00000 97 -9.3468 2.00000 98 -9.1822 2.00000 99 -8.9465 2.00000 100 -8.7815 2.00000 101 -8.7805 2.00000 102 -8.5611 2.00000 103 -8.0611 2.00000 104 -7.9824 2.00000 105 -7.8025 2.00000 106 -7.7942 2.00000 107 -7.7214 2.00000 108 -7.7044 2.00000 109 -7.6963 2.00000 110 -7.6668 2.00000 111 -7.6143 2.00000 112 -7.5403 2.00000 113 -7.5036 2.00000 114 -7.4960 2.00000 115 -7.4794 2.00000 116 -7.4727 2.00000 117 -7.4252 2.00000 118 -7.3923 2.00000 119 -7.3573 2.00000 120 -7.3430 2.00000 121 -7.2668 2.00000 122 -7.2313 2.00000 123 -7.1985 2.00000 124 -7.1335 2.00000 125 -7.0657 2.00000 126 -7.0068 2.00000 127 -6.9450 2.00000 128 -6.9088 2.00000 129 -6.8629 2.00000 130 -6.7383 2.00000 131 -6.6633 2.00000 132 -6.6579 2.00000 133 -6.6456 2.00000 134 -6.5858 2.00000 135 -6.5761 2.00000 136 -6.5461 2.00000 137 -6.4162 2.00000 138 -6.3711 2.00000 139 -6.2702 2.00000 140 -6.2501 2.00000 141 -6.2425 2.00000 142 -6.1169 2.00000 143 -6.1125 2.00000 144 -6.0999 2.00000 145 -5.9143 2.00000 146 -5.8706 2.00000 147 -5.6934 2.00000 148 -5.6820 2.00000 149 -5.4503 2.00000 150 -5.3526 2.00000 151 -5.2640 2.00000 152 -5.1797 2.00000 153 -5.0264 2.00000 154 -4.9445 2.00000 155 -4.8717 2.00000 156 -4.7921 2.00000 157 -4.7315 2.00000 158 -4.7252 2.00000 159 -4.7089 2.00000 160 -4.7001 2.00000 161 -4.6513 2.00000 162 -4.5661 2.00000 163 -4.5522 2.00000 164 -4.4279 2.00000 165 -4.3659 2.00000 166 -4.3571 2.00000 167 -4.1622 2.00000 168 -4.1244 2.00000 169 -3.9270 2.00000 170 -3.7934 2.00000 171 -3.7788 2.00000 172 -3.7719 2.00000 173 -3.7087 2.00000 174 -3.6814 2.00000 175 -3.5749 2.00000 176 -3.5625 2.00000 177 -3.4886 2.00000 178 -3.4788 2.00000 179 -3.4304 2.00000 180 -3.4151 2.00000 181 -3.3429 2.00000 182 -3.2945 2.00000 183 -3.2466 2.00000 184 -3.2405 2.00000 185 -3.2147 2.00000 186 -3.1808 2.00000 187 -3.1793 2.00000 188 -3.1545 2.00000 189 -3.1081 2.00000 190 -3.1021 2.00000 191 -3.0624 2.00000 192 -3.0567 2.00000 193 -2.9622 2.00000 194 -2.9261 2.00000 195 -2.8817 2.00000 196 -2.8453 2.00000 197 -2.8162 2.00000 198 -2.7816 2.00000 199 -2.7772 2.00000 200 -2.7693 2.00000 201 -2.7212 2.00000 202 -2.6933 2.00000 203 -2.5534 2.00000 204 -2.5212 2.00000 205 -2.4995 2.00000 206 -2.4848 2.00000 207 -2.4799 2.00000 208 -2.4436 2.00000 209 -2.3952 2.00000 210 -2.3582 2.00000 211 -2.3476 2.00000 212 -2.2914 2.00000 213 -2.2504 2.00000 214 -2.2497 2.00000 215 -2.2455 2.00000 216 -2.2169 2.00000 217 -2.1338 2.00000 218 -2.1329 2.00000 219 -1.9953 2.00000 220 -1.9769 2.00000 221 -1.9355 2.00000 222 -1.8662 2.00000 223 -1.8360 2.00000 224 -1.8283 2.00000 225 -1.8236 2.00000 226 -1.7828 2.00000 227 -1.7236 2.00000 228 -1.6771 2.00000 229 -1.6441 2.00000 230 -1.6232 2.00000 231 -1.5871 2.00000 232 -1.5603 2.00000 233 -1.5551 2.00000 234 -1.4805 2.00000 235 -1.4448 2.00000 236 -1.4353 2.00000 237 -1.3977 2.00000 238 -1.3936 2.00000 239 -1.3710 2.00000 240 -1.3434 2.00000 241 -1.3422 2.00000 242 -1.3227 2.00000 243 -1.3095 2.00000 244 -1.2620 2.00000 245 -1.2464 2.00000 246 -1.2244 2.00000 247 -1.2067 2.00000 248 -1.1965 2.00000 249 -1.1548 2.00000 250 -1.1383 2.00000 251 -1.0961 2.00000 252 -1.0665 2.00000 253 -1.0623 2.00000 254 -1.0416 2.00000 255 -1.0254 2.00000 256 -0.9869 2.00000 257 -0.9713 2.00000 258 -0.9586 2.00000 259 -0.9542 2.00000 260 -0.9229 2.00000 261 -0.9228 2.00000 262 -0.8991 2.00000 263 -0.8754 2.00000 264 -0.8531 2.00000 265 -0.8089 2.00000 266 -0.7926 2.00000 267 -0.7720 2.00000 268 -0.7257 2.00000 269 -0.6821 2.00000 270 -0.6814 2.00000 271 -0.6467 2.00000 272 -0.6345 2.00000 273 -0.6314 2.00000 274 -0.6144 2.00000 275 -0.5684 2.00000 276 -0.5555 2.00000 277 -0.5004 2.00000 278 -0.4375 2.00000 279 -0.3685 2.00000 280 -0.3181 2.00000 281 5.2286 0.00000 282 5.3598 0.00000 283 5.3890 0.00000 284 6.0271 0.00000 285 6.4675 0.00000 286 6.6220 0.00000 287 6.8177 0.00000 288 6.8186 0.00000 289 7.0017 0.00000 290 7.0957 0.00000 291 7.1245 0.00000 292 7.1465 0.00000 293 7.1817 0.00000 294 7.3553 0.00000 295 7.3554 0.00000 296 7.3667 0.00000 297 7.3890 0.00000 298 7.4574 0.00000 299 7.5790 0.00000 300 7.5902 0.00000 301 7.6410 0.00000 302 7.6839 0.00000 303 7.7091 0.00000 304 7.7212 0.00000 305 7.7758 0.00000 306 7.8122 0.00000 307 7.8464 0.00000 308 7.8558 0.00000 309 7.8973 0.00000 310 7.8980 0.00000 311 7.9539 0.00000 312 7.9621 0.00000 313 8.0286 0.00000 314 8.0343 0.00000 315 8.1169 0.00000 316 8.1190 0.00000 317 8.1711 0.00000 318 8.1869 0.00000 319 8.2109 0.00000 320 8.2200 0.00000 321 8.2379 0.00000 322 8.2641 0.00000 323 8.3808 0.00000 324 8.3905 0.00000 325 8.4141 0.00000 326 8.4367 0.00000 327 8.4698 0.00000 328 8.4953 0.00000 329 8.5048 0.00000 330 8.5371 0.00000 331 8.5676 0.00000 332 8.6326 0.00000 333 8.6994 0.00000 334 8.7402 0.00000 335 8.7421 0.00000 336 8.7684 0.00000 337 8.7823 0.00000 338 8.8138 0.00000 339 8.8250 0.00000 340 8.8341 0.00000 341 8.8472 0.00000 342 8.9213 0.00000 343 8.9482 0.00000 344 9.0251 0.00000 345 9.0479 0.00000 346 9.0553 0.00000 347 9.0650 0.00000 348 9.1155 0.00000 349 9.1490 0.00000 350 9.2030 0.00000 351 9.2966 0.00000 352 9.3038 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0964 2.00000 2 -28.0964 2.00000 3 -27.6076 2.00000 4 -27.6075 2.00000 5 -27.5485 2.00000 6 -27.5484 2.00000 7 -27.5418 2.00000 8 -27.5417 2.00000 9 -23.5739 2.00000 10 -23.5639 2.00000 11 -23.4990 2.00000 12 -23.4955 2.00000 13 -23.0392 2.00000 14 -23.0341 2.00000 15 -22.9818 2.00000 16 -22.9772 2.00000 17 -19.9322 2.00000 18 -19.9110 2.00000 19 -19.8365 2.00000 20 -19.8307 2.00000 21 -19.7964 2.00000 22 -19.7928 2.00000 23 -19.7701 2.00000 24 -19.7164 2.00000 25 -19.6868 2.00000 26 -19.6774 2.00000 27 -19.6516 2.00000 28 -19.6430 2.00000 29 -19.6246 2.00000 30 -19.6161 2.00000 31 -19.5808 2.00000 32 -19.5717 2.00000 33 -19.5646 2.00000 34 -19.5500 2.00000 35 -19.5458 2.00000 36 -19.4902 2.00000 37 -19.3674 2.00000 38 -19.3493 2.00000 39 -19.3155 2.00000 40 -19.3106 2.00000 41 -19.2983 2.00000 42 -19.2964 2.00000 43 -19.2535 2.00000 44 -19.2445 2.00000 45 -19.2404 2.00000 46 -19.2213 2.00000 47 -19.1944 2.00000 48 -19.1886 2.00000 49 -19.1647 2.00000 50 -19.1469 2.00000 51 -18.9026 2.00000 52 -18.8596 2.00000 53 -18.8378 2.00000 54 -18.8222 2.00000 55 -18.8155 2.00000 56 -18.7969 2.00000 57 -18.7746 2.00000 58 -18.7726 2.00000 59 -18.7306 2.00000 60 -18.7195 2.00000 61 -18.6782 2.00000 62 -18.6646 2.00000 63 -13.4545 2.00000 64 -13.4544 2.00000 65 -13.1342 2.00000 66 -13.1307 2.00000 67 -12.8942 2.00000 68 -12.8907 2.00000 69 -12.7509 2.00000 70 -12.7466 2.00000 71 -11.6195 2.00000 72 -11.6192 2.00000 73 -11.5961 2.00000 74 -11.5943 2.00000 75 -11.5596 2.00000 76 -11.5590 2.00000 77 -11.1674 2.00000 78 -11.1601 2.00000 79 -11.1432 2.00000 80 -11.1372 2.00000 81 -11.1229 2.00000 82 -11.1213 2.00000 83 -11.1144 2.00000 84 -11.1053 2.00000 85 -11.0927 2.00000 86 -11.0877 2.00000 87 -11.0707 2.00000 88 -11.0677 2.00000 89 -11.0434 2.00000 90 -11.0427 2.00000 91 -11.0414 2.00000 92 -11.0390 2.00000 93 -11.0298 2.00000 94 -11.0283 2.00000 95 -9.5613 2.00000 96 -9.3670 2.00000 97 -9.3236 2.00000 98 -9.1427 2.00000 99 -9.0022 2.00000 100 -8.8012 2.00000 101 -8.7942 2.00000 102 -8.6495 2.00000 103 -8.0346 2.00000 104 -7.9904 2.00000 105 -7.8230 2.00000 106 -7.7549 2.00000 107 -7.7485 2.00000 108 -7.7360 2.00000 109 -7.6940 2.00000 110 -7.6866 2.00000 111 -7.5737 2.00000 112 -7.5551 2.00000 113 -7.5278 2.00000 114 -7.5250 2.00000 115 -7.4737 2.00000 116 -7.4418 2.00000 117 -7.4398 2.00000 118 -7.3890 2.00000 119 -7.3460 2.00000 120 -7.3089 2.00000 121 -7.2951 2.00000 122 -7.2567 2.00000 123 -7.1373 2.00000 124 -7.1283 2.00000 125 -7.0521 2.00000 126 -6.9639 2.00000 127 -6.9585 2.00000 128 -6.9459 2.00000 129 -6.7727 2.00000 130 -6.7528 2.00000 131 -6.6780 2.00000 132 -6.6520 2.00000 133 -6.6428 2.00000 134 -6.6035 2.00000 135 -6.5905 2.00000 136 -6.5050 2.00000 137 -6.4504 2.00000 138 -6.3276 2.00000 139 -6.2711 2.00000 140 -6.2595 2.00000 141 -6.2322 2.00000 142 -6.1627 2.00000 143 -6.1417 2.00000 144 -6.0723 2.00000 145 -5.9017 2.00000 146 -5.8850 2.00000 147 -5.7181 2.00000 148 -5.6615 2.00000 149 -5.4291 2.00000 150 -5.3658 2.00000 151 -5.1817 2.00000 152 -5.1776 2.00000 153 -5.0428 2.00000 154 -4.9587 2.00000 155 -4.9331 2.00000 156 -4.7977 2.00000 157 -4.7844 2.00000 158 -4.7791 2.00000 159 -4.6741 2.00000 160 -4.6644 2.00000 161 -4.6153 2.00000 162 -4.5918 2.00000 163 -4.5205 2.00000 164 -4.4258 2.00000 165 -4.3328 2.00000 166 -4.2925 2.00000 167 -4.2345 2.00000 168 -4.2034 2.00000 169 -3.8801 2.00000 170 -3.8681 2.00000 171 -3.8117 2.00000 172 -3.7651 2.00000 173 -3.6729 2.00000 174 -3.6649 2.00000 175 -3.5949 2.00000 176 -3.5409 2.00000 177 -3.4113 2.00000 178 -3.3727 2.00000 179 -3.3344 2.00000 180 -3.3202 2.00000 181 -3.2820 2.00000 182 -3.2710 2.00000 183 -3.2514 2.00000 184 -3.2316 2.00000 185 -3.2093 2.00000 186 -3.1897 2.00000 187 -3.1740 2.00000 188 -3.1700 2.00000 189 -3.1516 2.00000 190 -3.1383 2.00000 191 -3.0595 2.00000 192 -3.0571 2.00000 193 -3.0212 2.00000 194 -3.0148 2.00000 195 -2.8891 2.00000 196 -2.8548 2.00000 197 -2.8534 2.00000 198 -2.8349 2.00000 199 -2.8194 2.00000 200 -2.7602 2.00000 201 -2.7200 2.00000 202 -2.6829 2.00000 203 -2.5705 2.00000 204 -2.5664 2.00000 205 -2.5647 2.00000 206 -2.5534 2.00000 207 -2.4830 2.00000 208 -2.4819 2.00000 209 -2.3651 2.00000 210 -2.3377 2.00000 211 -2.2809 2.00000 212 -2.2752 2.00000 213 -2.2742 2.00000 214 -2.2464 2.00000 215 -2.2226 2.00000 216 -2.2200 2.00000 217 -2.1756 2.00000 218 -2.0856 2.00000 219 -1.9864 2.00000 220 -1.9542 2.00000 221 -1.8643 2.00000 222 -1.8631 2.00000 223 -1.8119 2.00000 224 -1.7945 2.00000 225 -1.7896 2.00000 226 -1.7519 2.00000 227 -1.7519 2.00000 228 -1.6853 2.00000 229 -1.6295 2.00000 230 -1.6118 2.00000 231 -1.5731 2.00000 232 -1.5573 2.00000 233 -1.5510 2.00000 234 -1.5181 2.00000 235 -1.4657 2.00000 236 -1.4630 2.00000 237 -1.4238 2.00000 238 -1.3730 2.00000 239 -1.3628 2.00000 240 -1.3292 2.00000 241 -1.3207 2.00000 242 -1.3072 2.00000 243 -1.2738 2.00000 244 -1.2695 2.00000 245 -1.2676 2.00000 246 -1.2292 2.00000 247 -1.2276 2.00000 248 -1.1981 2.00000 249 -1.1491 2.00000 250 -1.1212 2.00000 251 -1.0977 2.00000 252 -1.0684 2.00000 253 -1.0595 2.00000 254 -1.0556 2.00000 255 -1.0415 2.00000 256 -1.0087 2.00000 257 -0.9883 2.00000 258 -0.9787 2.00000 259 -0.9710 2.00000 260 -0.9661 2.00000 261 -0.8928 2.00000 262 -0.8877 2.00000 263 -0.8877 2.00000 264 -0.8831 2.00000 265 -0.8288 2.00000 266 -0.8227 2.00000 267 -0.7759 2.00000 268 -0.7314 2.00000 269 -0.7227 2.00000 270 -0.6612 2.00000 271 -0.6584 2.00000 272 -0.6386 2.00000 273 -0.6199 2.00000 274 -0.6077 2.00000 275 -0.5725 2.00000 276 -0.5460 2.00000 277 -0.4682 2.00000 278 -0.4589 2.00000 279 -0.3638 2.00000 280 -0.3211 2.00000 281 5.1901 0.00000 282 5.4498 0.00000 283 6.1927 0.00000 284 6.2204 0.00000 285 6.3095 0.00000 286 6.3356 0.00000 287 6.6813 0.00000 288 6.7019 0.00000 289 6.8114 0.00000 290 6.8196 0.00000 291 7.0285 0.00000 292 7.0874 0.00000 293 7.1640 0.00000 294 7.1920 0.00000 295 7.1946 0.00000 296 7.2835 0.00000 297 7.2924 0.00000 298 7.3894 0.00000 299 7.5260 0.00000 300 7.5995 0.00000 301 7.6339 0.00000 302 7.6556 0.00000 303 7.6801 0.00000 304 7.7412 0.00000 305 7.7795 0.00000 306 7.8823 0.00000 307 7.8991 0.00000 308 7.9243 0.00000 309 7.9388 0.00000 310 7.9856 0.00000 311 8.0033 0.00000 312 8.0654 0.00000 313 8.0675 0.00000 314 8.0884 0.00000 315 8.1060 0.00000 316 8.1135 0.00000 317 8.1889 0.00000 318 8.1911 0.00000 319 8.2426 0.00000 320 8.2567 0.00000 321 8.2761 0.00000 322 8.2979 0.00000 323 8.3210 0.00000 324 8.3700 0.00000 325 8.4646 0.00000 326 8.4823 0.00000 327 8.5381 0.00000 328 8.5607 0.00000 329 8.5766 0.00000 330 8.6067 0.00000 331 8.6289 0.00000 332 8.6914 0.00000 333 8.7058 0.00000 334 8.7430 0.00000 335 8.7492 0.00000 336 8.7505 0.00000 337 8.8391 0.00000 338 8.8864 0.00000 339 8.9193 0.00000 340 8.9519 0.00000 341 8.9877 0.00000 342 8.9923 0.00000 343 9.0137 0.00000 344 9.0222 0.00000 345 9.0321 0.00000 346 9.1192 0.00000 347 9.1388 0.00000 348 9.1586 0.00000 349 9.1762 0.00000 350 9.2045 0.00000 351 9.2186 0.00000 352 9.2667 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0964 2.00000 2 -28.0964 2.00000 3 -27.6076 2.00000 4 -27.6076 2.00000 5 -27.5485 2.00000 6 -27.5485 2.00000 7 -27.5418 2.00000 8 -27.5418 2.00000 9 -23.5731 2.00000 10 -23.5647 2.00000 11 -23.5000 2.00000 12 -23.4946 2.00000 13 -23.0398 2.00000 14 -23.0336 2.00000 15 -22.9812 2.00000 16 -22.9779 2.00000 17 -19.9280 2.00000 18 -19.9159 2.00000 19 -19.8344 2.00000 20 -19.8302 2.00000 21 -19.7974 2.00000 22 -19.7970 2.00000 23 -19.7636 2.00000 24 -19.7270 2.00000 25 -19.6828 2.00000 26 -19.6726 2.00000 27 -19.6500 2.00000 28 -19.6441 2.00000 29 -19.6224 2.00000 30 -19.6204 2.00000 31 -19.5889 2.00000 32 -19.5700 2.00000 33 -19.5577 2.00000 34 -19.5508 2.00000 35 -19.5478 2.00000 36 -19.4902 2.00000 37 -19.3657 2.00000 38 -19.3504 2.00000 39 -19.3180 2.00000 40 -19.3062 2.00000 41 -19.2993 2.00000 42 -19.2970 2.00000 43 -19.2489 2.00000 44 -19.2467 2.00000 45 -19.2433 2.00000 46 -19.2254 2.00000 47 -19.1912 2.00000 48 -19.1876 2.00000 49 -19.1608 2.00000 50 -19.1511 2.00000 51 -18.9032 2.00000 52 -18.8596 2.00000 53 -18.8379 2.00000 54 -18.8226 2.00000 55 -18.8156 2.00000 56 -18.7963 2.00000 57 -18.7742 2.00000 58 -18.7726 2.00000 59 -18.7307 2.00000 60 -18.7198 2.00000 61 -18.6786 2.00000 62 -18.6645 2.00000 63 -13.4552 2.00000 64 -13.4538 2.00000 65 -13.1342 2.00000 66 -13.1305 2.00000 67 -12.8927 2.00000 68 -12.8923 2.00000 69 -12.7488 2.00000 70 -12.7486 2.00000 71 -11.6198 2.00000 72 -11.6193 2.00000 73 -11.5956 2.00000 74 -11.5948 2.00000 75 -11.5594 2.00000 76 -11.5592 2.00000 77 -11.1643 2.00000 78 -11.1642 2.00000 79 -11.1410 2.00000 80 -11.1406 2.00000 81 -11.1185 2.00000 82 -11.1177 2.00000 83 -11.1147 2.00000 84 -11.1135 2.00000 85 -11.0889 2.00000 86 -11.0887 2.00000 87 -11.0696 2.00000 88 -11.0694 2.00000 89 -11.0426 2.00000 90 -11.0423 2.00000 91 -11.0411 2.00000 92 -11.0409 2.00000 93 -11.0290 2.00000 94 -11.0287 2.00000 95 -9.5607 2.00000 96 -9.3674 2.00000 97 -9.3241 2.00000 98 -9.1438 2.00000 99 -8.9927 2.00000 100 -8.8119 2.00000 101 -8.7952 2.00000 102 -8.6460 2.00000 103 -8.0170 2.00000 104 -8.0036 2.00000 105 -7.8188 2.00000 106 -7.7698 2.00000 107 -7.7530 2.00000 108 -7.7161 2.00000 109 -7.6840 2.00000 110 -7.6459 2.00000 111 -7.6363 2.00000 112 -7.5808 2.00000 113 -7.5331 2.00000 114 -7.5222 2.00000 115 -7.4709 2.00000 116 -7.4282 2.00000 117 -7.4265 2.00000 118 -7.3899 2.00000 119 -7.3423 2.00000 120 -7.3270 2.00000 121 -7.2819 2.00000 122 -7.2456 2.00000 123 -7.1434 2.00000 124 -7.1223 2.00000 125 -7.0744 2.00000 126 -6.9504 2.00000 127 -6.9402 2.00000 128 -6.9283 2.00000 129 -6.8179 2.00000 130 -6.7549 2.00000 131 -6.7040 2.00000 132 -6.6636 2.00000 133 -6.6348 2.00000 134 -6.5844 2.00000 135 -6.5765 2.00000 136 -6.5145 2.00000 137 -6.4306 2.00000 138 -6.2999 2.00000 139 -6.2964 2.00000 140 -6.2548 2.00000 141 -6.2378 2.00000 142 -6.1577 2.00000 143 -6.1546 2.00000 144 -6.0720 2.00000 145 -5.9026 2.00000 146 -5.8844 2.00000 147 -5.6991 2.00000 148 -5.6818 2.00000 149 -5.4000 2.00000 150 -5.3754 2.00000 151 -5.2093 2.00000 152 -5.1806 2.00000 153 -5.0176 2.00000 154 -5.0064 2.00000 155 -4.8635 2.00000 156 -4.8245 2.00000 157 -4.7704 2.00000 158 -4.7296 2.00000 159 -4.7292 2.00000 160 -4.6782 2.00000 161 -4.6124 2.00000 162 -4.5878 2.00000 163 -4.4879 2.00000 164 -4.4737 2.00000 165 -4.3321 2.00000 166 -4.2980 2.00000 167 -4.2424 2.00000 168 -4.1972 2.00000 169 -3.8894 2.00000 170 -3.8648 2.00000 171 -3.8151 2.00000 172 -3.7566 2.00000 173 -3.6699 2.00000 174 -3.6651 2.00000 175 -3.5869 2.00000 176 -3.5320 2.00000 177 -3.3997 2.00000 178 -3.3979 2.00000 179 -3.3293 2.00000 180 -3.3261 2.00000 181 -3.3034 2.00000 182 -3.2728 2.00000 183 -3.2547 2.00000 184 -3.2286 2.00000 185 -3.2267 2.00000 186 -3.1809 2.00000 187 -3.1695 2.00000 188 -3.1492 2.00000 189 -3.1232 2.00000 190 -3.1229 2.00000 191 -3.0817 2.00000 192 -3.0368 2.00000 193 -3.0281 2.00000 194 -3.0160 2.00000 195 -2.8900 2.00000 196 -2.8483 2.00000 197 -2.8272 2.00000 198 -2.8266 2.00000 199 -2.7957 2.00000 200 -2.7852 2.00000 201 -2.7271 2.00000 202 -2.7213 2.00000 203 -2.5758 2.00000 204 -2.5728 2.00000 205 -2.5623 2.00000 206 -2.5557 2.00000 207 -2.4826 2.00000 208 -2.4785 2.00000 209 -2.3392 2.00000 210 -2.3099 2.00000 211 -2.3007 2.00000 212 -2.2954 2.00000 213 -2.2633 2.00000 214 -2.2384 2.00000 215 -2.2345 2.00000 216 -2.2314 2.00000 217 -2.1714 2.00000 218 -2.1031 2.00000 219 -1.9945 2.00000 220 -1.9538 2.00000 221 -1.8718 2.00000 222 -1.8434 2.00000 223 -1.8315 2.00000 224 -1.8033 2.00000 225 -1.7822 2.00000 226 -1.7527 2.00000 227 -1.7398 2.00000 228 -1.7049 2.00000 229 -1.6313 2.00000 230 -1.6224 2.00000 231 -1.5709 2.00000 232 -1.5577 2.00000 233 -1.5215 2.00000 234 -1.5070 2.00000 235 -1.4722 2.00000 236 -1.4539 2.00000 237 -1.4231 2.00000 238 -1.3739 2.00000 239 -1.3548 2.00000 240 -1.3470 2.00000 241 -1.3351 2.00000 242 -1.2928 2.00000 243 -1.2700 2.00000 244 -1.2672 2.00000 245 -1.2656 2.00000 246 -1.2388 2.00000 247 -1.2147 2.00000 248 -1.1881 2.00000 249 -1.1839 2.00000 250 -1.1072 2.00000 251 -1.1033 2.00000 252 -1.0932 2.00000 253 -1.0485 2.00000 254 -1.0420 2.00000 255 -1.0403 2.00000 256 -1.0211 2.00000 257 -1.0044 2.00000 258 -0.9585 2.00000 259 -0.9584 2.00000 260 -0.9417 2.00000 261 -0.9130 2.00000 262 -0.9034 2.00000 263 -0.8885 2.00000 264 -0.8859 2.00000 265 -0.8052 2.00000 266 -0.8041 2.00000 267 -0.7777 2.00000 268 -0.7265 2.00000 269 -0.7179 2.00000 270 -0.6612 2.00000 271 -0.6594 2.00000 272 -0.6401 2.00000 273 -0.6314 2.00000 274 -0.6194 2.00000 275 -0.5647 2.00000 276 -0.5593 2.00000 277 -0.5167 2.00000 278 -0.3892 2.00000 279 -0.3689 2.00000 280 -0.3467 2.00000 281 5.3798 0.00000 282 5.6446 0.00000 283 5.7540 0.00000 284 5.8854 0.00000 285 6.4146 0.00000 286 6.4508 0.00000 287 6.5888 0.00000 288 6.6364 0.00000 289 6.8528 0.00000 290 6.9161 0.00000 291 7.0504 0.00000 292 7.1246 0.00000 293 7.1883 0.00000 294 7.2129 0.00000 295 7.2500 0.00000 296 7.3666 0.00000 297 7.4106 0.00000 298 7.4725 0.00000 299 7.4965 0.00000 300 7.5777 0.00000 301 7.5985 0.00000 302 7.6636 0.00000 303 7.7081 0.00000 304 7.7710 0.00000 305 7.8373 0.00000 306 7.8555 0.00000 307 7.8724 0.00000 308 7.8820 0.00000 309 7.9337 0.00000 310 7.9468 0.00000 311 7.9711 0.00000 312 7.9764 0.00000 313 8.0640 0.00000 314 8.0755 0.00000 315 8.1081 0.00000 316 8.1108 0.00000 317 8.1343 0.00000 318 8.1512 0.00000 319 8.2511 0.00000 320 8.2761 0.00000 321 8.3353 0.00000 322 8.3538 0.00000 323 8.3810 0.00000 324 8.3817 0.00000 325 8.4019 0.00000 326 8.4668 0.00000 327 8.5064 0.00000 328 8.5279 0.00000 329 8.5817 0.00000 330 8.5868 0.00000 331 8.6127 0.00000 332 8.6328 0.00000 333 8.6799 0.00000 334 8.7207 0.00000 335 8.7268 0.00000 336 8.7631 0.00000 337 8.8310 0.00000 338 8.8455 0.00000 339 8.9279 0.00000 340 8.9432 0.00000 341 8.9601 0.00000 342 9.0107 0.00000 343 9.0231 0.00000 344 9.0333 0.00000 345 9.0864 0.00000 346 9.1063 0.00000 347 9.1246 0.00000 348 9.1304 0.00000 349 9.2197 0.00000 350 9.2239 0.00000 351 9.2420 0.00000 352 9.2887 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0964 2.00000 2 -28.0964 2.00000 3 -27.6076 2.00000 4 -27.6075 2.00000 5 -27.5485 2.00000 6 -27.5484 2.00000 7 -27.5418 2.00000 8 -27.5417 2.00000 9 -23.5723 2.00000 10 -23.5655 2.00000 11 -23.5008 2.00000 12 -23.4938 2.00000 13 -23.0404 2.00000 14 -23.0329 2.00000 15 -22.9807 2.00000 16 -22.9785 2.00000 17 -19.9338 2.00000 18 -19.9083 2.00000 19 -19.8339 2.00000 20 -19.8301 2.00000 21 -19.8033 2.00000 22 -19.7934 2.00000 23 -19.7575 2.00000 24 -19.7366 2.00000 25 -19.6818 2.00000 26 -19.6641 2.00000 27 -19.6513 2.00000 28 -19.6503 2.00000 29 -19.6227 2.00000 30 -19.6214 2.00000 31 -19.5866 2.00000 32 -19.5685 2.00000 33 -19.5562 2.00000 34 -19.5518 2.00000 35 -19.5505 2.00000 36 -19.4900 2.00000 37 -19.3628 2.00000 38 -19.3516 2.00000 39 -19.3220 2.00000 40 -19.3011 2.00000 41 -19.3008 2.00000 42 -19.2973 2.00000 43 -19.2497 2.00000 44 -19.2450 2.00000 45 -19.2409 2.00000 46 -19.2328 2.00000 47 -19.1926 2.00000 48 -19.1803 2.00000 49 -19.1587 2.00000 50 -19.1556 2.00000 51 -18.9026 2.00000 52 -18.8606 2.00000 53 -18.8380 2.00000 54 -18.8232 2.00000 55 -18.8157 2.00000 56 -18.7957 2.00000 57 -18.7738 2.00000 58 -18.7725 2.00000 59 -18.7305 2.00000 60 -18.7201 2.00000 61 -18.6790 2.00000 62 -18.6643 2.00000 63 -13.4559 2.00000 64 -13.4531 2.00000 65 -13.1343 2.00000 66 -13.1303 2.00000 67 -12.8937 2.00000 68 -12.8912 2.00000 69 -12.7509 2.00000 70 -12.7464 2.00000 71 -11.6201 2.00000 72 -11.6193 2.00000 73 -11.5970 2.00000 74 -11.5935 2.00000 75 -11.5595 2.00000 76 -11.5591 2.00000 77 -11.1671 2.00000 78 -11.1603 2.00000 79 -11.1437 2.00000 80 -11.1367 2.00000 81 -11.1223 2.00000 82 -11.1222 2.00000 83 -11.1137 2.00000 84 -11.1067 2.00000 85 -11.0936 2.00000 86 -11.0873 2.00000 87 -11.0709 2.00000 88 -11.0672 2.00000 89 -11.0438 2.00000 90 -11.0436 2.00000 91 -11.0410 2.00000 92 -11.0386 2.00000 93 -11.0297 2.00000 94 -11.0279 2.00000 95 -9.5569 2.00000 96 -9.3717 2.00000 97 -9.3238 2.00000 98 -9.1453 2.00000 99 -8.9858 2.00000 100 -8.8135 2.00000 101 -8.8044 2.00000 102 -8.6409 2.00000 103 -8.0297 2.00000 104 -7.9707 2.00000 105 -7.8199 2.00000 106 -7.8014 2.00000 107 -7.7504 2.00000 108 -7.7076 2.00000 109 -7.6823 2.00000 110 -7.6758 2.00000 111 -7.6026 2.00000 112 -7.5610 2.00000 113 -7.5463 2.00000 114 -7.5023 2.00000 115 -7.4705 2.00000 116 -7.4472 2.00000 117 -7.4252 2.00000 118 -7.4086 2.00000 119 -7.3536 2.00000 120 -7.3218 2.00000 121 -7.2925 2.00000 122 -7.2123 2.00000 123 -7.1660 2.00000 124 -7.1299 2.00000 125 -7.0465 2.00000 126 -6.9432 2.00000 127 -6.9360 2.00000 128 -6.9301 2.00000 129 -6.8364 2.00000 130 -6.7618 2.00000 131 -6.6967 2.00000 132 -6.6674 2.00000 133 -6.6567 2.00000 134 -6.5939 2.00000 135 -6.5542 2.00000 136 -6.5079 2.00000 137 -6.4208 2.00000 138 -6.3031 2.00000 139 -6.2886 2.00000 140 -6.2569 2.00000 141 -6.2366 2.00000 142 -6.1834 2.00000 143 -6.1347 2.00000 144 -6.0706 2.00000 145 -5.9198 2.00000 146 -5.8612 2.00000 147 -5.7083 2.00000 148 -5.6865 2.00000 149 -5.4148 2.00000 150 -5.3237 2.00000 151 -5.2413 2.00000 152 -5.1761 2.00000 153 -5.0458 2.00000 154 -4.9934 2.00000 155 -4.8955 2.00000 156 -4.7847 2.00000 157 -4.7511 2.00000 158 -4.7296 2.00000 159 -4.7056 2.00000 160 -4.6967 2.00000 161 -4.6171 2.00000 162 -4.5835 2.00000 163 -4.5373 2.00000 164 -4.4547 2.00000 165 -4.3243 2.00000 166 -4.3074 2.00000 167 -4.2415 2.00000 168 -4.2009 2.00000 169 -3.8924 2.00000 170 -3.8597 2.00000 171 -3.8220 2.00000 172 -3.7525 2.00000 173 -3.6790 2.00000 174 -3.6674 2.00000 175 -3.5400 2.00000 176 -3.5269 2.00000 177 -3.4230 2.00000 178 -3.3990 2.00000 179 -3.3328 2.00000 180 -3.3063 2.00000 181 -3.2984 2.00000 182 -3.2862 2.00000 183 -3.2705 2.00000 184 -3.2287 2.00000 185 -3.2170 2.00000 186 -3.1777 2.00000 187 -3.1508 2.00000 188 -3.1363 2.00000 189 -3.1233 2.00000 190 -3.1189 2.00000 191 -3.0795 2.00000 192 -3.0660 2.00000 193 -3.0564 2.00000 194 -3.0114 2.00000 195 -2.8887 2.00000 196 -2.8792 2.00000 197 -2.8337 2.00000 198 -2.7838 2.00000 199 -2.7813 2.00000 200 -2.7695 2.00000 201 -2.7285 2.00000 202 -2.7232 2.00000 203 -2.5888 2.00000 204 -2.5770 2.00000 205 -2.5591 2.00000 206 -2.5509 2.00000 207 -2.4708 2.00000 208 -2.4705 2.00000 209 -2.3838 2.00000 210 -2.3026 2.00000 211 -2.3022 2.00000 212 -2.2707 2.00000 213 -2.2592 2.00000 214 -2.2548 2.00000 215 -2.2476 2.00000 216 -2.2115 2.00000 217 -2.1546 2.00000 218 -2.1192 2.00000 219 -2.0020 2.00000 220 -1.9531 2.00000 221 -1.8757 2.00000 222 -1.8407 2.00000 223 -1.8382 2.00000 224 -1.8249 2.00000 225 -1.7744 2.00000 226 -1.7535 2.00000 227 -1.7328 2.00000 228 -1.7232 2.00000 229 -1.6268 2.00000 230 -1.5991 2.00000 231 -1.5720 2.00000 232 -1.5705 2.00000 233 -1.5281 2.00000 234 -1.4858 2.00000 235 -1.4586 2.00000 236 -1.4320 2.00000 237 -1.4279 2.00000 238 -1.3862 2.00000 239 -1.3843 2.00000 240 -1.3374 2.00000 241 -1.3268 2.00000 242 -1.3212 2.00000 243 -1.3190 2.00000 244 -1.2891 2.00000 245 -1.2448 2.00000 246 -1.2389 2.00000 247 -1.2176 2.00000 248 -1.1652 2.00000 249 -1.1592 2.00000 250 -1.1247 2.00000 251 -1.0870 2.00000 252 -1.0651 2.00000 253 -1.0621 2.00000 254 -1.0518 2.00000 255 -1.0185 2.00000 256 -0.9887 2.00000 257 -0.9865 2.00000 258 -0.9733 2.00000 259 -0.9573 2.00000 260 -0.9423 2.00000 261 -0.9381 2.00000 262 -0.9160 2.00000 263 -0.8997 2.00000 264 -0.8851 2.00000 265 -0.8101 2.00000 266 -0.7880 2.00000 267 -0.7738 2.00000 268 -0.7252 2.00000 269 -0.7018 2.00000 270 -0.6802 2.00000 271 -0.6562 2.00000 272 -0.6429 2.00000 273 -0.6355 2.00000 274 -0.6184 2.00000 275 -0.5735 2.00000 276 -0.5514 2.00000 277 -0.5100 2.00000 278 -0.4370 2.00000 279 -0.3582 2.00000 280 -0.3194 2.00000 281 5.4817 0.00000 282 5.6771 0.00000 283 5.8928 0.00000 284 5.8998 0.00000 285 6.1200 0.00000 286 6.1938 0.00000 287 6.3967 0.00000 288 6.7753 0.00000 289 6.9340 0.00000 290 6.9598 0.00000 291 7.1586 0.00000 292 7.1912 0.00000 293 7.2026 0.00000 294 7.2074 0.00000 295 7.3239 0.00000 296 7.3505 0.00000 297 7.4080 0.00000 298 7.4491 0.00000 299 7.5885 0.00000 300 7.5933 0.00000 301 7.6452 0.00000 302 7.6664 0.00000 303 7.7169 0.00000 304 7.7480 0.00000 305 7.7844 0.00000 306 7.8209 0.00000 307 7.8855 0.00000 308 7.8921 0.00000 309 7.9077 0.00000 310 7.9418 0.00000 311 7.9789 0.00000 312 8.0239 0.00000 313 8.0278 0.00000 314 8.0870 0.00000 315 8.1123 0.00000 316 8.1285 0.00000 317 8.1328 0.00000 318 8.1770 0.00000 319 8.2072 0.00000 320 8.2704 0.00000 321 8.2809 0.00000 322 8.3068 0.00000 323 8.3081 0.00000 324 8.3989 0.00000 325 8.4070 0.00000 326 8.4255 0.00000 327 8.5013 0.00000 328 8.5293 0.00000 329 8.5628 0.00000 330 8.6644 0.00000 331 8.6707 0.00000 332 8.6756 0.00000 333 8.7136 0.00000 334 8.7430 0.00000 335 8.7447 0.00000 336 8.8178 0.00000 337 8.8255 0.00000 338 8.8519 0.00000 339 8.8773 0.00000 340 8.9421 0.00000 341 8.9454 0.00000 342 8.9803 0.00000 343 8.9885 0.00000 344 9.0392 0.00000 345 9.0634 0.00000 346 9.0965 0.00000 347 9.1330 0.00000 348 9.1839 0.00000 349 9.2305 0.00000 350 9.2317 0.00000 351 9.2546 0.00000 352 9.2579 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.127 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.127 -2.144 -0.000 -0.002 -0.002 -0.000 -0.002 -0.002 -0.000 -0.000 -16.755 0.000 -0.000 -16.508 0.000 -0.000 -0.001 -0.002 0.000 -16.756 0.001 0.000 -16.509 0.001 -0.002 -0.002 -0.000 0.001 -16.758 -0.000 0.001 -16.511 -0.000 -0.000 -16.508 0.000 -0.000 -16.258 0.000 -0.000 -0.001 -0.002 0.000 -16.509 0.001 0.000 -16.259 0.001 -0.001 -0.002 -0.000 0.001 -16.511 -0.000 0.001 -16.260 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.031 0.000 0.020 0.031 0.000 0.000 -0.000 -0.001 0.001 -0.006 0.218 0.000 0.096 0.038 0.000 -0.082 -0.021 0.000 0.000 0.003 0.000 -0.002 0.000 0.000 3.345 0.000 0.000 -1.318 0.000 0.000 0.033 0.015 0.000 0.000 0.000 -0.020 0.096 0.000 3.325 0.030 0.000 -1.315 -0.019 0.000 0.000 0.036 -0.015 -0.010 -0.031 0.038 0.000 0.030 3.173 0.000 -0.019 -1.176 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 -1.318 0.000 0.000 1.303 0.000 0.000 -0.025 -0.013 0.000 0.000 0.000 0.020 -0.082 0.000 -1.315 -0.019 0.000 1.314 0.008 0.000 0.000 -0.029 0.016 0.010 0.031 -0.021 0.000 -0.019 -1.176 0.000 0.008 1.189 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.033 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 -0.000 0.003 0.000 0.036 -0.024 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.015 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.010 0.000 0.000 0.010 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2986870 Edisp (eV): -12.59231 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1156.88307 1156.88307 1156.88307 Ewald -5229.53342 -8178.41155 -7480.47472 -0.00000 0.00000 421.29573 Hartree 5990.81031 3902.66415 4286.57485 -0.00001 -0.00001 287.60199 E(xc) -2509.83012 -2513.69514 -2512.02785 0.00014 0.00002 1.20255 Local -9046.43328 -4187.20524 -5131.36518 0.00177 0.00002 -683.18807 n-local -688.30911 -695.82221 -691.25463 -0.01471 0.00051 -1.03090 augment 157.47513 168.53232 158.39471 -0.00193 0.00021 -1.05739 Kinetic 10182.31527 10361.53345 10227.11590 0.06223 -0.00042 -25.32996 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87559 -14.46432 -13.72979 -0.00000 0.00000 0.39042 ------------------------------------------------------------------------------------- Total -0.49774 0.01454 0.11638 0.00000 0.00000 -0.11563 in kB -0.53429 0.01561 0.12493 0.00000 0.00000 -0.12412 external pressure = -0.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.57 direct lattice vectors reciprocal lattice vectors 19.669917671 0.000000000 -0.074934732 0.050856365 -0.062301589 0.004544172 9.834958836 8.025477506 -0.037467366 0.000000000 0.124603178 0.000000000 -0.845122252 0.000000000 9.458235335 0.000402920 0.000000000 0.105763970 length of vectors 19.670060407 12.693939826 9.495917401 0.080551272 0.124603178 0.105764737 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.177E-05 0.542E+02 0.130E+03 0.157E-10 -.548E+02 0.732E+00 0.000E+00 0.559E+00 -.120E-02 0.137E-06 -.199E-02 0.131E+03 -.177E-05 -.542E+02 -.130E+03 -.346E-11 0.548E+02 -.732E+00 0.000E+00 -.559E+00 0.120E-02 -.137E-06 0.199E-02 -.133E+03 0.424E-06 0.510E+02 0.132E+03 -.137E-10 -.515E+02 0.111E+01 0.000E+00 0.482E+00 -.593E-03 -.297E-06 -.539E-03 0.133E+03 -.424E-06 -.510E+02 -.132E+03 0.186E-10 0.515E+02 -.111E+01 0.000E+00 -.482E+00 0.593E-03 0.297E-06 0.539E-03 -.324E+02 -.768E+02 -.637E+02 0.319E+02 0.762E+02 0.644E+02 0.402E+00 0.604E+00 -.590E+00 -.455E-02 0.935E-04 -.450E-03 0.324E+02 -.768E+02 0.637E+02 -.319E+02 0.762E+02 -.644E+02 -.402E+00 0.604E+00 0.590E+00 0.455E-02 0.933E-04 0.450E-03 0.324E+02 0.768E+02 0.637E+02 -.319E+02 -.762E+02 -.644E+02 -.402E+00 -.604E+00 0.590E+00 0.455E-02 -.935E-04 0.450E-03 -.324E+02 0.768E+02 -.637E+02 0.319E+02 -.762E+02 0.644E+02 0.402E+00 -.604E+00 -.590E+00 -.455E-02 -.933E-04 -.450E-03 -.753E-12 0.268E-13 -.198E-11 0.263E-11 -.761E-11 -.278E-11 0.000E+00 0.000E+00 0.000E+00 0.560E-12 0.151E-11 0.102E-12 -.449E-13 0.145E-12 0.372E-13 0.109E-11 -.773E-12 0.172E-13 0.202E-27 0.000E+00 0.162E-26 -.463E-12 -.118E-11 -.821E-12 -.466E-13 -.693E-13 -.105E-13 0.147E-12 -.111E-11 -.400E-13 -.252E-27 0.000E+00 0.000E+00 0.611E-12 -.597E-12 0.264E-11 -.401E-12 -.291E-12 0.188E-11 -.215E-12 0.609E-12 0.487E-12 -.505E-28 0.000E+00 -.202E-27 0.500E-12 -.156E-11 0.666E-12 -.150E+01 0.512E+01 0.754E+01 0.144E+01 -.503E+01 -.830E+01 0.666E-01 -.647E-01 0.740E+00 -.646E-03 0.666E-03 0.736E-04 0.150E+01 0.512E+01 -.754E+01 -.144E+01 -.503E+01 0.830E+01 -.666E-01 -.647E-01 -.740E+00 0.646E-03 0.666E-03 -.737E-04 0.150E+01 -.512E+01 -.754E+01 -.144E+01 0.503E+01 0.830E+01 -.666E-01 0.647E-01 -.740E+00 0.646E-03 -.666E-03 -.736E-04 -.150E+01 -.512E+01 0.754E+01 0.144E+01 0.503E+01 -.830E+01 0.666E-01 0.647E-01 0.740E+00 -.646E-03 -.666E-03 0.737E-04 -.641E+02 -.695E+01 -.122E+01 0.633E+02 0.542E+01 0.255E+01 0.895E+00 0.154E+01 -.134E+01 -.362E-02 0.672E-03 0.233E-02 0.641E+02 -.695E+01 0.122E+01 -.633E+02 0.542E+01 -.255E+01 -.895E+00 0.154E+01 0.134E+01 0.362E-02 0.672E-03 -.233E-02 0.641E+02 0.695E+01 0.122E+01 -.633E+02 -.542E+01 -.255E+01 -.895E+00 -.154E+01 0.134E+01 0.362E-02 -.672E-03 -.233E-02 -.641E+02 0.695E+01 -.122E+01 0.633E+02 -.542E+01 0.255E+01 0.895E+00 -.154E+01 -.134E+01 -.362E-02 -.672E-03 0.233E-02 0.394E+02 0.610E+01 0.715E+01 -.416E+02 -.597E+01 -.647E+01 0.209E+01 -.129E+00 -.697E+00 0.114E-02 0.234E-02 0.191E-02 -.394E+02 0.610E+01 -.715E+01 0.416E+02 -.597E+01 0.647E+01 -.209E+01 -.129E+00 0.697E+00 -.114E-02 0.234E-02 -.191E-02 -.394E+02 -.610E+01 -.715E+01 0.416E+02 0.597E+01 0.647E+01 -.209E+01 0.129E+00 0.697E+00 -.114E-02 -.234E-02 -.191E-02 0.394E+02 -.610E+01 0.715E+01 -.416E+02 0.597E+01 -.647E+01 0.209E+01 0.129E+00 -.697E+00 0.114E-02 -.234E-02 0.191E-02 0.282E+02 -.438E-05 -.574E+02 -.287E+02 -.537E-11 0.576E+02 0.486E+00 0.000E+00 -.240E+00 -.317E-02 -.850E-06 0.609E-02 -.282E+02 0.438E-05 0.574E+02 0.287E+02 0.658E-11 -.576E+02 -.486E+00 0.000E+00 0.240E+00 0.317E-02 0.850E-06 -.609E-02 0.148E+02 -.178E-05 0.830E+02 -.149E+02 -.542E-11 -.835E+02 0.112E+00 0.000E+00 0.624E+00 -.132E-02 -.230E-06 0.821E-02 -.148E+02 0.178E-05 -.830E+02 0.149E+02 0.559E-11 0.835E+02 -.112E+00 0.000E+00 -.624E+00 0.132E-02 0.230E-06 -.821E-02 0.226E+02 -.831E+02 0.315E+02 -.228E+02 0.833E+02 -.319E+02 0.271E+00 -.165E+00 0.384E+00 -.185E-02 0.278E-02 -.779E-02 -.226E+02 -.831E+02 -.315E+02 0.228E+02 0.833E+02 0.319E+02 -.271E+00 -.165E+00 -.384E+00 0.185E-02 0.278E-02 0.779E-02 -.226E+02 0.831E+02 -.315E+02 0.228E+02 -.833E+02 0.319E+02 -.271E+00 0.165E+00 -.384E+00 0.185E-02 -.278E-02 0.779E-02 0.226E+02 0.831E+02 0.315E+02 -.228E+02 -.833E+02 -.319E+02 0.271E+00 0.165E+00 0.384E+00 -.185E-02 -.278E-02 -.779E-02 0.309E+02 -.205E+03 0.101E+03 -.411E+02 0.240E+03 -.121E+03 0.102E+02 -.349E+02 0.197E+02 -.301E-02 0.599E-02 -.274E-02 -.309E+02 -.205E+03 -.101E+03 0.411E+02 0.240E+03 0.121E+03 -.102E+02 -.349E+02 -.197E+02 0.301E-02 0.599E-02 0.274E-02 -.309E+02 0.205E+03 -.101E+03 0.411E+02 -.240E+03 0.121E+03 -.102E+02 0.349E+02 -.197E+02 0.301E-02 -.599E-02 0.274E-02 0.309E+02 0.205E+03 0.101E+03 -.411E+02 -.240E+03 -.121E+03 0.102E+02 0.349E+02 0.197E+02 -.301E-02 -.599E-02 -.274E-02 -.328E+01 0.218E+03 0.126E+03 -.633E+01 -.252E+03 -.149E+03 0.962E+01 0.346E+02 0.225E+02 -.753E-02 0.275E-02 0.830E-02 0.328E+01 0.218E+03 -.126E+03 0.633E+01 -.252E+03 0.149E+03 -.962E+01 0.346E+02 -.225E+02 0.753E-02 0.275E-02 -.830E-02 0.328E+01 -.218E+03 -.126E+03 0.633E+01 0.252E+03 0.149E+03 -.962E+01 -.346E+02 -.225E+02 0.753E-02 -.275E-02 -.830E-02 -.328E+01 -.218E+03 0.126E+03 -.633E+01 0.252E+03 -.149E+03 0.962E+01 -.346E+02 0.225E+02 -.753E-02 -.275E-02 0.830E-02 0.275E+02 -.738E+01 -.250E+03 -.419E+02 0.742E+01 0.292E+03 0.145E+02 -.478E-01 -.421E+02 -.286E-02 0.343E-03 0.719E-03 -.275E+02 -.738E+01 0.250E+03 0.419E+02 0.742E+01 -.292E+03 -.145E+02 -.478E-01 0.421E+02 0.286E-02 0.343E-03 -.719E-03 -.275E+02 0.738E+01 0.250E+03 0.419E+02 -.742E+01 -.292E+03 -.145E+02 0.478E-01 0.421E+02 0.286E-02 -.343E-03 -.719E-03 0.275E+02 0.738E+01 -.250E+03 -.419E+02 -.742E+01 0.292E+03 0.145E+02 0.478E-01 -.421E+02 -.286E-02 -.343E-03 0.719E-03 -.187E+02 -.205E+03 0.112E+03 0.107E+02 0.239E+03 -.131E+03 0.803E+01 -.340E+02 0.182E+02 -.263E-02 -.307E-02 0.631E-02 0.187E+02 -.205E+03 -.112E+03 -.107E+02 0.239E+03 0.131E+03 -.803E+01 -.340E+02 -.182E+02 0.263E-02 -.307E-02 -.631E-02 0.187E+02 0.205E+03 -.112E+03 -.107E+02 -.239E+03 0.131E+03 -.803E+01 0.340E+02 -.182E+02 0.263E-02 0.307E-02 -.631E-02 -.187E+02 0.205E+03 0.112E+03 0.107E+02 -.239E+03 -.131E+03 0.803E+01 0.340E+02 0.182E+02 -.263E-02 0.307E-02 0.631E-02 0.243E+02 0.199E+03 0.107E+03 -.352E+02 -.233E+03 -.126E+03 0.110E+02 0.342E+02 0.183E+02 -.467E-02 0.533E-02 -.209E-02 -.243E+02 0.199E+03 -.107E+03 0.352E+02 -.233E+03 0.126E+03 -.110E+02 0.342E+02 -.183E+02 0.467E-02 0.533E-02 0.209E-02 -.243E+02 -.199E+03 -.107E+03 0.352E+02 0.233E+03 0.126E+03 -.110E+02 -.342E+02 -.183E+02 0.467E-02 -.533E-02 0.209E-02 0.243E+02 -.199E+03 0.107E+03 -.352E+02 0.233E+03 -.126E+03 0.110E+02 -.342E+02 0.183E+02 -.467E-02 -.533E-02 -.209E-02 0.391E+02 0.451E+01 -.212E+03 -.506E+02 -.268E+01 0.250E+03 0.116E+02 -.183E+01 -.379E+02 0.614E-02 0.534E-02 -.310E-02 -.391E+02 0.451E+01 0.212E+03 0.506E+02 -.268E+01 -.250E+03 -.116E+02 -.183E+01 0.379E+02 -.614E-02 0.534E-02 0.310E-02 -.391E+02 -.451E+01 0.212E+03 0.506E+02 0.268E+01 -.250E+03 -.116E+02 0.183E+01 0.379E+02 -.614E-02 -.534E-02 0.310E-02 0.391E+02 -.451E+01 -.212E+03 -.506E+02 0.268E+01 0.250E+03 0.116E+02 0.183E+01 -.379E+02 0.614E-02 -.534E-02 -.310E-02 -.252E+03 -.482E+02 -.876E+01 0.292E+03 0.542E+02 0.119E+02 -.408E+02 -.596E+01 -.310E+01 -.581E-02 -.539E-02 0.745E-02 0.252E+03 -.482E+02 0.876E+01 -.292E+03 0.542E+02 -.119E+02 0.408E+02 -.596E+01 0.310E+01 0.581E-02 -.540E-02 -.745E-02 0.252E+03 0.482E+02 0.876E+01 -.292E+03 -.542E+02 -.119E+02 0.408E+02 0.596E+01 0.310E+01 0.581E-02 0.539E-02 -.745E-02 -.252E+03 0.482E+02 -.876E+01 0.292E+03 -.542E+02 0.119E+02 -.408E+02 0.596E+01 -.310E+01 -.581E-02 0.540E-02 0.745E-02 -.265E+03 0.181E+02 0.195E+01 0.311E+03 -.187E+02 -.119E+01 -.467E+02 0.517E+00 -.781E+00 0.214E-02 0.346E-02 -.635E-02 0.265E+03 0.181E+02 -.195E+01 -.311E+03 -.187E+02 0.119E+01 0.467E+02 0.517E+00 0.781E+00 -.214E-02 0.346E-02 0.635E-02 0.265E+03 -.181E+02 -.195E+01 -.311E+03 0.187E+02 0.119E+01 0.467E+02 -.517E+00 0.781E+00 -.214E-02 -.346E-02 0.635E-02 -.265E+03 -.181E+02 0.195E+01 0.311E+03 0.187E+02 -.119E+01 -.467E+02 -.517E+00 -.781E+00 0.214E-02 -.346E-02 -.635E-02 -.166E+00 0.849E-06 -.114E+03 -.109E+02 -.423E-11 0.795E+02 0.110E+02 0.000E+00 0.346E+02 0.242E-01 -.169E-05 -.137E-01 0.166E+00 -.849E-06 0.114E+03 0.109E+02 0.122E-11 -.795E+02 -.110E+02 0.000E+00 -.346E+02 -.242E-01 0.169E-05 0.137E-01 0.344E+01 0.468E-05 -.117E+03 -.900E+01 -.105E-10 0.848E+02 0.554E+01 0.271E-19 0.327E+02 -.109E-02 0.200E-06 -.502E-02 -.344E+01 -.468E-05 0.117E+03 0.900E+01 0.253E-11 -.848E+02 -.554E+01 -.271E-19 -.327E+02 0.109E-02 -.200E-06 0.502E-02 0.198E+02 0.562E+02 0.216E+00 -.223E+02 -.241E+02 -.112E+02 0.248E+01 -.321E+02 0.111E+02 0.886E-02 -.170E-02 -.637E-02 -.198E+02 0.562E+02 -.216E+00 0.223E+02 -.241E+02 0.112E+02 -.248E+01 -.321E+02 -.111E+02 -.886E-02 -.170E-02 0.637E-02 -.198E+02 -.562E+02 -.216E+00 0.223E+02 0.241E+02 0.112E+02 -.248E+01 0.321E+02 -.111E+02 -.886E-02 0.170E-02 0.637E-02 0.198E+02 -.562E+02 0.216E+00 -.223E+02 0.241E+02 -.112E+02 0.248E+01 0.321E+02 0.111E+02 0.886E-02 0.170E-02 -.637E-02 0.170E+02 -.107E+03 0.156E+03 -.519E+02 0.100E+03 -.174E+03 0.350E+02 0.735E+01 0.185E+02 0.344E-02 0.138E-01 0.718E-02 -.170E+02 -.107E+03 -.156E+03 0.519E+02 0.100E+03 0.174E+03 -.350E+02 0.735E+01 -.185E+02 -.344E-02 0.138E-01 -.718E-02 -.170E+02 0.107E+03 -.156E+03 0.519E+02 -.100E+03 0.174E+03 -.350E+02 -.735E+01 -.185E+02 -.344E-02 -.138E-01 -.718E-02 0.170E+02 0.107E+03 0.156E+03 -.519E+02 -.100E+03 -.174E+03 0.350E+02 -.735E+01 0.185E+02 0.344E-02 -.138E-01 0.718E-02 0.216E+02 0.145E+03 0.216E+02 -.545E+02 -.136E+03 -.750E+01 0.329E+02 -.858E+01 -.141E+02 -.459E-02 -.466E-02 0.701E-02 -.216E+02 0.145E+03 -.216E+02 0.545E+02 -.136E+03 0.750E+01 -.329E+02 -.858E+01 0.141E+02 0.459E-02 -.466E-02 -.701E-02 -.216E+02 -.145E+03 -.216E+02 0.545E+02 0.136E+03 0.750E+01 -.329E+02 0.858E+01 0.141E+02 0.459E-02 0.466E-02 -.701E-02 0.216E+02 -.145E+03 0.216E+02 -.545E+02 0.136E+03 -.750E+01 0.329E+02 0.858E+01 -.141E+02 -.459E-02 0.466E-02 0.701E-02 -.193E+02 0.380E+02 -.277E+02 0.399E+02 -.159E+02 0.399E+02 -.206E+02 -.221E+02 -.123E+02 0.533E-02 0.702E-03 -.112E-02 0.193E+02 0.380E+02 0.277E+02 -.399E+02 -.159E+02 -.399E+02 0.206E+02 -.221E+02 0.123E+02 -.533E-02 0.703E-03 0.112E-02 0.193E+02 -.380E+02 0.277E+02 -.399E+02 0.159E+02 -.399E+02 0.206E+02 0.221E+02 0.123E+02 -.533E-02 -.702E-03 0.112E-02 -.193E+02 -.380E+02 -.277E+02 0.399E+02 0.159E+02 0.399E+02 -.206E+02 0.221E+02 -.123E+02 0.533E-02 -.703E-03 -.112E-02 0.293E+02 0.188E-04 -.509E+02 -.577E+02 0.686E-13 0.281E+02 0.284E+02 0.000E+00 0.228E+02 0.270E-02 0.358E-07 -.189E-01 -.293E+02 -.188E-04 0.509E+02 0.577E+02 0.275E-11 -.281E+02 -.284E+02 0.000E+00 -.228E+02 -.270E-02 -.358E-07 0.189E-01 -.697E+02 -.229E-05 -.431E+02 0.774E+02 -.636E-12 0.453E+02 -.777E+01 0.000E+00 -.214E+01 0.111E-03 -.444E-06 -.126E-02 0.697E+02 0.229E-05 0.431E+02 -.774E+02 0.179E-12 -.453E+02 0.777E+01 0.000E+00 0.214E+01 -.111E-03 0.444E-06 0.126E-02 0.393E+02 0.752E-07 -.854E+02 -.441E+02 -.853E-12 0.923E+02 0.480E+01 0.847E-21 -.695E+01 0.725E-03 -.175E-06 0.500E-03 -.393E+02 -.752E-07 0.854E+02 0.441E+02 0.461E-12 -.923E+02 -.480E+01 -.847E-21 0.695E+01 -.725E-03 0.175E-06 -.500E-03 -.545E+02 0.404E-05 -.383E+02 0.614E+02 -.110E-11 0.409E+02 -.691E+01 0.000E+00 -.255E+01 -.331E-03 0.101E-06 -.753E-03 0.545E+02 -.404E-05 0.383E+02 -.614E+02 0.885E-12 -.409E+02 0.691E+01 0.000E+00 0.255E+01 0.331E-03 -.101E-06 0.753E-03 0.466E+02 -.157E-06 -.918E+02 -.515E+02 -.210E-11 0.987E+02 0.499E+01 0.000E+00 -.679E+01 -.354E-03 -.818E-07 0.203E-04 -.466E+02 0.157E-06 0.918E+02 0.515E+02 0.151E-11 -.987E+02 -.499E+01 0.000E+00 0.679E+01 0.354E-03 0.818E-07 -.203E-04 -.357E+02 0.281E+02 -.484E+02 0.400E+02 -.301E+02 0.535E+02 -.434E+01 0.195E+01 -.509E+01 0.168E-03 -.928E-04 -.193E-03 0.357E+02 0.281E+02 0.484E+02 -.400E+02 -.301E+02 -.535E+02 0.434E+01 0.195E+01 0.509E+01 -.168E-03 -.927E-04 0.193E-03 0.357E+02 -.281E+02 0.484E+02 -.400E+02 0.301E+02 -.535E+02 0.434E+01 -.195E+01 0.509E+01 -.168E-03 0.928E-04 0.193E-03 -.357E+02 -.281E+02 -.484E+02 0.400E+02 0.301E+02 0.535E+02 -.434E+01 -.195E+01 -.509E+01 0.168E-03 0.927E-04 -.193E-03 0.432E+02 0.661E+02 0.175E+02 -.479E+02 -.722E+02 -.190E+02 0.464E+01 0.607E+01 0.160E+01 0.183E-03 -.442E-03 -.133E-03 -.432E+02 0.661E+02 -.175E+02 0.479E+02 -.722E+02 0.190E+02 -.464E+01 0.607E+01 -.160E+01 -.183E-03 -.442E-03 0.133E-03 -.432E+02 -.661E+02 -.175E+02 0.479E+02 0.722E+02 0.190E+02 -.464E+01 -.607E+01 -.160E+01 -.183E-03 0.442E-03 0.133E-03 0.432E+02 -.661E+02 0.175E+02 -.479E+02 0.722E+02 -.190E+02 0.464E+01 -.607E+01 0.160E+01 0.183E-03 0.442E-03 -.133E-03 -.629E+02 -.191E+02 0.459E+02 0.699E+02 0.188E+02 -.494E+02 -.700E+01 0.318E+00 0.352E+01 0.419E-04 0.110E-02 0.201E-03 0.629E+02 -.191E+02 -.459E+02 -.699E+02 0.188E+02 0.494E+02 0.700E+01 0.318E+00 -.352E+01 -.422E-04 0.111E-02 -.201E-03 0.629E+02 0.191E+02 -.459E+02 -.699E+02 -.188E+02 0.494E+02 0.700E+01 -.318E+00 -.352E+01 -.419E-04 -.110E-02 -.201E-03 -.629E+02 0.191E+02 0.459E+02 0.699E+02 -.188E+02 -.494E+02 -.700E+01 -.318E+00 0.352E+01 0.422E-04 -.111E-02 0.201E-03 -.185E+02 -.466E+02 -.232E+02 0.197E+02 0.503E+02 0.300E+02 -.120E+01 -.366E+01 -.687E+01 -.437E-03 0.551E-03 -.288E-03 0.185E+02 -.466E+02 0.232E+02 -.197E+02 0.503E+02 -.300E+02 0.120E+01 -.366E+01 0.687E+01 0.437E-03 0.551E-03 0.288E-03 0.185E+02 0.466E+02 0.232E+02 -.197E+02 -.503E+02 -.300E+02 0.120E+01 0.366E+01 0.687E+01 0.437E-03 -.551E-03 0.288E-03 -.185E+02 0.466E+02 -.232E+02 0.197E+02 -.503E+02 0.300E+02 -.120E+01 0.366E+01 -.687E+01 -.437E-03 -.551E-03 -.288E-03 -.330E+02 0.153E+02 0.587E+02 0.361E+02 -.126E+02 -.656E+02 -.310E+01 -.268E+01 0.697E+01 -.263E-03 0.302E-03 0.403E-04 0.330E+02 0.153E+02 -.587E+02 -.361E+02 -.126E+02 0.656E+02 0.310E+01 -.268E+01 -.697E+01 0.263E-03 0.301E-03 -.402E-04 0.330E+02 -.153E+02 -.587E+02 -.361E+02 0.126E+02 0.656E+02 0.310E+01 0.268E+01 -.697E+01 0.263E-03 -.302E-03 -.403E-04 -.330E+02 -.153E+02 0.587E+02 0.361E+02 0.126E+02 -.656E+02 -.310E+01 0.268E+01 0.697E+01 -.263E-03 -.301E-03 0.402E-04 -.424E+02 0.681E+02 -.119E+02 0.470E+02 -.741E+02 0.147E+02 -.460E+01 0.598E+01 -.279E+01 -.484E-03 0.164E-03 0.352E-03 0.424E+02 0.681E+02 0.119E+02 -.470E+02 -.741E+02 -.147E+02 0.460E+01 0.598E+01 0.279E+01 0.484E-03 0.164E-03 -.352E-03 0.424E+02 -.681E+02 0.119E+02 -.470E+02 0.741E+02 -.147E+02 0.460E+01 -.598E+01 0.279E+01 0.484E-03 -.164E-03 -.352E-03 -.424E+02 -.681E+02 -.119E+02 0.470E+02 0.741E+02 0.147E+02 -.460E+01 -.598E+01 -.279E+01 -.484E-03 -.164E-03 0.352E-03 -.154E+01 0.806E+02 -.493E+01 0.211E+01 -.883E+02 0.459E+01 -.610E+00 0.764E+01 0.321E+00 0.198E-03 0.269E-03 0.368E-04 0.154E+01 0.806E+02 0.493E+01 -.211E+01 -.883E+02 -.459E+01 0.610E+00 0.764E+01 -.321E+00 -.198E-03 0.269E-03 -.368E-04 0.154E+01 -.806E+02 0.493E+01 -.211E+01 0.883E+02 -.459E+01 0.610E+00 -.764E+01 -.321E+00 -.198E-03 -.269E-03 -.368E-04 -.154E+01 -.806E+02 -.493E+01 0.211E+01 0.883E+02 0.459E+01 -.610E+00 -.764E+01 0.321E+00 0.198E-03 -.269E-03 0.368E-04 0.429E+02 -.980E+01 0.220E+02 -.494E+02 0.115E+02 -.259E+02 0.646E+01 -.168E+01 0.395E+01 0.158E-03 0.194E-03 -.242E-03 -.429E+02 -.980E+01 -.220E+02 0.494E+02 0.115E+02 0.259E+02 -.646E+01 -.168E+01 -.395E+01 -.158E-03 0.195E-03 0.242E-03 -.429E+02 0.980E+01 -.220E+02 0.494E+02 -.115E+02 0.259E+02 -.646E+01 0.168E+01 -.395E+01 -.158E-03 -.194E-03 0.242E-03 0.429E+02 0.980E+01 0.220E+02 -.494E+02 -.115E+02 -.259E+02 0.646E+01 0.168E+01 0.395E+01 0.158E-03 -.195E-03 -.242E-03 -.595E+02 0.554E-05 0.175E+02 0.665E+02 0.641E-12 -.201E+02 -.698E+01 -.169E-20 0.259E+01 -.124E-02 0.172E-06 -.790E-03 0.595E+02 -.554E-05 -.175E+02 -.665E+02 -.757E-13 0.201E+02 0.698E+01 0.169E-20 -.259E+01 0.124E-02 -.172E-06 0.790E-03 0.133E+02 0.134E-05 -.798E+02 -.137E+02 0.407E-12 0.879E+02 0.432E+00 0.000E+00 -.810E+01 -.114E-03 0.135E-07 0.372E-03 -.133E+02 -.134E-05 0.798E+02 0.137E+02 0.853E-12 -.879E+02 -.432E+00 0.000E+00 0.810E+01 0.114E-03 -.135E-07 -.372E-03 ----------------------------------------------------------------------------------------------- 0.274E-10 -.249E-10 -.150E-09 -.417E-12 0.702E-12 -.725E-12 0.258E-13 -.178E-14 -.355E-14 -.485E-10 0.154E-10 0.543E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34805 0.00000 3.86211 0.000639 0.000000 0.012017 5.47675 0.00000 5.52119 -0.000639 0.000000 -0.012017 2.97455 0.00000 8.95582 0.004321 0.000000 0.005619 15.85024 0.00000 0.42748 -0.004321 0.000000 -0.005619 22.79826 4.93261 7.87127 -0.000832 0.005532 0.001475 15.69646 4.93261 1.43710 0.000832 0.005532 -0.001475 5.86150 3.09287 1.47457 0.000832 -0.005532 -0.001475 12.96330 3.09287 7.90873 -0.000832 -0.005532 0.001475 9.41240 0.00000 4.69165 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.49492 4.01274 4.71038 -0.000000 0.000000 -0.000000 14.32988 4.01274 4.67292 -0.000000 0.000000 -0.000000 19.45898 3.99442 2.21581 0.009779 0.005267 0.006297 19.03573 3.99442 7.09256 -0.009779 0.005267 -0.006297 9.20078 4.03106 7.13003 -0.009779 -0.005267 -0.006297 9.62402 4.03106 2.25327 0.009779 -0.005267 0.006297 21.12122 5.31832 4.81549 0.016511 -0.003356 -0.000400 17.37349 5.31832 4.49288 -0.016511 -0.003356 0.000400 7.53854 2.70716 4.53034 -0.016511 0.003356 0.000400 11.28626 2.70716 4.85296 0.016511 0.003356 -0.000400 16.89282 2.73339 9.23164 -0.040776 -0.008734 -0.015641 21.60190 2.73339 0.07672 0.040776 -0.008734 0.015641 11.76694 5.29209 0.11419 0.040776 0.008734 0.015641 7.05786 5.29209 9.26911 -0.040776 0.008734 -0.015641 3.74895 0.00000 2.72833 0.002673 0.000000 -0.008055 15.07585 0.00000 6.65497 -0.002673 0.000000 0.008055 2.14014 0.00000 5.96630 -0.000190 0.000000 -0.012770 16.68466 0.00000 3.41700 0.000190 0.000000 0.012770 23.16012 6.25425 1.15733 -0.002426 -0.006504 0.008535 15.33459 6.25425 8.15104 0.002426 -0.006504 -0.008535 5.49964 1.77123 8.18851 0.002426 0.006504 -0.008535 13.32516 1.77123 1.19479 -0.002426 0.006504 0.008535 20.27959 3.84454 8.66677 -0.002297 -0.005672 -0.007086 18.21512 3.84454 0.64160 0.002297 -0.005672 0.007086 8.38016 4.18094 0.67907 0.002297 0.005672 0.007086 10.44463 4.18094 8.70423 -0.002297 0.005672 -0.007086 20.67678 4.18316 3.96497 -0.013900 -0.024298 -0.034135 17.81793 4.18316 5.34340 0.013900 -0.024298 0.034135 7.98297 3.84232 5.38087 0.013900 0.024298 0.034135 10.84182 3.84232 4.00243 -0.013900 0.024298 -0.034135 20.55681 5.18080 6.16875 -0.005663 0.013372 0.028901 17.93790 5.18080 3.13962 0.005663 0.013372 -0.028901 8.10294 2.84468 3.17709 0.005663 -0.013372 -0.028901 10.72185 2.84468 6.20621 -0.005663 -0.013372 0.028901 20.68789 6.61120 4.18580 0.003908 -0.009776 -0.000882 17.80683 6.61120 5.12256 -0.003908 -0.009776 0.000882 7.97187 1.41428 5.16003 -0.003908 0.009776 0.000882 10.85293 1.41428 4.22327 0.003908 0.009776 -0.000882 20.25372 1.43368 9.00288 0.008204 0.013525 -0.001613 18.24099 1.43368 0.30548 -0.008204 0.013525 0.001613 8.40603 6.59180 0.34295 -0.008204 -0.013525 0.001613 10.41876 6.59180 9.04035 0.008204 -0.013525 -0.001613 21.07840 2.96148 1.46454 0.002190 -0.002952 -0.000676 17.41632 2.96148 7.84382 -0.002190 -0.002952 0.000676 7.58136 5.06399 7.88129 -0.002190 0.002952 0.000676 11.24344 5.06399 1.50201 0.002190 0.002952 -0.000676 22.60761 5.36686 4.89496 0.009688 0.015386 0.000250 15.88710 5.36686 4.41341 -0.009688 0.015386 -0.000250 6.05214 2.65862 4.45088 -0.009688 -0.015386 -0.000250 12.77265 2.65862 4.93242 0.009688 -0.015386 0.000250 3.40563 2.71039 0.16982 -0.045867 -0.018435 -0.007742 15.41916 2.71039 9.21348 0.045867 -0.018435 0.007742 25.25412 5.31509 9.17601 0.045867 0.018435 0.007742 13.24059 5.31509 0.13236 -0.045867 0.018435 -0.007742 0.56531 0.00000 2.00838 0.010213 0.000000 0.037686 18.25949 0.00000 7.37492 -0.010213 0.000000 -0.037686 9.97160 0.00000 6.64831 -0.020000 0.000000 -0.003824 8.85319 0.00000 2.73499 0.020000 0.000000 0.003824 3.63407 2.74595 6.11566 -0.003332 0.000480 0.006514 15.19073 2.74595 3.26764 0.003332 0.000480 -0.006514 25.02569 5.27953 3.23017 0.003332 -0.000480 -0.006514 13.46903 5.27953 6.07819 -0.003332 -0.000480 0.006514 20.17899 5.82070 1.56486 0.000297 0.013955 -0.005136 18.31573 5.82070 7.74350 -0.000297 0.013955 0.005136 8.48077 2.20478 7.78097 -0.000297 -0.013955 0.005136 10.34403 2.20478 1.60233 0.000297 -0.013955 -0.005136 19.82008 2.39974 6.02911 -0.009509 -0.008291 0.003816 18.67463 2.39974 3.27926 0.009509 -0.008291 -0.003816 8.83967 5.62573 3.31672 0.009509 0.008291 -0.003816 9.98512 5.62573 6.06658 -0.009509 0.008291 0.003816 3.57522 3.00565 3.20443 -0.006828 -0.000701 -0.001510 15.24958 3.00565 6.17887 0.006828 -0.000701 0.001510 25.08453 5.01983 6.14141 0.006828 0.000701 0.001510 13.41018 5.01983 3.16696 -0.006828 0.000701 -0.001510 12.30695 0.00000 7.82587 -0.000510 0.000000 0.019541 6.51784 0.00000 1.55743 0.000510 0.000000 -0.019541 1.50707 0.00000 2.28841 -0.033574 0.000000 -0.001855 17.31773 0.00000 7.09489 0.033574 0.000000 0.001855 0.02639 0.00000 2.81637 0.016552 0.000000 -0.022249 18.79841 0.00000 6.56693 -0.016552 0.000000 0.022249 10.90320 0.00000 7.00949 -0.019250 0.000000 0.004273 7.92159 0.00000 2.37381 0.019250 0.000000 -0.004273 9.40034 0.00000 7.43485 0.017247 0.000000 -0.006094 9.42446 0.00000 1.94845 -0.017247 0.000000 0.006094 4.25542 2.44040 6.84863 -0.009132 0.004956 -0.005924 14.56938 2.44040 2.53467 0.009132 0.004956 0.005924 24.40433 5.58508 2.49720 0.009132 -0.004956 0.005924 14.09038 5.58508 6.81117 -0.009132 -0.004956 -0.005924 3.05856 1.96697 5.92234 0.009142 0.010707 0.001212 15.76623 1.96697 3.46096 -0.009142 0.010707 -0.001212 25.60119 6.05851 3.42350 -0.009142 -0.010707 -0.001212 12.89352 6.05851 5.88487 0.009142 -0.010707 0.001212 21.07259 5.78445 1.14313 0.001906 -0.002221 -0.014219 17.42213 5.78445 8.16523 -0.001906 -0.002221 0.014219 7.58717 2.24103 8.20270 -0.001906 0.002221 0.014219 11.23763 2.24103 1.18060 0.001906 0.002221 -0.014219 20.35134 6.27655 2.42401 -0.000268 -0.007070 -0.006513 18.14338 6.27655 6.88436 0.000268 -0.007070 0.006513 8.30842 1.74893 6.92183 0.000268 0.007070 0.006513 10.51638 1.74893 2.46147 -0.000268 0.007070 -0.006513 20.21636 2.71530 5.18568 0.002119 -0.001083 -0.008736 18.27835 2.71530 4.12268 -0.002119 -0.001083 0.008736 8.44339 5.31018 4.16015 -0.002119 0.001083 0.008736 10.38141 5.31018 5.22315 0.002119 0.001083 -0.008736 20.39819 1.67495 6.35462 -0.000204 0.010189 0.011725 18.09652 1.67495 2.95375 0.000204 0.010189 -0.011725 8.26156 6.35052 2.99122 0.000204 -0.010189 -0.011725 10.56323 6.35052 6.39208 -0.000204 -0.010189 0.011725 3.64606 2.01901 3.15720 -0.006416 0.002692 -0.010287 15.17873 2.01901 6.22610 0.006416 0.002692 0.010287 25.01369 6.00647 6.18863 0.006416 -0.002692 0.010287 13.48102 6.00647 3.11973 -0.006416 -0.002692 -0.010287 22.41685 3.20808 2.62226 0.012641 -0.010714 0.009208 16.07787 3.20808 6.68610 -0.012641 -0.010714 -0.009208 6.24291 4.81740 6.72357 -0.012641 0.010714 -0.009208 12.58189 4.81740 2.65973 0.012641 0.010714 0.009208 13.24977 0.00000 7.51091 -0.005644 0.000000 0.002082 5.57502 0.00000 1.87239 0.005644 0.000000 -0.002082 12.28562 0.00000 8.80747 0.005003 0.000000 -0.003949 6.53917 0.00000 0.57583 -0.005003 0.000000 0.003949 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3138475435 eV energy without entropy= -689.3138475435 energy(sigma->0) = -689.31384754 d Force = 0.2593566E-03[ 0.230E-03, 0.288E-03] d Energy = 0.2639514E-03-0.459E-05 d Force = 0.7898987E+00[ 0.790E+00, 0.790E+00] d Ewald = 0.1109910E+01-0.320E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000264 1 .order -0.000267 -0.000296 -0.000239 (g-gl).g = 0.350E-02 g.g = 0.324E-02 gl.gl = 0.219E-02 g(Force) = 0.312E-02 g(Stress)= 0.123E-03 ortho =-0.355E-03 gamma = 1.60131 trial = 0.11047 opt step = 0.44186 (harmonic = 0.57274) maximal distance =0.00578996 next E = -689.314350 (d E = -0.00077) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3123773E-02 (-0.6469374E-01) number of electron 560.0000006 magnetization augmentation part 35.1260027 magnetization free energy = -0.676718416937E+03 energy without entropy= -0.676718416937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.1129521E-02 (-0.1333599E-02) number of electron 560.0000006 magnetization augmentation part 35.1311184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9350 0.9350 free energy = -0.676719546459E+03 energy without entropy= -0.676719546459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.6386315E-04 (-0.2342940E-04) number of electron 560.0000006 magnetization augmentation part 35.1321981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 1.0774 1.7915 free energy = -0.676719482596E+03 energy without entropy= -0.676719482596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1371169E-05 (-0.2018915E-04) number of electron 560.0000006 magnetization augmentation part 35.1317062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3650 2.1091 0.9930 0.9930 free energy = -0.676719483967E+03 energy without entropy= -0.676719483967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.3061214E-05 (-0.3123151E-05) number of electron 560.0000006 magnetization augmentation part 35.1317062 magnetization free energy = -0.676719487028E+03 energy without entropy= -0.676719487028E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3717 2 -35.3717 3 -34.8605 4 -34.8605 5 -34.8095 6 -34.8095 7 -34.8095 8 -34.8095 9 -38.9895 10 -38.7676 11 -38.8950 12 -38.8950 13 -38.8526 14 -38.8526 15 -38.8526 16 -38.8526 17 -95.1106 18 -95.1106 19 -95.1106 20 -95.1106 21 -94.6066 22 -94.6066 23 -94.6066 24 -94.6066 25 -93.7765 26 -93.7765 27 -93.5311 28 -93.5311 29 -93.1160 30 -93.1160 31 -93.1160 32 -93.1160 33 -74.2170 34 -74.2170 35 -74.2170 36 -74.2170 37 -74.6688 38 -74.6688 39 -74.6688 40 -74.6688 41 -74.5571 42 -74.5571 43 -74.5571 44 -74.5571 45 -74.8031 46 -74.8031 47 -74.8031 48 -74.8031 49 -74.2322 50 -74.2322 51 -74.2322 52 -74.2322 53 -74.3013 54 -74.3013 55 -74.3013 56 -74.3013 57 -74.6876 58 -74.6876 59 -74.6876 60 -74.6876 61 -73.9540 62 -73.9540 63 -73.9540 64 -73.9540 65 -75.0054 66 -75.0054 67 -74.7741 68 -74.7741 69 -75.0718 70 -75.0718 71 -75.0718 72 -75.0718 73 -74.6775 74 -74.6775 75 -74.6775 76 -74.6775 77 -75.1077 78 -75.1077 79 -75.1077 80 -75.1077 81 -74.9282 82 -74.9282 83 -74.9282 84 -74.9282 85 -75.0300 86 -75.0300 87 -38.5334 88 -38.5334 89 -38.9646 90 -38.9646 91 -37.9306 92 -37.9306 93 -38.8347 94 -38.8347 95 -38.1396 96 -38.1395 97 -38.1396 98 -38.1395 99 -38.6673 100 -38.6674 101 -38.6673 102 -38.6674 103 -38.0613 104 -38.0613 105 -38.0613 106 -38.0613 107 -38.3199 108 -38.3199 109 -38.3199 110 -38.3199 111 -38.6672 112 -38.6672 113 -38.6672 114 -38.6672 115 -38.6664 116 -38.6664 117 -38.6664 118 -38.6664 119 -38.4213 120 -38.4213 121 -38.4213 122 -38.4213 123 -38.1637 124 -38.1637 125 -38.1637 126 -38.1637 127 -38.5006 128 -38.5006 129 -38.6897 130 -38.6897 E-fermi : -0.0512 XC(G=0): -8.6456 alpha+bet : -7.8944 Fermi energy: -0.0511964412 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0937 2.00000 2 -28.0937 2.00000 3 -27.6065 2.00000 4 -27.6063 2.00000 5 -27.5487 2.00000 6 -27.5486 2.00000 7 -27.5419 2.00000 8 -27.5419 2.00000 9 -23.5734 2.00000 10 -23.5634 2.00000 11 -23.4987 2.00000 12 -23.4951 2.00000 13 -23.0394 2.00000 14 -23.0343 2.00000 15 -22.9822 2.00000 16 -22.9777 2.00000 17 -19.9289 2.00000 18 -19.9078 2.00000 19 -19.8390 2.00000 20 -19.8263 2.00000 21 -19.7950 2.00000 22 -19.7947 2.00000 23 -19.7704 2.00000 24 -19.7257 2.00000 25 -19.6846 2.00000 26 -19.6809 2.00000 27 -19.6732 2.00000 28 -19.6284 2.00000 29 -19.6221 2.00000 30 -19.6129 2.00000 31 -19.5751 2.00000 32 -19.5738 2.00000 33 -19.5586 2.00000 34 -19.5500 2.00000 35 -19.5377 2.00000 36 -19.5051 2.00000 37 -19.3695 2.00000 38 -19.3502 2.00000 39 -19.3147 2.00000 40 -19.3122 2.00000 41 -19.2985 2.00000 42 -19.2952 2.00000 43 -19.2527 2.00000 44 -19.2444 2.00000 45 -19.2367 2.00000 46 -19.2353 2.00000 47 -19.2013 2.00000 48 -19.1876 2.00000 49 -19.1549 2.00000 50 -19.1405 2.00000 51 -18.9006 2.00000 52 -18.8570 2.00000 53 -18.8347 2.00000 54 -18.8165 2.00000 55 -18.8114 2.00000 56 -18.7953 2.00000 57 -18.7692 2.00000 58 -18.7689 2.00000 59 -18.7351 2.00000 60 -18.7235 2.00000 61 -18.6823 2.00000 62 -18.6682 2.00000 63 -13.4461 2.00000 64 -13.4451 2.00000 65 -13.1402 2.00000 66 -13.1375 2.00000 67 -12.8914 2.00000 68 -12.8882 2.00000 69 -12.7494 2.00000 70 -12.7469 2.00000 71 -11.6163 2.00000 72 -11.6158 2.00000 73 -11.5937 2.00000 74 -11.5913 2.00000 75 -11.5557 2.00000 76 -11.5556 2.00000 77 -11.1654 2.00000 78 -11.1580 2.00000 79 -11.1428 2.00000 80 -11.1366 2.00000 81 -11.1227 2.00000 82 -11.1205 2.00000 83 -11.1131 2.00000 84 -11.1035 2.00000 85 -11.0923 2.00000 86 -11.0874 2.00000 87 -11.0705 2.00000 88 -11.0671 2.00000 89 -11.0444 2.00000 90 -11.0412 2.00000 91 -11.0410 2.00000 92 -11.0388 2.00000 93 -11.0296 2.00000 94 -11.0280 2.00000 95 -9.5867 2.00000 96 -9.4009 2.00000 97 -9.3496 2.00000 98 -9.1745 2.00000 99 -8.9756 2.00000 100 -8.7405 2.00000 101 -8.7349 2.00000 102 -8.6138 2.00000 103 -8.0749 2.00000 104 -7.9929 2.00000 105 -7.7823 2.00000 106 -7.7587 2.00000 107 -7.7442 2.00000 108 -7.7418 2.00000 109 -7.6831 2.00000 110 -7.6734 2.00000 111 -7.5682 2.00000 112 -7.5674 2.00000 113 -7.5176 2.00000 114 -7.5039 2.00000 115 -7.4779 2.00000 116 -7.4747 2.00000 117 -7.4363 2.00000 118 -7.4254 2.00000 119 -7.3907 2.00000 120 -7.2797 2.00000 121 -7.2743 2.00000 122 -7.2384 2.00000 123 -7.1636 2.00000 124 -7.1279 2.00000 125 -7.0659 2.00000 126 -7.0133 2.00000 127 -6.9890 2.00000 128 -6.8342 2.00000 129 -6.8340 2.00000 130 -6.7354 2.00000 131 -6.6900 2.00000 132 -6.6728 2.00000 133 -6.6630 2.00000 134 -6.6113 2.00000 135 -6.5708 2.00000 136 -6.5580 2.00000 137 -6.4133 2.00000 138 -6.3511 2.00000 139 -6.2652 2.00000 140 -6.2560 2.00000 141 -6.2348 2.00000 142 -6.1115 2.00000 143 -6.1096 2.00000 144 -6.1044 2.00000 145 -5.8938 2.00000 146 -5.8839 2.00000 147 -5.7083 2.00000 148 -5.6709 2.00000 149 -5.4284 2.00000 150 -5.3826 2.00000 151 -5.2153 2.00000 152 -5.1790 2.00000 153 -5.0122 2.00000 154 -4.9412 2.00000 155 -4.9339 2.00000 156 -4.8055 2.00000 157 -4.8047 2.00000 158 -4.7605 2.00000 159 -4.6532 2.00000 160 -4.6433 2.00000 161 -4.6200 2.00000 162 -4.5559 2.00000 163 -4.5068 2.00000 164 -4.4770 2.00000 165 -4.3552 2.00000 166 -4.3397 2.00000 167 -4.1533 2.00000 168 -4.1343 2.00000 169 -3.8952 2.00000 170 -3.8024 2.00000 171 -3.7905 2.00000 172 -3.7806 2.00000 173 -3.6958 2.00000 174 -3.6716 2.00000 175 -3.6023 2.00000 176 -3.5434 2.00000 177 -3.4919 2.00000 178 -3.4582 2.00000 179 -3.4565 2.00000 180 -3.3903 2.00000 181 -3.3321 2.00000 182 -3.2817 2.00000 183 -3.2669 2.00000 184 -3.2394 2.00000 185 -3.2285 2.00000 186 -3.2181 2.00000 187 -3.1807 2.00000 188 -3.1665 2.00000 189 -3.0936 2.00000 190 -3.0920 2.00000 191 -3.0909 2.00000 192 -3.0149 2.00000 193 -2.9488 2.00000 194 -2.9446 2.00000 195 -2.8766 2.00000 196 -2.8486 2.00000 197 -2.8344 2.00000 198 -2.8107 2.00000 199 -2.7722 2.00000 200 -2.7409 2.00000 201 -2.7310 2.00000 202 -2.7082 2.00000 203 -2.5568 2.00000 204 -2.5107 2.00000 205 -2.5096 2.00000 206 -2.4800 2.00000 207 -2.4761 2.00000 208 -2.4634 2.00000 209 -2.3738 2.00000 210 -2.3404 2.00000 211 -2.3327 2.00000 212 -2.3254 2.00000 213 -2.2770 2.00000 214 -2.2483 2.00000 215 -2.2392 2.00000 216 -2.2031 2.00000 217 -2.1493 2.00000 218 -2.1078 2.00000 219 -1.9929 2.00000 220 -1.9656 2.00000 221 -1.9416 2.00000 222 -1.8936 2.00000 223 -1.8132 2.00000 224 -1.8122 2.00000 225 -1.7865 2.00000 226 -1.7817 2.00000 227 -1.7486 2.00000 228 -1.6534 2.00000 229 -1.6421 2.00000 230 -1.6352 2.00000 231 -1.5719 2.00000 232 -1.5705 2.00000 233 -1.5402 2.00000 234 -1.5244 2.00000 235 -1.4296 2.00000 236 -1.4237 2.00000 237 -1.3996 2.00000 238 -1.3882 2.00000 239 -1.3631 2.00000 240 -1.3380 2.00000 241 -1.3256 2.00000 242 -1.3053 2.00000 243 -1.2964 2.00000 244 -1.2861 2.00000 245 -1.2379 2.00000 246 -1.2281 2.00000 247 -1.2158 2.00000 248 -1.1890 2.00000 249 -1.1662 2.00000 250 -1.1429 2.00000 251 -1.0954 2.00000 252 -1.0701 2.00000 253 -1.0699 2.00000 254 -1.0653 2.00000 255 -1.0278 2.00000 256 -0.9848 2.00000 257 -0.9715 2.00000 258 -0.9338 2.00000 259 -0.9272 2.00000 260 -0.9122 2.00000 261 -0.8878 2.00000 262 -0.8852 2.00000 263 -0.8790 2.00000 264 -0.8705 2.00000 265 -0.8405 2.00000 266 -0.8308 2.00000 267 -0.7677 2.00000 268 -0.7287 2.00000 269 -0.7024 2.00000 270 -0.6539 2.00000 271 -0.6398 2.00000 272 -0.6326 2.00000 273 -0.6161 2.00000 274 -0.6079 2.00000 275 -0.5691 2.00000 276 -0.5459 2.00000 277 -0.4642 2.00000 278 -0.4630 2.00000 279 -0.3605 2.00000 280 -0.3254 2.00000 281 4.6502 0.00000 282 5.7685 0.00000 283 5.9348 0.00000 284 6.3774 0.00000 285 6.4066 0.00000 286 6.5402 0.00000 287 6.5410 0.00000 288 6.6682 0.00000 289 6.8394 0.00000 290 6.8812 0.00000 291 7.0876 0.00000 292 7.1385 0.00000 293 7.1806 0.00000 294 7.2399 0.00000 295 7.2783 0.00000 296 7.3236 0.00000 297 7.3660 0.00000 298 7.3962 0.00000 299 7.6478 0.00000 300 7.7005 0.00000 301 7.7269 0.00000 302 7.7377 0.00000 303 7.7412 0.00000 304 7.7654 0.00000 305 7.7928 0.00000 306 7.8574 0.00000 307 7.8881 0.00000 308 7.9140 0.00000 309 7.9189 0.00000 310 7.9482 0.00000 311 7.9667 0.00000 312 7.9802 0.00000 313 8.0054 0.00000 314 8.0554 0.00000 315 8.1061 0.00000 316 8.1211 0.00000 317 8.1235 0.00000 318 8.1759 0.00000 319 8.1897 0.00000 320 8.2047 0.00000 321 8.2532 0.00000 322 8.2883 0.00000 323 8.3136 0.00000 324 8.4259 0.00000 325 8.4325 0.00000 326 8.4389 0.00000 327 8.4419 0.00000 328 8.4439 0.00000 329 8.5346 0.00000 330 8.5566 0.00000 331 8.6347 0.00000 332 8.6366 0.00000 333 8.6398 0.00000 334 8.6955 0.00000 335 8.7154 0.00000 336 8.7804 0.00000 337 8.8209 0.00000 338 8.8413 0.00000 339 8.9115 0.00000 340 8.9278 0.00000 341 8.9373 0.00000 342 8.9704 0.00000 343 9.0155 0.00000 344 9.0313 0.00000 345 9.0415 0.00000 346 9.1247 0.00000 347 9.1338 0.00000 348 9.1426 0.00000 349 9.1715 0.00000 350 9.1834 0.00000 351 9.2137 0.00000 352 9.2408 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0937 2.00000 2 -28.0937 2.00000 3 -27.6064 2.00000 4 -27.6064 2.00000 5 -27.5486 2.00000 6 -27.5486 2.00000 7 -27.5419 2.00000 8 -27.5419 2.00000 9 -23.5726 2.00000 10 -23.5642 2.00000 11 -23.4995 2.00000 12 -23.4942 2.00000 13 -23.0400 2.00000 14 -23.0338 2.00000 15 -22.9816 2.00000 16 -22.9783 2.00000 17 -19.9247 2.00000 18 -19.9127 2.00000 19 -19.8363 2.00000 20 -19.8251 2.00000 21 -19.7968 2.00000 22 -19.7956 2.00000 23 -19.7683 2.00000 24 -19.7334 2.00000 25 -19.6827 2.00000 26 -19.6798 2.00000 27 -19.6686 2.00000 28 -19.6275 2.00000 29 -19.6192 2.00000 30 -19.6184 2.00000 31 -19.5816 2.00000 32 -19.5735 2.00000 33 -19.5534 2.00000 34 -19.5502 2.00000 35 -19.5385 2.00000 36 -19.5043 2.00000 37 -19.3685 2.00000 38 -19.3510 2.00000 39 -19.3176 2.00000 40 -19.3071 2.00000 41 -19.2986 2.00000 42 -19.2971 2.00000 43 -19.2482 2.00000 44 -19.2463 2.00000 45 -19.2432 2.00000 46 -19.2345 2.00000 47 -19.1938 2.00000 48 -19.1913 2.00000 49 -19.1514 2.00000 50 -19.1448 2.00000 51 -18.9005 2.00000 52 -18.8575 2.00000 53 -18.8347 2.00000 54 -18.8172 2.00000 55 -18.8113 2.00000 56 -18.7946 2.00000 57 -18.7694 2.00000 58 -18.7680 2.00000 59 -18.7351 2.00000 60 -18.7238 2.00000 61 -18.6827 2.00000 62 -18.6680 2.00000 63 -13.4460 2.00000 64 -13.4453 2.00000 65 -13.1404 2.00000 66 -13.1372 2.00000 67 -12.8901 2.00000 68 -12.8896 2.00000 69 -12.7483 2.00000 70 -12.7477 2.00000 71 -11.6165 2.00000 72 -11.6160 2.00000 73 -11.5929 2.00000 74 -11.5920 2.00000 75 -11.5557 2.00000 76 -11.5556 2.00000 77 -11.1623 2.00000 78 -11.1621 2.00000 79 -11.1409 2.00000 80 -11.1405 2.00000 81 -11.1172 2.00000 82 -11.1164 2.00000 83 -11.1136 2.00000 84 -11.1125 2.00000 85 -11.0884 2.00000 86 -11.0882 2.00000 87 -11.0691 2.00000 88 -11.0690 2.00000 89 -11.0434 2.00000 90 -11.0431 2.00000 91 -11.0400 2.00000 92 -11.0399 2.00000 93 -11.0287 2.00000 94 -11.0286 2.00000 95 -9.5808 2.00000 96 -9.4103 2.00000 97 -9.3450 2.00000 98 -9.1872 2.00000 99 -8.9375 2.00000 100 -8.7851 2.00000 101 -8.7265 2.00000 102 -8.6061 2.00000 103 -8.0489 2.00000 104 -8.0197 2.00000 105 -7.7926 2.00000 106 -7.7640 2.00000 107 -7.7351 2.00000 108 -7.7098 2.00000 109 -7.6954 2.00000 110 -7.6420 2.00000 111 -7.6167 2.00000 112 -7.5536 2.00000 113 -7.5411 2.00000 114 -7.5290 2.00000 115 -7.4790 2.00000 116 -7.4414 2.00000 117 -7.4248 2.00000 118 -7.4045 2.00000 119 -7.3758 2.00000 120 -7.3230 2.00000 121 -7.2642 2.00000 122 -7.2123 2.00000 123 -7.1750 2.00000 124 -7.1444 2.00000 125 -7.0518 2.00000 126 -7.0139 2.00000 127 -6.9637 2.00000 128 -6.9625 2.00000 129 -6.7851 2.00000 130 -6.7298 2.00000 131 -6.6729 2.00000 132 -6.6689 2.00000 133 -6.6415 2.00000 134 -6.6069 2.00000 135 -6.5687 2.00000 136 -6.5543 2.00000 137 -6.4350 2.00000 138 -6.3423 2.00000 139 -6.2723 2.00000 140 -6.2495 2.00000 141 -6.2454 2.00000 142 -6.1141 2.00000 143 -6.1076 2.00000 144 -6.1034 2.00000 145 -5.9023 2.00000 146 -5.8765 2.00000 147 -5.7005 2.00000 148 -5.6771 2.00000 149 -5.4119 2.00000 150 -5.3934 2.00000 151 -5.2400 2.00000 152 -5.1772 2.00000 153 -4.9939 2.00000 154 -4.9701 2.00000 155 -4.8633 2.00000 156 -4.8213 2.00000 157 -4.7599 2.00000 158 -4.7355 2.00000 159 -4.7201 2.00000 160 -4.6565 2.00000 161 -4.6370 2.00000 162 -4.5537 2.00000 163 -4.4876 2.00000 164 -4.4829 2.00000 165 -4.3604 2.00000 166 -4.3513 2.00000 167 -4.1602 2.00000 168 -4.1304 2.00000 169 -3.9097 2.00000 170 -3.8119 2.00000 171 -3.7801 2.00000 172 -3.7670 2.00000 173 -3.6875 2.00000 174 -3.6783 2.00000 175 -3.6089 2.00000 176 -3.5655 2.00000 177 -3.4761 2.00000 178 -3.4738 2.00000 179 -3.4519 2.00000 180 -3.4056 2.00000 181 -3.3274 2.00000 182 -3.2867 2.00000 183 -3.2606 2.00000 184 -3.2416 2.00000 185 -3.1945 2.00000 186 -3.1911 2.00000 187 -3.1706 2.00000 188 -3.1418 2.00000 189 -3.1413 2.00000 190 -3.0996 2.00000 191 -3.0726 2.00000 192 -3.0100 2.00000 193 -2.9606 2.00000 194 -2.9391 2.00000 195 -2.9225 2.00000 196 -2.8506 2.00000 197 -2.8330 2.00000 198 -2.7837 2.00000 199 -2.7530 2.00000 200 -2.7472 2.00000 201 -2.7419 2.00000 202 -2.6919 2.00000 203 -2.5264 2.00000 204 -2.5147 2.00000 205 -2.5073 2.00000 206 -2.4947 2.00000 207 -2.4746 2.00000 208 -2.4711 2.00000 209 -2.3853 2.00000 210 -2.3482 2.00000 211 -2.3230 2.00000 212 -2.3196 2.00000 213 -2.2726 2.00000 214 -2.2485 2.00000 215 -2.2419 2.00000 216 -2.2071 2.00000 217 -2.1408 2.00000 218 -2.1164 2.00000 219 -1.9791 2.00000 220 -1.9660 2.00000 221 -1.9486 2.00000 222 -1.9457 2.00000 223 -1.8284 2.00000 224 -1.8094 2.00000 225 -1.7749 2.00000 226 -1.7589 2.00000 227 -1.7075 2.00000 228 -1.6797 2.00000 229 -1.6482 2.00000 230 -1.6437 2.00000 231 -1.5630 2.00000 232 -1.5584 2.00000 233 -1.5542 2.00000 234 -1.4951 2.00000 235 -1.4704 2.00000 236 -1.4050 2.00000 237 -1.4018 2.00000 238 -1.3789 2.00000 239 -1.3517 2.00000 240 -1.3434 2.00000 241 -1.3411 2.00000 242 -1.3229 2.00000 243 -1.2798 2.00000 244 -1.2646 2.00000 245 -1.2515 2.00000 246 -1.2449 2.00000 247 -1.1924 2.00000 248 -1.1889 2.00000 249 -1.1736 2.00000 250 -1.1196 2.00000 251 -1.0969 2.00000 252 -1.0968 2.00000 253 -1.0799 2.00000 254 -1.0559 2.00000 255 -1.0413 2.00000 256 -0.9822 2.00000 257 -0.9625 2.00000 258 -0.9349 2.00000 259 -0.9284 2.00000 260 -0.9174 2.00000 261 -0.9061 2.00000 262 -0.8949 2.00000 263 -0.8814 2.00000 264 -0.8765 2.00000 265 -0.8049 2.00000 266 -0.7987 2.00000 267 -0.7781 2.00000 268 -0.7210 2.00000 269 -0.6909 2.00000 270 -0.6533 2.00000 271 -0.6471 2.00000 272 -0.6373 2.00000 273 -0.6273 2.00000 274 -0.6156 2.00000 275 -0.5622 2.00000 276 -0.5586 2.00000 277 -0.5108 2.00000 278 -0.3903 2.00000 279 -0.3724 2.00000 280 -0.3476 2.00000 281 5.0249 0.00000 282 5.1371 0.00000 283 6.0979 0.00000 284 6.1479 0.00000 285 6.5104 0.00000 286 6.5251 0.00000 287 6.5458 0.00000 288 6.7442 0.00000 289 6.9243 0.00000 290 7.0698 0.00000 291 7.0810 0.00000 292 7.1299 0.00000 293 7.2503 0.00000 294 7.2692 0.00000 295 7.3138 0.00000 296 7.3664 0.00000 297 7.3876 0.00000 298 7.5404 0.00000 299 7.5480 0.00000 300 7.6100 0.00000 301 7.6428 0.00000 302 7.6804 0.00000 303 7.7472 0.00000 304 7.7558 0.00000 305 7.8018 0.00000 306 7.8018 0.00000 307 7.8545 0.00000 308 7.8897 0.00000 309 7.9059 0.00000 310 7.9177 0.00000 311 7.9650 0.00000 312 7.9679 0.00000 313 8.0320 0.00000 314 8.0443 0.00000 315 8.0706 0.00000 316 8.0860 0.00000 317 8.1597 0.00000 318 8.1957 0.00000 319 8.2127 0.00000 320 8.2616 0.00000 321 8.2700 0.00000 322 8.2986 0.00000 323 8.3469 0.00000 324 8.3603 0.00000 325 8.3733 0.00000 326 8.4103 0.00000 327 8.4249 0.00000 328 8.4456 0.00000 329 8.5095 0.00000 330 8.5370 0.00000 331 8.5834 0.00000 332 8.5865 0.00000 333 8.6555 0.00000 334 8.7351 0.00000 335 8.7382 0.00000 336 8.8266 0.00000 337 8.8276 0.00000 338 8.8499 0.00000 339 8.8671 0.00000 340 8.9445 0.00000 341 8.9698 0.00000 342 8.9745 0.00000 343 8.9928 0.00000 344 9.0090 0.00000 345 9.0390 0.00000 346 9.0744 0.00000 347 9.1432 0.00000 348 9.1734 0.00000 349 9.2167 0.00000 350 9.2306 0.00000 351 9.2357 0.00000 352 9.2557 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0937 2.00000 2 -28.0937 2.00000 3 -27.6065 2.00000 4 -27.6063 2.00000 5 -27.5487 2.00000 6 -27.5486 2.00000 7 -27.5419 2.00000 8 -27.5418 2.00000 9 -23.5718 2.00000 10 -23.5650 2.00000 11 -23.5003 2.00000 12 -23.4934 2.00000 13 -23.0406 2.00000 14 -23.0332 2.00000 15 -22.9810 2.00000 16 -22.9790 2.00000 17 -19.9307 2.00000 18 -19.9050 2.00000 19 -19.8358 2.00000 20 -19.8253 2.00000 21 -19.7992 2.00000 22 -19.7954 2.00000 23 -19.7635 2.00000 24 -19.7403 2.00000 25 -19.6877 2.00000 26 -19.6698 2.00000 27 -19.6689 2.00000 28 -19.6321 2.00000 29 -19.6208 2.00000 30 -19.6182 2.00000 31 -19.5820 2.00000 32 -19.5729 2.00000 33 -19.5508 2.00000 34 -19.5495 2.00000 35 -19.5412 2.00000 36 -19.5033 2.00000 37 -19.3652 2.00000 38 -19.3524 2.00000 39 -19.3225 2.00000 40 -19.3008 2.00000 41 -19.3005 2.00000 42 -19.2981 2.00000 43 -19.2474 2.00000 44 -19.2468 2.00000 45 -19.2425 2.00000 46 -19.2378 2.00000 47 -19.1944 2.00000 48 -19.1867 2.00000 49 -19.1497 2.00000 50 -19.1487 2.00000 51 -18.9002 2.00000 52 -18.8582 2.00000 53 -18.8346 2.00000 54 -18.8182 2.00000 55 -18.8109 2.00000 56 -18.7939 2.00000 57 -18.7699 2.00000 58 -18.7672 2.00000 59 -18.7351 2.00000 60 -18.7240 2.00000 61 -18.6832 2.00000 62 -18.6678 2.00000 63 -13.4468 2.00000 64 -13.4445 2.00000 65 -13.1405 2.00000 66 -13.1369 2.00000 67 -12.8909 2.00000 68 -12.8887 2.00000 69 -12.7498 2.00000 70 -12.7462 2.00000 71 -11.6172 2.00000 72 -11.6157 2.00000 73 -11.5927 2.00000 74 -11.5921 2.00000 75 -11.5558 2.00000 76 -11.5555 2.00000 77 -11.1650 2.00000 78 -11.1582 2.00000 79 -11.1431 2.00000 80 -11.1359 2.00000 81 -11.1220 2.00000 82 -11.1216 2.00000 83 -11.1126 2.00000 84 -11.1048 2.00000 85 -11.0933 2.00000 86 -11.0870 2.00000 87 -11.0707 2.00000 88 -11.0668 2.00000 89 -11.0450 2.00000 90 -11.0422 2.00000 91 -11.0404 2.00000 92 -11.0383 2.00000 93 -11.0295 2.00000 94 -11.0281 2.00000 95 -9.5809 2.00000 96 -9.4031 2.00000 97 -9.3472 2.00000 98 -9.1826 2.00000 99 -8.9440 2.00000 100 -8.7788 2.00000 101 -8.7781 2.00000 102 -8.5583 2.00000 103 -8.0634 2.00000 104 -7.9842 2.00000 105 -7.8031 2.00000 106 -7.7947 2.00000 107 -7.7236 2.00000 108 -7.7060 2.00000 109 -7.6968 2.00000 110 -7.6695 2.00000 111 -7.6194 2.00000 112 -7.5421 2.00000 113 -7.5065 2.00000 114 -7.4979 2.00000 115 -7.4856 2.00000 116 -7.4750 2.00000 117 -7.4245 2.00000 118 -7.3938 2.00000 119 -7.3560 2.00000 120 -7.3441 2.00000 121 -7.2658 2.00000 122 -7.2310 2.00000 123 -7.1981 2.00000 124 -7.1339 2.00000 125 -7.0657 2.00000 126 -7.0070 2.00000 127 -6.9456 2.00000 128 -6.9078 2.00000 129 -6.8620 2.00000 130 -6.7388 2.00000 131 -6.6621 2.00000 132 -6.6574 2.00000 133 -6.6449 2.00000 134 -6.5861 2.00000 135 -6.5763 2.00000 136 -6.5464 2.00000 137 -6.4160 2.00000 138 -6.3703 2.00000 139 -6.2682 2.00000 140 -6.2497 2.00000 141 -6.2419 2.00000 142 -6.1162 2.00000 143 -6.1106 2.00000 144 -6.0994 2.00000 145 -5.9124 2.00000 146 -5.8684 2.00000 147 -5.6921 2.00000 148 -5.6803 2.00000 149 -5.4468 2.00000 150 -5.3493 2.00000 151 -5.2606 2.00000 152 -5.1760 2.00000 153 -5.0232 2.00000 154 -4.9409 2.00000 155 -4.8681 2.00000 156 -4.7896 2.00000 157 -4.7297 2.00000 158 -4.7244 2.00000 159 -4.7084 2.00000 160 -4.6968 2.00000 161 -4.6484 2.00000 162 -4.5641 2.00000 163 -4.5505 2.00000 164 -4.4243 2.00000 165 -4.3671 2.00000 166 -4.3583 2.00000 167 -4.1641 2.00000 168 -4.1263 2.00000 169 -3.9259 2.00000 170 -3.7945 2.00000 171 -3.7795 2.00000 172 -3.7707 2.00000 173 -3.7078 2.00000 174 -3.6806 2.00000 175 -3.5733 2.00000 176 -3.5614 2.00000 177 -3.4883 2.00000 178 -3.4784 2.00000 179 -3.4304 2.00000 180 -3.4154 2.00000 181 -3.3427 2.00000 182 -3.2946 2.00000 183 -3.2462 2.00000 184 -3.2400 2.00000 185 -3.2141 2.00000 186 -3.1804 2.00000 187 -3.1785 2.00000 188 -3.1542 2.00000 189 -3.1078 2.00000 190 -3.1020 2.00000 191 -3.0616 2.00000 192 -3.0556 2.00000 193 -2.9611 2.00000 194 -2.9254 2.00000 195 -2.8812 2.00000 196 -2.8438 2.00000 197 -2.8158 2.00000 198 -2.7813 2.00000 199 -2.7762 2.00000 200 -2.7682 2.00000 201 -2.7219 2.00000 202 -2.6924 2.00000 203 -2.5533 2.00000 204 -2.5211 2.00000 205 -2.4988 2.00000 206 -2.4848 2.00000 207 -2.4793 2.00000 208 -2.4432 2.00000 209 -2.3950 2.00000 210 -2.3583 2.00000 211 -2.3478 2.00000 212 -2.2917 2.00000 213 -2.2501 2.00000 214 -2.2491 2.00000 215 -2.2457 2.00000 216 -2.2172 2.00000 217 -2.1332 2.00000 218 -2.1320 2.00000 219 -1.9945 2.00000 220 -1.9766 2.00000 221 -1.9358 2.00000 222 -1.8655 2.00000 223 -1.8338 2.00000 224 -1.8272 2.00000 225 -1.8214 2.00000 226 -1.7804 2.00000 227 -1.7219 2.00000 228 -1.6758 2.00000 229 -1.6417 2.00000 230 -1.6215 2.00000 231 -1.5848 2.00000 232 -1.5577 2.00000 233 -1.5528 2.00000 234 -1.4777 2.00000 235 -1.4436 2.00000 236 -1.4349 2.00000 237 -1.3960 2.00000 238 -1.3917 2.00000 239 -1.3688 2.00000 240 -1.3419 2.00000 241 -1.3402 2.00000 242 -1.3218 2.00000 243 -1.3091 2.00000 244 -1.2618 2.00000 245 -1.2454 2.00000 246 -1.2236 2.00000 247 -1.2052 2.00000 248 -1.1946 2.00000 249 -1.1546 2.00000 250 -1.1384 2.00000 251 -1.0957 2.00000 252 -1.0666 2.00000 253 -1.0614 2.00000 254 -1.0407 2.00000 255 -1.0255 2.00000 256 -0.9873 2.00000 257 -0.9695 2.00000 258 -0.9584 2.00000 259 -0.9540 2.00000 260 -0.9219 2.00000 261 -0.9203 2.00000 262 -0.8970 2.00000 263 -0.8736 2.00000 264 -0.8524 2.00000 265 -0.8074 2.00000 266 -0.7913 2.00000 267 -0.7705 2.00000 268 -0.7241 2.00000 269 -0.6805 2.00000 270 -0.6802 2.00000 271 -0.6453 2.00000 272 -0.6332 2.00000 273 -0.6288 2.00000 274 -0.6122 2.00000 275 -0.5672 2.00000 276 -0.5542 2.00000 277 -0.4993 2.00000 278 -0.4363 2.00000 279 -0.3681 2.00000 280 -0.3178 2.00000 281 5.2306 0.00000 282 5.3617 0.00000 283 5.3876 0.00000 284 6.0283 0.00000 285 6.4687 0.00000 286 6.6227 0.00000 287 6.8167 0.00000 288 6.8191 0.00000 289 7.0028 0.00000 290 7.0973 0.00000 291 7.1279 0.00000 292 7.1483 0.00000 293 7.1827 0.00000 294 7.3549 0.00000 295 7.3556 0.00000 296 7.3683 0.00000 297 7.3893 0.00000 298 7.4582 0.00000 299 7.5808 0.00000 300 7.5923 0.00000 301 7.6420 0.00000 302 7.6843 0.00000 303 7.7110 0.00000 304 7.7226 0.00000 305 7.7772 0.00000 306 7.8132 0.00000 307 7.8471 0.00000 308 7.8560 0.00000 309 7.8981 0.00000 310 7.8996 0.00000 311 7.9544 0.00000 312 7.9631 0.00000 313 8.0290 0.00000 314 8.0349 0.00000 315 8.1173 0.00000 316 8.1204 0.00000 317 8.1729 0.00000 318 8.1875 0.00000 319 8.2132 0.00000 320 8.2216 0.00000 321 8.2379 0.00000 322 8.2657 0.00000 323 8.3838 0.00000 324 8.3908 0.00000 325 8.4161 0.00000 326 8.4376 0.00000 327 8.4706 0.00000 328 8.4950 0.00000 329 8.5069 0.00000 330 8.5394 0.00000 331 8.5675 0.00000 332 8.6343 0.00000 333 8.7009 0.00000 334 8.7417 0.00000 335 8.7424 0.00000 336 8.7691 0.00000 337 8.7827 0.00000 338 8.8151 0.00000 339 8.8272 0.00000 340 8.8361 0.00000 341 8.8479 0.00000 342 8.9226 0.00000 343 8.9498 0.00000 344 9.0279 0.00000 345 9.0522 0.00000 346 9.0585 0.00000 347 9.0658 0.00000 348 9.1176 0.00000 349 9.1504 0.00000 350 9.2044 0.00000 351 9.2996 0.00000 352 9.3067 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0937 2.00000 2 -28.0937 2.00000 3 -27.6065 2.00000 4 -27.6063 2.00000 5 -27.5487 2.00000 6 -27.5486 2.00000 7 -27.5419 2.00000 8 -27.5419 2.00000 9 -23.5732 2.00000 10 -23.5632 2.00000 11 -23.4985 2.00000 12 -23.4950 2.00000 13 -23.0395 2.00000 14 -23.0345 2.00000 15 -22.9823 2.00000 16 -22.9777 2.00000 17 -19.9334 2.00000 18 -19.9124 2.00000 19 -19.8354 2.00000 20 -19.8295 2.00000 21 -19.7969 2.00000 22 -19.7929 2.00000 23 -19.7713 2.00000 24 -19.7174 2.00000 25 -19.6889 2.00000 26 -19.6805 2.00000 27 -19.6511 2.00000 28 -19.6434 2.00000 29 -19.6207 2.00000 30 -19.6119 2.00000 31 -19.5802 2.00000 32 -19.5712 2.00000 33 -19.5645 2.00000 34 -19.5482 2.00000 35 -19.5443 2.00000 36 -19.4902 2.00000 37 -19.3675 2.00000 38 -19.3493 2.00000 39 -19.3147 2.00000 40 -19.3112 2.00000 41 -19.2975 2.00000 42 -19.2962 2.00000 43 -19.2535 2.00000 44 -19.2441 2.00000 45 -19.2403 2.00000 46 -19.2221 2.00000 47 -19.1947 2.00000 48 -19.1881 2.00000 49 -19.1653 2.00000 50 -19.1469 2.00000 51 -18.9006 2.00000 52 -18.8577 2.00000 53 -18.8357 2.00000 54 -18.8191 2.00000 55 -18.8123 2.00000 56 -18.7952 2.00000 57 -18.7712 2.00000 58 -18.7692 2.00000 59 -18.7346 2.00000 60 -18.7230 2.00000 61 -18.6821 2.00000 62 -18.6679 2.00000 63 -13.4518 2.00000 64 -13.4517 2.00000 65 -13.1305 2.00000 66 -13.1270 2.00000 67 -12.8929 2.00000 68 -12.8895 2.00000 69 -12.7499 2.00000 70 -12.7456 2.00000 71 -11.6169 2.00000 72 -11.6166 2.00000 73 -11.5936 2.00000 74 -11.5918 2.00000 75 -11.5571 2.00000 76 -11.5564 2.00000 77 -11.1663 2.00000 78 -11.1589 2.00000 79 -11.1433 2.00000 80 -11.1370 2.00000 81 -11.1225 2.00000 82 -11.1201 2.00000 83 -11.1136 2.00000 84 -11.1046 2.00000 85 -11.0925 2.00000 86 -11.0873 2.00000 87 -11.0706 2.00000 88 -11.0675 2.00000 89 -11.0433 2.00000 90 -11.0426 2.00000 91 -11.0413 2.00000 92 -11.0388 2.00000 93 -11.0298 2.00000 94 -11.0283 2.00000 95 -9.5613 2.00000 96 -9.3671 2.00000 97 -9.3242 2.00000 98 -9.1432 2.00000 99 -8.9996 2.00000 100 -8.7984 2.00000 101 -8.7916 2.00000 102 -8.6466 2.00000 103 -8.0368 2.00000 104 -7.9923 2.00000 105 -7.8246 2.00000 106 -7.7563 2.00000 107 -7.7502 2.00000 108 -7.7358 2.00000 109 -7.6942 2.00000 110 -7.6896 2.00000 111 -7.5766 2.00000 112 -7.5613 2.00000 113 -7.5290 2.00000 114 -7.5272 2.00000 115 -7.4795 2.00000 116 -7.4448 2.00000 117 -7.4379 2.00000 118 -7.3907 2.00000 119 -7.3460 2.00000 120 -7.3080 2.00000 121 -7.2956 2.00000 122 -7.2567 2.00000 123 -7.1365 2.00000 124 -7.1283 2.00000 125 -7.0519 2.00000 126 -6.9636 2.00000 127 -6.9587 2.00000 128 -6.9456 2.00000 129 -6.7715 2.00000 130 -6.7537 2.00000 131 -6.6778 2.00000 132 -6.6517 2.00000 133 -6.6425 2.00000 134 -6.6032 2.00000 135 -6.5898 2.00000 136 -6.5048 2.00000 137 -6.4502 2.00000 138 -6.3264 2.00000 139 -6.2706 2.00000 140 -6.2597 2.00000 141 -6.2300 2.00000 142 -6.1623 2.00000 143 -6.1410 2.00000 144 -6.0709 2.00000 145 -5.8994 2.00000 146 -5.8831 2.00000 147 -5.7165 2.00000 148 -5.6598 2.00000 149 -5.4258 2.00000 150 -5.3626 2.00000 151 -5.1781 2.00000 152 -5.1742 2.00000 153 -5.0393 2.00000 154 -4.9548 2.00000 155 -4.9299 2.00000 156 -4.7952 2.00000 157 -4.7823 2.00000 158 -4.7785 2.00000 159 -4.6713 2.00000 160 -4.6635 2.00000 161 -4.6127 2.00000 162 -4.5893 2.00000 163 -4.5181 2.00000 164 -4.4223 2.00000 165 -4.3349 2.00000 166 -4.2950 2.00000 167 -4.2363 2.00000 168 -4.2053 2.00000 169 -3.8791 2.00000 170 -3.8682 2.00000 171 -3.8111 2.00000 172 -3.7640 2.00000 173 -3.6722 2.00000 174 -3.6637 2.00000 175 -3.5941 2.00000 176 -3.5395 2.00000 177 -3.4112 2.00000 178 -3.3722 2.00000 179 -3.3346 2.00000 180 -3.3193 2.00000 181 -3.2816 2.00000 182 -3.2707 2.00000 183 -3.2499 2.00000 184 -3.2320 2.00000 185 -3.2088 2.00000 186 -3.1894 2.00000 187 -3.1750 2.00000 188 -3.1700 2.00000 189 -3.1506 2.00000 190 -3.1377 2.00000 191 -3.0586 2.00000 192 -3.0569 2.00000 193 -3.0212 2.00000 194 -3.0147 2.00000 195 -2.8880 2.00000 196 -2.8537 2.00000 197 -2.8527 2.00000 198 -2.8337 2.00000 199 -2.8184 2.00000 200 -2.7592 2.00000 201 -2.7205 2.00000 202 -2.6826 2.00000 203 -2.5703 2.00000 204 -2.5664 2.00000 205 -2.5645 2.00000 206 -2.5530 2.00000 207 -2.4830 2.00000 208 -2.4814 2.00000 209 -2.3647 2.00000 210 -2.3369 2.00000 211 -2.2808 2.00000 212 -2.2748 2.00000 213 -2.2737 2.00000 214 -2.2466 2.00000 215 -2.2224 2.00000 216 -2.2202 2.00000 217 -2.1753 2.00000 218 -2.0846 2.00000 219 -1.9858 2.00000 220 -1.9546 2.00000 221 -1.8638 2.00000 222 -1.8613 2.00000 223 -1.8097 2.00000 224 -1.7933 2.00000 225 -1.7874 2.00000 226 -1.7512 2.00000 227 -1.7508 2.00000 228 -1.6841 2.00000 229 -1.6271 2.00000 230 -1.6101 2.00000 231 -1.5707 2.00000 232 -1.5545 2.00000 233 -1.5487 2.00000 234 -1.5157 2.00000 235 -1.4640 2.00000 236 -1.4618 2.00000 237 -1.4232 2.00000 238 -1.3705 2.00000 239 -1.3622 2.00000 240 -1.3285 2.00000 241 -1.3185 2.00000 242 -1.3060 2.00000 243 -1.2718 2.00000 244 -1.2682 2.00000 245 -1.2668 2.00000 246 -1.2283 2.00000 247 -1.2266 2.00000 248 -1.1982 2.00000 249 -1.1480 2.00000 250 -1.1213 2.00000 251 -1.0965 2.00000 252 -1.0684 2.00000 253 -1.0588 2.00000 254 -1.0551 2.00000 255 -1.0409 2.00000 256 -1.0069 2.00000 257 -0.9874 2.00000 258 -0.9764 2.00000 259 -0.9708 2.00000 260 -0.9655 2.00000 261 -0.8913 2.00000 262 -0.8870 2.00000 263 -0.8869 2.00000 264 -0.8814 2.00000 265 -0.8279 2.00000 266 -0.8220 2.00000 267 -0.7745 2.00000 268 -0.7293 2.00000 269 -0.7206 2.00000 270 -0.6585 2.00000 271 -0.6570 2.00000 272 -0.6373 2.00000 273 -0.6178 2.00000 274 -0.6063 2.00000 275 -0.5713 2.00000 276 -0.5447 2.00000 277 -0.4674 2.00000 278 -0.4580 2.00000 279 -0.3635 2.00000 280 -0.3205 2.00000 281 5.1916 0.00000 282 5.4499 0.00000 283 6.1927 0.00000 284 6.2211 0.00000 285 6.3105 0.00000 286 6.3372 0.00000 287 6.6834 0.00000 288 6.7037 0.00000 289 6.8121 0.00000 290 6.8192 0.00000 291 7.0293 0.00000 292 7.0898 0.00000 293 7.1662 0.00000 294 7.1936 0.00000 295 7.1949 0.00000 296 7.2846 0.00000 297 7.2932 0.00000 298 7.3884 0.00000 299 7.5280 0.00000 300 7.5986 0.00000 301 7.6351 0.00000 302 7.6562 0.00000 303 7.6823 0.00000 304 7.7425 0.00000 305 7.7812 0.00000 306 7.8823 0.00000 307 7.9014 0.00000 308 7.9252 0.00000 309 7.9409 0.00000 310 7.9846 0.00000 311 8.0036 0.00000 312 8.0677 0.00000 313 8.0693 0.00000 314 8.0898 0.00000 315 8.1072 0.00000 316 8.1153 0.00000 317 8.1905 0.00000 318 8.1925 0.00000 319 8.2428 0.00000 320 8.2585 0.00000 321 8.2774 0.00000 322 8.2976 0.00000 323 8.3227 0.00000 324 8.3719 0.00000 325 8.4660 0.00000 326 8.4816 0.00000 327 8.5388 0.00000 328 8.5628 0.00000 329 8.5799 0.00000 330 8.6081 0.00000 331 8.6287 0.00000 332 8.6935 0.00000 333 8.7062 0.00000 334 8.7443 0.00000 335 8.7504 0.00000 336 8.7514 0.00000 337 8.8399 0.00000 338 8.8886 0.00000 339 8.9202 0.00000 340 8.9531 0.00000 341 8.9872 0.00000 342 8.9933 0.00000 343 9.0155 0.00000 344 9.0234 0.00000 345 9.0352 0.00000 346 9.1202 0.00000 347 9.1404 0.00000 348 9.1619 0.00000 349 9.1777 0.00000 350 9.2069 0.00000 351 9.2203 0.00000 352 9.2684 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0937 2.00000 2 -28.0937 2.00000 3 -27.6064 2.00000 4 -27.6064 2.00000 5 -27.5486 2.00000 6 -27.5486 2.00000 7 -27.5419 2.00000 8 -27.5419 2.00000 9 -23.5725 2.00000 10 -23.5640 2.00000 11 -23.4995 2.00000 12 -23.4941 2.00000 13 -23.0402 2.00000 14 -23.0339 2.00000 15 -22.9817 2.00000 16 -22.9784 2.00000 17 -19.9295 2.00000 18 -19.9172 2.00000 19 -19.8333 2.00000 20 -19.8290 2.00000 21 -19.7978 2.00000 22 -19.7974 2.00000 23 -19.7644 2.00000 24 -19.7285 2.00000 25 -19.6853 2.00000 26 -19.6752 2.00000 27 -19.6498 2.00000 28 -19.6444 2.00000 29 -19.6185 2.00000 30 -19.6164 2.00000 31 -19.5882 2.00000 32 -19.5694 2.00000 33 -19.5573 2.00000 34 -19.5492 2.00000 35 -19.5463 2.00000 36 -19.4903 2.00000 37 -19.3658 2.00000 38 -19.3506 2.00000 39 -19.3175 2.00000 40 -19.3066 2.00000 41 -19.2988 2.00000 42 -19.2964 2.00000 43 -19.2488 2.00000 44 -19.2467 2.00000 45 -19.2430 2.00000 46 -19.2262 2.00000 47 -19.1907 2.00000 48 -19.1879 2.00000 49 -19.1614 2.00000 50 -19.1511 2.00000 51 -18.9012 2.00000 52 -18.8577 2.00000 53 -18.8358 2.00000 54 -18.8195 2.00000 55 -18.8124 2.00000 56 -18.7945 2.00000 57 -18.7707 2.00000 58 -18.7692 2.00000 59 -18.7347 2.00000 60 -18.7233 2.00000 61 -18.6825 2.00000 62 -18.6678 2.00000 63 -13.4524 2.00000 64 -13.4511 2.00000 65 -13.1306 2.00000 66 -13.1269 2.00000 67 -12.8915 2.00000 68 -12.8910 2.00000 69 -12.7477 2.00000 70 -12.7476 2.00000 71 -11.6172 2.00000 72 -11.6167 2.00000 73 -11.5931 2.00000 74 -11.5923 2.00000 75 -11.5568 2.00000 76 -11.5566 2.00000 77 -11.1633 2.00000 78 -11.1631 2.00000 79 -11.1409 2.00000 80 -11.1405 2.00000 81 -11.1174 2.00000 82 -11.1166 2.00000 83 -11.1143 2.00000 84 -11.1131 2.00000 85 -11.0885 2.00000 86 -11.0883 2.00000 87 -11.0694 2.00000 88 -11.0692 2.00000 89 -11.0425 2.00000 90 -11.0423 2.00000 91 -11.0409 2.00000 92 -11.0408 2.00000 93 -11.0290 2.00000 94 -11.0288 2.00000 95 -9.5608 2.00000 96 -9.3675 2.00000 97 -9.3247 2.00000 98 -9.1444 2.00000 99 -8.9902 2.00000 100 -8.8092 2.00000 101 -8.7926 2.00000 102 -8.6430 2.00000 103 -8.0194 2.00000 104 -8.0053 2.00000 105 -7.8206 2.00000 106 -7.7698 2.00000 107 -7.7547 2.00000 108 -7.7167 2.00000 109 -7.6848 2.00000 110 -7.6493 2.00000 111 -7.6397 2.00000 112 -7.5832 2.00000 113 -7.5347 2.00000 114 -7.5261 2.00000 115 -7.4752 2.00000 116 -7.4314 2.00000 117 -7.4294 2.00000 118 -7.3885 2.00000 119 -7.3409 2.00000 120 -7.3274 2.00000 121 -7.2824 2.00000 122 -7.2453 2.00000 123 -7.1428 2.00000 124 -7.1224 2.00000 125 -7.0740 2.00000 126 -6.9506 2.00000 127 -6.9402 2.00000 128 -6.9279 2.00000 129 -6.8171 2.00000 130 -6.7559 2.00000 131 -6.7035 2.00000 132 -6.6629 2.00000 133 -6.6344 2.00000 134 -6.5839 2.00000 135 -6.5760 2.00000 136 -6.5144 2.00000 137 -6.4306 2.00000 138 -6.2986 2.00000 139 -6.2959 2.00000 140 -6.2552 2.00000 141 -6.2356 2.00000 142 -6.1570 2.00000 143 -6.1541 2.00000 144 -6.0705 2.00000 145 -5.9007 2.00000 146 -5.8821 2.00000 147 -5.6977 2.00000 148 -5.6800 2.00000 149 -5.3968 2.00000 150 -5.3721 2.00000 151 -5.2060 2.00000 152 -5.1769 2.00000 153 -5.0141 2.00000 154 -5.0027 2.00000 155 -4.8608 2.00000 156 -4.8215 2.00000 157 -4.7679 2.00000 158 -4.7288 2.00000 159 -4.7280 2.00000 160 -4.6764 2.00000 161 -4.6100 2.00000 162 -4.5853 2.00000 163 -4.4847 2.00000 164 -4.4708 2.00000 165 -4.3342 2.00000 166 -4.3003 2.00000 167 -4.2440 2.00000 168 -4.1992 2.00000 169 -3.8884 2.00000 170 -3.8649 2.00000 171 -3.8145 2.00000 172 -3.7554 2.00000 173 -3.6690 2.00000 174 -3.6643 2.00000 175 -3.5863 2.00000 176 -3.5305 2.00000 177 -3.3995 2.00000 178 -3.3976 2.00000 179 -3.3293 2.00000 180 -3.3243 2.00000 181 -3.3035 2.00000 182 -3.2725 2.00000 183 -3.2540 2.00000 184 -3.2281 2.00000 185 -3.2272 2.00000 186 -3.1811 2.00000 187 -3.1692 2.00000 188 -3.1494 2.00000 189 -3.1225 2.00000 190 -3.1225 2.00000 191 -3.0809 2.00000 192 -3.0367 2.00000 193 -3.0278 2.00000 194 -3.0160 2.00000 195 -2.8892 2.00000 196 -2.8473 2.00000 197 -2.8258 2.00000 198 -2.8250 2.00000 199 -2.7954 2.00000 200 -2.7846 2.00000 201 -2.7264 2.00000 202 -2.7218 2.00000 203 -2.5756 2.00000 204 -2.5725 2.00000 205 -2.5621 2.00000 206 -2.5555 2.00000 207 -2.4826 2.00000 208 -2.4780 2.00000 209 -2.3383 2.00000 210 -2.3097 2.00000 211 -2.3002 2.00000 212 -2.2955 2.00000 213 -2.2627 2.00000 214 -2.2386 2.00000 215 -2.2346 2.00000 216 -2.2311 2.00000 217 -2.1711 2.00000 218 -2.1021 2.00000 219 -1.9939 2.00000 220 -1.9542 2.00000 221 -1.8713 2.00000 222 -1.8415 2.00000 223 -1.8298 2.00000 224 -1.8014 2.00000 225 -1.7803 2.00000 226 -1.7517 2.00000 227 -1.7391 2.00000 228 -1.7036 2.00000 229 -1.6295 2.00000 230 -1.6200 2.00000 231 -1.5683 2.00000 232 -1.5552 2.00000 233 -1.5191 2.00000 234 -1.5044 2.00000 235 -1.4710 2.00000 236 -1.4521 2.00000 237 -1.4224 2.00000 238 -1.3732 2.00000 239 -1.3537 2.00000 240 -1.3444 2.00000 241 -1.3335 2.00000 242 -1.2912 2.00000 243 -1.2693 2.00000 244 -1.2666 2.00000 245 -1.2637 2.00000 246 -1.2387 2.00000 247 -1.2130 2.00000 248 -1.1865 2.00000 249 -1.1839 2.00000 250 -1.1074 2.00000 251 -1.1031 2.00000 252 -1.0927 2.00000 253 -1.0478 2.00000 254 -1.0415 2.00000 255 -1.0395 2.00000 256 -1.0194 2.00000 257 -1.0022 2.00000 258 -0.9582 2.00000 259 -0.9581 2.00000 260 -0.9403 2.00000 261 -0.9119 2.00000 262 -0.9019 2.00000 263 -0.8872 2.00000 264 -0.8857 2.00000 265 -0.8042 2.00000 266 -0.8027 2.00000 267 -0.7764 2.00000 268 -0.7245 2.00000 269 -0.7160 2.00000 270 -0.6596 2.00000 271 -0.6567 2.00000 272 -0.6388 2.00000 273 -0.6301 2.00000 274 -0.6175 2.00000 275 -0.5635 2.00000 276 -0.5580 2.00000 277 -0.5157 2.00000 278 -0.3882 2.00000 279 -0.3684 2.00000 280 -0.3463 2.00000 281 5.3817 0.00000 282 5.6434 0.00000 283 5.7544 0.00000 284 5.8875 0.00000 285 6.4156 0.00000 286 6.4516 0.00000 287 6.5906 0.00000 288 6.6372 0.00000 289 6.8534 0.00000 290 6.9179 0.00000 291 7.0527 0.00000 292 7.1257 0.00000 293 7.1889 0.00000 294 7.2142 0.00000 295 7.2511 0.00000 296 7.3664 0.00000 297 7.4104 0.00000 298 7.4738 0.00000 299 7.4968 0.00000 300 7.5786 0.00000 301 7.6001 0.00000 302 7.6649 0.00000 303 7.7098 0.00000 304 7.7727 0.00000 305 7.8384 0.00000 306 7.8567 0.00000 307 7.8730 0.00000 308 7.8821 0.00000 309 7.9346 0.00000 310 7.9477 0.00000 311 7.9706 0.00000 312 7.9781 0.00000 313 8.0665 0.00000 314 8.0781 0.00000 315 8.1095 0.00000 316 8.1126 0.00000 317 8.1365 0.00000 318 8.1519 0.00000 319 8.2518 0.00000 320 8.2776 0.00000 321 8.3360 0.00000 322 8.3543 0.00000 323 8.3821 0.00000 324 8.3831 0.00000 325 8.4020 0.00000 326 8.4677 0.00000 327 8.5088 0.00000 328 8.5295 0.00000 329 8.5822 0.00000 330 8.5887 0.00000 331 8.6142 0.00000 332 8.6329 0.00000 333 8.6815 0.00000 334 8.7198 0.00000 335 8.7284 0.00000 336 8.7638 0.00000 337 8.8327 0.00000 338 8.8462 0.00000 339 8.9294 0.00000 340 8.9442 0.00000 341 8.9617 0.00000 342 9.0128 0.00000 343 9.0254 0.00000 344 9.0355 0.00000 345 9.0885 0.00000 346 9.1068 0.00000 347 9.1264 0.00000 348 9.1328 0.00000 349 9.2208 0.00000 350 9.2244 0.00000 351 9.2449 0.00000 352 9.2899 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0937 2.00000 2 -28.0937 2.00000 3 -27.6065 2.00000 4 -27.6063 2.00000 5 -27.5487 2.00000 6 -27.5486 2.00000 7 -27.5419 2.00000 8 -27.5419 2.00000 9 -23.5717 2.00000 10 -23.5648 2.00000 11 -23.5003 2.00000 12 -23.4933 2.00000 13 -23.0407 2.00000 14 -23.0333 2.00000 15 -22.9812 2.00000 16 -22.9790 2.00000 17 -19.9351 2.00000 18 -19.9097 2.00000 19 -19.8327 2.00000 20 -19.8290 2.00000 21 -19.8039 2.00000 22 -19.7938 2.00000 23 -19.7580 2.00000 24 -19.7384 2.00000 25 -19.6849 2.00000 26 -19.6667 2.00000 27 -19.6509 2.00000 28 -19.6500 2.00000 29 -19.6188 2.00000 30 -19.6173 2.00000 31 -19.5863 2.00000 32 -19.5676 2.00000 33 -19.5558 2.00000 34 -19.5503 2.00000 35 -19.5488 2.00000 36 -19.4902 2.00000 37 -19.3627 2.00000 38 -19.3518 2.00000 39 -19.3219 2.00000 40 -19.3012 2.00000 41 -19.3004 2.00000 42 -19.2966 2.00000 43 -19.2496 2.00000 44 -19.2446 2.00000 45 -19.2408 2.00000 46 -19.2336 2.00000 47 -19.1922 2.00000 48 -19.1806 2.00000 49 -19.1593 2.00000 50 -19.1557 2.00000 51 -18.9006 2.00000 52 -18.8587 2.00000 53 -18.8359 2.00000 54 -18.8201 2.00000 55 -18.8125 2.00000 56 -18.7939 2.00000 57 -18.7703 2.00000 58 -18.7691 2.00000 59 -18.7346 2.00000 60 -18.7236 2.00000 61 -18.6829 2.00000 62 -18.6676 2.00000 63 -13.4532 2.00000 64 -13.4504 2.00000 65 -13.1306 2.00000 66 -13.1267 2.00000 67 -12.8925 2.00000 68 -12.8899 2.00000 69 -12.7499 2.00000 70 -12.7454 2.00000 71 -11.6175 2.00000 72 -11.6167 2.00000 73 -11.5944 2.00000 74 -11.5910 2.00000 75 -11.5569 2.00000 76 -11.5565 2.00000 77 -11.1661 2.00000 78 -11.1591 2.00000 79 -11.1438 2.00000 80 -11.1365 2.00000 81 -11.1218 2.00000 82 -11.1211 2.00000 83 -11.1129 2.00000 84 -11.1061 2.00000 85 -11.0935 2.00000 86 -11.0869 2.00000 87 -11.0708 2.00000 88 -11.0670 2.00000 89 -11.0437 2.00000 90 -11.0435 2.00000 91 -11.0409 2.00000 92 -11.0384 2.00000 93 -11.0297 2.00000 94 -11.0279 2.00000 95 -9.5570 2.00000 96 -9.3717 2.00000 97 -9.3243 2.00000 98 -9.1460 2.00000 99 -8.9832 2.00000 100 -8.8108 2.00000 101 -8.8019 2.00000 102 -8.6380 2.00000 103 -8.0320 2.00000 104 -7.9726 2.00000 105 -7.8217 2.00000 106 -7.8017 2.00000 107 -7.7519 2.00000 108 -7.7084 2.00000 109 -7.6826 2.00000 110 -7.6786 2.00000 111 -7.6078 2.00000 112 -7.5643 2.00000 113 -7.5484 2.00000 114 -7.5040 2.00000 115 -7.4726 2.00000 116 -7.4530 2.00000 117 -7.4243 2.00000 118 -7.4102 2.00000 119 -7.3523 2.00000 120 -7.3232 2.00000 121 -7.2921 2.00000 122 -7.2117 2.00000 123 -7.1651 2.00000 124 -7.1306 2.00000 125 -7.0464 2.00000 126 -6.9431 2.00000 127 -6.9351 2.00000 128 -6.9303 2.00000 129 -6.8362 2.00000 130 -6.7627 2.00000 131 -6.6953 2.00000 132 -6.6666 2.00000 133 -6.6572 2.00000 134 -6.5935 2.00000 135 -6.5536 2.00000 136 -6.5077 2.00000 137 -6.4208 2.00000 138 -6.3019 2.00000 139 -6.2882 2.00000 140 -6.2572 2.00000 141 -6.2343 2.00000 142 -6.1826 2.00000 143 -6.1343 2.00000 144 -6.0692 2.00000 145 -5.9178 2.00000 146 -5.8591 2.00000 147 -5.7063 2.00000 148 -5.6852 2.00000 149 -5.4117 2.00000 150 -5.3203 2.00000 151 -5.2379 2.00000 152 -5.1725 2.00000 153 -5.0424 2.00000 154 -4.9898 2.00000 155 -4.8921 2.00000 156 -4.7820 2.00000 157 -4.7508 2.00000 158 -4.7279 2.00000 159 -4.7020 2.00000 160 -4.6961 2.00000 161 -4.6145 2.00000 162 -4.5813 2.00000 163 -4.5338 2.00000 164 -4.4522 2.00000 165 -4.3264 2.00000 166 -4.3098 2.00000 167 -4.2425 2.00000 168 -4.2033 2.00000 169 -3.8914 2.00000 170 -3.8599 2.00000 171 -3.8213 2.00000 172 -3.7513 2.00000 173 -3.6781 2.00000 174 -3.6668 2.00000 175 -3.5391 2.00000 176 -3.5252 2.00000 177 -3.4226 2.00000 178 -3.3989 2.00000 179 -3.3331 2.00000 180 -3.3063 2.00000 181 -3.2970 2.00000 182 -3.2848 2.00000 183 -3.2703 2.00000 184 -3.2278 2.00000 185 -3.2183 2.00000 186 -3.1767 2.00000 187 -3.1507 2.00000 188 -3.1367 2.00000 189 -3.1233 2.00000 190 -3.1185 2.00000 191 -3.0791 2.00000 192 -3.0647 2.00000 193 -3.0564 2.00000 194 -3.0113 2.00000 195 -2.8877 2.00000 196 -2.8779 2.00000 197 -2.8328 2.00000 198 -2.7831 2.00000 199 -2.7798 2.00000 200 -2.7693 2.00000 201 -2.7290 2.00000 202 -2.7226 2.00000 203 -2.5882 2.00000 204 -2.5768 2.00000 205 -2.5591 2.00000 206 -2.5508 2.00000 207 -2.4709 2.00000 208 -2.4700 2.00000 209 -2.3829 2.00000 210 -2.3022 2.00000 211 -2.3020 2.00000 212 -2.2706 2.00000 213 -2.2588 2.00000 214 -2.2547 2.00000 215 -2.2478 2.00000 216 -2.2113 2.00000 217 -2.1543 2.00000 218 -2.1181 2.00000 219 -2.0013 2.00000 220 -1.9536 2.00000 221 -1.8752 2.00000 222 -1.8384 2.00000 223 -1.8366 2.00000 224 -1.8231 2.00000 225 -1.7721 2.00000 226 -1.7530 2.00000 227 -1.7322 2.00000 228 -1.7219 2.00000 229 -1.6248 2.00000 230 -1.5969 2.00000 231 -1.5697 2.00000 232 -1.5678 2.00000 233 -1.5253 2.00000 234 -1.4830 2.00000 235 -1.4574 2.00000 236 -1.4305 2.00000 237 -1.4273 2.00000 238 -1.3841 2.00000 239 -1.3827 2.00000 240 -1.3361 2.00000 241 -1.3250 2.00000 242 -1.3207 2.00000 243 -1.3181 2.00000 244 -1.2887 2.00000 245 -1.2436 2.00000 246 -1.2373 2.00000 247 -1.2167 2.00000 248 -1.1651 2.00000 249 -1.1575 2.00000 250 -1.1250 2.00000 251 -1.0857 2.00000 252 -1.0651 2.00000 253 -1.0616 2.00000 254 -1.0505 2.00000 255 -1.0179 2.00000 256 -0.9891 2.00000 257 -0.9843 2.00000 258 -0.9716 2.00000 259 -0.9555 2.00000 260 -0.9417 2.00000 261 -0.9382 2.00000 262 -0.9150 2.00000 263 -0.8993 2.00000 264 -0.8834 2.00000 265 -0.8087 2.00000 266 -0.7862 2.00000 267 -0.7723 2.00000 268 -0.7231 2.00000 269 -0.7005 2.00000 270 -0.6790 2.00000 271 -0.6545 2.00000 272 -0.6402 2.00000 273 -0.6344 2.00000 274 -0.6164 2.00000 275 -0.5724 2.00000 276 -0.5502 2.00000 277 -0.5090 2.00000 278 -0.4359 2.00000 279 -0.3576 2.00000 280 -0.3190 2.00000 281 5.4837 0.00000 282 5.6761 0.00000 283 5.8939 0.00000 284 5.9005 0.00000 285 6.1218 0.00000 286 6.1935 0.00000 287 6.3979 0.00000 288 6.7770 0.00000 289 6.9357 0.00000 290 6.9605 0.00000 291 7.1607 0.00000 292 7.1948 0.00000 293 7.2020 0.00000 294 7.2100 0.00000 295 7.3227 0.00000 296 7.3516 0.00000 297 7.4086 0.00000 298 7.4502 0.00000 299 7.5879 0.00000 300 7.5947 0.00000 301 7.6460 0.00000 302 7.6683 0.00000 303 7.7174 0.00000 304 7.7488 0.00000 305 7.7853 0.00000 306 7.8221 0.00000 307 7.8853 0.00000 308 7.8928 0.00000 309 7.9086 0.00000 310 7.9426 0.00000 311 7.9804 0.00000 312 8.0262 0.00000 313 8.0316 0.00000 314 8.0869 0.00000 315 8.1141 0.00000 316 8.1299 0.00000 317 8.1330 0.00000 318 8.1777 0.00000 319 8.2064 0.00000 320 8.2728 0.00000 321 8.2827 0.00000 322 8.3072 0.00000 323 8.3088 0.00000 324 8.4014 0.00000 325 8.4082 0.00000 326 8.4285 0.00000 327 8.5022 0.00000 328 8.5297 0.00000 329 8.5658 0.00000 330 8.6646 0.00000 331 8.6711 0.00000 332 8.6758 0.00000 333 8.7156 0.00000 334 8.7438 0.00000 335 8.7449 0.00000 336 8.8188 0.00000 337 8.8270 0.00000 338 8.8538 0.00000 339 8.8779 0.00000 340 8.9425 0.00000 341 8.9452 0.00000 342 8.9839 0.00000 343 8.9905 0.00000 344 9.0401 0.00000 345 9.0645 0.00000 346 9.0985 0.00000 347 9.1339 0.00000 348 9.1850 0.00000 349 9.2319 0.00000 350 9.2341 0.00000 351 9.2571 0.00000 352 9.2601 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.127 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.127 -2.145 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.754 0.000 -0.000 -16.508 0.000 -0.000 -0.001 -0.002 0.000 -16.755 0.001 0.000 -16.509 0.001 -0.002 -0.002 -0.000 0.001 -16.757 -0.000 0.001 -16.510 -0.000 -0.000 -16.508 0.000 -0.000 -16.257 0.000 -0.000 -0.001 -0.001 0.000 -16.509 0.001 0.000 -16.258 0.001 -0.001 -0.002 -0.000 0.001 -16.510 -0.000 0.001 -16.260 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.031 0.000 0.020 0.031 0.000 0.000 -0.000 -0.001 0.001 -0.006 0.218 0.000 0.095 0.039 0.000 -0.082 -0.022 0.000 0.000 0.003 0.000 -0.002 0.000 0.000 3.349 0.000 0.000 -1.322 0.000 0.000 0.033 0.015 0.000 0.000 0.000 -0.020 0.095 0.000 3.326 0.030 0.000 -1.315 -0.019 0.000 0.000 0.036 -0.015 -0.010 -0.031 0.039 0.000 0.030 3.174 0.000 -0.019 -1.177 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 -1.322 0.000 0.000 1.306 0.000 0.000 -0.025 -0.013 0.000 0.000 0.000 0.020 -0.082 0.000 -1.315 -0.019 0.000 1.315 0.008 0.000 0.000 -0.029 0.016 0.010 0.031 -0.022 0.000 -0.019 -1.177 0.000 0.008 1.190 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.033 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 -0.000 0.003 0.000 0.036 -0.024 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.015 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.010 0.000 0.000 0.010 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2987394 Edisp (eV): -12.59481 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.05030 1157.05030 1157.05030 Ewald -5229.73754 -8179.02187 -7482.99143 0.00000 0.00000 420.22284 Hartree 5989.38802 3902.07326 4285.90762 -0.00001 -0.00000 287.02052 E(xc) -2509.84499 -2513.71118 -2512.04941 0.00014 0.00002 1.20220 Local -9044.58031 -4186.12114 -5128.65250 0.00178 0.00001 -681.56007 n-local -688.29872 -695.87232 -691.31909 -0.01471 0.00060 -1.05685 augment 157.47546 168.53931 158.41809 -0.00207 0.00024 -1.04920 Kinetic 10182.18836 10361.67918 10227.46547 0.06227 -0.00040 -25.18528 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87683 -14.46372 -13.73541 -0.00000 0.00000 0.38910 ------------------------------------------------------------------------------------- Total -0.23625 0.15181 0.09363 0.00000 0.00000 -0.01675 in kB -0.25364 0.16298 0.10052 0.00000 0.00000 -0.01798 external pressure = 0.00 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.36 direct lattice vectors reciprocal lattice vectors 19.668583190 0.000000000 -0.074646409 0.050859747 -0.062303307 0.004543659 9.834291595 8.025256251 -0.037323205 0.000000000 0.124606613 0.000000000 -0.844928092 0.000000000 9.457757974 0.000401416 0.000000000 0.105769165 length of vectors 19.668724839 12.693282558 9.495424655 0.080554706 0.124606613 0.105769927 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.200E-05 0.542E+02 0.131E+03 -.169E-10 -.547E+02 0.734E+00 0.271E-19 0.558E+00 -.307E-02 0.118E-06 0.257E-03 0.131E+03 -.200E-05 -.542E+02 -.131E+03 0.421E-11 0.547E+02 -.734E+00 -.271E-19 -.558E+00 0.307E-02 -.118E-06 -.257E-03 -.133E+03 0.841E-06 0.511E+02 0.132E+03 -.127E-10 -.517E+02 0.111E+01 0.000E+00 0.478E+00 0.329E-02 -.392E-06 -.196E-02 0.133E+03 -.841E-06 -.511E+02 -.132E+03 0.101E-10 0.517E+02 -.111E+01 0.000E+00 -.478E+00 -.329E-02 0.392E-06 0.196E-02 -.322E+02 -.769E+02 -.636E+02 0.318E+02 0.762E+02 0.643E+02 0.399E+00 0.605E+00 -.590E+00 -.114E-02 0.613E-03 0.546E-03 0.322E+02 -.769E+02 0.636E+02 -.318E+02 0.762E+02 -.643E+02 -.399E+00 0.605E+00 0.590E+00 0.114E-02 0.613E-03 -.547E-03 0.322E+02 0.769E+02 0.636E+02 -.318E+02 -.762E+02 -.643E+02 -.399E+00 -.605E+00 0.590E+00 0.114E-02 -.613E-03 -.546E-03 -.322E+02 0.769E+02 -.636E+02 0.318E+02 -.762E+02 0.643E+02 0.399E+00 -.605E+00 -.590E+00 -.114E-02 -.613E-03 0.547E-03 -.735E-12 0.110E-13 -.198E-11 -.654E-12 -.198E-12 -.793E-13 -.222E-26 0.000E+00 -.323E-26 0.140E-12 0.359E-12 -.170E-12 -.243E-13 0.133E-12 0.262E-13 -.157E-12 -.158E-13 -.151E-12 0.111E-26 0.000E+00 0.808E-27 -.185E-12 -.256E-12 -.186E-13 -.247E-13 -.714E-13 -.337E-14 0.136E-11 0.330E-11 0.143E-12 -.353E-27 0.000E+00 0.000E+00 -.172E-12 -.512E-12 -.109E-11 -.429E-12 -.289E-12 0.189E-11 -.513E-11 -.478E-11 0.126E-11 -.202E-27 0.000E+00 0.000E+00 -.395E-12 0.438E-13 -.236E-12 -.147E+01 0.511E+01 0.752E+01 0.142E+01 -.502E+01 -.828E+01 0.731E-01 -.692E-01 0.741E+00 0.239E-03 0.704E-03 -.167E-04 0.147E+01 0.511E+01 -.752E+01 -.142E+01 -.502E+01 0.828E+01 -.731E-01 -.692E-01 -.741E+00 -.240E-03 0.704E-03 0.166E-04 0.147E+01 -.511E+01 -.752E+01 -.142E+01 0.502E+01 0.828E+01 -.731E-01 0.692E-01 -.741E+00 -.239E-03 -.704E-03 0.167E-04 -.147E+01 -.511E+01 0.752E+01 0.142E+01 0.502E+01 -.828E+01 0.731E-01 0.692E-01 0.741E+00 0.240E-03 -.704E-03 -.166E-04 -.639E+02 -.708E+01 -.132E+01 0.631E+02 0.554E+01 0.264E+01 0.879E+00 0.155E+01 -.133E+01 0.309E-03 -.367E-03 -.111E-02 0.639E+02 -.708E+01 0.132E+01 -.631E+02 0.554E+01 -.264E+01 -.879E+00 0.155E+01 0.133E+01 -.309E-03 -.367E-03 0.111E-02 0.639E+02 0.708E+01 0.132E+01 -.631E+02 -.554E+01 -.264E+01 -.879E+00 -.155E+01 0.133E+01 -.309E-03 0.367E-03 0.111E-02 -.639E+02 0.708E+01 -.132E+01 0.631E+02 -.554E+01 0.264E+01 0.879E+00 -.155E+01 -.133E+01 0.309E-03 0.367E-03 -.111E-02 0.393E+02 0.612E+01 0.722E+01 -.415E+02 -.599E+01 -.655E+01 0.212E+01 -.118E+00 -.690E+00 -.954E-04 0.120E-02 -.703E-03 -.393E+02 0.612E+01 -.722E+01 0.415E+02 -.599E+01 0.655E+01 -.212E+01 -.118E+00 0.690E+00 0.951E-04 0.120E-02 0.703E-03 -.393E+02 -.612E+01 -.722E+01 0.415E+02 0.599E+01 0.655E+01 -.212E+01 0.118E+00 0.690E+00 0.954E-04 -.120E-02 0.703E-03 0.393E+02 -.612E+01 0.722E+01 -.415E+02 0.599E+01 -.655E+01 0.212E+01 0.118E+00 -.690E+00 -.951E-04 -.120E-02 -.703E-03 0.281E+02 -.393E-05 -.574E+02 -.286E+02 -.173E-11 0.576E+02 0.494E+00 0.000E+00 -.245E+00 0.309E-02 -.462E-06 -.212E-02 -.281E+02 0.393E-05 0.574E+02 0.286E+02 -.644E-12 -.576E+02 -.494E+00 0.000E+00 0.245E+00 -.309E-02 0.462E-06 0.212E-02 0.146E+02 -.146E-05 0.829E+02 -.147E+02 0.560E-11 -.835E+02 0.106E+00 0.108E-18 0.618E+00 -.832E-03 -.146E-06 -.311E-02 -.146E+02 0.146E-05 -.829E+02 0.147E+02 -.999E-11 0.835E+02 -.106E+00 -.108E-18 -.618E+00 0.832E-03 0.146E-06 0.311E-02 0.225E+02 -.831E+02 0.316E+02 -.228E+02 0.833E+02 -.320E+02 0.269E+00 -.165E+00 0.388E+00 -.233E-02 -.205E-03 0.156E-02 -.225E+02 -.831E+02 -.316E+02 0.228E+02 0.833E+02 0.320E+02 -.269E+00 -.165E+00 -.388E+00 0.233E-02 -.206E-03 -.156E-02 -.225E+02 0.831E+02 -.316E+02 0.228E+02 -.833E+02 0.320E+02 -.269E+00 0.165E+00 -.388E+00 0.233E-02 0.205E-03 -.156E-02 0.225E+02 0.831E+02 0.316E+02 -.228E+02 -.833E+02 -.320E+02 0.269E+00 0.165E+00 0.388E+00 -.233E-02 0.206E-03 0.156E-02 0.308E+02 -.205E+03 0.101E+03 -.410E+02 0.240E+03 -.121E+03 0.102E+02 -.348E+02 0.197E+02 -.381E-03 0.270E-02 0.566E-04 -.308E+02 -.205E+03 -.101E+03 0.410E+02 0.240E+03 0.121E+03 -.102E+02 -.348E+02 -.197E+02 0.380E-03 0.270E-02 -.571E-04 -.308E+02 0.205E+03 -.101E+03 0.410E+02 -.240E+03 0.121E+03 -.102E+02 0.348E+02 -.197E+02 0.381E-03 -.270E-02 -.566E-04 0.308E+02 0.205E+03 0.101E+03 -.410E+02 -.240E+03 -.121E+03 0.102E+02 0.348E+02 0.197E+02 -.380E-03 -.270E-02 0.571E-04 -.318E+01 0.217E+03 0.126E+03 -.641E+01 -.252E+03 -.149E+03 0.960E+01 0.346E+02 0.225E+02 -.305E-03 -.771E-03 -.149E-02 0.318E+01 0.217E+03 -.126E+03 0.641E+01 -.252E+03 0.149E+03 -.960E+01 0.346E+02 -.225E+02 0.305E-03 -.772E-03 0.149E-02 0.318E+01 -.217E+03 -.126E+03 0.641E+01 0.252E+03 0.149E+03 -.960E+01 -.346E+02 -.225E+02 0.305E-03 0.771E-03 0.149E-02 -.318E+01 -.217E+03 0.126E+03 -.641E+01 0.252E+03 -.149E+03 0.960E+01 -.346E+02 0.225E+02 -.305E-03 0.772E-03 -.149E-02 0.275E+02 -.751E+01 -.250E+03 -.419E+02 0.757E+01 0.292E+03 0.144E+02 -.554E-01 -.421E+02 -.106E-02 0.147E-03 0.188E-02 -.275E+02 -.751E+01 0.250E+03 0.419E+02 0.757E+01 -.292E+03 -.144E+02 -.554E-01 0.421E+02 0.106E-02 0.146E-03 -.188E-02 -.275E+02 0.751E+01 0.250E+03 0.419E+02 -.757E+01 -.292E+03 -.144E+02 0.554E-01 0.421E+02 0.106E-02 -.147E-03 -.188E-02 0.275E+02 0.751E+01 -.250E+03 -.419E+02 -.757E+01 0.292E+03 0.144E+02 0.554E-01 -.421E+02 -.106E-02 -.146E-03 0.188E-02 -.185E+02 -.205E+03 0.112E+03 0.105E+02 0.239E+03 -.131E+03 0.804E+01 -.340E+02 0.182E+02 -.877E-03 0.185E-02 -.166E-02 0.185E+02 -.205E+03 -.112E+03 -.105E+02 0.239E+03 0.131E+03 -.804E+01 -.340E+02 -.182E+02 0.877E-03 0.185E-02 0.166E-02 0.185E+02 0.205E+03 -.112E+03 -.105E+02 -.239E+03 0.131E+03 -.804E+01 0.340E+02 -.182E+02 0.877E-03 -.185E-02 0.166E-02 -.185E+02 0.205E+03 0.112E+03 0.105E+02 -.239E+03 -.131E+03 0.804E+01 0.340E+02 0.182E+02 -.877E-03 -.185E-02 -.166E-02 0.243E+02 0.199E+03 0.107E+03 -.352E+02 -.233E+03 -.126E+03 0.110E+02 0.343E+02 0.183E+02 0.577E-03 0.564E-03 -.774E-03 -.243E+02 0.199E+03 -.107E+03 0.352E+02 -.233E+03 0.126E+03 -.110E+02 0.343E+02 -.183E+02 -.578E-03 0.565E-03 0.773E-03 -.243E+02 -.199E+03 -.107E+03 0.352E+02 0.233E+03 0.126E+03 -.110E+02 -.343E+02 -.183E+02 -.577E-03 -.564E-03 0.774E-03 0.243E+02 -.199E+03 0.107E+03 -.352E+02 0.233E+03 -.126E+03 0.110E+02 -.343E+02 0.183E+02 0.578E-03 -.565E-03 -.773E-03 0.392E+02 0.464E+01 -.212E+03 -.508E+02 -.281E+01 0.250E+03 0.116E+02 -.184E+01 -.378E+02 -.170E-02 0.180E-02 0.899E-03 -.392E+02 0.464E+01 0.212E+03 0.508E+02 -.281E+01 -.250E+03 -.116E+02 -.184E+01 0.378E+02 0.170E-02 0.180E-02 -.899E-03 -.392E+02 -.464E+01 0.212E+03 0.508E+02 0.281E+01 -.250E+03 -.116E+02 0.184E+01 0.378E+02 0.170E-02 -.180E-02 -.899E-03 0.392E+02 -.464E+01 -.212E+03 -.508E+02 0.281E+01 0.250E+03 0.116E+02 0.184E+01 -.378E+02 -.170E-02 -.180E-02 0.899E-03 -.252E+03 -.483E+02 -.884E+01 0.293E+03 0.543E+02 0.119E+02 -.408E+02 -.598E+01 -.309E+01 0.660E-03 0.260E-03 -.868E-03 0.252E+03 -.483E+02 0.884E+01 -.293E+03 0.543E+02 -.119E+02 0.408E+02 -.598E+01 0.309E+01 -.659E-03 0.260E-03 0.867E-03 0.252E+03 0.483E+02 0.884E+01 -.293E+03 -.543E+02 -.119E+02 0.408E+02 0.598E+01 0.309E+01 -.660E-03 -.260E-03 0.868E-03 -.252E+03 0.483E+02 -.884E+01 0.293E+03 -.543E+02 0.119E+02 -.408E+02 0.598E+01 -.309E+01 0.659E-03 -.260E-03 -.867E-03 -.265E+03 0.181E+02 0.189E+01 0.311E+03 -.186E+02 -.114E+01 -.467E+02 0.511E+00 -.781E+00 0.858E-04 0.104E-02 0.204E-04 0.265E+03 0.181E+02 -.189E+01 -.311E+03 -.186E+02 0.114E+01 0.467E+02 0.511E+00 0.781E+00 -.859E-04 0.104E-02 -.206E-04 0.265E+03 -.181E+02 -.189E+01 -.311E+03 0.186E+02 0.114E+01 0.467E+02 -.511E+00 0.781E+00 -.858E-04 -.104E-02 -.204E-04 -.265E+03 -.181E+02 0.189E+01 0.311E+03 0.186E+02 -.114E+01 -.467E+02 -.511E+00 -.781E+00 0.859E-04 -.104E-02 0.206E-04 -.330E+00 0.323E-05 -.114E+03 -.107E+02 0.554E-11 0.794E+02 0.110E+02 0.271E-19 0.347E+02 -.958E-02 -.104E-05 0.458E-02 0.330E+00 -.323E-05 0.114E+03 0.107E+02 -.504E-11 -.794E+02 -.110E+02 -.271E-19 -.347E+02 0.958E-02 0.104E-05 -.458E-02 0.338E+01 0.435E-05 -.117E+03 -.890E+01 -.201E-11 0.847E+02 0.550E+01 0.000E+00 0.327E+02 -.135E-02 0.606E-07 0.273E-02 -.338E+01 -.435E-05 0.117E+03 0.890E+01 0.132E-11 -.847E+02 -.550E+01 0.000E+00 -.327E+02 0.135E-02 -.606E-07 -.273E-02 0.197E+02 0.561E+02 0.162E+00 -.221E+02 -.240E+02 -.111E+02 0.248E+01 -.321E+02 0.110E+02 -.141E-02 0.113E-02 0.562E-03 -.197E+02 0.561E+02 -.162E+00 0.221E+02 -.240E+02 0.111E+02 -.248E+01 -.321E+02 -.110E+02 0.140E-02 0.113E-02 -.563E-03 -.197E+02 -.561E+02 -.162E+00 0.221E+02 0.240E+02 0.111E+02 -.248E+01 0.321E+02 -.110E+02 0.141E-02 -.113E-02 -.562E-03 0.197E+02 -.561E+02 0.162E+00 -.221E+02 0.240E+02 -.111E+02 0.248E+01 0.321E+02 0.110E+02 -.140E-02 -.113E-02 0.563E-03 0.171E+02 -.108E+03 0.155E+03 -.521E+02 0.100E+03 -.174E+03 0.350E+02 0.740E+01 0.184E+02 -.170E-02 -.166E-03 -.451E-02 -.171E+02 -.108E+03 -.155E+03 0.521E+02 0.100E+03 0.174E+03 -.350E+02 0.740E+01 -.184E+02 0.169E-02 -.166E-03 0.451E-02 -.171E+02 0.108E+03 -.155E+03 0.521E+02 -.100E+03 0.174E+03 -.350E+02 -.740E+01 -.184E+02 0.170E-02 0.166E-03 0.451E-02 0.171E+02 0.108E+03 0.155E+03 -.521E+02 -.100E+03 -.174E+03 0.350E+02 -.740E+01 0.184E+02 -.169E-02 0.166E-03 -.451E-02 0.216E+02 0.145E+03 0.215E+02 -.545E+02 -.136E+03 -.740E+01 0.329E+02 -.861E+01 -.141E+02 0.778E-03 0.280E-02 -.277E-02 -.216E+02 0.145E+03 -.215E+02 0.545E+02 -.136E+03 0.740E+01 -.329E+02 -.861E+01 0.141E+02 -.778E-03 0.280E-02 0.277E-02 -.216E+02 -.145E+03 -.215E+02 0.545E+02 0.136E+03 0.740E+01 -.329E+02 0.861E+01 0.141E+02 -.778E-03 -.280E-02 0.277E-02 0.216E+02 -.145E+03 0.215E+02 -.545E+02 0.136E+03 -.740E+01 0.329E+02 0.861E+01 -.141E+02 0.778E-03 -.280E-02 -.277E-02 -.195E+02 0.380E+02 -.277E+02 0.400E+02 -.159E+02 0.399E+02 -.205E+02 -.221E+02 -.122E+02 -.275E-03 0.125E-02 0.104E-02 0.195E+02 0.380E+02 0.277E+02 -.400E+02 -.159E+02 -.399E+02 0.205E+02 -.221E+02 0.122E+02 0.275E-03 0.125E-02 -.103E-02 0.195E+02 -.380E+02 0.277E+02 -.400E+02 0.159E+02 -.399E+02 0.205E+02 0.221E+02 0.122E+02 0.275E-03 -.125E-02 -.104E-02 -.195E+02 -.380E+02 -.277E+02 0.400E+02 0.159E+02 0.399E+02 -.205E+02 0.221E+02 -.122E+02 -.275E-03 -.125E-02 0.103E-02 0.295E+02 0.178E-04 -.508E+02 -.579E+02 -.217E-11 0.280E+02 0.284E+02 0.000E+00 0.228E+02 -.491E-02 0.129E-06 0.628E-02 -.295E+02 -.178E-04 0.508E+02 0.579E+02 0.958E-12 -.280E+02 -.284E+02 0.000E+00 -.228E+02 0.491E-02 -.129E-06 -.628E-02 -.697E+02 -.787E-06 -.432E+02 0.775E+02 0.131E-12 0.454E+02 -.778E+01 -.424E-21 -.214E+01 -.818E-04 -.257E-06 0.263E-03 0.697E+02 0.787E-06 0.432E+02 -.775E+02 -.190E-12 -.454E+02 0.778E+01 0.424E-21 0.214E+01 0.818E-04 0.257E-06 -.263E-03 0.394E+02 -.165E-06 -.853E+02 -.442E+02 0.180E-11 0.922E+02 0.481E+01 0.169E-20 -.694E+01 -.143E-06 -.802E-07 -.125E-03 -.394E+02 0.165E-06 0.853E+02 0.442E+02 -.147E-11 -.922E+02 -.481E+01 -.169E-20 0.694E+01 0.143E-06 0.802E-07 0.125E-03 -.545E+02 0.396E-05 -.383E+02 0.614E+02 -.522E-12 0.409E+02 -.691E+01 0.000E+00 -.255E+01 -.807E-04 0.332E-07 0.314E-03 0.545E+02 -.396E-05 0.383E+02 -.614E+02 0.310E-12 -.409E+02 0.691E+01 0.000E+00 0.255E+01 0.807E-04 -.332E-07 -.314E-03 0.467E+02 -.149E-06 -.918E+02 -.516E+02 -.175E-12 0.986E+02 0.501E+01 0.212E-21 -.678E+01 -.307E-03 -.136E-07 0.666E-03 -.467E+02 0.149E-06 0.918E+02 0.516E+02 0.136E-12 -.986E+02 -.501E+01 -.212E-21 0.678E+01 0.307E-03 0.136E-07 -.666E-03 -.358E+02 0.282E+02 -.483E+02 0.401E+02 -.302E+02 0.534E+02 -.435E+01 0.196E+01 -.509E+01 -.594E-04 0.126E-03 -.149E-03 0.358E+02 0.282E+02 0.483E+02 -.401E+02 -.302E+02 -.534E+02 0.435E+01 0.196E+01 0.509E+01 0.594E-04 0.126E-03 0.149E-03 0.358E+02 -.282E+02 0.483E+02 -.401E+02 0.302E+02 -.534E+02 0.435E+01 -.196E+01 0.509E+01 0.594E-04 -.126E-03 0.149E-03 -.358E+02 -.282E+02 -.483E+02 0.401E+02 0.302E+02 0.534E+02 -.435E+01 -.196E+01 -.509E+01 -.594E-04 -.126E-03 -.149E-03 0.433E+02 0.661E+02 0.175E+02 -.480E+02 -.723E+02 -.191E+02 0.466E+01 0.608E+01 0.161E+01 0.205E-03 0.442E-03 0.591E-04 -.433E+02 0.661E+02 -.175E+02 0.480E+02 -.723E+02 0.191E+02 -.466E+01 0.608E+01 -.161E+01 -.204E-03 0.442E-03 -.591E-04 -.433E+02 -.661E+02 -.175E+02 0.480E+02 0.723E+02 0.191E+02 -.466E+01 -.608E+01 -.161E+01 -.205E-03 -.442E-03 -.591E-04 0.433E+02 -.661E+02 0.175E+02 -.480E+02 0.723E+02 -.191E+02 0.466E+01 -.608E+01 0.161E+01 0.204E-03 -.442E-03 0.591E-04 -.628E+02 -.191E+02 0.460E+02 0.698E+02 0.188E+02 -.496E+02 -.699E+01 0.319E+00 0.354E+01 -.922E-03 0.345E-03 0.369E-04 0.628E+02 -.191E+02 -.460E+02 -.698E+02 0.188E+02 0.496E+02 0.699E+01 0.319E+00 -.354E+01 0.921E-03 0.345E-03 -.369E-04 0.628E+02 0.191E+02 -.460E+02 -.698E+02 -.188E+02 0.496E+02 0.699E+01 -.319E+00 -.354E+01 0.922E-03 -.345E-03 -.369E-04 -.628E+02 0.191E+02 0.460E+02 0.698E+02 -.188E+02 -.496E+02 -.699E+01 -.319E+00 0.354E+01 -.921E-03 -.345E-03 0.369E-04 -.187E+02 -.468E+02 -.231E+02 0.199E+02 0.504E+02 0.300E+02 -.122E+01 -.367E+01 -.686E+01 -.306E-03 -.500E-04 -.742E-03 0.187E+02 -.468E+02 0.231E+02 -.199E+02 0.504E+02 -.300E+02 0.122E+01 -.367E+01 0.686E+01 0.306E-03 -.501E-04 0.743E-03 0.187E+02 0.468E+02 0.231E+02 -.199E+02 -.504E+02 -.300E+02 0.122E+01 0.367E+01 0.686E+01 0.306E-03 0.500E-04 0.742E-03 -.187E+02 0.468E+02 -.231E+02 0.199E+02 -.504E+02 0.300E+02 -.122E+01 0.367E+01 -.686E+01 -.306E-03 0.501E-04 -.743E-03 -.330E+02 0.152E+02 0.587E+02 0.362E+02 -.126E+02 -.657E+02 -.310E+01 -.268E+01 0.697E+01 -.811E-04 0.274E-03 -.789E-04 0.330E+02 0.152E+02 -.587E+02 -.362E+02 -.126E+02 0.657E+02 0.310E+01 -.268E+01 -.697E+01 0.811E-04 0.274E-03 0.789E-04 0.330E+02 -.152E+02 -.587E+02 -.362E+02 0.126E+02 0.657E+02 0.310E+01 0.268E+01 -.697E+01 0.811E-04 -.274E-03 0.789E-04 -.330E+02 -.152E+02 0.587E+02 0.362E+02 0.126E+02 -.657E+02 -.310E+01 0.268E+01 0.697E+01 -.811E-04 -.274E-03 -.789E-04 -.423E+02 0.681E+02 -.120E+02 0.470E+02 -.741E+02 0.147E+02 -.460E+01 0.599E+01 -.279E+01 0.391E-04 0.300E-04 -.131E-03 0.423E+02 0.681E+02 0.120E+02 -.470E+02 -.741E+02 -.147E+02 0.460E+01 0.599E+01 0.279E+01 -.391E-04 0.300E-04 0.131E-03 0.423E+02 -.681E+02 0.120E+02 -.470E+02 0.741E+02 -.147E+02 0.460E+01 -.599E+01 0.279E+01 -.391E-04 -.300E-04 0.131E-03 -.423E+02 -.681E+02 -.120E+02 0.470E+02 0.741E+02 0.147E+02 -.460E+01 -.599E+01 -.279E+01 0.391E-04 -.300E-04 -.131E-03 -.163E+01 0.806E+02 -.496E+01 0.221E+01 -.882E+02 0.462E+01 -.619E+00 0.763E+01 0.317E+00 0.130E-03 0.130E-03 0.961E-04 0.163E+01 0.806E+02 0.496E+01 -.221E+01 -.882E+02 -.462E+01 0.619E+00 0.763E+01 -.317E+00 -.130E-03 0.130E-03 -.960E-04 0.163E+01 -.806E+02 0.496E+01 -.221E+01 0.882E+02 -.462E+01 0.619E+00 -.763E+01 -.317E+00 -.130E-03 -.130E-03 -.961E-04 -.163E+01 -.806E+02 -.496E+01 0.221E+01 0.882E+02 0.462E+01 -.619E+00 -.763E+01 0.317E+00 0.130E-03 -.130E-03 0.960E-04 0.429E+02 -.972E+01 0.219E+02 -.494E+02 0.114E+02 -.259E+02 0.647E+01 -.168E+01 0.395E+01 -.254E-03 0.305E-03 -.376E-04 -.429E+02 -.972E+01 -.219E+02 0.494E+02 0.114E+02 0.259E+02 -.647E+01 -.168E+01 -.395E+01 0.254E-03 0.305E-03 0.377E-04 -.429E+02 0.972E+01 -.219E+02 0.494E+02 -.114E+02 0.259E+02 -.647E+01 0.168E+01 -.395E+01 0.254E-03 -.305E-03 0.376E-04 0.429E+02 0.972E+01 0.219E+02 -.494E+02 -.114E+02 -.259E+02 0.647E+01 0.168E+01 0.395E+01 -.254E-03 -.305E-03 -.377E-04 -.595E+02 0.539E-05 0.175E+02 0.665E+02 -.378E-12 -.201E+02 -.698E+01 -.169E-20 0.259E+01 -.199E-03 0.689E-07 0.134E-03 0.595E+02 -.539E-05 -.175E+02 -.665E+02 0.711E-13 0.201E+02 0.698E+01 0.169E-20 -.259E+01 0.199E-03 -.689E-07 -.134E-03 0.133E+02 0.123E-05 -.798E+02 -.137E+02 -.226E-12 0.879E+02 0.431E+00 -.212E-21 -.809E+01 -.486E-03 0.340E-07 -.158E-03 -.133E+02 -.123E-05 0.798E+02 0.137E+02 0.150E-12 -.879E+02 -.431E+00 0.212E-21 0.809E+01 0.486E-03 -.340E-07 0.158E-03 ----------------------------------------------------------------------------------------------- -.751E-10 -.627E-10 -.158E-09 0.123E-12 -.353E-12 0.568E-13 0.266E-14 0.426E-13 0.195E-13 0.213E-11 0.445E-11 -.197E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34671 0.00000 3.86290 0.003747 0.000000 0.011174 5.47694 0.00000 5.52021 -0.003747 0.000000 -0.011174 2.97508 0.00000 8.95466 0.003324 0.000000 0.003903 15.84858 0.00000 0.42845 -0.003324 0.000000 -0.003903 22.79718 4.93270 7.87161 -0.001715 0.005536 0.001076 15.69506 4.93270 1.43685 0.001715 0.005536 -0.001076 5.86077 3.09255 1.47418 0.001715 -0.005536 -0.001076 12.96289 3.09255 7.90893 -0.001715 -0.005536 0.001076 9.41183 0.00000 4.69156 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.49468 4.01263 4.71022 0.000000 0.000000 -0.000000 14.32897 4.01263 4.67289 0.000000 0.000000 -0.000000 19.45625 3.99450 2.21606 0.014832 0.001550 0.005500 19.03599 3.99450 7.09241 -0.014832 0.001550 -0.005500 9.20170 4.03075 7.12973 -0.014832 -0.001550 -0.005500 9.62195 4.03075 2.25338 0.014832 -0.001550 0.005500 21.12031 5.31835 4.81485 0.007440 0.001043 0.001189 17.37193 5.31835 4.49362 -0.007440 0.001043 -0.001189 7.53764 2.70691 4.53094 -0.007440 -0.001043 -0.001189 11.28602 2.70691 4.85217 0.007440 -0.001043 0.001189 16.89147 2.73273 9.23081 -0.012310 -0.003183 -0.013349 21.60077 2.73273 0.07766 0.012310 -0.003183 0.013349 11.76647 5.29253 0.11498 0.012310 0.003183 0.013349 7.05718 5.29253 9.26813 -0.012310 0.003183 -0.013349 3.74949 0.00000 2.72682 0.002810 0.000000 -0.007104 15.07417 0.00000 6.65629 -0.002810 0.000000 0.007104 2.14003 0.00000 5.96422 -0.002316 0.000000 -0.011454 16.68363 0.00000 3.41889 0.002316 0.000000 0.011454 23.15837 6.25360 1.15897 -0.004222 -0.005406 0.006434 15.33387 6.25360 8.14949 0.004222 -0.005406 -0.006434 5.49958 1.77166 8.18682 0.004222 0.005406 -0.006434 13.32407 1.77166 1.19629 -0.004222 0.005406 0.006434 20.27881 3.84391 8.66701 -0.000836 -0.005465 -0.007303 18.21343 3.84391 0.64145 0.000836 -0.005465 0.007303 8.37914 4.18135 0.67877 0.000836 0.005465 0.007303 10.44452 4.18135 8.70434 -0.000836 0.005465 -0.007303 20.67631 4.18309 3.96421 -0.016431 -0.021902 -0.029390 17.81593 4.18309 5.34426 0.016431 -0.021902 0.029390 7.98164 3.84216 5.38158 0.016431 0.021902 0.029390 10.84202 3.84216 4.00153 -0.016431 0.021902 -0.029390 20.55595 5.18075 6.16837 -0.000720 0.014950 0.017316 17.93628 5.18075 3.14010 0.000720 0.014950 -0.017316 8.10199 2.84451 3.17742 0.000720 -0.014950 -0.017316 10.72166 2.84451 6.20569 -0.000720 -0.014950 0.017316 20.68659 6.61122 4.18507 0.004375 -0.015937 0.002889 17.80564 6.61122 5.12340 -0.004375 -0.015937 -0.002889 7.97135 1.41403 5.16072 -0.004375 0.015937 -0.002889 10.85230 1.41403 4.22239 0.004375 0.015937 0.002889 20.25312 1.43310 9.00305 0.005642 0.009360 -0.002427 18.23912 1.43310 0.30542 -0.005642 0.009360 0.002427 8.40483 6.59216 0.34274 -0.005642 -0.009360 0.002427 10.41883 6.59216 9.04037 0.005642 -0.009360 -0.002427 21.07598 2.96071 1.46498 0.006576 -0.003612 0.000332 17.41625 2.96071 7.84348 -0.006576 -0.003612 -0.000332 7.58196 5.06455 7.88080 -0.006576 0.003612 -0.000332 11.24169 5.06455 1.50231 0.006576 0.003612 0.000332 22.60657 5.36741 4.89419 0.015834 0.014218 0.002889 15.88566 5.36741 4.41427 -0.015834 0.014218 -0.002889 6.05137 2.65785 4.45159 -0.015834 -0.014218 -0.002889 12.77228 2.65785 4.93152 0.015834 -0.014218 0.002889 3.40527 2.70998 0.17062 -0.020984 -0.018196 -0.003606 15.41838 2.70998 9.21249 0.020984 -0.018196 0.003606 25.25267 5.31528 9.17517 0.020984 0.018196 0.003606 13.23956 5.31528 0.13330 -0.020984 0.018196 -0.003606 0.56242 0.00000 2.00992 0.010559 0.000000 0.024493 18.26124 0.00000 7.37320 -0.010559 0.000000 -0.024493 9.97101 0.00000 6.64890 -0.024360 0.000000 -0.017827 8.85265 0.00000 2.73422 0.024360 0.000000 0.017827 3.63267 2.74638 6.11621 0.006634 0.033660 -0.003092 15.19098 2.74638 3.26690 -0.006634 0.033660 0.003092 25.02527 5.27888 3.22958 -0.006634 -0.033660 0.003092 13.46696 5.27888 6.07889 0.006634 -0.033660 -0.003092 20.17699 5.81921 1.56398 0.009058 0.024647 -0.005951 18.31525 5.81921 7.74449 -0.009058 0.024647 0.005951 8.48096 2.20604 7.78181 -0.009058 -0.024647 0.005951 10.34270 2.20604 1.60130 0.009058 -0.024647 -0.005951 19.81956 2.40039 6.02830 -0.016068 -0.005971 0.008593 18.67268 2.40039 3.28016 0.016068 -0.005971 -0.008593 8.83839 5.62486 3.31748 0.016068 0.005971 -0.008593 9.98526 5.62486 6.06563 -0.016068 0.005971 0.008593 3.57433 3.00532 3.20461 -0.001584 -0.013905 0.001676 15.24932 3.00532 6.17850 0.001584 -0.013905 -0.001676 25.08362 5.01993 6.14118 0.001584 0.013905 -0.001676 13.40862 5.01993 3.16729 -0.001584 0.013905 0.001676 12.30553 0.00000 7.82804 -0.002066 0.000000 0.017805 6.51812 0.00000 1.55507 0.002066 0.000000 -0.017805 1.50375 0.00000 2.29066 -0.029673 0.000000 0.002449 17.31991 0.00000 7.09245 0.029673 0.000000 -0.002449 0.02209 0.00000 2.81689 0.017694 0.000000 -0.018105 18.80157 0.00000 6.56622 -0.017694 0.000000 0.018105 10.90241 0.00000 7.01029 -0.019905 0.000000 0.011280 7.92125 0.00000 2.37282 0.019905 0.000000 -0.011280 9.39856 0.00000 7.43447 0.022081 0.000000 -0.001850 9.42510 0.00000 1.94864 -0.022081 0.000000 0.001850 4.25496 2.44022 6.84770 -0.005709 -0.000970 0.003163 14.56870 2.44022 2.53541 0.005709 -0.000970 -0.003163 24.40299 5.58503 2.49809 0.005709 0.000970 -0.003163 14.08925 5.58503 6.81038 -0.005709 0.000970 0.003163 3.05689 1.96871 5.92194 -0.003568 -0.012709 -0.001230 15.76676 1.96871 3.46117 0.003568 -0.012709 0.001230 25.60105 6.05654 3.42385 0.003568 0.012709 0.001230 12.89119 6.05654 5.88461 -0.003568 0.012709 -0.001230 21.06955 5.78282 1.13986 -0.003797 -0.005048 -0.011370 17.42269 5.78282 8.16861 0.003797 -0.005048 0.011370 7.58840 2.24243 8.20593 0.003797 0.005048 0.011370 11.23526 2.24243 1.17718 -0.003797 0.005048 -0.011370 20.35189 6.27633 2.42203 -0.003467 -0.011710 -0.007834 18.14035 6.27633 6.88644 0.003467 -0.011710 0.007834 8.30606 1.74893 6.92376 0.003467 0.011710 0.007834 10.51759 1.74893 2.45935 -0.003467 0.011710 -0.007834 20.21605 2.71572 5.18505 0.004392 -0.000068 -0.014117 18.27618 2.71572 4.12341 -0.004392 -0.000068 0.014117 8.44189 5.30954 4.16074 -0.004392 0.000068 0.014117 10.38176 5.30954 5.22238 0.004392 0.000068 -0.014117 20.39672 1.67518 6.35396 0.005222 0.004874 0.012889 18.09551 1.67518 2.95450 -0.005222 0.004874 -0.012889 8.26122 6.35007 2.99183 -0.005222 -0.004874 -0.012889 10.56243 6.35007 6.39128 0.005222 -0.004874 0.012889 3.64641 2.01839 3.15773 -0.010828 0.017538 -0.012587 15.17724 2.01839 6.22538 0.010828 0.017538 0.012587 25.01153 6.00686 6.18806 0.010828 -0.017538 0.012587 13.48071 6.00686 3.12040 -0.010828 -0.017538 -0.012587 22.41409 3.20720 2.62334 0.014015 -0.013101 0.009302 16.07814 3.20720 6.68512 -0.014015 -0.013101 -0.009302 6.24385 4.81806 6.72245 -0.014015 0.013101 -0.009302 12.57980 4.81806 2.66067 0.014015 0.013101 0.009302 13.24819 0.00000 7.51289 -0.002648 0.000000 0.001444 5.57546 0.00000 1.87022 0.002648 0.000000 -0.001444 12.28436 0.00000 8.80967 0.004619 0.000000 -0.004896 6.53930 0.00000 0.57344 -0.004619 0.000000 0.004896 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3142929764 eV energy without entropy= -689.3142929764 energy(sigma->0) = -689.31429298 d Force = 0.4337366E-03[ 0.176E-03, 0.691E-03] d Energy = 0.4454329E-03-0.117E-04 d Force = 0.2370944E+01[ 0.237E+01, 0.237E+01] d Ewald = 0.3331165E+01-0.960E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.9552115E-03 (-0.7662485E-02) number of electron 560.0000004 magnetization augmentation part 35.1301804 magnetization free energy = -0.676718528755E+03 energy without entropy= -0.676718528755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1424163E-03 (-0.1633337E-03) number of electron 560.0000004 magnetization augmentation part 35.1318550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9315 0.9315 free energy = -0.676718671172E+03 energy without entropy= -0.676718671172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.7348994E-05 (-0.2510439E-05) number of electron 560.0000004 magnetization augmentation part 35.1318550 magnetization free energy = -0.676718663823E+03 energy without entropy= -0.676718663823E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3705 2 -35.3705 3 -34.8594 4 -34.8594 5 -34.8088 6 -34.8088 7 -34.8088 8 -34.8088 9 -38.9893 10 -38.7669 11 -38.8950 12 -38.8950 13 -38.8520 14 -38.8520 15 -38.8520 16 -38.8520 17 -95.1100 18 -95.1100 19 -95.1100 20 -95.1100 21 -94.6057 22 -94.6057 23 -94.6057 24 -94.6057 25 -93.7751 26 -93.7751 27 -93.5299 28 -93.5299 29 -93.1153 30 -93.1153 31 -93.1153 32 -93.1153 33 -74.2153 34 -74.2153 35 -74.2153 36 -74.2153 37 -74.6687 38 -74.6687 39 -74.6687 40 -74.6687 41 -74.5564 42 -74.5564 43 -74.5564 44 -74.5564 45 -74.8024 46 -74.8024 47 -74.8024 48 -74.8024 49 -74.2314 50 -74.2314 51 -74.2314 52 -74.2314 53 -74.3006 54 -74.3006 55 -74.3006 56 -74.3006 57 -74.6879 58 -74.6879 59 -74.6879 60 -74.6879 61 -73.9545 62 -73.9545 63 -73.9545 64 -73.9545 65 -75.0054 66 -75.0054 67 -74.7732 68 -74.7732 69 -75.0721 70 -75.0721 71 -75.0721 72 -75.0721 73 -74.6789 74 -74.6789 75 -74.6789 76 -74.6789 77 -75.1075 78 -75.1075 79 -75.1075 80 -75.1075 81 -74.9270 82 -74.9270 83 -74.9270 84 -74.9270 85 -75.0296 86 -75.0296 87 -38.5326 88 -38.5326 89 -38.9666 90 -38.9666 91 -37.9307 92 -37.9307 93 -38.8354 94 -38.8354 95 -38.1405 96 -38.1404 97 -38.1405 98 -38.1404 99 -38.6701 100 -38.6702 101 -38.6701 102 -38.6702 103 -38.0617 104 -38.0617 105 -38.0617 106 -38.0617 107 -38.3190 108 -38.3190 109 -38.3190 110 -38.3190 111 -38.6684 112 -38.6684 113 -38.6684 114 -38.6684 115 -38.6668 116 -38.6668 117 -38.6668 118 -38.6668 119 -38.4190 120 -38.4190 121 -38.4190 122 -38.4190 123 -38.1629 124 -38.1628 125 -38.1629 126 -38.1628 127 -38.4999 128 -38.4999 129 -38.6906 130 -38.6906 E-fermi : -0.0502 XC(G=0): -8.6458 alpha+bet : -7.8948 Fermi energy: -0.0502243710 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0926 2.00000 2 -28.0926 2.00000 3 -27.6055 2.00000 4 -27.6054 2.00000 5 -27.5482 2.00000 6 -27.5481 2.00000 7 -27.5414 2.00000 8 -27.5413 2.00000 9 -23.5727 2.00000 10 -23.5627 2.00000 11 -23.4980 2.00000 12 -23.4944 2.00000 13 -23.0395 2.00000 14 -23.0344 2.00000 15 -22.9824 2.00000 16 -22.9778 2.00000 17 -19.9294 2.00000 18 -19.9083 2.00000 19 -19.8387 2.00000 20 -19.8260 2.00000 21 -19.7951 2.00000 22 -19.7950 2.00000 23 -19.7709 2.00000 24 -19.7260 2.00000 25 -19.6857 2.00000 26 -19.6822 2.00000 27 -19.6732 2.00000 28 -19.6285 2.00000 29 -19.6209 2.00000 30 -19.6114 2.00000 31 -19.5750 2.00000 32 -19.5735 2.00000 33 -19.5583 2.00000 34 -19.5494 2.00000 35 -19.5372 2.00000 36 -19.5051 2.00000 37 -19.3692 2.00000 38 -19.3498 2.00000 39 -19.3141 2.00000 40 -19.3121 2.00000 41 -19.2980 2.00000 42 -19.2950 2.00000 43 -19.2523 2.00000 44 -19.2439 2.00000 45 -19.2364 2.00000 46 -19.2355 2.00000 47 -19.2012 2.00000 48 -19.1871 2.00000 49 -19.1549 2.00000 50 -19.1402 2.00000 51 -18.8999 2.00000 52 -18.8563 2.00000 53 -18.8340 2.00000 54 -18.8155 2.00000 55 -18.8102 2.00000 56 -18.7946 2.00000 57 -18.7680 2.00000 58 -18.7678 2.00000 59 -18.7365 2.00000 60 -18.7247 2.00000 61 -18.6836 2.00000 62 -18.6693 2.00000 63 -13.4449 2.00000 64 -13.4439 2.00000 65 -13.1389 2.00000 66 -13.1362 2.00000 67 -12.8908 2.00000 68 -12.8876 2.00000 69 -12.7489 2.00000 70 -12.7464 2.00000 71 -11.6153 2.00000 72 -11.6148 2.00000 73 -11.5927 2.00000 74 -11.5903 2.00000 75 -11.5547 2.00000 76 -11.5545 2.00000 77 -11.1646 2.00000 78 -11.1571 2.00000 79 -11.1424 2.00000 80 -11.1361 2.00000 81 -11.1221 2.00000 82 -11.1197 2.00000 83 -11.1124 2.00000 84 -11.1028 2.00000 85 -11.0919 2.00000 86 -11.0868 2.00000 87 -11.0700 2.00000 88 -11.0666 2.00000 89 -11.0439 2.00000 90 -11.0408 2.00000 91 -11.0405 2.00000 92 -11.0384 2.00000 93 -11.0292 2.00000 94 -11.0275 2.00000 95 -9.5865 2.00000 96 -9.4007 2.00000 97 -9.3496 2.00000 98 -9.1744 2.00000 99 -8.9747 2.00000 100 -8.7396 2.00000 101 -8.7339 2.00000 102 -8.6128 2.00000 103 -8.0756 2.00000 104 -7.9935 2.00000 105 -7.7827 2.00000 106 -7.7591 2.00000 107 -7.7444 2.00000 108 -7.7423 2.00000 109 -7.6838 2.00000 110 -7.6748 2.00000 111 -7.5698 2.00000 112 -7.5693 2.00000 113 -7.5179 2.00000 114 -7.5045 2.00000 115 -7.4772 2.00000 116 -7.4770 2.00000 117 -7.4372 2.00000 118 -7.4261 2.00000 119 -7.3908 2.00000 120 -7.2793 2.00000 121 -7.2741 2.00000 122 -7.2383 2.00000 123 -7.1635 2.00000 124 -7.1277 2.00000 125 -7.0658 2.00000 126 -7.0133 2.00000 127 -6.9892 2.00000 128 -6.8338 2.00000 129 -6.8337 2.00000 130 -6.7354 2.00000 131 -6.6896 2.00000 132 -6.6725 2.00000 133 -6.6625 2.00000 134 -6.6111 2.00000 135 -6.5707 2.00000 136 -6.5578 2.00000 137 -6.4131 2.00000 138 -6.3509 2.00000 139 -6.2646 2.00000 140 -6.2556 2.00000 141 -6.2344 2.00000 142 -6.1110 2.00000 143 -6.1090 2.00000 144 -6.1040 2.00000 145 -5.8931 2.00000 146 -5.8831 2.00000 147 -5.7077 2.00000 148 -5.6703 2.00000 149 -5.4271 2.00000 150 -5.3815 2.00000 151 -5.2140 2.00000 152 -5.1774 2.00000 153 -5.0110 2.00000 154 -4.9402 2.00000 155 -4.9327 2.00000 156 -4.8051 2.00000 157 -4.8038 2.00000 158 -4.7597 2.00000 159 -4.6517 2.00000 160 -4.6426 2.00000 161 -4.6197 2.00000 162 -4.5551 2.00000 163 -4.5057 2.00000 164 -4.4769 2.00000 165 -4.3562 2.00000 166 -4.3397 2.00000 167 -4.1544 2.00000 168 -4.1354 2.00000 169 -3.8947 2.00000 170 -3.8028 2.00000 171 -3.7899 2.00000 172 -3.7808 2.00000 173 -3.6954 2.00000 174 -3.6710 2.00000 175 -3.6018 2.00000 176 -3.5426 2.00000 177 -3.4917 2.00000 178 -3.4579 2.00000 179 -3.4564 2.00000 180 -3.3900 2.00000 181 -3.3321 2.00000 182 -3.2816 2.00000 183 -3.2666 2.00000 184 -3.2389 2.00000 185 -3.2285 2.00000 186 -3.2176 2.00000 187 -3.1804 2.00000 188 -3.1662 2.00000 189 -3.0934 2.00000 190 -3.0917 2.00000 191 -3.0904 2.00000 192 -3.0145 2.00000 193 -2.9486 2.00000 194 -2.9442 2.00000 195 -2.8764 2.00000 196 -2.8481 2.00000 197 -2.8341 2.00000 198 -2.8103 2.00000 199 -2.7718 2.00000 200 -2.7406 2.00000 201 -2.7309 2.00000 202 -2.7078 2.00000 203 -2.5567 2.00000 204 -2.5105 2.00000 205 -2.5094 2.00000 206 -2.4798 2.00000 207 -2.4760 2.00000 208 -2.4632 2.00000 209 -2.3737 2.00000 210 -2.3404 2.00000 211 -2.3330 2.00000 212 -2.3255 2.00000 213 -2.2769 2.00000 214 -2.2483 2.00000 215 -2.2391 2.00000 216 -2.2032 2.00000 217 -2.1492 2.00000 218 -2.1076 2.00000 219 -1.9928 2.00000 220 -1.9657 2.00000 221 -1.9418 2.00000 222 -1.8933 2.00000 223 -1.8125 2.00000 224 -1.8119 2.00000 225 -1.7860 2.00000 226 -1.7810 2.00000 227 -1.7477 2.00000 228 -1.6531 2.00000 229 -1.6412 2.00000 230 -1.6344 2.00000 231 -1.5709 2.00000 232 -1.5697 2.00000 233 -1.5392 2.00000 234 -1.5233 2.00000 235 -1.4293 2.00000 236 -1.4232 2.00000 237 -1.3993 2.00000 238 -1.3871 2.00000 239 -1.3623 2.00000 240 -1.3378 2.00000 241 -1.3250 2.00000 242 -1.3049 2.00000 243 -1.2956 2.00000 244 -1.2858 2.00000 245 -1.2373 2.00000 246 -1.2277 2.00000 247 -1.2153 2.00000 248 -1.1888 2.00000 249 -1.1657 2.00000 250 -1.1428 2.00000 251 -1.0949 2.00000 252 -1.0697 2.00000 253 -1.0697 2.00000 254 -1.0650 2.00000 255 -1.0275 2.00000 256 -0.9847 2.00000 257 -0.9713 2.00000 258 -0.9330 2.00000 259 -0.9267 2.00000 260 -0.9114 2.00000 261 -0.8874 2.00000 262 -0.8851 2.00000 263 -0.8783 2.00000 264 -0.8699 2.00000 265 -0.8400 2.00000 266 -0.8304 2.00000 267 -0.7672 2.00000 268 -0.7281 2.00000 269 -0.7018 2.00000 270 -0.6535 2.00000 271 -0.6390 2.00000 272 -0.6320 2.00000 273 -0.6152 2.00000 274 -0.6073 2.00000 275 -0.5686 2.00000 276 -0.5454 2.00000 277 -0.4638 2.00000 278 -0.4627 2.00000 279 -0.3603 2.00000 280 -0.3252 2.00000 281 4.6505 0.00000 282 5.7681 0.00000 283 5.9354 0.00000 284 6.3779 0.00000 285 6.4071 0.00000 286 6.5402 0.00000 287 6.5417 0.00000 288 6.6678 0.00000 289 6.8400 0.00000 290 6.8810 0.00000 291 7.0879 0.00000 292 7.1387 0.00000 293 7.1807 0.00000 294 7.2408 0.00000 295 7.2788 0.00000 296 7.3238 0.00000 297 7.3668 0.00000 298 7.3961 0.00000 299 7.6481 0.00000 300 7.7010 0.00000 301 7.7269 0.00000 302 7.7384 0.00000 303 7.7418 0.00000 304 7.7654 0.00000 305 7.7935 0.00000 306 7.8575 0.00000 307 7.8886 0.00000 308 7.9154 0.00000 309 7.9193 0.00000 310 7.9486 0.00000 311 7.9670 0.00000 312 7.9811 0.00000 313 8.0057 0.00000 314 8.0562 0.00000 315 8.1066 0.00000 316 8.1216 0.00000 317 8.1241 0.00000 318 8.1761 0.00000 319 8.1901 0.00000 320 8.2051 0.00000 321 8.2535 0.00000 322 8.2886 0.00000 323 8.3138 0.00000 324 8.4264 0.00000 325 8.4325 0.00000 326 8.4397 0.00000 327 8.4425 0.00000 328 8.4450 0.00000 329 8.5349 0.00000 330 8.5573 0.00000 331 8.6347 0.00000 332 8.6371 0.00000 333 8.6404 0.00000 334 8.6959 0.00000 335 8.7155 0.00000 336 8.7813 0.00000 337 8.8218 0.00000 338 8.8414 0.00000 339 8.9123 0.00000 340 8.9290 0.00000 341 8.9381 0.00000 342 8.9711 0.00000 343 9.0167 0.00000 344 9.0322 0.00000 345 9.0420 0.00000 346 9.1260 0.00000 347 9.1345 0.00000 348 9.1433 0.00000 349 9.1722 0.00000 350 9.1832 0.00000 351 9.2147 0.00000 352 9.2417 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0926 2.00000 2 -28.0926 2.00000 3 -27.6054 2.00000 4 -27.6054 2.00000 5 -27.5481 2.00000 6 -27.5481 2.00000 7 -27.5414 2.00000 8 -27.5414 2.00000 9 -23.5719 2.00000 10 -23.5635 2.00000 11 -23.4988 2.00000 12 -23.4936 2.00000 13 -23.0401 2.00000 14 -23.0338 2.00000 15 -22.9817 2.00000 16 -22.9784 2.00000 17 -19.9252 2.00000 18 -19.9131 2.00000 19 -19.8361 2.00000 20 -19.8248 2.00000 21 -19.7971 2.00000 22 -19.7959 2.00000 23 -19.7687 2.00000 24 -19.7339 2.00000 25 -19.6839 2.00000 26 -19.6805 2.00000 27 -19.6690 2.00000 28 -19.6275 2.00000 29 -19.6178 2.00000 30 -19.6170 2.00000 31 -19.5813 2.00000 32 -19.5733 2.00000 33 -19.5530 2.00000 34 -19.5497 2.00000 35 -19.5381 2.00000 36 -19.5043 2.00000 37 -19.3682 2.00000 38 -19.3507 2.00000 39 -19.3172 2.00000 40 -19.3070 2.00000 41 -19.2983 2.00000 42 -19.2966 2.00000 43 -19.2477 2.00000 44 -19.2462 2.00000 45 -19.2428 2.00000 46 -19.2344 2.00000 47 -19.1936 2.00000 48 -19.1909 2.00000 49 -19.1514 2.00000 50 -19.1444 2.00000 51 -18.8998 2.00000 52 -18.8568 2.00000 53 -18.8340 2.00000 54 -18.8161 2.00000 55 -18.8101 2.00000 56 -18.7939 2.00000 57 -18.7682 2.00000 58 -18.7668 2.00000 59 -18.7365 2.00000 60 -18.7250 2.00000 61 -18.6841 2.00000 62 -18.6691 2.00000 63 -13.4447 2.00000 64 -13.4440 2.00000 65 -13.1391 2.00000 66 -13.1359 2.00000 67 -12.8895 2.00000 68 -12.8890 2.00000 69 -12.7478 2.00000 70 -12.7473 2.00000 71 -11.6155 2.00000 72 -11.6150 2.00000 73 -11.5919 2.00000 74 -11.5910 2.00000 75 -11.5547 2.00000 76 -11.5546 2.00000 77 -11.1615 2.00000 78 -11.1613 2.00000 79 -11.1404 2.00000 80 -11.1400 2.00000 81 -11.1164 2.00000 82 -11.1156 2.00000 83 -11.1131 2.00000 84 -11.1119 2.00000 85 -11.0878 2.00000 86 -11.0876 2.00000 87 -11.0686 2.00000 88 -11.0685 2.00000 89 -11.0429 2.00000 90 -11.0426 2.00000 91 -11.0396 2.00000 92 -11.0395 2.00000 93 -11.0282 2.00000 94 -11.0281 2.00000 95 -9.5806 2.00000 96 -9.4100 2.00000 97 -9.3450 2.00000 98 -9.1871 2.00000 99 -8.9366 2.00000 100 -8.7842 2.00000 101 -8.7257 2.00000 102 -8.6051 2.00000 103 -8.0497 2.00000 104 -8.0202 2.00000 105 -7.7930 2.00000 106 -7.7639 2.00000 107 -7.7359 2.00000 108 -7.7103 2.00000 109 -7.6960 2.00000 110 -7.6436 2.00000 111 -7.6181 2.00000 112 -7.5545 2.00000 113 -7.5415 2.00000 114 -7.5302 2.00000 115 -7.4805 2.00000 116 -7.4426 2.00000 117 -7.4259 2.00000 118 -7.4043 2.00000 119 -7.3752 2.00000 120 -7.3230 2.00000 121 -7.2640 2.00000 122 -7.2122 2.00000 123 -7.1749 2.00000 124 -7.1443 2.00000 125 -7.0517 2.00000 126 -7.0139 2.00000 127 -6.9637 2.00000 128 -6.9620 2.00000 129 -6.7847 2.00000 130 -6.7298 2.00000 131 -6.6723 2.00000 132 -6.6687 2.00000 133 -6.6412 2.00000 134 -6.6066 2.00000 135 -6.5687 2.00000 136 -6.5542 2.00000 137 -6.4348 2.00000 138 -6.3421 2.00000 139 -6.2716 2.00000 140 -6.2491 2.00000 141 -6.2450 2.00000 142 -6.1135 2.00000 143 -6.1071 2.00000 144 -6.1030 2.00000 145 -5.9016 2.00000 146 -5.8756 2.00000 147 -5.6999 2.00000 148 -5.6764 2.00000 149 -5.4107 2.00000 150 -5.3922 2.00000 151 -5.2386 2.00000 152 -5.1757 2.00000 153 -4.9928 2.00000 154 -4.9689 2.00000 155 -4.8623 2.00000 156 -4.8203 2.00000 157 -4.7593 2.00000 158 -4.7347 2.00000 159 -4.7194 2.00000 160 -4.6556 2.00000 161 -4.6363 2.00000 162 -4.5529 2.00000 163 -4.4868 2.00000 164 -4.4822 2.00000 165 -4.3609 2.00000 166 -4.3520 2.00000 167 -4.1613 2.00000 168 -4.1314 2.00000 169 -3.9092 2.00000 170 -3.8122 2.00000 171 -3.7795 2.00000 172 -3.7672 2.00000 173 -3.6871 2.00000 174 -3.6778 2.00000 175 -3.6084 2.00000 176 -3.5648 2.00000 177 -3.4758 2.00000 178 -3.4736 2.00000 179 -3.4516 2.00000 180 -3.4054 2.00000 181 -3.3274 2.00000 182 -3.2864 2.00000 183 -3.2604 2.00000 184 -3.2412 2.00000 185 -3.1943 2.00000 186 -3.1908 2.00000 187 -3.1702 2.00000 188 -3.1416 2.00000 189 -3.1409 2.00000 190 -3.0991 2.00000 191 -3.0724 2.00000 192 -3.0096 2.00000 193 -2.9603 2.00000 194 -2.9389 2.00000 195 -2.9221 2.00000 196 -2.8501 2.00000 197 -2.8325 2.00000 198 -2.7833 2.00000 199 -2.7528 2.00000 200 -2.7470 2.00000 201 -2.7418 2.00000 202 -2.6915 2.00000 203 -2.5262 2.00000 204 -2.5147 2.00000 205 -2.5071 2.00000 206 -2.4945 2.00000 207 -2.4744 2.00000 208 -2.4709 2.00000 209 -2.3852 2.00000 210 -2.3483 2.00000 211 -2.3230 2.00000 212 -2.3198 2.00000 213 -2.2726 2.00000 214 -2.2485 2.00000 215 -2.2419 2.00000 216 -2.2072 2.00000 217 -2.1406 2.00000 218 -2.1162 2.00000 219 -1.9789 2.00000 220 -1.9661 2.00000 221 -1.9484 2.00000 222 -1.9459 2.00000 223 -1.8277 2.00000 224 -1.8087 2.00000 225 -1.7741 2.00000 226 -1.7582 2.00000 227 -1.7070 2.00000 228 -1.6796 2.00000 229 -1.6474 2.00000 230 -1.6428 2.00000 231 -1.5620 2.00000 232 -1.5575 2.00000 233 -1.5532 2.00000 234 -1.4940 2.00000 235 -1.4700 2.00000 236 -1.4045 2.00000 237 -1.4014 2.00000 238 -1.3784 2.00000 239 -1.3509 2.00000 240 -1.3428 2.00000 241 -1.3406 2.00000 242 -1.3221 2.00000 243 -1.2796 2.00000 244 -1.2640 2.00000 245 -1.2513 2.00000 246 -1.2445 2.00000 247 -1.1918 2.00000 248 -1.1883 2.00000 249 -1.1734 2.00000 250 -1.1193 2.00000 251 -1.0967 2.00000 252 -1.0966 2.00000 253 -1.0796 2.00000 254 -1.0555 2.00000 255 -1.0410 2.00000 256 -0.9820 2.00000 257 -0.9624 2.00000 258 -0.9343 2.00000 259 -0.9279 2.00000 260 -0.9167 2.00000 261 -0.9056 2.00000 262 -0.8942 2.00000 263 -0.8808 2.00000 264 -0.8762 2.00000 265 -0.8044 2.00000 266 -0.7982 2.00000 267 -0.7775 2.00000 268 -0.7204 2.00000 269 -0.6902 2.00000 270 -0.6528 2.00000 271 -0.6464 2.00000 272 -0.6367 2.00000 273 -0.6268 2.00000 274 -0.6148 2.00000 275 -0.5617 2.00000 276 -0.5581 2.00000 277 -0.5104 2.00000 278 -0.3899 2.00000 279 -0.3722 2.00000 280 -0.3474 2.00000 281 5.0254 0.00000 282 5.1370 0.00000 283 6.0981 0.00000 284 6.1483 0.00000 285 6.5108 0.00000 286 6.5252 0.00000 287 6.5459 0.00000 288 6.7437 0.00000 289 6.9249 0.00000 290 7.0702 0.00000 291 7.0817 0.00000 292 7.1302 0.00000 293 7.2504 0.00000 294 7.2693 0.00000 295 7.3146 0.00000 296 7.3667 0.00000 297 7.3878 0.00000 298 7.5407 0.00000 299 7.5484 0.00000 300 7.6107 0.00000 301 7.6435 0.00000 302 7.6808 0.00000 303 7.7480 0.00000 304 7.7563 0.00000 305 7.8017 0.00000 306 7.8020 0.00000 307 7.8551 0.00000 308 7.8901 0.00000 309 7.9063 0.00000 310 7.9178 0.00000 311 7.9653 0.00000 312 7.9688 0.00000 313 8.0324 0.00000 314 8.0452 0.00000 315 8.0712 0.00000 316 8.0863 0.00000 317 8.1598 0.00000 318 8.1961 0.00000 319 8.2134 0.00000 320 8.2623 0.00000 321 8.2706 0.00000 322 8.2993 0.00000 323 8.3473 0.00000 324 8.3609 0.00000 325 8.3735 0.00000 326 8.4104 0.00000 327 8.4256 0.00000 328 8.4461 0.00000 329 8.5103 0.00000 330 8.5375 0.00000 331 8.5839 0.00000 332 8.5873 0.00000 333 8.6559 0.00000 334 8.7357 0.00000 335 8.7390 0.00000 336 8.8272 0.00000 337 8.8280 0.00000 338 8.8505 0.00000 339 8.8678 0.00000 340 8.9452 0.00000 341 8.9704 0.00000 342 8.9755 0.00000 343 8.9933 0.00000 344 9.0097 0.00000 345 9.0390 0.00000 346 9.0756 0.00000 347 9.1435 0.00000 348 9.1739 0.00000 349 9.2180 0.00000 350 9.2313 0.00000 351 9.2364 0.00000 352 9.2567 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0926 2.00000 2 -28.0926 2.00000 3 -27.6055 2.00000 4 -27.6054 2.00000 5 -27.5482 2.00000 6 -27.5481 2.00000 7 -27.5414 2.00000 8 -27.5413 2.00000 9 -23.5711 2.00000 10 -23.5643 2.00000 11 -23.4997 2.00000 12 -23.4928 2.00000 13 -23.0406 2.00000 14 -23.0333 2.00000 15 -22.9812 2.00000 16 -22.9791 2.00000 17 -19.9312 2.00000 18 -19.9055 2.00000 19 -19.8355 2.00000 20 -19.8250 2.00000 21 -19.7996 2.00000 22 -19.7956 2.00000 23 -19.7637 2.00000 24 -19.7409 2.00000 25 -19.6888 2.00000 26 -19.6701 2.00000 27 -19.6699 2.00000 28 -19.6321 2.00000 29 -19.6195 2.00000 30 -19.6167 2.00000 31 -19.5819 2.00000 32 -19.5726 2.00000 33 -19.5502 2.00000 34 -19.5490 2.00000 35 -19.5408 2.00000 36 -19.5034 2.00000 37 -19.3649 2.00000 38 -19.3521 2.00000 39 -19.3222 2.00000 40 -19.3006 2.00000 41 -19.3001 2.00000 42 -19.2977 2.00000 43 -19.2471 2.00000 44 -19.2463 2.00000 45 -19.2426 2.00000 46 -19.2374 2.00000 47 -19.1940 2.00000 48 -19.1864 2.00000 49 -19.1494 2.00000 50 -19.1486 2.00000 51 -18.8994 2.00000 52 -18.8575 2.00000 53 -18.8339 2.00000 54 -18.8171 2.00000 55 -18.8097 2.00000 56 -18.7932 2.00000 57 -18.7687 2.00000 58 -18.7660 2.00000 59 -18.7365 2.00000 60 -18.7252 2.00000 61 -18.6845 2.00000 62 -18.6688 2.00000 63 -13.4456 2.00000 64 -13.4432 2.00000 65 -13.1393 2.00000 66 -13.1356 2.00000 67 -12.8903 2.00000 68 -12.8881 2.00000 69 -12.7493 2.00000 70 -12.7457 2.00000 71 -11.6162 2.00000 72 -11.6147 2.00000 73 -11.5917 2.00000 74 -11.5911 2.00000 75 -11.5548 2.00000 76 -11.5545 2.00000 77 -11.1642 2.00000 78 -11.1574 2.00000 79 -11.1427 2.00000 80 -11.1354 2.00000 81 -11.1214 2.00000 82 -11.1208 2.00000 83 -11.1119 2.00000 84 -11.1042 2.00000 85 -11.0928 2.00000 86 -11.0863 2.00000 87 -11.0702 2.00000 88 -11.0663 2.00000 89 -11.0446 2.00000 90 -11.0418 2.00000 91 -11.0399 2.00000 92 -11.0378 2.00000 93 -11.0291 2.00000 94 -11.0276 2.00000 95 -9.5807 2.00000 96 -9.4028 2.00000 97 -9.3472 2.00000 98 -9.1825 2.00000 99 -8.9431 2.00000 100 -8.7779 2.00000 101 -8.7772 2.00000 102 -8.5573 2.00000 103 -8.0641 2.00000 104 -7.9847 2.00000 105 -7.8034 2.00000 106 -7.7949 2.00000 107 -7.7243 2.00000 108 -7.7067 2.00000 109 -7.6971 2.00000 110 -7.6706 2.00000 111 -7.6213 2.00000 112 -7.5427 2.00000 113 -7.5078 2.00000 114 -7.4985 2.00000 115 -7.4880 2.00000 116 -7.4758 2.00000 117 -7.4242 2.00000 118 -7.3943 2.00000 119 -7.3554 2.00000 120 -7.3444 2.00000 121 -7.2655 2.00000 122 -7.2307 2.00000 123 -7.1980 2.00000 124 -7.1340 2.00000 125 -7.0655 2.00000 126 -7.0070 2.00000 127 -6.9458 2.00000 128 -6.9075 2.00000 129 -6.8615 2.00000 130 -6.7389 2.00000 131 -6.6616 2.00000 132 -6.6570 2.00000 133 -6.6445 2.00000 134 -6.5859 2.00000 135 -6.5762 2.00000 136 -6.5463 2.00000 137 -6.4158 2.00000 138 -6.3700 2.00000 139 -6.2675 2.00000 140 -6.2493 2.00000 141 -6.2415 2.00000 142 -6.1158 2.00000 143 -6.1100 2.00000 144 -6.0989 2.00000 145 -5.9117 2.00000 146 -5.8675 2.00000 147 -5.6915 2.00000 148 -5.6797 2.00000 149 -5.4455 2.00000 150 -5.3481 2.00000 151 -5.2592 2.00000 152 -5.1744 2.00000 153 -5.0222 2.00000 154 -4.9397 2.00000 155 -4.8668 2.00000 156 -4.7887 2.00000 157 -4.7290 2.00000 158 -4.7240 2.00000 159 -4.7081 2.00000 160 -4.6956 2.00000 161 -4.6473 2.00000 162 -4.5635 2.00000 163 -4.5498 2.00000 164 -4.4232 2.00000 165 -4.3679 2.00000 166 -4.3590 2.00000 167 -4.1651 2.00000 168 -4.1274 2.00000 169 -3.9254 2.00000 170 -3.7949 2.00000 171 -3.7797 2.00000 172 -3.7701 2.00000 173 -3.7073 2.00000 174 -3.6802 2.00000 175 -3.5725 2.00000 176 -3.5609 2.00000 177 -3.4881 2.00000 178 -3.4781 2.00000 179 -3.4302 2.00000 180 -3.4153 2.00000 181 -3.3425 2.00000 182 -3.2945 2.00000 183 -3.2459 2.00000 184 -3.2396 2.00000 185 -3.2137 2.00000 186 -3.1800 2.00000 187 -3.1781 2.00000 188 -3.1539 2.00000 189 -3.1076 2.00000 190 -3.1018 2.00000 191 -3.0612 2.00000 192 -3.0551 2.00000 193 -2.9607 2.00000 194 -2.9252 2.00000 195 -2.8810 2.00000 196 -2.8433 2.00000 197 -2.8156 2.00000 198 -2.7810 2.00000 199 -2.7758 2.00000 200 -2.7677 2.00000 201 -2.7219 2.00000 202 -2.6920 2.00000 203 -2.5532 2.00000 204 -2.5209 2.00000 205 -2.4985 2.00000 206 -2.4846 2.00000 207 -2.4791 2.00000 208 -2.4431 2.00000 209 -2.3949 2.00000 210 -2.3585 2.00000 211 -2.3481 2.00000 212 -2.2919 2.00000 213 -2.2500 2.00000 214 -2.2489 2.00000 215 -2.2458 2.00000 216 -2.2172 2.00000 217 -2.1331 2.00000 218 -2.1318 2.00000 219 -1.9944 2.00000 220 -1.9767 2.00000 221 -1.9361 2.00000 222 -1.8653 2.00000 223 -1.8331 2.00000 224 -1.8269 2.00000 225 -1.8206 2.00000 226 -1.7796 2.00000 227 -1.7213 2.00000 228 -1.6754 2.00000 229 -1.6407 2.00000 230 -1.6209 2.00000 231 -1.5840 2.00000 232 -1.5566 2.00000 233 -1.5518 2.00000 234 -1.4766 2.00000 235 -1.4431 2.00000 236 -1.4346 2.00000 237 -1.3954 2.00000 238 -1.3909 2.00000 239 -1.3680 2.00000 240 -1.3413 2.00000 241 -1.3395 2.00000 242 -1.3214 2.00000 243 -1.3088 2.00000 244 -1.2615 2.00000 245 -1.2450 2.00000 246 -1.2232 2.00000 247 -1.2046 2.00000 248 -1.1939 2.00000 249 -1.1544 2.00000 250 -1.1383 2.00000 251 -1.0952 2.00000 252 -1.0664 2.00000 253 -1.0610 2.00000 254 -1.0403 2.00000 255 -1.0255 2.00000 256 -0.9872 2.00000 257 -0.9689 2.00000 258 -0.9581 2.00000 259 -0.9537 2.00000 260 -0.9215 2.00000 261 -0.9194 2.00000 262 -0.8961 2.00000 263 -0.8730 2.00000 264 -0.8520 2.00000 265 -0.8069 2.00000 266 -0.7907 2.00000 267 -0.7700 2.00000 268 -0.7234 2.00000 269 -0.6800 2.00000 270 -0.6798 2.00000 271 -0.6448 2.00000 272 -0.6327 2.00000 273 -0.6278 2.00000 274 -0.6114 2.00000 275 -0.5668 2.00000 276 -0.5537 2.00000 277 -0.4989 2.00000 278 -0.4359 2.00000 279 -0.3678 2.00000 280 -0.3175 2.00000 281 5.2311 0.00000 282 5.3623 0.00000 283 5.3871 0.00000 284 6.0287 0.00000 285 6.4691 0.00000 286 6.6230 0.00000 287 6.8161 0.00000 288 6.8193 0.00000 289 7.0030 0.00000 290 7.0979 0.00000 291 7.1291 0.00000 292 7.1489 0.00000 293 7.1830 0.00000 294 7.3547 0.00000 295 7.3556 0.00000 296 7.3687 0.00000 297 7.3894 0.00000 298 7.4586 0.00000 299 7.5814 0.00000 300 7.5931 0.00000 301 7.6424 0.00000 302 7.6846 0.00000 303 7.7117 0.00000 304 7.7232 0.00000 305 7.7778 0.00000 306 7.8137 0.00000 307 7.8474 0.00000 308 7.8562 0.00000 309 7.8983 0.00000 310 7.9005 0.00000 311 7.9548 0.00000 312 7.9636 0.00000 313 8.0291 0.00000 314 8.0352 0.00000 315 8.1177 0.00000 316 8.1209 0.00000 317 8.1736 0.00000 318 8.1878 0.00000 319 8.2142 0.00000 320 8.2222 0.00000 321 8.2380 0.00000 322 8.2663 0.00000 323 8.3849 0.00000 324 8.3910 0.00000 325 8.4169 0.00000 326 8.4381 0.00000 327 8.4709 0.00000 328 8.4951 0.00000 329 8.5076 0.00000 330 8.5402 0.00000 331 8.5676 0.00000 332 8.6349 0.00000 333 8.7015 0.00000 334 8.7422 0.00000 335 8.7425 0.00000 336 8.7695 0.00000 337 8.7830 0.00000 338 8.8157 0.00000 339 8.8280 0.00000 340 8.8369 0.00000 341 8.8483 0.00000 342 8.9231 0.00000 343 8.9504 0.00000 344 9.0290 0.00000 345 9.0538 0.00000 346 9.0597 0.00000 347 9.0662 0.00000 348 9.1184 0.00000 349 9.1509 0.00000 350 9.2049 0.00000 351 9.3007 0.00000 352 9.3076 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0926 2.00000 2 -28.0926 2.00000 3 -27.6055 2.00000 4 -27.6054 2.00000 5 -27.5482 2.00000 6 -27.5480 2.00000 7 -27.5414 2.00000 8 -27.5413 2.00000 9 -23.5725 2.00000 10 -23.5625 2.00000 11 -23.4979 2.00000 12 -23.4943 2.00000 13 -23.0396 2.00000 14 -23.0346 2.00000 15 -22.9824 2.00000 16 -22.9778 2.00000 17 -19.9339 2.00000 18 -19.9129 2.00000 19 -19.8352 2.00000 20 -19.8292 2.00000 21 -19.7972 2.00000 22 -19.7931 2.00000 23 -19.7718 2.00000 24 -19.7178 2.00000 25 -19.6898 2.00000 26 -19.6819 2.00000 27 -19.6512 2.00000 28 -19.6436 2.00000 29 -19.6194 2.00000 30 -19.6103 2.00000 31 -19.5799 2.00000 32 -19.5710 2.00000 33 -19.5643 2.00000 34 -19.5476 2.00000 35 -19.5438 2.00000 36 -19.4901 2.00000 37 -19.3672 2.00000 38 -19.3490 2.00000 39 -19.3141 2.00000 40 -19.3111 2.00000 41 -19.2970 2.00000 42 -19.2960 2.00000 43 -19.2532 2.00000 44 -19.2436 2.00000 45 -19.2400 2.00000 46 -19.2222 2.00000 47 -19.1945 2.00000 48 -19.1876 2.00000 49 -19.1653 2.00000 50 -19.1466 2.00000 51 -18.8999 2.00000 52 -18.8570 2.00000 53 -18.8350 2.00000 54 -18.8180 2.00000 55 -18.8111 2.00000 56 -18.7945 2.00000 57 -18.7699 2.00000 58 -18.7681 2.00000 59 -18.7360 2.00000 60 -18.7241 2.00000 61 -18.6834 2.00000 62 -18.6690 2.00000 63 -13.4505 2.00000 64 -13.4505 2.00000 65 -13.1293 2.00000 66 -13.1258 2.00000 67 -12.8924 2.00000 68 -12.8890 2.00000 69 -12.7495 2.00000 70 -12.7451 2.00000 71 -11.6159 2.00000 72 -11.6156 2.00000 73 -11.5926 2.00000 74 -11.5908 2.00000 75 -11.5560 2.00000 76 -11.5554 2.00000 77 -11.1655 2.00000 78 -11.1580 2.00000 79 -11.1429 2.00000 80 -11.1364 2.00000 81 -11.1219 2.00000 82 -11.1193 2.00000 83 -11.1129 2.00000 84 -11.1040 2.00000 85 -11.0921 2.00000 86 -11.0867 2.00000 87 -11.0700 2.00000 88 -11.0670 2.00000 89 -11.0428 2.00000 90 -11.0422 2.00000 91 -11.0409 2.00000 92 -11.0384 2.00000 93 -11.0294 2.00000 94 -11.0278 2.00000 95 -9.5611 2.00000 96 -9.3670 2.00000 97 -9.3242 2.00000 98 -9.1431 2.00000 99 -8.9987 2.00000 100 -8.7973 2.00000 101 -8.7907 2.00000 102 -8.6455 2.00000 103 -8.0375 2.00000 104 -7.9929 2.00000 105 -7.8253 2.00000 106 -7.7567 2.00000 107 -7.7507 2.00000 108 -7.7359 2.00000 109 -7.6944 2.00000 110 -7.6908 2.00000 111 -7.5777 2.00000 112 -7.5637 2.00000 113 -7.5293 2.00000 114 -7.5280 2.00000 115 -7.4818 2.00000 116 -7.4458 2.00000 117 -7.4372 2.00000 118 -7.3913 2.00000 119 -7.3460 2.00000 120 -7.3077 2.00000 121 -7.2957 2.00000 122 -7.2565 2.00000 123 -7.1362 2.00000 124 -7.1282 2.00000 125 -7.0518 2.00000 126 -6.9633 2.00000 127 -6.9587 2.00000 128 -6.9453 2.00000 129 -6.7710 2.00000 130 -6.7538 2.00000 131 -6.6775 2.00000 132 -6.6514 2.00000 133 -6.6423 2.00000 134 -6.6030 2.00000 135 -6.5894 2.00000 136 -6.5045 2.00000 137 -6.4500 2.00000 138 -6.3260 2.00000 139 -6.2703 2.00000 140 -6.2596 2.00000 141 -6.2293 2.00000 142 -6.1619 2.00000 143 -6.1405 2.00000 144 -6.0704 2.00000 145 -5.8985 2.00000 146 -5.8824 2.00000 147 -5.7158 2.00000 148 -5.6592 2.00000 149 -5.4246 2.00000 150 -5.3615 2.00000 151 -5.1765 2.00000 152 -5.1728 2.00000 153 -5.0382 2.00000 154 -4.9535 2.00000 155 -4.9288 2.00000 156 -4.7943 2.00000 157 -4.7815 2.00000 158 -4.7781 2.00000 159 -4.6703 2.00000 160 -4.6631 2.00000 161 -4.6117 2.00000 162 -4.5884 2.00000 163 -4.5173 2.00000 164 -4.4211 2.00000 165 -4.3360 2.00000 166 -4.2961 2.00000 167 -4.2373 2.00000 168 -4.2064 2.00000 169 -3.8787 2.00000 170 -3.8681 2.00000 171 -3.8108 2.00000 172 -3.7634 2.00000 173 -3.6717 2.00000 174 -3.6632 2.00000 175 -3.5937 2.00000 176 -3.5388 2.00000 177 -3.4109 2.00000 178 -3.3719 2.00000 179 -3.3346 2.00000 180 -3.3188 2.00000 181 -3.2813 2.00000 182 -3.2705 2.00000 183 -3.2491 2.00000 184 -3.2321 2.00000 185 -3.2086 2.00000 186 -3.1891 2.00000 187 -3.1753 2.00000 188 -3.1699 2.00000 189 -3.1501 2.00000 190 -3.1375 2.00000 191 -3.0582 2.00000 192 -3.0568 2.00000 193 -3.0210 2.00000 194 -3.0147 2.00000 195 -2.8876 2.00000 196 -2.8533 2.00000 197 -2.8524 2.00000 198 -2.8331 2.00000 199 -2.8180 2.00000 200 -2.7587 2.00000 201 -2.7205 2.00000 202 -2.6823 2.00000 203 -2.5702 2.00000 204 -2.5663 2.00000 205 -2.5644 2.00000 206 -2.5528 2.00000 207 -2.4828 2.00000 208 -2.4811 2.00000 209 -2.3646 2.00000 210 -2.3367 2.00000 211 -2.2808 2.00000 212 -2.2749 2.00000 213 -2.2735 2.00000 214 -2.2467 2.00000 215 -2.2225 2.00000 216 -2.2202 2.00000 217 -2.1753 2.00000 218 -2.0843 2.00000 219 -1.9858 2.00000 220 -1.9549 2.00000 221 -1.8637 2.00000 222 -1.8607 2.00000 223 -1.8089 2.00000 224 -1.7928 2.00000 225 -1.7867 2.00000 226 -1.7512 2.00000 227 -1.7504 2.00000 228 -1.6836 2.00000 229 -1.6262 2.00000 230 -1.6094 2.00000 231 -1.5696 2.00000 232 -1.5534 2.00000 233 -1.5478 2.00000 234 -1.5147 2.00000 235 -1.4634 2.00000 236 -1.4615 2.00000 237 -1.4229 2.00000 238 -1.3695 2.00000 239 -1.3619 2.00000 240 -1.3282 2.00000 241 -1.3177 2.00000 242 -1.3054 2.00000 243 -1.2711 2.00000 244 -1.2677 2.00000 245 -1.2663 2.00000 246 -1.2279 2.00000 247 -1.2261 2.00000 248 -1.1980 2.00000 249 -1.1475 2.00000 250 -1.1212 2.00000 251 -1.0960 2.00000 252 -1.0682 2.00000 253 -1.0585 2.00000 254 -1.0547 2.00000 255 -1.0405 2.00000 256 -1.0063 2.00000 257 -0.9869 2.00000 258 -0.9755 2.00000 259 -0.9706 2.00000 260 -0.9652 2.00000 261 -0.8907 2.00000 262 -0.8867 2.00000 263 -0.8866 2.00000 264 -0.8808 2.00000 265 -0.8275 2.00000 266 -0.8218 2.00000 267 -0.7740 2.00000 268 -0.7286 2.00000 269 -0.7199 2.00000 270 -0.6577 2.00000 271 -0.6565 2.00000 272 -0.6368 2.00000 273 -0.6170 2.00000 274 -0.6057 2.00000 275 -0.5709 2.00000 276 -0.5442 2.00000 277 -0.4670 2.00000 278 -0.4576 2.00000 279 -0.3632 2.00000 280 -0.3202 2.00000 281 5.1920 0.00000 282 5.4499 0.00000 283 6.1926 0.00000 284 6.2213 0.00000 285 6.3109 0.00000 286 6.3376 0.00000 287 6.6841 0.00000 288 6.7043 0.00000 289 6.8123 0.00000 290 6.8191 0.00000 291 7.0294 0.00000 292 7.0906 0.00000 293 7.1669 0.00000 294 7.1942 0.00000 295 7.1950 0.00000 296 7.2851 0.00000 297 7.2935 0.00000 298 7.3881 0.00000 299 7.5287 0.00000 300 7.5983 0.00000 301 7.6356 0.00000 302 7.6566 0.00000 303 7.6832 0.00000 304 7.7430 0.00000 305 7.7818 0.00000 306 7.8824 0.00000 307 7.9023 0.00000 308 7.9257 0.00000 309 7.9417 0.00000 310 7.9845 0.00000 311 8.0039 0.00000 312 8.0685 0.00000 313 8.0700 0.00000 314 8.0903 0.00000 315 8.1076 0.00000 316 8.1160 0.00000 317 8.1911 0.00000 318 8.1931 0.00000 319 8.2431 0.00000 320 8.2591 0.00000 321 8.2780 0.00000 322 8.2976 0.00000 323 8.3233 0.00000 324 8.3726 0.00000 325 8.4665 0.00000 326 8.4816 0.00000 327 8.5391 0.00000 328 8.5636 0.00000 329 8.5811 0.00000 330 8.6087 0.00000 331 8.6287 0.00000 332 8.6944 0.00000 333 8.7062 0.00000 334 8.7449 0.00000 335 8.7509 0.00000 336 8.7518 0.00000 337 8.8403 0.00000 338 8.8895 0.00000 339 8.9207 0.00000 340 8.9536 0.00000 341 8.9872 0.00000 342 8.9936 0.00000 343 9.0162 0.00000 344 9.0240 0.00000 345 9.0364 0.00000 346 9.1205 0.00000 347 9.1410 0.00000 348 9.1631 0.00000 349 9.1784 0.00000 350 9.2078 0.00000 351 9.2210 0.00000 352 9.2690 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0926 2.00000 2 -28.0926 2.00000 3 -27.6054 2.00000 4 -27.6054 2.00000 5 -27.5481 2.00000 6 -27.5481 2.00000 7 -27.5414 2.00000 8 -27.5414 2.00000 9 -23.5718 2.00000 10 -23.5633 2.00000 11 -23.4988 2.00000 12 -23.4935 2.00000 13 -23.0402 2.00000 14 -23.0340 2.00000 15 -22.9818 2.00000 16 -22.9785 2.00000 17 -19.9299 2.00000 18 -19.9176 2.00000 19 -19.8330 2.00000 20 -19.8286 2.00000 21 -19.7982 2.00000 22 -19.7977 2.00000 23 -19.7648 2.00000 24 -19.7290 2.00000 25 -19.6864 2.00000 26 -19.6763 2.00000 27 -19.6498 2.00000 28 -19.6446 2.00000 29 -19.6170 2.00000 30 -19.6150 2.00000 31 -19.5880 2.00000 32 -19.5691 2.00000 33 -19.5571 2.00000 34 -19.5487 2.00000 35 -19.5458 2.00000 36 -19.4902 2.00000 37 -19.3654 2.00000 38 -19.3503 2.00000 39 -19.3171 2.00000 40 -19.3064 2.00000 41 -19.2985 2.00000 42 -19.2959 2.00000 43 -19.2484 2.00000 44 -19.2464 2.00000 45 -19.2425 2.00000 46 -19.2262 2.00000 47 -19.1903 2.00000 48 -19.1877 2.00000 49 -19.1614 2.00000 50 -19.1508 2.00000 51 -18.9004 2.00000 52 -18.8570 2.00000 53 -18.8351 2.00000 54 -18.8185 2.00000 55 -18.8112 2.00000 56 -18.7938 2.00000 57 -18.7694 2.00000 58 -18.7681 2.00000 59 -18.7361 2.00000 60 -18.7245 2.00000 61 -18.6838 2.00000 62 -18.6689 2.00000 63 -13.4512 2.00000 64 -13.4498 2.00000 65 -13.1293 2.00000 66 -13.1256 2.00000 67 -12.8909 2.00000 68 -12.8905 2.00000 69 -12.7473 2.00000 70 -12.7471 2.00000 71 -11.6162 2.00000 72 -11.6157 2.00000 73 -11.5921 2.00000 74 -11.5913 2.00000 75 -11.5558 2.00000 76 -11.5556 2.00000 77 -11.1625 2.00000 78 -11.1623 2.00000 79 -11.1404 2.00000 80 -11.1400 2.00000 81 -11.1166 2.00000 82 -11.1158 2.00000 83 -11.1138 2.00000 84 -11.1126 2.00000 85 -11.0879 2.00000 86 -11.0878 2.00000 87 -11.0690 2.00000 88 -11.0687 2.00000 89 -11.0421 2.00000 90 -11.0418 2.00000 91 -11.0405 2.00000 92 -11.0403 2.00000 93 -11.0285 2.00000 94 -11.0283 2.00000 95 -9.5606 2.00000 96 -9.3673 2.00000 97 -9.3247 2.00000 98 -9.1444 2.00000 99 -8.9892 2.00000 100 -8.8082 2.00000 101 -8.7917 2.00000 102 -8.6420 2.00000 103 -8.0201 2.00000 104 -8.0058 2.00000 105 -7.8213 2.00000 106 -7.7699 2.00000 107 -7.7551 2.00000 108 -7.7170 2.00000 109 -7.6853 2.00000 110 -7.6507 2.00000 111 -7.6410 2.00000 112 -7.5841 2.00000 113 -7.5353 2.00000 114 -7.5276 2.00000 115 -7.4768 2.00000 116 -7.4326 2.00000 117 -7.4305 2.00000 118 -7.3880 2.00000 119 -7.3404 2.00000 120 -7.3276 2.00000 121 -7.2826 2.00000 122 -7.2450 2.00000 123 -7.1426 2.00000 124 -7.1224 2.00000 125 -7.0738 2.00000 126 -6.9506 2.00000 127 -6.9401 2.00000 128 -6.9276 2.00000 129 -6.8167 2.00000 130 -6.7560 2.00000 131 -6.7031 2.00000 132 -6.6624 2.00000 133 -6.6341 2.00000 134 -6.5837 2.00000 135 -6.5757 2.00000 136 -6.5141 2.00000 137 -6.4304 2.00000 138 -6.2981 2.00000 139 -6.2956 2.00000 140 -6.2550 2.00000 141 -6.2349 2.00000 142 -6.1566 2.00000 143 -6.1537 2.00000 144 -6.0700 2.00000 145 -5.8999 2.00000 146 -5.8813 2.00000 147 -5.6971 2.00000 148 -5.6793 2.00000 149 -5.3956 2.00000 150 -5.3710 2.00000 151 -5.2046 2.00000 152 -5.1754 2.00000 153 -5.0129 2.00000 154 -5.0015 2.00000 155 -4.8598 2.00000 156 -4.8204 2.00000 157 -4.7669 2.00000 158 -4.7284 2.00000 159 -4.7274 2.00000 160 -4.6756 2.00000 161 -4.6091 2.00000 162 -4.5844 2.00000 163 -4.4837 2.00000 164 -4.4698 2.00000 165 -4.3353 2.00000 166 -4.3015 2.00000 167 -4.2449 2.00000 168 -4.2003 2.00000 169 -3.8879 2.00000 170 -3.8648 2.00000 171 -3.8142 2.00000 172 -3.7548 2.00000 173 -3.6685 2.00000 174 -3.6638 2.00000 175 -3.5859 2.00000 176 -3.5298 2.00000 177 -3.3992 2.00000 178 -3.3973 2.00000 179 -3.3291 2.00000 180 -3.3236 2.00000 181 -3.3034 2.00000 182 -3.2722 2.00000 183 -3.2536 2.00000 184 -3.2279 2.00000 185 -3.2272 2.00000 186 -3.1810 2.00000 187 -3.1690 2.00000 188 -3.1493 2.00000 189 -3.1222 2.00000 190 -3.1221 2.00000 191 -3.0806 2.00000 192 -3.0367 2.00000 193 -3.0276 2.00000 194 -3.0159 2.00000 195 -2.8889 2.00000 196 -2.8468 2.00000 197 -2.8252 2.00000 198 -2.8243 2.00000 199 -2.7951 2.00000 200 -2.7842 2.00000 201 -2.7261 2.00000 202 -2.7218 2.00000 203 -2.5755 2.00000 204 -2.5723 2.00000 205 -2.5620 2.00000 206 -2.5554 2.00000 207 -2.4825 2.00000 208 -2.4778 2.00000 209 -2.3381 2.00000 210 -2.3096 2.00000 211 -2.3001 2.00000 212 -2.2956 2.00000 213 -2.2625 2.00000 214 -2.2387 2.00000 215 -2.2347 2.00000 216 -2.2311 2.00000 217 -2.1711 2.00000 218 -2.1018 2.00000 219 -1.9938 2.00000 220 -1.9545 2.00000 221 -1.8712 2.00000 222 -1.8408 2.00000 223 -1.8292 2.00000 224 -1.8008 2.00000 225 -1.7797 2.00000 226 -1.7515 2.00000 227 -1.7389 2.00000 228 -1.7031 2.00000 229 -1.6288 2.00000 230 -1.6191 2.00000 231 -1.5672 2.00000 232 -1.5541 2.00000 233 -1.5182 2.00000 234 -1.5033 2.00000 235 -1.4706 2.00000 236 -1.4515 2.00000 237 -1.4221 2.00000 238 -1.3728 2.00000 239 -1.3533 2.00000 240 -1.3435 2.00000 241 -1.3329 2.00000 242 -1.2906 2.00000 243 -1.2690 2.00000 244 -1.2663 2.00000 245 -1.2630 2.00000 246 -1.2385 2.00000 247 -1.2123 2.00000 248 -1.1859 2.00000 249 -1.1837 2.00000 250 -1.1073 2.00000 251 -1.1028 2.00000 252 -1.0925 2.00000 253 -1.0475 2.00000 254 -1.0411 2.00000 255 -1.0391 2.00000 256 -1.0188 2.00000 257 -1.0014 2.00000 258 -0.9580 2.00000 259 -0.9579 2.00000 260 -0.9397 2.00000 261 -0.9114 2.00000 262 -0.9014 2.00000 263 -0.8868 2.00000 264 -0.8854 2.00000 265 -0.8037 2.00000 266 -0.8022 2.00000 267 -0.7759 2.00000 268 -0.7239 2.00000 269 -0.7152 2.00000 270 -0.6590 2.00000 271 -0.6559 2.00000 272 -0.6383 2.00000 273 -0.6295 2.00000 274 -0.6168 2.00000 275 -0.5631 2.00000 276 -0.5576 2.00000 277 -0.5153 2.00000 278 -0.3878 2.00000 279 -0.3682 2.00000 280 -0.3461 2.00000 281 5.3821 0.00000 282 5.6430 0.00000 283 5.7546 0.00000 284 5.8882 0.00000 285 6.4159 0.00000 286 6.4519 0.00000 287 6.5910 0.00000 288 6.6374 0.00000 289 6.8536 0.00000 290 6.9185 0.00000 291 7.0534 0.00000 292 7.1260 0.00000 293 7.1891 0.00000 294 7.2146 0.00000 295 7.2516 0.00000 296 7.3663 0.00000 297 7.4104 0.00000 298 7.4743 0.00000 299 7.4968 0.00000 300 7.5790 0.00000 301 7.6007 0.00000 302 7.6655 0.00000 303 7.7106 0.00000 304 7.7733 0.00000 305 7.8389 0.00000 306 7.8573 0.00000 307 7.8733 0.00000 308 7.8823 0.00000 309 7.9350 0.00000 310 7.9481 0.00000 311 7.9706 0.00000 312 7.9787 0.00000 313 8.0674 0.00000 314 8.0791 0.00000 315 8.1100 0.00000 316 8.1134 0.00000 317 8.1374 0.00000 318 8.1522 0.00000 319 8.2522 0.00000 320 8.2783 0.00000 321 8.3364 0.00000 322 8.3547 0.00000 323 8.3826 0.00000 324 8.3837 0.00000 325 8.4022 0.00000 326 8.4680 0.00000 327 8.5096 0.00000 328 8.5301 0.00000 329 8.5825 0.00000 330 8.5893 0.00000 331 8.6148 0.00000 332 8.6331 0.00000 333 8.6821 0.00000 334 8.7196 0.00000 335 8.7290 0.00000 336 8.7641 0.00000 337 8.8334 0.00000 338 8.8465 0.00000 339 8.9300 0.00000 340 8.9447 0.00000 341 8.9624 0.00000 342 9.0135 0.00000 343 9.0263 0.00000 344 9.0363 0.00000 345 9.0893 0.00000 346 9.1071 0.00000 347 9.1272 0.00000 348 9.1337 0.00000 349 9.2212 0.00000 350 9.2245 0.00000 351 9.2460 0.00000 352 9.2903 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0926 2.00000 2 -28.0926 2.00000 3 -27.6055 2.00000 4 -27.6054 2.00000 5 -27.5482 2.00000 6 -27.5480 2.00000 7 -27.5414 2.00000 8 -27.5413 2.00000 9 -23.5710 2.00000 10 -23.5641 2.00000 11 -23.4997 2.00000 12 -23.4927 2.00000 13 -23.0408 2.00000 14 -23.0334 2.00000 15 -22.9813 2.00000 16 -22.9791 2.00000 17 -19.9356 2.00000 18 -19.9102 2.00000 19 -19.8323 2.00000 20 -19.8286 2.00000 21 -19.8043 2.00000 22 -19.7940 2.00000 23 -19.7583 2.00000 24 -19.7391 2.00000 25 -19.6862 2.00000 26 -19.6678 2.00000 27 -19.6509 2.00000 28 -19.6500 2.00000 29 -19.6174 2.00000 30 -19.6158 2.00000 31 -19.5862 2.00000 32 -19.5673 2.00000 33 -19.5555 2.00000 34 -19.5498 2.00000 35 -19.5483 2.00000 36 -19.4901 2.00000 37 -19.3623 2.00000 38 -19.3515 2.00000 39 -19.3216 2.00000 40 -19.3011 2.00000 41 -19.3000 2.00000 42 -19.2961 2.00000 43 -19.2493 2.00000 44 -19.2441 2.00000 45 -19.2405 2.00000 46 -19.2337 2.00000 47 -19.1918 2.00000 48 -19.1803 2.00000 49 -19.1593 2.00000 50 -19.1553 2.00000 51 -18.8998 2.00000 52 -18.8580 2.00000 53 -18.8352 2.00000 54 -18.8191 2.00000 55 -18.8113 2.00000 56 -18.7932 2.00000 57 -18.7690 2.00000 58 -18.7679 2.00000 59 -18.7360 2.00000 60 -18.7248 2.00000 61 -18.6842 2.00000 62 -18.6687 2.00000 63 -13.4519 2.00000 64 -13.4492 2.00000 65 -13.1293 2.00000 66 -13.1254 2.00000 67 -12.8919 2.00000 68 -12.8894 2.00000 69 -12.7494 2.00000 70 -12.7449 2.00000 71 -11.6165 2.00000 72 -11.6157 2.00000 73 -11.5934 2.00000 74 -11.5900 2.00000 75 -11.5559 2.00000 76 -11.5555 2.00000 77 -11.1653 2.00000 78 -11.1583 2.00000 79 -11.1434 2.00000 80 -11.1359 2.00000 81 -11.1213 2.00000 82 -11.1203 2.00000 83 -11.1122 2.00000 84 -11.1054 2.00000 85 -11.0930 2.00000 86 -11.0863 2.00000 87 -11.0702 2.00000 88 -11.0666 2.00000 89 -11.0433 2.00000 90 -11.0431 2.00000 91 -11.0405 2.00000 92 -11.0380 2.00000 93 -11.0292 2.00000 94 -11.0275 2.00000 95 -9.5569 2.00000 96 -9.3715 2.00000 97 -9.3243 2.00000 98 -9.1460 2.00000 99 -8.9823 2.00000 100 -8.8098 2.00000 101 -8.8010 2.00000 102 -8.6369 2.00000 103 -8.0327 2.00000 104 -7.9732 2.00000 105 -7.8224 2.00000 106 -7.8018 2.00000 107 -7.7523 2.00000 108 -7.7088 2.00000 109 -7.6828 2.00000 110 -7.6798 2.00000 111 -7.6098 2.00000 112 -7.5656 2.00000 113 -7.5492 2.00000 114 -7.5046 2.00000 115 -7.4733 2.00000 116 -7.4552 2.00000 117 -7.4238 2.00000 118 -7.4108 2.00000 119 -7.3517 2.00000 120 -7.3237 2.00000 121 -7.2920 2.00000 122 -7.2113 2.00000 123 -7.1649 2.00000 124 -7.1308 2.00000 125 -7.0463 2.00000 126 -6.9429 2.00000 127 -6.9347 2.00000 128 -6.9303 2.00000 129 -6.8359 2.00000 130 -6.7628 2.00000 131 -6.6947 2.00000 132 -6.6661 2.00000 133 -6.6571 2.00000 134 -6.5933 2.00000 135 -6.5532 2.00000 136 -6.5075 2.00000 137 -6.4206 2.00000 138 -6.3014 2.00000 139 -6.2879 2.00000 140 -6.2571 2.00000 141 -6.2336 2.00000 142 -6.1822 2.00000 143 -6.1338 2.00000 144 -6.0687 2.00000 145 -5.9171 2.00000 146 -5.8582 2.00000 147 -5.7055 2.00000 148 -5.6846 2.00000 149 -5.4107 2.00000 150 -5.3192 2.00000 151 -5.2365 2.00000 152 -5.1710 2.00000 153 -5.0413 2.00000 154 -4.9886 2.00000 155 -4.8908 2.00000 156 -4.7811 2.00000 157 -4.7506 2.00000 158 -4.7272 2.00000 159 -4.7007 2.00000 160 -4.6958 2.00000 161 -4.6135 2.00000 162 -4.5804 2.00000 163 -4.5327 2.00000 164 -4.4515 2.00000 165 -4.3275 2.00000 166 -4.3110 2.00000 167 -4.2431 2.00000 168 -4.2046 2.00000 169 -3.8909 2.00000 170 -3.8599 2.00000 171 -3.8209 2.00000 172 -3.7507 2.00000 173 -3.6776 2.00000 174 -3.6664 2.00000 175 -3.5386 2.00000 176 -3.5244 2.00000 177 -3.4223 2.00000 178 -3.3987 2.00000 179 -3.3331 2.00000 180 -3.3062 2.00000 181 -3.2964 2.00000 182 -3.2841 2.00000 183 -3.2702 2.00000 184 -3.2273 2.00000 185 -3.2186 2.00000 186 -3.1763 2.00000 187 -3.1506 2.00000 188 -3.1367 2.00000 189 -3.1231 2.00000 190 -3.1183 2.00000 191 -3.0789 2.00000 192 -3.0641 2.00000 193 -3.0562 2.00000 194 -3.0112 2.00000 195 -2.8874 2.00000 196 -2.8773 2.00000 197 -2.8325 2.00000 198 -2.7827 2.00000 199 -2.7790 2.00000 200 -2.7692 2.00000 201 -2.7290 2.00000 202 -2.7223 2.00000 203 -2.5879 2.00000 204 -2.5767 2.00000 205 -2.5591 2.00000 206 -2.5506 2.00000 207 -2.4709 2.00000 208 -2.4697 2.00000 209 -2.3826 2.00000 210 -2.3021 2.00000 211 -2.3021 2.00000 212 -2.2707 2.00000 213 -2.2588 2.00000 214 -2.2547 2.00000 215 -2.2478 2.00000 216 -2.2113 2.00000 217 -2.1544 2.00000 218 -2.1178 2.00000 219 -2.0011 2.00000 220 -1.9540 2.00000 221 -1.8752 2.00000 222 -1.8376 2.00000 223 -1.8361 2.00000 224 -1.8225 2.00000 225 -1.7714 2.00000 226 -1.7530 2.00000 227 -1.7320 2.00000 228 -1.7213 2.00000 229 -1.6240 2.00000 230 -1.5961 2.00000 231 -1.5687 2.00000 232 -1.5667 2.00000 233 -1.5242 2.00000 234 -1.4819 2.00000 235 -1.4571 2.00000 236 -1.4300 2.00000 237 -1.4270 2.00000 238 -1.3833 2.00000 239 -1.3821 2.00000 240 -1.3356 2.00000 241 -1.3243 2.00000 242 -1.3204 2.00000 243 -1.3176 2.00000 244 -1.2884 2.00000 245 -1.2431 2.00000 246 -1.2367 2.00000 247 -1.2163 2.00000 248 -1.1648 2.00000 249 -1.1568 2.00000 250 -1.1249 2.00000 251 -1.0852 2.00000 252 -1.0649 2.00000 253 -1.0612 2.00000 254 -1.0500 2.00000 255 -1.0176 2.00000 256 -0.9890 2.00000 257 -0.9835 2.00000 258 -0.9709 2.00000 259 -0.9549 2.00000 260 -0.9414 2.00000 261 -0.9381 2.00000 262 -0.9146 2.00000 263 -0.8990 2.00000 264 -0.8828 2.00000 265 -0.8082 2.00000 266 -0.7855 2.00000 267 -0.7717 2.00000 268 -0.7224 2.00000 269 -0.7000 2.00000 270 -0.6786 2.00000 271 -0.6540 2.00000 272 -0.6393 2.00000 273 -0.6340 2.00000 274 -0.6157 2.00000 275 -0.5720 2.00000 276 -0.5497 2.00000 277 -0.5086 2.00000 278 -0.4354 2.00000 279 -0.3574 2.00000 280 -0.3188 2.00000 281 5.4842 0.00000 282 5.6757 0.00000 283 5.8943 0.00000 284 5.9008 0.00000 285 6.1224 0.00000 286 6.1934 0.00000 287 6.3983 0.00000 288 6.7776 0.00000 289 6.9360 0.00000 290 6.9606 0.00000 291 7.1613 0.00000 292 7.1961 0.00000 293 7.2019 0.00000 294 7.2110 0.00000 295 7.3223 0.00000 296 7.3520 0.00000 297 7.4088 0.00000 298 7.4506 0.00000 299 7.5879 0.00000 300 7.5952 0.00000 301 7.6464 0.00000 302 7.6690 0.00000 303 7.7177 0.00000 304 7.7492 0.00000 305 7.7857 0.00000 306 7.8226 0.00000 307 7.8855 0.00000 308 7.8933 0.00000 309 7.9090 0.00000 310 7.9430 0.00000 311 7.9811 0.00000 312 8.0270 0.00000 313 8.0329 0.00000 314 8.0871 0.00000 315 8.1148 0.00000 316 8.1304 0.00000 317 8.1331 0.00000 318 8.1781 0.00000 319 8.2063 0.00000 320 8.2737 0.00000 321 8.2835 0.00000 322 8.3072 0.00000 323 8.3096 0.00000 324 8.4023 0.00000 325 8.4087 0.00000 326 8.4296 0.00000 327 8.5025 0.00000 328 8.5301 0.00000 329 8.5668 0.00000 330 8.6647 0.00000 331 8.6713 0.00000 332 8.6760 0.00000 333 8.7163 0.00000 334 8.7437 0.00000 335 8.7455 0.00000 336 8.8193 0.00000 337 8.8275 0.00000 338 8.8545 0.00000 339 8.8782 0.00000 340 8.9429 0.00000 341 8.9453 0.00000 342 8.9852 0.00000 343 8.9913 0.00000 344 9.0404 0.00000 345 9.0649 0.00000 346 9.0993 0.00000 347 9.1343 0.00000 348 9.1856 0.00000 349 9.2323 0.00000 350 9.2350 0.00000 351 9.2580 0.00000 352 9.2609 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.128 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.128 -2.145 -0.000 -0.002 -0.002 -0.000 -0.002 -0.002 -0.000 -0.000 -16.754 0.000 -0.000 -16.507 0.000 -0.000 -0.001 -0.002 0.000 -16.755 0.001 0.000 -16.508 0.001 -0.002 -0.002 -0.000 0.001 -16.757 -0.000 0.001 -16.510 -0.000 -0.000 -16.507 0.000 -0.000 -16.257 0.000 -0.000 -0.001 -0.002 0.000 -16.508 0.001 0.000 -16.258 0.001 -0.001 -0.002 -0.000 0.001 -16.510 -0.000 0.001 -16.259 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.031 0.000 0.020 0.031 0.000 0.000 -0.000 -0.001 0.001 -0.006 0.218 0.000 0.096 0.039 0.000 -0.082 -0.022 0.000 0.000 0.003 0.000 -0.002 0.000 0.000 3.349 0.000 0.000 -1.322 0.000 0.000 0.033 0.015 0.000 0.000 0.000 -0.020 0.096 0.000 3.326 0.030 0.000 -1.316 -0.019 0.000 0.000 0.036 -0.015 -0.010 -0.031 0.039 0.000 0.030 3.174 0.000 -0.019 -1.177 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 -1.322 0.000 0.000 1.307 0.000 0.000 -0.025 -0.013 0.000 0.000 0.000 0.020 -0.082 0.000 -1.316 -0.019 0.000 1.315 0.008 0.000 0.000 -0.029 0.016 0.009 0.031 -0.022 0.000 -0.019 -1.177 0.000 0.008 1.191 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.033 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 -0.000 0.003 0.000 0.036 -0.024 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.015 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.010 0.000 0.000 0.009 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2987530 Edisp (eV): -12.59566 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.10770 1157.10770 1157.10770 Ewald -5229.80665 -8179.23162 -7483.85637 0.00000 0.00000 419.85567 Hartree 5988.87960 3901.84072 4285.66674 -0.00001 0.00000 286.81123 E(xc) -2509.85506 -2513.71986 -2512.06087 0.00014 0.00002 1.20234 Local -9043.94804 -4185.71902 -5127.70828 0.00178 0.00001 -680.98580 n-local -688.30204 -695.89703 -691.34544 -0.01469 0.00056 -1.06748 augment 157.47453 168.54338 158.42754 -0.00212 0.00026 -1.04632 Kinetic 10182.11105 10361.70769 10227.55609 0.06227 -0.00043 -25.13037 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87724 -14.46351 -13.73734 -0.00000 0.00000 0.38864 ------------------------------------------------------------------------------------- Total -0.21615 0.16847 0.04978 0.00000 0.00000 0.02791 in kB -0.23207 0.18088 0.05344 0.00000 0.00000 0.02997 external pressure = 0.00 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.28 direct lattice vectors reciprocal lattice vectors 19.668125186 0.000000000 -0.074547454 0.050860908 -0.062303896 0.004543483 9.834062593 8.025180315 -0.037273727 0.000000000 0.124607792 0.000000000 -0.844861455 0.000000000 9.457594140 0.000400900 0.000000000 0.105770949 length of vectors 19.668266463 12.693056980 9.495255541 0.080555885 0.124607792 0.105771709 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.208E-05 0.541E+02 0.131E+03 -.951E-11 -.547E+02 0.734E+00 0.000E+00 0.559E+00 -.783E-03 0.913E-07 -.174E-02 0.131E+03 -.208E-05 -.541E+02 -.131E+03 0.994E-11 0.547E+02 -.734E+00 0.000E+00 -.559E+00 0.783E-03 -.914E-07 0.174E-02 -.133E+03 0.977E-06 0.512E+02 0.132E+03 -.309E-12 -.517E+02 0.111E+01 0.000E+00 0.475E+00 0.166E-02 -.278E-06 -.797E-04 0.133E+03 -.977E-06 -.512E+02 -.132E+03 -.644E-12 0.517E+02 -.111E+01 0.000E+00 -.475E+00 -.166E-02 0.278E-06 0.797E-04 -.322E+02 -.769E+02 -.636E+02 0.317E+02 0.763E+02 0.643E+02 0.399E+00 0.605E+00 -.589E+00 -.323E-02 0.432E-03 -.650E-03 0.322E+02 -.769E+02 0.636E+02 -.317E+02 0.763E+02 -.643E+02 -.399E+00 0.605E+00 0.589E+00 0.323E-02 0.432E-03 0.650E-03 0.322E+02 0.769E+02 0.636E+02 -.317E+02 -.763E+02 -.643E+02 -.399E+00 -.605E+00 0.589E+00 0.323E-02 -.432E-03 0.650E-03 -.322E+02 0.769E+02 -.636E+02 0.317E+02 -.763E+02 0.643E+02 0.399E+00 -.605E+00 -.589E+00 -.323E-02 -.432E-03 -.650E-03 -.747E-12 0.588E-13 -.198E-11 0.155E-13 0.275E-12 0.139E-14 0.808E-27 0.000E+00 0.323E-26 -.407E-12 0.174E-13 -.102E-11 -.380E-13 0.157E-12 0.515E-13 0.158E-12 -.118E-12 0.209E-13 0.404E-27 0.000E+00 0.000E+00 0.175E-11 0.708E-12 -.117E-11 -.445E-13 -.643E-13 -.183E-13 -.199E-12 0.633E-14 -.148E-12 0.505E-28 0.000E+00 0.000E+00 0.902E-13 0.139E-11 0.160E-11 -.392E-12 -.322E-12 0.187E-11 -.609E-12 -.172E-13 -.296E-12 0.101E-27 0.000E+00 0.808E-27 -.214E-13 0.737E-12 0.673E-12 -.146E+01 0.511E+01 0.751E+01 0.141E+01 -.502E+01 -.827E+01 0.759E-01 -.706E-01 0.742E+00 -.637E-03 0.895E-03 0.202E-03 0.146E+01 0.511E+01 -.751E+01 -.141E+01 -.502E+01 0.827E+01 -.759E-01 -.706E-01 -.742E+00 0.637E-03 0.895E-03 -.202E-03 0.146E+01 -.511E+01 -.751E+01 -.141E+01 0.502E+01 0.827E+01 -.759E-01 0.706E-01 -.742E+00 0.637E-03 -.895E-03 -.202E-03 -.146E+01 -.511E+01 0.751E+01 0.141E+01 0.502E+01 -.827E+01 0.759E-01 0.706E-01 0.742E+00 -.637E-03 -.895E-03 0.202E-03 -.638E+02 -.713E+01 -.136E+01 0.630E+02 0.559E+01 0.267E+01 0.875E+00 0.155E+01 -.132E+01 -.230E-02 0.117E-02 0.244E-02 0.638E+02 -.713E+01 0.136E+01 -.630E+02 0.559E+01 -.267E+01 -.875E+00 0.155E+01 0.132E+01 0.230E-02 0.117E-02 -.244E-02 0.638E+02 0.713E+01 0.136E+01 -.630E+02 -.559E+01 -.267E+01 -.875E+00 -.155E+01 0.132E+01 0.230E-02 -.117E-02 -.244E-02 -.638E+02 0.713E+01 -.136E+01 0.630E+02 -.559E+01 0.267E+01 0.875E+00 -.155E+01 -.132E+01 -.230E-02 -.117E-02 0.244E-02 0.393E+02 0.612E+01 0.725E+01 -.414E+02 -.600E+01 -.658E+01 0.213E+01 -.116E+00 -.691E+00 -.738E-03 0.272E-02 0.164E-02 -.393E+02 0.612E+01 -.725E+01 0.414E+02 -.600E+01 0.658E+01 -.213E+01 -.116E+00 0.691E+00 0.738E-03 0.272E-02 -.164E-02 -.393E+02 -.612E+01 -.725E+01 0.414E+02 0.600E+01 0.658E+01 -.213E+01 0.116E+00 0.691E+00 0.738E-03 -.272E-02 -.164E-02 0.393E+02 -.612E+01 0.725E+01 -.414E+02 0.600E+01 -.658E+01 0.213E+01 0.116E+00 -.691E+00 -.738E-03 -.272E-02 0.164E-02 0.281E+02 -.376E-05 -.574E+02 -.286E+02 0.131E-11 0.576E+02 0.489E+00 0.000E+00 -.233E+00 -.178E-02 -.868E-06 0.638E-02 -.281E+02 0.376E-05 0.574E+02 0.286E+02 -.178E-11 -.576E+02 -.489E+00 0.000E+00 0.233E+00 0.178E-02 0.868E-06 -.638E-02 0.146E+02 -.135E-05 0.828E+02 -.147E+02 -.639E-11 -.834E+02 0.103E+00 0.108E-18 0.630E+00 0.662E-03 -.236E-06 0.837E-02 -.146E+02 0.135E-05 -.828E+02 0.147E+02 0.535E-11 0.834E+02 -.103E+00 -.108E-18 -.630E+00 -.662E-03 0.236E-06 -.837E-02 0.225E+02 -.831E+02 0.316E+02 -.228E+02 0.833E+02 -.320E+02 0.270E+00 -.161E+00 0.378E+00 -.105E-02 0.291E-02 -.779E-02 -.225E+02 -.831E+02 -.316E+02 0.228E+02 0.833E+02 0.320E+02 -.270E+00 -.161E+00 -.378E+00 0.105E-02 0.290E-02 0.779E-02 -.225E+02 0.831E+02 -.316E+02 0.228E+02 -.833E+02 0.320E+02 -.270E+00 0.161E+00 -.378E+00 0.105E-02 -.291E-02 0.779E-02 0.225E+02 0.831E+02 0.316E+02 -.228E+02 -.833E+02 -.320E+02 0.270E+00 0.161E+00 0.378E+00 -.105E-02 -.290E-02 -.779E-02 0.308E+02 -.205E+03 0.101E+03 -.410E+02 0.240E+03 -.121E+03 0.102E+02 -.348E+02 0.197E+02 -.182E-02 0.654E-02 -.285E-02 -.308E+02 -.205E+03 -.101E+03 0.410E+02 0.240E+03 0.121E+03 -.102E+02 -.348E+02 -.197E+02 0.181E-02 0.654E-02 0.285E-02 -.308E+02 0.205E+03 -.101E+03 0.410E+02 -.240E+03 0.121E+03 -.102E+02 0.348E+02 -.197E+02 0.182E-02 -.654E-02 0.285E-02 0.308E+02 0.205E+03 0.101E+03 -.410E+02 -.240E+03 -.121E+03 0.102E+02 0.348E+02 0.197E+02 -.181E-02 -.654E-02 -.285E-02 -.314E+01 0.217E+03 0.126E+03 -.644E+01 -.252E+03 -.149E+03 0.959E+01 0.346E+02 0.225E+02 -.669E-02 0.318E-02 0.839E-02 0.314E+01 0.217E+03 -.126E+03 0.644E+01 -.252E+03 0.149E+03 -.959E+01 0.346E+02 -.225E+02 0.669E-02 0.318E-02 -.839E-02 0.314E+01 -.217E+03 -.126E+03 0.644E+01 0.252E+03 0.149E+03 -.959E+01 -.346E+02 -.225E+02 0.669E-02 -.318E-02 -.839E-02 -.314E+01 -.217E+03 0.126E+03 -.644E+01 0.252E+03 -.149E+03 0.959E+01 -.346E+02 0.225E+02 -.669E-02 -.318E-02 0.839E-02 0.275E+02 -.756E+01 -.250E+03 -.419E+02 0.762E+01 0.292E+03 0.144E+02 -.581E-01 -.421E+02 -.187E-02 0.949E-03 0.805E-03 -.275E+02 -.756E+01 0.250E+03 0.419E+02 0.762E+01 -.292E+03 -.144E+02 -.581E-01 0.421E+02 0.187E-02 0.949E-03 -.806E-03 -.275E+02 0.756E+01 0.250E+03 0.419E+02 -.762E+01 -.292E+03 -.144E+02 0.581E-01 0.421E+02 0.187E-02 -.949E-03 -.805E-03 0.275E+02 0.756E+01 -.250E+03 -.419E+02 -.762E+01 0.292E+03 0.144E+02 0.581E-01 -.421E+02 -.187E-02 -.949E-03 0.806E-03 -.184E+02 -.205E+03 0.112E+03 0.104E+02 0.239E+03 -.131E+03 0.805E+01 -.340E+02 0.182E+02 -.167E-02 -.306E-02 0.673E-02 0.184E+02 -.205E+03 -.112E+03 -.104E+02 0.239E+03 0.131E+03 -.805E+01 -.340E+02 -.182E+02 0.167E-02 -.306E-02 -.673E-02 0.184E+02 0.205E+03 -.112E+03 -.104E+02 -.239E+03 0.131E+03 -.805E+01 0.340E+02 -.182E+02 0.167E-02 0.306E-02 -.673E-02 -.184E+02 0.205E+03 0.112E+03 0.104E+02 -.239E+03 -.131E+03 0.805E+01 0.340E+02 0.182E+02 -.167E-02 0.306E-02 0.673E-02 0.243E+02 0.199E+03 0.107E+03 -.352E+02 -.233E+03 -.126E+03 0.110E+02 0.343E+02 0.183E+02 -.337E-02 0.595E-02 -.197E-02 -.243E+02 0.199E+03 -.107E+03 0.352E+02 -.233E+03 0.126E+03 -.110E+02 0.343E+02 -.183E+02 0.337E-02 0.595E-02 0.197E-02 -.243E+02 -.199E+03 -.107E+03 0.352E+02 0.233E+03 0.126E+03 -.110E+02 -.343E+02 -.183E+02 0.337E-02 -.595E-02 0.197E-02 0.243E+02 -.199E+03 0.107E+03 -.352E+02 0.233E+03 -.126E+03 0.110E+02 -.343E+02 0.183E+02 -.337E-02 -.595E-02 -.197E-02 0.392E+02 0.468E+01 -.212E+03 -.509E+02 -.285E+01 0.250E+03 0.117E+02 -.184E+01 -.378E+02 0.788E-02 0.599E-02 -.274E-02 -.392E+02 0.468E+01 0.212E+03 0.509E+02 -.285E+01 -.250E+03 -.117E+02 -.184E+01 0.378E+02 -.788E-02 0.599E-02 0.274E-02 -.392E+02 -.468E+01 0.212E+03 0.509E+02 0.285E+01 -.250E+03 -.117E+02 0.184E+01 0.378E+02 -.788E-02 -.599E-02 0.274E-02 0.392E+02 -.468E+01 -.212E+03 -.509E+02 0.285E+01 0.250E+03 0.117E+02 0.184E+01 -.378E+02 0.788E-02 -.599E-02 -.274E-02 -.252E+03 -.483E+02 -.887E+01 0.293E+03 0.543E+02 0.120E+02 -.408E+02 -.599E+01 -.309E+01 -.484E-02 -.526E-02 0.773E-02 0.252E+03 -.483E+02 0.887E+01 -.293E+03 0.543E+02 -.120E+02 0.408E+02 -.599E+01 0.309E+01 0.484E-02 -.526E-02 -.773E-02 0.252E+03 0.483E+02 0.887E+01 -.293E+03 -.543E+02 -.120E+02 0.408E+02 0.599E+01 0.309E+01 0.484E-02 0.526E-02 -.773E-02 -.252E+03 0.483E+02 -.887E+01 0.293E+03 -.543E+02 0.120E+02 -.408E+02 0.599E+01 -.309E+01 -.484E-02 0.526E-02 0.773E-02 -.265E+03 0.181E+02 0.188E+01 0.312E+03 -.186E+02 -.112E+01 -.467E+02 0.508E+00 -.779E+00 0.318E-02 0.377E-02 -.629E-02 0.265E+03 0.181E+02 -.188E+01 -.312E+03 -.186E+02 0.112E+01 0.467E+02 0.508E+00 0.779E+00 -.318E-02 0.377E-02 0.629E-02 0.265E+03 -.181E+02 -.188E+01 -.312E+03 0.186E+02 0.112E+01 0.467E+02 -.508E+00 0.779E+00 -.318E-02 -.377E-02 0.629E-02 -.265E+03 -.181E+02 0.188E+01 0.312E+03 0.186E+02 -.112E+01 -.467E+02 -.508E+00 -.779E+00 0.318E-02 -.377E-02 -.629E-02 -.423E+00 0.393E-05 -.114E+03 -.106E+02 0.262E-12 0.793E+02 0.110E+02 0.000E+00 0.347E+02 0.258E-01 -.174E-05 -.134E-01 0.423E+00 -.393E-05 0.114E+03 0.106E+02 -.105E-11 -.793E+02 -.110E+02 0.000E+00 -.347E+02 -.258E-01 0.174E-05 0.134E-01 0.336E+01 0.424E-05 -.117E+03 -.887E+01 0.152E-12 0.847E+02 0.548E+01 0.000E+00 0.327E+02 -.544E-03 0.207E-06 -.521E-02 -.336E+01 -.424E-05 0.117E+03 0.887E+01 0.308E-11 -.847E+02 -.548E+01 0.000E+00 -.327E+02 0.544E-03 -.207E-06 0.521E-02 0.196E+02 0.561E+02 0.150E+00 -.221E+02 -.239E+02 -.111E+02 0.248E+01 -.321E+02 0.110E+02 0.997E-02 -.148E-02 -.658E-02 -.196E+02 0.561E+02 -.150E+00 0.221E+02 -.239E+02 0.111E+02 -.248E+01 -.321E+02 -.110E+02 -.997E-02 -.147E-02 0.658E-02 -.196E+02 -.561E+02 -.150E+00 0.221E+02 0.239E+02 0.111E+02 -.248E+01 0.321E+02 -.110E+02 -.997E-02 0.148E-02 0.658E-02 0.196E+02 -.561E+02 0.150E+00 -.221E+02 0.239E+02 -.111E+02 0.248E+01 0.321E+02 0.110E+02 0.997E-02 0.147E-02 -.658E-02 0.172E+02 -.108E+03 0.155E+03 -.522E+02 0.100E+03 -.173E+03 0.350E+02 0.741E+01 0.183E+02 0.429E-02 0.146E-01 0.787E-02 -.172E+02 -.108E+03 -.155E+03 0.522E+02 0.100E+03 0.173E+03 -.350E+02 0.741E+01 -.183E+02 -.429E-02 0.146E-01 -.787E-02 -.172E+02 0.108E+03 -.155E+03 0.522E+02 -.100E+03 0.173E+03 -.350E+02 -.741E+01 -.183E+02 -.429E-02 -.146E-01 -.787E-02 0.172E+02 0.108E+03 0.155E+03 -.522E+02 -.100E+03 -.173E+03 0.350E+02 -.741E+01 0.183E+02 0.429E-02 -.146E-01 0.787E-02 0.216E+02 0.145E+03 0.214E+02 -.544E+02 -.136E+03 -.736E+01 0.329E+02 -.862E+01 -.141E+02 -.399E-02 -.417E-02 0.719E-02 -.216E+02 0.145E+03 -.214E+02 0.544E+02 -.136E+03 0.736E+01 -.329E+02 -.862E+01 0.141E+02 0.399E-02 -.417E-02 -.718E-02 -.216E+02 -.145E+03 -.214E+02 0.544E+02 0.136E+03 0.736E+01 -.329E+02 0.862E+01 0.141E+02 0.399E-02 0.417E-02 -.719E-02 0.216E+02 -.145E+03 0.214E+02 -.544E+02 0.136E+03 -.736E+01 0.329E+02 0.862E+01 -.141E+02 -.399E-02 0.417E-02 0.718E-02 -.195E+02 0.381E+02 -.277E+02 0.401E+02 -.160E+02 0.399E+02 -.205E+02 -.221E+02 -.122E+02 0.647E-02 0.984E-03 -.979E-03 0.195E+02 0.381E+02 0.277E+02 -.401E+02 -.160E+02 -.399E+02 0.205E+02 -.221E+02 0.122E+02 -.647E-02 0.985E-03 0.979E-03 0.195E+02 -.381E+02 0.277E+02 -.401E+02 0.160E+02 -.399E+02 0.205E+02 0.221E+02 0.122E+02 -.647E-02 -.984E-03 0.979E-03 -.195E+02 -.381E+02 -.277E+02 0.401E+02 0.160E+02 0.399E+02 -.205E+02 0.221E+02 -.122E+02 0.647E-02 -.985E-03 -.979E-03 0.296E+02 0.173E-04 -.508E+02 -.580E+02 -.109E-11 0.280E+02 0.284E+02 -.136E-19 0.228E+02 0.382E-02 0.474E-07 -.191E-01 -.296E+02 -.173E-04 0.508E+02 0.580E+02 0.969E-12 -.280E+02 -.284E+02 0.136E-19 -.228E+02 -.382E-02 -.474E-07 0.191E-01 -.697E+02 -.257E-06 -.432E+02 0.775E+02 0.273E-13 0.454E+02 -.778E+01 0.000E+00 -.215E+01 0.474E-03 -.464E-06 -.122E-02 0.697E+02 0.257E-06 0.432E+02 -.775E+02 -.181E-12 -.454E+02 0.778E+01 0.000E+00 0.215E+01 -.474E-03 0.464E-06 0.122E-02 0.395E+02 -.274E-06 -.853E+02 -.442E+02 0.625E-13 0.922E+02 0.482E+01 0.000E+00 -.694E+01 0.798E-03 -.176E-06 0.540E-03 -.395E+02 0.274E-06 0.853E+02 0.442E+02 -.172E-12 -.922E+02 -.482E+01 0.000E+00 0.694E+01 -.798E-03 0.176E-06 -.540E-03 -.545E+02 0.393E-05 -.383E+02 0.614E+02 -.803E-13 0.409E+02 -.691E+01 0.424E-21 -.255E+01 -.856E-04 0.103E-06 -.765E-03 0.545E+02 -.393E-05 0.383E+02 -.614E+02 0.294E-12 -.409E+02 0.691E+01 -.424E-21 0.255E+01 0.856E-04 -.103E-06 0.765E-03 0.467E+02 -.147E-06 -.917E+02 -.517E+02 0.118E-12 0.985E+02 0.501E+01 0.212E-21 -.678E+01 -.308E-03 -.822E-07 -.216E-04 -.467E+02 0.147E-06 0.917E+02 0.517E+02 0.705E-12 -.985E+02 -.501E+01 -.212E-21 0.678E+01 0.308E-03 0.822E-07 0.216E-04 -.358E+02 0.282E+02 -.483E+02 0.402E+02 -.302E+02 0.534E+02 -.436E+01 0.196E+01 -.509E+01 0.227E-03 -.381E-04 -.236E-03 0.358E+02 0.282E+02 0.483E+02 -.402E+02 -.302E+02 -.534E+02 0.436E+01 0.196E+01 0.509E+01 -.227E-03 -.380E-04 0.236E-03 0.358E+02 -.282E+02 0.483E+02 -.402E+02 0.302E+02 -.534E+02 0.436E+01 -.196E+01 0.509E+01 -.227E-03 0.381E-04 0.236E-03 -.358E+02 -.282E+02 -.483E+02 0.402E+02 0.302E+02 0.534E+02 -.436E+01 -.196E+01 -.509E+01 0.227E-03 0.380E-04 -.236E-03 0.433E+02 0.662E+02 0.176E+02 -.480E+02 -.723E+02 -.192E+02 0.467E+01 0.608E+01 0.162E+01 0.484E-03 -.330E-03 -.147E-03 -.433E+02 0.662E+02 -.176E+02 0.480E+02 -.723E+02 0.192E+02 -.467E+01 0.608E+01 -.162E+01 -.483E-03 -.331E-03 0.147E-03 -.433E+02 -.662E+02 -.176E+02 0.480E+02 0.723E+02 0.192E+02 -.467E+01 -.608E+01 -.162E+01 -.484E-03 0.330E-03 0.147E-03 0.433E+02 -.662E+02 0.176E+02 -.480E+02 0.723E+02 -.192E+02 0.467E+01 -.608E+01 0.162E+01 0.483E-03 0.331E-03 -.147E-03 -.628E+02 -.191E+02 0.461E+02 0.698E+02 0.189E+02 -.496E+02 -.698E+01 0.319E+00 0.354E+01 0.323E-03 0.121E-02 0.269E-03 0.628E+02 -.191E+02 -.461E+02 -.698E+02 0.189E+02 0.496E+02 0.698E+01 0.319E+00 -.354E+01 -.323E-03 0.121E-02 -.269E-03 0.628E+02 0.191E+02 -.461E+02 -.698E+02 -.189E+02 0.496E+02 0.698E+01 -.319E+00 -.354E+01 -.323E-03 -.121E-02 -.269E-03 -.628E+02 0.191E+02 0.461E+02 0.698E+02 -.189E+02 -.496E+02 -.698E+01 -.319E+00 0.354E+01 0.323E-03 -.121E-02 0.269E-03 -.188E+02 -.468E+02 -.231E+02 0.200E+02 0.504E+02 0.299E+02 -.122E+01 -.367E+01 -.686E+01 -.311E-03 0.618E-03 -.190E-03 0.188E+02 -.468E+02 0.231E+02 -.200E+02 0.504E+02 -.299E+02 0.122E+01 -.367E+01 0.686E+01 0.311E-03 0.618E-03 0.190E-03 0.188E+02 0.468E+02 0.231E+02 -.200E+02 -.504E+02 -.299E+02 0.122E+01 0.367E+01 0.686E+01 0.311E-03 -.618E-03 0.190E-03 -.188E+02 0.468E+02 -.231E+02 0.200E+02 -.504E+02 0.299E+02 -.122E+01 0.367E+01 -.686E+01 -.311E-03 -.618E-03 -.190E-03 -.331E+02 0.152E+02 0.587E+02 0.362E+02 -.126E+02 -.657E+02 -.310E+01 -.268E+01 0.697E+01 -.629E-04 0.466E-03 0.610E-05 0.331E+02 0.152E+02 -.587E+02 -.362E+02 -.126E+02 0.657E+02 0.310E+01 -.268E+01 -.697E+01 0.629E-04 0.466E-03 -.593E-05 0.331E+02 -.152E+02 -.587E+02 -.362E+02 0.126E+02 0.657E+02 0.310E+01 0.268E+01 -.697E+01 0.629E-04 -.466E-03 -.610E-05 -.331E+02 -.152E+02 0.587E+02 0.362E+02 0.126E+02 -.657E+02 -.310E+01 0.268E+01 0.697E+01 -.629E-04 -.466E-03 0.593E-05 -.423E+02 0.681E+02 -.120E+02 0.469E+02 -.741E+02 0.148E+02 -.460E+01 0.599E+01 -.279E+01 -.244E-03 0.218E-03 0.361E-03 0.423E+02 0.681E+02 0.120E+02 -.469E+02 -.741E+02 -.148E+02 0.460E+01 0.599E+01 0.279E+01 0.244E-03 0.218E-03 -.361E-03 0.423E+02 -.681E+02 0.120E+02 -.469E+02 0.741E+02 -.148E+02 0.460E+01 -.599E+01 0.279E+01 0.244E-03 -.218E-03 -.361E-03 -.423E+02 -.681E+02 -.120E+02 0.469E+02 0.741E+02 0.148E+02 -.460E+01 -.599E+01 -.279E+01 -.244E-03 -.218E-03 0.361E-03 -.166E+01 0.806E+02 -.497E+01 0.224E+01 -.882E+02 0.463E+01 -.622E+00 0.762E+01 0.316E+00 0.412E-03 0.302E-03 0.618E-04 0.166E+01 0.806E+02 0.497E+01 -.224E+01 -.882E+02 -.463E+01 0.622E+00 0.762E+01 -.316E+00 -.412E-03 0.302E-03 -.617E-04 0.166E+01 -.806E+02 0.497E+01 -.224E+01 0.882E+02 -.463E+01 0.622E+00 -.762E+01 -.316E+00 -.412E-03 -.302E-03 -.618E-04 -.166E+01 -.806E+02 -.497E+01 0.224E+01 0.882E+02 0.463E+01 -.622E+00 -.762E+01 0.316E+00 0.412E-03 -.302E-03 0.617E-04 0.429E+02 -.969E+01 0.219E+02 -.494E+02 0.113E+02 -.259E+02 0.647E+01 -.168E+01 0.394E+01 0.478E-03 0.258E-03 -.164E-03 -.429E+02 -.969E+01 -.219E+02 0.494E+02 0.113E+02 0.259E+02 -.647E+01 -.168E+01 -.394E+01 -.478E-03 0.259E-03 0.164E-03 -.429E+02 0.969E+01 -.219E+02 0.494E+02 -.113E+02 0.259E+02 -.647E+01 0.168E+01 -.394E+01 -.478E-03 -.258E-03 0.164E-03 0.429E+02 0.969E+01 0.219E+02 -.494E+02 -.113E+02 -.259E+02 0.647E+01 0.168E+01 0.394E+01 0.478E-03 -.259E-03 -.164E-03 -.595E+02 0.533E-05 0.175E+02 0.665E+02 -.231E-12 -.201E+02 -.698E+01 0.000E+00 0.259E+01 -.123E-02 0.177E-06 -.816E-03 0.595E+02 -.533E-05 -.175E+02 -.665E+02 0.224E-12 0.201E+02 0.698E+01 0.000E+00 -.259E+01 0.123E-02 -.177E-06 0.816E-03 0.133E+02 0.119E-05 -.798E+02 -.137E+02 -.298E-12 0.879E+02 0.431E+00 0.212E-21 -.809E+01 0.509E-04 0.142E-07 0.369E-03 -.133E+02 -.119E-05 0.798E+02 0.137E+02 0.261E-12 -.879E+02 -.431E+00 -.212E-21 0.809E+01 -.509E-04 -.142E-07 -.369E-03 ----------------------------------------------------------------------------------------------- -.116E-09 -.106E-09 0.238E-09 0.304E-12 0.380E-12 -.625E-12 0.977E-14 -.533E-14 -.178E-13 0.201E-10 0.374E-10 -.970E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34625 0.00000 3.86317 0.004434 0.000000 0.011266 5.47701 0.00000 5.51988 -0.004434 0.000000 -0.011266 2.97525 0.00000 8.95427 0.003432 0.000000 0.003082 15.84801 0.00000 0.42878 -0.003432 0.000000 -0.003082 22.79681 4.93274 7.87173 -0.001546 0.005768 0.001309 15.69458 4.93274 1.43677 0.001546 0.005768 -0.001309 5.86051 3.09244 1.47404 0.001546 -0.005768 -0.001309 12.96275 3.09244 7.90900 -0.001546 -0.005768 0.001309 9.41163 0.00000 4.69152 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.49460 4.01259 4.71016 0.000000 0.000000 -0.000000 14.32866 4.01259 4.67289 0.000000 0.000000 -0.000000 19.45531 3.99453 2.21614 0.016774 0.000409 0.005396 19.03608 3.99453 7.09236 -0.016774 0.000409 -0.005396 9.20202 4.03065 7.12963 -0.016774 -0.000409 -0.005396 9.62125 4.03065 2.25342 0.016774 -0.000409 0.005396 21.12000 5.31836 4.81462 0.004279 0.002456 0.002154 17.37139 5.31836 4.49387 -0.004279 0.002456 -0.002154 7.53733 2.70682 4.53115 -0.004279 -0.002456 -0.002154 11.28594 2.70682 4.85190 0.004279 -0.002456 0.002154 16.89101 2.73250 9.23052 -0.003027 -0.001254 -0.012278 21.60038 2.73250 0.07798 0.003027 -0.001254 0.012278 11.76632 5.29268 0.11525 0.003027 0.001254 0.012278 7.05695 5.29268 9.26779 -0.003027 0.001254 -0.012278 3.74967 0.00000 2.72631 0.002794 0.000000 -0.006304 15.07359 0.00000 6.65674 -0.002794 0.000000 0.006304 2.13999 0.00000 5.96351 -0.003060 0.000000 -0.010543 16.68327 0.00000 3.41954 0.003060 0.000000 0.010543 23.15776 6.25337 1.15954 -0.004697 -0.004961 0.005584 15.33362 6.25337 8.14896 0.004697 -0.004961 -0.005584 5.49956 1.77181 8.18624 0.004697 0.004961 -0.005584 13.32370 1.77181 1.19681 -0.004697 0.004961 0.005584 20.27854 3.84369 8.66710 -0.000742 -0.003900 -0.008017 18.21285 3.84369 0.64140 0.000742 -0.003900 0.008017 8.37878 4.18149 0.67867 0.000742 0.003900 0.008017 10.44448 4.18149 8.70437 -0.000742 0.003900 -0.008017 20.67615 4.18307 3.96395 -0.017580 -0.021237 -0.027969 17.81524 4.18307 5.34455 0.017580 -0.021237 0.027969 7.98118 3.84211 5.38183 0.017580 0.021237 0.027969 10.84209 3.84211 4.00122 -0.017580 0.021237 -0.027969 20.55566 5.18074 6.16824 0.000121 0.015369 0.015625 17.93573 5.18074 3.14026 -0.000121 0.015369 -0.015625 8.10167 2.84445 3.17754 -0.000121 -0.015369 -0.015625 10.72160 2.84445 6.20551 0.000121 -0.015369 0.015625 20.68615 6.61123 4.18482 0.004335 -0.017241 0.003660 17.80524 6.61123 5.12368 -0.004335 -0.017241 -0.003660 7.97118 1.41395 5.16096 -0.004335 0.017241 -0.003660 10.85209 1.41395 4.22209 0.004335 0.017241 0.003660 20.25291 1.43290 9.00310 0.004568 0.007973 -0.002623 18.23848 1.43290 0.30540 -0.004568 0.007973 0.002623 8.40442 6.59228 0.34267 -0.004568 -0.007973 0.002623 10.41885 6.59228 9.04038 0.004568 -0.007973 -0.002623 21.07516 2.96044 1.46514 0.008209 -0.003530 0.000315 17.41623 2.96044 7.84336 -0.008209 -0.003530 -0.000315 7.58217 5.06474 7.88064 -0.008209 0.003530 -0.000315 11.24109 5.06474 1.50241 0.008209 0.003530 0.000315 22.60622 5.36760 4.89393 0.017510 0.013473 0.003753 15.88517 5.36760 4.41457 -0.017510 0.013473 -0.003753 6.05111 2.65758 4.45184 -0.017510 -0.013473 -0.003753 12.77216 2.65758 4.93121 0.017510 -0.013473 0.003753 3.40515 2.70984 0.17089 -0.013285 -0.017984 -0.002439 15.41811 2.70984 9.21215 0.013285 -0.017984 0.002439 25.25218 5.31534 9.17488 0.013285 0.017984 0.002439 13.23921 5.31534 0.13362 -0.013285 0.017984 -0.002439 0.56143 0.00000 2.01044 0.006381 0.000000 0.022108 18.26184 0.00000 7.37260 -0.006381 0.000000 -0.022108 9.97080 0.00000 6.64910 -0.026265 0.000000 -0.022765 8.85246 0.00000 2.73395 0.026265 0.000000 0.022765 3.63219 2.74653 6.11640 0.010519 0.043531 -0.006529 15.19107 2.74653 3.26665 -0.010519 0.043531 0.006529 25.02513 5.27865 3.22937 -0.010519 -0.043531 0.006529 13.46626 5.27865 6.07913 0.010519 -0.043531 -0.006529 20.17630 5.81870 1.56367 0.013617 0.027831 -0.006472 18.31509 5.81870 7.74483 -0.013617 0.027831 0.006472 8.48102 2.20648 7.78210 -0.013617 -0.027831 0.006472 10.34224 2.20648 1.60095 0.013617 -0.027831 -0.006472 19.81937 2.40062 6.02803 -0.018535 -0.004504 0.009373 18.67201 2.40062 3.28047 0.018535 -0.004504 -0.009373 8.83795 5.62456 3.31775 0.018535 0.004504 -0.009373 9.98531 5.62456 6.06530 -0.018535 0.004504 0.009373 3.57402 3.00521 3.20467 0.000931 -0.017541 0.002913 15.24924 3.00521 6.17837 -0.000931 -0.017541 -0.002913 25.08330 5.01997 6.14110 -0.000931 0.017541 -0.002913 13.40809 5.01997 3.16740 0.000931 0.017541 0.002913 12.30504 0.00000 7.82878 -0.003771 0.000000 0.019576 6.51822 0.00000 1.55426 0.003771 0.000000 -0.019576 1.50260 0.00000 2.29144 -0.027376 0.000000 0.004010 17.32066 0.00000 7.09161 0.027376 0.000000 -0.004010 0.02061 0.00000 2.81707 0.019009 0.000000 -0.017628 18.80266 0.00000 6.56598 -0.019009 0.000000 0.017628 10.90213 0.00000 7.01056 -0.019705 0.000000 0.013727 7.92113 0.00000 2.37248 0.019705 0.000000 -0.013727 9.39794 0.00000 7.43434 0.023565 0.000000 -0.000061 9.42532 0.00000 1.94870 -0.023565 0.000000 0.000061 4.25480 2.44016 6.84738 -0.004627 -0.002951 0.006018 14.56847 2.44016 2.53567 0.004627 -0.002951 -0.006018 24.40253 5.58502 2.49839 0.004627 0.002951 -0.006018 14.08886 5.58502 6.81010 -0.004627 0.002951 0.006018 3.05632 1.96931 5.92180 -0.007368 -0.020432 -0.002020 15.76694 1.96931 3.46125 0.007368 -0.020432 0.002020 25.60100 6.05587 3.42397 0.007368 0.020432 0.002020 12.89039 6.05587 5.88453 -0.007368 0.020432 -0.002020 21.06851 5.78227 1.13873 -0.006604 -0.005876 -0.009874 17.42288 5.78227 8.16977 0.006604 -0.005876 0.009874 7.58882 2.24291 8.20704 0.006604 0.005876 0.009874 11.23444 2.24291 1.17600 -0.006604 0.005876 -0.009874 20.35208 6.27625 2.42135 -0.004985 -0.013463 -0.008587 18.13931 6.27625 6.88715 0.004985 -0.013463 0.008587 8.30525 1.74893 6.92442 0.004985 0.013463 0.008587 10.51801 1.74893 2.45862 -0.004985 0.013463 -0.008587 20.21595 2.71586 5.18484 0.005078 0.000241 -0.015861 18.27544 2.71586 4.12366 -0.005078 0.000241 0.015861 8.44138 5.30932 4.16094 -0.005078 -0.000241 0.015861 10.38188 5.30932 5.22211 0.005078 -0.000241 -0.015861 20.39622 1.67526 6.35374 0.007319 0.002732 0.013459 18.09517 1.67526 2.95476 -0.007319 0.002732 -0.013459 8.26111 6.34992 2.99204 -0.007319 -0.002732 -0.013459 10.56216 6.34992 6.39101 0.007319 -0.002732 0.013459 3.64653 2.01818 3.15791 -0.012290 0.022076 -0.013470 15.17673 2.01818 6.22514 0.012290 0.022076 0.013470 25.01079 6.00700 6.18786 0.012290 -0.022076 0.013470 13.48060 6.00700 3.12063 -0.012290 -0.022076 -0.013470 22.41315 3.20689 2.62371 0.014349 -0.013851 0.009064 16.07824 3.20689 6.68479 -0.014349 -0.013851 -0.009064 6.24418 4.81829 6.72206 -0.014349 0.013851 -0.009064 12.57909 4.81829 2.66099 0.014349 0.013851 0.009064 13.24765 0.00000 7.51357 -0.001087 0.000000 0.000896 5.57561 0.00000 1.86948 0.001087 0.000000 -0.000896 12.28392 0.00000 8.81043 0.004705 0.000000 -0.005885 6.53934 0.00000 0.57262 -0.004705 0.000000 0.005885 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3143251352 eV energy without entropy= -689.3143251352 energy(sigma->0) = -689.31432514 d Force = 0.2992578E-04[-0.594E-06, 0.604E-04] d Energy = 0.3215875E-04-0.223E-05 d Force = 0.8142511E+00[ 0.814E+00, 0.814E+00] d Ewald = 0.1143822E+01-0.330E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1433490E-03 (-0.4349864E-02) number of electron 560.0000003 magnetization augmentation part 35.1310123 magnetization free energy = -0.676718527823E+03 energy without entropy= -0.676718527823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.8084810E-04 (-0.1040673E-03) number of electron 560.0000003 magnetization augmentation part 35.1321284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0225 1.0225 free energy = -0.676718608671E+03 energy without entropy= -0.676718608671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7887298E-05 (-0.3270321E-05) number of electron 560.0000003 magnetization augmentation part 35.1321284 magnetization free energy = -0.676718600783E+03 energy without entropy= -0.676718600783E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3700 2 -35.3700 3 -34.8592 4 -34.8592 5 -34.8090 6 -34.8090 7 -34.8090 8 -34.8090 9 -38.9901 10 -38.7669 11 -38.8948 12 -38.8948 13 -38.8513 14 -38.8513 15 -38.8513 16 -38.8513 17 -95.1106 18 -95.1106 19 -95.1106 20 -95.1106 21 -94.6050 22 -94.6051 23 -94.6050 24 -94.6051 25 -93.7738 26 -93.7738 27 -93.5301 28 -93.5301 29 -93.1150 30 -93.1150 31 -93.1150 32 -93.1150 33 -74.2134 34 -74.2134 35 -74.2134 36 -74.2134 37 -74.6682 38 -74.6682 39 -74.6682 40 -74.6682 41 -74.5568 42 -74.5568 43 -74.5568 44 -74.5568 45 -74.8034 46 -74.8034 47 -74.8034 48 -74.8034 49 -74.2301 50 -74.2301 51 -74.2301 52 -74.2301 53 -74.3009 54 -74.3009 55 -74.3009 56 -74.3009 57 -74.6887 58 -74.6887 59 -74.6887 60 -74.6887 61 -73.9552 62 -73.9552 63 -73.9552 64 -73.9552 65 -75.0055 66 -75.0055 67 -74.7740 68 -74.7740 69 -75.0715 70 -75.0715 71 -75.0715 72 -75.0715 73 -74.6795 74 -74.6795 75 -74.6795 76 -74.6795 77 -75.1067 78 -75.1066 79 -75.1067 80 -75.1066 81 -74.9273 82 -74.9273 83 -74.9273 84 -74.9273 85 -75.0294 86 -75.0294 87 -38.5387 88 -38.5387 89 -38.9714 90 -38.9714 91 -37.9291 92 -37.9291 93 -38.8375 94 -38.8375 95 -38.1390 96 -38.1389 97 -38.1390 98 -38.1389 99 -38.6637 100 -38.6638 101 -38.6637 102 -38.6638 103 -38.0645 104 -38.0645 105 -38.0645 106 -38.0645 107 -38.3227 108 -38.3227 109 -38.3227 110 -38.3227 111 -38.6636 112 -38.6636 113 -38.6636 114 -38.6636 115 -38.6655 116 -38.6655 117 -38.6655 118 -38.6655 119 -38.4226 120 -38.4226 121 -38.4226 122 -38.4226 123 -38.1644 124 -38.1644 125 -38.1644 126 -38.1644 127 -38.4992 128 -38.4992 129 -38.6931 130 -38.6931 E-fermi : -0.0504 XC(G=0): -8.6460 alpha+bet : -7.8950 Fermi energy: -0.0503562228 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0921 2.00000 2 -28.0921 2.00000 3 -27.6053 2.00000 4 -27.6051 2.00000 5 -27.5483 2.00000 6 -27.5482 2.00000 7 -27.5415 2.00000 8 -27.5415 2.00000 9 -23.5710 2.00000 10 -23.5609 2.00000 11 -23.4963 2.00000 12 -23.4927 2.00000 13 -23.0401 2.00000 14 -23.0350 2.00000 15 -22.9830 2.00000 16 -22.9785 2.00000 17 -19.9276 2.00000 18 -19.9060 2.00000 19 -19.8392 2.00000 20 -19.8265 2.00000 21 -19.7943 2.00000 22 -19.7940 2.00000 23 -19.7700 2.00000 24 -19.7240 2.00000 25 -19.6842 2.00000 26 -19.6795 2.00000 27 -19.6765 2.00000 28 -19.6297 2.00000 29 -19.6227 2.00000 30 -19.6132 2.00000 31 -19.5757 2.00000 32 -19.5745 2.00000 33 -19.5586 2.00000 34 -19.5501 2.00000 35 -19.5380 2.00000 36 -19.5068 2.00000 37 -19.3683 2.00000 38 -19.3489 2.00000 39 -19.3136 2.00000 40 -19.3102 2.00000 41 -19.2977 2.00000 42 -19.2947 2.00000 43 -19.2514 2.00000 44 -19.2420 2.00000 45 -19.2366 2.00000 46 -19.2357 2.00000 47 -19.2022 2.00000 48 -19.1865 2.00000 49 -19.1565 2.00000 50 -19.1416 2.00000 51 -18.8988 2.00000 52 -18.8552 2.00000 53 -18.8340 2.00000 54 -18.8158 2.00000 55 -18.8086 2.00000 56 -18.7932 2.00000 57 -18.7677 2.00000 58 -18.7674 2.00000 59 -18.7387 2.00000 60 -18.7264 2.00000 61 -18.6856 2.00000 62 -18.6708 2.00000 63 -13.4437 2.00000 64 -13.4426 2.00000 65 -13.1387 2.00000 66 -13.1360 2.00000 67 -12.8905 2.00000 68 -12.8872 2.00000 69 -12.7486 2.00000 70 -12.7461 2.00000 71 -11.6149 2.00000 72 -11.6145 2.00000 73 -11.5922 2.00000 74 -11.5898 2.00000 75 -11.5542 2.00000 76 -11.5540 2.00000 77 -11.1644 2.00000 78 -11.1569 2.00000 79 -11.1425 2.00000 80 -11.1361 2.00000 81 -11.1221 2.00000 82 -11.1195 2.00000 83 -11.1123 2.00000 84 -11.1028 2.00000 85 -11.0919 2.00000 86 -11.0867 2.00000 87 -11.0700 2.00000 88 -11.0667 2.00000 89 -11.0440 2.00000 90 -11.0409 2.00000 91 -11.0406 2.00000 92 -11.0384 2.00000 93 -11.0293 2.00000 94 -11.0276 2.00000 95 -9.5873 2.00000 96 -9.4016 2.00000 97 -9.3506 2.00000 98 -9.1755 2.00000 99 -8.9736 2.00000 100 -8.7386 2.00000 101 -8.7329 2.00000 102 -8.6119 2.00000 103 -8.0748 2.00000 104 -7.9915 2.00000 105 -7.7843 2.00000 106 -7.7587 2.00000 107 -7.7452 2.00000 108 -7.7423 2.00000 109 -7.6842 2.00000 110 -7.6724 2.00000 111 -7.5693 2.00000 112 -7.5661 2.00000 113 -7.5167 2.00000 114 -7.5058 2.00000 115 -7.4787 2.00000 116 -7.4738 2.00000 117 -7.4360 2.00000 118 -7.4255 2.00000 119 -7.3909 2.00000 120 -7.2813 2.00000 121 -7.2747 2.00000 122 -7.2380 2.00000 123 -7.1659 2.00000 124 -7.1286 2.00000 125 -7.0662 2.00000 126 -7.0139 2.00000 127 -6.9904 2.00000 128 -6.8339 2.00000 129 -6.8338 2.00000 130 -6.7359 2.00000 131 -6.6899 2.00000 132 -6.6723 2.00000 133 -6.6625 2.00000 134 -6.6111 2.00000 135 -6.5715 2.00000 136 -6.5582 2.00000 137 -6.4130 2.00000 138 -6.3507 2.00000 139 -6.2640 2.00000 140 -6.2557 2.00000 141 -6.2345 2.00000 142 -6.1111 2.00000 143 -6.1085 2.00000 144 -6.1042 2.00000 145 -5.8925 2.00000 146 -5.8824 2.00000 147 -5.7074 2.00000 148 -5.6699 2.00000 149 -5.4276 2.00000 150 -5.3818 2.00000 151 -5.2152 2.00000 152 -5.1789 2.00000 153 -5.0114 2.00000 154 -4.9403 2.00000 155 -4.9332 2.00000 156 -4.8050 2.00000 157 -4.8035 2.00000 158 -4.7590 2.00000 159 -4.6509 2.00000 160 -4.6424 2.00000 161 -4.6192 2.00000 162 -4.5544 2.00000 163 -4.5058 2.00000 164 -4.4769 2.00000 165 -4.3558 2.00000 166 -4.3397 2.00000 167 -4.1537 2.00000 168 -4.1347 2.00000 169 -3.8943 2.00000 170 -3.8028 2.00000 171 -3.7894 2.00000 172 -3.7807 2.00000 173 -3.6945 2.00000 174 -3.6703 2.00000 175 -3.6019 2.00000 176 -3.5428 2.00000 177 -3.4917 2.00000 178 -3.4578 2.00000 179 -3.4559 2.00000 180 -3.3897 2.00000 181 -3.3318 2.00000 182 -3.2815 2.00000 183 -3.2668 2.00000 184 -3.2385 2.00000 185 -3.2282 2.00000 186 -3.2175 2.00000 187 -3.1803 2.00000 188 -3.1666 2.00000 189 -3.0932 2.00000 190 -3.0918 2.00000 191 -3.0899 2.00000 192 -3.0141 2.00000 193 -2.9483 2.00000 194 -2.9438 2.00000 195 -2.8765 2.00000 196 -2.8479 2.00000 197 -2.8336 2.00000 198 -2.8100 2.00000 199 -2.7717 2.00000 200 -2.7403 2.00000 201 -2.7309 2.00000 202 -2.7072 2.00000 203 -2.5569 2.00000 204 -2.5109 2.00000 205 -2.5099 2.00000 206 -2.4796 2.00000 207 -2.4763 2.00000 208 -2.4633 2.00000 209 -2.3736 2.00000 210 -2.3403 2.00000 211 -2.3329 2.00000 212 -2.3252 2.00000 213 -2.2768 2.00000 214 -2.2478 2.00000 215 -2.2390 2.00000 216 -2.2030 2.00000 217 -2.1493 2.00000 218 -2.1074 2.00000 219 -1.9930 2.00000 220 -1.9661 2.00000 221 -1.9422 2.00000 222 -1.8932 2.00000 223 -1.8122 2.00000 224 -1.8118 2.00000 225 -1.7857 2.00000 226 -1.7810 2.00000 227 -1.7476 2.00000 228 -1.6528 2.00000 229 -1.6408 2.00000 230 -1.6340 2.00000 231 -1.5700 2.00000 232 -1.5693 2.00000 233 -1.5387 2.00000 234 -1.5223 2.00000 235 -1.4294 2.00000 236 -1.4230 2.00000 237 -1.3993 2.00000 238 -1.3869 2.00000 239 -1.3624 2.00000 240 -1.3381 2.00000 241 -1.3250 2.00000 242 -1.3049 2.00000 243 -1.2952 2.00000 244 -1.2859 2.00000 245 -1.2370 2.00000 246 -1.2280 2.00000 247 -1.2151 2.00000 248 -1.1892 2.00000 249 -1.1655 2.00000 250 -1.1431 2.00000 251 -1.0950 2.00000 252 -1.0701 2.00000 253 -1.0696 2.00000 254 -1.0652 2.00000 255 -1.0274 2.00000 256 -0.9849 2.00000 257 -0.9716 2.00000 258 -0.9327 2.00000 259 -0.9267 2.00000 260 -0.9110 2.00000 261 -0.8873 2.00000 262 -0.8853 2.00000 263 -0.8778 2.00000 264 -0.8694 2.00000 265 -0.8398 2.00000 266 -0.8297 2.00000 267 -0.7669 2.00000 268 -0.7275 2.00000 269 -0.7014 2.00000 270 -0.6532 2.00000 271 -0.6385 2.00000 272 -0.6316 2.00000 273 -0.6144 2.00000 274 -0.6064 2.00000 275 -0.5684 2.00000 276 -0.5452 2.00000 277 -0.4633 2.00000 278 -0.4622 2.00000 279 -0.3603 2.00000 280 -0.3249 2.00000 281 4.6507 0.00000 282 5.7689 0.00000 283 5.9356 0.00000 284 6.3780 0.00000 285 6.4066 0.00000 286 6.5413 0.00000 287 6.5415 0.00000 288 6.6685 0.00000 289 6.8401 0.00000 290 6.8824 0.00000 291 7.0872 0.00000 292 7.1380 0.00000 293 7.1812 0.00000 294 7.2418 0.00000 295 7.2788 0.00000 296 7.3236 0.00000 297 7.3669 0.00000 298 7.3958 0.00000 299 7.6469 0.00000 300 7.7006 0.00000 301 7.7272 0.00000 302 7.7381 0.00000 303 7.7409 0.00000 304 7.7655 0.00000 305 7.7936 0.00000 306 7.8572 0.00000 307 7.8878 0.00000 308 7.9151 0.00000 309 7.9196 0.00000 310 7.9486 0.00000 311 7.9669 0.00000 312 7.9813 0.00000 313 8.0060 0.00000 314 8.0559 0.00000 315 8.1060 0.00000 316 8.1196 0.00000 317 8.1245 0.00000 318 8.1748 0.00000 319 8.1905 0.00000 320 8.2045 0.00000 321 8.2531 0.00000 322 8.2889 0.00000 323 8.3132 0.00000 324 8.4263 0.00000 325 8.4318 0.00000 326 8.4396 0.00000 327 8.4426 0.00000 328 8.4464 0.00000 329 8.5342 0.00000 330 8.5573 0.00000 331 8.6350 0.00000 332 8.6357 0.00000 333 8.6417 0.00000 334 8.6966 0.00000 335 8.7147 0.00000 336 8.7820 0.00000 337 8.8218 0.00000 338 8.8414 0.00000 339 8.9124 0.00000 340 8.9299 0.00000 341 8.9389 0.00000 342 8.9711 0.00000 343 9.0174 0.00000 344 9.0329 0.00000 345 9.0423 0.00000 346 9.1267 0.00000 347 9.1346 0.00000 348 9.1436 0.00000 349 9.1722 0.00000 350 9.1820 0.00000 351 9.2158 0.00000 352 9.2416 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0921 2.00000 2 -28.0921 2.00000 3 -27.6052 2.00000 4 -27.6052 2.00000 5 -27.5483 2.00000 6 -27.5483 2.00000 7 -27.5415 2.00000 8 -27.5415 2.00000 9 -23.5702 2.00000 10 -23.5618 2.00000 11 -23.4971 2.00000 12 -23.4918 2.00000 13 -23.0407 2.00000 14 -23.0345 2.00000 15 -22.9824 2.00000 16 -22.9791 2.00000 17 -19.9233 2.00000 18 -19.9111 2.00000 19 -19.8365 2.00000 20 -19.8254 2.00000 21 -19.7961 2.00000 22 -19.7949 2.00000 23 -19.7680 2.00000 24 -19.7318 2.00000 25 -19.6818 2.00000 26 -19.6808 2.00000 27 -19.6694 2.00000 28 -19.6292 2.00000 29 -19.6196 2.00000 30 -19.6187 2.00000 31 -19.5821 2.00000 32 -19.5743 2.00000 33 -19.5534 2.00000 34 -19.5500 2.00000 35 -19.5391 2.00000 36 -19.5060 2.00000 37 -19.3674 2.00000 38 -19.3496 2.00000 39 -19.3162 2.00000 40 -19.3054 2.00000 41 -19.2983 2.00000 42 -19.2962 2.00000 43 -19.2463 2.00000 44 -19.2461 2.00000 45 -19.2417 2.00000 46 -19.2347 2.00000 47 -19.1945 2.00000 48 -19.1902 2.00000 49 -19.1529 2.00000 50 -19.1458 2.00000 51 -18.8987 2.00000 52 -18.8557 2.00000 53 -18.8340 2.00000 54 -18.8165 2.00000 55 -18.8086 2.00000 56 -18.7924 2.00000 57 -18.7676 2.00000 58 -18.7667 2.00000 59 -18.7387 2.00000 60 -18.7267 2.00000 61 -18.6860 2.00000 62 -18.6706 2.00000 63 -13.4435 2.00000 64 -13.4428 2.00000 65 -13.1389 2.00000 66 -13.1357 2.00000 67 -12.8892 2.00000 68 -12.8887 2.00000 69 -12.7475 2.00000 70 -12.7470 2.00000 71 -11.6151 2.00000 72 -11.6146 2.00000 73 -11.5914 2.00000 74 -11.5905 2.00000 75 -11.5542 2.00000 76 -11.5541 2.00000 77 -11.1613 2.00000 78 -11.1611 2.00000 79 -11.1404 2.00000 80 -11.1400 2.00000 81 -11.1162 2.00000 82 -11.1154 2.00000 83 -11.1131 2.00000 84 -11.1119 2.00000 85 -11.0878 2.00000 86 -11.0876 2.00000 87 -11.0686 2.00000 88 -11.0686 2.00000 89 -11.0430 2.00000 90 -11.0427 2.00000 91 -11.0396 2.00000 92 -11.0396 2.00000 93 -11.0283 2.00000 94 -11.0283 2.00000 95 -9.5815 2.00000 96 -9.4109 2.00000 97 -9.3460 2.00000 98 -9.1881 2.00000 99 -8.9357 2.00000 100 -8.7832 2.00000 101 -8.7248 2.00000 102 -8.6041 2.00000 103 -8.0490 2.00000 104 -8.0184 2.00000 105 -7.7943 2.00000 106 -7.7637 2.00000 107 -7.7359 2.00000 108 -7.7106 2.00000 109 -7.6963 2.00000 110 -7.6413 2.00000 111 -7.6160 2.00000 112 -7.5542 2.00000 113 -7.5434 2.00000 114 -7.5285 2.00000 115 -7.4777 2.00000 116 -7.4415 2.00000 117 -7.4246 2.00000 118 -7.4048 2.00000 119 -7.3764 2.00000 120 -7.3232 2.00000 121 -7.2656 2.00000 122 -7.2124 2.00000 123 -7.1767 2.00000 124 -7.1452 2.00000 125 -7.0521 2.00000 126 -7.0146 2.00000 127 -6.9649 2.00000 128 -6.9619 2.00000 129 -6.7852 2.00000 130 -6.7303 2.00000 131 -6.6725 2.00000 132 -6.6688 2.00000 133 -6.6409 2.00000 134 -6.6066 2.00000 135 -6.5693 2.00000 136 -6.5546 2.00000 137 -6.4347 2.00000 138 -6.3419 2.00000 139 -6.2710 2.00000 140 -6.2492 2.00000 141 -6.2451 2.00000 142 -6.1131 2.00000 143 -6.1072 2.00000 144 -6.1029 2.00000 145 -5.9010 2.00000 146 -5.8749 2.00000 147 -5.6996 2.00000 148 -5.6760 2.00000 149 -5.4111 2.00000 150 -5.3925 2.00000 151 -5.2399 2.00000 152 -5.1772 2.00000 153 -4.9932 2.00000 154 -4.9693 2.00000 155 -4.8623 2.00000 156 -4.8202 2.00000 157 -4.7590 2.00000 158 -4.7341 2.00000 159 -4.7190 2.00000 160 -4.6550 2.00000 161 -4.6358 2.00000 162 -4.5522 2.00000 163 -4.4869 2.00000 164 -4.4824 2.00000 165 -4.3606 2.00000 166 -4.3517 2.00000 167 -4.1606 2.00000 168 -4.1307 2.00000 169 -3.9089 2.00000 170 -3.8122 2.00000 171 -3.7789 2.00000 172 -3.7671 2.00000 173 -3.6861 2.00000 174 -3.6772 2.00000 175 -3.6087 2.00000 176 -3.5648 2.00000 177 -3.4757 2.00000 178 -3.4735 2.00000 179 -3.4516 2.00000 180 -3.4050 2.00000 181 -3.3270 2.00000 182 -3.2865 2.00000 183 -3.2602 2.00000 184 -3.2414 2.00000 185 -3.1945 2.00000 186 -3.1905 2.00000 187 -3.1700 2.00000 188 -3.1414 2.00000 189 -3.1409 2.00000 190 -3.0983 2.00000 191 -3.0724 2.00000 192 -3.0093 2.00000 193 -2.9600 2.00000 194 -2.9387 2.00000 195 -2.9221 2.00000 196 -2.8498 2.00000 197 -2.8321 2.00000 198 -2.7830 2.00000 199 -2.7528 2.00000 200 -2.7469 2.00000 201 -2.7417 2.00000 202 -2.6909 2.00000 203 -2.5262 2.00000 204 -2.5150 2.00000 205 -2.5073 2.00000 206 -2.4948 2.00000 207 -2.4746 2.00000 208 -2.4709 2.00000 209 -2.3850 2.00000 210 -2.3483 2.00000 211 -2.3228 2.00000 212 -2.3197 2.00000 213 -2.2724 2.00000 214 -2.2483 2.00000 215 -2.2416 2.00000 216 -2.2068 2.00000 217 -2.1408 2.00000 218 -2.1160 2.00000 219 -1.9792 2.00000 220 -1.9664 2.00000 221 -1.9483 2.00000 222 -1.9465 2.00000 223 -1.8274 2.00000 224 -1.8085 2.00000 225 -1.7739 2.00000 226 -1.7580 2.00000 227 -1.7064 2.00000 228 -1.6797 2.00000 229 -1.6470 2.00000 230 -1.6424 2.00000 231 -1.5614 2.00000 232 -1.5569 2.00000 233 -1.5523 2.00000 234 -1.4932 2.00000 235 -1.4699 2.00000 236 -1.4043 2.00000 237 -1.4013 2.00000 238 -1.3785 2.00000 239 -1.3508 2.00000 240 -1.3429 2.00000 241 -1.3408 2.00000 242 -1.3220 2.00000 243 -1.2798 2.00000 244 -1.2640 2.00000 245 -1.2513 2.00000 246 -1.2446 2.00000 247 -1.1916 2.00000 248 -1.1881 2.00000 249 -1.1736 2.00000 250 -1.1194 2.00000 251 -1.0970 2.00000 252 -1.0968 2.00000 253 -1.0798 2.00000 254 -1.0553 2.00000 255 -1.0410 2.00000 256 -0.9823 2.00000 257 -0.9627 2.00000 258 -0.9341 2.00000 259 -0.9276 2.00000 260 -0.9165 2.00000 261 -0.9054 2.00000 262 -0.8938 2.00000 263 -0.8805 2.00000 264 -0.8764 2.00000 265 -0.8040 2.00000 266 -0.7978 2.00000 267 -0.7771 2.00000 268 -0.7198 2.00000 269 -0.6899 2.00000 270 -0.6524 2.00000 271 -0.6461 2.00000 272 -0.6358 2.00000 273 -0.6262 2.00000 274 -0.6141 2.00000 275 -0.5615 2.00000 276 -0.5579 2.00000 277 -0.5099 2.00000 278 -0.3893 2.00000 279 -0.3721 2.00000 280 -0.3473 2.00000 281 5.0260 0.00000 282 5.1370 0.00000 283 6.0979 0.00000 284 6.1492 0.00000 285 6.5113 0.00000 286 6.5257 0.00000 287 6.5461 0.00000 288 6.7439 0.00000 289 6.9246 0.00000 290 7.0704 0.00000 291 7.0808 0.00000 292 7.1312 0.00000 293 7.2506 0.00000 294 7.2699 0.00000 295 7.3150 0.00000 296 7.3668 0.00000 297 7.3878 0.00000 298 7.5400 0.00000 299 7.5480 0.00000 300 7.6110 0.00000 301 7.6434 0.00000 302 7.6794 0.00000 303 7.7482 0.00000 304 7.7564 0.00000 305 7.8012 0.00000 306 7.8019 0.00000 307 7.8548 0.00000 308 7.8897 0.00000 309 7.9065 0.00000 310 7.9168 0.00000 311 7.9648 0.00000 312 7.9681 0.00000 313 8.0319 0.00000 314 8.0454 0.00000 315 8.0715 0.00000 316 8.0863 0.00000 317 8.1594 0.00000 318 8.1956 0.00000 319 8.2133 0.00000 320 8.2622 0.00000 321 8.2710 0.00000 322 8.2996 0.00000 323 8.3462 0.00000 324 8.3603 0.00000 325 8.3734 0.00000 326 8.4093 0.00000 327 8.4257 0.00000 328 8.4461 0.00000 329 8.5109 0.00000 330 8.5378 0.00000 331 8.5837 0.00000 332 8.5877 0.00000 333 8.6556 0.00000 334 8.7359 0.00000 335 8.7401 0.00000 336 8.8281 0.00000 337 8.8282 0.00000 338 8.8506 0.00000 339 8.8681 0.00000 340 8.9458 0.00000 341 8.9701 0.00000 342 8.9753 0.00000 343 8.9935 0.00000 344 9.0092 0.00000 345 9.0388 0.00000 346 9.0767 0.00000 347 9.1433 0.00000 348 9.1743 0.00000 349 9.2190 0.00000 350 9.2316 0.00000 351 9.2365 0.00000 352 9.2576 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0921 2.00000 2 -28.0921 2.00000 3 -27.6053 2.00000 4 -27.6051 2.00000 5 -27.5484 2.00000 6 -27.5482 2.00000 7 -27.5415 2.00000 8 -27.5415 2.00000 9 -23.5694 2.00000 10 -23.5626 2.00000 11 -23.4980 2.00000 12 -23.4910 2.00000 13 -23.0413 2.00000 14 -23.0339 2.00000 15 -22.9818 2.00000 16 -22.9798 2.00000 17 -19.9294 2.00000 18 -19.9033 2.00000 19 -19.8360 2.00000 20 -19.8255 2.00000 21 -19.7985 2.00000 22 -19.7946 2.00000 23 -19.7633 2.00000 24 -19.7386 2.00000 25 -19.6877 2.00000 26 -19.6717 2.00000 27 -19.6674 2.00000 28 -19.6344 2.00000 29 -19.6210 2.00000 30 -19.6185 2.00000 31 -19.5825 2.00000 32 -19.5738 2.00000 33 -19.5505 2.00000 34 -19.5493 2.00000 35 -19.5419 2.00000 36 -19.5050 2.00000 37 -19.3642 2.00000 38 -19.3509 2.00000 39 -19.3206 2.00000 40 -19.3004 2.00000 41 -19.2991 2.00000 42 -19.2974 2.00000 43 -19.2460 2.00000 44 -19.2448 2.00000 45 -19.2438 2.00000 46 -19.2368 2.00000 47 -19.1933 2.00000 48 -19.1872 2.00000 49 -19.1509 2.00000 50 -19.1501 2.00000 51 -18.8984 2.00000 52 -18.8564 2.00000 53 -18.8339 2.00000 54 -18.8175 2.00000 55 -18.8082 2.00000 56 -18.7917 2.00000 57 -18.7682 2.00000 58 -18.7658 2.00000 59 -18.7387 2.00000 60 -18.7269 2.00000 61 -18.6865 2.00000 62 -18.6704 2.00000 63 -13.4444 2.00000 64 -13.4420 2.00000 65 -13.1390 2.00000 66 -13.1354 2.00000 67 -12.8900 2.00000 68 -12.8877 2.00000 69 -12.7490 2.00000 70 -12.7455 2.00000 71 -11.6158 2.00000 72 -11.6143 2.00000 73 -11.5913 2.00000 74 -11.5906 2.00000 75 -11.5543 2.00000 76 -11.5540 2.00000 77 -11.1641 2.00000 78 -11.1572 2.00000 79 -11.1428 2.00000 80 -11.1354 2.00000 81 -11.1214 2.00000 82 -11.1206 2.00000 83 -11.1117 2.00000 84 -11.1041 2.00000 85 -11.0928 2.00000 86 -11.0863 2.00000 87 -11.0702 2.00000 88 -11.0664 2.00000 89 -11.0447 2.00000 90 -11.0419 2.00000 91 -11.0400 2.00000 92 -11.0378 2.00000 93 -11.0292 2.00000 94 -11.0277 2.00000 95 -9.5816 2.00000 96 -9.4037 2.00000 97 -9.3482 2.00000 98 -9.1836 2.00000 99 -8.9420 2.00000 100 -8.7769 2.00000 101 -8.7763 2.00000 102 -8.5564 2.00000 103 -8.0633 2.00000 104 -7.9828 2.00000 105 -7.8046 2.00000 106 -7.7949 2.00000 107 -7.7247 2.00000 108 -7.7068 2.00000 109 -7.6977 2.00000 110 -7.6688 2.00000 111 -7.6179 2.00000 112 -7.5456 2.00000 113 -7.5062 2.00000 114 -7.4969 2.00000 115 -7.4844 2.00000 116 -7.4752 2.00000 117 -7.4246 2.00000 118 -7.3939 2.00000 119 -7.3563 2.00000 120 -7.3446 2.00000 121 -7.2673 2.00000 122 -7.2313 2.00000 123 -7.2002 2.00000 124 -7.1344 2.00000 125 -7.0659 2.00000 126 -7.0076 2.00000 127 -6.9471 2.00000 128 -6.9073 2.00000 129 -6.8619 2.00000 130 -6.7393 2.00000 131 -6.6618 2.00000 132 -6.6567 2.00000 133 -6.6445 2.00000 134 -6.5862 2.00000 135 -6.5766 2.00000 136 -6.5469 2.00000 137 -6.4158 2.00000 138 -6.3697 2.00000 139 -6.2669 2.00000 140 -6.2494 2.00000 141 -6.2416 2.00000 142 -6.1159 2.00000 143 -6.1095 2.00000 144 -6.0990 2.00000 145 -5.9111 2.00000 146 -5.8669 2.00000 147 -5.6912 2.00000 148 -5.6792 2.00000 149 -5.4459 2.00000 150 -5.3485 2.00000 151 -5.2605 2.00000 152 -5.1759 2.00000 153 -5.0225 2.00000 154 -4.9402 2.00000 155 -4.8669 2.00000 156 -4.7886 2.00000 157 -4.7285 2.00000 158 -4.7238 2.00000 159 -4.7078 2.00000 160 -4.6951 2.00000 161 -4.6465 2.00000 162 -4.5635 2.00000 163 -4.5491 2.00000 164 -4.4234 2.00000 165 -4.3675 2.00000 166 -4.3587 2.00000 167 -4.1644 2.00000 168 -4.1266 2.00000 169 -3.9251 2.00000 170 -3.7949 2.00000 171 -3.7796 2.00000 172 -3.7694 2.00000 173 -3.7064 2.00000 174 -3.6797 2.00000 175 -3.5725 2.00000 176 -3.5610 2.00000 177 -3.4881 2.00000 178 -3.4779 2.00000 179 -3.4303 2.00000 180 -3.4148 2.00000 181 -3.3423 2.00000 182 -3.2942 2.00000 183 -3.2458 2.00000 184 -3.2397 2.00000 185 -3.2136 2.00000 186 -3.1804 2.00000 187 -3.1781 2.00000 188 -3.1534 2.00000 189 -3.1076 2.00000 190 -3.1017 2.00000 191 -3.0608 2.00000 192 -3.0545 2.00000 193 -2.9602 2.00000 194 -2.9248 2.00000 195 -2.8811 2.00000 196 -2.8431 2.00000 197 -2.8155 2.00000 198 -2.7808 2.00000 199 -2.7755 2.00000 200 -2.7671 2.00000 201 -2.7219 2.00000 202 -2.6915 2.00000 203 -2.5535 2.00000 204 -2.5211 2.00000 205 -2.4988 2.00000 206 -2.4846 2.00000 207 -2.4793 2.00000 208 -2.4433 2.00000 209 -2.3947 2.00000 210 -2.3584 2.00000 211 -2.3481 2.00000 212 -2.2916 2.00000 213 -2.2498 2.00000 214 -2.2489 2.00000 215 -2.2454 2.00000 216 -2.2168 2.00000 217 -2.1331 2.00000 218 -2.1318 2.00000 219 -1.9946 2.00000 220 -1.9770 2.00000 221 -1.9366 2.00000 222 -1.8652 2.00000 223 -1.8329 2.00000 224 -1.8267 2.00000 225 -1.8203 2.00000 226 -1.7795 2.00000 227 -1.7211 2.00000 228 -1.6752 2.00000 229 -1.6401 2.00000 230 -1.6205 2.00000 231 -1.5836 2.00000 232 -1.5556 2.00000 233 -1.5510 2.00000 234 -1.4756 2.00000 235 -1.4431 2.00000 236 -1.4348 2.00000 237 -1.3955 2.00000 238 -1.3910 2.00000 239 -1.3679 2.00000 240 -1.3412 2.00000 241 -1.3394 2.00000 242 -1.3215 2.00000 243 -1.3093 2.00000 244 -1.2617 2.00000 245 -1.2447 2.00000 246 -1.2235 2.00000 247 -1.2041 2.00000 248 -1.1938 2.00000 249 -1.1547 2.00000 250 -1.1387 2.00000 251 -1.0954 2.00000 252 -1.0668 2.00000 253 -1.0609 2.00000 254 -1.0401 2.00000 255 -1.0257 2.00000 256 -0.9876 2.00000 257 -0.9684 2.00000 258 -0.9583 2.00000 259 -0.9539 2.00000 260 -0.9213 2.00000 261 -0.9189 2.00000 262 -0.8958 2.00000 263 -0.8726 2.00000 264 -0.8521 2.00000 265 -0.8066 2.00000 266 -0.7899 2.00000 267 -0.7695 2.00000 268 -0.7229 2.00000 269 -0.6799 2.00000 270 -0.6794 2.00000 271 -0.6445 2.00000 272 -0.6323 2.00000 273 -0.6270 2.00000 274 -0.6107 2.00000 275 -0.5665 2.00000 276 -0.5535 2.00000 277 -0.4983 2.00000 278 -0.4353 2.00000 279 -0.3677 2.00000 280 -0.3174 2.00000 281 5.2320 0.00000 282 5.3625 0.00000 283 5.3871 0.00000 284 6.0283 0.00000 285 6.4698 0.00000 286 6.6230 0.00000 287 6.8167 0.00000 288 6.8206 0.00000 289 7.0037 0.00000 290 7.0971 0.00000 291 7.1288 0.00000 292 7.1487 0.00000 293 7.1841 0.00000 294 7.3549 0.00000 295 7.3554 0.00000 296 7.3689 0.00000 297 7.3892 0.00000 298 7.4570 0.00000 299 7.5823 0.00000 300 7.5939 0.00000 301 7.6421 0.00000 302 7.6840 0.00000 303 7.7105 0.00000 304 7.7233 0.00000 305 7.7779 0.00000 306 7.8129 0.00000 307 7.8464 0.00000 308 7.8553 0.00000 309 7.8978 0.00000 310 7.9009 0.00000 311 7.9534 0.00000 312 7.9630 0.00000 313 8.0291 0.00000 314 8.0348 0.00000 315 8.1178 0.00000 316 8.1208 0.00000 317 8.1741 0.00000 318 8.1877 0.00000 319 8.2148 0.00000 320 8.2213 0.00000 321 8.2375 0.00000 322 8.2666 0.00000 323 8.3856 0.00000 324 8.3916 0.00000 325 8.4174 0.00000 326 8.4376 0.00000 327 8.4704 0.00000 328 8.4942 0.00000 329 8.5091 0.00000 330 8.5404 0.00000 331 8.5672 0.00000 332 8.6349 0.00000 333 8.7012 0.00000 334 8.7427 0.00000 335 8.7432 0.00000 336 8.7686 0.00000 337 8.7825 0.00000 338 8.8159 0.00000 339 8.8283 0.00000 340 8.8375 0.00000 341 8.8484 0.00000 342 8.9237 0.00000 343 8.9504 0.00000 344 9.0296 0.00000 345 9.0554 0.00000 346 9.0604 0.00000 347 9.0664 0.00000 348 9.1183 0.00000 349 9.1507 0.00000 350 9.2052 0.00000 351 9.3023 0.00000 352 9.3073 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0921 2.00000 2 -28.0921 2.00000 3 -27.6053 2.00000 4 -27.6051 2.00000 5 -27.5483 2.00000 6 -27.5482 2.00000 7 -27.5415 2.00000 8 -27.5415 2.00000 9 -23.5708 2.00000 10 -23.5608 2.00000 11 -23.4962 2.00000 12 -23.4926 2.00000 13 -23.0402 2.00000 14 -23.0352 2.00000 15 -22.9831 2.00000 16 -22.9785 2.00000 17 -19.9321 2.00000 18 -19.9107 2.00000 19 -19.8356 2.00000 20 -19.8298 2.00000 21 -19.7961 2.00000 22 -19.7922 2.00000 23 -19.7712 2.00000 24 -19.7157 2.00000 25 -19.6890 2.00000 26 -19.6791 2.00000 27 -19.6546 2.00000 28 -19.6439 2.00000 29 -19.6211 2.00000 30 -19.6122 2.00000 31 -19.5809 2.00000 32 -19.5717 2.00000 33 -19.5651 2.00000 34 -19.5484 2.00000 35 -19.5443 2.00000 36 -19.4918 2.00000 37 -19.3663 2.00000 38 -19.3480 2.00000 39 -19.3135 2.00000 40 -19.3092 2.00000 41 -19.2966 2.00000 42 -19.2958 2.00000 43 -19.2522 2.00000 44 -19.2415 2.00000 45 -19.2392 2.00000 46 -19.2235 2.00000 47 -19.1957 2.00000 48 -19.1870 2.00000 49 -19.1668 2.00000 50 -19.1479 2.00000 51 -18.8988 2.00000 52 -18.8559 2.00000 53 -18.8351 2.00000 54 -18.8184 2.00000 55 -18.8095 2.00000 56 -18.7930 2.00000 57 -18.7694 2.00000 58 -18.7680 2.00000 59 -18.7382 2.00000 60 -18.7258 2.00000 61 -18.6854 2.00000 62 -18.6705 2.00000 63 -13.4493 2.00000 64 -13.4492 2.00000 65 -13.1290 2.00000 66 -13.1255 2.00000 67 -12.8920 2.00000 68 -12.8886 2.00000 69 -12.7492 2.00000 70 -12.7449 2.00000 71 -11.6155 2.00000 72 -11.6152 2.00000 73 -11.5921 2.00000 74 -11.5903 2.00000 75 -11.5555 2.00000 76 -11.5549 2.00000 77 -11.1653 2.00000 78 -11.1578 2.00000 79 -11.1430 2.00000 80 -11.1364 2.00000 81 -11.1219 2.00000 82 -11.1191 2.00000 83 -11.1127 2.00000 84 -11.1039 2.00000 85 -11.0921 2.00000 86 -11.0866 2.00000 87 -11.0700 2.00000 88 -11.0671 2.00000 89 -11.0429 2.00000 90 -11.0423 2.00000 91 -11.0410 2.00000 92 -11.0384 2.00000 93 -11.0295 2.00000 94 -11.0279 2.00000 95 -9.5621 2.00000 96 -9.3680 2.00000 97 -9.3254 2.00000 98 -9.1444 2.00000 99 -8.9976 2.00000 100 -8.7963 2.00000 101 -8.7897 2.00000 102 -8.6445 2.00000 103 -8.0364 2.00000 104 -7.9909 2.00000 105 -7.8269 2.00000 106 -7.7561 2.00000 107 -7.7508 2.00000 108 -7.7370 2.00000 109 -7.6953 2.00000 110 -7.6886 2.00000 111 -7.5766 2.00000 112 -7.5600 2.00000 113 -7.5299 2.00000 114 -7.5283 2.00000 115 -7.4785 2.00000 116 -7.4440 2.00000 117 -7.4386 2.00000 118 -7.3910 2.00000 119 -7.3465 2.00000 120 -7.3099 2.00000 121 -7.2957 2.00000 122 -7.2563 2.00000 123 -7.1384 2.00000 124 -7.1291 2.00000 125 -7.0521 2.00000 126 -6.9636 2.00000 127 -6.9601 2.00000 128 -6.9455 2.00000 129 -6.7717 2.00000 130 -6.7544 2.00000 131 -6.6778 2.00000 132 -6.6510 2.00000 133 -6.6423 2.00000 134 -6.6030 2.00000 135 -6.5893 2.00000 136 -6.5049 2.00000 137 -6.4499 2.00000 138 -6.3261 2.00000 139 -6.2704 2.00000 140 -6.2598 2.00000 141 -6.2288 2.00000 142 -6.1618 2.00000 143 -6.1405 2.00000 144 -6.0700 2.00000 145 -5.8978 2.00000 146 -5.8818 2.00000 147 -5.7156 2.00000 148 -5.6587 2.00000 149 -5.4251 2.00000 150 -5.3618 2.00000 151 -5.1780 2.00000 152 -5.1739 2.00000 153 -5.0385 2.00000 154 -4.9540 2.00000 155 -4.9289 2.00000 156 -4.7941 2.00000 157 -4.7808 2.00000 158 -4.7780 2.00000 159 -4.6701 2.00000 160 -4.6626 2.00000 161 -4.6110 2.00000 162 -4.5876 2.00000 163 -4.5174 2.00000 164 -4.4214 2.00000 165 -4.3356 2.00000 166 -4.2958 2.00000 167 -4.2367 2.00000 168 -4.2057 2.00000 169 -3.8783 2.00000 170 -3.8681 2.00000 171 -3.8107 2.00000 172 -3.7630 2.00000 173 -3.6708 2.00000 174 -3.6623 2.00000 175 -3.5939 2.00000 176 -3.5392 2.00000 177 -3.4101 2.00000 178 -3.3711 2.00000 179 -3.3343 2.00000 180 -3.3185 2.00000 181 -3.2812 2.00000 182 -3.2701 2.00000 183 -3.2492 2.00000 184 -3.2318 2.00000 185 -3.2086 2.00000 186 -3.1891 2.00000 187 -3.1753 2.00000 188 -3.1697 2.00000 189 -3.1499 2.00000 190 -3.1373 2.00000 191 -3.0580 2.00000 192 -3.0569 2.00000 193 -3.0209 2.00000 194 -3.0148 2.00000 195 -2.8874 2.00000 196 -2.8529 2.00000 197 -2.8523 2.00000 198 -2.8326 2.00000 199 -2.8176 2.00000 200 -2.7584 2.00000 201 -2.7206 2.00000 202 -2.6822 2.00000 203 -2.5704 2.00000 204 -2.5668 2.00000 205 -2.5648 2.00000 206 -2.5530 2.00000 207 -2.4826 2.00000 208 -2.4810 2.00000 209 -2.3645 2.00000 210 -2.3364 2.00000 211 -2.2809 2.00000 212 -2.2749 2.00000 213 -2.2729 2.00000 214 -2.2463 2.00000 215 -2.2222 2.00000 216 -2.2198 2.00000 217 -2.1753 2.00000 218 -2.0843 2.00000 219 -1.9860 2.00000 220 -1.9554 2.00000 221 -1.8643 2.00000 222 -1.8603 2.00000 223 -1.8088 2.00000 224 -1.7925 2.00000 225 -1.7865 2.00000 226 -1.7516 2.00000 227 -1.7503 2.00000 228 -1.6829 2.00000 229 -1.6258 2.00000 230 -1.6089 2.00000 231 -1.5687 2.00000 232 -1.5523 2.00000 233 -1.5474 2.00000 234 -1.5140 2.00000 235 -1.4633 2.00000 236 -1.4616 2.00000 237 -1.4230 2.00000 238 -1.3694 2.00000 239 -1.3622 2.00000 240 -1.3284 2.00000 241 -1.3174 2.00000 242 -1.3053 2.00000 243 -1.2710 2.00000 244 -1.2674 2.00000 245 -1.2663 2.00000 246 -1.2283 2.00000 247 -1.2260 2.00000 248 -1.1984 2.00000 249 -1.1474 2.00000 250 -1.1215 2.00000 251 -1.0958 2.00000 252 -1.0686 2.00000 253 -1.0585 2.00000 254 -1.0550 2.00000 255 -1.0406 2.00000 256 -1.0061 2.00000 257 -0.9869 2.00000 258 -0.9751 2.00000 259 -0.9708 2.00000 260 -0.9653 2.00000 261 -0.8903 2.00000 262 -0.8865 2.00000 263 -0.8865 2.00000 264 -0.8803 2.00000 265 -0.8268 2.00000 266 -0.8217 2.00000 267 -0.7736 2.00000 268 -0.7282 2.00000 269 -0.7192 2.00000 270 -0.6571 2.00000 271 -0.6561 2.00000 272 -0.6365 2.00000 273 -0.6164 2.00000 274 -0.6049 2.00000 275 -0.5707 2.00000 276 -0.5440 2.00000 277 -0.4666 2.00000 278 -0.4571 2.00000 279 -0.3632 2.00000 280 -0.3200 2.00000 281 5.1922 0.00000 282 5.4504 0.00000 283 6.1932 0.00000 284 6.2214 0.00000 285 6.3114 0.00000 286 6.3385 0.00000 287 6.6836 0.00000 288 6.7034 0.00000 289 6.8125 0.00000 290 6.8199 0.00000 291 7.0307 0.00000 292 7.0902 0.00000 293 7.1675 0.00000 294 7.1944 0.00000 295 7.1946 0.00000 296 7.2853 0.00000 297 7.2931 0.00000 298 7.3874 0.00000 299 7.5288 0.00000 300 7.5978 0.00000 301 7.6355 0.00000 302 7.6556 0.00000 303 7.6839 0.00000 304 7.7426 0.00000 305 7.7820 0.00000 306 7.8813 0.00000 307 7.9026 0.00000 308 7.9252 0.00000 309 7.9420 0.00000 310 7.9833 0.00000 311 8.0035 0.00000 312 8.0686 0.00000 313 8.0701 0.00000 314 8.0898 0.00000 315 8.1080 0.00000 316 8.1165 0.00000 317 8.1907 0.00000 318 8.1925 0.00000 319 8.2431 0.00000 320 8.2588 0.00000 321 8.2771 0.00000 322 8.2965 0.00000 323 8.3233 0.00000 324 8.3720 0.00000 325 8.4660 0.00000 326 8.4805 0.00000 327 8.5396 0.00000 328 8.5635 0.00000 329 8.5818 0.00000 330 8.6087 0.00000 331 8.6293 0.00000 332 8.6933 0.00000 333 8.7070 0.00000 334 8.7436 0.00000 335 8.7511 0.00000 336 8.7517 0.00000 337 8.8409 0.00000 338 8.8904 0.00000 339 8.9207 0.00000 340 8.9538 0.00000 341 8.9863 0.00000 342 8.9939 0.00000 343 9.0162 0.00000 344 9.0245 0.00000 345 9.0376 0.00000 346 9.1207 0.00000 347 9.1415 0.00000 348 9.1651 0.00000 349 9.1778 0.00000 350 9.2083 0.00000 351 9.2211 0.00000 352 9.2684 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0921 2.00000 2 -28.0921 2.00000 3 -27.6052 2.00000 4 -27.6052 2.00000 5 -27.5483 2.00000 6 -27.5483 2.00000 7 -27.5415 2.00000 8 -27.5415 2.00000 9 -23.5701 2.00000 10 -23.5616 2.00000 11 -23.4971 2.00000 12 -23.4917 2.00000 13 -23.0408 2.00000 14 -23.0346 2.00000 15 -22.9825 2.00000 16 -22.9792 2.00000 17 -19.9281 2.00000 18 -19.9155 2.00000 19 -19.8334 2.00000 20 -19.8292 2.00000 21 -19.7971 2.00000 22 -19.7967 2.00000 23 -19.7645 2.00000 24 -19.7269 2.00000 25 -19.6848 2.00000 26 -19.6739 2.00000 27 -19.6529 2.00000 28 -19.6453 2.00000 29 -19.6188 2.00000 30 -19.6167 2.00000 31 -19.5889 2.00000 32 -19.5701 2.00000 33 -19.5579 2.00000 34 -19.5490 2.00000 35 -19.5464 2.00000 36 -19.4918 2.00000 37 -19.3646 2.00000 38 -19.3492 2.00000 39 -19.3160 2.00000 40 -19.3049 2.00000 41 -19.2986 2.00000 42 -19.2954 2.00000 43 -19.2473 2.00000 44 -19.2457 2.00000 45 -19.2410 2.00000 46 -19.2273 2.00000 47 -19.1897 2.00000 48 -19.1889 2.00000 49 -19.1628 2.00000 50 -19.1521 2.00000 51 -18.8994 2.00000 52 -18.8559 2.00000 53 -18.8352 2.00000 54 -18.8189 2.00000 55 -18.8097 2.00000 56 -18.7923 2.00000 57 -18.7689 2.00000 58 -18.7680 2.00000 59 -18.7383 2.00000 60 -18.7262 2.00000 61 -18.6857 2.00000 62 -18.6704 2.00000 63 -13.4500 2.00000 64 -13.4486 2.00000 65 -13.1291 2.00000 66 -13.1253 2.00000 67 -12.8906 2.00000 68 -12.8901 2.00000 69 -12.7470 2.00000 70 -12.7468 2.00000 71 -11.6158 2.00000 72 -11.6153 2.00000 73 -11.5916 2.00000 74 -11.5908 2.00000 75 -11.5553 2.00000 76 -11.5551 2.00000 77 -11.1623 2.00000 78 -11.1621 2.00000 79 -11.1404 2.00000 80 -11.1400 2.00000 81 -11.1164 2.00000 82 -11.1156 2.00000 83 -11.1138 2.00000 84 -11.1126 2.00000 85 -11.0879 2.00000 86 -11.0877 2.00000 87 -11.0690 2.00000 88 -11.0688 2.00000 89 -11.0422 2.00000 90 -11.0419 2.00000 91 -11.0406 2.00000 92 -11.0404 2.00000 93 -11.0287 2.00000 94 -11.0284 2.00000 95 -9.5616 2.00000 96 -9.3684 2.00000 97 -9.3258 2.00000 98 -9.1456 2.00000 99 -8.9881 2.00000 100 -8.8072 2.00000 101 -8.7907 2.00000 102 -8.6410 2.00000 103 -8.0191 2.00000 104 -8.0039 2.00000 105 -7.8231 2.00000 106 -7.7696 2.00000 107 -7.7546 2.00000 108 -7.7176 2.00000 109 -7.6860 2.00000 110 -7.6484 2.00000 111 -7.6389 2.00000 112 -7.5848 2.00000 113 -7.5357 2.00000 114 -7.5255 2.00000 115 -7.4743 2.00000 116 -7.4314 2.00000 117 -7.4291 2.00000 118 -7.3890 2.00000 119 -7.3417 2.00000 120 -7.3280 2.00000 121 -7.2836 2.00000 122 -7.2454 2.00000 123 -7.1446 2.00000 124 -7.1234 2.00000 125 -7.0737 2.00000 126 -6.9520 2.00000 127 -6.9406 2.00000 128 -6.9279 2.00000 129 -6.8170 2.00000 130 -6.7564 2.00000 131 -6.7033 2.00000 132 -6.6624 2.00000 133 -6.6342 2.00000 134 -6.5835 2.00000 135 -6.5757 2.00000 136 -6.5145 2.00000 137 -6.4303 2.00000 138 -6.2982 2.00000 139 -6.2958 2.00000 140 -6.2552 2.00000 141 -6.2344 2.00000 142 -6.1566 2.00000 143 -6.1536 2.00000 144 -6.0697 2.00000 145 -5.8994 2.00000 146 -5.8806 2.00000 147 -5.6967 2.00000 148 -5.6789 2.00000 149 -5.3961 2.00000 150 -5.3712 2.00000 151 -5.2058 2.00000 152 -5.1769 2.00000 153 -5.0134 2.00000 154 -5.0020 2.00000 155 -4.8597 2.00000 156 -4.8203 2.00000 157 -4.7664 2.00000 158 -4.7282 2.00000 159 -4.7269 2.00000 160 -4.6753 2.00000 161 -4.6084 2.00000 162 -4.5836 2.00000 163 -4.4839 2.00000 164 -4.4700 2.00000 165 -4.3349 2.00000 166 -4.3011 2.00000 167 -4.2443 2.00000 168 -4.1997 2.00000 169 -3.8876 2.00000 170 -3.8649 2.00000 171 -3.8141 2.00000 172 -3.7544 2.00000 173 -3.6679 2.00000 174 -3.6628 2.00000 175 -3.5862 2.00000 176 -3.5301 2.00000 177 -3.3985 2.00000 178 -3.3966 2.00000 179 -3.3289 2.00000 180 -3.3231 2.00000 181 -3.3033 2.00000 182 -3.2721 2.00000 183 -3.2534 2.00000 184 -3.2274 2.00000 185 -3.2270 2.00000 186 -3.1809 2.00000 187 -3.1690 2.00000 188 -3.1492 2.00000 189 -3.1222 2.00000 190 -3.1219 2.00000 191 -3.0805 2.00000 192 -3.0366 2.00000 193 -3.0275 2.00000 194 -3.0159 2.00000 195 -2.8888 2.00000 196 -2.8466 2.00000 197 -2.8248 2.00000 198 -2.8237 2.00000 199 -2.7951 2.00000 200 -2.7838 2.00000 201 -2.7260 2.00000 202 -2.7219 2.00000 203 -2.5761 2.00000 204 -2.5727 2.00000 205 -2.5621 2.00000 206 -2.5556 2.00000 207 -2.4823 2.00000 208 -2.4777 2.00000 209 -2.3379 2.00000 210 -2.3095 2.00000 211 -2.2999 2.00000 212 -2.2955 2.00000 213 -2.2621 2.00000 214 -2.2383 2.00000 215 -2.2343 2.00000 216 -2.2309 2.00000 217 -2.1712 2.00000 218 -2.1018 2.00000 219 -1.9940 2.00000 220 -1.9550 2.00000 221 -1.8718 2.00000 222 -1.8405 2.00000 223 -1.8289 2.00000 224 -1.8006 2.00000 225 -1.7798 2.00000 226 -1.7518 2.00000 227 -1.7386 2.00000 228 -1.7025 2.00000 229 -1.6284 2.00000 230 -1.6186 2.00000 231 -1.5662 2.00000 232 -1.5532 2.00000 233 -1.5175 2.00000 234 -1.5025 2.00000 235 -1.4706 2.00000 236 -1.4514 2.00000 237 -1.4222 2.00000 238 -1.3731 2.00000 239 -1.3535 2.00000 240 -1.3433 2.00000 241 -1.3328 2.00000 242 -1.2905 2.00000 243 -1.2691 2.00000 244 -1.2664 2.00000 245 -1.2627 2.00000 246 -1.2386 2.00000 247 -1.2121 2.00000 248 -1.1858 2.00000 249 -1.1841 2.00000 250 -1.1076 2.00000 251 -1.1030 2.00000 252 -1.0927 2.00000 253 -1.0475 2.00000 254 -1.0412 2.00000 255 -1.0391 2.00000 256 -1.0186 2.00000 257 -1.0010 2.00000 258 -0.9583 2.00000 259 -0.9580 2.00000 260 -0.9394 2.00000 261 -0.9112 2.00000 262 -0.9011 2.00000 263 -0.8865 2.00000 264 -0.8856 2.00000 265 -0.8031 2.00000 266 -0.8018 2.00000 267 -0.7755 2.00000 268 -0.7236 2.00000 269 -0.7146 2.00000 270 -0.6586 2.00000 271 -0.6554 2.00000 272 -0.6377 2.00000 273 -0.6290 2.00000 274 -0.6161 2.00000 275 -0.5629 2.00000 276 -0.5574 2.00000 277 -0.5148 2.00000 278 -0.3873 2.00000 279 -0.3681 2.00000 280 -0.3460 2.00000 281 5.3826 0.00000 282 5.6433 0.00000 283 5.7545 0.00000 284 5.8886 0.00000 285 6.4160 0.00000 286 6.4525 0.00000 287 6.5919 0.00000 288 6.6377 0.00000 289 6.8538 0.00000 290 6.9187 0.00000 291 7.0535 0.00000 292 7.1263 0.00000 293 7.1892 0.00000 294 7.2142 0.00000 295 7.2516 0.00000 296 7.3660 0.00000 297 7.4098 0.00000 298 7.4740 0.00000 299 7.4969 0.00000 300 7.5785 0.00000 301 7.6010 0.00000 302 7.6647 0.00000 303 7.7111 0.00000 304 7.7727 0.00000 305 7.8393 0.00000 306 7.8572 0.00000 307 7.8728 0.00000 308 7.8816 0.00000 309 7.9349 0.00000 310 7.9481 0.00000 311 7.9693 0.00000 312 7.9776 0.00000 313 8.0678 0.00000 314 8.0790 0.00000 315 8.1093 0.00000 316 8.1133 0.00000 317 8.1380 0.00000 318 8.1519 0.00000 319 8.2522 0.00000 320 8.2779 0.00000 321 8.3367 0.00000 322 8.3541 0.00000 323 8.3823 0.00000 324 8.3833 0.00000 325 8.4020 0.00000 326 8.4680 0.00000 327 8.5101 0.00000 328 8.5302 0.00000 329 8.5825 0.00000 330 8.5896 0.00000 331 8.6153 0.00000 332 8.6327 0.00000 333 8.6825 0.00000 334 8.7198 0.00000 335 8.7293 0.00000 336 8.7638 0.00000 337 8.8341 0.00000 338 8.8467 0.00000 339 8.9294 0.00000 340 8.9447 0.00000 341 8.9627 0.00000 342 9.0134 0.00000 343 9.0263 0.00000 344 9.0360 0.00000 345 9.0890 0.00000 346 9.1074 0.00000 347 9.1273 0.00000 348 9.1347 0.00000 349 9.2210 0.00000 350 9.2244 0.00000 351 9.2465 0.00000 352 9.2899 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0921 2.00000 2 -28.0921 2.00000 3 -27.6053 2.00000 4 -27.6051 2.00000 5 -27.5483 2.00000 6 -27.5482 2.00000 7 -27.5415 2.00000 8 -27.5415 2.00000 9 -23.5693 2.00000 10 -23.5624 2.00000 11 -23.4980 2.00000 12 -23.4910 2.00000 13 -23.0414 2.00000 14 -23.0340 2.00000 15 -22.9820 2.00000 16 -22.9798 2.00000 17 -19.9337 2.00000 18 -19.9080 2.00000 19 -19.8328 2.00000 20 -19.8292 2.00000 21 -19.8032 2.00000 22 -19.7930 2.00000 23 -19.7583 2.00000 24 -19.7368 2.00000 25 -19.6837 2.00000 26 -19.6651 2.00000 27 -19.6531 2.00000 28 -19.6526 2.00000 29 -19.6191 2.00000 30 -19.6177 2.00000 31 -19.5870 2.00000 32 -19.5685 2.00000 33 -19.5566 2.00000 34 -19.5500 2.00000 35 -19.5486 2.00000 36 -19.4917 2.00000 37 -19.3616 2.00000 38 -19.3504 2.00000 39 -19.3200 2.00000 40 -19.3003 2.00000 41 -19.2995 2.00000 42 -19.2957 2.00000 43 -19.2482 2.00000 44 -19.2423 2.00000 45 -19.2398 2.00000 46 -19.2350 2.00000 47 -19.1911 2.00000 48 -19.1814 2.00000 49 -19.1606 2.00000 50 -19.1567 2.00000 51 -18.8987 2.00000 52 -18.8569 2.00000 53 -18.8353 2.00000 54 -18.8195 2.00000 55 -18.8097 2.00000 56 -18.7917 2.00000 57 -18.7685 2.00000 58 -18.7678 2.00000 59 -18.7382 2.00000 60 -18.7265 2.00000 61 -18.6862 2.00000 62 -18.6703 2.00000 63 -13.4507 2.00000 64 -13.4479 2.00000 65 -13.1291 2.00000 66 -13.1251 2.00000 67 -12.8916 2.00000 68 -12.8890 2.00000 69 -12.7492 2.00000 70 -12.7446 2.00000 71 -11.6161 2.00000 72 -11.6153 2.00000 73 -11.5930 2.00000 74 -11.5895 2.00000 75 -11.5554 2.00000 76 -11.5550 2.00000 77 -11.1651 2.00000 78 -11.1581 2.00000 79 -11.1435 2.00000 80 -11.1359 2.00000 81 -11.1212 2.00000 82 -11.1201 2.00000 83 -11.1121 2.00000 84 -11.1053 2.00000 85 -11.0930 2.00000 86 -11.0862 2.00000 87 -11.0702 2.00000 88 -11.0666 2.00000 89 -11.0433 2.00000 90 -11.0432 2.00000 91 -11.0406 2.00000 92 -11.0380 2.00000 93 -11.0294 2.00000 94 -11.0276 2.00000 95 -9.5578 2.00000 96 -9.3725 2.00000 97 -9.3254 2.00000 98 -9.1472 2.00000 99 -8.9812 2.00000 100 -8.8087 2.00000 101 -8.8000 2.00000 102 -8.6359 2.00000 103 -8.0316 2.00000 104 -7.9711 2.00000 105 -7.8241 2.00000 106 -7.8019 2.00000 107 -7.7522 2.00000 108 -7.7091 2.00000 109 -7.6838 2.00000 110 -7.6778 2.00000 111 -7.6064 2.00000 112 -7.5638 2.00000 113 -7.5517 2.00000 114 -7.5032 2.00000 115 -7.4728 2.00000 116 -7.4522 2.00000 117 -7.4243 2.00000 118 -7.4105 2.00000 119 -7.3522 2.00000 120 -7.3234 2.00000 121 -7.2938 2.00000 122 -7.2122 2.00000 123 -7.1672 2.00000 124 -7.1312 2.00000 125 -7.0466 2.00000 126 -6.9431 2.00000 127 -6.9351 2.00000 128 -6.9318 2.00000 129 -6.8361 2.00000 130 -6.7632 2.00000 131 -6.6948 2.00000 132 -6.6659 2.00000 133 -6.6573 2.00000 134 -6.5934 2.00000 135 -6.5533 2.00000 136 -6.5076 2.00000 137 -6.4206 2.00000 138 -6.3015 2.00000 139 -6.2880 2.00000 140 -6.2574 2.00000 141 -6.2331 2.00000 142 -6.1821 2.00000 143 -6.1338 2.00000 144 -6.0683 2.00000 145 -5.9165 2.00000 146 -5.8576 2.00000 147 -5.7052 2.00000 148 -5.6842 2.00000 149 -5.4108 2.00000 150 -5.3195 2.00000 151 -5.2378 2.00000 152 -5.1725 2.00000 153 -5.0417 2.00000 154 -4.9889 2.00000 155 -4.8909 2.00000 156 -4.7807 2.00000 157 -4.7501 2.00000 158 -4.7268 2.00000 159 -4.7006 2.00000 160 -4.6955 2.00000 161 -4.6129 2.00000 162 -4.5796 2.00000 163 -4.5328 2.00000 164 -4.4517 2.00000 165 -4.3271 2.00000 166 -4.3106 2.00000 167 -4.2425 2.00000 168 -4.2040 2.00000 169 -3.8906 2.00000 170 -3.8600 2.00000 171 -3.8208 2.00000 172 -3.7502 2.00000 173 -3.6766 2.00000 174 -3.6658 2.00000 175 -3.5390 2.00000 176 -3.5247 2.00000 177 -3.4217 2.00000 178 -3.3979 2.00000 179 -3.3332 2.00000 180 -3.3060 2.00000 181 -3.2958 2.00000 182 -3.2841 2.00000 183 -3.2698 2.00000 184 -3.2272 2.00000 185 -3.2184 2.00000 186 -3.1761 2.00000 187 -3.1505 2.00000 188 -3.1366 2.00000 189 -3.1233 2.00000 190 -3.1182 2.00000 191 -3.0789 2.00000 192 -3.0639 2.00000 193 -3.0560 2.00000 194 -3.0113 2.00000 195 -2.8872 2.00000 196 -2.8768 2.00000 197 -2.8324 2.00000 198 -2.7826 2.00000 199 -2.7784 2.00000 200 -2.7691 2.00000 201 -2.7290 2.00000 202 -2.7222 2.00000 203 -2.5883 2.00000 204 -2.5768 2.00000 205 -2.5597 2.00000 206 -2.5508 2.00000 207 -2.4708 2.00000 208 -2.4696 2.00000 209 -2.3824 2.00000 210 -2.3020 2.00000 211 -2.3019 2.00000 212 -2.2708 2.00000 213 -2.2585 2.00000 214 -2.2541 2.00000 215 -2.2473 2.00000 216 -2.2110 2.00000 217 -2.1545 2.00000 218 -2.1178 2.00000 219 -2.0013 2.00000 220 -1.9544 2.00000 221 -1.8758 2.00000 222 -1.8373 2.00000 223 -1.8358 2.00000 224 -1.8222 2.00000 225 -1.7714 2.00000 226 -1.7535 2.00000 227 -1.7317 2.00000 228 -1.7208 2.00000 229 -1.6236 2.00000 230 -1.5956 2.00000 231 -1.5679 2.00000 232 -1.5656 2.00000 233 -1.5235 2.00000 234 -1.4810 2.00000 235 -1.4572 2.00000 236 -1.4300 2.00000 237 -1.4271 2.00000 238 -1.3832 2.00000 239 -1.3824 2.00000 240 -1.3357 2.00000 241 -1.3241 2.00000 242 -1.3207 2.00000 243 -1.3176 2.00000 244 -1.2885 2.00000 245 -1.2430 2.00000 246 -1.2363 2.00000 247 -1.2166 2.00000 248 -1.1652 2.00000 249 -1.1567 2.00000 250 -1.1252 2.00000 251 -1.0849 2.00000 252 -1.0653 2.00000 253 -1.0615 2.00000 254 -1.0498 2.00000 255 -1.0177 2.00000 256 -0.9894 2.00000 257 -0.9831 2.00000 258 -0.9706 2.00000 259 -0.9544 2.00000 260 -0.9414 2.00000 261 -0.9384 2.00000 262 -0.9144 2.00000 263 -0.8991 2.00000 264 -0.8823 2.00000 265 -0.8079 2.00000 266 -0.7847 2.00000 267 -0.7713 2.00000 268 -0.7217 2.00000 269 -0.6999 2.00000 270 -0.6782 2.00000 271 -0.6535 2.00000 272 -0.6385 2.00000 273 -0.6336 2.00000 274 -0.6150 2.00000 275 -0.5718 2.00000 276 -0.5495 2.00000 277 -0.5081 2.00000 278 -0.4349 2.00000 279 -0.3573 2.00000 280 -0.3187 2.00000 281 5.4849 0.00000 282 5.6758 0.00000 283 5.8943 0.00000 284 5.9011 0.00000 285 6.1236 0.00000 286 6.1937 0.00000 287 6.3976 0.00000 288 6.7782 0.00000 289 6.9371 0.00000 290 6.9615 0.00000 291 7.1620 0.00000 292 7.1958 0.00000 293 7.2012 0.00000 294 7.2108 0.00000 295 7.3218 0.00000 296 7.3520 0.00000 297 7.4099 0.00000 298 7.4504 0.00000 299 7.5847 0.00000 300 7.5954 0.00000 301 7.6464 0.00000 302 7.6698 0.00000 303 7.7169 0.00000 304 7.7488 0.00000 305 7.7858 0.00000 306 7.8228 0.00000 307 7.8837 0.00000 308 7.8907 0.00000 309 7.9084 0.00000 310 7.9427 0.00000 311 7.9816 0.00000 312 8.0272 0.00000 313 8.0338 0.00000 314 8.0867 0.00000 315 8.1156 0.00000 316 8.1300 0.00000 317 8.1327 0.00000 318 8.1777 0.00000 319 8.2049 0.00000 320 8.2746 0.00000 321 8.2840 0.00000 322 8.3073 0.00000 323 8.3101 0.00000 324 8.4023 0.00000 325 8.4092 0.00000 326 8.4309 0.00000 327 8.5030 0.00000 328 8.5290 0.00000 329 8.5672 0.00000 330 8.6643 0.00000 331 8.6714 0.00000 332 8.6759 0.00000 333 8.7161 0.00000 334 8.7419 0.00000 335 8.7464 0.00000 336 8.8191 0.00000 337 8.8282 0.00000 338 8.8550 0.00000 339 8.8782 0.00000 340 8.9435 0.00000 341 8.9450 0.00000 342 8.9855 0.00000 343 8.9907 0.00000 344 9.0413 0.00000 345 9.0645 0.00000 346 9.0995 0.00000 347 9.1335 0.00000 348 9.1854 0.00000 349 9.2328 0.00000 350 9.2353 0.00000 351 9.2579 0.00000 352 9.2612 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.128 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.128 -2.145 -0.000 -0.002 -0.002 -0.000 -0.002 -0.002 -0.000 -0.000 -16.754 0.000 -0.000 -16.507 0.000 -0.000 -0.001 -0.002 0.000 -16.755 0.001 0.000 -16.508 0.001 -0.002 -0.002 -0.000 0.001 -16.756 -0.000 0.001 -16.510 -0.000 -0.000 -16.507 0.000 -0.000 -16.257 0.000 -0.000 -0.001 -0.002 0.000 -16.508 0.001 0.000 -16.258 0.001 -0.001 -0.002 -0.000 0.001 -16.510 -0.000 0.001 -16.259 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.031 0.000 0.020 0.031 0.000 0.000 -0.000 -0.001 0.001 -0.006 0.218 0.000 0.095 0.039 0.000 -0.082 -0.022 0.000 0.000 0.003 0.000 -0.002 0.000 0.000 3.350 0.000 0.000 -1.323 0.000 0.000 0.033 0.015 0.000 0.000 0.000 -0.020 0.095 0.000 3.326 0.030 0.000 -1.315 -0.019 0.000 0.000 0.036 -0.015 -0.010 -0.031 0.039 0.000 0.030 3.175 0.000 -0.019 -1.178 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 -1.323 0.000 0.000 1.307 0.000 0.000 -0.025 -0.013 0.000 0.000 0.000 0.020 -0.082 0.000 -1.315 -0.019 0.000 1.315 0.008 0.000 0.000 -0.029 0.016 0.009 0.031 -0.022 0.000 -0.019 -1.178 0.000 0.008 1.191 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.033 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 -0.000 0.003 0.000 0.036 -0.024 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.015 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.010 0.000 0.000 0.009 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2987610 Edisp (eV): -12.59615 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.14081 1157.14081 1157.14081 Ewald -5230.13993 -8180.05314 -7483.74455 -0.00000 0.00000 419.68530 Hartree 5988.37597 3901.39099 4285.72034 -0.00001 0.00000 286.87501 E(xc) -2509.85657 -2513.71785 -2512.05921 0.00013 0.00002 1.20160 Local -9043.10633 -4184.50533 -5127.83253 0.00178 0.00001 -680.93353 n-local -688.29059 -695.92908 -691.36749 -0.01469 0.00056 -1.07420 augment 157.47676 168.54541 158.42186 -0.00214 0.00026 -1.04360 Kinetic 10182.15509 10361.76454 10227.49395 0.06230 -0.00041 -25.07893 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87707 -14.46302 -13.73836 -0.00000 0.00000 0.38818 ------------------------------------------------------------------------------------- Total -0.12184 0.17333 0.03481 0.00000 0.00000 0.01983 in kB -0.13082 0.18610 0.03738 0.00000 0.00000 0.02129 external pressure = 0.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.24 direct lattice vectors reciprocal lattice vectors 19.667544721 0.000000000 -0.074449713 0.050862386 -0.062303461 0.004543259 9.833772361 8.025236372 -0.037224856 0.000000000 0.124606922 0.000000000 -0.844789755 0.000000000 9.457532244 0.000400389 0.000000000 0.105771592 length of vectors 19.667685632 12.692867421 9.495187511 0.080556469 0.124606922 0.105772350 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E+03 0.215E-05 0.541E+02 0.131E+03 -.115E-10 -.547E+02 0.734E+00 0.000E+00 0.559E+00 -.339E-02 0.371E-07 -.188E-02 0.131E+03 -.215E-05 -.541E+02 -.131E+03 0.114E-10 0.547E+02 -.734E+00 0.000E+00 -.559E+00 0.339E-02 -.371E-07 0.188E-02 -.133E+03 0.104E-05 0.513E+02 0.132E+03 -.153E-10 -.518E+02 0.111E+01 0.000E+00 0.474E+00 0.237E-02 -.203E-06 -.240E-02 0.133E+03 -.104E-05 -.513E+02 -.132E+03 0.138E-10 0.518E+02 -.111E+01 0.000E+00 -.474E+00 -.237E-02 0.203E-06 0.240E-02 -.322E+02 -.769E+02 -.636E+02 0.317E+02 0.763E+02 0.643E+02 0.399E+00 0.606E+00 -.588E+00 -.161E-02 0.348E-03 -.187E-03 0.322E+02 -.769E+02 0.636E+02 -.317E+02 0.763E+02 -.643E+02 -.399E+00 0.606E+00 0.588E+00 0.161E-02 0.348E-03 0.186E-03 0.322E+02 0.769E+02 0.636E+02 -.317E+02 -.763E+02 -.643E+02 -.399E+00 -.606E+00 0.588E+00 0.161E-02 -.348E-03 0.187E-03 -.322E+02 0.769E+02 -.636E+02 0.317E+02 -.763E+02 0.643E+02 0.399E+00 -.606E+00 -.588E+00 -.161E-02 -.348E-03 -.186E-03 -.769E-12 0.575E-13 -.198E-11 0.454E-12 -.818E-12 0.207E-12 0.470E-26 0.000E+00 0.000E+00 0.338E-12 -.320E-13 0.200E-12 -.347E-13 0.142E-12 0.422E-13 0.634E-12 -.819E-12 -.473E-12 0.323E-26 0.000E+00 0.646E-26 -.891E-12 0.472E-12 -.160E-11 -.286E-13 -.713E-13 -.770E-14 -.947E-12 -.311E-13 -.331E-12 0.303E-27 0.000E+00 0.000E+00 0.697E-12 0.102E-11 0.110E-11 -.401E-12 -.334E-12 0.188E-11 -.246E-11 0.886E-13 -.874E-12 0.162E-26 0.000E+00 -.162E-26 -.490E-13 -.656E-12 -.884E-13 -.145E+01 0.509E+01 0.752E+01 0.139E+01 -.500E+01 -.828E+01 0.761E-01 -.693E-01 0.739E+00 -.370E-03 0.134E-02 0.151E-03 0.145E+01 0.509E+01 -.752E+01 -.139E+01 -.500E+01 0.828E+01 -.761E-01 -.693E-01 -.739E+00 0.370E-03 0.134E-02 -.151E-03 0.145E+01 -.509E+01 -.752E+01 -.139E+01 0.500E+01 0.828E+01 -.761E-01 0.693E-01 -.739E+00 0.370E-03 -.134E-02 -.151E-03 -.145E+01 -.509E+01 0.752E+01 0.139E+01 0.500E+01 -.828E+01 0.761E-01 0.693E-01 0.739E+00 -.370E-03 -.134E-02 0.151E-03 -.638E+02 -.694E+01 -.137E+01 0.630E+02 0.543E+01 0.269E+01 0.870E+00 0.152E+01 -.132E+01 -.182E-02 0.104E-02 0.140E-02 0.638E+02 -.694E+01 0.137E+01 -.630E+02 0.543E+01 -.269E+01 -.870E+00 0.152E+01 0.132E+01 0.182E-02 0.104E-02 -.140E-02 0.638E+02 0.694E+01 0.137E+01 -.630E+02 -.543E+01 -.269E+01 -.870E+00 -.152E+01 0.132E+01 0.182E-02 -.104E-02 -.140E-02 -.638E+02 0.694E+01 -.137E+01 0.630E+02 -.543E+01 0.269E+01 0.870E+00 -.152E+01 -.132E+01 -.182E-02 -.104E-02 0.140E-02 0.392E+02 0.606E+01 0.725E+01 -.414E+02 -.595E+01 -.657E+01 0.215E+01 -.107E+00 -.682E+00 -.118E-02 0.319E-02 0.538E-03 -.392E+02 0.606E+01 -.725E+01 0.414E+02 -.595E+01 0.657E+01 -.215E+01 -.107E+00 0.682E+00 0.118E-02 0.319E-02 -.538E-03 -.392E+02 -.606E+01 -.725E+01 0.414E+02 0.595E+01 0.657E+01 -.215E+01 0.107E+00 0.682E+00 0.118E-02 -.319E-02 -.538E-03 0.392E+02 -.606E+01 0.725E+01 -.414E+02 0.595E+01 -.657E+01 0.215E+01 0.107E+00 -.682E+00 -.118E-02 -.319E-02 0.538E-03 0.281E+02 -.369E-05 -.574E+02 -.286E+02 -.753E-12 0.576E+02 0.493E+00 -.542E-19 -.235E+00 0.180E-03 -.565E-06 0.462E-02 -.281E+02 0.369E-05 0.574E+02 0.286E+02 -.216E-11 -.576E+02 -.493E+00 0.542E-19 0.235E+00 -.180E-03 0.565E-06 -.462E-02 0.146E+02 -.125E-05 0.828E+02 -.147E+02 -.360E-11 -.834E+02 0.105E+00 0.108E-18 0.629E+00 0.211E-02 -.171E-06 0.622E-02 -.146E+02 0.125E-05 -.828E+02 0.147E+02 0.396E-11 0.834E+02 -.105E+00 -.108E-18 -.629E+00 -.211E-02 0.171E-06 -.622E-02 0.225E+02 -.831E+02 0.316E+02 -.227E+02 0.833E+02 -.321E+02 0.272E+00 -.161E+00 0.380E+00 -.358E-03 0.234E-02 -.379E-02 -.225E+02 -.831E+02 -.316E+02 0.227E+02 0.833E+02 0.321E+02 -.272E+00 -.161E+00 -.380E+00 0.358E-03 0.234E-02 0.379E-02 -.225E+02 0.831E+02 -.316E+02 0.227E+02 -.833E+02 0.321E+02 -.272E+00 0.161E+00 -.380E+00 0.358E-03 -.234E-02 0.379E-02 0.225E+02 0.831E+02 0.316E+02 -.227E+02 -.833E+02 -.321E+02 0.272E+00 0.161E+00 0.380E+00 -.358E-03 -.234E-02 -.379E-02 0.308E+02 -.205E+03 0.101E+03 -.409E+02 0.240E+03 -.121E+03 0.102E+02 -.348E+02 0.197E+02 0.622E-05 0.550E-02 0.101E-02 -.308E+02 -.205E+03 -.101E+03 0.409E+02 0.240E+03 0.121E+03 -.102E+02 -.348E+02 -.197E+02 -.759E-05 0.550E-02 -.101E-02 -.308E+02 0.205E+03 -.101E+03 0.409E+02 -.240E+03 0.121E+03 -.102E+02 0.348E+02 -.197E+02 -.622E-05 -.550E-02 -.101E-02 0.308E+02 0.205E+03 0.101E+03 -.409E+02 -.240E+03 -.121E+03 0.102E+02 0.348E+02 0.197E+02 0.759E-05 -.550E-02 0.101E-02 -.317E+01 0.217E+03 0.126E+03 -.640E+01 -.252E+03 -.148E+03 0.958E+01 0.345E+02 0.225E+02 0.245E-02 0.119E-01 0.137E-01 0.317E+01 0.217E+03 -.126E+03 0.640E+01 -.252E+03 0.148E+03 -.958E+01 0.345E+02 -.225E+02 -.245E-02 0.119E-01 -.137E-01 0.317E+01 -.217E+03 -.126E+03 0.640E+01 0.252E+03 0.148E+03 -.958E+01 -.345E+02 -.225E+02 -.245E-02 -.119E-01 -.137E-01 -.317E+01 -.217E+03 0.126E+03 -.640E+01 0.252E+03 -.148E+03 0.958E+01 -.345E+02 0.225E+02 0.245E-02 -.119E-01 0.137E-01 0.275E+02 -.759E+01 -.250E+03 -.418E+02 0.765E+01 0.292E+03 0.144E+02 -.678E-01 -.421E+02 -.579E-03 0.302E-03 -.451E-02 -.275E+02 -.759E+01 0.250E+03 0.418E+02 0.765E+01 -.292E+03 -.144E+02 -.678E-01 0.421E+02 0.578E-03 0.301E-03 0.451E-02 -.275E+02 0.759E+01 0.250E+03 0.418E+02 -.765E+01 -.292E+03 -.144E+02 0.678E-01 0.421E+02 0.579E-03 -.302E-03 0.451E-02 0.275E+02 0.759E+01 -.250E+03 -.418E+02 -.765E+01 0.292E+03 0.144E+02 0.678E-01 -.421E+02 -.578E-03 -.301E-03 -.451E-02 -.183E+02 -.205E+03 0.112E+03 0.103E+02 0.239E+03 -.131E+03 0.805E+01 -.340E+02 0.182E+02 -.316E-02 0.580E-02 0.356E-02 0.183E+02 -.205E+03 -.112E+03 -.103E+02 0.239E+03 0.131E+03 -.805E+01 -.340E+02 -.182E+02 0.316E-02 0.580E-02 -.356E-02 0.183E+02 0.205E+03 -.112E+03 -.103E+02 -.239E+03 0.131E+03 -.805E+01 0.340E+02 -.182E+02 0.316E-02 -.580E-02 -.356E-02 -.183E+02 0.205E+03 0.112E+03 0.103E+02 -.239E+03 -.131E+03 0.805E+01 0.340E+02 0.182E+02 -.316E-02 -.580E-02 0.356E-02 0.243E+02 0.199E+03 0.107E+03 -.352E+02 -.233E+03 -.126E+03 0.110E+02 0.343E+02 0.183E+02 -.203E-02 0.824E-03 -.746E-03 -.243E+02 0.199E+03 -.107E+03 0.352E+02 -.233E+03 0.126E+03 -.110E+02 0.343E+02 -.183E+02 0.204E-02 0.824E-03 0.746E-03 -.243E+02 -.199E+03 -.107E+03 0.352E+02 0.233E+03 0.126E+03 -.110E+02 -.343E+02 -.183E+02 0.203E-02 -.824E-03 0.746E-03 0.243E+02 -.199E+03 0.107E+03 -.352E+02 0.233E+03 -.126E+03 0.110E+02 -.343E+02 0.183E+02 -.204E-02 -.824E-03 -.746E-03 0.393E+02 0.469E+01 -.212E+03 -.509E+02 -.285E+01 0.250E+03 0.117E+02 -.184E+01 -.379E+02 0.353E-02 0.516E-02 -.238E-03 -.393E+02 0.469E+01 0.212E+03 0.509E+02 -.285E+01 -.250E+03 -.117E+02 -.184E+01 0.379E+02 -.353E-02 0.516E-02 0.238E-03 -.393E+02 -.469E+01 0.212E+03 0.509E+02 0.285E+01 -.250E+03 -.117E+02 0.184E+01 0.379E+02 -.353E-02 -.516E-02 0.238E-03 0.393E+02 -.469E+01 -.212E+03 -.509E+02 0.285E+01 0.250E+03 0.117E+02 0.184E+01 -.379E+02 0.353E-02 -.516E-02 -.238E-03 -.252E+03 -.483E+02 -.887E+01 0.292E+03 0.544E+02 0.120E+02 -.408E+02 -.600E+01 -.309E+01 -.840E-02 -.394E-02 0.309E-02 0.252E+03 -.483E+02 0.887E+01 -.292E+03 0.544E+02 -.120E+02 0.408E+02 -.600E+01 0.309E+01 0.840E-02 -.394E-02 -.309E-02 0.252E+03 0.483E+02 0.887E+01 -.292E+03 -.544E+02 -.120E+02 0.408E+02 0.600E+01 0.309E+01 0.840E-02 0.394E-02 -.309E-02 -.252E+03 0.483E+02 -.887E+01 0.292E+03 -.544E+02 0.120E+02 -.408E+02 0.600E+01 -.309E+01 -.840E-02 0.394E-02 0.309E-02 -.265E+03 0.181E+02 0.190E+01 0.312E+03 -.186E+02 -.115E+01 -.467E+02 0.515E+00 -.773E+00 0.783E-02 0.640E-02 -.291E-02 0.265E+03 0.181E+02 -.190E+01 -.312E+03 -.186E+02 0.115E+01 0.467E+02 0.515E+00 0.773E+00 -.783E-02 0.640E-02 0.291E-02 0.265E+03 -.181E+02 -.190E+01 -.312E+03 0.186E+02 0.115E+01 0.467E+02 -.515E+00 0.773E+00 -.783E-02 -.640E-02 0.291E-02 -.265E+03 -.181E+02 0.190E+01 0.312E+03 0.186E+02 -.115E+01 -.467E+02 -.515E+00 -.773E+00 0.783E-02 -.640E-02 -.291E-02 -.422E+00 0.425E-05 -.114E+03 -.106E+02 -.338E-11 0.792E+02 0.110E+02 0.000E+00 0.347E+02 0.110E-01 -.108E-05 -.157E-01 0.422E+00 -.425E-05 0.114E+03 0.106E+02 -.322E-11 -.792E+02 -.110E+02 0.000E+00 -.347E+02 -.110E-01 0.108E-05 0.157E-01 0.331E+01 0.434E-05 -.117E+03 -.882E+01 -.113E-11 0.846E+02 0.548E+01 0.000E+00 0.327E+02 0.725E-02 -.240E-06 -.168E-02 -.331E+01 -.434E-05 0.117E+03 0.882E+01 -.252E-11 -.846E+02 -.548E+01 0.000E+00 -.327E+02 -.725E-02 0.240E-06 0.168E-02 0.197E+02 0.562E+02 0.117E+00 -.221E+02 -.240E+02 -.110E+02 0.249E+01 -.321E+02 0.110E+02 0.103E-02 -.139E-01 -.233E-02 -.197E+02 0.562E+02 -.117E+00 0.221E+02 -.240E+02 0.110E+02 -.249E+01 -.321E+02 -.110E+02 -.103E-02 -.139E-01 0.233E-02 -.197E+02 -.562E+02 -.117E+00 0.221E+02 0.240E+02 0.110E+02 -.249E+01 0.321E+02 -.110E+02 -.103E-02 0.139E-01 0.233E-02 0.197E+02 -.562E+02 0.117E+00 -.221E+02 0.240E+02 -.110E+02 0.249E+01 0.321E+02 0.110E+02 0.103E-02 0.139E-01 -.233E-02 0.172E+02 -.108E+03 0.155E+03 -.522E+02 0.100E+03 -.173E+03 0.350E+02 0.741E+01 0.183E+02 -.212E-02 0.275E-02 0.584E-02 -.172E+02 -.108E+03 -.155E+03 0.522E+02 0.100E+03 0.173E+03 -.350E+02 0.741E+01 -.183E+02 0.212E-02 0.275E-02 -.584E-02 -.172E+02 0.108E+03 -.155E+03 0.522E+02 -.100E+03 0.173E+03 -.350E+02 -.741E+01 -.183E+02 0.212E-02 -.275E-02 -.584E-02 0.172E+02 0.108E+03 0.155E+03 -.522E+02 -.100E+03 -.173E+03 0.350E+02 -.741E+01 0.183E+02 -.212E-02 -.275E-02 0.584E-02 0.215E+02 0.145E+03 0.214E+02 -.544E+02 -.136E+03 -.740E+01 0.329E+02 -.862E+01 -.140E+02 0.422E-02 -.730E-03 -.530E-04 -.215E+02 0.145E+03 -.214E+02 0.544E+02 -.136E+03 0.740E+01 -.329E+02 -.862E+01 0.140E+02 -.422E-02 -.729E-03 0.532E-04 -.215E+02 -.145E+03 -.214E+02 0.544E+02 0.136E+03 0.740E+01 -.329E+02 0.862E+01 0.140E+02 -.422E-02 0.730E-03 0.530E-04 0.215E+02 -.145E+03 0.214E+02 -.544E+02 0.136E+03 -.740E+01 0.329E+02 0.862E+01 -.140E+02 0.422E-02 0.729E-03 -.532E-04 -.195E+02 0.380E+02 -.277E+02 0.401E+02 -.159E+02 0.399E+02 -.205E+02 -.221E+02 -.122E+02 0.434E-02 0.764E-02 -.371E-03 0.195E+02 0.380E+02 0.277E+02 -.401E+02 -.159E+02 -.399E+02 0.205E+02 -.221E+02 0.122E+02 -.434E-02 0.764E-02 0.372E-03 0.195E+02 -.380E+02 0.277E+02 -.401E+02 0.159E+02 -.399E+02 0.205E+02 0.221E+02 0.122E+02 -.434E-02 -.764E-02 0.371E-03 -.195E+02 -.380E+02 -.277E+02 0.401E+02 0.159E+02 0.399E+02 -.205E+02 0.221E+02 -.122E+02 0.434E-02 -.764E-02 -.372E-03 0.296E+02 0.170E-04 -.507E+02 -.581E+02 -.555E-11 0.279E+02 0.284E+02 0.000E+00 0.228E+02 0.592E-03 0.104E-06 -.176E-01 -.296E+02 -.170E-04 0.507E+02 0.581E+02 0.377E-11 -.279E+02 -.284E+02 0.000E+00 -.228E+02 -.592E-03 -.104E-06 0.176E-01 -.698E+02 0.840E-08 -.432E+02 0.776E+02 -.100E-11 0.454E+02 -.779E+01 0.000E+00 -.215E+01 0.405E-03 -.319E-06 -.853E-03 0.698E+02 -.840E-08 0.432E+02 -.776E+02 -.343E-12 -.454E+02 0.779E+01 0.000E+00 0.215E+01 -.405E-03 0.319E-06 0.853E-03 0.395E+02 -.360E-06 -.853E+02 -.443E+02 -.107E-12 0.922E+02 0.483E+01 0.000E+00 -.695E+01 0.176E-03 -.103E-06 0.248E-03 -.395E+02 0.360E-06 0.853E+02 0.443E+02 -.192E-12 -.922E+02 -.483E+01 0.000E+00 0.695E+01 -.176E-03 0.103E-06 -.248E-03 -.545E+02 0.401E-05 -.383E+02 0.614E+02 -.829E-12 0.409E+02 -.691E+01 0.000E+00 -.256E+01 -.189E-03 -.240E-07 -.670E-03 0.545E+02 -.401E-05 0.383E+02 -.614E+02 0.340E-12 -.409E+02 0.691E+01 0.000E+00 0.256E+01 0.189E-03 0.240E-07 0.670E-03 0.467E+02 -.128E-06 -.917E+02 -.517E+02 -.152E-12 0.986E+02 0.501E+01 0.212E-21 -.678E+01 0.179E-03 -.481E-07 0.622E-04 -.467E+02 0.128E-06 0.917E+02 0.517E+02 -.254E-12 -.986E+02 -.501E+01 -.212E-21 0.678E+01 -.179E-03 0.481E-07 -.622E-04 -.358E+02 0.282E+02 -.482E+02 0.401E+02 -.302E+02 0.534E+02 -.435E+01 0.197E+01 -.509E+01 0.767E-04 -.644E-03 0.304E-04 0.358E+02 0.282E+02 0.482E+02 -.401E+02 -.302E+02 -.534E+02 0.435E+01 0.197E+01 0.509E+01 -.766E-04 -.643E-03 -.306E-04 0.358E+02 -.282E+02 0.482E+02 -.401E+02 0.302E+02 -.534E+02 0.435E+01 -.197E+01 0.509E+01 -.767E-04 0.644E-03 -.304E-04 -.358E+02 -.282E+02 -.482E+02 0.401E+02 0.302E+02 0.534E+02 -.435E+01 -.197E+01 -.509E+01 0.766E-04 0.643E-03 0.306E-04 0.433E+02 0.661E+02 0.176E+02 -.479E+02 -.722E+02 -.192E+02 0.466E+01 0.607E+01 0.161E+01 0.543E-03 -.460E-03 0.205E-03 -.433E+02 0.661E+02 -.176E+02 0.479E+02 -.722E+02 0.192E+02 -.466E+01 0.607E+01 -.161E+01 -.543E-03 -.459E-03 -.206E-03 -.433E+02 -.661E+02 -.176E+02 0.479E+02 0.722E+02 0.192E+02 -.466E+01 -.607E+01 -.161E+01 -.543E-03 0.460E-03 -.205E-03 0.433E+02 -.661E+02 0.176E+02 -.479E+02 0.722E+02 -.192E+02 0.466E+01 -.607E+01 0.161E+01 0.543E-03 0.459E-03 0.206E-03 -.628E+02 -.191E+02 0.461E+02 0.698E+02 0.188E+02 -.497E+02 -.699E+01 0.322E+00 0.355E+01 0.985E-04 0.507E-03 0.214E-03 0.628E+02 -.191E+02 -.461E+02 -.698E+02 0.188E+02 0.497E+02 0.699E+01 0.322E+00 -.355E+01 -.986E-04 0.507E-03 -.214E-03 0.628E+02 0.191E+02 -.461E+02 -.698E+02 -.188E+02 0.497E+02 0.699E+01 -.322E+00 -.355E+01 -.985E-04 -.507E-03 -.214E-03 -.628E+02 0.191E+02 0.461E+02 0.698E+02 -.188E+02 -.497E+02 -.699E+01 -.322E+00 0.355E+01 0.986E-04 -.507E-03 0.214E-03 -.188E+02 -.468E+02 -.231E+02 0.200E+02 0.505E+02 0.300E+02 -.123E+01 -.368E+01 -.686E+01 -.432E-03 0.400E-03 0.455E-03 0.188E+02 -.468E+02 0.231E+02 -.200E+02 0.505E+02 -.300E+02 0.123E+01 -.368E+01 0.686E+01 0.432E-03 0.400E-03 -.455E-03 0.188E+02 0.468E+02 0.231E+02 -.200E+02 -.505E+02 -.300E+02 0.123E+01 0.368E+01 0.686E+01 0.432E-03 -.400E-03 -.455E-03 -.188E+02 0.468E+02 -.231E+02 0.200E+02 -.505E+02 0.300E+02 -.123E+01 0.368E+01 -.686E+01 -.432E-03 -.400E-03 0.455E-03 -.331E+02 0.153E+02 0.586E+02 0.362E+02 -.126E+02 -.656E+02 -.310E+01 -.268E+01 0.697E+01 0.250E-03 0.324E-03 0.278E-03 0.331E+02 0.153E+02 -.586E+02 -.362E+02 -.126E+02 0.656E+02 0.310E+01 -.268E+01 -.697E+01 -.250E-03 0.324E-03 -.278E-03 0.331E+02 -.153E+02 -.586E+02 -.362E+02 0.126E+02 0.656E+02 0.310E+01 0.268E+01 -.697E+01 -.250E-03 -.324E-03 -.278E-03 -.331E+02 -.153E+02 0.586E+02 0.362E+02 0.126E+02 -.656E+02 -.310E+01 0.268E+01 0.697E+01 0.250E-03 -.324E-03 0.278E-03 -.423E+02 0.681E+02 -.120E+02 0.469E+02 -.741E+02 0.148E+02 -.460E+01 0.599E+01 -.279E+01 0.390E-03 -.350E-04 0.201E-04 0.423E+02 0.681E+02 0.120E+02 -.469E+02 -.741E+02 -.148E+02 0.460E+01 0.599E+01 0.279E+01 -.390E-03 -.351E-04 -.201E-04 0.423E+02 -.681E+02 0.120E+02 -.469E+02 0.741E+02 -.148E+02 0.460E+01 -.599E+01 0.279E+01 -.390E-03 0.350E-04 -.201E-04 -.423E+02 -.681E+02 -.120E+02 0.469E+02 0.741E+02 0.148E+02 -.460E+01 -.599E+01 -.279E+01 0.390E-03 0.351E-04 0.201E-04 -.167E+01 0.806E+02 -.497E+01 0.226E+01 -.883E+02 0.462E+01 -.624E+00 0.763E+01 0.317E+00 0.379E-03 0.560E-04 0.910E-04 0.167E+01 0.806E+02 0.497E+01 -.226E+01 -.883E+02 -.462E+01 0.624E+00 0.763E+01 -.317E+00 -.379E-03 0.561E-04 -.910E-04 0.167E+01 -.806E+02 0.497E+01 -.226E+01 0.883E+02 -.462E+01 0.624E+00 -.763E+01 -.317E+00 -.379E-03 -.560E-04 -.910E-04 -.167E+01 -.806E+02 -.497E+01 0.226E+01 0.883E+02 0.462E+01 -.624E+00 -.763E+01 0.317E+00 0.379E-03 -.561E-04 0.910E-04 0.429E+02 -.968E+01 0.219E+02 -.494E+02 0.113E+02 -.259E+02 0.647E+01 -.168E+01 0.395E+01 0.450E-03 0.544E-03 -.164E-03 -.429E+02 -.968E+01 -.219E+02 0.494E+02 0.113E+02 0.259E+02 -.647E+01 -.168E+01 -.395E+01 -.450E-03 0.545E-03 0.164E-03 -.429E+02 0.968E+01 -.219E+02 0.494E+02 -.113E+02 0.259E+02 -.647E+01 0.168E+01 -.395E+01 -.450E-03 -.544E-03 0.164E-03 0.429E+02 0.968E+01 0.219E+02 -.494E+02 -.113E+02 -.259E+02 0.647E+01 0.168E+01 0.395E+01 0.450E-03 -.545E-03 -.164E-03 -.595E+02 0.528E-05 0.175E+02 0.664E+02 -.756E-12 -.201E+02 -.698E+01 0.000E+00 0.259E+01 -.140E-02 0.140E-06 -.601E-03 0.595E+02 -.528E-05 -.175E+02 -.664E+02 0.527E-12 0.201E+02 0.698E+01 0.000E+00 -.259E+01 0.140E-02 -.140E-06 0.601E-03 0.133E+02 0.117E-05 -.798E+02 -.137E+02 -.594E-12 0.879E+02 0.430E+00 0.000E+00 -.810E+01 -.148E-03 0.415E-08 0.166E-03 -.133E+02 -.117E-05 0.798E+02 0.137E+02 0.253E-12 -.879E+02 -.430E+00 0.000E+00 0.810E+01 0.148E-03 -.415E-08 -.166E-03 ----------------------------------------------------------------------------------------------- -.183E-09 -.145E-09 0.194E-09 0.522E-12 0.849E-13 -.270E-12 0.488E-13 0.711E-14 -.178E-13 0.212E-10 0.258E-10 -.148E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34582 0.00000 3.86348 0.005229 -0.000000 0.010885 5.47693 0.00000 5.51961 -0.005229 -0.000000 -0.010885 2.97536 0.00000 8.95410 0.003185 -0.000000 0.002696 15.84739 0.00000 0.42898 -0.003185 -0.000000 -0.002696 22.79623 4.93287 7.87189 -0.001854 0.005697 0.001433 15.69407 4.93287 1.43675 0.001854 0.005697 -0.001433 5.86029 3.09236 1.47397 0.001854 -0.005697 -0.001433 12.96246 3.09236 7.90911 -0.001854 -0.005697 0.001433 9.41138 0.00000 4.69154 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.49449 4.01262 4.71015 -0.000000 -0.000000 -0.000000 14.32826 4.01262 4.67293 -0.000000 -0.000000 -0.000000 19.45462 3.99460 2.21629 0.016272 -0.000041 0.003897 19.03568 3.99460 7.09234 -0.016272 -0.000041 -0.003897 9.20191 4.03064 7.12956 -0.016272 0.000041 -0.003897 9.62085 4.03064 2.25352 0.016272 0.000041 0.003897 21.11953 5.31845 4.81458 0.000736 -0.008698 0.000558 17.37077 5.31845 4.49405 -0.000736 -0.008698 -0.000558 7.53700 2.70678 4.53128 -0.000736 0.008698 -0.000558 11.28576 2.70678 4.85180 0.000736 0.008698 0.000558 16.89046 2.73240 9.23030 0.009206 0.001568 -0.002814 21.59984 2.73240 0.07833 -0.009206 0.001568 0.002814 11.76606 5.29284 0.11555 -0.009206 -0.001568 0.002814 7.05669 5.29284 9.26753 0.009206 -0.001568 -0.002814 3.74975 0.00000 2.72596 0.003477 -0.000000 -0.006347 15.07300 0.00000 6.65712 -0.003477 -0.000000 0.006347 2.13992 0.00000 5.96302 -0.002415 -0.000000 -0.010154 16.68284 0.00000 3.42007 0.002415 -0.000000 0.010154 23.15700 6.25327 1.15997 -0.004085 -0.004557 0.005417 15.33330 6.25327 8.14866 0.004085 -0.004557 -0.005417 5.49952 1.77196 8.18589 0.004085 0.004557 -0.005417 13.32323 1.77196 1.19719 -0.004085 0.004557 0.005417 20.27807 3.84358 8.66714 0.000569 -0.005356 -0.004622 18.21223 3.84358 0.64149 -0.000569 -0.005356 0.004622 8.37845 4.18166 0.67871 -0.000569 0.005356 0.004622 10.44430 4.18166 8.70437 0.000569 0.005356 -0.004622 20.67557 4.18290 3.96358 -0.010929 -0.008927 -0.014279 17.81473 4.18290 5.34505 0.010929 -0.008927 0.014279 7.98096 3.84233 5.38227 0.010929 0.008927 0.014279 10.84179 3.84233 4.00081 -0.010929 0.008927 -0.014279 20.55518 5.18094 6.16838 0.003381 0.013698 0.006751 17.93512 5.18094 3.14026 -0.003381 0.013698 -0.006751 8.10135 2.84430 3.17748 -0.003381 -0.013698 -0.006751 10.72140 2.84430 6.20560 0.003381 -0.013698 0.006751 20.68561 6.61115 4.18476 0.002642 -0.013924 0.002617 17.80469 6.61115 5.12387 -0.002642 -0.013924 -0.002617 7.97091 1.41409 5.16109 -0.002642 0.013924 -0.002617 10.85184 1.41409 4.22199 0.002642 0.013924 0.002617 20.25253 1.43288 9.00318 0.001780 0.004486 -0.002083 18.23777 1.43288 0.30545 -0.001780 0.004486 0.002083 8.40400 6.59236 0.34267 -0.001780 -0.004486 0.002083 10.41876 6.59236 9.04041 0.001780 -0.004486 -0.002083 21.07442 2.96029 1.46528 0.007509 -0.002659 0.003250 17.41588 2.96029 7.84336 -0.007509 -0.002659 -0.003250 7.58211 5.06494 7.88058 -0.007509 0.002659 -0.003250 11.24065 5.06494 1.50250 0.007509 0.002659 0.003250 22.60583 5.36790 4.89388 0.012456 0.010787 0.003446 15.88447 5.36790 4.41475 -0.012456 0.010787 -0.003446 6.05070 2.65733 4.45197 -0.012456 -0.010787 -0.003446 12.77206 2.65733 4.93111 0.012456 -0.010787 0.003446 3.40490 2.70961 0.17104 0.000334 -0.016125 -0.000533 15.41786 2.70961 9.21205 -0.000334 -0.016125 0.000533 25.25163 5.31562 9.17482 -0.000334 0.016125 0.000533 13.23867 5.31562 0.13381 0.000334 0.016125 -0.000533 0.56091 0.00000 2.01097 0.002940 -0.000000 -0.002699 18.26185 0.00000 7.37211 -0.002940 -0.000000 0.002699 9.97029 0.00000 6.64904 -0.015244 -0.000000 -0.021963 8.85247 0.00000 2.73404 0.015244 -0.000000 0.021963 3.63197 2.74707 6.11648 -0.000217 0.025485 -0.007748 15.19078 2.74707 3.26660 0.000217 0.025485 0.007748 25.02456 5.27817 3.22938 0.000217 -0.025485 0.007748 13.46574 5.27817 6.07925 -0.000217 -0.025485 -0.007748 20.17571 5.81875 1.56348 0.005901 0.023616 -0.011232 18.31458 5.81875 7.74515 -0.005901 0.023616 0.011232 8.48081 2.20649 7.78237 -0.005901 -0.023616 0.011232 10.34194 2.20649 1.60071 0.005901 -0.023616 -0.011232 19.81879 2.40074 6.02802 -0.010530 -0.004154 0.000425 18.67151 2.40074 3.28061 0.010530 -0.004154 -0.000425 8.83774 5.62450 3.31784 0.010530 0.004154 -0.000425 9.98501 5.62450 6.06524 -0.010530 0.004154 0.000425 3.57381 3.00502 3.20476 0.003782 -0.007069 0.005916 15.24895 3.00502 6.17832 -0.003782 -0.007069 -0.005916 25.08272 5.02022 6.14110 -0.003782 0.007069 -0.005916 13.40758 5.02022 3.16753 0.003782 0.007069 0.005916 12.30454 0.00000 7.82946 -0.003101 -0.000000 0.007440 6.51821 0.00000 1.55362 0.003101 -0.000000 -0.007440 1.50166 0.00000 2.29194 -0.011597 -0.000000 0.009166 17.32109 0.00000 7.09115 0.011597 -0.000000 -0.009166 0.01994 0.00000 2.81701 0.008516 -0.000000 -0.001202 18.80281 0.00000 6.56607 -0.008516 -0.000000 0.001202 10.90162 0.00000 7.01090 -0.023296 -0.000000 0.009944 7.92113 0.00000 2.37218 0.023296 -0.000000 -0.009944 9.39768 0.00000 7.43431 0.017646 -0.000000 0.003774 9.42507 0.00000 1.94877 -0.017646 -0.000000 -0.003774 4.25461 2.44013 6.84728 -0.004930 -0.000823 0.004965 14.56815 2.44013 2.53580 0.004930 -0.000823 -0.004965 24.40192 5.58511 2.49857 0.004930 0.000823 -0.004965 14.08838 5.58511 6.81006 -0.004930 0.000823 0.004965 3.05588 1.96949 5.92173 0.002545 -0.006274 0.000659 15.76687 1.96949 3.46135 -0.002545 -0.006274 -0.000659 25.60064 6.05575 3.42413 -0.002545 0.006274 -0.000659 12.88966 6.05575 5.88450 0.002545 0.006274 0.000659 21.06750 5.78196 1.13803 -0.002009 -0.005604 -0.010898 17.42280 5.78196 8.17060 0.002009 -0.005604 0.010898 7.58902 2.24328 8.20783 0.002009 0.005604 0.010898 11.23373 2.24328 1.17526 -0.002009 0.005604 -0.010898 20.35182 6.27615 2.42093 -0.002539 -0.009566 -0.002350 18.13848 6.27615 6.88771 0.002539 -0.009566 0.002350 8.30471 1.74908 6.92493 0.002539 0.009566 0.002350 10.51804 1.74908 2.45815 -0.002539 0.009566 -0.002350 20.21562 2.71598 5.18462 -0.000112 -0.003009 -0.005868 18.27468 2.71598 4.12401 0.000112 -0.003009 0.005868 8.44091 5.30925 4.16124 0.000112 0.003009 0.005868 10.38185 5.30925 5.22185 -0.000112 0.003009 -0.005868 20.39568 1.67535 6.35380 0.005232 0.005244 0.012475 18.09462 1.67535 2.95483 -0.005232 0.005244 -0.012475 8.26084 6.34988 2.99206 -0.005232 -0.005244 -0.012475 10.56191 6.34988 6.39103 0.005232 -0.005244 0.012475 3.64643 2.01830 3.15790 -0.011102 0.010550 -0.013713 15.17632 2.01830 6.22518 0.011102 0.010550 0.013713 25.01009 6.00694 6.18796 0.011102 -0.010550 0.013713 13.48021 6.00694 3.12068 -0.011102 -0.010550 -0.013713 22.41239 3.20662 2.62407 0.010342 -0.012046 0.006810 16.07791 3.20662 6.68456 -0.010342 -0.012046 -0.006810 6.24414 4.81861 6.72179 -0.010342 0.012046 -0.006810 12.57861 4.81861 2.66129 0.010342 0.012046 0.006810 13.24713 0.00000 7.51403 -0.002402 -0.000000 0.001499 5.57563 0.00000 1.86906 0.002402 -0.000000 -0.001499 12.28354 0.00000 8.81087 0.004383 -0.000000 0.004454 6.53922 0.00000 0.57222 -0.004383 -0.000000 -0.004454 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3147475783 eV energy without entropy= -689.3147475783 energy(sigma->0) = -689.31474758 d Force = 0.4144962E-03[ 0.313E-03, 0.516E-03] d Energy = 0.4224431E-03-0.795E-05 d Force = 0.8960405E+00[ 0.895E+00, 0.897E+00] d Ewald = 0.1042990E+01-0.147E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000422 1 .order -0.000421 -0.000524 -0.000318 (g-gl).g = 0.107E-02 g.g = 0.262E-02 gl.gl = 0.324E-02 g(Force) = 0.259E-02 g(Stress)= 0.294E-04 ortho = 0.200E-04 gamma = 0.33064 trial = 0.19949 opt step = 0.50756 (harmonic = 0.50756) maximal distance =0.00231798 next E = -689.314991 (d E = -0.00067) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6817402E-03 (-0.1044770E-01) number of electron 560.0000002 magnetization augmentation part 35.1303426 magnetization free energy = -0.676717926930E+03 energy without entropy= -0.676717926930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1962504E-03 (-0.2510978E-03) number of electron 560.0000002 magnetization augmentation part 35.1321591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0300 1.0300 free energy = -0.676718123181E+03 energy without entropy= -0.676718123181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2166393E-04 (-0.7871110E-05) number of electron 560.0000002 magnetization augmentation part 35.1323300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4439 1.0859 1.8019 free energy = -0.676718101517E+03 energy without entropy= -0.676718101517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1499902E-05 (-0.3525290E-05) number of electron 560.0000002 magnetization augmentation part 35.1323300 magnetization free energy = -0.676718100017E+03 energy without entropy= -0.676718100017E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3696 2 -35.3696 3 -34.8589 4 -34.8589 5 -34.8092 6 -34.8092 7 -34.8092 8 -34.8092 9 -38.9927 10 -38.7668 11 -38.8940 12 -38.8940 13 -38.8500 14 -38.8500 15 -38.8500 16 -38.8500 17 -95.1128 18 -95.1128 19 -95.1128 20 -95.1128 21 -94.6034 22 -94.6034 23 -94.6034 24 -94.6034 25 -93.7715 26 -93.7715 27 -93.5310 28 -93.5310 29 -93.1147 30 -93.1147 31 -93.1147 32 -93.1147 33 -74.2108 34 -74.2108 35 -74.2108 36 -74.2108 37 -74.6666 38 -74.6666 39 -74.6666 40 -74.6666 41 -74.5583 42 -74.5583 43 -74.5583 44 -74.5583 45 -74.8059 46 -74.8059 47 -74.8059 48 -74.8059 49 -74.2277 50 -74.2277 51 -74.2277 52 -74.2277 53 -74.3000 54 -74.3000 55 -74.3000 56 -74.3000 57 -74.6896 58 -74.6896 59 -74.6896 60 -74.6896 61 -73.9564 62 -73.9564 63 -73.9564 64 -73.9564 65 -75.0062 66 -75.0062 67 -74.7755 68 -74.7755 69 -75.0695 70 -75.0695 71 -75.0695 72 -75.0695 73 -74.6802 74 -74.6802 75 -74.6802 76 -74.6802 77 -75.1048 78 -75.1048 79 -75.1048 80 -75.1048 81 -74.9278 82 -74.9278 83 -74.9278 84 -74.9278 85 -75.0298 86 -75.0298 87 -38.5467 88 -38.5467 89 -38.9778 90 -38.9778 91 -37.9283 92 -37.9283 93 -38.8409 94 -38.8409 95 -38.1368 96 -38.1367 97 -38.1368 98 -38.1367 99 -38.6558 100 -38.6559 101 -38.6558 102 -38.6559 103 -38.0678 104 -38.0678 105 -38.0678 106 -38.0678 107 -38.3279 108 -38.3279 109 -38.3279 110 -38.3279 111 -38.6568 112 -38.6568 113 -38.6568 114 -38.6568 115 -38.6634 116 -38.6634 117 -38.6634 118 -38.6634 119 -38.4274 120 -38.4274 121 -38.4274 122 -38.4274 123 -38.1668 124 -38.1668 125 -38.1668 126 -38.1668 127 -38.4982 128 -38.4982 129 -38.6964 130 -38.6964 E-fermi : -0.0507 XC(G=0): -8.6463 alpha+bet : -7.8954 Fermi energy: -0.0506710214 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0918 2.00000 2 -28.0918 2.00000 3 -27.6049 2.00000 4 -27.6047 2.00000 5 -27.5484 2.00000 6 -27.5483 2.00000 7 -27.5416 2.00000 8 -27.5416 2.00000 9 -23.5690 2.00000 10 -23.5589 2.00000 11 -23.4943 2.00000 12 -23.4907 2.00000 13 -23.0406 2.00000 14 -23.0356 2.00000 15 -22.9837 2.00000 16 -22.9791 2.00000 17 -19.9247 2.00000 18 -19.9024 2.00000 19 -19.8402 2.00000 20 -19.8278 2.00000 21 -19.7929 2.00000 22 -19.7922 2.00000 23 -19.7686 2.00000 24 -19.7207 2.00000 25 -19.6821 2.00000 26 -19.6813 2.00000 27 -19.6751 2.00000 28 -19.6311 2.00000 29 -19.6251 2.00000 30 -19.6160 2.00000 31 -19.5768 2.00000 32 -19.5761 2.00000 33 -19.5590 2.00000 34 -19.5510 2.00000 35 -19.5391 2.00000 36 -19.5092 2.00000 37 -19.3673 2.00000 38 -19.3478 2.00000 39 -19.3136 2.00000 40 -19.3077 2.00000 41 -19.2979 2.00000 42 -19.2942 2.00000 43 -19.2503 2.00000 44 -19.2395 2.00000 45 -19.2382 2.00000 46 -19.2349 2.00000 47 -19.2040 2.00000 48 -19.1859 2.00000 49 -19.1589 2.00000 50 -19.1439 2.00000 51 -18.8969 2.00000 52 -18.8534 2.00000 53 -18.8338 2.00000 54 -18.8160 2.00000 55 -18.8059 2.00000 56 -18.7906 2.00000 57 -18.7670 2.00000 58 -18.7661 2.00000 59 -18.7418 2.00000 60 -18.7285 2.00000 61 -18.6882 2.00000 62 -18.6728 2.00000 63 -13.4414 2.00000 64 -13.4403 2.00000 65 -13.1391 2.00000 66 -13.1364 2.00000 67 -12.8900 2.00000 68 -12.8868 2.00000 69 -12.7483 2.00000 70 -12.7458 2.00000 71 -11.6146 2.00000 72 -11.6142 2.00000 73 -11.5919 2.00000 74 -11.5895 2.00000 75 -11.5538 2.00000 76 -11.5536 2.00000 77 -11.1641 2.00000 78 -11.1566 2.00000 79 -11.1426 2.00000 80 -11.1361 2.00000 81 -11.1220 2.00000 82 -11.1191 2.00000 83 -11.1120 2.00000 84 -11.1026 2.00000 85 -11.0919 2.00000 86 -11.0866 2.00000 87 -11.0700 2.00000 88 -11.0666 2.00000 89 -11.0440 2.00000 90 -11.0409 2.00000 91 -11.0406 2.00000 92 -11.0383 2.00000 93 -11.0294 2.00000 94 -11.0277 2.00000 95 -9.5889 2.00000 96 -9.4031 2.00000 97 -9.3524 2.00000 98 -9.1773 2.00000 99 -8.9718 2.00000 100 -8.7370 2.00000 101 -8.7311 2.00000 102 -8.6104 2.00000 103 -8.0734 2.00000 104 -7.9884 2.00000 105 -7.7868 2.00000 106 -7.7585 2.00000 107 -7.7467 2.00000 108 -7.7425 2.00000 109 -7.6850 2.00000 110 -7.6687 2.00000 111 -7.5695 2.00000 112 -7.5602 2.00000 113 -7.5149 2.00000 114 -7.5073 2.00000 115 -7.4808 2.00000 116 -7.4689 2.00000 117 -7.4337 2.00000 118 -7.4246 2.00000 119 -7.3910 2.00000 120 -7.2841 2.00000 121 -7.2753 2.00000 122 -7.2379 2.00000 123 -7.1692 2.00000 124 -7.1298 2.00000 125 -7.0667 2.00000 126 -7.0148 2.00000 127 -6.9921 2.00000 128 -6.8341 2.00000 129 -6.8338 2.00000 130 -6.7371 2.00000 131 -6.6903 2.00000 132 -6.6723 2.00000 133 -6.6623 2.00000 134 -6.6111 2.00000 135 -6.5725 2.00000 136 -6.5589 2.00000 137 -6.4135 2.00000 138 -6.3503 2.00000 139 -6.2628 2.00000 140 -6.2556 2.00000 141 -6.2344 2.00000 142 -6.1110 2.00000 143 -6.1074 2.00000 144 -6.1041 2.00000 145 -5.8915 2.00000 146 -5.8812 2.00000 147 -5.7067 2.00000 148 -5.6691 2.00000 149 -5.4282 2.00000 150 -5.3819 2.00000 151 -5.2173 2.00000 152 -5.1815 2.00000 153 -5.0116 2.00000 154 -4.9402 2.00000 155 -4.9334 2.00000 156 -4.8041 2.00000 157 -4.8028 2.00000 158 -4.7579 2.00000 159 -4.6501 2.00000 160 -4.6417 2.00000 161 -4.6180 2.00000 162 -4.5532 2.00000 163 -4.5056 2.00000 164 -4.4767 2.00000 165 -4.3553 2.00000 166 -4.3395 2.00000 167 -4.1528 2.00000 168 -4.1338 2.00000 169 -3.8941 2.00000 170 -3.8029 2.00000 171 -3.7889 2.00000 172 -3.7805 2.00000 173 -3.6931 2.00000 174 -3.6690 2.00000 175 -3.6024 2.00000 176 -3.5433 2.00000 177 -3.4917 2.00000 178 -3.4578 2.00000 179 -3.4552 2.00000 180 -3.3896 2.00000 181 -3.3314 2.00000 182 -3.2816 2.00000 183 -3.2674 2.00000 184 -3.2377 2.00000 185 -3.2279 2.00000 186 -3.2175 2.00000 187 -3.1802 2.00000 188 -3.1672 2.00000 189 -3.0927 2.00000 190 -3.0919 2.00000 191 -3.0891 2.00000 192 -3.0136 2.00000 193 -2.9477 2.00000 194 -2.9429 2.00000 195 -2.8765 2.00000 196 -2.8474 2.00000 197 -2.8328 2.00000 198 -2.8094 2.00000 199 -2.7713 2.00000 200 -2.7401 2.00000 201 -2.7306 2.00000 202 -2.7062 2.00000 203 -2.5570 2.00000 204 -2.5114 2.00000 205 -2.5105 2.00000 206 -2.4792 2.00000 207 -2.4765 2.00000 208 -2.4633 2.00000 209 -2.3731 2.00000 210 -2.3399 2.00000 211 -2.3324 2.00000 212 -2.3243 2.00000 213 -2.2764 2.00000 214 -2.2468 2.00000 215 -2.2384 2.00000 216 -2.2022 2.00000 217 -2.1497 2.00000 218 -2.1073 2.00000 219 -1.9934 2.00000 220 -1.9667 2.00000 221 -1.9428 2.00000 222 -1.8927 2.00000 223 -1.8116 2.00000 224 -1.8114 2.00000 225 -1.7850 2.00000 226 -1.7809 2.00000 227 -1.7473 2.00000 228 -1.6520 2.00000 229 -1.6404 2.00000 230 -1.6334 2.00000 231 -1.5688 2.00000 232 -1.5682 2.00000 233 -1.5378 2.00000 234 -1.5206 2.00000 235 -1.4297 2.00000 236 -1.4228 2.00000 237 -1.3993 2.00000 238 -1.3870 2.00000 239 -1.3628 2.00000 240 -1.3388 2.00000 241 -1.3253 2.00000 242 -1.3049 2.00000 243 -1.2950 2.00000 244 -1.2863 2.00000 245 -1.2366 2.00000 246 -1.2287 2.00000 247 -1.2152 2.00000 248 -1.1900 2.00000 249 -1.1654 2.00000 250 -1.1436 2.00000 251 -1.0957 2.00000 252 -1.0707 2.00000 253 -1.0694 2.00000 254 -1.0655 2.00000 255 -1.0272 2.00000 256 -0.9854 2.00000 257 -0.9719 2.00000 258 -0.9323 2.00000 259 -0.9269 2.00000 260 -0.9106 2.00000 261 -0.8871 2.00000 262 -0.8858 2.00000 263 -0.8772 2.00000 264 -0.8686 2.00000 265 -0.8394 2.00000 266 -0.8286 2.00000 267 -0.7663 2.00000 268 -0.7264 2.00000 269 -0.7007 2.00000 270 -0.6526 2.00000 271 -0.6377 2.00000 272 -0.6307 2.00000 273 -0.6130 2.00000 274 -0.6049 2.00000 275 -0.5679 2.00000 276 -0.5447 2.00000 277 -0.4625 2.00000 278 -0.4614 2.00000 279 -0.3604 2.00000 280 -0.3245 2.00000 281 4.6511 0.00000 282 5.7700 0.00000 283 5.9358 0.00000 284 6.3779 0.00000 285 6.4057 0.00000 286 6.5406 0.00000 287 6.5436 0.00000 288 6.6694 0.00000 289 6.8401 0.00000 290 6.8845 0.00000 291 7.0860 0.00000 292 7.1366 0.00000 293 7.1820 0.00000 294 7.2434 0.00000 295 7.2788 0.00000 296 7.3231 0.00000 297 7.3671 0.00000 298 7.3952 0.00000 299 7.6448 0.00000 300 7.6998 0.00000 301 7.7277 0.00000 302 7.7376 0.00000 303 7.7395 0.00000 304 7.7657 0.00000 305 7.7937 0.00000 306 7.8564 0.00000 307 7.8866 0.00000 308 7.9147 0.00000 309 7.9200 0.00000 310 7.9485 0.00000 311 7.9668 0.00000 312 7.9815 0.00000 313 8.0065 0.00000 314 8.0554 0.00000 315 8.1049 0.00000 316 8.1163 0.00000 317 8.1251 0.00000 318 8.1727 0.00000 319 8.1911 0.00000 320 8.2035 0.00000 321 8.2523 0.00000 322 8.2895 0.00000 323 8.3122 0.00000 324 8.4262 0.00000 325 8.4307 0.00000 326 8.4395 0.00000 327 8.4426 0.00000 328 8.4486 0.00000 329 8.5328 0.00000 330 8.5571 0.00000 331 8.6332 0.00000 332 8.6355 0.00000 333 8.6438 0.00000 334 8.6976 0.00000 335 8.7133 0.00000 336 8.7832 0.00000 337 8.8219 0.00000 338 8.8413 0.00000 339 8.9124 0.00000 340 8.9314 0.00000 341 8.9402 0.00000 342 8.9712 0.00000 343 9.0187 0.00000 344 9.0339 0.00000 345 9.0428 0.00000 346 9.1279 0.00000 347 9.1345 0.00000 348 9.1441 0.00000 349 9.1723 0.00000 350 9.1801 0.00000 351 9.2177 0.00000 352 9.2416 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0918 2.00000 2 -28.0918 2.00000 3 -27.6048 2.00000 4 -27.6048 2.00000 5 -27.5484 2.00000 6 -27.5484 2.00000 7 -27.5416 2.00000 8 -27.5416 2.00000 9 -23.5682 2.00000 10 -23.5597 2.00000 11 -23.4951 2.00000 12 -23.4899 2.00000 13 -23.0412 2.00000 14 -23.0350 2.00000 15 -22.9830 2.00000 16 -22.9798 2.00000 17 -19.9202 2.00000 18 -19.9078 2.00000 19 -19.8374 2.00000 20 -19.8266 2.00000 21 -19.7945 2.00000 22 -19.7933 2.00000 23 -19.7670 2.00000 24 -19.7284 2.00000 25 -19.6835 2.00000 26 -19.6786 2.00000 27 -19.6673 2.00000 28 -19.6314 2.00000 29 -19.6222 2.00000 30 -19.6213 2.00000 31 -19.5835 2.00000 32 -19.5759 2.00000 33 -19.5539 2.00000 34 -19.5502 2.00000 35 -19.5406 2.00000 36 -19.5084 2.00000 37 -19.3665 2.00000 38 -19.3483 2.00000 39 -19.3154 2.00000 40 -19.3036 2.00000 41 -19.2985 2.00000 42 -19.2960 2.00000 43 -19.2465 2.00000 44 -19.2447 2.00000 45 -19.2404 2.00000 46 -19.2350 2.00000 47 -19.1960 2.00000 48 -19.1896 2.00000 49 -19.1553 2.00000 50 -19.1482 2.00000 51 -18.8968 2.00000 52 -18.8539 2.00000 53 -18.8337 2.00000 54 -18.8167 2.00000 55 -18.8059 2.00000 56 -18.7898 2.00000 57 -18.7664 2.00000 58 -18.7660 2.00000 59 -18.7418 2.00000 60 -18.7289 2.00000 61 -18.6887 2.00000 62 -18.6726 2.00000 63 -13.4412 2.00000 64 -13.4405 2.00000 65 -13.1393 2.00000 66 -13.1361 2.00000 67 -12.8887 2.00000 68 -12.8882 2.00000 69 -12.7472 2.00000 70 -12.7466 2.00000 71 -11.6148 2.00000 72 -11.6143 2.00000 73 -11.5911 2.00000 74 -11.5902 2.00000 75 -11.5537 2.00000 76 -11.5536 2.00000 77 -11.1610 2.00000 78 -11.1608 2.00000 79 -11.1404 2.00000 80 -11.1401 2.00000 81 -11.1158 2.00000 82 -11.1150 2.00000 83 -11.1130 2.00000 84 -11.1119 2.00000 85 -11.0877 2.00000 86 -11.0875 2.00000 87 -11.0685 2.00000 88 -11.0685 2.00000 89 -11.0430 2.00000 90 -11.0427 2.00000 91 -11.0396 2.00000 92 -11.0395 2.00000 93 -11.0284 2.00000 94 -11.0283 2.00000 95 -9.5831 2.00000 96 -9.4123 2.00000 97 -9.3478 2.00000 98 -9.1898 2.00000 99 -8.9340 2.00000 100 -8.7815 2.00000 101 -8.7233 2.00000 102 -8.6024 2.00000 103 -8.0477 2.00000 104 -8.0155 2.00000 105 -7.7964 2.00000 106 -7.7637 2.00000 107 -7.7358 2.00000 108 -7.7112 2.00000 109 -7.6968 2.00000 110 -7.6378 2.00000 111 -7.6128 2.00000 112 -7.5547 2.00000 113 -7.5448 2.00000 114 -7.5259 2.00000 115 -7.4732 2.00000 116 -7.4396 2.00000 117 -7.4223 2.00000 118 -7.4054 2.00000 119 -7.3782 2.00000 120 -7.3232 2.00000 121 -7.2681 2.00000 122 -7.2132 2.00000 123 -7.1794 2.00000 124 -7.1464 2.00000 125 -7.0525 2.00000 126 -7.0156 2.00000 127 -6.9667 2.00000 128 -6.9617 2.00000 129 -6.7857 2.00000 130 -6.7314 2.00000 131 -6.6725 2.00000 132 -6.6690 2.00000 133 -6.6408 2.00000 134 -6.6066 2.00000 135 -6.5703 2.00000 136 -6.5554 2.00000 137 -6.4348 2.00000 138 -6.3418 2.00000 139 -6.2698 2.00000 140 -6.2491 2.00000 141 -6.2451 2.00000 142 -6.1123 2.00000 143 -6.1072 2.00000 144 -6.1026 2.00000 145 -5.9000 2.00000 146 -5.8738 2.00000 147 -5.6989 2.00000 148 -5.6753 2.00000 149 -5.4115 2.00000 150 -5.3927 2.00000 151 -5.2421 2.00000 152 -5.1798 2.00000 153 -4.9933 2.00000 154 -4.9696 2.00000 155 -4.8620 2.00000 156 -4.8201 2.00000 157 -4.7581 2.00000 158 -4.7331 2.00000 159 -4.7180 2.00000 160 -4.6539 2.00000 161 -4.6348 2.00000 162 -4.5510 2.00000 163 -4.4867 2.00000 164 -4.4823 2.00000 165 -4.3602 2.00000 166 -4.3514 2.00000 167 -4.1597 2.00000 168 -4.1298 2.00000 169 -3.9088 2.00000 170 -3.8122 2.00000 171 -3.7782 2.00000 172 -3.7670 2.00000 173 -3.6844 2.00000 174 -3.6763 2.00000 175 -3.6092 2.00000 176 -3.5651 2.00000 177 -3.4756 2.00000 178 -3.4733 2.00000 179 -3.4517 2.00000 180 -3.4046 2.00000 181 -3.3265 2.00000 182 -3.2867 2.00000 183 -3.2600 2.00000 184 -3.2419 2.00000 185 -3.1950 2.00000 186 -3.1903 2.00000 187 -3.1697 2.00000 188 -3.1409 2.00000 189 -3.1408 2.00000 190 -3.0971 2.00000 191 -3.0725 2.00000 192 -3.0087 2.00000 193 -2.9593 2.00000 194 -2.9383 2.00000 195 -2.9219 2.00000 196 -2.8493 2.00000 197 -2.8314 2.00000 198 -2.7823 2.00000 199 -2.7527 2.00000 200 -2.7467 2.00000 201 -2.7413 2.00000 202 -2.6899 2.00000 203 -2.5263 2.00000 204 -2.5154 2.00000 205 -2.5075 2.00000 206 -2.4951 2.00000 207 -2.4748 2.00000 208 -2.4708 2.00000 209 -2.3844 2.00000 210 -2.3479 2.00000 211 -2.3222 2.00000 212 -2.3191 2.00000 213 -2.2717 2.00000 214 -2.2476 2.00000 215 -2.2407 2.00000 216 -2.2058 2.00000 217 -2.1412 2.00000 218 -2.1161 2.00000 219 -1.9797 2.00000 220 -1.9669 2.00000 221 -1.9480 2.00000 222 -1.9473 2.00000 223 -1.8267 2.00000 224 -1.8080 2.00000 225 -1.7735 2.00000 226 -1.7575 2.00000 227 -1.7052 2.00000 228 -1.6798 2.00000 229 -1.6465 2.00000 230 -1.6417 2.00000 231 -1.5603 2.00000 232 -1.5557 2.00000 233 -1.5506 2.00000 234 -1.4918 2.00000 235 -1.4700 2.00000 236 -1.4041 2.00000 237 -1.4014 2.00000 238 -1.3790 2.00000 239 -1.3510 2.00000 240 -1.3433 2.00000 241 -1.3413 2.00000 242 -1.3220 2.00000 243 -1.2803 2.00000 244 -1.2641 2.00000 245 -1.2517 2.00000 246 -1.2449 2.00000 247 -1.1914 2.00000 248 -1.1880 2.00000 249 -1.1741 2.00000 250 -1.1199 2.00000 251 -1.0975 2.00000 252 -1.0973 2.00000 253 -1.0804 2.00000 254 -1.0550 2.00000 255 -1.0411 2.00000 256 -0.9827 2.00000 257 -0.9632 2.00000 258 -0.9337 2.00000 259 -0.9270 2.00000 260 -0.9162 2.00000 261 -0.9052 2.00000 262 -0.8932 2.00000 263 -0.8801 2.00000 264 -0.8769 2.00000 265 -0.8032 2.00000 266 -0.7972 2.00000 267 -0.7763 2.00000 268 -0.7189 2.00000 269 -0.6892 2.00000 270 -0.6517 2.00000 271 -0.6453 2.00000 272 -0.6343 2.00000 273 -0.6253 2.00000 274 -0.6127 2.00000 275 -0.5610 2.00000 276 -0.5574 2.00000 277 -0.5090 2.00000 278 -0.3883 2.00000 279 -0.3721 2.00000 280 -0.3472 2.00000 281 5.0269 0.00000 282 5.1369 0.00000 283 6.0975 0.00000 284 6.1506 0.00000 285 6.5118 0.00000 286 6.5266 0.00000 287 6.5463 0.00000 288 6.7441 0.00000 289 6.9241 0.00000 290 7.0707 0.00000 291 7.0793 0.00000 292 7.1328 0.00000 293 7.2508 0.00000 294 7.2707 0.00000 295 7.3155 0.00000 296 7.3667 0.00000 297 7.3875 0.00000 298 7.5386 0.00000 299 7.5473 0.00000 300 7.6114 0.00000 301 7.6431 0.00000 302 7.6770 0.00000 303 7.7486 0.00000 304 7.7565 0.00000 305 7.8002 0.00000 306 7.8017 0.00000 307 7.8541 0.00000 308 7.8891 0.00000 309 7.9068 0.00000 310 7.9152 0.00000 311 7.9640 0.00000 312 7.9668 0.00000 313 8.0311 0.00000 314 8.0457 0.00000 315 8.0720 0.00000 316 8.0862 0.00000 317 8.1585 0.00000 318 8.1947 0.00000 319 8.2130 0.00000 320 8.2619 0.00000 321 8.2715 0.00000 322 8.3000 0.00000 323 8.3445 0.00000 324 8.3593 0.00000 325 8.3730 0.00000 326 8.4073 0.00000 327 8.4257 0.00000 328 8.4461 0.00000 329 8.5119 0.00000 330 8.5383 0.00000 331 8.5835 0.00000 332 8.5883 0.00000 333 8.6553 0.00000 334 8.7362 0.00000 335 8.7419 0.00000 336 8.8286 0.00000 337 8.8295 0.00000 338 8.8507 0.00000 339 8.8684 0.00000 340 8.9467 0.00000 341 8.9695 0.00000 342 8.9750 0.00000 343 8.9937 0.00000 344 9.0082 0.00000 345 9.0384 0.00000 346 9.0785 0.00000 347 9.1429 0.00000 348 9.1750 0.00000 349 9.2204 0.00000 350 9.2321 0.00000 351 9.2366 0.00000 352 9.2591 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0918 2.00000 2 -28.0918 2.00000 3 -27.6049 2.00000 4 -27.6047 2.00000 5 -27.5485 2.00000 6 -27.5483 2.00000 7 -27.5416 2.00000 8 -27.5416 2.00000 9 -23.5674 2.00000 10 -23.5606 2.00000 11 -23.4960 2.00000 12 -23.4890 2.00000 13 -23.0418 2.00000 14 -23.0344 2.00000 15 -22.9825 2.00000 16 -22.9804 2.00000 17 -19.9264 2.00000 18 -19.8997 2.00000 19 -19.8372 2.00000 20 -19.8268 2.00000 21 -19.7967 2.00000 22 -19.7930 2.00000 23 -19.7628 2.00000 24 -19.7349 2.00000 25 -19.6878 2.00000 26 -19.6720 2.00000 27 -19.6635 2.00000 28 -19.6376 2.00000 29 -19.6231 2.00000 30 -19.6213 2.00000 31 -19.5835 2.00000 32 -19.5758 2.00000 33 -19.5507 2.00000 34 -19.5496 2.00000 35 -19.5436 2.00000 36 -19.5075 2.00000 37 -19.3635 2.00000 38 -19.3495 2.00000 39 -19.3189 2.00000 40 -19.3012 2.00000 41 -19.2976 2.00000 42 -19.2972 2.00000 43 -19.2455 2.00000 44 -19.2447 2.00000 45 -19.2429 2.00000 46 -19.2361 2.00000 47 -19.1925 2.00000 48 -19.1886 2.00000 49 -19.1533 2.00000 50 -19.1525 2.00000 51 -18.8965 2.00000 52 -18.8546 2.00000 53 -18.8335 2.00000 54 -18.8178 2.00000 55 -18.8056 2.00000 56 -18.7890 2.00000 57 -18.7670 2.00000 58 -18.7651 2.00000 59 -18.7417 2.00000 60 -18.7292 2.00000 61 -18.6892 2.00000 62 -18.6724 2.00000 63 -13.4421 2.00000 64 -13.4397 2.00000 65 -13.1394 2.00000 66 -13.1358 2.00000 67 -12.8895 2.00000 68 -12.8873 2.00000 69 -12.7486 2.00000 70 -12.7451 2.00000 71 -11.6155 2.00000 72 -11.6140 2.00000 73 -11.5910 2.00000 74 -11.5904 2.00000 75 -11.5538 2.00000 76 -11.5535 2.00000 77 -11.1637 2.00000 78 -11.1568 2.00000 79 -11.1429 2.00000 80 -11.1354 2.00000 81 -11.1213 2.00000 82 -11.1201 2.00000 83 -11.1114 2.00000 84 -11.1039 2.00000 85 -11.0928 2.00000 86 -11.0862 2.00000 87 -11.0701 2.00000 88 -11.0663 2.00000 89 -11.0446 2.00000 90 -11.0419 2.00000 91 -11.0400 2.00000 92 -11.0378 2.00000 93 -11.0293 2.00000 94 -11.0278 2.00000 95 -9.5832 2.00000 96 -9.4052 2.00000 97 -9.3499 2.00000 98 -9.1854 2.00000 99 -8.9401 2.00000 100 -8.7752 2.00000 101 -8.7747 2.00000 102 -8.5548 2.00000 103 -8.0619 2.00000 104 -7.9797 2.00000 105 -7.8065 2.00000 106 -7.7952 2.00000 107 -7.7253 2.00000 108 -7.7072 2.00000 109 -7.6987 2.00000 110 -7.6660 2.00000 111 -7.6125 2.00000 112 -7.5496 2.00000 113 -7.5039 2.00000 114 -7.4945 2.00000 115 -7.4788 2.00000 116 -7.4740 2.00000 117 -7.4249 2.00000 118 -7.3931 2.00000 119 -7.3576 2.00000 120 -7.3445 2.00000 121 -7.2699 2.00000 122 -7.2325 2.00000 123 -7.2035 2.00000 124 -7.1350 2.00000 125 -7.0664 2.00000 126 -7.0086 2.00000 127 -6.9489 2.00000 128 -6.9068 2.00000 129 -6.8624 2.00000 130 -6.7404 2.00000 131 -6.6623 2.00000 132 -6.6567 2.00000 133 -6.6442 2.00000 134 -6.5866 2.00000 135 -6.5772 2.00000 136 -6.5480 2.00000 137 -6.4163 2.00000 138 -6.3691 2.00000 139 -6.2656 2.00000 140 -6.2493 2.00000 141 -6.2416 2.00000 142 -6.1158 2.00000 143 -6.1085 2.00000 144 -6.0989 2.00000 145 -5.9101 2.00000 146 -5.8657 2.00000 147 -5.6905 2.00000 148 -5.6784 2.00000 149 -5.4461 2.00000 150 -5.3487 2.00000 151 -5.2629 2.00000 152 -5.1785 2.00000 153 -5.0226 2.00000 154 -4.9404 2.00000 155 -4.8668 2.00000 156 -4.7882 2.00000 157 -4.7274 2.00000 158 -4.7227 2.00000 159 -4.7069 2.00000 160 -4.6945 2.00000 161 -4.6454 2.00000 162 -4.5631 2.00000 163 -4.5479 2.00000 164 -4.4235 2.00000 165 -4.3670 2.00000 166 -4.3583 2.00000 167 -4.1636 2.00000 168 -4.1257 2.00000 169 -3.9250 2.00000 170 -3.7952 2.00000 171 -3.7794 2.00000 172 -3.7685 2.00000 173 -3.7049 2.00000 174 -3.6789 2.00000 175 -3.5728 2.00000 176 -3.5614 2.00000 177 -3.4881 2.00000 178 -3.4777 2.00000 179 -3.4306 2.00000 180 -3.4142 2.00000 181 -3.3420 2.00000 182 -3.2937 2.00000 183 -3.2457 2.00000 184 -3.2400 2.00000 185 -3.2135 2.00000 186 -3.1814 2.00000 187 -3.1781 2.00000 188 -3.1527 2.00000 189 -3.1073 2.00000 190 -3.1014 2.00000 191 -3.0602 2.00000 192 -3.0534 2.00000 193 -2.9592 2.00000 194 -2.9242 2.00000 195 -2.8810 2.00000 196 -2.8428 2.00000 197 -2.8151 2.00000 198 -2.7806 2.00000 199 -2.7749 2.00000 200 -2.7662 2.00000 201 -2.7221 2.00000 202 -2.6907 2.00000 203 -2.5538 2.00000 204 -2.5213 2.00000 205 -2.4991 2.00000 206 -2.4845 2.00000 207 -2.4794 2.00000 208 -2.4436 2.00000 209 -2.3941 2.00000 210 -2.3580 2.00000 211 -2.3478 2.00000 212 -2.2907 2.00000 213 -2.2489 2.00000 214 -2.2484 2.00000 215 -2.2444 2.00000 216 -2.2159 2.00000 217 -2.1336 2.00000 218 -2.1320 2.00000 219 -1.9949 2.00000 220 -1.9776 2.00000 221 -1.9371 2.00000 222 -1.8647 2.00000 223 -1.8323 2.00000 224 -1.8265 2.00000 225 -1.8195 2.00000 226 -1.7794 2.00000 227 -1.7206 2.00000 228 -1.6747 2.00000 229 -1.6390 2.00000 230 -1.6200 2.00000 231 -1.5832 2.00000 232 -1.5537 2.00000 233 -1.5497 2.00000 234 -1.4739 2.00000 235 -1.4431 2.00000 236 -1.4351 2.00000 237 -1.3957 2.00000 238 -1.3912 2.00000 239 -1.3680 2.00000 240 -1.3414 2.00000 241 -1.3394 2.00000 242 -1.3219 2.00000 243 -1.3101 2.00000 244 -1.2622 2.00000 245 -1.2444 2.00000 246 -1.2241 2.00000 247 -1.2035 2.00000 248 -1.1938 2.00000 249 -1.1554 2.00000 250 -1.1391 2.00000 251 -1.0960 2.00000 252 -1.0675 2.00000 253 -1.0608 2.00000 254 -1.0398 2.00000 255 -1.0262 2.00000 256 -0.9882 2.00000 257 -0.9676 2.00000 258 -0.9587 2.00000 259 -0.9542 2.00000 260 -0.9210 2.00000 261 -0.9185 2.00000 262 -0.8954 2.00000 263 -0.8718 2.00000 264 -0.8524 2.00000 265 -0.8059 2.00000 266 -0.7887 2.00000 267 -0.7688 2.00000 268 -0.7218 2.00000 269 -0.6795 2.00000 270 -0.6788 2.00000 271 -0.6438 2.00000 272 -0.6314 2.00000 273 -0.6256 2.00000 274 -0.6093 2.00000 275 -0.5659 2.00000 276 -0.5529 2.00000 277 -0.4974 2.00000 278 -0.4345 2.00000 279 -0.3677 2.00000 280 -0.3171 2.00000 281 5.2334 0.00000 282 5.3627 0.00000 283 5.3869 0.00000 284 6.0277 0.00000 285 6.4709 0.00000 286 6.6230 0.00000 287 6.8174 0.00000 288 6.8224 0.00000 289 7.0047 0.00000 290 7.0956 0.00000 291 7.1282 0.00000 292 7.1482 0.00000 293 7.1859 0.00000 294 7.3549 0.00000 295 7.3551 0.00000 296 7.3692 0.00000 297 7.3886 0.00000 298 7.4544 0.00000 299 7.5835 0.00000 300 7.5952 0.00000 301 7.6418 0.00000 302 7.6828 0.00000 303 7.7086 0.00000 304 7.7236 0.00000 305 7.7780 0.00000 306 7.8114 0.00000 307 7.8446 0.00000 308 7.8538 0.00000 309 7.8969 0.00000 310 7.9014 0.00000 311 7.9509 0.00000 312 7.9619 0.00000 313 8.0291 0.00000 314 8.0341 0.00000 315 8.1177 0.00000 316 8.1205 0.00000 317 8.1749 0.00000 318 8.1875 0.00000 319 8.2158 0.00000 320 8.2199 0.00000 321 8.2364 0.00000 322 8.2671 0.00000 323 8.3869 0.00000 324 8.3925 0.00000 325 8.4181 0.00000 326 8.4366 0.00000 327 8.4696 0.00000 328 8.4925 0.00000 329 8.5117 0.00000 330 8.5407 0.00000 331 8.5665 0.00000 332 8.6349 0.00000 333 8.7007 0.00000 334 8.7434 0.00000 335 8.7442 0.00000 336 8.7670 0.00000 337 8.7818 0.00000 338 8.8162 0.00000 339 8.8287 0.00000 340 8.8385 0.00000 341 8.8486 0.00000 342 8.9246 0.00000 343 8.9503 0.00000 344 9.0308 0.00000 345 9.0580 0.00000 346 9.0616 0.00000 347 9.0668 0.00000 348 9.1182 0.00000 349 9.1503 0.00000 350 9.2056 0.00000 351 9.3051 0.00000 352 9.3068 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0918 2.00000 2 -28.0918 2.00000 3 -27.6049 2.00000 4 -27.6047 2.00000 5 -27.5484 2.00000 6 -27.5483 2.00000 7 -27.5416 2.00000 8 -27.5416 2.00000 9 -23.5688 2.00000 10 -23.5588 2.00000 11 -23.4942 2.00000 12 -23.4906 2.00000 13 -23.0407 2.00000 14 -23.0358 2.00000 15 -22.9837 2.00000 16 -22.9792 2.00000 17 -19.9292 2.00000 18 -19.9072 2.00000 19 -19.8366 2.00000 20 -19.8310 2.00000 21 -19.7943 2.00000 22 -19.7908 2.00000 23 -19.7703 2.00000 24 -19.7124 2.00000 25 -19.6878 2.00000 26 -19.6747 2.00000 27 -19.6596 2.00000 28 -19.6438 2.00000 29 -19.6236 2.00000 30 -19.6149 2.00000 31 -19.5823 2.00000 32 -19.5729 2.00000 33 -19.5663 2.00000 34 -19.5493 2.00000 35 -19.5448 2.00000 36 -19.4942 2.00000 37 -19.3653 2.00000 38 -19.3469 2.00000 39 -19.3135 2.00000 40 -19.3067 2.00000 41 -19.2966 2.00000 42 -19.2954 2.00000 43 -19.2511 2.00000 44 -19.2389 2.00000 45 -19.2384 2.00000 46 -19.2254 2.00000 47 -19.1977 2.00000 48 -19.1864 2.00000 49 -19.1692 2.00000 50 -19.1501 2.00000 51 -18.8969 2.00000 52 -18.8540 2.00000 53 -18.8349 2.00000 54 -18.8186 2.00000 55 -18.8068 2.00000 56 -18.7904 2.00000 57 -18.7681 2.00000 58 -18.7674 2.00000 59 -18.7413 2.00000 60 -18.7280 2.00000 61 -18.6880 2.00000 62 -18.6725 2.00000 63 -13.4471 2.00000 64 -13.4470 2.00000 65 -13.1293 2.00000 66 -13.1258 2.00000 67 -12.8915 2.00000 68 -12.8881 2.00000 69 -12.7488 2.00000 70 -12.7445 2.00000 71 -11.6153 2.00000 72 -11.6149 2.00000 73 -11.5918 2.00000 74 -11.5900 2.00000 75 -11.5551 2.00000 76 -11.5545 2.00000 77 -11.1650 2.00000 78 -11.1574 2.00000 79 -11.1432 2.00000 80 -11.1364 2.00000 81 -11.1218 2.00000 82 -11.1187 2.00000 83 -11.1124 2.00000 84 -11.1037 2.00000 85 -11.0921 2.00000 86 -11.0865 2.00000 87 -11.0700 2.00000 88 -11.0670 2.00000 89 -11.0429 2.00000 90 -11.0423 2.00000 91 -11.0410 2.00000 92 -11.0384 2.00000 93 -11.0296 2.00000 94 -11.0280 2.00000 95 -9.5637 2.00000 96 -9.3697 2.00000 97 -9.3273 2.00000 98 -9.1463 2.00000 99 -8.9957 2.00000 100 -8.7946 2.00000 101 -8.7880 2.00000 102 -8.6427 2.00000 103 -8.0345 2.00000 104 -7.9876 2.00000 105 -7.8293 2.00000 106 -7.7556 2.00000 107 -7.7511 2.00000 108 -7.7387 2.00000 109 -7.6968 2.00000 110 -7.6854 2.00000 111 -7.5753 2.00000 112 -7.5542 2.00000 113 -7.5324 2.00000 114 -7.5267 2.00000 115 -7.4733 2.00000 116 -7.4411 2.00000 117 -7.4407 2.00000 118 -7.3905 2.00000 119 -7.3474 2.00000 120 -7.3132 2.00000 121 -7.2955 2.00000 122 -7.2564 2.00000 123 -7.1416 2.00000 124 -7.1303 2.00000 125 -7.0524 2.00000 126 -6.9638 2.00000 127 -6.9622 2.00000 128 -6.9458 2.00000 129 -6.7725 2.00000 130 -6.7555 2.00000 131 -6.6783 2.00000 132 -6.6510 2.00000 133 -6.6423 2.00000 134 -6.6029 2.00000 135 -6.5890 2.00000 136 -6.5053 2.00000 137 -6.4502 2.00000 138 -6.3259 2.00000 139 -6.2705 2.00000 140 -6.2602 2.00000 141 -6.2278 2.00000 142 -6.1615 2.00000 143 -6.1403 2.00000 144 -6.0693 2.00000 145 -5.8967 2.00000 146 -5.8808 2.00000 147 -5.7151 2.00000 148 -5.6579 2.00000 149 -5.4257 2.00000 150 -5.3618 2.00000 151 -5.1807 2.00000 152 -5.1759 2.00000 153 -5.0388 2.00000 154 -4.9544 2.00000 155 -4.9286 2.00000 156 -4.7936 2.00000 157 -4.7796 2.00000 158 -4.7774 2.00000 159 -4.6696 2.00000 160 -4.6613 2.00000 161 -4.6099 2.00000 162 -4.5863 2.00000 163 -4.5171 2.00000 164 -4.4216 2.00000 165 -4.3352 2.00000 166 -4.2955 2.00000 167 -4.2357 2.00000 168 -4.2048 2.00000 169 -3.8783 2.00000 170 -3.8684 2.00000 171 -3.8108 2.00000 172 -3.7627 2.00000 173 -3.6692 2.00000 174 -3.6609 2.00000 175 -3.5946 2.00000 176 -3.5400 2.00000 177 -3.4091 2.00000 178 -3.3699 2.00000 179 -3.3340 2.00000 180 -3.3181 2.00000 181 -3.2811 2.00000 182 -3.2695 2.00000 183 -3.2494 2.00000 184 -3.2314 2.00000 185 -3.2083 2.00000 186 -3.1892 2.00000 187 -3.1754 2.00000 188 -3.1694 2.00000 189 -3.1496 2.00000 190 -3.1368 2.00000 191 -3.0576 2.00000 192 -3.0570 2.00000 193 -3.0209 2.00000 194 -3.0147 2.00000 195 -2.8870 2.00000 196 -2.8521 2.00000 197 -2.8519 2.00000 198 -2.8320 2.00000 199 -2.8170 2.00000 200 -2.7580 2.00000 201 -2.7205 2.00000 202 -2.6820 2.00000 203 -2.5707 2.00000 204 -2.5675 2.00000 205 -2.5651 2.00000 206 -2.5531 2.00000 207 -2.4821 2.00000 208 -2.4807 2.00000 209 -2.3639 2.00000 210 -2.3357 2.00000 211 -2.2806 2.00000 212 -2.2746 2.00000 213 -2.2718 2.00000 214 -2.2451 2.00000 215 -2.2215 2.00000 216 -2.2188 2.00000 217 -2.1755 2.00000 218 -2.0846 2.00000 219 -1.9865 2.00000 220 -1.9560 2.00000 221 -1.8654 2.00000 222 -1.8595 2.00000 223 -1.8085 2.00000 224 -1.7919 2.00000 225 -1.7861 2.00000 226 -1.7521 2.00000 227 -1.7499 2.00000 228 -1.6817 2.00000 229 -1.6252 2.00000 230 -1.6082 2.00000 231 -1.5670 2.00000 232 -1.5503 2.00000 233 -1.5466 2.00000 234 -1.5128 2.00000 235 -1.4634 2.00000 236 -1.4621 2.00000 237 -1.4232 2.00000 238 -1.3693 2.00000 239 -1.3629 2.00000 240 -1.3290 2.00000 241 -1.3171 2.00000 242 -1.3055 2.00000 243 -1.2710 2.00000 244 -1.2671 2.00000 245 -1.2663 2.00000 246 -1.2290 2.00000 247 -1.2261 2.00000 248 -1.1992 2.00000 249 -1.1475 2.00000 250 -1.1219 2.00000 251 -1.0956 2.00000 252 -1.0693 2.00000 253 -1.0585 2.00000 254 -1.0558 2.00000 255 -1.0408 2.00000 256 -1.0060 2.00000 257 -0.9869 2.00000 258 -0.9747 2.00000 259 -0.9711 2.00000 260 -0.9654 2.00000 261 -0.8896 2.00000 262 -0.8864 2.00000 263 -0.8863 2.00000 264 -0.8794 2.00000 265 -0.8257 2.00000 266 -0.8218 2.00000 267 -0.7730 2.00000 268 -0.7274 2.00000 269 -0.7180 2.00000 270 -0.6561 2.00000 271 -0.6554 2.00000 272 -0.6357 2.00000 273 -0.6151 2.00000 274 -0.6035 2.00000 275 -0.5702 2.00000 276 -0.5435 2.00000 277 -0.4658 2.00000 278 -0.4563 2.00000 279 -0.3633 2.00000 280 -0.3196 2.00000 281 5.1923 0.00000 282 5.4511 0.00000 283 6.1940 0.00000 284 6.2215 0.00000 285 6.3121 0.00000 286 6.3400 0.00000 287 6.6828 0.00000 288 6.7018 0.00000 289 6.8127 0.00000 290 6.8213 0.00000 291 7.0327 0.00000 292 7.0893 0.00000 293 7.1685 0.00000 294 7.1934 0.00000 295 7.1953 0.00000 296 7.2858 0.00000 297 7.2924 0.00000 298 7.3864 0.00000 299 7.5290 0.00000 300 7.5971 0.00000 301 7.6353 0.00000 302 7.6539 0.00000 303 7.6851 0.00000 304 7.7420 0.00000 305 7.7822 0.00000 306 7.8794 0.00000 307 7.9030 0.00000 308 7.9241 0.00000 309 7.9423 0.00000 310 7.9812 0.00000 311 8.0028 0.00000 312 8.0688 0.00000 313 8.0702 0.00000 314 8.0890 0.00000 315 8.1087 0.00000 316 8.1172 0.00000 317 8.1900 0.00000 318 8.1915 0.00000 319 8.2431 0.00000 320 8.2582 0.00000 321 8.2756 0.00000 322 8.2947 0.00000 323 8.3231 0.00000 324 8.3708 0.00000 325 8.4651 0.00000 326 8.4786 0.00000 327 8.5405 0.00000 328 8.5634 0.00000 329 8.5830 0.00000 330 8.6087 0.00000 331 8.6304 0.00000 332 8.6915 0.00000 333 8.7081 0.00000 334 8.7414 0.00000 335 8.7513 0.00000 336 8.7515 0.00000 337 8.8417 0.00000 338 8.8919 0.00000 339 8.9208 0.00000 340 8.9542 0.00000 341 8.9846 0.00000 342 8.9945 0.00000 343 9.0163 0.00000 344 9.0254 0.00000 345 9.0396 0.00000 346 9.1210 0.00000 347 9.1424 0.00000 348 9.1684 0.00000 349 9.1768 0.00000 350 9.2091 0.00000 351 9.2214 0.00000 352 9.2675 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0918 2.00000 2 -28.0918 2.00000 3 -27.6048 2.00000 4 -27.6048 2.00000 5 -27.5484 2.00000 6 -27.5484 2.00000 7 -27.5416 2.00000 8 -27.5416 2.00000 9 -23.5681 2.00000 10 -23.5596 2.00000 11 -23.4951 2.00000 12 -23.4898 2.00000 13 -23.0414 2.00000 14 -23.0352 2.00000 15 -22.9831 2.00000 16 -22.9798 2.00000 17 -19.9250 2.00000 18 -19.9122 2.00000 19 -19.8344 2.00000 20 -19.8305 2.00000 21 -19.7955 2.00000 22 -19.7949 2.00000 23 -19.7640 2.00000 24 -19.7235 2.00000 25 -19.6824 2.00000 26 -19.6708 2.00000 27 -19.6569 2.00000 28 -19.6458 2.00000 29 -19.6214 2.00000 30 -19.6194 2.00000 31 -19.5903 2.00000 32 -19.5717 2.00000 33 -19.5592 2.00000 34 -19.5492 2.00000 35 -19.5472 2.00000 36 -19.4942 2.00000 37 -19.3637 2.00000 38 -19.3479 2.00000 39 -19.3152 2.00000 40 -19.3029 2.00000 41 -19.2988 2.00000 42 -19.2951 2.00000 43 -19.2460 2.00000 44 -19.2450 2.00000 45 -19.2389 2.00000 46 -19.2290 2.00000 47 -19.1908 2.00000 48 -19.1891 2.00000 49 -19.1651 2.00000 50 -19.1544 2.00000 51 -18.8974 2.00000 52 -18.8540 2.00000 53 -18.8350 2.00000 54 -18.8191 2.00000 55 -18.8069 2.00000 56 -18.7897 2.00000 57 -18.7677 2.00000 58 -18.7673 2.00000 59 -18.7414 2.00000 60 -18.7284 2.00000 61 -18.6884 2.00000 62 -18.6724 2.00000 63 -13.4477 2.00000 64 -13.4464 2.00000 65 -13.1294 2.00000 66 -13.1256 2.00000 67 -12.8901 2.00000 68 -12.8896 2.00000 69 -12.7466 2.00000 70 -12.7465 2.00000 71 -11.6156 2.00000 72 -11.6151 2.00000 73 -11.5914 2.00000 74 -11.5905 2.00000 75 -11.5549 2.00000 76 -11.5547 2.00000 77 -11.1620 2.00000 78 -11.1618 2.00000 79 -11.1405 2.00000 80 -11.1401 2.00000 81 -11.1160 2.00000 82 -11.1152 2.00000 83 -11.1137 2.00000 84 -11.1125 2.00000 85 -11.0878 2.00000 86 -11.0876 2.00000 87 -11.0689 2.00000 88 -11.0687 2.00000 89 -11.0421 2.00000 90 -11.0419 2.00000 91 -11.0405 2.00000 92 -11.0404 2.00000 93 -11.0287 2.00000 94 -11.0285 2.00000 95 -9.5632 2.00000 96 -9.3700 2.00000 97 -9.3277 2.00000 98 -9.1476 2.00000 99 -8.9862 2.00000 100 -8.8054 2.00000 101 -8.7890 2.00000 102 -8.6392 2.00000 103 -8.0174 2.00000 104 -8.0008 2.00000 105 -7.8256 2.00000 106 -7.7694 2.00000 107 -7.7540 2.00000 108 -7.7189 2.00000 109 -7.6874 2.00000 110 -7.6449 2.00000 111 -7.6357 2.00000 112 -7.5861 2.00000 113 -7.5359 2.00000 114 -7.5222 2.00000 115 -7.4701 2.00000 116 -7.4294 2.00000 117 -7.4267 2.00000 118 -7.3905 2.00000 119 -7.3436 2.00000 120 -7.3285 2.00000 121 -7.2848 2.00000 122 -7.2463 2.00000 123 -7.1476 2.00000 124 -7.1248 2.00000 125 -7.0734 2.00000 126 -6.9540 2.00000 127 -6.9411 2.00000 128 -6.9283 2.00000 129 -6.8175 2.00000 130 -6.7575 2.00000 131 -6.7034 2.00000 132 -6.6625 2.00000 133 -6.6345 2.00000 134 -6.5834 2.00000 135 -6.5756 2.00000 136 -6.5150 2.00000 137 -6.4308 2.00000 138 -6.2979 2.00000 139 -6.2960 2.00000 140 -6.2556 2.00000 141 -6.2334 2.00000 142 -6.1563 2.00000 143 -6.1533 2.00000 144 -6.0689 2.00000 145 -5.8984 2.00000 146 -5.8795 2.00000 147 -5.6961 2.00000 148 -5.6782 2.00000 149 -5.3965 2.00000 150 -5.3713 2.00000 151 -5.2079 2.00000 152 -5.1796 2.00000 153 -5.0137 2.00000 154 -5.0023 2.00000 155 -4.8594 2.00000 156 -4.8200 2.00000 157 -4.7654 2.00000 158 -4.7273 2.00000 159 -4.7258 2.00000 160 -4.6744 2.00000 161 -4.6073 2.00000 162 -4.5823 2.00000 163 -4.4838 2.00000 164 -4.4700 2.00000 165 -4.3345 2.00000 166 -4.3008 2.00000 167 -4.2433 2.00000 168 -4.1989 2.00000 169 -3.8876 2.00000 170 -3.8651 2.00000 171 -3.8142 2.00000 172 -3.7540 2.00000 173 -3.6667 2.00000 174 -3.6610 2.00000 175 -3.5870 2.00000 176 -3.5309 2.00000 177 -3.3976 2.00000 178 -3.3956 2.00000 179 -3.3286 2.00000 180 -3.3224 2.00000 181 -3.3031 2.00000 182 -3.2722 2.00000 183 -3.2530 2.00000 184 -3.2268 2.00000 185 -3.2267 2.00000 186 -3.1808 2.00000 187 -3.1690 2.00000 188 -3.1492 2.00000 189 -3.1222 2.00000 190 -3.1216 2.00000 191 -3.0802 2.00000 192 -3.0364 2.00000 193 -3.0276 2.00000 194 -3.0159 2.00000 195 -2.8885 2.00000 196 -2.8460 2.00000 197 -2.8240 2.00000 198 -2.8226 2.00000 199 -2.7951 2.00000 200 -2.7832 2.00000 201 -2.7258 2.00000 202 -2.7218 2.00000 203 -2.5768 2.00000 204 -2.5730 2.00000 205 -2.5622 2.00000 206 -2.5558 2.00000 207 -2.4820 2.00000 208 -2.4774 2.00000 209 -2.3373 2.00000 210 -2.3089 2.00000 211 -2.2993 2.00000 212 -2.2950 2.00000 213 -2.2612 2.00000 214 -2.2373 2.00000 215 -2.2332 2.00000 216 -2.2303 2.00000 217 -2.1714 2.00000 218 -2.1020 2.00000 219 -1.9945 2.00000 220 -1.9557 2.00000 221 -1.8728 2.00000 222 -1.8398 2.00000 223 -1.8283 2.00000 224 -1.8001 2.00000 225 -1.7799 2.00000 226 -1.7522 2.00000 227 -1.7380 2.00000 228 -1.7013 2.00000 229 -1.6277 2.00000 230 -1.6179 2.00000 231 -1.5645 2.00000 232 -1.5515 2.00000 233 -1.5165 2.00000 234 -1.5011 2.00000 235 -1.4709 2.00000 236 -1.4515 2.00000 237 -1.4225 2.00000 238 -1.3737 2.00000 239 -1.3541 2.00000 240 -1.3434 2.00000 241 -1.3329 2.00000 242 -1.2907 2.00000 243 -1.2693 2.00000 244 -1.2667 2.00000 245 -1.2625 2.00000 246 -1.2391 2.00000 247 -1.2121 2.00000 248 -1.1859 2.00000 249 -1.1847 2.00000 250 -1.1081 2.00000 251 -1.1035 2.00000 252 -1.0931 2.00000 253 -1.0476 2.00000 254 -1.0417 2.00000 255 -1.0392 2.00000 256 -1.0185 2.00000 257 -1.0005 2.00000 258 -0.9586 2.00000 259 -0.9582 2.00000 260 -0.9388 2.00000 261 -0.9109 2.00000 262 -0.9006 2.00000 263 -0.8860 2.00000 264 -0.8860 2.00000 265 -0.8022 2.00000 266 -0.8011 2.00000 267 -0.7749 2.00000 268 -0.7229 2.00000 269 -0.7134 2.00000 270 -0.6577 2.00000 271 -0.6545 2.00000 272 -0.6366 2.00000 273 -0.6279 2.00000 274 -0.6149 2.00000 275 -0.5624 2.00000 276 -0.5569 2.00000 277 -0.5139 2.00000 278 -0.3862 2.00000 279 -0.3681 2.00000 280 -0.3459 2.00000 281 5.3833 0.00000 282 5.6437 0.00000 283 5.7542 0.00000 284 5.8893 0.00000 285 6.4160 0.00000 286 6.4534 0.00000 287 6.5934 0.00000 288 6.6380 0.00000 289 6.8542 0.00000 290 6.9189 0.00000 291 7.0535 0.00000 292 7.1268 0.00000 293 7.1893 0.00000 294 7.2135 0.00000 295 7.2515 0.00000 296 7.3654 0.00000 297 7.4086 0.00000 298 7.4734 0.00000 299 7.4970 0.00000 300 7.5775 0.00000 301 7.6014 0.00000 302 7.6633 0.00000 303 7.7120 0.00000 304 7.7718 0.00000 305 7.8398 0.00000 306 7.8569 0.00000 307 7.8719 0.00000 308 7.8803 0.00000 309 7.9345 0.00000 310 7.9482 0.00000 311 7.9670 0.00000 312 7.9756 0.00000 313 8.0685 0.00000 314 8.0788 0.00000 315 8.1079 0.00000 316 8.1131 0.00000 317 8.1388 0.00000 318 8.1514 0.00000 319 8.2521 0.00000 320 8.2772 0.00000 321 8.3370 0.00000 322 8.3530 0.00000 323 8.3818 0.00000 324 8.3827 0.00000 325 8.4015 0.00000 326 8.4680 0.00000 327 8.5109 0.00000 328 8.5301 0.00000 329 8.5825 0.00000 330 8.5901 0.00000 331 8.6159 0.00000 332 8.6320 0.00000 333 8.6832 0.00000 334 8.7200 0.00000 335 8.7297 0.00000 336 8.7633 0.00000 337 8.8352 0.00000 338 8.8468 0.00000 339 8.9284 0.00000 340 8.9447 0.00000 341 8.9632 0.00000 342 9.0129 0.00000 343 9.0265 0.00000 344 9.0356 0.00000 345 9.0884 0.00000 346 9.1077 0.00000 347 9.1275 0.00000 348 9.1364 0.00000 349 9.2207 0.00000 350 9.2241 0.00000 351 9.2473 0.00000 352 9.2892 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0918 2.00000 2 -28.0918 2.00000 3 -27.6049 2.00000 4 -27.6047 2.00000 5 -27.5484 2.00000 6 -27.5483 2.00000 7 -27.5416 2.00000 8 -27.5416 2.00000 9 -23.5673 2.00000 10 -23.5604 2.00000 11 -23.4960 2.00000 12 -23.4890 2.00000 13 -23.0419 2.00000 14 -23.0345 2.00000 15 -22.9826 2.00000 16 -22.9805 2.00000 17 -19.9308 2.00000 18 -19.9045 2.00000 19 -19.8340 2.00000 20 -19.8305 2.00000 21 -19.8015 2.00000 22 -19.7913 2.00000 23 -19.7585 2.00000 24 -19.7332 2.00000 25 -19.6802 2.00000 26 -19.6610 2.00000 27 -19.6573 2.00000 28 -19.6547 2.00000 29 -19.6217 2.00000 30 -19.6204 2.00000 31 -19.5882 2.00000 32 -19.5704 2.00000 33 -19.5583 2.00000 34 -19.5503 2.00000 35 -19.5488 2.00000 36 -19.4940 2.00000 37 -19.3609 2.00000 38 -19.3489 2.00000 39 -19.3184 2.00000 40 -19.3011 2.00000 41 -19.2976 2.00000 42 -19.2956 2.00000 43 -19.2468 2.00000 44 -19.2401 2.00000 45 -19.2391 2.00000 46 -19.2370 2.00000 47 -19.1905 2.00000 48 -19.1831 2.00000 49 -19.1629 2.00000 50 -19.1591 2.00000 51 -18.8968 2.00000 52 -18.8550 2.00000 53 -18.8351 2.00000 54 -18.8198 2.00000 55 -18.8070 2.00000 56 -18.7890 2.00000 57 -18.7674 2.00000 58 -18.7671 2.00000 59 -18.7411 2.00000 60 -18.7287 2.00000 61 -18.6888 2.00000 62 -18.6723 2.00000 63 -13.4485 2.00000 64 -13.4457 2.00000 65 -13.1294 2.00000 66 -13.1254 2.00000 67 -12.8911 2.00000 68 -12.8885 2.00000 69 -12.7488 2.00000 70 -12.7443 2.00000 71 -11.6159 2.00000 72 -11.6151 2.00000 73 -11.5927 2.00000 74 -11.5892 2.00000 75 -11.5550 2.00000 76 -11.5546 2.00000 77 -11.1648 2.00000 78 -11.1577 2.00000 79 -11.1436 2.00000 80 -11.1359 2.00000 81 -11.1212 2.00000 82 -11.1196 2.00000 83 -11.1117 2.00000 84 -11.1052 2.00000 85 -11.0930 2.00000 86 -11.0861 2.00000 87 -11.0702 2.00000 88 -11.0665 2.00000 89 -11.0433 2.00000 90 -11.0432 2.00000 91 -11.0406 2.00000 92 -11.0379 2.00000 93 -11.0294 2.00000 94 -11.0277 2.00000 95 -9.5595 2.00000 96 -9.3741 2.00000 97 -9.3273 2.00000 98 -9.1493 2.00000 99 -8.9793 2.00000 100 -8.8069 2.00000 101 -8.7982 2.00000 102 -8.6342 2.00000 103 -8.0298 2.00000 104 -7.9679 2.00000 105 -7.8265 2.00000 106 -7.8021 2.00000 107 -7.7522 2.00000 108 -7.7099 2.00000 109 -7.6854 2.00000 110 -7.6748 2.00000 111 -7.6010 2.00000 112 -7.5611 2.00000 113 -7.5552 2.00000 114 -7.5011 2.00000 115 -7.4718 2.00000 116 -7.4474 2.00000 117 -7.4247 2.00000 118 -7.4098 2.00000 119 -7.3533 2.00000 120 -7.3228 2.00000 121 -7.2965 2.00000 122 -7.2138 2.00000 123 -7.1704 2.00000 124 -7.1318 2.00000 125 -7.0470 2.00000 126 -6.9433 2.00000 127 -6.9357 2.00000 128 -6.9338 2.00000 129 -6.8364 2.00000 130 -6.7643 2.00000 131 -6.6948 2.00000 132 -6.6659 2.00000 133 -6.6577 2.00000 134 -6.5934 2.00000 135 -6.5534 2.00000 136 -6.5079 2.00000 137 -6.4211 2.00000 138 -6.3014 2.00000 139 -6.2881 2.00000 140 -6.2578 2.00000 141 -6.2319 2.00000 142 -6.1818 2.00000 143 -6.1335 2.00000 144 -6.0676 2.00000 145 -5.9156 2.00000 146 -5.8564 2.00000 147 -5.7046 2.00000 148 -5.6836 2.00000 149 -5.4108 2.00000 150 -5.3196 2.00000 151 -5.2403 2.00000 152 -5.1752 2.00000 153 -5.0419 2.00000 154 -4.9891 2.00000 155 -4.8908 2.00000 156 -4.7799 2.00000 157 -4.7490 2.00000 158 -4.7258 2.00000 159 -4.7003 2.00000 160 -4.6946 2.00000 161 -4.6118 2.00000 162 -4.5783 2.00000 163 -4.5326 2.00000 164 -4.4517 2.00000 165 -4.3267 2.00000 166 -4.3102 2.00000 167 -4.2417 2.00000 168 -4.2031 2.00000 169 -3.8905 2.00000 170 -3.8603 2.00000 171 -3.8208 2.00000 172 -3.7498 2.00000 173 -3.6749 2.00000 174 -3.6647 2.00000 175 -3.5398 2.00000 176 -3.5253 2.00000 177 -3.4207 2.00000 178 -3.3970 2.00000 179 -3.3335 2.00000 180 -3.3056 2.00000 181 -3.2947 2.00000 182 -3.2841 2.00000 183 -3.2690 2.00000 184 -3.2273 2.00000 185 -3.2181 2.00000 186 -3.1756 2.00000 187 -3.1503 2.00000 188 -3.1365 2.00000 189 -3.1238 2.00000 190 -3.1179 2.00000 191 -3.0788 2.00000 192 -3.0634 2.00000 193 -3.0557 2.00000 194 -3.0113 2.00000 195 -2.8867 2.00000 196 -2.8759 2.00000 197 -2.8320 2.00000 198 -2.7826 2.00000 199 -2.7773 2.00000 200 -2.7689 2.00000 201 -2.7289 2.00000 202 -2.7219 2.00000 203 -2.5888 2.00000 204 -2.5768 2.00000 205 -2.5603 2.00000 206 -2.5509 2.00000 207 -2.4706 2.00000 208 -2.4695 2.00000 209 -2.3818 2.00000 210 -2.3015 2.00000 211 -2.3011 2.00000 212 -2.2706 2.00000 213 -2.2576 2.00000 214 -2.2528 2.00000 215 -2.2461 2.00000 216 -2.2103 2.00000 217 -2.1548 2.00000 218 -2.1180 2.00000 219 -2.0019 2.00000 220 -1.9551 2.00000 221 -1.8769 2.00000 222 -1.8366 2.00000 223 -1.8353 2.00000 224 -1.8214 2.00000 225 -1.7713 2.00000 226 -1.7542 2.00000 227 -1.7310 2.00000 228 -1.7198 2.00000 229 -1.6228 2.00000 230 -1.5948 2.00000 231 -1.5665 2.00000 232 -1.5637 2.00000 233 -1.5225 2.00000 234 -1.4793 2.00000 235 -1.4576 2.00000 236 -1.4300 2.00000 237 -1.4272 2.00000 238 -1.3834 2.00000 239 -1.3831 2.00000 240 -1.3362 2.00000 241 -1.3239 2.00000 242 -1.3212 2.00000 243 -1.3179 2.00000 244 -1.2886 2.00000 245 -1.2430 2.00000 246 -1.2359 2.00000 247 -1.2172 2.00000 248 -1.1659 2.00000 249 -1.1568 2.00000 250 -1.1257 2.00000 251 -1.0847 2.00000 252 -1.0660 2.00000 253 -1.0623 2.00000 254 -1.0496 2.00000 255 -1.0181 2.00000 256 -0.9899 2.00000 257 -0.9827 2.00000 258 -0.9703 2.00000 259 -0.9535 2.00000 260 -0.9416 2.00000 261 -0.9388 2.00000 262 -0.9143 2.00000 263 -0.8994 2.00000 264 -0.8816 2.00000 265 -0.8073 2.00000 266 -0.7834 2.00000 267 -0.7707 2.00000 268 -0.7206 2.00000 269 -0.6994 2.00000 270 -0.6776 2.00000 271 -0.6526 2.00000 272 -0.6369 2.00000 273 -0.6329 2.00000 274 -0.6138 2.00000 275 -0.5712 2.00000 276 -0.5490 2.00000 277 -0.5071 2.00000 278 -0.4341 2.00000 279 -0.3572 2.00000 280 -0.3184 2.00000 281 5.4860 0.00000 282 5.6758 0.00000 283 5.8941 0.00000 284 5.9013 0.00000 285 6.1256 0.00000 286 6.1939 0.00000 287 6.3963 0.00000 288 6.7792 0.00000 289 6.9388 0.00000 290 6.9627 0.00000 291 7.1630 0.00000 292 7.1951 0.00000 293 7.1999 0.00000 294 7.2103 0.00000 295 7.3207 0.00000 296 7.3519 0.00000 297 7.4117 0.00000 298 7.4501 0.00000 299 7.5795 0.00000 300 7.5957 0.00000 301 7.6466 0.00000 302 7.6712 0.00000 303 7.7156 0.00000 304 7.7480 0.00000 305 7.7858 0.00000 306 7.8230 0.00000 307 7.8807 0.00000 308 7.8865 0.00000 309 7.9073 0.00000 310 7.9422 0.00000 311 7.9823 0.00000 312 8.0276 0.00000 313 8.0354 0.00000 314 8.0859 0.00000 315 8.1168 0.00000 316 8.1294 0.00000 317 8.1320 0.00000 318 8.1769 0.00000 319 8.2026 0.00000 320 8.2761 0.00000 321 8.2849 0.00000 322 8.3073 0.00000 323 8.3110 0.00000 324 8.4024 0.00000 325 8.4098 0.00000 326 8.4329 0.00000 327 8.5036 0.00000 328 8.5271 0.00000 329 8.5678 0.00000 330 8.6637 0.00000 331 8.6715 0.00000 332 8.6758 0.00000 333 8.7157 0.00000 334 8.7392 0.00000 335 8.7477 0.00000 336 8.8186 0.00000 337 8.8294 0.00000 338 8.8559 0.00000 339 8.8781 0.00000 340 8.9445 0.00000 341 8.9446 0.00000 342 8.9860 0.00000 343 8.9897 0.00000 344 9.0425 0.00000 345 9.0637 0.00000 346 9.0999 0.00000 347 9.1324 0.00000 348 9.1851 0.00000 349 9.2337 0.00000 350 9.2357 0.00000 351 9.2576 0.00000 352 9.2615 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.128 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.128 -2.145 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.754 0.000 -0.000 -16.507 0.000 -0.000 -0.001 -0.002 0.000 -16.755 0.001 0.000 -16.508 0.001 -0.002 -0.002 -0.000 0.001 -16.756 -0.000 0.001 -16.510 -0.000 -0.000 -16.507 0.000 -0.000 -16.257 0.000 -0.000 -0.001 -0.001 0.000 -16.508 0.001 0.000 -16.258 0.001 -0.001 -0.002 -0.000 0.001 -16.510 -0.000 0.001 -16.259 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.031 0.000 0.020 0.031 0.000 0.000 -0.000 -0.001 0.001 -0.006 0.218 0.000 0.095 0.039 0.000 -0.082 -0.022 0.000 0.000 0.003 0.000 -0.002 0.000 0.000 3.352 0.000 0.000 -1.324 0.000 0.000 0.033 0.015 0.000 0.000 0.000 -0.020 0.095 0.000 3.326 0.030 0.000 -1.316 -0.019 0.000 0.000 0.036 -0.015 -0.010 -0.031 0.039 0.000 0.030 3.174 0.000 -0.019 -1.178 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 -1.324 0.000 0.000 1.308 0.000 0.000 -0.025 -0.013 0.000 0.000 0.000 0.020 -0.082 0.000 -1.316 -0.019 0.000 1.315 0.008 0.000 0.000 -0.029 0.016 0.009 0.031 -0.022 0.000 -0.019 -1.178 0.000 0.008 1.191 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.033 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 -0.000 0.003 0.000 0.036 -0.024 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.015 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.010 0.000 0.000 0.009 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2987718 Edisp (eV): -12.59690 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.19194 1157.19194 1157.19194 Ewald -5230.65441 -8181.32012 -7483.57154 -0.00000 0.00000 419.42293 Hartree 5987.57170 3900.73756 4285.74958 -0.00001 0.00000 286.97425 E(xc) -2509.85694 -2513.71888 -2512.05895 0.00014 0.00002 1.20026 Local -9041.76918 -4182.73382 -5127.99346 0.00178 0.00001 -680.85780 n-local -688.26148 -695.96039 -691.38765 -0.01460 0.00055 -1.08449 augment 157.47742 168.53989 158.40721 -0.00218 0.00026 -1.04005 Kinetic 10182.23003 10361.81496 10227.38149 0.06231 -0.00040 -25.00553 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87679 -14.46227 -13.73995 -0.00000 0.00000 0.38746 ------------------------------------------------------------------------------------- Total 0.05228 0.08885 -0.02132 0.00000 0.00000 -0.00297 in kB 0.05614 0.09540 -0.02289 0.00000 0.00000 -0.00319 external pressure = 0.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.17 direct lattice vectors reciprocal lattice vectors 19.666648347 0.000000000 -0.074298776 0.050864668 -0.062302789 0.004542914 9.833324174 8.025322938 -0.037149388 0.000000000 0.124605578 0.000000000 -0.844679033 0.000000000 9.457436661 0.000399599 0.000000000 0.105772586 length of vectors 19.666788694 12.692574705 9.495082457 0.080557371 0.124605578 0.105773341 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.226E-05 0.542E+02 0.131E+03 0.245E-10 -.547E+02 0.733E+00 -.271E-19 0.557E+00 -.191E-02 0.231E-07 -.134E-04 0.132E+03 -.226E-05 -.542E+02 -.131E+03 -.141E-10 0.547E+02 -.733E+00 0.271E-19 -.557E+00 0.191E-02 -.231E-07 0.134E-04 -.133E+03 0.114E-05 0.514E+02 0.132E+03 0.547E-11 -.519E+02 0.111E+01 0.169E-20 0.471E+00 0.214E-02 -.172E-06 -.381E-03 0.133E+03 -.114E-05 -.514E+02 -.132E+03 0.229E-11 0.519E+02 -.111E+01 -.169E-20 -.471E+00 -.214E-02 0.172E-06 0.381E-03 -.321E+02 -.769E+02 -.636E+02 0.316E+02 0.763E+02 0.643E+02 0.400E+00 0.606E+00 -.587E+00 -.260E-03 0.100E-02 -.735E-03 0.321E+02 -.769E+02 0.636E+02 -.316E+02 0.763E+02 -.643E+02 -.400E+00 0.606E+00 0.587E+00 0.260E-03 0.100E-02 0.735E-03 0.321E+02 0.769E+02 0.636E+02 -.316E+02 -.763E+02 -.643E+02 -.400E+00 -.606E+00 0.587E+00 0.260E-03 -.100E-02 0.735E-03 -.321E+02 0.769E+02 -.636E+02 0.316E+02 -.763E+02 0.643E+02 0.400E+00 -.606E+00 -.587E+00 -.260E-03 -.100E-02 -.735E-03 -.765E-12 0.161E-13 -.199E-11 0.317E-11 -.706E-11 -.254E-11 0.808E-27 0.000E+00 0.000E+00 -.163E-11 -.381E-12 -.241E-12 -.303E-13 0.183E-12 0.391E-13 0.782E-12 -.181E-11 0.645E-13 0.000E+00 0.000E+00 0.000E+00 -.102E-11 0.600E-13 0.254E-12 -.459E-13 -.625E-13 -.918E-14 -.188E-11 -.800E-12 -.523E-12 0.404E-27 0.000E+00 0.162E-26 0.123E-11 -.158E-12 -.748E-12 -.404E-12 -.331E-12 0.188E-11 -.309E-12 0.458E-12 0.562E-12 0.808E-27 0.000E+00 0.000E+00 0.594E-12 0.783E-12 -.132E-11 -.143E+01 0.507E+01 0.754E+01 0.137E+01 -.498E+01 -.829E+01 0.761E-01 -.672E-01 0.734E+00 0.562E-03 0.573E-03 0.292E-03 0.143E+01 0.507E+01 -.754E+01 -.137E+01 -.498E+01 0.829E+01 -.761E-01 -.672E-01 -.734E+00 -.562E-03 0.573E-03 -.292E-03 0.143E+01 -.507E+01 -.754E+01 -.137E+01 0.498E+01 0.829E+01 -.761E-01 0.672E-01 -.734E+00 -.562E-03 -.573E-03 -.292E-03 -.143E+01 -.507E+01 0.754E+01 0.137E+01 0.498E+01 -.829E+01 0.761E-01 0.672E-01 0.734E+00 0.562E-03 -.573E-03 0.292E-03 -.637E+02 -.668E+01 -.139E+01 0.629E+02 0.518E+01 0.270E+01 0.861E+00 0.148E+01 -.132E+01 0.996E-03 0.545E-03 -.121E-02 0.637E+02 -.668E+01 0.139E+01 -.629E+02 0.518E+01 -.270E+01 -.861E+00 0.148E+01 0.132E+01 -.996E-03 0.545E-03 0.121E-02 0.637E+02 0.668E+01 0.139E+01 -.629E+02 -.518E+01 -.270E+01 -.861E+00 -.148E+01 0.132E+01 -.996E-03 -.545E-03 0.121E-02 -.637E+02 0.668E+01 -.139E+01 0.629E+02 -.518E+01 0.270E+01 0.861E+00 -.148E+01 -.132E+01 0.996E-03 -.545E-03 -.121E-02 0.391E+02 0.597E+01 0.725E+01 -.412E+02 -.586E+01 -.657E+01 0.217E+01 -.944E-01 -.667E+00 -.695E-03 0.400E-03 -.255E-02 -.391E+02 0.597E+01 -.725E+01 0.412E+02 -.586E+01 0.657E+01 -.217E+01 -.944E-01 0.667E+00 0.695E-03 0.400E-03 0.255E-02 -.391E+02 -.597E+01 -.725E+01 0.412E+02 0.586E+01 0.657E+01 -.217E+01 0.944E-01 0.667E+00 0.695E-03 -.400E-03 0.255E-02 0.391E+02 -.597E+01 0.725E+01 -.412E+02 0.586E+01 -.657E+01 0.217E+01 0.944E-01 -.667E+00 -.695E-03 -.400E-03 -.255E-02 0.281E+02 -.357E-05 -.574E+02 -.286E+02 -.596E-11 0.576E+02 0.498E+00 0.542E-19 -.239E+00 0.133E-02 -.309E-06 0.102E-03 -.281E+02 0.357E-05 0.574E+02 0.286E+02 0.855E-11 -.576E+02 -.498E+00 -.542E-19 0.239E+00 -.133E-02 0.309E-06 -.102E-03 0.145E+02 -.110E-05 0.827E+02 -.146E+02 -.110E-10 -.833E+02 0.107E+00 0.000E+00 0.626E+00 0.444E-04 -.112E-06 -.146E-02 -.145E+02 0.110E-05 -.827E+02 0.146E+02 0.112E-10 0.833E+02 -.107E+00 0.000E+00 -.626E+00 -.444E-04 0.112E-06 0.146E-02 0.224E+02 -.831E+02 0.316E+02 -.227E+02 0.833E+02 -.321E+02 0.274E+00 -.161E+00 0.383E+00 -.182E-02 0.224E-03 0.617E-03 -.224E+02 -.831E+02 -.316E+02 0.227E+02 0.833E+02 0.321E+02 -.274E+00 -.161E+00 -.383E+00 0.182E-02 0.224E-03 -.617E-03 -.224E+02 0.831E+02 -.316E+02 0.227E+02 -.833E+02 0.321E+02 -.274E+00 0.161E+00 -.383E+00 0.182E-02 -.224E-03 -.617E-03 0.224E+02 0.831E+02 0.316E+02 -.227E+02 -.833E+02 -.321E+02 0.274E+00 0.161E+00 0.383E+00 -.182E-02 -.224E-03 0.617E-03 0.307E+02 -.205E+03 0.101E+03 -.409E+02 0.240E+03 -.121E+03 0.102E+02 -.348E+02 0.197E+02 0.227E-03 0.121E-02 0.709E-03 -.307E+02 -.205E+03 -.101E+03 0.409E+02 0.240E+03 0.121E+03 -.102E+02 -.348E+02 -.197E+02 -.228E-03 0.121E-02 -.709E-03 -.307E+02 0.205E+03 -.101E+03 0.409E+02 -.240E+03 0.121E+03 -.102E+02 0.348E+02 -.197E+02 -.227E-03 -.121E-02 -.709E-03 0.307E+02 0.205E+03 0.101E+03 -.409E+02 -.240E+03 -.121E+03 0.102E+02 0.348E+02 0.197E+02 0.228E-03 -.121E-02 0.709E-03 -.321E+01 0.217E+03 0.126E+03 -.634E+01 -.251E+03 -.148E+03 0.957E+01 0.345E+02 0.225E+02 -.117E-02 -.201E-02 -.221E-02 0.321E+01 0.217E+03 -.126E+03 0.634E+01 -.251E+03 0.148E+03 -.957E+01 0.345E+02 -.225E+02 0.117E-02 -.201E-02 0.222E-02 0.321E+01 -.217E+03 -.126E+03 0.634E+01 0.251E+03 0.148E+03 -.957E+01 -.345E+02 -.225E+02 0.117E-02 0.201E-02 0.221E-02 -.321E+01 -.217E+03 0.126E+03 -.634E+01 0.251E+03 -.148E+03 0.957E+01 -.345E+02 0.225E+02 -.117E-02 0.201E-02 -.222E-02 0.274E+02 -.764E+01 -.250E+03 -.418E+02 0.771E+01 0.292E+03 0.144E+02 -.825E-01 -.421E+02 -.132E-02 0.152E-02 0.173E-02 -.274E+02 -.764E+01 0.250E+03 0.418E+02 0.771E+01 -.292E+03 -.144E+02 -.825E-01 0.421E+02 0.132E-02 0.152E-02 -.173E-02 -.274E+02 0.764E+01 0.250E+03 0.418E+02 -.771E+01 -.292E+03 -.144E+02 0.825E-01 0.421E+02 0.132E-02 -.152E-02 -.173E-02 0.274E+02 0.764E+01 -.250E+03 -.418E+02 -.771E+01 0.292E+03 0.144E+02 0.825E-01 -.421E+02 -.132E-02 -.152E-02 0.173E-02 -.182E+02 -.205E+03 0.112E+03 0.102E+02 0.239E+03 -.131E+03 0.807E+01 -.340E+02 0.182E+02 -.566E-03 0.249E-02 0.417E-04 0.182E+02 -.205E+03 -.112E+03 -.102E+02 0.239E+03 0.131E+03 -.807E+01 -.340E+02 -.182E+02 0.566E-03 0.249E-02 -.416E-04 0.182E+02 0.205E+03 -.112E+03 -.102E+02 -.239E+03 0.131E+03 -.807E+01 0.340E+02 -.182E+02 0.566E-03 -.249E-02 -.417E-04 -.182E+02 0.205E+03 0.112E+03 0.102E+02 -.239E+03 -.131E+03 0.807E+01 0.340E+02 0.182E+02 -.566E-03 -.249E-02 0.416E-04 0.243E+02 0.199E+03 0.107E+03 -.353E+02 -.233E+03 -.126E+03 0.110E+02 0.342E+02 0.183E+02 0.857E-03 0.167E-02 0.130E-03 -.243E+02 0.199E+03 -.107E+03 0.353E+02 -.233E+03 0.126E+03 -.110E+02 0.342E+02 -.183E+02 -.857E-03 0.167E-02 -.130E-03 -.243E+02 -.199E+03 -.107E+03 0.353E+02 0.233E+03 0.126E+03 -.110E+02 -.342E+02 -.183E+02 -.857E-03 -.167E-02 -.130E-03 0.243E+02 -.199E+03 0.107E+03 -.353E+02 0.233E+03 -.126E+03 0.110E+02 -.342E+02 0.183E+02 0.857E-03 -.167E-02 0.130E-03 0.394E+02 0.470E+01 -.212E+03 -.510E+02 -.286E+01 0.250E+03 0.117E+02 -.184E+01 -.379E+02 0.781E-03 0.166E-02 0.179E-02 -.394E+02 0.470E+01 0.212E+03 0.510E+02 -.286E+01 -.250E+03 -.117E+02 -.184E+01 0.379E+02 -.781E-03 0.166E-02 -.179E-02 -.394E+02 -.470E+01 0.212E+03 0.510E+02 0.286E+01 -.250E+03 -.117E+02 0.184E+01 0.379E+02 -.781E-03 -.166E-02 -.179E-02 0.394E+02 -.470E+01 -.212E+03 -.510E+02 0.286E+01 0.250E+03 0.117E+02 0.184E+01 -.379E+02 0.781E-03 -.166E-02 0.179E-02 -.252E+03 -.484E+02 -.888E+01 0.292E+03 0.544E+02 0.120E+02 -.408E+02 -.602E+01 -.309E+01 0.264E-02 0.552E-03 0.240E-03 0.252E+03 -.484E+02 0.888E+01 -.292E+03 0.544E+02 -.120E+02 0.408E+02 -.602E+01 0.309E+01 -.264E-02 0.551E-03 -.240E-03 0.252E+03 0.484E+02 0.888E+01 -.292E+03 -.544E+02 -.120E+02 0.408E+02 0.602E+01 0.309E+01 -.264E-02 -.552E-03 -.240E-03 -.252E+03 0.484E+02 -.888E+01 0.292E+03 -.544E+02 0.120E+02 -.408E+02 0.602E+01 -.309E+01 0.264E-02 -.551E-03 0.240E-03 -.265E+03 0.181E+02 0.193E+01 0.312E+03 -.186E+02 -.119E+01 -.467E+02 0.527E+00 -.763E+00 -.492E-03 0.106E-02 0.613E-04 0.265E+03 0.181E+02 -.193E+01 -.312E+03 -.186E+02 0.119E+01 0.467E+02 0.527E+00 0.763E+00 0.492E-03 0.106E-02 -.613E-04 0.265E+03 -.181E+02 -.193E+01 -.312E+03 0.186E+02 0.119E+01 0.467E+02 -.527E+00 0.763E+00 0.492E-03 -.106E-02 -.613E-04 -.265E+03 -.181E+02 0.193E+01 0.312E+03 0.186E+02 -.119E+01 -.467E+02 -.527E+00 -.763E+00 -.492E-03 -.106E-02 0.613E-04 -.430E+00 0.468E-05 -.114E+03 -.106E+02 -.726E-11 0.790E+02 0.110E+02 -.271E-19 0.347E+02 0.437E-03 -.534E-06 -.632E-03 0.430E+00 -.468E-05 0.114E+03 0.106E+02 0.186E-11 -.790E+02 -.110E+02 0.271E-19 -.347E+02 -.437E-03 0.534E-06 0.632E-03 0.326E+01 0.448E-05 -.117E+03 -.873E+01 -.101E-10 0.844E+02 0.547E+01 -.271E-19 0.327E+02 -.327E-03 -.156E-06 0.761E-03 -.326E+01 -.448E-05 0.117E+03 0.873E+01 0.370E-11 -.844E+02 -.547E+01 0.271E-19 -.327E+02 0.327E-03 0.156E-06 -.761E-03 0.197E+02 0.562E+02 0.719E-01 -.222E+02 -.241E+02 -.110E+02 0.250E+01 -.321E+02 0.109E+02 0.133E-02 -.541E-03 -.110E-02 -.197E+02 0.562E+02 -.719E-01 0.222E+02 -.241E+02 0.110E+02 -.250E+01 -.321E+02 -.109E+02 -.133E-02 -.541E-03 0.110E-02 -.197E+02 -.562E+02 -.719E-01 0.222E+02 0.241E+02 0.110E+02 -.250E+01 0.321E+02 -.109E+02 -.133E-02 0.541E-03 0.110E-02 0.197E+02 -.562E+02 0.719E-01 -.222E+02 0.241E+02 -.110E+02 0.250E+01 0.321E+02 0.109E+02 0.133E-02 0.541E-03 -.110E-02 0.173E+02 -.108E+03 0.155E+03 -.523E+02 0.100E+03 -.173E+03 0.350E+02 0.740E+01 0.183E+02 -.360E-03 0.146E-02 0.559E-04 -.173E+02 -.108E+03 -.155E+03 0.523E+02 0.100E+03 0.173E+03 -.350E+02 0.740E+01 -.183E+02 0.360E-03 0.146E-02 -.560E-04 -.173E+02 0.108E+03 -.155E+03 0.523E+02 -.100E+03 0.173E+03 -.350E+02 -.740E+01 -.183E+02 0.360E-03 -.146E-02 -.559E-04 0.173E+02 0.108E+03 0.155E+03 -.523E+02 -.100E+03 -.173E+03 0.350E+02 -.740E+01 0.183E+02 -.360E-03 -.146E-02 0.560E-04 0.215E+02 0.145E+03 0.214E+02 -.543E+02 -.136E+03 -.745E+01 0.329E+02 -.863E+01 -.140E+02 0.116E-05 0.903E-03 -.886E-03 -.215E+02 0.145E+03 -.214E+02 0.543E+02 -.136E+03 0.745E+01 -.329E+02 -.863E+01 0.140E+02 -.112E-05 0.903E-03 0.886E-03 -.215E+02 -.145E+03 -.214E+02 0.543E+02 0.136E+03 0.745E+01 -.329E+02 0.863E+01 0.140E+02 -.116E-05 -.903E-03 0.886E-03 0.215E+02 -.145E+03 0.214E+02 -.543E+02 0.136E+03 -.745E+01 0.329E+02 0.863E+01 -.140E+02 0.112E-05 -.903E-03 -.886E-03 -.196E+02 0.380E+02 -.277E+02 0.401E+02 -.159E+02 0.399E+02 -.205E+02 -.222E+02 -.122E+02 0.748E-03 0.177E-02 0.736E-03 0.196E+02 0.380E+02 0.277E+02 -.401E+02 -.159E+02 -.399E+02 0.205E+02 -.222E+02 0.122E+02 -.748E-03 0.177E-02 -.736E-03 0.196E+02 -.380E+02 0.277E+02 -.401E+02 0.159E+02 -.399E+02 0.205E+02 0.222E+02 0.122E+02 -.748E-03 -.177E-02 -.736E-03 -.196E+02 -.380E+02 -.277E+02 0.401E+02 0.159E+02 0.399E+02 -.205E+02 0.222E+02 -.122E+02 0.748E-03 -.177E-02 0.736E-03 0.298E+02 0.165E-04 -.506E+02 -.582E+02 -.807E-12 0.278E+02 0.284E+02 -.136E-19 0.228E+02 -.214E-02 0.803E-07 -.257E-04 -.298E+02 -.165E-04 0.506E+02 0.582E+02 0.203E-11 -.278E+02 -.284E+02 0.136E-19 -.228E+02 0.214E-02 -.803E-07 0.257E-04 -.699E+02 0.419E-06 -.432E+02 0.777E+02 -.103E-11 0.455E+02 -.781E+01 0.000E+00 -.216E+01 0.752E-04 -.150E-06 0.177E-04 0.699E+02 -.419E-06 0.432E+02 -.777E+02 0.660E-12 -.455E+02 0.781E+01 0.000E+00 0.216E+01 -.752E-04 0.150E-06 -.177E-04 0.396E+02 -.505E-06 -.853E+02 -.444E+02 -.163E-11 0.923E+02 0.485E+01 0.000E+00 -.696E+01 0.161E-03 -.524E-07 0.107E-03 -.396E+02 0.505E-06 0.853E+02 0.444E+02 0.939E-12 -.923E+02 -.485E+01 0.000E+00 0.696E+01 -.161E-03 0.524E-07 -.107E-03 -.545E+02 0.414E-05 -.383E+02 0.613E+02 -.102E-11 0.409E+02 -.690E+01 0.000E+00 -.256E+01 -.424E-03 -.175E-07 -.968E-04 0.545E+02 -.414E-05 0.383E+02 -.613E+02 0.850E-12 -.409E+02 0.690E+01 0.000E+00 0.256E+01 0.424E-03 0.175E-07 0.968E-04 0.467E+02 -.976E-07 -.918E+02 -.517E+02 -.190E-11 0.986E+02 0.501E+01 0.000E+00 -.679E+01 0.639E-04 -.232E-07 0.189E-04 -.467E+02 0.976E-07 0.918E+02 0.517E+02 0.150E-11 -.986E+02 -.501E+01 0.000E+00 0.679E+01 -.639E-04 0.232E-07 -.189E-04 -.358E+02 0.283E+02 -.482E+02 0.401E+02 -.303E+02 0.533E+02 -.435E+01 0.197E+01 -.508E+01 -.369E-05 0.102E-03 -.347E-03 0.358E+02 0.283E+02 0.482E+02 -.401E+02 -.303E+02 -.533E+02 0.435E+01 0.197E+01 0.508E+01 0.372E-05 0.102E-03 0.347E-03 0.358E+02 -.283E+02 0.482E+02 -.401E+02 0.303E+02 -.533E+02 0.435E+01 -.197E+01 0.508E+01 0.369E-05 -.102E-03 0.347E-03 -.358E+02 -.283E+02 -.482E+02 0.401E+02 0.303E+02 0.533E+02 -.435E+01 -.197E+01 -.508E+01 -.372E-05 -.102E-03 -.347E-03 0.432E+02 0.661E+02 0.175E+02 -.478E+02 -.721E+02 -.191E+02 0.465E+01 0.606E+01 0.161E+01 0.421E-03 0.283E-03 -.269E-04 -.432E+02 0.661E+02 -.175E+02 0.478E+02 -.721E+02 0.191E+02 -.465E+01 0.606E+01 -.161E+01 -.422E-03 0.283E-03 0.269E-04 -.432E+02 -.661E+02 -.175E+02 0.478E+02 0.721E+02 0.191E+02 -.465E+01 -.606E+01 -.161E+01 -.421E-03 -.283E-03 0.269E-04 0.432E+02 -.661E+02 0.175E+02 -.478E+02 0.721E+02 -.191E+02 0.465E+01 -.606E+01 0.161E+01 0.422E-03 -.283E-03 -.269E-04 -.628E+02 -.191E+02 0.462E+02 0.698E+02 0.188E+02 -.498E+02 -.699E+01 0.327E+00 0.356E+01 -.501E-03 0.277E-03 0.288E-03 0.628E+02 -.191E+02 -.462E+02 -.698E+02 0.188E+02 0.498E+02 0.699E+01 0.327E+00 -.356E+01 0.501E-03 0.277E-03 -.288E-03 0.628E+02 0.191E+02 -.462E+02 -.698E+02 -.188E+02 0.498E+02 0.699E+01 -.327E+00 -.356E+01 0.501E-03 -.277E-03 -.288E-03 -.628E+02 0.191E+02 0.462E+02 0.698E+02 -.188E+02 -.498E+02 -.699E+01 -.327E+00 0.356E+01 -.501E-03 -.277E-03 0.288E-03 -.188E+02 -.468E+02 -.232E+02 0.201E+02 0.505E+02 0.301E+02 -.123E+01 -.368E+01 -.687E+01 -.246E-03 -.225E-04 -.420E-03 0.188E+02 -.468E+02 0.232E+02 -.201E+02 0.505E+02 -.301E+02 0.123E+01 -.368E+01 0.687E+01 0.246E-03 -.225E-04 0.420E-03 0.188E+02 0.468E+02 0.232E+02 -.201E+02 -.505E+02 -.301E+02 0.123E+01 0.368E+01 0.687E+01 0.246E-03 0.225E-04 0.420E-03 -.188E+02 0.468E+02 -.232E+02 0.201E+02 -.505E+02 0.301E+02 -.123E+01 0.368E+01 -.687E+01 -.246E-03 0.225E-04 -.420E-03 -.331E+02 0.153E+02 0.586E+02 0.362E+02 -.126E+02 -.655E+02 -.310E+01 -.267E+01 0.696E+01 0.933E-05 0.274E-03 -.187E-03 0.331E+02 0.153E+02 -.586E+02 -.362E+02 -.126E+02 0.655E+02 0.310E+01 -.267E+01 -.696E+01 -.928E-05 0.274E-03 0.187E-03 0.331E+02 -.153E+02 -.586E+02 -.362E+02 0.126E+02 0.655E+02 0.310E+01 0.267E+01 -.696E+01 -.933E-05 -.274E-03 0.187E-03 -.331E+02 -.153E+02 0.586E+02 0.362E+02 0.126E+02 -.655E+02 -.310E+01 0.267E+01 0.696E+01 0.928E-05 -.274E-03 -.187E-03 -.423E+02 0.681E+02 -.120E+02 0.469E+02 -.741E+02 0.148E+02 -.460E+01 0.599E+01 -.279E+01 0.482E-04 -.159E-04 -.115E-03 0.423E+02 0.681E+02 0.120E+02 -.469E+02 -.741E+02 -.148E+02 0.460E+01 0.599E+01 0.279E+01 -.483E-04 -.160E-04 0.115E-03 0.423E+02 -.681E+02 0.120E+02 -.469E+02 0.741E+02 -.148E+02 0.460E+01 -.599E+01 0.279E+01 -.482E-04 0.159E-04 0.115E-03 -.423E+02 -.681E+02 -.120E+02 0.469E+02 0.741E+02 0.148E+02 -.460E+01 -.599E+01 -.279E+01 0.483E-04 0.160E-04 -.115E-03 -.170E+01 0.807E+02 -.496E+01 0.229E+01 -.884E+02 0.461E+01 -.627E+00 0.765E+01 0.319E+00 0.993E-04 0.339E-03 0.119E-03 0.170E+01 0.807E+02 0.496E+01 -.229E+01 -.884E+02 -.461E+01 0.627E+00 0.765E+01 -.319E+00 -.993E-04 0.339E-03 -.119E-03 0.170E+01 -.807E+02 0.496E+01 -.229E+01 0.884E+02 -.461E+01 0.627E+00 -.765E+01 -.319E+00 -.993E-04 -.339E-03 -.119E-03 -.170E+01 -.807E+02 -.496E+01 0.229E+01 0.884E+02 0.461E+01 -.627E+00 -.765E+01 0.319E+00 0.993E-04 -.339E-03 0.119E-03 0.430E+02 -.967E+01 0.219E+02 -.495E+02 0.113E+02 -.259E+02 0.648E+01 -.168E+01 0.395E+01 -.477E-04 0.192E-03 0.327E-04 -.430E+02 -.967E+01 -.219E+02 0.495E+02 0.113E+02 0.259E+02 -.648E+01 -.168E+01 -.395E+01 0.477E-04 0.192E-03 -.327E-04 -.430E+02 0.967E+01 -.219E+02 0.495E+02 -.113E+02 0.259E+02 -.648E+01 0.168E+01 -.395E+01 0.477E-04 -.192E-03 -.327E-04 0.430E+02 0.967E+01 0.219E+02 -.495E+02 -.113E+02 -.259E+02 0.648E+01 0.168E+01 0.395E+01 -.477E-04 -.192E-03 0.327E-04 -.594E+02 0.519E-05 0.176E+02 0.664E+02 0.443E-12 -.202E+02 -.697E+01 0.169E-20 0.260E+01 -.222E-03 0.659E-07 -.624E-04 0.594E+02 -.519E-05 -.176E+02 -.664E+02 -.154E-12 0.202E+02 0.697E+01 -.169E-20 -.260E+01 0.222E-03 -.659E-07 0.624E-04 0.133E+02 0.113E-05 -.798E+02 -.137E+02 0.483E-13 0.880E+02 0.429E+00 0.212E-21 -.811E+01 -.265E-03 0.758E-08 0.615E-04 -.133E+02 -.113E-05 0.798E+02 0.137E+02 0.847E-12 -.880E+02 -.429E+00 -.212E-21 0.811E+01 0.265E-03 -.758E-08 -.615E-04 ----------------------------------------------------------------------------------------------- -.928E-10 -.910E-10 -.401E-10 0.195E-13 0.394E-12 0.142E-13 -.622E-14 0.266E-14 0.711E-14 -.366E-10 -.720E-11 0.161E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34516 0.00000 3.86395 0.006399 0.000000 0.010159 5.47681 0.00000 5.51919 -0.006399 0.000000 -0.010159 2.97553 0.00000 8.95385 0.002498 0.000000 0.002026 15.84644 0.00000 0.42928 -0.002498 0.000000 -0.002026 22.79534 4.93308 7.87213 -0.002216 0.005303 0.001694 15.69327 4.93308 1.43671 0.002216 0.005303 -0.001694 5.85995 3.09224 1.47386 0.002216 -0.005303 -0.001694 12.96202 3.09224 7.90928 -0.002216 -0.005303 0.001694 9.41098 0.00000 4.69157 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.49432 4.01266 4.71014 0.000000 0.000000 -0.000000 14.32765 4.01266 4.67299 0.000000 0.000000 -0.000000 19.45355 3.99471 2.21653 0.015344 -0.000810 0.001195 19.03506 3.99471 7.09231 -0.015344 -0.000810 -0.001195 9.20174 4.03062 7.12946 -0.015344 0.000810 -0.001195 9.62023 4.03062 2.25367 0.015344 0.000810 0.001195 21.11881 5.31860 4.81451 -0.004692 -0.027558 -0.001876 17.36981 5.31860 4.49433 0.004692 -0.027558 0.001876 7.53648 2.70672 4.53148 0.004692 0.027558 0.001876 11.28548 2.70672 4.85166 -0.004692 0.027558 -0.001876 16.88962 2.73223 9.22997 0.029162 0.005955 0.012804 21.59900 2.73223 0.07887 -0.029162 0.005955 -0.012804 11.76568 5.29310 0.11602 -0.029162 -0.005955 -0.012804 7.05629 5.29310 9.26712 0.029162 -0.005955 0.012804 3.74988 0.00000 2.72544 0.004641 0.000000 -0.006478 15.07209 0.00000 6.65770 -0.004641 0.000000 0.006478 2.13980 0.00000 5.96226 -0.001112 0.000000 -0.009171 16.68217 0.00000 3.42088 0.001112 0.000000 0.009171 23.15583 6.25312 1.16064 -0.002805 -0.003840 0.004885 15.33279 6.25312 8.14820 0.002805 -0.003840 -0.004885 5.49947 1.77220 8.18535 0.002805 0.003840 -0.004885 13.32250 1.77220 1.19779 -0.002805 0.003840 0.004885 20.27735 3.84340 8.66721 0.002960 -0.008023 0.001183 18.21127 3.84340 0.64162 -0.002960 -0.008023 -0.001183 8.37795 4.18192 0.67877 -0.002960 0.008023 -0.001183 10.44402 4.18192 8.70436 0.002960 0.008023 0.001183 20.67466 4.18265 3.96302 -0.000060 0.012563 0.009130 17.81395 4.18265 5.34582 0.000060 0.012563 -0.009130 7.98063 3.84268 5.38296 0.000060 -0.012563 -0.009130 10.84134 3.84268 4.00017 -0.000060 -0.012563 0.009130 20.55443 5.18125 6.16859 0.008404 0.011538 -0.007523 17.93419 5.18125 3.14025 -0.008404 0.011538 0.007523 8.10087 2.84407 3.17739 -0.008404 -0.011538 0.007523 10.72110 2.84407 6.20574 0.008404 -0.011538 -0.007523 20.68478 6.61103 4.18468 -0.000687 -0.006949 0.001024 17.80384 6.61103 5.12416 0.000687 -0.006949 -0.001024 7.97051 1.41429 5.16131 0.000687 0.006949 -0.001024 10.85146 1.41429 4.22183 -0.000687 0.006949 0.001024 20.25194 1.43285 9.00331 -0.002682 -0.000734 -0.001436 18.23668 1.43285 0.30553 0.002682 -0.000734 0.001436 8.40335 6.59248 0.34268 0.002682 0.000734 0.001436 10.41862 6.59248 9.04046 -0.002682 0.000734 -0.001436 21.07328 2.96006 1.46549 0.006711 -0.000681 0.008340 17.41533 2.96006 7.84335 -0.006711 -0.000681 -0.008340 7.58201 5.06526 7.88050 -0.006711 0.000681 -0.008340 11.23996 5.06526 1.50264 0.006711 0.000681 0.008340 22.60523 5.36838 4.89380 0.004018 0.006754 0.003381 15.88339 5.36838 4.41503 -0.004018 0.006754 -0.003381 6.05007 2.65695 4.45218 -0.004018 -0.006754 -0.003381 12.77190 2.65695 4.93095 0.004018 -0.006754 0.003381 3.40450 2.70927 0.17126 0.022966 -0.013036 0.002073 15.41747 2.70927 9.21188 -0.022966 -0.013036 -0.002073 25.25079 5.31605 9.17473 -0.022966 0.013036 -0.002073 13.23783 5.31605 0.13411 0.022966 0.013036 0.002073 0.56011 0.00000 2.01178 -0.005087 0.000000 -0.040677 18.26186 0.00000 7.37135 0.005087 0.000000 0.040677 9.96949 0.00000 6.64895 0.003356 0.000000 -0.021639 8.85248 0.00000 2.73419 -0.003356 0.000000 0.021639 3.63163 2.74790 6.11660 -0.016716 -0.003297 -0.009755 15.19034 2.74790 3.26654 0.016716 -0.003297 0.009755 25.02367 5.27742 3.22939 0.016716 0.003297 0.009755 13.46495 5.27742 6.07945 -0.016716 0.003297 -0.009755 20.17481 5.81882 1.56319 -0.007070 0.016322 -0.018919 18.31381 5.81882 7.74565 0.007070 0.016322 0.018919 8.48048 2.20651 7.78280 0.007070 -0.016322 0.018919 10.34148 2.20651 1.60034 -0.007070 -0.016322 -0.018919 19.81788 2.40092 6.02801 0.002093 -0.003366 -0.014375 18.67074 2.40092 3.28083 -0.002093 -0.003366 0.014375 8.83742 5.62441 3.31798 -0.002093 0.003366 0.014375 9.98455 5.62441 6.06516 0.002093 0.003366 -0.014375 3.57347 3.00471 3.20489 0.009330 0.009920 0.010842 15.24850 3.00471 6.17825 -0.009330 0.009920 -0.010842 25.08183 5.02061 6.14110 -0.009330 -0.009920 -0.010842 13.40679 5.02061 3.16774 0.009330 -0.009920 0.010842 12.30377 0.00000 7.83050 -0.001434 0.000000 -0.013670 6.51820 0.00000 1.55264 0.001434 0.000000 0.013670 1.50020 0.00000 2.29271 0.013746 0.000000 0.017444 17.32177 0.00000 7.09043 -0.013746 0.000000 -0.017444 0.01891 0.00000 2.81693 -0.007976 0.000000 0.024612 18.80306 0.00000 6.56621 0.007976 0.000000 -0.024612 10.90084 0.00000 7.01143 -0.028911 0.000000 0.004163 7.92113 0.00000 2.37171 0.028911 0.000000 -0.004163 9.39728 0.00000 7.43427 0.008157 0.000000 0.010364 9.42469 0.00000 1.94887 -0.008157 0.000000 -0.010364 4.25431 2.44008 6.84714 -0.005331 0.002554 0.003432 14.56766 2.44008 2.53600 0.005331 0.002554 -0.003432 24.40098 5.58524 2.49885 0.005331 -0.002554 -0.003432 14.08764 5.58524 6.80999 -0.005331 -0.002554 0.003432 3.05520 1.96976 5.92162 0.018284 0.016105 0.004942 15.76677 1.96976 3.46152 -0.018284 0.016105 -0.004942 25.60009 6.05557 3.42437 -0.018284 -0.016105 -0.004942 12.88853 6.05557 5.88447 0.018284 -0.016105 0.004942 21.06595 5.78148 1.13695 0.005427 -0.005078 -0.012827 17.42266 5.78148 8.17189 -0.005427 -0.005078 0.012827 7.58934 2.24384 8.20904 -0.005427 0.005078 0.012827 11.23263 2.24384 1.17410 0.005427 0.005078 -0.012827 20.35142 6.27601 2.42027 0.001242 -0.003301 0.007436 18.13720 6.27601 6.88857 -0.001242 -0.003301 -0.007436 8.30388 1.74932 6.92572 -0.001242 0.003301 -0.007436 10.51809 1.74932 2.45742 0.001242 0.003301 0.007436 20.21512 2.71617 5.18429 -0.008430 -0.008257 0.009826 18.27350 2.71617 4.12455 0.008430 -0.008257 -0.009826 8.44017 5.30916 4.16170 0.008430 0.008257 -0.009826 10.38179 5.30916 5.22144 -0.008430 0.008257 0.009826 20.39486 1.67550 6.35390 0.001825 0.009346 0.010999 18.09376 1.67550 2.95494 -0.001825 0.009346 -0.010999 8.26044 6.34983 2.99209 -0.001825 -0.009346 -0.010999 10.56153 6.34983 6.39105 0.001825 -0.009346 0.010999 3.64628 2.01848 3.15789 -0.009193 -0.008036 -0.014125 15.17569 2.01848 6.22524 0.009193 -0.008036 0.014125 25.00902 6.00685 6.18809 0.009193 0.008036 0.014125 13.47960 6.00685 3.12074 -0.009193 0.008036 -0.014125 22.41121 3.20620 2.62462 0.003649 -0.009318 0.003090 16.07741 3.20620 6.68422 -0.003649 -0.009318 -0.003090 6.24409 4.81912 6.72137 -0.003649 0.009318 -0.003090 12.57788 4.81912 2.66177 0.003649 0.009318 0.003090 13.24632 0.00000 7.51473 -0.004530 0.000000 0.002185 5.57565 0.00000 1.86840 0.004530 0.000000 -0.002185 12.28294 0.00000 8.81155 0.003869 0.000000 0.020864 6.53902 0.00000 0.57159 -0.003869 0.000000 -0.020864 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3149961003 eV energy without entropy= -689.3149961003 energy(sigma->0) = -689.31499610 d Force = 0.2275255E-03[-0.283E-04, 0.483E-03] d Energy = 0.2485220E-03-0.210E-04 d Force = 0.1381522E+01[ 0.138E+01, 0.138E+01] d Ewald = 0.1608467E+01-0.227E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.7388778E-04 (-0.5439819E-02) number of electron 560.0000001 magnetization augmentation part 35.1302505 magnetization free energy = -0.676718027629E+03 energy without entropy= -0.676718027629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.9642010E-04 (-0.1245374E-03) number of electron 560.0000001 magnetization augmentation part 35.1312216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9856 0.9856 free energy = -0.676718124049E+03 energy without entropy= -0.676718124049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.7931107E-05 (-0.2980804E-05) number of electron 560.0000001 magnetization augmentation part 35.1312216 magnetization free energy = -0.676718116118E+03 energy without entropy= -0.676718116118E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3689 2 -35.3689 3 -34.8580 4 -34.8580 5 -34.8087 6 -34.8087 7 -34.8087 8 -34.8087 9 -38.9924 10 -38.7666 11 -38.8932 12 -38.8932 13 -38.8510 14 -38.8510 15 -38.8510 16 -38.8510 17 -95.1123 18 -95.1123 19 -95.1123 20 -95.1123 21 -94.6033 22 -94.6033 23 -94.6033 24 -94.6033 25 -93.7703 26 -93.7703 27 -93.5300 28 -93.5300 29 -93.1144 30 -93.1144 31 -93.1144 32 -93.1144 33 -74.2125 34 -74.2125 35 -74.2125 36 -74.2125 37 -74.6705 38 -74.6705 39 -74.6705 40 -74.6705 41 -74.5585 42 -74.5585 43 -74.5585 44 -74.5585 45 -74.8026 46 -74.8026 47 -74.8026 48 -74.8026 49 -74.2279 50 -74.2279 51 -74.2279 52 -74.2279 53 -74.3019 54 -74.3019 55 -74.3019 56 -74.3019 57 -74.6889 58 -74.6889 59 -74.6889 60 -74.6889 61 -73.9520 62 -73.9520 63 -73.9520 64 -73.9520 65 -75.0066 66 -75.0066 67 -74.7766 68 -74.7766 69 -75.0696 70 -75.0696 71 -75.0696 72 -75.0696 73 -74.6814 74 -74.6814 75 -74.6814 76 -74.6814 77 -75.1051 78 -75.1050 79 -75.1051 80 -75.1050 81 -74.9280 82 -74.9280 83 -74.9280 84 -74.9280 85 -75.0285 86 -75.0285 87 -38.5457 88 -38.5457 89 -38.9742 90 -38.9742 91 -37.9299 92 -37.9299 93 -38.8392 94 -38.8392 95 -38.1332 96 -38.1331 97 -38.1332 98 -38.1331 99 -38.6559 100 -38.6560 101 -38.6559 102 -38.6560 103 -38.0690 104 -38.0690 105 -38.0690 106 -38.0690 107 -38.3276 108 -38.3276 109 -38.3276 110 -38.3276 111 -38.6580 112 -38.6580 113 -38.6580 114 -38.6580 115 -38.6625 116 -38.6624 117 -38.6625 118 -38.6624 119 -38.4280 120 -38.4280 121 -38.4280 122 -38.4280 123 -38.1678 124 -38.1678 125 -38.1678 126 -38.1678 127 -38.4978 128 -38.4978 129 -38.6941 130 -38.6941 E-fermi : -0.0505 XC(G=0): -8.6464 alpha+bet : -7.8955 Fermi energy: -0.0504899092 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0910 2.00000 2 -28.0910 2.00000 3 -27.6041 2.00000 4 -27.6039 2.00000 5 -27.5480 2.00000 6 -27.5479 2.00000 7 -27.5412 2.00000 8 -27.5411 2.00000 9 -23.5680 2.00000 10 -23.5580 2.00000 11 -23.4933 2.00000 12 -23.4897 2.00000 13 -23.0406 2.00000 14 -23.0355 2.00000 15 -22.9835 2.00000 16 -22.9790 2.00000 17 -19.9248 2.00000 18 -19.9026 2.00000 19 -19.8397 2.00000 20 -19.8273 2.00000 21 -19.7928 2.00000 22 -19.7921 2.00000 23 -19.7683 2.00000 24 -19.7207 2.00000 25 -19.6813 2.00000 26 -19.6804 2.00000 27 -19.6743 2.00000 28 -19.6303 2.00000 29 -19.6262 2.00000 30 -19.6172 2.00000 31 -19.5759 2.00000 32 -19.5757 2.00000 33 -19.5593 2.00000 34 -19.5514 2.00000 35 -19.5391 2.00000 36 -19.5088 2.00000 37 -19.3668 2.00000 38 -19.3471 2.00000 39 -19.3132 2.00000 40 -19.3084 2.00000 41 -19.2988 2.00000 42 -19.2949 2.00000 43 -19.2507 2.00000 44 -19.2417 2.00000 45 -19.2375 2.00000 46 -19.2358 2.00000 47 -19.2020 2.00000 48 -19.1865 2.00000 49 -19.1581 2.00000 50 -19.1417 2.00000 51 -18.8985 2.00000 52 -18.8548 2.00000 53 -18.8352 2.00000 54 -18.8181 2.00000 55 -18.8087 2.00000 56 -18.7923 2.00000 57 -18.7695 2.00000 58 -18.7686 2.00000 59 -18.7371 2.00000 60 -18.7240 2.00000 61 -18.6834 2.00000 62 -18.6685 2.00000 63 -13.4403 2.00000 64 -13.4393 2.00000 65 -13.1381 2.00000 66 -13.1354 2.00000 67 -12.8896 2.00000 68 -12.8864 2.00000 69 -12.7480 2.00000 70 -12.7455 2.00000 71 -11.6139 2.00000 72 -11.6135 2.00000 73 -11.5911 2.00000 74 -11.5887 2.00000 75 -11.5531 2.00000 76 -11.5529 2.00000 77 -11.1634 2.00000 78 -11.1559 2.00000 79 -11.1420 2.00000 80 -11.1355 2.00000 81 -11.1213 2.00000 82 -11.1184 2.00000 83 -11.1113 2.00000 84 -11.1018 2.00000 85 -11.0913 2.00000 86 -11.0859 2.00000 87 -11.0694 2.00000 88 -11.0661 2.00000 89 -11.0436 2.00000 90 -11.0405 2.00000 91 -11.0402 2.00000 92 -11.0379 2.00000 93 -11.0289 2.00000 94 -11.0272 2.00000 95 -9.5888 2.00000 96 -9.4035 2.00000 97 -9.3523 2.00000 98 -9.1775 2.00000 99 -8.9718 2.00000 100 -8.7369 2.00000 101 -8.7311 2.00000 102 -8.6104 2.00000 103 -8.0732 2.00000 104 -7.9887 2.00000 105 -7.7847 2.00000 106 -7.7564 2.00000 107 -7.7448 2.00000 108 -7.7405 2.00000 109 -7.6834 2.00000 110 -7.6667 2.00000 111 -7.5671 2.00000 112 -7.5578 2.00000 113 -7.5150 2.00000 114 -7.5053 2.00000 115 -7.4799 2.00000 116 -7.4665 2.00000 117 -7.4331 2.00000 118 -7.4237 2.00000 119 -7.3900 2.00000 120 -7.2849 2.00000 121 -7.2743 2.00000 122 -7.2371 2.00000 123 -7.1704 2.00000 124 -7.1298 2.00000 125 -7.0673 2.00000 126 -7.0147 2.00000 127 -6.9919 2.00000 128 -6.8343 2.00000 129 -6.8333 2.00000 130 -6.7369 2.00000 131 -6.6899 2.00000 132 -6.6717 2.00000 133 -6.6627 2.00000 134 -6.6108 2.00000 135 -6.5728 2.00000 136 -6.5592 2.00000 137 -6.4128 2.00000 138 -6.3502 2.00000 139 -6.2625 2.00000 140 -6.2556 2.00000 141 -6.2343 2.00000 142 -6.1110 2.00000 143 -6.1072 2.00000 144 -6.1041 2.00000 145 -5.8917 2.00000 146 -5.8815 2.00000 147 -5.7063 2.00000 148 -5.6689 2.00000 149 -5.4297 2.00000 150 -5.3829 2.00000 151 -5.2193 2.00000 152 -5.1837 2.00000 153 -5.0126 2.00000 154 -4.9410 2.00000 155 -4.9343 2.00000 156 -4.8042 2.00000 157 -4.8035 2.00000 158 -4.7587 2.00000 159 -4.6518 2.00000 160 -4.6423 2.00000 161 -4.6178 2.00000 162 -4.5537 2.00000 163 -4.5065 2.00000 164 -4.4769 2.00000 165 -4.3545 2.00000 166 -4.3397 2.00000 167 -4.1519 2.00000 168 -4.1329 2.00000 169 -3.8938 2.00000 170 -3.8030 2.00000 171 -3.7885 2.00000 172 -3.7809 2.00000 173 -3.6936 2.00000 174 -3.6690 2.00000 175 -3.6024 2.00000 176 -3.5445 2.00000 177 -3.4922 2.00000 178 -3.4573 2.00000 179 -3.4553 2.00000 180 -3.3888 2.00000 181 -3.3314 2.00000 182 -3.2817 2.00000 183 -3.2668 2.00000 184 -3.2383 2.00000 185 -3.2277 2.00000 186 -3.2175 2.00000 187 -3.1800 2.00000 188 -3.1673 2.00000 189 -3.0924 2.00000 190 -3.0911 2.00000 191 -3.0893 2.00000 192 -3.0135 2.00000 193 -2.9482 2.00000 194 -2.9432 2.00000 195 -2.8762 2.00000 196 -2.8481 2.00000 197 -2.8330 2.00000 198 -2.8100 2.00000 199 -2.7721 2.00000 200 -2.7400 2.00000 201 -2.7296 2.00000 202 -2.7069 2.00000 203 -2.5566 2.00000 204 -2.5110 2.00000 205 -2.5102 2.00000 206 -2.4783 2.00000 207 -2.4763 2.00000 208 -2.4627 2.00000 209 -2.3731 2.00000 210 -2.3394 2.00000 211 -2.3328 2.00000 212 -2.3243 2.00000 213 -2.2761 2.00000 214 -2.2471 2.00000 215 -2.2381 2.00000 216 -2.2026 2.00000 217 -2.1494 2.00000 218 -2.1071 2.00000 219 -1.9934 2.00000 220 -1.9670 2.00000 221 -1.9435 2.00000 222 -1.8929 2.00000 223 -1.8118 2.00000 224 -1.8114 2.00000 225 -1.7850 2.00000 226 -1.7809 2.00000 227 -1.7470 2.00000 228 -1.6524 2.00000 229 -1.6399 2.00000 230 -1.6329 2.00000 231 -1.5685 2.00000 232 -1.5674 2.00000 233 -1.5372 2.00000 234 -1.5198 2.00000 235 -1.4295 2.00000 236 -1.4227 2.00000 237 -1.3993 2.00000 238 -1.3862 2.00000 239 -1.3626 2.00000 240 -1.3394 2.00000 241 -1.3253 2.00000 242 -1.3053 2.00000 243 -1.2945 2.00000 244 -1.2863 2.00000 245 -1.2363 2.00000 246 -1.2282 2.00000 247 -1.2148 2.00000 248 -1.1897 2.00000 249 -1.1649 2.00000 250 -1.1433 2.00000 251 -1.0960 2.00000 252 -1.0715 2.00000 253 -1.0693 2.00000 254 -1.0664 2.00000 255 -1.0269 2.00000 256 -0.9859 2.00000 257 -0.9728 2.00000 258 -0.9321 2.00000 259 -0.9271 2.00000 260 -0.9101 2.00000 261 -0.8868 2.00000 262 -0.8855 2.00000 263 -0.8766 2.00000 264 -0.8681 2.00000 265 -0.8390 2.00000 266 -0.8274 2.00000 267 -0.7659 2.00000 268 -0.7261 2.00000 269 -0.7008 2.00000 270 -0.6519 2.00000 271 -0.6382 2.00000 272 -0.6306 2.00000 273 -0.6139 2.00000 274 -0.6044 2.00000 275 -0.5674 2.00000 276 -0.5440 2.00000 277 -0.4620 2.00000 278 -0.4603 2.00000 279 -0.3601 2.00000 280 -0.3238 2.00000 281 4.6509 0.00000 282 5.7696 0.00000 283 5.9360 0.00000 284 6.3777 0.00000 285 6.4049 0.00000 286 6.5406 0.00000 287 6.5434 0.00000 288 6.6700 0.00000 289 6.8402 0.00000 290 6.8846 0.00000 291 7.0854 0.00000 292 7.1367 0.00000 293 7.1818 0.00000 294 7.2439 0.00000 295 7.2788 0.00000 296 7.3228 0.00000 297 7.3674 0.00000 298 7.3946 0.00000 299 7.6441 0.00000 300 7.6991 0.00000 301 7.7278 0.00000 302 7.7373 0.00000 303 7.7390 0.00000 304 7.7663 0.00000 305 7.7937 0.00000 306 7.8559 0.00000 307 7.8860 0.00000 308 7.9143 0.00000 309 7.9190 0.00000 310 7.9490 0.00000 311 7.9678 0.00000 312 7.9814 0.00000 313 8.0066 0.00000 314 8.0551 0.00000 315 8.1057 0.00000 316 8.1145 0.00000 317 8.1254 0.00000 318 8.1719 0.00000 319 8.1913 0.00000 320 8.2038 0.00000 321 8.2523 0.00000 322 8.2898 0.00000 323 8.3125 0.00000 324 8.4266 0.00000 325 8.4305 0.00000 326 8.4399 0.00000 327 8.4428 0.00000 328 8.4493 0.00000 329 8.5334 0.00000 330 8.5563 0.00000 331 8.6330 0.00000 332 8.6350 0.00000 333 8.6439 0.00000 334 8.6983 0.00000 335 8.7127 0.00000 336 8.7835 0.00000 337 8.8218 0.00000 338 8.8408 0.00000 339 8.9123 0.00000 340 8.9300 0.00000 341 8.9400 0.00000 342 8.9713 0.00000 343 9.0185 0.00000 344 9.0340 0.00000 345 9.0431 0.00000 346 9.1288 0.00000 347 9.1349 0.00000 348 9.1442 0.00000 349 9.1720 0.00000 350 9.1794 0.00000 351 9.2182 0.00000 352 9.2404 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0910 2.00000 2 -28.0910 2.00000 3 -27.6040 2.00000 4 -27.6040 2.00000 5 -27.5479 2.00000 6 -27.5479 2.00000 7 -27.5411 2.00000 8 -27.5411 2.00000 9 -23.5672 2.00000 10 -23.5588 2.00000 11 -23.4941 2.00000 12 -23.4889 2.00000 13 -23.0411 2.00000 14 -23.0349 2.00000 15 -22.9829 2.00000 16 -22.9796 2.00000 17 -19.9203 2.00000 18 -19.9079 2.00000 19 -19.8369 2.00000 20 -19.8262 2.00000 21 -19.7943 2.00000 22 -19.7931 2.00000 23 -19.7667 2.00000 24 -19.7282 2.00000 25 -19.6826 2.00000 26 -19.6778 2.00000 27 -19.6666 2.00000 28 -19.6306 2.00000 29 -19.6233 2.00000 30 -19.6224 2.00000 31 -19.5831 2.00000 32 -19.5749 2.00000 33 -19.5543 2.00000 34 -19.5505 2.00000 35 -19.5405 2.00000 36 -19.5080 2.00000 37 -19.3659 2.00000 38 -19.3477 2.00000 39 -19.3152 2.00000 40 -19.3041 2.00000 41 -19.2991 2.00000 42 -19.2970 2.00000 43 -19.2462 2.00000 44 -19.2457 2.00000 45 -19.2416 2.00000 46 -19.2352 2.00000 47 -19.1942 2.00000 48 -19.1904 2.00000 49 -19.1543 2.00000 50 -19.1460 2.00000 51 -18.8984 2.00000 52 -18.8553 2.00000 53 -18.8351 2.00000 54 -18.8188 2.00000 55 -18.8087 2.00000 56 -18.7915 2.00000 57 -18.7689 2.00000 58 -18.7685 2.00000 59 -18.7369 2.00000 60 -18.7243 2.00000 61 -18.6838 2.00000 62 -18.6683 2.00000 63 -13.4401 2.00000 64 -13.4394 2.00000 65 -13.1382 2.00000 66 -13.1351 2.00000 67 -12.8883 2.00000 68 -12.8878 2.00000 69 -12.7470 2.00000 70 -12.7464 2.00000 71 -11.6141 2.00000 72 -11.6136 2.00000 73 -11.5904 2.00000 74 -11.5895 2.00000 75 -11.5530 2.00000 76 -11.5529 2.00000 77 -11.1603 2.00000 78 -11.1601 2.00000 79 -11.1398 2.00000 80 -11.1394 2.00000 81 -11.1151 2.00000 82 -11.1143 2.00000 83 -11.1123 2.00000 84 -11.1112 2.00000 85 -11.0871 2.00000 86 -11.0868 2.00000 87 -11.0681 2.00000 88 -11.0680 2.00000 89 -11.0426 2.00000 90 -11.0423 2.00000 91 -11.0392 2.00000 92 -11.0391 2.00000 93 -11.0279 2.00000 94 -11.0279 2.00000 95 -9.5830 2.00000 96 -9.4126 2.00000 97 -9.3477 2.00000 98 -9.1900 2.00000 99 -8.9339 2.00000 100 -8.7815 2.00000 101 -8.7233 2.00000 102 -8.6024 2.00000 103 -8.0476 2.00000 104 -8.0156 2.00000 105 -7.7943 2.00000 106 -7.7618 2.00000 107 -7.7340 2.00000 108 -7.7094 2.00000 109 -7.6950 2.00000 110 -7.6357 2.00000 111 -7.6108 2.00000 112 -7.5527 2.00000 113 -7.5434 2.00000 114 -7.5243 2.00000 115 -7.4723 2.00000 116 -7.4380 2.00000 117 -7.4213 2.00000 118 -7.4048 2.00000 119 -7.3775 2.00000 120 -7.3222 2.00000 121 -7.2686 2.00000 122 -7.2127 2.00000 123 -7.1802 2.00000 124 -7.1465 2.00000 125 -7.0531 2.00000 126 -7.0156 2.00000 127 -6.9665 2.00000 128 -6.9615 2.00000 129 -6.7858 2.00000 130 -6.7311 2.00000 131 -6.6724 2.00000 132 -6.6688 2.00000 133 -6.6403 2.00000 134 -6.6064 2.00000 135 -6.5706 2.00000 136 -6.5555 2.00000 137 -6.4342 2.00000 138 -6.3417 2.00000 139 -6.2696 2.00000 140 -6.2491 2.00000 141 -6.2451 2.00000 142 -6.1122 2.00000 143 -6.1071 2.00000 144 -6.1025 2.00000 145 -5.9002 2.00000 146 -5.8741 2.00000 147 -5.6985 2.00000 148 -5.6750 2.00000 149 -5.4128 2.00000 150 -5.3938 2.00000 151 -5.2441 2.00000 152 -5.1820 2.00000 153 -4.9941 2.00000 154 -4.9705 2.00000 155 -4.8628 2.00000 156 -4.8210 2.00000 157 -4.7584 2.00000 158 -4.7339 2.00000 159 -4.7183 2.00000 160 -4.6546 2.00000 161 -4.6353 2.00000 162 -4.5515 2.00000 163 -4.4875 2.00000 164 -4.4830 2.00000 165 -4.3598 2.00000 166 -4.3509 2.00000 167 -4.1588 2.00000 168 -4.1290 2.00000 169 -3.9084 2.00000 170 -3.8124 2.00000 171 -3.7780 2.00000 172 -3.7673 2.00000 173 -3.6848 2.00000 174 -3.6763 2.00000 175 -3.6094 2.00000 176 -3.5662 2.00000 177 -3.4756 2.00000 178 -3.4732 2.00000 179 -3.4516 2.00000 180 -3.4046 2.00000 181 -3.3265 2.00000 182 -3.2864 2.00000 183 -3.2598 2.00000 184 -3.2418 2.00000 185 -3.1947 2.00000 186 -3.1907 2.00000 187 -3.1695 2.00000 188 -3.1405 2.00000 189 -3.1404 2.00000 190 -3.0976 2.00000 191 -3.0719 2.00000 192 -3.0088 2.00000 193 -2.9597 2.00000 194 -2.9386 2.00000 195 -2.9218 2.00000 196 -2.8496 2.00000 197 -2.8322 2.00000 198 -2.7832 2.00000 199 -2.7524 2.00000 200 -2.7468 2.00000 201 -2.7404 2.00000 202 -2.6905 2.00000 203 -2.5260 2.00000 204 -2.5150 2.00000 205 -2.5073 2.00000 206 -2.4949 2.00000 207 -2.4742 2.00000 208 -2.4697 2.00000 209 -2.3843 2.00000 210 -2.3481 2.00000 211 -2.3220 2.00000 212 -2.3193 2.00000 213 -2.2714 2.00000 214 -2.2477 2.00000 215 -2.2406 2.00000 216 -2.2062 2.00000 217 -2.1409 2.00000 218 -2.1158 2.00000 219 -1.9800 2.00000 220 -1.9671 2.00000 221 -1.9483 2.00000 222 -1.9480 2.00000 223 -1.8265 2.00000 224 -1.8078 2.00000 225 -1.7734 2.00000 226 -1.7573 2.00000 227 -1.7054 2.00000 228 -1.6804 2.00000 229 -1.6460 2.00000 230 -1.6412 2.00000 231 -1.5599 2.00000 232 -1.5550 2.00000 233 -1.5498 2.00000 234 -1.4912 2.00000 235 -1.4697 2.00000 236 -1.4041 2.00000 237 -1.4014 2.00000 238 -1.3791 2.00000 239 -1.3507 2.00000 240 -1.3433 2.00000 241 -1.3415 2.00000 242 -1.3215 2.00000 243 -1.2802 2.00000 244 -1.2638 2.00000 245 -1.2517 2.00000 246 -1.2447 2.00000 247 -1.1909 2.00000 248 -1.1876 2.00000 249 -1.1739 2.00000 250 -1.1195 2.00000 251 -1.0987 2.00000 252 -1.0977 2.00000 253 -1.0805 2.00000 254 -1.0548 2.00000 255 -1.0414 2.00000 256 -0.9832 2.00000 257 -0.9639 2.00000 258 -0.9334 2.00000 259 -0.9264 2.00000 260 -0.9160 2.00000 261 -0.9047 2.00000 262 -0.8927 2.00000 263 -0.8797 2.00000 264 -0.8769 2.00000 265 -0.8025 2.00000 266 -0.7966 2.00000 267 -0.7758 2.00000 268 -0.7186 2.00000 269 -0.6893 2.00000 270 -0.6511 2.00000 271 -0.6454 2.00000 272 -0.6341 2.00000 273 -0.6251 2.00000 274 -0.6135 2.00000 275 -0.5602 2.00000 276 -0.5568 2.00000 277 -0.5083 2.00000 278 -0.3871 2.00000 279 -0.3719 2.00000 280 -0.3467 2.00000 281 5.0266 0.00000 282 5.1368 0.00000 283 6.0976 0.00000 284 6.1505 0.00000 285 6.5113 0.00000 286 6.5262 0.00000 287 6.5460 0.00000 288 6.7446 0.00000 289 6.9239 0.00000 290 7.0707 0.00000 291 7.0790 0.00000 292 7.1325 0.00000 293 7.2504 0.00000 294 7.2711 0.00000 295 7.3159 0.00000 296 7.3670 0.00000 297 7.3877 0.00000 298 7.5386 0.00000 299 7.5467 0.00000 300 7.6111 0.00000 301 7.6430 0.00000 302 7.6757 0.00000 303 7.7494 0.00000 304 7.7571 0.00000 305 7.7997 0.00000 306 7.8017 0.00000 307 7.8538 0.00000 308 7.8890 0.00000 309 7.9073 0.00000 310 7.9138 0.00000 311 7.9637 0.00000 312 7.9664 0.00000 313 8.0319 0.00000 314 8.0449 0.00000 315 8.0725 0.00000 316 8.0856 0.00000 317 8.1588 0.00000 318 8.1943 0.00000 319 8.2135 0.00000 320 8.2618 0.00000 321 8.2723 0.00000 322 8.3003 0.00000 323 8.3438 0.00000 324 8.3583 0.00000 325 8.3724 0.00000 326 8.4062 0.00000 327 8.4262 0.00000 328 8.4460 0.00000 329 8.5126 0.00000 330 8.5387 0.00000 331 8.5849 0.00000 332 8.5885 0.00000 333 8.6544 0.00000 334 8.7358 0.00000 335 8.7421 0.00000 336 8.8287 0.00000 337 8.8296 0.00000 338 8.8507 0.00000 339 8.8688 0.00000 340 8.9474 0.00000 341 8.9692 0.00000 342 8.9743 0.00000 343 8.9935 0.00000 344 9.0080 0.00000 345 9.0374 0.00000 346 9.0790 0.00000 347 9.1424 0.00000 348 9.1742 0.00000 349 9.2211 0.00000 350 9.2324 0.00000 351 9.2362 0.00000 352 9.2590 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0910 2.00000 2 -28.0910 2.00000 3 -27.6041 2.00000 4 -27.6039 2.00000 5 -27.5480 2.00000 6 -27.5479 2.00000 7 -27.5412 2.00000 8 -27.5411 2.00000 9 -23.5665 2.00000 10 -23.5596 2.00000 11 -23.4950 2.00000 12 -23.4881 2.00000 13 -23.0417 2.00000 14 -23.0344 2.00000 15 -22.9823 2.00000 16 -22.9802 2.00000 17 -19.9265 2.00000 18 -19.8999 2.00000 19 -19.8367 2.00000 20 -19.8263 2.00000 21 -19.7966 2.00000 22 -19.7929 2.00000 23 -19.7625 2.00000 24 -19.7347 2.00000 25 -19.6869 2.00000 26 -19.6711 2.00000 27 -19.6629 2.00000 28 -19.6368 2.00000 29 -19.6242 2.00000 30 -19.6224 2.00000 31 -19.5831 2.00000 32 -19.5748 2.00000 33 -19.5511 2.00000 34 -19.5499 2.00000 35 -19.5435 2.00000 36 -19.5071 2.00000 37 -19.3628 2.00000 38 -19.3490 2.00000 39 -19.3192 2.00000 40 -19.3016 2.00000 41 -19.2987 2.00000 42 -19.2974 2.00000 43 -19.2458 2.00000 44 -19.2447 2.00000 45 -19.2441 2.00000 46 -19.2364 2.00000 47 -19.1936 2.00000 48 -19.1868 2.00000 49 -19.1514 2.00000 50 -19.1513 2.00000 51 -18.8981 2.00000 52 -18.8560 2.00000 53 -18.8349 2.00000 54 -18.8198 2.00000 55 -18.8084 2.00000 56 -18.7908 2.00000 57 -18.7696 2.00000 58 -18.7676 2.00000 59 -18.7368 2.00000 60 -18.7246 2.00000 61 -18.6843 2.00000 62 -18.6680 2.00000 63 -13.4410 2.00000 64 -13.4386 2.00000 65 -13.1384 2.00000 66 -13.1348 2.00000 67 -12.8891 2.00000 68 -12.8869 2.00000 69 -12.7484 2.00000 70 -12.7449 2.00000 71 -11.6148 2.00000 72 -11.6133 2.00000 73 -11.5902 2.00000 74 -11.5896 2.00000 75 -11.5531 2.00000 76 -11.5528 2.00000 77 -11.1630 2.00000 78 -11.1561 2.00000 79 -11.1423 2.00000 80 -11.1348 2.00000 81 -11.1206 2.00000 82 -11.1195 2.00000 83 -11.1108 2.00000 84 -11.1032 2.00000 85 -11.0922 2.00000 86 -11.0855 2.00000 87 -11.0696 2.00000 88 -11.0658 2.00000 89 -11.0442 2.00000 90 -11.0415 2.00000 91 -11.0396 2.00000 92 -11.0373 2.00000 93 -11.0288 2.00000 94 -11.0274 2.00000 95 -9.5831 2.00000 96 -9.4055 2.00000 97 -9.3498 2.00000 98 -9.1857 2.00000 99 -8.9401 2.00000 100 -8.7753 2.00000 101 -8.7747 2.00000 102 -8.5548 2.00000 103 -8.0618 2.00000 104 -7.9802 2.00000 105 -7.8044 2.00000 106 -7.7931 2.00000 107 -7.7236 2.00000 108 -7.7054 2.00000 109 -7.6968 2.00000 110 -7.6642 2.00000 111 -7.6106 2.00000 112 -7.5470 2.00000 113 -7.5018 2.00000 114 -7.4941 2.00000 115 -7.4764 2.00000 116 -7.4729 2.00000 117 -7.4243 2.00000 118 -7.3928 2.00000 119 -7.3563 2.00000 120 -7.3433 2.00000 121 -7.2706 2.00000 122 -7.2319 2.00000 123 -7.2047 2.00000 124 -7.1344 2.00000 125 -7.0673 2.00000 126 -7.0086 2.00000 127 -6.9490 2.00000 128 -6.9069 2.00000 129 -6.8625 2.00000 130 -6.7401 2.00000 131 -6.6615 2.00000 132 -6.6557 2.00000 133 -6.6447 2.00000 134 -6.5864 2.00000 135 -6.5775 2.00000 136 -6.5482 2.00000 137 -6.4158 2.00000 138 -6.3691 2.00000 139 -6.2654 2.00000 140 -6.2493 2.00000 141 -6.2416 2.00000 142 -6.1158 2.00000 143 -6.1083 2.00000 144 -6.0988 2.00000 145 -5.9104 2.00000 146 -5.8661 2.00000 147 -5.6901 2.00000 148 -5.6781 2.00000 149 -5.4472 2.00000 150 -5.3499 2.00000 151 -5.2650 2.00000 152 -5.1807 2.00000 153 -5.0233 2.00000 154 -4.9414 2.00000 155 -4.8679 2.00000 156 -4.7891 2.00000 157 -4.7279 2.00000 158 -4.7227 2.00000 159 -4.7067 2.00000 160 -4.6957 2.00000 161 -4.6465 2.00000 162 -4.5636 2.00000 163 -4.5483 2.00000 164 -4.4248 2.00000 165 -4.3663 2.00000 166 -4.3577 2.00000 167 -4.1626 2.00000 168 -4.1249 2.00000 169 -3.9245 2.00000 170 -3.7953 2.00000 171 -3.7798 2.00000 172 -3.7685 2.00000 173 -3.7051 2.00000 174 -3.6791 2.00000 175 -3.5739 2.00000 176 -3.5617 2.00000 177 -3.4885 2.00000 178 -3.4772 2.00000 179 -3.4303 2.00000 180 -3.4143 2.00000 181 -3.3416 2.00000 182 -3.2936 2.00000 183 -3.2461 2.00000 184 -3.2398 2.00000 185 -3.2131 2.00000 186 -3.1812 2.00000 187 -3.1776 2.00000 188 -3.1533 2.00000 189 -3.1065 2.00000 190 -3.1011 2.00000 191 -3.0599 2.00000 192 -3.0540 2.00000 193 -2.9596 2.00000 194 -2.9247 2.00000 195 -2.8810 2.00000 196 -2.8433 2.00000 197 -2.8155 2.00000 198 -2.7807 2.00000 199 -2.7752 2.00000 200 -2.7663 2.00000 201 -2.7216 2.00000 202 -2.6910 2.00000 203 -2.5534 2.00000 204 -2.5209 2.00000 205 -2.4991 2.00000 206 -2.4841 2.00000 207 -2.4789 2.00000 208 -2.4425 2.00000 209 -2.3937 2.00000 210 -2.3582 2.00000 211 -2.3480 2.00000 212 -2.2908 2.00000 213 -2.2487 2.00000 214 -2.2480 2.00000 215 -2.2448 2.00000 216 -2.2161 2.00000 217 -2.1332 2.00000 218 -2.1316 2.00000 219 -1.9951 2.00000 220 -1.9779 2.00000 221 -1.9379 2.00000 222 -1.8651 2.00000 223 -1.8322 2.00000 224 -1.8267 2.00000 225 -1.8192 2.00000 226 -1.7794 2.00000 227 -1.7205 2.00000 228 -1.6750 2.00000 229 -1.6383 2.00000 230 -1.6197 2.00000 231 -1.5827 2.00000 232 -1.5528 2.00000 233 -1.5490 2.00000 234 -1.4734 2.00000 235 -1.4430 2.00000 236 -1.4350 2.00000 237 -1.3957 2.00000 238 -1.3910 2.00000 239 -1.3677 2.00000 240 -1.3410 2.00000 241 -1.3389 2.00000 242 -1.3221 2.00000 243 -1.3106 2.00000 244 -1.2620 2.00000 245 -1.2441 2.00000 246 -1.2238 2.00000 247 -1.2032 2.00000 248 -1.1933 2.00000 249 -1.1553 2.00000 250 -1.1399 2.00000 251 -1.0963 2.00000 252 -1.0680 2.00000 253 -1.0608 2.00000 254 -1.0399 2.00000 255 -1.0257 2.00000 256 -0.9890 2.00000 257 -0.9669 2.00000 258 -0.9592 2.00000 259 -0.9546 2.00000 260 -0.9210 2.00000 261 -0.9180 2.00000 262 -0.8951 2.00000 263 -0.8714 2.00000 264 -0.8524 2.00000 265 -0.8054 2.00000 266 -0.7884 2.00000 267 -0.7681 2.00000 268 -0.7216 2.00000 269 -0.6789 2.00000 270 -0.6778 2.00000 271 -0.6430 2.00000 272 -0.6312 2.00000 273 -0.6265 2.00000 274 -0.6101 2.00000 275 -0.5653 2.00000 276 -0.5523 2.00000 277 -0.4963 2.00000 278 -0.4341 2.00000 279 -0.3674 2.00000 280 -0.3163 2.00000 281 5.2329 0.00000 282 5.3630 0.00000 283 5.3868 0.00000 284 6.0271 0.00000 285 6.4707 0.00000 286 6.6232 0.00000 287 6.8179 0.00000 288 6.8220 0.00000 289 7.0044 0.00000 290 7.0950 0.00000 291 7.1284 0.00000 292 7.1483 0.00000 293 7.1862 0.00000 294 7.3550 0.00000 295 7.3551 0.00000 296 7.3693 0.00000 297 7.3881 0.00000 298 7.4535 0.00000 299 7.5847 0.00000 300 7.5955 0.00000 301 7.6414 0.00000 302 7.6821 0.00000 303 7.7074 0.00000 304 7.7237 0.00000 305 7.7790 0.00000 306 7.8105 0.00000 307 7.8438 0.00000 308 7.8536 0.00000 309 7.8967 0.00000 310 7.9016 0.00000 311 7.9498 0.00000 312 7.9622 0.00000 313 8.0297 0.00000 314 8.0343 0.00000 315 8.1202 0.00000 316 8.1203 0.00000 317 8.1745 0.00000 318 8.1872 0.00000 319 8.2162 0.00000 320 8.2195 0.00000 321 8.2355 0.00000 322 8.2670 0.00000 323 8.3858 0.00000 324 8.3922 0.00000 325 8.4175 0.00000 326 8.4364 0.00000 327 8.4695 0.00000 328 8.4944 0.00000 329 8.5126 0.00000 330 8.5407 0.00000 331 8.5664 0.00000 332 8.6344 0.00000 333 8.6994 0.00000 334 8.7433 0.00000 335 8.7434 0.00000 336 8.7663 0.00000 337 8.7815 0.00000 338 8.8173 0.00000 339 8.8277 0.00000 340 8.8391 0.00000 341 8.8490 0.00000 342 8.9247 0.00000 343 8.9497 0.00000 344 9.0319 0.00000 345 9.0591 0.00000 346 9.0618 0.00000 347 9.0670 0.00000 348 9.1186 0.00000 349 9.1494 0.00000 350 9.2059 0.00000 351 9.3058 0.00000 352 9.3067 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0910 2.00000 2 -28.0910 2.00000 3 -27.6041 2.00000 4 -27.6039 2.00000 5 -27.5480 2.00000 6 -27.5478 2.00000 7 -27.5412 2.00000 8 -27.5411 2.00000 9 -23.5678 2.00000 10 -23.5578 2.00000 11 -23.4932 2.00000 12 -23.4896 2.00000 13 -23.0407 2.00000 14 -23.0357 2.00000 15 -22.9835 2.00000 16 -22.9790 2.00000 17 -19.9293 2.00000 18 -19.9074 2.00000 19 -19.8361 2.00000 20 -19.8306 2.00000 21 -19.7942 2.00000 22 -19.7906 2.00000 23 -19.7699 2.00000 24 -19.7123 2.00000 25 -19.6869 2.00000 26 -19.6739 2.00000 27 -19.6586 2.00000 28 -19.6431 2.00000 29 -19.6247 2.00000 30 -19.6161 2.00000 31 -19.5819 2.00000 32 -19.5720 2.00000 33 -19.5665 2.00000 34 -19.5497 2.00000 35 -19.5450 2.00000 36 -19.4935 2.00000 37 -19.3647 2.00000 38 -19.3462 2.00000 39 -19.3131 2.00000 40 -19.3074 2.00000 41 -19.2976 2.00000 42 -19.2960 2.00000 43 -19.2516 2.00000 44 -19.2411 2.00000 45 -19.2394 2.00000 46 -19.2245 2.00000 47 -19.1958 2.00000 48 -19.1871 2.00000 49 -19.1682 2.00000 50 -19.1478 2.00000 51 -18.8985 2.00000 52 -18.8554 2.00000 53 -18.8364 2.00000 54 -18.8207 2.00000 55 -18.8095 2.00000 56 -18.7921 2.00000 57 -18.7706 2.00000 58 -18.7699 2.00000 59 -18.7365 2.00000 60 -18.7234 2.00000 61 -18.6832 2.00000 62 -18.6682 2.00000 63 -13.4460 2.00000 64 -13.4459 2.00000 65 -13.1283 2.00000 66 -13.1248 2.00000 67 -12.8912 2.00000 68 -12.8878 2.00000 69 -12.7486 2.00000 70 -12.7443 2.00000 71 -11.6146 2.00000 72 -11.6142 2.00000 73 -11.5911 2.00000 74 -11.5893 2.00000 75 -11.5544 2.00000 76 -11.5538 2.00000 77 -11.1643 2.00000 78 -11.1567 2.00000 79 -11.1426 2.00000 80 -11.1358 2.00000 81 -11.1211 2.00000 82 -11.1180 2.00000 83 -11.1117 2.00000 84 -11.1030 2.00000 85 -11.0915 2.00000 86 -11.0858 2.00000 87 -11.0694 2.00000 88 -11.0665 2.00000 89 -11.0425 2.00000 90 -11.0419 2.00000 91 -11.0406 2.00000 92 -11.0379 2.00000 93 -11.0291 2.00000 94 -11.0276 2.00000 95 -9.5636 2.00000 96 -9.3700 2.00000 97 -9.3272 2.00000 98 -9.1465 2.00000 99 -8.9957 2.00000 100 -8.7947 2.00000 101 -8.7881 2.00000 102 -8.6429 2.00000 103 -8.0344 2.00000 104 -7.9880 2.00000 105 -7.8272 2.00000 106 -7.7536 2.00000 107 -7.7492 2.00000 108 -7.7368 2.00000 109 -7.6951 2.00000 110 -7.6834 2.00000 111 -7.5734 2.00000 112 -7.5518 2.00000 113 -7.5298 2.00000 114 -7.5266 2.00000 115 -7.4709 2.00000 116 -7.4405 2.00000 117 -7.4397 2.00000 118 -7.3897 2.00000 119 -7.3460 2.00000 120 -7.3142 2.00000 121 -7.2948 2.00000 122 -7.2555 2.00000 123 -7.1428 2.00000 124 -7.1300 2.00000 125 -7.0524 2.00000 126 -6.9645 2.00000 127 -6.9620 2.00000 128 -6.9457 2.00000 129 -6.7720 2.00000 130 -6.7554 2.00000 131 -6.6777 2.00000 132 -6.6504 2.00000 133 -6.6421 2.00000 134 -6.6031 2.00000 135 -6.5890 2.00000 136 -6.5058 2.00000 137 -6.4496 2.00000 138 -6.3261 2.00000 139 -6.2705 2.00000 140 -6.2602 2.00000 141 -6.2277 2.00000 142 -6.1613 2.00000 143 -6.1403 2.00000 144 -6.0691 2.00000 145 -5.8971 2.00000 146 -5.8809 2.00000 147 -5.7149 2.00000 148 -5.6575 2.00000 149 -5.4270 2.00000 150 -5.3630 2.00000 151 -5.1829 2.00000 152 -5.1779 2.00000 153 -5.0397 2.00000 154 -4.9554 2.00000 155 -4.9295 2.00000 156 -4.7943 2.00000 157 -4.7803 2.00000 158 -4.7773 2.00000 159 -4.6708 2.00000 160 -4.6613 2.00000 161 -4.6108 2.00000 162 -4.5870 2.00000 163 -4.5178 2.00000 164 -4.4229 2.00000 165 -4.3343 2.00000 166 -4.2945 2.00000 167 -4.2348 2.00000 168 -4.2040 2.00000 169 -3.8779 2.00000 170 -3.8686 2.00000 171 -3.8114 2.00000 172 -3.7622 2.00000 173 -3.6697 2.00000 174 -3.6610 2.00000 175 -3.5941 2.00000 176 -3.5409 2.00000 177 -3.4091 2.00000 178 -3.3697 2.00000 179 -3.3340 2.00000 180 -3.3186 2.00000 181 -3.2814 2.00000 182 -3.2699 2.00000 183 -3.2496 2.00000 184 -3.2316 2.00000 185 -3.2077 2.00000 186 -3.1896 2.00000 187 -3.1751 2.00000 188 -3.1698 2.00000 189 -3.1497 2.00000 190 -3.1359 2.00000 191 -3.0584 2.00000 192 -3.0571 2.00000 193 -3.0200 2.00000 194 -3.0144 2.00000 195 -2.8875 2.00000 196 -2.8525 2.00000 197 -2.8524 2.00000 198 -2.8318 2.00000 199 -2.8170 2.00000 200 -2.7586 2.00000 201 -2.7194 2.00000 202 -2.6820 2.00000 203 -2.5704 2.00000 204 -2.5669 2.00000 205 -2.5651 2.00000 206 -2.5532 2.00000 207 -2.4812 2.00000 208 -2.4803 2.00000 209 -2.3636 2.00000 210 -2.3354 2.00000 211 -2.2805 2.00000 212 -2.2746 2.00000 213 -2.2718 2.00000 214 -2.2454 2.00000 215 -2.2213 2.00000 216 -2.2194 2.00000 217 -2.1756 2.00000 218 -2.0838 2.00000 219 -1.9865 2.00000 220 -1.9568 2.00000 221 -1.8660 2.00000 222 -1.8593 2.00000 223 -1.8084 2.00000 224 -1.7921 2.00000 225 -1.7857 2.00000 226 -1.7527 2.00000 227 -1.7499 2.00000 228 -1.6816 2.00000 229 -1.6247 2.00000 230 -1.6078 2.00000 231 -1.5662 2.00000 232 -1.5494 2.00000 233 -1.5461 2.00000 234 -1.5124 2.00000 235 -1.4632 2.00000 236 -1.4621 2.00000 237 -1.4231 2.00000 238 -1.3688 2.00000 239 -1.3634 2.00000 240 -1.3295 2.00000 241 -1.3168 2.00000 242 -1.3054 2.00000 243 -1.2709 2.00000 244 -1.2669 2.00000 245 -1.2660 2.00000 246 -1.2286 2.00000 247 -1.2253 2.00000 248 -1.1990 2.00000 249 -1.1469 2.00000 250 -1.1223 2.00000 251 -1.0954 2.00000 252 -1.0700 2.00000 253 -1.0585 2.00000 254 -1.0560 2.00000 255 -1.0411 2.00000 256 -1.0057 2.00000 257 -0.9870 2.00000 258 -0.9741 2.00000 259 -0.9721 2.00000 260 -0.9658 2.00000 261 -0.8891 2.00000 262 -0.8864 2.00000 263 -0.8860 2.00000 264 -0.8788 2.00000 265 -0.8245 2.00000 266 -0.8214 2.00000 267 -0.7725 2.00000 268 -0.7278 2.00000 269 -0.7179 2.00000 270 -0.6569 2.00000 271 -0.6548 2.00000 272 -0.6355 2.00000 273 -0.6158 2.00000 274 -0.6027 2.00000 275 -0.5696 2.00000 276 -0.5428 2.00000 277 -0.4646 2.00000 278 -0.4557 2.00000 279 -0.3630 2.00000 280 -0.3189 2.00000 281 5.1921 0.00000 282 5.4509 0.00000 283 6.1942 0.00000 284 6.2211 0.00000 285 6.3124 0.00000 286 6.3398 0.00000 287 6.6827 0.00000 288 6.7010 0.00000 289 6.8130 0.00000 290 6.8219 0.00000 291 7.0327 0.00000 292 7.0891 0.00000 293 7.1686 0.00000 294 7.1931 0.00000 295 7.1949 0.00000 296 7.2857 0.00000 297 7.2922 0.00000 298 7.3854 0.00000 299 7.5291 0.00000 300 7.5970 0.00000 301 7.6351 0.00000 302 7.6538 0.00000 303 7.6850 0.00000 304 7.7413 0.00000 305 7.7826 0.00000 306 7.8774 0.00000 307 7.9026 0.00000 308 7.9249 0.00000 309 7.9422 0.00000 310 7.9809 0.00000 311 8.0026 0.00000 312 8.0688 0.00000 313 8.0707 0.00000 314 8.0903 0.00000 315 8.1089 0.00000 316 8.1166 0.00000 317 8.1902 0.00000 318 8.1919 0.00000 319 8.2434 0.00000 320 8.2584 0.00000 321 8.2754 0.00000 322 8.2947 0.00000 323 8.3227 0.00000 324 8.3698 0.00000 325 8.4654 0.00000 326 8.4778 0.00000 327 8.5407 0.00000 328 8.5605 0.00000 329 8.5833 0.00000 330 8.6091 0.00000 331 8.6305 0.00000 332 8.6910 0.00000 333 8.7072 0.00000 334 8.7422 0.00000 335 8.7516 0.00000 336 8.7521 0.00000 337 8.8423 0.00000 338 8.8924 0.00000 339 8.9207 0.00000 340 8.9537 0.00000 341 8.9843 0.00000 342 8.9942 0.00000 343 9.0165 0.00000 344 9.0258 0.00000 345 9.0393 0.00000 346 9.1206 0.00000 347 9.1420 0.00000 348 9.1689 0.00000 349 9.1760 0.00000 350 9.2100 0.00000 351 9.2216 0.00000 352 9.2674 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0910 2.00000 2 -28.0910 2.00000 3 -27.6040 2.00000 4 -27.6040 2.00000 5 -27.5479 2.00000 6 -27.5479 2.00000 7 -27.5412 2.00000 8 -27.5412 2.00000 9 -23.5671 2.00000 10 -23.5587 2.00000 11 -23.4941 2.00000 12 -23.4888 2.00000 13 -23.0413 2.00000 14 -23.0351 2.00000 15 -22.9830 2.00000 16 -22.9797 2.00000 17 -19.9252 2.00000 18 -19.9124 2.00000 19 -19.8339 2.00000 20 -19.8301 2.00000 21 -19.7954 2.00000 22 -19.7948 2.00000 23 -19.7636 2.00000 24 -19.7232 2.00000 25 -19.6816 2.00000 26 -19.6700 2.00000 27 -19.6560 2.00000 28 -19.6452 2.00000 29 -19.6225 2.00000 30 -19.6205 2.00000 31 -19.5899 2.00000 32 -19.5707 2.00000 33 -19.5593 2.00000 34 -19.5496 2.00000 35 -19.5475 2.00000 36 -19.4936 2.00000 37 -19.3631 2.00000 38 -19.3473 2.00000 39 -19.3151 2.00000 40 -19.3034 2.00000 41 -19.2994 2.00000 42 -19.2961 2.00000 43 -19.2467 2.00000 44 -19.2457 2.00000 45 -19.2408 2.00000 46 -19.2280 2.00000 47 -19.1901 2.00000 48 -19.1890 2.00000 49 -19.1640 2.00000 50 -19.1521 2.00000 51 -18.8990 2.00000 52 -18.8554 2.00000 53 -18.8365 2.00000 54 -18.8212 2.00000 55 -18.8097 2.00000 56 -18.7915 2.00000 57 -18.7702 2.00000 58 -18.7698 2.00000 59 -18.7365 2.00000 60 -18.7238 2.00000 61 -18.6836 2.00000 62 -18.6681 2.00000 63 -13.4467 2.00000 64 -13.4453 2.00000 65 -13.1283 2.00000 66 -13.1246 2.00000 67 -12.8897 2.00000 68 -12.8893 2.00000 69 -12.7464 2.00000 70 -12.7462 2.00000 71 -11.6149 2.00000 72 -11.6144 2.00000 73 -11.5906 2.00000 74 -11.5898 2.00000 75 -11.5542 2.00000 76 -11.5540 2.00000 77 -11.1613 2.00000 78 -11.1611 2.00000 79 -11.1399 2.00000 80 -11.1395 2.00000 81 -11.1153 2.00000 82 -11.1145 2.00000 83 -11.1130 2.00000 84 -11.1118 2.00000 85 -11.0872 2.00000 86 -11.0870 2.00000 87 -11.0684 2.00000 88 -11.0682 2.00000 89 -11.0417 2.00000 90 -11.0415 2.00000 91 -11.0401 2.00000 92 -11.0400 2.00000 93 -11.0283 2.00000 94 -11.0281 2.00000 95 -9.5631 2.00000 96 -9.3703 2.00000 97 -9.3276 2.00000 98 -9.1479 2.00000 99 -8.9862 2.00000 100 -8.8055 2.00000 101 -8.7891 2.00000 102 -8.6394 2.00000 103 -8.0174 2.00000 104 -8.0010 2.00000 105 -7.8235 2.00000 106 -7.7676 2.00000 107 -7.7521 2.00000 108 -7.7170 2.00000 109 -7.6856 2.00000 110 -7.6429 2.00000 111 -7.6338 2.00000 112 -7.5841 2.00000 113 -7.5346 2.00000 114 -7.5205 2.00000 115 -7.4687 2.00000 116 -7.4279 2.00000 117 -7.4257 2.00000 118 -7.3895 2.00000 119 -7.3428 2.00000 120 -7.3282 2.00000 121 -7.2848 2.00000 122 -7.2458 2.00000 123 -7.1484 2.00000 124 -7.1242 2.00000 125 -7.0738 2.00000 126 -6.9540 2.00000 127 -6.9418 2.00000 128 -6.9282 2.00000 129 -6.8173 2.00000 130 -6.7570 2.00000 131 -6.7035 2.00000 132 -6.6619 2.00000 133 -6.6340 2.00000 134 -6.5834 2.00000 135 -6.5755 2.00000 136 -6.5154 2.00000 137 -6.4302 2.00000 138 -6.2981 2.00000 139 -6.2960 2.00000 140 -6.2556 2.00000 141 -6.2333 2.00000 142 -6.1563 2.00000 143 -6.1531 2.00000 144 -6.0688 2.00000 145 -5.8986 2.00000 146 -5.8798 2.00000 147 -5.6957 2.00000 148 -5.6779 2.00000 149 -5.3977 2.00000 150 -5.3725 2.00000 151 -5.2099 2.00000 152 -5.1818 2.00000 153 -5.0146 2.00000 154 -5.0032 2.00000 155 -4.8601 2.00000 156 -4.8210 2.00000 157 -4.7662 2.00000 158 -4.7274 2.00000 159 -4.7262 2.00000 160 -4.6749 2.00000 161 -4.6081 2.00000 162 -4.5830 2.00000 163 -4.4849 2.00000 164 -4.4711 2.00000 165 -4.3336 2.00000 166 -4.2999 2.00000 167 -4.2425 2.00000 168 -4.1981 2.00000 169 -3.8872 2.00000 170 -3.8653 2.00000 171 -3.8147 2.00000 172 -3.7536 2.00000 173 -3.6668 2.00000 174 -3.6614 2.00000 175 -3.5866 2.00000 176 -3.5317 2.00000 177 -3.3976 2.00000 178 -3.3952 2.00000 179 -3.3286 2.00000 180 -3.3232 2.00000 181 -3.3033 2.00000 182 -3.2724 2.00000 183 -3.2536 2.00000 184 -3.2271 2.00000 185 -3.2271 2.00000 186 -3.1803 2.00000 187 -3.1689 2.00000 188 -3.1486 2.00000 189 -3.1223 2.00000 190 -3.1216 2.00000 191 -3.0807 2.00000 192 -3.0363 2.00000 193 -3.0271 2.00000 194 -3.0156 2.00000 195 -2.8890 2.00000 196 -2.8464 2.00000 197 -2.8241 2.00000 198 -2.8231 2.00000 199 -2.7949 2.00000 200 -2.7838 2.00000 201 -2.7258 2.00000 202 -2.7207 2.00000 203 -2.5764 2.00000 204 -2.5729 2.00000 205 -2.5622 2.00000 206 -2.5556 2.00000 207 -2.4810 2.00000 208 -2.4769 2.00000 209 -2.3369 2.00000 210 -2.3088 2.00000 211 -2.2990 2.00000 212 -2.2952 2.00000 213 -2.2613 2.00000 214 -2.2377 2.00000 215 -2.2334 2.00000 216 -2.2303 2.00000 217 -2.1716 2.00000 218 -2.1013 2.00000 219 -1.9944 2.00000 220 -1.9565 2.00000 221 -1.8734 2.00000 222 -1.8396 2.00000 223 -1.8281 2.00000 224 -1.8001 2.00000 225 -1.7800 2.00000 226 -1.7525 2.00000 227 -1.7382 2.00000 228 -1.7013 2.00000 229 -1.6274 2.00000 230 -1.6173 2.00000 231 -1.5637 2.00000 232 -1.5507 2.00000 233 -1.5160 2.00000 234 -1.5005 2.00000 235 -1.4707 2.00000 236 -1.4512 2.00000 237 -1.4228 2.00000 238 -1.3741 2.00000 239 -1.3543 2.00000 240 -1.3428 2.00000 241 -1.3326 2.00000 242 -1.2905 2.00000 243 -1.2694 2.00000 244 -1.2664 2.00000 245 -1.2621 2.00000 246 -1.2388 2.00000 247 -1.2118 2.00000 248 -1.1854 2.00000 249 -1.1845 2.00000 250 -1.1089 2.00000 251 -1.1031 2.00000 252 -1.0935 2.00000 253 -1.0478 2.00000 254 -1.0421 2.00000 255 -1.0391 2.00000 256 -1.0182 2.00000 257 -1.0001 2.00000 258 -0.9595 2.00000 259 -0.9587 2.00000 260 -0.9382 2.00000 261 -0.9107 2.00000 262 -0.9002 2.00000 263 -0.8860 2.00000 264 -0.8857 2.00000 265 -0.8015 2.00000 266 -0.8005 2.00000 267 -0.7743 2.00000 268 -0.7232 2.00000 269 -0.7134 2.00000 270 -0.6572 2.00000 271 -0.6551 2.00000 272 -0.6360 2.00000 273 -0.6276 2.00000 274 -0.6155 2.00000 275 -0.5616 2.00000 276 -0.5562 2.00000 277 -0.5132 2.00000 278 -0.3850 2.00000 279 -0.3679 2.00000 280 -0.3454 2.00000 281 5.3828 0.00000 282 5.6435 0.00000 283 5.7546 0.00000 284 5.8892 0.00000 285 6.4162 0.00000 286 6.4540 0.00000 287 6.5932 0.00000 288 6.6376 0.00000 289 6.8543 0.00000 290 6.9188 0.00000 291 7.0534 0.00000 292 7.1266 0.00000 293 7.1893 0.00000 294 7.2131 0.00000 295 7.2514 0.00000 296 7.3649 0.00000 297 7.4081 0.00000 298 7.4737 0.00000 299 7.4966 0.00000 300 7.5772 0.00000 301 7.6015 0.00000 302 7.6625 0.00000 303 7.7123 0.00000 304 7.7713 0.00000 305 7.8402 0.00000 306 7.8569 0.00000 307 7.8713 0.00000 308 7.8804 0.00000 309 7.9341 0.00000 310 7.9479 0.00000 311 7.9668 0.00000 312 7.9748 0.00000 313 8.0686 0.00000 314 8.0779 0.00000 315 8.1078 0.00000 316 8.1129 0.00000 317 8.1394 0.00000 318 8.1514 0.00000 319 8.2526 0.00000 320 8.2770 0.00000 321 8.3382 0.00000 322 8.3541 0.00000 323 8.3818 0.00000 324 8.3824 0.00000 325 8.4013 0.00000 326 8.4679 0.00000 327 8.5105 0.00000 328 8.5305 0.00000 329 8.5828 0.00000 330 8.5905 0.00000 331 8.6159 0.00000 332 8.6306 0.00000 333 8.6830 0.00000 334 8.7196 0.00000 335 8.7291 0.00000 336 8.7631 0.00000 337 8.8362 0.00000 338 8.8465 0.00000 339 8.9284 0.00000 340 8.9449 0.00000 341 8.9631 0.00000 342 9.0123 0.00000 343 9.0264 0.00000 344 9.0352 0.00000 345 9.0882 0.00000 346 9.1077 0.00000 347 9.1273 0.00000 348 9.1369 0.00000 349 9.2204 0.00000 350 9.2235 0.00000 351 9.2474 0.00000 352 9.2890 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0910 2.00000 2 -28.0910 2.00000 3 -27.6041 2.00000 4 -27.6039 2.00000 5 -27.5480 2.00000 6 -27.5478 2.00000 7 -27.5412 2.00000 8 -27.5411 2.00000 9 -23.5663 2.00000 10 -23.5594 2.00000 11 -23.4950 2.00000 12 -23.4880 2.00000 13 -23.0419 2.00000 14 -23.0345 2.00000 15 -22.9824 2.00000 16 -22.9803 2.00000 17 -19.9309 2.00000 18 -19.9047 2.00000 19 -19.8335 2.00000 20 -19.8300 2.00000 21 -19.8013 2.00000 22 -19.7912 2.00000 23 -19.7581 2.00000 24 -19.7329 2.00000 25 -19.6793 2.00000 26 -19.6603 2.00000 27 -19.6564 2.00000 28 -19.6540 2.00000 29 -19.6228 2.00000 30 -19.6215 2.00000 31 -19.5878 2.00000 32 -19.5694 2.00000 33 -19.5583 2.00000 34 -19.5506 2.00000 35 -19.5493 2.00000 36 -19.4935 2.00000 37 -19.3602 2.00000 38 -19.3484 2.00000 39 -19.3186 2.00000 40 -19.3016 2.00000 41 -19.2978 2.00000 42 -19.2968 2.00000 43 -19.2480 2.00000 44 -19.2421 2.00000 45 -19.2396 2.00000 46 -19.2354 2.00000 47 -19.1917 2.00000 48 -19.1812 2.00000 49 -19.1617 2.00000 50 -19.1569 2.00000 51 -18.8984 2.00000 52 -18.8564 2.00000 53 -18.8365 2.00000 54 -18.8218 2.00000 55 -18.8098 2.00000 56 -18.7908 2.00000 57 -18.7700 2.00000 58 -18.7696 2.00000 59 -18.7363 2.00000 60 -18.7242 2.00000 61 -18.6840 2.00000 62 -18.6679 2.00000 63 -13.4474 2.00000 64 -13.4446 2.00000 65 -13.1284 2.00000 66 -13.1244 2.00000 67 -12.8907 2.00000 68 -12.8882 2.00000 69 -12.7486 2.00000 70 -12.7441 2.00000 71 -11.6152 2.00000 72 -11.6144 2.00000 73 -11.5919 2.00000 74 -11.5884 2.00000 75 -11.5543 2.00000 76 -11.5539 2.00000 77 -11.1641 2.00000 78 -11.1570 2.00000 79 -11.1430 2.00000 80 -11.1353 2.00000 81 -11.1205 2.00000 82 -11.1189 2.00000 83 -11.1111 2.00000 84 -11.1044 2.00000 85 -11.0924 2.00000 86 -11.0854 2.00000 87 -11.0696 2.00000 88 -11.0660 2.00000 89 -11.0429 2.00000 90 -11.0428 2.00000 91 -11.0402 2.00000 92 -11.0375 2.00000 93 -11.0290 2.00000 94 -11.0272 2.00000 95 -9.5594 2.00000 96 -9.3744 2.00000 97 -9.3271 2.00000 98 -9.1496 2.00000 99 -8.9794 2.00000 100 -8.8070 2.00000 101 -8.7983 2.00000 102 -8.6343 2.00000 103 -8.0298 2.00000 104 -7.9684 2.00000 105 -7.8243 2.00000 106 -7.8000 2.00000 107 -7.7505 2.00000 108 -7.7081 2.00000 109 -7.6837 2.00000 110 -7.6728 2.00000 111 -7.5990 2.00000 112 -7.5591 2.00000 113 -7.5526 2.00000 114 -7.5007 2.00000 115 -7.4708 2.00000 116 -7.4449 2.00000 117 -7.4241 2.00000 118 -7.4091 2.00000 119 -7.3520 2.00000 120 -7.3218 2.00000 121 -7.2972 2.00000 122 -7.2133 2.00000 123 -7.1716 2.00000 124 -7.1311 2.00000 125 -7.0471 2.00000 126 -6.9440 2.00000 127 -6.9354 2.00000 128 -6.9338 2.00000 129 -6.8365 2.00000 130 -6.7640 2.00000 131 -6.6945 2.00000 132 -6.6651 2.00000 133 -6.6575 2.00000 134 -6.5936 2.00000 135 -6.5530 2.00000 136 -6.5081 2.00000 137 -6.4206 2.00000 138 -6.3016 2.00000 139 -6.2881 2.00000 140 -6.2579 2.00000 141 -6.2318 2.00000 142 -6.1818 2.00000 143 -6.1334 2.00000 144 -6.0674 2.00000 145 -5.9159 2.00000 146 -5.8566 2.00000 147 -5.7046 2.00000 148 -5.6831 2.00000 149 -5.4117 2.00000 150 -5.3209 2.00000 151 -5.2425 2.00000 152 -5.1775 2.00000 153 -5.0427 2.00000 154 -4.9901 2.00000 155 -4.8919 2.00000 156 -4.7808 2.00000 157 -4.7488 2.00000 158 -4.7263 2.00000 159 -4.7016 2.00000 160 -4.6945 2.00000 161 -4.6126 2.00000 162 -4.5790 2.00000 163 -4.5337 2.00000 164 -4.4527 2.00000 165 -4.3258 2.00000 166 -4.3093 2.00000 167 -4.2411 2.00000 168 -4.2021 2.00000 169 -3.8900 2.00000 170 -3.8605 2.00000 171 -3.8214 2.00000 172 -3.7494 2.00000 173 -3.6751 2.00000 174 -3.6649 2.00000 175 -3.5398 2.00000 176 -3.5262 2.00000 177 -3.4202 2.00000 178 -3.3970 2.00000 179 -3.3332 2.00000 180 -3.3055 2.00000 181 -3.2956 2.00000 182 -3.2845 2.00000 183 -3.2695 2.00000 184 -3.2280 2.00000 185 -3.2181 2.00000 186 -3.1754 2.00000 187 -3.1506 2.00000 188 -3.1366 2.00000 189 -3.1228 2.00000 190 -3.1175 2.00000 191 -3.0790 2.00000 192 -3.0640 2.00000 193 -3.0553 2.00000 194 -3.0109 2.00000 195 -2.8872 2.00000 196 -2.8761 2.00000 197 -2.8326 2.00000 198 -2.7824 2.00000 199 -2.7776 2.00000 200 -2.7685 2.00000 201 -2.7278 2.00000 202 -2.7223 2.00000 203 -2.5884 2.00000 204 -2.5768 2.00000 205 -2.5600 2.00000 206 -2.5508 2.00000 207 -2.4696 2.00000 208 -2.4688 2.00000 209 -2.3814 2.00000 210 -2.3016 2.00000 211 -2.3008 2.00000 212 -2.2708 2.00000 213 -2.2574 2.00000 214 -2.2534 2.00000 215 -2.2465 2.00000 216 -2.2102 2.00000 217 -2.1549 2.00000 218 -2.1173 2.00000 219 -2.0018 2.00000 220 -1.9560 2.00000 221 -1.8774 2.00000 222 -1.8362 2.00000 223 -1.8350 2.00000 224 -1.8214 2.00000 225 -1.7713 2.00000 226 -1.7548 2.00000 227 -1.7312 2.00000 228 -1.7198 2.00000 229 -1.6223 2.00000 230 -1.5943 2.00000 231 -1.5658 2.00000 232 -1.5628 2.00000 233 -1.5217 2.00000 234 -1.4789 2.00000 235 -1.4578 2.00000 236 -1.4299 2.00000 237 -1.4272 2.00000 238 -1.3834 2.00000 239 -1.3831 2.00000 240 -1.3360 2.00000 241 -1.3234 2.00000 242 -1.3218 2.00000 243 -1.3174 2.00000 244 -1.2888 2.00000 245 -1.2426 2.00000 246 -1.2355 2.00000 247 -1.2167 2.00000 248 -1.1657 2.00000 249 -1.1565 2.00000 250 -1.1262 2.00000 251 -1.0845 2.00000 252 -1.0666 2.00000 253 -1.0626 2.00000 254 -1.0495 2.00000 255 -1.0180 2.00000 256 -0.9905 2.00000 257 -0.9821 2.00000 258 -0.9698 2.00000 259 -0.9528 2.00000 260 -0.9418 2.00000 261 -0.9396 2.00000 262 -0.9142 2.00000 263 -0.8995 2.00000 264 -0.8812 2.00000 265 -0.8068 2.00000 266 -0.7834 2.00000 267 -0.7700 2.00000 268 -0.7205 2.00000 269 -0.6989 2.00000 270 -0.6767 2.00000 271 -0.6520 2.00000 272 -0.6378 2.00000 273 -0.6326 2.00000 274 -0.6145 2.00000 275 -0.5705 2.00000 276 -0.5483 2.00000 277 -0.5060 2.00000 278 -0.4338 2.00000 279 -0.3570 2.00000 280 -0.3175 2.00000 281 5.4854 0.00000 282 5.6756 0.00000 283 5.8943 0.00000 284 5.9017 0.00000 285 6.1252 0.00000 286 6.1943 0.00000 287 6.3957 0.00000 288 6.7787 0.00000 289 6.9386 0.00000 290 6.9632 0.00000 291 7.1630 0.00000 292 7.1952 0.00000 293 7.1996 0.00000 294 7.2104 0.00000 295 7.3203 0.00000 296 7.3523 0.00000 297 7.4111 0.00000 298 7.4500 0.00000 299 7.5769 0.00000 300 7.5954 0.00000 301 7.6468 0.00000 302 7.6721 0.00000 303 7.7161 0.00000 304 7.7484 0.00000 305 7.7860 0.00000 306 7.8236 0.00000 307 7.8787 0.00000 308 7.8845 0.00000 309 7.9074 0.00000 310 7.9419 0.00000 311 7.9829 0.00000 312 8.0273 0.00000 313 8.0347 0.00000 314 8.0871 0.00000 315 8.1171 0.00000 316 8.1289 0.00000 317 8.1320 0.00000 318 8.1769 0.00000 319 8.2009 0.00000 320 8.2763 0.00000 321 8.2855 0.00000 322 8.3072 0.00000 323 8.3107 0.00000 324 8.4029 0.00000 325 8.4106 0.00000 326 8.4333 0.00000 327 8.5039 0.00000 328 8.5284 0.00000 329 8.5685 0.00000 330 8.6635 0.00000 331 8.6710 0.00000 332 8.6759 0.00000 333 8.7151 0.00000 334 8.7363 0.00000 335 8.7477 0.00000 336 8.8191 0.00000 337 8.8299 0.00000 338 8.8563 0.00000 339 8.8790 0.00000 340 8.9442 0.00000 341 8.9443 0.00000 342 8.9852 0.00000 343 8.9895 0.00000 344 9.0418 0.00000 345 9.0636 0.00000 346 9.0995 0.00000 347 9.1321 0.00000 348 9.1852 0.00000 349 9.2337 0.00000 350 9.2359 0.00000 351 9.2569 0.00000 352 9.2617 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.718 0.128 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.128 -2.145 -0.000 -0.002 -0.002 -0.000 -0.002 -0.002 -0.000 -0.000 -16.753 0.000 -0.000 -16.507 0.000 -0.000 -0.001 -0.002 0.000 -16.755 0.001 0.000 -16.508 0.001 -0.002 -0.002 -0.000 0.001 -16.756 -0.000 0.001 -16.509 -0.000 -0.000 -16.507 0.000 -0.000 -16.256 0.000 -0.000 -0.001 -0.002 0.000 -16.508 0.001 0.000 -16.258 0.001 -0.001 -0.002 -0.000 0.001 -16.509 -0.000 0.001 -16.259 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.031 0.000 0.020 0.031 0.000 0.000 -0.000 -0.001 0.001 -0.006 0.218 0.000 0.095 0.040 0.000 -0.082 -0.022 0.000 0.000 0.003 0.000 -0.002 0.000 0.000 3.352 0.000 0.000 -1.325 0.000 0.000 0.033 0.015 0.000 0.000 0.000 -0.020 0.095 0.000 3.326 0.030 0.000 -1.316 -0.019 0.000 0.000 0.036 -0.015 -0.010 -0.031 0.040 0.000 0.030 3.175 0.000 -0.019 -1.178 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 -1.325 0.000 0.000 1.309 0.000 0.000 -0.025 -0.013 0.000 0.000 0.000 0.020 -0.082 0.000 -1.316 -0.019 0.000 1.315 0.008 0.000 0.000 -0.029 0.016 0.009 0.031 -0.022 0.000 -0.019 -1.178 0.000 0.008 1.191 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.033 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 -0.000 0.003 0.000 0.036 -0.024 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.015 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.010 0.000 0.000 0.009 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2987774 Edisp (eV): -12.59728 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.21164 1157.21164 1157.21164 Ewald -5232.58961 -8181.39300 -7482.69333 0.00000 -0.00000 420.29930 Hartree 5986.94205 3900.51715 4285.55355 -0.00001 0.00000 287.37897 E(xc) -2509.84877 -2513.70623 -2512.04466 0.00013 0.00002 1.20248 Local -9039.40783 -4182.44365 -5128.51056 0.00178 0.00001 -682.03164 n-local -688.31477 -695.94536 -691.32688 -0.01461 0.00055 -1.08082 augment 157.47443 168.54395 158.39520 -0.00219 0.00026 -1.04475 Kinetic 10182.36262 10361.81543 10227.07176 0.06235 -0.00045 -25.10066 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87639 -14.46260 -13.74084 -0.00000 0.00000 0.38767 ------------------------------------------------------------------------------------- Total -0.04663 0.13734 -0.08412 0.00000 0.00000 0.01056 in kB -0.05007 0.14747 -0.09032 0.00000 0.00000 0.01133 external pressure = 0.00 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.15 direct lattice vectors reciprocal lattice vectors 19.666167165 0.000000000 -0.074206485 0.050865890 -0.062301817 0.004542714 9.833083582 8.025448131 -0.037103243 0.000000000 0.124603634 0.000000000 -0.844614292 0.000000000 9.457355432 0.000399116 0.000000000 0.105773449 length of vectors 19.666307166 12.692467337 9.494995791 0.080557380 0.124603634 0.105774202 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.243E-05 0.542E+02 0.131E+03 0.962E-11 -.548E+02 0.735E+00 0.000E+00 0.557E+00 -.957E-03 -.256E-07 -.477E-02 0.132E+03 -.243E-05 -.542E+02 -.131E+03 -.828E-11 0.548E+02 -.735E+00 0.000E+00 -.557E+00 0.957E-03 0.256E-07 0.477E-02 -.133E+03 0.110E-05 0.515E+02 0.132E+03 0.197E-10 -.520E+02 0.112E+01 0.000E+00 0.468E+00 -.345E-02 -.265E-07 -.419E-02 0.133E+03 -.110E-05 -.515E+02 -.132E+03 -.186E-10 0.520E+02 -.112E+01 0.000E+00 -.468E+00 0.345E-02 0.265E-07 0.419E-02 -.321E+02 -.769E+02 -.636E+02 0.316E+02 0.762E+02 0.643E+02 0.398E+00 0.607E+00 -.587E+00 -.662E-02 -.159E-02 -.456E-05 0.321E+02 -.769E+02 0.636E+02 -.316E+02 0.762E+02 -.643E+02 -.398E+00 0.607E+00 0.587E+00 0.662E-02 -.159E-02 0.433E-05 0.321E+02 0.769E+02 0.636E+02 -.316E+02 -.762E+02 -.643E+02 -.398E+00 -.607E+00 0.587E+00 0.662E-02 0.159E-02 0.456E-05 -.321E+02 0.769E+02 -.636E+02 0.316E+02 -.762E+02 0.643E+02 0.398E+00 -.607E+00 -.587E+00 -.662E-02 0.159E-02 -.433E-05 -.711E-12 0.159E-13 -.200E-11 -.321E-11 0.879E-12 -.346E-11 -.323E-26 0.000E+00 0.000E+00 0.154E-11 -.158E-12 0.164E-11 -.274E-13 0.193E-12 0.615E-13 -.251E-11 0.124E-11 -.401E-11 0.162E-25 0.000E+00 -.129E-25 0.181E-12 -.898E-12 0.189E-11 -.454E-13 -.578E-13 -.144E-13 0.701E-12 -.250E-12 0.118E-12 -.808E-27 0.000E+00 -.646E-26 -.443E-13 0.504E-12 -.123E-11 -.433E-12 -.278E-12 0.188E-11 0.115E-11 0.173E-12 -.640E-12 0.202E-26 0.000E+00 0.323E-26 0.262E-13 0.562E-12 0.614E-12 -.140E+01 0.504E+01 0.755E+01 0.135E+01 -.496E+01 -.830E+01 0.736E-01 -.647E-01 0.732E+00 -.384E-03 0.750E-04 -.376E-03 0.140E+01 0.504E+01 -.755E+01 -.135E+01 -.496E+01 0.830E+01 -.736E-01 -.647E-01 -.732E+00 0.384E-03 0.751E-04 0.376E-03 0.140E+01 -.504E+01 -.755E+01 -.135E+01 0.496E+01 0.830E+01 -.736E-01 0.647E-01 -.732E+00 0.384E-03 -.750E-04 0.376E-03 -.140E+01 -.504E+01 0.755E+01 0.135E+01 0.496E+01 -.830E+01 0.736E-01 0.647E-01 0.732E+00 -.384E-03 -.751E-04 -.376E-03 -.638E+02 -.652E+01 -.138E+01 0.629E+02 0.505E+01 0.270E+01 0.874E+00 0.147E+01 -.133E+01 -.481E-02 -.609E-02 0.209E-03 0.638E+02 -.652E+01 0.138E+01 -.629E+02 0.505E+01 -.270E+01 -.874E+00 0.147E+01 0.133E+01 0.481E-02 -.609E-02 -.209E-03 0.638E+02 0.652E+01 0.138E+01 -.629E+02 -.505E+01 -.270E+01 -.874E+00 -.147E+01 0.133E+01 0.481E-02 0.609E-02 -.209E-03 -.638E+02 0.652E+01 -.138E+01 0.629E+02 -.505E+01 0.270E+01 0.874E+00 -.147E+01 -.133E+01 -.481E-02 0.609E-02 0.209E-03 0.391E+02 0.591E+01 0.730E+01 -.413E+02 -.581E+01 -.661E+01 0.215E+01 -.943E-01 -.678E+00 0.686E-02 0.458E-02 0.106E-02 -.391E+02 0.591E+01 -.730E+01 0.413E+02 -.581E+01 0.661E+01 -.215E+01 -.943E-01 0.678E+00 -.686E-02 0.458E-02 -.106E-02 -.391E+02 -.591E+01 -.730E+01 0.413E+02 0.581E+01 0.661E+01 -.215E+01 0.943E-01 0.678E+00 -.686E-02 -.458E-02 -.106E-02 0.391E+02 -.591E+01 0.730E+01 -.413E+02 0.581E+01 -.661E+01 0.215E+01 0.943E-01 -.678E+00 0.686E-02 -.458E-02 0.106E-02 0.281E+02 -.356E-05 -.574E+02 -.286E+02 0.390E-11 0.576E+02 0.494E+00 0.000E+00 -.233E+00 -.581E-02 -.430E-06 0.567E-02 -.281E+02 0.356E-05 0.574E+02 0.286E+02 -.303E-11 -.576E+02 -.494E+00 0.000E+00 0.233E+00 0.581E-02 0.430E-06 -.567E-02 0.145E+02 -.109E-05 0.827E+02 -.146E+02 -.216E-11 -.833E+02 0.108E+00 0.000E+00 0.635E+00 -.315E-02 -.307E-08 0.742E-02 -.145E+02 0.109E-05 -.827E+02 0.146E+02 0.529E-11 0.833E+02 -.108E+00 0.000E+00 -.635E+00 0.315E-02 0.307E-08 -.742E-02 0.224E+02 -.831E+02 0.316E+02 -.227E+02 0.833E+02 -.321E+02 0.277E+00 -.158E+00 0.378E+00 -.201E-02 0.217E-02 -.598E-02 -.224E+02 -.831E+02 -.316E+02 0.227E+02 0.833E+02 0.321E+02 -.277E+00 -.158E+00 -.378E+00 0.201E-02 0.217E-02 0.598E-02 -.224E+02 0.831E+02 -.316E+02 0.227E+02 -.833E+02 0.321E+02 -.277E+00 0.158E+00 -.378E+00 0.201E-02 -.217E-02 0.598E-02 0.224E+02 0.831E+02 0.316E+02 -.227E+02 -.833E+02 -.321E+02 0.277E+00 0.158E+00 0.378E+00 -.201E-02 -.217E-02 -.598E-02 0.307E+02 -.205E+03 0.101E+03 -.408E+02 0.240E+03 -.121E+03 0.102E+02 -.348E+02 0.197E+02 -.868E-02 0.785E-02 -.131E-02 -.307E+02 -.205E+03 -.101E+03 0.408E+02 0.240E+03 0.121E+03 -.102E+02 -.348E+02 -.197E+02 0.868E-02 0.785E-02 0.131E-02 -.307E+02 0.205E+03 -.101E+03 0.408E+02 -.240E+03 0.121E+03 -.102E+02 0.348E+02 -.197E+02 0.868E-02 -.785E-02 0.131E-02 0.307E+02 0.205E+03 0.101E+03 -.408E+02 -.240E+03 -.121E+03 0.102E+02 0.348E+02 0.197E+02 -.868E-02 -.785E-02 -.131E-02 -.319E+01 0.217E+03 0.126E+03 -.636E+01 -.251E+03 -.148E+03 0.957E+01 0.345E+02 0.225E+02 -.307E-02 0.357E-03 0.783E-02 0.319E+01 0.217E+03 -.126E+03 0.636E+01 -.251E+03 0.148E+03 -.957E+01 0.345E+02 -.225E+02 0.307E-02 0.357E-03 -.783E-02 0.319E+01 -.217E+03 -.126E+03 0.636E+01 0.251E+03 0.148E+03 -.957E+01 -.345E+02 -.225E+02 0.307E-02 -.357E-03 -.783E-02 -.319E+01 -.217E+03 0.126E+03 -.636E+01 0.251E+03 -.148E+03 0.957E+01 -.345E+02 0.225E+02 -.307E-02 -.357E-03 0.783E-02 0.275E+02 -.768E+01 -.250E+03 -.418E+02 0.779E+01 0.292E+03 0.144E+02 -.113E+00 -.421E+02 -.843E-02 -.111E-01 0.148E-02 -.275E+02 -.768E+01 0.250E+03 0.418E+02 0.779E+01 -.292E+03 -.144E+02 -.113E+00 0.421E+02 0.843E-02 -.111E-01 -.148E-02 -.275E+02 0.768E+01 0.250E+03 0.418E+02 -.779E+01 -.292E+03 -.144E+02 0.113E+00 0.421E+02 0.843E-02 0.111E-01 -.148E-02 0.275E+02 0.768E+01 -.250E+03 -.418E+02 -.779E+01 0.292E+03 0.144E+02 0.113E+00 -.421E+02 -.843E-02 0.111E-01 0.148E-02 -.182E+02 -.205E+03 0.112E+03 0.102E+02 0.239E+03 -.131E+03 0.807E+01 -.340E+02 0.182E+02 -.430E-02 0.130E-02 0.147E-02 0.182E+02 -.205E+03 -.112E+03 -.102E+02 0.239E+03 0.131E+03 -.807E+01 -.340E+02 -.182E+02 0.430E-02 0.130E-02 -.147E-02 0.182E+02 0.205E+03 -.112E+03 -.102E+02 -.239E+03 0.131E+03 -.807E+01 0.340E+02 -.182E+02 0.430E-02 -.130E-02 -.147E-02 -.182E+02 0.205E+03 0.112E+03 0.102E+02 -.239E+03 -.131E+03 0.807E+01 0.340E+02 0.182E+02 -.430E-02 -.130E-02 0.147E-02 0.243E+02 0.199E+03 0.107E+03 -.352E+02 -.233E+03 -.126E+03 0.110E+02 0.343E+02 0.183E+02 -.821E-02 0.257E-02 -.146E-02 -.243E+02 0.199E+03 -.107E+03 0.352E+02 -.233E+03 0.126E+03 -.110E+02 0.343E+02 -.183E+02 0.821E-02 0.257E-02 0.146E-02 -.243E+02 -.199E+03 -.107E+03 0.352E+02 0.233E+03 0.126E+03 -.110E+02 -.343E+02 -.183E+02 0.821E-02 -.257E-02 0.146E-02 0.243E+02 -.199E+03 0.107E+03 -.352E+02 0.233E+03 -.126E+03 0.110E+02 -.343E+02 0.183E+02 -.821E-02 -.257E-02 -.146E-02 0.394E+02 0.470E+01 -.212E+03 -.510E+02 -.287E+01 0.250E+03 0.117E+02 -.183E+01 -.379E+02 -.514E-02 0.590E-02 -.472E-02 -.394E+02 0.470E+01 0.212E+03 0.510E+02 -.287E+01 -.250E+03 -.117E+02 -.183E+01 0.379E+02 0.514E-02 0.590E-02 0.472E-02 -.394E+02 -.470E+01 0.212E+03 0.510E+02 0.287E+01 -.250E+03 -.117E+02 0.183E+01 0.379E+02 0.514E-02 -.590E-02 0.472E-02 0.394E+02 -.470E+01 -.212E+03 -.510E+02 0.287E+01 0.250E+03 0.117E+02 0.183E+01 -.379E+02 -.514E-02 -.590E-02 -.472E-02 -.251E+03 -.485E+02 -.887E+01 0.292E+03 0.545E+02 0.120E+02 -.408E+02 -.605E+01 -.309E+01 -.131E-01 -.102E-01 0.123E-02 0.251E+03 -.485E+02 0.887E+01 -.292E+03 0.545E+02 -.120E+02 0.408E+02 -.605E+01 0.309E+01 0.131E-01 -.102E-01 -.123E-02 0.251E+03 0.485E+02 0.887E+01 -.292E+03 -.545E+02 -.120E+02 0.408E+02 0.605E+01 0.309E+01 0.131E-01 0.102E-01 -.123E-02 -.251E+03 0.485E+02 -.887E+01 0.292E+03 -.545E+02 0.120E+02 -.408E+02 0.605E+01 -.309E+01 -.131E-01 0.102E-01 0.123E-02 -.265E+03 0.181E+02 0.194E+01 0.312E+03 -.186E+02 -.120E+01 -.467E+02 0.541E+00 -.762E+00 -.112E-01 0.108E-01 -.429E-02 0.265E+03 0.181E+02 -.194E+01 -.312E+03 -.186E+02 0.120E+01 0.467E+02 0.541E+00 0.762E+00 0.112E-01 0.108E-01 0.429E-02 0.265E+03 -.181E+02 -.194E+01 -.312E+03 0.186E+02 0.120E+01 0.467E+02 -.541E+00 0.762E+00 0.112E-01 -.108E-01 0.429E-02 -.265E+03 -.181E+02 0.194E+01 0.312E+03 0.186E+02 -.120E+01 -.467E+02 -.541E+00 -.762E+00 -.112E-01 -.108E-01 -.429E-02 -.450E+00 0.498E-05 -.114E+03 -.106E+02 -.564E-12 0.790E+02 0.110E+02 -.271E-19 0.347E+02 0.108E-01 -.907E-06 -.512E-04 0.450E+00 -.498E-05 0.114E+03 0.106E+02 0.684E-11 -.790E+02 -.110E+02 0.271E-19 -.347E+02 -.108E-01 0.907E-06 0.512E-04 0.327E+01 0.470E-05 -.117E+03 -.876E+01 0.547E-11 0.843E+02 0.549E+01 0.000E+00 0.328E+02 0.212E-02 -.343E-06 0.949E-02 -.327E+01 -.470E-05 0.117E+03 0.876E+01 0.187E-11 -.843E+02 -.549E+01 0.000E+00 -.328E+02 -.212E-02 0.343E-06 -.949E-02 0.197E+02 0.562E+02 -.655E-03 -.222E+02 -.241E+02 -.109E+02 0.250E+01 -.321E+02 0.109E+02 0.606E-02 -.107E-01 0.269E-02 -.197E+02 0.562E+02 0.682E-03 0.222E+02 -.241E+02 0.109E+02 -.250E+01 -.321E+02 -.109E+02 -.606E-02 -.107E-01 -.269E-02 -.197E+02 -.562E+02 0.655E-03 0.222E+02 0.241E+02 0.109E+02 -.250E+01 0.321E+02 -.109E+02 -.606E-02 0.107E-01 -.269E-02 0.197E+02 -.562E+02 -.682E-03 -.222E+02 0.241E+02 -.109E+02 0.250E+01 0.321E+02 0.109E+02 0.606E-02 0.107E-01 0.269E-02 0.173E+02 -.108E+03 0.155E+03 -.524E+02 0.100E+03 -.173E+03 0.351E+02 0.737E+01 0.183E+02 -.143E-02 -.834E-02 0.112E-01 -.173E+02 -.108E+03 -.155E+03 0.524E+02 0.100E+03 0.173E+03 -.351E+02 0.737E+01 -.183E+02 0.144E-02 -.834E-02 -.112E-01 -.173E+02 0.108E+03 -.155E+03 0.524E+02 -.100E+03 0.173E+03 -.351E+02 -.737E+01 -.183E+02 0.143E-02 0.834E-02 -.112E-01 0.173E+02 0.108E+03 0.155E+03 -.524E+02 -.100E+03 -.173E+03 0.351E+02 -.737E+01 0.183E+02 -.144E-02 0.834E-02 0.112E-01 0.214E+02 0.145E+03 0.214E+02 -.543E+02 -.136E+03 -.743E+01 0.329E+02 -.862E+01 -.140E+02 -.231E-03 0.107E-02 0.770E-02 -.214E+02 0.145E+03 -.214E+02 0.543E+02 -.136E+03 0.743E+01 -.329E+02 -.862E+01 0.140E+02 0.232E-03 0.107E-02 -.770E-02 -.214E+02 -.145E+03 -.214E+02 0.543E+02 0.136E+03 0.743E+01 -.329E+02 0.862E+01 0.140E+02 0.231E-03 -.107E-02 -.770E-02 0.214E+02 -.145E+03 0.214E+02 -.543E+02 0.136E+03 -.743E+01 0.329E+02 0.862E+01 -.140E+02 -.232E-03 -.107E-02 0.770E-02 -.196E+02 0.380E+02 -.277E+02 0.401E+02 -.158E+02 0.399E+02 -.205E+02 -.222E+02 -.123E+02 -.354E-02 0.342E-02 -.417E-02 0.196E+02 0.380E+02 0.277E+02 -.401E+02 -.158E+02 -.399E+02 0.205E+02 -.222E+02 0.123E+02 0.354E-02 0.342E-02 0.417E-02 0.196E+02 -.380E+02 0.277E+02 -.401E+02 0.158E+02 -.399E+02 0.205E+02 0.222E+02 0.123E+02 0.354E-02 -.342E-02 0.417E-02 -.196E+02 -.380E+02 -.277E+02 0.401E+02 0.158E+02 0.399E+02 -.205E+02 0.222E+02 -.123E+02 -.354E-02 -.342E-02 -.417E-02 0.298E+02 0.162E-04 -.506E+02 -.583E+02 0.707E-11 0.278E+02 0.284E+02 -.136E-19 0.228E+02 -.111E-02 -.126E-07 -.825E-02 -.298E+02 -.162E-04 0.506E+02 0.583E+02 -.542E-11 -.278E+02 -.284E+02 0.136E-19 -.228E+02 0.111E-02 0.127E-07 0.825E-02 -.699E+02 0.727E-06 -.433E+02 0.777E+02 -.691E-12 0.455E+02 -.781E+01 0.000E+00 -.216E+01 -.528E-03 -.228E-06 -.397E-03 0.699E+02 -.727E-06 0.433E+02 -.777E+02 0.998E-12 -.455E+02 0.781E+01 0.000E+00 0.216E+01 0.528E-03 0.228E-06 0.397E-03 0.396E+02 -.561E-06 -.852E+02 -.444E+02 -.201E-12 0.922E+02 0.484E+01 0.000E+00 -.695E+01 0.549E-03 -.197E-07 0.172E-03 -.396E+02 0.561E-06 0.852E+02 0.444E+02 0.122E-11 -.922E+02 -.484E+01 0.000E+00 0.695E+01 -.549E-03 0.197E-07 -.172E-03 -.545E+02 0.421E-05 -.384E+02 0.613E+02 0.174E-11 0.410E+02 -.690E+01 0.000E+00 -.257E+01 -.362E-03 -.200E-07 0.353E-03 0.545E+02 -.421E-05 0.384E+02 -.613E+02 -.502E-12 -.410E+02 0.690E+01 0.000E+00 0.257E+01 0.362E-03 0.200E-07 -.353E-03 0.466E+02 -.606E-07 -.917E+02 -.516E+02 0.411E-12 0.986E+02 0.500E+01 -.212E-21 -.679E+01 0.356E-03 0.251E-07 0.548E-03 -.466E+02 0.606E-07 0.917E+02 0.516E+02 0.338E-13 -.986E+02 -.500E+01 0.212E-21 0.679E+01 -.356E-03 -.251E-07 -.548E-03 -.357E+02 0.283E+02 -.482E+02 0.401E+02 -.303E+02 0.533E+02 -.435E+01 0.197E+01 -.508E+01 -.181E-03 -.476E-03 -.179E-03 0.357E+02 0.283E+02 0.482E+02 -.401E+02 -.303E+02 -.533E+02 0.435E+01 0.197E+01 0.508E+01 0.181E-03 -.476E-03 0.178E-03 0.357E+02 -.283E+02 0.482E+02 -.401E+02 0.303E+02 -.533E+02 0.435E+01 -.197E+01 0.508E+01 0.181E-03 0.476E-03 0.179E-03 -.357E+02 -.283E+02 -.482E+02 0.401E+02 0.303E+02 0.533E+02 -.435E+01 -.197E+01 -.508E+01 -.181E-03 0.476E-03 -.178E-03 0.432E+02 0.661E+02 0.175E+02 -.478E+02 -.722E+02 -.191E+02 0.465E+01 0.606E+01 0.161E+01 -.247E-03 -.733E-03 0.259E-03 -.432E+02 0.661E+02 -.175E+02 0.478E+02 -.722E+02 0.191E+02 -.465E+01 0.606E+01 -.161E+01 0.247E-03 -.733E-03 -.259E-03 -.432E+02 -.661E+02 -.175E+02 0.478E+02 0.722E+02 0.191E+02 -.465E+01 -.606E+01 -.161E+01 0.247E-03 0.733E-03 -.259E-03 0.432E+02 -.661E+02 0.175E+02 -.478E+02 0.722E+02 -.191E+02 0.465E+01 -.606E+01 0.161E+01 -.247E-03 0.733E-03 0.259E-03 -.628E+02 -.191E+02 0.462E+02 0.698E+02 0.188E+02 -.498E+02 -.699E+01 0.332E+00 0.356E+01 -.176E-03 -.696E-03 0.141E-03 0.628E+02 -.191E+02 -.462E+02 -.698E+02 0.188E+02 0.498E+02 0.699E+01 0.332E+00 -.356E+01 0.176E-03 -.696E-03 -.141E-03 0.628E+02 0.191E+02 -.462E+02 -.698E+02 -.188E+02 0.498E+02 0.699E+01 -.332E+00 -.356E+01 0.176E-03 0.696E-03 -.141E-03 -.628E+02 0.191E+02 0.462E+02 0.698E+02 -.188E+02 -.498E+02 -.699E+01 -.332E+00 0.356E+01 -.176E-03 0.696E-03 0.141E-03 -.189E+02 -.468E+02 -.232E+02 0.201E+02 0.505E+02 0.301E+02 -.124E+01 -.368E+01 -.687E+01 -.696E-03 -.961E-03 0.580E-05 0.189E+02 -.468E+02 0.232E+02 -.201E+02 0.505E+02 -.301E+02 0.124E+01 -.368E+01 0.687E+01 0.696E-03 -.961E-03 -.577E-05 0.189E+02 0.468E+02 0.232E+02 -.201E+02 -.505E+02 -.301E+02 0.124E+01 0.368E+01 0.687E+01 0.696E-03 0.961E-03 -.580E-05 -.189E+02 0.468E+02 -.232E+02 0.201E+02 -.505E+02 0.301E+02 -.124E+01 0.368E+01 -.687E+01 -.696E-03 0.961E-03 0.577E-05 -.331E+02 0.153E+02 0.585E+02 0.362E+02 -.126E+02 -.655E+02 -.310E+01 -.267E+01 0.696E+01 -.273E-03 0.748E-03 0.195E-03 0.331E+02 0.153E+02 -.585E+02 -.362E+02 -.126E+02 0.655E+02 0.310E+01 -.267E+01 -.696E+01 0.273E-03 0.748E-03 -.195E-03 0.331E+02 -.153E+02 -.585E+02 -.362E+02 0.126E+02 0.655E+02 0.310E+01 0.267E+01 -.696E+01 0.273E-03 -.748E-03 -.195E-03 -.331E+02 -.153E+02 0.585E+02 0.362E+02 0.126E+02 -.655E+02 -.310E+01 0.267E+01 0.696E+01 -.273E-03 -.748E-03 0.195E-03 -.423E+02 0.681E+02 -.120E+02 0.469E+02 -.741E+02 0.148E+02 -.460E+01 0.598E+01 -.279E+01 -.617E-03 0.515E-03 0.298E-03 0.423E+02 0.681E+02 0.120E+02 -.469E+02 -.741E+02 -.148E+02 0.460E+01 0.598E+01 0.279E+01 0.617E-03 0.515E-03 -.298E-03 0.423E+02 -.681E+02 0.120E+02 -.469E+02 0.741E+02 -.148E+02 0.460E+01 -.598E+01 0.279E+01 0.617E-03 -.515E-03 -.298E-03 -.423E+02 -.681E+02 -.120E+02 0.469E+02 0.741E+02 0.148E+02 -.460E+01 -.598E+01 -.279E+01 -.617E-03 -.515E-03 0.298E-03 -.169E+01 0.807E+02 -.493E+01 0.228E+01 -.884E+02 0.458E+01 -.626E+00 0.765E+01 0.323E+00 -.608E-03 -.371E-04 -.702E-04 0.169E+01 0.807E+02 0.493E+01 -.228E+01 -.884E+02 -.458E+01 0.626E+00 0.765E+01 -.323E+00 0.607E-03 -.370E-04 0.702E-04 0.169E+01 -.807E+02 0.493E+01 -.228E+01 0.884E+02 -.458E+01 0.626E+00 -.765E+01 -.323E+00 0.608E-03 0.371E-04 0.702E-04 -.169E+01 -.807E+02 -.493E+01 0.228E+01 0.884E+02 0.458E+01 -.626E+00 -.765E+01 0.323E+00 -.607E-03 0.370E-04 -.702E-04 0.430E+02 -.965E+01 0.219E+02 -.495E+02 0.113E+02 -.259E+02 0.648E+01 -.168E+01 0.395E+01 -.888E-03 0.380E-03 -.172E-03 -.430E+02 -.965E+01 -.219E+02 0.495E+02 0.113E+02 0.259E+02 -.648E+01 -.168E+01 -.395E+01 0.888E-03 0.380E-03 0.172E-03 -.430E+02 0.965E+01 -.219E+02 0.495E+02 -.113E+02 0.259E+02 -.648E+01 0.168E+01 -.395E+01 0.888E-03 -.380E-03 0.172E-03 0.430E+02 0.965E+01 0.219E+02 -.495E+02 -.113E+02 -.259E+02 0.648E+01 0.168E+01 0.395E+01 -.888E-03 -.380E-03 -.172E-03 -.594E+02 0.513E-05 0.176E+02 0.664E+02 -.149E-12 -.202E+02 -.698E+01 0.169E-20 0.260E+01 -.118E-02 0.111E-06 -.221E-03 0.594E+02 -.513E-05 -.176E+02 -.664E+02 0.168E-12 0.202E+02 0.698E+01 -.169E-20 -.260E+01 0.118E-02 -.111E-06 0.221E-03 0.133E+02 0.112E-05 -.798E+02 -.137E+02 0.812E-12 0.879E+02 0.427E+00 0.000E+00 -.811E+01 -.421E-03 -.775E-07 0.212E-03 -.133E+02 -.112E-05 0.798E+02 0.137E+02 -.718E-12 -.879E+02 -.427E+00 0.000E+00 0.811E+01 0.421E-03 0.775E-07 -.212E-03 ----------------------------------------------------------------------------------------------- -.176E-09 -.900E-10 -.246E-10 0.782E-13 0.203E-12 0.782E-12 -.142E-13 0.142E-13 -.142E-13 0.102E-10 0.545E-12 0.383E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34488 0.00000 3.86437 0.005980 0.000000 0.009788 5.47667 0.00000 5.51878 -0.005980 0.000000 -0.009788 2.97568 0.00000 8.95370 0.001987 0.000000 0.001642 15.84587 0.00000 0.42945 -0.001987 0.000000 -0.001642 22.79485 4.93333 7.87228 -0.001710 0.004913 0.001977 15.69287 4.93333 1.43666 0.001710 0.004913 -0.001977 5.85979 3.09212 1.47376 0.001710 -0.004913 -0.001977 12.96177 3.09212 7.90939 -0.001710 -0.004913 0.001977 9.41078 0.00000 4.69157 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.49423 4.01272 4.71013 -0.000000 0.000000 -0.000000 14.32732 4.01272 4.67302 -0.000000 0.000000 -0.000000 19.45316 3.99480 2.21668 0.013676 -0.000160 0.000290 19.03456 3.99480 7.09226 -0.013676 -0.000160 -0.000290 9.20148 4.03065 7.12936 -0.013676 0.000160 -0.000290 9.62007 4.03065 2.25378 0.013676 0.000160 0.000290 21.11839 5.31840 4.81442 0.002877 -0.010140 -0.001194 17.36933 5.31840 4.49452 -0.002877 -0.010140 0.001194 7.53625 2.70705 4.53162 -0.002877 0.010140 0.001194 11.28530 2.70705 4.85153 0.002877 0.010140 -0.001194 16.88952 2.73222 9.22989 0.001661 -0.001323 0.010226 21.59820 2.73222 0.07905 -0.001661 -0.001323 -0.010226 11.76512 5.29323 0.11615 -0.001661 0.001323 -0.010226 7.05644 5.29323 9.26699 0.001661 0.001323 0.010226 3.75003 0.00000 2.72500 0.004007 0.000000 -0.006051 15.07152 0.00000 6.65814 -0.004007 0.000000 0.006051 2.13972 0.00000 5.96164 -0.000711 0.000000 -0.008475 16.68183 0.00000 3.42151 0.000711 0.000000 0.008475 23.15514 6.25303 1.16112 -0.001794 -0.003569 0.005361 15.33258 6.25303 8.14782 0.001794 -0.003569 -0.005361 5.49949 1.77242 8.18492 0.001794 0.003569 -0.005361 13.32206 1.77242 1.19823 -0.001794 0.003569 0.005361 20.27702 3.84322 8.66725 -0.001728 -0.001057 -0.002751 18.21070 3.84322 0.64169 0.001728 -0.001057 0.002751 8.37762 4.18223 0.67879 0.001728 0.001057 0.002751 10.44393 4.18223 8.70436 -0.001728 0.001057 -0.002751 20.67418 4.18268 3.96276 0.001442 0.008998 0.010772 17.81354 4.18268 5.34618 -0.001442 0.008998 -0.010772 7.98046 3.84277 5.38328 -0.001442 -0.008998 -0.010772 10.84110 3.84277 3.99986 0.001442 -0.008998 0.010772 20.55415 5.18165 6.16862 0.006834 0.005433 -0.007434 17.93357 5.18165 3.14032 -0.006834 0.005433 0.007434 8.10049 2.84380 3.17743 -0.006834 -0.005433 0.007434 10.72107 2.84380 6.20572 0.006834 -0.005433 -0.007434 20.68434 6.61092 4.18463 -0.001088 -0.009472 -0.000633 17.80338 6.61092 5.12431 0.001088 -0.009472 0.000633 7.97030 1.41453 5.16142 0.001088 0.009472 0.000633 10.85126 1.41453 4.22173 -0.001088 0.009472 -0.000633 20.25162 1.43283 9.00335 -0.007901 -0.004617 -0.002214 18.23610 1.43283 0.30559 0.007901 -0.004617 0.002214 8.40301 6.59262 0.34270 0.007901 0.004617 0.002214 10.41854 6.59262 9.04045 -0.007901 0.004617 -0.002214 21.07274 2.95993 1.46573 0.002945 0.000339 0.008892 17.41498 2.95993 7.84321 -0.002945 0.000339 -0.008892 7.58190 5.06552 7.88032 -0.002945 -0.000339 -0.008892 11.23966 5.06552 1.50283 0.002945 -0.000339 0.008892 22.60500 5.36882 4.89378 -0.003400 0.001540 0.001295 15.88272 5.36882 4.41516 0.003400 0.001540 -0.001295 6.04963 2.65663 4.45227 0.003400 -0.001540 -0.001295 12.77192 2.65663 4.93088 -0.003400 -0.001540 0.001295 3.40456 2.70891 0.17142 0.007835 -0.010052 0.002394 15.41700 2.70891 9.21173 -0.007835 -0.010052 -0.002394 25.25008 5.31654 9.17462 -0.007835 0.010052 -0.002394 13.23764 5.31654 0.13432 0.007835 0.010052 0.002394 0.55953 0.00000 2.01179 -0.011489 0.000000 -0.022342 18.26202 0.00000 7.37135 0.011489 0.000000 0.022342 9.96906 0.00000 6.64860 -0.001782 0.000000 -0.007216 8.85249 0.00000 2.73455 0.001782 0.000000 0.007216 3.63121 2.74842 6.11654 -0.011653 -0.006056 -0.001354 15.19034 2.74842 3.26661 0.011653 -0.006056 0.001354 25.02342 5.27703 3.22951 0.011653 0.006056 0.001354 13.46430 5.27703 6.07943 -0.011653 0.006056 -0.001354 20.17423 5.81912 1.56275 -0.008854 0.012488 -0.020000 18.31349 5.81912 7.74619 0.008854 0.012488 0.020000 8.48040 2.20633 7.78330 0.008854 -0.012488 0.020000 10.34115 2.20633 1.59985 -0.008854 -0.012488 -0.020000 19.81741 2.40101 6.02780 0.002097 -0.004562 -0.010583 18.67031 2.40101 3.28114 -0.002097 -0.004562 0.010583 8.83722 5.62444 3.31824 -0.002097 0.004562 0.010583 9.98433 5.62444 6.06491 0.002097 0.004562 -0.010583 3.57338 3.00467 3.20510 0.007508 0.008622 0.009773 15.24817 3.00467 6.17805 -0.007508 0.008622 -0.009773 25.08125 5.02078 6.14095 -0.007508 -0.008622 -0.009773 13.40647 5.02078 3.16800 0.007508 -0.008622 0.009773 12.30331 0.00000 7.83098 -0.005264 0.000000 -0.001480 6.51824 0.00000 1.55216 0.005264 0.000000 0.001480 1.49944 0.00000 2.29342 0.014182 0.000000 0.014322 17.32211 0.00000 7.08973 -0.014182 0.000000 -0.014322 0.01814 0.00000 2.81718 -0.002242 0.000000 0.011488 18.80341 0.00000 6.56597 0.002242 0.000000 -0.011488 10.90002 0.00000 7.01180 -0.022100 0.000000 -0.000233 7.92153 0.00000 2.37135 0.022100 0.000000 0.000233 9.39716 0.00000 7.43435 0.007355 0.000000 0.001786 9.42439 0.00000 1.94880 -0.007355 0.000000 -0.001786 4.25407 2.44010 6.84707 -0.008958 0.007097 -0.001821 14.56748 2.44010 2.53608 0.008958 0.007097 0.001821 24.40056 5.58535 2.49897 0.008958 -0.007097 0.001821 14.08716 5.58535 6.80997 -0.008958 -0.007097 -0.001821 3.05501 1.97015 5.92160 0.016549 0.015692 0.003083 15.76654 1.97015 3.46155 -0.016549 0.015692 -0.003083 25.59963 6.05530 3.42445 -0.016549 -0.015692 -0.003083 12.88809 6.05530 5.88449 0.016549 -0.015692 0.003083 21.06513 5.78116 1.13608 0.005361 -0.003630 -0.010934 17.42259 5.78116 8.17286 -0.005361 -0.003630 0.010934 7.58951 2.24429 8.20996 -0.005361 0.003630 0.010934 11.23204 2.24429 1.17318 0.005361 0.003630 -0.010934 20.35128 6.27592 2.41993 0.002935 -0.001906 0.007847 18.13645 6.27592 6.88902 -0.002935 -0.001906 -0.007847 8.30336 1.74953 6.92612 -0.002935 0.001906 -0.007847 10.51819 1.74953 2.45703 0.002935 0.001906 0.007847 20.21479 2.71621 5.18418 -0.007630 -0.008602 0.008559 18.27293 2.71621 4.12477 0.007630 -0.008602 -0.008559 8.43985 5.30924 4.16187 0.007630 0.008602 -0.008559 10.38170 5.30924 5.22128 -0.007630 0.008602 0.008559 20.39445 1.67572 6.35408 0.000521 0.011253 0.009343 18.09327 1.67572 2.95486 -0.000521 0.011253 -0.009343 8.26019 6.34973 2.99196 -0.000521 -0.011253 -0.009343 10.56136 6.34973 6.39119 0.000521 -0.011253 0.009343 3.64608 2.01851 3.15770 -0.006474 -0.011281 -0.012648 15.17547 2.01851 6.22545 0.006474 -0.011281 0.012648 25.00856 6.00694 6.18834 0.006474 0.011281 0.012648 13.47916 6.00694 3.12060 -0.006474 0.011281 -0.012648 22.41060 3.20585 2.62501 0.002006 -0.005872 0.001619 16.07712 3.20585 6.68393 -0.002006 -0.005872 -0.001619 6.24403 4.81960 6.72104 -0.002006 0.005872 -0.001619 12.57752 4.81960 2.66211 0.002006 0.005872 0.001619 13.24581 0.00000 7.51520 -0.002467 0.000000 0.001096 5.57574 0.00000 1.86795 0.002467 0.000000 -0.001096 12.28267 0.00000 8.81223 0.003813 0.000000 0.012169 6.53888 0.00000 0.57092 -0.003813 0.000000 -0.012169 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3154007992 eV energy without entropy= -689.3154007992 energy(sigma->0) = -689.31540080 d Force = 0.3934786E-03[ 0.312E-03, 0.475E-03] d Energy = 0.4046990E-03-0.112E-04 d Force = 0.1064525E+01[ 0.106E+01, 0.106E+01] d Ewald = 0.1129893E+01-0.654E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000405 1 .order -0.000396 -0.000475 -0.000316 (g-gl).g = 0.200E-02 g.g = 0.189E-02 gl.gl = 0.262E-02 g(Force) = 0.189E-02 g(Stress)= 0.412E-05 ortho =-0.959E-04 gamma = 0.76458 trial = 0.26111 opt step = 0.78284 (harmonic = 0.78284) maximal distance =0.00287504 next E = -689.315708 (d E = -0.00071) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8532361E-03 (-0.2153044E-01) number of electron 559.9999999 magnetization augmentation part 35.1274950 magnetization free energy = -0.676717270813E+03 energy without entropy= -0.676717270813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3594563E-03 (-0.4766740E-03) number of electron 559.9999999 magnetization augmentation part 35.1294511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0038 1.0038 free energy = -0.676717630269E+03 energy without entropy= -0.676717630269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3377543E-04 (-0.1261206E-04) number of electron 559.9999999 magnetization augmentation part 35.1295092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3516 1.0532 1.6501 free energy = -0.676717596494E+03 energy without entropy= -0.676717596494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8560426E-05 (-0.6754564E-05) number of electron 559.9999999 magnetization augmentation part 35.1295092 magnetization free energy = -0.676717587934E+03 energy without entropy= -0.676717587934E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3661 2 -35.3661 3 -34.8557 4 -34.8557 5 -34.8074 6 -34.8074 7 -34.8074 8 -34.8074 9 -38.9903 10 -38.7674 11 -38.8899 12 -38.8899 13 -38.8554 14 -38.8554 15 -38.8554 16 -38.8554 17 -95.1132 18 -95.1132 19 -95.1132 20 -95.1132 21 -94.6041 22 -94.6041 23 -94.6041 24 -94.6041 25 -93.7677 26 -93.7677 27 -93.5291 28 -93.5291 29 -93.1139 30 -93.1139 31 -93.1139 32 -93.1139 33 -74.2190 34 -74.2190 35 -74.2190 36 -74.2190 37 -74.6757 38 -74.6757 39 -74.6757 40 -74.6757 41 -74.5612 42 -74.5612 43 -74.5612 44 -74.5612 45 -74.7995 46 -74.7995 47 -74.7995 48 -74.7995 49 -74.2290 50 -74.2290 51 -74.2290 52 -74.2290 53 -74.3047 54 -74.3047 55 -74.3047 56 -74.3047 57 -74.6859 58 -74.6859 59 -74.6859 60 -74.6859 61 -73.9451 62 -73.9451 63 -73.9451 64 -73.9451 65 -75.0074 66 -75.0074 67 -74.7770 68 -74.7770 69 -75.0671 70 -75.0671 71 -75.0671 72 -75.0671 73 -74.6817 74 -74.6817 75 -74.6817 76 -74.6817 77 -75.1072 78 -75.1072 79 -75.1072 80 -75.1072 81 -74.9276 82 -74.9276 83 -74.9276 84 -74.9276 85 -75.0264 86 -75.0264 87 -38.5466 88 -38.5466 89 -38.9672 90 -38.9672 91 -37.9329 92 -37.9329 93 -38.8358 94 -38.8358 95 -38.1264 96 -38.1263 97 -38.1264 98 -38.1263 99 -38.6559 100 -38.6559 101 -38.6559 102 -38.6559 103 -38.0705 104 -38.0705 105 -38.0705 106 -38.0705 107 -38.3282 108 -38.3283 109 -38.3282 110 -38.3283 111 -38.6610 112 -38.6610 113 -38.6610 114 -38.6610 115 -38.6627 116 -38.6626 117 -38.6627 118 -38.6626 119 -38.4286 120 -38.4286 121 -38.4286 122 -38.4286 123 -38.1699 124 -38.1699 125 -38.1699 126 -38.1699 127 -38.4967 128 -38.4967 129 -38.6871 130 -38.6871 E-fermi : -0.0499 XC(G=0): -8.6468 alpha+bet : -7.8958 Fermi energy: -0.0499195836 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0883 2.00000 2 -28.0883 2.00000 3 -27.6018 2.00000 4 -27.6016 2.00000 5 -27.5466 2.00000 6 -27.5465 2.00000 7 -27.5398 2.00000 8 -27.5398 2.00000 9 -23.5669 2.00000 10 -23.5569 2.00000 11 -23.4921 2.00000 12 -23.4885 2.00000 13 -23.0416 2.00000 14 -23.0365 2.00000 15 -22.9843 2.00000 16 -22.9797 2.00000 17 -19.9261 2.00000 18 -19.9042 2.00000 19 -19.8382 2.00000 20 -19.8259 2.00000 21 -19.7915 2.00000 22 -19.7909 2.00000 23 -19.7684 2.00000 24 -19.7219 2.00000 25 -19.6793 2.00000 26 -19.6789 2.00000 27 -19.6714 2.00000 28 -19.6293 2.00000 29 -19.6276 2.00000 30 -19.6190 2.00000 31 -19.5749 2.00000 32 -19.5738 2.00000 33 -19.5599 2.00000 34 -19.5515 2.00000 35 -19.5385 2.00000 36 -19.5076 2.00000 37 -19.3663 2.00000 38 -19.3462 2.00000 39 -19.3129 2.00000 40 -19.3099 2.00000 41 -19.3006 2.00000 42 -19.2960 2.00000 43 -19.2515 2.00000 44 -19.2466 2.00000 45 -19.2378 2.00000 46 -19.2361 2.00000 47 -19.1982 2.00000 48 -19.1872 2.00000 49 -19.1561 2.00000 50 -19.1375 2.00000 51 -18.9028 2.00000 52 -18.8590 2.00000 53 -18.8386 2.00000 54 -18.8231 2.00000 55 -18.8160 2.00000 56 -18.7972 2.00000 57 -18.7754 2.00000 58 -18.7747 2.00000 59 -18.7283 2.00000 60 -18.7157 2.00000 61 -18.6747 2.00000 62 -18.6606 2.00000 63 -13.4376 2.00000 64 -13.4366 2.00000 65 -13.1365 2.00000 66 -13.1338 2.00000 67 -12.8887 2.00000 68 -12.8855 2.00000 69 -12.7474 2.00000 70 -12.7449 2.00000 71 -11.6112 2.00000 72 -11.6108 2.00000 73 -11.5885 2.00000 74 -11.5860 2.00000 75 -11.5504 2.00000 76 -11.5503 2.00000 77 -11.1615 2.00000 78 -11.1539 2.00000 79 -11.1404 2.00000 80 -11.1338 2.00000 81 -11.1195 2.00000 82 -11.1164 2.00000 83 -11.1095 2.00000 84 -11.0997 2.00000 85 -11.0898 2.00000 86 -11.0840 2.00000 87 -11.0679 2.00000 88 -11.0647 2.00000 89 -11.0423 2.00000 90 -11.0392 2.00000 91 -11.0389 2.00000 92 -11.0366 2.00000 93 -11.0275 2.00000 94 -11.0258 2.00000 95 -9.5889 2.00000 96 -9.4045 2.00000 97 -9.3524 2.00000 98 -9.1782 2.00000 99 -8.9727 2.00000 100 -8.7377 2.00000 101 -8.7322 2.00000 102 -8.6115 2.00000 103 -8.0738 2.00000 104 -7.9906 2.00000 105 -7.7809 2.00000 106 -7.7518 2.00000 107 -7.7406 2.00000 108 -7.7362 2.00000 109 -7.6801 2.00000 110 -7.6618 2.00000 111 -7.5623 2.00000 112 -7.5521 2.00000 113 -7.5162 2.00000 114 -7.5012 2.00000 115 -7.4777 2.00000 116 -7.4605 2.00000 117 -7.4320 2.00000 118 -7.4213 2.00000 119 -7.3887 2.00000 120 -7.2860 2.00000 121 -7.2726 2.00000 122 -7.2361 2.00000 123 -7.1726 2.00000 124 -7.1296 2.00000 125 -7.0690 2.00000 126 -7.0147 2.00000 127 -6.9910 2.00000 128 -6.8349 2.00000 129 -6.8323 2.00000 130 -6.7371 2.00000 131 -6.6892 2.00000 132 -6.6712 2.00000 133 -6.6638 2.00000 134 -6.6101 2.00000 135 -6.5742 2.00000 136 -6.5605 2.00000 137 -6.4121 2.00000 138 -6.3508 2.00000 139 -6.2630 2.00000 140 -6.2567 2.00000 141 -6.2355 2.00000 142 -6.1120 2.00000 143 -6.1077 2.00000 144 -6.1050 2.00000 145 -5.8927 2.00000 146 -5.8828 2.00000 147 -5.7060 2.00000 148 -5.6688 2.00000 149 -5.4317 2.00000 150 -5.3841 2.00000 151 -5.2222 2.00000 152 -5.1870 2.00000 153 -5.0133 2.00000 154 -4.9420 2.00000 155 -4.9349 2.00000 156 -4.8052 2.00000 157 -4.8051 2.00000 158 -4.7610 2.00000 159 -4.6553 2.00000 160 -4.6439 2.00000 161 -4.6184 2.00000 162 -4.5557 2.00000 163 -4.5075 2.00000 164 -4.4767 2.00000 165 -4.3526 2.00000 166 -4.3393 2.00000 167 -4.1498 2.00000 168 -4.1309 2.00000 169 -3.8932 2.00000 170 -3.8033 2.00000 171 -3.7884 2.00000 172 -3.7821 2.00000 173 -3.6946 2.00000 174 -3.6690 2.00000 175 -3.6022 2.00000 176 -3.5464 2.00000 177 -3.4940 2.00000 178 -3.4571 2.00000 179 -3.4558 2.00000 180 -3.3878 2.00000 181 -3.3310 2.00000 182 -3.2818 2.00000 183 -3.2658 2.00000 184 -3.2400 2.00000 185 -3.2273 2.00000 186 -3.2178 2.00000 187 -3.1801 2.00000 188 -3.1679 2.00000 189 -3.0923 2.00000 190 -3.0906 2.00000 191 -3.0898 2.00000 192 -3.0137 2.00000 193 -2.9503 2.00000 194 -2.9447 2.00000 195 -2.8761 2.00000 196 -2.8500 2.00000 197 -2.8339 2.00000 198 -2.8121 2.00000 199 -2.7747 2.00000 200 -2.7403 2.00000 201 -2.7283 2.00000 202 -2.7091 2.00000 203 -2.5562 2.00000 204 -2.5106 2.00000 205 -2.5097 2.00000 206 -2.4776 2.00000 207 -2.4762 2.00000 208 -2.4619 2.00000 209 -2.3728 2.00000 210 -2.3386 2.00000 211 -2.3328 2.00000 212 -2.3237 2.00000 213 -2.2757 2.00000 214 -2.2482 2.00000 215 -2.2373 2.00000 216 -2.2039 2.00000 217 -2.1487 2.00000 218 -2.1061 2.00000 219 -1.9934 2.00000 220 -1.9671 2.00000 221 -1.9445 2.00000 222 -1.8935 2.00000 223 -1.8130 2.00000 224 -1.8104 2.00000 225 -1.7843 2.00000 226 -1.7802 2.00000 227 -1.7457 2.00000 228 -1.6536 2.00000 229 -1.6385 2.00000 230 -1.6315 2.00000 231 -1.5680 2.00000 232 -1.5655 2.00000 233 -1.5358 2.00000 234 -1.5176 2.00000 235 -1.4291 2.00000 236 -1.4225 2.00000 237 -1.4001 2.00000 238 -1.3847 2.00000 239 -1.3624 2.00000 240 -1.3401 2.00000 241 -1.3257 2.00000 242 -1.3057 2.00000 243 -1.2938 2.00000 244 -1.2863 2.00000 245 -1.2356 2.00000 246 -1.2273 2.00000 247 -1.2143 2.00000 248 -1.1893 2.00000 249 -1.1640 2.00000 250 -1.1426 2.00000 251 -1.0970 2.00000 252 -1.0732 2.00000 253 -1.0689 2.00000 254 -1.0684 2.00000 255 -1.0261 2.00000 256 -0.9869 2.00000 257 -0.9745 2.00000 258 -0.9317 2.00000 259 -0.9273 2.00000 260 -0.9092 2.00000 261 -0.8860 2.00000 262 -0.8849 2.00000 263 -0.8752 2.00000 264 -0.8667 2.00000 265 -0.8379 2.00000 266 -0.8262 2.00000 267 -0.7650 2.00000 268 -0.7265 2.00000 269 -0.7015 2.00000 270 -0.6511 2.00000 271 -0.6400 2.00000 272 -0.6315 2.00000 273 -0.6169 2.00000 274 -0.6042 2.00000 275 -0.5671 2.00000 276 -0.5431 2.00000 277 -0.4614 2.00000 278 -0.4587 2.00000 279 -0.3595 2.00000 280 -0.3225 2.00000 281 4.6506 0.00000 282 5.7688 0.00000 283 5.9367 0.00000 284 6.3771 0.00000 285 6.4026 0.00000 286 6.5406 0.00000 287 6.5434 0.00000 288 6.6714 0.00000 289 6.8406 0.00000 290 6.8850 0.00000 291 7.0847 0.00000 292 7.1369 0.00000 293 7.1817 0.00000 294 7.2448 0.00000 295 7.2794 0.00000 296 7.3227 0.00000 297 7.3679 0.00000 298 7.3932 0.00000 299 7.6424 0.00000 300 7.6977 0.00000 301 7.7283 0.00000 302 7.7366 0.00000 303 7.7379 0.00000 304 7.7674 0.00000 305 7.7934 0.00000 306 7.8551 0.00000 307 7.8846 0.00000 308 7.9135 0.00000 309 7.9168 0.00000 310 7.9493 0.00000 311 7.9705 0.00000 312 7.9809 0.00000 313 8.0070 0.00000 314 8.0540 0.00000 315 8.1073 0.00000 316 8.1105 0.00000 317 8.1260 0.00000 318 8.1698 0.00000 319 8.1917 0.00000 320 8.2040 0.00000 321 8.2523 0.00000 322 8.2903 0.00000 323 8.3128 0.00000 324 8.4275 0.00000 325 8.4296 0.00000 326 8.4408 0.00000 327 8.4430 0.00000 328 8.4502 0.00000 329 8.5346 0.00000 330 8.5544 0.00000 331 8.6326 0.00000 332 8.6343 0.00000 333 8.6440 0.00000 334 8.6998 0.00000 335 8.7115 0.00000 336 8.7839 0.00000 337 8.8216 0.00000 338 8.8396 0.00000 339 8.9121 0.00000 340 8.9266 0.00000 341 8.9392 0.00000 342 8.9715 0.00000 343 9.0179 0.00000 344 9.0344 0.00000 345 9.0438 0.00000 346 9.1304 0.00000 347 9.1354 0.00000 348 9.1445 0.00000 349 9.1716 0.00000 350 9.1779 0.00000 351 9.2186 0.00000 352 9.2379 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0883 2.00000 2 -28.0883 2.00000 3 -27.6017 2.00000 4 -27.6017 2.00000 5 -27.5466 2.00000 6 -27.5466 2.00000 7 -27.5398 2.00000 8 -27.5398 2.00000 9 -23.5661 2.00000 10 -23.5577 2.00000 11 -23.4929 2.00000 12 -23.4877 2.00000 13 -23.0421 2.00000 14 -23.0359 2.00000 15 -22.9836 2.00000 16 -22.9803 2.00000 17 -19.9218 2.00000 18 -19.9094 2.00000 19 -19.8355 2.00000 20 -19.8247 2.00000 21 -19.7931 2.00000 22 -19.7918 2.00000 23 -19.7672 2.00000 24 -19.7287 2.00000 25 -19.6814 2.00000 26 -19.6751 2.00000 27 -19.6644 2.00000 28 -19.6298 2.00000 29 -19.6251 2.00000 30 -19.6241 2.00000 31 -19.5823 2.00000 32 -19.5727 2.00000 33 -19.5547 2.00000 34 -19.5503 2.00000 35 -19.5401 2.00000 36 -19.5070 2.00000 37 -19.3653 2.00000 38 -19.3470 2.00000 39 -19.3155 2.00000 40 -19.3054 2.00000 41 -19.2999 2.00000 42 -19.2989 2.00000 43 -19.2492 2.00000 44 -19.2463 2.00000 45 -19.2434 2.00000 46 -19.2351 2.00000 47 -19.1918 2.00000 48 -19.1908 2.00000 49 -19.1520 2.00000 50 -19.1420 2.00000 51 -18.9027 2.00000 52 -18.8595 2.00000 53 -18.8385 2.00000 54 -18.8237 2.00000 55 -18.8160 2.00000 56 -18.7964 2.00000 57 -18.7752 2.00000 58 -18.7745 2.00000 59 -18.7281 2.00000 60 -18.7160 2.00000 61 -18.6751 2.00000 62 -18.6604 2.00000 63 -13.4375 2.00000 64 -13.4367 2.00000 65 -13.1367 2.00000 66 -13.1335 2.00000 67 -12.8874 2.00000 68 -12.8869 2.00000 69 -12.7463 2.00000 70 -12.7457 2.00000 71 -11.6114 2.00000 72 -11.6109 2.00000 73 -11.5877 2.00000 74 -11.5868 2.00000 75 -11.5504 2.00000 76 -11.5503 2.00000 77 -11.1584 2.00000 78 -11.1581 2.00000 79 -11.1381 2.00000 80 -11.1377 2.00000 81 -11.1132 2.00000 82 -11.1125 2.00000 83 -11.1104 2.00000 84 -11.1094 2.00000 85 -11.0853 2.00000 86 -11.0850 2.00000 87 -11.0666 2.00000 88 -11.0665 2.00000 89 -11.0413 2.00000 90 -11.0410 2.00000 91 -11.0379 2.00000 92 -11.0378 2.00000 93 -11.0265 2.00000 94 -11.0264 2.00000 95 -9.5831 2.00000 96 -9.4136 2.00000 97 -9.3476 2.00000 98 -9.1909 2.00000 99 -8.9348 2.00000 100 -8.7826 2.00000 101 -8.7241 2.00000 102 -8.6034 2.00000 103 -8.0484 2.00000 104 -8.0170 2.00000 105 -7.7903 2.00000 106 -7.7576 2.00000 107 -7.7301 2.00000 108 -7.7052 2.00000 109 -7.6912 2.00000 110 -7.6308 2.00000 111 -7.6060 2.00000 112 -7.5494 2.00000 113 -7.5403 2.00000 114 -7.5201 2.00000 115 -7.4703 2.00000 116 -7.4341 2.00000 117 -7.4186 2.00000 118 -7.4039 2.00000 119 -7.3759 2.00000 120 -7.3206 2.00000 121 -7.2694 2.00000 122 -7.2122 2.00000 123 -7.1816 2.00000 124 -7.1465 2.00000 125 -7.0548 2.00000 126 -7.0156 2.00000 127 -6.9656 2.00000 128 -6.9616 2.00000 129 -6.7857 2.00000 130 -6.7311 2.00000 131 -6.6723 2.00000 132 -6.6687 2.00000 133 -6.6399 2.00000 134 -6.6064 2.00000 135 -6.5721 2.00000 136 -6.5563 2.00000 137 -6.4336 2.00000 138 -6.3423 2.00000 139 -6.2700 2.00000 140 -6.2503 2.00000 141 -6.2461 2.00000 142 -6.1129 2.00000 143 -6.1081 2.00000 144 -6.1033 2.00000 145 -5.9013 2.00000 146 -5.8754 2.00000 147 -5.6982 2.00000 148 -5.6749 2.00000 149 -5.4143 2.00000 150 -5.3952 2.00000 151 -5.2471 2.00000 152 -5.1853 2.00000 153 -4.9947 2.00000 154 -4.9712 2.00000 155 -4.8642 2.00000 156 -4.8226 2.00000 157 -4.7595 2.00000 158 -4.7361 2.00000 159 -4.7202 2.00000 160 -4.6566 2.00000 161 -4.6370 2.00000 162 -4.5534 2.00000 163 -4.4884 2.00000 164 -4.4836 2.00000 165 -4.3583 2.00000 166 -4.3495 2.00000 167 -4.1565 2.00000 168 -4.1270 2.00000 169 -3.9076 2.00000 170 -3.8129 2.00000 171 -3.7781 2.00000 172 -3.7684 2.00000 173 -3.6856 2.00000 174 -3.6763 2.00000 175 -3.6095 2.00000 176 -3.5681 2.00000 177 -3.4763 2.00000 178 -3.4735 2.00000 179 -3.4516 2.00000 180 -3.4048 2.00000 181 -3.3260 2.00000 182 -3.2858 2.00000 183 -3.2594 2.00000 184 -3.2420 2.00000 185 -3.1948 2.00000 186 -3.1917 2.00000 187 -3.1696 2.00000 188 -3.1401 2.00000 189 -3.1401 2.00000 190 -3.0994 2.00000 191 -3.0711 2.00000 192 -3.0094 2.00000 193 -2.9616 2.00000 194 -2.9401 2.00000 195 -2.9221 2.00000 196 -2.8509 2.00000 197 -2.8347 2.00000 198 -2.7860 2.00000 199 -2.7523 2.00000 200 -2.7475 2.00000 201 -2.7394 2.00000 202 -2.6925 2.00000 203 -2.5261 2.00000 204 -2.5144 2.00000 205 -2.5073 2.00000 206 -2.4949 2.00000 207 -2.4733 2.00000 208 -2.4684 2.00000 209 -2.3840 2.00000 210 -2.3476 2.00000 211 -2.3213 2.00000 212 -2.3190 2.00000 213 -2.2709 2.00000 214 -2.2486 2.00000 215 -2.2405 2.00000 216 -2.2074 2.00000 217 -2.1400 2.00000 218 -2.1147 2.00000 219 -1.9803 2.00000 220 -1.9673 2.00000 221 -1.9492 2.00000 222 -1.9490 2.00000 223 -1.8254 2.00000 224 -1.8068 2.00000 225 -1.7727 2.00000 226 -1.7562 2.00000 227 -1.7064 2.00000 228 -1.6817 2.00000 229 -1.6447 2.00000 230 -1.6398 2.00000 231 -1.5589 2.00000 232 -1.5533 2.00000 233 -1.5478 2.00000 234 -1.4897 2.00000 235 -1.4692 2.00000 236 -1.4040 2.00000 237 -1.4020 2.00000 238 -1.3792 2.00000 239 -1.3500 2.00000 240 -1.3430 2.00000 241 -1.3419 2.00000 242 -1.3206 2.00000 243 -1.2801 2.00000 244 -1.2634 2.00000 245 -1.2519 2.00000 246 -1.2443 2.00000 247 -1.1899 2.00000 248 -1.1867 2.00000 249 -1.1736 2.00000 250 -1.1191 2.00000 251 -1.1015 2.00000 252 -1.0988 2.00000 253 -1.0808 2.00000 254 -1.0541 2.00000 255 -1.0420 2.00000 256 -0.9841 2.00000 257 -0.9653 2.00000 258 -0.9328 2.00000 259 -0.9253 2.00000 260 -0.9158 2.00000 261 -0.9038 2.00000 262 -0.8915 2.00000 263 -0.8786 2.00000 264 -0.8767 2.00000 265 -0.8015 2.00000 266 -0.7952 2.00000 267 -0.7751 2.00000 268 -0.7190 2.00000 269 -0.6900 2.00000 270 -0.6507 2.00000 271 -0.6471 2.00000 272 -0.6340 2.00000 273 -0.6258 2.00000 274 -0.6162 2.00000 275 -0.5594 2.00000 276 -0.5564 2.00000 277 -0.5076 2.00000 278 -0.3855 2.00000 279 -0.3715 2.00000 280 -0.3458 2.00000 281 5.0258 0.00000 282 5.1370 0.00000 283 6.0979 0.00000 284 6.1507 0.00000 285 6.5099 0.00000 286 6.5251 0.00000 287 6.5453 0.00000 288 6.7458 0.00000 289 6.9235 0.00000 290 7.0710 0.00000 291 7.0785 0.00000 292 7.1320 0.00000 293 7.2498 0.00000 294 7.2720 0.00000 295 7.3169 0.00000 296 7.3681 0.00000 297 7.3881 0.00000 298 7.5386 0.00000 299 7.5452 0.00000 300 7.6104 0.00000 301 7.6426 0.00000 302 7.6733 0.00000 303 7.7509 0.00000 304 7.7584 0.00000 305 7.7986 0.00000 306 7.8014 0.00000 307 7.8529 0.00000 308 7.8888 0.00000 309 7.9077 0.00000 310 7.9116 0.00000 311 7.9626 0.00000 312 7.9656 0.00000 313 8.0336 0.00000 314 8.0432 0.00000 315 8.0734 0.00000 316 8.0842 0.00000 317 8.1595 0.00000 318 8.1932 0.00000 319 8.2143 0.00000 320 8.2615 0.00000 321 8.2740 0.00000 322 8.3006 0.00000 323 8.3424 0.00000 324 8.3561 0.00000 325 8.3710 0.00000 326 8.4036 0.00000 327 8.4271 0.00000 328 8.4458 0.00000 329 8.5138 0.00000 330 8.5393 0.00000 331 8.5875 0.00000 332 8.5888 0.00000 333 8.6522 0.00000 334 8.7349 0.00000 335 8.7421 0.00000 336 8.8289 0.00000 337 8.8297 0.00000 338 8.8505 0.00000 339 8.8696 0.00000 340 8.9487 0.00000 341 8.9686 0.00000 342 8.9729 0.00000 343 8.9931 0.00000 344 9.0076 0.00000 345 9.0352 0.00000 346 9.0798 0.00000 347 9.1411 0.00000 348 9.1727 0.00000 349 9.2221 0.00000 350 9.2332 0.00000 351 9.2355 0.00000 352 9.2589 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0883 2.00000 2 -28.0883 2.00000 3 -27.6018 2.00000 4 -27.6017 2.00000 5 -27.5466 2.00000 6 -27.5465 2.00000 7 -27.5398 2.00000 8 -27.5398 2.00000 9 -23.5653 2.00000 10 -23.5585 2.00000 11 -23.4938 2.00000 12 -23.4869 2.00000 13 -23.0427 2.00000 14 -23.0353 2.00000 15 -22.9831 2.00000 16 -22.9810 2.00000 17 -19.9279 2.00000 18 -19.9015 2.00000 19 -19.8352 2.00000 20 -19.8248 2.00000 21 -19.7953 2.00000 22 -19.7916 2.00000 23 -19.7629 2.00000 24 -19.7350 2.00000 25 -19.6851 2.00000 26 -19.6690 2.00000 27 -19.6611 2.00000 28 -19.6358 2.00000 29 -19.6259 2.00000 30 -19.6241 2.00000 31 -19.5826 2.00000 32 -19.5726 2.00000 33 -19.5511 2.00000 34 -19.5496 2.00000 35 -19.5434 2.00000 36 -19.5062 2.00000 37 -19.3621 2.00000 38 -19.3483 2.00000 39 -19.3202 2.00000 40 -19.3020 2.00000 41 -19.3008 2.00000 42 -19.2983 2.00000 43 -19.2489 2.00000 44 -19.2480 2.00000 45 -19.2414 2.00000 46 -19.2373 2.00000 47 -19.1956 2.00000 48 -19.1834 2.00000 49 -19.1489 2.00000 50 -19.1474 2.00000 51 -18.9024 2.00000 52 -18.8602 2.00000 53 -18.8383 2.00000 54 -18.8248 2.00000 55 -18.8157 2.00000 56 -18.7958 2.00000 57 -18.7759 2.00000 58 -18.7736 2.00000 59 -18.7279 2.00000 60 -18.7163 2.00000 61 -18.6756 2.00000 62 -18.6602 2.00000 63 -13.4383 2.00000 64 -13.4359 2.00000 65 -13.1368 2.00000 66 -13.1332 2.00000 67 -12.8882 2.00000 68 -12.8860 2.00000 69 -12.7477 2.00000 70 -12.7442 2.00000 71 -11.6121 2.00000 72 -11.6106 2.00000 73 -11.5875 2.00000 74 -11.5869 2.00000 75 -11.5505 2.00000 76 -11.5502 2.00000 77 -11.1611 2.00000 78 -11.1541 2.00000 79 -11.1407 2.00000 80 -11.1331 2.00000 81 -11.1188 2.00000 82 -11.1175 2.00000 83 -11.1089 2.00000 84 -11.1011 2.00000 85 -11.0907 2.00000 86 -11.0836 2.00000 87 -11.0680 2.00000 88 -11.0644 2.00000 89 -11.0429 2.00000 90 -11.0402 2.00000 91 -11.0383 2.00000 92 -11.0360 2.00000 93 -11.0273 2.00000 94 -11.0259 2.00000 95 -9.5833 2.00000 96 -9.4064 2.00000 97 -9.3497 2.00000 98 -9.1866 2.00000 99 -8.9409 2.00000 100 -8.7764 2.00000 101 -8.7756 2.00000 102 -8.5557 2.00000 103 -8.0625 2.00000 104 -7.9823 2.00000 105 -7.8002 2.00000 106 -7.7884 2.00000 107 -7.7203 2.00000 108 -7.7013 2.00000 109 -7.6927 2.00000 110 -7.6596 2.00000 111 -7.6063 2.00000 112 -7.5426 2.00000 113 -7.4969 2.00000 114 -7.4936 2.00000 115 -7.4704 2.00000 116 -7.4701 2.00000 117 -7.4232 2.00000 118 -7.3921 2.00000 119 -7.3537 2.00000 120 -7.3418 2.00000 121 -7.2716 2.00000 122 -7.2313 2.00000 123 -7.2069 2.00000 124 -7.1332 2.00000 125 -7.0695 2.00000 126 -7.0088 2.00000 127 -6.9485 2.00000 128 -6.9072 2.00000 129 -6.8627 2.00000 130 -6.7403 2.00000 131 -6.6596 2.00000 132 -6.6545 2.00000 133 -6.6463 2.00000 134 -6.5860 2.00000 135 -6.5788 2.00000 136 -6.5491 2.00000 137 -6.4153 2.00000 138 -6.3699 2.00000 139 -6.2658 2.00000 140 -6.2505 2.00000 141 -6.2426 2.00000 142 -6.1168 2.00000 143 -6.1089 2.00000 144 -6.0998 2.00000 145 -5.9114 2.00000 146 -5.8674 2.00000 147 -5.6897 2.00000 148 -5.6779 2.00000 149 -5.4485 2.00000 150 -5.3515 2.00000 151 -5.2681 2.00000 152 -5.1840 2.00000 153 -5.0239 2.00000 154 -4.9422 2.00000 155 -4.8693 2.00000 156 -4.7906 2.00000 157 -4.7299 2.00000 158 -4.7237 2.00000 159 -4.7076 2.00000 160 -4.6983 2.00000 161 -4.6493 2.00000 162 -4.5639 2.00000 163 -4.5500 2.00000 164 -4.4263 2.00000 165 -4.3646 2.00000 166 -4.3561 2.00000 167 -4.1604 2.00000 168 -4.1228 2.00000 169 -3.9235 2.00000 170 -3.7956 2.00000 171 -3.7810 2.00000 172 -3.7688 2.00000 173 -3.7056 2.00000 174 -3.6794 2.00000 175 -3.5757 2.00000 176 -3.5623 2.00000 177 -3.4903 2.00000 178 -3.4762 2.00000 179 -3.4305 2.00000 180 -3.4147 2.00000 181 -3.3408 2.00000 182 -3.2930 2.00000 183 -3.2473 2.00000 184 -3.2394 2.00000 185 -3.2127 2.00000 186 -3.1815 2.00000 187 -3.1770 2.00000 188 -3.1544 2.00000 189 -3.1057 2.00000 190 -3.1007 2.00000 191 -3.0598 2.00000 192 -3.0562 2.00000 193 -2.9616 2.00000 194 -2.9268 2.00000 195 -2.8813 2.00000 196 -2.8450 2.00000 197 -2.8171 2.00000 198 -2.7813 2.00000 199 -2.7766 2.00000 200 -2.7674 2.00000 201 -2.7211 2.00000 202 -2.6924 2.00000 203 -2.5528 2.00000 204 -2.5208 2.00000 205 -2.4993 2.00000 206 -2.4839 2.00000 207 -2.4784 2.00000 208 -2.4410 2.00000 209 -2.3933 2.00000 210 -2.3577 2.00000 211 -2.3476 2.00000 212 -2.2903 2.00000 213 -2.2478 2.00000 214 -2.2477 2.00000 215 -2.2465 2.00000 216 -2.2171 2.00000 217 -2.1323 2.00000 218 -2.1306 2.00000 219 -1.9951 2.00000 220 -1.9781 2.00000 221 -1.9391 2.00000 222 -1.8662 2.00000 223 -1.8312 2.00000 224 -1.8273 2.00000 225 -1.8179 2.00000 226 -1.7786 2.00000 227 -1.7201 2.00000 228 -1.6757 2.00000 229 -1.6365 2.00000 230 -1.6191 2.00000 231 -1.5818 2.00000 232 -1.5506 2.00000 233 -1.5473 2.00000 234 -1.4721 2.00000 235 -1.4430 2.00000 236 -1.4346 2.00000 237 -1.3960 2.00000 238 -1.3905 2.00000 239 -1.3675 2.00000 240 -1.3406 2.00000 241 -1.3382 2.00000 242 -1.3223 2.00000 243 -1.3112 2.00000 244 -1.2619 2.00000 245 -1.2437 2.00000 246 -1.2231 2.00000 247 -1.2023 2.00000 248 -1.1928 2.00000 249 -1.1553 2.00000 250 -1.1413 2.00000 251 -1.0973 2.00000 252 -1.0690 2.00000 253 -1.0609 2.00000 254 -1.0398 2.00000 255 -1.0250 2.00000 256 -0.9905 2.00000 257 -0.9652 2.00000 258 -0.9602 2.00000 259 -0.9553 2.00000 260 -0.9207 2.00000 261 -0.9170 2.00000 262 -0.8946 2.00000 263 -0.8701 2.00000 264 -0.8520 2.00000 265 -0.8042 2.00000 266 -0.7891 2.00000 267 -0.7665 2.00000 268 -0.7222 2.00000 269 -0.6782 2.00000 270 -0.6763 2.00000 271 -0.6422 2.00000 272 -0.6318 2.00000 273 -0.6296 2.00000 274 -0.6131 2.00000 275 -0.5647 2.00000 276 -0.5517 2.00000 277 -0.4950 2.00000 278 -0.4339 2.00000 279 -0.3669 2.00000 280 -0.3148 2.00000 281 5.2317 0.00000 282 5.3639 0.00000 283 5.3869 0.00000 284 6.0256 0.00000 285 6.4702 0.00000 286 6.6239 0.00000 287 6.8191 0.00000 288 6.8211 0.00000 289 7.0038 0.00000 290 7.0939 0.00000 291 7.1287 0.00000 292 7.1486 0.00000 293 7.1874 0.00000 294 7.3548 0.00000 295 7.3561 0.00000 296 7.3693 0.00000 297 7.3872 0.00000 298 7.4513 0.00000 299 7.5871 0.00000 300 7.5961 0.00000 301 7.6405 0.00000 302 7.6806 0.00000 303 7.7049 0.00000 304 7.7235 0.00000 305 7.7807 0.00000 306 7.8084 0.00000 307 7.8421 0.00000 308 7.8528 0.00000 309 7.8963 0.00000 310 7.9018 0.00000 311 7.9471 0.00000 312 7.9628 0.00000 313 8.0311 0.00000 314 8.0349 0.00000 315 8.1197 0.00000 316 8.1253 0.00000 317 8.1730 0.00000 318 8.1863 0.00000 319 8.2171 0.00000 320 8.2181 0.00000 321 8.2334 0.00000 322 8.2668 0.00000 323 8.3831 0.00000 324 8.3914 0.00000 325 8.4163 0.00000 326 8.4357 0.00000 327 8.4690 0.00000 328 8.4982 0.00000 329 8.5141 0.00000 330 8.5408 0.00000 331 8.5664 0.00000 332 8.6336 0.00000 333 8.6961 0.00000 334 8.7418 0.00000 335 8.7428 0.00000 336 8.7644 0.00000 337 8.7809 0.00000 338 8.8197 0.00000 339 8.8257 0.00000 340 8.8404 0.00000 341 8.8492 0.00000 342 8.9251 0.00000 343 8.9482 0.00000 344 9.0340 0.00000 345 9.0610 0.00000 346 9.0621 0.00000 347 9.0677 0.00000 348 9.1198 0.00000 349 9.1477 0.00000 350 9.2065 0.00000 351 9.3066 0.00000 352 9.3066 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0883 2.00000 2 -28.0883 2.00000 3 -27.6018 2.00000 4 -27.6016 2.00000 5 -27.5466 2.00000 6 -27.5465 2.00000 7 -27.5398 2.00000 8 -27.5398 2.00000 9 -23.5667 2.00000 10 -23.5567 2.00000 11 -23.4920 2.00000 12 -23.4884 2.00000 13 -23.0417 2.00000 14 -23.0367 2.00000 15 -22.9843 2.00000 16 -22.9797 2.00000 17 -19.9307 2.00000 18 -19.9091 2.00000 19 -19.8345 2.00000 20 -19.8292 2.00000 21 -19.7930 2.00000 22 -19.7893 2.00000 23 -19.7700 2.00000 24 -19.7134 2.00000 25 -19.6847 2.00000 26 -19.6710 2.00000 27 -19.6574 2.00000 28 -19.6419 2.00000 29 -19.6263 2.00000 30 -19.6178 2.00000 31 -19.5812 2.00000 32 -19.5698 2.00000 33 -19.5668 2.00000 34 -19.5497 2.00000 35 -19.5448 2.00000 36 -19.4922 2.00000 37 -19.3641 2.00000 38 -19.3453 2.00000 39 -19.3128 2.00000 40 -19.3089 2.00000 41 -19.2995 2.00000 42 -19.2970 2.00000 43 -19.2528 2.00000 44 -19.2461 2.00000 45 -19.2416 2.00000 46 -19.2226 2.00000 47 -19.1920 2.00000 48 -19.1882 2.00000 49 -19.1660 2.00000 50 -19.1435 2.00000 51 -18.9027 2.00000 52 -18.8597 2.00000 53 -18.8398 2.00000 54 -18.8257 2.00000 55 -18.8168 2.00000 56 -18.7970 2.00000 57 -18.7768 2.00000 58 -18.7757 2.00000 59 -18.7278 2.00000 60 -18.7151 2.00000 61 -18.6745 2.00000 62 -18.6603 2.00000 63 -13.4433 2.00000 64 -13.4433 2.00000 65 -13.1267 2.00000 66 -13.1232 2.00000 67 -12.8903 2.00000 68 -12.8868 2.00000 69 -12.7479 2.00000 70 -12.7436 2.00000 71 -11.6118 2.00000 72 -11.6115 2.00000 73 -11.5884 2.00000 74 -11.5866 2.00000 75 -11.5518 2.00000 76 -11.5511 2.00000 77 -11.1624 2.00000 78 -11.1547 2.00000 79 -11.1410 2.00000 80 -11.1341 2.00000 81 -11.1192 2.00000 82 -11.1160 2.00000 83 -11.1099 2.00000 84 -11.1009 2.00000 85 -11.0900 2.00000 86 -11.0839 2.00000 87 -11.0678 2.00000 88 -11.0651 2.00000 89 -11.0412 2.00000 90 -11.0406 2.00000 91 -11.0392 2.00000 92 -11.0366 2.00000 93 -11.0277 2.00000 94 -11.0261 2.00000 95 -9.5635 2.00000 96 -9.3709 2.00000 97 -9.3271 2.00000 98 -9.1471 2.00000 99 -8.9969 2.00000 100 -8.7961 2.00000 101 -8.7893 2.00000 102 -8.6442 2.00000 103 -8.0354 2.00000 104 -7.9900 2.00000 105 -7.8237 2.00000 106 -7.7489 2.00000 107 -7.7450 2.00000 108 -7.7326 2.00000 109 -7.6916 2.00000 110 -7.6786 2.00000 111 -7.5693 2.00000 112 -7.5461 2.00000 113 -7.5272 2.00000 114 -7.5248 2.00000 115 -7.4651 2.00000 116 -7.4395 2.00000 117 -7.4375 2.00000 118 -7.3874 2.00000 119 -7.3435 2.00000 120 -7.3157 2.00000 121 -7.2938 2.00000 122 -7.2544 2.00000 123 -7.1447 2.00000 124 -7.1293 2.00000 125 -7.0528 2.00000 126 -6.9660 2.00000 127 -6.9612 2.00000 128 -6.9460 2.00000 129 -6.7706 2.00000 130 -6.7558 2.00000 131 -6.6769 2.00000 132 -6.6496 2.00000 133 -6.6415 2.00000 134 -6.6045 2.00000 135 -6.5896 2.00000 136 -6.5072 2.00000 137 -6.4490 2.00000 138 -6.3273 2.00000 139 -6.2716 2.00000 140 -6.2611 2.00000 141 -6.2281 2.00000 142 -6.1626 2.00000 143 -6.1415 2.00000 144 -6.0697 2.00000 145 -5.8985 2.00000 146 -5.8819 2.00000 147 -5.7148 2.00000 148 -5.6571 2.00000 149 -5.4288 2.00000 150 -5.3644 2.00000 151 -5.1863 2.00000 152 -5.1808 2.00000 153 -5.0405 2.00000 154 -4.9561 2.00000 155 -4.9307 2.00000 156 -4.7956 2.00000 157 -4.7826 2.00000 158 -4.7782 2.00000 159 -4.6732 2.00000 160 -4.6621 2.00000 161 -4.6132 2.00000 162 -4.5893 2.00000 163 -4.5186 2.00000 164 -4.4244 2.00000 165 -4.3321 2.00000 166 -4.2924 2.00000 167 -4.2326 2.00000 168 -4.2020 2.00000 169 -3.8772 2.00000 170 -3.8692 2.00000 171 -3.8129 2.00000 172 -3.7616 2.00000 173 -3.6709 2.00000 174 -3.6612 2.00000 175 -3.5928 2.00000 176 -3.5420 2.00000 177 -3.4095 2.00000 178 -3.3702 2.00000 179 -3.3334 2.00000 180 -3.3205 2.00000 181 -3.2820 2.00000 182 -3.2707 2.00000 183 -3.2502 2.00000 184 -3.2324 2.00000 185 -3.2071 2.00000 186 -3.1904 2.00000 187 -3.1751 2.00000 188 -3.1707 2.00000 189 -3.1503 2.00000 190 -3.1349 2.00000 191 -3.0604 2.00000 192 -3.0584 2.00000 193 -3.0188 2.00000 194 -3.0146 2.00000 195 -2.8896 2.00000 196 -2.8545 2.00000 197 -2.8538 2.00000 198 -2.8323 2.00000 199 -2.8175 2.00000 200 -2.7602 2.00000 201 -2.7179 2.00000 202 -2.6824 2.00000 203 -2.5702 2.00000 204 -2.5659 2.00000 205 -2.5650 2.00000 206 -2.5538 2.00000 207 -2.4804 2.00000 208 -2.4800 2.00000 209 -2.3631 2.00000 210 -2.3351 2.00000 211 -2.2805 2.00000 212 -2.2739 2.00000 213 -2.2724 2.00000 214 -2.2461 2.00000 215 -2.2211 2.00000 216 -2.2198 2.00000 217 -2.1755 2.00000 218 -2.0820 2.00000 219 -1.9858 2.00000 220 -1.9581 2.00000 221 -1.8666 2.00000 222 -1.8585 2.00000 223 -1.8074 2.00000 224 -1.7925 2.00000 225 -1.7843 2.00000 226 -1.7532 2.00000 227 -1.7501 2.00000 228 -1.6821 2.00000 229 -1.6233 2.00000 230 -1.6068 2.00000 231 -1.5642 2.00000 232 -1.5472 2.00000 233 -1.5449 2.00000 234 -1.5112 2.00000 235 -1.4634 2.00000 236 -1.4625 2.00000 237 -1.4227 2.00000 238 -1.3677 2.00000 239 -1.3641 2.00000 240 -1.3302 2.00000 241 -1.3161 2.00000 242 -1.3056 2.00000 243 -1.2708 2.00000 244 -1.2664 2.00000 245 -1.2654 2.00000 246 -1.2279 2.00000 247 -1.2241 2.00000 248 -1.1988 2.00000 249 -1.1459 2.00000 250 -1.1231 2.00000 251 -1.0951 2.00000 252 -1.0716 2.00000 253 -1.0585 2.00000 254 -1.0568 2.00000 255 -1.0418 2.00000 256 -1.0054 2.00000 257 -0.9870 2.00000 258 -0.9741 2.00000 259 -0.9729 2.00000 260 -0.9666 2.00000 261 -0.8878 2.00000 262 -0.8862 2.00000 263 -0.8853 2.00000 264 -0.8773 2.00000 265 -0.8231 2.00000 266 -0.8205 2.00000 267 -0.7714 2.00000 268 -0.7292 2.00000 269 -0.7188 2.00000 270 -0.6594 2.00000 271 -0.6544 2.00000 272 -0.6363 2.00000 273 -0.6184 2.00000 274 -0.6021 2.00000 275 -0.5690 2.00000 276 -0.5419 2.00000 277 -0.4630 2.00000 278 -0.4550 2.00000 279 -0.3624 2.00000 280 -0.3177 2.00000 281 5.1915 0.00000 282 5.4508 0.00000 283 6.1948 0.00000 284 6.2204 0.00000 285 6.3132 0.00000 286 6.3397 0.00000 287 6.6826 0.00000 288 6.6988 0.00000 289 6.8138 0.00000 290 6.8235 0.00000 291 7.0331 0.00000 292 7.0890 0.00000 293 7.1686 0.00000 294 7.1928 0.00000 295 7.1935 0.00000 296 7.2855 0.00000 297 7.2921 0.00000 298 7.3834 0.00000 299 7.5294 0.00000 300 7.5970 0.00000 301 7.6348 0.00000 302 7.6529 0.00000 303 7.6843 0.00000 304 7.7399 0.00000 305 7.7837 0.00000 306 7.8731 0.00000 307 7.9013 0.00000 308 7.9266 0.00000 309 7.9416 0.00000 310 7.9803 0.00000 311 8.0020 0.00000 312 8.0689 0.00000 313 8.0718 0.00000 314 8.0926 0.00000 315 8.1095 0.00000 316 8.1155 0.00000 317 8.1905 0.00000 318 8.1927 0.00000 319 8.2437 0.00000 320 8.2590 0.00000 321 8.2750 0.00000 322 8.2947 0.00000 323 8.3219 0.00000 324 8.3675 0.00000 325 8.4661 0.00000 326 8.4757 0.00000 327 8.5409 0.00000 328 8.5539 0.00000 329 8.5837 0.00000 330 8.6099 0.00000 331 8.6308 0.00000 332 8.6896 0.00000 333 8.7051 0.00000 334 8.7437 0.00000 335 8.7521 0.00000 336 8.7541 0.00000 337 8.8436 0.00000 338 8.8934 0.00000 339 8.9203 0.00000 340 8.9524 0.00000 341 8.9832 0.00000 342 8.9932 0.00000 343 9.0170 0.00000 344 9.0263 0.00000 345 9.0384 0.00000 346 9.1198 0.00000 347 9.1410 0.00000 348 9.1697 0.00000 349 9.1744 0.00000 350 9.2118 0.00000 351 9.2217 0.00000 352 9.2673 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0883 2.00000 2 -28.0883 2.00000 3 -27.6017 2.00000 4 -27.6017 2.00000 5 -27.5465 2.00000 6 -27.5465 2.00000 7 -27.5398 2.00000 8 -27.5398 2.00000 9 -23.5660 2.00000 10 -23.5575 2.00000 11 -23.4929 2.00000 12 -23.4876 2.00000 13 -23.0423 2.00000 14 -23.0361 2.00000 15 -22.9837 2.00000 16 -22.9804 2.00000 17 -19.9267 2.00000 18 -19.9139 2.00000 19 -19.8324 2.00000 20 -19.8286 2.00000 21 -19.7943 2.00000 22 -19.7936 2.00000 23 -19.7637 2.00000 24 -19.7236 2.00000 25 -19.6792 2.00000 26 -19.6679 2.00000 27 -19.6547 2.00000 28 -19.6444 2.00000 29 -19.6243 2.00000 30 -19.6222 2.00000 31 -19.5891 2.00000 32 -19.5684 2.00000 33 -19.5596 2.00000 34 -19.5496 2.00000 35 -19.5473 2.00000 36 -19.4922 2.00000 37 -19.3624 2.00000 38 -19.3466 2.00000 39 -19.3153 2.00000 40 -19.3047 2.00000 41 -19.3001 2.00000 42 -19.2982 2.00000 43 -19.2490 2.00000 44 -19.2475 2.00000 45 -19.2444 2.00000 46 -19.2260 2.00000 47 -19.1918 2.00000 48 -19.1854 2.00000 49 -19.1614 2.00000 50 -19.1479 2.00000 51 -18.9033 2.00000 52 -18.8597 2.00000 53 -18.8399 2.00000 54 -18.8262 2.00000 55 -18.8169 2.00000 56 -18.7964 2.00000 57 -18.7765 2.00000 58 -18.7757 2.00000 59 -18.7277 2.00000 60 -18.7155 2.00000 61 -18.6749 2.00000 62 -18.6602 2.00000 63 -13.4440 2.00000 64 -13.4426 2.00000 65 -13.1267 2.00000 66 -13.1230 2.00000 67 -12.8888 2.00000 68 -12.8884 2.00000 69 -12.7458 2.00000 70 -12.7456 2.00000 71 -11.6121 2.00000 72 -11.6116 2.00000 73 -11.5879 2.00000 74 -11.5871 2.00000 75 -11.5515 2.00000 76 -11.5513 2.00000 77 -11.1593 2.00000 78 -11.1592 2.00000 79 -11.1381 2.00000 80 -11.1378 2.00000 81 -11.1134 2.00000 82 -11.1126 2.00000 83 -11.1111 2.00000 84 -11.1100 2.00000 85 -11.0854 2.00000 86 -11.0852 2.00000 87 -11.0669 2.00000 88 -11.0667 2.00000 89 -11.0404 2.00000 90 -11.0402 2.00000 91 -11.0388 2.00000 92 -11.0387 2.00000 93 -11.0268 2.00000 94 -11.0266 2.00000 95 -9.5631 2.00000 96 -9.3711 2.00000 97 -9.3274 2.00000 98 -9.1486 2.00000 99 -8.9873 2.00000 100 -8.8068 2.00000 101 -8.7903 2.00000 102 -8.6407 2.00000 103 -8.0187 2.00000 104 -8.0026 2.00000 105 -7.8198 2.00000 106 -7.7635 2.00000 107 -7.7479 2.00000 108 -7.7128 2.00000 109 -7.6820 2.00000 110 -7.6382 2.00000 111 -7.6290 2.00000 112 -7.5802 2.00000 113 -7.5327 2.00000 114 -7.5161 2.00000 115 -7.4657 2.00000 116 -7.4243 2.00000 117 -7.4232 2.00000 118 -7.3872 2.00000 119 -7.3409 2.00000 120 -7.3279 2.00000 121 -7.2851 2.00000 122 -7.2454 2.00000 123 -7.1498 2.00000 124 -7.1227 2.00000 125 -7.0752 2.00000 126 -6.9533 2.00000 127 -6.9434 2.00000 128 -6.9282 2.00000 129 -6.8166 2.00000 130 -6.7567 2.00000 131 -6.7039 2.00000 132 -6.6611 2.00000 133 -6.6329 2.00000 134 -6.5842 2.00000 135 -6.5758 2.00000 136 -6.5168 2.00000 137 -6.4296 2.00000 138 -6.2990 2.00000 139 -6.2972 2.00000 140 -6.2566 2.00000 141 -6.2337 2.00000 142 -6.1576 2.00000 143 -6.1544 2.00000 144 -6.0693 2.00000 145 -5.8997 2.00000 146 -5.8811 2.00000 147 -5.6953 2.00000 148 -5.6778 2.00000 149 -5.3993 2.00000 150 -5.3739 2.00000 151 -5.2129 2.00000 152 -5.1852 2.00000 153 -5.0153 2.00000 154 -5.0039 2.00000 155 -4.8615 2.00000 156 -4.8228 2.00000 157 -4.7682 2.00000 158 -4.7284 2.00000 159 -4.7280 2.00000 160 -4.6763 2.00000 161 -4.6104 2.00000 162 -4.5853 2.00000 163 -4.4861 2.00000 164 -4.4723 2.00000 165 -4.3313 2.00000 166 -4.2978 2.00000 167 -4.2403 2.00000 168 -4.1960 2.00000 169 -3.8863 2.00000 170 -3.8659 2.00000 171 -3.8163 2.00000 172 -3.7532 2.00000 173 -3.6670 2.00000 174 -3.6622 2.00000 175 -3.5857 2.00000 176 -3.5328 2.00000 177 -3.3980 2.00000 178 -3.3949 2.00000 179 -3.3281 2.00000 180 -3.3254 2.00000 181 -3.3039 2.00000 182 -3.2726 2.00000 183 -3.2553 2.00000 184 -3.2280 2.00000 185 -3.2278 2.00000 186 -3.1796 2.00000 187 -3.1692 2.00000 188 -3.1479 2.00000 189 -3.1229 2.00000 190 -3.1221 2.00000 191 -3.0822 2.00000 192 -3.0370 2.00000 193 -3.0266 2.00000 194 -3.0157 2.00000 195 -2.8909 2.00000 196 -2.8483 2.00000 197 -2.8252 2.00000 198 -2.8252 2.00000 199 -2.7948 2.00000 200 -2.7853 2.00000 201 -2.7262 2.00000 202 -2.7192 2.00000 203 -2.5756 2.00000 204 -2.5728 2.00000 205 -2.5625 2.00000 206 -2.5555 2.00000 207 -2.4799 2.00000 208 -2.4764 2.00000 209 -2.3368 2.00000 210 -2.3084 2.00000 211 -2.2983 2.00000 212 -2.2950 2.00000 213 -2.2618 2.00000 214 -2.2394 2.00000 215 -2.2336 2.00000 216 -2.2297 2.00000 217 -2.1714 2.00000 218 -2.0994 2.00000 219 -1.9938 2.00000 220 -1.9577 2.00000 221 -1.8740 2.00000 222 -1.8386 2.00000 223 -1.8273 2.00000 224 -1.7994 2.00000 225 -1.7795 2.00000 226 -1.7525 2.00000 227 -1.7388 2.00000 228 -1.7020 2.00000 229 -1.6264 2.00000 230 -1.6159 2.00000 231 -1.5618 2.00000 232 -1.5486 2.00000 233 -1.5148 2.00000 234 -1.4991 2.00000 235 -1.4706 2.00000 236 -1.4511 2.00000 237 -1.4234 2.00000 238 -1.3744 2.00000 239 -1.3545 2.00000 240 -1.3420 2.00000 241 -1.3321 2.00000 242 -1.2900 2.00000 243 -1.2698 2.00000 244 -1.2657 2.00000 245 -1.2615 2.00000 246 -1.2387 2.00000 247 -1.2111 2.00000 248 -1.1845 2.00000 249 -1.1842 2.00000 250 -1.1110 2.00000 251 -1.1021 2.00000 252 -1.0943 2.00000 253 -1.0481 2.00000 254 -1.0432 2.00000 255 -1.0390 2.00000 256 -1.0177 2.00000 257 -0.9995 2.00000 258 -0.9611 2.00000 259 -0.9595 2.00000 260 -0.9368 2.00000 261 -0.9102 2.00000 262 -0.8992 2.00000 263 -0.8858 2.00000 264 -0.8848 2.00000 265 -0.8008 2.00000 266 -0.7990 2.00000 267 -0.7734 2.00000 268 -0.7243 2.00000 269 -0.7142 2.00000 270 -0.6574 2.00000 271 -0.6571 2.00000 272 -0.6356 2.00000 273 -0.6278 2.00000 274 -0.6178 2.00000 275 -0.5607 2.00000 276 -0.5555 2.00000 277 -0.5123 2.00000 278 -0.3834 2.00000 279 -0.3674 2.00000 280 -0.3445 2.00000 281 5.3817 0.00000 282 5.6434 0.00000 283 5.7555 0.00000 284 5.8887 0.00000 285 6.4168 0.00000 286 6.4553 0.00000 287 6.5929 0.00000 288 6.6368 0.00000 289 6.8545 0.00000 290 6.9185 0.00000 291 7.0532 0.00000 292 7.1261 0.00000 293 7.1890 0.00000 294 7.2124 0.00000 295 7.2513 0.00000 296 7.3643 0.00000 297 7.4070 0.00000 298 7.4744 0.00000 299 7.4960 0.00000 300 7.5764 0.00000 301 7.6019 0.00000 302 7.6606 0.00000 303 7.7128 0.00000 304 7.7705 0.00000 305 7.8409 0.00000 306 7.8566 0.00000 307 7.8699 0.00000 308 7.8804 0.00000 309 7.9333 0.00000 310 7.9473 0.00000 311 7.9660 0.00000 312 7.9731 0.00000 313 8.0689 0.00000 314 8.0760 0.00000 315 8.1075 0.00000 316 8.1119 0.00000 317 8.1407 0.00000 318 8.1514 0.00000 319 8.2534 0.00000 320 8.2761 0.00000 321 8.3407 0.00000 322 8.3561 0.00000 323 8.3815 0.00000 324 8.3819 0.00000 325 8.4010 0.00000 326 8.4679 0.00000 327 8.5093 0.00000 328 8.5313 0.00000 329 8.5832 0.00000 330 8.5909 0.00000 331 8.6156 0.00000 332 8.6275 0.00000 333 8.6825 0.00000 334 8.7186 0.00000 335 8.7278 0.00000 336 8.7627 0.00000 337 8.8379 0.00000 338 8.8459 0.00000 339 8.9282 0.00000 340 8.9452 0.00000 341 8.9627 0.00000 342 9.0110 0.00000 343 9.0262 0.00000 344 9.0343 0.00000 345 9.0878 0.00000 346 9.1076 0.00000 347 9.1268 0.00000 348 9.1376 0.00000 349 9.2195 0.00000 350 9.2224 0.00000 351 9.2477 0.00000 352 9.2883 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0883 2.00000 2 -28.0883 2.00000 3 -27.6018 2.00000 4 -27.6017 2.00000 5 -27.5466 2.00000 6 -27.5465 2.00000 7 -27.5398 2.00000 8 -27.5398 2.00000 9 -23.5652 2.00000 10 -23.5583 2.00000 11 -23.4938 2.00000 12 -23.4868 2.00000 13 -23.0429 2.00000 14 -23.0354 2.00000 15 -22.9832 2.00000 16 -22.9811 2.00000 17 -19.9324 2.00000 18 -19.9063 2.00000 19 -19.8319 2.00000 20 -19.8286 2.00000 21 -19.8003 2.00000 22 -19.7899 2.00000 23 -19.7581 2.00000 24 -19.7332 2.00000 25 -19.6766 2.00000 26 -19.6583 2.00000 27 -19.6551 2.00000 28 -19.6534 2.00000 29 -19.6246 2.00000 30 -19.6232 2.00000 31 -19.5871 2.00000 32 -19.5671 2.00000 33 -19.5584 2.00000 34 -19.5504 2.00000 35 -19.5494 2.00000 36 -19.4922 2.00000 37 -19.3594 2.00000 38 -19.3478 2.00000 39 -19.3195 2.00000 40 -19.3019 2.00000 41 -19.2991 2.00000 42 -19.2987 2.00000 43 -19.2505 2.00000 44 -19.2467 2.00000 45 -19.2408 2.00000 46 -19.2323 2.00000 47 -19.1940 2.00000 48 -19.1776 2.00000 49 -19.1590 2.00000 50 -19.1529 2.00000 51 -18.9027 2.00000 52 -18.8607 2.00000 53 -18.8399 2.00000 54 -18.8267 2.00000 55 -18.8171 2.00000 56 -18.7958 2.00000 57 -18.7762 2.00000 58 -18.7756 2.00000 59 -18.7274 2.00000 60 -18.7158 2.00000 61 -18.6753 2.00000 62 -18.6600 2.00000 63 -13.4447 2.00000 64 -13.4420 2.00000 65 -13.1268 2.00000 66 -13.1228 2.00000 67 -12.8898 2.00000 68 -12.8872 2.00000 69 -12.7479 2.00000 70 -12.7434 2.00000 71 -11.6124 2.00000 72 -11.6116 2.00000 73 -11.5892 2.00000 74 -11.5857 2.00000 75 -11.5516 2.00000 76 -11.5513 2.00000 77 -11.1622 2.00000 78 -11.1550 2.00000 79 -11.1414 2.00000 80 -11.1336 2.00000 81 -11.1186 2.00000 82 -11.1170 2.00000 83 -11.1093 2.00000 84 -11.1023 2.00000 85 -11.0909 2.00000 86 -11.0835 2.00000 87 -11.0680 2.00000 88 -11.0646 2.00000 89 -11.0416 2.00000 90 -11.0415 2.00000 91 -11.0389 2.00000 92 -11.0362 2.00000 93 -11.0275 2.00000 94 -11.0258 2.00000 95 -9.5594 2.00000 96 -9.3751 2.00000 97 -9.3268 2.00000 98 -9.1503 2.00000 99 -8.9805 2.00000 100 -8.8083 2.00000 101 -8.7995 2.00000 102 -8.6357 2.00000 103 -8.0309 2.00000 104 -7.9706 2.00000 105 -7.8205 2.00000 106 -7.7953 2.00000 107 -7.7467 2.00000 108 -7.7039 2.00000 109 -7.6799 2.00000 110 -7.6681 2.00000 111 -7.5947 2.00000 112 -7.5543 2.00000 113 -7.5479 2.00000 114 -7.5003 2.00000 115 -7.4682 2.00000 116 -7.4388 2.00000 117 -7.4229 2.00000 118 -7.4072 2.00000 119 -7.3495 2.00000 120 -7.3209 2.00000 121 -7.2984 2.00000 122 -7.2124 2.00000 123 -7.1737 2.00000 124 -7.1296 2.00000 125 -7.0477 2.00000 126 -6.9458 2.00000 127 -6.9352 2.00000 128 -6.9333 2.00000 129 -6.8365 2.00000 130 -6.7641 2.00000 131 -6.6937 2.00000 132 -6.6638 2.00000 133 -6.6576 2.00000 134 -6.5950 2.00000 135 -6.5526 2.00000 136 -6.5092 2.00000 137 -6.4200 2.00000 138 -6.3025 2.00000 139 -6.2893 2.00000 140 -6.2590 2.00000 141 -6.2322 2.00000 142 -6.1833 2.00000 143 -6.1346 2.00000 144 -6.0679 2.00000 145 -5.9171 2.00000 146 -5.8578 2.00000 147 -5.7047 2.00000 148 -5.6825 2.00000 149 -5.4127 2.00000 150 -5.3225 2.00000 151 -5.2458 2.00000 152 -5.1809 2.00000 153 -5.0432 2.00000 154 -4.9909 2.00000 155 -4.8933 2.00000 156 -4.7828 2.00000 157 -4.7497 2.00000 158 -4.7285 2.00000 159 -4.7038 2.00000 160 -4.6954 2.00000 161 -4.6150 2.00000 162 -4.5811 2.00000 163 -4.5347 2.00000 164 -4.4536 2.00000 165 -4.3237 2.00000 166 -4.3071 2.00000 167 -4.2393 2.00000 168 -4.1999 2.00000 169 -3.8890 2.00000 170 -3.8610 2.00000 171 -3.8231 2.00000 172 -3.7491 2.00000 173 -3.6754 2.00000 174 -3.6654 2.00000 175 -3.5396 2.00000 176 -3.5273 2.00000 177 -3.4196 2.00000 178 -3.3973 2.00000 179 -3.3325 2.00000 180 -3.3048 2.00000 181 -3.2979 2.00000 182 -3.2856 2.00000 183 -3.2707 2.00000 184 -3.2300 2.00000 185 -3.2183 2.00000 186 -3.1756 2.00000 187 -3.1516 2.00000 188 -3.1368 2.00000 189 -3.1211 2.00000 190 -3.1177 2.00000 191 -3.0804 2.00000 192 -3.0660 2.00000 193 -3.0548 2.00000 194 -3.0110 2.00000 195 -2.8893 2.00000 196 -2.8775 2.00000 197 -2.8349 2.00000 198 -2.7830 2.00000 199 -2.7786 2.00000 200 -2.7681 2.00000 201 -2.7264 2.00000 202 -2.7236 2.00000 203 -2.5880 2.00000 204 -2.5771 2.00000 205 -2.5593 2.00000 206 -2.5511 2.00000 207 -2.4683 2.00000 208 -2.4682 2.00000 209 -2.3811 2.00000 210 -2.3013 2.00000 211 -2.3004 2.00000 212 -2.2701 2.00000 213 -2.2559 2.00000 214 -2.2555 2.00000 215 -2.2484 2.00000 216 -2.2097 2.00000 217 -2.1547 2.00000 218 -2.1155 2.00000 219 -2.0011 2.00000 220 -1.9573 2.00000 221 -1.8780 2.00000 222 -1.8346 2.00000 223 -1.8344 2.00000 224 -1.8208 2.00000 225 -1.7704 2.00000 226 -1.7556 2.00000 227 -1.7319 2.00000 228 -1.7204 2.00000 229 -1.6211 2.00000 230 -1.5929 2.00000 231 -1.5639 2.00000 232 -1.5605 2.00000 233 -1.5201 2.00000 234 -1.4777 2.00000 235 -1.4586 2.00000 236 -1.4299 2.00000 237 -1.4268 2.00000 238 -1.3837 2.00000 239 -1.3824 2.00000 240 -1.3356 2.00000 241 -1.3226 2.00000 242 -1.3225 2.00000 243 -1.3169 2.00000 244 -1.2890 2.00000 245 -1.2420 2.00000 246 -1.2348 2.00000 247 -1.2156 2.00000 248 -1.1656 2.00000 249 -1.1563 2.00000 250 -1.1270 2.00000 251 -1.0840 2.00000 252 -1.0679 2.00000 253 -1.0638 2.00000 254 -1.0492 2.00000 255 -1.0179 2.00000 256 -0.9917 2.00000 257 -0.9808 2.00000 258 -0.9689 2.00000 259 -0.9512 2.00000 260 -0.9421 2.00000 261 -0.9410 2.00000 262 -0.9140 2.00000 263 -0.8996 2.00000 264 -0.8799 2.00000 265 -0.8058 2.00000 266 -0.7846 2.00000 267 -0.7686 2.00000 268 -0.7215 2.00000 269 -0.6981 2.00000 270 -0.6751 2.00000 271 -0.6515 2.00000 272 -0.6408 2.00000 273 -0.6330 2.00000 274 -0.6171 2.00000 275 -0.5697 2.00000 276 -0.5474 2.00000 277 -0.5046 2.00000 278 -0.4337 2.00000 279 -0.3564 2.00000 280 -0.3159 2.00000 281 5.4840 0.00000 282 5.6757 0.00000 283 5.8952 0.00000 284 5.9027 0.00000 285 6.1239 0.00000 286 6.1955 0.00000 287 6.3945 0.00000 288 6.7776 0.00000 289 6.9385 0.00000 290 6.9646 0.00000 291 7.1632 0.00000 292 7.1952 0.00000 293 7.1992 0.00000 294 7.2107 0.00000 295 7.3197 0.00000 296 7.3538 0.00000 297 7.4096 0.00000 298 7.4501 0.00000 299 7.5715 0.00000 300 7.5949 0.00000 301 7.6473 0.00000 302 7.6738 0.00000 303 7.7167 0.00000 304 7.7492 0.00000 305 7.7862 0.00000 306 7.8248 0.00000 307 7.8739 0.00000 308 7.8799 0.00000 309 7.9078 0.00000 310 7.9415 0.00000 311 7.9840 0.00000 312 8.0269 0.00000 313 8.0328 0.00000 314 8.0890 0.00000 315 8.1179 0.00000 316 8.1277 0.00000 317 8.1320 0.00000 318 8.1766 0.00000 319 8.1973 0.00000 320 8.2768 0.00000 321 8.2868 0.00000 322 8.3066 0.00000 323 8.3102 0.00000 324 8.4036 0.00000 325 8.4120 0.00000 326 8.4336 0.00000 327 8.5046 0.00000 328 8.5308 0.00000 329 8.5698 0.00000 330 8.6631 0.00000 331 8.6698 0.00000 332 8.6760 0.00000 333 8.7134 0.00000 334 8.7299 0.00000 335 8.7478 0.00000 336 8.8203 0.00000 337 8.8310 0.00000 338 8.8570 0.00000 339 8.8807 0.00000 340 8.9432 0.00000 341 8.9432 0.00000 342 8.9831 0.00000 343 8.9893 0.00000 344 9.0405 0.00000 345 9.0632 0.00000 346 9.0984 0.00000 347 9.1316 0.00000 348 9.1852 0.00000 349 9.2336 0.00000 350 9.2365 0.00000 351 9.2555 0.00000 352 9.2624 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.129 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.129 -2.146 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.753 0.000 -0.000 -16.506 0.000 -0.000 -0.001 -0.002 0.000 -16.754 0.001 0.000 -16.507 0.001 -0.002 -0.002 -0.000 0.001 -16.755 -0.000 0.001 -16.509 -0.000 -0.000 -16.506 0.000 -0.000 -16.256 0.000 -0.000 -0.001 -0.001 0.000 -16.507 0.001 0.000 -16.257 0.001 -0.001 -0.002 -0.000 0.001 -16.509 -0.000 0.001 -16.258 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.031 0.000 0.020 0.031 0.000 0.000 -0.000 -0.001 0.001 -0.006 0.218 0.000 0.094 0.040 0.000 -0.081 -0.022 0.000 0.000 0.003 0.000 -0.002 0.000 0.000 3.354 0.000 0.000 -1.327 0.000 0.000 0.033 0.015 0.000 0.000 0.000 -0.020 0.094 0.000 3.326 0.031 0.000 -1.316 -0.019 0.000 0.000 0.036 -0.015 -0.010 -0.031 0.040 0.000 0.031 3.175 0.000 -0.019 -1.178 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 -1.327 0.000 0.000 1.311 0.000 0.000 -0.026 -0.013 0.000 0.000 0.000 0.020 -0.081 0.000 -1.316 -0.019 0.000 1.315 0.008 0.000 0.000 -0.029 0.016 0.009 0.031 -0.022 0.000 -0.019 -1.178 0.000 0.008 1.191 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 -0.000 0.003 0.000 0.036 -0.024 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.015 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.010 0.000 0.000 0.009 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2987896 Edisp (eV): -12.59806 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.25100 1157.25100 1157.25100 Ewald -5236.46108 -8181.53600 -7480.93741 0.00000 -0.00000 422.05148 Hartree 5985.64267 3900.10412 4285.19287 -0.00001 0.00000 288.18280 E(xc) -2509.82908 -2513.68215 -2512.01435 0.00013 0.00002 1.20655 Local -9034.68115 -4181.95178 -5129.58241 0.00178 0.00001 -684.37263 n-local -688.37746 -695.87417 -691.17914 -0.01461 0.00053 -1.07314 augment 157.46026 168.53813 158.36049 -0.00223 0.00028 -1.05396 Kinetic 10182.63237 10361.79311 10226.46002 0.06232 -0.00041 -25.30007 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87556 -14.46324 -13.74262 -0.00000 0.00000 0.38808 ------------------------------------------------------------------------------------- Total -0.23802 0.17903 -0.19154 0.00000 0.00000 0.02911 in kB -0.25558 0.19223 -0.20567 0.00000 0.00000 0.03126 external pressure = -0.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.10 direct lattice vectors reciprocal lattice vectors 19.665205682 0.000000000 -0.074022073 0.050868333 -0.062299875 0.004542314 9.832602841 8.025698288 -0.037011037 0.000000000 0.124599750 0.000000000 -0.844484929 0.000000000 9.457193122 0.000398150 0.000000000 0.105775172 length of vectors 19.665344995 12.692252812 9.494822618 0.080557398 0.124599750 0.105775922 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.275E-05 0.542E+02 0.131E+03 -.560E-11 -.548E+02 0.737E+00 0.000E+00 0.552E+00 0.141E-02 -.163E-06 -.618E-03 0.132E+03 -.275E-05 -.542E+02 -.131E+03 0.565E-11 0.548E+02 -.737E+00 0.000E+00 -.552E+00 -.141E-02 0.163E-06 0.618E-03 -.133E+03 0.103E-05 0.516E+02 0.132E+03 0.557E-11 -.521E+02 0.112E+01 0.169E-20 0.461E+00 -.630E-02 0.345E-07 -.179E-02 0.133E+03 -.103E-05 -.516E+02 -.132E+03 -.553E-11 0.521E+02 -.112E+01 -.169E-20 -.461E+00 0.630E-02 -.346E-07 0.179E-02 -.320E+02 -.768E+02 -.637E+02 0.315E+02 0.762E+02 0.644E+02 0.392E+00 0.607E+00 -.587E+00 -.517E-02 -.157E-02 -.622E-03 0.320E+02 -.768E+02 0.637E+02 -.315E+02 0.762E+02 -.644E+02 -.392E+00 0.607E+00 0.587E+00 0.517E-02 -.157E-02 0.622E-03 0.320E+02 0.768E+02 0.637E+02 -.315E+02 -.762E+02 -.644E+02 -.392E+00 -.607E+00 0.587E+00 0.517E-02 0.157E-02 0.622E-03 -.320E+02 0.768E+02 -.637E+02 0.315E+02 -.762E+02 0.644E+02 0.392E+00 -.607E+00 -.587E+00 -.517E-02 0.157E-02 -.622E-03 -.761E-12 0.277E-13 -.200E-11 0.102E-12 -.448E-14 0.245E-12 0.202E-27 0.000E+00 0.000E+00 -.407E-12 -.775E-12 -.703E-12 -.137E-13 0.140E-12 0.496E-13 0.400E-11 0.198E-14 -.444E-11 0.323E-26 0.000E+00 0.000E+00 -.202E-12 -.190E-12 0.125E-11 -.420E-13 -.563E-13 -.101E-13 -.160E-12 -.273E-12 0.576E-12 0.121E-26 0.000E+00 0.323E-26 -.112E-11 -.749E-12 0.236E-12 -.414E-12 -.349E-12 0.188E-11 -.201E-12 0.261E-12 0.568E-12 0.000E+00 0.000E+00 0.000E+00 0.358E-12 0.442E-12 -.125E-11 -.136E+01 0.500E+01 0.757E+01 0.130E+01 -.492E+01 -.832E+01 0.676E-01 -.602E-01 0.727E+00 0.616E-03 -.928E-03 -.919E-04 0.136E+01 0.500E+01 -.757E+01 -.130E+01 -.492E+01 0.832E+01 -.676E-01 -.602E-01 -.727E+00 -.616E-03 -.928E-03 0.920E-04 0.136E+01 -.500E+01 -.757E+01 -.130E+01 0.492E+01 0.832E+01 -.676E-01 0.602E-01 -.727E+00 -.616E-03 0.928E-03 0.919E-04 -.136E+01 -.500E+01 0.757E+01 0.130E+01 0.492E+01 -.832E+01 0.676E-01 0.602E-01 0.727E+00 0.616E-03 0.928E-03 -.920E-04 -.638E+02 -.622E+01 -.136E+01 0.630E+02 0.480E+01 0.268E+01 0.890E+00 0.147E+01 -.133E+01 -.342E-02 -.104E-01 -.141E-02 0.638E+02 -.622E+01 0.136E+01 -.630E+02 0.480E+01 -.268E+01 -.890E+00 0.147E+01 0.133E+01 0.342E-02 -.104E-01 0.141E-02 0.638E+02 0.622E+01 0.136E+01 -.630E+02 -.480E+01 -.268E+01 -.890E+00 -.147E+01 0.133E+01 0.342E-02 0.104E-01 0.141E-02 -.638E+02 0.622E+01 -.136E+01 0.630E+02 -.480E+01 0.268E+01 0.890E+00 -.147E+01 -.133E+01 -.342E-02 0.104E-01 -.141E-02 0.392E+02 0.579E+01 0.739E+01 -.415E+02 -.571E+01 -.671E+01 0.210E+01 -.935E-01 -.689E+00 0.977E-02 0.756E-03 -.669E-03 -.392E+02 0.579E+01 -.739E+01 0.415E+02 -.571E+01 0.671E+01 -.210E+01 -.935E-01 0.689E+00 -.977E-02 0.756E-03 0.669E-03 -.392E+02 -.579E+01 -.739E+01 0.415E+02 0.571E+01 0.671E+01 -.210E+01 0.935E-01 0.689E+00 -.977E-02 -.756E-03 0.669E-03 0.392E+02 -.579E+01 0.739E+01 -.415E+02 0.571E+01 -.671E+01 0.210E+01 0.935E-01 -.689E+00 0.977E-02 -.756E-03 -.669E-03 0.281E+02 -.350E-05 -.574E+02 -.286E+02 0.447E-11 0.576E+02 0.495E+00 0.000E+00 -.236E+00 -.424E-02 -.231E-06 -.787E-03 -.281E+02 0.350E-05 0.574E+02 0.286E+02 -.445E-11 -.576E+02 -.495E+00 0.000E+00 0.236E+00 0.424E-02 0.231E-06 0.787E-03 0.144E+02 -.107E-05 0.826E+02 -.145E+02 0.159E-10 -.831E+02 0.107E+00 0.000E+00 0.633E+00 -.746E-02 0.791E-07 -.198E-02 -.144E+02 0.107E-05 -.826E+02 0.145E+02 -.159E-10 0.831E+02 -.107E+00 0.000E+00 -.633E+00 0.746E-02 -.790E-07 0.198E-02 0.223E+02 -.831E+02 0.316E+02 -.226E+02 0.833E+02 -.321E+02 0.280E+00 -.160E+00 0.382E+00 -.400E-02 -.226E-02 -.428E-03 -.223E+02 -.831E+02 -.316E+02 0.226E+02 0.833E+02 0.321E+02 -.280E+00 -.160E+00 -.382E+00 0.400E-02 -.226E-02 0.428E-03 -.223E+02 0.831E+02 -.316E+02 0.226E+02 -.833E+02 0.321E+02 -.280E+00 0.160E+00 -.382E+00 0.400E-02 0.226E-02 0.428E-03 0.223E+02 0.831E+02 0.316E+02 -.226E+02 -.833E+02 -.321E+02 0.280E+00 0.160E+00 0.382E+00 -.400E-02 0.226E-02 -.428E-03 0.306E+02 -.205E+03 0.102E+03 -.408E+02 0.240E+03 -.121E+03 0.102E+02 -.348E+02 0.197E+02 -.655E-02 0.676E-05 0.226E-03 -.306E+02 -.205E+03 -.102E+03 0.408E+02 0.240E+03 0.121E+03 -.102E+02 -.348E+02 -.197E+02 0.655E-02 0.590E-05 -.227E-03 -.306E+02 0.205E+03 -.102E+03 0.408E+02 -.240E+03 0.121E+03 -.102E+02 0.348E+02 -.197E+02 0.655E-02 -.676E-05 -.226E-03 0.306E+02 0.205E+03 0.102E+03 -.408E+02 -.240E+03 -.121E+03 0.102E+02 0.348E+02 0.197E+02 -.655E-02 -.590E-05 0.227E-03 -.315E+01 0.217E+03 0.126E+03 -.640E+01 -.251E+03 -.148E+03 0.958E+01 0.345E+02 0.225E+02 -.576E-02 -.803E-02 -.228E-02 0.315E+01 0.217E+03 -.126E+03 0.640E+01 -.251E+03 0.148E+03 -.958E+01 0.345E+02 -.225E+02 0.576E-02 -.803E-02 0.228E-02 0.315E+01 -.217E+03 -.126E+03 0.640E+01 0.251E+03 0.148E+03 -.958E+01 -.345E+02 -.225E+02 0.576E-02 0.803E-02 0.228E-02 -.315E+01 -.217E+03 0.126E+03 -.640E+01 0.251E+03 -.148E+03 0.958E+01 -.345E+02 0.225E+02 -.576E-02 0.803E-02 -.228E-02 0.275E+02 -.779E+01 -.250E+03 -.418E+02 0.795E+01 0.292E+03 0.144E+02 -.184E+00 -.421E+02 -.497E-02 -.590E-02 0.121E-02 -.275E+02 -.779E+01 0.250E+03 0.418E+02 0.795E+01 -.292E+03 -.144E+02 -.184E+00 0.421E+02 0.497E-02 -.590E-02 -.121E-02 -.275E+02 0.779E+01 0.250E+03 0.418E+02 -.795E+01 -.292E+03 -.144E+02 0.184E+00 0.421E+02 0.497E-02 0.590E-02 -.121E-02 0.275E+02 0.779E+01 -.250E+03 -.418E+02 -.795E+01 0.292E+03 0.144E+02 0.184E+00 -.421E+02 -.497E-02 0.590E-02 0.121E-02 -.181E+02 -.205E+03 0.112E+03 0.101E+02 0.239E+03 -.131E+03 0.806E+01 -.340E+02 0.182E+02 -.178E-02 -.590E-02 0.139E-02 0.181E+02 -.205E+03 -.112E+03 -.101E+02 0.239E+03 0.131E+03 -.806E+01 -.340E+02 -.182E+02 0.178E-02 -.590E-02 -.139E-02 0.181E+02 0.205E+03 -.112E+03 -.101E+02 -.239E+03 0.131E+03 -.806E+01 0.340E+02 -.182E+02 0.178E-02 0.590E-02 -.139E-02 -.181E+02 0.205E+03 0.112E+03 0.101E+02 -.239E+03 -.131E+03 0.806E+01 0.340E+02 0.182E+02 -.178E-02 0.590E-02 0.139E-02 0.243E+02 0.199E+03 0.107E+03 -.351E+02 -.233E+03 -.126E+03 0.109E+02 0.343E+02 0.183E+02 -.642E-02 0.155E-02 -.885E-03 -.243E+02 0.199E+03 -.107E+03 0.351E+02 -.233E+03 0.126E+03 -.109E+02 0.343E+02 -.183E+02 0.642E-02 0.155E-02 0.885E-03 -.243E+02 -.199E+03 -.107E+03 0.351E+02 0.233E+03 0.126E+03 -.109E+02 -.343E+02 -.183E+02 0.642E-02 -.155E-02 0.885E-03 0.243E+02 -.199E+03 0.107E+03 -.351E+02 0.233E+03 -.126E+03 0.109E+02 -.343E+02 0.183E+02 -.642E-02 -.155E-02 -.885E-03 0.393E+02 0.472E+01 -.212E+03 -.509E+02 -.290E+01 0.250E+03 0.117E+02 -.182E+01 -.379E+02 -.671E-02 0.130E-02 0.648E-03 -.393E+02 0.472E+01 0.212E+03 0.509E+02 -.290E+01 -.250E+03 -.117E+02 -.182E+01 0.379E+02 0.671E-02 0.130E-02 -.648E-03 -.393E+02 -.472E+01 0.212E+03 0.509E+02 0.290E+01 -.250E+03 -.117E+02 0.182E+01 0.379E+02 0.671E-02 -.130E-02 -.648E-03 0.393E+02 -.472E+01 -.212E+03 -.509E+02 0.290E+01 0.250E+03 0.117E+02 0.182E+01 -.379E+02 -.671E-02 -.130E-02 0.648E-03 -.251E+03 -.486E+02 -.886E+01 0.292E+03 0.547E+02 0.120E+02 -.408E+02 -.612E+01 -.310E+01 -.157E-02 -.428E-02 0.411E-03 0.251E+03 -.486E+02 0.886E+01 -.292E+03 0.547E+02 -.120E+02 0.408E+02 -.612E+01 0.310E+01 0.157E-02 -.428E-02 -.411E-03 0.251E+03 0.486E+02 0.886E+01 -.292E+03 -.547E+02 -.120E+02 0.408E+02 0.612E+01 0.310E+01 0.157E-02 0.428E-02 -.411E-03 -.251E+03 0.486E+02 -.886E+01 0.292E+03 -.547E+02 0.120E+02 -.408E+02 0.612E+01 -.310E+01 -.157E-02 0.428E-02 0.411E-03 -.265E+03 0.181E+02 0.196E+01 0.311E+03 -.186E+02 -.122E+01 -.467E+02 0.577E+00 -.764E+00 -.868E-02 0.281E-02 -.137E-02 0.265E+03 0.181E+02 -.196E+01 -.311E+03 -.186E+02 0.122E+01 0.467E+02 0.577E+00 0.764E+00 0.868E-02 0.281E-02 0.137E-02 0.265E+03 -.181E+02 -.196E+01 -.311E+03 0.186E+02 0.122E+01 0.467E+02 -.577E+00 0.764E+00 0.868E-02 -.281E-02 0.137E-02 -.265E+03 -.181E+02 0.196E+01 0.311E+03 0.186E+02 -.122E+01 -.467E+02 -.577E+00 -.764E+00 -.868E-02 -.281E-02 -.137E-02 -.464E+00 0.558E-05 -.114E+03 -.105E+02 0.903E-11 0.789E+02 0.110E+02 0.000E+00 0.347E+02 -.153E-02 -.704E-06 -.143E-04 0.464E+00 -.558E-05 0.114E+03 0.105E+02 -.907E-11 -.789E+02 -.110E+02 0.000E+00 -.347E+02 0.153E-02 0.704E-06 0.143E-04 0.329E+01 0.513E-05 -.117E+03 -.882E+01 0.274E-11 0.841E+02 0.552E+01 0.000E+00 0.328E+02 -.175E-03 -.275E-06 0.442E-02 -.329E+01 -.513E-05 0.117E+03 0.882E+01 -.272E-11 -.841E+02 -.552E+01 0.000E+00 -.328E+02 0.175E-03 0.275E-06 -.442E-02 0.196E+02 0.563E+02 -.136E+00 -.221E+02 -.241E+02 -.107E+02 0.250E+01 -.322E+02 0.109E+02 -.196E-02 -.508E-03 -.126E-02 -.196E+02 0.563E+02 0.136E+00 0.221E+02 -.241E+02 0.107E+02 -.250E+01 -.322E+02 -.109E+02 0.196E-02 -.508E-03 0.126E-02 -.196E+02 -.563E+02 0.136E+00 0.221E+02 0.241E+02 0.107E+02 -.250E+01 0.322E+02 -.109E+02 0.196E-02 0.508E-03 0.126E-02 0.196E+02 -.563E+02 -.136E+00 -.221E+02 0.241E+02 -.107E+02 0.250E+01 0.322E+02 0.109E+02 -.196E-02 0.508E-03 -.126E-02 0.174E+02 -.108E+03 0.155E+03 -.525E+02 0.101E+03 -.173E+03 0.351E+02 0.729E+01 0.183E+02 -.195E-02 -.701E-02 -.160E-02 -.174E+02 -.108E+03 -.155E+03 0.525E+02 0.101E+03 0.173E+03 -.351E+02 0.729E+01 -.183E+02 0.195E-02 -.701E-02 0.160E-02 -.174E+02 0.108E+03 -.155E+03 0.525E+02 -.101E+03 0.173E+03 -.351E+02 -.729E+01 -.183E+02 0.195E-02 0.701E-02 0.160E-02 0.174E+02 0.108E+03 0.155E+03 -.525E+02 -.101E+03 -.173E+03 0.351E+02 -.729E+01 0.183E+02 -.195E-02 0.701E-02 -.160E-02 0.214E+02 0.145E+03 0.213E+02 -.543E+02 -.136E+03 -.738E+01 0.329E+02 -.860E+01 -.140E+02 -.300E-02 0.962E-03 -.159E-04 -.214E+02 0.145E+03 -.213E+02 0.543E+02 -.136E+03 0.738E+01 -.329E+02 -.860E+01 0.140E+02 0.300E-02 0.962E-03 0.159E-04 -.214E+02 -.145E+03 -.213E+02 0.543E+02 0.136E+03 0.738E+01 -.329E+02 0.860E+01 0.140E+02 0.300E-02 -.962E-03 0.159E-04 0.214E+02 -.145E+03 0.213E+02 -.543E+02 0.136E+03 -.738E+01 0.329E+02 0.860E+01 -.140E+02 -.300E-02 -.962E-03 -.159E-04 -.196E+02 0.380E+02 -.277E+02 0.402E+02 -.158E+02 0.400E+02 -.206E+02 -.222E+02 -.123E+02 -.473E-02 0.132E-02 -.137E-03 0.196E+02 0.380E+02 0.277E+02 -.402E+02 -.158E+02 -.400E+02 0.206E+02 -.222E+02 0.123E+02 0.473E-02 0.131E-02 0.137E-03 0.196E+02 -.380E+02 0.277E+02 -.402E+02 0.158E+02 -.400E+02 0.206E+02 0.222E+02 0.123E+02 0.473E-02 -.132E-02 0.137E-03 -.196E+02 -.380E+02 -.277E+02 0.402E+02 0.158E+02 0.400E+02 -.206E+02 0.222E+02 -.123E+02 -.473E-02 -.131E-02 -.137E-03 0.300E+02 0.157E-04 -.506E+02 -.585E+02 -.376E-11 0.279E+02 0.284E+02 0.000E+00 0.228E+02 -.227E-02 -.572E-07 0.492E-03 -.300E+02 -.157E-04 0.506E+02 0.585E+02 0.374E-11 -.279E+02 -.284E+02 0.000E+00 -.228E+02 0.227E-02 0.572E-07 -.492E-03 -.699E+02 0.134E-05 -.434E+02 0.777E+02 0.165E-11 0.456E+02 -.780E+01 0.000E+00 -.218E+01 -.128E-02 -.167E-06 -.293E-03 0.699E+02 -.134E-05 0.434E+02 -.777E+02 -.165E-11 -.456E+02 0.780E+01 0.000E+00 0.218E+01 0.128E-02 0.167E-06 0.293E-03 0.395E+02 -.663E-06 -.852E+02 -.443E+02 0.209E-11 0.921E+02 0.483E+01 0.000E+00 -.694E+01 0.270E-03 -.189E-07 -.241E-03 -.395E+02 0.663E-06 0.852E+02 0.443E+02 -.209E-11 -.921E+02 -.483E+01 0.000E+00 0.694E+01 -.270E-03 0.189E-07 0.241E-03 -.545E+02 0.435E-05 -.385E+02 0.614E+02 -.365E-12 0.411E+02 -.691E+01 -.424E-21 -.258E+01 -.102E-02 -.202E-07 0.150E-03 0.545E+02 -.435E-05 0.385E+02 -.614E+02 0.366E-12 -.411E+02 0.691E+01 0.424E-21 0.258E+01 0.102E-02 0.202E-07 -.150E-03 0.466E+02 0.143E-07 -.917E+02 -.515E+02 0.453E-12 0.986E+02 0.499E+01 -.212E-21 -.678E+01 0.312E-03 0.152E-07 0.375E-03 -.466E+02 -.143E-07 0.917E+02 0.515E+02 -.441E-12 -.986E+02 -.499E+01 0.212E-21 0.678E+01 -.312E-03 -.152E-07 -.375E-03 -.357E+02 0.284E+02 -.481E+02 0.400E+02 -.304E+02 0.532E+02 -.434E+01 0.197E+01 -.506E+01 -.350E-03 0.203E-03 -.419E-03 0.357E+02 0.284E+02 0.481E+02 -.400E+02 -.304E+02 -.532E+02 0.434E+01 0.197E+01 0.506E+01 0.350E-03 0.203E-03 0.419E-03 0.357E+02 -.284E+02 0.481E+02 -.400E+02 0.304E+02 -.532E+02 0.434E+01 -.197E+01 0.506E+01 0.350E-03 -.203E-03 0.419E-03 -.357E+02 -.284E+02 -.481E+02 0.400E+02 0.304E+02 0.532E+02 -.434E+01 -.197E+01 -.506E+01 -.350E-03 -.203E-03 -.419E-03 0.432E+02 0.661E+02 0.175E+02 -.478E+02 -.722E+02 -.191E+02 0.464E+01 0.607E+01 0.161E+01 -.650E-03 0.269E-03 -.119E-03 -.432E+02 0.661E+02 -.175E+02 0.478E+02 -.722E+02 0.191E+02 -.464E+01 0.607E+01 -.161E+01 0.650E-03 0.269E-03 0.119E-03 -.432E+02 -.661E+02 -.175E+02 0.478E+02 0.722E+02 0.191E+02 -.464E+01 -.607E+01 -.161E+01 0.650E-03 -.269E-03 0.119E-03 0.432E+02 -.661E+02 0.175E+02 -.478E+02 0.722E+02 -.191E+02 0.464E+01 -.607E+01 0.161E+01 -.650E-03 -.269E-03 -.119E-03 -.627E+02 -.190E+02 0.463E+02 0.697E+02 0.187E+02 -.498E+02 -.698E+01 0.342E+00 0.357E+01 -.124E-02 -.854E-03 0.277E-04 0.627E+02 -.190E+02 -.463E+02 -.697E+02 0.187E+02 0.498E+02 0.698E+01 0.342E+00 -.357E+01 0.124E-02 -.854E-03 -.277E-04 0.627E+02 0.190E+02 -.463E+02 -.697E+02 -.187E+02 0.498E+02 0.698E+01 -.342E+00 -.357E+01 0.124E-02 0.854E-03 -.277E-04 -.627E+02 0.190E+02 0.463E+02 0.697E+02 -.187E+02 -.498E+02 -.698E+01 -.342E+00 0.357E+01 -.124E-02 0.854E-03 0.277E-04 -.189E+02 -.468E+02 -.233E+02 0.202E+02 0.504E+02 0.301E+02 -.124E+01 -.367E+01 -.687E+01 -.684E-03 -.143E-02 -.132E-02 0.189E+02 -.468E+02 0.233E+02 -.202E+02 0.504E+02 -.301E+02 0.124E+01 -.367E+01 0.687E+01 0.684E-03 -.143E-02 0.132E-02 0.189E+02 0.468E+02 0.233E+02 -.202E+02 -.504E+02 -.301E+02 0.124E+01 0.367E+01 0.687E+01 0.684E-03 0.143E-02 0.132E-02 -.189E+02 0.468E+02 -.233E+02 0.202E+02 -.504E+02 0.301E+02 -.124E+01 0.367E+01 -.687E+01 -.684E-03 0.143E-02 -.132E-02 -.331E+02 0.153E+02 0.585E+02 0.362E+02 -.126E+02 -.655E+02 -.310E+01 -.267E+01 0.696E+01 -.665E-03 0.360E-03 -.342E-03 0.331E+02 0.153E+02 -.585E+02 -.362E+02 -.126E+02 0.655E+02 0.310E+01 -.267E+01 -.696E+01 0.665E-03 0.359E-03 0.342E-03 0.331E+02 -.153E+02 -.585E+02 -.362E+02 0.126E+02 0.655E+02 0.310E+01 0.267E+01 -.696E+01 0.665E-03 -.360E-03 0.342E-03 -.331E+02 -.153E+02 0.585E+02 0.362E+02 0.126E+02 -.655E+02 -.310E+01 0.267E+01 0.696E+01 -.665E-03 -.359E-03 -.342E-03 -.423E+02 0.680E+02 -.121E+02 0.469E+02 -.740E+02 0.149E+02 -.459E+01 0.598E+01 -.280E+01 -.915E-03 0.263E-03 -.821E-04 0.423E+02 0.680E+02 0.121E+02 -.469E+02 -.740E+02 -.149E+02 0.459E+01 0.598E+01 0.280E+01 0.915E-03 0.263E-03 0.821E-04 0.423E+02 -.680E+02 0.121E+02 -.469E+02 0.740E+02 -.149E+02 0.459E+01 -.598E+01 0.280E+01 0.915E-03 -.263E-03 0.821E-04 -.423E+02 -.680E+02 -.121E+02 0.469E+02 0.740E+02 0.149E+02 -.459E+01 -.598E+01 -.280E+01 -.915E-03 -.263E-03 -.821E-04 -.168E+01 0.807E+02 -.487E+01 0.227E+01 -.884E+02 0.452E+01 -.624E+00 0.765E+01 0.330E+00 -.838E-03 0.561E-03 0.639E-04 0.168E+01 0.807E+02 0.487E+01 -.227E+01 -.884E+02 -.452E+01 0.624E+00 0.765E+01 -.330E+00 0.838E-03 0.561E-03 -.639E-04 0.168E+01 -.807E+02 0.487E+01 -.227E+01 0.884E+02 -.452E+01 0.624E+00 -.765E+01 -.330E+00 0.838E-03 -.561E-03 -.639E-04 -.168E+01 -.807E+02 -.487E+01 0.227E+01 0.884E+02 0.452E+01 -.624E+00 -.765E+01 0.330E+00 -.838E-03 -.561E-03 0.639E-04 0.430E+02 -.959E+01 0.219E+02 -.495E+02 0.112E+02 -.259E+02 0.649E+01 -.167E+01 0.395E+01 -.140E-02 0.798E-04 0.365E-04 -.430E+02 -.959E+01 -.219E+02 0.495E+02 0.112E+02 0.259E+02 -.649E+01 -.167E+01 -.395E+01 0.140E-02 0.798E-04 -.365E-04 -.430E+02 0.959E+01 -.219E+02 0.495E+02 -.112E+02 0.259E+02 -.649E+01 0.167E+01 -.395E+01 0.140E-02 -.798E-04 -.365E-04 0.430E+02 0.959E+01 0.219E+02 -.495E+02 -.112E+02 -.259E+02 0.649E+01 0.167E+01 0.395E+01 -.140E-02 -.798E-04 0.365E-04 -.594E+02 0.501E-05 0.176E+02 0.664E+02 -.427E-12 -.202E+02 -.698E+01 0.169E-20 0.260E+01 0.167E-03 0.610E-07 -.974E-04 0.594E+02 -.501E-05 -.176E+02 -.664E+02 0.426E-12 0.202E+02 0.698E+01 -.169E-20 -.260E+01 -.167E-03 -.610E-07 0.974E-04 0.132E+02 0.110E-05 -.797E+02 -.137E+02 -.550E-12 0.879E+02 0.424E+00 0.212E-21 -.810E+01 -.490E-03 -.616E-07 0.405E-03 -.132E+02 -.110E-05 0.797E+02 0.137E+02 0.541E-12 -.879E+02 -.424E+00 -.212E-21 0.810E+01 0.490E-03 0.616E-07 -.405E-03 ----------------------------------------------------------------------------------------------- -.921E-10 -.533E-10 -.119E-09 -.551E-12 -.372E-12 0.469E-12 -.115E-13 0.144E-13 -.533E-14 -.146E-10 -.333E-10 0.343E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34432 0.00000 3.86522 0.005292 -0.000000 0.009749 5.47640 0.00000 5.51795 -0.005292 -0.000000 -0.009749 2.97598 0.00000 8.95339 0.001800 -0.000000 0.000598 15.84474 0.00000 0.42978 -0.001800 -0.000000 -0.000598 22.79387 4.93382 7.87260 -0.000414 0.004467 0.002634 15.69206 4.93382 1.43655 0.000414 0.004467 -0.002634 5.85946 3.09188 1.47356 0.000414 -0.004467 -0.002634 12.96126 3.09188 7.90961 -0.000414 -0.004467 0.002634 9.41036 0.00000 4.69159 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.49406 4.01285 4.71009 0.000000 -0.000000 0.000000 14.32666 4.01285 4.67308 0.000000 -0.000000 0.000000 19.45236 3.99499 2.21699 0.009763 0.001923 -0.001648 19.03357 3.99499 7.09216 -0.009763 0.001923 0.001648 9.20096 4.03071 7.12917 -0.009763 -0.001923 0.001648 9.61976 4.03071 2.25400 0.009763 -0.001923 -0.001648 21.11755 5.31798 4.81425 0.021538 0.026599 -0.000888 17.36838 5.31798 4.49490 -0.021538 0.026599 0.000888 7.53578 2.70771 4.53191 -0.021538 -0.026599 0.000888 11.28494 2.70771 4.85126 0.021538 -0.026599 -0.000888 16.88932 2.73220 9.22973 -0.057700 -0.018274 0.002920 21.59660 2.73220 0.07941 0.057700 -0.018274 -0.002920 11.76400 5.29350 0.11643 0.057700 0.018274 -0.002920 7.05672 5.29350 9.26675 -0.057700 0.018274 0.002920 3.75035 0.00000 2.72414 0.002156 -0.000000 -0.005037 15.07037 0.00000 6.65903 -0.002156 -0.000000 0.005037 2.13957 0.00000 5.96041 -0.000425 -0.000000 -0.005955 16.68115 0.00000 3.42276 0.000425 -0.000000 0.005955 23.15378 6.25284 1.16209 0.000257 -0.002616 0.005324 15.33214 6.25284 8.14706 -0.000257 -0.002616 -0.005324 5.49954 1.77286 8.18407 -0.000257 0.002616 -0.005324 13.32118 1.77286 1.19910 0.000257 0.002616 0.005324 20.27635 3.84285 8.66733 -0.013088 0.014118 -0.010714 18.20957 3.84285 0.64182 0.013088 0.014118 0.010714 8.37697 4.18285 0.67883 0.013088 -0.014118 0.010714 10.44375 4.18285 8.70434 -0.013088 -0.014118 -0.010714 20.67322 4.18273 3.96224 0.004882 0.004230 0.020012 17.81271 4.18273 5.34691 -0.004882 0.004230 -0.020012 7.98011 3.84296 5.38392 -0.004882 -0.004230 -0.020012 10.84061 3.84296 3.99925 0.004882 -0.004230 0.020012 20.55359 5.18243 6.16867 0.001612 -0.010204 -0.007863 17.93233 5.18243 3.14047 -0.001612 -0.010204 0.007863 8.09973 2.84327 3.17749 -0.001612 0.010204 0.007863 10.72099 2.84327 6.20569 0.001612 0.010204 -0.007863 20.68345 6.61070 4.18452 -0.003901 -0.012252 -0.002735 17.80247 6.61070 5.12463 0.003901 -0.012252 0.002735 7.96987 1.41500 5.16164 0.003901 0.012252 0.002735 10.85085 1.41500 4.22153 -0.003901 0.012252 -0.002735 20.25099 1.43279 9.00343 -0.020796 -0.011820 -0.004464 18.23493 1.43279 0.30572 0.020796 -0.011820 0.004464 8.40233 6.59291 0.34273 0.020796 0.011820 0.004464 10.41839 6.59291 9.04044 -0.020796 0.011820 -0.004464 21.07165 2.95966 1.46620 -0.004655 0.004312 0.008584 17.41428 2.95966 7.84295 0.004655 0.004312 -0.008584 7.58167 5.06604 7.87996 0.004655 -0.004312 -0.008584 11.23905 5.06604 1.50321 -0.004655 -0.004312 0.008584 22.60455 5.36969 4.89373 -0.024217 -0.012583 -0.001446 15.88138 5.36969 4.41542 0.024217 -0.012583 0.001446 6.04877 2.65601 4.45243 0.024217 0.012583 0.001446 12.77195 2.65601 4.93074 -0.024217 0.012583 -0.001446 3.40466 2.70819 0.17176 -0.024075 -0.002018 0.001832 15.41606 2.70819 9.21141 0.024075 -0.002018 -0.001832 25.24866 5.31751 9.17440 0.024075 0.002018 -0.001832 13.23726 5.31751 0.13475 -0.024075 0.002018 0.001832 0.55837 0.00000 2.01182 -0.018971 -0.000000 0.010528 18.26235 0.00000 7.37136 0.018971 -0.000000 -0.010528 9.96821 0.00000 6.64791 -0.009703 -0.000000 0.023339 8.85251 0.00000 2.73526 0.009703 -0.000000 -0.023339 3.63038 2.74946 6.11642 0.000905 -0.018301 0.016398 15.19034 2.74946 3.26675 -0.000905 -0.018301 -0.016398 25.02294 5.27624 3.22974 -0.000905 0.018301 -0.016398 13.46298 5.27624 6.07941 0.000905 0.018301 0.016398 20.17309 5.81971 1.56187 -0.015812 0.003206 -0.018390 18.31284 5.81971 7.74727 0.015812 0.003206 0.018390 8.48024 2.20598 7.78429 0.015812 -0.003206 0.018390 10.34048 2.20598 1.59889 -0.015812 -0.003206 -0.018390 19.81649 2.40120 6.02739 0.003304 -0.008106 -0.000784 18.66944 2.40120 3.28176 -0.003304 -0.008106 0.000784 8.83684 5.62450 3.31877 -0.003304 0.008106 0.000784 9.98389 5.62450 6.06440 0.003304 0.008106 -0.000784 3.57322 3.00458 3.20552 0.004829 0.008855 0.006642 15.24750 3.00458 6.17765 -0.004829 0.008855 -0.006642 25.08011 5.02112 6.14064 -0.004829 -0.008855 -0.006642 13.40582 5.02112 3.16851 0.004829 -0.008855 0.006642 12.30239 0.00000 7.83195 -0.010287 -0.000000 0.016953 6.51833 0.00000 1.55122 0.010287 -0.000000 -0.016953 1.49791 0.00000 2.29485 0.014781 -0.000000 0.008044 17.32281 0.00000 7.08832 -0.014781 -0.000000 -0.008044 0.01660 0.00000 2.81767 0.008858 -0.000000 -0.014160 18.80412 0.00000 6.56550 -0.008858 -0.000000 0.014160 10.89838 0.00000 7.01255 -0.008262 -0.000000 -0.008636 7.92234 0.00000 2.37062 0.008262 -0.000000 0.008636 9.39693 0.00000 7.43452 0.005676 -0.000000 -0.014668 9.42379 0.00000 1.94865 -0.005676 -0.000000 0.014668 4.25360 2.44014 6.84694 -0.016604 0.015914 -0.012541 14.56712 2.44014 2.53623 0.016604 0.015914 0.012541 24.39973 5.58556 2.49922 0.016604 -0.015914 0.012541 14.08620 5.58556 6.80993 -0.016604 -0.015914 -0.012541 3.05462 1.97094 5.92155 0.013165 0.014516 -0.000579 15.76610 1.97094 3.46162 -0.013165 0.014516 0.000579 25.59871 6.05476 3.42461 -0.013165 -0.014516 0.000579 12.88722 6.05476 5.88454 0.013165 -0.014516 -0.000579 21.06347 5.78052 1.13434 0.006696 -0.000508 -0.007899 17.42246 5.78052 8.17481 -0.006696 -0.000508 0.007899 7.58985 2.24518 8.21182 -0.006696 0.000508 0.007899 11.23087 2.24518 1.17135 0.006696 0.000508 -0.007899 20.35099 6.27576 2.41924 0.006490 0.001281 0.008983 18.13493 6.27576 6.88991 -0.006490 0.001281 -0.008983 8.30233 1.74994 6.92692 -0.006490 -0.001281 -0.008983 10.51839 1.74994 2.45625 0.006490 -0.001281 0.008983 20.21413 2.71628 5.18396 -0.005837 -0.009289 0.005801 18.27180 2.71628 4.12519 0.005837 -0.009289 -0.005801 8.43920 5.30941 4.16220 0.005837 0.009289 -0.005801 10.38152 5.30941 5.22097 -0.005837 0.009289 0.005801 20.39363 1.67617 6.35445 -0.002293 0.015400 0.005736 18.09230 1.67617 2.95470 0.002293 0.015400 -0.005736 8.25970 6.34953 2.99171 0.002293 -0.015400 -0.005736 10.56102 6.34953 6.39146 -0.002293 -0.015400 0.005736 3.64568 2.01857 3.15732 -0.000953 -0.018246 -0.009791 15.17504 2.01857 6.22585 0.000953 -0.018246 0.009791 25.00764 6.00713 6.18884 0.000953 0.018246 0.009791 13.47829 6.00713 3.12031 -0.000953 0.018246 -0.009791 22.40939 3.20513 2.62578 -0.001099 0.001035 -0.001316 16.07653 3.20513 6.68337 0.001099 0.001035 0.001316 6.24393 4.82057 6.72038 0.001099 -0.001035 0.001316 12.57679 4.82057 2.66279 -0.001099 -0.001035 -0.001316 13.24478 0.00000 7.51613 0.000619 -0.000000 -0.001023 5.57594 0.00000 1.86704 -0.000619 -0.000000 0.001023 12.28212 0.00000 8.81359 0.003622 -0.000000 -0.005206 6.53861 0.00000 0.56958 -0.003622 -0.000000 0.005206 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3156476865 eV energy without entropy= -689.3156476865 energy(sigma->0) = -689.31564769 d Force = 0.2107636E-03[-0.203E-03, 0.624E-03] d Energy = 0.2468872E-03-0.361E-04 d Force = 0.2127731E+01[ 0.213E+01, 0.213E+01] d Ewald = 0.2258537E+01-0.131E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) :-0.1558308E-03 (-0.1078321E-02) number of electron 559.9999999 magnetization augmentation part 35.1300444 magnetization free energy = -0.676717752325E+03 energy without entropy= -0.676717752325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2032153E-04 (-0.2391034E-04) number of electron 559.9999999 magnetization augmentation part 35.1296898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9267 0.9267 free energy = -0.676717772646E+03 energy without entropy= -0.676717772646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.2082881E-05 (-0.4463208E-06) number of electron 559.9999999 magnetization augmentation part 35.1296898 magnetization free energy = -0.676717770563E+03 energy without entropy= -0.676717770563E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3657 2 -35.3657 3 -34.8556 4 -34.8556 5 -34.8073 6 -34.8073 7 -34.8073 8 -34.8073 9 -38.9904 10 -38.7678 11 -38.8898 12 -38.8898 13 -38.8559 14 -38.8559 15 -38.8559 16 -38.8559 17 -95.1132 18 -95.1132 19 -95.1132 20 -95.1132 21 -94.6044 22 -94.6044 23 -94.6044 24 -94.6044 25 -93.7677 26 -93.7677 27 -93.5294 28 -93.5294 29 -93.1136 30 -93.1136 31 -93.1136 32 -93.1136 33 -74.2178 34 -74.2178 35 -74.2178 36 -74.2178 37 -74.6756 38 -74.6756 39 -74.6756 40 -74.6756 41 -74.5605 42 -74.5605 43 -74.5605 44 -74.5605 45 -74.7995 46 -74.7995 47 -74.7995 48 -74.7995 49 -74.2293 50 -74.2293 51 -74.2293 52 -74.2293 53 -74.3050 54 -74.3050 55 -74.3050 56 -74.3050 57 -74.6869 58 -74.6869 59 -74.6869 60 -74.6869 61 -73.9467 62 -73.9467 63 -73.9467 64 -73.9467 65 -75.0078 66 -75.0078 67 -74.7772 68 -74.7772 69 -75.0677 70 -75.0677 71 -75.0677 72 -75.0677 73 -74.6825 74 -74.6825 75 -74.6825 76 -74.6825 77 -75.1074 78 -75.1074 79 -75.1074 80 -75.1074 81 -74.9276 82 -74.9276 83 -74.9276 84 -74.9276 85 -75.0260 86 -75.0260 87 -38.5472 88 -38.5472 89 -38.9690 90 -38.9690 91 -37.9321 92 -37.9321 93 -38.8368 94 -38.8368 95 -38.1278 96 -38.1277 97 -38.1278 98 -38.1277 99 -38.6557 100 -38.6558 101 -38.6557 102 -38.6558 103 -38.0704 104 -38.0704 105 -38.0704 106 -38.0704 107 -38.3289 108 -38.3289 109 -38.3289 110 -38.3289 111 -38.6612 112 -38.6612 113 -38.6612 114 -38.6612 115 -38.6638 116 -38.6637 117 -38.6638 118 -38.6637 119 -38.4281 120 -38.4281 121 -38.4281 122 -38.4281 123 -38.1694 124 -38.1694 125 -38.1694 126 -38.1694 127 -38.4962 128 -38.4962 129 -38.6876 130 -38.6876 E-fermi : -0.0499 XC(G=0): -8.6467 alpha+bet : -7.8957 Fermi energy: -0.0498573879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0879 2.00000 2 -28.0879 2.00000 3 -27.6017 2.00000 4 -27.6015 2.00000 5 -27.5465 2.00000 6 -27.5464 2.00000 7 -27.5397 2.00000 8 -27.5397 2.00000 9 -23.5673 2.00000 10 -23.5573 2.00000 11 -23.4925 2.00000 12 -23.4890 2.00000 13 -23.0419 2.00000 14 -23.0367 2.00000 15 -22.9846 2.00000 16 -22.9800 2.00000 17 -19.9265 2.00000 18 -19.9046 2.00000 19 -19.8384 2.00000 20 -19.8260 2.00000 21 -19.7916 2.00000 22 -19.7910 2.00000 23 -19.7690 2.00000 24 -19.7223 2.00000 25 -19.6801 2.00000 26 -19.6795 2.00000 27 -19.6720 2.00000 28 -19.6299 2.00000 29 -19.6272 2.00000 30 -19.6184 2.00000 31 -19.5753 2.00000 32 -19.5742 2.00000 33 -19.5601 2.00000 34 -19.5514 2.00000 35 -19.5387 2.00000 36 -19.5084 2.00000 37 -19.3667 2.00000 38 -19.3466 2.00000 39 -19.3130 2.00000 40 -19.3101 2.00000 41 -19.3004 2.00000 42 -19.2960 2.00000 43 -19.2517 2.00000 44 -19.2460 2.00000 45 -19.2378 2.00000 46 -19.2367 2.00000 47 -19.1991 2.00000 48 -19.1873 2.00000 49 -19.1567 2.00000 50 -19.1383 2.00000 51 -18.9024 2.00000 52 -18.8586 2.00000 53 -18.8385 2.00000 54 -18.8227 2.00000 55 -18.8150 2.00000 56 -18.7966 2.00000 57 -18.7748 2.00000 58 -18.7740 2.00000 59 -18.7304 2.00000 60 -18.7177 2.00000 61 -18.6768 2.00000 62 -18.6625 2.00000 63 -13.4375 2.00000 64 -13.4364 2.00000 65 -13.1368 2.00000 66 -13.1341 2.00000 67 -12.8885 2.00000 68 -12.8853 2.00000 69 -12.7472 2.00000 70 -12.7447 2.00000 71 -11.6108 2.00000 72 -11.6103 2.00000 73 -11.5881 2.00000 74 -11.5857 2.00000 75 -11.5500 2.00000 76 -11.5499 2.00000 77 -11.1613 2.00000 78 -11.1537 2.00000 79 -11.1403 2.00000 80 -11.1337 2.00000 81 -11.1194 2.00000 82 -11.1163 2.00000 83 -11.1093 2.00000 84 -11.0996 2.00000 85 -11.0897 2.00000 86 -11.0839 2.00000 87 -11.0678 2.00000 88 -11.0646 2.00000 89 -11.0421 2.00000 90 -11.0391 2.00000 91 -11.0388 2.00000 92 -11.0364 2.00000 93 -11.0273 2.00000 94 -11.0256 2.00000 95 -9.5890 2.00000 96 -9.4045 2.00000 97 -9.3525 2.00000 98 -9.1782 2.00000 99 -8.9730 2.00000 100 -8.7380 2.00000 101 -8.7325 2.00000 102 -8.6117 2.00000 103 -8.0743 2.00000 104 -7.9910 2.00000 105 -7.7818 2.00000 106 -7.7529 2.00000 107 -7.7411 2.00000 108 -7.7373 2.00000 109 -7.6807 2.00000 110 -7.6628 2.00000 111 -7.5636 2.00000 112 -7.5532 2.00000 113 -7.5165 2.00000 114 -7.5022 2.00000 115 -7.4781 2.00000 116 -7.4616 2.00000 117 -7.4324 2.00000 118 -7.4217 2.00000 119 -7.3894 2.00000 120 -7.2861 2.00000 121 -7.2732 2.00000 122 -7.2365 2.00000 123 -7.1726 2.00000 124 -7.1300 2.00000 125 -7.0692 2.00000 126 -7.0151 2.00000 127 -6.9916 2.00000 128 -6.8350 2.00000 129 -6.8327 2.00000 130 -6.7373 2.00000 131 -6.6894 2.00000 132 -6.6714 2.00000 133 -6.6640 2.00000 134 -6.6103 2.00000 135 -6.5743 2.00000 136 -6.5605 2.00000 137 -6.4123 2.00000 138 -6.3511 2.00000 139 -6.2634 2.00000 140 -6.2571 2.00000 141 -6.2358 2.00000 142 -6.1124 2.00000 143 -6.1082 2.00000 144 -6.1054 2.00000 145 -5.8927 2.00000 146 -5.8827 2.00000 147 -5.7061 2.00000 148 -5.6689 2.00000 149 -5.4310 2.00000 150 -5.3836 2.00000 151 -5.2213 2.00000 152 -5.1861 2.00000 153 -5.0129 2.00000 154 -4.9417 2.00000 155 -4.9345 2.00000 156 -4.8056 2.00000 157 -4.8050 2.00000 158 -4.7610 2.00000 159 -4.6548 2.00000 160 -4.6440 2.00000 161 -4.6189 2.00000 162 -4.5559 2.00000 163 -4.5071 2.00000 164 -4.4769 2.00000 165 -4.3535 2.00000 166 -4.3395 2.00000 167 -4.1507 2.00000 168 -4.1319 2.00000 169 -3.8931 2.00000 170 -3.8036 2.00000 171 -3.7885 2.00000 172 -3.7824 2.00000 173 -3.6948 2.00000 174 -3.6694 2.00000 175 -3.6021 2.00000 176 -3.5458 2.00000 177 -3.4941 2.00000 178 -3.4573 2.00000 179 -3.4560 2.00000 180 -3.3882 2.00000 181 -3.3313 2.00000 182 -3.2819 2.00000 183 -3.2659 2.00000 184 -3.2400 2.00000 185 -3.2275 2.00000 186 -3.2179 2.00000 187 -3.1804 2.00000 188 -3.1679 2.00000 189 -3.0926 2.00000 190 -3.0907 2.00000 191 -3.0903 2.00000 192 -3.0140 2.00000 193 -2.9503 2.00000 194 -2.9449 2.00000 195 -2.8765 2.00000 196 -2.8500 2.00000 197 -2.8339 2.00000 198 -2.8121 2.00000 199 -2.7747 2.00000 200 -2.7404 2.00000 201 -2.7288 2.00000 202 -2.7091 2.00000 203 -2.5564 2.00000 204 -2.5108 2.00000 205 -2.5100 2.00000 206 -2.4780 2.00000 207 -2.4764 2.00000 208 -2.4623 2.00000 209 -2.3728 2.00000 210 -2.3389 2.00000 211 -2.3327 2.00000 212 -2.3237 2.00000 213 -2.2759 2.00000 214 -2.2485 2.00000 215 -2.2376 2.00000 216 -2.2040 2.00000 217 -2.1487 2.00000 218 -2.1061 2.00000 219 -1.9935 2.00000 220 -1.9672 2.00000 221 -1.9448 2.00000 222 -1.8938 2.00000 223 -1.8133 2.00000 224 -1.8104 2.00000 225 -1.7844 2.00000 226 -1.7802 2.00000 227 -1.7459 2.00000 228 -1.6539 2.00000 229 -1.6384 2.00000 230 -1.6315 2.00000 231 -1.5682 2.00000 232 -1.5654 2.00000 233 -1.5359 2.00000 234 -1.5175 2.00000 235 -1.4293 2.00000 236 -1.4227 2.00000 237 -1.4005 2.00000 238 -1.3850 2.00000 239 -1.3625 2.00000 240 -1.3402 2.00000 241 -1.3257 2.00000 242 -1.3058 2.00000 243 -1.2939 2.00000 244 -1.2863 2.00000 245 -1.2356 2.00000 246 -1.2275 2.00000 247 -1.2144 2.00000 248 -1.1894 2.00000 249 -1.1641 2.00000 250 -1.1427 2.00000 251 -1.0970 2.00000 252 -1.0731 2.00000 253 -1.0688 2.00000 254 -1.0683 2.00000 255 -1.0261 2.00000 256 -0.9869 2.00000 257 -0.9743 2.00000 258 -0.9318 2.00000 259 -0.9272 2.00000 260 -0.9093 2.00000 261 -0.8861 2.00000 262 -0.8850 2.00000 263 -0.8752 2.00000 264 -0.8667 2.00000 265 -0.8379 2.00000 266 -0.8267 2.00000 267 -0.7649 2.00000 268 -0.7268 2.00000 269 -0.7018 2.00000 270 -0.6514 2.00000 271 -0.6401 2.00000 272 -0.6317 2.00000 273 -0.6169 2.00000 274 -0.6046 2.00000 275 -0.5674 2.00000 276 -0.5435 2.00000 277 -0.4616 2.00000 278 -0.4592 2.00000 279 -0.3594 2.00000 280 -0.3227 2.00000 281 4.6506 0.00000 282 5.7688 0.00000 283 5.9368 0.00000 284 6.3772 0.00000 285 6.4026 0.00000 286 6.5407 0.00000 287 6.5434 0.00000 288 6.6711 0.00000 289 6.8407 0.00000 290 6.8849 0.00000 291 7.0850 0.00000 292 7.1369 0.00000 293 7.1819 0.00000 294 7.2445 0.00000 295 7.2797 0.00000 296 7.3231 0.00000 297 7.3679 0.00000 298 7.3934 0.00000 299 7.6427 0.00000 300 7.6981 0.00000 301 7.7284 0.00000 302 7.7368 0.00000 303 7.7382 0.00000 304 7.7672 0.00000 305 7.7934 0.00000 306 7.8554 0.00000 307 7.8848 0.00000 308 7.9137 0.00000 309 7.9172 0.00000 310 7.9492 0.00000 311 7.9700 0.00000 312 7.9810 0.00000 313 8.0071 0.00000 314 8.0542 0.00000 315 8.1070 0.00000 316 8.1113 0.00000 317 8.1258 0.00000 318 8.1701 0.00000 319 8.1917 0.00000 320 8.2037 0.00000 321 8.2524 0.00000 322 8.2903 0.00000 323 8.3127 0.00000 324 8.4275 0.00000 325 8.4298 0.00000 326 8.4407 0.00000 327 8.4429 0.00000 328 8.4498 0.00000 329 8.5344 0.00000 330 8.5548 0.00000 331 8.6326 0.00000 332 8.6346 0.00000 333 8.6439 0.00000 334 8.6996 0.00000 335 8.7118 0.00000 336 8.7838 0.00000 337 8.8217 0.00000 338 8.8399 0.00000 339 8.9121 0.00000 340 8.9271 0.00000 341 8.9392 0.00000 342 8.9716 0.00000 343 9.0179 0.00000 344 9.0344 0.00000 345 9.0438 0.00000 346 9.1300 0.00000 347 9.1353 0.00000 348 9.1446 0.00000 349 9.1718 0.00000 350 9.1782 0.00000 351 9.2183 0.00000 352 9.2384 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0879 2.00000 2 -28.0879 2.00000 3 -27.6016 2.00000 4 -27.6016 2.00000 5 -27.5465 2.00000 6 -27.5465 2.00000 7 -27.5397 2.00000 8 -27.5397 2.00000 9 -23.5665 2.00000 10 -23.5581 2.00000 11 -23.4933 2.00000 12 -23.4881 2.00000 13 -23.0424 2.00000 14 -23.0362 2.00000 15 -22.9839 2.00000 16 -22.9807 2.00000 17 -19.9223 2.00000 18 -19.9098 2.00000 19 -19.8357 2.00000 20 -19.8247 2.00000 21 -19.7932 2.00000 22 -19.7920 2.00000 23 -19.7677 2.00000 24 -19.7291 2.00000 25 -19.6822 2.00000 26 -19.6757 2.00000 27 -19.6650 2.00000 28 -19.6305 2.00000 29 -19.6246 2.00000 30 -19.6236 2.00000 31 -19.5827 2.00000 32 -19.5731 2.00000 33 -19.5548 2.00000 34 -19.5503 2.00000 35 -19.5404 2.00000 36 -19.5077 2.00000 37 -19.3658 2.00000 38 -19.3474 2.00000 39 -19.3156 2.00000 40 -19.3056 2.00000 41 -19.2998 2.00000 42 -19.2987 2.00000 43 -19.2489 2.00000 44 -19.2466 2.00000 45 -19.2434 2.00000 46 -19.2355 2.00000 47 -19.1918 2.00000 48 -19.1916 2.00000 49 -19.1526 2.00000 50 -19.1428 2.00000 51 -18.9023 2.00000 52 -18.8591 2.00000 53 -18.8384 2.00000 54 -18.8234 2.00000 55 -18.8150 2.00000 56 -18.7959 2.00000 57 -18.7745 2.00000 58 -18.7739 2.00000 59 -18.7302 2.00000 60 -18.7180 2.00000 61 -18.6772 2.00000 62 -18.6623 2.00000 63 -13.4373 2.00000 64 -13.4366 2.00000 65 -13.1370 2.00000 66 -13.1338 2.00000 67 -12.8872 2.00000 68 -12.8867 2.00000 69 -12.7461 2.00000 70 -12.7455 2.00000 71 -11.6110 2.00000 72 -11.6105 2.00000 73 -11.5874 2.00000 74 -11.5865 2.00000 75 -11.5500 2.00000 76 -11.5499 2.00000 77 -11.1582 2.00000 78 -11.1580 2.00000 79 -11.1380 2.00000 80 -11.1376 2.00000 81 -11.1130 2.00000 82 -11.1123 2.00000 83 -11.1103 2.00000 84 -11.1093 2.00000 85 -11.0852 2.00000 86 -11.0849 2.00000 87 -11.0665 2.00000 88 -11.0664 2.00000 89 -11.0411 2.00000 90 -11.0409 2.00000 91 -11.0377 2.00000 92 -11.0376 2.00000 93 -11.0263 2.00000 94 -11.0263 2.00000 95 -9.5832 2.00000 96 -9.4136 2.00000 97 -9.3477 2.00000 98 -9.1909 2.00000 99 -8.9351 2.00000 100 -8.7829 2.00000 101 -8.7244 2.00000 102 -8.6037 2.00000 103 -8.0489 2.00000 104 -8.0174 2.00000 105 -7.7912 2.00000 106 -7.7582 2.00000 107 -7.7313 2.00000 108 -7.7060 2.00000 109 -7.6919 2.00000 110 -7.6319 2.00000 111 -7.6069 2.00000 112 -7.5505 2.00000 113 -7.5411 2.00000 114 -7.5208 2.00000 115 -7.4711 2.00000 116 -7.4348 2.00000 117 -7.4192 2.00000 118 -7.4043 2.00000 119 -7.3762 2.00000 120 -7.3213 2.00000 121 -7.2697 2.00000 122 -7.2125 2.00000 123 -7.1817 2.00000 124 -7.1469 2.00000 125 -7.0549 2.00000 126 -7.0161 2.00000 127 -6.9662 2.00000 128 -6.9619 2.00000 129 -6.7859 2.00000 130 -6.7313 2.00000 131 -6.6726 2.00000 132 -6.6689 2.00000 133 -6.6401 2.00000 134 -6.6066 2.00000 135 -6.5722 2.00000 136 -6.5564 2.00000 137 -6.4338 2.00000 138 -6.3426 2.00000 139 -6.2705 2.00000 140 -6.2506 2.00000 141 -6.2465 2.00000 142 -6.1133 2.00000 143 -6.1084 2.00000 144 -6.1037 2.00000 145 -5.9012 2.00000 146 -5.8753 2.00000 147 -5.6983 2.00000 148 -5.6750 2.00000 149 -5.4138 2.00000 150 -5.3946 2.00000 151 -5.2462 2.00000 152 -5.1844 2.00000 153 -4.9944 2.00000 154 -4.9708 2.00000 155 -4.8639 2.00000 156 -4.8223 2.00000 157 -4.7597 2.00000 158 -4.7362 2.00000 159 -4.7204 2.00000 160 -4.6566 2.00000 161 -4.6372 2.00000 162 -4.5536 2.00000 163 -4.4881 2.00000 164 -4.4834 2.00000 165 -4.3590 2.00000 166 -4.3502 2.00000 167 -4.1575 2.00000 168 -4.1280 2.00000 169 -3.9075 2.00000 170 -3.8131 2.00000 171 -3.7783 2.00000 172 -3.7687 2.00000 173 -3.6859 2.00000 174 -3.6767 2.00000 175 -3.6094 2.00000 176 -3.5675 2.00000 177 -3.4764 2.00000 178 -3.4737 2.00000 179 -3.4517 2.00000 180 -3.4050 2.00000 181 -3.3263 2.00000 182 -3.2860 2.00000 183 -3.2595 2.00000 184 -3.2420 2.00000 185 -3.1949 2.00000 186 -3.1916 2.00000 187 -3.1698 2.00000 188 -3.1406 2.00000 189 -3.1403 2.00000 190 -3.0995 2.00000 191 -3.0715 2.00000 192 -3.0096 2.00000 193 -2.9617 2.00000 194 -2.9401 2.00000 195 -2.9224 2.00000 196 -2.8509 2.00000 197 -2.8348 2.00000 198 -2.7860 2.00000 199 -2.7525 2.00000 200 -2.7476 2.00000 201 -2.7398 2.00000 202 -2.6925 2.00000 203 -2.5262 2.00000 204 -2.5146 2.00000 205 -2.5075 2.00000 206 -2.4951 2.00000 207 -2.4737 2.00000 208 -2.4689 2.00000 209 -2.3841 2.00000 210 -2.3476 2.00000 211 -2.3215 2.00000 212 -2.3191 2.00000 213 -2.2711 2.00000 214 -2.2488 2.00000 215 -2.2407 2.00000 216 -2.2075 2.00000 217 -2.1400 2.00000 218 -2.1147 2.00000 219 -1.9804 2.00000 220 -1.9675 2.00000 221 -1.9496 2.00000 222 -1.9493 2.00000 223 -1.8254 2.00000 224 -1.8068 2.00000 225 -1.7728 2.00000 226 -1.7563 2.00000 227 -1.7067 2.00000 228 -1.6820 2.00000 229 -1.6446 2.00000 230 -1.6397 2.00000 231 -1.5590 2.00000 232 -1.5533 2.00000 233 -1.5477 2.00000 234 -1.4896 2.00000 235 -1.4694 2.00000 236 -1.4041 2.00000 237 -1.4024 2.00000 238 -1.3794 2.00000 239 -1.3501 2.00000 240 -1.3432 2.00000 241 -1.3421 2.00000 242 -1.3208 2.00000 243 -1.2801 2.00000 244 -1.2634 2.00000 245 -1.2520 2.00000 246 -1.2445 2.00000 247 -1.1900 2.00000 248 -1.1868 2.00000 249 -1.1737 2.00000 250 -1.1192 2.00000 251 -1.1013 2.00000 252 -1.0987 2.00000 253 -1.0808 2.00000 254 -1.0540 2.00000 255 -1.0419 2.00000 256 -0.9840 2.00000 257 -0.9652 2.00000 258 -0.9328 2.00000 259 -0.9255 2.00000 260 -0.9158 2.00000 261 -0.9038 2.00000 262 -0.8915 2.00000 263 -0.8786 2.00000 264 -0.8767 2.00000 265 -0.8017 2.00000 266 -0.7953 2.00000 267 -0.7752 2.00000 268 -0.7193 2.00000 269 -0.6902 2.00000 270 -0.6510 2.00000 271 -0.6472 2.00000 272 -0.6344 2.00000 273 -0.6260 2.00000 274 -0.6162 2.00000 275 -0.5597 2.00000 276 -0.5567 2.00000 277 -0.5079 2.00000 278 -0.3860 2.00000 279 -0.3713 2.00000 280 -0.3458 2.00000 281 5.0258 0.00000 282 5.1370 0.00000 283 6.0978 0.00000 284 6.1508 0.00000 285 6.5100 0.00000 286 6.5252 0.00000 287 6.5455 0.00000 288 6.7456 0.00000 289 6.9235 0.00000 290 7.0710 0.00000 291 7.0787 0.00000 292 7.1323 0.00000 293 7.2502 0.00000 294 7.2719 0.00000 295 7.3168 0.00000 296 7.3682 0.00000 297 7.3882 0.00000 298 7.5386 0.00000 299 7.5455 0.00000 300 7.6105 0.00000 301 7.6426 0.00000 302 7.6739 0.00000 303 7.7506 0.00000 304 7.7582 0.00000 305 7.7989 0.00000 306 7.8015 0.00000 307 7.8532 0.00000 308 7.8889 0.00000 309 7.9079 0.00000 310 7.9119 0.00000 311 7.9627 0.00000 312 7.9658 0.00000 313 8.0332 0.00000 314 8.0435 0.00000 315 8.0733 0.00000 316 8.0845 0.00000 317 8.1593 0.00000 318 8.1934 0.00000 319 8.2140 0.00000 320 8.2616 0.00000 321 8.2738 0.00000 322 8.3003 0.00000 323 8.3428 0.00000 324 8.3565 0.00000 325 8.3714 0.00000 326 8.4040 0.00000 327 8.4270 0.00000 328 8.4459 0.00000 329 8.5135 0.00000 330 8.5392 0.00000 331 8.5868 0.00000 332 8.5888 0.00000 333 8.6525 0.00000 334 8.7351 0.00000 335 8.7420 0.00000 336 8.8289 0.00000 337 8.8297 0.00000 338 8.8506 0.00000 339 8.8695 0.00000 340 8.9485 0.00000 341 8.9689 0.00000 342 8.9731 0.00000 343 8.9933 0.00000 344 9.0077 0.00000 345 9.0356 0.00000 346 9.0796 0.00000 347 9.1413 0.00000 348 9.1731 0.00000 349 9.2219 0.00000 350 9.2331 0.00000 351 9.2356 0.00000 352 9.2590 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0879 2.00000 2 -28.0879 2.00000 3 -27.6017 2.00000 4 -27.6015 2.00000 5 -27.5465 2.00000 6 -27.5464 2.00000 7 -27.5397 2.00000 8 -27.5397 2.00000 9 -23.5658 2.00000 10 -23.5589 2.00000 11 -23.4942 2.00000 12 -23.4873 2.00000 13 -23.0430 2.00000 14 -23.0356 2.00000 15 -22.9834 2.00000 16 -22.9813 2.00000 17 -19.9283 2.00000 18 -19.9019 2.00000 19 -19.8353 2.00000 20 -19.8249 2.00000 21 -19.7955 2.00000 22 -19.7918 2.00000 23 -19.7634 2.00000 24 -19.7355 2.00000 25 -19.6859 2.00000 26 -19.6696 2.00000 27 -19.6616 2.00000 28 -19.6366 2.00000 29 -19.6255 2.00000 30 -19.6236 2.00000 31 -19.5830 2.00000 32 -19.5730 2.00000 33 -19.5510 2.00000 34 -19.5495 2.00000 35 -19.5438 2.00000 36 -19.5069 2.00000 37 -19.3625 2.00000 38 -19.3488 2.00000 39 -19.3204 2.00000 40 -19.3019 2.00000 41 -19.3006 2.00000 42 -19.2986 2.00000 43 -19.2484 2.00000 44 -19.2480 2.00000 45 -19.2422 2.00000 46 -19.2374 2.00000 47 -19.1955 2.00000 48 -19.1842 2.00000 49 -19.1496 2.00000 50 -19.1482 2.00000 51 -18.9020 2.00000 52 -18.8598 2.00000 53 -18.8382 2.00000 54 -18.8244 2.00000 55 -18.8147 2.00000 56 -18.7952 2.00000 57 -18.7752 2.00000 58 -18.7730 2.00000 59 -18.7300 2.00000 60 -18.7183 2.00000 61 -18.6777 2.00000 62 -18.6621 2.00000 63 -13.4382 2.00000 64 -13.4358 2.00000 65 -13.1372 2.00000 66 -13.1335 2.00000 67 -12.8880 2.00000 68 -12.8858 2.00000 69 -12.7475 2.00000 70 -12.7440 2.00000 71 -11.6117 2.00000 72 -11.6102 2.00000 73 -11.5872 2.00000 74 -11.5866 2.00000 75 -11.5501 2.00000 76 -11.5498 2.00000 77 -11.1610 2.00000 78 -11.1539 2.00000 79 -11.1406 2.00000 80 -11.1330 2.00000 81 -11.1187 2.00000 82 -11.1174 2.00000 83 -11.1088 2.00000 84 -11.1009 2.00000 85 -11.0906 2.00000 86 -11.0835 2.00000 87 -11.0679 2.00000 88 -11.0643 2.00000 89 -11.0427 2.00000 90 -11.0401 2.00000 91 -11.0382 2.00000 92 -11.0359 2.00000 93 -11.0272 2.00000 94 -11.0258 2.00000 95 -9.5834 2.00000 96 -9.4064 2.00000 97 -9.3498 2.00000 98 -9.1865 2.00000 99 -8.9413 2.00000 100 -8.7766 2.00000 101 -8.7759 2.00000 102 -8.5560 2.00000 103 -8.0631 2.00000 104 -7.9826 2.00000 105 -7.8011 2.00000 106 -7.7893 2.00000 107 -7.7213 2.00000 108 -7.7020 2.00000 109 -7.6932 2.00000 110 -7.6605 2.00000 111 -7.6073 2.00000 112 -7.5441 2.00000 113 -7.4977 2.00000 114 -7.4941 2.00000 115 -7.4715 2.00000 116 -7.4706 2.00000 117 -7.4236 2.00000 118 -7.3924 2.00000 119 -7.3542 2.00000 120 -7.3426 2.00000 121 -7.2719 2.00000 122 -7.2316 2.00000 123 -7.2069 2.00000 124 -7.1338 2.00000 125 -7.0696 2.00000 126 -7.0092 2.00000 127 -6.9490 2.00000 128 -6.9074 2.00000 129 -6.8628 2.00000 130 -6.7405 2.00000 131 -6.6600 2.00000 132 -6.6548 2.00000 133 -6.6464 2.00000 134 -6.5863 2.00000 135 -6.5789 2.00000 136 -6.5493 2.00000 137 -6.4154 2.00000 138 -6.3702 2.00000 139 -6.2663 2.00000 140 -6.2508 2.00000 141 -6.2430 2.00000 142 -6.1172 2.00000 143 -6.1093 2.00000 144 -6.1002 2.00000 145 -5.9113 2.00000 146 -5.8672 2.00000 147 -5.6898 2.00000 148 -5.6780 2.00000 149 -5.4480 2.00000 150 -5.3509 2.00000 151 -5.2673 2.00000 152 -5.1831 2.00000 153 -5.0236 2.00000 154 -4.9418 2.00000 155 -4.8688 2.00000 156 -4.7904 2.00000 157 -4.7301 2.00000 158 -4.7241 2.00000 159 -4.7080 2.00000 160 -4.6980 2.00000 161 -4.6492 2.00000 162 -4.5638 2.00000 163 -4.5503 2.00000 164 -4.4258 2.00000 165 -4.3655 2.00000 166 -4.3568 2.00000 167 -4.1613 2.00000 168 -4.1238 2.00000 169 -3.9235 2.00000 170 -3.7958 2.00000 171 -3.7813 2.00000 172 -3.7690 2.00000 173 -3.7059 2.00000 174 -3.6796 2.00000 175 -3.5752 2.00000 176 -3.5622 2.00000 177 -3.4903 2.00000 178 -3.4765 2.00000 179 -3.4307 2.00000 180 -3.4149 2.00000 181 -3.3411 2.00000 182 -3.2933 2.00000 183 -3.2473 2.00000 184 -3.2395 2.00000 185 -3.2129 2.00000 186 -3.1814 2.00000 187 -3.1774 2.00000 188 -3.1544 2.00000 189 -3.1062 2.00000 190 -3.1010 2.00000 191 -3.0601 2.00000 192 -3.0562 2.00000 193 -2.9617 2.00000 194 -2.9268 2.00000 195 -2.8816 2.00000 196 -2.8451 2.00000 197 -2.8172 2.00000 198 -2.7813 2.00000 199 -2.7767 2.00000 200 -2.7676 2.00000 201 -2.7214 2.00000 202 -2.6925 2.00000 203 -2.5531 2.00000 204 -2.5211 2.00000 205 -2.4995 2.00000 206 -2.4841 2.00000 207 -2.4787 2.00000 208 -2.4415 2.00000 209 -2.3936 2.00000 210 -2.3576 2.00000 211 -2.3476 2.00000 212 -2.2903 2.00000 213 -2.2480 2.00000 214 -2.2480 2.00000 215 -2.2467 2.00000 216 -2.2174 2.00000 217 -2.1322 2.00000 218 -2.1306 2.00000 219 -1.9952 2.00000 220 -1.9782 2.00000 221 -1.9394 2.00000 222 -1.8665 2.00000 223 -1.8311 2.00000 224 -1.8275 2.00000 225 -1.8180 2.00000 226 -1.7786 2.00000 227 -1.7203 2.00000 228 -1.6759 2.00000 229 -1.6365 2.00000 230 -1.6192 2.00000 231 -1.5820 2.00000 232 -1.5504 2.00000 233 -1.5473 2.00000 234 -1.4720 2.00000 235 -1.4433 2.00000 236 -1.4347 2.00000 237 -1.3963 2.00000 238 -1.3906 2.00000 239 -1.3678 2.00000 240 -1.3406 2.00000 241 -1.3383 2.00000 242 -1.3224 2.00000 243 -1.3113 2.00000 244 -1.2620 2.00000 245 -1.2437 2.00000 246 -1.2233 2.00000 247 -1.2023 2.00000 248 -1.1929 2.00000 249 -1.1553 2.00000 250 -1.1413 2.00000 251 -1.0973 2.00000 252 -1.0689 2.00000 253 -1.0608 2.00000 254 -1.0397 2.00000 255 -1.0251 2.00000 256 -0.9904 2.00000 257 -0.9654 2.00000 258 -0.9602 2.00000 259 -0.9551 2.00000 260 -0.9205 2.00000 261 -0.9171 2.00000 262 -0.8946 2.00000 263 -0.8701 2.00000 264 -0.8520 2.00000 265 -0.8043 2.00000 266 -0.7893 2.00000 267 -0.7666 2.00000 268 -0.7225 2.00000 269 -0.6786 2.00000 270 -0.6767 2.00000 271 -0.6425 2.00000 272 -0.6320 2.00000 273 -0.6296 2.00000 274 -0.6131 2.00000 275 -0.5651 2.00000 276 -0.5521 2.00000 277 -0.4956 2.00000 278 -0.4340 2.00000 279 -0.3667 2.00000 280 -0.3150 2.00000 281 5.2317 0.00000 282 5.3639 0.00000 283 5.3869 0.00000 284 6.0257 0.00000 285 6.4703 0.00000 286 6.6238 0.00000 287 6.8189 0.00000 288 6.8213 0.00000 289 7.0040 0.00000 290 7.0941 0.00000 291 7.1286 0.00000 292 7.1486 0.00000 293 7.1874 0.00000 294 7.3550 0.00000 295 7.3563 0.00000 296 7.3692 0.00000 297 7.3875 0.00000 298 7.4517 0.00000 299 7.5867 0.00000 300 7.5961 0.00000 301 7.6407 0.00000 302 7.6810 0.00000 303 7.7053 0.00000 304 7.7234 0.00000 305 7.7804 0.00000 306 7.8089 0.00000 307 7.8426 0.00000 308 7.8530 0.00000 309 7.8965 0.00000 310 7.9018 0.00000 311 7.9476 0.00000 312 7.9628 0.00000 313 8.0309 0.00000 314 8.0349 0.00000 315 8.1199 0.00000 316 8.1242 0.00000 317 8.1732 0.00000 318 8.1864 0.00000 319 8.2170 0.00000 320 8.2181 0.00000 321 8.2338 0.00000 322 8.2669 0.00000 323 8.3836 0.00000 324 8.3916 0.00000 325 8.4167 0.00000 326 8.4358 0.00000 327 8.4690 0.00000 328 8.4973 0.00000 329 8.5136 0.00000 330 8.5409 0.00000 331 8.5666 0.00000 332 8.6340 0.00000 333 8.6965 0.00000 334 8.7423 0.00000 335 8.7428 0.00000 336 8.7647 0.00000 337 8.7811 0.00000 338 8.8193 0.00000 339 8.8261 0.00000 340 8.8403 0.00000 341 8.8491 0.00000 342 8.9253 0.00000 343 8.9485 0.00000 344 9.0336 0.00000 345 9.0604 0.00000 346 9.0621 0.00000 347 9.0677 0.00000 348 9.1197 0.00000 349 9.1481 0.00000 350 9.2065 0.00000 351 9.3061 0.00000 352 9.3065 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0879 2.00000 2 -28.0879 2.00000 3 -27.6017 2.00000 4 -27.6015 2.00000 5 -27.5465 2.00000 6 -27.5464 2.00000 7 -27.5397 2.00000 8 -27.5397 2.00000 9 -23.5671 2.00000 10 -23.5571 2.00000 11 -23.4924 2.00000 12 -23.4889 2.00000 13 -23.0420 2.00000 14 -23.0369 2.00000 15 -22.9846 2.00000 16 -22.9801 2.00000 17 -19.9311 2.00000 18 -19.9094 2.00000 19 -19.8347 2.00000 20 -19.8292 2.00000 21 -19.7932 2.00000 22 -19.7895 2.00000 23 -19.7706 2.00000 24 -19.7139 2.00000 25 -19.6853 2.00000 26 -19.6716 2.00000 27 -19.6583 2.00000 28 -19.6425 2.00000 29 -19.6258 2.00000 30 -19.6173 2.00000 31 -19.5816 2.00000 32 -19.5702 2.00000 33 -19.5672 2.00000 34 -19.5496 2.00000 35 -19.5448 2.00000 36 -19.4929 2.00000 37 -19.3646 2.00000 38 -19.3458 2.00000 39 -19.3130 2.00000 40 -19.3091 2.00000 41 -19.2993 2.00000 42 -19.2971 2.00000 43 -19.2529 2.00000 44 -19.2456 2.00000 45 -19.2415 2.00000 46 -19.2233 2.00000 47 -19.1928 2.00000 48 -19.1883 2.00000 49 -19.1666 2.00000 50 -19.1444 2.00000 51 -18.9024 2.00000 52 -18.8593 2.00000 53 -18.8397 2.00000 54 -18.8253 2.00000 55 -18.8158 2.00000 56 -18.7965 2.00000 57 -18.7761 2.00000 58 -18.7751 2.00000 59 -18.7299 2.00000 60 -18.7171 2.00000 61 -18.6765 2.00000 62 -18.6622 2.00000 63 -13.4432 2.00000 64 -13.4432 2.00000 65 -13.1270 2.00000 66 -13.1235 2.00000 67 -12.8901 2.00000 68 -12.8867 2.00000 69 -12.7477 2.00000 70 -12.7434 2.00000 71 -11.6114 2.00000 72 -11.6111 2.00000 73 -11.5881 2.00000 74 -11.5863 2.00000 75 -11.5514 2.00000 76 -11.5507 2.00000 77 -11.1622 2.00000 78 -11.1545 2.00000 79 -11.1409 2.00000 80 -11.1340 2.00000 81 -11.1191 2.00000 82 -11.1158 2.00000 83 -11.1098 2.00000 84 -11.1008 2.00000 85 -11.0899 2.00000 86 -11.0839 2.00000 87 -11.0677 2.00000 88 -11.0650 2.00000 89 -11.0410 2.00000 90 -11.0405 2.00000 91 -11.0391 2.00000 92 -11.0365 2.00000 93 -11.0275 2.00000 94 -11.0260 2.00000 95 -9.5636 2.00000 96 -9.3709 2.00000 97 -9.3272 2.00000 98 -9.1471 2.00000 99 -8.9972 2.00000 100 -8.7963 2.00000 101 -8.7896 2.00000 102 -8.6445 2.00000 103 -8.0359 2.00000 104 -7.9903 2.00000 105 -7.8247 2.00000 106 -7.7500 2.00000 107 -7.7461 2.00000 108 -7.7330 2.00000 109 -7.6919 2.00000 110 -7.6795 2.00000 111 -7.5702 2.00000 112 -7.5472 2.00000 113 -7.5275 2.00000 114 -7.5261 2.00000 115 -7.4662 2.00000 116 -7.4400 2.00000 117 -7.4379 2.00000 118 -7.3878 2.00000 119 -7.3442 2.00000 120 -7.3158 2.00000 121 -7.2944 2.00000 122 -7.2547 2.00000 123 -7.1448 2.00000 124 -7.1298 2.00000 125 -7.0532 2.00000 126 -6.9661 2.00000 127 -6.9617 2.00000 128 -6.9462 2.00000 129 -6.7709 2.00000 130 -6.7560 2.00000 131 -6.6772 2.00000 132 -6.6498 2.00000 133 -6.6418 2.00000 134 -6.6048 2.00000 135 -6.5899 2.00000 136 -6.5074 2.00000 137 -6.4492 2.00000 138 -6.3277 2.00000 139 -6.2719 2.00000 140 -6.2614 2.00000 141 -6.2285 2.00000 142 -6.1629 2.00000 143 -6.1418 2.00000 144 -6.0701 2.00000 145 -5.8983 2.00000 146 -5.8818 2.00000 147 -5.7148 2.00000 148 -5.6572 2.00000 149 -5.4282 2.00000 150 -5.3639 2.00000 151 -5.1854 2.00000 152 -5.1800 2.00000 153 -5.0401 2.00000 154 -4.9557 2.00000 155 -4.9304 2.00000 156 -4.7955 2.00000 157 -4.7827 2.00000 158 -4.7786 2.00000 159 -4.6729 2.00000 160 -4.6625 2.00000 161 -4.6133 2.00000 162 -4.5895 2.00000 163 -4.5184 2.00000 164 -4.4239 2.00000 165 -4.3330 2.00000 166 -4.2933 2.00000 167 -4.2337 2.00000 168 -4.2030 2.00000 169 -3.8771 2.00000 170 -3.8692 2.00000 171 -3.8130 2.00000 172 -3.7618 2.00000 173 -3.6711 2.00000 174 -3.6616 2.00000 175 -3.5929 2.00000 176 -3.5415 2.00000 177 -3.4097 2.00000 178 -3.3705 2.00000 179 -3.3337 2.00000 180 -3.3205 2.00000 181 -3.2820 2.00000 182 -3.2708 2.00000 183 -3.2501 2.00000 184 -3.2326 2.00000 185 -3.2075 2.00000 186 -3.1904 2.00000 187 -3.1755 2.00000 188 -3.1708 2.00000 189 -3.1506 2.00000 190 -3.1354 2.00000 191 -3.0603 2.00000 192 -3.0584 2.00000 193 -3.0192 2.00000 194 -3.0149 2.00000 195 -2.8897 2.00000 196 -2.8546 2.00000 197 -2.8539 2.00000 198 -2.8324 2.00000 199 -2.8177 2.00000 200 -2.7601 2.00000 201 -2.7184 2.00000 202 -2.6825 2.00000 203 -2.5703 2.00000 204 -2.5662 2.00000 205 -2.5652 2.00000 206 -2.5539 2.00000 207 -2.4808 2.00000 208 -2.4802 2.00000 209 -2.3634 2.00000 210 -2.3355 2.00000 211 -2.2807 2.00000 212 -2.2739 2.00000 213 -2.2726 2.00000 214 -2.2462 2.00000 215 -2.2212 2.00000 216 -2.2200 2.00000 217 -2.1755 2.00000 218 -2.0819 2.00000 219 -1.9859 2.00000 220 -1.9584 2.00000 221 -1.8668 2.00000 222 -1.8586 2.00000 223 -1.8074 2.00000 224 -1.7927 2.00000 225 -1.7845 2.00000 226 -1.7535 2.00000 227 -1.7502 2.00000 228 -1.6824 2.00000 229 -1.6233 2.00000 230 -1.6067 2.00000 231 -1.5641 2.00000 232 -1.5471 2.00000 233 -1.5449 2.00000 234 -1.5113 2.00000 235 -1.4638 2.00000 236 -1.4628 2.00000 237 -1.4229 2.00000 238 -1.3679 2.00000 239 -1.3641 2.00000 240 -1.3303 2.00000 241 -1.3162 2.00000 242 -1.3056 2.00000 243 -1.2709 2.00000 244 -1.2664 2.00000 245 -1.2655 2.00000 246 -1.2281 2.00000 247 -1.2242 2.00000 248 -1.1989 2.00000 249 -1.1461 2.00000 250 -1.1230 2.00000 251 -1.0949 2.00000 252 -1.0715 2.00000 253 -1.0585 2.00000 254 -1.0568 2.00000 255 -1.0417 2.00000 256 -1.0054 2.00000 257 -0.9870 2.00000 258 -0.9740 2.00000 259 -0.9729 2.00000 260 -0.9666 2.00000 261 -0.8878 2.00000 262 -0.8861 2.00000 263 -0.8854 2.00000 264 -0.8774 2.00000 265 -0.8237 2.00000 266 -0.8205 2.00000 267 -0.7713 2.00000 268 -0.7294 2.00000 269 -0.7190 2.00000 270 -0.6594 2.00000 271 -0.6548 2.00000 272 -0.6365 2.00000 273 -0.6184 2.00000 274 -0.6025 2.00000 275 -0.5693 2.00000 276 -0.5423 2.00000 277 -0.4635 2.00000 278 -0.4552 2.00000 279 -0.3622 2.00000 280 -0.3179 2.00000 281 5.1916 0.00000 282 5.4509 0.00000 283 6.1948 0.00000 284 6.2204 0.00000 285 6.3132 0.00000 286 6.3399 0.00000 287 6.6827 0.00000 288 6.6988 0.00000 289 6.8138 0.00000 290 6.8233 0.00000 291 7.0332 0.00000 292 7.0891 0.00000 293 7.1686 0.00000 294 7.1931 0.00000 295 7.1935 0.00000 296 7.2856 0.00000 297 7.2924 0.00000 298 7.3839 0.00000 299 7.5293 0.00000 300 7.5971 0.00000 301 7.6351 0.00000 302 7.6529 0.00000 303 7.6844 0.00000 304 7.7402 0.00000 305 7.7838 0.00000 306 7.8740 0.00000 307 7.9016 0.00000 308 7.9263 0.00000 309 7.9417 0.00000 310 7.9803 0.00000 311 8.0021 0.00000 312 8.0690 0.00000 313 8.0717 0.00000 314 8.0919 0.00000 315 8.1095 0.00000 316 8.1158 0.00000 317 8.1905 0.00000 318 8.1926 0.00000 319 8.2436 0.00000 320 8.2590 0.00000 321 8.2750 0.00000 322 8.2947 0.00000 323 8.3221 0.00000 324 8.3680 0.00000 325 8.4660 0.00000 326 8.4761 0.00000 327 8.5409 0.00000 328 8.5550 0.00000 329 8.5836 0.00000 330 8.6097 0.00000 331 8.6308 0.00000 332 8.6898 0.00000 333 8.7055 0.00000 334 8.7434 0.00000 335 8.7522 0.00000 336 8.7538 0.00000 337 8.8433 0.00000 338 8.8933 0.00000 339 8.9204 0.00000 340 8.9526 0.00000 341 8.9833 0.00000 342 8.9933 0.00000 343 9.0169 0.00000 344 9.0261 0.00000 345 9.0383 0.00000 346 9.1201 0.00000 347 9.1412 0.00000 348 9.1694 0.00000 349 9.1748 0.00000 350 9.2115 0.00000 351 9.2216 0.00000 352 9.2673 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0879 2.00000 2 -28.0879 2.00000 3 -27.6016 2.00000 4 -27.6016 2.00000 5 -27.5464 2.00000 6 -27.5464 2.00000 7 -27.5397 2.00000 8 -27.5397 2.00000 9 -23.5664 2.00000 10 -23.5580 2.00000 11 -23.4933 2.00000 12 -23.4880 2.00000 13 -23.0426 2.00000 14 -23.0364 2.00000 15 -22.9841 2.00000 16 -22.9807 2.00000 17 -19.9271 2.00000 18 -19.9143 2.00000 19 -19.8325 2.00000 20 -19.8287 2.00000 21 -19.7945 2.00000 22 -19.7938 2.00000 23 -19.7643 2.00000 24 -19.7240 2.00000 25 -19.6798 2.00000 26 -19.6685 2.00000 27 -19.6555 2.00000 28 -19.6450 2.00000 29 -19.6238 2.00000 30 -19.6217 2.00000 31 -19.5895 2.00000 32 -19.5689 2.00000 33 -19.5600 2.00000 34 -19.5495 2.00000 35 -19.5473 2.00000 36 -19.4930 2.00000 37 -19.3628 2.00000 38 -19.3470 2.00000 39 -19.3155 2.00000 40 -19.3048 2.00000 41 -19.3001 2.00000 42 -19.2980 2.00000 43 -19.2489 2.00000 44 -19.2475 2.00000 45 -19.2442 2.00000 46 -19.2268 2.00000 47 -19.1918 2.00000 48 -19.1863 2.00000 49 -19.1620 2.00000 50 -19.1488 2.00000 51 -18.9029 2.00000 52 -18.8593 2.00000 53 -18.8398 2.00000 54 -18.8258 2.00000 55 -18.8159 2.00000 56 -18.7958 2.00000 57 -18.7758 2.00000 58 -18.7751 2.00000 59 -18.7298 2.00000 60 -18.7176 2.00000 61 -18.6769 2.00000 62 -18.6621 2.00000 63 -13.4439 2.00000 64 -13.4425 2.00000 65 -13.1271 2.00000 66 -13.1233 2.00000 67 -12.8886 2.00000 68 -12.8882 2.00000 69 -12.7455 2.00000 70 -12.7454 2.00000 71 -11.6117 2.00000 72 -11.6112 2.00000 73 -11.5876 2.00000 74 -11.5868 2.00000 75 -11.5511 2.00000 76 -11.5509 2.00000 77 -11.1592 2.00000 78 -11.1590 2.00000 79 -11.1381 2.00000 80 -11.1377 2.00000 81 -11.1132 2.00000 82 -11.1125 2.00000 83 -11.1110 2.00000 84 -11.1099 2.00000 85 -11.0853 2.00000 86 -11.0851 2.00000 87 -11.0668 2.00000 88 -11.0666 2.00000 89 -11.0403 2.00000 90 -11.0401 2.00000 91 -11.0386 2.00000 92 -11.0385 2.00000 93 -11.0267 2.00000 94 -11.0265 2.00000 95 -9.5632 2.00000 96 -9.3711 2.00000 97 -9.3275 2.00000 98 -9.1485 2.00000 99 -8.9876 2.00000 100 -8.8071 2.00000 101 -8.7906 2.00000 102 -8.6410 2.00000 103 -8.0191 2.00000 104 -8.0030 2.00000 105 -7.8209 2.00000 106 -7.7642 2.00000 107 -7.7489 2.00000 108 -7.7134 2.00000 109 -7.6824 2.00000 110 -7.6391 2.00000 111 -7.6299 2.00000 112 -7.5814 2.00000 113 -7.5335 2.00000 114 -7.5170 2.00000 115 -7.4666 2.00000 116 -7.4251 2.00000 117 -7.4238 2.00000 118 -7.3877 2.00000 119 -7.3412 2.00000 120 -7.3284 2.00000 121 -7.2856 2.00000 122 -7.2456 2.00000 123 -7.1500 2.00000 124 -7.1234 2.00000 125 -7.0754 2.00000 126 -6.9539 2.00000 127 -6.9435 2.00000 128 -6.9285 2.00000 129 -6.8169 2.00000 130 -6.7569 2.00000 131 -6.7041 2.00000 132 -6.6613 2.00000 133 -6.6332 2.00000 134 -6.5845 2.00000 135 -6.5761 2.00000 136 -6.5170 2.00000 137 -6.4298 2.00000 138 -6.2994 2.00000 139 -6.2975 2.00000 140 -6.2569 2.00000 141 -6.2342 2.00000 142 -6.1579 2.00000 143 -6.1547 2.00000 144 -6.0697 2.00000 145 -5.8996 2.00000 146 -5.8810 2.00000 147 -5.6954 2.00000 148 -5.6779 2.00000 149 -5.3988 2.00000 150 -5.3734 2.00000 151 -5.2121 2.00000 152 -5.1842 2.00000 153 -5.0149 2.00000 154 -5.0035 2.00000 155 -4.8613 2.00000 156 -4.8225 2.00000 157 -4.7681 2.00000 158 -4.7287 2.00000 159 -4.7283 2.00000 160 -4.6763 2.00000 161 -4.6105 2.00000 162 -4.5854 2.00000 163 -4.4857 2.00000 164 -4.4719 2.00000 165 -4.3323 2.00000 166 -4.2987 2.00000 167 -4.2413 2.00000 168 -4.1971 2.00000 169 -3.8863 2.00000 170 -3.8659 2.00000 171 -3.8163 2.00000 172 -3.7534 2.00000 173 -3.6673 2.00000 174 -3.6625 2.00000 175 -3.5857 2.00000 176 -3.5323 2.00000 177 -3.3982 2.00000 178 -3.3952 2.00000 179 -3.3283 2.00000 180 -3.3253 2.00000 181 -3.3041 2.00000 182 -3.2726 2.00000 183 -3.2553 2.00000 184 -3.2281 2.00000 185 -3.2279 2.00000 186 -3.1800 2.00000 187 -3.1695 2.00000 188 -3.1483 2.00000 189 -3.1230 2.00000 190 -3.1223 2.00000 191 -3.0822 2.00000 192 -3.0373 2.00000 193 -3.0269 2.00000 194 -3.0161 2.00000 195 -2.8910 2.00000 196 -2.8484 2.00000 197 -2.8253 2.00000 198 -2.8252 2.00000 199 -2.7949 2.00000 200 -2.7852 2.00000 201 -2.7264 2.00000 202 -2.7196 2.00000 203 -2.5759 2.00000 204 -2.5729 2.00000 205 -2.5626 2.00000 206 -2.5556 2.00000 207 -2.4803 2.00000 208 -2.4767 2.00000 209 -2.3371 2.00000 210 -2.3086 2.00000 211 -2.2986 2.00000 212 -2.2950 2.00000 213 -2.2619 2.00000 214 -2.2395 2.00000 215 -2.2337 2.00000 216 -2.2298 2.00000 217 -2.1716 2.00000 218 -2.0993 2.00000 219 -1.9939 2.00000 220 -1.9580 2.00000 221 -1.8743 2.00000 222 -1.8387 2.00000 223 -1.8275 2.00000 224 -1.7994 2.00000 225 -1.7797 2.00000 226 -1.7527 2.00000 227 -1.7390 2.00000 228 -1.7022 2.00000 229 -1.6264 2.00000 230 -1.6158 2.00000 231 -1.5617 2.00000 232 -1.5485 2.00000 233 -1.5148 2.00000 234 -1.4991 2.00000 235 -1.4709 2.00000 236 -1.4515 2.00000 237 -1.4235 2.00000 238 -1.3744 2.00000 239 -1.3547 2.00000 240 -1.3421 2.00000 241 -1.3322 2.00000 242 -1.2901 2.00000 243 -1.2698 2.00000 244 -1.2658 2.00000 245 -1.2615 2.00000 246 -1.2387 2.00000 247 -1.2112 2.00000 248 -1.1846 2.00000 249 -1.1843 2.00000 250 -1.1108 2.00000 251 -1.1022 2.00000 252 -1.0943 2.00000 253 -1.0480 2.00000 254 -1.0431 2.00000 255 -1.0389 2.00000 256 -1.0178 2.00000 257 -0.9996 2.00000 258 -0.9610 2.00000 259 -0.9595 2.00000 260 -0.9369 2.00000 261 -0.9102 2.00000 262 -0.8991 2.00000 263 -0.8858 2.00000 264 -0.8848 2.00000 265 -0.8010 2.00000 266 -0.7990 2.00000 267 -0.7735 2.00000 268 -0.7245 2.00000 269 -0.7144 2.00000 270 -0.6575 2.00000 271 -0.6574 2.00000 272 -0.6359 2.00000 273 -0.6280 2.00000 274 -0.6178 2.00000 275 -0.5610 2.00000 276 -0.5559 2.00000 277 -0.5127 2.00000 278 -0.3840 2.00000 279 -0.3672 2.00000 280 -0.3445 2.00000 281 5.3818 0.00000 282 5.6434 0.00000 283 5.7554 0.00000 284 5.8887 0.00000 285 6.4166 0.00000 286 6.4552 0.00000 287 6.5931 0.00000 288 6.6369 0.00000 289 6.8544 0.00000 290 6.9186 0.00000 291 7.0533 0.00000 292 7.1260 0.00000 293 7.1890 0.00000 294 7.2126 0.00000 295 7.2514 0.00000 296 7.3647 0.00000 297 7.4073 0.00000 298 7.4743 0.00000 299 7.4963 0.00000 300 7.5766 0.00000 301 7.6019 0.00000 302 7.6611 0.00000 303 7.7127 0.00000 304 7.7707 0.00000 305 7.8408 0.00000 306 7.8568 0.00000 307 7.8701 0.00000 308 7.8804 0.00000 309 7.9337 0.00000 310 7.9476 0.00000 311 7.9661 0.00000 312 7.9734 0.00000 313 8.0689 0.00000 314 8.0764 0.00000 315 8.1076 0.00000 316 8.1120 0.00000 317 8.1404 0.00000 318 8.1515 0.00000 319 8.2532 0.00000 320 8.2762 0.00000 321 8.3402 0.00000 322 8.3558 0.00000 323 8.3817 0.00000 324 8.3821 0.00000 325 8.4011 0.00000 326 8.4679 0.00000 327 8.5095 0.00000 328 8.5312 0.00000 329 8.5831 0.00000 330 8.5907 0.00000 331 8.6156 0.00000 332 8.6280 0.00000 333 8.6825 0.00000 334 8.7189 0.00000 335 8.7281 0.00000 336 8.7629 0.00000 337 8.8375 0.00000 338 8.8461 0.00000 339 8.9283 0.00000 340 8.9452 0.00000 341 8.9627 0.00000 342 9.0112 0.00000 343 9.0262 0.00000 344 9.0345 0.00000 345 9.0879 0.00000 346 9.1077 0.00000 347 9.1268 0.00000 348 9.1374 0.00000 349 9.2196 0.00000 350 9.2226 0.00000 351 9.2478 0.00000 352 9.2884 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0879 2.00000 2 -28.0879 2.00000 3 -27.6017 2.00000 4 -27.6015 2.00000 5 -27.5465 2.00000 6 -27.5464 2.00000 7 -27.5397 2.00000 8 -27.5397 2.00000 9 -23.5656 2.00000 10 -23.5587 2.00000 11 -23.4942 2.00000 12 -23.4872 2.00000 13 -23.0432 2.00000 14 -23.0357 2.00000 15 -22.9835 2.00000 16 -22.9814 2.00000 17 -19.9328 2.00000 18 -19.9067 2.00000 19 -19.8321 2.00000 20 -19.8287 2.00000 21 -19.8005 2.00000 22 -19.7901 2.00000 23 -19.7586 2.00000 24 -19.7336 2.00000 25 -19.6772 2.00000 26 -19.6589 2.00000 27 -19.6559 2.00000 28 -19.6541 2.00000 29 -19.6242 2.00000 30 -19.6227 2.00000 31 -19.5875 2.00000 32 -19.5676 2.00000 33 -19.5588 2.00000 34 -19.5503 2.00000 35 -19.5492 2.00000 36 -19.4930 2.00000 37 -19.3598 2.00000 38 -19.3482 2.00000 39 -19.3197 2.00000 40 -19.3019 2.00000 41 -19.2990 2.00000 42 -19.2988 2.00000 43 -19.2504 2.00000 44 -19.2462 2.00000 45 -19.2409 2.00000 46 -19.2332 2.00000 47 -19.1939 2.00000 48 -19.1784 2.00000 49 -19.1597 2.00000 50 -19.1537 2.00000 51 -18.9023 2.00000 52 -18.8603 2.00000 53 -18.8399 2.00000 54 -18.8263 2.00000 55 -18.8161 2.00000 56 -18.7952 2.00000 57 -18.7755 2.00000 58 -18.7750 2.00000 59 -18.7295 2.00000 60 -18.7178 2.00000 61 -18.6774 2.00000 62 -18.6619 2.00000 63 -13.4446 2.00000 64 -13.4418 2.00000 65 -13.1271 2.00000 66 -13.1231 2.00000 67 -12.8896 2.00000 68 -12.8871 2.00000 69 -12.7477 2.00000 70 -12.7432 2.00000 71 -11.6120 2.00000 72 -11.6112 2.00000 73 -11.5889 2.00000 74 -11.5854 2.00000 75 -11.5512 2.00000 76 -11.5509 2.00000 77 -11.1620 2.00000 78 -11.1548 2.00000 79 -11.1413 2.00000 80 -11.1335 2.00000 81 -11.1185 2.00000 82 -11.1168 2.00000 83 -11.1091 2.00000 84 -11.1022 2.00000 85 -11.0908 2.00000 86 -11.0834 2.00000 87 -11.0679 2.00000 88 -11.0645 2.00000 89 -11.0414 2.00000 90 -11.0414 2.00000 91 -11.0387 2.00000 92 -11.0360 2.00000 93 -11.0274 2.00000 94 -11.0257 2.00000 95 -9.5595 2.00000 96 -9.3751 2.00000 97 -9.3269 2.00000 98 -9.1503 2.00000 99 -8.9808 2.00000 100 -8.8085 2.00000 101 -8.7998 2.00000 102 -8.6359 2.00000 103 -8.0314 2.00000 104 -7.9709 2.00000 105 -7.8217 2.00000 106 -7.7963 2.00000 107 -7.7477 2.00000 108 -7.7045 2.00000 109 -7.6803 2.00000 110 -7.6690 2.00000 111 -7.5957 2.00000 112 -7.5552 2.00000 113 -7.5494 2.00000 114 -7.5008 2.00000 115 -7.4687 2.00000 116 -7.4399 2.00000 117 -7.4233 2.00000 118 -7.4076 2.00000 119 -7.3500 2.00000 120 -7.3218 2.00000 121 -7.2986 2.00000 122 -7.2127 2.00000 123 -7.1738 2.00000 124 -7.1302 2.00000 125 -7.0481 2.00000 126 -6.9459 2.00000 127 -6.9354 2.00000 128 -6.9338 2.00000 129 -6.8366 2.00000 130 -6.7642 2.00000 131 -6.6941 2.00000 132 -6.6641 2.00000 133 -6.6578 2.00000 134 -6.5953 2.00000 135 -6.5529 2.00000 136 -6.5094 2.00000 137 -6.4201 2.00000 138 -6.3029 2.00000 139 -6.2896 2.00000 140 -6.2592 2.00000 141 -6.2327 2.00000 142 -6.1836 2.00000 143 -6.1348 2.00000 144 -6.0683 2.00000 145 -5.9170 2.00000 146 -5.8577 2.00000 147 -5.7047 2.00000 148 -5.6826 2.00000 149 -5.4123 2.00000 150 -5.3220 2.00000 151 -5.2449 2.00000 152 -5.1800 2.00000 153 -5.0429 2.00000 154 -4.9905 2.00000 155 -4.8928 2.00000 156 -4.7827 2.00000 157 -4.7502 2.00000 158 -4.7286 2.00000 159 -4.7033 2.00000 160 -4.6958 2.00000 161 -4.6151 2.00000 162 -4.5813 2.00000 163 -4.5343 2.00000 164 -4.4533 2.00000 165 -4.3246 2.00000 166 -4.3080 2.00000 167 -4.2401 2.00000 168 -4.2010 2.00000 169 -3.8890 2.00000 170 -3.8610 2.00000 171 -3.8231 2.00000 172 -3.7493 2.00000 173 -3.6758 2.00000 174 -3.6657 2.00000 175 -3.5395 2.00000 176 -3.5269 2.00000 177 -3.4200 2.00000 178 -3.3975 2.00000 179 -3.3328 2.00000 180 -3.3051 2.00000 181 -3.2978 2.00000 182 -3.2855 2.00000 183 -3.2708 2.00000 184 -3.2297 2.00000 185 -3.2186 2.00000 186 -3.1759 2.00000 187 -3.1517 2.00000 188 -3.1369 2.00000 189 -3.1215 2.00000 190 -3.1180 2.00000 191 -3.0805 2.00000 192 -3.0659 2.00000 193 -3.0552 2.00000 194 -3.0113 2.00000 195 -2.8894 2.00000 196 -2.8776 2.00000 197 -2.8349 2.00000 198 -2.7830 2.00000 199 -2.7787 2.00000 200 -2.7684 2.00000 201 -2.7269 2.00000 202 -2.7237 2.00000 203 -2.5883 2.00000 204 -2.5772 2.00000 205 -2.5595 2.00000 206 -2.5512 2.00000 207 -2.4688 2.00000 208 -2.4685 2.00000 209 -2.3815 2.00000 210 -2.3014 2.00000 211 -2.3007 2.00000 212 -2.2702 2.00000 213 -2.2560 2.00000 214 -2.2557 2.00000 215 -2.2486 2.00000 216 -2.2099 2.00000 217 -2.1548 2.00000 218 -2.1153 2.00000 219 -2.0011 2.00000 220 -1.9576 2.00000 221 -1.8782 2.00000 222 -1.8347 2.00000 223 -1.8346 2.00000 224 -1.8209 2.00000 225 -1.7704 2.00000 226 -1.7559 2.00000 227 -1.7322 2.00000 228 -1.7207 2.00000 229 -1.6211 2.00000 230 -1.5928 2.00000 231 -1.5639 2.00000 232 -1.5604 2.00000 233 -1.5202 2.00000 234 -1.4777 2.00000 235 -1.4589 2.00000 236 -1.4303 2.00000 237 -1.4270 2.00000 238 -1.3839 2.00000 239 -1.3825 2.00000 240 -1.3358 2.00000 241 -1.3227 2.00000 242 -1.3226 2.00000 243 -1.3169 2.00000 244 -1.2891 2.00000 245 -1.2420 2.00000 246 -1.2348 2.00000 247 -1.2159 2.00000 248 -1.1657 2.00000 249 -1.1563 2.00000 250 -1.1270 2.00000 251 -1.0840 2.00000 252 -1.0679 2.00000 253 -1.0637 2.00000 254 -1.0492 2.00000 255 -1.0179 2.00000 256 -0.9917 2.00000 257 -0.9808 2.00000 258 -0.9689 2.00000 259 -0.9514 2.00000 260 -0.9420 2.00000 261 -0.9409 2.00000 262 -0.9138 2.00000 263 -0.8995 2.00000 264 -0.8799 2.00000 265 -0.8058 2.00000 266 -0.7847 2.00000 267 -0.7688 2.00000 268 -0.7217 2.00000 269 -0.6986 2.00000 270 -0.6755 2.00000 271 -0.6519 2.00000 272 -0.6409 2.00000 273 -0.6332 2.00000 274 -0.6171 2.00000 275 -0.5701 2.00000 276 -0.5478 2.00000 277 -0.5052 2.00000 278 -0.4337 2.00000 279 -0.3563 2.00000 280 -0.3162 2.00000 281 5.4841 0.00000 282 5.6757 0.00000 283 5.8952 0.00000 284 5.9028 0.00000 285 6.1239 0.00000 286 6.1954 0.00000 287 6.3946 0.00000 288 6.7777 0.00000 289 6.9385 0.00000 290 6.9646 0.00000 291 7.1634 0.00000 292 7.1950 0.00000 293 7.1995 0.00000 294 7.2106 0.00000 295 7.3200 0.00000 296 7.3539 0.00000 297 7.4099 0.00000 298 7.4502 0.00000 299 7.5726 0.00000 300 7.5951 0.00000 301 7.6472 0.00000 302 7.6735 0.00000 303 7.7164 0.00000 304 7.7491 0.00000 305 7.7862 0.00000 306 7.8247 0.00000 307 7.8748 0.00000 308 7.8806 0.00000 309 7.9078 0.00000 310 7.9418 0.00000 311 7.9839 0.00000 312 8.0271 0.00000 313 8.0331 0.00000 314 8.0885 0.00000 315 8.1180 0.00000 316 8.1278 0.00000 317 8.1320 0.00000 318 8.1766 0.00000 319 8.1980 0.00000 320 8.2768 0.00000 321 8.2867 0.00000 322 8.3067 0.00000 323 8.3104 0.00000 324 8.4034 0.00000 325 8.4117 0.00000 326 8.4333 0.00000 327 8.5046 0.00000 328 8.5303 0.00000 329 8.5695 0.00000 330 8.6633 0.00000 331 8.6699 0.00000 332 8.6759 0.00000 333 8.7138 0.00000 334 8.7310 0.00000 335 8.7479 0.00000 336 8.8202 0.00000 337 8.8309 0.00000 338 8.8568 0.00000 339 8.8804 0.00000 340 8.9434 0.00000 341 8.9434 0.00000 342 8.9833 0.00000 343 8.9895 0.00000 344 9.0410 0.00000 345 9.0632 0.00000 346 9.0985 0.00000 347 9.1318 0.00000 348 9.1851 0.00000 349 9.2336 0.00000 350 9.2364 0.00000 351 9.2559 0.00000 352 9.2625 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.129 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.129 -2.146 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.753 0.000 -0.000 -16.506 0.000 -0.000 -0.001 -0.002 0.000 -16.754 0.001 0.000 -16.507 0.001 -0.002 -0.002 -0.000 0.001 -16.755 -0.000 0.001 -16.509 -0.000 -0.000 -16.506 0.000 -0.000 -16.256 0.000 -0.000 -0.001 -0.001 0.000 -16.507 0.001 0.000 -16.257 0.001 -0.001 -0.002 -0.000 0.001 -16.509 -0.000 0.001 -16.258 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.031 0.000 0.020 0.031 0.000 0.000 -0.000 -0.001 0.001 -0.006 0.218 0.000 0.094 0.040 0.000 -0.081 -0.022 0.000 0.000 0.003 0.000 -0.002 0.000 0.000 3.354 0.000 0.000 -1.327 0.000 0.000 0.033 0.015 0.000 0.000 0.000 -0.020 0.094 0.000 3.326 0.031 0.000 -1.316 -0.019 0.000 0.000 0.036 -0.015 -0.010 -0.031 0.040 0.000 0.031 3.175 0.000 -0.019 -1.178 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 -1.327 0.000 0.000 1.310 0.000 0.000 -0.026 -0.013 0.000 0.000 0.000 0.020 -0.081 0.000 -1.316 -0.019 0.000 1.315 0.008 0.000 0.000 -0.029 0.016 0.009 0.031 -0.022 0.000 -0.019 -1.178 0.000 0.008 1.191 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 -0.000 0.003 0.000 0.036 -0.024 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.015 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.010 0.000 0.000 0.009 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2987848 Edisp (eV): -12.59789 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.24221 1157.24221 1157.24221 Ewald -5235.59602 -8181.50436 -7481.32965 -0.00000 0.00000 421.66011 Hartree 5985.93252 3900.18648 4285.34075 -0.00001 0.00000 287.99367 E(xc) -2509.82913 -2513.68780 -2512.01905 0.00014 0.00002 1.20538 Local -9035.72797 -4182.05435 -5129.40249 0.00178 0.00001 -683.84055 n-local -688.36162 -695.88925 -691.21712 -0.01460 0.00053 -1.07415 augment 157.46625 168.53892 158.36924 -0.00223 0.00027 -1.05185 Kinetic 10182.58565 10361.80576 10226.60986 0.06235 -0.00043 -25.25968 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87575 -14.46310 -13.74222 -0.00000 0.00000 0.38799 ------------------------------------------------------------------------------------- Total -0.16386 0.17452 -0.14847 0.00000 0.00000 0.02092 in kB -0.17594 0.18739 -0.15942 0.00000 0.00000 0.02246 external pressure = -0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.11 direct lattice vectors reciprocal lattice vectors 19.665420383 0.000000000 -0.074063253 0.050867788 -0.062300309 0.004542403 9.832710191 8.025642428 -0.037031626 0.000000000 0.124600617 0.000000000 -0.844513816 0.000000000 9.457229366 0.000398365 0.000000000 0.105774787 length of vectors 19.665559849 12.692300714 9.494861287 0.080557394 0.124600617 0.105775538 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.268E-05 0.542E+02 0.131E+03 0.213E-10 -.548E+02 0.737E+00 0.000E+00 0.552E+00 -.677E-03 -.896E-07 0.192E-02 0.132E+03 -.268E-05 -.542E+02 -.131E+03 -.191E-10 0.548E+02 -.737E+00 0.000E+00 -.552E+00 0.677E-03 0.896E-07 -.192E-02 -.133E+03 0.105E-05 0.516E+02 0.132E+03 -.366E-11 -.521E+02 0.112E+01 0.169E-20 0.461E+00 0.270E-04 -.371E-07 0.973E-03 0.133E+03 -.105E-05 -.516E+02 -.132E+03 0.262E-11 0.521E+02 -.112E+01 -.169E-20 -.461E+00 -.270E-04 0.371E-07 -.973E-03 -.320E+02 -.768E+02 -.637E+02 0.315E+02 0.762E+02 0.644E+02 0.392E+00 0.607E+00 -.587E+00 0.935E-03 0.435E-03 0.361E-03 0.320E+02 -.768E+02 0.637E+02 -.315E+02 0.762E+02 -.644E+02 -.392E+00 0.607E+00 0.587E+00 -.935E-03 0.435E-03 -.361E-03 0.320E+02 0.768E+02 0.637E+02 -.315E+02 -.762E+02 -.644E+02 -.392E+00 -.607E+00 0.587E+00 -.935E-03 -.435E-03 -.361E-03 -.320E+02 0.768E+02 -.637E+02 0.315E+02 -.762E+02 0.644E+02 0.392E+00 -.607E+00 -.587E+00 0.935E-03 -.435E-03 0.361E-03 -.710E-12 0.252E-13 -.200E-11 0.475E-11 0.560E-12 -.416E-11 -.404E-26 0.000E+00 -.162E-26 0.889E-12 0.977E-12 0.730E-12 0.328E-13 0.195E-13 0.415E-13 0.414E-12 -.357E-12 -.738E-12 -.525E-26 0.000E+00 -.323E-26 0.120E-12 -.512E-13 -.109E-11 -.302E-13 -.730E-13 -.433E-14 -.155E-12 0.574E-12 0.866E-13 0.364E-26 0.000E+00 0.000E+00 0.137E-11 0.162E-11 0.704E-12 -.425E-12 -.277E-12 0.189E-11 -.228E-11 -.436E-11 0.588E-11 0.141E-26 0.000E+00 0.000E+00 0.362E-12 -.825E-12 0.227E-11 -.137E+01 0.501E+01 0.757E+01 0.131E+01 -.493E+01 -.832E+01 0.690E-01 -.613E-01 0.728E+00 0.104E-03 -.127E-03 0.773E-04 0.137E+01 0.501E+01 -.757E+01 -.131E+01 -.493E+01 0.832E+01 -.690E-01 -.613E-01 -.728E+00 -.104E-03 -.127E-03 -.773E-04 0.137E+01 -.501E+01 -.757E+01 -.131E+01 0.493E+01 0.832E+01 -.690E-01 0.613E-01 -.728E+00 -.104E-03 0.127E-03 -.773E-04 -.137E+01 -.501E+01 0.757E+01 0.131E+01 0.493E+01 -.832E+01 0.690E-01 0.613E-01 0.728E+00 0.104E-03 0.127E-03 0.773E-04 -.638E+02 -.630E+01 -.137E+01 0.630E+02 0.486E+01 0.268E+01 0.886E+00 0.147E+01 -.133E+01 -.134E-04 0.239E-02 -.140E-04 0.638E+02 -.630E+01 0.137E+01 -.630E+02 0.486E+01 -.268E+01 -.886E+00 0.147E+01 0.133E+01 0.136E-04 0.239E-02 0.140E-04 0.638E+02 0.630E+01 0.137E+01 -.630E+02 -.486E+01 -.268E+01 -.886E+00 -.147E+01 0.133E+01 0.134E-04 -.239E-02 0.140E-04 -.638E+02 0.630E+01 -.137E+01 0.630E+02 -.486E+01 0.268E+01 0.886E+00 -.147E+01 -.133E+01 -.136E-04 -.239E-02 -.140E-04 0.392E+02 0.582E+01 0.737E+01 -.414E+02 -.573E+01 -.669E+01 0.211E+01 -.951E-01 -.687E+00 -.910E-03 -.145E-02 0.131E-03 -.392E+02 0.582E+01 -.737E+01 0.414E+02 -.573E+01 0.669E+01 -.211E+01 -.951E-01 0.687E+00 0.910E-03 -.145E-02 -.131E-03 -.392E+02 -.582E+01 -.737E+01 0.414E+02 0.573E+01 0.669E+01 -.211E+01 0.951E-01 0.687E+00 0.910E-03 0.145E-02 -.131E-03 0.392E+02 -.582E+01 0.737E+01 -.414E+02 0.573E+01 -.669E+01 0.211E+01 0.951E-01 -.687E+00 -.910E-03 0.145E-02 0.131E-03 0.281E+02 -.351E-05 -.574E+02 -.286E+02 -.769E-11 0.576E+02 0.496E+00 0.000E+00 -.240E+00 0.157E-02 0.171E-06 -.310E-02 -.281E+02 0.351E-05 0.574E+02 0.286E+02 0.808E-11 -.576E+02 -.496E+00 0.000E+00 0.240E+00 -.157E-02 -.171E-06 0.310E-02 0.144E+02 -.108E-05 0.826E+02 -.145E+02 -.344E-11 -.832E+02 0.107E+00 -.108E-18 0.628E+00 -.116E-02 0.494E-07 -.404E-02 -.144E+02 0.108E-05 -.826E+02 0.145E+02 0.459E-12 0.832E+02 -.107E+00 0.108E-18 -.628E+00 0.116E-02 -.494E-07 0.404E-02 0.223E+02 -.831E+02 0.316E+02 -.226E+02 0.833E+02 -.321E+02 0.278E+00 -.162E+00 0.385E+00 -.859E-03 -.154E-02 0.250E-02 -.223E+02 -.831E+02 -.316E+02 0.226E+02 0.833E+02 0.321E+02 -.278E+00 -.162E+00 -.385E+00 0.859E-03 -.154E-02 -.250E-02 -.223E+02 0.831E+02 -.316E+02 0.226E+02 -.833E+02 0.321E+02 -.278E+00 0.162E+00 -.385E+00 0.859E-03 0.154E-02 -.250E-02 0.223E+02 0.831E+02 0.316E+02 -.226E+02 -.833E+02 -.321E+02 0.278E+00 0.162E+00 0.385E+00 -.859E-03 0.154E-02 0.250E-02 0.306E+02 -.205E+03 0.102E+03 -.408E+02 0.240E+03 -.121E+03 0.102E+02 -.348E+02 0.197E+02 0.225E-02 -.344E-02 0.422E-03 -.306E+02 -.205E+03 -.102E+03 0.408E+02 0.240E+03 0.121E+03 -.102E+02 -.348E+02 -.197E+02 -.225E-02 -.344E-02 -.422E-03 -.306E+02 0.205E+03 -.102E+03 0.408E+02 -.240E+03 0.121E+03 -.102E+02 0.348E+02 -.197E+02 -.225E-02 0.344E-02 -.422E-03 0.306E+02 0.205E+03 0.102E+03 -.408E+02 -.240E+03 -.121E+03 0.102E+02 0.348E+02 0.197E+02 0.225E-02 0.344E-02 0.422E-03 -.316E+01 0.217E+03 0.126E+03 -.639E+01 -.251E+03 -.148E+03 0.958E+01 0.345E+02 0.225E+02 -.445E-03 -.121E-02 -.446E-02 0.316E+01 0.217E+03 -.126E+03 0.639E+01 -.251E+03 0.148E+03 -.958E+01 0.345E+02 -.225E+02 0.445E-03 -.121E-02 0.446E-02 0.316E+01 -.217E+03 -.126E+03 0.639E+01 0.251E+03 0.148E+03 -.958E+01 -.345E+02 -.225E+02 0.445E-03 0.121E-02 0.446E-02 -.316E+01 -.217E+03 0.126E+03 -.639E+01 0.251E+03 -.148E+03 0.958E+01 -.345E+02 0.225E+02 -.445E-03 0.121E-02 -.446E-02 0.275E+02 -.778E+01 -.250E+03 -.418E+02 0.792E+01 0.292E+03 0.144E+02 -.170E+00 -.421E+02 0.234E-02 0.467E-02 -.965E-04 -.275E+02 -.778E+01 0.250E+03 0.418E+02 0.792E+01 -.292E+03 -.144E+02 -.170E+00 0.421E+02 -.234E-02 0.467E-02 0.965E-04 -.275E+02 0.778E+01 0.250E+03 0.418E+02 -.792E+01 -.292E+03 -.144E+02 0.170E+00 0.421E+02 -.234E-02 -.467E-02 0.965E-04 0.275E+02 0.778E+01 -.250E+03 -.418E+02 -.792E+01 0.292E+03 0.144E+02 0.170E+00 -.421E+02 0.234E-02 -.467E-02 -.965E-04 -.181E+02 -.205E+03 0.112E+03 0.101E+02 0.239E+03 -.131E+03 0.806E+01 -.340E+02 0.182E+02 0.553E-03 -.152E-02 -.102E-02 0.181E+02 -.205E+03 -.112E+03 -.101E+02 0.239E+03 0.131E+03 -.806E+01 -.340E+02 -.182E+02 -.552E-03 -.152E-02 0.102E-02 0.181E+02 0.205E+03 -.112E+03 -.101E+02 -.239E+03 0.131E+03 -.806E+01 0.340E+02 -.182E+02 -.553E-03 0.152E-02 0.102E-02 -.181E+02 0.205E+03 0.112E+03 0.101E+02 -.239E+03 -.131E+03 0.806E+01 0.340E+02 0.182E+02 0.552E-03 0.152E-02 -.102E-02 0.243E+02 0.199E+03 0.107E+03 -.352E+02 -.233E+03 -.126E+03 0.109E+02 0.343E+02 0.183E+02 0.237E-02 -.657E-03 0.239E-03 -.243E+02 0.199E+03 -.107E+03 0.352E+02 -.233E+03 0.126E+03 -.109E+02 0.343E+02 -.183E+02 -.237E-02 -.657E-03 -.239E-03 -.243E+02 -.199E+03 -.107E+03 0.352E+02 0.233E+03 0.126E+03 -.109E+02 -.343E+02 -.183E+02 -.237E-02 0.657E-03 -.239E-03 0.243E+02 -.199E+03 0.107E+03 -.352E+02 0.233E+03 -.126E+03 0.109E+02 -.343E+02 0.183E+02 0.237E-02 0.657E-03 0.239E-03 0.393E+02 0.472E+01 -.212E+03 -.510E+02 -.289E+01 0.250E+03 0.117E+02 -.182E+01 -.379E+02 0.232E-03 -.254E-02 0.214E-02 -.393E+02 0.472E+01 0.212E+03 0.510E+02 -.289E+01 -.250E+03 -.117E+02 -.182E+01 0.379E+02 -.232E-03 -.254E-02 -.214E-02 -.393E+02 -.472E+01 0.212E+03 0.510E+02 0.289E+01 -.250E+03 -.117E+02 0.182E+01 0.379E+02 -.232E-03 0.254E-02 -.214E-02 0.393E+02 -.472E+01 -.212E+03 -.510E+02 0.289E+01 0.250E+03 0.117E+02 0.182E+01 -.379E+02 0.232E-03 0.254E-02 0.214E-02 -.251E+03 -.486E+02 -.886E+01 0.292E+03 0.547E+02 0.120E+02 -.408E+02 -.610E+01 -.310E+01 0.486E-02 0.446E-02 -.732E-03 0.251E+03 -.486E+02 0.886E+01 -.292E+03 0.547E+02 -.120E+02 0.408E+02 -.610E+01 0.310E+01 -.486E-02 0.446E-02 0.732E-03 0.251E+03 0.486E+02 0.886E+01 -.292E+03 -.547E+02 -.120E+02 0.408E+02 0.610E+01 0.310E+01 -.486E-02 -.446E-02 0.732E-03 -.251E+03 0.486E+02 -.886E+01 0.292E+03 -.547E+02 0.120E+02 -.408E+02 0.610E+01 -.310E+01 0.486E-02 -.446E-02 -.732E-03 -.265E+03 0.181E+02 0.195E+01 0.312E+03 -.186E+02 -.122E+01 -.467E+02 0.570E+00 -.764E+00 0.354E-02 -.509E-02 0.180E-02 0.265E+03 0.181E+02 -.195E+01 -.312E+03 -.186E+02 0.122E+01 0.467E+02 0.570E+00 0.764E+00 -.354E-02 -.509E-02 -.180E-02 0.265E+03 -.181E+02 -.195E+01 -.312E+03 0.186E+02 0.122E+01 0.467E+02 -.570E+00 0.764E+00 -.354E-02 0.509E-02 -.180E-02 -.265E+03 -.181E+02 0.195E+01 0.312E+03 0.186E+02 -.122E+01 -.467E+02 -.570E+00 -.764E+00 0.354E-02 0.509E-02 0.180E-02 -.453E+00 0.544E-05 -.114E+03 -.105E+02 -.926E-12 0.789E+02 0.110E+02 0.000E+00 0.347E+02 -.766E-02 0.316E-06 0.598E-03 0.453E+00 -.544E-05 0.114E+03 0.105E+02 -.237E-11 -.789E+02 -.110E+02 0.000E+00 -.347E+02 0.766E-02 -.316E-06 -.598E-03 0.329E+01 0.504E-05 -.117E+03 -.881E+01 0.186E-11 0.842E+02 0.551E+01 -.271E-19 0.328E+02 -.221E-02 0.113E-06 -.399E-02 -.329E+01 -.504E-05 0.117E+03 0.881E+01 0.265E-11 -.842E+02 -.551E+01 0.271E-19 -.328E+02 0.221E-02 -.113E-06 0.399E-02 0.196E+02 0.562E+02 -.105E+00 -.221E+02 -.241E+02 -.107E+02 0.250E+01 -.322E+02 0.109E+02 -.451E-02 0.586E-02 -.133E-02 -.196E+02 0.562E+02 0.105E+00 0.221E+02 -.241E+02 0.107E+02 -.250E+01 -.322E+02 -.109E+02 0.451E-02 0.586E-02 0.133E-02 -.196E+02 -.562E+02 0.105E+00 0.221E+02 0.241E+02 0.107E+02 -.250E+01 0.322E+02 -.109E+02 0.451E-02 -.586E-02 0.133E-02 0.196E+02 -.562E+02 -.105E+00 -.221E+02 0.241E+02 -.107E+02 0.250E+01 0.322E+02 0.109E+02 -.451E-02 -.586E-02 -.133E-02 0.174E+02 -.108E+03 0.155E+03 -.524E+02 0.100E+03 -.173E+03 0.351E+02 0.731E+01 0.183E+02 -.412E-03 0.329E-02 -.715E-02 -.174E+02 -.108E+03 -.155E+03 0.524E+02 0.100E+03 0.173E+03 -.351E+02 0.731E+01 -.183E+02 0.412E-03 0.329E-02 0.715E-02 -.174E+02 0.108E+03 -.155E+03 0.524E+02 -.100E+03 0.173E+03 -.351E+02 -.731E+01 -.183E+02 0.412E-03 -.329E-02 0.715E-02 0.174E+02 0.108E+03 0.155E+03 -.524E+02 -.100E+03 -.173E+03 0.351E+02 -.731E+01 0.183E+02 -.412E-03 -.329E-02 -.715E-02 0.214E+02 0.145E+03 0.214E+02 -.543E+02 -.136E+03 -.739E+01 0.329E+02 -.860E+01 -.140E+02 -.942E-03 -.593E-04 -.408E-02 -.214E+02 0.145E+03 -.214E+02 0.543E+02 -.136E+03 0.739E+01 -.329E+02 -.860E+01 0.140E+02 0.942E-03 -.594E-04 0.408E-02 -.214E+02 -.145E+03 -.214E+02 0.543E+02 0.136E+03 0.739E+01 -.329E+02 0.860E+01 0.140E+02 0.942E-03 0.593E-04 0.408E-02 0.214E+02 -.145E+03 0.214E+02 -.543E+02 0.136E+03 -.739E+01 0.329E+02 0.860E+01 -.140E+02 -.942E-03 0.594E-04 -.408E-02 -.196E+02 0.380E+02 -.277E+02 0.402E+02 -.158E+02 0.399E+02 -.206E+02 -.222E+02 -.123E+02 -.119E-04 -.166E-02 0.205E-02 0.196E+02 0.380E+02 0.277E+02 -.402E+02 -.158E+02 -.399E+02 0.206E+02 -.222E+02 0.123E+02 0.120E-04 -.166E-02 -.205E-02 0.196E+02 -.380E+02 0.277E+02 -.402E+02 0.158E+02 -.399E+02 0.206E+02 0.222E+02 0.123E+02 0.119E-04 0.166E-02 -.205E-02 -.196E+02 -.380E+02 -.277E+02 0.402E+02 0.158E+02 0.399E+02 -.206E+02 0.222E+02 -.123E+02 -.120E-04 0.166E-02 0.205E-02 0.300E+02 0.158E-04 -.507E+02 -.584E+02 -.288E-12 0.279E+02 0.284E+02 -.271E-19 0.228E+02 -.197E-02 0.506E-07 0.553E-02 -.300E+02 -.158E-04 0.507E+02 0.584E+02 0.284E-11 -.279E+02 -.284E+02 0.271E-19 -.228E+02 0.197E-02 -.505E-07 -.553E-02 -.699E+02 0.120E-05 -.434E+02 0.777E+02 -.301E-12 0.456E+02 -.780E+01 0.000E+00 -.217E+01 -.140E-03 0.791E-07 0.205E-03 0.699E+02 -.120E-05 0.434E+02 -.777E+02 -.430E-12 -.456E+02 0.780E+01 0.000E+00 0.217E+01 0.140E-03 -.791E-07 -.205E-03 0.396E+02 -.641E-06 -.852E+02 -.443E+02 -.189E-12 0.921E+02 0.483E+01 0.000E+00 -.694E+01 -.359E-03 0.813E-08 -.466E-04 -.396E+02 0.641E-06 0.852E+02 0.443E+02 -.343E-12 -.921E+02 -.483E+01 0.000E+00 0.694E+01 0.359E-03 -.813E-08 0.466E-04 -.545E+02 0.432E-05 -.385E+02 0.614E+02 -.100E-12 0.411E+02 -.690E+01 0.000E+00 -.258E+01 -.137E-03 0.584E-08 -.672E-04 0.545E+02 -.432E-05 0.385E+02 -.614E+02 0.637E-12 -.411E+02 0.690E+01 0.000E+00 0.258E+01 0.137E-03 -.584E-08 0.672E-04 0.466E+02 -.250E-08 -.917E+02 -.516E+02 0.230E-12 0.986E+02 0.499E+01 0.000E+00 -.679E+01 -.232E-03 -.145E-07 -.745E-04 -.466E+02 0.250E-08 0.917E+02 0.516E+02 0.598E-12 -.986E+02 -.499E+01 0.000E+00 0.679E+01 0.232E-03 0.145E-07 0.745E-04 -.357E+02 0.284E+02 -.481E+02 0.400E+02 -.303E+02 0.532E+02 -.434E+01 0.197E+01 -.507E+01 0.902E-04 0.222E-03 0.185E-03 0.357E+02 0.284E+02 0.481E+02 -.400E+02 -.303E+02 -.532E+02 0.434E+01 0.197E+01 0.507E+01 -.902E-04 0.222E-03 -.185E-03 0.357E+02 -.284E+02 0.481E+02 -.400E+02 0.303E+02 -.532E+02 0.434E+01 -.197E+01 0.507E+01 -.902E-04 -.222E-03 -.185E-03 -.357E+02 -.284E+02 -.481E+02 0.400E+02 0.303E+02 0.532E+02 -.434E+01 -.197E+01 -.507E+01 0.902E-04 -.222E-03 0.185E-03 0.432E+02 0.661E+02 0.175E+02 -.478E+02 -.722E+02 -.191E+02 0.464E+01 0.606E+01 0.161E+01 -.280E-03 0.308E-03 -.137E-03 -.432E+02 0.661E+02 -.175E+02 0.478E+02 -.722E+02 0.191E+02 -.464E+01 0.606E+01 -.161E+01 0.280E-03 0.308E-03 0.137E-03 -.432E+02 -.661E+02 -.175E+02 0.478E+02 0.722E+02 0.191E+02 -.464E+01 -.606E+01 -.161E+01 0.280E-03 -.308E-03 0.137E-03 0.432E+02 -.661E+02 0.175E+02 -.478E+02 0.722E+02 -.191E+02 0.464E+01 -.606E+01 0.161E+01 -.280E-03 -.308E-03 -.137E-03 -.627E+02 -.190E+02 0.462E+02 0.697E+02 0.187E+02 -.498E+02 -.698E+01 0.340E+00 0.357E+01 -.246E-03 0.192E-03 -.232E-03 0.627E+02 -.190E+02 -.462E+02 -.697E+02 0.187E+02 0.498E+02 0.698E+01 0.340E+00 -.357E+01 0.246E-03 0.192E-03 0.232E-03 0.627E+02 0.190E+02 -.462E+02 -.697E+02 -.187E+02 0.498E+02 0.698E+01 -.340E+00 -.357E+01 0.246E-03 -.192E-03 0.232E-03 -.627E+02 0.190E+02 0.462E+02 0.697E+02 -.187E+02 -.498E+02 -.698E+01 -.340E+00 0.357E+01 -.246E-03 -.192E-03 -.232E-03 -.189E+02 -.468E+02 -.232E+02 0.202E+02 0.504E+02 0.301E+02 -.124E+01 -.367E+01 -.687E+01 0.111E-03 0.326E-03 -.805E-04 0.189E+02 -.468E+02 0.232E+02 -.202E+02 0.504E+02 -.301E+02 0.124E+01 -.367E+01 0.687E+01 -.111E-03 0.326E-03 0.805E-04 0.189E+02 0.468E+02 0.232E+02 -.202E+02 -.504E+02 -.301E+02 0.124E+01 0.367E+01 0.687E+01 -.111E-03 -.326E-03 0.805E-04 -.189E+02 0.468E+02 -.232E+02 0.202E+02 -.504E+02 0.301E+02 -.124E+01 0.367E+01 -.687E+01 0.111E-03 -.326E-03 -.805E-04 -.331E+02 0.153E+02 0.585E+02 0.362E+02 -.126E+02 -.655E+02 -.310E+01 -.267E+01 0.696E+01 -.158E-03 -.335E-03 -.589E-04 0.331E+02 0.153E+02 -.585E+02 -.362E+02 -.126E+02 0.655E+02 0.310E+01 -.267E+01 -.696E+01 0.158E-03 -.335E-03 0.589E-04 0.331E+02 -.153E+02 -.585E+02 -.362E+02 0.126E+02 0.655E+02 0.310E+01 0.267E+01 -.696E+01 0.158E-03 0.335E-03 0.589E-04 -.331E+02 -.153E+02 0.585E+02 0.362E+02 0.126E+02 -.655E+02 -.310E+01 0.267E+01 0.696E+01 -.158E-03 0.335E-03 -.589E-04 -.423E+02 0.680E+02 -.121E+02 0.469E+02 -.740E+02 0.148E+02 -.459E+01 0.598E+01 -.280E+01 -.397E-04 -.135E-03 -.186E-03 0.423E+02 0.680E+02 0.121E+02 -.469E+02 -.740E+02 -.148E+02 0.459E+01 0.598E+01 0.280E+01 0.398E-04 -.135E-03 0.186E-03 0.423E+02 -.680E+02 0.121E+02 -.469E+02 0.740E+02 -.148E+02 0.459E+01 -.598E+01 0.280E+01 0.397E-04 0.135E-03 0.186E-03 -.423E+02 -.680E+02 -.121E+02 0.469E+02 0.740E+02 0.148E+02 -.459E+01 -.598E+01 -.280E+01 -.398E-04 0.135E-03 -.186E-03 -.168E+01 0.807E+02 -.488E+01 0.227E+01 -.884E+02 0.453E+01 -.624E+00 0.765E+01 0.328E+00 0.254E-04 0.171E-03 0.286E-04 0.168E+01 0.807E+02 0.488E+01 -.227E+01 -.884E+02 -.453E+01 0.624E+00 0.765E+01 -.328E+00 -.254E-04 0.171E-03 -.286E-04 0.168E+01 -.807E+02 0.488E+01 -.227E+01 0.884E+02 -.453E+01 0.624E+00 -.765E+01 -.328E+00 -.254E-04 -.171E-03 -.286E-04 -.168E+01 -.807E+02 -.488E+01 0.227E+01 0.884E+02 0.453E+01 -.624E+00 -.765E+01 0.328E+00 0.254E-04 -.171E-03 0.286E-04 0.430E+02 -.960E+01 0.219E+02 -.495E+02 0.113E+02 -.259E+02 0.648E+01 -.167E+01 0.395E+01 -.134E-04 -.146E-03 0.360E-04 -.430E+02 -.960E+01 -.219E+02 0.495E+02 0.113E+02 0.259E+02 -.648E+01 -.167E+01 -.395E+01 0.134E-04 -.146E-03 -.359E-04 -.430E+02 0.960E+01 -.219E+02 0.495E+02 -.113E+02 0.259E+02 -.648E+01 0.167E+01 -.395E+01 0.134E-04 0.146E-03 -.360E-04 0.430E+02 0.960E+01 0.219E+02 -.495E+02 -.113E+02 -.259E+02 0.648E+01 0.167E+01 0.395E+01 -.134E-04 0.146E-03 0.359E-04 -.594E+02 0.504E-05 0.176E+02 0.664E+02 0.121E-11 -.202E+02 -.698E+01 0.000E+00 0.260E+01 0.343E-03 -.334E-07 0.203E-03 0.594E+02 -.504E-05 -.176E+02 -.664E+02 -.682E-12 0.202E+02 0.698E+01 0.000E+00 -.260E+01 -.343E-03 0.334E-07 -.203E-03 0.132E+02 0.110E-05 -.797E+02 -.137E+02 -.306E-12 0.879E+02 0.425E+00 0.000E+00 -.810E+01 -.141E-03 0.336E-07 -.120E-03 -.132E+02 -.110E-05 0.797E+02 0.137E+02 0.578E-12 -.879E+02 -.425E+00 0.000E+00 0.810E+01 0.141E-03 -.336E-07 0.120E-03 ----------------------------------------------------------------------------------------------- -.191E-09 -.829E-10 0.903E-10 0.240E-12 0.588E-12 -.284E-12 -.258E-13 -.533E-14 0.000E+00 0.323E-10 0.281E-10 -.385E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34444 0.00000 3.86503 0.005598 0.000000 0.009699 5.47646 0.00000 5.51814 -0.005598 0.000000 -0.009699 2.97591 0.00000 8.95346 0.001869 0.000000 0.000603 15.84499 0.00000 0.42971 -0.001869 0.000000 -0.000603 22.79409 4.93371 7.87253 -0.000778 0.004584 0.002389 15.69224 4.93371 1.43658 0.000778 0.004584 -0.002389 5.85953 3.09193 1.47361 0.000778 -0.004584 -0.002389 12.96138 3.09193 7.90956 -0.000778 -0.004584 0.002389 9.41045 0.00000 4.69158 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.49410 4.01282 4.71010 -0.000000 0.000000 0.000000 14.32681 4.01282 4.67307 -0.000000 0.000000 -0.000000 19.45254 3.99495 2.21692 0.010748 0.001664 -0.001091 19.03379 3.99495 7.09218 -0.010748 0.001664 0.001091 9.20108 4.03070 7.12921 -0.010748 -0.001664 0.001091 9.61983 4.03070 2.25395 0.010748 -0.001664 -0.001091 21.11773 5.31808 4.81429 0.018676 0.021682 -0.000944 17.36859 5.31808 4.49481 -0.018676 0.021682 0.000944 7.53588 2.70757 4.53185 -0.018676 -0.021682 0.000944 11.28502 2.70757 4.85132 0.018676 -0.021682 -0.000944 16.88937 2.73220 9.22977 -0.047378 -0.015741 0.004437 21.59696 2.73220 0.07933 0.047378 -0.015741 -0.004437 11.76425 5.29344 0.11637 0.047378 0.015741 -0.004437 7.05666 5.29344 9.26680 -0.047378 0.015741 0.004437 3.75028 0.00000 2.72434 0.002413 0.000000 -0.005698 15.07063 0.00000 6.65883 -0.002413 0.000000 0.005698 2.13960 0.00000 5.96068 -0.000920 0.000000 -0.007174 16.68130 0.00000 3.42248 0.000920 0.000000 0.007174 23.15409 6.25288 1.16188 -0.000503 -0.003133 0.005712 15.33224 6.25288 8.14723 0.000503 -0.003133 -0.005712 5.49953 1.77276 8.18426 0.000503 0.003133 -0.005712 13.32138 1.77276 1.19891 -0.000503 0.003133 0.005712 20.27650 3.84293 8.66731 -0.010691 0.009839 -0.008880 18.20983 3.84293 0.64179 0.010691 0.009839 0.008880 8.37712 4.18271 0.67883 0.010691 -0.009839 0.008880 10.44379 4.18271 8.70434 -0.010691 -0.009839 -0.008880 20.67343 4.18272 3.96235 0.003884 0.005013 0.016529 17.81290 4.18272 5.34675 -0.003884 0.005013 -0.016529 7.98019 3.84292 5.38378 -0.003884 -0.005013 -0.016529 10.84072 3.84292 3.99939 0.003884 -0.005013 0.016529 20.55372 5.18226 6.16866 0.003303 -0.005733 -0.007964 17.93261 5.18226 3.14044 -0.003303 -0.005733 0.007964 8.09990 2.84339 3.17747 -0.003303 0.005733 0.007964 10.72101 2.84339 6.20569 0.003303 0.005733 -0.007964 20.68365 6.61075 4.18454 -0.003145 -0.013181 -0.002932 17.80268 6.61075 5.12456 0.003145 -0.013181 0.002932 7.96997 1.41490 5.16159 0.003145 0.013181 0.002932 10.85094 1.41490 4.22158 -0.003145 0.013181 -0.002932 20.25113 1.43280 9.00341 -0.018049 -0.010149 -0.003847 18.23519 1.43280 0.30569 0.018049 -0.010149 0.003847 8.40248 6.59284 0.34272 0.018049 0.010149 0.003847 10.41842 6.59284 9.04044 -0.018049 0.010149 -0.003847 21.07189 2.95972 1.46610 -0.003695 0.002983 0.008952 17.41443 2.95972 7.84301 0.003695 0.002983 -0.008952 7.58172 5.06593 7.88004 0.003695 -0.002983 -0.008952 11.23918 5.06593 1.50313 -0.003695 -0.002983 0.008952 22.60465 5.36949 4.89374 -0.019025 -0.008444 -0.001256 15.88168 5.36949 4.41536 0.019025 -0.008444 0.001256 6.04896 2.65615 4.45239 0.019025 0.008444 0.001256 12.77194 2.65615 4.93077 -0.019025 0.008444 -0.001256 3.40464 2.70835 0.17168 -0.017921 -0.004686 0.002343 15.41627 2.70835 9.21148 0.017921 -0.004686 -0.002343 25.24898 5.31729 9.17445 0.017921 0.004686 -0.002343 13.23735 5.31729 0.13465 -0.017921 0.004686 0.002343 0.55863 0.00000 2.01181 -0.017892 0.000000 0.002747 18.26228 0.00000 7.37135 0.017892 0.000000 -0.002747 9.96840 0.00000 6.64806 -0.008604 0.000000 0.015837 8.85251 0.00000 2.73510 0.008604 0.000000 -0.015837 3.63057 2.74923 6.11645 -0.003248 -0.014048 0.012588 15.19034 2.74923 3.26672 0.003248 -0.014048 -0.012588 25.02305 5.27641 3.22969 0.003248 0.014048 -0.012588 13.46328 5.27641 6.07941 -0.003248 0.014048 0.012588 20.17334 5.81958 1.56207 -0.014994 0.006029 -0.020051 18.31298 5.81958 7.74703 0.014994 0.006029 0.020051 8.48027 2.20606 7.78406 0.014994 -0.006029 0.020051 10.34063 2.20606 1.59910 -0.014994 -0.006029 -0.020051 19.81669 2.40116 6.02748 0.003176 -0.007453 -0.003699 18.66963 2.40116 3.28162 -0.003176 -0.007453 0.003699 8.83692 5.62449 3.31865 -0.003176 0.007453 0.003699 9.98398 5.62449 6.06451 0.003176 0.007453 -0.003699 3.57325 3.00460 3.20543 0.004887 0.008700 0.008021 15.24765 3.00460 6.17774 -0.004887 0.008700 -0.008021 25.08036 5.02104 6.14070 -0.004887 -0.008700 -0.008021 13.40596 5.02104 3.16840 0.004887 -0.008700 0.008021 12.30260 0.00000 7.83173 -0.009756 0.000000 0.013064 6.51831 0.00000 1.55143 0.009756 0.000000 -0.013064 1.49825 0.00000 2.29453 0.014769 0.000000 0.009662 17.32265 0.00000 7.08864 -0.014769 0.000000 -0.009662 0.01694 0.00000 2.81756 0.006139 0.000000 -0.008556 18.80396 0.00000 6.56560 -0.006139 0.000000 0.008556 10.89875 0.00000 7.01238 -0.011135 0.000000 -0.006634 7.92216 0.00000 2.37079 0.011135 0.000000 0.006634 9.39698 0.00000 7.43448 0.006144 0.000000 -0.011253 9.42392 0.00000 1.94869 -0.006144 0.000000 0.011253 4.25370 2.44013 6.84697 -0.014983 0.014057 -0.010110 14.56720 2.44013 2.53620 0.014983 0.014057 0.010110 24.39991 5.58551 2.49916 0.014983 -0.014057 0.010110 14.08641 5.58551 6.80994 -0.014983 -0.014057 -0.010110 3.05470 1.97076 5.92156 0.013922 0.015011 0.000236 15.76620 1.97076 3.46160 -0.013922 0.015011 -0.000236 25.59891 6.05488 3.42457 -0.013922 -0.015011 -0.000236 12.88741 6.05488 5.88453 0.013922 -0.015011 0.000236 21.06384 5.78066 1.13473 0.006606 -0.000991 -0.008878 17.42249 5.78066 8.17437 -0.006606 -0.000991 0.008878 7.58978 2.24498 8.21140 -0.006606 0.000991 0.008878 11.23113 2.24498 1.17176 0.006606 0.000991 -0.008878 20.35106 6.27579 2.41939 0.005838 0.000776 0.008703 18.13527 6.27579 6.88971 -0.005838 0.000776 -0.008703 8.30256 1.74985 6.92674 -0.005838 -0.000776 -0.008703 10.51835 1.74985 2.45643 0.005838 -0.000776 0.008703 20.21427 2.71627 5.18401 -0.006208 -0.009317 0.006454 18.27205 2.71627 4.12510 0.006208 -0.009317 -0.006454 8.43934 5.30938 4.16213 0.006208 0.009317 -0.006454 10.38156 5.30938 5.22104 -0.006208 0.009317 0.006454 20.39381 1.67607 6.35437 -0.001569 0.014458 0.006384 18.09252 1.67607 2.95473 0.001569 0.014458 -0.006384 8.25981 6.34957 2.99176 0.001569 -0.014458 -0.006384 10.56110 6.34957 6.39140 -0.001569 -0.014458 0.006384 3.64577 2.01856 3.15741 -0.002105 -0.016871 -0.010402 15.17514 2.01856 6.22576 0.002105 -0.016871 0.010402 25.00785 6.00709 6.18873 0.002105 0.016871 0.010402 13.47848 6.00709 3.12037 -0.002105 0.016871 -0.010402 22.40966 3.20529 2.62561 -0.000027 -0.000654 -0.000450 16.07666 3.20529 6.68350 0.000027 -0.000654 0.000450 6.24395 4.82036 6.72053 0.000027 0.000654 0.000450 12.57695 4.82036 2.66264 -0.000027 0.000654 -0.000450 13.24501 0.00000 7.51592 0.000171 0.000000 -0.000478 5.57589 0.00000 1.86724 -0.000171 0.000000 0.000478 12.28224 0.00000 8.81328 0.003618 0.000000 -0.001127 6.53867 0.00000 0.56988 -0.003618 0.000000 0.001127 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3156574004 eV energy without entropy= -689.3156574004 energy(sigma->0) = -689.31565740 d Force = 0.2039182E-04[-0.447E-05, 0.453E-04] d Energy = 0.9713927E-05 0.107E-04 d Force =-0.4752357E+00[-0.475E+00,-0.475E+00] d Ewald =-0.5044482E+00 0.292E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3625142E-03 (-0.7956525E-02) number of electron 559.9999996 magnetization augmentation part 35.1284702 magnetization free energy = -0.676717410132E+03 energy without entropy= -0.676717410132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1603410E-03 (-0.1959490E-03) number of electron 559.9999996 magnetization augmentation part 35.1298044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0423 1.0423 free energy = -0.676717570473E+03 energy without entropy= -0.676717570473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1698181E-04 (-0.4694644E-05) number of electron 559.9999996 magnetization augmentation part 35.1300026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 1.0727 1.7989 free energy = -0.676717553491E+03 energy without entropy= -0.676717553491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.3126865E-05 (-0.2459291E-05) number of electron 559.9999996 magnetization augmentation part 35.1300026 magnetization free energy = -0.676717550364E+03 energy without entropy= -0.676717550364E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3656 2 -35.3656 3 -34.8561 4 -34.8561 5 -34.8080 6 -34.8080 7 -34.8080 8 -34.8080 9 -38.9913 10 -38.7658 11 -38.8903 12 -38.8903 13 -38.8550 14 -38.8550 15 -38.8550 16 -38.8550 17 -95.1120 18 -95.1120 19 -95.1120 20 -95.1120 21 -94.6048 22 -94.6048 23 -94.6048 24 -94.6048 25 -93.7690 26 -93.7690 27 -93.5271 28 -93.5271 29 -93.1134 30 -93.1134 31 -93.1134 32 -93.1134 33 -74.2163 34 -74.2163 35 -74.2163 36 -74.2163 37 -74.6745 38 -74.6745 39 -74.6745 40 -74.6745 41 -74.5588 42 -74.5588 43 -74.5588 44 -74.5588 45 -74.7989 46 -74.7989 47 -74.7989 48 -74.7989 49 -74.2280 50 -74.2281 51 -74.2280 52 -74.2281 53 -74.3031 54 -74.3031 55 -74.3031 56 -74.3031 57 -74.6880 58 -74.6880 59 -74.6880 60 -74.6880 61 -73.9515 62 -73.9515 63 -73.9515 64 -73.9515 65 -75.0069 66 -75.0069 67 -74.7782 68 -74.7782 69 -75.0686 70 -75.0686 71 -75.0686 72 -75.0686 73 -74.6805 74 -74.6805 75 -74.6805 76 -74.6805 77 -75.1067 78 -75.1067 79 -75.1067 80 -75.1067 81 -74.9279 82 -74.9279 83 -74.9279 84 -74.9279 85 -75.0253 86 -75.0253 87 -38.5414 88 -38.5414 89 -38.9683 90 -38.9683 91 -37.9357 92 -37.9357 93 -38.8400 94 -38.8400 95 -38.1299 96 -38.1299 97 -38.1299 98 -38.1299 99 -38.6611 100 -38.6612 101 -38.6611 102 -38.6612 103 -38.0678 104 -38.0678 105 -38.0678 106 -38.0678 107 -38.3238 108 -38.3238 109 -38.3238 110 -38.3238 111 -38.6634 112 -38.6634 113 -38.6634 114 -38.6634 115 -38.6646 116 -38.6646 117 -38.6646 118 -38.6646 119 -38.4251 120 -38.4251 121 -38.4251 122 -38.4251 123 -38.1691 124 -38.1691 125 -38.1691 126 -38.1691 127 -38.4946 128 -38.4946 129 -38.6871 130 -38.6871 E-fermi : -0.0492 XC(G=0): -8.6469 alpha+bet : -7.8960 Fermi energy: -0.0491953012 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0878 2.00000 2 -28.0878 2.00000 3 -27.6022 2.00000 4 -27.6020 2.00000 5 -27.5472 2.00000 6 -27.5471 2.00000 7 -27.5404 2.00000 8 -27.5404 2.00000 9 -23.5684 2.00000 10 -23.5584 2.00000 11 -23.4937 2.00000 12 -23.4902 2.00000 13 -23.0408 2.00000 14 -23.0357 2.00000 15 -22.9837 2.00000 16 -22.9791 2.00000 17 -19.9272 2.00000 18 -19.9055 2.00000 19 -19.8390 2.00000 20 -19.8262 2.00000 21 -19.7934 2.00000 22 -19.7931 2.00000 23 -19.7692 2.00000 24 -19.7228 2.00000 25 -19.6817 2.00000 26 -19.6780 2.00000 27 -19.6755 2.00000 28 -19.6295 2.00000 29 -19.6263 2.00000 30 -19.6179 2.00000 31 -19.5736 2.00000 32 -19.5734 2.00000 33 -19.5592 2.00000 34 -19.5515 2.00000 35 -19.5381 2.00000 36 -19.5058 2.00000 37 -19.3667 2.00000 38 -19.3471 2.00000 39 -19.3135 2.00000 40 -19.3108 2.00000 41 -19.3007 2.00000 42 -19.2977 2.00000 43 -19.2510 2.00000 44 -19.2448 2.00000 45 -19.2366 2.00000 46 -19.2363 2.00000 47 -19.1996 2.00000 48 -19.1879 2.00000 49 -19.1566 2.00000 50 -19.1389 2.00000 51 -18.8998 2.00000 52 -18.8564 2.00000 53 -18.8356 2.00000 54 -18.8189 2.00000 55 -18.8113 2.00000 56 -18.7946 2.00000 57 -18.7708 2.00000 58 -18.7704 2.00000 59 -18.7356 2.00000 60 -18.7228 2.00000 61 -18.6822 2.00000 62 -18.6672 2.00000 63 -13.4386 2.00000 64 -13.4376 2.00000 65 -13.1346 2.00000 66 -13.1319 2.00000 67 -12.8882 2.00000 68 -12.8850 2.00000 69 -12.7470 2.00000 70 -12.7445 2.00000 71 -11.6107 2.00000 72 -11.6103 2.00000 73 -11.5881 2.00000 74 -11.5857 2.00000 75 -11.5500 2.00000 76 -11.5498 2.00000 77 -11.1618 2.00000 78 -11.1541 2.00000 79 -11.1411 2.00000 80 -11.1344 2.00000 81 -11.1201 2.00000 82 -11.1168 2.00000 83 -11.1099 2.00000 84 -11.1003 2.00000 85 -11.0904 2.00000 86 -11.0846 2.00000 87 -11.0684 2.00000 88 -11.0652 2.00000 89 -11.0428 2.00000 90 -11.0398 2.00000 91 -11.0394 2.00000 92 -11.0371 2.00000 93 -11.0281 2.00000 94 -11.0263 2.00000 95 -9.5876 2.00000 96 -9.4033 2.00000 97 -9.3510 2.00000 98 -9.1770 2.00000 99 -8.9731 2.00000 100 -8.7379 2.00000 101 -8.7324 2.00000 102 -8.6116 2.00000 103 -8.0744 2.00000 104 -7.9921 2.00000 105 -7.7791 2.00000 106 -7.7515 2.00000 107 -7.7396 2.00000 108 -7.7355 2.00000 109 -7.6797 2.00000 110 -7.6633 2.00000 111 -7.5619 2.00000 112 -7.5556 2.00000 113 -7.5163 2.00000 114 -7.5002 2.00000 115 -7.4749 2.00000 116 -7.4636 2.00000 117 -7.4326 2.00000 118 -7.4215 2.00000 119 -7.3879 2.00000 120 -7.2838 2.00000 121 -7.2711 2.00000 122 -7.2357 2.00000 123 -7.1702 2.00000 124 -7.1287 2.00000 125 -7.0683 2.00000 126 -7.0135 2.00000 127 -6.9899 2.00000 128 -6.8349 2.00000 129 -6.8319 2.00000 130 -6.7358 2.00000 131 -6.6891 2.00000 132 -6.6709 2.00000 133 -6.6638 2.00000 134 -6.6100 2.00000 135 -6.5732 2.00000 136 -6.5595 2.00000 137 -6.4117 2.00000 138 -6.3507 2.00000 139 -6.2631 2.00000 140 -6.2568 2.00000 141 -6.2354 2.00000 142 -6.1120 2.00000 143 -6.1078 2.00000 144 -6.1049 2.00000 145 -5.8922 2.00000 146 -5.8820 2.00000 147 -5.7064 2.00000 148 -5.6692 2.00000 149 -5.4327 2.00000 150 -5.3852 2.00000 151 -5.2232 2.00000 152 -5.1882 2.00000 153 -5.0145 2.00000 154 -4.9429 2.00000 155 -4.9360 2.00000 156 -4.8054 2.00000 157 -4.8044 2.00000 158 -4.7608 2.00000 159 -4.6561 2.00000 160 -4.6439 2.00000 161 -4.6178 2.00000 162 -4.5554 2.00000 163 -4.5085 2.00000 164 -4.4770 2.00000 165 -4.3513 2.00000 166 -4.3392 2.00000 167 -4.1486 2.00000 168 -4.1298 2.00000 169 -3.8930 2.00000 170 -3.8024 2.00000 171 -3.7882 2.00000 172 -3.7810 2.00000 173 -3.6945 2.00000 174 -3.6690 2.00000 175 -3.6029 2.00000 176 -3.5471 2.00000 177 -3.4927 2.00000 178 -3.4566 2.00000 179 -3.4558 2.00000 180 -3.3879 2.00000 181 -3.3317 2.00000 182 -3.2823 2.00000 183 -3.2659 2.00000 184 -3.2393 2.00000 185 -3.2282 2.00000 186 -3.2183 2.00000 187 -3.1805 2.00000 188 -3.1677 2.00000 189 -3.0932 2.00000 190 -3.0905 2.00000 191 -3.0899 2.00000 192 -3.0134 2.00000 193 -2.9490 2.00000 194 -2.9440 2.00000 195 -2.8767 2.00000 196 -2.8489 2.00000 197 -2.8333 2.00000 198 -2.8111 2.00000 199 -2.7732 2.00000 200 -2.7401 2.00000 201 -2.7298 2.00000 202 -2.7081 2.00000 203 -2.5573 2.00000 204 -2.5118 2.00000 205 -2.5106 2.00000 206 -2.4787 2.00000 207 -2.4771 2.00000 208 -2.4629 2.00000 209 -2.3733 2.00000 210 -2.3394 2.00000 211 -2.3334 2.00000 212 -2.3243 2.00000 213 -2.2764 2.00000 214 -2.2482 2.00000 215 -2.2381 2.00000 216 -2.2039 2.00000 217 -2.1484 2.00000 218 -2.1058 2.00000 219 -1.9929 2.00000 220 -1.9667 2.00000 221 -1.9442 2.00000 222 -1.8933 2.00000 223 -1.8127 2.00000 224 -1.8106 2.00000 225 -1.7844 2.00000 226 -1.7804 2.00000 227 -1.7459 2.00000 228 -1.6531 2.00000 229 -1.6385 2.00000 230 -1.6315 2.00000 231 -1.5680 2.00000 232 -1.5659 2.00000 233 -1.5360 2.00000 234 -1.5182 2.00000 235 -1.4289 2.00000 236 -1.4224 2.00000 237 -1.3996 2.00000 238 -1.3838 2.00000 239 -1.3617 2.00000 240 -1.3399 2.00000 241 -1.3243 2.00000 242 -1.3057 2.00000 243 -1.2928 2.00000 244 -1.2857 2.00000 245 -1.2350 2.00000 246 -1.2271 2.00000 247 -1.2132 2.00000 248 -1.1890 2.00000 249 -1.1633 2.00000 250 -1.1422 2.00000 251 -1.0964 2.00000 252 -1.0725 2.00000 253 -1.0685 2.00000 254 -1.0675 2.00000 255 -1.0259 2.00000 256 -0.9865 2.00000 257 -0.9741 2.00000 258 -0.9310 2.00000 259 -0.9269 2.00000 260 -0.9085 2.00000 261 -0.8859 2.00000 262 -0.8848 2.00000 263 -0.8746 2.00000 264 -0.8662 2.00000 265 -0.8379 2.00000 266 -0.8276 2.00000 267 -0.7648 2.00000 268 -0.7268 2.00000 269 -0.7014 2.00000 270 -0.6522 2.00000 271 -0.6393 2.00000 272 -0.6323 2.00000 273 -0.6159 2.00000 274 -0.6047 2.00000 275 -0.5686 2.00000 276 -0.5446 2.00000 277 -0.4619 2.00000 278 -0.4602 2.00000 279 -0.3599 2.00000 280 -0.3235 2.00000 281 4.6512 0.00000 282 5.7704 0.00000 283 5.9369 0.00000 284 6.3781 0.00000 285 6.4035 0.00000 286 6.5414 0.00000 287 6.5446 0.00000 288 6.6724 0.00000 289 6.8413 0.00000 290 6.8860 0.00000 291 7.0855 0.00000 292 7.1390 0.00000 293 7.1821 0.00000 294 7.2445 0.00000 295 7.2795 0.00000 296 7.3229 0.00000 297 7.3679 0.00000 298 7.3940 0.00000 299 7.6431 0.00000 300 7.6985 0.00000 301 7.7289 0.00000 302 7.7372 0.00000 303 7.7379 0.00000 304 7.7675 0.00000 305 7.7937 0.00000 306 7.8556 0.00000 307 7.8854 0.00000 308 7.9145 0.00000 309 7.9180 0.00000 310 7.9504 0.00000 311 7.9714 0.00000 312 7.9816 0.00000 313 8.0083 0.00000 314 8.0548 0.00000 315 8.1077 0.00000 316 8.1111 0.00000 317 8.1266 0.00000 318 8.1721 0.00000 319 8.1920 0.00000 320 8.2052 0.00000 321 8.2526 0.00000 322 8.2903 0.00000 323 8.3118 0.00000 324 8.4286 0.00000 325 8.4308 0.00000 326 8.4412 0.00000 327 8.4424 0.00000 328 8.4493 0.00000 329 8.5352 0.00000 330 8.5548 0.00000 331 8.6334 0.00000 332 8.6350 0.00000 333 8.6428 0.00000 334 8.6998 0.00000 335 8.7118 0.00000 336 8.7844 0.00000 337 8.8221 0.00000 338 8.8389 0.00000 339 8.9127 0.00000 340 8.9285 0.00000 341 8.9394 0.00000 342 8.9716 0.00000 343 9.0189 0.00000 344 9.0352 0.00000 345 9.0433 0.00000 346 9.1290 0.00000 347 9.1359 0.00000 348 9.1445 0.00000 349 9.1719 0.00000 350 9.1797 0.00000 351 9.2170 0.00000 352 9.2384 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0878 2.00000 2 -28.0878 2.00000 3 -27.6021 2.00000 4 -27.6021 2.00000 5 -27.5471 2.00000 6 -27.5471 2.00000 7 -27.5404 2.00000 8 -27.5404 2.00000 9 -23.5676 2.00000 10 -23.5592 2.00000 11 -23.4945 2.00000 12 -23.4893 2.00000 13 -23.0414 2.00000 14 -23.0352 2.00000 15 -22.9830 2.00000 16 -22.9798 2.00000 17 -19.9230 2.00000 18 -19.9106 2.00000 19 -19.8363 2.00000 20 -19.8250 2.00000 21 -19.7953 2.00000 22 -19.7940 2.00000 23 -19.7677 2.00000 24 -19.7300 2.00000 25 -19.6809 2.00000 26 -19.6785 2.00000 27 -19.6672 2.00000 28 -19.6295 2.00000 29 -19.6240 2.00000 30 -19.6231 2.00000 31 -19.5809 2.00000 32 -19.5719 2.00000 33 -19.5545 2.00000 34 -19.5511 2.00000 35 -19.5390 2.00000 36 -19.5051 2.00000 37 -19.3657 2.00000 38 -19.3480 2.00000 39 -19.3159 2.00000 40 -19.3062 2.00000 41 -19.3017 2.00000 42 -19.2991 2.00000 43 -19.2477 2.00000 44 -19.2459 2.00000 45 -19.2426 2.00000 46 -19.2350 2.00000 47 -19.1922 2.00000 48 -19.1921 2.00000 49 -19.1527 2.00000 50 -19.1433 2.00000 51 -18.8997 2.00000 52 -18.8569 2.00000 53 -18.8356 2.00000 54 -18.8195 2.00000 55 -18.8113 2.00000 56 -18.7938 2.00000 57 -18.7707 2.00000 58 -18.7698 2.00000 59 -18.7356 2.00000 60 -18.7231 2.00000 61 -18.6826 2.00000 62 -18.6670 2.00000 63 -13.4384 2.00000 64 -13.4377 2.00000 65 -13.1348 2.00000 66 -13.1316 2.00000 67 -12.8869 2.00000 68 -12.8863 2.00000 69 -12.7459 2.00000 70 -12.7454 2.00000 71 -11.6109 2.00000 72 -11.6104 2.00000 73 -11.5873 2.00000 74 -11.5864 2.00000 75 -11.5499 2.00000 76 -11.5498 2.00000 77 -11.1587 2.00000 78 -11.1585 2.00000 79 -11.1388 2.00000 80 -11.1384 2.00000 81 -11.1135 2.00000 82 -11.1128 2.00000 83 -11.1111 2.00000 84 -11.1100 2.00000 85 -11.0859 2.00000 86 -11.0856 2.00000 87 -11.0671 2.00000 88 -11.0670 2.00000 89 -11.0418 2.00000 90 -11.0415 2.00000 91 -11.0384 2.00000 92 -11.0383 2.00000 93 -11.0270 2.00000 94 -11.0270 2.00000 95 -9.5818 2.00000 96 -9.4125 2.00000 97 -9.3463 2.00000 98 -9.1897 2.00000 99 -8.9351 2.00000 100 -8.7828 2.00000 101 -8.7242 2.00000 102 -8.6036 2.00000 103 -8.0490 2.00000 104 -8.0183 2.00000 105 -7.7886 2.00000 106 -7.7565 2.00000 107 -7.7299 2.00000 108 -7.7050 2.00000 109 -7.6910 2.00000 110 -7.6324 2.00000 111 -7.6073 2.00000 112 -7.5492 2.00000 113 -7.5386 2.00000 114 -7.5211 2.00000 115 -7.4727 2.00000 116 -7.4349 2.00000 117 -7.4197 2.00000 118 -7.4026 2.00000 119 -7.3734 2.00000 120 -7.3197 2.00000 121 -7.2674 2.00000 122 -7.2112 2.00000 123 -7.1797 2.00000 124 -7.1458 2.00000 125 -7.0541 2.00000 126 -7.0144 2.00000 127 -6.9645 2.00000 128 -6.9613 2.00000 129 -6.7856 2.00000 130 -6.7298 2.00000 131 -6.6723 2.00000 132 -6.6685 2.00000 133 -6.6397 2.00000 134 -6.6062 2.00000 135 -6.5711 2.00000 136 -6.5555 2.00000 137 -6.4333 2.00000 138 -6.3421 2.00000 139 -6.2702 2.00000 140 -6.2503 2.00000 141 -6.2462 2.00000 142 -6.1130 2.00000 143 -6.1080 2.00000 144 -6.1033 2.00000 145 -5.9007 2.00000 146 -5.8746 2.00000 147 -5.6987 2.00000 148 -5.6752 2.00000 149 -5.4154 2.00000 150 -5.3963 2.00000 151 -5.2481 2.00000 152 -5.1865 2.00000 153 -4.9956 2.00000 154 -4.9722 2.00000 155 -4.8650 2.00000 156 -4.8237 2.00000 157 -4.7593 2.00000 158 -4.7359 2.00000 159 -4.7197 2.00000 160 -4.6566 2.00000 161 -4.6368 2.00000 162 -4.5531 2.00000 163 -4.4892 2.00000 164 -4.4845 2.00000 165 -4.3575 2.00000 166 -4.3486 2.00000 167 -4.1554 2.00000 168 -4.1260 2.00000 169 -3.9074 2.00000 170 -3.8120 2.00000 171 -3.7778 2.00000 172 -3.7674 2.00000 173 -3.6855 2.00000 174 -3.6765 2.00000 175 -3.6102 2.00000 176 -3.5686 2.00000 177 -3.4757 2.00000 178 -3.4728 2.00000 179 -3.4514 2.00000 180 -3.4046 2.00000 181 -3.3267 2.00000 182 -3.2864 2.00000 183 -3.2600 2.00000 184 -3.2423 2.00000 185 -3.1948 2.00000 186 -3.1919 2.00000 187 -3.1697 2.00000 188 -3.1407 2.00000 189 -3.1406 2.00000 190 -3.0983 2.00000 191 -3.0721 2.00000 192 -3.0090 2.00000 193 -2.9605 2.00000 194 -2.9393 2.00000 195 -2.9223 2.00000 196 -2.8504 2.00000 197 -2.8332 2.00000 198 -2.7842 2.00000 199 -2.7526 2.00000 200 -2.7472 2.00000 201 -2.7407 2.00000 202 -2.6917 2.00000 203 -2.5270 2.00000 204 -2.5155 2.00000 205 -2.5082 2.00000 206 -2.4956 2.00000 207 -2.4744 2.00000 208 -2.4697 2.00000 209 -2.3845 2.00000 210 -2.3484 2.00000 211 -2.3221 2.00000 212 -2.3196 2.00000 213 -2.2715 2.00000 214 -2.2488 2.00000 215 -2.2411 2.00000 216 -2.2075 2.00000 217 -2.1397 2.00000 218 -2.1143 2.00000 219 -1.9799 2.00000 220 -1.9669 2.00000 221 -1.9488 2.00000 222 -1.9487 2.00000 223 -1.8257 2.00000 224 -1.8071 2.00000 225 -1.7729 2.00000 226 -1.7563 2.00000 227 -1.7063 2.00000 228 -1.6811 2.00000 229 -1.6446 2.00000 230 -1.6397 2.00000 231 -1.5587 2.00000 232 -1.5536 2.00000 233 -1.5483 2.00000 234 -1.4901 2.00000 235 -1.4690 2.00000 236 -1.4039 2.00000 237 -1.4012 2.00000 238 -1.3788 2.00000 239 -1.3492 2.00000 240 -1.3427 2.00000 241 -1.3413 2.00000 242 -1.3197 2.00000 243 -1.2796 2.00000 244 -1.2627 2.00000 245 -1.2510 2.00000 246 -1.2439 2.00000 247 -1.1892 2.00000 248 -1.1861 2.00000 249 -1.1731 2.00000 250 -1.1187 2.00000 251 -1.1006 2.00000 252 -1.0981 2.00000 253 -1.0802 2.00000 254 -1.0537 2.00000 255 -1.0414 2.00000 256 -0.9837 2.00000 257 -0.9648 2.00000 258 -0.9324 2.00000 259 -0.9255 2.00000 260 -0.9151 2.00000 261 -0.9033 2.00000 262 -0.8911 2.00000 263 -0.8782 2.00000 264 -0.8765 2.00000 265 -0.8021 2.00000 266 -0.7952 2.00000 267 -0.7753 2.00000 268 -0.7194 2.00000 269 -0.6897 2.00000 270 -0.6514 2.00000 271 -0.6467 2.00000 272 -0.6347 2.00000 273 -0.6264 2.00000 274 -0.6156 2.00000 275 -0.5608 2.00000 276 -0.5579 2.00000 277 -0.5084 2.00000 278 -0.3869 2.00000 279 -0.3717 2.00000 280 -0.3465 2.00000 281 5.0265 0.00000 282 5.1378 0.00000 283 6.0989 0.00000 284 6.1515 0.00000 285 6.5109 0.00000 286 6.5259 0.00000 287 6.5461 0.00000 288 6.7472 0.00000 289 6.9247 0.00000 290 7.0718 0.00000 291 7.0798 0.00000 292 7.1326 0.00000 293 7.2501 0.00000 294 7.2729 0.00000 295 7.3171 0.00000 296 7.3681 0.00000 297 7.3887 0.00000 298 7.5399 0.00000 299 7.5467 0.00000 300 7.6103 0.00000 301 7.6429 0.00000 302 7.6738 0.00000 303 7.7514 0.00000 304 7.7587 0.00000 305 7.7984 0.00000 306 7.8025 0.00000 307 7.8539 0.00000 308 7.8897 0.00000 309 7.9080 0.00000 310 7.9120 0.00000 311 7.9628 0.00000 312 7.9667 0.00000 313 8.0341 0.00000 314 8.0440 0.00000 315 8.0738 0.00000 316 8.0848 0.00000 317 8.1609 0.00000 318 8.1942 0.00000 319 8.2144 0.00000 320 8.2622 0.00000 321 8.2744 0.00000 322 8.3010 0.00000 323 8.3444 0.00000 324 8.3566 0.00000 325 8.3713 0.00000 326 8.4053 0.00000 327 8.4275 0.00000 328 8.4458 0.00000 329 8.5130 0.00000 330 8.5395 0.00000 331 8.5881 0.00000 332 8.5893 0.00000 333 8.6522 0.00000 334 8.7354 0.00000 335 8.7415 0.00000 336 8.8281 0.00000 337 8.8299 0.00000 338 8.8512 0.00000 339 8.8701 0.00000 340 8.9482 0.00000 341 8.9692 0.00000 342 8.9732 0.00000 343 8.9939 0.00000 344 9.0080 0.00000 345 9.0352 0.00000 346 9.0794 0.00000 347 9.1423 0.00000 348 9.1732 0.00000 349 9.2221 0.00000 350 9.2330 0.00000 351 9.2357 0.00000 352 9.2595 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0878 2.00000 2 -28.0878 2.00000 3 -27.6022 2.00000 4 -27.6020 2.00000 5 -27.5472 2.00000 6 -27.5471 2.00000 7 -27.5404 2.00000 8 -27.5404 2.00000 9 -23.5668 2.00000 10 -23.5600 2.00000 11 -23.4954 2.00000 12 -23.4885 2.00000 13 -23.0420 2.00000 14 -23.0346 2.00000 15 -22.9825 2.00000 16 -22.9804 2.00000 17 -19.9290 2.00000 18 -19.9028 2.00000 19 -19.8358 2.00000 20 -19.8251 2.00000 21 -19.7976 2.00000 22 -19.7939 2.00000 23 -19.7632 2.00000 24 -19.7367 2.00000 25 -19.6861 2.00000 26 -19.6709 2.00000 27 -19.6643 2.00000 28 -19.6348 2.00000 29 -19.6251 2.00000 30 -19.6231 2.00000 31 -19.5813 2.00000 32 -19.5714 2.00000 33 -19.5520 2.00000 34 -19.5503 2.00000 35 -19.5414 2.00000 36 -19.5043 2.00000 37 -19.3624 2.00000 38 -19.3494 2.00000 39 -19.3205 2.00000 40 -19.3038 2.00000 41 -19.3007 2.00000 42 -19.2994 2.00000 43 -19.2472 2.00000 44 -19.2467 2.00000 45 -19.2426 2.00000 46 -19.2366 2.00000 47 -19.1959 2.00000 48 -19.1848 2.00000 49 -19.1498 2.00000 50 -19.1485 2.00000 51 -18.8994 2.00000 52 -18.8576 2.00000 53 -18.8354 2.00000 54 -18.8205 2.00000 55 -18.8110 2.00000 56 -18.7931 2.00000 57 -18.7713 2.00000 58 -18.7690 2.00000 59 -18.7355 2.00000 60 -18.7233 2.00000 61 -18.6831 2.00000 62 -18.6668 2.00000 63 -13.4393 2.00000 64 -13.4369 2.00000 65 -13.1349 2.00000 66 -13.1313 2.00000 67 -12.8877 2.00000 68 -12.8855 2.00000 69 -12.7474 2.00000 70 -12.7439 2.00000 71 -11.6116 2.00000 72 -11.6101 2.00000 73 -11.5872 2.00000 74 -11.5866 2.00000 75 -11.5500 2.00000 76 -11.5497 2.00000 77 -11.1615 2.00000 78 -11.1544 2.00000 79 -11.1414 2.00000 80 -11.1337 2.00000 81 -11.1195 2.00000 82 -11.1179 2.00000 83 -11.1093 2.00000 84 -11.1017 2.00000 85 -11.0913 2.00000 86 -11.0842 2.00000 87 -11.0686 2.00000 88 -11.0649 2.00000 89 -11.0434 2.00000 90 -11.0407 2.00000 91 -11.0388 2.00000 92 -11.0365 2.00000 93 -11.0279 2.00000 94 -11.0265 2.00000 95 -9.5820 2.00000 96 -9.4053 2.00000 97 -9.3484 2.00000 98 -9.1853 2.00000 99 -8.9412 2.00000 100 -8.7766 2.00000 101 -8.7758 2.00000 102 -8.5559 2.00000 103 -8.0632 2.00000 104 -7.9838 2.00000 105 -7.7985 2.00000 106 -7.7874 2.00000 107 -7.7196 2.00000 108 -7.7012 2.00000 109 -7.6923 2.00000 110 -7.6605 2.00000 111 -7.6091 2.00000 112 -7.5404 2.00000 113 -7.4978 2.00000 114 -7.4944 2.00000 115 -7.4739 2.00000 116 -7.4702 2.00000 117 -7.4216 2.00000 118 -7.3922 2.00000 119 -7.3516 2.00000 120 -7.3411 2.00000 121 -7.2696 2.00000 122 -7.2298 2.00000 123 -7.2047 2.00000 124 -7.1328 2.00000 125 -7.0688 2.00000 126 -7.0075 2.00000 127 -6.9474 2.00000 128 -6.9072 2.00000 129 -6.8627 2.00000 130 -6.7391 2.00000 131 -6.6594 2.00000 132 -6.6542 2.00000 133 -6.6463 2.00000 134 -6.5859 2.00000 135 -6.5779 2.00000 136 -6.5481 2.00000 137 -6.4149 2.00000 138 -6.3698 2.00000 139 -6.2660 2.00000 140 -6.2505 2.00000 141 -6.2426 2.00000 142 -6.1168 2.00000 143 -6.1090 2.00000 144 -6.0997 2.00000 145 -5.9108 2.00000 146 -5.8666 2.00000 147 -5.6902 2.00000 148 -5.6782 2.00000 149 -5.4495 2.00000 150 -5.3526 2.00000 151 -5.2692 2.00000 152 -5.1852 2.00000 153 -5.0247 2.00000 154 -4.9433 2.00000 155 -4.8708 2.00000 156 -4.7914 2.00000 157 -4.7294 2.00000 158 -4.7230 2.00000 159 -4.7068 2.00000 160 -4.6988 2.00000 161 -4.6494 2.00000 162 -4.5646 2.00000 163 -4.5497 2.00000 164 -4.4277 2.00000 165 -4.3636 2.00000 166 -4.3551 2.00000 167 -4.1593 2.00000 168 -4.1217 2.00000 169 -3.9234 2.00000 170 -3.7948 2.00000 171 -3.7799 2.00000 172 -3.7685 2.00000 173 -3.7055 2.00000 174 -3.6796 2.00000 175 -3.5763 2.00000 176 -3.5628 2.00000 177 -3.4889 2.00000 178 -3.4766 2.00000 179 -3.4299 2.00000 180 -3.4146 2.00000 181 -3.3416 2.00000 182 -3.2936 2.00000 183 -3.2471 2.00000 184 -3.2401 2.00000 185 -3.2127 2.00000 186 -3.1811 2.00000 187 -3.1776 2.00000 188 -3.1546 2.00000 189 -3.1069 2.00000 190 -3.1015 2.00000 191 -3.0595 2.00000 192 -3.0552 2.00000 193 -2.9604 2.00000 194 -2.9257 2.00000 195 -2.8815 2.00000 196 -2.8440 2.00000 197 -2.8161 2.00000 198 -2.7808 2.00000 199 -2.7758 2.00000 200 -2.7671 2.00000 201 -2.7219 2.00000 202 -2.6920 2.00000 203 -2.5539 2.00000 204 -2.5220 2.00000 205 -2.4999 2.00000 206 -2.4848 2.00000 207 -2.4793 2.00000 208 -2.4424 2.00000 209 -2.3939 2.00000 210 -2.3584 2.00000 211 -2.3485 2.00000 212 -2.2909 2.00000 213 -2.2486 2.00000 214 -2.2484 2.00000 215 -2.2464 2.00000 216 -2.2172 2.00000 217 -2.1320 2.00000 218 -2.1301 2.00000 219 -1.9947 2.00000 220 -1.9778 2.00000 221 -1.9387 2.00000 222 -1.8658 2.00000 223 -1.8315 2.00000 224 -1.8272 2.00000 225 -1.8182 2.00000 226 -1.7787 2.00000 227 -1.7201 2.00000 228 -1.6752 2.00000 229 -1.6366 2.00000 230 -1.6190 2.00000 231 -1.5815 2.00000 232 -1.5511 2.00000 233 -1.5476 2.00000 234 -1.4727 2.00000 235 -1.4428 2.00000 236 -1.4346 2.00000 237 -1.3950 2.00000 238 -1.3901 2.00000 239 -1.3667 2.00000 240 -1.3396 2.00000 241 -1.3372 2.00000 242 -1.3220 2.00000 243 -1.3113 2.00000 244 -1.2612 2.00000 245 -1.2430 2.00000 246 -1.2229 2.00000 247 -1.2017 2.00000 248 -1.1916 2.00000 249 -1.1547 2.00000 250 -1.1409 2.00000 251 -1.0967 2.00000 252 -1.0684 2.00000 253 -1.0602 2.00000 254 -1.0394 2.00000 255 -1.0246 2.00000 256 -0.9901 2.00000 257 -0.9652 2.00000 258 -0.9597 2.00000 259 -0.9547 2.00000 260 -0.9203 2.00000 261 -0.9163 2.00000 262 -0.8939 2.00000 263 -0.8696 2.00000 264 -0.8518 2.00000 265 -0.8043 2.00000 266 -0.7892 2.00000 267 -0.7666 2.00000 268 -0.7224 2.00000 269 -0.6789 2.00000 270 -0.6775 2.00000 271 -0.6430 2.00000 272 -0.6325 2.00000 273 -0.6285 2.00000 274 -0.6125 2.00000 275 -0.5661 2.00000 276 -0.5533 2.00000 277 -0.4964 2.00000 278 -0.4340 2.00000 279 -0.3672 2.00000 280 -0.3161 2.00000 281 5.2326 0.00000 282 5.3642 0.00000 283 5.3881 0.00000 284 6.0263 0.00000 285 6.4710 0.00000 286 6.6241 0.00000 287 6.8210 0.00000 288 6.8226 0.00000 289 7.0044 0.00000 290 7.0953 0.00000 291 7.1300 0.00000 292 7.1492 0.00000 293 7.1881 0.00000 294 7.3558 0.00000 295 7.3566 0.00000 296 7.3696 0.00000 297 7.3874 0.00000 298 7.4525 0.00000 299 7.5874 0.00000 300 7.5958 0.00000 301 7.6404 0.00000 302 7.6816 0.00000 303 7.7063 0.00000 304 7.7242 0.00000 305 7.7819 0.00000 306 7.8101 0.00000 307 7.8432 0.00000 308 7.8536 0.00000 309 7.8965 0.00000 310 7.9010 0.00000 311 7.9481 0.00000 312 7.9625 0.00000 313 8.0304 0.00000 314 8.0352 0.00000 315 8.1204 0.00000 316 8.1269 0.00000 317 8.1735 0.00000 318 8.1868 0.00000 319 8.2179 0.00000 320 8.2194 0.00000 321 8.2342 0.00000 322 8.2673 0.00000 323 8.3840 0.00000 324 8.3909 0.00000 325 8.4165 0.00000 326 8.4370 0.00000 327 8.4688 0.00000 328 8.4991 0.00000 329 8.5129 0.00000 330 8.5409 0.00000 331 8.5664 0.00000 332 8.6343 0.00000 333 8.6985 0.00000 334 8.7420 0.00000 335 8.7421 0.00000 336 8.7652 0.00000 337 8.7811 0.00000 338 8.8208 0.00000 339 8.8264 0.00000 340 8.8408 0.00000 341 8.8490 0.00000 342 8.9246 0.00000 343 8.9485 0.00000 344 9.0340 0.00000 345 9.0597 0.00000 346 9.0621 0.00000 347 9.0685 0.00000 348 9.1198 0.00000 349 9.1481 0.00000 350 9.2076 0.00000 351 9.3042 0.00000 352 9.3074 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0878 2.00000 2 -28.0878 2.00000 3 -27.6022 2.00000 4 -27.6020 2.00000 5 -27.5472 2.00000 6 -27.5471 2.00000 7 -27.5404 2.00000 8 -27.5404 2.00000 9 -23.5682 2.00000 10 -23.5582 2.00000 11 -23.4936 2.00000 12 -23.4901 2.00000 13 -23.0409 2.00000 14 -23.0359 2.00000 15 -22.9837 2.00000 16 -22.9792 2.00000 17 -19.9318 2.00000 18 -19.9103 2.00000 19 -19.8353 2.00000 20 -19.8295 2.00000 21 -19.7953 2.00000 22 -19.7914 2.00000 23 -19.7707 2.00000 24 -19.7144 2.00000 25 -19.6869 2.00000 26 -19.6751 2.00000 27 -19.6562 2.00000 28 -19.6426 2.00000 29 -19.6251 2.00000 30 -19.6168 2.00000 31 -19.5799 2.00000 32 -19.5695 2.00000 33 -19.5651 2.00000 34 -19.5497 2.00000 35 -19.5454 2.00000 36 -19.4904 2.00000 37 -19.3647 2.00000 38 -19.3464 2.00000 39 -19.3134 2.00000 40 -19.3098 2.00000 41 -19.2996 2.00000 42 -19.2988 2.00000 43 -19.2521 2.00000 44 -19.2442 2.00000 45 -19.2401 2.00000 46 -19.2230 2.00000 47 -19.1932 2.00000 48 -19.1888 2.00000 49 -19.1668 2.00000 50 -19.1451 2.00000 51 -18.8998 2.00000 52 -18.8571 2.00000 53 -18.8368 2.00000 54 -18.8215 2.00000 55 -18.8121 2.00000 56 -18.7945 2.00000 57 -18.7724 2.00000 58 -18.7711 2.00000 59 -18.7351 2.00000 60 -18.7222 2.00000 61 -18.6820 2.00000 62 -18.6669 2.00000 63 -13.4443 2.00000 64 -13.4442 2.00000 65 -13.1249 2.00000 66 -13.1214 2.00000 67 -12.8897 2.00000 68 -12.8863 2.00000 69 -12.7475 2.00000 70 -12.7432 2.00000 71 -11.6114 2.00000 72 -11.6110 2.00000 73 -11.5880 2.00000 74 -11.5862 2.00000 75 -11.5513 2.00000 76 -11.5507 2.00000 77 -11.1627 2.00000 78 -11.1550 2.00000 79 -11.1417 2.00000 80 -11.1346 2.00000 81 -11.1199 2.00000 82 -11.1163 2.00000 83 -11.1103 2.00000 84 -11.1015 2.00000 85 -11.0906 2.00000 86 -11.0845 2.00000 87 -11.0684 2.00000 88 -11.0656 2.00000 89 -11.0417 2.00000 90 -11.0411 2.00000 91 -11.0398 2.00000 92 -11.0371 2.00000 93 -11.0282 2.00000 94 -11.0267 2.00000 95 -9.5622 2.00000 96 -9.3696 2.00000 97 -9.3257 2.00000 98 -9.1458 2.00000 99 -8.9972 2.00000 100 -8.7962 2.00000 101 -8.7895 2.00000 102 -8.6444 2.00000 103 -8.0362 2.00000 104 -7.9915 2.00000 105 -7.8221 2.00000 106 -7.7486 2.00000 107 -7.7444 2.00000 108 -7.7314 2.00000 109 -7.6905 2.00000 110 -7.6798 2.00000 111 -7.5697 2.00000 112 -7.5496 2.00000 113 -7.5272 2.00000 114 -7.5235 2.00000 115 -7.4682 2.00000 116 -7.4405 2.00000 117 -7.4348 2.00000 118 -7.3873 2.00000 119 -7.3421 2.00000 120 -7.3134 2.00000 121 -7.2929 2.00000 122 -7.2538 2.00000 123 -7.1423 2.00000 124 -7.1286 2.00000 125 -7.0520 2.00000 126 -6.9659 2.00000 127 -6.9597 2.00000 128 -6.9458 2.00000 129 -6.7700 2.00000 130 -6.7547 2.00000 131 -6.6765 2.00000 132 -6.6493 2.00000 133 -6.6416 2.00000 134 -6.6038 2.00000 135 -6.5895 2.00000 136 -6.5065 2.00000 137 -6.4488 2.00000 138 -6.3275 2.00000 139 -6.2716 2.00000 140 -6.2606 2.00000 141 -6.2282 2.00000 142 -6.1627 2.00000 143 -6.1415 2.00000 144 -6.0697 2.00000 145 -5.8977 2.00000 146 -5.8812 2.00000 147 -5.7152 2.00000 148 -5.6574 2.00000 149 -5.4298 2.00000 150 -5.3654 2.00000 151 -5.1875 2.00000 152 -5.1820 2.00000 153 -5.0419 2.00000 154 -4.9573 2.00000 155 -4.9312 2.00000 156 -4.7965 2.00000 157 -4.7821 2.00000 158 -4.7777 2.00000 159 -4.6735 2.00000 160 -4.6617 2.00000 161 -4.6132 2.00000 162 -4.5892 2.00000 163 -4.5194 2.00000 164 -4.4257 2.00000 165 -4.3311 2.00000 166 -4.2912 2.00000 167 -4.2312 2.00000 168 -4.2006 2.00000 169 -3.8770 2.00000 170 -3.8687 2.00000 171 -3.8125 2.00000 172 -3.7615 2.00000 173 -3.6706 2.00000 174 -3.6611 2.00000 175 -3.5939 2.00000 176 -3.5431 2.00000 177 -3.4093 2.00000 178 -3.3695 2.00000 179 -3.3342 2.00000 180 -3.3197 2.00000 181 -3.2819 2.00000 182 -3.2708 2.00000 183 -3.2505 2.00000 184 -3.2317 2.00000 185 -3.2075 2.00000 186 -3.1903 2.00000 187 -3.1736 2.00000 188 -3.1707 2.00000 189 -3.1498 2.00000 190 -3.1361 2.00000 191 -3.0602 2.00000 192 -3.0582 2.00000 193 -3.0188 2.00000 194 -3.0152 2.00000 195 -2.8886 2.00000 196 -2.8534 2.00000 197 -2.8531 2.00000 198 -2.8319 2.00000 199 -2.8169 2.00000 200 -2.7596 2.00000 201 -2.7196 2.00000 202 -2.6827 2.00000 203 -2.5713 2.00000 204 -2.5669 2.00000 205 -2.5659 2.00000 206 -2.5541 2.00000 207 -2.4815 2.00000 208 -2.4811 2.00000 209 -2.3638 2.00000 210 -2.3357 2.00000 211 -2.2814 2.00000 212 -2.2749 2.00000 213 -2.2726 2.00000 214 -2.2464 2.00000 215 -2.2210 2.00000 216 -2.2207 2.00000 217 -2.1751 2.00000 218 -2.0814 2.00000 219 -1.9853 2.00000 220 -1.9575 2.00000 221 -1.8664 2.00000 222 -1.8587 2.00000 223 -1.8077 2.00000 224 -1.7926 2.00000 225 -1.7846 2.00000 226 -1.7528 2.00000 227 -1.7501 2.00000 228 -1.6820 2.00000 229 -1.6232 2.00000 230 -1.6068 2.00000 231 -1.5646 2.00000 232 -1.5477 2.00000 233 -1.5451 2.00000 234 -1.5116 2.00000 235 -1.4624 2.00000 236 -1.4620 2.00000 237 -1.4224 2.00000 238 -1.3671 2.00000 239 -1.3641 2.00000 240 -1.3299 2.00000 241 -1.3158 2.00000 242 -1.3044 2.00000 243 -1.2703 2.00000 244 -1.2657 2.00000 245 -1.2644 2.00000 246 -1.2276 2.00000 247 -1.2232 2.00000 248 -1.1985 2.00000 249 -1.1452 2.00000 250 -1.1226 2.00000 251 -1.0944 2.00000 252 -1.0708 2.00000 253 -1.0579 2.00000 254 -1.0562 2.00000 255 -1.0408 2.00000 256 -1.0046 2.00000 257 -0.9866 2.00000 258 -0.9736 2.00000 259 -0.9723 2.00000 260 -0.9662 2.00000 261 -0.8872 2.00000 262 -0.8857 2.00000 263 -0.8852 2.00000 264 -0.8768 2.00000 265 -0.8246 2.00000 266 -0.8205 2.00000 267 -0.7712 2.00000 268 -0.7290 2.00000 269 -0.7186 2.00000 270 -0.6585 2.00000 271 -0.6552 2.00000 272 -0.6373 2.00000 273 -0.6178 2.00000 274 -0.6029 2.00000 275 -0.5706 2.00000 276 -0.5433 2.00000 277 -0.4646 2.00000 278 -0.4555 2.00000 279 -0.3628 2.00000 280 -0.3186 2.00000 281 5.1927 0.00000 282 5.4514 0.00000 283 6.1963 0.00000 284 6.2219 0.00000 285 6.3133 0.00000 286 6.3403 0.00000 287 6.6838 0.00000 288 6.7005 0.00000 289 6.8150 0.00000 290 6.8241 0.00000 291 7.0328 0.00000 292 7.0898 0.00000 293 7.1688 0.00000 294 7.1932 0.00000 295 7.1942 0.00000 296 7.2854 0.00000 297 7.2926 0.00000 298 7.3830 0.00000 299 7.5296 0.00000 300 7.5977 0.00000 301 7.6354 0.00000 302 7.6543 0.00000 303 7.6844 0.00000 304 7.7401 0.00000 305 7.7835 0.00000 306 7.8738 0.00000 307 7.9017 0.00000 308 7.9283 0.00000 309 7.9422 0.00000 310 7.9836 0.00000 311 8.0033 0.00000 312 8.0691 0.00000 313 8.0717 0.00000 314 8.0939 0.00000 315 8.1096 0.00000 316 8.1162 0.00000 317 8.1909 0.00000 318 8.1926 0.00000 319 8.2444 0.00000 320 8.2605 0.00000 321 8.2764 0.00000 322 8.2952 0.00000 323 8.3225 0.00000 324 8.3675 0.00000 325 8.4667 0.00000 326 8.4772 0.00000 327 8.5399 0.00000 328 8.5549 0.00000 329 8.5841 0.00000 330 8.6099 0.00000 331 8.6299 0.00000 332 8.6918 0.00000 333 8.7051 0.00000 334 8.7442 0.00000 335 8.7532 0.00000 336 8.7546 0.00000 337 8.8427 0.00000 338 8.8931 0.00000 339 8.9216 0.00000 340 8.9526 0.00000 341 8.9853 0.00000 342 8.9935 0.00000 343 9.0169 0.00000 344 9.0256 0.00000 345 9.0378 0.00000 346 9.1208 0.00000 347 9.1409 0.00000 348 9.1680 0.00000 349 9.1759 0.00000 350 9.2107 0.00000 351 9.2214 0.00000 352 9.2676 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0878 2.00000 2 -28.0878 2.00000 3 -27.6021 2.00000 4 -27.6021 2.00000 5 -27.5471 2.00000 6 -27.5471 2.00000 7 -27.5404 2.00000 8 -27.5404 2.00000 9 -23.5675 2.00000 10 -23.5591 2.00000 11 -23.4945 2.00000 12 -23.4892 2.00000 13 -23.0416 2.00000 14 -23.0353 2.00000 15 -22.9832 2.00000 16 -22.9798 2.00000 17 -19.9278 2.00000 18 -19.9151 2.00000 19 -19.8331 2.00000 20 -19.8289 2.00000 21 -19.7963 2.00000 22 -19.7958 2.00000 23 -19.7643 2.00000 24 -19.7251 2.00000 25 -19.6820 2.00000 26 -19.6708 2.00000 27 -19.6541 2.00000 28 -19.6447 2.00000 29 -19.6232 2.00000 30 -19.6211 2.00000 31 -19.5876 2.00000 32 -19.5676 2.00000 33 -19.5582 2.00000 34 -19.5504 2.00000 35 -19.5475 2.00000 36 -19.4905 2.00000 37 -19.3629 2.00000 38 -19.3476 2.00000 39 -19.3157 2.00000 40 -19.3055 2.00000 41 -19.3020 2.00000 42 -19.2983 2.00000 43 -19.2478 2.00000 44 -19.2463 2.00000 45 -19.2430 2.00000 46 -19.2265 2.00000 47 -19.1921 2.00000 48 -19.1866 2.00000 49 -19.1624 2.00000 50 -19.1494 2.00000 51 -18.9003 2.00000 52 -18.8571 2.00000 53 -18.8369 2.00000 54 -18.8219 2.00000 55 -18.8123 2.00000 56 -18.7938 2.00000 57 -18.7720 2.00000 58 -18.7711 2.00000 59 -18.7352 2.00000 60 -18.7226 2.00000 61 -18.6824 2.00000 62 -18.6668 2.00000 63 -13.4449 2.00000 64 -13.4436 2.00000 65 -13.1249 2.00000 66 -13.1212 2.00000 67 -12.8883 2.00000 68 -12.8878 2.00000 69 -12.7454 2.00000 70 -12.7452 2.00000 71 -11.6117 2.00000 72 -11.6112 2.00000 73 -11.5876 2.00000 74 -11.5867 2.00000 75 -11.5511 2.00000 76 -11.5509 2.00000 77 -11.1597 2.00000 78 -11.1595 2.00000 79 -11.1388 2.00000 80 -11.1384 2.00000 81 -11.1137 2.00000 82 -11.1130 2.00000 83 -11.1117 2.00000 84 -11.1106 2.00000 85 -11.0860 2.00000 86 -11.0857 2.00000 87 -11.0675 2.00000 88 -11.0672 2.00000 89 -11.0410 2.00000 90 -11.0408 2.00000 91 -11.0393 2.00000 92 -11.0392 2.00000 93 -11.0274 2.00000 94 -11.0272 2.00000 95 -9.5617 2.00000 96 -9.3699 2.00000 97 -9.3260 2.00000 98 -9.1473 2.00000 99 -8.9876 2.00000 100 -8.8070 2.00000 101 -8.7905 2.00000 102 -8.6409 2.00000 103 -8.0195 2.00000 104 -8.0040 2.00000 105 -7.8182 2.00000 106 -7.7625 2.00000 107 -7.7476 2.00000 108 -7.7122 2.00000 109 -7.6813 2.00000 110 -7.6397 2.00000 111 -7.6303 2.00000 112 -7.5794 2.00000 113 -7.5321 2.00000 114 -7.5177 2.00000 115 -7.4679 2.00000 116 -7.4253 2.00000 117 -7.4241 2.00000 118 -7.3852 2.00000 119 -7.3384 2.00000 120 -7.3270 2.00000 121 -7.2840 2.00000 122 -7.2442 2.00000 123 -7.1476 2.00000 124 -7.1220 2.00000 125 -7.0749 2.00000 126 -6.9519 2.00000 127 -6.9427 2.00000 128 -6.9278 2.00000 129 -6.8163 2.00000 130 -6.7556 2.00000 131 -6.7038 2.00000 132 -6.6608 2.00000 133 -6.6327 2.00000 134 -6.5835 2.00000 135 -6.5757 2.00000 136 -6.5161 2.00000 137 -6.4293 2.00000 138 -6.2992 2.00000 139 -6.2971 2.00000 140 -6.2562 2.00000 141 -6.2339 2.00000 142 -6.1577 2.00000 143 -6.1544 2.00000 144 -6.0693 2.00000 145 -5.8991 2.00000 146 -5.8803 2.00000 147 -5.6957 2.00000 148 -5.6781 2.00000 149 -5.4003 2.00000 150 -5.3749 2.00000 151 -5.2140 2.00000 152 -5.1863 2.00000 153 -5.0163 2.00000 154 -5.0051 2.00000 155 -4.8622 2.00000 156 -4.8235 2.00000 157 -4.7684 2.00000 158 -4.7280 2.00000 159 -4.7274 2.00000 160 -4.6763 2.00000 161 -4.6104 2.00000 162 -4.5851 2.00000 163 -4.4871 2.00000 164 -4.4734 2.00000 165 -4.3303 2.00000 166 -4.2967 2.00000 167 -4.2389 2.00000 168 -4.1946 2.00000 169 -3.8862 2.00000 170 -3.8654 2.00000 171 -3.8159 2.00000 172 -3.7530 2.00000 173 -3.6670 2.00000 174 -3.6620 2.00000 175 -3.5868 2.00000 176 -3.5338 2.00000 177 -3.3978 2.00000 178 -3.3946 2.00000 179 -3.3288 2.00000 180 -3.3245 2.00000 181 -3.3036 2.00000 182 -3.2730 2.00000 183 -3.2546 2.00000 184 -3.2280 2.00000 185 -3.2278 2.00000 186 -3.1794 2.00000 187 -3.1686 2.00000 188 -3.1479 2.00000 189 -3.1230 2.00000 190 -3.1220 2.00000 191 -3.0818 2.00000 192 -3.0374 2.00000 193 -3.0266 2.00000 194 -3.0161 2.00000 195 -2.8900 2.00000 196 -2.8472 2.00000 197 -2.8243 2.00000 198 -2.8237 2.00000 199 -2.7949 2.00000 200 -2.7848 2.00000 201 -2.7265 2.00000 202 -2.7208 2.00000 203 -2.5768 2.00000 204 -2.5736 2.00000 205 -2.5630 2.00000 206 -2.5563 2.00000 207 -2.4812 2.00000 208 -2.4775 2.00000 209 -2.3373 2.00000 210 -2.3092 2.00000 211 -2.2991 2.00000 212 -2.2959 2.00000 213 -2.2620 2.00000 214 -2.2393 2.00000 215 -2.2340 2.00000 216 -2.2304 2.00000 217 -2.1710 2.00000 218 -2.0989 2.00000 219 -1.9932 2.00000 220 -1.9571 2.00000 221 -1.8739 2.00000 222 -1.8390 2.00000 223 -1.8274 2.00000 224 -1.7998 2.00000 225 -1.7796 2.00000 226 -1.7523 2.00000 227 -1.7387 2.00000 228 -1.7018 2.00000 229 -1.6264 2.00000 230 -1.6157 2.00000 231 -1.5620 2.00000 232 -1.5491 2.00000 233 -1.5149 2.00000 234 -1.4996 2.00000 235 -1.4702 2.00000 236 -1.4502 2.00000 237 -1.4232 2.00000 238 -1.3745 2.00000 239 -1.3541 2.00000 240 -1.3410 2.00000 241 -1.3317 2.00000 242 -1.2893 2.00000 243 -1.2692 2.00000 244 -1.2652 2.00000 245 -1.2606 2.00000 246 -1.2379 2.00000 247 -1.2104 2.00000 248 -1.1840 2.00000 249 -1.1838 2.00000 250 -1.1104 2.00000 251 -1.1016 2.00000 252 -1.0936 2.00000 253 -1.0475 2.00000 254 -1.0425 2.00000 255 -1.0383 2.00000 256 -1.0171 2.00000 257 -0.9988 2.00000 258 -0.9605 2.00000 259 -0.9590 2.00000 260 -0.9369 2.00000 261 -0.9097 2.00000 262 -0.8988 2.00000 263 -0.8855 2.00000 264 -0.8844 2.00000 265 -0.8013 2.00000 266 -0.7989 2.00000 267 -0.7737 2.00000 268 -0.7241 2.00000 269 -0.7141 2.00000 270 -0.6575 2.00000 271 -0.6568 2.00000 272 -0.6367 2.00000 273 -0.6286 2.00000 274 -0.6176 2.00000 275 -0.5622 2.00000 276 -0.5571 2.00000 277 -0.5132 2.00000 278 -0.3848 2.00000 279 -0.3676 2.00000 280 -0.3452 2.00000 281 5.3830 0.00000 282 5.6443 0.00000 283 5.7562 0.00000 284 5.8893 0.00000 285 6.4178 0.00000 286 6.4560 0.00000 287 6.5937 0.00000 288 6.6380 0.00000 289 6.8552 0.00000 290 6.9184 0.00000 291 7.0545 0.00000 292 7.1268 0.00000 293 7.1899 0.00000 294 7.2132 0.00000 295 7.2514 0.00000 296 7.3643 0.00000 297 7.4082 0.00000 298 7.4752 0.00000 299 7.4963 0.00000 300 7.5773 0.00000 301 7.6020 0.00000 302 7.6612 0.00000 303 7.7128 0.00000 304 7.7707 0.00000 305 7.8413 0.00000 306 7.8576 0.00000 307 7.8701 0.00000 308 7.8815 0.00000 309 7.9337 0.00000 310 7.9470 0.00000 311 7.9678 0.00000 312 7.9737 0.00000 313 8.0694 0.00000 314 8.0772 0.00000 315 8.1083 0.00000 316 8.1133 0.00000 317 8.1419 0.00000 318 8.1514 0.00000 319 8.2533 0.00000 320 8.2770 0.00000 321 8.3421 0.00000 322 8.3572 0.00000 323 8.3824 0.00000 324 8.3830 0.00000 325 8.4015 0.00000 326 8.4677 0.00000 327 8.5109 0.00000 328 8.5322 0.00000 329 8.5835 0.00000 330 8.5911 0.00000 331 8.6152 0.00000 332 8.6274 0.00000 333 8.6825 0.00000 334 8.7184 0.00000 335 8.7294 0.00000 336 8.7638 0.00000 337 8.8371 0.00000 338 8.8469 0.00000 339 8.9286 0.00000 340 8.9451 0.00000 341 8.9629 0.00000 342 9.0105 0.00000 343 9.0263 0.00000 344 9.0342 0.00000 345 9.0880 0.00000 346 9.1081 0.00000 347 9.1276 0.00000 348 9.1366 0.00000 349 9.2203 0.00000 350 9.2225 0.00000 351 9.2480 0.00000 352 9.2878 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0878 2.00000 2 -28.0878 2.00000 3 -27.6022 2.00000 4 -27.6020 2.00000 5 -27.5472 2.00000 6 -27.5471 2.00000 7 -27.5404 2.00000 8 -27.5404 2.00000 9 -23.5667 2.00000 10 -23.5598 2.00000 11 -23.4954 2.00000 12 -23.4884 2.00000 13 -23.0421 2.00000 14 -23.0347 2.00000 15 -22.9826 2.00000 16 -22.9805 2.00000 17 -19.9335 2.00000 18 -19.9076 2.00000 19 -19.8326 2.00000 20 -19.8289 2.00000 21 -19.8024 2.00000 22 -19.7922 2.00000 23 -19.7584 2.00000 24 -19.7349 2.00000 25 -19.6801 2.00000 26 -19.6617 2.00000 27 -19.6543 2.00000 28 -19.6526 2.00000 29 -19.6235 2.00000 30 -19.6221 2.00000 31 -19.5857 2.00000 32 -19.5661 2.00000 33 -19.5564 2.00000 34 -19.5512 2.00000 35 -19.5502 2.00000 36 -19.4904 2.00000 37 -19.3598 2.00000 38 -19.3488 2.00000 39 -19.3199 2.00000 40 -19.3038 2.00000 41 -19.2998 2.00000 42 -19.2989 2.00000 43 -19.2491 2.00000 44 -19.2448 2.00000 45 -19.2400 2.00000 46 -19.2333 2.00000 47 -19.1941 2.00000 48 -19.1789 2.00000 49 -19.1602 2.00000 50 -19.1542 2.00000 51 -18.8997 2.00000 52 -18.8581 2.00000 53 -18.8369 2.00000 54 -18.8225 2.00000 55 -18.8124 2.00000 56 -18.7931 2.00000 57 -18.7716 2.00000 58 -18.7709 2.00000 59 -18.7350 2.00000 60 -18.7229 2.00000 61 -18.6828 2.00000 62 -18.6667 2.00000 63 -13.4457 2.00000 64 -13.4429 2.00000 65 -13.1250 2.00000 66 -13.1210 2.00000 67 -12.8893 2.00000 68 -12.8867 2.00000 69 -12.7475 2.00000 70 -12.7430 2.00000 71 -11.6120 2.00000 72 -11.6112 2.00000 73 -11.5889 2.00000 74 -11.5854 2.00000 75 -11.5512 2.00000 76 -11.5508 2.00000 77 -11.1625 2.00000 78 -11.1553 2.00000 79 -11.1421 2.00000 80 -11.1341 2.00000 81 -11.1193 2.00000 82 -11.1173 2.00000 83 -11.1096 2.00000 84 -11.1029 2.00000 85 -11.0915 2.00000 86 -11.0841 2.00000 87 -11.0686 2.00000 88 -11.0651 2.00000 89 -11.0421 2.00000 90 -11.0420 2.00000 91 -11.0394 2.00000 92 -11.0367 2.00000 93 -11.0281 2.00000 94 -11.0264 2.00000 95 -9.5580 2.00000 96 -9.3739 2.00000 97 -9.3254 2.00000 98 -9.1490 2.00000 99 -8.9809 2.00000 100 -8.8085 2.00000 101 -8.7998 2.00000 102 -8.6358 2.00000 103 -8.0318 2.00000 104 -7.9722 2.00000 105 -7.8189 2.00000 106 -7.7942 2.00000 107 -7.7461 2.00000 108 -7.7037 2.00000 109 -7.6789 2.00000 110 -7.6692 2.00000 111 -7.5975 2.00000 112 -7.5554 2.00000 113 -7.5460 2.00000 114 -7.5008 2.00000 115 -7.4682 2.00000 116 -7.4419 2.00000 117 -7.4212 2.00000 118 -7.4071 2.00000 119 -7.3478 2.00000 120 -7.3208 2.00000 121 -7.2965 2.00000 122 -7.2105 2.00000 123 -7.1714 2.00000 124 -7.1293 2.00000 125 -7.0467 2.00000 126 -6.9456 2.00000 127 -6.9347 2.00000 128 -6.9319 2.00000 129 -6.8363 2.00000 130 -6.7630 2.00000 131 -6.6938 2.00000 132 -6.6637 2.00000 133 -6.6573 2.00000 134 -6.5944 2.00000 135 -6.5522 2.00000 136 -6.5084 2.00000 137 -6.4196 2.00000 138 -6.3027 2.00000 139 -6.2894 2.00000 140 -6.2585 2.00000 141 -6.2325 2.00000 142 -6.1834 2.00000 143 -6.1345 2.00000 144 -6.0679 2.00000 145 -5.9164 2.00000 146 -5.8569 2.00000 147 -5.7051 2.00000 148 -5.6829 2.00000 149 -5.4136 2.00000 150 -5.3236 2.00000 151 -5.2469 2.00000 152 -5.1821 2.00000 153 -5.0443 2.00000 154 -4.9919 2.00000 155 -4.8946 2.00000 156 -4.7829 2.00000 157 -4.7486 2.00000 158 -4.7281 2.00000 159 -4.7051 2.00000 160 -4.6950 2.00000 161 -4.6151 2.00000 162 -4.5809 2.00000 163 -4.5358 2.00000 164 -4.4545 2.00000 165 -4.3227 2.00000 166 -4.3060 2.00000 167 -4.2382 2.00000 168 -4.1982 2.00000 169 -3.8889 2.00000 170 -3.8605 2.00000 171 -3.8226 2.00000 172 -3.7489 2.00000 173 -3.6752 2.00000 174 -3.6656 2.00000 175 -3.5406 2.00000 176 -3.5283 2.00000 177 -3.4195 2.00000 178 -3.3971 2.00000 179 -3.3329 2.00000 180 -3.3055 2.00000 181 -3.2970 2.00000 182 -3.2856 2.00000 183 -3.2707 2.00000 184 -3.2294 2.00000 185 -3.2176 2.00000 186 -3.1754 2.00000 187 -3.1507 2.00000 188 -3.1366 2.00000 189 -3.1216 2.00000 190 -3.1179 2.00000 191 -3.0804 2.00000 192 -3.0653 2.00000 193 -3.0546 2.00000 194 -3.0116 2.00000 195 -2.8883 2.00000 196 -2.8766 2.00000 197 -2.8336 2.00000 198 -2.7828 2.00000 199 -2.7776 2.00000 200 -2.7687 2.00000 201 -2.7280 2.00000 202 -2.7235 2.00000 203 -2.5889 2.00000 204 -2.5777 2.00000 205 -2.5605 2.00000 206 -2.5518 2.00000 207 -2.4698 2.00000 208 -2.4694 2.00000 209 -2.3816 2.00000 210 -2.3022 2.00000 211 -2.3011 2.00000 212 -2.2713 2.00000 213 -2.2567 2.00000 214 -2.2552 2.00000 215 -2.2482 2.00000 216 -2.2105 2.00000 217 -2.1543 2.00000 218 -2.1148 2.00000 219 -2.0006 2.00000 220 -1.9566 2.00000 221 -1.8778 2.00000 222 -1.8351 2.00000 223 -1.8344 2.00000 224 -1.8213 2.00000 225 -1.7708 2.00000 226 -1.7551 2.00000 227 -1.7318 2.00000 228 -1.7203 2.00000 229 -1.6211 2.00000 230 -1.5928 2.00000 231 -1.5642 2.00000 232 -1.5609 2.00000 233 -1.5200 2.00000 234 -1.4782 2.00000 235 -1.4579 2.00000 236 -1.4293 2.00000 237 -1.4268 2.00000 238 -1.3832 2.00000 239 -1.3820 2.00000 240 -1.3354 2.00000 241 -1.3225 2.00000 242 -1.3217 2.00000 243 -1.3159 2.00000 244 -1.2885 2.00000 245 -1.2412 2.00000 246 -1.2341 2.00000 247 -1.2155 2.00000 248 -1.1652 2.00000 249 -1.1552 2.00000 250 -1.1266 2.00000 251 -1.0833 2.00000 252 -1.0672 2.00000 253 -1.0631 2.00000 254 -1.0486 2.00000 255 -1.0173 2.00000 256 -0.9912 2.00000 257 -0.9803 2.00000 258 -0.9682 2.00000 259 -0.9511 2.00000 260 -0.9416 2.00000 261 -0.9404 2.00000 262 -0.9135 2.00000 263 -0.8993 2.00000 264 -0.8794 2.00000 265 -0.8058 2.00000 266 -0.7843 2.00000 267 -0.7687 2.00000 268 -0.7213 2.00000 269 -0.6992 2.00000 270 -0.6763 2.00000 271 -0.6520 2.00000 272 -0.6398 2.00000 273 -0.6340 2.00000 274 -0.6168 2.00000 275 -0.5712 2.00000 276 -0.5491 2.00000 277 -0.5061 2.00000 278 -0.4337 2.00000 279 -0.3567 2.00000 280 -0.3173 2.00000 281 5.4854 0.00000 282 5.6771 0.00000 283 5.8955 0.00000 284 5.9032 0.00000 285 6.1243 0.00000 286 6.1963 0.00000 287 6.3959 0.00000 288 6.7770 0.00000 289 6.9396 0.00000 290 6.9656 0.00000 291 7.1636 0.00000 292 7.1967 0.00000 293 7.2005 0.00000 294 7.2117 0.00000 295 7.3204 0.00000 296 7.3540 0.00000 297 7.4097 0.00000 298 7.4499 0.00000 299 7.5733 0.00000 300 7.5952 0.00000 301 7.6476 0.00000 302 7.6735 0.00000 303 7.7177 0.00000 304 7.7512 0.00000 305 7.7873 0.00000 306 7.8248 0.00000 307 7.8746 0.00000 308 7.8807 0.00000 309 7.9083 0.00000 310 7.9419 0.00000 311 7.9842 0.00000 312 8.0267 0.00000 313 8.0333 0.00000 314 8.0901 0.00000 315 8.1182 0.00000 316 8.1289 0.00000 317 8.1332 0.00000 318 8.1769 0.00000 319 8.1985 0.00000 320 8.2764 0.00000 321 8.2877 0.00000 322 8.3084 0.00000 323 8.3108 0.00000 324 8.4042 0.00000 325 8.4131 0.00000 326 8.4326 0.00000 327 8.5049 0.00000 328 8.5323 0.00000 329 8.5700 0.00000 330 8.6624 0.00000 331 8.6700 0.00000 332 8.6755 0.00000 333 8.7142 0.00000 334 8.7309 0.00000 335 8.7488 0.00000 336 8.8213 0.00000 337 8.8306 0.00000 338 8.8573 0.00000 339 8.8814 0.00000 340 8.9422 0.00000 341 8.9446 0.00000 342 8.9831 0.00000 343 8.9906 0.00000 344 9.0403 0.00000 345 9.0632 0.00000 346 9.0973 0.00000 347 9.1313 0.00000 348 9.1863 0.00000 349 9.2332 0.00000 350 9.2366 0.00000 351 9.2569 0.00000 352 9.2626 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.129 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.129 -2.146 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.753 0.000 -0.000 -16.506 0.000 -0.000 -0.001 -0.002 0.000 -16.754 0.001 0.000 -16.507 0.001 -0.002 -0.002 -0.000 0.001 -16.755 -0.000 0.001 -16.509 -0.000 -0.000 -16.506 0.000 -0.000 -16.256 0.000 -0.000 -0.001 -0.001 0.000 -16.507 0.001 0.000 -16.257 0.001 -0.001 -0.002 -0.000 0.001 -16.509 -0.000 0.001 -16.258 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.031 0.000 0.020 0.031 0.000 0.000 -0.000 -0.001 0.001 -0.006 0.218 0.000 0.094 0.040 0.000 -0.081 -0.022 0.000 0.000 0.003 0.000 -0.002 0.000 0.000 3.354 0.000 0.000 -1.326 0.000 0.000 0.033 0.015 0.000 0.000 0.000 -0.020 0.094 0.000 3.325 0.031 0.000 -1.315 -0.020 0.000 0.000 0.036 -0.015 -0.010 -0.031 0.040 0.000 0.031 3.175 0.000 -0.020 -1.178 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 -1.326 0.000 0.000 1.310 0.000 0.000 -0.026 -0.013 0.000 0.000 0.000 0.020 -0.081 0.000 -1.315 -0.020 0.000 1.315 0.008 0.000 0.000 -0.029 0.016 0.009 0.031 -0.022 0.000 -0.020 -1.178 0.000 0.008 1.191 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 -0.000 0.003 0.000 0.036 -0.024 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.015 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.010 0.000 0.000 0.009 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2987946 Edisp (eV): -12.59850 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.27887 1157.27887 1157.27887 Ewald -5234.91129 -8182.71199 -7481.90802 0.00000 0.00000 423.20350 Hartree 5985.50354 3899.87443 4285.06260 -0.00001 0.00000 288.51095 E(xc) -2509.83727 -2513.69430 -2512.02392 0.00013 0.00002 1.20915 Local -9035.90475 -4180.74271 -5128.52715 0.00178 0.00001 -685.68221 n-local -688.27749 -695.92993 -691.25702 -0.01461 0.00049 -1.05499 augment 157.46989 168.54890 158.35657 -0.00226 0.00029 -1.06419 Kinetic 10182.57222 10361.98658 10226.51213 0.06238 -0.00047 -25.47535 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87705 -14.46488 -13.74478 -0.00000 0.00000 0.38821 ------------------------------------------------------------------------------------- Total 0.01667 0.14496 -0.25073 0.00000 0.00000 0.03506 in kB 0.01790 0.15566 -0.26923 0.00000 0.00000 0.03765 external pressure = -0.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.06 direct lattice vectors reciprocal lattice vectors 19.664593185 0.000000000 -0.073924437 0.050869894 -0.062298196 0.004542156 9.832296593 8.025914549 -0.036962219 0.000000000 0.124596393 0.000000000 -0.844412396 0.000000000 9.457000869 0.000397645 0.000000000 0.105777274 length of vectors 19.664732135 12.692152175 9.494624675 0.080557077 0.124596393 0.105778022 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.288E-05 0.542E+02 0.131E+03 -.145E-10 -.548E+02 0.736E+00 0.000E+00 0.553E+00 0.196E-02 -.114E-06 0.780E-03 0.132E+03 -.288E-05 -.542E+02 -.131E+03 0.146E-10 0.548E+02 -.736E+00 0.000E+00 -.553E+00 -.196E-02 0.114E-06 -.780E-03 -.133E+03 0.922E-06 0.517E+02 0.132E+03 0.136E-10 -.522E+02 0.112E+01 0.169E-20 0.461E+00 0.108E-02 0.823E-07 0.187E-02 0.133E+03 -.922E-06 -.517E+02 -.132E+03 -.227E-10 0.522E+02 -.112E+01 -.169E-20 -.461E+00 -.108E-02 -.823E-07 -.187E-02 -.320E+02 -.768E+02 -.637E+02 0.315E+02 0.762E+02 0.644E+02 0.395E+00 0.605E+00 -.585E+00 0.357E-02 -.850E-03 0.111E-02 0.320E+02 -.768E+02 0.637E+02 -.315E+02 0.762E+02 -.644E+02 -.395E+00 0.605E+00 0.585E+00 -.357E-02 -.850E-03 -.111E-02 0.320E+02 0.768E+02 0.637E+02 -.315E+02 -.762E+02 -.644E+02 -.395E+00 -.605E+00 0.585E+00 -.357E-02 0.850E-03 -.111E-02 -.320E+02 0.768E+02 -.637E+02 0.315E+02 -.762E+02 0.644E+02 0.395E+00 -.605E+00 -.585E+00 0.357E-02 0.850E-03 0.111E-02 -.716E-12 -.759E-14 -.201E-11 -.527E-12 0.129E-11 0.477E-12 0.000E+00 0.000E+00 -.323E-26 0.161E-12 0.331E-14 -.833E-12 0.396E-13 0.879E-13 0.351E-13 -.122E-14 -.295E-12 -.276E-13 -.132E-25 0.000E+00 0.808E-27 0.395E-12 -.247E-12 -.222E-11 -.400E-13 -.909E-13 -.544E-14 0.421E-12 0.535E-13 -.407E-12 -.404E-27 0.000E+00 0.000E+00 0.531E-12 0.328E-12 -.880E-12 -.449E-12 -.285E-12 0.188E-11 0.927E-12 0.799E-12 -.137E-12 0.404E-27 0.000E+00 0.000E+00 0.386E-12 0.953E-14 0.432E-12 -.135E+01 0.499E+01 0.756E+01 0.130E+01 -.490E+01 -.832E+01 0.652E-01 -.585E-01 0.729E+00 0.197E-03 -.116E-03 -.442E-04 0.135E+01 0.499E+01 -.756E+01 -.130E+01 -.490E+01 0.832E+01 -.652E-01 -.585E-01 -.729E+00 -.197E-03 -.116E-03 0.442E-04 0.135E+01 -.499E+01 -.756E+01 -.130E+01 0.490E+01 0.832E+01 -.652E-01 0.585E-01 -.729E+00 -.197E-03 0.116E-03 0.442E-04 -.135E+01 -.499E+01 0.756E+01 0.130E+01 0.490E+01 -.832E+01 0.652E-01 0.585E-01 0.729E+00 0.197E-03 0.116E-03 -.442E-04 -.638E+02 -.620E+01 -.135E+01 0.629E+02 0.477E+01 0.267E+01 0.875E+00 0.145E+01 -.133E+01 0.421E-02 -.614E-03 -.414E-03 0.638E+02 -.620E+01 0.135E+01 -.629E+02 0.477E+01 -.267E+01 -.875E+00 0.145E+01 0.133E+01 -.421E-02 -.614E-03 0.414E-03 0.638E+02 0.620E+01 0.135E+01 -.629E+02 -.477E+01 -.267E+01 -.875E+00 -.145E+01 0.133E+01 -.421E-02 0.614E-03 0.414E-03 -.638E+02 0.620E+01 -.135E+01 0.629E+02 -.477E+01 0.267E+01 0.875E+00 -.145E+01 -.133E+01 0.421E-02 0.614E-03 -.414E-03 0.391E+02 0.574E+01 0.738E+01 -.413E+02 -.566E+01 -.669E+01 0.215E+01 -.826E-01 -.691E+00 -.397E-02 -.136E-02 -.441E-03 -.391E+02 0.574E+01 -.738E+01 0.413E+02 -.566E+01 0.669E+01 -.215E+01 -.826E-01 0.691E+00 0.397E-02 -.136E-02 0.441E-03 -.391E+02 -.574E+01 -.738E+01 0.413E+02 0.566E+01 0.669E+01 -.215E+01 0.826E-01 0.691E+00 0.397E-02 0.136E-02 0.441E-03 0.391E+02 -.574E+01 0.738E+01 -.413E+02 0.566E+01 -.669E+01 0.215E+01 0.826E-01 -.691E+00 -.397E-02 0.136E-02 -.441E-03 0.281E+02 -.350E-05 -.574E+02 -.286E+02 0.495E-11 0.576E+02 0.493E+00 0.000E+00 -.236E+00 0.188E-02 -.710E-07 -.173E-02 -.281E+02 0.350E-05 0.574E+02 0.286E+02 -.527E-11 -.576E+02 -.493E+00 0.000E+00 0.236E+00 -.188E-02 0.710E-07 0.173E-02 0.144E+02 -.111E-05 0.825E+02 -.145E+02 0.223E-11 -.831E+02 0.109E+00 -.108E-18 0.634E+00 0.180E-02 0.112E-06 -.489E-03 -.144E+02 0.111E-05 -.825E+02 0.145E+02 -.456E-11 0.831E+02 -.109E+00 0.108E-18 -.634E+00 -.180E-02 -.112E-06 0.489E-03 0.223E+02 -.831E+02 0.316E+02 -.226E+02 0.833E+02 -.321E+02 0.280E+00 -.160E+00 0.381E+00 0.203E-02 -.132E-02 0.338E-03 -.223E+02 -.831E+02 -.316E+02 0.226E+02 0.833E+02 0.321E+02 -.280E+00 -.160E+00 -.381E+00 -.203E-02 -.132E-02 -.338E-03 -.223E+02 0.831E+02 -.316E+02 0.226E+02 -.833E+02 0.321E+02 -.280E+00 0.160E+00 -.381E+00 -.203E-02 0.132E-02 -.338E-03 0.223E+02 0.831E+02 0.316E+02 -.226E+02 -.833E+02 -.321E+02 0.280E+00 0.160E+00 0.381E+00 0.203E-02 0.132E-02 0.338E-03 0.306E+02 -.205E+03 0.102E+03 -.407E+02 0.240E+03 -.121E+03 0.102E+02 -.348E+02 0.197E+02 0.224E-02 0.379E-03 0.301E-03 -.306E+02 -.205E+03 -.102E+03 0.407E+02 0.240E+03 0.121E+03 -.102E+02 -.348E+02 -.197E+02 -.224E-02 0.379E-03 -.301E-03 -.306E+02 0.205E+03 -.102E+03 0.407E+02 -.240E+03 0.121E+03 -.102E+02 0.348E+02 -.197E+02 -.224E-02 -.379E-03 -.301E-03 0.306E+02 0.205E+03 0.102E+03 -.407E+02 -.240E+03 -.121E+03 0.102E+02 0.348E+02 0.197E+02 0.224E-02 -.379E-03 0.301E-03 -.311E+01 0.217E+03 0.126E+03 -.645E+01 -.251E+03 -.148E+03 0.959E+01 0.345E+02 0.225E+02 0.207E-02 -.168E-03 0.413E-03 0.311E+01 0.217E+03 -.126E+03 0.645E+01 -.251E+03 0.148E+03 -.959E+01 0.345E+02 -.225E+02 -.207E-02 -.168E-03 -.413E-03 0.311E+01 -.217E+03 -.126E+03 0.645E+01 0.251E+03 0.148E+03 -.959E+01 -.345E+02 -.225E+02 -.207E-02 0.168E-03 -.413E-03 -.311E+01 -.217E+03 0.126E+03 -.645E+01 0.251E+03 -.148E+03 0.959E+01 -.345E+02 0.225E+02 0.207E-02 0.168E-03 0.413E-03 0.275E+02 -.780E+01 -.250E+03 -.419E+02 0.795E+01 0.292E+03 0.144E+02 -.180E+00 -.421E+02 0.268E-02 -.218E-03 -.131E-02 -.275E+02 -.780E+01 0.250E+03 0.419E+02 0.795E+01 -.292E+03 -.144E+02 -.180E+00 0.421E+02 -.268E-02 -.218E-03 0.131E-02 -.275E+02 0.780E+01 0.250E+03 0.419E+02 -.795E+01 -.292E+03 -.144E+02 0.180E+00 0.421E+02 -.268E-02 0.218E-03 0.131E-02 0.275E+02 0.780E+01 -.250E+03 -.419E+02 -.795E+01 0.292E+03 0.144E+02 0.180E+00 -.421E+02 0.268E-02 0.218E-03 -.131E-02 -.180E+02 -.205E+03 0.112E+03 0.100E+02 0.239E+03 -.131E+03 0.808E+01 -.340E+02 0.182E+02 0.262E-02 -.120E-02 0.201E-02 0.180E+02 -.205E+03 -.112E+03 -.100E+02 0.239E+03 0.131E+03 -.808E+01 -.340E+02 -.182E+02 -.262E-02 -.120E-02 -.201E-02 0.180E+02 0.205E+03 -.112E+03 -.100E+02 -.239E+03 0.131E+03 -.808E+01 0.340E+02 -.182E+02 -.262E-02 0.120E-02 -.201E-02 -.180E+02 0.205E+03 0.112E+03 0.100E+02 -.239E+03 -.131E+03 0.808E+01 0.340E+02 0.182E+02 0.262E-02 0.120E-02 0.201E-02 0.243E+02 0.199E+03 0.107E+03 -.352E+02 -.233E+03 -.126E+03 0.109E+02 0.343E+02 0.183E+02 0.205E-02 -.148E-02 -.745E-04 -.243E+02 0.199E+03 -.107E+03 0.352E+02 -.233E+03 0.126E+03 -.109E+02 0.343E+02 -.183E+02 -.205E-02 -.148E-02 0.744E-04 -.243E+02 -.199E+03 -.107E+03 0.352E+02 0.233E+03 0.126E+03 -.109E+02 -.343E+02 -.183E+02 -.205E-02 0.148E-02 0.745E-04 0.243E+02 -.199E+03 0.107E+03 -.352E+02 0.233E+03 -.126E+03 0.109E+02 -.343E+02 0.183E+02 0.205E-02 0.148E-02 -.744E-04 0.393E+02 0.473E+01 -.212E+03 -.510E+02 -.291E+01 0.250E+03 0.117E+02 -.181E+01 -.379E+02 0.248E-02 -.360E-04 0.510E-03 -.393E+02 0.473E+01 0.212E+03 0.510E+02 -.291E+01 -.250E+03 -.117E+02 -.181E+01 0.379E+02 -.248E-02 -.361E-04 -.510E-03 -.393E+02 -.473E+01 0.212E+03 0.510E+02 0.291E+01 -.250E+03 -.117E+02 0.181E+01 0.379E+02 -.248E-02 0.360E-04 -.510E-03 0.393E+02 -.473E+01 -.212E+03 -.510E+02 0.291E+01 0.250E+03 0.117E+02 0.181E+01 -.379E+02 0.248E-02 0.361E-04 0.510E-03 -.251E+03 -.486E+02 -.887E+01 0.292E+03 0.548E+02 0.120E+02 -.408E+02 -.612E+01 -.310E+01 0.197E-02 -.326E-03 0.561E-03 0.251E+03 -.486E+02 0.887E+01 -.292E+03 0.548E+02 -.120E+02 0.408E+02 -.612E+01 0.310E+01 -.197E-02 -.326E-03 -.561E-03 0.251E+03 0.486E+02 0.887E+01 -.292E+03 -.548E+02 -.120E+02 0.408E+02 0.612E+01 0.310E+01 -.197E-02 0.326E-03 -.561E-03 -.251E+03 0.486E+02 -.887E+01 0.292E+03 -.548E+02 0.120E+02 -.408E+02 0.612E+01 -.310E+01 0.197E-02 0.326E-03 0.561E-03 -.265E+03 0.181E+02 0.195E+01 0.312E+03 -.186E+02 -.121E+01 -.467E+02 0.579E+00 -.771E+00 0.363E-02 0.740E-03 -.272E-04 0.265E+03 0.181E+02 -.195E+01 -.312E+03 -.186E+02 0.121E+01 0.467E+02 0.579E+00 0.771E+00 -.363E-02 0.740E-03 0.272E-04 0.265E+03 -.181E+02 -.195E+01 -.312E+03 0.186E+02 0.121E+01 0.467E+02 -.579E+00 0.771E+00 -.363E-02 -.740E-03 0.272E-04 -.265E+03 -.181E+02 0.195E+01 0.312E+03 0.186E+02 -.121E+01 -.467E+02 -.579E+00 -.771E+00 0.363E-02 -.740E-03 -.272E-04 -.559E+00 0.579E-05 -.114E+03 -.104E+02 0.785E-11 0.789E+02 0.110E+02 -.271E-19 0.347E+02 0.125E-02 -.392E-06 -.782E-03 0.559E+00 -.579E-05 0.114E+03 0.104E+02 -.942E-11 -.789E+02 -.110E+02 0.271E-19 -.347E+02 -.125E-02 0.392E-06 0.782E-03 0.329E+01 0.521E-05 -.117E+03 -.883E+01 -.126E-11 0.840E+02 0.553E+01 -.271E-19 0.328E+02 0.195E-02 -.179E-06 0.831E-04 -.329E+01 -.521E-05 0.117E+03 0.883E+01 0.801E-11 -.840E+02 -.553E+01 0.271E-19 -.328E+02 -.195E-02 0.179E-06 -.831E-04 0.196E+02 0.562E+02 -.151E+00 -.221E+02 -.240E+02 -.107E+02 0.251E+01 -.322E+02 0.109E+02 0.197E-02 0.624E-03 0.776E-04 -.196E+02 0.562E+02 0.151E+00 0.221E+02 -.240E+02 0.107E+02 -.251E+01 -.322E+02 -.109E+02 -.197E-02 0.624E-03 -.776E-04 -.196E+02 -.562E+02 0.151E+00 0.221E+02 0.240E+02 0.107E+02 -.251E+01 0.322E+02 -.109E+02 -.197E-02 -.624E-03 -.776E-04 0.196E+02 -.562E+02 -.151E+00 -.221E+02 0.240E+02 -.107E+02 0.251E+01 0.322E+02 0.109E+02 0.197E-02 -.624E-03 0.776E-04 0.174E+02 -.108E+03 0.155E+03 -.525E+02 0.101E+03 -.173E+03 0.351E+02 0.726E+01 0.183E+02 0.145E-02 -.180E-02 0.121E-03 -.174E+02 -.108E+03 -.155E+03 0.525E+02 0.101E+03 0.173E+03 -.351E+02 0.726E+01 -.183E+02 -.145E-02 -.180E-02 -.121E-03 -.174E+02 0.108E+03 -.155E+03 0.525E+02 -.101E+03 0.173E+03 -.351E+02 -.726E+01 -.183E+02 -.145E-02 0.180E-02 -.121E-03 0.174E+02 0.108E+03 0.155E+03 -.525E+02 -.101E+03 -.173E+03 0.351E+02 -.726E+01 0.183E+02 0.145E-02 0.180E-02 0.121E-03 0.214E+02 0.144E+03 0.213E+02 -.543E+02 -.136E+03 -.736E+01 0.329E+02 -.859E+01 -.140E+02 0.736E-03 0.281E-03 0.762E-03 -.214E+02 0.144E+03 -.213E+02 0.543E+02 -.136E+03 0.736E+01 -.329E+02 -.859E+01 0.140E+02 -.736E-03 0.281E-03 -.762E-03 -.214E+02 -.144E+03 -.213E+02 0.543E+02 0.136E+03 0.736E+01 -.329E+02 0.859E+01 0.140E+02 -.736E-03 -.281E-03 -.762E-03 0.214E+02 -.144E+03 0.213E+02 -.543E+02 0.136E+03 -.736E+01 0.329E+02 0.859E+01 -.140E+02 0.736E-03 -.281E-03 0.762E-03 -.196E+02 0.380E+02 -.277E+02 0.402E+02 -.159E+02 0.400E+02 -.206E+02 -.222E+02 -.123E+02 0.162E-02 -.186E-03 -.116E-02 0.196E+02 0.380E+02 0.277E+02 -.402E+02 -.159E+02 -.400E+02 0.206E+02 -.222E+02 0.123E+02 -.162E-02 -.186E-03 0.116E-02 0.196E+02 -.380E+02 0.277E+02 -.402E+02 0.159E+02 -.400E+02 0.206E+02 0.222E+02 0.123E+02 -.162E-02 0.186E-03 0.116E-02 -.196E+02 -.380E+02 -.277E+02 0.402E+02 0.159E+02 0.400E+02 -.206E+02 0.222E+02 -.123E+02 0.162E-02 0.186E-03 -.116E-02 0.300E+02 0.154E-04 -.506E+02 -.585E+02 -.738E-11 0.278E+02 0.284E+02 0.000E+00 0.228E+02 0.299E-02 -.684E-07 0.709E-03 -.300E+02 -.154E-04 0.506E+02 0.585E+02 0.632E-11 -.278E+02 -.284E+02 0.000E+00 -.228E+02 -.299E-02 0.684E-07 -.709E-03 -.698E+02 0.162E-05 -.434E+02 0.776E+02 0.977E-12 0.456E+02 -.779E+01 0.424E-21 -.218E+01 0.476E-03 -.897E-07 -.144E-03 0.698E+02 -.162E-05 0.434E+02 -.776E+02 -.121E-11 -.456E+02 0.779E+01 -.424E-21 0.218E+01 -.476E-03 0.897E-07 0.144E-03 0.395E+02 -.708E-06 -.852E+02 -.443E+02 0.156E-11 0.921E+02 0.483E+01 -.169E-20 -.694E+01 0.148E-03 -.226E-07 -.116E-03 -.395E+02 0.708E-06 0.852E+02 0.443E+02 -.184E-11 -.921E+02 -.483E+01 0.169E-20 0.694E+01 -.148E-03 0.226E-07 0.116E-03 -.545E+02 0.442E-05 -.385E+02 0.614E+02 -.978E-12 0.411E+02 -.691E+01 -.424E-21 -.259E+01 0.459E-04 -.153E-07 -.145E-03 0.545E+02 -.442E-05 0.385E+02 -.614E+02 0.124E-11 -.411E+02 0.691E+01 0.424E-21 0.259E+01 -.459E-04 0.153E-07 0.145E-03 0.466E+02 0.356E-07 -.918E+02 -.516E+02 -.723E-12 0.986E+02 0.499E+01 -.212E-21 -.679E+01 0.372E-03 -.931E-08 -.182E-03 -.466E+02 -.356E-07 0.918E+02 0.516E+02 0.194E-11 -.986E+02 -.499E+01 0.212E-21 0.679E+01 -.372E-03 0.931E-08 0.182E-03 -.357E+02 0.284E+02 -.481E+02 0.401E+02 -.304E+02 0.532E+02 -.434E+01 0.198E+01 -.507E+01 -.168E-03 0.217E-03 -.158E-03 0.357E+02 0.284E+02 0.481E+02 -.401E+02 -.304E+02 -.532E+02 0.434E+01 0.198E+01 0.507E+01 0.168E-03 0.217E-03 0.158E-03 0.357E+02 -.284E+02 0.481E+02 -.401E+02 0.304E+02 -.532E+02 0.434E+01 -.198E+01 0.507E+01 0.168E-03 -.217E-03 0.158E-03 -.357E+02 -.284E+02 -.481E+02 0.401E+02 0.304E+02 0.532E+02 -.434E+01 -.198E+01 -.507E+01 -.168E-03 -.217E-03 -.158E-03 0.432E+02 0.662E+02 0.175E+02 -.479E+02 -.723E+02 -.191E+02 0.465E+01 0.608E+01 0.161E+01 0.545E-03 0.334E-03 0.107E-03 -.432E+02 0.662E+02 -.175E+02 0.479E+02 -.723E+02 0.191E+02 -.465E+01 0.608E+01 -.161E+01 -.545E-03 0.334E-03 -.107E-03 -.432E+02 -.662E+02 -.175E+02 0.479E+02 0.723E+02 0.191E+02 -.465E+01 -.608E+01 -.161E+01 -.545E-03 -.334E-03 -.107E-03 0.432E+02 -.662E+02 0.175E+02 -.479E+02 0.723E+02 -.191E+02 0.465E+01 -.608E+01 0.161E+01 0.545E-03 -.334E-03 0.107E-03 -.627E+02 -.189E+02 0.462E+02 0.697E+02 0.187E+02 -.498E+02 -.698E+01 0.346E+00 0.357E+01 0.207E-03 -.170E-03 0.144E-03 0.627E+02 -.189E+02 -.462E+02 -.697E+02 0.187E+02 0.498E+02 0.698E+01 0.346E+00 -.357E+01 -.207E-03 -.170E-03 -.144E-03 0.627E+02 0.189E+02 -.462E+02 -.697E+02 -.187E+02 0.498E+02 0.698E+01 -.346E+00 -.357E+01 -.207E-03 0.170E-03 -.144E-03 -.627E+02 0.189E+02 0.462E+02 0.697E+02 -.187E+02 -.498E+02 -.698E+01 -.346E+00 0.357E+01 0.207E-03 0.170E-03 0.144E-03 -.190E+02 -.467E+02 -.232E+02 0.202E+02 0.504E+02 0.301E+02 -.125E+01 -.366E+01 -.687E+01 0.134E-03 -.265E-03 -.236E-03 0.190E+02 -.467E+02 0.232E+02 -.202E+02 0.504E+02 -.301E+02 0.125E+01 -.366E+01 0.687E+01 -.134E-03 -.265E-03 0.236E-03 0.190E+02 0.467E+02 0.232E+02 -.202E+02 -.504E+02 -.301E+02 0.125E+01 0.366E+01 0.687E+01 -.134E-03 0.265E-03 0.236E-03 -.190E+02 0.467E+02 -.232E+02 0.202E+02 -.504E+02 0.301E+02 -.125E+01 0.366E+01 -.687E+01 0.134E-03 0.265E-03 -.236E-03 -.331E+02 0.152E+02 0.586E+02 0.362E+02 -.126E+02 -.655E+02 -.310E+01 -.267E+01 0.696E+01 0.246E-03 0.887E-04 -.277E-04 0.331E+02 0.152E+02 -.586E+02 -.362E+02 -.126E+02 0.655E+02 0.310E+01 -.267E+01 -.696E+01 -.246E-03 0.887E-04 0.277E-04 0.331E+02 -.152E+02 -.586E+02 -.362E+02 0.126E+02 0.655E+02 0.310E+01 0.267E+01 -.696E+01 -.246E-03 -.887E-04 0.277E-04 -.331E+02 -.152E+02 0.586E+02 0.362E+02 0.126E+02 -.655E+02 -.310E+01 0.267E+01 0.696E+01 0.246E-03 -.887E-04 -.277E-04 -.424E+02 0.680E+02 -.121E+02 0.470E+02 -.740E+02 0.149E+02 -.460E+01 0.598E+01 -.280E+01 0.252E-03 -.110E-04 0.154E-03 0.424E+02 0.680E+02 0.121E+02 -.470E+02 -.740E+02 -.149E+02 0.460E+01 0.598E+01 0.280E+01 -.252E-03 -.110E-04 -.154E-03 0.424E+02 -.680E+02 0.121E+02 -.470E+02 0.740E+02 -.149E+02 0.460E+01 -.598E+01 0.280E+01 -.252E-03 0.110E-04 -.154E-03 -.424E+02 -.680E+02 -.121E+02 0.470E+02 0.740E+02 0.149E+02 -.460E+01 -.598E+01 -.280E+01 0.252E-03 0.110E-04 0.154E-03 -.166E+01 0.807E+02 -.484E+01 0.226E+01 -.884E+02 0.449E+01 -.621E+00 0.764E+01 0.333E+00 0.236E-03 0.600E-04 -.176E-03 0.166E+01 0.807E+02 0.484E+01 -.226E+01 -.884E+02 -.449E+01 0.621E+00 0.764E+01 -.333E+00 -.236E-03 0.600E-04 0.176E-03 0.166E+01 -.807E+02 0.484E+01 -.226E+01 0.884E+02 -.449E+01 0.621E+00 -.764E+01 -.333E+00 -.236E-03 -.600E-04 0.176E-03 -.166E+01 -.807E+02 -.484E+01 0.226E+01 0.884E+02 0.449E+01 -.621E+00 -.764E+01 0.333E+00 0.236E-03 -.600E-04 -.176E-03 0.430E+02 -.956E+01 0.219E+02 -.495E+02 0.112E+02 -.259E+02 0.648E+01 -.167E+01 0.395E+01 0.508E-03 -.211E-04 -.792E-04 -.430E+02 -.956E+01 -.219E+02 0.495E+02 0.112E+02 0.259E+02 -.648E+01 -.167E+01 -.395E+01 -.508E-03 -.211E-04 0.793E-04 -.430E+02 0.956E+01 -.219E+02 0.495E+02 -.112E+02 0.259E+02 -.648E+01 0.167E+01 -.395E+01 -.508E-03 0.211E-04 0.792E-04 0.430E+02 0.956E+01 0.219E+02 -.495E+02 -.112E+02 -.259E+02 0.648E+01 0.167E+01 0.395E+01 0.508E-03 0.211E-04 -.793E-04 -.594E+02 0.492E-05 0.176E+02 0.664E+02 -.134E-11 -.202E+02 -.697E+01 0.169E-20 0.260E+01 0.631E-03 0.266E-07 -.514E-04 0.594E+02 -.492E-05 -.176E+02 -.664E+02 0.885E-12 0.202E+02 0.697E+01 -.169E-20 -.260E+01 -.631E-03 -.266E-07 0.514E-04 0.132E+02 0.109E-05 -.797E+02 -.137E+02 -.744E-12 0.879E+02 0.422E+00 0.212E-21 -.810E+01 0.463E-03 -.240E-07 0.200E-03 -.132E+02 -.109E-05 0.797E+02 0.137E+02 0.170E-11 -.879E+02 -.422E+00 -.212E-21 0.810E+01 -.463E-03 0.240E-07 -.200E-03 ----------------------------------------------------------------------------------------------- -.106E-09 0.578E-10 0.158E-09 0.322E-12 -.373E-13 0.156E-12 0.616E-14 -.444E-14 -.160E-13 -.107E-10 -.192E-10 -.487E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34401 0.00000 3.86557 0.005450 0.000000 0.009000 5.47617 0.00000 5.51751 -0.005450 0.000000 -0.009000 2.97607 0.00000 8.95318 0.001796 0.000000 -0.001173 15.84411 0.00000 0.42990 -0.001796 0.000000 0.001173 22.79320 4.93411 7.87265 -0.001834 0.005007 0.002202 15.69157 4.93411 1.43650 0.001834 0.005007 -0.002202 5.85927 3.09180 1.47346 0.001834 -0.005007 -0.002202 12.96091 3.09180 7.90961 -0.001834 -0.005007 0.002202 9.41009 0.00000 4.69154 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.49394 4.01296 4.71002 0.000000 0.000000 0.000000 14.32624 4.01296 4.67306 0.000000 0.000000 0.000000 19.45195 3.99514 2.21708 0.008322 0.002116 -0.001386 19.03283 3.99514 7.09208 -0.008322 0.002116 0.001386 9.20053 4.03078 7.12904 -0.008322 -0.002116 0.001386 9.61965 4.03078 2.25404 0.008322 -0.002116 -0.001386 21.11720 5.31824 4.81416 0.003167 0.017492 0.001858 17.36757 5.31824 4.49499 -0.003167 0.017492 -0.001858 7.53528 2.70767 4.53195 -0.003167 -0.017492 -0.001858 11.28490 2.70767 4.85112 0.003167 -0.017492 0.001858 16.88838 2.73203 9.22964 -0.009836 -0.009633 0.002466 21.59639 2.73203 0.07951 0.009836 -0.009633 -0.002466 11.76410 5.29388 0.11647 0.009836 0.009633 -0.002466 7.05608 5.29388 9.26661 -0.009836 0.009633 0.002466 3.75041 0.00000 2.72378 0.001236 0.000000 -0.005109 15.06977 0.00000 6.65930 -0.001236 0.000000 0.005109 2.13949 0.00000 5.95986 -0.000025 0.000000 -0.005880 16.68069 0.00000 3.42321 0.000025 0.000000 0.005880 23.15299 6.25285 1.16249 0.000295 -0.002505 0.004986 15.33178 6.25285 8.14666 -0.000295 -0.002505 -0.004986 5.49949 1.77306 8.18363 -0.000295 0.002505 -0.004986 13.32069 1.77306 1.19945 0.000295 0.002505 0.004986 20.27570 3.84294 8.66714 -0.002771 0.001288 -0.000959 18.20908 3.84294 0.64201 0.002771 0.001288 0.000959 8.37678 4.18297 0.67897 0.002771 -0.001288 0.000959 10.44340 4.18297 8.70411 -0.002771 -0.001288 -0.000959 20.67265 4.18289 3.96228 0.006835 0.004846 0.018236 17.81213 4.18289 5.34687 -0.006835 0.004846 -0.018236 7.97983 3.84302 5.38383 -0.006835 -0.004846 -0.018236 10.84035 3.84302 3.99925 0.006835 -0.004846 0.018236 20.55315 5.18268 6.16854 0.001817 -0.009514 -0.005611 17.93163 5.18268 3.14062 -0.001817 -0.009514 0.005611 8.09933 2.84323 3.17758 -0.001817 0.009514 0.005611 10.72085 2.84323 6.20550 0.001817 0.009514 -0.005611 20.68281 6.61058 4.18443 -0.005289 -0.001601 -0.007326 17.80196 6.61058 5.12472 0.005289 -0.001601 0.007326 7.96966 1.41534 5.16168 0.005289 0.001601 0.007326 10.85052 1.41534 4.22139 -0.005289 0.001601 -0.007326 20.25025 1.43267 9.00331 -0.012918 -0.004623 -0.001720 18.23452 1.43267 0.30584 0.012918 -0.004623 0.001720 8.40223 6.59324 0.34280 0.012918 0.004623 0.001720 10.41795 6.59324 9.04027 -0.012918 0.004623 -0.001720 21.07093 2.95967 1.46648 0.004015 0.001011 -0.002886 17.41384 2.95967 7.84267 -0.004015 0.001011 0.002886 7.58155 5.06625 7.87963 -0.004015 -0.001011 0.002886 11.23863 5.06625 1.50344 0.004015 -0.001011 -0.002886 22.60380 5.36993 4.89367 -0.005483 -0.011510 -0.001773 15.88097 5.36993 4.41548 0.005483 -0.011510 0.001773 6.04868 2.65598 4.45244 0.005483 0.011510 0.001773 12.77150 2.65598 4.93064 -0.005483 0.011510 -0.001773 3.40440 2.70796 0.17189 0.002375 -0.002392 0.001728 15.41578 2.70796 9.21118 -0.002375 -0.002392 -0.001728 25.24808 5.31796 9.17422 -0.002375 0.002392 -0.001728 13.23670 5.31796 0.13493 0.002375 0.002392 0.001728 0.55778 0.00000 2.01183 0.005975 0.000000 0.014092 18.26240 0.00000 7.37125 -0.005975 0.000000 -0.014092 9.96769 0.00000 6.64783 -0.005481 0.000000 0.009351 8.85249 0.00000 2.73525 0.005481 0.000000 -0.009351 3.63004 2.74964 6.11647 0.004472 0.000564 0.011902 15.19014 2.74964 3.26661 -0.004472 0.000564 -0.011902 25.02243 5.27628 3.22965 -0.004472 -0.000564 -0.011902 13.46234 5.27628 6.07950 0.004472 -0.000564 0.011902 20.17222 5.82008 1.56137 -0.006571 0.008030 -0.008358 18.31256 5.82008 7.74778 0.006571 0.008030 0.008358 8.48026 2.20584 7.78474 0.006571 -0.008030 0.008358 10.33992 2.20584 1.59833 -0.006571 -0.008030 -0.008358 19.81594 2.40120 6.02717 -0.004953 -0.004440 0.005394 18.66884 2.40120 3.28198 0.004953 -0.004440 -0.005394 8.83654 5.62471 3.31894 0.004953 0.004440 -0.005394 9.98364 5.62471 6.06413 -0.004953 0.004440 0.005394 3.57318 3.00472 3.20572 0.003092 -0.007010 0.002913 15.24700 3.00472 6.17736 -0.003092 -0.007010 -0.002913 25.07930 5.02120 6.14040 -0.003092 0.007010 -0.002913 13.40547 5.02120 3.16875 0.003092 0.007010 0.002913 12.30180 0.00000 7.83232 -0.004554 0.000000 0.010945 6.51838 0.00000 1.55076 0.004554 0.000000 -0.010945 1.49763 0.00000 2.29537 -0.003248 0.000000 0.000298 17.32255 0.00000 7.08771 0.003248 0.000000 -0.000298 0.01623 0.00000 2.81767 0.002794 0.000000 -0.009099 18.80395 0.00000 6.56541 -0.002794 0.000000 0.009099 10.89758 0.00000 7.01260 0.000042 0.000000 -0.008141 7.92260 0.00000 2.37048 -0.000042 0.000000 0.008141 9.39680 0.00000 7.43433 -0.006387 0.000000 -0.002985 9.42338 0.00000 1.94875 0.006387 0.000000 0.002985 4.25320 2.44038 6.84667 -0.010718 0.013333 -0.005711 14.56698 2.44038 2.53640 0.010718 0.013333 0.005711 24.39927 5.58554 2.49944 0.010718 -0.013333 0.005711 14.08550 5.58554 6.80971 -0.010718 -0.013333 -0.005711 3.05465 1.97141 5.92146 0.002620 0.001209 -0.004373 15.76553 1.97141 3.46161 -0.002620 0.001209 0.004373 25.59783 6.05451 3.42465 -0.002620 -0.001209 0.004373 12.88694 6.05451 5.88450 0.002620 -0.001209 -0.004373 21.06272 5.78042 1.13374 0.000168 0.000464 -0.004659 17.42206 5.78042 8.17542 -0.000168 0.000464 0.004659 7.58976 2.24550 8.21238 -0.000168 -0.000464 0.004659 11.23042 2.24550 1.17070 0.000168 -0.000464 -0.004659 20.35065 6.27583 2.41916 0.004269 -0.004293 -0.003095 18.13412 6.27583 6.88999 -0.004269 -0.004293 0.003095 8.30182 1.75009 6.92696 -0.004269 0.004293 0.003095 10.51836 1.75009 2.45612 0.004269 0.004293 -0.003095 20.21352 2.71623 5.18394 -0.001711 -0.006784 -0.001616 18.27125 2.71623 4.12521 0.001711 -0.006784 0.001616 8.43895 5.30968 4.16217 0.001711 0.006784 0.001616 10.38123 5.30968 5.22090 -0.001711 0.006784 -0.001616 20.39304 1.67652 6.35459 0.001600 0.010365 0.007151 18.09174 1.67652 2.95456 -0.001600 0.010365 -0.007151 8.25944 6.34939 2.99152 -0.001600 -0.010365 -0.007151 10.56074 6.34939 6.39156 0.001600 -0.010365 0.007151 3.64548 2.01840 3.15703 0.000402 -0.006338 -0.007277 15.17470 2.01840 6.22605 -0.000402 -0.006338 0.007277 25.00699 6.00751 6.18908 -0.000402 0.006338 0.007277 13.47778 6.00751 3.12007 0.000402 0.006338 -0.007277 22.40867 3.20496 2.62601 -0.001669 0.003658 -0.001063 16.07611 3.20496 6.68314 0.001669 0.003658 0.001063 6.24381 4.82095 6.72011 0.001669 -0.003658 0.001063 12.57637 4.82095 2.66297 -0.001669 -0.003658 -0.001063 13.24428 0.00000 7.51632 -0.004605 0.000000 0.000637 5.57591 0.00000 1.86676 0.004605 0.000000 -0.000637 12.28181 0.00000 8.81387 0.002778 0.000000 -0.001075 6.53837 0.00000 0.56920 -0.002778 0.000000 0.001075 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3160503599 eV energy without entropy= -689.3160503599 energy(sigma->0) = -689.31605036 d Force = 0.3730362E-03[ 0.210E-03, 0.536E-03] d Energy = 0.3929595E-03-0.199E-04 d Force = 0.9766435E+00[ 0.976E+00, 0.977E+00] d Ewald = 0.1101323E+01-0.125E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000393 1 .order -0.000387 -0.000552 -0.000221 (g-gl).g = 0.188E-02 g.g = 0.195E-02 gl.gl = 0.189E-02 g(Force) = 0.192E-02 g(Stress)= 0.298E-04 ortho = 0.696E-04 gamma = 0.99601 trial = 0.27284 opt step = 0.45497 (harmonic = 0.45497) maximal distance =0.00185912 next E = -689.316118 (d E = -0.00046) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3837283E-03 (-0.3529664E-02) number of electron 559.9999995 magnetization augmentation part 35.1289911 magnetization free energy = -0.676717169763E+03 energy without entropy= -0.676717169763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6935613E-04 (-0.8633661E-04) number of electron 559.9999995 magnetization augmentation part 35.1298834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0742 1.0742 free energy = -0.676717239119E+03 energy without entropy= -0.676717239119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.7242008E-05 (-0.2167126E-05) number of electron 559.9999995 magnetization augmentation part 35.1298834 magnetization free energy = -0.676717231877E+03 energy without entropy= -0.676717231877E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3655 2 -35.3655 3 -34.8564 4 -34.8564 5 -34.8084 6 -34.8084 7 -34.8084 8 -34.8084 9 -38.9916 10 -38.7645 11 -38.8906 12 -38.8906 13 -38.8545 14 -38.8545 15 -38.8545 16 -38.8545 17 -95.1115 18 -95.1115 19 -95.1115 20 -95.1115 21 -94.6046 22 -94.6046 23 -94.6046 24 -94.6046 25 -93.7696 26 -93.7696 27 -93.5257 28 -93.5257 29 -93.1131 30 -93.1131 31 -93.1131 32 -93.1131 33 -74.2147 34 -74.2147 35 -74.2147 36 -74.2147 37 -74.6739 38 -74.6739 39 -74.6739 40 -74.6739 41 -74.5569 42 -74.5569 43 -74.5569 44 -74.5569 45 -74.7978 46 -74.7977 47 -74.7978 48 -74.7977 49 -74.2276 50 -74.2276 51 -74.2276 52 -74.2276 53 -74.3017 54 -74.3017 55 -74.3017 56 -74.3017 57 -74.6897 58 -74.6897 59 -74.6897 60 -74.6897 61 -73.9548 62 -73.9548 63 -73.9548 64 -73.9548 65 -75.0067 66 -75.0067 67 -74.7795 68 -74.7795 69 -75.0699 70 -75.0699 71 -75.0699 72 -75.0699 73 -74.6803 74 -74.6803 75 -74.6803 76 -74.6803 77 -75.1061 78 -75.1061 79 -75.1061 80 -75.1061 81 -74.9282 82 -74.9282 83 -74.9282 84 -74.9282 85 -75.0243 86 -75.0243 87 -38.5369 88 -38.5369 89 -38.9683 90 -38.9683 91 -37.9380 92 -37.9380 93 -38.8423 94 -38.8423 95 -38.1316 96 -38.1315 97 -38.1316 98 -38.1315 99 -38.6650 100 -38.6651 101 -38.6650 102 -38.6651 103 -38.0662 104 -38.0662 105 -38.0662 106 -38.0662 107 -38.3199 108 -38.3199 109 -38.3199 110 -38.3199 111 -38.6650 112 -38.6650 113 -38.6650 114 -38.6650 115 -38.6651 116 -38.6650 117 -38.6651 118 -38.6650 119 -38.4230 120 -38.4230 121 -38.4230 122 -38.4230 123 -38.1690 124 -38.1690 125 -38.1690 126 -38.1690 127 -38.4934 128 -38.4934 129 -38.6874 130 -38.6874 E-fermi : -0.0488 XC(G=0): -8.6471 alpha+bet : -7.8961 Fermi energy: -0.0487501881 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0877 2.00000 2 -28.0877 2.00000 3 -27.6025 2.00000 4 -27.6023 2.00000 5 -27.5477 2.00000 6 -27.5475 2.00000 7 -27.5409 2.00000 8 -27.5408 2.00000 9 -23.5692 2.00000 10 -23.5592 2.00000 11 -23.4946 2.00000 12 -23.4911 2.00000 13 -23.0399 2.00000 14 -23.0348 2.00000 15 -22.9829 2.00000 16 -22.9783 2.00000 17 -19.9277 2.00000 18 -19.9061 2.00000 19 -19.8396 2.00000 20 -19.8264 2.00000 21 -19.7949 2.00000 22 -19.7948 2.00000 23 -19.7694 2.00000 24 -19.7230 2.00000 25 -19.6835 2.00000 26 -19.6782 2.00000 27 -19.6767 2.00000 28 -19.6293 2.00000 29 -19.6257 2.00000 30 -19.6177 2.00000 31 -19.5730 2.00000 32 -19.5725 2.00000 33 -19.5589 2.00000 34 -19.5516 2.00000 35 -19.5377 2.00000 36 -19.5045 2.00000 37 -19.3668 2.00000 38 -19.3476 2.00000 39 -19.3138 2.00000 40 -19.3115 2.00000 41 -19.3010 2.00000 42 -19.2990 2.00000 43 -19.2506 2.00000 44 -19.2439 2.00000 45 -19.2369 2.00000 46 -19.2354 2.00000 47 -19.2001 2.00000 48 -19.1883 2.00000 49 -19.1567 2.00000 50 -19.1393 2.00000 51 -18.8979 2.00000 52 -18.8548 2.00000 53 -18.8336 2.00000 54 -18.8161 2.00000 55 -18.8085 2.00000 56 -18.7931 2.00000 57 -18.7678 2.00000 58 -18.7678 2.00000 59 -18.7389 2.00000 60 -18.7262 2.00000 61 -18.6858 2.00000 62 -18.6702 2.00000 63 -13.4392 2.00000 64 -13.4382 2.00000 65 -13.1332 2.00000 66 -13.1305 2.00000 67 -12.8879 2.00000 68 -12.8847 2.00000 69 -12.7469 2.00000 70 -12.7444 2.00000 71 -11.6107 2.00000 72 -11.6102 2.00000 73 -11.5880 2.00000 74 -11.5856 2.00000 75 -11.5500 2.00000 76 -11.5498 2.00000 77 -11.1621 2.00000 78 -11.1544 2.00000 79 -11.1416 2.00000 80 -11.1348 2.00000 81 -11.1206 2.00000 82 -11.1171 2.00000 83 -11.1102 2.00000 84 -11.1008 2.00000 85 -11.0909 2.00000 86 -11.0850 2.00000 87 -11.0688 2.00000 88 -11.0657 2.00000 89 -11.0433 2.00000 90 -11.0402 2.00000 91 -11.0399 2.00000 92 -11.0375 2.00000 93 -11.0285 2.00000 94 -11.0268 2.00000 95 -9.5865 2.00000 96 -9.4024 2.00000 97 -9.3500 2.00000 98 -9.1761 2.00000 99 -8.9731 2.00000 100 -8.7377 2.00000 101 -8.7324 2.00000 102 -8.6115 2.00000 103 -8.0744 2.00000 104 -7.9928 2.00000 105 -7.7773 2.00000 106 -7.7506 2.00000 107 -7.7386 2.00000 108 -7.7345 2.00000 109 -7.6790 2.00000 110 -7.6640 2.00000 111 -7.5611 2.00000 112 -7.5575 2.00000 113 -7.5161 2.00000 114 -7.4989 2.00000 115 -7.4728 2.00000 116 -7.4653 2.00000 117 -7.4328 2.00000 118 -7.4214 2.00000 119 -7.3868 2.00000 120 -7.2825 2.00000 121 -7.2696 2.00000 122 -7.2351 2.00000 123 -7.1689 2.00000 124 -7.1280 2.00000 125 -7.0678 2.00000 126 -7.0126 2.00000 127 -6.9890 2.00000 128 -6.8349 2.00000 129 -6.8314 2.00000 130 -6.7347 2.00000 131 -6.6890 2.00000 132 -6.6705 2.00000 133 -6.6638 2.00000 134 -6.6099 2.00000 135 -6.5724 2.00000 136 -6.5587 2.00000 137 -6.4111 2.00000 138 -6.3504 2.00000 139 -6.2630 2.00000 140 -6.2566 2.00000 141 -6.2351 2.00000 142 -6.1117 2.00000 143 -6.1076 2.00000 144 -6.1045 2.00000 145 -5.8917 2.00000 146 -5.8814 2.00000 147 -5.7065 2.00000 148 -5.6693 2.00000 149 -5.4339 2.00000 150 -5.3863 2.00000 151 -5.2245 2.00000 152 -5.1896 2.00000 153 -5.0158 2.00000 154 -4.9438 2.00000 155 -4.9372 2.00000 156 -4.8058 2.00000 157 -4.8036 2.00000 158 -4.7607 2.00000 159 -4.6572 2.00000 160 -4.6438 2.00000 161 -4.6171 2.00000 162 -4.5550 2.00000 163 -4.5096 2.00000 164 -4.4773 2.00000 165 -4.3503 2.00000 166 -4.3392 2.00000 167 -4.1476 2.00000 168 -4.1288 2.00000 169 -3.8928 2.00000 170 -3.8017 2.00000 171 -3.7879 2.00000 172 -3.7802 2.00000 173 -3.6944 2.00000 174 -3.6688 2.00000 175 -3.6034 2.00000 176 -3.5479 2.00000 177 -3.4917 2.00000 178 -3.4560 2.00000 179 -3.4557 2.00000 180 -3.3876 2.00000 181 -3.3321 2.00000 182 -3.2827 2.00000 183 -3.2659 2.00000 184 -3.2389 2.00000 185 -3.2287 2.00000 186 -3.2185 2.00000 187 -3.1807 2.00000 188 -3.1676 2.00000 189 -3.0935 2.00000 190 -3.0907 2.00000 191 -3.0893 2.00000 192 -3.0130 2.00000 193 -2.9482 2.00000 194 -2.9434 2.00000 195 -2.8768 2.00000 196 -2.8481 2.00000 197 -2.8329 2.00000 198 -2.8104 2.00000 199 -2.7721 2.00000 200 -2.7398 2.00000 201 -2.7304 2.00000 202 -2.7073 2.00000 203 -2.5578 2.00000 204 -2.5123 2.00000 205 -2.5110 2.00000 206 -2.4792 2.00000 207 -2.4775 2.00000 208 -2.4634 2.00000 209 -2.3737 2.00000 210 -2.3399 2.00000 211 -2.3340 2.00000 212 -2.3248 2.00000 213 -2.2767 2.00000 214 -2.2481 2.00000 215 -2.2385 2.00000 216 -2.2039 2.00000 217 -2.1482 2.00000 218 -2.1056 2.00000 219 -1.9926 2.00000 220 -1.9665 2.00000 221 -1.9441 2.00000 222 -1.8932 2.00000 223 -1.8124 2.00000 224 -1.8109 2.00000 225 -1.7846 2.00000 226 -1.7807 2.00000 227 -1.7461 2.00000 228 -1.6527 2.00000 229 -1.6385 2.00000 230 -1.6316 2.00000 231 -1.5680 2.00000 232 -1.5662 2.00000 233 -1.5361 2.00000 234 -1.5185 2.00000 235 -1.4286 2.00000 236 -1.4223 2.00000 237 -1.3991 2.00000 238 -1.3830 2.00000 239 -1.3612 2.00000 240 -1.3399 2.00000 241 -1.3233 2.00000 242 -1.3057 2.00000 243 -1.2920 2.00000 244 -1.2853 2.00000 245 -1.2345 2.00000 246 -1.2268 2.00000 247 -1.2124 2.00000 248 -1.1886 2.00000 249 -1.1628 2.00000 250 -1.1418 2.00000 251 -1.0958 2.00000 252 -1.0720 2.00000 253 -1.0683 2.00000 254 -1.0669 2.00000 255 -1.0258 2.00000 256 -0.9863 2.00000 257 -0.9740 2.00000 258 -0.9304 2.00000 259 -0.9267 2.00000 260 -0.9080 2.00000 261 -0.8858 2.00000 262 -0.8846 2.00000 263 -0.8743 2.00000 264 -0.8658 2.00000 265 -0.8379 2.00000 266 -0.8282 2.00000 267 -0.7647 2.00000 268 -0.7268 2.00000 269 -0.7011 2.00000 270 -0.6527 2.00000 271 -0.6388 2.00000 272 -0.6325 2.00000 273 -0.6152 2.00000 274 -0.6048 2.00000 275 -0.5693 2.00000 276 -0.5452 2.00000 277 -0.4620 2.00000 278 -0.4609 2.00000 279 -0.3602 2.00000 280 -0.3239 2.00000 281 4.6516 0.00000 282 5.7714 0.00000 283 5.9370 0.00000 284 6.3787 0.00000 285 6.4040 0.00000 286 6.5419 0.00000 287 6.5453 0.00000 288 6.6733 0.00000 289 6.8417 0.00000 290 6.8868 0.00000 291 7.0858 0.00000 292 7.1404 0.00000 293 7.1822 0.00000 294 7.2445 0.00000 295 7.2794 0.00000 296 7.3227 0.00000 297 7.3680 0.00000 298 7.3944 0.00000 299 7.6433 0.00000 300 7.6988 0.00000 301 7.7293 0.00000 302 7.7373 0.00000 303 7.7377 0.00000 304 7.7677 0.00000 305 7.7939 0.00000 306 7.8557 0.00000 307 7.8857 0.00000 308 7.9149 0.00000 309 7.9185 0.00000 310 7.9511 0.00000 311 7.9723 0.00000 312 7.9820 0.00000 313 8.0090 0.00000 314 8.0552 0.00000 315 8.1082 0.00000 316 8.1109 0.00000 317 8.1272 0.00000 318 8.1735 0.00000 319 8.1923 0.00000 320 8.2062 0.00000 321 8.2527 0.00000 322 8.2904 0.00000 323 8.3112 0.00000 324 8.4293 0.00000 325 8.4315 0.00000 326 8.4415 0.00000 327 8.4421 0.00000 328 8.4490 0.00000 329 8.5356 0.00000 330 8.5549 0.00000 331 8.6340 0.00000 332 8.6353 0.00000 333 8.6421 0.00000 334 8.7000 0.00000 335 8.7118 0.00000 336 8.7848 0.00000 337 8.8223 0.00000 338 8.8383 0.00000 339 8.9131 0.00000 340 8.9296 0.00000 341 8.9396 0.00000 342 8.9716 0.00000 343 9.0196 0.00000 344 9.0358 0.00000 345 9.0430 0.00000 346 9.1285 0.00000 347 9.1364 0.00000 348 9.1444 0.00000 349 9.1719 0.00000 350 9.1806 0.00000 351 9.2162 0.00000 352 9.2385 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0877 2.00000 2 -28.0877 2.00000 3 -27.6024 2.00000 4 -27.6024 2.00000 5 -27.5476 2.00000 6 -27.5476 2.00000 7 -27.5408 2.00000 8 -27.5408 2.00000 9 -23.5684 2.00000 10 -23.5600 2.00000 11 -23.4954 2.00000 12 -23.4902 2.00000 13 -23.0405 2.00000 14 -23.0343 2.00000 15 -22.9822 2.00000 16 -22.9790 2.00000 17 -19.9234 2.00000 18 -19.9111 2.00000 19 -19.8367 2.00000 20 -19.8252 2.00000 21 -19.7970 2.00000 22 -19.7956 2.00000 23 -19.7677 2.00000 24 -19.7307 2.00000 25 -19.6808 2.00000 26 -19.6806 2.00000 27 -19.6686 2.00000 28 -19.6288 2.00000 29 -19.6236 2.00000 30 -19.6228 2.00000 31 -19.5798 2.00000 32 -19.5712 2.00000 33 -19.5545 2.00000 34 -19.5518 2.00000 35 -19.5381 2.00000 36 -19.5037 2.00000 37 -19.3658 2.00000 38 -19.3485 2.00000 39 -19.3161 2.00000 40 -19.3068 2.00000 41 -19.3031 2.00000 42 -19.2994 2.00000 43 -19.2469 2.00000 44 -19.2456 2.00000 45 -19.2421 2.00000 46 -19.2348 2.00000 47 -19.1926 2.00000 48 -19.1925 2.00000 49 -19.1529 2.00000 50 -19.1436 2.00000 51 -18.8978 2.00000 52 -18.8554 2.00000 53 -18.8336 2.00000 54 -18.8168 2.00000 55 -18.8085 2.00000 56 -18.7923 2.00000 57 -18.7680 2.00000 58 -18.7669 2.00000 59 -18.7390 2.00000 60 -18.7264 2.00000 61 -18.6862 2.00000 62 -18.6701 2.00000 63 -13.4391 2.00000 64 -13.4383 2.00000 65 -13.1333 2.00000 66 -13.1302 2.00000 67 -12.8866 2.00000 68 -12.8861 2.00000 69 -12.7458 2.00000 70 -12.7452 2.00000 71 -11.6109 2.00000 72 -11.6104 2.00000 73 -11.5873 2.00000 74 -11.5864 2.00000 75 -11.5499 2.00000 76 -11.5498 2.00000 77 -11.1590 2.00000 78 -11.1588 2.00000 79 -11.1392 2.00000 80 -11.1388 2.00000 81 -11.1138 2.00000 82 -11.1131 2.00000 83 -11.1115 2.00000 84 -11.1105 2.00000 85 -11.0863 2.00000 86 -11.0860 2.00000 87 -11.0675 2.00000 88 -11.0675 2.00000 89 -11.0423 2.00000 90 -11.0420 2.00000 91 -11.0388 2.00000 92 -11.0387 2.00000 93 -11.0275 2.00000 94 -11.0275 2.00000 95 -9.5808 2.00000 96 -9.4117 2.00000 97 -9.3452 2.00000 98 -9.1889 2.00000 99 -8.9351 2.00000 100 -8.7827 2.00000 101 -8.7241 2.00000 102 -8.6034 2.00000 103 -8.0491 2.00000 104 -8.0189 2.00000 105 -7.7869 2.00000 106 -7.7553 2.00000 107 -7.7291 2.00000 108 -7.7044 2.00000 109 -7.6905 2.00000 110 -7.6331 2.00000 111 -7.6078 2.00000 112 -7.5486 2.00000 113 -7.5368 2.00000 114 -7.5215 2.00000 115 -7.4739 2.00000 116 -7.4351 2.00000 117 -7.4202 2.00000 118 -7.4014 2.00000 119 -7.3715 2.00000 120 -7.3186 2.00000 121 -7.2661 2.00000 122 -7.2104 2.00000 123 -7.1786 2.00000 124 -7.1452 2.00000 125 -7.0536 2.00000 126 -7.0133 2.00000 127 -6.9636 2.00000 128 -6.9610 2.00000 129 -6.7856 2.00000 130 -6.7288 2.00000 131 -6.6722 2.00000 132 -6.6682 2.00000 133 -6.6394 2.00000 134 -6.6059 2.00000 135 -6.5702 2.00000 136 -6.5548 2.00000 137 -6.4330 2.00000 138 -6.3417 2.00000 139 -6.2700 2.00000 140 -6.2500 2.00000 141 -6.2459 2.00000 142 -6.1127 2.00000 143 -6.1076 2.00000 144 -6.1030 2.00000 145 -5.9002 2.00000 146 -5.8740 2.00000 147 -5.6988 2.00000 148 -5.6753 2.00000 149 -5.4166 2.00000 150 -5.3975 2.00000 151 -5.2494 2.00000 152 -5.1879 2.00000 153 -4.9965 2.00000 154 -4.9734 2.00000 155 -4.8659 2.00000 156 -4.8248 2.00000 157 -4.7590 2.00000 158 -4.7358 2.00000 159 -4.7192 2.00000 160 -4.6567 2.00000 161 -4.6365 2.00000 162 -4.5527 2.00000 163 -4.4902 2.00000 164 -4.4854 2.00000 165 -4.3569 2.00000 166 -4.3479 2.00000 167 -4.1543 2.00000 168 -4.1250 2.00000 169 -3.9072 2.00000 170 -3.8113 2.00000 171 -3.7775 2.00000 172 -3.7666 2.00000 173 -3.6853 2.00000 174 -3.6764 2.00000 175 -3.6107 2.00000 176 -3.5692 2.00000 177 -3.4751 2.00000 178 -3.4722 2.00000 179 -3.4511 2.00000 180 -3.4044 2.00000 181 -3.3270 2.00000 182 -3.2867 2.00000 183 -3.2604 2.00000 184 -3.2424 2.00000 185 -3.1946 2.00000 186 -3.1921 2.00000 187 -3.1698 2.00000 188 -3.1411 2.00000 189 -3.1406 2.00000 190 -3.0975 2.00000 191 -3.0725 2.00000 192 -3.0085 2.00000 193 -2.9596 2.00000 194 -2.9387 2.00000 195 -2.9221 2.00000 196 -2.8499 2.00000 197 -2.8321 2.00000 198 -2.7830 2.00000 199 -2.7527 2.00000 200 -2.7469 2.00000 201 -2.7412 2.00000 202 -2.6910 2.00000 203 -2.5275 2.00000 204 -2.5160 2.00000 205 -2.5086 2.00000 206 -2.4959 2.00000 207 -2.4749 2.00000 208 -2.4702 2.00000 209 -2.3848 2.00000 210 -2.3491 2.00000 211 -2.3225 2.00000 212 -2.3201 2.00000 213 -2.2719 2.00000 214 -2.2488 2.00000 215 -2.2413 2.00000 216 -2.2074 2.00000 217 -2.1394 2.00000 218 -2.1140 2.00000 219 -1.9798 2.00000 220 -1.9667 2.00000 221 -1.9487 2.00000 222 -1.9484 2.00000 223 -1.8261 2.00000 224 -1.8075 2.00000 225 -1.7730 2.00000 226 -1.7565 2.00000 227 -1.7061 2.00000 228 -1.6808 2.00000 229 -1.6446 2.00000 230 -1.6397 2.00000 231 -1.5585 2.00000 232 -1.5538 2.00000 233 -1.5486 2.00000 234 -1.4904 2.00000 235 -1.4688 2.00000 236 -1.4038 2.00000 237 -1.4004 2.00000 238 -1.3785 2.00000 239 -1.3487 2.00000 240 -1.3424 2.00000 241 -1.3408 2.00000 242 -1.3190 2.00000 243 -1.2792 2.00000 244 -1.2622 2.00000 245 -1.2504 2.00000 246 -1.2434 2.00000 247 -1.1887 2.00000 248 -1.1857 2.00000 249 -1.1727 2.00000 250 -1.1183 2.00000 251 -1.1001 2.00000 252 -1.0977 2.00000 253 -1.0797 2.00000 254 -1.0536 2.00000 255 -1.0412 2.00000 256 -0.9835 2.00000 257 -0.9646 2.00000 258 -0.9321 2.00000 259 -0.9254 2.00000 260 -0.9146 2.00000 261 -0.9029 2.00000 262 -0.8909 2.00000 263 -0.8779 2.00000 264 -0.8763 2.00000 265 -0.8023 2.00000 266 -0.7952 2.00000 267 -0.7753 2.00000 268 -0.7194 2.00000 269 -0.6893 2.00000 270 -0.6516 2.00000 271 -0.6464 2.00000 272 -0.6347 2.00000 273 -0.6265 2.00000 274 -0.6151 2.00000 275 -0.5614 2.00000 276 -0.5586 2.00000 277 -0.5087 2.00000 278 -0.3874 2.00000 279 -0.3719 2.00000 280 -0.3469 2.00000 281 5.0268 0.00000 282 5.1384 0.00000 283 6.0997 0.00000 284 6.1520 0.00000 285 6.5115 0.00000 286 6.5264 0.00000 287 6.5465 0.00000 288 6.7482 0.00000 289 6.9255 0.00000 290 7.0723 0.00000 291 7.0804 0.00000 292 7.1328 0.00000 293 7.2501 0.00000 294 7.2735 0.00000 295 7.3172 0.00000 296 7.3680 0.00000 297 7.3890 0.00000 298 7.5407 0.00000 299 7.5474 0.00000 300 7.6102 0.00000 301 7.6431 0.00000 302 7.6737 0.00000 303 7.7519 0.00000 304 7.7591 0.00000 305 7.7980 0.00000 306 7.8031 0.00000 307 7.8543 0.00000 308 7.8903 0.00000 309 7.9080 0.00000 310 7.9119 0.00000 311 7.9629 0.00000 312 7.9672 0.00000 313 8.0347 0.00000 314 8.0443 0.00000 315 8.0742 0.00000 316 8.0850 0.00000 317 8.1619 0.00000 318 8.1947 0.00000 319 8.2147 0.00000 320 8.2625 0.00000 321 8.2748 0.00000 322 8.3015 0.00000 323 8.3454 0.00000 324 8.3566 0.00000 325 8.3713 0.00000 326 8.4061 0.00000 327 8.4278 0.00000 328 8.4457 0.00000 329 8.5128 0.00000 330 8.5397 0.00000 331 8.5889 0.00000 332 8.5896 0.00000 333 8.6520 0.00000 334 8.7357 0.00000 335 8.7412 0.00000 336 8.8276 0.00000 337 8.8301 0.00000 338 8.8515 0.00000 339 8.8705 0.00000 340 8.9481 0.00000 341 8.9694 0.00000 342 8.9732 0.00000 343 8.9943 0.00000 344 9.0083 0.00000 345 9.0349 0.00000 346 9.0794 0.00000 347 9.1430 0.00000 348 9.1733 0.00000 349 9.2223 0.00000 350 9.2330 0.00000 351 9.2358 0.00000 352 9.2598 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0877 2.00000 2 -28.0877 2.00000 3 -27.6024 2.00000 4 -27.6023 2.00000 5 -27.5477 2.00000 6 -27.5475 2.00000 7 -27.5409 2.00000 8 -27.5408 2.00000 9 -23.5676 2.00000 10 -23.5608 2.00000 11 -23.4963 2.00000 12 -23.4894 2.00000 13 -23.0411 2.00000 14 -23.0337 2.00000 15 -22.9817 2.00000 16 -22.9796 2.00000 17 -19.9295 2.00000 18 -19.9033 2.00000 19 -19.8362 2.00000 20 -19.8253 2.00000 21 -19.7993 2.00000 22 -19.7955 2.00000 23 -19.7630 2.00000 24 -19.7376 2.00000 25 -19.6870 2.00000 26 -19.6713 2.00000 27 -19.6663 2.00000 28 -19.6337 2.00000 29 -19.6249 2.00000 30 -19.6228 2.00000 31 -19.5804 2.00000 32 -19.5704 2.00000 33 -19.5528 2.00000 34 -19.5509 2.00000 35 -19.5399 2.00000 36 -19.5028 2.00000 37 -19.3625 2.00000 38 -19.3499 2.00000 39 -19.3208 2.00000 40 -19.3051 2.00000 41 -19.3009 2.00000 42 -19.3002 2.00000 43 -19.2463 2.00000 44 -19.2459 2.00000 45 -19.2430 2.00000 46 -19.2361 2.00000 47 -19.1961 2.00000 48 -19.1853 2.00000 49 -19.1501 2.00000 50 -19.1487 2.00000 51 -18.8975 2.00000 52 -18.8561 2.00000 53 -18.8335 2.00000 54 -18.8178 2.00000 55 -18.8082 2.00000 56 -18.7915 2.00000 57 -18.7685 2.00000 58 -18.7660 2.00000 59 -18.7390 2.00000 60 -18.7266 2.00000 61 -18.6866 2.00000 62 -18.6699 2.00000 63 -13.4399 2.00000 64 -13.4375 2.00000 65 -13.1335 2.00000 66 -13.1299 2.00000 67 -12.8874 2.00000 68 -12.8852 2.00000 69 -12.7472 2.00000 70 -12.7437 2.00000 71 -11.6116 2.00000 72 -11.6100 2.00000 73 -11.5871 2.00000 74 -11.5865 2.00000 75 -11.5500 2.00000 76 -11.5497 2.00000 77 -11.1618 2.00000 78 -11.1547 2.00000 79 -11.1419 2.00000 80 -11.1341 2.00000 81 -11.1199 2.00000 82 -11.1182 2.00000 83 -11.1096 2.00000 84 -11.1021 2.00000 85 -11.0918 2.00000 86 -11.0846 2.00000 87 -11.0690 2.00000 88 -11.0654 2.00000 89 -11.0439 2.00000 90 -11.0412 2.00000 91 -11.0393 2.00000 92 -11.0370 2.00000 93 -11.0284 2.00000 94 -11.0269 2.00000 95 -9.5810 2.00000 96 -9.4044 2.00000 97 -9.3473 2.00000 98 -9.1844 2.00000 99 -8.9412 2.00000 100 -8.7765 2.00000 101 -8.7757 2.00000 102 -8.5557 2.00000 103 -8.0633 2.00000 104 -7.9845 2.00000 105 -7.7967 2.00000 106 -7.7862 2.00000 107 -7.7185 2.00000 108 -7.7007 2.00000 109 -7.6916 2.00000 110 -7.6607 2.00000 111 -7.6105 2.00000 112 -7.5379 2.00000 113 -7.4981 2.00000 114 -7.4946 2.00000 115 -7.4757 2.00000 116 -7.4700 2.00000 117 -7.4202 2.00000 118 -7.3921 2.00000 119 -7.3500 2.00000 120 -7.3401 2.00000 121 -7.2684 2.00000 122 -7.2285 2.00000 123 -7.2035 2.00000 124 -7.1323 2.00000 125 -7.0683 2.00000 126 -7.0065 2.00000 127 -6.9465 2.00000 128 -6.9071 2.00000 129 -6.8626 2.00000 130 -6.7380 2.00000 131 -6.6591 2.00000 132 -6.6538 2.00000 133 -6.6463 2.00000 134 -6.5857 2.00000 135 -6.5771 2.00000 136 -6.5473 2.00000 137 -6.4144 2.00000 138 -6.3695 2.00000 139 -6.2659 2.00000 140 -6.2503 2.00000 141 -6.2423 2.00000 142 -6.1165 2.00000 143 -6.1088 2.00000 144 -6.0993 2.00000 145 -5.9103 2.00000 146 -5.8661 2.00000 147 -5.6903 2.00000 148 -5.6782 2.00000 149 -5.4506 2.00000 150 -5.3539 2.00000 151 -5.2706 2.00000 152 -5.1866 2.00000 153 -5.0257 2.00000 154 -4.9444 2.00000 155 -4.8722 2.00000 156 -4.7922 2.00000 157 -4.7289 2.00000 158 -4.7223 2.00000 159 -4.7059 2.00000 160 -4.6995 2.00000 161 -4.6495 2.00000 162 -4.5653 2.00000 163 -4.5493 2.00000 164 -4.4291 2.00000 165 -4.3626 2.00000 166 -4.3542 2.00000 167 -4.1583 2.00000 168 -4.1207 2.00000 169 -3.9232 2.00000 170 -3.7942 2.00000 171 -3.7790 2.00000 172 -3.7681 2.00000 173 -3.7053 2.00000 174 -3.6798 2.00000 175 -3.5770 2.00000 176 -3.5631 2.00000 177 -3.4880 2.00000 178 -3.4767 2.00000 179 -3.4293 2.00000 180 -3.4144 2.00000 181 -3.3420 2.00000 182 -3.2939 2.00000 183 -3.2469 2.00000 184 -3.2405 2.00000 185 -3.2125 2.00000 186 -3.1808 2.00000 187 -3.1778 2.00000 188 -3.1548 2.00000 189 -3.1074 2.00000 190 -3.1019 2.00000 191 -3.0592 2.00000 192 -3.0545 2.00000 193 -2.9595 2.00000 194 -2.9249 2.00000 195 -2.8815 2.00000 196 -2.8432 2.00000 197 -2.8154 2.00000 198 -2.7804 2.00000 199 -2.7751 2.00000 200 -2.7667 2.00000 201 -2.7223 2.00000 202 -2.6916 2.00000 203 -2.5544 2.00000 204 -2.5225 2.00000 205 -2.5002 2.00000 206 -2.4851 2.00000 207 -2.4797 2.00000 208 -2.4430 2.00000 209 -2.3941 2.00000 210 -2.3591 2.00000 211 -2.3494 2.00000 212 -2.2915 2.00000 213 -2.2491 2.00000 214 -2.2486 2.00000 215 -2.2461 2.00000 216 -2.2170 2.00000 217 -2.1317 2.00000 218 -2.1297 2.00000 219 -1.9945 2.00000 220 -1.9777 2.00000 221 -1.9386 2.00000 222 -1.8655 2.00000 223 -1.8318 2.00000 224 -1.8270 2.00000 225 -1.8185 2.00000 226 -1.7790 2.00000 227 -1.7201 2.00000 228 -1.6749 2.00000 229 -1.6367 2.00000 230 -1.6189 2.00000 231 -1.5812 2.00000 232 -1.5514 2.00000 233 -1.5477 2.00000 234 -1.4731 2.00000 235 -1.4426 2.00000 236 -1.4345 2.00000 237 -1.3943 2.00000 238 -1.3898 2.00000 239 -1.3660 2.00000 240 -1.3388 2.00000 241 -1.3365 2.00000 242 -1.3217 2.00000 243 -1.3114 2.00000 244 -1.2605 2.00000 245 -1.2424 2.00000 246 -1.2226 2.00000 247 -1.2013 2.00000 248 -1.1907 2.00000 249 -1.1542 2.00000 250 -1.1407 2.00000 251 -1.0962 2.00000 252 -1.0680 2.00000 253 -1.0597 2.00000 254 -1.0392 2.00000 255 -1.0242 2.00000 256 -0.9900 2.00000 257 -0.9651 2.00000 258 -0.9593 2.00000 259 -0.9544 2.00000 260 -0.9201 2.00000 261 -0.9157 2.00000 262 -0.8933 2.00000 263 -0.8693 2.00000 264 -0.8518 2.00000 265 -0.8043 2.00000 266 -0.7891 2.00000 267 -0.7666 2.00000 268 -0.7224 2.00000 269 -0.6790 2.00000 270 -0.6780 2.00000 271 -0.6433 2.00000 272 -0.6327 2.00000 273 -0.6277 2.00000 274 -0.6119 2.00000 275 -0.5666 2.00000 276 -0.5540 2.00000 277 -0.4969 2.00000 278 -0.4339 2.00000 279 -0.3674 2.00000 280 -0.3167 2.00000 281 5.2331 0.00000 282 5.3644 0.00000 283 5.3888 0.00000 284 6.0266 0.00000 285 6.4715 0.00000 286 6.6243 0.00000 287 6.8224 0.00000 288 6.8234 0.00000 289 7.0046 0.00000 290 7.0960 0.00000 291 7.1309 0.00000 292 7.1495 0.00000 293 7.1885 0.00000 294 7.3563 0.00000 295 7.3569 0.00000 296 7.3699 0.00000 297 7.3872 0.00000 298 7.4530 0.00000 299 7.5878 0.00000 300 7.5956 0.00000 301 7.6401 0.00000 302 7.6820 0.00000 303 7.7069 0.00000 304 7.7247 0.00000 305 7.7829 0.00000 306 7.8108 0.00000 307 7.8436 0.00000 308 7.8540 0.00000 309 7.8966 0.00000 310 7.9006 0.00000 311 7.9484 0.00000 312 7.9623 0.00000 313 8.0301 0.00000 314 8.0354 0.00000 315 8.1208 0.00000 316 8.1287 0.00000 317 8.1737 0.00000 318 8.1870 0.00000 319 8.2185 0.00000 320 8.2202 0.00000 321 8.2345 0.00000 322 8.2676 0.00000 323 8.3842 0.00000 324 8.3906 0.00000 325 8.4164 0.00000 326 8.4378 0.00000 327 8.4687 0.00000 328 8.5003 0.00000 329 8.5125 0.00000 330 8.5409 0.00000 331 8.5662 0.00000 332 8.6345 0.00000 333 8.6998 0.00000 334 8.7417 0.00000 335 8.7419 0.00000 336 8.7655 0.00000 337 8.7812 0.00000 338 8.8218 0.00000 339 8.8266 0.00000 340 8.8411 0.00000 341 8.8490 0.00000 342 8.9241 0.00000 343 8.9485 0.00000 344 9.0343 0.00000 345 9.0593 0.00000 346 9.0621 0.00000 347 9.0690 0.00000 348 9.1199 0.00000 349 9.1481 0.00000 350 9.2082 0.00000 351 9.3031 0.00000 352 9.3080 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0877 2.00000 2 -28.0877 2.00000 3 -27.6025 2.00000 4 -27.6023 2.00000 5 -27.5477 2.00000 6 -27.5475 2.00000 7 -27.5409 2.00000 8 -27.5408 2.00000 9 -23.5690 2.00000 10 -23.5590 2.00000 11 -23.4945 2.00000 12 -23.4910 2.00000 13 -23.0400 2.00000 14 -23.0350 2.00000 15 -22.9829 2.00000 16 -22.9784 2.00000 17 -19.9322 2.00000 18 -19.9108 2.00000 19 -19.8359 2.00000 20 -19.8297 2.00000 21 -19.7969 2.00000 22 -19.7928 2.00000 23 -19.7708 2.00000 24 -19.7147 2.00000 25 -19.6883 2.00000 26 -19.6779 2.00000 27 -19.6549 2.00000 28 -19.6426 2.00000 29 -19.6248 2.00000 30 -19.6166 2.00000 31 -19.5789 2.00000 32 -19.5691 2.00000 33 -19.5639 2.00000 34 -19.5498 2.00000 35 -19.5458 2.00000 36 -19.4891 2.00000 37 -19.3648 2.00000 38 -19.3469 2.00000 39 -19.3137 2.00000 40 -19.3105 2.00000 41 -19.3002 2.00000 42 -19.2998 2.00000 43 -19.2516 2.00000 44 -19.2433 2.00000 45 -19.2391 2.00000 46 -19.2231 2.00000 47 -19.1936 2.00000 48 -19.1892 2.00000 49 -19.1671 2.00000 50 -19.1456 2.00000 51 -18.8979 2.00000 52 -18.8555 2.00000 53 -18.8348 2.00000 54 -18.8187 2.00000 55 -18.8093 2.00000 56 -18.7929 2.00000 57 -18.7698 2.00000 58 -18.7682 2.00000 59 -18.7384 2.00000 60 -18.7256 2.00000 61 -18.6856 2.00000 62 -18.6699 2.00000 63 -13.4448 2.00000 64 -13.4448 2.00000 65 -13.1235 2.00000 66 -13.1200 2.00000 67 -12.8895 2.00000 68 -12.8860 2.00000 69 -12.7474 2.00000 70 -12.7431 2.00000 71 -11.6113 2.00000 72 -11.6110 2.00000 73 -11.5880 2.00000 74 -11.5862 2.00000 75 -11.5513 2.00000 76 -11.5507 2.00000 77 -11.1631 2.00000 78 -11.1553 2.00000 79 -11.1421 2.00000 80 -11.1351 2.00000 81 -11.1204 2.00000 82 -11.1166 2.00000 83 -11.1106 2.00000 84 -11.1019 2.00000 85 -11.0911 2.00000 86 -11.0849 2.00000 87 -11.0688 2.00000 88 -11.0661 2.00000 89 -11.0422 2.00000 90 -11.0416 2.00000 91 -11.0403 2.00000 92 -11.0376 2.00000 93 -11.0287 2.00000 94 -11.0272 2.00000 95 -9.5611 2.00000 96 -9.3688 2.00000 97 -9.3246 2.00000 98 -9.1449 2.00000 99 -8.9973 2.00000 100 -8.7961 2.00000 101 -8.7894 2.00000 102 -8.6443 2.00000 103 -8.0364 2.00000 104 -7.9922 2.00000 105 -7.8204 2.00000 106 -7.7477 2.00000 107 -7.7434 2.00000 108 -7.7302 2.00000 109 -7.6895 2.00000 110 -7.6803 2.00000 111 -7.5696 2.00000 112 -7.5515 2.00000 113 -7.5270 2.00000 114 -7.5218 2.00000 115 -7.4698 2.00000 116 -7.4410 2.00000 117 -7.4327 2.00000 118 -7.3870 2.00000 119 -7.3407 2.00000 120 -7.3120 2.00000 121 -7.2918 2.00000 122 -7.2531 2.00000 123 -7.1409 2.00000 124 -7.1280 2.00000 125 -7.0513 2.00000 126 -6.9659 2.00000 127 -6.9586 2.00000 128 -6.9454 2.00000 129 -6.7695 2.00000 130 -6.7537 2.00000 131 -6.6760 2.00000 132 -6.6489 2.00000 133 -6.6416 2.00000 134 -6.6032 2.00000 135 -6.5893 2.00000 136 -6.5060 2.00000 137 -6.4484 2.00000 138 -6.3274 2.00000 139 -6.2712 2.00000 140 -6.2601 2.00000 141 -6.2281 2.00000 142 -6.1624 2.00000 143 -6.1412 2.00000 144 -6.0694 2.00000 145 -5.8972 2.00000 146 -5.8807 2.00000 147 -5.7153 2.00000 148 -5.6574 2.00000 149 -5.4310 2.00000 150 -5.3665 2.00000 151 -5.1890 2.00000 152 -5.1833 2.00000 153 -5.0432 2.00000 154 -4.9586 2.00000 155 -4.9319 2.00000 156 -4.7972 2.00000 157 -4.7817 2.00000 158 -4.7771 2.00000 159 -4.6740 2.00000 160 -4.6611 2.00000 161 -4.6132 2.00000 162 -4.5890 2.00000 163 -4.5202 2.00000 164 -4.4271 2.00000 165 -4.3301 2.00000 166 -4.2901 2.00000 167 -4.2299 2.00000 168 -4.1994 2.00000 169 -3.8769 2.00000 170 -3.8683 2.00000 171 -3.8121 2.00000 172 -3.7612 2.00000 173 -3.6704 2.00000 174 -3.6609 2.00000 175 -3.5947 2.00000 176 -3.5441 2.00000 177 -3.4090 2.00000 178 -3.3687 2.00000 179 -3.3347 2.00000 180 -3.3192 2.00000 181 -3.2818 2.00000 182 -3.2709 2.00000 183 -3.2507 2.00000 184 -3.2312 2.00000 185 -3.2075 2.00000 186 -3.1902 2.00000 187 -3.1723 2.00000 188 -3.1707 2.00000 189 -3.1494 2.00000 190 -3.1365 2.00000 191 -3.0601 2.00000 192 -3.0579 2.00000 193 -3.0186 2.00000 194 -3.0153 2.00000 195 -2.8879 2.00000 196 -2.8525 2.00000 197 -2.8524 2.00000 198 -2.8314 2.00000 199 -2.8162 2.00000 200 -2.7592 2.00000 201 -2.7203 2.00000 202 -2.6828 2.00000 203 -2.5718 2.00000 204 -2.5673 2.00000 205 -2.5664 2.00000 206 -2.5542 2.00000 207 -2.4819 2.00000 208 -2.4816 2.00000 209 -2.3642 2.00000 210 -2.3358 2.00000 211 -2.2819 2.00000 212 -2.2757 2.00000 213 -2.2726 2.00000 214 -2.2465 2.00000 215 -2.2214 2.00000 216 -2.2208 2.00000 217 -2.1748 2.00000 218 -2.0810 2.00000 219 -1.9849 2.00000 220 -1.9572 2.00000 221 -1.8664 2.00000 222 -1.8589 2.00000 223 -1.8080 2.00000 224 -1.7926 2.00000 225 -1.7848 2.00000 226 -1.7527 2.00000 227 -1.7501 2.00000 228 -1.6817 2.00000 229 -1.6232 2.00000 230 -1.6069 2.00000 231 -1.5649 2.00000 232 -1.5480 2.00000 233 -1.5452 2.00000 234 -1.5117 2.00000 235 -1.4616 2.00000 236 -1.4615 2.00000 237 -1.4222 2.00000 238 -1.3665 2.00000 239 -1.3642 2.00000 240 -1.3297 2.00000 241 -1.3156 2.00000 242 -1.3035 2.00000 243 -1.2699 2.00000 244 -1.2653 2.00000 245 -1.2636 2.00000 246 -1.2273 2.00000 247 -1.2226 2.00000 248 -1.1981 2.00000 249 -1.1446 2.00000 250 -1.1224 2.00000 251 -1.0941 2.00000 252 -1.0703 2.00000 253 -1.0576 2.00000 254 -1.0557 2.00000 255 -1.0401 2.00000 256 -1.0041 2.00000 257 -0.9864 2.00000 258 -0.9733 2.00000 259 -0.9719 2.00000 260 -0.9660 2.00000 261 -0.8868 2.00000 262 -0.8855 2.00000 263 -0.8851 2.00000 264 -0.8765 2.00000 265 -0.8251 2.00000 266 -0.8205 2.00000 267 -0.7711 2.00000 268 -0.7287 2.00000 269 -0.7183 2.00000 270 -0.6579 2.00000 271 -0.6555 2.00000 272 -0.6377 2.00000 273 -0.6174 2.00000 274 -0.6031 2.00000 275 -0.5713 2.00000 276 -0.5439 2.00000 277 -0.4652 2.00000 278 -0.4557 2.00000 279 -0.3632 2.00000 280 -0.3191 2.00000 281 5.1934 0.00000 282 5.4517 0.00000 283 6.1973 0.00000 284 6.2229 0.00000 285 6.3133 0.00000 286 6.3406 0.00000 287 6.6844 0.00000 288 6.7015 0.00000 289 6.8157 0.00000 290 6.8247 0.00000 291 7.0326 0.00000 292 7.0901 0.00000 293 7.1689 0.00000 294 7.1930 0.00000 295 7.1949 0.00000 296 7.2853 0.00000 297 7.2927 0.00000 298 7.3825 0.00000 299 7.5298 0.00000 300 7.5980 0.00000 301 7.6357 0.00000 302 7.6552 0.00000 303 7.6845 0.00000 304 7.7401 0.00000 305 7.7834 0.00000 306 7.8736 0.00000 307 7.9018 0.00000 308 7.9297 0.00000 309 7.9426 0.00000 310 7.9858 0.00000 311 8.0040 0.00000 312 8.0692 0.00000 313 8.0718 0.00000 314 8.0953 0.00000 315 8.1097 0.00000 316 8.1165 0.00000 317 8.1912 0.00000 318 8.1927 0.00000 319 8.2450 0.00000 320 8.2615 0.00000 321 8.2773 0.00000 322 8.2955 0.00000 323 8.3228 0.00000 324 8.3672 0.00000 325 8.4671 0.00000 326 8.4780 0.00000 327 8.5393 0.00000 328 8.5548 0.00000 329 8.5844 0.00000 330 8.6101 0.00000 331 8.6293 0.00000 332 8.6932 0.00000 333 8.7049 0.00000 334 8.7448 0.00000 335 8.7539 0.00000 336 8.7551 0.00000 337 8.8424 0.00000 338 8.8930 0.00000 339 8.9223 0.00000 340 8.9527 0.00000 341 8.9866 0.00000 342 8.9937 0.00000 343 9.0169 0.00000 344 9.0254 0.00000 345 9.0375 0.00000 346 9.1213 0.00000 347 9.1408 0.00000 348 9.1671 0.00000 349 9.1765 0.00000 350 9.2102 0.00000 351 9.2213 0.00000 352 9.2678 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0877 2.00000 2 -28.0877 2.00000 3 -27.6024 2.00000 4 -27.6024 2.00000 5 -27.5476 2.00000 6 -27.5476 2.00000 7 -27.5409 2.00000 8 -27.5409 2.00000 9 -23.5683 2.00000 10 -23.5599 2.00000 11 -23.4954 2.00000 12 -23.4901 2.00000 13 -23.0407 2.00000 14 -23.0345 2.00000 15 -22.9823 2.00000 16 -22.9790 2.00000 17 -19.9282 2.00000 18 -19.9156 2.00000 19 -19.8336 2.00000 20 -19.8291 2.00000 21 -19.7977 2.00000 22 -19.7975 2.00000 23 -19.7643 2.00000 24 -19.7258 2.00000 25 -19.6839 2.00000 26 -19.6727 2.00000 27 -19.6531 2.00000 28 -19.6445 2.00000 29 -19.6229 2.00000 30 -19.6208 2.00000 31 -19.5864 2.00000 32 -19.5670 2.00000 33 -19.5572 2.00000 34 -19.5511 2.00000 35 -19.5475 2.00000 36 -19.4891 2.00000 37 -19.3631 2.00000 38 -19.3481 2.00000 39 -19.3160 2.00000 40 -19.3061 2.00000 41 -19.3034 2.00000 42 -19.2986 2.00000 43 -19.2472 2.00000 44 -19.2455 2.00000 45 -19.2421 2.00000 46 -19.2266 2.00000 47 -19.1924 2.00000 48 -19.1869 2.00000 49 -19.1629 2.00000 50 -19.1499 2.00000 51 -18.8984 2.00000 52 -18.8555 2.00000 53 -18.8349 2.00000 54 -18.8192 2.00000 55 -18.8095 2.00000 56 -18.7922 2.00000 57 -18.7692 2.00000 58 -18.7681 2.00000 59 -18.7386 2.00000 60 -18.7260 2.00000 61 -18.6859 2.00000 62 -18.6699 2.00000 63 -13.4455 2.00000 64 -13.4441 2.00000 65 -13.1235 2.00000 66 -13.1198 2.00000 67 -12.8880 2.00000 68 -12.8876 2.00000 69 -12.7452 2.00000 70 -12.7451 2.00000 71 -11.6116 2.00000 72 -11.6111 2.00000 73 -11.5875 2.00000 74 -11.5867 2.00000 75 -11.5511 2.00000 76 -11.5509 2.00000 77 -11.1600 2.00000 78 -11.1598 2.00000 79 -11.1392 2.00000 80 -11.1388 2.00000 81 -11.1140 2.00000 82 -11.1133 2.00000 83 -11.1122 2.00000 84 -11.1111 2.00000 85 -11.0864 2.00000 86 -11.0862 2.00000 87 -11.0679 2.00000 88 -11.0677 2.00000 89 -11.0414 2.00000 90 -11.0412 2.00000 91 -11.0397 2.00000 92 -11.0396 2.00000 93 -11.0279 2.00000 94 -11.0277 2.00000 95 -9.5607 2.00000 96 -9.3691 2.00000 97 -9.3249 2.00000 98 -9.1464 2.00000 99 -8.9876 2.00000 100 -8.8070 2.00000 101 -8.7904 2.00000 102 -8.6408 2.00000 103 -8.0197 2.00000 104 -8.0046 2.00000 105 -7.8164 2.00000 106 -7.7615 2.00000 107 -7.7468 2.00000 108 -7.7114 2.00000 109 -7.6804 2.00000 110 -7.6403 2.00000 111 -7.6309 2.00000 112 -7.5783 2.00000 113 -7.5311 2.00000 114 -7.5184 2.00000 115 -7.4688 2.00000 116 -7.4256 2.00000 117 -7.4244 2.00000 118 -7.3836 2.00000 119 -7.3366 2.00000 120 -7.3261 2.00000 121 -7.2829 2.00000 122 -7.2431 2.00000 123 -7.1462 2.00000 124 -7.1212 2.00000 125 -7.0746 2.00000 126 -6.9508 2.00000 127 -6.9423 2.00000 128 -6.9273 2.00000 129 -6.8160 2.00000 130 -6.7547 2.00000 131 -6.7038 2.00000 132 -6.6605 2.00000 133 -6.6324 2.00000 134 -6.5829 2.00000 135 -6.5753 2.00000 136 -6.5155 2.00000 137 -6.4289 2.00000 138 -6.2991 2.00000 139 -6.2967 2.00000 140 -6.2558 2.00000 141 -6.2338 2.00000 142 -6.1574 2.00000 143 -6.1541 2.00000 144 -6.0690 2.00000 145 -5.8986 2.00000 146 -5.8798 2.00000 147 -5.6958 2.00000 148 -5.6782 2.00000 149 -5.4015 2.00000 150 -5.3761 2.00000 151 -5.2154 2.00000 152 -5.1878 2.00000 153 -5.0174 2.00000 154 -5.0063 2.00000 155 -4.8628 2.00000 156 -4.8243 2.00000 157 -4.7686 2.00000 158 -4.7274 2.00000 159 -4.7268 2.00000 160 -4.6763 2.00000 161 -4.6103 2.00000 162 -4.5849 2.00000 163 -4.4882 2.00000 164 -4.4745 2.00000 165 -4.3293 2.00000 166 -4.2957 2.00000 167 -4.2377 2.00000 168 -4.1933 2.00000 169 -3.8860 2.00000 170 -3.8650 2.00000 171 -3.8155 2.00000 172 -3.7527 2.00000 173 -3.6669 2.00000 174 -3.6617 2.00000 175 -3.5875 2.00000 176 -3.5348 2.00000 177 -3.3975 2.00000 178 -3.3941 2.00000 179 -3.3292 2.00000 180 -3.3240 2.00000 181 -3.3033 2.00000 182 -3.2733 2.00000 183 -3.2541 2.00000 184 -3.2281 2.00000 185 -3.2277 2.00000 186 -3.1791 2.00000 187 -3.1681 2.00000 188 -3.1476 2.00000 189 -3.1230 2.00000 190 -3.1219 2.00000 191 -3.0815 2.00000 192 -3.0375 2.00000 193 -3.0263 2.00000 194 -3.0160 2.00000 195 -2.8892 2.00000 196 -2.8464 2.00000 197 -2.8236 2.00000 198 -2.8227 2.00000 199 -2.7949 2.00000 200 -2.7845 2.00000 201 -2.7266 2.00000 202 -2.7216 2.00000 203 -2.5774 2.00000 204 -2.5740 2.00000 205 -2.5633 2.00000 206 -2.5567 2.00000 207 -2.4817 2.00000 208 -2.4780 2.00000 209 -2.3373 2.00000 210 -2.3097 2.00000 211 -2.2996 2.00000 212 -2.2965 2.00000 213 -2.2621 2.00000 214 -2.2391 2.00000 215 -2.2343 2.00000 216 -2.2310 2.00000 217 -2.1707 2.00000 218 -2.0984 2.00000 219 -1.9929 2.00000 220 -1.9569 2.00000 221 -1.8739 2.00000 222 -1.8393 2.00000 223 -1.8274 2.00000 224 -1.8002 2.00000 225 -1.7798 2.00000 226 -1.7522 2.00000 227 -1.7385 2.00000 228 -1.7014 2.00000 229 -1.6263 2.00000 230 -1.6156 2.00000 231 -1.5621 2.00000 232 -1.5494 2.00000 233 -1.5150 2.00000 234 -1.4999 2.00000 235 -1.4699 2.00000 236 -1.4494 2.00000 237 -1.4231 2.00000 238 -1.3747 2.00000 239 -1.3538 2.00000 240 -1.3402 2.00000 241 -1.3314 2.00000 242 -1.2888 2.00000 243 -1.2688 2.00000 244 -1.2648 2.00000 245 -1.2599 2.00000 246 -1.2372 2.00000 247 -1.2099 2.00000 248 -1.1835 2.00000 249 -1.1834 2.00000 250 -1.1101 2.00000 251 -1.1011 2.00000 252 -1.0932 2.00000 253 -1.0471 2.00000 254 -1.0419 2.00000 255 -1.0379 2.00000 256 -1.0166 2.00000 257 -0.9982 2.00000 258 -0.9603 2.00000 259 -0.9588 2.00000 260 -0.9368 2.00000 261 -0.9094 2.00000 262 -0.8985 2.00000 263 -0.8852 2.00000 264 -0.8842 2.00000 265 -0.8014 2.00000 266 -0.7989 2.00000 267 -0.7738 2.00000 268 -0.7238 2.00000 269 -0.7139 2.00000 270 -0.6575 2.00000 271 -0.6563 2.00000 272 -0.6370 2.00000 273 -0.6288 2.00000 274 -0.6173 2.00000 275 -0.5628 2.00000 276 -0.5578 2.00000 277 -0.5136 2.00000 278 -0.3854 2.00000 279 -0.3679 2.00000 280 -0.3456 2.00000 281 5.3837 0.00000 282 5.6449 0.00000 283 5.7567 0.00000 284 5.8896 0.00000 285 6.4186 0.00000 286 6.4564 0.00000 287 6.5941 0.00000 288 6.6386 0.00000 289 6.8557 0.00000 290 6.9183 0.00000 291 7.0553 0.00000 292 7.1273 0.00000 293 7.1906 0.00000 294 7.2135 0.00000 295 7.2513 0.00000 296 7.3640 0.00000 297 7.4088 0.00000 298 7.4758 0.00000 299 7.4963 0.00000 300 7.5777 0.00000 301 7.6021 0.00000 302 7.6612 0.00000 303 7.7129 0.00000 304 7.7706 0.00000 305 7.8416 0.00000 306 7.8582 0.00000 307 7.8702 0.00000 308 7.8823 0.00000 309 7.9337 0.00000 310 7.9466 0.00000 311 7.9689 0.00000 312 7.9739 0.00000 313 8.0697 0.00000 314 8.0778 0.00000 315 8.1087 0.00000 316 8.1142 0.00000 317 8.1429 0.00000 318 8.1514 0.00000 319 8.2534 0.00000 320 8.2776 0.00000 321 8.3433 0.00000 322 8.3582 0.00000 323 8.3827 0.00000 324 8.3839 0.00000 325 8.4018 0.00000 326 8.4676 0.00000 327 8.5118 0.00000 328 8.5329 0.00000 329 8.5837 0.00000 330 8.5914 0.00000 331 8.6151 0.00000 332 8.6270 0.00000 333 8.6825 0.00000 334 8.7180 0.00000 335 8.7303 0.00000 336 8.7644 0.00000 337 8.8369 0.00000 338 8.8474 0.00000 339 8.9289 0.00000 340 8.9452 0.00000 341 8.9632 0.00000 342 9.0100 0.00000 343 9.0264 0.00000 344 9.0340 0.00000 345 9.0881 0.00000 346 9.1083 0.00000 347 9.1281 0.00000 348 9.1362 0.00000 349 9.2207 0.00000 350 9.2225 0.00000 351 9.2482 0.00000 352 9.2875 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0877 2.00000 2 -28.0877 2.00000 3 -27.6024 2.00000 4 -27.6023 2.00000 5 -27.5477 2.00000 6 -27.5475 2.00000 7 -27.5409 2.00000 8 -27.5408 2.00000 9 -23.5675 2.00000 10 -23.5606 2.00000 11 -23.4963 2.00000 12 -23.4893 2.00000 13 -23.0412 2.00000 14 -23.0338 2.00000 15 -22.9818 2.00000 16 -22.9797 2.00000 17 -19.9339 2.00000 18 -19.9081 2.00000 19 -19.8330 2.00000 20 -19.8291 2.00000 21 -19.8039 2.00000 22 -19.7939 2.00000 23 -19.7583 2.00000 24 -19.7359 2.00000 25 -19.6826 2.00000 26 -19.6638 2.00000 27 -19.6533 2.00000 28 -19.6516 2.00000 29 -19.6232 2.00000 30 -19.6219 2.00000 31 -19.5846 2.00000 32 -19.5652 2.00000 33 -19.5550 2.00000 34 -19.5520 2.00000 35 -19.5510 2.00000 36 -19.4890 2.00000 37 -19.3600 2.00000 38 -19.3494 2.00000 39 -19.3202 2.00000 40 -19.3052 2.00000 41 -19.3005 2.00000 42 -19.2991 2.00000 43 -19.2482 2.00000 44 -19.2438 2.00000 45 -19.2394 2.00000 46 -19.2336 2.00000 47 -19.1943 2.00000 48 -19.1793 2.00000 49 -19.1606 2.00000 50 -19.1545 2.00000 51 -18.8978 2.00000 52 -18.8565 2.00000 53 -18.8350 2.00000 54 -18.8198 2.00000 55 -18.8096 2.00000 56 -18.7915 2.00000 57 -18.7688 2.00000 58 -18.7680 2.00000 59 -18.7385 2.00000 60 -18.7262 2.00000 61 -18.6863 2.00000 62 -18.6698 2.00000 63 -13.4462 2.00000 64 -13.4435 2.00000 65 -13.1236 2.00000 66 -13.1196 2.00000 67 -12.8890 2.00000 68 -12.8864 2.00000 69 -12.7474 2.00000 70 -12.7429 2.00000 71 -11.6119 2.00000 72 -11.6111 2.00000 73 -11.5888 2.00000 74 -11.5853 2.00000 75 -11.5511 2.00000 76 -11.5508 2.00000 77 -11.1628 2.00000 78 -11.1556 2.00000 79 -11.1426 2.00000 80 -11.1346 2.00000 81 -11.1198 2.00000 82 -11.1176 2.00000 83 -11.1100 2.00000 84 -11.1034 2.00000 85 -11.0920 2.00000 86 -11.0845 2.00000 87 -11.0690 2.00000 88 -11.0656 2.00000 89 -11.0426 2.00000 90 -11.0425 2.00000 91 -11.0399 2.00000 92 -11.0372 2.00000 93 -11.0286 2.00000 94 -11.0268 2.00000 95 -9.5570 2.00000 96 -9.3731 2.00000 97 -9.3243 2.00000 98 -9.1481 2.00000 99 -8.9809 2.00000 100 -8.8084 2.00000 101 -8.7997 2.00000 102 -8.6357 2.00000 103 -8.0320 2.00000 104 -7.9729 2.00000 105 -7.8171 2.00000 106 -7.7929 2.00000 107 -7.7452 2.00000 108 -7.7032 2.00000 109 -7.6779 2.00000 110 -7.6695 2.00000 111 -7.5990 2.00000 112 -7.5557 2.00000 113 -7.5438 2.00000 114 -7.5009 2.00000 115 -7.4680 2.00000 116 -7.4434 2.00000 117 -7.4198 2.00000 118 -7.4069 2.00000 119 -7.3463 2.00000 120 -7.3201 2.00000 121 -7.2953 2.00000 122 -7.2090 2.00000 123 -7.1701 2.00000 124 -7.1288 2.00000 125 -7.0458 2.00000 126 -6.9455 2.00000 127 -6.9342 2.00000 128 -6.9308 2.00000 129 -6.8362 2.00000 130 -6.7620 2.00000 131 -6.6938 2.00000 132 -6.6634 2.00000 133 -6.6570 2.00000 134 -6.5938 2.00000 135 -6.5518 2.00000 136 -6.5077 2.00000 137 -6.4193 2.00000 138 -6.3025 2.00000 139 -6.2891 2.00000 140 -6.2580 2.00000 141 -6.2324 2.00000 142 -6.1831 2.00000 143 -6.1342 2.00000 144 -6.0676 2.00000 145 -5.9160 2.00000 146 -5.8563 2.00000 147 -5.7053 2.00000 148 -5.6830 2.00000 149 -5.4145 2.00000 150 -5.3249 2.00000 151 -5.2483 2.00000 152 -5.1836 2.00000 153 -5.0454 2.00000 154 -4.9929 2.00000 155 -4.8958 2.00000 156 -4.7830 2.00000 157 -4.7475 2.00000 158 -4.7278 2.00000 159 -4.7064 2.00000 160 -4.6943 2.00000 161 -4.6151 2.00000 162 -4.5806 2.00000 163 -4.5369 2.00000 164 -4.4555 2.00000 165 -4.3217 2.00000 166 -4.3050 2.00000 167 -4.2373 2.00000 168 -4.1968 2.00000 169 -3.8887 2.00000 170 -3.8601 2.00000 171 -3.8222 2.00000 172 -3.7485 2.00000 173 -3.6749 2.00000 174 -3.6656 2.00000 175 -3.5414 2.00000 176 -3.5293 2.00000 177 -3.4191 2.00000 178 -3.3968 2.00000 179 -3.3331 2.00000 180 -3.3059 2.00000 181 -3.2966 2.00000 182 -3.2855 2.00000 183 -3.2707 2.00000 184 -3.2290 2.00000 185 -3.2171 2.00000 186 -3.1751 2.00000 187 -3.1501 2.00000 188 -3.1364 2.00000 189 -3.1217 2.00000 190 -3.1179 2.00000 191 -3.0802 2.00000 192 -3.0649 2.00000 193 -3.0543 2.00000 194 -3.0116 2.00000 195 -2.8875 2.00000 196 -2.8758 2.00000 197 -2.8326 2.00000 198 -2.7826 2.00000 199 -2.7768 2.00000 200 -2.7688 2.00000 201 -2.7287 2.00000 202 -2.7234 2.00000 203 -2.5892 2.00000 204 -2.5780 2.00000 205 -2.5612 2.00000 206 -2.5521 2.00000 207 -2.4704 2.00000 208 -2.4699 2.00000 209 -2.3817 2.00000 210 -2.3029 2.00000 211 -2.3014 2.00000 212 -2.2721 2.00000 213 -2.2573 2.00000 214 -2.2548 2.00000 215 -2.2478 2.00000 216 -2.2110 2.00000 217 -2.1540 2.00000 218 -2.1143 2.00000 219 -2.0003 2.00000 220 -1.9563 2.00000 221 -1.8778 2.00000 222 -1.8354 2.00000 223 -1.8343 2.00000 224 -1.8216 2.00000 225 -1.7711 2.00000 226 -1.7549 2.00000 227 -1.7316 2.00000 228 -1.7200 2.00000 229 -1.6211 2.00000 230 -1.5929 2.00000 231 -1.5643 2.00000 232 -1.5611 2.00000 233 -1.5199 2.00000 234 -1.4785 2.00000 235 -1.4574 2.00000 236 -1.4288 2.00000 237 -1.4266 2.00000 238 -1.3829 2.00000 239 -1.3817 2.00000 240 -1.3351 2.00000 241 -1.3224 2.00000 242 -1.3211 2.00000 243 -1.3152 2.00000 244 -1.2882 2.00000 245 -1.2405 2.00000 246 -1.2337 2.00000 247 -1.2153 2.00000 248 -1.1647 2.00000 249 -1.1543 2.00000 250 -1.1263 2.00000 251 -1.0828 2.00000 252 -1.0668 2.00000 253 -1.0626 2.00000 254 -1.0483 2.00000 255 -1.0167 2.00000 256 -0.9910 2.00000 257 -0.9799 2.00000 258 -0.9677 2.00000 259 -0.9509 2.00000 260 -0.9413 2.00000 261 -0.9401 2.00000 262 -0.9133 2.00000 263 -0.8991 2.00000 264 -0.8791 2.00000 265 -0.8057 2.00000 266 -0.7841 2.00000 267 -0.7687 2.00000 268 -0.7210 2.00000 269 -0.6995 2.00000 270 -0.6768 2.00000 271 -0.6521 2.00000 272 -0.6390 2.00000 273 -0.6343 2.00000 274 -0.6165 2.00000 275 -0.5719 2.00000 276 -0.5498 2.00000 277 -0.5067 2.00000 278 -0.4336 2.00000 279 -0.3570 2.00000 280 -0.3180 2.00000 281 5.4863 0.00000 282 5.6780 0.00000 283 5.8957 0.00000 284 5.9036 0.00000 285 6.1245 0.00000 286 6.1969 0.00000 287 6.3966 0.00000 288 6.7766 0.00000 289 6.9403 0.00000 290 6.9662 0.00000 291 7.1637 0.00000 292 7.1978 0.00000 293 7.2012 0.00000 294 7.2124 0.00000 295 7.3206 0.00000 296 7.3540 0.00000 297 7.4097 0.00000 298 7.4497 0.00000 299 7.5736 0.00000 300 7.5952 0.00000 301 7.6479 0.00000 302 7.6736 0.00000 303 7.7186 0.00000 304 7.7527 0.00000 305 7.7881 0.00000 306 7.8250 0.00000 307 7.8744 0.00000 308 7.8807 0.00000 309 7.9086 0.00000 310 7.9419 0.00000 311 7.9845 0.00000 312 8.0264 0.00000 313 8.0335 0.00000 314 8.0912 0.00000 315 8.1184 0.00000 316 8.1296 0.00000 317 8.1339 0.00000 318 8.1771 0.00000 319 8.1988 0.00000 320 8.2761 0.00000 321 8.2885 0.00000 322 8.3096 0.00000 323 8.3110 0.00000 324 8.4048 0.00000 325 8.4141 0.00000 326 8.4323 0.00000 327 8.5051 0.00000 328 8.5337 0.00000 329 8.5703 0.00000 330 8.6618 0.00000 331 8.6701 0.00000 332 8.6753 0.00000 333 8.7144 0.00000 334 8.7309 0.00000 335 8.7493 0.00000 336 8.8221 0.00000 337 8.8304 0.00000 338 8.8577 0.00000 339 8.8822 0.00000 340 8.9414 0.00000 341 8.9455 0.00000 342 8.9829 0.00000 343 8.9914 0.00000 344 9.0398 0.00000 345 9.0632 0.00000 346 9.0966 0.00000 347 9.1310 0.00000 348 9.1871 0.00000 349 9.2330 0.00000 350 9.2368 0.00000 351 9.2576 0.00000 352 9.2626 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.129 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.129 -2.146 -0.000 -0.002 -0.002 -0.000 -0.001 -0.002 -0.000 -0.000 -16.753 0.000 -0.000 -16.506 0.000 -0.000 -0.001 -0.002 0.000 -16.754 0.001 0.000 -16.507 0.001 -0.002 -0.002 -0.000 0.001 -16.755 -0.000 0.001 -16.509 -0.000 -0.000 -16.506 0.000 -0.000 -16.256 0.000 -0.000 -0.001 -0.001 0.000 -16.507 0.001 0.000 -16.257 0.001 -0.001 -0.002 -0.000 0.001 -16.509 -0.000 0.001 -16.258 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.031 0.000 0.020 0.031 0.000 0.000 -0.000 -0.001 0.001 -0.006 0.218 0.000 0.094 0.040 0.000 -0.081 -0.022 0.000 0.000 0.003 0.000 -0.002 0.000 0.000 3.354 0.000 0.000 -1.326 0.000 0.000 0.033 0.015 0.000 0.000 0.000 -0.020 0.094 0.000 3.325 0.031 0.000 -1.315 -0.020 0.000 0.000 0.036 -0.015 -0.010 -0.031 0.040 0.000 0.031 3.175 0.000 -0.020 -1.178 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 -1.326 0.000 0.000 1.310 0.000 0.000 -0.026 -0.013 0.000 0.000 0.000 0.020 -0.081 0.000 -1.315 -0.020 0.000 1.315 0.009 0.000 0.000 -0.029 0.016 0.009 0.031 -0.022 0.000 -0.020 -1.178 0.000 0.009 1.191 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 -0.000 0.003 0.000 0.036 -0.024 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.015 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.010 0.000 0.000 0.009 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2988032 Edisp (eV): -12.59891 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.30333 1157.30333 1157.30333 Ewald -5234.45458 -8183.51800 -7482.29325 0.00000 -0.00000 424.23407 Hartree 5985.24120 3899.65385 4284.88023 -0.00001 0.00000 288.85455 E(xc) -2509.84238 -2513.69762 -2512.02668 0.00013 0.00002 1.21171 Local -9036.06225 -4179.83690 -5127.93749 0.00178 0.00001 -686.91306 n-local -688.22858 -695.96591 -691.29047 -0.01459 0.00047 -1.04157 augment 157.47220 168.55748 158.34915 -0.00228 0.00030 -1.07237 Kinetic 10182.55671 10362.12908 10226.45621 0.06242 -0.00045 -25.62158 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87791 -14.46606 -13.74648 -0.00000 0.00000 0.38836 ------------------------------------------------------------------------------------- Total 0.10774 0.15926 -0.30544 0.00000 0.00000 0.04011 in kB 0.11570 0.17102 -0.32799 0.00000 0.00000 0.04307 external pressure = -0.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.03 direct lattice vectors reciprocal lattice vectors 19.664041019 0.000000000 -0.073831776 0.050871301 -0.062296786 0.004541990 9.832020509 8.026096193 -0.036915888 0.000000000 0.124593573 0.000000000 -0.844344697 0.000000000 9.456848343 0.000397164 0.000000000 0.105778935 length of vectors 19.664179625 12.692053033 9.494466734 0.080556865 0.124593573 0.105779680 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.301E-05 0.542E+02 0.131E+03 0.153E-10 -.548E+02 0.736E+00 0.000E+00 0.554E+00 0.155E-02 -.119E-06 -.593E-03 0.132E+03 -.301E-05 -.542E+02 -.131E+03 -.131E-10 0.548E+02 -.736E+00 0.000E+00 -.554E+00 -.155E-02 0.119E-06 0.593E-03 -.133E+03 0.841E-06 0.517E+02 0.132E+03 0.844E-11 -.523E+02 0.112E+01 0.169E-20 0.461E+00 0.209E-02 0.140E-06 0.180E-02 0.133E+03 -.841E-06 -.517E+02 -.132E+03 -.300E-11 0.523E+02 -.112E+01 -.169E-20 -.461E+00 -.209E-02 -.140E-06 -.180E-02 -.319E+02 -.768E+02 -.638E+02 0.315E+02 0.762E+02 0.645E+02 0.397E+00 0.604E+00 -.583E+00 0.493E-02 -.219E-02 0.269E-02 0.319E+02 -.768E+02 0.638E+02 -.315E+02 0.762E+02 -.645E+02 -.397E+00 0.604E+00 0.583E+00 -.493E-02 -.219E-02 -.269E-02 0.319E+02 0.768E+02 0.638E+02 -.315E+02 -.762E+02 -.645E+02 -.397E+00 -.604E+00 0.583E+00 -.493E-02 0.219E-02 -.269E-02 -.319E+02 0.768E+02 -.638E+02 0.315E+02 -.762E+02 0.645E+02 0.397E+00 -.604E+00 -.583E+00 0.493E-02 0.219E-02 0.269E-02 -.744E-12 0.505E-13 -.202E-11 0.113E-12 0.173E-12 0.833E-13 0.868E-26 0.000E+00 0.000E+00 0.110E-13 0.560E-12 0.737E-12 -.237E-13 0.164E-12 0.298E-13 0.276E-12 -.190E-11 0.690E-14 -.113E-25 0.000E+00 0.129E-25 -.653E-12 0.914E-14 0.785E-12 -.451E-13 -.625E-13 -.141E-13 0.238E-11 0.322E-11 -.116E-11 0.808E-27 0.000E+00 0.000E+00 -.206E-12 0.297E-12 0.993E-12 -.404E-12 -.306E-12 0.187E-11 0.179E-11 -.337E-11 -.137E-11 -.404E-27 0.000E+00 0.129E-25 -.144E-11 -.151E-11 0.613E-12 -.134E+01 0.497E+01 0.756E+01 0.128E+01 -.489E+01 -.832E+01 0.628E-01 -.566E-01 0.729E+00 -.165E-03 0.347E-04 -.737E-04 0.134E+01 0.497E+01 -.756E+01 -.128E+01 -.489E+01 0.832E+01 -.628E-01 -.566E-01 -.729E+00 0.165E-03 0.348E-04 0.737E-04 0.134E+01 -.497E+01 -.756E+01 -.128E+01 0.489E+01 0.832E+01 -.628E-01 0.566E-01 -.729E+00 0.165E-03 -.347E-04 0.737E-04 -.134E+01 -.497E+01 0.756E+01 0.128E+01 0.489E+01 -.832E+01 0.628E-01 0.566E-01 0.729E+00 -.165E-03 -.348E-04 -.737E-04 -.637E+02 -.613E+01 -.134E+01 0.629E+02 0.471E+01 0.266E+01 0.869E+00 0.144E+01 -.133E+01 0.333E-02 -.378E-04 0.425E-03 0.637E+02 -.613E+01 0.134E+01 -.629E+02 0.471E+01 -.266E+01 -.869E+00 0.144E+01 0.133E+01 -.333E-02 -.377E-04 -.425E-03 0.637E+02 0.613E+01 0.134E+01 -.629E+02 -.471E+01 -.266E+01 -.869E+00 -.144E+01 0.133E+01 -.333E-02 0.378E-04 -.425E-03 -.637E+02 0.613E+01 -.134E+01 0.629E+02 -.471E+01 0.266E+01 0.869E+00 -.144E+01 -.133E+01 0.333E-02 0.377E-04 0.425E-03 0.390E+02 0.568E+01 0.739E+01 -.412E+02 -.561E+01 -.670E+01 0.218E+01 -.760E-01 -.693E+00 -.588E-02 0.102E-02 -.204E-04 -.390E+02 0.568E+01 -.739E+01 0.412E+02 -.561E+01 0.670E+01 -.218E+01 -.760E-01 0.693E+00 0.588E-02 0.102E-02 0.203E-04 -.390E+02 -.568E+01 -.739E+01 0.412E+02 0.561E+01 0.670E+01 -.218E+01 0.760E-01 0.693E+00 0.588E-02 -.102E-02 0.204E-04 0.390E+02 -.568E+01 0.739E+01 -.412E+02 0.561E+01 -.670E+01 0.218E+01 0.760E-01 -.693E+00 -.588E-02 -.102E-02 -.203E-04 0.281E+02 -.348E-05 -.574E+02 -.286E+02 -.130E-11 0.576E+02 0.490E+00 0.000E+00 -.231E+00 0.100E-03 -.204E-06 0.218E-02 -.281E+02 0.348E-05 0.574E+02 0.286E+02 0.204E-11 -.576E+02 -.490E+00 0.000E+00 0.231E+00 -.100E-03 0.204E-06 -.218E-02 0.144E+02 -.114E-05 0.825E+02 -.145E+02 0.970E-12 -.831E+02 0.110E+00 0.000E+00 0.640E+00 0.456E-02 0.173E-06 0.579E-02 -.144E+02 0.114E-05 -.825E+02 0.145E+02 -.211E-11 0.831E+02 -.110E+00 0.000E+00 -.640E+00 -.456E-02 -.173E-06 -.579E-02 0.223E+02 -.831E+02 0.316E+02 -.225E+02 0.833E+02 -.321E+02 0.282E+00 -.158E+00 0.376E+00 0.514E-02 0.423E-03 -.438E-02 -.223E+02 -.831E+02 -.316E+02 0.225E+02 0.833E+02 0.321E+02 -.282E+00 -.158E+00 -.376E+00 -.514E-02 0.423E-03 0.438E-02 -.223E+02 0.831E+02 -.316E+02 0.225E+02 -.833E+02 0.321E+02 -.282E+00 0.158E+00 -.376E+00 -.514E-02 -.423E-03 0.438E-02 0.223E+02 0.831E+02 0.316E+02 -.225E+02 -.833E+02 -.321E+02 0.282E+00 0.158E+00 0.376E+00 0.514E-02 -.423E-03 -.438E-02 0.306E+02 -.205E+03 0.102E+03 -.407E+02 0.240E+03 -.121E+03 0.102E+02 -.348E+02 0.197E+02 0.695E-02 -.851E-03 0.388E-02 -.306E+02 -.205E+03 -.102E+03 0.407E+02 0.240E+03 0.121E+03 -.102E+02 -.348E+02 -.197E+02 -.695E-02 -.851E-03 -.388E-02 -.306E+02 0.205E+03 -.102E+03 0.407E+02 -.240E+03 0.121E+03 -.102E+02 0.348E+02 -.197E+02 -.695E-02 0.851E-03 -.388E-02 0.306E+02 0.205E+03 0.102E+03 -.407E+02 -.240E+03 -.121E+03 0.102E+02 0.348E+02 0.197E+02 0.695E-02 0.851E-03 0.388E-02 -.307E+01 0.217E+03 0.126E+03 -.650E+01 -.251E+03 -.148E+03 0.960E+01 0.345E+02 0.225E+02 0.320E-02 0.828E-03 0.226E-02 0.307E+01 0.217E+03 -.126E+03 0.650E+01 -.251E+03 0.148E+03 -.960E+01 0.345E+02 -.225E+02 -.320E-02 0.828E-03 -.226E-02 0.307E+01 -.217E+03 -.126E+03 0.650E+01 0.251E+03 0.148E+03 -.960E+01 -.345E+02 -.225E+02 -.320E-02 -.828E-03 -.226E-02 -.307E+01 -.217E+03 0.126E+03 -.650E+01 0.251E+03 -.148E+03 0.960E+01 -.345E+02 0.225E+02 0.320E-02 -.828E-03 0.226E-02 0.276E+02 -.781E+01 -.250E+03 -.419E+02 0.797E+01 0.292E+03 0.144E+02 -.187E+00 -.421E+02 0.935E-04 -.289E-02 0.239E-02 -.276E+02 -.781E+01 0.250E+03 0.419E+02 0.797E+01 -.292E+03 -.144E+02 -.187E+00 0.421E+02 -.934E-04 -.289E-02 -.239E-02 -.276E+02 0.781E+01 0.250E+03 0.419E+02 -.797E+01 -.292E+03 -.144E+02 0.187E+00 0.421E+02 -.935E-04 0.289E-02 -.239E-02 0.276E+02 0.781E+01 -.250E+03 -.419E+02 -.797E+01 0.292E+03 0.144E+02 0.187E+00 -.421E+02 0.934E-04 0.289E-02 0.239E-02 -.180E+02 -.205E+03 0.113E+03 0.992E+01 0.239E+03 -.131E+03 0.810E+01 -.340E+02 0.182E+02 0.234E-02 0.751E-02 0.266E-02 0.180E+02 -.205E+03 -.113E+03 -.992E+01 0.239E+03 0.131E+03 -.810E+01 -.340E+02 -.182E+02 -.234E-02 0.751E-02 -.266E-02 0.180E+02 0.205E+03 -.113E+03 -.992E+01 -.239E+03 0.131E+03 -.810E+01 0.340E+02 -.182E+02 -.234E-02 -.751E-02 -.266E-02 -.180E+02 0.205E+03 0.113E+03 0.992E+01 -.239E+03 -.131E+03 0.810E+01 0.340E+02 0.182E+02 0.234E-02 -.751E-02 0.266E-02 0.243E+02 0.199E+03 0.107E+03 -.352E+02 -.233E+03 -.126E+03 0.110E+02 0.343E+02 0.183E+02 0.753E-02 0.420E-02 0.205E-02 -.243E+02 0.199E+03 -.107E+03 0.352E+02 -.233E+03 0.126E+03 -.110E+02 0.343E+02 -.183E+02 -.753E-02 0.420E-02 -.205E-02 -.243E+02 -.199E+03 -.107E+03 0.352E+02 0.233E+03 0.126E+03 -.110E+02 -.343E+02 -.183E+02 -.753E-02 -.420E-02 -.205E-02 0.243E+02 -.199E+03 0.107E+03 -.352E+02 0.233E+03 -.126E+03 0.110E+02 -.343E+02 0.183E+02 0.753E-02 -.420E-02 0.205E-02 0.393E+02 0.473E+01 -.212E+03 -.509E+02 -.292E+01 0.250E+03 0.117E+02 -.181E+01 -.378E+02 0.761E-02 0.834E-03 -.646E-02 -.393E+02 0.473E+01 0.212E+03 0.509E+02 -.292E+01 -.250E+03 -.117E+02 -.181E+01 0.378E+02 -.761E-02 0.834E-03 0.646E-02 -.393E+02 -.473E+01 0.212E+03 0.509E+02 0.292E+01 -.250E+03 -.117E+02 0.181E+01 0.378E+02 -.761E-02 -.834E-03 0.646E-02 0.393E+02 -.473E+01 -.212E+03 -.509E+02 0.292E+01 0.250E+03 0.117E+02 0.181E+01 -.378E+02 0.761E-02 -.834E-03 -.646E-02 -.251E+03 -.487E+02 -.887E+01 0.292E+03 0.548E+02 0.120E+02 -.408E+02 -.612E+01 -.311E+01 0.401E-02 -.282E-02 0.200E-02 0.251E+03 -.487E+02 0.887E+01 -.292E+03 0.548E+02 -.120E+02 0.408E+02 -.612E+01 0.311E+01 -.400E-02 -.282E-02 -.200E-02 0.251E+03 0.487E+02 0.887E+01 -.292E+03 -.548E+02 -.120E+02 0.408E+02 0.612E+01 0.311E+01 -.401E-02 0.282E-02 -.200E-02 -.251E+03 0.487E+02 -.887E+01 0.292E+03 -.548E+02 0.120E+02 -.408E+02 0.612E+01 -.311E+01 0.400E-02 0.282E-02 0.200E-02 -.265E+03 0.180E+02 0.196E+01 0.312E+03 -.186E+02 -.120E+01 -.467E+02 0.584E+00 -.774E+00 0.755E-02 0.644E-02 -.258E-02 0.265E+03 0.180E+02 -.196E+01 -.312E+03 -.186E+02 0.120E+01 0.467E+02 0.584E+00 0.774E+00 -.756E-02 0.644E-02 0.258E-02 0.265E+03 -.180E+02 -.196E+01 -.312E+03 0.186E+02 0.120E+01 0.467E+02 -.584E+00 0.774E+00 -.755E-02 -.644E-02 0.258E-02 -.265E+03 -.180E+02 0.196E+01 0.312E+03 0.186E+02 -.120E+01 -.467E+02 -.584E+00 -.774E+00 0.756E-02 -.644E-02 -.258E-02 -.637E+00 0.602E-05 -.114E+03 -.103E+02 -.206E-11 0.789E+02 0.110E+02 0.000E+00 0.348E+02 0.177E-01 -.762E-06 -.194E-02 0.637E+00 -.602E-05 0.114E+03 0.103E+02 -.366E-11 -.789E+02 -.110E+02 0.000E+00 -.348E+02 -.177E-01 0.762E-06 0.194E-02 0.330E+01 0.532E-05 -.117E+03 -.884E+01 -.401E-12 0.839E+02 0.554E+01 -.271E-19 0.328E+02 0.677E-02 -.357E-06 -.206E-02 -.330E+01 -.532E-05 0.117E+03 0.884E+01 0.143E-11 -.839E+02 -.554E+01 0.271E-19 -.328E+02 -.677E-02 0.357E-06 0.206E-02 0.196E+02 0.562E+02 -.180E+00 -.221E+02 -.240E+02 -.106E+02 0.251E+01 -.322E+02 0.109E+02 0.743E-02 -.116E-02 -.424E-03 -.196E+02 0.562E+02 0.180E+00 0.221E+02 -.240E+02 0.106E+02 -.251E+01 -.322E+02 -.109E+02 -.743E-02 -.116E-02 0.424E-03 -.196E+02 -.562E+02 0.180E+00 0.221E+02 0.240E+02 0.106E+02 -.251E+01 0.322E+02 -.109E+02 -.743E-02 0.116E-02 0.424E-03 0.196E+02 -.562E+02 -.180E+00 -.221E+02 0.240E+02 -.106E+02 0.251E+01 0.322E+02 0.109E+02 0.743E-02 0.116E-02 -.424E-03 0.174E+02 -.108E+03 0.155E+03 -.525E+02 0.101E+03 -.173E+03 0.351E+02 0.722E+01 0.183E+02 0.554E-02 -.409E-02 0.138E-01 -.174E+02 -.108E+03 -.155E+03 0.525E+02 0.101E+03 0.173E+03 -.351E+02 0.722E+01 -.183E+02 -.554E-02 -.409E-02 -.138E-01 -.174E+02 0.108E+03 -.155E+03 0.525E+02 -.101E+03 0.173E+03 -.351E+02 -.722E+01 -.183E+02 -.554E-02 0.409E-02 -.138E-01 0.174E+02 0.108E+03 0.155E+03 -.525E+02 -.101E+03 -.173E+03 0.351E+02 -.722E+01 0.183E+02 0.554E-02 0.409E-02 0.138E-01 0.214E+02 0.144E+03 0.213E+02 -.543E+02 -.136E+03 -.734E+01 0.329E+02 -.859E+01 -.140E+02 0.113E-02 0.142E-02 0.649E-02 -.214E+02 0.144E+03 -.213E+02 0.543E+02 -.136E+03 0.734E+01 -.329E+02 -.859E+01 0.140E+02 -.113E-02 0.142E-02 -.649E-02 -.214E+02 -.144E+03 -.213E+02 0.543E+02 0.136E+03 0.734E+01 -.329E+02 0.859E+01 0.140E+02 -.113E-02 -.142E-02 -.649E-02 0.214E+02 -.144E+03 0.213E+02 -.543E+02 0.136E+03 -.734E+01 0.329E+02 0.859E+01 -.140E+02 0.113E-02 -.142E-02 0.649E-02 -.196E+02 0.380E+02 -.277E+02 0.402E+02 -.159E+02 0.400E+02 -.206E+02 -.222E+02 -.123E+02 0.236E-02 -.166E-02 -.568E-02 0.196E+02 0.380E+02 0.277E+02 -.402E+02 -.159E+02 -.400E+02 0.206E+02 -.222E+02 0.123E+02 -.236E-02 -.166E-02 0.568E-02 0.196E+02 -.380E+02 0.277E+02 -.402E+02 0.159E+02 -.400E+02 0.206E+02 0.222E+02 0.123E+02 -.236E-02 0.166E-02 0.568E-02 -.196E+02 -.380E+02 -.277E+02 0.402E+02 0.159E+02 0.400E+02 -.206E+02 0.222E+02 -.123E+02 0.236E-02 0.166E-02 -.568E-02 0.301E+02 0.151E-04 -.506E+02 -.585E+02 0.224E-11 0.278E+02 0.284E+02 0.000E+00 0.228E+02 0.868E-02 -.106E-06 -.999E-02 -.301E+02 -.151E-04 0.506E+02 0.585E+02 -.153E-11 -.278E+02 -.284E+02 0.000E+00 -.228E+02 -.868E-02 0.106E-06 0.999E-02 -.698E+02 0.190E-05 -.434E+02 0.776E+02 -.101E-12 0.457E+02 -.778E+01 0.000E+00 -.218E+01 0.973E-03 -.182E-06 -.474E-03 0.698E+02 -.190E-05 0.434E+02 -.776E+02 -.457E-12 -.457E+02 0.778E+01 0.000E+00 0.218E+01 -.973E-03 0.182E-06 0.474E-03 0.395E+02 -.752E-06 -.852E+02 -.443E+02 -.294E-12 0.921E+02 0.483E+01 0.000E+00 -.694E+01 0.706E-03 -.439E-07 0.279E-03 -.395E+02 0.752E-06 0.852E+02 0.443E+02 -.300E-12 -.921E+02 -.483E+01 0.000E+00 0.694E+01 -.706E-03 0.439E-07 -.279E-03 -.545E+02 0.448E-05 -.386E+02 0.614E+02 0.171E-12 0.412E+02 -.691E+01 0.000E+00 -.259E+01 0.883E-03 -.276E-07 -.341E-03 0.545E+02 -.448E-05 0.386E+02 -.614E+02 -.400E-13 -.412E+02 0.691E+01 0.000E+00 0.259E+01 -.883E-03 0.276E-07 0.341E-03 0.466E+02 0.613E-07 -.918E+02 -.516E+02 -.336E-12 0.986E+02 0.499E+01 0.000E+00 -.680E+01 0.297E-03 -.147E-07 0.220E-04 -.466E+02 -.613E-07 0.918E+02 0.516E+02 0.603E-12 -.986E+02 -.499E+01 0.000E+00 0.680E+01 -.297E-03 0.147E-07 -.220E-04 -.357E+02 0.284E+02 -.481E+02 0.401E+02 -.304E+02 0.532E+02 -.435E+01 0.198E+01 -.507E+01 -.328E-04 0.247E-04 0.112E-03 0.357E+02 0.284E+02 0.481E+02 -.401E+02 -.304E+02 -.532E+02 0.435E+01 0.198E+01 0.507E+01 0.329E-04 0.247E-04 -.112E-03 0.357E+02 -.284E+02 0.481E+02 -.401E+02 0.304E+02 -.532E+02 0.435E+01 -.198E+01 0.507E+01 0.328E-04 -.247E-04 -.112E-03 -.357E+02 -.284E+02 -.481E+02 0.401E+02 0.304E+02 0.532E+02 -.435E+01 -.198E+01 -.507E+01 -.329E-04 -.247E-04 0.112E-03 0.432E+02 0.662E+02 0.175E+02 -.479E+02 -.724E+02 -.191E+02 0.465E+01 0.608E+01 0.162E+01 0.742E-03 -.216E-03 0.206E-03 -.432E+02 0.662E+02 -.175E+02 0.479E+02 -.724E+02 0.191E+02 -.465E+01 0.608E+01 -.162E+01 -.742E-03 -.216E-03 -.206E-03 -.432E+02 -.662E+02 -.175E+02 0.479E+02 0.724E+02 0.191E+02 -.465E+01 -.608E+01 -.162E+01 -.742E-03 0.216E-03 -.206E-03 0.432E+02 -.662E+02 0.175E+02 -.479E+02 0.724E+02 -.191E+02 0.465E+01 -.608E+01 0.162E+01 0.742E-03 0.216E-03 0.206E-03 -.627E+02 -.189E+02 0.462E+02 0.697E+02 0.186E+02 -.498E+02 -.698E+01 0.349E+00 0.357E+01 0.121E-02 -.337E-03 0.503E-03 0.627E+02 -.189E+02 -.462E+02 -.697E+02 0.186E+02 0.498E+02 0.698E+01 0.349E+00 -.357E+01 -.121E-02 -.337E-03 -.503E-03 0.627E+02 0.189E+02 -.462E+02 -.697E+02 -.186E+02 0.498E+02 0.698E+01 -.349E+00 -.357E+01 -.121E-02 0.337E-03 -.503E-03 -.627E+02 0.189E+02 0.462E+02 0.697E+02 -.186E+02 -.498E+02 -.698E+01 -.349E+00 0.357E+01 0.121E-02 0.337E-03 0.503E-03 -.190E+02 -.467E+02 -.232E+02 0.202E+02 0.503E+02 0.301E+02 -.125E+01 -.366E+01 -.686E+01 0.260E-03 -.303E-03 0.452E-03 0.190E+02 -.467E+02 0.232E+02 -.202E+02 0.503E+02 -.301E+02 0.125E+01 -.366E+01 0.686E+01 -.260E-03 -.303E-03 -.452E-03 0.190E+02 0.467E+02 0.232E+02 -.202E+02 -.503E+02 -.301E+02 0.125E+01 0.366E+01 0.686E+01 -.260E-03 0.303E-03 -.452E-03 -.190E+02 0.467E+02 -.232E+02 0.202E+02 -.503E+02 0.301E+02 -.125E+01 0.366E+01 -.686E+01 0.260E-03 0.303E-03 0.452E-03 -.331E+02 0.152E+02 0.586E+02 0.363E+02 -.126E+02 -.656E+02 -.310E+01 -.268E+01 0.697E+01 0.487E-03 0.373E-03 0.123E-03 0.331E+02 0.152E+02 -.586E+02 -.363E+02 -.126E+02 0.656E+02 0.310E+01 -.268E+01 -.697E+01 -.487E-03 0.373E-03 -.123E-03 0.331E+02 -.152E+02 -.586E+02 -.363E+02 0.126E+02 0.656E+02 0.310E+01 0.268E+01 -.697E+01 -.487E-03 -.373E-03 -.123E-03 -.331E+02 -.152E+02 0.586E+02 0.363E+02 0.126E+02 -.656E+02 -.310E+01 0.268E+01 0.697E+01 0.487E-03 -.373E-03 0.123E-03 -.424E+02 0.680E+02 -.122E+02 0.470E+02 -.740E+02 0.149E+02 -.460E+01 0.598E+01 -.281E+01 0.482E-03 0.175E-03 0.482E-03 0.424E+02 0.680E+02 0.122E+02 -.470E+02 -.740E+02 -.149E+02 0.460E+01 0.598E+01 0.281E+01 -.482E-03 0.175E-03 -.482E-03 0.424E+02 -.680E+02 0.122E+02 -.470E+02 0.740E+02 -.149E+02 0.460E+01 -.598E+01 0.281E+01 -.482E-03 -.175E-03 -.482E-03 -.424E+02 -.680E+02 -.122E+02 0.470E+02 0.740E+02 0.149E+02 -.460E+01 -.598E+01 -.281E+01 0.482E-03 -.175E-03 0.482E-03 -.165E+01 0.807E+02 -.481E+01 0.224E+01 -.883E+02 0.446E+01 -.619E+00 0.764E+01 0.337E+00 0.322E-03 -.157E-03 -.487E-03 0.165E+01 0.807E+02 0.481E+01 -.224E+01 -.883E+02 -.446E+01 0.619E+00 0.764E+01 -.337E+00 -.322E-03 -.157E-03 0.487E-03 0.165E+01 -.807E+02 0.481E+01 -.224E+01 0.883E+02 -.446E+01 0.619E+00 -.764E+01 -.337E+00 -.322E-03 0.157E-03 0.487E-03 -.165E+01 -.807E+02 -.481E+01 0.224E+01 0.883E+02 0.446E+01 -.619E+00 -.764E+01 0.337E+00 0.322E-03 0.157E-03 -.487E-03 0.430E+02 -.953E+01 0.219E+02 -.495E+02 0.112E+02 -.259E+02 0.649E+01 -.167E+01 0.395E+01 0.992E-03 -.952E-04 -.404E-03 -.430E+02 -.953E+01 -.219E+02 0.495E+02 0.112E+02 0.259E+02 -.649E+01 -.167E+01 -.395E+01 -.992E-03 -.952E-04 0.404E-03 -.430E+02 0.953E+01 -.219E+02 0.495E+02 -.112E+02 0.259E+02 -.649E+01 0.167E+01 -.395E+01 -.992E-03 0.952E-04 0.404E-03 0.430E+02 0.953E+01 0.219E+02 -.495E+02 -.112E+02 -.259E+02 0.649E+01 0.167E+01 0.395E+01 0.992E-03 0.952E-04 -.404E-03 -.594E+02 0.484E-05 0.176E+02 0.663E+02 0.352E-12 -.202E+02 -.697E+01 0.169E-20 0.260E+01 -.113E-03 0.794E-07 -.274E-03 0.594E+02 -.484E-05 -.176E+02 -.663E+02 -.192E-12 0.202E+02 0.697E+01 -.169E-20 -.260E+01 0.113E-03 -.794E-07 0.274E-03 0.132E+02 0.107E-05 -.797E+02 -.136E+02 0.457E-12 0.879E+02 0.420E+00 0.000E+00 -.810E+01 0.978E-03 -.529E-07 0.101E-03 -.132E+02 -.107E-05 0.797E+02 0.136E+02 -.271E-12 -.879E+02 -.420E+00 0.000E+00 0.810E+01 -.978E-03 0.529E-07 -.101E-03 ----------------------------------------------------------------------------------------------- -.195E-09 -.884E-10 0.426E-09 -.350E-12 -.465E-12 0.412E-12 -.533E-14 0.142E-13 0.142E-13 0.296E-10 0.350E-10 -.381E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34372 0.00000 3.86593 0.005278 -0.000000 0.007974 5.47598 0.00000 5.51709 -0.005278 -0.000000 -0.007974 2.97617 0.00000 8.95299 0.001383 -0.000000 -0.002108 15.84353 0.00000 0.43003 -0.001383 -0.000000 0.002108 22.79261 4.93438 7.87273 -0.002235 0.004751 0.002002 15.69112 4.93438 1.43645 0.002235 0.004751 -0.002002 5.85910 3.09171 1.47337 0.002235 -0.004751 -0.002002 12.96059 3.09171 7.90965 -0.002235 -0.004751 0.002002 9.40985 0.00000 4.69151 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.49384 4.01305 4.70997 -0.000000 -0.000000 0.000000 14.32586 4.01305 4.67305 -0.000000 -0.000000 0.000000 19.45155 3.99526 2.21718 0.006794 0.002350 -0.001643 19.03219 3.99526 7.09200 -0.006794 0.002350 0.001643 9.20017 4.03083 7.12892 -0.006794 -0.002350 0.001643 9.61953 4.03083 2.25410 0.006794 -0.002350 -0.001643 21.11684 5.31835 4.81407 -0.007351 0.015606 0.003884 17.36689 5.31835 4.49511 0.007351 0.015606 -0.003884 7.53487 2.70774 4.53203 0.007351 -0.015606 -0.003884 11.28482 2.70774 4.85099 -0.007351 -0.015606 0.003884 16.88772 2.73192 9.22956 0.014441 -0.005506 0.001164 21.59602 2.73192 0.07963 -0.014441 -0.005506 -0.001164 11.76399 5.29418 0.11654 -0.014441 0.005506 -0.001164 7.05570 5.29418 9.26647 0.014441 0.005506 0.001164 3.75051 0.00000 2.72341 0.000561 -0.000000 -0.004948 15.06919 0.00000 6.65961 -0.000561 -0.000000 0.004948 2.13941 0.00000 5.95931 0.000719 -0.000000 -0.005235 16.68029 0.00000 3.42370 -0.000719 -0.000000 0.005235 23.15226 6.25283 1.16290 0.000764 -0.002362 0.004991 15.33148 6.25283 8.14629 -0.000764 -0.002362 -0.004991 5.49946 1.77326 8.18320 -0.000764 0.002362 -0.004991 13.32024 1.77326 1.19981 0.000764 0.002362 0.004991 20.27516 3.84295 8.66703 0.001792 -0.003759 0.003443 18.20858 3.84295 0.64215 -0.001792 -0.003759 -0.003443 8.37656 4.18315 0.67907 -0.001792 0.003759 -0.003443 10.44314 4.18315 8.70395 0.001792 0.003759 0.003443 20.67212 4.18300 3.96224 0.008776 0.004509 0.018690 17.81162 4.18300 5.34695 -0.008776 0.004509 -0.018690 7.97960 3.84309 5.38386 -0.008776 -0.004509 -0.018690 10.84010 3.84309 3.99915 0.008776 -0.004509 0.018690 20.55276 5.18297 6.16845 0.001775 -0.011144 -0.004364 17.93097 5.18297 3.14073 -0.001775 -0.011144 0.004364 8.09895 2.84313 3.17765 -0.001775 0.011144 0.004364 10.72074 2.84313 6.20537 0.001775 0.011144 -0.004364 20.68226 6.61046 4.18435 -0.006596 0.004226 -0.010903 17.80148 6.61046 5.12483 0.006596 0.004226 0.010903 7.96946 1.41563 5.16175 0.006596 -0.004226 0.010903 10.85024 1.41563 4.22127 -0.006596 -0.004226 -0.010903 20.24966 1.43259 9.00324 -0.010212 -0.001810 -0.000501 18.23408 1.43259 0.30594 0.010212 -0.001810 0.000501 8.40206 6.59351 0.34286 0.010212 0.001810 0.000501 10.41764 6.59351 9.04016 -0.010212 0.001810 -0.000501 21.07029 2.95964 1.46674 0.008580 -0.000537 -0.009802 17.41345 2.95964 7.84245 -0.008580 -0.000537 0.009802 7.58143 5.06646 7.87936 -0.008580 0.000537 0.009802 11.23827 5.06646 1.50365 0.008580 0.000537 -0.009802 22.60323 5.37023 4.89363 0.002564 -0.013016 -0.002571 15.88050 5.37023 4.41556 -0.002564 -0.013016 0.002571 6.04848 2.65587 4.45247 -0.002564 0.013016 0.002571 12.77121 2.65587 4.93055 0.002564 0.013016 -0.002571 3.40424 2.70770 0.17203 0.014813 -0.001439 0.001567 15.41545 2.70770 9.21098 -0.014813 -0.001439 -0.001567 25.24747 5.31840 9.17407 -0.014813 0.001439 -0.001567 13.23626 5.31840 0.13512 0.014813 0.001439 0.001567 0.55722 0.00000 2.01184 0.019252 -0.000000 0.021344 18.26248 0.00000 7.37117 -0.019252 -0.000000 -0.021344 9.96722 0.00000 6.64768 -0.004372 -0.000000 0.006174 8.85248 0.00000 2.73534 0.004372 -0.000000 -0.006174 3.62969 2.74991 6.11648 0.009053 0.009658 0.012163 15.19000 2.74991 3.26654 -0.009053 0.009658 -0.012163 25.02202 5.27619 3.22962 -0.009053 -0.009658 -0.012163 13.46171 5.27619 6.07956 0.009053 -0.009658 0.012163 20.17147 5.82041 1.56090 -0.001850 0.010060 -0.003487 18.31227 5.82041 7.74828 0.001850 0.010060 0.003487 8.48025 2.20569 7.78520 0.001850 -0.010060 0.003487 10.33944 2.20569 1.59782 -0.001850 -0.010060 -0.003487 19.81543 2.40123 6.02696 -0.010193 -0.002677 0.010454 18.66830 2.40123 3.28222 0.010193 -0.002677 -0.010454 8.83628 5.62487 3.31914 0.010193 0.002677 -0.010454 9.98341 5.62487 6.06388 -0.010193 0.002677 0.010454 3.57313 3.00480 3.20591 0.001838 -0.017181 0.000185 15.24657 3.00480 6.17711 -0.001838 -0.017181 -0.000185 25.07859 5.02130 6.14019 -0.001838 0.017181 -0.000185 13.40515 5.02130 3.16899 0.001838 0.017181 0.000185 12.30128 0.00000 7.83271 -0.002962 -0.000000 0.011832 6.51842 0.00000 1.55031 0.002962 -0.000000 -0.011832 1.49722 0.00000 2.29593 -0.014883 -0.000000 -0.005804 17.32248 0.00000 7.08709 0.014883 -0.000000 0.005804 0.01575 0.00000 2.81773 0.000525 -0.000000 -0.009679 18.80394 0.00000 6.56528 -0.000525 -0.000000 0.009679 10.89681 0.00000 7.01275 0.007211 -0.000000 -0.009246 7.92289 0.00000 2.37027 -0.007211 -0.000000 0.009246 9.39669 0.00000 7.43423 -0.014365 -0.000000 0.001889 9.42301 0.00000 1.94879 0.014365 -0.000000 -0.001889 4.25287 2.44054 6.84648 -0.008058 0.012930 -0.002939 14.56683 2.44054 2.53654 0.008058 0.012930 0.002939 24.39885 5.58555 2.49962 0.008058 -0.012930 0.002939 14.08489 5.58555 6.80956 -0.008058 -0.012930 -0.002939 3.05461 1.97184 5.92139 -0.004751 -0.007691 -0.007354 15.76509 1.97184 3.46162 0.004751 -0.007691 0.007354 25.59711 6.05426 3.42471 0.004751 0.007691 0.007354 12.88663 6.05426 5.88448 -0.004751 0.007691 -0.007354 21.06197 5.78025 1.13307 -0.004348 0.001470 -0.001936 17.42177 5.78025 8.17611 0.004348 0.001470 0.001936 7.58975 2.24584 8.21303 0.004348 -0.001470 0.001936 11.22995 2.24584 1.16999 -0.004348 -0.001470 -0.001936 20.35038 6.27585 2.41900 0.003135 -0.007528 -0.010844 18.13335 6.27585 6.89018 -0.003135 -0.007528 0.010844 8.30133 1.75025 6.92710 -0.003135 0.007528 0.010844 10.51836 1.75025 2.45592 0.003135 0.007528 -0.010844 20.21302 2.71621 5.18390 0.001212 -0.005200 -0.006898 18.27072 2.71621 4.12529 -0.001212 -0.005200 0.006898 8.43869 5.30989 4.16220 -0.001212 0.005200 0.006898 10.38100 5.30989 5.22081 0.001212 0.005200 -0.006898 20.39252 1.67683 6.35474 0.003723 0.007659 0.007589 18.09122 1.67683 2.95444 -0.003723 0.007659 -0.007589 8.25920 6.34927 2.99136 -0.003723 -0.007659 -0.007589 10.56050 6.34927 6.39166 0.003723 -0.007659 0.007589 3.64529 2.01830 3.15678 0.002088 0.000531 -0.005174 15.17441 2.01830 6.22624 -0.002088 0.000531 0.005174 25.00643 6.00780 6.18932 -0.002088 -0.000531 0.005174 13.47731 6.00780 3.11986 0.002088 -0.000531 -0.005174 22.40800 3.20474 2.62628 -0.002859 0.006520 -0.001519 16.07573 3.20474 6.68291 0.002859 0.006520 0.001519 6.24371 4.82135 6.71982 0.002859 -0.006520 0.001519 12.57598 4.82135 2.66319 -0.002859 -0.006520 -0.001519 13.24378 0.00000 7.51658 -0.007256 -0.000000 0.001361 5.57591 0.00000 1.86644 0.007256 -0.000000 -0.001361 12.28153 0.00000 8.81426 0.002174 -0.000000 -0.001006 6.53817 0.00000 0.56875 -0.002174 -0.000000 0.001006 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3161409681 eV energy without entropy= -689.3161409681 energy(sigma->0) = -689.31614097 d Force = 0.8012597E-04[ 0.198E-04, 0.140E-03] d Energy = 0.9060821E-04-0.105E-04 d Force = 0.6513813E+00[ 0.651E+00, 0.652E+00] d Ewald = 0.7345943E+00-0.832E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2064355E-03 (-0.3776409E-02) number of electron 559.9999993 magnetization augmentation part 35.1295606 magnetization free energy = -0.676717032684E+03 energy without entropy= -0.676717032684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.6038231E-04 (-0.8494309E-04) number of electron 559.9999993 magnetization augmentation part 35.1303466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9407 0.9407 free energy = -0.676717093066E+03 energy without entropy= -0.676717093066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.7055562E-05 (-0.2452677E-05) number of electron 559.9999993 magnetization augmentation part 35.1303466 magnetization free energy = -0.676717086010E+03 energy without entropy= -0.676717086010E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3655 2 -35.3655 3 -34.8565 4 -34.8565 5 -34.8087 6 -34.8087 7 -34.8087 8 -34.8087 9 -38.9922 10 -38.7639 11 -38.8904 12 -38.8904 13 -38.8548 14 -38.8548 15 -38.8548 16 -38.8548 17 -95.1110 18 -95.1110 19 -95.1110 20 -95.1110 21 -94.6048 22 -94.6048 23 -94.6048 24 -94.6048 25 -93.7696 26 -93.7696 27 -93.5250 28 -93.5250 29 -93.1123 30 -93.1123 31 -93.1123 32 -93.1123 33 -74.2144 34 -74.2144 35 -74.2144 36 -74.2144 37 -74.6721 38 -74.6721 39 -74.6721 40 -74.6721 41 -74.5565 42 -74.5565 43 -74.5565 44 -74.5565 45 -74.7991 46 -74.7991 47 -74.7991 48 -74.7991 49 -74.2286 50 -74.2286 51 -74.2286 52 -74.2286 53 -74.3023 54 -74.3023 55 -74.3023 56 -74.3023 57 -74.6891 58 -74.6891 59 -74.6891 60 -74.6891 61 -73.9543 62 -73.9543 63 -73.9543 64 -73.9543 65 -75.0065 66 -75.0065 67 -74.7801 68 -74.7801 69 -75.0707 70 -75.0707 71 -75.0707 72 -75.0707 73 -74.6801 74 -74.6801 75 -74.6801 76 -74.6801 77 -75.1057 78 -75.1057 79 -75.1057 80 -75.1057 81 -74.9281 82 -74.9281 83 -74.9281 84 -74.9281 85 -75.0240 86 -75.0240 87 -38.5420 88 -38.5420 89 -38.9714 90 -38.9714 91 -37.9390 92 -37.9390 93 -38.8439 94 -38.8439 95 -38.1369 96 -38.1368 97 -38.1369 98 -38.1368 99 -38.6629 100 -38.6630 101 -38.6629 102 -38.6630 103 -38.0653 104 -38.0654 105 -38.0653 106 -38.0654 107 -38.3205 108 -38.3205 109 -38.3205 110 -38.3205 111 -38.6624 112 -38.6624 113 -38.6624 114 -38.6624 115 -38.6654 116 -38.6653 117 -38.6654 118 -38.6653 119 -38.4243 120 -38.4243 121 -38.4243 122 -38.4243 123 -38.1672 124 -38.1671 125 -38.1672 126 -38.1671 127 -38.4925 128 -38.4925 129 -38.6903 130 -38.6903 E-fermi : -0.0487 XC(G=0): -8.6472 alpha+bet : -7.8963 Fermi energy: -0.0486701087 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0878 2.00000 2 -28.0878 2.00000 3 -27.6026 2.00000 4 -27.6024 2.00000 5 -27.5480 2.00000 6 -27.5478 2.00000 7 -27.5411 2.00000 8 -27.5411 2.00000 9 -23.5704 2.00000 10 -23.5604 2.00000 11 -23.4958 2.00000 12 -23.4923 2.00000 13 -23.0394 2.00000 14 -23.0343 2.00000 15 -22.9823 2.00000 16 -22.9777 2.00000 17 -19.9272 2.00000 18 -19.9053 2.00000 19 -19.8402 2.00000 20 -19.8270 2.00000 21 -19.7959 2.00000 22 -19.7959 2.00000 23 -19.7697 2.00000 24 -19.7223 2.00000 25 -19.6854 2.00000 26 -19.6799 2.00000 27 -19.6792 2.00000 28 -19.6304 2.00000 29 -19.6260 2.00000 30 -19.6176 2.00000 31 -19.5738 2.00000 32 -19.5729 2.00000 33 -19.5592 2.00000 34 -19.5520 2.00000 35 -19.5382 2.00000 36 -19.5048 2.00000 37 -19.3670 2.00000 38 -19.3478 2.00000 39 -19.3147 2.00000 40 -19.3110 2.00000 41 -19.3018 2.00000 42 -19.2990 2.00000 43 -19.2509 2.00000 44 -19.2437 2.00000 45 -19.2373 2.00000 46 -19.2356 2.00000 47 -19.2011 2.00000 48 -19.1888 2.00000 49 -19.1575 2.00000 50 -19.1405 2.00000 51 -18.8983 2.00000 52 -18.8548 2.00000 53 -18.8344 2.00000 54 -18.8167 2.00000 55 -18.8082 2.00000 56 -18.7927 2.00000 57 -18.7681 2.00000 58 -18.7679 2.00000 59 -18.7379 2.00000 60 -18.7252 2.00000 61 -18.6846 2.00000 62 -18.6693 2.00000 63 -13.4394 2.00000 64 -13.4383 2.00000 65 -13.1323 2.00000 66 -13.1296 2.00000 67 -12.8872 2.00000 68 -12.8840 2.00000 69 -12.7462 2.00000 70 -12.7437 2.00000 71 -11.6106 2.00000 72 -11.6102 2.00000 73 -11.5880 2.00000 74 -11.5856 2.00000 75 -11.5500 2.00000 76 -11.5499 2.00000 77 -11.1623 2.00000 78 -11.1547 2.00000 79 -11.1418 2.00000 80 -11.1351 2.00000 81 -11.1208 2.00000 82 -11.1172 2.00000 83 -11.1103 2.00000 84 -11.1009 2.00000 85 -11.0911 2.00000 86 -11.0852 2.00000 87 -11.0690 2.00000 88 -11.0659 2.00000 89 -11.0435 2.00000 90 -11.0404 2.00000 91 -11.0402 2.00000 92 -11.0378 2.00000 93 -11.0288 2.00000 94 -11.0271 2.00000 95 -9.5858 2.00000 96 -9.4016 2.00000 97 -9.3492 2.00000 98 -9.1753 2.00000 99 -8.9737 2.00000 100 -8.7383 2.00000 101 -8.7328 2.00000 102 -8.6119 2.00000 103 -8.0742 2.00000 104 -7.9920 2.00000 105 -7.7785 2.00000 106 -7.7506 2.00000 107 -7.7394 2.00000 108 -7.7346 2.00000 109 -7.6797 2.00000 110 -7.6645 2.00000 111 -7.5625 2.00000 112 -7.5588 2.00000 113 -7.5148 2.00000 114 -7.5003 2.00000 115 -7.4720 2.00000 116 -7.4667 2.00000 117 -7.4323 2.00000 118 -7.4213 2.00000 119 -7.3867 2.00000 120 -7.2823 2.00000 121 -7.2690 2.00000 122 -7.2350 2.00000 123 -7.1685 2.00000 124 -7.1277 2.00000 125 -7.0671 2.00000 126 -7.0121 2.00000 127 -6.9890 2.00000 128 -6.8347 2.00000 129 -6.8316 2.00000 130 -6.7345 2.00000 131 -6.6892 2.00000 132 -6.6707 2.00000 133 -6.6637 2.00000 134 -6.6100 2.00000 135 -6.5723 2.00000 136 -6.5585 2.00000 137 -6.4114 2.00000 138 -6.3505 2.00000 139 -6.2631 2.00000 140 -6.2564 2.00000 141 -6.2349 2.00000 142 -6.1114 2.00000 143 -6.1077 2.00000 144 -6.1042 2.00000 145 -5.8922 2.00000 146 -5.8819 2.00000 147 -5.7070 2.00000 148 -5.6698 2.00000 149 -5.4345 2.00000 150 -5.3866 2.00000 151 -5.2250 2.00000 152 -5.1902 2.00000 153 -5.0163 2.00000 154 -4.9440 2.00000 155 -4.9377 2.00000 156 -4.8058 2.00000 157 -4.8033 2.00000 158 -4.7600 2.00000 159 -4.6568 2.00000 160 -4.6436 2.00000 161 -4.6166 2.00000 162 -4.5542 2.00000 163 -4.5098 2.00000 164 -4.4772 2.00000 165 -4.3495 2.00000 166 -4.3390 2.00000 167 -4.1469 2.00000 168 -4.1281 2.00000 169 -3.8930 2.00000 170 -3.8014 2.00000 171 -3.7882 2.00000 172 -3.7799 2.00000 173 -3.6942 2.00000 174 -3.6687 2.00000 175 -3.6037 2.00000 176 -3.5482 2.00000 177 -3.4917 2.00000 178 -3.4560 2.00000 179 -3.4557 2.00000 180 -3.3879 2.00000 181 -3.3320 2.00000 182 -3.2827 2.00000 183 -3.2660 2.00000 184 -3.2388 2.00000 185 -3.2287 2.00000 186 -3.2187 2.00000 187 -3.1806 2.00000 188 -3.1675 2.00000 189 -3.0935 2.00000 190 -3.0909 2.00000 191 -3.0894 2.00000 192 -3.0129 2.00000 193 -2.9481 2.00000 194 -2.9432 2.00000 195 -2.8769 2.00000 196 -2.8483 2.00000 197 -2.8330 2.00000 198 -2.8104 2.00000 199 -2.7724 2.00000 200 -2.7401 2.00000 201 -2.7301 2.00000 202 -2.7074 2.00000 203 -2.5577 2.00000 204 -2.5121 2.00000 205 -2.5110 2.00000 206 -2.4789 2.00000 207 -2.4773 2.00000 208 -2.4635 2.00000 209 -2.3740 2.00000 210 -2.3400 2.00000 211 -2.3346 2.00000 212 -2.3251 2.00000 213 -2.2768 2.00000 214 -2.2479 2.00000 215 -2.2387 2.00000 216 -2.2037 2.00000 217 -2.1482 2.00000 218 -2.1056 2.00000 219 -1.9927 2.00000 220 -1.9668 2.00000 221 -1.9445 2.00000 222 -1.8932 2.00000 223 -1.8125 2.00000 224 -1.8112 2.00000 225 -1.7848 2.00000 226 -1.7808 2.00000 227 -1.7461 2.00000 228 -1.6527 2.00000 229 -1.6384 2.00000 230 -1.6315 2.00000 231 -1.5680 2.00000 232 -1.5662 2.00000 233 -1.5360 2.00000 234 -1.5185 2.00000 235 -1.4283 2.00000 236 -1.4224 2.00000 237 -1.3989 2.00000 238 -1.3825 2.00000 239 -1.3609 2.00000 240 -1.3399 2.00000 241 -1.3228 2.00000 242 -1.3055 2.00000 243 -1.2913 2.00000 244 -1.2849 2.00000 245 -1.2340 2.00000 246 -1.2267 2.00000 247 -1.2119 2.00000 248 -1.1885 2.00000 249 -1.1622 2.00000 250 -1.1415 2.00000 251 -1.0958 2.00000 252 -1.0715 2.00000 253 -1.0677 2.00000 254 -1.0660 2.00000 255 -1.0252 2.00000 256 -0.9857 2.00000 257 -0.9733 2.00000 258 -0.9301 2.00000 259 -0.9263 2.00000 260 -0.9076 2.00000 261 -0.8854 2.00000 262 -0.8846 2.00000 263 -0.8737 2.00000 264 -0.8653 2.00000 265 -0.8376 2.00000 266 -0.8283 2.00000 267 -0.7643 2.00000 268 -0.7269 2.00000 269 -0.7012 2.00000 270 -0.6526 2.00000 271 -0.6389 2.00000 272 -0.6323 2.00000 273 -0.6152 2.00000 274 -0.6048 2.00000 275 -0.5692 2.00000 276 -0.5451 2.00000 277 -0.4620 2.00000 278 -0.4610 2.00000 279 -0.3600 2.00000 280 -0.3239 2.00000 281 4.6521 0.00000 282 5.7727 0.00000 283 5.9373 0.00000 284 6.3790 0.00000 285 6.4045 0.00000 286 6.5425 0.00000 287 6.5467 0.00000 288 6.6744 0.00000 289 6.8421 0.00000 290 6.8884 0.00000 291 7.0861 0.00000 292 7.1414 0.00000 293 7.1833 0.00000 294 7.2440 0.00000 295 7.2798 0.00000 296 7.3227 0.00000 297 7.3678 0.00000 298 7.3946 0.00000 299 7.6442 0.00000 300 7.6998 0.00000 301 7.7304 0.00000 302 7.7376 0.00000 303 7.7379 0.00000 304 7.7674 0.00000 305 7.7938 0.00000 306 7.8564 0.00000 307 7.8867 0.00000 308 7.9155 0.00000 309 7.9193 0.00000 310 7.9514 0.00000 311 7.9720 0.00000 312 7.9826 0.00000 313 8.0102 0.00000 314 8.0559 0.00000 315 8.1081 0.00000 316 8.1128 0.00000 317 8.1277 0.00000 318 8.1748 0.00000 319 8.1934 0.00000 320 8.2066 0.00000 321 8.2536 0.00000 322 8.2902 0.00000 323 8.3113 0.00000 324 8.4295 0.00000 325 8.4322 0.00000 326 8.4416 0.00000 327 8.4421 0.00000 328 8.4485 0.00000 329 8.5362 0.00000 330 8.5556 0.00000 331 8.6348 0.00000 332 8.6362 0.00000 333 8.6421 0.00000 334 8.7006 0.00000 335 8.7127 0.00000 336 8.7850 0.00000 337 8.8230 0.00000 338 8.8385 0.00000 339 8.9132 0.00000 340 8.9297 0.00000 341 8.9403 0.00000 342 8.9728 0.00000 343 9.0198 0.00000 344 9.0361 0.00000 345 9.0431 0.00000 346 9.1282 0.00000 347 9.1373 0.00000 348 9.1448 0.00000 349 9.1730 0.00000 350 9.1810 0.00000 351 9.2157 0.00000 352 9.2386 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0878 2.00000 2 -28.0878 2.00000 3 -27.6025 2.00000 4 -27.6025 2.00000 5 -27.5479 2.00000 6 -27.5479 2.00000 7 -27.5411 2.00000 8 -27.5411 2.00000 9 -23.5696 2.00000 10 -23.5612 2.00000 11 -23.4966 2.00000 12 -23.4914 2.00000 13 -23.0400 2.00000 14 -23.0337 2.00000 15 -22.9816 2.00000 16 -22.9784 2.00000 17 -19.9229 2.00000 18 -19.9104 2.00000 19 -19.8374 2.00000 20 -19.8259 2.00000 21 -19.7980 2.00000 22 -19.7966 2.00000 23 -19.7680 2.00000 24 -19.7304 2.00000 25 -19.6826 2.00000 26 -19.6826 2.00000 27 -19.6702 2.00000 28 -19.6303 2.00000 29 -19.6236 2.00000 30 -19.6227 2.00000 31 -19.5801 2.00000 32 -19.5718 2.00000 33 -19.5548 2.00000 34 -19.5524 2.00000 35 -19.5385 2.00000 36 -19.5040 2.00000 37 -19.3660 2.00000 38 -19.3486 2.00000 39 -19.3166 2.00000 40 -19.3066 2.00000 41 -19.3035 2.00000 42 -19.2998 2.00000 43 -19.2469 2.00000 44 -19.2459 2.00000 45 -19.2423 2.00000 46 -19.2351 2.00000 47 -19.1934 2.00000 48 -19.1930 2.00000 49 -19.1538 2.00000 50 -19.1448 2.00000 51 -18.8982 2.00000 52 -18.8554 2.00000 53 -18.8344 2.00000 54 -18.8174 2.00000 55 -18.8082 2.00000 56 -18.7919 2.00000 57 -18.7681 2.00000 58 -18.7672 2.00000 59 -18.7379 2.00000 60 -18.7254 2.00000 61 -18.6850 2.00000 62 -18.6692 2.00000 63 -13.4392 2.00000 64 -13.4385 2.00000 65 -13.1324 2.00000 66 -13.1293 2.00000 67 -12.8859 2.00000 68 -12.8853 2.00000 69 -12.7451 2.00000 70 -12.7446 2.00000 71 -11.6109 2.00000 72 -11.6103 2.00000 73 -11.5872 2.00000 74 -11.5863 2.00000 75 -11.5500 2.00000 76 -11.5499 2.00000 77 -11.1592 2.00000 78 -11.1590 2.00000 79 -11.1395 2.00000 80 -11.1391 2.00000 81 -11.1140 2.00000 82 -11.1133 2.00000 83 -11.1117 2.00000 84 -11.1107 2.00000 85 -11.0865 2.00000 86 -11.0862 2.00000 87 -11.0678 2.00000 88 -11.0677 2.00000 89 -11.0426 2.00000 90 -11.0423 2.00000 91 -11.0390 2.00000 92 -11.0390 2.00000 93 -11.0278 2.00000 94 -11.0278 2.00000 95 -9.5799 2.00000 96 -9.4109 2.00000 97 -9.3444 2.00000 98 -9.1881 2.00000 99 -8.9357 2.00000 100 -8.7832 2.00000 101 -8.7246 2.00000 102 -8.6039 2.00000 103 -8.0489 2.00000 104 -8.0182 2.00000 105 -7.7878 2.00000 106 -7.7552 2.00000 107 -7.7294 2.00000 108 -7.7051 2.00000 109 -7.6912 2.00000 110 -7.6339 2.00000 111 -7.6085 2.00000 112 -7.5492 2.00000 113 -7.5380 2.00000 114 -7.5221 2.00000 115 -7.4738 2.00000 116 -7.4355 2.00000 117 -7.4203 2.00000 118 -7.4011 2.00000 119 -7.3708 2.00000 120 -7.3182 2.00000 121 -7.2659 2.00000 122 -7.2101 2.00000 123 -7.1784 2.00000 124 -7.1449 2.00000 125 -7.0529 2.00000 126 -7.0128 2.00000 127 -6.9635 2.00000 128 -6.9610 2.00000 129 -6.7856 2.00000 130 -6.7286 2.00000 131 -6.6723 2.00000 132 -6.6683 2.00000 133 -6.6395 2.00000 134 -6.6060 2.00000 135 -6.5700 2.00000 136 -6.5547 2.00000 137 -6.4334 2.00000 138 -6.3417 2.00000 139 -6.2702 2.00000 140 -6.2498 2.00000 141 -6.2457 2.00000 142 -6.1127 2.00000 143 -6.1073 2.00000 144 -6.1028 2.00000 145 -5.9007 2.00000 146 -5.8745 2.00000 147 -5.6992 2.00000 148 -5.6758 2.00000 149 -5.4170 2.00000 150 -5.3978 2.00000 151 -5.2500 2.00000 152 -5.1885 2.00000 153 -4.9970 2.00000 154 -4.9739 2.00000 155 -4.8660 2.00000 156 -4.8249 2.00000 157 -4.7588 2.00000 158 -4.7352 2.00000 159 -4.7188 2.00000 160 -4.6561 2.00000 161 -4.6360 2.00000 162 -4.5520 2.00000 163 -4.4903 2.00000 164 -4.4856 2.00000 165 -4.3563 2.00000 166 -4.3474 2.00000 167 -4.1535 2.00000 168 -4.1243 2.00000 169 -3.9074 2.00000 170 -3.8110 2.00000 171 -3.7777 2.00000 172 -3.7663 2.00000 173 -3.6851 2.00000 174 -3.6763 2.00000 175 -3.6109 2.00000 176 -3.5695 2.00000 177 -3.4751 2.00000 178 -3.4722 2.00000 179 -3.4513 2.00000 180 -3.4044 2.00000 181 -3.3268 2.00000 182 -3.2868 2.00000 183 -3.2604 2.00000 184 -3.2425 2.00000 185 -3.1947 2.00000 186 -3.1920 2.00000 187 -3.1698 2.00000 188 -3.1411 2.00000 189 -3.1407 2.00000 190 -3.0974 2.00000 191 -3.0725 2.00000 192 -3.0086 2.00000 193 -2.9596 2.00000 194 -2.9386 2.00000 195 -2.9223 2.00000 196 -2.8500 2.00000 197 -2.8323 2.00000 198 -2.7832 2.00000 199 -2.7527 2.00000 200 -2.7469 2.00000 201 -2.7410 2.00000 202 -2.6912 2.00000 203 -2.5273 2.00000 204 -2.5158 2.00000 205 -2.5084 2.00000 206 -2.4958 2.00000 207 -2.4749 2.00000 208 -2.4701 2.00000 209 -2.3851 2.00000 210 -2.3496 2.00000 211 -2.3228 2.00000 212 -2.3205 2.00000 213 -2.2721 2.00000 214 -2.2487 2.00000 215 -2.2414 2.00000 216 -2.2073 2.00000 217 -2.1396 2.00000 218 -2.1140 2.00000 219 -1.9800 2.00000 220 -1.9669 2.00000 221 -1.9490 2.00000 222 -1.9483 2.00000 223 -1.8263 2.00000 224 -1.8077 2.00000 225 -1.7730 2.00000 226 -1.7566 2.00000 227 -1.7059 2.00000 228 -1.6810 2.00000 229 -1.6444 2.00000 230 -1.6396 2.00000 231 -1.5583 2.00000 232 -1.5538 2.00000 233 -1.5486 2.00000 234 -1.4905 2.00000 235 -1.4687 2.00000 236 -1.4037 2.00000 237 -1.4001 2.00000 238 -1.3784 2.00000 239 -1.3484 2.00000 240 -1.3423 2.00000 241 -1.3405 2.00000 242 -1.3185 2.00000 243 -1.2789 2.00000 244 -1.2618 2.00000 245 -1.2500 2.00000 246 -1.2431 2.00000 247 -1.1882 2.00000 248 -1.1851 2.00000 249 -1.1724 2.00000 250 -1.1182 2.00000 251 -1.0992 2.00000 252 -1.0971 2.00000 253 -1.0796 2.00000 254 -1.0530 2.00000 255 -1.0406 2.00000 256 -0.9829 2.00000 257 -0.9639 2.00000 258 -0.9317 2.00000 259 -0.9251 2.00000 260 -0.9143 2.00000 261 -0.9025 2.00000 262 -0.8904 2.00000 263 -0.8774 2.00000 264 -0.8761 2.00000 265 -0.8020 2.00000 266 -0.7948 2.00000 267 -0.7752 2.00000 268 -0.7195 2.00000 269 -0.6893 2.00000 270 -0.6516 2.00000 271 -0.6466 2.00000 272 -0.6348 2.00000 273 -0.6264 2.00000 274 -0.6151 2.00000 275 -0.5613 2.00000 276 -0.5585 2.00000 277 -0.5088 2.00000 278 -0.3876 2.00000 279 -0.3717 2.00000 280 -0.3468 2.00000 281 5.0274 0.00000 282 5.1390 0.00000 283 6.0999 0.00000 284 6.1530 0.00000 285 6.5124 0.00000 286 6.5276 0.00000 287 6.5473 0.00000 288 6.7493 0.00000 289 6.9257 0.00000 290 7.0729 0.00000 291 7.0811 0.00000 292 7.1336 0.00000 293 7.2512 0.00000 294 7.2743 0.00000 295 7.3170 0.00000 296 7.3678 0.00000 297 7.3889 0.00000 298 7.5413 0.00000 299 7.5486 0.00000 300 7.6103 0.00000 301 7.6435 0.00000 302 7.6750 0.00000 303 7.7520 0.00000 304 7.7587 0.00000 305 7.7983 0.00000 306 7.8038 0.00000 307 7.8556 0.00000 308 7.8906 0.00000 309 7.9087 0.00000 310 7.9129 0.00000 311 7.9634 0.00000 312 7.9681 0.00000 313 8.0346 0.00000 314 8.0448 0.00000 315 8.0742 0.00000 316 8.0852 0.00000 317 8.1629 0.00000 318 8.1954 0.00000 319 8.2148 0.00000 320 8.2633 0.00000 321 8.2748 0.00000 322 8.3017 0.00000 323 8.3464 0.00000 324 8.3578 0.00000 325 8.3727 0.00000 326 8.4077 0.00000 327 8.4281 0.00000 328 8.4460 0.00000 329 8.5124 0.00000 330 8.5402 0.00000 331 8.5887 0.00000 332 8.5894 0.00000 333 8.6530 0.00000 334 8.7358 0.00000 335 8.7417 0.00000 336 8.8274 0.00000 337 8.8301 0.00000 338 8.8517 0.00000 339 8.8709 0.00000 340 8.9481 0.00000 341 8.9705 0.00000 342 8.9738 0.00000 343 8.9947 0.00000 344 9.0092 0.00000 345 9.0354 0.00000 346 9.0790 0.00000 347 9.1442 0.00000 348 9.1734 0.00000 349 9.2222 0.00000 350 9.2331 0.00000 351 9.2357 0.00000 352 9.2599 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.0878 2.00000 2 -28.0878 2.00000 3 -27.6026 2.00000 4 -27.6024 2.00000 5 -27.5480 2.00000 6 -27.5478 2.00000 7 -27.5411 2.00000 8 -27.5411 2.00000 9 -23.5688 2.00000 10 -23.5620 2.00000 11 -23.4975 2.00000 12 -23.4906 2.00000 13 -23.0406 2.00000 14 -23.0332 2.00000 15 -22.9811 2.00000 16 -22.9790 2.00000 17 -19.9290 2.00000 18 -19.9025 2.00000 19 -19.8369 2.00000 20 -19.8260 2.00000 21 -19.8003 2.00000 22 -19.7965 2.00000 23 -19.7633 2.00000 24 -19.7374 2.00000 25 -19.6891 2.00000 26 -19.6734 2.00000 27 -19.6674 2.00000 28 -19.6355 2.00000 29 -19.6248 2.00000 30 -19.6227 2.00000 31 -19.5807 2.00000 32 -19.5711 2.00000 33 -19.5533 2.00000 34 -19.5516 2.00000 35 -19.5402 2.00000 36 -19.5031 2.00000 37 -19.3628 2.00000 38 -19.3500 2.00000 39 -19.3207 2.00000 40 -19.3061 2.00000 41 -19.3015 2.00000 42 -19.2997 2.00000 43 -19.2464 2.00000 44 -19.2460 2.00000 45 -19.2435 2.00000 46 -19.2364 2.00000 47 -19.1966 2.00000 48 -19.1861 2.00000 49 -19.1509 2.00000 50 -19.1499 2.00000 51 -18.8979 2.00000 52 -18.8561 2.00000 53 -18.8342 2.00000 54 -18.8184 2.00000 55 -18.8079 2.00000 56 -18.7911 2.00000 57 -18.7687 2.00000 58 -18.7664 2.00000 59 -18.7379 2.00000 60 -18.7256 2.00000 61 -18.6855 2.00000 62 -18.6690 2.00000 63 -13.4401 2.00000 64 -13.4377 2.00000 65 -13.1326 2.00000 66 -13.1290 2.00000 67 -12.8866 2.00000 68 -12.8845 2.00000 69 -12.7466 2.00000 70 -12.7431 2.00000 71 -11.6115 2.00000 72 -11.6100 2.00000 73 -11.5871 2.00000 74 -11.5865 2.00000 75 -11.5501 2.00000 76 -11.5498 2.00000 77 -11.1620 2.00000 78 -11.1549 2.00000 79 -11.1421 2.00000 80 -11.1344 2.00000 81 -11.1201 2.00000 82 -11.1183 2.00000 83 -11.1098 2.00000 84 -11.1023 2.00000 85 -11.0920 2.00000 86 -11.0847 2.00000 87 -11.0692 2.00000 88 -11.0656 2.00000 89 -11.0442 2.00000 90 -11.0414 2.00000 91 -11.0396 2.00000 92 -11.0372 2.00000 93 -11.0287 2.00000 94 -11.0273 2.00000 95 -9.5802 2.00000 96 -9.4036 2.00000 97 -9.3465 2.00000 98 -9.1836 2.00000 99 -8.9418 2.00000 100 -8.7770 2.00000 101 -8.7763 2.00000 102 -8.5562 2.00000 103 -8.0631 2.00000 104 -7.9836 2.00000 105 -7.7976 2.00000 106 -7.7863 2.00000 107 -7.7188 2.00000 108 -7.7014 2.00000 109 -7.6923 2.00000 110 -7.6612 2.00000 111 -7.6111 2.00000 112 -7.5400 2.00000 113 -7.4990 2.00000 114 -7.4940 2.00000 115 -7.4771 2.00000 116 -7.4699 2.00000 117 -7.4192 2.00000 118 -7.3917 2.00000 119 -7.3496 2.00000 120 -7.3400 2.00000 121 -7.2681 2.00000 122 -7.2280 2.00000 123 -7.2031 2.00000 124 -7.1322 2.00000 125 -7.0675 2.00000 126 -7.0059 2.00000 127 -6.9464 2.00000 128 -6.9073 2.00000 129 -6.8624 2.00000 130 -6.7379 2.00000 131 -6.6596 2.00000 132 -6.6541 2.00000 133 -6.6461 2.00000 134 -6.5856 2.00000 135 -6.5770 2.00000 136 -6.5472 2.00000 137 -6.4147 2.00000 138 -6.3696 2.00000 139 -6.2660 2.00000 140 -6.2500 2.00000 141 -6.2421 2.00000 142 -6.1162 2.00000 143 -6.1089 2.00000 144 -6.0990 2.00000 145 -5.9108 2.00000 146 -5.8666 2.00000 147 -5.6908 2.00000 148 -5.6787 2.00000 149 -5.4510 2.00000 150 -5.3542 2.00000 151 -5.2712 2.00000 152 -5.1872 2.00000 153 -5.0261 2.00000 154 -4.9448 2.00000 155 -4.8725 2.00000 156 -4.7921 2.00000 157 -4.7285 2.00000 158 -4.7220 2.00000 159 -4.7054 2.00000 160 -4.6993 2.00000 161 -4.6488 2.00000 162 -4.5654 2.00000 163 -4.5486 2.00000 164 -4.4295 2.00000 165 -4.3620 2.00000 166 -4.3537 2.00000 167 -4.1575 2.00000 168 -4.1200 2.00000 169 -3.9234 2.00000 170 -3.7940 2.00000 171 -3.7787 2.00000 172 -3.7682 2.00000 173 -3.7051 2.00000 174 -3.6798 2.00000 175 -3.5773 2.00000 176 -3.5632 2.00000 177 -3.4879 2.00000 178 -3.4769 2.00000 179 -3.4294 2.00000 180 -3.4144 2.00000 181 -3.3420 2.00000 182 -3.2936 2.00000 183 -3.2466 2.00000 184 -3.2409 2.00000 185 -3.2127 2.00000 186 -3.1811 2.00000 187 -3.1780 2.00000 188 -3.1546 2.00000 189 -3.1074 2.00000 190 -3.1017 2.00000 191 -3.0592 2.00000 192 -3.0545 2.00000 193 -2.9594 2.00000 194 -2.9249 2.00000 195 -2.8815 2.00000 196 -2.8434 2.00000 197 -2.8154 2.00000 198 -2.7806 2.00000 199 -2.7752 2.00000 200 -2.7668 2.00000 201 -2.7221 2.00000 202 -2.6918 2.00000 203 -2.5543 2.00000 204 -2.5222 2.00000 205 -2.5000 2.00000 206 -2.4848 2.00000 207 -2.4798 2.00000 208 -2.4429 2.00000 209 -2.3941 2.00000 210 -2.3597 2.00000 211 -2.3499 2.00000 212 -2.2918 2.00000 213 -2.2494 2.00000 214 -2.2486 2.00000 215 -2.2458 2.00000 216 -2.2169 2.00000 217 -2.1318 2.00000 218 -2.1296 2.00000 219 -1.9946 2.00000 220 -1.9780 2.00000 221 -1.9389 2.00000 222 -1.8656 2.00000 223 -1.8321 2.00000 224 -1.8271 2.00000 225 -1.8187 2.00000 226 -1.7791 2.00000 227 -1.7202 2.00000 228 -1.6750 2.00000 229 -1.6366 2.00000 230 -1.6188 2.00000 231 -1.5811 2.00000 232 -1.5514 2.00000 233 -1.5477 2.00000 234 -1.4732 2.00000 235 -1.4427 2.00000 236 -1.4343 2.00000 237 -1.3939 2.00000 238 -1.3896 2.00000 239 -1.3656 2.00000 240 -1.3383 2.00000 241 -1.3359 2.00000 242 -1.3217 2.00000 243 -1.3115 2.00000 244 -1.2602 2.00000 245 -1.2419 2.00000 246 -1.2225 2.00000 247 -1.2005 2.00000 248 -1.1901 2.00000 249 -1.1541 2.00000 250 -1.1399 2.00000 251 -1.0962 2.00000 252 -1.0675 2.00000 253 -1.0590 2.00000 254 -1.0385 2.00000 255 -1.0241 2.00000 256 -0.9894 2.00000 257 -0.9648 2.00000 258 -0.9588 2.00000 259 -0.9539 2.00000 260 -0.9196 2.00000 261 -0.9154 2.00000 262 -0.8929 2.00000 263 -0.8688 2.00000 264 -0.8515 2.00000 265 -0.8041 2.00000 266 -0.7892 2.00000 267 -0.7663 2.00000 268 -0.7225 2.00000 269 -0.6791 2.00000 270 -0.6780 2.00000 271 -0.6432 2.00000 272 -0.6325 2.00000 273 -0.6279 2.00000 274 -0.6119 2.00000 275 -0.5666 2.00000 276 -0.5539 2.00000 277 -0.4972 2.00000 278 -0.4339 2.00000 279 -0.3672 2.00000 280 -0.3167 2.00000 281 5.2340 0.00000 282 5.3647 0.00000 283 5.3897 0.00000 284 6.0269 0.00000 285 6.4724 0.00000 286 6.6247 0.00000 287 6.8240 0.00000 288 6.8249 0.00000 289 7.0053 0.00000 290 7.0966 0.00000 291 7.1312 0.00000 292 7.1497 0.00000 293 7.1894 0.00000 294 7.3570 0.00000 295 7.3571 0.00000 296 7.3697 0.00000 297 7.3881 0.00000 298 7.4541 0.00000 299 7.5877 0.00000 300 7.5959 0.00000 301 7.6399 0.00000 302 7.6833 0.00000 303 7.7083 0.00000 304 7.7258 0.00000 305 7.7828 0.00000 306 7.8117 0.00000 307 7.8444 0.00000 308 7.8543 0.00000 309 7.8969 0.00000 310 7.9006 0.00000 311 7.9501 0.00000 312 7.9626 0.00000 313 8.0298 0.00000 314 8.0361 0.00000 315 8.1216 0.00000 316 8.1278 0.00000 317 8.1740 0.00000 318 8.1873 0.00000 319 8.2188 0.00000 320 8.2212 0.00000 321 8.2358 0.00000 322 8.2680 0.00000 323 8.3842 0.00000 324 8.3910 0.00000 325 8.4170 0.00000 326 8.4387 0.00000 327 8.4690 0.00000 328 8.4998 0.00000 329 8.5120 0.00000 330 8.5407 0.00000 331 8.5665 0.00000 332 8.6356 0.00000 333 8.7010 0.00000 334 8.7419 0.00000 335 8.7426 0.00000 336 8.7668 0.00000 337 8.7817 0.00000 338 8.8217 0.00000 339 8.8274 0.00000 340 8.8411 0.00000 341 8.8492 0.00000 342 8.9247 0.00000 343 8.9495 0.00000 344 9.0349 0.00000 345 9.0582 0.00000 346 9.0616 0.00000 347 9.0695 0.00000 348 9.1198 0.00000 349 9.1491 0.00000 350 9.2088 0.00000 351 9.3028 0.00000 352 9.3081 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.0878 2.00000 2 -28.0877 2.00000 3 -27.6026 2.00000 4 -27.6024 2.00000 5 -27.5479 2.00000 6 -27.5478 2.00000 7 -27.5411 2.00000 8 -27.5411 2.00000 9 -23.5702 2.00000 10 -23.5602 2.00000 11 -23.4957 2.00000 12 -23.4922 2.00000 13 -23.0395 2.00000 14 -23.0345 2.00000 15 -22.9823 2.00000 16 -22.9778 2.00000 17 -19.9317 2.00000 18 -19.9101 2.00000 19 -19.8365 2.00000 20 -19.8303 2.00000 21 -19.7980 2.00000 22 -19.7938 2.00000 23 -19.7713 2.00000 24 -19.7140 2.00000 25 -19.6902 2.00000 26 -19.6796 2.00000 27 -19.6574 2.00000 28 -19.6438 2.00000 29 -19.6247 2.00000 30 -19.6164 2.00000 31 -19.5793 2.00000 32 -19.5699 2.00000 33 -19.5641 2.00000 34 -19.5503 2.00000 35 -19.5464 2.00000 36 -19.4894 2.00000 37 -19.3650 2.00000 38 -19.3470 2.00000 39 -19.3146 2.00000 40 -19.3100 2.00000 41 -19.3005 2.00000 42 -19.3002 2.00000 43 -19.2519 2.00000 44 -19.2431 2.00000 45 -19.2393 2.00000 46 -19.2235 2.00000 47 -19.1945 2.00000 48 -19.1897 2.00000 49 -19.1680 2.00000 50 -19.1469 2.00000 51 -18.8983 2.00000 52 -18.8555 2.00000 53 -18.8356 2.00000 54 -18.8193 2.00000 55 -18.8090 2.00000 56 -18.7925 2.00000 57 -18.7699 2.00000 58 -18.7685 2.00000 59 -18.7373 2.00000 60 -18.7246 2.00000 61 -18.6844 2.00000 62 -18.6690 2.00000 63 -13.4450 2.00000 64 -13.4449 2.00000 65 -13.1226 2.00000 66 -13.1191 2.00000 67 -12.8887 2.00000 68 -12.8853 2.00000 69 -12.7468 2.00000 70 -12.7425 2.00000 71 -11.6113 2.00000 72 -11.6110 2.00000 73 -11.5880 2.00000 74 -11.5861 2.00000 75 -11.5514 2.00000 76 -11.5507 2.00000 77 -11.1633 2.00000 78 -11.1555 2.00000 79 -11.1424 2.00000 80 -11.1354 2.00000 81 -11.1205 2.00000 82 -11.1168 2.00000 83 -11.1108 2.00000 84 -11.1021 2.00000 85 -11.0913 2.00000 86 -11.0851 2.00000 87 -11.0690 2.00000 88 -11.0663 2.00000 89 -11.0424 2.00000 90 -11.0418 2.00000 91 -11.0405 2.00000 92 -11.0378 2.00000 93 -11.0290 2.00000 94 -11.0275 2.00000 95 -9.5603 2.00000 96 -9.3679 2.00000 97 -9.3237 2.00000 98 -9.1441 2.00000 99 -8.9979 2.00000 100 -8.7966 2.00000 101 -8.7899 2.00000 102 -8.6448 2.00000 103 -8.0360 2.00000 104 -7.9913 2.00000 105 -7.8216 2.00000 106 -7.7476 2.00000 107 -7.7436 2.00000 108 -7.7310 2.00000 109 -7.6901 2.00000 110 -7.6808 2.00000 111 -7.5706 2.00000 112 -7.5528 2.00000 113 -7.5257 2.00000 114 -7.5238 2.00000 115 -7.4711 2.00000 116 -7.4404 2.00000 117 -7.4320 2.00000 118 -7.3868 2.00000 119 -7.3407 2.00000 120 -7.3119 2.00000 121 -7.2913 2.00000 122 -7.2530 2.00000 123 -7.1403 2.00000 124 -7.1279 2.00000 125 -7.0510 2.00000 126 -6.9654 2.00000 127 -6.9584 2.00000 128 -6.9452 2.00000 129 -6.7696 2.00000 130 -6.7535 2.00000 131 -6.6761 2.00000 132 -6.6492 2.00000 133 -6.6417 2.00000 134 -6.6031 2.00000 135 -6.5891 2.00000 136 -6.5056 2.00000 137 -6.4488 2.00000 138 -6.3273 2.00000 139 -6.2711 2.00000 140 -6.2599 2.00000 141 -6.2282 2.00000 142 -6.1622 2.00000 143 -6.1410 2.00000 144 -6.0694 2.00000 145 -5.8977 2.00000 146 -5.8811 2.00000 147 -5.7159 2.00000 148 -5.6579 2.00000 149 -5.4315 2.00000 150 -5.3668 2.00000 151 -5.1896 2.00000 152 -5.1839 2.00000 153 -5.0438 2.00000 154 -4.9591 2.00000 155 -4.9320 2.00000 156 -4.7972 2.00000 157 -4.7811 2.00000 158 -4.7768 2.00000 159 -4.6739 2.00000 160 -4.6607 2.00000 161 -4.6125 2.00000 162 -4.5882 2.00000 163 -4.5203 2.00000 164 -4.4275 2.00000 165 -4.3295 2.00000 166 -4.2895 2.00000 167 -4.2288 2.00000 168 -4.1985 2.00000 169 -3.8771 2.00000 170 -3.8684 2.00000 171 -3.8123 2.00000 172 -3.7615 2.00000 173 -3.6702 2.00000 174 -3.6607 2.00000 175 -3.5949 2.00000 176 -3.5445 2.00000 177 -3.4090 2.00000 178 -3.3686 2.00000 179 -3.3346 2.00000 180 -3.3190 2.00000 181 -3.2818 2.00000 182 -3.2708 2.00000 183 -3.2511 2.00000 184 -3.2310 2.00000 185 -3.2077 2.00000 186 -3.1903 2.00000 187 -3.1719 2.00000 188 -3.1702 2.00000 189 -3.1494 2.00000 190 -3.1365 2.00000 191 -3.0599 2.00000 192 -3.0580 2.00000 193 -3.0188 2.00000 194 -3.0153 2.00000 195 -2.8880 2.00000 196 -2.8527 2.00000 197 -2.8527 2.00000 198 -2.8316 2.00000 199 -2.8166 2.00000 200 -2.7591 2.00000 201 -2.7200 2.00000 202 -2.6829 2.00000 203 -2.5718 2.00000 204 -2.5673 2.00000 205 -2.5664 2.00000 206 -2.5542 2.00000 207 -2.4817 2.00000 208 -2.4815 2.00000 209 -2.3644 2.00000 210 -2.3360 2.00000 211 -2.2818 2.00000 212 -2.2760 2.00000 213 -2.2725 2.00000 214 -2.2464 2.00000 215 -2.2219 2.00000 216 -2.2206 2.00000 217 -2.1749 2.00000 218 -2.0809 2.00000 219 -1.9850 2.00000 220 -1.9575 2.00000 221 -1.8669 2.00000 222 -1.8591 2.00000 223 -1.8083 2.00000 224 -1.7927 2.00000 225 -1.7848 2.00000 226 -1.7531 2.00000 227 -1.7501 2.00000 228 -1.6815 2.00000 229 -1.6230 2.00000 230 -1.6068 2.00000 231 -1.5649 2.00000 232 -1.5480 2.00000 233 -1.5452 2.00000 234 -1.5117 2.00000 235 -1.4615 2.00000 236 -1.4612 2.00000 237 -1.4218 2.00000 238 -1.3663 2.00000 239 -1.3643 2.00000 240 -1.3298 2.00000 241 -1.3154 2.00000 242 -1.3030 2.00000 243 -1.2696 2.00000 244 -1.2646 2.00000 245 -1.2629 2.00000 246 -1.2271 2.00000 247 -1.2221 2.00000 248 -1.1980 2.00000 249 -1.1443 2.00000 250 -1.1218 2.00000 251 -1.0935 2.00000 252 -1.0698 2.00000 253 -1.0571 2.00000 254 -1.0558 2.00000 255 -1.0395 2.00000 256 -1.0036 2.00000 257 -0.9859 2.00000 258 -0.9726 2.00000 259 -0.9715 2.00000 260 -0.9655 2.00000 261 -0.8863 2.00000 262 -0.8850 2.00000 263 -0.8848 2.00000 264 -0.8760 2.00000 265 -0.8252 2.00000 266 -0.8204 2.00000 267 -0.7707 2.00000 268 -0.7289 2.00000 269 -0.7185 2.00000 270 -0.6581 2.00000 271 -0.6556 2.00000 272 -0.6375 2.00000 273 -0.6173 2.00000 274 -0.6032 2.00000 275 -0.5713 2.00000 276 -0.5437 2.00000 277 -0.4654 2.00000 278 -0.4557 2.00000 279 -0.3630 2.00000 280 -0.3190 2.00000 281 5.1941 0.00000 282 5.4524 0.00000 283 6.1984 0.00000 284 6.2235 0.00000 285 6.3138 0.00000 286 6.3418 0.00000 287 6.6850 0.00000 288 6.7023 0.00000 289 6.8163 0.00000 290 6.8257 0.00000 291 7.0332 0.00000 292 7.0905 0.00000 293 7.1689 0.00000 294 7.1926 0.00000 295 7.1960 0.00000 296 7.2850 0.00000 297 7.2929 0.00000 298 7.3824 0.00000 299 7.5305 0.00000 300 7.5990 0.00000 301 7.6365 0.00000 302 7.6557 0.00000 303 7.6848 0.00000 304 7.7409 0.00000 305 7.7834 0.00000 306 7.8752 0.00000 307 7.9017 0.00000 308 7.9300 0.00000 309 7.9431 0.00000 310 7.9876 0.00000 311 8.0051 0.00000 312 8.0697 0.00000 313 8.0724 0.00000 314 8.0949 0.00000 315 8.1100 0.00000 316 8.1173 0.00000 317 8.1914 0.00000 318 8.1928 0.00000 319 8.2455 0.00000 320 8.2624 0.00000 321 8.2785 0.00000 322 8.2959 0.00000 323 8.3233 0.00000 324 8.3678 0.00000 325 8.4671 0.00000 326 8.4796 0.00000 327 8.5390 0.00000 328 8.5555 0.00000 329 8.5842 0.00000 330 8.6105 0.00000 331 8.6296 0.00000 332 8.6948 0.00000 333 8.7059 0.00000 334 8.7452 0.00000 335 8.7547 0.00000 336 8.7551 0.00000 337 8.8421 0.00000 338 8.8937 0.00000 339 8.9227 0.00000 340 8.9526 0.00000 341 8.9879 0.00000 342 8.9937 0.00000 343 9.0181 0.00000 344 9.0254 0.00000 345 9.0376 0.00000 346 9.1212 0.00000 347 9.1408 0.00000 348 9.1667 0.00000 349 9.1770 0.00000 350 9.2102 0.00000 351 9.2215 0.00000 352 9.2677 0.00000 k-point 5 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -28.0878 2.00000 2 -28.0878 2.00000 3 -27.6025 2.00000 4 -27.6025 2.00000 5 -27.5479 2.00000 6 -27.5479 2.00000 7 -27.5411 2.00000 8 -27.5411 2.00000 9 -23.5694 2.00000 10 -23.5610 2.00000 11 -23.4966 2.00000 12 -23.4913 2.00000 13 -23.0401 2.00000 14 -23.0339 2.00000 15 -22.9818 2.00000 16 -22.9784 2.00000 17 -19.9277 2.00000 18 -19.9149 2.00000 19 -19.8343 2.00000 20 -19.8298 2.00000 21 -19.7987 2.00000 22 -19.7985 2.00000 23 -19.7649 2.00000 24 -19.7256 2.00000 25 -19.6857 2.00000 26 -19.6741 2.00000 27 -19.6555 2.00000 28 -19.6457 2.00000 29 -19.6228 2.00000 30 -19.6207 2.00000 31 -19.5868 2.00000 32 -19.5677 2.00000 33 -19.5574 2.00000 34 -19.5517 2.00000 35 -19.5480 2.00000 36 -19.4894 2.00000 37 -19.3633 2.00000 38 -19.3483 2.00000 39 -19.3164 2.00000 40 -19.3059 2.00000 41 -19.3039 2.00000 42 -19.2990 2.00000 43 -19.2473 2.00000 44 -19.2457 2.00000 45 -19.2422 2.00000 46 -19.2270 2.00000 47 -19.1928 2.00000 48 -19.1878 2.00000 49 -19.1638 2.00000 50 -19.1511 2.00000 51 -18.8988 2.00000 52 -18.8555 2.00000 53 -18.8357 2.00000 54 -18.8198 2.00000 55 -18.8092 2.00000 56 -18.7918 2.00000 57 -18.7694 2.00000 58 -18.7685 2.00000 59 -18.7375 2.00000 60 -18.7250 2.00000 61 -18.6848 2.00000 62 -18.6690 2.00000 63 -13.4456 2.00000 64 -13.4443 2.00000 65 -13.1226 2.00000 66 -13.1189 2.00000 67 -12.8873 2.00000 68 -12.8868 2.00000 69 -12.7446 2.00000 70 -12.7444 2.00000 71 -11.6116 2.00000 72 -11.6111 2.00000 73 -11.5875 2.00000 74 -11.5866 2.00000 75 -11.5511 2.00000 76 -11.5509 2.00000 77 -11.1602 2.00000 78 -11.1600 2.00000 79 -11.1395 2.00000 80 -11.1391 2.00000 81 -11.1142 2.00000 82 -11.1134 2.00000 83 -11.1124 2.00000 84 -11.1113 2.00000 85 -11.0866 2.00000 86 -11.0864 2.00000 87 -11.0681 2.00000 88 -11.0679 2.00000 89 -11.0417 2.00000 90 -11.0415 2.00000 91 -11.0400 2.00000 92 -11.0399 2.00000 93 -11.0282 2.00000 94 -11.0280 2.00000 95 -9.5598 2.00000 96 -9.3682 2.00000 97 -9.3241 2.00000 98 -9.1456 2.00000 99 -8.9882 2.00000 100 -8.8074 2.00000 101 -8.7910 2.00000 102 -8.6412 2.00000 103 -8.0194 2.00000 104 -8.0038 2.00000 105 -7.8177 2.00000 106 -7.7612 2.00000 107 -7.7466 2.00000 108 -7.7122 2.00000 109 -7.6812 2.00000 110 -7.6409 2.00000 111 -7.6315 2.00000 112 -7.5796 2.00000 113 -7.5314 2.00000 114 -7.5192 2.00000 115 -7.4692 2.00000 116 -7.4259 2.00000 117 -7.4244 2.00000 118 -7.3832 2.00000 119 -7.3359 2.00000 120 -7.3259 2.00000 121 -7.2829 2.00000 122 -7.2427 2.00000 123 -7.1458 2.00000 124 -7.1212 2.00000 125 -7.0742 2.00000 126 -6.9505 2.00000 127 -6.9417 2.00000 128 -6.9271 2.00000 129 -6.8161 2.00000 130 -6.7546 2.00000 131 -6.7038 2.00000 132 -6.6608 2.00000 133 -6.6326 2.00000 134 -6.5828 2.00000 135 -6.5752 2.00000 136 -6.5151 2.00000 137 -6.4292 2.00000 138 -6.2990 2.00000 139 -6.2966 2.00000 140 -6.2556 2.00000 141 -6.2339 2.00000 142 -6.1572 2.00000 143 -6.1539 2.00000 144 -6.0690 2.00000 145 -5.8991 2.00000 146 -5.8803 2.00000 147 -5.6963 2.00000 148 -5.6787 2.00000 149 -5.4019 2.00000 150 -5.3764 2.00000 151 -5.2159 2.00000 152 -5.1884 2.00000 153 -5.0179 2.00000 154 -5.0068 2.00000 155 -4.8630 2.00000 156 -4.8245 2.00000 157 -4.7682 2.00000 158 -4.7271 2.00000 159 -4.7263 2.00000 160 -4.6760 2.00000 161 -4.6096 2.00000 162 -4.5842 2.00000 163 -4.4884 2.00000 164 -4.4748 2.00000 165 -4.3287 2.00000 166 -4.2951 2.00000 167 -4.2368 2.00000 168 -4.1924 2.00000 169 -3.8862 2.00000 170 -3.8651 2.00000 171 -3.8157 2.00000 172 -3.7530 2.00000 173 -3.6668 2.00000 174 -3.6615 2.00000 175 -3.5877 2.00000 176 -3.5352 2.00000 177 -3.3974 2.00000 178 -3.3941 2.00000 179 -3.3292 2.00000 180 -3.3242 2.00000 181 -3.3030 2.00000 182 -3.2733 2.00000 183 -3.2542 2.00000 184 -3.2279 2.00000 185 -3.2274 2.00000 186 -3.1790 2.00000 187 -3.1680 2.00000 188 -3.1475 2.00000 189 -3.1229 2.00000 190 -3.1219 2.00000 191 -3.0815 2.00000 192 -3.0374 2.00000 193 -3.0265 2.00000 194 -3.0160 2.00000 195 -2.8895 2.00000 196 -2.8466 2.00000 197 -2.8239 2.00000 198 -2.8229 2.00000 199 -2.7951 2.00000 200 -2.7845 2.00000 201 -2.7267 2.00000 202 -2.7213 2.00000 203 -2.5774 2.00000 204 -2.5740 2.00000 205 -2.5633 2.00000 206 -2.5566 2.00000 207 -2.4814 2.00000 208 -2.4779 2.00000 209 -2.3372 2.00000 210 -2.3099 2.00000 211 -2.2997 2.00000 212 -2.2968 2.00000 213 -2.2621 2.00000 214 -2.2388 2.00000 215 -2.2344 2.00000 216 -2.2312 2.00000 217 -2.1707 2.00000 218 -2.0983 2.00000 219 -1.9930 2.00000 220 -1.9572 2.00000 221 -1.8744 2.00000 222 -1.8394 2.00000 223 -1.8274 2.00000 224 -1.8004 2.00000 225 -1.7799 2.00000 226 -1.7525 2.00000 227 -1.7386 2.00000 228 -1.7012 2.00000 229 -1.6262 2.00000 230 -1.6155 2.00000 231 -1.5621 2.00000 232 -1.5494 2.00000 233 -1.5149 2.00000 234 -1.5000 2.00000 235 -1.4698 2.00000 236 -1.4489 2.00000 237 -1.4229 2.00000 238 -1.3747 2.00000 239 -1.3537 2.00000 240 -1.3398 2.00000 241 -1.3313 2.00000 242 -1.2884 2.00000 243 -1.2684 2.00000 244 -1.2644 2.00000 245 -1.2593 2.00000 246 -1.2371 2.00000 247 -1.2093 2.00000 248 -1.1832 2.00000 249 -1.1831 2.00000 250 -1.1092 2.00000 251 -1.1009 2.00000 252 -1.0926 2.00000 253 -1.0465 2.00000 254 -1.0417 2.00000 255 -1.0375 2.00000 256 -1.0162 2.00000 257 -0.9979 2.00000 258 -0.9596 2.00000 259 -0.9583 2.00000 260 -0.9364 2.00000 261 -0.9089 2.00000 262 -0.8980 2.00000 263 -0.8850 2.00000 264 -0.8836 2.00000 265 -0.8013 2.00000 266 -0.7985 2.00000 267 -0.7736 2.00000 268 -0.7240 2.00000 269 -0.7140 2.00000 270 -0.6576 2.00000 271 -0.6565 2.00000 272 -0.6369 2.00000 273 -0.6288 2.00000 274 -0.6172 2.00000 275 -0.5627 2.00000 276 -0.5577 2.00000 277 -0.5137 2.00000 278 -0.3855 2.00000 279 -0.3677 2.00000 280 -0.3455 2.00000 281 5.3845 0.00000 282 5.6459 0.00000 283 5.7572 0.00000 284 5.8901 0.00000 285 6.4190 0.00000 286 6.4572 0.00000 287 6.5950 0.00000 288 6.6397 0.00000 289 6.8564 0.00000 290 6.9184 0.00000 291 7.0558 0.00000 292 7.1279 0.00000 293 7.1910 0.00000 294 7.2139 0.00000 295 7.2517 0.00000 296 7.3642 0.00000 297 7.4098 0.00000 298 7.4758 0.00000 299 7.4968 0.00000 300 7.5783 0.00000 301 7.6022 0.00000 302 7.6623 0.00000 303 7.7133 0.00000 304 7.7715 0.00000 305 7.8416 0.00000 306 7.8589 0.00000 307 7.8709 0.00000 308 7.8831 0.00000 309 7.9342 0.00000 310 7.9471 0.00000 311 7.9700 0.00000 312 7.9751 0.00000 313 8.0701 0.00000 314 8.0783 0.00000 315 8.1096 0.00000 316 8.1148 0.00000 317 8.1427 0.00000 318 8.1520 0.00000 319 8.2539 0.00000 320 8.2781 0.00000 321 8.3435 0.00000 322 8.3585 0.00000 323 8.3831 0.00000 324 8.3846 0.00000 325 8.4023 0.00000 326 8.4676 0.00000 327 8.5122 0.00000 328 8.5332 0.00000 329 8.5842 0.00000 330 8.5912 0.00000 331 8.6155 0.00000 332 8.6282 0.00000 333 8.6825 0.00000 334 8.7186 0.00000 335 8.7308 0.00000 336 8.7653 0.00000 337 8.8367 0.00000 338 8.8482 0.00000 339 8.9294 0.00000 340 8.9455 0.00000 341 8.9634 0.00000 342 9.0106 0.00000 343 9.0269 0.00000 344 9.0344 0.00000 345 9.0888 0.00000 346 9.1090 0.00000 347 9.1283 0.00000 348 9.1359 0.00000 349 9.2209 0.00000 350 9.2224 0.00000 351 9.2484 0.00000 352 9.2876 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.0878 2.00000 2 -28.0878 2.00000 3 -27.6026 2.00000 4 -27.6024 2.00000 5 -27.5479 2.00000 6 -27.5478 2.00000 7 -27.5412 2.00000 8 -27.5411 2.00000 9 -23.5686 2.00000 10 -23.5618 2.00000 11 -23.4975 2.00000 12 -23.4905 2.00000 13 -23.0407 2.00000 14 -23.0333 2.00000 15 -22.9812 2.00000 16 -22.9791 2.00000 17 -19.9334 2.00000 18 -19.9073 2.00000 19 -19.8337 2.00000 20 -19.8298 2.00000 21 -19.8048 2.00000 22 -19.7949 2.00000 23 -19.7589 2.00000 24 -19.7358 2.00000 25 -19.6844 2.00000 26 -19.6649 2.00000 27 -19.6557 2.00000 28 -19.6530 2.00000 29 -19.6231 2.00000 30 -19.6218 2.00000 31 -19.5850 2.00000 32 -19.5658 2.00000 33 -19.5552 2.00000 34 -19.5526 2.00000 35 -19.5515 2.00000 36 -19.4893 2.00000 37 -19.3602 2.00000 38 -19.3495 2.00000 39 -19.3201 2.00000 40 -19.3061 2.00000 41 -19.3001 2.00000 42 -19.2997 2.00000 43 -19.2483 2.00000 44 -19.2438 2.00000 45 -19.2396 2.00000 46 -19.2341 2.00000 47 -19.1947 2.00000 48 -19.1802 2.00000 49 -19.1616 2.00000 50 -19.1558 2.00000 51 -18.8982 2.00000 52 -18.8565 2.00000 53 -18.8358 2.00000 54 -18.8204 2.00000 55 -18.8093 2.00000 56 -18.7911 2.00000 57 -18.7690 2.00000 58 -18.7684 2.00000 59 -18.7373 2.00000 60 -18.7252 2.00000 61 -18.6852 2.00000 62 -18.6688 2.00000 63 -13.4463 2.00000 64 -13.4436 2.00000 65 -13.1227 2.00000 66 -13.1187 2.00000 67 -12.8883 2.00000 68 -12.8857 2.00000 69 -12.7468 2.00000 70 -12.7423 2.00000 71 -11.6119 2.00000 72 -11.6111 2.00000 73 -11.5888 2.00000 74 -11.5853 2.00000 75 -11.5512 2.00000 76 -11.5509 2.00000 77 -11.1630 2.00000 78 -11.1558 2.00000 79 -11.1429 2.00000 80 -11.1349 2.00000 81 -11.1199 2.00000 82 -11.1177 2.00000 83 -11.1101 2.00000 84 -11.1035 2.00000 85 -11.0922 2.00000 86 -11.0847 2.00000 87 -11.0692 2.00000 88 -11.0658 2.00000 89 -11.0428 2.00000 90 -11.0427 2.00000 91 -11.0402 2.00000 92 -11.0374 2.00000 93 -11.0288 2.00000 94 -11.0272 2.00000 95 -9.5562 2.00000 96 -9.3722 2.00000 97 -9.3235 2.00000 98 -9.1472 2.00000 99 -8.9815 2.00000 100 -8.8088 2.00000 101 -8.8003 2.00000 102 -8.6361 2.00000 103 -8.0317 2.00000 104 -7.9720 2.00000 105 -7.8184 2.00000 106 -7.7930 2.00000 107 -7.7451 2.00000 108 -7.7040 2.00000 109 -7.6786 2.00000 110 -7.6701 2.00000 111 -7.5996 2.00000 112 -7.5566 2.00000 113 -7.5459 2.00000 114 -7.5001 2.00000 115 -7.4678 2.00000 116 -7.4449 2.00000 117 -7.4188 2.00000 118 -7.4067 2.00000 119 -7.3459 2.00000 120 -7.3200 2.00000 121 -7.2951 2.00000 122 -7.2083 2.00000 123 -7.1696 2.00000 124 -7.1290 2.00000 125 -7.0454 2.00000 126 -6.9450 2.00000 127 -6.9341 2.00000 128 -6.9304 2.00000 129 -6.8363 2.00000 130 -6.7619 2.00000 131 -6.6941 2.00000 132 -6.6638 2.00000 133 -6.6569 2.00000 134 -6.5936 2.00000 135 -6.5518 2.00000 136 -6.5074 2.00000 137 -6.4196 2.00000 138 -6.3024 2.00000 139 -6.2890 2.00000 140 -6.2578 2.00000 141 -6.2325 2.00000 142 -6.1829 2.00000 143 -6.1340 2.00000 144 -6.0676 2.00000 145 -5.9165 2.00000 146 -5.8568 2.00000 147 -5.7059 2.00000 148 -5.6834 2.00000 149 -5.4149 2.00000 150 -5.3252 2.00000 151 -5.2490 2.00000 152 -5.1842 2.00000 153 -5.0459 2.00000 154 -4.9933 2.00000 155 -4.8961 2.00000 156 -4.7828 2.00000 157 -4.7469 2.00000 158 -4.7272 2.00000 159 -4.7066 2.00000 160 -4.6940 2.00000 161 -4.6144 2.00000 162 -4.5798 2.00000 163 -4.5372 2.00000 164 -4.4557 2.00000 165 -4.3211 2.00000 166 -4.3043 2.00000 167 -4.2365 2.00000 168 -4.1958 2.00000 169 -3.8889 2.00000 170 -3.8602 2.00000 171 -3.8224 2.00000 172 -3.7487 2.00000 173 -3.6747 2.00000 174 -3.6655 2.00000 175 -3.5415 2.00000 176 -3.5297 2.00000 177 -3.4192 2.00000 178 -3.3968 2.00000 179 -3.3331 2.00000 180 -3.3058 2.00000 181 -3.2964 2.00000 182 -3.2858 2.00000 183 -3.2705 2.00000 184 -3.2291 2.00000 185 -3.2169 2.00000 186 -3.1751 2.00000 187 -3.1496 2.00000 188 -3.1361 2.00000 189 -3.1220 2.00000 190 -3.1180 2.00000 191 -3.0802 2.00000 192 -3.0651 2.00000 193 -3.0543 2.00000 194 -3.0117 2.00000 195 -2.8877 2.00000 196 -2.8760 2.00000 197 -2.8329 2.00000 198 -2.7826 2.00000 199 -2.7771 2.00000 200 -2.7689 2.00000 201 -2.7283 2.00000 202 -2.7234 2.00000 203 -2.5892 2.00000 204 -2.5780 2.00000 205 -2.5613 2.00000 206 -2.5519 2.00000 207 -2.4702 2.00000 208 -2.4698 2.00000 209 -2.3817 2.00000 210 -2.3031 2.00000 211 -2.3016 2.00000 212 -2.2725 2.00000 213 -2.2578 2.00000 214 -2.2544 2.00000 215 -2.2476 2.00000 216 -2.2112 2.00000 217 -2.1540 2.00000 218 -2.1142 2.00000 219 -2.0004 2.00000 220 -1.9566 2.00000 221 -1.8783 2.00000 222 -1.8356 2.00000 223 -1.8343 2.00000 224 -1.8218 2.00000 225 -1.7713 2.00000 226 -1.7553 2.00000 227 -1.7317 2.00000 228 -1.7199 2.00000 229 -1.6210 2.00000 230 -1.5928 2.00000 231 -1.5642 2.00000 232 -1.5611 2.00000 233 -1.5198 2.00000 234 -1.4786 2.00000 235 -1.4573 2.00000 236 -1.4285 2.00000 237 -1.4264 2.00000 238 -1.3826 2.00000 239 -1.3815 2.00000 240 -1.3351 2.00000 241 -1.3225 2.00000 242 -1.3205 2.00000 243 -1.3148 2.00000 244 -1.2876 2.00000 245 -1.2400 2.00000 246 -1.2330 2.00000 247 -1.2152 2.00000 248 -1.1645 2.00000 249 -1.1537 2.00000 250 -1.1257 2.00000 251 -1.0821 2.00000 252 -1.0662 2.00000 253 -1.0625 2.00000 254 -1.0477 2.00000 255 -1.0165 2.00000 256 -0.9905 2.00000 257 -0.9795 2.00000 258 -0.9674 2.00000 259 -0.9505 2.00000 260 -0.9409 2.00000 261 -0.9394 2.00000 262 -0.9127 2.00000 263 -0.8988 2.00000 264 -0.8785 2.00000 265 -0.8054 2.00000 266 -0.7842 2.00000 267 -0.7685 2.00000 268 -0.7213 2.00000 269 -0.6997 2.00000 270 -0.6767 2.00000 271 -0.6521 2.00000 272 -0.6393 2.00000 273 -0.6341 2.00000 274 -0.6164 2.00000 275 -0.5719 2.00000 276 -0.5497 2.00000 277 -0.5070 2.00000 278 -0.4335 2.00000 279 -0.3567 2.00000 280 -0.3179 2.00000 281 5.4872 0.00000 282 5.6790 0.00000 283 5.8959 0.00000 284 5.9042 0.00000 285 6.1252 0.00000 286 6.1976 0.00000 287 6.3974 0.00000 288 6.7762 0.00000 289 6.9413 0.00000 290 6.9671 0.00000 291 7.1643 0.00000 292 7.1980 0.00000 293 7.2021 0.00000 294 7.2125 0.00000 295 7.3215 0.00000 296 7.3540 0.00000 297 7.4107 0.00000 298 7.4498 0.00000 299 7.5761 0.00000 300 7.5957 0.00000 301 7.6477 0.00000 302 7.6737 0.00000 303 7.7189 0.00000 304 7.7537 0.00000 305 7.7889 0.00000 306 7.8247 0.00000 307 7.8761 0.00000 308 7.8830 0.00000 309 7.9091 0.00000 310 7.9424 0.00000 311 7.9849 0.00000 312 8.0267 0.00000 313 8.0335 0.00000 314 8.0910 0.00000 315 8.1189 0.00000 316 8.1301 0.00000 317 8.1346 0.00000 318 8.1772 0.00000 319 8.2006 0.00000 320 8.2763 0.00000 321 8.2883 0.00000 322 8.3107 0.00000 323 8.3110 0.00000 324 8.4044 0.00000 325 8.4141 0.00000 326 8.4318 0.00000 327 8.5046 0.00000 328 8.5337 0.00000 329 8.5706 0.00000 330 8.6622 0.00000 331 8.6707 0.00000 332 8.6752 0.00000 333 8.7155 0.00000 334 8.7333 0.00000 335 8.7505 0.00000 336 8.8227 0.00000 337 8.8304 0.00000 338 8.8578 0.00000 339 8.8826 0.00000 340 8.9421 0.00000 341 8.9463 0.00000 342 8.9829 0.00000 343 8.9919 0.00000 344 9.0403 0.00000 345 9.0636 0.00000 346 9.0972 0.00000 347 9.1316 0.00000 348 9.1871 0.00000 349 9.2333 0.00000 350 9.2370 0.00000 351 9.2578 0.00000 352 9.2626 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.719 0.129 -0.000 -0.001 -0.002 -0.000 -0.001 -0.001 0.129 -2.146 -0.000 -0.002 -0.002 -0.000 -0.002 -0.002 -0.000 -0.000 -16.753 0.000 -0.000 -16.506 0.000 -0.000 -0.001 -0.002 0.000 -16.754 0.001 0.000 -16.507 0.001 -0.002 -0.002 -0.000 0.001 -16.755 -0.000 0.001 -16.509 -0.000 -0.000 -16.506 0.000 -0.000 -16.256 0.000 -0.000 -0.001 -0.002 0.000 -16.507 0.001 0.000 -16.257 0.001 -0.001 -0.002 -0.000 0.001 -16.509 -0.000 0.001 -16.258 -0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.002 0.001 0.000 -0.002 0.001 0.001 0.000 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 -0.000 -0.000 -0.002 -0.000 -0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.006 0.000 -0.020 -0.031 0.000 0.020 0.031 0.000 0.000 0.000 -0.001 0.001 -0.006 0.218 0.000 0.094 0.040 0.000 -0.081 -0.022 0.000 0.000 0.003 0.000 -0.002 0.000 0.000 3.354 0.000 0.000 -1.326 0.000 0.000 0.033 0.015 0.000 0.000 0.000 -0.020 0.094 0.000 3.325 0.032 0.000 -1.315 -0.020 0.000 0.000 0.036 -0.015 -0.010 -0.031 0.040 0.000 0.032 3.175 0.000 -0.020 -1.178 0.000 0.000 -0.024 -0.013 0.000 0.000 0.000 -1.326 0.000 0.000 1.310 0.000 0.000 -0.026 -0.013 0.000 0.000 0.000 0.020 -0.081 0.000 -1.315 -0.020 0.000 1.315 0.009 0.000 0.000 -0.029 0.016 0.009 0.031 -0.022 0.000 -0.020 -1.178 0.000 0.009 1.191 0.000 0.000 0.019 0.012 0.002 0.000 0.000 0.033 0.000 0.000 -0.026 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.015 0.000 0.000 -0.013 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.000 0.003 0.000 0.036 -0.024 0.000 -0.029 0.019 0.000 0.000 0.006 0.002 -0.001 -0.001 0.000 0.000 -0.015 -0.013 0.000 0.016 0.012 0.000 0.000 0.002 0.003 -0.000 0.001 -0.002 0.000 -0.010 0.000 0.000 0.009 0.002 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2988097 Edisp (eV): -12.59933 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1157.32871 1157.32871 1157.32871 Ewald -5235.15506 -8183.90008 -7481.86914 0.00000 -0.00000 425.08986 Hartree 5984.77398 3899.37064 4284.92508 -0.00001 0.00000 289.31606 E(xc) -2509.85028 -2513.70738 -2512.03945 0.00014 0.00002 1.21399 Local -9034.87051 -4179.25617 -5128.37484 0.00178 0.00001 -688.11767 n-local -688.27400 -695.97740 -691.30433 -0.01459 0.00046 -1.04951 augment 157.47125 168.56699 158.34871 -0.00229 0.00031 -1.08068 Kinetic 10182.59920 10362.21905 10226.49993 0.06240 -0.00044 -25.71552 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.87864 -14.46740 -13.74747 -0.00000 0.00000 0.38962 ------------------------------------------------------------------------------------- Total 0.14464 0.17696 -0.23279 0.00000 0.00000 0.04614 in kB 0.15532 0.19003 -0.24998 0.00000 0.00000 0.04955 external pressure = 0.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1492.00 direct lattice vectors reciprocal lattice vectors 19.663826384 0.000000000 -0.073661897 0.050871816 -0.062294480 0.004541778 9.831913192 8.026393402 -0.036830949 0.000000000 0.124588959 0.000000000 -0.844255516 0.000000000 9.456386578 0.000396273 0.000000000 0.105784017 length of vectors 19.663964355 12.692157601 9.493998867 0.080555395 0.124588959 0.105784759 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 0.306E-05 0.542E+02 0.131E+03 0.124E-10 -.548E+02 0.735E+00 0.271E-19 0.555E+00 -.273E-02 -.122E-06 -.448E-03 0.132E+03 -.306E-05 -.542E+02 -.131E+03 -.116E-10 0.548E+02 -.735E+00 -.271E-19 -.555E+00 0.273E-02 0.122E-06 0.448E-03 -.133E+03 0.737E-06 0.518E+02 0.132E+03 0.124E-10 -.523E+02 0.112E+01 0.000E+00 0.459E+00 -.393E-02 0.141E-06 -.305E-03 0.133E+03 -.737E-06 -.518E+02 -.132E+03 -.513E-12 0.523E+02 -.112E+01 0.000E+00 -.459E+00 0.393E-02 -.141E-06 0.305E-03 -.319E+02 -.768E+02 -.638E+02 0.314E+02 0.762E+02 0.645E+02 0.397E+00 0.604E+00 -.583E+00 -.258E-03 -.206E-02 0.253E-03 0.319E+02 -.768E+02 0.638E+02 -.314E+02 0.762E+02 -.645E+02 -.397E+00 0.604E+00 0.583E+00 0.258E-03 -.206E-02 -.253E-03 0.319E+02 0.768E+02 0.638E+02 -.314E+02 -.762E+02 -.645E+02 -.397E+00 -.604E+00 0.583E+00 0.258E-03 0.206E-02 -.253E-03 -.319E+02 0.768E+02 -.638E+02 0.314E+02 -.762E+02 0.645E+02 0.397E+00 -.604E+00 -.583E+00 -.258E-03 0.206E-02 0.253E-03 -.716E-12 0.239E-13 -.201E-11 -.159E-12 -.205E-14 -.144E-14 0.162E-26 0.000E+00 0.000E+00 0.549E-12 0.293E-12 -.154E-12 0.209E-13 0.901E-13 0.233E-13 0.258E-12 -.798E-11 -.147E-11 -.121E-26 0.000E+00 0.646E-26 0.138E-11 -.189E-12 0.391E-12 -.510E-13 -.514E-13 -.179E-13 0.151E-12 -.816E-13 0.192E-12 -.101E-27 0.000E+00 0.000E+00 -.628E-12 0.449E-12 0.602E-12 -.414E-12 -.280E-12 0.189E-11 0.458E-13 0.417E-13 0.200E-13 0.141E-25 0.000E+00 0.000E+00 -.156E-11 -.263E-12 -.179E-11 -.134E+01 0.495E+01 0.756E+01 0.129E+01 -.487E+01 -.831E+01 0.619E-01 -.543E-01 0.729E+00 0.937E-04 0.233E-04 -.313E-03 0.134E+01 0.495E+01 -.756E+01 -.129E+01 -.487E+01 0.831E+01 -.619E-01 -.543E-01 -.729E+00 -.937E-04 0.233E-04 0.313E-03 0.134E+01 -.495E+01 -.756E+01 -.129E+01 0.487E+01 0.831E+01 -.619E-01 0.543E-01 -.729E+00 -.937E-04 -.233E-04 0.313E-03 -.134E+01 -.495E+01 0.756E+01 0.129E+01 0.487E+01 -.831E+01 0.619E-01 0.543E-01 0.729E+00 0.937E-04 -.233E-04 -.313E-03 -.638E+02 -.626E+01 -.131E+01 0.629E+02 0.483E+01 0.264E+01 0.877E+00 0.144E+01 -.133E+01 -.929E-03 0.412E-02 -.113E-03 0.638E+02 -.626E+01 0.131E+01 -.629E+02 0.483E+01 -.264E+01 -.877E+00 0.144E+01 0.133E+01 0.929E-03 0.412E-02 0.113E-03 0.638E+02 0.626E+01 0.131E+01 -.629E+02 -.483E+01 -.264E+01 -.877E+00 -.144E+01 0.133E+01 0.929E-03 -.412E-02 0.113E-03 -.638E+02 0.626E+01 -.131E+01 0.629E+02 -.483E+01 0.264E+01 0.877E+00 -.144E+01 -.133E+01 -.929E-03 -.412E-02 -.113E-03 0.391E+02 0.571E+01 0.731E+01 -.412E+02 -.563E+01 -.662E+01 0.217E+01 -.785E-01 -.684E+00 0.232E-03 -.221E-03 0.145E-02 -.391E+02 0.571E+01 -.731E+01 0.412E+02 -.563E+01 0.662E+01 -.217E+01 -.785E-01 0.684E+00 -.231E-03 -.221E-03 -.145E-02 -.391E+02 -.571E+01 -.731E+01 0.412E+02 0.563E+01 0.662E+01 -.217E+01 0.785E-01 0.684E+00 -.232E-03 0.221E-03 -.145E-02 0.391E+02 -.571E+01 0.731E+01 -.412E+02 0.563E+01 -.662E+01 0.217E+01 0.785E-01 -.684E+00 0.231E-03 0.221E-03 0.145E-02 0.281E+02 -.346E-05 -.574E+02 -.286E+02 -.495E-12 0.576E+02 0.491E+00 0.000E+00 -.230E+00 -.193E-02 -.217E-06 0.380E-02 -.281E+02 0.346E-05 0.574E+02 0.286E+02 0.942E-12 -.576E+02 -.491E+00 0.000E+00 0.230E+00 0.193E-02 0.217E-06 -.380E-02 0.144E+02 -.112E-05 0.824E+02 -.145E+02 0.113E-12 -.830E+02 0.112E+00 0.000E+00 0.642E+00 0.991E-03 0.125E-06 0.720E-02 -.144E+02 0.112E-05 -.824E+02 0.145E+02 -.224E-11 0.830E+02 -.112E+00 0.000E+00 -.642E+00 -.991E-03 -.125E-06 -.720E-02 0.223E+02 -.831E+02 0.316E+02 -.225E+02 0.833E+02 -.321E+02 0.282E+00 -.156E+00 0.374E+00 0.165E-02 0.107E-02 -.387E-02 -.223E+02 -.831E+02 -.316E+02 0.225E+02 0.833E+02 0.321E+02 -.282E+00 -.156E+00 -.374E+00 -.165E-02 0.107E-02 0.387E-02 -.223E+02 0.831E+02 -.316E+02 0.225E+02 -.833E+02 0.321E+02 -.282E+00 0.156E+00 -.374E+00 -.165E-02 -.107E-02 0.387E-02 0.223E+02 0.831E+02 0.316E+02 -.225E+02 -.833E+02 -.321E+02 0.282E+00 0.156E+00 0.374E+00 0.165E-02 -.107E-02 -.387E-02 0.305E+02 -.205E+03 0.102E+03 -.407E+02 0.240E+03 -.121E+03 0.102E+02 -.348E+02 0.197E+02 -.447E-03 0.669E-03 0.181E-02 -.305E+02 -.205E+03 -.102E+03 0.407E+02 0.240E+03 0.121E+03 -.102E+02 -.348E+02 -.197E+02 0.447E-03 0.668E-03 -.181E-02 -.305E+02 0.205E+03 -.102E+03 0.407E+02 -.240E+03 0.121E+03 -.102E+02 0.348E+02 -.197E+02 0.447E-03 -.669E-03 -.181E-02 0.305E+02 0.205E+03 0.102E+03 -.407E+02 -.240E+03 -.121E+03 0.102E+02 0.348E+02 0.197E+02 -.447E-03 -.668E-03 0.181E-02 -.303E+01 0.217E+03 0.126E+03 -.653E+01 -.251E+03 -.148E+03 0.960E+01 0.345E+02 0.225E+02 -.426E-02 -.165E-02 -.603E-02 0.303E+01 0.217E+03 -.126E+03 0.653E+01 -.251E+03 0.148E+03 -.960E+01 0.345E+02 -.225E+02 0.427E-02 -.166E-02 0.603E-02 0.303E+01 -.217E+03 -.126E+03 0.653E+01 0.251E+03 0.148E+03 -.960E+01 -.345E+02 -.225E+02 0.426E-02 0.165E-02 0.603E-02 -.303E+01 -.217E+03 0.126E+03 -.653E+01 0.251E+03 -.148E+03 0.960E+01 -.345E+02 0.225E+02 -.427E-02 0.166E-02 -.603E-02 0.276E+02 -.780E+01 -.250E+03 -.420E+02 0.794E+01 0.292E+03 0.144E+02 -.167E+00 -.421E+02 -.589E-02 0.227E-02 0.529E-02 -.276E+02 -.780E+01 0.250E+03 0.420E+02 0.794E+01 -.292E+03 -.144E+02 -.167E+00 0.421E+02 0.589E-02 0.227E-02 -.529E-02 -.276E+02 0.780E+01 0.250E+03 0.420E+02 -.794E+01 -.292E+03 -.144E+02 0.167E+00 0.421E+02 0.589E-02 -.227E-02 -.529E-02 0.276E+02 0.780E+01 -.250E+03 -.420E+02 -.794E+01 0.292E+03 0.144E+02 0.167E+00 -.421E+02 -.589E-02 -.227E-02 0.529E-02 -.179E+02 -.205E+03 0.113E+03 0.987E+01 0.239E+03 -.131E+03 0.811E+01 -.340E+02 0.182E+02 0.152E-02 0.619E-02 0.854E-02 0.179E+02 -.205E+03 -.113E+03 -.987E+01 0.239E+03 0.131E+03 -.811E+01 -.340E+02 -.182E+02 -.152E-02 0.619E-02 -.854E-02 0.179E+02 0.205E+03 -.113E+03 -.987E+01 -.239E+03 0.131E+03 -.811E+01 0.340E+02 -.182E+02 -.152E-02 -.619E-02 -.854E-02 -.179E+02 0.205E+03 0.113E+03 0.987E+01 -.239E+03 -.131E+03 0.811E+01 0.340E+02 0.182E+02 0.152E-02 -.619E-02 0.854E-02 0.242E+02 0.199E+03 0.107E+03 -.351E+02 -.233E+03 -.126E+03 0.110E+02 0.343E+02 0.183E+02 0.563E-02 0.430E-02 0.266E-02 -.242E+02 0.199E+03 -.107E+03 0.351E+02 -.233E+03 0.126E+03 -.110E+02 0.343E+02 -.183E+02 -.563E-02 0.430E-02 -.266E-02 -.242E+02 -.199E+03 -.107E+03 0.351E+02 0.233E+03 0.126E+03 -.110E+02 -.343E+02 -.183E+02 -.563E-02 -.430E-02 -.266E-02 0.242E+02 -.199E+03 0.107E+03 -.351E+02 0.233E+03 -.126E+03 0.110E+02 -.343E+02 0.183E+02 0.563E-02 -.430E-02 0.266E-02 0.393E+02 0.469E+01 -.212E+03 -.509E+02 -.287E+01 0.250E+03 0.117E+02 -.182E+01 -.378E+02 -.290E-02 0.194E-02 -.599E-03 -.393E+02 0.469E+01 0.212E+03 0.509E+02 -.287E+01 -.250E+03 -.117E+02 -.182E+01 0.378E+02 0.290E-02 0.194E-02 0.599E-03 -.393E+02 -.469E+01 0.212E+03 0.509E+02 0.287E+01 -.250E+03 -.117E+02 0.182E+01 0.378E+02 0.290E-02 -.194E-02 0.599E-03 0.393E+02 -.469E+01 -.212E+03 -.509E+02 0.287E+01 0.250E+03 0.117E+02 0.182E+01 -.378E+02 -.290E-02 -.194E-02 -.599E-03 -.251E+03 -.487E+02 -.885E+01 0.292E+03 0.548E+02 0.119E+02 -.408E+02 -.611E+01 -.311E+01 -.312E-02 0.379E-02 0.187E-02 0.251E+03 -.487E+02 0.885E+01 -.292E+03 0.548E+02 -.119E+02 0.408E+02 -.611E+01 0.311E+01 0.312E-02 0.379E-02 -.187E-02 0.251E+03 0.487E+02 0.885E+01 -.292E+03 -.548E+02 -.119E+02 0.408E+02 0.611E+01 0.311E+01 0.312E-02 -.379E-02 -.187E-02 -.251E+03 0.487E+02 -.885E+01 0.292E+03 -.548E+02 0.119E+02 -.408E+02 0.611E+01 -.311E+01 -.312E-02 -.379E-02 0.187E-02 -.265E+03 0.180E+02 0.198E+01 0.312E+03 -.186E+02 -.122E+01 -.467E+02 0.584E+00 -.781E+00 -.825E-02 0.560E-02 -.359E-02 0.265E+03 0.180E+02 -.198E+01 -.312E+03 -.186E+02 0.122E+01 0.467E+02 0.584E+00 0.781E+00 0.825E-02 0.560E-02 0.359E-02 0.265E+03 -.180E+02 -.198E+01 -.312E+03 0.186E+02 0.122E+01 0.467E+02 -.584E+00 0.781E+00 0.825E-02 -.560E-02 0.359E-02 -.265E+03 -.180E+02 0.198E+01 0.312E+03 0.186E+02 -.122E+01 -.467E+02 -.584E+00 -.781E+00 -.825E-02 -.560E-02 -.359E-02 -.643E+00 0.600E-05 -.114E+03 -.103E+02 0.443E-11 0.788E+02 0.110E+02 0.000E+00 0.348E+02 0.440E-02 -.331E-06 -.142E-01 0.643E+00 -.600E-05 0.114E+03 0.103E+02 -.117E-10 -.788E+02 -.110E+02 0.000E+00 -.348E+02 -.440E-02 0.331E-06 0.142E-01 0.326E+01 0.538E-05 -.117E+03 -.881E+01 0.354E-11 0.838E+02 0.554E+01 0.000E+00 0.328E+02 0.899E-02 -.402E-06 -.575E-02 -.326E+01 -.538E-05 0.117E+03 0.881E+01 -.357E-11 -.838E+02 -.554E+01 0.000E+00 -.328E+02 -.899E-02 0.402E-06 0.575E-02 0.196E+02 0.562E+02 -.172E+00 -.221E+02 -.240E+02 -.107E+02 0.253E+01 -.322E+02 0.109E+02 -.211E-02 -.851E-02 -.790E-02 -.196E+02 0.562E+02 0.172E+00 0.221E+02 -.240E+02 0.107E+02 -.253E+01 -.322E+02 -.109E+02 0.211E-02 -.851E-02 0.790E-02 -.196E+02 -.562E+02 0.172E+00 0.221E+02 0.240E+02 0.107E+02 -.253E+01 0.322E+02 -.109E+02 0.211E-02 0.851E-02 0.790E-02 0.196E+02 -.562E+02 -.172E+00 -.221E+02 0.240E+02 -.107E+02 0.253E+01 0.322E+02 0.109E+02 -.211E-02 0.851E-02 -.790E-02 0.174E+02 -.108E+03 0.154E+03 -.525E+02 0.101E+03 -.173E+03 0.351E+02 0.719E+01 0.183E+02 0.288E-02 -.109E-01 0.136E-01 -.174E+02 -.108E+03 -.154E+03 0.525E+02 0.101E+03 0.173E+03 -.351E+02 0.719E+01 -.183E+02 -.288E-02 -.109E-01 -.136E-01 -.174E+02 0.108E+03 -.154E+03 0.525E+02 -.101E+03 0.173E+03 -.351E+02 -.719E+01 -.183E+02 -.288E-02 0.109E-01 -.136E-01 0.174E+02 0.108E+03 0.154E+03 -.525E+02 -.101E+03 -.173E+03 0.351E+02 -.719E+01 0.183E+02 0.288E-02 0.109E-01 0.136E-01 0.214E+02 0.144E+03 0.213E+02 -.544E+02 -.136E+03 -.739E+01 0.329E+02 -.858E+01 -.139E+02 0.379E-02 0.370E-02 0.151E-02 -.214E+02 0.144E+03 -.213E+02 0.544E+02 -.136E+03 0.739E+01 -.329E+02 -.858E+01 0.139E+02 -.379E-02 0.371E-02 -.151E-02 -.214E+02 -.144E+03 -.213E+02 0.544E+02 0.136E+03 0.739E+01 -.329E+02 0.858E+01 0.139E+02 -.379E-02 -.370E-02 -.151E-02 0.214E+02 -.144E+03 0.213E+02 -.544E+02 0.136E+03 -.739E+01 0.329E+02 0.858E+01 -.139E+02 0.379E-02 -.371E-02 0.151E-02 -.196E+02 0.380E+02 -.277E+02 0.402E+02 -.159E+02 0.400E+02 -.206E+02 -.222E+02 -.123E+02 -.331E-02 0.678E-02 -.581E-02 0.196E+02 0.380E+02 0.277E+02 -.402E+02 -.159E+02 -.400E+02 0.206E+02 -.222E+02 0.123E+02 0.331E-02 0.678E-02 0.581E-02 0.196E+02 -.380E+02 0.277E+02 -.402E+02 0.159E+02 -.400E+02 0.206E+02 0.222E+02 0.123E+02 0.331E-02 -.678E-02 0.581E-02 -.196E+02 -.380E+02 -.277E+02 0.402E+02 0.159E+02 0.400E+02 -.206E+02 0.222E+02 -.123E+02 -.331E-02 -.678E-02 -.581E-02 0.302E+02 0.147E-04 -.505E+02 -.586E+02 0.319E-11 0.278E+02 0.284E+02 0.000E+00 0.228E+02 0.546E-02 -.116E-06 -.186E-01 -.302E+02 -.147E-04 0.505E+02 0.586E+02 -.307E-11 -.278E+02 -.284E+02 0.000E+00 -.228E+02 -.546E-02 0.116E-06 0.186E-01 -.698E+02 0.198E-05 -.435E+02 0.776E+02 0.118E-11 0.457E+02 -.779E+01 0.212E-21 -.218E+01 0.460E-03 -.130E-06 -.105E-02 0.698E+02 -.198E-05 0.435E+02 -.776E+02 -.155E-11 -.457E+02 0.779E+01 -.212E-21 0.218E+01 -.460E-03 0.130E-06 0.105E-02 0.396E+02 -.819E-06 -.852E+02 -.444E+02 0.141E-11 0.922E+02 0.484E+01 0.169E-20 -.695E+01 -.929E-05 -.123E-07 -.460E-03 -.396E+02 0.819E-06 0.852E+02 0.444E+02 -.160E-11 -.922E+02 -.484E+01 -.169E-20 0.695E+01 0.929E-05 0.123E-07 0.460E-03 -.546E+02 0.455E-05 -.386E+02 0.615E+02 0.480E-12 0.412E+02 -.692E+01 0.000E+00 -.259E+01 0.399E-03 -.239E-07 -.110E-02 0.546E+02 -.455E-05 0.386E+02 -.615E+02 -.503E-12 -.412E+02 0.692E+01 0.000E+00 0.259E+01 -.399E-03 0.239E-07 0.110E-02 0.466E+02 0.835E-07 -.918E+02 -.516E+02 0.496E-12 0.986E+02 0.500E+01 -.212E-21 -.680E+01 0.366E-03 -.834E-07 -.492E-03 -.466E+02 -.835E-07 0.918E+02 0.516E+02 -.436E-12 -.986E+02 -.500E+01 0.212E-21 0.680E+01 -.366E-03 0.834E-07 0.492E-03 -.358E+02 0.284E+02 -.482E+02 0.401E+02 -.304E+02 0.533E+02 -.435E+01 0.198E+01 -.508E+01 0.383E-04 -.511E-03 -.371E-04 0.358E+02 0.284E+02 0.482E+02 -.401E+02 -.304E+02 -.533E+02 0.435E+01 0.198E+01 0.508E+01 -.382E-04 -.511E-03 0.370E-04 0.358E+02 -.284E+02 0.482E+02 -.401E+02 0.304E+02 -.533E+02 0.435E+01 -.198E+01 0.508E+01 -.383E-04 0.511E-03 0.371E-04 -.358E+02 -.284E+02 -.482E+02 0.401E+02 0.304E+02 0.533E+02 -.435E+01 -.198E+01 -.508E+01 0.382E-04 0.511E-03 -.370E-04 0.432E+02 0.662E+02 0.175E+02 -.478E+02 -.723E+02 -.192E+02 0.465E+01 0.608E+01 0.162E+01 0.207E-03 -.343E-03 0.710E-04 -.432E+02 0.662E+02 -.175E+02 0.478E+02 -.723E+02 0.192E+02 -.465E+01 0.608E+01 -.162E+01 -.207E-03 -.343E-03 -.711E-04 -.432E+02 -.662E+02 -.175E+02 0.478E+02 0.723E+02 0.192E+02 -.465E+01 -.608E+01 -.162E+01 -.207E-03 0.343E-03 -.710E-04 0.432E+02 -.662E+02 0.175E+02 -.478E+02 0.723E+02 -.192E+02 0.465E+01 -.608E+01 0.162E+01 0.207E-03 0.343E-03 0.711E-04 -.627E+02 -.189E+02 0.462E+02 0.697E+02 0.186E+02 -.498E+02 -.697E+01 0.353E+00 0.357E+01 0.445E-03 -.881E-03 0.689E-03 0.627E+02 -.189E+02 -.462E+02 -.697E+02 0.186E+02 0.498E+02 0.697E+01 0.353E+00 -.357E+01 -.445E-03 -.881E-03 -.689E-03 0.627E+02 0.189E+02 -.462E+02 -.697E+02 -.186E+02 0.498E+02 0.697E+01 -.353E+00 -.357E+01 -.445E-03 0.881E-03 -.689E-03 -.627E+02 0.189E+02 0.462E+02 0.697E+02 -.186E+02 -.498E+02 -.697E+01 -.353E+00 0.357E+01 0.445E-03 0.881E-03 0.689E-03 -.190E+02 -.466E+02 -.233E+02 0.203E+02 0.503E+02 0.301E+02 -.125E+01 -.366E+01 -.686E+01 -.216E-03 -.573E-03 0.657E-03 0.190E+02 -.466E+02 0.233E+02 -.203E+02 0.503E+02 -.301E+02 0.125E+01 -.366E+01 0.686E+01 0.216E-03 -.573E-03 -.657E-03 0.190E+02 0.466E+02 0.233E+02 -.203E+02 -.503E+02 -.301E+02 0.125E+01 0.366E+01 0.686E+01 0.216E-03 0.573E-03 -.657E-03 -.190E+02 0.466E+02 -.233E+02 0.203E+02 -.503E+02 0.301E+02 -.125E+01 0.366E+01 -.686E+01 -.216E-03 0.573E-03 0.657E-03 -.331E+02 0.152E+02 0.586E+02 0.363E+02 -.126E+02 -.655E+02 -.310E+01 -.267E+01 0.696E+01 0.167E-03 0.326E-03 0.321E-03 0.331E+02 0.152E+02 -.586E+02 -.363E+02 -.126E+02 0.655E+02 0.310E+01 -.267E+01 -.696E+01 -.167E-03 0.326E-03 -.321E-03 0.331E+02 -.152E+02 -.586E+02 -.363E+02 0.126E+02 0.655E+02 0.310E+01 0.267E+01 -.696E+01 -.167E-03 -.326E-03 -.321E-03 -.331E+02 -.152E+02 0.586E+02 0.363E+02 0.126E+02 -.655E+02 -.310E+01 0.267E+01 0.696E+01 0.167E-03 -.326E-03 0.321E-03 -.424E+02 0.680E+02 -.122E+02 0.470E+02 -.740E+02 0.150E+02 -.460E+01 0.598E+01 -.281E+01 0.396E-03 0.631E-04 0.284E-03 0.424E+02 0.680E+02 0.122E+02 -.470E+02 -.740E+02 -.150E+02 0.460E+01 0.598E+01 0.281E+01 -.396E-03 0.630E-04 -.284E-03 0.424E+02 -.680E+02 0.122E+02 -.470E+02 0.740E+02 -.150E+02 0.460E+01 -.598E+01 0.281E+01 -.396E-03 -.631E-04 -.284E-03 -.424E+02 -.680E+02 -.122E+02 0.470E+02 0.740E+02 0.150E+02 -.460E+01 -.598E+01 -.281E+01 0.396E-03 -.630E-04 0.284E-03 -.165E+01 0.807E+02 -.479E+01 0.224E+01 -.883E+02 0.443E+01 -.618E+00 0.764E+01 0.340E+00 -.147E-03 -.235E-03 -.285E-03 0.165E+01 0.807E+02 0.479E+01 -.224E+01 -.883E+02 -.443E+01 0.618E+00 0.764E+01 -.340E+00 0.147E-03 -.235E-03 0.285E-03 0.165E+01 -.807E+02 0.479E+01 -.224E+01 0.883E+02 -.443E+01 0.618E+00 -.764E+01 -.340E+00 0.147E-03 0.235E-03 0.285E-03 -.165E+01 -.807E+02 -.479E+01 0.224E+01 0.883E+02 0.443E+01 -.618E+00 -.764E+01 0.340E+00 -.147E-03 0.235E-03 -.285E-03 0.430E+02 -.953E+01 0.219E+02 -.495E+02 0.112E+02 -.259E+02 0.648E+01 -.167E+01 0.395E+01 0.825E-04 0.215E-03 -.195E-03 -.430E+02 -.953E+01 -.219E+02 0.495E+02 0.112E+02 0.259E+02 -.648E+01 -.167E+01 -.395E+01 -.824E-04 0.215E-03 0.195E-03 -.430E+02 0.953E+01 -.219E+02 0.495E+02 -.112E+02 0.259E+02 -.648E+01 0.167E+01 -.395E+01 -.825E-04 -.215E-03 0.195E-03 0.430E+02 0.953E+01 0.219E+02 -.495E+02 -.112E+02 -.259E+02 0.648E+01 0.167E+01 0.395E+01 0.824E-04 -.215E-03 -.195E-03 -.594E+02 0.475E-05 0.176E+02 0.663E+02 0.753E-12 -.202E+02 -.697E+01 -.169E-20 0.260E+01 -.816E-03 0.626E-07 -.660E-03 0.594E+02 -.475E-05 -.176E+02 -.663E+02 -.693E-12 0.202E+02 0.697E+01 0.169E-20 -.260E+01 0.816E-03 -.626E-07 0.660E-03 0.132E+02 0.106E-05 -.798E+02 -.136E+02 0.211E-12 0.879E+02 0.418E+00 0.000E+00 -.811E+01 0.514E-03 -.967E-07 0.329E-04 -.132E+02 -.106E-05 0.798E+02 0.136E+02 -.148E-12 -.879E+02 -.418E+00 0.000E+00 0.811E+01 -.514E-03 0.967E-07 -.329E-04 ----------------------------------------------------------------------------------------------- -.528E-10 -.441E-11 -.202E-10 0.297E-12 0.185E-12 -.142E-13 0.439E-14 0.444E-15 0.533E-14 -.201E-10 0.419E-12 0.744E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34374 0.00000 3.86627 0.005225 -0.000000 0.007209 5.47583 0.00000 5.51645 -0.005225 -0.000000 -0.007209 2.97635 0.00000 8.95250 0.001334 -0.000000 -0.002852 15.84322 0.00000 0.43022 -0.001334 -0.000000 0.002852 22.79241 4.93477 7.87266 -0.002447 0.004445 0.002159 15.69099 4.93477 1.43640 0.002447 0.004445 -0.002159 5.85908 3.09163 1.47323 0.002447 -0.004445 -0.002159 12.96050 3.09163 7.90949 -0.002447 -0.004445 0.002159 9.40979 0.00000 4.69136 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.49383 4.01320 4.70978 0.000000 -0.000000 0.000000 14.32574 4.01320 4.67295 0.000000 -0.000000 0.000000 19.45158 3.99548 2.21725 0.005376 0.002727 -0.000988 19.03182 3.99548 7.09181 -0.005376 0.002727 0.000988 9.19991 4.03092 7.12864 -0.005376 -0.002727 0.000988 9.61966 4.03092 2.25408 0.005376 -0.002727 -0.000988 21.11672 5.31877 4.81399 -0.004952 0.006640 0.001563 17.36667 5.31877 4.49507 0.004952 0.006640 -0.001563 7.53476 2.70762 4.53190 0.004952 -0.006640 -0.001563 11.28481 2.70762 4.85082 -0.004952 -0.006640 0.001563 16.88764 2.73179 9.22926 0.008647 -0.002647 0.003894 21.59575 2.73179 0.07980 -0.008647 -0.002647 -0.003894 11.76384 5.29460 0.11663 -0.008647 0.002647 -0.003894 7.05573 5.29460 9.26609 0.008647 0.002647 0.003894 3.75065 0.00000 2.72295 0.001034 -0.000000 -0.005065 15.06892 0.00000 6.65978 -0.001034 -0.000000 0.005065 2.13941 0.00000 5.95858 0.001716 -0.000000 -0.004966 16.68016 0.00000 3.42414 -0.001716 -0.000000 0.004966 23.15196 6.25290 1.16338 0.000405 -0.001651 0.004188 15.33144 6.25290 8.14569 -0.000405 -0.001651 -0.004188 5.49953 1.77350 8.18252 -0.000405 0.001651 -0.004188 13.32004 1.77350 1.20021 0.000405 0.001651 0.004188 20.27503 3.84296 8.66678 0.003597 -0.006722 0.004249 18.20837 3.84296 0.64228 -0.003597 -0.006722 -0.004249 8.37645 4.18343 0.67911 -0.003597 0.006722 -0.004249 10.44312 4.18343 8.70361 0.003597 0.006722 0.004249 20.67209 4.18324 3.96243 0.006766 0.002244 0.012688 17.81131 4.18324 5.34663 -0.006766 0.002244 -0.012688 7.97939 3.84315 5.38346 -0.006766 -0.002244 -0.012688 10.84018 3.84315 3.99926 0.006766 -0.002244 0.012688 20.55276 5.18313 6.16820 -0.001475 -0.008727 0.003667 17.93064 5.18313 3.14087 0.001475 -0.008727 -0.003667 8.09873 2.84326 3.17770 0.001475 0.008727 -0.003667 10.72084 2.84326 6.20503 -0.001475 0.008727 0.003667 20.68197 6.61055 4.18408 -0.006520 0.010280 -0.011108 17.80143 6.61055 5.12499 0.006520 0.010280 0.011108 7.96951 1.41584 5.16182 0.006520 -0.010280 0.011108 10.85006 1.41584 4.22091 -0.006520 -0.010280 -0.011108 20.24931 1.43252 9.00296 -0.007315 0.000024 -0.000402 18.23409 1.43252 0.30611 0.007315 0.000024 0.000402 8.40217 6.59388 0.34294 0.007315 -0.000024 0.000402 10.41740 6.59388 9.03979 -0.007315 -0.000024 -0.000402 21.07015 2.95966 1.46685 0.007409 -0.000830 -0.006993 17.41325 2.95966 7.84221 -0.007409 -0.000830 0.006993 7.58133 5.06674 7.87904 -0.007409 0.000830 0.006993 11.23824 5.06674 1.50368 0.007409 0.000830 -0.006993 22.60310 5.37037 4.89349 0.004331 -0.009307 -0.002640 15.88029 5.37037 4.41558 -0.004331 -0.009307 0.002640 6.04838 2.65602 4.45241 -0.004331 0.009307 0.002640 12.77119 2.65602 4.93032 0.004331 0.009307 -0.002640 3.40438 2.70751 0.17218 0.007153 -0.001947 -0.000357 15.41520 2.70751 9.21054 -0.007153 -0.001947 0.000357 25.24711 5.31888 9.17371 -0.007153 0.001947 0.000357 13.23629 5.31888 0.13535 0.007153 0.001947 -0.000357 0.55706 0.00000 2.01210 0.012810 -0.000000 0.005665 18.26251 0.00000 7.37062 -0.012810 -0.000000 -0.005665 9.96692 0.00000 6.64745 -0.000696 -0.000000 0.001391 8.85265 0.00000 2.73527 0.000696 -0.000000 -0.001391 3.62961 2.75033 6.11647 -0.004296 0.009000 0.000492 15.18996 2.75033 3.26625 0.004296 0.009000 -0.000492 25.02187 5.27607 3.22942 0.004296 -0.009000 -0.000492 13.46153 5.27607 6.07964 -0.004296 -0.009000 0.000492 20.17107 5.82094 1.56050 -0.000397 0.006291 -0.004896 18.31233 5.82094 7.74856 0.000397 0.006291 0.004896 8.48041 2.20546 7.78539 0.000397 -0.006291 0.004896 10.33916 2.20546 1.59733 -0.000397 -0.006291 -0.004896 19.81514 2.40126 6.02683 -0.009252 0.001485 0.005332 18.66826 2.40126 3.28224 0.009252 0.001485 -0.005332 8.83635 5.62514 3.31907 0.009252 -0.001485 -0.005332 9.98322 5.62514 6.06366 -0.009252 -0.001485 0.005332 3.57317 3.00466 3.20597 -0.004503 -0.013723 -0.003534 15.24640 3.00466 6.17675 0.004503 -0.013723 0.003534 25.07831 5.02173 6.13992 0.004503 0.013723 0.003534 13.40509 5.02173 3.16914 -0.004503 0.013723 -0.003534 12.30098 0.00000 7.83299 -0.000153 -0.000000 0.001017 6.51859 0.00000 1.54974 0.000153 -0.000000 -0.001017 1.49668 0.00000 2.29623 -0.001994 -0.000000 -0.001544 17.32289 0.00000 7.08649 0.001994 -0.000000 0.001544 0.01538 0.00000 2.81755 -0.005923 -0.000000 0.000764 18.80419 0.00000 6.56518 0.005923 -0.000000 -0.000764 10.89644 0.00000 7.01253 0.008860 -0.000000 -0.008442 7.92313 0.00000 2.37019 -0.008860 -0.000000 0.008442 9.39652 0.00000 7.43395 -0.018843 -0.000000 0.006550 9.42305 0.00000 1.94877 0.018843 -0.000000 -0.006550 4.25255 2.44092 6.84605 0.000642 0.008840 0.007126 14.56702 2.44092 2.53668 -0.000642 0.008840 -0.007126 24.39893 5.58547 2.49985 -0.000642 -0.008840 -0.007126 14.08447 5.58547 6.80922 0.000642 -0.008840 0.007126 3.05457 1.97211 5.92103 -0.001417 -0.002907 -0.006069 15.76500 1.97211 3.46169 0.001417 -0.002907 0.006069 25.59692 6.05428 3.42486 0.001417 0.002907 0.006069 12.88648 6.05428 5.88420 -0.001417 0.002907 -0.006069 21.06155 5.78025 1.13255 -0.006372 0.002338 -0.001026 17.42185 5.78025 8.17651 0.006372 0.002338 0.001026 7.58994 2.24615 8.21334 0.006372 -0.002338 0.001026 11.22963 2.24615 1.16938 -0.006372 -0.002338 -0.001026 20.35047 6.27587 2.41872 0.003395 -0.005590 -0.009756 18.13293 6.27587 6.89034 -0.003395 -0.005590 0.009756 8.30101 1.75052 6.92718 -0.003395 0.005590 0.009756 10.51856 1.75052 2.45555 0.003395 0.005590 -0.009756 20.21290 2.71616 5.18367 -0.001117 -0.005879 -0.002369 18.27050 2.71616 4.12539 0.001117 -0.005879 0.002369 8.43859 5.31023 4.16222 0.001117 0.005879 0.002369 10.38099 5.31023 5.22050 -0.001117 0.005879 -0.002369 20.39243 1.67722 6.35485 0.004782 0.005305 0.008695 18.09097 1.67722 2.95421 -0.004782 0.005305 -0.008695 8.25906 6.34917 2.99104 -0.004782 -0.005305 -0.008695 10.56052 6.34917 6.39168 0.004782 -0.005305 0.008695 3.64522 2.01826 3.15640 0.003302 -0.002602 -0.004314 15.17435 2.01826 6.22632 -0.003302 -0.002602 0.004314 25.00626 6.00813 6.18949 -0.003302 0.002602 0.004314 13.47713 6.00813 3.11957 0.003302 0.002602 -0.004314 22.40770 3.20472 2.62649 0.001864 0.006167 0.001354 16.07570 3.20472 6.68257 -0.001864 0.006167 -0.001354 6.24378 4.82168 6.71941 -0.001864 -0.006167 -0.001354 12.57579 4.82168 2.66332 0.001864 -0.006167 0.001354 13.24347 0.00000 7.51662 -0.009446 -0.000000 0.002222 5.57610 0.00000 1.86611 0.009446 -0.000000 -0.002222 12.28152 0.00000 8.81432 0.001254 -0.000000 0.008785 6.53805 0.00000 0.56840 -0.001254 -0.000000 -0.008785 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3164147019 eV energy without entropy= -689.3164147019 energy(sigma->0) = -689.31641470 d Force = 0.2590166E-03[ 0.206E-03, 0.312E-03] d Energy = 0.2737338E-03-0.147E-04 d Force = 0.5376264E+00[ 0.538E+00, 0.538E+00] d Ewald = 0.6584583E+00-0.121E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000274 1 .order -0.000278 -0.000333 -0.000223 (g-gl).g = 0.954E-03 g.g = 0.101E-02 gl.gl = 0.195E-02 g(Force) = 0.957E-03 g(Stress)= 0.495E-04 ortho = 0.140E-03 gamma = 0.48792 trial = 0.30927 opt step = 0.93445 (harmonic = 0.93445) maximal distance =0.00195033 next E = -689.316643 (d E = -0.00050) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 18.8 % volume of typ 2: 5.6 % volume of typ 3: 2.4 % volume of typ 4: 2.2 % volume of typ 5: 5.9 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.038 6.025 0.229 8.291 2 2.038 6.025 0.229 8.291 3 2.066 6.083 0.311 8.460 4 2.066 6.083 0.311 8.460 5 2.049 6.058 0.278 8.385 6 2.049 6.058 0.278 8.385 7 2.049 6.058 0.278 8.385 8 2.049 6.058 0.278 8.385 9 0.261 0.409 0.278 0.949 10 0.249 0.388 0.264 0.901 11 0.268 0.418 0.279 0.965 12 0.268 0.418 0.279 0.965 13 0.258 0.392 0.259 0.909 14 0.258 0.392 0.259 0.909 15 0.258 0.392 0.259 0.909 16 0.258 0.392 0.259 0.909 17 1.049 1.907 0.827 3.783 18 1.049 1.907 0.827 3.783 19 1.049 1.907 0.827 3.783 20 1.049 1.907 0.827 3.783 21 1.049 1.905 0.827 3.781 22 1.049 1.905 0.827 3.781 23 1.049 1.905 0.827 3.781 24 1.049 1.905 0.827 3.781 25 1.318 2.859 0.004 4.181 26 1.318 2.859 0.004 4.181 27 1.318 2.852 0.003 4.173 28 1.318 2.852 0.003 4.173 29 1.318 2.863 0.003 4.183 30 1.318 2.863 0.003 4.183 31 1.318 2.863 0.003 4.183 32 1.318 2.863 0.003 4.183 33 1.260 2.932 0.015 4.206 34 1.260 2.932 0.015 4.206 35 1.260 2.932 0.015 4.206 36 1.260 2.932 0.015 4.206 37 1.263 2.920 0.015 4.198 38 1.263 2.920 0.015 4.198 39 1.263 2.920 0.015 4.198 40 1.263 2.920 0.015 4.198 41 1.264 2.923 0.016 4.204 42 1.264 2.923 0.016 4.204 43 1.264 2.923 0.016 4.204 44 1.264 2.923 0.016 4.204 45 1.259 2.927 0.014 4.200 46 1.259 2.927 0.014 4.200 47 1.259 2.927 0.014 4.200 48 1.259 2.927 0.014 4.200 49 1.259 2.929 0.014 4.202 50 1.259 2.929 0.014 4.202 51 1.259 2.929 0.014 4.202 52 1.259 2.929 0.014 4.202 53 1.259 2.923 0.014 4.197 54 1.259 2.923 0.014 4.197 55 1.259 2.923 0.014 4.197 56 1.259 2.923 0.014 4.197 57 1.260 2.927 0.015 4.202 58 1.260 2.927 0.015 4.202 59 1.260 2.927 0.015 4.202 60 1.260 2.927 0.015 4.202 61 1.269 2.901 0.017 4.188 62 1.269 2.901 0.017 4.188 63 1.269 2.901 0.017 4.188 64 1.269 2.901 0.017 4.188 65 1.232 2.987 0.013 4.232 66 1.232 2.987 0.013 4.232 67 1.230 3.000 0.012 4.242 68 1.230 3.000 0.012 4.242 69 1.237 2.976 0.012 4.225 70 1.237 2.976 0.012 4.225 71 1.237 2.976 0.012 4.225 72 1.237 2.976 0.012 4.225 73 1.242 2.969 0.013 4.225 74 1.242 2.969 0.013 4.225 75 1.242 2.969 0.013 4.225 76 1.242 2.969 0.013 4.225 77 1.236 2.981 0.013 4.230 78 1.236 2.981 0.013 4.230 79 1.236 2.981 0.013 4.230 80 1.236 2.981 0.013 4.230 81 1.232 2.993 0.011 4.237 82 1.232 2.993 0.011 4.237 83 1.232 2.993 0.011 4.237 84 1.232 2.993 0.011 4.237 85 1.239 2.963 0.012 4.214 86 1.239 2.963 0.012 4.214 87 0.150 0.006 0.000 0.156 88 0.150 0.006 0.000 0.156 89 0.155 0.006 0.000 0.161 90 0.155 0.006 0.000 0.161 91 0.141 0.006 0.000 0.148 92 0.141 0.006 0.000 0.148 93 0.155 0.006 0.000 0.161 94 0.155 0.006 0.000 0.161 95 0.141 0.006 0.000 0.148 96 0.141 0.006 0.000 0.148 97 0.141 0.006 0.000 0.148 98 0.141 0.006 0.000 0.148 99 0.148 0.006 0.000 0.155 100 0.148 0.006 0.000 0.155 101 0.148 0.006 0.000 0.155 102 0.148 0.006 0.000 0.155 103 0.148 0.006 0.000 0.154 104 0.148 0.006 0.000 0.154 105 0.148 0.006 0.000 0.154 106 0.148 0.006 0.000 0.154 107 0.150 0.006 0.000 0.156 108 0.150 0.006 0.000 0.156 109 0.150 0.006 0.000 0.156 110 0.150 0.006 0.000 0.156 111 0.149 0.006 0.000 0.156 112 0.149 0.006 0.000 0.156 113 0.149 0.006 0.000 0.156 114 0.149 0.006 0.000 0.156 115 0.149 0.006 0.000 0.156 116 0.149 0.006 0.000 0.156 117 0.149 0.006 0.000 0.156 118 0.149 0.006 0.000 0.156 119 0.147 0.006 0.000 0.154 120 0.147 0.006 0.000 0.154 121 0.147 0.006 0.000 0.154 122 0.147 0.006 0.000 0.154 123 0.144 0.006 0.000 0.150 124 0.144 0.006 0.000 0.150 125 0.144 0.006 0.000 0.150 126 0.144 0.006 0.000 0.150 127 0.146 0.006 0.000 0.152 128 0.146 0.006 0.000 0.152 129 0.150 0.006 0.000 0.156 130 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 111.49 249.13 11.74 372.36 total amount of memory used by VASP MPI-rank0 323875. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 190281. kBytes fftplans : 11318. kBytes grid : 55673. kBytes one-center: 1054. kBytes wavefun : 35549. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 259805.219 User time (sec): 259720.826 System time (sec): 84.393 Elapsed time (sec): 260445.150 Maximum memory used (kb): 410476. Average memory used (kb): N/A Minor page faults: 3472448 Major page faults: 0 Voluntary context switches: 7932